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 nid01159 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0808461 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_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE prod1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 50000000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 61.9323 0 0 Info: PERIODIC CELL BASIS 2 0 67.3284 0 Info: PERIODIC CELL BASIS 3 0 0 84.0078 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 4.24958e-05 4.24958e-05 -1.96818e-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 88 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 1396558906 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: 1.07369 Info: TIME FOR READING PDB FILE: 0.140119 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 = 1.00851 g/cm^3 Info: ATOM DENSITY = 0.103484 atoms/A^3 Info: ***************************** Info: Reading from binary file prod1.coor Info: Info: Entering startup at 1.73061 s, 3315.04 MB of memory in use Info: Startup phase 0 took 0.000398159 s, 3315.04 MB of memory in use Info: Startup phase 1 took 0.212431 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000488043 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.000221968 s, 3323.71 MB of memory in use Info: PATCH GRID IS 6 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file prod1.vel Info: REMOVING COM VELOCITY -0.0274993 0.0918039 -0.0227274 Info: LARGEST PATCH (34) HAS 564 ATOMS Info: Startup phase 4 took 0.0456729 s, 3329.72 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 0.00671315 s, 3329.72 MB of memory in use Info: Startup phase 6 took 0.0054369 s, 3329.72 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00921202 s, 3329.72 MB of memory in use Info: CREATING 2448 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.00543308 s, 3329.72 MB of memory in use Info: Startup phase 9 took 0.000257969 s, 3329.72 MB of memory in use Info: Startup phase 10 took 8.29697e-05 s, 3329.72 MB of memory in use Info: Finished startup at 2.01696 s, 3329.72 MB of memory in use Info: useSync: 1 useProxySync: 0 PRESSURE: 38700000 -280.256 273.82 187.89 273.82 -154.973 315.517 187.89 315.517 -583.407 GPRESSURE: 38700000 -191.743 191.823 259.178 199.431 -201.746 348.482 219.086 306.15 -543.631 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38700000 1901.7083 10513.2806 6887.3807 85.2952 -81366.4392 531.4334 0.0000 0.0000 24297.9480 -37149.3932 308.7815 -61447.3412 -36968.4544 308.7815 -339.5455 -312.3732 350295.9485 -339.5455 -312.3732 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 2.15846 LDB: ============== END OF LOAD BALANCING =============== 2.15878 LDB: =============== DONE WITH MIGRATION ================ 2.16077 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.66157 LDB: Largest compute 320 load 0.114745 is 46.0% of average load 0.249378 LDB: Average compute 0.012145 is 4.9% of average load 0.249378 LDB: Partitioning computes with target load 0.024938 LDB: Partitioning compute 121 with load 0.078036 by 4 LDB: Partitioning compute 1222 with load 0.088808 by 4 LDB: Partitioning compute 1226 with load 0.030501 by 2 LDB: Partitioning compute 1236 with load 0.033161 by 2 LDB: Partitioning compute 137 with load 0.081411 by 4 LDB: Partitioning compute 1574 with load 0.088415 by 4 LDB: Partitioning compute 1578 with load 0.032655 by 2 LDB: Partitioning compute 1588 with load 0.039232 by 2 LDB: Partitioning compute 123 with load 0.087942 by 4 LDB: Partitioning compute 1266 with load 0.111525 by 5 LDB: Partitioning compute 1270 with load 0.040129 by 2 LDB: Partitioning compute 1280 with load 0.038899 by 2 LDB: Partitioning compute 91 with load 0.068868 by 3 LDB: Partitioning compute 562 with load 0.086585 by 4 LDB: Partitioning compute 566 with load 0.033521 by 2 LDB: Partitioning compute 576 with load 0.036629 by 2 LDB: Partitioning compute 78 with load 0.073034 by 3 LDB: Partitioning compute 276 with load 0.097695 by 4 LDB: Partitioning compute 280 with load 0.031564 by 2 LDB: Partitioning compute 290 with load 0.030082 by 2 LDB: Partitioning compute 136 with load 0.070571 by 3 LDB: Partitioning compute 1552 with load 0.095573 by 4 LDB: Partitioning compute 1556 with load 0.030633 by 2 LDB: Partitioning compute 1566 with load 0.035948 by 2 LDB: Partitioning compute 89 with load 0.082889 by 4 LDB: Partitioning compute 518 with load 0.096510 by 4 LDB: Partitioning compute 522 with load 0.029736 by 2 LDB: Partitioning compute 532 with load 0.033706 by 2 LDB: Partitioning compute 124 with load 0.075683 by 4 LDB: Partitioning compute 1288 with load 0.086862 by 4 LDB: Partitioning compute 1292 with load 0.034013 by 2 LDB: Partitioning compute 1302 with load 0.029742 by 2 LDB: Partitioning compute 133 with load 0.072598 by 3 LDB: Partitioning compute 1486 with load 0.099141 by 4 LDB: Partitioning compute 1490 with load 0.033380 by 2 LDB: Partitioning compute 1500 with load 0.044183 by 2 LDB: Partitioning compute 82 with load 0.076298 by 4 LDB: Partitioning compute 364 with load 0.092768 by 4 LDB: Partitioning compute 368 with load 0.032262 by 2 LDB: Partitioning compute 378 with load 0.031234 by 2 LDB: Partitioning compute 118 with load 0.080951 by 4 LDB: Partitioning compute 1156 with load 0.093206 by 4 LDB: Partitioning compute 1160 with load 0.036868 by 2 LDB: Partitioning compute 1170 with load 0.035789 by 2 LDB: Partitioning compute 134 with load 0.077047 by 4 LDB: Partitioning compute 1508 with load 0.089163 by 4 LDB: Partitioning compute 1512 with load 0.032676 by 2 LDB: Partitioning compute 1522 with load 0.039845 by 2 LDB: Partitioning compute 100 with load 0.073354 by 3 LDB: Partitioning compute 760 with load 0.094073 by 4 LDB: Partitioning compute 764 with load 0.032150 by 2 LDB: Partitioning compute 774 with load 0.036391 by 2 LDB: Partitioning compute 142 with load 0.062850 by 3 LDB: Partitioning compute 1684 with load 0.077591 by 4 LDB: Partitioning compute 1688 with load 0.025826 by 2 LDB: Partitioning compute 1698 with load 0.036196 by 2 LDB: Partitioning compute 88 with load 0.086007 by 4 LDB: Partitioning compute 496 with load 0.103234 by 5 LDB: Partitioning compute 500 with load 0.032284 by 2 LDB: Partitioning compute 510 with load 0.038136 by 2 LDB: Partitioning compute 75 with load 0.084383 by 4 LDB: Partitioning compute 210 with load 0.097496 by 4 LDB: Partitioning compute 214 with load 0.029798 by 2 LDB: Partitioning compute 224 with load 0.037619 by 2 LDB: Partitioning compute 104 with load 0.076071 by 4 LDB: Partitioning compute 848 with load 0.088140 by 4 LDB: Partitioning compute 852 with load 0.031435 by 2 LDB: Partitioning compute 862 with load 0.036010 by 2 LDB: Partitioning compute 93 with load 0.083585 by 4 LDB: Partitioning compute 606 with load 0.098673 by 4 LDB: Partitioning compute 610 with load 0.034018 by 2 LDB: Partitioning compute 620 with load 0.036476 by 2 LDB: Partitioning compute 107 with load 0.071169 by 3 LDB: Partitioning compute 914 with load 0.090119 by 4 LDB: Partitioning compute 918 with load 0.029689 by 2 LDB: Partitioning compute 928 with load 0.037245 by 2 LDB: Partitioning compute 111 with load 0.071692 by 3 LDB: Partitioning compute 1002 with load 0.084855 by 4 LDB: Partitioning compute 1006 with load 0.030868 by 2 LDB: Partitioning compute 1016 with load 0.033661 by 2 LDB: Partitioning compute 95 with load 0.073964 by 3 LDB: Partitioning compute 650 with load 0.094271 by 4 LDB: Partitioning compute 654 with load 0.030138 by 2 LDB: Partitioning compute 664 with load 0.038805 by 2 LDB: Partitioning compute 129 with load 0.068030 by 3 LDB: Partitioning compute 1398 with load 0.082516 by 4 LDB: Partitioning compute 1402 with load 0.028734 by 2 LDB: Partitioning compute 1412 with load 0.031054 by 2 LDB: Partitioning compute 143 with load 0.071544 by 3 LDB: Partitioning compute 1706 with load 0.088851 by 4 LDB: Partitioning compute 1710 with load 0.030749 by 2 LDB: Partitioning compute 1720 with load 0.033606 by 2 LDB: Partitioning compute 81 with load 0.089962 by 4 LDB: Partitioning compute 342 with load 0.114630 by 5 LDB: Partitioning compute 346 with load 0.041022 by 2 LDB: Partitioning compute 356 with load 0.040308 by 2 LDB: Partitioning compute 106 with load 0.093478 by 4 LDB: Partitioning compute 892 with load 0.098250 by 4 LDB: Partitioning compute 896 with load 0.034739 by 2 LDB: Partitioning compute 906 with load 0.038590 by 2 LDB: Partitioning compute 99 with load 0.079484 by 4 LDB: Partitioning compute 738 with load 0.101090 by 5 LDB: Partitioning compute 742 with load 0.031827 by 2 LDB: Partitioning compute 752 with load 0.040780 by 2 LDB: Partitioning compute 113 with load 0.073557 by 3 LDB: Partitioning compute 1046 with load 0.088511 by 4 LDB: Partitioning compute 1050 with load 0.031682 by 2 LDB: Partitioning compute 1060 with load 0.032465 by 2 LDB: Partitioning compute 117 with load 0.077748 by 4 LDB: Partitioning compute 1134 with load 0.090590 by 4 LDB: Partitioning compute 1138 with load 0.032274 by 2 LDB: Partitioning compute 1148 with load 0.031559 by 2 LDB: Partitioning compute 125 with load 0.075173 by 4 LDB: Partitioning compute 1310 with load 0.091149 by 4 LDB: Partitioning compute 1314 with load 0.027934 by 2 LDB: Partitioning compute 1324 with load 0.034039 by 2 LDB: Partitioning compute 135 with load 0.073094 by 3 LDB: Partitioning compute 1530 with load 0.079886 by 4 LDB: Partitioning compute 1534 with load 0.030734 by 2 LDB: Partitioning compute 1544 with load 0.036973 by 2 LDB: Partitioning compute 77 with load 0.073986 by 3 LDB: Partitioning compute 254 with load 0.095408 by 4 LDB: Partitioning compute 258 with load 0.031104 by 2 LDB: Partitioning compute 268 with load 0.032846 by 2 LDB: Partitioning compute 87 with load 0.089981 by 4 LDB: Partitioning compute 474 with load 0.100548 by 5 LDB: Partitioning compute 478 with load 0.038270 by 2 LDB: Partitioning compute 488 with load 0.032523 by 2 LDB: Partitioning compute 97 with load 0.078916 by 4 LDB: Partitioning compute 694 with load 0.093055 by 4 LDB: Partitioning compute 698 with load 0.031277 by 2 LDB: Partitioning compute 708 with load 0.039837 by 2 LDB: Partitioning compute 105 with load 0.076110 by 4 LDB: Partitioning compute 870 with load 0.112257 by 5 LDB: Partitioning compute 874 with load 0.039848 by 2 LDB: Partitioning compute 884 with load 0.043808 by 2 LDB: Partitioning compute 119 with load 0.071965 by 3 LDB: Partitioning compute 1178 with load 0.091336 by 4 LDB: Partitioning compute 1182 with load 0.030619 by 2 LDB: Partitioning compute 1192 with load 0.032234 by 2 LDB: Partitioning compute 141 with load 0.076455 by 4 LDB: Partitioning compute 1662 with load 0.082997 by 4 LDB: Partitioning compute 1666 with load 0.030339 by 2 LDB: Partitioning compute 1676 with load 0.038896 by 2 LDB: Partitioning compute 101 with load 0.078298 by 4 LDB: Partitioning compute 782 with load 0.092839 by 4 LDB: Partitioning compute 786 with load 0.034190 by 2 LDB: Partitioning compute 796 with load 0.037980 by 2 LDB: Partitioning compute 76 with load 0.080859 by 4 LDB: Partitioning compute 232 with load 0.094041 by 4 LDB: Partitioning compute 236 with load 0.033397 by 2 LDB: Partitioning compute 246 with load 0.031616 by 2 LDB: Partitioning compute 114 with load 0.076341 by 4 LDB: Partitioning compute 1068 with load 0.091289 by 4 LDB: Partitioning compute 1072 with load 0.033469 by 2 LDB: Partitioning compute 1082 with load 0.033281 by 2 LDB: Partitioning compute 94 with load 0.085659 by 4 LDB: Partitioning compute 628 with load 0.097648 by 4 LDB: Partitioning compute 632 with load 0.035626 by 2 LDB: Partitioning compute 642 with load 0.035438 by 2 LDB: Partitioning compute 131 with load 0.079558 by 4 LDB: Partitioning compute 1442 with load 0.101328 by 5 LDB: Partitioning compute 1446 with load 0.032138 by 2 LDB: Partitioning compute 1456 with load 0.039310 by 2 LDB: Partitioning compute 112 with load 0.069898 by 3 LDB: Partitioning compute 1024 with load 0.086534 by 4 LDB: Partitioning compute 1028 with load 0.028584 by 2 LDB: Partitioning compute 1038 with load 0.031469 by 2 LDB: Partitioning compute 83 with load 0.079878 by 4 LDB: Partitioning compute 386 with load 0.102562 by 5 LDB: Partitioning compute 390 with load 0.032141 by 2 LDB: Partitioning compute 400 with load 0.032901 by 2 LDB: Partitioning compute 130 with load 0.069574 by 3 LDB: Partitioning compute 1420 with load 0.085235 by 4 LDB: Partitioning compute 1424 with load 0.029911 by 2 LDB: Partitioning compute 1434 with load 0.035601 by 2 LDB: Partitioning compute 72 with load 0.085730 by 4 LDB: Partitioning compute 144 with load 0.109204 by 5 LDB: Partitioning compute 148 with load 0.034140 by 2 LDB: Partitioning compute 158 with load 0.034136 by 2 LDB: Partitioning compute 127 with load 0.072837 by 3 LDB: Partitioning compute 1354 with load 0.087044 by 4 LDB: Partitioning compute 1358 with load 0.029614 by 2 LDB: Partitioning compute 1368 with load 0.037930 by 2 LDB: Partitioning compute 115 with load 0.081936 by 4 LDB: Partitioning compute 1090 with load 0.105923 by 5 LDB: Partitioning compute 1094 with load 0.037356 by 2 LDB: Partitioning compute 1104 with load 0.030664 by 2 LDB: Partitioning compute 85 with load 0.082800 by 4 LDB: Partitioning compute 430 with load 0.099883 by 5 LDB: Partitioning compute 434 with load 0.032350 by 2 LDB: Partitioning compute 444 with load 0.030679 by 2 LDB: Partitioning compute 139 with load 0.073206 by 3 LDB: Partitioning compute 1618 with load 0.088054 by 4 LDB: Partitioning compute 1622 with load 0.028044 by 2 LDB: Partitioning compute 1632 with load 0.033947 by 2 LDB: Partitioning compute 140 with load 0.071657 by 3 LDB: Partitioning compute 1640 with load 0.090356 by 4 LDB: Partitioning compute 1644 with load 0.026996 by 2 LDB: Partitioning compute 1654 with load 0.036616 by 2 LDB: Partitioning compute 86 with load 0.078130 by 4 LDB: Partitioning compute 452 with load 0.101517 by 5 LDB: Partitioning compute 456 with load 0.032786 by 2 LDB: Partitioning compute 466 with load 0.032215 by 2 LDB: Partitioning compute 103 with load 0.077601 by 4 LDB: Partitioning compute 826 with load 0.089857 by 4 LDB: Partitioning compute 830 with load 0.026116 by 2 LDB: Partitioning compute 840 with load 0.038109 by 2 LDB: Partitioning compute 122 with load 0.075401 by 4 LDB: Partitioning compute 1244 with load 0.095040 by 4 LDB: Partitioning compute 1248 with load 0.032696 by 2 LDB: Partitioning compute 1258 with load 0.030859 by 2 LDB: Partitioning compute 108 with load 0.078864 by 4 LDB: Partitioning compute 936 with load 0.093831 by 4 LDB: Partitioning compute 940 with load 0.033257 by 2 LDB: Partitioning compute 950 with load 0.033856 by 2 LDB: Partitioning compute 110 with load 0.079342 by 4 LDB: Partitioning compute 980 with load 0.089906 by 4 LDB: Partitioning compute 984 with load 0.031172 by 2 LDB: Partitioning compute 994 with load 0.029791 by 2 LDB: Partitioning compute 98 with load 0.072289 by 3 LDB: Partitioning compute 716 with load 0.087900 by 4 LDB: Partitioning compute 720 with load 0.032360 by 2 LDB: Partitioning compute 730 with load 0.038958 by 2 LDB: Partitioning compute 90 with load 0.088001 by 4 LDB: Partitioning compute 540 with load 0.104288 by 5 LDB: Partitioning compute 544 with load 0.036540 by 2 LDB: Partitioning compute 554 with load 0.042377 by 2 LDB: Partitioning compute 80 with load 0.087053 by 4 LDB: Partitioning compute 320 with load 0.114745 by 5 LDB: Partitioning compute 324 with load 0.036035 by 2 LDB: Partitioning compute 334 with load 0.034119 by 2 LDB: Partitioning compute 74 with load 0.085314 by 4 LDB: Partitioning compute 188 with load 0.098395 by 4 LDB: Partitioning compute 192 with load 0.035221 by 2 LDB: Partitioning compute 202 with load 0.029539 by 2 LDB: Partitioning compute 116 with load 0.073313 by 3 LDB: Partitioning compute 1112 with load 0.089145 by 4 LDB: Partitioning compute 1116 with load 0.029782 by 2 LDB: Partitioning compute 1126 with load 0.030138 by 2 LDB: Partitioning compute 128 with load 0.077293 by 4 LDB: Partitioning compute 1376 with load 0.090856 by 4 LDB: Partitioning compute 1380 with load 0.036320 by 2 LDB: Partitioning compute 1390 with load 0.044310 by 2 LDB: Partitioning compute 92 with load 0.076159 by 4 LDB: Partitioning compute 584 with load 0.097393 by 4 LDB: Partitioning compute 588 with load 0.029865 by 2 LDB: Partitioning compute 598 with load 0.039070 by 2 LDB: Partitioning compute 132 with load 0.069599 by 3 LDB: Partitioning compute 1464 with load 0.084556 by 4 LDB: Partitioning compute 1468 with load 0.029211 by 2 LDB: Partitioning compute 1478 with load 0.036644 by 2 LDB: Partitioning compute 84 with load 0.083257 by 4 LDB: Partitioning compute 408 with load 0.097804 by 4 LDB: Partitioning compute 412 with load 0.031984 by 2 LDB: Partitioning compute 422 with load 0.030280 by 2 LDB: Partitioning compute 109 with load 0.073249 by 3 LDB: Partitioning compute 958 with load 0.091011 by 4 LDB: Partitioning compute 962 with load 0.031851 by 2 LDB: Partitioning compute 972 with load 0.032839 by 2 LDB: Partitioning compute 126 with load 0.075422 by 4 LDB: Partitioning compute 1332 with load 0.086819 by 4 LDB: Partitioning compute 1336 with load 0.033083 by 2 LDB: Partitioning compute 1346 with load 0.035539 by 2 LDB: Partitioning compute 79 with load 0.085102 by 4 LDB: Partitioning compute 298 with load 0.096697 by 4 LDB: Partitioning compute 302 with load 0.034449 by 2 LDB: Partitioning compute 312 with load 0.029691 by 2 LDB: Partitioning compute 96 with load 0.078247 by 4 LDB: Partitioning compute 672 with load 0.093633 by 4 LDB: Partitioning compute 676 with load 0.028316 by 2 LDB: Partitioning compute 686 with load 0.035431 by 2 LDB: Partitioning compute 73 with load 0.081177 by 4 LDB: Partitioning compute 166 with load 0.099365 by 4 LDB: Partitioning compute 170 with load 0.034344 by 2 LDB: Partitioning compute 180 with load 0.031359 by 2 LDB: Partitioning compute 138 with load 0.075526 by 4 LDB: Partitioning compute 1596 with load 0.089589 by 4 LDB: Partitioning compute 1600 with load 0.031469 by 2 LDB: Partitioning compute 1610 with load 0.039805 by 2 LDB: Partitioning compute 102 with load 0.076195 by 4 LDB: Partitioning compute 804 with load 0.102230 by 5 LDB: Partitioning compute 808 with load 0.038037 by 2 LDB: Partitioning compute 818 with load 0.042865 by 2 LDB: Partitioning compute 120 with load 0.083435 by 4 LDB: Partitioning compute 1200 with load 0.106605 by 5 LDB: Partitioning compute 1204 with load 0.036637 by 2 LDB: Partitioning compute 1214 with load 0.035470 by 2 LDB: Increased migratable compute count from 2016 to 2584 LDB: Largest unpartitionable compute is 0.018490 LDB: ============== END OF LOAD BALANCING =============== 2.66645 LDB: =============== DONE WITH MIGRATION ================ 2.67142 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0156167 s/step 0.0903743 days/ns 3329.72 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.79735 LDB: ============== END OF LOAD BALANCING =============== 2.7975 LDB: =============== DONE WITH MIGRATION ================ 2.79848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3.29702 LDB: Largest compute 2962 load 0.027272 is 11.0% of average load 0.247484 LDB: Average compute 0.009431 is 3.8% of average load 0.247484 LDB: TIME 3.29903 LOAD: AVG 0.247484 MAX 0.497909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3329.72 MB LDB: TIME 3.30964 LOAD: AVG 0.247484 MAX 0.29698 PROXIES: TOTAL 1178 MAXPE 16 MAXPATCH 19 TorusLB MEM: 3329.72 MB LDB: ============== END OF LOAD BALANCING =============== 3.32438 LDB: =============== DONE WITH MIGRATION ================ 3.32972 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0153958 s/step 0.0890959 days/ns 3377.72 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.74841 LDB: Largest compute 2648 load 0.038179 is 11.2% of average load 0.341095 LDB: Average compute 0.012731 is 3.7% of average load 0.341095 LDB: TIME 3.75061 LOAD: AVG 0.341095 MAX 0.411221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3443.72 MB LDB: TIME 3.75301 LOAD: AVG 0.341095 MAX 0.411221 PROXIES: TOTAL 1178 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3443.72 MB LDB: TIME 3.76762 LOAD: AVG 0.341095 MAX 0.361219 PROXIES: TOTAL 1137 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3443.72 MB LDB: ============== END OF LOAD BALANCING =============== 3.77011 LDB: =============== DONE WITH MIGRATION ================ 3.77288 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0104394 s/step 0.0604135 days/ns 3443.72 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.17237 LDB: Largest compute 2648 load 0.039258 is 11.7% of average load 0.336900 LDB: Average compute 0.012720 is 3.8% of average load 0.336900 LDB: TIME 4.17448 LOAD: AVG 0.3369 MAX 0.366673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3449.72 MB LDB: TIME 4.17685 LOAD: AVG 0.3369 MAX 0.366673 PROXIES: TOTAL 1137 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3449.72 MB LDB: TIME 4.17807 LOAD: AVG 0.3369 MAX 0.356662 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3449.72 MB LDB: ============== END OF LOAD BALANCING =============== 4.18007 LDB: =============== DONE WITH MIGRATION ================ 4.18201 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00999328 s/step 0.0578315 days/ns 3449.72 MB memory Info: Benchmark time: 128 CPUs 0.0099403 s/step 0.0575249 days/ns 3449.72 MB memory Info: Benchmark time: 128 CPUs 0.00986388 s/step 0.0570826 days/ns 3455.72 MB memory PRESSURE: 38700500 197.213 101.266 18.7658 101.266 -52.5066 237.593 18.7658 237.593 236.605 GPRESSURE: 38700500 218.545 185.851 -9.4713 216.453 14.2423 281.42 -44.6565 104.897 182.276 PRESSAVG: 38700500 26.9928 4.51259 -22.5681 4.51259 32.9739 24.9492 -22.5681 24.9492 -15.4913 GPRESSAVG: 38700500 26.741 4.0954 -23.2843 6.96984 32.4379 23.585 -22.7208 23.5116 -14.4573 TIMING: 38700500 CPU: 5.54926, 0.0109964/step Wall: 5.54926, 0.0109964/step, 34.515 hours remaining, 3461.718750 MB of memory in use. ENERGY: 38700500 1896.8205 10437.1717 6834.0443 84.5642 -81343.4459 416.7081 0.0000 0.0000 24505.3157 -37168.8214 311.4167 -61674.1371 -36993.9241 310.1339 127.1038 138.3547 348216.4370 14.8252 14.9072 PRESSURE: 38701000 786.016 -4.64802 182.833 -4.64802 -444.264 313.243 182.833 313.243 -428.745 GPRESSURE: 38701000 724.467 -58.0125 179.962 -71.705 -381.658 239.444 205.816 183.605 -394.266 PRESSAVG: 38701000 75.419 30.2167 51.5545 30.2167 -32.4634 30.7966 51.5545 30.7966 -14.3696 GPRESSAVG: 38701000 74.7385 29.8674 50.0852 29.813 -33.1989 31.7592 49.4416 31.7723 -16.0522 TIMING: 38701000 CPU: 10.4807, 0.00986287/step Wall: 10.4807, 0.00986287/step, 30.9557 hours remaining, 3467.718750 MB of memory in use. ENERGY: 38701000 1922.6239 10485.0038 6935.4028 91.6107 -81489.0557 562.6728 0.0000 0.0000 24456.1925 -37035.5491 310.7925 -61491.7416 -36865.7256 310.2623 -28.9977 -17.1520 349726.8817 9.5287 8.4958 PRESSURE: 38701500 -131.424 -187.026 -233.796 -187.026 -251.712 -147.825 -233.796 -147.825 32.5683 GPRESSURE: 38701500 -193.153 -5.8475 -287.855 -194.091 -181.051 -219.111 -99.5276 -86.3043 61.0247 PRESSAVG: 38701500 57.804 20.5774 42.8767 20.5774 -46.8347 28.2309 42.8767 28.2309 3.58335 GPRESSAVG: 38701500 57.9848 20.7512 43.5647 21.6081 -47.9753 29.487 42.2309 25.994 4.38428 TIMING: 38701500 CPU: 15.3964, 0.0098314/step Wall: 15.3964, 0.0098314/step, 30.8556 hours remaining, 3467.718750 MB of memory in use. ENERGY: 38701500 1910.6112 10389.4415 6843.1447 91.4016 -81203.2120 373.3442 0.0000 0.0000 24411.2246 -37184.0444 310.2210 -61595.2690 -37007.4862 310.8493 -116.8560 -104.3929 349826.9252 4.8509 4.7979 LDB: ============= START OF LOAD BALANCING ============== 19.564 LDB: ============== END OF LOAD BALANCING =============== 19.5641 LDB: =============== DONE WITH MIGRATION ================ 19.5651 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19.9598 LDB: Largest compute 2465 load 0.040951 is 12.4% of average load 0.329685 LDB: Average compute 0.012360 is 3.7% of average load 0.329685 LDB: TIME 19.9619 LOAD: AVG 0.329685 MAX 0.37065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3467.72 MB LDB: TIME 19.9641 LOAD: AVG 0.329685 MAX 0.37065 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3467.72 MB LDB: TIME 19.9664 LOAD: AVG 0.329685 MAX 0.349308 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3467.72 MB LDB: ============== END OF LOAD BALANCING =============== 19.9688 LDB: =============== DONE WITH MIGRATION ================ 19.9706 Info: useSync: 1 useProxySync: 0 PRESSURE: 38702000 -251.969 -57.3246 29.4386 -57.3246 -383.193 -152.904 29.4386 -152.904 -500.725 GPRESSURE: 38702000 -454.522 -72.1831 36.3343 100.721 -148.818 -254.5 -60.9312 -189.69 -518.473 PRESSAVG: 38702000 -15.6284 21.6577 -45.733 21.6577 34.5734 10.2178 -45.733 10.2178 -3.22 GPRESSAVG: 38702000 -14.8308 20.988 -45.9237 20.672 34.23 9.62936 -46.1464 11.2963 -2.98322 TIMING: 38702000 CPU: 20.3539, 0.00991503/step Wall: 20.3539, 0.00991503/step, 31.1167 hours remaining, 3467.718750 MB of memory in use. ENERGY: 38702000 1906.5405 10478.9250 6838.3788 83.5029 -81357.6224 479.2030 0.0000 0.0000 24424.0946 -37146.9776 310.3846 -61571.0722 -36963.7532 310.0622 -378.6290 -373.9376 349306.7714 5.2416 5.4720 PRESSURE: 38702500 -100.084 -359.848 -54.1491 -359.848 -343.504 115.058 -54.1491 115.058 -489.236 GPRESSURE: 38702500 -227.427 -315.182 -140.614 -263.803 -303.841 -76.2373 -32.617 165.043 -377.922 PRESSAVG: 38702500 18.7236 14.0359 20.7945 14.0359 -12.987 -58.7469 20.7945 -58.7469 2.90459 GPRESSAVG: 38702500 17.8543 15.3815 20.8983 14.7345 -11.9626 -60.124 20.8554 -57.3295 1.69642 TIMING: 38702500 CPU: 25.3249, 0.00994201/step Wall: 25.3249, 0.00994201/step, 31.2 hours remaining, 3467.718750 MB of memory in use. ENERGY: 38702500 1940.2691 10439.8715 6878.2086 92.0453 -81452.2542 389.8239 0.0000 0.0000 24419.3700 -37292.6657 310.3245 -61712.0357 -37112.6562 310.2416 -310.9414 -303.0634 349409.1827 2.8804 2.5294 PRESSURE: 38703000 -392.87 -176.15 -510.433 -176.15 612.769 14.1131 -510.433 14.1131 593.534 GPRESSURE: 38703000 -325.418 -85.3067 -527.191 -58.4102 664.043 -68.8226 -363.384 83.3847 526.61 PRESSAVG: 38703000 23.2378 -21.6449 21.1804 -21.6449 -38.9346 -50.8974 21.1804 -50.8974 -3.76496 GPRESSAVG: 38703000 24.4323 -21.5297 19.8212 -21.5567 -38.8659 -50.0917 20.8456 -48.9251 -3.42977 TIMING: 38703000 CPU: 30.2773, 0.00990476/step Wall: 30.2773, 0.00990476/step, 31.0817 hours remaining, 3467.718750 MB of memory in use. ENERGY: 38703000 1902.5201 10503.1943 6955.5034 89.6710 -81734.8775 715.1871 0.0000 0.0000 24401.0082 -37167.7935 310.0912 -61568.8017 -36982.9357 309.8993 271.1444 288.4116 348402.9473 -6.4872 -5.9544 LDB: ============= START OF LOAD BALANCING ============== 35.4639 LDB: ============== END OF LOAD BALANCING =============== 35.4641 LDB: =============== DONE WITH MIGRATION ================ 35.465 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35.8659 LDB: Largest compute 100 load 0.039464 is 11.9% of average load 0.330437 LDB: Average compute 0.012422 is 3.8% of average load 0.330437 LDB: TIME 35.8689 LOAD: AVG 0.330437 MAX 0.36664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3467.72 MB LDB: TIME 35.8705 LOAD: AVG 0.330437 MAX 0.36664 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3467.72 MB LDB: TIME 35.8733 LOAD: AVG 0.330437 MAX 0.350088 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3467.72 MB LDB: ============== END OF LOAD BALANCING =============== 35.8758 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.8784 PRESSURE: 38703500 519.858 13.2248 -303.312 13.2248 -83.687 3.66051 -303.312 3.66051 476.374 GPRESSURE: 38703500 474.26 -165.038 -374.287 27.4084 -43.0257 -51.8015 -292.607 61.0897 498.059 PRESSAVG: 38703500 23.9692 28.7409 -12.3652 28.7409 -54.9691 67.9797 -12.3652 67.9797 -11.943 GPRESSAVG: 38703500 25.306 28.0998 -12.7687 30.2793 -56.3889 66.7438 -13.7222 67.2517 -11.3291 TIMING: 38703500 CPU: 35.2792, 0.0100038/step Wall: 35.2792, 0.0100038/step, 31.391 hours remaining, 3467.718750 MB of memory in use. ENERGY: 38703500 1861.4487 10493.9108 6961.6087 85.5279 -81578.6817 515.9537 0.0000 0.0000 24478.3969 -37181.8350 311.0747 -61660.2319 -37003.5079 310.2879 304.1817 309.7643 349381.4126 -14.3143 -14.1373 PRESSURE: 38704000 199.635 59.413 240.765 59.413 414.072 94.6114 240.765 94.6114 -245.734 GPRESSURE: 38704000 323.402 42.8168 90.3737 -52.0757 317.692 130.336 148.421 39.6301 -182.881 PRESSAVG: 38704000 -30.7457 36.1509 7.61095 36.1509 27.2842 26.6498 7.61095 26.6498 -31.7557 GPRESSAVG: 38704000 -29.2099 35.8717 6.5232 35.7976 26.4133 28.6416 8.12436 27.8226 -32.5058 TIMING: 38704000 CPU: 40.2927, 0.0100271/step Wall: 40.2927, 0.0100271/step, 31.4629 hours remaining, 3473.718750 MB of memory in use. ENERGY: 38704000 1868.2207 10429.9161 6889.1216 103.4831 -81555.7478 506.2565 0.0000 0.0000 24552.3702 -37206.3796 312.0147 -61758.7498 -37022.4520 310.1071 122.6577 152.7376 348425.5292 -11.7391 -11.7675 PRESSURE: 38704500 -2.29409 -344.489 365.586 -344.489 232.253 103.608 365.586 103.608 563.329 GPRESSURE: 38704500 78.6466 -293.277 329.247 -129.276 260.205 85.7625 241.14 66.4472 482.034 PRESSAVG: 38704500 73.9759 21.5817 91.3965 21.5817 23.3223 2.71048 91.3965 2.71048 21.6399 GPRESSAVG: 38704500 72.8917 20.3868 89.7527 20.1908 25.2997 4.12073 90.7658 3.27477 20.2702 TIMING: 38704500 CPU: 45.2749, 0.00996439/step Wall: 45.2749, 0.00996439/step, 31.2646 hours remaining, 3473.718750 MB of memory in use. ENERGY: 38704500 1909.5310 10518.7112 6896.6692 95.4875 -81700.0347 745.1748 0.0000 0.0000 24403.1420 -37131.3189 310.1183 -61534.4609 -36968.5619 310.6840 264.4294 273.6287 349684.7776 39.6460 39.4872 LDB: ============= START OF LOAD BALANCING ============== 51.4757 LDB: ============== END OF LOAD BALANCING =============== 51.4759 LDB: =============== DONE WITH MIGRATION ================ 51.4768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51.8733 LDB: Largest compute 2514 load 0.043743 is 13.3% of average load 0.328781 LDB: Average compute 0.012383 is 3.8% of average load 0.328781 LDB: TIME 51.8763 LOAD: AVG 0.328781 MAX 0.376669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3473.72 MB LDB: TIME 51.8778 LOAD: AVG 0.328781 MAX 0.376669 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3473.72 MB LDB: TIME 51.882 LOAD: AVG 0.328781 MAX 0.348274 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3473.72 MB LDB: ============== END OF LOAD BALANCING =============== 51.8842 LDB: =============== DONE WITH MIGRATION ================ 51.8859 Info: useSync: 1 useProxySync: 0 PRESSURE: 38705000 -394.633 109.254 -181.683 109.254 -164.484 54.9248 -181.683 54.9248 235.366 GPRESSURE: 38705000 -308.947 184.485 -57.7319 70.1623 -294.026 147.419 -377.288 255.78 242.062 PRESSAVG: 38705000 -13.1832 -7.12107 39.8501 -7.12107 -11.6233 8.52805 39.8501 8.52805 0.735417 GPRESSAVG: 38705000 -12.4171 -5.84621 40.8103 -8.04235 -14.0017 9.63964 39.3106 11.3474 0.927225 TIMING: 38705000 CPU: 50.3009, 0.010052/step Wall: 50.3009, 0.010052/step, 31.5382 hours remaining, 3613.582031 MB of memory 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 1911.0871 10539.9674 6852.4573 92.2684 -81364.9858 367.9540 0.0000 0.0000 24558.7715 -37042.4802 312.0961 -61601.2516 -36864.0290 310.6389 -107.9169 -120.3038 350606.2016 -8.0237 -8.4972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38705000 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, 3613.582 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38705000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38705000) takes 0.003 seconds, 3613.582 MB of memory in use PRESSURE: 38705500 -86.7719 8.45434 92.4055 8.45434 193.627 -68.4547 92.4055 -68.4547 -243.45 GPRESSURE: 38705500 8.0318 -212.928 51.4944 30.5203 197.626 48.5438 131.83 -218.156 -304.127 PRESSAVG: 38705500 19.6694 -20.0931 41.8725 -20.0931 -21.5928 -4.28507 41.8725 -4.28507 2.44542 GPRESSAVG: 38705500 17.8354 -19.53 41.2494 -20.3871 -22.0446 -3.82777 40.6031 -5.62744 1.57967 TIMING: 38705500 CPU: 55.2765, 0.00995107/step Wall: 55.2765, 0.00995107/step, 31.2201 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38705500 1890.7577 10490.8457 6856.8753 84.2998 -81506.9313 654.6606 0.0000 0.0000 24374.2993 -37155.1929 309.7518 -61529.4922 -36969.4270 310.7426 -45.5315 -32.8232 350276.9330 0.1740 -0.8765 PRESSURE: 38706000 151.127 30.4844 91.3284 30.4844 -261.158 -163.8 91.3284 -163.8 -41.0434 GPRESSURE: 38706000 73.2265 112.127 16.1076 190.346 -170.561 -210.534 104.491 -226.37 0.974317 PRESSAVG: 38706000 -19.0429 -8.18025 -5.31035 -8.18025 -17.0817 6.48358 -5.31035 6.48358 -11.0574 GPRESSAVG: 38706000 -18.7968 -9.11087 -5.35018 -8.8396 -17.9996 5.44322 -5.10393 6.71642 -10.8801 TIMING: 38706000 CPU: 60.2475, 0.00994202/step Wall: 60.2475, 0.00994202/step, 31.1903 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38706000 1910.9448 10377.3007 6904.3915 85.3416 -81504.5361 541.8877 0.0000 0.0000 24444.2678 -37240.4020 310.6409 -61684.6698 -37053.2242 311.2531 -50.3584 -32.1201 349568.8627 -15.7273 -15.8922 PRESSURE: 38706500 70.5359 112.105 39.744 112.105 -28.5528 -334.829 39.744 -334.829 -284.272 GPRESSURE: 38706500 56.1082 69.8359 -176.049 144.707 38.3793 -433.783 149.999 -217.74 -342.607 PRESSAVG: 38706500 39.5839 15.9655 30.659 15.9655 -57.4495 -8.30305 30.659 -8.30305 -14.0194 GPRESSAVG: 38706500 38.8898 14.8088 32.051 16.8038 -58.5157 -7.56049 29.6264 -7.43493 -13.1857 TIMING: 38706500 CPU: 65.2523, 0.0100096/step Wall: 65.2523, 0.0100096/step, 31.401 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38706500 1936.6976 10445.0146 6934.7496 97.4797 -81362.2648 581.5370 0.0000 0.0000 24049.3391 -37317.4472 305.6221 -61366.7863 -37143.2111 309.8097 -80.7629 -82.7066 349625.6114 -10.6284 -10.9372 LDB: ============= START OF LOAD BALANCING ============== 67.4524 LDB: ============== END OF LOAD BALANCING =============== 67.4525 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.4544 LDB: ============= START OF LOAD BALANCING ============== 67.8581 LDB: Largest compute 78 load 0.039649 is 12.0% of average load 0.329990 LDB: Average compute 0.012411 is 3.8% of average load 0.329990 LDB: TIME 67.8613 LOAD: AVG 0.32999 MAX 0.374054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3613.58 MB LDB: TIME 67.8629 LOAD: AVG 0.32999 MAX 0.374054 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3613.58 MB LDB: TIME 67.8681 LOAD: AVG 0.32999 MAX 0.349584 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3613.58 MB LDB: ============== END OF LOAD BALANCING =============== 67.87 LDB: =============== DONE WITH MIGRATION ================ 67.8725 Info: useSync: 1 useProxySync: 0 PRESSURE: 38707000 -384.921 -67.094 427.058 -67.094 472.804 431.031 427.058 431.031 334.162 GPRESSURE: 38707000 -262.028 -83.3134 297.847 122.928 471.644 443.763 566.29 200.481 253.598 PRESSAVG: 38707000 48.949 -0.468061 63.8734 -0.468061 -38.422 56.3271 63.8734 56.3271 -11.3557 GPRESSAVG: 38707000 48.5887 -2.4159 62.7456 -2.06262 -38.0324 56.1472 66.0836 57.2919 -10.6048 TIMING: 38707000 CPU: 70.2689, 0.0100331/step Wall: 70.2689, 0.0100331/step, 31.4734 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38707000 1916.6602 10363.6181 6905.8756 86.6068 -81578.3886 657.0436 0.0000 0.0000 24339.6890 -37308.8953 309.3119 -61648.5843 -37133.2294 309.5098 140.6814 154.4047 349304.7377 -0.2762 -0.0162 PRESSURE: 38707500 -55.0398 -20.333 -151.543 -20.333 -290.794 -152.786 -151.543 -152.786 -503.463 GPRESSURE: 38707500 -216.386 -170.982 0.301022 12.9312 -239.441 -228.412 -316.384 -144.163 -399.551 PRESSAVG: 38707500 23.7287 -3.02285 49.3508 -3.02285 -4.52478 66.6046 49.3508 66.6046 13.3384 GPRESSAVG: 38707500 23.5057 -4.0581 48.3009 -3.32941 -4.0174 66.1571 50.5501 70.2767 13.166 TIMING: 38707500 CPU: 75.2683, 0.00999881/step Wall: 75.2683, 0.00999881/step, 31.3643 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38707500 1931.5960 10392.8904 6956.0998 83.7876 -81546.7633 663.1872 0.0000 0.0000 24483.7519 -37035.4503 311.1427 -61519.2022 -36857.2153 309.2837 -283.0991 -285.1258 350764.1605 10.8474 10.8848 PRESSURE: 38708000 -93.8456 -229.793 214.784 -229.793 -478.899 -356.365 214.784 -356.365 753.586 GPRESSURE: 38708000 9.61196 -139.243 275.624 -199.784 -582.192 -400.022 79.8382 -360.823 867.777 PRESSAVG: 38708000 -26.3226 -38.7115 55.287 -38.7115 -10.9784 27.9919 55.287 27.9919 3.33972 GPRESSAVG: 38708000 -27.0938 -37.9342 54.2058 -40.1177 -10.7761 29.9668 54.6674 26.8936 3.54284 TIMING: 38708000 CPU: 80.2477, 0.00995879/step Wall: 80.2477, 0.00995879/step, 31.2374 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38708000 1887.4964 10385.7326 6983.6651 89.0483 -81252.5736 492.4761 0.0000 0.0000 24503.9026 -36910.2525 311.3988 -61414.1551 -36727.3594 310.8810 60.2806 98.3988 350234.1610 -11.3204 -11.4424 LDB: ============= START OF LOAD BALANCING ============== 83.4421 LDB: ============== END OF LOAD BALANCING =============== 83.4423 LDB: =============== DONE WITH MIGRATION ================ 83.4441 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83.8459 LDB: Largest compute 100 load 0.042700 is 12.9% of average load 0.332276 LDB: Average compute 0.012406 is 3.7% of average load 0.332276 LDB: TIME 83.8489 LOAD: AVG 0.332276 MAX 0.369389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3613.58 MB LDB: TIME 83.8505 LOAD: AVG 0.332276 MAX 0.369389 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3613.58 MB LDB: TIME 83.8531 LOAD: AVG 0.332276 MAX 0.351954 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3613.58 MB LDB: ============== END OF LOAD BALANCING =============== 83.855 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83.8583 PRESSURE: 38708500 -59.8764 -113.495 -103.772 -113.495 -262.372 285.494 -103.772 285.494 117.966 GPRESSURE: 38708500 151.04 73.6258 -144.527 -92.3408 -377.487 352.452 -81.5771 199.002 130.384 PRESSAVG: 38708500 33.3689 9.87555 12.6882 9.87555 -48.823 11.3383 12.6882 11.3383 5.57843 GPRESSAVG: 38708500 32.2762 8.05328 13.2823 10.2911 -50.3882 10.7656 12.5736 10.3234 5.44476 TIMING: 38708500 CPU: 85.2639, 0.0100324/step Wall: 85.2639, 0.0100324/step, 31.467 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38708500 1939.6699 10399.7463 6885.7411 86.3370 -81640.2719 544.8392 0.0000 0.0000 24236.4714 -37547.4670 308.0002 -61783.9384 -37375.8023 310.0887 -68.0942 -32.0210 349625.3191 -3.2919 -4.2224 PRESSURE: 38709000 230.51 -228.523 -74.1084 -228.523 -60.099 -208.128 -74.1084 -208.128 185.291 GPRESSURE: 38709000 188.502 -109.812 -119.063 -117.773 74.7804 -327.896 -174.196 6.17093 164.07 PRESSAVG: 38709000 14.446 56.5884 -31.1894 56.5884 72.0795 -40.7886 -31.1894 -40.7886 22.8695 GPRESSAVG: 38709000 14.3476 57.5302 -33.3556 57.2264 74.0072 -40.4518 -30.5335 -42.052 21.241 TIMING: 38709000 CPU: 90.2343, 0.0099409/step Wall: 90.2343, 0.0099409/step, 31.1785 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38709000 1864.1310 10478.0012 6902.8560 94.5804 -81874.4534 795.5255 0.0000 0.0000 24548.0302 -37191.3291 311.9596 -61739.3593 -37019.2896 308.7513 118.5674 142.4507 348880.3594 36.4650 36.5319 PRESSURE: 38709500 -32.5007 83.8548 72.2234 83.8548 181.17 18.2012 72.2234 18.2012 -358.185 GPRESSURE: 38709500 137.137 163.49 16.1951 154.959 250.453 83.4356 -79.6864 32.3152 -538.081 PRESSAVG: 38709500 -0.223003 49.361 22.4974 49.361 -27.322 -63.5443 22.4974 -63.5443 23.2413 GPRESSAVG: 38709500 -2.1991 48.0825 24.2978 47.5969 -27.9857 -61.6336 23.4024 -64.072 24.5788 TIMING: 38709500 CPU: 95.1842, 0.00989978/step Wall: 95.1842, 0.00989978/step, 31.0482 hours remaining, 3613.582031 MB of memory in use. ENERGY: 38709500 1938.7116 10564.2731 6849.4013 98.4799 -81562.9571 564.1239 0.0000 0.0000 24371.4297 -37176.5375 309.7153 -61547.9673 -37003.7523 310.5190 -69.8388 -50.1637 350121.7602 -1.4346 -1.8687 LDB: ============= START OF LOAD BALANCING ============== 99.3509 LDB: ============== END OF LOAD BALANCING =============== 99.3511 LDB: =============== DONE WITH MIGRATION ================ 99.3528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.7513 LDB: Largest compute 2612 load 0.039341 is 11.9% of average load 0.331668 LDB: Average compute 0.012415 is 3.7% of average load 0.331668 LDB: TIME 99.7537 LOAD: AVG 0.331668 MAX 0.362687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3613.58 MB LDB: TIME 99.7562 LOAD: AVG 0.331668 MAX 0.362687 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3613.58 MB LDB: TIME 99.7598 LOAD: AVG 0.331668 MAX 0.3514 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3613.58 MB LDB: ============== END OF LOAD BALANCING =============== 99.7617 LDB: =============== DONE WITH MIGRATION ================ 99.7643 Info: useSync: 1 useProxySync: 0 PRESSURE: 38710000 295.915 38.6872 167.2 38.6872 435.062 -12.5634 167.2 -12.5634 328.369 GPRESSURE: 38710000 294.973 298.771 182.948 0.195357 445.706 -65.2863 238.699 -79.8294 364.003 PRESSAVG: 38710000 -26.0791 -40.8499 16.5134 -40.8499 -35.419 34.3085 16.5134 34.3085 -4.16878 GPRESSAVG: 38710000 -25.6742 -41.8871 17.7469 -40.8094 -35.9318 34.3535 15.9904 34.4669 -2.8704 TIMING: 38710000 CPU: 100.15, 0.00993253/step Wall: 100.15, 0.00993253/step, 31.1495 hours remaining, 3655.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38710000 1947.2510 10362.3582 6890.1512 90.9772 -81590.8521 683.1752 0.0000 0.0000 24304.1522 -37312.7873 308.8603 -61616.9394 -37134.9624 310.0817 353.1152 368.2274 349468.9639 -21.8890 -21.4921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38710000 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 0.004 seconds, 3655.848 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38710000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38710000) takes 0.002 seconds, 3655.848 MB of memory in use PRESSURE: 38710500 -20.725 -47.4248 -318.332 -47.4248 -523.705 -20.4459 -318.332 -20.4459 218.156 GPRESSURE: 38710500 -110.985 -146.629 -397.45 -146.268 -321.379 118.323 -141.588 -25.2911 233.952 PRESSAVG: 38710500 29.5602 -28.6852 4.15436 -28.6852 -34.693 24.6998 4.15436 24.6998 -9.24433 GPRESSAVG: 38710500 28.9266 -29.0724 2.82462 -27.9275 -34.9453 22.7068 4.33474 25.9149 -8.84942 TIMING: 38710500 CPU: 105.111, 0.0099219/step Wall: 105.111, 0.0099219/step, 31.1148 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38710500 1902.6718 10391.4786 6880.7744 94.7498 -81929.8860 955.2142 0.0000 0.0000 24248.4638 -37456.5334 308.1526 -61704.9973 -37274.2131 309.7437 -108.7581 -66.1373 349521.0645 -4.7924 -4.9560 PRESSURE: 38711000 -684.755 -29.5769 396.527 -29.5769 -107.734 119.264 396.527 119.264 -239.914 GPRESSURE: 38711000 -610.21 53.2522 477.401 199.983 -65.8747 250.233 247.526 100.076 -233.016 PRESSAVG: 38711000 -6.63399 -3.14955 -13.2702 -3.14955 14.6118 13.929 -13.2702 13.929 -5.65941 GPRESSAVG: 38711000 -6.97927 0.997004 -13.1245 -0.905505 14.1262 14.4374 -14.2225 16.009 -5.22976 TIMING: 38711000 CPU: 110.071, 0.00991846/step Wall: 110.071, 0.00991846/step, 31.1026 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38711000 1932.5139 10366.2295 6870.2973 91.1281 -81587.9106 669.1546 0.0000 0.0000 24156.1726 -37502.4146 306.9798 -61658.5872 -37330.7040 308.6227 -344.1341 -303.0335 350603.3566 0.7728 0.6391 LDB: ============= START OF LOAD BALANCING ============== 115.247 LDB: ============== END OF LOAD BALANCING =============== 115.247 LDB: =============== DONE WITH MIGRATION ================ 115.248 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 115.649 LDB: Largest compute 116 load 0.040307 is 12.2% of average load 0.331215 LDB: Average compute 0.012395 is 3.7% of average load 0.331215 LDB: TIME 115.651 LOAD: AVG 0.331215 MAX 0.372946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3655.85 MB LDB: TIME 115.654 LOAD: AVG 0.331215 MAX 0.372946 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3655.85 MB LDB: TIME 115.655 LOAD: AVG 0.331215 MAX 0.350508 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3655.85 MB LDB: ============== END OF LOAD BALANCING =============== 115.657 LDB: =============== DONE WITH MIGRATION ================ 115.659 Info: useSync: 1 useProxySync: 0 PRESSURE: 38711500 -193.027 176.41 -97.2605 176.41 229.885 -91.9924 -97.2605 -91.9924 169.802 GPRESSURE: 38711500 -176.211 12.1228 27.38 292.768 145.237 94.4853 -73.3433 86.7552 274.372 PRESSAVG: 38711500 -31.1735 -2.37175 -6.9691 -2.37175 19.6487 19.6774 -6.9691 19.6774 19.2141 GPRESSAVG: 38711500 -29.7798 0.195558 -6.91715 -4.64725 19.11 19.3324 -7.92793 18.5185 19.7028 TIMING: 38711500 CPU: 115.048, 0.00995514/step Wall: 115.048, 0.00995514/step, 31.2163 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38711500 1941.1190 10344.1030 6887.5894 91.4953 -81540.2299 631.0013 0.0000 0.0000 24129.1587 -37515.7631 306.6365 -61644.9219 -37344.5887 308.7658 68.8867 81.1327 350403.5207 2.5631 3.0110 PRESSURE: 38712000 -199.017 -47.2193 -70.0746 -47.2193 -340.35 218.078 -70.0746 218.078 131.73 GPRESSURE: 38712000 -204.833 -134.683 -62.1621 -41.5106 -88.3356 297.043 -17.9997 193.422 -12.6061 PRESSAVG: 38712000 -49.334 33.8315 25.9904 33.8315 16.8841 -22.6538 25.9904 -22.6538 13.714 GPRESSAVG: 38712000 -47.9626 32.5145 25.6823 35.1358 15.1264 -23.2181 27.947 -21.9292 12.618 TIMING: 38712000 CPU: 120.008, 0.00991885/step Wall: 120.008, 0.00991885/step, 31.1011 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38712000 1935.7878 10510.5835 6946.6724 86.4151 -81325.5456 450.9637 0.0000 0.0000 24594.6608 -36800.4624 312.5521 -61395.1232 -36626.4650 309.1421 -135.8788 -101.9247 349211.1699 -6.2453 -6.7394 PRESSURE: 38712500 -527.282 -393.466 -347.89 -393.466 -158.813 -92.9907 -347.89 -92.9907 138.827 GPRESSURE: 38712500 -615.834 -373.197 -297.586 -270.541 -85.2277 22.7382 -329.945 -24.1933 193.363 PRESSAVG: 38712500 -11.1872 -9.9906 36.4229 -9.9906 9.38114 -0.29924 36.4229 -0.29924 -7.89897 GPRESSAVG: 38712500 -13.071 -9.99486 37.2019 -9.67898 9.61342 1.73067 35.1027 -0.724701 -6.01342 TIMING: 38712500 CPU: 124.981, 0.00994624/step Wall: 124.981, 0.00994624/step, 31.1856 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38712500 1876.4227 10509.3924 6866.2733 96.7917 -80983.0452 269.8032 0.0000 0.0000 24495.3506 -36869.0113 311.2901 -61364.3619 -36696.1584 311.9297 -182.4225 -169.2329 350150.0131 -3.2350 -3.1570 LDB: ============= START OF LOAD BALANCING ============== 131.136 LDB: ============== END OF LOAD BALANCING =============== 131.137 LDB: =============== DONE WITH MIGRATION ================ 131.138 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 131.532 LDB: Largest compute 2646 load 0.040700 is 12.4% of average load 0.329215 LDB: Average compute 0.012412 is 3.8% of average load 0.329215 LDB: TIME 131.534 LOAD: AVG 0.329215 MAX 0.358858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3655.85 MB LDB: TIME 131.537 LOAD: AVG 0.329215 MAX 0.358858 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3655.85 MB LDB: TIME 131.539 LOAD: AVG 0.329215 MAX 0.348547 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3655.85 MB LDB: ============== END OF LOAD BALANCING =============== 131.542 LDB: =============== DONE WITH MIGRATION ================ 131.544 Info: useSync: 1 useProxySync: 0 PRESSURE: 38713000 -552.094 -109.013 -289.799 -109.013 -279.293 -156.799 -289.799 -156.799 -385.67 GPRESSURE: 38713000 -587.208 -155.533 -287.633 -112.544 -208.071 -173.805 -188.355 -68.4855 -317.826 PRESSAVG: 38713000 30.6801 -40.3398 26.2259 -40.3398 12.0135 33.8653 26.2259 33.8653 4.64662 GPRESSAVG: 38713000 29.943 -42.0658 24.3979 -41.4174 11.616 33.2003 28.9017 33.6595 5.38822 TIMING: 38713000 CPU: 129.947, 0.00993317/step Wall: 129.947, 0.00993317/step, 31.1432 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38713000 1887.6471 10500.8510 6926.1067 86.1237 -81025.3336 376.4504 0.0000 0.0000 24378.4684 -36869.6863 309.8047 -61248.1547 -36694.1524 310.7274 -405.6858 -371.0349 351349.3084 15.7801 15.6491 PRESSURE: 38713500 119.19 -336.959 6.74505 -336.959 204.441 -432.788 6.74505 -432.788 358.376 GPRESSURE: 38713500 265.974 -275.402 -78.3065 -222.402 270.406 -301.25 209.736 -460.84 218.514 PRESSAVG: 38713500 25.8639 -14.9486 -4.56722 -14.9486 -9.60577 -12.6493 -4.56722 -12.6493 -4.52881 GPRESSAVG: 38713500 25.3709 -15.4036 -2.6865 -16.0165 -9.09248 -12.7793 -6.64086 -13.8734 -5.26012 TIMING: 38713500 CPU: 134.885, 0.00987437/step Wall: 134.885, 0.00987437/step, 30.9575 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38713500 1898.6211 10396.1612 6870.0659 102.7558 -81584.6398 616.5657 0.0000 0.0000 24193.2752 -37507.1949 307.4513 -61700.4701 -37340.0170 309.8373 227.3357 251.6315 351004.0531 3.9098 3.6728 PRESSURE: 38714000 -520.529 -297.722 163.688 -297.722 -59.5438 157.437 163.688 157.437 -284.713 GPRESSURE: 38714000 -407.441 -116.41 98.1677 -286.317 -4.7609 182.708 277.305 -42.2295 -357.653 PRESSAVG: 38714000 76.8688 51.3657 -16.1431 51.3657 -61.7541 -35.4734 -16.1431 -35.4734 6.54383 GPRESSAVG: 38714000 77.0369 52.5288 -16.6581 51.4254 -63.1027 -35.5786 -15.7232 -34.9068 7.29113 TIMING: 38714000 CPU: 139.844, 0.00991819/step Wall: 139.844, 0.00991819/step, 31.0935 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38714000 1944.6729 10414.9851 6947.9862 90.3884 -81293.3917 514.7459 0.0000 0.0000 24386.5224 -36994.0907 309.9071 -61380.6131 -36810.8074 309.4728 -288.2622 -256.6181 350348.0974 7.2195 7.0751 PRESSURE: 38714500 21.6781 5.18794 -312.963 5.18794 -57.1615 286.005 -312.963 286.005 -466.35 GPRESSURE: 38714500 -94.9335 102.124 -259.899 145.136 11.0573 161.364 -183.21 144.837 -427.933 PRESSAVG: 38714500 30.6268 13.0887 24.8675 13.0887 -14.5957 -37.0729 24.8675 -37.0729 -9.36652 GPRESSAVG: 38714500 30.4365 11.9347 25.2954 14.3317 -13.4658 -35.8785 21.9184 -39.5033 -10.346 TIMING: 38714500 CPU: 144.811, 0.00993524/step Wall: 144.811, 0.00993524/step, 31.1456 hours remaining, 3655.847656 MB of memory in use. ENERGY: 38714500 1897.1006 10385.4594 6874.0395 89.7567 -81400.5013 781.5117 0.0000 0.0000 24322.1022 -37050.5312 309.0884 -61372.6334 -36862.8274 309.9354 -167.2777 -170.6030 351196.1647 2.2215 2.2082 LDB: ============= START OF LOAD BALANCING ============== 147.006 LDB: ============== END OF LOAD BALANCING =============== 147.006 LDB: =============== DONE WITH MIGRATION ================ 147.008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 147.408 LDB: Largest compute 760 load 0.042094 is 12.8% of average load 0.329172 LDB: Average compute 0.012374 is 3.8% of average load 0.329172 LDB: TIME 147.41 LOAD: AVG 0.329172 MAX 0.35902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3655.85 MB LDB: TIME 147.412 LOAD: AVG 0.329172 MAX 0.35902 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3655.85 MB LDB: TIME 147.417 LOAD: AVG 0.329172 MAX 0.348485 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3655.85 MB LDB: ============== END OF LOAD BALANCING =============== 147.419 LDB: =============== DONE WITH MIGRATION ================ 147.421 Info: useSync: 1 useProxySync: 0 PRESSURE: 38715000 137.893 452.36 -125.3 452.36 -55.9567 6.70091 -125.3 6.70091 828.859 GPRESSURE: 38715000 171.801 343.47 -63.9638 277.986 24.5971 2.7568 -64.2817 -3.97145 753.541 PRESSAVG: 38715000 32.3719 21.3213 -23.7361 21.3213 -62.7256 -14.6746 -23.7361 -14.6746 -6.08354 GPRESSAVG: 38715000 31.7461 20.5498 -22.2912 22.3728 -63.7828 -15.8586 -20.9333 -12.2779 -6.47793 TIMING: 38715000 CPU: 149.771, 0.00991909/step Wall: 149.771, 0.00991909/step, 31.0936 hours remaining, 3673.984375 MB of memory 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 1882.4925 10399.9420 6946.4938 96.8957 -81629.0094 813.4186 0.0000 0.0000 24400.6832 -37089.0835 310.0871 -61489.7667 -36906.3441 309.9371 303.5985 316.6464 351036.8858 -12.1457 -12.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38715000 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 0.004 seconds, 3673.984 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, 3673.984 MB of memory in use PRESSURE: 38715500 -76.4145 -318.091 54.5396 -318.091 -303.588 -11.8677 54.5396 -11.8677 -471.791 GPRESSURE: 38715500 -23.772 -183.806 221.144 -306.404 -299.12 92.7917 7.62317 -113.07 -493.48 PRESSAVG: 38715500 62.6075 -6.17762 -23.7951 -6.17762 -17.131 16.2055 -23.7951 16.2055 25.5461 GPRESSAVG: 38715500 64.047 -7.71949 -24.7332 -4.91305 -17.3549 16.2413 -26.1506 15.5833 24.0573 TIMING: 38715500 CPU: 154.741, 0.00994063/step Wall: 154.741, 0.00994063/step, 31.1597 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38715500 1947.2102 10377.8286 6963.9740 80.1753 -81529.4072 580.5417 0.0000 0.0000 24585.3868 -36994.2906 312.4343 -61579.6774 -36810.0098 310.0438 -283.9312 -272.1239 350630.8136 23.6742 23.5832 PRESSURE: 38716000 -166.533 165.187 156.544 165.187 92.397 -105.337 156.544 -105.337 944.465 GPRESSURE: 38716000 -14.4864 5.27442 231.156 167.509 70.6781 -116.755 137.127 110.226 891.586 PRESSAVG: 38716000 61.6957 -40.5595 2.85133 -40.5595 -49.8466 30.5493 2.85133 30.5493 14.776 GPRESSAVG: 38716000 61.0557 -39.2128 3.29466 -40.79 -48.9881 31.9071 3.16521 30.6874 14.3849 TIMING: 38716000 CPU: 159.705, 0.00992769/step Wall: 159.705, 0.00992769/step, 31.1178 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38716000 1888.7842 10502.4416 6889.2420 91.6980 -81223.5211 538.6839 0.0000 0.0000 24391.8853 -36920.7862 309.9753 -61312.6715 -36727.8658 310.7017 290.1099 315.9261 349211.8143 8.8750 8.8175 LDB: ============= START OF LOAD BALANCING ============== 162.886 LDB: ============== END OF LOAD BALANCING =============== 162.886 LDB: =============== DONE WITH MIGRATION ================ 162.887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 163.282 LDB: Largest compute 95 load 0.040884 is 12.4% of average load 0.330339 LDB: Average compute 0.012400 is 3.8% of average load 0.330339 LDB: TIME 163.285 LOAD: AVG 0.330339 MAX 0.36204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3673.98 MB LDB: TIME 163.288 LOAD: AVG 0.330339 MAX 0.36204 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3673.98 MB LDB: TIME 163.291 LOAD: AVG 0.330339 MAX 0.349528 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3673.98 MB LDB: ============== END OF LOAD BALANCING =============== 163.294 LDB: =============== DONE WITH MIGRATION ================ 163.296 Info: useSync: 1 useProxySync: 0 PRESSURE: 38716500 523.069 -75.3167 72.7201 -75.3167 -250.183 -29.6252 72.7201 -29.6252 117.105 GPRESSURE: 38716500 524.836 32.7556 -14.4645 -27.8129 -294.752 -97.3724 213.547 82.142 227.224 PRESSAVG: 38716500 56.9793 -33.311 -0.627084 -33.311 -70.4278 20.8922 -0.627084 20.8922 11.978 GPRESSAVG: 38716500 56.4665 -33.258 0.187805 -33.2488 -71.1764 19.4801 -0.82978 21.0832 11.7632 TIMING: 38716500 CPU: 164.668, 0.0099268/step Wall: 164.668, 0.0099268/step, 31.1136 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38716500 1899.7340 10401.4231 6889.4864 96.4434 -81582.9217 822.9801 0.0000 0.0000 24540.1326 -36932.7222 311.8592 -61472.8548 -36756.2841 310.5446 129.9972 152.4361 351039.6783 -0.4902 -0.9822 PRESSURE: 38717000 -380.252 8.84407 -235.88 8.84407 395.179 198.741 -235.88 198.741 498.86 GPRESSURE: 38717000 -287.72 -121.19 -34.0908 -201.627 357.647 80.7855 -77.3188 312.113 531.226 PRESSAVG: 38717000 48.8086 -66.2074 -1.45451 -66.2074 -20.1647 -9.5481 -1.45451 -9.5481 8.89261 GPRESSAVG: 38717000 48.9711 -68.6576 -1.05392 -66.587 -20.1593 -9.24587 -1.32929 -10.374 7.80517 TIMING: 38717000 CPU: 169.609, 0.00988115/step Wall: 169.609, 0.00988115/step, 30.9692 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38717000 1902.4054 10451.2785 6961.0007 92.8622 -81465.9438 645.3311 0.0000 0.0000 24363.0648 -37050.0011 309.6090 -61413.0659 -36868.8049 310.8192 171.2623 200.3846 350852.5565 12.5122 12.2057 PRESSURE: 38717500 288.635 -4.84385 -218.909 -4.84385 -109.535 503.2 -218.909 503.2 -757.084 GPRESSURE: 38717500 174.801 -161.704 -234.668 73.1694 -38.6983 423.16 -200.638 596.128 -712.643 PRESSAVG: 38717500 21.5078 -30.0519 -40.3289 -30.0519 -88.7836 -4.51625 -40.3289 -4.51625 5.87197 GPRESSAVG: 38717500 22.1113 -30.733 -41.0893 -31.3462 -88.7191 -4.53061 -37.2667 -3.16635 7.57364 TIMING: 38717500 CPU: 174.572, 0.00992702/step Wall: 174.572, 0.00992702/step, 31.1116 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38717500 1933.1694 10433.1500 6860.0415 91.7375 -81607.4670 593.2412 0.0000 0.0000 24324.2252 -37371.9021 309.1154 -61696.1272 -37197.3175 309.1433 -192.6613 -192.1798 350396.7739 -20.4680 -19.6781 LDB: ============= START OF LOAD BALANCING ============== 178.775 LDB: ============== END OF LOAD BALANCING =============== 178.775 LDB: =============== DONE WITH MIGRATION ================ 178.777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 179.172 LDB: Largest compute 2514 load 0.040186 is 12.2% of average load 0.330284 LDB: Average compute 0.012454 is 3.8% of average load 0.330284 LDB: TIME 179.174 LOAD: AVG 0.330284 MAX 0.364753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3673.98 MB LDB: TIME 179.177 LOAD: AVG 0.330284 MAX 0.364753 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3673.98 MB LDB: TIME 179.178 LOAD: AVG 0.330284 MAX 0.349776 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3673.98 MB LDB: ============== END OF LOAD BALANCING =============== 179.18 LDB: =============== DONE WITH MIGRATION ================ 179.182 Info: useSync: 1 useProxySync: 0 PRESSURE: 38718000 -244.021 -178.406 145.438 -178.406 226.953 5.36992 145.438 5.36992 324.006 GPRESSURE: 38718000 -106.328 -318.531 -5.89941 -217.019 184.434 -0.912675 107.82 8.19397 298.147 PRESSAVG: 38718000 9.02135 0.380322 -72.0056 0.380322 -28.6249 -5.07918 -72.0056 -5.07918 -24.2045 GPRESSAVG: 38718000 8.69951 1.36375 -71.7294 0.443426 -27.1449 -3.97497 -72.7581 -6.66617 -23.8304 TIMING: 38718000 CPU: 179.559, 0.00997227/step Wall: 179.559, 0.00997227/step, 31.252 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38718000 1872.6695 10441.9203 6900.3281 99.0072 -81906.0127 815.2531 0.0000 0.0000 24229.8834 -37546.9511 307.9165 -61776.8345 -37374.3591 308.1531 102.3126 125.4175 349138.1404 -14.6027 -14.0919 PRESSURE: 38718500 -670.433 188.112 52.8713 188.112 -442.249 365.277 52.8713 365.277 -411.689 GPRESSURE: 38718500 -590.155 203.915 61.7978 38.73 -357.911 281.96 97.9478 211.693 -479.596 PRESSAVG: 38718500 6.73785 5.38256 -17.7878 5.38256 -58.3459 1.63965 -17.7878 1.63965 -17.2047 GPRESSAVG: 38718500 7.15782 5.85147 -15.7972 4.83087 -59.1408 1.25546 -19.6291 4.36119 -17.8229 TIMING: 38718500 CPU: 184.491, 0.00986525/step Wall: 184.491, 0.00986525/step, 30.9152 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38718500 1962.1698 10524.3146 6898.4466 95.1709 -81553.9497 524.0446 0.0000 0.0000 24375.7625 -37174.0407 309.7704 -61549.8033 -36996.7571 309.2583 -508.1236 -475.8873 349492.4694 -22.9376 -23.2686 PRESSURE: 38719000 -26.2499 243.789 51.0882 243.789 180.088 -184.241 51.0882 -184.241 -97.7855 GPRESSURE: 38719000 -3.58343 294.045 -23.2452 118.792 185.542 -245.875 142.657 -7.82859 -44.4299 PRESSAVG: 38719000 8.02022 24.8593 -5.68921 24.8593 -26.1633 18.2872 -5.68921 18.2872 23.3724 GPRESSAVG: 38719000 7.46695 26.2383 -8.40875 24.5535 -26.9397 18.4892 -6.8133 18.2838 23.7191 TIMING: 38719000 CPU: 189.424, 0.00986507/step Wall: 189.424, 0.00986507/step, 30.9133 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38719000 1961.1134 10453.1505 6847.0792 88.7173 -81905.8839 829.4467 0.0000 0.0000 24253.9322 -37472.4447 308.2221 -61726.3768 -37301.2224 309.1131 18.6843 45.8428 349975.9039 1.7431 1.4155 LDB: ============= START OF LOAD BALANCING ============== 194.582 LDB: ============== END OF LOAD BALANCING =============== 194.582 LDB: =============== DONE WITH MIGRATION ================ 194.583 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.977 LDB: Largest compute 2612 load 0.040376 is 12.2% of average load 0.331548 LDB: Average compute 0.012437 is 3.8% of average load 0.331548 LDB: TIME 194.98 LOAD: AVG 0.331548 MAX 0.36663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3673.98 MB LDB: TIME 194.982 LOAD: AVG 0.331548 MAX 0.36663 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3673.98 MB LDB: TIME 194.984 LOAD: AVG 0.331548 MAX 0.351166 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3673.98 MB LDB: ============== END OF LOAD BALANCING =============== 194.986 LDB: =============== DONE WITH MIGRATION ================ 194.989 Info: useSync: 1 useProxySync: 0 PRESSURE: 38719500 -169.584 -131.17 108.8 -131.17 -97.8899 -333.852 108.8 -333.852 -55.6556 GPRESSURE: 38719500 -21.6608 -121.322 -36.5594 -257.35 -154.76 -249.123 91.9433 -187.725 -116.829 PRESSAVG: 38719500 -1.80017 -16.9585 31.1778 -16.9585 0.351468 -43.7776 31.1778 -43.7776 3.66279 GPRESSAVG: 38719500 -2.41819 -16.0578 31.7326 -17.1715 -0.108859 -43.7829 31.8731 -42.1616 4.41182 TIMING: 38719500 CPU: 194.38, 0.00991316/step Wall: 194.38, 0.00991316/step, 31.0626 hours remaining, 3673.984375 MB of memory in use. ENERGY: 38719500 1879.6382 10424.4853 6896.6077 89.6960 -81438.7374 534.6240 0.0000 0.0000 24264.3690 -37349.3172 308.3548 -61613.6862 -37186.1733 309.4830 -107.7100 -97.7502 350463.5339 0.7380 0.6283 PRESSURE: 38720000 -405.319 133.189 119.417 133.189 -127.847 40.0548 119.417 40.0548 282.246 GPRESSURE: 38720000 -232.86 14.1633 237.683 30.2574 -62.691 117.438 137.755 5.74535 74.0622 PRESSAVG: 38720000 -19.3114 -15.5653 47.527 -15.5653 22.1647 -41.6739 47.527 -41.6739 -13.4964 GPRESSAVG: 38720000 -16.8951 -16.0613 50.0248 -16.7937 21.7511 -42.4937 46.0584 -43.4846 -14.5474 TIMING: 38720000 CPU: 199.3, 0.00983965/step Wall: 199.3, 0.00983965/step, 30.8309 hours remaining, 3691.984375 MB of memory 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 1885.9833 10388.6014 6912.5696 99.7034 -81764.1700 764.9693 0.0000 0.0000 24333.2931 -37379.0498 309.2307 -61712.3429 -37198.5671 309.9805 -83.6402 -73.8297 350620.6221 -3.5477 -3.2305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38720000 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 0.006 seconds, 3691.984 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, 3691.984 MB of memory in use PRESSURE: 38720500 9.57627 -454.482 216.193 -454.482 63.8744 146.908 216.193 146.908 158.194 GPRESSURE: 38720500 -39.3004 -200.719 194.091 -618.207 208.538 -5.10565 197.74 333.209 34.1764 PRESSAVG: 38720500 -5.35683 -40.4736 -65.403 -40.4736 42.0172 7.6982 -65.403 7.6982 -32.8828 GPRESSAVG: 38720500 -6.72853 -36.9715 -64.1263 -40.9562 41.6051 7.16441 -67.6777 7.87084 -31.5146 TIMING: 38720500 CPU: 204.255, 0.00990898/step Wall: 204.255, 0.00990898/step, 31.0468 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38720500 1860.6143 10470.9633 6908.7890 82.6585 -81553.1386 594.6438 0.0000 0.0000 24535.1189 -37100.3508 311.7955 -61635.4697 -36916.2897 309.7484 77.2150 67.8046 349344.5229 1.2592 1.1206 LDB: ============= START OF LOAD BALANCING ============== 210.388 LDB: ============== END OF LOAD BALANCING =============== 210.388 LDB: =============== DONE WITH MIGRATION ================ 210.389 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 210.783 LDB: Largest compute 119 load 0.041342 is 12.5% of average load 0.331279 LDB: Average compute 0.012439 is 3.8% of average load 0.331279 LDB: TIME 210.785 LOAD: AVG 0.331279 MAX 0.367202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3691.98 MB LDB: TIME 210.788 LOAD: AVG 0.331279 MAX 0.367202 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3691.98 MB LDB: TIME 210.79 LOAD: AVG 0.331279 MAX 0.350898 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3691.98 MB LDB: ============== END OF LOAD BALANCING =============== 210.793 LDB: =============== DONE WITH MIGRATION ================ 210.794 Info: useSync: 1 useProxySync: 0 PRESSURE: 38721000 197.676 -61.4043 233.781 -61.4043 -16.3945 -124.68 233.781 -124.68 229.696 GPRESSURE: 38721000 345.442 11.1382 153.591 -51.7022 -200.013 -181.175 266.641 -82.4487 310.892 PRESSAVG: 38721000 -40.732 -25.3915 2.38286 -25.3915 7.71206 -24.3824 2.38286 -24.3824 12.2644 GPRESSAVG: 38721000 -41.3012 -25.0587 -0.113663 -23.6215 5.6307 -23.9583 4.19311 -23.3693 11.8393 TIMING: 38721000 CPU: 209.199, 0.00988932/step Wall: 209.199, 0.00988932/step, 30.9838 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38721000 1870.3022 10527.5292 6881.3030 93.8397 -81431.0438 668.5956 0.0000 0.0000 24325.2579 -37064.2161 309.1285 -61389.4741 -36886.8379 311.1089 136.9927 152.1069 350259.9491 -6.9185 -7.9437 PRESSURE: 38721500 278.066 -248.998 -159.419 -248.998 90.3361 -222.03 -159.419 -222.03 212.347 GPRESSURE: 38721500 330.703 -272.734 -137.473 -173.91 221.188 -221.663 -158.051 -177.108 160.304 PRESSAVG: 38721500 43.9357 35.608 -4.02397 35.608 -37.9441 9.34305 -4.02397 9.34305 -18.6787 GPRESSAVG: 38721500 43.9327 36.2576 -1.14222 36.2768 -37.5227 9.40918 -8.57879 7.4903 -17.5411 TIMING: 38721500 CPU: 214.13, 0.00986138/step Wall: 214.13, 0.00986138/step, 30.8949 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38721500 1861.9737 10347.3334 6913.8848 106.6215 -81687.5089 823.3902 0.0000 0.0000 24350.5556 -37283.7497 309.4500 -61634.3053 -37101.7001 309.8969 193.5831 237.3983 348842.6920 -4.2290 -3.7103 PRESSURE: 38722000 317.602 403.631 268.803 403.631 387 -303.123 268.803 -303.123 -446.341 GPRESSURE: 38722000 239.634 248.365 270.255 420.759 321.637 -212.139 170.841 -387.508 -282.289 PRESSAVG: 38722000 -17.9564 -9.6015 2.07785 -9.6015 38.2324 -4.87522 2.07785 -4.87522 3.50231 GPRESSAVG: 38722000 -18.0416 -11.3784 -0.239333 -8.93214 37.2065 -4.34384 5.61374 -6.27605 4.99068 TIMING: 38722000 CPU: 219.059, 0.00985745/step Wall: 219.059, 0.00985744/step, 30.8812 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38722000 1923.9897 10409.9915 6898.2521 95.3916 -81506.6882 630.2395 0.0000 0.0000 24548.4054 -37000.4184 311.9643 -61548.8238 -36821.0703 310.5321 86.0870 92.9940 349581.0194 7.9261 8.0518 PRESSURE: 38722500 -100.18 -86.773 -445.678 -86.773 -243.876 20.5449 -445.678 20.5449 -590.664 GPRESSURE: 38722500 -116.485 9.88802 -526.439 -273.764 -302.901 -35.8005 -488.141 19.1198 -457.455 PRESSAVG: 38722500 -3.13052 -37.9527 13.1325 -37.9527 8.95312 13.4981 13.1325 13.4981 8.51821 GPRESSAVG: 38722500 -3.05819 -39.6706 16.5585 -38.2561 9.22807 13.693 12.7213 12.5827 9.36989 TIMING: 38722500 CPU: 223.983, 0.00984951/step Wall: 223.983, 0.00984951/step, 30.8549 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38722500 1955.5812 10437.6250 6861.1027 72.9110 -81061.2883 275.2526 0.0000 0.0000 24273.8416 -37184.9742 308.4751 -61458.8158 -37013.5057 310.0533 -311.5733 -292.2802 350703.0916 4.7803 5.1799 LDB: ============= START OF LOAD BALANCING ============== 226.175 LDB: ============== END OF LOAD BALANCING =============== 226.175 LDB: =============== DONE WITH MIGRATION ================ 226.176 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 226.569 LDB: Largest compute 78 load 0.042042 is 12.7% of average load 0.330662 LDB: Average compute 0.012425 is 3.8% of average load 0.330662 LDB: TIME 226.571 LOAD: AVG 0.330662 MAX 0.36364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3691.98 MB LDB: TIME 226.573 LOAD: AVG 0.330662 MAX 0.36364 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3691.98 MB LDB: TIME 226.577 LOAD: AVG 0.330662 MAX 0.350222 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3691.98 MB LDB: ============== END OF LOAD BALANCING =============== 226.579 LDB: =============== DONE WITH MIGRATION ================ 226.581 Info: useSync: 1 useProxySync: 0 PRESSURE: 38723000 16.1723 247.79 150.662 247.79 -404.33 4.28769 150.662 4.28769 47.6419 GPRESSURE: 38723000 9.10456 261.178 122.019 84.1642 -325.782 138.972 157.563 -155.272 1.37969 PRESSAVG: 38723000 -1.58399 85.7622 57.2453 85.7622 -27.8278 -35.0387 57.2453 -35.0387 -9.81597 GPRESSAVG: 38723000 -0.0858998 85.5099 57.4581 83.1141 -27.5954 -38.7051 57.178 -35.9546 -10.4721 TIMING: 38723000 CPU: 228.903, 0.00983884/step Wall: 228.903, 0.00983884/step, 30.8202 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38723000 1872.3705 10298.4729 6827.1122 100.3712 -81379.3253 525.7046 0.0000 0.0000 24267.1191 -37488.1748 308.3897 -61755.2939 -37306.6949 308.7577 -113.5054 -105.0993 350682.1726 -13.0759 -12.7178 PRESSURE: 38723500 -47.2531 -116.543 -115.093 -116.543 -646.995 -255.651 -115.093 -255.651 -33.3965 GPRESSURE: 38723500 -110.849 -163.716 -66.5679 -228.768 -580.293 -286.779 -138.564 -258.872 59.1333 PRESSAVG: 38723500 61.156 94.9643 -50.5163 94.9643 -69.8044 5.90284 -50.5163 5.90284 30.6572 GPRESSAVG: 38723500 61.3691 94.1867 -50.5843 94.9411 -68.1085 7.55523 -53.1659 4.28461 31.0034 TIMING: 38723500 CPU: 233.819, 0.00983243/step Wall: 233.819, 0.00983243/step, 30.7987 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38723500 1900.2630 10498.3534 6877.7290 84.3185 -81944.6837 893.8694 0.0000 0.0000 24297.7494 -37392.4011 308.7790 -61690.1505 -37213.2517 308.4104 -242.5484 -210.6693 349334.4448 7.3363 8.0880 PRESSURE: 38724000 -168.552 260.449 34.4352 260.449 -229.846 -60.4033 34.4352 -60.4033 -416.427 GPRESSURE: 38724000 -253.845 193.011 40.956 25.351 -101.715 -37.3927 -69.7805 -45.5738 -367.092 PRESSAVG: 38724000 -21.0819 31.8666 -29.3796 31.8666 37.5334 -17.8803 -29.3796 -17.8803 18.1254 GPRESSAVG: 38724000 -21.5505 31.4729 -29.0349 32.888 36.1415 -19.1076 -28.3899 -20.1236 18.3945 TIMING: 38724000 CPU: 238.73, 0.00982179/step Wall: 238.73, 0.00982179/step, 30.764 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38724000 1898.0483 10318.8377 6863.2015 85.0928 -81609.1437 546.6159 0.0000 0.0000 24388.1739 -37509.1735 309.9281 -61897.3474 -37326.9114 309.5606 -271.6082 -240.8841 350389.3883 11.5256 10.9952 LDB: ============= START OF LOAD BALANCING ============== 241.895 LDB: ============== END OF LOAD BALANCING =============== 241.896 LDB: =============== DONE WITH MIGRATION ================ 241.896 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 242.289 LDB: Largest compute 78 load 0.043191 is 13.1% of average load 0.330194 LDB: Average compute 0.012389 is 3.8% of average load 0.330194 LDB: TIME 242.291 LOAD: AVG 0.330194 MAX 0.356839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3691.98 MB LDB: TIME 242.294 LOAD: AVG 0.330194 MAX 0.356839 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3691.98 MB LDB: TIME 242.296 LOAD: AVG 0.330194 MAX 0.349385 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3691.98 MB LDB: ============== END OF LOAD BALANCING =============== 242.298 LDB: =============== DONE WITH MIGRATION ================ 242.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 38724500 -221.756 104.016 -92.6656 104.016 -385.832 215.952 -92.6656 215.952 -146.31 GPRESSURE: 38724500 -241.86 20.045 -67.2745 44.1331 -287.013 144.385 -43.5617 -2.11698 -92.7814 PRESSAVG: 38724500 -36.5231 49.7374 -61.015 49.7374 -15.767 9.69629 -61.015 9.69629 -14.2408 GPRESSAVG: 38724500 -35.7271 50.8343 -59.7627 50.3577 -14.5207 9.89829 -60.7294 10.8741 -15.3264 TIMING: 38724500 CPU: 243.661, 0.00986292/step Wall: 243.661, 0.00986291/step, 30.8915 hours remaining, 3691.984375 MB of memory in use. ENERGY: 38724500 1913.7195 10525.1136 6889.2666 94.1235 -81663.3603 671.1563 0.0000 0.0000 24436.3966 -37133.5841 310.5409 -61569.9807 -36952.5871 308.5807 -251.2994 -207.2180 351363.0830 -22.1770 -21.8581 PRESSURE: 38725000 -307.964 124.647 -342.094 124.647 256.889 -132.479 -342.094 -132.479 -330.839 GPRESSURE: 38725000 -214.834 140.037 -287.624 161.644 274.157 29.9523 -189.753 21.4195 -364.966 PRESSAVG: 38725000 40.3319 70.451 -12.0861 70.451 2.24887 -5.21004 -12.0861 -5.21004 40.374 GPRESSAVG: 38725000 41.0105 71.2458 -13.3015 70.5096 1.15985 -4.16499 -13.122 -4.54503 40.2341 TIMING: 38725000 CPU: 248.611, 0.00989915/step Wall: 248.611, 0.00989915/step, 31.0036 hours remaining, 3703.984375 MB of memory 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 1974.0699 10289.8428 6829.9986 92.7368 -81063.4727 608.9112 0.0000 0.0000 24533.2300 -36734.6834 311.7715 -61267.9134 -36540.1626 310.5337 -127.3047 -101.8808 350408.4533 27.6516 27.4682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38725000 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 0.004 seconds, 3703.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38725000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=38725000) takes 0.004 seconds, 3703.984 MB of memory in use PRESSURE: 38725500 405.377 186.054 4.44594 186.054 -151.202 39.9857 4.44594 39.9857 -12.2952 GPRESSURE: 38725500 213.257 51.364 -70.456 187.878 -96.3281 191.945 -77.9544 167.398 81.4303 PRESSAVG: 38725500 31.1005 50.1308 7.14445 50.1308 26.6527 39.2144 7.14445 39.2144 12.3043 GPRESSAVG: 38725500 31.3928 46.106 8.96391 51.202 27.4136 39.2541 5.41208 40.3503 13.1231 TIMING: 38725500 CPU: 253.558, 0.00989314/step Wall: 253.558, 0.00989314/step, 30.9834 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38725500 1867.3752 10537.9889 6904.1806 94.1886 -81283.9134 672.8987 0.0000 0.0000 24537.0139 -36670.2676 311.8196 -61207.2815 -36499.9748 312.2637 80.6267 66.1199 351339.4901 23.3525 23.9765 LDB: ============= START OF LOAD BALANCING ============== 257.72 LDB: ============== END OF LOAD BALANCING =============== 257.72 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 257.722 LDB: ============= START OF LOAD BALANCING ============== 258.12 LDB: Largest compute 77 load 0.040606 is 12.2% of average load 0.332393 LDB: Average compute 0.012402 is 3.7% of average load 0.332393 LDB: TIME 258.122 LOAD: AVG 0.332393 MAX 0.363299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3703.98 MB LDB: TIME 258.125 LOAD: AVG 0.332393 MAX 0.363299 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: TIME 258.127 LOAD: AVG 0.332393 MAX 0.351862 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: ============== END OF LOAD BALANCING =============== 258.13 LDB: =============== DONE WITH MIGRATION ================ 258.132 Info: useSync: 1 useProxySync: 0 PRESSURE: 38726000 71.1236 -114.941 316.503 -114.941 -255.609 6.34026 316.503 6.34026 489.574 GPRESSURE: 38726000 41.8445 -22.9867 53.7181 -41.446 -148.853 -58.7701 355.672 -6.13606 480.6 PRESSAVG: 38726000 6.55701 47.4629 -7.99112 47.4629 8.80524 -32.53 -7.99112 -32.53 11.6567 GPRESSAVG: 38726000 8.16153 49.6139 -8.84844 48.1117 7.19683 -30.5089 -7.93889 -32.9481 10.3765 TIMING: 38726000 CPU: 258.505, 0.0098952/step Wall: 258.505, 0.0098952/step, 30.9885 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38726000 1932.9190 10336.4375 6899.1485 88.3419 -81261.7545 553.1509 0.0000 0.0000 24390.1865 -37061.5703 309.9537 -61451.7568 -36882.1379 311.5087 101.6963 124.5306 350212.5020 9.0063 8.5783 PRESSURE: 38726500 -256.73 99.1969 -13.607 99.1969 -970.792 -18.5528 -13.607 -18.5528 -226.607 GPRESSURE: 38726500 -440.726 81.9712 98.2625 57.7631 -786.081 45.6736 -202.287 61.0832 -162.84 PRESSAVG: 38726500 -23.7267 13.0512 -12.0782 13.0512 -10.6541 -4.34972 -12.0782 -4.34972 -18.3733 GPRESSAVG: 38726500 -24.6026 14.3655 -12.025 11.2444 -10.6453 -6.03599 -13.0806 -5.54283 -18.2762 TIMING: 38726500 CPU: 263.442, 0.00987397/step Wall: 263.442, 0.00987397/step, 30.9206 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38726500 1896.5470 10467.7528 6799.1934 89.9943 -81551.1247 571.2687 0.0000 0.0000 24335.1911 -37391.1773 309.2548 -61726.3684 -37207.9730 309.7315 -484.7096 -463.2156 348322.7436 -17.5847 -17.8414 PRESSURE: 38727000 73.9811 -39.4345 -338.039 -39.4345 227.624 -344.296 -338.039 -344.296 377.432 GPRESSURE: 38727000 162.004 47.9157 -417.63 -7.37287 285.501 -291.169 -193.386 -108.441 310.631 PRESSAVG: 38727000 29.6169 33.1599 -7.0136 33.1599 -0.421416 -21.463 -7.0136 -21.463 -19.6684 GPRESSAVG: 38727000 29.8338 31.1843 -6.36395 34.3967 -1.00925 -22.2381 -5.61294 -21.0472 -20.0536 TIMING: 38727000 CPU: 268.412, 0.00993902/step Wall: 268.412, 0.00993902/step, 31.1229 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38727000 1899.7659 10537.5334 6886.4300 88.1397 -81555.6989 760.1720 0.0000 0.0000 24184.3937 -37199.2641 307.3384 -61383.6578 -37032.1074 309.9106 226.3457 252.7121 348865.4698 3.1757 2.9236 LDB: ============= START OF LOAD BALANCING ============== 273.594 LDB: ============== END OF LOAD BALANCING =============== 273.594 LDB: =============== DONE WITH MIGRATION ================ 273.596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 273.997 LDB: Largest compute 2570 load 0.039828 is 12.1% of average load 0.330145 LDB: Average compute 0.012435 is 3.8% of average load 0.330145 LDB: TIME 274 LOAD: AVG 0.330145 MAX 0.361223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3703.98 MB LDB: TIME 274.002 LOAD: AVG 0.330145 MAX 0.361223 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: TIME 274.007 LOAD: AVG 0.330145 MAX 0.349458 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: ============== END OF LOAD BALANCING =============== 274.009 LDB: =============== DONE WITH MIGRATION ================ 274.013 Info: useSync: 1 useProxySync: 0 PRESSURE: 38727500 -386.925 -43.7583 -338.791 -43.7583 47.262 -281.033 -338.791 -281.033 39.739 GPRESSURE: 38727500 -417.501 -20.3961 -363.621 -179.713 81.2419 -205.114 -421.415 -228.416 160.053 PRESSAVG: 38727500 -64.841 12.7663 -19.1137 12.7663 -13.6341 3.02724 -19.1137 3.02724 -10.0509 GPRESSAVG: 38727500 -65.0695 13.1549 -19.1856 13.5914 -10.9688 2.20819 -20.3184 2.01237 -9.025 TIMING: 38727500 CPU: 273.382, 0.00994029/step Wall: 273.382, 0.00994029/step, 31.1255 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38727500 1904.8312 10513.4325 6892.0148 80.2333 -81701.1661 802.3647 0.0000 0.0000 24481.5683 -37026.7213 311.1150 -61508.2896 -36850.1537 310.0452 -99.9747 -58.7353 351003.6470 -29.5087 -28.3544 PRESSURE: 38728000 -318.357 248.254 -157.673 248.254 -182.061 -318.73 -157.673 -318.73 416.971 GPRESSURE: 38728000 -299.213 198.431 -198.62 -1.868 -29.7944 -335.132 -236.945 -94.1601 367.373 PRESSAVG: 38728000 -22.6103 -17.7856 10.9277 -17.7856 67.7086 -15.1249 10.9277 -15.1249 -12.1249 GPRESSAVG: 38728000 -21.9964 -17.6504 12.1508 -18.1886 66.8347 -17.3486 11.3702 -14.207 -11.9512 TIMING: 38728000 CPU: 278.281, 0.00979851/step Wall: 278.281, 0.00979851/step, 30.6802 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38728000 1921.1116 10534.8307 6900.2887 90.7102 -81312.8071 598.4209 0.0000 0.0000 24596.3573 -36671.0876 312.5737 -61267.4449 -36497.3533 311.6222 -27.8159 12.7884 351663.8975 10.9911 10.9624 PRESSURE: 38728500 -1.77457 164.121 245.624 164.121 -12.8427 -8.57291 245.624 -8.57291 -2.58483 GPRESSURE: 38728500 -88.5807 222.013 115.072 208.967 194.991 45.6443 224.086 190.944 2.87788 PRESSAVG: 38728500 -26.8523 2.25031 9.73001 2.25031 14.6448 -9.95211 9.73001 -9.95211 -5.85727 GPRESSAVG: 38728500 -28.5877 1.52369 9.35314 3.07672 17.2787 -10.4637 11.2707 -11.8506 -6.0256 TIMING: 38728500 CPU: 283.195, 0.00982835/step Wall: 283.195, 0.00982835/step, 30.7723 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38728500 1922.4628 10405.9933 6911.0087 101.1122 -81302.5058 505.4233 0.0000 0.0000 24354.5660 -37101.9394 309.5010 -61456.5055 -36924.2171 311.3708 -5.7340 36.4294 350982.7878 -6.0216 -5.7782 LDB: ============= START OF LOAD BALANCING ============== 289.341 LDB: ============== END OF LOAD BALANCING =============== 289.341 LDB: =============== DONE WITH MIGRATION ================ 289.342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 289.743 LDB: Largest compute 77 load 0.039453 is 11.8% of average load 0.333093 LDB: Average compute 0.012442 is 3.7% of average load 0.333093 LDB: TIME 289.746 LOAD: AVG 0.333093 MAX 0.370291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3703.98 MB LDB: TIME 289.748 LOAD: AVG 0.333093 MAX 0.370291 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: TIME 289.75 LOAD: AVG 0.333093 MAX 0.352904 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: ============== END OF LOAD BALANCING =============== 289.753 LDB: =============== DONE WITH MIGRATION ================ 289.755 Info: useSync: 1 useProxySync: 0 PRESSURE: 38729000 -4.04457 118.206 43.9813 118.206 319.304 209.866 43.9813 209.866 -204.205 GPRESSURE: 38729000 15.3365 124.708 17.1116 81.6359 327.804 115.53 116.924 322.418 -167.907 PRESSAVG: 38729000 -11.342 12.3728 -5.30956 12.3728 36.3117 8.59051 -5.30956 8.59051 1.31026 GPRESSAVG: 38729000 -11.3758 13.6109 -5.98638 11.1762 36.5483 9.56807 -5.40613 11.1551 2.34465 TIMING: 38729000 CPU: 288.155, 0.00991961/step Wall: 288.155, 0.00991961/step, 31.0566 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38729000 1935.1039 10519.8129 6860.9639 83.8145 -81478.1146 604.5332 0.0000 0.0000 24427.9513 -37045.9350 310.4336 -61473.8862 -36863.7116 310.1356 37.0183 58.4111 348544.8901 8.7600 9.1724 PRESSURE: 38729500 -439.684 -35.2954 156.297 -35.2954 -59.2994 -42.1206 156.297 -42.1206 -19.1824 GPRESSURE: 38729500 -555.018 -38.8051 174.37 -248.605 -21.516 -76.7313 120.324 -100.183 85.4994 PRESSAVG: 38729500 -21.8931 -83.8572 16.5924 -83.8572 9.26432 -25.2316 16.5924 -25.2316 -18.5044 GPRESSAVG: 38729500 -23.5305 -84.4687 15.4384 -83.5671 9.13744 -26.8777 16.2437 -23.9693 -17.9785 TIMING: 38729500 CPU: 293.112, 0.00991399/step Wall: 293.112, 0.00991399/step, 31.0377 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38729500 1883.6066 10442.2287 6890.6085 97.9335 -81472.8921 708.3327 0.0000 0.0000 24381.2156 -37068.9665 309.8397 -61450.1821 -36887.2482 310.7834 -172.7220 -163.6784 350941.4854 -10.3777 -10.7905 PRESSURE: 38730000 -30.7253 151.595 74.2536 151.595 544.428 135.969 74.2536 135.969 197.898 GPRESSURE: 38730000 76.7102 133.713 -30.8854 126.062 431.674 166.864 199.964 207.764 253.99 PRESSAVG: 38730000 -70.2097 -49.3378 5.77783 -49.3378 70.7354 -37.2826 5.77783 -37.2826 -7.53504 GPRESSAVG: 38730000 -70.0365 -49.9613 5.79828 -49.0144 72.1702 -36.3295 5.13401 -40.119 -6.9605 TIMING: 38730000 CPU: 298.083, 0.0099411/step Wall: 298.083, 0.0099411/step, 31.1212 hours remaining, 3703.984375 MB of memory 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 1973.2158 10330.0859 6832.9623 83.9319 -81742.1130 843.3535 0.0000 0.0000 24477.7467 -37200.8169 311.0664 -61678.5636 -37017.8375 310.5939 237.2002 254.1249 349617.7173 -2.3365 -1.6089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38730000 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 0.004 seconds, 3703.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38730500 181.968 -4.46697 -186.405 -4.46697 196.636 -96.2246 -186.405 -96.2246 583.069 GPRESSURE: 38730500 227.424 -126.961 -216.695 -11.081 213.647 -70.5554 -159.893 -155.498 617.858 PRESSAVG: 38730500 -43.225 -64.8061 -13.9013 -64.8061 23.7013 -22.783 -13.9013 -22.783 -9.01482 GPRESSAVG: 38730500 -42.5894 -63.8243 -13.6714 -64.5243 22.6138 -22.2235 -11.5226 -23.9312 -9.80563 TIMING: 38730500 CPU: 303.065, 0.00996468/step Wall: 303.065, 0.00996467/step, 31.1936 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38730500 1878.7631 10569.4369 6801.8737 82.8841 -81306.6799 719.5260 0.0000 0.0000 24258.6721 -36995.5241 308.2824 -61254.1961 -36819.8826 310.7274 320.5580 352.9766 350295.3539 -9.5129 -9.9271 LDB: ============= START OF LOAD BALANCING ============== 305.258 LDB: ============== END OF LOAD BALANCING =============== 305.258 LDB: =============== DONE WITH MIGRATION ================ 305.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 305.659 LDB: Largest compute 2838 load 0.040563 is 12.3% of average load 0.330795 LDB: Average compute 0.012428 is 3.8% of average load 0.330795 LDB: TIME 305.661 LOAD: AVG 0.330795 MAX 0.363075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3703.98 MB LDB: TIME 305.664 LOAD: AVG 0.330795 MAX 0.363075 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: TIME 305.667 LOAD: AVG 0.330795 MAX 0.350466 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: ============== END OF LOAD BALANCING =============== 305.67 LDB: =============== DONE WITH MIGRATION ================ 305.672 Info: useSync: 1 useProxySync: 0 PRESSURE: 38731000 97.3117 4.87712 37.8049 4.87712 627.003 -63.7161 37.8049 -63.7161 -140.042 GPRESSURE: 38731000 125.921 129.773 213.795 153.443 760.716 -61.8557 40.2861 -272.176 -227.6 PRESSAVG: 38731000 -50.3957 6.87947 -54.6437 6.87947 70.2835 -15.9813 -54.6437 -15.9813 -11.7684 GPRESSAVG: 38731000 -51.542 6.69449 -55.0484 6.42394 70.2891 -17.0418 -54.346 -14.8439 -12.9178 TIMING: 38731000 CPU: 308.025, 0.0099196/step Wall: 308.025, 0.00991961/step, 31.0511 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38731000 1914.5515 10310.5699 6824.0271 90.6572 -81455.8129 635.2665 0.0000 0.0000 24429.5389 -37251.2017 310.4538 -61680.7406 -37071.1869 309.7313 194.7575 219.6791 350227.0097 2.7064 1.9431 PRESSURE: 38731500 6.23774 -302.37 12.0109 -302.37 -84.6557 -233.883 12.0109 -233.883 -191.39 GPRESSURE: 38731500 -112.086 -106.23 48.888 -136.024 -45.0002 -81.8311 234.753 -247.16 -138.534 PRESSAVG: 38731500 -30.2965 16.9979 7.63709 16.9979 19.6174 -104.637 7.63709 -104.637 13.4033 GPRESSAVG: 38731500 -30.3788 17.4002 6.48897 15.8411 18.5427 -103.538 7.11213 -104.233 12.3663 TIMING: 38731500 CPU: 312.969, 0.00988866/step Wall: 312.969, 0.00988866/step, 30.9529 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38731500 1864.3134 10476.6253 6913.8280 94.2296 -81547.3769 492.8197 0.0000 0.0000 24498.9717 -37206.5893 311.3361 -61705.5609 -37041.5057 308.8545 -89.9359 -98.5402 349508.7544 0.9080 0.1767 PRESSURE: 38732000 87.0986 -19.5662 -446.21 -19.5662 -443.213 -8.27737 -446.21 -8.27737 217.937 GPRESSURE: 38732000 11.6519 72.737 -294.238 121.431 -365.279 -9.36869 -310.976 -239.656 273.356 PRESSAVG: 38732000 -64.1441 21.7437 9.53695 21.7437 39.1611 -41.5308 9.53695 -41.5308 -5.32071 GPRESSAVG: 38732000 -65.8626 19.8674 6.92685 24.643 41.8822 -40.9938 12.459 -42.6751 -4.84826 TIMING: 38732000 CPU: 317.888, 0.00983756/step Wall: 317.888, 0.00983756/step, 30.7916 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38732000 1872.7159 10328.2325 6927.7059 84.5706 -81596.2948 685.6500 0.0000 0.0000 24298.0396 -37399.3804 308.7826 -61697.4200 -37213.8650 309.4626 -46.0592 -26.7571 350357.8111 -10.1013 -9.6095 LDB: ============= START OF LOAD BALANCING ============== 321.059 LDB: ============== END OF LOAD BALANCING =============== 321.059 LDB: =============== DONE WITH MIGRATION ================ 321.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 321.453 LDB: Largest compute 2528 load 0.041547 is 12.5% of average load 0.331454 LDB: Average compute 0.012404 is 3.7% of average load 0.331454 LDB: TIME 321.456 LOAD: AVG 0.331454 MAX 0.359685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3703.98 MB LDB: TIME 321.458 LOAD: AVG 0.331454 MAX 0.359685 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: TIME 321.46 LOAD: AVG 0.331454 MAX 0.351044 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: ============== END OF LOAD BALANCING =============== 321.462 LDB: =============== DONE WITH MIGRATION ================ 321.465 Info: useSync: 1 useProxySync: 0 PRESSURE: 38732500 -336.876 320.742 -206.337 320.742 -143.159 333.5 -206.337 333.5 -87.1743 GPRESSURE: 38732500 -266.632 224.004 -197.079 384.938 -102.891 178.119 -175.588 414.796 -135.571 PRESSAVG: 38732500 -64.6113 3.39613 -47.0104 3.39613 68.6629 -4.99945 -47.0104 -4.99945 7.28172 GPRESSAVG: 38732500 -64.3137 3.20223 -47.3331 4.07694 68.3723 -5.26388 -47.3591 -4.87109 8.52595 TIMING: 38732500 CPU: 322.857, 0.00993827/step Wall: 322.857, 0.00993827/step, 31.1054 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38732500 1898.1122 10520.9044 6900.9565 89.5098 -81493.0999 579.4560 0.0000 0.0000 24402.7828 -37101.3782 310.1137 -61504.1609 -36916.8587 309.2219 -189.0698 -168.3644 349802.8300 3.7778 4.1949 PRESSURE: 38733000 265.357 57.1005 180.365 57.1005 353.352 -41.7448 180.365 -41.7448 146.58 GPRESSURE: 38733000 286.507 47.5808 46.5866 -95.5008 312.891 -92.6724 122.336 -197.314 185.467 PRESSAVG: 38733000 -39.0966 -29.0414 17.1523 -29.0414 -11.252 -43.5401 17.1523 -43.5401 13.0623 GPRESSAVG: 38733000 -39.2739 -25.0879 18.4957 -30.0516 -10.1987 -42.9212 17.5801 -43.9397 13.2132 TIMING: 38733000 CPU: 327.834, 0.0099531/step Wall: 327.834, 0.0099531/step, 31.1505 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38733000 1894.0704 10456.7266 6884.9250 97.8838 -81378.1409 542.4008 0.0000 0.0000 24482.1159 -37020.0185 311.1219 -61502.1343 -36841.4623 310.6606 255.0962 261.6217 350003.5480 -12.4288 -12.0864 PRESSURE: 38733500 -147.04 -160.174 -294.596 -160.174 -601.517 -93.3001 -294.596 -93.3001 -350.799 GPRESSURE: 38733500 -274.671 -237.189 -216.152 -208.247 -475.411 -84.8118 34.2117 -99.0463 -244.833 PRESSAVG: 38733500 -5.58683 -44.1801 9.07827 -44.1801 -41.8215 -60.8288 9.07827 -60.8288 3.5945 GPRESSAVG: 38733500 -5.09272 -44.4723 8.21286 -46.3772 -40.976 -59.6943 9.27244 -59.6245 2.43545 TIMING: 38733500 CPU: 332.792, 0.00991602/step Wall: 332.792, 0.00991601/step, 31.033 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38733500 1921.1440 10434.6513 6883.2963 86.4947 -80826.0900 374.5110 0.0000 0.0000 24619.7776 -36506.2151 312.8713 -61125.9927 -36324.4946 311.7990 -366.4520 -331.6383 351519.3373 -14.6046 -14.5444 LDB: ============= START OF LOAD BALANCING ============== 336.972 LDB: ============== END OF LOAD BALANCING =============== 336.972 LDB: =============== DONE WITH MIGRATION ================ 336.973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 337.378 LDB: Largest compute 77 load 0.041694 is 12.6% of average load 0.331296 LDB: Average compute 0.012439 is 3.8% of average load 0.331296 LDB: TIME 337.381 LOAD: AVG 0.331296 MAX 0.365209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3703.98 MB LDB: TIME 337.384 LOAD: AVG 0.331296 MAX 0.365209 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: TIME 337.386 LOAD: AVG 0.331296 MAX 0.350994 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3703.98 MB LDB: ============== END OF LOAD BALANCING =============== 337.389 LDB: =============== DONE WITH MIGRATION ================ 337.392 Info: useSync: 1 useProxySync: 0 PRESSURE: 38734000 -58.319 -7.8 -137.033 -7.8 -437.349 36.2071 -137.033 36.2071 -58.043 GPRESSURE: 38734000 54.5277 -16.7568 -124.938 -26.7081 -419.122 28.8678 -212.321 249.973 -164.87 PRESSAVG: 38734000 -7.76854 25.0247 59.9094 25.0247 -41.1777 16.9178 59.9094 16.9178 -13.7892 GPRESSAVG: 38734000 -7.98227 24.2371 61.154 24.0695 -41.7961 16.918 60.4199 15.807 -13.3373 TIMING: 38734000 CPU: 337.799, 0.0100156/step Wall: 337.799, 0.0100156/step, 31.3433 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38734000 1870.2449 10335.0539 6868.5886 93.3869 -81273.2546 580.8422 0.0000 0.0000 24422.0171 -37103.1211 310.3582 -61525.1382 -36927.5746 311.2968 -184.5703 -176.4884 350721.7743 -20.9118 -21.0386 PRESSURE: 38734500 501.436 -232.412 -148.698 -232.412 -119.13 -9.17931 -148.698 -9.17931 450.612 GPRESSURE: 38734500 555.994 -521.065 -145.524 -116.87 -58.0889 -224.377 -83.9179 -17.9835 346.472 PRESSAVG: 38734500 85.4385 5.28254 -8.77541 5.28254 -39.4132 11.4046 -8.77541 11.4046 -1.40498 GPRESSAVG: 38734500 84.5467 4.43508 -10.1683 3.81339 -39.5146 12.5994 -7.68331 14.4234 -3.12508 TIMING: 38734500 CPU: 342.82, 0.0100412/step Wall: 342.82, 0.0100412/step, 31.4221 hours remaining, 3703.984375 MB of memory in use. ENERGY: 38734500 1889.7870 10509.7623 6893.4570 82.5258 -81321.9698 575.5320 0.0000 0.0000 24470.2357 -36900.6699 310.9709 -61370.9056 -36732.9157 310.7584 277.6393 281.4591 349831.6582 14.8734 13.9690 PRESSURE: 38735000 332.128 -153.804 -45.64 -153.804 -175.852 -176 -45.64 -176 102.677 GPRESSURE: 38735000 323.685 -83.1484 -99.5616 -92.5461 -187.896 -149.71 17.2823 24.3495 158.322 PRESSAVG: 38735000 74.202 3.51241 22.8369 3.51241 -32.5458 -37.7679 22.8369 -37.7679 19.3144 GPRESSAVG: 38735000 74.3495 3.81961 20.6127 1.68623 -32.3334 -37.1602 23.4451 -35.8067 20.4299 TIMING: 38735000 CPU: 347.809, 0.00997733/step Wall: 347.809, 0.00997733/step, 31.2207 hours remaining, 3709.984375 MB of memory 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 1863.8708 10471.8651 6868.4476 83.2404 -81522.8748 604.0769 0.0000 0.0000 24458.4108 -37172.9632 310.8207 -61631.3741 -36992.0378 309.7099 86.3181 98.0370 349752.5586 20.3235 20.8153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38735000 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 0.005 seconds, 3709.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38735000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 353.028 LDB: ============== END OF LOAD BALANCING =============== 353.028 LDB: =============== DONE WITH MIGRATION ================ 353.029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 353.436 LDB: Largest compute 107 load 0.041532 is 12.5% of average load 0.332239 LDB: Average compute 0.012443 is 3.7% of average load 0.332239 LDB: TIME 353.438 LOAD: AVG 0.332239 MAX 0.364806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3709.98 MB LDB: TIME 353.441 LOAD: AVG 0.332239 MAX 0.364806 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3709.98 MB LDB: TIME 353.445 LOAD: AVG 0.332239 MAX 0.351485 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3709.98 MB LDB: ============== END OF LOAD BALANCING =============== 353.447 LDB: =============== DONE WITH MIGRATION ================ 353.449 Info: useSync: 1 useProxySync: 0 PRESSURE: 38735500 137.042 -63.0105 66.2418 -63.0105 307.312 474.375 66.2418 474.375 83.5711 GPRESSURE: 38735500 192.538 -226.62 146.76 -113.265 381.225 528.328 83.5495 285.363 -4.56533 PRESSAVG: 38735500 11.9578 -44.1569 50.194 -44.1569 49.5632 -13.3304 50.194 -13.3304 7.42896 GPRESSAVG: 38735500 11.9849 -44.4109 50.3191 -44.1071 50.3978 -12.5047 49.6806 -14.6604 6.60823 TIMING: 38735500 CPU: 352.835, 0.0100531/step Wall: 352.835, 0.0100531/step, 31.4565 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38735500 1829.2253 10410.3044 6857.3758 96.9650 -81589.2858 835.5910 0.0000 0.0000 24315.5160 -37244.3082 309.0047 -61559.8243 -37050.8401 310.3772 175.9751 189.7327 349941.6813 22.9833 22.9970 PRESSURE: 38736000 499.326 43.2217 170.855 43.2217 53.6142 287.077 170.855 287.077 -441.314 GPRESSURE: 38736000 514.162 -11.4897 84.573 14.2257 156.32 290.616 183.384 273.36 -452.099 PRESSAVG: 38736000 -61.5441 4.71738 0.968765 4.71738 112.622 -24.649 0.968765 -24.649 0.198745 GPRESSAVG: 38736000 -61.02 5.48935 -0.0893781 5.3989 111.371 -23.7307 2.19493 -21.4776 1.38182 TIMING: 38736000 CPU: 357.802, 0.00993451/step Wall: 357.802, 0.00993451/step, 31.084 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38736000 1938.4638 10426.7093 6899.0518 86.1961 -81583.4340 736.7122 0.0000 0.0000 24313.9972 -37182.3036 308.9854 -61496.3008 -37009.1326 310.3143 37.2087 72.7943 350471.6679 17.0921 17.2442 PRESSURE: 38736500 -111.894 -23.044 130.605 -23.044 -742.666 -496.781 130.605 -496.781 83.6969 GPRESSURE: 38736500 -216.482 -48.2157 36.9798 -27.653 -587.689 -480.572 -78.4496 -237.113 108.157 PRESSAVG: 38736500 -11.3028 -46.4563 16.2895 -46.4563 -29.2421 -0.632389 16.2895 -0.632389 -12.7896 GPRESSAVG: 38736500 -10.7986 -47.5942 15.3518 -46.7532 -31.352 -1.37919 15.6826 -1.6373 -9.89886 TIMING: 38736500 CPU: 362.755, 0.00990549/step Wall: 362.755, 0.00990549/step, 30.9918 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38736500 1921.5895 10455.6511 6848.5623 89.3143 -81381.5110 373.0902 0.0000 0.0000 24415.1764 -37278.1272 310.2712 -61693.3036 -37089.1440 309.7923 -256.9543 -232.0047 349749.2635 -17.7782 -17.3498 LDB: ============= START OF LOAD BALANCING ============== 368.907 LDB: ============== END OF LOAD BALANCING =============== 368.907 LDB: =============== DONE WITH MIGRATION ================ 368.908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 369.311 LDB: Largest compute 100 load 0.041028 is 12.4% of average load 0.332038 LDB: Average compute 0.012473 is 3.8% of average load 0.332038 LDB: TIME 369.314 LOAD: AVG 0.332038 MAX 0.368129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3709.98 MB LDB: TIME 369.316 LOAD: AVG 0.332038 MAX 0.368129 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3709.98 MB LDB: TIME 369.318 LOAD: AVG 0.332038 MAX 0.351609 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3709.98 MB LDB: ============== END OF LOAD BALANCING =============== 369.321 LDB: =============== DONE WITH MIGRATION ================ 369.322 Info: useSync: 1 useProxySync: 0 PRESSURE: 38737000 -342.181 -126.579 -145.333 -126.579 44.9959 66.5816 -145.333 66.5816 242.671 GPRESSURE: 38737000 -134.166 -97.1917 -176.312 -39.4275 -190.481 130.58 90.1177 -65.8069 335.341 PRESSAVG: 38737000 -37.9126 19.6063 -6.34152 19.6063 56.7425 24.7603 -6.34152 24.7603 -0.563065 GPRESSAVG: 38737000 -38.3803 20.0245 -5.41595 18.8345 56.8552 24.2485 -4.73413 24.5376 -0.0887504 TIMING: 38737000 CPU: 367.727, 0.00994345/step Wall: 367.727, 0.00994345/step, 31.1092 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38737000 1934.7201 10485.2701 6902.4323 93.4170 -81584.3145 636.3043 0.0000 0.0000 24501.3624 -37030.8083 311.3665 -61532.1707 -36856.4815 310.5317 -18.1714 3.5650 349823.3534 6.0889 6.1287 PRESSURE: 38737500 457.027 -95.9667 -69.7113 -95.9667 60.3812 159.994 -69.7113 159.994 -6.63607 GPRESSURE: 38737500 509.225 -78.7709 -48.8696 -184.376 -10.1859 216.961 -136.945 108.512 1.22374 PRESSAVG: 38737500 20.5441 20.7155 -43.79 20.7155 -24.2812 -24.0448 -43.79 -24.0448 -0.854328 GPRESSAVG: 38737500 19.2708 19.7831 -44.8207 20.5898 -26.0018 -24.0566 -43.5881 -22.9495 -0.684723 TIMING: 38737500 CPU: 372.697, 0.00994009/step Wall: 372.697, 0.00994009/step, 31.0973 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38737500 1894.1231 10499.4754 6870.4943 99.5655 -81647.7148 716.5392 0.0000 0.0000 24511.6043 -37055.9129 311.4967 -61567.5173 -36872.4910 311.0192 170.2574 166.7544 350463.8025 -1.5305 -2.4719 PRESSURE: 38738000 531.529 -93.5893 -53.5137 -93.5893 202.884 198.047 -53.5137 198.047 367.697 GPRESSURE: 38738000 348.342 -248.654 -214.56 -72.6519 322.151 143.277 -35.4871 187.945 444.739 PRESSAVG: 38738000 -54.2404 -32.8123 -58.5842 -32.8123 34.1412 4.04429 -58.5842 4.04429 23.9821 GPRESSAVG: 38738000 -57.6397 -34.5604 -58.3073 -30.2922 34.6968 4.49894 -57.2199 3.37606 23.7476 TIMING: 38738000 CPU: 377.67, 0.00994686/step Wall: 377.67, 0.00994686/step, 31.1171 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38738000 1883.7713 10457.4679 6847.8762 85.5844 -81014.1280 535.6858 0.0000 0.0000 24340.8501 -36862.8923 309.3267 -61203.7424 -36681.3165 310.7790 367.3701 371.7441 351410.5840 1.2943 0.2683 PRESSURE: 38738500 357.558 -257.258 -5.94636 -257.258 493.812 473.307 -5.94636 473.307 170.249 GPRESSURE: 38738500 473.694 -54.1628 -50.7202 -358.083 458.654 531.63 -58.1927 370.445 148.201 PRESSAVG: 38738500 -62.0383 -42.6443 50.5646 -42.6443 69.8464 23.1912 50.5646 23.1912 3.72044 GPRESSAVG: 38738500 -61.5079 -42.6318 52.6892 -45.1582 70.6572 25.8959 50.2475 24.5421 4.52693 TIMING: 38738500 CPU: 382.641, 0.00994051/step Wall: 382.641, 0.00994051/step, 31.0958 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38738500 1862.3276 10534.6456 6802.0486 84.9549 -81362.9338 707.5304 0.0000 0.0000 24659.5790 -36711.8477 313.3771 -61371.4267 -36529.0924 310.7683 340.5398 360.1830 352548.0182 3.8428 4.5587 LDB: ============= START OF LOAD BALANCING ============== 384.835 LDB: ============== END OF LOAD BALANCING =============== 384.835 LDB: =============== DONE WITH MIGRATION ================ 384.837 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 385.229 LDB: Largest compute 107 load 0.041459 is 12.6% of average load 0.329064 LDB: Average compute 0.012355 is 3.8% of average load 0.329064 LDB: TIME 385.232 LOAD: AVG 0.329064 MAX 0.364711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3709.98 MB LDB: TIME 385.234 LOAD: AVG 0.329064 MAX 0.364711 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3709.98 MB LDB: TIME 385.237 LOAD: AVG 0.329064 MAX 0.348648 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3709.98 MB LDB: ============== END OF LOAD BALANCING =============== 385.24 LDB: =============== DONE WITH MIGRATION ================ 385.242 Info: useSync: 1 useProxySync: 0 PRESSURE: 38739000 -126.147 -285.814 103.945 -285.814 254.336 295.642 103.945 295.642 -319.793 GPRESSURE: 38739000 26.008 -216.425 105.621 -144.977 182.674 184.943 265.247 391.357 -311.949 PRESSAVG: 38739000 -9.00132 -31.7098 19.3173 -31.7098 31.811 12.063 19.3173 12.063 16.8042 GPRESSAVG: 38739000 -8.16043 -31.8953 18.5491 -30.9918 31.1905 11.7775 19.5196 12.0767 16.5384 TIMING: 38739000 CPU: 387.603, 0.00992516/step Wall: 387.603, 0.00992516/step, 31.0464 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38739000 1928.4878 10431.9410 6804.1487 84.8283 -81621.0392 835.3830 0.0000 0.0000 24287.6439 -37248.6065 308.6505 -61536.2504 -37075.0455 310.7753 -63.8680 -34.4224 350539.6816 13.2046 13.1895 PRESSURE: 38739500 155.305 -45.7566 -331.435 -45.7566 257.027 -390.118 -331.435 -390.118 814.577 GPRESSURE: 38739500 123.575 -66.2021 -254.478 -52.732 329.98 -348.711 -353.321 -199.248 774.909 PRESSAVG: 38739500 13.7536 -43.544 -0.163789 -43.544 24.5603 -14.893 -0.163789 -14.893 12.5472 GPRESSAVG: 38739500 13.3496 -44.0402 0.147326 -42.0957 26.3229 -13.9966 -1.1856 -15.7969 12.7018 TIMING: 38739500 CPU: 392.591, 0.00997541/step Wall: 392.591, 0.00997541/step, 31.2023 hours remaining, 3709.984375 MB of memory in use. ENERGY: 38739500 1820.0473 10467.0081 6870.3076 88.9073 -81859.9167 859.1556 0.0000 0.0000 24379.9851 -37374.5057 309.8240 -61754.4908 -37200.2789 308.7108 408.9698 409.4878 349328.2674 16.9537 17.4581 PRESSURE: 38740000 -31.5209 241.794 -76.4255 241.794 -20.9426 -179.787 -76.4255 -179.787 -320.073 GPRESSURE: 38740000 17.8795 409.359 75.8928 286.171 -85.0843 -103.723 -143.032 -96.5187 -261.584 PRESSAVG: 38740000 -84.3506 -30.2045 0.996802 -30.2045 50.722 -24.2435 0.996802 -24.2435 -16.5269 GPRESSAVG: 38740000 -83.1271 -29.4583 0.538029 -30.8058 50.3527 -23.83 3.4815 -23.3679 -17.3359 TIMING: 38740000 CPU: 397.578, 0.00997496/step Wall: 397.578, 0.00997496/step, 31.1995 hours remaining, 3727.984375 MB of memory 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 1874.1628 10409.6070 6827.8189 78.9716 -81514.6009 578.0187 0.0000 0.0000 24374.3940 -37371.6281 309.7530 -61746.0220 -37194.2781 308.2660 -124.1788 -109.5964 350024.9281 -16.7185 -16.7034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38740000 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, 3727.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 400.79 LDB: ============== END OF LOAD BALANCING =============== 400.79 LDB: =============== DONE WITH MIGRATION ================ 400.792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.191 LDB: Largest compute 2522 load 0.040352 is 12.2% of average load 0.330800 LDB: Average compute 0.012448 is 3.8% of average load 0.330800 LDB: TIME 401.194 LOAD: AVG 0.3308 MAX 0.365805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3727.98 MB LDB: TIME 401.197 LOAD: AVG 0.3308 MAX 0.365805 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3727.98 MB LDB: TIME 401.2 LOAD: AVG 0.3308 MAX 0.350483 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3727.98 MB LDB: ============== END OF LOAD BALANCING =============== 401.203 LDB: =============== DONE WITH MIGRATION ================ 401.205 Info: useSync: 1 useProxySync: 0 PRESSURE: 38740500 -228.961 -235.893 -221.069 -235.893 255.435 262.173 -221.069 262.173 -33.7993 GPRESSURE: 38740500 -159.542 -242.385 -183.592 -173.382 38.1932 165.061 -310.958 200.735 145.37 PRESSAVG: 38740500 -10.9132 -18.4093 -24.3465 -18.4093 15.4776 41.3732 -24.3465 41.3732 12.0207 GPRESSAVG: 38740500 -11.5013 -17.9932 -23.2549 -17.2733 16.2377 40.9044 -23.4959 40.3569 13.0775 TIMING: 38740500 CPU: 402.562, 0.00996734/step Wall: 402.562, 0.00996734/step, 31.1742 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38740500 1895.9959 10193.2851 6894.4846 94.2800 -81156.1604 450.5418 0.0000 0.0000 24247.7687 -37379.8044 308.1438 -61627.5731 -37199.2815 308.5204 -2.4418 8.0071 351691.7611 5.5284 5.9380 PRESSURE: 38741000 -222.439 -13.0834 27.621 -13.0834 199.267 291.797 27.621 291.797 -632.132 GPRESSURE: 38741000 -169.961 -27.7549 -16.8818 32.2451 222.842 412.512 91.1454 269.934 -637.866 PRESSAVG: 38741000 -13.109 44.8445 7.74043 44.8445 7.78408 -29.4014 7.74043 -29.4014 26.0381 GPRESSAVG: 38741000 -12.5714 47.2792 7.93187 41.7742 7.80362 -30.4526 9.12096 -32.0777 25.9194 TIMING: 38741000 CPU: 407.501, 0.00987775/step Wall: 407.501, 0.00987775/step, 30.8927 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38741000 1919.5370 10460.6371 6874.7181 86.6110 -81318.1283 568.2278 0.0000 0.0000 24136.0391 -37272.3583 306.7239 -61408.3973 -37103.2673 307.9866 -218.4348 -194.9950 348745.8099 6.9044 7.0505 PRESSURE: 38741500 638.007 -177.701 -85.3676 -177.701 519.614 -87.7162 -85.3676 -87.7162 -353.38 GPRESSURE: 38741500 501.213 -167.811 -66.1367 -69.7799 483.228 -195.922 -210.25 -22.3431 -140.352 PRESSAVG: 38741500 -41.0098 63.4793 27.8031 63.4793 -25.693 -38.9885 27.8031 -38.9885 6.53521 GPRESSAVG: 38741500 -42.4917 60.655 29.5808 64.7895 -25.4984 -39.7769 24.6639 -37.8642 7.73564 TIMING: 38741500 CPU: 412.44, 0.009878/step Wall: 412.44, 0.009878/step, 30.8921 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38741500 1840.9350 10389.0083 6899.6268 78.5556 -81307.0611 507.4554 0.0000 0.0000 24464.2833 -37127.1966 310.8953 -61591.4799 -36953.1657 308.7636 268.0802 281.3634 350520.9448 -20.0559 -20.0848 LDB: ============= START OF LOAD BALANCING ============== 416.595 LDB: ============== END OF LOAD BALANCING =============== 416.595 LDB: =============== DONE WITH MIGRATION ================ 416.597 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 416.989 LDB: Largest compute 2465 load 0.040839 is 12.3% of average load 0.330819 LDB: Average compute 0.012430 is 3.8% of average load 0.330819 LDB: TIME 416.993 LOAD: AVG 0.330819 MAX 0.360459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3727.98 MB LDB: TIME 416.995 LOAD: AVG 0.330819 MAX 0.360459 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3727.98 MB LDB: TIME 417 LOAD: AVG 0.330819 MAX 0.350255 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3727.98 MB LDB: ============== END OF LOAD BALANCING =============== 417.002 LDB: =============== DONE WITH MIGRATION ================ 417.005 Info: useSync: 1 useProxySync: 0 PRESSURE: 38742000 6.32766 120.71 -163.376 120.71 -488.126 -189.409 -163.376 -189.409 92.0058 GPRESSURE: 38742000 18.1135 126.187 -108.323 -5.01668 -346.848 -203.39 9.65172 -166.92 -16.1756 PRESSAVG: 38742000 130.907 -2.88626 8.35138 -2.88626 -96.147 -8.48763 8.35138 -8.48763 -20.8842 GPRESSAVG: 38742000 132.25 -5.41396 7.10056 -3.64081 -97.0759 -7.47117 9.82564 -6.73078 -21.6112 TIMING: 38742000 CPU: 417.393, 0.00990561/step Wall: 417.393, 0.00990561/step, 30.9771 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38742000 1835.9014 10396.8404 6853.9501 103.1244 -80793.1383 296.9522 0.0000 0.0000 24345.7666 -36960.6032 309.3892 -61306.3698 -36785.2125 310.3262 -129.9307 -114.9699 350519.6005 4.6252 4.5210 PRESSURE: 38742500 -248.577 -78.4742 35.5429 -78.4742 -108.464 1.08933 35.5429 1.08933 253.421 GPRESSURE: 38742500 -170.827 1.33629 30.8989 -86.6062 -42.7985 -43.7423 27.0992 11.7089 184.621 PRESSAVG: 38742500 -26.0729 -44.3839 28.8473 -44.3839 27.9069 40.6022 28.8473 40.6022 -22.9467 GPRESSAVG: 38742500 -28.5768 -43.2989 30.4612 -43.7915 27.3514 39.6471 29.274 38.8423 -21.3174 TIMING: 38742500 CPU: 422.35, 0.00991535/step Wall: 422.35, 0.00991535/step, 31.0061 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38742500 1947.6615 10466.3506 6871.7911 88.8622 -81055.2790 374.7587 0.0000 0.0000 24347.6978 -36958.1573 309.4137 -61305.8551 -36778.1562 309.8297 -34.5397 -9.6681 350601.6309 -7.0376 -7.5143 PRESSURE: 38743000 15.9343 60.7825 291.314 60.7825 -93.9441 -229.813 291.314 -229.813 -442.753 GPRESSURE: 38743000 27.5077 44.8102 320.152 55.6318 14.8971 -131.173 90.0535 -184.714 -479.303 PRESSAVG: 38743000 -6.13187 -50.5097 -1.80537 -50.5097 40.0011 31.4648 -1.80537 31.4648 15.1756 GPRESSAVG: 38743000 -6.20551 -50.6163 -1.95548 -48.6172 40.9594 32.3153 -1.24281 33.5445 14.0222 TIMING: 38743000 CPU: 427.305, 0.00990848/step Wall: 427.305, 0.00990848/step, 30.9833 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38743000 1868.2094 10409.2893 6880.7085 93.1119 -81445.9996 572.5112 0.0000 0.0000 24432.0669 -37190.1026 310.4859 -61622.1695 -37023.1668 309.7474 -173.5877 -145.6328 349779.4260 16.3483 16.2587 LDB: ============= START OF LOAD BALANCING ============== 432.477 LDB: ============== END OF LOAD BALANCING =============== 432.477 LDB: =============== DONE WITH MIGRATION ================ 432.478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 432.873 LDB: Largest compute 91 load 0.040876 is 12.3% of average load 0.331898 LDB: Average compute 0.012389 is 3.7% of average load 0.331898 LDB: TIME 432.877 LOAD: AVG 0.331898 MAX 0.360592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3727.98 MB LDB: TIME 432.879 LOAD: AVG 0.331898 MAX 0.360592 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3727.98 MB LDB: TIME 432.88 LOAD: AVG 0.331898 MAX 0.351632 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3727.98 MB LDB: ============== END OF LOAD BALANCING =============== 432.883 LDB: =============== DONE WITH MIGRATION ================ 432.885 Info: useSync: 1 useProxySync: 0 PRESSURE: 38743500 -155.522 -406.571 124.376 -406.571 965.774 275.111 124.376 275.111 324.347 GPRESSURE: 38743500 -213.03 -370.626 164.465 -346.899 1027.13 281.934 124.309 585.828 425.939 PRESSAVG: 38743500 -9.3897 5.43372 14.4695 5.43372 -13.3693 -20.713 14.4695 -20.713 13.3457 GPRESSAVG: 38743500 -8.16907 7.45908 14.2851 2.88553 -15.7707 -20.9369 14.4215 -18.8785 15.5859 TIMING: 38743500 CPU: 432.264, 0.00991919/step Wall: 432.264, 0.00991919/step, 31.0154 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38743500 1831.0906 10434.6705 6890.6737 79.1922 -81540.8237 756.1233 0.0000 0.0000 24363.8879 -37185.1855 309.6195 -61549.0734 -37007.4854 308.9300 378.1997 413.3475 349389.8840 -3.1378 -2.7846 PRESSURE: 38744000 -75.6599 -0.827715 -129.713 -0.827715 477.716 -223.411 -129.713 -223.411 504.788 GPRESSURE: 38744000 21.9998 12.3734 -153.521 26.5521 555.697 -200.499 37.7049 -267.363 354.176 PRESSAVG: 38744000 -43.0404 -54.8292 42.8929 -54.8292 0.366962 -3.92123 42.8929 -3.92123 -17.2984 GPRESSAVG: 38744000 -41.5316 -54.2876 42.5153 -53.3149 -0.285592 -4.44434 43.9704 -0.47116 -17.8611 TIMING: 38744000 CPU: 437.211, 0.00989408/step Wall: 437.211, 0.00989407/step, 30.9355 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38744000 1936.5290 10270.0789 6883.9552 79.1068 -81326.9775 499.6344 0.0000 0.0000 24547.0332 -37110.6399 311.9469 -61657.6731 -36927.3702 309.8910 302.2814 310.6242 349897.9642 -19.9906 -19.8928 PRESSURE: 38744500 139.755 149.877 -238.189 149.877 559.667 86.9231 -238.189 86.9231 -407.005 GPRESSURE: 38744500 186.6 148.929 -194.736 64.5947 472.327 81.9293 -87.0702 111.674 -328.715 PRESSAVG: 38744500 28.7959 -5.15238 21.7398 -5.15238 -27.1547 66.5731 21.7398 66.5731 14.3611 GPRESSAVG: 38744500 28.1711 -3.87163 21.8283 -4.79942 -27.4107 67.5118 20.7066 66.4956 13.8029 TIMING: 38744500 CPU: 442.131, 0.00983844/step Wall: 442.131, 0.00983844/step, 30.7601 hours remaining, 3727.984375 MB of memory in use. ENERGY: 38744500 1884.0637 10431.8497 6834.5820 93.7974 -81228.5301 587.9613 0.0000 0.0000 24438.7354 -36957.5407 310.5706 -61396.2761 -36772.8497 310.5943 97.4723 110.0709 350989.3871 5.3341 4.8544 LDB: ============= START OF LOAD BALANCING ============== 448.293 LDB: ============== END OF LOAD BALANCING =============== 448.293 LDB: =============== DONE WITH MIGRATION ================ 448.294 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 448.694 LDB: Largest compute 91 load 0.043560 is 13.1% of average load 0.331562 LDB: Average compute 0.012426 is 3.7% of average load 0.331562 LDB: TIME 448.697 LOAD: AVG 0.331562 MAX 0.35955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3727.98 MB LDB: TIME 448.699 LOAD: AVG 0.331562 MAX 0.35955 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3727.98 MB LDB: TIME 448.701 LOAD: AVG 0.331562 MAX 0.35119 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3727.98 MB LDB: ============== END OF LOAD BALANCING =============== 448.704 LDB: =============== DONE WITH MIGRATION ================ 448.706 Info: useSync: 1 useProxySync: 0 PRESSURE: 38745000 -82.3576 84.9415 50.9641 84.9415 267.933 -53.5682 50.9641 -53.5682 57.2641 GPRESSURE: 38745000 -0.365155 -156.876 258.941 138.094 320.698 43.3363 118.347 63.2501 -26.8461 PRESSAVG: 38745000 -25.7173 44.0032 -29.5424 44.0032 18.8721 1.83536 -29.5424 1.83536 11.7009 GPRESSAVG: 38745000 -25.1817 42.0798 -29.8239 45.0337 18.3458 1.10724 -31.0472 0.815294 12.1421 TIMING: 38745000 CPU: 447.114, 0.00996664/step Wall: 447.114, 0.00996664/step, 31.1596 hours remaining, 3733.984375 MB of memory 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 1911.5387 10528.7369 6839.7092 99.1561 -81410.8049 825.1412 0.0000 0.0000 24349.2584 -36857.2643 309.4335 -61206.5227 -36678.5148 310.5709 80.9466 97.8290 350067.4884 1.6186 1.7687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38745000 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 0.004 seconds, 3733.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38745500 -329.32 81.5464 267.375 81.5464 -363.861 139.983 267.375 139.983 -186.187 GPRESSURE: 38745500 -328.785 67.2279 430.782 29.6676 -316.725 4.50865 137.47 269.181 -228.487 PRESSAVG: 38745500 -6.68524 -35.1713 20.1729 -35.1713 27.9386 30.4827 20.1729 30.4827 -18.1939 GPRESSAVG: 38745500 -7.7155 -33.9117 19.6182 -34.5754 28.8705 29.9296 19.8292 28.6775 -17.9951 TIMING: 38745500 CPU: 452.104, 0.0099806/step Wall: 452.104, 0.0099806/step, 31.2018 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38745500 1908.3700 10483.1680 6893.1182 85.0159 -81109.6972 547.3661 0.0000 0.0000 24421.7260 -36770.9329 310.3545 -61192.6589 -36601.4603 310.8721 -293.1231 -291.3324 350932.0520 1.0198 1.0533 PRESSURE: 38746000 45.3282 392.816 95.128 392.816 32.9074 -38.823 95.128 -38.823 -114.178 GPRESSURE: 38746000 -44.2578 226.252 187.259 261.252 110.368 37.2965 96.0316 -98.5491 -46.4097 PRESSAVG: 38746000 -12.2817 38.7717 9.82851 38.7717 -14.9858 18.7645 9.82851 18.7645 3.31496 GPRESSAVG: 38746000 -11.1735 38.4441 9.57287 39.6818 -15.065 19.298 7.88774 19.5533 3.97905 TIMING: 38746000 CPU: 457.038, 0.00986665/step Wall: 457.038, 0.00986665/step, 30.8442 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38746000 1929.3011 10346.2527 6837.4359 77.7276 -81449.0158 675.8560 0.0000 0.0000 24619.4919 -36962.9506 312.8677 -61582.4424 -36789.5879 310.8109 -11.9809 6.5669 350106.2799 -7.9842 -7.4198 PRESSURE: 38746500 -162.782 225.233 -61.2447 225.233 33.7207 167.727 -61.2447 167.727 524.544 GPRESSURE: 38746500 -163.657 166.03 61.4766 252.674 138.051 90.3101 140.881 168.414 470.294 PRESSAVG: 38746500 12.2353 -56.4459 -12.8802 -56.4459 45.1511 18.3817 -12.8802 18.3817 -16.189 GPRESSAVG: 38746500 11.6269 -56.2446 -11.9187 -54.7914 43.8448 18.9391 -13.438 19.1555 -13.5838 TIMING: 38746500 CPU: 461.982, 0.00988986/step Wall: 461.982, 0.00988986/step, 30.9154 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38746500 1936.8670 10443.5447 6876.5069 107.7264 -81158.8538 345.5690 0.0000 0.0000 24444.0079 -37004.6318 310.6376 -61448.6398 -36826.0665 310.4861 131.8273 148.2296 348094.2873 13.7325 13.9626 LDB: ============= START OF LOAD BALANCING ============== 464.178 LDB: ============== END OF LOAD BALANCING =============== 464.179 LDB: =============== DONE WITH MIGRATION ================ 464.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 464.58 LDB: Largest compute 91 load 0.041976 is 12.6% of average load 0.333636 LDB: Average compute 0.012520 is 3.8% of average load 0.333636 LDB: TIME 464.583 LOAD: AVG 0.333636 MAX 0.369729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3733.98 MB LDB: TIME 464.586 LOAD: AVG 0.333636 MAX 0.369729 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3733.98 MB LDB: TIME 464.587 LOAD: AVG 0.333636 MAX 0.353442 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3733.98 MB LDB: ============== END OF LOAD BALANCING =============== 464.59 LDB: =============== DONE WITH MIGRATION ================ 464.592 Info: useSync: 1 useProxySync: 0 PRESSURE: 38747000 267.359 -156.893 -136.383 -156.893 173.432 -170.905 -136.383 -170.905 -18.2669 GPRESSURE: 38747000 349.034 -118.633 -63.6813 -60.691 101.894 -159.741 -240.327 -189.011 -16.6873 PRESSAVG: 38747000 -31.8323 23.1229 -27.7048 23.1229 54.4938 -29.8815 -27.7048 -29.8815 24.817 GPRESSAVG: 38747000 -31.5994 23.278 -28.4453 22.4509 55.677 -28.1997 -27.9489 -30.3072 23.584 TIMING: 38747000 CPU: 466.964, 0.00996357/step Wall: 466.964, 0.00996357/step, 31.1444 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38747000 1864.1604 10446.7415 6910.2417 90.7908 -81382.5826 435.1835 0.0000 0.0000 24462.8520 -37172.6127 310.8771 -61635.4647 -36986.2880 310.2324 140.8415 144.7469 349804.5765 15.8262 15.8872 PRESSURE: 38747500 202.033 171.524 62.054 171.524 370.262 55.723 62.054 55.723 173.053 GPRESSURE: 38747500 178.393 133.986 9.58625 239.343 490.821 141.278 -38.7093 17.2401 183.901 PRESSAVG: 38747500 7.52168 -14.3648 -54.2768 -14.3648 16.4536 16.817 -54.2768 16.817 7.61138 GPRESSAVG: 38747500 7.58916 -15.1359 -54.9102 -13.4148 17.667 17.781 -54.6295 17.7005 7.65245 TIMING: 38747500 CPU: 471.904, 0.00987968/step Wall: 471.904, 0.00987969/step, 30.8809 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38747500 1934.0686 10505.7478 6922.9371 95.0142 -81470.1924 517.1196 0.0000 0.0000 24609.1797 -36886.1254 312.7367 -61495.3051 -36708.6052 310.8170 248.4492 284.3715 349377.6562 10.5289 10.9695 PRESSURE: 38748000 294.961 147.33 -24.4617 147.33 -88.8985 17.81 -24.4617 17.81 181.864 GPRESSURE: 38748000 153.214 49.4118 74.2278 181.436 75.4262 67.6114 14.6852 57.2896 195.557 PRESSAVG: 38748000 9.40287 56.0831 2.77537 56.0831 -29.7466 -48.5417 2.77537 -48.5417 22.7993 GPRESSAVG: 38748000 9.95285 55.1783 1.54383 57.3117 -29.7861 -48.4412 2.99861 -49.856 23.4237 TIMING: 38748000 CPU: 476.895, 0.00998094/step Wall: 476.895, 0.00998093/step, 31.196 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38748000 1890.7631 10353.2915 6856.5356 95.1627 -81202.4446 478.4223 0.0000 0.0000 24546.3517 -36981.9176 311.9382 -61528.2693 -36805.6262 311.7070 129.3088 141.3990 350442.0757 0.8185 1.1968 LDB: ============= START OF LOAD BALANCING ============== 480.079 LDB: ============== END OF LOAD BALANCING =============== 480.079 LDB: =============== DONE WITH MIGRATION ================ 480.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 480.473 LDB: Largest compute 2528 load 0.042444 is 12.9% of average load 0.329740 LDB: Average compute 0.012445 is 3.8% of average load 0.329740 LDB: TIME 480.476 LOAD: AVG 0.32974 MAX 0.357131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3733.98 MB LDB: TIME 480.478 LOAD: AVG 0.32974 MAX 0.357131 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3733.98 MB LDB: TIME 480.481 LOAD: AVG 0.32974 MAX 0.34925 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3733.98 MB LDB: ============== END OF LOAD BALANCING =============== 480.484 LDB: =============== DONE WITH MIGRATION ================ 480.486 Info: useSync: 1 useProxySync: 0 PRESSURE: 38748500 -24.976 -165.438 -411.998 -165.438 -711.879 -69.2514 -411.998 -69.2514 -732.345 GPRESSURE: 38748500 -18.4948 -137.566 -162.074 -286.445 -690.945 -52.7905 -405.825 -205.968 -740.729 PRESSAVG: 38748500 0.0575661 20.2482 -48.5923 20.2482 -1.17014 95.2746 -48.5923 95.2746 3.895 GPRESSAVG: 38748500 0.331456 19.5926 -46.7145 20.8559 -1.24628 93.3912 -48.7404 97.2871 2.70392 TIMING: 38748500 CPU: 481.861, 0.00993225/step Wall: 481.861, 0.00993225/step, 31.0424 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38748500 1960.1669 10509.1477 6932.3421 97.0733 -81509.9446 554.4624 0.0000 0.0000 24604.5405 -36852.2117 312.6777 -61456.7522 -36669.6689 311.2395 -489.7333 -483.3896 350155.8985 0.9275 0.5964 PRESSURE: 38749000 -494.021 121.485 211.002 121.485 -76.2129 229.605 211.002 229.605 -94.7508 GPRESSURE: 38749000 -449.816 88.2632 195.502 114.085 -51.7785 170.693 216.087 206.914 -119.753 PRESSAVG: 38749000 65.8932 -1.47016 24.4514 -1.47016 16.3962 32.8017 24.4514 32.8017 -23.2993 GPRESSAVG: 38749000 67.5111 -1.87673 23.5462 -0.203826 16.6238 33.0311 24.2919 33.0706 -21.931 TIMING: 38749000 CPU: 486.84, 0.00995931/step Wall: 486.84, 0.00995931/step, 31.1256 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38749000 1941.5217 10377.3314 6903.7483 89.6419 -81615.0294 714.0739 0.0000 0.0000 24436.9804 -37151.7320 310.5483 -61588.7123 -36984.0859 310.4473 -221.6615 -207.1158 350496.8776 19.6634 20.7346 PRESSURE: 38749500 -766.118 -259.938 -1.6189 -259.938 -296.002 11.2092 -1.6189 11.2092 350.652 GPRESSURE: 38749500 -726.407 -190.37 -14.3232 -372.613 -244.215 34.452 21.4978 61.1364 310.498 PRESSAVG: 38749500 8.20583 28.1242 -4.2709 28.1242 0.956503 40.8585 -4.2709 40.8585 14.7323 GPRESSAVG: 38749500 8.03258 28.4744 -2.96669 26.3693 0.253215 40.5471 -3.38947 39.8965 13.4327 TIMING: 38749500 CPU: 491.778, 0.00987503/step Wall: 491.778, 0.00987503/step, 30.8608 hours remaining, 3733.984375 MB of memory in use. ENERGY: 38749500 1941.0496 10405.6140 6848.2938 84.8800 -81232.4042 416.4254 0.0000 0.0000 24354.1142 -37182.0272 309.4953 -61536.1414 -37008.9207 310.1667 -237.1559 -220.0414 351539.3974 7.9649 7.2395 LDB: ============= START OF LOAD BALANCING ============== 495.959 LDB: ============== END OF LOAD BALANCING =============== 495.959 LDB: =============== DONE WITH MIGRATION ================ 495.961 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 496.358 LDB: Largest compute 2466 load 0.040825 is 12.3% of average load 0.332399 LDB: Average compute 0.012424 is 3.7% of average load 0.332399 LDB: TIME 496.361 LOAD: AVG 0.332399 MAX 0.358829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3733.98 MB LDB: TIME 496.364 LOAD: AVG 0.332399 MAX 0.358829 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3733.98 MB LDB: TIME 496.366 LOAD: AVG 0.332399 MAX 0.351923 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3733.98 MB LDB: ============== END OF LOAD BALANCING =============== 496.369 LDB: =============== DONE WITH MIGRATION ================ 496.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 38750000 -26.7975 45.263 165.74 45.263 -59.2172 55.7419 165.74 55.7419 425.871 GPRESSURE: 38750000 -21.9212 49.9463 162.458 -72.9065 131.165 4.68864 50.1288 167.737 295.703 PRESSAVG: 38750000 -55.884 32.4444 25.7275 32.4444 8.93081 42.9949 25.7275 42.9949 -32.805 GPRESSAVG: 38750000 -54.4109 31.9157 26.1836 31.7824 9.64087 42.4171 24.1075 44.6035 -32.8535 TIMING: 38750000 CPU: 496.738, 0.00991991/step Wall: 496.738, 0.00991992/step, 30.9997 hours remaining, 3746.113281 MB of memory 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 1949.7384 10324.3414 6908.5917 84.5786 -81506.2507 679.6106 0.0000 0.0000 24305.7442 -37253.6458 308.8806 -61559.3900 -37076.5151 309.7314 113.2855 134.9821 350159.8188 -26.5861 -25.8745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38750000 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 0.005 seconds, 3746.113 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 38750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38750500 -284.202 -243.295 -11.3801 -243.295 -621.38 33.8006 -11.3801 33.8006 -79.936 GPRESSURE: 38750500 -233.021 -270 -38.1612 -225.872 -600.435 -6.40489 -142.492 -182.518 -76.7539 PRESSAVG: 38750500 -43.226 85.7261 22.332 85.7261 19.3221 22.2987 22.332 22.2987 1.20433 GPRESSAVG: 38750500 -41.3134 85.286 21.2571 86.8039 19.3561 23.2938 22.2827 19.6219 1.99887 TIMING: 38750500 CPU: 501.683, 0.0098911/step Wall: 501.683, 0.0098911/step, 30.9083 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38750500 1904.8585 10449.3210 6932.1991 86.1506 -81284.5888 464.7469 0.0000 0.0000 24347.7732 -37099.5396 309.4147 -61447.3128 -36922.3537 309.8684 -328.5060 -303.4033 350851.6921 -7.5665 -6.6528 PRESSURE: 38751000 -329.923 3.40149 265.559 3.40149 -303.188 -85.4936 265.559 -85.4936 -469.082 GPRESSURE: 38751000 -376.231 23.3029 129.879 78.1307 -139.757 217.707 188.419 -122.243 -531.943 PRESSAVG: 38751000 -54.5818 1.26489 -24.2245 1.26489 7.06023 64.7381 -24.2245 64.7381 3.77419 GPRESSAVG: 38751000 -54.7941 2.43679 -23.1876 0.060677 9.73738 63.3112 -24.6786 66.369 3.58348 TIMING: 38751000 CPU: 506.665, 0.00996431/step Wall: 506.665, 0.00996431/step, 31.1357 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38751000 1937.7996 10572.2901 6873.3071 88.9547 -81091.0154 353.5295 0.0000 0.0000 24477.4558 -36787.6786 311.0627 -61265.1344 -36614.3250 310.4555 -367.3977 -349.3104 351054.2004 -14.5825 -13.8244 LDB: ============= START OF LOAD BALANCING ============== 511.832 LDB: ============== END OF LOAD BALANCING =============== 511.832 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 511.834 LDB: ============= START OF LOAD BALANCING ============== 512.229 LDB: Largest compute 2527 load 0.042239 is 12.8% of average load 0.330831 LDB: Average compute 0.012443 is 3.8% of average load 0.330831 LDB: TIME 512.231 LOAD: AVG 0.330831 MAX 0.362636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 512.234 LOAD: AVG 0.330831 MAX 0.362636 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: TIME 512.238 LOAD: AVG 0.330831 MAX 0.350502 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 512.24 LDB: =============== DONE WITH MIGRATION ================ 512.242 Info: useSync: 1 useProxySync: 0 PRESSURE: 38751500 -199.657 385.225 266.643 385.225 301.492 -532.712 266.643 -532.712 -167.001 GPRESSURE: 38751500 -133.988 373.763 153.941 194.476 269.29 -605.869 245.616 -611.061 -129.667 PRESSAVG: 38751500 -20.4272 47.7858 -53.3131 47.7858 45.0302 22.9503 -53.3131 22.9503 30.8704 GPRESSAVG: 38751500 -17.5975 47.5842 -54.5151 48.9845 43.8389 23.1835 -52.367 21.8682 31.1461 TIMING: 38751500 CPU: 511.621, 0.00991013/step Wall: 511.621, 0.00991013/step, 30.965 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38751500 1936.0333 10452.1607 6897.1708 105.1257 -81349.7670 603.8374 0.0000 0.0000 24431.9509 -36923.4881 310.4844 -61355.4390 -36747.8394 311.3424 -21.7218 1.8784 350153.0258 18.4911 19.1291 PRESSURE: 38752000 49.4379 17.6985 277.39 17.6985 41.7949 180.374 277.39 180.374 586.331 GPRESSURE: 38752000 130.572 200.07 245.885 26.2886 95.2563 153.66 128.322 308.035 557.93 PRESSAVG: 38752000 9.8105 52.2915 -8.07896 52.2915 42.1078 -9.97135 -8.07896 -9.97135 17.3943 GPRESSAVG: 38752000 9.049 54.1158 -7.42079 50.0454 43.368 -9.36229 -7.75929 -10.0525 18.2652 TIMING: 38752000 CPU: 516.573, 0.00990496/step Wall: 516.573, 0.00990496/step, 30.9475 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38752000 1912.4473 10354.0877 6863.9980 81.2442 -81365.7688 540.3672 0.0000 0.0000 24410.9629 -37202.6615 310.2177 -61613.6244 -37022.0739 310.7796 225.8546 261.2527 349685.0481 23.1042 23.5607 PRESSURE: 38752500 240.362 23.8603 435.925 23.8603 631.981 -107.106 435.925 -107.106 25.5208 GPRESSURE: 38752500 301.707 -28.317 313.384 -73.9264 523.426 -230.319 351.156 -119.454 44.903 PRESSAVG: 38752500 -99.917 2.1338 13.4818 2.1338 55.6017 -22.1323 13.4818 -22.1323 -20.995 GPRESSAVG: 38752500 -100.391 0.371067 13.5982 4.28317 56.7328 -22.0268 14.9645 -24.5529 -22.6718 TIMING: 38752500 CPU: 521.522, 0.0098973/step Wall: 521.522, 0.0098973/step, 30.9222 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38752500 1903.1950 10580.3339 6877.4278 107.8906 -81352.1507 570.8618 0.0000 0.0000 24512.2516 -36800.1900 311.5049 -61312.4416 -36613.4817 311.5695 299.2879 290.0119 348927.3841 -21.7701 -22.1101 LDB: ============= START OF LOAD BALANCING ============== 527.687 LDB: ============== END OF LOAD BALANCING =============== 527.687 LDB: =============== DONE WITH MIGRATION ================ 527.689 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 528.081 LDB: Largest compute 2553 load 0.043190 is 13.1% of average load 0.330371 LDB: Average compute 0.012452 is 3.8% of average load 0.330371 LDB: TIME 528.084 LOAD: AVG 0.330371 MAX 0.361661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 528.086 LOAD: AVG 0.330371 MAX 0.361661 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: TIME 528.088 LOAD: AVG 0.330371 MAX 0.349651 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 528.09 LDB: =============== DONE WITH MIGRATION ================ 528.093 Info: useSync: 1 useProxySync: 0 PRESSURE: 38753000 -108.688 -122.021 -348.038 -122.021 6.75235 105.925 -348.038 105.925 -237.66 GPRESSURE: 38753000 -213.239 -136.337 -328.246 -208.35 199.103 27.4984 -270.49 13.6459 -251.667 PRESSAVG: 38753000 -59.1022 14.6924 4.04574 14.6924 75.1254 30.6075 4.04574 30.6075 9.48592 GPRESSAVG: 38753000 -62.1088 16.5731 2.67733 13.3543 74.4784 28.7213 4.49364 31.0203 10.2656 TIMING: 38753000 CPU: 526.498, 0.00995227/step Wall: 526.498, 0.00995227/step, 31.0926 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38753000 1927.3023 10568.5783 6875.4201 85.9349 -81681.2355 487.2713 0.0000 0.0000 24290.0060 -37446.7226 308.6806 -61736.7286 -37279.8768 310.0828 -113.1986 -88.6012 349740.0751 8.5030 7.5451 PRESSURE: 38753500 -344.094 -84.6707 18.2233 -84.6707 -1.28276 -189.23 18.2233 -189.23 -653.328 GPRESSURE: 38753500 -545.597 -246.225 -96.218 -52.1949 171.52 -225.515 -82.5272 -163.382 -545.408 PRESSAVG: 38753500 -70.2704 18.2411 32.827 18.2411 68.9444 11.8587 32.827 11.8587 39.9592 GPRESSAVG: 38753500 -69.1891 18.8732 32.6826 18.7364 68.0393 13.3076 30.7172 12.2582 38.672 TIMING: 38753500 CPU: 531.453, 0.00991092/step Wall: 531.453, 0.00991092/step, 30.962 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38753500 1931.1081 10335.8424 6874.6335 103.5890 -81170.6372 450.2761 0.0000 0.0000 24298.8701 -37176.3180 308.7932 -61475.1880 -36998.2781 309.2504 -332.9019 -306.4950 349982.7154 12.8777 12.5074 PRESSURE: 38754000 -434.477 17.9805 184.577 17.9805 -240.532 -29.7329 184.577 -29.7329 126.486 GPRESSURE: 38754000 -317.406 8.64362 276.606 96.0386 -286.925 -168.414 118.55 25.6582 130.22 PRESSAVG: 38754000 1.88822 21.7305 13.7563 21.7305 43.7009 46.4208 13.7563 46.4208 22.363 GPRESSAVG: 38754000 2.95887 21.791 15.4349 22.415 42.0369 48.836 15.1799 45.2367 22.6035 TIMING: 38754000 CPU: 536.431, 0.00995626/step Wall: 536.431, 0.00995626/step, 31.1023 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38754000 1893.5625 10528.4534 6891.1780 97.8357 -81173.5052 447.2681 0.0000 0.0000 24539.8484 -36775.3591 311.8556 -61315.2075 -36596.6071 311.0844 -182.8413 -158.0370 348892.2682 22.6507 22.5331 PRESSURE: 38754500 -110.324 368.367 239.972 368.367 -341.18 -66.0354 239.972 -66.0354 -183.047 GPRESSURE: 38754500 -144.666 318.704 211.468 240.083 -306.154 -31.6874 392.575 -86.5229 -131.244 PRESSAVG: 38754500 -47.1028 1.81796 57.6687 1.81796 0.82948 21.1941 57.6687 21.1941 2.69226 GPRESSAVG: 38754500 -48.1029 1.186 59.215 0.698288 0.781772 20.5006 57.0981 22.2823 3.08538 TIMING: 38754500 CPU: 541.42, 0.00997665/step Wall: 541.42, 0.00997665/step, 31.1646 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38754500 1913.8434 10566.0974 6907.6587 101.4382 -81303.0940 580.6557 0.0000 0.0000 24424.1908 -36809.2098 310.3858 -61233.4006 -36636.5998 311.9240 -211.5168 -194.0209 349248.7934 -14.5270 -14.7452 LDB: ============= START OF LOAD BALANCING ============== 543.616 LDB: ============== END OF LOAD BALANCING =============== 543.616 LDB: =============== DONE WITH MIGRATION ================ 543.617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 544.015 LDB: Largest compute 100 load 0.042468 is 12.8% of average load 0.331356 LDB: Average compute 0.012447 is 3.8% of average load 0.331356 LDB: TIME 544.018 LOAD: AVG 0.331356 MAX 0.364335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 544.02 LOAD: AVG 0.331356 MAX 0.364335 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: TIME 544.021 LOAD: AVG 0.331356 MAX 0.350681 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 544.024 LDB: =============== DONE WITH MIGRATION ================ 544.026 Info: useSync: 1 useProxySync: 0 PRESSURE: 38755000 -431.898 253.628 282.67 253.628 -544.744 137.226 282.67 137.226 111.788 GPRESSURE: 38755000 -356.751 246.619 331.96 149.607 -392.025 79.4634 98.3838 134.79 -32.6855 PRESSAVG: 38755000 -13.8537 41.2217 55.0591 41.2217 -33.8908 1.3268 55.0591 1.3268 14.2006 GPRESSAVG: 38755000 -13.6962 41.0654 55.4195 40.694 -34.5968 2.68904 53.602 3.46916 13.4796 TIMING: 38755000 CPU: 546.404, 0.00996844/step Wall: 546.404, 0.00996844/step, 31.1375 hours remaining, 3746.113281 MB of memory 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 1908.9848 10588.7417 6870.3133 94.4026 -81158.6341 416.7917 0.0000 0.0000 24232.4630 -37046.9371 307.9493 -61279.4001 -36881.0326 310.9227 -288.2846 -260.4872 350296.4444 -11.1813 -11.6045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38755000 WRITING COORDINATES TO DCD FILE AT STEP 38755000 WRITING COORDINATES TO RESTART FILE AT STEP 38755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38755500 95.382 -463.005 -25.0209 -463.005 -723.747 171.944 -25.0209 171.944 440.884 GPRESSURE: 38755500 -58.6119 -412.063 -142.505 -343.08 -549.347 141.476 2.36583 274.261 417.885 PRESSAVG: 38755500 -44.9704 47.2429 70.3931 47.2429 34.6617 -27.1651 70.3931 -27.1651 14.8854 GPRESSAVG: 38755500 -45.3266 46.8975 70.8774 46.2871 35.7495 -27.3979 71.7021 -27.1781 16.0236 TIMING: 38755500 CPU: 551.394, 0.00997982/step Wall: 551.394, 0.00997982/step, 31.1717 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38755500 1902.8783 10619.1185 6903.9866 94.8380 -81399.9312 664.1387 0.0000 0.0000 24451.4745 -36763.4966 310.7325 -61214.9711 -36595.3666 310.9711 -62.4937 -63.3577 349377.9264 1.5255 2.1488 PRESSURE: 38756000 489.703 72.9869 -354.15 72.9869 160.789 297.421 -354.15 297.421 787.031 GPRESSURE: 38756000 346.523 66.5247 -173.9 101.339 176.649 326.471 -202.22 358.312 948.222 PRESSAVG: 38756000 23.7331 -70.8141 -24.0439 -70.8141 -26.257 73.2428 -24.0439 73.2428 3.48125 GPRESSAVG: 38756000 24.2151 -69.9444 -25.3408 -74.1696 -27.3922 73.5495 -25.6841 71.5199 4.3768 TIMING: 38756000 CPU: 556.353, 0.00991898/step Wall: 556.353, 0.00991898/step, 30.9803 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38756000 1888.7992 10387.4861 6886.5984 98.1790 -81759.2332 727.3094 0.0000 0.0000 24453.1456 -37317.7155 310.7538 -61770.8611 -37139.0933 310.9896 479.1742 490.4647 347416.1785 0.3191 0.3999 LDB: ============= START OF LOAD BALANCING ============== 559.544 LDB: ============== END OF LOAD BALANCING =============== 559.544 LDB: =============== DONE WITH MIGRATION ================ 559.545 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 559.947 LDB: Largest compute 2465 load 0.040032 is 12.0% of average load 0.332535 LDB: Average compute 0.012460 is 3.7% of average load 0.332535 LDB: TIME 559.95 LOAD: AVG 0.332535 MAX 0.35854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 559.952 LOAD: AVG 0.332535 MAX 0.35854 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: TIME 559.954 LOAD: AVG 0.332535 MAX 0.352048 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 559.957 LDB: =============== DONE WITH MIGRATION ================ 559.959 Info: useSync: 1 useProxySync: 0 PRESSURE: 38756500 -313.12 -182.933 -147.033 -182.933 -344.107 188.052 -147.033 188.052 -166.685 GPRESSURE: 38756500 -134.827 -113.244 -79.4182 -74.339 -346.446 145.601 -107.816 271.922 -218.939 PRESSAVG: 38756500 2.48155 10.1994 46.4642 10.1994 -6.55228 -1.87744 46.4642 -1.87744 -18.3696 GPRESSAVG: 38756500 1.15994 10.4408 47.0128 13.9095 -7.11876 -1.7822 45.5403 -2.48687 -17.6962 TIMING: 38756500 CPU: 561.384, 0.0100612/step Wall: 561.384, 0.0100612/step, 31.423 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38756500 1950.8592 10401.6069 6866.6273 113.1145 -81364.7816 420.6472 0.0000 0.0000 24407.2097 -37204.7169 310.1700 -61611.9266 -37020.1247 310.3460 -274.6376 -233.4037 349403.9717 -7.4801 -7.8850 PRESSURE: 38757000 384.025 28.5572 -139.534 28.5572 428.108 -71.8779 -139.534 -71.8779 203.99 GPRESSURE: 38757000 192.368 50.9771 -146.387 24.8196 494.782 -177.677 -76.5565 50.5288 427.833 PRESSAVG: 38757000 -1.91967 57.8372 25.2577 57.8372 15.2406 -34.6897 25.2577 -34.6897 20.0382 GPRESSAVG: 38757000 -2.58476 56.8192 22.6343 56.0378 15.1448 -33.1691 26.2722 -35.4843 21.821 TIMING: 38757000 CPU: 566.375, 0.00998129/step Wall: 566.375, 0.00998129/step, 31.1721 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38757000 1866.3216 10442.8142 6898.7873 88.2083 -81667.2244 753.3142 0.0000 0.0000 24383.9896 -37233.7893 309.8749 -61617.7789 -37061.5309 310.6200 338.7076 371.6608 348683.1942 11.1197 11.4603 PRESSURE: 38757500 -385.45 -252.861 -143.775 -252.861 -105.18 413.402 -143.775 413.402 -392.608 GPRESSURE: 38757500 -282.78 -120.009 -109.772 -241.249 -147.4 324.541 33.5924 279.129 -324.498 PRESSAVG: 38757500 -22.8328 19.4302 -31.2204 19.4302 -1.26993 9.90035 -31.2204 9.90035 -61.7163 GPRESSAVG: 38757500 -22.1926 18.3985 -31.2922 19.9345 -1.78114 9.9669 -30.8986 10.1875 -62.0723 TIMING: 38757500 CPU: 571.412, 0.0100755/step Wall: 571.412, 0.0100755/step, 31.4651 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38757500 1882.9892 10330.6918 6901.2080 85.4864 -81254.2909 444.1242 0.0000 0.0000 24454.8362 -37154.9552 310.7752 -61609.7914 -36980.5973 309.3527 -294.4127 -251.5592 349680.3666 -28.6063 -28.6820 LDB: ============= START OF LOAD BALANCING ============== 575.632 LDB: ============== END OF LOAD BALANCING =============== 575.632 LDB: =============== DONE WITH MIGRATION ================ 575.633 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 576.035 LDB: Largest compute 2465 load 0.041816 is 12.6% of average load 0.331617 LDB: Average compute 0.012468 is 3.8% of average load 0.331617 LDB: TIME 576.038 LOAD: AVG 0.331617 MAX 0.361262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 576.04 LOAD: AVG 0.331617 MAX 0.361262 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: TIME 576.042 LOAD: AVG 0.331617 MAX 0.351229 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 576.045 LDB: =============== DONE WITH MIGRATION ================ 576.047 Info: useSync: 1 useProxySync: 0 PRESSURE: 38758000 -184.732 -98.9177 -57.6113 -98.9177 181.557 101.162 -57.6113 101.162 -401.923 GPRESSURE: 38758000 -129.13 19.7176 159.978 -37.7894 239.124 23.4868 -102.941 125.118 -366.56 PRESSAVG: 38758000 -55.8917 19.6108 -47.4319 19.6108 75.4913 46.667 -47.4319 46.667 -22.1848 GPRESSAVG: 38758000 -55.7527 19.5831 -48.5046 18.8263 73.8551 48.562 -46.108 47.2013 -22.713 TIMING: 38758000 CPU: 576.427, 0.0100301/step Wall: 576.427, 0.0100301/step, 31.3217 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38758000 1883.0287 10452.9448 6918.0244 84.1517 -81409.7462 595.6153 0.0000 0.0000 24441.4333 -37034.5480 310.6049 -61475.9813 -36858.1575 310.5544 -135.0326 -85.5219 348854.0723 -0.8617 -1.5369 PRESSURE: 38758500 -555.376 -80.7709 -113.267 -80.7709 335.619 -19.9172 -113.267 -19.9172 169.309 GPRESSURE: 38758500 -368.094 -67.2616 -135.761 -98.0138 255.961 -229.768 -54.9614 -33.6399 118.506 PRESSAVG: 38758500 -44.1014 9.62867 0.0586505 9.62867 26.6831 56.2751 0.0586506 56.2751 12.679 GPRESSAVG: 38758500 -43.3074 9.52838 0.470327 9.56971 26.123 56.284 -1.39973 56.8307 12.8195 TIMING: 38758500 CPU: 581.336, 0.00981734/step Wall: 581.336, 0.00981734/step, 30.656 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38758500 1918.9009 10450.7253 6923.3507 86.5835 -81273.2167 491.8390 0.0000 0.0000 24368.6798 -37033.1374 309.6804 -61401.8172 -36860.6130 309.7746 -16.8160 2.1245 349886.7320 -1.5798 -1.4550 PRESSURE: 38759000 12.9009 235.766 -337.681 235.766 -660.292 -125.128 -337.681 -125.128 -410.742 GPRESSURE: 38759000 86.7636 -4.38294 -289.319 345.896 -630.222 -101.174 -226.38 -244.4 -445.424 PRESSAVG: 38759000 -41.1471 47.9983 6.434 47.9983 29.0803 -8.94766 6.434 -8.94766 -10.5481 GPRESSAVG: 38759000 -41.4595 48.0369 9.19329 50.2279 29.8957 -7.66057 5.2104 -12.5953 -11.7837 TIMING: 38759000 CPU: 586.256, 0.00983956/step Wall: 586.256, 0.00983956/step, 30.724 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38759000 1905.6085 10522.0603 6862.6277 90.8789 -81557.7926 565.9506 0.0000 0.0000 24358.3856 -37252.2810 309.5495 -61610.6666 -37079.6949 310.2167 -352.7109 -329.6273 349980.4212 -7.5383 -7.7825 LDB: ============= START OF LOAD BALANCING ============== 591.4 LDB: ============== END OF LOAD BALANCING =============== 591.4 LDB: =============== DONE WITH MIGRATION ================ 591.401 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 591.797 LDB: Largest compute 100 load 0.041188 is 12.4% of average load 0.332649 LDB: Average compute 0.012464 is 3.7% of average load 0.332649 LDB: TIME 591.8 LOAD: AVG 0.332649 MAX 0.358904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 591.802 LOAD: AVG 0.332649 MAX 0.358904 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3746.11 MB LDB: TIME 591.803 LOAD: AVG 0.332649 MAX 0.351473 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 591.806 LDB: =============== DONE WITH MIGRATION ================ 591.809 Info: useSync: 1 useProxySync: 0 PRESSURE: 38759500 -209.178 222.019 -13.7115 222.019 -268.994 134.01 -13.7115 134.01 -419.634 GPRESSURE: 38759500 -154.755 133.983 139.209 60.0913 -265.416 117.661 -113.709 105.605 -417.083 PRESSAVG: 38759500 -10.2764 1.65595 -21.9599 1.65595 30.3793 28.7649 -21.9599 28.7649 -11.2051 GPRESSAVG: 38759500 -9.84033 1.60919 -22.2408 0.132362 30.8836 28.4271 -19.7871 28.0944 -12.1812 TIMING: 38759500 CPU: 591.205, 0.00989866/step Wall: 591.205, 0.00989866/step, 30.9072 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38759500 1978.0636 10377.1333 6920.9743 87.0890 -81461.9418 429.5047 0.0000 0.0000 24384.3557 -37284.8212 309.8796 -61669.1769 -37115.2833 309.5392 -299.2690 -279.0848 348845.0639 2.9659 2.9540 PRESSURE: 38760000 -49.301 -49.1928 -305.989 -49.1928 -389.19 84.202 -305.989 84.202 47.2145 GPRESSURE: 38760000 -36.4718 -352.844 -228.522 39.6025 -470.066 100.144 -234.454 189.511 129.423 PRESSAVG: 38760000 -45.5947 6.90097 -10.587 6.90097 14.4504 -6.61602 -10.587 -6.61602 1.62446 GPRESSAVG: 38760000 -45.212 6.98599 -10.8555 7.58269 12.3645 -6.49518 -12.4177 -6.91113 2.31595 TIMING: 38760000 CPU: 596.144, 0.00987786/step Wall: 596.144, 0.00987786/step, 30.8409 hours remaining, 3746.113281 MB of memory 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 1912.7908 10424.7661 6898.1262 93.8253 -81350.0297 328.0270 0.0000 0.0000 24431.9194 -37260.5749 310.4840 -61692.4943 -37079.9551 310.3266 -130.4254 -125.7051 348482.8358 -9.8399 -10.1772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38760000 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: 38760500 -73.373 134.224 -59.5369 134.224 -64.5873 124.228 -59.5369 124.228 -613.481 GPRESSURE: 38760500 -88.4804 140.743 -236.706 168.076 -105.676 113.314 -118.765 -72.2731 -444.439 PRESSAVG: 38760500 -22.4837 20.892 16.1644 20.892 34.7243 7.18615 16.1644 7.18615 6.1121 GPRESSAVG: 38760500 -19.9342 21.0479 17.4422 19.7757 35.5621 7.9396 17.2584 3.94233 7.22158 TIMING: 38760500 CPU: 601.126, 0.00996284/step Wall: 601.126, 0.00996284/step, 31.1048 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38760500 1915.6343 10536.9302 6913.1577 83.2531 -81407.3578 452.0084 0.0000 0.0000 24476.2040 -37030.1700 311.0468 -61506.3740 -36853.4985 310.1672 -250.4806 -212.8654 349434.0780 6.1176 7.6165 LDB: ============= START OF LOAD BALANCING ============== 607.271 LDB: ============== END OF LOAD BALANCING =============== 607.271 LDB: =============== DONE WITH MIGRATION ================ 607.272 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 607.675 LDB: Largest compute 107 load 0.042653 is 12.9% of average load 0.330976 LDB: Average compute 0.012420 is 3.8% of average load 0.330976 LDB: TIME 607.678 LOAD: AVG 0.330976 MAX 0.357648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 607.68 LOAD: AVG 0.330976 MAX 0.357648 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: TIME 607.684 LOAD: AVG 0.330976 MAX 0.35067 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 607.686 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 607.69 PRESSURE: 38761000 -366.113 -261.787 168.644 -261.787 225.264 189.571 168.644 189.571 246.093 GPRESSURE: 38761000 -420.144 -246.484 112.287 -395.175 317.744 244.017 213.675 120.29 300.239 PRESSAVG: 38761000 -31.0442 -33.8539 11.5308 -33.8539 -4.59757 -16.7819 11.5308 -16.7819 6.66315 GPRESSAVG: 38761000 -30.4436 -34.1487 10.1321 -34.6493 -4.03753 -14.6373 12.9936 -16.5801 6.88016 TIMING: 38761000 CPU: 606.091, 0.00993113/step Wall: 606.091, 0.00993113/step, 31.0044 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38761000 1901.9205 10530.8484 6817.6224 80.1058 -81032.3065 505.3970 0.0000 0.0000 24316.6890 -36879.7234 309.0196 -61196.4125 -36705.2820 311.1046 35.0815 65.9462 350775.9457 -9.6595 -9.2003 PRESSURE: 38761500 -223.561 -25.7194 168.208 -25.7194 83.5328 148.795 168.208 148.795 24.5238 GPRESSURE: 38761500 -205.611 -198.023 165.827 -17.9611 161.024 209.251 -11.1806 223.693 9.35396 PRESSAVG: 38761500 15.8491 -34.2559 2.54551 -34.2559 -36.6655 7.62917 2.54551 7.62917 0.434637 GPRESSAVG: 38761500 15.4525 -32.7868 2.97603 -34.9213 -33.8744 7.08845 0.829593 7.73471 0.914545 TIMING: 38761500 CPU: 611.029, 0.00987514/step Wall: 611.029, 0.00987514/step, 30.8283 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38761500 1867.9308 10449.2449 6885.1676 98.2071 -81168.3412 605.2668 0.0000 0.0000 24389.2836 -36873.2404 309.9422 -61262.5240 -36701.4316 309.8687 -38.5014 -11.7444 351274.7751 -6.7939 -5.8358 PRESSURE: 38762000 146.244 74.1116 -155.642 74.1116 20.7137 98.1638 -155.642 98.1638 -38.3857 GPRESSURE: 38762000 170.286 -189.84 -198.663 191.951 34.179 125.554 -134.787 139.49 -30.9103 PRESSAVG: 38762000 32.928 -8.62027 -42.5503 -8.62027 -3.54543 -77.7237 -42.5503 -77.7237 2.21337 GPRESSAVG: 38762000 33.22 -6.45336 -40.8983 -9.76094 -2.76661 -77.6795 -42.0748 -76.7039 1.69437 TIMING: 38762000 CPU: 615.972, 0.00988692/step Wall: 615.972, 0.00988692/step, 30.8637 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38762000 1900.8956 10367.6541 6938.7338 93.4647 -81223.7458 474.9446 0.0000 0.0000 24532.2691 -36915.7839 311.7593 -61448.0530 -36733.2637 310.5364 42.8575 57.8517 349590.2180 10.5320 10.7159 PRESSURE: 38762500 -43.2699 -79.3908 4.33557 -79.3908 132.92 -13.1834 4.33557 -13.1834 156.112 GPRESSURE: 38762500 72.9259 89.1529 32.5813 107.339 64.1636 -70.9803 -77.9309 -63.2153 157.395 PRESSAVG: 38762500 62.26 -52.5941 19.2667 -52.5941 -31.8661 55.6433 19.2667 55.6433 35.0513 GPRESSAVG: 38762500 62.3532 -52.5842 20.7255 -51.9893 -31.1154 54.9041 18.8123 55.9497 34.9015 TIMING: 38762500 CPU: 620.919, 0.00989434/step Wall: 620.919, 0.00989433/step, 30.8854 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38762500 1875.3638 10654.0014 6911.1173 76.9795 -81397.7177 528.2866 0.0000 0.0000 24405.7226 -36946.2464 310.1511 -61351.9690 -36769.9553 311.9983 81.9206 98.1614 350901.2788 21.8151 22.0465 LDB: ============= START OF LOAD BALANCING ============== 623.11 LDB: ============== END OF LOAD BALANCING =============== 623.11 LDB: =============== DONE WITH MIGRATION ================ 623.112 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 623.503 LDB: Largest compute 2465 load 0.042835 is 13.0% of average load 0.329921 LDB: Average compute 0.012447 is 3.8% of average load 0.329921 LDB: TIME 623.506 LOAD: AVG 0.329921 MAX 0.355846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 623.508 LOAD: AVG 0.329921 MAX 0.355846 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: TIME 623.511 LOAD: AVG 0.329921 MAX 0.34918 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 623.514 LDB: =============== DONE WITH MIGRATION ================ 623.516 Info: useSync: 1 useProxySync: 0 PRESSURE: 38763000 54.5774 -431.448 246.336 -431.448 46.0161 -125.455 246.336 -125.455 -631.515 GPRESSURE: 38763000 -71.0281 -219.442 169.093 -529.138 94.9052 -22.1471 77.2421 13.963 -473.244 PRESSAVG: 38763000 -27.1145 22.8858 25.3782 22.8858 26.7166 30.1786 25.3782 30.1786 -12.7452 GPRESSAVG: 38763000 -26.8758 23.0135 24.2934 22.7851 25.7408 31.1927 23.4734 28.2285 -12.4084 TIMING: 38763000 CPU: 625.838, 0.00983841/step Wall: 625.838, 0.00983842/step, 30.7095 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38763000 1951.7031 10368.5507 6885.6354 87.7853 -81138.0407 481.3076 0.0000 0.0000 24397.0787 -36965.9800 310.0413 -61363.0588 -36787.2979 310.9697 -176.9738 -149.7891 350168.2054 -4.3810 -4.5145 PRESSURE: 38763500 256.623 155.997 -109.382 155.997 -220.499 382.764 -109.382 382.764 -587.633 GPRESSURE: 38763500 316.04 41.4704 -45.2807 220.26 -221.321 291.558 -56.3508 198.818 -560.961 PRESSAVG: 38763500 -34.3125 32.7235 6.88848 32.7235 5.49661 36.4232 6.88848 36.4232 4.63492 GPRESSAVG: 38763500 -34.3369 33.5391 7.15209 32.4059 3.61778 35.2681 9.27953 35.193 3.57006 TIMING: 38763500 CPU: 630.761, 0.00984595/step Wall: 630.761, 0.00984595/step, 30.7317 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38763500 1877.8308 10436.4483 6861.9988 88.3223 -81092.4705 447.1961 0.0000 0.0000 24457.9849 -36922.6892 310.8153 -61380.6741 -36738.8468 310.6607 -183.8364 -155.4138 350679.2676 -8.0603 -9.0497 PRESSURE: 38764000 247.093 8.06941 -312.412 8.06941 233.256 178.224 -312.412 178.224 -396.13 GPRESSURE: 38764000 242.574 -21.3852 -434.064 -252.704 323.189 85.7553 -220.345 176.673 -356.652 PRESSAVG: 38764000 9.2957 -11.8865 7.40716 -11.8865 4.6451 -61.2028 7.40716 -61.2028 -35.544 GPRESSAVG: 38764000 8.37404 -12.767 8.94031 -10.555 4.3798 -60.3648 8.69807 -63.7719 -35.594 TIMING: 38764000 CPU: 635.686, 0.00984856/step Wall: 635.686, 0.00984856/step, 30.7385 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38764000 1943.8600 10568.7684 6927.8700 88.0264 -81267.9699 536.7819 0.0000 0.0000 24553.9321 -36648.7310 312.0346 -61202.6632 -36463.8353 312.2744 28.0732 69.7033 350216.7229 -7.2011 -7.6134 LDB: ============= START OF LOAD BALANCING ============== 638.858 LDB: ============== END OF LOAD BALANCING =============== 638.858 LDB: =============== DONE WITH MIGRATION ================ 638.859 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 639.255 LDB: Largest compute 91 load 0.043471 is 13.1% of average load 0.332460 LDB: Average compute 0.012479 is 3.8% of average load 0.332460 LDB: TIME 639.258 LOAD: AVG 0.33246 MAX 0.364827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 639.26 LOAD: AVG 0.33246 MAX 0.364827 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: TIME 639.262 LOAD: AVG 0.33246 MAX 0.351652 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 639.264 LDB: =============== DONE WITH MIGRATION ================ 639.266 Info: useSync: 1 useProxySync: 0 PRESSURE: 38764500 -452.647 -117.968 10.3105 -117.968 -96.9819 95.9631 10.3105 95.9631 128.087 GPRESSURE: 38764500 -369.724 -175.204 8.57802 22.976 -124.061 18.6486 63.2484 215.585 211.445 PRESSAVG: 38764500 16.9308 11.1905 -21.9567 11.1905 35.4919 5.6196 -21.9567 5.6196 -6.76206 GPRESSAVG: 38764500 19.4942 11.4101 -20.818 9.07876 35.0175 4.34711 -22.4334 8.11318 -7.56555 TIMING: 38764500 CPU: 640.643, 0.00991414/step Wall: 640.643, 0.00991414/step, 30.9418 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38764500 1881.5926 10470.3966 6911.2655 90.3236 -81337.0879 544.0049 0.0000 0.0000 24360.2977 -37079.2069 309.5738 -61439.5046 -36901.5221 311.1654 -140.5140 -94.1135 350019.4599 15.2202 15.6487 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 221.578 -3.31727 26.0423 -3.31727 -483.14 -37.7498 26.0423 -37.7498 213.542 GPRESSURE: 38765000 199.49 25.6096 -40.0753 49.2982 -459.275 79.209 157.158 15.9054 257.923 PRESSAVG: 38765000 -54.6941 -3.40823 33.9133 -3.40823 5.61232 -87.5033 33.9133 -87.5033 12.5115 GPRESSAVG: 38765000 -54.4121 -3.76414 34.3721 -3.21092 6.76848 -86.3107 36.5289 -89.3167 12.4117 TIMING: 38765000 CPU: 645.63, 0.00997509/step Wall: 645.63, 0.00997509/step, 31.1306 hours remaining, 3746.113281 MB of memory 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 1932.4750 10557.2946 6816.6106 94.5383 -81463.3546 399.8415 0.0000 0.0000 24370.5354 -37292.0592 309.7039 -61662.5946 -37110.3877 310.6154 -16.0065 -0.6209 348456.7690 -12.1901 -11.7440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38765000 PRESSURE: 38765500 -107.097 -271.453 -85.9549 -271.453 -294.439 -45.963 -85.9549 -45.963 -246.601 GPRESSURE: 38765500 -43.8543 -139.929 -53.5061 -140.845 -323.821 -88.1221 -159.144 -2.69463 -226.797 PRESSAVG: 38765500 14.1636 50.3059 64.7486 50.3059 40.9914 -18.7645 64.7486 -18.7645 -11.5244 GPRESSAVG: 38765500 13.1952 50.086 66.6159 48.1798 42.1623 -20.1003 65.5066 -19.7422 -12.174 TIMING: 38765500 CPU: 650.567, 0.00987234/step Wall: 650.567, 0.00987234/step, 30.8085 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38765500 1903.0825 10481.6752 6872.3488 81.3080 -81529.7895 459.1009 0.0000 0.0000 24412.5831 -37319.6911 310.2383 -61732.2741 -37137.1884 309.4055 -216.0459 -198.1575 349914.1935 14.5435 14.3945 LDB: ============= START OF LOAD BALANCING ============== 654.758 LDB: ============== END OF LOAD BALANCING =============== 654.758 LDB: =============== DONE WITH MIGRATION ================ 654.759 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 655.161 LDB: Largest compute 78 load 0.042858 is 13.0% of average load 0.330778 LDB: Average compute 0.012428 is 3.8% of average load 0.330778 LDB: TIME 655.165 LOAD: AVG 0.330778 MAX 0.36633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 655.166 LOAD: AVG 0.330778 MAX 0.36633 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: TIME 655.171 LOAD: AVG 0.330778 MAX 0.349625 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 655.173 LDB: =============== DONE WITH MIGRATION ================ 655.175 Info: useSync: 1 useProxySync: 0 PRESSURE: 38766000 -411.856 -63.8202 263.736 -63.8202 -5.36703 187.033 263.736 187.033 336.541 GPRESSURE: 38766000 -342.077 -126.862 134.825 -107.521 4.16843 105.935 186.826 49.5102 284.339 PRESSAVG: 38766000 -39.2401 -3.57757 87.7037 -3.57757 8.45597 -2.43182 87.7037 -2.43182 -0.663103 GPRESSAVG: 38766000 -40.9518 -4.18776 88.7313 -2.75419 7.98153 -2.61341 86.8358 -3.86764 -0.14457 TIMING: 38766000 CPU: 655.549, 0.00996401/step Wall: 655.549, 0.00996401/step, 31.0933 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38766000 1898.0398 10425.2877 6881.6421 86.7548 -81211.9665 457.9567 0.0000 0.0000 24083.0420 -37379.2435 306.0504 -61462.2855 -37211.0946 309.6030 -26.8940 -17.8566 348427.4717 -10.4824 -11.0383 PRESSURE: 38766500 465.144 106.141 253.038 106.141 341.696 -88.675 253.038 -88.675 216.821 GPRESSURE: 38766500 473.518 51.2786 273.98 -106.252 345.533 96.1653 86.7812 -61.968 282.978 PRESSAVG: 38766500 77.2694 -9.01839 78.9761 -9.01839 -62.635 -11.4998 78.9761 -11.4998 -11.254 GPRESSAVG: 38766500 78.6409 -8.53878 76.9968 -9.13693 -64.0346 -12.9821 78.2398 -13.6857 -12.12 TIMING: 38766500 CPU: 660.485, 0.00987193/step Wall: 660.485, 0.00987193/step, 30.8045 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38766500 1894.0563 10323.7136 6897.6069 103.5306 -81433.0110 636.0893 0.0000 0.0000 24437.7465 -37140.2678 310.5581 -61578.0143 -36952.1285 310.0946 341.2204 367.3430 349678.5540 1.1268 0.8287 PRESSURE: 38767000 -46.8127 90.4607 -335.451 90.4607 290.337 -125.276 -335.451 -125.276 -433.237 GPRESSURE: 38767000 -48.3801 84.793 -376.977 3.36431 228.486 -191.206 -34.0871 -137.152 -351.393 PRESSAVG: 38767000 -76.7056 11.5468 24.5927 11.5468 77.9712 -7.36422 24.5927 -7.36422 -33.7216 GPRESSAVG: 38767000 -74.6736 11.4793 24.5486 15.2971 78.86 -8.16971 22.8118 -4.23127 -32.7879 TIMING: 38767000 CPU: 665.43, 0.00989107/step Wall: 665.43, 0.00989107/step, 30.8629 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38767000 1892.4864 10416.7156 6892.5034 91.9639 -81222.4470 404.5066 0.0000 0.0000 24461.4082 -37062.8630 310.8588 -61524.2713 -36888.5177 310.3685 -63.2375 -57.0958 349188.5961 -10.8187 -9.5338 LDB: ============= START OF LOAD BALANCING ============== 670.57 LDB: ============== END OF LOAD BALANCING =============== 670.571 LDB: =============== DONE WITH MIGRATION ================ 670.573 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 670.971 LDB: Largest compute 2465 load 0.043507 is 13.1% of average load 0.331859 LDB: Average compute 0.012453 is 3.8% of average load 0.331859 LDB: TIME 670.974 LOAD: AVG 0.331859 MAX 0.359023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 670.977 LOAD: AVG 0.331859 MAX 0.359023 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: TIME 670.979 LOAD: AVG 0.331859 MAX 0.351429 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 670.981 LDB: =============== DONE WITH MIGRATION ================ 670.984 Info: useSync: 1 useProxySync: 0 PRESSURE: 38767500 357.738 -205.869 250.363 -205.869 -241.414 17.9233 250.363 17.9233 13.3217 GPRESSURE: 38767500 257.383 -221.334 211.263 -271.294 -71.9874 -1.83818 245.123 -45.2677 -49.3769 PRESSAVG: 38767500 -71.6911 29.0083 24.7245 29.0083 92.0483 -52.2771 24.7245 -52.2771 -16.5751 GPRESSAVG: 38767500 -71.7533 31.0286 25.401 25.4289 92.9821 -51.904 25.2742 -53.5297 -16.0011 TIMING: 38767500 CPU: 670.36, 0.00985996/step Wall: 670.36, 0.00985996/step, 30.7645 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38767500 1913.9977 10347.6890 6857.6386 79.3304 -81378.7218 633.4600 0.0000 0.0000 24458.1395 -37088.4665 310.8172 -61546.6061 -36912.6189 310.0267 43.2153 45.3395 351196.3398 1.2607 1.7426 PRESSURE: 38768000 84.0872 -195.17 20.9067 -195.17 447.266 -179.95 20.9067 -179.95 -182.53 GPRESSURE: 38768000 65.8035 -278.55 52.8154 -268.68 393.891 -316.942 -9.224 -39.9536 -77.8132 PRESSAVG: 38768000 -66.3711 -13.8995 -10.8227 -13.8995 46.1328 47.733 -10.8227 47.733 2.82072 GPRESSAVG: 38768000 -64.5351 -14.0078 -9.99924 -12.3972 45.5733 46.7813 -12.2174 46.0379 2.08357 TIMING: 38768000 CPU: 675.266, 0.00981227/step Wall: 675.266, 0.00981227/step, 30.6143 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38768000 1961.4773 10388.4676 6830.1762 98.4585 -81269.8306 307.7988 0.0000 0.0000 24381.3802 -37302.0719 309.8418 -61683.4521 -37127.5274 309.4577 116.2747 127.2939 348948.3554 -5.8058 -5.6261 PRESSURE: 38768500 240.623 292.945 71.3232 292.945 32.9262 -247.441 71.3232 -247.441 -42.1197 GPRESSURE: 38768500 375.584 232 -32.8473 205.986 -147.454 -311.382 119.444 -195.006 -16.9728 PRESSAVG: 38768500 -5.5131 -22.7586 -26.4962 -22.7586 22.7842 39.4679 -26.4962 39.4679 -15.3118 GPRESSAVG: 38768500 -4.69735 -22.2614 -28.2684 -22.1817 22.754 40.4406 -25.2931 41.323 -13.1382 TIMING: 38768500 CPU: 680.183, 0.0098342/step Wall: 680.183, 0.0098342/step, 30.6813 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38768500 1895.8046 10409.3447 6894.4186 85.8696 -81513.0827 630.4409 0.0000 0.0000 24422.1794 -37175.0249 310.3602 -61597.2044 -37001.2385 310.6466 77.1431 70.3858 349026.7010 0.6531 1.6395 LDB: ============= START OF LOAD BALANCING ============== 686.292 LDB: ============== END OF LOAD BALANCING =============== 686.292 LDB: =============== DONE WITH MIGRATION ================ 686.293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 686.69 LDB: Largest compute 107 load 0.042381 is 12.7% of average load 0.332492 LDB: Average compute 0.012468 is 3.7% of average load 0.332492 LDB: TIME 686.693 LOAD: AVG 0.332492 MAX 0.368456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3746.11 MB LDB: TIME 686.696 LOAD: AVG 0.332492 MAX 0.368456 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: TIME 686.697 LOAD: AVG 0.332492 MAX 0.351878 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3746.11 MB LDB: ============== END OF LOAD BALANCING =============== 686.7 LDB: =============== DONE WITH MIGRATION ================ 686.702 Info: useSync: 1 useProxySync: 0 PRESSURE: 38769000 3.32006 -72.3395 494.449 -72.3395 720.406 170.603 494.449 170.603 -90.1039 GPRESSURE: 38769000 166.949 -214.882 525.161 -16.9818 619.659 98.2242 383.975 76.5547 -11.115 PRESSAVG: 38769000 -23.6394 13.5369 13.8454 13.5369 -12.9393 72.3087 13.8454 72.3087 15.2609 GPRESSAVG: 38769000 -23.1879 12.7549 13.2906 11.7061 -14.149 72.9833 14.7348 74.5384 14.3197 TIMING: 38769000 CPU: 685.103, 0.00983876/step Wall: 685.103, 0.00983876/step, 30.6942 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38769000 1854.3342 10414.4245 6899.9641 92.5590 -81418.9506 527.8867 0.0000 0.0000 24445.7184 -37184.0637 310.6594 -61629.7821 -37008.9649 310.2886 211.2074 258.4976 349477.9481 -7.1059 -7.6724 PRESSURE: 38769500 -215.901 105.746 367.568 105.746 343.796 239.695 367.568 239.695 -89.0643 GPRESSURE: 38769500 -165.599 32.2409 361.542 237.573 303.961 153.963 298.347 403.45 1.65918 PRESSAVG: 38769500 8.91081 37.6085 10.0471 37.6085 0.734742 -20.2446 10.0471 -20.2446 13.913 GPRESSAVG: 38769500 7.00266 39.149 9.10977 37.9001 1.70122 -18.3984 10.0274 -21.8532 14.437 TIMING: 38769500 CPU: 690.069, 0.0099323/step Wall: 690.069, 0.0099323/step, 30.9846 hours remaining, 3746.113281 MB of memory in use. ENERGY: 38769500 1859.9811 10408.7774 6886.0352 87.0009 -81322.4369 558.5371 0.0000 0.0000 24381.3990 -37140.7063 309.8420 -61522.1052 -36961.1045 310.2382 12.9436 46.6735 348776.5831 7.8528 7.7136 PRESSURE: 38770000 300.989 -287.581 8.70613 -287.581 23.3824 232.714 8.70613 232.714 428.568 GPRESSURE: 38770000 310.561 -412.828 -54.3219 -304.847 51.1113 384.565 -179.299 58.5123 506.401 PRESSAVG: 38770000 -39.441 9.69833 7.92334 9.69833 -23.8037 -6.46223 7.92334 -6.46223 3.26021 GPRESSAVG: 38770000 -38.4845 6.95162 7.67279 10.4289 -22.6322 -4.37874 7.45647 -6.09939 2.40481 TIMING: 38770000 CPU: 695.002, 0.00986618/step Wall: 695.002, 0.00986618/step, 30.777 hours remaining, 3758.113281 MB of memory 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 1918.4121 10383.5921 6886.2175 83.9228 -81500.6734 680.0768 0.0000 0.0000 24618.6213 -36929.8308 312.8566 -61548.4521 -36754.2515 310.5491 250.9798 289.3577 349231.9709 -19.9948 -19.5706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38770000 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: 38770500 -428.839 286.567 -202.067 286.567 149.318 -370.916 -202.067 -370.916 -280.93 GPRESSURE: 38770500 -282.425 212.238 87.1272 239.79 30.8869 -442.302 -204.253 -287.429 -274.273 PRESSAVG: 38770500 -18.3256 -9.68715 -24.0355 -9.68715 6.1355 13.4189 -24.0355 13.4189 -7.04708 GPRESSAVG: 38770500 -17.3656 -7.68173 -22.8547 -10.3798 4.48419 10.8516 -23.9308 14.6443 -9.0748 TIMING: 38770500 CPU: 700.019, 0.0100333/step Wall: 700.019, 0.0100333/step, 31.297 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38770500 1867.7692 10475.5638 6962.9521 100.7349 -81240.3234 408.5115 0.0000 0.0000 24466.8034 -36957.9884 310.9273 -61424.7919 -36773.8010 312.2454 -186.8168 -175.2705 349784.9251 -6.4124 -7.3187 LDB: ============= START OF LOAD BALANCING ============== 702.213 LDB: ============== END OF LOAD BALANCING =============== 702.213 LDB: =============== DONE WITH MIGRATION ================ 702.214 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 702.61 LDB: Largest compute 78 load 0.042663 is 12.9% of average load 0.331147 LDB: Average compute 0.012428 is 3.8% of average load 0.331147 LDB: TIME 702.613 LOAD: AVG 0.331147 MAX 0.359017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3758.11 MB LDB: TIME 702.615 LOAD: AVG 0.331147 MAX 0.359017 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3758.11 MB LDB: TIME 702.617 LOAD: AVG 0.331147 MAX 0.350702 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3758.11 MB LDB: ============== END OF LOAD BALANCING =============== 702.619 LDB: =============== DONE WITH MIGRATION ================ 702.621 Info: useSync: 1 useProxySync: 0 PRESSURE: 38771000 -392.006 -138.315 72.877 -138.315 -392.165 -73.7891 72.877 -73.7891 -852.251 GPRESSURE: 38771000 -322.451 -15.1639 68.054 0.320423 -315.736 51.0952 204.919 -120.801 -889.569 PRESSAVG: 38771000 -44.1505 -33.4542 -10.9181 -33.4542 73.2606 30.4542 -10.9181 30.4542 -17.1031 GPRESSAVG: 38771000 -45.6639 -33.1245 -12.0249 -34.7555 72.3211 31.7327 -13.5702 30.4212 -16.7454 TIMING: 38771000 CPU: 704.967, 0.00989684/step Wall: 704.967, 0.00989684/step, 30.8699 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38771000 1930.3650 10482.5113 6915.1048 90.5407 -81237.6555 428.9889 0.0000 0.0000 24287.0613 -37103.0834 308.6431 -61390.1447 -36921.4913 310.7880 -545.4738 -509.2519 350321.1803 4.0023 3.3039 PRESSURE: 38771500 -51.4217 142.21 129.441 142.21 161.472 -300.422 129.441 -300.422 -218.353 GPRESSURE: 38771500 126.579 256.599 168.59 182.288 66.1185 -297.56 267.379 -431.917 -248.918 PRESSAVG: 38771500 34.0386 -8.32121 34.8999 -8.32121 -9.8604 20.9454 34.8999 20.9454 51.8314 GPRESSAVG: 38771500 33.218 -7.79807 35.695 -8.16777 -11.1128 21.7178 34.485 20.0472 52.8743 TIMING: 38771500 CPU: 709.91, 0.00988566/step Wall: 709.91, 0.00988566/step, 30.8337 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38771500 1907.9337 10568.4739 6873.0340 98.8318 -81330.9924 480.5373 0.0000 0.0000 24327.2670 -37074.9147 309.1541 -61402.1817 -36905.1146 310.6913 -36.1007 -18.7401 348762.7848 25.3365 24.9932 PRESSURE: 38772000 -428.95 216.12 -326.562 216.12 -915.383 -177.064 -326.562 -177.064 -121.862 GPRESSURE: 38772000 -329.802 153.035 -107.056 196.108 -931.656 -178.407 -210.188 -111.511 -174.085 PRESSAVG: 38772000 19.1561 25.9038 -76.8972 25.9038 15.0851 24.3792 -76.8972 24.3792 10.1641 GPRESSAVG: 38772000 17.3149 25.3655 -74.9995 27.3789 14.1356 23.9044 -75.1356 24.4134 9.76555 TIMING: 38772000 CPU: 714.861, 0.00990281/step Wall: 714.861, 0.00990281/step, 30.8858 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38772000 1905.9508 10275.8088 6852.7868 72.7286 -81103.9064 401.0169 0.0000 0.0000 24449.5684 -37146.0461 310.7083 -61595.6145 -36960.1185 310.3841 -488.7320 -478.5144 351631.3446 14.8018 13.7387 LDB: ============= START OF LOAD BALANCING ============== 718.039 LDB: ============== END OF LOAD BALANCING =============== 718.039 LDB: =============== DONE WITH MIGRATION ================ 718.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 718.438 LDB: Largest compute 91 load 0.040367 is 12.2% of average load 0.330365 LDB: Average compute 0.012417 is 3.8% of average load 0.330365 LDB: TIME 718.441 LOAD: AVG 0.330365 MAX 0.363227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3758.11 MB LDB: TIME 718.444 LOAD: AVG 0.330365 MAX 0.363227 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3758.11 MB LDB: TIME 718.446 LOAD: AVG 0.330365 MAX 0.349859 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3758.11 MB LDB: ============== END OF LOAD BALANCING =============== 718.448 LDB: =============== DONE WITH MIGRATION ================ 718.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 38772500 -361.011 -56.0148 -0.750695 -56.0148 407.564 -208.296 -0.750695 -208.296 224.229 GPRESSURE: 38772500 -382.895 17.5612 -35.4818 -89.9232 311.563 -161.686 13.8992 -241.024 346.516 PRESSAVG: 38772500 -32.3071 -11.4616 -28.49 -11.4616 24.3844 -31.723 -28.49 -31.723 -13.1943 GPRESSAVG: 38772500 -31.608 -11.6387 -28.5509 -11.29 21.9405 -30.5491 -30.2195 -31.9547 -12.8799 TIMING: 38772500 CPU: 719.81, 0.00989801/step Wall: 719.81, 0.00989801/step, 30.8694 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38772500 1852.4034 10459.0687 6852.5777 97.2919 -81248.8067 483.8959 0.0000 0.0000 24517.5073 -36986.0618 311.5717 -61503.5691 -36811.6445 310.3275 90.2610 91.7280 350043.5566 -7.0390 -7.5158 PRESSURE: 38773000 311.865 -140.672 -309.11 -140.672 -199.325 226.446 -309.11 226.446 298.548 GPRESSURE: 38773000 247 -236.921 -177.739 -110.757 -83.1989 114.73 -239.484 109.772 291.987 PRESSAVG: 38773000 3.52515 -10.3696 30.7698 -10.3696 22.4966 -23.3744 30.7698 -23.3744 -33.0504 GPRESSAVG: 38773000 3.96328 -9.74809 32.448 -11.0894 22.0383 -23.2793 31.1158 -23.5399 -30.619 TIMING: 38773000 CPU: 724.752, 0.009883/step Wall: 724.752, 0.009883/step, 30.8212 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38773000 1873.9385 10449.5147 6870.5004 88.6236 -81342.9044 546.9965 0.0000 0.0000 24349.4220 -37163.9088 309.4356 -61513.3308 -36995.3149 311.1087 137.0293 151.9294 348487.6936 -2.3429 -1.5392 PRESSURE: 38773500 -214.31 -249.088 168.114 -249.088 -8.9631 126.713 168.114 126.713 263.506 GPRESSURE: 38773500 -174.188 -286.656 146.049 -273.558 -106.811 164.405 173.027 87.5757 325.618 PRESSAVG: 38773500 -40.0132 48.5324 -41.1165 48.5324 46.1098 -29.6962 -41.1165 -29.6962 2.41129 GPRESSAVG: 38773500 -40.9666 49.254 -43.1344 48.0407 46.4524 -29.2352 -43.5707 -29.8513 2.25883 TIMING: 38773500 CPU: 729.69, 0.00987624/step Wall: 729.69, 0.00987624/step, 30.7988 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38773500 1947.3113 10376.9300 6880.5857 101.7570 -81557.0434 641.5952 0.0000 0.0000 24509.7010 -37099.1631 311.4725 -61608.8640 -36919.5595 310.8733 13.4108 14.8731 350247.4133 2.8360 2.5815 LDB: ============= START OF LOAD BALANCING ============== 733.845 LDB: ============== END OF LOAD BALANCING =============== 733.845 LDB: =============== DONE WITH MIGRATION ================ 733.846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 734.242 LDB: Largest compute 78 load 0.042792 is 12.9% of average load 0.331377 LDB: Average compute 0.012438 is 3.8% of average load 0.331377 LDB: TIME 734.245 LOAD: AVG 0.331377 MAX 0.37792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3758.11 MB LDB: TIME 734.247 LOAD: AVG 0.331377 MAX 0.37792 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3758.11 MB LDB: TIME 734.249 LOAD: AVG 0.331377 MAX 0.351017 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3758.11 MB LDB: ============== END OF LOAD BALANCING =============== 734.251 LDB: =============== DONE WITH MIGRATION ================ 734.254 Info: useSync: 1 useProxySync: 0 PRESSURE: 38774000 539.234 -427.213 248.67 -427.213 440.222 -72.3925 248.67 -72.3925 108.921 GPRESSURE: 38774000 473.184 -369.978 182.68 -312.524 441.9 -150.005 296.958 -53.5194 230.536 PRESSAVG: 38774000 26.0118 -42.2753 -77.2288 -42.2753 -53.0339 18.9261 -77.2288 18.9261 29.0439 GPRESSAVG: 38774000 28.3613 -42.1995 -78.9196 -41.8928 -53.7872 17.6219 -77.5613 20.607 28.2923 TIMING: 38774000 CPU: 734.626, 0.00987279/step Wall: 734.626, 0.0098728/step, 30.7867 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38774000 1930.8635 10486.2750 6844.4858 106.2931 -81287.4621 445.1650 0.0000 0.0000 24376.6345 -37097.7451 309.7814 -61474.3796 -36928.2299 311.1067 362.7923 381.8737 349558.8381 0.6739 0.9555 PRESSURE: 38774500 144.087 -117.491 -638.711 -117.491 -136.127 -37.8393 -638.711 -37.8393 -163.959 GPRESSURE: 38774500 210.661 -119.067 -526.173 -196.889 -119.224 -20.1207 -578.043 -92.5471 -219.669 PRESSAVG: 38774500 29.5591 -47.1812 1.913 -47.1812 -20.5089 -61.2653 1.913 -61.2653 -5.50915 GPRESSAVG: 38774500 28.9661 -47.9246 3.11177 -46.6655 -19.0893 -59.6769 0.523448 -63.2708 -4.23978 TIMING: 38774500 CPU: 739.533, 0.00981262/step Wall: 739.533, 0.00981262/step, 30.5977 hours remaining, 3758.113281 MB of memory in use. ENERGY: 38774500 1910.2233 10409.7321 6911.1005 83.8800 -81299.0482 473.5912 0.0000 0.0000 24194.7428 -37315.7783 307.4699 -61510.5211 -37142.4470 310.3818 -51.9996 -42.7439 350561.9903 1.1803 1.8790 WRITING COORDINATES TO DCD FILE AT STEP 38775000 WRITING COORDINATES TO RESTART FILE AT STEP 38775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38775000 400.342 140.406 -109.847 140.406 270.21 -111.311 -109.847 -111.311 536.355 GPRESSURE: 38775000 329.259 47.076 -36.7998 134.842 249.856 -153.604 -204.685 103.463 642.749 PRESSAVG: 38775000 32.8917 3.27451 38.9845 3.27451 -30.6484 -41.3706 38.9845 -41.3706 3.37318 GPRESSAVG: 38775000 34.0229 5.13255 39.968 2.53383 -30.4155 -41.361 38.2209 -40.2994 1.64848 TIMING: 38775000 CPU: 744.466, 0.00986647/step Wall: 744.466, 0.00986647/step, 30.7642 hours remaining, 3764.113281 MB of memory 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 1897.3158 10260.7941 6896.0272 97.3102 -81100.2541 461.2381 0.0000 0.0000 24351.8669 -37135.7019 309.4667 -61487.5687 -36954.1497 309.8238 402.3022 407.2880 349696.8567 1.8722 1.7520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38775000 WRITING VELOCITIES TO RESTART FILE AT STEP 38775000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 749.62 LDB: ============== END OF LOAD BALANCING =============== 749.62 LDB: =============== DONE WITH MIGRATION ================ 749.621 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 750.017 LDB: Largest compute 2504 load 0.040699 is 12.3% of average load 0.330558 LDB: Average compute 0.012436 is 3.8% of average load 0.330558 LDB: TIME 750.02 LOAD: AVG 0.330558 MAX 0.358027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3764.11 MB LDB: TIME 750.022 LOAD: AVG 0.330558 MAX 0.358027 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: TIME 750.025 LOAD: AVG 0.330558 MAX 0.35003 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: ============== END OF LOAD BALANCING =============== 750.028 LDB: =============== DONE WITH MIGRATION ================ 750.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 38775500 520.538 30.4735 530.735 30.4735 -20.467 301.776 530.735 301.776 -169.98 GPRESSURE: 38775500 530.09 -15.42 549.553 -20.0329 2.74719 364.975 477.375 300.391 -149.932 PRESSAVG: 38775500 -14.531 -74.2232 11.656 -74.2232 59.5502 6.01625 11.656 6.01625 -1.37376 GPRESSAVG: 38775500 -14.2135 -77.1365 11.0998 -71.6702 60.7985 7.48221 13.1367 6.08854 -2.03987 TIMING: 38775500 CPU: 749.406, 0.00988063/step Wall: 749.406, 0.00988063/step, 30.807 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38775500 1871.1451 10488.7447 6842.8511 96.4509 -81500.2503 845.3068 0.0000 0.0000 24549.7510 -36806.0007 311.9814 -61355.7517 -36623.4275 310.0106 110.0302 127.6349 350711.6523 14.5485 14.8484 PRESSURE: 38776000 201.082 1.72841 -22.9412 1.72841 140.239 85.4152 -22.9412 85.4152 -28.2927 GPRESSURE: 38776000 437.458 120.35 231.992 -80.9125 98.842 0.433721 -23.0041 81.9851 -166.343 PRESSAVG: 38776000 35.2482 -45.6575 -11.9103 -45.6575 -43.6074 92.8033 -11.9103 92.8033 8.16873 GPRESSAVG: 38776000 36.3674 -43.7904 -13.0544 -44.6891 -44.8851 93.2409 -11.5687 92.3379 7.11039 TIMING: 38776000 CPU: 754.305, 0.00979881/step Wall: 754.305, 0.00979881/step, 30.5505 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38776000 1878.8629 10361.4907 6824.5948 97.0417 -80919.8413 317.5036 0.0000 0.0000 24352.9569 -37087.3908 309.4805 -61440.3477 -36912.4984 310.2825 104.3425 123.3188 350670.1981 -0.0635 -0.4691 PRESSURE: 38776500 159.342 278.433 208.552 278.433 48.2063 275.627 208.552 275.627 1550.64 GPRESSURE: 38776500 195.696 105.24 209.997 101.308 102.766 346.308 216.057 106.941 1562.81 PRESSAVG: 38776500 66.0575 15.7279 26.7169 15.7279 -44.7422 32.9045 26.7169 32.9045 -12.3895 GPRESSAVG: 38776500 65.5699 15.2528 26.8861 14.933 -43.0505 32.9559 27.1894 32.4523 -12.7359 TIMING: 38776500 CPU: 759.215, 0.00981933/step Wall: 759.215, 0.00981933/step, 30.6131 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38776500 1900.1290 10496.1660 6827.7289 83.9276 -81397.6662 866.9335 0.0000 0.0000 24471.0082 -36751.7729 310.9808 -61222.7812 -36575.0414 311.2638 586.0624 620.4233 350020.4138 2.9753 3.2612 LDB: ============= START OF LOAD BALANCING ============== 765.368 LDB: ============== END OF LOAD BALANCING =============== 765.368 LDB: =============== DONE WITH MIGRATION ================ 765.369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 765.761 LDB: Largest compute 2547 load 0.041192 is 12.5% of average load 0.330184 LDB: Average compute 0.012410 is 3.8% of average load 0.330184 LDB: TIME 765.764 LOAD: AVG 0.330184 MAX 0.359912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3764.11 MB LDB: TIME 765.766 LOAD: AVG 0.330184 MAX 0.359912 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: TIME 765.768 LOAD: AVG 0.330184 MAX 0.349525 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: ============== END OF LOAD BALANCING =============== 765.77 LDB: =============== DONE WITH MIGRATION ================ 765.773 Info: useSync: 1 useProxySync: 0 PRESSURE: 38777000 -211.327 -205.341 397 -205.341 -57.7152 202.137 397 202.137 -83.4113 GPRESSURE: 38777000 -72.9436 7.71438 318.973 -68.7688 -222.295 234.879 333.243 46.6664 74.1227 PRESSAVG: 38777000 -18.5825 34.3009 -27.0631 34.3009 -23.4914 -15.0239 -27.0631 -15.0239 -4.51515 GPRESSAVG: 38777000 -16.304 32.6838 -27.8531 36.2594 -22.9227 -15.5849 -29.4543 -15.2419 -5.12634 TIMING: 38777000 CPU: 764.174, 0.00991737/step Wall: 764.174, 0.00991737/step, 30.9174 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38777000 1920.3431 10451.6935 6880.5037 93.7892 -81603.8634 787.7135 0.0000 0.0000 24326.3678 -37143.4527 309.1426 -61469.8205 -36977.8794 310.5493 -117.4844 -73.7053 350322.5303 -15.5297 -14.7843 PRESSURE: 38777500 -469.363 -381.713 213.171 -381.713 -60.3182 -28.3997 213.171 -28.3997 -226.115 GPRESSURE: 38777500 -330.469 -137.159 266.966 -302.078 -82.1049 1.03829 288.984 26.0177 -298.201 PRESSAVG: 38777500 57.3973 -52.1723 -22.4243 -52.1723 3.28908 36.6167 -22.4243 36.6167 -1.69654 GPRESSAVG: 38777500 58.3743 -50.85 -20.1998 -51.4927 4.58994 35.692 -21.5873 36.6846 -0.932758 TIMING: 38777500 CPU: 769.112, 0.00987697/step Wall: 769.112, 0.00987696/step, 30.7901 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38777500 1870.6561 10507.0488 6866.4246 83.0519 -81283.6665 352.9238 0.0000 0.0000 24310.7682 -37292.7930 308.9444 -61603.5612 -37125.0177 310.2609 -251.9319 -236.9250 348630.0573 19.6633 20.6772 PRESSURE: 38778000 472.978 -156.509 174.477 -156.509 -225.206 207.636 174.477 207.636 526.336 GPRESSURE: 38778000 333.969 -326.478 176.675 -133.723 37.9267 243 69.0723 33.885 458.615 PRESSAVG: 38778000 -5.85856 -14.4388 -12.6432 -14.4388 -26.947 19.9647 -12.6432 19.9647 -4.16472 GPRESSAVG: 38778000 -6.04323 -15.4401 -13.1703 -14.424 -26.5464 20.7263 -11.161 19.6957 -4.20729 TIMING: 38778000 CPU: 774.046, 0.00986785/step Wall: 774.046, 0.00986785/step, 30.7603 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38778000 1868.3603 10480.9334 6875.9802 97.9788 -81164.7607 491.6706 0.0000 0.0000 24297.7263 -37052.1111 308.7787 -61349.8374 -36866.3376 310.9711 258.0360 276.8369 349331.1228 -12.3234 -12.2657 PRESSURE: 38778500 -265.811 -362.101 40.3031 -362.101 -747.554 -252.889 40.3031 -252.889 151.647 GPRESSURE: 38778500 -271.645 -355.369 100.593 -343.592 -671.071 -330.271 -20.7943 -410.481 136.19 PRESSAVG: 38778500 -37.1204 -5.22836 7.82505 -5.22836 20.2542 5.37673 7.82505 5.37673 3.54798 GPRESSAVG: 38778500 -38.2002 -3.26704 7.06218 -6.93691 20.2506 6.2093 7.44112 5.82285 2.40265 TIMING: 38778500 CPU: 778.972, 0.00985196/step Wall: 778.972, 0.00985196/step, 30.7094 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38778500 1925.9932 10458.2996 6915.6383 90.9452 -81361.5845 470.9007 0.0000 0.0000 24439.0779 -37060.7297 310.5750 -61499.8076 -36885.4495 310.0772 -287.2393 -268.8418 349137.3821 -4.4394 -5.1823 LDB: ============= START OF LOAD BALANCING ============== 781.162 LDB: ============== END OF LOAD BALANCING =============== 781.163 LDB: =============== DONE WITH MIGRATION ================ 781.164 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 781.566 LDB: Largest compute 2547 load 0.044319 is 13.3% of average load 0.332208 LDB: Average compute 0.012479 is 3.8% of average load 0.332208 LDB: TIME 781.57 LOAD: AVG 0.332208 MAX 0.358358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3764.11 MB LDB: TIME 781.572 LOAD: AVG 0.332208 MAX 0.358358 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: TIME 781.574 LOAD: AVG 0.332208 MAX 0.351574 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: ============== END OF LOAD BALANCING =============== 781.576 LDB: =============== DONE WITH MIGRATION ================ 781.578 Info: useSync: 1 useProxySync: 0 PRESSURE: 38779000 -330.439 2.08547 -120.99 2.08547 -188.823 166.279 -120.99 166.279 -557.478 GPRESSURE: 38779000 -391.043 19.6886 -68.3211 90.9541 -93.6375 146.457 138.139 263.146 -537.516 PRESSAVG: 38779000 -83.7996 -11.9582 -54.7114 -11.9582 59.0509 -61.0966 -54.7114 -61.0966 -20.4226 GPRESSAVG: 38779000 -85.5109 -12.964 -54.0469 -10.8953 57.6754 -62.4195 -55.7175 -61.4634 -20.8652 TIMING: 38779000 CPU: 783.929, 0.00991425/step Wall: 783.929, 0.00991425/step, 30.9022 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38779000 1897.4519 10279.0769 6871.1989 82.2015 -81309.1444 522.0873 0.0000 0.0000 24500.0928 -37157.0351 311.3504 -61657.1279 -36963.7974 310.4286 -358.9134 -340.7321 350729.8052 -15.0571 -16.2336 PRESSURE: 38779500 -473.924 238.679 -26.9498 238.679 -606.7 83.1685 -26.9498 83.1685 -245.161 GPRESSURE: 38779500 -499.391 135.877 109.072 20.5989 -488.691 32.6944 70.8644 42.6314 -192.247 PRESSAVG: 38779500 2.75718 -32.8082 -65.3233 -32.8082 56.0728 -35.0674 -65.3233 -35.0674 -13.7366 GPRESSAVG: 38779500 4.57557 -32.6408 -63.9861 -31.9756 56.1212 -34.2226 -64.9396 -34.9359 -12.5739 TIMING: 38779500 CPU: 788.844, 0.00983009/step Wall: 788.844, 0.00983009/step, 30.6385 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38779500 1893.1104 10360.5617 6886.7300 97.0180 -81109.9555 335.2270 0.0000 0.0000 24364.1927 -37173.1157 309.6233 -61537.3084 -36999.6357 309.8790 -441.9284 -393.4426 349931.8194 15.0311 16.0410 PRESSURE: 38780000 -341.647 -490.257 8.65958 -490.257 -518.191 -299.45 8.65958 -299.45 121.327 GPRESSURE: 38780000 -174.802 -402.273 2.7485 -411.59 -495.12 -417.6 100.376 -164.498 50.1322 PRESSAVG: 38780000 16.8569 -19.7149 -30.8067 -19.7149 43.7819 84.4113 -30.8067 84.4113 3.41458 GPRESSAVG: 38780000 17.3252 -19.2255 -32.8043 -21.898 42.5544 86.1183 -31.8228 82.8195 2.89123 TIMING: 38780000 CPU: 793.774, 0.00985919/step Wall: 793.774, 0.00985919/step, 30.7278 hours remaining, 3764.113281 MB of memory 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 1892.2088 10316.6235 6888.2176 95.6831 -81168.7966 455.1153 0.0000 0.0000 24194.6434 -37326.3049 307.4687 -61520.9482 -37140.2222 309.8504 -246.1703 -206.5966 349955.7308 21.3511 20.9236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38780000 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 LDB: ============= START OF LOAD BALANCING ============== 796.986 LDB: ============== END OF LOAD BALANCING =============== 796.987 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 796.989 LDB: ============= START OF LOAD BALANCING ============== 797.38 LDB: Largest compute 2547 load 0.044686 is 13.5% of average load 0.329802 LDB: Average compute 0.012441 is 3.8% of average load 0.329802 LDB: TIME 797.383 LOAD: AVG 0.329802 MAX 0.366041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3764.11 MB LDB: TIME 797.385 LOAD: AVG 0.329802 MAX 0.366041 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: TIME 797.386 LOAD: AVG 0.329802 MAX 0.34875 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: ============== END OF LOAD BALANCING =============== 797.389 LDB: =============== DONE WITH MIGRATION ================ 797.393 Info: useSync: 1 useProxySync: 0 PRESSURE: 38780500 -283.148 -392.357 -91.2727 -392.357 -257.635 -361.348 -91.2727 -361.348 -105.778 GPRESSURE: 38780500 -102.645 -367.166 6.07544 -370.078 -390.465 -258.979 -235.543 -180.474 -112.594 PRESSAVG: 38780500 0.0190724 -43.3786 -10.0929 -43.3786 -8.22967 3.80357 -10.0929 3.80357 28.0362 GPRESSAVG: 38780500 -1.92905 -42.1538 -9.12667 -41.8322 -7.6559 2.63689 -7.58476 3.57419 28.8206 TIMING: 38780500 CPU: 798.751, 0.00995396/step Wall: 798.751, 0.00995396/step, 31.0218 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38780500 1911.9464 10510.1008 6894.2378 89.9585 -80924.7696 218.0159 0.0000 0.0000 24463.0619 -36837.4482 310.8798 -61300.5101 -36658.9571 310.9034 -215.5203 -201.9013 349755.0076 6.6085 6.4119 PRESSURE: 38781000 -75.1071 -80.981 278.09 -80.981 -271.914 240.467 278.09 240.467 379.908 GPRESSURE: 38781000 -41.8411 -308.24 191.564 -63.7612 -238.221 261.719 391.767 222.739 384.996 PRESSAVG: 38781000 78.4345 -37.4191 14.0849 -37.4191 -68.3009 -34.8553 14.0849 -34.8553 -21.4394 GPRESSAVG: 38781000 77.3309 -39.4444 14.061 -37.2389 -68.6165 -35.8694 13.169 -34.8663 -21.9453 TIMING: 38781000 CPU: 803.715, 0.00992783/step Wall: 803.715, 0.00992784/step, 30.939 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38781000 1882.7168 10371.2795 6842.1087 90.8956 -81257.4421 562.7802 0.0000 0.0000 24658.0124 -36849.6488 313.3572 -61507.6612 -36664.8881 311.6764 10.9623 34.9779 349666.1042 -3.7686 -4.4103 PRESSURE: 38781500 970.613 -81.5461 124.562 -81.5461 -135 87.2613 124.562 87.2613 -335.681 GPRESSURE: 38781500 792.626 97.4866 87.511 -81.6976 43.3221 -63.386 173.872 35.4008 -301.321 PRESSAVG: 38781500 34.6956 8.55487 -5.87758 8.55487 15.3777 -37.3792 -5.87758 -37.3792 17.0278 GPRESSAVG: 38781500 34.1967 9.86414 -6.05822 9.83438 15.8421 -36.7578 -6.01374 -37.4849 16.3582 TIMING: 38781500 CPU: 808.649, 0.00986745/step Wall: 808.649, 0.00986745/step, 30.7494 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38781500 1925.5998 10469.7016 6955.2568 87.0573 -81079.0896 440.3974 0.0000 0.0000 24363.5263 -36837.5505 309.6149 -61201.0767 -36664.4853 311.1016 166.6442 178.2093 349367.6882 22.3670 22.1323 LDB: ============= START OF LOAD BALANCING ============== 812.81 LDB: ============== END OF LOAD BALANCING =============== 812.81 LDB: =============== DONE WITH MIGRATION ================ 812.811 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 813.204 LDB: Largest compute 77 load 0.043120 is 13.0% of average load 0.331132 LDB: Average compute 0.012475 is 3.8% of average load 0.331132 LDB: TIME 813.206 LOAD: AVG 0.331132 MAX 0.359256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3764.11 MB LDB: TIME 813.209 LOAD: AVG 0.331132 MAX 0.359256 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: TIME 813.211 LOAD: AVG 0.331132 MAX 0.350344 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: ============== END OF LOAD BALANCING =============== 813.214 LDB: =============== DONE WITH MIGRATION ================ 813.216 Info: useSync: 1 useProxySync: 0 PRESSURE: 38782000 -136.535 128.393 -28.1062 128.393 73.4473 -138.477 -28.1062 -138.477 -720.129 GPRESSURE: 38782000 -115.416 6.28296 -138.7 295.789 113.243 -21.6015 77.6878 -60.0925 -637.729 PRESSAVG: 38782000 -6.63478 -26.8249 34.0518 -26.8249 39.7801 -16.5251 34.0518 -16.5251 22.8108 GPRESSAVG: 38782000 -4.72144 -29.0894 32.4019 -27.5975 41.6567 -17.2875 34.558 -15.5911 22.2139 TIMING: 38782000 CPU: 813.584, 0.00987148/step Wall: 813.584, 0.00987148/step, 30.7606 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38782000 1966.9316 10477.5313 6895.0665 87.1379 -81518.8814 542.5371 0.0000 0.0000 24503.0507 -37046.6262 311.3880 -61549.6770 -36863.5600 311.9721 -261.0724 -213.3008 350675.3924 18.6521 19.7164 PRESSURE: 38782500 335.519 -63.0068 -82.7053 -63.0068 -264.858 233.058 -82.7053 233.058 -199.227 GPRESSURE: 38782500 297.546 -76.6799 -46.3176 -95.3375 -127.137 172.094 -82.7139 266.456 -268.057 PRESSAVG: 38782500 28.4356 9.92954 43.2551 9.92954 -14.3253 13.9316 43.2551 13.9316 -10.4688 GPRESSAVG: 38782500 26.6836 6.84916 44.9498 12.4275 -14.9143 13.154 44.7634 12.9126 -9.14283 TIMING: 38782500 CPU: 818.529, 0.00989028/step Wall: 818.529, 0.00989028/step, 30.8178 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38782500 1939.6512 10370.8289 6903.5581 87.2764 -81422.5891 538.7708 0.0000 0.0000 24474.2132 -37108.2904 311.0215 -61582.5037 -36932.1769 310.7906 -42.8552 -32.5494 349405.3172 1.2139 0.8755 PRESSURE: 38783000 193.824 -109.497 -169.325 -109.497 2.07474 -277.771 -169.325 -277.771 86.1347 GPRESSURE: 38783000 202.284 159.843 -35.8867 -126.208 -16.4984 -270.536 -246.406 -354.247 124.186 PRESSAVG: 38783000 63.8752 -13.4523 11.6259 -13.4523 9.10718 10.3549 11.6259 10.3549 18.4085 GPRESSAVG: 38783000 63.1401 -11.4537 11.8892 -16.2649 8.59027 8.91653 11.8787 9.85566 20.0473 TIMING: 38783000 CPU: 823.486, 0.00991236/step Wall: 823.486, 0.00991236/step, 30.8853 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38783000 1910.3144 10227.5341 6900.5924 90.2043 -81393.9385 568.1026 0.0000 0.0000 24263.4938 -37433.6970 308.3436 -61697.1907 -37248.7581 310.2872 94.0112 103.3238 348620.6691 30.4636 30.5926 LDB: ============= START OF LOAD BALANCING ============== 828.649 LDB: ============== END OF LOAD BALANCING =============== 828.649 LDB: =============== DONE WITH MIGRATION ================ 828.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 829.044 LDB: Largest compute 2465 load 0.041825 is 12.6% of average load 0.331214 LDB: Average compute 0.012464 is 3.8% of average load 0.331214 LDB: TIME 829.047 LOAD: AVG 0.331214 MAX 0.356271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3764.11 MB LDB: TIME 829.05 LOAD: AVG 0.331214 MAX 0.356271 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: TIME 829.051 LOAD: AVG 0.331214 MAX 0.350819 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: ============== END OF LOAD BALANCING =============== 829.054 LDB: =============== DONE WITH MIGRATION ================ 829.057 Info: useSync: 1 useProxySync: 0 PRESSURE: 38783500 -285.793 143.944 -88.7116 143.944 -232.962 -120.731 -88.7116 -120.731 206.706 GPRESSURE: 38783500 -152.799 -55.4537 82.1206 119.247 -158.264 108.421 -137.511 -91.9558 84.8511 PRESSAVG: 38783500 21.3794 35.4928 -15.997 35.4928 -1.75682 38.0384 -15.997 38.0384 19.4472 GPRESSAVG: 38783500 20.9425 35.6921 -17.1543 38.1474 -0.998249 36.0249 -14.9611 40.1987 20.8823 TIMING: 38783500 CPU: 828.447, 0.00992186/step Wall: 828.447, 0.00992186/step, 30.9135 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38783500 1935.4244 10463.4612 6852.8485 94.9817 -81588.3270 585.2941 0.0000 0.0000 24314.0666 -37342.2506 308.9863 -61656.3172 -37160.4305 308.2846 -104.0163 -75.4041 349152.1285 13.0233 13.6088 PRESSURE: 38784000 -201.48 -210.384 621.427 -210.384 -270.626 -11.0548 621.427 -11.0548 -591.763 GPRESSURE: 38784000 -179.612 -302.963 591.997 -98.1561 -214.095 2.94693 558.013 -7.00255 -628.477 PRESSAVG: 38784000 -58.8549 -37.4413 13.267 -37.4413 -52.2163 -15.1134 13.267 -15.1134 -15.9122 GPRESSAVG: 38784000 -58.1975 -38.1073 14.6634 -36.3 -52.0517 -14.8249 13.2198 -16.4901 -16.691 TIMING: 38784000 CPU: 833.363, 0.00983302/step Wall: 833.363, 0.00983302/step, 30.6353 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38784000 1864.9917 10409.5389 6876.0941 94.8686 -81141.4981 366.4551 0.0000 0.0000 24114.4777 -37415.0721 306.4499 -61529.5498 -37243.8088 309.1237 -354.6229 -340.7278 350371.1242 -42.3278 -42.3134 PRESSURE: 38784500 -20.356 -381.192 4.15034 -381.192 198.099 -334.357 4.15034 -334.357 100.415 GPRESSURE: 38784500 65.7668 -188.904 89.0676 -314.671 185.931 -412.359 115.823 -409.401 69.543 PRESSAVG: 38784500 -32.6159 -55.8697 10.4686 -55.8697 6.80204 20.4157 10.4686 20.4157 10.6375 GPRESSAVG: 38784500 -31.9228 -56.1446 8.76396 -54.3061 6.27038 19.1483 9.83758 19.6969 10.3967 TIMING: 38784500 CPU: 838.303, 0.00988007/step Wall: 838.303, 0.00988007/step, 30.7805 hours remaining, 3764.113281 MB of memory in use. ENERGY: 38784500 1915.6355 10345.6982 6887.7560 83.4853 -81835.9341 772.2732 0.0000 0.0000 24343.1207 -37487.9650 309.3555 -61831.0857 -37317.2332 308.6156 92.7193 107.0802 349381.4741 -5.0588 -5.0853 LDB: ============= START OF LOAD BALANCING ============== 844.404 LDB: ============== END OF LOAD BALANCING =============== 844.404 LDB: =============== DONE WITH MIGRATION ================ 844.405 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 844.804 LDB: Largest compute 100 load 0.041530 is 12.5% of average load 0.331872 LDB: Average compute 0.012462 is 3.8% of average load 0.331872 LDB: TIME 844.806 LOAD: AVG 0.331872 MAX 0.359597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3764.11 MB LDB: TIME 844.809 LOAD: AVG 0.331872 MAX 0.359597 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: TIME 844.811 LOAD: AVG 0.331872 MAX 0.35153 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3764.11 MB LDB: ============== END OF LOAD BALANCING =============== 844.814 LDB: =============== DONE WITH MIGRATION ================ 844.816 Info: useSync: 1 useProxySync: 0 PRESSURE: 38785000 -275.04 -115.394 130.577 -115.394 -183.999 127.955 130.577 127.955 65.1624 GPRESSURE: 38785000 -185.013 -77.4799 162.407 -19.4458 -128.006 266.377 112.373 224.384 -29.9372 PRESSAVG: 38785000 -69.6956 9.44964 -19.6843 9.44964 75.0589 -16.3605 -19.6843 -16.3605 -18.5676 GPRESSAVG: 38785000 -70.6881 11.0559 -19.6111 9.97528 75.3783 -16.5 -18.5353 -15.242 -18.1921 TIMING: 38785000 CPU: 843.227, 0.00984781/step Wall: 843.227, 0.00984781/step, 30.6787 hours remaining, 3770.113281 MB of memory 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 1878.2013 10352.0288 6902.6021 93.5586 -81287.4393 467.5190 0.0000 0.0000 24453.6434 -37139.8861 310.7601 -61593.5295 -36961.4986 309.9235 -131.2923 -114.3189 349723.7433 -4.4015 -4.5006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38785000 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: 38785500 -213.605 -134.944 395.57 -134.944 116.699 -79.4792 395.57 -79.4792 -258.051 GPRESSURE: 38785500 -54.028 -215.34 472.647 -112.829 117.095 -17.9811 138.312 -46.4168 -302.803 PRESSAVG: 38785500 -48.6311 2.08973 -50.1891 2.08973 -9.98252 21.6035 -50.1891 21.6035 7.5618 GPRESSAVG: 38785500 -49.2802 1.09478 -49.4089 1.8989 -9.98928 20.5135 -51.8411 20.2019 6.27181 TIMING: 38785500 CPU: 848.207, 0.00995973/step Wall: 848.207, 0.00995973/step, 31.0259 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38785500 1913.4973 10374.0595 6872.9954 93.9292 -81076.0442 182.8320 0.0000 0.0000 24370.0412 -37268.6896 309.6977 -61638.7308 -37086.1002 309.5171 -118.3190 -79.9118 348327.4151 -17.0173 -17.6659 PRESSURE: 38786000 444.751 425.736 -355.153 425.736 146.077 21.7881 -355.153 21.7881 -257.701 GPRESSURE: 38786000 542.461 255.475 -448.514 311.527 184.953 147.667 -245.564 -126.591 -273.484 PRESSAVG: 38786000 -6.82069 -80.8849 -88.6519 -80.8849 7.8394 -54.4463 -88.6519 -54.4463 0.603244 GPRESSAVG: 38786000 -8.21089 -81.0231 -87.9381 -81.7687 9.92407 -53.7579 -87.7888 -54.4929 -0.400762 TIMING: 38786000 CPU: 853.171, 0.00992875/step Wall: 853.171, 0.00992875/step, 30.9281 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38786000 1898.9982 10393.0427 6902.7395 86.8754 -81802.2350 621.1742 0.0000 0.0000 24300.3127 -37599.0924 308.8115 -61899.4050 -37430.6632 308.6917 111.0421 151.3099 348108.3096 0.5406 0.4375 PRESSURE: 38786500 -40.9417 28.2631 -56.3603 28.2631 104.862 -77.9153 -56.3603 -77.9153 -15.0298 GPRESSURE: 38786500 -84.4305 151.346 -273.087 -54.1673 30.6194 -7.5547 168.781 -181.385 138.865 PRESSAVG: 38786500 0.152216 -38.2232 -4.15035 -38.2232 -18.5447 -18.9514 -4.15035 -18.9514 -15.7082 GPRESSAVG: 38786500 3.79124 -38.4302 -4.36135 -38.3987 -18.7477 -19.0895 -5.06278 -20.1317 -16.6873 TIMING: 38786500 CPU: 858.128, 0.00991249/step Wall: 858.128, 0.00991249/step, 30.876 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38786500 1833.5955 10497.7973 6852.9273 101.3019 -81593.5294 605.9201 0.0000 0.0000 24496.5135 -37205.4738 311.3049 -61701.9873 -37043.7484 308.9309 16.2970 28.3512 348556.4731 -11.3669 -10.5479 LDB: ============= START OF LOAD BALANCING ============== 860.318 LDB: ============== END OF LOAD BALANCING =============== 860.318 LDB: =============== DONE WITH MIGRATION ================ 860.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 860.718 LDB: Largest compute 91 load 0.041385 is 12.5% of average load 0.331374 LDB: Average compute 0.012472 is 3.8% of average load 0.331374 LDB: TIME 860.722 LOAD: AVG 0.331374 MAX 0.357514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3770.11 MB LDB: TIME 860.724 LOAD: AVG 0.331374 MAX 0.357514 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3770.11 MB LDB: TIME 860.726 LOAD: AVG 0.331374 MAX 0.350551 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3770.11 MB LDB: ============== END OF LOAD BALANCING =============== 860.729 LDB: =============== DONE WITH MIGRATION ================ 860.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 38787000 -406.996 -451.908 -99.4917 -451.908 63.2167 -67.1443 -99.4917 -67.1443 -233.632 GPRESSURE: 38787000 -344.781 -363.025 -139.879 -317.764 172.819 -144.509 -164.39 -98.034 -348.973 PRESSAVG: 38787000 -68.9019 -2.98816 6.76221 -2.98816 72.5915 -47.2568 6.76221 -47.2568 -19.826 GPRESSAVG: 38787000 -70.5677 -3.20118 6.50936 -0.634681 71.2928 -48.0155 7.13035 -46.8825 -18.2852 TIMING: 38787000 CPU: 863.067, 0.00987846/step Wall: 863.067, 0.00987846/step, 30.7687 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38787000 1914.7596 10449.2100 6898.2946 84.1321 -81617.3928 525.5052 0.0000 0.0000 24448.7312 -37296.7601 310.6977 -61745.4913 -37110.2496 310.1724 -192.4703 -173.6448 350242.6967 -5.3788 -5.8534 PRESSURE: 38787500 202.683 -148.224 -22.5701 -148.224 -534.151 -89.1137 -22.5701 -89.1137 -189.33 GPRESSURE: 38787500 213.354 -162.868 -192.501 -152.163 -493.056 0.149739 -25.8852 41.0438 -167.862 PRESSAVG: 38787500 14.3398 -1.83525 21.9334 -1.83525 51.2927 -50.4725 21.9334 -50.4725 3.31256 GPRESSAVG: 38787500 15.3488 -0.198175 21.9716 -4.31681 50.33 -51.6336 22.8712 -51.3237 2.22564 TIMING: 38787500 CPU: 868.008, 0.00988241/step Wall: 868.008, 0.00988241/step, 30.7796 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38787500 1925.8152 10341.9860 6934.7743 88.2363 -81932.3098 724.4206 0.0000 0.0000 24325.0016 -37592.0758 309.1253 -61917.0773 -37409.6847 309.2587 -173.5994 -149.1882 348579.3395 22.9817 22.6348 PRESSURE: 38788000 423.167 121.334 -88.3979 121.334 -225.165 7.58335 -88.3979 7.58335 -284.584 GPRESSURE: 38788000 293.196 158.818 -23.0219 70.3333 -126.973 21.086 28.4756 152.74 -213.439 PRESSAVG: 38788000 -27.8748 10.292 -25.4076 10.292 -6.48117 -26.5733 -25.4076 -26.5733 -6.61819 GPRESSAVG: 38788000 -26.8497 13.0302 -24.105 11.7748 -7.42972 -27.73 -25.5741 -26.7147 -4.65492 TIMING: 38788000 CPU: 872.986, 0.00995584/step Wall: 872.986, 0.00995584/step, 31.0069 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38788000 1926.2014 10540.6894 6938.5928 88.9599 -81902.0856 690.2942 0.0000 0.0000 24404.6030 -37312.7448 310.1369 -61717.3478 -37133.0141 309.6331 -28.8610 -15.7386 347979.9485 -13.6581 -12.9781 LDB: ============= START OF LOAD BALANCING ============== 876.167 LDB: ============== END OF LOAD BALANCING =============== 876.167 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 876.169 LDB: ============= START OF LOAD BALANCING ============== 876.568 LDB: Largest compute 2465 load 0.042960 is 13.0% of average load 0.331130 LDB: Average compute 0.012475 is 3.8% of average load 0.331130 LDB: TIME 876.571 LOAD: AVG 0.33113 MAX 0.363343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3770.11 MB LDB: TIME 876.574 LOAD: AVG 0.33113 MAX 0.363343 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3770.11 MB LDB: TIME 876.576 LOAD: AVG 0.33113 MAX 0.350417 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3770.11 MB LDB: ============== END OF LOAD BALANCING =============== 876.578 LDB: =============== DONE WITH MIGRATION ================ 876.581 Info: useSync: 1 useProxySync: 0 PRESSURE: 38788500 -77.1519 -176.578 -210.902 -176.578 128.947 165.671 -210.902 165.671 -437.473 GPRESSURE: 38788500 -132.321 -244.588 -153.105 -112.714 -36.0608 96.1551 -241.063 104.82 -189.054 PRESSAVG: 38788500 -58.7715 47.7383 -59.4245 47.7383 30.6681 -14.0524 -59.4245 -14.0524 -0.639651 GPRESSAVG: 38788500 -59.8044 48.8875 -58.4952 46.5135 32.3163 -14.4761 -60.8734 -11.8821 -1.09643 TIMING: 38788500 CPU: 877.95, 0.00992923/step Wall: 877.95, 0.00992923/step, 30.9227 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38788500 1931.9301 10457.0228 6915.4758 95.8143 -81323.8816 421.8335 0.0000 0.0000 24467.3863 -37034.4187 310.9347 -61501.8050 -36864.7227 310.7519 -128.5593 -119.1453 347170.1412 -9.5810 -9.5282 PRESSURE: 38789000 81.4999 315.654 94.422 315.654 108.708 -221.797 94.422 -221.797 -268.738 GPRESSURE: 38789000 140.076 180.29 1.53372 337.096 211.616 -351.504 143.42 -157.741 -337.445 PRESSAVG: 38789000 11.1147 21.0014 38.4073 21.0014 -8.4828 -4.38237 38.4073 -4.38237 13.524 GPRESSAVG: 38789000 10.0019 19.5161 37.7011 22.7776 -8.99225 -4.89965 40.6274 -2.86675 14.0627 TIMING: 38789000 CPU: 882.903, 0.00990413/step Wall: 882.903, 0.00990413/step, 30.8431 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38789000 1940.0890 10429.3259 6926.7110 103.8535 -81235.1879 429.3985 0.0000 0.0000 24377.0121 -37028.7980 309.7862 -61405.8101 -36855.2883 311.2021 -26.1765 4.7494 349391.3448 5.3853 5.0241 PRESSURE: 38789500 382.843 -184.534 239.256 -184.534 360.228 -77.7948 239.256 -77.7948 -217.152 GPRESSURE: 38789500 332.882 12.2833 262.982 -294.453 354.932 -161.654 183.042 101.355 -170.157 PRESSAVG: 38789500 -68.8026 -17.2935 -36.1104 -17.2935 73.3579 -11.5794 -36.1104 -11.5794 -20.5785 GPRESSAVG: 38789500 -70.1045 -14.5323 -36.5677 -18.5071 73.6254 -9.91141 -35.5197 -10.9998 -22.5396 TIMING: 38789500 CPU: 887.854, 0.00990275/step Wall: 887.854, 0.00990275/step, 30.8374 hours remaining, 3770.113281 MB of memory in use. ENERGY: 38789500 1903.6376 10458.2160 6882.2588 100.9047 -81535.0642 515.5220 0.0000 0.0000 24294.6235 -37379.9016 308.7392 -61674.5251 -37206.2014 310.1887 175.3065 172.5523 347968.1398 -5.3411 -6.3396 LDB: ============= START OF LOAD BALANCING ============== 892.027 LDB: ============== END OF LOAD BALANCING =============== 892.027 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 892.029 LDB: ============= START OF LOAD BALANCING ============== 892.422 LDB: Largest compute 100 load 0.042709 is 12.9% of average load 0.330821 LDB: Average compute 0.012533 is 3.8% of average load 0.330821 LDB: TIME 892.425 LOAD: AVG 0.330821 MAX 0.373623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3770.11 MB LDB: TIME 892.428 LOAD: AVG 0.330821 MAX 0.373623 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3770.11 MB LDB: TIME 892.433 LOAD: AVG 0.330821 MAX 0.35003 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3770.11 MB LDB: ============== END OF LOAD BALANCING =============== 892.436 LDB: =============== DONE WITH MIGRATION ================ 892.438 Info: useSync: 1 useProxySync: 0 PRESSURE: 38790000 -152.204 -77.4435 -133.075 -77.4435 -326.117 49.8196 -133.075 49.8196 41.2453 GPRESSURE: 38790000 -29.0953 50.8469 -203.04 -64.9717 -475.965 21.1114 -37.1125 111.462 84.7802 PRESSAVG: 38790000 47.9221 28.3698 -5.35604 28.3698 21.0374 -32.334 -5.35604 -32.334 2.68853 GPRESSAVG: 38790000 48.3503 26.6081 -5.39243 31.8706 19.7036 -32.6959 -4.94917 -32.4598 3.21106 TIMING: 38790000 CPU: 892.819, 0.00993103/step Wall: 892.819, 0.00993103/step, 30.9241 hours remaining, 3776.113281 MB of memory 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 1937.9117 10454.2270 6929.2197 91.9172 -81327.9332 407.5889 0.0000 0.0000 24454.5322 -37052.5366 310.7714 -61507.0688 -36879.2887 309.9752 -145.6920 -140.0934 349399.0175 23.8827 23.7550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38790000 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: 38790500 334.317 -12.6041 85.9848 -12.6041 -396.573 93.3586 85.9848 93.3586 84.7907 GPRESSURE: 38790500 217.733 170.697 78.6459 -97.6948 -273.083 57.2711 -7.58048 65.5742 125.616 PRESSAVG: 38790500 18.6135 -65.096 36.3515 -65.096 -26.8809 31.5129 36.3515 31.5129 18.434 GPRESSAVG: 38790500 18.6904 -62.1628 36.2321 -63.4205 -27.2301 32.8454 31.8995 31.3777 18.4365 TIMING: 38790500 CPU: 897.955, 0.0102719/step Wall: 897.955, 0.0102719/step, 31.9843 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38790500 1938.1596 10300.5466 6920.5400 83.6034 -81284.9838 499.8641 0.0000 0.0000 24358.8226 -37183.4475 309.5551 -61542.2701 -37016.5707 310.4736 7.5116 23.4219 349294.5176 3.3889 3.2989 PRESSURE: 38791000 46.4633 118.167 -152.453 118.167 -355.225 -192.275 -152.453 -192.275 540.552 GPRESSURE: 38791000 159.288 2.76633 -190.259 329.272 -320.075 -221.762 67.7992 -10.8071 505.901 PRESSAVG: 38791000 9.74241 16.9855 -13.9149 16.9855 -39.6869 -2.40103 -13.9149 -2.40103 23.2696 GPRESSAVG: 38791000 9.54417 13.6439 -14.2968 15.326 -40.1359 -2.49148 -12.9947 -3.86765 23.5295 TIMING: 38791000 CPU: 902.941, 0.00997139/step Wall: 902.941, 0.00997139/step, 31.047 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38791000 1893.4873 10228.0222 6869.7084 83.3831 -81583.1389 671.8960 0.0000 0.0000 24292.5792 -37544.0627 308.7133 -61836.6419 -37361.9904 308.7574 77.2635 115.0379 350166.3233 -2.2249 -2.3541 LDB: ============= START OF LOAD BALANCING ============== 908.113 LDB: ============== END OF LOAD BALANCING =============== 908.113 LDB: =============== DONE WITH MIGRATION ================ 908.114 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 908.508 LDB: Largest compute 100 load 0.043791 is 13.3% of average load 0.329478 LDB: Average compute 0.012410 is 3.8% of average load 0.329478 LDB: TIME 908.511 LOAD: AVG 0.329478 MAX 0.357675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 908.513 LOAD: AVG 0.329478 MAX 0.357675 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 908.516 LOAD: AVG 0.329478 MAX 0.349046 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 908.518 LDB: =============== DONE WITH MIGRATION ================ 908.521 Info: useSync: 1 useProxySync: 0 PRESSURE: 38791500 -580.804 52.5743 -75.2239 52.5743 -74.8615 17.9948 -75.2239 17.9948 -505.399 GPRESSURE: 38791500 -449.341 158.823 -137.29 -107.827 -171.833 97.5647 -74.2639 98.09 -438.798 PRESSAVG: 38791500 -25.7501 -17.376 12.8431 -17.376 9.98666 -6.80495 12.8431 -6.80495 -31.3773 GPRESSAVG: 38791500 -26.1277 -16.8875 13.0388 -19.6448 9.1524 -7.93863 13.3661 -6.3425 -31.048 TIMING: 38791500 CPU: 907.906, 0.00992939/step Wall: 907.906, 0.00992939/step, 30.9149 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38791500 1918.9439 10462.8520 6899.6678 90.3596 -81221.8147 371.3549 0.0000 0.0000 24353.3595 -37125.2769 309.4857 -61478.6364 -36948.6568 309.0018 -387.0214 -353.3239 350322.2613 -15.7136 -16.0078 PRESSURE: 38792000 -100.662 -79.4783 -272.434 -79.4783 -94.2538 -78.2892 -272.434 -78.2892 91.6856 GPRESSURE: 38792000 22.2532 -12.998 -218.387 149.974 -98.8565 -179.68 -284.785 53.7956 16.4328 PRESSAVG: 38792000 -16.0966 -26.2561 42.4722 -26.2561 -34.9224 -2.23748 42.4722 -2.23748 -24.182 GPRESSAVG: 38792000 -17.9264 -26.9823 43.1701 -27.2115 -33.5992 -3.87871 43.321 -0.985128 -23.9099 TIMING: 38792000 CPU: 912.904, 0.00999671/step Wall: 912.904, 0.00999671/step, 31.1231 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38792000 1912.4094 10609.7134 6932.2101 90.4066 -81167.2512 357.4443 0.0000 0.0000 24344.6819 -36920.3855 309.3754 -61265.0674 -36740.2667 310.5891 -34.4101 -20.0568 350304.0931 -25.0670 -25.1451 PRESSURE: 38792500 -264.939 -163.032 322.062 -163.032 -296.465 329.395 322.062 329.395 -146.417 GPRESSURE: 38792500 -211.123 -188.688 459.939 -180.286 -283.057 345.087 225.243 413.125 -126.637 PRESSAVG: 38792500 78.6748 25.4072 23.6452 25.4072 -60.987 -19.5926 23.6452 -19.5926 29.9436 GPRESSAVG: 38792500 79.5871 27.2983 23.2161 26.1027 -60.6504 -20.1116 24.4321 -21.6345 28.9753 TIMING: 38792500 CPU: 917.907, 0.0100049/step Wall: 917.907, 0.0100049/step, 31.1471 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38792500 1904.2611 10432.2569 6889.5236 89.0046 -81585.4588 639.7243 0.0000 0.0000 24471.2965 -37159.3918 310.9844 -61630.6883 -36976.1605 310.6902 -235.9401 -206.9388 348285.4299 15.8771 15.9707 LDB: ============= START OF LOAD BALANCING ============== 924.07 LDB: ============== END OF LOAD BALANCING =============== 924.07 LDB: =============== DONE WITH MIGRATION ================ 924.071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 924.464 LDB: Largest compute 100 load 0.043024 is 13.0% of average load 0.330054 LDB: Average compute 0.012472 is 3.8% of average load 0.330054 LDB: TIME 924.466 LOAD: AVG 0.330054 MAX 0.36338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 924.469 LOAD: AVG 0.330054 MAX 0.36338 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 924.471 LOAD: AVG 0.330054 MAX 0.349422 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 924.474 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 924.477 PRESSURE: 38793000 387.893 55.2177 208.618 55.2177 20.4579 -164.368 208.618 -164.368 -79.2428 GPRESSURE: 38793000 286.541 -28.957 93.1801 112.127 11.8143 -97.941 188.386 -134.381 72.0941 PRESSAVG: 38793000 124.471 33.8828 90.1365 33.8828 -105.39 -59.2804 90.1365 -59.2804 -12.3002 GPRESSAVG: 38793000 124.669 33.0964 89.9616 34.4877 -105.351 -59.0299 89.0361 -58.8867 -12.122 TIMING: 38793000 CPU: 922.886, 0.00995819/step Wall: 922.886, 0.00995819/step, 31.0004 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38793000 1856.6042 10569.0326 6897.9700 100.0884 -81172.8756 391.4550 0.0000 0.0000 24426.5317 -36931.1935 310.4155 -61357.7252 -36755.6012 310.8583 109.7027 123.4830 350310.5271 2.2603 2.3986 PRESSURE: 38793500 -323.418 -566.929 -191.276 -566.929 -196.405 78.875 -191.276 78.875 396.353 GPRESSURE: 38793500 -197.77 -602.875 -251.371 -492.182 -171.868 -117.636 -79.4971 -89.2881 320.779 PRESSAVG: 38793500 51.277 -6.98416 22.7486 -6.98416 -42.2729 -57.4484 22.7486 -57.4484 -4.27161 GPRESSAVG: 38793500 51.4525 -7.75729 21.6676 -6.85707 -41.3901 -58.1872 23.5052 -56.0645 -4.9099 TIMING: 38793500 CPU: 927.866, 0.00995978/step Wall: 927.866, 0.00995978/step, 31.004 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38793500 1917.0811 10450.8020 6927.2199 90.9794 -81277.2998 437.0908 0.0000 0.0000 24278.2318 -37175.8950 308.5309 -61454.1268 -36996.1032 310.7549 -41.1569 -16.2861 350200.9924 1.5775 1.7175 PRESSURE: 38794000 235.269 161.697 -221.586 161.697 -266.329 94.2854 -221.586 94.2854 -1160.97 GPRESSURE: 38794000 220.419 203.383 -56.072 40.4453 -242.808 56.362 -18.6243 139.039 -1070.04 PRESSAVG: 38794000 40.5272 -31.9592 -8.92052 -31.9592 -13.1557 19.4132 -8.92052 19.4132 -26.2287 GPRESSAVG: 38794000 40.6787 -32.9991 -9.24081 -33.2626 -13.3571 20.097 -6.72404 17.4273 -25.4353 TIMING: 38794000 CPU: 932.894, 0.0100567/step Wall: 932.894, 0.0100567/step, 31.3043 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38794000 1868.0966 10498.5451 6960.5861 105.8921 -81422.6003 592.5483 0.0000 0.0000 24204.3034 -37192.6286 307.5914 -61396.9320 -37023.0539 310.4362 -397.3433 -364.1429 350510.6182 0.3809 0.6288 PRESSURE: 38794500 -193.32 506.722 213.254 506.722 -613.87 119.162 213.254 119.162 -420.762 GPRESSURE: 38794500 -50.1451 363.019 150.217 433.437 -471.47 284.453 169.504 59.262 -672.975 PRESSAVG: 38794500 52.0947 -31.0072 53.1267 -31.0072 -56.6342 -12.9786 53.1267 -12.9786 4.89261 GPRESSAVG: 38794500 52.475 -30.8765 53.19 -31.5189 -57.2238 -14.9706 52.5272 -11.7256 5.97268 TIMING: 38794500 CPU: 937.874, 0.00996015/step Wall: 937.874, 0.00996015/step, 31.0023 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38794500 1874.4419 10470.8468 6902.7936 86.5781 -81589.9608 635.6928 0.0000 0.0000 24326.3230 -37293.2844 309.1421 -61619.6074 -37114.9331 309.0223 -409.3174 -398.1969 350060.3367 0.1177 0.4080 LDB: ============= START OF LOAD BALANCING ============== 940.068 LDB: ============== END OF LOAD BALANCING =============== 940.068 LDB: =============== DONE WITH MIGRATION ================ 940.069 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 940.471 LDB: Largest compute 2527 load 0.041420 is 12.5% of average load 0.332183 LDB: Average compute 0.012464 is 3.8% of average load 0.332183 LDB: TIME 940.474 LOAD: AVG 0.332183 MAX 0.367429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 940.477 LOAD: AVG 0.332183 MAX 0.367429 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 940.48 LOAD: AVG 0.332183 MAX 0.351074 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 940.482 LDB: =============== DONE WITH MIGRATION ================ 940.485 Info: useSync: 1 useProxySync: 0 PRESSURE: 38795000 -263.55 352.11 320.564 352.11 -39.706 -55.6908 320.564 -55.6908 -90.6075 GPRESSURE: 38795000 -98.6435 322.315 246.638 478.969 -127.942 24.8626 175.323 7.12239 -186.155 PRESSAVG: 38795000 8.42854 -28.7483 69.3281 -28.7483 -20.6516 -71.0314 69.3281 -71.0314 1.24191 GPRESSAVG: 38795000 9.11099 -28.5896 69.8965 -28.6826 -19.0889 -70.7469 71.1109 -69.911 0.527489 TIMING: 38795000 CPU: 942.847, 0.0099453/step Wall: 942.847, 0.0099453/step, 30.9547 hours remaining, 3776.113281 MB of memory 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 1913.2074 10437.6303 6896.3299 105.3883 -81663.7656 556.9648 0.0000 0.0000 24353.1058 -37401.1391 309.4824 -61754.2449 -37220.6752 308.7549 -131.2880 -137.5803 348098.6224 -3.6604 -3.1501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38795000 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: 38795500 167.211 -334.808 42.4541 -334.808 368.433 -264.014 42.4541 -264.014 182.107 GPRESSURE: 38795500 175.282 -211.645 -90.583 -363.51 387.039 -419.952 177.508 -126.08 203.431 PRESSAVG: 38795500 56.0554 -46.2197 41.5861 -46.2197 -90.1005 -44.6324 41.5861 -44.6324 11.6624 GPRESSAVG: 38795500 54.5555 -46.3721 42.1424 -47.7878 -89.9213 -45.5973 41.6206 -41.2568 11.6802 TIMING: 38795500 CPU: 947.809, 0.00992399/step Wall: 947.809, 0.00992399/step, 30.8871 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38795500 1876.4919 10432.0050 6919.8916 96.0093 -81865.5779 687.5763 0.0000 0.0000 24361.1867 -37492.4170 309.5851 -61853.6036 -37314.5194 308.4049 239.2503 255.2506 348847.0171 -7.4609 -7.8952 PRESSURE: 38796000 -455.139 76.9399 315.678 76.9399 -397.559 -281.147 315.678 -281.147 1.11754 GPRESSURE: 38796000 -228.302 36.5918 441.574 106.883 -470.044 -324.621 336.111 -485.55 -94.4411 PRESSAVG: 38796000 44.8191 -43.1821 57.5534 -43.1821 -55.8205 -44.9912 57.5534 -44.9912 10.7408 GPRESSAVG: 38796000 46.8309 -42.2351 57.9463 -42.9216 -56.5745 -44.1267 55.1045 -47.9009 10.7702 TIMING: 38796000 CPU: 952.748, 0.00987921/step Wall: 952.748, 0.00987921/step, 30.7463 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38796000 1898.6307 10498.2735 6901.3093 101.2356 -81600.3661 467.9432 0.0000 0.0000 24487.8762 -37245.0974 311.1951 -61732.9737 -37066.1336 309.2178 -283.8602 -264.2622 349805.7691 -0.0868 0.3422 LDB: ============= START OF LOAD BALANCING ============== 955.93 LDB: ============== END OF LOAD BALANCING =============== 955.93 LDB: =============== DONE WITH MIGRATION ================ 955.931 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 956.33 LDB: Largest compute 100 load 0.043458 is 13.1% of average load 0.331757 LDB: Average compute 0.012480 is 3.8% of average load 0.331757 LDB: TIME 956.333 LOAD: AVG 0.331757 MAX 0.365855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 956.335 LOAD: AVG 0.331757 MAX 0.365855 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 956.337 LOAD: AVG 0.331757 MAX 0.351049 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 956.34 LDB: =============== DONE WITH MIGRATION ================ 956.342 Info: useSync: 1 useProxySync: 0 PRESSURE: 38796500 -551.85 -107.614 274.497 -107.614 -247.616 8.00706 274.497 8.00706 402.559 GPRESSURE: 38796500 -532.251 -92.1331 240.377 -113.357 -81.8946 15.5264 288.086 36.9013 304.159 PRESSAVG: 38796500 8.79863 12.8183 -4.28877 12.8183 -34.5924 -12.5952 -4.28877 -12.5952 55.8759 GPRESSAVG: 38796500 7.82819 13.3252 -4.34543 12.2468 -32.9789 -13.7203 -2.70916 -12.9908 54.5816 TIMING: 38796500 CPU: 957.713, 0.00992962/step Wall: 957.713, 0.00992962/step, 30.9018 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38796500 1903.9409 10409.5324 6873.8913 86.3695 -81336.8320 480.8451 0.0000 0.0000 24261.9248 -37320.3281 308.3237 -61582.2528 -37136.6680 309.8700 -132.3024 -103.3290 349640.1077 10.0274 9.8103 PRESSURE: 38797000 412.43 -321.178 -136.465 -321.178 -548.82 -97.3188 -136.465 -97.3188 402.839 GPRESSURE: 38797000 447.434 -317.083 -118.142 -309.433 -554.084 -80.0481 -114.769 -82.3046 415.88 PRESSAVG: 38797000 11.2594 23.4416 33.5279 23.4416 -51.9442 -24.6169 33.5279 -24.6169 18.2282 GPRESSAVG: 38797000 12.567 20.0697 35.6928 23.5359 -52.636 -23.0412 31.0177 -23.2048 19.1436 TIMING: 38797000 CPU: 962.678, 0.00993025/step Wall: 962.678, 0.00993025/step, 30.9024 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38797000 1904.8977 10541.6630 6871.7495 88.1307 -81173.2483 470.2889 0.0000 0.0000 24446.2327 -36850.2859 310.6659 -61296.5186 -36672.7459 310.2200 88.8167 103.0768 348603.1121 -7.4856 -6.9751 PRESSURE: 38797500 57.3827 268.51 12.5688 268.51 -118.179 -282.199 12.5688 -282.199 133.445 GPRESSURE: 38797500 196.021 346.638 34.9853 280.871 -89.7407 -359.554 -159.883 -163.199 97.9502 PRESSAVG: 38797500 14.8405 -6.1836 -13.7416 -6.1836 0.367728 -26.6573 -13.7416 -26.6573 -17.1476 GPRESSAVG: 38797500 14.7768 -6.85287 -15.2604 -6.3306 1.14377 -28.0402 -12.4369 -25.9708 -18.5103 TIMING: 38797500 CPU: 967.648, 0.00993877/step Wall: 967.648, 0.00993877/step, 30.9275 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38797500 1899.3941 10298.3138 6903.2791 102.1435 -81302.3042 522.4417 0.0000 0.0000 24300.2231 -37276.5089 308.8104 -61576.7320 -37096.2923 310.7963 24.2163 68.0770 349917.4891 -0.6464 -0.8632 LDB: ============= START OF LOAD BALANCING ============== 971.806 LDB: ============== END OF LOAD BALANCING =============== 971.806 LDB: =============== DONE WITH MIGRATION ================ 971.807 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 972.199 LDB: Largest compute 100 load 0.043137 is 13.0% of average load 0.331169 LDB: Average compute 0.012472 is 3.8% of average load 0.331169 LDB: TIME 972.202 LOAD: AVG 0.331169 MAX 0.360681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 972.204 LOAD: AVG 0.331169 MAX 0.360681 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 972.206 LOAD: AVG 0.331169 MAX 0.350385 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 972.209 LDB: =============== DONE WITH MIGRATION ================ 972.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 38798000 -468.398 -136.364 38.9022 -136.364 -140.69 -55.8166 38.9022 -55.8166 -133.809 GPRESSURE: 38798000 -447.388 -228.387 16.6433 -23.9481 -158.378 -41.5474 -116.806 66.3935 -97.2146 PRESSAVG: 38798000 -18.946 56.0726 5.42129 56.0726 -20.9506 -38.1398 5.42129 -38.1398 -16.9079 GPRESSAVG: 38798000 -18.1925 58.9251 5.39797 54.9719 -21.5831 -38.134 3.0751 -36.575 -17.3021 TIMING: 38798000 CPU: 972.584, 0.00987206/step Wall: 972.584, 0.00987206/step, 30.7186 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38798000 1911.3543 10396.7262 6916.9685 89.8395 -81203.0518 469.9280 0.0000 0.0000 24239.3301 -37178.9054 308.0366 -61418.2354 -36998.8614 310.4141 -247.6323 -234.3270 349038.6151 -18.9348 -19.0259 PRESSURE: 38798500 102.289 -170.811 -404.164 -170.811 -123.826 438.597 -404.164 438.597 -50.0111 GPRESSURE: 38798500 106.9 -201.539 -333.767 -76.9028 -56.7023 460.827 -375.198 247.964 28.7354 PRESSAVG: 38798500 22.8965 10.545 -29.7299 10.545 -38.6553 -10.376 -29.7299 -10.376 -25.5202 GPRESSAVG: 38798500 21.0383 6.71272 -29.7577 11.2651 -39.2961 -9.1585 -27.3567 -11.2717 -25.9225 TIMING: 38798500 CPU: 977.523, 0.00987901/step Wall: 977.523, 0.00987901/step, 30.7388 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38798500 1881.1800 10366.6546 6957.1818 101.8228 -81545.6566 569.7623 0.0000 0.0000 24370.7556 -37298.2994 309.7067 -61669.0550 -37124.7624 310.0591 -23.8493 26.3111 349329.8041 -13.7597 -14.7268 PRESSURE: 38799000 28.623 336.746 57.1531 336.746 450.454 271.987 57.1531 271.987 -69.9532 GPRESSURE: 38799000 61.0633 236.806 89.4401 326.683 499.9 219.301 98.0225 220.673 -48.595 PRESSAVG: 38799000 17.3907 75.6364 18.7461 75.6364 -48.4517 -21.3001 18.7461 -21.3001 -6.78932 GPRESSAVG: 38799000 18.1713 75.9922 18.685 75.0878 -49.0111 -21.8316 18.6202 -20.4405 -6.81616 TIMING: 38799000 CPU: 982.457, 0.00986681/step Wall: 982.457, 0.00986681/step, 30.6995 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38799000 1872.2879 10407.3680 6894.1910 76.9606 -81549.8364 703.3713 0.0000 0.0000 24478.5843 -37117.0731 311.0770 -61595.6574 -36940.9082 309.5425 136.3745 170.7895 349676.4333 -12.6168 -12.5520 LDB: ============= START OF LOAD BALANCING ============== 987.614 LDB: ============== END OF LOAD BALANCING =============== 987.614 LDB: =============== DONE WITH MIGRATION ================ 987.616 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 988.012 LDB: Largest compute 232 load 0.043713 is 13.2% of average load 0.330570 LDB: Average compute 0.012507 is 3.8% of average load 0.330570 LDB: TIME 988.015 LOAD: AVG 0.33057 MAX 0.365863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 988.018 LOAD: AVG 0.33057 MAX 0.365863 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 988.022 LOAD: AVG 0.33057 MAX 0.350215 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 988.024 LDB: =============== DONE WITH MIGRATION ================ 988.026 Info: useSync: 1 useProxySync: 0 PRESSURE: 38799500 174.925 427.456 57.3201 427.456 -282.271 249.921 57.3201 249.921 -373.954 GPRESSURE: 38799500 171.629 327.756 53.7003 335.651 -222.7 16.4987 186.224 72.3194 -353.705 PRESSAVG: 38799500 -6.93573 0.98331 1.90609 0.98331 10.1484 -44.5524 1.90609 -44.5524 -38.5594 GPRESSAVG: 38799500 -5.33117 1.7988 1.24375 0.269941 10.9328 -45.7902 3.04925 -44.9078 -40.3072 TIMING: 38799500 CPU: 987.423, 0.00993233/step Wall: 987.423, 0.00993233/step, 30.902 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38799500 1914.9686 10438.2980 6897.1410 81.8640 -81605.4629 605.4168 0.0000 0.0000 24399.0925 -37268.6820 310.0668 -61667.7745 -37097.1377 309.1375 -160.4333 -134.9253 349952.9478 -11.7822 -11.5685 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 -119.073 -58.0004 -238.758 -58.0004 66.6994 -66.9226 -238.758 -66.9226 74.0803 GPRESSURE: 38800000 22.7528 47.0715 -57.3121 -79.1575 153.746 88.228 -442.427 -0.341564 -127.717 PRESSAVG: 38800000 -68.4374 21.3161 -16.1642 21.3161 -8.39276 -51.8954 -16.1642 -51.8954 36.1573 GPRESSAVG: 38800000 -67.003 22.2838 -17.1092 21.975 -9.49844 -50.9589 -14.3625 -50.7593 35.3952 TIMING: 38800000 CPU: 992.385, 0.00992369/step Wall: 992.385, 0.00992369/step, 30.8737 hours remaining, 3776.113281 MB of memory 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 1895.7650 10396.9610 6949.1338 84.7536 -81637.1004 725.3297 0.0000 0.0000 24297.7751 -37287.3823 308.7793 -61585.1574 -37102.3736 309.0107 7.2357 16.2608 349491.6092 -13.5576 -13.7021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38800000 PRESSURE: 38800500 -76.2425 57.0761 -226.345 57.0761 131.119 -159.129 -226.345 -159.129 -199.871 GPRESSURE: 38800500 -40.3036 224.367 -192.857 55.3196 -20.9634 -148.36 -4.31604 -272.912 -11.2956 PRESSAVG: 38800500 -12.5778 -15.4394 -6.26465 -15.4394 4.31597 53.7203 -6.26465 53.7203 -6.27787 GPRESSAVG: 38800500 -11.6804 -15.3132 -6.16523 -17.6646 4.20002 52.1109 -9.09837 52.7597 -3.30022 TIMING: 38800500 CPU: 997.287, 0.00980516/step Wall: 997.287, 0.00980516/step, 30.5036 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38800500 1887.7650 10416.1613 6924.6721 88.1623 -81635.5370 735.5915 0.0000 0.0000 24359.1749 -37224.0099 309.5596 -61583.1848 -37047.8569 309.3652 -48.3312 -24.1876 348988.1963 -4.8466 -3.5935 LDB: ============= START OF LOAD BALANCING ============== 1003.42 LDB: ============== END OF LOAD BALANCING =============== 1003.43 LDB: =============== DONE WITH MIGRATION ================ 1003.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1003.82 LDB: Largest compute 2615 load 0.041116 is 12.4% of average load 0.331030 LDB: Average compute 0.012475 is 3.8% of average load 0.331030 LDB: TIME 1003.82 LOAD: AVG 0.33103 MAX 0.357702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1003.83 LOAD: AVG 0.33103 MAX 0.357702 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1003.83 LOAD: AVG 0.33103 MAX 0.350559 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1003.83 LDB: =============== DONE WITH MIGRATION ================ 1003.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 38801000 -416.732 347.471 -144.99 347.471 34.4092 -96.7758 -144.99 -96.7758 42.0911 GPRESSURE: 38801000 -237.883 317.9 -44.4391 179.562 -19.0263 -132.779 -338.908 70.9991 -44.8252 PRESSAVG: 38801000 38.7513 45.8856 -35.9011 45.8856 -74.712 -83.1956 -35.9011 -83.1956 -26.597 GPRESSAVG: 38801000 38.3065 44.6448 -35.5128 46.6233 -72.4448 -81.0138 -36.0132 -80.7831 -27.6649 TIMING: 38801000 CPU: 1002.23, 0.00989385/step Wall: 1002.23, 0.00989385/step, 30.7781 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38801000 1909.7325 10357.1499 6908.1740 91.3947 -81701.5322 639.5386 0.0000 0.0000 24318.9369 -37476.6057 309.0482 -61795.5426 -37302.4256 308.6229 -113.4106 -100.5781 349167.4709 -20.8526 -20.6010 PRESSURE: 38801500 -419.372 -179.572 477.13 -179.572 -86.9118 -157.431 477.13 -157.431 105.933 GPRESSURE: 38801500 -279.333 -254.017 283.721 -198.094 -56.1144 -77.0017 337.264 -159.144 -51.5304 PRESSAVG: 38801500 36.2988 48.6939 -22.3215 48.6939 -28.8756 -3.74378 -22.3215 -3.74378 10.042 GPRESSAVG: 38801500 35.9585 48.2471 -24.7812 49.3119 -28.0694 -4.60403 -21.8347 -3.81922 10.1467 TIMING: 38801500 CPU: 1007.2, 0.00992853/step Wall: 1007.2, 0.00992853/step, 30.8846 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38801500 1875.6302 10517.2265 6913.5763 82.9474 -81338.0340 446.5251 0.0000 0.0000 24395.7379 -37106.3905 310.0242 -61502.1284 -36934.0141 309.3246 -133.4505 -128.9925 348055.6622 5.8218 6.0119 PRESSURE: 38802000 -213.475 -80.553 -87.1732 -80.553 -94.7424 199.049 -87.1732 199.049 -100.307 GPRESSURE: 38802000 -267.393 -18.7444 71.6452 -135.487 59.9288 159.071 -86.7777 336.092 -115.274 PRESSAVG: 38802000 -15.6658 -70.5267 34.1129 -70.5267 35.9511 22.3325 34.1129 22.3325 -20.6702 GPRESSAVG: 38802000 -15.5067 -72.0843 36.1054 -68.3593 35.1504 22.1496 32.3651 21.6276 -21.2032 TIMING: 38802000 CPU: 1012.14, 0.00988814/step Wall: 1012.14, 0.00988814/step, 30.7576 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38802000 1853.6799 10575.1154 6880.8221 116.2075 -81434.5507 604.6453 0.0000 0.0000 24339.4252 -37064.6553 309.3086 -61404.0805 -36878.2548 310.3466 -136.1747 -107.5794 350021.8858 -0.1283 -0.5198 PRESSURE: 38802500 117.125 13.7439 -206.116 13.7439 -108.998 51.3575 -206.116 51.3575 310.412 GPRESSURE: 38802500 141.373 -161.124 -180.636 46.9623 -167.705 50.9246 -84.5725 83.9679 389.678 PRESSAVG: 38802500 -37.999 -18.2251 4.13516 -18.2251 23.5177 -0.63266 4.13516 -0.63266 -10.8621 GPRESSAVG: 38802500 -37.3065 -17.9029 4.20795 -18.7654 22.664 -2.73939 4.81526 -2.92876 -11.2404 TIMING: 38802500 CPU: 1017.05, 0.00982146/step Wall: 1017.05, 0.00982146/step, 30.5488 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38802500 1904.7558 10335.5204 6932.2014 94.6487 -81471.2190 564.8393 0.0000 0.0000 24552.8746 -37086.3789 312.0211 -61639.2535 -36910.9746 310.6275 106.1798 121.1156 349371.9157 -8.4478 -8.6276 LDB: ============= START OF LOAD BALANCING ============== 1019.25 LDB: ============== END OF LOAD BALANCING =============== 1019.25 LDB: =============== DONE WITH MIGRATION ================ 1019.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1019.65 LDB: Largest compute 77 load 0.045392 is 13.7% of average load 0.331471 LDB: Average compute 0.012453 is 3.8% of average load 0.331471 LDB: TIME 1019.65 LOAD: AVG 0.331471 MAX 0.356278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1019.65 LOAD: AVG 0.331471 MAX 0.356278 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1019.65 LOAD: AVG 0.331471 MAX 0.351182 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1019.66 LDB: =============== DONE WITH MIGRATION ================ 1019.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 38803000 -0.540314 -233.571 -277.025 -233.571 278.63 75.1704 -277.025 75.1704 160.603 GPRESSURE: 38803000 34.8332 -105.21 -420.616 -346.676 429.116 -76.658 -194.55 96.0056 121.199 PRESSAVG: 38803000 38.3715 -4.25829 -13.5862 -4.25829 -36.3435 14.8483 -13.5862 14.8483 -3.83916 GPRESSAVG: 38803000 38.6289 -3.80253 -13.945 -2.71005 -38.0227 14.7612 -12.9267 14.982 -2.94879 TIMING: 38803000 CPU: 1022.02, 0.00993948/step Wall: 1022.02, 0.00993948/step, 30.9145 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38803000 1910.8560 10360.1098 6919.5403 92.8219 -81487.8198 462.0951 0.0000 0.0000 24618.8725 -37123.5241 312.8598 -61742.3967 -36933.5525 310.5139 146.2309 195.0493 348588.5956 -0.6037 -0.7809 PRESSURE: 38803500 347.496 -87.2171 120.226 -87.2171 -279.978 -44.6277 120.226 -44.6277 416.339 GPRESSURE: 38803500 305.636 -167.228 211.9 -141.619 -60.6117 92.2329 -12.1101 62.9147 374.617 PRESSAVG: 38803500 75.8891 5.37437 19.6234 5.37437 10.1715 49.6785 19.6234 49.6785 -10.3307 GPRESSAVG: 38803500 73.9728 5.62897 19.7684 6.19072 11.1501 50.3081 18.8289 50.338 -11.3192 TIMING: 38803500 CPU: 1027, 0.00994614/step Wall: 1027, 0.00994614/step, 30.9339 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38803500 1902.1912 10396.7194 6845.6305 88.4853 -81108.9642 363.1439 0.0000 0.0000 24463.0369 -37049.7570 310.8795 -61512.7939 -36866.5887 310.6707 161.2857 206.5472 348716.6064 25.2433 24.6012 PRESSURE: 38804000 795.753 109.652 -167.952 109.652 391.418 -253.741 -167.952 -253.741 245.452 GPRESSURE: 38804000 798.74 -6.27919 50.1071 106.066 353.038 -240.233 -323.482 -216.242 381.791 PRESSAVG: 38804000 -1.00307 -21.9297 47.5879 -21.9297 -43.0071 -23.3589 47.5879 -23.3589 40.9213 GPRESSAVG: 38804000 -2.74263 -20.6618 47.5173 -25.0397 -43.1435 -25.5405 50.6719 -20.579 42.6591 TIMING: 38804000 CPU: 1031.92, 0.00984027/step Wall: 1031.92, 0.00984027/step, 30.6033 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38804000 1861.0772 10428.6030 6928.7032 82.8902 -81320.9833 507.3684 0.0000 0.0000 24413.2955 -37099.0458 310.2473 -61512.3413 -36925.2750 310.3415 477.5410 511.1899 348423.9810 -1.0296 -1.0757 LDB: ============= START OF LOAD BALANCING ============== 1035.09 LDB: ============== END OF LOAD BALANCING =============== 1035.09 LDB: =============== DONE WITH MIGRATION ================ 1035.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1035.49 LDB: Largest compute 77 load 0.042103 is 12.7% of average load 0.332178 LDB: Average compute 0.012504 is 3.8% of average load 0.332178 LDB: TIME 1035.49 LOAD: AVG 0.332178 MAX 0.361803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1035.5 LOAD: AVG 0.332178 MAX 0.361803 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1035.5 LOAD: AVG 0.332178 MAX 0.351859 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1035.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1035.5 PRESSURE: 38804500 -351.271 -178.906 41.0669 -178.906 -662.112 -466.435 41.0669 -466.435 54.6541 GPRESSURE: 38804500 -271.249 -357.49 -112.479 -186.912 -651.765 -319.372 -72.0834 -475.322 67.5887 PRESSAVG: 38804500 -5.27249 -39.7035 46.611 -39.7035 26.7434 -14.9723 46.611 -14.9723 22.6669 GPRESSAVG: 38804500 -4.30411 -38.5729 46.0855 -37.7898 26.8806 -13.8293 48.7528 -16.5849 22.6183 TIMING: 38804500 CPU: 1036.88, 0.00993311/step Wall: 1036.88, 0.00993311/step, 30.8906 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38804500 1937.6613 10261.8856 6967.5700 91.7701 -81211.0433 371.5847 0.0000 0.0000 24635.4386 -36945.1330 313.0704 -61580.5716 -36765.2293 311.9224 -319.5764 -285.1418 350571.5597 14.7126 15.0649 PRESSURE: 38805000 -308.793 208.443 31.9521 208.443 333.974 122.489 31.9521 122.489 38.5893 GPRESSURE: 38805000 -265.679 172.915 17.8636 75.6516 409.707 210.545 37.2573 20.4438 -39.6116 PRESSAVG: 38805000 -15.1731 8.11482 71.6634 8.11482 -25.5888 -38.4821 71.6634 -38.4821 2.01786 GPRESSAVG: 38805000 -16.2432 9.25867 71.4766 6.76771 -24.8235 -40.363 72.2501 -36.582 2.91247 TIMING: 38805000 CPU: 1041.82, 0.00987462/step Wall: 1041.82, 0.00987462/step, 30.7073 hours remaining, 3776.113281 MB of memory 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 1931.1968 10439.8457 6952.9685 93.5512 -81336.5291 471.2938 0.0000 0.0000 24423.0702 -37024.6028 310.3716 -61447.6731 -36848.8556 311.3208 21.2569 34.8055 350084.8028 -12.9147 -12.7181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38805000 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: 38805500 288.145 -397.149 300.87 -397.149 342.247 280.834 300.87 280.834 -32.8213 GPRESSURE: 38805500 340.689 -279.034 214.731 -336.873 290.742 248.908 310.937 333.253 -26.544 PRESSAVG: 38805500 -45.1126 50.738 37.0731 50.738 8.71986 35.5032 37.0731 35.5032 -1.77377 GPRESSAVG: 38805500 -45.7192 47.3039 37.7533 50.5733 8.85223 34.6403 36.7254 34.8393 -2.12361 TIMING: 38805500 CPU: 1046.74, 0.00984968/step Wall: 1046.74, 0.00984968/step, 30.6284 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38805500 1886.5726 10481.5454 6894.3756 92.1282 -81510.1241 691.7657 0.0000 0.0000 24516.4166 -36947.3199 311.5578 -61463.7366 -36771.6902 311.0927 199.1903 201.6287 349411.3833 -12.7222 -12.9969 LDB: ============= START OF LOAD BALANCING ============== 1050.91 LDB: ============== END OF LOAD BALANCING =============== 1050.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1050.91 LDB: ============= START OF LOAD BALANCING ============== 1051.3 LDB: Largest compute 364 load 0.040459 is 12.3% of average load 0.330259 LDB: Average compute 0.012468 is 3.8% of average load 0.330259 LDB: TIME 1051.31 LOAD: AVG 0.330259 MAX 0.362752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1051.31 LOAD: AVG 0.330259 MAX 0.362752 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1051.31 LOAD: AVG 0.330259 MAX 0.349777 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1051.31 LDB: =============== DONE WITH MIGRATION ================ 1051.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 38806000 -275.778 -246.043 401.815 -246.043 -433.944 471.524 401.815 471.524 322.441 GPRESSURE: 38806000 -329.18 -271.086 416.077 -215.718 -280.936 286.016 285.248 343.804 287.475 PRESSAVG: 38806000 32.9303 9.80373 41.2547 9.80373 -11.2957 17.9305 41.2547 17.9305 19.03 GPRESSAVG: 38806000 32.0686 11.2286 40.0594 10.5419 -11.2057 18.0292 39.8408 19.4185 17.4178 TIMING: 38806000 CPU: 1051.69, 0.00989362/step Wall: 1051.69, 0.00989362/step, 30.7637 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38806000 1913.1602 10392.5200 6935.4182 89.2247 -81478.5982 567.9973 0.0000 0.0000 24458.1802 -37122.0976 310.8177 -61580.2778 -36939.9910 310.8192 -129.0935 -107.5469 350514.1689 13.5549 12.7602 PRESSURE: 38806500 -513.332 -201.499 5.59276 -201.499 -441.546 122.831 5.59276 122.831 -36.7533 GPRESSURE: 38806500 -454.655 -203.051 268.507 -113.759 -453.284 106.202 -66.6853 60.1377 20.6775 PRESSAVG: 38806500 47.5671 27.9949 34.3986 27.9949 -54.9311 32.6496 34.3986 32.6496 11.9841 GPRESSAVG: 38806500 46.2374 26.259 34.792 27.3503 -54.344 31.9162 37.8121 33.5327 13.9976 TIMING: 38806500 CPU: 1056.65, 0.00992429/step Wall: 1056.65, 0.00992429/step, 30.8576 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38806500 1923.2870 10474.9773 6905.6679 95.8796 -81550.3768 577.3013 0.0000 0.0000 24499.6544 -37073.6093 311.3448 -61573.2637 -36895.4717 310.3467 -330.5436 -295.7538 351078.6199 1.5400 1.9637 PRESSURE: 38807000 13.3708 -192.188 -0.360623 -192.188 -327.633 -142.067 -0.360623 -142.067 455.527 GPRESSURE: 38807000 -52.2033 -111.891 4.72438 -330.274 -189.831 8.39162 242.822 81.8197 401.993 PRESSAVG: 38807000 -17.4041 30.6792 29.2729 30.6792 37.1234 -2.84595 29.2729 -2.84595 -13.0805 GPRESSAVG: 38807000 -15.9314 31.1869 29.2187 29.1434 37.0562 -0.873397 29.3913 -4.73564 -14.6461 TIMING: 38807000 CPU: 1061.61, 0.00991438/step Wall: 1061.61, 0.00991438/step, 30.8255 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38807000 1916.9924 10470.2821 6881.6602 91.7852 -81557.9673 711.0696 0.0000 0.0000 24467.8015 -37018.3762 310.9400 -61486.1777 -36844.8626 309.2941 47.0883 53.3197 348111.3222 2.2129 2.1596 LDB: ============= START OF LOAD BALANCING ============== 1066.77 LDB: ============== END OF LOAD BALANCING =============== 1066.77 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1066.77 LDB: ============= START OF LOAD BALANCING ============== 1067.17 LDB: Largest compute 2656 load 0.041464 is 12.6% of average load 0.330268 LDB: Average compute 0.012440 is 3.8% of average load 0.330268 LDB: TIME 1067.17 LOAD: AVG 0.330268 MAX 0.358834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1067.17 LOAD: AVG 0.330268 MAX 0.358834 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1067.17 LOAD: AVG 0.330268 MAX 0.349675 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1067.17 LDB: =============== DONE WITH MIGRATION ================ 1067.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 38807500 -51.1214 -47.5266 -43.9954 -47.5266 -391.976 -66.5632 -43.9954 -66.5632 -473.483 GPRESSURE: 38807500 -203.055 -257.324 38.766 -119.399 -296.301 -0.768831 -35.6454 116.168 -337.13 PRESSAVG: 38807500 -48.9185 -36.706 -30.769 -36.706 29.0812 -14.0983 -30.769 -14.0983 4.24136 GPRESSAVG: 38807500 -49.1941 -35.486 -32.9639 -34.9612 28.092 -14.1077 -31.6397 -14.9774 4.37739 TIMING: 38807500 CPU: 1066.58, 0.00993334/step Wall: 1066.58, 0.00993334/step, 30.883 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38807500 1918.4026 10475.5049 6881.5795 93.5970 -81270.9045 389.5157 0.0000 0.0000 24522.2633 -36990.0415 311.6321 -61512.3048 -36811.3469 310.7932 -305.5267 -278.8285 348833.0085 -5.1987 -5.5749 PRESSURE: 38808000 -262.355 219.943 259.742 219.943 119.903 -405.471 259.742 -405.471 -440.758 GPRESSURE: 38808000 -241.693 227.927 340.273 113.631 77.1477 -86.8553 95.2105 -312.937 -359.803 PRESSAVG: 38808000 -43.8953 -24.5414 73.6393 -24.5414 22.5895 10.1621 73.6393 10.1621 11.7726 GPRESSAVG: 38808000 -44.0711 -22.8673 73.2029 -23.6029 22.7585 10.8675 71.1362 10.7161 14.6307 TIMING: 38808000 CPU: 1071.51, 0.00986171/step Wall: 1071.51, 0.00986171/step, 30.659 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38808000 1857.5919 10429.0308 6879.8831 92.6343 -81376.7094 533.0392 0.0000 0.0000 24531.3136 -37053.2165 311.7471 -61584.5301 -36883.8365 310.9983 -194.4032 -174.7827 349093.6868 -3.1777 -2.2273 PRESSURE: 38808500 122.481 -158.181 -11.3227 -158.181 195.761 63.1666 -11.3227 63.1666 -375.803 GPRESSURE: 38808500 147.052 -22.4381 -48.4105 -152.737 201.826 35.1357 -145.528 97.031 -382.369 PRESSAVG: 38808500 -26.3231 -21.5741 9.88182 -21.5741 43.8202 8.6783 9.88182 8.6783 -10.2068 GPRESSAVG: 38808500 -26.1741 -21.7185 9.53142 -21.6577 44.367 6.54597 10.2737 8.9226 -11.2608 TIMING: 38808500 CPU: 1076.5, 0.0099732/step Wall: 1076.5, 0.0099732/step, 31.0042 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38808500 1942.8370 10262.3564 6990.2302 85.2175 -81184.1723 370.4087 0.0000 0.0000 24389.3700 -37143.7525 309.9433 -61533.1225 -36966.8436 309.5437 -19.1866 -11.1636 351654.8321 2.4301 2.3107 LDB: ============= START OF LOAD BALANCING ============== 1082.68 LDB: ============== END OF LOAD BALANCING =============== 1082.68 LDB: =============== DONE WITH MIGRATION ================ 1082.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1083.07 LDB: Largest compute 78 load 0.042294 is 12.8% of average load 0.329934 LDB: Average compute 0.012461 is 3.8% of average load 0.329934 LDB: TIME 1083.07 LOAD: AVG 0.329934 MAX 0.36227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1083.08 LOAD: AVG 0.329934 MAX 0.36227 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1083.08 LOAD: AVG 0.329934 MAX 0.34937 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1083.08 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1083.08 PRESSURE: 38809000 -119.915 106.4 -25.69 106.4 70.7279 -65.3737 -25.69 -65.3737 -80.1797 GPRESSURE: 38809000 15.489 108.007 86.8353 5.17765 96.695 -41.4447 -158.513 -101.077 -171.699 PRESSAVG: 38809000 -53.3667 -13.9646 22.5198 -13.9646 22.8288 19.4411 22.5198 19.4411 7.16577 GPRESSAVG: 38809000 -54.3692 -12.5077 21.8349 -14.3073 22.8547 20.6137 21.9641 20.3955 6.60985 TIMING: 38809000 CPU: 1081.49, 0.00998279/step Wall: 1081.49, 0.00998279/step, 31.0326 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38809000 1896.1755 10600.9091 6951.6817 92.3728 -81765.9287 755.5203 0.0000 0.0000 24341.1495 -37128.1199 309.3305 -61469.2693 -36956.4429 308.8266 -43.1223 -19.8384 349705.3146 -7.7907 -8.3015 PRESSURE: 38809500 39.2144 -207.506 280.172 -207.506 401.673 -65.9199 280.172 -65.9199 -478.271 GPRESSURE: 38809500 19.7593 32.5399 186.154 -152.071 473.241 -265.272 83.3957 -5.13087 -466.062 PRESSAVG: 38809500 -96.3035 -10.5779 34.3806 -10.5779 63.6262 -38.8452 34.3806 -38.8452 -3.2128 GPRESSAVG: 38809500 -94.8564 -11.3088 34.4452 -10.2448 63.7992 -37.5239 34.8991 -39.214 -4.51185 TIMING: 38809500 CPU: 1086.4, 0.00981843/step Wall: 1086.4, 0.00981843/step, 30.5203 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38809500 1874.2401 10504.8213 6881.4120 96.5448 -81335.6409 523.1571 0.0000 0.0000 24475.0828 -36980.3827 311.0325 -61455.4655 -36797.3026 311.1494 -12.4613 8.9794 351428.4430 -11.9634 -11.8564 PRESSURE: 38810000 117.137 5.21231 -531.719 5.21231 229.39 -49.797 -531.719 -49.797 -72.1047 GPRESSURE: 38810000 219.887 -4.15638 -511.351 82.8938 188.928 205.38 -638.109 -51.9618 -81.6172 PRESSAVG: 38810000 -3.07148 31.2068 -60.9407 31.2068 39.9521 45.8564 -60.9407 45.8564 7.09548 GPRESSAVG: 38810000 -3.96581 30.5447 -61.4875 30.0117 41.8584 47.2814 -62.0157 45.3251 5.3848 TIMING: 38810000 CPU: 1091.36, 0.00993489/step Wall: 1091.36, 0.00993489/step, 30.881 hours remaining, 3776.113281 MB of memory 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 1842.2087 10431.4298 6911.2524 89.1621 -81354.7150 619.2617 0.0000 0.0000 24567.8125 -36893.5877 312.2110 -61461.4002 -36707.0229 311.2561 91.4740 109.0660 349628.7409 14.6587 14.4258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38810000 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: 38810500 139.756 -119.616 -191.64 -119.616 -196.89 -9.1374 -191.64 -9.1374 -61.6129 GPRESSURE: 38810500 162.165 -30.5504 -104.276 15.8826 -115.171 -77.0686 -77.6369 94.1988 -109.244 PRESSAVG: 38810500 7.46333 20.2409 -0.513611 20.2409 30.2668 27.0984 -0.513611 27.0984 -22.5071 GPRESSAVG: 38810500 8.26906 22.6015 -0.784917 18.7001 30.4901 27.5207 -0.0360133 26.7331 -22.7972 TIMING: 38810500 CPU: 1096.32, 0.0099178/step Wall: 1096.32, 0.0099178/step, 30.8264 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38810500 1908.6776 10468.8770 6904.8942 78.6105 -81479.9856 564.1009 0.0000 0.0000 24394.4797 -37160.3457 310.0082 -61554.8254 -36985.9705 310.7474 -39.5825 -20.7499 349166.2036 5.0743 5.3207 LDB: ============= START OF LOAD BALANCING ============== 1098.52 LDB: ============== END OF LOAD BALANCING =============== 1098.52 LDB: =============== DONE WITH MIGRATION ================ 1098.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1098.91 LDB: Largest compute 2656 load 0.042140 is 12.7% of average load 0.330566 LDB: Average compute 0.012475 is 3.8% of average load 0.330566 LDB: TIME 1098.92 LOAD: AVG 0.330566 MAX 0.36586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1098.92 LOAD: AVG 0.330566 MAX 0.36586 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1098.92 LOAD: AVG 0.330566 MAX 0.350171 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1098.93 LDB: =============== DONE WITH MIGRATION ================ 1098.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 38811000 -58.0221 -22.2501 -141.041 -22.2501 92.2959 234.017 -141.041 234.017 46.7921 GPRESSURE: 38811000 -159.54 -95.9534 -228.377 17.5157 187.798 136.74 16.7912 101.981 112.741 PRESSAVG: 38811000 -20.1168 5.79426 -49.3998 5.79426 86.2688 12.4436 -49.3998 12.4436 -18.4091 GPRESSAVG: 38811000 -21.0393 4.42617 -49.2738 6.83964 87.373 12.882 -47.6275 11.8648 -17.7212 TIMING: 38811000 CPU: 1101.28, 0.00991482/step Wall: 1101.28, 0.00991482/step, 30.8158 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38811000 1905.9298 10494.7436 6934.9556 80.8128 -81471.7203 535.5286 0.0000 0.0000 24370.4871 -37149.2627 309.7033 -61519.7498 -36977.2928 310.3155 27.0219 46.9993 349126.1453 15.9143 16.2042 PRESSURE: 38811500 -178.703 65.4877 -452.09 65.4877 171.549 -125.391 -452.09 -125.391 96.2143 GPRESSURE: 38811500 -96.2602 108.148 -438.329 -37.0295 129.873 -67.3557 -341.102 -86.5743 155.504 PRESSAVG: 38811500 -42.3043 -16.2556 -22.7664 -16.2556 40.2249 2.71048 -22.7664 2.71048 19.4709 GPRESSAVG: 38811500 -42.2491 -16.3643 -21.4644 -15.0797 40.0295 3.95221 -22.2758 2.35722 18.668 TIMING: 38811500 CPU: 1106.24, 0.00991367/step Wall: 1106.24, 0.00991367/step, 30.8109 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38811500 1889.1780 10424.6460 6922.0658 104.1213 -81565.6614 726.4085 0.0000 0.0000 24391.8239 -37107.4179 309.9745 -61499.2418 -36931.9903 310.0703 29.6870 63.0390 351136.8682 5.7971 5.4828 PRESSURE: 38812000 129.048 -140.268 -352.605 -140.268 226.289 303.734 -352.605 303.734 504.946 GPRESSURE: 38812000 359.114 56.4628 -304.922 -298.974 173.863 310.64 -303.442 138.5 437.223 PRESSAVG: 38812000 -44.3568 13.7811 -15.7729 13.7811 -16.5379 7.57284 -15.7729 7.57284 -9.93246 GPRESSAVG: 38812000 -43.4863 13.9099 -17.2885 14.5532 -16.7421 9.21698 -18.3657 9.08613 -10.9454 TIMING: 38812000 CPU: 1111.18, 0.0098963/step Wall: 1111.18, 0.0098963/step, 30.7555 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38812000 1880.3913 10305.1415 6896.3252 89.0850 -81917.5328 989.5480 0.0000 0.0000 24709.4972 -37047.5447 314.0115 -61757.0419 -36861.8792 311.0832 286.7611 323.4001 350488.2830 -23.6090 -23.7246 LDB: ============= START OF LOAD BALANCING ============== 1114.37 LDB: ============== END OF LOAD BALANCING =============== 1114.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1114.37 LDB: ============= START OF LOAD BALANCING ============== 1114.77 LDB: Largest compute 2663 load 0.042651 is 12.9% of average load 0.331020 LDB: Average compute 0.012437 is 3.8% of average load 0.331020 LDB: TIME 1114.77 LOAD: AVG 0.33102 MAX 0.361637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1114.77 LOAD: AVG 0.33102 MAX 0.361637 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1114.78 LOAD: AVG 0.33102 MAX 0.350423 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1114.78 LDB: =============== DONE WITH MIGRATION ================ 1114.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 38812500 -588.345 -346.663 38.5288 -346.663 -50.9761 -98.304 38.5288 -98.304 -759.631 GPRESSURE: 38812500 -464.291 -378.198 93.1499 -271.403 -63.8209 -22.7138 -119.325 102.6 -773.34 PRESSAVG: 38812500 -57.3669 33.5309 50.579 33.5309 86.7069 15.0638 50.579 15.0638 34.4628 GPRESSAVG: 38812500 -56.1192 34.4295 52.3337 33.8009 87.2327 15.1402 49.9391 15.18 34.2825 TIMING: 38812500 CPU: 1116.14, 0.00990957/step Wall: 1116.14, 0.00990957/step, 30.7954 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38812500 1919.8646 10602.3735 6936.7527 88.3687 -81643.6409 548.3295 0.0000 0.0000 24350.1979 -37197.7540 309.4455 -61547.9519 -37020.2907 309.8045 -466.3175 -433.8175 349915.0643 21.2676 21.7987 PRESSURE: 38813000 -78.1491 -7.3817 114.732 -7.3817 97.6749 -43.9822 114.732 -43.9822 87.9601 GPRESSURE: 38813000 -59.447 -34.1965 115.971 9.57275 113.079 -84.1786 201.765 82.4138 107.587 PRESSAVG: 38813000 11.5241 -18.4542 -10.9829 -18.4542 -15.3521 9.01795 -10.9829 9.01795 17.5622 GPRESSAVG: 38813000 10.119 -16.5794 -13.6163 -18.7776 -13.6899 8.72537 -7.91015 10.3029 17.0351 TIMING: 38813000 CPU: 1121.08, 0.00988109/step Wall: 1121.08, 0.00988109/step, 30.7055 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38813000 1892.1843 10340.6182 6929.9803 82.7790 -81811.3531 738.9371 0.0000 0.0000 24411.7060 -37415.1482 310.2271 -61826.8542 -37226.7165 309.5941 35.8286 53.7398 349074.8885 4.5781 4.4881 PRESSURE: 38813500 -579.763 10.4116 127.079 10.4116 -440.812 -157.104 127.079 -157.104 -255.363 GPRESSURE: 38813500 -490.766 99.3106 48.0483 96.3407 -438.449 -185.744 150.701 -212.75 -330.935 PRESSAVG: 38813500 22.7288 -30.6497 45.4934 -30.6497 -17.516 3.92817 45.4934 3.92817 -3.80751 GPRESSAVG: 38813500 23.8543 -33.595 47.1079 -31.3012 -18.0897 4.95652 46.0596 1.57658 -5.29558 TIMING: 38813500 CPU: 1125.99, 0.00982615/step Wall: 1125.99, 0.00982614/step, 30.5334 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38813500 1902.9843 10381.2097 6970.0082 90.3960 -81363.8184 378.8388 0.0000 0.0000 24506.4638 -37133.9176 311.4313 -61640.3814 -36952.6441 309.6354 -425.3127 -420.0500 349809.2628 0.4684 0.1563 LDB: ============= START OF LOAD BALANCING ============== 1130.14 LDB: ============== END OF LOAD BALANCING =============== 1130.14 LDB: =============== DONE WITH MIGRATION ================ 1130.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1130.53 LDB: Largest compute 2547 load 0.042020 is 12.7% of average load 0.330304 LDB: Average compute 0.012466 is 3.8% of average load 0.330304 LDB: TIME 1130.54 LOAD: AVG 0.330304 MAX 0.357139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1130.54 LOAD: AVG 0.330304 MAX 0.357139 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1130.54 LOAD: AVG 0.330304 MAX 0.349441 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1130.54 LDB: =============== DONE WITH MIGRATION ================ 1130.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 38814000 -246.384 34.9086 156.38 34.9086 -31.5674 -180.936 156.38 -180.936 277.17 GPRESSURE: 38814000 -314.853 224.762 203.956 12.9024 76.3935 -251.217 -160.21 -439.482 331.38 PRESSAVG: 38814000 -26.1067 2.14175 -3.87385 2.14175 54.6198 -68.1097 -3.87385 -68.1097 18.5134 GPRESSAVG: 38814000 -27.0503 4.96306 -3.17251 2.09225 55.3113 -66.8824 -2.05393 -67.8043 19.4401 TIMING: 38814000 CPU: 1130.91, 0.00984262/step Wall: 1130.91, 0.00984262/step, 30.5832 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38814000 1902.2989 10367.4896 6867.0511 85.7025 -81344.5250 481.6270 0.0000 0.0000 24495.3222 -37145.0338 311.2897 -61640.3560 -36969.2614 309.7291 -0.2606 30.9736 350380.3798 15.6755 15.9004 PRESSURE: 38814500 421.357 -349.54 -140.141 -349.54 596.322 -53.9806 -140.141 -53.9806 355.076 GPRESSURE: 38814500 549.301 -344.158 -140.202 -302.633 446.217 50.8197 -75.411 -201.335 454.211 PRESSAVG: 38814500 -47.6992 31.4164 -40.1857 31.4164 25.0687 -4.80501 -40.1857 -4.80501 4.53579 GPRESSAVG: 38814500 -46.4025 32.2919 -40.148 29.2203 26.0521 -6.22498 -39.1983 -5.52776 3.0955 TIMING: 38814500 CPU: 1135.84, 0.00984384/step Wall: 1135.84, 0.00984384/step, 30.5856 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38814500 1862.1981 10506.6577 6908.8601 98.0865 -81290.2733 529.9402 0.0000 0.0000 24448.5456 -36935.9852 310.6953 -61384.5307 -36760.1247 310.0472 457.5849 483.2433 351139.3172 -6.0316 -5.7516 WRITING COORDINATES TO DCD FILE AT STEP 38815000 WRITING COORDINATES TO RESTART FILE AT STEP 38815000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38815000 -432.141 -252.475 -445.393 -252.475 -417.759 -379.881 -445.393 -379.881 0.75806 GPRESSURE: 38815000 -446.798 -88.5489 -195.503 -342.47 -456.617 -463.843 -260.803 -270.205 65.7808 PRESSAVG: 38815000 10.6365 18.1362 -12.5319 18.1362 45.8157 -0.676012 -12.5319 -0.676012 -14.851 GPRESSAVG: 38815000 12.6475 19.4999 -13.9119 18.2283 45.247 -1.62923 -10.7261 1.09126 -14.0666 TIMING: 38815000 CPU: 1140.78, 0.00988351/step Wall: 1140.78, 0.00988351/step, 30.7075 hours remaining, 3776.113281 MB of memory 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 1920.1706 10412.6400 6897.2020 89.5597 -80963.1682 245.6489 0.0000 0.0000 24439.4977 -36958.4491 310.5803 -61397.9468 -36780.1442 310.8330 -283.0475 -279.2116 349452.3010 13.8671 14.6093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38815000 WRITING VELOCITIES TO RESTART FILE AT STEP 38815000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1145.93 LDB: ============== END OF LOAD BALANCING =============== 1145.93 LDB: =============== DONE WITH MIGRATION ================ 1145.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1146.33 LDB: Largest compute 2663 load 0.045481 is 13.6% of average load 0.333748 LDB: Average compute 0.012499 is 3.7% of average load 0.333748 LDB: TIME 1146.33 LOAD: AVG 0.333748 MAX 0.358911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1146.34 LOAD: AVG 0.333748 MAX 0.358911 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1146.34 LOAD: AVG 0.333748 MAX 0.353488 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1146.34 LDB: =============== DONE WITH MIGRATION ================ 1146.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 38815500 -767.098 -235.428 -127.898 -235.428 -214.071 -278.252 -127.898 -278.252 -210.207 GPRESSURE: 38815500 -867.773 -94.4278 100.106 -165.525 -227.012 -324.724 -290.408 -172.835 -57.6479 PRESSAVG: 38815500 -64.5356 0.294617 13.7414 0.294617 28.1497 -35.1561 13.7414 -35.1561 33.9739 GPRESSAVG: 38815500 -66.0448 1.63355 12.3575 -1.40631 29.6543 -33.7138 12.5239 -34.2855 33.8518 TIMING: 38815500 CPU: 1145.73, 0.00990685/step Wall: 1145.73, 0.00990686/step, 30.7787 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38815500 1888.4887 10477.7823 6875.4537 89.6282 -80989.5768 413.8495 0.0000 0.0000 24442.1112 -36802.2631 310.6135 -61244.3743 -36622.7886 311.2065 -397.1252 -384.1444 352123.7226 -0.8040 -0.8463 PRESSURE: 38816000 31.9322 -319.401 -376.125 -319.401 -368.866 128.457 -376.125 128.457 201.728 GPRESSURE: 38816000 58.9685 -316.479 -322.004 -512.645 -341.185 236.689 -365.073 181.32 313.977 PRESSAVG: 38816000 -108.012 11.7429 15.9714 11.7429 -5.83231 19.815 15.9714 19.815 -5.94537 GPRESSAVG: 38816000 -107.289 12.8901 14.7998 11.3969 -7.02929 20.3238 14.5641 17.4233 -6.10954 TIMING: 38816000 CPU: 1150.67, 0.00987039/step Wall: 1150.67, 0.00987039/step, 30.664 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38816000 1852.6143 10404.6184 6934.7453 86.7658 -81307.2746 516.7786 0.0000 0.0000 24392.0313 -37119.7208 309.9771 -61511.7522 -36935.2837 311.3307 -45.0687 10.5868 350289.2155 -39.9299 -40.1427 PRESSURE: 38816500 112.569 334.709 -117.587 334.709 -95.9841 58.1302 -117.587 58.1302 157.385 GPRESSURE: 38816500 -6.30163 305.766 -17.2373 445.893 0.525498 28.3541 55.2002 52.8707 238.559 PRESSAVG: 38816500 -23.7881 -2.61225 86.6369 -2.61225 28.9609 -18.914 86.6369 -18.914 -18.186 GPRESSAVG: 38816500 -24.8572 -5.46907 87.4967 -2.8417 29.6881 -18.4506 89.4843 -17.459 -16.4792 TIMING: 38816500 CPU: 1155.61, 0.00987842/step Wall: 1155.61, 0.00987842/step, 30.6876 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38816500 1854.9422 10419.4441 6965.2522 88.1079 -81716.8686 724.2696 0.0000 0.0000 24234.3668 -37430.4857 307.9735 -61664.8526 -37250.0533 308.6524 57.9898 77.5942 350062.9955 -4.3377 -3.8828 LDB: ============= START OF LOAD BALANCING ============== 1161.77 LDB: ============== END OF LOAD BALANCING =============== 1161.77 LDB: =============== DONE WITH MIGRATION ================ 1161.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1162.17 LDB: Largest compute 2658 load 0.041600 is 12.5% of average load 0.332352 LDB: Average compute 0.012481 is 3.8% of average load 0.332352 LDB: TIME 1162.17 LOAD: AVG 0.332352 MAX 0.36278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1162.18 LOAD: AVG 0.332352 MAX 0.36278 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1162.18 LOAD: AVG 0.332352 MAX 0.351804 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1162.18 LDB: =============== DONE WITH MIGRATION ================ 1162.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 38817000 -373.469 -50.466 104.04 -50.466 262.647 141.539 104.04 141.539 30.4171 GPRESSURE: 38817000 -415.302 -60.1298 116.651 -135.015 317.946 59.0498 -40.2506 273.462 -6.86391 PRESSAVG: 38817000 -10.4578 -15.2157 -5.05998 -15.2157 10.7748 35.9729 -5.05998 35.9729 3.23499 GPRESSAVG: 38817000 -10.4804 -14.3325 -4.66903 -14.0291 11.7074 36.6301 -5.01478 36.1979 2.36995 TIMING: 38817000 CPU: 1160.58, 0.00995502/step Wall: 1160.58, 0.00995502/step, 30.9242 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38817000 1882.8999 10546.6063 6925.2047 83.2366 -81564.8327 533.2152 0.0000 0.0000 24457.6897 -37135.9803 310.8115 -61593.6700 -36960.8471 309.8406 -26.8017 -34.7399 348722.9803 1.1840 1.1990 PRESSURE: 38817500 -19.5725 42.8932 -253.277 42.8932 0.195752 138.142 -253.277 138.142 -156.822 GPRESSURE: 38817500 55.9404 4.92302 -140.273 290.986 22.1078 114.824 -471.682 74.0759 -160.373 PRESSAVG: 38817500 40.1977 5.52268 21.3285 5.52268 5.82853 -11.8218 21.3285 -11.8218 6.52329 GPRESSAVG: 38817500 37.8952 5.20865 21.5447 6.23534 5.46064 -13.783 23.4601 -11.6867 5.22566 TIMING: 38817500 CPU: 1165.49, 0.00980669/step Wall: 1165.49, 0.00980669/step, 30.462 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38817500 1895.8755 10476.2958 6916.7912 94.3000 -81421.5328 594.3486 0.0000 0.0000 24288.8417 -37155.0800 308.6658 -61443.9216 -36977.0824 310.1832 -58.7331 -27.4415 350113.3152 17.5165 16.1938 PRESSURE: 38818000 -347.797 92.1641 -20.115 92.1641 -386.492 -123.998 -20.115 -123.998 -10.7393 GPRESSURE: 38818000 -398.722 79.2743 -28.5773 165.503 -244.845 -70.416 -9.72188 -122.744 41.9994 PRESSAVG: 38818000 -42.1755 26.7298 10.6706 26.7298 -32.5572 -14.2881 10.6706 -14.2881 6.75411 GPRESSAVG: 38818000 -41.7545 26.4714 10.0973 26.3786 -34.2846 -14.4289 12.7911 -14.8686 7.91389 TIMING: 38818000 CPU: 1170.4, 0.00982945/step Wall: 1170.4, 0.00982945/step, 30.5314 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38818000 1913.8420 10499.9380 6948.6176 101.6065 -81480.1074 678.6969 0.0000 0.0000 24209.1314 -37128.2751 307.6528 -61337.4065 -36955.4222 309.7071 -248.3429 -200.5224 349340.2100 -22.6595 -22.7084 PRESSURE: 38818500 -215.01 18.7512 31.4642 18.7512 -484.864 54.277 31.4642 54.277 -40.2537 GPRESSURE: 38818500 -142.702 -39.2304 -21.9747 -80.4593 -530.657 170.288 72.9906 127.84 38.784 PRESSAVG: 38818500 -2.46247 -0.701927 -27.8797 -0.701927 -0.0114537 -30.5363 -27.8797 -30.5363 40.1148 GPRESSAVG: 38818500 -1.51234 0.634192 -29.8312 -2.48919 0.168757 -30.037 -30.5147 -30.0991 37.9745 TIMING: 38818500 CPU: 1175.31, 0.00980926/step Wall: 1175.31, 0.00980926/step, 30.4673 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38818500 1969.4036 10540.0414 6943.7981 92.3282 -81458.7085 450.4864 0.0000 0.0000 24331.3740 -37131.2767 309.2063 -61462.6507 -36955.1350 310.6589 -246.7091 -211.5251 349051.7388 12.5470 12.2103 LDB: ============= START OF LOAD BALANCING ============== 1177.49 LDB: ============== END OF LOAD BALANCING =============== 1177.49 LDB: =============== DONE WITH MIGRATION ================ 1177.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1177.89 LDB: Largest compute 100 load 0.040863 is 12.2% of average load 0.333890 LDB: Average compute 0.012490 is 3.7% of average load 0.333890 LDB: TIME 1177.89 LOAD: AVG 0.33389 MAX 0.365784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1177.9 LOAD: AVG 0.33389 MAX 0.365784 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1177.9 LOAD: AVG 0.33389 MAX 0.353761 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1177.9 LDB: =============== DONE WITH MIGRATION ================ 1177.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 38819000 -371.647 -257.678 23.8344 -257.678 -326.938 -109.92 23.8344 -109.92 -166.352 GPRESSURE: 38819000 -268.339 -180.043 -1.69496 -213.244 -280.737 -139.931 112.06 34.5838 -264.743 PRESSAVG: 38819000 10.0605 40.8283 26.7378 40.8283 9.85718 -7.14659 26.7378 -7.14659 10.5793 GPRESSAVG: 38819000 11.1715 40.0708 27.602 42.0515 8.60531 -5.73641 26.9204 -7.55821 10.6035 TIMING: 38819000 CPU: 1180.28, 0.00995036/step Wall: 1180.28, 0.00995037/step, 30.9042 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38819000 1885.1789 10605.6811 6910.5777 79.1805 -81377.2968 452.7432 0.0000 0.0000 24300.1277 -37143.8076 308.8092 -61443.9352 -36977.0734 310.7465 -288.3120 -271.2734 350461.0131 10.1656 10.1268 PRESSURE: 38819500 39.1743 266.359 -136.235 266.359 176.142 261.79 -136.235 261.79 134.484 GPRESSURE: 38819500 -75.5651 188.942 -16.5773 230.981 196.681 234.585 21.8235 202.673 194.317 PRESSAVG: 38819500 -24.9747 -27.4376 20.0646 -27.4376 -12.8228 -11.3106 20.0646 -11.3106 -4.90521 GPRESSAVG: 38819500 -24.8959 -26.7651 18.1075 -29.5681 -15.8444 -12.3937 21.7352 -11.1003 -4.06619 TIMING: 38819500 CPU: 1185.25, 0.00992829/step Wall: 1185.25, 0.00992829/step, 30.8342 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38819500 1897.4171 10556.3387 6914.6248 99.7860 -81376.8264 519.8989 0.0000 0.0000 24564.3379 -36824.4229 312.1668 -61388.7608 -36644.2499 311.4780 116.6000 105.1442 349352.3596 -14.2342 -14.9355 WRITING COORDINATES TO DCD FILE AT STEP 38820000 WRITING COORDINATES TO RESTART FILE AT STEP 38820000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38820000 -27.2489 -65.7435 443.686 -65.7435 -119.708 254.122 443.686 254.122 -583.006 GPRESSURE: 38820000 86.9635 -139.489 435.805 -6.89912 -221.273 166.149 453.185 90.4458 -470.955 PRESSAVG: 38820000 1.88255 -40.2653 27.6444 -40.2653 -30.8103 35.1018 27.6444 35.1018 14.4453 GPRESSAVG: 38820000 1.50076 -40.0118 29.187 -40.871 -29.6566 34.5646 30.6873 33.1349 14.0532 TIMING: 38820000 CPU: 1190.19, 0.00988622/step Wall: 1190.19, 0.00988622/step, 30.7022 hours remaining, 3776.113281 MB of memory 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 1941.3253 10391.2973 6881.6668 87.9439 -81470.6572 571.9449 0.0000 0.0000 24420.1275 -37176.3514 310.3342 -61596.4788 -36998.9961 310.2887 -243.3211 -201.7549 349338.7867 -4.8275 -4.7009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38820000 WRITING VELOCITIES TO RESTART FILE AT STEP 38820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1193.36 LDB: ============== END OF LOAD BALANCING =============== 1193.36 LDB: =============== DONE WITH MIGRATION ================ 1193.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1193.75 LDB: Largest compute 2694 load 0.039417 is 11.9% of average load 0.330551 LDB: Average compute 0.012477 is 3.8% of average load 0.330551 LDB: TIME 1193.76 LOAD: AVG 0.330551 MAX 0.357159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1193.76 LOAD: AVG 0.330551 MAX 0.357159 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1193.76 LOAD: AVG 0.330551 MAX 0.34914 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1193.76 LDB: =============== DONE WITH MIGRATION ================ 1193.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 38820500 -422.495 64.3875 -15.4351 64.3875 -146.974 -71.1257 -15.4351 -71.1257 376.844 GPRESSURE: 38820500 -280.446 -153.728 -35.0838 78.39 -181.265 56.257 13.9761 40.3558 357.511 PRESSAVG: 38820500 5.64748 20.8819 71.2057 20.8819 22.7043 26.5882 71.2057 26.5882 13.733 GPRESSAVG: 38820500 5.38649 22.9669 71.1123 21.8236 19.9912 26.8507 71.3352 24.9383 14.9001 TIMING: 38820500 CPU: 1195.12, 0.00985523/step Wall: 1195.12, 0.00985523/step, 30.6046 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38820500 1885.9321 10383.0699 6893.1447 82.2531 -81382.3143 689.9770 0.0000 0.0000 24609.6770 -36838.2605 312.7430 -61447.9375 -36658.2234 310.7153 -64.2086 -34.7334 351242.8022 14.0283 13.4259 PRESSURE: 38821000 432.466 -144.184 220.939 -144.184 333.227 411.698 220.939 411.698 -313.17 GPRESSURE: 38821000 387.979 -38.6718 342.119 -311.049 400.94 257.889 209.125 304.14 -317.105 PRESSAVG: 38821000 -25.6407 20.4102 100.013 20.4102 -22.2847 -20.5985 100.013 -20.5985 -7.13844 GPRESSAVG: 38821000 -26.6228 20.3761 100.187 19.782 -21.3704 -22.1081 98.6924 -19.839 -7.27016 TIMING: 38821000 CPU: 1200.08, 0.00993298/step Wall: 1200.08, 0.00993298/step, 30.8447 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38821000 1940.4730 10431.1053 6871.7020 90.2320 -81574.4255 685.1585 0.0000 0.0000 24684.3583 -36871.3963 313.6920 -61555.7546 -36686.5919 311.3435 150.8410 157.2711 349547.3341 -18.3546 -18.4211 PRESSURE: 38821500 43.5314 -44.9996 109.583 -44.9996 -298.159 329.973 109.583 329.973 -165.981 GPRESSURE: 38821500 297.232 -74.7669 192.532 -124.857 -405.8 220.081 -80.1565 244.443 -227.626 PRESSAVG: 38821500 -22.1396 -6.11134 23.2614 -6.11133 72.6439 -3.21839 23.2614 -3.21839 -15.6891 GPRESSAVG: 38821500 -21.5449 -7.52219 23.8585 -5.93721 73.5625 -2.53036 24.5211 -3.16674 -15.4443 TIMING: 38821500 CPU: 1205.03, 0.00990249/step Wall: 1205.03, 0.00990249/step, 30.7486 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38821500 1883.9906 10316.2513 6822.0715 86.6779 -81392.9501 613.2081 0.0000 0.0000 24458.2641 -37212.4866 310.8188 -61670.7507 -37026.3135 309.8179 -140.2029 -112.0645 350198.9189 11.6050 12.1911 LDB: ============= START OF LOAD BALANCING ============== 1209.23 LDB: ============== END OF LOAD BALANCING =============== 1209.23 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1209.23 LDB: ============= START OF LOAD BALANCING ============== 1209.63 LDB: Largest compute 100 load 0.040776 is 12.3% of average load 0.331275 LDB: Average compute 0.012478 is 3.8% of average load 0.331275 LDB: TIME 1209.63 LOAD: AVG 0.331275 MAX 0.355978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1209.63 LOAD: AVG 0.331275 MAX 0.355978 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1209.63 LOAD: AVG 0.331275 MAX 0.350904 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1209.64 LDB: =============== DONE WITH MIGRATION ================ 1209.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 38822000 -753.994 138.622 -131.054 138.622 332.26 -0.925442 -131.054 -0.925442 20.3468 GPRESSURE: 38822000 -619.69 202.151 -136.354 214.058 254.062 -85.605 -417.578 54.9598 4.62426 PRESSAVG: 38822000 -16.3059 1.44059 -15.5601 1.44059 -8.87134 -26.083 -15.5601 -26.083 25.2354 GPRESSAVG: 38822000 -17.4296 1.36656 -15.8853 -0.0325735 -9.35532 -26.0538 -18.5139 -28.336 25.2717 TIMING: 38822000 CPU: 1210.02, 0.00996321/step Wall: 1210.02, 0.00996321/step, 30.9358 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38822000 1876.2207 10548.1093 6848.2085 84.2796 -81543.0147 577.2444 0.0000 0.0000 24343.9080 -37265.0442 309.3656 -61608.9522 -37090.0333 310.2625 -133.7957 -120.3346 350375.0591 0.0194 -0.5044 PRESSURE: 38822500 66.3689 315.989 86.652 315.989 437.759 -308.827 86.652 -308.827 -14.8939 GPRESSURE: 38822500 139.312 331.918 165.504 307.974 407.649 -369.938 300.065 -322.725 -0.858786 PRESSAVG: 38822500 3.92241 -8.10491 16.8168 -8.10491 4.07998 -26.7897 16.8168 -26.7897 17.9076 GPRESSAVG: 38822500 6.15739 -8.23441 16.8951 -6.45432 3.66898 -29.0143 17.5297 -27.6376 18.5807 TIMING: 38822500 CPU: 1214.94, 0.00984632/step Wall: 1214.94, 0.00984632/step, 30.5715 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38822500 1856.1736 10459.9595 6960.8234 94.3065 -81578.9154 686.9986 0.0000 0.0000 24386.7130 -37133.9409 309.9095 -61520.6539 -36956.0273 309.7160 163.0778 182.0339 349902.4633 8.6367 9.4690 PRESSURE: 38823000 -247.966 292.05 342.3 292.05 -237.425 -2.65222 342.3 -2.65222 -353.583 GPRESSURE: 38823000 -247.809 252.744 325.352 259.148 -87.8851 -152.627 367.778 -233.711 -418.799 PRESSAVG: 38823000 -34.4525 31.3536 -7.32505 31.3536 112.576 -48.1892 -7.32505 -48.1892 -11.2954 GPRESSAVG: 38823000 -34.8846 32.2168 -8.39983 30.107 111.338 -48.4852 -8.94496 -47.7113 -9.15955 TIMING: 38823000 CPU: 1219.87, 0.00986195/step Wall: 1219.87, 0.00986195/step, 30.6186 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38823000 1925.7873 10470.8835 6922.6925 91.9501 -81418.3742 534.8314 0.0000 0.0000 24629.4163 -36842.8130 312.9938 -61472.2293 -36666.8852 311.1699 -279.6578 -251.4979 350206.8919 22.2760 22.4314 LDB: ============= START OF LOAD BALANCING ============== 1225.01 LDB: ============== END OF LOAD BALANCING =============== 1225.01 LDB: =============== DONE WITH MIGRATION ================ 1225.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1225.41 LDB: Largest compute 98 load 0.041587 is 12.6% of average load 0.330332 LDB: Average compute 0.012461 is 3.8% of average load 0.330332 LDB: TIME 1225.41 LOAD: AVG 0.330332 MAX 0.359607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1225.41 LOAD: AVG 0.330332 MAX 0.359607 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1225.42 LOAD: AVG 0.330332 MAX 0.349448 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1225.42 LDB: =============== DONE WITH MIGRATION ================ 1225.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 38823500 -286.559 -88.4761 -259.199 -88.4761 126.877 116.364 -259.199 116.364 -724.224 GPRESSURE: 38823500 -189.928 -74.599 -344.576 -280.153 109.564 173.312 -131.018 325.884 -698.816 PRESSAVG: 38823500 -37.9503 -44.4354 -5.63014 -44.4354 6.29322 -55.4616 -5.63014 -55.4616 3.79458 GPRESSAVG: 38823500 -37.0516 -45.8296 -6.80418 -47.9179 6.22053 -52.9799 -2.82368 -54.6922 2.14334 TIMING: 38823500 CPU: 1224.81, 0.0098756/step Wall: 1224.81, 0.0098756/step, 30.6596 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38823500 1934.9369 10414.6970 6966.4595 83.3877 -81349.8655 407.1593 0.0000 0.0000 24602.4919 -36940.7333 312.6517 -61543.2252 -36767.6474 311.4620 -294.6353 -259.7268 348569.7662 -9.2875 -9.5626 PRESSURE: 38824000 -213.702 100.314 -203.798 100.314 -40.9302 30.866 -203.798 30.866 117.999 GPRESSURE: 38824000 -201.096 -11.3472 -292.104 74.8325 106.315 -30.5581 -45.1845 187.68 13.4515 PRESSAVG: 38824000 -26.3579 -14.1149 26.0665 -14.1149 18.9241 -39.0208 26.0665 -39.0208 22.0888 GPRESSAVG: 38824000 -24.9924 -12.6677 25.1869 -13.2007 17.4967 -40.6229 24.1516 -40.1948 21.6083 TIMING: 38824000 CPU: 1229.76, 0.00991338/step Wall: 1229.76, 0.00991338/step, 30.7755 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38824000 1911.8015 10538.9986 6859.6597 84.0790 -81421.7324 555.9225 0.0000 0.0000 24481.4072 -36989.8638 311.1129 -61471.2711 -36822.5612 310.5275 -45.5445 -27.1097 349831.0768 4.8850 4.7042 PRESSURE: 38824500 -15.2307 8.04071 -61.3476 8.04071 194.675 -337.821 -61.3476 -337.821 294.046 GPRESSURE: 38824500 31.7 -183.382 2.43637 -70.9697 254.8 -95.9355 -56.7062 -288.145 252.711 PRESSAVG: 38824500 39.1058 38.6364 -49.282 38.6364 48.0991 13.6135 -49.282 13.6135 -18.7523 GPRESSAVG: 38824500 37.9855 38.3387 -46.8078 39.2826 48.5746 15.1939 -47.1166 12.5652 -19.1183 TIMING: 38824500 CPU: 1234.71, 0.00988741/step Wall: 1234.71, 0.00988741/step, 30.6935 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38824500 1897.1491 10461.6297 6946.5849 82.6685 -81668.4928 624.3314 0.0000 0.0000 24348.3966 -37307.7325 309.4226 -61656.1291 -37120.3742 310.6593 157.8299 179.7372 348287.8318 22.8175 22.4806 LDB: ============= START OF LOAD BALANCING ============== 1240.85 LDB: ============== END OF LOAD BALANCING =============== 1240.85 LDB: =============== DONE WITH MIGRATION ================ 1240.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1241.25 LDB: Largest compute 98 load 0.040749 is 12.3% of average load 0.332193 LDB: Average compute 0.012533 is 3.8% of average load 0.332193 LDB: TIME 1241.25 LOAD: AVG 0.332193 MAX 0.35633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1241.25 LOAD: AVG 0.332193 MAX 0.35633 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1241.25 LOAD: AVG 0.332193 MAX 0.350849 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1241.26 LDB: =============== DONE WITH MIGRATION ================ 1241.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 38825000 314.253 256.243 377.409 256.243 131.752 164.48 377.409 164.48 -275.011 GPRESSURE: 38825000 351.939 7.67555 561.894 73.3043 161.93 247.349 344.882 281.889 -257.035 PRESSAVG: 38825000 -5.30402 -1.91374 62.2134 -1.91374 27.2169 30.4693 62.2134 30.4693 -13.4238 GPRESSAVG: 38825000 -4.01797 -1.80265 61.7664 -1.42144 25.4965 29.9748 61.6578 29.8745 -14.4597 TIMING: 38825000 CPU: 1239.67, 0.0099161/step Wall: 1239.67, 0.0099161/step, 30.7812 hours remaining, 3776.113281 MB of memory 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 1894.3875 10233.6133 6846.3702 91.0833 -81534.4910 590.8933 0.0000 0.0000 24337.3006 -37540.8428 309.2816 -61878.1434 -37361.5793 309.0730 56.9979 85.6113 347739.9184 2.8297 2.3396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38825000 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: 38825500 325.144 -160.983 167.082 -160.983 140.794 26.6712 167.082 26.6712 271.415 GPRESSURE: 38825500 299.255 -103.946 43.1501 -22.5162 286.604 -16.6738 346.483 -41.1716 208.284 PRESSAVG: 38825500 37.2318 17.2931 -31.7333 17.2931 13.7416 6.61827 -31.7333 6.61827 1.39972 GPRESSAVG: 38825500 36.3745 15.8962 -30.9516 18.0106 15.9344 7.99686 -30.7331 6.18031 -0.0326591 TIMING: 38825500 CPU: 1244.6, 0.00987555/step Wall: 1244.6, 0.00987555/step, 30.654 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38825500 1894.5370 10477.4624 6840.5275 94.4218 -81494.5730 542.6856 0.0000 0.0000 24290.5907 -37354.3479 308.6880 -61644.9386 -37184.8578 308.3852 245.7842 264.7142 349411.4846 17.4577 17.4254 PRESSURE: 38826000 -442.922 170.126 192.738 170.126 -480.123 -89.055 192.738 -89.055 -258.027 GPRESSURE: 38826000 -455.065 107.412 206.317 253.619 -367.694 -83.3308 56.4204 23.4459 -249.728 PRESSAVG: 38826000 67.0965 13.8172 -38.9801 13.8172 -31.121 -30.9416 -38.9801 -30.9416 9.30844 GPRESSAVG: 38826000 65.6496 12.1394 -38.6099 14.0174 -31.1132 -30.9623 -40.4139 -32.0104 9.47872 TIMING: 38826000 CPU: 1249.55, 0.00990219/step Wall: 1249.55, 0.00990219/step, 30.7353 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38826000 1885.1121 10418.0157 6862.8305 91.3313 -81312.4563 343.3426 0.0000 0.0000 24483.1054 -37228.7188 311.1345 -61711.8242 -37043.4829 309.5096 -393.6906 -357.4956 350219.9126 15.0947 14.6717 PRESSURE: 38826500 -155.109 -31.8075 -3.69961 -31.8075 -82.8032 204.007 -3.69961 204.007 174.946 GPRESSURE: 38826500 -14.3548 -100.478 87.0381 -48.1123 -169.974 104.26 -160.53 103.882 203.822 PRESSAVG: 38826500 -44.2993 -4.54195 -5.8489 -4.54195 38.9631 2.5615 -5.8489 2.5615 8.80484 GPRESSAVG: 38826500 -43.7838 -2.09203 -6.37178 -1.85847 38.1824 3.55898 -5.96567 0.947523 7.47163 TIMING: 38826500 CPU: 1254.5, 0.00989663/step Wall: 1254.5, 0.00989662/step, 30.7166 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38826500 1939.9227 10400.3377 6844.7189 98.2656 -81214.9780 430.5678 0.0000 0.0000 24575.4344 -36925.7308 312.3078 -61501.1652 -36742.6462 309.7759 -20.9885 6.4979 350392.7377 1.1562 0.6234 LDB: ============= START OF LOAD BALANCING ============== 1256.7 LDB: ============== END OF LOAD BALANCING =============== 1256.7 LDB: =============== DONE WITH MIGRATION ================ 1256.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1257.09 LDB: Largest compute 91 load 0.041682 is 12.6% of average load 0.330433 LDB: Average compute 0.012436 is 3.8% of average load 0.330433 LDB: TIME 1257.09 LOAD: AVG 0.330433 MAX 0.357215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1257.09 LOAD: AVG 0.330433 MAX 0.357215 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1257.1 LOAD: AVG 0.330433 MAX 0.350026 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1257.1 LDB: =============== DONE WITH MIGRATION ================ 1257.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 38827000 -415.833 -159.327 234.045 -159.327 218.179 183.99 234.045 183.99 547.657 GPRESSURE: 38827000 -248.329 -12.8969 193.884 -55.0962 85.4855 54.1349 333.048 287.876 536.466 PRESSAVG: 38827000 -23.2026 -18.5543 54.3184 -18.5543 29.2624 -26.3301 54.3184 -26.3301 -10.3158 GPRESSAVG: 38827000 -23.9883 -19.4352 56.0087 -16.7044 29.3597 -25.7083 53.1324 -25.2888 -11.7953 TIMING: 38827000 CPU: 1259.45, 0.00989296/step Wall: 1259.45, 0.00989297/step, 30.7039 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38827000 1935.1514 10410.0745 6871.6578 85.0713 -81209.5527 527.5590 0.0000 0.0000 24395.0921 -36984.9465 310.0160 -61380.0386 -36801.9643 310.8307 116.6674 124.5411 350781.5052 -1.4187 -2.1413 PRESSURE: 38827500 9.94211 135.386 -142.58 135.386 -299.374 120.195 -142.58 120.195 -4.99805 GPRESSURE: 38827500 -1.9088 6.06656 -30.1915 237.762 -331.24 120.008 6.99439 242.59 151.033 PRESSAVG: 38827500 51.276 -0.480042 -23.1693 -0.480042 -39.4333 -32.1519 -23.1693 -32.1519 -1.30746 GPRESSAVG: 38827500 49.9466 -0.982823 -23.1895 -1.06277 -38.5616 -32.8723 -23.2406 -31.543 0.0597379 TIMING: 38827500 CPU: 1264.36, 0.00981315/step Wall: 1264.36, 0.00981315/step, 30.4548 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38827500 1919.4012 10365.1013 6847.9634 88.1633 -81411.0559 605.4054 0.0000 0.0000 24653.8081 -36931.2131 313.3038 -61585.0213 -36747.3218 310.7302 -98.1433 -60.7051 349682.8823 3.5117 3.8149 PRESSURE: 38828000 255.226 17.8705 174.411 17.8705 -652.218 -489.206 174.411 -489.206 26.5339 GPRESSURE: 38828000 51.9292 103.921 128.161 99.7495 -307.559 -412.104 60.5146 -454.941 -62.4003 PRESSAVG: 38828000 -8.14612 -15.8911 -20.5444 -15.8911 56.7534 -22.9052 -20.5444 -22.9052 0.965821 GPRESSAVG: 38828000 -8.87273 -14.2031 -19.2177 -16.4238 55.6978 -23.6107 -18.8701 -22.6022 0.752063 TIMING: 38828000 CPU: 1269.3, 0.0098876/step Wall: 1269.3, 0.0098876/step, 30.6845 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38828000 1920.1249 10431.5296 6890.7812 86.1677 -81472.1035 673.7055 0.0000 0.0000 24393.4201 -37076.3744 309.9948 -61469.7945 -36894.7107 310.9561 -123.4861 -106.0102 350116.6323 16.5244 15.8591 LDB: ============= START OF LOAD BALANCING ============== 1272.48 LDB: ============== END OF LOAD BALANCING =============== 1272.48 LDB: =============== DONE WITH MIGRATION ================ 1272.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1272.88 LDB: Largest compute 2561 load 0.041430 is 12.5% of average load 0.331520 LDB: Average compute 0.012499 is 3.8% of average load 0.331520 LDB: TIME 1272.88 LOAD: AVG 0.33152 MAX 0.359289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1272.88 LOAD: AVG 0.33152 MAX 0.359289 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1272.89 LOAD: AVG 0.33152 MAX 0.351133 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1272.89 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1272.89 PRESSURE: 38828500 -432.301 253.827 95.1692 253.827 -604.092 -393.388 95.1692 -393.388 23.999 GPRESSURE: 38828500 -438.682 187.131 136.201 254.248 -421.335 -248.264 141.335 -228.625 -111.188 PRESSAVG: 38828500 8.01412 -26.808 6.85387 -26.808 12.0065 79.7569 6.85387 79.7569 -1.28046 GPRESSAVG: 38828500 7.54454 -26.3326 8.23992 -28.4061 11.3415 79.9591 5.14407 82.7441 -2.37521 TIMING: 38828500 CPU: 1274.28, 0.0099511/step Wall: 1274.28, 0.00995109/step, 30.8802 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38828500 1926.0514 10452.6357 6857.2457 104.4318 -81435.0393 648.3801 0.0000 0.0000 24316.1599 -37130.1348 309.0129 -61446.2947 -36952.3742 310.2225 -337.4646 -323.7349 350929.6126 6.2467 5.5036 PRESSURE: 38829000 216.569 -47.7454 215.976 -47.7454 362.834 65.4412 215.976 65.4412 -205.525 GPRESSURE: 38829000 371.706 -16.3896 112.685 -76.6922 74.7768 137.44 -45.0832 55.6995 -79.5847 PRESSAVG: 38829000 18.1808 -80.6303 21.0839 -80.6303 3.5221 75.6985 21.0839 75.6985 -0.763106 GPRESSAVG: 38829000 19.2594 -82.2998 20.1969 -81.6091 0.939352 76.0618 23.8059 72.7113 -0.231787 TIMING: 38829000 CPU: 1279.23, 0.00990881/step Wall: 1279.23, 0.00990881/step, 30.7476 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38829000 1947.9456 10322.4330 6922.3529 98.1800 -81496.1293 727.9553 0.0000 0.0000 24317.7807 -37159.4818 309.0335 -61477.2625 -36978.4912 309.5431 124.6259 122.2992 349208.3946 6.9799 6.6557 PRESSURE: 38829500 -173.732 -85.0856 -333.695 -85.0856 -210.477 159.001 -333.695 159.001 -101.867 GPRESSURE: 38829500 -48.3297 -246.626 -306.723 -40.2298 -379.435 218.882 -288.587 95.8507 6.71017 PRESSAVG: 38829500 -22.8272 -40.5297 -42.16 -40.5297 -40.4763 56.4214 -42.16 56.4214 5.6861 GPRESSAVG: 38829500 -22.0976 -43.0737 -41.5697 -38.2187 -39.9525 58.7644 -42.7586 56.0626 4.46431 TIMING: 38829500 CPU: 1284.18, 0.00990031/step Wall: 1284.18, 0.00990031/step, 30.7198 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38829500 1925.7309 10366.9036 6871.8577 84.0819 -81586.0552 686.0895 0.0000 0.0000 24367.4017 -37283.9900 309.6641 -61651.3916 -37100.8528 309.5940 -162.0252 -140.3514 349208.9756 -19.2058 -19.1952 LDB: ============= START OF LOAD BALANCING ============== 1288.33 LDB: ============== END OF LOAD BALANCING =============== 1288.33 LDB: =============== DONE WITH MIGRATION ================ 1288.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1288.73 LDB: Largest compute 77 load 0.039885 is 12.1% of average load 0.330948 LDB: Average compute 0.012446 is 3.8% of average load 0.330948 LDB: TIME 1288.73 LOAD: AVG 0.330948 MAX 0.358763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1288.73 LOAD: AVG 0.330948 MAX 0.358763 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1288.73 LOAD: AVG 0.330948 MAX 0.350432 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1288.74 LDB: =============== DONE WITH MIGRATION ================ 1288.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 38830000 323.898 63.8982 0.422615 63.8982 -103.067 -240.953 0.422615 -240.953 4.68219 GPRESSURE: 38830000 347.962 51.1286 205.942 52.1442 -42.6312 -221.109 -103.859 -286.092 8.73109 PRESSAVG: 38830000 -21.3066 3.84622 -30.944 3.84622 34.7323 -27.4338 -30.944 -27.4338 -9.94262 GPRESSAVG: 38830000 -19.7766 5.01557 -30.706 4.34277 34.4136 -27.5478 -27.9161 -26.0031 -8.87556 TIMING: 38830000 CPU: 1289.11, 0.00985354/step Wall: 1289.11, 0.00985354/step, 30.5733 hours remaining, 3776.113281 MB of memory 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 1933.1720 10381.3020 6896.2693 99.5792 -81547.7318 667.3736 0.0000 0.0000 24439.5143 -37130.5214 310.5805 -61570.0357 -36958.9085 310.3143 75.1708 104.6872 349366.3448 1.1610 1.9205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38830000 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: 38830500 -652.545 219.649 111.635 219.649 -90.9039 144.565 111.635 144.565 124.422 GPRESSURE: 38830500 -654.483 138.108 3.18277 90.107 -38.2853 99.9652 265.263 142.304 96.9551 PRESSAVG: 38830500 -58.6364 -43.6805 0.0164242 -43.6805 -11.7933 -33.8988 0.0164241 -33.8988 12.548 GPRESSAVG: 38830500 -59.0504 -43.8872 -1.40008 -43.0278 -12.5362 -33.8701 -0.609649 -32.6042 12.6207 TIMING: 38830500 CPU: 1294.15, 0.0100798/step Wall: 1294.15, 0.0100798/step, 31.2739 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38830500 1943.4485 10368.1992 6947.3175 99.4981 -81395.9329 498.7410 0.0000 0.0000 24597.0218 -36941.7067 312.5822 -61538.7285 -36758.6302 311.1039 -206.3422 -198.6045 348991.4038 -19.2939 -19.6553 PRESSURE: 38831000 -41.9719 134.912 -286.606 134.912 66.239 -41.9878 -286.606 -41.9878 -152.941 GPRESSURE: 38831000 102.742 166.961 -323.962 91.3537 73.0525 -232.888 -155.092 -39.3016 -267.451 PRESSAVG: 38831000 18.4059 -55.769 -60.3475 -55.769 -20.5994 -20.0479 -60.3475 -20.0479 7.96042 GPRESSAVG: 38831000 19.4017 -54.6424 -60.5525 -56.8594 -20.6554 -19.6516 -62.4504 -23.5538 5.98624 TIMING: 38831000 CPU: 1299.1, 0.00990609/step Wall: 1299.1, 0.00990609/step, 30.7337 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38831000 1936.8220 10437.4882 6923.4345 87.9601 -81406.7188 673.5249 0.0000 0.0000 24333.5104 -37013.9786 309.2334 -61347.4890 -36854.1284 310.7021 -42.8914 -30.5522 349615.6064 1.9223 1.5775 LDB: ============= START OF LOAD BALANCING ============== 1304.27 LDB: ============== END OF LOAD BALANCING =============== 1304.27 LDB: =============== DONE WITH MIGRATION ================ 1304.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1304.66 LDB: Largest compute 100 load 0.040976 is 12.4% of average load 0.331372 LDB: Average compute 0.012484 is 3.8% of average load 0.331372 LDB: TIME 1304.67 LOAD: AVG 0.331372 MAX 0.364345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1304.67 LOAD: AVG 0.331372 MAX 0.364345 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1304.67 LOAD: AVG 0.331372 MAX 0.351081 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1304.67 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1304.68 PRESSURE: 38831500 304.511 -158.856 197.77 -158.856 -563.134 283.475 197.77 283.475 187.814 GPRESSURE: 38831500 240.604 -180.534 211.595 -89.8153 -486.597 237.422 232.264 281.488 201.616 PRESSAVG: 38831500 26.129 6.00893 10.6081 6.00893 5.11297 -28.391 10.6081 -28.391 10.1128 GPRESSAVG: 38831500 24.663 5.0978 10.5716 5.74965 3.63694 -27.0187 9.80054 -27.3433 12.8428 TIMING: 38831500 CPU: 1304.06, 0.00992078/step Wall: 1304.06, 0.00992078/step, 30.7779 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38831500 1913.5277 10528.8759 6910.8915 95.3994 -81481.9143 626.1404 0.0000 0.0000 24379.1810 -37027.8983 309.8138 -61407.0793 -36854.9726 310.5086 -23.6032 -14.7924 349228.2982 13.7849 13.7143 PRESSURE: 38832000 -94.8174 -342.341 71.9228 -342.341 73.7338 319.202 71.9228 319.202 -165.664 GPRESSURE: 38832000 -38.7894 -415.097 40.6929 -337.616 138.989 489.015 137.41 174.054 -208.755 PRESSAVG: 38832000 20.5645 20.0425 38.9135 20.0425 -8.66874 -15.5483 38.9135 -15.5483 33.5612 GPRESSAVG: 38832000 17.9551 18.9704 40.621 19.972 -6.57825 -16.6814 36.9548 -14.8119 32.462 TIMING: 38832000 CPU: 1308.97, 0.00982636/step Wall: 1308.97, 0.00982636/step, 30.4836 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38832000 1908.9471 10501.0226 6883.9720 95.9695 -81546.7737 634.5626 0.0000 0.0000 24606.7159 -36915.5840 312.7053 -61522.2999 -36746.8085 311.3740 -62.2493 -36.1849 350463.4844 15.1523 14.6129 PRESSURE: 38832500 28.2272 0.13688 -202.401 0.13688 85.4939 -121.19 -202.401 -121.19 107.963 GPRESSURE: 38832500 197.289 139.56 -218.131 111.166 78.645 -200.625 -148.937 -248.683 46.4283 PRESSAVG: 38832500 -74.676 59.01 -6.65177 59.01 57.9223 -78.2476 -6.65177 -78.2476 21.1519 GPRESSAVG: 38832500 -73.9472 59.2457 -5.03348 58.6661 57.2099 -79.8711 -7.98258 -77.4118 22.72 TIMING: 38832500 CPU: 1313.91, 0.00987416/step Wall: 1313.91, 0.00987416/step, 30.6305 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38832500 1878.4507 10473.2854 6934.0383 97.8680 -81725.8569 782.6963 0.0000 0.0000 24220.6538 -37338.8644 307.7992 -61559.5181 -37166.7209 310.4683 73.8948 107.4541 349510.8596 1.4661 1.9942 LDB: ============= START OF LOAD BALANCING ============== 1320.06 LDB: ============== END OF LOAD BALANCING =============== 1320.06 LDB: =============== DONE WITH MIGRATION ================ 1320.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1320.46 LDB: Largest compute 100 load 0.040800 is 12.4% of average load 0.330295 LDB: Average compute 0.012454 is 3.8% of average load 0.330295 LDB: TIME 1320.46 LOAD: AVG 0.330295 MAX 0.356185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1320.46 LOAD: AVG 0.330295 MAX 0.356185 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1320.47 LOAD: AVG 0.330295 MAX 0.34991 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1320.47 LDB: =============== DONE WITH MIGRATION ================ 1320.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 38833000 102.146 -135.834 -158.727 -135.834 580.893 -121.246 -158.727 -121.246 -217.879 GPRESSURE: 38833000 114.352 5.24673 -86.8465 45.2078 490.823 -229.492 -45.2093 -194.138 -59.1295 PRESSAVG: 38833000 -27.5437 12.4478 20.8101 12.4478 -2.6568 -31.0268 20.8101 -31.0268 13.058 GPRESSAVG: 38833000 -27.861 12.1857 19.798 12.0714 -2.83886 -30.2777 22.1923 -30.2516 13.1392 TIMING: 38833000 CPU: 1318.87, 0.00992027/step Wall: 1318.87, 0.00992027/step, 30.7721 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38833000 1920.2378 10462.4052 6905.8455 87.8048 -81805.4951 701.7781 0.0000 0.0000 24446.8960 -37280.5277 310.6743 -61727.4237 -37109.0785 309.2172 155.0536 182.0153 349620.1072 -5.7142 -5.8536 PRESSURE: 38833500 -438.662 328.295 7.42222 328.295 106.986 -62.3321 7.42222 -62.3321 193.599 GPRESSURE: 38833500 -345.921 275.9 -51.6479 333.065 156.95 14.2397 -115.703 71.8198 176.687 PRESSAVG: 38833500 11.3545 21.8383 60.9761 21.8383 52.0864 17.4719 60.9761 17.4719 9.11744 GPRESSAVG: 38833500 10.9381 19.5228 58.5214 21.9372 50.5949 17.9211 60.5556 18.3552 9.10864 TIMING: 38833500 CPU: 1323.78, 0.00981372/step Wall: 1323.78, 0.00981372/step, 30.4403 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38833500 1928.1656 10449.2136 6864.6005 103.4438 -81092.7943 434.6114 0.0000 0.0000 24239.5872 -37073.1722 308.0398 -61312.7594 -36905.6014 309.3818 -46.0254 -4.0945 351219.7578 24.1861 23.5472 PRESSURE: 38834000 169.034 -101.72 -34.0223 -101.72 -234.596 -281.557 -34.0223 -281.557 -52.9377 GPRESSURE: 38834000 414.8 -120.632 35.1285 73.4924 -222.531 -320.964 152.337 -72.0486 -230.178 PRESSAVG: 38834000 22.7987 10.6511 2.01047 10.6511 -19.0276 -30.1636 2.01047 -30.1636 13.4909 GPRESSAVG: 38834000 22.0022 10.8342 3.84979 9.04399 -18.622 -30.9803 1.96396 -29.0461 14.5124 TIMING: 38834000 CPU: 1328.7, 0.0098383/step Wall: 1328.7, 0.0098383/step, 30.5151 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38834000 1950.3791 10398.4140 6847.9866 102.4301 -81518.6901 633.7109 0.0000 0.0000 24390.2289 -37195.5405 309.9542 -61585.7694 -37010.2492 311.1360 -39.5001 -12.6362 351089.5421 5.7540 5.9642 PRESSURE: 38834500 -47.8121 290.493 10.5179 290.493 99.877 179.949 10.5179 179.949 292.927 GPRESSURE: 38834500 -18.1015 249.869 30.5722 173.424 158.058 177.519 -146.704 182.594 223.831 PRESSAVG: 38834500 1.16894 12.8827 -20.3383 12.8827 -25.751 5.83786 -20.3383 5.83786 -10.1613 GPRESSAVG: 38834500 -0.850484 12.4265 -21.0848 15.0172 -24.8263 10.2311 -20.5986 5.10158 -9.87819 TIMING: 38834500 CPU: 1333.62, 0.00985063/step Wall: 1333.62, 0.00985063/step, 30.552 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38834500 1889.0252 10432.7567 6854.6117 83.0601 -81499.4582 697.9817 0.0000 0.0000 24305.1631 -37236.8597 308.8732 -61542.0229 -37062.9511 309.6906 114.9974 121.2623 350095.4725 -11.5811 -11.8517 LDB: ============= START OF LOAD BALANCING ============== 1335.82 LDB: ============== END OF LOAD BALANCING =============== 1335.82 LDB: =============== DONE WITH MIGRATION ================ 1335.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1336.21 LDB: Largest compute 2528 load 0.042614 is 12.9% of average load 0.330650 LDB: Average compute 0.012459 is 3.8% of average load 0.330650 LDB: TIME 1336.22 LOAD: AVG 0.33065 MAX 0.354992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1336.22 LOAD: AVG 0.33065 MAX 0.354992 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1336.22 LOAD: AVG 0.33065 MAX 0.350146 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1336.22 LDB: =============== DONE WITH MIGRATION ================ 1336.23 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 -378.019 -710.383 462.586 -710.383 -180.987 -260.243 462.586 -260.243 -244.816 GPRESSURE: 38835000 -243.862 -632.23 483.765 -670.479 -310.495 -180.523 472.923 -259.676 -184.74 PRESSAVG: 38835000 -11.1384 -26.8571 3.63044 -26.8571 -1.22041 3.12674 3.63044 3.12674 34.7442 GPRESSAVG: 38835000 -9.3581 -26.9811 3.4742 -29.3517 -2.51217 3.03823 3.70824 3.47483 33.7371 TIMING: 38835000 CPU: 1338.57, 0.00990231/step Wall: 1338.57, 0.00990231/step, 30.7109 hours remaining, 3776.113281 MB of memory 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 1854.3896 10315.4608 6910.5729 91.4188 -81396.2722 600.9469 0.0000 0.0000 24252.6723 -37370.8109 308.2061 -61623.4832 -37187.6251 309.6873 -267.9409 -246.3655 350184.4137 7.4618 7.2889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38835000 PRESSURE: 38835500 -246.587 -69.8143 -7.64384 -69.8143 316.129 219.195 -7.64384 219.195 -720.909 GPRESSURE: 38835500 -243.746 -48.1968 115.911 -122.507 295.871 183.75 -176.222 244.506 -598.833 PRESSAVG: 38835500 49.8355 -46.481 25.3241 -46.481 -6.99629 46.3091 25.3241 46.3091 -12.4721 GPRESSAVG: 38835500 48.7281 -47.5597 24.183 -47.053 -7.01287 46.1792 27.133 46.907 -10.2994 TIMING: 38835500 CPU: 1343.49, 0.00984171/step Wall: 1343.49, 0.00984171/step, 30.5216 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38835500 1943.8932 10436.3864 6963.7380 76.2741 -81640.8979 689.3867 0.0000 0.0000 24464.2339 -37066.9855 310.8947 -61531.2194 -36891.4758 310.1185 -217.1222 -182.2359 350256.0063 10.1224 10.4720 PRESSURE: 38836000 -100.425 321.397 -454.597 321.397 -655.478 -227.899 -454.597 -227.899 -372.426 GPRESSURE: 38836000 -86.5779 180.364 -512.135 441.129 -647.052 -345.202 -340.712 -207.829 -290.394 PRESSAVG: 38836000 19.1204 -57.2633 -26.7863 -57.2633 2.72098 78.8638 -26.7863 78.8638 19.8467 GPRESSAVG: 38836000 19.1279 -57.3347 -26.0095 -56.1505 3.97435 78.7793 -26.8592 78.5397 18.1783 TIMING: 38836000 CPU: 1348.41, 0.00982946/step Wall: 1348.41, 0.00982946/step, 30.4823 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38836000 1912.3063 10456.1919 6827.0647 88.2722 -81903.8262 847.9394 0.0000 0.0000 24348.3720 -37423.6798 309.4223 -61772.0518 -37250.0030 309.4507 -376.1099 -341.3415 351303.2055 13.8960 13.7602 LDB: ============= START OF LOAD BALANCING ============== 1351.58 LDB: ============== END OF LOAD BALANCING =============== 1351.58 LDB: =============== DONE WITH MIGRATION ================ 1351.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1351.97 LDB: Largest compute 107 load 0.040545 is 12.3% of average load 0.329462 LDB: Average compute 0.012436 is 3.8% of average load 0.329462 LDB: TIME 1351.97 LOAD: AVG 0.329462 MAX 0.35497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1351.98 LOAD: AVG 0.329462 MAX 0.35497 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1351.98 LOAD: AVG 0.329462 MAX 0.348023 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1351.98 LDB: =============== DONE WITH MIGRATION ================ 1351.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 38836500 93.164 114.337 133.14 114.337 15.1213 -215.97 133.14 -215.97 205.209 GPRESSURE: 38836500 100.949 65.0629 121.334 71.8521 99.3012 -182.153 -158.208 -8.94046 126.815 PRESSAVG: 38836500 -26.7787 -32.8741 -41.2353 -32.8741 27.6128 13.2381 -41.2353 13.2381 -6.52798 GPRESSAVG: 38836500 -26.2474 -34.0703 -42.1653 -32.2509 26.518 15.029 -42.1885 14.6584 -7.125 TIMING: 38836500 CPU: 1353.33, 0.00983433/step Wall: 1353.33, 0.00983433/step, 30.496 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38836500 1907.3981 10429.3679 6891.2147 93.6268 -81394.4204 755.3379 0.0000 0.0000 24302.5907 -37014.8842 308.8405 -61317.4749 -36836.1654 310.4751 104.4980 109.0220 351309.3389 -1.8980 -2.2848 PRESSURE: 38837000 -73.4342 -335.519 119.251 -335.519 3.57894 -130.789 119.251 -130.789 -503.385 GPRESSURE: 38837000 -18.8751 -274.205 104.453 -251.327 89.019 -92.53 -33.8005 99.1866 -532.122 PRESSAVG: 38837000 -42.9499 -104.049 -14.148 -104.049 -5.68085 66.6666 -14.148 66.6666 -15.4944 GPRESSAVG: 38837000 -42.3183 -104.776 -13.809 -103.843 -5.20318 66.5201 -13.0979 66.4212 -15.1641 TIMING: 38837000 CPU: 1358.26, 0.00987482/step Wall: 1358.26, 0.00987482/step, 30.6202 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38837000 1894.2834 10436.0389 6888.7566 95.4148 -81314.5023 522.9664 0.0000 0.0000 24275.8867 -37201.1555 308.5011 -61477.0421 -37036.0400 310.1094 -191.0803 -153.9928 352202.9470 -21.3751 -20.8952 PRESSURE: 38837500 358.498 -277.423 331.779 -277.423 -124.34 385.172 331.779 385.172 -170.647 GPRESSURE: 38837500 362.652 -342.734 456.813 -358.521 -211.687 436.275 162.348 357.928 -78.1604 PRESSAVG: 38837500 73.7563 -76.4611 37.1793 -76.4611 14.1449 40.8559 37.1793 40.8559 26.6471 GPRESSAVG: 38837500 73.5369 -76.0342 35.1139 -77.493 16.2604 40.4227 37.3182 39.5632 27.3544 TIMING: 38837500 CPU: 1363.21, 0.00990283/step Wall: 1363.21, 0.00990283/step, 30.7057 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38837500 1921.0604 10558.6349 6927.4000 77.1610 -81298.1286 458.7701 0.0000 0.0000 24222.9817 -37132.1204 307.8288 -61355.1021 -36956.3791 310.6246 21.1705 24.2682 350421.7470 38.1828 39.0506 LDB: ============= START OF LOAD BALANCING ============== 1367.38 LDB: ============== END OF LOAD BALANCING =============== 1367.38 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1367.38 LDB: ============= START OF LOAD BALANCING ============== 1367.78 LDB: Largest compute 2750 load 0.040137 is 12.2% of average load 0.329783 LDB: Average compute 0.012441 is 3.8% of average load 0.329783 LDB: TIME 1367.78 LOAD: AVG 0.329783 MAX 0.364806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1367.78 LOAD: AVG 0.329783 MAX 0.364806 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1367.79 LOAD: AVG 0.329783 MAX 0.34905 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1367.79 LDB: =============== DONE WITH MIGRATION ================ 1367.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 38838000 -283.708 -324.341 -80.7964 -324.341 -64.4026 -243.531 -80.7964 -243.531 -646.145 GPRESSURE: 38838000 -234.475 -384.347 37.2397 -421.507 -51.4548 -262.995 -176.142 -234.161 -722.811 PRESSAVG: 38838000 6.55194 -34.7606 12.1149 -34.7606 10.6556 0.600682 12.1149 0.600682 24.9106 GPRESSAVG: 38838000 6.54308 -36.2014 13.6077 -34.6433 9.65163 2.1797 12.461 1.50925 24.2432 TIMING: 38838000 CPU: 1368.16, 0.00989122/step Wall: 1368.16, 0.00989122/step, 30.6683 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38838000 1958.5533 10449.6625 6876.0695 92.7356 -81322.2429 522.6986 0.0000 0.0000 24284.6091 -37137.9142 308.6120 -61422.5234 -36962.3005 309.4049 -331.4187 -336.2470 350458.8916 14.0394 13.4793 PRESSURE: 38838500 111.128 -79.9002 190.761 -79.9002 271.124 71.3815 190.761 71.3815 -177.419 GPRESSURE: 38838500 59.5991 48.9347 206.923 -136.84 349.49 256.276 141.132 -185.512 -104.459 PRESSAVG: 38838500 -17.6955 -54.3277 -21.1539 -54.3277 -18.3232 11.0225 -21.1539 11.0225 -8.72705 GPRESSAVG: 38838500 -17.6326 -55.7448 -21.9694 -54.7104 -18.0536 10.5877 -20.844 10.2943 -7.62851 TIMING: 38838500 CPU: 1373.09, 0.00985563/step Wall: 1373.09, 0.00985563/step, 30.5566 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38838500 1865.1282 10361.4674 6850.2002 88.2939 -81224.9040 417.7970 0.0000 0.0000 24579.5770 -37062.4402 312.3605 -61642.0173 -36880.0178 310.1336 68.2776 101.5432 349764.9749 -14.9153 -14.4382 PRESSURE: 38839000 -54.6839 233.756 -154.996 233.756 599.054 146.711 -154.996 146.711 189.76 GPRESSURE: 38839000 -63.552 470.205 -171.164 115.911 584.471 23.59 19.0499 148.608 281.791 PRESSAVG: 38839000 1.17554 -66.5888 -30.2906 -66.5888 2.36442 -1.48824 -30.2906 -1.48824 29.6064 GPRESSAVG: 38839000 -0.34276 -66.8419 -32.2334 -65.9374 1.65575 -2.27393 -29.4872 0.634919 31.6744 TIMING: 38839000 CPU: 1378.03, 0.00987911/step Wall: 1378.03, 0.00987911/step, 30.628 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38839000 1910.5736 10547.0818 6922.7741 86.7327 -81411.1876 539.5179 0.0000 0.0000 24202.7255 -37201.7820 307.5714 -61404.5075 -37016.2173 309.6182 244.7101 267.5699 351820.5085 11.0488 10.9958 LDB: ============= START OF LOAD BALANCING ============== 1383.18 LDB: ============== END OF LOAD BALANCING =============== 1383.18 LDB: =============== DONE WITH MIGRATION ================ 1383.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1383.59 LDB: Largest compute 100 load 0.043063 is 13.0% of average load 0.331435 LDB: Average compute 0.012447 is 3.8% of average load 0.331435 LDB: TIME 1383.59 LOAD: AVG 0.331435 MAX 0.365018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1383.59 LOAD: AVG 0.331435 MAX 0.365018 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1383.59 LOAD: AVG 0.331435 MAX 0.35067 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1383.59 LDB: =============== DONE WITH MIGRATION ================ 1383.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 38839500 -439.834 -302.876 355.506 -302.876 458.814 -44.3489 355.506 -44.3489 -1.31028 GPRESSURE: 38839500 -202.358 -173.159 313.167 -144.789 339.651 0.979127 280.544 148.015 -74.1949 PRESSAVG: 38839500 3.0178 -39.1603 11.3308 -39.1603 -47.6626 6.0292 11.3308 6.0292 -8.22664 GPRESSAVG: 38839500 1.80679 -39.5083 11.7309 -39.178 -48.5249 7.27581 9.55161 5.27958 -8.39549 TIMING: 38839500 CPU: 1382.99, 0.00992576/step Wall: 1382.99, 0.00992575/step, 30.7712 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38839500 1915.2964 10355.8131 6953.9764 101.0905 -81395.0357 503.0317 0.0000 0.0000 24466.9376 -37098.8899 310.9290 -61565.8275 -36917.0653 310.4521 5.8901 21.0325 350105.3885 -17.6238 -18.3712 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 341.828 402.657 99.4156 402.657 2.31417 -396.37 99.4156 -396.37 139.682 GPRESSURE: 38840000 244.75 319.135 160.25 314.063 138.924 -197.774 49.3649 -462.667 71.5212 PRESSAVG: 38840000 -53.0444 7.28764 37.3368 7.28764 61.8407 46.2896 37.3368 46.2896 -14.0113 GPRESSAVG: 38840000 -53.3058 6.99771 36.4471 6.81022 62.7197 47.5543 36.1849 47.6116 -16.3217 TIMING: 38840000 CPU: 1387.92, 0.00986098/step Wall: 1387.92, 0.00986098/step, 30.569 hours remaining, 3776.113281 MB of memory 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 1909.4995 10456.5078 6907.3239 93.4888 -81458.0941 551.2985 0.0000 0.0000 24314.1854 -37225.7902 308.9878 -61539.9756 -37055.1902 309.9101 161.2749 151.7316 349890.7355 -1.7383 -2.3026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38840000 PRESSURE: 38840500 92.0448 9.63889 30.6058 9.63889 498.438 193.147 30.6058 193.147 209.4 GPRESSURE: 38840500 135.809 -87.7714 147.565 106.071 463.751 -50.0809 226.339 85.5838 232.469 PRESSAVG: 38840500 16.0927 -23.8296 -21.4366 -23.8296 -10.4548 -5.58265 -21.4366 -5.58265 11.148 GPRESSAVG: 38840500 15.3934 -23.0249 -22.1051 -23.9546 -9.96614 -6.34068 -21.039 -5.0622 11.2323 TIMING: 38840500 CPU: 1392.95, 0.0100634/step Wall: 1392.95, 0.0100634/step, 31.1953 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38840500 1878.0098 10355.1458 6909.5958 85.9782 -81417.0589 543.2037 0.0000 0.0000 24336.5910 -37308.5345 309.2726 -61645.1256 -37123.4513 310.2952 266.6275 277.3431 350088.1686 5.5953 5.5532 LDB: ============= START OF LOAD BALANCING ============== 1399.09 LDB: ============== END OF LOAD BALANCING =============== 1399.09 LDB: =============== DONE WITH MIGRATION ================ 1399.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1399.49 LDB: Largest compute 100 load 0.041195 is 12.4% of average load 0.331249 LDB: Average compute 0.012510 is 3.8% of average load 0.331249 LDB: TIME 1399.49 LOAD: AVG 0.331249 MAX 0.35783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1399.49 LOAD: AVG 0.331249 MAX 0.35783 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1399.49 LOAD: AVG 0.331249 MAX 0.350728 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1399.5 LDB: =============== DONE WITH MIGRATION ================ 1399.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 38841000 -379.955 202.405 -50.7587 202.405 213.147 366.314 -50.7587 366.314 -342.96 GPRESSURE: 38841000 -375.822 247.551 -192.406 87.7858 133.969 328.28 79.4051 185.704 -196.801 PRESSAVG: 38841000 -20.2048 -59.6178 49.0589 -59.6178 1.00948 -11.4968 49.0589 -11.4968 40.7851 GPRESSAVG: 38841000 -19.3955 -60.9601 50.0301 -60.1254 4.13498 -10.3571 46.5845 -13.683 41.4892 TIMING: 38841000 CPU: 1397.9, 0.00989441/step Wall: 1397.9, 0.00989441/step, 30.6699 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38841000 1871.7904 10442.0831 6879.8926 97.4071 -81444.0392 352.8267 0.0000 0.0000 24357.5548 -37442.4845 309.5390 -61800.0393 -37270.2657 309.7684 -169.9225 -146.2181 349285.5668 7.1966 8.7429 PRESSURE: 38841500 58.019 -145.466 -53.379 -145.466 387.997 175.798 -53.379 175.798 157.833 GPRESSURE: 38841500 -146.663 -181.043 -80.9382 -96.3683 387.659 154.787 98.149 129.139 328.923 PRESSAVG: 38841500 44.2576 -34.4817 21.532 -34.4817 -36.7636 59.7363 21.532 59.7363 2.35189 GPRESSAVG: 38841500 43.394 -32.6166 21.4082 -33.0031 -37.6609 61.1116 18.8242 57.648 1.67014 TIMING: 38841500 CPU: 1402.84, 0.00988381/step Wall: 1402.84, 0.00988381/step, 30.6357 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38841500 1888.1607 10475.7467 6873.5980 102.1782 -81446.7915 636.8397 0.0000 0.0000 24579.6189 -36890.6492 312.3610 -61470.2682 -36708.5509 310.3618 201.2832 189.9728 349319.3546 3.2820 2.4677 PRESSURE: 38842000 178.426 504.199 232.359 504.199 -186.778 99.4291 232.359 99.4291 330.167 GPRESSURE: 38842000 242.076 456.858 116.811 504.149 -129.234 59.2589 245.385 39.7333 303.022 PRESSAVG: 38842000 -15.3872 -50.6342 1.90837 -50.6342 -51.2291 0.336586 1.90837 0.336586 -10.0113 GPRESSAVG: 38842000 -15.9361 -54.3163 3.27413 -51.2504 -46.9499 0.393587 0.537954 1.20801 -11.1965 TIMING: 38842000 CPU: 1407.82, 0.00995871/step Wall: 1407.82, 0.00995871/step, 30.8665 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38842000 1899.1167 10343.6433 6956.5171 90.9518 -81292.0812 487.7104 0.0000 0.0000 24605.8685 -36908.2734 312.6946 -61514.1419 -36727.5422 311.4853 107.2713 138.6213 350451.2650 -25.5425 -24.6942 PRESSURE: 38842500 -31.2428 -199.487 100.245 -199.487 -606.415 218.149 100.245 218.149 750.901 GPRESSURE: 38842500 11.5456 -234.561 86.2753 -129.468 -496.321 111.731 147.104 181.946 603.648 PRESSAVG: 38842500 -19.1189 9.38132 43.5761 9.38132 -6.32007 61.5038 43.5761 61.5038 -20.9254 GPRESSAVG: 38842500 -17.9909 11.1971 42.4527 9.73939 -6.23821 60.7647 44.0748 61.5727 -20.1982 TIMING: 38842500 CPU: 1412.73, 0.00982085/step Wall: 1412.73, 0.00982085/step, 30.4378 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38842500 1885.0022 10458.8504 6942.8053 99.2822 -81168.4927 657.9242 0.0000 0.0000 24430.5618 -36694.0666 310.4668 -61124.6284 -36518.7612 312.4151 37.7477 39.6240 351303.8780 -15.4548 -14.8091 LDB: ============= START OF LOAD BALANCING ============== 1414.93 LDB: ============== END OF LOAD BALANCING =============== 1414.93 LDB: =============== DONE WITH MIGRATION ================ 1414.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1415.32 LDB: Largest compute 2648 load 0.040699 is 12.4% of average load 0.329214 LDB: Average compute 0.012439 is 3.8% of average load 0.329214 LDB: TIME 1415.32 LOAD: AVG 0.329214 MAX 0.358738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1415.32 LOAD: AVG 0.329214 MAX 0.358738 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1415.33 LOAD: AVG 0.329214 MAX 0.348564 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1415.33 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1415.33 PRESSURE: 38843000 113.024 58.6643 7.61984 58.6643 -286.745 152.712 7.61984 152.712 -232.876 GPRESSURE: 38843000 102.694 136.749 125.456 42.5645 -242.462 164.565 -6.4881 -39.2942 -285.925 PRESSAVG: 38843000 -93.874 35.7508 33.4389 35.7508 94.4425 126.317 33.4389 126.317 15.4077 GPRESSAVG: 38843000 -94.9261 34.7456 33.8368 35.7378 94.0338 126.749 35.6572 127.27 16.1784 TIMING: 38843000 CPU: 1417.69, 0.00991953/step Wall: 1417.69, 0.00991953/step, 30.7423 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38843000 1912.5583 10439.4468 6892.9550 90.2369 -81169.6049 420.5896 0.0000 0.0000 24597.6330 -36816.1852 312.5899 -61413.8182 -36645.4561 311.5930 -135.5324 -141.8976 350721.7279 5.3254 5.0954 PRESSURE: 38843500 196.913 118.499 -167.031 118.499 196.119 -258.757 -167.031 -258.757 523.613 GPRESSURE: 38843500 205.727 150.62 -158.674 138.639 316.268 -143.123 -242.293 -182.677 454.013 PRESSAVG: 38843500 -51.4903 20.238 -26.3972 20.238 -2.5945 4.85787 -26.3972 4.85787 -14.2424 GPRESSAVG: 38843500 -50.9098 20.7235 -26.5029 20.9588 -2.26638 4.77133 -26.7791 2.98903 -15.1493 TIMING: 38843500 CPU: 1422.62, 0.00985982/step Wall: 1422.62, 0.00985982/step, 30.5558 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38843500 1884.8909 10479.2915 6882.2544 95.2498 -81446.4363 674.0335 0.0000 0.0000 24402.4871 -37028.2290 310.1100 -61430.7162 -36849.1840 311.0290 305.5482 325.3362 351057.1498 -22.7757 -22.7752 PRESSURE: 38844000 322.299 157.896 374.146 157.896 -282.085 -320.447 374.146 -320.447 -578.105 GPRESSURE: 38844000 220.135 212.331 267.721 135.7 -244.981 -137.694 245.945 -392.252 -500.066 PRESSAVG: 38844000 -60.4661 21.2026 0.492209 21.2026 -2.56125 -11.3742 0.492209 -11.3742 1.32856 GPRESSAVG: 38844000 -58.8497 21.4491 2.14552 19.3697 -3.72259 -11.3356 1.2341 -11.0206 0.058538 TIMING: 38844000 CPU: 1427.55, 0.00985725/step Wall: 1427.55, 0.00985726/step, 30.5465 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38844000 1884.7612 10540.4647 6897.3095 94.8181 -81414.9671 532.2078 0.0000 0.0000 24319.2841 -37146.1216 309.0526 -61465.4057 -36969.8452 310.6111 -179.2973 -174.9706 350947.7206 -20.5662 -20.8379 LDB: ============= START OF LOAD BALANCING ============== 1430.73 LDB: ============== END OF LOAD BALANCING =============== 1430.73 LDB: =============== DONE WITH MIGRATION ================ 1430.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1431.13 LDB: Largest compute 107 load 0.040114 is 12.1% of average load 0.331144 LDB: Average compute 0.012444 is 3.8% of average load 0.331144 LDB: TIME 1431.13 LOAD: AVG 0.331144 MAX 0.360212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1431.13 LOAD: AVG 0.331144 MAX 0.360212 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1431.14 LOAD: AVG 0.331144 MAX 0.350665 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1431.14 LDB: =============== DONE WITH MIGRATION ================ 1431.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 38844500 226.095 -23.0187 126.452 -23.0187 717.787 -582.842 126.452 -582.842 49.0814 GPRESSURE: 38844500 318.166 -108.375 150.623 -10.5124 581.847 -766.41 20.3922 -405.072 173.128 PRESSAVG: 38844500 -18.7957 -22.1436 57.18 -22.1436 27.2421 21.1539 57.18 21.1539 6.62428 GPRESSAVG: 38844500 -20.859 -20.6068 58.2334 -23.954 27.8521 22.198 56.7471 20.9265 8.90654 TIMING: 38844500 CPU: 1432.5, 0.00989547/step Wall: 1432.5, 0.00989547/step, 30.6636 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38844500 1935.0012 10492.8545 6908.9042 81.9955 -81468.1808 531.0927 0.0000 0.0000 24476.6183 -37041.7144 311.0521 -61518.3327 -36868.0401 310.7159 330.9879 357.7135 349859.6125 5.0236 5.2999 WRITING COORDINATES TO DCD FILE AT STEP 38845000 WRITING COORDINATES TO RESTART FILE AT STEP 38845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38845000 180.8 -60.7537 236.882 -60.7537 466.531 106.386 236.882 106.386 215.33 GPRESSURE: 38845000 115.253 -64.482 193.107 24.9018 416.538 97.484 -34.9533 -79.5189 298.956 PRESSAVG: 38845000 4.97666 -39.7474 27.5699 -39.7474 73.9218 19.4103 27.5699 19.4103 -3.48824 GPRESSAVG: 38845000 5.67227 -40.4479 27.5253 -40.4115 75.896 19.2674 28.8295 19.8295 -4.47745 TIMING: 38845000 CPU: 1437.47, 0.00993614/step Wall: 1437.47, 0.00993614/step, 30.7882 hours remaining, 3776.113281 MB of memory 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 1866.5889 10454.9447 6948.0951 98.0120 -81049.0689 369.6148 0.0000 0.0000 24482.4395 -36829.3740 311.1260 -61311.8135 -36647.6761 311.9654 287.5535 276.9159 349048.4361 25.1368 25.6970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38845000 WRITING VELOCITIES TO RESTART FILE AT STEP 38845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38845500 442.837 -168.952 -357.641 -168.952 275.577 78.8723 -357.641 78.8723 21.2252 GPRESSURE: 38845500 386.043 -91.4543 -228.528 -337.747 255.07 14.358 -311.217 -5.98467 126.632 PRESSAVG: 38845500 -7.86307 -11.1856 15.3652 -11.1856 -10.8315 10.4735 15.3652 10.4735 -9.01846 GPRESSAVG: 38845500 -7.18034 -10.2987 14.8148 -10.4148 -10.7607 10.9345 15.566 11.2181 -9.35757 TIMING: 38845500 CPU: 1442.43, 0.00992377/step Wall: 1442.43, 0.00992377/step, 30.7485 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38845500 1863.8919 10436.9882 6880.0453 76.2914 -81673.6781 729.4202 0.0000 0.0000 24514.9409 -37172.1003 311.5391 -61687.0412 -36996.3874 310.8439 246.5463 255.9148 348642.6573 -9.2377 -9.0995 LDB: ============= START OF LOAD BALANCING ============== 1446.61 LDB: ============== END OF LOAD BALANCING =============== 1446.61 LDB: =============== DONE WITH MIGRATION ================ 1446.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1447.01 LDB: Largest compute 78 load 0.042309 is 12.7% of average load 0.331922 LDB: Average compute 0.012469 is 3.8% of average load 0.331922 LDB: TIME 1447.01 LOAD: AVG 0.331922 MAX 0.359871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1447.01 LOAD: AVG 0.331922 MAX 0.359871 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1447.01 LOAD: AVG 0.331922 MAX 0.351496 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1447.02 LDB: =============== DONE WITH MIGRATION ================ 1447.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 38846000 -302.864 27.5785 68.1549 27.5785 144.52 -41.2862 68.1549 -41.2862 -128.24 GPRESSURE: 38846000 -228.02 182.505 -78.0867 93.9894 29.2563 92.8125 29.1366 -59.0556 -42.9542 PRESSAVG: 38846000 -13.1509 -61.3383 -38.0424 -61.3383 42.1266 21.2065 -38.0424 21.2065 8.21594 GPRESSAVG: 38846000 -13.8617 -59.4608 -37.7822 -63.2301 40.747 20.0946 -36.4778 22.2227 9.86701 TIMING: 38846000 CPU: 1447.41, 0.00995801/step Wall: 1447.41, 0.00995801/step, 30.8532 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38846000 1871.8428 10304.8930 6874.0402 104.9571 -81504.0728 528.2752 0.0000 0.0000 24277.3739 -37542.6906 308.5200 -61820.0645 -37355.0917 309.3965 -95.5280 -80.5726 350337.6663 12.3972 12.2507 PRESSURE: 38846500 73.5909 490.988 153.085 490.988 219.102 -125.704 153.085 -125.704 146.255 GPRESSURE: 38846500 -18.3766 247.805 28.7464 428.282 178.615 -170.398 54.4541 22.9343 279.928 PRESSAVG: 38846500 38.2821 -66.0695 -41.6395 -66.0695 -17.1426 11.766 -41.6395 11.766 -11.1228 GPRESSAVG: 38846500 38.4771 -66.2503 -42.333 -65.1377 -17.022 11.6734 -41.6677 10.6896 -11.8745 TIMING: 38846500 CPU: 1452.31, 0.00981663/step Wall: 1452.31, 0.00981663/step, 30.4138 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38846500 1864.6081 10324.4977 6868.7320 100.6982 -81335.2764 596.3830 0.0000 0.0000 24465.1431 -37115.2143 310.9062 -61580.3574 -36936.6056 310.4523 146.3157 146.7221 349846.9024 3.3389 3.1935 PRESSURE: 38847000 389.96 235.634 -40.872 235.634 56.4696 97.7942 -40.872 97.7942 -337.881 GPRESSURE: 38847000 250.818 26.9716 -92.9637 300.167 164.363 163.093 113.382 68.2097 -231.749 PRESSAVG: 38847000 -3.36653 -2.8162 44.9898 -2.8162 28.3705 -53.7044 44.9898 -53.7044 -16.3317 GPRESSAVG: 38847000 -3.43636 -2.75683 46.0189 -2.46296 28.7078 -53.0481 43.8293 -50.8655 -15.4659 TIMING: 38847000 CPU: 1457.26, 0.00990034/step Wall: 1457.26, 0.00990034/step, 30.6718 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38847000 1909.2325 10477.1811 6838.1867 92.0018 -81052.1723 546.3126 0.0000 0.0000 24397.5450 -36791.7125 310.0472 -61189.2575 -36619.8188 311.2936 36.1831 61.1441 350732.7877 2.8907 3.2685 LDB: ============= START OF LOAD BALANCING ============== 1462.43 LDB: ============== END OF LOAD BALANCING =============== 1462.43 LDB: =============== DONE WITH MIGRATION ================ 1462.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1462.83 LDB: Largest compute 77 load 0.039780 is 12.0% of average load 0.330435 LDB: Average compute 0.012393 is 3.8% of average load 0.330435 LDB: TIME 1462.83 LOAD: AVG 0.330435 MAX 0.368337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1462.83 LOAD: AVG 0.330435 MAX 0.368337 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1462.84 LOAD: AVG 0.330435 MAX 0.349372 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1462.84 LDB: =============== DONE WITH MIGRATION ================ 1462.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 38847500 -528.238 90.6056 -28.1966 90.6056 157.365 -183.432 -28.1966 -183.432 -352.067 GPRESSURE: 38847500 -444.294 -9.4777 42.2932 43.3167 7.1084 -179.807 -104.251 -152.549 -272.369 PRESSAVG: 38847500 -31.2917 23.0424 13.3572 23.0424 3.89025 -18.9115 13.3572 -18.9115 7.04558 GPRESSAVG: 38847500 -30.4165 23.7086 12.3869 23.0261 1.94289 -18.6336 11.695 -17.4979 7.31405 TIMING: 38847500 CPU: 1462.23, 0.00992868/step Wall: 1462.23, 0.00992868/step, 30.7582 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38847500 1892.3590 10478.2683 6879.2000 107.2251 -81286.7460 627.6092 0.0000 0.0000 24448.6379 -36853.4467 310.6965 -61302.0846 -36685.5479 311.3886 -240.9798 -236.5182 351153.0414 -6.7853 -7.0532 PRESSURE: 38848000 -700.576 96.2537 21.7151 96.2537 -126.087 -216.202 21.7151 -216.202 -165.489 GPRESSURE: 38848000 -507.002 -73.8064 77.8569 70.5096 -198.842 -229.218 216.133 -135.756 -202.279 PRESSAVG: 38848000 5.7297 -10.5313 13.4165 -10.5313 10.1927 -45.4511 13.4165 -45.4511 27.1528 GPRESSAVG: 38848000 6.23376 -12.0056 14.3134 -9.19452 11.0162 -44.888 12.2473 -46.5039 26.8828 TIMING: 38848000 CPU: 1467.24, 0.0100318/step Wall: 1467.24, 0.0100318/step, 31.0764 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38848000 1930.9858 10386.0254 6882.7866 96.9434 -81348.0387 527.4128 0.0000 0.0000 24474.2759 -37049.6088 311.0223 -61523.8847 -36878.0248 310.7724 -330.7173 -302.7076 351135.9759 14.3584 14.7109 PRESSURE: 38848500 295.115 -105.658 -6.11993 -105.658 -136.305 32.9435 -6.11993 32.9435 -176.058 GPRESSURE: 38848500 285.962 -93.2638 148.856 -203.566 -141.525 -118.914 73.6336 -24.8182 -83.5136 PRESSAVG: 38848500 23.1381 2.89675 38.0648 2.89675 -41.6056 -42.7499 38.0648 -42.7499 2.29982 GPRESSAVG: 38848500 22.0044 4.00574 39.5254 3.82462 -39.8573 -46.446 39.7619 -41.5873 0.206789 TIMING: 38848500 CPU: 1472.21, 0.009936/step Wall: 1472.21, 0.009936/step, 30.7781 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38848500 1857.2036 10264.4187 6940.3108 85.2177 -81503.0351 797.0204 0.0000 0.0000 24460.4852 -37098.3787 310.8470 -61558.8639 -36918.8138 309.2845 -5.7496 20.3077 350789.6993 -5.3892 -5.8820 LDB: ============= START OF LOAD BALANCING ============== 1478.37 LDB: ============== END OF LOAD BALANCING =============== 1478.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1478.37 LDB: ============= START OF LOAD BALANCING ============== 1478.77 LDB: Largest compute 2515 load 0.042411 is 12.8% of average load 0.330724 LDB: Average compute 0.012431 is 3.8% of average load 0.330724 LDB: TIME 1478.77 LOAD: AVG 0.330724 MAX 0.358562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1478.78 LOAD: AVG 0.330724 MAX 0.358562 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1478.78 LOAD: AVG 0.330724 MAX 0.350371 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1478.78 LDB: =============== DONE WITH MIGRATION ================ 1478.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 38849000 -2.19669 -184.887 326.845 -184.887 -89.6604 165.15 326.845 165.15 102.72 GPRESSURE: 38849000 31.1147 -202.498 355.488 -154.108 54.4412 17.1842 251.003 217.047 47.0551 PRESSAVG: 38849000 -14.675 -14.9159 13.4435 -14.9159 27.8369 -81.5685 13.4435 -81.5685 -24.8513 GPRESSAVG: 38849000 -15.0171 -15.9101 11.6775 -14.2755 28.757 -80.1615 14.5818 -79.9219 -24.7797 TIMING: 38849000 CPU: 1477.18, 0.00994289/step Wall: 1477.18, 0.00994289/step, 30.7981 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38849000 1918.4360 10495.8138 6881.1815 76.4941 -81136.7165 461.1379 0.0000 0.0000 24451.9404 -36851.7128 310.7384 -61303.6532 -36680.1836 310.6710 3.6210 44.2037 352046.9573 -3.8965 -3.6799 PRESSURE: 38849500 68.0592 -128.929 -29.3842 -128.929 633.685 360.355 -29.3842 360.355 -416.085 GPRESSURE: 38849500 104.657 -72.9328 -57.9242 72.7251 598.839 362.964 54.0627 373.944 -333.943 PRESSAVG: 38849500 -50.0274 -22.3783 19.9322 -22.3783 -2.57593 1.53287 19.9322 1.53287 2.6384 GPRESSAVG: 38849500 -51.1019 -21.8719 22.9471 -22.5526 -1.61856 2.46405 19.2281 0.308067 2.69996 TIMING: 38849500 CPU: 1482.13, 0.00988719/step Wall: 1482.13, 0.00988719/step, 30.6242 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38849500 1950.9305 10252.1105 6899.1616 92.4758 -81381.9338 563.6583 0.0000 0.0000 24345.6391 -37277.9579 309.3875 -61623.5970 -37096.1678 310.1921 95.2197 123.1843 350282.0969 -16.6550 -16.6735 PRESSURE: 38850000 -508.37 -57.1717 -172.168 -57.1717 -669.746 67.9626 -172.168 67.9626 -231.704 GPRESSURE: 38850000 -421.025 -126.239 -186.548 168.591 -547.979 -46.6351 -209.948 17.8752 -348.628 PRESSAVG: 38850000 -21.2321 21.4543 15.9662 21.4543 29.9558 35.0878 15.9662 35.0878 -23.7248 GPRESSAVG: 38850000 -20.9166 19.2579 14.9297 22.8173 31.6573 37.8615 14.284 35.2905 -23.4212 TIMING: 38850000 CPU: 1487.08, 0.00989804/step Wall: 1487.08, 0.00989804/step, 30.6564 hours remaining, 3776.113281 MB of memory 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 1844.0169 10496.5829 6890.6516 75.8143 -81576.6768 618.9941 0.0000 0.0000 24382.3519 -37268.2653 309.8541 -61650.6172 -37090.2519 309.1943 -469.9399 -439.2108 350119.8335 -5.0003 -4.2268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38850000 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: 38850500 -180.69 379.283 -11.1834 379.283 282.886 135.25 -11.1834 135.25 302.848 GPRESSURE: 38850500 76.9771 253.824 77.3875 369.067 201.384 237.43 -23.9581 68.2179 265.059 PRESSAVG: 38850500 32.5306 -58.0127 35.0758 -58.0127 17.6411 3.25874 35.0758 3.25874 1.27312 GPRESSAVG: 38850500 31.4049 -57.0917 34.7987 -58.0759 19.448 3.14507 35.0463 5.75125 -0.736273 TIMING: 38850500 CPU: 1492.02, 0.00988764/step Wall: 1492.02, 0.00988764/step, 30.6229 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38850500 1921.5904 10455.7483 6943.6430 87.7614 -81458.9957 568.7983 0.0000 0.0000 24265.0770 -37216.3774 308.3638 -61481.4544 -37050.2913 309.6598 135.0148 181.1403 348415.5410 17.1483 16.7056 LDB: ============= START OF LOAD BALANCING ============== 1494.21 LDB: ============== END OF LOAD BALANCING =============== 1494.21 LDB: =============== DONE WITH MIGRATION ================ 1494.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1494.61 LDB: Largest compute 2528 load 0.043502 is 13.1% of average load 0.331046 LDB: Average compute 0.012471 is 3.8% of average load 0.331046 LDB: TIME 1494.61 LOAD: AVG 0.331046 MAX 0.355057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1494.61 LOAD: AVG 0.331046 MAX 0.355057 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1494.61 LOAD: AVG 0.331046 MAX 0.35062 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1494.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1494.62 PRESSURE: 38851000 -96.6634 -77.8495 146.225 -77.8495 -48.0855 -134.302 146.225 -134.302 -365.894 GPRESSURE: 38851000 -128.043 -61.9567 178.511 -24.114 -13.9677 -167.809 160.814 -181.545 -316.638 PRESSAVG: 38851000 -60.0027 -39.2674 68.8006 -39.2674 16.1435 6.54015 68.8006 6.54015 16.2731 GPRESSAVG: 38851000 -58.7446 -41.0242 70.2005 -39.3185 17.3547 7.97442 68.2407 5.80224 14.4179 TIMING: 38851000 CPU: 1496.98, 0.00991058/step Wall: 1496.98, 0.00991058/step, 30.6925 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38851000 1870.7041 10429.0802 6904.4758 87.1807 -81343.6201 484.5399 0.0000 0.0000 24303.1854 -37264.4540 308.8480 -61567.6394 -37088.1596 309.8718 -170.2143 -152.8830 350625.4216 -9.1954 -8.9907 PRESSURE: 38851500 171.026 38.3824 185.646 38.3824 -16.9472 285.164 185.646 285.164 201.332 GPRESSURE: 38851500 170.305 40.7445 302.279 6.09705 63.614 229.293 194.024 308.853 145.977 PRESSAVG: 38851500 82.7443 14.8897 -32.9321 14.8897 -32.7982 3.68554 -32.9321 3.68554 9.98315 GPRESSAVG: 38851500 82.2388 15.2137 -34.0826 13.9179 -32.5167 1.38792 -34.1173 5.99978 11.01 TIMING: 38851500 CPU: 1501.9, 0.00985668/step Wall: 1501.9, 0.00985668/step, 30.5242 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38851500 1933.1270 10571.9130 6945.9938 102.1210 -81370.4981 438.1329 0.0000 0.0000 24529.4354 -36849.7750 311.7233 -61379.2104 -36673.2421 310.7975 118.4703 126.6320 350903.1607 19.9764 20.2440 PRESSURE: 38852000 18.7271 67.4646 114.019 67.4646 180.315 44.6043 114.019 44.6043 426.347 GPRESSURE: 38852000 -16.0088 38.4819 146.391 143.205 463.465 -72.4593 48.1734 23.1021 216.302 PRESSAVG: 38852000 -4.79863 -25.0319 17.0889 -25.0319 31.7801 10.095 17.0889 10.095 -17.2841 GPRESSAVG: 38852000 -4.98593 -25.4237 18.2237 -24.6233 32.1859 11.7369 15.4521 9.9853 -16.8575 TIMING: 38852000 CPU: 1506.88, 0.00995167/step Wall: 1506.88, 0.00995167/step, 30.817 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38852000 1929.6491 10540.8909 6954.4174 85.5179 -81443.7679 502.2013 0.0000 0.0000 24436.5700 -36994.5214 310.5431 -61431.0913 -36818.3003 310.4184 208.4631 221.2526 349773.8885 3.2324 3.4475 LDB: ============= START OF LOAD BALANCING ============== 1510.07 LDB: ============== END OF LOAD BALANCING =============== 1510.07 LDB: =============== DONE WITH MIGRATION ================ 1510.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1510.47 LDB: Largest compute 2527 load 0.044244 is 13.4% of average load 0.331318 LDB: Average compute 0.012482 is 3.8% of average load 0.331318 LDB: TIME 1510.48 LOAD: AVG 0.331318 MAX 0.363337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1510.48 LOAD: AVG 0.331318 MAX 0.363337 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1510.48 LOAD: AVG 0.331318 MAX 0.351006 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1510.49 LDB: =============== DONE WITH MIGRATION ================ 1510.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 38852500 -651.007 -133.836 195.053 -133.836 -330.743 -394.94 195.053 -394.94 -126.57 GPRESSURE: 38852500 -547.366 -150.019 253.614 -201.7 -310.503 -354.491 12.2114 -357.218 -109.903 PRESSAVG: 38852500 16.7497 -23.0553 20.9794 -23.0553 -38.9432 -15.601 20.9794 -15.601 -23.7551 GPRESSAVG: 38852500 16.5856 -25.3382 22.89 -22.5125 -40.5806 -13.6487 22.2575 -17.0178 -22.9091 TIMING: 38852500 CPU: 1511.86, 0.00996109/step Wall: 1511.86, 0.00996109/step, 30.8448 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38852500 1937.4903 10451.6483 6916.3425 89.1482 -81608.4379 604.0440 0.0000 0.0000 24432.6977 -37177.0669 310.4939 -61609.7646 -36999.5294 311.0409 -369.4398 -322.5904 348795.9172 -15.3162 -15.6347 PRESSURE: 38853000 -601.541 -249.278 80.0266 -249.278 27.2345 164.418 80.0266 164.418 92.0379 GPRESSURE: 38853000 -548.243 -109.526 133.706 -106.303 -88.4751 116.146 162.769 41.4482 214.77 PRESSAVG: 38853000 54.4318 4.43665 9.50059 4.43665 -31.1177 6.99819 9.50059 6.99819 5.30209 GPRESSAVG: 38853000 54.651 4.77401 7.8393 5.02451 -31.5045 7.17495 8.67357 6.07032 4.17405 TIMING: 38853000 CPU: 1516.81, 0.00989821/step Wall: 1516.81, 0.00989821/step, 30.6487 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38853000 1859.5940 10441.1397 6975.7531 93.0294 -81304.7486 571.6163 0.0000 0.0000 24389.6195 -36973.9966 309.9465 -61363.6161 -36786.5443 310.9262 -160.7563 -140.6492 350002.8838 9.5387 9.1068 PRESSURE: 38853500 137.33 99.9748 -71.3092 99.9748 113.439 -231.22 -71.3092 -231.22 247.721 GPRESSURE: 38853500 162.661 167.832 -185.217 134.238 151.605 -383.137 92.856 -58.5642 277.386 PRESSAVG: 38853500 32.6546 -16.7815 -0.545443 -16.7815 -40.6655 14.8235 -0.545443 14.8235 -33.0854 GPRESSAVG: 38853500 31.937 -20.263 0.100854 -17.0809 -38.9714 13.5877 0.960227 16.1772 -33.5938 TIMING: 38853500 CPU: 1521.75, 0.00987203/step Wall: 1521.75, 0.00987203/step, 30.5663 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38853500 1916.2158 10475.1178 6913.3122 97.9367 -81279.1647 650.8153 0.0000 0.0000 24436.6568 -36789.1101 310.5442 -61225.7669 -36616.9513 311.2757 166.1636 197.2175 350908.1911 -13.6988 -13.5427 LDB: ============= START OF LOAD BALANCING ============== 1525.92 LDB: ============== END OF LOAD BALANCING =============== 1525.92 LDB: =============== DONE WITH MIGRATION ================ 1525.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1526.32 LDB: Largest compute 100 load 0.041634 is 12.6% of average load 0.330851 LDB: Average compute 0.012441 is 3.8% of average load 0.330851 LDB: TIME 1526.32 LOAD: AVG 0.330851 MAX 0.35398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1526.32 LOAD: AVG 0.330851 MAX 0.35398 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1526.33 LOAD: AVG 0.330851 MAX 0.349301 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1526.33 LDB: =============== DONE WITH MIGRATION ================ 1526.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 38854000 118.409 96.4367 115.78 96.4367 -505.143 -177.674 115.78 -177.674 52.1635 GPRESSURE: 38854000 181.784 30.7052 139.402 214.883 -526.039 -85.8993 54.3781 -136.97 123.053 PRESSAVG: 38854000 41.7173 -53.4208 42.9985 -53.4208 -14.7307 -2.97106 42.9985 -2.97106 -11.1735 GPRESSAVG: 38854000 42.258 -52.723 42.7398 -54.4532 -15.0737 -2.16217 42.9013 -4.74608 -10.575 TIMING: 38854000 CPU: 1526.71, 0.00992471/step Wall: 1526.71, 0.00992471/step, 30.728 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38854000 1920.9371 10393.5557 6912.8515 99.2096 -81437.3691 484.6151 0.0000 0.0000 24502.1045 -37124.0956 311.3759 -61626.2001 -36945.0389 311.5572 -111.5235 -73.7341 350863.9127 5.2710 5.5364 PRESSURE: 38854500 -116.234 -191.944 -156.572 -191.944 -398.373 -241.666 -156.572 -241.666 -711.191 GPRESSURE: 38854500 -182.611 -174.626 -112.726 -188.689 -311.556 -33.0657 -89.8981 -157.97 -603.924 PRESSAVG: 38854500 71.262 -7.4063 37.361 -7.4063 -109.916 0.55757 37.361 0.55757 15.6483 GPRESSAVG: 38854500 69.0979 -7.16561 37.4086 -8.08365 -109.189 0.0497585 38.5684 2.05777 13.9095 TIMING: 38854500 CPU: 1531.63, 0.00984272/step Wall: 1531.63, 0.00984272/step, 30.4728 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38854500 1932.2121 10390.2723 6933.0139 93.2381 -81693.2368 705.7634 0.0000 0.0000 24292.5457 -37346.1913 308.7128 -61638.7370 -37157.6159 309.8881 -408.5994 -366.0307 349965.6907 -7.6686 -8.7271 PRESSURE: 38855000 -169.359 160.798 73.2361 160.798 -195.717 -221.581 73.2361 -221.581 -369.758 GPRESSURE: 38855000 -66.0345 185.397 19.0455 52.0068 -252.961 -164.062 -39.1558 -194.117 -371.405 PRESSAVG: 38855000 35.0671 40.9828 11.8627 40.9828 -60.3066 15.0785 11.8627 15.0785 -18.6259 GPRESSAVG: 38855000 35.1575 38.4244 12.8602 43.7281 -59.4898 17.477 10.9015 15.0581 -18.4368 TIMING: 38855000 CPU: 1536.56, 0.00986603/step Wall: 1536.56, 0.00986603/step, 30.5436 hours remaining, 3776.113281 MB of memory 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 1927.4911 10366.1015 6899.9686 82.5775 -81786.9190 561.6706 0.0000 0.0000 24319.0471 -37630.0625 309.0496 -61949.1097 -37458.6372 308.2327 -244.9446 -230.1338 349934.4070 -14.6218 -14.2564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38855000 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 LDB: ============= START OF LOAD BALANCING ============== 1541.74 LDB: ============== END OF LOAD BALANCING =============== 1541.74 LDB: =============== DONE WITH MIGRATION ================ 1541.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1542.13 LDB: Largest compute 2528 load 0.041715 is 12.7% of average load 0.329497 LDB: Average compute 0.012438 is 3.8% of average load 0.329497 LDB: TIME 1542.14 LOAD: AVG 0.329497 MAX 0.361449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1542.14 LOAD: AVG 0.329497 MAX 0.361449 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1542.14 LOAD: AVG 0.329497 MAX 0.348532 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1542.14 LDB: =============== DONE WITH MIGRATION ================ 1542.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 38855500 -23.407 120.811 -38.0008 120.811 -458.632 217.558 -38.0008 217.558 -262.31 GPRESSURE: 38855500 -56.3465 85.8019 -2.65627 239.887 -484.144 76.5855 34.0907 175.95 -76.1602 PRESSAVG: 38855500 -5.87861 45.2369 13.961 45.2369 17.0398 60.2093 13.961 60.2093 -30.0473 GPRESSAVG: 38855500 -7.24701 46.354 15.0944 45.5978 19.3414 57.4199 16.9083 61.6435 -29.1556 TIMING: 38855500 CPU: 1541.52, 0.00991593/step Wall: 1541.52, 0.00991593/step, 30.6967 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38855500 1893.6742 10265.2223 6885.9263 88.1107 -81835.6268 793.7206 0.0000 0.0000 24440.2070 -37468.7655 310.5893 -61908.9726 -37278.3762 308.4771 -248.1164 -205.5504 351435.5672 -6.2954 -5.6871 PRESSURE: 38856000 537.928 122.099 -190.783 122.099 -510.069 59.6467 -190.783 59.6467 -201.615 GPRESSURE: 38856000 576.278 50.4835 -153.085 132.971 -513.644 154.35 -112.985 16.9886 -151.91 PRESSAVG: 38856000 25.0431 -49.8182 19.3967 -49.8182 -7.85301 80.2328 19.3967 80.2328 3.37056 GPRESSAVG: 38856000 25.8464 -50.4758 19.2369 -51.8606 -7.02347 81.4009 17.8044 78.9955 2.62937 TIMING: 38856000 CPU: 1546.48, 0.00990936/step Wall: 1546.48, 0.00990936/step, 30.675 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38856000 1926.9421 10417.3498 6911.6445 89.6878 -81677.3565 642.8354 0.0000 0.0000 24087.7115 -37601.1854 306.1098 -61688.8969 -37428.1061 307.3955 -57.9186 -29.7586 350822.2385 6.8535 7.1508 PRESSURE: 38856500 388.623 47.7909 183.315 47.7909 -4.68379 -253.609 183.315 -253.609 -23.1743 GPRESSURE: 38856500 526.926 38.9317 109.375 -93.9404 69.3472 -323.294 27.9042 -240.273 -147.483 PRESSAVG: 38856500 -24.3142 4.49482 35.9611 4.49482 33.2212 -13.3766 35.9611 -13.3766 -12.1528 GPRESSAVG: 38856500 -24.3972 5.7414 35.6298 5.37574 33.3694 -12.9567 35.3136 -14.8964 -14.0889 TIMING: 38856500 CPU: 1551.44, 0.00993484/step Wall: 1551.44, 0.00993484/step, 30.7525 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38856500 1932.0658 10376.5128 6912.6483 86.8116 -81542.3073 547.3345 0.0000 0.0000 24286.2342 -37400.7003 308.6326 -61686.9345 -37234.8852 308.4410 120.2551 149.5966 349656.2628 -1.0819 -1.7056 LDB: ============= START OF LOAD BALANCING ============== 1557.59 LDB: ============== END OF LOAD BALANCING =============== 1557.59 LDB: =============== DONE WITH MIGRATION ================ 1557.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1557.99 LDB: Largest compute 2578 load 0.040954 is 12.3% of average load 0.332266 LDB: Average compute 0.012502 is 3.8% of average load 0.332266 LDB: TIME 1557.99 LOAD: AVG 0.332266 MAX 0.363498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1557.99 LOAD: AVG 0.332266 MAX 0.363498 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1557.99 LOAD: AVG 0.332266 MAX 0.351791 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1558 LDB: =============== DONE WITH MIGRATION ================ 1558 Info: useSync: 1 useProxySync: 0 PRESSURE: 38857000 -74.9226 -115.11 -165.687 -115.11 -120.672 275.293 -165.687 275.293 -91.6566 GPRESSURE: 38857000 -63.4147 -25.9614 -177.092 -102.995 -24.9792 244.481 94.5008 242.671 -108.661 PRESSAVG: 38857000 -2.44325 -68.0745 22.6896 -68.0745 -42.1421 32.2488 22.6896 32.2488 28.2921 GPRESSAVG: 38857000 -3.39804 -68.1517 22.1598 -67.0854 -42.6819 31.1222 22.5479 31.7895 27.0128 TIMING: 38857000 CPU: 1556.4, 0.00991784/step Wall: 1556.4, 0.00991784/step, 30.6985 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38857000 1965.4756 10514.2636 6903.6572 82.8645 -81788.3941 719.7186 0.0000 0.0000 24382.0743 -37220.3404 309.8506 -61602.4147 -37038.7991 310.0114 -95.7504 -65.6851 348438.0442 -5.4311 -6.3557 PRESSURE: 38857500 -44.2558 156.106 217.601 156.106 717.196 -295.674 217.601 -295.674 -163.777 GPRESSURE: 38857500 140.606 105.299 164.766 126.359 599.056 -293.691 197.222 -220.878 -141.554 PRESSAVG: 38857500 29.7146 10.1989 -29.4091 10.1989 -54.5375 -1.05705 -29.4091 -1.05705 -6.40313 GPRESSAVG: 38857500 28.401 9.73251 -29.1154 8.70426 -55.6132 -1.47242 -31.9196 -2.30362 -4.9229 TIMING: 38857500 CPU: 1561.36, 0.00991748/step Wall: 1561.36, 0.00991748/step, 30.696 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38857500 1939.1851 10509.5006 6906.1495 85.0838 -81381.9078 493.0964 0.0000 0.0000 24501.9653 -36946.9271 311.3742 -61448.8924 -36769.9188 310.8777 169.7212 199.3693 350004.9321 -10.4087 -10.7117 PRESSURE: 38858000 902.691 96.5562 175.491 96.5562 183.917 -207.361 175.491 -207.361 62.0295 GPRESSURE: 38858000 1069.71 -14.3117 126.884 -7.0388 214.026 -234.495 212.76 -190.286 -22.2842 PRESSAVG: 38858000 36.0647 -6.88881 13.3138 -6.88881 28.8837 15.7352 13.3138 15.7352 -62.4501 GPRESSAVG: 38858000 37.5689 -5.42501 14.9711 -9.4821 28.6788 16.5738 11.984 14.8732 -60.8742 TIMING: 38858000 CPU: 1566.3, 0.00987601/step Wall: 1566.3, 0.00987601/step, 30.5663 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38858000 1817.1416 10416.2409 6878.8478 92.6102 -81837.6658 873.1945 0.0000 0.0000 24421.5653 -37338.0654 310.3524 -61759.6307 -37156.6055 310.7556 382.8792 420.4850 348985.3033 0.8327 1.7912 PRESSURE: 38858500 -669.48 -345.5 -141.862 -345.5 -471.897 -37.9625 -141.862 -37.9625 206.104 GPRESSURE: 38858500 -570.758 -95.8637 -205.172 -290.081 -423.308 5.14385 -60.4073 -125.388 157.682 PRESSAVG: 38858500 21.1927 8.04821 94.743 8.04821 -31.5639 17.7248 94.743 17.7248 -13.1907 GPRESSAVG: 38858500 21.5455 8.29902 94.6731 7.53575 -32.3945 17.7799 93.7701 17.8176 -12.8502 TIMING: 38858500 CPU: 1571.24, 0.00987725/step Wall: 1571.24, 0.00987725/step, 30.5687 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38858500 1874.8868 10509.5169 6871.9356 84.0681 -81254.8973 284.9659 0.0000 0.0000 24441.2869 -37188.2371 310.6031 -61629.5241 -37019.2040 309.6445 -311.7574 -278.7945 350459.6367 -7.8539 -7.8997 LDB: ============= START OF LOAD BALANCING ============== 1573.43 LDB: ============== END OF LOAD BALANCING =============== 1573.43 LDB: =============== DONE WITH MIGRATION ================ 1573.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1573.83 LDB: Largest compute 107 load 0.041643 is 12.6% of average load 0.331670 LDB: Average compute 0.012485 is 3.8% of average load 0.331670 LDB: TIME 1573.83 LOAD: AVG 0.33167 MAX 0.358582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1573.83 LOAD: AVG 0.33167 MAX 0.358582 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1573.84 LOAD: AVG 0.33167 MAX 0.3514 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1573.84 LDB: =============== DONE WITH MIGRATION ================ 1573.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 38859000 -190.27 268.457 76.652 268.457 366.813 172.648 76.652 172.648 29.7992 GPRESSURE: 38859000 -141.915 163.923 139.94 241.792 428.992 222.936 53.0228 299.115 18.3987 PRESSAVG: 38859000 -21.001 -25.7189 30.4112 -25.7189 70.6301 -29.5173 30.4112 -29.5173 -4.31213 GPRESSAVG: 38859000 -23.0914 -24.7242 29.7261 -25.1245 71.5878 -29.0939 30.7102 -27.8059 -5.78444 TIMING: 38859000 CPU: 1576.21, 0.00993926/step Wall: 1576.21, 0.00993926/step, 30.7592 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38859000 1904.8879 10418.1832 6913.3976 104.1637 -81374.0082 520.5454 0.0000 0.0000 24391.3429 -37121.4874 309.9684 -61512.8303 -36937.7165 309.8486 68.7810 101.8252 349107.0274 15.1057 14.2373 PRESSURE: 38859500 347.766 416.013 -42.336 416.013 -577.227 -471.537 -42.336 -471.537 138.553 GPRESSURE: 38859500 334.584 311.645 -60.173 468.385 -465.74 -508.594 41.1299 -200.231 90.9061 PRESSAVG: 38859500 -25.9538 4.96449 -48.1421 4.96449 75.1174 -23.3777 -48.1421 -23.3777 -14.9433 GPRESSAVG: 38859500 -27.7135 2.54917 -46.0162 5.13724 76.4098 -20.2703 -49.3954 -24.663 -14.7334 TIMING: 38859500 CPU: 1581.16, 0.00990285/step Wall: 1581.16, 0.00990285/step, 30.6452 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38859500 1897.5563 10489.8333 6920.7903 76.6209 -81644.4514 673.9087 0.0000 0.0000 24321.3296 -37264.4123 309.0786 -61585.7419 -37083.4150 310.0318 -30.3025 -13.4167 349575.4611 11.4068 11.3210 PRESSURE: 38860000 -49.0383 403.377 -158.113 403.377 -28.7981 41.5636 -158.113 41.5636 -47.221 GPRESSURE: 38860000 -69.4655 386.132 -316.275 164.338 -104.184 -13.4327 88.7301 -6.24656 35.6942 PRESSAVG: 38860000 -37.8064 -32.8276 40.0678 -32.8276 9.5562 -50.1319 40.0678 -50.1319 21.8912 GPRESSAVG: 38860000 -38.0583 -30.9952 37.9076 -34.3075 8.44633 -51.7185 40.9822 -49.9187 22.4942 TIMING: 38860000 CPU: 1586.13, 0.00994592/step Wall: 1586.13, 0.00994592/step, 30.7771 hours remaining, 3776.113281 MB of memory 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 1845.3338 10404.0969 6959.7715 78.3940 -81210.0038 428.8034 0.0000 0.0000 24120.9059 -37372.6982 306.5316 -61493.6041 -37188.2198 309.1120 -41.6858 -45.9851 350437.5139 -2.1197 -2.3726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38860000 WRITING COORDINATES TO DCD FILE AT STEP 38860000 WRITING COORDINATES TO RESTART FILE AT STEP 38860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1589.32 LDB: ============== END OF LOAD BALANCING =============== 1589.32 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1589.32 LDB: ============= START OF LOAD BALANCING ============== 1589.72 LDB: Largest compute 2647 load 0.041573 is 12.6% of average load 0.330196 LDB: Average compute 0.012450 is 3.8% of average load 0.330196 LDB: TIME 1589.72 LOAD: AVG 0.330196 MAX 0.356335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1589.72 LOAD: AVG 0.330196 MAX 0.356335 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1589.72 LOAD: AVG 0.330196 MAX 0.349423 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1589.73 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1589.73 PRESSURE: 38860500 27.1264 56.8215 -57.7841 56.8215 267.455 -153.722 -57.7841 -153.722 -263.736 GPRESSURE: 38860500 31.8251 143.87 -107.787 179.064 259.808 -102.034 -152.496 -68.0643 -163.708 PRESSAVG: 38860500 18.3623 -31.6838 -14.562 -31.6838 8.39678 12.7344 -14.562 12.7344 23.7906 GPRESSAVG: 38860500 18.9155 -31.1344 -14.2731 -31.1545 8.45492 14.2696 -17.3658 13.2526 23.9825 TIMING: 38860500 CPU: 1591.08, 0.00990732/step Wall: 1591.08, 0.00990732/step, 30.6563 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38860500 1888.0971 10343.5047 6920.9710 84.3156 -81579.8103 678.4315 0.0000 0.0000 24509.1992 -37155.2911 311.4661 -61664.4903 -36975.2282 309.2823 10.2818 42.6418 350375.8504 16.8499 17.1176 PRESSURE: 38861000 211.315 -93.4399 -96.1835 -93.4399 396.507 -153.193 -96.1835 -153.193 278.387 GPRESSURE: 38861000 189.721 -91.4927 -135.962 -18.9874 444.84 -204.097 -38.5447 -155.638 256.305 PRESSAVG: 38861000 41.5625 -7.51306 20.6156 -7.51306 -50.0499 62.3196 20.6156 62.3196 -22.1413 GPRESSAVG: 38861000 41.0484 -7.23916 21.1673 -7.88535 -51.4402 61.5121 19.754 63.7752 -23.0451 TIMING: 38861000 CPU: 1596.03, 0.00989307/step Wall: 1596.03, 0.00989307/step, 30.6108 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38861000 1853.6864 10480.4410 6909.6534 79.1067 -81852.0517 823.3948 0.0000 0.0000 24542.3236 -37163.4458 311.8870 -61705.7694 -36981.2899 310.0414 295.4031 296.9555 350142.6002 -10.2096 -11.1456 PRESSURE: 38861500 -536.637 -234.879 -68.0767 -234.879 -218.212 367.352 -68.0767 367.352 221.288 GPRESSURE: 38861500 -398.718 -131.097 44.4968 -435.295 -205.244 558.657 106.757 104.203 218.483 PRESSAVG: 38861500 31.5418 5.03246 22.4688 5.03246 -27.2416 71.3783 22.4688 71.3783 2.00445 GPRESSAVG: 38861500 32.8118 2.73526 23.4546 3.17876 -26.8747 70.9733 20.4298 72.0535 1.42624 TIMING: 38861500 CPU: 1601.01, 0.0099587/step Wall: 1601.01, 0.0099587/step, 30.8125 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38861500 1927.9153 10436.9773 6882.0286 87.5305 -81419.4268 458.2588 0.0000 0.0000 24577.0614 -37049.6550 312.3285 -61626.7163 -36866.4320 310.0029 -177.8536 -128.4931 349734.5419 2.1015 2.4544 LDB: ============= START OF LOAD BALANCING ============== 1605.18 LDB: ============== END OF LOAD BALANCING =============== 1605.18 LDB: =============== DONE WITH MIGRATION ================ 1605.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1605.57 LDB: Largest compute 2547 load 0.041487 is 12.5% of average load 0.330738 LDB: Average compute 0.012501 is 3.8% of average load 0.330738 LDB: TIME 1605.57 LOAD: AVG 0.330738 MAX 0.371994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1605.58 LOAD: AVG 0.330738 MAX 0.371994 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1605.58 LOAD: AVG 0.330738 MAX 0.350379 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1605.58 LDB: =============== DONE WITH MIGRATION ================ 1605.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 38862000 -198.365 -75.0065 126.474 -75.0065 318.346 111.883 126.474 111.883 193.02 GPRESSURE: 38862000 -97.7979 16.1998 156.278 5.31264 369.515 33.5974 238.808 344.937 71.5583 PRESSAVG: 38862000 29.3674 -58.1644 107.39 -58.1644 0.522458 31.4598 107.39 31.4598 29.2245 GPRESSAVG: 38862000 29.6774 -57.0177 105.949 -56.6882 0.240621 31.8658 107.579 32.3093 29.6535 TIMING: 38862000 CPU: 1605.94, 0.00986602/step Wall: 1605.94, 0.00986602/step, 30.5244 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38862000 1941.2640 10483.1167 6859.3993 91.3797 -81352.1248 645.3181 0.0000 0.0000 24366.8159 -36964.8310 309.6567 -61331.6469 -36787.5105 310.8820 104.3337 114.4251 350367.9140 19.7048 19.8572 PRESSURE: 38862500 789.797 14.156 31.495 14.156 69.8931 80.5227 31.495 80.5227 773.995 GPRESSURE: 38862500 669.889 -22.7762 9.84285 -38.7115 190.098 -56.6542 56.9117 93.9969 853.55 PRESSAVG: 38862500 30.1865 -37.4252 -9.50401 -37.4252 -10.5463 36.3166 -9.50401 36.3166 11.8686 GPRESSAVG: 38862500 29.1061 -38.1804 -8.96394 -40.853 -11.5111 38.1484 -11.9122 34.5068 12.5046 TIMING: 38862500 CPU: 1610.86, 0.00982934/step Wall: 1610.86, 0.00982934/step, 30.4095 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38862500 1942.0787 10588.2588 6929.2191 89.7151 -81631.8819 707.4455 0.0000 0.0000 24620.3259 -36754.8389 312.8783 -61375.1648 -36571.9500 311.6673 544.5618 571.1793 349244.4665 10.5029 10.0332 PRESSURE: 38863000 -16.6816 -118.592 154.306 -118.592 282.795 83.8731 154.306 83.8731 499.864 GPRESSURE: 38863000 27.6344 -124.224 100.845 -70.6245 324.904 83.6874 360.831 168.347 531.55 PRESSAVG: 38863000 56.875 -44.0515 29.942 -44.0515 -15.4911 38.4466 29.942 38.4466 -2.96957 GPRESSAVG: 38863000 59.1399 -41.7764 32.2444 -43.9448 -16.1362 38.8136 27.54 37.5444 -4.07901 TIMING: 38863000 CPU: 1615.76, 0.00981315/step Wall: 1615.76, 0.00981315/step, 30.3581 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38863000 1944.4946 10492.3484 6949.1998 93.9369 -81550.6794 552.3542 0.0000 0.0000 24511.4152 -37006.9302 311.4943 -61518.3455 -36827.6368 311.3990 255.3259 294.6962 348931.1351 12.8048 12.9749 LDB: ============= START OF LOAD BALANCING ============== 1620.91 LDB: ============== END OF LOAD BALANCING =============== 1620.91 LDB: =============== DONE WITH MIGRATION ================ 1620.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1621.31 LDB: Largest compute 107 load 0.042849 is 12.9% of average load 0.331518 LDB: Average compute 0.012461 is 3.8% of average load 0.331518 LDB: TIME 1621.31 LOAD: AVG 0.331518 MAX 0.36543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1621.31 LOAD: AVG 0.331518 MAX 0.36543 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1621.32 LOAD: AVG 0.331518 MAX 0.351059 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1621.32 LDB: =============== DONE WITH MIGRATION ================ 1621.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 38863500 168.621 -95.7249 -208.624 -95.7249 -139.093 -3.68574 -208.624 -3.68574 -441.159 GPRESSURE: 38863500 52.9641 21.8463 -287.824 -120.078 -33.41 76.4365 -233.567 153.968 -353.596 PRESSAVG: 38863500 -6.38247 -27.0845 -26.1981 -27.0845 -0.563814 -9.70071 -26.1981 -9.70071 -5.00093 GPRESSAVG: 38863500 -8.19811 -26.6487 -27.5026 -26.9602 -0.0330379 -9.36653 -25.2202 -10.387 -4.29729 TIMING: 38863500 CPU: 1620.7, 0.00987774/step Wall: 1620.7, 0.00987774/step, 30.5565 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38863500 1849.6663 10273.2384 6919.0167 90.9984 -81657.9664 736.5613 0.0000 0.0000 24480.5042 -37307.9812 311.1014 -61788.4853 -37127.8365 310.6471 -137.2101 -111.3472 349168.5426 -3.9824 -4.1761 PRESSURE: 38864000 320.487 63.4619 172.77 63.4619 -283.941 -163.1 172.77 -163.1 -385.517 GPRESSURE: 38864000 209.465 195.704 137.525 -68.6337 -49.9519 -114.347 277.746 -194.059 -377.845 PRESSAVG: 38864000 40.1702 -35.642 41.2878 -35.642 -104.415 50.3991 41.2878 50.3991 11.6876 GPRESSAVG: 38864000 41.0254 -34.6649 40.3765 -34.3807 -102.319 50.6442 41.775 48.7644 12.4179 TIMING: 38864000 CPU: 1625.64, 0.00987734/step Wall: 1625.64, 0.00987734/step, 30.5539 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38864000 1904.2270 10378.5612 6928.7825 86.4873 -81738.9141 782.8752 0.0000 0.0000 24144.9653 -37513.0156 306.8374 -61657.9810 -37337.2886 309.3523 -116.3236 -72.7774 349086.1536 -17.5190 -16.2919 PRESSURE: 38864500 157.151 107.668 343.478 107.668 828.515 72.2351 343.478 72.2351 156.749 GPRESSURE: 38864500 222.47 37.5361 296.26 -13.1321 645.764 116.052 322.698 33.3615 212.572 PRESSAVG: 38864500 40.1828 -24.2218 82.9165 -24.2218 -36.2563 -8.72321 82.9165 -8.72321 17.1789 GPRESSAVG: 38864500 40.7023 -22.7901 82.521 -22.9974 -37.3352 -9.19016 81.6264 -8.14516 17.042 TIMING: 38864500 CPU: 1630.59, 0.00990025/step Wall: 1630.59, 0.00990025/step, 30.6234 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38864500 1914.6732 10496.2360 6913.6693 90.5187 -81649.8328 682.0798 0.0000 0.0000 24473.7353 -37078.9204 311.0154 -61552.6558 -36910.9923 309.3364 380.8052 360.2688 348109.7399 7.0351 6.8030 LDB: ============= START OF LOAD BALANCING ============== 1636.75 LDB: ============== END OF LOAD BALANCING =============== 1636.75 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1636.75 LDB: ============= START OF LOAD BALANCING ============== 1637.15 LDB: Largest compute 2547 load 0.042843 is 12.9% of average load 0.331477 LDB: Average compute 0.012423 is 3.7% of average load 0.331477 LDB: TIME 1637.15 LOAD: AVG 0.331477 MAX 0.356517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1637.15 LOAD: AVG 0.331477 MAX 0.356517 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1637.16 LOAD: AVG 0.331477 MAX 0.351107 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1637.16 LDB: =============== DONE WITH MIGRATION ================ 1637.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 38865000 286.837 248.826 22.7542 248.826 182.449 27.7673 22.7542 27.7673 107.288 GPRESSURE: 38865000 136.452 65.8144 160.476 172.216 262.256 89.3671 -76.6922 87.6201 200.831 PRESSAVG: 38865000 2.87136 -69.4308 8.26688 -69.4308 42.4011 -30.1353 8.26688 -30.1353 -11.8762 GPRESSAVG: 38865000 3.14859 -66.8119 8.70953 -69.1835 43.0558 -30.9757 9.06197 -28 -13.8442 TIMING: 38865000 CPU: 1635.57, 0.00995005/step Wall: 1635.57, 0.00995005/step, 30.7761 hours remaining, 3776.113281 MB of memory 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 1873.6774 10496.9319 6965.7535 90.4640 -81538.4302 779.1136 0.0000 0.0000 24349.8797 -36982.6101 309.4414 -61332.4898 -36801.7957 310.7737 192.1911 199.8461 350503.7473 11.1321 10.7867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38865000 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: 38865500 234.877 211.788 -30.4545 211.788 24.4366 -115.529 -30.4545 -115.529 113.891 GPRESSURE: 38865500 241.511 165.35 -167.1 37.1736 53.3993 -130.917 -72.3311 -94.8683 153.639 PRESSAVG: 38865500 31.6943 21.8306 19.4411 21.8306 35.3452 -37.0437 19.4411 -37.0437 6.1665 GPRESSAVG: 38865500 31.6682 24.3129 20.042 19.6128 33.9157 -37.5487 20.6886 -35.4122 7.25796 TIMING: 38865500 CPU: 1640.52, 0.00990509/step Wall: 1640.52, 0.00990509/step, 30.6356 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38865500 1913.5401 10388.8735 6967.2311 99.0233 -81433.6345 457.9331 0.0000 0.0000 24561.7771 -37045.2564 312.1343 -61607.0335 -36863.9585 310.3431 124.4015 149.5162 350845.6568 24.4020 24.2806 PRESSURE: 38866000 -93.2256 196.87 -232.22 196.87 -208.156 -151.992 -232.22 -151.992 32.9588 GPRESSURE: 38866000 -102.609 278.941 9.74373 199.169 -288.3 -182.64 -14.194 -272.004 145.788 PRESSAVG: 38866000 -52.8633 -7.39832 19.1521 -7.39832 -24.0204 53.6505 19.1521 53.6505 -26.1811 GPRESSAVG: 38866000 -54.2746 -8.45782 17.7927 -7.63735 -24.4012 52.493 20.4649 51.4181 -27.7491 TIMING: 38866000 CPU: 1645.48, 0.00991171/step Wall: 1645.48, 0.00991171/step, 30.6547 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38866000 1917.6414 10484.2818 6955.0632 90.6950 -80994.3143 272.3854 0.0000 0.0000 24534.0773 -36740.1702 311.7822 -61274.2475 -36571.0829 311.2328 -89.4743 -81.7072 350124.5842 -34.3549 -35.4750 PRESSURE: 38866500 -198.031 48.9988 -183.279 48.9988 563.49 148.379 -183.279 148.379 260.466 GPRESSURE: 38866500 -128.149 -35.6241 -215.542 -187.278 434.569 218.322 -75.9219 264.935 357.754 PRESSAVG: 38866500 -6.48855 -25.4443 44.1585 -25.4443 17.1442 -1.21465 44.1585 -1.21465 6.96966 GPRESSAVG: 38866500 -5.62917 -27.0203 43.6894 -26.0491 16.6815 -1.96827 45.246 -0.918269 7.14965 TIMING: 38866500 CPU: 1650.4, 0.00985545/step Wall: 1650.4, 0.00985545/step, 30.4793 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38866500 1896.4885 10387.5963 6922.3860 102.2299 -81451.5858 586.2832 0.0000 0.0000 24621.4989 -36935.1032 312.8932 -61556.6020 -36747.0143 311.5855 208.6417 221.3912 350074.9724 5.8751 6.0673 LDB: ============= START OF LOAD BALANCING ============== 1652.6 LDB: ============== END OF LOAD BALANCING =============== 1652.6 LDB: =============== DONE WITH MIGRATION ================ 1652.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1652.99 LDB: Largest compute 107 load 0.043652 is 13.2% of average load 0.331432 LDB: Average compute 0.012457 is 3.8% of average load 0.331432 LDB: TIME 1653 LOAD: AVG 0.331432 MAX 0.357546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1653 LOAD: AVG 0.331432 MAX 0.357546 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1653 LOAD: AVG 0.331432 MAX 0.351151 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1653 LDB: =============== DONE WITH MIGRATION ================ 1653 Info: useSync: 1 useProxySync: 0 PRESSURE: 38867000 -32.8405 -347.778 207.486 -347.778 -295.453 -166.345 207.486 -166.345 -734.693 GPRESSURE: 38867000 -137.573 -288.726 285.054 -291.365 -256.199 -26.1881 44.8771 -304.161 -598.684 PRESSAVG: 38867000 -58.8687 -41.7745 17.8172 -41.7745 21.0784 -32.6867 17.8172 -32.6867 10.4308 GPRESSAVG: 38867000 -58.689 -40.2948 18.2633 -40.9336 21.3276 -34.9392 18.0103 -31.668 11.023 TIMING: 38867000 CPU: 1655.36, 0.0099088/step Wall: 1655.36, 0.00990879/step, 30.6429 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38867000 1888.9485 10447.8165 6904.4893 91.9998 -81290.1615 466.7203 0.0000 0.0000 24301.6378 -37188.5493 308.8284 -61490.1871 -37014.5032 310.5843 -354.3288 -330.8185 350656.0249 -9.1198 -8.7795 PRESSURE: 38867500 225.098 -211.783 -61.5872 -211.783 9.17631 -34.9149 -61.5872 -34.9149 -137.961 GPRESSURE: 38867500 232.906 -222.978 -121.121 -148.414 20.1671 -58.4589 -170.565 -82.8099 -84.4054 PRESSAVG: 38867500 -2.71076 -46.0004 73.3519 -46.0004 3.76101 -54.3241 73.3519 -54.3241 31.1433 GPRESSAVG: 38867500 -2.56407 -47.3304 73.4185 -45.2179 4.85135 -53.8565 72.68 -54.1101 31.4954 TIMING: 38867500 CPU: 1660.28, 0.00984541/step Wall: 1660.28, 0.00984541/step, 30.4456 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38867500 1762.2578 10348.5257 6897.8067 88.0712 -81604.5211 792.8395 0.0000 0.0000 24340.8309 -37374.1893 309.3264 -61715.0202 -37206.7262 309.1165 32.1044 56.2227 349353.8493 10.7312 11.2609 PRESSURE: 38868000 791.92 -72.161 -106.624 -72.161 316.435 -156.234 -106.624 -156.234 61.5859 GPRESSURE: 38868000 812.704 113.943 -152.543 -72.9563 323.958 -98.9594 143.552 -129.467 81.0044 PRESSAVG: 38868000 17.6058 -63.4393 -17.79 -63.4393 -61.6844 -5.05952 -17.79 -5.05952 -8.10157 GPRESSAVG: 38868000 17.9548 -63.307 -17.2102 -62.2455 -62.0181 -3.84778 -16.4926 -5.50035 -9.20168 TIMING: 38868000 CPU: 1665.19, 0.00980974/step Wall: 1665.19, 0.00980974/step, 30.3339 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38868000 1898.3128 10294.8884 6885.9899 86.1088 -81401.3133 568.2413 0.0000 0.0000 24365.7841 -37301.9879 309.6436 -61667.7721 -37123.4183 308.5480 389.9801 405.8890 349192.6835 -17.3934 -17.7550 LDB: ============= START OF LOAD BALANCING ============== 1668.37 LDB: ============== END OF LOAD BALANCING =============== 1668.37 LDB: =============== DONE WITH MIGRATION ================ 1668.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1668.76 LDB: Largest compute 107 load 0.044327 is 13.4% of average load 0.331014 LDB: Average compute 0.012495 is 3.8% of average load 0.331014 LDB: TIME 1668.76 LOAD: AVG 0.331014 MAX 0.360792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1668.77 LOAD: AVG 0.331014 MAX 0.360792 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1668.77 LOAD: AVG 0.331014 MAX 0.350559 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1668.77 LDB: =============== DONE WITH MIGRATION ================ 1668.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 38868500 -265.954 135.616 226.712 135.616 129.01 9.43256 226.712 9.43256 -27.751 GPRESSURE: 38868500 -244.051 186.503 153.66 49.4131 281.81 105.961 298.921 39.4828 -177.37 PRESSAVG: 38868500 45.5617 -27.9084 -32.6434 -27.9084 -73.9459 40.8157 -32.6434 40.8157 -17.7221 GPRESSAVG: 38868500 45.192 -26.7012 -32.2597 -27.6377 -73.5765 40.5074 -32.2014 39.1821 -17.1829 TIMING: 38868500 CPU: 1670.16, 0.00994636/step Wall: 1670.16, 0.00994636/step, 30.755 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38868500 1871.7891 10360.9135 6907.2389 97.4033 -81541.8360 566.7286 0.0000 0.0000 24302.9394 -37434.8231 308.8449 -61737.7626 -37258.3543 308.7687 -54.8983 -46.5369 348939.6186 -15.3688 -15.1891 PRESSURE: 38869000 383.737 62.6669 -205.668 62.6669 567.36 -178.866 -205.668 -178.866 724.037 GPRESSURE: 38869000 427.53 29.051 -190.498 -85.244 639.5 -195.718 -108.488 -255.435 660.223 PRESSAVG: 38869000 -7.87855 -10.9446 14.3098 -10.9446 -33.1041 33.2232 14.3098 33.2232 22.12 GPRESSAVG: 38869000 -8.77702 -10.0885 15.6743 -11.2305 -30.3263 33.0351 13.9329 34.5687 22.0221 TIMING: 38869000 CPU: 1675.12, 0.00992123/step Wall: 1675.12, 0.00992123/step, 30.6759 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38869000 1902.3877 10518.0980 6877.8528 83.9936 -81462.4825 639.8944 0.0000 0.0000 24363.5401 -37076.7158 309.6150 -61440.2559 -36892.8746 310.3759 558.3781 575.7507 349040.2346 -6.2876 -5.6937 PRESSURE: 38869500 -5.35701 266.918 -158.292 266.918 -248.845 301.708 -158.292 301.708 444.101 GPRESSURE: 38869500 139.615 199.561 -151.303 232.832 -260.819 332.326 21.116 161.279 393.118 PRESSAVG: 38869500 -63.5345 -0.723658 16.8791 -0.723658 23.7301 7.54725 16.8791 7.54725 -24.6613 GPRESSAVG: 38869500 -62.7002 -2.93527 14.5779 -2.82074 22.9844 8.02412 17.2023 8.40742 -23.8207 TIMING: 38869500 CPU: 1680.04, 0.00984603/step Wall: 1680.04, 0.00984603/step, 30.442 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38869500 1880.8988 10549.5391 6874.9647 88.7206 -81429.9402 538.7421 0.0000 0.0000 24533.0056 -36964.0694 311.7686 -61497.0751 -36777.8879 310.6612 63.2998 90.6381 350327.2305 -21.4886 -21.1788 LDB: ============= START OF LOAD BALANCING ============== 1684.21 LDB: ============== END OF LOAD BALANCING =============== 1684.21 LDB: =============== DONE WITH MIGRATION ================ 1684.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1684.61 LDB: Largest compute 107 load 0.042803 is 12.9% of average load 0.330857 LDB: Average compute 0.012485 is 3.8% of average load 0.330857 LDB: TIME 1684.61 LOAD: AVG 0.330857 MAX 0.356673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1684.61 LOAD: AVG 0.330857 MAX 0.356673 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1684.61 LOAD: AVG 0.330857 MAX 0.35029 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1684.62 LDB: =============== DONE WITH MIGRATION ================ 1684.62 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 -414.814 261.88 -27.0914 261.88 -86.1343 126.723 -27.0914 126.723 43.2805 GPRESSURE: 38870000 -390.067 360.314 -50.2941 211.683 -127.205 184.227 -124.596 123.391 152.087 PRESSAVG: 38870000 10.2342 -58.7139 -2.30606 -58.7139 -29.2198 -10.6342 -2.30606 -10.6342 -23.0867 GPRESSAVG: 38870000 11.0217 -57.9575 -0.938155 -58.0337 -29.8266 -11.1065 -3.62189 -10.3806 -23.5278 TIMING: 38870000 CPU: 1685, 0.00990813/step Wall: 1685, 0.00990813/step, 30.6326 hours remaining, 3776.113281 MB of memory 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 1890.1927 10439.1786 6888.1458 82.0116 -81261.6064 464.5385 0.0000 0.0000 24465.4417 -37032.0975 310.9100 -61497.5392 -36844.5430 310.1817 -152.5559 -121.7283 350754.7857 -14.0241 -14.1109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38870000 PRESSURE: 38870500 -98.9344 63.846 -74.3446 63.846 -223.295 -466.076 -74.3446 -466.076 -690.07 GPRESSURE: 38870500 -68.3043 88.0674 -293.293 35.4025 -215.757 -470.764 20.915 -344.145 -633.648 PRESSAVG: 38870500 30.1537 -18.3594 -34.2117 -18.3594 -24.4854 10.8144 -34.2117 10.8144 -5.8846 GPRESSAVG: 38870500 29.9202 -18.2285 -35.1024 -18.9812 -22.2051 8.63482 -30.9526 9.8413 -4.40043 TIMING: 38870500 CPU: 1689.92, 0.00983949/step Wall: 1689.92, 0.00983949/step, 30.4191 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38870500 1953.2922 10427.2118 6922.0747 91.2930 -81478.7799 446.3315 0.0000 0.0000 24422.4821 -37216.0945 310.3641 -61638.5766 -37036.5972 309.6797 -337.4333 -305.9031 349824.6154 -0.0721 1.1049 PRESSURE: 38871000 328.321 -20.7739 137.433 -20.7739 81.6067 394.659 137.433 394.659 -269.351 GPRESSURE: 38871000 319.08 -116.321 -32.0178 -33.5365 129.438 450.058 251.62 354.723 -190.948 PRESSAVG: 38871000 57.0961 -4.99749 -6.28962 -4.99749 -49.1783 21.9406 -6.28962 21.9406 25.4368 GPRESSAVG: 38871000 56.3849 -5.15214 -9.27716 -4.15306 -48.2975 22.6049 -6.78982 21.8732 25.4083 TIMING: 38871000 CPU: 1694.83, 0.0098352/step Wall: 1694.83, 0.0098352/step, 30.4044 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38871000 1922.3227 10490.4711 6903.7227 90.1104 -81523.0094 749.8228 0.0000 0.0000 24167.6001 -37198.9596 307.1250 -61366.5597 -37032.7285 309.3477 46.8592 85.8566 349300.8371 11.1182 11.1652 LDB: ============= START OF LOAD BALANCING ============== 1699.95 LDB: ============== END OF LOAD BALANCING =============== 1699.95 LDB: =============== DONE WITH MIGRATION ================ 1699.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1700.34 LDB: Largest compute 107 load 0.042070 is 12.8% of average load 0.329657 LDB: Average compute 0.012420 is 3.8% of average load 0.329657 LDB: TIME 1700.35 LOAD: AVG 0.329657 MAX 0.353593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1700.35 LOAD: AVG 0.329657 MAX 0.353593 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1700.35 LOAD: AVG 0.329657 MAX 0.34892 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1700.35 LDB: =============== DONE WITH MIGRATION ================ 1700.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 38871500 -449.223 2.60829 83.0608 2.60829 -859.001 235.353 83.0608 235.353 -209.208 GPRESSURE: 38871500 -458.013 45.7096 106.393 144.145 -981.459 203.524 -1.10289 359.594 -60.433 PRESSAVG: 38871500 41.5849 -13.3545 40.0631 -13.3545 6.04349 28.4302 40.0631 28.4302 7.11746 GPRESSAVG: 38871500 41.4592 -13.1031 40.9774 -12.548 4.79908 28.651 42.6158 28.2016 7.35415 TIMING: 38871500 CPU: 1699.72, 0.00977412/step Wall: 1699.72, 0.00977412/step, 30.2142 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38871500 1916.7767 10447.2534 6907.6414 87.4024 -81321.3580 391.1179 0.0000 0.0000 24339.9668 -37231.1993 309.3155 -61571.1661 -37053.6133 309.0796 -505.8108 -499.9685 351379.9576 18.2486 17.8708 PRESSURE: 38872000 345.708 176.482 -201.292 176.482 347.166 212.759 -201.292 212.759 669.321 GPRESSURE: 38872000 369.482 124.679 -176.247 50.5623 312.058 178.211 -219.925 287.905 673.835 PRESSAVG: 38872000 -0.669543 -38.7834 122.5 -38.7834 -13.1333 26.7638 122.5 26.7638 -27.3048 GPRESSAVG: 38872000 -0.639519 -36.6696 123.212 -40.1536 -12.621 27.0998 121.063 23.9842 -27.4872 TIMING: 38872000 CPU: 1704.6, 0.00976284/step Wall: 1704.6, 0.00976284/step, 30.178 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38872000 1869.4539 10358.7762 6891.2258 85.6453 -81580.2524 757.3548 0.0000 0.0000 24343.2390 -37274.5574 309.3570 -61617.7964 -37096.2101 309.4842 454.0650 451.7914 350781.1220 -13.7025 -13.5826 PRESSURE: 38872500 -115.009 -241.774 -37.4128 -241.774 129.926 379.478 -37.4128 379.478 -497.641 GPRESSURE: 38872500 -48.4697 -229.663 127.474 -273.509 144.566 294.185 -9.13738 259.703 -522.202 PRESSAVG: 38872500 11.7952 2.32829 40.0113 2.32829 -10.4364 46.6919 40.0113 46.6919 27.6126 GPRESSAVG: 38872500 12.2564 0.440505 40.0397 2.73307 -10.5731 46.0025 39.2649 45.2824 28.3097 TIMING: 38872500 CPU: 1709.54, 0.00986914/step Wall: 1709.54, 0.00986914/step, 30.5052 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38872500 1967.8153 10384.3956 6949.8648 89.0476 -81450.1589 579.5606 0.0000 0.0000 24350.1489 -37129.3261 309.4449 -61479.4751 -36950.5524 309.7765 -160.9081 -142.0351 350761.1994 9.6571 9.9977 LDB: ============= START OF LOAD BALANCING ============== 1715.71 LDB: ============== END OF LOAD BALANCING =============== 1715.71 LDB: =============== DONE WITH MIGRATION ================ 1715.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1716.11 LDB: Largest compute 77 load 0.044045 is 13.2% of average load 0.332540 LDB: Average compute 0.012508 is 3.8% of average load 0.332540 LDB: TIME 1716.11 LOAD: AVG 0.33254 MAX 0.362465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1716.12 LOAD: AVG 0.33254 MAX 0.362465 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1716.12 LOAD: AVG 0.33254 MAX 0.352191 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1716.12 LDB: =============== DONE WITH MIGRATION ================ 1716.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 38873000 45.0804 114.792 -213.083 114.792 234.528 -230.626 -213.083 -230.626 26.7964 GPRESSURE: 38873000 78.2938 116.428 -167.771 -37.4223 218.623 -274.159 -267.888 -266.583 38.2706 PRESSAVG: 38873000 59.8855 41.2118 5.97886 41.2118 -33.9176 16.3061 5.97886 16.3061 3.84952 GPRESSAVG: 38873000 59.0077 41.5704 4.05022 40.5407 -32.6911 16.5273 6.79928 16.8959 3.92278 TIMING: 38873000 CPU: 1714.52, 0.00997008/step Wall: 1714.52, 0.00997008/step, 30.8158 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38873000 1939.0908 10459.8651 6945.3818 104.5859 -81668.6609 503.2994 0.0000 0.0000 24279.8635 -37436.5744 308.5517 -61716.4379 -37260.1848 309.3757 102.1350 111.7290 349553.9157 9.9391 10.0798 PRESSURE: 38873500 31.2076 14.505 -175.541 14.505 11.4621 -105.57 -175.541 -105.57 -130.367 GPRESSURE: 38873500 88.1606 112.786 -323.316 74.8251 -37.6853 -181.389 -199.101 -350.519 -122.879 PRESSAVG: 38873500 37.2591 1.19274 -14.6265 1.19274 -46.1723 20.7346 -14.6265 20.7346 3.49834 GPRESSAVG: 38873500 37.6906 1.16943 -15.9463 2.06748 -44.8105 22.6104 -12.776 19.7392 3.79519 TIMING: 38873500 CPU: 1719.44, 0.00982928/step Wall: 1719.44, 0.00982928/step, 30.3793 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38873500 1923.3507 10422.3798 6889.4666 83.1520 -81473.6229 383.7139 0.0000 0.0000 24369.8862 -37401.6736 309.6957 -61771.5599 -37227.9090 309.5847 -29.2323 -24.1346 349280.2558 -1.8049 -1.1082 PRESSURE: 38874000 -261.468 223.882 37.4962 223.882 -524.37 -283.809 37.4962 -283.809 -673.683 GPRESSURE: 38874000 -228.513 273.725 -44.4324 173.943 -606.497 -324.942 -12.8118 -278.737 -558.744 PRESSAVG: 38874000 15.4408 52.494 34.6323 52.494 -2.71193 -40.6932 34.6323 -40.6932 12.0634 GPRESSAVG: 38874000 13.6592 52.9331 36.2194 53.5924 -5.26097 -42.0358 32.346 -40.9265 13.5983 TIMING: 38874000 CPU: 1724.35, 0.00983304/step Wall: 1724.35, 0.00983304/step, 30.3895 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38874000 1925.3577 10415.9155 6949.5875 78.5054 -81509.1204 549.8120 0.0000 0.0000 24410.4422 -37179.5001 310.2111 -61589.9423 -37000.4990 310.1198 -486.5070 -464.5847 348933.0373 8.2641 7.3322 PRESSURE: 38874500 -563.71 -84.3737 -149.086 -84.3737 -430.2 -315.453 -149.086 -315.453 -69.5757 GPRESSURE: 38874500 -484.946 -158.056 -133.94 -107.015 -465.857 -190.335 -84.6824 -73.8546 -107.962 PRESSAVG: 38874500 9.74642 36.6425 -25.1855 36.6425 23.5528 14.7049 -25.1855 14.7049 23.5213 GPRESSAVG: 38874500 9.99743 36.3215 -24.9981 37.4374 23.933 14.4252 -22.1748 15.3034 21.5465 TIMING: 38874500 CPU: 1729.3, 0.00988854/step Wall: 1729.3, 0.00988854/step, 30.5597 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38874500 1888.2542 10429.1964 6916.1872 84.6320 -81539.5954 615.8295 0.0000 0.0000 24501.4834 -37104.0126 311.3680 -61605.4960 -36925.1655 310.6370 -354.4954 -352.9218 349496.8128 18.9402 18.4923 LDB: ============= START OF LOAD BALANCING ============== 1731.49 LDB: ============== END OF LOAD BALANCING =============== 1731.49 LDB: =============== DONE WITH MIGRATION ================ 1731.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1731.88 LDB: Largest compute 78 load 0.042364 is 12.8% of average load 0.330350 LDB: Average compute 0.012459 is 3.8% of average load 0.330350 LDB: TIME 1731.89 LOAD: AVG 0.33035 MAX 0.361233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1731.89 LOAD: AVG 0.33035 MAX 0.361233 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1731.89 LOAD: AVG 0.33035 MAX 0.349404 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1731.89 LDB: =============== DONE WITH MIGRATION ================ 1731.9 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 PRESSURE: 38875000 -243.243 289.512 -25.6348 289.512 18.8613 -190.796 -25.6348 -190.796 -163.399 GPRESSURE: 38875000 -67.2842 231.82 105.264 238.956 21.2504 -275.761 -23.3755 -204.325 -275.037 PRESSAVG: 38875000 -7.40035 15.978 2.03635 15.978 12.7752 -56.3102 2.03635 -56.3102 -24.7151 GPRESSAVG: 38875000 -7.74351 14.3028 0.505264 16.7567 13.3833 -55.6091 2.63039 -57.0299 -25.7423 TIMING: 38875000 CPU: 1734.2, 0.00980762/step Wall: 1734.2, 0.00980762/step, 30.3083 hours remaining, 3776.113281 MB of memory 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 1908.4111 10473.9172 6858.4510 89.7236 -81390.4983 450.4649 0.0000 0.0000 24679.7290 -36929.8016 313.6332 -61609.5306 -36754.2794 310.0141 -129.2601 -107.0237 349918.9983 -6.4468 -6.7008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38875000 WRITING VELOCITIES TO RESTART FILE AT STEP 38875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38875500 -78.7222 -35.8783 -366.981 -35.8783 -79.8854 16.1474 -366.981 16.1474 -133.372 GPRESSURE: 38875500 -110.261 6.05385 -404.661 9.25542 0.161218 3.02957 -318.138 -43.5635 -163.75 PRESSAVG: 38875500 34.0805 17.5649 -63.7828 17.5649 -17.6211 -11.0222 -63.7828 -11.0222 20.2486 GPRESSAVG: 38875500 33.0848 18.6234 -62.3409 17.2045 -16.6088 -10.4732 -65.51 -11.2936 19.7099 TIMING: 38875500 CPU: 1739.1, 0.00980266/step Wall: 1739.1, 0.00980266/step, 30.2916 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38875500 1944.1398 10473.1261 6911.2546 108.9240 -81704.7877 702.2393 0.0000 0.0000 24760.1947 -36804.9092 314.6558 -61565.1039 -36622.2316 311.3805 -97.3264 -91.2833 350777.2735 12.2360 12.0620 PRESSURE: 38876000 -322.517 55.5647 114.48 55.5647 -175.295 -88.5485 114.48 -88.5485 49.1064 GPRESSURE: 38876000 -239.427 139.13 100.201 -165.46 -194.056 -31.5745 104.25 89.1031 54.3769 PRESSAVG: 38876000 -24.4822 6.66395 -39.2322 6.66395 5.91019 -30.5244 -39.2322 -30.5244 26.4703 GPRESSAVG: 38876000 -23.6294 7.58377 -39.6644 4.37081 6.61189 -29.5088 -40.5825 -29.4582 28.8 TIMING: 38876000 CPU: 1744, 0.00979032/step Wall: 1744, 0.00979032/step, 30.2521 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38876000 1892.7904 10643.3588 6886.8178 90.0785 -81306.8377 566.6439 0.0000 0.0000 24432.9818 -36794.1665 310.4975 -61227.1483 -36624.1831 312.3068 -149.5684 -126.3684 350570.7480 2.6328 3.9275 LDB: ============= START OF LOAD BALANCING ============== 1747.17 LDB: ============== END OF LOAD BALANCING =============== 1747.17 LDB: =============== DONE WITH MIGRATION ================ 1747.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1747.57 LDB: Largest compute 91 load 0.042222 is 12.8% of average load 0.330859 LDB: Average compute 0.012466 is 3.8% of average load 0.330859 LDB: TIME 1747.57 LOAD: AVG 0.330859 MAX 0.361368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1747.57 LOAD: AVG 0.330859 MAX 0.361368 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1747.57 LOAD: AVG 0.330859 MAX 0.350208 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1747.58 LDB: =============== DONE WITH MIGRATION ================ 1747.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 38876500 -194.269 124.442 -157.657 124.442 -96.0591 -45.981 -157.657 -45.981 284.608 GPRESSURE: 38876500 -54.6341 160.783 -161.235 -52.8574 -69.0134 -6.16572 -146.925 48.9365 188.763 PRESSAVG: 38876500 34.0402 -16.0864 -21.3131 -16.0864 -53.1821 4.98649 -21.3131 4.98649 -30.0661 GPRESSAVG: 38876500 33.0359 -16.2352 -20.1765 -16.393 -54.1578 4.62211 -21.2493 4.3622 -30.287 TIMING: 38876500 CPU: 1748.91, 0.00981761/step Wall: 1748.91, 0.00981761/step, 30.3351 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38876500 1884.8443 10663.2317 6886.5516 83.8295 -81508.1912 449.0882 0.0000 0.0000 24356.7652 -37183.8807 309.5289 -61540.6459 -37017.8630 310.8888 -1.9068 21.7052 349852.2964 -16.4027 -17.1363 PRESSURE: 38877000 180.466 -133.65 352.76 -133.65 561.642 202.605 352.76 202.605 405.548 GPRESSURE: 38877000 194.589 -63.8824 204.088 -200.869 692.137 297.632 116.323 150.701 330.31 PRESSAVG: 38877000 76.0965 1.38901 -45.0828 1.38901 -39.2191 8.14723 -45.0828 8.14723 -5.83897 GPRESSAVG: 38877000 75.9987 2.22536e-06 -44.6021 -0.0938571 -38.7407 7.98507 -45.4409 6.19916 -4.89466 TIMING: 38877000 CPU: 1753.78, 0.00975625/step Wall: 1753.78, 0.00975625/step, 30.1441 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38877000 1880.2957 10428.9319 6944.4884 91.6854 -81553.1252 642.3122 0.0000 0.0000 24194.3842 -37371.0275 307.4654 -61565.4117 -37201.4689 309.7732 382.5523 405.6785 347858.7146 10.3462 10.7878 PRESSURE: 38877500 -314.945 -177.81 -244.725 -177.81 -142.995 165.9 -244.725 165.9 -352.811 GPRESSURE: 38877500 -346.989 -227.858 -223.087 -125.114 -163.036 120.472 -323.684 131.296 -253.309 PRESSAVG: 38877500 -34.2457 37.4824 7.6815 37.4824 76.067 -6.18268 7.6815 -6.18268 -7.36015 GPRESSAVG: 38877500 -33.1774 35.0034 9.84337 39.2964 75.711 -7.04024 7.02729 -6.12959 -6.14275 TIMING: 38877500 CPU: 1758.7, 0.0098363/step Wall: 1758.7, 0.0098363/step, 30.3901 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38877500 1900.4955 10527.2917 6885.0273 100.5753 -81366.7759 312.1796 0.0000 0.0000 24388.0851 -37253.1213 309.9270 -61641.2065 -37089.2616 309.5029 -270.2505 -254.4449 348798.6685 11.4870 12.1303 LDB: ============= START OF LOAD BALANCING ============== 1762.86 LDB: ============== END OF LOAD BALANCING =============== 1762.86 LDB: =============== DONE WITH MIGRATION ================ 1762.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1763.25 LDB: Largest compute 254 load 0.041484 is 12.5% of average load 0.331113 LDB: Average compute 0.012480 is 3.8% of average load 0.331113 LDB: TIME 1763.25 LOAD: AVG 0.331113 MAX 0.35394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1763.25 LOAD: AVG 0.331113 MAX 0.35394 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1763.26 LOAD: AVG 0.331113 MAX 0.350656 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1763.26 LDB: =============== DONE WITH MIGRATION ================ 1763.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 38878000 370.138 141.52 91.1504 141.52 -438.396 -288.643 91.1504 -288.643 71.8712 GPRESSURE: 38878000 377.241 95.465 194.705 258.762 -233.648 -211.234 -35.3776 -389.194 -45.8069 PRESSAVG: 38878000 -22.2949 64.2386 -84.4097 64.2386 53.4726 17.2706 -84.4097 17.2706 -0.0856906 GPRESSAVG: 38878000 -21.528 65.1175 -86.0327 64.2273 53.9642 16.963 -85.0425 17.2249 -0.14157 TIMING: 38878000 CPU: 1763.62, 0.009843/step Wall: 1763.62, 0.00984301/step, 30.4094 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38878000 1916.8847 10411.8299 6896.1902 96.6206 -81538.1641 591.6955 0.0000 0.0000 24235.4880 -37389.4552 307.9877 -61624.9432 -37211.6662 309.8348 1.2043 32.5955 350685.1541 10.3640 10.7649 PRESSURE: 38878500 -146.23 -67.1318 212.79 -67.1318 -91.2286 -19.5016 212.79 -19.5016 -354.73 GPRESSURE: 38878500 -406.863 -202.544 -1.24236 -20.5343 271.803 -74.2622 268.663 -217.47 -407.081 PRESSAVG: 38878500 -4.27806 27.929 -61.6542 27.929 40.0987 -64.9203 -61.6542 -64.9203 -1.74654 GPRESSAVG: 38878500 -4.54523 31.865 -60.6636 26.6632 36.751 -66.1919 -62.0146 -63.1868 -0.0613217 TIMING: 38878500 CPU: 1768.56, 0.00987564/step Wall: 1768.56, 0.00987564/step, 30.5089 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38878500 2002.7703 10401.2387 6848.3461 89.1213 -81624.3300 507.1839 0.0000 0.0000 24378.2422 -37397.4275 309.8019 -61775.6697 -37226.2566 309.5467 -197.3964 -180.7137 348561.9329 11.3580 10.7148 PRESSURE: 38879000 119.277 235.08 -112.425 235.08 221.245 -76.7574 -112.425 -76.7574 -652.494 GPRESSURE: 38879000 93.3909 394.837 0.515736 311.308 187.943 -2.90029 -257.363 -36.8222 -577.847 PRESSAVG: 38879000 -9.54516 43.2586 23.0602 43.2586 -17.2657 -32.1408 23.0602 -32.1408 -2.00001 GPRESSAVG: 38879000 -8.1972 43.9564 23.0988 43.8521 -15.923 -31.3345 23.5407 -33.0169 -0.806225 TIMING: 38879000 CPU: 1773.5, 0.00988264/step Wall: 1773.5, 0.00988264/step, 30.5291 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38879000 1924.1121 10550.9940 6939.1352 94.7077 -81580.8777 624.8318 0.0000 0.0000 24340.3620 -37106.7348 309.3205 -61447.0968 -36931.8282 310.3591 -103.9907 -98.8376 349433.3085 -9.6036 -8.3088 LDB: ============= START OF LOAD BALANCING ============== 1778.63 LDB: ============== END OF LOAD BALANCING =============== 1778.63 LDB: =============== DONE WITH MIGRATION ================ 1778.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1779.02 LDB: Largest compute 2704 load 0.042876 is 13.0% of average load 0.329500 LDB: Average compute 0.012378 is 3.8% of average load 0.329500 LDB: TIME 1779.02 LOAD: AVG 0.3295 MAX 0.370288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1779.03 LOAD: AVG 0.3295 MAX 0.370288 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1779.03 LOAD: AVG 0.3295 MAX 0.349113 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1779.03 LDB: =============== DONE WITH MIGRATION ================ 1779.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 38879500 -318.075 -33.111 312.454 -33.111 -275.886 -4.28885 312.454 -4.28885 -59.3804 GPRESSURE: 38879500 -290.278 -38.7689 175.884 -193.393 -207.628 53.557 239.973 77.2129 -52.5902 PRESSAVG: 38879500 11.274 -10.6952 11.8512 -10.6952 1.11516 54.0018 11.8512 54.0018 13.3922 GPRESSAVG: 38879500 10.8751 -12.2061 11.4134 -10.0636 1.86125 53.1372 11.3035 55.3678 12.8847 TIMING: 38879500 CPU: 1778.41, 0.00981458/step Wall: 1778.41, 0.00981458/step, 30.3175 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38879500 1954.5508 10563.2872 6906.7509 87.6550 -81605.3547 727.3093 0.0000 0.0000 24343.2249 -37022.5765 309.3569 -61365.8015 -36848.4701 310.0300 -217.7804 -183.4986 351834.9136 8.5938 8.5403 PRESSURE: 38880000 -130.816 285.015 39.5455 285.015 -37.987 -259.134 39.5455 -259.134 103.202 GPRESSURE: 38880000 26.4731 286.314 72.8938 410.635 -39.3564 -176.652 -132.375 -279.452 69.0891 PRESSAVG: 38880000 33.7985 41.3952 34.8415 41.3952 -29.4206 -5.27644 34.8415 -5.27644 -15.7605 GPRESSAVG: 38880000 33.5385 42.8128 36.8054 40.7497 -28.9233 -5.79153 33.3589 -6.23193 -17.34 TIMING: 38880000 CPU: 1783.33, 0.00983636/step Wall: 1783.33, 0.00983636/step, 30.3834 hours remaining, 3776.113281 MB of memory 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 1965.4543 10487.3788 6877.7635 95.4615 -81662.1047 679.2657 0.0000 0.0000 24350.1109 -37206.6699 309.4444 -61556.7808 -37029.6420 310.4167 -21.8669 18.7353 350575.5851 -3.7942 -4.2416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38880000 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: 38880500 -332.539 -64.1371 72.0716 -64.1371 -225.359 -133.404 72.0716 -133.404 78.5544 GPRESSURE: 38880500 -108.744 -125.427 0.112127 29.6097 -368.986 -59.4201 16.1139 -172.619 83.9929 PRESSAVG: 38880500 38.5295 33.5617 -6.40384 33.5617 -7.75967 -23.1482 -6.40384 -23.1482 11.5683 GPRESSAVG: 38880500 34.9517 35.4924 -4.5988 34.9841 -6.4787 -22.3858 -6.36887 -22.7388 11.3171 TIMING: 38880500 CPU: 1788.26, 0.00985717/step Wall: 1788.26, 0.00985717/step, 30.4463 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38880500 1932.2174 10450.0235 6863.3559 85.0524 -81023.0181 422.5520 0.0000 0.0000 24433.7826 -36836.0343 310.5077 -61269.8169 -36653.4527 310.4925 -159.7813 -131.2456 351388.1677 14.1127 13.2634 LDB: ============= START OF LOAD BALANCING ============== 1794.37 LDB: ============== END OF LOAD BALANCING =============== 1794.37 LDB: =============== DONE WITH MIGRATION ================ 1794.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1794.77 LDB: Largest compute 2464 load 0.043104 is 13.1% of average load 0.330236 LDB: Average compute 0.012438 is 3.8% of average load 0.330236 LDB: TIME 1794.77 LOAD: AVG 0.330236 MAX 0.369911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1794.77 LOAD: AVG 0.330236 MAX 0.369911 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1794.77 LOAD: AVG 0.330236 MAX 0.349862 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1794.78 LDB: =============== DONE WITH MIGRATION ================ 1794.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 38881000 646.664 53.6288 207.497 53.6288 456.984 -116.866 207.497 -116.866 16.5287 GPRESSURE: 38881000 602.955 83.8864 127.358 79.268 425.952 -12.7103 297.744 -204.77 124.385 PRESSAVG: 38881000 8.87218 48.4339 2.32741 48.4339 -10.8831 -38.0257 2.32741 -38.0257 -13.3083 GPRESSAVG: 38881000 8.00005 46.3815 2.00752 51.7275 -10.7437 -38.9935 3.10129 -36.655 -14.0755 TIMING: 38881000 CPU: 1793.18, 0.00984169/step Wall: 1793.18, 0.00984169/step, 30.3972 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38881000 1926.6309 10443.8244 6933.7438 87.6725 -81414.6968 708.3757 0.0000 0.0000 24690.8532 -36623.5963 313.7746 -61314.4495 -36432.1060 312.3723 373.3921 384.4309 350703.9414 -5.1064 -5.6064 PRESSURE: 38881500 -645.115 242.295 348.877 242.295 -216.344 -328.877 348.877 -328.877 -613.226 GPRESSURE: 38881500 -695.969 172.184 415.026 195.77 -205.591 -170.514 389.701 -297.758 -497.78 PRESSAVG: 38881500 -21.0227 27.4552 -36.6893 27.4552 102.39 24.4484 -36.6893 24.4484 -0.0639888 GPRESSAVG: 38881500 -20.4017 28.6788 -36.6483 26.7779 102.094 26.3093 -36.7316 23.0655 -0.478393 TIMING: 38881500 CPU: 1798.08, 0.00980649/step Wall: 1798.08, 0.00980649/step, 30.2871 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38881500 1933.9469 10344.8205 6958.8927 88.2743 -81315.2944 533.4095 0.0000 0.0000 24588.7193 -36867.2311 312.4766 -61455.9504 -36684.6026 312.0059 -491.5616 -466.4465 350995.7952 27.1010 27.0712 PRESSURE: 38882000 -122.509 -97.3533 60.3291 -97.3533 -111.625 -185.763 60.3291 -185.763 -195.459 GPRESSURE: 38882000 -77.7872 -18.3458 -76.8394 -34.2932 -0.120412 -170.68 -1.71765 -110.822 -237.855 PRESSAVG: 38882000 1.21254 -7.36928 22.7444 -7.36928 -2.71592 -38.0445 22.7444 -38.0445 -9.95934 GPRESSAVG: 38882000 0.321656 -9.50722 22.9316 -3.95679 -2.3933 -38.4503 20.7574 -35.9126 -10.1396 TIMING: 38882000 CPU: 1803.01, 0.00985718/step Wall: 1803.01, 0.00985718/step, 30.4423 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38882000 1887.9748 10410.7630 6886.0350 90.2848 -81450.0188 510.9814 0.0000 0.0000 24595.1185 -37068.8616 312.5580 -61663.9801 -36893.8248 310.1410 -143.1978 -105.2541 350126.6091 -3.8209 -4.0704 PRESSURE: 38882500 -218.464 -55.1697 -18.1302 -55.1697 12.7951 179.166 -18.1302 179.166 -205.377 GPRESSURE: 38882500 -213.418 -91.1194 -151.178 -132.61 57.3017 212.236 234.01 -47.1456 -175.735 PRESSAVG: 38882500 0.0437971 -44.6307 -2.18308 -44.6307 20.4732 6.56029 -2.18308 6.56029 -22.5233 GPRESSAVG: 38882500 0.617016 -44.0767 -3.52691 -45.4632 19.414 6.61782 -0.436743 7.10554 -22.2976 TIMING: 38882500 CPU: 1807.92, 0.0098168/step Wall: 1807.92, 0.0098168/step, 30.3162 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38882500 1938.8464 10416.8878 6840.1354 92.9114 -81266.2390 485.5739 0.0000 0.0000 24439.7898 -37052.0942 310.5840 -61491.8840 -36880.6435 310.1957 -137.0152 -110.6171 350149.5236 -0.6687 -0.7555 LDB: ============= START OF LOAD BALANCING ============== 1810.11 LDB: ============== END OF LOAD BALANCING =============== 1810.11 LDB: =============== DONE WITH MIGRATION ================ 1810.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1810.5 LDB: Largest compute 2666 load 0.040784 is 12.3% of average load 0.331148 LDB: Average compute 0.012451 is 3.8% of average load 0.331148 LDB: TIME 1810.51 LOAD: AVG 0.331148 MAX 0.360509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1810.51 LOAD: AVG 0.331148 MAX 0.360509 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1810.51 LOAD: AVG 0.331148 MAX 0.350746 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1810.51 LDB: =============== DONE WITH MIGRATION ================ 1810.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 38883000 123.738 17.4206 329.166 17.4206 306.597 -54.2749 329.166 -54.2749 330.742 GPRESSURE: 38883000 227.772 58.6468 297.814 42.1324 209.451 81.0479 215.131 -24.8125 370.227 PRESSAVG: 38883000 31.2803 -0.966149 46.0211 -0.966149 -49.1687 -3.31685 46.0211 -3.31685 -4.76662 GPRESSAVG: 38883000 30.7021 1.5884 46.7631 -2.61662 -49.1129 -2.23182 45.6949 -2.34523 -4.08222 TIMING: 38883000 CPU: 1812.84, 0.00984203/step Wall: 1812.84, 0.00984203/step, 30.3927 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38883000 1894.7265 10541.5184 6900.9798 91.7021 -81416.5666 651.1814 0.0000 0.0000 24398.2097 -36938.2488 310.0556 -61336.4585 -36767.6074 311.0302 253.6920 269.1498 351406.1271 -7.5517 -7.4977 PRESSURE: 38883500 -281.139 -67.052 -105.56 -67.052 -281.309 164.689 -105.56 164.689 -367.225 GPRESSURE: 38883500 -291.821 -237.535 11.4 221.261 -370.67 300.999 -195.536 34.2288 -250.129 PRESSAVG: 38883500 43.8737 12.0496 -2.96962 12.0496 -24.9953 -43.9177 -2.96962 -43.9177 20.7208 GPRESSAVG: 38883500 41.1924 12.117 -3.89251 11.9448 -23.5473 -45.3669 -6.12303 -43.728 20.6392 TIMING: 38883500 CPU: 1817.76, 0.00983327/step Wall: 1817.76, 0.00983327/step, 30.3643 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38883500 1983.5581 10444.7146 6960.2654 91.9416 -81166.4280 168.0076 0.0000 0.0000 24259.8912 -37258.0495 308.2979 -61517.9407 -37075.4070 310.0792 -309.8911 -304.2065 350307.8875 13.1998 12.7614 PRESSURE: 38884000 198.983 -3.19198 -126.171 -3.19198 265.256 99.4959 -126.171 99.4959 158.199 GPRESSURE: 38884000 244.188 79.7387 -296.933 92.5938 239.916 215.691 24.9297 65.3806 188.527 PRESSAVG: 38884000 60.286 30.9043 -26.5232 30.9043 4.35034 -15.4843 -26.5232 -15.4843 21.2845 GPRESSAVG: 38884000 63.0103 30.686 -24.4661 31.0377 3.42851 -17.002 -26.7234 -16.8735 21.2593 TIMING: 38884000 CPU: 1822.7, 0.00989747/step Wall: 1822.7, 0.00989747/step, 30.5612 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38884000 1895.9303 10496.1688 6888.4199 82.3530 -81526.4703 638.6943 0.0000 0.0000 24237.6189 -37287.2852 308.0148 -61524.9041 -37103.8175 309.7634 207.4790 224.2107 350679.5531 28.6403 29.2327 LDB: ============= START OF LOAD BALANCING ============== 1825.88 LDB: ============== END OF LOAD BALANCING =============== 1825.88 LDB: =============== DONE WITH MIGRATION ================ 1825.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1826.27 LDB: Largest compute 2547 load 0.043282 is 13.0% of average load 0.331844 LDB: Average compute 0.012463 is 3.8% of average load 0.331844 LDB: TIME 1826.28 LOAD: AVG 0.331844 MAX 0.369906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3776.11 MB LDB: TIME 1826.28 LOAD: AVG 0.331844 MAX 0.369906 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: TIME 1826.28 LOAD: AVG 0.331844 MAX 0.351599 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3776.11 MB LDB: ============== END OF LOAD BALANCING =============== 1826.29 LDB: =============== DONE WITH MIGRATION ================ 1826.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 38884500 202.876 123.361 -104.673 123.361 82.5011 95.8374 -104.673 95.8374 51.3097 GPRESSURE: 38884500 171.907 320.068 -107.752 156.685 7.74432 12.5791 -88.9158 103.852 181.483 PRESSAVG: 38884500 41.4781 7.8438 -13.6532 7.8438 14.1405 131.393 -13.6532 131.393 -0.618631 GPRESSAVG: 38884500 43.4941 8.40458 -14.378 6.15124 14.4299 132.217 -12.0446 130.573 -2.66192 TIMING: 38884500 CPU: 1827.67, 0.00992428/step Wall: 1827.67, 0.00992428/step, 30.6426 hours remaining, 3776.113281 MB of memory in use. ENERGY: 38884500 1899.8114 10644.9664 6900.4729 90.3251 -81402.4496 417.2159 0.0000 0.0000 24229.1289 -37220.5291 307.9069 -61449.6580 -37047.6193 309.9900 112.2290 120.3781 349826.7137 18.3333 18.4207 PRESSURE: 38885000 -97.7997 -188.163 -123.184 -188.163 68.6512 -88.7232 -123.184 -88.7232 -193.587 GPRESSURE: 38885000 -81.8376 -251.164 -270.932 -186.166 64.1309 8.12807 -98.4689 149.946 -150.312 PRESSAVG: 38885000 31.181 -13.1433 -30.646 -13.1433 10.7555 79.4374 -30.646 79.4374 -16.6076 GPRESSAVG: 38885000 31.7333 -13.6675 -29.73 -12.2403 10.7182 79.3625 -30.9433 78.3919 -18.345 TIMING: 38885000 CPU: 1832.61, 0.00988971/step Wall: 1832.61, 0.00988971/step, 30.5345 hours remaining, 3782.113281 MB of memory 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 1987.3208 10474.0826 6947.8337 89.3713 -81535.4495 532.0760 0.0000 0.0000 24618.1415 -36886.6236 312.8505 -61504.7651 -36708.1447 311.2915 -74.2453 -56.0064 348849.8979 8.4430 8.0355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38885000 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: 38885500 -24.6638 -394.183 -128.891 -394.183 10.7187 282.674 -128.891 282.674 -599.73 GPRESSURE: 38885500 24.2183 -252.974 -165.894 -403.708 -18.0971 250.115 -55.5423 404.381 -580.888 PRESSAVG: 38885500 24.2649 -43.8756 -75.7422 -43.8756 -37.1084 33.6627 -75.7422 33.6627 4.08915 GPRESSAVG: 38885500 25.4009 -43.8446 -74.9781 -44.0905 -37.3612 32.0416 -73.5517 33.7658 5.55287 TIMING: 38885500 CPU: 1837.57, 0.00991692/step Wall: 1837.57, 0.00991691/step, 30.6171 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38885500 1952.5538 10496.1272 6886.1221 90.6250 -81375.9793 406.5765 0.0000 0.0000 24333.2141 -37210.7606 309.2297 -61543.9748 -37033.6248 311.1597 -204.5585 -191.5888 349707.7752 -2.9181 -2.1358 LDB: ============= START OF LOAD BALANCING ============== 1841.75 LDB: ============== END OF LOAD BALANCING =============== 1841.75 LDB: =============== DONE WITH MIGRATION ================ 1841.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1842.15 LDB: Largest compute 2547 load 0.043235 is 13.1% of average load 0.330458 LDB: Average compute 0.012478 is 3.8% of average load 0.330458 LDB: TIME 1842.15 LOAD: AVG 0.330458 MAX 0.369601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1842.15 LOAD: AVG 0.330458 MAX 0.369601 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1842.15 LOAD: AVG 0.330458 MAX 0.349962 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1842.16 LDB: =============== DONE WITH MIGRATION ================ 1842.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 38886000 -443.829 117.318 -135.707 117.318 -397.449 185.834 -135.707 185.834 -334.87 GPRESSURE: 38886000 -443.807 176.445 -57.1364 -26.4158 -246.194 1.30394 -29.0439 336.1 -407.963 PRESSAVG: 38886000 41.01 -31.6097 5.10505 -31.6097 -13.0685 44.987 5.10505 44.987 4.54491 GPRESSAVG: 38886000 40.3445 -29.8692 4.37339 -33.8023 -12.117 43.3062 4.46955 45.6816 2.84589 TIMING: 38886000 CPU: 1842.54, 0.00994686/step Wall: 1842.54, 0.00994687/step, 30.7082 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38886000 1921.1024 10442.5071 6931.9458 89.9269 -81567.7486 552.8809 0.0000 0.0000 24450.2934 -37179.0922 310.7175 -61629.3856 -36996.9468 310.4250 -392.0493 -365.9882 349714.1146 10.8288 10.3578 PRESSURE: 38886500 -67.4228 -131.503 -43.7387 -131.503 179.987 358.801 -43.7387 358.801 21.0884 GPRESSURE: 38886500 12.392 -55.4401 173.237 -133.166 186.891 488.78 -190.233 206.081 103.561 PRESSAVG: 38886500 23.5701 -40.0388 5.45056 -40.0388 -52.2946 14.9512 5.45056 14.9512 -2.8391 GPRESSAVG: 38886500 22.0372 -38.6206 4.10285 -37.6511 -52.8761 17.4046 7.006 14.4466 -2.90319 TIMING: 38886500 CPU: 1847.47, 0.00985533/step Wall: 1847.47, 0.00985533/step, 30.4242 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38886500 1875.3936 10352.6267 6893.4461 98.8494 -81640.1781 683.0220 0.0000 0.0000 24502.8939 -37233.9463 311.3860 -61736.8402 -37056.2206 309.3832 44.5508 100.9482 351359.7209 -10.5212 -11.2474 PRESSURE: 38887000 -84.4582 179.42 59.7069 179.42 224.301 -87.9597 59.7069 -87.9597 -498.77 GPRESSURE: 38887000 -26.6151 144.522 31.066 -66.2719 173.915 -151.548 76.0054 -17.5191 -430.047 PRESSAVG: 38887000 23.3016 -25.9246 -16.0047 -25.9246 -5.89139 52.9424 -16.0047 52.9424 -22.1779 GPRESSAVG: 38887000 25.6294 -26.5381 -14.1804 -25.8574 -5.94021 51.034 -14.7404 54.7518 -23.0875 TIMING: 38887000 CPU: 1852.39, 0.00984026/step Wall: 1852.39, 0.00984026/step, 30.3763 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38887000 1949.7592 10260.4165 6883.2686 91.6260 -81381.0424 617.5859 0.0000 0.0000 24297.2401 -37281.1460 308.7725 -61578.3862 -37113.4953 309.7809 -119.6426 -94.2489 350537.4016 -1.5892 -1.1328 LDB: ============= START OF LOAD BALANCING ============== 1857.54 LDB: ============== END OF LOAD BALANCING =============== 1857.54 LDB: =============== DONE WITH MIGRATION ================ 1857.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1857.93 LDB: Largest compute 78 load 0.041514 is 12.6% of average load 0.329788 LDB: Average compute 0.012438 is 3.8% of average load 0.329788 LDB: TIME 1857.93 LOAD: AVG 0.329788 MAX 0.358595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1857.94 LOAD: AVG 0.329788 MAX 0.358595 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1857.94 LOAD: AVG 0.329788 MAX 0.348816 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1857.94 LDB: =============== DONE WITH MIGRATION ================ 1857.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 38887500 52.9811 -241.761 299.433 -241.761 55.8876 -304.624 299.433 -304.624 -227.554 GPRESSURE: 38887500 60.171 -269.261 433.359 -326.269 122.828 -223.177 115.831 -165.726 -189.969 PRESSAVG: 38887500 19.608 -30.4439 47.9941 -30.4439 28.785 -17.3896 47.9941 -17.3896 0.319074 GPRESSAVG: 38887500 18.525 -31.5321 48.4512 -30.3246 28.8784 -14.0599 46.4533 -17.126 -0.45428 TIMING: 38887500 CPU: 1857.32, 0.00985137/step Wall: 1857.32, 0.00985137/step, 30.4093 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38887500 1945.8709 10394.4810 6894.2331 97.9166 -81672.8422 642.5727 0.0000 0.0000 24269.4542 -37428.3138 308.4194 -61697.7679 -37251.3947 309.2638 -39.5617 -2.3232 349531.7683 16.2373 15.6497 PRESSURE: 38888000 175.666 164.603 551.779 164.603 -224.483 20.8567 551.779 20.8567 99.1337 GPRESSURE: 38888000 213.486 266.273 585.731 141.324 -99.486 135.327 598.283 -110.296 56.693 PRESSAVG: 38888000 65.3946 -9.6629 54.2968 -9.6629 -60.4124 15.8256 54.2968 15.8256 -2.11782 GPRESSAVG: 38888000 63.0043 -9.87771 52.88 -10.4881 -58.4038 14.6804 54.1083 15.4243 0.589817 TIMING: 38888000 CPU: 1862.28, 0.0099155/step Wall: 1862.28, 0.00991549/step, 30.6058 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38888000 1867.7973 10315.5140 6905.6576 88.4260 -81601.3307 621.2235 0.0000 0.0000 24383.4055 -37419.3069 309.8675 -61802.7124 -37239.5349 309.2964 16.7722 56.8977 349838.0053 0.9548 1.7301 PRESSURE: 38888500 -472.51 35.6819 -335.635 35.6819 -138.13 -121.878 -335.635 -121.878 198.869 GPRESSURE: 38888500 -381.142 119.958 -277.832 -20.577 -113.306 -245.299 -314.601 -137.442 121.384 PRESSAVG: 38888500 112.502 7.68686 86.6689 7.68686 -55.141 -14.7063 86.6689 -14.7063 21.822 GPRESSAVG: 38888500 113.809 7.71583 88.0973 8.50278 -54.4872 -13.6492 84.4664 -15.0614 21.9514 TIMING: 38888500 CPU: 1867.22, 0.00989608/step Wall: 1867.22, 0.00989608/step, 30.5445 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38888500 1936.6592 10394.0989 6850.0149 88.9518 -81786.9404 746.2340 0.0000 0.0000 24566.5544 -37204.4273 312.1950 -61770.9817 -37025.7899 309.4053 -137.2572 -124.3544 349374.0358 26.3942 27.0909 LDB: ============= START OF LOAD BALANCING ============== 1873.38 LDB: ============== END OF LOAD BALANCING =============== 1873.38 LDB: =============== DONE WITH MIGRATION ================ 1873.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1873.78 LDB: Largest compute 2673 load 0.041231 is 12.5% of average load 0.329524 LDB: Average compute 0.012455 is 3.8% of average load 0.329524 LDB: TIME 1873.79 LOAD: AVG 0.329524 MAX 0.360549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1873.79 LOAD: AVG 0.329524 MAX 0.360549 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1873.79 LOAD: AVG 0.329524 MAX 0.349131 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1873.79 LDB: =============== DONE WITH MIGRATION ================ 1873.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 38889000 -446.508 -22.7144 -166.331 -22.7144 64.611 -83.8685 -166.331 -83.8685 -28.7352 GPRESSURE: 38889000 -284.835 -173.074 -199.352 -122.265 -43.7414 -202.226 -201.73 -328.818 -72.3608 PRESSAVG: 38889000 56.1969 -13.4216 50.6936 -13.4216 2.00888 -41.4585 50.6936 -41.4585 29.5038 GPRESSAVG: 38889000 56.9303 -13.4539 50.6312 -15.6907 1.03232 -41.3948 51.9111 -42.9186 28.7667 TIMING: 38889000 CPU: 1872.2, 0.00995589/step Wall: 1872.2, 0.00995589/step, 30.7277 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38889000 1905.7560 10522.8104 6926.3079 80.1070 -81323.1413 347.9380 0.0000 0.0000 24291.8961 -37248.3259 308.7046 -61540.2220 -37074.2297 310.1129 -136.8773 -133.6457 350207.1383 29.2365 28.9098 PRESSURE: 38889500 -83.9376 -93.2741 -177.857 -93.2741 27.0918 -59.0975 -177.857 -59.0975 -772.761 GPRESSURE: 38889500 -71.1263 163.669 -52.1454 -195.831 -96.2269 52.0544 99.5385 -181.296 -684.769 PRESSAVG: 38889500 -3.99573 44.247 10.6613 44.247 68.8444 34.3631 10.6613 34.3631 2.64845 GPRESSAVG: 38889500 -2.25094 44.4076 11.1972 46.7605 70.1039 35.2574 10.7348 34.4464 2.35636 TIMING: 38889500 CPU: 1877.12, 0.00983171/step Wall: 1877.12, 0.00983171/step, 30.3431 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38889500 1891.7005 10517.5997 6882.0558 89.0156 -81133.9829 351.3529 0.0000 0.0000 24230.4676 -37171.7908 307.9239 -61402.2584 -36997.9528 310.5608 -276.5355 -284.0408 350543.8483 22.4990 23.4031 PRESSURE: 38890000 -170.72 -164.052 52.4735 -164.052 -222.888 30.3474 52.4735 30.3474 -550.345 GPRESSURE: 38890000 -164.581 -392.998 170.053 -55.1804 -198.944 -131.805 12.565 -63.0491 -490.172 PRESSAVG: 38890000 5.89865 25.1895 51.4946 25.1895 82.238 43.7877 51.4946 43.7877 -10.9126 GPRESSAVG: 38890000 7.24291 22.4757 53.6046 26.395 81.8598 44.4285 53.4296 42.9656 -10.6811 TIMING: 38890000 CPU: 1882.04, 0.00985366/step Wall: 1882.04, 0.00985366/step, 30.4095 hours remaining, 3782.113281 MB of memory 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 1902.5061 10380.8791 6877.9249 83.2930 -81698.5714 733.6409 0.0000 0.0000 24422.1634 -37298.1642 310.3600 -61720.3275 -37117.8625 309.4356 -314.6510 -284.5654 350381.4553 25.7414 26.1405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38890000 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: 38890500 981.914 -48.6858 156.107 -48.6858 190.149 197.692 156.107 197.692 885.382 GPRESSURE: 38890500 1111.49 -99.2342 73.3632 39.0243 222.51 169.92 155.768 346.188 815.024 PRESSAVG: 38890500 -62.8824 -64.0322 42.8497 -64.0322 -1.037 39.6401 42.8497 39.6401 5.35396 GPRESSAVG: 38890500 -62.2486 -63.496 41.9139 -63.7792 0.553172 40.7797 45.8529 39.7206 3.00189 TIMING: 38890500 CPU: 1886.94, 0.00979578/step Wall: 1886.94, 0.00979578/step, 30.2295 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38890500 1875.2486 10411.8259 6882.4093 74.9651 -81619.1796 780.1278 0.0000 0.0000 24458.9569 -37135.6460 310.8276 -61594.6029 -36953.9582 309.8976 685.8147 716.3404 351038.6308 -19.5218 -19.5645 LDB: ============= START OF LOAD BALANCING ============== 1889.14 LDB: ============== END OF LOAD BALANCING =============== 1889.14 LDB: =============== DONE WITH MIGRATION ================ 1889.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1889.53 LDB: Largest compute 2673 load 0.044529 is 13.5% of average load 0.329614 LDB: Average compute 0.012396 is 3.8% of average load 0.329614 LDB: TIME 1889.53 LOAD: AVG 0.329614 MAX 0.36094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1889.54 LOAD: AVG 0.329614 MAX 0.36094 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1889.54 LOAD: AVG 0.329614 MAX 0.348781 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1889.54 LDB: =============== DONE WITH MIGRATION ================ 1889.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 38891000 -39.2391 84.6221 -61.3722 84.6221 -233.356 304.545 -61.3722 304.545 -80.4798 GPRESSURE: 38891000 71.1688 43.8753 -105.662 -19.1691 -317.908 153.95 26.1624 204.058 -69.862 PRESSAVG: 38891000 38.4626 0.548206 -13.4592 0.548206 -14.1159 64.4214 -13.4592 64.4214 -32.7032 GPRESSAVG: 38891000 38.5907 -0.619404 -13.5912 0.631864 -14.6869 62.906 -13.0756 63.2144 -33.0429 TIMING: 38891000 CPU: 1891.9, 0.00990884/step Wall: 1891.9, 0.00990885/step, 30.577 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38891000 1934.4861 10369.4646 6910.5414 87.6311 -81163.0171 390.1029 0.0000 0.0000 24338.0821 -37132.7089 309.2915 -61470.7910 -36966.5442 309.9254 -117.6917 -105.5336 350930.1277 -2.7855 -3.0464 PRESSURE: 38891500 -52.9455 374.435 -155.699 374.435 -140.853 -41.3085 -155.699 -41.3085 -71.651 GPRESSURE: 38891500 -104.869 388.701 -168.229 349.761 -0.365633 13.183 -202.826 -63.2715 -108.672 PRESSAVG: 38891500 -0.0499449 -6.22718 15.8921 -6.22718 -77.4946 -4.9546 15.8921 -4.9546 -0.372062 GPRESSAVG: 38891500 0.244266 -8.00749 16.2497 -4.1358 -76.1922 -4.34591 15.0323 -4.43876 -0.177628 TIMING: 38891500 CPU: 1896.82, 0.00984755/step Wall: 1896.82, 0.00984755/step, 30.3865 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38891500 1903.6471 10352.5583 6973.6960 81.8549 -81218.8940 622.6861 0.0000 0.0000 24361.4200 -36923.0316 309.5881 -61284.4516 -36744.2634 310.0406 -88.4831 -71.3022 350151.3284 -25.9722 -25.3752 PRESSURE: 38892000 -273.972 48.6527 -198.729 48.6527 -129.011 22.5634 -198.729 22.5634 -397.736 GPRESSURE: 38892000 -177.168 64.6488 -220.014 197.599 -138.979 34.699 -131.965 72.4865 -395.204 PRESSAVG: 38892000 75.013 81.9268 -24.9031 81.9268 -84.6412 52.4102 -24.9031 52.4102 45.5429 GPRESSAVG: 38892000 75.2876 79.9165 -24.5174 81.0812 -86.0053 51.552 -22.6844 50.2733 43.6731 TIMING: 38892000 CPU: 1901.77, 0.00990166/step Wall: 1901.77, 0.00990166/step, 30.5521 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38892000 1863.8569 10383.0161 6896.6658 97.9958 -81129.0848 426.5210 0.0000 0.0000 24543.4868 -36917.5426 311.9018 -61461.0294 -36746.5918 311.2015 -266.9062 -237.1169 349622.5389 11.9716 10.9851 LDB: ============= START OF LOAD BALANCING ============== 1904.95 LDB: ============== END OF LOAD BALANCING =============== 1904.95 LDB: =============== DONE WITH MIGRATION ================ 1904.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1905.34 LDB: Largest compute 2673 load 0.042987 is 13.0% of average load 0.329614 LDB: Average compute 0.012426 is 3.8% of average load 0.329614 LDB: TIME 1905.35 LOAD: AVG 0.329614 MAX 0.354459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1905.35 LOAD: AVG 0.329614 MAX 0.354459 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1905.35 LOAD: AVG 0.329614 MAX 0.349071 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1905.35 LDB: =============== DONE WITH MIGRATION ================ 1905.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 38892500 455.896 231.413 -120.33 231.413 -13.7573 -362.514 -120.33 -362.514 -91.2517 GPRESSURE: 38892500 461.524 63.6515 -175.16 211.516 -10.7059 -414.94 86.5877 -221.039 -21.8101 PRESSAVG: 38892500 29.4712 49.0055 10.6476 49.0055 -54.319 -23.6677 10.6476 -23.6677 -31.1026 GPRESSAVG: 38892500 30.3053 51.6091 10.0351 48.796 -52.8682 -25.3684 13.003 -24.2285 -30.6984 TIMING: 38892500 CPU: 1906.73, 0.00991014/step Wall: 1906.73, 0.00991014/step, 30.5769 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38892500 1930.0347 10501.6921 6940.1388 92.8663 -81773.7324 661.8089 0.0000 0.0000 24657.9519 -36989.2397 313.3565 -61647.1916 -36818.3162 311.3077 116.9625 143.0026 349179.9760 -18.6502 -17.7538 PRESSURE: 38893000 -231.467 152.293 27.7773 152.293 -34.622 -42.6922 27.7773 -42.6922 122.365 GPRESSURE: 38893000 -191.476 3.80862 30.8582 74.4892 -62.7294 -48.3636 94.7657 75.5971 129.466 PRESSAVG: 38893000 2.04297 0.192916 31.1925 0.192916 86.1398 45.4447 31.1925 45.4447 11.2603 GPRESSAVG: 38893000 0.771023 -1.0534 30.4812 -2.19892 84.3217 46.1134 31.5393 45.9109 12.0943 TIMING: 38893000 CPU: 1911.66, 0.00986425/step Wall: 1911.66, 0.00986425/step, 30.434 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38893000 1913.6175 10493.5346 6909.7872 75.6041 -81567.6742 508.6565 0.0000 0.0000 24566.9560 -37099.5183 312.2001 -61666.4743 -36922.5025 310.8594 -47.9079 -41.5800 350152.4429 33.1477 32.3957 PRESSURE: 38893500 -129.788 91.9919 -13.0454 91.9919 -338.363 158.809 -13.0454 158.809 -338.259 GPRESSURE: 38893500 -103.9 109.728 34.1851 111.995 -275.818 20.112 114.348 138 -317.672 PRESSAVG: 38893500 21.7629 -24.4257 103.377 -24.4257 -12.4997 -8.82644 103.377 -8.82644 25.0585 GPRESSAVG: 38893500 23.6843 -25.0549 105.891 -24.0062 -11.5409 -9.55077 102.685 -6.70649 24.4003 TIMING: 38893500 CPU: 1916.6, 0.00987594/step Wall: 1916.6, 0.00987594/step, 30.4686 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38893500 1968.4656 10380.1903 6948.2874 96.9836 -81741.3137 754.6084 0.0000 0.0000 24453.5752 -37139.2032 310.7592 -61592.7784 -36962.0836 310.8841 -268.8033 -232.4633 350397.4221 11.4406 12.1812 LDB: ============= START OF LOAD BALANCING ============== 1920.75 LDB: ============== END OF LOAD BALANCING =============== 1920.75 LDB: =============== DONE WITH MIGRATION ================ 1920.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1921.15 LDB: Largest compute 107 load 0.043894 is 13.2% of average load 0.331550 LDB: Average compute 0.012487 is 3.8% of average load 0.331550 LDB: TIME 1921.15 LOAD: AVG 0.33155 MAX 0.35507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1921.16 LOAD: AVG 0.33155 MAX 0.35507 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1921.16 LOAD: AVG 0.33155 MAX 0.35097 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1921.16 LDB: =============== DONE WITH MIGRATION ================ 1921.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 38894000 219.94 133.946 192.058 133.946 -526.032 -31.8695 192.058 -31.8695 38.2061 GPRESSURE: 38894000 225.332 -38.6917 208.131 184.765 -537.061 -220.878 98.999 -232.443 126.185 PRESSAVG: 38894000 -0.313815 -12.6221 17.2688 -12.6221 36.6041 51.5396 17.2688 51.5396 -0.737139 GPRESSAVG: 38894000 -1.11782 -12.7539 17.3657 -10.6421 36.7225 52.3105 17.1342 50.2876 -0.215821 TIMING: 38894000 CPU: 1921.53, 0.00986829/step Wall: 1921.53, 0.00986829/step, 30.4437 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38894000 1816.9086 10422.4181 6867.9744 86.4441 -81304.9829 557.8171 0.0000 0.0000 24358.6427 -37194.7779 309.5528 -61553.4206 -37018.4857 309.8074 -89.2950 -61.8482 350069.8965 11.8511 11.7963 PRESSURE: 38894500 -622.703 136.555 -6.32423 136.555 367.997 506.68 -6.32423 506.68 -144.58 GPRESSURE: 38894500 -493.009 144.578 3.38823 7.16006 239.436 493.526 102.927 446.164 -59.2426 PRESSAVG: 38894500 12.043 49.1685 21.7485 49.1685 16.7178 -5.84838 21.7485 -5.84838 4.9996 GPRESSAVG: 38894500 9.6883 48.8958 22.6799 47.8302 15.5598 -5.72294 21.5788 -5.35907 3.59744 TIMING: 38894500 CPU: 1926.45, 0.00984947/step Wall: 1926.45, 0.00984948/step, 30.3843 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38894500 1894.2749 10494.1414 6927.2041 85.2483 -81554.5049 522.6049 0.0000 0.0000 24330.4441 -37300.5871 309.1945 -61631.0313 -37130.6582 309.8880 -133.0953 -104.2717 350161.7660 11.2535 9.6152 PRESSURE: 38895000 -254.245 -187.882 -71.8647 -187.882 205.366 157.352 -71.8647 157.352 8.39027 GPRESSURE: 38895000 -168.721 -171.047 -45.6316 -33.6446 207.675 262.419 -28.6746 31.2592 -42.5769 PRESSAVG: 38895000 -8.35781 -21.4015 47.8645 -21.4015 33.46 -35.8556 47.8645 -35.8556 10.1358 GPRESSAVG: 38895000 -8.99138 -21.7204 49.3563 -22.0445 34.3261 -36.3824 47.4582 -35.4279 9.09945 TIMING: 38895000 CPU: 1931.39, 0.00986333/step Wall: 1931.39, 0.00986333/step, 30.4256 hours remaining, 3782.113281 MB of memory 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 1878.3019 10417.3955 6879.0432 106.1476 -81680.6939 627.0226 0.0000 0.0000 24609.2800 -37163.5032 312.7379 -61772.7831 -36985.2268 310.2114 -13.4964 -1.2076 349628.8241 11.7460 11.4780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38895000 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 LDB: ============= START OF LOAD BALANCING ============== 1936.56 LDB: ============== END OF LOAD BALANCING =============== 1936.56 LDB: =============== DONE WITH MIGRATION ================ 1936.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1936.96 LDB: Largest compute 2463 load 0.040276 is 12.2% of average load 0.330687 LDB: Average compute 0.012446 is 3.8% of average load 0.330687 LDB: TIME 1936.96 LOAD: AVG 0.330687 MAX 0.363235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1936.96 LOAD: AVG 0.330687 MAX 0.363235 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1936.96 LOAD: AVG 0.330687 MAX 0.350142 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1936.97 LDB: =============== DONE WITH MIGRATION ================ 1936.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 38895500 -166.117 -196.361 17.2898 -196.361 -454.536 382.278 17.2898 382.278 -507.48 GPRESSURE: 38895500 -119.454 -82.6003 99.7142 -51.3086 -414.885 410.141 92.1848 371.233 -553.78 PRESSAVG: 38895500 -30.1566 -9.50628 18.3962 -9.50628 23.9911 31.8624 18.3962 31.8624 -3.66423 GPRESSAVG: 38895500 -29.4395 -8.74982 16.7617 -7.58573 22.8053 31.287 18.853 33.732 -3.9733 TIMING: 38895500 CPU: 1936.34, 0.00990191/step Wall: 1936.34, 0.00990191/step, 30.5433 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38895500 1958.6787 10325.8298 6926.4647 80.6787 -81303.4333 580.7390 0.0000 0.0000 24368.8518 -37062.1906 309.6825 -61431.0424 -36887.7080 310.5024 -376.0444 -362.7064 350295.7532 -3.2766 -3.5358 PRESSURE: 38896000 193.24 164.695 91.6594 164.695 22.1355 342.29 91.6594 342.29 351.559 GPRESSURE: 38896000 164.47 -148.166 167.799 269.851 -114.288 456.397 -71.1567 329.929 515.196 PRESSAVG: 38896000 -13.3962 -9.27839 -15.8826 -9.27839 29.1563 50.9741 -15.8826 50.9741 -8.02571 GPRESSAVG: 38896000 -13.2522 -9.33388 -15.9638 -8.8806 29.2208 49.3273 -16.6465 51.9965 -7.48822 TIMING: 38896000 CPU: 1941.26, 0.00983684/step Wall: 1941.26, 0.00983684/step, 30.3412 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38896000 1947.1646 10447.9378 6903.5947 89.5865 -81412.4884 664.0625 0.0000 0.0000 24457.2200 -36902.9223 310.8055 -61360.1423 -36725.0024 310.7839 188.9780 188.4594 350199.4879 2.5781 2.8268 PRESSURE: 38896500 268.083 116.77 332.75 116.77 58.0379 500.382 332.75 500.382 -113.363 GPRESSURE: 38896500 247.695 -0.0495591 351.893 66.4562 201.416 525.463 154.73 395.134 -168.834 PRESSAVG: 38896500 41.3253 -17.0563 -5.65765 -17.0563 -40.1763 7.33239 -5.65765 7.33239 -1.46271 GPRESSAVG: 38896500 40.1048 -16.8697 -6.31197 -17.7967 -38.852 7.77098 -6.10206 6.45763 -1.97984 TIMING: 38896500 CPU: 1946.16, 0.00981633/step Wall: 1946.16, 0.00981633/step, 30.2766 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38896500 1931.8102 10362.3151 6869.1553 91.2171 -81595.5821 689.7683 0.0000 0.0000 24641.5642 -37009.7520 313.1482 -61651.3162 -36831.3059 310.5061 70.9190 93.4256 350574.8080 -0.1046 -0.2423 LDB: ============= START OF LOAD BALANCING ============== 1952.28 LDB: ============== END OF LOAD BALANCING =============== 1952.28 LDB: =============== DONE WITH MIGRATION ================ 1952.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1952.67 LDB: Largest compute 77 load 0.039835 is 12.1% of average load 0.328261 LDB: Average compute 0.012415 is 3.8% of average load 0.328261 LDB: TIME 1952.67 LOAD: AVG 0.328261 MAX 0.350844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1952.67 LOAD: AVG 0.328261 MAX 0.350844 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1952.68 LOAD: AVG 0.328261 MAX 0.347494 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1952.68 LDB: =============== DONE WITH MIGRATION ================ 1952.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 38897000 240.554 135.508 118.735 135.508 86.8708 -75.3617 118.735 -75.3617 452.875 GPRESSURE: 38897000 281.353 106.348 134.432 89.6436 233.605 -59.8665 -90.6392 -68.8816 339.625 PRESSAVG: 38897000 8.96158 66.8348 66.3043 66.8348 33.2714 20.2133 66.3043 20.2133 10.4731 GPRESSAVG: 38897000 9.69875 64.7069 64.0977 65.3826 33.8161 20.4459 66.4003 20.1917 11.0417 TIMING: 38897000 CPU: 1951.08, 0.00983689/step Wall: 1951.08, 0.00983689/step, 30.3386 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38897000 1948.3542 10543.5403 6903.5140 94.3202 -81256.0914 569.5308 0.0000 0.0000 24216.9047 -36979.9272 307.7516 -61196.8319 -36800.5995 312.1558 260.1000 284.8609 350402.8716 17.5687 18.1855 PRESSURE: 38897500 -134.926 128.73 705.354 128.73 -464.223 -129.962 705.354 -129.962 238.873 GPRESSURE: 38897500 -151.73 85.9452 648.622 27.3542 -398.301 -174.713 420.512 102.38 189.354 PRESSAVG: 38897500 64.1378 20.8302 -15.5069 20.8302 -76.086 -5.19357 -15.5069 -5.19357 -25.8778 GPRESSAVG: 38897500 63.811 21.7826 -15.8006 19.3091 -77.7608 -2.25704 -17.2819 -4.79478 -25.9236 TIMING: 38897500 CPU: 1956.03, 0.00988864/step Wall: 1956.03, 0.00988863/step, 30.4968 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38897500 1912.4517 10264.3184 6895.8811 96.1930 -81476.9344 678.5575 0.0000 0.0000 24296.3898 -37333.1429 308.7617 -61629.5327 -37151.0462 310.3159 -120.0921 -120.2256 351098.9043 -12.6087 -13.2911 PRESSURE: 38898000 -41.7658 174.378 -287.84 174.378 206.229 -8.34962 -287.84 -8.34962 27.8973 GPRESSURE: 38898000 2.13821 178.971 -204.625 1.7456 199.724 -86.8532 -156.781 14.7736 51.7529 PRESSAVG: 38898000 45.0612 31.7552 43.0418 31.7552 -35.5195 60.7407 43.0418 60.7407 -8.16707 GPRESSAVG: 38898000 46.0941 31.2814 43.0655 30.6484 -36.2256 60.8112 42.7202 57.8316 -7.67016 TIMING: 38898000 CPU: 1960.95, 0.00983978/step Wall: 1960.95, 0.00983979/step, 30.3448 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38898000 1939.6216 10501.3327 6891.7526 88.9720 -81571.2743 621.6559 0.0000 0.0000 24484.6676 -37043.2719 311.1543 -61527.9395 -36868.1147 309.6926 64.1203 84.5382 349049.0362 0.4582 0.7328 PRESSURE: 38898500 530.423 219.041 -70.2055 219.041 337.865 404.856 -70.2055 404.856 85.72 GPRESSURE: 38898500 539.716 133.078 -176.129 263.002 357.746 363.063 104.144 345.848 104.351 PRESSAVG: 38898500 8.47693 42.9325 26.1018 42.9325 -26.2507 26.8991 26.1018 26.8991 -7.96426 GPRESSAVG: 38898500 10.2358 41.9818 27.037 45.1395 -25.0296 27.6344 24.7997 26.5452 -8.97169 TIMING: 38898500 CPU: 1965.86, 0.00983674/step Wall: 1965.86, 0.00983674/step, 30.334 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38898500 1878.6489 10438.8058 6943.2143 93.1130 -82011.2223 822.4050 0.0000 0.0000 24400.8508 -37434.1845 310.0892 -61835.0353 -37261.0964 309.5517 318.0027 333.9378 349070.5317 -8.5793 -7.9218 LDB: ============= START OF LOAD BALANCING ============== 1968.06 LDB: ============== END OF LOAD BALANCING =============== 1968.06 LDB: =============== DONE WITH MIGRATION ================ 1968.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1968.45 LDB: Largest compute 77 load 0.041678 is 12.7% of average load 0.329249 LDB: Average compute 0.012455 is 3.8% of average load 0.329249 LDB: TIME 1968.45 LOAD: AVG 0.329249 MAX 0.36201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1968.46 LOAD: AVG 0.329249 MAX 0.36201 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1968.46 LOAD: AVG 0.329249 MAX 0.348824 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1968.46 LDB: =============== DONE WITH MIGRATION ================ 1968.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 38899000 240.701 -330.111 -181.715 -330.111 98.1114 81.8437 -181.715 81.8437 46.0023 GPRESSURE: 38899000 219.145 -344.034 -85.5586 -265.667 123.188 95.1303 -289.641 51.4595 93.2068 PRESSAVG: 38899000 101.921 -51.0108 18.2471 -51.0108 -15.5648 19.1559 18.2471 19.1559 34.4082 GPRESSAVG: 38899000 102.355 -51.1755 16.6054 -51.3963 -14.2072 16.5736 16.7141 20.902 36.7627 TIMING: 38899000 CPU: 1970.8, 0.00986944/step Wall: 1970.8, 0.00986944/step, 30.4335 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38899000 1958.2936 10437.9650 6971.5813 100.4944 -81618.3044 698.7154 0.0000 0.0000 24239.7566 -37211.4982 308.0420 -61451.2548 -37046.2342 309.5974 128.2715 145.1801 349844.5826 40.2548 41.6369 PRESSURE: 38899500 94.7245 95.9769 -289.644 95.9769 264.743 21.3522 -289.644 21.3522 -108.307 GPRESSURE: 38899500 107.376 49.7626 -243.369 32.3769 333.289 58.5576 -173.51 225.132 -143.43 PRESSAVG: 38899500 43.854 -69.305 -24.2834 -69.305 -19.8146 33.9688 -24.2834 33.9688 -15.3336 GPRESSAVG: 38899500 43.1482 -66.9443 -24.2813 -70.9941 -20.3617 33.8873 -24.1089 35.9334 -14.5296 TIMING: 38899500 CPU: 1975.71, 0.00982531/step Wall: 1975.71, 0.00982531/step, 30.2961 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38899500 1946.3183 10464.7168 6869.8262 92.8680 -81724.6716 767.9681 0.0000 0.0000 24342.8410 -37240.1331 309.3520 -61582.9741 -37054.0658 310.3007 83.7200 99.0779 349345.3414 2.9019 2.7523 WRITING COORDINATES TO DCD FILE AT STEP 38900000 WRITING COORDINATES TO RESTART FILE AT STEP 38900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38900000 -440.837 -372.118 393.127 -372.118 -485.023 -96.1501 393.127 -96.1501 -426.744 GPRESSURE: 38900000 -421.469 -280.124 365.782 -259.158 -475.388 -219.72 253.293 -154.521 -383.364 PRESSAVG: 38900000 80.772 -3.23618 -1.04818 -3.23618 -33.2701 20.0655 -1.04818 20.0655 4.60579 GPRESSAVG: 38900000 79.6423 -2.94025 -0.104422 -1.10128 -31.4262 19.9058 -0.101435 21.2588 5.43123 TIMING: 38900000 CPU: 1980.65, 0.00986628/step Wall: 1980.65, 0.00986627/step, 30.421 hours remaining, 3782.113281 MB of memory 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 1861.2741 10394.4765 6930.2532 94.1767 -81517.8164 392.6192 0.0000 0.0000 24441.6714 -37403.3452 310.6079 -61845.0167 -37224.7682 309.8616 -450.8683 -426.7405 349682.5216 17.3692 17.8824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38900000 WRITING VELOCITIES TO RESTART FILE AT STEP 38900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1983.83 LDB: ============== END OF LOAD BALANCING =============== 1983.83 LDB: =============== DONE WITH MIGRATION ================ 1983.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1984.23 LDB: Largest compute 77 load 0.041177 is 12.4% of average load 0.331567 LDB: Average compute 0.012531 is 3.8% of average load 0.331567 LDB: TIME 1984.23 LOAD: AVG 0.331567 MAX 0.354656 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 1984.23 LOAD: AVG 0.331567 MAX 0.354656 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 1984.23 LOAD: AVG 0.331567 MAX 0.351261 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 1984.24 LDB: =============== DONE WITH MIGRATION ================ 1984.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 38900500 490.468 214.09 -103.057 214.09 -413.065 149.045 -103.057 149.045 779.699 GPRESSURE: 38900500 361.515 224.206 -77.9198 115.737 -344.342 -4.27944 15.2986 82.6154 910.306 PRESSAVG: 38900500 28.9267 4.45457 -27.5437 4.45457 -39.7684 27.0302 -27.5437 27.0302 -2.74464 GPRESSAVG: 38900500 27.8561 3.27018 -27.7167 3.65236 -40.5619 28.9936 -25.5848 26.9703 -1.20166 TIMING: 38900500 CPU: 1985.58, 0.00986651/step Wall: 1985.58, 0.00986651/step, 30.4204 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38900500 1841.4554 10417.0789 6958.9418 97.2032 -81739.8109 701.1772 0.0000 0.0000 24408.6557 -37315.2988 310.1884 -61723.9545 -37138.1917 309.4021 285.7008 309.1597 349589.3763 -4.5288 -4.6358 PRESSURE: 38901000 -8.43926 84.2356 -107.697 84.2356 -122.752 104.445 -107.697 104.445 -217.05 GPRESSURE: 38901000 14.2058 46.0021 -77.3562 202.004 -160.64 85.5332 -200.519 259.785 -168.61 PRESSAVG: 38901000 -18.892 0.940864 -41.0211 0.940864 54.9294 39.7432 -41.0211 39.7432 18.3081 GPRESSAVG: 38901000 -16.7754 1.08883 -41.4485 1.07627 53.6899 42.6154 -40.3362 38.4837 17.4995 TIMING: 38901000 CPU: 1990.5, 0.00984347/step Wall: 1990.5, 0.00984346/step, 30.3479 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38901000 1869.9014 10415.7599 6888.6679 89.3414 -81463.1935 606.5738 0.0000 0.0000 24385.8480 -37207.1011 309.8985 -61592.9491 -37037.8365 309.2831 -116.0805 -105.0150 349837.1943 18.1152 18.1380 PRESSURE: 38901500 -255.718 56.4114 90.6951 56.4114 202.277 -42.3217 90.6951 -42.3217 -238.766 GPRESSURE: 38901500 -87.7274 -71.9189 64.9243 26.3619 32.0207 47.121 -44.1936 30.948 -167.697 PRESSAVG: 38901500 -42.8071 3.6659 -30.336 3.6659 -1.00963 32.357 -30.336 32.357 -10.1992 GPRESSAVG: 38901500 -41.9282 4.77623 -30.9913 4.44461 -1.02216 32.5579 -30.7009 32.6689 -7.74032 TIMING: 38901500 CPU: 1995.45, 0.00990772/step Wall: 1995.45, 0.00990772/step, 30.5447 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38901500 1913.4235 10471.1798 6892.2076 86.0396 -81783.6867 716.3450 0.0000 0.0000 24557.7873 -37146.7039 312.0836 -61704.4913 -36964.5026 310.4146 -97.4025 -74.4681 349518.4454 -18.0053 -16.8969 LDB: ============= START OF LOAD BALANCING ============== 1999.62 LDB: ============== END OF LOAD BALANCING =============== 1999.62 LDB: =============== DONE WITH MIGRATION ================ 1999.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2000.02 LDB: Largest compute 2558 load 0.040861 is 12.3% of average load 0.331590 LDB: Average compute 0.012467 is 3.8% of average load 0.331590 LDB: TIME 2000.02 LOAD: AVG 0.33159 MAX 0.357718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2000.03 LOAD: AVG 0.33159 MAX 0.357718 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2000.03 LOAD: AVG 0.33159 MAX 0.351262 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2000.03 LDB: =============== DONE WITH MIGRATION ================ 2000.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 38902000 -428.28 -260.704 214.246 -260.704 -23.3296 -106.898 214.246 -106.898 166.076 GPRESSURE: 38902000 -514.205 57.8135 81.432 -144.916 156.359 79.3517 117.73 108.161 108.998 PRESSAVG: 38902000 20.976 -21.509 -45.7396 -21.509 -18.1087 18.3973 -45.7396 18.3973 4.85503 GPRESSAVG: 38902000 20.762 -21.0131 -44.2775 -21.9495 -16.4748 18.5909 -46.5913 19.173 4.6258 TIMING: 38902000 CPU: 2000.41, 0.00990881/step Wall: 2000.41, 0.00990882/step, 30.5467 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38902000 1919.9116 10445.7748 6859.7734 87.5336 -81536.7191 635.8901 0.0000 0.0000 24512.1224 -37075.7131 311.5032 -61587.8355 -36895.7987 311.0721 -95.1776 -82.9494 349865.7854 2.5741 2.9710 PRESSURE: 38902500 -106.472 248.722 127.539 248.722 -335.645 -108.704 127.539 -108.704 316.515 GPRESSURE: 38902500 27.2929 156.311 289.397 216.82 -462.065 115.618 171.918 -336.428 273.939 PRESSAVG: 38902500 15.3971 -8.00797 -57.7082 -8.00797 -6.948 -20.5409 -57.7082 -20.5409 35.9967 GPRESSAVG: 38902500 13.7957 -9.49857 -56.5419 -6.73224 -6.97944 -19.3283 -56.5337 -23.0396 36.4583 TIMING: 38902500 CPU: 2005.33, 0.00983853/step Wall: 2005.33, 0.00983853/step, 30.3286 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38902500 1913.1054 10393.1219 6868.3838 93.2876 -81688.0503 595.6370 0.0000 0.0000 24657.6865 -37166.8281 313.3531 -61824.5145 -36986.0652 310.7045 -41.8675 -53.6109 347888.7547 14.8153 14.4248 PRESSURE: 38903000 804.11 -109.017 175.04 -109.017 205.714 251.251 175.04 251.251 199.936 GPRESSURE: 38903000 811.283 -26.4329 299.863 -51.4667 347.478 256.464 195.634 79.6441 129.874 PRESSAVG: 38903000 3.54079 -31.9303 41.1909 -31.9303 26.9407 -40.369 41.1909 -40.369 -6.6353 GPRESSAVG: 38903000 1.81481 -30.3242 41.758 -34.2996 25.2937 -40.5051 41.8674 -39.8497 -5.18447 TIMING: 38903000 CPU: 2010.27, 0.00987815/step Wall: 2010.27, 0.00987815/step, 30.4494 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38903000 1936.0843 10397.7244 6920.1372 91.4442 -81562.1424 568.0680 0.0000 0.0000 24539.0673 -37109.6172 311.8457 -61648.6845 -36917.2798 311.3717 403.2534 429.5448 348933.1052 7.9487 7.3080 LDB: ============= START OF LOAD BALANCING ============== 2015.43 LDB: ============== END OF LOAD BALANCING =============== 2015.43 LDB: =============== DONE WITH MIGRATION ================ 2015.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2015.83 LDB: Largest compute 2781 load 0.041832 is 12.7% of average load 0.330149 LDB: Average compute 0.012487 is 3.8% of average load 0.330149 LDB: TIME 2015.83 LOAD: AVG 0.330149 MAX 0.354337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2015.83 LOAD: AVG 0.330149 MAX 0.354337 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2015.84 LOAD: AVG 0.330149 MAX 0.349781 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2015.84 LDB: =============== DONE WITH MIGRATION ================ 2015.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 38903500 155.035 169.113 147.819 169.113 211.14 -63.0895 147.819 -63.0895 563.896 GPRESSURE: 38903500 165.464 63.8923 72.6466 -4.22061 245.552 -41.0256 291.192 15.3878 530.099 PRESSAVG: 38903500 -19.054 -10.2504 3.18326 -10.2504 -17.9441 -41.8742 3.18326 -41.8742 8.14413 GPRESSAVG: 38903500 -18.5131 -10.5286 2.11258 -8.91462 -18.2442 -43.1716 5.2448 -42.9786 8.25782 TIMING: 38903500 CPU: 2015.24, 0.00993796/step Wall: 2015.24, 0.00993795/step, 30.6324 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38903500 1854.2965 10438.6597 6916.6615 104.4954 -81323.3172 534.7808 0.0000 0.0000 24462.3960 -37012.0274 310.8713 -61474.4234 -36834.4452 310.8123 310.0238 313.7051 350012.7477 -9.6180 -9.4998 PRESSURE: 38904000 273.886 -203.501 26.3134 -203.501 34.5435 128.263 26.3134 128.263 650.206 GPRESSURE: 38904000 350.71 -156.268 -16.0481 -21.666 136.939 51.2238 119.692 212.746 582.684 PRESSAVG: 38904000 56.217 -72.181 59.9678 -72.181 -9.45705 26.4897 59.9678 26.4897 19.2328 GPRESSAVG: 38904000 55.2361 -73.1373 62.8519 -70.6476 -9.17729 24.0763 59.6267 28.0218 20.8945 TIMING: 38904000 CPU: 2020.17, 0.00987145/step Wall: 2020.17, 0.00987145/step, 30.426 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38904000 1913.0014 10374.7776 6912.2094 91.8392 -81463.4398 561.1382 0.0000 0.0000 24353.6715 -37256.8026 309.4896 -61610.4740 -37075.9975 310.6435 319.5451 356.7775 348877.3957 21.9976 22.3178 PRESSURE: 38904500 -46.9614 8.65625 -54.8413 8.65625 -857.841 -404.25 -54.8413 -404.25 -1070.35 GPRESSURE: 38904500 -107.627 150.785 65.3593 -164.713 -922.115 -285.783 -105.446 -326.901 -912.18 PRESSAVG: 38904500 57.9893 -12.3468 23.2414 -12.3468 -19.3042 73.292 23.2414 73.292 -7.63916 GPRESSAVG: 38904500 57.2077 -12.9365 21.1423 -11.3207 -20.0625 74.0589 24.1259 73.693 -5.42252 TIMING: 38904500 CPU: 2025.11, 0.00988412/step Wall: 2025.11, 0.00988412/step, 30.4637 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38904500 1930.3008 10551.3208 6874.7743 93.6121 -80962.7856 264.7757 0.0000 0.0000 24516.2026 -36731.7993 311.5551 -61248.0020 -36551.8388 310.8048 -658.3842 -647.3072 350424.6006 10.3486 10.5742 LDB: ============= START OF LOAD BALANCING ============== 2031.24 LDB: ============== END OF LOAD BALANCING =============== 2031.24 LDB: =============== DONE WITH MIGRATION ================ 2031.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2031.64 LDB: Largest compute 2648 load 0.042430 is 12.9% of average load 0.329768 LDB: Average compute 0.012466 is 3.8% of average load 0.329768 LDB: TIME 2031.64 LOAD: AVG 0.329768 MAX 0.359492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2031.64 LOAD: AVG 0.329768 MAX 0.359492 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2031.64 LOAD: AVG 0.329768 MAX 0.349078 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2031.64 LDB: =============== DONE WITH MIGRATION ================ 2031.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 38905000 -68.8419 94.8517 -6.66782 94.8517 346.222 154.844 -6.66782 154.844 615.094 GPRESSURE: 38905000 -1.03354 -35.7955 82.1888 81.7103 405.065 121.287 205.637 -149.48 590.463 PRESSAVG: 38905000 -3.18855 -44.5997 15.1286 -44.5997 41.49 -20.2769 15.1286 -20.2769 10.0915 GPRESSAVG: 38905000 -3.36862 -44.3046 16.5203 -44.1914 41.9047 -20.9265 15.4109 -20.91 9.99782 TIMING: 38905000 CPU: 2030.05, 0.00987237/step Wall: 2030.05, 0.00987237/step, 30.4261 hours remaining, 3782.113281 MB of memory 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 1890.9308 10420.4097 6926.3436 85.7452 -81355.3874 619.1283 0.0000 0.0000 24501.6383 -36911.1915 311.3700 -61412.8297 -36730.3579 312.2743 297.4914 331.4982 350513.7398 16.1310 16.1780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38905000 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: 38905500 462.947 -324.725 105.702 -324.725 321.254 -28.2108 105.702 -28.2108 102.316 GPRESSURE: 38905500 485.8 -80.6364 70.2047 -356.607 398.016 132.789 280.757 -135.202 109.415 PRESSAVG: 38905500 -49.652 -66.2733 6.93979 -66.2733 32.351 10.329 6.93979 10.329 16.1732 GPRESSAVG: 38905500 -48.9942 -66.7445 7.63663 -64.8899 32.7588 11.0713 5.36827 9.60051 15.6049 TIMING: 38905500 CPU: 2035.01, 0.00991483/step Wall: 2035.01, 0.00991483/step, 30.5556 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38905500 1866.4289 10439.6425 6866.4490 98.1135 -81482.7081 688.6927 0.0000 0.0000 24686.8191 -36836.5625 313.7233 -61523.3816 -36661.2419 312.4051 295.5056 331.0772 349206.8871 -0.3759 -0.2102 PRESSURE: 38906000 355.311 -519.213 106.654 -519.213 204.657 79.9349 106.654 79.9349 128.928 GPRESSURE: 38906000 204.718 -531.831 70.8041 -423.121 413.052 227.701 -36.3915 -85.6762 105.037 PRESSAVG: 38906000 -44.3516 -8.26855 21.6098 -8.26855 5.25521 17.1677 21.6098 17.1677 -12.4833 GPRESSAVG: 38906000 -45.4886 -7.82111 19.7243 -8.60427 4.94304 17.0786 20.9446 16.927 -11.8611 TIMING: 38906000 CPU: 2039.97, 0.00991566/step Wall: 2039.97, 0.00991566/step, 30.5567 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38906000 1924.9860 10366.8840 6913.5910 96.0056 -81423.0309 405.4939 0.0000 0.0000 24612.5852 -37103.4853 312.7799 -61716.0705 -36912.0578 310.6420 229.6320 240.9359 348697.2572 -17.1932 -17.4689 PRESSURE: 38906500 209.827 41.7636 58.4908 41.7636 -473.982 -97.4739 58.4908 -97.4739 128.892 GPRESSURE: 38906500 234.864 -14.8185 -61.2156 112.821 -372.743 -275.069 113.27 16.5592 37.3856 PRESSAVG: 38906500 57.1776 13.7559 -2.95941 13.7559 -53.6842 2.6482 -2.95941 2.6482 -10.6289 GPRESSAVG: 38906500 58.0986 11.4385 -3.75224 12.5555 -53.3652 1.4379 -3.20851 4.153 -12.3405 TIMING: 38906500 CPU: 2044.9, 0.00986139/step Wall: 2044.9, 0.00986139/step, 30.3882 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38906500 1884.4772 10516.5311 6868.4088 88.5713 -81309.5421 515.9322 0.0000 0.0000 24428.2475 -37007.3740 310.4373 -61435.6215 -36826.1003 310.8548 -45.0875 -33.4980 350402.8772 -2.3785 -2.5357 LDB: ============= START OF LOAD BALANCING ============== 2047.09 LDB: ============== END OF LOAD BALANCING =============== 2047.09 LDB: =============== DONE WITH MIGRATION ================ 2047.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2047.49 LDB: Largest compute 2466 load 0.041577 is 12.6% of average load 0.330357 LDB: Average compute 0.012507 is 3.8% of average load 0.330357 LDB: TIME 2047.49 LOAD: AVG 0.330357 MAX 0.362058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2047.49 LOAD: AVG 0.330357 MAX 0.362058 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2047.5 LOAD: AVG 0.330357 MAX 0.349947 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2047.5 LDB: =============== DONE WITH MIGRATION ================ 2047.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 38907000 173.247 205.931 52.3904 205.931 358.779 -147.936 52.3904 -147.936 86.6559 GPRESSURE: 38907000 27.7072 120.076 44.0718 328.39 391.94 -91.4873 -52.6847 -216.872 210.161 PRESSAVG: 38907000 -28.2146 -31.3697 -51.802 -31.3697 -18.9395 26.8731 -51.802 26.8731 27.0594 GPRESSAVG: 38907000 -28.6235 -31.2538 -51.6948 -32.8413 -19.3648 25.7932 -50.1592 27.2585 26.8506 TIMING: 38907000 CPU: 2049.82, 0.00985624/step Wall: 2049.82, 0.00985624/step, 30.3709 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38907000 1881.1834 10383.0256 6922.7247 79.1778 -81305.9923 524.3995 0.0000 0.0000 24609.0128 -36906.4685 312.7345 -61515.4813 -36729.9619 310.9224 206.2274 209.9361 349428.4687 -6.6982 -7.0459 PRESSURE: 38907500 518.942 426.307 42.5546 426.307 43.1527 -152.375 42.5546 -152.375 -386.842 GPRESSURE: 38907500 432.27 302.15 -3.28408 437.973 148.849 -77.3592 96.8517 -68.3038 -405.118 PRESSAVG: 38907500 -5.08512 20.5536 11.3088 20.5536 39.6772 24.7413 11.3088 24.7413 17.8861 GPRESSAVG: 38907500 -4.3296 18.0379 14.345 20.7293 38.909 24.7108 12.2135 25.4214 18.1661 TIMING: 38907500 CPU: 2054.72, 0.00979158/step Wall: 2054.72, 0.00979158/step, 30.1703 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38907500 1937.7331 10474.1902 6959.4135 93.1821 -81422.6377 752.8681 0.0000 0.0000 24380.1120 -36825.1387 309.8256 -61205.2506 -36656.9594 311.7365 58.4174 58.6670 350085.1348 17.4927 17.5818 PRESSURE: 38908000 -89.4708 -110.274 143.985 -110.274 -414.771 -236.791 143.985 -236.791 -323.785 GPRESSURE: 38908000 -84.2525 -232.869 125.814 -127.07 -427.801 -262.249 281.695 -199.76 -222.301 PRESSAVG: 38908000 -25.0094 42.4825 -1.136 42.4825 18.8868 16.7645 -1.136 16.7645 -11.8177 GPRESSAVG: 38908000 -24.5427 42.7663 -4.32678 42.0499 18.4824 17.7137 -0.520726 18.2608 -10.5307 TIMING: 38908000 CPU: 2059.62, 0.00980999/step Wall: 2059.62, 0.00980999/step, 30.2257 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38908000 1895.4106 10581.5888 6901.0511 84.4186 -81705.2279 630.6966 0.0000 0.0000 24403.6117 -37208.4505 310.1243 -61612.0622 -37039.3225 311.1244 -276.0092 -244.7848 350297.1718 -5.9801 -5.5303 LDB: ============= START OF LOAD BALANCING ============== 2062.79 LDB: ============== END OF LOAD BALANCING =============== 2062.79 LDB: =============== DONE WITH MIGRATION ================ 2062.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2063.18 LDB: Largest compute 2514 load 0.042062 is 12.7% of average load 0.330943 LDB: Average compute 0.012477 is 3.8% of average load 0.330943 LDB: TIME 2063.19 LOAD: AVG 0.330943 MAX 0.364813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2063.19 LOAD: AVG 0.330943 MAX 0.364813 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2063.19 LOAD: AVG 0.330943 MAX 0.350528 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2063.19 LDB: =============== DONE WITH MIGRATION ================ 2063.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 38908500 -250.401 -129.344 274.928 -129.344 -391.426 -47.4268 274.928 -47.4268 78.3505 GPRESSURE: 38908500 -269.472 -132.048 138.051 -153.244 -331.152 10.6644 447.286 -270.3 93.7257 PRESSAVG: 38908500 28.9069 -17.992 27.3825 -17.992 -9.70999 -11.1742 27.3825 -11.1742 12.21 GPRESSAVG: 38908500 30.5089 -18.7075 26.2883 -18.1598 -9.77156 -12.9373 27.4467 -12.0648 12.5485 TIMING: 38908500 CPU: 2064.53, 0.00982032/step Wall: 2064.53, 0.00982032/step, 30.2561 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38908500 1961.1769 10324.1353 6894.7277 96.0225 -81596.7129 605.7969 0.0000 0.0000 24307.6258 -37407.2279 308.9045 -61714.8536 -37228.1202 309.7310 -187.8254 -168.9660 349850.5974 10.4689 11.0953 PRESSURE: 38909000 -543.495 -51.5291 154.855 -51.5291 -323.098 412.317 154.855 412.317 -419.561 GPRESSURE: 38909000 -466.42 21.0271 171.78 35.7247 -213.465 418.747 209.212 252.93 -543.985 PRESSAVG: 38909000 35.1727 -30.5556 74.921 -30.5556 5.18908 11.0541 74.921 11.0541 -8.67403 GPRESSAVG: 38909000 35.6032 -29.1996 72.5797 -30.7063 6.20449 11.3668 75.4972 10.7123 -9.36262 TIMING: 38909000 CPU: 2069.45, 0.00983491/step Wall: 2069.45, 0.00983491/step, 30.2997 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38909000 1977.4571 10548.4173 6890.8447 96.6856 -81576.8502 522.6551 0.0000 0.0000 24182.2665 -37358.5239 307.3114 -61540.7904 -37183.9964 308.9970 -428.7182 -407.9568 348352.4707 10.5626 10.8150 PRESSURE: 38909500 62.9265 146.62 -70.8495 146.62 -668.141 257.918 -70.8495 257.918 -173.223 GPRESSURE: 38909500 33.3931 26.3262 -211.989 156.974 -513.089 184.774 -171.763 278.362 -265.664 PRESSAVG: 38909500 18.4187 21.6155 10.8761 21.6155 -24.4557 -19.0588 10.8761 -19.0588 6.36616 GPRESSAVG: 38909500 19.4186 20.6166 10.7228 19.5495 -25.0045 -19.4675 10.7685 -18.4053 6.97465 TIMING: 38909500 CPU: 2074.36, 0.0098208/step Wall: 2074.36, 0.0098208/step, 30.2549 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38909500 1883.1733 10393.2059 6843.1260 87.2581 -81311.8918 502.1397 0.0000 0.0000 24258.9081 -37344.0809 308.2854 -61602.9889 -37165.2636 309.9342 -259.4793 -248.4535 348683.3130 0.1097 0.4629 LDB: ============= START OF LOAD BALANCING ============== 2078.52 LDB: ============== END OF LOAD BALANCING =============== 2078.52 LDB: =============== DONE WITH MIGRATION ================ 2078.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2078.92 LDB: Largest compute 78 load 0.042068 is 12.7% of average load 0.331583 LDB: Average compute 0.012568 is 3.8% of average load 0.331583 LDB: TIME 2078.92 LOAD: AVG 0.331583 MAX 0.362591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2078.92 LOAD: AVG 0.331583 MAX 0.362591 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2078.93 LOAD: AVG 0.331583 MAX 0.350952 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2078.93 LDB: =============== DONE WITH MIGRATION ================ 2078.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 38910000 -43.9451 99.4111 234.341 99.4111 183.86 119.218 234.341 119.218 204.32 GPRESSURE: 38910000 -32.6833 -8.20737 382.198 236.943 218.254 98.3797 276.016 -4.14017 224.787 PRESSAVG: 38910000 76.966 3.6627 -52.0043 3.6627 -0.978872 82.0765 -52.0043 82.0765 31.9242 GPRESSAVG: 38910000 76.2341 4.09862 -50.9244 4.59883 -1.95139 82.676 -50.5112 82.5341 31.8296 TIMING: 38910000 CPU: 2079.33, 0.009929/step Wall: 2079.33, 0.009929/step, 30.5868 hours remaining, 3782.113281 MB of memory 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 1878.0958 10469.8301 6905.4161 97.6532 -81489.3591 604.1027 0.0000 0.0000 24378.9167 -37155.3445 309.8104 -61534.2611 -36988.3984 309.8978 114.7451 136.7861 348975.4299 35.9704 35.3708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38910000 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: 38910500 -348.872 517.631 317.523 517.631 -598.235 16.6151 317.523 16.6151 -305.559 GPRESSURE: 38910500 -434.281 472.673 236.274 619.576 -505.954 90.4279 285.096 251.714 -203.16 PRESSAVG: 38910500 20.5282 20.188 87.9804 20.188 -16.1876 45.5394 87.9804 45.5394 25.2984 GPRESSAVG: 38910500 20.3853 20.6412 87.8648 18.5834 -14.8436 44.7672 88.1397 45.8452 25.1521 TIMING: 38910500 CPU: 2084.33, 0.00999667/step Wall: 2084.33, 0.00999667/step, 30.7939 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38910500 1981.9612 10460.9253 6939.9279 75.4264 -81252.7083 450.2566 0.0000 0.0000 24334.1607 -37010.0501 309.2417 -61344.2109 -36842.6971 310.6556 -417.5555 -381.1316 349867.7079 9.8797 10.2312 PRESSURE: 38911000 -62.5363 -153.957 -186.035 -153.957 -542.004 -204.629 -186.035 -204.629 57.2852 GPRESSURE: 38911000 -7.68791 -188.332 -212.467 -129.487 -436.433 -211.109 -58.2939 -328.578 10.7421 PRESSAVG: 38911000 -1.78895 -18.5497 45.1258 -18.5497 -1.31119 35.4167 45.1258 35.4167 -8.53758 GPRESSAVG: 38911000 -0.36803 -18.0197 45.2723 -17.153 -0.220368 34.8937 46.6912 33.7604 -6.58233 TIMING: 38911000 CPU: 2089.32, 0.00998718/step Wall: 2089.32, 0.00998718/step, 30.7633 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38911000 1897.3182 10546.9586 6869.1816 86.4858 -81470.8479 683.3037 0.0000 0.0000 24396.9213 -36990.6786 310.0393 -61387.5999 -36817.6754 309.9481 -182.4184 -144.4597 350301.1226 -3.8792 -2.3902 LDB: ============= START OF LOAD BALANCING ============== 2094.49 LDB: ============== END OF LOAD BALANCING =============== 2094.49 LDB: =============== DONE WITH MIGRATION ================ 2094.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2094.89 LDB: Largest compute 2514 load 0.042330 is 12.8% of average load 0.331795 LDB: Average compute 0.012498 is 3.8% of average load 0.331795 LDB: TIME 2094.89 LOAD: AVG 0.331795 MAX 0.367648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2094.9 LOAD: AVG 0.331795 MAX 0.367648 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2094.9 LOAD: AVG 0.331795 MAX 0.350913 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2094.9 LDB: =============== DONE WITH MIGRATION ================ 2094.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 38911500 522.489 -388.042 248.324 -388.042 226.831 -158.499 248.324 -158.499 337.024 GPRESSURE: 38911500 531.605 -432.689 152.613 -290.265 288.219 -121.527 369.302 -165.749 392.619 PRESSAVG: 38911500 -13.4226 -13.2593 -25.6203 -13.2593 36.413 13.6283 -25.6203 13.6283 -24.1191 GPRESSAVG: 38911500 -13.521 -14.7958 -25.4791 -12.1502 39.018 14.4606 -25.5836 16.9887 -24.6747 TIMING: 38911500 CPU: 2094.29, 0.00994496/step Wall: 2094.29, 0.00994496/step, 30.6319 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38911500 1852.3504 10523.8146 6912.0154 96.4880 -81741.0968 678.5027 0.0000 0.0000 24404.1226 -37273.8031 310.1308 -61677.9257 -37103.9553 309.9230 362.1147 404.1476 347773.2747 -0.3763 0.2741 PRESSURE: 38912000 287.171 13.7592 -92.3088 13.7592 -63.4256 -50.4395 -92.3088 -50.4395 657.266 GPRESSURE: 38912000 263.696 28.6056 -138.088 -42.006 119.99 -20.0452 45.9618 -185.104 538.448 PRESSAVG: 38912000 -18.5325 -33.9827 -0.398819 -33.9827 34.7744 19.0732 -0.398819 19.0732 9.00281 GPRESSAVG: 38912000 -19.0698 -33.5883 0.0425175 -37.2219 33.6431 20.378 -0.894172 20.1651 9.0231 TIMING: 38912000 CPU: 2099.21, 0.00984542/step Wall: 2099.21, 0.00984542/step, 30.3239 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38912000 1887.2179 10535.9353 6922.6539 89.0813 -81790.0402 729.1799 0.0000 0.0000 24430.3682 -37195.6037 310.4643 -61625.9719 -37022.1357 310.3284 293.6705 307.3781 349878.1039 8.4149 7.8655 PRESSURE: 38912500 28.119 -2.08902 -520.596 -2.08902 211.062 24.3764 -520.596 24.3764 -135.862 GPRESSURE: 38912500 -38.4303 -65.6019 -393.549 108.851 281.026 -89.1754 -408.917 -50.8026 -98.3737 PRESSAVG: 38912500 21.8189 37.5231 0.942131 37.5231 40.9364 -25.2838 0.942131 -25.2838 -5.9461 GPRESSAVG: 38912500 22.2155 37.7046 -1.16525 41.1521 41.6603 -24.6018 1.44497 -24.6499 -5.71762 TIMING: 38912500 CPU: 2104.13, 0.00983962/step Wall: 2104.13, 0.00983962/step, 30.3047 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38912500 1898.1193 10400.3833 6868.6248 90.9687 -81226.6346 344.2792 0.0000 0.0000 24572.5788 -37051.6806 312.2715 -61624.2594 -36884.0232 310.6272 34.4398 48.0740 348806.0848 18.9364 19.3860 LDB: ============= START OF LOAD BALANCING ============== 2110.26 LDB: ============== END OF LOAD BALANCING =============== 2110.26 LDB: =============== DONE WITH MIGRATION ================ 2110.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2110.65 LDB: Largest compute 2466 load 0.043575 is 13.2% of average load 0.329649 LDB: Average compute 0.012440 is 3.8% of average load 0.329649 LDB: TIME 2110.65 LOAD: AVG 0.329649 MAX 0.355432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2110.66 LOAD: AVG 0.329649 MAX 0.355432 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2110.66 LOAD: AVG 0.329649 MAX 0.349165 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2110.66 LDB: =============== DONE WITH MIGRATION ================ 2110.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 38913000 4.98453 -4.29647 -26.0335 -4.29647 -330.991 -120.007 -26.0335 -120.007 -543.145 GPRESSURE: 38913000 70.2589 42.1381 41.5695 52.9894 -277.19 -53.1575 -123.272 -283.813 -634.226 PRESSAVG: 38913000 -41.9018 -41.6206 81.875 -41.6206 2.01701 -24.3196 81.875 -24.3196 15.5221 GPRESSAVG: 38913000 -41.1384 -40.3563 80.9084 -41.8335 2.97766 -24.0939 83.1945 -23.9223 15.6837 TIMING: 38913000 CPU: 2109.06, 0.00985412/step Wall: 2109.06, 0.00985412/step, 30.3479 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38913000 1928.3213 10424.7869 6879.6041 85.1115 -81270.0061 537.1384 0.0000 0.0000 24397.4918 -37017.5521 310.0465 -61415.0439 -36848.4436 310.7982 -289.7174 -280.3859 350363.5815 -8.1209 -7.4923 PRESSURE: 38913500 -130.093 -98.7784 -116.094 -98.7784 1.78848 -58.1002 -116.094 -58.1002 243.22 GPRESSURE: 38913500 -82.0282 -46.4312 -183.513 -235.139 17.7117 -63.6 45.9008 -298.7 273.714 PRESSAVG: 38913500 -27.5246 10.523 32.4935 10.523 -3.7303 50.4397 32.4935 50.4397 5.17036 GPRESSAVG: 38913500 -26.6 9.75969 32.3893 10.6763 -4.19568 51.5663 31.5576 48.7741 5.03623 TIMING: 38913500 CPU: 2113.95, 0.0097702/step Wall: 2113.95, 0.0097702/step, 30.0882 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38913500 1858.0455 10404.5659 6863.8698 89.0907 -81471.0902 627.6875 0.0000 0.0000 24435.7105 -37192.1203 310.5322 -61627.8309 -37012.7812 310.1566 38.3050 69.7992 350547.5062 -8.6948 -8.5865 PRESSURE: 38914000 -342.398 190.207 583.577 190.207 87.2521 -129.584 583.577 -129.584 168.224 GPRESSURE: 38914000 -382.268 241.219 556.631 120.551 104.232 -126.854 375.67 -278.115 191.264 PRESSAVG: 38914000 3.80987 -28.287 -0.363983 -28.287 -50.2867 -36.1405 -0.363983 -36.1405 0.268895 GPRESSAVG: 38914000 4.08553 -26.9122 0.62736 -28.2921 -50.9908 -35.3072 -0.137286 -34.6487 -0.664374 TIMING: 38914000 CPU: 2118.84, 0.00978925/step Wall: 2118.84, 0.00978925/step, 30.1455 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38914000 1960.0548 10438.9484 6815.5969 104.4948 -81638.5365 670.0629 0.0000 0.0000 24182.6283 -37466.7504 307.3160 -61649.3787 -37295.7109 309.6942 -28.9742 -28.9243 349807.8769 -15.4027 -15.8565 PRESSURE: 38914500 -324.185 336.108 67.1348 336.108 -516.322 207.861 67.1348 207.861 -463.317 GPRESSURE: 38914500 -225.804 257.165 88.2804 223.243 -487.891 156.081 70.7662 133.436 -493.97 PRESSAVG: 38914500 4.68734 30.3122 33.706 30.3122 -26.3245 23.8189 33.706 23.8189 -5.52261 GPRESSAVG: 38914500 4.44538 29.4672 35.4278 31.1574 -27.4654 23.7535 34.0429 22.7367 -5.41069 TIMING: 38914500 CPU: 2123.74, 0.00979233/step Wall: 2123.74, 0.00979233/step, 30.1536 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38914500 1908.3567 10309.9295 6910.2208 90.9608 -81418.1163 503.2131 0.0000 0.0000 24232.6399 -37462.7957 307.9515 -61695.4355 -37285.4458 308.2012 -434.6079 -402.5551 349501.7971 -9.0533 -9.4769 LDB: ============= START OF LOAD BALANCING ============== 2125.93 LDB: ============== END OF LOAD BALANCING =============== 2125.93 LDB: =============== DONE WITH MIGRATION ================ 2125.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2126.32 LDB: Largest compute 2658 load 0.042169 is 12.7% of average load 0.331529 LDB: Average compute 0.012478 is 3.8% of average load 0.331529 LDB: TIME 2126.32 LOAD: AVG 0.331529 MAX 0.357658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2126.33 LOAD: AVG 0.331529 MAX 0.357658 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2126.33 LOAD: AVG 0.331529 MAX 0.350797 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2126.33 LDB: =============== DONE WITH MIGRATION ================ 2126.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 38915000 -27.7781 156.405 -113.167 156.405 -463.181 -253.486 -113.167 -253.486 936.35 GPRESSURE: 38915000 8.74618 159.24 -93.5467 241.887 -376.599 -204.022 -73.8563 -158.659 834.971 PRESSAVG: 38915000 30.5413 -5.70446 48.7458 -5.70446 -65.0201 24.3466 48.7458 24.3466 -14.6811 GPRESSAVG: 38915000 28.7532 -6.22682 48.751 -8.31634 -65.8146 25.3838 49.4645 24.497 -15.0343 TIMING: 38915000 CPU: 2128.67, 0.00986874/step Wall: 2128.67, 0.00986874/step, 30.3875 hours remaining, 3782.113281 MB of memory 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 1847.5700 10464.7341 6921.2333 96.5232 -81629.2319 659.1417 0.0000 0.0000 24467.8353 -37172.1943 310.9404 -61640.0296 -37002.3846 309.0649 148.4635 155.7062 350339.8816 -16.3866 -17.3652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38915000 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: 38915500 -111.295 250.181 -232.89 250.181 90.8782 -52.3602 -232.89 -52.3602 742.873 GPRESSURE: 38915500 89.3199 127.177 -218.302 53.3048 119.778 -25.8037 -117.963 -4.82679 542.742 PRESSAVG: 38915500 29.9614 32.0487 43.6611 32.0487 -26.9308 -18.2414 43.6611 -18.2414 38.5834 GPRESSAVG: 38915500 29.8926 31.6312 43.2523 32.0046 -28.2326 -19.4662 43.5134 -18.9854 38.7393 TIMING: 38915500 CPU: 2133.56, 0.00978032/step Wall: 2133.56, 0.00978032/step, 30.1139 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38915500 1869.4992 10361.5689 6883.5690 102.7006 -81426.1169 692.3974 0.0000 0.0000 24424.8286 -37091.5531 310.3939 -61516.3817 -36914.8704 310.3995 240.8187 250.6133 349081.9296 13.8713 13.4664 PRESSURE: 38916000 -38.4757 -272.191 98.0218 -272.191 366.331 -66.6318 98.0218 -66.6318 368.804 GPRESSURE: 38916000 161.853 -219.601 52.8864 -212.27 329.949 -24.3322 -52.2474 -126.613 348.666 PRESSAVG: 38916000 24.6323 -26.71 -10.434 -26.71 -28.8935 -3.5685 -10.434 -3.5685 -4.7622 GPRESSAVG: 38916000 23.8107 -27.804 -9.56302 -26.7296 -28.8404 -6.51114 -10.1658 -1.04861 -6.33404 TIMING: 38916000 CPU: 2138.46, 0.00980266/step Wall: 2138.46, 0.00980266/step, 30.1813 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38916000 1903.7114 10444.1980 6911.1317 85.8832 -81607.3776 824.3330 0.0000 0.0000 24373.5567 -37064.5636 309.7423 -61438.1203 -36890.8879 311.6054 232.2196 280.1560 349411.7736 -3.0078 -3.7879 LDB: ============= START OF LOAD BALANCING ============== 2141.64 LDB: ============== END OF LOAD BALANCING =============== 2141.64 LDB: =============== DONE WITH MIGRATION ================ 2141.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2142.03 LDB: Largest compute 116 load 0.041663 is 12.6% of average load 0.330878 LDB: Average compute 0.012468 is 3.8% of average load 0.330878 LDB: TIME 2142.04 LOAD: AVG 0.330878 MAX 0.357615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2142.04 LOAD: AVG 0.330878 MAX 0.357615 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2142.04 LOAD: AVG 0.330878 MAX 0.350513 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2142.04 LDB: =============== DONE WITH MIGRATION ================ 2142.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 38916500 -17.6032 -129.281 349.59 -129.281 467.843 154.947 349.59 154.947 -873.998 GPRESSURE: 38916500 124.632 60.6961 294.449 -123.191 251.151 -3.57565 254.986 129.462 -669.798 PRESSAVG: 38916500 65.2861 -61.119 19.8589 -61.119 -27.0841 3.47804 19.8589 3.47804 -20.9677 GPRESSAVG: 38916500 67.5934 -60.3818 19.6116 -59.1894 -27.2361 5.09606 20.4886 1.36734 -19.9015 TIMING: 38916500 CPU: 2143.39, 0.00985122/step Wall: 2143.39, 0.00985122/step, 30.3294 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38916500 1898.6445 10524.0098 6949.1230 84.8360 -81610.3710 767.0028 0.0000 0.0000 24517.5337 -36869.2211 311.5720 -61386.7548 -36697.7161 310.8029 -141.2528 -98.0050 350946.2734 5.7448 6.8186 PRESSURE: 38917000 -49.0503 172.496 451.758 172.496 -90.2466 1.50623 451.758 1.50623 494.351 GPRESSURE: 38917000 201.309 -11.0376 316.411 80.6385 -193.575 28.7128 425.087 148.014 464.588 PRESSAVG: 38917000 26.8885 -30.6837 22.5293 -30.6837 -72.2971 -10.5499 22.5293 -10.5499 40.3396 GPRESSAVG: 38917000 25.8688 -27.1081 23.6901 -31.647 -70.0965 -10.5941 20.9264 -9.0128 40.165 TIMING: 38917000 CPU: 2148.28, 0.00978183/step Wall: 2148.28, 0.00978183/step, 30.1145 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38917000 1864.0420 10372.7508 6898.9833 81.8923 -81142.7457 449.4496 0.0000 0.0000 24564.0681 -36911.5596 312.1634 -61475.6277 -36730.7291 310.8696 118.3514 157.4404 350689.8488 -1.6897 -1.3542 PRESSURE: 38917500 285.861 116.819 272.172 116.819 -252.857 -74.2638 272.172 -74.2638 39.264 GPRESSURE: 38917500 307.533 84.1774 207.313 44.922 -252.84 -46.1653 99.2002 -95.9744 71.0853 PRESSAVG: 38917500 11.748 -44.0528 -45.7677 -44.0528 -15.772 3.69849 -45.7677 3.69849 -0.953999 GPRESSAVG: 38917500 13.158 -44.681 -43.845 -41.923 -18.2737 5.83457 -45.2496 4.39886 -2.12676 TIMING: 38917500 CPU: 2153.22, 0.00987445/step Wall: 2153.22, 0.00987445/step, 30.3982 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38917500 1909.2962 10367.2190 6922.7695 84.6294 -81292.9407 584.0418 0.0000 0.0000 24476.3105 -36948.6744 311.0481 -61424.9849 -36775.7729 311.3091 24.0894 41.9261 351742.9441 -1.6593 -2.4142 LDB: ============= START OF LOAD BALANCING ============== 2157.38 LDB: ============== END OF LOAD BALANCING =============== 2157.38 LDB: =============== DONE WITH MIGRATION ================ 2157.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2157.78 LDB: Largest compute 298 load 0.041580 is 12.6% of average load 0.329433 LDB: Average compute 0.012446 is 3.8% of average load 0.329433 LDB: TIME 2157.78 LOAD: AVG 0.329433 MAX 0.365361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2157.78 LOAD: AVG 0.329433 MAX 0.365361 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2157.79 LOAD: AVG 0.329433 MAX 0.348996 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2157.79 LDB: =============== DONE WITH MIGRATION ================ 2157.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 38918000 216.159 338.77 -77.6653 338.77 324.106 -98.7721 -77.6653 -98.7721 388.098 GPRESSURE: 38918000 301.221 305.922 -69.0412 151.257 300.231 -204.991 41.1073 -147.22 402.954 PRESSAVG: 38918000 -9.44307 -19.5691 4.90544 -19.5691 12.0823 -7.35682 4.90544 -7.35682 41.9177 GPRESSAVG: 38918000 -7.92489 -18.536 3.29413 -19.7093 12.3308 -8.92832 6.03999 -7.62165 41.5624 TIMING: 38918000 CPU: 2158.16, 0.00989594/step Wall: 2158.16, 0.00989594/step, 30.463 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38918000 1835.9603 10397.3899 6903.5565 89.4235 -81491.1273 731.4847 0.0000 0.0000 24386.6951 -37146.6174 309.9093 -61533.3125 -36963.1386 310.6295 309.4545 334.8019 351434.2181 14.8523 15.3228 PRESSURE: 38918500 41.3494 -8.06621 119.024 -8.06621 493.271 453.364 119.024 453.364 546.378 GPRESSURE: 38918500 194.25 -14.899 35.0928 188.106 473.973 401.727 -34.956 343.549 452.782 PRESSAVG: 38918500 40.0649 -26.5612 30.5421 -26.5612 -33.0933 -32.9559 30.5421 -32.9559 -12.7408 GPRESSAVG: 38918500 41.8316 -24.6233 30.3537 -25.4815 -31.7461 -34.3346 31.0419 -34.8556 -14.0875 TIMING: 38918500 CPU: 2163.08, 0.00983491/step Wall: 2163.08, 0.00983491/step, 30.2738 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38918500 1941.8214 10361.2108 6916.1937 84.4903 -81947.0350 749.8569 0.0000 0.0000 24610.7998 -37282.6622 312.7572 -61893.4620 -37098.5650 309.6611 360.3328 373.6684 348375.0147 -1.9230 -1.3340 PRESSURE: 38919000 227.987 -510.287 391.907 -510.287 554.36 -162.388 391.907 -162.388 -876.533 GPRESSURE: 38919000 136.85 -323.333 378.193 -435.2 602.59 -200.159 420.697 -51.2779 -868.438 PRESSAVG: 38919000 -26.6805 10.7839 -41.3057 10.7839 -7.04209 -15.3393 -41.3057 -15.3393 16.6853 GPRESSAVG: 38919000 -27.1041 8.15294 -41.5509 12.3548 -7.60046 -15.82 -40.5313 -13.6083 15.4885 TIMING: 38919000 CPU: 2167.99, 0.00982332/step Wall: 2167.99, 0.00982332/step, 30.2367 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38919000 1884.8869 10283.6637 6912.4711 91.7180 -81294.4723 544.5205 0.0000 0.0000 24319.5527 -37257.6595 309.0560 -61577.2121 -37075.5978 310.1806 -31.3952 -42.9991 349675.4997 -5.6791 -6.4054 LDB: ============= START OF LOAD BALANCING ============== 2173.13 LDB: ============== END OF LOAD BALANCING =============== 2173.14 LDB: =============== DONE WITH MIGRATION ================ 2173.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2173.52 LDB: Largest compute 364 load 0.042528 is 12.9% of average load 0.328902 LDB: Average compute 0.012411 is 3.8% of average load 0.328902 LDB: TIME 2173.53 LOAD: AVG 0.328902 MAX 0.363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3782.11 MB LDB: TIME 2173.53 LOAD: AVG 0.328902 MAX 0.363 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: TIME 2173.53 LOAD: AVG 0.328902 MAX 0.348245 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3782.11 MB LDB: ============== END OF LOAD BALANCING =============== 2173.53 LDB: =============== DONE WITH MIGRATION ================ 2173.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 38919500 -232.678 165.622 -188.965 165.622 -100.575 -137.756 -188.965 -137.756 -27.5178 GPRESSURE: 38919500 -136.038 236.705 -283.993 -39.2932 -207.094 -130.955 -260.903 -168.13 31.336 PRESSAVG: 38919500 19.413 -28.1037 -17.6138 -28.1037 -15.6071 24.1958 -17.6138 24.1958 -21.7088 GPRESSAVG: 38919500 21.8794 -27.1854 -18.0769 -26.8402 -17.1407 25.033 -17.8623 23.7327 -21.5693 TIMING: 38919500 CPU: 2172.93, 0.00986924/step Wall: 2172.93, 0.00986924/step, 30.3767 hours remaining, 3782.113281 MB of memory in use. ENERGY: 38919500 1870.0964 10432.3328 6936.2065 91.5757 -81483.7783 784.0857 0.0000 0.0000 24345.0089 -37024.4725 309.3795 -61369.4814 -36848.7451 309.5111 -120.2572 -103.9319 352039.4141 -5.9676 -5.6102 WRITING COORDINATES TO DCD FILE AT STEP 38920000 WRITING COORDINATES TO RESTART FILE AT STEP 38920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38920000 -132.435 -647.238 205.153 -647.238 255.237 224.225 205.153 224.225 -265.759 GPRESSURE: 38920000 -135.406 -551.774 98.8838 -626.692 201.16 243.686 399.327 102.733 -104.497 PRESSAVG: 38920000 -45.0475 -45.7767 22.8292 -45.7767 19.9974 -1.9895 22.8292 -1.9895 1.28497 GPRESSAVG: 38920000 -45.2659 -43.9768 22.7548 -47.9032 20.3985 -4.38518 24.1775 -2.0919 -0.279159 TIMING: 38920000 CPU: 2177.87, 0.0098805/step Wall: 2177.87, 0.0098805/step, 30.41 hours remaining, 3788.113281 MB of memory 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 1834.0125 10338.5720 6878.0893 86.7033 -81596.0539 683.7711 0.0000 0.0000 24339.4338 -37435.4719 309.3087 -61774.9057 -37258.4437 309.8191 -47.6520 -12.9144 349674.9375 -7.9217 -8.3822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38920000 WRITING VELOCITIES TO RESTART FILE AT STEP 38920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38920500 -15.1456 -94.0263 -465.148 -94.0263 288.476 302.947 -465.148 302.947 217.87 GPRESSURE: 38920500 164.898 -176.53 -527.989 20.74 194.363 393.097 -403.769 137.609 173.655 PRESSAVG: 38920500 1.8841 -12.0874 -4.84226 -12.0874 -10.9132 32.7891 -4.84226 32.7891 -2.68738 GPRESSAVG: 38920500 1.15044 -12.1211 -4.85974 -13.5226 -8.92229 35.0574 -7.10218 30.7908 -2.46791 TIMING: 38920500 CPU: 2182.8, 0.00987237/step Wall: 2182.8, 0.00987237/step, 30.3836 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38920500 1907.3187 10461.2873 6888.7409 84.6952 -81943.9401 828.4083 0.0000 0.0000 24263.6527 -37509.8371 308.3457 -61773.4897 -37337.1609 309.1909 163.7336 177.6385 348805.2418 -3.9055 -3.4133 LDB: ============= START OF LOAD BALANCING ============== 2188.95 LDB: ============== END OF LOAD BALANCING =============== 2188.95 LDB: =============== DONE WITH MIGRATION ================ 2188.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2189.35 LDB: Largest compute 584 load 0.040810 is 12.3% of average load 0.331477 LDB: Average compute 0.012504 is 3.8% of average load 0.331477 LDB: TIME 2189.35 LOAD: AVG 0.331477 MAX 0.36165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2189.36 LOAD: AVG 0.331477 MAX 0.36165 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2189.36 LOAD: AVG 0.331477 MAX 0.350999 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2189.36 LDB: =============== DONE WITH MIGRATION ================ 2189.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 38921000 39.7262 100.31 181.91 100.31 -263.975 -222.284 181.91 -222.284 -690.662 GPRESSURE: 38921000 98.2277 -29.7657 305.557 149.732 -334.081 -214.659 -15.081 -178.393 -598.533 PRESSAVG: 38921000 54.0721 -45.2772 4.36323 -45.2772 1.47518 4.09627 4.36323 4.09627 5.81218 GPRESSAVG: 38921000 54.5729 -43.1844 6.72347 -45.4975 1.07793 3.4617 3.57074 5.39673 6.06162 TIMING: 38921000 CPU: 2187.77, 0.0099259/step Wall: 2187.77, 0.0099259/step, 30.547 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38921000 1975.4766 10527.8245 6911.2933 86.4792 -81626.4363 596.3188 0.0000 0.0000 24535.9816 -36993.0622 311.8064 -61529.0438 -36817.3602 309.0278 -304.9703 -278.1289 349525.5292 20.4532 20.5708 PRESSURE: 38921500 516.553 -287.77 -53.2859 -287.77 525.885 307.258 -53.2859 307.258 383.936 GPRESSURE: 38921500 524.421 -212.535 -60.7733 -275.053 506.634 340.548 -18.5237 546.184 461.238 PRESSAVG: 38921500 39.663 24.6672 48.3501 24.6672 -20.1798 -11.0723 48.3501 -11.0723 13.6853 GPRESSAVG: 38921500 41.6846 22.8303 45.4621 25.0312 -19.5042 -11.4751 50.9424 -12.1764 11.1851 TIMING: 38921500 CPU: 2192.7, 0.00986678/step Wall: 2192.7, 0.00986678/step, 30.3636 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38921500 1953.8057 10342.5515 6918.6793 97.3980 -81721.3166 858.9648 0.0000 0.0000 24466.2435 -37083.6738 310.9202 -61549.9173 -36903.5828 310.5287 475.4580 497.4312 348406.9304 11.0562 11.1218 PRESSURE: 38922000 875.803 167.779 -119.897 167.779 -108.563 -246.006 -119.897 -246.006 200.421 GPRESSURE: 38922000 704.838 223.035 -156.375 21.6986 -4.92442 -327.377 1.1551 -168.942 270.124 PRESSAVG: 38922000 49.9189 12.3742 -75.3544 12.3742 -93.3285 -5.98894 -75.3544 -5.98894 -10.7746 GPRESSAVG: 38922000 50.1318 13.6493 -74.1984 10.8165 -93.3451 -7.10425 -74.6854 -3.6162 -9.9574 TIMING: 38922000 CPU: 2197.66, 0.00991225/step Wall: 2197.66, 0.00991225/step, 30.5022 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38922000 1856.8210 10459.7008 6944.6435 79.9485 -81767.9914 679.7771 0.0000 0.0000 24469.7669 -37277.3336 310.9650 -61747.1005 -37091.9167 310.0500 322.5537 323.3458 348092.1957 -18.0614 -17.7236 PRESSURE: 38922500 -108.114 -91.6378 52.4992 -91.6378 -272.422 -48.5153 52.4992 -48.5153 -318.54 GPRESSURE: 38922500 -277.512 -21.4857 108.312 89.3052 -101.598 -124.59 41.8016 -27.4789 -235.074 PRESSAVG: 38922500 89.3935 -11.9262 8.83702 -11.9262 -73.4197 -63.9387 8.83702 -63.9387 10.6055 GPRESSAVG: 38922500 88.8651 -11.8762 9.5204 -12.7715 -72.6546 -64.7905 9.51918 -64.8658 11.9649 TIMING: 38922500 CPU: 2202.61, 0.00990443/step Wall: 2202.61, 0.00990443/step, 30.4768 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38922500 1920.1653 10314.4410 6843.2719 87.4218 -81347.3609 482.3430 0.0000 0.0000 24377.4917 -37322.2262 309.7923 -61699.7179 -37149.1808 310.3619 -233.0254 -204.7280 348529.2126 8.8597 9.3918 LDB: ============= START OF LOAD BALANCING ============== 2204.8 LDB: ============== END OF LOAD BALANCING =============== 2204.8 LDB: =============== DONE WITH MIGRATION ================ 2204.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2205.19 LDB: Largest compute 2570 load 0.041733 is 12.7% of average load 0.329884 LDB: Average compute 0.012498 is 3.8% of average load 0.329884 LDB: TIME 2205.2 LOAD: AVG 0.329884 MAX 0.358898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2205.2 LOAD: AVG 0.329884 MAX 0.358898 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2205.2 LOAD: AVG 0.329884 MAX 0.349406 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2205.2 LDB: =============== DONE WITH MIGRATION ================ 2205.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 38923000 684.275 -495.105 -73.1323 -495.105 209.855 -235.004 -73.1323 -235.004 630.064 GPRESSURE: 38923000 671.521 -256.673 -40.2437 -345.855 373.717 -310.676 -181.108 -205.312 533.242 PRESSAVG: 38923000 22.262 -3.4633 -26.2469 -3.4633 -17.1794 -9.95323 -26.2469 -9.95323 10.8319 GPRESSAVG: 38923000 21.8469 -1.43078 -24.1421 -1.03912 -17.7097 -9.71896 -26.9076 -9.69048 9.71991 TIMING: 38923000 CPU: 2207.58, 0.00993408/step Wall: 2207.58, 0.00993409/step, 30.5666 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38923000 1910.3028 10441.0165 6894.1238 92.8721 -81380.3281 490.8543 0.0000 0.0000 24310.4839 -37240.6748 308.9408 -61551.1586 -37066.4505 309.7886 508.0646 526.1601 347828.4403 5.3049 4.6190 PRESSURE: 38923500 -290.155 91.7523 297.147 91.7523 -328.967 -470.207 297.147 -470.207 -158.682 GPRESSURE: 38923500 -296.951 -29.1958 233.632 114.433 -334.85 -309.11 280.514 -339.009 -110.136 PRESSAVG: 38923500 30.559 16.0039 -35.666 16.0039 1.72023 -27.654 -35.666 -27.654 -16.9568 GPRESSAVG: 38923500 31.3776 13.5004 -35.5792 17.0559 0.017794 -28.3425 -34.6825 -27.0569 -16.4688 TIMING: 38923500 CPU: 2212.56, 0.00996548/step Wall: 2212.56, 0.00996548/step, 30.6619 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38923500 1909.1621 10457.0852 6915.5482 86.5551 -81102.9962 159.7529 0.0000 0.0000 24329.6603 -37245.2325 309.1845 -61574.8928 -37065.8467 309.7478 -259.2678 -247.3126 349359.7896 5.1075 4.9755 PRESSURE: 38924000 -2.51981 -308.778 -230.689 -308.778 362.218 -34.5282 -230.689 -34.5282 326.021 GPRESSURE: 38924000 59.3653 -309.215 -113.877 -204.635 393.253 -80.908 -144.639 65.773 329.134 PRESSAVG: 38924000 -2.01006 -11.0965 48.3545 -11.0965 -16.3636 -62.6708 48.3545 -62.6708 17.0373 GPRESSAVG: 38924000 -2.19065 -10.5254 49.7032 -11.9027 -16.6685 -62.7067 49.0857 -62.5037 15.1265 TIMING: 38924000 CPU: 2217.53, 0.00993641/step Wall: 2217.53, 0.00993641/step, 30.571 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38924000 1867.9519 10419.5149 6897.9252 87.9368 -81214.6821 607.4155 0.0000 0.0000 24463.0047 -36870.9331 310.8790 -61333.9378 -36686.8775 310.2399 228.5732 260.5842 350442.4266 -0.4455 -1.2442 LDB: ============= START OF LOAD BALANCING ============== 2220.7 LDB: ============== END OF LOAD BALANCING =============== 2220.7 LDB: =============== DONE WITH MIGRATION ================ 2220.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2221.1 LDB: Largest compute 77 load 0.044090 is 13.3% of average load 0.330569 LDB: Average compute 0.012442 is 3.8% of average load 0.330569 LDB: TIME 2221.11 LOAD: AVG 0.330569 MAX 0.36134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2221.11 LOAD: AVG 0.330569 MAX 0.36134 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2221.11 LOAD: AVG 0.330569 MAX 0.350226 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2221.12 LDB: =============== DONE WITH MIGRATION ================ 2221.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 38924500 79.9197 83.4972 -8.64623 83.4972 37.4779 -30.8686 -8.64623 -30.8686 -15.7523 GPRESSURE: 38924500 89.1424 77.1557 101.227 0.16062 85.2166 61.7826 -18.441 -173.808 -104.078 PRESSAVG: 38924500 -11.3885 -10.8421 22.5387 -10.8421 69.3712 -32.905 22.5387 -32.905 12.5305 GPRESSAVG: 38924500 -12.153 -13.3247 22.6873 -12.3115 70.2726 -33.2837 23.2284 -32.2624 13.4618 TIMING: 38924500 CPU: 2222.48, 0.00990136/step Wall: 2222.48, 0.00990136/step, 30.4618 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38924500 1935.0253 10358.2016 6902.4149 96.1610 -81285.8153 587.4961 0.0000 0.0000 24607.3397 -36799.1766 312.7133 -61406.5164 -36615.9094 311.3054 33.8818 23.4269 349578.6266 23.5044 23.8605 PRESSURE: 38925000 -238.039 -234.371 118.726 -234.371 -239.783 317.738 118.726 317.738 -177.92 GPRESSURE: 38925000 -313.453 -56.9455 73.1231 -51.1132 -239.75 301.601 10.3862 144.149 -72.6606 PRESSAVG: 38925000 23.2444 30.0658 28.9346 30.0658 -20.387 -13.334 28.9346 -13.334 15.103 GPRESSAVG: 38925000 24.1437 29.5856 30.2556 29.9205 -22.1863 -13.1283 29.2602 -12.284 14.8506 TIMING: 38925000 CPU: 2227.4, 0.0098443/step Wall: 2227.4, 0.0098443/step, 30.2849 hours remaining, 3788.113281 MB of memory 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 1897.1503 10384.4270 6948.6318 115.9772 -81007.1132 440.8942 0.0000 0.0000 24488.7451 -36731.2875 311.2062 -61220.0327 -36561.1417 311.8432 -218.5806 -208.6215 350604.4666 5.9868 5.6027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38925000 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: 38925500 -680.597 -97.7973 -32.6579 -97.7973 -536.126 -358.878 -32.6579 -358.878 -23.9047 GPRESSURE: 38925500 -375.746 -209.115 93.6532 28.6727 -692.646 -161.836 52.162 -396.006 -83.4049 PRESSAVG: 38925500 18.266 10.038 -38.6222 10.038 -23.3182 -48.6381 -38.6222 -48.6381 -10.94 GPRESSAVG: 38925500 16.8426 11.3263 -38.9796 9.04569 -23.3618 -48.7373 -36.576 -49.7147 -8.95106 TIMING: 38925500 CPU: 2232.36, 0.00991953/step Wall: 2232.36, 0.00991953/step, 30.515 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38925500 1864.3508 10415.3489 6880.9274 92.2126 -81485.5658 457.7858 0.0000 0.0000 24530.5735 -37244.3668 311.7377 -61774.9403 -37065.6644 311.0784 -413.5426 -383.9324 350405.4101 -5.3307 -5.1567 LDB: ============= START OF LOAD BALANCING ============== 2236.52 LDB: ============== END OF LOAD BALANCING =============== 2236.52 LDB: =============== DONE WITH MIGRATION ================ 2236.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2236.92 LDB: Largest compute 2463 load 0.049262 is 14.8% of average load 0.332774 LDB: Average compute 0.012481 is 3.8% of average load 0.332774 LDB: TIME 2236.92 LOAD: AVG 0.332774 MAX 0.370128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2236.92 LOAD: AVG 0.332774 MAX 0.370128 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2236.93 LOAD: AVG 0.332774 MAX 0.352276 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2236.93 LDB: =============== DONE WITH MIGRATION ================ 2236.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 38926000 -189.215 -58.9539 -123.347 -58.9539 492.956 50.5167 -123.347 50.5167 -504.761 GPRESSURE: 38926000 -61.3403 197.124 -219.585 -54.1784 411.785 198.587 1.19413 1.13716 -437.308 PRESSAVG: 38926000 -12.438 -37.0096 -25.717 -37.0096 13.0939 -71.0988 -25.717 -71.0988 20.7509 GPRESSAVG: 38926000 -12.0112 -37.0924 -26.2486 -35.7607 12.9106 -72.103 -25.7314 -70.0925 18.8523 TIMING: 38926000 CPU: 2237.31, 0.00989221/step Wall: 2237.31, 0.00989221/step, 30.4295 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38926000 1864.5626 10370.1177 6914.7099 91.6731 -81698.8741 582.1201 0.0000 0.0000 24494.3813 -37381.3095 311.2778 -61875.6907 -37208.8808 308.8836 -67.0066 -28.9543 348568.1350 7.1356 6.5839 PRESSURE: 38926500 542.188 -95.7373 -173.079 -95.7373 -248.641 -509.933 -173.079 -509.933 589.123 GPRESSURE: 38926500 314.112 -58.057 -101.227 -171.66 -184.604 -349.198 -258.652 -381.823 742.303 PRESSAVG: 38926500 -57.7006 -90.5279 32.8409 -90.5279 20.1255 -37.3797 32.8409 -37.3797 14.4008 GPRESSAVG: 38926500 -58.002 -91.7763 33.488 -89.1869 17.2339 -36.475 32.4873 -37.5725 15.1782 TIMING: 38926500 CPU: 2242.25, 0.00988618/step Wall: 2242.25, 0.00988618/step, 30.4096 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38926500 1856.3457 10472.0546 6922.7820 96.9714 -81684.3366 711.0337 0.0000 0.0000 24401.5781 -37223.5711 310.0984 -61625.1492 -37040.8238 310.1891 294.2235 290.6036 349887.2176 -7.7248 -8.5299 PRESSURE: 38927000 311.794 93.7866 -263.617 93.7866 64.7888 537.647 -263.617 537.647 245.901 GPRESSURE: 38927000 332.944 115.125 -275.127 151.934 137.876 559.48 -114.056 460.715 155.389 PRESSAVG: 38927000 8.83755 -6.006 -4.8831 -6.006 -10.6801 -45.9329 -4.8831 -45.9329 24.2401 GPRESSAVG: 38927000 7.84151 -3.10894 -5.74693 -5.17324 -9.22436 -46.5447 -4.41373 -47.1338 24.2793 TIMING: 38927000 CPU: 2247.2, 0.00989241/step Wall: 2247.2, 0.00989241/step, 30.4274 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38927000 1852.4498 10474.0249 6891.8613 89.4000 -81526.6546 770.1831 0.0000 0.0000 24269.1117 -37179.6240 308.4150 -61448.7357 -37008.7048 309.9982 207.4946 208.7363 350876.7342 7.4659 7.6322 LDB: ============= START OF LOAD BALANCING ============== 2252.36 LDB: ============== END OF LOAD BALANCING =============== 2252.36 LDB: =============== DONE WITH MIGRATION ================ 2252.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2252.76 LDB: Largest compute 77 load 0.042850 is 12.9% of average load 0.331757 LDB: Average compute 0.012469 is 3.8% of average load 0.331757 LDB: TIME 2252.76 LOAD: AVG 0.331757 MAX 0.357192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2252.76 LOAD: AVG 0.331757 MAX 0.357192 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2252.76 LOAD: AVG 0.331757 MAX 0.351428 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2252.77 LDB: =============== DONE WITH MIGRATION ================ 2252.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 38927500 -301.973 -75.2884 272.864 -75.2884 58.8276 171.743 272.864 171.743 -80.9547 GPRESSURE: 38927500 -274.34 127.025 165.571 -121.549 -49.7147 235.305 96.4614 281.14 -10.9016 PRESSAVG: 38927500 50.8951 -46.6024 -6.01915 -46.6024 -101.892 -17.1357 -6.01915 -17.1357 26.7223 GPRESSAVG: 38927500 50.3505 -45.7228 -5.62595 -45.4735 -101.553 -18.5397 -7.058 -14.4483 27.3507 TIMING: 38927500 CPU: 2252.14, 0.00989641/step Wall: 2252.14, 0.00989641/step, 30.4383 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38927500 1916.3149 10358.0780 6944.6215 96.7126 -81125.1009 546.9226 0.0000 0.0000 24463.9933 -36798.4578 310.8916 -61262.4512 -36626.9309 310.5859 -108.0334 -111.6520 351167.0907 -8.0915 -7.9508 PRESSURE: 38928000 211.857 -255.448 -45.0841 -255.448 335.161 -115.054 -45.0841 -115.054 569.487 GPRESSURE: 38928000 199.167 -371.879 -92.4362 -202.011 345.597 -80.0757 -313.11 -166.815 602.185 PRESSAVG: 38928000 4.04029 -53.3475 8.13611 -53.3475 -37.3515 -61.2262 8.13611 -61.2262 38.0823 GPRESSAVG: 38928000 4.74898 -52.6934 9.33974 -53.7393 -38.5679 -59.3806 8.93561 -60.3364 39.543 TIMING: 38928000 CPU: 2257.07, 0.00985012/step Wall: 2257.07, 0.00985012/step, 30.2946 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38928000 1908.7771 10501.6901 6896.7420 90.0169 -81692.2457 791.6792 0.0000 0.0000 24269.6836 -37233.6567 308.4223 -61503.3403 -37056.9334 310.5831 372.1681 382.3162 349424.8781 1.5903 1.9080 PRESSURE: 38928500 447.922 -396.657 -208.727 -396.657 -350.573 427.132 -208.727 427.132 -278.92 GPRESSURE: 38928500 424.231 -191.542 -9.18721 -320.094 -229.964 481.585 -222.305 236.974 -276.473 PRESSAVG: 38928500 7.56576 -39.7596 -22.0771 -39.7596 -16.5543 50.7065 -22.0771 50.7065 35.3164 GPRESSAVG: 38928500 6.89503 -37.3437 -23.1391 -41.3522 -14.1772 51.453 -21.6467 49.102 33.5866 TIMING: 38928500 CPU: 2261.99, 0.00985196/step Wall: 2261.99, 0.00985196/step, 30.2989 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38928500 1892.8829 10401.7498 6860.3600 76.7693 -81872.5789 730.7989 0.0000 0.0000 24545.8710 -37364.1472 311.9321 -61910.0181 -37186.8623 309.7627 -60.5238 -27.4020 349252.8777 8.7759 8.7681 LDB: ============= START OF LOAD BALANCING ============== 2268.11 LDB: ============== END OF LOAD BALANCING =============== 2268.11 LDB: =============== DONE WITH MIGRATION ================ 2268.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2268.52 LDB: Largest compute 518 load 0.040963 is 12.3% of average load 0.333993 LDB: Average compute 0.012516 is 3.7% of average load 0.333993 LDB: TIME 2268.52 LOAD: AVG 0.333993 MAX 0.371282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2268.52 LOAD: AVG 0.333993 MAX 0.371282 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2268.52 LOAD: AVG 0.333993 MAX 0.353202 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2268.53 LDB: =============== DONE WITH MIGRATION ================ 2268.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 38929000 -40.9529 -138.453 -35.5272 -138.453 -319.533 200.657 -35.5272 200.657 -461.437 GPRESSURE: 38929000 -74.5885 -226.942 51.482 -18.7167 -278.685 145.658 -92.4286 232.785 -381.279 PRESSAVG: 38929000 -3.33609 -25.2847 -35.2835 -25.2847 -2.53685 -58.99 -35.2835 -58.99 5.07634 GPRESSAVG: 38929000 -4.24835 -26.4845 -35.4339 -24.8045 -2.94201 -58.0525 -34.8045 -59.6511 6.67329 TIMING: 38929000 CPU: 2266.93, 0.00986918/step Wall: 2266.93, 0.00986918/step, 30.3505 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38929000 1876.0313 10461.0442 6845.9056 88.3103 -81514.6364 620.3095 0.0000 0.0000 24428.7756 -37194.2599 310.4441 -61623.0355 -37017.9598 309.3587 -273.9741 -244.8509 349620.5810 -0.2655 -0.1724 PRESSURE: 38929500 -55.4048 -149.526 -62.4076 -149.526 -547.65 -239.621 -62.4076 -239.621 173.092 GPRESSURE: 38929500 -261.567 -145.147 32.7923 -106.24 -408.885 -327.863 -285.506 -172.533 208.981 PRESSAVG: 38929500 48.4557 7.29156 6.07421 7.29156 21.315 -45.8876 6.07421 -45.8876 -15.3354 GPRESSAVG: 38929500 48.6161 9.71382 4.81986 6.37854 21.4562 -45.586 4.58755 -46.4418 -14.5814 TIMING: 38929500 CPU: 2271.87, 0.0098847/step Wall: 2271.87, 0.0098847/step, 30.3968 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38929500 1872.2286 10411.4625 6846.8142 89.1861 -81716.9826 509.8148 0.0000 0.0000 24330.2448 -37657.2315 309.1919 -61987.4763 -37473.8025 308.5303 -143.3209 -153.8235 348896.3172 18.1451 18.4969 WRITING COORDINATES TO DCD FILE AT STEP 38930000 WRITING COORDINATES TO RESTART FILE AT STEP 38930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 38930000 111.796 -287.357 -315.217 -287.357 208.67 103.018 -315.217 103.018 763.04 GPRESSURE: 38930000 13.276 -198.288 -453.767 -249.429 372.014 199.149 -291.961 48.3925 718.014 PRESSAVG: 38930000 -12.0416 -38.7393 -54.3533 -38.7393 -9.0164 48.5996 -54.3533 48.5996 -10.8649 GPRESSAVG: 38930000 -13.0934 -38.1551 -54.5107 -38.8761 -9.37296 47.1857 -54.7097 47.8561 -12.5355 TIMING: 38930000 CPU: 2276.78, 0.00982169/step Wall: 2276.78, 0.00982169/step, 30.2017 hours remaining, 3788.113281 MB of memory 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 1946.2838 10428.8910 6880.8080 83.3437 -81689.8327 596.9478 0.0000 0.0000 24421.5348 -37332.0237 310.3520 -61753.5585 -37158.8548 308.5078 361.1688 367.7678 348512.5107 -10.6410 -11.6673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38930000 WRITING VELOCITIES TO RESTART FILE AT STEP 38930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38930500 83.735 3.95149 -71.0303 3.95149 20.3143 -136.194 -71.0303 -136.194 -626.208 GPRESSURE: 38930500 -17.147 60.3181 -281.912 122.539 60.5268 -74.7721 126.351 -67.9014 -521.108 PRESSAVG: 38930500 26.6181 8.55246 4.93747 8.55246 23.2112 6.54515 4.93747 6.54515 -11.9375 GPRESSAVG: 38930500 25.4764 9.08506 5.33217 9.04669 23.4989 6.9406 4.05571 5.46343 -11.8911 TIMING: 38930500 CPU: 2281.86, 0.0101454/step Wall: 2281.86, 0.0101454/step, 31.1958 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38930500 1898.1092 10435.3792 6869.0168 73.1362 -81365.3484 419.1406 0.0000 0.0000 24396.0418 -37274.5247 310.0281 -61670.5665 -37093.3381 309.9553 -174.0529 -159.2426 349538.3418 12.6306 12.3614 LDB: ============= START OF LOAD BALANCING ============== 2284.04 LDB: ============== END OF LOAD BALANCING =============== 2284.04 LDB: =============== DONE WITH MIGRATION ================ 2284.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2284.44 LDB: Largest compute 77 load 0.042562 is 12.9% of average load 0.330502 LDB: Average compute 0.012462 is 3.8% of average load 0.330502 LDB: TIME 2284.44 LOAD: AVG 0.330502 MAX 0.359516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2284.44 LOAD: AVG 0.330502 MAX 0.359516 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2284.44 LOAD: AVG 0.330502 MAX 0.34949 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2284.45 LDB: =============== DONE WITH MIGRATION ================ 2284.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 38931000 -342.858 -229.66 119.115 -229.66 344.524 9.12966 119.115 9.12966 -285.409 GPRESSURE: 38931000 -106.824 -196.047 127.413 115.049 255.008 113.47 9.14802 151.412 -360.979 PRESSAVG: 38931000 -58.9225 -50.9235 1.41534 -50.9235 42.6385 -18.4267 1.41534 -18.4267 -17.3379 GPRESSAVG: 38931000 -57.4138 -53.4582 -0.211307 -51.6363 42.238 -18.2052 2.05478 -18.439 -18.7529 TIMING: 38931000 CPU: 2286.75, 0.00978711/step Wall: 2286.75, 0.00978711/step, 30.0927 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38931000 1970.2391 10487.6826 6916.8280 96.7050 -81661.4505 856.4468 0.0000 0.0000 24470.9919 -36862.5570 310.9806 -61333.5490 -36686.6175 309.8094 -94.5812 -70.9318 350036.0493 -11.2073 -11.3096 PRESSURE: 38931500 228.387 -208.061 127.537 -208.061 -169.567 81.0836 127.537 81.0836 -598.191 GPRESSURE: 38931500 187.422 -85.8787 315.879 -359.426 -109.388 142.796 124.727 100.559 -557.698 PRESSAVG: 38931500 35.8762 -47.1966 -52.3127 -47.1966 -42.263 -43.0787 -52.3127 -43.0787 -21.8264 GPRESSAVG: 38931500 34.1752 -46.7778 -51.3817 -48.1284 -41.6646 -42.5122 -50.5526 -41.6604 -20.8529 TIMING: 38931500 CPU: 2291.67, 0.0098329/step Wall: 2291.67, 0.0098329/step, 30.2321 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38931500 1889.1606 10443.7077 6950.6430 91.7424 -81464.6112 707.1865 0.0000 0.0000 24460.5418 -36921.6292 310.8477 -61382.1710 -36743.1349 311.4514 -179.7904 -159.8877 351207.4533 -9.4044 -9.4474 PRESSURE: 38932000 -36.2656 215.986 -22.3011 215.986 -116.492 -173.123 -22.3011 -173.123 -75.3785 GPRESSURE: 38932000 -15.4365 106.483 -5.96817 91.8607 -146.201 -233.311 -14.9721 -60.5168 22.0774 PRESSAVG: 38932000 5.51189 -2.46131 -7.26189 -2.46131 7.22288 -19.7261 -7.26189 -19.7261 -16.8848 GPRESSAVG: 38932000 6.4859 -4.69908 -7.10403 -0.966121 4.75138 -22.5543 -9.0413 -20.9092 -17.4056 TIMING: 38932000 CPU: 2296.6, 0.00986954/step Wall: 2296.6, 0.00986954/step, 30.3434 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38932000 1988.6171 10395.6389 6975.3603 91.2967 -81562.0320 863.7703 0.0000 0.0000 24367.6297 -36879.7191 309.6670 -61247.3487 -36715.5595 310.8809 -76.0454 -46.5202 350102.0149 -1.3833 -2.0561 LDB: ============= START OF LOAD BALANCING ============== 2299.78 LDB: ============== END OF LOAD BALANCING =============== 2299.78 LDB: =============== DONE WITH MIGRATION ================ 2299.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2300.18 LDB: Largest compute 2658 load 0.040245 is 12.2% of average load 0.329127 LDB: Average compute 0.012451 is 3.8% of average load 0.329127 LDB: TIME 2300.18 LOAD: AVG 0.329127 MAX 0.359837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2300.19 LOAD: AVG 0.329127 MAX 0.359837 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2300.19 LOAD: AVG 0.329127 MAX 0.347542 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2300.19 LDB: =============== DONE WITH MIGRATION ================ 2300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 38932500 -141.159 -80.01 -56.9108 -80.01 -259.147 -73.2973 -56.9108 -73.2973 49.2092 GPRESSURE: 38932500 -74.2116 -141.088 -174.143 -91.9603 -334.681 -91.9524 -104.695 -2.04059 63.1611 PRESSAVG: 38932500 -19.2011 -36.8651 -26.8267 -36.8651 -3.50542 -42.1892 -26.8267 -42.1892 41.1107 GPRESSAVG: 38932500 -20.6238 -35.2222 -28.2801 -41.8711 -3.99607 -40.0427 -26.2162 -44.6182 41.6112 TIMING: 38932500 CPU: 2301.54, 0.00987034/step Wall: 2301.54, 0.00987034/step, 30.3444 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38932500 1903.7962 10317.6834 6942.3005 90.8533 -81559.6219 706.8576 0.0000 0.0000 24677.5285 -36920.6025 313.6052 -61598.1310 -36736.3019 311.5935 -117.0322 -115.2439 351340.7231 6.1347 5.6638 PRESSURE: 38933000 -130.172 28.0305 -280.412 28.0305 87.3552 159.211 -280.412 159.211 438.744 GPRESSURE: 38933000 -96.0401 70.2003 50.8226 179.997 44.3618 189.902 -171.348 134.294 470.216 PRESSAVG: 38933000 17.1921 -25.8051 -58.5698 -25.8051 -12.778 -22.9678 -58.5698 -22.9678 9.32619 GPRESSAVG: 38933000 16.6129 -26.5108 -57.7069 -24.94 -12.9003 -24.1938 -58.5958 -19.3397 7.8872 TIMING: 38933000 CPU: 2306.49, 0.00990545/step Wall: 2306.49, 0.00990545/step, 30.451 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38933000 1951.9987 10458.7962 6923.4572 93.7454 -81507.9433 701.6570 0.0000 0.0000 24365.8557 -37012.4330 309.6445 -61378.2887 -36825.2273 310.6885 131.9758 139.5125 351466.1170 4.5801 3.8666 PRESSURE: 38933500 112.188 -209.205 113.763 -209.205 -236.055 60.4746 113.763 60.4746 185.012 GPRESSURE: 38933500 86.6265 -119.764 76.5794 -177.171 -172.735 35.9996 301.367 18.8677 220.974 PRESSAVG: 38933500 9.20037 -14.2842 -5.95184 -14.2842 0.702108 -43.5424 -5.95184 -43.5424 18.7121 GPRESSAVG: 38933500 9.64464 -15.6716 -6.3753 -12.7939 1.64242 -43.9766 -5.6929 -44.4127 20.3488 TIMING: 38933500 CPU: 2311.43, 0.00988656/step Wall: 2311.43, 0.00988656/step, 30.3916 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38933500 1893.8409 10522.0080 6910.7140 83.3504 -81833.1306 800.1413 0.0000 0.0000 24409.6073 -37213.4688 310.2005 -61623.0761 -37036.4466 309.8480 20.3819 44.9551 351414.5363 9.5382 10.5453 LDB: ============= START OF LOAD BALANCING ============== 2315.61 LDB: ============== END OF LOAD BALANCING =============== 2315.61 LDB: =============== DONE WITH MIGRATION ================ 2315.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2316.01 LDB: Largest compute 2463 load 0.043640 is 13.2% of average load 0.330182 LDB: Average compute 0.012429 is 3.8% of average load 0.330182 LDB: TIME 2316.01 LOAD: AVG 0.330182 MAX 0.361729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2316.01 LOAD: AVG 0.330182 MAX 0.361729 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2316.02 LOAD: AVG 0.330182 MAX 0.349457 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2316.02 LDB: =============== DONE WITH MIGRATION ================ 2316.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 38934000 -25.2932 136.938 18.6412 136.938 517.252 51.6891 18.6412 51.6891 327.022 GPRESSURE: 38934000 47.8434 -100.983 116.624 142.777 582.753 152.803 -70.0872 138.693 321.94 PRESSAVG: 38934000 -21.1065 -10.5716 32.4898 -10.5716 -46.8668 -18.113 32.4898 -18.113 -5.9776 GPRESSAVG: 38934000 -18.105 -9.37248 31.9518 -11.4882 -45.7482 -19.6404 33.4301 -16.9628 -7.25044 TIMING: 38934000 CPU: 2316.4, 0.00993921/step Wall: 2316.4, 0.00993921/step, 30.552 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38934000 1970.4408 10467.2658 6936.5447 89.3311 -81722.9609 939.6611 0.0000 0.0000 24227.5367 -37092.1807 307.8867 -61319.7173 -36918.6183 309.1024 272.9936 317.5123 351993.5435 -24.6503 -23.7012 PRESSURE: 38934500 549.779 396.91 36.8677 396.91 36.276 -20.8038 36.8677 -20.8038 30.8886 GPRESSURE: 38934500 491.469 441.457 110.354 502.619 -36.9833 -97.6859 39.8265 -47.5078 166.584 PRESSAVG: 38934500 -38.2275 6.02073 -14.6895 6.02073 6.27193 -29.0128 -14.6895 -29.0128 -0.139037 GPRESSAVG: 38934500 -39.3537 7.68699 -12.6804 6.19492 6.30056 -28.5035 -17.3701 -30.176 1.52186 TIMING: 38934500 CPU: 2321.32, 0.00984033/step Wall: 2321.32, 0.00984033/step, 30.2467 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38934500 1877.2780 10447.2463 6980.5994 99.6455 -81856.6116 816.8341 0.0000 0.0000 24445.7590 -37189.2492 310.6599 -61635.0082 -37021.1412 310.8269 205.6477 207.0235 350805.0577 -10.6982 -10.5104 PRESSURE: 38935000 342.63 -96.4503 -374.346 -96.4503 -391.675 -12.4721 -374.346 -12.4721 -130.466 GPRESSURE: 38935000 206.945 -337.865 -261.557 -45.4828 -177.494 -28.5268 -246.871 103.644 -178.559 PRESSAVG: 38935000 -45.7077 -0.272149 21.9367 -0.27215 24.7059 48.1441 21.9367 48.1441 -4.34787 GPRESSAVG: 38935000 -45.049 -1.64235 20.6582 0.0291863 23.8649 47.8524 22.6473 49.452 -4.76688 TIMING: 38935000 CPU: 2326.26, 0.00988653/step Wall: 2326.26, 0.00988653/step, 30.3873 hours remaining, 3788.113281 MB of memory 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 1916.6382 10482.6129 6924.2147 86.2440 -81708.7600 713.9079 0.0000 0.0000 24071.3619 -37513.7804 305.9020 -61585.1423 -37335.9004 308.7791 -59.8372 -49.7030 351207.5439 -8.4499 -8.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38935000 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 LDB: ============= START OF LOAD BALANCING ============== 2331.43 LDB: ============== END OF LOAD BALANCING =============== 2331.43 LDB: =============== DONE WITH MIGRATION ================ 2331.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2331.83 LDB: Largest compute 2657 load 0.040768 is 12.4% of average load 0.329695 LDB: Average compute 0.012430 is 3.8% of average load 0.329695 LDB: TIME 2331.84 LOAD: AVG 0.329695 MAX 0.366559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2331.84 LOAD: AVG 0.329695 MAX 0.366559 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2331.84 LOAD: AVG 0.329695 MAX 0.349209 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2331.85 LDB: =============== DONE WITH MIGRATION ================ 2331.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 38935500 -623.843 303.457 58.9304 303.457 -345.351 -29.9797 58.9304 -29.9797 -44.3039 GPRESSURE: 38935500 -516.453 384.702 81.5999 309.887 -145.773 -60.6046 -144.516 -148.269 -183.366 PRESSAVG: 38935500 70.0458 -2.38534 -14.1141 -2.38534 -52.4231 61.2403 -14.1141 61.2403 0.438305 GPRESSAVG: 38935500 69.3278 -4.20262 -12.2952 -1.27613 -50.6038 60.2278 -15.0915 61.4465 0.587317 TIMING: 38935500 CPU: 2331.24, 0.00995305/step Wall: 2331.24, 0.00995305/step, 30.5904 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38935500 1922.7275 10404.1267 6976.1992 99.9019 -81738.3867 693.9033 0.0000 0.0000 24278.2367 -37363.2914 308.5310 -61641.5281 -37191.4337 308.5589 -337.8328 -281.8639 350053.9369 6.0203 6.4371 PRESSURE: 38936000 272.588 -110.454 256.86 -110.454 215.73 88.1613 256.86 88.1613 -116.611 GPRESSURE: 38936000 144.763 -41.7145 151.758 -80.7881 341.219 176.159 427.787 11.3905 -77.1621 PRESSAVG: 38936000 -4.20607 18.9644 -35.1805 18.9644 19.3028 -23.5315 -35.1805 -23.5315 -1.24838 GPRESSAVG: 38936000 -4.39513 19.5313 -33.9006 18.4747 20.884 -23.8711 -33.1477 -24.7781 -1.9877 TIMING: 38936000 CPU: 2336.19, 0.00988831/step Wall: 2336.19, 0.00988831/step, 30.3901 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38936000 1928.7857 10423.5583 6952.7035 94.9690 -81685.2791 811.1323 0.0000 0.0000 24531.8696 -36942.2608 311.7542 -61474.1304 -36747.8153 309.8895 123.9024 136.2734 351031.3501 4.6161 4.8337 PRESSURE: 38936500 -355.06 -86.0092 -118.128 -86.0092 83.2983 -337.417 -118.128 -337.417 -363.561 GPRESSURE: 38936500 -267.966 -147.308 -166.769 -33.8585 76.242 -389.409 -93.5539 -285.902 -380.161 PRESSAVG: 38936500 -15.5968 -12.5325 -43.4127 -12.5325 34.0895 2.47637 -43.4127 2.47637 -38.3435 GPRESSAVG: 38936500 -15.954 -14.0562 -44.2049 -13.5678 32.1507 3.71043 -44.8793 2.61748 -36.3419 TIMING: 38936500 CPU: 2341.14, 0.00990314/step Wall: 2341.14, 0.00990314/step, 30.4343 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38936500 1911.2108 10519.8659 6897.7249 86.3500 -81072.9357 429.8704 0.0000 0.0000 24389.8086 -36838.1051 309.9489 -61227.9137 -36652.6819 311.0242 -211.7740 -190.6280 352015.6408 -6.6169 -6.7150 LDB: ============= START OF LOAD BALANCING ============== 2347.28 LDB: ============== END OF LOAD BALANCING =============== 2347.28 LDB: =============== DONE WITH MIGRATION ================ 2347.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2347.67 LDB: Largest compute 77 load 0.040254 is 12.3% of average load 0.328327 LDB: Average compute 0.012444 is 3.8% of average load 0.328327 LDB: TIME 2347.67 LOAD: AVG 0.328327 MAX 0.356867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2347.67 LOAD: AVG 0.328327 MAX 0.356867 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2347.68 LOAD: AVG 0.328327 MAX 0.347787 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2347.68 LDB: =============== DONE WITH MIGRATION ================ 2347.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 38937000 -146.919 6.52608 34.9376 6.52608 -185.639 -132.391 34.9376 -132.391 -250.278 GPRESSURE: 38937000 -188.839 75.9509 -93.4822 29.4012 -110.744 -114.698 157.676 -169.852 -240.459 PRESSAVG: 38937000 -15.4343 14.7764 -24.472 14.7764 61.4369 -0.420746 -24.472 -0.420746 -12.2592 GPRESSAVG: 38937000 -16.396 13.4636 -23.8416 17.3487 60.5343 1.6488 -25.0387 0.0570725 -11.2903 TIMING: 38937000 CPU: 2346.08, 0.00989356/step Wall: 2346.08, 0.00989356/step, 30.4035 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38937000 1956.7821 10312.3538 6934.4408 103.0665 -81116.8760 480.9874 0.0000 0.0000 24499.0544 -36830.1909 311.3372 -61329.2454 -36641.5145 311.0258 -194.2788 -180.0140 351073.6928 11.2478 10.9493 PRESSURE: 38937500 -568.554 -255.519 408.311 -255.519 -322.164 163.211 408.311 163.211 -200.715 GPRESSURE: 38937500 -642.361 -235.118 351.383 -276.994 -328.688 -144.527 370.054 124.329 -88.6359 PRESSAVG: 38937500 -56.2042 -8.10901 9.48502 -8.10901 -9.69445 -1.87901 9.48502 -1.87901 24.2905 GPRESSAVG: 38937500 -54.2122 -6.89427 9.52406 -6.92798 -9.49893 -2.19955 8.21968 -3.4038 26.2999 TIMING: 38937500 CPU: 2350.97, 0.00977631/step Wall: 2350.97, 0.00977631/step, 30.0418 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38937500 1882.7463 10446.2738 6954.8582 92.0931 -81341.6387 540.7552 0.0000 0.0000 24395.7837 -37029.1284 310.0248 -61424.9121 -36839.6132 311.4849 -363.8111 -353.2282 352119.8698 -13.8694 -12.4704 PRESSURE: 38938000 -292.956 -277.919 -446.619 -277.919 44.9512 101.964 -446.619 101.964 74.7815 GPRESSURE: 38938000 -165.615 -267.097 -354.624 -338.763 -10.946 153.415 -364.556 108.764 65.0622 PRESSAVG: 38938000 -1.86335 -23.7981 31.1583 -23.7981 -9.66572 0.831744 31.1583 0.831744 9.78874 GPRESSAVG: 38938000 -2.26448 -24.7732 30.2673 -25.6235 -8.93252 -1.09871 31.8832 2.32112 11.1156 TIMING: 38938000 CPU: 2355.88, 0.0098144/step Wall: 2355.88, 0.0098144/step, 30.1575 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38938000 1912.7910 10480.5919 6869.0936 90.9764 -81462.7555 665.8344 0.0000 0.0000 24476.2610 -36967.2071 311.0475 -61443.4681 -36793.8853 310.3303 -57.7411 -37.1662 351798.9887 -0.5801 -0.0271 PRESSURE: 38938500 283.815 27.233 100.709 27.233 -133.449 -160.601 100.709 -160.601 -381.044 GPRESSURE: 38938500 286.598 -77.544 307.065 -54.223 -100.925 -140.287 115.647 -315.893 -367.979 PRESSAVG: 38938500 14.057 2.63764 -52.1811 2.63764 10.6584 -33.2206 -52.1811 -33.2206 -14.1897 GPRESSAVG: 38938500 13.4024 2.8064 -50.5292 4.59673 10.8511 -31.1944 -53.0032 -36.5173 -13.7902 TIMING: 38938500 CPU: 2360.81, 0.00986458/step Wall: 2360.81, 0.00986458/step, 30.3103 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38938500 1929.6450 10517.8261 6847.6802 86.7332 -81402.4212 612.0185 0.0000 0.0000 24314.5979 -37093.9203 308.9931 -61408.5182 -36902.7202 310.4038 -76.8927 -60.7686 349810.8611 3.5085 3.4878 LDB: ============= START OF LOAD BALANCING ============== 2363 LDB: ============== END OF LOAD BALANCING =============== 2363 LDB: =============== DONE WITH MIGRATION ================ 2363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2363.4 LDB: Largest compute 2465 load 0.040717 is 12.3% of average load 0.330936 LDB: Average compute 0.012500 is 3.8% of average load 0.330936 LDB: TIME 2363.4 LOAD: AVG 0.330936 MAX 0.359309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2363.4 LOAD: AVG 0.330936 MAX 0.359309 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2363.4 LOAD: AVG 0.330936 MAX 0.350153 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2363.41 LDB: =============== DONE WITH MIGRATION ================ 2363.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 38939000 -791.228 -442.966 241.788 -442.966 -424.362 29.7447 241.788 29.7447 -329.163 GPRESSURE: 38939000 -741.042 -417.223 247.496 -453.173 -401.689 -72.5218 158.895 -21.9926 -328.025 PRESSAVG: 38939000 3.62415 -12.975 -10.7669 -12.975 -3.75504 -11.6084 -10.7669 -11.6084 10.7519 GPRESSAVG: 38939000 4.50019 -12.3065 -10.2397 -13.303 -5.72512 -11.7909 -10.4058 -12.4291 10.8575 TIMING: 38939000 CPU: 2365.76, 0.00989305/step Wall: 2365.76, 0.00989305/step, 30.3964 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38939000 1973.8613 10485.6894 6881.3669 96.2958 -81605.0502 587.3497 0.0000 0.0000 24430.3413 -37150.1458 310.4640 -61580.4871 -36983.1527 309.9607 -514.9178 -490.2519 350005.7422 3.5403 3.2109 PRESSURE: 38939500 263.329 -322.073 195.669 -322.073 -441.053 108.055 195.669 108.055 -449.502 GPRESSURE: 38939500 185.427 -294.131 79.5825 -265.754 -200.7 131.813 228.63 99.4975 -532.368 PRESSAVG: 38939500 3.93754 7.96092 -13.3392 7.96092 -12.3241 -20.762 -13.3392 -20.762 3.92014 GPRESSAVG: 38939500 3.37259 7.7196 -11.3892 7.12869 -11.9289 -21.5834 -14.7813 -18.4525 2.3775 TIMING: 38939500 CPU: 2370.67, 0.00982863/step Wall: 2370.67, 0.00982863/step, 30.1971 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38939500 1942.2292 10538.8667 6887.1026 83.7252 -81539.3002 505.0809 0.0000 0.0000 24627.3205 -36954.9752 312.9672 -61582.2956 -36780.4599 310.9134 -209.0754 -182.5471 349467.6470 -1.4888 -2.0596 PRESSURE: 38940000 -204.684 -237.112 97.8762 -237.112 -135.056 -97.7584 97.8762 -97.7584 -360.871 GPRESSURE: 38940000 -143.325 -201.937 62.4747 -338.318 -296.767 -125.379 70.0978 -18.6577 -289.054 PRESSAVG: 38940000 -36.4904 1.05324 10.6588 1.05324 -12.4589 -44.9192 10.6588 -44.9192 -11.5545 GPRESSAVG: 38940000 -37.0935 -0.150268 10.1772 0.373145 -13.37 -45.5448 11.153 -45.0142 -12.4537 TIMING: 38940000 CPU: 2375.58, 0.00982494/step Wall: 2375.58, 0.00982494/step, 30.1844 hours remaining, 3788.113281 MB of memory 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 1924.5967 10583.9834 6906.2580 85.4654 -81558.1129 509.9071 0.0000 0.0000 24397.1248 -37150.7775 310.0418 -61547.9023 -36978.8344 310.2495 -233.5370 -243.0485 350211.8580 -20.1679 -20.9724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38940000 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 LDB: ============= START OF LOAD BALANCING ============== 2378.77 LDB: ============== END OF LOAD BALANCING =============== 2378.77 LDB: =============== DONE WITH MIGRATION ================ 2378.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2379.17 LDB: Largest compute 2463 load 0.041620 is 12.6% of average load 0.331185 LDB: Average compute 0.012453 is 3.8% of average load 0.331185 LDB: TIME 2379.17 LOAD: AVG 0.331185 MAX 0.381365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2379.17 LOAD: AVG 0.331185 MAX 0.381365 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2379.17 LOAD: AVG 0.331185 MAX 0.350718 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2379.18 LDB: =============== DONE WITH MIGRATION ================ 2379.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 38940500 -724.432 12.941 -25.1931 12.941 -367.657 73.9391 -25.1931 73.9391 -64.1104 GPRESSURE: 38940500 -533.56 78.3319 -113.851 -118.519 -467.16 65.7897 19.0185 -218.706 -111.241 PRESSAVG: 38940500 12.945 20.6581 -21.5998 20.6581 34.6926 -52.5474 -21.5998 -52.5474 -4.93241 GPRESSAVG: 38940500 11.9488 20.8103 -21.0427 21.0616 33.7509 -52.2251 -17.9815 -55.178 -5.85001 TIMING: 38940500 CPU: 2380.52, 0.00986576/step Wall: 2380.52, 0.00986576/step, 30.3084 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38940500 1936.6494 10407.5454 6847.0127 84.0815 -81540.3295 633.4523 0.0000 0.0000 24258.6704 -37372.9178 308.2823 -61631.5882 -37209.0932 310.0091 -385.3997 -370.6535 350599.1630 14.2351 13.2832 PRESSURE: 38941000 -13.025 -64.7041 -12.255 -64.7041 -142.597 8.48471 -12.255 8.48471 142.362 GPRESSURE: 38941000 -4.08344 -131.422 -20.5696 56.9138 -58.4721 -30.4099 115.887 -131.187 87.8405 PRESSAVG: 38941000 49.9865 27.0772 6.37897 27.0772 -95.8502 -16.1171 6.37897 -16.1171 -6.90164 GPRESSAVG: 38941000 49.4074 26.6272 5.71424 27.457 -95.5669 -16.4101 6.4242 -14.1899 -6.73883 TIMING: 38941000 CPU: 2385.38, 0.00972753/step Wall: 2385.38, 0.00972753/step, 29.8824 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38941000 1921.4253 10428.4188 6898.0755 92.3726 -81377.3892 469.2518 0.0000 0.0000 24382.3145 -37185.5309 309.8536 -61567.8453 -37015.3209 309.5546 -4.4201 8.4283 349605.9873 -17.5884 -17.6328 PRESSURE: 38941500 -224.195 230.84 -180.548 230.84 -181.695 77.3388 -180.548 77.3388 151.578 GPRESSURE: 38941500 -178.194 172.587 -332.978 58.5931 -127.809 127.807 -357.636 142.658 47.7445 PRESSAVG: 38941500 -19.6257 -7.41877 44.6314 -7.41877 71.2708 -54.3829 44.6314 -54.3829 -12.3257 GPRESSAVG: 38941500 -19.6956 -6.2684 45.1294 -8.45024 71.109 -53.2267 42.8643 -53.691 -11.1763 TIMING: 38941500 CPU: 2390.29, 0.00982431/step Wall: 2390.29, 0.00982431/step, 30.1784 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38941500 1886.5176 10453.5756 6919.2877 97.4074 -81699.4256 584.6730 0.0000 0.0000 24459.6649 -37298.2995 310.8366 -61757.9644 -37121.1124 310.3444 -84.7705 -86.0862 350300.4401 13.1065 13.4123 LDB: ============= START OF LOAD BALANCING ============== 2394.47 LDB: ============== END OF LOAD BALANCING =============== 2394.47 LDB: =============== DONE WITH MIGRATION ================ 2394.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2394.86 LDB: Largest compute 2673 load 0.040587 is 12.3% of average load 0.330798 LDB: Average compute 0.012454 is 3.8% of average load 0.330798 LDB: TIME 2394.87 LOAD: AVG 0.330798 MAX 0.353883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2394.87 LOAD: AVG 0.330798 MAX 0.353883 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2394.87 LOAD: AVG 0.330798 MAX 0.350483 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2394.87 LDB: =============== DONE WITH MIGRATION ================ 2394.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 38942000 259.939 47.1539 1.52244 47.1539 587.262 115.951 1.52244 115.951 -197.569 GPRESSURE: 38942000 273.956 109.572 81.9868 -85.4993 617.594 205.749 -144.019 54.7003 -214.956 PRESSAVG: 38942000 69.4742 -57.6472 -24.1283 -57.6472 -40.6392 -0.558801 -24.1283 -0.558801 -6.27805 GPRESSAVG: 38942000 69.4795 -58.3348 -24.1456 -56.2238 -41.1299 -0.15602 -22.484 -0.238263 -5.41951 TIMING: 38942000 CPU: 2395.26, 0.00992385/step Wall: 2395.26, 0.00992385/step, 30.4828 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38942000 1897.7549 10453.3565 6988.8090 84.9764 -81639.3871 517.3070 0.0000 0.0000 24490.8760 -37206.3074 311.2332 -61697.1833 -37017.8264 310.1330 216.5440 225.5312 349528.7157 7.5190 7.6433 PRESSURE: 38942500 -81.646 -104.828 42.3239 -104.828 -209.87 -197.758 42.3239 -197.758 -24.4414 GPRESSURE: 38942500 86.9859 33.8649 106.03 -196.414 -276.911 -193.534 11.0023 -343.207 -80.8243 PRESSAVG: 38942500 63.498 -42.1646 25.4917 -42.1646 -59.6401 -44.8228 25.4917 -44.8228 0.814366 GPRESSAVG: 38942500 64.0013 -40.7564 23.7631 -42.548 -58.601 -45.696 27.7092 -44.7256 1.05702 TIMING: 38942500 CPU: 2400.18, 0.0098566/step Wall: 2400.18, 0.0098566/step, 30.2748 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38942500 1936.4645 10683.9660 6905.2516 87.6917 -81560.5749 560.2575 0.0000 0.0000 24451.2429 -36935.7007 310.7296 -61386.9436 -36761.6773 310.8330 -105.3191 -90.2499 350132.7112 1.5574 2.1524 PRESSURE: 38943000 -459.302 -54.9866 252.314 -54.9866 -457.598 -369.724 252.314 -369.724 -280.109 GPRESSURE: 38943000 -332.942 21.7995 406.153 -109.095 -433.866 -519.456 383.048 -383.691 -349.888 PRESSAVG: 38943000 46.005 -25.2965 4.06605 -25.2965 -85.3793 -34.592 4.06605 -34.592 -11.2101 GPRESSAVG: 38943000 47.0247 -26.4915 3.19969 -24.6691 -86.0029 -33.1032 4.60752 -35.1241 -10.9864 TIMING: 38943000 CPU: 2405.09, 0.00981292/step Wall: 2405.09, 0.00981292/step, 30.1393 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38943000 2024.6585 10433.1579 6875.0708 91.9152 -81588.8741 672.4559 0.0000 0.0000 24378.5051 -37113.1107 309.8052 -61491.6159 -36935.4703 310.3129 -399.0030 -372.2319 350180.5717 -16.8615 -16.6549 LDB: ============= START OF LOAD BALANCING ============== 2410.22 LDB: ============== END OF LOAD BALANCING =============== 2410.22 LDB: =============== DONE WITH MIGRATION ================ 2410.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2410.62 LDB: Largest compute 95 load 0.040828 is 12.3% of average load 0.330618 LDB: Average compute 0.012460 is 3.8% of average load 0.330618 LDB: TIME 2410.62 LOAD: AVG 0.330618 MAX 0.364621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2410.62 LOAD: AVG 0.330618 MAX 0.364621 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2410.63 LOAD: AVG 0.330618 MAX 0.350257 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2410.63 LDB: =============== DONE WITH MIGRATION ================ 2410.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 38943500 684.011 64.5926 287.707 64.5926 118.465 -350.218 287.707 -350.218 187.461 GPRESSURE: 38943500 677.595 38.6837 323.118 108.379 217.42 -231.976 615.522 -324.428 215.815 PRESSAVG: 38943500 -11.19 -36.6485 5.82809 -36.6485 -39.9939 -66.7464 5.82809 -66.7464 0.565803 GPRESSAVG: 38943500 -10.9696 -34.7379 6.76856 -37.0632 -38.5304 -66.1347 1.9015 -66.6363 1.44222 TIMING: 38943500 CPU: 2410.01, 0.00983081/step Wall: 2410.01, 0.00983081/step, 30.1929 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38943500 1895.4715 10354.1523 6861.1739 85.2751 -81372.5244 601.0820 0.0000 0.0000 24338.7999 -37236.5696 309.3006 -61575.3695 -37060.5954 310.1163 329.9792 370.2766 350613.9791 -16.8727 -16.0193 PRESSURE: 38944000 -62.7014 131.18 -343.198 131.18 15.4967 30.0605 -343.198 30.0605 80.7428 GPRESSURE: 38944000 -81.6999 98.8237 -261.7 85.6797 69.1331 60.4098 -100.254 -80.4211 151.294 PRESSAVG: 38944000 -3.62174 -40.9992 -10.3657 -40.9992 26.8092 -64.714 -10.3657 -64.714 17.7825 GPRESSAVG: 38944000 -4.56198 -40.2408 -11.9626 -39.1288 26.579 -63.568 -7.51691 -64.4711 17.5276 TIMING: 38944000 CPU: 2414.92, 0.00982522/step Wall: 2414.92, 0.00982522/step, 30.1743 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38944000 1920.8640 10377.4293 6825.2018 88.1921 -81453.4400 399.8196 0.0000 0.0000 24285.0480 -37556.8852 308.6176 -61841.9332 -37371.6534 309.4291 11.1794 46.2423 349766.5361 13.6566 13.1816 PRESSURE: 38944500 -480.859 -228.669 183.662 -228.669 -591.928 56.6125 183.662 56.6125 -238.42 GPRESSURE: 38944500 -324.691 -80.5353 124.363 -167.717 -651.595 -187.504 191.586 -10.2846 -258.706 PRESSAVG: 38944500 33.756 3.20132 34.0421 3.20132 -9.4815 -12.2423 34.0421 -12.2423 -6.27375 GPRESSAVG: 38944500 35.959 3.79023 32.1012 3.0024 -11.4406 -11.7978 34.58 -13.6251 -5.18253 TIMING: 38944500 CPU: 2419.81, 0.00979083/step Wall: 2419.81, 0.00979083/step, 30.0674 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38944500 1942.2733 10518.1736 6848.4183 89.3448 -81606.0920 602.9078 0.0000 0.0000 24397.6295 -37207.3446 310.0483 -61604.9742 -37039.5104 309.2874 -437.0689 -411.6639 350992.0986 6.0003 6.4453 LDB: ============= START OF LOAD BALANCING ============== 2425.94 LDB: ============== END OF LOAD BALANCING =============== 2425.94 LDB: =============== DONE WITH MIGRATION ================ 2425.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2426.33 LDB: Largest compute 95 load 0.040657 is 12.3% of average load 0.330575 LDB: Average compute 0.012479 is 3.8% of average load 0.330575 LDB: TIME 2426.33 LOAD: AVG 0.330575 MAX 0.354991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2426.34 LOAD: AVG 0.330575 MAX 0.354991 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2426.34 LOAD: AVG 0.330575 MAX 0.350009 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2426.34 LDB: =============== DONE WITH MIGRATION ================ 2426.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 38945000 222.664 172.728 83.828 172.728 -270.756 41.8638 83.828 41.8638 398.241 GPRESSURE: 38945000 158.537 21.6813 93.7625 101.543 -292.258 51.4084 260.488 110.251 562.061 PRESSAVG: 38945000 -9.02262 -44.0968 -2.91425 -44.0968 19.5771 23.0715 -2.91425 23.0715 -15.129 GPRESSAVG: 38945000 -9.41009 -42.4619 -2.77251 -46.0659 20.2601 24.7966 -3.96339 22.6942 -14.6548 TIMING: 38945000 CPU: 2424.75, 0.00986511/step Wall: 2424.75, 0.00986512/step, 30.2941 hours remaining, 3788.113281 MB of memory 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 1936.1079 10289.3030 6874.3614 100.4244 -81376.0737 647.8865 0.0000 0.0000 24261.2578 -37266.7327 308.3152 -61527.9905 -37092.8176 309.2762 116.7162 142.7799 350134.5247 -1.5249 -1.2683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38945000 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: 38945500 -268.428 212.145 291.804 212.145 -335.266 -35.2404 291.804 -35.2404 889.275 GPRESSURE: 38945500 -334.483 222.463 281.5 119.305 -213.4 -163.513 42.7995 33.7779 894.956 PRESSAVG: 38945500 3.53367 -43.7923 19.1753 -43.7923 34.3135 -7.94226 19.1753 -7.94226 -11.353 GPRESSAVG: 38945500 4.96781 -45.1594 18.8732 -44.2437 35.0247 -9.18428 19.9436 -6.84648 -10.8478 TIMING: 38945500 CPU: 2429.69, 0.00989333/step Wall: 2429.69, 0.00989333/step, 30.3794 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38945500 1883.1217 10387.8185 6902.5568 94.6973 -81406.5176 603.5276 0.0000 0.0000 24548.0659 -36986.7298 311.9600 -61534.7957 -36808.2202 309.9475 95.1937 115.6910 349297.2076 8.8314 9.7149 PRESSURE: 38946000 -317.492 391.584 9.93812 391.584 -232.681 267.666 9.93812 267.666 470.463 GPRESSURE: 38946000 -233.281 281.888 176.485 177.957 -223.41 246.464 181.877 204.179 449.303 PRESSAVG: 38946000 -18.3954 -28.6688 13.3636 -28.6688 12.6861 8.6868 13.3636 8.6868 16.0029 GPRESSAVG: 38946000 -16.7408 -28.9965 14.1095 -28.5907 12.2439 8.48688 12.2274 9.646 15.1499 TIMING: 38946000 CPU: 2434.65, 0.00991394/step Wall: 2434.65, 0.00991393/step, 30.4413 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38946000 1943.6415 10399.5585 6838.2344 97.7215 -81342.8452 498.0342 0.0000 0.0000 24570.7001 -36994.9550 312.2477 -61565.6551 -36811.0052 311.2057 -26.5699 -2.4628 348335.1241 3.4312 3.5510 PRESSURE: 38946500 153.163 -115.111 199.531 -115.111 296.21 -33.7997 199.531 -33.7997 -26.5256 GPRESSURE: 38946500 25.3285 -61.7622 276.068 73.6061 432.955 92.9326 170.261 -20.1947 25.9895 PRESSAVG: 38946500 -69.4171 1.74897 40.3557 1.74897 44.6291 -10.478 40.3557 -10.478 0.084935 GPRESSAVG: 38946500 -69.0934 2.22628 40.12 0.367386 45.6931 -7.89673 40.9834 -13.8466 -0.115682 TIMING: 38946500 CPU: 2439.6, 0.00989362/step Wall: 2439.6, 0.00989362/step, 30.3775 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38946500 1879.0609 10586.1555 6891.6085 86.4161 -81509.9167 700.5596 0.0000 0.0000 24310.2696 -37055.8466 308.9381 -61366.1161 -36882.0198 311.0108 140.9493 161.4243 350673.5170 -8.2344 -7.8387 LDB: ============= START OF LOAD BALANCING ============== 2441.79 LDB: ============== END OF LOAD BALANCING =============== 2441.79 LDB: =============== DONE WITH MIGRATION ================ 2441.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2442.18 LDB: Largest compute 116 load 0.041965 is 12.7% of average load 0.329372 LDB: Average compute 0.012427 is 3.8% of average load 0.329372 LDB: TIME 2442.18 LOAD: AVG 0.329372 MAX 0.362188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2442.19 LOAD: AVG 0.329372 MAX 0.362188 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2442.19 LOAD: AVG 0.329372 MAX 0.348549 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2442.19 LDB: =============== DONE WITH MIGRATION ================ 2442.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 38947000 -102.713 54.6456 73.8557 54.6456 636.65 -454.921 73.8557 -454.921 -299.885 GPRESSURE: 38947000 -108.042 208.713 111.189 136.542 584.298 -262.832 229.845 -351.894 -152.604 PRESSAVG: 38947000 -4.33848 -8.32732 37.3776 -8.32732 -20.2404 -3.35275 37.3776 -3.35275 -19.0095 GPRESSAVG: 38947000 -5.22624 -9.47081 37.4828 -7.2145 -20.4832 -5.84184 37.2006 -3.72863 -18.5108 TIMING: 38947000 CPU: 2444.54, 0.00988135/step Wall: 2444.54, 0.00988135/step, 30.3385 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38947000 1924.7055 10544.8530 6854.9848 87.9863 -81478.8037 690.4995 0.0000 0.0000 24404.0633 -36971.7112 310.1300 -61375.7745 -36796.0863 309.6714 78.0172 107.8840 351329.9984 -14.5295 -14.7401 PRESSURE: 38947500 -362.988 27.6774 -205.449 27.6774 -199.114 -51.8193 -205.449 -51.8193 69.4945 GPRESSURE: 38947500 -247.003 -40.4566 -284.183 24.5653 -218.061 -148.782 -32.7073 48.508 37.4507 PRESSAVG: 38947500 -7.66284 -13.699 36.2487 -13.699 76.9518 -33.8593 36.2487 -33.8593 17.5706 GPRESSAVG: 38947500 -6.28039 -14.8993 36.9668 -13.7527 74.8778 -34.8264 37.9516 -33.6286 18.106 TIMING: 38947500 CPU: 2449.5, 0.00993579/step Wall: 2449.5, 0.00993579/step, 30.5042 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38947500 1912.7812 10506.4711 6871.0404 85.8623 -81486.9558 529.2568 0.0000 0.0000 24350.2409 -37231.3030 309.4460 -61581.5440 -37050.6633 310.5126 -164.2022 -142.5380 350050.9053 28.9532 28.9011 PRESSURE: 38948000 487.934 110.803 -29.3086 110.803 218.411 -375.387 -29.3086 -375.387 63.6073 GPRESSURE: 38948000 520.825 -35.516 -9.53726 63.1379 202.454 -430.83 -145.957 -362.371 114.171 PRESSAVG: 38948000 74.9153 -21.1103 50.4371 -21.1103 -3.06544 1.76604 50.4371 1.76604 17.4883 GPRESSAVG: 38948000 73.8484 -21.7366 49.7268 -20.5765 -1.06595 2.57626 48.9836 2.00881 15.42 TIMING: 38948000 CPU: 2454.43, 0.00985356/step Wall: 2454.43, 0.00985356/step, 30.2504 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38948000 1920.9018 10404.8815 6879.9819 92.7468 -81298.0621 610.2326 0.0000 0.0000 24305.8101 -37083.5074 308.8814 -61389.3175 -36904.6400 310.1604 256.6507 279.1498 349679.8908 29.7794 29.4008 LDB: ============= START OF LOAD BALANCING ============== 2457.6 LDB: ============== END OF LOAD BALANCING =============== 2457.6 LDB: =============== DONE WITH MIGRATION ================ 2457.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2458 LDB: Largest compute 2547 load 0.041143 is 12.5% of average load 0.330209 LDB: Average compute 0.012452 is 3.8% of average load 0.330209 LDB: TIME 2458 LOAD: AVG 0.330209 MAX 0.359517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2458.01 LOAD: AVG 0.330209 MAX 0.359517 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2458.01 LOAD: AVG 0.330209 MAX 0.3494 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2458.01 LDB: =============== DONE WITH MIGRATION ================ 2458.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 38948500 490.739 140.281 -68.5974 140.281 352.994 -0.381765 -68.5974 -0.381765 41.6668 GPRESSURE: 38948500 501.006 196.414 -171.26 122.407 458.768 -59.464 59.2807 263.377 3.01348 PRESSAVG: 38948500 88.589 -59.725 -16.3205 -59.725 -66.3583 -12.1073 -16.3205 -12.1073 17.3141 GPRESSAVG: 38948500 87.9208 -57.6871 -15.3711 -61.4861 -66.3073 -12.1226 -16.8426 -12.1345 19.1657 TIMING: 38948500 CPU: 2459.39, 0.0099203/step Wall: 2459.39, 0.0099203/step, 30.4539 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38948500 1917.9927 10385.0089 6892.5607 93.3575 -81248.7813 574.3971 0.0000 0.0000 24631.2780 -36754.1864 313.0175 -61385.4644 -36574.3798 311.4566 295.1335 320.9291 349807.2105 13.1816 13.5931 PRESSURE: 38949000 140.646 -79.8678 -220.062 -79.8678 623.417 181.992 -220.062 181.992 580.015 GPRESSURE: 38949000 177.681 -72.4675 -129.668 -135.128 743.983 205.053 -209.582 28.9097 520.524 PRESSAVG: 38949000 -0.835493 -33.8264 -22.1475 -33.8264 30.6861 -46.8109 -22.1475 -46.8109 -9.7954 GPRESSAVG: 38949000 1.35824 -34.1678 -23.2328 -35.2117 31.675 -48.8436 -22.8664 -44.8842 -10.0487 TIMING: 38949000 CPU: 2464.32, 0.00985646/step Wall: 2464.32, 0.00985646/step, 30.2566 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38949000 1887.5767 10429.0661 6916.8827 88.4672 -81620.8761 679.6175 0.0000 0.0000 24470.6644 -37148.6014 310.9764 -61619.2658 -36972.4280 311.2023 448.0260 480.7294 347826.6906 6.6851 7.6615 PRESSURE: 38949500 -36.6528 312.021 -287.31 312.021 -376.563 287.48 -287.31 287.48 108.307 GPRESSURE: 38949500 -54.8154 496.115 -365.993 223.319 -227.522 267.099 -69.9255 401.513 10.4941 PRESSAVG: 38949500 -16.1316 17.1838 17.7768 17.1838 66.3116 -30.5582 17.7768 -30.5582 -42.5694 GPRESSAVG: 38949500 -14.4539 17.2247 18.1452 17.8403 66.0778 -27.3986 19.21 -32.5684 -42.1532 TIMING: 38949500 CPU: 2469.24, 0.00984727/step Wall: 2469.24, 0.00984727/step, 30.227 hours remaining, 3788.113281 MB of memory in use. ENERGY: 38949500 1957.3120 10321.8241 6876.8589 85.9393 -81296.8588 595.4106 0.0000 0.0000 24221.7644 -37237.7496 307.8133 -61459.5141 -37060.1924 310.0134 -101.6362 -90.6143 349371.9261 2.5369 3.1569 LDB: ============= START OF LOAD BALANCING ============== 2473.39 LDB: ============== END OF LOAD BALANCING =============== 2473.39 LDB: =============== DONE WITH MIGRATION ================ 2473.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2473.78 LDB: Largest compute 2548 load 0.042811 is 12.9% of average load 0.331056 LDB: Average compute 0.012511 is 3.8% of average load 0.331056 LDB: TIME 2473.79 LOAD: AVG 0.331056 MAX 0.359181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.11 MB LDB: TIME 2473.79 LOAD: AVG 0.331056 MAX 0.359181 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: TIME 2473.79 LOAD: AVG 0.331056 MAX 0.35027 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.11 MB LDB: ============== END OF LOAD BALANCING =============== 2473.79 LDB: =============== DONE WITH MIGRATION ================ 2473.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 38950000 217.619 -198.664 581.77 -198.664 313.917 344.26 581.77 344.26 -104.465 GPRESSURE: 38950000 212.379 -50.1823 459.278 -162.736 327.232 411.854 570.413 270.966 1.68331 PRESSAVG: 38950000 24.5327 -26.9014 14.5826 -26.9014 -0.371433 37.6522 14.5826 37.6522 -16.2269 GPRESSAVG: 38950000 21.8362 -25.9256 13.8431 -26.6429 0.343834 37.6898 16.5609 37.2352 -15.2233 TIMING: 38950000 CPU: 2474.15, 0.00981301/step Wall: 2474.15, 0.00981301/step, 30.1205 hours remaining, 3788.250000 MB of memory 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 1909.0275 10316.3717 6879.3703 105.8722 -81563.6047 765.9357 0.0000 0.0000 24277.5999 -37309.4275 308.5229 -61587.0274 -37137.2056 309.4402 142.3573 180.4312 351118.6775 2.6448 2.3189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38950000 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: 38950500 89.4735 74.7297 -255.264 74.7297 -370.431 237.824 -255.264 237.824 24.5485 GPRESSURE: 38950500 130.708 288.381 -203.461 109.793 -358.107 276.07 -245.387 190.859 35.1299 PRESSAVG: 38950500 84.5379 17.8412 -45.9382 17.8412 -78.9577 85.6295 -45.9382 85.6295 14.8206 GPRESSAVG: 38950500 84.8005 19.7852 -44.9767 17.9662 -79.765 84.2368 -45.4163 86.1382 15.5713 TIMING: 38950500 CPU: 2479.09, 0.00987541/step Wall: 2479.09, 0.00987541/step, 30.3107 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38950500 1885.6563 10468.3611 6898.0274 87.9486 -81378.1787 632.3689 0.0000 0.0000 24445.4700 -36960.3463 310.6562 -61405.8163 -36777.1443 309.9721 -85.4698 -64.0895 350704.0650 6.8003 6.8690 PRESSURE: 38951000 -320.202 101.671 147.471 101.671 -998.246 -139.124 147.471 -139.124 -1041.43 GPRESSURE: 38951000 -273.882 108.487 5.8339 -29.0562 -973.933 -118.267 131.456 -113.411 -980.295 PRESSAVG: 38951000 27.2553 -15.5764 -0.179955 -15.5764 -39.1204 59.6678 -0.179955 59.6678 -7.46515 GPRESSAVG: 38951000 28.706 -16.1552 2.50363 -16.0563 -40.4651 62.3472 -1.14217 58.7548 -7.5859 TIMING: 38951000 CPU: 2484.03, 0.00989294/step Wall: 2484.03, 0.00989294/step, 30.3631 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38951000 1983.3765 10412.3736 6958.4113 92.2597 -81343.1069 511.7252 0.0000 0.0000 24390.7471 -36994.2136 309.9608 -61384.9606 -36814.2304 310.2902 -786.6271 -742.7034 350145.3733 -6.4434 -6.4483 LDB: ============= START OF LOAD BALANCING ============== 2489.19 LDB: ============== END OF LOAD BALANCING =============== 2489.19 LDB: =============== DONE WITH MIGRATION ================ 2489.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2489.58 LDB: Largest compute 2558 load 0.040928 is 12.4% of average load 0.329084 LDB: Average compute 0.012463 is 3.8% of average load 0.329084 LDB: TIME 2489.59 LOAD: AVG 0.329084 MAX 0.363134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2489.59 LOAD: AVG 0.329084 MAX 0.363134 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2489.59 LOAD: AVG 0.329084 MAX 0.348259 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2489.59 LDB: =============== DONE WITH MIGRATION ================ 2489.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 38951500 -226.976 -232.761 241.138 -232.761 118.832 75.2844 241.138 75.2844 -79.6864 GPRESSURE: 38951500 -175.892 -239.253 286.976 -193.796 91.4997 9.25793 51.9865 239.958 -108.811 PRESSAVG: 38951500 -21.4606 -60.6994 -8.83946 -60.6994 23.2655 -24.8979 -8.83946 -24.8979 -22.4148 GPRESSAVG: 38951500 -21.4908 -61.5105 -8.75238 -59.5383 21.7664 -26.6606 -7.2224 -24.0983 -21.4682 TIMING: 38951500 CPU: 2488.97, 0.0098718/step Wall: 2488.97, 0.00987181/step, 30.2968 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38951500 1935.8483 10620.3030 6939.8547 91.6068 -81505.7104 496.8174 0.0000 0.0000 24533.6310 -36887.6493 311.7766 -61421.2802 -36704.2174 311.5950 -62.6100 -64.4009 349627.2268 -6.8700 -7.0642 PRESSURE: 38952000 229.724 -35.4414 -55.2117 -35.4414 41.2717 96.0635 -55.2117 96.0635 226.873 GPRESSURE: 38952000 214.689 -84.6184 7.32118 -59.1132 -65.0197 45.3763 43.9799 -61.7729 350.334 PRESSAVG: 38952000 5.28084 -30.9224 -19.4004 -30.9224 28.4162 -58.3519 -19.4004 -58.3519 -3.18979 GPRESSAVG: 38952000 5.1087 -30.8327 -18.5014 -31.0245 28.9699 -56.2819 -20.2476 -58.5736 -2.56446 TIMING: 38952000 CPU: 2493.92, 0.00990904/step Wall: 2493.92, 0.00990904/step, 30.4097 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38952000 1900.2968 10490.9354 6865.5385 88.8732 -81477.3080 602.6870 0.0000 0.0000 24345.3711 -37183.6060 309.3841 -61528.9771 -37009.5522 310.5851 165.9562 166.6677 349056.3511 10.1691 10.5047 PRESSURE: 38952500 -44.9726 15.9694 49.5585 15.9694 382.987 289.082 49.5585 289.082 -47.6784 GPRESSURE: 38952500 157.412 95.2389 82.2255 -18.7387 351.406 230.499 309.593 100.118 -197.957 PRESSAVG: 38952500 1.5877 -5.38669 1.98443 -5.38669 18.1782 -62.835 1.98443 -62.835 26.402 GPRESSAVG: 38952500 1.41045 -5.29503 2.52266 -6.38467 18.0971 -63.2285 1.85504 -62.277 26.3433 TIMING: 38952500 CPU: 2498.82, 0.00979563/step Wall: 2498.82, 0.00979563/step, 30.0603 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38952500 1858.6669 10294.6636 6910.9355 92.6474 -81303.0084 396.0745 0.0000 0.0000 24575.4253 -37174.5951 312.3077 -61750.0205 -36979.2000 309.6779 96.7789 103.6202 350000.9139 15.3893 15.2836 LDB: ============= START OF LOAD BALANCING ============== 2504.96 LDB: ============== END OF LOAD BALANCING =============== 2504.96 LDB: =============== DONE WITH MIGRATION ================ 2504.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2505.36 LDB: Largest compute 107 load 0.042344 is 12.8% of average load 0.330701 LDB: Average compute 0.012486 is 3.8% of average load 0.330701 LDB: TIME 2505.36 LOAD: AVG 0.330701 MAX 0.363027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2505.36 LOAD: AVG 0.330701 MAX 0.363027 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2505.37 LOAD: AVG 0.330701 MAX 0.350153 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2505.37 LDB: =============== DONE WITH MIGRATION ================ 2505.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 38953000 -269.658 -225.868 339.032 -225.868 -2.20561 -32.8136 339.032 -32.8136 -454.06 GPRESSURE: 38953000 -226.194 -119.508 155.432 -237.183 -38.8593 59.027 304.088 42.4187 -391.011 PRESSAVG: 38953000 -6.35424 -2.859 -52.3191 -2.859 13.1507 52.2438 -52.3191 52.2438 -12.6782 GPRESSAVG: 38953000 -7.10031 -1.44807 -51.8895 -3.9641 11.1802 52.961 -55.0738 50.4992 -13.3222 TIMING: 38953000 CPU: 2503.77, 0.00989436/step Wall: 2503.77, 0.00989436/step, 30.3619 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38953000 1910.6638 10310.9753 6889.1346 87.1838 -81061.6881 195.8029 0.0000 0.0000 24408.7998 -37259.1279 310.1902 -61667.9277 -37079.8311 309.9635 -241.9746 -218.6879 351235.6050 -1.9606 -3.0808 PRESSURE: 38953500 -37.5351 -70.7189 196.971 -70.7189 -244.924 -356.531 196.971 -356.531 -380.997 GPRESSURE: 38953500 -33.9452 -186.557 256.484 28.1646 -227.689 -292.227 194.628 -387.328 -378.484 PRESSAVG: 38953500 -42.7964 58.7305 -35.0846 58.7305 26.983 14.0115 -35.0846 14.0115 -13.6255 GPRESSAVG: 38953500 -42.8906 56.7801 -34.427 58.0642 26.8184 13.6293 -34.4091 14.818 -12.2555 TIMING: 38953500 CPU: 2508.69, 0.00983719/step Wall: 2508.69, 0.00983719/step, 30.1852 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38953500 1880.8026 10380.7628 6876.2655 98.1852 -81311.1439 451.5267 0.0000 0.0000 24353.8704 -37269.7306 309.4922 -61623.6010 -37095.8209 309.9069 -221.1520 -213.3730 349533.7179 -9.8130 -9.4426 PRESSURE: 38954000 -318.312 -29.6823 -38.4862 -29.6823 -200.836 -206.868 -38.4862 -206.868 -289.195 GPRESSURE: 38954000 -156.275 -118.27 -26.9583 -45.7409 -331.523 -272.689 -249.423 -209.134 -178.847 PRESSAVG: 38954000 47.7579 20.3923 -65.9305 20.3923 -18.3113 -54.3955 -65.9305 -54.3955 8.30219 GPRESSAVG: 38954000 48.5677 22.8673 -67.4988 18.203 -18.6302 -55.5354 -65.1849 -56.134 8.12325 TIMING: 38954000 CPU: 2513.62, 0.00986325/step Wall: 2513.62, 0.00986325/step, 30.2637 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38954000 2001.0843 10402.6826 6794.2480 90.6761 -81257.3147 442.7369 0.0000 0.0000 24113.5212 -37412.3657 306.4378 -61525.8869 -37241.7323 309.2941 -269.4474 -222.2153 350248.4179 12.5829 12.6869 PRESSURE: 38954500 -644.878 3.09984 675.012 3.09984 -390.582 -346.088 675.012 -346.088 87.1314 GPRESSURE: 38954500 -540.316 37.1752 550.767 15.2077 -342.907 -361.913 421.416 -162.272 -1.24145 PRESSAVG: 38954500 1.75944 7.50287 -49.2769 7.50287 -10.0181 -6.5766 -49.2769 -6.5766 6.30947 GPRESSAVG: 38954500 2.37293 7.79695 -48.886 11.272 -9.96054 -7.08848 -48.0489 -7.92854 6.12129 TIMING: 38954500 CPU: 2518.57, 0.00990923/step Wall: 2518.57, 0.00990923/step, 30.4034 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38954500 1959.1329 10371.0807 6816.4425 99.7572 -81152.0187 542.8640 0.0000 0.0000 24369.3008 -36993.4406 309.6882 -61362.7414 -36816.4794 310.0705 -316.1094 -294.8214 349319.8290 -0.6497 -0.4888 LDB: ============= START OF LOAD BALANCING ============== 2520.77 LDB: ============== END OF LOAD BALANCING =============== 2520.77 LDB: =============== DONE WITH MIGRATION ================ 2520.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2521.17 LDB: Largest compute 100 load 0.040380 is 12.2% of average load 0.331922 LDB: Average compute 0.012477 is 3.8% of average load 0.331922 LDB: TIME 2521.17 LOAD: AVG 0.331922 MAX 0.366554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2521.18 LOAD: AVG 0.331922 MAX 0.366554 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2521.18 LOAD: AVG 0.331922 MAX 0.351269 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2521.18 LDB: =============== DONE WITH MIGRATION ================ 2521.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 38955000 71.8731 190.69 -355.116 190.69 176.194 123.588 -355.116 123.588 -328.665 GPRESSURE: 38955000 129.24 296.483 -261.77 244.087 196.09 157.317 13.8633 3.60914 -294.712 PRESSAVG: 38955000 2.72004 -41.7429 -70.9326 -41.7429 -25.621 5.88199 -70.9326 5.88199 12.9029 GPRESSAVG: 38955000 2.80817 -40.9722 -70.033 -40.6203 -25.2204 5.34269 -70.0373 7.15601 15.3692 TIMING: 38955000 CPU: 2523.55, 0.00994767/step Wall: 2523.55, 0.00994767/step, 30.52 hours remaining, 3788.250000 MB of memory 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 1886.2812 10451.1440 6888.3056 89.2495 -81120.1029 395.9431 0.0000 0.0000 24358.8916 -37050.2879 309.5560 -61409.1795 -36872.7567 310.6257 -26.8659 10.2060 349127.9984 -3.3327 -2.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38955000 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: 38955500 473.075 152.72 -145.015 152.72 -3.64647 111.86 -145.015 111.86 -310.372 GPRESSURE: 38955500 391.164 191.433 -159.569 98.5963 -14.922 203.766 -101.094 -100.74 -205.433 PRESSAVG: 38955500 27.4866 9.4835 -18.778 9.4835 -30.7769 -7.51301 -18.778 -7.51301 9.07078 GPRESSAVG: 38955500 25.3476 8.71905 -19.1225 7.4133 -29.3812 -7.58813 -19.7857 -7.71975 8.34123 TIMING: 38955500 CPU: 2528.47, 0.00984906/step Wall: 2528.47, 0.00984906/step, 30.2161 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38955500 1923.5132 10529.7005 6903.3745 78.1808 -81356.5542 518.7966 0.0000 0.0000 24396.0634 -37006.9252 310.0283 -61402.9886 -36829.7217 310.4190 53.0188 56.9363 348324.8516 1.9268 1.4359 PRESSURE: 38956000 125.887 249.809 -150.51 249.809 89.0327 178.603 -150.51 178.603 378.881 GPRESSURE: 38956000 284.697 156.833 -367.964 344.417 -3.80811 185.136 -209.452 223.367 340.324 PRESSAVG: 38956000 35.7362 -80.2152 10.8454 -80.2152 0.369946 -29.4679 10.8454 -29.4679 16.8459 GPRESSAVG: 38956000 35.2057 -80.9977 10.6317 -78.5061 -1.76808 -30.0083 11.8623 -26.8846 16.8909 TIMING: 38956000 CPU: 2533.37, 0.0098/step Wall: 2533.37, 0.0098/step, 30.0642 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38956000 1808.6322 10390.4653 6842.2975 88.9227 -81514.2008 837.4011 0.0000 0.0000 24069.4026 -37477.0793 305.8771 -61546.4819 -37296.2274 310.3064 197.9335 207.0711 349267.7827 17.6507 16.7762 LDB: ============= START OF LOAD BALANCING ============== 2536.54 LDB: ============== END OF LOAD BALANCING =============== 2536.54 LDB: =============== DONE WITH MIGRATION ================ 2536.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2536.94 LDB: Largest compute 95 load 0.041337 is 12.5% of average load 0.331076 LDB: Average compute 0.012501 is 3.8% of average load 0.331076 LDB: TIME 2536.94 LOAD: AVG 0.331076 MAX 0.365458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2536.94 LOAD: AVG 0.331076 MAX 0.365458 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2536.94 LOAD: AVG 0.331076 MAX 0.350402 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2536.95 LDB: =============== DONE WITH MIGRATION ================ 2536.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 38956500 -170.606 258.2 29.2721 258.2 -263.098 128.37 29.2721 128.37 482.37 GPRESSURE: 38956500 -146.267 241.425 60.5896 151.058 -125.267 231.162 199.655 158.643 394.292 PRESSAVG: 38956500 41.4602 5.1402 5.16058 5.1402 6.17703 15.8209 5.16058 15.8209 9.44123 GPRESSAVG: 38956500 40.0875 6.44655 4.27968 4.16345 5.17573 15.5787 6.90684 15.136 8.73228 TIMING: 38956500 CPU: 2538.29, 0.00983929/step Wall: 2538.29, 0.00983929/step, 30.1834 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38956500 1914.9259 10382.7870 6846.9765 86.5570 -81402.5066 468.2309 0.0000 0.0000 24245.8860 -37457.1434 308.1199 -61703.0294 -37276.7414 309.4960 16.2218 40.9192 348982.6586 19.0262 17.9985 PRESSURE: 38957000 426.837 160.672 -32.4991 160.672 304.972 237.962 -32.4991 237.962 107.162 GPRESSURE: 38957000 500.851 127.314 -42.292 238.277 345.644 128.344 -45.5194 369.522 67.4311 PRESSAVG: 38957000 67.0762 -30.7706 62.7766 -30.7706 -23.8399 -50.522 62.7766 -50.522 1.2712 GPRESSAVG: 38957000 65.8967 -31.7019 64.5108 -28.1806 -23.0684 -50.2041 60.3708 -50.7461 0.747538 TIMING: 38957000 CPU: 2543.23, 0.00986879/step Wall: 2543.23, 0.00986879/step, 30.2725 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38957000 1977.7228 10463.7683 6921.0218 89.6161 -81218.1446 367.7133 0.0000 0.0000 24360.6217 -37037.6805 309.5780 -61398.3022 -36858.6609 310.8184 279.6568 304.6421 348683.4419 14.8358 14.5253 PRESSURE: 38957500 693.525 -343.931 248.276 -343.931 156.634 125.855 248.276 125.855 779.689 GPRESSURE: 38957500 529.527 -237.161 329.991 -235.788 368.62 12.2634 254.989 167.542 765.542 PRESSAVG: 38957500 -28.2611 -44.4949 49.1385 -44.4949 17.2921 25.7376 49.1385 25.7376 -16.2854 GPRESSAVG: 38957500 -27.4563 -44.0773 49.4291 -45.4256 17.795 25.8082 46.3676 24.0493 -17.0994 TIMING: 38957500 CPU: 2548.16, 0.00986488/step Wall: 2548.16, 0.00986487/step, 30.2591 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38957500 1890.6201 10560.2520 6953.9092 97.6515 -81379.6423 500.2798 0.0000 0.0000 24406.6590 -36970.2706 310.1630 -61376.9296 -36789.6053 311.7803 543.2825 554.5629 349617.4100 -9.0848 -8.9203 LDB: ============= START OF LOAD BALANCING ============== 2552.32 LDB: ============== END OF LOAD BALANCING =============== 2552.32 LDB: =============== DONE WITH MIGRATION ================ 2552.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2552.72 LDB: Largest compute 107 load 0.043184 is 13.1% of average load 0.330329 LDB: Average compute 0.012428 is 3.8% of average load 0.330329 LDB: TIME 2552.72 LOAD: AVG 0.330329 MAX 0.357578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2552.72 LOAD: AVG 0.330329 MAX 0.357578 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2552.73 LOAD: AVG 0.330329 MAX 0.349699 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2552.73 LDB: =============== DONE WITH MIGRATION ================ 2552.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 38958000 90.6399 116.894 -74.8594 116.894 -465.273 -242.37 -74.8594 -242.37 156.699 GPRESSURE: 38958000 248.779 -51.9021 24.5915 88.0488 -355 -199.067 -139.883 -175.782 25.6822 PRESSAVG: 38958000 103.157 -45.9191 73.268 -45.9191 -101.402 -31.5523 73.268 -31.5523 15.7465 GPRESSAVG: 38958000 103.485 -47.949 74.2956 -46.5973 -100.564 -31.6073 73.8102 -32.823 16.1621 TIMING: 38958000 CPU: 2553.08, 0.00983452/step Wall: 2553.08, 0.00983452/step, 30.1647 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38958000 1883.6400 10467.2031 6895.3255 89.8407 -81574.5676 596.5776 0.0000 0.0000 24437.5241 -37204.4566 310.5552 -61641.9807 -37017.6978 310.9436 -72.6449 -26.8463 350264.8939 5.8338 6.3613 PRESSURE: 38958500 243.876 41.5487 313.094 41.5487 -99.0323 73.7752 313.094 73.7752 21.622 GPRESSURE: 38958500 420.504 45.9159 120.049 -39.5373 -216.092 64.9446 19.2071 107.781 55.2363 PRESSAVG: 38958500 93.1988 19.0699 89.0285 19.0699 -66.3345 -2.05293 89.0285 -2.05293 8.74772 GPRESSAVG: 38958500 92.5091 17.5939 89.0198 17.9262 -68.7844 -3.04217 88.2652 0.074259 9.79737 TIMING: 38958500 CPU: 2557.98, 0.00981309/step Wall: 2557.98, 0.00981308/step, 30.0975 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38958500 1910.5384 10476.8581 6920.8891 89.7243 -81739.1561 655.3133 0.0000 0.0000 24387.4842 -37298.3487 309.9193 -61685.8328 -37111.4331 309.7896 55.4887 86.5492 350467.8773 11.8707 11.1740 PRESSURE: 38959000 32.4581 -40.701 49.1476 -40.701 -3.84117 -224.025 49.1476 -224.025 279.293 GPRESSURE: 38959000 28.601 -196.265 -13.8455 -124.278 -5.17939 -243.458 -138.957 -207.05 254.918 PRESSAVG: 38959000 4.93984 -8.30518 30.2322 -8.30518 -55.2504 7.33401 30.2322 7.33401 -3.31969 GPRESSAVG: 38959000 4.77544 -10.2221 29.1398 -8.88609 -53.023 6.45366 31.42 7.92558 -4.51348 TIMING: 38959000 CPU: 2562.86, 0.00976233/step Wall: 2562.86, 0.00976233/step, 29.9405 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38959000 1925.1147 10455.2341 6927.1040 97.1922 -81669.1031 678.0370 0.0000 0.0000 24414.6664 -37171.7547 310.2648 -61586.4211 -36983.1292 309.5167 102.6366 92.7799 350741.8380 -17.8768 -17.5870 LDB: ============= START OF LOAD BALANCING ============== 2568 LDB: ============== END OF LOAD BALANCING =============== 2568 LDB: =============== DONE WITH MIGRATION ================ 2568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2568.4 LDB: Largest compute 2651 load 0.041706 is 12.6% of average load 0.330987 LDB: Average compute 0.012490 is 3.8% of average load 0.330987 LDB: TIME 2568.4 LOAD: AVG 0.330987 MAX 0.36587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2568.4 LOAD: AVG 0.330987 MAX 0.36587 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2568.41 LOAD: AVG 0.330987 MAX 0.350668 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2568.41 LDB: =============== DONE WITH MIGRATION ================ 2568.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 38959500 257.541 378.256 -306.777 378.256 -156.319 174.661 -306.777 174.661 -740.892 GPRESSURE: 38959500 154.083 286.257 -287.243 327.756 -51.0677 263.225 -357.077 111.282 -645.29 PRESSAVG: 38959500 58.0182 0.371336 23.1724 0.371336 -74.0741 5.50968 23.1724 5.50968 2.81887 GPRESSAVG: 38959500 56.2921 0.32587 23.5795 -0.921053 -73.6655 6.37726 24.713 6.02297 3.53212 TIMING: 38959500 CPU: 2567.79, 0.00984162/step Wall: 2567.79, 0.00984162/step, 30.1823 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38959500 1946.0182 10477.1807 6871.2533 75.5669 -81603.7412 601.9886 0.0000 0.0000 24500.0475 -37131.6861 311.3498 -61631.7336 -36948.7903 310.4966 -213.2233 -180.7582 349531.1962 -4.4123 -4.6138 PRESSURE: 38960000 123.273 364.365 65.4165 364.365 146.286 636.572 65.4165 636.572 -225.202 GPRESSURE: 38960000 276.387 164.7 20.9559 297.316 91.0971 521.194 176.938 514.645 -243.716 PRESSAVG: 38960000 7.25329 -33.7408 16.1631 -33.7408 -10.239 39.361 16.1631 39.361 -10.122 GPRESSAVG: 38960000 8.10499 -33.567 14.8371 -34.116 -11.2738 37.9607 14.9394 40.6509 -10.6011 TIMING: 38960000 CPU: 2572.67, 0.00976189/step Wall: 2572.67, 0.00976189/step, 29.9365 hours remaining, 3788.250000 MB of memory 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 1907.7991 10515.9825 6925.4732 91.2916 -81452.2950 609.7150 0.0000 0.0000 24155.7547 -37246.2789 306.9745 -61402.0336 -37073.8249 310.3691 14.7856 41.2563 350021.2960 -4.3692 -4.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38960000 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: 38960500 -377.818 -241.704 -67.829 -241.704 199.482 -193.385 -67.829 -193.385 189.247 GPRESSURE: 38960500 -365.327 10.1184 -157.441 -238.885 159.269 -202.456 -56.1417 -239.134 257.392 PRESSAVG: 38960500 -4.51364 -10.655 35.5557 -10.655 -28.4407 32.2245 35.5557 32.2245 11.0068 GPRESSAVG: 38960500 -4.35921 -9.71384 35.3484 -12.5867 -27.0219 31.5735 35.2164 29.6511 12.6932 TIMING: 38960500 CPU: 2577.55, 0.00976733/step Wall: 2577.55, 0.00976732/step, 29.9518 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38960500 1891.8038 10446.7255 6858.8658 89.4495 -81700.8899 796.5829 0.0000 0.0000 24214.0237 -37403.4388 307.7150 -61617.4625 -37236.8565 309.0366 3.6372 17.1112 350361.9821 -7.3158 -6.2293 LDB: ============= START OF LOAD BALANCING ============== 2583.66 LDB: ============== END OF LOAD BALANCING =============== 2583.66 LDB: =============== DONE WITH MIGRATION ================ 2583.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2584.06 LDB: Largest compute 2651 load 0.044165 is 13.4% of average load 0.329220 LDB: Average compute 0.012433 is 3.8% of average load 0.329220 LDB: TIME 2584.06 LOAD: AVG 0.32922 MAX 0.364889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2584.06 LOAD: AVG 0.32922 MAX 0.364889 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2584.06 LOAD: AVG 0.32922 MAX 0.348709 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2584.06 LDB: =============== DONE WITH MIGRATION ================ 2584.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 38961000 -36.0604 -123.277 -68.6096 -123.277 291.396 96.7258 -68.6096 96.7258 382.785 GPRESSURE: 38961000 -77.3896 -187.153 113.376 -148.123 329.006 187.644 -24.1505 -20.9841 404.21 PRESSAVG: 38961000 40.9481 -1.22448 22.2909 -1.22448 -49.544 -0.0463039 22.2909 -0.046304 2.50307 GPRESSAVG: 38961000 41.3887 -2.665 20.4357 -0.250177 -51.3819 2.13951 23.5279 -0.244 2.39693 TIMING: 38961000 CPU: 2582.46, 0.00982179/step Wall: 2582.46, 0.0098218/step, 30.1174 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38961000 1911.2172 10376.5577 6877.8782 85.6529 -81433.8379 616.0828 0.0000 0.0000 24360.9149 -37205.5342 309.5817 -61566.4491 -37027.2776 309.0203 212.7067 218.6089 351305.1306 -2.0309 -2.5321 PRESSURE: 38961500 -87.243 -209.194 -241.343 -209.194 -823.217 -8.33756 -241.343 -8.33756 -28.6407 GPRESSURE: 38961500 -212.478 -63.3854 -249.191 -143.434 -646.147 -24.1181 -277.955 -5.0845 -81.066 PRESSAVG: 38961500 -10.3312 45.7767 71.5055 45.7767 -13.3179 1.32441 71.5055 1.32441 -4.48969 GPRESSAVG: 38961500 -10.6164 45.5518 69.8794 45.6093 -13.1331 -1.71462 71.5687 0.738103 -4.2765 TIMING: 38961500 CPU: 2587.36, 0.00980491/step Wall: 2587.36, 0.00980491/step, 30.0643 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38961500 1899.2936 10334.7685 6902.7851 94.9569 -81538.7118 455.8796 0.0000 0.0000 24530.8795 -37320.1487 311.7416 -61851.0282 -37147.3531 308.3660 -313.0336 -313.2301 348596.3476 -9.3796 -9.3420 PRESSURE: 38962000 132.233 -204.003 -175.52 -204.003 100.096 124.577 -175.52 124.577 -79.561 GPRESSURE: 38962000 99.992 -94.2748 -185.114 -284.975 64.1115 109.551 -220.914 174.547 44.5451 PRESSAVG: 38962000 60.8693 40.4352 -3.36471 40.4352 -54.9762 14.4068 -3.36471 14.4068 -8.27962 GPRESSAVG: 38962000 62.7296 39.5361 -3.21529 39.7097 -56.0618 15.4259 -4.64597 15.201 -6.81907 TIMING: 38962000 CPU: 2592.23, 0.00973595/step Wall: 2592.23, 0.00973595/step, 29.8515 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38962000 1901.7298 10402.5408 6933.5014 84.5382 -81485.1960 555.8371 0.0000 0.0000 24388.9892 -37218.0594 309.9384 -61607.0486 -37033.3928 309.5192 50.9227 69.5495 349912.3000 -0.7955 -0.0504 PRESSURE: 38962500 64.9846 -238.502 -0.307804 -238.502 452.845 62.151 -0.307804 62.151 352.708 GPRESSURE: 38962500 158.471 -200.255 73.8884 -105.179 499.307 162.989 -2.03586 44.4943 279.702 PRESSAVG: 38962500 15.8972 3.529 -30.1334 3.529 48.4585 72.125 -30.1334 72.125 3.22792 GPRESSAVG: 38962500 14.0639 2.44173 -29.8462 5.15907 49.0046 71.8998 -30.7808 73.1278 2.99352 TIMING: 38962500 CPU: 2597.09, 0.00971898/step Wall: 2597.09, 0.00971898/step, 29.7981 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38962500 1894.2692 10563.4605 6903.3236 83.6049 -81187.8063 426.7860 0.0000 0.0000 24572.5499 -36743.8121 312.2712 -61316.3621 -36574.9534 311.1291 290.1793 312.4934 349797.6705 22.5279 22.0207 LDB: ============= START OF LOAD BALANCING ============== 2599.28 LDB: ============== END OF LOAD BALANCING =============== 2599.28 LDB: =============== DONE WITH MIGRATION ================ 2599.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2599.68 LDB: Largest compute 2547 load 0.038379 is 11.6% of average load 0.330272 LDB: Average compute 0.012447 is 3.8% of average load 0.330272 LDB: TIME 2599.68 LOAD: AVG 0.330272 MAX 0.354906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2599.68 LOAD: AVG 0.330272 MAX 0.354906 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2599.69 LOAD: AVG 0.330272 MAX 0.349631 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2599.69 LDB: =============== DONE WITH MIGRATION ================ 2599.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 38963000 50.8376 121.82 -1.7731 121.82 564.077 225.668 -1.7731 225.668 430.333 GPRESSURE: 38963000 266.391 -7.00113 -75.0916 163.459 536.199 223.415 18.8232 92.3466 320.535 PRESSAVG: 38963000 53.4252 14.7448 -23.1088 14.7448 -56.1022 29.8075 -23.1088 29.8075 -34.9712 GPRESSAVG: 38963000 53.4003 14.1345 -22.5812 14.6623 -57.8124 30.3831 -20.1549 29.6579 -33.539 TIMING: 38963000 CPU: 2601.97, 0.00976347/step Wall: 2601.97, 0.00976347/step, 29.9332 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38963000 1934.0274 10449.6091 6922.5793 82.3550 -81199.2743 579.3846 0.0000 0.0000 24612.1007 -36619.2181 312.7738 -61231.3189 -36440.5571 312.1744 348.4158 374.3747 349339.9727 -12.5494 -12.6503 PRESSURE: 38963500 66.6861 73.5041 242.496 73.5041 -148.113 -149.979 242.496 -149.979 -529.365 GPRESSURE: 38963500 6.70251 181.515 122.819 72.3102 -97.8231 -43.624 201.946 -85.3416 -482.574 PRESSAVG: 38963500 13.67 15.8367 20.0791 15.8367 0.114893 47.7291 20.0791 47.7291 14.2722 GPRESSAVG: 38963500 13.3054 17.274 20.9915 13.5624 1.8858 46.8307 21.0874 46.579 12.1383 TIMING: 38963500 CPU: 2606.85, 0.00974875/step Wall: 2606.85, 0.00974875/step, 29.8867 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38963500 1975.0827 10630.7479 6940.6711 100.9544 -81305.1647 495.2637 0.0000 0.0000 24436.1490 -36726.2960 310.5378 -61162.4450 -36555.1379 312.0895 -203.5973 -191.2315 349524.2080 9.3524 9.1098 PRESSURE: 38964000 -253.041 -298.789 115.065 -298.789 348.975 55.235 115.065 55.235 491.008 GPRESSURE: 38964000 -73.547 -297.041 65.1615 -166.51 306.294 36.0952 64.7503 -40.5333 411.208 PRESSAVG: 38964000 -12.6177 -21.9403 -32.7891 -21.9403 51.6769 17.9239 -32.7891 17.9239 -9.07313 GPRESSAVG: 38964000 -13.0276 -21.1042 -32.5462 -20.9972 50.2661 17.7701 -32.9716 18.9489 -11.0544 TIMING: 38964000 CPU: 2611.74, 0.00978528/step Wall: 2611.74, 0.00978528/step, 29.9973 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38964000 1927.0504 10392.7105 6913.4371 80.1016 -81647.4358 746.2090 0.0000 0.0000 24436.3013 -37151.6259 310.5397 -61587.9272 -36967.0747 310.8753 195.6474 214.6514 349083.0841 9.9954 8.7280 LDB: ============= START OF LOAD BALANCING ============== 2614.91 LDB: ============== END OF LOAD BALANCING =============== 2614.91 LDB: =============== DONE WITH MIGRATION ================ 2614.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2615.3 LDB: Largest compute 78 load 0.042124 is 12.8% of average load 0.330303 LDB: Average compute 0.012479 is 3.8% of average load 0.330303 LDB: TIME 2615.31 LOAD: AVG 0.330303 MAX 0.359874 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2615.31 LOAD: AVG 0.330303 MAX 0.359874 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2615.31 LOAD: AVG 0.330303 MAX 0.349845 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2615.31 LDB: =============== DONE WITH MIGRATION ================ 2615.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 38964500 -328.22 47.112 -97.0968 47.112 -55.5565 124.258 -97.0968 124.258 450.964 GPRESSURE: 38964500 -178.014 122.938 -90.3296 124.92 -13.7483 127.224 -249.292 65.225 335.552 PRESSAVG: 38964500 35.8181 3.09998 -17.8826 3.09998 -47.3099 -2.47924 -17.8826 -2.47924 -36.9189 GPRESSAVG: 38964500 34.7977 3.35575 -17.3226 3.72095 -47.2125 -3.7038 -18.2624 -2.06859 -36.7333 TIMING: 38964500 CPU: 2616.63, 0.00977825/step Wall: 2616.63, 0.00977825/step, 29.9744 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38964500 1930.4109 10348.6666 6921.1989 94.9227 -81583.5862 571.3354 0.0000 0.0000 24380.3438 -37336.7080 309.8286 -61717.0519 -37163.1986 310.0536 22.3960 47.9301 349764.2677 -16.1369 -16.3827 PRESSURE: 38965000 190.875 -69.3731 -187.296 -69.3731 -281.63 97.5838 -187.296 97.5838 -478.691 GPRESSURE: 38965000 113.236 -19.8669 -212.875 -155.521 -108.003 146.449 -144.048 -132.814 -538.338 PRESSAVG: 38965000 -3.58958 -20.816 -19.7114 -20.816 -10.8112 -13.6858 -19.7114 -13.6858 12.1944 GPRESSAVG: 38965000 -1.19852 -20.6992 -19.6542 -21.271 -11.6234 -11.2395 -18.772 -14.2126 11.8023 TIMING: 38965000 CPU: 2621.51, 0.00975565/step Wall: 2621.51, 0.00975565/step, 29.9038 hours remaining, 3788.250000 MB of memory 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 1851.7708 10570.5849 6944.2284 94.6731 -81462.0643 472.7951 0.0000 0.0000 24254.3176 -37273.6943 308.2270 -61528.0120 -37089.9967 308.8743 -189.8155 -177.7018 351264.1327 -0.7355 -0.3399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38965000 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: 38965500 737.169 128.31 518.633 128.31 186.486 233.233 518.633 233.233 384.957 GPRESSURE: 38965500 846.088 166.445 479.508 64.6616 276.002 214.328 575.341 365.566 204.786 PRESSAVG: 38965500 56.6447 -61.246 51.4982 -61.246 -48.5351 62.2692 51.4982 62.2692 -5.10036 GPRESSAVG: 38965500 55.9646 -60.3332 52.0481 -62.7049 -46.767 61.1707 50.7406 63.8556 -5.56123 TIMING: 38965500 CPU: 2626.37, 0.00973432/step Wall: 2626.37, 0.00973432/step, 29.837 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38965500 1916.3162 10716.3185 7021.8785 81.1479 -81938.3013 844.3084 0.0000 0.0000 24140.9417 -37217.3900 306.7862 -61358.3317 -37045.4503 309.1466 436.2037 442.2921 348996.3197 1.0031 1.2121 LDB: ============= START OF LOAD BALANCING ============== 2630.51 LDB: ============== END OF LOAD BALANCING =============== 2630.51 LDB: =============== DONE WITH MIGRATION ================ 2630.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2630.9 LDB: Largest compute 107 load 0.041516 is 12.6% of average load 0.330456 LDB: Average compute 0.012441 is 3.8% of average load 0.330456 LDB: TIME 2630.9 LOAD: AVG 0.330456 MAX 0.357691 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2630.9 LOAD: AVG 0.330456 MAX 0.357691 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2630.91 LOAD: AVG 0.330456 MAX 0.349931 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2630.91 LDB: =============== DONE WITH MIGRATION ================ 2630.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 38966000 -41.927 53.2794 213.656 53.2794 137.951 -174.488 213.656 -174.488 -5.54061 GPRESSURE: 38966000 -4.16455 11.9579 192.14 -5.49231 127.804 -158.036 73.3166 -59.6825 24.1732 PRESSAVG: 38966000 -19.5662 -33.138 -10.7726 -33.138 11.2046 5.92929 -10.7726 5.92929 -2.14741 GPRESSAVG: 38966000 -21.076 -35.0817 -12.2825 -31.6869 12.1762 6.86672 -11.2148 7.1782 -2.96789 TIMING: 38966000 CPU: 2631.26, 0.0097685/step Wall: 2631.26, 0.0097685/step, 29.9405 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38966000 1909.2173 10462.7664 6956.5718 87.2791 -81561.2823 751.9912 0.0000 0.0000 24475.6561 -36917.8004 311.0398 -61393.4565 -36740.5963 310.7234 30.1611 49.2710 350200.6573 -3.5030 -3.9559 PRESSURE: 38966500 -266.63 11.6648 327.976 11.6648 98.8328 -64.4603 327.976 -64.4603 -169.202 GPRESSURE: 38966500 -129.234 116.771 217.353 214.683 59.1702 151.909 457.222 -43.3716 -176.231 PRESSAVG: 38966500 -34.1817 -62.9061 26.569 -62.9061 14.2597 12.8816 26.569 12.8816 -25.4892 GPRESSAVG: 38966500 -32.6619 -62.413 26.6283 -63.4878 14.1385 12.9532 27.2241 12.571 -26.5652 TIMING: 38966500 CPU: 2636.15, 0.0097879/step Wall: 2636.15, 0.0097879/step, 29.9986 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38966500 1897.5885 10426.7518 6912.5451 81.8577 -81301.9117 561.9507 0.0000 0.0000 24422.8970 -36998.3208 310.3694 -61421.2179 -36822.2386 311.6305 -112.3329 -82.0984 350268.4168 -15.1371 -15.0295 PRESSURE: 38967000 223.982 47.821 33.7299 47.821 -340.384 -17.1032 33.7299 -17.1032 -77.3956 GPRESSURE: 38967000 249.807 202.155 65.8185 -44.8421 -376.012 4.30849 7.12889 -19.8053 93.1798 PRESSAVG: 38967000 -19.765 -17.496 -34.18 -17.496 22.0455 14.8807 -34.18 14.8807 -35.9998 GPRESSAVG: 38967000 -18.5415 -19.2234 -32.4014 -17.5304 20.0335 15.2034 -36.2937 13.7647 -35.8474 TIMING: 38967000 CPU: 2641.04, 0.00976999/step Wall: 2641.04, 0.00976999/step, 29.9423 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38967000 1907.0764 10479.7875 6913.8392 73.2989 -81293.7348 471.9837 0.0000 0.0000 24210.8496 -37236.8995 307.6746 -61447.7491 -37063.0278 310.7626 -64.5993 -11.0081 350485.9210 -11.2398 -11.4518 LDB: ============= START OF LOAD BALANCING ============== 2646.19 LDB: ============== END OF LOAD BALANCING =============== 2646.19 LDB: =============== DONE WITH MIGRATION ================ 2646.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2646.58 LDB: Largest compute 2547 load 0.042873 is 13.0% of average load 0.329144 LDB: Average compute 0.012481 is 3.8% of average load 0.329144 LDB: TIME 2646.59 LOAD: AVG 0.329144 MAX 0.365548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2646.59 LOAD: AVG 0.329144 MAX 0.365548 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2646.59 LOAD: AVG 0.329144 MAX 0.348673 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2646.59 LDB: =============== DONE WITH MIGRATION ================ 2646.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 38967500 -125.15 -121.458 -121.919 -121.458 707.485 176.997 -121.919 176.997 -581.881 GPRESSURE: 38967500 -27.2585 -74.6602 -304.28 -126.28 532.511 296.793 -3.3392 183.962 -380.266 PRESSAVG: 38967500 14.0825 -74.0159 16.0745 -74.0159 52.4008 -13.0885 16.0745 -13.0885 1.35654 GPRESSAVG: 38967500 13.0435 -73.156 14.9526 -73.4983 55.6224 -12.5588 18.272 -14.7967 0.852071 TIMING: 38967500 CPU: 2645.98, 0.00988253/step Wall: 2645.98, 0.00988253/step, 30.2858 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38967500 1874.2585 10379.9457 6906.4329 85.5098 -81635.0803 634.2073 0.0000 0.0000 24272.4576 -37482.2685 308.4575 -61754.7261 -37306.1615 308.5954 0.1511 41.6621 350407.3176 22.6133 23.1727 PRESSURE: 38968000 -6.19276 19.6108 164.673 19.6108 361.18 -41.3163 164.673 -41.3163 95.499 GPRESSURE: 38968000 103.884 90.3717 253.144 -62.7219 386.009 -31.5862 187.128 -4.38784 39.7233 PRESSAVG: 38968000 32.5333 -12.6256 36.0823 -12.6256 4.31688 20.1911 36.0823 20.1911 -23.6927 GPRESSAVG: 38968000 30.5696 -13.6343 37.0733 -9.32448 4.35685 19.3894 34.4381 21.6823 -24.045 TIMING: 38968000 CPU: 2650.86, 0.00976946/step Wall: 2650.86, 0.00976946/step, 29.938 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38968000 1870.3094 10359.5411 6904.4857 91.2190 -81368.4980 553.5156 0.0000 0.0000 24385.6955 -37203.7316 309.8966 -61589.4272 -37023.1510 309.1114 150.1621 176.5387 350441.6202 4.3858 3.6271 PRESSURE: 38968500 240.921 147.71 -81.153 147.71 457.435 126.544 -81.153 126.544 300.497 GPRESSURE: 38968500 376.822 205.618 -170.27 293.848 348.089 119.71 -178.675 134.682 348.649 PRESSAVG: 38968500 43.4564 47.8329 63.6895 47.8329 -46.2916 13.4887 63.6895 13.4887 -22.861 GPRESSAVG: 38968500 42.872 47.6977 64.0694 44.7244 -45.6812 12.401 60.7617 12.2351 -21.2743 TIMING: 38968500 CPU: 2655.72, 0.00971086/step Wall: 2655.72, 0.00971086/step, 29.757 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38968500 1877.4729 10449.4445 6958.9374 96.1365 -81585.1887 615.1571 0.0000 0.0000 24181.1924 -37406.8477 307.2977 -61588.0402 -37224.5150 308.7726 332.9510 357.8536 349815.5373 -8.5654 -8.0279 LDB: ============= START OF LOAD BALANCING ============== 2661.83 LDB: ============== END OF LOAD BALANCING =============== 2661.83 LDB: =============== DONE WITH MIGRATION ================ 2661.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2662.22 LDB: Largest compute 2466 load 0.043010 is 13.1% of average load 0.327788 LDB: Average compute 0.012423 is 3.8% of average load 0.327788 LDB: TIME 2662.22 LOAD: AVG 0.327788 MAX 0.357883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2662.22 LOAD: AVG 0.327788 MAX 0.357883 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2662.23 LOAD: AVG 0.327788 MAX 0.347238 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2662.23 LDB: =============== DONE WITH MIGRATION ================ 2662.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 38969000 -334.108 -501.547 520.435 -501.547 458.293 289.926 520.435 289.926 -264.18 GPRESSURE: 38969000 -273.822 -450.882 565.117 -371.445 440.508 329.705 420.188 156.412 -245.384 PRESSAVG: 38969000 -49.1335 4.81234 33.7284 4.81234 -2.81202 4.90784 33.7284 4.90784 0.0373724 GPRESSAVG: 38969000 -48.2785 6.63326 33.7982 4.49883 -1.98453 5.48255 35.0463 5.53549 -1.26072 TIMING: 38969000 CPU: 2660.63, 0.00981575/step Wall: 2660.63, 0.00981575/step, 30.0771 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38969000 1889.4988 10493.7456 6905.3750 88.2506 -82049.6243 830.8583 0.0000 0.0000 24505.3489 -37336.5471 311.4172 -61841.8960 -37162.9531 308.8734 -46.6649 -26.2328 350106.8195 -17.3027 -17.1746 PRESSURE: 38969500 -517.595 139.506 -64.2474 139.506 -817.349 93.0348 -64.2474 93.0348 -0.427313 GPRESSURE: 38969500 -463.174 114.577 -99.6073 55.4535 -711.089 139.092 -126.289 229.906 -57.3306 PRESSAVG: 38969500 -4.26956 35.2229 -13.8475 35.2229 -14.9424 -9.50274 -13.8475 -9.50274 -1.53057 GPRESSAVG: 38969500 -4.2895 34.6627 -13.6193 33.2551 -15.5296 -9.46534 -13.6245 -11.2613 -1.50037 TIMING: 38969500 CPU: 2665.54, 0.00982638/step Wall: 2665.54, 0.00982638/step, 30.1083 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38969500 2014.2429 10418.7549 6922.7296 84.9078 -81094.5525 349.6766 0.0000 0.0000 24383.2266 -36921.0140 309.8652 -61304.2407 -36742.0845 310.2848 -445.1238 -410.5312 349655.6144 -6.9142 -7.1065 PRESSURE: 38970000 -277.242 300.694 140.707 300.694 -100.245 -51.5256 140.707 -51.5256 -304.425 GPRESSURE: 38970000 -393.763 318.163 242.532 258.859 2.86493 -302.975 304.704 24.1686 -234.384 PRESSAVG: 38970000 -8.65083 -9.17046 -0.0580857 -9.17046 -31.7611 -55.0063 -0.0580856 -55.0063 -2.12803 GPRESSAVG: 38970000 -9.12432 -9.0547 -0.603116 -8.26649 -32.016 -57.0458 -2.45321 -54.9518 -1.24508 TIMING: 38970000 CPU: 2670.44, 0.00980468/step Wall: 2670.44, 0.00980468/step, 30.0405 hours remaining, 3788.250000 MB of memory 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 1945.7498 10349.7811 6898.3786 91.7782 -81494.7719 576.2253 0.0000 0.0000 24328.2673 -37304.5916 309.1668 -61632.8589 -37132.4642 309.9383 -227.3040 -208.4275 350099.1379 -14.1800 -14.1285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38970000 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: 38970500 -578.362 205.698 -41.1087 205.698 57.4641 19.7932 -41.1087 19.7932 0.48255 GPRESSURE: 38970500 -495.347 384.246 -193.16 225.249 9.06664 -12.5374 138.965 21.1816 -5.01866 PRESSAVG: 38970500 -44.9596 20.1468 -21.4921 20.1468 16.64 21.8406 -21.4921 21.8406 -3.37371 GPRESSAVG: 38970500 -44.0995 19.1954 -22.1517 21.4261 13.6968 22.5916 -21.2778 21.7303 -3.34663 TIMING: 38970500 CPU: 2675.37, 0.00985283/step Wall: 2675.37, 0.00985283/step, 30.1866 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38970500 1905.0555 10606.5023 6912.9321 71.8192 -81615.4598 661.0073 0.0000 0.0000 24436.5001 -37021.6432 310.5422 -61458.1433 -36844.6885 310.4421 -173.4717 -163.7663 349635.6721 -10.5644 -11.2498 LDB: ============= START OF LOAD BALANCING ============== 2677.56 LDB: ============== END OF LOAD BALANCING =============== 2677.56 LDB: =============== DONE WITH MIGRATION ================ 2677.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2677.95 LDB: Largest compute 78 load 0.045318 is 13.7% of average load 0.329930 LDB: Average compute 0.012472 is 3.8% of average load 0.329930 LDB: TIME 2677.96 LOAD: AVG 0.32993 MAX 0.359483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2677.96 LOAD: AVG 0.32993 MAX 0.359483 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2677.96 LOAD: AVG 0.32993 MAX 0.349524 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2677.97 LDB: =============== DONE WITH MIGRATION ================ 2677.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 38971000 -848.419 386.254 30.2447 386.254 642.835 -99.4738 30.2447 -99.4738 444.661 GPRESSURE: 38971000 -597.362 88.0557 -35.0209 250.259 541.697 -226.393 282.017 -64.0901 416.618 PRESSAVG: 38971000 9.81383 45.4654 -21.4267 45.4654 -10.5798 -33.312 -21.4267 -33.312 18.4425 GPRESSAVG: 38971000 9.03569 44.7805 -22.7752 45.0595 -10.9208 -32.5153 -20.3296 -33.127 17.0861 TIMING: 38971000 CPU: 2680.3, 0.00985639/step Wall: 2680.3, 0.00985639/step, 30.1962 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38971000 1910.7213 10506.0412 6969.2506 101.9664 -81653.0821 669.0796 0.0000 0.0000 24332.9815 -37163.0416 309.2267 -61496.0231 -36984.9438 310.7852 79.6922 120.3175 349622.2601 5.8922 5.0670 PRESSURE: 38971500 31.759 122.088 -240.406 122.088 79.7525 -52.3833 -240.406 -52.3833 -423.797 GPRESSURE: 38971500 -53.9272 70.7218 -167.041 127.343 60.3892 -48.2715 6.51559 92.236 -281.878 PRESSAVG: 38971500 7.80309 1.30151 2.949 1.30151 29.943 -23.6533 2.949 -23.6533 10.9959 GPRESSAVG: 38971500 8.42396 2.54817 5.05599 2.10724 30.019 -22.057 3.54003 -21.0018 11.04 TIMING: 38971500 CPU: 2685.23, 0.00985976/step Wall: 2685.23, 0.00985976/step, 30.2051 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38971500 1921.4170 10463.6777 6919.3988 97.4969 -81716.6185 674.6277 0.0000 0.0000 24513.1222 -37126.8781 311.5159 -61640.0004 -36951.1526 310.2276 -104.0951 -91.8054 350794.0463 16.2473 16.4943 PRESSURE: 38972000 -116.381 50.6388 -400.468 50.6388 213.968 -107.344 -400.468 -107.344 -167.551 GPRESSURE: 38972000 50.3842 26.3265 -387.689 101.031 199.157 -168.945 -562.286 -127.988 -295.718 PRESSAVG: 38972000 -21.8356 2.77015 -19.2809 2.77015 22.6008 -88.8254 -19.2809 -88.8254 -9.52566 GPRESSAVG: 38972000 -22.8424 -0.755539 -19.2533 4.53877 23.9722 -88.8332 -19.5402 -90.8947 -9.15164 TIMING: 38972000 CPU: 2690.13, 0.00980438/step Wall: 2690.13, 0.00980438/step, 30.0341 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38972000 1886.9123 10503.0825 6879.8748 90.0551 -81583.7882 448.3728 0.0000 0.0000 24443.5458 -37331.9448 310.6318 -61775.4906 -37160.5984 310.3583 -23.3214 -15.3922 349241.9615 -2.9201 -2.6739 LDB: ============= START OF LOAD BALANCING ============== 2693.29 LDB: ============== END OF LOAD BALANCING =============== 2693.29 LDB: =============== DONE WITH MIGRATION ================ 2693.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2693.68 LDB: Largest compute 2514 load 0.044581 is 13.5% of average load 0.330938 LDB: Average compute 0.012475 is 3.8% of average load 0.330938 LDB: TIME 2693.69 LOAD: AVG 0.330938 MAX 0.363696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2693.69 LOAD: AVG 0.330938 MAX 0.363696 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2693.69 LOAD: AVG 0.330938 MAX 0.350641 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2693.69 LDB: =============== DONE WITH MIGRATION ================ 2693.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 38972500 -392.48 -89.1652 -155.712 -89.1652 339.719 -13.7926 -155.712 -13.7926 387.338 GPRESSURE: 38972500 -353.398 -120.146 -178.742 -162.966 385.274 -145.629 -5.73458 -64.5904 312.154 PRESSAVG: 38972500 -14.6573 -51.5817 -18.1707 -51.5817 18.1507 -13.0765 -18.1707 -13.0765 2.71031 GPRESSAVG: 38972500 -13.0367 -50.9281 -18.6083 -52.8387 17.2998 -11.1858 -17.2006 -14.0764 2.17113 TIMING: 38972500 CPU: 2695.03, 0.00980232/step Wall: 2695.03, 0.00980233/step, 30.0264 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38972500 1875.9312 10427.5244 6976.5640 92.6731 -81576.5944 475.2515 0.0000 0.0000 24523.1296 -37205.5206 311.6431 -61728.6502 -37021.3780 309.0378 111.5255 114.6767 348942.0328 2.0679 2.1448 PRESSURE: 38973000 360.461 228.469 -317.187 228.469 -16.2634 80.7665 -317.187 80.7665 -19.3145 GPRESSURE: 38973000 374.89 89.5206 -253.461 202.751 -32.8613 115.966 -240.325 -232.038 16.1731 PRESSAVG: 38973000 45.7712 -44.932 -17.9631 -44.932 -44.3817 -22.8111 -17.9631 -22.8111 -6.18925 GPRESSAVG: 38973000 43.8863 -44.6702 -18.7682 -46.5062 -42.5324 -23.57 -17.592 -20.7049 -5.81051 TIMING: 38973000 CPU: 2699.93, 0.00980482/step Wall: 2699.93, 0.00980482/step, 30.0327 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38973000 1902.3732 10393.9587 6888.2111 98.4221 -81602.1260 589.2165 0.0000 0.0000 24427.1329 -37302.8115 310.4232 -61729.9443 -37131.6557 309.4251 108.2945 119.4007 349104.6890 -1.5999 -1.4856 PRESSURE: 38973500 99.4808 -150.281 292.888 -150.281 -181.031 -84.3033 292.888 -84.3033 67.0744 GPRESSURE: 38973500 219.883 126.201 288.176 -269.881 -131.656 -105.989 319.387 56.6352 -79.7587 PRESSAVG: 38973500 46.353 7.04093 3.0856 7.04093 -69.9565 -4.5972 3.0856 -4.5972 21.0435 GPRESSAVG: 38973500 47.034 7.9917 1.17958 9.30845 -70.8984 -2.82655 3.38929 -4.83606 23.1611 TIMING: 38973500 CPU: 2704.83, 0.0098035/step Wall: 2704.83, 0.0098035/step, 30.0273 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38973500 1891.2644 10415.6008 6896.6080 87.3472 -81415.7298 566.8085 0.0000 0.0000 24144.7794 -37413.3214 306.8350 -61558.1008 -37243.8788 309.4349 -4.8254 2.8229 348979.0017 -0.8534 -0.2344 LDB: ============= START OF LOAD BALANCING ============== 2708.97 LDB: ============== END OF LOAD BALANCING =============== 2708.97 LDB: =============== DONE WITH MIGRATION ================ 2708.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2709.36 LDB: Largest compute 2547 load 0.042487 is 12.9% of average load 0.330025 LDB: Average compute 0.012469 is 3.8% of average load 0.330025 LDB: TIME 2709.36 LOAD: AVG 0.330025 MAX 0.359999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2709.37 LOAD: AVG 0.330025 MAX 0.359999 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2709.37 LOAD: AVG 0.330025 MAX 0.349336 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2709.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2709.37 PRESSURE: 38974000 58.0378 228.39 -73.4623 228.39 221.585 -97.5554 -73.4623 -97.5554 364.178 GPRESSURE: 38974000 -33.1553 92.9835 -151.786 42.4403 314.312 -38.856 -24.5301 -127.52 412.322 PRESSAVG: 38974000 -14.8053 -44.4641 -0.435411 -44.4641 21.151 -12.8649 -0.435411 -12.8649 -7.60498 GPRESSAVG: 38974000 -16.6941 -44.5683 0.418016 -45.4482 22.9363 -11.184 -1.66434 -14.2741 -6.4904 TIMING: 38974000 CPU: 2709.73, 0.00978399/step Wall: 2709.73, 0.00978399/step, 29.9662 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38974000 1895.4687 10546.3690 6893.3864 86.9926 -81488.7000 532.1971 0.0000 0.0000 24286.1861 -37248.1001 308.6320 -61534.2862 -37076.2594 308.9100 214.6000 231.1596 349396.8073 -0.4198 -0.0827 PRESSURE: 38974500 -502.53 -310.057 -18.9902 -310.057 -896.043 -160.231 -18.9902 -160.231 -412.333 GPRESSURE: 38974500 -459.088 -234.695 -0.660871 -420.829 -884.735 -239.496 -2.10927 -215.844 -364.947 PRESSAVG: 38974500 23.1092 -78.3491 -17.6388 -78.3491 -3.59646 -19.8074 -17.6388 -19.8074 5.36128 GPRESSAVG: 38974500 23.6237 -79.0102 -19.1157 -78.446 -2.22777 -20.3819 -16.2664 -19.3167 5.51338 TIMING: 38974500 CPU: 2714.64, 0.00983665/step Wall: 2714.64, 0.00983665/step, 30.1261 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38974500 1927.2703 10304.4060 6913.8255 98.6962 -81187.0032 240.1319 0.0000 0.0000 24333.0759 -37369.5974 309.2279 -61702.6733 -37188.0845 309.0604 -603.6355 -569.5898 350149.0461 8.2914 8.9698 PRESSURE: 38975000 138.562 -1.10388 115.093 -1.10388 356.163 430.816 115.093 430.816 12.0769 GPRESSURE: 38975000 324.353 47.9132 71.0458 61.0885 264.776 329.992 -108.991 245.421 -75.7837 PRESSAVG: 38975000 3.82133 -15.8451 3.24428 -15.8451 -27.9934 -35.9085 3.24428 -35.9085 -7.42478 GPRESSAVG: 38975000 7.2253 -16.3234 3.00049 -14.1903 -29.9664 -36.7255 4.61112 -35.837 -8.68046 TIMING: 38975000 CPU: 2719.55, 0.00980284/step Wall: 2719.55, 0.00980284/step, 30.0212 hours remaining, 3788.250000 MB of memory 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 1922.0849 10357.4780 6941.1057 88.6043 -81317.7530 503.6319 0.0000 0.0000 24232.1162 -37272.7320 307.9449 -61504.8482 -37102.9456 308.9408 168.9339 171.1154 350457.1131 -10.5323 -10.4739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38975000 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 LDB: ============= START OF LOAD BALANCING ============== 2724.69 LDB: ============== END OF LOAD BALANCING =============== 2724.69 LDB: =============== DONE WITH MIGRATION ================ 2724.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2725.08 LDB: Largest compute 2547 load 0.041506 is 12.6% of average load 0.328407 LDB: Average compute 0.012438 is 3.8% of average load 0.328407 LDB: TIME 2725.09 LOAD: AVG 0.328407 MAX 0.358496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2725.09 LOAD: AVG 0.328407 MAX 0.358496 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2725.09 LOAD: AVG 0.328407 MAX 0.347697 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2725.09 LDB: =============== DONE WITH MIGRATION ================ 2725.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 38975500 76.9203 34.6229 -24.7661 34.6229 323.721 -317.807 -24.7661 -317.807 -410.154 GPRESSURE: 38975500 130.092 -47.5718 -33.5854 -104.926 334.167 -365.935 -10.9906 -241.064 -350.376 PRESSAVG: 38975500 -14.08 -4.88602 -28.2111 -4.88602 -6.07639 9.68565 -28.2111 9.68565 7.41333 GPRESSAVG: 38975500 -14.7959 -5.38278 -27.4977 -6.02507 -4.96122 9.36726 -28.5542 10.3039 7.53329 TIMING: 38975500 CPU: 2724.47, 0.00984108/step Wall: 2724.47, 0.00984108/step, 30.137 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38975500 1898.5681 10331.7179 6903.7826 89.1644 -81410.0000 556.4279 0.0000 0.0000 24284.6773 -37345.6617 308.6128 -61630.3391 -37165.6979 309.3367 -3.1710 37.9610 351032.3391 -4.2477 -4.0746 PRESSURE: 38976000 129.613 -169.831 -232.719 -169.831 249.894 -47.6309 -232.719 -47.6309 -176.722 GPRESSURE: 38976000 42.8454 -136.625 -132.745 -29.4113 277.708 -117.798 -410.799 -17.5087 -82.3952 PRESSAVG: 38976000 17.1691 -3.57832 -52.7915 -3.57832 -4.49127 18.005 -52.7915 18.005 -30.8301 GPRESSAVG: 38976000 18.7487 -4.70505 -53.8632 -4.44143 -5.61889 16.8961 -54.6309 17.617 -30.109 TIMING: 38976000 CPU: 2729.35, 0.00976676/step Wall: 2729.35, 0.00976676/step, 29.908 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38976000 1828.2214 10395.9979 6958.1127 96.8614 -81423.7036 476.9090 0.0000 0.0000 24344.1280 -37323.4732 309.3683 -61667.6012 -37139.1877 310.1532 67.5949 79.3861 350795.9405 -6.0508 -5.6597 PRESSURE: 38976500 -63.7637 54.7202 -12.1605 54.7202 -349.814 -63.8037 -12.1605 -63.8037 -132.719 GPRESSURE: 38976500 -172.388 18.5289 19.2915 26.5666 -343.232 13.7309 273.23 27.7343 -48.7282 PRESSAVG: 38976500 41.4431 -30.1393 52.6833 -30.1393 4.56084 13.5735 52.6833 13.5735 -5.72785 GPRESSAVG: 38976500 41.8138 -29.8541 53.2797 -28.9877 3.77497 14.291 54.3089 13.9752 -5.79034 TIMING: 38976500 CPU: 2734.22, 0.00973971/step Wall: 2734.22, 0.00973971/step, 29.8238 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38976500 1892.3454 10251.3000 6925.7091 92.3600 -81454.5243 632.9894 0.0000 0.0000 24420.7219 -37239.0986 310.3417 -61659.8205 -37065.5667 309.2320 -182.0989 -188.1159 350815.0328 13.4254 13.2662 LDB: ============= START OF LOAD BALANCING ============== 2740.33 LDB: ============== END OF LOAD BALANCING =============== 2740.33 LDB: =============== DONE WITH MIGRATION ================ 2740.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2740.72 LDB: Largest compute 95 load 0.040332 is 12.2% of average load 0.329397 LDB: Average compute 0.012474 is 3.8% of average load 0.329397 LDB: TIME 2740.73 LOAD: AVG 0.329397 MAX 0.361854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2740.73 LOAD: AVG 0.329397 MAX 0.361854 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2740.73 LOAD: AVG 0.329397 MAX 0.348978 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2740.73 LDB: =============== DONE WITH MIGRATION ================ 2740.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 38977000 -921.313 -145.212 164.152 -145.212 -74.7684 -11.131 164.152 -11.131 -171.896 GPRESSURE: 38977000 -928.587 -170.129 210.947 -145.594 -1.01537 -24.9833 202.229 73.8795 -158.92 PRESSAVG: 38977000 -14.0337 -0.508402 65.6978 -0.508402 13.1657 7.75593 65.6978 7.75593 -1.10258 GPRESSAVG: 38977000 -14.3121 0.149969 64.1642 -2.08533 14.8675 10.4528 64.9037 7.71148 -1.72128 TIMING: 38977000 CPU: 2739.13, 0.00982967/step Wall: 2739.13, 0.00982968/step, 30.0979 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38977000 1949.1560 10405.9308 6878.4516 104.0971 -81306.2202 482.2656 0.0000 0.0000 24459.9148 -37026.4044 310.8398 -61486.3192 -36854.7796 310.2083 -389.3258 -362.8407 351648.5226 -0.6569 -0.3886 PRESSURE: 38977500 243.75 -103.002 196.958 -103.002 -167.095 246.993 196.958 246.993 10.4941 GPRESSURE: 38977500 301.405 -182.931 79.4006 11.0101 -194.337 235.498 172.567 264.822 41.6849 PRESSAVG: 38977500 5.70041 -67.0584 -10.7815 -67.0584 -72.3033 7.02331 -10.7815 7.02331 -7.11977 GPRESSAVG: 38977500 5.22003 -67.0084 -10.1846 -67.0713 -72.9598 6.49547 -11.6829 8.7428 -7.0864 TIMING: 38977500 CPU: 2744.02, 0.00977454/step Wall: 2744.02, 0.00977454/step, 29.9277 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38977500 1889.9667 10491.2569 6934.3454 101.5855 -81408.4696 630.5282 0.0000 0.0000 24244.7516 -37116.0353 308.1055 -61360.7869 -36945.8812 309.7834 29.0497 49.5842 350420.3559 -24.5742 -24.9421 PRESSURE: 38978000 -176.622 -141.598 -299.11 -141.598 -238.212 -79.2343 -299.11 -79.2343 18.3801 GPRESSURE: 38978000 -60.8722 -264.368 -321.06 -187.737 -216.679 -131.507 -155.404 -177.34 -35.3162 PRESSAVG: 38978000 30.9823 -10.1958 27.4952 -10.1958 -62.1185 -85.1415 27.4952 -85.1415 28.4022 GPRESSAVG: 38978000 31.9311 -12.0703 25.7967 -11.7256 -62.9122 -86.3799 27.6536 -84.1013 28.5083 TIMING: 38978000 CPU: 2748.9, 0.00976435/step Wall: 2748.9, 0.00976435/step, 29.8952 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38978000 1898.6932 10429.2130 6939.8595 90.9482 -81193.1661 379.0721 0.0000 0.0000 24251.2491 -37204.1310 308.1880 -61455.3801 -37030.1105 310.1981 -132.1512 -104.2891 350686.8055 -0.9113 -0.8243 PRESSURE: 38978500 268.061 -139.846 -183.112 -139.846 234.293 -244.921 -183.112 -244.921 -104.789 GPRESSURE: 38978500 383.833 -139.789 23.3331 -120.416 148.712 -214.271 -190.864 -307.62 -81.8842 PRESSAVG: 38978500 -4.38559 -1.54131 74.1822 -1.54131 9.00135 10.0674 74.1822 10.0674 4.6662 GPRESSAVG: 38978500 -4.70697 -1.71131 75.8504 -1.2101 9.10685 11.5728 75.9094 10.8797 3.80248 TIMING: 38978500 CPU: 2753.79, 0.00977086/step Wall: 2753.79, 0.00977087/step, 29.9138 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38978500 1854.2091 10391.5280 6869.7623 84.6704 -81628.0862 605.2184 0.0000 0.0000 24263.7950 -37558.9029 308.3475 -61822.6979 -37386.5825 309.6589 132.5219 150.2204 348715.7934 3.0940 2.7341 LDB: ============= START OF LOAD BALANCING ============== 2755.98 LDB: ============== END OF LOAD BALANCING =============== 2755.98 LDB: =============== DONE WITH MIGRATION ================ 2755.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2756.37 LDB: Largest compute 2547 load 0.041866 is 12.7% of average load 0.330100 LDB: Average compute 0.012495 is 3.8% of average load 0.330100 LDB: TIME 2756.37 LOAD: AVG 0.3301 MAX 0.355859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2756.38 LOAD: AVG 0.3301 MAX 0.355859 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2756.38 LOAD: AVG 0.3301 MAX 0.349255 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2756.38 LDB: =============== DONE WITH MIGRATION ================ 2756.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 38979000 -32.6875 201.677 -56.2461 201.677 -202.939 -185.481 -56.2461 -185.481 146.547 GPRESSURE: 38979000 -2.37446 226.485 113.89 201.166 -206.051 -284.824 -25.159 -138.317 152.451 PRESSAVG: 38979000 8.03532 -16.5786 23.3301 -16.5786 -27.4229 9.18766 23.3301 9.18766 -10.577 GPRESSAVG: 38979000 7.62443 -17.5696 25.1382 -18.0423 -29.5001 8.76075 24.8006 9.54639 -10.4049 TIMING: 38979000 CPU: 2758.69, 0.00979648/step Wall: 2758.69, 0.00979648/step, 29.9908 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38979000 1922.1355 10415.5468 6878.2924 80.6771 -81797.6390 564.3944 0.0000 0.0000 24291.2633 -37645.3295 308.6965 -61936.5928 -37455.8542 307.9365 -29.6929 -18.6583 349558.2344 -9.9882 -10.7602 PRESSURE: 38979500 -26.3367 -93.4085 -265.641 -93.4085 -193.234 90.003 -265.641 90.003 677.206 GPRESSURE: 38979500 53.3394 -129.933 -198.306 -5.48041 -98.49 -10.4608 -150.324 177.858 521.604 PRESSAVG: 38979500 -25.2788 4.66291 35.1082 4.66291 42.6929 10.99 35.1082 10.99 -0.795236 GPRESSAVG: 38979500 -25.0789 5.31085 33.7586 3.37716 41.3309 8.5153 36.0912 13.2485 0.20628 TIMING: 38979500 CPU: 2763.59, 0.00981377/step Wall: 2763.59, 0.00981377/step, 30.0424 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38979500 1906.7853 10233.1247 6825.4353 107.9412 -81634.3873 620.9445 0.0000 0.0000 24469.1222 -37471.0340 310.9568 -61940.1563 -37302.9058 309.4556 152.5452 158.8179 349036.0758 5.5396 5.4861 PRESSURE: 38980000 704.076 55.7338 -36.5687 55.7338 334.891 29.5755 -36.5687 29.5755 511.375 GPRESSURE: 38980000 582.648 -155.034 26.6486 83.4886 366.95 20.0045 -9.00931 -18.3332 621.793 PRESSAVG: 38980000 27.1725 -13.1761 29.2884 -13.1761 -1.02866 18.0495 29.2884 18.0495 -6.51776 GPRESSAVG: 38980000 27.9484 -13.1401 31.7471 -14.0382 -3.08997 18.3941 28.5978 15.8918 -5.40553 TIMING: 38980000 CPU: 2768.52, 0.00984617/step Wall: 2768.52, 0.00984617/step, 30.1402 hours remaining, 3788.250000 MB of memory 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 1822.7313 10332.5866 6940.5959 98.6315 -81525.5694 554.4822 0.0000 0.0000 24552.8110 -37223.7309 312.0203 -61776.5419 -37047.2913 309.2280 516.7807 523.7971 349507.0232 6.5420 6.4843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38980000 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 LDB: ============= START OF LOAD BALANCING ============== 2771.71 LDB: ============== END OF LOAD BALANCING =============== 2771.71 LDB: =============== DONE WITH MIGRATION ================ 2771.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2772.11 LDB: Largest compute 2547 load 0.041238 is 12.5% of average load 0.330861 LDB: Average compute 0.012500 is 3.8% of average load 0.330861 LDB: TIME 2772.11 LOAD: AVG 0.330861 MAX 0.366745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2772.11 LOAD: AVG 0.330861 MAX 0.366745 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2772.12 LOAD: AVG 0.330861 MAX 0.350497 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2772.12 LDB: =============== DONE WITH MIGRATION ================ 2772.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 38980500 -1.79027 75.2511 -198.902 75.2511 -635.912 -82.9809 -198.902 -82.9809 -426.072 GPRESSURE: 38980500 -4.46859 127.071 -159.738 209.397 -588.566 -232.071 -338.201 -209.201 -382.643 PRESSAVG: 38980500 36.8878 15.5927 -7.90011 15.5927 -81.243 34.7703 -7.90011 34.7703 32.8021 GPRESSAVG: 38980500 36.9426 16.5749 -7.94605 17.051 -81.2254 35.0706 -9.38492 37.7321 33.9738 TIMING: 38980500 CPU: 2773.44, 0.00985249/step Wall: 2773.44, 0.00985249/step, 30.1582 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38980500 1948.8547 10478.2243 6918.0489 87.6727 -81580.4938 727.8699 0.0000 0.0000 24507.6946 -36912.1288 311.4470 -61419.8233 -36728.9757 310.3909 -354.5913 -325.2259 349614.6340 -3.8510 -3.4363 PRESSURE: 38981000 336.408 650.089 -355.603 650.089 151.729 -218.458 -355.603 -218.458 304.168 GPRESSURE: 38981000 430.226 492.334 -331.788 417.123 47.1533 -304.32 -170.845 -331.167 350.237 PRESSAVG: 38981000 -8.30748 47.6064 -26.8351 47.6064 8.48769 -37.7737 -26.8351 -37.7737 32.6255 GPRESSAVG: 38981000 -7.51513 49.3302 -28.2852 49.1891 9.99904 -37.2994 -26.3819 -39.2285 31.1929 TIMING: 38981000 CPU: 2778.36, 0.00982887/step Wall: 2778.36, 0.00982888/step, 30.0845 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38981000 1955.5407 10580.9895 6870.2020 76.1395 -81411.8289 490.9535 0.0000 0.0000 24616.2058 -36821.7979 312.8259 -61438.0037 -36644.5251 311.7909 264.1017 275.8722 348883.4373 10.9352 11.2256 PRESSURE: 38981500 -15.6043 -128.786 -180.802 -128.786 -332.576 -90.9711 -180.802 -90.9711 -66.4612 GPRESSURE: 38981500 -46.1463 71.628 -29.4538 -180.753 -233.254 -65.0328 -25.3186 -95.8339 -50.3506 PRESSAVG: 38981500 12.0207 0.193039 -4.15723 0.193039 -71.5116 -26.6375 -4.15723 -26.6375 -19.2223 GPRESSAVG: 38981500 11.6238 1.83882 -3.75403 -0.0548177 -73.4631 -27.6909 -1.97806 -26.9556 -18.5493 TIMING: 38981500 CPU: 2783.24, 0.00976501/step Wall: 2783.24, 0.00976501/step, 29.8877 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38981500 1930.2918 10468.4063 6913.6162 91.2193 -81119.5038 311.8636 0.0000 0.0000 24453.4120 -36950.6945 310.7571 -61404.1065 -36771.6158 311.1956 -138.2139 -109.9168 350244.5906 -26.2377 -26.7962 LDB: ============= START OF LOAD BALANCING ============== 2787.37 LDB: ============== END OF LOAD BALANCING =============== 2787.37 LDB: =============== DONE WITH MIGRATION ================ 2787.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2787.77 LDB: Largest compute 2601 load 0.041394 is 12.5% of average load 0.332013 LDB: Average compute 0.012482 is 3.8% of average load 0.332013 LDB: TIME 2787.77 LOAD: AVG 0.332013 MAX 0.358389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2787.78 LOAD: AVG 0.332013 MAX 0.358389 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2787.78 LOAD: AVG 0.332013 MAX 0.351515 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2787.78 LDB: =============== DONE WITH MIGRATION ================ 2787.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 38982000 520.565 320.779 104.736 320.779 -52.2179 5.80205 104.736 5.80205 482.645 GPRESSURE: 38982000 507.809 406.898 75.563 243.762 144.121 181.689 -59.7082 66.2115 312.089 PRESSAVG: 38982000 12.8178 12.8068 -5.54058 12.8068 -43.8112 -56.2769 -5.54058 -56.2769 -11.1007 GPRESSAVG: 38982000 12.0808 11.907 -5.52892 11.4887 -42.9614 -54.9984 -6.30743 -56.8099 -10.8064 TIMING: 38982000 CPU: 2788.12, 0.00976405/step Wall: 2788.12, 0.00976405/step, 29.8834 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38982000 1926.5839 10480.8593 6851.3884 99.6414 -81507.2667 530.9058 0.0000 0.0000 24481.8409 -37136.0470 311.1184 -61617.8879 -36958.6973 311.0853 316.9974 321.3396 349379.8961 -14.0314 -13.8957 PRESSURE: 38982500 -172.955 118.265 -232.241 118.265 145.988 -344.445 -232.241 -344.445 -774.716 GPRESSURE: 38982500 -58.9184 122.173 -382.385 143.501 70.7446 -367.542 -196.262 -302.342 -686.394 PRESSAVG: 38982500 30.21 -7.55905 -27.9438 -7.55905 -70.9107 36.2941 -27.9438 36.2941 -27.5946 GPRESSAVG: 38982500 29.872 -5.70413 -27.7484 -6.32609 -71.393 35.0736 -26.6176 36.9295 -26.9673 TIMING: 38982500 CPU: 2793.03, 0.00982267/step Wall: 2793.03, 0.00982267/step, 30.0615 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38982500 1855.8214 10357.2040 6863.6418 93.7425 -81347.6098 355.5103 0.0000 0.0000 24657.1648 -37164.5251 313.3465 -61821.6899 -36990.3345 310.2038 -267.2277 -224.8561 349101.4812 -22.7651 -22.8295 PRESSURE: 38983000 233.486 183.675 200.765 183.675 -63.2749 -56.1634 200.765 -56.1634 -163.989 GPRESSURE: 38983000 200.921 314.226 180.269 381.931 -49.628 -57.2578 305.786 46.8195 -66.4993 PRESSAVG: 38983000 40.1472 22.1024 -49.1204 22.1024 -37.1989 -44.849 -49.1204 -44.849 1.94974 GPRESSAVG: 38983000 39.1769 21.9086 -47.7735 21.4973 -35.5027 -45.1461 -48.9275 -43.9129 0.979243 TIMING: 38983000 CPU: 2797.93, 0.00978314/step Wall: 2797.93, 0.00978314/step, 29.9391 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38983000 1850.7802 10518.5629 6864.5906 88.9947 -81213.5888 500.2339 0.0000 0.0000 24571.5062 -36818.9204 312.2579 -61390.4266 -36644.1239 311.2105 2.0742 28.2645 348467.6232 1.6327 1.5512 LDB: ============= START OF LOAD BALANCING ============== 2803.03 LDB: ============== END OF LOAD BALANCING =============== 2803.03 LDB: =============== DONE WITH MIGRATION ================ 2803.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2803.43 LDB: Largest compute 2464 load 0.040524 is 12.2% of average load 0.330866 LDB: Average compute 0.012491 is 3.8% of average load 0.330866 LDB: TIME 2803.43 LOAD: AVG 0.330866 MAX 0.365937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2803.43 LOAD: AVG 0.330866 MAX 0.365937 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2803.44 LOAD: AVG 0.330866 MAX 0.350347 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2803.44 LDB: =============== DONE WITH MIGRATION ================ 2803.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 38983500 341.034 196.506 143.963 196.506 149.106 205.987 143.963 205.987 183.446 GPRESSURE: 38983500 406.965 78.2905 39.7474 124.93 89.4381 167.857 -116.553 137.362 299.504 PRESSAVG: 38983500 46.9011 -12.0752 14.2792 -12.0752 -32.3457 -56.7952 14.2792 -56.7952 -15.2674 GPRESSAVG: 38983500 47.0652 -14.1192 15.8459 -14.0216 -30.4171 -57.1092 13.6748 -56.3951 -13.9751 TIMING: 38983500 CPU: 2802.81, 0.00977391/step Wall: 2802.81, 0.0097739/step, 29.9095 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38983500 1897.5075 10446.5191 6891.6211 96.5292 -81203.1367 451.5120 0.0000 0.0000 24269.5477 -37149.9001 308.4206 -61419.4479 -36972.3450 310.8568 224.5283 265.3024 349890.2003 -0.2373 0.8910 PRESSURE: 38984000 382.05 -153.333 183.747 -153.333 103.876 -61.6963 183.747 -61.6963 709.591 GPRESSURE: 38984000 415.619 -121.535 198.399 -21.0075 78.0881 33.0673 131.957 -20.7975 720.55 PRESSAVG: 38984000 -13.9602 -61.0467 24.2672 -61.0467 -22.5924 28.7198 24.2672 28.7198 -21.5875 GPRESSAVG: 38984000 -14.4468 -61.8959 26.098 -57.8175 -22.126 26.87 26.748 27.9613 -21.9658 TIMING: 38984000 CPU: 2807.69, 0.00975404/step Wall: 2807.69, 0.00975404/step, 29.8474 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38984000 1884.2575 10458.9675 6872.3425 106.8786 -81653.3147 652.0401 0.0000 0.0000 24488.1176 -37190.7110 311.1982 -61678.8285 -37015.1630 309.1111 398.5056 404.7523 349490.3420 -19.3800 -19.5129 PRESSURE: 38984500 36.444 -21.9438 -113.322 -21.9438 -261.073 -140.526 -113.322 -140.526 20.3422 GPRESSURE: 38984500 47.9229 -124.577 -24.4498 122.403 -226.417 -105.254 -18.2116 -247.992 48.924 PRESSAVG: 38984500 63.8538 -16.3814 41.6503 -16.3814 -31.7187 -7.07665 41.6503 -7.07665 14.2558 GPRESSAVG: 38984500 64.9329 -16.3482 42.9668 -18.9456 -31.8402 -6.79339 42.7657 -6.31163 15.429 TIMING: 38984500 CPU: 2812.6, 0.00981663/step Wall: 2812.6, 0.00981663/step, 30.0375 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38984500 1855.8962 10455.3946 6898.2009 90.1042 -81566.6007 684.0556 0.0000 0.0000 24277.3315 -37305.6177 308.5195 -61582.9492 -37124.4882 309.3025 -68.0957 -43.1900 350948.5651 15.4636 16.1739 LDB: ============= START OF LOAD BALANCING ============== 2818.67 LDB: ============== END OF LOAD BALANCING =============== 2818.67 LDB: =============== DONE WITH MIGRATION ================ 2818.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2819.06 LDB: Largest compute 2705 load 0.040030 is 12.1% of average load 0.329730 LDB: Average compute 0.012455 is 3.8% of average load 0.329730 LDB: TIME 2819.07 LOAD: AVG 0.32973 MAX 0.36785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2819.07 LOAD: AVG 0.32973 MAX 0.36785 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2819.07 LOAD: AVG 0.32973 MAX 0.348459 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2819.07 LDB: =============== DONE WITH MIGRATION ================ 2819.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 38985000 191.789 -95.6338 104.504 -95.6338 316.144 396.084 104.504 396.084 598.845 GPRESSURE: 38985000 169.818 -12.7092 172.565 -59.8323 324.923 288.86 19.1871 217.597 671.41 PRESSAVG: 38985000 25.5842 -0.591751 16.5373 -0.591751 0.393073 -6.69933 16.5373 -6.69933 -4.4522 GPRESSAVG: 38985000 25.2413 -1.12469 16.5133 -0.460566 0.623471 -8.4136 15.5774 -7.98519 -4.98909 TIMING: 38985000 CPU: 2817.47, 0.00975088/step Wall: 2817.47, 0.00975088/step, 29.835 hours remaining, 3788.250000 MB of memory 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 1892.9939 10400.4505 6911.6179 86.8111 -81605.4838 629.2560 0.0000 0.0000 24424.5646 -37259.7899 310.3905 -61684.3544 -37084.8030 310.0194 368.9259 388.7170 349296.5890 7.1750 6.9586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38985000 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: 38985500 -366.241 268.996 279.409 268.996 -354.771 -164.734 279.409 -164.734 -207.463 GPRESSURE: 38985500 -274.271 232.66 334.151 42.3549 -329.587 -166.226 188.465 -291.222 -303.741 PRESSAVG: 38985500 46.6061 -71.0297 17.5897 -71.0297 -45.8399 -0.492573 17.5897 -0.492573 -22.2771 GPRESSAVG: 38985500 47.0226 -72.2805 16.0842 -71.7586 -46.6422 -1.1684 17.4675 3.76111 -23.3352 TIMING: 38985500 CPU: 2822.41, 0.00988125/step Wall: 2822.41, 0.00988125/step, 30.2325 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38985500 1963.8574 10443.4812 6930.6432 86.8584 -81412.0285 486.6719 0.0000 0.0000 24402.8621 -37097.6544 310.1147 -61500.5165 -36917.7914 309.7568 -309.4919 -302.5331 349679.2062 -7.1703 -7.6516 PRESSURE: 38986000 109.929 160.808 189.221 160.808 14.1598 -11.4287 189.221 -11.4287 -77.9373 GPRESSURE: 38986000 233.549 249.317 58.8433 68.756 50.9196 -24.6823 84.8567 -40.8874 -162.406 PRESSAVG: 38986000 9.20149 -9.54746 -6.23688 -9.54746 -1.74519 -39.3996 -6.23688 -39.3996 14.361 GPRESSAVG: 38986000 8.29579 -7.63307 -7.65368 -8.64348 -1.00633 -40.7316 -5.57939 -40.5114 13.9223 TIMING: 38986000 CPU: 2827.33, 0.00982409/step Wall: 2827.33, 0.00982409/step, 30.0563 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38986000 1912.4058 10489.7958 6860.1640 87.5187 -81849.2578 699.7459 0.0000 0.0000 24454.5095 -37345.1182 310.7711 -61799.6277 -37170.6018 309.6625 15.3838 40.6876 350251.5417 7.2724 7.0706 PRESSURE: 38986500 -161.898 -368.381 145.761 -368.381 129.505 86.7883 145.761 86.7883 318.718 GPRESSURE: 38986500 -76.4426 -342.761 269.544 -237.853 -0.878589 89.2386 217.841 163.873 365.008 PRESSAVG: 38986500 81.7308 -12.032 -1.95265 -12.032 -68.8611 -19.2557 -1.95265 -19.2557 -21.7597 GPRESSAVG: 38986500 82.0085 -11.2263 -0.532008 -11.6002 -71.6885 -20.1013 -3.93331 -18.5482 -21.7764 TIMING: 38986500 CPU: 2832.22, 0.00979561/step Wall: 2832.22, 0.0097956/step, 29.9677 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38986500 1843.9216 10320.2301 6854.3901 94.9175 -81250.2249 436.0776 0.0000 0.0000 24257.6750 -37443.0129 308.2697 -61700.6879 -37259.5865 309.1259 95.4415 95.8955 349545.5501 -2.9634 -3.8188 LDB: ============= START OF LOAD BALANCING ============== 2834.42 LDB: ============== END OF LOAD BALANCING =============== 2834.42 LDB: =============== DONE WITH MIGRATION ================ 2834.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2834.81 LDB: Largest compute 2601 load 0.040488 is 12.2% of average load 0.330833 LDB: Average compute 0.012501 is 3.8% of average load 0.330833 LDB: TIME 2834.82 LOAD: AVG 0.330833 MAX 0.363271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2834.82 LOAD: AVG 0.330833 MAX 0.363271 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2834.82 LOAD: AVG 0.330833 MAX 0.350227 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2834.82 LDB: =============== DONE WITH MIGRATION ================ 2834.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 38987000 501.195 248.494 55.3289 248.494 95.8395 -162.562 55.3289 -162.562 149.521 GPRESSURE: 38987000 541.684 155.513 163.991 112.835 127.42 -229.257 166.056 -209.038 176.028 PRESSAVG: 38987000 16.0331 -42.1561 37.2386 -42.1561 -38.6558 -14.9327 37.2386 -14.9327 8.07746 GPRESSAVG: 38987000 18.2022 -41.4122 35.7416 -42.8294 -37.8036 -14.2642 37.8239 -17.947 8.36257 TIMING: 38987000 CPU: 2837.16, 0.00987731/step Wall: 2837.16, 0.00987731/step, 30.2164 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38987000 1872.2241 10274.1155 6860.6244 76.7979 -81547.8992 517.9610 0.0000 0.0000 24208.0028 -37738.1734 307.6385 -61946.1762 -37562.1125 307.7714 248.8518 281.7108 348941.7863 -4.8484 -3.7463 PRESSURE: 38987500 63.4235 221.352 34.6301 221.352 157.933 -121.732 34.6301 -121.732 285.247 GPRESSURE: 38987500 235.316 28.6863 82.2875 148.047 67.0708 -137.161 -68.7432 -99.5455 265.703 PRESSAVG: 38987500 55.4293 -24.1918 53.2538 -24.1918 -34.6664 -5.11837 53.2538 -5.11837 -1.9974 GPRESSAVG: 38987500 55.862 -25.0695 51.1041 -24.5801 -34.8482 -3.92722 52.5345 -5.30342 -1.98138 TIMING: 38987500 CPU: 2842.07, 0.00982589/step Wall: 2842.07, 0.00982589/step, 30.0577 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38987500 1905.1908 10446.2807 6810.8209 104.1131 -81672.2412 448.3411 0.0000 0.0000 24317.2054 -37640.2893 309.0262 -61957.4947 -37461.8470 308.5772 168.8678 189.3631 348982.1079 6.2552 6.3441 PRESSURE: 38988000 17.6752 -291.716 -65.1153 -291.716 159.488 -501.151 -65.1153 -501.151 131.628 GPRESSURE: 38988000 113.601 -337.643 -154.814 -197.902 179.823 -496.673 188.462 -105.144 111.629 PRESSAVG: 38988000 22.9315 3.97822 34.0816 3.97822 -61.1595 -75.2273 34.0816 -75.2273 -6.8973 GPRESSAVG: 38988000 25.0159 5.53992 34.4191 4.88608 -62.2048 -74.8115 35.2458 -73.5671 -6.70052 TIMING: 38988000 CPU: 2846.99, 0.00982413/step Wall: 2846.99, 0.00982413/step, 30.0509 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38988000 1858.7151 10405.9639 6836.3569 91.1522 -81358.9588 367.0774 0.0000 0.0000 24142.9502 -37656.7430 306.8118 -61799.6932 -37484.2156 307.6898 102.9303 135.0177 349034.5028 -15.0418 -14.6298 LDB: ============= START OF LOAD BALANCING ============== 2850.15 LDB: ============== END OF LOAD BALANCING =============== 2850.15 LDB: =============== DONE WITH MIGRATION ================ 2850.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2850.54 LDB: Largest compute 364 load 0.043446 is 13.2% of average load 0.330188 LDB: Average compute 0.012487 is 3.8% of average load 0.330188 LDB: TIME 2850.55 LOAD: AVG 0.330188 MAX 0.359699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2850.55 LOAD: AVG 0.330188 MAX 0.359699 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2850.55 LOAD: AVG 0.330188 MAX 0.349448 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2850.55 LDB: =============== DONE WITH MIGRATION ================ 2850.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 38988500 161.916 32.71 11.9039 32.71 7.08091 -127.384 11.9039 -127.384 342.64 GPRESSURE: 38988500 107.287 -163.412 -63.1401 -61.6129 102.484 -36.7578 87.2034 -120.525 287.996 PRESSAVG: 38988500 45.3968 -47.0006 -17.6867 -47.0006 -24.7448 -16.9244 -17.6867 -16.9244 28.8267 GPRESSAVG: 38988500 43.1247 -48.3182 -19.187 -47.6175 -24.8255 -15.7785 -18.0088 -17.6644 30.033 TIMING: 38988500 CPU: 2851.9, 0.00982248/step Wall: 2851.9, 0.00982248/step, 30.0445 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38988500 1824.3488 10479.3530 6865.2720 89.3200 -81641.8775 543.8978 0.0000 0.0000 24471.0214 -37368.6645 310.9809 -61839.6859 -37187.5004 308.8260 170.5458 165.9224 350105.6557 16.4929 16.1107 PRESSURE: 38989000 473.707 -41.48 -94.7302 -41.48 498.539 50.1413 -94.7302 50.1413 421.489 GPRESSURE: 38989000 245.041 0.381439 -219.076 15.556 590.856 -32.8814 -102.417 186.287 555.274 PRESSAVG: 38989000 -31.6934 -24.3799 39.5562 -24.3799 52.3926 -24.271 39.5562 -24.271 -29.6474 GPRESSAVG: 38989000 -31.2061 -24.1417 39.3649 -23.2713 52.3644 -25.5911 37.8508 -23.6128 -29.2225 TIMING: 38989000 CPU: 2856.82, 0.0098375/step Wall: 2856.82, 0.0098375/step, 30.0891 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38989000 1873.1192 10494.0579 6877.1227 87.0959 -81557.6409 678.6439 0.0000 0.0000 24272.4868 -37275.1145 308.4579 -61547.6014 -37100.8640 310.5319 464.5785 463.7239 348844.5509 -2.9827 -2.6881 PRESSURE: 38989500 -235.694 127.29 -239.046 127.29 -160.533 -101.692 -239.046 -101.692 -79.3452 GPRESSURE: 38989500 -179.323 204.191 -269.399 325.716 -259.209 -71.9143 -272.533 -109.516 3.32939 PRESSAVG: 38989500 -31.2158 17.6119 14.372 17.6119 -16.6487 -75.1765 14.372 -75.1765 25.1822 GPRESSAVG: 38989500 -30.0097 18.0385 12.4301 15.086 -17.442 -73.8703 14.8847 -77.3123 27.8509 TIMING: 38989500 CPU: 2861.77, 0.00990153/step Wall: 2861.77, 0.00990153/step, 30.2836 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38989500 1924.8433 10278.8834 6861.2066 101.8953 -81558.1548 488.0674 0.0000 0.0000 24584.7980 -37318.4608 312.4268 -61903.2588 -37133.4362 309.8270 -158.5241 -145.0676 348855.4703 -7.5608 -6.5336 LDB: ============= START OF LOAD BALANCING ============== 2865.94 LDB: ============== END OF LOAD BALANCING =============== 2865.94 LDB: =============== DONE WITH MIGRATION ================ 2865.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2866.33 LDB: Largest compute 2528 load 0.042332 is 12.8% of average load 0.330036 LDB: Average compute 0.012492 is 3.8% of average load 0.330036 LDB: TIME 2866.33 LOAD: AVG 0.330036 MAX 0.355132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2866.34 LOAD: AVG 0.330036 MAX 0.355132 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2866.34 LOAD: AVG 0.330036 MAX 0.349556 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2866.34 LDB: =============== DONE WITH MIGRATION ================ 2866.34 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 24.7656 -193.891 210.276 -193.891 -107.531 -55.0402 210.276 -55.0402 53.2923 GPRESSURE: 38990000 10.8389 -131.924 203.266 -179.19 28.8797 -14.2975 162.033 -208.675 20.4442 PRESSAVG: 38990000 -5.66767 39.7698 -38.969 39.7698 49.753 -63.6136 -38.969 -63.6136 -29.7253 GPRESSAVG: 38990000 -6.48625 37.8812 -39.3205 38.3017 50.6085 -63.5632 -39.302 -62.0273 -29.1512 TIMING: 38990000 CPU: 2866.71, 0.00989298/step Wall: 2866.71, 0.00989298/step, 30.256 hours remaining, 3788.250000 MB of memory 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 1879.6688 10426.8885 6844.9556 88.9636 -81671.1226 578.3920 0.0000 0.0000 24257.9712 -37594.2829 308.2735 -61852.2541 -37428.5585 309.0533 -9.8244 20.0543 348610.0934 4.7867 4.9903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38990000 PRESSURE: 38990500 405.924 -2.04188 -211.591 -2.04188 -567.952 -103.058 -211.591 -103.058 179.474 GPRESSURE: 38990500 426.595 -181.085 -88.9119 15.0888 -682.448 -200.288 -293.479 -3.05577 330.46 PRESSAVG: 38990500 1.23807 23.493 -3.07601 23.493 0.338884 -36.5372 -3.07601 -36.5372 25.5446 GPRESSAVG: 38990500 -0.27408 22.92 -1.47845 23.8202 2.48463 -35.697 -2.7863 -36.4262 26.1009 TIMING: 38990500 CPU: 2871.59, 0.00975927/step Wall: 2871.59, 0.00975927/step, 29.8458 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38990500 1866.3305 10378.8955 6832.8430 97.1538 -81677.9712 656.6600 0.0000 0.0000 24455.3473 -37390.7411 310.7817 -61846.0884 -37211.8927 308.0639 5.8154 24.8691 349830.5242 9.0405 9.4371 PRESSURE: 38991000 153.248 56.935 190.582 56.935 -501.867 -158.761 190.582 -158.761 -285.474 GPRESSURE: 38991000 -1.08058 -32.5241 431.852 160.924 -370.801 -227.443 245.486 -261.502 -241.797 PRESSAVG: 38991000 18.5556 -53.5454 -27.0917 -53.5454 19.6886 39.3543 -27.0917 39.3543 9.08842 GPRESSAVG: 38991000 18.3456 -53.4964 -26.6155 -53.7033 17.8455 41.1861 -28.1213 38.7197 10.9294 TIMING: 38991000 CPU: 2876.5, 0.00981754/step Wall: 2876.5, 0.00981754/step, 30.0226 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38991000 1896.7193 10300.6386 6898.2761 91.8819 -81527.0979 543.7532 0.0000 0.0000 24447.2235 -37348.6054 310.6785 -61795.8289 -37183.0459 308.5664 -211.3645 -204.5594 350886.2399 15.7776 15.7068 LDB: ============= START OF LOAD BALANCING ============== 2881.64 LDB: ============== END OF LOAD BALANCING =============== 2881.64 LDB: =============== DONE WITH MIGRATION ================ 2881.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2882.04 LDB: Largest compute 210 load 0.040725 is 12.4% of average load 0.328412 LDB: Average compute 0.012441 is 3.8% of average load 0.328412 LDB: TIME 2882.04 LOAD: AVG 0.328412 MAX 0.366792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2882.04 LOAD: AVG 0.328412 MAX 0.366792 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2882.05 LOAD: AVG 0.328412 MAX 0.347426 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2882.05 LDB: =============== DONE WITH MIGRATION ================ 2882.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 38991500 -233.102 85.1867 108.537 85.1867 -126.356 165.678 108.537 165.678 111.618 GPRESSURE: 38991500 -340.379 36.5265 197.765 248.798 100.935 219.641 234.512 36.4338 79.9907 PRESSAVG: 38991500 19.7397 -66.8745 8.23622 -66.8745 -15.2439 40.3639 8.23622 40.3639 27.4133 GPRESSAVG: 38991500 19.6649 -69.0411 8.33311 -67.8177 -14.4686 39.7316 9.94834 39.5942 28.7684 TIMING: 38991500 CPU: 2881.42, 0.00982586/step Wall: 2881.42, 0.00982586/step, 30.0466 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38991500 1875.9092 10361.0934 6924.5918 95.9929 -81213.2264 375.6944 0.0000 0.0000 24260.4290 -37319.5156 308.3047 -61579.9446 -37139.2191 308.7365 -82.6132 -53.1512 351210.9668 10.6363 11.3216 PRESSURE: 38992000 564.333 -329.375 262.909 -329.375 44.8582 -189.955 262.909 -189.955 41.3565 GPRESSURE: 38992000 542.372 -326.637 196.355 -303.97 120.568 23.0955 223.665 -109.438 39.3751 PRESSAVG: 38992000 13.3138 -46.5008 19.4468 -46.5008 4.29938 2.20435 19.4468 2.20435 -9.86184 GPRESSAVG: 38992000 12.0567 -44.9821 19.5663 -48.3177 3.83278 1.89745 18.0635 2.81743 -8.15934 TIMING: 38992000 CPU: 2886.29, 0.00974715/step Wall: 2886.29, 0.00974715/step, 29.8046 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38992000 1910.9674 10450.9126 6872.6567 98.2765 -81376.7473 700.7119 0.0000 0.0000 24356.1752 -36987.0471 309.5214 -61343.2222 -36803.0739 310.7077 216.8492 234.1052 351945.8172 2.5838 2.5767 PRESSURE: 38992500 14.9341 -183.016 248.589 -183.016 -746.827 11.6956 248.589 11.6956 -126.721 GPRESSURE: 38992500 -125.477 -290.916 272.661 12.3056 -384.459 3.80601 314.457 -207.383 -201.981 PRESSAVG: 38992500 47.5419 -63.1362 8.82443 -63.1362 -20.1034 -6.78885 8.82443 -6.78885 24.1416 GPRESSAVG: 38992500 44.7167 -61.743 9.75979 -62.3357 -21.3601 -6.88123 10.3412 -6.97887 25.1468 TIMING: 38992500 CPU: 2891.18, 0.00977945/step Wall: 2891.18, 0.00977945/step, 29.902 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38992500 1940.2723 10435.5252 6898.1475 86.9115 -81524.5105 656.6466 0.0000 0.0000 24497.8044 -37009.2029 311.3213 -61507.0073 -36829.4928 310.7642 -286.2045 -237.3060 350477.2787 17.1933 16.1678 LDB: ============= START OF LOAD BALANCING ============== 2897.29 LDB: ============== END OF LOAD BALANCING =============== 2897.29 LDB: =============== DONE WITH MIGRATION ================ 2897.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2897.68 LDB: Largest compute 2514 load 0.040302 is 12.2% of average load 0.330227 LDB: Average compute 0.012456 is 3.8% of average load 0.330227 LDB: TIME 2897.68 LOAD: AVG 0.330227 MAX 0.359684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2897.69 LOAD: AVG 0.330227 MAX 0.359684 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2897.69 LOAD: AVG 0.330227 MAX 0.3497 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2897.69 LDB: =============== DONE WITH MIGRATION ================ 2897.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 38993000 -27.6465 -70.76 -17.3401 -70.76 290.581 -177.464 -17.3401 -177.464 -273.197 GPRESSURE: 38993000 -44.7116 -162.765 11.3689 -105.577 313.426 -295.729 121.781 -143.102 -256.57 PRESSAVG: 38993000 29.3703 -104.598 -10.2004 -104.598 5.20242 31.3458 -10.2004 31.3458 -15.2503 GPRESSAVG: 38993000 29.9312 -106.615 -10.1788 -105.444 6.29608 28.1159 -10.1896 32.5374 -15.9743 TIMING: 38993000 CPU: 2896.09, 0.00982161/step Wall: 2896.09, 0.00982161/step, 30.0296 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38993000 1983.3096 10477.1959 6903.7091 83.0646 -81389.0007 648.6962 0.0000 0.0000 24479.9149 -36813.1105 311.0939 -61293.0254 -36633.5669 311.6404 -3.4210 4.0481 351698.7131 6.4408 6.7510 PRESSURE: 38993500 -543.98 122.686 -157.476 122.686 477.115 -146.238 -157.476 -146.238 6.69343 GPRESSURE: 38993500 -553.394 254.077 -389.866 114.629 639.695 -135.911 -30.1232 -292.528 -54.971 PRESSAVG: 38993500 -15.3485 -70.4119 5.77938 -70.4119 4.90837 27.9693 5.77938 27.9693 0.492536 GPRESSAVG: 38993500 -14.9555 -70.1977 6.86787 -70.5044 4.97237 30.2701 6.77656 27.1278 -0.734532 TIMING: 38993500 CPU: 2900.95, 0.00971159/step Wall: 2900.95, 0.00971159/step, 29.6918 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38993500 1937.8177 10441.4065 6872.4187 92.0294 -81525.2577 704.5252 0.0000 0.0000 24676.8527 -36800.2075 313.5967 -61477.0602 -36620.3484 312.3834 -20.0570 10.4436 351773.3242 -3.3159 -3.5725 PRESSURE: 38994000 -363.28 274.676 -15.5306 274.676 174.092 36.636 -15.5306 36.636 203.22 GPRESSURE: 38994000 -269.29 267.713 -15.4582 123.583 72.4903 34.5715 -21.3422 -117.883 216.816 PRESSAVG: 38994000 -15.1201 -44.3091 24.8576 -44.3091 -13.6713 34.4614 24.8576 34.4614 -13.8068 GPRESSAVG: 38994000 -14.7936 -41.479 24.5938 -44.9453 -14.1231 33.9936 25.9244 34.3078 -14.0209 TIMING: 38994000 CPU: 2905.81, 0.00972469/step Wall: 2905.81, 0.00972469/step, 29.7305 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38994000 1936.4428 10481.8402 6889.3015 100.8860 -81665.9855 826.2157 0.0000 0.0000 24492.7172 -36938.5822 311.2566 -61431.2994 -36773.3710 312.2093 4.6775 6.6720 349949.7178 -14.1994 -14.3125 PRESSURE: 38994500 294.362 217.891 -126.211 217.891 260.756 -211.544 -126.211 -211.544 124.779 GPRESSURE: 38994500 331.727 200.03 -289.826 149.485 318.392 -79.1641 -274.066 -195.953 107.256 PRESSAVG: 38994500 -11.5322 -5.1094 -3.10111 -5.1094 -23.8829 14.9611 -3.10111 14.9611 7.77059 GPRESSAVG: 38994500 -9.93925 -5.81668 -4.2012 -5.97389 -23.445 13.2556 -3.82888 15.0837 6.69388 TIMING: 38994500 CPU: 2910.71, 0.00980037/step Wall: 2910.71, 0.00980037/step, 29.9605 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38994500 1842.5686 10566.1071 6795.2794 108.6603 -81644.3320 666.2012 0.0000 0.0000 24475.4221 -37190.0934 311.0368 -61665.5155 -37020.8943 311.2758 226.6326 252.4586 349734.4119 -9.2148 -8.8968 LDB: ============= START OF LOAD BALANCING ============== 2912.9 LDB: ============== END OF LOAD BALANCING =============== 2912.9 LDB: =============== DONE WITH MIGRATION ================ 2912.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2913.29 LDB: Largest compute 77 load 0.040384 is 12.3% of average load 0.328142 LDB: Average compute 0.012456 is 3.8% of average load 0.328142 LDB: TIME 2913.29 LOAD: AVG 0.328142 MAX 0.357881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2913.3 LOAD: AVG 0.328142 MAX 0.357881 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2913.3 LOAD: AVG 0.328142 MAX 0.347527 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2913.3 LDB: =============== DONE WITH MIGRATION ================ 2913.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 38995000 -312.151 -70.7392 38.7426 -70.7392 231.584 71.5863 38.7426 71.5863 522.513 GPRESSURE: 38995000 -204.228 1.0457 47.2524 -62.4097 256.36 1.73286 92.9601 -0.958588 419.838 PRESSAVG: 38995000 5.42135 1.33772 -14.5069 1.33772 -28.0716 -6.68055 -14.5069 -6.68055 -22.7298 GPRESSAVG: 38995000 3.99694 1.42611 -15.2414 0.214887 -29.545 -8.55268 -14.7803 -6.22875 -21.9039 TIMING: 38995000 CPU: 2915.6, 0.00978388/step Wall: 2915.6, 0.00978389/step, 29.9088 hours remaining, 3788.250000 MB of memory 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 1874.3189 10570.5610 6883.4224 100.6531 -81634.2389 735.0957 0.0000 0.0000 24609.7033 -36860.4846 312.7433 -61470.1879 -36671.2667 310.0190 147.3152 157.3235 349566.2393 -15.1267 -15.8173 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 -170.801 30.8539 -286.439 30.8539 -245.527 -77.8431 -286.439 -77.8431 -433.154 GPRESSURE: 38995500 -94.618 28.1274 -278.292 -74.5309 -113.934 -40.1908 -180.618 -95.2044 -537.818 PRESSAVG: 38995500 82.4036 -12.3198 31.3272 -12.3198 -31.3334 -11.4188 31.3272 -11.4188 -16.6796 GPRESSAVG: 38995500 84.197 -11.0435 31.5127 -10.7579 -32.4986 -11.4386 32.3082 -9.00695 -16.8076 TIMING: 38995500 CPU: 2920.5, 0.00980361/step Wall: 2920.5, 0.00980361/step, 29.9677 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38995500 1961.2015 10541.0010 6896.9378 98.6010 -81624.7345 696.6991 0.0000 0.0000 24403.1136 -37027.1805 310.1179 -61430.2941 -36855.4009 311.8456 -283.1609 -248.7901 351305.5104 11.4636 11.6303 PRESSURE: 38996000 711.81 29.9811 -55.1082 29.9811 615.452 -273.362 -55.1082 -273.362 -84.834 GPRESSURE: 38996000 639.344 -91.3491 -211.871 -88.5446 600.961 -257.247 178.906 -204.84 56.2643 PRESSAVG: 38996000 67.5294 23.1255 -24.8011 23.1255 -32.7505 -20.4122 -24.8011 -20.4122 -2.46022 GPRESSAVG: 38996000 66.9051 23.0954 -24.6023 24.0466 -31.1556 -20.3989 -23.5647 -22.0378 -2.31459 TIMING: 38996000 CPU: 2925.4, 0.00979327/step Wall: 2925.4, 0.00979327/step, 29.9348 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38996000 1886.7338 10344.8428 6923.4486 90.3853 -81686.9327 790.4075 0.0000 0.0000 24431.5489 -37219.5657 310.4793 -61651.1146 -37035.0694 310.6368 414.1427 432.1901 349018.3400 10.7729 11.1450 LDB: ============= START OF LOAD BALANCING ============== 2928.57 LDB: ============== END OF LOAD BALANCING =============== 2928.57 LDB: =============== DONE WITH MIGRATION ================ 2928.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2928.96 LDB: Largest compute 2657 load 0.039111 is 11.9% of average load 0.329509 LDB: Average compute 0.012477 is 3.8% of average load 0.329509 LDB: TIME 2928.96 LOAD: AVG 0.329509 MAX 0.359972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2928.96 LOAD: AVG 0.329509 MAX 0.359972 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2928.96 LOAD: AVG 0.329509 MAX 0.347988 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2928.97 LDB: =============== DONE WITH MIGRATION ================ 2928.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 38996500 -88.7495 96.1368 -16.7918 96.1368 -329.929 4.20849 -16.7918 4.20849 -83.2329 GPRESSURE: 38996500 -148.084 3.46781 91.161 247.993 -235.707 184.718 -39.4557 -195.582 -45.0677 PRESSAVG: 38996500 33.401 3.02794 -21.6052 3.02794 -42.1988 19.9728 -21.6052 19.9728 20.0587 GPRESSAVG: 38996500 33.0617 3.56922 -21.4963 -0.217943 -42.9272 21.1739 -21.2534 19.1824 18.6443 TIMING: 38996500 CPU: 2930.29, 0.00977946/step Wall: 2930.29, 0.00977946/step, 29.8912 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38996500 1915.7434 10463.2149 6873.8203 81.5318 -81623.7460 625.1805 0.0000 0.0000 24148.0486 -37516.2065 306.8765 -61664.2551 -37352.4010 309.2650 -167.3038 -142.9528 348909.9148 3.7536 2.9263 PRESSURE: 38997000 375.768 -348.994 477.177 -348.994 -264.348 -171.119 477.177 -171.119 -311.878 GPRESSURE: 38997000 245.38 -322.931 406.247 -410.477 -217.113 -244.623 485.43 -32.5428 -156.276 PRESSAVG: 38997000 55.6674 -10.4517 -20.2693 -10.4517 29.9721 12.3293 -20.2693 12.3293 -8.34278 GPRESSAVG: 38997000 54.3239 -10.7213 -18.3768 -10.5789 30.9712 10.9048 -22.942 14.1216 -7.34441 TIMING: 38997000 CPU: 2935.15, 0.00971523/step Wall: 2935.15, 0.00971523/step, 29.6935 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38997000 1887.7729 10434.3628 6916.1275 94.2124 -81693.6956 746.3535 0.0000 0.0000 24379.8563 -37235.0101 309.8224 -61614.8664 -37063.8007 309.4384 -66.8194 -42.6698 351040.8763 25.7656 25.9836 PRESSURE: 38997500 -217.869 133.059 -120.639 133.059 -206.152 -179.006 -120.639 -179.006 -293.216 GPRESSURE: 38997500 -301.043 -43.0761 -225.157 109.733 -255.532 -210.228 123.306 -186.782 -173.02 PRESSAVG: 38997500 22.7152 -55.8117 75.9617 -55.8117 26.0253 -2.05299 75.9617 -2.05299 17.7388 GPRESSAVG: 38997500 23.0295 -54.1844 72.0064 -56.0857 26.6587 -3.04215 78.0787 -2.9522 19.4515 TIMING: 38997500 CPU: 2940.01, 0.00973784/step Wall: 2940.01, 0.00973784/step, 29.7613 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38997500 1874.0365 10458.7651 6877.8354 90.2958 -81461.3597 457.8164 0.0000 0.0000 24371.8351 -37330.7755 309.7205 -61702.6106 -37161.8783 309.4179 -239.0788 -243.1984 349492.4285 22.1598 23.0466 LDB: ============= START OF LOAD BALANCING ============== 2944.16 LDB: ============== END OF LOAD BALANCING =============== 2944.16 LDB: =============== DONE WITH MIGRATION ================ 2944.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2944.55 LDB: Largest compute 78 load 0.039540 is 12.0% of average load 0.330272 LDB: Average compute 0.012462 is 3.8% of average load 0.330272 LDB: TIME 2944.55 LOAD: AVG 0.330272 MAX 0.355351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2944.55 LOAD: AVG 0.330272 MAX 0.355351 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2944.56 LOAD: AVG 0.330272 MAX 0.349611 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2944.56 LDB: =============== DONE WITH MIGRATION ================ 2944.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 38998000 127.964 201.666 139.301 201.666 -92.3715 140.249 139.301 140.249 -169.085 GPRESSURE: 38998000 165.552 236.792 135.847 217.296 -143.189 98.9764 146.553 228.313 -6.7077 PRESSAVG: 38998000 35.0108 -42.6022 -20.3661 -42.6022 -25.3413 19.88 -20.3661 19.88 21.512 GPRESSAVG: 38998000 36.0628 -43.0051 -19.5701 -42.8854 -25.9125 21.9849 -20.3559 23.3736 20.0396 TIMING: 38998000 CPU: 2944.88, 0.0097384/step Wall: 2944.88, 0.0097384/step, 29.7616 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38998000 1916.4950 10425.5827 6920.0096 86.4042 -81393.4942 558.3515 0.0000 0.0000 24370.2349 -37116.4162 309.7001 -61486.6511 -36938.4903 309.5604 -44.4976 5.2185 349499.2692 10.3938 10.0633 PRESSURE: 38998500 263.454 -71.1644 120.11 -71.1644 328.885 24.3553 120.11 24.3553 180.744 GPRESSURE: 38998500 327.898 -61.7617 39.0678 -71.1626 414.458 90.8854 150.875 54.5577 150.711 PRESSAVG: 38998500 54.9031 8.06756 -29.1346 8.06756 -59.0842 31.5084 -29.1346 31.5084 12.4875 GPRESSAVG: 38998500 53.3837 7.95862 -29.6433 5.95757 -59.5312 29.9631 -29.4413 27.9965 13.3398 TIMING: 38998500 CPU: 2949.74, 0.00972172/step Wall: 2949.74, 0.00972172/step, 29.7093 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38998500 1932.6748 10486.2149 6957.1832 86.7200 -81623.1089 701.7485 0.0000 0.0000 24238.3045 -37220.2631 308.0235 -61458.5676 -37050.0036 308.9898 257.6942 297.6888 347873.6415 2.7688 2.3974 PRESSURE: 38999000 55.8693 95.88 -10.9583 95.88 400.484 1.52945 -10.9583 1.52945 -464.352 GPRESSURE: 38999000 143.374 -4.72141 -64.6619 81.1805 317.173 17.6441 -75.9229 -99.6764 -417.494 PRESSAVG: 38999000 57.8215 -78.4463 -10.1356 -78.4463 -71.0486 -26.8404 -10.1356 -26.8404 -14.6959 GPRESSAVG: 38999000 56.6035 -76.3999 -11.237 -77.6345 -71.1837 -28.493 -11.6511 -25.1827 -13.9684 TIMING: 38999000 CPU: 2954.62, 0.00974776/step Wall: 2954.62, 0.00974776/step, 29.7875 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38999000 1845.8322 10438.7308 6861.7367 105.6495 -81448.5423 390.8896 0.0000 0.0000 24563.5203 -37242.1833 312.1564 -61805.7036 -37062.6706 310.5233 -2.6660 14.3512 350032.3685 -9.3077 -9.5162 LDB: ============= START OF LOAD BALANCING ============== 2959.72 LDB: ============== END OF LOAD BALANCING =============== 2959.72 LDB: =============== DONE WITH MIGRATION ================ 2959.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2960.12 LDB: Largest compute 2527 load 0.040965 is 12.3% of average load 0.331721 LDB: Average compute 0.012470 is 3.8% of average load 0.331721 LDB: TIME 2960.12 LOAD: AVG 0.331721 MAX 0.356899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2960.12 LOAD: AVG 0.331721 MAX 0.356899 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2960.13 LOAD: AVG 0.331721 MAX 0.350078 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2960.13 LDB: =============== DONE WITH MIGRATION ================ 2960.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 38999500 63.9273 -212.991 11.128 -212.991 154.432 92.5711 11.128 92.5711 336.842 GPRESSURE: 38999500 13.0028 -216.097 171.729 -225.171 244.106 45.6445 -85.9374 121.389 343.83 PRESSAVG: 38999500 19.8873 -23.4668 -19.015 -23.4668 -31.8344 73.3973 -19.015 73.3973 10.3884 GPRESSAVG: 38999500 19.4729 -23.8036 -17.8885 -26.6144 -31.7164 73.0697 -22.3309 74.0519 10.7455 TIMING: 38999500 CPU: 2959.49, 0.00974879/step Wall: 2959.49, 0.00974879/step, 29.7893 hours remaining, 3788.250000 MB of memory in use. ENERGY: 38999500 1909.6249 10480.2427 6835.5881 95.5506 -81777.3768 798.9529 0.0000 0.0000 24277.3125 -37380.1051 308.5192 -61657.4176 -37197.5239 309.3585 185.0671 200.3130 349207.3239 -0.5196 -0.4993 PRESSURE: 39000000 -63.4635 -259.82 188.677 -259.82 113.858 -71.7807 188.677 -71.7807 241.574 GPRESSURE: 39000000 -117.597 -156.405 195.76 -336.841 70.4365 63.1812 66.1188 -165.042 355.769 PRESSAVG: 39000000 -11.3172 -16.8105 28.0346 -16.8105 -37.9299 -17.7007 28.0346 -17.7007 -12.428 GPRESSAVG: 39000000 -13.4184 -19.3272 27.252 -16.1731 -37.9377 -16.2938 27.5155 -17.8625 -9.69715 TIMING: 39000000 CPU: 2964.4, 0.00982416/step Wall: 2964.4, 0.00982416/step, 30.0183 hours remaining, 3788.250000 MB of memory 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 1933.1367 10449.5770 6876.8514 98.3934 -81471.1975 676.6316 0.0000 0.0000 24497.1472 -36939.4601 311.3129 -61436.6074 -36762.2503 310.1154 97.3227 102.8694 350019.5434 -20.5584 -20.3511 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 -116.247 -37.5847 139.599 -37.5847 -589.526 54.7409 139.599 54.7409 272.26 GPRESSURE: 39000500 -56.3664 -226.413 336.616 69.2892 -403.056 111.97 27.1607 -96.4505 106.867 PRESSAVG: 39000500 36.0166 -40.9651 40.8526 -40.9651 -53.0057 -7.95127 40.8526 -7.95127 3.76969 GPRESSAVG: 39000500 36.1264 -40.3503 42.4097 -39.4155 -52.6926 -7.40566 41.1174 -9.42952 1.7782 TIMING: 39000500 CPU: 2969.31, 0.00981866/step Wall: 2969.31, 0.00981866/step, 30.0001 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39000500 1939.6709 10433.0933 6901.4417 88.8929 -81394.2458 471.3303 0.0000 0.0000 24394.1223 -37165.6944 310.0037 -61559.8167 -36987.0930 310.5716 -144.5043 -117.5187 350960.5836 -4.4065 -4.9293 LDB: ============= START OF LOAD BALANCING ============== 2975.4 LDB: ============== END OF LOAD BALANCING =============== 2975.4 LDB: =============== DONE WITH MIGRATION ================ 2975.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2975.8 LDB: Largest compute 2514 load 0.041405 is 12.5% of average load 0.331676 LDB: Average compute 0.012474 is 3.8% of average load 0.331676 LDB: TIME 2975.8 LOAD: AVG 0.331676 MAX 0.358634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2975.8 LOAD: AVG 0.331676 MAX 0.358634 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2975.8 LOAD: AVG 0.331676 MAX 0.35121 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2975.81 LDB: =============== DONE WITH MIGRATION ================ 2975.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39001000 328.584 -245.094 145.442 -245.094 209.349 -111.699 145.442 -111.699 173.531 GPRESSURE: 39001000 394.891 53.268 42.2991 -506.451 225.727 -41.8618 80.4331 126.588 131.645 PRESSAVG: 39001000 -9.36805 -24.6303 -8.62113 -24.6303 0.795336 13.3906 -8.62113 13.3906 2.49947 GPRESSAVG: 39001000 -8.87941 -23.8372 -8.51794 -25.2194 -2.01447 14.8026 -7.38395 12.8675 3.34847 TIMING: 39001000 CPU: 2974.2, 0.00977021/step Wall: 2974.2, 0.00977021/step, 29.8507 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39001000 1894.5682 10615.9753 6918.5624 86.2712 -81713.2200 614.6079 0.0000 0.0000 24510.9765 -37072.2584 311.4887 -61583.2349 -36889.2030 309.6064 237.1545 250.7543 348646.6752 -2.0244 -2.5151 PRESSURE: 39001500 -192.684 255.629 498.417 255.629 24.1936 -133.047 498.417 -133.047 328.109 GPRESSURE: 39001500 -163.549 214.612 457.774 223.508 -19.6771 -275.993 540.389 -202.6 359.977 PRESSAVG: 39001500 2.46896 -22.1514 -41.0565 -22.1514 19.6123 -13.9071 -41.0565 -13.9071 -7.57595 GPRESSAVG: 39001500 3.4579 -20.5283 -40.6197 -22.1074 20.0662 -13.2093 -41.8034 -13.5177 -7.88032 TIMING: 39001500 CPU: 2979.07, 0.00974985/step Wall: 2979.07, 0.00974985/step, 29.7871 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39001500 1839.9139 10579.6150 6957.2509 91.3696 -81282.1946 434.1082 0.0000 0.0000 24359.0926 -37020.8444 309.5585 -61379.9370 -36849.9729 311.2198 53.2063 58.9171 350091.5193 4.8351 5.2146 PRESSURE: 39002000 566.523 -267.298 136.579 -267.298 -51.9674 73.5858 136.579 73.5858 369.52 GPRESSURE: 39002000 598.164 -413.608 217.696 -380.182 77.8557 211.023 127.332 14.3754 294.787 PRESSAVG: 39002000 35.847 -33.0317 17.8262 -33.0317 -14.0683 -8.53103 17.8262 -8.53103 -22.5067 GPRESSAVG: 39002000 34.3515 -33.4464 17.0413 -32.7542 -12.9359 -9.37436 20.3219 -7.26416 -22.4573 TIMING: 39002000 CPU: 2983.95, 0.00975901/step Wall: 2983.95, 0.00975901/step, 29.8138 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39002000 1896.2064 10437.9556 6936.2527 91.9229 -81675.0517 725.8265 0.0000 0.0000 24364.8481 -37222.0395 309.6317 -61586.8876 -37050.5069 310.0486 294.6916 323.6023 350638.2498 -0.2427 -0.3472 PRESSURE: 39002500 -453.798 -166.893 39.0199 -166.893 -229.145 -72.8533 39.0199 -72.8533 -419.703 GPRESSURE: 39002500 -373.318 -284.038 69.852 -181.393 -237.818 -150.708 -21.393 -120.463 -456.584 PRESSAVG: 39002500 -7.31111 -92.1496 -45.6951 -92.1496 20.613 13.5877 -45.6951 13.5877 -4.81106 GPRESSAVG: 39002500 -6.10817 -92.9718 -46.6816 -92.7997 17.8574 12.9988 -46.2526 12.7562 -3.63153 TIMING: 39002500 CPU: 2988.8, 0.00968387/step Wall: 2988.8, 0.00968387/step, 29.5829 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39002500 1942.2359 10421.2065 6814.4163 96.5295 -81450.7510 584.7479 0.0000 0.0000 24336.4690 -37255.1458 309.2710 -61591.6148 -37069.4077 309.0686 -367.5486 -355.9063 351040.3339 2.8303 2.7059 LDB: ============= START OF LOAD BALANCING ============== 2990.99 LDB: ============== END OF LOAD BALANCING =============== 2990.99 LDB: =============== DONE WITH MIGRATION ================ 2990.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2991.38 LDB: Largest compute 95 load 0.040642 is 12.3% of average load 0.329704 LDB: Average compute 0.012462 is 3.8% of average load 0.329704 LDB: TIME 2991.38 LOAD: AVG 0.329704 MAX 0.356178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 2991.39 LOAD: AVG 0.329704 MAX 0.356178 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 2991.39 LOAD: AVG 0.329704 MAX 0.348711 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 2991.39 LDB: =============== DONE WITH MIGRATION ================ 2991.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39003000 192.976 108.451 324.301 108.451 189.301 -41.8824 324.301 -41.8824 248.235 GPRESSURE: 39003000 164.202 211.117 507.682 67.0186 186.842 42.9615 205.625 215.025 379.1 PRESSAVG: 39003000 10.3078 -44.1325 13.8686 -44.1325 -39.8916 -2.1456 13.8686 -2.1456 -5.99851 GPRESSAVG: 39003000 9.95216 -43.7306 15.8947 -44.3147 -40.4027 -1.69348 10.7331 -2.1932 -6.87898 TIMING: 39003000 CPU: 2993.69, 0.00978699/step Wall: 2993.69, 0.00978699/step, 29.8965 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39003000 1914.7227 10476.2106 6829.2313 91.3114 -81537.1076 720.0245 0.0000 0.0000 24415.4880 -37090.1192 310.2752 -61505.6072 -36916.4729 309.8220 210.1708 243.3812 350758.7124 -11.8608 -12.4432 PRESSURE: 39003500 -288.747 -474.648 -63.0256 -474.648 -341.132 -238.332 -63.0256 -238.332 -17.3967 GPRESSURE: 39003500 -191.765 -395.757 -88.7102 -533.837 -315.912 -148.746 75.6811 -95.4356 0.966335 PRESSAVG: 39003500 33.2671 -9.71427 -15.1411 -9.71427 -18.0826 -13.6849 -15.1411 -13.6849 -30.5252 GPRESSAVG: 39003500 31.7049 -9.61675 -15.318 -12.5632 -16.2092 -13.9134 -12.6481 -11.4087 -29.3335 TIMING: 39003500 CPU: 2998.56, 0.00975089/step Wall: 2998.56, 0.00975089/step, 29.7849 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39003500 1926.0561 10491.0183 6855.2020 86.9439 -81225.2904 376.6594 0.0000 0.0000 24379.6700 -37109.7408 309.8200 -61489.4108 -36938.1573 309.7667 -215.7584 -168.9037 349741.0436 -5.1136 -4.6126 PRESSURE: 39004000 -208.018 2.06264 145.429 2.06264 -150.677 15.1817 145.429 15.1817 502.339 GPRESSURE: 39004000 -210.327 -8.97465 88.9531 -64.5665 -53.6509 77.2437 29.8178 -172.798 449.304 PRESSAVG: 39004000 28.5243 -69.7935 -54.0429 -69.7935 -54.0953 -1.29201 -54.0429 -1.29201 1.6174 GPRESSAVG: 39004000 28.5098 -71.492 -53.8896 -66.8856 -53.0868 -3.02645 -54.4272 -3.9894 0.554607 TIMING: 39004000 CPU: 3003.45, 0.0097678/step Wall: 3003.45, 0.0097678/step, 29.8352 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39004000 1863.5745 10425.1603 6924.0940 97.8131 -81385.2848 418.4441 0.0000 0.0000 24361.3932 -37294.8054 309.5878 -61656.1987 -37115.2950 309.9887 47.8810 61.7756 348697.6377 -7.9845 -8.0075 LDB: ============= START OF LOAD BALANCING ============== 3006.62 LDB: ============== END OF LOAD BALANCING =============== 3006.62 LDB: =============== DONE WITH MIGRATION ================ 3006.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3007.01 LDB: Largest compute 2527 load 0.041843 is 12.6% of average load 0.331850 LDB: Average compute 0.012547 is 3.8% of average load 0.331850 LDB: TIME 3007.01 LOAD: AVG 0.33185 MAX 0.362439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3007.01 LOAD: AVG 0.33185 MAX 0.362439 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3007.02 LOAD: AVG 0.33185 MAX 0.351562 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3007.02 LDB: =============== DONE WITH MIGRATION ================ 3007.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39004500 128.274 -324.908 -206.469 -324.908 -3.06751 351.889 -206.469 351.889 204.817 GPRESSURE: 39004500 218.538 -286.95 -146.763 -346.565 -28.9595 204.6 -132.563 425.999 217.065 PRESSAVG: 39004500 4.09202 -62.4818 -49.2805 -62.4818 45.9169 -33.7704 -49.2805 -33.7704 -7.0143 GPRESSAVG: 39004500 3.82043 -62.9061 -49.1166 -62.203 45.7788 -34.1806 -48.8005 -33.1869 -7.32654 TIMING: 39004500 CPU: 3008.34, 0.00978358/step Wall: 3008.34, 0.00978358/step, 29.8821 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39004500 1926.7776 10481.2299 6880.5800 102.7261 -81714.6290 755.2162 0.0000 0.0000 24369.8003 -37198.2989 309.6946 -61568.0992 -37016.3812 309.5491 110.0078 135.5478 349665.6296 14.3315 14.0909 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 -121.252 -163.818 -178.328 -163.818 40.7118 140.698 -178.328 140.698 399.411 GPRESSURE: 39005000 -141.6 -47.2421 -83.452 23.9644 161.37 175.567 -304.789 -73.8418 393.86 PRESSAVG: 39005000 26.0094 -51.9987 -21.0601 -51.9987 -9.05073 -3.1834 -21.0601 -3.1834 1.85858 GPRESSAVG: 39005000 25.9318 -51.3103 -22.5109 -55.2874 -10.2654 -4.70941 -19.2821 -3.82836 3.67846 TIMING: 39005000 CPU: 3013.23, 0.00977698/step Wall: 3013.23, 0.00977698/step, 29.8605 hours remaining, 3788.250000 MB of memory 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 1914.7069 10489.3678 6892.1600 74.8968 -81694.6252 700.6098 0.0000 0.0000 24353.5610 -37269.3229 309.4882 -61622.8839 -37094.1626 309.2513 106.2902 137.8766 350291.5112 6.2724 6.4483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39005000 PRESSURE: 39005500 -249.95 -209.495 169.545 -209.495 -584.245 -194.238 169.545 -194.238 -164.74 GPRESSURE: 39005500 -161.923 -273.295 210.429 -102.927 -415.673 -238.438 51.2191 -254.185 -302.731 PRESSAVG: 39005500 29.6008 -20.0668 28.0819 -20.0668 -62.3116 17.7827 28.0819 17.7827 0.186763 GPRESSAVG: 39005500 28.6204 -20.5708 29.4576 -18.4418 -61.2902 17.5483 29.0142 16.6053 0.156949 TIMING: 39005500 CPU: 3018.1, 0.00974517/step Wall: 3018.1, 0.00974517/step, 29.762 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39005500 1853.0457 10541.5295 6891.3379 85.6178 -81503.2155 455.6990 0.0000 0.0000 24413.5228 -37262.4628 310.2502 -61675.9856 -37088.1814 309.8759 -332.9782 -293.4423 349593.6336 -10.8413 -10.8376 LDB: ============= START OF LOAD BALANCING ============== 3022.25 LDB: ============== END OF LOAD BALANCING =============== 3022.25 LDB: =============== DONE WITH MIGRATION ================ 3022.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3022.65 LDB: Largest compute 100 load 0.043669 is 13.2% of average load 0.329962 LDB: Average compute 0.012480 is 3.8% of average load 0.329962 LDB: TIME 3022.65 LOAD: AVG 0.329962 MAX 0.353094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3022.65 LOAD: AVG 0.329962 MAX 0.353094 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3022.65 LOAD: AVG 0.329962 MAX 0.349407 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3022.66 LDB: =============== DONE WITH MIGRATION ================ 3022.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 39006000 -154.628 21.708 57.4946 21.708 438.633 147.359 57.4946 147.359 726.295 GPRESSURE: 39006000 -9.05647 24.0009 92.9003 39.9726 388.949 185.987 -139.878 6.80792 663.896 PRESSAVG: 39006000 51.196 -67.0535 -38.8221 -67.0535 3.18562 -36.1851 -38.8221 -36.1851 -9.67255 GPRESSAVG: 39006000 52.2251 -69.3007 -40.1232 -68.6868 1.24733 -36.2322 -39.502 -36.732 -8.25816 TIMING: 39006000 CPU: 3023.01, 0.00980767/step Wall: 3023.01, 0.00980767/step, 29.9515 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39006000 1930.9701 10404.2174 6918.6155 98.1279 -81595.7486 640.2079 0.0000 0.0000 24469.3668 -37134.2430 310.9599 -61603.6098 -36963.9402 310.6196 336.7666 347.9294 349728.1425 14.9030 15.0714 PRESSURE: 39006500 -125.421 -28.7487 -215.668 -28.7487 -134.439 -59.7215 -215.668 -59.7215 210.901 GPRESSURE: 39006500 -131.144 78.9426 -68.0779 -43.5019 -76.0954 -25.0804 -288.808 30.5827 297.082 PRESSAVG: 39006500 -24.6175 -29.7262 -67.0564 -29.7262 17.7628 -58.3112 -67.0564 -58.3112 16.4567 GPRESSAVG: 39006500 -25.4626 -28.251 -64.9422 -29.8512 18.2392 -60.2211 -69.0947 -58.3158 15.2348 TIMING: 39006500 CPU: 3027.9, 0.00979692/step Wall: 3027.9, 0.00979693/step, 29.9174 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39006500 1877.7741 10421.5781 6924.6044 89.9319 -81686.6156 670.5096 0.0000 0.0000 24378.8804 -37323.3371 309.8100 -61702.2175 -37154.6545 309.8865 -16.3197 29.9476 348795.1642 3.2007 2.6704 PRESSURE: 39007000 171.648 -22.7285 -466.815 -22.7285 -542.513 -159.73 -466.815 -159.73 250.522 GPRESSURE: 39007000 207.59 -92.5103 -644.224 -153.461 -456.458 -178.901 -430.327 -132.909 119.152 PRESSAVG: 39007000 -20.4233 -63.1689 -26.0224 -63.1689 -6.43033 -23.1317 -26.0224 -23.1317 -19.633 GPRESSAVG: 39007000 -19.8885 -62.3049 -27.3506 -62.2588 -7.36397 -21.5608 -25.1627 -23.2524 -19.5535 TIMING: 39007000 CPU: 3032.8, 0.0097877/step Wall: 3032.8, 0.0097877/step, 29.8878 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39007000 1831.6775 10458.1720 6898.9455 83.4478 -81532.8885 583.3888 0.0000 0.0000 24198.7643 -37478.4927 307.5210 -61677.2569 -37302.6511 308.6838 -40.1144 -43.2388 349812.2962 -15.4955 -15.6020 LDB: ============= START OF LOAD BALANCING ============== 3037.95 LDB: ============== END OF LOAD BALANCING =============== 3037.95 LDB: =============== DONE WITH MIGRATION ================ 3037.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3038.35 LDB: Largest compute 77 load 0.043111 is 13.0% of average load 0.330664 LDB: Average compute 0.012507 is 3.8% of average load 0.330664 LDB: TIME 3038.35 LOAD: AVG 0.330664 MAX 0.36946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3038.35 LOAD: AVG 0.330664 MAX 0.36946 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3038.36 LOAD: AVG 0.330664 MAX 0.349209 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3038.36 LDB: =============== DONE WITH MIGRATION ================ 3038.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39007500 -284.689 115.261 139.202 115.261 -87.2335 41.3074 139.202 41.3074 -769.158 GPRESSURE: 39007500 -264.669 -46.1302 25.183 150.333 -10.3733 -24.2248 170.612 20.0201 -791.906 PRESSAVG: 39007500 25.8613 -57.3851 15.9498 -57.3851 -39.8655 10.7932 15.9498 10.7932 -2.07778 GPRESSAVG: 39007500 26.5801 -56.1487 18.0304 -58.3819 -39.4958 10.17 16.322 12.2076 -1.28085 TIMING: 39007500 CPU: 3037.73, 0.00987272/step Wall: 3037.73, 0.00987272/step, 30.1461 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39007500 1887.7148 10509.2046 6908.6113 92.3276 -81347.0762 568.7414 0.0000 0.0000 24105.8430 -37274.6337 306.3402 -61380.4766 -37100.1393 308.0560 -380.3604 -355.6492 350912.1982 -5.3607 -4.7322 PRESSURE: 39008000 22.8068 157.804 55.1394 157.804 -73.9879 297.118 55.1394 297.118 403.856 GPRESSURE: 39008000 223.348 114.898 133.788 105.087 -116.81 172.786 14.7052 180.813 223.868 PRESSAVG: 39008000 -7.08412 -74.8848 25.2133 -74.8848 -26.7637 45.4691 25.2133 45.4691 -13.3259 GPRESSAVG: 39008000 -6.68387 -73.6796 24.8783 -75.8358 -25.9166 45.1865 25.842 44.2525 -13.2647 TIMING: 39008000 CPU: 3042.64, 0.00980437/step Wall: 3042.64, 0.00980437/step, 29.936 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39008000 1860.8683 10324.0410 6951.5273 97.4496 -81749.2701 757.0070 0.0000 0.0000 24326.5482 -37431.8287 309.1449 -61758.3769 -37256.2661 308.9349 117.5584 110.1350 349505.1080 -15.7245 -15.2884 PRESSURE: 39008500 281.139 102.193 123.976 102.193 -6.6621 -11.7051 123.976 -11.7051 208.216 GPRESSURE: 39008500 267.356 11.4321 166.035 -81.5027 13.1482 103.782 152.705 -18.775 278.141 PRESSAVG: 39008500 6.52508 -11.6104 52.9436 -11.6104 -10.4309 39.6218 52.9436 39.6218 1.0665 GPRESSAVG: 39008500 5.23859 -11.8697 55.245 -12.8055 -10.9069 39.5096 52.436 39.1787 2.499 TIMING: 39008500 CPU: 3047.53, 0.00978478/step Wall: 3047.53, 0.00978478/step, 29.8748 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39008500 1907.8095 10504.0265 6874.7515 85.4112 -81795.7707 673.2669 0.0000 0.0000 24612.6854 -37137.8195 312.7812 -61750.5049 -36971.8797 309.0739 160.8976 186.2153 350108.3780 -0.9464 -1.0564 LDB: ============= START OF LOAD BALANCING ============== 3053.67 LDB: ============== END OF LOAD BALANCING =============== 3053.67 LDB: =============== DONE WITH MIGRATION ================ 3053.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3054.06 LDB: Largest compute 77 load 0.044429 is 13.4% of average load 0.330399 LDB: Average compute 0.012446 is 3.8% of average load 0.330399 LDB: TIME 3054.06 LOAD: AVG 0.330399 MAX 0.362753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3054.07 LOAD: AVG 0.330399 MAX 0.362753 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3054.07 LOAD: AVG 0.330399 MAX 0.349691 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3054.07 LDB: =============== DONE WITH MIGRATION ================ 3054.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39009000 -128.798 173.207 -190.946 173.207 -134.135 -116.257 -190.946 -116.257 -473.832 GPRESSURE: 39009000 -58.7042 42.3153 -69.3541 219.001 -159.096 -85.8484 -93.3722 -184.71 -450.233 PRESSAVG: 39009000 54.5048 -8.85569 -16.5079 -8.85569 -5.69339 15.4699 -16.5079 15.4699 22.0894 GPRESSAVG: 39009000 56.2949 -8.80726 -15.1665 -7.91589 -3.55119 14.4738 -16.5848 15.6674 21.6888 TIMING: 39009000 CPU: 3052.48, 0.00989595/step Wall: 3052.48, 0.00989595/step, 30.2129 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39009000 1912.7339 10367.3896 6867.7324 78.8309 -81541.3275 615.7148 0.0000 0.0000 24599.2502 -37099.6758 312.6105 -61698.9259 -36912.7341 310.9843 -245.5881 -222.6775 350962.6817 23.6336 24.8108 PRESSURE: 39009500 472.742 346.563 -59.9157 346.563 284.287 -111.877 -59.9157 -111.877 53.6682 GPRESSURE: 39009500 482.203 282.862 -75.3508 412.898 351.047 70.6889 -68.158 -13.8266 52.8285 PRESSAVG: 39009500 66.1363 -7.27756 -16.5815 -7.27756 -34.3849 -19.4247 -16.5815 -19.4247 2.90291 GPRESSAVG: 39009500 66.6873 -7.36041 -17.3002 -6.54888 -34.4298 -19.0568 -15.891 -21.1132 2.01746 TIMING: 39009500 CPU: 3057.36, 0.00976887/step Wall: 3057.36, 0.00976887/step, 29.8236 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39009500 1887.2829 10649.5809 6847.4921 88.8173 -81367.3601 510.8590 0.0000 0.0000 24460.9446 -36922.3834 310.8529 -61383.3280 -36752.0485 310.1790 270.2326 295.3594 350311.0289 11.5514 11.4250 PRESSURE: 39010000 -141.922 -77.2501 90.9286 -77.2501 -304.143 -158.833 90.9286 -158.833 -121.125 GPRESSURE: 39010000 -160.603 -98.1294 5.60372 -99.7405 -238.208 -156.923 -2.97651 -9.84336 -120.077 PRESSAVG: 39010000 -2.01957 -32.6064 -4.50488 -32.6064 25.7531 20.1584 -4.50488 20.1584 27.7557 GPRESSAVG: 39010000 -1.86659 -32.3863 -5.70315 -31.5031 26.0691 20.4054 -5.13773 21.3613 26.7692 TIMING: 39010000 CPU: 3062.25, 0.00977394/step Wall: 3062.25, 0.00977394/step, 29.8377 hours remaining, 3788.250000 MB of memory 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 1884.0108 10398.9936 6892.2861 101.1408 -81416.5022 575.3737 0.0000 0.0000 24421.7510 -37142.9462 310.3548 -61564.6971 -36956.3762 310.5510 -189.0635 -172.9626 351105.6473 17.1631 16.9906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39010000 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: 39010500 333.959 -204.788 -13.8655 -204.788 272.295 -120.759 -13.8655 -120.759 -314.254 GPRESSURE: 39010500 336.666 -116.828 50.0598 -215.697 353.106 -56.9791 -86.8517 -186.669 -352.044 PRESSAVG: 39010500 27.3911 -33.7356 12.3536 -33.7356 26.8183 -38.5556 12.3536 -38.5556 -8.04947 GPRESSAVG: 39010500 25.015 -32.6014 11.7268 -33.6702 26.8967 -36.9635 13.1394 -37.0156 -7.62495 TIMING: 39010500 CPU: 3067.13, 0.00975638/step Wall: 3067.13, 0.00975638/step, 29.7827 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39010500 1907.4177 10438.3362 6875.1016 94.9946 -81597.4123 622.9006 0.0000 0.0000 24523.9803 -37134.6814 311.6539 -61658.6617 -36954.0891 310.5994 97.3334 112.5757 350670.8750 15.3867 14.7622 LDB: ============= START OF LOAD BALANCING ============== 3069.32 LDB: ============== END OF LOAD BALANCING =============== 3069.32 LDB: =============== DONE WITH MIGRATION ================ 3069.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3069.71 LDB: Largest compute 2528 load 0.041229 is 12.5% of average load 0.330505 LDB: Average compute 0.012469 is 3.8% of average load 0.330505 LDB: TIME 3069.71 LOAD: AVG 0.330505 MAX 0.355658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3069.71 LOAD: AVG 0.330505 MAX 0.355658 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3069.72 LOAD: AVG 0.330505 MAX 0.349569 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3069.72 LDB: =============== DONE WITH MIGRATION ================ 3069.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39011000 -273.075 150.844 477.227 150.844 -77.8528 190.182 477.227 190.182 370.707 GPRESSURE: 39011000 -193.126 83.7998 449.626 15.2668 -41.3103 40.1738 338.724 0.299019 372.273 PRESSAVG: 39011000 35.6894 -104.464 3.88668 -104.464 -36.1597 -29.7438 3.88668 -29.7438 16.8503 GPRESSAVG: 39011000 36.6921 -106.003 4.92374 -103.979 -36.1168 -30.1264 3.13745 -31.9626 15.5709 TIMING: 39011000 CPU: 3072.02, 0.00979059/step Wall: 3072.02, 0.00979059/step, 29.8858 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39011000 1889.2014 10404.2736 6910.5532 82.4357 -81539.8042 738.6978 0.0000 0.0000 24343.9645 -37170.6781 309.3663 -61514.6426 -36994.4093 309.5906 6.5933 45.9456 351404.2436 5.4600 5.3821 PRESSURE: 39011500 97.1067 -210.013 -162.301 -210.013 203.165 167.658 -162.301 167.658 -292.146 GPRESSURE: 39011500 127.591 -207.957 -94.4703 -211.491 253.797 24.7416 -145.994 127.256 -276.663 PRESSAVG: 39011500 47.8076 -35.0217 -7.62224 -35.0217 -63.6597 -4.5257 -7.62224 -4.5257 -28.0255 GPRESSAVG: 39011500 48.2242 -33.9887 -6.84409 -37.0309 -63.455 -6.07398 -6.70247 -6.18683 -28.231 TIMING: 39011500 CPU: 3076.96, 0.00988601/step Wall: 3076.96, 0.00988601/step, 30.1757 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39011500 1898.9934 10391.9421 6908.5222 81.6233 -81100.0486 501.0456 0.0000 0.0000 24441.9291 -36875.9930 310.6112 -61317.9220 -36700.2955 309.2897 2.7086 34.9083 350538.5719 -14.6259 -14.4872 PRESSURE: 39012000 232.894 -168.714 232.38 -168.714 -247.407 309 232.38 309 -285.686 GPRESSURE: 39012000 200.483 -105.183 319.035 -6.10694 -145.505 203.776 305.654 452.068 -292.854 PRESSAVG: 39012000 19.4088 13.7698 3.02405 13.7698 -49.3845 -0.690955 3.02405 -0.690955 0.802766 GPRESSAVG: 39012000 19.9884 14.7883 1.79778 15.2786 -51.0054 -0.652646 1.4783 1.69204 0.983809 TIMING: 39012000 CPU: 3081.85, 0.00977062/step Wall: 3081.85, 0.00977062/step, 29.8221 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39012000 1894.2794 10464.7977 6864.6273 99.7578 -81428.3103 514.5179 0.0000 0.0000 24457.8025 -37132.5277 310.8129 -61590.3301 -36964.6785 310.5675 -100.0665 -79.2917 349482.5905 -9.7243 -10.0110 LDB: ============= START OF LOAD BALANCING ============== 3085.03 LDB: ============== END OF LOAD BALANCING =============== 3085.03 LDB: =============== DONE WITH MIGRATION ================ 3085.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3085.42 LDB: Largest compute 77 load 0.041398 is 12.5% of average load 0.330753 LDB: Average compute 0.012501 is 3.8% of average load 0.330753 LDB: TIME 3085.42 LOAD: AVG 0.330753 MAX 0.366989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3085.42 LOAD: AVG 0.330753 MAX 0.366989 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3085.42 LOAD: AVG 0.330753 MAX 0.350309 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3085.43 LDB: =============== DONE WITH MIGRATION ================ 3085.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39012500 -400.197 -13.7324 -74.1431 -13.7324 -417.823 418.925 -74.1431 418.925 -119.366 GPRESSURE: 39012500 -227.76 -154.875 111.927 -1.8177 -352.043 196.148 -118.147 377.352 -216.505 PRESSAVG: 39012500 24.3506 31.8818 -79.7707 31.8818 -0.158613 24.683 -79.7707 24.683 -1.4356 GPRESSAVG: 39012500 23.6393 31.7711 -78.5423 29.7735 1.34678 20.9103 -79.898 24.5499 -0.381016 TIMING: 39012500 CPU: 3086.76, 0.00981723/step Wall: 3086.76, 0.00981723/step, 29.963 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39012500 1909.9606 10517.0697 6855.3430 88.5317 -81209.3161 466.7188 0.0000 0.0000 24652.9681 -36718.7242 313.2931 -61371.6923 -36540.5653 311.6249 -312.4619 -265.4361 350577.2936 7.5854 8.2017 PRESSURE: 39013000 -207.129 -83.1039 50.66 -83.1039 155.719 -371.805 50.66 -371.805 -622.188 GPRESSURE: 39013000 -180.884 0.795997 84.4325 -145.483 44.3253 -408.663 95.7785 -315.788 -514.411 PRESSAVG: 39013000 -8.39471 -5.90209 10.9091 -5.90209 18.5134 31.8319 10.9091 31.8319 52.8072 GPRESSAVG: 39013000 -7.13834 -3.07593 11.1172 -5.93346 17.1907 33.6317 11.4822 29.875 52.3454 TIMING: 39013000 CPU: 3091.62, 0.00971494/step Wall: 3091.62, 0.00971494/step, 29.6494 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39013000 1948.3643 10409.3825 6871.8530 84.6018 -81440.1039 581.6649 0.0000 0.0000 24490.9505 -37053.2868 311.2342 -61544.2373 -36867.3370 311.2763 -224.5329 -216.9901 349060.8039 20.9753 20.7993 PRESSURE: 39013500 -50.8711 -19.6807 552.722 -19.6807 228.412 84.6042 552.722 84.6042 -112.355 GPRESSURE: 39013500 116.402 93.3694 525.68 -176.12 199.311 92.5347 380.789 -50.9524 -189.347 PRESSAVG: 39013500 9.02373 -64.6144 15.5112 -64.6144 36.321 -70.5578 15.5112 -70.5578 13.0202 GPRESSAVG: 39013500 9.51643 -64.0346 17.6142 -68.3663 35.8093 -70.7552 14.6931 -71.8562 14.7412 TIMING: 39013500 CPU: 3096.5, 0.009764/step Wall: 3096.5, 0.009764/step, 29.7978 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39013500 1938.9386 10404.0823 6856.6847 97.6303 -81342.2838 635.1621 0.0000 0.0000 24365.8221 -37043.9637 309.6440 -61409.7858 -36864.7916 310.3749 21.7285 42.1219 349995.6433 19.4550 20.0223 LDB: ============= START OF LOAD BALANCING ============== 3100.64 LDB: ============== END OF LOAD BALANCING =============== 3100.64 LDB: =============== DONE WITH MIGRATION ================ 3100.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3101.04 LDB: Largest compute 100 load 0.039566 is 11.9% of average load 0.331440 LDB: Average compute 0.012470 is 3.8% of average load 0.331440 LDB: TIME 3101.04 LOAD: AVG 0.33144 MAX 0.359295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3101.04 LOAD: AVG 0.33144 MAX 0.359295 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3101.05 LOAD: AVG 0.33144 MAX 0.351091 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3101.05 LDB: =============== DONE WITH MIGRATION ================ 3101.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39014000 -102.463 -193.049 97.2144 -193.049 -156.669 47.8943 97.2144 47.8943 -531.202 GPRESSURE: 39014000 -90.6301 -9.79628 -29.6613 -179.239 -168.087 71.5143 123.787 4.52144 -475.647 PRESSAVG: 39014000 -22.9131 -29.7909 24.8665 -29.7909 31.2462 -39.1035 24.8665 -39.1035 8.18602 GPRESSAVG: 39014000 -23.4905 -29.2427 23.5805 -29.3092 30.0852 -39.3085 24.4253 -37.2964 8.4521 TIMING: 39014000 CPU: 3101.4, 0.00980397/step Wall: 3101.4, 0.00980397/step, 29.9184 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39014000 1843.0263 10374.4304 6878.6864 89.1651 -81348.7010 681.8593 0.0000 0.0000 24610.3972 -36871.1364 312.7521 -61481.5336 -36688.5262 311.1043 -263.4447 -244.7879 350701.5967 5.5064 5.0156 PRESSURE: 39014500 5.78172 -58.4766 -28.2675 -58.4766 242.467 -122.057 -28.2675 -122.057 503.877 GPRESSURE: 39014500 -6.87672 -51.8913 82.9664 94.9847 292.063 -73.111 18.2126 -144.832 488.876 PRESSAVG: 39014500 -31.7558 -72.4201 -39.3555 -72.4201 23.1236 -43.0697 -39.3555 -43.0697 -0.216124 GPRESSAVG: 39014500 -31.0748 -72.8239 -38.1514 -73.776 25.9955 -41.4844 -38.3943 -42.4237 0.11315 TIMING: 39014500 CPU: 3106.31, 0.00981357/step Wall: 3106.31, 0.00981357/step, 29.9464 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39014500 1858.4539 10488.1743 6902.0014 79.1760 -81638.7467 814.9529 0.0000 0.0000 24413.3811 -37082.6071 310.2484 -61495.9882 -36909.0023 310.8110 250.7083 258.0207 349867.6865 -2.9495 -1.6554 WRITING COORDINATES TO DCD FILE AT STEP 39015000 WRITING COORDINATES TO RESTART FILE AT STEP 39015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39015000 44.1511 -147.072 23.3506 -147.072 20.3439 148.186 23.3506 148.186 -430.569 GPRESSURE: 39015000 123.925 -239.795 41.1214 28.2213 -163.687 46.6418 -42.7883 70.7057 -216.628 PRESSAVG: 39015000 -28.9403 -0.804655 -33.0558 -0.804655 2.54743 -44.6226 -33.0558 -44.6226 27.666 GPRESSAVG: 39015000 -29.0131 -0.807511 -32.9854 -2.25089 1.65636 -42.8245 -33.3104 -43.9626 26.9945 TIMING: 39015000 CPU: 3111.21, 0.00981125/step Wall: 3111.21, 0.00981125/step, 29.9379 hours remaining, 3788.250000 MB of memory 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 1902.2127 10377.9572 6889.9763 90.8881 -81393.8237 593.2479 0.0000 0.0000 24383.8491 -37155.6925 309.8731 -61539.5416 -36971.2825 310.3347 -122.0247 -85.4635 350707.0483 0.4244 -0.1207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39015000 WRITING VELOCITIES TO RESTART FILE AT STEP 39015000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3116.37 LDB: ============== END OF LOAD BALANCING =============== 3116.37 LDB: =============== DONE WITH MIGRATION ================ 3116.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3116.76 LDB: Largest compute 2528 load 0.043940 is 13.3% of average load 0.329495 LDB: Average compute 0.012443 is 3.8% of average load 0.329495 LDB: TIME 3116.76 LOAD: AVG 0.329495 MAX 0.358389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3116.77 LOAD: AVG 0.329495 MAX 0.358389 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3116.77 LOAD: AVG 0.329495 MAX 0.34833 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3116.77 LDB: =============== DONE WITH MIGRATION ================ 3116.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 39015500 549.077 20.4035 113.854 20.4035 -236.509 204.052 113.854 204.052 31.5744 GPRESSURE: 39015500 445.595 -20.906 158.242 106.662 -158.475 247.621 -51.5113 319.661 65.6866 PRESSAVG: 39015500 55.1064 22.8226 -9.44557 22.8226 1.53507 -37.1831 -9.44557 -37.1831 16.6593 GPRESSAVG: 39015500 57.8422 23.8477 -8.576 22.982 1.0679 -39.488 -11.7299 -38.2843 14.3078 TIMING: 39015500 CPU: 3116.16, 0.00988632/step Wall: 3116.16, 0.00988632/step, 30.1656 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39015500 1899.6810 10420.3400 6938.7474 92.1788 -81304.0553 625.0673 0.0000 0.0000 24269.9026 -37058.1382 308.4251 -61328.0408 -36869.7315 309.6225 114.7144 117.6022 350882.6198 24.4336 24.4060 PRESSURE: 39016000 -332.553 37.6676 84.3579 37.6676 -147.717 16.1997 84.3579 16.1997 122.52 GPRESSURE: 39016000 -227.145 -156.274 313.628 18.3372 -226.336 -5.66541 50.5122 70.5153 172.271 PRESSAVG: 39016000 42.1616 -60.2233 54.5668 -60.2233 -5.53915 25.0509 54.5668 25.0509 -7.78128 GPRESSAVG: 39016000 41.9952 -60.4408 56.6503 -62.5527 -7.3348 26.3331 53.3699 26.4145 -8.03296 TIMING: 39016000 CPU: 3121.05, 0.00979013/step Wall: 3121.05, 0.00979013/step, 29.8708 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39016000 1903.1192 10309.9467 6855.1991 84.0619 -81318.7665 514.5166 0.0000 0.0000 24502.8326 -37149.0905 311.3852 -61651.9231 -36956.1467 310.7579 -119.2501 -93.7367 351633.3641 9.6137 8.8758 PRESSURE: 39016500 -251.896 -14.5468 62.2488 -14.5468 -146.36 -202.051 62.2488 -202.051 -314.908 GPRESSURE: 39016500 -151.367 27.4016 90.7506 -185.827 -208.296 -153.813 -23.6081 -166.063 -361.025 PRESSAVG: 39016500 -22.2117 -42.7285 18.6419 -42.7285 65.7222 -63.5958 18.6419 -63.5958 -27.1055 GPRESSAVG: 39016500 -20.919 -41.2223 15.176 -43.2724 64.8453 -64.5149 18.2056 -65.3029 -27.67 TIMING: 39016500 CPU: 3125.99, 0.0098858/step Wall: 3125.99, 0.0098858/step, 30.1613 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39016500 1976.3234 10433.5506 6862.8935 93.1684 -81195.8628 538.1575 0.0000 0.0000 24229.9245 -37061.8449 307.9170 -61291.7695 -36879.8817 309.8978 -237.7212 -240.2293 351961.0072 5.4683 5.4188 LDB: ============= START OF LOAD BALANCING ============== 3132.14 LDB: ============== END OF LOAD BALANCING =============== 3132.14 LDB: =============== DONE WITH MIGRATION ================ 3132.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3132.53 LDB: Largest compute 77 load 0.043279 is 13.2% of average load 0.328382 LDB: Average compute 0.012441 is 3.8% of average load 0.328382 LDB: TIME 3132.53 LOAD: AVG 0.328382 MAX 0.354696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3132.53 LOAD: AVG 0.328382 MAX 0.354696 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3132.53 LOAD: AVG 0.328382 MAX 0.346777 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3132.54 LDB: =============== DONE WITH MIGRATION ================ 3132.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39017000 56.8631 -67.1484 -232.724 -67.1484 218.848 -159.327 -232.724 -159.327 568.095 GPRESSURE: 39017000 61.9194 -212.983 -188.964 -121.107 244.87 -27.1403 -118.692 -147.906 538.699 PRESSAVG: 39017000 -59.2329 -56.0602 -6.49321 -56.0602 28.4881 -24.6281 -6.49321 -24.6281 9.83354 GPRESSAVG: 39017000 -59.8373 -56.3988 -6.0517 -55.4478 28.289 -25.3488 -7.20381 -24.8169 9.80515 TIMING: 39017000 CPU: 3130.93, 0.00987791/step Wall: 3130.93, 0.00987791/step, 30.1359 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39017000 1901.0670 10580.0451 6920.4953 102.1596 -81219.2220 625.7823 0.0000 0.0000 24342.3760 -36747.2967 309.3461 -61089.6728 -36568.5645 311.0554 281.2688 281.8292 350895.3008 -6.9704 -7.2477 PRESSURE: 39017500 -22.7017 147.982 -197.81 147.982 -920.695 -98.1196 -197.81 -98.1196 -104.974 GPRESSURE: 39017500 -71.6021 164.594 -209.035 144.055 -772.022 46.6614 -67.3139 -46.4748 -52.5114 PRESSAVG: 39017500 -37.7555 -107.238 -76.0988 -107.238 -17.2247 7.63532 -76.0988 7.63532 7.31502 GPRESSAVG: 39017500 -36.124 -107.082 -74.0729 -106.359 -14.5181 8.5473 -73.4686 10.3351 7.94821 TIMING: 39017500 CPU: 3135.79, 0.00972362/step Wall: 3135.79, 0.00972362/step, 29.6638 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39017500 1913.9063 10401.8530 6909.3636 89.0132 -81400.1713 560.9103 0.0000 0.0000 24479.7729 -37045.3519 311.0921 -61525.1248 -36863.4299 311.1928 -349.4572 -298.7119 350727.6837 -15.8884 -14.2313 PRESSURE: 39018000 -120.307 -234.632 201.373 -234.632 -39.9797 -359.024 201.373 -359.024 388.139 GPRESSURE: 39018000 -65.1052 -302.627 313.164 -144.506 -98.851 -419.223 205.091 -275.325 389.998 PRESSAVG: 39018000 25.4791 -69.6516 -27.4597 -69.6516 -2.30884 -37.0112 -27.4597 -37.0112 -7.54183 GPRESSAVG: 39018000 26.0252 -69.3636 -29.0404 -72.5966 -1.00926 -37.0091 -29.0049 -38.7629 -8.50396 TIMING: 39018000 CPU: 3140.7, 0.00980271/step Wall: 3140.7, 0.00980271/step, 29.9037 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39018000 1888.7431 10598.5240 6919.0541 91.5635 -81776.8914 734.4285 0.0000 0.0000 24276.0562 -37268.5219 308.5033 -61544.5781 -37085.7835 310.5816 75.9507 75.3471 349518.6094 5.2095 5.5040 PRESSURE: 39018500 94.5154 317.119 -220.612 317.119 -3.62027 -4.72259 -220.612 -4.72259 206.91 GPRESSURE: 39018500 136.129 437.895 -393.667 428.953 44.9767 -46.791 -341.364 -149.338 125.847 PRESSAVG: 39018500 6.86521 -8.93699 -50.2677 -8.93699 42.4124 -28.4909 -50.2677 -28.4909 9.69885 GPRESSAVG: 39018500 6.39774 -8.92342 -50.4092 -9.2386 41.7851 -26.4542 -51.6025 -28.7328 10.5308 TIMING: 39018500 CPU: 3145.59, 0.00979261/step Wall: 3145.59, 0.00979261/step, 29.8716 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39018500 1870.5016 10309.1230 6947.9045 83.3522 -81803.7615 942.8401 0.0000 0.0000 24317.5008 -37332.5392 309.0300 -61650.0401 -37154.8532 309.9203 99.2683 102.3178 350446.0213 19.6588 19.5712 LDB: ============= START OF LOAD BALANCING ============== 3147.78 LDB: ============== END OF LOAD BALANCING =============== 3147.78 LDB: =============== DONE WITH MIGRATION ================ 3147.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3148.18 LDB: Largest compute 2792 load 0.043344 is 13.1% of average load 0.330233 LDB: Average compute 0.012461 is 3.8% of average load 0.330233 LDB: TIME 3148.18 LOAD: AVG 0.330233 MAX 0.356483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3148.18 LOAD: AVG 0.330233 MAX 0.356483 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3148.18 LOAD: AVG 0.330233 MAX 0.349526 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3148.18 LDB: =============== DONE WITH MIGRATION ================ 3148.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39019000 -380.162 47.3592 -221.715 47.3592 -667.533 94.8541 -221.715 94.8541 -510.727 GPRESSURE: 39019000 -413.665 -72.3662 -202.174 -33.0636 -506.725 274.455 -177.612 200.302 -598.866 PRESSAVG: 39019000 -15.8255 -76.6039 -46.4363 -76.6039 34.766 -9.00698 -46.4363 -9.00698 7.98707 GPRESSAVG: 39019000 -15.0741 -79.4882 -45.081 -77.3604 36.0623 -9.80907 -44.327 -8.5392 8.87224 TIMING: 39019000 CPU: 3150.51, 0.00983612/step Wall: 3150.51, 0.00983612/step, 30.0029 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39019000 1956.1850 10474.3957 6867.0492 79.6822 -81442.7500 548.2472 0.0000 0.0000 24176.5118 -37340.6789 307.2383 -61517.1907 -37166.3029 309.7664 -519.4739 -506.4187 350848.7673 8.9759 9.9535 PRESSURE: 39019500 649.724 -129.932 -41.5346 -129.932 -76.2311 126.125 -41.5346 126.125 157.323 GPRESSURE: 39019500 631.837 -219.106 30.9706 -178.595 87.2192 -27.5191 -137.378 92.7123 142.949 PRESSAVG: 39019500 37.5801 -44.0118 -35.1083 -44.0118 52.5389 -1.32514 -35.1083 -1.32514 -1.20442 GPRESSAVG: 39019500 35.7286 -41.3283 -34.3683 -44.208 53.1847 -4.04914 -34.2602 -2.76161 -0.85755 TIMING: 39019500 CPU: 3155.45, 0.00987052/step Wall: 3155.45, 0.00987052/step, 30.1065 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39019500 1892.2517 10551.9080 6857.3020 89.3518 -81661.5798 597.8961 0.0000 0.0000 24549.8295 -37123.0406 311.9824 -61672.8701 -36947.8516 309.5770 243.6052 287.3352 348646.0127 29.6382 29.3519 WRITING COORDINATES TO DCD FILE AT STEP 39020000 WRITING COORDINATES TO RESTART FILE AT STEP 39020000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39020000 218.257 11.5118 -52.8715 11.5118 -272.408 -13.6874 -52.8715 -13.6874 -322.612 GPRESSURE: 39020000 287.077 35.9115 106.152 -79.7776 -229.703 107.797 -107.994 -92.3997 -391.486 PRESSAVG: 39020000 25.6876 -49.9665 29.4679 -49.9665 18.0875 8.06303 29.4679 8.06303 -8.95222 GPRESSAVG: 39020000 26.0564 -49.8457 29.3886 -49.6453 18.5085 8.46077 30.9771 5.98067 -8.94034 TIMING: 39020000 CPU: 3160.37, 0.00985326/step Wall: 3160.37, 0.00985326/step, 30.0524 hours remaining, 3788.250000 MB of memory 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 1969.7321 10357.6400 6883.1737 91.5901 -81585.1185 598.4426 0.0000 0.0000 24327.2523 -37357.2878 309.1539 -61684.5401 -37173.5997 310.0796 -125.5878 -111.3706 348939.5517 11.6076 11.8749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39020000 WRITING VELOCITIES TO RESTART FILE AT STEP 39020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3163.65 LDB: ============== END OF LOAD BALANCING =============== 3163.65 LDB: =============== DONE WITH MIGRATION ================ 3163.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3164.05 LDB: Largest compute 2504 load 0.043905 is 13.3% of average load 0.330632 LDB: Average compute 0.012461 is 3.8% of average load 0.330632 LDB: TIME 3164.05 LOAD: AVG 0.330632 MAX 0.359257 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3164.05 LOAD: AVG 0.330632 MAX 0.359257 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3164.05 LOAD: AVG 0.330632 MAX 0.350198 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3164.06 LDB: =============== DONE WITH MIGRATION ================ 3164.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39020500 -335.722 -156.866 -23.9946 -156.866 -544.61 -174.155 -23.9946 -174.155 -539.491 GPRESSURE: 39020500 -261.235 -66.7558 86.8448 -166.795 -616.396 -278.806 156.932 -116.102 -432.631 PRESSAVG: 39020500 32.7109 -64.5695 -4.45066 -64.5695 -35.938 48.1245 -4.45066 48.1245 -4.78282 GPRESSAVG: 39020500 32.4028 -62.8384 -4.49424 -64.7555 -36.1906 49.8524 -6.00639 46.8795 -4.5974 TIMING: 39020500 CPU: 3165.41, 0.010081/step Wall: 3165.41, 0.010081/step, 30.7457 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39020500 1921.1732 10402.4110 6784.9723 84.3845 -81908.8985 679.1043 0.0000 0.0000 24368.4468 -37668.4064 309.6774 -62036.8531 -37499.0657 308.8693 -473.2745 -436.7540 349864.7733 -2.6700 -2.7951 PRESSURE: 39021000 215.651 121.526 271 121.526 -111.805 218.552 271 218.552 -21.517 GPRESSURE: 39021000 325.022 63.2402 337.913 234.773 18.5965 289.58 117.482 202.163 -228.912 PRESSAVG: 39021000 94.0101 -5.6102 105.784 -5.6102 -55.9114 -62.0894 105.784 -62.0894 -11.5873 GPRESSAVG: 39021000 94.0044 -6.95965 105.964 -4.2663 -57.2911 -60.7268 107.153 -61.7339 -10.9207 TIMING: 39021000 CPU: 3170.31, 0.00979279/step Wall: 3170.31, 0.00979279/step, 29.8653 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39021000 1862.9265 10446.2613 6899.9149 81.7377 -81805.6250 858.1521 0.0000 0.0000 24303.2674 -37353.3652 308.8491 -61656.6325 -37181.1427 308.1967 27.4432 38.2356 350535.8005 8.8371 8.5975 PRESSURE: 39021500 38.8602 17.6076 -148.254 17.6076 555.993 139.781 -148.254 139.781 41.3037 GPRESSURE: 39021500 -55.7319 41.6249 -22.2943 -45.5221 579.433 195.461 -37.2573 28.2844 127.14 PRESSAVG: 39021500 -35.0759 -47.3408 29.4028 -47.3408 -1.33872 19.3607 29.4028 19.3607 -5.55215 GPRESSAVG: 39021500 -34.9259 -45.3689 30.1024 -47.9472 -1.31949 20.005 27.7553 20.0156 -5.62253 TIMING: 39021500 CPU: 3175.21, 0.00979457/step Wall: 3175.21, 0.00979457/step, 29.8694 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39021500 1879.8356 10449.3522 6850.5177 96.0620 -81331.9802 543.0620 0.0000 0.0000 24396.3928 -37116.7579 310.0325 -61513.1507 -36943.0020 310.3034 212.0522 216.9469 350437.9509 -13.9889 -13.9560 LDB: ============= START OF LOAD BALANCING ============== 3179.35 LDB: ============== END OF LOAD BALANCING =============== 3179.35 LDB: =============== DONE WITH MIGRATION ================ 3179.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3179.74 LDB: Largest compute 2464 load 0.042002 is 12.8% of average load 0.329065 LDB: Average compute 0.012425 is 3.8% of average load 0.329065 LDB: TIME 3179.74 LOAD: AVG 0.329065 MAX 0.361457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3179.75 LOAD: AVG 0.329065 MAX 0.361457 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3179.75 LOAD: AVG 0.329065 MAX 0.348596 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3179.75 LDB: =============== DONE WITH MIGRATION ================ 3179.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39022000 -157.606 -120.297 201.963 -120.297 -192.289 -632.395 201.963 -632.395 -69.4026 GPRESSURE: 39022000 -61.0373 -230.599 265.549 -187.027 -253.817 -491.291 200.54 -556.758 -64.7657 PRESSAVG: 39022000 -33.5766 -38.8431 -11.6919 -38.8431 24.9391 1.66988 -11.6919 1.66988 51.6378 GPRESSAVG: 39022000 -33.8775 -39.7459 -11.4999 -39.5969 25.1916 1.06398 -11.2532 0.528209 51.3675 TIMING: 39022000 CPU: 3180.12, 0.00982544/step Wall: 3180.12, 0.00982544/step, 29.9621 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39022000 1934.1950 10446.5327 6871.5084 86.0492 -81461.2199 562.1615 0.0000 0.0000 24423.9236 -37136.8495 310.3824 -61560.7731 -36947.3833 311.0669 -139.7659 -126.5401 350716.1767 14.3334 14.2272 PRESSURE: 39022500 313.34 -170.914 -267.202 -170.914 -204.528 144.153 -267.202 144.153 334.034 GPRESSURE: 39022500 380.645 134.219 -112.74 -272.162 -264.475 77.192 -266.787 324.238 263.442 PRESSAVG: 39022500 16.4658 -37.2839 28.2406 -37.2839 2.73311 -44.9174 28.2406 -44.9174 15.0098 GPRESSAVG: 39022500 16.4888 -38.7277 28.0059 -37.0016 3.34757 -46.4845 27.3137 -46.3488 14.9826 TIMING: 39022500 CPU: 3185.06, 0.00988643/step Wall: 3185.06, 0.00988643/step, 30.1467 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39022500 1863.1570 10415.1919 6842.5961 83.9790 -81546.9125 591.8478 0.0000 0.0000 24731.5650 -37018.5759 314.2919 -61750.1409 -36834.4138 310.8809 147.6155 126.5370 351162.9905 11.4029 11.6063 PRESSURE: 39023000 75.4711 24.9685 198.63 24.9685 529.316 48.1183 198.63 48.1183 108.243 GPRESSURE: 39023000 129.121 -65.8474 271.576 54.2012 540.981 -33.0461 -78.6256 -111.101 108.577 PRESSAVG: 39023000 -58.3559 -44.7309 -30.1317 -44.7309 51.4252 15.7147 -30.1317 15.7147 -12.72 GPRESSAVG: 39023000 -59.3941 -44.809 -31.6955 -45.9445 50.8451 16.728 -28.8805 17.3809 -12.8742 TIMING: 39023000 CPU: 3189.99, 0.00985379/step Wall: 3189.99, 0.0098538/step, 30.0459 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39023000 1924.1816 10516.6478 6838.2237 97.1148 -81666.3590 811.5863 0.0000 0.0000 24538.8025 -36939.8023 311.8423 -61478.6047 -36766.6848 311.1974 237.6765 259.5597 350465.3904 -6.5502 -7.1410 LDB: ============= START OF LOAD BALANCING ============== 3195.11 LDB: ============== END OF LOAD BALANCING =============== 3195.11 LDB: =============== DONE WITH MIGRATION ================ 3195.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3195.5 LDB: Largest compute 2522 load 0.042569 is 12.9% of average load 0.329113 LDB: Average compute 0.012473 is 3.8% of average load 0.329113 LDB: TIME 3195.5 LOAD: AVG 0.329113 MAX 0.361924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3195.5 LOAD: AVG 0.329113 MAX 0.361924 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3195.51 LOAD: AVG 0.329113 MAX 0.348676 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3195.51 LDB: =============== DONE WITH MIGRATION ================ 3195.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39023500 -782.068 203.612 -3.50735 203.612 -416.732 178.983 -3.50735 178.983 149.337 GPRESSURE: 39023500 -671.746 -14.4372 -78.553 97.9031 -553.97 -35.675 -116.47 329.383 266.605 PRESSAVG: 39023500 -51.7648 14.39 5.95275 14.39 59.3438 17.0591 5.95275 17.0591 -6.45821 GPRESSAVG: 39023500 -51.4314 14.1272 5.43112 14.0396 58.0728 19.4293 5.92213 15.4045 -5.3651 TIMING: 39023500 CPU: 3194.9, 0.00981646/step Wall: 3194.9, 0.00981646/step, 29.9307 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39023500 1914.9211 10322.8426 6881.9988 94.8258 -81405.0202 417.9229 0.0000 0.0000 24473.7584 -37298.7506 311.0157 -61772.5091 -37122.5830 310.1871 -349.8209 -319.7034 350775.1281 0.3736 0.4254 PRESSURE: 39024000 -247.596 -17.8804 -70.6256 -17.8804 362.694 146.04 -70.6256 146.04 13.2659 GPRESSURE: 39024000 -228.774 -18.3576 -40.4644 -145.912 307.859 -27.6995 -16.391 264.81 99.5237 PRESSAVG: 39024000 -38.2686 -12.5766 -36.0408 -12.5766 51.6047 40.2762 -36.0408 40.2762 13.3649 GPRESSAVG: 39024000 -40.1241 -10.4256 -35.2072 -12.195 53.263 41.1166 -36.6775 40.1669 12.8452 TIMING: 39024000 CPU: 3199.82, 0.0098418/step Wall: 3199.82, 0.00984181/step, 30.0066 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39024000 1886.9361 10536.0898 6824.4362 94.6808 -81217.2837 639.4316 0.0000 0.0000 24246.2477 -36989.4615 308.1245 -61235.7092 -36816.4974 310.0560 42.7882 59.5363 350970.7690 8.9003 8.6614 PRESSURE: 39024500 122.343 366.026 -22.9302 366.026 325.271 -59.3536 -22.9302 -59.3536 -89.7182 GPRESSURE: 39024500 218.943 330.251 169.73 288.073 467.964 54.0298 207.467 -128.997 -212.152 PRESSAVG: 39024500 -11.1574 4.83971 33.8135 4.83971 24.7196 29.1704 33.8135 29.1704 18.2569 GPRESSAVG: 39024500 -11.3577 4.86595 33.4141 4.906 25.3505 29.8083 34.5153 30.8941 18.8978 TIMING: 39024500 CPU: 3204.76, 0.00988046/step Wall: 3204.76, 0.00988046/step, 30.1231 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39024500 1925.7610 10409.4026 6834.8528 81.4456 -81375.6298 703.5602 0.0000 0.0000 24289.9024 -37130.7052 308.6792 -61420.6076 -36942.3389 310.8430 119.2986 158.2519 350104.1813 10.6064 10.9635 LDB: ============= START OF LOAD BALANCING ============== 3210.89 LDB: ============== END OF LOAD BALANCING =============== 3210.89 LDB: =============== DONE WITH MIGRATION ================ 3210.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3211.29 LDB: Largest compute 2522 load 0.042144 is 12.8% of average load 0.330002 LDB: Average compute 0.012497 is 3.8% of average load 0.330002 LDB: TIME 3211.29 LOAD: AVG 0.330002 MAX 0.35345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3211.29 LOAD: AVG 0.330002 MAX 0.35345 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3211.29 LOAD: AVG 0.330002 MAX 0.348666 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3211.3 LDB: =============== DONE WITH MIGRATION ================ 3211.3 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 56.0512 74.7247 -237.837 74.7247 -348.441 -81.454 -237.837 -81.454 278.244 GPRESSURE: 39025000 53.8316 229.091 -236.187 43.5324 -289.647 45.9935 -174.568 41.5186 221.204 PRESSAVG: 39025000 42.8465 -20.1929 4.8263 -20.1929 7.20041 -4.17229 4.8263 -4.17229 7.72747 GPRESSAVG: 39025000 43.3559 -22.2505 4.67468 -16.869 7.71161 -4.53468 0.59394 -3.4822 9.25808 TIMING: 39025000 CPU: 3209.72, 0.0099194/step Wall: 3209.72, 0.0099194/step, 30.2404 hours remaining, 3788.250000 MB of memory 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 1898.6616 10501.5005 6831.7639 97.2730 -81628.0244 720.9919 0.0000 0.0000 24602.0060 -36975.8275 312.6455 -61577.8335 -36798.0104 311.0047 -4.7152 -4.8707 348868.5992 19.2581 20.1085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39025000 PRESSURE: 39025500 -175.111 8.62373 -662.241 8.62373 52.4656 -119.627 -662.241 -119.627 90.3877 GPRESSURE: 39025500 -172.781 59.7937 -687.522 95.0547 127.07 -238.51 -726.223 25.373 87.4126 PRESSAVG: 39025500 20.3621 -21.6761 -54.5579 -21.6761 -54.5985 -32.3622 -54.5579 -32.3622 14.3234 GPRESSAVG: 39025500 20.333 -20.4278 -54.5693 -24.0781 -53.2322 -33.2703 -55.1141 -31.8355 12.9964 TIMING: 39025500 CPU: 3214.65, 0.00986468/step Wall: 3214.65, 0.00986468/step, 30.0722 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39025500 1954.2252 10587.3709 6792.9635 88.6998 -81745.9507 670.2317 0.0000 0.0000 24409.7188 -37242.7408 310.2019 -61652.4596 -37064.9678 310.2901 -10.7525 13.9003 350515.8143 -6.6377 -6.6343 PRESSURE: 39026000 138.631 -52.7948 -109.34 -52.7948 36.7885 -328.408 -109.34 -328.408 589.592 GPRESSURE: 39026000 138.928 -337.819 -46.5729 -80.0069 14.1168 -369.146 -18.6223 -38.7546 648.601 PRESSAVG: 39026000 63.9798 -29.1586 -9.50553 -29.1586 -51.9545 86.1892 -9.50553 86.1892 9.33788 GPRESSAVG: 39026000 63.5949 -31.2308 -9.09216 -27.3224 -52.3514 88.2832 -8.03624 86.3468 9.59587 TIMING: 39026000 CPU: 3219.56, 0.0098113/step Wall: 3219.56, 0.0098113/step, 29.9081 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39026000 1876.6328 10481.3128 6872.8083 93.8390 -81720.6626 766.2758 0.0000 0.0000 24614.5565 -37015.2374 312.8050 -61629.7939 -36835.3463 310.8022 255.0038 267.2154 350571.2167 7.1210 6.9465 PRESSURE: 39026500 -118.956 44.6116 30.9478 44.6116 186.494 93.9548 30.9478 93.9548 -72.9594 GPRESSURE: 39026500 -103.074 -34.6609 188.665 -104.351 131.915 -119.723 74.3817 38.3803 13.5076 PRESSAVG: 39026500 32.5793 -13.4973 10.5703 -13.4973 -14.1016 5.75887 10.5703 5.75887 -9.61607 GPRESSAVG: 39026500 34.7234 -15.4847 11.5676 -14.7821 -15.6878 5.18054 8.8691 8.29627 -9.83958 TIMING: 39026500 CPU: 3224.44, 0.00977317/step Wall: 3224.44, 0.00977316/step, 29.7905 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39026500 1910.6007 10442.1413 6870.4951 94.8602 -81325.5350 499.8804 0.0000 0.0000 24581.8576 -36925.6995 312.3894 -61507.5571 -36742.9827 310.9601 -1.8072 14.1164 351126.8304 2.9539 3.0653 LDB: ============= START OF LOAD BALANCING ============== 3226.63 LDB: ============== END OF LOAD BALANCING =============== 3226.63 LDB: =============== DONE WITH MIGRATION ================ 3226.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3227.02 LDB: Largest compute 2504 load 0.041272 is 12.5% of average load 0.330825 LDB: Average compute 0.012475 is 3.8% of average load 0.330825 LDB: TIME 3227.03 LOAD: AVG 0.330825 MAX 0.362931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3227.03 LOAD: AVG 0.330825 MAX 0.362931 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3227.03 LOAD: AVG 0.330825 MAX 0.350427 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3227.03 LDB: =============== DONE WITH MIGRATION ================ 3227.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 39027000 113.034 -126.284 161.698 -126.284 522.662 138.792 161.698 138.792 549.873 GPRESSURE: 39027000 248.622 -141.386 185.069 -160.824 480.679 4.57882 44.4153 316.142 482.805 PRESSAVG: 39027000 -2.69691 -71.2761 66.7006 -71.2761 -9.69555 14.4125 66.7006 14.4125 9.98696 GPRESSAVG: 39027000 -4.5744 -69.8916 67.9204 -70.8217 -8.34391 13.8343 65.7823 13.3964 9.63525 TIMING: 39027000 CPU: 3229.33, 0.00977283/step Wall: 3229.33, 0.00977283/step, 29.7881 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39027000 1889.5641 10481.9874 6841.1156 94.5132 -81781.2088 736.0265 0.0000 0.0000 24483.6542 -37254.3478 311.1415 -61738.0020 -37080.8222 310.0459 395.1897 404.0353 349241.4009 -0.8018 -1.0944 PRESSURE: 39027500 50.558 55.7931 89.645 55.7931 219.33 -219.48 89.645 -219.48 -206.706 GPRESSURE: 39027500 9.33678 31.1204 50.6326 119.856 128.069 -235.135 80.1594 -243.978 -44.4869 PRESSAVG: 39027500 -9.59197 -54.4739 -21.0564 -54.4739 14.0925 -42.1681 -21.0564 -42.1681 6.1643 GPRESSAVG: 39027500 -8.00766 -54.3922 -21.325 -53.8765 15.8793 -40.8052 -20.9483 -44.2818 5.65043 TIMING: 39027500 CPU: 3234.26, 0.00985814/step Wall: 3234.26, 0.00985814/step, 30.0468 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39027500 1874.4385 10353.1504 6863.2871 94.6528 -81981.6859 955.4205 0.0000 0.0000 24230.2518 -37610.4848 307.9212 -61840.7366 -37431.7951 309.1933 21.0605 30.9728 349288.8204 3.5549 4.5074 PRESSURE: 39028000 -212.2 -325.555 -121.067 -325.555 56.4326 146.166 -121.067 146.166 -114.82 GPRESSURE: 39028000 -116.823 -216.841 -208.197 -367.344 56.6284 41.0225 -42.823 123.865 -81.991 PRESSAVG: 39028000 42.7954 -50.2014 31.6106 -50.2014 -43.6214 5.94435 31.6106 5.94435 -10.4445 GPRESSAVG: 39028000 42.7043 -49.8171 31.1592 -50.36 -41.5 5.09786 32.6226 7.38341 -11.2597 TIMING: 39028000 CPU: 3239.19, 0.0098617/step Wall: 3239.19, 0.0098617/step, 30.0563 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39028000 1933.8196 10352.0537 6854.2796 87.9344 -81658.0719 719.4257 0.0000 0.0000 24353.8769 -37356.6819 309.4922 -61710.5588 -37176.1596 308.3534 -90.1960 -47.3953 350257.4639 -3.7568 -3.3518 LDB: ============= START OF LOAD BALANCING ============== 3242.37 LDB: ============== END OF LOAD BALANCING =============== 3242.37 LDB: =============== DONE WITH MIGRATION ================ 3242.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3242.77 LDB: Largest compute 2704 load 0.039726 is 12.1% of average load 0.329409 LDB: Average compute 0.012480 is 3.8% of average load 0.329409 LDB: TIME 3242.77 LOAD: AVG 0.329409 MAX 0.359183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3242.77 LOAD: AVG 0.329409 MAX 0.359183 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3242.78 LOAD: AVG 0.329409 MAX 0.348941 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3242.78 LDB: =============== DONE WITH MIGRATION ================ 3242.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39028500 -522.773 -458.495 -171.968 -458.495 -62.0935 76.2801 -171.968 76.2801 -315.686 GPRESSURE: 39028500 -420.188 -356.692 -114.766 -275.572 7.6774 115.415 -194.733 32.5118 -398.065 PRESSAVG: 39028500 -24.116 -65.2964 40.6279 -65.2964 -0.0752568 16.8471 40.6279 16.8471 -2.59331 GPRESSAVG: 39028500 -23.4364 -64.6949 41.4092 -64.8377 -0.68025 18.0589 40.4541 18.3205 -3.85758 TIMING: 39028500 CPU: 3244.11, 0.00984654/step Wall: 3244.11, 0.00984654/step, 30.0087 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39028500 1869.1321 10432.9686 6819.6329 90.3933 -81412.1835 606.4944 0.0000 0.0000 24239.7345 -37353.8277 308.0417 -61593.5622 -37173.7518 309.6044 -300.1841 -270.1921 351085.4235 -8.9282 -9.3247 PRESSURE: 39029000 -242.435 48.5308 124.431 48.5308 -293.5 -474.922 124.431 -474.922 63.8685 GPRESSURE: 39029000 -205.584 -77.9716 152.625 -125.08 -291.54 -526.977 -73.4678 -163.354 112.045 PRESSAVG: 39029000 -56.5158 -91.8944 -14.8499 -91.8944 9.95326 -2.51039 -14.8499 -2.51039 8.38653 GPRESSAVG: 39029000 -58.3015 -91.6251 -13.5052 -92.0785 10.0776 -1.38276 -15.0641 -4.05425 10.1125 TIMING: 39029000 CPU: 3248.99, 0.00975317/step Wall: 3248.99, 0.00975317/step, 29.7228 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39029000 1911.0679 10427.2439 6878.3438 101.0190 -81777.9861 627.9300 0.0000 0.0000 24638.9515 -37193.4301 313.1150 -61832.3816 -37011.2362 310.6294 -157.3555 -128.3592 349241.5949 -12.7253 -12.7038 PRESSURE: 39029500 22.5867 -133.928 -110.355 -133.928 -484.234 -90.6884 -110.355 -90.6884 -174.54 GPRESSURE: 39029500 38.7117 -153.676 -24.197 -160.791 -565.083 -44.0442 -301.105 -161.164 -12.9833 PRESSAVG: 39029500 19.4031 -38.7126 22.0468 -38.7126 -2.70492 -28.5345 22.0468 -28.5345 20.9195 GPRESSAVG: 39029500 20.7224 -37.4946 20.5614 -38.8196 -2.21978 -27.0268 23.1357 -28.9833 22.8509 TIMING: 39029500 CPU: 3253.9, 0.00982828/step Wall: 3253.9, 0.00982828/step, 29.9503 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39029500 1912.9423 10462.5384 6878.2753 96.6883 -81319.6472 517.1287 0.0000 0.0000 24332.4531 -37119.6211 309.2200 -61452.0742 -36940.6414 309.8016 -212.0623 -179.7847 350865.0291 12.5392 13.7845 LDB: ============= START OF LOAD BALANCING ============== 3258.06 LDB: ============== END OF LOAD BALANCING =============== 3258.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3258.07 LDB: ============= START OF LOAD BALANCING ============== 3258.46 LDB: Largest compute 100 load 0.040142 is 12.2% of average load 0.329935 LDB: Average compute 0.012450 is 3.8% of average load 0.329935 LDB: TIME 3258.46 LOAD: AVG 0.329935 MAX 0.355294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3258.46 LOAD: AVG 0.329935 MAX 0.355294 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3258.47 LOAD: AVG 0.329935 MAX 0.349331 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3258.47 LDB: =============== DONE WITH MIGRATION ================ 3258.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 39030000 403.712 -166.904 107.18 -166.904 224.235 -231.309 107.18 -231.309 -630.813 GPRESSURE: 39030000 357.901 -213.489 29.5316 -313.569 281.584 -73.5735 162.962 -110.748 -576.267 PRESSAVG: 39030000 -71.9397 -82.1193 18.4127 -82.1193 59.6714 -10.002 18.4127 -10.002 4.93124 GPRESSAVG: 39030000 -70.5561 -81.7954 17.1278 -83.1768 59.721 -10.6283 17.9864 -8.82029 4.32795 TIMING: 39030000 CPU: 3258.82, 0.00984166/step Wall: 3258.82, 0.00984166/step, 29.9897 hours remaining, 3788.250000 MB of memory 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 1995.9784 10622.0630 6879.5468 79.7841 -81472.3221 588.1444 0.0000 0.0000 24473.7366 -36833.0687 311.0154 -61306.8054 -36656.4835 310.9306 -0.9554 21.0728 349171.7367 -2.4457 -2.1690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39030000 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: 39030500 -63.3167 -64.5259 -45.1734 -64.5259 -192.551 205.803 -45.1734 205.803 -432.887 GPRESSURE: 39030500 -9.7245 46.7466 122.033 248.997 -125.232 155.491 9.05755 181.677 -447.221 PRESSAVG: 39030500 -30.9099 -44.5963 -12.1435 -44.5963 65.2695 -66.1303 -12.1435 -66.1303 23.0109 GPRESSAVG: 39030500 -29.621 -45.1337 -11.7791 -41.0382 65.9846 -65.237 -11.8708 -65.8668 23.241 TIMING: 39030500 CPU: 3263.73, 0.00981639/step Wall: 3263.73, 0.00981639/step, 29.9114 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39030500 1934.8941 10352.6079 6905.6368 82.4011 -81642.9876 725.6078 0.0000 0.0000 24508.6525 -37133.1873 311.4591 -61641.8398 -36944.9821 310.8303 -229.5848 -194.0590 350495.1340 19.1235 19.8682 PRESSURE: 39031000 -407.87 -51.6256 -49.7096 -51.6256 -109.666 56.2673 -49.7096 56.2673 -615.604 GPRESSURE: 39031000 -405.07 -154.252 185.848 16.9867 -211.287 48.2843 -173.071 82.0034 -486.97 PRESSAVG: 39031000 -47.7241 -72.4205 30.8622 -72.4205 39.8631 -53.5327 30.8622 -53.5327 10.3993 GPRESSAVG: 39031000 -48.879 -72.4393 32.7994 -73.0407 39.5349 -53.2897 29.6698 -50.6202 12.393 TIMING: 39031000 CPU: 3268.65, 0.00983715/step Wall: 3268.65, 0.00983715/step, 29.9732 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39031000 1935.7926 10468.5761 6887.8308 83.3884 -81162.6562 183.0835 0.0000 0.0000 24346.3398 -37257.6451 309.3965 -61603.9849 -37091.3914 310.0831 -377.7134 -367.7755 350858.5807 0.8461 1.0163 LDB: ============= START OF LOAD BALANCING ============== 3273.76 LDB: ============== END OF LOAD BALANCING =============== 3273.76 LDB: =============== DONE WITH MIGRATION ================ 3273.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3274.16 LDB: Largest compute 2601 load 0.041918 is 12.7% of average load 0.329001 LDB: Average compute 0.012395 is 3.8% of average load 0.329001 LDB: TIME 3274.16 LOAD: AVG 0.329001 MAX 0.355684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3274.16 LOAD: AVG 0.329001 MAX 0.355684 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3274.17 LOAD: AVG 0.329001 MAX 0.348471 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3274.17 LDB: =============== DONE WITH MIGRATION ================ 3274.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 39031500 677.91 2.80743 -216.268 2.80743 -150.867 184.17 -216.268 184.17 160.142 GPRESSURE: 39031500 692.803 -142.553 -396.712 -14.1595 -55.4189 145.13 -16.528 160.225 86.5594 PRESSAVG: 39031500 -57.5741 -80.55 52.9551 -80.55 39.8243 1.25187 52.9551 1.25187 -5.69988 GPRESSAVG: 39031500 -58.0204 -81.7724 53.1774 -79.4903 40.1309 2.99457 52.1969 -1.74797 -6.63566 TIMING: 39031500 CPU: 3273.54, 0.0097875/step Wall: 3273.54, 0.0097875/step, 29.8206 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39031500 1874.3846 10618.3505 6950.9729 91.4060 -81767.0201 786.2035 0.0000 0.0000 24497.6839 -36948.0188 311.3198 -61445.7026 -36771.8475 310.9808 229.0616 241.3144 350220.0111 -7.8165 -8.1750 PRESSURE: 39032000 -46.4652 -10.9062 -32.883 -10.9062 236.78 -101.118 -32.883 -101.118 -124.685 GPRESSURE: 39032000 76.6895 -218.669 -79.2372 -91.2828 149.308 -75.4377 53.5931 -115.729 -123.932 PRESSAVG: 39032000 -67.2885 -103.231 -28.7055 -103.231 12.7788 5.01233 -28.7055 5.01233 17.5295 GPRESSAVG: 39032000 -69.4378 -103.592 -27.1308 -105.243 13.1589 3.42127 -29.7701 8.44018 18.2195 TIMING: 39032000 CPU: 3278.46, 0.0098308/step Wall: 3278.46, 0.0098308/step, 29.9512 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39032000 1929.4943 10349.2387 6854.8620 87.1865 -81596.8070 691.4347 0.0000 0.0000 24483.4846 -37201.1061 311.1393 -61684.5907 -37027.3544 310.5460 21.8768 34.0219 350301.2441 -12.3268 -12.6865 PRESSURE: 39032500 -230.574 -294.966 158.695 -294.966 297.39 -332.339 158.695 -332.339 -301.759 GPRESSURE: 39032500 -308.589 -384.15 224.867 -264.021 448.492 -270.985 142.082 -217.459 -281.01 PRESSAVG: 39032500 -25.3586 -54.2749 -4.60998 -54.2749 40.571 -95.7778 -4.60998 -95.7778 -2.85824 GPRESSAVG: 39032500 -22.943 -53.7809 -6.74456 -54.2009 40.8601 -94.9416 -3.73807 -97.5892 -4.14973 TIMING: 39032500 CPU: 3283.34, 0.00975666/step Wall: 3283.34, 0.00975666/step, 29.7239 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39032500 1925.4778 10455.3037 6779.4103 97.9367 -81383.8701 577.5096 0.0000 0.0000 24349.4118 -37198.8201 309.4355 -61548.2319 -37027.3470 309.4999 -78.3142 -47.0359 349553.2697 4.1181 4.5891 LDB: ============= START OF LOAD BALANCING ============== 3289.43 LDB: ============== END OF LOAD BALANCING =============== 3289.43 LDB: =============== DONE WITH MIGRATION ================ 3289.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3289.82 LDB: Largest compute 2463 load 0.042017 is 12.8% of average load 0.329081 LDB: Average compute 0.012471 is 3.8% of average load 0.329081 LDB: TIME 3289.82 LOAD: AVG 0.329081 MAX 0.356126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3289.83 LOAD: AVG 0.329081 MAX 0.356126 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3289.83 LOAD: AVG 0.329081 MAX 0.348658 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3289.83 LDB: =============== DONE WITH MIGRATION ================ 3289.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 39033000 -83.842 -232.625 212.094 -232.625 33.587 -168.81 212.094 -168.81 126.881 GPRESSURE: 39033000 -50.0243 -238.023 16.5953 -243.121 -4.46265 -143.455 260.258 -59.8654 177.514 PRESSAVG: 39033000 2.20706 -43.4499 -6.22282 -43.4499 29.2238 -49.5146 -6.22282 -49.5146 4.22968 GPRESSAVG: 39033000 2.05989 -43.7463 -6.57501 -45.2481 28.9006 -49.0688 -6.84411 -51.7941 5.36068 TIMING: 39033000 CPU: 3288.23, 0.00978968/step Wall: 3288.23, 0.00978968/step, 29.8232 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39033000 1934.2698 10529.2571 6879.5781 89.8165 -81666.0077 738.4994 0.0000 0.0000 24258.0157 -37236.5711 308.2740 -61494.5868 -37058.6012 310.1551 25.5420 41.0089 349980.0247 11.8869 12.1071 PRESSURE: 39033500 -350.689 89.3209 335.066 89.3209 -479.077 233.609 335.066 233.609 -260.15 GPRESSURE: 39033500 -323.684 105.531 272.242 129.118 -400.993 298.896 139.219 135.245 -305.098 PRESSAVG: 39033500 89.2005 -96.1109 -24.6397 -96.1109 -30.537 52.4298 -24.6397 52.4298 13.9486 GPRESSAVG: 39033500 88.5269 -97.317 -24.034 -95.7045 -28.4331 52.2868 -26.0138 53.2308 13.4569 TIMING: 39033500 CPU: 3293.1, 0.00974093/step Wall: 3293.1, 0.00974093/step, 29.6733 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39033500 1924.8873 10472.6086 6875.2081 98.1086 -81538.2836 609.1738 0.0000 0.0000 24488.9520 -37069.3452 311.2088 -61558.2973 -36893.9585 310.5282 -363.3055 -343.2584 350990.5156 24.2040 24.5169 PRESSURE: 39034000 480.073 -34.2942 -487.959 -34.2942 172.572 -172.44 -487.959 -172.44 -202.533 GPRESSURE: 39034000 487.772 -176.504 -395.91 40.0777 157.735 -318.459 -413.519 -138.232 -199.061 PRESSAVG: 39034000 28.1241 -58.2026 -42.1278 -58.2026 -21.9906 -11.7617 -42.1278 -11.7617 33.4602 GPRESSAVG: 39034000 28.3363 -58.3078 -43.0118 -58.7795 -20.3379 -13.3245 -39.8255 -13.6671 31.8202 TIMING: 39034000 CPU: 3297.98, 0.00975372/step Wall: 3297.98, 0.00975372/step, 29.7109 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39034000 1965.4195 10496.8591 6875.4870 91.2917 -81562.6368 706.9844 0.0000 0.0000 24559.9006 -36866.6945 312.1104 -61426.5951 -36681.6737 311.5790 150.0373 148.8152 350456.3587 13.1979 13.2728 PRESSURE: 39034500 189.101 -250.107 -8.99788 -250.107 431.858 -36.4978 -8.99788 -36.4978 -144.123 GPRESSURE: 39034500 201.616 -159.112 16.7118 -168.486 544.571 -68.6864 -16.6052 -74.0186 -163.67 PRESSAVG: 39034500 40.8029 -7.55509 31.09 -7.55509 -56.2822 -25.2809 31.09 -25.2809 21.4453 GPRESSAVG: 39034500 42.5206 -8.67832 33.055 -9.86675 -54.1281 -27.3304 30.2109 -27.0811 22.2377 TIMING: 39034500 CPU: 3302.86, 0.00976372/step Wall: 3302.86, 0.00976372/step, 29.74 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39034500 1908.5886 10412.4653 6887.2839 90.0451 -81779.6400 732.8219 0.0000 0.0000 24516.2753 -37232.1599 311.5560 -61748.4352 -37057.0877 311.8736 158.9455 194.1722 348540.9317 1.9887 3.5434 LDB: ============= START OF LOAD BALANCING ============== 3305.05 LDB: ============== END OF LOAD BALANCING =============== 3305.05 LDB: =============== DONE WITH MIGRATION ================ 3305.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3305.44 LDB: Largest compute 2464 load 0.042421 is 12.8% of average load 0.330569 LDB: Average compute 0.012502 is 3.8% of average load 0.330569 LDB: TIME 3305.44 LOAD: AVG 0.330569 MAX 0.356756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3305.45 LOAD: AVG 0.330569 MAX 0.356756 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3305.45 LOAD: AVG 0.330569 MAX 0.350175 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3305.45 LDB: =============== DONE WITH MIGRATION ================ 3305.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39035000 -223.104 124.447 -27.6096 124.447 -278.825 9.51098 -27.6096 9.51098 -226.459 GPRESSURE: 39035000 -242.784 222.921 -50.0113 134.352 -199.165 40.5497 77.2244 59.998 -236.264 PRESSAVG: 39035000 89.3405 -38.2481 -34.5247 -38.2481 -44.4117 14.4253 -34.5247 14.4253 16.1658 GPRESSAVG: 39035000 90.0923 -38.5186 -35.828 -38.763 -43.1142 14.8914 -33.9425 14.927 16.4272 TIMING: 39035000 CPU: 3307.76, 0.00980226/step Wall: 3307.76, 0.00980226/step, 29.856 hours remaining, 3788.250000 MB of memory 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 1969.9485 10335.8679 6892.9088 90.5792 -81518.0422 713.4514 0.0000 0.0000 24215.5925 -37299.6939 307.7349 -61515.2864 -37125.2980 310.1092 -242.7961 -226.0710 351536.1537 20.3649 21.1351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39035000 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: 39035500 -540.858 89.1546 74.2707 89.1546 -163.763 180.846 74.2707 180.846 -897.453 GPRESSURE: 39035500 -479.108 165.088 52.4723 106.935 -376.582 195.449 284.825 175.351 -788.139 PRESSAVG: 39035500 7.75389 -32.3423 -26.7446 -32.3423 1.49728 23.8955 -26.7446 23.8955 5.83236 GPRESSAVG: 39035500 7.59051 -32.8075 -28.079 -30.4102 1.397 24.5476 -24.7996 23.1527 5.3753 TIMING: 39035500 CPU: 3312.67, 0.00982263/step Wall: 3312.67, 0.00982263/step, 29.9167 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39035500 1920.7730 10696.8084 6874.9713 86.3269 -81493.0775 349.2928 0.0000 0.0000 24582.2877 -36982.6175 312.3949 -61564.9052 -36801.5803 310.4677 -534.0245 -547.9430 351379.7521 5.0278 4.7876 PRESSURE: 39036000 10.804 248.685 -194.089 248.685 225.048 -18.3237 -194.089 -18.3237 1.41657 GPRESSURE: 39036000 90.21 207.366 -127.62 159.743 240.966 -63.0898 -139.965 -115.601 -59.9921 PRESSAVG: 39036000 -28.8268 0.52182 -20.9587 0.52182 68.9338 19.4728 -20.9587 19.4728 40.1557 GPRESSAVG: 39036000 -29.0702 -0.459209 -22.6128 0.0509082 70.5234 18.0295 -21.4616 19.0228 39.3032 TIMING: 39036000 CPU: 3317.57, 0.00978515/step Wall: 3317.57, 0.00978515/step, 29.8012 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39036000 1884.0079 10446.6265 6906.9557 93.7202 -81698.7313 754.4827 0.0000 0.0000 24150.3172 -37462.6212 306.9054 -61612.9384 -37288.1100 310.6732 79.0896 90.3946 348963.4160 26.7543 26.9188 LDB: ============= START OF LOAD BALANCING ============== 3320.74 LDB: ============== END OF LOAD BALANCING =============== 3320.74 LDB: =============== DONE WITH MIGRATION ================ 3320.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3321.13 LDB: Largest compute 2503 load 0.041226 is 12.4% of average load 0.331292 LDB: Average compute 0.012467 is 3.8% of average load 0.331292 LDB: TIME 3321.14 LOAD: AVG 0.331292 MAX 0.357538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3321.14 LOAD: AVG 0.331292 MAX 0.357538 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3321.14 LOAD: AVG 0.331292 MAX 0.350818 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3321.14 LDB: =============== DONE WITH MIGRATION ================ 3321.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 39036500 149.286 21.2568 84.6975 21.2568 -258.492 29.0611 84.6975 29.0611 149.649 GPRESSURE: 39036500 206.689 -79.0274 170.245 279 -235.981 82.9393 -31.7068 -186.749 154.511 PRESSAVG: 39036500 40.2834 -42.06 6.3692 -42.06 44.5088 27.8045 6.3692 27.8045 0.101467 GPRESSAVG: 39036500 39.9637 -42.4629 7.01776 -41.6389 44.7009 27.6723 4.57118 28.7039 0.0181785 TIMING: 39036500 CPU: 3322.47, 0.00981289/step Wall: 3322.47, 0.00981289/step, 29.8844 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39036500 1950.5970 10367.8892 6853.2752 82.3265 -81542.4951 524.0183 0.0000 0.0000 24289.9135 -37474.4754 308.6794 -61764.3889 -37299.7064 308.6880 13.4808 41.7400 349861.5957 28.2979 28.2276 PRESSURE: 39037000 -335.597 -365.68 -109.434 -365.68 -215.245 -74.63 -109.434 -74.63 -209.024 GPRESSURE: 39037000 -382.937 -374.441 -231.457 -352.773 -158.318 -34.8269 -69.6947 -47.2974 -145.749 PRESSAVG: 39037000 63.2997 -30.4898 -68.3006 -30.4898 -64.8252 21.0451 -68.3006 21.0451 -19.7199 GPRESSAVG: 39037000 61.7273 -32.6146 -67.6633 -28.4777 -64.0518 23.6378 -68.7349 20.2997 -18.7956 TIMING: 39037000 CPU: 3327.35, 0.00974851/step Wall: 3327.35, 0.00974851/step, 29.6869 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39037000 1899.9693 10287.9672 6875.9649 85.2098 -81289.8717 428.2230 0.0000 0.0000 24456.7368 -37255.8007 310.7994 -61712.5375 -37079.8693 308.9690 -253.2888 -229.0013 352268.6212 -7.0818 -7.0401 PRESSURE: 39037500 207.073 -137.82 -205.915 -137.82 -354.856 -156.154 -205.915 -156.154 599.691 GPRESSURE: 39037500 285.014 -191.831 -141.258 -54.6232 -130.107 -134.272 -71.7764 -145.216 435.286 PRESSAVG: 39037500 -4.18939 -30.1774 8.92488 -30.1774 -2.03368 -55.2694 8.92488 -55.2694 19.5239 GPRESSAVG: 39037500 -5.42057 -28.0788 8.24959 -29.1941 -0.578872 -56.3054 8.19966 -52.8374 20.173 TIMING: 39037500 CPU: 3332.2, 0.00971341/step Wall: 3332.2, 0.00971341/step, 29.5787 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39037500 1873.7092 10426.0815 6853.3634 84.8390 -81552.6923 656.5089 0.0000 0.0000 24387.0600 -37271.1302 309.9139 -61658.1902 -37096.8613 309.9504 150.6356 196.7309 350934.6330 4.4336 4.7245 LDB: ============= START OF LOAD BALANCING ============== 3336.34 LDB: ============== END OF LOAD BALANCING =============== 3336.34 LDB: =============== DONE WITH MIGRATION ================ 3336.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3336.73 LDB: Largest compute 100 load 0.041357 is 12.6% of average load 0.328691 LDB: Average compute 0.012439 is 3.8% of average load 0.328691 LDB: TIME 3336.73 LOAD: AVG 0.328691 MAX 0.35302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3336.74 LOAD: AVG 0.328691 MAX 0.35302 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3336.74 LOAD: AVG 0.328691 MAX 0.347763 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3336.74 LDB: =============== DONE WITH MIGRATION ================ 3336.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39038000 499.727 225.362 296.629 225.362 -209.187 41.4336 296.629 41.4336 691.085 GPRESSURE: 39038000 419.922 47.9465 341.889 275.965 -57.062 132.587 284.618 133.616 666.363 PRESSAVG: 39038000 7.72919 -33.5312 -0.853936 -33.5312 21.5228 -39.0718 -0.853936 -39.0718 -13.2573 GPRESSAVG: 39038000 6.58364 -34.8288 -0.151223 -35.1721 21.7063 -38.7481 -1.31283 -37.5105 -11.6701 TIMING: 39038000 CPU: 3337.1, 0.00978874/step Wall: 3337.1, 0.00978874/step, 29.8067 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39038000 1954.5086 10356.5762 6848.8002 102.5968 -81358.6609 663.8509 0.0000 0.0000 24221.7803 -37210.5479 307.8135 -61432.3282 -37029.0358 309.7024 327.2084 343.0744 350370.3136 5.3316 5.5400 PRESSURE: 39038500 223.682 4.29257 245.594 4.29257 -20.6348 -7.76895 245.594 -7.76895 67.1974 GPRESSURE: 39038500 347.955 -86.4767 255.164 -3.17617 -6.26281 -71.9599 128.876 15.8569 -15.2104 PRESSAVG: 39038500 -23.558 -30.4717 8.23182 -30.4717 -22.2175 21.3422 8.23182 21.3422 23.8266 GPRESSAVG: 39038500 -23.4628 -33.0853 7.49439 -29.7599 -21.8419 21.8471 9.6858 23.8332 24.4987 TIMING: 39038500 CPU: 3341.99, 0.00977738/step Wall: 3341.99, 0.00977738/step, 29.7708 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39038500 1935.6733 10381.2456 6889.4907 78.7317 -81531.7119 488.7567 0.0000 0.0000 24304.2437 -37453.5703 308.8615 -61757.8139 -37262.7438 309.6272 90.0815 108.8274 350425.6097 -7.3163 -6.9353 PRESSURE: 39039000 -213.145 -404.298 -53.5801 -404.298 595.488 -231.6 -53.5801 -231.6 159.053 GPRESSURE: 39039000 -284.735 -521.611 -7.33987 -405.672 581.118 -214.469 5.70398 -179.252 318.965 PRESSAVG: 39039000 -36.9936 -60.2945 -2.7037 -60.2945 11.3147 -23.5211 -2.7037 -23.5211 -23.8777 GPRESSAVG: 39039000 -35.1461 -61.1866 -3.84725 -59.4691 12.5552 -23.6181 -0.651668 -22.6661 -22.7584 TIMING: 39039000 CPU: 3346.9, 0.00982072/step Wall: 3346.9, 0.00982072/step, 29.9014 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39039000 1885.7693 10468.9386 6842.4974 92.7630 -81611.3708 521.7451 0.0000 0.0000 24361.7962 -37437.8611 309.5929 -61799.6573 -37261.4894 308.9214 180.4654 205.1160 349283.7373 -16.5189 -15.1164 LDB: ============= START OF LOAD BALANCING ============== 3352.02 LDB: ============== END OF LOAD BALANCING =============== 3352.02 LDB: =============== DONE WITH MIGRATION ================ 3352.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3352.42 LDB: Largest compute 100 load 0.043823 is 13.3% of average load 0.330718 LDB: Average compute 0.012482 is 3.8% of average load 0.330718 LDB: TIME 3352.42 LOAD: AVG 0.330718 MAX 0.361617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3352.42 LOAD: AVG 0.330718 MAX 0.361617 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3352.42 LOAD: AVG 0.330718 MAX 0.350045 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3352.43 LDB: =============== DONE WITH MIGRATION ================ 3352.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39039500 261.429 -397.871 -221.031 -397.871 536.957 -104.393 -221.031 -104.393 -196.139 GPRESSURE: 39039500 265.857 -237.88 -282.671 -487.856 468.185 26.5287 -236.398 -62.666 -144.628 PRESSAVG: 39039500 -55.3919 -16.6768 -66.7535 -16.6768 69.1685 0.174561 -66.7535 0.174561 -5.55847 GPRESSAVG: 39039500 -56.5677 -15.0235 -67.4217 -17.3491 69.3979 0.753956 -67.0268 -0.870202 -5.92293 TIMING: 39039500 CPU: 3351.82, 0.00983646/step Wall: 3351.82, 0.00983646/step, 29.9479 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39039500 1932.0505 10362.8891 6921.5978 105.7356 -81497.0812 629.0549 0.0000 0.0000 24269.9265 -37275.8269 308.4254 -61545.7534 -37115.5351 309.1284 200.7489 196.4714 349676.5481 2.7394 2.3024 PRESSURE: 39040000 29.6534 -127.915 -135.193 -127.915 -189.582 -397.893 -135.193 -397.893 377.251 GPRESSURE: 39040000 130.721 -34.7287 -134.258 -143.148 -128.633 -410.989 -15.707 -461.581 280.52 PRESSAVG: 39040000 -20.2956 -62.2792 -40.7514 -62.2792 25.8946 -53.3334 -40.7514 -53.3334 -28.9505 GPRESSAVG: 39040000 -20.2741 -62.1154 -41.242 -63.9744 24.5329 -54.1997 -41.817 -51.8998 -27.8123 TIMING: 39040000 CPU: 3356.76, 0.0098816/step Wall: 3356.76, 0.0098816/step, 30.084 hours remaining, 3788.250000 MB of memory 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 1835.3554 10490.3270 6887.0686 95.0920 -81484.2668 596.4577 0.0000 0.0000 24420.6756 -37159.2904 310.3411 -61579.9660 -36984.8045 309.6838 72.4408 94.2028 349453.1895 -7.7838 -7.8512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39040000 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: 39040500 219.915 33.6384 191.782 33.6384 -101.595 -113.938 191.782 -113.938 90.2564 GPRESSURE: 39040500 116.817 -30.4165 414.82 105.412 -14.5885 -119.352 256.371 -153.988 158.017 PRESSAVG: 39040500 6.95551 0.506883 21.2589 0.506883 22.7317 17.8009 21.2589 17.8009 -7.30071 GPRESSAVG: 39040500 6.17044 0.714602 20.1053 -0.273616 23.4915 18.5359 23.648 19.3505 -5.84876 TIMING: 39040500 CPU: 3361.71, 0.00990908/step Wall: 3361.71, 0.00990908/step, 30.1663 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39040500 1871.6319 10360.5484 6923.0400 84.5882 -81505.5294 610.5939 0.0000 0.0000 24524.1386 -37130.9883 311.6559 -61655.1269 -36945.2044 309.8301 69.5255 86.7485 351237.8559 7.4622 7.9377 LDB: ============= START OF LOAD BALANCING ============== 3367.85 LDB: ============== END OF LOAD BALANCING =============== 3367.85 LDB: =============== DONE WITH MIGRATION ================ 3367.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3368.25 LDB: Largest compute 2528 load 0.042325 is 12.8% of average load 0.329667 LDB: Average compute 0.012453 is 3.8% of average load 0.329667 LDB: TIME 3368.25 LOAD: AVG 0.329667 MAX 0.357051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3368.25 LOAD: AVG 0.329667 MAX 0.357051 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3368.26 LOAD: AVG 0.329667 MAX 0.349096 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3368.26 LDB: =============== DONE WITH MIGRATION ================ 3368.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39041000 146.363 -128.805 32.6921 -128.805 -204.79 124.863 32.6921 124.863 252.489 GPRESSURE: 39041000 200.079 -282.472 114.513 -179.08 -91.1026 304.714 10.696 143.3 188.086 PRESSAVG: 39041000 -44.1546 -45.675 -10.6623 -45.675 22.6161 34.4674 -10.6623 34.4674 31.5359 GPRESSAVG: 39041000 -44.0549 -46.5425 -12.7262 -45.9593 23.9722 32.9935 -10.9669 33.441 29.0825 TIMING: 39041000 CPU: 3366.66, 0.00989541/step Wall: 3366.66, 0.00989541/step, 30.1233 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39041000 1884.8924 10564.8877 6816.3952 90.1506 -81264.9918 478.3653 0.0000 0.0000 24506.6256 -36923.6749 311.4334 -61430.3005 -36746.6850 311.6875 64.6876 99.0206 350891.1834 3.3325 2.9999 PRESSURE: 39041500 102.795 23.2401 -297.992 23.2401 -242.798 247.73 -297.992 247.73 192.826 GPRESSURE: 39041500 146.467 66.4768 -176.962 75.4461 -250.66 261.185 -347.675 322.209 136.664 PRESSAVG: 39041500 -78.5614 -49.5943 -32.545 -49.5943 88.8854 -58.7878 -32.545 -58.7878 -7.00737 GPRESSAVG: 39041500 -77.3368 -50.1357 -31.268 -47.6277 88.166 -58.3404 -35.7751 -60.6522 -6.51072 TIMING: 39041500 CPU: 3371.57, 0.00982018/step Wall: 3371.57, 0.00982018/step, 29.8929 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39041500 1890.4342 10457.4520 6841.9409 89.9066 -81269.8651 534.0785 0.0000 0.0000 24245.7574 -37210.2954 308.1182 -61456.0528 -37021.6929 309.9657 17.6076 10.8235 350797.0963 1.1056 1.4395 PRESSURE: 39042000 285.36 166.043 -417.072 166.043 -151.109 100.898 -417.072 100.898 -271.166 GPRESSURE: 39042000 271.645 134.49 -310.352 144.056 -89.2117 247.021 -458.468 184.537 -226.807 PRESSAVG: 39042000 -61.092 -72.6887 -53.1043 -72.6887 58.9401 -18.126 -53.1043 -18.126 20.3006 GPRESSAVG: 39042000 -61.8356 -72.4277 -52.6187 -75.1289 58.0942 -17.3124 -50.6814 -18.6607 20.0495 TIMING: 39042000 CPU: 3376.49, 0.00985022/step Wall: 3376.49, 0.00985022/step, 29.983 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39042000 1857.5590 10390.6633 6873.3971 83.9384 -81450.6340 501.8235 0.0000 0.0000 24330.5788 -37412.6738 309.1962 -61743.2526 -37240.9471 308.9636 -45.6384 -14.7910 350370.1375 6.0496 5.4361 PRESSURE: 39042500 -146.049 -370.755 -301.151 -370.755 142.58 195.618 -301.151 195.618 -980.762 GPRESSURE: 39042500 -142.099 -278.637 -92.6485 -552.404 136.919 194.801 -502.794 148.899 -985.903 PRESSAVG: 39042500 -46.1017 -78.3423 -32.13 -78.3423 52.629 15.0236 -32.13 15.0236 -12.5981 GPRESSAVG: 39042500 -44.6779 -77.305 -32.1099 -78.2786 50.5116 13.5091 -32.4045 12.1288 -12.0261 TIMING: 39042500 CPU: 3381.44, 0.00990092/step Wall: 3381.44, 0.00990092/step, 30.1359 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39042500 1940.6497 10298.9736 6896.2826 97.1505 -81604.4401 577.2417 0.0000 0.0000 24233.1042 -37561.0377 307.9574 -61794.1419 -37389.7438 308.9078 -328.0771 -330.3609 350178.9646 -2.0236 -2.0641 LDB: ============= START OF LOAD BALANCING ============== 3383.64 LDB: ============== END OF LOAD BALANCING =============== 3383.64 LDB: =============== DONE WITH MIGRATION ================ 3383.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3384.03 LDB: Largest compute 2514 load 0.042398 is 12.9% of average load 0.329220 LDB: Average compute 0.012433 is 3.8% of average load 0.329220 LDB: TIME 3384.04 LOAD: AVG 0.32922 MAX 0.357565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3384.04 LOAD: AVG 0.32922 MAX 0.357565 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3384.04 LOAD: AVG 0.32922 MAX 0.348816 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3384.05 LDB: =============== DONE WITH MIGRATION ================ 3384.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39043000 -137.513 101.564 49.3769 101.564 9.17264 18.5259 49.3769 18.5259 -298.64 GPRESSURE: 39043000 -123.165 22.8366 110.794 189.974 93.3354 39.1483 104.714 57.9699 -314.363 PRESSAVG: 39043000 -19.2579 -51.5287 -32.345 -51.5287 53.6983 6.30998 -32.345 6.30998 2.55595 GPRESSAVG: 39043000 -19.0264 -51.984 -30.5782 -50.6513 53.8739 6.80244 -31.771 7.78839 2.19122 TIMING: 39043000 CPU: 3386.38, 0.00986426/step Wall: 3386.38, 0.00986426/step, 30.023 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39043000 1896.4442 10392.8767 6849.1090 89.3315 -81655.0434 735.0723 0.0000 0.0000 24426.8772 -37265.3325 310.4199 -61692.2097 -37081.7725 308.5742 -142.3267 -114.7307 351190.1869 12.3321 12.3462 PRESSURE: 39043500 -100.316 -58.6141 482.425 -58.6141 -201.184 99.1798 482.425 99.1798 -332.999 GPRESSURE: 39043500 -66.6135 -0.486617 353.372 -8.075 -62.1107 130.856 238.236 228.965 -389.411 PRESSAVG: 39043500 28.7124 -96.575 -22.1 -96.575 -28.4781 51.5511 -22.1 51.5511 35.9765 GPRESSAVG: 39043500 26.5853 -95.6094 -23.1647 -96.7521 -29.2105 52.2025 -24.1918 51.6397 36.1711 TIMING: 39043500 CPU: 3391.31, 0.00985718/step Wall: 3391.31, 0.00985718/step, 30.0001 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39043500 1962.2707 10425.7506 6875.9736 88.2326 -81656.4285 672.5240 0.0000 0.0000 24335.2411 -37296.4360 309.2554 -61631.6771 -37115.8387 309.2745 -211.4996 -172.7117 350798.2924 12.0702 11.1820 PRESSURE: 39044000 -165.283 -169.264 2.42057 -169.264 -552.713 41.7971 2.42057 41.7971 -372.011 GPRESSURE: 39044000 -134.153 -298.95 9.07388 -172.648 -445.789 -45.111 88.2601 -91.7043 -455.046 PRESSAVG: 39044000 11.6908 -75.9149 6.51398 -75.9149 20.3695 39.1561 6.51398 39.1561 16.5882 GPRESSAVG: 39044000 11.5741 -75.6519 6.55001 -77.1796 21.5043 37.7131 7.19699 39.0475 14.9091 TIMING: 39044000 CPU: 3396.23, 0.00984852/step Wall: 3396.23, 0.00984852/step, 29.9723 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39044000 1969.0762 10403.9983 6877.7615 105.4079 -81681.9090 826.5119 0.0000 0.0000 24171.8518 -37327.3014 307.1790 -61499.1532 -37164.5619 308.8030 -363.3354 -344.9961 351607.5446 16.2162 15.9958 LDB: ============= START OF LOAD BALANCING ============== 3399.4 LDB: ============== END OF LOAD BALANCING =============== 3399.4 LDB: =============== DONE WITH MIGRATION ================ 3399.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3399.79 LDB: Largest compute 2528 load 0.043235 is 13.1% of average load 0.329987 LDB: Average compute 0.012459 is 3.8% of average load 0.329987 LDB: TIME 3399.79 LOAD: AVG 0.329987 MAX 0.359348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3399.8 LOAD: AVG 0.329987 MAX 0.359348 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3399.8 LOAD: AVG 0.329987 MAX 0.349403 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3399.8 LDB: =============== DONE WITH MIGRATION ================ 3399.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39044500 -283.695 -326.62 119.609 -326.62 -214.759 64.5537 119.609 64.5537 143.762 GPRESSURE: 39044500 -236.77 -416.64 -75.0095 -224.141 -204.88 -1.34369 47.9325 -71.6717 67.0335 PRESSAVG: 39044500 -12.0717 -77.3265 1.97893 -77.3265 38.9645 6.66822 1.97893 6.66822 8.95344 GPRESSAVG: 39044500 -13.2876 -77.5977 2.15751 -76.5207 39.9608 5.58551 1.32132 6.82037 8.99697 TIMING: 39044500 CPU: 3401.15, 0.00983853/step Wall: 3401.15, 0.00983853/step, 29.9405 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39044500 1850.5694 10433.1544 6845.7278 90.9350 -81722.2441 620.4495 0.0000 0.0000 24293.2407 -37588.1672 308.7217 -61881.4080 -37422.9844 308.2017 -118.2308 -124.8724 349905.8118 11.9487 11.8901 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 671.017 97.0611 244.755 97.0611 581.959 76.7005 244.755 76.7005 -158.903 GPRESSURE: 39045000 620.981 164.587 386.652 197.77 695.373 122.644 255.367 88.8761 -116.653 PRESSAVG: 39045000 97.996 -99.6458 -7.24404 -99.6458 -66.5076 81.3855 -7.24404 81.3855 12.7023 GPRESSAVG: 39045000 98.143 -99.1682 -8.31924 -98.8129 -66.4577 81.1333 -5.6022 81.8873 11.9736 TIMING: 39045000 CPU: 3406.1, 0.00991173/step Wall: 3406.1, 0.00991173/step, 30.1619 hours remaining, 3788.250000 MB of memory 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 1900.5326 10368.4451 6871.3783 89.9029 -82258.4179 1050.3715 0.0000 0.0000 24414.8554 -37562.9321 310.2672 -61977.7875 -37391.0604 308.5592 364.6911 399.9004 350076.5494 14.7302 14.5530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39045000 PRESSURE: 39045500 147.52 165.226 -175.933 165.226 -217.985 17.8834 -175.933 17.8834 279.808 GPRESSURE: 39045500 241.456 283.425 -236.523 295.268 -157.683 -188.107 -232.964 74.8155 207.702 PRESSAVG: 39045500 49.2198 -96.5796 34.6424 -96.5796 -37.3477 47.1126 34.6424 47.1126 -9.22134 GPRESSAVG: 39045500 48.1802 -96.6441 33.4295 -98.4693 -36.5866 47.3002 33.4298 48.5643 -8.99934 TIMING: 39045500 CPU: 3411.12, 0.0100405/step Wall: 3411.12, 0.0100405/step, 30.5526 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39045500 1873.2167 10259.6138 6895.1014 87.9534 -81528.5399 756.9069 0.0000 0.0000 24139.0981 -37516.6497 306.7628 -61655.7477 -37339.6941 307.8259 69.7809 97.1583 350439.0581 0.8836 0.8647 LDB: ============= START OF LOAD BALANCING ============== 3415.29 LDB: ============== END OF LOAD BALANCING =============== 3415.29 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3415.29 LDB: ============= START OF LOAD BALANCING ============== 3415.69 LDB: Largest compute 2527 load 0.043117 is 13.1% of average load 0.330302 LDB: Average compute 0.012456 is 3.8% of average load 0.330302 LDB: TIME 3415.69 LOAD: AVG 0.330302 MAX 0.356282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3415.69 LOAD: AVG 0.330302 MAX 0.356282 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3415.69 LOAD: AVG 0.330302 MAX 0.349783 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3415.7 LDB: =============== DONE WITH MIGRATION ================ 3415.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39046000 122.582 -146.606 -148.312 -146.606 -278.333 -367.756 -148.312 -367.756 140.233 GPRESSURE: 39046000 192.268 -144.113 -102.865 -96.0893 -337.556 -411.192 -69.1531 -230.504 195.237 PRESSAVG: 39046000 41.6709 -22.4502 7.18329 -22.4502 -35.9332 33.7346 7.18329 33.7346 24.5969 GPRESSAVG: 39046000 41.7265 -21.8824 8.11355 -23.9393 -34.5939 32.2964 7.46319 34.0055 23.0048 TIMING: 39046000 CPU: 3416.05, 0.00984673/step Wall: 3416.05, 0.00984673/step, 29.9614 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39046000 1905.4629 10379.2083 6890.0253 97.1228 -81594.4063 673.5120 0.0000 0.0000 24132.6667 -37516.4084 306.6811 -61649.0750 -37340.4603 308.3108 -5.1730 16.6496 351150.5742 10.1115 10.0458 PRESSURE: 39046500 -6.72249 -247.872 -279.312 -247.872 -315.434 127.053 -279.312 127.053 -569.512 GPRESSURE: 39046500 1.31954 -175.612 -239.622 -345.922 -222.297 129.079 -332.801 192.854 -557.026 PRESSAVG: 39046500 -4.52855 -16.4462 -19.6099 -16.4462 2.3774 24.8798 -19.6099 24.8798 40.2915 GPRESSAVG: 39046500 -5.7243 -16.6681 -19.0071 -14.6456 1.11568 25.47 -19.1187 24.6784 41.4076 TIMING: 39046500 CPU: 3420.95, 0.00979754/step Wall: 3420.95, 0.00979754/step, 29.8104 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39046500 1893.6742 10419.2104 6877.3560 95.5533 -81749.4963 637.8047 0.0000 0.0000 24285.3134 -37540.5841 308.6209 -61825.8975 -37377.5115 308.0485 -297.2227 -259.3344 349643.7059 12.7134 12.2663 PRESSURE: 39047000 -400.775 228.603 331.861 228.603 547.388 186.659 331.861 186.659 199.289 GPRESSURE: 39047000 -342.729 210.89 388.007 241.428 690.902 218.692 374.226 98.4565 54.1285 PRESSAVG: 39047000 -26.561 3.34705 0.531783 3.34705 21.7113 29.3887 0.531783 29.3887 -3.63872 GPRESSAVG: 39047000 -25.8691 3.55652 -1.29588 5.72705 20.0811 28.8158 0.827643 29.4084 -4.35994 TIMING: 39047000 CPU: 3425.87, 0.00983658/step Wall: 3425.87, 0.00983658/step, 29.9278 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39047000 1890.8523 10398.9631 6840.6448 93.9565 -82050.9382 847.9043 0.0000 0.0000 24276.9552 -37701.6621 308.5147 -61978.6173 -37530.7362 308.3263 115.3008 134.1003 347397.9045 -2.8295 -3.3827 LDB: ============= START OF LOAD BALANCING ============== 3431.01 LDB: ============== END OF LOAD BALANCING =============== 3431.01 LDB: =============== DONE WITH MIGRATION ================ 3431.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3431.4 LDB: Largest compute 364 load 0.041449 is 12.5% of average load 0.330653 LDB: Average compute 0.012488 is 3.8% of average load 0.330653 LDB: TIME 3431.41 LOAD: AVG 0.330653 MAX 0.364537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3431.41 LOAD: AVG 0.330653 MAX 0.364537 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3431.41 LOAD: AVG 0.330653 MAX 0.350039 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3431.41 LDB: =============== DONE WITH MIGRATION ================ 3431.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39047500 -835.68 -20.3074 -239.87 -20.3074 -353.889 -221.879 -239.87 -221.879 -424.536 GPRESSURE: 39047500 -784.214 26.5329 -221.371 -131.182 -203.102 -363.5 -258.418 -146.172 -573.862 PRESSAVG: 39047500 -5.82551 14.3517 37.0671 14.3517 -11.2623 1.51024 37.0671 1.51024 -9.12006 GPRESSAVG: 39047500 -6.74848 16.3323 39.4059 14.4796 -11.5293 0.830435 38.5869 1.93151 -11.0816 TIMING: 39047500 CPU: 3430.8, 0.0098686/step Wall: 3430.8, 0.0098686/step, 30.0239 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39047500 1945.1184 10329.0374 6911.3983 93.5616 -81719.4682 563.7960 0.0000 0.0000 24379.8557 -37496.7008 309.8224 -61876.5565 -37324.2622 307.8432 -538.0348 -520.3926 350452.0623 -8.7360 -9.7865 PRESSURE: 39048000 9.60425 27.496 -48.8368 27.496 -18.1815 -121.697 -48.8368 -121.697 67.1285 GPRESSURE: 39048000 30.104 -36.527 -8.81674 -54.0032 -21.0339 -331.219 -2.30203 -87.6076 94.7161 PRESSAVG: 39048000 -35.4599 -2.24625 -22.4738 -2.24625 44.0202 16.0978 -22.4738 16.0978 4.58262 GPRESSAVG: 39048000 -36.0195 -1.86231 -23.2993 -2.02862 42.9074 14.0998 -24.1467 15.2784 4.68501 TIMING: 39048000 CPU: 3435.72, 0.00984686/step Wall: 3435.72, 0.00984686/step, 29.9563 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39048000 1899.1239 10534.7355 6834.2066 92.4542 -81635.8631 621.0420 0.0000 0.0000 24268.0003 -37386.3006 308.4009 -61654.3009 -37225.1540 310.0471 19.5171 34.5954 349342.9042 4.3810 3.8576 PRESSURE: 39048500 118.438 77.8085 67.0874 77.8085 -37.1871 96.1318 67.0874 96.1318 -155.092 GPRESSURE: 39048500 136.849 -31.5221 103.567 258.383 -52.0299 -59.6769 3.8861 167.737 -142.7 PRESSAVG: 39048500 -15.0775 10.393 3.65276 10.393 -34.3692 -79.2353 3.65276 -79.2353 -5.01158 GPRESSAVG: 39048500 -16.0084 12.0984 3.92062 10.9303 -33.5485 -79.5381 4.15244 -77.6566 -3.49351 TIMING: 39048500 CPU: 3440.7, 0.00995841/step Wall: 3440.7, 0.00995841/step, 30.2943 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39048500 1951.8236 10512.7010 6809.9776 91.5102 -81599.9700 596.2131 0.0000 0.0000 24398.1954 -37239.5490 310.0554 -61637.7444 -37064.2180 309.4718 -24.6137 -19.2936 350400.5219 -18.1528 -17.6835 LDB: ============= START OF LOAD BALANCING ============== 3446.9 LDB: ============== END OF LOAD BALANCING =============== 3446.9 LDB: =============== DONE WITH MIGRATION ================ 3446.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3447.29 LDB: Largest compute 78 load 0.042912 is 13.0% of average load 0.329211 LDB: Average compute 0.012460 is 3.8% of average load 0.329211 LDB: TIME 3447.29 LOAD: AVG 0.329211 MAX 0.356225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3447.3 LOAD: AVG 0.329211 MAX 0.356225 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3447.3 LOAD: AVG 0.329211 MAX 0.348035 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3447.3 LDB: =============== DONE WITH MIGRATION ================ 3447.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39049000 -36.6867 73.8198 275.951 73.8198 -651.122 305.862 275.951 305.862 -58.4419 GPRESSURE: 39049000 -75.3084 19.2163 267.747 131.215 -617.635 287.798 298.952 274.145 3.76852 PRESSAVG: 39049000 -36.7216 -24.548 46.7231 -24.548 26.5884 -55.7395 46.7231 -55.7395 11.3973 GPRESSAVG: 39049000 -37.4599 -25.8407 47.5768 -21.7919 25.5609 -56.3247 44.7102 -56.821 10.653 TIMING: 39049000 CPU: 3445.7, 0.0100007/step Wall: 3445.7, 0.0100007/step, 30.4215 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39049000 1869.2838 10330.0938 6843.9774 101.7311 -81543.2847 551.7880 0.0000 0.0000 24328.2095 -37518.2011 309.1661 -61846.4107 -37339.9589 309.5259 -248.7502 -229.7249 349648.1293 0.4214 -0.4154 PRESSURE: 39049500 -415.926 -180.732 160.344 -180.732 -161.297 107.203 160.344 107.203 270.497 GPRESSURE: 39049500 -315.562 -327.105 205.645 -112.47 -283.52 -38.533 283.53 -88.2577 293.147 PRESSAVG: 39049500 -44.2453 24.7145 43.3676 24.7145 85.9275 -0.873822 43.3676 -0.873822 -7.58054 GPRESSAVG: 39049500 -43.7892 25.9359 43.1205 22.8671 86.9504 -1.93383 42.4016 0.271249 -6.88073 TIMING: 39049500 CPU: 3450.6, 0.00979711/step Wall: 3450.6, 0.00979711/step, 29.8009 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39049500 1975.1146 10405.6674 6827.9660 107.1078 -81436.1526 507.8168 0.0000 0.0000 24252.9885 -37359.4916 308.2101 -61612.4800 -37184.2447 309.0205 -102.2421 -101.9784 349925.5430 11.3672 12.0935 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: 39050000 -595.187 -15.4903 -126.373 -15.4903 -110.954 169.038 -126.373 169.038 48.6836 GPRESSURE: 39050000 -513.643 -142.599 -178.85 62.9942 -271.953 270.614 -26.9706 39.6802 128.753 PRESSAVG: 39050000 -55.0213 -17.8217 -19.2004 -17.8217 70.0431 44.275 -19.2004 44.275 -7.2215 GPRESSAVG: 39050000 -54.76 -18.0553 -19.5501 -16.2482 69.7865 45.5713 -18.204 43.7764 -6.59253 TIMING: 39050000 CPU: 3455.52, 0.00983341/step Wall: 3455.52, 0.00983341/step, 29.91 hours remaining, 3788.250000 MB of memory 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 1877.8284 10362.0057 6853.0337 84.3527 -81565.2092 614.8740 0.0000 0.0000 24495.1500 -37277.9647 311.2876 -61773.1147 -37094.9983 309.1207 -219.1525 -218.9476 350532.1789 2.6001 2.8113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39050000 PRESSURE: 39050500 -694.79 -5.7452 135.058 -5.7452 -425.868 -75.9274 135.058 -75.9274 167.966 GPRESSURE: 39050500 -720.639 137.554 64.6005 -216.82 -308.534 -103.739 213.133 -23.6387 180.883 PRESSAVG: 39050500 -80.9287 -35.7149 -1.48678 -35.7149 50.9729 20.6836 -1.48678 20.6836 8.16331 GPRESSAVG: 39050500 -81.4647 -36.5769 0.902458 -36.1929 52.2502 18.3346 -2.9201 20.5764 8.04892 TIMING: 39050500 CPU: 3460.4, 0.00977322/step Wall: 3460.4, 0.00977322/step, 29.7255 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39050500 1940.6165 10392.1325 6838.8224 98.0213 -81660.2192 745.8753 0.0000 0.0000 24350.0321 -37294.7191 309.4434 -61644.7512 -37109.3671 309.3937 -317.5637 -282.7633 350018.6274 -7.2642 -7.0552 LDB: ============= START OF LOAD BALANCING ============== 3462.6 LDB: ============== END OF LOAD BALANCING =============== 3462.6 LDB: =============== DONE WITH MIGRATION ================ 3462.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3462.99 LDB: Largest compute 760 load 0.042446 is 12.9% of average load 0.330283 LDB: Average compute 0.012475 is 3.8% of average load 0.330283 LDB: TIME 3462.99 LOAD: AVG 0.330283 MAX 0.365975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3462.99 LOAD: AVG 0.330283 MAX 0.365975 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3462.99 LOAD: AVG 0.330283 MAX 0.349794 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3463 LDB: =============== DONE WITH MIGRATION ================ 3463 Info: useSync: 1 useProxySync: 0 PRESSURE: 39051000 447.91 404.409 -185.44 404.409 24.9103 88.9992 -185.44 88.9992 -824.89 GPRESSURE: 39051000 443.767 414.455 -12.7081 501.025 -165.689 112.878 -167.538 44.6323 -539.462 PRESSAVG: 39051000 -37.6979 -32.0378 105.069 -32.0378 50.6468 77.518 105.069 77.518 9.54706 GPRESSAVG: 39051000 -37.5398 -33.0505 104.288 -29.5662 50.4125 76.6724 106.238 77.2469 9.31688 TIMING: 39051000 CPU: 3465.32, 0.00982199/step Wall: 3465.32, 0.00982199/step, 29.8725 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39051000 1892.7249 10399.9441 6870.3442 100.0931 -81463.3220 709.3921 0.0000 0.0000 24380.5654 -37110.2581 309.8314 -61490.8236 -36931.6418 310.1639 -117.3564 -87.1280 351490.0065 7.4987 7.3965 PRESSURE: 39051500 -454.552 283.129 49.3763 283.129 -201.847 -407.068 49.3763 -407.068 -385.157 GPRESSURE: 39051500 -351.65 410.679 -25.1726 104.979 -264.494 -279.766 170.384 -345.146 -286.286 PRESSAVG: 39051500 4.8858 -3.04844 43.4693 -3.04844 -36.0277 -2.15518 43.4693 -2.15518 1.36146 GPRESSAVG: 39051500 2.64975 -1.10811 43.3775 -3.30308 -35.2646 -3.8529 43.7794 -1.83898 1.65892 TIMING: 39051500 CPU: 3470.21, 0.00978626/step Wall: 3470.21, 0.00978626/step, 29.7625 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39051500 1934.9999 10233.5758 6851.0306 84.5942 -81238.6909 483.4592 0.0000 0.0000 24616.6326 -37034.3985 312.8314 -61651.0312 -36848.6021 309.9402 -347.1855 -300.8099 348741.1470 -9.9268 -10.3187 PRESSURE: 39052000 -282.68 78.6375 316.34 78.6375 -238.958 317.915 316.34 317.915 -339.377 GPRESSURE: 39052000 -109.844 118.413 274.018 161.321 -348.901 209.29 269.499 273.389 -338.886 PRESSAVG: 39052000 36.6624 -18.7369 -31.5771 -18.7369 -11.2353 30.0479 -31.5771 30.0479 8.87773 GPRESSAVG: 39052000 39.412 -18.8521 -30.651 -18.7405 -9.56582 30.8723 -30.7697 29.6752 7.58105 TIMING: 39052000 CPU: 3475.1, 0.00978359/step Wall: 3475.1, 0.00978359/step, 29.753 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39052000 1873.9048 10326.0813 6903.0421 97.2621 -81323.6693 504.5637 0.0000 0.0000 24460.9611 -37157.8542 310.8531 -61618.8153 -36970.0889 310.2926 -287.0048 -265.8768 349390.0176 11.4350 12.4758 LDB: ============= START OF LOAD BALANCING ============== 3478.27 LDB: ============== END OF LOAD BALANCING =============== 3478.27 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3478.27 LDB: ============= START OF LOAD BALANCING ============== 3478.67 LDB: Largest compute 2663 load 0.040311 is 12.2% of average load 0.331219 LDB: Average compute 0.012471 is 3.8% of average load 0.331219 LDB: TIME 3478.67 LOAD: AVG 0.331219 MAX 0.359631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3478.67 LOAD: AVG 0.331219 MAX 0.359631 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3478.67 LOAD: AVG 0.331219 MAX 0.350739 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3478.68 LDB: =============== DONE WITH MIGRATION ================ 3478.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39052500 -35.9113 234.039 154.658 234.039 -148.475 159.536 154.658 159.536 305.342 GPRESSURE: 39052500 46.0258 100.333 186.922 163.504 -119.378 118.041 -27.3093 232.799 275.689 PRESSAVG: 39052500 -20.3982 74.9062 12.0879 74.9062 43.011 42.6074 12.0879 42.6074 -24.0794 GPRESSAVG: 39052500 -20.4627 74.9266 12.5368 73.9281 43.0035 45.2362 11.124 41.6235 -21.5565 TIMING: 39052500 CPU: 3480.02, 0.00983663/step Wall: 3480.02, 0.00983663/step, 29.9129 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39052500 1888.8075 10466.6903 6853.5872 85.6470 -81546.6805 705.5225 0.0000 0.0000 24499.7519 -37046.6741 311.3460 -61546.4260 -36866.5437 310.3531 40.3183 67.4456 350792.1083 -0.4888 0.3281 PRESSURE: 39053000 -476.683 504.348 -234.315 504.348 -492.098 -74.696 -234.315 -74.696 440.826 GPRESSURE: 39053000 -481.837 457.139 -232.783 417.524 -333.411 -49.7726 -202.236 -211.413 381.128 PRESSAVG: 39053000 71.5379 11.5237 13.2826 11.5237 -79.2304 83.9025 13.2826 83.9025 20.575 GPRESSAVG: 39053000 70.3691 10.7801 12.454 11.2592 -78.3484 83.0403 14.1554 81.7856 19.0674 TIMING: 39053000 CPU: 3484.92, 0.00980615/step Wall: 3484.92, 0.00980615/step, 29.8189 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39053000 1919.5379 10577.9306 6872.2478 92.7235 -81089.4368 384.9899 0.0000 0.0000 24327.3371 -36914.6700 309.1550 -61242.0071 -36736.7171 310.5167 -175.9850 -144.7069 351962.6551 4.2942 3.6960 PRESSURE: 39053500 176.611 -265.879 77.6691 -265.879 397.491 199.798 77.6691 199.798 -51.9048 GPRESSURE: 39053500 204.136 -167.995 40.4839 -98.0645 356.571 77.4166 -14.6419 311.885 36.5046 PRESSAVG: 39053500 -33.1558 -1.93804 -0.866177 -1.93804 7.19193 19.4751 -0.866177 19.4751 7.56396 GPRESSAVG: 39053500 -34.2022 -2.96216 -0.0804822 -3.27976 6.22197 20.5132 -3.50554 20.21 9.55508 TIMING: 39053500 CPU: 3489.82, 0.00980223/step Wall: 3489.82, 0.00980223/step, 29.8056 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39053500 1882.6961 10364.7824 6816.7912 93.2490 -81270.8780 566.3262 0.0000 0.0000 24366.1848 -37180.8483 309.6486 -61547.0331 -37006.3068 309.9426 174.0658 199.0706 349299.2013 -6.1333 -6.1417 LDB: ============= START OF LOAD BALANCING ============== 3493.98 LDB: ============== END OF LOAD BALANCING =============== 3493.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3493.98 LDB: ============= START OF LOAD BALANCING ============== 3494.37 LDB: Largest compute 2547 load 0.040926 is 12.4% of average load 0.330423 LDB: Average compute 0.012495 is 3.8% of average load 0.330423 LDB: TIME 3494.38 LOAD: AVG 0.330423 MAX 0.355933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3494.38 LOAD: AVG 0.330423 MAX 0.355933 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3494.38 LOAD: AVG 0.330423 MAX 0.350072 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3494.38 LDB: =============== DONE WITH MIGRATION ================ 3494.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39054000 -39.2197 -109.661 453.505 -109.661 -153.133 148.487 453.505 148.487 -462.019 GPRESSURE: 39054000 -73.5065 5.66349 502.204 -38.7576 -57.9224 323.213 515.729 -11.0943 -495.683 PRESSAVG: 39054000 -21.7033 -26.7552 -40.7112 -26.7552 27.0548 62.9337 -40.7112 62.9337 -10.4393 GPRESSAVG: 39054000 -18.4216 -27.8259 -41.8036 -25.3694 28.5227 61.9174 -38.7425 63.3215 -9.55725 TIMING: 39054000 CPU: 3494.76, 0.00986464/step Wall: 3494.76, 0.00986464/step, 29.994 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39054000 1882.6268 10410.6587 6831.6542 85.6190 -81191.5181 361.7822 0.0000 0.0000 24443.8254 -37175.3517 310.6353 -61619.1771 -36991.2452 310.5830 -218.1239 -209.0372 348931.5975 -1.6959 0.1813 PRESSURE: 39054500 -114.272 408.829 160.265 408.829 582.835 -168.624 160.265 -168.624 -66.4995 GPRESSURE: 39054500 1.47983 400.713 145.585 392.969 557.348 -212.249 217.462 -245.046 -79.5246 PRESSAVG: 39054500 0.727973 -11.6071 -11.0001 -11.6071 11.4491 54.3656 -11.0001 54.3656 -19.1692 GPRESSAVG: 39054500 1.72966 -10.0985 -11.1512 -11.1382 12.5617 52.3602 -10.6605 50.9687 -20.2506 TIMING: 39054500 CPU: 3499.66, 0.00981517/step Wall: 3499.66, 0.00981517/step, 29.8422 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39054500 1854.4180 10432.9611 6870.7827 96.4891 -81513.3839 621.8360 0.0000 0.0000 24356.7642 -37280.1329 309.5289 -61636.8970 -37096.0479 310.1730 134.0213 159.7678 349816.1851 -2.3307 -1.9864 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 -102.407 311.921 -130.931 311.921 -342.139 -213.913 -130.931 -213.913 524.838 GPRESSURE: 39055000 -109.026 357.15 -112.774 380.614 -299.49 -158.789 -35.9606 -108.922 546.692 PRESSAVG: 39055000 -6.14605 40.4685 -41.6223 40.4685 38.4362 -42.7441 -41.6223 -42.7441 20.7542 GPRESSAVG: 39055000 -6.41215 38.6268 -41.0545 40.0572 40.6011 -42.1138 -40.4738 -41.9314 20.5469 TIMING: 39055000 CPU: 3504.59, 0.00984564/step Wall: 3504.59, 0.00984565/step, 29.9335 hours remaining, 3788.250000 MB of memory 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 1890.4608 10438.7258 6882.0040 98.7828 -81504.0227 570.3465 0.0000 0.0000 24538.9831 -37084.7197 311.8446 -61623.7028 -36900.1314 309.5281 26.7641 46.0589 350329.9789 17.6814 18.2453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39055000 LDB: ============= START OF LOAD BALANCING ============== 3509.76 LDB: ============== END OF LOAD BALANCING =============== 3509.76 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3509.77 LDB: ============= START OF LOAD BALANCING ============== 3510.16 LDB: Largest compute 2465 load 0.043435 is 13.2% of average load 0.329149 LDB: Average compute 0.012453 is 3.8% of average load 0.329149 LDB: TIME 3510.16 LOAD: AVG 0.329149 MAX 0.361673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3510.16 LOAD: AVG 0.329149 MAX 0.361673 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3510.17 LOAD: AVG 0.329149 MAX 0.348366 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3510.17 LDB: =============== DONE WITH MIGRATION ================ 3510.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 39055500 -137.867 -210.218 -109.285 -210.218 -286.027 75.3773 -109.285 75.3773 -675.735 GPRESSURE: 39055500 -81.6454 -7.37469 -172.436 -215.443 -465.813 143.186 -52.6058 -206.634 -576.786 PRESSAVG: 39055500 -9.00959 36.3689 -48.1187 36.3689 31.9856 -59.8815 -48.1187 -59.8815 -32.2753 GPRESSAVG: 39055500 -8.8533 37.2949 -47.9506 37.3715 29.715 -58.665 -47.4464 -59.9956 -34.1962 TIMING: 39055500 CPU: 3509.55, 0.00992963/step Wall: 3509.55, 0.00992963/step, 30.1875 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39055500 1956.8426 10411.3399 6897.6667 100.5828 -81574.8554 692.6202 0.0000 0.0000 24499.4073 -37016.3958 311.3417 -61515.8031 -36839.1796 310.9714 -366.5429 -374.7481 349699.3714 -3.0998 -4.4448 PRESSURE: 39056000 -284.589 -339.749 -38.7277 -339.749 173.823 -105.891 -38.7277 -105.891 351.386 GPRESSURE: 39056000 -176.227 -369.313 -230.414 -365.925 45.2283 -146.369 -86.2896 -336.098 347.623 PRESSAVG: 39056000 13.7528 46.2864 -19.391 46.2864 28.7515 21.4013 -19.391 21.4013 -5.95087 GPRESSAVG: 39056000 15.0146 44.7383 -18.0748 45.8437 28.7545 20.3004 -17.6421 22.2714 -6.27544 TIMING: 39056000 CPU: 3514.43, 0.00976592/step Wall: 3514.43, 0.00976592/step, 29.6884 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39056000 1962.3105 10519.0985 6914.6375 82.7473 -81390.8816 483.9283 0.0000 0.0000 24521.7951 -36906.3644 311.6262 -61428.1595 -36729.9742 311.1652 80.2066 72.2082 349690.4340 12.1845 12.4979 PRESSURE: 39056500 69.2042 -234.781 -411.832 -234.781 -192.463 -347.96 -411.832 -347.96 87.4861 GPRESSURE: 39056500 -59.3504 -219.162 -207.442 -208.398 -156.729 -298.391 -193.162 -254.892 205.825 PRESSAVG: 39056500 -27.3432 -32.3797 -6.76502 -32.3797 -13.3221 -30.9676 -6.76502 -30.9676 21.7198 GPRESSAVG: 39056500 -29.1462 -31.3312 -4.71824 -31.8474 -11.4677 -31.144 -8.42418 -31.8097 21.0694 TIMING: 39056500 CPU: 3519.31, 0.009752/step Wall: 3519.31, 0.009752/step, 29.6447 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39056500 1914.0449 10444.4430 6853.4180 88.4468 -81332.1452 515.7801 0.0000 0.0000 24445.0941 -37070.9183 310.6514 -61516.0124 -36887.0775 310.4899 -11.9242 -3.4182 351021.2412 -6.3152 -6.5148 LDB: ============= START OF LOAD BALANCING ============== 3525.42 LDB: ============== END OF LOAD BALANCING =============== 3525.42 LDB: =============== DONE WITH MIGRATION ================ 3525.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3525.81 LDB: Largest compute 2547 load 0.042485 is 12.9% of average load 0.329981 LDB: Average compute 0.012451 is 3.8% of average load 0.329981 LDB: TIME 3525.81 LOAD: AVG 0.329981 MAX 0.357427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3525.82 LOAD: AVG 0.329981 MAX 0.357427 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3525.82 LOAD: AVG 0.329981 MAX 0.349303 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3525.82 LDB: =============== DONE WITH MIGRATION ================ 3525.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39057000 -152.055 141.977 -216.601 141.977 -321.22 454.014 -216.601 454.014 -221.48 GPRESSURE: 39057000 -125.818 227.842 -335.49 33.4397 -123.278 472.533 -143.432 516.55 -296.088 PRESSAVG: 39057000 -39.0462 -80.8063 4.5777 -80.8063 36.5081 -18.7669 4.5777 -18.7669 7.32838 GPRESSAVG: 39057000 -37.7956 -81.6219 2.53575 -81.5205 37.1525 -19.6472 5.97127 -17.3371 5.86653 TIMING: 39057000 CPU: 3524.23, 0.00983726/step Wall: 3524.23, 0.00983726/step, 29.9026 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39057000 1881.3837 10335.3289 6900.4383 85.0397 -81507.6170 683.0113 0.0000 0.0000 24372.8185 -37249.5964 309.7329 -61622.4149 -37074.1380 309.7884 -231.5848 -181.7278 349894.2629 1.5968 1.7411 PRESSURE: 39057500 -67.7804 -118.605 614.137 -118.605 -137.578 305.851 614.137 305.851 216.102 GPRESSURE: 39057500 -104.176 0.621941 410.703 -89.1604 -126.047 297.998 463.939 221.247 304.306 PRESSAVG: 39057500 13.3753 -37.1807 12.72 -37.1807 -23.5244 20.0059 12.72 20.0059 1.09821 GPRESSAVG: 39057500 14.152 -35.7126 12.5521 -38.7606 -24.8839 19.8806 13.3376 21.4001 1.47213 TIMING: 39057500 CPU: 3529.11, 0.00975692/step Wall: 3529.11, 0.00975692/step, 29.657 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39057500 1901.2985 10485.0987 6890.0221 82.3819 -81623.3752 602.5702 0.0000 0.0000 24417.4289 -37244.5749 310.2999 -61662.0037 -37056.7651 309.8604 3.5814 24.6942 349394.3128 -3.0170 -3.0866 PRESSURE: 39058000 534.815 -230.621 31.7406 -230.621 -33.5588 103.829 31.7406 103.829 222.975 GPRESSURE: 39058000 298.195 -141.799 93.7616 -81.4667 254.643 103 64.9591 79.677 209.59 PRESSAVG: 39058000 -32.8102 -12.9088 41.3353 -12.9088 14.533 1.28346 41.3353 1.28346 29.9374 GPRESSAVG: 39058000 -34.0154 -14.6365 40.9308 -14.8824 15.1775 0.844972 39.8306 0.624897 29.6405 TIMING: 39058000 CPU: 3533.98, 0.00974509/step Wall: 3533.98, 0.00974509/step, 29.6196 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39058000 1911.6038 10505.7229 6869.7648 84.2072 -81596.8897 710.9765 0.0000 0.0000 24250.0717 -37264.5428 308.1731 -61514.6145 -37093.3093 309.6633 241.4106 254.1424 349835.1183 3.8867 3.6009 PRESSURE: 39058500 -195.144 -119.626 9.21831 -119.626 -59.3629 -377.476 9.21831 -377.476 32.975 GPRESSURE: 39058500 -193.635 -205.966 108.867 140.824 107.523 -302.653 -136.685 -435.017 -98.0021 PRESSAVG: 39058500 -10.4411 -59.8528 -10.3703 -59.8528 28.0302 91.8782 -10.3703 91.8782 -17.1995 GPRESSAVG: 39058500 -8.94144 -60.1299 -9.35338 -59.6197 26.0041 91.4348 -9.38022 91.8151 -17.2844 TIMING: 39058500 CPU: 3538.84, 0.00972604/step Wall: 3538.84, 0.00972604/step, 29.5604 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39058500 1880.9965 10424.6708 6832.2192 91.1089 -81493.1747 596.1323 0.0000 0.0000 24375.3700 -37292.6769 309.7654 -61668.0469 -37109.9359 309.1628 -73.8439 -61.3714 349843.0849 0.1299 -0.0739 LDB: ============= START OF LOAD BALANCING ============== 3541.03 LDB: ============== END OF LOAD BALANCING =============== 3541.03 LDB: =============== DONE WITH MIGRATION ================ 3541.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3541.42 LDB: Largest compute 2515 load 0.040746 is 12.3% of average load 0.330643 LDB: Average compute 0.012471 is 3.8% of average load 0.330643 LDB: TIME 3541.43 LOAD: AVG 0.330643 MAX 0.356493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3541.43 LOAD: AVG 0.330643 MAX 0.356493 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3541.43 LOAD: AVG 0.330643 MAX 0.350061 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3541.43 LDB: =============== DONE WITH MIGRATION ================ 3541.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39059000 -264.438 -109.968 -312.622 -109.968 -168.571 -317.889 -312.622 -317.889 290.098 GPRESSURE: 39059000 -322.022 3.42443 -228.542 -204.941 -56.4138 -274.845 -125.804 -161.12 317.763 PRESSAVG: 39059000 -37.3643 -49.675 -20.9755 -49.675 14.0606 -10.7978 -20.9755 -10.7978 -4.11605 GPRESSAVG: 39059000 -35.9662 -49.6126 -19.7791 -50.5817 12.1473 -8.97233 -19.6276 -12.1071 -3.889 TIMING: 39059000 CPU: 3543.73, 0.00977206/step Wall: 3543.73, 0.00977206/step, 29.6989 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39059000 1944.4672 10470.8003 6885.0314 97.6279 -81222.3822 575.0024 0.0000 0.0000 24329.7555 -36919.6975 309.1857 -61249.4530 -36749.2131 310.6627 -47.6371 -20.2242 350228.7148 -9.1399 -9.2360 PRESSURE: 39059500 -202.713 -371.81 -475.318 -371.81 -238.702 -37.4514 -475.318 -37.4514 -127.641 GPRESSURE: 39059500 -214.383 -428.104 -536.32 -755.526 -226.627 -96.2222 -390.717 -252.856 -104.971 PRESSAVG: 39059500 -22.9349 -61.3194 -79.2892 -61.3194 -7.94596 28.684 -79.2892 28.684 10.7836 GPRESSAVG: 39059500 -24.1135 -60.5663 -80.0084 -63.7968 -7.70364 28.5826 -80.7059 28.5089 9.86016 TIMING: 39059500 CPU: 3548.6, 0.00974648/step Wall: 3548.6, 0.00974648/step, 29.6198 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39059500 1912.4583 10436.3009 6918.3791 84.7522 -81344.0593 485.7912 0.0000 0.0000 24195.5442 -37310.8333 307.4801 -61506.3775 -37140.8088 310.1062 -189.6853 -181.9938 351236.1931 -6.6991 -7.3190 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 -126.453 -260.74 322.317 -260.74 -182.925 -3.01701 322.317 -3.01701 -592.243 GPRESSURE: 39060000 -145.033 -443.69 330.483 -210.278 -205.853 27.2684 339.812 60.6561 -520.244 PRESSAVG: 39060000 -10.3828 -63.9633 31.9018 -63.9633 -19.6612 -12.4061 31.9018 -12.4061 19.9542 GPRESSAVG: 39060000 -10.513 -65.9269 31.2741 -62.8814 -19.5694 -11.7733 32.9391 -12.9657 18.5069 TIMING: 39060000 CPU: 3553.49, 0.00977249/step Wall: 3553.49, 0.0097725/step, 29.6975 hours remaining, 3788.250000 MB of memory 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 1876.9583 10441.3213 6902.0117 98.2801 -81526.7118 614.5070 0.0000 0.0000 24298.8255 -37294.8079 308.7926 -61593.6335 -37110.5125 309.0206 -300.5405 -290.3766 350075.7985 -3.3633 -3.8585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39060000 LDB: ============= START OF LOAD BALANCING ============== 3556.65 LDB: ============== END OF LOAD BALANCING =============== 3556.65 LDB: =============== DONE WITH MIGRATION ================ 3556.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3557.04 LDB: Largest compute 2466 load 0.040959 is 12.4% of average load 0.329621 LDB: Average compute 0.012445 is 3.8% of average load 0.329621 LDB: TIME 3557.04 LOAD: AVG 0.329621 MAX 0.360382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3557.04 LOAD: AVG 0.329621 MAX 0.360382 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3557.04 LOAD: AVG 0.329621 MAX 0.348763 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3557.05 LDB: =============== DONE WITH MIGRATION ================ 3557.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39060500 692.25 -349.474 43.7558 -349.474 268.661 -76.4185 43.7558 -76.4185 650.69 GPRESSURE: 39060500 578.867 -512.102 -16.7044 -503.642 293.091 -75.1556 12.6209 -126.07 777.231 PRESSAVG: 39060500 39.1338 -39.0648 101.149 -39.0648 -8.64105 63.9847 101.149 63.9847 -5.14252 GPRESSAVG: 39060500 39.3859 -39.9005 101.222 -39.8605 -10.7884 63.8426 99.1998 62.7704 -3.30684 TIMING: 39060500 CPU: 3558.37, 0.00975598/step Wall: 3558.37, 0.00975598/step, 29.646 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39060500 1852.8018 10427.7335 6879.1150 91.4955 -81700.7093 582.8363 0.0000 0.0000 24511.3052 -37355.4219 311.4929 -61866.7271 -37172.9016 308.7938 537.2005 549.7297 349505.6483 8.4501 8.4302 PRESSURE: 39061000 -522.273 -69.5244 304.467 -69.5244 429.525 -120.733 304.467 -120.733 210.201 GPRESSURE: 39061000 -379.758 -116.071 207.692 -183.355 429.329 -202.973 468.471 -3.57176 158.693 PRESSAVG: 39061000 26.9924 -38.4 6.6651 -38.4 4.8437 -10.6103 6.6651 -10.6102 -14.4478 GPRESSAVG: 39061000 25.8972 -39.6695 5.30664 -40.3773 6.29181 -10.0728 9.34837 -10.9557 -15.3734 TIMING: 39061000 CPU: 3563.27, 0.00981684/step Wall: 3563.27, 0.00981684/step, 29.8296 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39061000 1905.7248 10459.2761 6884.4866 89.1480 -81848.6753 675.3780 0.0000 0.0000 24457.2124 -37377.4495 310.8054 -61834.6619 -37198.9740 309.0423 39.1508 69.4214 349107.0570 5.7961 5.6052 PRESSURE: 39061500 302.986 72.6153 -23.9682 72.6153 -216.689 -0.808671 -23.9682 -0.808671 -46.4172 GPRESSURE: 39061500 210.403 246.557 34.1069 -81.9554 -196.071 40.6393 -176.474 59.9683 113.785 PRESSAVG: 39061500 5.30009 -74.1915 9.49368 -74.1915 26.918 24.5829 9.49368 24.5829 31.6532 GPRESSAVG: 39061500 6.02213 -72.3485 8.86491 -72.9405 26.7771 24.8383 7.50947 21.0086 29.2695 TIMING: 39061500 CPU: 3568.2, 0.00985367/step Wall: 3568.2, 0.00985366/step, 29.9401 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39061500 1920.9389 10461.2808 6861.0658 99.6801 -81539.9262 515.1883 0.0000 0.0000 24558.3494 -37123.4229 312.0907 -61681.7723 -36943.3829 309.9951 13.2933 42.7058 351022.3573 21.2904 20.6896 LDB: ============= START OF LOAD BALANCING ============== 3572.36 LDB: ============== END OF LOAD BALANCING =============== 3572.36 LDB: =============== DONE WITH MIGRATION ================ 3572.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3572.75 LDB: Largest compute 2527 load 0.043212 is 13.1% of average load 0.330499 LDB: Average compute 0.012482 is 3.8% of average load 0.330499 LDB: TIME 3572.75 LOAD: AVG 0.330499 MAX 0.355471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3572.75 LOAD: AVG 0.330499 MAX 0.355471 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3572.76 LOAD: AVG 0.330499 MAX 0.349424 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3572.76 LDB: =============== DONE WITH MIGRATION ================ 3572.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39062000 -396.464 199.773 -680.98 199.773 -398.079 97.5835 -680.98 97.5835 -68.9413 GPRESSURE: 39062000 -367.43 100.269 -623.278 105.734 -486.406 194.414 -512.153 -10.4267 46.0502 PRESSAVG: 39062000 18.7697 -18.2356 -34.9977 -18.2356 21.7108 10.4047 -34.9977 10.4047 9.51747 GPRESSAVG: 39062000 18.4757 -18.5895 -33.9913 -19.8881 22.9699 9.54426 -33.8347 13.1607 11.0948 TIMING: 39062000 CPU: 3573.13, 0.00986621/step Wall: 3573.13, 0.00986621/step, 29.9768 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39062000 1979.9311 10425.0591 6909.0040 95.7205 -81330.6684 522.2161 0.0000 0.0000 24292.8091 -37105.9284 308.7162 -61398.7375 -36932.6875 310.7399 -287.8281 -269.2619 350828.5163 16.6660 17.5135 PRESSURE: 39062500 -320.76 71.7231 -27.6216 71.7231 -61.0207 34.1497 -27.6216 34.1497 383.687 GPRESSURE: 39062500 -179.009 -0.486582 -1.68822 -40.2787 -197.046 -29.7854 -345.576 246.59 424.003 PRESSAVG: 39062500 3.85646 -5.22325 -19.3084 -5.22325 -56.8398 11.9943 -19.3084 11.9943 -8.85799 GPRESSAVG: 39062500 4.03453 -5.16395 -19.7799 -6.44891 -56.6069 12.2915 -18.1772 11.4332 -8.98701 TIMING: 39062500 CPU: 3578.05, 0.00983729/step Wall: 3578.05, 0.00983729/step, 29.8876 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39062500 1895.4111 10374.4526 6885.9259 90.5738 -81480.9543 506.0913 0.0000 0.0000 24401.4320 -37327.0675 310.0966 -61728.4995 -37152.8223 310.1905 0.6354 15.9828 351331.1835 -20.6138 -20.5198 PRESSURE: 39063000 -50.9392 42.6298 137.939 42.6298 206.999 -228.19 137.939 -228.19 -191.581 GPRESSURE: 39063000 -190.118 3.92283 100.091 28.2827 444.591 -14.6728 83.2652 -315.171 -295.798 PRESSAVG: 39063000 10.1896 -46.4068 0.246848 -46.4068 23.913 -47.5904 0.246848 -47.5904 8.12072 GPRESSAVG: 39063000 11.169 -47.6739 1.66379 -47.314 24.4977 -46.6449 -0.450265 -48.5364 6.7589 TIMING: 39063000 CPU: 3582.95, 0.0097981/step Wall: 3582.95, 0.0097981/step, 29.7672 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39063000 1898.8093 10360.9608 6863.6533 88.9617 -81454.5232 688.7135 0.0000 0.0000 24388.0173 -37165.4073 309.9261 -61553.4245 -36989.4909 310.4900 -11.8405 -13.7749 351726.4137 14.0744 14.1418 LDB: ============= START OF LOAD BALANCING ============== 3588.07 LDB: ============== END OF LOAD BALANCING =============== 3588.07 LDB: =============== DONE WITH MIGRATION ================ 3588.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3588.47 LDB: Largest compute 2705 load 0.041346 is 12.5% of average load 0.331605 LDB: Average compute 0.012466 is 3.8% of average load 0.331605 LDB: TIME 3588.47 LOAD: AVG 0.331605 MAX 0.358173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3588.48 LOAD: AVG 0.331605 MAX 0.358173 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3588.48 LOAD: AVG 0.331605 MAX 0.351301 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3588.48 LDB: =============== DONE WITH MIGRATION ================ 3588.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39063500 -566.392 -123.148 38.5185 -123.148 -770.001 83.6139 38.5185 83.6139 -255.257 GPRESSURE: 39063500 -588.465 -98.5559 -120.992 -274.606 -567.78 -76.0858 9.75186 125.215 -348.79 PRESSAVG: 39063500 66.512 -57.3764 32.5182 -57.3764 -17.3554 44.9951 32.5182 44.9951 -23.7053 GPRESSAVG: 39063500 66.8883 -57.607 31.5657 -58.3623 -15.6513 44.9751 32.4831 46.6471 -24.3 TIMING: 39063500 CPU: 3587.87, 0.00984271/step Wall: 3587.87, 0.00984272/step, 29.9014 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39063500 1918.5357 10423.5056 6886.9180 104.9241 -81327.9535 491.9838 0.0000 0.0000 24332.2100 -37169.8762 309.2169 -61502.0862 -37000.6808 309.4940 -530.5503 -501.6783 351260.4051 8.4838 8.9790 PRESSURE: 39064000 73.3787 238.432 158.556 238.432 -356.419 -60.6858 158.556 -60.6858 -74.7515 GPRESSURE: 39064000 58.7863 193.365 121.601 244.984 -278.299 114.524 -62.9465 -68.1562 -83.9555 PRESSAVG: 39064000 6.89966 -60.2643 -12.019 -60.2643 -19.6008 59.7993 -12.019 59.7993 -5.2238 GPRESSAVG: 39064000 5.90158 -62.6136 -12.2801 -59.1541 -17.7932 60.7301 -13.4326 58.8916 -3.71453 TIMING: 39064000 CPU: 3592.8, 0.00985706/step Wall: 3592.8, 0.00985706/step, 29.9435 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39064000 1870.9912 10494.2158 6871.2575 90.6194 -81486.3267 788.4664 0.0000 0.0000 24565.3941 -36805.3822 312.1802 -61370.7763 -36619.1420 310.7985 -119.2640 -101.1561 350427.6959 -5.9750 -5.2020 PRESSURE: 39064500 325.315 -455.295 -375.064 -455.295 391.42 65.1434 -375.064 65.1434 -108.954 GPRESSURE: 39064500 441.712 -431.133 -383.122 -487.648 348.32 -29.4227 -229.531 54.0409 -102.008 PRESSAVG: 39064500 63.2604 -48.2544 -19.0638 -48.2544 -81.6909 54.0874 -19.0638 54.0874 11.0689 GPRESSAVG: 39064500 62.0975 -47.0617 -17.7959 -49.2414 -83.2749 53.0125 -20.8633 56.5448 12.8641 TIMING: 39064500 CPU: 3597.74, 0.0098729/step Wall: 3597.74, 0.0098729/step, 29.9903 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39064500 1824.3232 10367.0273 6859.4034 92.7237 -81606.4301 807.0010 0.0000 0.0000 24387.9227 -37268.0288 309.9249 -61655.9515 -37079.6079 310.3894 202.5938 229.3414 350956.5414 -2.4539 -2.7711 LDB: ============= START OF LOAD BALANCING ============== 3603.86 LDB: ============== END OF LOAD BALANCING =============== 3603.86 LDB: =============== DONE WITH MIGRATION ================ 3603.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3604.25 LDB: Largest compute 2600 load 0.040725 is 12.3% of average load 0.330713 LDB: Average compute 0.012454 is 3.8% of average load 0.330713 LDB: TIME 3604.26 LOAD: AVG 0.330713 MAX 0.357888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3604.26 LOAD: AVG 0.330713 MAX 0.357888 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3604.26 LOAD: AVG 0.330713 MAX 0.350242 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3604.27 LDB: =============== DONE WITH MIGRATION ================ 3604.27 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 PRESSURE: 39065000 -55.8506 12.9373 100.351 12.9373 45.0859 399.085 100.351 399.085 42.4913 GPRESSURE: 39065000 -38.2411 -130.389 33.1288 -84.099 53.5519 202.123 157.949 320.421 32.6356 PRESSAVG: 39065000 31.749 -72.6992 -25.7216 -72.6992 -29.3334 126.577 -25.7216 126.577 -15.9424 GPRESSAVG: 39065000 32.5289 -72.7364 -27.8777 -71.101 -30.8044 127.055 -24.6269 128.007 -15.2298 TIMING: 39065000 CPU: 3602.68, 0.00987971/step Wall: 3602.68, 0.00987971/step, 30.0096 hours remaining, 3788.250000 MB of memory 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 1907.1445 10561.0893 6930.0352 82.7627 -81583.4324 548.1669 0.0000 0.0000 24423.7124 -37130.5214 310.3797 -61554.2338 -36956.3641 309.6490 10.5755 15.9821 349642.5289 -4.5089 -4.5018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39065000 WRITING VELOCITIES TO RESTART FILE AT STEP 39065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39065500 -103.239 -110.658 -71.8785 -110.658 93.6922 -336.936 -71.8785 -336.936 833.504 GPRESSURE: 39065500 -22.7399 -69.0399 -51.8135 13.3426 198.565 -390.404 159.485 -138.38 745.618 PRESSAVG: 39065500 -74.8426 -3.73348 -49.3402 -3.73348 52.8228 26.0704 -49.3402 26.0704 16.1726 GPRESSAVG: 39065500 -74.8493 -3.20372 -50.8716 -3.90162 55.0353 26.7686 -49.6738 26.4563 15.8224 TIMING: 39065500 CPU: 3607.59, 0.00982565/step Wall: 3607.59, 0.00982565/step, 29.8441 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39065500 1848.4105 10411.0408 6948.1493 91.0505 -81283.2738 518.2544 0.0000 0.0000 24476.9497 -36989.4186 311.0563 -61466.3684 -36806.1404 310.8730 274.6524 307.1478 349524.8030 -1.9491 -1.3306 PRESSURE: 39066000 634.841 -296.06 4.98164 -296.06 281.509 95.2105 4.98164 95.2105 -9.05367 GPRESSURE: 39066000 589.286 -306.255 -40.551 -407.609 375.613 29.8703 204.944 122.118 32.9699 PRESSAVG: 39066000 27.9794 -74.1462 -34.3555 -74.1462 -41.9096 79.5665 -34.3555 79.5665 -5.79084 GPRESSAVG: 39066000 28.8514 -72.5984 -33.4232 -75.3279 -42.1079 78.3877 -34.3328 80.5763 -7.07138 TIMING: 39066000 CPU: 3612.52, 0.00985734/step Wall: 3612.52, 0.00985734/step, 29.9389 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39066000 1972.6884 10426.0285 6896.2223 86.1378 -81347.7173 589.2695 0.0000 0.0000 24399.1836 -36978.1872 310.0680 -61377.3707 -36798.0459 311.2145 302.4321 332.6230 348867.8675 -6.5737 -6.7760 PRESSURE: 39066500 102.344 -130.213 91.1287 -130.213 -120.289 199.339 91.1287 199.339 134.318 GPRESSURE: 39066500 145.159 -140.746 -7.19947 -332.592 -122.18 252.97 55.0989 35.5618 131.886 PRESSAVG: 39066500 -3.02635 -152.296 12.3504 -152.296 26.7106 23.9471 12.3504 23.9471 9.61325 GPRESSAVG: 39066500 -2.0054 -150.474 12.4289 -152.305 24.7036 24.1576 10.3471 24.5345 11.8722 TIMING: 39066500 CPU: 3617.42, 0.00980632/step Wall: 3617.42, 0.00980632/step, 29.7826 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39066500 1921.4313 10471.8274 6904.6151 96.5112 -81231.3448 511.4651 0.0000 0.0000 24301.2099 -37024.2849 308.8229 -61325.4948 -36846.7475 310.6481 38.7910 51.6214 348949.8010 11.0992 11.5235 LDB: ============= START OF LOAD BALANCING ============== 3619.61 LDB: ============== END OF LOAD BALANCING =============== 3619.61 LDB: =============== DONE WITH MIGRATION ================ 3619.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3620.01 LDB: Largest compute 2527 load 0.043378 is 13.1% of average load 0.331541 LDB: Average compute 0.012524 is 3.8% of average load 0.331541 LDB: TIME 3620.01 LOAD: AVG 0.331541 MAX 0.360599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3620.02 LOAD: AVG 0.331541 MAX 0.360599 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3620.02 LOAD: AVG 0.331541 MAX 0.351012 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3620.02 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3620.03 PRESSURE: 39067000 -128.37 -143.543 68.4201 -143.543 -105.824 77.1069 68.4201 77.1069 1.94107 GPRESSURE: 39067000 -63.4527 79.985 -60.6682 -77.0539 134.179 -72.3522 213.421 112.899 -160.706 PRESSAVG: 39067000 10.4043 -54.577 32.5713 -54.577 14.6448 -66.2448 32.5713 -66.2448 12.0543 GPRESSAVG: 39067000 10.0476 -54.4481 32.281 -56.0127 15.0537 -68.1586 34.8058 -64.6657 11.3974 TIMING: 39067000 CPU: 3622.34, 0.00984441/step Wall: 3622.34, 0.00984441/step, 29.8969 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39067000 1911.6892 10480.2635 6868.0091 84.8239 -81337.9855 694.3683 0.0000 0.0000 24420.3225 -36878.5090 310.3366 -61298.8315 -36696.8894 311.2844 -77.4178 -29.9932 350359.2953 12.3678 12.1663 PRESSURE: 39067500 -579.245 194.675 -177.848 194.675 -458.727 -85.3951 -177.848 -85.3951 47.4385 GPRESSURE: 39067500 -397.917 166.015 -245.081 51.6143 -371.363 -30.6557 -160.328 -23.1213 -207.451 PRESSAVG: 39067500 -22.2874 -36.9062 -34.765 -36.9062 31.6893 -0.100023 -34.765 -0.100023 16.985 GPRESSAVG: 39067500 -23.1723 -39.3502 -34.3331 -36.1632 33.2888 -0.0937337 -36.4548 2.19248 17.2248 TIMING: 39067500 CPU: 3627.23, 0.0097745/step Wall: 3627.23, 0.0097745/step, 29.6833 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39067500 1918.6571 10397.9215 6891.1212 91.8111 -81247.8378 422.2009 0.0000 0.0000 24184.6754 -37341.4505 307.3420 -61526.1260 -37171.5764 309.5324 -330.1778 -325.5771 349137.4362 8.7956 9.1138 PRESSURE: 39068000 -630.173 -59.6057 -443.009 -59.6057 -166.671 5.06722 -443.009 5.06722 -186.373 GPRESSURE: 39068000 -590.87 -68.8747 -337.24 -111.288 13.858 -35.5632 -279.351 -87.7338 -341.102 PRESSAVG: 39068000 -27.9157 -41.5102 -47.3441 -41.5102 54.9491 62.6774 -47.3441 62.6774 27.9911 GPRESSAVG: 39068000 -28.2822 -41.323 -48.4437 -41.3679 55.8502 61.6301 -46.7024 62.6499 25.7087 TIMING: 39068000 CPU: 3632.15, 0.00984343/step Wall: 3632.15, 0.00984343/step, 29.8912 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39068000 1893.8331 10315.2841 6867.8386 88.1640 -81327.4729 378.2247 0.0000 0.0000 24624.8430 -37159.2855 312.9357 -61784.1284 -36979.7320 310.1331 -327.7388 -306.0382 349437.0614 18.3415 17.7589 LDB: ============= START OF LOAD BALANCING ============== 3635.33 LDB: ============== END OF LOAD BALANCING =============== 3635.33 LDB: =============== DONE WITH MIGRATION ================ 3635.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3635.73 LDB: Largest compute 77 load 0.041829 is 12.6% of average load 0.330792 LDB: Average compute 0.012492 is 3.8% of average load 0.330792 LDB: TIME 3635.73 LOAD: AVG 0.330792 MAX 0.364656 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3635.74 LOAD: AVG 0.330792 MAX 0.364656 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3635.74 LOAD: AVG 0.330792 MAX 0.350254 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3635.74 LDB: =============== DONE WITH MIGRATION ================ 3635.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39068500 -347.011 -158.447 96.5981 -158.447 -12.9665 -271.182 96.5981 -271.182 401.197 GPRESSURE: 39068500 -256.842 -180.614 59.0695 -30.8452 -107.171 -247.972 25.0822 -46.7793 443.853 PRESSAVG: 39068500 -22.7875 -101.112 -79.0601 -101.112 -7.57459 -2.04804 -79.0601 -2.04804 -6.08906 GPRESSAVG: 39068500 -23.0977 -102.87 -80.6181 -100.507 -9.61032 -3.1169 -79.034 -0.158226 -5.38238 TIMING: 39068500 CPU: 3637.07, 0.00983715/step Wall: 3637.07, 0.00983715/step, 29.8708 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39068500 1935.4412 10368.4184 6874.8977 98.9549 -81589.3826 678.5786 0.0000 0.0000 24453.4978 -37179.5940 310.7582 -61633.0919 -36998.1202 309.8478 13.7397 26.6132 349598.6815 -12.1504 -12.6968 PRESSURE: 39069000 -212.114 -62.9054 -30.5013 -62.9054 -52.6897 40.8851 -30.5013 40.8851 351.583 GPRESSURE: 39069000 -206.811 -133.689 -49.8523 -109.786 30.4946 -89.3481 5.52354 29.9036 259.277 PRESSAVG: 39069000 12.0614 -91.0315 -48.5836 -91.0315 -1.43478 72.5713 -48.5836 72.5713 0.329657 GPRESSAVG: 39069000 11.6718 -90.1876 -48.1157 -91.3019 -0.815607 73.5621 -49.8692 69.9907 0.507067 TIMING: 39069000 CPU: 3641.96, 0.00977224/step Wall: 3641.96, 0.00977223/step, 29.6723 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39069000 1877.5734 10520.2005 6950.4154 77.8016 -81710.9361 856.9412 0.0000 0.0000 24513.3533 -36914.6506 311.5189 -61428.0039 -36733.9501 310.7347 28.9263 27.6536 349648.8790 3.6521 3.7878 PRESSURE: 39069500 -604.608 -55.4834 -124.393 -55.4834 -155.346 466.676 -124.393 466.676 -415.622 GPRESSURE: 39069500 -535.776 -47.8064 -116.371 -78.6532 -155.791 351.795 -136.237 479.856 -351.059 PRESSAVG: 39069500 11.2851 -103.03 -51.2455 -103.03 29.9404 114.623 -51.2455 114.623 3.35093 GPRESSAVG: 39069500 11.1608 -103.05 -50.7851 -103.74 29.14 115.656 -52.1512 117.529 3.89754 TIMING: 39069500 CPU: 3646.82, 0.00972066/step Wall: 3646.82, 0.00972066/step, 29.5143 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39069500 1902.8051 10465.7496 6896.1938 91.5543 -81564.5703 621.5727 0.0000 0.0000 24608.3359 -36978.3588 312.7259 -61586.6948 -36798.5731 310.8311 -391.8586 -347.5419 349460.4616 14.8588 14.7328 LDB: ============= START OF LOAD BALANCING ============== 3650.97 LDB: ============== END OF LOAD BALANCING =============== 3650.97 LDB: =============== DONE WITH MIGRATION ================ 3650.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3651.36 LDB: Largest compute 2527 load 0.043741 is 13.3% of average load 0.329404 LDB: Average compute 0.012478 is 3.8% of average load 0.329404 LDB: TIME 3651.36 LOAD: AVG 0.329404 MAX 0.360287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3651.36 LOAD: AVG 0.329404 MAX 0.360287 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3651.36 LOAD: AVG 0.329404 MAX 0.348798 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3651.36 LDB: =============== DONE WITH MIGRATION ================ 3651.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39070000 215.012 34.2593 -306.556 34.2593 -84.2723 57.9546 -306.556 57.9546 -326.52 GPRESSURE: 39070000 315.395 -194.206 -388.319 13.7446 -95.6961 3.55312 -182.057 -61.0487 -377.464 PRESSAVG: 39070000 -18.5244 -35.8637 -100.659 -35.8637 -30.5118 58.7715 -100.659 58.7715 16.4201 GPRESSAVG: 39070000 -17.0822 -35.7983 -99.8214 -34.5955 -29.6676 59.687 -98.8479 58.8242 16.7215 TIMING: 39070000 CPU: 3651.73, 0.00982765/step Wall: 3651.73, 0.00982765/step, 29.8378 hours remaining, 3788.250000 MB of memory 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 1886.4482 10565.7040 6871.9814 83.3098 -81377.7365 642.9705 0.0000 0.0000 24335.0277 -36992.2949 309.2527 -61327.3226 -36819.7482 310.3614 -65.2601 -52.5884 350425.2180 -10.8720 -10.0094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39070000 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: 39070500 355.994 -200.505 -6.45995 -200.505 -176.719 -44.1352 -6.45995 -44.1352 3.8149 GPRESSURE: 39070500 331.906 -326.836 0.732046 -102.581 -162.785 72.3348 -51.2662 -148.115 66.9214 PRESSAVG: 39070500 -11.9909 -6.79397 -35.215 -6.79397 -32.5705 52.6028 -35.215 52.6028 -4.60855 GPRESSAVG: 39070500 -11.4215 -10.0058 -35.6569 -6.38379 -31.7728 52.0615 -35.2173 55.5408 -4.39262 TIMING: 39070500 CPU: 3656.65, 0.00982669/step Wall: 3656.65, 0.00982669/step, 29.8336 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39070500 1929.5391 10370.8286 6897.1984 87.0093 -81558.1931 776.9404 0.0000 0.0000 24555.2429 -36941.4344 312.0512 -61496.6772 -36771.5316 310.4657 61.0299 78.6807 350172.7137 -16.3900 -15.8623 PRESSURE: 39071000 -175.893 212.639 -34.4961 212.639 -187.483 6.60959 -34.4961 6.60959 105.007 GPRESSURE: 39071000 -189.82 124.141 24.5988 44.3119 -161.241 -123.197 -68.8878 -89.9421 65.1087 PRESSAVG: 39071000 68.841 -96.9886 10.8839 -96.9886 -39.1558 31.1365 10.8839 31.1365 6.62475 GPRESSAVG: 39071000 69.9305 -94.6988 9.72445 -98.5887 -39.4468 30.9066 12.1149 29.4691 7.0039 TIMING: 39071000 CPU: 3661.54, 0.00979015/step Wall: 3661.54, 0.00979015/step, 29.7213 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39071000 1877.5247 10517.2308 6871.6331 90.2092 -81219.4709 476.6130 0.0000 0.0000 24450.4052 -36935.8550 310.7189 -61386.2602 -36756.0530 311.2884 -86.1230 -95.3173 350211.3243 12.1033 12.4958 LDB: ============= START OF LOAD BALANCING ============== 3666.66 LDB: ============== END OF LOAD BALANCING =============== 3666.66 LDB: =============== DONE WITH MIGRATION ================ 3666.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3667.06 LDB: Largest compute 2503 load 0.040920 is 12.4% of average load 0.330652 LDB: Average compute 0.012487 is 3.8% of average load 0.330652 LDB: TIME 3667.06 LOAD: AVG 0.330652 MAX 0.353417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3667.06 LOAD: AVG 0.330652 MAX 0.353417 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3667.06 LOAD: AVG 0.330652 MAX 0.348166 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3667.06 LDB: =============== DONE WITH MIGRATION ================ 3667.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39071500 188.752 -231.372 326.194 -231.372 441.051 -107.456 326.194 -107.456 349.415 GPRESSURE: 39071500 276.801 -288.781 358.128 -22.0034 399.814 -181.622 326.973 -206.932 333.936 PRESSAVG: 39071500 12.4787 -76.723 27.1973 -76.723 -35.3123 96.8636 27.1973 96.8636 5.39077 GPRESSAVG: 39071500 10.3223 -78.7501 27.9158 -76.2744 -34.4626 97.55 25.0089 96.6624 5.98945 TIMING: 39071500 CPU: 3666.44, 0.00980772/step Wall: 3666.44, 0.00980772/step, 29.7732 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39071500 1874.4717 10516.8090 6897.8844 87.6920 -81446.5874 622.9536 0.0000 0.0000 24457.8997 -36988.8768 310.8142 -61446.7766 -36814.1230 310.2925 326.4059 336.8503 350319.7226 -5.8143 -6.0503 PRESSURE: 39072000 -292.154 -198.667 36.0397 -198.667 77.8563 176.222 36.0397 176.222 262.719 GPRESSURE: 39072000 -243.532 -244.916 -131.066 -253.588 176.559 136.318 194.315 224.308 196.216 PRESSAVG: 39072000 1.40105 -21.8984 12.5234 -21.8984 -11.4149 135.541 12.5234 135.541 -13.9893 GPRESSAVG: 39072000 1.09683 -20.2957 12.5976 -23.4689 -10.8938 135.115 11.4101 136.324 -12.6481 TIMING: 39072000 CPU: 3671.33, 0.00976991/step Wall: 3671.33, 0.0097699/step, 29.6571 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39072000 1864.2369 10317.0126 6876.9451 97.0660 -81511.7325 594.1441 0.0000 0.0000 24452.8997 -37309.4282 310.7506 -61762.3279 -37126.9382 309.7416 16.1404 43.0810 349607.6662 -8.0011 -7.4817 PRESSURE: 39072500 -533.643 -363.702 73.1896 -363.702 -417.037 292.12 73.1896 292.12 -35.4635 GPRESSURE: 39072500 -577.051 -116.922 115.55 -273.445 -368.361 198.291 -14.4185 166.507 -15.4857 PRESSAVG: 39072500 -69.4521 20.7507 77.3738 20.7507 10.4266 -13.3777 77.3738 -13.3777 2.87403 GPRESSAVG: 39072500 -67.672 22.3442 75.6688 20.8125 10.5849 -13.1428 76.4408 -13.7235 4.17771 TIMING: 39072500 CPU: 3676.2, 0.00974952/step Wall: 3676.2, 0.00974952/step, 29.5939 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39072500 1910.1208 10427.9214 6917.1679 87.1850 -81272.7085 325.9026 0.0000 0.0000 24499.4874 -37104.9233 311.3427 -61604.4108 -36921.6350 309.7401 -328.7147 -320.2989 351036.7388 -18.7172 -17.6365 LDB: ============= START OF LOAD BALANCING ============== 3682.28 LDB: ============== END OF LOAD BALANCING =============== 3682.28 LDB: =============== DONE WITH MIGRATION ================ 3682.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3682.67 LDB: Largest compute 2466 load 0.042461 is 12.9% of average load 0.329594 LDB: Average compute 0.012423 is 3.8% of average load 0.329594 LDB: TIME 3682.67 LOAD: AVG 0.329594 MAX 0.351955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3682.68 LOAD: AVG 0.329594 MAX 0.351955 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3682.68 LOAD: AVG 0.329594 MAX 0.349198 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3682.68 LDB: =============== DONE WITH MIGRATION ================ 3682.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39073000 56.5568 103.321 -392.62 103.321 122.814 -194.569 -392.62 -194.569 -295.49 GPRESSURE: 39073000 20.1268 229.535 -297.903 -7.35983 200.013 -234.168 -287.889 -193.084 -335.599 PRESSAVG: 39073000 -7.42188 9.3269 13.5579 9.3269 -66.7208 33.364 13.5579 33.364 -21.2685 GPRESSAVG: 39073000 -5.89833 8.206 14.2838 9.33489 -65.7084 33.1091 14.4495 33.327 -22.1104 TIMING: 39073000 CPU: 3681.08, 0.00974822/step Wall: 3681.08, 0.00974822/step, 29.5886 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39073000 1911.2605 10299.5673 6891.9529 90.3863 -81681.5595 791.0504 0.0000 0.0000 24544.0860 -37153.2561 311.9094 -61697.3421 -36977.0356 309.3563 -38.7062 -38.4863 350711.9809 -31.8038 -31.2391 PRESSURE: 39073500 -170.92 -288.787 -292.605 -288.787 140.581 292.227 -292.605 292.227 -429.445 GPRESSURE: 39073500 -136.311 -264.924 -443.481 -408.356 18.6552 292.411 -246.735 233.23 -288.401 PRESSAVG: 39073500 -23.3259 -7.0586 -22.7622 -7.0586 8.98961 86.3071 -22.7622 86.3071 2.70128 GPRESSAVG: 39073500 -24.4095 -8.25212 -24.3427 -7.15562 6.92331 86.164 -22.7784 84.0563 4.80955 TIMING: 39073500 CPU: 3685.97, 0.00977778/step Wall: 3685.97, 0.00977778/step, 29.6769 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39073500 1862.5256 10483.0430 6888.4004 88.6018 -81402.1818 541.9821 0.0000 0.0000 24479.4893 -37058.1396 311.0885 -61537.6288 -36859.0196 310.0543 -153.2613 -135.3526 350656.1673 -3.8784 -4.2256 PRESSURE: 39074000 -399.719 311.048 -70.9368 311.048 -77.1698 -226.435 -70.9368 -226.435 -128.986 GPRESSURE: 39074000 -291.327 430.764 -22.8762 114.317 -211.808 -78.9038 -43.1374 -311 -81.3747 PRESSAVG: 39074000 8.25751 -10.2823 -25.2363 -10.2823 -30.0429 16.799 -25.2363 16.799 -21.282 GPRESSAVG: 39074000 10.0078 -9.22573 -25.5707 -10.2233 -29.7231 17.5086 -26.5321 17.3765 -22.8572 TIMING: 39074000 CPU: 3690.86, 0.00978028/step Wall: 3690.86, 0.00978028/step, 29.6831 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39074000 1915.9939 10594.0679 6894.9167 81.9559 -81228.9681 420.1285 0.0000 0.0000 24462.4724 -36859.4328 310.8723 -61321.9052 -36679.6072 311.0282 -201.9581 -194.8367 350424.3929 -14.3558 -14.1908 PRESSURE: 39074500 74.2694 11.3863 -66.7601 11.3863 -514.684 62.2425 -66.7601 62.2425 -582.495 GPRESSURE: 39074500 117.601 129.402 -85.8041 17.5512 -368.646 -211.903 -71.9964 -139.062 -668.638 PRESSAVG: 39074500 21.1971 54.1257 2.85638 54.1257 -16.7188 47.7333 2.85638 47.7333 -23.5348 GPRESSAVG: 39074500 21.9372 52.1847 3.29054 54.1298 -16.9741 47.2252 3.38505 47.3619 -24.3239 TIMING: 39074500 CPU: 3695.76, 0.0098072/step Wall: 3695.76, 0.0098072/step, 29.7635 hours remaining, 3788.250000 MB of memory in use. ENERGY: 39074500 1957.3380 10328.8035 6871.0221 85.3681 -81350.8950 549.1507 0.0000 0.0000 24516.6857 -37042.5269 311.5612 -61559.2126 -36861.1327 310.5625 -340.9698 -306.5609 349177.3162 -6.3522 -6.4536 LDB: ============= START OF LOAD BALANCING ============== 3697.95 LDB: ============== END OF LOAD BALANCING =============== 3697.95 LDB: =============== DONE WITH MIGRATION ================ 3697.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3698.34 LDB: Largest compute 2527 load 0.042279 is 12.7% of average load 0.331865 LDB: Average compute 0.012495 is 3.8% of average load 0.331865 LDB: TIME 3698.35 LOAD: AVG 0.331865 MAX 0.354916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3788.25 MB LDB: TIME 3698.35 LOAD: AVG 0.331865 MAX 0.354916 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: TIME 3698.35 LOAD: AVG 0.331865 MAX 0.351512 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3788.25 MB LDB: ============== END OF LOAD BALANCING =============== 3698.35 LDB: =============== DONE WITH MIGRATION ================ 3698.35 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 295.357 5.46197 -244.098 5.46197 671.407 229.067 -244.098 229.067 37.7814 GPRESSURE: 39075000 339.266 11.0333 -211.957 -19.4192 726.886 337.135 -326.858 260.21 6.13678 PRESSAVG: 39075000 25.4172 -34.2733 -14.8051 -34.2733 8.75079 -12.61 -14.8051 -12.61 -6.62108 GPRESSAVG: 39075000 25.2778 -35.433 -14.9777 -31.7814 8.83055 -12.9078 -12.3835 -11.0745 -6.07511 TIMING: 39075000 CPU: 3700.69, 0.00985613/step Wall: 3700.69, 0.00985613/step, 29.9106 hours remaining, 3794.250000 MB of memory 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 1875.1893 10429.8209 6915.9003 95.7998 -81358.8649 572.7921 0.0000 0.0000 24261.7123 -37207.6503 308.3210 -61469.3626 -37038.5708 310.7422 334.8485 357.4295 349440.5956 9.1823 9.3444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39075000 PRESSURE: 39075500 12.0675 -32.194 -237.599 -32.194 846.76 301.345 -237.599 301.345 -178.958 GPRESSURE: 39075500 6.74643 -95.1992 -249.838 206.009 889.487 213.066 -174.754 137.369 -188.467 PRESSAVG: 39075500 6.38704 19.6891 54.4938 19.6891 13.1276 -25.0397 54.4938 -25.0397 -10.6717 GPRESSAVG: 39075500 8.79603 18.6339 54.6189 19.4853 13.3828 -24.3232 53.6085 -25.4552 -10.3347 TIMING: 39075500 CPU: 3705.57, 0.00976138/step Wall: 3705.57, 0.00976138/step, 29.6217 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39075500 1889.7502 10333.9425 6907.6845 79.3840 -81622.6551 787.3793 0.0000 0.0000 24384.2329 -37240.2817 309.8780 -61624.5146 -37076.1274 309.6549 226.6232 235.9221 351229.6553 2.9477 3.9480 PRESSURE: 39076000 -212.974 82.5496 -16.0522 82.5496 -52.296 231.443 -16.0522 231.443 135.41 GPRESSURE: 39076000 -154.102 160.103 -80.2797 55.8099 105.81 177.49 -192.691 331.005 -24.4457 PRESSAVG: 39076000 31.5998 -26.1348 11.8338 -26.1348 0.373932 -15.6618 11.8338 -15.6618 -12.3699 GPRESSAVG: 39076000 30.6535 -25.8665 10.2 -26.0469 -0.774123 -16.6061 13.383 -13.7953 -14.6142 TIMING: 39076000 CPU: 3710.45, 0.00975825/step Wall: 3710.45, 0.00975825/step, 29.6109 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39076000 1871.1767 10339.7262 6891.1212 89.7239 -81722.1077 793.3448 0.0000 0.0000 24426.3505 -37310.6643 310.4132 -61737.0148 -37125.9961 309.4479 -43.2868 -24.2459 349865.2719 6.5346 5.0884 LDB: ============= START OF LOAD BALANCING ============== 3713.61 LDB: ============== END OF LOAD BALANCING =============== 3713.61 LDB: =============== DONE WITH MIGRATION ================ 3713.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3714 LDB: Largest compute 2466 load 0.041766 is 12.6% of average load 0.330286 LDB: Average compute 0.012479 is 3.8% of average load 0.330286 LDB: TIME 3714 LOAD: AVG 0.330286 MAX 0.360235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3714 LOAD: AVG 0.330286 MAX 0.360235 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3714 LOAD: AVG 0.330286 MAX 0.349865 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3714.01 LDB: =============== DONE WITH MIGRATION ================ 3714.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39076500 14.0552 -140.028 29.1004 -140.028 -378.155 117.402 29.1004 117.402 122.288 GPRESSURE: 39076500 -8.16877 -163.629 -62.0443 -141.468 -313.387 64.087 3.43016 140.395 112.396 PRESSAVG: 39076500 -2.92908 -70.9361 -31.4044 -70.9361 -1.27763 20.9526 -31.4044 20.9526 2.12936 GPRESSAVG: 39076500 -2.81082 -72.0064 -30.4976 -71.887 -2.89059 21.8812 -32.0777 22.2601 2.26833 TIMING: 39076500 CPU: 3715.31, 0.00971801/step Wall: 3715.31, 0.00971801/step, 29.4874 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39076500 1941.5266 10435.7291 6903.2123 86.6008 -81681.2106 741.0840 0.0000 0.0000 24330.5603 -37242.4975 309.1959 -61573.0578 -37080.8227 309.4602 -80.6037 -69.7201 350462.1300 -0.6924 -1.1444 PRESSURE: 39077000 53.717 59.1453 99.5383 59.1453 55.468 4.55744 99.5383 4.55744 13.6735 GPRESSURE: 39077000 103.941 26.7932 -10.6845 2.35982 37.1444 84.7092 160.884 -71.4779 -17.7983 PRESSAVG: 39077000 30.58 -28.5411 35.7607 -28.5411 -44.0308 -18.1303 35.7607 -18.1303 29.6741 GPRESSAVG: 39077000 29.3145 -27.9851 35.9274 -27.4395 -43.2833 -16.09 35.6114 -19.8329 31.8828 TIMING: 39077000 CPU: 3720.21, 0.00981044/step Wall: 3720.21, 0.00981044/step, 29.7665 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39077000 1960.5285 10476.9066 6905.9662 95.4773 -81567.8707 836.0451 0.0000 0.0000 24395.1493 -36897.7977 310.0167 -61292.9470 -36720.8768 310.1625 40.9528 41.0959 351493.6601 5.4077 5.9713 PRESSURE: 39077500 342.659 202.145 -229.095 202.145 286.819 1.9827 -229.095 1.9827 -188.706 GPRESSURE: 39077500 301.022 120.67 -202.255 213.29 422.27 -4.84962 -237.388 190.092 -206.466 PRESSAVG: 39077500 26.6118 -9.71555 -2.25085 -9.71555 3.12191 19.4742 -2.25085 19.4742 6.54724 GPRESSAVG: 39077500 26.4742 -10.0319 -1.53132 -8.67079 4.29387 18.0607 -1.62294 20.1716 6.09865 TIMING: 39077500 CPU: 3725.1, 0.00977161/step Wall: 3725.1, 0.00977161/step, 29.6473 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39077500 1919.0206 10384.1245 6893.3512 92.0010 -81368.9002 586.4173 0.0000 0.0000 24627.6932 -36866.2924 312.9719 -61493.9856 -36689.5618 311.5343 146.9240 172.2750 349667.5868 12.0936 12.2889 LDB: ============= START OF LOAD BALANCING ============== 3729.25 LDB: ============== END OF LOAD BALANCING =============== 3729.25 LDB: =============== DONE WITH MIGRATION ================ 3729.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3729.65 LDB: Largest compute 2547 load 0.044907 is 13.5% of average load 0.331753 LDB: Average compute 0.012539 is 3.8% of average load 0.331753 LDB: TIME 3729.65 LOAD: AVG 0.331753 MAX 0.359362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3729.65 LOAD: AVG 0.331753 MAX 0.359362 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3729.66 LOAD: AVG 0.331753 MAX 0.350618 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3729.66 LDB: =============== DONE WITH MIGRATION ================ 3729.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 39078000 18.9983 75.016 -355.707 75.016 -38.5329 -321.8 -355.707 -321.8 150.505 GPRESSURE: 39078000 10.0898 -40.9936 -419.673 179.586 36.0032 -406.182 -154.054 -262.477 80.4942 PRESSAVG: 39078000 -38.1558 -25.2972 25.1662 -25.2972 -14.4671 63.6944 25.1662 63.6944 5.8312 GPRESSAVG: 39078000 -37.7336 -26.5741 25.4361 -26.1536 -16.1673 65.9183 24.6102 63.3147 5.82319 TIMING: 39078000 CPU: 3730.03, 0.00985821/step Wall: 3730.03, 0.00985821/step, 29.9087 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39078000 1915.6086 10515.0219 6858.3691 93.9644 -81713.4974 642.6770 0.0000 0.0000 24545.8947 -37141.9616 311.9324 -61687.8563 -36967.7951 310.7088 43.6569 42.1958 350724.0447 -15.5972 -16.0259 PRESSURE: 39078500 313.344 64.1148 -79.338 64.1148 274.606 140.208 -79.338 140.208 -86.7019 GPRESSURE: 39078500 385.179 280.327 -85.5758 11.4082 258.758 181.399 -51.9251 180.144 -37.9654 PRESSAVG: 39078500 -4.23109 10.7029 -10.0538 10.7029 11.7938 -7.04308 -10.0538 -7.04308 -25.9987 GPRESSAVG: 39078500 -3.48738 12.021 -9.43153 11.1733 12.8707 -6.99044 -8.61861 -8.11303 -25.2299 TIMING: 39078500 CPU: 3734.9, 0.00974093/step Wall: 3734.9, 0.00974093/step, 29.5516 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39078500 1865.3880 10527.0431 6885.9787 98.6552 -81509.8131 730.2086 0.0000 0.0000 24231.1612 -37171.3783 307.9327 -61402.5395 -37002.0657 309.3661 167.0825 201.9905 349559.2076 -6.1453 -5.2822 PRESSURE: 39079000 283.38 14.5808 -51.5791 14.5808 -231.486 151.049 -51.5791 151.049 5.25463 GPRESSURE: 39079000 271.298 54.7092 59.39 157.483 -139.03 247.675 -92.2177 185.246 -9.99557 PRESSAVG: 39079000 38.3844 -1.29205 -7.79943 -1.29205 -43.6024 -18.1924 -7.79943 -18.1924 -22.0568 GPRESSAVG: 39079000 38.28 -3.47811 -7.20451 0.136293 -43.615 -19.2033 -9.10926 -19.7419 -22.7925 TIMING: 39079000 CPU: 3739.8, 0.00980054/step Wall: 3739.8, 0.00980054/step, 29.731 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39079000 1915.4122 10591.1061 6858.9836 98.7569 -81590.6739 669.4638 0.0000 0.0000 24215.2289 -37241.7224 307.7303 -61456.9513 -37067.0393 309.2275 19.0496 40.7576 349069.5476 -9.0916 -9.3759 LDB: ============= START OF LOAD BALANCING ============== 3744.92 LDB: ============== END OF LOAD BALANCING =============== 3744.92 LDB: =============== DONE WITH MIGRATION ================ 3744.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3745.31 LDB: Largest compute 2528 load 0.043687 is 13.2% of average load 0.330520 LDB: Average compute 0.012477 is 3.8% of average load 0.330520 LDB: TIME 3745.32 LOAD: AVG 0.33052 MAX 0.359068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3745.32 LOAD: AVG 0.33052 MAX 0.359068 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3745.32 LOAD: AVG 0.33052 MAX 0.349806 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3745.32 LDB: =============== DONE WITH MIGRATION ================ 3745.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39079500 -48.5837 -309.26 -347.643 -309.26 259.866 -130.686 -347.643 -130.686 349.339 GPRESSURE: 39079500 39.3898 -256.681 -327.333 -255.319 280.608 -50.2163 -383.641 -117.774 299.693 PRESSAVG: 39079500 56.8435 -36.5939 -33.6135 -36.5939 -60.2251 4.35332 -33.6135 4.35332 -28.5376 GPRESSAVG: 39079500 56.5505 -33.4874 -33.8205 -37.2342 -59.4356 5.09909 -34.6215 3.96363 -29.1487 TIMING: 39079500 CPU: 3744.7, 0.00979473/step Wall: 3744.7, 0.00979473/step, 29.712 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39079500 1897.5280 10398.8232 6852.9288 79.9236 -81585.4182 645.2891 0.0000 0.0000 24167.9673 -37542.9582 307.1297 -61710.9255 -37377.9726 308.7818 186.8739 206.5637 348925.9810 -10.6397 -10.6779 PRESSURE: 39080000 73.9477 -236.346 93.4914 -236.346 301.654 -122.16 93.4914 -122.16 -511.064 GPRESSURE: 39080000 105.362 -175.129 147.683 -174.838 276.767 -111.872 23.9213 -153.191 -434.154 PRESSAVG: 39080000 39.0419 -15.3593 11.8129 -15.3593 -35.3334 -36.0421 11.8129 -36.0421 -21.5437 GPRESSAVG: 39080000 39.8045 -13.2825 9.78151 -16.0194 -34.9163 -35.6555 13.8032 -35.1669 -20.6843 TIMING: 39080000 CPU: 3749.59, 0.00978374/step Wall: 3749.59, 0.00978374/step, 29.6774 hours remaining, 3794.250000 MB of memory 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 1916.0407 10535.1518 6871.9700 93.9276 -81235.3211 493.9073 0.0000 0.0000 24157.0574 -37167.2664 306.9910 -61324.3237 -36991.8375 309.1447 -45.1544 -17.3418 349823.3360 -5.9450 -5.2654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39080000 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: 39080500 90.9563 -32.5095 -85.1807 -32.5095 -182.765 -113.116 -85.1807 -113.116 383.353 GPRESSURE: 39080500 264.295 197.692 -102.832 -22.4753 -298.454 -35.5666 17.6188 67.4518 402.259 PRESSAVG: 39080500 33.1866 -40.5033 37.0691 -40.5033 -25.3092 -32.164 37.0691 -32.164 -1.90224 GPRESSAVG: 39080500 33.0203 -43.0841 39.3938 -39.6902 -25.3124 -32.4477 36.4278 -31.3286 -1.99215 TIMING: 39080500 CPU: 3754.59, 0.00999758/step Wall: 3754.59, 0.00999758/step, 30.3246 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39080500 1926.6426 10355.1759 6880.9685 87.3582 -81730.8914 662.8862 0.0000 0.0000 24440.0291 -37377.8309 310.5871 -61817.8600 -37192.9871 308.9755 97.1816 122.6998 349680.2143 1.9917 1.9053 LDB: ============= START OF LOAD BALANCING ============== 3760.69 LDB: ============== END OF LOAD BALANCING =============== 3760.69 LDB: =============== DONE WITH MIGRATION ================ 3760.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3761.08 LDB: Largest compute 2465 load 0.043501 is 13.1% of average load 0.331082 LDB: Average compute 0.012488 is 3.8% of average load 0.331082 LDB: TIME 3761.09 LOAD: AVG 0.331082 MAX 0.360028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3761.09 LOAD: AVG 0.331082 MAX 0.360028 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3761.09 LOAD: AVG 0.331082 MAX 0.350274 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3761.09 LDB: =============== DONE WITH MIGRATION ================ 3761.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39081000 813.938 -118.607 -143.334 -118.607 342.188 230.76 -143.334 230.76 -131.052 GPRESSURE: 39081000 777.142 48.638 -69.4985 -12.2929 207.032 153.353 -138.809 193.697 75.7452 PRESSAVG: 39081000 -2.25508 6.93304 11.581 6.93304 42.0457 32.1484 11.581 32.1484 -31.0153 GPRESSAVG: 39081000 -2.44188 7.75257 11.7442 6.8389 38.8153 30.8247 11.2896 32.3837 -30.4083 TIMING: 39081000 CPU: 3759.5, 0.00982494/step Wall: 3759.5, 0.00982494/step, 29.7996 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39081000 1872.7424 10557.3046 6852.9539 90.7371 -81769.1576 746.2776 0.0000 0.0000 24592.9281 -37056.2140 312.5301 -61649.1421 -36878.2672 309.9436 341.6915 353.3066 348619.7785 2.9251 1.9884 PRESSURE: 39081500 -194.959 96.5338 -411.232 96.5338 -858.973 -61.926 -411.232 -61.926 -67.3858 GPRESSURE: 39081500 -161.504 150.284 -334.217 253.501 -813.488 -59.8374 -420.922 15.296 -76.9472 PRESSAVG: 39081500 9.27592 10.1288 -19.8565 10.1288 -19.6324 -5.61821 -19.8565 -5.61821 -0.646685 GPRESSAVG: 39081500 8.52218 9.74556 -19.473 7.9062 -17.7558 -5.05032 -20.123 -5.36624 -4.15776 TIMING: 39081500 CPU: 3764.43, 0.00986985/step Wall: 3764.43, 0.00986985/step, 29.9344 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39081500 1906.1273 10343.4278 6861.7369 96.6383 -81341.9837 480.9721 0.0000 0.0000 24516.5349 -37136.5465 311.5593 -61653.0814 -36950.3529 311.2625 -373.7727 -350.6462 350695.2221 -3.6677 -4.4638 PRESSURE: 39082000 -139.351 180.204 -573.85 180.204 61.1259 -301.755 -573.85 -301.755 -459.317 GPRESSURE: 39082000 -195.471 240.451 -391 186.503 106.308 -286.359 -443.354 -361.118 -397.897 PRESSAVG: 39082000 49.3414 30.6667 -28.4138 30.6667 -14.0217 -50.6678 -28.4138 -50.6678 -2.00247 GPRESSAVG: 39082000 48.8181 30.422 -25.9004 32.811 -13.0707 -52.1978 -27.7486 -51.3625 -1.51973 TIMING: 39082000 CPU: 3769.35, 0.00982956/step Wall: 3769.35, 0.00982956/step, 29.8109 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39082000 1928.5070 10471.5192 6830.3943 100.9569 -81531.6042 550.5192 0.0000 0.0000 24496.9024 -37152.8051 311.3098 -61649.7075 -36972.3110 310.2364 -179.1809 -162.3529 349067.6940 11.1057 11.4092 PRESSURE: 39082500 354.099 59.4026 -109.792 59.4026 -15.4325 -165.824 -109.792 -165.824 -113.338 GPRESSURE: 39082500 293.613 -17.925 -43.9285 104.898 85.1565 -238.879 -245.015 44.7565 -75.7149 PRESSAVG: 39082500 1.77929 -18.3755 -57.5334 -18.3755 9.85483 -12.1865 -57.5334 -12.1865 34.479 GPRESSAVG: 39082500 2.837 -18.2537 -57.1277 -21.2335 8.94321 -14.1813 -56.5289 -10.9297 34.6485 TIMING: 39082500 CPU: 3774.23, 0.00976058/step Wall: 3774.23, 0.00976058/step, 29.6003 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39082500 1919.9543 10252.9156 6890.7532 79.9642 -81409.8131 631.3049 0.0000 0.0000 24354.0960 -37280.8249 309.4950 -61634.9209 -37105.7495 310.0889 75.1095 101.0182 349537.5146 15.3710 15.4762 LDB: ============= START OF LOAD BALANCING ============== 3776.42 LDB: ============== END OF LOAD BALANCING =============== 3776.42 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3776.42 LDB: ============= START OF LOAD BALANCING ============== 3776.81 LDB: Largest compute 2465 load 0.042528 is 12.9% of average load 0.330134 LDB: Average compute 0.012442 is 3.8% of average load 0.330134 LDB: TIME 3776.81 LOAD: AVG 0.330134 MAX 0.359023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3776.82 LOAD: AVG 0.330134 MAX 0.359023 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3776.82 LOAD: AVG 0.330134 MAX 0.349153 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3776.82 LDB: =============== DONE WITH MIGRATION ================ 3776.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39083000 -34.6725 19.3843 369.595 19.3843 224.699 -14.5536 369.595 -14.5536 302.665 GPRESSURE: 39083000 14.8 163.804 310.372 170.473 249.048 -90.4093 322.663 -53.7015 228.8 PRESSAVG: 39083000 -17.306 -46.1207 -31.3989 -46.1207 -0.030352 5.94986 -31.3989 5.94986 6.29801 GPRESSAVG: 39083000 -17.1984 -44.6309 -31.8109 -45.4128 -0.474063 5.9035 -33.2029 3.69822 5.84507 TIMING: 39083000 CPU: 3779.13, 0.00980841/step Wall: 3779.13, 0.00980841/step, 29.744 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39083000 1867.7555 10440.6819 6872.2438 88.1823 -81706.2760 698.2128 0.0000 0.0000 24306.3320 -37432.8679 308.8880 -61739.1999 -37251.7704 308.5811 164.2304 164.2162 349181.4119 -3.6795 -3.9425 PRESSURE: 39083500 -261.621 -247.022 -192.074 -247.022 -256.533 -57.4094 -192.074 -57.4094 8.67906 GPRESSURE: 39083500 -307.296 -118.767 -73.7992 -231.237 -50.3345 -152.241 -90.1277 -4.41416 -91.4747 PRESSAVG: 39083500 -24.4103 -113.368 -39.0093 -113.368 19.9673 -14.1488 -39.0093 -14.1488 -14.5161 GPRESSAVG: 39083500 -25.1759 -113.284 -38.991 -111.836 18.7745 -14.0106 -38.647 -14.3466 -12.0465 TIMING: 39083500 CPU: 3784.04, 0.00981979/step Wall: 3784.04, 0.00981979/step, 29.7772 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39083500 1919.8456 10343.1073 6881.5350 93.0685 -81613.1408 724.8006 0.0000 0.0000 24403.8317 -37246.9520 310.1271 -61650.7838 -37069.0338 309.7194 -169.8249 -149.7016 349534.1661 -6.3197 -6.1493 PRESSURE: 39084000 635.102 -7.35194 -165.976 -7.35194 -284.271 -107.029 -165.976 -107.029 -127.893 GPRESSURE: 39084000 576.039 -76.396 27.1556 27.9192 -209.93 -133.378 -129.917 -59.3365 -94.1749 PRESSAVG: 39084000 22.7439 -58.6647 -55.3738 -58.6647 -38.4548 -37.5709 -55.3738 -37.5709 -20.6635 GPRESSAVG: 39084000 21.7694 -60.6293 -55.1295 -56.8608 -36.9711 -37.9387 -58.9444 -38.5226 -20.541 TIMING: 39084000 CPU: 3788.96, 0.00984077/step Wall: 3788.96, 0.00984077/step, 29.8394 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39084000 1914.4609 10548.4304 6921.4049 91.3767 -81982.5086 825.0064 0.0000 0.0000 24471.3231 -37210.5062 310.9848 -61681.8293 -37034.4847 309.6706 74.3124 90.6447 350031.9753 -12.1248 -11.9142 LDB: ============= START OF LOAD BALANCING ============== 3792.14 LDB: ============== END OF LOAD BALANCING =============== 3792.14 LDB: =============== DONE WITH MIGRATION ================ 3792.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3792.53 LDB: Largest compute 100 load 0.043709 is 13.3% of average load 0.328974 LDB: Average compute 0.012450 is 3.8% of average load 0.328974 LDB: TIME 3792.54 LOAD: AVG 0.328974 MAX 0.354689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3792.54 LOAD: AVG 0.328974 MAX 0.354689 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3792.54 LOAD: AVG 0.328974 MAX 0.347964 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3792.54 LDB: =============== DONE WITH MIGRATION ================ 3792.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39084500 259.586 50.1799 146.534 50.1799 421.277 -108.941 146.534 -108.941 66.5765 GPRESSURE: 39084500 300.765 31.7724 -21.2422 -47.3047 411.283 -136.679 165.104 -62.9186 86.4388 PRESSAVG: 39084500 -34.9443 -56.9145 -52.0905 -56.9145 68.1928 -8.87504 -52.0905 -8.87504 31.2508 GPRESSAVG: 39084500 -34.4 -56.0235 -53.4003 -57.8088 69.4309 -12.7116 -51.5256 -8.88138 32.9645 TIMING: 39084500 CPU: 3793.88, 0.00984008/step Wall: 3793.88, 0.00984008/step, 29.836 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39084500 1858.1408 10559.3610 6897.3199 87.7648 -81283.0577 360.0393 0.0000 0.0000 24222.2325 -37298.1994 307.8193 -61520.4319 -37126.5567 310.1444 249.1463 266.1624 349986.7958 21.4998 22.6651 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 233.205 137.475 -147.77 137.475 -274.851 -184.473 -147.77 -184.473 59.2759 GPRESSURE: 39085000 247.414 114.788 -53.4888 128.131 -234.41 -195.603 -101.292 -99.6373 83.6394 PRESSAVG: 39085000 -26.4107 69.1545 -27.0747 69.1545 -9.64341 -46.2787 -27.0747 -46.2787 -12.0278 GPRESSAVG: 39085000 -25.738 69.2978 -25.8197 69.4604 -8.91392 -45.931 -26.6209 -47.8723 -12.274 TIMING: 39085000 CPU: 3798.9, 0.0100407/step Wall: 3798.9, 0.0100407/step, 30.4429 hours remaining, 3794.250000 MB of memory 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 1894.4666 10390.6949 6922.8324 92.4652 -81707.2304 703.5943 0.0000 0.0000 24138.2965 -37564.8805 306.7526 -61703.1770 -37381.4023 309.4027 5.8765 32.2145 350743.1347 -16.0273 -15.6420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39085000 PRESSURE: 39085500 -308.468 251.735 82.4744 251.735 402.075 -27.8766 82.4744 -27.8766 -173.669 GPRESSURE: 39085500 -309.997 253.874 -106.846 190.391 297.939 -34.9123 46.6991 -166.836 -110.716 PRESSAVG: 39085500 -32.0895 0.549443 7.76798 0.549443 23.0038 -55.0454 7.76798 -55.0454 -1.3437 GPRESSAVG: 39085500 -31.0615 -0.103002 8.20208 -0.246833 22.5438 -55.7613 6.90982 -55.0507 -1.14292 TIMING: 39085500 CPU: 3803.8, 0.00979886/step Wall: 3803.8, 0.00979886/step, 29.7082 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39085500 1949.4451 10458.0537 6898.6999 91.7088 -81433.2522 490.3854 0.0000 0.0000 24198.8911 -37346.0681 307.5227 -61544.9592 -37169.8812 308.7510 -26.6874 -40.9245 349315.6083 -3.4765 -3.2202 LDB: ============= START OF LOAD BALANCING ============== 3807.97 LDB: ============== END OF LOAD BALANCING =============== 3807.97 LDB: =============== DONE WITH MIGRATION ================ 3807.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3808.36 LDB: Largest compute 2465 load 0.042463 is 12.9% of average load 0.329124 LDB: Average compute 0.012481 is 3.8% of average load 0.329124 LDB: TIME 3808.36 LOAD: AVG 0.329124 MAX 0.353351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3808.37 LOAD: AVG 0.329124 MAX 0.353351 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3808.37 LOAD: AVG 0.329124 MAX 0.348593 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3808.37 LDB: =============== DONE WITH MIGRATION ================ 3808.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39086000 55.592 -443.27 354.798 -443.27 381.842 148.176 354.798 148.176 462.697 GPRESSURE: 39086000 125.841 -368.461 233.564 -383.721 353.752 91.1707 521.384 29.0772 425.561 PRESSAVG: 39086000 -32.1201 -7.34734 32.8353 -7.34734 -16.3034 55.4794 32.8353 55.4794 8.10351 GPRESSAVG: 39086000 -32.2848 -5.57864 33.1759 -6.90975 -15.6144 54.4731 35.5717 58.4395 7.77418 TIMING: 39086000 CPU: 3808.73, 0.00985563/step Wall: 3808.73, 0.00985563/step, 29.879 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39086000 1923.0936 10381.0610 6895.9998 84.7450 -81586.5029 622.6153 0.0000 0.0000 24334.8459 -37344.1423 309.2504 -61678.9882 -37160.9642 309.8227 300.0435 301.7179 350179.3635 -13.4400 -13.3750 PRESSURE: 39086500 -69.6826 -121.968 0.578667 -121.968 -64.7176 3.56903 0.578667 3.56903 -356.174 GPRESSURE: 39086500 -149.739 134.134 180.622 -272.584 0.848013 -4.10535 156.957 124.953 -234.832 PRESSAVG: 39086500 37.8342 -13.104 -9.93952 -13.104 1.52277 5.1723 -9.93952 5.1723 7.53291 GPRESSAVG: 39086500 37.2367 -14.0215 -8.70118 -11.935 1.20814 5.1182 -10.4102 7.40498 6.47955 TIMING: 39086500 CPU: 3813.65, 0.00982882/step Wall: 3813.65, 0.00982881/step, 29.7963 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39086500 1858.9742 10507.9163 6848.5821 82.0463 -81473.3157 554.6414 0.0000 0.0000 24380.5058 -37240.6497 309.8306 -61621.1555 -37048.7111 309.9881 -163.5247 -127.9075 350385.4210 15.6300 14.9748 PRESSURE: 39087000 263.541 222.087 -573.981 222.087 317.31 -8.23743 -573.981 -8.23743 295.344 GPRESSURE: 39087000 327.223 205.396 -436.082 182.253 295.825 22.9348 -413.38 71.3708 314.497 PRESSAVG: 39087000 28.5828 -17.9308 -38.4536 -17.9308 61.4685 45.6946 -38.4536 45.6946 -11.4797 GPRESSAVG: 39087000 31.035 -18.1019 -39.1417 -17.3477 61.7517 45.9609 -37.6829 46.703 -11.6629 TIMING: 39087000 CPU: 3818.58, 0.00987637/step Wall: 3818.58, 0.00987637/step, 29.9391 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39087000 1931.2045 10368.5049 6843.5153 102.2654 -81157.8082 531.9103 0.0000 0.0000 24246.9840 -37133.4238 308.1338 -61380.4078 -36968.3019 309.8069 292.0649 312.5150 349994.0059 26.1906 27.0412 LDB: ============= START OF LOAD BALANCING ============== 3823.76 LDB: ============== END OF LOAD BALANCING =============== 3823.76 LDB: =============== DONE WITH MIGRATION ================ 3823.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3824.16 LDB: Largest compute 107 load 0.043666 is 13.3% of average load 0.329461 LDB: Average compute 0.012467 is 3.8% of average load 0.329461 LDB: TIME 3824.16 LOAD: AVG 0.329461 MAX 0.357646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3824.16 LOAD: AVG 0.329461 MAX 0.357646 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3824.16 LOAD: AVG 0.329461 MAX 0.348644 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3824.17 LDB: =============== DONE WITH MIGRATION ================ 3824.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 39087500 -183.019 -106.853 17.001 -106.853 -428.025 -205.363 17.001 -205.363 -105.915 GPRESSURE: 39087500 -211.542 -191.013 -75.0121 54.2948 -375.844 -314.081 -196.401 -56.4243 -69.8576 PRESSAVG: 39087500 14.1518 -29.8408 -48.131 -29.8408 -45.6802 -44.1337 -48.131 -44.1337 8.18299 GPRESSAVG: 39087500 16.0292 -29.9525 -48.6957 -30.4262 -45.5699 -45.5063 -47.8797 -43.4356 7.33397 TIMING: 39087500 CPU: 3823.55, 0.0099402/step Wall: 3823.55, 0.0099402/step, 30.1312 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39087500 1888.9260 10386.2956 6850.6304 82.5437 -81438.5635 453.1091 0.0000 0.0000 24458.4062 -37318.6525 310.8206 -61777.0587 -37137.4000 309.2219 -238.9864 -219.0810 349175.1701 -7.7818 -7.4023 PRESSURE: 39088000 45.3326 202.321 -243.882 202.321 -94.9151 -99.5033 -243.882 -99.5033 -264.389 GPRESSURE: 39088000 -24.2418 79.7968 -134.786 110.034 -26.6128 -69.4145 -384.077 -163.379 -194.396 PRESSAVG: 39088000 14.3024 5.69758 -32.5688 5.69758 -25.7887 -18.3309 -32.5688 -18.3309 -31.9662 GPRESSAVG: 39088000 14.4371 6.52202 -31.497 6.44003 -25.0502 -16.5944 -35.4738 -19.7628 -33.4711 TIMING: 39088000 CPU: 3828.47, 0.00982598/step Wall: 3828.47, 0.00982598/step, 29.7836 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39088000 1916.7933 10473.5031 6907.8339 97.3498 -81752.2685 793.6291 0.0000 0.0000 24471.7748 -37091.3846 310.9905 -61563.1594 -36910.9701 309.9938 -104.6570 -81.7503 349039.9794 -14.4842 -14.6947 PRESSURE: 39088500 -66.4095 327.338 125.544 327.338 -282.345 32.9541 125.544 32.9541 26.0519 GPRESSURE: 39088500 -70.8962 269.28 136.503 245.808 -151.899 56.7803 151.53 -113.687 -21.6854 PRESSAVG: 39088500 59.166 -14.1571 -25.6591 -14.1571 -37.5304 -4.92132 -25.6591 -4.92133 -17.2155 GPRESSAVG: 39088500 56.408 -14.6547 -26.3258 -14.9584 -37.5463 -3.8078 -25.9672 -5.053 -15.0986 TIMING: 39088500 CPU: 3833.35, 0.00975795/step Wall: 3833.35, 0.00975795/step, 29.5761 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39088500 1919.9452 10432.3340 6900.2351 97.8537 -81356.9109 453.2556 0.0000 0.0000 24372.2888 -37180.9984 309.7262 -61553.2873 -36999.5863 310.1122 -107.5675 -81.4935 349914.9611 1.4734 1.2544 LDB: ============= START OF LOAD BALANCING ============== 3839.46 LDB: ============== END OF LOAD BALANCING =============== 3839.46 LDB: =============== DONE WITH MIGRATION ================ 3839.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3839.85 LDB: Largest compute 100 load 0.041369 is 12.5% of average load 0.331644 LDB: Average compute 0.012531 is 3.8% of average load 0.331644 LDB: TIME 3839.86 LOAD: AVG 0.331644 MAX 0.364012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3839.86 LOAD: AVG 0.331644 MAX 0.364012 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3839.86 LOAD: AVG 0.331644 MAX 0.350995 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3839.86 LDB: =============== DONE WITH MIGRATION ================ 3839.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 39089000 -643.423 -301.029 85.9965 -301.029 -405.947 -16.8994 85.9965 -16.8994 80.84 GPRESSURE: 39089000 -602.981 -323.942 133.96 -400.55 -484.639 -57.2588 5.75072 -98.223 207.345 PRESSAVG: 39089000 7.96411 11.8651 -29.9488 11.8651 53.9308 -29.3962 -29.9488 -29.3962 -25.5625 GPRESSAVG: 39089000 7.96351 11.2075 -28.1324 11.5489 52.5973 -29.701 -29.4474 -30.9824 -25.9605 TIMING: 39089000 CPU: 3838.26, 0.00983503/step Wall: 3838.26, 0.00983503/step, 29.8083 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39089000 1927.4138 10324.5357 6918.2705 92.3942 -81623.0876 630.3177 0.0000 0.0000 24439.3429 -37290.8128 310.5784 -61730.1557 -37105.7993 309.9109 -322.8434 -293.4253 349409.2509 12.1108 11.5334 PRESSURE: 39089500 367.426 142.681 -314.51 142.681 -63.9886 25.7006 -314.51 25.7006 372.455 GPRESSURE: 39089500 405.572 146.88 -299.232 258.209 25.4822 258.176 -250.909 -27.1166 261.187 PRESSAVG: 39089500 -59.8701 16.1563 -32.106 16.1563 36.5535 -12.0807 -32.106 -12.0807 -19.7943 GPRESSAVG: 39089500 -60.4953 15.8065 -33.1252 18.3935 36.2869 -10.2772 -30.6719 -12.1368 -19.1313 TIMING: 39089500 CPU: 3843.18, 0.00984202/step Wall: 3843.18, 0.00984202/step, 29.8282 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39089500 1850.3390 10587.7644 6905.4914 98.2949 -81235.2439 379.5611 0.0000 0.0000 24452.8890 -36960.9041 310.7505 -61413.7931 -36785.2804 310.6224 225.2972 230.7470 350891.0649 -14.3703 -14.4466 PRESSURE: 39090000 -19.0505 332.068 44.0032 332.068 -347.708 -75.9707 44.0032 -75.9707 18.2972 GPRESSURE: 39090000 22.1523 352.829 -32.9127 255.643 -313.638 -262.152 20.3226 -48.8649 30.5895 PRESSAVG: 39090000 -14.4187 43.9507 21.0795 43.9507 27.7462 -25.4909 21.0795 -25.4909 7.05238 GPRESSAVG: 39090000 -13.7485 43.141 22.7071 42.315 27.4191 -25.9081 20.9565 -25.9479 5.97979 TIMING: 39090000 CPU: 3848.1, 0.00983078/step Wall: 3848.1, 0.00983078/step, 29.7927 hours remaining, 3794.250000 MB of memory 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 1830.4786 10505.0789 6891.6114 85.8816 -81541.5568 550.9215 0.0000 0.0000 24366.6437 -37310.9412 309.6545 -61677.5849 -37137.6095 310.0224 -116.1536 -86.9652 351084.1969 6.7933 6.5501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39090000 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: 39090500 191.157 -310.186 64.3025 -310.186 -59.8712 24.3736 64.3025 24.3736 159.351 GPRESSURE: 39090500 158.969 -320.764 106.179 -132.051 92.5954 -40.1605 20.7521 220.719 88.1529 PRESSAVG: 39090500 -23.6184 -9.15282 -54.231 -9.15282 34.4969 -44.293 -54.231 -44.293 2.95523 GPRESSAVG: 39090500 -24.7558 -9.25966 -54.5463 -10.121 35.7073 -42.7951 -54.907 -44.6144 2.40178 TIMING: 39090500 CPU: 3853.05, 0.00989481/step Wall: 3853.05, 0.00989481/step, 29.9854 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39090500 1895.5215 10292.6694 6970.5734 95.0936 -81507.0530 549.5509 0.0000 0.0000 24079.0876 -37624.5565 306.0002 -61703.6441 -37455.7329 308.1372 96.8789 113.2390 348859.9233 4.6113 4.4511 LDB: ============= START OF LOAD BALANCING ============== 3855.24 LDB: ============== END OF LOAD BALANCING =============== 3855.24 LDB: =============== DONE WITH MIGRATION ================ 3855.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3855.63 LDB: Largest compute 95 load 0.043777 is 13.3% of average load 0.329620 LDB: Average compute 0.012480 is 3.8% of average load 0.329620 LDB: TIME 3855.64 LOAD: AVG 0.32962 MAX 0.36175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3855.64 LOAD: AVG 0.32962 MAX 0.36175 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3855.64 LOAD: AVG 0.32962 MAX 0.348655 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3855.64 LDB: =============== DONE WITH MIGRATION ================ 3855.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 39091000 2.69326 27.3209 51.4824 27.3209 -30.3326 -129.073 51.4824 -129.073 -13.8197 GPRESSURE: 39091000 165.711 -70.1922 76.2594 -55.8797 -140.397 -172.409 10.0172 -138.386 32.624 PRESSAVG: 39091000 -17.8906 -8.43669 -34.1299 -8.43669 13.0677 -14.551 -34.1299 -14.551 18.7012 GPRESSAVG: 39091000 -18.2272 -7.46709 -33.5661 -8.31513 13.2021 -14.3623 -35.6598 -14.1813 18.3464 TIMING: 39091000 CPU: 3857.96, 0.0098335/step Wall: 3857.96, 0.0098335/step, 29.7982 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39091000 1899.2296 10419.4049 6942.1600 98.5418 -81475.5743 538.6743 0.0000 0.0000 24567.5931 -37009.9706 312.2082 -61577.5637 -36829.8492 309.1313 -13.8197 19.3128 349558.6827 4.6261 4.4404 PRESSURE: 39091500 -244.029 -133.116 -301.265 -133.116 73.952 -70.1611 -301.265 -70.1611 -329.964 GPRESSURE: 39091500 -206.136 -120.63 -461.402 -143.803 54.7669 42.983 -261.901 -209.879 -236.82 PRESSAVG: 39091500 -73.8541 -30.6373 30.6301 -30.6373 72.0335 -9.51712 30.6301 -9.51712 5.5299 GPRESSAVG: 39091500 -73.0507 -29.4621 29.5645 -30.6716 72.4616 -8.95704 33.2347 -8.89016 7.60801 TIMING: 39091500 CPU: 3862.88, 0.0098278/step Wall: 3862.88, 0.0098278/step, 29.7796 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39091500 1931.9364 10443.2003 6943.1051 101.3095 -81129.5907 392.7882 0.0000 0.0000 24404.6229 -36912.6284 310.1371 -61317.2513 -36751.2874 310.3415 -166.6801 -129.3966 350641.3299 1.2364 2.3397 PRESSURE: 39092000 137.001 16.1985 -107.175 16.1985 -177.404 -112.671 -107.175 -112.671 -271.729 GPRESSURE: 39092000 204.734 -28.6844 -8.04608 -25.9181 -255.232 -62.8901 -130.763 -247.933 -208.154 PRESSAVG: 39092000 -93.9352 63.688 -26.0319 63.688 39.9778 4.36884 -26.0319 4.36884 8.13821 GPRESSAVG: 39092000 -94.3716 60.2605 -25.3577 62.6632 39.0919 3.91082 -28.9616 5.99373 8.67411 TIMING: 39092000 CPU: 3867.79, 0.00982091/step Wall: 3867.79, 0.00982091/step, 29.7574 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39092000 1860.8314 10399.0068 6965.9876 91.7781 -81129.2060 335.7385 0.0000 0.0000 24607.0151 -36868.8485 312.7091 -61475.8635 -36690.4420 311.2949 -104.0437 -86.2177 349859.4356 -15.2731 -15.5352 LDB: ============= START OF LOAD BALANCING ============== 3870.95 LDB: ============== END OF LOAD BALANCING =============== 3870.95 LDB: =============== DONE WITH MIGRATION ================ 3870.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3871.34 LDB: Largest compute 95 load 0.043081 is 13.0% of average load 0.330198 LDB: Average compute 0.012511 is 3.8% of average load 0.330198 LDB: TIME 3871.35 LOAD: AVG 0.330198 MAX 0.369801 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3871.35 LOAD: AVG 0.330198 MAX 0.369801 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3871.35 LOAD: AVG 0.330198 MAX 0.349303 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3871.35 LDB: =============== DONE WITH MIGRATION ================ 3871.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39092500 -317.929 -216.023 -120.124 -216.023 95.0475 -192.619 -120.124 -192.619 -443.034 GPRESSURE: 39092500 -260.464 -86.4124 -160.543 -224.951 36.8672 -334.016 205.222 -113.83 -449.683 PRESSAVG: 39092500 -42.0506 26.2219 7.07712 26.2219 61.8968 -1.87829 7.07712 -1.87829 17.988 GPRESSAVG: 39092500 -41.0039 27.3576 8.2584 25.8372 63.4709 -3.56149 8.22342 -2.60699 16.0651 TIMING: 39092500 CPU: 3872.69, 0.0097974/step Wall: 3872.69, 0.0097974/step, 29.6848 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39092500 1847.3909 10521.6373 6945.4080 95.4713 -81302.1932 566.9244 0.0000 0.0000 23984.9874 -37340.3739 304.8043 -61325.3613 -37175.3176 310.0433 -221.9721 -224.4267 349648.5211 12.6114 12.8440 PRESSURE: 39093000 141.717 -209.43 -313.646 -209.43 151.716 97.5766 -313.646 97.5766 35.4187 GPRESSURE: 39093000 308.418 -212.958 -159.885 -11.6008 206.914 -41.3547 -312.571 42.2482 -128.367 PRESSAVG: 39093000 33.3714 -12.1461 -5.17506 -12.1461 52.058 -14.8149 -5.17506 -14.8149 9.91406 GPRESSAVG: 39093000 33.6028 -13.5325 -6.62513 -11.122 50.8254 -14.4989 -5.18898 -15.3713 9.58146 TIMING: 39093000 CPU: 3877.57, 0.00975625/step Wall: 3877.57, 0.00975625/step, 29.5587 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39093000 1854.9476 10385.5468 6919.3431 87.1115 -81219.6722 480.0479 0.0000 0.0000 24132.1526 -37360.5227 306.6745 -61492.6753 -37179.4047 308.0685 109.6170 128.9883 351259.9300 31.7812 31.3366 PRESSURE: 39093500 315.418 21.3763 214.489 21.3763 193.328 -4.70563 214.489 -4.70563 -63.9285 GPRESSURE: 39093500 314.687 119.472 -9.96776 82.2938 259.589 45.7412 249.351 -31.0938 -46.4354 PRESSAVG: 39093500 12.4827 75.0973 -46.4137 75.0973 14.0117 -46.1087 -46.4137 -46.1087 -11.0879 GPRESSAVG: 39093500 13.513 78.332 -45.5245 73.4905 15.0639 -46.7417 -46.1065 -46.5018 -11.015 TIMING: 39093500 CPU: 3882.44, 0.00974868/step Wall: 3882.44, 0.00974868/step, 29.5344 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39093500 1920.5786 10396.1811 6892.5984 88.3334 -81811.4006 794.8541 0.0000 0.0000 24284.0105 -37434.8445 308.6044 -61718.8550 -37256.3455 309.7306 148.2724 175.9468 350332.2471 5.1355 5.8539 LDB: ============= START OF LOAD BALANCING ============== 3886.59 LDB: ============== END OF LOAD BALANCING =============== 3886.59 LDB: =============== DONE WITH MIGRATION ================ 3886.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3886.98 LDB: Largest compute 95 load 0.044525 is 13.4% of average load 0.331109 LDB: Average compute 0.012491 is 3.8% of average load 0.331109 LDB: TIME 3886.99 LOAD: AVG 0.331109 MAX 0.357334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3886.99 LOAD: AVG 0.331109 MAX 0.357334 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3886.99 LOAD: AVG 0.331109 MAX 0.35034 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3886.99 LDB: =============== DONE WITH MIGRATION ================ 3886.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39094000 -212.564 3.14038 -80.7933 3.14038 2.08757 -117.281 -80.7933 -117.281 -68.207 GPRESSURE: 39094000 -132.551 18.1626 -55.8238 29.3558 111.673 11.0909 -149.785 -183.059 -234.862 PRESSAVG: 39094000 53.3362 12.5462 1.62913 12.5462 4.77639 5.49506 1.62913 5.49506 6.99774 GPRESSAVG: 39094000 53.4153 11.8804 -0.0214655 11.0664 4.47212 6.10635 0.527703 5.02215 6.06725 TIMING: 39094000 CPU: 3887.32, 0.00975427/step Wall: 3887.32, 0.00975427/step, 29.55 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39094000 1936.4854 10485.4085 6875.1823 93.3916 -81372.5585 578.7732 0.0000 0.0000 24374.8885 -37028.4291 309.7593 -61403.3176 -36848.0251 309.3544 -92.8945 -85.2468 351465.4074 21.7034 21.3182 PRESSURE: 39094500 0.199299 98.2359 -4.44045 98.2359 -191.706 131.003 -4.44045 131.003 -13.5311 GPRESSURE: 39094500 -36.5024 174.144 -11.1493 113.085 -157.214 23.1997 9.68692 367.913 13.2301 PRESSAVG: 39094500 32.6618 25.0162 50.8106 25.0162 -51.4001 23.3926 50.8106 23.3926 16.5246 GPRESSAVG: 39094500 33.9633 25.1162 53.2395 26.6244 -52.1118 22.0337 48.721 24.2933 15.7218 TIMING: 39094500 CPU: 3892.21, 0.0097866/step Wall: 3892.21, 0.0097866/step, 29.6466 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39094500 1924.4405 10466.2720 6895.8051 80.2394 -81401.7950 567.3811 0.0000 0.0000 24337.3560 -37130.3009 309.2823 -61467.6569 -36956.0380 310.9081 -68.3459 -60.1621 351153.6839 -0.7379 -0.8089 PRESSURE: 39095000 71.7836 -120.436 -174.296 -120.436 -703.539 -136.318 -174.296 -136.318 -88.1151 GPRESSURE: 39095000 -69.0949 -86.0951 -304.469 -195.206 -638.543 -283.895 -92.8537 -264.945 8.93035 PRESSAVG: 39095000 -14.6743 29.334 38.6533 29.334 -0.384478 -37.7756 38.6533 -37.7756 -13.6143 GPRESSAVG: 39095000 -14.7176 28.5515 38.9978 28.3189 0.0643255 -36.4121 39.0595 -36.9439 -13.7854 TIMING: 39095000 CPU: 3897.12, 0.00981231/step Wall: 3897.12, 0.00981231/step, 29.7231 hours remaining, 3794.250000 MB of memory 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 1873.5191 10374.3291 6921.0997 98.4750 -81062.7186 508.3146 0.0000 0.0000 24269.8402 -37017.1409 308.4243 -61286.9811 -36840.8542 309.8680 -239.9570 -232.9025 350908.8969 -9.5577 -9.4796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39095000 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 LDB: ============= START OF LOAD BALANCING ============== 3902.28 LDB: ============== END OF LOAD BALANCING =============== 3902.28 LDB: =============== DONE WITH MIGRATION ================ 3902.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3902.67 LDB: Largest compute 95 load 0.040560 is 12.3% of average load 0.329165 LDB: Average compute 0.012462 is 3.8% of average load 0.329165 LDB: TIME 3902.68 LOAD: AVG 0.329165 MAX 0.363762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3902.68 LOAD: AVG 0.329165 MAX 0.363762 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3902.68 LOAD: AVG 0.329165 MAX 0.348473 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3902.69 LDB: =============== DONE WITH MIGRATION ================ 3902.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39095500 -184.913 -89.6538 -315.944 -89.6538 -122.653 -20.1422 -315.944 -20.1422 108.532 GPRESSURE: 39095500 -109.66 -23.398 -295.049 -32.1313 -178.621 -81.2349 -483.745 -32.6129 129.789 PRESSAVG: 39095500 -56.9397 -20.5499 -42.4673 -20.5499 9.93491 -4.08669 -42.4673 -4.08669 -22.0668 GPRESSAVG: 39095500 -56.6573 -19.6567 -42.6648 -20.3224 9.92758 -4.92154 -41.9191 -4.70445 -20.9211 TIMING: 39095500 CPU: 3902.07, 0.00989834/step Wall: 3902.07, 0.00989834/step, 29.9823 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39095500 1952.8089 10380.2059 6967.1324 91.9555 -81064.8533 437.9158 0.0000 0.0000 24257.5497 -36977.2850 308.2681 -61234.8347 -36792.1620 310.2197 -66.3450 -52.8306 350717.9548 -23.0239 -22.5503 PRESSURE: 39096000 76.6546 51.2419 -13.2089 51.2419 -48.0345 444.648 -13.2089 444.648 555.883 GPRESSURE: 39096000 219.242 27.5196 53.0495 -204.26 -117.626 560.899 16.6066 423.837 623.402 PRESSAVG: 39096000 -19.4359 15.9688 2.74635 15.9688 11.3655 49.6738 2.74635 49.6738 -43.1323 GPRESSAVG: 39096000 -18.6675 14.9149 2.36645 14.9313 12.6354 50.293 3.07883 50.4649 -44.3858 TIMING: 39096000 CPU: 3906.93, 0.00972171/step Wall: 3906.93, 0.00972171/step, 29.446 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39096000 1899.2907 10441.4291 6868.1735 93.7706 -81552.5907 658.4580 0.0000 0.0000 24455.6770 -37135.7918 310.7859 -61591.4688 -36969.8661 310.0585 194.8344 241.6724 349675.7544 -17.0676 -16.8060 PRESSURE: 39096500 -139.242 241.4 7.73892 241.4 -63.886 -174.826 7.73892 -174.826 -29.9116 GPRESSURE: 39096500 -37.2451 -20.1651 -12.745 136.038 -345.327 -28.025 -153.396 -302.431 215.615 PRESSAVG: 39096500 19.5275 -21.8926 -12.6016 -21.8926 -57.9581 6.0487 -12.6016 6.0487 27.9223 GPRESSAVG: 39096500 19.6933 -22.7234 -13.4512 -21.6311 -59.2178 5.85372 -11.5281 4.76218 26.9325 TIMING: 39096500 CPU: 3911.79, 0.00973068/step Wall: 3911.79, 0.00973068/step, 29.4718 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39096500 1958.9513 10451.9427 6974.1299 98.3442 -81450.1804 591.4873 0.0000 0.0000 24273.6131 -37101.7120 308.4722 -61375.3251 -36920.0419 309.8065 -77.6799 -55.6523 349322.9676 -3.5027 -4.1973 LDB: ============= START OF LOAD BALANCING ============== 3917.89 LDB: ============== END OF LOAD BALANCING =============== 3917.89 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3917.89 LDB: ============= START OF LOAD BALANCING ============== 3918.28 LDB: Largest compute 2668 load 0.040562 is 12.3% of average load 0.330907 LDB: Average compute 0.012497 is 3.8% of average load 0.330907 LDB: TIME 3918.29 LOAD: AVG 0.330907 MAX 0.353701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3918.29 LOAD: AVG 0.330907 MAX 0.353701 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3918.29 LOAD: AVG 0.330907 MAX 0.349388 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3918.29 LDB: =============== DONE WITH MIGRATION ================ 3918.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 39097000 464.252 -450.544 294.178 -450.544 180.907 -2.6195 294.178 -2.6195 35.406 GPRESSURE: 39097000 392.262 -425.529 316.407 -556.188 276.682 -83.1486 267.08 -143.729 -0.602148 PRESSAVG: 39097000 6.26566 -36.1935 -14.2725 -36.1935 -15.0063 1.73114 -14.2725 1.73114 -0.269115 GPRESSAVG: 39097000 6.95876 -36.4859 -14.3631 -31.4534 -14.7891 0.443502 -14.6138 1.23196 -0.889332 TIMING: 39097000 CPU: 3916.69, 0.00979038/step Wall: 3916.69, 0.00979038/step, 29.6513 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39097000 1885.6871 10372.9204 6971.8878 91.9883 -81620.1079 816.6151 0.0000 0.0000 24169.3963 -37311.6129 307.1478 -61481.0093 -37134.8678 310.0359 226.8552 222.7807 348461.2224 -3.0033 -2.9066 PRESSURE: 39097500 -189.76 -17.5825 -14.5509 -17.5825 -202.8 21.8434 -14.5509 21.8434 -422.992 GPRESSURE: 39097500 -54.4566 -2.54369 -80.7811 -118.959 -303.138 88.2699 -124.469 22.1506 -460.683 PRESSAVG: 39097500 48.6369 -71.1876 -3.23882 -71.1876 -24.0095 -9.56677 -3.23882 -9.56677 5.7665 GPRESSAVG: 39097500 50.339 -70.3624 -2.97612 -71.5003 -24.5478 -9.84452 -3.11851 -9.10449 5.1289 TIMING: 39097500 CPU: 3921.58, 0.00977781/step Wall: 3921.58, 0.0097778/step, 29.6118 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39097500 1834.0902 10603.4483 6896.3002 91.6984 -81210.1573 324.9270 0.0000 0.0000 24296.5143 -37163.1788 308.7633 -61459.6931 -36992.1493 309.5054 -271.8507 -272.7592 350175.6856 10.1313 10.3067 PRESSURE: 39098000 -565.467 166.839 398.077 166.839 -544.69 100.859 398.077 100.859 -649.42 GPRESSURE: 39098000 -512.817 82.5693 428.671 -62.9172 -411.883 102.306 331.189 137.077 -727.805 PRESSAVG: 39098000 -38.475 4.19795 -10.4258 4.19795 33.593 -2.83574 -10.4258 -2.83574 22.4531 GPRESSAVG: 39098000 -39.4247 1.20713 -9.69977 6.38748 31.8773 -4.22674 -10.7458 -2.33413 22.9227 TIMING: 39098000 CPU: 3926.47, 0.00979489/step Wall: 3926.47, 0.00979489/step, 29.6622 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39098000 1962.6431 10540.1732 6856.1636 83.7968 -81107.3336 290.7892 0.0000 0.0000 24574.1159 -36799.6517 312.2911 -61373.7676 -36612.7496 311.3865 -586.5259 -550.8348 350832.9115 5.8570 5.1251 PRESSURE: 39098500 -182.475 -44.1245 -225.155 -44.1245 -711.983 237.978 -225.155 237.978 -99.8997 GPRESSURE: 39098500 -96.2842 -230.589 -213.031 141.164 -657.051 101.911 -68.4791 303.074 -217.917 PRESSAVG: 39098500 -48.218 5.28168 -19.979 5.28168 16.2964 -57.5366 -19.979 -57.5366 -14.0632 GPRESSAVG: 39098500 -47.1881 6.37222 -19.3715 5.48047 15.2138 -55.9075 -18.6264 -57.9794 -13.8031 TIMING: 39098500 CPU: 3931.34, 0.00973373/step Wall: 3931.34, 0.00973373/step, 29.4756 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39098500 1927.1280 10451.7007 6862.1443 91.7739 -81329.2569 595.6569 0.0000 0.0000 24245.5792 -37155.2738 308.1160 -61400.8530 -36977.2885 309.7198 -331.4525 -323.7507 350864.5030 -15.3282 -15.2591 LDB: ============= START OF LOAD BALANCING ============== 3933.53 LDB: ============== END OF LOAD BALANCING =============== 3933.53 LDB: =============== DONE WITH MIGRATION ================ 3933.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3933.93 LDB: Largest compute 100 load 0.040375 is 12.2% of average load 0.330622 LDB: Average compute 0.012434 is 3.8% of average load 0.330622 LDB: TIME 3933.93 LOAD: AVG 0.330622 MAX 0.35817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3933.93 LOAD: AVG 0.330622 MAX 0.35817 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3933.94 LOAD: AVG 0.330622 MAX 0.350294 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3933.94 LDB: =============== DONE WITH MIGRATION ================ 3933.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39099000 284.053 21.073 68.4933 21.073 212.143 -147.266 68.4933 -147.266 -302.581 GPRESSURE: 39099000 446.848 -3.59654 99.9656 37.3674 141.94 -173.342 -6.84786 78.4895 -298.9 PRESSAVG: 39099000 6.00142 -0.903694 24.0798 -0.903694 -8.81699 -47.2906 24.0798 -47.2906 -12.7889 GPRESSAVG: 39099000 7.6482 -1.32944 22.8303 -0.369245 -10.1155 -48.52 24.9737 -46.4388 -14.0846 TIMING: 39099000 CPU: 3936.27, 0.00985059/step Wall: 3936.27, 0.00985059/step, 29.8281 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39099000 1944.7285 10417.1941 6861.2826 87.8855 -81431.6736 498.1851 0.0000 0.0000 24310.9081 -37311.4896 308.9462 -61622.3977 -37132.7279 309.4106 64.5384 96.6290 349911.5613 -5.2015 -5.5173 PRESSURE: 39099500 -149.669 -23.651 -8.48831 -23.651 209.706 -140.501 -8.48831 -140.501 421.964 GPRESSURE: 39099500 -133.389 -42.1007 22.9298 154.486 331.017 -228.543 -67.1283 206.799 320.581 PRESSAVG: 39099500 -27.5409 34.7864 9.02163 34.7864 64.1032 -18.8718 9.02162 -18.8718 -29.7273 GPRESSAVG: 39099500 -29.1813 37.9884 9.71738 32.3425 64.3884 -16.3559 8.34802 -17.8284 -29.0418 TIMING: 39099500 CPU: 3941.15, 0.00977167/step Wall: 3941.15, 0.00977167/step, 29.5878 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39099500 1920.4315 10211.7438 6935.3743 96.1363 -81782.2210 655.5571 0.0000 0.0000 24532.9073 -37430.0706 311.7674 -61962.9780 -37245.8697 309.3822 160.6669 172.7363 350293.5930 2.2784 2.0551 PRESSURE: 39100000 -69.629 25.4204 -87.9405 25.4204 -463.905 185.536 -87.9405 185.536 64.4425 GPRESSURE: 39100000 -49.9235 136.517 -202.922 0.00985113 -441.326 67.8301 53.9924 227.857 116.481 PRESSAVG: 39100000 -26.6615 25.2311 29.3567 25.2311 -22.4675 -9.16653 29.3567 -9.16653 37.7242 GPRESSAVG: 39100000 -28.3445 24.4133 27.8072 24.8158 -22.1889 -8.82478 29.0823 -9.59665 39.326 TIMING: 39100000 CPU: 3946.05, 0.0098057/step Wall: 3946.05, 0.0098057/step, 29.6895 hours remaining, 3794.250000 MB of memory 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 1845.6923 10571.1216 6952.0498 83.6055 -81405.7611 401.4991 0.0000 0.0000 24382.7699 -37169.0228 309.8594 -61551.7928 -36980.6587 308.6750 -156.3640 -124.9229 350175.2924 -3.8016 -3.7358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39100000 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 LDB: ============= START OF LOAD BALANCING ============== 3949.3 LDB: ============== END OF LOAD BALANCING =============== 3949.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3949.3 LDB: ============= START OF LOAD BALANCING ============== 3949.7 LDB: Largest compute 2514 load 0.041383 is 12.5% of average load 0.330143 LDB: Average compute 0.012475 is 3.8% of average load 0.330143 LDB: TIME 3949.7 LOAD: AVG 0.330143 MAX 0.363103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3949.7 LOAD: AVG 0.330143 MAX 0.363103 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3949.7 LOAD: AVG 0.330143 MAX 0.349385 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3949.7 LDB: =============== DONE WITH MIGRATION ================ 3949.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39100500 -83.5931 196.739 -92.4068 196.739 -215.332 -112.788 -92.4068 -112.788 253.582 GPRESSURE: 39100500 -171.285 172.781 -110.012 186.681 -72.5591 80.8301 -116.762 -231.175 219.778 PRESSAVG: 39100500 -23.6271 21.3801 24.938 21.3801 69.7286 40.8975 24.938 40.8975 7.05868 GPRESSAVG: 39100500 -23.1011 19.5224 25.2148 23.9832 71.0722 40.0651 27.6314 41.3342 6.26693 TIMING: 39100500 CPU: 3951.03, 0.00995046/step Wall: 3951.03, 0.00995046/step, 30.1264 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39100500 1946.4896 10415.3751 6926.3260 75.5617 -81429.3993 649.6447 0.0000 0.0000 24375.6603 -37040.3419 309.7691 -61416.0021 -36863.0939 310.1955 -15.1143 -8.0222 351282.5278 17.7201 18.0793 PRESSURE: 39101000 -242.644 55.714 -185.347 55.714 -248.23 177.191 -185.347 177.191 -510.629 GPRESSURE: 39101000 -365.556 150.583 -224.242 86.4627 -98.5955 178.244 -217.665 82.7291 -477.9 PRESSAVG: 39101000 -50.1723 17.2913 -2.90041 17.2913 29.5674 16.2003 -2.90041 16.2003 -12.9406 GPRESSAVG: 39101000 -51.5756 18.5918 -4.9623 17.3694 29.6196 16.1456 -1.89719 17.2805 -14.8548 TIMING: 39101000 CPU: 3955.92, 0.00978871/step Wall: 3955.92, 0.00978871/step, 29.6353 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39101000 1982.2555 10530.7821 6889.5490 90.3712 -81392.9320 484.1345 0.0000 0.0000 24432.1333 -36983.7063 310.4867 -61415.8396 -36803.7952 311.1444 -333.8343 -314.0171 351781.7093 -11.1818 -12.2703 PRESSURE: 39101500 803.432 -240.232 161.559 -240.232 -468.727 46.994 161.559 46.994 -404.968 GPRESSURE: 39101500 692.032 -256.789 190.929 -190.907 -482.636 -97.1092 93.7322 -2.40033 -251.287 PRESSAVG: 39101500 -31.019 26.0567 -3.13644 26.0567 34.7106 26.5688 -3.13644 26.5688 25.0864 GPRESSAVG: 39101500 -31.2449 25.3086 -3.20575 26.7851 34.6552 24.9313 -3.81013 25.5385 23.5728 TIMING: 39101500 CPU: 3960.81, 0.00977838/step Wall: 3960.81, 0.00977838/step, 29.6027 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39101500 1930.7757 10481.1335 6892.4165 94.9206 -81235.4578 520.8135 0.0000 0.0000 24237.9197 -37077.4782 308.0186 -61315.3979 -36900.8804 311.2536 -23.4210 -13.9639 351449.6671 9.5927 8.9944 LDB: ============= START OF LOAD BALANCING ============== 3964.93 LDB: ============== END OF LOAD BALANCING =============== 3964.93 LDB: =============== DONE WITH MIGRATION ================ 3964.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3965.33 LDB: Largest compute 2547 load 0.040948 is 12.3% of average load 0.331724 LDB: Average compute 0.012452 is 3.8% of average load 0.331724 LDB: TIME 3965.33 LOAD: AVG 0.331724 MAX 0.354679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3965.33 LOAD: AVG 0.331724 MAX 0.354679 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3965.33 LOAD: AVG 0.331724 MAX 0.350986 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3965.34 LDB: =============== DONE WITH MIGRATION ================ 3965.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39102000 -453.119 7.23414 318.598 7.23414 -84.8014 212.348 318.598 212.348 30.5527 GPRESSURE: 39102000 -387.473 -40.0462 238.007 123.87 1.63719 66.9374 232.925 454.486 -58.1815 PRESSAVG: 39102000 53.7077 24.6502 0.181507 24.6502 -38.7347 33.8413 0.181507 33.8413 -7.13939 GPRESSAVG: 39102000 52.7464 26.0467 -0.627982 26.3411 -38.7602 35.7808 0.195918 34.1769 -6.71274 TIMING: 39102000 CPU: 3965.67, 0.0097078/step Wall: 3965.67, 0.0097078/step, 29.3877 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39102000 1956.2155 10373.6496 6895.7666 88.7397 -81428.1182 522.9374 0.0000 0.0000 24376.4884 -37214.3211 309.7796 -61590.8095 -37035.6226 310.6675 -169.1226 -148.0058 350110.9484 2.6112 2.4245 PRESSURE: 39102500 -88.5861 -3.97263 202.386 -3.97263 23.8095 -212.042 202.386 -212.042 378.692 GPRESSURE: 39102500 -23.3986 -280.917 -21.144 -291.971 71.1441 -177.073 106.416 -156.106 340.806 PRESSAVG: 39102500 -23.7993 33.4698 -5.59006 33.4698 17.4622 10.8206 -5.59006 10.8206 10.1418 GPRESSAVG: 39102500 -22.7579 33.2251 -5.43123 31.5352 18.0371 11.0497 -4.63841 9.73366 9.66942 TIMING: 39102500 CPU: 3970.53, 0.0097325/step Wall: 3970.53, 0.0097325/step, 29.4611 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39102500 1906.4149 10460.0261 6907.0211 77.8808 -81277.0971 633.0885 0.0000 0.0000 24427.3401 -36865.3255 310.4258 -61292.6656 -36697.8065 310.9981 104.6385 129.5173 351375.2220 1.2682 1.6495 PRESSURE: 39103000 59.5659 1.5906 -247.909 1.5906 60.6813 90.3496 -247.909 90.3496 380.834 GPRESSURE: 39103000 105.025 -67.5628 -233.184 -84.2079 220.066 239.684 -222.967 121.687 223.532 PRESSAVG: 39103000 30.6244 -33.9941 -9.62505 -33.9941 -36.2456 17.9005 -9.62505 17.9005 -25.4894 GPRESSAVG: 39103000 30.8029 -33.7077 -8.51823 -33.0173 -35.4706 18.8989 -8.87195 17.0168 -26.0328 TIMING: 39103000 CPU: 3975.44, 0.00981685/step Wall: 3975.44, 0.00981685/step, 29.7151 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39103000 1888.8271 10379.3768 6861.9969 90.1439 -81223.7930 528.8576 0.0000 0.0000 24604.5543 -36870.0364 312.6779 -61474.5907 -36680.0240 311.1541 167.0271 182.8743 350959.5177 -10.3702 -10.2335 LDB: ============= START OF LOAD BALANCING ============== 3980.62 LDB: ============== END OF LOAD BALANCING =============== 3980.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3980.62 LDB: ============= START OF LOAD BALANCING ============== 3981.02 LDB: Largest compute 2548 load 0.040359 is 12.2% of average load 0.330175 LDB: Average compute 0.012450 is 3.8% of average load 0.330175 LDB: TIME 3981.02 LOAD: AVG 0.330175 MAX 0.360437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3981.03 LOAD: AVG 0.330175 MAX 0.360437 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3981.03 LOAD: AVG 0.330175 MAX 0.349598 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3981.03 LDB: =============== DONE WITH MIGRATION ================ 3981.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39103500 216.511 -81.4173 -127.335 -81.4173 57.1538 98.3227 -127.335 98.3227 -279.896 GPRESSURE: 39103500 306.441 -134.442 -73.4777 -170.979 -55.8114 -9.08961 -36.4253 74.3804 -215.654 PRESSAVG: 39103500 35.09 34.584 29.7094 34.584 -36.4769 77.749 29.7094 77.749 10.7065 GPRESSAVG: 39103500 33.0032 36.5555 29.0317 34.3113 -37.68 77.5897 30.2457 76.5472 12.6776 TIMING: 39103500 CPU: 3980.4, 0.00990889/step Wall: 3980.4, 0.00990889/step, 29.9923 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39103500 1868.4113 10443.4866 6907.3306 92.9637 -81353.0996 550.2472 0.0000 0.0000 24429.0310 -37061.6292 310.4473 -61490.6602 -36881.2186 310.1221 -2.0771 11.6585 350826.3938 3.1065 2.6669 PRESSURE: 39104000 186.01 -48.8079 6.99335 -48.8079 108.943 -275.143 6.99335 -275.143 52.2474 GPRESSURE: 39104000 318.478 45.2134 -29.6559 -45.0952 10.9719 -285.307 -41.064 -217.387 109.212 PRESSAVG: 39104000 55.7942 4.39934 5.49247 4.39934 -4.00199 5.02183 5.49247 5.02183 17.5063 GPRESSAVG: 39104000 55.4739 5.97418 4.33152 3.90585 -4.40063 6.43246 5.7321 5.18472 17.6666 TIMING: 39104000 CPU: 3985.25, 0.00970245/step Wall: 3985.25, 0.00970245/step, 29.3661 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39104000 1891.3103 10362.7715 6891.4320 79.6234 -81406.3934 561.3552 0.0000 0.0000 24497.8314 -37122.0696 311.3216 -61619.9010 -36939.6214 310.0841 115.7334 146.2206 350175.4348 23.0995 22.9133 PRESSURE: 39104500 559.465 145.356 -143.675 145.356 20.2172 322.032 -143.675 322.032 -199.528 GPRESSURE: 39104500 600.872 14.9742 -132.589 227.188 100.505 194.827 -93.8608 329.878 -260.671 PRESSAVG: 39104500 5.22981 71.8094 -8.19533 71.8094 32.1645 12.6945 -8.19533 12.6945 6.11829 GPRESSAVG: 39104500 5.76645 69.2835 -6.64594 73.5041 30.7292 13.28 -8.39648 11.264 6.6969 TIMING: 39104500 CPU: 3990.13, 0.00975668/step Wall: 3990.13, 0.00975668/step, 29.5289 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39104500 1889.9511 10530.3029 6852.3296 79.7411 -81769.8708 785.4153 0.0000 0.0000 24378.4737 -37253.6571 309.8048 -61632.1308 -37084.7851 309.9351 126.7181 146.9021 349716.1563 14.5042 14.3975 LDB: ============= START OF LOAD BALANCING ============== 3996.23 LDB: ============== END OF LOAD BALANCING =============== 3996.23 LDB: =============== DONE WITH MIGRATION ================ 3996.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3996.62 LDB: Largest compute 2465 load 0.042894 is 13.0% of average load 0.331147 LDB: Average compute 0.012511 is 3.8% of average load 0.331147 LDB: TIME 3996.62 LOAD: AVG 0.331147 MAX 0.365815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 3996.62 LOAD: AVG 0.331147 MAX 0.365815 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 3996.63 LOAD: AVG 0.331147 MAX 0.350811 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 3996.63 LDB: =============== DONE WITH MIGRATION ================ 3996.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39105000 156.567 99.0639 -66.7937 99.0639 381.312 67.6432 -66.7937 67.6432 -7.70128 GPRESSURE: 39105000 242.724 10.5543 -65.9301 274.176 417.716 30.2546 -208.182 23.8147 -80.8747 PRESSAVG: 39105000 41.356 29.2292 39.8863 29.2292 -21.8461 6.72336 39.8863 6.72336 -5.81605 GPRESSAVG: 39105000 41.0303 30.9303 40.286 30.3479 -21.1283 5.66374 40.9491 7.00145 -5.87389 TIMING: 39105000 CPU: 3995.03, 0.00981728/step Wall: 3995.03, 0.00981728/step, 29.7109 hours remaining, 3794.250000 MB of memory 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 1912.0735 10396.2673 6920.7102 90.5919 -81550.2196 603.1259 0.0000 0.0000 24440.5635 -37186.8875 310.5939 -61627.4509 -37002.7224 309.7365 176.7258 193.1883 349207.2331 4.5646 4.6760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39105000 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: 39105500 633.789 -247.69 194.839 -247.69 -150.067 -131.26 194.839 -131.26 -229.613 GPRESSURE: 39105500 453.28 -337.572 219.814 -54.3811 39.9404 -138.947 151.328 -51.1312 -176.526 PRESSAVG: 39105500 28.4668 -66.0216 5.34945 -66.0216 -51.9995 2.45911 5.34945 2.45911 -17.9304 GPRESSAVG: 39105500 28.4925 -67.4533 6.17053 -64.3968 -50.429 2.05452 4.59683 3.29424 -19.4369 TIMING: 39105500 CPU: 3999.93, 0.00978996/step Wall: 3999.93, 0.00978996/step, 29.6269 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39105500 1899.0656 10348.1217 6891.4496 87.6020 -81982.4713 926.2771 0.0000 0.0000 24348.3762 -37481.5791 309.4223 -61829.9553 -37301.4652 309.1561 84.7032 105.5646 349309.3305 -13.8211 -13.7911 PRESSURE: 39106000 313.185 459.867 -155.219 459.867 -85.212 -306.627 -155.219 -306.627 -255.63 GPRESSURE: 39106000 331.92 514.514 -152.93 467.706 25.2525 -235.368 -192.359 -202.848 -368.304 PRESSAVG: 39106000 -28.5495 -40.2124 -28.4785 -40.2124 -35.0113 -44.6213 -28.4785 -44.6213 -4.91133 GPRESSAVG: 39106000 -26.7065 -38.1137 -28.0852 -42.0313 -34.5445 -42.4283 -28.0426 -44.5493 -4.96012 TIMING: 39106000 CPU: 4004.83, 0.00979286/step Wall: 4004.83, 0.00979286/step, 29.6343 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39106000 1836.5490 10343.4362 6946.8416 100.2197 -81879.4936 826.5573 0.0000 0.0000 24335.5564 -37490.3334 309.2594 -61825.8898 -37305.0948 308.0210 -9.2189 -3.7106 350461.3890 -22.8240 -22.0704 PRESSURE: 39106500 -2.8993 152.263 -157.242 152.263 320.969 -147.845 -157.242 -147.845 -237.833 GPRESSURE: 39106500 216.449 293.19 -228.257 256.172 190.304 -173.597 -203.471 -43.3726 -298.481 PRESSAVG: 39106500 -4.79872 0.209526 -4.61393 0.209526 -6.21432 -4.27426 -4.61393 -4.27426 -4.85091 GPRESSAVG: 39106500 -5.82561 -0.856977 -3.91297 1.34125 -8.25158 -3.57619 -2.51744 -3.07541 -3.7413 TIMING: 39106500 CPU: 4009.72, 0.00978528/step Wall: 4009.72, 0.00978528/step, 29.61 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39106500 1851.2019 10419.9068 6909.7322 90.2860 -81721.2906 871.7229 0.0000 0.0000 24478.8316 -37099.6093 311.0802 -61578.4409 -36917.1732 309.0618 26.7453 36.0906 350904.7833 -5.2880 -5.9395 LDB: ============= START OF LOAD BALANCING ============== 4011.91 LDB: ============== END OF LOAD BALANCING =============== 4011.91 LDB: =============== DONE WITH MIGRATION ================ 4011.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4012.3 LDB: Largest compute 254 load 0.040680 is 12.3% of average load 0.329506 LDB: Average compute 0.012435 is 3.8% of average load 0.329506 LDB: TIME 4012.3 LOAD: AVG 0.329506 MAX 0.36305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4012.31 LOAD: AVG 0.329506 MAX 0.36305 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4012.31 LOAD: AVG 0.329506 MAX 0.349101 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4012.31 LDB: =============== DONE WITH MIGRATION ================ 4012.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 39107000 -178.075 159.599 -19.3858 159.599 64.3536 484.674 -19.3858 484.674 1.96511 GPRESSURE: 39107000 -10.2718 193.584 -79.4162 202.733 61.1842 488.614 -37.7588 457.303 -47.7929 PRESSAVG: 39107000 51.3896 -34.6178 -47.1275 -34.6178 -30.9607 -12.2401 -47.1275 -12.2401 0.31381 GPRESSAVG: 39107000 49.832 -34.6664 -47.9296 -32.0177 -29.881 -13.2531 -46.5845 -13.2942 0.313598 TIMING: 39107000 CPU: 4014.63, 0.00983226/step Wall: 4014.63, 0.00983226/step, 29.7508 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39107000 1842.5099 10489.9038 6837.7492 82.0790 -81583.8673 642.7316 0.0000 0.0000 24491.8584 -37197.0353 311.2457 -61688.8937 -37019.4121 309.6285 -37.2523 1.0398 350391.3203 6.9142 6.7549 PRESSURE: 39107500 653.539 -241.479 -99.4671 -241.479 390.177 250.097 -99.4671 250.097 643.609 GPRESSURE: 39107500 615.068 -271.336 -133.373 -284.271 355.542 221.846 24.2531 197.681 805.021 PRESSAVG: 39107500 27.2599 7.04923 -9.47934 7.04923 -41.7949 -30.2643 -9.47934 -30.2643 14.026 GPRESSAVG: 39107500 26.1054 6.2741 -10.4803 6.28286 -41.9335 -29.8574 -8.20344 -28.2247 16.1495 TIMING: 39107500 CPU: 4019.51, 0.00975696/step Wall: 4019.51, 0.00975696/step, 29.5216 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39107500 1881.6425 10338.8911 6904.2077 93.0251 -81365.5120 611.9763 0.0000 0.0000 24288.6085 -37247.1608 308.6628 -61535.7693 -37060.7213 309.7478 562.4420 591.8772 349187.1531 -0.1697 0.1071 PRESSURE: 39108000 -320.727 -82.301 -109.957 -82.301 -575.255 53.5429 -109.957 53.5429 -353.434 GPRESSURE: 39108000 -192.705 -29.2603 -138.135 -167.367 -511.154 17.1957 -66.2921 8.37918 -421.402 PRESSAVG: 39108000 51.4654 13.2067 -85.1445 13.2067 -9.41903 -10.476 -85.1445 -10.476 16.9487 GPRESSAVG: 39108000 51.6993 14.3415 -84.0131 13.3746 -9.20536 -9.2743 -83.7481 -10.7444 17.296 TIMING: 39108000 CPU: 4024.46, 0.00989731/step Wall: 4024.46, 0.00989731/step, 29.9449 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39108000 1899.8274 10440.3702 6936.4529 93.8576 -81474.7752 482.3753 0.0000 0.0000 24319.6358 -37302.2560 309.0571 -61621.8918 -37123.7524 308.9809 -416.4721 -375.0869 350623.6412 19.6650 19.9300 LDB: ============= START OF LOAD BALANCING ============== 4027.64 LDB: ============== END OF LOAD BALANCING =============== 4027.64 LDB: =============== DONE WITH MIGRATION ================ 4027.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4028.05 LDB: Largest compute 2527 load 0.041637 is 12.6% of average load 0.331025 LDB: Average compute 0.012500 is 3.8% of average load 0.331025 LDB: TIME 4028.05 LOAD: AVG 0.331025 MAX 0.361716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4028.05 LOAD: AVG 0.331025 MAX 0.361716 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4028.05 LOAD: AVG 0.331025 MAX 0.350668 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4028.06 LDB: =============== DONE WITH MIGRATION ================ 4028.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39108500 385.286 85.9963 -180.541 85.9963 -32.8814 -147.14 -180.541 -147.14 197.864 GPRESSURE: 39108500 531.85 46.5412 -166.455 -147.891 -103.286 -214.176 26.4096 -303.752 158.713 PRESSAVG: 39108500 21.0654 -6.54961 -25.4188 -6.54961 -9.44627 -45.8386 -25.4188 -45.8386 23.9204 GPRESSAVG: 39108500 20.1914 -5.12066 -24.2514 -7.3227 -10.3986 -48.1749 -24.7082 -44.1826 25.2563 TIMING: 39108500 CPU: 4029.41, 0.00989066/step Wall: 4029.41, 0.00989066/step, 29.9234 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39108500 1914.6365 10585.7737 6861.9984 92.7557 -81545.2836 655.7635 0.0000 0.0000 24291.3285 -37143.0272 308.6974 -61434.3558 -36969.8978 310.3161 183.4229 195.7589 350769.3052 11.8465 11.6830 PRESSURE: 39109000 6.89123 242.988 -37.3253 242.988 -610.834 -93.5917 -37.3253 -93.5917 268.79 GPRESSURE: 39109000 -71.732 254.146 -89.1414 315.511 -406.754 -119.509 -101.827 -119.265 260.282 PRESSAVG: 39109000 55.2555 21.833 -81.8533 21.833 -36.9229 -53.1867 -81.8533 -53.1867 -15.8054 GPRESSAVG: 39109000 52.2615 22.7522 -82.9426 20.4798 -37.9285 -52.7983 -81.0159 -53.8978 -16.4157 TIMING: 39109000 CPU: 4034.32, 0.00982449/step Wall: 4034.32, 0.0098245/step, 29.7218 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39109000 1886.8259 10464.0641 6902.6443 93.9500 -81499.8345 579.9411 0.0000 0.0000 24458.3444 -37114.0647 310.8198 -61572.4090 -36939.2507 309.8959 -111.7177 -72.7345 349444.0569 0.8424 -0.6942 PRESSURE: 39109500 355.38 -103.881 137.142 -103.881 -260.67 -15.0631 137.142 -15.0631 482.203 GPRESSURE: 39109500 406.899 -21.5015 111.12 -218.722 -253.161 13.3458 158.954 71.739 458.537 PRESSAVG: 39109500 26.0454 -23.6374 4.42149 -23.6374 -54.6468 48.1669 4.42149 48.1669 -23.6639 GPRESSAVG: 39109500 27.6965 -26.1296 6.44599 -23.3027 -56.0305 49.0658 3.86961 50.6959 -22.8444 TIMING: 39109500 CPU: 4039.21, 0.00977854/step Wall: 4039.21, 0.00977854/step, 29.5814 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39109500 1907.9717 10518.5329 6896.5896 88.4260 -81849.3651 740.2220 0.0000 0.0000 24544.0559 -37153.5670 311.9091 -61697.6229 -36973.6050 309.7986 192.3043 204.0915 349330.2370 -17.4218 -17.0595 LDB: ============= START OF LOAD BALANCING ============== 4043.37 LDB: ============== END OF LOAD BALANCING =============== 4043.37 LDB: =============== DONE WITH MIGRATION ================ 4043.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4043.77 LDB: Largest compute 100 load 0.044679 is 13.5% of average load 0.330642 LDB: Average compute 0.012498 is 3.8% of average load 0.330642 LDB: TIME 4043.77 LOAD: AVG 0.330642 MAX 0.368381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4043.77 LOAD: AVG 0.330642 MAX 0.368381 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4043.78 LOAD: AVG 0.330642 MAX 0.35028 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4043.78 LDB: =============== DONE WITH MIGRATION ================ 4043.78 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 -159.912 119.942 13.8409 119.942 -230.556 -159.169 13.8409 -159.169 -615.699 GPRESSURE: 39110000 -287.697 101.478 -56.4778 120.474 -125.198 -224.367 -46.1794 -154.936 -516.277 PRESSAVG: 39110000 5.22859 -62.5404 -70.7942 -62.5404 3.64825 -34.7182 -70.7942 -34.7182 36.0282 GPRESSAVG: 39110000 2.39748 -60.4494 -70.3193 -63.8356 4.93498 -33.2465 -70.9411 -37.1307 38.1503 TIMING: 39110000 CPU: 4044.16, 0.00989885/step Wall: 4044.16, 0.00989885/step, 29.944 hours remaining, 3794.250000 MB of memory 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 1891.1904 10551.9104 6910.5065 83.6823 -81331.6888 466.8639 0.0000 0.0000 24419.4888 -37008.0465 310.3260 -61427.5353 -36835.4505 310.8424 -335.3890 -309.7239 349309.6512 14.9683 15.1609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39110000 PRESSURE: 39110500 656.907 130.279 -195.745 130.279 -82.5731 217.99 -195.745 217.99 375.031 GPRESSURE: 39110500 726.039 -89.5664 -248.597 112.902 -93.2745 202.58 -253.106 185.546 434.225 PRESSAVG: 39110500 21.8416 -31.5212 -27.8456 -31.5212 8.56743 16.0804 -27.8456 16.0804 -9.08692 GPRESSAVG: 39110500 22.7766 -31.3494 -26.0524 -32.8787 8.17597 14.6936 -28.8522 16.7144 -9.21483 TIMING: 39110500 CPU: 4049.08, 0.00983816/step Wall: 4049.08, 0.00983816/step, 29.7591 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39110500 1895.3880 10433.8336 6904.7992 97.3099 -81489.3051 644.9133 0.0000 0.0000 24229.7731 -37283.2880 307.9151 -61513.0611 -37113.0057 309.5512 316.4550 355.6632 348363.1237 7.1074 7.2459 PRESSURE: 39111000 78.1179 -61.0283 239.653 -61.0283 -19.5765 -120.728 239.653 -120.728 428.575 GPRESSURE: 39111000 261.937 -138.835 21.1454 -74.0696 -117.504 -126.756 351.3 -201.645 361.275 PRESSAVG: 39111000 33.5846 -47.614 -34.9187 -47.614 -22.4302 -16.7448 -34.9187 -16.7448 35.3179 GPRESSAVG: 39111000 32.2614 -48.8387 -34.0194 -46.6873 -22.3102 -16.6299 -33.7065 -16.8604 35.9088 TIMING: 39111000 CPU: 4053.97, 0.00979457/step Wall: 4053.97, 0.00979457/step, 29.6259 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39111000 1904.2493 10308.6991 6949.8731 73.5800 -81345.0039 567.9158 0.0000 0.0000 24224.6706 -37316.0160 307.8503 -61540.6866 -37140.8868 308.9403 162.3721 168.5695 349377.2651 15.4908 15.2867 LDB: ============= START OF LOAD BALANCING ============== 4059.09 LDB: ============== END OF LOAD BALANCING =============== 4059.09 LDB: =============== DONE WITH MIGRATION ================ 4059.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4059.49 LDB: Largest compute 100 load 0.044538 is 13.5% of average load 0.330026 LDB: Average compute 0.012418 is 3.8% of average load 0.330026 LDB: TIME 4059.49 LOAD: AVG 0.330026 MAX 0.359894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4059.49 LOAD: AVG 0.330026 MAX 0.359894 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4059.49 LOAD: AVG 0.330026 MAX 0.349645 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4059.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4059.5 PRESSURE: 39111500 -76.0849 242.381 -138.321 242.381 -174.5 223.887 -138.321 223.887 -673.814 GPRESSURE: 39111500 -118.252 -45.6906 -27.6658 282.97 -244.622 195.247 -90.4919 180.592 -521.586 PRESSAVG: 39111500 -6.57845 18.5301 -25.1518 18.5301 -20.6361 -47.4429 -25.1518 -47.4429 -9.73971 GPRESSAVG: 39111500 -6.80825 16.8755 -22.1443 19.1 -18.4744 -47.5465 -25.2764 -48.1967 -9.78813 TIMING: 39111500 CPU: 4058.86, 0.00977786/step Wall: 4058.86, 0.00977787/step, 29.574 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39111500 1857.3680 10463.8386 6893.8096 86.7756 -81240.8561 437.9680 0.0000 0.0000 24308.0271 -37193.0692 308.9096 -61501.0962 -37016.3378 308.5899 -308.1326 -294.8199 350425.9435 -12.3181 -11.6902 PRESSURE: 39112000 -533.988 224.858 174.108 224.858 -413.727 -282.745 174.108 -282.745 -3.98278 GPRESSURE: 39112000 -404.735 329.442 83.3838 155.778 -357.943 -253.42 180.258 -290.314 -29.6389 PRESSAVG: 39112000 8.40328 -3.20252 -72.7768 -3.20252 6.51347 89.6614 -72.7768 89.6614 -2.78357 GPRESSAVG: 39112000 7.32268 -1.72672 -75.852 -4.35811 6.3972 88.8997 -70.9801 90.7609 -2.29328 TIMING: 39112000 CPU: 4063.72, 0.00971374/step Wall: 4063.72, 0.00971374/step, 29.3787 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39112000 1861.5745 10482.2896 6923.9637 94.5477 -81466.9066 526.4772 0.0000 0.0000 24258.9752 -37319.0786 308.2862 -61578.0538 -37153.0759 308.9493 -317.2324 -264.1057 350889.6547 4.0444 3.8089 PRESSURE: 39112500 173.154 -141.852 98.4657 -141.852 -599.614 27.2454 98.4657 27.2454 -201.524 GPRESSURE: 39112500 271.516 -151.555 62.7648 -200.658 -621.65 27.3469 -176.987 -180.005 -262.303 PRESSAVG: 39112500 -19.435 15.7259 -45.5377 15.7259 -23.304 25.0791 -45.5377 25.0791 19.5752 GPRESSAVG: 39112500 -18.134 15.3544 -43.9763 14.9819 -21.9401 26.7225 -43.8936 26.7162 17.957 TIMING: 39112500 CPU: 4068.6, 0.00975649/step Wall: 4068.6, 0.00975649/step, 29.5066 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39112500 1951.0230 10444.3338 6906.3064 102.5105 -81710.4294 693.8841 0.0000 0.0000 24505.7931 -37106.5786 311.4228 -61612.3717 -36925.7841 309.8830 -209.3282 -204.1457 350410.7452 -7.7213 -7.3724 LDB: ============= START OF LOAD BALANCING ============== 4074.72 LDB: ============== END OF LOAD BALANCING =============== 4074.72 LDB: =============== DONE WITH MIGRATION ================ 4074.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4075.11 LDB: Largest compute 100 load 0.044392 is 13.5% of average load 0.329204 LDB: Average compute 0.012481 is 3.8% of average load 0.329204 LDB: TIME 4075.11 LOAD: AVG 0.329204 MAX 0.359947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4075.11 LOAD: AVG 0.329204 MAX 0.359947 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4075.12 LOAD: AVG 0.329204 MAX 0.34866 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4075.12 LDB: =============== DONE WITH MIGRATION ================ 4075.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39113000 -82.259 -142.231 -365.849 -142.231 -635.998 124.262 -365.849 124.262 -320.457 GPRESSURE: 39113000 -119.914 -40.3825 -397.624 7.85186 -518.849 102.241 -408.374 -5.43634 -359.383 PRESSAVG: 39113000 -72.7153 -6.78231 -12.0307 -6.78231 40.2765 -33.7865 -12.0307 -33.7865 19.9352 GPRESSAVG: 39113000 -72.3833 -5.51729 -11.4982 -7.68226 39.6401 -32.8883 -13.7651 -31.9748 19.7422 TIMING: 39113000 CPU: 4073.51, 0.00983201/step Wall: 4073.51, 0.00983201/step, 29.7336 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39113000 1880.9795 10473.6201 6890.5532 80.6201 -81258.9056 460.6250 0.0000 0.0000 24307.4289 -37165.0788 308.9020 -61472.5077 -36981.7542 310.1190 -346.2379 -332.7152 350189.1768 -4.1679 -4.3337 PRESSURE: 39113500 -205.33 233.654 -16.0538 233.654 -314.787 262.97 -16.0538 262.97 -267.914 GPRESSURE: 39113500 -192.284 195.057 5.20627 149.645 -231.792 359.863 -88.3685 135.181 -273.24 PRESSAVG: 39113500 -44.6707 -1.55777 4.19506 -1.55777 15.4175 -12.3211 4.19506 -12.3211 4.92885 GPRESSAVG: 39113500 -46.8582 -4.03295 4.05118 -1.69815 15.9336 -10.8811 3.82989 -11.9728 5.53919 TIMING: 39113500 CPU: 4078.36, 0.00968902/step Wall: 4078.36, 0.00968901/step, 29.2998 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39113500 1963.3009 10385.2333 6860.2883 95.0574 -81210.4563 565.7610 0.0000 0.0000 24336.4250 -37004.3904 309.2705 -61340.8154 -36824.0525 310.4141 -262.6771 -232.4387 350976.3368 -8.1081 -8.4618 PRESSURE: 39114000 -126.615 12.5907 236.46 12.5907 -526.999 -139.157 236.46 -139.157 296.188 GPRESSURE: 39114000 -205.412 -33.364 212.381 124.725 -468.179 -54.9368 206.606 -34.9001 379.605 PRESSAVG: 39114000 -49.6107 17.4369 4.5773 17.4369 -17.7236 -41.7359 4.5773 -41.7359 34.477 GPRESSAVG: 39114000 -47.6529 19.1343 5.62864 15.6652 -18.5486 -40.3533 4.17039 -41.7294 33.7914 TIMING: 39114000 CPU: 4083.22, 0.00971552/step Wall: 4083.22, 0.00971552/step, 29.3787 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39114000 1976.8376 10340.8562 6890.8764 92.8781 -81192.2666 443.5908 0.0000 0.0000 24343.7886 -37103.4389 309.3640 -61447.2275 -36921.7165 310.3997 -119.1419 -97.9951 350820.2472 -10.9524 -10.8034 PRESSURE: 39114500 409.477 59.8292 -20.7102 59.8292 -281.78 -92.8507 -20.7102 -92.8507 -0.256879 GPRESSURE: 39114500 410.834 125.44 2.29063 96.9402 -115.137 -66.2469 -50.3207 86.2331 -48.6673 PRESSAVG: 39114500 16.8979 7.91253 -11.8966 7.91253 37.4878 -27.776 -11.8966 -27.776 -42.4617 GPRESSAVG: 39114500 15.0889 6.72376 -12.6292 7.96937 39.2061 -29.2368 -9.5242 -26.2466 -41.3683 TIMING: 39114500 CPU: 4088.09, 0.0097481/step Wall: 4088.09, 0.0097481/step, 29.4758 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39114500 1923.6077 10388.8883 6867.8446 82.5219 -81274.9858 474.5312 0.0000 0.0000 24585.9976 -36951.5944 312.4421 -61537.5920 -36774.4120 310.3793 42.4801 82.3435 350357.9392 3.9747 4.3089 LDB: ============= START OF LOAD BALANCING ============== 4090.28 LDB: ============== END OF LOAD BALANCING =============== 4090.28 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4090.28 LDB: ============= START OF LOAD BALANCING ============== 4090.67 LDB: Largest compute 2465 load 0.044091 is 13.4% of average load 0.328811 LDB: Average compute 0.012444 is 3.8% of average load 0.328811 LDB: TIME 4090.68 LOAD: AVG 0.328811 MAX 0.358721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4090.68 LOAD: AVG 0.328811 MAX 0.358721 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4090.69 LOAD: AVG 0.328811 MAX 0.347953 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4090.69 LDB: =============== DONE WITH MIGRATION ================ 4090.69 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 PRESSURE: 39115000 0.745589 -8.77789 -107.861 -8.77789 105.391 -18.1868 -107.861 -18.1868 -494.01 GPRESSURE: 39115000 130.318 -77.9943 -21.1732 -83.2296 17.6519 -76.9768 -85.446 -32.3279 -525.538 PRESSAVG: 39115000 -13.0354 -47.8936 18.7665 -47.8936 37.4949 -32.8066 18.7665 -32.8066 -26.5998 GPRESSAVG: 39115000 -12.1109 -48.9558 20.246 -46.9093 37.1997 -33.4077 18.8115 -35.6141 -28.6615 TIMING: 39115000 CPU: 4092.98, 0.00977424/step Wall: 4092.98, 0.00977424/step, 29.5535 hours remaining, 3794.250000 MB of memory 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 1914.9587 10474.1206 6839.7579 81.9714 -81441.4147 610.9134 0.0000 0.0000 24558.3540 -36961.3387 312.0908 -61519.6927 -36781.7673 311.6710 -129.2912 -125.8560 349442.3948 -0.7134 -1.1909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39115000 WRITING VELOCITIES TO RESTART FILE AT STEP 39115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39115500 -127.873 257.218 -235.979 257.218 -12.4454 141.051 -235.979 141.051 401.627 GPRESSURE: 39115500 -67.1257 183.841 -224.126 417.061 6.40543 71.899 -242.956 163.13 401.284 PRESSAVG: 39115500 -29.5711 -27.5852 2.37846 -27.5852 36.3209 1.72366 2.37846 1.72366 13.8119 GPRESSAVG: 39115500 -29.9592 -26.4538 -0.0827627 -27.2798 34.7612 3.3843 3.18935 0.680974 15.9136 TIMING: 39115500 CPU: 4097.84, 0.00972651/step Wall: 4097.84, 0.0097265/step, 29.4078 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39115500 1924.4344 10432.9331 6888.8504 84.5114 -81466.7061 609.2677 0.0000 0.0000 24524.5853 -37002.1239 311.6616 -61526.7091 -36830.1211 311.2028 87.1029 113.5213 349462.5911 6.8539 6.9052 PRESSURE: 39116000 -230.209 -51.589 -17.4233 -51.589 323.7 155.405 -17.4233 155.405 377.282 GPRESSURE: 39116000 -232.136 -12.1641 -60.7923 -94.0124 263.209 90.4125 -45.8687 245.034 537.175 PRESSAVG: 39116000 -61.6988 -7.40265 -6.00876 -7.40265 49.0209 38.8464 -6.00876 38.8464 -11.9414 GPRESSAVG: 39116000 -62.4363 -6.40924 -6.29654 -5.50871 49.6003 36.5017 -6.40275 40.3267 -11.1256 TIMING: 39116000 CPU: 4102.72, 0.00975408/step Wall: 4102.72, 0.00975409/step, 29.4899 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39116000 1896.0063 10454.1919 6890.6134 91.4284 -81202.7290 551.5948 0.0000 0.0000 24372.9720 -36945.9221 309.7349 -61318.8941 -36779.8105 310.4518 156.9242 189.4161 351251.5415 -8.2064 -7.9872 LDB: ============= START OF LOAD BALANCING ============== 4105.88 LDB: ============== END OF LOAD BALANCING =============== 4105.88 LDB: =============== DONE WITH MIGRATION ================ 4105.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4106.27 LDB: Largest compute 606 load 0.044048 is 13.3% of average load 0.331786 LDB: Average compute 0.012493 is 3.8% of average load 0.331786 LDB: TIME 4106.27 LOAD: AVG 0.331786 MAX 0.361891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4106.27 LOAD: AVG 0.331786 MAX 0.361891 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4106.28 LOAD: AVG 0.331786 MAX 0.351361 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4106.28 LDB: =============== DONE WITH MIGRATION ================ 4106.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39116500 -529.314 -487.501 79.6419 -487.501 -307.669 123.084 79.6419 123.084 -653.225 GPRESSURE: 39116500 -556.416 -500.835 -2.7306 -609.581 -304.891 -15.9996 122.462 13.8123 -594.193 PRESSAVG: 39116500 4.69672 52.9899 -5.18969 52.9899 40.864 -12.0673 -5.18969 -12.0673 2.3983 GPRESSAVG: 39116500 4.35776 52.1516 -5.31245 50.9756 40.9504 -10.8833 -3.0146 -12.2993 2.98913 TIMING: 39116500 CPU: 4107.6, 0.0097622/step Wall: 4107.6, 0.0097622/step, 29.513 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39116500 1891.1154 10387.6878 6886.2448 99.1076 -81102.9066 409.7750 0.0000 0.0000 24590.7935 -36838.1825 312.5030 -61428.9760 -36651.5135 310.3712 -496.7360 -485.1668 350233.7859 15.9863 16.0991 PRESSURE: 39117000 44.3658 2.06406 -388.39 2.06406 -116.921 43.9435 -388.39 43.9435 -56.5692 GPRESSURE: 39117000 15.7239 80.5584 -330.686 -244.953 -58.6169 101.907 -394.76 31.9054 -72.9202 PRESSAVG: 39117000 40.3494 55.5266 31.4073 55.5266 12.1804 -46.6819 31.4073 -46.6819 -7.63573 GPRESSAVG: 39117000 39.2372 55.7635 31.2212 55.5938 12.4125 -47.5209 30.2082 -46.8692 -8.54977 TIMING: 39117000 CPU: 4112.48, 0.00976551/step Wall: 4112.48, 0.00976551/step, 29.5217 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39117000 1941.5996 10511.4844 6871.9221 94.0571 -81455.3707 835.7833 0.0000 0.0000 24493.9957 -36706.5284 311.2729 -61200.5241 -36532.1864 311.2416 -43.0414 -38.6044 350080.4466 14.9647 14.3666 PRESSURE: 39117500 -299.441 -166.224 354.165 -166.224 -783.825 327.282 354.165 327.282 -508.106 GPRESSURE: 39117500 -213.449 -51.225 441.495 -186.387 -752.892 393.923 377.245 192.554 -529.397 PRESSAVG: 39117500 -6.01714 51.3063 19.347 51.3063 41.9624 -42.4977 19.347 -42.4977 -9.23736 GPRESSAVG: 39117500 -7.10306 50.013 20.5865 53.3323 43.3587 -42.946 18.1147 -41.7208 -11.9692 TIMING: 39117500 CPU: 4117.34, 0.00972417/step Wall: 4117.34, 0.00972417/step, 29.3954 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39117500 1902.3253 10440.8737 6854.7267 89.1143 -81608.2928 637.5724 0.0000 0.0000 24506.4226 -37177.2578 311.4308 -61683.6804 -36987.6680 310.7797 -530.4574 -498.5794 351108.9489 8.9026 8.0955 LDB: ============= START OF LOAD BALANCING ============== 4121.48 LDB: ============== END OF LOAD BALANCING =============== 4121.48 LDB: =============== DONE WITH MIGRATION ================ 4121.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4121.87 LDB: Largest compute 2465 load 0.041803 is 12.6% of average load 0.331043 LDB: Average compute 0.012498 is 3.8% of average load 0.331043 LDB: TIME 4121.87 LOAD: AVG 0.331043 MAX 0.353661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4121.87 LOAD: AVG 0.331043 MAX 0.353661 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4121.87 LOAD: AVG 0.331043 MAX 0.350679 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4121.88 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4121.88 PRESSURE: 39118000 -78.3188 -7.62028 -45.0371 -7.62028 26.7878 -175.086 -45.0371 -175.086 -180.374 GPRESSURE: 39118000 96.6207 57.9732 -128.654 -95.3162 -31.1966 -24.1572 -25.4881 -144.039 -212.609 PRESSAVG: 39118000 23.0309 6.1481 1.57811 6.1481 -32.1886 -44.6761 1.57811 -44.6761 -34.758 GPRESSAVG: 39118000 24.3918 5.16722 -0.71819 7.68204 -32.4505 -43.4801 3.33733 -43.7694 -32.6535 TIMING: 39118000 CPU: 4122.23, 0.00977766/step Wall: 4122.23, 0.00977766/step, 29.5557 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39118000 1919.9140 10311.0438 6879.9658 78.7789 -81405.4903 632.9564 0.0000 0.0000 24271.4684 -37311.3632 308.4450 -61582.8315 -37125.9438 309.8386 -77.3016 -49.0616 349421.6114 -14.6386 -13.5707 PRESSURE: 39118500 -155.609 -242.765 68.6751 -242.765 -623.305 404.507 68.6751 404.507 148.497 GPRESSURE: 39118500 -130.869 -279.856 5.66436 -264.404 -682.826 444.258 120.401 509.882 217.261 PRESSAVG: 39118500 35.4755 -41.1238 31.4881 -41.1238 -40.0263 -16.1571 31.4881 -16.1571 3.14 GPRESSAVG: 39118500 35.4955 -40.7563 31.3262 -40.0619 -39.4455 -16.9823 32.3323 -15.5321 3.10757 TIMING: 39118500 CPU: 4127.1, 0.0097294/step Wall: 4127.1, 0.0097294/step, 29.4085 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39118500 1978.6547 10356.7510 6820.0930 93.9079 -81477.1115 568.6569 0.0000 0.0000 24366.6017 -37292.4464 309.6539 -61659.0481 -37112.1610 309.3401 -210.1388 -198.8111 348614.4416 -0.4703 -0.2808 PRESSURE: 39119000 -19.736 335.896 284.11 335.896 -358.293 201.93 284.11 201.93 -14.7239 GPRESSURE: 39119000 144.437 247.831 205.563 220.464 -289.666 224.896 94.1822 209.985 -163.306 PRESSAVG: 39119000 14.5854 -29.7966 16.9617 -29.7966 -39.0196 2.4954 16.9617 2.4954 18.5673 GPRESSAVG: 39119000 16.0065 -28.6286 17.6165 -29.0777 -39.0219 1.7451 17.2826 2.31142 18.0852 TIMING: 39119000 CPU: 4131.95, 0.00971456/step Wall: 4131.95, 0.00971456/step, 29.3623 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39119000 1934.8327 10495.3847 6923.3706 96.9670 -81794.1322 659.1859 0.0000 0.0000 24387.8890 -37296.5023 309.9245 -61684.3913 -37123.1529 309.2506 -130.9175 -102.8448 347725.5875 -1.9556 -1.6434 LDB: ============= START OF LOAD BALANCING ============== 4137.07 LDB: ============== END OF LOAD BALANCING =============== 4137.07 LDB: =============== DONE WITH MIGRATION ================ 4137.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4137.47 LDB: Largest compute 100 load 0.042872 is 12.9% of average load 0.332044 LDB: Average compute 0.012494 is 3.8% of average load 0.332044 LDB: TIME 4137.48 LOAD: AVG 0.332044 MAX 0.356381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4137.48 LOAD: AVG 0.332044 MAX 0.356381 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4137.48 LOAD: AVG 0.332044 MAX 0.351026 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4137.48 LDB: =============== DONE WITH MIGRATION ================ 4137.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39119500 157.145 166.115 176.802 166.115 208.748 152.669 176.802 152.669 450.251 GPRESSURE: 39119500 174.54 82.2095 118.365 369.707 256.279 206.097 -61.0861 156.538 433.611 PRESSAVG: 39119500 -3.23732 18.9796 15.5674 18.9796 -36.5482 -46.7809 15.5674 -46.7809 17.5966 GPRESSAVG: 39119500 -3.42689 21.4548 18.1745 18.1515 -36.0792 -49.5749 14.678 -47.9201 18.9753 TIMING: 39119500 CPU: 4136.86, 0.00980229/step Wall: 4136.86, 0.00980229/step, 29.626 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39119500 1964.6873 10388.2214 6848.6614 84.5555 -81302.4532 489.8207 0.0000 0.0000 24278.2603 -37248.2464 308.5313 -61526.5068 -37066.4267 310.1790 272.0480 288.1434 348053.0139 -7.3963 -6.8436 PRESSURE: 39120000 -197.311 -126.409 36.3055 -126.409 -545.541 91.5931 36.3055 91.5931 -265.345 GPRESSURE: 39120000 -55.9065 210.173 88.8129 -166.941 -460.129 6.04621 1.05684 14.8768 -388.203 PRESSAVG: 39120000 11.7837 6.5992 31.7844 6.5992 -7.92095 64.634 31.7844 64.634 4.46867 GPRESSAVG: 39120000 9.59874 9.3766 29.9987 7.76622 -7.01512 64.5433 33.0063 63.9587 4.10874 TIMING: 39120000 CPU: 4141.75, 0.00978174/step Wall: 4141.75, 0.00978174/step, 29.5626 hours remaining, 3794.250000 MB of memory 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 1893.0811 10600.4985 6944.5507 95.3631 -81502.6990 528.5278 0.0000 0.0000 24371.3757 -37069.3021 309.7146 -61440.6778 -36893.5572 310.1235 -336.0656 -301.4128 350070.9319 2.7771 2.2308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39120000 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: 39120500 -270.371 96.8627 105.953 96.8627 -229.99 3.93403 105.953 3.93403 -626.865 GPRESSURE: 39120500 -217.651 141.792 287.073 19.2731 -363.805 42.1411 13.9214 -14.0349 -537.735 PRESSAVG: 39120500 20.7623 -8.76682 -41.4893 -8.76682 33.8464 18.3604 -41.4893 18.3604 13.264 GPRESSAVG: 39120500 20.448 -8.6483 -42.0471 -9.00207 32.9832 16.7807 -39.5991 19.8015 13.487 TIMING: 39120500 CPU: 4146.64, 0.00978241/step Wall: 4146.64, 0.00978241/step, 29.5633 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39120500 1879.2327 10442.7055 6914.8187 99.9055 -81292.4781 470.1708 0.0000 0.0000 24323.7346 -37161.9103 309.1092 -61485.6449 -36973.3682 311.1439 -375.7421 -373.0640 349315.1450 22.6242 22.3061 LDB: ============= START OF LOAD BALANCING ============== 4152.72 LDB: ============== END OF LOAD BALANCING =============== 4152.72 LDB: =============== DONE WITH MIGRATION ================ 4152.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4153.11 LDB: Largest compute 2465 load 0.042380 is 12.9% of average load 0.329729 LDB: Average compute 0.012507 is 3.8% of average load 0.329729 LDB: TIME 4153.11 LOAD: AVG 0.329729 MAX 0.35339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4153.11 LOAD: AVG 0.329729 MAX 0.35339 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4153.11 LOAD: AVG 0.329729 MAX 0.348818 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4153.11 LDB: =============== DONE WITH MIGRATION ================ 4153.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39121000 11.9733 44.5455 -208.119 44.5455 449.184 -191.907 -208.119 -191.907 -683.809 GPRESSURE: 39121000 44.355 182.55 -162.345 101.249 399.254 -159.243 -241.864 -80.2971 -590.51 PRESSAVG: 39121000 -1.41376 29.2111 38.8511 29.2111 -33.5918 -5.76692 38.8511 -5.76692 -33.461 GPRESSAVG: 39121000 -2.68871 27.1635 38.9763 32.1043 -33.2888 -4.05681 38.2896 -7.65593 -33.1806 TIMING: 39121000 CPU: 4151.51, 0.00974942/step Wall: 4151.51, 0.00974942/step, 29.4622 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39121000 1957.2017 10374.3271 6867.8552 84.6980 -81656.2768 678.5814 0.0000 0.0000 24381.9507 -37311.6627 309.8490 -61693.6134 -37131.6291 310.7890 -74.2170 -48.9668 349627.5452 -22.8222 -23.0527 PRESSURE: 39121500 -241.774 154.336 229.476 154.336 313.687 -115.45 229.476 -115.45 277.171 GPRESSURE: 39121500 -149.067 83.8309 298.524 299.41 323.707 -64.0328 47.93 -85.1426 219.62 PRESSAVG: 39121500 19.9113 11.8248 3.66686 11.8248 -36.6038 31.2342 3.66686 31.2342 7.58632 GPRESSAVG: 39121500 20.9226 12.4907 1.55097 11.7888 -38.6798 33.1137 3.54353 31.3474 9.07623 TIMING: 39121500 CPU: 4156.4, 0.00976857/step Wall: 4156.4, 0.00976857/step, 29.5187 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39121500 1841.7198 10420.3009 6922.2856 101.9900 -81623.9887 569.6802 0.0000 0.0000 24415.4185 -37352.5938 310.2743 -61768.0123 -37174.7529 309.2686 116.3615 131.4199 349022.4412 -3.0354 -2.8937 PRESSURE: 39122000 -137.481 48.9641 -366.361 48.9641 -45.7648 269.201 -366.361 269.201 365.094 GPRESSURE: 39122000 -0.839634 -56.9426 -463.011 -29.6026 20.7844 289.59 -191.156 361.414 294.851 PRESSAVG: 39122000 29.3198 36.1025 66.0058 36.1025 -15.1222 11.2734 66.0058 11.2734 27.5226 GPRESSAVG: 39122000 30.5116 33.8742 67.1253 34.8775 -15.3444 11.3824 66.4133 8.75086 27.0883 TIMING: 39122000 CPU: 4161.3, 0.00980311/step Wall: 4161.3, 0.00980311/step, 29.6217 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39122000 1909.6710 10454.8326 6937.4260 86.4406 -81496.0672 497.3644 0.0000 0.0000 24501.8287 -37108.5038 311.3724 -61610.3325 -36926.5186 310.8890 60.6162 104.9320 348939.7297 13.9068 14.0852 PRESSURE: 39122500 -49.1949 -154.886 -143.956 -154.886 65.6232 18.5904 -143.956 18.5904 -814.677 GPRESSURE: 39122500 81.9546 -152.936 -49.5274 -103.094 15.806 38.6033 -127.809 139.461 -837.044 PRESSAVG: 39122500 75.5416 -22.0219 93.5809 -22.0219 -35.3543 -1.30563 93.5809 -1.30563 5.71507 GPRESSAVG: 39122500 75.6497 -21.9988 93.3696 -24.0326 -38.2778 0.490421 92.4338 -0.885078 5.19099 TIMING: 39122500 CPU: 4166.16, 0.0097292/step Wall: 4166.16, 0.0097292/step, 29.3971 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39122500 1947.6365 10498.4726 6935.6972 98.3334 -81110.6447 333.7848 0.0000 0.0000 24396.8482 -36899.8719 310.0383 -61296.7201 -36726.4432 310.8934 -266.0827 -246.4277 349282.3061 15.3008 14.1876 LDB: ============= START OF LOAD BALANCING ============== 4168.35 LDB: ============== END OF LOAD BALANCING =============== 4168.35 LDB: =============== DONE WITH MIGRATION ================ 4168.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4168.74 LDB: Largest compute 107 load 0.043705 is 13.2% of average load 0.330317 LDB: Average compute 0.012493 is 3.8% of average load 0.330317 LDB: TIME 4168.74 LOAD: AVG 0.330317 MAX 0.356171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4168.75 LOAD: AVG 0.330317 MAX 0.356171 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4168.75 LOAD: AVG 0.330317 MAX 0.349635 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4168.75 LDB: =============== DONE WITH MIGRATION ================ 4168.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 39123000 118.559 -111.236 143.537 -111.236 318.515 -182.406 143.537 -182.406 -318.939 GPRESSURE: 39123000 166.687 136.012 217.969 -149.843 204.789 -189.308 223.498 -22.1606 -217.376 PRESSAVG: 39123000 -24.6698 -12.2021 18.895 -12.2021 -26.3929 29.8567 18.895 29.8567 13.6224 GPRESSAVG: 39123000 -24.9755 -12.6747 19.5081 -11.7132 -27.1021 28.7775 19.0201 32.6358 12.8444 TIMING: 39123000 CPU: 4171.02, 0.00971137/step Wall: 4171.02, 0.00971137/step, 29.3418 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39123000 1922.1328 10453.9780 6926.5720 88.5044 -81334.3820 614.3792 0.0000 0.0000 24427.2215 -36901.5942 310.4243 -61328.8157 -36713.4128 311.3511 39.3783 51.3668 350348.6258 -12.4801 -13.0777 PRESSURE: 39123500 50.9456 -261.64 62.1084 -261.64 -246.19 557.719 62.1084 557.719 -211.138 GPRESSURE: 39123500 -20.1354 3.57131 21.0696 -241.199 -150.123 499.642 101.106 633.586 -194.575 PRESSAVG: 39123500 3.18071 5.94182 -16.0415 5.94182 2.7868 -4.03415 -16.0415 -4.03415 13.4706 GPRESSAVG: 39123500 4.01005 6.25726 -15.5481 5.74626 2.62278 -1.13369 -16.8465 -5.40284 13.8931 TIMING: 39123500 CPU: 4175.87, 0.00969595/step Wall: 4175.87, 0.00969595/step, 29.2939 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39123500 1893.2682 10513.8393 6888.8654 84.3346 -81365.2610 532.0365 0.0000 0.0000 24404.2654 -37048.6516 310.1326 -61452.9169 -36867.8858 310.1913 -135.4609 -121.6110 351253.7787 6.4794 6.8420 PRESSURE: 39124000 312.333 104.582 220.322 104.582 -399.482 45.3456 220.322 45.3456 -238.757 GPRESSURE: 39124000 324.132 -2.66879 210.373 264.833 -288.437 30.5213 167.185 210.502 -237.391 PRESSAVG: 39124000 -29.2206 -1.19714 -0.941043 -1.19714 15.3164 7.32523 -0.941043 7.32523 -16.2313 GPRESSAVG: 39124000 -29.4768 -1.52944 -1.37676 -1.42122 15.1868 4.60881 -0.00253794 8.91997 -16.1276 TIMING: 39124000 CPU: 4180.75, 0.00976671/step Wall: 4180.75, 0.00976672/step, 29.5063 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39124000 1894.2619 10474.6017 6917.2146 102.3684 -81696.3348 778.2004 0.0000 0.0000 24150.5292 -37379.1587 306.9081 -61529.6878 -37199.4465 309.0275 -108.6352 -67.2320 350325.8805 -10.0452 -10.1392 LDB: ============= START OF LOAD BALANCING ============== 4183.91 LDB: ============== END OF LOAD BALANCING =============== 4183.91 LDB: =============== DONE WITH MIGRATION ================ 4183.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4184.31 LDB: Largest compute 100 load 0.043865 is 13.3% of average load 0.330058 LDB: Average compute 0.012462 is 3.8% of average load 0.330058 LDB: TIME 4184.31 LOAD: AVG 0.330058 MAX 0.360061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4184.31 LOAD: AVG 0.330058 MAX 0.360061 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4184.32 LOAD: AVG 0.330058 MAX 0.348838 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4184.32 LDB: =============== DONE WITH MIGRATION ================ 4184.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39124500 -362.026 155.008 -55.0658 155.008 404.787 283.582 -55.0658 283.582 185.076 GPRESSURE: 39124500 -148.075 69.7621 -131.812 180.148 311.268 294.252 -55.3724 81.7486 155.708 PRESSAVG: 39124500 61.5128 16.3381 7.15906 16.3381 -33.5171 -16.98 7.15906 -16.98 -8.98541 GPRESSAVG: 39124500 60.4216 17.3012 6.91183 15.8323 -33.72 -15.8704 7.86982 -19.6404 -8.3454 TIMING: 39124500 CPU: 4185.61, 0.00971094/step Wall: 4185.61, 0.00971094/step, 29.3365 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39124500 1883.5366 10458.6328 6888.4919 99.5593 -81579.0913 705.5472 0.0000 0.0000 24408.9293 -37134.3942 310.1919 -61543.3236 -36956.1891 308.8355 75.9460 106.3002 351836.3343 6.3368 6.1187 PRESSURE: 39125000 -370.31 43.2836 -93.6791 43.2836 -405.417 -264.942 -93.6791 -264.942 -875.146 GPRESSURE: 39125000 -446.35 84.3839 -141.536 23.5109 -297.394 -231.932 -55.7713 -341.806 -792.443 PRESSAVG: 39125000 6.37866 -13.9659 27.0171 -13.9659 26.7127 -17.0714 27.0171 -17.0714 7.75023 GPRESSAVG: 39125000 5.24618 -11.3619 27.5663 -9.6469 26.2578 -16.4027 27.1721 -17.3301 8.62252 TIMING: 39125000 CPU: 4190.49, 0.00976361/step Wall: 4190.49, 0.00976361/step, 29.4942 hours remaining, 3794.250000 MB of memory 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 1942.9847 10502.7528 6936.0442 86.3279 -81397.8986 523.2358 0.0000 0.0000 24257.5950 -37148.9581 308.2687 -61406.5531 -36978.4349 310.1256 -550.2911 -512.0625 349899.5531 13.6139 13.3755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39125000 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: 39125500 -406.734 39.1851 150.912 39.1851 64.9612 475.545 150.912 475.545 181.679 GPRESSURE: 39125500 -368.307 -97.6533 186.989 -61.6403 90.4891 413.562 -9.03037 485.716 177.3 PRESSAVG: 39125500 24.5239 32.0686 7.38952 32.0686 -19.7291 24.8388 7.38952 24.8388 -5.35461 GPRESSAVG: 39125500 26.2369 32.4264 6.69011 30.039 -21.2079 24.8193 6.1185 27.3816 -6.80397 TIMING: 39125500 CPU: 4195.38, 0.00977636/step Wall: 4195.38, 0.00977636/step, 29.5314 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39125500 1850.7135 10376.7162 6879.7453 101.8769 -81175.3220 501.2645 0.0000 0.0000 24387.0801 -37077.9254 309.9142 -61465.0055 -36896.2445 309.9925 -53.3647 -33.5060 350983.6047 -0.1866 -0.5917 LDB: ============= START OF LOAD BALANCING ============== 4199.52 LDB: ============== END OF LOAD BALANCING =============== 4199.52 LDB: =============== DONE WITH MIGRATION ================ 4199.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4199.92 LDB: Largest compute 100 load 0.042527 is 12.9% of average load 0.330522 LDB: Average compute 0.012484 is 3.8% of average load 0.330522 LDB: TIME 4199.92 LOAD: AVG 0.330522 MAX 0.364675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4199.92 LOAD: AVG 0.330522 MAX 0.364675 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4199.92 LOAD: AVG 0.330522 MAX 0.350168 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4199.93 LDB: =============== DONE WITH MIGRATION ================ 4199.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39126000 277.356 -104.275 -319.58 -104.275 26.2148 -18.2646 -319.58 -18.2646 431.383 GPRESSURE: 39126000 249.236 -70.5355 -478.494 136.037 131.107 26.8562 -293.115 -112.549 446.883 PRESSAVG: 39126000 31.2658 -20.7289 2.76883 -20.7289 -43.1024 -56.5444 2.76883 -56.5444 44.4573 GPRESSAVG: 39126000 30.2696 -22.2813 4.57458 -20.5991 -41.421 -56.9085 2.10294 -57.9553 44.4209 TIMING: 39126000 CPU: 4200.29, 0.00983422/step Wall: 4200.29, 0.00983422/step, 29.7048 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39126000 1887.8184 10601.0409 6869.3544 95.6314 -81759.4998 717.0541 0.0000 0.0000 24636.2404 -36952.3601 313.0805 -61588.6005 -36774.6055 310.2537 244.9846 275.7422 348697.9639 10.8736 11.0898 PRESSURE: 39126500 143.104 -295.692 -203.141 -295.692 71.5945 185.365 -203.141 185.365 -81.9966 GPRESSURE: 39126500 158.284 -32.7524 -61.9414 -200.809 83.2351 5.06557 -379.031 577.765 -38.7088 PRESSAVG: 39126500 -7.30916 -6.6464 -42.2561 -6.6464 -45.6892 50.8436 -42.2561 50.8436 -9.4802 GPRESSAVG: 39126500 -8.03253 -5.56507 -43.5876 -8.11339 -46.9268 49.0674 -39.7751 51.8542 -8.87256 TIMING: 39126500 CPU: 4205.23, 0.00986704/step Wall: 4205.23, 0.00986704/step, 29.8026 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39126500 1886.8023 10335.2385 6935.9276 92.3466 -81446.3973 679.1517 0.0000 0.0000 24327.7188 -37189.2119 309.1598 -61516.9307 -37015.9719 309.7211 44.2340 67.6033 350323.7533 -20.8262 -21.2773 PRESSURE: 39127000 209.54 105.032 19.4214 105.032 -240.409 270.749 19.4214 270.749 -32.0888 GPRESSURE: 39127000 284.575 46.3349 259.609 4.09553 -262.089 110.718 -7.26042 371.75 -20.5924 PRESSAVG: 39127000 2.04211 -13.1473 -58.3123 -13.1473 -74.2507 42.0748 -58.3123 42.0748 23.0217 GPRESSAVG: 39127000 2.2997 -13.7687 -57.7027 -12.6553 -73.374 41.258 -60.6528 42.0973 22.8158 TIMING: 39127000 CPU: 4210.19, 0.0099267/step Wall: 4210.19, 0.0099267/step, 29.9814 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39127000 1887.1480 10379.8706 6884.5998 93.9251 -81528.7389 693.8480 0.0000 0.0000 24330.6679 -37258.6794 309.1973 -61589.3473 -37073.9452 309.1482 -20.9861 0.6312 350286.5868 -16.3956 -16.0862 LDB: ============= START OF LOAD BALANCING ============== 4215.36 LDB: ============== END OF LOAD BALANCING =============== 4215.36 LDB: =============== DONE WITH MIGRATION ================ 4215.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4215.76 LDB: Largest compute 107 load 0.043113 is 13.0% of average load 0.330951 LDB: Average compute 0.012479 is 3.8% of average load 0.330951 LDB: TIME 4215.76 LOAD: AVG 0.330951 MAX 0.35644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4215.76 LOAD: AVG 0.330951 MAX 0.35644 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4215.76 LOAD: AVG 0.330951 MAX 0.35055 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4215.77 LDB: =============== DONE WITH MIGRATION ================ 4215.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 39127500 420.754 77.4368 -79.3813 77.4368 339.865 -480.774 -79.3813 -480.774 314.956 GPRESSURE: 39127500 453.255 132.207 -182.844 200.649 505.339 -531.309 -234.545 -446.532 214.003 PRESSAVG: 39127500 24.9064 5.24215 10.4412 5.24215 -28.5405 11.1155 10.4412 11.1155 23.5079 GPRESSAVG: 39127500 24.0734 4.09071 12.3529 5.50909 -28.8552 11.7008 9.7239 11.2927 25.0991 TIMING: 39127500 CPU: 4215.13, 0.00988441/step Wall: 4215.13, 0.00988441/step, 29.8523 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39127500 1885.4341 10364.7819 6916.3461 99.9920 -81262.7675 401.9348 0.0000 0.0000 24363.3207 -37230.9578 309.6123 -61594.2786 -37055.9833 309.2330 358.5250 390.8655 349553.9273 6.6246 6.7724 PRESSURE: 39128000 -205.332 -35.7365 8.19119 -35.7365 -745.014 152.877 8.19119 152.877 -984.033 GPRESSURE: 39128000 -397.013 -80.8779 -73.1956 58.3966 -562.723 190.896 -41.5056 -37.651 -889.957 PRESSAVG: 39128000 49.4503 4.22096 34.0857 4.22096 -85.3736 -47.3472 34.0857 -47.3472 -3.77749 GPRESSAVG: 39128000 49.8789 4.2205 33.2257 3.74732 -85.4601 -47.3798 35.4083 -48.3794 -3.24346 TIMING: 39128000 CPU: 4219.99, 0.00971835/step Wall: 4219.99, 0.00971835/step, 29.3494 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39128000 1978.3740 10414.4484 6871.2453 83.7424 -81508.9414 621.6601 0.0000 0.0000 24486.9114 -37052.5599 311.1829 -61539.4714 -36870.6544 309.6868 -644.7929 -616.5643 350548.4732 -13.2336 -12.9416 PRESSURE: 39128500 161.855 -103.716 151.397 -103.716 -325.498 126.371 151.397 126.371 209.915 GPRESSURE: 39128500 182.562 -175.994 126.116 50.1756 -325.084 220.663 59.4261 196.551 217.621 PRESSAVG: 39128500 -24.6907 57.015 34.9276 57.015 -20.1713 32.725 34.9276 32.725 -7.16026 GPRESSAVG: 39128500 -24.4541 54.8322 37.243 59.6893 -19.7394 31.5481 35.6522 33.3549 -6.82204 TIMING: 39128500 CPU: 4224.87, 0.00976773/step Wall: 4224.87, 0.00976773/step, 29.4972 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39128500 1901.7584 10421.1183 6934.9890 85.7299 -81162.8466 405.1749 0.0000 0.0000 24639.2141 -36774.8620 313.1183 -61414.0761 -36597.7947 310.4494 15.4239 25.0329 350332.6323 -17.3408 -17.0052 LDB: ============= START OF LOAD BALANCING ============== 4230.96 LDB: ============== END OF LOAD BALANCING =============== 4230.96 LDB: =============== DONE WITH MIGRATION ================ 4230.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4231.36 LDB: Largest compute 100 load 0.044987 is 13.6% of average load 0.330912 LDB: Average compute 0.012468 is 3.8% of average load 0.330912 LDB: TIME 4231.36 LOAD: AVG 0.330912 MAX 0.354319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4231.36 LOAD: AVG 0.330912 MAX 0.354319 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4231.36 LOAD: AVG 0.330912 MAX 0.350314 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4231.37 LDB: =============== DONE WITH MIGRATION ================ 4231.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39129000 357.425 29.3566 4.95959 29.3566 -78.4105 -148.868 4.95959 -148.868 165.186 GPRESSURE: 39129000 348.359 41.1179 175.997 106.507 -118.628 -192.374 164.64 -161.2 236.56 PRESSAVG: 39129000 -4.71426 24.4109 8.46554 24.4109 -16.7237 24.9469 8.46554 24.9469 3.49775 GPRESSAVG: 39129000 -4.40884 26.5356 9.00976 24.6195 -17.3162 24.8284 9.22958 24.5711 4.08237 TIMING: 39129000 CPU: 4229.77, 0.00978199/step Wall: 4229.77, 0.00978199/step, 29.5389 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39129000 1891.4627 10504.1391 6850.9204 90.4023 -81206.2811 489.5706 0.0000 0.0000 24385.8874 -36993.8987 309.8990 -61379.7860 -36810.3854 310.5913 148.0669 155.4305 350282.9910 -5.9801 -5.8809 PRESSURE: 39129500 227.053 -244.701 -258.517 -244.701 52.7722 86.5549 -258.517 86.5549 306.875 GPRESSURE: 39129500 72.5258 -265.915 -277.408 -215.149 158.289 110.923 -15.0443 235.828 432.547 PRESSAVG: 39129500 88.0222 2.33943 16.6984 2.33943 -21.4543 -43.7291 16.6984 -43.7291 8.99797 GPRESSAVG: 39129500 86.009 1.15336 16.7527 0.426892 -20.1755 -43.5137 16.8954 -42.78 10.325 TIMING: 39129500 CPU: 4234.67, 0.00980079/step Wall: 4234.67, 0.00980079/step, 29.5943 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39129500 1959.9242 10338.4453 6936.8882 89.9326 -81410.8021 653.8433 0.0000 0.0000 24491.4725 -36940.2961 311.2408 -61431.7685 -36766.1785 310.4116 195.5665 221.1206 348996.7428 25.1886 25.3861 PRESSURE: 39130000 -405.867 -102.672 -69.8986 -102.672 -578.72 -214.148 -69.8986 -214.148 -35.7254 GPRESSURE: 39130000 -409.953 -82.874 -153.414 -50.6332 -498.678 -411.932 -46.0519 -212.376 -74.3893 PRESSAVG: 39130000 39.2295 -12.9848 3.07283 -12.9848 -27.1235 41.3118 3.07283 41.3118 8.97781 GPRESSAVG: 39130000 39.1092 -11.7325 3.89836 -13.5401 -26.651 41.1522 2.05907 42.785 9.20271 TIMING: 39130000 CPU: 4239.56, 0.00978661/step Wall: 4239.56, 0.00978661/step, 29.5501 hours remaining, 3794.250000 MB of memory 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 1905.9655 10401.9713 6903.6158 94.9456 -81259.5968 511.0904 0.0000 0.0000 24408.8745 -37033.1339 310.1912 -61442.0083 -36855.8764 310.3795 -340.1041 -327.6733 350744.7463 7.0279 7.2203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39130000 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: 39130500 591.669 107.844 -360.495 107.844 -241.094 424.707 -360.495 424.707 186.3 GPRESSURE: 39130500 346.063 257.725 -379.243 103.318 -4.1045 343.563 -206.76 335.465 213.485 PRESSAVG: 39130500 112.171 1.14675 -43.4686 1.14675 -87.8653 24.4659 -43.4686 24.4659 -19.1036 GPRESSAVG: 39130500 112.64 3.19648 -42.3865 1.32373 -87.3227 23.9088 -43.0241 23.1768 -20.1804 TIMING: 39130500 CPU: 4244.49, 0.00985407/step Wall: 4244.49, 0.00985407/step, 29.7524 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39130500 1876.1524 10399.7060 6941.6843 87.0397 -81522.1732 718.3395 0.0000 0.0000 24554.1494 -36945.1019 312.0373 -61499.2513 -36763.6101 310.8511 178.9582 185.1477 349687.2711 1.7340 1.7122 LDB: ============= START OF LOAD BALANCING ============== 4246.68 LDB: ============== END OF LOAD BALANCING =============== 4246.68 LDB: =============== DONE WITH MIGRATION ================ 4246.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4247.08 LDB: Largest compute 2653 load 0.043302 is 13.1% of average load 0.330856 LDB: Average compute 0.012480 is 3.8% of average load 0.330856 LDB: TIME 4247.08 LOAD: AVG 0.330856 MAX 0.359136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4247.08 LOAD: AVG 0.330856 MAX 0.359136 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4247.08 LOAD: AVG 0.330856 MAX 0.350281 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4247.09 LDB: =============== DONE WITH MIGRATION ================ 4247.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39131000 342.827 316.842 -173.508 316.842 202.557 -206.147 -173.508 -206.147 832.287 GPRESSURE: 39131000 382.323 280.792 -231.876 303.749 335.395 -263.259 -134.727 -190.028 798.545 PRESSAVG: 39131000 76.0315 15.5953 -32.1576 15.5953 -51.2093 -30.7848 -32.1576 -30.7848 -9.09661 GPRESSAVG: 39131000 77.3541 13.688 -33.1783 16.0765 -48.6161 -29.5701 -31.1898 -30.4904 -9.45448 TIMING: 39131000 CPU: 4249.4, 0.00983031/step Wall: 4249.4, 0.00983031/step, 29.6794 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39131000 1900.2228 10314.5302 6940.5560 89.2017 -81263.8967 517.3710 0.0000 0.0000 24596.8627 -36905.1523 312.5801 -61502.0150 -36722.3693 311.3120 459.2238 505.4210 349989.8416 5.2418 6.4278 PRESSURE: 39131500 -48.903 126.731 -207.336 126.731 -260.091 124.394 -207.336 124.394 160.219 GPRESSURE: 39131500 67.7772 152.52 -307.901 49.4466 -352.288 46.1463 -251.964 97.7401 233.973 PRESSAVG: 39131500 25.9015 -9.31377 -14.8544 -9.31377 -35.8227 23.0835 -14.8544 23.0835 6.75089 GPRESSAVG: 39131500 26.2849 -8.23353 -13.2244 -9.45419 -35.5501 21.623 -15.4815 23.9817 5.98818 TIMING: 39131500 CPU: 4254.27, 0.00973223/step Wall: 4254.27, 0.00973223/step, 29.3819 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39131500 1886.7327 10418.6195 6889.6376 90.9982 -81520.9886 682.5131 0.0000 0.0000 24618.1368 -36934.3506 312.8505 -61552.4875 -36750.0302 310.2683 -49.5916 -16.8460 350717.1521 -1.0568 -1.0923 PRESSURE: 39132000 151.666 57.1093 -501.244 57.1093 -46.47 100.911 -501.244 100.911 -98.8076 GPRESSURE: 39132000 350.127 -16.1004 -598.307 22.6773 -87.0452 217.522 -190.01 115.732 -212.952 PRESSAVG: 39132000 27.9389 6.03885 -34.5127 6.03885 -54.0475 41.4351 -34.5127 41.4351 -50.2193 GPRESSAVG: 39132000 28.0934 4.51513 -34.8539 6.60079 -53.8943 44.0705 -35.1604 40.3838 -48.7652 TIMING: 39132000 CPU: 4259.18, 0.00981891/step Wall: 4259.18, 0.00981891/step, 29.6422 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39132000 1947.1996 10465.3888 6896.4299 82.3862 -81402.7776 720.5744 0.0000 0.0000 24580.8172 -36709.9816 312.3762 -61290.7988 -36533.6770 310.4356 2.1295 16.7099 351491.0459 -25.4426 -24.8554 LDB: ============= START OF LOAD BALANCING ============== 4262.34 LDB: ============== END OF LOAD BALANCING =============== 4262.34 LDB: =============== DONE WITH MIGRATION ================ 4262.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4262.73 LDB: Largest compute 2528 load 0.044088 is 13.3% of average load 0.330250 LDB: Average compute 0.012454 is 3.8% of average load 0.330250 LDB: TIME 4262.73 LOAD: AVG 0.33025 MAX 0.355399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4262.73 LOAD: AVG 0.33025 MAX 0.355399 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4262.73 LOAD: AVG 0.33025 MAX 0.349637 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4262.73 LDB: =============== DONE WITH MIGRATION ================ 4262.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39132500 -326.476 186.324 77.3687 186.324 -515.421 -32.7403 77.3687 -32.7403 -139.932 GPRESSURE: 39132500 -192.67 59.721 80.8288 247.465 -374.533 -79.6407 154.317 22.6987 -278.729 PRESSAVG: 39132500 -4.52571 1.44245 -35.8432 1.44245 -1.46211 41.3645 -35.8432 41.3645 26.8362 GPRESSAVG: 39132500 -5.87591 2.20837 -33.2469 1.12733 -0.207739 41.7368 -37.6424 42.0811 26.1188 TIMING: 39132500 CPU: 4264.06, 0.00976364/step Wall: 4264.06, 0.00976364/step, 29.474 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39132500 1949.0154 10594.0054 6901.9370 82.8647 -81346.4533 659.9905 0.0000 0.0000 24341.1570 -36817.4834 309.3306 -61158.6404 -36657.7196 311.6432 -327.2764 -281.9774 349139.4283 6.9495 6.6784 PRESSURE: 39133000 -55.529 421.611 155.888 421.611 176.957 -116.275 155.888 -116.275 -227.765 GPRESSURE: 39133000 119.791 278.472 143.089 474.23 179.01 -149.738 39.5437 -122.885 -392.073 PRESSAVG: 39133000 54.9366 -30.3389 19.2541 -30.3389 -8.81717 45.7706 19.2541 45.7706 31.8927 GPRESSAVG: 39133000 53.6552 -33.1366 18.9813 -28.0888 -9.15383 44.9389 21.0308 46.5234 31.7116 TIMING: 39133000 CPU: 4268.95, 0.00977926/step Wall: 4268.95, 0.00977926/step, 29.5198 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39133000 1964.5423 10425.4641 6888.8105 103.9436 -81264.1782 533.9356 0.0000 0.0000 24479.5725 -36867.9097 311.0896 -61347.4822 -36689.2054 311.8390 -35.4457 -31.0906 349586.7684 26.0041 25.4043 PRESSURE: 39133500 144.397 -122.313 -228.647 -122.313 -383.372 -120.234 -228.647 -120.234 261.562 GPRESSURE: 39133500 0.827182 -112.984 -174.567 -265.688 -252.353 -82.2146 53.7279 -135.991 357.814 PRESSAVG: 39133500 -37.5191 43.6426 -11.1207 43.6426 -17.0706 -48.853 -11.1207 -48.853 24.2373 GPRESSAVG: 39133500 -37.4577 45.8135 -11.1221 43.5886 -16.2622 -47.962 -11.3321 -50.5878 25.2958 TIMING: 39133500 CPU: 4273.84, 0.00978877/step Wall: 4273.84, 0.00978877/step, 29.5471 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39133500 1931.5139 10509.3672 6905.7019 87.4024 -81143.5780 574.6401 0.0000 0.0000 24539.1550 -36595.7974 311.8468 -61134.9525 -36420.8425 311.6316 7.5290 35.4294 350109.0961 -10.1175 -9.4747 LDB: ============= START OF LOAD BALANCING ============== 4277.99 LDB: ============== END OF LOAD BALANCING =============== 4277.99 LDB: =============== DONE WITH MIGRATION ================ 4277.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4278.38 LDB: Largest compute 2528 load 0.042968 is 13.0% of average load 0.329682 LDB: Average compute 0.012494 is 3.8% of average load 0.329682 LDB: TIME 4278.39 LOAD: AVG 0.329682 MAX 0.357625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4278.39 LOAD: AVG 0.329682 MAX 0.357625 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4278.39 LOAD: AVG 0.329682 MAX 0.349101 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4278.39 LDB: =============== DONE WITH MIGRATION ================ 4278.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39134000 323.901 -90.6221 83.4421 -90.6221 205.595 -147.501 83.4421 -147.501 248.301 GPRESSURE: 39134000 332.209 22.5209 1.69649 31.1672 233.054 -277.478 127.187 -168.996 318.706 PRESSAVG: 39134000 35.297 -36.8696 -25.058 -36.8696 14.2254 11.9264 -25.058 11.9264 -16.3695 GPRESSAVG: 39134000 33.7478 -38.8882 -24.3098 -39.1779 15.1293 12.4968 -25.6225 11.3338 -16.2781 TIMING: 39134000 CPU: 4278.75, 0.0098226/step Wall: 4278.75, 0.0098226/step, 29.6479 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39134000 1935.9366 10442.9190 6931.9279 93.3031 -81183.1537 755.1894 0.0000 0.0000 24353.6114 -36670.2663 309.4889 -61023.8777 -36488.9088 312.1103 259.2654 294.6562 349255.2087 11.0509 10.8664 PRESSURE: 39134500 -115.424 196.872 154.298 196.872 -568.916 -56.0455 154.298 -56.0455 -409.364 GPRESSURE: 39134500 24.8023 63.462 83.7184 140.652 -621.761 -36.6767 44.2937 -21.6901 -404.777 PRESSAVG: 39134500 13.6295 -39.7598 -11.7907 -39.7598 -49.4045 40.8009 -11.7907 40.8009 11.5222 GPRESSAVG: 39134500 14.0607 -37.9581 -11.0791 -38.1611 -47.7407 41.8177 -11.3283 39.9786 12.1099 TIMING: 39134500 CPU: 4283.65, 0.00979373/step Wall: 4283.65, 0.00979373/step, 29.5594 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39134500 1940.5502 10522.0813 6860.0954 95.2405 -81384.1217 560.0080 0.0000 0.0000 24529.4791 -36876.6672 311.7238 -61406.1462 -36697.1951 312.1491 -364.5681 -333.9122 351314.6079 -8.0843 -7.1901 PRESSURE: 39135000 -762.434 -233.087 190 -233.087 62.4911 482.989 190 482.989 -425.186 GPRESSURE: 39135000 -600.467 -309.228 261.272 -53.128 67.3675 419.523 10.0577 242.448 -467.604 PRESSAVG: 39135000 -65.5137 14.9625 16.0656 14.9625 40.4506 -11.3816 16.0656 -11.3816 -13.4408 GPRESSAVG: 39135000 -63.7196 14.244 15.4368 15.525 39.4697 -12.4883 17.2958 -12.8467 -15.5166 TIMING: 39135000 CPU: 4288.55, 0.00980542/step Wall: 4288.55, 0.00980542/step, 29.5933 hours remaining, 3794.250000 MB of memory 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 1930.1114 10412.8799 6918.0856 103.4329 -81397.7760 552.9810 0.0000 0.0000 24250.9691 -37229.3161 308.1845 -61480.2852 -37059.6367 310.8271 -375.0427 -333.5677 350707.0011 -12.8346 -13.2555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39135000 WRITING COORDINATES TO DCD FILE AT STEP 39135000 WRITING COORDINATES TO RESTART FILE AT STEP 39135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39135000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4293.69 LDB: ============== END OF LOAD BALANCING =============== 4293.69 LDB: =============== DONE WITH MIGRATION ================ 4293.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4294.08 LDB: Largest compute 2465 load 0.042727 is 12.9% of average load 0.332312 LDB: Average compute 0.012509 is 3.8% of average load 0.332312 LDB: TIME 4294.09 LOAD: AVG 0.332312 MAX 0.36149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4294.09 LOAD: AVG 0.332312 MAX 0.36149 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4294.09 LOAD: AVG 0.332312 MAX 0.352029 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4294.09 LDB: =============== DONE WITH MIGRATION ================ 4294.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39135500 -12.7877 -16.1715 97.6455 -16.1715 744.534 -174.591 97.6455 -174.591 357.818 GPRESSURE: 39135500 36.429 64.8738 177.116 -219.147 698.06 -155.163 192.447 -30.3309 355.494 PRESSAVG: 39135500 -60.2416 -6.51375 -64.443 -6.51375 37.2908 -13.5143 -64.443 -13.5143 -8.10848 GPRESSAVG: 39135500 -60.7006 -5.47618 -63.3321 -7.11705 35.2881 -12.1627 -64.1218 -11.5226 -5.92499 TIMING: 39135500 CPU: 4293.48, 0.00984941/step Wall: 4293.48, 0.00984941/step, 29.7247 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39135500 1871.3974 10359.9240 6941.4479 88.9954 -81687.6533 759.3766 0.0000 0.0000 24477.3817 -37189.1304 311.0618 -61666.5121 -37012.9497 310.1033 363.1882 363.3276 348234.8378 -10.3531 -10.4458 PRESSURE: 39136000 -818.558 -221.385 140.389 -221.385 -95.7593 -130.327 140.389 -130.327 -202.907 GPRESSURE: 39136000 -703.311 -120.453 117.184 -23.3434 -140.585 -111.69 44.7792 -123.661 -190.877 PRESSAVG: 39136000 36.1175 -3.62515 33.1085 -3.62515 2.63056 -51.6247 33.1085 -51.6247 34.0505 GPRESSAVG: 39136000 35.0781 -3.76682 33.2786 -2.09662 2.95512 -50.6843 33.4018 -52.2085 31.5211 TIMING: 39136000 CPU: 4298.4, 0.00985121/step Wall: 4298.4, 0.00985121/step, 29.7288 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39136000 1936.9186 10433.2385 6908.1702 109.6927 -81143.0535 322.6888 0.0000 0.0000 24303.6305 -37128.7141 308.8537 -61432.3446 -36948.6786 310.7879 -372.4080 -344.9245 349278.4559 24.2662 23.1848 PRESSURE: 39136500 356.091 208.111 235.648 208.111 87.1146 -493.293 235.648 -493.293 33.5622 GPRESSURE: 39136500 192.91 145.059 248.775 192.682 320.803 -416.415 265.759 -666.453 -1.11789 PRESSAVG: 39136500 4.80869 21.9193 48.1783 21.9193 10.6283 -3.51992 48.1783 -3.51992 1.51502 GPRESSAVG: 39136500 4.30034 23.7115 48.8781 21.0391 10.0468 -2.27908 48.9701 -4.14216 1.77588 TIMING: 39136500 CPU: 4303.3, 0.0097921/step Wall: 4303.3, 0.0097921/step, 29.549 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39136500 1911.2247 10353.7293 6892.2819 89.4786 -81724.0682 785.7506 0.0000 0.0000 24435.6393 -37255.9637 310.5313 -61691.6030 -37068.5047 309.9344 158.9227 170.8650 348392.6663 5.6507 5.3744 LDB: ============= START OF LOAD BALANCING ============== 4309.41 LDB: ============== END OF LOAD BALANCING =============== 4309.41 LDB: =============== DONE WITH MIGRATION ================ 4309.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4309.81 LDB: Largest compute 2528 load 0.043831 is 13.2% of average load 0.332201 LDB: Average compute 0.012508 is 3.8% of average load 0.332201 LDB: TIME 4309.81 LOAD: AVG 0.332201 MAX 0.362914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4309.81 LOAD: AVG 0.332201 MAX 0.362914 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4309.82 LOAD: AVG 0.332201 MAX 0.351902 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4309.82 LDB: =============== DONE WITH MIGRATION ================ 4309.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39137000 151.174 5.43283 -3.35248 5.43283 -44.5901 35.0945 -3.35248 35.0945 232.006 GPRESSURE: 39137000 311.92 -67.9357 -88.9386 -18.6977 -141.482 -77.3481 -67.5991 114.956 204.909 PRESSAVG: 39137000 34.4133 -36.9821 -32.8086 -36.9821 13.3329 9.64343 -32.8086 9.64343 4.32774 GPRESSAVG: 39137000 32.8352 -37.7341 -34.1009 -37.0677 12.7906 9.25192 -31.6599 11.7534 4.98448 TIMING: 39137000 CPU: 4308.22, 0.00983744/step Wall: 4308.22, 0.00983744/step, 29.6845 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39137000 1896.8867 10406.0082 6974.3372 87.1730 -81275.9317 532.7798 0.0000 0.0000 24340.3016 -37038.4452 309.3197 -61378.7468 -36859.4763 310.2779 112.8633 125.1157 349403.9716 17.3580 16.8701 PRESSURE: 39137500 3.68603 -76.445 73.4536 -76.445 613.507 131.306 73.4536 131.306 -1008.33 GPRESSURE: 39137500 3.17557 -66.0412 149.962 -142.458 548.642 33.4998 -3.05903 144.723 -937.471 PRESSAVG: 39137500 -6.84046 -3.46145 -4.10099 -3.46145 -9.92035 26.8874 -4.10099 26.8874 -15.3408 GPRESSAVG: 39137500 -8.18474 -4.60008 -2.81713 -2.35514 -8.22974 27.937 -3.90261 27.106 -14.5082 TIMING: 39137500 CPU: 4313.1, 0.00976223/step Wall: 4313.1, 0.00976223/step, 29.4562 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39137500 1892.2501 10380.0368 6933.9730 93.9221 -81459.8986 551.4786 0.0000 0.0000 24716.3980 -36891.8400 314.0992 -61608.2380 -36709.2434 310.3702 -130.3806 -128.5513 351185.1241 -10.7005 -10.3076 PRESSURE: 39138000 -130.399 38.643 -421.448 38.643 61.5938 217.593 -421.448 217.593 264.374 GPRESSURE: 39138000 34.7165 29.818 -474.798 113.395 17.2628 86.0685 -435.378 110.732 229.183 PRESSAVG: 39138000 52.2965 -7.63549 -21.3422 -7.63549 -0.67262 -64.1856 -21.3422 -64.1856 26.4941 GPRESSAVG: 39138000 53.4489 -5.55572 -23.1743 -8.27559 -0.0125676 -64.1393 -21.0209 -64.8737 26.4719 TIMING: 39138000 CPU: 4318.01, 0.0098107/step Wall: 4318.01, 0.0098107/step, 29.6011 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39138000 1862.5947 10485.4505 6894.3962 81.6763 -81373.6137 537.1958 0.0000 0.0000 24476.9793 -37035.3209 311.0566 -61512.3002 -36863.1550 311.4725 65.1895 93.7209 350913.0221 26.0393 26.6361 PRESSURE: 39138500 61.3552 -248.744 -232.942 -248.744 -132.305 354.833 -232.942 354.833 122.547 GPRESSURE: 39138500 107.59 -311.585 -256.447 -156.252 -63.1075 415.808 -245.827 193.136 140.198 PRESSAVG: 39138500 107.914 -30.8664 -52.0717 -30.8664 -96.2576 -44.1009 -52.0717 -44.1009 11.0656 GPRESSAVG: 39138500 109.511 -31.7216 -51.7266 -30.6786 -95.5951 -42.9049 -52.8537 -42.9627 11.6066 TIMING: 39138500 CPU: 4322.92, 0.00982315/step Wall: 4322.92, 0.00982315/step, 29.6373 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39138500 1904.8109 10429.4853 6902.7554 94.1854 -81161.4523 438.6199 0.0000 0.0000 24352.5686 -37039.0269 309.4756 -61391.5955 -36861.5314 310.6785 17.1990 61.5603 349357.5724 7.5741 8.5073 LDB: ============= START OF LOAD BALANCING ============== 4325.11 LDB: ============== END OF LOAD BALANCING =============== 4325.11 LDB: =============== DONE WITH MIGRATION ================ 4325.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4325.5 LDB: Largest compute 100 load 0.042375 is 12.8% of average load 0.330088 LDB: Average compute 0.012516 is 3.8% of average load 0.330088 LDB: TIME 4325.5 LOAD: AVG 0.330088 MAX 0.363138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4325.5 LOAD: AVG 0.330088 MAX 0.363138 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4325.5 LOAD: AVG 0.330088 MAX 0.349188 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4325.51 LDB: =============== DONE WITH MIGRATION ================ 4325.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39139000 -1.88262 -68.7306 109.972 -68.7306 -294.346 -69.6289 109.972 -69.6289 234.664 GPRESSURE: 39139000 86.5755 -101.247 10.3624 -15.0352 -314.442 88.7859 129.922 2.56756 275.019 PRESSAVG: 39139000 34.8582 2.44485 -19.9991 2.44485 -32.2668 7.60475 -19.9991 7.60475 -0.0934407 GPRESSAVG: 39139000 35.4896 2.5187 -21.2399 2.2035 -28.3397 8.79639 -19.2205 8.45719 1.93775 TIMING: 39139000 CPU: 4327.83, 0.00982368/step Wall: 4327.83, 0.00982368/step, 29.6375 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39139000 1906.7295 10350.6784 6917.8486 99.5915 -81234.3950 551.4302 0.0000 0.0000 24292.7235 -37115.3934 308.7151 -61408.1169 -36940.0947 310.1236 -20.5214 15.7173 349249.0749 0.8327 3.0292 PRESSURE: 39139500 318.717 -208.013 202.724 -208.013 -419.114 -138.157 202.724 -138.157 -111.655 GPRESSURE: 39139500 387.535 -124.497 176.52 -238.054 -347.369 -192.574 50.7866 79.4845 -241.105 PRESSAVG: 39139500 21.4813 -4.74703 -31.8698 -4.74703 -40.289 0.0857593 -31.8698 0.0857593 25.9759 GPRESSAVG: 39139500 23.0765 -4.39373 -32.3228 -5.63995 -42.7629 1.44945 -31.7328 -0.0969777 27.8854 TIMING: 39139500 CPU: 4332.72, 0.00979202/step Wall: 4332.72, 0.00979202/step, 29.5406 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39139500 1884.9597 10524.5285 6897.1056 93.7723 -81563.7645 491.2069 0.0000 0.0000 24593.4130 -37078.7785 312.5363 -61672.1915 -36903.6238 310.3785 -70.6842 -66.9795 349656.7736 2.3894 2.7330 WRITING COORDINATES TO DCD FILE AT STEP 39140000 WRITING COORDINATES TO RESTART FILE AT STEP 39140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39140000 -308.859 -250.708 -536.265 -250.708 -207.963 -209.198 -536.265 -209.198 -419.885 GPRESSURE: 39140000 -221.811 -218.019 -469.984 -206.631 -324.113 -100.973 -449.482 -79.7735 -328.445 PRESSAVG: 39140000 16.4226 -6.97167 10.6708 -6.97167 -35.7337 -50.5579 10.6708 -50.5579 -39.1727 GPRESSAVG: 39140000 17.0891 -8.34439 8.88985 -7.96606 -35.3127 -51.5336 9.70036 -50.464 -37.9843 TIMING: 39140000 CPU: 4337.76, 0.01007/step Wall: 4337.76, 0.01007/step, 30.3779 hours remaining, 3794.250000 MB of memory 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 1857.7817 10361.3493 6914.9181 95.5643 -81652.8837 650.8904 0.0000 0.0000 24294.5565 -37477.8234 308.7384 -61772.3798 -37312.3288 309.4409 -312.2356 -291.4561 349151.5197 -19.4946 -18.7360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39140000 WRITING VELOCITIES TO RESTART FILE AT STEP 39140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4340.94 LDB: ============== END OF LOAD BALANCING =============== 4340.94 LDB: =============== DONE WITH MIGRATION ================ 4340.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4341.33 LDB: Largest compute 2465 load 0.043015 is 13.0% of average load 0.330968 LDB: Average compute 0.012496 is 3.8% of average load 0.330968 LDB: TIME 4341.34 LOAD: AVG 0.330968 MAX 0.356444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4341.34 LOAD: AVG 0.330968 MAX 0.356444 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4341.34 LOAD: AVG 0.330968 MAX 0.350189 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4341.35 LDB: =============== DONE WITH MIGRATION ================ 4341.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39140500 -269.036 95.1566 -143.166 95.1566 -699.987 -138.89 -143.166 -138.89 -380.981 GPRESSURE: 39140500 -215.575 223.806 36.7238 77.0989 -679.586 -30.8133 -144.546 -275.234 -406.136 PRESSAVG: 39140500 28.5749 -2.34271 -30.5357 -2.34271 20.0461 -5.9551 -30.5357 -5.9551 -0.365101 GPRESSAVG: 39140500 30.2586 -1.94712 -29.3238 -3.20072 20.8668 -4.65342 -28.6513 -6.00308 -1.81078 TIMING: 39140500 CPU: 4342.65, 0.00978097/step Wall: 4342.65, 0.00978097/step, 29.5046 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39140500 1928.0694 10381.4624 6940.6385 95.8189 -81216.1075 433.8298 0.0000 0.0000 24118.0069 -37318.2816 306.4948 -61436.2886 -37147.7546 308.1371 -450.0014 -433.7657 349802.1970 16.0853 16.4382 PRESSURE: 39141000 -155.104 -226.536 -79.2551 -226.536 -879.088 -74.5218 -79.2551 -74.5218 -206.056 GPRESSURE: 39141000 -271.137 -255.321 -124.922 -344.28 -642.609 -116.892 -203.514 -10.9863 -222.097 PRESSAVG: 39141000 -14.1521 -18.486 30.6486 -18.486 -8.2155 -52.9419 30.6486 -52.9419 -3.87974 GPRESSAVG: 39141000 -14.9412 -17.8079 32.9242 -18.886 -6.41886 -55.2603 28.0602 -51.9902 -3.55025 TIMING: 39141000 CPU: 4347.52, 0.00973554/step Wall: 4347.52, 0.00973554/step, 29.3662 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39141000 1952.4820 10597.6815 6925.3225 89.0222 -81158.3127 453.5813 0.0000 0.0000 24204.9351 -36935.2881 307.5995 -61140.2233 -36771.2925 309.8466 -413.4161 -378.6145 350261.8255 -8.7491 -8.3034 PRESSURE: 39141500 -296.174 2.32273 -66.457 2.32273 -211.733 -34.596 -66.457 -34.596 -488.192 GPRESSURE: 39141500 -243.684 -292.867 -54.7661 -9.55118 -308.48 -55.9109 -124.46 -68.0703 -457.624 PRESSAVG: 39141500 27.0787 -33.0225 -56.4442 -33.0225 32.4684 -40.4674 -56.4442 -40.4674 28.3382 GPRESSAVG: 39141500 29.1848 -32.5023 -58.6402 -33.6839 34.13 -40.7486 -56.0227 -38.3967 30.2256 TIMING: 39141500 CPU: 4352.4, 0.00976217/step Wall: 4352.4, 0.00976217/step, 29.4451 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39141500 1941.5755 10393.3327 6946.9974 101.9347 -81583.4861 515.4431 0.0000 0.0000 24539.2148 -37144.9879 311.8475 -61684.2027 -36968.0198 310.2158 -332.0328 -336.5964 349966.9404 29.2951 31.1801 LDB: ============= START OF LOAD BALANCING ============== 4356.53 LDB: ============== END OF LOAD BALANCING =============== 4356.53 LDB: =============== DONE WITH MIGRATION ================ 4356.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4356.93 LDB: Largest compute 2465 load 0.040917 is 12.3% of average load 0.331442 LDB: Average compute 0.012508 is 3.8% of average load 0.331442 LDB: TIME 4356.93 LOAD: AVG 0.331442 MAX 0.354672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4356.93 LOAD: AVG 0.331442 MAX 0.354672 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4356.93 LOAD: AVG 0.331442 MAX 0.351174 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4356.94 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4356.94 PRESSURE: 39142000 -54.6524 -31.597 180.906 -31.597 680.985 -348.653 180.906 -348.653 -190.673 GPRESSURE: 39142000 -75.7315 47.9354 8.2836 -214.231 680.145 -408.437 224.006 -355.744 -160.788 PRESSAVG: 39142000 -18.728 -23.7468 15.976 -23.7468 -0.224858 -16.0701 15.976 -16.0701 8.5419 GPRESSAVG: 39142000 -20.1596 -23.4071 18.8794 -25.739 -0.711256 -17.4479 15.8699 -13.7346 8.80666 TIMING: 39142000 CPU: 4357.29, 0.00977532/step Wall: 4357.29, 0.00977532/step, 29.4835 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39142000 1920.3337 10469.4509 6928.2327 92.7773 -81400.8210 614.7355 0.0000 0.0000 24459.2194 -36916.0714 310.8309 -61375.2907 -36729.7835 310.8539 145.2200 147.8749 349547.3055 -3.4703 -4.0214 PRESSURE: 39142500 485.805 -2.21913 -476.215 -2.21913 -86.7228 -104.719 -476.215 -104.719 -809.803 GPRESSURE: 39142500 425.978 -54.4196 -386.526 -15.7537 -242.546 -11.5777 -487.798 -216.13 -546.809 PRESSAVG: 39142500 -18.038 9.40471 -19.7459 9.40471 -15.3883 -92.5146 -19.7459 -92.5146 -14.9019 GPRESSAVG: 39142500 -19.6714 5.85379 -18.681 11.464 -15.6501 -92.3699 -21.6036 -93.4548 -14.3309 TIMING: 39142500 CPU: 4362.13, 0.00968766/step Wall: 4362.13, 0.00968766/step, 29.2177 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39142500 1921.6324 10336.0425 6976.0304 98.7717 -81297.0419 505.0732 0.0000 0.0000 24380.1121 -37079.3795 309.8256 -61459.4917 -36902.7893 310.6814 -136.9067 -121.1257 350039.3873 -16.1094 -16.5508 PRESSURE: 39143000 -213.512 285.444 28.4145 285.444 219.534 323.907 28.4145 323.907 -9.34006 GPRESSURE: 39143000 -65.1133 172.034 -97.2271 224.668 92.2643 397.023 82.3051 222.797 -12.263 PRESSAVG: 39143000 7.99718 -41.1259 -52.2395 -41.1259 47.1051 10.6456 -52.2395 10.6456 -32.279 GPRESSAVG: 39143000 7.87728 -42.333 -52.9093 -43.0159 47.8862 11.7098 -50.9731 11.9012 -30.588 TIMING: 39143000 CPU: 4367, 0.00974695/step Wall: 4367, 0.00974695/step, 29.3952 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39143000 1918.1909 10287.3105 6895.9615 102.2858 -81383.4034 574.9994 0.0000 0.0000 24460.4558 -37144.1995 310.8467 -61604.6553 -36964.9749 310.3201 -1.1061 4.9627 349843.8010 7.6077 8.3918 LDB: ============= START OF LOAD BALANCING ============== 4372.12 LDB: ============== END OF LOAD BALANCING =============== 4372.12 LDB: =============== DONE WITH MIGRATION ================ 4372.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4372.51 LDB: Largest compute 2465 load 0.042117 is 12.8% of average load 0.329287 LDB: Average compute 0.012417 is 3.8% of average load 0.329287 LDB: TIME 4372.51 LOAD: AVG 0.329287 MAX 0.36019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4372.51 LOAD: AVG 0.329287 MAX 0.36019 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4372.52 LOAD: AVG 0.329287 MAX 0.348551 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4372.52 LDB: =============== DONE WITH MIGRATION ================ 4372.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39143500 -1031.1 98.6513 18.3923 98.6513 -714.627 -350.873 18.3923 -350.873 -476.726 GPRESSURE: 39143500 -840.733 22.5719 65.4635 231.216 -705.055 -310.962 -41.047 -333.401 -541.39 PRESSAVG: 39143500 18.1823 20.9683 -15.6362 20.9683 -12.1278 7.1808 -15.6362 7.1808 -9.7213 GPRESSAVG: 39143500 16.6308 19.6395 -16.701 20.7769 -11.4758 8.08439 -15.2278 5.37745 -10.9631 TIMING: 39143500 CPU: 4371.89, 0.00977897/step Wall: 4371.89, 0.00977897/step, 29.4904 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39143500 1866.3507 10429.9138 6930.9121 87.4551 -80943.8804 204.4854 0.0000 0.0000 24422.8233 -37001.9399 310.3684 -61424.7633 -36820.9858 310.3097 -740.8178 -695.7262 351209.9354 -1.2223 -1.9360 PRESSURE: 39144000 623.745 269.792 -27.7768 269.792 -156.059 -170.995 -27.7768 -170.995 -197.295 GPRESSURE: 39144000 523.193 165.29 44.7117 316.6 0.264367 -64.8309 162.457 -77.1419 -210.682 PRESSAVG: 39144000 -31.3378 -25.8214 -20.0386 -25.8214 17.746 -13.0823 -20.0386 -13.0823 23.8316 GPRESSAVG: 39144000 -31.7383 -24.0547 -20.9867 -25.7156 18.2896 -10.7769 -19.2372 -13.6375 23.2796 TIMING: 39144000 CPU: 4376.77, 0.00975073/step Wall: 4376.77, 0.00975073/step, 29.4039 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39144000 1905.6250 10297.0359 6901.1985 84.5073 -81239.5641 661.6799 0.0000 0.0000 24277.5252 -37111.9923 308.5219 -61389.5175 -36938.8776 309.3665 90.1302 104.2586 350810.0697 3.4133 3.2770 PRESSURE: 39144500 193.263 -111.196 95.1317 -111.196 372.613 -216.183 95.1317 -216.183 1139.48 GPRESSURE: 39144500 259.558 -95.6289 -3.02197 -86.2257 546.344 -266.93 33.9346 12.8297 970.578 PRESSAVG: 39144500 55.0083 -30.5884 -35.1018 -30.5884 -20.3186 -19.6568 -35.1018 -19.6568 14.9077 GPRESSAVG: 39144500 55.9035 -31.1045 -33.1855 -27.8596 -21.3227 -19.4676 -33.6881 -18.8299 15.4227 TIMING: 39144500 CPU: 4381.62, 0.00970171/step Wall: 4381.62, 0.00970171/step, 29.2547 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39144500 1900.9394 10447.8816 6928.7193 85.8060 -81095.2872 581.6220 0.0000 0.0000 24573.1376 -36577.1813 312.2786 -61150.3190 -36402.0239 311.0867 568.4521 592.1597 349297.8496 16.5324 16.6678 LDB: ============= START OF LOAD BALANCING ============== 4387.73 LDB: ============== END OF LOAD BALANCING =============== 4387.73 LDB: =============== DONE WITH MIGRATION ================ 4387.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4388.12 LDB: Largest compute 2522 load 0.041694 is 12.7% of average load 0.328934 LDB: Average compute 0.012445 is 3.8% of average load 0.328934 LDB: TIME 4388.12 LOAD: AVG 0.328934 MAX 0.364724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4388.12 LOAD: AVG 0.328934 MAX 0.364724 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4388.12 LOAD: AVG 0.328934 MAX 0.348494 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4388.13 LDB: =============== DONE WITH MIGRATION ================ 4388.13 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 382.888 -55.74 103.136 -55.74 -69.2738 -14.6849 103.136 -14.6849 -300.444 GPRESSURE: 39145000 356.685 -11.3313 193.297 -1.24372 -86.5758 148.835 232.244 -165.467 -241.957 PRESSAVG: 39145000 -61.4298 -6.37722 34.7937 -6.37722 76.2655 42.5142 34.7937 42.5142 -10.3529 GPRESSAVG: 39145000 -61.7875 -4.60656 34.3161 -7.38464 75.2882 40.7255 33.3505 42.4922 -10.3737 TIMING: 39145000 CPU: 4386.53, 0.00982623/step Wall: 4386.53, 0.00982623/step, 29.6288 hours remaining, 3794.250000 MB of memory 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 1912.3872 10451.0217 6902.1355 96.9681 -80956.2091 386.9302 0.0000 0.0000 24502.1148 -36704.6517 311.3761 -61206.7665 -36533.4944 312.0763 4.3901 9.3840 351074.9577 1.4943 1.0423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39145000 PRESSURE: 39145500 -168.431 -158.764 125.238 -158.764 23.8134 80.1395 125.238 80.1395 -168.255 GPRESSURE: 39145500 -182.852 -214.329 209.787 -200.66 -57.493 -64.4825 74.1169 123.149 -6.74369 PRESSAVG: 39145500 -52.5443 23.6123 2.66376 23.6123 -15.6988 -4.91731 2.66376 -4.91731 5.92357 GPRESSAVG: 39145500 -54.7963 22.7492 2.82377 22.3267 -15.6489 -4.91211 0.564091 -5.60638 6.29414 TIMING: 39145500 CPU: 4391.4, 0.0097368/step Wall: 4391.4, 0.0097368/step, 29.3578 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39145500 1889.3571 10579.7028 6845.4334 91.6204 -81350.8084 613.1972 0.0000 0.0000 24458.7970 -36872.7006 310.8256 -61331.4976 -36689.7584 311.4408 -104.2911 -82.3631 350323.1001 -20.7732 -21.3837 PRESSURE: 39146000 316.672 8.0615 299.343 8.0615 312.101 315.328 299.343 315.328 91.4807 GPRESSURE: 39146000 379.639 61.8073 231.376 -179.637 361.294 152.046 213.766 301.706 -30.8092 PRESSAVG: 39146000 -34.2088 60.5948 24.8202 60.5948 71.967 17.8035 24.8202 17.8035 0.569899 GPRESSAVG: 39146000 -33.389 61.7461 25.0543 61.6563 72.6712 16.5395 26.561 18.3125 -1.20509 TIMING: 39146000 CPU: 4396.26, 0.00971343/step Wall: 4396.26, 0.00971343/step, 29.286 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39146000 1899.4694 10463.3832 6944.3252 95.3940 -81229.2876 554.3926 0.0000 0.0000 24339.7117 -36932.6114 309.3122 -61272.3230 -36745.7708 310.6759 240.0845 236.7080 351256.8818 12.7760 12.6924 PRESSURE: 39146500 -611.095 -184.404 206.136 -184.404 -320.045 -232.995 206.136 -232.995 -85.4086 GPRESSURE: 39146500 -440.958 -151.868 101.926 -331.443 -406.86 -247.232 147.885 -388.265 -134.68 PRESSAVG: 39146500 19.8319 30.6688 -54.3203 30.6688 4.64891 -26.9797 -54.3203 -26.9797 4.76882 GPRESSAVG: 39146500 20.6958 31.2258 -55.7137 30.8659 4.93587 -26.4966 -51.2891 -27.7373 5.09195 TIMING: 39146500 CPU: 4401.13, 0.00973451/step Wall: 4401.13, 0.00973451/step, 29.3482 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39146500 1938.7013 10422.0026 6913.6700 100.6855 -81396.4328 656.4985 0.0000 0.0000 24226.4974 -37138.3775 307.8735 -61364.8750 -36970.4976 310.0836 -338.8494 -327.4994 351364.4586 9.7499 10.2412 LDB: ============= START OF LOAD BALANCING ============== 4403.32 LDB: ============== END OF LOAD BALANCING =============== 4403.32 LDB: =============== DONE WITH MIGRATION ================ 4403.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4403.71 LDB: Largest compute 2668 load 0.040231 is 12.2% of average load 0.330603 LDB: Average compute 0.012466 is 3.8% of average load 0.330603 LDB: TIME 4403.72 LOAD: AVG 0.330603 MAX 0.357012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4403.72 LOAD: AVG 0.330603 MAX 0.357012 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4403.72 LOAD: AVG 0.330603 MAX 0.349507 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4403.72 LDB: =============== DONE WITH MIGRATION ================ 4403.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39147000 586.118 290.1 -61.5923 290.1 -216.917 -41.9262 -61.5923 -41.9262 -119.893 GPRESSURE: 39147000 585.245 312.915 -165.496 35.8781 -188.036 2.05972 53.0387 -39.8889 -93.5116 PRESSAVG: 39147000 43.5331 34.2835 1.99657 34.2835 -34.5956 -2.26065 1.99657 -2.26065 -1.21582 GPRESSAVG: 39147000 42.8237 34.5655 0.829718 34.3836 -36.2429 -3.24945 3.35616 -1.05257 -0.559813 TIMING: 39147000 CPU: 4406.03, 0.0098188/step Wall: 4406.03, 0.00981881/step, 29.601 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39147000 1932.3208 10383.0872 6866.3382 87.3874 -81264.6166 549.6662 0.0000 0.0000 24238.7193 -37207.0975 308.0288 -61445.8168 -37034.6741 309.1150 83.1025 101.2326 349663.7792 2.5739 2.0070 PRESSURE: 39147500 191.732 -43.0428 -155.324 -43.0428 140.725 -16.7228 -155.324 -16.7228 49.6616 GPRESSURE: 39147500 245.417 -14.6954 -215.51 13.8255 153.839 -5.80449 -83.6371 -215.016 3.24336 PRESSAVG: 39147500 -14.891 -21.7139 2.83971 -21.7139 75.6704 -12.1802 2.83971 -12.1802 -15.0693 GPRESSAVG: 39147500 -16.3188 -22.6048 4.81927 -21.5718 74.7456 -12.6748 2.40854 -11.8892 -14.769 TIMING: 39147500 CPU: 4410.93, 0.00978998/step Wall: 4410.93, 0.00978998/step, 29.5127 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39147500 1908.0547 10308.5728 6906.1856 94.4752 -81299.0750 566.4917 0.0000 0.0000 24488.5246 -37026.7704 311.2034 -61515.2950 -36846.2618 309.4671 127.3729 134.1665 350433.1601 15.2367 14.5526 PRESSURE: 39148000 26.6113 -114.056 -385.644 -114.056 -256.364 -30.6547 -385.644 -30.6547 -323.744 GPRESSURE: 39148000 -59.7199 -128.169 -365.177 -360.436 -249.985 -58.0139 -354.925 -58.9549 -150.349 PRESSAVG: 39148000 10.737 -22.2625 -6.90125 -22.2625 1.70878 55.7154 -6.90125 55.7154 -14.7795 GPRESSAVG: 39148000 10.0885 -21.2623 -7.13478 -24.7777 0.91292 55.0834 -6.66826 57.1837 -14.5154 TIMING: 39148000 CPU: 4415.78, 0.00969097/step Wall: 4415.78, 0.00969098/step, 29.2129 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39148000 1914.6995 10306.7959 6932.7587 83.2093 -80996.2680 494.8214 0.0000 0.0000 24351.8859 -36912.0973 309.4669 -61263.9832 -36730.8816 310.5198 -184.4988 -153.3513 351857.0381 -0.7779 -1.1713 LDB: ============= START OF LOAD BALANCING ============== 4418.95 LDB: ============== END OF LOAD BALANCING =============== 4418.95 LDB: =============== DONE WITH MIGRATION ================ 4418.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4419.34 LDB: Largest compute 2463 load 0.043665 is 13.2% of average load 0.331127 LDB: Average compute 0.012471 is 3.8% of average load 0.331127 LDB: TIME 4419.35 LOAD: AVG 0.331127 MAX 0.357678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4419.35 LOAD: AVG 0.331127 MAX 0.357678 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4419.35 LOAD: AVG 0.331127 MAX 0.350534 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4419.35 LDB: =============== DONE WITH MIGRATION ================ 4419.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39148500 -338.74 -343.862 181.026 -343.862 360.695 45.1581 181.026 45.1581 -153.323 GPRESSURE: 39148500 -255.595 -406.504 150.864 -43.5233 227.436 254.498 121.927 83.4601 -0.881412 PRESSAVG: 39148500 -2.7365 -20.8356 -3.50496 -20.8356 -6.57175 31.5728 -3.50496 31.5728 13.3057 GPRESSAVG: 39148500 -2.06675 -22.155 -3.52649 -20.5864 -8.65952 33.2507 -4.23045 33.4094 14.8557 TIMING: 39148500 CPU: 4420.66, 0.00977618/step Wall: 4420.66, 0.00977618/step, 29.4684 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39148500 1891.3941 10437.8152 6836.3249 92.1017 -81473.9482 589.9604 0.0000 0.0000 24380.0705 -37246.2815 309.8251 -61626.3520 -37065.0886 309.8015 -43.7893 -9.6799 350236.2524 1.3325 1.3765 PRESSURE: 39149000 -488.549 29.8929 205.098 29.8929 -583.954 -177.735 205.098 -177.735 99.2953 GPRESSURE: 39149000 -487.701 70.2115 179.404 -225.216 -575.228 -58.3452 321.324 -188.731 107.459 PRESSAVG: 39149000 -28.8744 -72.1885 4.60164 -72.1885 41.9067 33.447 4.60164 33.447 1.08805 GPRESSAVG: 39149000 -30.4715 -71.2222 5.35649 -74.9624 42.2684 32.5852 4.03972 32.9915 1.14049 TIMING: 39149000 CPU: 4425.5, 0.00966744/step Wall: 4425.5, 0.00966744/step, 29.1393 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39149000 1918.1423 10442.5611 6839.3910 86.5593 -81373.4585 544.7387 0.0000 0.0000 24294.3167 -37247.7496 308.7353 -61542.0662 -37079.7670 309.1816 -324.4023 -318.4903 350170.8932 4.7068 4.3125 PRESSURE: 39149500 673.061 38.0454 136.211 38.0454 -160.393 127.224 136.211 127.224 -189.842 GPRESSURE: 39149500 561.183 -129.716 81.9213 -72.0133 -96.4655 39.1487 243.118 2.01491 -87.1171 PRESSAVG: 39149500 -52.7938 -35.5328 36.308 -35.5328 -7.49911 11.8341 36.308 11.8341 -6.4659 GPRESSAVG: 39149500 -51.7456 -34.7936 36.0306 -33.1778 -7.3789 11.7475 36.3886 11.5197 -7.6521 TIMING: 39149500 CPU: 4430.32, 0.00965564/step Wall: 4430.32, 0.00965564/step, 29.1024 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39149500 1884.4849 10443.1528 6882.2542 75.2934 -81784.4543 780.9286 0.0000 0.0000 24405.4507 -37312.8896 310.1476 -61718.3403 -37128.3584 309.0099 107.6086 125.8667 349767.9212 -22.2529 -22.2589 LDB: ============= START OF LOAD BALANCING ============== 4434.43 LDB: ============== END OF LOAD BALANCING =============== 4434.43 LDB: =============== DONE WITH MIGRATION ================ 4434.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4434.82 LDB: Largest compute 2652 load 0.041644 is 12.5% of average load 0.331946 LDB: Average compute 0.012466 is 3.8% of average load 0.331946 LDB: TIME 4434.83 LOAD: AVG 0.331946 MAX 0.359655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4434.83 LOAD: AVG 0.331946 MAX 0.359655 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4434.83 LOAD: AVG 0.331946 MAX 0.351581 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4434.83 LDB: =============== DONE WITH MIGRATION ================ 4434.83 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 PRESSURE: 39150000 -54.4151 -143.828 340.193 -143.828 20.4197 183.597 340.193 183.597 -380.474 GPRESSURE: 39150000 32.7185 -65.9508 175.807 -170.558 -164.457 343.65 318.152 2.2564 -202.788 PRESSAVG: 39150000 29.2869 -47.4209 33.7934 -47.4209 -52.6869 15.1724 33.7934 15.1724 26.1572 GPRESSAVG: 39150000 30.301 -48.6171 34.1462 -48.7738 -54.2698 15.9893 33.7913 15.0169 27.6942 TIMING: 39150000 CPU: 4435.18, 0.00970198/step Wall: 4435.18, 0.00970198/step, 29.2407 hours remaining, 3794.250000 MB of memory 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 1890.3967 10523.9687 6913.9968 89.2845 -81237.9102 568.5153 0.0000 0.0000 24256.2496 -36995.4985 308.2516 -61251.7482 -36826.2119 309.5623 -138.1565 -111.5091 350840.5691 0.9191 1.2418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39150000 WRITING VELOCITIES TO RESTART FILE AT STEP 39150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39150500 -322.664 -135.002 136.129 -135.002 48.0121 -93.9166 136.129 -93.9166 -618.7 GPRESSURE: 39150500 -296.701 -30.7793 31.7534 76.8949 61.1602 -91.6247 300.354 -163.91 -588.766 PRESSAVG: 39150500 67.0253 7.56595 117.013 7.56595 -15.5744 18.9005 117.013 18.9005 16.8641 GPRESSAVG: 39150500 66.7642 9.1033 115.84 6.91727 -15.6193 16.6004 119.514 20.1032 16.2944 TIMING: 39150500 CPU: 4440.04, 0.00972186/step Wall: 4440.04, 0.00972186/step, 29.2992 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39150500 1938.3191 10430.0432 6886.7831 81.7692 -81319.0144 612.6497 0.0000 0.0000 24423.0030 -36946.4470 310.3707 -61369.4500 -36765.6943 310.8222 -297.7840 -274.7690 351204.7081 22.7717 22.4797 PRESSURE: 39151000 -79.3812 200.853 -302.566 200.853 -410.61 -209.032 -302.566 -209.032 -324.486 GPRESSURE: 39151000 -235.536 55.7186 -384.35 291.826 -324.7 -230.682 -288.794 -214.568 -197.914 PRESSAVG: 39151000 -30.8069 -26.8321 1.67046 -26.8321 -34.7966 6.41791 1.67046 6.41791 -9.10611 GPRESSAVG: 39151000 -31.7968 -31.3166 -0.67559 -25.31 -35.6031 7.10872 2.95802 4.78694 -9.41328 TIMING: 39151000 CPU: 4444.91, 0.00973915/step Wall: 4444.91, 0.00973916/step, 29.35 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39151000 1897.4569 10480.6064 6813.6501 82.6140 -81484.2904 661.9027 0.0000 0.0000 24480.6042 -37067.4562 311.1027 -61548.0604 -36879.1964 309.9892 -271.4923 -252.7165 350675.3659 -24.9032 -25.6044 LDB: ============= START OF LOAD BALANCING ============== 4450 LDB: ============== END OF LOAD BALANCING =============== 4450 LDB: =============== DONE WITH MIGRATION ================ 4450 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4450.39 LDB: Largest compute 2570 load 0.040680 is 12.3% of average load 0.331148 LDB: Average compute 0.012448 is 3.8% of average load 0.331148 LDB: TIME 4450.4 LOAD: AVG 0.331148 MAX 0.358598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4450.4 LOAD: AVG 0.331148 MAX 0.358598 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4450.4 LOAD: AVG 0.331148 MAX 0.349919 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4450.4 LDB: =============== DONE WITH MIGRATION ================ 4450.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39151500 -422.016 263.799 33.0482 263.799 -564.977 -300.666 33.0482 -300.666 363.131 GPRESSURE: 39151500 -278.177 109.404 36.1591 49.3504 -403.463 -157.012 172.712 -242.18 168.669 PRESSAVG: 39151500 16.4006 -14.1332 -22.6776 -14.1332 -2.61839 -33.0111 -22.6776 -33.0111 -8.63538 GPRESSAVG: 39151500 14.8987 -13.0261 -20.7876 -14.7918 0.139641 -31.8052 -23.4801 -34.9486 -8.64431 TIMING: 39151500 CPU: 4449.77, 0.00972725/step Wall: 4449.77, 0.00972725/step, 29.3128 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39151500 1943.5987 10477.1365 6819.5546 74.8938 -81562.6137 697.6446 0.0000 0.0000 24551.1796 -36998.6059 311.9996 -61549.7855 -36813.5330 310.3198 -207.9539 -170.9904 349259.6740 1.7156 2.1313 PRESSURE: 39152000 -73.8641 -313.795 53.3942 -313.795 298.111 -138.065 53.3942 -138.065 220.024 GPRESSURE: 39152000 23.5717 -203.699 212.018 -260.88 337.043 27.1268 255.936 -260.938 91.059 PRESSAVG: 39152000 14.6279 -17.8186 51.2358 -17.8186 -19.3131 -34.1617 51.2358 -34.1617 -32.1973 GPRESSAVG: 39152000 14.3226 -17.6438 50.8568 -19.168 -18.8092 -34.3512 51.0381 -34.3182 -31.6434 TIMING: 39152000 CPU: 4454.64, 0.0097339/step Wall: 4454.64, 0.0097339/step, 29.3315 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39152000 1929.4019 10345.9762 6903.4625 77.6162 -81294.7819 794.7713 0.0000 0.0000 24299.2987 -36944.2551 308.7987 -61243.5538 -36758.6563 310.2343 148.0903 150.5580 350703.0285 -12.2942 -12.0433 PRESSURE: 39152500 61.5891 -50.8212 14.7514 -50.8212 360.942 -141.069 14.7514 -141.069 339.681 GPRESSURE: 39152500 -10.8742 -95.5559 218.302 18.6772 527.766 -62.9318 21.9195 -230.861 278.804 PRESSAVG: 39152500 22.014 -34.6963 -13.0799 -34.6963 -34.3956 -10.1059 -13.0799 -10.1059 20.487 GPRESSAVG: 39152500 23.7193 -34.2465 -13.4073 -35.5332 -33.9962 -8.52112 -12.0494 -13.6086 19.2815 TIMING: 39152500 CPU: 4459.52, 0.00976059/step Wall: 4459.52, 0.00976059/step, 29.4106 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39152500 1913.9109 10323.3870 6933.6701 82.6260 -81743.3037 825.6980 0.0000 0.0000 24468.5602 -37195.4515 310.9496 -61664.0117 -37023.1174 309.6549 254.0708 265.2318 350208.9102 2.7018 3.0016 LDB: ============= START OF LOAD BALANCING ============== 4465.57 LDB: ============== END OF LOAD BALANCING =============== 4465.57 LDB: =============== DONE WITH MIGRATION ================ 4465.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4465.96 LDB: Largest compute 2466 load 0.042356 is 12.8% of average load 0.329763 LDB: Average compute 0.012480 is 3.8% of average load 0.329763 LDB: TIME 4465.97 LOAD: AVG 0.329763 MAX 0.359651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4465.97 LOAD: AVG 0.329763 MAX 0.359651 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4465.97 LOAD: AVG 0.329763 MAX 0.348951 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4465.97 LDB: =============== DONE WITH MIGRATION ================ 4465.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 39153000 -42.4652 191.974 -357.984 191.974 657.448 135.593 -357.984 135.593 355.317 GPRESSURE: 39153000 -87.6067 81.658 -207.765 357.561 640.488 144.085 -280.631 301.914 387.089 PRESSAVG: 39153000 44.4884 -8.09096 -41.2885 -8.09096 19.0518 -29.2735 -41.2885 -29.2735 -0.316865 GPRESSAVG: 39153000 43.822 -10.5203 -40.283 -7.45392 19.1332 -30.6528 -37.5082 -28.8979 0.97658 TIMING: 39153000 CPU: 4464.37, 0.00970114/step Wall: 4464.37, 0.00970114/step, 29.2301 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39153000 1880.0045 10472.2208 6874.1142 99.0590 -81485.8871 674.5934 0.0000 0.0000 24305.7205 -37180.1747 308.8803 -61485.8952 -37001.2078 310.2875 323.4332 313.3234 350313.1405 21.0744 21.3106 PRESSURE: 39153500 -175.276 -171.62 312.313 -171.62 369.538 -132.824 312.313 -132.824 -274.681 GPRESSURE: 39153500 -119.369 -86.5606 203.482 -82.5585 446.879 -266.769 151.408 -48.514 -343.209 PRESSAVG: 39153500 80.3088 -59.2413 -85.6333 -59.2413 -65.863 61.4333 -85.6333 61.4333 26.8078 GPRESSAVG: 39153500 79.8724 -57.4677 -83.3719 -59.0167 -64.4335 59.5557 -89.5956 63.46 26.1477 TIMING: 39153500 CPU: 4469.2, 0.0096614/step Wall: 4469.2, 0.0096614/step, 29.109 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39153500 1916.1126 10349.2007 6912.2433 93.9984 -81433.1829 610.9673 0.0000 0.0000 24533.8286 -37016.8320 311.7791 -61550.6606 -36838.2519 309.4794 -26.8062 -5.2330 350023.5047 13.7512 13.8622 PRESSURE: 39154000 441.6 -131.718 -383.003 -131.718 150.68 -49.6597 -383.003 -49.6597 114.729 GPRESSURE: 39154000 461.216 5.30345 -372.193 -3.95664 190.818 -137.727 -271.702 -128.329 69.7299 PRESSAVG: 39154000 61.1743 -5.41738 -26.0893 -5.41738 -63.4057 20.2122 -26.0893 20.2122 -6.35172 GPRESSAVG: 39154000 62.8445 -4.84051 -24.5565 -7.49708 -63.029 18.622 -24.5197 20.9951 -5.87085 TIMING: 39154000 CPU: 4474.06, 0.00973127/step Wall: 4474.06, 0.00973127/step, 29.3182 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39154000 1895.7866 10381.7235 6889.4319 92.0718 -81438.3567 712.6947 0.0000 0.0000 24329.2930 -37137.3552 309.1798 -61466.6483 -36953.4136 309.8758 235.6698 240.5878 350022.4025 -2.8610 -2.0185 PRESSURE: 39154500 168.846 -46.5517 191.758 -46.5517 179.352 66.8061 191.758 66.8061 376.789 GPRESSURE: 39154500 244.229 -207.461 240.173 118.647 136.339 -15.0083 184.165 62.6165 392.639 PRESSAVG: 39154500 88.6432 -47.5842 -61.9283 -47.5842 -60.6466 19.8271 -61.9283 19.8271 3.35029 GPRESSAVG: 39154500 88.4152 -44.9426 -64.3659 -47.7591 -59.0073 19.6602 -58.7299 17.8864 3.0555 TIMING: 39154500 CPU: 4478.9, 0.00966249/step Wall: 4478.9, 0.00966249/step, 29.1096 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39154500 1884.7844 10408.7554 6902.5026 90.2536 -80921.0043 214.8319 0.0000 0.0000 24523.5865 -36896.2898 311.6489 -61419.8763 -36715.5562 310.8928 241.6622 257.7360 350201.0368 10.4490 10.8211 LDB: ============= START OF LOAD BALANCING ============== 4481.08 LDB: ============== END OF LOAD BALANCING =============== 4481.08 LDB: =============== DONE WITH MIGRATION ================ 4481.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4481.47 LDB: Largest compute 2466 load 0.043405 is 13.2% of average load 0.329054 LDB: Average compute 0.012433 is 3.8% of average load 0.329054 LDB: TIME 4481.47 LOAD: AVG 0.329054 MAX 0.354317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4481.48 LOAD: AVG 0.329054 MAX 0.354317 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4481.48 LOAD: AVG 0.329054 MAX 0.348435 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4481.48 LDB: =============== DONE WITH MIGRATION ================ 4481.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39155000 -284.784 -261.657 24.3121 -261.657 -349.926 53.078 24.3121 53.0779 290.959 GPRESSURE: 39155000 -153.329 -151.322 30.2963 -317.483 -353.305 48.88 15.5886 -49.5057 269.75 PRESSAVG: 39155000 83.2179 -49.5346 41.4724 -49.5346 -100.631 39.7214 41.4724 39.7214 -11.8679 GPRESSAVG: 39155000 85.06 -49.9739 41.4064 -50.7388 -102.657 39.7364 42.4868 39.2705 -12.2105 TIMING: 39155000 CPU: 4483.76, 0.00973041/step Wall: 4483.76, 0.00973041/step, 29.3128 hours remaining, 3794.250000 MB of memory 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 1915.3843 10326.1186 6880.1153 88.2214 -81275.1038 501.7104 0.0000 0.0000 24585.0209 -36978.5329 312.4296 -61563.5538 -36804.4735 309.6855 -114.5836 -78.9614 348996.5753 -9.7602 -9.9360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39155000 WRITING COORDINATES TO DCD FILE AT STEP 39155000 WRITING COORDINATES TO RESTART FILE AT STEP 39155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39155500 -148.284 111.77 -12.7417 111.77 -88.9876 -193.041 -12.7417 -193.041 383.765 GPRESSURE: 39155500 -163.071 240.277 -62.1669 -193.2 30.3148 -143.77 44.6704 -173.99 352.128 PRESSAVG: 39155500 30.0236 -27.9122 107.852 -27.9122 -21.4341 18.8516 107.852 18.8516 18.3568 GPRESSAVG: 39155500 29.4323 -28.4003 108.983 -27.4102 -22.0898 21.5585 107.683 18.7441 17.9528 TIMING: 39155500 CPU: 4488.64, 0.00976643/step Wall: 4488.64, 0.00976643/step, 29.42 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39155500 1889.3091 10414.1518 6924.5116 89.3426 -81413.5294 510.0653 0.0000 0.0000 24321.7597 -37264.3893 309.0841 -61586.1490 -37085.8351 310.6313 48.8311 73.1238 350382.9246 8.9821 8.4318 PRESSURE: 39156000 199.09 -61.7462 -317.01 -61.7462 -458.135 371.038 -317.01 371.038 -278.884 GPRESSURE: 39156000 104.542 -246.806 -258.896 -58.2793 -411.629 343.338 -203.978 270.455 -113.092 PRESSAVG: 39156000 -43.3449 -21.6842 62.5014 -21.6842 8.5049 -32.405 62.5014 -32.405 6.97666 GPRESSAVG: 39156000 -43.1717 -21.6337 62.3858 -21.4108 11.747 -33.1983 60.423 -32.0872 5.9421 TIMING: 39156000 CPU: 4493.48, 0.00967941/step Wall: 4493.48, 0.00967941/step, 29.1565 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39156000 1897.8720 10444.5015 6863.6297 77.8493 -81208.2147 567.3343 0.0000 0.0000 24252.9155 -37104.1124 308.2092 -61357.0279 -36933.6721 309.2299 -179.3095 -140.0596 351555.0404 -9.2878 -8.4942 LDB: ============= START OF LOAD BALANCING ============== 4496.64 LDB: ============== END OF LOAD BALANCING =============== 4496.64 LDB: =============== DONE WITH MIGRATION ================ 4496.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4497.03 LDB: Largest compute 2547 load 0.042209 is 12.8% of average load 0.328990 LDB: Average compute 0.012432 is 3.8% of average load 0.328990 LDB: TIME 4497.03 LOAD: AVG 0.32899 MAX 0.359156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4497.03 LOAD: AVG 0.32899 MAX 0.359156 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4497.03 LOAD: AVG 0.32899 MAX 0.348068 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4497.04 LDB: =============== DONE WITH MIGRATION ================ 4497.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 39156500 108.514 162.071 144.376 162.071 -224.805 199.171 144.376 199.171 91.1765 GPRESSURE: 39156500 93.8395 50.7643 15.7234 114.071 -300.443 161.159 161.262 92.1032 318.259 PRESSAVG: 39156500 -48.3222 -71.8069 -10.621 -71.8069 36.0128 -25.0191 -10.621 -25.0191 32.8993 GPRESSAVG: 39156500 -49.1374 -70.4398 -10.2793 -72.503 36.1829 -25.5517 -10.2537 -25.857 32.4242 TIMING: 39156500 CPU: 4498.34, 0.00970825/step Wall: 4498.34, 0.00970825/step, 29.2421 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39156500 1864.7158 10524.2959 6863.8453 96.4433 -81532.3324 794.8125 0.0000 0.0000 24525.2693 -36862.9502 311.6703 -61388.2195 -36688.5670 311.2299 -8.3717 37.2184 351102.4910 6.8633 6.4899 PRESSURE: 39157000 -426.576 -141.685 -248.276 -141.685 -674.635 134.395 -248.276 134.395 -382.641 GPRESSURE: 39157000 -428.535 -254.445 -260.916 124.881 -768.112 125.842 -279.202 127.09 -247.598 PRESSAVG: 39157000 9.80598 16.524 11.5643 16.524 -4.0128 12.0057 11.5643 12.0057 -1.91544 GPRESSAVG: 39157000 9.74819 16.1078 11.0392 15.6107 -4.74326 14.095 11.3027 11.2413 -1.44832 TIMING: 39157000 CPU: 4503.19, 0.00969921/step Wall: 4503.19, 0.00969921/step, 29.2135 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39157000 1899.1213 10446.8939 6889.0019 91.0397 -81267.1715 561.0555 0.0000 0.0000 24489.8578 -36890.2014 311.2203 -61380.0591 -36714.5539 311.4151 -494.6174 -481.4148 350117.7401 1.2926 1.1855 PRESSURE: 39157500 -664.844 28.3332 37.5467 28.3332 -339.289 288.685 37.5467 288.685 -587.409 GPRESSURE: 39157500 -672.844 -129.672 134.146 55.0709 -229.54 214.824 204.032 203.314 -611.146 PRESSAVG: 39157500 -2.05905 -98.0691 -10.709 -98.0691 -30.1514 29.1164 -10.709 29.1164 0.613282 GPRESSAVG: 39157500 -2.07363 -99.4354 -11.1015 -99.9339 -27.3863 28.39 -11.5394 28.3587 -1.39332 TIMING: 39157500 CPU: 4508.04, 0.00970301/step Wall: 4508.04, 0.00970301/step, 29.2236 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39157500 1869.7928 10562.8047 6897.1074 87.8842 -81241.5873 324.3292 0.0000 0.0000 24479.5765 -37020.0924 311.0896 -61499.6689 -36840.0326 310.7388 -530.5137 -504.5099 350682.1025 -10.5324 -10.2844 LDB: ============= START OF LOAD BALANCING ============== 4512.18 LDB: ============== END OF LOAD BALANCING =============== 4512.18 LDB: =============== DONE WITH MIGRATION ================ 4512.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4512.57 LDB: Largest compute 408 load 0.042027 is 12.7% of average load 0.330028 LDB: Average compute 0.012443 is 3.8% of average load 0.330028 LDB: TIME 4512.57 LOAD: AVG 0.330028 MAX 0.355724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4512.58 LOAD: AVG 0.330028 MAX 0.355724 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4512.58 LOAD: AVG 0.330028 MAX 0.349657 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4512.58 LDB: =============== DONE WITH MIGRATION ================ 4512.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39158000 147.649 -82.8506 -107.198 -82.8506 -75.6593 75.7317 -107.198 75.7317 46.8754 GPRESSURE: 39158000 210.797 -119.405 -274.974 -116.955 -225.501 144.792 -213.147 136.893 170.149 PRESSAVG: 39158000 10.2018 -60.0181 21.5822 -60.0181 -36.2424 30.6052 21.5822 30.6052 0.0923561 GPRESSAVG: 39158000 10.0994 -60.267 21.1764 -58.5346 -37.9362 31.0262 20.6725 29.3358 1.42448 TIMING: 39158000 CPU: 4512.92, 0.00975586/step Wall: 4512.92, 0.00975586/step, 29.3814 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39158000 1885.6278 10529.7913 6891.2339 91.2488 -81557.3948 597.7598 0.0000 0.0000 24250.6831 -37311.0501 308.1808 -61561.7332 -37132.1673 309.8176 39.6218 51.8151 349252.6807 -8.6494 -8.8041 PRESSURE: 39158500 124.749 -178.588 -184.297 -178.588 -256.988 -120.836 -184.297 -120.836 -246.021 GPRESSURE: 39158500 177.168 -182.538 -339.001 -173.015 -227.104 -108.365 -313.649 -118.243 -313.258 PRESSAVG: 39158500 7.71147 -80.8737 44.439 -80.8737 -26.0072 11.3347 44.439 11.3347 1.48703 GPRESSAVG: 39158500 9.14557 -81.6718 43.215 -79.8748 -26.7234 11.8191 45.5951 10.3596 2.23277 TIMING: 39158500 CPU: 4517.79, 0.00974503/step Wall: 4517.79, 0.00974503/step, 29.3474 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39158500 1880.1560 10386.8851 6956.7803 96.8465 -81668.4993 664.0255 0.0000 0.0000 24633.8348 -37049.9711 313.0500 -61683.8059 -36869.6992 310.3046 -126.0864 -121.0648 349602.2588 -5.6029 -5.1150 PRESSURE: 39159000 -69.8531 -206.096 22.744 -206.096 -71.7268 -7.13449 22.744 -7.13449 470.704 GPRESSURE: 39159000 -86.1633 -9.37498 113.349 -133.091 30.4518 80.0908 0.918409 -60.5352 469.534 PRESSAVG: 39159000 25.1443 -18.3112 17.183 -18.3112 -105.674 63.9388 17.183 63.9388 13.9569 GPRESSAVG: 39159000 25.7781 -18.9732 17.1932 -17.4717 -104.647 63.6342 18.6928 65.6419 13.8952 TIMING: 39159000 CPU: 4522.69, 0.00979408/step Wall: 4522.69, 0.00979408/step, 29.4938 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39159000 1847.3134 10375.6186 6867.0081 83.9579 -81279.1162 443.1840 0.0000 0.0000 24328.0156 -37334.0185 309.1636 -61662.0340 -37154.0696 310.5665 109.7082 137.9410 349142.6479 -22.1909 -21.6577 LDB: ============= START OF LOAD BALANCING ============== 4527.79 LDB: ============== END OF LOAD BALANCING =============== 4527.79 LDB: =============== DONE WITH MIGRATION ================ 4527.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4528.17 LDB: Largest compute 2648 load 0.042583 is 12.9% of average load 0.330069 LDB: Average compute 0.012487 is 3.8% of average load 0.330069 LDB: TIME 4528.18 LOAD: AVG 0.330069 MAX 0.355538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4528.18 LOAD: AVG 0.330069 MAX 0.355538 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4528.18 LOAD: AVG 0.330069 MAX 0.349561 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4528.18 LDB: =============== DONE WITH MIGRATION ================ 4528.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39159500 286.934 -304.298 -452.422 -304.298 13.9362 230.805 -452.422 230.805 344.735 GPRESSURE: 39159500 313.542 -73.4109 -608.057 -165.985 131.599 273.424 -311.74 214.938 251.671 PRESSAVG: 39159500 52.0939 10.77 -6.99928 10.77 -60.4979 34.6395 -6.99928 34.6395 -3.41256 GPRESSAVG: 39159500 48.6243 10.3706 -6.23621 10.4146 -60.0186 35.8754 -8.26063 36.1096 -2.64353 TIMING: 39159500 CPU: 4527.56, 0.0097383/step Wall: 4527.56, 0.0097383/step, 29.3245 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39159500 1835.5783 10381.5511 6888.9487 100.5455 -81421.6419 517.0422 0.0000 0.0000 24600.4524 -37097.5237 312.6258 -61697.9761 -36918.1034 308.9553 215.2015 232.2710 349557.3563 -3.9388 -4.6793 WRITING COORDINATES TO DCD FILE AT STEP 39160000 WRITING COORDINATES TO RESTART FILE AT STEP 39160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39160000 179.292 -1.14378 -2.88763 -1.14378 -274.198 147.294 -2.88763 147.294 -81.271 GPRESSURE: 39160000 143.167 -85.4297 98.0221 41.152 -206.016 46.6862 89.1916 73.9624 -90.7015 PRESSAVG: 39160000 24.8136 14.6724 -13.8747 14.6724 20.4833 16.4282 -13.8747 16.4282 -20.6627 GPRESSAVG: 39160000 24.3984 14.0853 -14.1458 15.5053 19.7227 17.5888 -12.047 13.6418 -18.5627 TIMING: 39160000 CPU: 4532.48, 0.00985103/step Wall: 4532.48, 0.00985103/step, 29.6626 hours remaining, 3794.250000 MB of memory 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 1914.2199 10384.4813 6878.7898 85.2457 -81412.6095 572.5473 0.0000 0.0000 24255.0874 -37322.2382 308.2368 -61577.3257 -37140.7055 309.7965 -58.7259 -51.1835 350453.1497 8.2114 8.5195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39160000 WRITING VELOCITIES TO RESTART FILE AT STEP 39160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39160500 400.18 74.6526 -224.299 74.6526 337.807 -82.1489 -224.299 -82.1489 213.354 GPRESSURE: 39160500 339.299 116.224 -224.951 114.125 410.061 -0.304584 -189.733 -53.1486 239.617 PRESSAVG: 39160500 35.9598 -2.13938 4.04395 -2.13938 -24.692 14.9451 4.04395 14.9451 -13.2699 GPRESSAVG: 39160500 36.1078 -2.20953 5.76289 -4.70579 -24.1166 13.4232 2.57238 16.6458 -13.5309 TIMING: 39160500 CPU: 4537.36, 0.00975506/step Wall: 4537.36, 0.00975506/step, 29.3722 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39160500 1891.3787 10463.0242 6932.1721 79.5522 -81729.8261 793.0731 0.0000 0.0000 24467.5243 -37103.1014 310.9365 -61570.6257 -36922.9542 310.2835 317.1137 329.6589 349531.7227 -0.6674 -0.5132 LDB: ============= START OF LOAD BALANCING ============== 4543.45 LDB: ============== END OF LOAD BALANCING =============== 4543.45 LDB: =============== DONE WITH MIGRATION ================ 4543.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4543.84 LDB: Largest compute 2673 load 0.043051 is 13.0% of average load 0.330202 LDB: Average compute 0.012492 is 3.8% of average load 0.330202 LDB: TIME 4543.85 LOAD: AVG 0.330202 MAX 0.360262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4543.85 LOAD: AVG 0.330202 MAX 0.360262 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4543.85 LOAD: AVG 0.330202 MAX 0.349799 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4543.85 LDB: =============== DONE WITH MIGRATION ================ 4543.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 39161000 -608.149 -81.5741 124.903 -81.5741 51.9583 305.745 124.903 305.745 -471.859 GPRESSURE: 39161000 -545.091 -27.1092 139.783 -70.6047 130.591 323.493 14.2268 268.252 -528.514 PRESSAVG: 39161000 -20.2724 -1.10913 -116.411 -1.10913 -3.44744 52.9968 -116.411 52.9968 5.29508 GPRESSAVG: 39161000 -19.467 -2.45125 -119.287 -0.345602 -4.27458 52.9725 -114.552 50.2024 4.35306 TIMING: 39161000 CPU: 4542.25, 0.00978248/step Wall: 4542.25, 0.00978248/step, 29.4534 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39161000 1950.7032 10359.0000 6890.3428 107.9995 -81067.7912 355.6260 0.0000 0.0000 24455.9618 -36948.1579 310.7895 -61404.1197 -36757.9072 310.0671 -342.6832 -314.3384 350626.7889 -6.1416 -6.4628 PRESSURE: 39161500 -132.524 -361.943 287.67 -361.943 -217.446 -169.569 287.67 -169.569 -465.442 GPRESSURE: 39161500 -278.714 -307.63 298.294 -185.912 -34.9732 -164.159 307.654 -245.33 -413.582 PRESSAVG: 39161500 -33.6091 26.7772 -44.7482 26.7772 -29.2441 16.8114 -44.7482 16.8114 10.1932 GPRESSAVG: 39161500 -34.5942 26.2271 -42.5919 27.579 -27.1107 16.0332 -44.9064 19.3059 10.1011 TIMING: 39161500 CPU: 4547.12, 0.00974211/step Wall: 4547.12, 0.00974211/step, 29.3305 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39161500 1924.5127 10425.8551 6895.7009 90.0012 -81132.1716 603.6650 0.0000 0.0000 24484.7103 -36707.7264 311.1549 -61192.4367 -36528.0289 311.8031 -271.8037 -242.4231 350779.2435 -17.5534 -17.2012 PRESSURE: 39162000 -725.852 -202.622 10.9867 -202.622 -587.667 229.082 10.9867 229.082 -600.537 GPRESSURE: 39162000 -686.747 -106.032 162.822 -135.117 -588.336 133.199 -44.0488 438.786 -588.306 PRESSAVG: 39162000 110.227 -26.5719 11.9489 -26.5719 -18.9101 -44.4979 11.9489 -44.4979 22.3295 GPRESSAVG: 39162000 110.275 -25.7964 11.8344 -27.1805 -19.8186 -44.0564 12.9741 -43.743 24.3677 TIMING: 39162000 CPU: 4551.97, 0.00970579/step Wall: 4551.97, 0.00970579/step, 29.2198 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39162000 1950.4512 10433.9216 6860.6643 76.7788 -81203.9900 633.4720 0.0000 0.0000 24449.6733 -36799.0289 310.7096 -61248.7022 -36623.5402 311.0305 -638.0183 -621.1293 351806.2426 37.8821 38.2747 PRESSURE: 39162500 -226.523 -100.458 -291.98 -100.458 16.1314 19.5115 -291.98 19.5115 258.94 GPRESSURE: 39162500 -236.889 -143.458 -414.614 -33.8153 41.544 -114.179 -253.477 -8.62922 308.068 PRESSAVG: 39162500 -14.109 -5.99053 -4.1258 -5.99053 19.2809 40.6185 -4.1258 40.6185 -15.0115 GPRESSAVG: 39162500 -13.2666 -5.61814 -2.87681 -7.70335 18.7985 39.8676 -3.96414 39.7422 -16.9258 TIMING: 39162500 CPU: 4556.85, 0.00976035/step Wall: 4556.85, 0.00976035/step, 29.3827 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39162500 1945.9747 10554.5542 6880.6087 106.5546 -81526.4807 704.7428 0.0000 0.0000 24449.0286 -36885.0171 310.7014 -61334.0457 -36715.9378 310.6933 16.1831 37.5744 349828.8373 -3.2799 -3.7980 LDB: ============= START OF LOAD BALANCING ============== 4559.05 LDB: ============== END OF LOAD BALANCING =============== 4559.05 LDB: =============== DONE WITH MIGRATION ================ 4559.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4559.44 LDB: Largest compute 77 load 0.044767 is 13.6% of average load 0.330050 LDB: Average compute 0.012448 is 3.8% of average load 0.330050 LDB: TIME 4559.45 LOAD: AVG 0.33005 MAX 0.360579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4559.45 LOAD: AVG 0.33005 MAX 0.360579 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4559.45 LOAD: AVG 0.33005 MAX 0.349627 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4559.45 LDB: =============== DONE WITH MIGRATION ================ 4559.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39163000 123.572 -235.033 79.0575 -235.033 207.587 134.213 79.0575 134.213 284.761 GPRESSURE: 39163000 204.805 -113.408 134.728 -294.386 224.637 82.8609 22.249 31.2473 286.62 PRESSAVG: 39163000 11.038 5.14003 11.6228 5.14003 1.02754 -38.1486 11.6228 -38.1486 -11.0917 GPRESSAVG: 39163000 11.5463 5.15583 11.2793 5.81516 -0.319923 -36.7681 7.42606 -39.0103 -9.87089 TIMING: 39163000 CPU: 4561.75, 0.00980129/step Wall: 4561.75, 0.00980129/step, 29.5046 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39163000 1875.7502 10454.0582 6892.0250 85.4661 -81631.3835 810.0919 0.0000 0.0000 24354.6699 -37159.3222 309.5023 -61513.9921 -36986.2538 310.8260 205.3066 238.6872 351092.7371 0.3246 0.4518 PRESSURE: 39163500 35.3377 269.594 -288.484 269.594 -56.8527 395.68 -288.484 395.68 126.833 GPRESSURE: 39163500 215.525 156.649 -267.225 268.222 -62.507 272.169 -232.377 471.239 98.9258 PRESSAVG: 39163500 102.21 35.6842 -19.4978 35.6842 -52.1328 -5.31935 -19.4978 -5.31935 -4.21071 GPRESSAVG: 39163500 101.804 34.1039 -19.9935 35.3928 -51.6987 -5.333 -20.5064 -3.44105 -3.72876 TIMING: 39163500 CPU: 4566.61, 0.00971691/step Wall: 4566.61, 0.00971691/step, 29.2492 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39163500 1921.3328 10273.4800 6859.9422 100.9109 -81503.8006 646.4229 0.0000 0.0000 24433.7786 -37267.9332 310.5076 -61701.7119 -37078.4098 309.0494 35.1062 83.9813 350976.1089 15.2889 15.4589 PRESSURE: 39164000 -228.059 10.3945 262.42 10.3945 31.5718 -26.6738 262.42 -26.6738 -265.139 GPRESSURE: 39164000 -154.402 55.4939 255.671 97.7398 -111.814 -17.7135 224.597 123.978 -149.333 PRESSAVG: 39164000 115.348 -20.2235 40.9767 -20.2235 -115.812 -41.7735 40.9767 -41.7735 -5.92701 GPRESSAVG: 39164000 117.517 -20.8988 41.8116 -19.2531 -116.209 -43.102 40.9575 -39.163 -6.38378 TIMING: 39164000 CPU: 4571.47, 0.00971767/step Wall: 4571.47, 0.00971768/step, 29.2502 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39164000 1908.5325 10375.9416 6894.8338 104.7163 -81375.8307 484.6921 0.0000 0.0000 24484.5371 -37122.5772 311.1527 -61607.1144 -36945.3136 309.5665 -153.8754 -138.5160 350301.5345 -2.1304 -1.6917 LDB: ============= START OF LOAD BALANCING ============== 4574.63 LDB: ============== END OF LOAD BALANCING =============== 4574.63 LDB: =============== DONE WITH MIGRATION ================ 4574.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4575.02 LDB: Largest compute 2673 load 0.042005 is 12.8% of average load 0.329069 LDB: Average compute 0.012413 is 3.8% of average load 0.329069 LDB: TIME 4575.02 LOAD: AVG 0.329069 MAX 0.362396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4575.02 LOAD: AVG 0.329069 MAX 0.362396 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4575.02 LOAD: AVG 0.329069 MAX 0.348567 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4575.03 LDB: =============== DONE WITH MIGRATION ================ 4575.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39164500 257.79 -532.352 -116.269 -532.352 -199.848 -227.842 -116.269 -227.842 -48.0201 GPRESSURE: 39164500 256.599 -447.846 -134.884 -539.725 -124.765 -386.02 -79.969 -63.8149 -70.2913 PRESSAVG: 39164500 49.3466 4.03895 23.8714 4.03895 -50.8514 -51.5083 23.8714 -51.5083 -15.0298 GPRESSAVG: 39164500 49.1678 3.66237 22.3486 5.90924 -51.1184 -52.4952 23.3705 -52.3908 -13.8841 TIMING: 39164500 CPU: 4576.32, 0.0097015/step Wall: 4576.32, 0.0097015/step, 29.2002 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39164500 1893.7576 10425.7426 6873.1240 94.2399 -81781.9678 876.4411 0.0000 0.0000 24460.8617 -37157.8009 310.8518 -61618.6627 -36986.2489 310.1732 3.3072 20.5143 350262.1851 -5.5115 -5.2782 PRESSURE: 39165000 188.158 299.653 198.41 299.653 -385.85 -30.2328 198.41 -30.2328 -243.393 GPRESSURE: 39165000 101.049 346.199 113.657 367.044 -308.157 31.5055 106.284 42.879 -148.922 PRESSAVG: 39165000 -4.80069 -1.13551 39.6576 -1.13551 -61.8347 -42.685 39.6576 -42.685 -10.2548 GPRESSAVG: 39165000 -5.89358 -1.8795 39.1742 -1.4069 -59.3961 -41.152 41.8037 -43.952 -10.817 TIMING: 39165000 CPU: 4581.18, 0.00971547/step Wall: 4581.18, 0.00971547/step, 29.2409 hours remaining, 3794.250000 MB of memory 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 1909.1945 10478.9902 6937.4318 90.4043 -81679.4878 714.8297 0.0000 0.0000 24506.9437 -37041.6936 311.4374 -61548.6373 -36858.2792 309.8982 -147.0283 -118.6769 350539.8386 -25.6301 -25.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39165000 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: 39165500 288.824 127.425 16.5364 127.425 -229.334 -92.7892 16.5364 -92.7892 -484.263 GPRESSURE: 39165500 334.712 96.7983 75.2444 106.218 -260.218 -124.862 244.852 -71.7085 -475.499 PRESSAVG: 39165500 28.0415 -1.93889 10.5453 -1.93889 -33.4946 -7.02793 10.5453 -7.02793 9.22268 GPRESSAVG: 39165500 27.3995 -1.86023 11.12 -3.0139 -33.8016 -8.2082 10.2229 -5.34601 9.63712 TIMING: 39165500 CPU: 4586.03, 0.00970206/step Wall: 4586.03, 0.00970206/step, 29.1992 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39165500 1916.3803 10316.8653 6900.9969 80.1831 -81462.1548 544.8930 0.0000 0.0000 24519.2953 -37183.5409 311.5944 -61702.8362 -36998.3085 309.6471 -141.5911 -133.6684 350352.8097 1.2565 1.0783 LDB: ============= START OF LOAD BALANCING ============== 4590.14 LDB: ============== END OF LOAD BALANCING =============== 4590.14 LDB: =============== DONE WITH MIGRATION ================ 4590.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4590.53 LDB: Largest compute 2463 load 0.040811 is 12.3% of average load 0.330805 LDB: Average compute 0.012493 is 3.8% of average load 0.330805 LDB: TIME 4590.53 LOAD: AVG 0.330805 MAX 0.36129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4590.54 LOAD: AVG 0.330805 MAX 0.36129 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4590.54 LOAD: AVG 0.330805 MAX 0.350231 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4590.54 LDB: =============== DONE WITH MIGRATION ================ 4590.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39166000 -603.716 33.3343 -22.4184 33.3343 242.201 265.864 -22.4184 265.864 470.651 GPRESSURE: 39166000 -448.34 134.705 58.8797 11.129 229.694 260.872 275.355 -19.9498 406.795 PRESSAVG: 39166000 43.6898 -26.7499 82.4355 -26.7499 -15.5238 33.78 82.4355 33.78 10.873 GPRESSAVG: 39166000 46.0132 -27.568 83.0239 -25.7854 -16.5266 33.3065 81.4827 34.3715 9.63686 TIMING: 39166000 CPU: 4590.89, 0.00971127/step Wall: 4590.89, 0.00971127/step, 29.2255 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39166000 1852.2366 10477.8176 6857.1807 98.3152 -81439.2874 595.2697 0.0000 0.0000 24314.6148 -37243.8528 308.9933 -61558.4676 -37057.0075 309.5039 36.3789 62.7162 351115.9798 13.0130 13.0412 PRESSURE: 39166500 228.129 143.505 -101.394 143.505 85.3983 -309.714 -101.394 -309.714 635.855 GPRESSURE: 39166500 195.016 168.285 -267.612 55.998 95.4687 -340.249 -42.7905 -242.145 613.194 PRESSAVG: 39166500 36.4475 10.5069 -52.4549 10.5069 -90.3844 36.5276 -52.4549 36.5276 25.391 GPRESSAVG: 39166500 36.8314 11.7341 -51.66 10.1538 -90.161 38.2565 -53.1985 37.0319 25.5125 TIMING: 39166500 CPU: 4595.72, 0.00966325/step Wall: 4595.72, 0.00966325/step, 29.0797 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39166500 1849.6396 10412.2166 6843.2089 93.4258 -81764.5212 849.1892 0.0000 0.0000 24431.5098 -37285.3314 310.4788 -61716.8411 -37100.4441 308.9081 316.4607 301.2261 351480.6019 -9.5153 -9.2724 PRESSURE: 39167000 -135.17 204.603 383.879 204.603 -19.5486 21.3044 383.879 21.3044 23.3067 GPRESSURE: 39167000 27.0978 163.961 395.285 83.7837 -43.6244 -43.3026 242.138 -179.602 -57.8169 PRESSAVG: 39167000 51.9647 18.2041 7.6124 18.2041 -29.2921 73.9966 7.6124 73.9966 10.6408 GPRESSAVG: 39167000 53.0561 17.2863 6.9766 18.6366 -28.675 71.1438 7.44003 74.8669 10.5296 TIMING: 39167000 CPU: 4600.54, 0.00964557/step Wall: 4600.54, 0.00964557/step, 29.0251 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39167000 1916.1451 10475.1674 6940.8745 97.8785 -81313.3408 726.7181 0.0000 0.0000 24393.5767 -36762.9805 309.9967 -61156.5571 -36580.0600 310.9987 -43.8041 -24.7812 351527.0373 11.1044 11.6369 LDB: ============= START OF LOAD BALANCING ============== 4605.64 LDB: ============== END OF LOAD BALANCING =============== 4605.64 LDB: =============== DONE WITH MIGRATION ================ 4605.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4606.03 LDB: Largest compute 78 load 0.042847 is 13.0% of average load 0.330031 LDB: Average compute 0.012410 is 3.8% of average load 0.330031 LDB: TIME 4606.04 LOAD: AVG 0.330031 MAX 0.358272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4606.04 LOAD: AVG 0.330031 MAX 0.358272 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4606.04 LOAD: AVG 0.330031 MAX 0.349319 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4606.04 LDB: =============== DONE WITH MIGRATION ================ 4606.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39167500 62.5216 -328.753 49.5411 -328.753 495.053 150.981 49.5411 150.981 -62.2475 GPRESSURE: 39167500 -12.793 -94.7604 141.705 -206.348 566.942 97.4863 31.6161 187.599 28.7343 PRESSAVG: 39167500 94.0438 -24.7189 2.93015 -24.7189 -34.8305 11.247 2.93015 11.247 16.1864 GPRESSAVG: 39167500 95.8206 -23.1314 0.56507 -23.3787 -35.3949 11.6438 4.22154 12.1858 15.2794 TIMING: 39167500 CPU: 4605.41, 0.0097297/step Wall: 4605.41, 0.00972969/step, 29.2769 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39167500 1884.4789 10441.8930 6907.9114 93.6750 -81138.0382 613.7032 0.0000 0.0000 24387.8967 -36808.4800 309.9246 -61196.3767 -36621.9703 311.3291 165.1091 194.2945 351491.5692 25.1332 25.2350 PRESSURE: 39168000 -189.605 -58.8383 126.985 -58.8383 79.3726 -312.124 126.985 -312.124 22.9589 GPRESSURE: 39168000 -81.9208 -24.4066 185.012 86.8447 117.473 -190.527 79.1972 -210.012 -109.389 PRESSAVG: 39168000 22.2513 -19.4368 -25.5267 -19.4368 -85.2146 -14.205 -25.5267 -14.205 18.5587 GPRESSAVG: 39168000 22.8881 -19.9597 -24.867 -19.7049 -85.44 -12.6784 -25.3202 -14.5145 18.5 TIMING: 39168000 CPU: 4610.24, 0.00967526/step Wall: 4610.24, 0.00967526/step, 29.1118 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39168000 1928.1798 10328.7508 6880.9041 86.3123 -81516.5142 820.9843 0.0000 0.0000 24590.0680 -36881.3151 312.4938 -61471.3830 -36698.1411 310.2771 -29.0913 -24.6121 352060.4939 -14.8015 -14.6840 PRESSURE: 39168500 -487.349 -84.5638 250.716 -84.5638 -248.463 -49.4774 250.716 -49.4774 -377.421 GPRESSURE: 39168500 -506.845 -183.151 350.43 -170.808 -246.5 274.872 163.411 147.452 -338.365 PRESSAVG: 39168500 7.87098 -36.0765 25.0222 -36.0765 -15.1593 41.5437 25.0222 41.5437 4.84453 GPRESSAVG: 39168500 9.93808 -37.4119 26.3363 -35.3971 -16.1921 40.5842 21.2127 41.6168 4.77135 TIMING: 39168500 CPU: 4615.06, 0.00963371/step Wall: 4615.06, 0.00963371/step, 28.9854 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39168500 1895.2706 10457.9776 6958.1094 94.6870 -81384.0283 693.7088 0.0000 0.0000 24480.4747 -36803.8001 311.1011 -61284.2748 -36630.2675 311.4694 -371.0777 -363.9033 352402.8255 -0.8146 -0.4942 LDB: ============= START OF LOAD BALANCING ============== 4621.11 LDB: ============== END OF LOAD BALANCING =============== 4621.11 LDB: =============== DONE WITH MIGRATION ================ 4621.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4621.51 LDB: Largest compute 77 load 0.042001 is 12.7% of average load 0.330863 LDB: Average compute 0.012441 is 3.8% of average load 0.330863 LDB: TIME 4621.51 LOAD: AVG 0.330863 MAX 0.361644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4621.51 LOAD: AVG 0.330863 MAX 0.361644 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4621.51 LOAD: AVG 0.330863 MAX 0.349314 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4621.52 LDB: =============== DONE WITH MIGRATION ================ 4621.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39169000 -320.234 404.608 198.959 404.608 -726.118 150.191 198.959 150.191 -809.172 GPRESSURE: 39169000 -300.029 392.77 148.783 392.73 -626.115 170.046 139.504 47.328 -941.023 PRESSAVG: 39169000 53.7272 41.9744 28.7534 41.9744 -46.4899 -17.512 28.7534 -17.512 -12.6961 GPRESSAVG: 39169000 53.4003 42.2558 28.1266 43.5868 -46.1373 -16.8637 30.9383 -17.1742 -13.3556 TIMING: 39169000 CPU: 4619.92, 0.00971021/step Wall: 4619.92, 0.00971021/step, 29.2142 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39169000 1936.0864 10470.0464 6888.6276 91.4227 -81270.2488 420.7523 0.0000 0.0000 24368.2235 -37095.0898 309.6746 -61463.3133 -36918.7228 310.6986 -618.5080 -622.3893 351787.1746 -1.8196 -2.0309 PRESSURE: 39169500 -285.166 190.419 -143.27 190.419 11.1014 80.7422 -143.27 80.7422 44.4434 GPRESSURE: 39169500 -255.895 414.881 -74.7162 97.3129 -28.6246 124.261 -38.973 -25.415 135.255 PRESSAVG: 39169500 9.53826 3.81473 7.22559 3.81473 -57.5057 10.1994 7.22559 10.1994 8.30787 GPRESSAVG: 39169500 9.32532 6.25424 6.55323 2.91328 -57.6862 11.0946 4.99119 11.0973 7.92672 TIMING: 39169500 CPU: 4624.77, 0.00971331/step Wall: 4624.77, 0.00971331/step, 29.2222 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39169500 1910.8903 10444.2578 6927.5103 96.5578 -81341.0427 621.3744 0.0000 0.0000 24514.1719 -36826.2802 311.5293 -61340.4521 -36650.5384 310.2746 -76.5405 -49.7550 350850.1160 -13.2199 -13.4780 PRESSURE: 39170000 256.741 -243.922 271.922 -243.922 -191.243 -317.02 271.922 -317.02 -444.39 GPRESSURE: 39170000 239.537 21.9923 197.041 -179.503 -94.6923 -167.909 382.006 -364.656 -462.949 PRESSAVG: 39170000 12.5646 58.617 23.4194 58.617 -9.9628 -19.475 23.4194 -19.475 34.9094 GPRESSAVG: 39170000 12.3929 57.3628 22.8168 58.026 -10.2145 -20.2783 25.4122 -20.2866 35.2562 TIMING: 39170000 CPU: 4629.62, 0.00969826/step Wall: 4629.62, 0.00969826/step, 29.1756 hours remaining, 3794.250000 MB of memory 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 1929.1356 10438.3200 6913.7904 109.6446 -81372.6107 542.4434 0.0000 0.0000 24305.7794 -37133.4972 308.8810 -61439.2766 -36954.2025 310.3092 -126.2972 -106.0348 349865.5383 12.5037 12.4782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39170000 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: 39170500 -175.43 188.417 -163.561 188.417 -639.699 26.8043 -163.561 26.8043 48.0368 GPRESSURE: 39170500 -151.511 101.735 -44.7684 143.217 -607.164 -63.9916 11.7267 -125.775 10.2886 PRESSAVG: 39170500 42.1713 -16.9096 5.13169 -16.9096 -64.5516 9.03912 5.13169 9.03912 20.3849 GPRESSAVG: 39170500 40.7991 -16.6801 7.44765 -16.683 -64.651 9.2993 4.77732 8.71486 20.2352 TIMING: 39170500 CPU: 4634.48, 0.00972274/step Wall: 4634.48, 0.00972274/step, 29.2479 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39170500 1886.1815 10431.3988 6871.7973 104.1893 -81217.3199 438.6460 0.0000 0.0000 24311.7090 -37173.3980 308.9564 -61485.1070 -36988.6772 309.7352 -255.6974 -249.4621 351035.5537 -0.6651 -1.2056 LDB: ============= START OF LOAD BALANCING ============== 4636.67 LDB: ============== END OF LOAD BALANCING =============== 4636.67 LDB: =============== DONE WITH MIGRATION ================ 4636.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4637.06 LDB: Largest compute 77 load 0.045870 is 13.9% of average load 0.330028 LDB: Average compute 0.012444 is 3.8% of average load 0.330028 LDB: TIME 4637.06 LOAD: AVG 0.330028 MAX 0.35514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4637.06 LOAD: AVG 0.330028 MAX 0.35514 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4637.07 LOAD: AVG 0.330028 MAX 0.349504 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4637.07 LDB: =============== DONE WITH MIGRATION ================ 4637.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39171000 98.3975 63.1215 -229.11 63.1215 115.014 -199.822 -229.11 -199.822 227.036 GPRESSURE: 39171000 170.857 -4.71099 -148.558 26.1066 313.625 -92.5906 -408.904 -140.516 23.4659 PRESSAVG: 39171000 29.6372 20.1132 -7.47252 20.1132 -53.5639 4.1558 -7.47252 4.1558 38.2961 GPRESSAVG: 39171000 30.3063 18.2936 -6.41017 18.7871 -53.8491 4.76222 -7.98807 5.94225 37.6173 TIMING: 39171000 CPU: 4639.34, 0.00972121/step Wall: 4639.34, 0.0097212/step, 29.2419 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39171000 1875.2110 10389.5905 6812.6898 94.7639 -81629.2182 695.6303 0.0000 0.0000 24573.0813 -37188.2515 312.2779 -61761.3328 -37009.4486 309.3168 146.8158 169.3160 349640.6409 4.7898 4.6915 PRESSURE: 39171500 -77.1431 -179.943 -58.1341 -179.943 191.866 220.704 -58.1341 220.704 301.623 GPRESSURE: 39171500 -25.6818 -203.782 -195.151 20.6635 101.806 244.262 -147.678 209.123 360.207 PRESSAVG: 39171500 16.4169 36.9688 42.7731 36.9688 -57.0544 -33.4795 42.7731 -33.4795 0.270435 GPRESSAVG: 39171500 17.1663 37.0608 43.1205 37.139 -58.1123 -32.9175 42.7768 -36.9005 0.972401 TIMING: 39171500 CPU: 4644.21, 0.0097393/step Wall: 4644.21, 0.0097393/step, 29.295 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39171500 1888.6113 10392.0861 6894.3893 93.5290 -81198.8181 461.7866 0.0000 0.0000 24254.0261 -37214.3897 308.2233 -61468.4158 -37036.8642 309.4719 138.7820 145.4436 351062.9957 -13.4557 -13.3245 PRESSURE: 39172000 -220.698 256.366 -231.94 256.366 150.848 226.693 -231.94 226.693 -157.515 GPRESSURE: 39172000 -94.3951 135.735 -213.585 225.641 132.68 190.602 -242.699 -96.2548 -163.774 PRESSAVG: 39172000 71.4353 -3.41267 24.1969 -3.41267 -13.9916 25.7478 24.1969 25.7478 -1.17915 GPRESSAVG: 39172000 69.9402 -2.66866 25.0905 -5.41751 -13.1446 24.4939 24.4698 25.4219 -1.0608 TIMING: 39172000 CPU: 4649.05, 0.00967403/step Wall: 4649.05, 0.00967403/step, 29.0973 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39172000 1893.6676 10477.9344 6920.0213 84.9095 -81705.8025 719.3421 0.0000 0.0000 24386.1807 -37223.7467 309.9028 -61609.9274 -37043.0914 309.6885 -75.7884 -41.8294 349616.2946 18.7548 18.5783 LDB: ============= START OF LOAD BALANCING ============== 4652.21 LDB: ============== END OF LOAD BALANCING =============== 4652.21 LDB: =============== DONE WITH MIGRATION ================ 4652.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4652.6 LDB: Largest compute 116 load 0.041166 is 12.5% of average load 0.329219 LDB: Average compute 0.012456 is 3.8% of average load 0.329219 LDB: TIME 4652.6 LOAD: AVG 0.329219 MAX 0.36019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4652.6 LOAD: AVG 0.329219 MAX 0.36019 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4652.61 LOAD: AVG 0.329219 MAX 0.348738 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4652.61 LDB: =============== DONE WITH MIGRATION ================ 4652.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39172500 65.0065 33.5354 -48.5013 33.5354 -190.885 -35.2655 -48.5013 -35.2655 -451.079 GPRESSURE: 39172500 77.3161 154.683 -82.2339 -13.0201 -163.458 -53.4386 -118.387 -92.3214 -413.251 PRESSAVG: 39172500 52.9456 -1.44948 -5.29474 -1.44948 -64.3436 30.8312 -5.29474 30.8312 22.7476 GPRESSAVG: 39172500 52.5171 -0.418361 -5.95428 -0.0346157 -64.4012 30.7445 -5.03331 31.942 22.2385 TIMING: 39172500 CPU: 4653.92, 0.0097494/step Wall: 4653.92, 0.0097494/step, 29.3227 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39172500 1915.2264 10408.9209 6921.0064 97.9198 -81742.5965 738.7640 0.0000 0.0000 24387.3309 -37273.4281 309.9174 -61660.7591 -37099.7411 308.7072 -192.3193 -166.4643 350110.8346 3.7832 3.4515 PRESSURE: 39173000 -83.0649 287.542 -7.35551 287.542 -13.9875 240.088 -7.35551 240.088 49.9506 GPRESSURE: 39173000 -77.4662 247.631 -29.9747 171.25 -29.1208 276.344 -13.1365 195.682 109.062 PRESSAVG: 39173000 -5.0419 23.3063 -12.1674 23.3063 -52.7502 -17.3332 -12.1674 -17.3332 -6.49928 GPRESSAVG: 39173000 -5.14759 21.7864 -11.6547 21.8282 -54.5139 -18.274 -12.9271 -14.1471 -5.81475 TIMING: 39173000 CPU: 4658.76, 0.00967724/step Wall: 4658.76, 0.00967723/step, 29.1043 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39173000 1969.7915 10366.9239 6874.3419 87.3918 -81665.5090 754.3874 0.0000 0.0000 24347.2098 -37265.4627 309.4075 -61612.6725 -37078.1407 308.8984 -15.7006 0.8251 350413.0620 -21.4305 -21.8254 PRESSURE: 39173500 681.37 -11.4696 -302.458 -11.4696 -4.14447 45.733 -302.458 45.733 762.515 GPRESSURE: 39173500 649.064 35.9322 -421.656 128.617 161.278 20.7464 -177.141 -49.6943 677.107 PRESSAVG: 39173500 39.2471 95.3715 -28.7244 95.3715 -6.57544 -25.1288 -28.7244 -25.1288 -5.50811 GPRESSAVG: 39173500 37.9403 96.8331 -29.868 94.4684 -5.48405 -26.4075 -29.8476 -26.1446 -5.25757 TIMING: 39173500 CPU: 4663.64, 0.00975308/step Wall: 4663.64, 0.00975308/step, 29.331 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39173500 1884.1122 10403.2849 6905.6521 90.5485 -81490.4974 708.2912 0.0000 0.0000 24353.2340 -37145.3746 309.4841 -61498.6085 -36984.5242 308.9679 479.9133 495.8160 348937.2636 9.0545 9.0662 LDB: ============= START OF LOAD BALANCING ============== 4667.8 LDB: ============== END OF LOAD BALANCING =============== 4667.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4667.8 LDB: ============= START OF LOAD BALANCING ============== 4668.19 LDB: Largest compute 2648 load 0.041958 is 12.7% of average load 0.329931 LDB: Average compute 0.012458 is 3.8% of average load 0.329931 LDB: TIME 4668.2 LOAD: AVG 0.329931 MAX 0.363672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4668.2 LOAD: AVG 0.329931 MAX 0.363672 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4668.2 LOAD: AVG 0.329931 MAX 0.349365 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4668.2 LDB: =============== DONE WITH MIGRATION ================ 4668.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39174000 -380.892 155.427 -73.9419 155.427 492.639 76.0062 -73.9419 76.0062 -387.825 GPRESSURE: 39174000 -210.545 170.58 181.292 81.8865 374.61 147.617 -216.814 211.53 -348.401 PRESSAVG: 39174000 27.8338 81.1416 -23.0594 81.1416 -32.5867 8.15746 -23.0594 8.15746 11.4878 GPRESSAVG: 39174000 27.5107 82.5648 -22.8687 80.769 -34.0146 10.3927 -21.4376 6.48355 12.2137 TIMING: 39174000 CPU: 4668.57, 0.00985272/step Wall: 4668.57, 0.00985272/step, 29.6293 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39174000 1932.2880 10470.3841 6922.7768 75.9570 -81414.3777 570.7879 0.0000 0.0000 24354.7799 -37087.4040 309.5037 -61442.1839 -36909.8553 309.9933 -92.0259 -61.4455 349478.7617 2.2450 1.9033 PRESSURE: 39174500 32.3135 -90.2721 -194.646 -90.2721 -34.1749 -240.198 -194.646 -240.198 -439.315 GPRESSURE: 39174500 60.6881 -27.9391 -139.085 -112.682 -89.1856 -180.119 -96.4768 -202.691 -344.454 PRESSAVG: 39174500 -14.1372 30.9454 -33.9937 30.9454 43.9306 -42.2199 -33.9937 -42.2199 39.5665 GPRESSAVG: 39174500 -13.1208 30.9029 -37.1066 31.8005 44.5904 -42.6779 -35.587 -41.0144 39.0998 TIMING: 39174500 CPU: 4673.44, 0.00975013/step Wall: 4673.44, 0.00975013/step, 29.3195 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39174500 1929.5676 10487.1645 6887.2646 79.8405 -81481.8551 660.1767 0.0000 0.0000 24234.7246 -37203.1165 307.9780 -61437.8411 -37034.2179 309.7743 -147.0588 -124.3170 349964.3478 23.1200 23.5231 PRESSURE: 39175000 316.191 -202.901 53.9685 -202.901 19.2895 340.728 53.9685 340.728 -16.2296 GPRESSURE: 39175000 206.616 -47.9377 160.923 -102.268 77.398 207.297 12.0356 359.179 79.2184 PRESSAVG: 39175000 49.4085 114.918 -23.5805 114.918 -15.2239 -58.7103 -23.5805 -58.7103 -1.78432 GPRESSAVG: 39175000 50.2005 116.466 -22.9163 114.434 -15.8421 -59.8782 -23.4551 -60.1263 -1.98418 TIMING: 39175000 CPU: 4678.35, 0.00981698/step Wall: 4678.35, 0.00981698/step, 29.5191 hours remaining, 3794.250000 MB of memory 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 1911.4469 10489.3874 6950.9884 87.4857 -81358.9247 621.3529 0.0000 0.0000 24259.7303 -37038.5331 308.2958 -61298.2634 -36870.2027 309.2381 106.4170 121.0774 349066.6640 10.8001 10.7914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39175000 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 LDB: ============= START OF LOAD BALANCING ============== 4683.49 LDB: ============== END OF LOAD BALANCING =============== 4683.49 LDB: =============== DONE WITH MIGRATION ================ 4683.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4683.89 LDB: Largest compute 2547 load 0.042588 is 12.9% of average load 0.329332 LDB: Average compute 0.012464 is 3.8% of average load 0.329332 LDB: TIME 4683.89 LOAD: AVG 0.329332 MAX 0.355294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4683.89 LOAD: AVG 0.329332 MAX 0.355294 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4683.89 LOAD: AVG 0.329332 MAX 0.348388 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4683.9 LDB: =============== DONE WITH MIGRATION ================ 4683.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39175500 -408.119 16.8937 -60.5108 16.8937 240.956 -219.237 -60.5108 -219.237 47.8963 GPRESSURE: 39175500 -331.583 -23.3521 70.9071 25.0482 337.121 -371.896 -107.869 -51.2799 -24.0298 PRESSAVG: 39175500 -87.0873 41.5445 -62.6609 41.5445 58.7406 -21.1207 -62.6609 -21.1207 -1.72744 GPRESSAVG: 39175500 -87.1901 42.4236 -61.7622 42.4315 60.1904 -21.7748 -64.3734 -21.249 -2.25735 TIMING: 39175500 CPU: 4683.27, 0.00983047/step Wall: 4683.27, 0.00983047/step, 29.5583 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39175500 1921.7925 10523.4777 6919.8723 78.8434 -81471.9372 674.3942 0.0000 0.0000 24527.6712 -36825.8860 311.7008 -61353.5571 -36647.5183 310.6751 -39.7554 -6.1640 350450.5714 -10.0247 -9.7523 PRESSURE: 39176000 209.917 26.379 -155.912 26.379 -167.182 139.008 -155.912 139.008 -391.863 GPRESSURE: 39176000 110.993 -7.03558 -144.979 110.236 -8.47885 -62.3466 -19.7286 273.842 -363.121 PRESSAVG: 39176000 -25.7477 76.4678 -10.9852 76.4678 76.0701 -2.18027 -10.9852 -2.18027 -3.91382 GPRESSAVG: 39176000 -26.1035 76.8215 -10.6154 77.0881 76.4535 -3.5966 -11.3166 -1.2886 -4.19548 TIMING: 39176000 CPU: 4688.16, 0.0097845/step Wall: 4688.16, 0.0097845/step, 29.4187 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39176000 1959.5300 10404.6388 6885.9575 84.7238 -81495.7682 843.4023 0.0000 0.0000 24230.5874 -37086.9284 307.9255 -61317.5158 -36906.8364 310.4370 -116.3759 -86.8689 350964.0311 15.4695 15.3848 PRESSURE: 39176500 699.926 43.4889 -194.965 43.4889 394.744 -157.901 -194.965 -157.901 40.9945 GPRESSURE: 39176500 652.408 323.47 -115.43 -107.693 280.316 -152.978 -152.848 -137.124 217.186 PRESSAVG: 39176500 -38.055 17.9854 -19.4535 17.9854 2.10754 2.22313 -19.4535 2.22313 -5.34285 GPRESSAVG: 39176500 -38.8252 22.293 -18.9441 18.8607 5.11365 2.11544 -17.0307 3.54302 -6.17827 TIMING: 39176500 CPU: 4693.03, 0.00973934/step Wall: 4693.03, 0.00973934/step, 29.2816 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39176500 1880.3845 10453.0472 6964.5186 105.3251 -81504.1802 505.6118 0.0000 0.0000 24269.2417 -37326.0513 308.4167 -61595.2931 -37145.1141 309.0679 378.5549 383.3033 350498.0717 -13.7634 -13.2966 LDB: ============= START OF LOAD BALANCING ============== 4699.1 LDB: ============== END OF LOAD BALANCING =============== 4699.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4699.1 LDB: ============= START OF LOAD BALANCING ============== 4699.49 LDB: Largest compute 2522 load 0.044002 is 13.4% of average load 0.329557 LDB: Average compute 0.012488 is 3.8% of average load 0.329557 LDB: TIME 4699.49 LOAD: AVG 0.329557 MAX 0.35761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4699.49 LOAD: AVG 0.329557 MAX 0.35761 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4699.49 LOAD: AVG 0.329557 MAX 0.348892 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4699.5 LDB: =============== DONE WITH MIGRATION ================ 4699.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39177000 -579.374 -246.938 -93.0346 -246.938 726.188 -77.952 -93.0346 -77.952 259.439 GPRESSURE: 39177000 -518.74 -117.425 7.44104 -243.775 813.811 -199.807 -220.621 -156.299 189.621 PRESSAVG: 39177000 0.318926 -5.79481 -23.505 -5.79481 2.31395 -28.7591 -23.505 -28.7591 -36.985 GPRESSAVG: 39177000 -0.105885 -7.16087 -22.7713 -4.62121 3.21875 -29.9831 -24.3735 -29.203 -37.2706 TIMING: 39177000 CPU: 4697.9, 0.00974024/step Wall: 4697.9, 0.00974024/step, 29.2829 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39177000 1891.9652 10444.0948 6854.0166 99.7645 -81716.6449 740.2769 0.0000 0.0000 24378.7834 -37307.7434 309.8088 -61686.5269 -37145.3313 309.2292 135.4173 161.5639 350339.4931 -11.4507 -11.3859 PRESSURE: 39177500 -176.819 -94.9216 -160.547 -94.9216 250.163 -500.842 -160.547 -500.842 -84.7744 GPRESSURE: 39177500 -185.398 -65.3519 -238.866 -32.9053 247.333 -310.909 -255.676 -457.498 18.3864 PRESSAVG: 39177500 -16.0966 5.25282 8.555 5.25282 -24.8064 40.5401 8.555 40.5401 -18.6747 GPRESSAVG: 39177500 -13.1194 5.4919 7.96964 5.16613 -25.3626 40.238 8.29772 40.121 -19.5275 TIMING: 39177500 CPU: 4702.76, 0.00973367/step Wall: 4702.76, 0.00973366/step, 29.2618 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39177500 1908.2232 10367.8302 6903.8181 77.6905 -81329.9218 442.2285 0.0000 0.0000 24525.4789 -37104.6525 311.6730 -61630.1314 -36933.5335 309.0529 -3.8102 26.7736 350480.5936 -19.8592 -19.3365 PRESSURE: 39178000 -98.8888 3.06918 -296.872 3.06918 52.6907 -202.062 -296.872 -202.062 137.335 GPRESSURE: 39178000 -127.714 -54.5585 -336.661 46.3236 36.4594 -285.374 -401.171 -85.6967 260.814 PRESSAVG: 39178000 20.0069 36.9491 4.31733 36.9491 -58.133 -27.8051 4.31733 -27.8051 -1.71596 GPRESSAVG: 39178000 18.4183 35.9396 4.9422 36.955 -58.7882 -27.4408 6.26257 -29.3493 -2.26559 TIMING: 39178000 CPU: 4707.65, 0.00977216/step Wall: 4707.65, 0.00977216/step, 29.3762 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39178000 1919.2669 10257.5593 6901.0571 105.5085 -81457.0262 685.2918 0.0000 0.0000 24336.8251 -37251.5175 309.2755 -61588.3427 -37068.2312 309.4059 30.3791 56.5200 349497.8721 -13.2807 -14.2118 PRESSURE: 39178500 -133.144 187.04 113.541 187.04 -589.4 -12.3849 113.541 -12.3849 -379.924 GPRESSURE: 39178500 -204.877 29.2205 12.4001 3.10367 -599.225 -152.353 219.696 251.215 -264.212 PRESSAVG: 39178500 49.0532 19.5195 -32.0368 19.5195 -24.0183 20.9588 -32.0368 20.9588 -9.59702 GPRESSAVG: 39178500 47.4084 21.94 -31.4816 18.8835 -22.2176 22.0597 -32.4203 22.8331 -9.05152 TIMING: 39178500 CPU: 4712.55, 0.00979289/step Wall: 4712.55, 0.00979289/step, 29.4372 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39178500 1871.9679 10494.2590 6932.8155 91.7278 -81514.8177 628.8707 0.0000 0.0000 24424.6086 -37070.5681 310.3911 -61495.1767 -36895.6116 309.7614 -367.4894 -356.1048 351642.1459 5.1460 5.3798 LDB: ============= START OF LOAD BALANCING ============== 4714.74 LDB: ============== END OF LOAD BALANCING =============== 4714.74 LDB: =============== DONE WITH MIGRATION ================ 4714.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4715.14 LDB: Largest compute 2463 load 0.045572 is 13.8% of average load 0.329598 LDB: Average compute 0.012422 is 3.8% of average load 0.329598 LDB: TIME 4715.14 LOAD: AVG 0.329598 MAX 0.357495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4715.14 LOAD: AVG 0.329598 MAX 0.357495 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4715.14 LOAD: AVG 0.329598 MAX 0.347862 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4715.15 LDB: =============== DONE WITH MIGRATION ================ 4715.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 39179000 231.732 -90.8059 -201.003 -90.8059 458.967 77.7382 -201.003 77.7382 34.2572 GPRESSURE: 39179000 274.59 -236.161 -264.227 -147.65 565.931 101.487 -309.376 134.495 75.1929 PRESSAVG: 39179000 48.1573 10.0156 -42.0826 10.0156 -37.1249 44.422 -42.0826 44.422 -1.69565 GPRESSAVG: 39179000 46.3729 9.60206 -43.449 10.5907 -36.0551 46.3095 -43.4608 44.6345 -1.18821 TIMING: 39179000 CPU: 4717.49, 0.00987891/step Wall: 4717.49, 0.00987891/step, 29.6944 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39179000 1926.8893 10499.4700 6889.4036 85.3776 -81912.3600 809.2706 0.0000 0.0000 24530.8533 -37171.0956 311.7413 -61701.9489 -36992.8770 309.7193 241.6519 305.2382 349340.1412 3.1122 3.0432 PRESSURE: 39179500 62.6112 408.191 -373.283 408.191 -30.5921 -147.339 -373.283 -147.339 612.127 GPRESSURE: 39179500 80.5343 300.508 -394.233 324.707 25.2974 -294.75 -217.429 -90.5995 640.598 PRESSAVG: 39179500 -11.6476 7.05316 -51.8395 7.05316 31.8697 30.811 -51.8395 30.811 -10.2374 GPRESSAVG: 39179500 -11.0115 8.94383 -50.0461 6.88996 32.7582 30.0288 -52.3246 29.2586 -10.6485 TIMING: 39179500 CPU: 4722.38, 0.00978097/step Wall: 4722.38, 0.00978097/step, 29.3986 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39179500 1916.5233 10381.9759 6935.2914 87.1701 -81163.0542 431.2941 0.0000 0.0000 24351.0410 -37059.7584 309.4562 -61410.7994 -36884.3127 309.5509 214.7155 248.8099 349998.3546 3.3282 3.6994 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 215.643 -29.8433 7.72786 -29.8433 -127.341 -91.3162 7.72786 -91.3162 56.3034 GPRESSURE: 39180000 268.358 -80.8756 -37.7871 34.5595 -72.375 96.1384 82.2144 -263.258 -1.23824 PRESSAVG: 39180000 -6.18695 56.4873 22.6601 56.4873 -49.1003 28.3045 22.6601 28.3045 8.06802 GPRESSAVG: 39180000 -3.71894 55.7673 22.7999 57.3676 -48.6181 30.2684 23.0228 26.4708 7.54156 TIMING: 39180000 CPU: 4727.39, 0.0100346/step Wall: 4727.39, 0.0100346/step, 30.1595 hours remaining, 3794.250000 MB of memory 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 1905.5256 10440.2254 6831.2955 85.3761 -81230.5378 606.3473 0.0000 0.0000 24380.4161 -36981.3517 309.8295 -61361.7678 -36798.9288 310.0003 48.2018 64.9150 352548.1621 -15.7397 -14.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39180000 LDB: ============= START OF LOAD BALANCING ============== 4730.59 LDB: ============== END OF LOAD BALANCING =============== 4730.59 LDB: =============== DONE WITH MIGRATION ================ 4730.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4730.98 LDB: Largest compute 2463 load 0.042150 is 12.8% of average load 0.328998 LDB: Average compute 0.012418 is 3.8% of average load 0.328998 LDB: TIME 4730.98 LOAD: AVG 0.328998 MAX 0.352381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4730.98 LOAD: AVG 0.328998 MAX 0.352381 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4730.98 LOAD: AVG 0.328998 MAX 0.348114 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4730.99 LDB: =============== DONE WITH MIGRATION ================ 4730.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39180500 357.656 215.759 296.892 215.759 411.735 -274.966 296.892 -274.966 390.304 GPRESSURE: 39180500 395.765 291.634 226.869 155.86 345.821 -325.089 295.577 -300.979 536.279 PRESSAVG: 39180500 67.4692 -8.54327 6.67318 -8.54327 -44.1083 29.9124 6.67318 29.9124 13.7602 GPRESSAVG: 39180500 67.3692 -9.08868 6.56307 -8.42212 -46.11 28.1151 5.84307 31.4769 13.4228 TIMING: 39180500 CPU: 4732.29, 0.00979997/step Wall: 4732.29, 0.00979997/step, 29.453 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39180500 1901.7259 10476.9219 6909.0565 106.1274 -81737.7770 827.1080 0.0000 0.0000 24287.6870 -37229.1502 308.6511 -61516.8372 -37042.7155 309.8009 386.5651 425.9552 349263.8826 12.3737 11.5607 PRESSURE: 39181000 -353.356 -135.451 114.012 -135.451 -120.568 82.7704 114.012 82.7704 -372.13 GPRESSURE: 39181000 -283.288 -31.4661 4.12297 -119.481 -24.9202 46.0303 259.65 133.767 -481.983 PRESSAVG: 39181000 9.34897 -33.8258 -3.60522 -33.8258 8.29437 11.0455 -3.60522 11.0455 6.57493 GPRESSAVG: 39181000 8.22745 -32.9987 -3.25507 -32.1908 9.70315 11.2565 -3.93535 12.1855 5.87693 TIMING: 39181000 CPU: 4737.17, 0.00974944/step Wall: 4737.17, 0.00974944/step, 29.2998 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39181000 1926.6507 10489.3027 6870.0889 87.7706 -81696.5393 697.8336 0.0000 0.0000 24492.9457 -37131.9471 311.2595 -61624.8928 -36959.0956 310.1898 -282.0180 -263.3973 349888.0154 8.0728 7.9358 PRESSURE: 39181500 -322.534 29.2351 -236.048 29.2351 -479.878 -45.6991 -236.048 -45.6991 -235.091 GPRESSURE: 39181500 -336.953 -88.9237 -202.997 199.343 -545.656 -73.3923 -158.977 -37.9222 -111.947 PRESSAVG: 39181500 73.1128 29.1824 -20.898 29.1824 -25.1618 34.2321 -20.898 34.2321 22.7441 GPRESSAVG: 39181500 72.8897 30.1787 -20.6776 29.2345 -25.5787 34.3233 -20.9655 32.7956 24.8769 TIMING: 39181500 CPU: 4742.08, 0.00982266/step Wall: 4742.08, 0.00982266/step, 29.5185 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39181500 1948.6360 10510.8109 6937.8463 82.6126 -81254.6268 497.1146 0.0000 0.0000 24400.9104 -36876.6960 310.0899 -61277.6064 -36696.5770 310.8979 -345.8343 -331.5187 350906.3456 23.5650 24.0626 LDB: ============= START OF LOAD BALANCING ============== 4746.23 LDB: ============== END OF LOAD BALANCING =============== 4746.23 LDB: =============== DONE WITH MIGRATION ================ 4746.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4746.62 LDB: Largest compute 2547 load 0.042256 is 12.8% of average load 0.328919 LDB: Average compute 0.012416 is 3.8% of average load 0.328919 LDB: TIME 4746.62 LOAD: AVG 0.328919 MAX 0.36166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4746.62 LOAD: AVG 0.328919 MAX 0.36166 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4746.62 LOAD: AVG 0.328919 MAX 0.347795 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4746.63 LDB: =============== DONE WITH MIGRATION ================ 4746.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39182000 94.6678 -53.5692 -93.2536 -53.5692 89.9832 -62.7966 -93.2536 -62.7966 26.3649 GPRESSURE: 39182000 45.2203 51.3489 -38.2185 -106.691 121.51 -115.454 -196.077 -61.365 133.405 PRESSAVG: 39182000 24.428 -20.2812 -67.4907 -20.2812 -63.3563 14.3965 -67.4907 14.3965 3.09389 GPRESSAVG: 39182000 23.8326 -21.7162 -68.5108 -20.4442 -62.3646 14.1474 -66.9324 15.3412 2.39075 TIMING: 39182000 CPU: 4746.99, 0.00982594/step Wall: 4746.99, 0.00982594/step, 29.527 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39182000 1921.4402 10468.8628 6935.6361 96.9779 -81674.9461 872.2723 0.0000 0.0000 24651.8421 -36727.9147 313.2788 -61379.7568 -36545.4542 310.8404 70.3386 100.0452 350179.8812 -11.9448 -12.0471 PRESSURE: 39182500 254.58 106.609 -119.38 106.609 -42.4927 -6.50232 -119.38 -6.50232 1154.35 GPRESSURE: 39182500 302.053 191.99 -258.294 168.941 151.255 18.117 -68.2345 -171.22 991.908 PRESSAVG: 39182500 65.457 61.4557 -17.2168 61.4557 -50.8667 57.9455 -17.2168 57.9455 24.0015 GPRESSAVG: 39182500 65.4926 58.9305 -16.1398 61.1269 -49.742 55.1413 -17.3881 57.858 24.4458 TIMING: 39182500 CPU: 4751.91, 0.00984179/step Wall: 4751.91, 0.00984179/step, 29.5732 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39182500 1919.6871 10577.0149 6953.2725 92.3945 -81513.1306 757.4183 0.0000 0.0000 24440.0373 -36773.3060 310.5872 -61213.3433 -36607.9189 311.5864 455.4778 481.7388 350786.5036 12.8639 13.3988 PRESSURE: 39183000 -6.08515 80.3958 -355.857 80.3958 114.552 59.1279 -355.857 59.1279 -151.883 GPRESSURE: 39183000 -61.6813 307.231 -277.553 17.9568 125.626 241.053 -542.761 182.599 -38.8443 PRESSAVG: 39183000 7.22852 62.7993 -46.0691 62.7993 5.70394 -38.4424 -46.0691 -38.4424 -0.904655 GPRESSAVG: 39183000 7.14439 64.533 -46.7495 63.5675 4.10308 -36.3971 -46.7279 -39.1601 -0.771674 TIMING: 39183000 CPU: 4756.84, 0.0098543/step Wall: 4756.84, 0.0098543/step, 29.6094 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39183000 1866.6010 10557.3772 6919.9472 88.1945 -81520.2058 765.0140 0.0000 0.0000 24484.9677 -36838.1041 311.1582 -61323.0719 -36661.4820 311.4558 -14.4721 8.3669 350406.1799 4.0093 3.4919 LDB: ============= START OF LOAD BALANCING ============== 4762.01 LDB: ============== END OF LOAD BALANCING =============== 4762.01 LDB: =============== DONE WITH MIGRATION ================ 4762.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4762.41 LDB: Largest compute 78 load 0.041882 is 12.7% of average load 0.330427 LDB: Average compute 0.012425 is 3.8% of average load 0.330427 LDB: TIME 4762.41 LOAD: AVG 0.330427 MAX 0.356961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4762.41 LOAD: AVG 0.330427 MAX 0.356961 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4762.41 LOAD: AVG 0.330427 MAX 0.349922 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4762.42 LDB: =============== DONE WITH MIGRATION ================ 4762.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39183500 547.683 301.986 -308.965 301.986 -336.168 396.526 -308.965 396.526 204.448 GPRESSURE: 39183500 375.001 428.726 -283.727 239.264 -170.104 401.259 -325.439 551.445 286.164 PRESSAVG: 39183500 6.64254 67.6933 -26.0323 67.6933 13.895 12.2721 -26.0323 12.2721 -12.8044 GPRESSAVG: 39183500 5.83572 66.0816 -24.847 68.7811 11.8872 11.3925 -26.4285 11.3442 -13.2081 TIMING: 39183500 CPU: 4761.81, 0.00993219/step Wall: 4761.81, 0.00993219/step, 29.8421 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39183500 1942.6200 10452.5069 6920.8109 85.1896 -81746.5248 784.0210 0.0000 0.0000 24365.7974 -37195.5789 309.6437 -61561.3763 -37022.4152 310.2304 138.6545 163.6871 351014.4167 2.5777 1.5049 PRESSURE: 39184000 80.9864 34.5745 15.7856 34.5745 -115.249 -51.9064 15.7856 -51.9064 812.778 GPRESSURE: 39184000 123.325 161.653 19.1408 92.3743 -48.2313 -83.4664 74.1736 -5.18243 814.578 PRESSAVG: 39184000 20.3075 72.1981 -14.3055 72.1981 -60.4378 43.6616 -14.3055 43.6616 -5.08302 GPRESSAVG: 39184000 20.4336 70.5042 -14.446 70.9745 -60.9071 44.2325 -14.0089 42.8477 -5.7207 TIMING: 39184000 CPU: 4766.76, 0.00989651/step Wall: 4766.76, 0.00989651/step, 29.7335 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39184000 1875.7723 10319.4829 6878.1771 84.3180 -81539.4564 653.6099 0.0000 0.0000 24358.5105 -37369.5857 309.5511 -61728.0962 -37191.4567 309.5661 259.5053 296.5570 350081.1806 -15.0711 -15.3981 PRESSURE: 39184500 -227.132 488.733 -25.7894 488.733 237.598 -111.936 -25.7894 -111.936 -290.61 GPRESSURE: 39184500 -84.0977 303.618 -134.713 345.936 167.951 -93.9041 161.086 147.084 -333.004 PRESSAVG: 39184500 19.5897 8.77717 -28.1012 8.77717 -41.6166 33.1376 -28.1012 33.1376 4.35066 GPRESSAVG: 39184500 20.2622 9.28312 -27.9086 8.69456 -40.8966 32.5632 -28.3728 34.0848 2.10719 TIMING: 39184500 CPU: 4771.67, 0.00983876/step Wall: 4771.67, 0.00983876/step, 29.5586 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39184500 1980.9190 10431.5282 6965.5222 84.5712 -81536.1279 733.2899 0.0000 0.0000 24273.2014 -37067.0960 308.4670 -61340.2974 -36893.4385 309.5088 -93.3810 -83.0504 349995.6188 -5.8921 -6.1757 LDB: ============= START OF LOAD BALANCING ============== 4777.78 LDB: ============== END OF LOAD BALANCING =============== 4777.78 LDB: =============== DONE WITH MIGRATION ================ 4777.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4778.18 LDB: Largest compute 77 load 0.041550 is 12.5% of average load 0.331214 LDB: Average compute 0.012507 is 3.8% of average load 0.331214 LDB: TIME 4778.18 LOAD: AVG 0.331214 MAX 0.360083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4778.18 LOAD: AVG 0.331214 MAX 0.360083 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4778.18 LOAD: AVG 0.331214 MAX 0.350896 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4778.18 LDB: =============== DONE WITH MIGRATION ================ 4778.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39185000 16.1814 -183.645 -477.364 -183.645 -390.37 -379.186 -477.364 -379.186 -349.729 GPRESSURE: 39185000 -38.0824 14.0407 -455.093 -260.055 -318.007 -375.963 -325.703 -580.075 -311.857 PRESSAVG: 39185000 65.3913 40.041 26.5908 40.041 -45.2707 31.2771 26.5908 31.2771 -5.11757 GPRESSAVG: 39185000 65.2135 40.3483 26.5659 40.6664 -44.9958 31.7965 26.0202 29.8558 -5.0515 TIMING: 39185000 CPU: 4776.59, 0.00983225/step Wall: 4776.59, 0.00983225/step, 29.5377 hours remaining, 3794.250000 MB of memory 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 1936.3196 10633.8453 6962.9694 83.8909 -81501.8617 637.0961 0.0000 0.0000 24492.2069 -36755.5335 311.2502 -61247.7405 -36575.7127 311.2630 -241.3058 -222.6487 348867.0720 5.0010 5.0554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39185000 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: 39185500 -26.3144 -195.756 -147.856 -195.756 -627.967 37.0455 -147.856 37.0455 -317.69 GPRESSURE: 39185500 -14.8638 -115.76 -164.26 -117.502 -647.003 31.5716 -92.8261 -116.475 -257.978 PRESSAVG: 39185500 25.6847 -22.1327 -53.159 -22.1327 40.0161 -10.4444 -53.159 -10.4444 -1.18731 GPRESSAVG: 39185500 27.3168 -21.3926 -54.0966 -19.9179 38.0314 -8.41504 -55.5063 -11.9398 -1.5182 TIMING: 39185500 CPU: 4781.49, 0.00980248/step Wall: 4781.49, 0.00980248/step, 29.4469 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39185500 1933.0863 10617.8954 6940.4006 97.2463 -81481.0638 574.4667 0.0000 0.0000 24508.1786 -36809.7900 311.4531 -61317.9686 -36638.5834 312.5050 -323.9906 -306.6149 349405.1362 21.5045 21.2767 PRESSURE: 39186000 -31.864 75.5821 402.306 75.5821 -433.616 -72.1622 402.306 -72.1622 115.354 GPRESSURE: 39186000 24.9512 3.98194 305.577 175.365 -449.082 8.3154 432.703 -80.843 112.47 PRESSAVG: 39186000 12.7776 -11.9693 58.1948 -11.9693 20.3828 40.4012 58.1948 40.4012 -10.8331 GPRESSAVG: 39186000 11.2943 -12.6411 58.755 -12.2706 22.801 38.6659 58.8345 41.5998 -10.5186 TIMING: 39186000 CPU: 4786.4, 0.00982385/step Wall: 4786.4, 0.00982386/step, 29.5098 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39186000 1926.8788 10487.4584 6941.5039 80.2171 -81617.3053 803.9036 0.0000 0.0000 24414.3127 -36963.0308 310.2603 -61377.3435 -36784.0994 311.2684 -116.7086 -103.8870 350657.4199 7.4424 7.8589 PRESSURE: 39186500 -193.904 136.879 455.898 136.879 169.5 -297.632 455.898 -297.632 -234.844 GPRESSURE: 39186500 -120.574 139.713 405.851 141.547 191.819 -256.667 369.674 -363.451 -267.041 PRESSAVG: 39186500 -4.59383 57.937 0.500467 57.937 -8.82639 56.3679 0.500467 56.3679 6.15971 GPRESSAVG: 39186500 -5.65584 58.3055 0.350107 57.9255 -8.20972 57.2786 0.215262 54.513 6.04514 TIMING: 39186500 CPU: 4791.34, 0.0098708/step Wall: 4791.34, 0.0098708/step, 29.6494 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39186500 1896.4458 10443.0150 6907.5862 89.2424 -81478.8774 599.2311 0.0000 0.0000 24354.5282 -37188.8287 309.5005 -61543.3569 -37007.1942 309.9551 -86.4162 -65.2654 349525.0888 -2.4202 -2.6068 LDB: ============= START OF LOAD BALANCING ============== 4793.53 LDB: ============== END OF LOAD BALANCING =============== 4793.53 LDB: =============== DONE WITH MIGRATION ================ 4793.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4793.93 LDB: Largest compute 2657 load 0.042689 is 12.9% of average load 0.330646 LDB: Average compute 0.012492 is 3.8% of average load 0.330646 LDB: TIME 4793.93 LOAD: AVG 0.330646 MAX 0.361424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4793.94 LOAD: AVG 0.330646 MAX 0.361424 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4793.94 LOAD: AVG 0.330646 MAX 0.349915 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4793.94 LDB: =============== DONE WITH MIGRATION ================ 4793.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39187000 313.236 87.4636 24.2201 87.4636 -104.258 314.221 24.2201 314.221 108.324 GPRESSURE: 39187000 269.234 150.163 26.19 -1.38579 -76.1177 309.336 6.20883 255.872 126.131 PRESSAVG: 39187000 11.5339 82.5191 65.1808 82.5191 -36.0912 72.9329 65.1808 72.9329 8.72446 GPRESSAVG: 39187000 10.9064 81.1449 65.1083 85.1061 -35.8122 72.1914 66.893 75.0969 8.45148 TIMING: 39187000 CPU: 4796.24, 0.00980876/step Wall: 4796.24, 0.00980876/step, 29.4617 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39187000 1883.2177 10504.1527 6849.4966 102.1609 -81449.3561 554.9683 0.0000 0.0000 24409.6937 -37145.6663 310.2016 -61555.3600 -36963.2943 309.4582 105.7674 106.4157 350366.1886 -5.2776 -5.4848 PRESSURE: 39187500 -508.716 104.474 338.995 104.474 -529.334 30.2989 338.995 30.2989 354.431 GPRESSURE: 39187500 -457.883 209.881 261.124 48.0782 -385.632 86.5988 376.074 -167.979 227.77 PRESSAVG: 39187500 -11.2341 54.9863 2.91576 54.9863 38.6856 -30.4686 2.91576 -30.4686 17.3479 GPRESSAVG: 39187500 -12.5927 53.4218 4.2822 55.0614 38.6695 -29.8732 3.01502 -30.386 17.0098 TIMING: 39187500 CPU: 4801.14, 0.00979035/step Wall: 4801.14, 0.00979035/step, 29.405 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39187500 1865.6563 10375.7462 6899.8036 88.7664 -81125.2928 363.7322 0.0000 0.0000 24522.9518 -37008.6363 311.6409 -61531.5881 -36821.6777 310.8257 -227.8732 -205.2485 350033.4943 14.9331 14.3622 PRESSURE: 39188000 -161.831 36.7731 114.534 36.7731 -34.3864 346.541 114.534 346.541 56.6898 GPRESSURE: 39188000 -43.0415 -70.7789 2.45505 -6.52018 60.9091 361.481 167.131 285.298 -129.238 PRESSAVG: 39188000 -44.9653 56.6812 -7.09507 56.6812 53.696 22.7804 -7.09507 22.7804 -5.15924 GPRESSAVG: 39188000 -46.9042 57.7785 -6.62259 55.0006 53.9782 24.6211 -6.39734 20.6224 -5.13706 TIMING: 39188000 CPU: 4806.05, 0.0098212/step Wall: 4806.05, 0.0098212/step, 29.4963 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39188000 1888.8464 10535.6570 6905.6211 87.4940 -81494.3980 527.2486 0.0000 0.0000 24531.0587 -37018.4724 311.7439 -61549.5311 -36850.5278 310.7065 -46.5091 -37.1233 349263.6677 1.1905 0.6456 LDB: ============= START OF LOAD BALANCING ============== 4809.21 LDB: ============== END OF LOAD BALANCING =============== 4809.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4809.22 LDB: ============= START OF LOAD BALANCING ============== 4809.6 LDB: Largest compute 2463 load 0.043483 is 13.2% of average load 0.328897 LDB: Average compute 0.012443 is 3.8% of average load 0.328897 LDB: TIME 4809.61 LOAD: AVG 0.328897 MAX 0.351976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4809.61 LOAD: AVG 0.328897 MAX 0.351976 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4809.61 LOAD: AVG 0.328897 MAX 0.348276 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4809.61 LDB: =============== DONE WITH MIGRATION ================ 4809.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39188500 549.818 -250.656 -393.726 -250.656 322.167 -35.18 -393.726 -35.18 163.277 GPRESSURE: 39188500 426.282 -194.367 -469.222 -168.365 457.571 53.1792 -500.816 101.071 194.611 PRESSAVG: 39188500 -14.2648 -0.154739 -39.5667 -0.154739 57.1035 -18.1012 -39.5667 -18.1012 -10.453 GPRESSAVG: 39188500 -13.6334 0.58794 -40.0883 0.943819 56.2992 -15.6582 -41.4504 -16.8601 -10.0408 TIMING: 39188500 CPU: 4810.94, 0.00977576/step Wall: 4810.94, 0.00977576/step, 29.3585 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39188500 1926.4050 10428.5534 6885.8683 92.6048 -81492.5237 628.7519 0.0000 0.0000 24363.2079 -37167.1324 309.6108 -61530.3403 -36984.9977 310.9463 345.0873 359.4880 349436.7493 10.7952 10.8750 PRESSURE: 39189000 -72.4085 8.44773 274.294 8.44773 339.123 136.7 274.294 136.7 260.713 GPRESSURE: 39189000 -108.081 -31.4163 216.691 24.4654 396.362 69.2324 340.726 139.983 328.669 PRESSAVG: 39189000 -14.5288 23.1347 -98.4237 23.1347 54.3225 12.0831 -98.4237 12.0831 -12.7255 GPRESSAVG: 39189000 -15.6688 23.9024 -98.8204 24.2694 53.6987 10.8478 -98.9387 10.3783 -12.6468 TIMING: 39189000 CPU: 4815.81, 0.00974854/step Wall: 4815.81, 0.00974853/step, 29.2754 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39189000 1870.7232 10364.3509 6942.0065 90.3875 -81489.7640 649.0648 0.0000 0.0000 24244.5068 -37328.7243 308.1023 -61573.2310 -37143.6589 309.7337 175.8090 205.6503 351712.6907 9.0227 8.4610 PRESSURE: 39189500 -183.506 339.817 221.484 339.817 385.597 235.409 221.484 235.409 28.348 GPRESSURE: 39189500 -30.1421 154.628 317.664 281.24 303.241 327.658 100.494 96.3461 89.4169 PRESSAVG: 39189500 -6.16197 20.3388 2.00927 20.3388 32.7683 10.2134 2.00927 10.2134 9.86679 GPRESSAVG: 39189500 -5.29386 20.3729 2.11836 20.2162 33.3257 11.3291 2.12805 7.06227 10.3338 TIMING: 39189500 CPU: 4820.69, 0.00975397/step Wall: 4820.69, 0.00975397/step, 29.2904 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39189500 1856.5346 10376.2184 6897.5080 102.5642 -81324.5898 760.9575 0.0000 0.0000 24270.2096 -37060.5974 308.4290 -61330.8070 -36876.3111 309.0359 76.8130 120.8386 351613.6120 12.1577 12.7886 LDB: ============= START OF LOAD BALANCING ============== 4824.84 LDB: ============== END OF LOAD BALANCING =============== 4824.84 LDB: =============== DONE WITH MIGRATION ================ 4824.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4825.23 LDB: Largest compute 107 load 0.042463 is 12.9% of average load 0.329637 LDB: Average compute 0.012414 is 3.8% of average load 0.329637 LDB: TIME 4825.23 LOAD: AVG 0.329637 MAX 0.354023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4825.24 LOAD: AVG 0.329637 MAX 0.354023 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4825.24 LOAD: AVG 0.329637 MAX 0.348762 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4825.24 LDB: =============== DONE WITH MIGRATION ================ 4825.24 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 68.7505 80.0133 105.911 80.0133 238.645 -486.135 105.911 -486.135 116.305 GPRESSURE: 39190000 126.676 84.4207 102.272 36.4755 209.681 -506.719 192.733 -328.786 67.2341 PRESSAVG: 39190000 -17.6937 -30.4736 26.4425 -30.4736 4.06957 -40.9905 26.4425 -40.9905 14.1912 GPRESSAVG: 39190000 -20.0758 -30.4178 24.0544 -29.4856 5.2414 -42.3247 28.1071 -40.4295 13.7887 TIMING: 39190000 CPU: 4825.61, 0.00984964/step Wall: 4825.61, 0.00984964/step, 29.5763 hours remaining, 3794.250000 MB of memory 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 1924.9359 10517.3179 6897.6134 112.3269 -81329.8073 735.3837 0.0000 0.0000 24286.9496 -36855.2798 308.6417 -61142.2294 -36673.4423 310.2230 141.2336 134.5301 351181.1286 0.1890 -0.3486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39190000 PRESSURE: 39190500 87.7387 -43.9724 68.6619 -43.9724 316.835 137.153 68.6619 137.153 -606.718 GPRESSURE: 39190500 27.09 -91.7807 15.3901 -54.2175 316.646 -55.0568 7.95859 150.003 -457.978 PRESSAVG: 39190500 11.0299 65.8052 56.2709 65.8052 29.0605 -41.1656 56.2709 -41.1656 15.832 GPRESSAVG: 39190500 12.0641 65.6566 57.0309 68.2003 30.3065 -42.1177 53.7161 -41.7553 16.8431 TIMING: 39190500 CPU: 4830.49, 0.00975722/step Wall: 4830.49, 0.00975722/step, 29.2974 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39190500 1967.4205 10489.9575 6936.2822 96.9531 -81440.3431 784.9625 0.0000 0.0000 24403.2139 -36761.5535 310.1192 -61164.7674 -36576.2326 310.1245 -67.3816 -38.0805 351424.9522 18.6408 19.7379 PRESSURE: 39191000 -166.739 186.918 139.372 186.918 79.5556 -292.516 139.372 -292.516 41.8227 GPRESSURE: 39191000 -116.76 134.233 103.195 216.977 95.1753 -287.852 226.436 -336.169 -20.9395 PRESSAVG: 39191000 -19.019 3.41367 21.5377 3.41367 3.82959 -2.19361 21.5377 -2.19361 -4.30963 GPRESSAVG: 39191000 -19.8505 4.514 19.6204 3.86256 4.19838 -2.8799 20.9436 -1.11346 -4.67238 TIMING: 39191000 CPU: 4835.34, 0.00970131/step Wall: 4835.34, 0.00970131/step, 29.1282 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39191000 1920.3597 10539.7188 6929.3868 89.8498 -81442.2495 546.5316 0.0000 0.0000 24400.0079 -37016.3950 310.0785 -61416.4029 -36837.0173 310.8229 -15.1202 -14.1748 351897.6167 -6.4997 -6.7748 LDB: ============= START OF LOAD BALANCING ============== 4840.46 LDB: ============== END OF LOAD BALANCING =============== 4840.46 LDB: =============== DONE WITH MIGRATION ================ 4840.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4840.85 LDB: Largest compute 2514 load 0.040924 is 12.4% of average load 0.329876 LDB: Average compute 0.012438 is 3.8% of average load 0.329876 LDB: TIME 4840.86 LOAD: AVG 0.329876 MAX 0.368273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4840.86 LOAD: AVG 0.329876 MAX 0.368273 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4840.86 LOAD: AVG 0.329876 MAX 0.348991 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4840.86 LDB: =============== DONE WITH MIGRATION ================ 4840.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 39191500 -77.3048 534.596 324.285 534.596 -430.419 -192.608 324.285 -192.608 -380.609 GPRESSURE: 39191500 62.1015 303.348 222.226 384.731 -373.38 -59.1426 319.004 -106.825 -417.676 PRESSAVG: 39191500 -1.15421 31.4553 11.6685 31.4553 6.73591 43.9107 11.6685 43.9107 -0.982415 GPRESSAVG: 39191500 -0.332251 31.1085 13.0781 35.3804 6.09374 45.1032 10.9081 42.934 0.317815 TIMING: 39191500 CPU: 4840.23, 0.00977492/step Wall: 4840.23, 0.00977492/step, 29.3479 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39191500 1921.7286 10287.2603 6889.9848 96.6241 -81197.5045 429.2495 0.0000 0.0000 24477.5204 -37095.1369 311.0635 -61572.6573 -36909.5880 309.4587 -296.1107 -242.9846 351272.0722 1.5331 2.0264 PRESSURE: 39192000 281.945 -15.994 -133.712 -15.994 -217.899 -273.629 -133.712 -273.629 -228.649 GPRESSURE: 39192000 338.813 56.7563 -39.0351 -10.2121 -250.682 -361.673 -43.3066 -344.678 -194.406 PRESSAVG: 39192000 28.3106 52.4829 -10.138 52.4829 35.6474 9.24263 -10.138 9.24263 -84.5871 GPRESSAVG: 39192000 28.1838 52.0822 -10.4345 51.1347 36.1193 9.03446 -9.21769 10.4535 -85.0038 TIMING: 39192000 CPU: 4845.1, 0.00973524/step Wall: 4845.1, 0.00973524/step, 29.2274 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39192000 1918.9073 10403.1469 6935.8021 85.6515 -81407.2159 731.6823 0.0000 0.0000 24349.6633 -36982.3624 309.4387 -61332.0258 -36802.9500 310.3279 -54.8677 -35.4248 351500.6846 -6.8764 -6.9002 PRESSURE: 39192500 -425.996 64.6427 -105.266 64.6427 -353.735 276.276 -105.266 276.276 194.898 GPRESSURE: 39192500 -436.439 258.921 -214.714 201.989 -369.823 262.943 -135.72 285.296 308.974 PRESSAVG: 39192500 37.2315 0.0112798 -40.4498 0.0112798 -24.0648 79.6112 -40.4498 79.6112 -12.5118 GPRESSAVG: 39192500 37.4961 -0.53357 -39.5892 -0.384893 -24.219 78.8639 -41.9579 76.3788 -13.7803 TIMING: 39192500 CPU: 4849.99, 0.00978563/step Wall: 4849.99, 0.00978563/step, 29.3773 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39192500 1904.0070 10404.2101 6879.6740 80.8178 -81272.4637 524.7618 0.0000 0.0000 24534.2635 -36944.7296 311.7846 -61478.9930 -36768.1272 311.1649 -194.9442 -165.7627 351309.7298 0.2183 -0.1677 LDB: ============= START OF LOAD BALANCING ============== 4856.07 LDB: ============== END OF LOAD BALANCING =============== 4856.07 LDB: =============== DONE WITH MIGRATION ================ 4856.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4856.46 LDB: Largest compute 78 load 0.041993 is 12.8% of average load 0.328947 LDB: Average compute 0.012435 is 3.8% of average load 0.328947 LDB: TIME 4856.46 LOAD: AVG 0.328947 MAX 0.360745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4856.46 LOAD: AVG 0.328947 MAX 0.360745 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4856.46 LOAD: AVG 0.328947 MAX 0.34849 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4856.47 LDB: =============== DONE WITH MIGRATION ================ 4856.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 39193000 691.498 320.55 2.55661 320.55 152.848 -42.5476 2.55661 -42.5476 -164.986 GPRESSURE: 39193000 664.157 306.196 -41.1257 402.926 125.983 -79.1077 -65.5661 -59.0514 -158.312 PRESSAVG: 39193000 55.0656 46.6558 1.72364 46.6558 -20.6309 83.4058 1.72364 83.4058 -31.2781 GPRESSAVG: 39193000 54.646 46.4248 0.826372 47.6588 -20.9879 84.095 3.19745 84.8544 -30.6872 TIMING: 39193000 CPU: 4854.87, 0.00975063/step Wall: 4854.87, 0.00975063/step, 29.2709 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39193000 1962.0677 10547.2178 6925.3669 104.1654 -81535.8534 765.0324 0.0000 0.0000 24346.3783 -36885.6248 309.3969 -61232.0031 -36708.3790 311.1346 226.4537 210.6095 349911.0439 1.0522 0.9903 PRESSURE: 39193500 87.2805 213.973 180.636 213.973 -406.097 -48.9662 180.636 -48.9662 116.251 GPRESSURE: 39193500 115.175 99.7322 273.452 136.473 -400.92 80.1646 -26.4882 -223.74 153.841 PRESSAVG: 39193500 -51.9653 17.9305 -22.1866 17.9305 30.187 13.2224 -22.1866 13.2224 -3.49655 GPRESSAVG: 39193500 -50.6076 18.0336 -22.8583 17.0353 29.4239 11.9269 -22.0364 13.1374 -4.98905 TIMING: 39193500 CPU: 4859.73, 0.00973566/step Wall: 4859.73, 0.00973566/step, 29.2245 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39193500 1904.0400 10332.6145 6932.8065 75.7705 -81414.6900 553.8250 0.0000 0.0000 24624.5341 -36991.0993 312.9318 -61615.6335 -36799.4506 310.5552 -67.5220 -43.9683 350361.2765 -8.4250 -8.7242 PRESSURE: 39194000 -448.686 -98.7352 -255.889 -98.7352 -3.29693 -97.0385 -255.889 -97.0385 -44.3722 GPRESSURE: 39194000 -415.298 -247.361 -251.125 -94.2703 -112.852 5.81111 -200.298 -89.2267 45.5835 PRESSAVG: 39194000 13.0578 15.9818 -18.9085 15.9818 -12.8967 22.7937 -18.9085 22.7937 9.63396 GPRESSAVG: 39194000 13.0253 16.1823 -17.9635 14.8336 -13.2656 24.3278 -16.6926 24.3265 9.04707 TIMING: 39194000 CPU: 4864.62, 0.00977003/step Wall: 4864.62, 0.00977003/step, 29.3264 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39194000 1892.0731 10409.1121 6938.1789 86.1546 -81457.8132 594.2610 0.0000 0.0000 24219.7174 -37318.3159 307.7873 -61538.0333 -37147.3469 308.6979 -165.4516 -160.8554 350823.4802 3.2650 2.9356 PRESSURE: 39194500 -469.975 289.062 -125.456 289.062 -364.961 -115.719 -125.456 -115.719 -312.895 GPRESSURE: 39194500 -326.554 23.1664 -142.889 -14.1054 -405.018 -81.719 -166.638 -40.7302 -358.401 PRESSAVG: 39194500 -5.34221 -1.89688 23.9107 -1.89688 -34.9561 90.3954 23.9107 90.3954 -18.4125 GPRESSAVG: 39194500 -4.69882 -3.50971 21.4942 -2.53835 -33.4751 90.7496 22.7177 88.8907 -17.3801 TIMING: 39194500 CPU: 4869.48, 0.0097244/step Wall: 4869.48, 0.0097244/step, 29.1881 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39194500 1907.7583 10356.0968 6936.5942 88.8660 -81518.7515 567.2739 0.0000 0.0000 24568.2817 -37093.8805 312.2169 -61662.1622 -36918.7764 309.6513 -382.6104 -363.3245 350434.8294 -19.5703 -18.5180 LDB: ============= START OF LOAD BALANCING ============== 4871.67 LDB: ============== END OF LOAD BALANCING =============== 4871.67 LDB: =============== DONE WITH MIGRATION ================ 4871.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4872.06 LDB: Largest compute 2523 load 0.041374 is 12.6% of average load 0.328955 LDB: Average compute 0.012459 is 3.8% of average load 0.328955 LDB: TIME 4872.06 LOAD: AVG 0.328955 MAX 0.356778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4872.06 LOAD: AVG 0.328955 MAX 0.356778 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4872.07 LOAD: AVG 0.328955 MAX 0.34806 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4872.07 LDB: =============== DONE WITH MIGRATION ================ 4872.07 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 PRESSURE: 39195000 507.04 -226.61 410.862 -226.61 350.808 285.202 410.862 285.202 -299.135 GPRESSURE: 39195000 391.304 -260.934 345.94 -245.01 353.588 180.597 295.442 119.189 -118.96 PRESSAVG: 39195000 16.3859 -8.47855 -46.6874 -8.47855 51.7228 52.7667 -46.6874 52.7667 -4.07778 GPRESSAVG: 39195000 15.0622 -7.71655 -45.8714 -8.95323 49.3261 52.3875 -47.1401 54.0376 -3.9167 TIMING: 39195000 CPU: 4874.39, 0.0098265/step Wall: 4874.39, 0.0098265/step, 29.4932 hours remaining, 3794.250000 MB of memory 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 1912.4188 10358.4435 6948.0294 81.2954 -81516.1344 688.1493 0.0000 0.0000 24334.7938 -37193.0042 309.2497 -61527.7981 -37008.5127 310.3442 186.2378 208.6441 350148.9426 21.3436 20.1572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39195000 WRITING VELOCITIES TO RESTART FILE AT STEP 39195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39195500 -349.098 -131.01 98.4381 -131.01 -719.472 55.8865 98.4381 55.8865 -278.484 GPRESSURE: 39195500 -366.995 13.5507 29.5183 -101.562 -613.014 72.0748 304.446 -17.9567 -280.606 PRESSAVG: 39195500 18.7411 -14.3901 5.75436 -14.3901 -3.108 -16.3083 5.75436 -16.3083 5.89752 GPRESSAVG: 39195500 17.9495 -15.5934 5.10477 -12.6302 -2.58462 -15.3181 6.93951 -18.9054 5.47107 TIMING: 39195500 CPU: 4879.29, 0.0097988/step Wall: 4879.29, 0.0097988/step, 29.4086 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39195500 1940.7432 10437.5614 6911.5381 90.0616 -81419.3277 480.5167 0.0000 0.0000 24437.7676 -37121.1391 310.5583 -61558.9067 -36943.7343 309.5975 -449.0179 -420.2051 349659.7729 7.1769 6.9453 PRESSURE: 39196000 487.435 -1.03941 382.181 -1.03941 -296.702 -175.125 382.181 -175.125 -4.05694 GPRESSURE: 39196000 465.032 43.8638 375.337 123.559 -220.725 38.8652 383.521 -92.1213 -43.9252 PRESSAVG: 39196000 20.3489 65.7319 26.3468 65.7319 -4.68151 17.8394 26.3468 17.8394 20.155 GPRESSAVG: 39196000 19.2172 65.8338 25.4672 63.7018 -5.33544 16.5566 25.4418 19.149 20.1607 TIMING: 39196000 CPU: 4884.21, 0.0098274/step Wall: 4884.21, 0.0098274/step, 29.4931 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39196000 1901.2016 10551.4407 6961.6562 82.6755 -81343.9196 543.4775 0.0000 0.0000 24175.7772 -37127.6909 307.2289 -61303.4681 -36952.7222 310.0256 62.2253 66.7941 350818.3208 11.9408 11.3475 LDB: ============= START OF LOAD BALANCING ============== 4887.37 LDB: ============== END OF LOAD BALANCING =============== 4887.37 LDB: =============== DONE WITH MIGRATION ================ 4887.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4887.77 LDB: Largest compute 107 load 0.041839 is 12.7% of average load 0.330586 LDB: Average compute 0.012461 is 3.8% of average load 0.330586 LDB: TIME 4887.77 LOAD: AVG 0.330586 MAX 0.364043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4887.77 LOAD: AVG 0.330586 MAX 0.364043 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4887.77 LOAD: AVG 0.330586 MAX 0.350226 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4887.77 LDB: =============== DONE WITH MIGRATION ================ 4887.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39196500 17.3146 299.011 -51.2913 299.011 77.5766 101.284 -51.2913 101.284 -120.987 GPRESSURE: 39196500 11.046 297.635 35.05 188.775 113.972 185.873 -97.9153 -87.3042 -125.435 PRESSAVG: 39196500 92.9197 6.01101 39.5643 6.01101 -51.3397 -51.9156 39.5643 -51.9156 14.0217 GPRESSAVG: 39196500 93.3588 8.6585 42.072 5.27002 -52.2102 -51.139 37.7726 -52.7472 15.8374 TIMING: 39196500 CPU: 4889.1, 0.00978836/step Wall: 4889.1, 0.00978836/step, 29.3746 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39196500 1909.4687 10441.1244 6897.8510 97.7162 -81423.3092 618.9949 0.0000 0.0000 24532.4571 -36925.6970 311.7617 -61458.1540 -36746.3392 310.1606 -8.6987 -0.1393 349736.2709 18.5339 18.9953 PRESSURE: 39197000 -104.317 174.814 -147.501 174.814 -313.104 -44.3583 -147.501 -44.3583 309.308 GPRESSURE: 39197000 -85.1477 20.2686 -102.289 74.1916 -220.463 -70.536 -236.93 -49.4873 228.61 PRESSAVG: 39197000 36.2005 -29.0748 4.08406 -29.0748 -4.13562 1.18174 4.08406 1.18174 -0.470107 GPRESSAVG: 39197000 35.6354 -30.6132 2.81934 -27.0164 -3.89597 1.44856 3.95427 0.792008 -2.29653 TIMING: 39197000 CPU: 4894.01, 0.00981347/step Wall: 4894.01, 0.00981347/step, 29.4486 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39197000 1899.1963 10507.7877 6891.5262 87.8359 -81325.8180 551.4674 0.0000 0.0000 24431.2727 -36956.7319 310.4758 -61388.0045 -36786.2814 310.9141 -36.0377 -25.6666 350346.5023 10.5316 9.8143 PRESSURE: 39197500 -54.4852 -90.7449 270.062 -90.7449 -171.373 -48.6492 270.062 -48.6492 -262.495 GPRESSURE: 39197500 -46.3749 16.703 315.291 23.387 -116.071 102.638 294.882 -85.2271 -346.858 PRESSAVG: 39197500 -55.9651 0.151961 4.17827 0.151961 55.3399 8.48973 4.17827 8.48973 1.74749 GPRESSAVG: 39197500 -57.7588 1.89285 4.50966 0.626025 53.8375 8.87364 3.5232 8.60984 3.58089 TIMING: 39197500 CPU: 4898.93, 0.00985072/step Wall: 4898.93, 0.00985072/step, 29.559 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39197500 1963.0041 10453.0646 6913.3710 83.2301 -81076.8127 259.8482 0.0000 0.0000 24496.4599 -36907.8348 311.3042 -61404.2947 -36742.7949 311.3802 -162.7845 -169.7681 349752.9060 0.3741 -0.1134 LDB: ============= START OF LOAD BALANCING ============== 4903.09 LDB: ============== END OF LOAD BALANCING =============== 4903.09 LDB: =============== DONE WITH MIGRATION ================ 4903.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4903.49 LDB: Largest compute 2465 load 0.044871 is 13.6% of average load 0.329343 LDB: Average compute 0.012458 is 3.8% of average load 0.329343 LDB: TIME 4903.49 LOAD: AVG 0.329343 MAX 0.358078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4903.5 LOAD: AVG 0.329343 MAX 0.358078 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4903.5 LOAD: AVG 0.329343 MAX 0.348723 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4903.5 LDB: =============== DONE WITH MIGRATION ================ 4903.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39198000 150.71 -55.9135 -106.844 -55.9135 -25.8259 -146.595 -106.844 -146.595 -84.7698 GPRESSURE: 39198000 94.932 20.8122 70.8781 -9.27881 121.863 -243.808 -277.193 -164.128 -86.0936 PRESSAVG: 39198000 -37.5055 3.34695 8.15943 3.34695 48.1943 13.4693 8.15943 13.4693 13.076 GPRESSAVG: 39198000 -37.6736 2.91014 7.70885 3.15585 47.6785 14.5289 8.05089 12.8856 12.5463 TIMING: 39198000 CPU: 4903.85, 0.00983496/step Wall: 4903.85, 0.00983496/step, 29.5103 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39198000 1933.9726 10477.2059 6902.8043 97.3344 -81111.4222 332.5580 0.0000 0.0000 24388.2763 -36979.2706 309.9294 -61367.5470 -36794.6410 311.3239 13.3714 43.5672 349913.5701 7.9216 7.5171 PRESSURE: 39198500 154.221 514.063 96.8512 514.063 -584.988 167.677 96.8512 167.677 -284.895 GPRESSURE: 39198500 195.296 535.32 -18.8334 310.329 -520.514 233.218 160.571 215.054 -293.92 PRESSAVG: 39198500 -17.9644 -5.87182 -24.5981 -5.87182 -6.88643 -10.5755 -24.5981 -10.5755 29.2133 GPRESSAVG: 39198500 -18.6881 -4.89266 -23.9541 -7.10101 -4.65846 -8.91418 -23.2147 -8.67024 30.3838 TIMING: 39198500 CPU: 4908.72, 0.00974323/step Wall: 4908.72, 0.00974323/step, 29.2337 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39198500 1911.0590 10323.8312 6872.7400 95.7816 -81504.7088 535.8948 0.0000 0.0000 24482.9248 -37282.4774 311.1322 -61765.4022 -37113.8942 309.3050 -238.5538 -206.3794 349315.9936 1.4542 2.3457 PRESSURE: 39199000 203.426 69.0107 -27.5613 69.0107 -274.884 100.65 -27.5613 100.65 -336.475 GPRESSURE: 39199000 185.669 34.457 57.0979 176.094 -146.583 6.58495 32.8425 174.272 -407.718 PRESSAVG: 39199000 35.0156 39.7252 -44.444 39.7252 -45.4272 36.2136 -44.444 36.2136 -5.74338 GPRESSAVG: 39199000 37.049 39.5876 -46.1134 40.7436 -45.3052 33.7483 -43.5509 36.9637 -4.79265 TIMING: 39199000 CPU: 4913.62, 0.00979581/step Wall: 4913.62, 0.00979581/step, 29.3902 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39199000 1973.5027 10383.7811 6870.4188 79.1157 -81756.6622 904.8778 0.0000 0.0000 24190.9508 -37354.0152 307.4218 -61544.9660 -37180.2608 308.6713 -135.9775 -122.8770 349183.5601 -5.3850 -4.3496 LDB: ============= START OF LOAD BALANCING ============== 4918.74 LDB: ============== END OF LOAD BALANCING =============== 4918.74 LDB: =============== DONE WITH MIGRATION ================ 4918.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4919.14 LDB: Largest compute 2522 load 0.041523 is 12.5% of average load 0.331045 LDB: Average compute 0.012473 is 3.8% of average load 0.331045 LDB: TIME 4919.14 LOAD: AVG 0.331045 MAX 0.362091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3794.25 MB LDB: TIME 4919.14 LOAD: AVG 0.331045 MAX 0.362091 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: TIME 4919.15 LOAD: AVG 0.331045 MAX 0.350619 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3794.25 MB LDB: ============== END OF LOAD BALANCING =============== 4919.15 LDB: =============== DONE WITH MIGRATION ================ 4919.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 39199500 -11.198 89.3711 -159.672 89.3711 -95.0241 14.9545 -159.672 14.9545 -396.613 GPRESSURE: 39199500 -85.0332 108.773 -219.608 29.736 -15.3425 -25.899 -224.626 -90.5225 -365.878 PRESSAVG: 39199500 45.1344 16.3734 -41.8651 16.3734 -49.3309 13.5488 -41.8651 13.5488 18.7174 GPRESSAVG: 39199500 45.1906 15.9932 -42.298 18.0174 -47.0327 14.8462 -43.2515 13.7106 17.8692 TIMING: 39199500 CPU: 4918.52, 0.00980784/step Wall: 4918.52, 0.00980785/step, 29.4249 hours remaining, 3794.250000 MB of memory in use. ENERGY: 39199500 1882.3801 10468.7727 6919.3641 79.9784 -81316.6863 437.2089 0.0000 0.0000 24095.9511 -37433.0310 306.2145 -61528.9821 -37272.2628 309.1989 -167.6117 -155.4178 351342.5780 4.8403 5.3424 PRESSURE: 39200000 294.158 -52.9898 164.853 -52.9898 181.643 15.1663 164.853 15.1663 418.736 GPRESSURE: 39200000 146.803 74.7261 255.475 -150.226 244.589 83.639 -40.6559 -43.3471 480.231 PRESSAVG: 39200000 22.7704 44.2795 7.97097 44.2795 -89.1957 6.15027 7.97097 6.15027 10.9556 GPRESSAVG: 39200000 22.4461 43.2384 9.01182 42.8913 -90.1606 6.99986 8.47458 5.23115 11.5915 TIMING: 39200000 CPU: 4923.43, 0.00981163/step Wall: 4923.43, 0.00981163/step, 29.4349 hours remaining, 3800.250000 MB of memory 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 1915.2385 10444.3615 6910.4541 84.6511 -81558.7754 742.0652 0.0000 0.0000 24350.7496 -37111.2553 309.4525 -61462.0049 -36932.9643 309.2983 298.1789 290.5412 350001.9084 -18.4899 -18.7076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39200000 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: 39200500 -578.281 84.5414 336.438 84.5414 251.091 91.9942 336.438 91.9942 -278.287 GPRESSURE: 39200500 -482.358 103.146 324.104 34.7772 277.065 -5.17161 271.886 32.419 -351.078 PRESSAVG: 39200500 -9.08986 4.33925 -2.44605 4.33925 24.2476 15.0051 -2.44605 15.0051 9.61934 GPRESSAVG: 39200500 -9.60713 5.41468 -1.70055 3.83367 25.6968 14.6071 -3.74628 14.5707 9.24269 TIMING: 39200500 CPU: 4928.34, 0.00981696/step Wall: 4928.34, 0.00981696/step, 29.4495 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39200500 1903.5123 10475.8716 6841.8910 91.9483 -81268.3179 552.3780 0.0000 0.0000 24540.8050 -36861.9116 311.8677 -61402.7167 -36677.1528 310.3699 -201.8255 -185.4572 351420.7781 8.2590 8.4441 LDB: ============= START OF LOAD BALANCING ============== 4934.46 LDB: ============== END OF LOAD BALANCING =============== 4934.46 LDB: =============== DONE WITH MIGRATION ================ 4934.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4934.85 LDB: Largest compute 98 load 0.043036 is 13.0% of average load 0.331051 LDB: Average compute 0.012445 is 3.8% of average load 0.331051 LDB: TIME 4934.86 LOAD: AVG 0.331051 MAX 0.357427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 4934.86 LOAD: AVG 0.331051 MAX 0.357427 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 4934.86 LOAD: AVG 0.331051 MAX 0.350661 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 4934.86 LDB: =============== DONE WITH MIGRATION ================ 4934.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 39201000 -358.568 337.305 48.5938 337.305 -688.062 -60.2913 48.5938 -60.2913 -508.039 GPRESSURE: 39201000 -293.914 363.176 -35.6945 345.107 -663.821 -75.1854 20.1374 -10.5801 -549.452 PRESSAVG: 39201000 -1.13436 62.9934 -12.8431 62.9934 13.3134 -48.4357 -12.8431 -48.4357 2.04946 GPRESSAVG: 39201000 1.12292 62.1869 -12.2388 66.0822 13.3284 -49.9201 -12.1181 -47.6154 1.97803 TIMING: 39201000 CPU: 4933.26, 0.0098521/step Wall: 4933.26, 0.00985211/step, 29.5536 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39201000 1905.1526 10424.0393 6888.9702 88.7915 -81464.0170 566.9897 0.0000 0.0000 24743.7119 -36846.3619 314.4463 -61590.0738 -36662.3646 312.1449 -518.2232 -502.3956 350326.1560 4.7428 5.4764 PRESSURE: 39201500 705.853 -83.6668 -120.01 -83.6668 -308.084 -170.229 -120.01 -170.229 124.087 GPRESSURE: 39201500 719.681 -215.802 -274.058 -39.9216 -239.259 -266.084 -6.78417 -89.5484 110.911 PRESSAVG: 39201500 60.5466 26.773 39.6372 26.773 -75.885 -89.199 39.6372 -89.199 -13.7243 GPRESSAVG: 39201500 62.0505 26.4235 39.0737 27.5076 -74.5076 -88.7711 38.2236 -91.106 -14.0481 TIMING: 39201500 CPU: 4938.15, 0.00977808/step Wall: 4938.15, 0.00977808/step, 29.3302 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39201500 1925.6948 10472.4040 6833.5548 90.5072 -81224.0271 540.1819 0.0000 0.0000 24401.4941 -36960.1903 310.0974 -61361.6844 -36787.1948 311.8029 173.9518 197.1108 350030.0108 -9.6876 -8.8351 PRESSURE: 39202000 243.35 98.6137 -14.6123 98.6137 -260.257 -78.7643 -14.6123 -78.7643 -242.358 GPRESSURE: 39202000 204.953 250.641 124.468 213.158 -214.223 -34.6622 -111.37 -123.029 -203.571 PRESSAVG: 39202000 -18.9447 47.4554 19.1997 47.4554 1.58638 -71.9968 19.1997 -71.9968 -26.344 GPRESSAVG: 39202000 -21.1857 46.74 19.928 45.7276 2.41384 -71.6546 19.3884 -72.7052 -24.7734 TIMING: 39202000 CPU: 4943.04, 0.00976958/step Wall: 4943.04, 0.00976958/step, 29.3033 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39202000 1936.4903 10400.3666 6950.6618 105.2690 -81185.9894 473.3498 0.0000 0.0000 24568.5910 -36751.2608 312.2209 -61319.8518 -36574.9279 310.7114 -86.4217 -70.9472 350260.1543 -14.5674 -14.5151 PRESSURE: 39202500 318.599 43.0244 94.4538 43.0244 9.54692 -86.4411 94.4538 -86.4411 -339.673 GPRESSURE: 39202500 328.494 -40.1193 198.403 -16.9208 -4.76907 0.601265 172.139 -129.607 -252.88 PRESSAVG: 39202500 44.5358 -30.7516 -5.94459 -30.7516 -12.495 -71.0092 -5.94459 -71.0092 -1.8369 GPRESSAVG: 39202500 46.478 -31.6953 -6.66529 -30.7309 -13.0269 -70.9666 -5.75078 -70.2311 -3.01108 TIMING: 39202500 CPU: 4947.91, 0.00975144/step Wall: 4947.91, 0.00975144/step, 29.2475 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39202500 1944.8830 10478.6088 6887.6009 90.2698 -81432.5270 561.2675 0.0000 0.0000 24672.7595 -36797.1374 313.5446 -61469.8969 -36621.4170 310.5405 -3.8424 23.6147 349825.8412 10.0680 10.1467 LDB: ============= START OF LOAD BALANCING ============== 4950.1 LDB: ============== END OF LOAD BALANCING =============== 4950.1 LDB: =============== DONE WITH MIGRATION ================ 4950.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4950.5 LDB: Largest compute 2465 load 0.041374 is 12.4% of average load 0.332495 LDB: Average compute 0.012466 is 3.7% of average load 0.332495 LDB: TIME 4950.51 LOAD: AVG 0.332495 MAX 0.359524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 4950.51 LOAD: AVG 0.332495 MAX 0.359524 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 4950.51 LOAD: AVG 0.332495 MAX 0.352151 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 4950.51 LDB: =============== DONE WITH MIGRATION ================ 4950.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39203000 -357.874 -169.199 93.2936 -169.199 42.1972 281.767 93.2936 281.767 104.023 GPRESSURE: 39203000 -264.819 -260.397 55.646 -16.2949 70.4913 269.101 3.74106 198.934 19.1589 PRESSAVG: 39203000 -0.166859 16.8188 -32.7033 16.8188 -43.0114 -28.9142 -32.7033 -28.9142 -17.8703 GPRESSAVG: 39203000 0.649405 18.9945 -31.4012 16.9604 -43.4355 -27.5201 -32.7739 -30.6495 -17.1206 TIMING: 39203000 CPU: 4952.81, 0.00979547/step Wall: 4952.81, 0.00979547/step, 29.3782 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39203000 1950.9597 10538.1418 6859.9335 92.9590 -81184.6117 612.3589 0.0000 0.0000 24377.3979 -36752.8610 309.7911 -61130.2589 -36578.7927 312.1144 -70.5513 -58.3896 350909.2982 -20.3495 -19.9689 PRESSURE: 39203500 658.778 -353.86 -91.5762 -353.86 62.2474 -154.28 -91.5762 -154.28 171.987 GPRESSURE: 39203500 611.146 -330.908 -217.519 -234.598 93.8609 -71.5383 -60.0484 -151.377 250.73 PRESSAVG: 39203500 6.2499 36.0215 -42.0087 36.0215 4.56595 -12.2965 -42.0087 -12.2965 35.3222 GPRESSAVG: 39203500 5.47997 34.3163 -42.268 37.9253 4.78961 -10.9871 -41.193 -11.0726 35.9348 TIMING: 39203500 CPU: 4957.69, 0.0097607/step Wall: 4957.69, 0.00976069/step, 29.2726 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39203500 1876.5669 10414.6597 6853.3059 83.0564 -81455.9201 706.8869 0.0000 0.0000 24528.3814 -36993.0630 311.7099 -61521.4443 -36811.9166 311.1526 297.6708 318.5790 349437.7939 15.3793 15.4014 PRESSURE: 39204000 -186.448 46.1611 175.466 46.1611 -353.198 53.2483 175.466 53.2483 -383.09 GPRESSURE: 39204000 -151.545 334.899 130.712 -88.0439 -433.806 68.7272 181.988 168.376 -249.615 PRESSAVG: 39204000 43.6223 29.7247 11.7885 29.7247 -112.601 -111.038 11.7885 -111.038 -8.08813 GPRESSAVG: 39204000 42.9482 29.3955 11.908 30.681 -112.12 -111.721 11.1374 -111.681 -9.95459 TIMING: 39204000 CPU: 4962.58, 0.00977294/step Wall: 4962.58, 0.00977294/step, 29.308 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39204000 1891.9516 10326.1099 6883.6708 98.2762 -81293.6832 468.9682 0.0000 0.0000 24369.4370 -37255.2694 309.6900 -61624.7064 -37073.5313 310.0234 -307.5787 -278.3217 350668.3025 -25.6890 -26.3756 LDB: ============= START OF LOAD BALANCING ============== 4965.74 LDB: ============== END OF LOAD BALANCING =============== 4965.74 LDB: =============== DONE WITH MIGRATION ================ 4965.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4966.13 LDB: Largest compute 364 load 0.041528 is 12.6% of average load 0.329677 LDB: Average compute 0.012461 is 3.8% of average load 0.329677 LDB: TIME 4966.14 LOAD: AVG 0.329677 MAX 0.35508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 4966.14 LOAD: AVG 0.329677 MAX 0.35508 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 4966.14 LOAD: AVG 0.329677 MAX 0.349282 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 4966.15 LDB: =============== DONE WITH MIGRATION ================ 4966.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 39204500 -32.2981 -123.834 -1.65438 -123.834 -865.683 72.167 -1.65438 72.167 305.163 GPRESSURE: 39204500 -124.7 -52.8466 117.827 -302.439 -724.121 150.445 -60.2599 184.452 282.444 PRESSAVG: 39204500 5.6013 -35.4375 50.226 -35.4375 -70.1447 -12.2233 50.226 -12.2233 41.3277 GPRESSAVG: 39204500 4.572 -35.9767 50.8754 -36.4747 -70.4376 -12.1926 49.545 -14.1144 42.013 TIMING: 39204500 CPU: 4967.48, 0.00979256/step Wall: 4967.48, 0.00979256/step, 29.3655 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39204500 1903.9808 10443.0976 6829.3487 87.6954 -81159.0940 354.1521 0.0000 0.0000 24247.2480 -37293.5714 308.1372 -61540.8193 -37110.0393 308.5797 -197.6061 -188.7926 351010.0052 -7.7386 -7.9509 PRESSURE: 39205000 -121.863 115.327 259.215 115.327 -37.6983 -395.894 259.215 -395.894 -17.5294 GPRESSURE: 39205000 -127.207 35.3572 172.504 245.949 55.0161 -453.638 146.432 -264.466 -23.2911 PRESSAVG: 39205000 41.2404 39.2124 -7.4546 39.2124 -69.8624 57.2558 -7.4546 57.2558 1.00211 GPRESSAVG: 39205000 42.0898 38.071 -8.69169 38.7327 -69.2155 56.3209 -7.65809 56.5059 0.924586 TIMING: 39205000 CPU: 4972.38, 0.00980719/step Wall: 4972.38, 0.00980719/step, 29.4079 hours remaining, 3800.250000 MB of memory 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 1856.4555 10359.6359 6872.4876 95.7065 -81535.0857 501.1722 0.0000 0.0000 24413.0128 -37436.6153 310.2437 -61849.6281 -37257.9847 309.1904 -59.0304 -31.8275 349892.6997 -9.2066 -8.7337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39205000 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: 39205500 -122.237 -7.2706 278.887 -7.2706 -67.1899 -46.9097 278.887 -46.9097 -72.1814 GPRESSURE: 39205500 -192.986 50.5357 228.51 -114.495 -7.25648 -43.6035 223.485 -21.1081 1.73955 PRESSAVG: 39205500 0.212652 5.62182 40.1201 5.62182 -46.9095 -17.4798 40.1201 -17.4798 -0.386118 GPRESSAVG: 39205500 1.16751 5.25537 41.7582 5.98053 -45.6552 -15.5501 39.6232 -16.0447 -1.07037 TIMING: 39205500 CPU: 4977.28, 0.00979622/step Wall: 4977.28, 0.00979622/step, 29.3737 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39205500 1899.8568 10353.3899 6878.2857 93.9589 -81277.4009 306.9476 0.0000 0.0000 24363.1436 -37381.8184 309.6100 -61744.9620 -37203.0892 308.6383 -87.2026 -66.1677 348885.3727 -15.6943 -15.1860 LDB: ============= START OF LOAD BALANCING ============== 4981.43 LDB: ============== END OF LOAD BALANCING =============== 4981.43 LDB: =============== DONE WITH MIGRATION ================ 4981.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4981.82 LDB: Largest compute 2463 load 0.040364 is 12.2% of average load 0.329704 LDB: Average compute 0.012480 is 3.8% of average load 0.329704 LDB: TIME 4981.82 LOAD: AVG 0.329704 MAX 0.357165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 4981.83 LOAD: AVG 0.329704 MAX 0.357165 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 4981.83 LOAD: AVG 0.329704 MAX 0.349326 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 4981.83 LDB: =============== DONE WITH MIGRATION ================ 4981.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 39206000 -569.557 -245.125 127.737 -245.125 -433.501 -152.954 127.737 -152.954 -501.713 GPRESSURE: 39206000 -497.115 -255.847 226.722 -278.186 -279.267 -229.204 2.06085 -177.069 -628.815 PRESSAVG: 39206000 46.9229 -31.0067 30.2021 -31.0067 -34.1532 -24.1694 30.2021 -24.1694 12.0176 GPRESSAVG: 39206000 45.5759 -31.3292 29.821 -30.0812 -34.2264 -24.745 30.4158 -23.5604 12.9494 TIMING: 39206000 CPU: 4982.19, 0.00982826/step Wall: 4982.19, 0.00982826/step, 29.4684 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39206000 1925.1357 10256.7257 6831.9766 90.9615 -81158.7265 427.4417 0.0000 0.0000 24428.3987 -37198.0866 310.4393 -61626.4853 -37017.0554 309.5466 -501.5904 -468.3991 350830.3866 8.2624 8.0996 PRESSURE: 39206500 305.943 40.2268 217.87 40.2268 325.24 -595.933 217.87 -595.933 -135.57 GPRESSURE: 39206500 336.828 -69.27 247.412 -38.4223 244.184 -502.336 152.005 -641.188 -22.1978 PRESSAVG: 39206500 29.5327 39.484 -29.6502 39.484 -22.5211 -5.85365 -29.6502 -5.85365 9.2447 GPRESSAVG: 39206500 28.8243 40.5176 -30.7792 38.9826 -23.8791 -5.99283 -27.1229 -2.83976 10.0058 TIMING: 39206500 CPU: 4987.12, 0.00985173/step Wall: 4987.12, 0.00985173/step, 29.5374 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39206500 1820.1926 10406.1921 6774.5873 88.3527 -81462.8006 582.7349 0.0000 0.0000 24355.6805 -37435.0606 309.5152 -61790.7410 -37253.1786 308.8090 165.2042 186.2714 349966.6453 5.4188 4.9837 PRESSURE: 39207000 489.106 -435.478 178.28 -435.478 292.439 -379.463 178.28 -379.463 325.702 GPRESSURE: 39207000 517.193 -304.072 157.326 -308.783 303.485 -249.174 60.612 -400.434 396.758 PRESSAVG: 39207000 41.5922 36.3523 11.961 36.3523 -45.3275 -33.2754 11.961 -33.2754 -19.034 GPRESSAVG: 39207000 42.523 38.0474 11.8061 35.7358 -44.7168 -32.4479 10.0313 -34.5331 -19.5883 TIMING: 39207000 CPU: 4992.01, 0.00979593/step Wall: 4992.01, 0.00979593/step, 29.3687 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39207000 1937.8446 10401.5928 6863.5798 81.9805 -81207.2207 590.8539 0.0000 0.0000 24517.0610 -36814.3081 311.5660 -61331.3691 -36637.3866 309.5564 369.0828 405.8123 350254.5721 -7.5898 -7.2607 LDB: ============= START OF LOAD BALANCING ============== 4997.16 LDB: ============== END OF LOAD BALANCING =============== 4997.16 LDB: =============== DONE WITH MIGRATION ================ 4997.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4997.56 LDB: Largest compute 364 load 0.040928 is 12.4% of average load 0.329002 LDB: Average compute 0.012405 is 3.8% of average load 0.329002 LDB: TIME 4997.56 LOAD: AVG 0.329002 MAX 0.355629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 4997.56 LOAD: AVG 0.329002 MAX 0.355629 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 4997.56 LOAD: AVG 0.329002 MAX 0.347933 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 4997.57 LDB: =============== DONE WITH MIGRATION ================ 4997.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39207500 -629.459 118.786 -195.876 118.786 31.1517 149.236 -195.876 149.236 -83.5288 GPRESSURE: 39207500 -461.865 251.874 -78.8236 -80.2543 36.6388 212.762 -43.9747 212.178 -239.362 PRESSAVG: 39207500 23.5988 -58.6496 -10.3954 -58.6496 -16.2283 -12.839 -10.3954 -12.839 21.0134 GPRESSAVG: 39207500 23.8893 -61.4095 -11.3912 -58.2029 -17.3361 -14.4642 -9.94513 -12.5894 19.601 TIMING: 39207500 CPU: 4996.94, 0.00985342/step Wall: 4996.94, 0.00985342/step, 29.5397 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39207500 1961.2687 10504.2502 6851.4475 97.5331 -81381.4261 684.0126 0.0000 0.0000 24262.0903 -37020.8236 308.3258 -61282.9140 -36854.0282 310.6201 -227.2786 -221.5292 350783.6778 9.4613 8.7181 PRESSURE: 39208000 224.115 -158.644 109.432 -158.644 197.272 550.788 109.432 550.788 -3.8819 GPRESSURE: 39208000 236.326 121.941 -15.6409 -245.64 226.878 347.096 -17.7907 413.388 9.18664 PRESSAVG: 39208000 35.0056 6.54765 -28.7284 6.54765 33.8177 -20.2503 -28.7284 -20.2503 32.4012 GPRESSAVG: 39208000 35.4056 8.92173 -27.2564 7.65324 33.9186 -18.8843 -28.7252 -19.3195 33.3246 TIMING: 39208000 CPU: 5001.84, 0.00979169/step Wall: 5001.84, 0.00979169/step, 29.3533 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39208000 1918.0302 10296.9818 6889.9545 83.6184 -81423.7163 667.0563 0.0000 0.0000 24681.5044 -36886.5707 313.6558 -61568.0751 -36695.6683 311.2947 139.1684 157.4637 349916.7933 33.7415 34.2162 PRESSURE: 39208500 -151.404 -110.222 -301.574 -110.222 -0.814652 -130.221 -301.574 -130.221 308.957 GPRESSURE: 39208500 -103.964 63.0141 -220.793 -356.386 49.528 -258.379 -240.312 15.8485 294.731 PRESSAVG: 39208500 -46.0825 10.3401 -56.9436 10.3401 67.1155 51.0868 -56.9436 51.0868 8.47834 GPRESSAVG: 39208500 -45.2404 7.44735 -57.9051 10.0959 68.1765 50.8154 -56.0898 51.0691 8.14897 TIMING: 39208500 CPU: 5006.73, 0.00978583/step Wall: 5006.73, 0.00978583/step, 29.3344 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39208500 1864.1144 10384.2693 6853.9386 89.5991 -81249.6145 630.6158 0.0000 0.0000 24279.7192 -37147.3580 308.5498 -61427.0772 -36967.4589 310.4553 52.2460 80.0983 351697.0575 9.8371 10.3617 LDB: ============= START OF LOAD BALANCING ============== 5012.8 LDB: ============== END OF LOAD BALANCING =============== 5012.8 LDB: =============== DONE WITH MIGRATION ================ 5012.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5013.19 LDB: Largest compute 2735 load 0.041788 is 12.6% of average load 0.331092 LDB: Average compute 0.012442 is 3.8% of average load 0.331092 LDB: TIME 5013.19 LOAD: AVG 0.331092 MAX 0.357916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5013.2 LOAD: AVG 0.331092 MAX 0.357916 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5013.2 LOAD: AVG 0.331092 MAX 0.350169 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5013.2 LDB: =============== DONE WITH MIGRATION ================ 5013.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39209000 -283.172 149.353 40.0894 149.353 207.878 195.554 40.0894 195.554 9.86581 GPRESSURE: 39209000 -312.797 73.2438 -41.4371 169.423 254.564 157.965 42.7141 200.374 -2.21328 PRESSAVG: 39209000 -10.4501 -21.5914 -93.4186 -21.5914 15.4054 10.7004 -93.4186 10.7004 19.533 GPRESSAVG: 39209000 -10.6366 -20.1483 -94.4872 -23.8196 15.9893 10.9153 -93.5071 9.80758 19.5004 TIMING: 39209000 CPU: 5011.6, 0.0097391/step Wall: 5011.6, 0.0097391/step, 29.193 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39209000 1917.2057 10311.7558 6881.3961 107.5187 -81308.5056 608.3337 0.0000 0.0000 24525.1743 -36957.1213 311.6691 -61482.2956 -36783.5085 309.7394 -21.8094 -20.1489 351303.0246 8.1627 8.2844 PRESSURE: 39209500 -211.414 -88.6021 231.264 -88.6021 -136.926 -4.72996 231.264 -4.72996 -159.529 GPRESSURE: 39209500 -127.629 116.282 430.599 -44.5706 -112.001 77.2092 -6.38602 -149.593 -229.072 PRESSAVG: 39209500 -0.266928 -74.6055 42.2922 -74.6055 1.46404 40.6396 42.2922 40.6396 11.4876 GPRESSAVG: 39209500 1.3553 -75.6195 43.5358 -75.7207 2.36078 39.1439 42.9161 43.2696 9.89155 TIMING: 39209500 CPU: 5016.45, 0.00970652/step Wall: 5016.45, 0.00970652/step, 29.0939 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39209500 1879.6363 10513.1315 6893.3524 95.3904 -81512.8400 538.1865 0.0000 0.0000 24456.3151 -37136.8278 310.7940 -61593.1428 -36956.2378 309.9945 -169.2899 -156.2339 350559.6513 4.2283 4.5359 PRESSURE: 39210000 496.725 -75.934 -214.966 -75.934 -302.994 312.468 -214.966 312.468 345.317 GPRESSURE: 39210000 466.244 -152.449 -235.566 -142.666 -134.317 179.172 -105.893 261.627 250.433 PRESSAVG: 39210000 -1.47496 -28.181 30.29 -28.181 10.4294 -76.4414 30.29 -76.4414 9.72693 GPRESSAVG: 39210000 -4.43411 -27.7902 32.0728 -27.8196 9.60337 -76.3688 29.893 -75.9732 9.63059 TIMING: 39210000 CPU: 5021.33, 0.00974558/step Wall: 5021.33, 0.00974558/step, 29.2097 hours remaining, 3800.250000 MB of memory 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 1880.8093 10350.0145 6895.9690 91.0040 -81573.8142 690.4429 0.0000 0.0000 24357.6978 -37307.8767 309.5408 -61665.5745 -37121.2576 310.6765 179.6828 194.1200 349712.3388 6.2271 4.9333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39210000 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: 39210500 188.171 109.299 -179.648 109.299 79.4228 -20.1358 -179.648 -20.1358 39.5517 GPRESSURE: 39210500 89.1289 100.443 -67.3205 242.967 132.964 57.4268 -27.1482 -125.142 104.776 PRESSAVG: 39210500 40.3493 -17.2702 34.9691 -17.2702 -6.25766 35.7172 34.9691 35.7172 -2.78096 GPRESSAVG: 39210500 41.2776 -18.9523 34.4277 -17.106 -7.37439 36.7433 34.5158 34.7898 -3.40706 TIMING: 39210500 CPU: 5026.26, 0.00986537/step Wall: 5026.26, 0.00986537/step, 29.5673 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39210500 1901.5578 10479.7837 6831.5638 79.4139 -81573.8644 581.5303 0.0000 0.0000 24355.5814 -37344.4335 309.5139 -61700.0149 -37164.7258 309.3564 102.3818 108.9560 349625.0577 10.4369 10.1654 LDB: ============= START OF LOAD BALANCING ============== 5028.45 LDB: ============== END OF LOAD BALANCING =============== 5028.45 LDB: =============== DONE WITH MIGRATION ================ 5028.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5028.84 LDB: Largest compute 2522 load 0.044492 is 13.4% of average load 0.331743 LDB: Average compute 0.012472 is 3.8% of average load 0.331743 LDB: TIME 5028.85 LOAD: AVG 0.331743 MAX 0.356556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5028.85 LOAD: AVG 0.331743 MAX 0.356556 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5028.85 LOAD: AVG 0.331743 MAX 0.350964 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5028.85 LDB: =============== DONE WITH MIGRATION ================ 5028.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39211000 -287.355 391.061 -241.075 391.061 -69.8876 -38.8662 -241.075 -38.8662 20.0886 GPRESSURE: 39211000 -322.613 259.389 -114.543 372.841 92.0954 -61.3946 -205.55 -75.0196 -48.4502 PRESSAVG: 39211000 -7.45958 -31.8465 20.9481 -31.8465 -31.1347 -7.51932 20.9481 -7.51932 -19.3986 GPRESSAVG: 39211000 -7.27134 -30.0636 19.7669 -34.6542 -30.4963 -6.09945 21.7746 -6.44472 -19.159 TIMING: 39211000 CPU: 5031.2, 0.00989203/step Wall: 5031.2, 0.00989203/step, 29.6459 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39211000 1950.5935 10476.4534 6907.1072 95.8896 -81124.9597 525.6140 0.0000 0.0000 24463.2965 -36706.0056 310.8828 -61169.3021 -36529.5303 310.6521 -112.3845 -92.9891 349416.2891 -19.3310 -18.9755 PRESSURE: 39211500 741.573 196.286 72.9933 196.286 -17.0843 -27.6925 72.9933 -27.6925 303.768 GPRESSURE: 39211500 704.182 93.2657 44.2769 336.159 158.245 59.1458 193.206 -1.63305 225.192 PRESSAVG: 39211500 21.8075 -11.5527 -52.1198 -11.5527 -18.9481 -28.4612 -52.1198 -28.4612 -2.45804 GPRESSAVG: 39211500 21.6336 -11.5373 -50.4158 -10.5577 -18.5303 -29.4588 -51.9348 -26.6259 -3.12982 TIMING: 39211500 CPU: 5036.1, 0.00979776/step Wall: 5036.1, 0.00979777/step, 29.362 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39211500 1832.9124 10466.7478 6891.0308 106.4301 -81391.7760 587.2065 0.0000 0.0000 24421.2748 -37086.1736 310.3487 -61507.4484 -36900.1450 311.5001 342.7522 362.5396 349655.9600 0.1338 -0.0088 PRESSURE: 39212000 -545.149 -218.45 -191.38 -218.45 -683.004 29.3003 -191.38 29.3003 383.253 GPRESSURE: 39212000 -467.696 -162.97 -126.941 -266.367 -695.972 70.7955 -272.249 -36.3066 315.634 PRESSAVG: 39212000 95.0864 -2.12849 -30.7484 -2.12849 -57.071 -15.5165 -30.7484 -15.5165 0.390155 GPRESSAVG: 39212000 94.4083 -1.90353 -31.8972 -4.05148 -57.3396 -15.9344 -31.1827 -17.6168 1.92939 TIMING: 39212000 CPU: 5041.01, 0.00981249/step Wall: 5041.01, 0.00981249/step, 29.4048 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39212000 1923.9310 10587.7714 6877.2366 85.5118 -81559.2550 759.9666 0.0000 0.0000 24108.4782 -37216.3594 306.3737 -61324.8375 -37052.7831 310.1266 -281.6332 -282.6778 349577.9419 12.8019 12.9994 LDB: ============= START OF LOAD BALANCING ============== 5044.19 LDB: ============== END OF LOAD BALANCING =============== 5044.19 LDB: =============== DONE WITH MIGRATION ================ 5044.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5044.57 LDB: Largest compute 98 load 0.043605 is 13.3% of average load 0.328700 LDB: Average compute 0.012455 is 3.8% of average load 0.328700 LDB: TIME 5044.58 LOAD: AVG 0.3287 MAX 0.361578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5044.58 LOAD: AVG 0.3287 MAX 0.361578 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5044.58 LOAD: AVG 0.3287 MAX 0.348106 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5044.58 LDB: =============== DONE WITH MIGRATION ================ 5044.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39212500 -84.9474 -366.979 -236.371 -366.979 -69.6052 -177.722 -236.371 -177.722 -184.17 GPRESSURE: 39212500 -0.869877 -471.877 -235.328 -468.304 -50.8892 -17.1239 -208.59 -296.102 -225.1 PRESSAVG: 39212500 20.1928 -27.9345 20.529 -27.9345 6.4705 -28.6668 20.529 -28.6668 -10.8616 GPRESSAVG: 39212500 19.4003 -28.0124 20.6991 -29.1922 7.29401 -29.7062 20.4873 -28.1118 -10.4799 TIMING: 39212500 CPU: 5045.9, 0.00977889/step Wall: 5045.9, 0.00977889/step, 29.3027 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39212500 1903.1665 10358.0385 6859.2233 87.2053 -81451.1475 526.1238 0.0000 0.0000 24461.7367 -37255.6534 310.8629 -61717.3901 -37073.0972 309.9238 -112.9076 -92.2864 350224.6124 5.2673 5.4048 PRESSURE: 39213000 -1.96835 -198.2 45.6694 -198.2 487.683 -122.921 45.6694 -122.921 655.468 GPRESSURE: 39213000 79.9501 -229.708 48.4939 -77.5722 555.55 -74.8593 159.689 87.4178 502.152 PRESSAVG: 39213000 27.9721 -58.12 11.5695 -58.12 -11.5529 15.1233 11.5695 15.1233 -19.6377 GPRESSAVG: 39213000 28.2115 -57.4526 12.215 -57.123 -11.3773 13.757 11.7549 14.4496 -18.4375 TIMING: 39213000 CPU: 5050.8, 0.00979358/step Wall: 5050.8, 0.00979358/step, 29.3454 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39213000 1910.1500 10257.2836 6907.9296 98.7719 -81172.9741 510.7763 0.0000 0.0000 24420.0994 -37067.9632 310.3338 -61488.0626 -36891.5916 309.0049 380.3943 379.2174 349935.6882 -1.0728 -0.5344 PRESSURE: 39213500 -200.398 75.3098 380.882 75.3098 -324.206 -31.9873 380.882 -31.9873 -561.988 GPRESSURE: 39213500 -40.9667 -34.9819 326.048 146.192 -455.182 -23.8093 286.529 -2.28892 -574.843 PRESSAVG: 39213500 -2.222 -93.9372 65.4446 -93.9372 -37.4402 42.9359 65.4446 42.9359 3.6406 GPRESSAVG: 39213500 -2.1038 -96.0469 64.4469 -95.7887 -37.9113 41.7442 65.2588 41.8301 3.86673 TIMING: 39213500 CPU: 5055.71, 0.00982426/step Wall: 5055.71, 0.00982426/step, 29.4359 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39213500 1958.8040 10386.9086 6926.9889 90.5929 -81487.7367 650.0228 0.0000 0.0000 24476.3858 -36998.0337 311.0491 -61474.4195 -36816.6830 310.8605 -362.1972 -356.9972 351780.2134 -12.0072 -12.0495 LDB: ============= START OF LOAD BALANCING ============== 5059.85 LDB: ============== END OF LOAD BALANCING =============== 5059.85 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5059.85 LDB: ============= START OF LOAD BALANCING ============== 5060.25 LDB: Largest compute 78 load 0.040836 is 12.4% of average load 0.329195 LDB: Average compute 0.012428 is 3.8% of average load 0.329195 LDB: TIME 5060.25 LOAD: AVG 0.329195 MAX 0.360039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5060.25 LOAD: AVG 0.329195 MAX 0.360039 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5060.25 LOAD: AVG 0.329195 MAX 0.348311 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5060.26 LDB: =============== DONE WITH MIGRATION ================ 5060.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39214000 -54.0135 103.147 -569.574 103.147 -59.8755 132.006 -569.574 132.006 -209.084 GPRESSURE: 39214000 32.5787 208.531 -346.879 182.642 -131.871 101.61 -423.828 184.008 -232.395 PRESSAVG: 39214000 29.4091 -31.8367 -5.79013 -31.8367 -5.9583 33.9979 -5.79013 33.9979 -11.7732 GPRESSAVG: 39214000 28.7378 -33.2058 -5.701 -29.2013 -4.52399 34.1231 -5.20187 34.8385 -11.3143 TIMING: 39214000 CPU: 5060.61, 0.00980805/step Wall: 5060.61, 0.00980805/step, 29.386 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39214000 1906.2476 10417.3411 6924.5769 86.9694 -81581.6147 528.5705 0.0000 0.0000 24473.3588 -37244.5503 311.0106 -61717.9092 -37062.5911 309.9244 -107.6576 -110.5624 349293.9297 3.8925 4.2999 PRESSURE: 39214500 -599.509 48.7334 -234.619 48.7334 -507.871 -86.0725 -234.619 -86.0725 -300.916 GPRESSURE: 39214500 -634.28 -37.2779 -159.379 -181.151 -372.607 -79.4047 -209.649 -200.148 -298.057 PRESSAVG: 39214500 -54.9976 6.81265 -23.8714 6.81265 -26.1881 37.7715 -23.8714 37.7715 -10.7312 GPRESSAVG: 39214500 -56.6011 8.73163 -22.5891 6.36495 -25.1621 38.8564 -24.1251 38.7487 -10.6049 TIMING: 39214500 CPU: 5065.53, 0.00984241/step Wall: 5065.53, 0.00984241/step, 29.4876 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39214500 1880.2293 10458.3063 6866.8403 99.0902 -81406.7753 583.8417 0.0000 0.0000 24471.9313 -37046.5362 310.9925 -61518.4674 -36867.2665 310.9755 -469.4321 -434.9812 350335.5751 -30.6390 -30.7894 PRESSURE: 39215000 30.7371 -228.115 2.08267 -228.115 -90.905 54.1959 2.08267 54.1959 429.938 GPRESSURE: 39215000 -115.155 -245.071 -16.3719 -179.786 50.554 105.066 -63.2633 59.6188 497.775 PRESSAVG: 39215000 -54.6035 -19.6191 63.3869 -19.6191 79.9209 36.6864 63.3869 36.6864 -3.97932 GPRESSAVG: 39215000 -56.9033 -21.662 61.2977 -19.0533 80.6757 37.1764 64.3181 36.3685 -4.39055 TIMING: 39215000 CPU: 5070.45, 0.00984245/step Wall: 5070.45, 0.00984245/step, 29.4863 hours remaining, 3800.250000 MB of memory 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 1901.5093 10417.0723 6845.4358 90.2201 -81213.2480 511.4623 0.0000 0.0000 24450.3193 -36997.2290 310.7178 -61447.5482 -36819.7569 311.8324 123.2566 144.3916 351508.8432 7.1127 6.4606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39215000 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 LDB: ============= START OF LOAD BALANCING ============== 5075.59 LDB: ============== END OF LOAD BALANCING =============== 5075.59 LDB: =============== DONE WITH MIGRATION ================ 5075.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5075.98 LDB: Largest compute 78 load 0.039990 is 12.1% of average load 0.330190 LDB: Average compute 0.012493 is 3.8% of average load 0.330190 LDB: TIME 5075.98 LOAD: AVG 0.33019 MAX 0.358171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5075.99 LOAD: AVG 0.33019 MAX 0.358171 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5075.99 LOAD: AVG 0.33019 MAX 0.349132 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5075.99 LDB: =============== DONE WITH MIGRATION ================ 5075.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39215500 -710.046 30.4844 -336.063 30.4844 194.569 -44.8041 -336.063 -44.8041 -422.963 GPRESSURE: 39215500 -644.871 78.1524 -372.189 283.184 126.43 -60.4066 -68.812 -118.8 -371.154 PRESSAVG: 39215500 -17.0174 21.9323 8.68455 21.9323 11.7498 -12.6709 8.68455 -12.6709 3.21272 GPRESSAVG: 39215500 -15.0014 20.8982 9.26993 23.6643 11.3775 -11.92 9.43312 -16.1593 1.97466 TIMING: 39215500 CPU: 5075.37, 0.00982428/step Wall: 5075.37, 0.00982428/step, 29.4305 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39215500 1902.3300 10447.5611 6826.5393 89.8973 -81775.5644 859.9647 0.0000 0.0000 24636.5404 -37012.7317 313.0844 -61649.2721 -36843.4502 310.5900 -312.8132 -296.5317 350145.4207 -0.6850 -0.5498 PRESSURE: 39216000 -785.27 -196.181 124.692 -196.181 -328.01 129.972 124.692 129.972 -290.63 GPRESSURE: 39216000 -763.676 -316.424 93.8191 26.9828 -251.727 212.251 132.83 165.745 -343.924 PRESSAVG: 39216000 -28.9697 -29.9738 -1.52189 -29.9738 15.4716 -15.9112 -1.52189 -15.9112 -5.69189 GPRESSAVG: 39216000 -29.2784 -30.4528 -2.51888 -30.4659 17.6558 -16.7494 -1.47198 -15.9669 -6.29413 TIMING: 39216000 CPU: 5080.31, 0.00988254/step Wall: 5080.31, 0.00988255/step, 29.6037 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39216000 1914.6587 10461.0850 6854.1567 78.5540 -81276.8877 483.2830 0.0000 0.0000 24391.0637 -37094.0865 309.9648 -61485.1502 -36924.9277 309.7658 -467.9700 -453.1088 351545.7561 -6.3967 -5.9722 PRESSURE: 39216500 706.006 -179.485 46.1227 -179.485 4.21085 15.9402 46.1227 15.9402 568.939 GPRESSURE: 39216500 504.515 -60.4154 -8.24529 -195.329 95.1625 -65.5644 160.538 141.029 694.992 PRESSAVG: 39216500 -10.7182 -105.289 -76.2446 -105.289 27.3259 -6.75572 -76.2446 -6.75572 1.93594 GPRESSAVG: 39216500 -8.84501 -104.694 -76.7361 -104.853 28.4362 -7.36347 -75.3996 -5.06461 0.843933 TIMING: 39216500 CPU: 5085.21, 0.00981216/step Wall: 5085.21, 0.00981216/step, 29.3915 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39216500 1833.2667 10512.2083 6925.2767 90.8347 -81452.1903 637.4784 0.0000 0.0000 24417.5916 -37035.5338 310.3019 -61453.1254 -36856.7820 310.6491 426.3852 431.5564 349421.5464 6.1812 6.8117 LDB: ============= START OF LOAD BALANCING ============== 5091.31 LDB: ============== END OF LOAD BALANCING =============== 5091.31 LDB: =============== DONE WITH MIGRATION ================ 5091.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5091.71 LDB: Largest compute 78 load 0.043345 is 13.2% of average load 0.328584 LDB: Average compute 0.012422 is 3.8% of average load 0.328584 LDB: TIME 5091.71 LOAD: AVG 0.328584 MAX 0.355755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5091.71 LOAD: AVG 0.328584 MAX 0.355755 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5091.71 LOAD: AVG 0.328584 MAX 0.348074 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5091.72 LDB: =============== DONE WITH MIGRATION ================ 5091.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39217000 274.679 -24.1893 -89.9971 -24.1893 -26.2265 60.8659 -89.9971 60.8659 84.7847 GPRESSURE: 39217000 370.1 102.102 -78.722 -156.536 -10.4641 142.443 -187.257 299.748 23.2506 PRESSAVG: 39217000 -51.6842 -21.2859 -29.824 -21.2859 5.83892 -62.8163 -29.824 -62.8163 16.1532 GPRESSAVG: 39217000 -51.7343 -20.7939 -30.6279 -20.6084 5.20284 -60.1991 -29.2087 -62.1588 14.9276 TIMING: 39217000 CPU: 5090.12, 0.0098051/step Wall: 5090.12, 0.0098051/step, 29.369 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39217000 1884.9237 10300.0306 6846.3777 94.6602 -81468.3104 692.9155 0.0000 0.0000 24493.7819 -37155.6209 311.2702 -61649.4028 -36973.6188 310.4291 111.0790 127.6290 351046.2511 -9.8974 -10.5346 PRESSURE: 39217500 615.756 -366.523 40.7843 -366.523 901.938 305.572 40.7843 305.572 608.76 GPRESSURE: 39217500 686.812 -319.387 -45.5648 -237.737 837.73 56.6988 -144.287 296.636 630.086 PRESSAVG: 39217500 -46.8531 -2.20869 -21.2951 -2.20869 10.4646 0.1194 -21.2951 0.1194 -19.7585 GPRESSAVG: 39217500 -46.7863 -4.06886 -20.485 -1.49118 9.22585 0.44734 -22.2087 -0.203045 -19.9705 TIMING: 39217500 CPU: 5095.01, 0.00979458/step Wall: 5095.01, 0.00979458/step, 29.3361 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39217500 1930.2975 10560.8132 6822.6747 101.6101 -81862.1847 950.5405 0.0000 0.0000 24595.9788 -36900.2699 312.5689 -61496.2486 -36724.8233 310.4533 708.8181 718.2094 350316.0873 -18.7157 -19.1770 PRESSURE: 39218000 612.789 -107.494 -29.4102 -107.494 16.4625 225.879 -29.4102 225.879 -184.384 GPRESSURE: 39218000 536.994 -63.625 80.2955 -193.482 43.6652 244.94 10.3712 -73.7399 -90.9741 PRESSAVG: 39218000 -43.1109 -6.12705 -41.523 -6.12705 51.4889 71.753 -41.523 71.753 41.9374 GPRESSAVG: 39218000 -45.281 -6.57023 -40.4636 -7.2203 49.5971 70.521 -39.1254 71.7558 43.9538 TIMING: 39218000 CPU: 5099.89, 0.00975444/step Wall: 5099.89, 0.00975444/step, 29.2146 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39218000 1907.4610 10409.8229 6867.7828 76.1372 -81182.1718 682.9964 0.0000 0.0000 24178.1994 -37059.7723 307.2597 -61237.9716 -36890.1041 310.5390 148.2893 163.2284 351044.0172 16.7718 16.0900 PRESSURE: 39218500 698.961 37.0093 290.035 37.0093 14.145 285.695 290.035 285.695 342.067 GPRESSURE: 39218500 727.739 80.3152 334.219 35.9285 104.589 164.563 200.078 358.39 293.137 PRESSAVG: 39218500 63.7621 -12.261 -77.2588 -12.261 48.3395 -15.8831 -77.2588 -15.8831 0.988668 GPRESSAVG: 39218500 63.6991 -13.3271 -78.8888 -11.1855 47.38 -15.8781 -79.2694 -15.2606 1.65698 TIMING: 39218500 CPU: 5104.79, 0.00980559/step Wall: 5104.79, 0.00980559/step, 29.3664 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39218500 1851.0003 10401.2063 6881.1858 89.4032 -81407.8813 677.2882 0.0000 0.0000 24531.1231 -36976.6744 311.7447 -61507.7975 -36796.8690 310.8710 351.7243 375.1553 348876.9730 37.6968 37.5787 LDB: ============= START OF LOAD BALANCING ============== 5106.98 LDB: ============== END OF LOAD BALANCING =============== 5106.98 LDB: =============== DONE WITH MIGRATION ================ 5106.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5107.38 LDB: Largest compute 2466 load 0.042155 is 12.8% of average load 0.330314 LDB: Average compute 0.012488 is 3.8% of average load 0.330314 LDB: TIME 5107.38 LOAD: AVG 0.330314 MAX 0.35748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5107.38 LOAD: AVG 0.330314 MAX 0.35748 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5107.38 LOAD: AVG 0.330314 MAX 0.349918 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5107.39 LDB: =============== DONE WITH MIGRATION ================ 5107.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39219000 -337.81 86.1838 62.6292 86.1838 214.823 -17.3162 62.6292 -17.3162 28.0903 GPRESSURE: 39219000 -274.517 -107.019 -2.64575 85.7804 228.42 -21.2845 10.196 -11.9566 -51.6395 PRESSAVG: 39219000 3.91059 -36.5722 -13.3126 -36.5722 7.7457 16.2369 -13.3126 16.2369 13.3123 GPRESSAVG: 39219000 3.21875 -37.2883 -13.1478 -39.1234 9.5305 17.6523 -11.7476 15.6457 13.2844 TIMING: 39219000 CPU: 5109.67, 0.00974298/step Wall: 5109.67, 0.00974298/step, 29.1775 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39219000 1908.9936 10557.6203 6903.7075 89.5163 -81460.2768 698.8186 0.0000 0.0000 24367.0105 -36934.6099 309.6591 -61301.6204 -36757.6401 310.7585 -31.6322 -32.5789 350491.3973 8.3228 8.6779 PRESSURE: 39219500 627.85 263.105 280.15 263.105 18.5971 183.508 280.15 183.508 1.90308 GPRESSURE: 39219500 575.296 314.294 248.621 112.532 -94.633 20.6112 251.957 310.029 240.759 PRESSAVG: 39219500 -8.32927 -11.447 23.266 -11.447 30.5268 -31.45 23.266 -31.45 12.6141 GPRESSAVG: 39219500 -9.75546 -11.04 23.3281 -12.4622 31.6134 -31.4397 22.4563 -29.4846 11.7481 TIMING: 39219500 CPU: 5114.53, 0.00973804/step Wall: 5114.53, 0.00973804/step, 29.1614 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39219500 1923.7402 10480.3071 6889.0139 98.4778 -81594.3791 695.8407 0.0000 0.0000 24575.1803 -36931.8191 312.3046 -61506.9994 -36745.0947 311.4325 216.1168 240.4741 349494.7393 11.6039 11.2020 PRESSURE: 39220000 20.8944 -46.1707 -153.468 -46.1707 124.503 50.3361 -153.468 50.3361 291.771 GPRESSURE: 39220000 141.832 75.1457 -96.6225 -43.9151 98.3652 144.122 -217.065 -93.8086 239.264 PRESSAVG: 39220000 -36.6237 -39.7258 7.18079 -39.7258 11.8786 11.9197 7.18079 11.9197 8.17855 GPRESSAVG: 39220000 -36.8516 -38.567 6.54741 -39.606 11.3127 12.0425 7.55481 12.7415 8.49904 TIMING: 39220000 CPU: 5119.4, 0.00973944/step Wall: 5119.4, 0.00973944/step, 29.1642 hours remaining, 3800.250000 MB of memory 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 1926.9699 10396.0345 6928.7045 95.2315 -81555.2300 664.4612 0.0000 0.0000 24415.8914 -37127.9371 310.2803 -61543.8285 -36954.8971 311.5622 145.7227 159.8205 348409.1945 -5.5222 -5.6799 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 ============== 5122.59 LDB: ============== END OF LOAD BALANCING =============== 5122.59 LDB: =============== DONE WITH MIGRATION ================ 5122.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5122.98 LDB: Largest compute 77 load 0.042237 is 12.8% of average load 0.329804 LDB: Average compute 0.012484 is 3.8% of average load 0.329804 LDB: TIME 5122.98 LOAD: AVG 0.329804 MAX 0.363703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5122.98 LOAD: AVG 0.329804 MAX 0.363703 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5122.99 LOAD: AVG 0.329804 MAX 0.349356 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5122.99 LDB: =============== DONE WITH MIGRATION ================ 5122.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39220500 -614.25 -95.9079 -70.8651 -95.9079 173.221 -28.2901 -70.8651 -28.2901 -282.924 GPRESSURE: 39220500 -433.545 -80.62 -183.781 -40.5099 158.202 39.0854 -236.715 -13.6781 -387.047 PRESSAVG: 39220500 -2.30959 -31.0411 3.38531 -31.0411 40.9499 -17.939 3.38531 -17.939 20.9235 GPRESSAVG: 39220500 -3.45777 -32.1832 2.73975 -30.4805 43.3114 -17.3192 4.99099 -18.7879 21.7692 TIMING: 39220500 CPU: 5124.3, 0.00979607/step Wall: 5124.3, 0.00979607/step, 29.3324 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39220500 1942.7122 10345.5027 6895.5049 90.2464 -81273.7539 392.6282 0.0000 0.0000 24488.8247 -37118.3348 311.2072 -61607.1595 -36944.9331 309.9985 -241.3180 -220.7968 350626.5037 19.8546 20.5409 PRESSURE: 39221000 -238.612 392.243 -215.612 392.243 -195.927 -152.349 -215.612 -152.349 -477.308 GPRESSURE: 39221000 -228.834 443.523 -167.098 377.131 -192.661 -97.4443 -242.186 -240.072 -452.61 PRESSAVG: 39221000 -12.3879 -34.9618 -9.40605 -34.9618 4.43174 17.5185 -9.40605 17.5185 9.57185 GPRESSAVG: 39221000 -11.7193 -33.7945 -8.41753 -38.2736 3.59302 14.8096 -9.52698 19.2178 8.73863 TIMING: 39221000 CPU: 5129.17, 0.00972901/step Wall: 5129.17, 0.00972901/step, 29.1303 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39221000 1912.2092 10404.0599 6872.6190 90.7230 -81374.5861 613.8873 0.0000 0.0000 24343.0133 -37138.0744 309.3542 -61481.0877 -36962.2662 309.2969 -303.9489 -291.3682 351933.4435 0.5386 0.2041 PRESSURE: 39221500 -214.365 -42.4974 536.362 -42.4974 -305.161 -401.241 536.362 -401.241 -292.451 GPRESSURE: 39221500 -173.582 86.1697 353.479 -3.95509 -354.687 -377.927 535.735 -263.98 -137.888 PRESSAVG: 39221500 -15.268 -15.736 3.94175 -15.736 9.35363 -22.5543 3.94175 -22.5543 13.9985 GPRESSAVG: 39221500 -14.1139 -16.5938 3.53259 -15.9957 8.0975 -21.4724 4.02333 -24.5495 14.5768 TIMING: 39221500 CPU: 5134.02, 0.00970639/step Wall: 5134.02, 0.00970639/step, 29.0612 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39221500 1911.5853 10398.0938 6963.4824 91.3441 -81421.9645 517.9458 0.0000 0.0000 24240.0361 -37299.4770 308.0455 -61539.5131 -37127.7415 309.7496 -270.6591 -222.0522 351718.0965 2.6947 2.8535 LDB: ============= START OF LOAD BALANCING ============== 5138.15 LDB: ============== END OF LOAD BALANCING =============== 5138.15 LDB: =============== DONE WITH MIGRATION ================ 5138.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5138.55 LDB: Largest compute 2465 load 0.044471 is 13.4% of average load 0.330778 LDB: Average compute 0.012418 is 3.8% of average load 0.330778 LDB: TIME 5138.55 LOAD: AVG 0.330778 MAX 0.365097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5138.55 LOAD: AVG 0.330778 MAX 0.365097 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5138.56 LOAD: AVG 0.330778 MAX 0.35032 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5138.56 LDB: =============== DONE WITH MIGRATION ================ 5138.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 39222000 224.335 -180.578 172.978 -180.578 -57.806 -281.957 172.978 -281.957 -612.518 GPRESSURE: 39222000 44.1259 -5.96344 151.048 -220.531 6.52306 -178.803 -4.28412 -405.571 -475.535 PRESSAVG: 39222000 -17.7006 -23.0978 17.0357 -23.0978 -27.5017 -10.0974 17.0357 -10.0974 3.0302 GPRESSAVG: 39222000 -17.683 -25.1905 16.1784 -23.1736 -26.6587 -9.56444 16.0198 -11.3974 2.44949 TIMING: 39222000 CPU: 5138.91, 0.00977043/step Wall: 5138.91, 0.00977043/step, 29.2516 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39222000 1909.0761 10301.2834 6932.2281 92.5726 -81624.5527 791.3355 0.0000 0.0000 24328.2260 -37269.8309 309.1663 -61598.0569 -37084.9952 308.6067 -148.6631 -141.6287 351245.1476 -14.0574 -13.9641 PRESSURE: 39222500 89.8196 -79.5806 -206.11 -79.5806 502.337 -22.1414 -206.11 -22.1414 -546.551 GPRESSURE: 39222500 67.3931 -68.2929 -105.069 -55.7893 412.725 -92.0617 -83.5883 -181.601 -341.005 PRESSAVG: 39222500 -79.5405 -48.8184 -3.65291 -48.8184 -17.1131 -70.839 -3.65291 -70.839 -28.9109 GPRESSAVG: 39222500 -79.1558 -46.2199 -2.57127 -47.2765 -17.0399 -71.9728 -1.79639 -68.6043 -27.3948 TIMING: 39222500 CPU: 5143.79, 0.00976182/step Wall: 5143.79, 0.00976182/step, 29.2244 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39222500 1946.4110 10354.5208 6917.0195 95.6576 -81353.4033 551.3094 0.0000 0.0000 24226.9629 -37261.5221 307.8794 -61488.4849 -37078.5979 310.5475 15.2019 46.3710 350241.1584 -41.8548 -41.1968 PRESSURE: 39223000 141.74 118.965 -7.55721 118.965 -61.8053 21.9756 -7.55721 21.9756 15.3397 GPRESSURE: 39223000 312.849 107.669 317.369 266.353 23.0781 42.3464 121.086 -108.975 -200.777 PRESSAVG: 39223000 0.802744 -62.7254 100.019 -62.7254 49.0824 9.98821 100.019 9.98821 0.172345 GPRESSAVG: 39223000 0.284311 -64.2337 99.916 -63.7671 48.8753 10.1596 100.246 9.68909 0.590736 TIMING: 39223000 CPU: 5148.67, 0.00977299/step Wall: 5148.67, 0.00977299/step, 29.2565 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39223000 1848.5586 10339.2717 6853.2351 77.6949 -81649.2151 662.3630 0.0000 0.0000 24668.7072 -37199.3847 313.4931 -61868.0919 -37019.5937 310.0114 31.7582 45.0502 350558.1200 16.6858 16.5835 LDB: ============= START OF LOAD BALANCING ============== 5153.8 LDB: ============== END OF LOAD BALANCING =============== 5153.8 LDB: =============== DONE WITH MIGRATION ================ 5153.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5154.19 LDB: Largest compute 2514 load 0.041759 is 12.7% of average load 0.328863 LDB: Average compute 0.012440 is 3.8% of average load 0.328863 LDB: TIME 5154.19 LOAD: AVG 0.328863 MAX 0.362785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5154.19 LOAD: AVG 0.328863 MAX 0.362785 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5154.19 LOAD: AVG 0.328863 MAX 0.34837 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5154.2 LDB: =============== DONE WITH MIGRATION ================ 5154.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39223500 -80.7644 70.9874 -107.872 70.9874 -302.518 -237.244 -107.872 -237.244 65.1255 GPRESSURE: 39223500 -147.564 91.7806 -209.08 152.424 -173.078 -282.171 -14.9971 -186.757 122.729 PRESSAVG: 39223500 -2.78799 -6.24808 -18.4773 -6.24808 -17.9699 0.700023 -18.4773 0.700023 -4.40201 GPRESSAVG: 39223500 -3.7958 -7.40284 -17.7352 -4.36996 -16.8158 1.60263 -19.4535 1.91463 -5.04104 TIMING: 39223500 CPU: 5153.57, 0.00980363/step Wall: 5153.57, 0.00980363/step, 29.3469 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39223500 1861.2577 10264.9657 6867.3594 80.2960 -81568.0127 600.5197 0.0000 0.0000 24633.8743 -37259.7398 313.0505 -61893.6142 -37076.8658 309.8297 -106.0522 -65.9708 350681.8681 -8.3866 -8.5509 PRESSURE: 39224000 -484.609 95.5024 -129.069 95.5024 -570.608 295.155 -129.069 295.155 -75.2638 GPRESSURE: 39224000 -446.65 66.9216 -107.51 58.2933 -423.472 298.977 -41.9975 144.988 -137.279 PRESSAVG: 39224000 -19.3114 -66.5742 -75.8954 -66.5742 21.9567 48.0017 -75.8954 48.0017 5.70596 GPRESSAVG: 39224000 -19.2456 -65.8194 -76.8876 -69.0857 21.992 46.1557 -75.3834 48.8408 7.22035 TIMING: 39224000 CPU: 5158.48, 0.00981944/step Wall: 5158.48, 0.00981944/step, 29.3928 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39224000 1872.9260 10468.2687 6822.1142 97.0984 -81582.3380 691.2537 0.0000 0.0000 24550.6761 -37080.0010 311.9932 -61630.6771 -36900.0577 310.1588 -376.8268 -335.8003 351648.3525 2.7838 3.3223 PRESSURE: 39224500 619.467 139.014 -100.776 139.014 416.866 259.452 -100.776 259.452 158.804 GPRESSURE: 39224500 648.611 83.6699 -168.655 158.433 465.979 276.334 -277.709 148.976 104.991 PRESSAVG: 39224500 10.6095 -1.86336 -53.4802 -1.86336 27.7818 40.459 -53.4802 40.459 -9.48304 GPRESSAVG: 39224500 12.7361 -1.5568 -53.2837 -2.86593 26.989 39.7885 -53.6613 42.23 -8.44324 TIMING: 39224500 CPU: 5163.39, 0.00980942/step Wall: 5163.39, 0.00980942/step, 29.3615 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39224500 1911.5373 10293.4168 6817.7219 102.7147 -81666.7261 917.9267 0.0000 0.0000 24363.9993 -37259.4093 309.6209 -61623.4086 -37091.2709 309.8247 398.3788 406.5273 350687.1387 9.6361 10.4273 LDB: ============= START OF LOAD BALANCING ============== 5169.49 LDB: ============== END OF LOAD BALANCING =============== 5169.49 LDB: =============== DONE WITH MIGRATION ================ 5169.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5169.89 LDB: Largest compute 2528 load 0.042223 is 12.9% of average load 0.328310 LDB: Average compute 0.012431 is 3.8% of average load 0.328310 LDB: TIME 5169.89 LOAD: AVG 0.32831 MAX 0.357281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5169.89 LOAD: AVG 0.32831 MAX 0.357281 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5169.9 LOAD: AVG 0.32831 MAX 0.347472 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5169.9 LDB: =============== DONE WITH MIGRATION ================ 5169.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39225000 -271.863 446.362 -182.712 446.362 193.613 -112.583 -182.712 -112.583 -156.573 GPRESSURE: 39225000 -260.887 251.681 -219.411 392.046 314.488 0.529474 -115.516 -85.3548 -217.188 PRESSAVG: 39225000 7.83429 15.3874 -33.8429 15.3874 -6.66991 15.7041 -33.8429 15.7041 18.3645 GPRESSAVG: 39225000 6.51771 15.0724 -33.5665 15.5974 -6.14278 15.9345 -34.6956 13.9246 19.8458 TIMING: 39225000 CPU: 5168.3, 0.00983149/step Wall: 5168.3, 0.00983149/step, 29.4262 hours remaining, 3800.250000 MB of memory 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 1843.6810 10417.9264 6826.8013 97.8193 -81225.9198 586.9125 0.0000 0.0000 24440.6812 -37012.0981 310.5954 -61452.7793 -36840.0554 309.9577 -78.2745 -54.5287 351641.1299 6.5096 6.7403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39225000 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: 39225500 184.272 217.12 260.224 217.12 544.041 357.497 260.224 357.497 40.4133 GPRESSURE: 39225500 329.2 107.39 268.352 222.608 558.776 240.784 201.1 289.466 -47.131 PRESSAVG: 39225500 -17.8239 32.5711 -70.1828 32.5711 9.70512 24.0275 -70.1828 24.0275 9.64339 GPRESSAVG: 39225500 -16.9618 33.949 -72.1229 33.6583 9.06697 24.1502 -67.0699 25.1367 9.96642 TIMING: 39225500 CPU: 5173.26, 0.009912/step Wall: 5173.26, 0.009912/step, 29.6658 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39225500 1879.6002 10346.7405 6948.7310 87.0804 -81195.5210 652.3193 0.0000 0.0000 24506.6442 -36774.4054 311.4336 -61281.0496 -36590.7700 311.3963 256.2420 280.2820 351180.5501 0.5082 0.6905 PRESSURE: 39226000 -39.3255 -128.778 -92.3193 -128.778 -162.483 -250.731 -92.3193 -250.731 -184.22 GPRESSURE: 39226000 3.24365 -28.6631 -61.3064 -13.7465 -165.951 -163.484 -133.24 -206.633 -179.953 PRESSAVG: 39226000 -42.6549 -17.5308 17.9678 -17.5308 5.40425 -3.51074 17.9678 -3.51074 16.9209 GPRESSAVG: 39226000 -40.4887 -19.2366 17.7717 -18.861 4.83296 -2.39316 18.1091 -4.53148 17.2845 TIMING: 39226000 CPU: 5178.11, 0.00970802/step Wall: 5178.11, 0.00970802/step, 29.054 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39226000 1861.6648 10556.4992 6869.4639 86.6741 -81393.9461 654.9105 0.0000 0.0000 24443.6572 -36921.0764 310.6332 -61364.7335 -36737.2459 311.0067 -128.6761 -114.2199 350309.9069 -6.7766 -6.1238 PRESSURE: 39226500 -259.883 -76.3755 259.659 -76.3755 -161.806 283.365 259.659 283.365 -404.683 GPRESSURE: 39226500 -193.303 -220.474 326.962 22.0559 -151.819 75.8391 239.449 118.104 -417.249 PRESSAVG: 39226500 15.3357 -12.6442 29.7996 -12.6442 -26.4022 -29.1366 29.7996 -29.1366 7.87485 GPRESSAVG: 39226500 14.4312 -10.9759 31.0919 -13.9382 -25.6169 -29.7824 30.7324 -30.7966 6.57989 TIMING: 39226500 CPU: 5182.99, 0.00974521/step Wall: 5182.99, 0.00974521/step, 29.1639 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39226500 2015.8966 10367.4766 6848.7564 96.9602 -81273.0269 598.4945 0.0000 0.0000 24337.0042 -37008.4384 309.2778 -61345.4426 -36835.8977 311.3955 -275.4574 -254.1238 351439.9282 -1.0639 -1.5353 LDB: ============= START OF LOAD BALANCING ============== 5185.18 LDB: ============== END OF LOAD BALANCING =============== 5185.18 LDB: =============== DONE WITH MIGRATION ================ 5185.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5185.56 LDB: Largest compute 2466 load 0.041777 is 12.7% of average load 0.327798 LDB: Average compute 0.012414 is 3.8% of average load 0.327798 LDB: TIME 5185.57 LOAD: AVG 0.327798 MAX 0.351937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5185.57 LOAD: AVG 0.327798 MAX 0.351937 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5185.57 LOAD: AVG 0.327798 MAX 0.347119 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5185.57 LDB: =============== DONE WITH MIGRATION ================ 5185.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39227000 -104.616 -124.331 -284.875 -124.331 -131.637 -22.1763 -284.875 -22.1763 -651.833 GPRESSURE: 39227000 -112.94 -157.777 -160.372 104.634 -176.199 85.7175 -175.267 -151.028 -625.605 PRESSAVG: 39227000 33.2031 57.6071 32.7793 57.6071 -32.8022 -42.2892 32.7793 -42.2892 6.76089 GPRESSAVG: 39227000 32.9996 58.8065 32.5394 57.2855 -33.4966 -41.6762 33.6917 -45.2308 6.07896 TIMING: 39227000 CPU: 5187.85, 0.00973278/step Wall: 5187.85, 0.00973278/step, 29.1253 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39227000 1957.4151 10524.9654 6865.1691 80.0394 -81225.5618 540.4303 0.0000 0.0000 24383.2518 -36874.2907 309.8655 -61257.5425 -36700.6677 310.8301 -296.0289 -304.9149 351191.1509 2.3873 1.8606 PRESSURE: 39227500 138.264 75.1836 -655.09 75.1836 645.349 108.096 -655.09 108.096 401.806 GPRESSURE: 39227500 163.485 129.15 -648.62 117.736 662.999 -8.66073 -426.635 77.1498 461.342 PRESSAVG: 39227500 -55.2754 86.6136 -5.34206 86.6136 119.37 -26.321 -5.34206 -26.321 2.76335 GPRESSAVG: 39227500 -53.1109 86.6756 -4.10975 86.0182 119.898 -27.7147 -5.61835 -24.8548 1.07315 TIMING: 39227500 CPU: 5192.72, 0.00974/step Wall: 5192.72, 0.00974/step, 29.1456 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39227500 1930.8786 10403.3244 6810.0721 100.0160 -81707.4368 700.9321 0.0000 0.0000 24431.7675 -37330.4462 310.4821 -61762.2137 -37154.4209 309.8603 395.1397 429.2752 350445.1295 22.2860 22.6200 PRESSURE: 39228000 -475.803 -205.904 116.352 -205.904 -78.4238 280.84 116.352 280.84 -208.065 GPRESSURE: 39228000 -294.84 -118.036 62.4849 -269.71 -122.281 198.018 148.169 142.663 -322.423 PRESSAVG: 39228000 -39.3181 -12.0991 44.6384 -12.0991 27.8117 -44.5039 44.6384 -44.5039 -22.0946 GPRESSAVG: 39228000 -39.4947 -10.2076 43.0562 -11.5798 27.5851 -42.5975 43.9512 -46.0132 -20.3944 TIMING: 39228000 CPU: 5197.58, 0.00971309/step Wall: 5197.58, 0.00971309/step, 29.0637 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39228000 1888.1462 10407.2668 6940.7441 92.6318 -81494.7326 605.6622 0.0000 0.0000 24400.1854 -37160.0960 310.0807 -61560.2815 -36978.8778 309.0860 -254.0972 -246.5147 351476.3955 -11.2003 -10.7680 LDB: ============= START OF LOAD BALANCING ============== 5200.74 LDB: ============== END OF LOAD BALANCING =============== 5200.74 LDB: =============== DONE WITH MIGRATION ================ 5200.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5201.13 LDB: Largest compute 2466 load 0.041644 is 12.5% of average load 0.332021 LDB: Average compute 0.012453 is 3.8% of average load 0.332021 LDB: TIME 5201.14 LOAD: AVG 0.332021 MAX 0.36602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5201.14 LOAD: AVG 0.332021 MAX 0.36602 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5201.14 LOAD: AVG 0.332021 MAX 0.351689 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5201.15 LDB: =============== DONE WITH MIGRATION ================ 5201.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 39228500 -198.021 -13.3652 211.862 -13.3652 -18.9988 -455.41 211.862 -455.41 -264.667 GPRESSURE: 39228500 -145.863 124.305 332.971 -61.1469 37.8054 -350.161 45.5495 -327.947 -399.652 PRESSAVG: 39228500 -66.0294 -6.02453 -10.4384 -6.02453 25.543 -31.5889 -10.4384 -31.5889 -15.2341 GPRESSAVG: 39228500 -66.5901 -4.19182 -9.81522 -5.53954 26.5154 -30.7021 -10.8019 -30.6546 -15.9888 TIMING: 39228500 CPU: 5202.46, 0.0097685/step Wall: 5202.46, 0.0097685/step, 29.2282 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39228500 1923.6032 10453.6761 6905.6236 95.6353 -81431.0893 658.4311 0.0000 0.0000 24570.9150 -36823.2050 312.2504 -61394.1200 -36633.0211 310.6218 -160.5621 -169.2364 350735.2181 -18.5735 -18.6878 PRESSURE: 39229000 -100.284 -228.104 14.2955 -228.104 -355.155 38.2999 14.2955 38.2999 -325.661 GPRESSURE: 39229000 -9.54974 -224.668 -21.0428 -213.632 -344.114 -37.5098 -96.6321 -18.5999 -431.239 PRESSAVG: 39229000 -47.0182 -33.8447 13.6723 -33.8447 88.6857 -7.72837 13.6723 -7.72837 16.2538 GPRESSAVG: 39229000 -47.0195 -34.104 14.3232 -34.0924 87.6716 -6.88797 14.6328 -7.3434 16.6087 TIMING: 39229000 CPU: 5207.33, 0.00973564/step Wall: 5207.33, 0.00973564/step, 29.1285 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39229000 1867.1124 10405.8713 6875.4842 79.6679 -81571.4152 548.7663 0.0000 0.0000 24540.3024 -37254.2108 311.8614 -61794.5132 -37074.4731 310.5532 -260.3667 -261.6342 350181.1918 19.3071 19.0869 PRESSURE: 39229500 101.604 95.1986 -94.8066 95.1986 -136.6 -132.872 -94.8066 -132.872 129.114 GPRESSURE: 39229500 211.792 212.595 -164.71 0.802217 -91.44 -192.505 -108.434 -129.99 90.0386 PRESSAVG: 39229500 22.4928 -9.48883 -40.544 -9.48883 11.9647 -9.76159 -40.544 -9.76159 2.37691 GPRESSAVG: 39229500 21.9674 -9.38833 -41.26 -10.4055 12.4456 -9.69299 -40.5767 -11.4075 2.53301 TIMING: 39229500 CPU: 5212.18, 0.00969528/step Wall: 5212.18, 0.00969528/step, 29.0064 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39229500 1926.6599 10446.6305 6895.7639 94.7659 -81448.5919 727.0120 0.0000 0.0000 24143.4717 -37214.2880 306.8184 -61357.7597 -37043.0169 309.8197 31.3725 70.1303 350606.6150 12.2781 12.3153 LDB: ============= START OF LOAD BALANCING ============== 5216.32 LDB: ============== END OF LOAD BALANCING =============== 5216.32 LDB: =============== DONE WITH MIGRATION ================ 5216.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5216.71 LDB: Largest compute 77 load 0.041004 is 12.5% of average load 0.329112 LDB: Average compute 0.012457 is 3.8% of average load 0.329112 LDB: TIME 5216.71 LOAD: AVG 0.329112 MAX 0.358763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5216.72 LOAD: AVG 0.329112 MAX 0.358763 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5216.72 LOAD: AVG 0.329112 MAX 0.348119 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5216.72 LDB: =============== DONE WITH MIGRATION ================ 5216.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39230000 -365.87 21.4188 -4.08531 21.4188 -71.8704 -146.281 -4.08531 -146.281 491.533 GPRESSURE: 39230000 -151.443 33.9003 -147.438 85.292 -36.7895 -135.308 -63.7339 -144.014 348.198 PRESSAVG: 39230000 -8.96903 -10.0567 -20.1702 -10.0567 10.8719 -69.3538 -20.1702 -69.3538 6.58929 GPRESSAVG: 39230000 -7.49332 -10.6046 -20.42 -8.90685 10.6218 -68.7635 -21.9276 -69.2891 6.74557 TIMING: 39230000 CPU: 5217.07, 0.0097744/step Wall: 5217.07, 0.0097744/step, 29.2418 hours remaining, 3800.250000 MB of memory 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 1871.3893 10327.5957 6846.1051 87.3099 -81543.7053 715.1014 0.0000 0.0000 24233.8447 -37462.3593 307.9669 -61696.2039 -37284.6677 308.7332 17.9309 53.3219 351644.9254 2.8307 3.2913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39230000 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: 39230500 -207.185 -256.962 -74.0518 -256.962 -658.528 -183.704 -74.0518 -183.704 -705.947 GPRESSURE: 39230500 -195.605 -400.753 -70.016 -205.575 -540.917 -61.4593 -58.9161 -259.653 -749.144 PRESSAVG: 39230500 -58.4167 -5.84595 20.48 -5.84595 42.9191 36.4874 20.48 36.4874 5.71883 GPRESSAVG: 39230500 -59.1566 -5.29403 20.3009 -6.76497 44.2243 36.7783 20.5165 35.9738 7.216 TIMING: 39230500 CPU: 5221.92, 0.0097138/step Wall: 5221.92, 0.0097138/step, 29.0591 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39230500 1911.4037 10410.3944 6880.1410 88.6251 -81720.8685 601.9781 0.0000 0.0000 24254.5578 -37573.7684 308.2301 -61828.3262 -37409.3695 309.0153 -523.8864 -495.2222 350582.5074 -3.2596 -2.5721 PRESSURE: 39231000 91.8209 317.434 221.717 317.434 -158.91 -70.4811 221.717 -70.4811 8.66516 GPRESSURE: 39231000 196.378 235.995 250.457 405.571 -149.93 -79.12 95.3429 -255.157 16.4712 PRESSAVG: 39231000 0.566324 -39.7808 24.3545 -39.7808 22.6534 -20.9013 24.3545 -20.9013 -30.345 GPRESSAVG: 39231000 1.1558 -40.5136 25.0127 -41.2941 23.3606 -21.2208 23.8591 -21.4505 -32.0556 TIMING: 39231000 CPU: 5226.79, 0.00973599/step Wall: 5226.79, 0.00973599/step, 29.1241 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39231000 1900.7515 10488.3961 6910.9525 87.2635 -81660.1567 924.3678 0.0000 0.0000 24417.8718 -36930.5534 310.3055 -61348.4252 -36754.0251 309.3447 -19.4745 20.9730 350138.1826 -2.3751 -2.5131 LDB: ============= START OF LOAD BALANCING ============== 5231.86 LDB: ============== END OF LOAD BALANCING =============== 5231.86 LDB: =============== DONE WITH MIGRATION ================ 5231.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5232.26 LDB: Largest compute 132 load 0.040748 is 12.4% of average load 0.329809 LDB: Average compute 0.012442 is 3.8% of average load 0.329809 LDB: TIME 5232.26 LOAD: AVG 0.329809 MAX 0.358729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5232.26 LOAD: AVG 0.329809 MAX 0.358729 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5232.26 LOAD: AVG 0.329809 MAX 0.349347 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5232.27 LDB: =============== DONE WITH MIGRATION ================ 5232.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 39231500 -263.143 -334.304 -151.616 -334.304 -599.923 -322.947 -151.616 -322.947 73.6595 GPRESSURE: 39231500 -162.928 -247.52 -266.53 -140.949 -490.615 -370.498 5.29231 -285.75 -5.37385 PRESSAVG: 39231500 -11.552 24.9018 38.2881 24.9018 77.2072 -21.4528 38.2881 -21.4528 -7.4638 GPRESSAVG: 39231500 -11.6678 25.6857 37.3992 23.1601 76.7019 -22.34 36.5784 -20.7198 -8.2494 TIMING: 39231500 CPU: 5231.62, 0.00966182/step Wall: 5231.62, 0.00966182/step, 28.9009 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39231500 2002.2289 10438.9407 6899.9781 90.9915 -81814.6195 888.1877 0.0000 0.0000 24378.7607 -37115.5318 309.8085 -61494.2925 -36945.0071 310.3155 -263.1356 -219.6390 352193.3104 19.3971 18.9282 PRESSURE: 39232000 32.7447 203.308 -57.4116 203.308 19.9648 -32.3372 -57.4116 -32.3372 395.673 GPRESSURE: 39232000 74.4218 325.611 -139.02 180.722 48.4547 -187.697 -71.889 -33.0464 375.721 PRESSAVG: 39232000 -34.9489 -7.25182 -6.50451 -7.25182 49.8552 -14.8089 -6.50451 -14.8089 -54.0274 GPRESSAVG: 39232000 -34.6061 -6.0221 -5.61036 -5.88203 47.971 -13.8918 -7.11917 -15.5855 -54.7634 TIMING: 39232000 CPU: 5236.46, 0.00967842/step Wall: 5236.46, 0.00967842/step, 28.9492 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39232000 1860.8520 10503.1960 6945.9974 102.5875 -81555.6218 633.8938 0.0000 0.0000 24343.5198 -37165.5753 309.3606 -61509.0951 -36988.6320 309.5286 149.4610 166.1992 350147.1636 -13.0404 -13.7995 PRESSURE: 39232500 -370.507 -215.376 27.1452 -215.376 -244.035 -15.285 27.1452 -15.285 203.612 GPRESSURE: 39232500 -220.449 -152.511 98.1818 -198.569 -229.123 83.3623 -13.8443 -61.1246 94.7254 PRESSAVG: 39232500 -32.0648 32.24 18.4011 32.24 12.0373 -48.874 18.4011 -48.874 -14.8294 GPRESSAVG: 39232500 -33.1341 31.8558 18.5774 31.4 10.6767 -48.2646 17.7323 -48.0463 -16.1715 TIMING: 39232500 CPU: 5241.34, 0.00976211/step Wall: 5241.34, 0.00976211/step, 29.1982 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39232500 1861.7293 10511.5981 6942.6764 91.3754 -81363.8437 441.3178 0.0000 0.0000 24189.8213 -37325.3254 307.4074 -61515.1467 -37150.8435 308.6521 -136.9766 -118.2821 350472.5746 -11.6190 -12.8763 LDB: ============= START OF LOAD BALANCING ============== 5247.43 LDB: ============== END OF LOAD BALANCING =============== 5247.43 LDB: =============== DONE WITH MIGRATION ================ 5247.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5247.82 LDB: Largest compute 2466 load 0.042427 is 12.8% of average load 0.331299 LDB: Average compute 0.012497 is 3.8% of average load 0.331299 LDB: TIME 5247.82 LOAD: AVG 0.331299 MAX 0.358452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5247.82 LOAD: AVG 0.331299 MAX 0.358452 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5247.82 LOAD: AVG 0.331299 MAX 0.350318 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5247.83 LDB: =============== DONE WITH MIGRATION ================ 5247.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 39233000 190.065 126.02 -58.2369 126.02 689.954 342.825 -58.2369 342.825 -248.954 GPRESSURE: 39233000 234.345 188.666 100.868 51.0664 767.795 296.569 119.282 287.19 -255.034 PRESSAVG: 39233000 -47.4428 27.9642 -36.9698 27.9642 66.0427 43.9563 -36.9698 43.9563 0.946394 GPRESSAVG: 39233000 -47.8849 29.9841 -38.2326 28.7971 64.4279 44.3415 -35.4925 43.4722 2.83998 TIMING: 39233000 CPU: 5246.22, 0.00975599/step Wall: 5246.22, 0.00975599/step, 29.1785 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39233000 1894.9093 10438.7341 6982.3054 92.1595 -81498.3671 627.0174 0.0000 0.0000 24605.2723 -36857.9691 312.6870 -61463.2414 -36676.1675 310.3648 210.3549 249.0352 350765.6523 6.5154 6.4610 PRESSURE: 39233500 657.434 -173.313 17.2931 -173.313 634.814 -119.363 17.2931 -119.363 376.982 GPRESSURE: 39233500 711.034 -98.598 44.1237 -161.53 591.467 22.7929 1.22425 -131.459 397.415 PRESSAVG: 39233500 1.45219 -72.5555 15.7974 -72.5555 12.418 48.4912 15.7974 48.4912 9.53304 GPRESSAVG: 39233500 2.51821 -72.4114 15.9445 -71.944 13.6957 46.6946 15.293 48.3776 9.25591 TIMING: 39233500 CPU: 5251.09, 0.00974039/step Wall: 5251.09, 0.00974039/step, 29.1305 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39233500 1891.4051 10446.6306 6891.0420 95.6522 -81556.7009 748.7753 0.0000 0.0000 24410.9849 -37072.2107 310.2180 -61483.1956 -36889.7751 310.5749 556.4104 566.6386 349176.8318 7.8011 8.4899 PRESSURE: 39234000 -261.171 52.0771 77.4849 52.0771 174.079 -173.887 77.4849 -173.887 -322.794 GPRESSURE: 39234000 -417.232 2.58489 125.316 -9.35958 257.571 -162.16 161.069 38.2719 -189.324 PRESSAVG: 39234000 2.7546 -35.1295 -14.7784 -35.1295 15.9697 -6.56342 -14.7784 -6.56342 -4.49259 GPRESSAVG: 39234000 1.58029 -34.6324 -17.1127 -36.6063 17.4184 -6.39833 -16.0279 -8.90351 -5.36147 TIMING: 39234000 CPU: 5255.96, 0.00974436/step Wall: 5255.96, 0.00974436/step, 29.141 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39234000 1851.2991 10483.9041 6897.7218 98.7988 -81143.3247 338.0494 0.0000 0.0000 24616.7290 -36856.8224 312.8326 -61473.5515 -36682.1832 310.7314 -136.6284 -116.3285 350839.6085 4.7439 4.5458 PRESSURE: 39234500 -162.836 -28.8099 -484.18 -28.8099 358.968 -166.747 -484.18 -166.747 475.027 GPRESSURE: 39234500 -62.8976 -48.8683 -414.493 -24.2636 232.008 -129.431 -283.249 -221.358 507.366 PRESSAVG: 39234500 -18.0131 -15.6551 -25.4625 -15.6551 31.7505 36.6018 -25.4625 36.6018 15.7562 GPRESSAVG: 39234500 -18.2755 -16.8631 -25.9645 -13.0731 31.9895 38.5327 -25.8165 36.0372 14.509 TIMING: 39234500 CPU: 5260.85, 0.00977598/step Wall: 5260.85, 0.00977598/step, 29.2343 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39234500 1969.3953 10369.0411 6921.1925 97.5126 -81429.0506 684.9645 0.0000 0.0000 24466.0181 -36920.9265 310.9173 -61386.9446 -36737.4709 310.2768 223.7195 225.4920 350907.4486 9.8312 9.4076 LDB: ============= START OF LOAD BALANCING ============== 5263.04 LDB: ============== END OF LOAD BALANCING =============== 5263.04 LDB: =============== DONE WITH MIGRATION ================ 5263.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5263.43 LDB: Largest compute 2466 load 0.041877 is 12.7% of average load 0.329031 LDB: Average compute 0.012443 is 3.8% of average load 0.329031 LDB: TIME 5263.43 LOAD: AVG 0.329031 MAX 0.358153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5263.44 LOAD: AVG 0.329031 MAX 0.358153 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5263.44 LOAD: AVG 0.329031 MAX 0.348176 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5263.44 LDB: =============== DONE WITH MIGRATION ================ 5263.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39235000 -73.3494 -48.3205 21.7634 -48.3205 542.796 163.493 21.7634 163.493 292.777 GPRESSURE: 39235000 12.0773 -163.845 77.2776 21.3236 553.226 78.8329 75.1383 0.533272 267.702 PRESSAVG: 39235000 6.6799 -61.5919 -31.252 -61.5919 16.8991 -20.4779 -31.252 -20.4779 -26.4756 GPRESSAVG: 39235000 5.42798 -60.0257 -29.8071 -60.4429 18.2146 -21.536 -31.8256 -22.2649 -25.5629 TIMING: 39235000 CPU: 5265.77, 0.00984288/step Wall: 5265.77, 0.00984288/step, 29.4329 hours remaining, 3800.250000 MB of memory 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 1984.1286 10472.1747 6942.9124 87.1392 -81602.4023 728.5873 0.0000 0.0000 24494.2437 -36893.2165 311.2760 -61387.4601 -36710.8640 310.9495 254.0742 277.6683 348526.0025 -0.9655 -0.6401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39235000 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: 39235500 -658.803 -51.4052 268.85 -51.4052 -412.82 -4.92419 268.85 -4.92419 105.303 GPRESSURE: 39235500 -637.656 29.2673 507.935 23.2525 -456.336 -7.95604 214.992 -22.0858 105.219 PRESSAVG: 39235500 -24.2436 -25.5303 8.5654 -25.5303 22.452 26.0563 8.5654 26.0563 4.59965 GPRESSAVG: 39235500 -22.742 -25.0281 9.51974 -24.253 20.9917 26.4786 6.67083 22.8205 5.43648 TIMING: 39235500 CPU: 5270.65, 0.00974851/step Wall: 5270.65, 0.00974851/step, 29.1494 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39235500 1969.4061 10530.2608 6892.3982 97.9769 -81263.1528 470.0919 0.0000 0.0000 24387.2556 -36915.7632 309.9164 -61303.0188 -36743.2796 310.7594 -322.1067 -329.5907 351549.5889 0.9360 1.2287 PRESSURE: 39236000 195.859 -77.3085 -232.948 -77.3085 -166.143 -272.678 -232.948 -272.678 -68.5693 GPRESSURE: 39236000 140.863 -37.3316 -85.7802 -55.5346 -34.8577 -199.755 -81.2378 -306.543 -132.696 PRESSAVG: 39236000 43.9595 -32.2636 -90.1431 -32.2636 -40.5219 9.18559 -90.1431 9.18559 -32.4126 GPRESSAVG: 39236000 44.6214 -32.7138 -90.6446 -31.1595 -39.2346 9.52114 -89.6141 11.3302 -31.8561 TIMING: 39236000 CPU: 5275.51, 0.00973386/step Wall: 5275.51, 0.00973387/step, 29.1043 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39236000 1824.5511 10440.2183 6863.9371 92.4736 -81435.3290 577.6859 0.0000 0.0000 24564.9310 -37071.5318 312.1743 -61636.4628 -36896.3485 310.6631 -12.9511 -8.8970 350523.9622 -9.6584 -8.8231 LDB: ============= START OF LOAD BALANCING ============== 5278.68 LDB: ============== END OF LOAD BALANCING =============== 5278.68 LDB: =============== DONE WITH MIGRATION ================ 5278.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5279.07 LDB: Largest compute 2465 load 0.046170 is 14.0% of average load 0.328940 LDB: Average compute 0.012434 is 3.8% of average load 0.328940 LDB: TIME 5279.08 LOAD: AVG 0.32894 MAX 0.356341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5279.08 LOAD: AVG 0.32894 MAX 0.356341 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5279.08 LOAD: AVG 0.32894 MAX 0.348435 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5279.08 LDB: =============== DONE WITH MIGRATION ================ 5279.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39236500 97.6906 98.0933 -115.612 98.0933 -87.4138 373.329 -115.612 373.329 353.667 GPRESSURE: 39236500 189.489 -80.0489 -134.683 46.9821 -109.773 335.507 -175.695 379.27 351.365 PRESSAVG: 39236500 37.0527 -58.4569 -51.647 -58.4569 -35.4499 19.2297 -51.647 19.2297 -20.2564 GPRESSAVG: 39236500 36.7468 -57.7279 -53.5663 -59.1371 -34.4934 19.7086 -52.2464 19.035 -20.0231 TIMING: 39236500 CPU: 5280.44, 0.00984204/step Wall: 5280.44, 0.00984204/step, 29.4263 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39236500 1962.9056 10481.2866 6844.0308 88.3741 -81525.5193 680.0497 0.0000 0.0000 24470.2212 -36998.6513 310.9708 -61468.8725 -36820.9701 310.8280 121.3145 143.6935 350347.9948 -6.2178 -5.9232 PRESSURE: 39237000 -446.727 22.1826 55.4648 22.1826 -91.5218 -302.725 55.4648 -302.725 68.0889 GPRESSURE: 39237000 -342.762 -58.9056 34.8572 -95.7135 -127.232 -138.109 -33.6668 -272.782 -53.4283 PRESSAVG: 39237000 31.4424 -29.8977 15.7019 -29.8977 -47.3117 1.31652 15.7019 1.31652 20.9705 GPRESSAVG: 39237000 31.1947 -28.3799 14.7931 -31.4584 -46.6488 -0.818402 14.8438 1.89682 21.2772 TIMING: 39237000 CPU: 5285.3, 0.00973405/step Wall: 5285.3, 0.00973405/step, 29.1021 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39237000 1970.2236 10454.1209 6879.3435 82.5444 -81463.9689 663.0482 0.0000 0.0000 24370.0778 -37044.6105 309.6981 -61414.6883 -36871.0423 309.9785 -156.7201 -174.4742 350936.9310 1.7004 1.9410 PRESSURE: 39237500 -304.47 -104.522 133.362 -104.522 -6.61031 -119.355 133.362 -119.355 19.5786 GPRESSURE: 39237500 -309.552 -168.859 154.917 -147.17 -78.6611 144.901 -64.1607 -100.077 123.059 PRESSAVG: 39237500 -18.4878 -18.2998 -11.8366 -18.2998 67.164 26.6119 -11.8366 26.6119 -22.333 GPRESSAVG: 39237500 -18.1408 -20.23 -10.3172 -19.4163 65.3006 25.8062 -11.3381 25.8123 -21.9921 TIMING: 39237500 CPU: 5290.16, 0.00972394/step Wall: 5290.16, 0.00972394/step, 29.0705 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39237500 1892.4379 10293.5109 6931.1594 82.2039 -81292.7946 732.3234 0.0000 0.0000 24319.8581 -37041.3008 309.0599 -61361.1589 -36856.0581 309.2015 -97.1672 -88.3848 350726.7751 8.7811 8.3893 LDB: ============= START OF LOAD BALANCING ============== 5294.3 LDB: ============== END OF LOAD BALANCING =============== 5294.3 LDB: =============== DONE WITH MIGRATION ================ 5294.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5294.7 LDB: Largest compute 2465 load 0.043957 is 13.3% of average load 0.329867 LDB: Average compute 0.012425 is 3.8% of average load 0.329867 LDB: TIME 5294.7 LOAD: AVG 0.329867 MAX 0.364854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5294.7 LOAD: AVG 0.329867 MAX 0.364854 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5294.7 LOAD: AVG 0.329867 MAX 0.348435 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5294.71 LDB: =============== DONE WITH MIGRATION ================ 5294.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39238000 123.278 146.68 257.423 146.68 -405.136 -0.0824302 257.423 -0.0824303 -14.0247 GPRESSURE: 39238000 78.0442 -109.659 339.197 44.2732 -340.019 -87.4507 292.925 16.2376 46.5401 PRESSAVG: 39238000 -30.279 -11.2532 12.4385 -11.2532 15.9818 17.5319 12.4385 17.5319 27.1044 GPRESSAVG: 39238000 -29.4807 -11.733 10.0256 -10.9232 16.3081 16.4228 16.1881 17.8183 26.781 TIMING: 39238000 CPU: 5295.05, 0.00977815/step Wall: 5295.05, 0.00977815/step, 29.2312 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39238000 1887.8723 10503.8937 6906.3859 94.1086 -81346.9226 459.0408 0.0000 0.0000 24118.7617 -37376.8596 306.5044 -61495.6213 -37206.0073 309.7365 -98.6275 -71.8117 350870.0239 4.2691 4.5361 PRESSURE: 39238500 268.429 239.86 -456.561 239.86 -263.515 -269.847 -456.561 -269.847 -541.664 GPRESSURE: 39238500 299.492 70.8921 -256.615 202.705 -273.901 -374.587 -259.009 -371.952 -556.208 PRESSAVG: 39238500 38.7407 -19.9884 -42.1493 -19.9884 7.23491 2.39 -42.1493 2.39 0.443768 GPRESSAVG: 39238500 38.9244 -15.4939 -40.3233 -20.9123 8.02785 2.60025 -42.1829 2.41546 -0.0172637 TIMING: 39238500 CPU: 5299.9, 0.0096961/step Wall: 5299.9, 0.0096961/step, 28.9846 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39238500 1906.7962 10295.5307 6902.0354 83.2722 -81099.5940 371.1093 0.0000 0.0000 24402.4454 -37138.4048 310.1095 -61540.8502 -36964.1406 309.1130 -178.9166 -176.8724 349881.3621 15.4731 15.6450 PRESSURE: 39239000 183.619 359.129 82.3431 359.129 -24.1944 -150.075 82.3431 -150.075 169.082 GPRESSURE: 39239000 265.514 363.805 138.428 318.574 -33.2028 -94.3357 19.517 -244.979 161.911 PRESSAVG: 39239000 47.5542 -28.5538 -5.7239 -28.5538 -18.3363 21.3157 -5.7239 21.3157 11.7831 GPRESSAVG: 39239000 47.976 -28.9888 -5.69329 -28.5104 -17.9936 22.1833 -6.596 22.5013 11.7053 TIMING: 39239000 CPU: 5304.78, 0.00975599/step Wall: 5304.78, 0.00975599/step, 29.1623 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39239000 1896.1249 10446.1331 6886.8684 88.3107 -81493.4209 574.0225 0.0000 0.0000 24401.9792 -37199.9821 310.1035 -61601.9613 -37033.2952 309.5039 109.5021 131.4074 349106.3429 13.6670 13.8959 LDB: ============= START OF LOAD BALANCING ============== 5309.91 LDB: ============== END OF LOAD BALANCING =============== 5309.91 LDB: =============== DONE WITH MIGRATION ================ 5309.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5310.31 LDB: Largest compute 95 load 0.043167 is 13.0% of average load 0.331033 LDB: Average compute 0.012466 is 3.8% of average load 0.331033 LDB: TIME 5310.32 LOAD: AVG 0.331033 MAX 0.363019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5310.32 LOAD: AVG 0.331033 MAX 0.363019 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5310.32 LOAD: AVG 0.331033 MAX 0.350586 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5310.33 LDB: =============== DONE WITH MIGRATION ================ 5310.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 39239500 -258.264 89.6289 -335.028 89.6289 202.331 -25.9955 -335.028 -25.9955 -738.794 GPRESSURE: 39239500 -207.46 280.96 -271.16 0.458371 134.032 20.2785 -329.683 -22.3289 -683.399 PRESSAVG: 39239500 10.8472 34.1443 42.2261 34.1443 14.3795 16.7619 42.2261 16.7619 2.41617 GPRESSAVG: 39239500 10.0367 35.2357 41.2544 34.568 15.5521 15.7022 42.0692 17.8125 2.87032 TIMING: 39239500 CPU: 5309.71, 0.00985418/step Wall: 5309.71, 0.00985418/step, 29.4544 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39239500 1954.9809 10468.8775 6893.6519 81.4934 -81739.5676 620.6720 0.0000 0.0000 24552.6897 -37167.2023 312.0188 -61719.8920 -36994.6137 310.2943 -264.9089 -252.2757 349135.9562 9.2143 9.4864 PRESSURE: 39240000 283.575 233.522 140.484 233.522 33.086 294.358 140.484 294.358 9.05659 GPRESSURE: 39240000 219.291 241.071 200.171 174.246 129.931 292.419 50.3732 430.456 36.5265 PRESSAVG: 39240000 -25.302 5.87674 65.7418 5.87674 16.6516 2.44181 65.7418 2.44181 5.47386 GPRESSAVG: 39240000 -25.082 5.01057 64.4291 5.55721 14.7275 1.54583 65.3187 1.57189 5.03876 TIMING: 39240000 CPU: 5314.61, 0.00980119/step Wall: 5314.61, 0.00980119/step, 29.2947 hours remaining, 3800.250000 MB of memory 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 1888.3241 10545.3978 6830.0430 81.2790 -81502.2695 678.0087 0.0000 0.0000 24448.1858 -37031.0311 310.6907 -61479.2169 -36850.2352 310.8398 108.5727 128.5828 350886.5414 -1.0588 -1.7719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39240000 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: 39240500 293.581 -164.709 299.666 -164.709 -189.66 186.046 299.666 186.046 -150.752 GPRESSURE: 39240500 291.55 42.9809 196.995 152.111 -142.59 89.6495 115.262 222.538 -149.286 PRESSAVG: 39240500 -25.3057 18.2226 -33.4905 18.2226 24.6092 16.9413 -33.4905 16.9413 14.6738 GPRESSAVG: 39240500 -25.8551 15.1309 -32.2156 20.5156 24.3179 18.2932 -36.241 16.1744 15.7109 TIMING: 39240500 CPU: 5319.5, 0.00979369/step Wall: 5319.5, 0.00979369/step, 29.2709 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39240500 1937.2670 10414.3944 6903.4549 99.7172 -81628.1806 753.5484 0.0000 0.0000 24352.6422 -37167.1564 309.4765 -61519.7987 -36999.1722 310.1415 -15.6102 -0.1087 350108.9764 4.6591 4.7246 LDB: ============= START OF LOAD BALANCING ============== 5325.6 LDB: ============== END OF LOAD BALANCING =============== 5325.6 LDB: =============== DONE WITH MIGRATION ================ 5325.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5325.99 LDB: Largest compute 78 load 0.043724 is 13.2% of average load 0.331682 LDB: Average compute 0.012471 is 3.8% of average load 0.331682 LDB: TIME 5326 LOAD: AVG 0.331682 MAX 0.356338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5326 LOAD: AVG 0.331682 MAX 0.356338 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5326 LOAD: AVG 0.331682 MAX 0.351316 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5326 LDB: =============== DONE WITH MIGRATION ================ 5326.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39241000 268.798 -23.627 -156.444 -23.627 -89.1441 165.945 -156.444 165.945 121.244 GPRESSURE: 39241000 156.912 -91.6043 -206.616 223.16 90.8194 222.039 3.02865 133.943 144.829 PRESSAVG: 39241000 46.8463 -21.6643 -15.2694 -21.6643 -21.164 13.2665 -15.2694 13.2665 14.2689 GPRESSAVG: 39241000 46.9989 -21.7019 -16.4723 -24.256 -20.5001 12.4163 -13.3377 13.0683 13.9954 TIMING: 39241000 CPU: 5324.41, 0.00980747/step Wall: 5324.41, 0.00980747/step, 29.3107 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39241000 1894.3871 10382.0476 6859.5460 89.1441 -81119.4393 508.2689 0.0000 0.0000 24320.1235 -37065.9222 309.0633 -61386.0457 -36898.8086 310.0844 100.2995 130.8536 350626.3497 13.3170 13.4981 PRESSURE: 39241500 -299.527 -65.3778 328.708 -65.3778 -767.359 131.606 328.708 131.606 -517.382 GPRESSURE: 39241500 -311.663 -12.4551 189.368 -212.888 -720.894 193.156 414.048 171.809 -484.268 PRESSAVG: 39241500 20.5276 59.8809 -5.84169 59.8809 -30.0191 -26.7618 -5.84169 -26.7618 -0.708684 GPRESSAVG: 39241500 21.2584 61.1283 -5.41107 59.1663 -30.7352 -27.0189 -5.44765 -24.5339 0.710718 TIMING: 39241500 CPU: 5329.29, 0.00975748/step Wall: 5329.29, 0.00975748/step, 29.16 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39241500 1949.3014 10533.8155 6885.9776 87.0828 -81484.6045 584.6086 0.0000 0.0000 24357.5494 -37086.2692 309.5389 -61443.8186 -36911.9664 309.7190 -528.0895 -505.6084 350479.2277 -3.4001 -2.9220 PRESSURE: 39242000 -303.376 3.014 269.747 3.014 -171.716 -83.6023 269.747 -83.6023 198.834 GPRESSURE: 39242000 -272.794 159.069 177.577 -28.8673 -140.754 -79.6836 222.163 -157.811 159.33 PRESSAVG: 39242000 4.01496 52.5375 54.8309 52.5375 -9.57717 13.0055 54.8309 13.0055 0.581026 GPRESSAVG: 39242000 2.83962 49.9927 55.2746 53.3048 -9.69977 12.7586 54.5924 12.4351 3.15175 TIMING: 39242000 CPU: 5334.19, 0.00981361/step Wall: 5334.19, 0.00981361/step, 29.3263 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39242000 1902.7045 10491.2604 6919.2281 90.2665 -81213.9346 550.3121 0.0000 0.0000 24455.1474 -36805.0157 310.7792 -61260.1631 -36625.7401 310.4850 -92.0858 -84.7392 350444.4963 -1.6604 -1.2361 PRESSURE: 39242500 -529.413 -161.977 287.254 -161.977 -385.233 248.279 287.254 248.279 -117.121 GPRESSURE: 39242500 -412.1 -226.332 94.5772 -150.185 -478.894 310.724 400.946 35.5938 -99.511 PRESSAVG: 39242500 53.6657 39.6054 1.5053 39.6054 2.9941 24.7985 1.5053 24.7985 -11.7103 GPRESSAVG: 39242500 54.8018 39.8884 1.57392 42.052 2.40412 24.2365 2.56898 25.2136 -12.2504 TIMING: 39242500 CPU: 5339.11, 0.00983809/step Wall: 5339.11, 0.00983809/step, 29.3981 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39242500 1924.2055 10512.3129 6872.4630 89.1149 -81249.8282 486.5210 0.0000 0.0000 24497.3403 -36867.8705 311.3154 -61365.2108 -36689.0972 311.8672 -343.9227 -330.1684 349935.7156 14.9832 14.9851 LDB: ============= START OF LOAD BALANCING ============== 5341.3 LDB: ============== END OF LOAD BALANCING =============== 5341.3 LDB: =============== DONE WITH MIGRATION ================ 5341.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5341.7 LDB: Largest compute 78 load 0.043839 is 13.2% of average load 0.331845 LDB: Average compute 0.012481 is 3.8% of average load 0.331845 LDB: TIME 5341.7 LOAD: AVG 0.331845 MAX 0.360364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5341.7 LOAD: AVG 0.331845 MAX 0.360364 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5341.71 LOAD: AVG 0.331845 MAX 0.351417 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5341.71 LDB: =============== DONE WITH MIGRATION ================ 5341.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39243000 404.58 313.605 -283.657 313.605 93.409 17.3766 -283.657 17.3766 -182.995 GPRESSURE: 39243000 475.797 254.335 -145.714 127.482 95.1511 -84.9092 -229.207 131.083 -180.995 PRESSAVG: 39243000 62.6829 18.0437 -17.4424 18.0437 -74.1138 21.0764 -17.4424 21.0764 21.8155 GPRESSAVG: 39243000 62.4631 20.3776 -18.4976 18.1192 -73.5536 21.9227 -16.0675 20.3507 21.862 TIMING: 39243000 CPU: 5344, 0.00977206/step Wall: 5344, 0.00977206/step, 29.1995 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39243000 1930.9569 10414.5601 6914.0778 96.7235 -81420.8871 776.9745 0.0000 0.0000 24429.3920 -36858.2022 310.4519 -61287.5942 -36692.7001 310.9816 104.9981 129.9843 351012.5607 3.4615 3.5905 PRESSURE: 39243500 16.4263 98.7142 393.442 98.7142 -510.003 239.728 393.442 239.728 -354.607 GPRESSURE: 39243500 -45.4003 -65.1113 479.478 128.229 -484.762 200.357 523.113 236.148 -264.111 PRESSAVG: 39243500 22.9329 7.34047 17.7796 7.34047 9.20472 2.65019 17.7796 2.65019 -18.734 GPRESSAVG: 39243500 23.3299 7.15166 18.4887 7.95687 8.55933 3.58977 19.0606 1.91504 -20.4374 TIMING: 39243500 CPU: 5348.85, 0.00970973/step Wall: 5348.85, 0.00970973/step, 29.0119 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39243500 1894.9253 10393.4342 6889.3192 87.1979 -81066.7942 562.6995 0.0000 0.0000 24423.6112 -36815.6069 310.3784 -61239.2180 -36620.8525 310.8333 -282.7281 -264.7579 352738.3584 4.4679 3.8173 PRESSURE: 39244000 30.5794 43.4103 96.8437 43.4103 -142.545 -136.144 96.8437 -136.144 43.8431 GPRESSURE: 39244000 -108.383 -111.71 166.806 253.62 -53.2083 -115.898 3.23672 -157.427 125.006 PRESSAVG: 39244000 37.277 51.2877 1.55726 51.2877 -50.2576 -42.2437 1.55726 -42.2437 14.5164 GPRESSAVG: 39244000 37.6732 49.3859 -0.010144 50.6928 -51.0513 -41.3095 3.48024 -39.6781 12.5193 TIMING: 39244000 CPU: 5353.69, 0.00968185/step Wall: 5353.69, 0.00968185/step, 28.9272 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39244000 1920.6250 10508.4946 6891.3424 100.5036 -81628.6098 754.6159 0.0000 0.0000 24458.8679 -36994.1605 310.8265 -61453.0284 -36830.3175 310.1437 -22.7076 -12.1953 351019.9732 0.5119 -0.2863 LDB: ============= START OF LOAD BALANCING ============== 5356.85 LDB: ============== END OF LOAD BALANCING =============== 5356.85 LDB: =============== DONE WITH MIGRATION ================ 5356.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5357.24 LDB: Largest compute 78 load 0.044164 is 13.4% of average load 0.329492 LDB: Average compute 0.012437 is 3.8% of average load 0.329492 LDB: TIME 5357.25 LOAD: AVG 0.329492 MAX 0.360214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5357.25 LOAD: AVG 0.329492 MAX 0.360214 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5357.25 LOAD: AVG 0.329492 MAX 0.349047 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5357.25 LDB: =============== DONE WITH MIGRATION ================ 5357.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39244500 -1192.73 -236.473 -442.964 -236.473 -479.697 133.345 -442.964 133.345 -220.104 GPRESSURE: 39244500 -1110.94 -62.5465 -527.145 -248.796 -423.237 93.266 -294.691 1.93117 -270.749 PRESSAVG: 39244500 52.2178 27.5566 31.6781 27.5566 -16.0429 -44.4096 31.6781 -44.4096 21.6051 GPRESSAVG: 39244500 52.3405 29.3068 32.2107 25.799 -16.3997 -45.489 31.8513 -42.4309 23.9224 TIMING: 39244500 CPU: 5358.57, 0.00975526/step Wall: 5358.57, 0.00975526/step, 29.1452 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39244500 1961.0578 10412.7538 6883.2166 89.8695 -81050.6193 375.9024 0.0000 0.0000 24470.0568 -36857.7622 310.9687 -61327.8190 -36679.3288 311.3315 -630.8445 -601.6437 351705.9131 19.2600 19.9544 PRESSURE: 39245000 -331.679 -63.2101 43.8933 -63.2101 -17.5754 319.402 43.8933 319.402 150.002 GPRESSURE: 39245000 -269.136 -10.644 30.1603 -97.1277 208.875 241.589 180.443 352.348 1.853 PRESSAVG: 39245000 21.0612 -37.5878 38.1704 -37.5878 -29.1603 22.3673 38.1704 22.3673 -3.11476 GPRESSAVG: 39245000 20.9572 -35.7684 38.621 -37.6634 -28.7802 21.5412 36.4132 18.0618 -2.92788 TIMING: 39245000 CPU: 5363.47, 0.00979161/step Wall: 5363.47, 0.00979161/step, 29.2524 hours remaining, 3800.250000 MB of memory 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 1926.8697 10516.2371 6900.8555 87.7110 -81269.8870 561.2785 0.0000 0.0000 24502.9715 -36773.9637 311.3869 -61276.9352 -36588.4742 310.9101 -66.4174 -19.4691 350943.5920 -3.7380 -3.5836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39245000 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: 39245500 546.741 -82.8317 239.658 -82.8317 -60.7301 42.5011 239.658 42.5011 84.9655 GPRESSURE: 39245500 546.336 -54.3316 257.864 -128.677 -37.8156 148.357 304.581 37.3972 79.3695 PRESSAVG: 39245500 41.8214 -53.4077 -12.0532 -53.4077 -50.504 -24.9842 -12.0532 -24.9842 25.963 GPRESSAVG: 39245500 44.1826 -55.875 -13.4909 -52.0797 -53.1041 -24.5284 -11.4555 -26.5384 24.8366 TIMING: 39245500 CPU: 5368.37, 0.0098021/step Wall: 5368.37, 0.0098021/step, 29.2824 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39245500 1843.4119 10485.1191 6860.2185 90.3966 -81448.3064 738.2116 0.0000 0.0000 24517.0873 -36913.8614 311.5663 -61430.9487 -36721.4197 311.5187 190.3255 195.9631 350926.4097 5.7601 5.3050 LDB: ============= START OF LOAD BALANCING ============== 5372.51 LDB: ============== END OF LOAD BALANCING =============== 5372.51 LDB: =============== DONE WITH MIGRATION ================ 5372.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5372.91 LDB: Largest compute 2466 load 0.043102 is 13.1% of average load 0.329126 LDB: Average compute 0.012453 is 3.8% of average load 0.329126 LDB: TIME 5372.91 LOAD: AVG 0.329126 MAX 0.356191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5372.91 LOAD: AVG 0.329126 MAX 0.356191 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5372.91 LOAD: AVG 0.329126 MAX 0.348565 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5372.92 LDB: =============== DONE WITH MIGRATION ================ 5372.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39246000 532.228 186.913 -130.612 186.913 -109.829 257.49 -130.612 257.49 56.1822 GPRESSURE: 39246000 481.27 179.435 -225.573 370.298 -97.9394 139.464 -68.241 278.757 137.191 PRESSAVG: 39246000 42.2827 -52.3744 26.7144 -52.3744 -3.32175 -24.5139 26.7144 -24.5139 27.3498 GPRESSAVG: 39246000 43.0465 -49.7045 27.0575 -53.3043 -3.64208 -25.0743 27.1183 -23.5561 25.9834 TIMING: 39246000 CPU: 5373.28, 0.00982985/step Wall: 5373.28, 0.00982985/step, 29.3639 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39246000 1862.8169 10507.9167 6881.6870 89.8034 -81371.1699 576.3373 0.0000 0.0000 24228.2677 -37224.3410 307.8960 -61452.6087 -37055.4142 310.0694 159.5271 173.5073 349547.9408 22.1036 21.7960 PRESSURE: 39246500 -374.393 -231.978 -369.854 -231.978 52.8884 45.2825 -369.854 45.2825 240.251 GPRESSURE: 39246500 -352.321 -218.867 -368.245 -394.989 98.8172 212.738 -93.1856 326.63 228.113 PRESSAVG: 39246500 59.2648 16.2353 56.4918 16.2353 -35.7459 -46.3632 56.4918 -46.3632 -12.3258 GPRESSAVG: 39246500 61.4987 16.5896 57.7793 17.8202 -35.7178 -47.8823 54.1267 -46.981 -13.9903 TIMING: 39246500 CPU: 5378.14, 0.0097164/step Wall: 5378.14, 0.0097164/step, 29.0237 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39246500 1829.9934 10462.2859 6897.4154 89.3494 -81343.9256 531.0983 0.0000 0.0000 24347.3250 -37186.4583 309.4090 -61533.7833 -37010.1192 309.3341 -27.0847 -8.4636 351461.3262 3.7310 3.9302 PRESSURE: 39247000 158.662 175.481 -17.8166 175.481 -107.775 240.237 -17.8166 240.237 387.462 GPRESSURE: 39247000 253.565 77.7976 57.1198 249.54 -163.507 60.0633 -2.33934 88.3546 372.961 PRESSAVG: 39247000 -40.8355 30.8432 19.5883 30.8432 -8.61473 -31.0628 19.5883 -31.0628 -17.6662 GPRESSAVG: 39247000 -39.8 32.7884 19.5047 29.5965 -8.79184 -30.9935 19.8663 -30.2166 -18.0371 TIMING: 39247000 CPU: 5383.06, 0.00982964/step Wall: 5383.06, 0.00982964/step, 29.3606 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39247000 1955.7880 10454.9165 6944.5078 94.0892 -81780.9650 835.9591 0.0000 0.0000 24456.9911 -37038.7133 310.8026 -61495.7044 -36858.0439 309.6281 146.1160 154.3397 349652.1372 -22.3721 -22.2096 LDB: ============= START OF LOAD BALANCING ============== 5388.17 LDB: ============== END OF LOAD BALANCING =============== 5388.17 LDB: =============== DONE WITH MIGRATION ================ 5388.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5388.56 LDB: Largest compute 2465 load 0.042238 is 12.8% of average load 0.330183 LDB: Average compute 0.012509 is 3.8% of average load 0.330183 LDB: TIME 5388.56 LOAD: AVG 0.330183 MAX 0.363649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5388.56 LOAD: AVG 0.330183 MAX 0.363649 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5388.56 LOAD: AVG 0.330183 MAX 0.349629 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5388.57 LDB: =============== DONE WITH MIGRATION ================ 5388.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39247500 -168.292 114.897 -90.0359 114.897 -274.924 127.996 -90.0359 127.996 119.15 GPRESSURE: 39247500 -77.4558 230.022 121.594 111.045 -410.242 221.621 -172.299 72.9426 165.986 PRESSAVG: 39247500 -64.9686 -17.0391 70.2077 -17.0391 52.6981 -6.5839 70.2077 -6.5839 10.5968 GPRESSAVG: 39247500 -64.5899 -16.9829 69.135 -16.3294 53.8359 -5.38968 69.5973 -5.48183 10.3092 TIMING: 39247500 CPU: 5387.93, 0.00975699/step Wall: 5387.93, 0.00975699/step, 29.1422 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39247500 1978.2226 10575.3073 6903.3204 92.1469 -81354.6319 662.8694 0.0000 0.0000 24290.6755 -36852.0898 308.6891 -61142.7654 -36669.2069 311.1774 -108.0221 -107.2372 350615.9900 -0.5579 -0.1483 PRESSURE: 39248000 -294.218 22.4404 -116.058 22.4404 260.653 190.155 -116.058 190.155 334.431 GPRESSURE: 39248000 -101.081 -82.8395 -224.332 98.0704 183.475 172.077 -293.493 255.467 325.225 PRESSAVG: 39248000 41.2193 48.968 15.1112 48.968 -67.4007 36.5994 15.1112 36.5994 -24.4457 GPRESSAVG: 39248000 42.1029 49.9304 13.5733 50.5133 -68.1861 37.5379 15.3275 35.249 -24.7106 TIMING: 39248000 CPU: 5392.78, 0.00969066/step Wall: 5392.78, 0.00969066/step, 28.9428 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39248000 1888.7146 10452.1036 6861.4474 105.4545 -81362.5574 538.0519 0.0000 0.0000 24252.6029 -37264.1824 308.2052 -61516.7853 -37083.0130 310.6999 100.2884 135.8730 350164.1698 -16.8757 -16.9313 PRESSURE: 39248500 -372.959 -160.06 163.416 -160.06 -71.3338 -295.991 163.416 -295.991 -163.833 GPRESSURE: 39248500 -363.48 -175.3 30.0997 -21.808 -69.8865 -173.564 165.202 -345.545 -121.419 PRESSAVG: 39248500 8.48884 -13.6623 4.87067 -13.6623 -24.4144 41.7242 4.87067 41.7242 28.7415 GPRESSAVG: 39248500 6.38183 -14.668 4.63326 -15.4565 -25.3319 41.7836 5.29077 41.1701 29.292 TIMING: 39248500 CPU: 5397.62, 0.00967684/step Wall: 5397.62, 0.00967684/step, 28.9002 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39248500 1968.6229 10568.6716 6891.2753 97.1628 -81679.7712 770.3551 0.0000 0.0000 24491.6237 -36892.0599 311.2427 -61383.6836 -36711.6807 310.3980 -202.7087 -184.9283 349957.1013 4.2720 3.4473 LDB: ============= START OF LOAD BALANCING ============== 5403.71 LDB: ============== END OF LOAD BALANCING =============== 5403.71 LDB: =============== DONE WITH MIGRATION ================ 5403.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5404.11 LDB: Largest compute 78 load 0.045242 is 13.8% of average load 0.328647 LDB: Average compute 0.012436 is 3.8% of average load 0.328647 LDB: TIME 5404.11 LOAD: AVG 0.328647 MAX 0.360542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5404.11 LOAD: AVG 0.328647 MAX 0.360542 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5404.12 LOAD: AVG 0.328647 MAX 0.347949 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5404.12 LDB: =============== DONE WITH MIGRATION ================ 5404.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39249000 299.661 44.6707 96.0603 44.6707 101.637 139.834 96.0603 139.834 762.862 GPRESSURE: 39249000 294.174 -93.0234 -65.2804 -49.8214 259.543 22.1442 141.571 166.316 643.124 PRESSAVG: 39249000 -4.812 7.68111 39.5461 7.68111 7.31936 -46.9652 39.5461 -46.9652 8.55218 GPRESSAVG: 39249000 -2.79416 7.70323 40.0405 6.63079 6.15369 -47.1725 40.837 -44.6548 6.42877 TIMING: 39249000 CPU: 5402.52, 0.00980225/step Wall: 5402.52, 0.00980225/step, 29.2733 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39249000 1859.2005 10365.3077 6875.7666 87.0992 -81703.8459 757.3084 0.0000 0.0000 24395.2008 -37363.9626 310.0174 -61759.1635 -37191.8957 310.2737 388.0532 398.9469 348778.6853 3.6865 3.2628 PRESSURE: 39249500 -237.736 163.324 -287.418 163.324 -275.386 -223.069 -287.418 -223.069 161.281 GPRESSURE: 39249500 -175.756 264.002 -287.598 301.02 -321.042 -112.667 -241.271 -193.828 151.01 PRESSAVG: 39249500 47.5861 31.396 0.939347 31.396 -11.2472 -28.8036 0.939347 -28.8036 6.29982 GPRESSAVG: 39249500 48.1091 32.3142 -0.306397 31.5778 -12.7695 -28.7165 0.419072 -27.6549 6.79576 TIMING: 39249500 CPU: 5407.42, 0.00979378/step Wall: 5407.42, 0.00979378/step, 29.2467 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39249500 1958.9918 10383.1834 6802.5418 94.6732 -81350.3448 454.8176 0.0000 0.0000 24303.0562 -37353.0808 308.8464 -61656.1370 -37176.7293 308.8348 -117.2805 -115.2627 350492.9515 14.2129 14.0451 PRESSURE: 39250000 659.418 -278.224 -67.8543 -278.224 128.418 234.676 -67.8543 234.676 -461.815 GPRESSURE: 39250000 555.407 -209.397 5.16731 -346.892 178.389 174.853 -143.443 376.886 -377.883 PRESSAVG: 39250000 7.97767 42.4534 -11.4422 42.4534 70.8964 -45.5106 -11.4422 -45.5106 -9.28637 GPRESSAVG: 39250000 5.78551 42.458 -11.5629 41.9422 72.0578 -47.5285 -13.026 -44.5149 -7.72678 TIMING: 39250000 CPU: 5412.31, 0.00978801/step Wall: 5412.31, 0.00978801/step, 29.2281 hours remaining, 3800.250000 MB of memory 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 1936.6629 10298.8374 6872.7063 78.1227 -81433.8315 620.0842 0.0000 0.0000 24407.9528 -37219.4651 310.1794 -61627.4179 -37033.9692 309.4655 108.6737 118.6377 350943.9027 23.1959 23.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39250000 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: 39250500 -50.1658 -320.629 98.2553 -320.629 -1002.83 18.2765 98.2553 18.2765 192.143 GPRESSURE: 39250500 1.63275 -312.974 21.9713 -236.195 -900.841 4.80421 64.3874 -93.7809 114.684 PRESSAVG: 39250500 -6.25769 -31.108 -12.765 -31.108 40.034 24.3799 -12.765 24.3799 -0.66729 GPRESSAVG: 39250500 -6.35931 -30.3585 -12.7812 -31.952 40.2266 26.9397 -10.4257 21.3098 -1.56117 TIMING: 39250500 CPU: 5417.19, 0.00976595/step Wall: 5417.19, 0.00976595/step, 29.1609 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39250500 1894.0296 10283.5880 6825.3292 94.7855 -81712.6730 840.1700 0.0000 0.0000 24251.6985 -37523.0722 308.1937 -61774.7707 -37343.5769 308.3853 -286.9520 -261.5081 350725.4299 11.0363 10.7687 LDB: ============= START OF LOAD BALANCING ============== 5419.39 LDB: ============== END OF LOAD BALANCING =============== 5419.39 LDB: =============== DONE WITH MIGRATION ================ 5419.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5419.77 LDB: Largest compute 2465 load 0.045059 is 13.7% of average load 0.329509 LDB: Average compute 0.012405 is 3.8% of average load 0.329509 LDB: TIME 5419.78 LOAD: AVG 0.329509 MAX 0.362704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5419.78 LOAD: AVG 0.329509 MAX 0.362704 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5419.78 LOAD: AVG 0.329509 MAX 0.348836 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5419.79 LDB: =============== DONE WITH MIGRATION ================ 5419.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39251000 188.531 33.9387 -175.72 33.9387 -139.699 -160.208 -175.72 -160.208 -347.562 GPRESSURE: 39251000 90.4188 70.7628 -29.538 44.6828 -121.774 -222.946 -169.828 -164.118 -236.595 PRESSAVG: 39251000 41.2455 1.99081 -14.5174 1.99081 -62.488 34.4195 -14.5174 34.4195 -11.8592 GPRESSAVG: 39251000 42.5208 2.80725 -15.437 3.7973 -61.9024 34.4612 -13.6998 35.8149 -9.80836 TIMING: 39251000 CPU: 5422.07, 0.00974391/step Wall: 5422.07, 0.00974391/step, 29.0937 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39251000 1927.6702 10388.6261 6897.1800 88.6001 -81492.5453 696.3273 0.0000 0.0000 24304.9610 -37189.1808 308.8706 -61494.1417 -37013.0763 309.3566 -99.5766 -89.3169 351690.3659 -11.0339 -9.7300 PRESSURE: 39251500 -267.089 153.969 -108.365 153.969 -304.729 37.3629 -108.365 37.3629 23.8912 GPRESSURE: 39251500 -282.712 457.076 -24.4203 21.1485 -309.441 46.2109 -323.025 -75.8537 59.3968 PRESSAVG: 39251500 -14.7488 -13.9449 15.7444 -13.9449 19.7751 6.85757 15.7444 6.85757 4.28119 GPRESSAVG: 39251500 -15.2607 -13.9121 17.7237 -13.6779 19.5827 7.90479 15.1761 7.11143 4.95477 TIMING: 39251500 CPU: 5426.92, 0.00970156/step Wall: 5426.92, 0.00970155/step, 28.9659 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39251500 1875.0706 10361.7504 6878.9034 91.9556 -81464.0067 578.7724 0.0000 0.0000 24295.3533 -37382.2011 308.7485 -61677.5544 -37202.5068 308.2248 -182.6422 -177.5854 352358.0000 3.1025 3.0923 PRESSURE: 39252000 -15.8764 235.578 211.148 235.578 -154.649 46.0318 211.148 46.0318 148.264 GPRESSURE: 39252000 106.345 177.551 144.785 257.083 -198.767 18.4845 332.711 75.1684 128.784 PRESSAVG: 39252000 -24.8126 -4.75973 16.5718 -4.75973 33.2448 54.8159 16.5718 54.8159 18.8074 GPRESSAVG: 39252000 -23.6114 -7.71926 19.4652 -6.00158 31.0081 52.9435 19.4253 54.1998 19.2145 TIMING: 39252000 CPU: 5431.75, 0.00967661/step Wall: 5431.75, 0.00967662/step, 28.8901 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39252000 1898.8519 10491.0681 6895.1147 92.8486 -81555.9524 650.7835 0.0000 0.0000 24393.9719 -37133.3136 310.0018 -61527.2855 -36952.6988 309.3347 -7.4203 12.1207 350410.7152 9.0799 8.8704 LDB: ============= START OF LOAD BALANCING ============== 5434.92 LDB: ============== END OF LOAD BALANCING =============== 5434.93 LDB: =============== DONE WITH MIGRATION ================ 5434.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5435.31 LDB: Largest compute 2465 load 0.047147 is 14.3% of average load 0.328727 LDB: Average compute 0.012429 is 3.8% of average load 0.328727 LDB: TIME 5435.32 LOAD: AVG 0.328727 MAX 0.364662 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5435.32 LOAD: AVG 0.328727 MAX 0.364662 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5435.32 LOAD: AVG 0.328727 MAX 0.348271 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5435.33 LDB: =============== DONE WITH MIGRATION ================ 5435.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 39252500 434.912 -210.916 25.9147 -210.916 659.119 -194.749 25.9147 -194.749 836.627 GPRESSURE: 39252500 570.457 -222.497 65.3691 -200.524 628.469 -156.757 -132.013 -326.197 802.032 PRESSAVG: 39252500 8.01908 -6.31785 -61.7377 -6.31785 -50.6712 -50.8391 -61.7377 -50.8391 6.3378 GPRESSAVG: 39252500 6.76484 -5.45527 -61.9309 -5.96981 -49.5163 -52.3705 -63.489 -48.5952 5.88086 TIMING: 39252500 CPU: 5436.63, 0.00975048/step Wall: 5436.63, 0.00975048/step, 29.1093 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39252500 1923.2341 10415.4915 6909.4750 85.7555 -81804.9265 948.3530 0.0000 0.0000 24320.8022 -37201.8151 309.0719 -61522.6173 -37025.2298 308.7539 643.5529 666.9863 349737.7454 -12.1048 -12.2902 PRESSURE: 39253000 -419.758 4.08717 -118.832 4.08717 -172.377 399.387 -118.832 399.387 -362.481 GPRESSURE: 39253000 -489.886 -68.272 -28.2462 -33.959 -129.801 309.924 -0.396255 210.789 -268.37 PRESSAVG: 39253000 64.0549 -13.2862 -0.0692515 -13.2862 -1.15502 -36.3485 -0.0692514 -36.3485 31.8861 GPRESSAVG: 39253000 63.0565 -13.7635 -1.88353 -13.3691 -3.09969 -34.5156 1.20042 -39.3562 34.073 TIMING: 39253000 CPU: 5441.53, 0.00981012/step Wall: 5441.53, 0.00981012/step, 29.2859 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39253000 1909.1057 10482.3626 6864.8271 81.5012 -81369.5602 582.6435 0.0000 0.0000 24463.5307 -36985.5894 310.8857 -61449.1201 -36798.5542 310.1758 -318.2051 -296.0189 351821.9768 31.5953 31.3432 PRESSURE: 39253500 -244.544 95.7169 144.459 95.7169 -352.399 -230.531 144.459 -230.531 86.2696 GPRESSURE: 39253500 -241.796 291.939 289.277 164.697 -274.972 -187.47 16.3519 -83.135 95.6494 PRESSAVG: 39253500 21.3903 -1.84428 67.5704 -1.84428 14.4245 -43.2834 67.5704 -43.2834 -21.1951 GPRESSAVG: 39253500 19.5826 -0.917398 66.3756 -1.10729 15.6644 -43.3149 65.7381 -43.0131 -20.6929 TIMING: 39253500 CPU: 5446.47, 0.00986215/step Wall: 5446.47, 0.00986215/step, 29.4399 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39253500 1867.5117 10525.8196 6927.7244 98.4706 -81390.7653 512.7021 0.0000 0.0000 24240.3188 -37218.2180 308.0491 -61458.5369 -37045.6941 311.0963 -170.2244 -140.3728 351277.7407 4.8732 4.8514 LDB: ============= START OF LOAD BALANCING ============== 5450.61 LDB: ============== END OF LOAD BALANCING =============== 5450.61 LDB: =============== DONE WITH MIGRATION ================ 5450.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5451 LDB: Largest compute 78 load 0.043294 is 13.1% of average load 0.330664 LDB: Average compute 0.012420 is 3.8% of average load 0.330664 LDB: TIME 5451.01 LOAD: AVG 0.330664 MAX 0.35586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5451.01 LOAD: AVG 0.330664 MAX 0.35586 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5451.01 LOAD: AVG 0.330664 MAX 0.3499 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5451.01 LDB: =============== DONE WITH MIGRATION ================ 5451.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39254000 119.316 116.763 -273.545 116.763 -206.893 -245.804 -273.545 -245.804 169.029 GPRESSURE: 39254000 -6.28314 383.916 -196.483 81.7786 -100.969 -248.765 -153.803 -166.56 208.872 PRESSAVG: 39254000 2.83916 1.74375 9.61282 1.74375 -45.0554 -29.462 9.61282 -29.462 18.842 GPRESSAVG: 39254000 2.53684 2.10335 10.5174 2.90357 -45.0687 -29.7788 9.69123 -29.4928 19.3217 TIMING: 39254000 CPU: 5451.37, 0.00980889/step Wall: 5451.37, 0.00980889/step, 29.2795 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39254000 1903.1914 10342.9335 6901.6066 80.8144 -81605.6539 793.0819 0.0000 0.0000 24514.6546 -37069.3714 311.5354 -61584.0261 -36894.4462 309.2944 27.1506 33.8734 350718.4436 -7.7914 -7.7367 PRESSURE: 39254500 -205.806 137.875 128.473 137.875 6.68885 56.806 128.473 56.806 -167.823 GPRESSURE: 39254500 -266.279 158.912 160.327 170.161 42.8182 33.9305 141.262 202.711 -179.404 PRESSAVG: 39254500 11.5026 -6.79357 9.78304 -6.79357 -47.3414 -47.1241 9.78304 -47.1241 27.1023 GPRESSAVG: 39254500 9.74729 -5.28356 9.26406 -6.57799 -46.186 -45.1787 8.82961 -48.0196 26.3377 TIMING: 39254500 CPU: 5456.26, 0.00978241/step Wall: 5456.26, 0.00978241/step, 29.1991 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39254500 1915.6492 10451.9425 6901.0490 93.5750 -81303.0885 622.7622 0.0000 0.0000 24257.9026 -37060.2080 308.2726 -61318.1106 -36880.3908 310.5716 -122.3132 -134.2885 350526.7619 -2.9122 -3.3670 PRESSURE: 39255000 -80.2953 260.508 177.778 260.508 -422.606 79.6741 177.778 79.6741 212.907 GPRESSURE: 39255000 -147.692 54.1736 203.33 130.408 -286.244 0.124283 67.7519 99.654 191.32 PRESSAVG: 39255000 31.9735 8.09298 -22.0437 8.09298 8.41967 7.34453 -22.0437 7.34453 -1.29799 GPRESSAVG: 39255000 32.2036 7.24046 -23.0276 7.43176 6.37594 7.78733 -22.1786 7.3231 -2.38919 TIMING: 39255000 CPU: 5461.13, 0.00973257/step Wall: 5461.13, 0.00973257/step, 29.049 hours remaining, 3800.250000 MB of memory 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 1880.0888 10302.2627 6935.9192 92.9075 -81776.0780 842.6621 0.0000 0.0000 24442.1059 -37280.1317 310.6135 -61722.2376 -37101.2979 310.0660 -96.6650 -80.8722 351412.7310 13.0317 12.0634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39255000 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 LDB: ============= START OF LOAD BALANCING ============== 5466.27 LDB: ============== END OF LOAD BALANCING =============== 5466.27 LDB: =============== DONE WITH MIGRATION ================ 5466.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5466.67 LDB: Largest compute 2678 load 0.041065 is 12.5% of average load 0.329457 LDB: Average compute 0.012449 is 3.8% of average load 0.329457 LDB: TIME 5466.67 LOAD: AVG 0.329457 MAX 0.355007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5466.68 LOAD: AVG 0.329457 MAX 0.355007 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5466.68 LOAD: AVG 0.329457 MAX 0.348796 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5466.68 LDB: =============== DONE WITH MIGRATION ================ 5466.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39255500 -592.734 311.696 -5.06398 311.696 -348.577 91.8506 -5.06398 91.8506 -618.581 GPRESSURE: 39255500 -436.93 181.346 -13.731 309.299 -392.986 71.0143 -51.1349 124.4 -628.773 PRESSAVG: 39255500 20.2724 1.1232 -78.194 1.1232 -13.9875 38.2402 -78.194 38.2402 4.83259 GPRESSAVG: 39255500 22.4631 1.28122 -78.4662 3.21901 -17.2675 39.1675 -77.467 37.783 3.563 TIMING: 39255500 CPU: 5466.06, 0.00986813/step Wall: 5466.06, 0.00986813/step, 29.4523 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39255500 1975.6348 10438.5788 6830.2824 81.9940 -81354.0273 525.1732 0.0000 0.0000 24177.8902 -37324.4739 307.2558 -61502.3641 -37154.7523 309.3199 -519.9641 -486.2298 350547.9140 3.7058 2.9196 PRESSURE: 39256000 51.6112 -462.741 -205.038 -462.741 171.85 385.641 -205.038 385.641 -460.862 GPRESSURE: 39256000 85.4457 -449.625 -245.208 -251.471 201.735 466.887 -110.861 464.4 -485.941 PRESSAVG: 39256000 -36.6523 -24.4927 12.0849 -24.4927 1.52436 -37.5398 12.0849 -37.5398 9.35793 GPRESSAVG: 39256000 -39.3989 -24.6942 12.2213 -24.2624 3.61802 -38.4855 12.8754 -38.5807 8.73819 TIMING: 39256000 CPU: 5470.96, 0.00979963/step Wall: 5470.96, 0.00979963/step, 29.2465 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39256000 1963.8231 10434.5414 6864.9715 81.2430 -81665.1981 630.5135 0.0000 0.0000 24522.6677 -37167.4380 311.6373 -61690.1057 -36989.5617 309.9740 -79.1335 -66.2535 349646.5117 -8.5900 -9.0142 PRESSURE: 39256500 -440.329 164.458 -57.177 164.458 -407.009 205.658 -57.177 205.658 -417.763 GPRESSURE: 39256500 -470.948 383.468 -122.532 246.656 -408.883 -23.4603 -139.595 158.165 -397.598 PRESSAVG: 39256500 -23.0151 -0.62938 -10.5162 -0.62938 -7.70989 19.5707 -10.5162 19.5707 13.4326 GPRESSAVG: 39256500 -21.7707 -0.252598 -13.2054 -0.312018 -8.40841 20.5107 -10.1658 19.4142 12.8742 TIMING: 39256500 CPU: 5475.83, 0.00974176/step Wall: 5475.83, 0.00974176/step, 29.0724 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39256500 1873.2960 10473.6492 6875.7479 85.1287 -81307.2864 604.6238 0.0000 0.0000 24334.7142 -37060.1267 309.2487 -61394.8408 -36885.2529 310.0725 -421.7003 -425.8095 352004.9264 -5.7641 -5.7683 LDB: ============= START OF LOAD BALANCING ============== 5481.92 LDB: ============== END OF LOAD BALANCING =============== 5481.92 LDB: =============== DONE WITH MIGRATION ================ 5481.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5482.3 LDB: Largest compute 2466 load 0.042500 is 12.9% of average load 0.328183 LDB: Average compute 0.012429 is 3.8% of average load 0.328183 LDB: TIME 5482.31 LOAD: AVG 0.328183 MAX 0.355771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5482.31 LOAD: AVG 0.328183 MAX 0.355771 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5482.31 LOAD: AVG 0.328183 MAX 0.34702 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5482.31 LDB: =============== DONE WITH MIGRATION ================ 5482.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39257000 105.701 -160.828 369.776 -160.828 42.4452 64.5721 369.776 64.5721 113.522 GPRESSURE: 39257000 72.9401 -9.78745 280.19 -241.093 232.44 26.83 101.464 183.207 13.0532 PRESSAVG: 39257000 25.0509 -12.0184 3.66913 -12.0184 -15.2301 -17.7308 3.66913 -17.7308 -12.4183 GPRESSAVG: 39257000 25.387 -13.3699 3.78575 -11.96 -16.8263 -20.4701 1.31986 -17.3183 -11.7999 TIMING: 39257000 CPU: 5480.71, 0.00975105/step Wall: 5480.71, 0.00975105/step, 29.0988 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39257000 1865.6014 10500.0826 6939.1904 94.0950 -81637.7000 802.9336 0.0000 0.0000 24308.7247 -37127.0723 308.9184 -61435.7970 -36946.2645 310.0213 87.2227 106.1445 352017.1661 -0.8658 -1.0797 PRESSURE: 39257500 523.664 81.0804 -145.922 81.0804 -154.349 53.1389 -145.922 53.1389 -71.2076 GPRESSURE: 39257500 527.404 157.265 -39.0736 -9.4457 -126.724 49.9984 -164.843 33.4897 -37.8285 PRESSAVG: 39257500 30.05 28.8188 -34.4499 28.8188 -47.9008 -38.0921 -34.4499 -38.0921 -5.19087 GPRESSAVG: 39257500 32.1733 29.5273 -34.7668 26.1911 -46.5341 -37.3695 -32.4204 -38.7749 -4.8529 TIMING: 39257500 CPU: 5485.57, 0.00972985/step Wall: 5485.57, 0.00972985/step, 29.0341 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39257500 1882.2412 10642.9630 6894.4431 81.1211 -81824.5210 671.4508 0.0000 0.0000 24517.2330 -37135.0688 311.5682 -61652.3018 -36955.2915 310.1889 99.3691 120.9505 350466.7255 -7.6805 -6.4046 PRESSURE: 39258000 47.0834 165.795 25.8012 165.795 -197.105 220.799 25.8012 220.799 -134.217 GPRESSURE: 39258000 34.3746 16.713 126.623 186.088 -126.814 404.679 30.4086 141.242 -120.517 PRESSAVG: 39258000 17.2207 20.8213 -20.2607 20.8213 -32.0537 -6.84717 -20.2607 -6.84717 -19.263 GPRESSAVG: 39258000 17.0818 20.8646 -19.9749 22.2288 -29.3405 -6.54004 -21.5052 -6.17075 -18.1732 TIMING: 39258000 CPU: 5490.41, 0.00966498/step Wall: 5490.41, 0.00966498/step, 28.8392 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39258000 1920.5437 10383.1045 6896.7947 88.9719 -81972.0290 944.6726 0.0000 0.0000 24503.2670 -37234.6745 311.3907 -61737.9415 -37046.9881 310.0143 -94.7463 -70.9853 350769.4711 -11.3653 -10.1440 PRESSURE: 39258500 -561.815 -47.1537 -380.012 -47.1537 -424.458 -83.7483 -380.012 -83.7483 -823.859 GPRESSURE: 39258500 -516.776 217.353 -369.264 -113.732 -441.35 -47.9013 -149.628 107.453 -780.873 PRESSAVG: 39258500 15.5272 1.25837 -28.362 1.25837 -16.3949 -55.7739 -28.362 -55.7739 9.26633 GPRESSAVG: 39258500 16.2439 2.06173 -29.8011 2.41067 -14.7447 -57.6471 -28.8082 -55.8989 8.25265 TIMING: 39258500 CPU: 5495.29, 0.00976727/step Wall: 5495.29, 0.00976727/step, 29.1431 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39258500 1936.8367 10482.2023 6933.9561 97.0922 -81582.1893 516.2087 0.0000 0.0000 24529.2461 -37086.6470 311.7209 -61615.8931 -36918.6946 309.9079 -603.3774 -579.6665 350324.0851 2.7995 3.2506 LDB: ============= START OF LOAD BALANCING ============== 5497.48 LDB: ============== END OF LOAD BALANCING =============== 5497.48 LDB: =============== DONE WITH MIGRATION ================ 5497.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5497.87 LDB: Largest compute 2466 load 0.044031 is 13.3% of average load 0.330035 LDB: Average compute 0.012469 is 3.8% of average load 0.330035 LDB: TIME 5497.87 LOAD: AVG 0.330035 MAX 0.352793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5497.87 LOAD: AVG 0.330035 MAX 0.352793 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5497.87 LOAD: AVG 0.330035 MAX 0.349324 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5497.88 LDB: =============== DONE WITH MIGRATION ================ 5497.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 39259000 -741.31 158.203 292.481 158.203 353.629 -389.865 292.481 -389.865 393.845 GPRESSURE: 39259000 -674.216 155.986 178.424 97.9962 323.742 -222.28 392.016 -123.734 355.97 PRESSAVG: 39259000 -61.9479 -19.3008 -19.3758 -19.3008 8.57533 -17.6941 -19.3758 -17.6941 11.8662 GPRESSAVG: 39259000 -60.5857 -18.7262 -19.0018 -20.0498 8.69 -15.7599 -21.2802 -19.3461 9.23595 TIMING: 39259000 CPU: 5500.14, 0.00970315/step Wall: 5500.14, 0.00970315/step, 28.9504 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39259000 1886.9406 10323.1457 6886.3029 91.3248 -81467.1311 555.7272 0.0000 0.0000 24413.4849 -37310.2051 310.2497 -61723.6900 -37131.3225 310.2877 2.0547 1.8323 351126.5054 -13.8355 -14.2199 PRESSURE: 39259500 -175.598 145.809 -161.484 145.809 -16.1609 -39.1283 -161.484 -39.1283 317.208 GPRESSURE: 39259500 -105.576 140.76 -210.958 108.879 -3.90267 136.182 -119.544 -131.682 198.487 PRESSAVG: 39259500 13.8528 -24.258 -25.804 -24.258 18.2193 19.8826 -25.804 19.8826 -2.5334 GPRESSAVG: 39259500 14.2976 -24.0001 -28.1716 -23.9494 18.8166 19.3563 -23.2394 20.6422 -1.03328 TIMING: 39259500 CPU: 5505.01, 0.00974106/step Wall: 5505.01, 0.00974106/step, 29.0622 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39259500 1858.7637 10452.1043 6896.6762 79.9597 -81719.1330 697.8152 0.0000 0.0000 24487.5756 -37246.2382 311.1913 -61733.8139 -37061.7292 309.5172 41.8163 29.6695 348880.4162 9.8462 10.6937 PRESSURE: 39260000 23.9689 -148.993 -167.046 -148.993 -114.087 241.346 -167.046 241.346 434.198 GPRESSURE: 39260000 152.121 -119.536 -108.845 -97.901 -27.3504 352.098 -59.3513 58.766 357.854 PRESSAVG: 39260000 47.944 20.4577 12.437 20.4577 -21.0234 44.3028 12.437 44.3028 16.3869 GPRESSAVG: 39260000 46.9021 22.7834 9.50871 20.3514 -22.1401 44.8032 14.1997 44.2507 16.6303 TIMING: 39260000 CPU: 5509.88, 0.00974554/step Wall: 5509.88, 0.00974554/step, 29.0742 hours remaining, 3800.250000 MB of memory 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 1890.4000 10436.3635 6931.6972 89.7287 -81477.9011 675.4546 0.0000 0.0000 24346.6235 -37107.6336 309.4001 -61454.2571 -36937.7257 309.5528 114.6933 160.8749 350788.0074 14.4358 13.7974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39260000 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 LDB: ============= START OF LOAD BALANCING ============== 5513.05 LDB: ============== END OF LOAD BALANCING =============== 5513.05 LDB: =============== DONE WITH MIGRATION ================ 5513.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5513.44 LDB: Largest compute 78 load 0.045134 is 13.7% of average load 0.328579 LDB: Average compute 0.012445 is 3.8% of average load 0.328579 LDB: TIME 5513.44 LOAD: AVG 0.328579 MAX 0.352408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5513.45 LOAD: AVG 0.328579 MAX 0.352408 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5513.45 LOAD: AVG 0.328579 MAX 0.347997 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5513.45 LDB: =============== DONE WITH MIGRATION ================ 5513.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 39260500 -37.2929 45.7334 -332.27 45.7334 265.972 359.229 -332.27 359.229 -395.816 GPRESSURE: 39260500 -65.7832 86.6086 -295.668 198.795 308.444 298.457 -367.801 152.997 -394.567 PRESSAVG: 39260500 11.1988 4.36462 -47.6074 4.36462 -46.2842 -10.5186 -47.6074 -10.5186 -19.9206 GPRESSAVG: 39260500 9.99117 5.78797 -46.6532 3.50747 -47.0717 -11.3859 -47.8378 -6.99871 -18.0292 TIMING: 39260500 CPU: 5514.74, 0.00971154/step Wall: 5514.74, 0.00971154/step, 28.9714 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39260500 1933.3608 10570.7194 6942.2525 87.1705 -81231.3159 518.4277 0.0000 0.0000 24338.2136 -36841.1713 309.2932 -61179.3849 -36671.2375 310.7781 -55.7123 -50.6354 352081.6930 -18.3353 -18.3699 PRESSURE: 39261000 95.6942 287.045 -224.292 287.045 -561.83 -226.114 -224.292 -226.114 334.254 GPRESSURE: 39261000 15.2678 268.495 -211.262 106.135 -438.848 -346.051 -173.465 -108.969 362.306 PRESSAVG: 39261000 -42.3903 -30.7178 -26.6509 -30.7178 15.2504 -7.59065 -26.6509 -7.59065 36.4118 GPRESSAVG: 39261000 -42.1174 -32.3201 -27.2215 -28.9051 14.8167 -7.08987 -28.2401 -6.93801 35.2916 TIMING: 39261000 CPU: 5519.61, 0.0097452/step Wall: 5519.61, 0.0097452/step, 29.0705 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39261000 1918.9668 10268.5747 6919.1436 84.0285 -81130.4036 644.6323 0.0000 0.0000 24300.7503 -36994.3074 308.8171 -61295.0577 -36817.1785 310.4850 -43.9606 -20.4247 352321.3752 3.0906 2.6636 PRESSURE: 39261500 -587.929 240.355 27.5165 240.355 166.382 -160.011 27.5165 -160.011 -269.64 GPRESSURE: 39261500 -560.047 39.7438 84.017 101.867 163.019 26.4872 123.543 -93.4382 -199.841 PRESSAVG: 39261500 70.1344 33.7315 -82.4963 33.7315 -21.1168 -77.1074 -82.4963 -77.1074 -8.41264 GPRESSAVG: 39261500 70.6846 33.3828 -80.4091 34.7766 -21.1908 -76.5024 -82.4478 -76.8574 -8.64919 TIMING: 39261500 CPU: 5524.52, 0.00981208/step Wall: 5524.52, 0.00981208/step, 29.2686 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39261500 1856.8170 10311.1632 6890.2139 84.0437 -80934.0192 406.4383 0.0000 0.0000 24365.6579 -37019.6852 309.6420 -61385.3432 -36843.2461 310.8035 -230.3956 -198.9566 352241.9696 13.5350 13.6149 LDB: ============= START OF LOAD BALANCING ============== 5528.69 LDB: ============== END OF LOAD BALANCING =============== 5528.69 LDB: =============== DONE WITH MIGRATION ================ 5528.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5529.09 LDB: Largest compute 78 load 0.041431 is 12.5% of average load 0.330533 LDB: Average compute 0.012410 is 3.8% of average load 0.330533 LDB: TIME 5529.09 LOAD: AVG 0.330533 MAX 0.361829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5529.09 LOAD: AVG 0.330533 MAX 0.361829 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5529.09 LOAD: AVG 0.330533 MAX 0.349954 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5529.1 LDB: =============== DONE WITH MIGRATION ================ 5529.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39262000 98.3157 26.8936 -83.0889 26.8936 228.791 257.311 -83.0889 257.311 -127.44 GPRESSURE: 39262000 164.246 213.051 -197.843 45.9507 238.363 337.598 -161.26 143.5 -160.079 PRESSAVG: 39262000 -12.9299 -23.3219 -55.399 -23.3219 -10.696 -35.0621 -55.399 -35.0621 -12.8788 GPRESSAVG: 39262000 -12.9622 -22.4372 -56.081 -24.4958 -11.8451 -36.4725 -55.7647 -35.1257 -10.8886 TIMING: 39262000 CPU: 5529.45, 0.00985985/step Wall: 5529.45, 0.00985985/step, 29.4097 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39262000 1937.5182 10367.6497 6853.9072 92.5145 -81365.7620 736.3930 0.0000 0.0000 24663.0750 -36714.7043 313.4216 -61377.7794 -36533.6341 310.7585 66.5556 80.8436 351420.7382 -12.1683 -11.8986 PRESSURE: 39262500 51.8228 -356.468 39.0173 -356.468 409.204 216.581 39.0173 216.581 -20.226 GPRESSURE: 39262500 159.042 -327.754 -46.0036 -160.215 348.723 109.438 -70.9199 68.5626 21.8773 PRESSAVG: 39262500 -49.566 10.773 17.5485 10.773 40.7993 -15.4499 17.5485 -15.4499 2.30748 GPRESSAVG: 39262500 -49.9265 11.2875 18.01 11.7411 41.4873 -15.8181 16.2442 -14.3151 0.933934 TIMING: 39262500 CPU: 5534.34, 0.00978747/step Wall: 5534.34, 0.00978747/step, 29.1925 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39262500 1882.3452 10404.5041 6883.0906 103.6061 -81268.9625 560.8635 0.0000 0.0000 24491.7792 -36942.7738 311.2447 -61434.5530 -36752.5028 311.6202 146.9337 176.5474 349748.4775 -2.1531 -2.5018 PRESSURE: 39263000 84.3991 65.1352 -115.762 65.1352 554.964 -61.331 -115.762 -61.331 307.916 GPRESSURE: 39263000 97.8812 -7.68584 -61.8011 66.8351 586.445 71.4165 -178.429 -89.953 357.609 PRESSAVG: 39263000 -61.5659 32.1676 18.6279 32.1676 43.9729 -37.7416 18.6279 -37.7416 -2.05801 GPRESSAVG: 39263000 -60.2435 31.2306 19.067 30.6874 43.7062 -37.0487 17.2694 -39.2394 -1.60473 TIMING: 39263000 CPU: 5539.24, 0.00979172/step Wall: 5539.24, 0.00979172/step, 29.2038 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39263000 1853.0864 10494.6904 6908.3373 90.1685 -81359.4851 608.1627 0.0000 0.0000 24538.4180 -36866.6218 311.8374 -61405.0398 -36685.6690 310.8173 315.7599 347.3119 349567.0818 -6.5503 -6.0473 LDB: ============= START OF LOAD BALANCING ============== 5544.37 LDB: ============== END OF LOAD BALANCING =============== 5544.37 LDB: =============== DONE WITH MIGRATION ================ 5544.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5544.76 LDB: Largest compute 98 load 0.042912 is 13.0% of average load 0.329495 LDB: Average compute 0.012463 is 3.8% of average load 0.329495 LDB: TIME 5544.77 LOAD: AVG 0.329495 MAX 0.359759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5544.77 LOAD: AVG 0.329495 MAX 0.359759 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5544.77 LOAD: AVG 0.329495 MAX 0.34906 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5544.77 LDB: =============== DONE WITH MIGRATION ================ 5544.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 39263500 -114.031 117.985 22.9797 117.985 76.0879 216.304 22.9797 216.304 -55.5511 GPRESSURE: 39263500 -95.3648 104.74 -77.4966 198.829 112.963 294.031 -90.1767 67.9591 -93.8698 PRESSAVG: 39263500 32.6539 52.1687 -11.4774 52.1687 39.0939 -52.5082 -11.4774 -52.5082 -26.7663 GPRESSAVG: 39263500 32.3709 53.0218 -11.4533 53.0103 38.0112 -50.509 -10.2316 -53.0071 -26.1328 TIMING: 39263500 CPU: 5544.13, 0.00978899/step Wall: 5544.13, 0.00978899/step, 29.1943 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39263500 1987.0018 10555.5115 6898.2602 84.6124 -81445.3733 754.3794 0.0000 0.0000 24421.4119 -36744.1960 310.3505 -61165.6079 -36563.8239 311.6942 -31.1648 -25.4239 350712.0968 14.9938 14.7498 PRESSURE: 39264000 79.2148 -266.82 44.7451 -266.82 -108.049 114.653 44.7451 114.653 -111.516 GPRESSURE: 39264000 69.1372 -120.878 -39.3383 -169.268 -99.9911 105.138 -57.8196 234.537 -111.099 PRESSAVG: 39264000 31.6734 8.1722 -8.13746 8.1722 -48.7858 17.5944 -8.13746 17.5944 20.8076 GPRESSAVG: 39264000 30.8097 7.59756 -7.93347 8.47628 -48.3829 18.4554 -11.2777 15.0587 20.5586 TIMING: 39264000 CPU: 5548.98, 0.00968497/step Wall: 5548.98, 0.00968497/step, 28.8827 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39264000 1898.3719 10465.9732 6958.8834 91.7957 -81075.1389 600.5160 0.0000 0.0000 24400.7528 -36658.8459 310.0879 -61059.5988 -36481.3647 311.4766 -46.7833 -47.3177 352088.9756 1.2317 0.9951 PRESSURE: 39264500 111.07 21.474 138.65 21.474 584.726 -334.288 138.65 -334.288 259.15 GPRESSURE: 39264500 68.5155 21.3534 89.9817 -67.6222 709.827 -263.014 161.615 -189.23 218.444 PRESSAVG: 39264500 31.876 2.22171 -51.3457 2.22171 -47.8517 11.9677 -51.3457 11.9677 31.6596 GPRESSAVG: 39264500 29.5119 3.2537 -52.4918 3.76336 -47.011 11.7866 -50.2194 13.658 32.5421 TIMING: 39264500 CPU: 5553.81, 0.0096786/step Wall: 5553.81, 0.0096786/step, 28.8624 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39264500 1986.1203 10409.8591 6930.7554 85.1802 -81448.2602 733.9784 0.0000 0.0000 24563.1077 -36739.2590 312.1512 -61302.3667 -36561.1290 311.8482 318.3155 332.2622 350882.1250 5.2280 5.0143 LDB: ============= START OF LOAD BALANCING ============== 5559.89 LDB: ============== END OF LOAD BALANCING =============== 5559.89 LDB: =============== DONE WITH MIGRATION ================ 5559.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5560.28 LDB: Largest compute 78 load 0.045401 is 13.8% of average load 0.329278 LDB: Average compute 0.012487 is 3.8% of average load 0.329278 LDB: TIME 5560.29 LOAD: AVG 0.329278 MAX 0.35403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5560.29 LOAD: AVG 0.329278 MAX 0.35403 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5560.29 LOAD: AVG 0.329278 MAX 0.348533 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5560.29 LDB: =============== DONE WITH MIGRATION ================ 5560.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39265000 -80.0327 -333.714 -127.639 -333.714 -754.836 -82.9089 -127.639 -82.9089 -62.6143 GPRESSURE: 39265000 -162.241 -400.515 -232.2 -417.332 -640.447 -88.38 62.3936 -19.8774 10.4718 PRESSAVG: 39265000 88.0874 -27.0529 -21.8855 -27.0529 -20.2046 26.2016 -21.8855 26.2016 -8.50983 GPRESSAVG: 39265000 88.2935 -27.0914 -22.2906 -27.6361 -21.2131 25.8515 -21.8601 26.6777 -9.51903 TIMING: 39265000 CPU: 5558.7, 0.00976396/step Wall: 5558.7, 0.00976395/step, 29.1156 hours remaining, 3800.250000 MB of memory 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 1961.7359 10452.0815 6838.5224 82.5703 -81152.2472 648.6285 0.0000 0.0000 24494.2371 -36674.4715 311.2760 -61168.7086 -36506.2876 312.0929 -299.1611 -264.0720 351345.1535 19.7910 19.1871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39265000 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: 39265500 494.393 -295.133 51.9451 -295.133 -358.557 99.2494 51.9451 99.2494 -237.069 GPRESSURE: 39265500 517.601 -232.449 68.2505 -289.693 -341.246 173.275 130.793 249.709 -237.442 PRESSAVG: 39265500 13.5233 15.297 -13.6187 15.297 -65.2113 -45.7999 -13.6187 -45.7999 -9.13973 GPRESSAVG: 39265500 12.428 15.0971 -13.5726 15.4698 -65.1998 -43.8078 -13.3418 -46.4626 -10.1501 TIMING: 39265500 CPU: 5563.56, 0.00972374/step Wall: 5563.56, 0.00972375/step, 28.9943 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39265500 1875.6381 10393.1078 6861.2842 88.0083 -81590.1707 726.6189 0.0000 0.0000 24607.6164 -37037.8970 312.7168 -61645.5135 -36856.2364 311.6918 -33.7442 -20.3623 349934.2544 -20.2759 -20.9740 PRESSURE: 39266000 -513.166 27.7875 142.272 27.7875 -55.8638 -128.905 142.272 -128.905 306.766 GPRESSURE: 39266000 -403.498 154.156 176.157 39.023 -39.4535 -249.638 165.442 26.7787 247.433 PRESSAVG: 39266000 -18.8606 -16.4648 -28.5931 -16.4648 31.6682 -11.6259 -28.5931 -11.6259 -9.83435 GPRESSAVG: 39266000 -17.8873 -17.1949 -27.0839 -15.7711 29.903 -13.1182 -30.7065 -8.97961 -10.0863 TIMING: 39266000 CPU: 5568.38, 0.009645/step Wall: 5568.38, 0.009645/step, 28.7582 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39266000 1884.8326 10513.8999 6940.0583 85.2798 -81546.0572 785.8127 0.0000 0.0000 24301.3550 -37034.8190 308.8248 -61336.1740 -36859.2425 310.0986 -87.4214 -65.1730 351182.0011 0.9911 0.6431 PRESSURE: 39266500 -501.341 -76.0082 118.302 -76.0082 -92.7391 -54.6 118.302 -54.6 -147.098 GPRESSURE: 39266500 -374.917 -6.77611 250.664 -51.3017 -199.23 7.02282 -129.036 -253.254 -113.521 PRESSAVG: 39266500 -12.961 35.6254 -7.63989 35.6254 17.757 -60.5825 -7.63989 -60.5825 6.86926 GPRESSAVG: 39266500 -13.1594 36.6014 -7.21427 35.3566 17.6811 -58.6702 -5.538 -62.2674 8.59074 TIMING: 39266500 CPU: 5573.23, 0.00969951/step Wall: 5573.23, 0.00969951/step, 28.9193 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39266500 1915.6865 10371.2412 6899.0628 76.8135 -81365.6460 581.2039 0.0000 0.0000 24441.1219 -37080.5163 310.6010 -61521.6382 -36897.0923 310.7652 -247.0594 -229.2230 351086.1211 3.8884 4.3708 LDB: ============= START OF LOAD BALANCING ============== 5575.42 LDB: ============== END OF LOAD BALANCING =============== 5575.42 LDB: =============== DONE WITH MIGRATION ================ 5575.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5575.81 LDB: Largest compute 78 load 0.042733 is 13.0% of average load 0.328679 LDB: Average compute 0.012415 is 3.8% of average load 0.328679 LDB: TIME 5575.81 LOAD: AVG 0.328679 MAX 0.349948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5575.81 LOAD: AVG 0.328679 MAX 0.349948 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5575.81 LOAD: AVG 0.328679 MAX 0.348144 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5575.82 LDB: =============== DONE WITH MIGRATION ================ 5575.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39267000 190.25 -6.98873 -235.658 -6.98873 299.239 -114.688 -235.658 -114.688 -350.622 GPRESSURE: 39267000 303.573 148.517 -308.988 -66.9835 249.766 -130.135 -142.687 -58.2718 -362.35 PRESSAVG: 39267000 -15.5221 38.4254 -28.5182 38.4254 52.0982 22.1183 -28.5182 22.1183 2.81269 GPRESSAVG: 39267000 -16.1897 39.7285 -30.3124 37.1214 53.0055 21.1469 -29.1838 22.87 4.77368 TIMING: 39267000 CPU: 5578.1, 0.00973306/step Wall: 5578.1, 0.00973306/step, 29.018 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39267000 1836.5365 10409.6628 6858.4605 102.6273 -81543.3505 531.1844 0.0000 0.0000 24404.6721 -37400.2070 310.1377 -61804.8790 -37219.8286 310.5021 46.2888 63.6629 349512.7538 13.1296 13.8632 PRESSURE: 39267500 -650.301 221.137 -64.3172 221.137 4.32414 -98.3097 -64.3172 -98.3097 -480.708 GPRESSURE: 39267500 -613.206 193.993 -243.135 256.627 -48.9112 50.9404 -47.8839 -83.7092 -392.921 PRESSAVG: 39267500 -16.3889 2.63918 -2.7376 2.63918 -17.7537 17.4383 -2.7376 17.4383 1.1634 GPRESSAVG: 39267500 -16.2083 2.0843 -0.953949 2.30689 -16.1911 17.8884 -2.8307 15.9717 2.71156 TIMING: 39267500 CPU: 5582.93, 0.00966871/step Wall: 5582.93, 0.00966871/step, 28.8248 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39267500 1918.7417 10426.3151 6880.2727 101.8957 -81408.8869 502.5810 0.0000 0.0000 24461.2702 -37117.8105 310.8570 -61579.0807 -36941.0919 309.2110 -375.5617 -351.6792 350102.4173 -10.9931 -9.8959 PRESSURE: 39268000 -661.635 116.683 -257.318 116.683 -275.517 -251.955 -257.318 -251.955 -916.898 GPRESSURE: 39268000 -592.327 63.2384 -304.309 224.53 -278.041 -155.063 -355.544 -98.5767 -945.392 PRESSAVG: 39268000 53.5802 32.5036 -31.4686 32.5036 -2.13817 3.22815 -31.4686 3.22815 -4.36313 GPRESSAVG: 39268000 52.4464 32.9079 -32.3945 33.1061 -2.7215 2.96072 -29.8665 4.3681 -2.0855 TIMING: 39268000 CPU: 5587.82, 0.00977021/step Wall: 5587.82, 0.00977021/step, 29.1261 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39268000 1928.0234 10386.5101 6866.0177 87.6933 -81322.7846 387.8925 0.0000 0.0000 24153.3895 -37513.2582 306.9444 -61666.6477 -37335.5711 309.1174 -618.0166 -605.2536 350460.7290 15.6930 15.8798 LDB: ============= START OF LOAD BALANCING ============== 5590.99 LDB: ============== END OF LOAD BALANCING =============== 5590.99 LDB: =============== DONE WITH MIGRATION ================ 5590.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5591.37 LDB: Largest compute 98 load 0.042570 is 12.9% of average load 0.330125 LDB: Average compute 0.012505 is 3.8% of average load 0.330125 LDB: TIME 5591.38 LOAD: AVG 0.330125 MAX 0.36202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5591.38 LOAD: AVG 0.330125 MAX 0.36202 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5591.38 LOAD: AVG 0.330125 MAX 0.34902 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5591.38 LDB: =============== DONE WITH MIGRATION ================ 5591.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39268500 260.935 -47.9816 -61.9734 -47.9816 336.2 -12.2764 -61.9734 -12.2764 -293.92 GPRESSURE: 39268500 315.495 19.3526 10.0809 -114.73 280.431 14.7775 -34.6919 3.06394 -269.461 PRESSAVG: 39268500 59.6644 -7.1106 -30.1692 -7.1106 -47.3722 -61.163 -30.1692 -61.163 24.4373 GPRESSAVG: 39268500 59.426 -7.10198 -29.4391 -7.29146 -48.3974 -59.6938 -30.775 -61.7907 24.6884 TIMING: 39268500 CPU: 5592.71, 0.00977943/step Wall: 5592.71, 0.00977943/step, 29.1522 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39268500 1862.2858 10443.5025 6914.4448 79.8299 -81473.9244 546.0719 0.0000 0.0000 24588.3619 -37039.4276 312.4721 -61627.7894 -36853.1927 309.5475 101.0718 108.8216 349008.8354 12.2432 11.9056 PRESSURE: 39269000 261.603 12.5496 -33.201 12.5496 82.7965 210.164 -33.201 210.164 224.043 GPRESSURE: 39269000 186.256 -10.4998 -23.5351 -66.0003 258.179 103.074 -29.432 253.189 232.774 PRESSAVG: 39269000 20.2071 -6.07478 6.48759 -6.07478 -10.5091 -17.9327 6.48759 -17.9327 -6.50207 GPRESSAVG: 39269000 18.6749 -4.15019 6.18862 -7.81509 -9.79812 -18.381 6.51764 -17.362 -4.91272 TIMING: 39269000 CPU: 5597.57, 0.0097308/step Wall: 5597.57, 0.0097308/step, 29.0059 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39269000 1919.2873 10456.3597 6903.4268 91.2952 -81566.6994 705.4160 0.0000 0.0000 24674.7390 -36816.1753 313.5698 -61490.9143 -36640.0979 311.9895 189.4807 225.7363 349118.6197 1.0653 1.3214 PRESSURE: 39269500 -325.78 -207.131 -13.474 -207.131 15.8653 40.6917 -13.474 40.6917 10.0632 GPRESSURE: 39269500 -219.047 -207.246 -12.4739 -177.402 -33.2831 68.1563 -85.8805 -53.2468 65.7595 PRESSAVG: 39269500 -54.5116 13.376 -2.04416 13.376 9.81736 22.5498 -2.04416 22.5498 -3.90978 GPRESSAVG: 39269500 -55.392 12.6143 -0.324569 12.5957 10.2933 22.5934 -3.0982 20.5623 -4.49752 TIMING: 39269500 CPU: 5602.46, 0.00977788/step Wall: 5602.46, 0.00977788/step, 29.1449 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39269500 1917.0655 10557.6034 6906.7994 91.2034 -81159.2733 530.4623 0.0000 0.0000 24797.4241 -36358.7153 315.1289 -61156.1394 -36177.9146 312.2288 -99.9506 -62.1901 351152.0797 -16.2014 -16.5321 LDB: ============= START OF LOAD BALANCING ============== 5606.62 LDB: ============== END OF LOAD BALANCING =============== 5606.62 LDB: =============== DONE WITH MIGRATION ================ 5606.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5607.01 LDB: Largest compute 78 load 0.044008 is 13.3% of average load 0.330552 LDB: Average compute 0.012483 is 3.8% of average load 0.330552 LDB: TIME 5607.01 LOAD: AVG 0.330552 MAX 0.366563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5607.01 LOAD: AVG 0.330552 MAX 0.366563 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5607.02 LOAD: AVG 0.330552 MAX 0.349389 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5607.02 LDB: =============== DONE WITH MIGRATION ================ 5607.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39270000 152.519 40.5981 38.4075 40.5981 293.34 250.808 38.4075 250.808 310.574 GPRESSURE: 39270000 326.676 -40.586 127.719 -87.6537 252.616 271.134 -103.346 154.075 250.238 PRESSAVG: 39270000 -4.99849 -4.50703 84.4851 -4.50703 -29.6432 -99.8321 84.4851 -99.8321 15.6109 GPRESSAVG: 39270000 -3.46699 -3.34626 84.1326 -5.11438 -30.594 -100.499 84.5844 -98.7888 15.5681 TIMING: 39270000 CPU: 5607.36, 0.00980333/step Wall: 5607.36, 0.00980333/step, 29.2194 hours remaining, 3800.250000 MB of memory 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 1897.5011 10514.2505 6915.6978 86.3590 -81398.0999 705.2053 0.0000 0.0000 24464.2132 -36814.8729 310.8944 -61279.0861 -36643.4089 312.8736 252.1443 276.5098 350753.9339 -6.3436 -6.1643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39270000 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: 39270500 -745.861 -150.485 378.178 -150.485 -600.241 -273.236 378.178 -273.236 -64.3378 GPRESSURE: 39270500 -777.321 -145.865 607.964 -251.762 -460.278 -588.489 247.481 -45.9362 -86.284 PRESSAVG: 39270500 22.3755 -25.0257 78.5961 -25.0257 -43.3183 12.0259 78.5961 12.0259 -2.46893 GPRESSAVG: 39270500 22.7085 -22.6221 78.8181 -24.8063 -44.6077 10.7024 79.4102 9.24403 -1.63873 TIMING: 39270500 CPU: 5612.26, 0.00980406/step Wall: 5612.26, 0.00980406/step, 29.2202 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39270500 1904.0479 10488.4925 6866.3969 81.1860 -80983.6170 293.3102 0.0000 0.0000 24330.8989 -37019.2846 309.2002 -61350.1835 -36847.9193 310.3760 -470.1467 -441.2945 350544.1153 -7.8039 -7.8460 PRESSURE: 39271000 -33.6394 -164.613 21.5314 -164.613 -432.132 -73.6171 21.5314 -73.6171 234.299 GPRESSURE: 39271000 -152.05 -18.2911 -6.45614 -354.841 -224.451 -132.714 134.655 -21.646 238.09 PRESSAVG: 39271000 16.8459 16.7315 20.6206 16.7315 -31.8356 -11.3282 20.6206 -11.3282 27.9154 GPRESSAVG: 39271000 15.7375 18.3095 19.4007 17.7324 -31.144 -10.1613 21.2441 -10.5972 28.9742 TIMING: 39271000 CPU: 5617.13, 0.00973407/step Wall: 5617.13, 0.00973407/step, 29.0102 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39271000 1922.3187 10518.3155 6909.9604 96.8309 -81719.9787 783.8990 0.0000 0.0000 24522.0920 -36966.5622 311.6299 -61488.6542 -36780.7208 311.0596 -77.1575 -46.1371 349733.6588 4.3086 4.5226 LDB: ============= START OF LOAD BALANCING ============== 5622.25 LDB: ============== END OF LOAD BALANCING =============== 5622.25 LDB: =============== DONE WITH MIGRATION ================ 5622.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5622.64 LDB: Largest compute 78 load 0.043440 is 13.2% of average load 0.329844 LDB: Average compute 0.012494 is 3.8% of average load 0.329844 LDB: TIME 5622.64 LOAD: AVG 0.329844 MAX 0.357421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5622.64 LOAD: AVG 0.329844 MAX 0.357421 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5622.65 LOAD: AVG 0.329844 MAX 0.349312 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5622.65 LDB: =============== DONE WITH MIGRATION ================ 5622.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 39271500 374.686 288.444 -93.2032 288.444 20.6482 -37.9294 -93.2032 -37.9294 372.428 GPRESSURE: 39271500 424.064 83.2072 8.94277 280.974 174.893 -38.0342 3.05213 -15.9402 252.128 PRESSAVG: 39271500 46.1492 19.4071 -23.5366 19.4071 -25.7902 -55.2975 -23.5366 -55.2975 -11.2092 GPRESSAVG: 39271500 46.0617 20.4903 -22.0529 19.8079 -25.4718 -55.7082 -22.9683 -55.3392 -9.85499 TIMING: 39271500 CPU: 5622.01, 0.00976182/step Wall: 5622.01, 0.00976182/step, 29.0916 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39271500 1922.7240 10447.7405 6861.5735 92.1596 -81510.3301 718.9250 0.0000 0.0000 24422.4009 -37044.8068 310.3630 -61467.2077 -36872.3382 310.4124 255.9208 283.6949 350178.3341 3.0500 3.5783 PRESSURE: 39272000 72.9991 -244.927 -281.226 -244.927 -526.814 395.349 -281.226 395.349 288.738 GPRESSURE: 39272000 188.575 -300.188 -154.887 -101.553 -547.947 292.007 -283.231 641.332 223.588 PRESSAVG: 39272000 30.617 -17.3695 -43.198 -17.3695 -23.6362 -45.218 -43.198 -45.218 -10.8401 GPRESSAVG: 39272000 31.0148 -17.0266 -44.2418 -17.4488 -24.7629 -46.1387 -40.7592 -46.1589 -9.92722 TIMING: 39272000 CPU: 5626.88, 0.00973069/step Wall: 5626.88, 0.00973069/step, 28.9975 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39272000 1944.8281 10404.9742 6903.3998 77.8671 -81396.7809 639.3672 0.0000 0.0000 24577.0123 -36849.3322 312.3279 -61426.3445 -36659.7226 311.2842 -55.0255 -45.2613 349497.6445 -1.2864 -1.2251 PRESSURE: 39272500 191.433 101.054 -265.745 101.054 463.406 -35.7329 -265.745 -35.7329 463.349 GPRESSURE: 39272500 383.887 14.3077 -256.526 87.3632 483.181 -132.719 -257.017 -5.16491 373.785 PRESSAVG: 39272500 -10.7293 -27.7245 -39.0846 -27.7245 -4.72936 -23.9559 -39.0846 -23.9559 -50.3602 GPRESSAVG: 39272500 -10.6617 -28.3679 -41.2287 -27.3788 -5.30208 -23.0789 -38.8251 -21.7554 -50.759 TIMING: 39272500 CPU: 5631.75, 0.00974464/step Wall: 5631.75, 0.00974464/step, 29.0377 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39272500 1881.5585 10506.8358 6863.2994 92.5859 -81532.9952 707.1008 0.0000 0.0000 24381.6919 -37099.9230 309.8457 -61481.6149 -36922.8764 310.5667 372.7292 413.6179 349507.9668 -21.9396 -22.2409 LDB: ============= START OF LOAD BALANCING ============== 5637.84 LDB: ============== END OF LOAD BALANCING =============== 5637.84 LDB: =============== DONE WITH MIGRATION ================ 5637.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5638.23 LDB: Largest compute 78 load 0.043541 is 13.2% of average load 0.330262 LDB: Average compute 0.012486 is 3.8% of average load 0.330262 LDB: TIME 5638.24 LOAD: AVG 0.330262 MAX 0.361212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5638.24 LOAD: AVG 0.330262 MAX 0.361212 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5638.24 LOAD: AVG 0.330262 MAX 0.34937 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5638.24 LDB: =============== DONE WITH MIGRATION ================ 5638.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 39273000 75.388 -83.7526 93.3119 -83.7526 -81.2965 -18.9212 93.3119 -18.9212 164.46 GPRESSURE: 39273000 121.669 19.7802 75.6611 -391.49 -57.8669 -151.232 188.318 26.1782 146.684 PRESSAVG: 39273000 21.7196 6.77292 94.702 6.77292 -27.8335 29.2295 94.702 29.2295 4.85579 GPRESSAVG: 39273000 21.3909 6.39906 96.6794 4.80703 -28.15 29.4023 94.6856 28.1537 5.20158 TIMING: 39273000 CPU: 5636.64, 0.00978801/step Wall: 5636.64, 0.00978801/step, 29.1656 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39273000 1869.5059 10403.4345 6893.4388 93.5218 -81597.3585 590.5494 0.0000 0.0000 24360.4303 -37386.4777 309.5755 -61746.9080 -37210.1389 310.4397 52.8504 70.1620 348483.7905 -0.4194 -0.5192 PRESSURE: 39273500 -49.0605 359.312 165.941 359.312 -272.274 -106.781 165.941 -106.781 -149.536 GPRESSURE: 39273500 -58.1973 343.734 122.499 365.902 -234.858 -66.0992 231.098 -152.854 -75.203 PRESSAVG: 39273500 -31.6682 -14.8476 -7.00618 -14.8476 -41.5148 5.07184 -7.00618 5.07184 4.5348 GPRESSAVG: 39273500 -30.3204 -16.098 -4.60295 -14.0868 -41.5724 4.43458 -4.92604 6.10787 3.87245 TIMING: 39273500 CPU: 5641.52, 0.00974905/step Wall: 5641.52, 0.00974905/step, 29.0481 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39273500 1880.3367 10475.1655 6897.9321 83.9134 -81462.2703 711.0967 0.0000 0.0000 24228.2619 -37185.5640 307.8959 -61413.8259 -37015.7280 309.5891 -156.9571 -122.7528 350518.7268 -22.8827 -22.6734 PRESSURE: 39274000 510.731 393.762 -139.947 393.762 -40.3149 189.658 -139.947 189.658 255.855 GPRESSURE: 39274000 472.321 355.446 -252.672 201.122 113.292 38.9241 -152.363 106.84 248.146 PRESSAVG: 39274000 15.6663 -1.52123 -1.35576 -1.52123 -1.09095 8.60625 -1.35576 8.60625 -2.58357 GPRESSAVG: 39274000 15.3197 -1.18299 -0.488448 -0.941103 -1.95737 8.95332 -0.579698 10.6811 -3.00307 TIMING: 39274000 CPU: 5646.4, 0.00975616/step Wall: 5646.4, 0.00975616/step, 29.0679 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39274000 1993.2377 10429.6315 6880.8216 85.8638 -81496.5778 742.9187 0.0000 0.0000 24325.7084 -37038.3961 309.1343 -61364.1045 -36847.8232 310.1620 242.0904 277.9197 349712.6527 3.9973 3.4531 PRESSURE: 39274500 323.127 36.313 127.272 36.313 -162.625 -321.588 127.272 -321.588 471.539 GPRESSURE: 39274500 236.682 -79.0853 116.369 -43.1349 -8.11113 -220.366 149.128 -348.829 453.078 PRESSAVG: 39274500 35.1018 -42.1268 19.3043 -42.1268 -48.452 15.5229 19.3043 15.5229 36.7721 GPRESSAVG: 39274500 35.9503 -41.8157 17.6985 -45.0784 -48.6907 16.4367 20.9242 12.771 35.2878 TIMING: 39274500 CPU: 5651.3, 0.009806/step Wall: 5651.3, 0.009806/step, 29.2151 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39274500 1921.2340 10543.7940 6979.4516 92.1942 -81283.2404 551.4617 0.0000 0.0000 24473.0202 -36722.0847 311.0063 -61195.1050 -36541.8268 310.7047 210.6806 227.2162 350455.4098 7.8073 7.5158 LDB: ============= START OF LOAD BALANCING ============== 5653.49 LDB: ============== END OF LOAD BALANCING =============== 5653.49 LDB: =============== DONE WITH MIGRATION ================ 5653.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5653.88 LDB: Largest compute 2465 load 0.044260 is 13.4% of average load 0.330275 LDB: Average compute 0.012458 is 3.8% of average load 0.330275 LDB: TIME 5653.88 LOAD: AVG 0.330275 MAX 0.357265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5653.88 LOAD: AVG 0.330275 MAX 0.357265 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5653.89 LOAD: AVG 0.330275 MAX 0.349934 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5653.89 LDB: =============== DONE WITH MIGRATION ================ 5653.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39275000 -104.965 -334.789 -267.621 -334.789 162.954 -139.743 -267.621 -139.743 92.8863 GPRESSURE: 39275000 50.5382 -286.832 -237.381 -344.709 54.1574 -237.119 -176.624 -165.939 122.527 PRESSAVG: 39275000 -15.2469 -37.0999 48.4665 -37.0999 43.4956 -26.7084 48.4665 -26.7084 -0.473408 GPRESSAVG: 39275000 -15.4287 -35.9924 49.7014 -36.7357 44.0233 -26.5193 47.1651 -26.3502 -0.659025 TIMING: 39275000 CPU: 5656.18, 0.00976618/step Wall: 5656.18, 0.00976618/step, 29.0951 hours remaining, 3800.250000 MB of memory 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 1893.5188 10452.6983 6940.4903 85.8757 -81322.6717 553.8201 0.0000 0.0000 24543.0129 -36853.2557 311.8958 -61396.2686 -36678.8880 312.3155 50.2916 75.7411 350161.4563 9.2584 9.3119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39275000 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: 39275500 -419.123 -398.65 -62.9299 -398.65 -181.405 -29.7778 -62.9299 -29.7778 -226.18 GPRESSURE: 39275500 -352.629 -349.216 91.7006 -474.887 -197.695 42.8883 91.0522 -129.274 -201.634 PRESSAVG: 39275500 25.8948 -43.2157 60.6557 -43.2157 -6.88135 -16.3523 60.6557 -16.3523 4.03873 GPRESSAVG: 39275500 26.7547 -43.2823 59.9641 -43.7387 -6.80268 -17.7988 62.5004 -17.2365 5.29422 TIMING: 39275500 CPU: 5661.13, 0.00989503/step Wall: 5661.13, 0.00989503/step, 29.4776 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39275500 1934.5551 10491.6302 6892.0089 88.7400 -81480.6610 522.1014 0.0000 0.0000 24382.9658 -37168.6595 309.8619 -61551.6253 -36983.1067 311.2093 -275.5696 -250.6527 350854.5919 7.6840 8.4154 PRESSURE: 39276000 -369.91 -68.356 259.931 -68.356 -720.202 241.603 259.931 241.603 -543.545 GPRESSURE: 39276000 -356.629 10.9306 424.931 28.4988 -570.473 171.1 66.4178 103.05 -701.423 PRESSAVG: 39276000 5.19673 0.442165 2.83139 0.442165 23.5273 -48.0969 2.83139 -48.0969 42.6776 GPRESSAVG: 39276000 6.72165 2.44953 2.48827 0.0446707 22.6302 -47.5748 1.93018 -47.5024 42.4766 TIMING: 39276000 CPU: 5666.01, 0.00976267/step Wall: 5666.01, 0.00976267/step, 29.0819 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39276000 1971.0309 10405.1368 6885.7741 88.1768 -81382.4723 493.4955 0.0000 0.0000 24602.9141 -36935.9442 312.6570 -61538.8582 -36763.5891 311.2635 -544.5526 -542.8414 350668.3466 23.8006 23.9428 LDB: ============= START OF LOAD BALANCING ============== 5669.17 LDB: ============== END OF LOAD BALANCING =============== 5669.17 LDB: =============== DONE WITH MIGRATION ================ 5669.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5669.56 LDB: Largest compute 2465 load 0.046220 is 14.0% of average load 0.329009 LDB: Average compute 0.012478 is 3.8% of average load 0.329009 LDB: TIME 5669.56 LOAD: AVG 0.329009 MAX 0.355725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5669.56 LOAD: AVG 0.329009 MAX 0.355725 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5669.56 LOAD: AVG 0.329009 MAX 0.348579 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5669.57 LDB: =============== DONE WITH MIGRATION ================ 5669.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39276500 -183.396 -123.19 17.9805 -123.19 -206.738 -79.893 17.9805 -79.893 -248.604 GPRESSURE: 39276500 -69.5565 -7.75108 144.881 -229.347 -219.53 -188.584 109.788 -210.357 -290.269 PRESSAVG: 39276500 -39.0917 35.5537 47.0027 35.5537 52.0633 -26.0067 47.0027 -26.0067 -10.8783 GPRESSAVG: 39276500 -39.7117 35.503 47.5696 38.3666 50.8454 -24.0558 48.8986 -27.4618 -10.9358 TIMING: 39276500 CPU: 5670.87, 0.00972594/step Wall: 5670.87, 0.00972594/step, 28.9712 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39276500 1915.8171 10309.7591 6861.5950 103.6432 -81394.2776 490.2646 0.0000 0.0000 24444.5626 -37268.6361 310.6447 -61713.1987 -37094.8916 310.2339 -212.9130 -193.1183 350155.6635 0.6978 0.0660 PRESSURE: 39277000 -215.61 -76.5195 263.268 -76.5195 -112.286 -117.214 263.268 -117.214 -347.72 GPRESSURE: 39277000 -54.767 -102.966 167.796 -38.2792 -73.3785 -261.816 193.793 -22.5094 -436.837 PRESSAVG: 39277000 -46.3787 10.5713 6.42098 10.5713 19.8588 -42.0408 6.42098 -42.0408 20.1686 GPRESSAVG: 39277000 -44.9235 11.728 4.23867 12.2226 22.5019 -41.9733 6.40066 -40.0245 19.5061 TIMING: 39277000 CPU: 5675.74, 0.00972824/step Wall: 5675.74, 0.00972824/step, 28.9767 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39277000 1862.2041 10451.9568 6811.2635 93.9384 -81433.8786 607.1802 0.0000 0.0000 24600.8838 -37006.4519 312.6312 -61607.3357 -36818.6136 309.8252 -225.2052 -188.3274 351900.3490 -2.1171 -0.9718 PRESSURE: 39277500 -308.034 36.1134 384.574 36.1134 -289.908 -7.06582 384.574 -7.06582 -445.858 GPRESSURE: 39277500 -194.141 -46.5756 301.817 30.6097 -280.447 159.502 324.52 0.0553163 -511.218 PRESSAVG: 39277500 35.0389 -19.3814 40.3466 -19.3814 53.9439 3.12361 40.3466 3.12361 3.30015 GPRESSAVG: 39277500 33.4445 -20.2595 39.6234 -18.8755 55.1286 1.33933 41.0639 2.71406 4.16895 TIMING: 39277500 CPU: 5680.63, 0.00978096/step Wall: 5680.63, 0.00978096/step, 29.1323 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39277500 1858.9331 10471.3798 6831.5750 82.9896 -81470.7159 659.4757 0.0000 0.0000 24421.1198 -37145.2429 310.3468 -61566.3627 -36974.9342 309.8311 -347.9335 -328.6021 351624.1183 30.7610 30.9140 LDB: ============= START OF LOAD BALANCING ============== 5684.77 LDB: ============== END OF LOAD BALANCING =============== 5684.77 LDB: =============== DONE WITH MIGRATION ================ 5684.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5685.16 LDB: Largest compute 2465 load 0.045684 is 13.9% of average load 0.329295 LDB: Average compute 0.012446 is 3.8% of average load 0.329295 LDB: TIME 5685.16 LOAD: AVG 0.329295 MAX 0.355202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5685.16 LOAD: AVG 0.329295 MAX 0.355202 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5685.17 LOAD: AVG 0.329295 MAX 0.348612 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5685.17 LDB: =============== DONE WITH MIGRATION ================ 5685.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 39278000 -384.5 425.294 282.394 425.294 -488.033 104.82 282.394 104.82 -274.907 GPRESSURE: 39278000 -384.524 306.041 359.98 181.831 -500.857 -2.42271 209.748 27.6093 -274.296 PRESSAVG: 39278000 21.8212 -17.0179 -16.3645 -17.0179 -25.5459 3.99392 -16.3645 3.99392 -27.7814 GPRESSAVG: 39278000 23.5794 -15.9314 -15.5819 -16.8607 -26.9492 3.5065 -16.8383 2.73219 -26.4484 TIMING: 39278000 CPU: 5685.52, 0.00978087/step Wall: 5685.52, 0.00978087/step, 29.1307 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39278000 1907.1460 10430.1438 6837.6390 84.5829 -81182.6242 490.0414 0.0000 0.0000 24436.3419 -36996.7292 310.5402 -61433.0711 -36818.1960 310.7911 -382.4800 -386.5591 350328.8318 -10.5020 -9.9394 PRESSURE: 39278500 -408.4 -78.9355 -157.233 -78.9355 -308.919 211.555 -157.233 211.555 145.148 GPRESSURE: 39278500 -394.415 -143.204 -151.619 -138.003 -118.817 198.689 -245.63 237.37 13.8235 PRESSAVG: 39278500 59.1747 -25.6728 -60.3149 -25.6728 -35.0267 -18.3626 -60.3149 -18.3626 27.1532 GPRESSAVG: 39278500 58.4965 -23.9935 -60.5685 -27.4014 -34.4458 -18.8581 -59.8513 -17.7395 27.0929 TIMING: 39278500 CPU: 5690.39, 0.00973442/step Wall: 5690.39, 0.00973442/step, 28.991 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39278500 1826.2892 10258.4075 6850.5849 98.6610 -81692.5693 768.3309 0.0000 0.0000 24425.2447 -37465.0513 310.3992 -61890.2959 -37272.7668 309.8470 -190.7236 -166.4696 352867.6390 17.1004 17.0479 PRESSURE: 39279000 227.368 -123.35 -117.977 -123.35 96.4119 -195.767 -117.977 -195.767 214.444 GPRESSURE: 39279000 394.112 -335.276 -224.878 -144.937 110.964 -171.402 -203.15 -105.689 140.033 PRESSAVG: 39279000 -6.69595 -47.2385 -25.7942 -47.2385 -68.1018 -4.69753 -25.7942 -4.69753 -8.67811 GPRESSAVG: 39279000 -6.46955 -48.6823 -25.7415 -47.356 -67.3884 -6.37288 -23.2636 -4.29625 -8.98059 TIMING: 39279000 CPU: 5695.3, 0.00982015/step Wall: 5695.3, 0.00982015/step, 29.245 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39279000 1821.4543 10315.0039 6876.7923 90.3793 -81702.2102 775.1761 0.0000 0.0000 24495.1805 -37328.2238 311.2879 -61823.4043 -37144.1516 308.6043 179.4082 215.0361 350822.7502 -27.8253 -27.6128 LDB: ============= START OF LOAD BALANCING ============== 5700.42 LDB: ============== END OF LOAD BALANCING =============== 5700.42 LDB: =============== DONE WITH MIGRATION ================ 5700.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5700.8 LDB: Largest compute 2465 load 0.041691 is 12.7% of average load 0.328534 LDB: Average compute 0.012422 is 3.8% of average load 0.328534 LDB: TIME 5700.81 LOAD: AVG 0.328534 MAX 0.357262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5700.81 LOAD: AVG 0.328534 MAX 0.357262 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5700.81 LOAD: AVG 0.328534 MAX 0.348034 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5700.81 LDB: =============== DONE WITH MIGRATION ================ 5700.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 39279500 295.06 -338.389 85.4875 -338.389 42.3991 -246.277 85.4875 -246.277 579.867 GPRESSURE: 39279500 267.108 -298.743 122.984 -357.063 154.586 -385.639 70.0937 -343.59 553.395 PRESSAVG: 39279500 7.80099 -29.2609 31.5417 -29.2609 -64.8933 -43.4453 31.5417 -43.4453 10.4458 GPRESSAVG: 39279500 7.69264 -26.6288 34.6298 -28.9847 -64.5035 -43.127 29.9772 -43.7219 10.5635 TIMING: 39279500 CPU: 5700.18, 0.0097745/step Wall: 5700.18, 0.0097745/step, 29.1076 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39279500 1849.1973 10616.3525 6822.2985 92.4409 -81987.4239 922.5870 0.0000 0.0000 24157.4880 -37527.0595 306.9965 -61684.5475 -37357.8108 308.4342 305.7754 325.0299 350053.4210 -15.5488 -15.4158 PRESSURE: 39280000 410.612 223.12 432.303 223.12 -447.94 504.484 432.303 504.484 80.0936 GPRESSURE: 39280000 267.586 172.397 459.26 359.042 -248.677 550.719 302.006 239.649 90.6838 PRESSAVG: 39280000 -30.6677 11.7972 12.4362 11.7972 -12.8844 30.8443 12.4362 30.8443 -30.0123 GPRESSAVG: 39280000 -30.7542 12.2777 10.9407 11.5037 -14.028 30.0985 14.9875 29.4678 -27.5447 TIMING: 39280000 CPU: 5705.09, 0.00981102/step Wall: 5705.09, 0.00981102/step, 29.215 hours remaining, 3800.250000 MB of memory 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 1852.1985 10351.8275 6811.4650 90.9588 -81647.4976 598.6222 0.0000 0.0000 24227.3862 -37715.0394 307.8848 -61942.4256 -37528.9445 307.8156 14.2551 36.5311 349946.6094 -24.5215 -24.1090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39280000 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: 39280500 -107.581 95.1796 -513.666 95.1796 -322.465 -182.199 -513.666 -182.199 -25.4241 GPRESSURE: 39280500 -58.9935 92.5855 -540.744 -7.9318 -356.946 -190.389 -290.284 -199.716 -5.37815 PRESSAVG: 39280500 8.91865 -3.40013 16.5265 -3.40013 -27.1743 -12.0088 16.5265 -12.0088 3.54417 GPRESSAVG: 39280500 9.98258 -3.48662 16.3456 -3.81792 -26.4912 -11.239 17.269 -11.891 4.30165 TIMING: 39280500 CPU: 5710.01, 0.00983667/step Wall: 5710.01, 0.00983667/step, 29.2901 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39280500 1868.8903 10271.1853 6843.8022 94.3469 -81522.2907 752.0964 0.0000 0.0000 24291.9728 -37399.9968 308.7056 -61691.9696 -37212.8664 308.8365 -151.8233 -140.4391 351720.2393 -4.9038 -4.0690 LDB: ============= START OF LOAD BALANCING ============== 5716.17 LDB: ============== END OF LOAD BALANCING =============== 5716.17 LDB: =============== DONE WITH MIGRATION ================ 5716.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5716.56 LDB: Largest compute 2561 load 0.041678 is 12.6% of average load 0.331330 LDB: Average compute 0.012494 is 3.8% of average load 0.331330 LDB: TIME 5716.57 LOAD: AVG 0.33133 MAX 0.365061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5716.57 LOAD: AVG 0.33133 MAX 0.365061 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5716.57 LOAD: AVG 0.33133 MAX 0.351036 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5716.57 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5716.58 PRESSURE: 39281000 -164.141 -21.4575 -6.25648 -21.4575 -542.341 -324.695 -6.25648 -324.695 -120.4 GPRESSURE: 39281000 -230.685 38.2009 3.38702 54.7625 -351.542 -212.108 -114.089 -176.542 -167.492 PRESSAVG: 39281000 -7.92115 22.3435 -24.0868 22.3435 -21.0961 -36.7139 -24.0868 -36.7139 -0.00953965 GPRESSAVG: 39281000 -8.69987 22.1186 -22.5704 20.7317 -20.2218 -37.1893 -24.9342 -34.4895 3.20299 TIMING: 39281000 CPU: 5714.97, 0.00993312/step Wall: 5714.97, 0.00993312/step, 29.5759 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39281000 1972.2227 10316.5665 6822.1238 92.7975 -81560.1622 598.5921 0.0000 0.0000 24376.6033 -37381.2562 309.7810 -61757.8595 -37207.6902 309.2843 -275.6275 -249.9060 349459.2991 -9.6756 -8.5729 PRESSURE: 39281500 297.178 19.8839 227.786 19.8839 269.256 21.2209 227.786 21.2209 290.719 GPRESSURE: 39281500 247.16 -151.617 103.278 -94.0241 444.703 -86.6584 245.743 68.078 208.665 PRESSAVG: 39281500 -25.4278 -41.0267 -71.47 -41.0267 -8.54779 31.8921 -71.47 31.8921 25.7994 GPRESSAVG: 39281500 -24.0692 -41.0744 -72.3185 -43.3124 -7.48845 29.7655 -69.0457 32.9921 23.8236 TIMING: 39281500 CPU: 5719.85, 0.00975955/step Wall: 5719.85, 0.00975955/step, 29.0577 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39281500 1864.8068 10381.3273 6844.0753 92.8674 -81786.8874 740.5976 0.0000 0.0000 24393.1349 -37470.0781 309.9911 -61863.2130 -37286.9093 309.0249 285.7178 300.1758 349961.0051 -2.7254 -2.5780 PRESSURE: 39282000 15.3222 -120.863 26.9261 -120.863 -436.599 340.809 26.9261 340.809 27.9648 GPRESSURE: 39282000 -82.9018 -288.178 37.15 -66.4577 -262.877 385.589 10.8922 223.929 11.0465 PRESSAVG: 39282000 1.90144 17.0676 -49.5828 17.0676 37.1048 25.6699 -49.5828 25.6699 24.9433 GPRESSAVG: 39282000 0.966035 16.9719 -48.0908 18.102 38.0608 24.7684 -50.2452 27.7477 25.1622 TIMING: 39282000 CPU: 5724.75, 0.00980109/step Wall: 5724.75, 0.00980109/step, 29.18 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39282000 1923.6958 10575.5466 6898.1317 90.5417 -81683.4921 558.4520 0.0000 0.0000 24241.3015 -37395.8229 308.0616 -61637.1243 -37225.1495 308.3123 -131.1041 -111.5776 349375.4812 21.3165 21.3963 PRESSURE: 39282500 -67.4623 -341.598 242.651 -341.598 -53.5982 3.49331 242.651 3.49331 178.673 GPRESSURE: 39282500 -18.8688 -265.074 192.194 -281.565 -36.3236 -16.7178 199.332 -243.454 136.844 PRESSAVG: 39282500 8.63467 -12.4516 15.1585 -12.4516 37.9085 44.8062 15.1585 44.8062 22.5847 GPRESSAVG: 39282500 8.70061 -12.3788 15.0983 -15.452 38.755 46.1544 14.9863 43.8219 23.1104 TIMING: 39282500 CPU: 5729.64, 0.00976798/step Wall: 5729.64, 0.00976798/step, 29.0801 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39282500 1917.5400 10443.7740 6853.0525 91.0665 -81701.3501 690.5315 0.0000 0.0000 24202.8062 -37502.5795 307.5724 -61705.3857 -37326.9661 308.4228 19.2042 27.2173 349483.3013 23.0426 23.5220 LDB: ============= START OF LOAD BALANCING ============== 5731.83 LDB: ============== END OF LOAD BALANCING =============== 5731.83 LDB: =============== DONE WITH MIGRATION ================ 5731.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5732.22 LDB: Largest compute 2693 load 0.040256 is 12.2% of average load 0.329679 LDB: Average compute 0.012473 is 3.8% of average load 0.329679 LDB: TIME 5732.22 LOAD: AVG 0.329679 MAX 0.352497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5732.23 LOAD: AVG 0.329679 MAX 0.352497 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5732.23 LOAD: AVG 0.329679 MAX 0.34819 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5732.23 LDB: =============== DONE WITH MIGRATION ================ 5732.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 39283000 47.9427 139.944 -242.429 139.944 -83.3976 -18.4091 -242.429 -18.4091 -289.722 GPRESSURE: 39283000 59.4363 71.3705 -38.4291 326.193 -56.0595 -40.5667 -53.088 8.01962 -260.798 PRESSAVG: 39283000 80.6773 36.9638 -2.48825 36.9638 -56.226 37.7641 -2.48825 37.7641 -11.9657 GPRESSAVG: 39283000 82.6193 34.9971 -3.8234 39.8283 -57.135 38.4109 -4.45567 39.0687 -13.6016 TIMING: 39283000 CPU: 5734.52, 0.00975541/step Wall: 5734.52, 0.00975541/step, 29.0413 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39283000 1913.1534 10503.0686 6901.3161 93.1925 -81729.4236 697.2379 0.0000 0.0000 24344.3825 -37277.0725 309.3716 -61621.4551 -37105.7130 309.4970 -108.3922 -85.8072 350922.1032 4.1619 3.9609 PRESSURE: 39283500 -431.766 -13.7934 -44.6381 -13.7934 -221.54 -94.6942 -44.6381 -94.6942 60.1476 GPRESSURE: 39283500 -365.89 28.6902 -125.421 -130.561 -116.67 -83.0599 -91.3871 53.4473 -25.8415 PRESSAVG: 39283500 11.47 -18.0418 -33.8732 -18.0418 9.2118 -8.59526 -33.8732 -8.59526 12.3516 GPRESSAVG: 39283500 11.5622 -17.4225 -33.7711 -18.8576 12.4895 -7.26404 -32.7922 -10.04 12.0387 TIMING: 39283500 CPU: 5739.39, 0.00974687/step Wall: 5739.39, 0.00974687/step, 29.0145 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39283500 1934.6547 10401.8397 6837.4606 94.7926 -81342.4630 520.9574 0.0000 0.0000 24475.7520 -37077.0061 311.0410 -61552.7580 -36900.7281 309.9699 -197.7193 -169.4673 349558.1437 11.0112 12.0301 PRESSURE: 39284000 387.78 -46.8276 -127.906 -46.8276 45.6294 25.3554 -127.906 25.3554 659.967 GPRESSURE: 39284000 416.235 99.2434 8.58497 -324.082 93.6027 -12.5227 -65.5764 -74.3877 609.934 PRESSAVG: 39284000 -12.9964 -33.6767 -109.964 -33.6767 -4.23038 -52.6843 -109.964 -52.6843 -11.8599 GPRESSAVG: 39284000 -12.0938 -32.3019 -109.436 -31.9087 -4.67139 -53.2581 -109.209 -52.8838 -11.737 TIMING: 39284000 CPU: 5744.23, 0.00969034/step Wall: 5744.23, 0.00969034/step, 28.8449 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39284000 1896.8875 10377.9137 6930.9126 85.1348 -81451.7037 811.4885 0.0000 0.0000 24477.4731 -36871.8934 311.0629 -61349.3666 -36686.5772 310.5574 364.4588 373.2574 350730.8112 -9.6956 -9.5007 LDB: ============= START OF LOAD BALANCING ============== 5747.39 LDB: ============== END OF LOAD BALANCING =============== 5747.39 LDB: =============== DONE WITH MIGRATION ================ 5747.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5747.78 LDB: Largest compute 100 load 0.040236 is 12.2% of average load 0.330334 LDB: Average compute 0.012421 is 3.8% of average load 0.330334 LDB: TIME 5747.78 LOAD: AVG 0.330334 MAX 0.352983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5747.78 LOAD: AVG 0.330334 MAX 0.352983 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5747.79 LOAD: AVG 0.330334 MAX 0.349856 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5747.79 LDB: =============== DONE WITH MIGRATION ================ 5747.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39284500 -62.6915 -120.362 -110.488 -120.362 -207.786 184.694 -110.488 184.694 -384.627 GPRESSURE: 39284500 -38.0056 -74.9269 -14.6248 4.09946 -178.839 81.7831 -97.8941 179.279 -349.326 PRESSAVG: 39284500 -19.0705 -41.8124 -6.34092 -41.8124 29.2995 18.3607 -6.34092 18.3607 4.7732 GPRESSAVG: 39284500 -17.6776 -41.2887 -7.94982 -41.3271 30.8813 18.5581 -6.17017 18.1513 5.88358 TIMING: 39284500 CPU: 5749.1, 0.00972114/step Wall: 5749.1, 0.00972114/step, 28.9353 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39284500 1916.4678 10409.5817 6945.6354 87.9402 -81523.5679 725.6998 0.0000 0.0000 24529.4007 -36908.8422 311.7228 -61438.2429 -36733.9123 311.2964 -218.3682 -188.7234 350727.7072 5.0007 6.3624 PRESSURE: 39285000 924.746 -144.857 -3.8162 -144.857 775.882 99.7621 -3.8162 99.7621 74.6122 GPRESSURE: 39285000 903.474 -84.7242 12.704 -75.8079 799.538 96.9416 -276.372 32.4071 161.373 PRESSAVG: 39285000 -15.076 -59.95 -22.1661 -59.95 32.4265 23.8335 -22.1661 23.8335 -25.4725 GPRESSAVG: 39285000 -15.078 -56.8878 -22.7745 -61.5276 32.0413 23.8978 -21.0124 22.9694 -23.1921 TIMING: 39285000 CPU: 5753.94, 0.00969686/step Wall: 5753.94, 0.00969686/step, 28.8616 hours remaining, 3800.250000 MB of memory 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 1878.4970 10346.1260 6807.3219 97.0735 -81600.7091 900.2270 0.0000 0.0000 24655.6758 -36915.7879 313.3275 -61571.4637 -36730.0190 311.8809 591.7465 621.4617 349933.1670 -2.7073 -2.0763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39285000 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: 39285500 57.9733 240 -356.814 240 -276.818 -494.394 -356.814 -494.394 -304.195 GPRESSURE: 39285500 81.6636 127.676 -220.324 316.268 -366.149 -434.293 -334.272 -514.084 -221.211 PRESSAVG: 39285500 -21.579 -23.6106 -17.8872 -23.6106 11.3549 -20.0563 -17.8872 -20.0563 -19.0308 GPRESSAVG: 39285500 -18.8831 -26.6607 -18.2977 -22.249 11.3019 -19.0301 -15.1393 -18.2373 -18.9645 TIMING: 39285500 CPU: 5758.83, 0.00976496/step Wall: 5758.83, 0.00976496/step, 29.063 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39285500 1892.3965 10389.1185 6842.2072 91.4882 -81504.0509 648.1005 0.0000 0.0000 24387.0248 -37253.7153 309.9135 -61640.7401 -37068.1778 310.1180 -174.3467 -168.5652 350577.4704 -9.7516 -8.8486 LDB: ============= START OF LOAD BALANCING ============== 5762.98 LDB: ============== END OF LOAD BALANCING =============== 5762.98 LDB: =============== DONE WITH MIGRATION ================ 5762.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5763.38 LDB: Largest compute 2570 load 0.043593 is 13.2% of average load 0.329518 LDB: Average compute 0.012465 is 3.8% of average load 0.329518 LDB: TIME 5763.38 LOAD: AVG 0.329518 MAX 0.356669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5763.38 LOAD: AVG 0.329518 MAX 0.356669 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5763.38 LOAD: AVG 0.329518 MAX 0.349048 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5763.39 LDB: =============== DONE WITH MIGRATION ================ 5763.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39286000 371.282 121.455 -315.918 121.455 180.056 -92.7501 -315.918 -92.7501 71.3669 GPRESSURE: 39286000 438.187 -100.279 -316.954 204.103 70.0976 -173.454 -216.987 -148.133 186.243 PRESSAVG: 39286000 11.1871 -32.0291 -66.2036 -32.0291 -20.572 30.5224 -66.2036 30.5224 3.01383 GPRESSAVG: 39286000 10.6297 -31.4243 -66.4414 -32.5883 -19.6047 29.8178 -66.6679 29.843 4.25052 TIMING: 39286000 CPU: 5763.74, 0.0098172/step Wall: 5763.74, 0.0098172/step, 29.2171 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39286000 1896.0407 10318.8686 6905.6445 96.0017 -81461.3253 694.1672 0.0000 0.0000 24307.9249 -37242.6777 308.9083 -61550.6027 -37068.1279 309.7392 207.5683 231.5090 349400.4761 -2.1237 -1.5748 PRESSURE: 39286500 -45.5179 -238.171 83.3679 -238.171 16.6376 146.903 83.3679 146.903 407.497 GPRESSURE: 39286500 -6.81743 -255.3 210.638 -88.4089 169.017 79.9742 29.7986 310.292 306.087 PRESSAVG: 39286500 -111.993 -16.1399 31.9318 -16.1399 57.8436 4.27951 31.9318 4.27951 22.7634 GPRESSAVG: 39286500 -113.19 -14.1369 33.9906 -16.5984 57.6872 6.76384 31.6758 3.73123 22.3944 TIMING: 39286500 CPU: 5768.63, 0.00978155/step Wall: 5768.63, 0.00978155/step, 29.1096 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39286500 1861.8335 10328.9991 6861.5401 87.2106 -81516.8458 627.4399 0.0000 0.0000 24357.5052 -37392.3174 309.5383 -61749.8227 -37214.5327 309.5992 126.2057 156.0956 350948.0386 -10.4620 -11.0361 PRESSURE: 39287000 -345.198 -316.858 42.1557 -316.858 -272.215 188.278 42.1557 188.278 279.332 GPRESSURE: 39287000 -241.402 -257.102 2.31946 -266.849 -309.194 75.0647 132.514 179.159 262.67 PRESSAVG: 39287000 -44.6147 -2.27198 11.8436 -2.27198 63.2278 3.72445 11.8436 3.72445 14.599 GPRESSAVG: 39287000 -43.488 -1.67471 11.4142 -1.33595 62.4954 2.66219 13.1564 4.60758 15.3627 TIMING: 39287000 CPU: 5773.52, 0.00979199/step Wall: 5773.52, 0.00979199/step, 29.1393 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39287000 1919.6851 10425.3049 6848.5232 93.4489 -81848.9574 893.2586 0.0000 0.0000 24289.1917 -37379.5449 308.6702 -61668.7366 -37196.6151 309.3488 -112.6937 -95.9752 349910.7392 11.0707 11.4567 LDB: ============= START OF LOAD BALANCING ============== 5778.65 LDB: ============== END OF LOAD BALANCING =============== 5778.65 LDB: =============== DONE WITH MIGRATION ================ 5778.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5779.04 LDB: Largest compute 2463 load 0.041471 is 12.6% of average load 0.329398 LDB: Average compute 0.012448 is 3.8% of average load 0.329398 LDB: TIME 5779.04 LOAD: AVG 0.329398 MAX 0.365747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5779.04 LOAD: AVG 0.329398 MAX 0.365747 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5779.04 LOAD: AVG 0.329398 MAX 0.348957 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5779.05 LDB: =============== DONE WITH MIGRATION ================ 5779.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39287500 -365.944 264.674 63.7947 264.674 42.7863 480.064 63.7947 480.064 104.965 GPRESSURE: 39287500 -359.584 303.15 55.4327 408.249 -110.553 529.092 9.54519 335.805 208.527 PRESSAVG: 39287500 22.3317 -18.4335 13.2523 -18.4335 -21.4547 -9.83731 13.2523 -9.83731 28.1857 GPRESSAVG: 39287500 22.7955 -20.1385 13.44 -18.5215 -21.5219 -10.0177 13.6214 -9.57502 28.3373 TIMING: 39287500 CPU: 5778.42, 0.00980287/step Wall: 5778.42, 0.00980287/step, 29.1703 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39287500 1827.9477 10395.5482 6893.3628 86.0124 -81518.7291 563.7499 0.0000 0.0000 24397.0844 -37355.0237 310.0413 -61752.1081 -37175.3972 309.0384 -72.7306 -87.2031 349717.6246 9.6875 9.8703 PRESSURE: 39288000 -431.818 69.4709 188.779 69.4709 243.195 175.605 188.779 175.605 -96.1629 GPRESSURE: 39288000 -412.149 74.4161 96.0077 206.601 348.565 53.9293 116.078 46.13 -110.537 PRESSAVG: 39288000 45.1765 -69.6247 16.3531 -69.6247 -82.2369 71.3549 16.3531 71.3549 -6.21741 GPRESSAVG: 39288000 44.621 -70.5301 16.2671 -68.398 -81.2454 71.2384 15.3222 72.3157 -8.26348 TIMING: 39288000 CPU: 5783.33, 0.00981584/step Wall: 5783.33, 0.00981584/step, 29.2076 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39288000 1892.8044 10475.4476 6882.9798 103.8350 -81195.3264 333.4272 0.0000 0.0000 24453.3720 -37053.4605 310.7566 -61506.8325 -36870.8384 310.2807 -94.9287 -58.0401 348644.9231 -14.4259 -14.9626 PRESSURE: 39288500 -326.33 -104.727 282.322 -104.727 -335.969 -45.9398 282.322 -45.9398 -304.535 GPRESSURE: 39288500 -187.859 -119.754 353.149 160.876 -278.787 -120.15 152.98 -134.376 -335.221 PRESSAVG: 39288500 -21.8112 -31.3846 25.8128 -31.3846 2.91184 -34.1263 25.8128 -34.1263 -22.5503 GPRESSAVG: 39288500 -21.9967 -33.4806 25.4022 -32.8989 3.74377 -33.7357 25.7847 -32.9761 -21.5609 TIMING: 39288500 CPU: 5788.23, 0.00978919/step Wall: 5788.23, 0.00978919/step, 29.1269 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39288500 1842.0273 10464.4426 6917.6832 83.8748 -81121.7744 348.1648 0.0000 0.0000 24321.3891 -37144.1925 309.0794 -61465.5816 -36964.7865 310.7693 -322.2779 -267.2888 349961.9032 -13.8165 -13.2713 LDB: ============= START OF LOAD BALANCING ============== 5794.33 LDB: ============== END OF LOAD BALANCING =============== 5794.33 LDB: =============== DONE WITH MIGRATION ================ 5794.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5794.72 LDB: Largest compute 2570 load 0.041540 is 12.6% of average load 0.330349 LDB: Average compute 0.012487 is 3.8% of average load 0.330349 LDB: TIME 5794.73 LOAD: AVG 0.330349 MAX 0.358678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3800.25 MB LDB: TIME 5794.73 LOAD: AVG 0.330349 MAX 0.358678 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: TIME 5794.73 LOAD: AVG 0.330349 MAX 0.349395 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3800.25 MB LDB: ============== END OF LOAD BALANCING =============== 5794.73 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5794.74 PRESSURE: 39289000 -200.317 37.1103 46.0171 37.1103 -540.77 86.1958 46.0171 86.1958 -613.778 GPRESSURE: 39289000 -347.384 6.01725 -124.958 -45.06 -356.476 -14.5375 -54.1855 201.09 -622.935 PRESSAVG: 39289000 101.47 -0.858365 41.3927 -0.858365 -6.58526 34.3898 41.3927 34.3898 34.107 GPRESSAVG: 39289000 100.826 -0.688104 40.8153 -2.35907 -5.97783 33.4067 42.2152 35.5414 33.434 TIMING: 39289000 CPU: 5793.14, 0.00982395/step Wall: 5793.14, 0.00982395/step, 29.229 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39289000 1934.3969 10429.1296 6912.1602 97.3151 -81365.0057 500.9251 0.0000 0.0000 24162.4361 -37328.6427 307.0594 -61491.0788 -37151.6073 310.0587 -451.6218 -442.2651 350292.9585 42.9971 42.7609 PRESSURE: 39289500 -331.805 101.063 137.371 101.063 -312.455 -73.2866 137.371 -73.2866 467.32 GPRESSURE: 39289500 -95.9539 162.502 313.724 108.315 -326.866 -48.6369 69.2882 28.9968 345.267 PRESSAVG: 39289500 56.2857 -17.752 23.72 -17.752 31.241 15.0608 23.72 15.0608 -16.4727 GPRESSAVG: 39289500 56.9329 -17.4934 25.7146 -18.1458 29.8815 13.9916 23.0188 14.5137 -15.9178 TIMING: 39289500 CPU: 5798.05, 0.00983451/step Wall: 5798.05, 0.00983451/step, 29.259 hours remaining, 3800.250000 MB of memory in use. ENERGY: 39289500 1902.0735 10312.8342 6874.8720 87.9306 -81688.3294 595.1267 0.0000 0.0000 24618.6954 -37296.7971 312.8576 -61915.4925 -37123.0011 309.3900 -58.9801 -25.8507 349366.9921 23.6847 23.6322 PRESSURE: 39290000 -378.023 275.729 -355.741 275.729 -378.642 -77.87 -355.741 -77.87 37.0604 GPRESSURE: 39290000 -319.965 368.862 -313.31 68.8717 -360.716 80.8904 -470.941 52.1599 -44.3686 PRESSAVG: 39290000 65.1961 38.7942 28.0637 38.7942 -11.7041 42.9388 28.0637 42.9388 24.0004 GPRESSAVG: 39290000 64.9088 38.4663 25.9762 37.1597 -10.8806 43.7848 29.1966 44.4595 23.9836 TIMING: 39290000 CPU: 5802.93, 0.00975979/step Wall: 5802.93, 0.00975979/step, 29.0354 hours remaining, 3806.250000 MB of memory 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 1913.9804 10427.1889 6879.7588 90.3011 -81622.7328 592.2272 0.0000 0.0000 24422.6279 -37296.6484 310.3659 -61719.2764 -37122.8930 309.8818 -239.8681 -241.6833 348921.7775 25.8308 26.0040 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 -429.597 -18.8412 -0.166108 -18.8412 204.713 74.5594 -0.166108 74.5594 605.146 GPRESSURE: 39290500 -334.136 -119.056 90.6569 197.613 320.725 -46.7825 55.3716 -28.6029 508.675 PRESSAVG: 39290500 9.30302 -49.1389 4.18129 -49.1389 20.1018 9.1593 4.18129 9.1593 6.13121 GPRESSAVG: 39290500 8.30435 -51.1554 4.95051 -49.3233 19.242 8.43917 4.14824 6.45545 6.57518 TIMING: 39290500 CPU: 5807.83, 0.00978587/step Wall: 5807.83, 0.00978587/step, 29.1116 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39290500 1903.2229 10508.4948 6819.1106 77.1064 -81569.7811 511.7992 0.0000 0.0000 24476.1738 -37273.8734 311.0464 -61750.0472 -37092.2975 309.6124 126.7537 165.0878 348610.9728 11.8454 11.3739 LDB: ============= START OF LOAD BALANCING ============== 5810.02 LDB: ============== END OF LOAD BALANCING =============== 5810.02 LDB: =============== DONE WITH MIGRATION ================ 5810.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5810.42 LDB: Largest compute 100 load 0.044118 is 13.4% of average load 0.330301 LDB: Average compute 0.012514 is 3.8% of average load 0.330301 LDB: TIME 5810.42 LOAD: AVG 0.330301 MAX 0.358312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5810.42 LOAD: AVG 0.330301 MAX 0.358312 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5810.43 LOAD: AVG 0.330301 MAX 0.349926 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5810.43 LDB: =============== DONE WITH MIGRATION ================ 5810.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39291000 358.706 -87.0493 -296.947 -87.0493 402.374 98.3814 -296.947 98.3814 488.72 GPRESSURE: 39291000 416.916 -114.734 -491.693 -189.697 491.169 330.834 -351.498 65.1193 414.683 PRESSAVG: 39291000 31.0448 61.0055 -28.2828 61.0055 -19.9685 -33.5877 -28.2828 -33.5877 -4.90251 GPRESSAVG: 39291000 30.2604 59.9324 -26.791 61.2721 -19.9375 -32.2311 -28.8928 -32.1566 -6.54103 TIMING: 39291000 CPU: 5812.72, 0.00979281/step Wall: 5812.72, 0.00979281/step, 29.1309 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39291000 1952.9083 10529.2748 6852.0026 104.6703 -81822.1563 842.2899 0.0000 0.0000 24150.5073 -37390.5031 306.9078 -61541.0104 -37213.4221 309.8455 416.5999 440.9225 348463.4438 2.0579 1.2606 PRESSURE: 39291500 113.527 -208.217 196.189 -208.217 103.82 -169.082 196.189 -169.082 299.293 GPRESSURE: 39291500 2.48967 -240.591 71.0788 -262.217 126.683 -100.832 68.2918 -216.82 454.21 PRESSAVG: 39291500 -35.9386 1.78738 5.2865 1.78738 19.5329 -44.6995 5.2865 -44.6995 -0.315436 GPRESSAVG: 39291500 -34.9507 3.51619 5.65705 3.02371 18.7759 -44.9217 4.1575 -44.3203 0.857487 TIMING: 39291500 CPU: 5817.64, 0.00983618/step Wall: 5817.64, 0.00983618/step, 29.2585 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39291500 1868.2264 10386.0298 6890.6922 82.0928 -81389.5123 423.0069 0.0000 0.0000 24216.4262 -37523.0379 307.7455 -61739.4641 -37341.6172 308.9964 172.2130 194.4607 349805.8995 -5.5737 -5.1058 PRESSURE: 39292000 22.3405 134.313 108.813 134.313 407.449 -293.311 108.813 -293.311 -65.4935 GPRESSURE: 39292000 124.576 144.153 68.6508 -120.975 436.844 -354.897 67.1127 -273.989 -128.826 PRESSAVG: 39292000 -35.5826 -13.2903 -15.0681 -13.2903 61.1072 -43.6202 -15.0681 -43.6202 3.58075 GPRESSAVG: 39292000 -37.35 -12.5734 -14.4953 -14.7386 61.0514 -43.4394 -14.9695 -44.9228 3.87333 TIMING: 39292000 CPU: 5822.6, 0.00992525/step Wall: 5822.6, 0.00992525/step, 29.5221 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39292000 1850.6501 10609.3532 6891.5423 93.3833 -81631.1952 579.6444 0.0000 0.0000 24392.8703 -37213.7515 309.9878 -61606.6219 -37034.3223 308.9230 121.4322 144.1984 348504.7723 9.7018 9.1916 LDB: ============= START OF LOAD BALANCING ============== 5825.79 LDB: ============== END OF LOAD BALANCING =============== 5825.79 LDB: =============== DONE WITH MIGRATION ================ 5825.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5826.18 LDB: Largest compute 2463 load 0.042531 is 12.9% of average load 0.329211 LDB: Average compute 0.012512 is 3.8% of average load 0.329211 LDB: TIME 5826.18 LOAD: AVG 0.329211 MAX 0.352948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5826.18 LOAD: AVG 0.329211 MAX 0.352948 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5826.19 LOAD: AVG 0.329211 MAX 0.348043 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5826.19 LDB: =============== DONE WITH MIGRATION ================ 5826.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39292500 43.47 397.599 1.99895 397.599 254.375 223.569 1.99895 223.569 -44.5002 GPRESSURE: 39292500 129.23 423.385 -110.163 375.371 113.41 344.741 -191.918 128.289 47.903 PRESSAVG: 39292500 -20.8478 -11.8978 50.761 -11.8978 44.2037 34.4921 50.761 34.4921 1.26311 GPRESSAVG: 39292500 -19.4774 -12.3394 51.38 -11.2066 42.4181 34.1935 51.0468 35.5971 1.70057 TIMING: 39292500 CPU: 5827.53, 0.00985249/step Wall: 5827.53, 0.00985249/step, 29.3043 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39292500 1882.9894 10446.3553 6863.3273 90.8137 -81423.4957 547.8118 0.0000 0.0000 24285.5444 -37306.6537 308.6239 -61592.1982 -37138.7042 310.6432 84.4482 96.8475 350004.8675 8.2063 8.2138 PRESSURE: 39293000 61.5876 155.659 92.3831 155.659 388.95 157.953 92.3831 157.953 -96.8978 GPRESSURE: 39293000 -5.91343 182.439 219.371 154.658 371.065 124.916 150.684 100.004 -32.8624 PRESSAVG: 39293000 -15.1916 -42.6903 -22.5802 -42.6903 -8.45474 3.55019 -22.5802 3.55019 1.39382 GPRESSAVG: 39293000 -15.5773 -42.1568 -23.1714 -43.1871 -8.94323 4.12644 -22.8911 2.28945 0.473989 TIMING: 39293000 CPU: 5832.45, 0.00984529/step Wall: 5832.45, 0.00984529/step, 29.2815 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39293000 1923.4424 10321.5237 6818.0682 95.6614 -81473.4700 515.7871 0.0000 0.0000 24525.6431 -37273.3441 311.6751 -61798.9872 -37082.1632 309.4945 117.8799 110.7630 350393.6736 -7.4175 -8.0155 PRESSURE: 39293500 236.512 -572.829 26.6033 -572.829 -98.3001 -354.941 26.6033 -354.941 116.94 GPRESSURE: 39293500 280.999 -556.765 61.4209 -503.981 -48.645 -286.326 170.688 -281.316 107.43 PRESSAVG: 39293500 20.4268 -39.1491 -37.6726 -39.1491 -74.574 -8.71035 -37.6726 -8.71035 10.2633 GPRESSAVG: 39293500 20.4012 -40.9573 -38.2886 -40.5672 -74.2237 -10.0348 -37.6028 -8.89069 10.3803 TIMING: 39293500 CPU: 5837.33, 0.00975287/step Wall: 5837.33, 0.00975287/step, 29.0053 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39293500 1891.7030 10515.3298 6829.6495 91.3675 -81672.2582 821.2238 0.0000 0.0000 24284.4383 -37238.5464 308.6098 -61522.9847 -37060.2567 310.0715 85.0506 113.2615 349383.5982 -14.6279 -14.4807 LDB: ============= START OF LOAD BALANCING ============== 5841.48 LDB: ============== END OF LOAD BALANCING =============== 5841.48 LDB: =============== DONE WITH MIGRATION ================ 5841.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5841.88 LDB: Largest compute 2695 load 0.042785 is 12.9% of average load 0.332385 LDB: Average compute 0.012511 is 3.8% of average load 0.332385 LDB: TIME 5841.89 LOAD: AVG 0.332385 MAX 0.365375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5841.89 LOAD: AVG 0.332385 MAX 0.365375 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5841.89 LOAD: AVG 0.332385 MAX 0.351854 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5841.89 LDB: =============== DONE WITH MIGRATION ================ 5841.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39294000 -264.067 -184.644 373.246 -184.644 -513.503 -4.72578 373.246 -4.72578 -347.536 GPRESSURE: 39294000 -208.075 -144.916 495.073 39.6536 -397.586 121.08 274.274 -173.988 -425.358 PRESSAVG: 39294000 21.6297 -11.7068 -26.4958 -11.7068 -20.8394 9.29083 -26.4958 9.29083 -15.0038 GPRESSAVG: 39294000 21.1168 -10.7646 -27.1771 -12.7793 -22.1859 10.3734 -27.4513 10.1079 -14.7209 TIMING: 39294000 CPU: 5842.27, 0.00987065/step Wall: 5842.27, 0.00987065/step, 29.3542 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39294000 1869.6527 10392.0720 6878.2486 94.5264 -81706.3464 634.7436 0.0000 0.0000 24079.3322 -37757.7710 306.0033 -61837.1032 -37594.1109 308.6839 -375.0353 -343.6731 349382.2651 -4.7378 -5.2633 PRESSURE: 39294500 560.418 -122.845 -81.3068 -122.845 431.576 -13.6574 -81.3068 -13.6574 307.739 GPRESSURE: 39294500 510.065 -49.1718 -31.7033 17.1638 492.462 62.3541 -138.822 -68.4696 381.573 PRESSAVG: 39294500 -19.6333 -41.4292 20.9641 -41.4292 -6.87949 -24.9555 20.9641 -24.9555 1.43995 GPRESSAVG: 39294500 -20.358 -41.4728 19.7333 -38.8528 -6.25505 -26.1007 21.7801 -23.2009 2.32967 TIMING: 39294500 CPU: 5847.16, 0.00978133/step Wall: 5847.16, 0.00978133/step, 29.0872 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39294500 1821.9285 10319.9438 6814.3678 94.4712 -81754.0487 665.3432 0.0000 0.0000 24274.1434 -37763.8507 308.4790 -62037.9941 -37580.2777 307.7908 433.2441 461.3666 349044.1961 -8.3576 -8.0945 WRITING COORDINATES TO DCD FILE AT STEP 39295000 WRITING COORDINATES TO RESTART FILE AT STEP 39295000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39295000 197.082 37.1021 164.483 37.1021 415.885 -367.463 164.483 -367.463 249.389 GPRESSURE: 39295000 264.295 89.7523 117.131 53.096 384.01 -452.963 123.484 -477.276 309.063 PRESSAVG: 39295000 23.9086 -14.432 21.3102 -14.432 -83.7415 -1.52369 21.3102 -1.52369 -7.91452 GPRESSAVG: 39295000 22.2979 -14.5451 20.687 -14.6572 -83.3039 -2.26227 22.4662 -1.09479 -8.84719 TIMING: 39295000 CPU: 5852.02, 0.0097264/step Wall: 5852.02, 0.0097264/step, 28.9225 hours remaining, 3806.250000 MB of memory 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 1933.1259 10428.0747 6880.8485 83.1327 -81636.6935 677.7366 0.0000 0.0000 24361.8208 -37271.9543 309.5932 -61633.7750 -37094.9539 309.5355 287.4523 319.1225 349143.1583 -22.5825 -23.2844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39295000 WRITING VELOCITIES TO RESTART FILE AT STEP 39295000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5857.11 LDB: ============== END OF LOAD BALANCING =============== 5857.11 LDB: =============== DONE WITH MIGRATION ================ 5857.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5857.5 LDB: Largest compute 100 load 0.043382 is 13.1% of average load 0.330805 LDB: Average compute 0.012504 is 3.8% of average load 0.330805 LDB: TIME 5857.51 LOAD: AVG 0.330805 MAX 0.356473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5857.51 LOAD: AVG 0.330805 MAX 0.356473 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5857.51 LOAD: AVG 0.330805 MAX 0.350443 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5857.51 LDB: =============== DONE WITH MIGRATION ================ 5857.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39295500 390.131 -194.923 138.516 -194.923 333.319 -224.24 138.516 -224.24 140.746 GPRESSURE: 39295500 420.492 -199.889 221.456 -154.683 404.065 -89.7522 164.113 -71.4003 56.0276 PRESSAVG: 39295500 93.9952 10.9561 -18.2057 10.9561 -92.1479 -28.6452 -18.2057 -28.6452 19.5257 GPRESSAVG: 39295500 92.8392 11.2181 -17.9094 8.47161 -91.5872 -27.3467 -20.2793 -30.0174 20.1025 TIMING: 39295500 CPU: 5856.88, 0.00972716/step Wall: 5856.88, 0.00972716/step, 28.9234 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39295500 1895.0057 10452.4565 6860.0517 85.9776 -81601.5270 700.4518 0.0000 0.0000 24602.1316 -37005.4521 312.6471 -61607.5837 -36821.9604 311.0877 288.0653 293.5283 349019.8960 7.1243 7.1182 PRESSURE: 39296000 -13.3059 19.3864 -97.7642 19.3864 88.9951 48.7096 -97.7642 48.7096 -478.562 GPRESSURE: 39296000 73.7649 -69.0266 -55.7317 -95.8605 52.8426 -83.3144 -112.108 -66.6807 -458.627 PRESSAVG: 39296000 107.001 34.4579 17.929 34.4579 -97.8954 -19.1236 17.929 -19.1236 26.917 GPRESSAVG: 39296000 106.633 35.1846 17.0995 33.6267 -98.1109 -20.1363 17.8371 -22.7623 26.1314 TIMING: 39296000 CPU: 5861.75, 0.00974351/step Wall: 5861.75, 0.00974351/step, 28.9707 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39296000 1892.9970 10401.7574 6862.9348 81.5073 -81513.0505 507.2736 0.0000 0.0000 24448.7115 -37317.8689 310.6974 -61766.5804 -37131.9438 309.6045 -134.2909 -110.6731 349433.8413 12.0075 11.5511 PRESSURE: 39296500 -11.7671 -156.6 -171.661 -156.6 657.02 16.8321 -171.661 16.8321 118.305 GPRESSURE: 39296500 23.1631 -96.6673 -233.263 -64.5196 536.391 -54.737 -206.19 78.6106 304.54 PRESSAVG: 39296500 43.745 -86.9855 5.6896 -86.9855 -46.1889 19.0166 5.6896 19.0166 -0.00966683 GPRESSAVG: 39296500 43.6264 -86.4978 4.19181 -86.926 -45.6582 18.0808 5.6025 22.3128 -0.825731 TIMING: 39296500 CPU: 5866.63, 0.00975124/step Wall: 5866.63, 0.00975124/step, 28.9923 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39296500 1965.6607 10471.4185 6785.0982 84.6017 -81894.9172 832.7260 0.0000 0.0000 24415.2968 -37340.1153 310.2728 -61755.4121 -37169.8220 309.8823 254.5192 288.0314 348329.4600 -0.8178 -0.9525 LDB: ============= START OF LOAD BALANCING ============== 5872.73 LDB: ============== END OF LOAD BALANCING =============== 5872.73 LDB: =============== DONE WITH MIGRATION ================ 5872.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5873.12 LDB: Largest compute 78 load 0.044578 is 13.5% of average load 0.329756 LDB: Average compute 0.012477 is 3.8% of average load 0.329756 LDB: TIME 5873.12 LOAD: AVG 0.329756 MAX 0.353292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5873.13 LOAD: AVG 0.329756 MAX 0.353292 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5873.13 LOAD: AVG 0.329756 MAX 0.348941 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5873.13 LDB: =============== DONE WITH MIGRATION ================ 5873.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 39297000 285.56 -306.637 32.3617 -306.637 13.2982 -125.903 32.3617 -125.903 66.5358 GPRESSURE: 39297000 175.804 -31.9747 80.3025 -261.546 213.263 -112.921 29.9067 7.64908 75.8823 PRESSAVG: 39297000 11.3075 -7.30758 6.23491 -7.30758 49.1017 24.0566 6.23491 24.0566 16.5171 GPRESSAVG: 39297000 11.8127 -5.03611 5.70452 -6.68239 47.7132 25.4978 7.01288 23.3253 18.8502 TIMING: 39297000 CPU: 5871.53, 0.00979058/step Wall: 5871.53, 0.00979058/step, 29.108 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39297000 1932.0531 10453.6629 6901.7353 95.4364 -81650.1667 651.9172 0.0000 0.0000 24510.4511 -37104.9107 311.4820 -61615.3617 -36921.5390 310.6779 121.7982 154.9830 351080.0491 25.6421 26.1254 PRESSURE: 39297500 -98.0738 230.78 188.563 230.78 314.157 37.8193 188.563 37.8193 214.755 GPRESSURE: 39297500 -78.1434 96.9952 266.098 228.566 325.755 48.6215 124.876 62.8335 190.614 PRESSAVG: 39297500 44.9216 18.7207 -50.318 18.7207 -44.9416 0.638002 -50.318 0.638002 13.3414 GPRESSAVG: 39297500 45.874 17.0815 -48.6652 21.0283 -44.6191 1.45736 -51.4046 -0.129194 12.5623 TIMING: 39297500 CPU: 5876.4, 0.00974456/step Wall: 5876.4, 0.00974456/step, 28.9698 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39297500 1867.7364 10568.9086 6915.7369 82.0522 -81519.6553 644.5769 0.0000 0.0000 24371.4281 -37069.2160 309.7153 -61440.6442 -36892.8930 310.3660 143.6126 146.0751 349225.1627 4.4405 4.6057 PRESSURE: 39298000 304.65 -168.988 -81.9916 -168.988 -122.427 377.938 -81.9916 377.938 -90.8576 GPRESSURE: 39298000 289.055 -129.184 19.3045 -72.2866 -215.471 252.384 -286.493 253.095 30.3429 PRESSAVG: 39298000 -7.55137 22.7884 50.1582 22.7884 19.2171 10.615 50.1582 10.615 15.4089 GPRESSAVG: 39298000 -8.83711 22.3772 49.9583 21.995 18.4504 8.75082 47.9999 12.2554 15.4514 TIMING: 39298000 CPU: 5881.28, 0.00976375/step Wall: 5881.28, 0.00976375/step, 29.0255 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39298000 1902.4395 10451.9145 6919.1823 91.1045 -81568.5625 522.3688 0.0000 0.0000 24197.3546 -37484.1984 307.5031 -61681.5530 -37312.8076 309.9965 30.4552 34.6422 349111.7664 9.0249 8.3549 PRESSURE: 39298500 -276.43 236.321 -99.7134 236.321 -12.0546 -371.455 -99.7134 -371.455 488.638 GPRESSURE: 39298500 -192.309 226.744 76.9552 110.702 87.5726 -290.643 -13.4831 -264.749 291.503 PRESSAVG: 39298500 65.2242 7.30871 -35.3249 7.30871 -36.4502 -12.3758 -35.3249 -12.3758 14.0342 GPRESSAVG: 39298500 64.0095 7.38132 -38.072 5.1366 -35.4286 -13.0242 -34.3102 -12.5904 14.0741 TIMING: 39298500 CPU: 5886.18, 0.0098026/step Wall: 5886.18, 0.00980259/step, 29.1396 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39298500 1915.3160 10487.0057 6846.1103 85.3631 -81375.0849 750.3073 0.0000 0.0000 24095.2203 -37195.7621 306.2052 -61290.9824 -37020.9653 309.0322 66.7177 62.2558 349997.7764 14.2694 14.2183 LDB: ============= START OF LOAD BALANCING ============== 5888.38 LDB: ============== END OF LOAD BALANCING =============== 5888.38 LDB: =============== DONE WITH MIGRATION ================ 5888.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5888.78 LDB: Largest compute 78 load 0.043463 is 13.1% of average load 0.330531 LDB: Average compute 0.012477 is 3.8% of average load 0.330531 LDB: TIME 5888.78 LOAD: AVG 0.330531 MAX 0.359776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5888.78 LOAD: AVG 0.330531 MAX 0.359776 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5888.78 LOAD: AVG 0.330531 MAX 0.350043 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5888.79 LDB: =============== DONE WITH MIGRATION ================ 5888.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39299000 688.336 -116.021 -17.2364 -116.021 83.8936 -18.5791 -17.2364 -18.5791 -472.223 GPRESSURE: 39299000 582.222 -173.413 67.0396 -186.69 118.225 183.949 -68.2377 -29.3402 -357.963 PRESSAVG: 39299000 75.6057 -2.75106 27.5895 -2.75106 -72.665 -14.1982 27.5895 -14.1982 -3.95113 GPRESSAVG: 39299000 77.1731 -4.54725 26.9753 -1.84141 -71.3672 -15.226 26.3227 -12.1432 -5.51922 TIMING: 39299000 CPU: 5891.07, 0.00977098/step Wall: 5891.07, 0.00977099/step, 29.0443 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39299000 1864.0370 10512.9999 6868.1888 91.1227 -81275.3360 519.4759 0.0000 0.0000 24455.6350 -36963.8766 310.7854 -61419.5117 -36788.7606 310.0968 100.0021 114.1613 351050.3969 -0.3368 0.0956 PRESSURE: 39299500 175.056 33.064 125.987 33.064 -221.672 -254.59 125.987 -254.59 215.485 GPRESSURE: 39299500 218.921 -22.221 331.432 -60.4148 -333.148 -295.235 82.7878 -70.3798 332.77 PRESSAVG: 39299500 77.1556 -29.3291 5.13783 -29.3291 -99.8787 -38.0233 5.13783 -38.0233 -28.2978 GPRESSAVG: 39299500 74.733 -29.7426 4.21103 -30.0529 -99.6883 -37.63 4.46491 -36.7435 -28.0105 TIMING: 39299500 CPU: 5895.92, 0.00971525/step Wall: 5895.92, 0.00971525/step, 28.8772 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39299500 1878.2511 10460.0601 6890.1863 90.9321 -81231.6472 307.3533 0.0000 0.0000 24303.6081 -37301.2563 308.8534 -61604.8644 -37117.7695 310.2284 56.2895 72.8473 350023.8483 -17.0070 -17.6553 PRESSURE: 39300000 317.601 218.035 -233.281 218.035 282.456 159.337 -233.281 159.337 140.223 GPRESSURE: 39300000 368.191 71.5558 -171.544 150.716 252.21 111.59 -306.198 112.183 108.644 PRESSAVG: 39300000 -18.0975 -20.8183 -3.37141 -20.8183 34.5558 3.19527 -3.37141 3.19527 9.98002 GPRESSAVG: 39300000 -18.0006 -21.3246 -4.82737 -20.6192 33.1256 4.24317 -6.04554 3.25747 9.36786 TIMING: 39300000 CPU: 5900.82, 0.00979456/step Wall: 5900.82, 0.00979456/step, 29.1116 hours remaining, 3806.250000 MB of memory 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 1948.6463 10326.2379 6902.4515 82.2415 -81412.8022 616.9337 0.0000 0.0000 24433.4291 -37102.8623 310.5032 -61536.2914 -36938.5262 309.5539 246.7598 243.0150 349645.6855 8.8128 8.1643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39300000 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 LDB: ============= START OF LOAD BALANCING ============== 5904 LDB: ============== END OF LOAD BALANCING =============== 5904 LDB: =============== DONE WITH MIGRATION ================ 5904 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5904.4 LDB: Largest compute 78 load 0.045002 is 13.6% of average load 0.330235 LDB: Average compute 0.012496 is 3.8% of average load 0.330235 LDB: TIME 5904.4 LOAD: AVG 0.330235 MAX 0.366479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5904.4 LOAD: AVG 0.330235 MAX 0.366479 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5904.4 LOAD: AVG 0.330235 MAX 0.348757 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5904.41 LDB: =============== DONE WITH MIGRATION ================ 5904.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39300500 121.206 54.1293 -36.5954 54.1293 206.566 220.29 -36.5954 220.29 208.479 GPRESSURE: 39300500 181.899 -146.357 42.6605 56.5317 109.927 172.276 -100.579 203.896 366.667 PRESSAVG: 39300500 35.6225 -25.4353 21.378 -25.4353 -38.9984 10.5207 21.378 10.5207 -6.11908 GPRESSAVG: 39300500 35.0331 -26.0718 20.5337 -26.1596 -39.8595 10.8472 22.9309 9.63414 -5.77144 TIMING: 39300500 CPU: 5905.72, 0.0097953/step Wall: 5905.72, 0.0097953/step, 29.1124 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39300500 1882.2163 10472.0063 6874.4373 102.1154 -81452.4269 602.3932 0.0000 0.0000 24387.5172 -37131.7411 309.9197 -61519.2583 -36943.3740 310.4320 178.7503 219.4977 350393.6512 -3.1650 -3.5326 PRESSURE: 39301000 -179.524 70.1027 -126.181 70.1027 272.67 -386.357 -126.181 -386.357 474.272 GPRESSURE: 39301000 -77.4559 127.247 3.54855 271.519 204.955 -232.867 -71.3748 -332.675 534.317 PRESSAVG: 39301000 -10.8446 -15.9841 -44.3163 -15.9841 -65.2362 -31.1958 -44.3163 -31.1958 0.449738 GPRESSAVG: 39301000 -11.3569 -18.2294 -42.714 -16.7569 -64.547 -31.9232 -45.1062 -32.5245 2.58197 TIMING: 39301000 CPU: 5910.6, 0.00975691/step Wall: 5910.6, 0.00975691/step, 28.997 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39301000 1895.8008 10440.4978 6900.8623 103.5283 -81579.1629 617.6190 0.0000 0.0000 24369.8551 -37250.9997 309.6953 -61620.8548 -37080.9206 309.4153 189.1397 220.6056 350136.6343 -25.2104 -24.4407 PRESSURE: 39301500 103.866 62.5493 -206.082 62.5493 -824.08 -273.695 -206.082 -273.695 -86.8343 GPRESSURE: 39301500 38.8517 70.3092 -204.377 83.5807 -683.701 -234.21 -148.546 -317.198 -129.174 PRESSAVG: 39301500 1.76055 -62.9667 -20.1256 -62.9667 -11.9734 -12.5525 -20.1256 -12.5525 12.9504 GPRESSAVG: 39301500 1.70234 -62.4852 -20.6454 -63.2669 -11.1199 -11.7654 -20.1168 -11.0801 11.4603 TIMING: 39301500 CPU: 5915.46, 0.00972047/step Wall: 5915.46, 0.00972047/step, 28.8873 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39301500 1937.4893 10509.4926 6890.7629 96.6058 -81444.5067 648.4333 0.0000 0.0000 24273.7958 -37087.9269 308.4746 -61361.7228 -36911.9558 310.3038 -269.0160 -258.0079 350369.7773 0.9125 0.6809 LDB: ============= START OF LOAD BALANCING ============== 5919.59 LDB: ============== END OF LOAD BALANCING =============== 5919.59 LDB: =============== DONE WITH MIGRATION ================ 5919.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5919.99 LDB: Largest compute 78 load 0.043693 is 13.2% of average load 0.331295 LDB: Average compute 0.012423 is 3.7% of average load 0.331295 LDB: TIME 5919.99 LOAD: AVG 0.331295 MAX 0.35954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5919.99 LOAD: AVG 0.331295 MAX 0.35954 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5919.99 LOAD: AVG 0.331295 MAX 0.350921 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5919.99 LDB: =============== DONE WITH MIGRATION ================ 5920 Info: useSync: 1 useProxySync: 0 PRESSURE: 39302000 696.539 167.553 251.878 167.553 118.889 317.969 251.878 317.969 -180.244 GPRESSURE: 39302000 757.239 165.427 239.833 202.47 208.469 173.052 329.677 253.175 -248.738 PRESSAVG: 39302000 38.1523 -15.7996 9.09634 -15.7996 -44.7948 36.0818 9.09634 36.0818 30.3471 GPRESSAVG: 39302000 37.9189 -16.4873 8.42727 -16.5469 -45.3637 33.7021 11.1032 37.743 29.8888 TIMING: 39302000 CPU: 5920.33, 0.00974778/step Wall: 5920.33, 0.00974778/step, 28.9671 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39302000 1927.3200 10413.3653 6835.7298 87.9059 -81396.8905 592.8629 0.0000 0.0000 24572.6815 -36967.0250 312.2728 -61539.7066 -36799.7726 310.4489 211.7276 238.9901 350404.6955 7.9016 7.4813 PRESSURE: 39302500 -175.569 72.0842 72.2863 72.0842 -775.677 16.1135 72.2863 16.1135 -529.359 GPRESSURE: 39302500 -163.439 32.1271 58.5803 26.2354 -690.416 5.75339 160.569 244.324 -545.343 PRESSAVG: 39302500 28.3806 -62.4427 -66.095 -62.4427 -69.8704 16.3809 -66.095 16.3809 -6.78627 GPRESSAVG: 39302500 26.0928 -62.7352 -66.9839 -61.5357 -69.2079 16.468 -66.6439 16.4088 -7.35209 TIMING: 39302500 CPU: 5925.2, 0.00974255/step Wall: 5925.2, 0.00974255/step, 28.9503 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39302500 1901.7885 10418.1840 6861.1834 82.4934 -81282.0781 577.5938 0.0000 0.0000 24246.0394 -37194.7957 308.1218 -61440.8350 -37020.6448 311.2985 -493.5348 -466.3992 352166.2482 -16.0920 -16.8224 PRESSURE: 39303000 44.7725 170 -50.9878 170 -315.14 86.3605 -50.9878 86.3605 -25.9963 GPRESSURE: 39303000 178.3 3.07974 -45.2002 7.0153 -370.547 116.356 -216.475 -91.5287 -9.76942 PRESSAVG: 39303000 47.9721 -56.9937 -43.0573 -56.9937 -56.2455 20.0872 -43.0573 20.0872 19.042 GPRESSAVG: 39303000 46.517 -56.1566 -44.3323 -57.5458 -55.3641 21.5065 -42.9935 20.4423 18.3725 TIMING: 39303000 CPU: 5930.08, 0.00974543/step Wall: 5930.08, 0.00974543/step, 28.9575 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39303000 1888.6343 10472.5834 6823.6648 84.8171 -81485.3483 694.1135 0.0000 0.0000 24217.0283 -37304.5069 307.7531 -61521.5352 -37117.8776 309.1313 -98.7878 -67.3391 350385.1919 3.5895 3.1751 LDB: ============= START OF LOAD BALANCING ============== 5935.19 LDB: ============== END OF LOAD BALANCING =============== 5935.19 LDB: =============== DONE WITH MIGRATION ================ 5935.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5935.58 LDB: Largest compute 78 load 0.043194 is 13.1% of average load 0.328827 LDB: Average compute 0.012428 is 3.8% of average load 0.328827 LDB: TIME 5935.58 LOAD: AVG 0.328827 MAX 0.357317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5935.59 LOAD: AVG 0.328827 MAX 0.357317 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5935.59 LOAD: AVG 0.328827 MAX 0.348384 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5935.59 LDB: =============== DONE WITH MIGRATION ================ 5935.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 39303500 -146.202 235.524 -325.507 235.524 -525.188 229.548 -325.507 229.548 44.9398 GPRESSURE: 39303500 -164.547 278.48 -302.933 -38.4134 -446.905 307 -523.925 273.524 30.5539 PRESSAVG: 39303500 12.8181 -44.4848 -59.8615 -44.4848 -51.5179 1.40806 -59.8615 1.40806 1.38371 GPRESSAVG: 39303500 15.6313 -45.974 -58.7993 -44.1647 -51.9424 0.466837 -61.583 1.35318 0.425995 TIMING: 39303500 CPU: 5934.98, 0.00980374/step Wall: 5934.98, 0.00980374/step, 29.1294 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39303500 1914.3472 10419.5443 6867.7265 91.9785 -81187.7862 439.5797 0.0000 0.0000 24228.5258 -37226.0843 307.8993 -61454.6101 -37049.6580 308.9299 -208.8168 -193.6325 351629.0978 -12.4387 -11.9617 PRESSURE: 39304000 75.4032 11.2351 -116.577 11.2351 -122.439 -173.946 -116.577 -173.946 -245.075 GPRESSURE: 39304000 187.058 -21.4373 -29.3533 187.234 -152.342 -249.71 -78.7977 -13.5567 -233.426 PRESSAVG: 39304000 17.6236 26.0238 -30.2247 26.0238 -30.1086 46.9167 -30.2247 46.9167 0.903463 GPRESSAVG: 39304000 17.3217 25.36 -30.9771 24.1007 -29.1324 46.8323 -29.7003 45.3094 -0.482653 TIMING: 39304000 CPU: 5939.9, 0.00984577/step Wall: 5939.9, 0.00984577/step, 29.2529 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39304000 1878.7780 10355.4534 6863.0427 99.0389 -81404.0554 672.3586 0.0000 0.0000 24440.8717 -37094.5120 310.5978 -61535.3838 -36915.0578 309.6588 -97.3701 -66.2368 350858.8034 -3.8605 -4.0978 PRESSURE: 39304500 -542.513 54.9854 289.108 54.9854 -290.698 -67.5219 289.108 -67.5219 131.97 GPRESSURE: 39304500 -591.618 30.4363 257.397 -82.3009 -284.587 -108.757 414.536 -62.7427 243.985 PRESSAVG: 39304500 45.3998 -2.36509 -3.77073 -2.36509 0.439128 -19.5101 -3.77073 -19.5101 19.9979 GPRESSAVG: 39304500 46.0201 -3.47178 -4.12843 -2.13978 -0.371386 -19.9445 -2.84356 -19.6214 20.2541 TIMING: 39304500 CPU: 5944.81, 0.00982663/step Wall: 5944.81, 0.00982663/step, 29.1946 hours remaining, 3806.250000 MB of memory in use. ENERGY: 39304500 1921.5758 10481.9460 6863.9450 107.8417 -81465.5275 575.4059 0.0000 0.0000 24502.5153 -37012.2979 311.3812 -61514.8131 -36832.5873 311.1018 -233.7468 -210.7402 350539.7880 21.9456 21.9676 LDB: ============= START OF LOAD BALANCING ============== 5950.93 LDB: ============== END OF LOAD BALANCING =============== 5950.93 LDB: =============== DONE WITH MIGRATION ================ 5950.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5951.32 LDB: Largest compute 78 load 0.048776 is 14.7% of average load 0.331486 LDB: Average compute 0.012495 is 3.8% of average load 0.331486 LDB: TIME 5951.32 LOAD: AVG 0.331486 MAX 0.365175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3806.25 MB LDB: TIME 5951.32 LOAD: AVG 0.331486 MAX 0.365175 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: TIME 5951.33 LOAD: AVG 0.331486 MAX 0.351194 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3806.25 MB LDB: ============== END OF LOAD BALANCING =============== 5951.33 LDB: =============== DONE WITH MIGRATION ================ 5951.33 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 256.395 -85.2932 7.4248 -85.2932 397.393 -165.096 7.4248 -165.096 620.227 GPRESSURE: 39305000 378.736 -94.6097 82.002 -189.563 478.981 -153.871 40.685 -75.7105 539.634 PRESSAVG: 39305000 -52.605 -29.0041 12.3756 -29.0041 9.52414 4.48147 12.3756 4.48147 -10.2811 GPRESSAVG: 39305000 -52.8757 -27.7584 13.5357 -29.1535 11.6957 5.18177 10.3991 4.81275 -10.6498 TIMING: 39305000 CPU: 5949.74, 0.00984713/step Wall: 5949.74, 0.00984713/step, 29.2542 hours remaining, 3812.250000 MB of memory 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 1904.5393 10437.9681 6852.2289 96.1200 -81597.6712 705.7969 0.0000 0.0000 24229.2170 -37371.8010 307.9080 -61601.0180 -37201.5874 310.0840 424.6715 465.7836 348702.8451 -17.7873 -17.2766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39305000 PRESSURE: 39305500 -292.905 -69.913 39.7924 -69.913 491.121 -307.396 39.7924 -307.396 508.925 GPRESSURE: 39305500 -93.4154 -179.906 92.6934 -127.859 413.694 -225.015 190.219 -304.46 462.382 PRESSAVG: 39305500 -7.73471 -0.0622401 -5.6613 -0.0622401 5.26452 -16.8815 -5.6613 -16.8815 -54.4098 GPRESSAVG: 39305500 -8.65855 -1.08992 -6.01307 -2.61462 6.28685 -15.3883 -5.54087 -16.8933 -54.251 TIMING: 39305500 CPU: 5954.66, 0.0098506/step Wall: 5954.66, 0.0098506/step, 29.2631 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39305500 1872.7015 10536.4867 6809.6252 93.1332 -81401.6798 655.9867 0.0000 0.0000 24374.0266 -37059.7198 309.7483 -61433.7464 -36889.7746 309.6810 235.7137 260.8870 351229.5255 -18.9600 -18.8742 PRESSURE: 39306000 24.0093 -21.117 -18.1847 -21.117 -121.045 180.084 -18.1847 180.084 307.682 GPRESSURE: 39306000 166.072 93.2671 -14.7232 130.928 -163.38 106.678 -45.6711 93.892 247.557 PRESSAVG: 39306000 5.26734 -52.8351 -6.62423 -52.8351 15.2415 55.859 -6.62423 55.859 3.33677 GPRESSAVG: 39306000 5.07318 -51.3046 -5.94045 -51.3017 16.4395 55.7159 -4.28237 57.83 2.87925 TIMING: 39306000 CPU: 5959.59, 0.00985373/step Wall: 5959.59, 0.00985373/step, 29.2711 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39306000 1942.1360 10561.2971 6776.8682 86.8529 -81059.4717 451.2330 0.0000 0.0000 24314.2798 -36926.8047 308.9890 -61241.0844 -36754.2646 310.1735 70.2156 83.4163 350809.1198 7.9485 8.1306 PRESSURE: 39306500 12.8512 -223.33 -90.31 -223.33 -311.09 233.032 -90.31 233.032 -412.664 GPRESSURE: 39306500 22.5322 -245.618 -121.615 -225.898 -310.306 181.651 -13.7409 142.819 -411.745 PRESSAVG: 39306500 70.4312 -37.687 45.4156 -37.687 -23.6444 -4.4139 45.4156 -4.4139 13.5217 GPRESSAVG: 39306500 68.7411 -37.6698 45.29 -39.0613 -25.8813 -2.95792 44.3254 -3.39885 14.1758 TIMING: 39306500 CPU: 5964.59, 0.00999464/step Wall: 5964.59, 0.00999464/step, 29.6882 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39306500 1909.9709 10465.4635 6851.6424 78.7565 -81169.4363 409.1923 0.0000 0.0000 24084.7240 -37369.6867 306.0718 -61454.4107 -37202.9004 309.7015 -236.9678 -233.1728 349908.8943 20.1028 19.0119 LDB: ============= START OF LOAD BALANCING ============== 5966.78 LDB: ============== END OF LOAD BALANCING =============== 5966.78 LDB: =============== DONE WITH MIGRATION ================ 5966.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5967.18 LDB: Largest compute 2465 load 0.048083 is 14.6% of average load 0.329035 LDB: Average compute 0.012477 is 3.8% of average load 0.329035 LDB: TIME 5967.18 LOAD: AVG 0.329035 MAX 0.364685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3812.25 MB LDB: TIME 5967.18 LOAD: AVG 0.329035 MAX 0.364685 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3812.25 MB LDB: TIME 5967.18 LOAD: AVG 0.329035 MAX 0.3486 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3812.25 MB LDB: ============== END OF LOAD BALANCING =============== 5967.19 LDB: =============== DONE WITH MIGRATION ================ 5967.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39307000 405.045 15.0481 221.976 15.0481 -8.34924 -94.5092 221.976 -94.5092 -232.386 GPRESSURE: 39307000 692.414 93.3902 164.69 -36.7705 -215.88 3.30414 171.497 -51.7881 -218.187 PRESSAVG: 39307000 10.2361 -12.5675 -29.9298 -12.5675 13.0898 -52.3882 -29.9298 -52.3882 -22.1984 GPRESSAVG: 39307000 10.2386 -13.9622 -28.1325 -14.9564 13.601 -51.5936 -30.318 -52.5758 -20.4348 TIMING: 39307000 CPU: 5969.5, 0.00981641/step Wall: 5969.5, 0.00981641/step, 29.1575 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39307000 1916.3492 10458.1820 6871.9446 90.5534 -81411.5486 519.6344 0.0000 0.0000 24355.1607 -37199.7243 309.5086 -61554.8849 -37027.2339 309.5781 54.7698 86.1158 349575.4462 0.3758 1.1349 PRESSURE: 39307500 -72.1562 163.258 -82.671 163.258 -179.292 167.085 -82.671 167.085 -516.626 GPRESSURE: 39307500 -155.057 69.7183 17.2491 -38.9025 -135.078 79.9551 -302.208 65.7537 -505.027 PRESSAVG: 39307500 21.6739 0.408059 -11.4112 0.408059 43.5498 -50.2241 -11.4112 -50.2241 5.17353 GPRESSAVG: 39307500 22.1639 0.454533 -13.4991 1.63494 44.722 -49.6903 -11.4342 -48.924 4.71623 TIMING: 39307500 CPU: 5974.39, 0.00978525/step Wall: 5974.39, 0.00978525/step, 29.0635 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39307500 1873.1508 10418.5066 6894.8664 97.7720 -81230.3291 438.1520 0.0000 0.0000 24327.5028 -37180.3785 309.1571 -61507.8813 -37001.7217 309.3337 -256.0248 -265.0542 351214.3240 23.4657 23.8674 PRESSURE: 39308000 -648.766 -125.916 174.509 -125.916 71.6818 38.1976 174.509 38.1976 -580.507 GPRESSURE: 39308000 -571.885 31.3645 190.337 41.484 75.558 -25.2503 130.667 -64.0763 -636.068 PRESSAVG: 39308000 -2.61516 -20.2864 -3.88259 -20.2864 -13.9242 2.56068 -3.88259 2.56068 7.94402 GPRESSAVG: 39308000 -3.51482 -22.879 -3.29206 -19.827 -15.114 1.82084 -4.93833 2.29673 9.97859 TIMING: 39308000 CPU: 5979.27, 0.00975795/step Wall: 5979.27, 0.00975795/step, 28.9811 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39308000 1963.4734 10416.0723 6856.5353 90.6069 -81437.4153 552.1705 0.0000 0.0000 24367.9486 -37190.6082 309.6711 -61558.5568 -37017.9639 309.5865 -385.8637 -377.4652 349481.2377 -2.8651 -2.8834 LDB: ============= START OF LOAD BALANCING ============== 5982.43 LDB: ============== END OF LOAD BALANCING =============== 5982.43 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5982.43 LDB: ============= START OF LOAD BALANCING ============== 5982.82 LDB: Largest compute 78 load 0.047928 is 14.5% of average load 0.329751 LDB: Average compute 0.012489 is 3.8% of average load 0.329751 LDB: TIME 5982.82 LOAD: AVG 0.329751 MAX 0.372692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3812.25 MB LDB: TIME 5982.83 LOAD: AVG 0.329751 MAX 0.372692 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3812.25 MB LDB: TIME 5982.83 LOAD: AVG 0.329751 MAX 0.349329 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3812.25 MB LDB: ============== END OF LOAD BALANCING =============== 5982.83 LDB: =============== DONE WITH MIGRATION ================ 5982.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 39308500 165.057 -128.282 73.2134 -128.282 223.18 -349.919 73.2134 -349.919 347.884 GPRESSURE: 39308500 188.411 -135.025 57.2652 -240.419 231.827 -377.972 -57.3266 -237.869 406.36 PRESSAVG: 39308500 22.1772 -19.4273 -5.57881 -19.4273 -8.03962 22.2184 -5.57881 22.2184 14.0531 GPRESSAVG: 39308500 22.6268 -19.4564 -4.34764 -19.0453 -8.47318 23.1627 -6.02161 23.2674 13.5564 TIMING: 39308500 CPU: 5984.15, 0.00977485/step Wall: 5984.15, 0.00977485/step, 29.0299 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39308500 1855.5131 10322.4930 6815.8708 91.0871 -81403.2961 586.8338 0.0000 0.0000 24306.0122 -37425.4859 308.8840 -61731.4982 -37247.5919 309.3011 245.3736 275.5328 350353.8614 9.3969 9.2367 PRESSURE: 39309000 560.383 328.822 -133.8 328.822 688.374 -225.453 -133.8 -225.453 723.986 GPRESSURE: 39309000 591.764 293.423 -106.943 423.595 637.311 -150.975 -248.276 -287.183 838.321 PRESSAVG: 39309000 14.0455 -13.3424 -44.1386 -13.3424 27.8362 -24.3743 -44.1386 -24.3743 29.3312 GPRESSAVG: 39309000 15.1576 -12.0326 -45.8297 -11.6011 28.0152 -25.6207 -43.371 -24.518 30.0092 TIMING: 39309000 CPU: 5989.03, 0.00974668/step Wall: 5989.03, 0.00974668/step, 28.9449 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39309000 1837.5705 10241.8948 6843.0497 84.1600 -81631.2369 819.5865 0.0000 0.0000 24532.3277 -37272.6477 311.7600 -61804.9754 -37086.9605 309.3510 657.5812 689.1320 349380.0125 23.7376 24.3940 PRESSURE: 39309500 12.4074 -112.371 51.0326 -112.371 -100.243 163.103 51.0326 163.103 49.8488 GPRESSURE: 39309500 45.7839 -98.2318 31.2557 -200.86 -65.3396 293.675 174.122 -34.789 -19.4403 PRESSAVG: 39309500 -22.9799 31.092 -18.8533 31.092 23.599 27.3253 -18.8533 27.3253 -17.235 GPRESSAVG: 39309500 -23.0915 31.0916 -21.2997 31.6872 26.0932 29.5149 -18.8905 25.0747 -18.4329 TIMING: 39309500 CPU: 5993.87, 0.00968777/step Wall: 5993.87, 0.00968777/step, 28.7686 hours remaining, 3812.250000 MB of memory in use. ENERGY: 39309500 1884.0668 10568.8079 6818.3174 88.4161 -81191.4985 426.5363 0.0000 0.0000 24277.1385 -37128.2155 308.5170 -61405.3540 -36957.0266 309.7483 -12.6622 -12.9987 350351.3225 -5.5386 -5.1437 LDB: ============= START OF LOAD BALANCING ============== 5998.02 LDB: ============== END OF LOAD BALANCING =============== 5998.02 LDB: =============== DONE WITH MIGRATION ================ 5998.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5998.41 LDB: Largest compute 78 load 0.046010 is 14.0% of average load 0.329376 LDB: Average compute 0.012479 is 3.8% of average load 0.329376 LDB: TIME 5998.41 LOAD: AVG 0.329376 MAX 0.372552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3812.25 MB LDB: TIME 5998.42 LOAD: AVG 0.329376 MAX 0.372552 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3812.25 MB LDB: TIME 5998.42 LOAD: AVG 0.329376 MAX 0.348496 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3812.25 MB LDB: ============== END OF LOAD BALANCING =============== 5998.42 LDB: =============== DONE WITH MIGRATION ================ 5998.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39310000 199.089 -42.0025 96.9369 -42.0025 -397.126 96.8072 96.9369 96.8072 -207.936 GPRESSURE: 39310000 159.962 -185.256 83.0853 -30.3289 -238.37 123.002 189.149 20.6864 -217.531 PRESSAVG: 39310000 -26.7209 -19.2326 -11.9382 -19.2326 3.5804 9.98595 -11.9382 9.98595 -29.0583 GPRESSAVG: 39310000 -25.3628 -19.0464 -13.6345 -18.8194 4.27733 9.73675 -13.4215 9.82209 -27.9563 TIMING: 39310000 CPU: 5998.79, 0.00983604/step Wall: 5998.79, 0.00983604/step, 29.2076 hours remaining, 3818.250000 MB of memory 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 1924.5942 10438.9841 6861.1291 96.1306 -81207.9516 427.6695 0.0000 0.0000 24195.2542 -37264.1898 307.4764 -61459.4439 -37088.8607 309.9295 -135.3245 -98.6467 350148.8078 -17.3996 -16.3473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39310000 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: 39310500 769.761 -139.341 -83.6899 -139.341 499.047 115.34 -83.6899 115.34 566.49 GPRESSURE: 39310500 724.322 -281.212 6.09808 -107.128 465.189 113.642 -96.1615 34.7753 722.353 PRESSAVG: 39310500 -38.5669 -13.5083 -29.282 -13.5083 -36.3734 -23.1874 -29.282 -23.1874 -1.94914 GPRESSAVG: 39310500 -38.2104 -15.4266 -28.3394 -12.8836 -36.3357 -24.0394 -28.205 -22.9127 -1.13179 TIMING: 39310500 CPU: 6003.7, 0.00982397/step Wall: 6003.7, 0.00982397/step, 29.1704 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39310500 1930.6705 10439.1220 6845.2297 92.7296 -81844.5433 928.1461 0.0000 0.0000 24372.8938 -37235.7516 309.7339 -61608.6454 -37051.9022 309.5642 611.7660 637.2879 349932.0603 -25.6298 -25.2260 PRESSURE: 39311000 -149.604 -285.769 169.653 -285.769 -48.8564 -207.956 169.653 -207.956 34.8008 GPRESSURE: 39311000 -183.452 -274.554 133.858 -145.313 79.8008 -176.597 171.625 -329.006 -36.3221 PRESSAVG: 39311000 -25.1596 -13.8199 42.0447 -13.8199 -34.844 -3.32489 42.0447 -3.32489 -25.7674 GPRESSAVG: 39311000 -25.2307 -13.3246 41.9237 -15.6212 -35.4687 -4.05883 42.8184 -5.28044 -26.0828 TIMING: 39311000 CPU: 6008.62, 0.00982758/step Wall: 6008.62, 0.00982757/step, 29.1797 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39311000 1925.4879 10625.4203 6823.2086 85.4208 -81128.5968 331.4151 0.0000 0.0000 24572.8066 -36764.8376 312.2744 -61337.6442 -36580.1516 311.0378 -54.5534 -46.6579 349563.7944 -28.5903 -28.9274 LDB: ============= START OF LOAD BALANCING ============== 6013.73 LDB: ============== END OF LOAD BALANCING =============== 6013.73 LDB: =============== DONE WITH MIGRATION ================ 6013.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6014.12 LDB: Largest compute 2465 load 0.046040 is 13.9% of average load 0.330523 LDB: Average compute 0.012483 is 3.8% of average load 0.330523 LDB: TIME 6014.13 LOAD: AVG 0.330523 MAX 0.361431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3818.25 MB LDB: TIME 6014.13 LOAD: AVG 0.330523 MAX 0.361431 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3818.25 MB LDB: TIME 6014.13 LOAD: AVG 0.330523 MAX 0.349956 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3818.25 MB LDB: ============== END OF LOAD BALANCING =============== 6014.13 LDB: =============== DONE WITH MIGRATION ================ 6014.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 39311500 99.6722 59.6951 -273.96 59.6951 -124.507 306.719 -273.96 306.719 16.602 GPRESSURE: 39311500 218.081 -288.697 -212.81 124.909 -193.931 320.639 -204.627 275.325 17.3012 PRESSAVG: 39311500 27.7954 -64.1658 26.2815 -64.1658 -59.2968 -15.7322 26.2815 -15.7322 -1.10991 GPRESSAVG: 39311500 31.592 -64.4151 25.9399 -63.515 -59.9846 -14.1371 26.3924 -16.0022 -0.567055 TIMING: 39311500 CPU: 6013.52, 0.00980845/step Wall: 6013.52, 0.00980845/step, 29.1215 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39311500 1911.3221 10589.4055 6907.0709 79.6926 -81287.5001 552.4506 0.0000 0.0000 24549.7111 -36697.8473 311.9809 -61247.5585 -36521.2424 312.4894 -2.7442 13.8171 350860.4474 -10.8704 -9.6532 PRESSURE: 39312000 -160.435 121.215 -5.05118 121.215 -635.831 25.123 -5.05118 25.123 -673.72 GPRESSURE: 39312000 -154.13 159.896 -27.9251 102.728 -556.955 113.697 27.5699 -15.4192 -724.362 PRESSAVG: 39312000 49.1772 -9.87262 26.5906 -9.87262 -92.6556 75.7257 26.5906 75.7257 -3.34946 GPRESSAVG: 39312000 50.9437 -8.9946 28.0437 -9.40137 -91.7496 75.6272 24.9996 75.1489 -3.03332 TIMING: 39312000 CPU: 6018.39, 0.00974634/step Wall: 6018.39, 0.00974634/step, 28.9358 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39312000 1882.5342 10524.1718 6869.8794 91.9101 -81102.6738 377.9470 0.0000 0.0000 24654.1197 -36702.1117 313.3078 -61356.2314 -36517.7394 311.4035 -489.9953 -478.4820 351752.0028 -15.6093 -14.6131 PRESSURE: 39312500 -102.314 228.443 162.661 228.443 197.676 34.5688 162.661 34.5688 -428.891 GPRESSURE: 39312500 -10.7098 215.887 5.98386 264.442 162.032 -54.9496 114.138 -32.1132 -356.19 PRESSAVG: 39312500 -22.0137 -3.85003 28.7876 -3.85003 8.57879 -22.4498 28.7876 -22.4498 -6.51669 GPRESSAVG: 39312500 -19.6222 -4.64324 27.7502 -2.69812 9.15044 -22.7641 28.2813 -21.5746 -6.24535 TIMING: 39312500 CPU: 6023.27, 0.00975818/step Wall: 6023.27, 0.00975818/step, 28.9696 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39312500 1935.7374 10453.3063 6833.5911 89.8720 -81128.1092 448.7407 0.0000 0.0000 24351.9297 -37014.9320 309.4675 -61366.8617 -36831.2929 310.4375 -111.1764 -68.2893 350052.0081 -6.6505 -5.5724 LDB: ============= START OF LOAD BALANCING ============== 6029.35 LDB: ============== END OF LOAD BALANCING =============== 6029.35 LDB: =============== DONE WITH MIGRATION ================ 6029.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6029.75 LDB: Largest compute 107 load 0.041176 is 12.4% of average load 0.330848 LDB: Average compute 0.012479 is 3.8% of average load 0.330848 LDB: TIME 6029.75 LOAD: AVG 0.330848 MAX 0.361875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3818.25 MB LDB: TIME 6029.75 LOAD: AVG 0.330848 MAX 0.361875 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3818.25 MB LDB: TIME 6029.76 LOAD: AVG 0.330848 MAX 0.349575 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3818.25 MB LDB: ============== END OF LOAD BALANCING =============== 6029.76 LDB: =============== DONE WITH MIGRATION ================ 6029.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39313000 -136.313 -82.8991 -10.2884 -82.8991 -597.598 292.236 -10.2884 292.236 -67.7224 GPRESSURE: 39313000 -134.672 -168.679 133.72 108.075 -485.509 292.046 -79.0083 284.852 -144.473 PRESSAVG: 39313000 31.4351 72.9145 -13.8443 72.9145 -1.88464 -13.403 -13.8443 -13.403 11.4923 GPRESSAVG: 39313000 31.1011 74.434 -15.6137 70.3232 -2.07866 -11.4628 -12.3966 -12.1653 12.9828 TIMING: 39313000 CPU: 6028.16, 0.0097674/step Wall: 6028.16, 0.0097674/step, 28.9956 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39313000 1931.1976 10513.4316 6893.8617 90.7900 -81296.4745 522.1823 0.0000 0.0000 24572.5532 -36772.4582 312.2712 -61345.0114 -36600.6214 310.5484 -267.2112 -254.8847 348940.8621 13.6809 14.0018 PRESSURE: 39313500 128.487 222.993 145.819 222.993 37.3449 49.0095 145.819 49.0095 81.226 GPRESSURE: 39313500 24.7798 122.936 233.25 155.394 196.101 60.9966 45.9794 121.012 65.292 PRESSAVG: 39313500 14.2426 -27.7398 7.41371 -27.7398 27.3019 48.9627 7.41371 48.9627 2.50746 GPRESSAVG: 39313500 14.4904 -26.0291 7.24139 -25.7072 28.2065 47.0158 6.46158 46.8021 1.7216 TIMING: 39313500 CPU: 6033.03, 0.00974527/step Wall: 6033.03, 0.00974527/step, 28.9286 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39313500 1883.7474 10480.2299 6977.1224 97.5986 -81378.2891 512.9691 0.0000 0.0000 24547.9388 -36878.6829 311.9584 -61426.6217 -36694.9856 312.3177 82.3525 95.3908 349040.1777 14.6840 14.8062 PRESSURE: 39314000 35.0563 243.574 372.496 243.574 -357.694 -55.1476 372.496 -55.1476 624.264 GPRESSURE: 39314000 63.3597 171.651 293.638 91.5509 -234.69 -175.663 396.491 15.3218 520.982 PRESSAVG: 39314000 51.6409 -2.61522 73.6097 -2.61522 -36.5113 81.8904 73.6097 81.8904 -11.0222 GPRESSAVG: 39314000 51.1985 -1.05747 73.9328 -2.0541 -37.9744 81.5089 76.6173 85.6922 -11.4667 TIMING: 39314000 CPU: 6037.93, 0.00980075/step Wall: 6037.93, 0.00980075/step, 29.0919 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39314000 1882.2662 10445.9478 6895.1152 94.2417 -81249.2033 371.2259 0.0000 0.0000 24673.8365 -36886.5701 313.5583 -61560.4066 -36713.7511 311.4168 100.5422 116.5507 349686.2637 1.3691 0.5858 PRESSURE: 39314500 80.6153 -237.324 -125.935 -237.324 -140.418 302.037 -125.935 302.037 -448.259 GPRESSURE: 39314500 36.6689 -168.349 -122.781 -161.479 -139.115 343.031 -158.8 318.708 -297.758 PRESSAVG: 39314500 -10.7402 -7.4314 11.7548 -7.4314 10.9741 58.5722 11.7548 58.5722 -36.8199 GPRESSAVG: 39314500 -9.55189 -8.2126 13.6183 -8.91306 10.9745 57.0963 8.77159 57.8825 -37.0301 TIMING: 39314500 CPU: 6042.82, 0.00978681/step Wall: 6042.82, 0.00978681/step, 29.0491 hours remaining, 3818.250000 MB of memory in use. ENERGY: 39314500 1864.6679 10430.3588 6932.4604 88.4007 -81021.2272 315.9297 0.0000 0.0000 24498.8409 -36890.5689 311.3345 -61389.4097 -36722.2734 311.2543 -169.3540 -133.4015 349050.5025 -12.1954 -11.8692 LDB: ============= START OF LOAD BALANCING ============== 6045.01 LDB: ============== END OF LOAD BALANCING =============== 6045.01 LDB: =============== DONE WITH MIGRATION ================ 6045.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6045.41 LDB: Largest compute 2465 load 0.045870 is 13.8% of average load 0.331440 LDB: Average compute 0.012523 is 3.8% of average load 0.331440 LDB: TIME 6045.41 LOAD: AVG 0.33144 MAX 0.354076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3818.25 MB LDB: TIME 6045.42 LOAD: AVG 0.33144 MAX 0.354076 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3818.25 MB LDB: TIME 6045.42 LOAD: AVG 0.33144 MAX 0.350609 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3818.25 MB LDB: ============== END OF LOAD BALANCING =============== 6045.42 LDB: =============== DONE WITH MIGRATION ================ 6045.42 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 291.536 -2.81207 346.041 -2.81207 627.256 -307.703 346.041 -307.703 289.209 GPRESSURE: 39315000 342.606 -49.197 447.005 -64.7819 650.675 -337.121 95.6939 -166.176 224.911 PRESSAVG: 39315000 33.7895 5.33037 41.3951 5.33037 5.66045 20.3856 41.3951 20.3856 5.92658 GPRESSAVG: 39315000 34.4634 7.24853 44.0553 8.55075 5.58401 22.6009 43.4104 20.9359 4.40838 TIMING: 39315000 CPU: 6047.85, 0.0100638/step Wall: 6047.85, 0.0100638/step, 29.8699 hours remaining, 3824.250000 MB of memory 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 1954.7379 10569.2460 6883.2639 85.1127 -81417.3421 604.6954 0.0000 0.0000 24584.9718 -36735.3143 312.4290 -61320.2861 -36555.0310 312.7477 402.6669 406.0641 349395.8241 15.1255 14.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39315000 PRESSURE: 39315500 674.634 -589.951 401.825 -589.951 202.827 238.602 401.825 238.602 218.267 GPRESSURE: 39315500 688.882 -442.715 294.267 -502.671 252.696 256.529 445.107 76.3199 197.499 PRESSAVG: 39315500 33.5666 15.0095 15.8195 15.0095 -57.6363 59.5553 15.8195 59.5553 -6.56641 GPRESSAVG: 39315500 33.5556 14.2669 14.5335 15.1372 -60.2635 61.5222 15.0338 60.2172 -6.70015 TIMING: 39315500 CPU: 6052.79, 0.00987695/step Wall: 6052.79, 0.00987695/step, 29.314 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39315500 1815.8166 10443.4668 6912.6128 86.3392 -81527.1325 819.1261 0.0000 0.0000 24359.2740 -37090.4969 309.5608 -61449.7709 -36908.5668 310.9327 365.2428 379.6924 351218.9143 -10.2120 -11.1360 PRESSURE: 39316000 3.88805 -0.317943 285.574 -0.317943 -460.205 350.345 285.574 350.345 -30.8831 GPRESSURE: 39316000 -93.4067 12.4351 237.592 -16.4472 -418.572 293.511 257.245 232.595 100.661 PRESSAVG: 39316000 30.0869 20.9985 26.4409 20.9985 -31.9222 40.2663 26.4409 40.2663 18.5389 GPRESSAVG: 39316000 31.3617 20.7374 27.1786 19.9301 -30.637 40.8827 27.365 40.5335 18.6323 TIMING: 39316000 CPU: 6057.66, 0.00973288/step Wall: 6057.66, 0.00973287/step, 28.885 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39316000 1943.2468 10570.5806 6822.4152 97.7424 -81088.9102 493.3911 0.0000 0.0000 24257.0130 -36904.5210 308.2613 -61161.5341 -36723.3779 310.7821 -162.4002 -137.1059 350900.6683 5.5679 6.4523 LDB: ============= START OF LOAD BALANCING ============== 6060.84 LDB: ============== END OF LOAD BALANCING =============== 6060.84 LDB: =============== DONE WITH MIGRATION ================ 6060.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6061.23 LDB: Largest compute 95 load 0.045092 is 13.7% of average load 0.329554 LDB: Average compute 0.012480 is 3.8% of average load 0.329554 LDB: TIME 6061.23 LOAD: AVG 0.329554 MAX 0.363305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6061.24 LOAD: AVG 0.329554 MAX 0.363305 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6061.24 LOAD: AVG 0.329554 MAX 0.34903 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6061.24 LDB: =============== DONE WITH MIGRATION ================ 6061.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 39316500 -47.4781 98.2507 -50.0131 98.2507 322.302 3.76567 -50.0131 3.76567 -78.8644 GPRESSURE: 39316500 83.4869 -52.3571 -41.9765 -13.0937 238.809 113.225 -158.433 -36.2468 -16.0896 PRESSAVG: 39316500 58.6474 31.4291 41.8029 31.4291 -35.863 49.8682 41.8029 49.8682 -2.79573 GPRESSAVG: 39316500 58.1842 30.0925 42.6945 30.9234 -37.2458 50.7953 42.3471 49.9154 -1.51824 TIMING: 39316500 CPU: 6062.56, 0.0097977/step Wall: 6062.56, 0.00979771/step, 29.0761 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39316500 1888.2648 10355.0046 6859.2374 96.4421 -81351.8767 534.2907 0.0000 0.0000 24504.0200 -37114.6171 311.4003 -61618.6371 -36935.2558 311.0327 65.3197 102.0687 350357.7437 6.6629 6.4734 PRESSURE: 39317000 -447.623 358.349 -141.78 358.349 -70.8257 309.675 -141.78 309.675 -154.386 GPRESSURE: 39317000 -433.321 261.05 -28.5009 369.224 -107.974 314.268 -145.407 221.741 -27.1036 PRESSAVG: 39317000 58.1531 7.91731 56.5234 7.91731 -46.4561 41.5759 56.5234 41.5759 6.25701 GPRESSAVG: 39317000 58.5633 7.50912 57.0399 8.43684 -45.4517 42.6142 55.4916 42.5428 5.4319 TIMING: 39317000 CPU: 6067.41, 0.00970716/step Wall: 6067.41, 0.00970716/step, 28.806 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39317000 1833.2462 10533.9515 6870.7895 94.8590 -81449.2447 573.3402 0.0000 0.0000 24469.8004 -37073.2579 310.9654 -61543.0583 -36893.9659 310.4865 -224.2785 -189.4660 351131.4314 5.9847 6.1812 PRESSURE: 39317500 308.135 -470.686 -33.642 -470.686 340.76 -262.037 -33.642 -262.037 671.308 GPRESSURE: 39317500 427.978 -389.687 -140.784 -307.084 393.348 -275.518 -11.4145 -135.701 576.012 PRESSAVG: 39317500 -46.0258 -9.57747 -14.68 -9.57747 9.00725 -13.2926 -14.68 -13.2926 -5.32468 GPRESSAVG: 39317500 -46.0655 -9.55834 -15.7718 -10.1818 10.703 -14.3564 -14.6147 -14.2545 -4.91477 TIMING: 39317500 CPU: 6072.28, 0.00974127/step Wall: 6072.28, 0.00974127/step, 28.9059 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39317500 1912.7335 10522.3065 6923.9220 95.6041 -81292.8537 518.2213 0.0000 0.0000 24598.7350 -36721.3314 312.6039 -61320.0665 -36548.3190 311.5862 440.0675 465.7794 349654.5550 -14.1144 -13.4258 LDB: ============= START OF LOAD BALANCING ============== 6076.42 LDB: ============== END OF LOAD BALANCING =============== 6076.42 LDB: =============== DONE WITH MIGRATION ================ 6076.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6076.82 LDB: Largest compute 78 load 0.045102 is 13.6% of average load 0.331875 LDB: Average compute 0.012493 is 3.8% of average load 0.331875 LDB: TIME 6076.82 LOAD: AVG 0.331875 MAX 0.357049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6076.82 LOAD: AVG 0.331875 MAX 0.357049 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6076.82 LOAD: AVG 0.331875 MAX 0.351079 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6076.83 LDB: =============== DONE WITH MIGRATION ================ 6076.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 39318000 -208.727 -164.187 64.4071 -164.187 493.708 -38.7946 64.4071 -38.7946 429.388 GPRESSURE: 39318000 -185.474 -80.5475 -35.053 -175.255 548.461 -124.391 -178.052 -47.0076 400.263 PRESSAVG: 39318000 53.79 61.5842 10.6381 61.5842 -31.5315 5.29616 10.6381 5.29616 3.65203 GPRESSAVG: 39318000 54.2117 62.0953 9.62156 61.2348 -32.5681 4.1639 9.37129 6.91109 3.94961 TIMING: 39318000 CPU: 6077.17, 0.00977594/step Wall: 6077.17, 0.00977594/step, 29.0074 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39318000 1949.1199 10476.6198 6865.5614 101.4053 -81338.7894 787.8707 0.0000 0.0000 24517.4256 -36640.7866 311.5706 -61158.2122 -36457.9996 312.8127 238.1231 254.4165 350706.4994 8.6369 8.5310 PRESSURE: 39318500 -446.975 407.258 -324.392 407.258 131.358 23.1643 -324.392 23.1643 -235.756 GPRESSURE: 39318500 -366.475 208.348 -198.369 142.763 179.703 75.7171 -348.642 15.5274 -279.664 PRESSAVG: 39318500 41.1694 30.2638 -102.884 30.2638 -24.2635 -24.3125 -102.884 -24.3125 -9.09578 GPRESSAVG: 39318500 41.3889 32.1366 -102.474 28.33 -24.662 -26.0258 -100.549 -25.2428 -9.84632 TIMING: 39318500 CPU: 6082.05, 0.00976009/step Wall: 6082.05, 0.00976009/step, 28.959 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39318500 1959.7654 10596.8783 6844.5646 92.6753 -80942.8958 450.9449 0.0000 0.0000 24526.3036 -36471.7638 311.6835 -60998.0674 -36299.2348 313.4107 -183.7913 -155.4787 350823.9761 2.6034 2.2935 PRESSURE: 39319000 502.124 20.7568 -55.4354 20.7568 -71.4169 -233.355 -55.4354 -233.355 217.061 GPRESSURE: 39319000 625.205 79.3411 92.0926 -76.7191 -77.4613 51.0248 -53.5708 -245.22 186.486 PRESSAVG: 39319000 22.9071 11.2201 7.42075 11.2201 -18.7149 -17.3678 7.42075 -17.3678 -10.1763 GPRESSAVG: 39319000 21.946 10.7631 9.9646 12.178 -18.4787 -16.9649 7.1516 -16.4873 -10.2999 TIMING: 39319000 CPU: 6086.92, 0.00974498/step Wall: 6086.92, 0.00974499/step, 28.9128 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39319000 1947.0865 10613.9761 6886.6378 106.4015 -81401.8672 822.4707 0.0000 0.0000 24464.6799 -36560.6147 310.9003 -61025.2946 -36385.2537 313.2838 215.9228 244.7432 350447.2810 -1.9947 -2.2776 LDB: ============= START OF LOAD BALANCING ============== 6092.04 LDB: ============== END OF LOAD BALANCING =============== 6092.04 LDB: =============== DONE WITH MIGRATION ================ 6092.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6092.43 LDB: Largest compute 2759 load 0.045065 is 13.6% of average load 0.330208 LDB: Average compute 0.012476 is 3.8% of average load 0.330208 LDB: TIME 6092.43 LOAD: AVG 0.330208 MAX 0.354942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6092.43 LOAD: AVG 0.330208 MAX 0.354942 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6092.44 LOAD: AVG 0.330208 MAX 0.349824 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6092.44 LDB: =============== DONE WITH MIGRATION ================ 6092.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39319500 -119.082 48.9516 202.564 48.9516 211.409 38.8557 202.564 38.8557 -479.587 GPRESSURE: 39319500 -171.468 103.161 61.5941 -25.9696 194.912 62.8327 372.237 42.2475 -374.918 PRESSAVG: 39319500 18.8534 21.8367 3.62467 21.8367 -36.6295 66.3888 3.62467 66.3888 -0.240857 GPRESSAVG: 39319500 18.9474 19.8194 2.24152 23.7811 -37.5308 65.4839 5.4362 63.5926 0.515949 TIMING: 39319500 CPU: 6091.82, 0.0097989/step Wall: 6091.82, 0.0097989/step, 29.0714 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39319500 1878.5737 10669.0334 6873.1067 84.2860 -81330.8457 436.6898 0.0000 0.0000 24460.1753 -36928.9808 310.8431 -61389.1561 -36751.5278 311.9119 -129.0869 -117.1582 349985.8371 -6.0056 -6.0225 PRESSURE: 39320000 -284.428 -437.496 434.805 -437.496 125.532 -91.6162 434.805 -91.6162 272.553 GPRESSURE: 39320000 -284.754 -181.438 437.24 -338.725 158.093 -52.5269 167.796 -103.188 300.13 PRESSAVG: 39320000 36.4933 -14.2535 -6.14436 -14.2535 -4.1634 -5.03608 -6.14436 -5.03608 -36.09 GPRESSAVG: 39320000 37.3562 -14.6672 -6.42585 -14.2185 -5.37547 -6.21279 -7.25181 -7.29451 -36.667 TIMING: 39320000 CPU: 6096.71, 0.00978409/step Wall: 6096.71, 0.00978409/step, 29.0261 hours remaining, 3824.250000 MB of memory 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 1960.7639 10515.3087 6853.3675 94.5375 -81451.6799 519.2484 0.0000 0.0000 24406.0771 -37102.3768 310.1556 -61508.4539 -36930.0592 310.5872 37.8856 57.8230 350064.9080 -1.2533 -1.5621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39320000 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: 39320500 -113.076 122.963 -118.203 122.963 -184.164 -179.393 -118.203 -179.393 309.33 GPRESSURE: 39320500 -92.0958 4.58779 -29.2661 37.7902 -135.804 -146.767 -137.629 -0.924722 369.642 PRESSAVG: 39320500 -6.04183 -26.2926 -43.529 -26.2926 -21.7825 10.5024 -43.529 10.5024 17.9794 GPRESSAVG: 39320500 -5.28656 -25.3879 -41.1459 -26.4896 -23.1228 8.97257 -41.8858 11.5088 18.4877 TIMING: 39320500 CPU: 6101.58, 0.00973329/step Wall: 6101.58, 0.00973329/step, 28.8741 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39320500 1908.5556 10491.3533 6907.0990 90.9673 -81291.0263 378.4692 0.0000 0.0000 24563.6086 -36950.9733 312.1575 -61514.5818 -36770.8176 311.2360 4.0301 47.2474 351024.9191 -3.2817 -3.3072 LDB: ============= START OF LOAD BALANCING ============== 6107.64 LDB: ============== END OF LOAD BALANCING =============== 6107.64 LDB: =============== DONE WITH MIGRATION ================ 6107.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6108.03 LDB: Largest compute 78 load 0.048703 is 14.7% of average load 0.330895 LDB: Average compute 0.012477 is 3.8% of average load 0.330895 LDB: TIME 6108.03 LOAD: AVG 0.330895 MAX 0.35903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6108.03 LOAD: AVG 0.330895 MAX 0.35903 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6108.03 LOAD: AVG 0.330895 MAX 0.350341 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6108.04 LDB: =============== DONE WITH MIGRATION ================ 6108.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 39321000 -130.747 -154.275 -315.535 -154.275 223.594 11.8643 -315.535 11.8643 -150.363 GPRESSURE: 39321000 -94.0469 -70.1063 -339.78 -96.688 159.856 -11.3784 -280.192 130.795 -42.6001 PRESSAVG: 39321000 32.5739 24.6206 -106.41 24.6206 -51.2299 0.137457 -106.41 0.137457 -2.53042 GPRESSAVG: 39321000 32.0058 24.7972 -106.516 23.9093 -51.6883 3.41825 -108.872 1.28169 -2.05343 TIMING: 39321000 CPU: 6106.44, 0.00970967/step Wall: 6106.44, 0.00970967/step, 28.8026 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39321000 1933.5571 10459.1398 6878.4530 87.7590 -81395.2976 600.0172 0.0000 0.0000 24300.6743 -37135.6972 308.8161 -61436.3715 -36954.9062 311.5402 -19.1719 7.7365 349204.7112 -7.0621 -7.2453 PRESSURE: 39321500 199.508 -320.314 88.1676 -320.314 -415.118 -116.4 88.1676 -116.4 136.4 GPRESSURE: 39321500 198.635 -144.802 -84.9214 -188.24 -453.722 -227.261 5.28138 -116.187 198.149 PRESSAVG: 39321500 38.4216 -2.86017 -1.27898 -2.86017 -50.1656 25.9951 -1.27898 25.9951 3.88954 GPRESSAVG: 39321500 38.4661 -4.23268 -1.6263 -2.70821 -49.9661 25.3431 -0.690386 22.4231 4.33516 TIMING: 39321500 CPU: 6111.33, 0.00978755/step Wall: 6111.33, 0.00978755/step, 29.0323 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39321500 1911.1543 10567.2932 6832.4326 90.8786 -81320.6054 439.5614 0.0000 0.0000 24133.5149 -37345.7703 306.6918 -61479.2852 -37173.9408 310.6545 -26.4033 -18.9793 349785.4975 -2.6181 -2.3883 PRESSURE: 39322000 -260.884 -203.87 211.082 -203.87 -696.024 -231.247 211.082 -231.247 -288.154 GPRESSURE: 39322000 -259.845 -43.6299 -82.2839 -130.411 -654.301 -179.672 238.527 -280.057 -276.601 PRESSAVG: 39322000 60.379 17.8449 -73.0483 17.8449 -20.5647 -52.2777 -73.0483 -52.2777 25.2145 GPRESSAVG: 39322000 60.8524 20.7005 -74.7153 16.6942 -21.4419 -51.2118 -70.6139 -54.421 24.9715 TIMING: 39322000 CPU: 6116.21, 0.00976919/step Wall: 6116.21, 0.00976919/step, 28.9765 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39322000 1944.3570 10329.2988 6876.1749 98.2079 -81334.4095 443.1136 0.0000 0.0000 23952.8611 -37690.3963 304.3961 -61643.2574 -37519.4650 307.6941 -415.0207 -396.9157 349882.5565 21.6763 21.4607 PRESSURE: 39322500 587.835 -449.14 304.747 -449.14 201.108 -142.664 304.747 -142.664 216.958 GPRESSURE: 39322500 611.676 -325.03 169.8 -313.566 228.196 -62.4011 239.249 -148.407 133.89 PRESSAVG: 39322500 22.8612 0.609047 -31.0982 0.609047 -2.71616 -36.8895 -31.0982 -36.8895 20.4379 GPRESSAVG: 39322500 20.5489 1.62734 -29.3019 0.283552 -2.7692 -39.3103 -33.0319 -34.4864 20.4499 TIMING: 39322500 CPU: 6121.09, 0.00975642/step Wall: 6121.09, 0.00975642/step, 28.9373 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39322500 1841.5534 10416.2500 6877.7397 84.4866 -81492.0136 633.4973 0.0000 0.0000 24174.9075 -37463.5791 307.2179 -61638.4866 -37292.3974 308.1589 335.3002 324.5872 349059.3075 13.5276 12.7432 LDB: ============= START OF LOAD BALANCING ============== 6123.28 LDB: ============== END OF LOAD BALANCING =============== 6123.28 LDB: =============== DONE WITH MIGRATION ================ 6123.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6123.67 LDB: Largest compute 78 load 0.045648 is 13.9% of average load 0.329558 LDB: Average compute 0.012496 is 3.8% of average load 0.329558 LDB: TIME 6123.67 LOAD: AVG 0.329558 MAX 0.356745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6123.68 LOAD: AVG 0.329558 MAX 0.356745 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6123.68 LOAD: AVG 0.329558 MAX 0.348947 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6123.68 LDB: =============== DONE WITH MIGRATION ================ 6123.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39323000 -33.385 207.994 -133.412 207.994 -359.538 371.632 -133.412 371.632 -318.27 GPRESSURE: 39323000 7.16373 167.309 -10.7924 160.876 -331.73 315.929 -205.768 252.768 -307.742 PRESSAVG: 39323000 10.1877 -6.51112 -7.42725 -6.51112 16.0646 20.8921 -7.42725 20.8921 5.24447 GPRESSAVG: 39323000 12.0246 -6.03926 -9.56091 -7.40819 15.0133 21.5952 -8.04142 20.166 4.99383 TIMING: 39323000 CPU: 6125.99, 0.00978987/step Wall: 6125.99, 0.00978987/step, 29.0351 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39323000 1965.6296 10479.7625 6800.6304 84.3299 -81461.7089 612.3911 0.0000 0.0000 24268.1501 -37250.8154 308.4028 -61518.9655 -37071.4826 309.7331 -237.0644 -210.7693 349220.3137 10.4989 10.6772 PRESSURE: 39323500 -116.889 -393.834 304.045 -393.834 -196.821 106.029 304.045 106.029 -113.235 GPRESSURE: 39323500 -123.43 -424.135 319.369 -231.079 -64.0857 149.408 287.8 228.582 -181.435 PRESSAVG: 39323500 -20.8508 -39.7026 10.7827 -39.7026 16.6289 -59.5219 10.7827 -59.5219 -48.5759 GPRESSAVG: 39323500 -25.1183 -39.4316 10.7026 -40.8699 18.2226 -60.5077 10.9205 -59.9878 -46.573 TIMING: 39323500 CPU: 6130.91, 0.0098393/step Wall: 6130.91, 0.0098393/step, 29.1804 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39323500 1900.2507 10461.9910 6847.0640 86.5618 -81244.1371 343.9697 0.0000 0.0000 24343.4828 -37260.8170 309.3601 -61604.2998 -37094.2210 310.2223 -142.3147 -122.9835 350088.6142 -17.5992 -17.8229 PRESSURE: 39324000 -338.015 70.4257 75.0244 70.4257 -645.794 236.434 75.0244 236.434 557.753 GPRESSURE: 39324000 -347.541 -64.2508 110.385 -46.6409 -524.233 314.694 251.438 331.628 492.255 PRESSAVG: 39324000 -13.1684 -0.250719 33.8372 -0.250719 -36.638 7.22452 33.8372 7.22452 16.9205 GPRESSAVG: 39324000 -12.9928 -0.691225 34.0742 -1.95305 -35.1965 8.36606 33.3975 7.68883 16.1351 TIMING: 39324000 CPU: 6135.88, 0.0099455/step Wall: 6135.88, 0.0099455/step, 29.4939 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39324000 1950.5128 10459.4374 6909.8070 85.6908 -81433.6186 471.4859 0.0000 0.0000 24147.4306 -37409.2541 306.8687 -61556.6848 -37236.3326 309.9381 -142.0187 -126.5062 349767.8515 -10.9619 -10.6847 LDB: ============= START OF LOAD BALANCING ============== 6139.05 LDB: ============== END OF LOAD BALANCING =============== 6139.05 LDB: =============== DONE WITH MIGRATION ================ 6139.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6139.45 LDB: Largest compute 78 load 0.044780 is 13.5% of average load 0.330485 LDB: Average compute 0.012506 is 3.8% of average load 0.330485 LDB: TIME 6139.45 LOAD: AVG 0.330485 MAX 0.357475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6139.45 LOAD: AVG 0.330485 MAX 0.357475 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6139.45 LOAD: AVG 0.330485 MAX 0.34992 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6139.46 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6139.46 PRESSURE: 39324500 -46.5964 -45.2249 -114.271 -45.2249 169.476 -89.2122 -114.271 -89.2122 -335.563 GPRESSURE: 39324500 -101.408 -6.57346 -90.9601 -143.82 260.25 -98.0646 160.933 -10.7179 -231.74 PRESSAVG: 39324500 32.6018 -32.5161 7.31253 -32.5161 13.4398 47.3025 7.31253 47.3025 -1.44346 GPRESSAVG: 39324500 31.9995 -31.2902 7.87221 -33.4036 13.3717 47.6493 6.62226 49.0893 -3.32146 TIMING: 39324500 CPU: 6140.8, 0.00983813/step Wall: 6140.8, 0.00983813/step, 29.1741 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39324500 1984.7496 10547.9400 6905.4671 104.2733 -81494.2799 399.5433 0.0000 0.0000 24401.2344 -37151.0724 310.0941 -61552.3068 -36973.4559 309.9587 -70.8945 -24.2993 348954.6825 14.8660 14.0166 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 46.0634 -165.917 124.606 -165.917 480.285 -63.0326 124.606 -63.0326 95.4076 GPRESSURE: 39325000 310.797 -181.301 117.565 -183.613 439.094 53.8929 124.707 -28.5021 -74.3898 PRESSAVG: 39325000 68.1399 -10.2036 -20.8001 -10.2036 -72.8518 -16.7321 -20.8001 -16.7321 3.10004 GPRESSAVG: 39325000 68.6096 -9.33864 -20.6521 -7.61794 -75.0956 -16.6516 -22.8389 -17.3527 2.20682 TIMING: 39325000 CPU: 6145.86, 0.0101207/step Wall: 6145.86, 0.0101207/step, 30.0107 hours remaining, 3824.250000 MB of memory 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 1929.3212 10342.1154 6830.7868 92.1579 -81628.5252 651.8204 0.0000 0.0000 24480.6211 -37301.7024 311.1029 -61782.3235 -37128.1206 309.8512 207.2519 225.1668 349285.7231 -0.5373 -1.4264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39325000 PRESSURE: 39325500 303.829 -318.596 -129.221 -318.596 353.959 217.484 -129.221 217.484 101.573 GPRESSURE: 39325500 543.035 -471.498 -147.871 -202.712 277.567 193.86 -220.989 21.8103 83.2361 PRESSAVG: 39325500 6.06671 2.69761 42.683 2.69761 -19.5741 -27.934 42.683 -27.934 -3.03892 GPRESSAVG: 39325500 7.08357 2.07139 41.9326 1.51499 -20.8018 -28.1129 43.4391 -29.8538 -2.50673 TIMING: 39325500 CPU: 6150.75, 0.00977361/step Wall: 6150.75, 0.00977361/step, 28.9801 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39325500 1911.1328 10555.7582 6851.5443 89.3077 -81671.5651 732.4215 0.0000 0.0000 24488.2627 -37043.1378 311.2000 -61531.4005 -36875.8204 310.6951 253.1202 301.2793 350215.2035 -5.5154 -5.4083 LDB: ============= START OF LOAD BALANCING ============== 6154.89 LDB: ============== END OF LOAD BALANCING =============== 6154.89 LDB: =============== DONE WITH MIGRATION ================ 6154.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6155.28 LDB: Largest compute 78 load 0.043827 is 13.3% of average load 0.328855 LDB: Average compute 0.012437 is 3.8% of average load 0.328855 LDB: TIME 6155.29 LOAD: AVG 0.328855 MAX 0.355474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6155.29 LOAD: AVG 0.328855 MAX 0.355474 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6155.29 LOAD: AVG 0.328855 MAX 0.348385 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6155.29 LDB: =============== DONE WITH MIGRATION ================ 6155.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39326000 194.244 -265.32 113.86 -265.32 -411.421 -22.8853 113.86 -22.8853 -243.481 GPRESSURE: 39326000 210.448 -228.892 171.706 -277.833 -397.529 -108.276 41.8474 -40.7287 -190.705 PRESSAVG: 39326000 7.36985 -19.9588 10.5297 -19.9588 -1.95668 -84.8675 10.5297 -84.8675 17.8067 GPRESSAVG: 39326000 4.91416 -21.5514 10.0709 -19.1623 -1.47987 -84.7718 9.66305 -85.3254 18.446 TIMING: 39326000 CPU: 6155.65, 0.00980148/step Wall: 6155.65, 0.00980148/step, 29.0614 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39326000 1944.7016 10571.8417 6775.2715 99.7899 -81468.3063 478.2028 0.0000 0.0000 24170.6035 -37427.8954 307.1632 -61598.4989 -37250.6399 309.2614 -153.5527 -125.9284 349744.5099 7.7400 7.2934 PRESSURE: 39326500 27.5103 23.2462 446.977 23.2462 123.951 -104.113 446.977 -104.113 127.462 GPRESSURE: 39326500 57.7091 13.9623 492.647 164.442 210.156 -119.486 447.96 5.95132 18.9588 PRESSAVG: 39326500 20.2481 31.6974 -3.25521 31.6974 1.22589 27.5741 -3.25521 27.5741 -2.78858 GPRESSAVG: 39326500 19.9905 33.3337 -2.48033 30.2846 0.502796 27.4788 -6.36384 27.8774 -3.76377 TIMING: 39326500 CPU: 6160.55, 0.0098031/step Wall: 6160.55, 0.0098031/step, 29.0648 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39326500 1905.5145 10505.0580 6799.1153 90.6255 -81646.9646 618.1571 0.0000 0.0000 24169.0564 -37559.4378 307.1435 -61728.4942 -37386.4774 308.4489 92.9742 95.6079 348860.6874 6.2285 5.5765 PRESSURE: 39327000 -103.948 60.8041 224.679 60.8041 201.605 121.42 224.679 121.42 -439.531 GPRESSURE: 39327000 -68.1429 52.0859 240.667 -22.0549 179.925 62.2423 75.5219 -78.1564 -390.548 PRESSAVG: 39327000 -40.9543 12.879 1.44497 12.879 45.0908 17.2279 1.44497 17.2279 -9.58088 GPRESSAVG: 39327000 -41.5753 14.7044 1.16562 9.44579 45.1613 15.9402 0.962944 13.8084 -8.68226 TIMING: 39327000 CPU: 6165.46, 0.00981498/step Wall: 6165.46, 0.00981498/step, 29.0987 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39327000 1894.8000 10486.6354 6873.8738 84.4915 -81602.1720 703.9334 0.0000 0.0000 24453.1174 -37105.3204 310.7534 -61558.4378 -36929.1646 309.0779 -113.9582 -92.9221 350896.8064 -1.8148 -1.6988 LDB: ============= START OF LOAD BALANCING ============== 6170.61 LDB: ============== END OF LOAD BALANCING =============== 6170.61 LDB: =============== DONE WITH MIGRATION ================ 6170.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6171.01 LDB: Largest compute 78 load 0.045059 is 13.6% of average load 0.330240 LDB: Average compute 0.012472 is 3.8% of average load 0.330240 LDB: TIME 6171.01 LOAD: AVG 0.33024 MAX 0.360937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6171.01 LOAD: AVG 0.33024 MAX 0.360937 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6171.01 LOAD: AVG 0.33024 MAX 0.349096 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6171.02 LDB: =============== DONE WITH MIGRATION ================ 6171.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39327500 210.761 -75.8543 -97.4935 -75.8543 168.902 -9.96965 -97.4935 -9.96965 408.644 GPRESSURE: 39327500 278.76 -193.447 -155.654 -211.634 187.668 52.7269 -105.54 199.359 449.034 PRESSAVG: 39327500 19.8654 -30.2251 -46.316 -30.2251 0.690827 47.5711 -46.316 47.5711 27.3882 GPRESSAVG: 39327500 20.1946 -31.0981 -47.0889 -30.5026 1.16183 49.8887 -45.0843 46.768 27.5155 TIMING: 39327500 CPU: 6170.4, 0.00989587/step Wall: 6170.4, 0.00989587/step, 29.3371 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39327500 1891.6845 10337.4270 6835.6448 92.9842 -81291.0626 494.0950 0.0000 0.0000 24530.4507 -37108.7764 311.7362 -61639.2271 -36932.2804 309.8910 262.7690 305.1536 349326.7569 15.9815 16.2906 PRESSURE: 39328000 -200.763 -48.9506 116.631 -48.9506 40.6843 -248.731 116.631 -248.731 374.678 GPRESSURE: 39328000 -63.2203 -137.595 249.052 -13.2363 118.546 -390.801 85.4717 -259.495 227.937 PRESSAVG: 39328000 -16.1479 30.3741 -36.6797 30.3741 15.6597 -7.48646 -36.6797 -7.48646 -16.2062 GPRESSAVG: 39328000 -16.7732 30.6718 -36.493 30.0679 14.1134 -11.6925 -33.8948 -9.31986 -15.3763 TIMING: 39328000 CPU: 6175.28, 0.00975037/step Wall: 6175.28, 0.00975037/step, 28.9044 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39328000 1916.6776 10527.7966 6844.3633 75.4176 -81292.2436 416.2853 0.0000 0.0000 24575.9296 -36935.7736 312.3141 -61511.7032 -36746.5833 311.1385 71.5330 94.4207 349779.7918 -5.5648 -6.0120 PRESSURE: 39328500 -188.415 -138.792 4.07715 -138.792 -368.851 118.031 4.07715 118.031 -486.821 GPRESSURE: 39328500 -260.866 -103.907 -16.0038 -333.881 -208.562 210.312 -52.9131 134.268 -537.831 PRESSAVG: 39328500 -1.09595 44.7285 54.4124 44.7285 20.0035 25.5746 54.4124 25.5746 -25.5333 GPRESSAVG: 39328500 0.32796 44.2799 54.574 42.4183 20.6589 28.2347 52.3557 25.5417 -25.2765 TIMING: 39328500 CPU: 6180.2, 0.00984602/step Wall: 6180.2, 0.00984602/step, 29.1866 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39328500 1959.5210 10489.8262 6880.5672 79.0039 -81451.2558 414.3911 0.0000 0.0000 24456.0556 -37171.8908 310.7907 -61627.9465 -36988.8463 310.8522 -348.0292 -335.7529 349987.3700 -2.2086 -1.4299 LDB: ============= START OF LOAD BALANCING ============== 6186.31 LDB: ============== END OF LOAD BALANCING =============== 6186.31 LDB: =============== DONE WITH MIGRATION ================ 6186.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6186.7 LDB: Largest compute 95 load 0.041579 is 12.5% of average load 0.332098 LDB: Average compute 0.012470 is 3.8% of average load 0.332098 LDB: TIME 6186.71 LOAD: AVG 0.332098 MAX 0.364574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6186.71 LOAD: AVG 0.332098 MAX 0.364574 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6186.71 LOAD: AVG 0.332098 MAX 0.351082 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6186.71 LDB: =============== DONE WITH MIGRATION ================ 6186.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39329000 -457.956 -287.334 37.4034 -287.334 220.78 67.34 37.4034 67.34 275.381 GPRESSURE: 39329000 -319.133 -269.623 8.56544 -258.772 202.625 16.8138 -184.029 -47.1583 247.632 PRESSAVG: 39329000 -20.166 24.8739 -26.7197 24.8739 28.6744 47.3982 -26.7197 47.3982 7.57743 GPRESSAVG: 39329000 -19.7937 25.2926 -25.8756 25.0391 28.8488 48.2536 -29.2034 49.4676 7.73179 TIMING: 39329000 CPU: 6185.11, 0.00982333/step Wall: 6185.11, 0.00982333/step, 29.118 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39329000 1942.7295 10591.2241 6814.3559 97.7256 -81579.6481 619.5303 0.0000 0.0000 24211.2054 -37302.8775 307.6791 -61514.0828 -37138.9837 309.7366 12.7347 43.7078 350640.3415 5.3619 5.5956 PRESSURE: 39329500 -54.885 -207.911 398.891 -207.911 43.0658 -66.5256 398.891 -66.5256 -70.8204 GPRESSURE: 39329500 -138.566 100.687 299.125 -429.246 119.789 -130.11 209.649 174.477 -13.3554 PRESSAVG: 39329500 -52.1328 10.2329 46.6774 10.2329 89.8801 -16.271 46.6774 -16.271 -11.0366 GPRESSAVG: 39329500 -51.1066 12.1785 46.1058 10.2047 90.3284 -16.7446 46.1405 -15.7614 -11.8399 TIMING: 39329500 CPU: 6190.02, 0.00982383/step Wall: 6190.02, 0.00982383/step, 29.1181 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39329500 1912.3251 10586.1336 6807.4803 82.7188 -81431.9138 598.5705 0.0000 0.0000 24324.6554 -37120.0302 309.1209 -61444.6856 -36939.0154 310.1379 -27.5465 -10.7107 349183.7131 8.9036 9.1273 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 305.227 -86.2949 -110.028 -86.2949 15.6786 -288.323 -110.028 -288.323 357.296 GPRESSURE: 39330000 243.887 39.2047 -139.508 -12.5598 136.612 -364.173 -121.799 -328.461 311.601 PRESSAVG: 39330000 -36.3876 11.1264 11.9651 11.1264 27.4598 54.4685 11.9651 54.4685 -4.21926 GPRESSAVG: 39330000 -36.3051 11.8774 13.1158 10.7852 26.037 54.0712 12.5488 54.1462 -3.61898 TIMING: 39330000 CPU: 6194.94, 0.00983259/step Wall: 6194.94, 0.00983259/step, 29.1427 hours remaining, 3824.250000 MB of memory 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 1860.3540 10553.6302 6839.6480 74.4481 -81423.0989 519.7329 0.0000 0.0000 24532.0146 -37043.2712 311.7560 -61575.2857 -36863.2425 310.8605 226.0671 230.6999 348414.0282 -4.3823 -4.6290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39330000 PRESSURE: 39330500 370.775 87.2259 235.078 87.2259 364.858 50.2168 235.078 50.2168 248.971 GPRESSURE: 39330500 519.758 -76.2037 288.533 -157.792 285.19 85.303 329.243 -47.3486 178.5 PRESSAVG: 39330500 24.9553 11.2222 -36.422 11.2222 7.92449 42.8567 -36.422 42.8567 -8.43698 GPRESSAVG: 39330500 24.3015 9.27736 -36.6571 11.8767 9.62299 44.9321 -36.9055 41.6001 -9.34665 TIMING: 39330500 CPU: 6199.85, 0.00981379/step Wall: 6199.85, 0.00981379/step, 29.0856 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39330500 1841.0994 10443.0113 6801.1365 91.2837 -81718.4551 635.8349 0.0000 0.0000 24394.8210 -37511.2683 310.0126 -61906.0893 -37333.7580 309.7585 328.2016 327.8162 348694.5316 8.1476 8.1926 LDB: ============= START OF LOAD BALANCING ============== 6202.04 LDB: ============== END OF LOAD BALANCING =============== 6202.04 LDB: =============== DONE WITH MIGRATION ================ 6202.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6202.44 LDB: Largest compute 78 load 0.041524 is 12.5% of average load 0.331108 LDB: Average compute 0.012463 is 3.8% of average load 0.331108 LDB: TIME 6202.44 LOAD: AVG 0.331108 MAX 0.364838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6202.44 LOAD: AVG 0.331108 MAX 0.364838 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6202.44 LOAD: AVG 0.331108 MAX 0.350465 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6202.45 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6202.45 PRESSURE: 39331000 118.937 -140.151 433.372 -140.151 63.1582 130.629 433.372 130.629 -376.252 GPRESSURE: 39331000 181.647 -64.7798 343.97 -19.896 -52.2031 68.3847 514.361 167.113 -252.1 PRESSAVG: 39331000 14.1645 -30.928 -10.227 -30.928 -11.8776 74.8332 -10.227 74.8332 -1.41196 GPRESSAVG: 39331000 14.2832 -32.1458 -9.4828 -30.9543 -11.4906 74.4728 -8.86932 76.9124 -0.566396 TIMING: 39331000 CPU: 6204.76, 0.00981762/step Wall: 6204.76, 0.00981762/step, 29.0956 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39331000 1909.0811 10268.4650 6858.9056 84.6465 -81509.9349 560.8650 0.0000 0.0000 24346.5009 -37481.4708 309.3985 -61827.9717 -37304.5541 309.5049 -64.7191 -40.8852 350167.4887 0.2917 0.7421 PRESSURE: 39331500 -325.505 -37.4256 -70.7327 -37.4256 86.9417 -234.931 -70.7327 -234.931 155.151 GPRESSURE: 39331500 -359.84 -67.0178 78.0397 85.8588 127.741 -212.406 -119.616 -266.618 236.718 PRESSAVG: 39331500 -43.9316 -7.33173 26.9086 -7.33173 20.7747 31.117 26.9086 31.117 -2.06088 GPRESSAVG: 39331500 -42.7397 -5.9821 28.0716 -8.5872 20.7968 31.5514 25.7456 29.5873 -2.75306 TIMING: 39331500 CPU: 6209.67, 0.00983415/step Wall: 6209.67, 0.00983415/step, 29.1432 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39331500 1941.8768 10379.0022 6839.4975 77.5853 -81387.9629 623.4124 0.0000 0.0000 24338.7753 -37187.8133 309.3003 -61526.5886 -37004.8055 309.6323 -27.8040 1.5396 350677.1354 -8.4059 -8.2320 PRESSURE: 39332000 -170.217 61.0267 64.3043 61.0267 -34.8469 248.443 64.3043 248.443 -449.98 GPRESSURE: 39332000 -233.341 -75.0278 74.2534 148.227 82.6614 259.98 0.839617 99.3463 -440.191 PRESSAVG: 39332000 66.06 -42.1141 7.6869 -42.1141 -8.3197 18.2656 7.6869 18.2656 -5.5954 GPRESSAVG: 39332000 65.8985 -41.3642 7.32898 -39.945 -6.47515 16.8476 6.62278 21.3563 -7.93168 TIMING: 39332000 CPU: 6214.55, 0.00975785/step Wall: 6214.55, 0.00975785/step, 28.9158 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39332000 1946.1172 10524.3891 6876.0057 91.5737 -81413.3315 500.9383 0.0000 0.0000 24290.1111 -37184.1964 308.6819 -61474.3075 -37005.6627 310.2012 -218.3482 -196.9570 351690.7242 17.3816 17.1639 LDB: ============= START OF LOAD BALANCING ============== 6217.71 LDB: ============== END OF LOAD BALANCING =============== 6217.71 LDB: =============== DONE WITH MIGRATION ================ 6217.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6218.11 LDB: Largest compute 78 load 0.041915 is 12.7% of average load 0.329422 LDB: Average compute 0.012410 is 3.8% of average load 0.329422 LDB: TIME 6218.11 LOAD: AVG 0.329422 MAX 0.357575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6218.11 LOAD: AVG 0.329422 MAX 0.357575 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6218.11 LOAD: AVG 0.329422 MAX 0.348524 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6218.12 LDB: =============== DONE WITH MIGRATION ================ 6218.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39332500 -17.1555 442.448 -167.44 442.448 -395.042 450.297 -167.44 450.297 -561.086 GPRESSURE: 39332500 11.0995 264.932 -231.399 477.276 -358.303 351.188 -16.178 447.2 -521.134 PRESSAVG: 39332500 2.38682 36.6284 -1.52315 36.6284 -44.4935 12.1898 -1.52315 12.1898 10.1158 GPRESSAVG: 39332500 0.620249 37.0421 -1.94174 36.24 -44.235 11.3114 -1.85208 13.4332 9.8119 TIMING: 39332500 CPU: 6219.45, 0.00980268/step Wall: 6219.45, 0.00980268/step, 29.0473 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39332500 1898.4867 10460.1226 6881.2735 102.7224 -81245.3899 427.2928 0.0000 0.0000 24149.8987 -37325.5933 306.9001 -61475.4920 -37150.6564 309.4201 -324.4278 -289.4457 350412.8750 -10.6636 -11.2676 PRESSURE: 39333000 650.57 -69.8608 130.518 -69.8608 79.145 246.923 130.518 246.923 -4.01237 GPRESSURE: 39333000 626.78 -64.4056 110.77 -188.475 151.166 251.376 -24.0336 391.575 -26.728 PRESSAVG: 39333000 61.0031 -2.52714 53.9538 -2.52714 -47.3902 23.0804 53.9538 23.0804 24.3171 GPRESSAVG: 39333000 62.5508 -2.62689 53.9521 -2.25395 -47.0839 23.0467 52.2093 23.5722 23.9922 TIMING: 39333000 CPU: 6224.35, 0.00979656/step Wall: 6224.35, 0.00979656/step, 29.0278 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39333000 1853.9470 10354.8065 6852.0014 92.0699 -81573.6991 731.2896 0.0000 0.0000 24521.6673 -37167.9174 311.6245 -61689.5847 -36979.5675 309.3753 241.9009 250.4059 349551.2472 12.6433 13.1530 PRESSURE: 39333500 -624.41 193.641 -302.899 193.641 -369.198 170.568 -302.899 170.568 -227.464 GPRESSURE: 39333500 -509.115 278.288 -390.78 200.261 -345.259 247.301 -320.188 131.519 -248.237 PRESSAVG: 39333500 71.8648 35.8245 19.5421 35.8245 -17.8327 -15.2839 19.5421 -15.2839 -7.72657 GPRESSAVG: 39333500 70.6342 36.5882 19.748 35.6503 -18.2292 -16.3577 18.2857 -16.7417 -7.41982 TIMING: 39333500 CPU: 6229.27, 0.00983391/step Wall: 6229.27, 0.00983391/step, 29.1371 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39333500 1897.6781 10464.7102 6864.2380 89.6070 -81385.1505 421.5059 0.0000 0.0000 24340.4411 -37306.9703 309.3215 -61647.4114 -37132.5192 309.3637 -407.0242 -367.5371 349547.6325 15.4352 14.9951 LDB: ============= START OF LOAD BALANCING ============== 6233.42 LDB: ============== END OF LOAD BALANCING =============== 6233.42 LDB: =============== DONE WITH MIGRATION ================ 6233.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6233.81 LDB: Largest compute 100 load 0.043714 is 13.2% of average load 0.331150 LDB: Average compute 0.012507 is 3.8% of average load 0.331150 LDB: TIME 6233.81 LOAD: AVG 0.33115 MAX 0.358019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6233.82 LOAD: AVG 0.33115 MAX 0.358019 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6233.82 LOAD: AVG 0.33115 MAX 0.35052 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6233.82 LDB: =============== DONE WITH MIGRATION ================ 6233.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 39334000 468.938 -13.8257 -169.186 -13.8257 375.362 -295.329 -169.186 -295.329 617.676 GPRESSURE: 39334000 519.68 -82.409 -292.611 -168.512 407.064 -219.967 -40.2814 -162.792 600.568 PRESSAVG: 39334000 5.53392 47.4199 -30.4279 47.4199 -47.7137 -51.1201 -30.4279 -51.1201 -30.9881 GPRESSAVG: 39334000 6.49697 46.204 -29.057 46.4426 -48.599 -50.2421 -30.3432 -51.5669 -31.5778 TIMING: 39334000 CPU: 6234.17, 0.00980319/step Wall: 6234.17, 0.00980319/step, 29.0447 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39334000 1860.7929 10525.0514 6883.7207 94.3406 -81397.3715 526.2410 0.0000 0.0000 24553.6312 -36953.5936 312.0307 -61507.2248 -36764.3250 311.1834 487.3253 509.1039 349925.3919 -24.3893 -24.5599 PRESSURE: 39334500 -244.977 -66.6855 175.375 -66.6855 -186.446 -219.021 175.375 -219.021 -492.303 GPRESSURE: 39334500 8.07054 10.7357 25.8279 -23.7275 -402.698 -345.025 404.139 -203.707 -499.004 PRESSAVG: 39334500 18.3411 -15.6394 -28.8732 -15.6394 -12.2353 -25.5185 -28.8732 -25.5185 12.4095 GPRESSAVG: 39334500 18.6612 -14.018 -29.9311 -15.4111 -12.8623 -26.2968 -29.0107 -25.3744 12.2025 TIMING: 39334500 CPU: 6239.05, 0.00974875/step Wall: 6239.05, 0.00974875/step, 28.882 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39334500 1948.6898 10397.8542 6875.0387 94.3701 -81247.8295 504.5418 0.0000 0.0000 24487.2817 -36940.0531 311.1876 -61427.3349 -36755.6135 311.5087 -307.9082 -297.8771 351626.0401 6.1718 6.0005 PRESSURE: 39335000 509.02 333.162 443.355 333.162 214.948 249.393 443.355 249.393 479.968 GPRESSURE: 39335000 690.122 297.882 340.351 177.982 179.764 283.034 509.216 153.791 391.402 PRESSAVG: 39335000 79.5222 -37.8764 18.9372 -37.8764 -35.1288 -26.9076 18.9372 -26.9076 6.92914 GPRESSAVG: 39335000 79.9719 -38.0333 19.3907 -38.2646 -36.1837 -24.1234 18.367 -27.4444 4.92263 TIMING: 39335000 CPU: 6243.91, 0.00973591/step Wall: 6243.91, 0.00973591/step, 28.8426 hours remaining, 3824.250000 MB of memory 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 1888.8077 10408.2502 6870.1129 78.0927 -81288.7595 629.6811 0.0000 0.0000 24602.2892 -36811.5257 312.6491 -61413.8149 -36618.8179 310.8944 401.3121 420.4296 350140.8454 17.1075 16.2370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39335000 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 LDB: ============= START OF LOAD BALANCING ============== 6249.02 LDB: ============== END OF LOAD BALANCING =============== 6249.02 LDB: =============== DONE WITH MIGRATION ================ 6249.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6249.41 LDB: Largest compute 95 load 0.045038 is 13.6% of average load 0.330339 LDB: Average compute 0.012427 is 3.8% of average load 0.330339 LDB: TIME 6249.42 LOAD: AVG 0.330339 MAX 0.354938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6249.42 LOAD: AVG 0.330339 MAX 0.354938 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6249.42 LOAD: AVG 0.330339 MAX 0.348062 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6249.42 LDB: =============== DONE WITH MIGRATION ================ 6249.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39335500 -375.893 82.5373 269.725 82.5373 74.1624 -367.047 269.725 -367.047 -153.376 GPRESSURE: 39335500 -461.098 30.9912 349.18 80.6857 95.8909 -334.732 149.013 -434.693 -54.8493 PRESSAVG: 39335500 59.9993 -6.40839 45.0512 -6.40839 -39.5289 -15.6849 45.0512 -15.6849 -17.7498 GPRESSAVG: 39335500 59.406 -4.65754 44.9031 -5.53323 -39.7981 -13.4999 45.1763 -16.1169 -17.8333 TIMING: 39335500 CPU: 6248.79, 0.00975187/step Wall: 6248.79, 0.00975187/step, 28.8886 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39335500 1936.5854 10498.0343 6923.0725 96.7351 -81413.5450 545.7938 0.0000 0.0000 24353.7709 -37059.5529 309.4909 -61413.3238 -36882.6506 310.7932 -151.7020 -140.0189 350969.4504 0.9069 0.5915 PRESSURE: 39336000 435.335 176.302 272.878 176.302 -99.776 83.4155 272.878 83.4155 -234.291 GPRESSURE: 39336000 397.195 79.5233 223.29 -15.7045 -66.0773 -15.7955 87.3679 84.3479 -219.794 PRESSAVG: 39336000 42.8502 -43.4692 66.9609 -43.4692 -66.9318 -80.7852 66.9609 -80.7852 -4.67938 GPRESSAVG: 39336000 42.8693 -44.1275 65.91 -43.3871 -67.0695 -82.1042 67.3991 -78.7597 -6.5484 TIMING: 39336000 CPU: 6253.67, 0.00975318/step Wall: 6253.67, 0.00975318/step, 28.8911 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39336000 1881.4999 10486.2048 6834.7358 77.9456 -81869.8738 859.0674 0.0000 0.0000 24433.5905 -37296.8299 310.5052 -61730.4204 -37114.3252 309.7688 33.7560 37.1079 349741.6463 -9.5870 -10.2495 PRESSURE: 39336500 -308.172 5.34566 178.508 5.34566 -36.3058 223.218 178.508 223.218 -135.622 GPRESSURE: 39336500 -195.427 136.68 244.917 -169.299 -123.951 226.697 91.0335 190.676 -121.207 PRESSAVG: 39336500 -31.1823 -0.598634 4.13557 -0.598634 22.1949 -51.8554 4.13557 -51.8554 -2.9082 GPRESSAVG: 39336500 -30.3322 -0.55631 5.02674 1.79718 23.9085 -50.6065 2.2717 -53.3743 -4.04253 TIMING: 39336500 CPU: 6258.53, 0.00973157/step Wall: 6258.53, 0.00973157/step, 28.8257 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39336500 1879.1487 10482.3004 6903.3122 85.1378 -81428.8301 529.9629 0.0000 0.0000 24287.0866 -37261.8814 308.6435 -61548.9681 -37084.7865 308.3891 -160.0334 -146.8615 349416.2968 -3.9652 -3.4887 LDB: ============= START OF LOAD BALANCING ============== 6264.6 LDB: ============== END OF LOAD BALANCING =============== 6264.6 LDB: =============== DONE WITH MIGRATION ================ 6264.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6264.98 LDB: Largest compute 95 load 0.043729 is 13.3% of average load 0.329069 LDB: Average compute 0.012474 is 3.8% of average load 0.329069 LDB: TIME 6264.98 LOAD: AVG 0.329069 MAX 0.365359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6264.99 LOAD: AVG 0.329069 MAX 0.365359 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6264.99 LOAD: AVG 0.329069 MAX 0.348356 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6264.99 LDB: =============== DONE WITH MIGRATION ================ 6264.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39337000 110.133 11.2978 465.8 11.2978 2.22206 143.384 465.8 143.384 563.861 GPRESSURE: 39337000 146.366 104.222 400.619 -58.2441 192.09 199.117 511.921 163.97 389.866 PRESSAVG: 39337000 -4.09216 25.544 17.1032 25.544 -26.853 31.9515 17.1032 31.9515 13.5098 GPRESSAVG: 39337000 -3.38764 27.506 14.7843 23.5389 -28.847 32.7457 18.6745 33.7313 15.2 TIMING: 39337000 CPU: 6263.39, 0.00971114/step Wall: 6263.39, 0.00971114/step, 28.7638 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39337000 1918.3210 10495.8398 6936.5946 85.7585 -81459.5179 674.4498 0.0000 0.0000 24394.6380 -36953.9162 310.0102 -61348.5542 -36778.6949 310.0525 225.4052 242.7738 350161.1445 -5.8118 -5.6782 PRESSURE: 39337500 -51.1404 250.17 -199.185 250.17 -295.174 424.629 -199.185 424.629 37.0571 GPRESSURE: 39337500 -76.5364 196.223 -197.056 331.47 -228.309 357.154 -209.476 219.349 31.3258 PRESSAVG: 39337500 10.5901 4.26937 29.0241 4.26937 -6.73056 -19.0434 29.0241 -19.0434 7.9466 GPRESSAVG: 39337500 10.926 4.86933 29.9423 5.37099 -6.44525 -19.8128 27.3597 -19.171 8.15054 TIMING: 39337500 CPU: 6268.28, 0.00978804/step Wall: 6268.28, 0.00978804/step, 28.9903 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39337500 1870.4960 10449.0816 6886.9041 79.5376 -81495.6562 440.4260 0.0000 0.0000 24269.1840 -37500.0270 308.4159 -61769.2110 -37319.7531 309.9555 -103.0859 -91.1732 351379.9161 3.9354 4.2104 PRESSURE: 39338000 -404.888 196.511 67.2234 196.511 656.775 169.658 67.2234 169.658 400.546 GPRESSURE: 39338000 -300.797 72.5788 23.5304 147.27 565.161 -17.9507 15.9114 230.462 375.778 PRESSAVG: 39338000 40.9385 51.1768 36.0957 51.1768 -26.7136 -41.5325 36.0957 -41.5325 37.7694 GPRESSAVG: 39338000 40.477 50.8234 37.9575 50.7264 -26.8166 -40.0372 37.8749 -41.3808 35.4163 TIMING: 39338000 CPU: 6273.17, 0.00977041/step Wall: 6273.17, 0.00977041/step, 28.9367 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39338000 1817.8887 10393.3794 6916.0709 84.9496 -81496.8856 492.9741 0.0000 0.0000 24190.0298 -37601.5929 307.4100 -61791.6227 -37433.3185 307.2130 217.4779 213.3807 351102.9852 17.3314 16.3589 PRESSURE: 39338500 190.424 -215.156 313.059 -215.156 56.4079 -209.006 313.059 -209.006 -689.369 GPRESSURE: 39338500 221.078 -77.6757 160.262 -54.8346 20.6003 -125.982 231.968 -220.164 -645.713 PRESSAVG: 39338500 52.1293 32.4343 2.86296 32.4343 -42.3963 -30.8253 2.86296 -30.8253 -10.8476 GPRESSAVG: 39338500 51.4768 34.2211 4.62831 31.5986 -42.6564 -31.381 1.95839 -33.0045 -10.8409 TIMING: 39338500 CPU: 6278.09, 0.00985312/step Wall: 6278.09, 0.00985312/step, 29.1803 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39338500 1879.4019 10397.2232 6926.3887 97.8302 -81628.1024 498.7611 0.0000 0.0000 24351.8863 -37476.6110 309.4669 -61828.4973 -37297.4312 308.5487 -147.5123 -134.6782 349461.8218 -0.3715 -0.6735 LDB: ============= START OF LOAD BALANCING ============== 6280.28 LDB: ============== END OF LOAD BALANCING =============== 6280.28 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6280.28 LDB: ============= START OF LOAD BALANCING ============== 6280.68 LDB: Largest compute 2528 load 0.042865 is 13.0% of average load 0.330689 LDB: Average compute 0.012477 is 3.8% of average load 0.330689 LDB: TIME 6280.68 LOAD: AVG 0.330689 MAX 0.359013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6280.69 LOAD: AVG 0.330689 MAX 0.359013 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6280.69 LOAD: AVG 0.330689 MAX 0.349327 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6280.69 LDB: =============== DONE WITH MIGRATION ================ 6280.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39339000 -412.919 358.782 12.3846 358.782 -11.9141 10.2345 12.3846 10.2345 -310.074 GPRESSURE: 39339000 -283.884 306.153 -95.2532 331.326 57.5562 20.2412 -20.5057 98.3444 -429.558 PRESSAVG: 39339000 37.4138 20.8518 17.7381 20.8518 -42.8737 32.9852 17.7381 32.9852 16.253 GPRESSAVG: 39339000 36.0355 21.1712 16.6768 20.8774 -43.0255 33.3608 20.3299 33.6946 16.4986 TIMING: 39339000 CPU: 6283, 0.0098142/step Wall: 6283, 0.0098142/step, 29.0637 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39339000 1885.4426 10475.8189 6925.6464 98.3078 -81725.5758 689.8249 0.0000 0.0000 24291.5841 -37358.9512 308.7006 -61650.5353 -37188.5883 308.7201 -244.9693 -218.6288 349904.5416 3.5977 3.1695 PRESSURE: 39339500 -409.755 2.9616 303.108 2.9616 -368.164 -75.8206 303.108 -75.8206 -468.413 GPRESSURE: 39339500 -270.152 166.499 182.043 72.0518 -441.308 -166.549 128.351 -53.7332 -377.977 PRESSAVG: 39339500 1.75989 -41.7099 52.4916 -41.7099 3.04547 -25.3243 52.4916 -25.3243 -5.81506 GPRESSAVG: 39339500 1.72872 -40.8473 51.5341 -42.2918 2.70594 -24.9841 52.4684 -23.6898 -5.83455 TIMING: 39339500 CPU: 6287.92, 0.00983585/step Wall: 6287.92, 0.00983585/step, 29.1264 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39339500 1936.2727 10429.0729 6855.3086 82.0038 -81323.6310 485.0895 0.0000 0.0000 24359.1879 -37176.6957 309.5597 -61535.8836 -36995.2357 308.7287 -415.4441 -363.1455 350564.8465 -0.3366 -0.4666 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 -122.93 272.805 -466.899 272.805 -727.848 257.375 -466.899 257.375 -224.942 GPRESSURE: 39340000 -84.7154 272.727 -395.22 112.056 -633.102 230.638 -690.079 69.3795 -232.805 PRESSAVG: 39340000 -30.2178 -20.9004 53.6046 -20.9004 36.2933 3.86315 53.6046 3.86315 27.8234 GPRESSAVG: 39340000 -30.0843 -20.7057 53.069 -20.1639 36.6015 3.85628 54.0452 0.669881 28.8938 TIMING: 39340000 CPU: 6292.85, 0.00986512/step Wall: 6292.85, 0.00986511/step, 29.2117 hours remaining, 3824.250000 MB of memory 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 1886.2079 10336.9715 6939.6331 85.8109 -81512.9044 467.4569 0.0000 0.0000 24382.6630 -37414.1611 309.8581 -61796.8241 -37236.0061 309.3093 -358.5734 -316.8739 349243.8122 11.2996 11.8037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39340000 LDB: ============= START OF LOAD BALANCING ============== 6296.03 LDB: ============== END OF LOAD BALANCING =============== 6296.03 LDB: =============== DONE WITH MIGRATION ================ 6296.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6296.42 LDB: Largest compute 2658 load 0.042341 is 12.8% of average load 0.331027 LDB: Average compute 0.012490 is 3.8% of average load 0.331027 LDB: TIME 6296.43 LOAD: AVG 0.331027 MAX 0.358478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6296.43 LOAD: AVG 0.331027 MAX 0.358478 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6296.43 LOAD: AVG 0.331027 MAX 0.350483 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6296.43 LDB: =============== DONE WITH MIGRATION ================ 6296.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39340500 -148.523 34.3132 -22.4517 34.3132 -218.596 28.313 -22.4517 28.313 -496.458 GPRESSURE: 39340500 -72.7871 142.796 -70.8756 58.4742 -237.646 30.3661 -20.613 -1.40999 -560.241 PRESSAVG: 39340500 -18.254 46.641 17.3566 46.641 38.9718 -32.3247 17.3566 -32.3247 12.962 GPRESSAVG: 39340500 -18.0971 45.7998 18.0345 44.7662 40.0264 -31.0241 17.9771 -32.4925 11.3321 TIMING: 39340500 CPU: 6297.76, 0.00982405/step Wall: 6297.76, 0.00982405/step, 29.0887 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39340500 1906.8231 10371.8985 6892.7391 90.7865 -81347.4831 428.6796 0.0000 0.0000 24480.7041 -37175.8522 311.1040 -61656.5563 -36993.5583 309.7502 -287.8590 -290.2246 349866.1927 11.2266 11.0871 PRESSURE: 39341000 200.933 38.5284 335.499 38.5284 800.95 73.2902 335.499 73.2902 -117.965 GPRESSURE: 39341000 113.894 40.2213 322.297 10.0693 844.444 -62.7358 264.045 143.781 -8.49074 PRESSAVG: 39341000 -37.944 8.99821 41.0015 8.99821 19.2285 -26.7935 41.0015 -26.7935 -22.2871 GPRESSAVG: 39341000 -39.743 7.75825 40.7204 8.99111 19.2847 -26.8663 42.011 -26.4275 -21.1637 TIMING: 39341000 CPU: 6302.62, 0.00970645/step Wall: 6302.62, 0.00970645/step, 28.7392 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39341000 1916.7609 10430.9522 6917.2513 94.6254 -81712.8126 868.1867 0.0000 0.0000 24365.3271 -37119.7090 309.6377 -61485.0362 -36948.7564 310.6366 294.6390 316.6156 349464.0399 -13.6675 -13.8740 PRESSURE: 39341500 -259.04 189.988 -251.537 189.988 -455.774 149.394 -251.537 149.394 341.435 GPRESSURE: 39341500 -186.083 383.343 -234.073 -3.12283 -509.338 -89.3513 -342.774 233.809 327.525 PRESSAVG: 39341500 -51.1037 32.9617 -16.5131 32.9617 51.896 -30.2586 -16.5131 -30.2586 -11.6677 GPRESSAVG: 39341500 -48.8326 31.072 -14.7545 31.6041 52.12 -29.7944 -16.2288 -31.6787 -14.1969 TIMING: 39341500 CPU: 6307.52, 0.0098083/step Wall: 6307.52, 0.0098083/step, 29.0394 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39341500 1946.4419 10484.4073 6839.8557 92.7587 -81357.0889 458.5924 0.0000 0.0000 24367.4220 -37167.6109 309.6644 -61535.0329 -36993.2659 310.0997 -124.4595 -122.6320 351054.4134 -3.6251 -3.6365 LDB: ============= START OF LOAD BALANCING ============== 6311.67 LDB: ============== END OF LOAD BALANCING =============== 6311.67 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6311.68 LDB: ============= START OF LOAD BALANCING ============== 6312.07 LDB: Largest compute 78 load 0.045790 is 13.8% of average load 0.331485 LDB: Average compute 0.012468 is 3.8% of average load 0.331485 LDB: TIME 6312.08 LOAD: AVG 0.331485 MAX 0.359305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6312.08 LOAD: AVG 0.331485 MAX 0.359305 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6312.08 LOAD: AVG 0.331485 MAX 0.35078 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6312.08 LDB: =============== DONE WITH MIGRATION ================ 6312.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39342000 556.467 -156.903 -35.1549 -156.903 145.247 184.307 -35.1549 184.307 336.778 GPRESSURE: 39342000 681.181 -271.083 9.27716 35.5316 85.421 11.0014 6.07188 119.154 265.546 PRESSAVG: 39342000 41.4465 23.7259 -58.3455 23.7259 -41.1452 0.911433 -58.3455 0.911433 -38.6754 GPRESSAVG: 39342000 41.9096 23.4805 -58.1019 22.8934 -40.8009 2.47379 -56.2864 -0.760677 -36.9139 TIMING: 39342000 CPU: 6312.44, 0.0098364/step Wall: 6312.44, 0.00983641/step, 29.1212 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39342000 1926.9227 10568.1198 6866.8039 89.9629 -81609.8903 704.5031 0.0000 0.0000 24134.6997 -37318.8782 306.7069 -61453.5778 -37144.7587 309.4038 346.1643 344.0491 348484.1808 -12.7914 -11.9350 PRESSURE: 39342500 -40.4773 52.2815 124.493 52.2815 -82.368 50.5531 124.493 50.5531 -100.655 GPRESSURE: 39342500 46.4557 43.5328 -24.7762 -2.43697 -147.657 -4.64244 300.057 70.1797 -75.7423 PRESSAVG: 39342500 2.9272 30.1334 14.5563 30.1334 28.0016 6.58307 14.5563 6.58307 1.35444 GPRESSAVG: 39342500 2.6419 30.8551 14.9453 31.9131 25.0534 8.37568 13.324 6.68242 2.75919 TIMING: 39342500 CPU: 6317.35, 0.00982116/step Wall: 6317.35, 0.00982116/step, 29.0747 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39342500 1845.7404 10428.4211 6896.8604 94.9483 -81263.5554 414.4520 0.0000 0.0000 24472.2249 -37110.9082 310.9962 -61583.1331 -36937.8312 309.2391 -74.5002 -58.9811 350314.3713 10.7611 10.1515 PRESSURE: 39343000 270.987 -24.164 28.9614 -24.164 -618.438 147.262 28.9614 147.262 -60.2998 GPRESSURE: 39343000 312.745 84.0779 129.439 174.322 -480.317 115.57 -59.9123 82.3198 -172.011 PRESSAVG: 39343000 -35.8117 -33.4018 -8.33366 -33.4018 -33.8378 9.1695 -8.33366 9.1695 9.90314 GPRESSAVG: 39343000 -35.4446 -31.763 -10.6331 -34.2707 -34.0921 8.86698 -9.19137 7.97921 10.1521 TIMING: 39343000 CPU: 6322.26, 0.00982768/step Wall: 6322.26, 0.00982768/step, 29.0927 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39343000 1870.9732 10648.5630 6898.6831 83.9122 -81673.6089 800.8258 0.0000 0.0000 24403.7127 -36966.9390 310.1256 -61370.6517 -36787.4881 310.6383 -135.9170 -113.1942 349974.0907 -19.9155 -19.7949 LDB: ============= START OF LOAD BALANCING ============== 6327.4 LDB: ============== END OF LOAD BALANCING =============== 6327.4 LDB: =============== DONE WITH MIGRATION ================ 6327.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6327.79 LDB: Largest compute 78 load 0.047632 is 14.4% of average load 0.330310 LDB: Average compute 0.012472 is 3.8% of average load 0.330310 LDB: TIME 6327.79 LOAD: AVG 0.33031 MAX 0.362144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6327.79 LOAD: AVG 0.33031 MAX 0.362144 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6327.8 LOAD: AVG 0.33031 MAX 0.349957 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6327.8 LDB: =============== DONE WITH MIGRATION ================ 6327.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39343500 193.298 -574.808 25.1721 -574.808 -54.5447 -59.2303 25.1721 -59.2303 -1017.76 GPRESSURE: 39343500 178.301 -647.932 210.659 -480.829 -95.7884 49.5217 -61.0177 245.737 -856.469 PRESSAVG: 39343500 -34.1809 17.1271 20.7999 17.1271 29.6863 9.9711 20.7999 9.9711 -5.36485 GPRESSAVG: 39343500 -36.9017 14.6112 21.2587 17.9096 30.5082 9.817 22.3913 9.97578 -4.20236 TIMING: 39343500 CPU: 6327.19, 0.00985925/step Wall: 6327.19, 0.00985925/step, 29.1848 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39343500 1918.4391 10516.0132 6853.1407 87.1184 -81577.0113 604.4461 0.0000 0.0000 24547.4873 -37050.3666 311.9527 -61597.8539 -36875.0514 310.6151 -293.0026 -257.9855 349281.6048 -3.2865 -3.5320 PRESSURE: 39344000 -56.3218 -136.797 57.3512 -136.797 2.73686 371.707 57.3512 371.707 158.784 GPRESSURE: 39344000 -156.606 -91.5314 198.784 -22.7977 48.5524 375.211 -79.4164 211.861 233.932 PRESSAVG: 39344000 4.70077 -4.05667 -1.29519 -4.05667 -16.9443 28.881 -1.29519 28.881 19.5135 GPRESSAVG: 39344000 6.33386 -5.65536 -2.84701 -5.22555 -19.181 28.4628 -2.63735 30.0881 19.5052 TIMING: 39344000 CPU: 6332.09, 0.009787/step Wall: 6332.09, 0.009787/step, 28.9695 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39344000 1923.6803 10396.3216 6927.7393 96.5229 -81609.2813 747.0043 0.0000 0.0000 24182.0626 -37335.9503 307.3088 -61518.0130 -37159.3477 310.6266 35.0663 41.9592 349678.7109 2.4233 2.2194 PRESSURE: 39344500 32.443 -234.036 212.288 -234.036 188.374 140.784 212.288 140.784 -26.0885 GPRESSURE: 39344500 91.7532 -265.575 66.4296 -183.531 157.657 245.087 125.047 169.374 -31.3645 PRESSAVG: 39344500 -0.598942 0.506434 23.8194 0.506434 -46.4745 15.0023 23.8194 15.0023 7.92311 GPRESSAVG: 39344500 -0.238055 -0.437738 22.8339 0.613322 -45.9213 16.0192 23.6447 12.358 8.79918 TIMING: 39344500 CPU: 6337, 0.00983056/step Wall: 6337, 0.00983056/step, 29.0971 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39344500 1895.7154 10371.7966 6914.9317 78.0284 -81527.3660 772.9689 0.0000 0.0000 24310.5806 -37183.3445 308.9420 -61493.9250 -37011.0483 309.1944 64.9096 72.6818 350420.7716 -13.0501 -12.4534 LDB: ============= START OF LOAD BALANCING ============== 6343.12 LDB: ============== END OF LOAD BALANCING =============== 6343.12 LDB: =============== DONE WITH MIGRATION ================ 6343.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6343.52 LDB: Largest compute 78 load 0.046877 is 14.1% of average load 0.332077 LDB: Average compute 0.012505 is 3.8% of average load 0.332077 LDB: TIME 6343.52 LOAD: AVG 0.332077 MAX 0.356519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6343.52 LOAD: AVG 0.332077 MAX 0.356519 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6343.53 LOAD: AVG 0.332077 MAX 0.351549 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6343.53 LDB: =============== DONE WITH MIGRATION ================ 6343.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 39345000 44.7759 -260.227 -36.2544 -260.227 -401.281 -93.9227 -36.2544 -93.9227 111.753 GPRESSURE: 39345000 -19.9307 -345.139 -30.936 -215.869 -264.878 -190.032 -133.766 -257.642 111.139 PRESSAVG: 39345000 27.9209 0.358745 105.897 0.358745 -23.0503 7.59452 105.897 7.59452 20.9698 GPRESSAVG: 39345000 28.5904 -2.60886 109.333 1.07558 -23.8654 6.83532 104.482 6.42644 20.113 TIMING: 39345000 CPU: 6341.94, 0.00986828/step Wall: 6341.94, 0.00986828/step, 29.2074 hours remaining, 3824.250000 MB of memory 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 1873.7548 10513.9673 6888.6677 91.2013 -81556.1414 611.2139 0.0000 0.0000 24277.4668 -37299.8695 308.5212 -61577.3364 -37127.0477 309.3606 -81.5839 -57.8899 349364.4265 8.6135 8.2793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39345000 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: 39345500 -95.2433 119.519 -77.8742 119.519 -83.1877 -276.628 -77.8742 -276.628 -107.443 GPRESSURE: 39345500 -148.142 147.99 -61.5678 -111.225 -13.3939 -405.252 -172.747 -399.679 -39.2769 PRESSAVG: 39345500 19.0493 25.6718 16.5488 25.6718 -12.5045 -27.6204 16.5488 -27.6204 -15.5349 GPRESSAVG: 39345500 19.9083 26.5467 15.0861 25.3161 -12.1835 -27.4083 18.4612 -26.9688 -15.9187 TIMING: 39345500 CPU: 6346.91, 0.00995742/step Wall: 6346.91, 0.00995742/step, 29.4698 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39345500 1909.7028 10431.7597 6841.4471 90.8872 -81464.4542 573.9726 0.0000 0.0000 24318.5374 -37298.1474 309.0431 -61616.6847 -37118.7257 309.2670 -95.2913 -66.9374 351141.9196 -2.9967 -2.7313 PRESSURE: 39346000 371.272 316.043 346.871 316.043 -412.109 213.088 346.871 213.088 -274.763 GPRESSURE: 39346000 195.1 177.028 196.925 270.415 -262.533 452.23 337.511 168.843 -159.009 PRESSAVG: 39346000 -4.69041 -0.89137 -9.97513 -0.89137 -57.1767 28.7312 -9.97513 28.7312 5.76147 GPRESSAVG: 39346000 -6.44533 1.52549 -8.62427 -1.4774 -56.9204 27.0194 -6.55019 28.1353 7.2067 TIMING: 39346000 CPU: 6351.85, 0.00987221/step Wall: 6351.85, 0.00987221/step, 29.2162 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39346000 1895.4123 10471.5890 6954.6407 96.4874 -81527.2121 673.5243 0.0000 0.0000 24206.0516 -37229.5068 307.6137 -61435.5584 -37049.2049 309.1738 -105.1998 -75.4805 351127.2331 -18.7019 -18.7197 PRESSURE: 39346500 81.5055 86.2492 260.171 86.2492 -289.69 -99.599 260.171 -99.599 441.622 GPRESSURE: 39346500 147.765 -9.17173 375.835 16.2652 -271.99 -79.2453 142.006 -152.598 471.515 PRESSAVG: 39346500 0.33914 57.7891 109.575 57.7891 -16.2069 -1.70037 109.575 -1.70037 -27.8545 GPRESSAVG: 39346500 1.51278 57.2694 108.288 58.0522 -16.978 0.0533087 108.374 0.196236 -29.0931 TIMING: 39346500 CPU: 6356.8, 0.0098992/step Wall: 6356.8, 0.0098992/step, 29.2948 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39346500 1881.0932 10396.9084 6887.8358 96.0818 -81434.0271 500.7717 0.0000 0.0000 24595.9689 -37075.3675 312.5688 -61671.3364 -36890.5415 309.9648 77.8125 115.7631 350274.6183 -14.5741 -14.8528 LDB: ============= START OF LOAD BALANCING ============== 6358.99 LDB: ============== END OF LOAD BALANCING =============== 6358.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6358.99 LDB: ============= START OF LOAD BALANCING ============== 6359.39 LDB: Largest compute 78 load 0.045509 is 13.7% of average load 0.332033 LDB: Average compute 0.012481 is 3.8% of average load 0.332033 LDB: TIME 6359.39 LOAD: AVG 0.332033 MAX 0.365028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6359.39 LOAD: AVG 0.332033 MAX 0.365028 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6359.4 LOAD: AVG 0.332033 MAX 0.351542 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6359.4 LDB: =============== DONE WITH MIGRATION ================ 6359.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39347000 20.4836 -175.151 254.662 -175.151 -81.6473 119.717 254.662 119.717 509.751 GPRESSURE: 39347000 138.066 -186.264 135.18 -175.882 -64.0487 253.003 185.104 63.3761 392.927 PRESSAVG: 39347000 6.55123 -8.74924 22.1522 -8.74924 -25.6122 -10.7978 22.1522 -10.7978 12.1663 GPRESSAVG: 39347000 5.63484 -8.2238 21.0862 -8.56677 -24.706 -10.9079 21.7459 -11.5173 12.7687 TIMING: 39347000 CPU: 6361.77, 0.00994591/step Wall: 6361.77, 0.00994591/step, 29.4316 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39347000 1872.2343 10358.1696 6903.3184 93.5480 -81404.2263 513.7078 0.0000 0.0000 24462.7692 -37200.4790 310.8761 -61663.2482 -37020.2409 309.6862 149.5290 155.6483 350153.2429 -2.2982 -2.1008 PRESSURE: 39347500 105.799 -100.659 -130.312 -100.659 -87.6608 -12.2559 -130.312 -12.2559 -391.628 GPRESSURE: 39347500 117.264 -152.811 -164.07 -103.434 -31.7596 119.128 -123.764 283.495 -360.299 PRESSAVG: 39347500 81.5534 -48.8421 -97.7392 -48.8421 -105.742 -50.8935 -97.7392 -50.8935 15.4363 GPRESSAVG: 39347500 81.8463 -49.2707 -97.8105 -46.3628 -103.379 -50.2715 -99.4296 -48.7016 15.7125 TIMING: 39347500 CPU: 6366.72, 0.00989012/step Wall: 6366.72, 0.00989011/step, 29.2651 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39347500 1979.0536 10435.0358 6817.4501 83.0563 -81603.0215 656.6488 0.0000 0.0000 24280.5851 -37351.1917 308.5608 -61631.7768 -37176.6513 308.4344 -124.4964 -91.5983 349567.8699 -2.9174 -1.9400 PRESSURE: 39348000 -602.977 -127.027 -5.01078 -127.027 -488.159 100.379 -5.01078 100.379 -58.0862 GPRESSURE: 39348000 -705.237 -206.653 102.127 -103.286 -315.469 101.132 45.0554 163.26 -78.8878 PRESSAVG: 39348000 43.8206 -54.6394 -18.8647 -54.6394 -42.1599 -79.9888 -18.8647 -79.9888 19.0609 GPRESSAVG: 39348000 46.8373 -53.1057 -19.0441 -53.1786 -43.0445 -81.9956 -19.5272 -80.3731 18.8617 TIMING: 39348000 CPU: 6371.65, 0.00986413/step Wall: 6371.65, 0.00986414/step, 29.1869 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39348000 1885.6714 10335.3379 6822.5191 89.1761 -81719.9308 629.4565 0.0000 0.0000 24421.7858 -37535.9841 310.3552 -61957.7699 -37352.0563 308.8464 -383.0741 -366.5313 350211.3804 6.9072 7.5515 LDB: ============= START OF LOAD BALANCING ============== 6374.83 LDB: ============== END OF LOAD BALANCING =============== 6374.83 LDB: =============== DONE WITH MIGRATION ================ 6374.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6375.23 LDB: Largest compute 78 load 0.044610 is 13.6% of average load 0.329186 LDB: Average compute 0.012468 is 3.8% of average load 0.329186 LDB: TIME 6375.23 LOAD: AVG 0.329186 MAX 0.357628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6375.23 LOAD: AVG 0.329186 MAX 0.357628 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6375.24 LOAD: AVG 0.329186 MAX 0.348703 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6375.24 LDB: =============== DONE WITH MIGRATION ================ 6375.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 39348500 -159.017 78.8086 -201.97 78.8086 -53.7251 63.5658 -201.97 63.5658 363.636 GPRESSURE: 39348500 -91.0228 -231.256 -206.061 -160.88 33.9484 -91.3496 -69.345 101.346 375.727 PRESSAVG: 39348500 19.1758 -19.6351 65.7422 -19.6351 -29.0174 -8.62627 65.7422 -8.62627 -2.80498 GPRESSAVG: 39348500 16.0555 -19.7599 66.0982 -19.0098 -27.2352 -7.56142 64.1845 -8.18239 -5.61988 TIMING: 39348500 CPU: 6376.6, 0.00989386/step Wall: 6376.6, 0.00989386/step, 29.2734 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39348500 1940.7325 10346.3652 6909.6364 81.4148 -81578.9909 573.4316 0.0000 0.0000 24186.3984 -37541.0121 307.3639 -61727.4105 -37360.0445 308.6782 50.2978 106.2176 349606.4139 -4.2155 -5.5999 PRESSURE: 39349000 347.163 -113.514 44.7946 -113.514 302.907 64.2089 44.7946 64.2089 319.859 GPRESSURE: 39349000 398 -101.261 104.737 -110.524 340.257 232.868 -66.2396 62.7135 301.964 PRESSAVG: 39349000 -47.7068 -6.0692 1.95824 -6.0692 20.4255 -31.8832 1.95824 -31.8832 30.6504 GPRESSAVG: 39349000 -47.9822 -6.13814 2.16083 -5.75878 20.7926 -32.4271 1.02668 -33.2507 29.8787 TIMING: 39349000 CPU: 6381.55, 0.00989906/step Wall: 6381.55, 0.00989906/step, 29.2875 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39349000 1842.9973 10274.0678 6894.8873 81.4605 -81721.4364 798.9235 0.0000 0.0000 24466.0827 -37363.0173 310.9182 -61829.0999 -37180.6597 308.9420 323.3098 346.7401 350267.9728 1.1230 0.8964 PRESSURE: 39349500 -89.634 -92.8749 -442.336 -92.8749 237.262 132.386 -442.336 132.386 410.057 GPRESSURE: 39349500 191.073 17.9228 -364.564 51.8771 158.983 64.697 -451.783 77.4854 324.131 PRESSAVG: 39349500 74.6482 61.2374 -4.03539 61.2374 -29.1524 10.9785 -4.03539 10.9785 -1.51965 GPRESSAVG: 39349500 74.7392 63.4054 -3.1307 58.7805 -30.2326 14.0341 -5.53783 11.9557 -2.85701 TIMING: 39349500 CPU: 6386.47, 0.00985771/step Wall: 6386.47, 0.00985771/step, 29.1638 hours remaining, 3824.250000 MB of memory in use. ENERGY: 39349500 1881.3996 10367.7791 6923.1850 97.2404 -81571.3919 705.2685 0.0000 0.0000 24644.7090 -36951.8105 313.1882 -61596.5194 -36765.8155 310.0364 185.8950 224.7292 349530.6486 14.6587 13.8832 LDB: ============= START OF LOAD BALANCING ============== 6390.64 LDB: ============== END OF LOAD BALANCING =============== 6390.64 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6390.64 LDB: ============= START OF LOAD BALANCING ============== 6391.04 LDB: Largest compute 78 load 0.051836 is 15.6% of average load 0.331263 LDB: Average compute 0.012516 is 3.8% of average load 0.331263 LDB: TIME 6391.04 LOAD: AVG 0.331263 MAX 0.364654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3824.25 MB LDB: TIME 6391.04 LOAD: AVG 0.331263 MAX 0.364654 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: TIME 6391.04 LOAD: AVG 0.331263 MAX 0.350943 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3824.25 MB LDB: ============== END OF LOAD BALANCING =============== 6391.05 LDB: =============== DONE WITH MIGRATION ================ 6391.05 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 96.4372 131.483 -189.338 131.483 302.113 119.284 -189.338 119.284 329.184 GPRESSURE: 39350000 149.68 60.8653 -117.15 111.033 337.816 -9.20883 -381.639 109.169 330.812 PRESSAVG: 39350000 22.6338 32.2346 -11.8164 32.2346 -41.5681 -18.0459 -11.8164 -18.0459 -21.7725 GPRESSAVG: 39350000 24.2385 30.3199 -13.1239 33.5206 -40.2497 -19.3116 -10.1247 -19.221 -22.8024 TIMING: 39350000 CPU: 6391.43, 0.0099013/step Wall: 6391.43, 0.0099013/step, 29.2913 hours remaining, 3830.250000 MB of memory 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 1889.3945 10477.7109 6836.6206 97.1931 -81648.3404 752.1618 0.0000 0.0000 24564.2189 -37031.0406 312.1653 -61595.2595 -36849.6165 311.4199 242.5779 272.7693 349681.8845 -13.5689 -12.9379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39350000 PRESSURE: 39350500 -539.902 122.457 543.173 122.457 -683.654 294.885 543.173 294.885 69.5429 GPRESSURE: 39350500 -453.54 152.327 339.9 97.3982 -530.394 157.764 326.458 322.389 -84.6101 PRESSAVG: 39350500 24.2886 38.0818 38.9153 38.0818 -48.6581 29.3126 38.9153 29.3126 -10.1432 GPRESSAVG: 39350500 25.0669 38.6876 40.373 36.4599 -49.2934 30.9676 37.47 29.1577 -9.94344 TIMING: 39350500 CPU: 6396.35, 0.00985774/step Wall: 6396.35, 0.00985774/step, 29.1611 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39350500 2004.3305 10356.6034 6851.7788 89.2905 -81499.7621 591.1007 0.0000 0.0000 24405.8577 -37200.8006 310.1528 -61606.6583 -37031.7068 310.7023 -384.6710 -356.1815 350785.9594 -11.5042 -11.3899 PRESSURE: 39351000 147.586 48.2946 105.203 48.2946 -372.622 415.318 105.203 415.318 -225.363 GPRESSURE: 39351000 210.472 -19.8642 -49.2853 -123.098 -433.443 403.261 78.6849 442.987 -163.775 PRESSAVG: 39351000 20.3309 15.9611 -0.440583 15.9611 5.82566 2.18565 -0.440583 2.18565 14.8777 GPRESSAVG: 39351000 21.9312 15.0389 0.0805841 15.676 5.76648 1.94771 -0.0684163 1.20494 15.3516 TIMING: 39351000 CPU: 6401.31, 0.00990463/step Wall: 6401.31, 0.00990463/step, 29.2985 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39351000 1893.8599 10496.2863 6847.9812 79.7780 -81676.7544 715.0799 0.0000 0.0000 24580.9200 -37062.8491 312.3775 -61643.7691 -36893.5454 311.0267 -150.1330 -128.9152 348836.9831 13.6781 14.3498 LDB: ============= START OF LOAD BALANCING ============== 6406.48 LDB: ============== END OF LOAD BALANCING =============== 6406.48 LDB: =============== DONE WITH MIGRATION ================ 6406.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6406.87 LDB: Largest compute 78 load 0.046789 is 14.2% of average load 0.330486 LDB: Average compute 0.012501 is 3.8% of average load 0.330486 LDB: TIME 6406.88 LOAD: AVG 0.330486 MAX 0.361481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6406.88 LOAD: AVG 0.330486 MAX 0.361481 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6406.88 LOAD: AVG 0.330486 MAX 0.350111 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6406.89 LDB: =============== DONE WITH MIGRATION ================ 6406.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39351500 276.258 -340.196 -108.713 -340.196 17.9973 -230.293 -108.713 -230.293 188.372 GPRESSURE: 39351500 369.109 -78.5664 -138.039 -206.214 -2.06421 -66.25 -182.021 -266.597 224.494 PRESSAVG: 39351500 49.0232 32.1277 27.2632 32.1277 -65.5374 17.9154 27.2632 17.9154 9.06284 GPRESSAVG: 39351500 48.1695 32.5082 25.8969 31.0554 -64.7327 18.0406 26.8351 17.5074 9.71261 TIMING: 39351500 CPU: 6406.28, 0.00993737/step Wall: 6406.28, 0.00993737/step, 29.3939 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39351500 1901.7134 10478.7583 6875.3208 99.5194 -81178.6497 423.3826 0.0000 0.0000 24290.1777 -37109.7775 308.6827 -61399.9553 -36939.6803 310.6674 160.8755 197.1793 348883.0130 -2.4838 -2.2835 PRESSURE: 39352000 130.577 8.22208 13.7762 8.22208 50.7563 -198.166 13.7762 -198.166 -63.071 GPRESSURE: 39352000 117.696 129.205 74.1224 49.813 98.9586 -370.848 90.5203 -247.026 -2.81513 PRESSAVG: 39352000 22.0669 29.0785 -61.1884 29.0785 -61.9216 -20.9176 -61.1884 -20.9176 -6.03487 GPRESSAVG: 39352000 23.4831 28.0666 -59.8089 28.427 -62.933 -22.6139 -62.0302 -22.0355 -4.56098 TIMING: 39352000 CPU: 6411.25, 0.00994907/step Wall: 6411.25, 0.00994907/step, 29.4271 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39352000 1971.6635 10485.9452 6915.8713 87.0187 -81321.4705 496.6021 0.0000 0.0000 24650.6504 -36713.7194 313.2637 -61364.3698 -36540.0963 311.6056 39.4209 71.2798 348493.4434 -15.2965 -14.6703 PRESSURE: 39352500 -24.3376 8.66261 74.2399 8.66261 -120.701 171.887 74.2399 171.887 305.2 GPRESSURE: 39352500 -29.0283 147.77 28.9311 48.5347 -116.608 50.1141 51.9402 177.788 254.06 PRESSAVG: 39352500 58.3087 0.570806 8.11614 0.570806 -23.0926 -9.55918 8.11614 -9.55918 0.43156 GPRESSAVG: 39352500 57.9645 -0.0910428 8.88444 -0.238937 -21.2685 -7.93791 7.39469 -8.5207 -0.452357 TIMING: 39352500 CPU: 6416.2, 0.00990572/step Wall: 6416.2, 0.00990572/step, 29.2976 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39352500 1903.6324 10536.3342 6892.8872 90.4537 -81302.7458 673.7881 0.0000 0.0000 24615.5827 -36590.0677 312.8180 -61205.6504 -36412.0368 313.4408 53.3870 36.1412 350840.4808 11.8825 12.0812 LDB: ============= START OF LOAD BALANCING ============== 6422.31 LDB: ============== END OF LOAD BALANCING =============== 6422.31 LDB: =============== DONE WITH MIGRATION ================ 6422.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6422.71 LDB: Largest compute 78 load 0.049170 is 14.9% of average load 0.330692 LDB: Average compute 0.012478 is 3.8% of average load 0.330692 LDB: TIME 6422.71 LOAD: AVG 0.330692 MAX 0.360422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6422.71 LOAD: AVG 0.330692 MAX 0.360422 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6422.71 LOAD: AVG 0.330692 MAX 0.350291 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6422.72 LDB: =============== DONE WITH MIGRATION ================ 6422.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 39353000 415.788 -189.91 415.716 -189.91 147.808 202.478 415.716 202.478 96.9856 GPRESSURE: 39353000 388.532 -155.953 427.506 -236.562 239.562 115.392 249.798 114.773 166.723 PRESSAVG: 39353000 53.9103 3.9423 32.739 3.9423 -6.65752 6.40669 32.739 6.40669 17.4107 GPRESSAVG: 39353000 55.0988 3.49699 34.3316 5.59161 -5.59568 7.73302 33.7716 7.31658 16.8442 TIMING: 39353000 CPU: 6421.11, 0.00982014/step Wall: 6421.11, 0.00982014/step, 29.0431 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39353000 1937.5910 10642.6290 6892.5694 100.2362 -81188.1385 609.4350 0.0000 0.0000 24390.9132 -36614.7646 309.9629 -61005.6778 -36442.8223 313.2398 220.1941 264.9387 349491.2063 21.5545 22.1158 PRESSURE: 39353500 289.212 -240.99 262.298 -240.99 -280.823 102.953 262.298 102.953 483.489 GPRESSURE: 39353500 225.576 -80.1733 226.869 -128.482 -161.474 -133.826 500.161 242.696 478.387 PRESSAVG: 39353500 57.2112 -3.12066 -12.8215 -3.12066 -81.027 -5.63195 -12.8215 -5.63195 13.2211 GPRESSAVG: 39353500 58.1533 -4.49826 -12.1184 -2.14599 -80.2899 -4.56747 -12.0515 -4.47048 14.5591 TIMING: 39353500 CPU: 6426.04, 0.00984954/step Wall: 6426.04, 0.00984954/step, 29.1286 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39353500 1931.3513 10537.8140 6777.4519 84.8829 -81533.2209 724.3256 0.0000 0.0000 24518.5631 -36958.8321 311.5851 -61477.3952 -36783.1938 311.6999 163.9592 180.8297 349855.6813 -3.5316 -2.5258 PRESSURE: 39354000 374.618 242.332 -218.774 242.332 111.637 -147.967 -218.774 -147.967 -584.058 GPRESSURE: 39354000 327.67 123.176 -30.1491 271.186 88.8528 -75.367 -147.749 -141.671 -528.303 PRESSAVG: 39354000 -45.7238 46.5528 40.4053 46.5528 30.1128 -38.2897 40.4053 -38.2897 3.94075 GPRESSAVG: 39354000 -45.1944 45.0323 42.6973 48.716 28.8162 -38.7961 39.6953 -39.0622 3.56724 TIMING: 39354000 CPU: 6430.95, 0.00982594/step Wall: 6430.95, 0.00982594/step, 29.0575 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39354000 1925.4381 10475.8180 6866.8779 86.1278 -81490.5779 655.7965 0.0000 0.0000 24310.7350 -37169.7847 308.9440 -61480.5197 -36980.5516 310.4914 -32.6011 -37.2602 349860.5256 -3.8901 -4.2703 PRESSURE: 39354500 -241.752 -183.917 188.686 -183.917 206.494 -53.1163 188.686 -53.1163 -495.581 GPRESSURE: 39354500 -144.621 -193.99 121.625 -150.091 242.801 -64.5708 189.051 301.338 -567.192 PRESSAVG: 39354500 31.5887 -28.8344 43.3912 -28.8344 -17.2591 -34.7585 43.3912 -34.7585 -8.27397 GPRESSAVG: 39354500 30.6456 -29.2109 41.1166 -28.3533 -17.6014 -35.1804 43.1435 -36.7458 -8.87232 TIMING: 39354500 CPU: 6435.88, 0.00985595/step Wall: 6435.88, 0.00985595/step, 29.1449 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39354500 1902.5336 10514.7072 6899.2651 84.7144 -81809.6142 741.0559 0.0000 0.0000 24342.3983 -37324.9397 309.3464 -61667.3380 -37152.6491 309.9705 -176.9464 -156.3375 349248.0248 2.0185 1.3906 LDB: ============= START OF LOAD BALANCING ============== 6438.07 LDB: ============== END OF LOAD BALANCING =============== 6438.07 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6438.07 LDB: ============= START OF LOAD BALANCING ============== 6438.47 LDB: Largest compute 78 load 0.049127 is 14.8% of average load 0.330905 LDB: Average compute 0.012460 is 3.8% of average load 0.330905 LDB: TIME 6438.47 LOAD: AVG 0.330905 MAX 0.365638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6438.47 LOAD: AVG 0.330905 MAX 0.365638 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6438.48 LOAD: AVG 0.330905 MAX 0.350536 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6438.48 LDB: =============== DONE WITH MIGRATION ================ 6438.48 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 546.442 -31.3516 22.3518 -31.3516 511.712 129.188 22.3518 129.188 990.809 GPRESSURE: 39355000 654.017 14.1923 92.311 -78.1533 618.684 140.215 -115.614 -46.2081 748.763 PRESSAVG: 39355000 36.6817 -60.9787 11.3797 -60.9787 23.9563 1.40403 11.3797 1.40403 4.30438 GPRESSAVG: 39355000 37.0308 -61.7059 12.8095 -61.4494 25.1688 1.63396 8.61912 1.08662 5.89906 TIMING: 39355000 CPU: 6440.85, 0.00994037/step Wall: 6440.85, 0.00994037/step, 29.3931 hours remaining, 3830.250000 MB of memory 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 1869.1631 10417.5373 6840.1753 90.9247 -81601.9542 782.8717 0.0000 0.0000 24424.2332 -37177.0490 310.3863 -61601.2821 -36998.2003 310.7909 682.9878 673.8216 348801.7367 21.6475 22.6995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39355000 PRESSURE: 39355500 -30.45 -114.47 4.92415 -114.47 279.508 -107.392 4.92415 -107.392 -230.566 GPRESSURE: 39355500 109.312 -86.8299 175.895 -129.129 135.751 -37.1855 -58.7172 -159.583 -219.928 PRESSAVG: 39355500 10.796 -4.24877 -31.8373 -4.24877 -40.7618 55.628 -31.8373 55.628 -17.8201 GPRESSAVG: 39355500 10.1883 -4.29783 -34.0546 -5.88569 -38.9724 56.8075 -31.1434 55.8938 -16.8514 TIMING: 39355500 CPU: 6445.76, 0.00981775/step Wall: 6445.76, 0.00981775/step, 29.0292 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39355500 1924.0536 10295.7812 6868.9605 86.7335 -81961.2822 1005.6281 0.0000 0.0000 24259.6664 -37520.4588 308.2950 -61780.1253 -37341.4858 309.1560 6.1639 8.3785 349557.9445 -15.9286 -15.2119 PRESSURE: 39356000 130.328 172.523 117.723 172.523 -425.034 235.397 117.723 235.397 -452.897 GPRESSURE: 39356000 76.1179 208.271 11.752 269.472 -305.414 75.3357 148.008 88.916 -401.375 PRESSAVG: 39356000 2.36522 -23.2437 26.4403 -23.2437 19.5677 -9.0362 26.4403 -9.0362 -5.27233 GPRESSAVG: 39356000 1.55826 -22.8633 26.1047 -24.0072 21.3311 -8.20065 25.1992 -9.28904 -6.23893 TIMING: 39356000 CPU: 6450.7, 0.00988091/step Wall: 6450.7, 0.00988091/step, 29.2146 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39356000 1880.3718 10507.2380 6838.4692 102.9320 -81685.1728 748.4064 0.0000 0.0000 24158.4937 -37449.2617 307.0093 -61607.7554 -37269.7605 309.6002 -249.2013 -210.2237 349781.5846 5.5535 5.5501 LDB: ============= START OF LOAD BALANCING ============== 6453.88 LDB: ============== END OF LOAD BALANCING =============== 6453.88 LDB: =============== DONE WITH MIGRATION ================ 6453.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6454.27 LDB: Largest compute 78 load 0.048348 is 14.7% of average load 0.329864 LDB: Average compute 0.012500 is 3.8% of average load 0.329864 LDB: TIME 6454.27 LOAD: AVG 0.329864 MAX 0.357431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6454.28 LOAD: AVG 0.329864 MAX 0.357431 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6454.28 LOAD: AVG 0.329864 MAX 0.349485 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6454.28 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6454.28 PRESSURE: 39356500 116.823 269.066 191.345 269.066 -247.161 -35.8253 191.345 -35.8253 -253.564 GPRESSURE: 39356500 148.1 271.757 212.491 177.331 -226.552 -134.437 60.0786 -156.379 -278.558 PRESSAVG: 39356500 45.7343 76.7795 39.3018 76.7795 -21.978 -8.51312 39.3018 -8.51312 13.3474 GPRESSAVG: 39356500 46.4263 76.1436 38.8797 77.279 -20.1507 -8.54904 39.8225 -10.1423 15.1617 TIMING: 39356500 CPU: 6455.6, 0.00981027/step Wall: 6455.6, 0.00981027/step, 29.0043 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39356500 1899.9866 10506.3698 6845.9090 88.3224 -81488.0502 512.6607 0.0000 0.0000 24325.6687 -37309.1330 309.1338 -61634.8017 -37126.9294 309.6353 -127.9672 -119.0033 349612.9189 12.3679 13.8124 PRESSURE: 39357000 52.0791 299.743 170.019 299.743 72.7014 110.933 170.019 110.933 222.682 GPRESSURE: 39357000 -101.096 369.306 179.489 220.432 171.824 11.3069 96.6996 85.1587 369.009 PRESSAVG: 39357000 77.207 81.3125 -14.1585 81.3125 -50.4805 28.8001 -14.1585 28.8001 -9.87399 GPRESSAVG: 39357000 78.0414 82.2298 -12.1444 80.3703 -50.631 29.8891 -13.8517 29.3436 -10.1878 TIMING: 39357000 CPU: 6460.5, 0.00980014/step Wall: 6460.5, 0.00980014/step, 28.973 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39357000 1935.1435 10550.1528 6876.5703 93.2689 -81713.5221 644.9375 0.0000 0.0000 24242.3428 -37371.1065 308.0748 -61613.4493 -37203.3575 309.6959 115.8210 146.5789 347885.6747 5.6175 5.7409 PRESSURE: 39357500 119.386 134.211 113.632 134.211 -534.682 543.906 113.632 543.906 -408.173 GPRESSURE: 39357500 192.624 55.4333 144.07 127.408 -569.664 541.877 53.4459 550.794 -321.701 PRESSAVG: 39357500 35.4692 72.4085 40.8907 72.4085 0.341638 69.0934 40.8907 69.0934 -0.681018 GPRESSAVG: 39357500 33.7817 71.3795 41.1121 71.0459 2.31915 69.3155 41.0046 68.4178 1.21921 TIMING: 39357500 CPU: 6465.4, 0.00980208/step Wall: 6465.4, 0.00980208/step, 28.9774 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39357500 1919.7091 10379.2374 6814.4718 78.3529 -81394.0539 603.5340 0.0000 0.0000 24374.8022 -37223.9464 309.7582 -61598.7487 -37043.1273 309.4934 -274.4896 -232.9134 350070.8377 11.7100 12.4400 LDB: ============= START OF LOAD BALANCING ============== 6469.55 LDB: ============== END OF LOAD BALANCING =============== 6469.55 LDB: =============== DONE WITH MIGRATION ================ 6469.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6469.95 LDB: Largest compute 78 load 0.046765 is 14.1% of average load 0.330570 LDB: Average compute 0.012459 is 3.8% of average load 0.330570 LDB: TIME 6469.95 LOAD: AVG 0.33057 MAX 0.356984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6469.95 LOAD: AVG 0.33057 MAX 0.356984 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6469.95 LOAD: AVG 0.33057 MAX 0.350026 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6469.95 LDB: =============== DONE WITH MIGRATION ================ 6469.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39358000 -107.047 -191.876 -113.64 -191.876 34.4327 -260.305 -113.64 -260.305 -62.7029 GPRESSURE: 39358000 -126.522 -19.533 -163.219 -126.65 119.042 -208.3 -177.392 -314.318 -27.5888 PRESSAVG: 39358000 15.2471 1.93678 22.248 1.93678 -18.5571 9.77939 22.248 9.77939 -1.48095 GPRESSAVG: 39358000 17.7286 2.94655 22.1363 3.4552 -18.582 9.2078 24.0906 8.6599 -1.05913 TIMING: 39358000 CPU: 6470.32, 0.00983812/step Wall: 6470.32, 0.00983812/step, 29.0826 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39358000 1925.8023 10283.3814 6900.6678 84.6186 -81285.8545 372.5995 0.0000 0.0000 24245.8673 -37472.9177 308.1196 -61718.7849 -37287.7344 309.4861 -45.1059 -11.6895 348618.6897 -1.5970 -0.6375 PRESSURE: 39358500 500.938 141.466 239.621 141.466 461.999 -22.4772 239.621 -22.4772 -199.441 GPRESSURE: 39358500 450.194 -96.4805 254.879 12.559 436.992 43.0294 251.722 101.002 -74.0621 PRESSAVG: 39358500 27.1578 71.8036 16.2911 71.8036 -53.3733 -46.7846 16.2911 -46.7846 -21.8744 GPRESSAVG: 39358500 27.1065 71.9424 15.8725 69.358 -51.8504 -47.0968 16.7096 -46.4812 -21.9138 TIMING: 39358500 CPU: 6475.18, 0.00971387/step Wall: 6475.18, 0.00971387/step, 28.7139 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39358500 1874.4150 10439.1754 6836.4908 96.4682 -81565.8864 510.0049 0.0000 0.0000 24278.7827 -37530.5494 308.5379 -61809.3321 -37356.6772 308.1876 254.4987 271.0414 348265.7086 -16.0300 -15.5526 PRESSURE: 39359000 66.6788 30.1126 -140.668 30.1126 -398.808 -185.94 -140.668 -185.94 415.638 GPRESSURE: 39359000 156.217 -14.9979 -132.289 -43.3507 -306.689 -351.929 -174.28 -318.281 329.796 PRESSAVG: 39359000 37.7191 2.91214 11.3998 2.91214 5.26917 27.8242 11.3998 27.8242 -17.0579 GPRESSAVG: 39359000 38.2196 5.70143 9.22852 4.25023 6.0828 26.9546 12.1334 27.7045 -16.4877 TIMING: 39359000 CPU: 6480.1, 0.00983709/step Wall: 6480.1, 0.00983709/step, 29.0768 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39359000 1876.5146 10403.8341 6799.5761 82.7747 -81709.2856 799.5187 0.0000 0.0000 24600.5066 -37146.5607 312.6264 -61747.0673 -36967.1111 310.1332 27.8363 59.7747 349535.4111 8.6435 9.2716 LDB: ============= START OF LOAD BALANCING ============== 6485.23 LDB: ============== END OF LOAD BALANCING =============== 6485.23 LDB: =============== DONE WITH MIGRATION ================ 6485.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6485.63 LDB: Largest compute 78 load 0.045797 is 13.8% of average load 0.332356 LDB: Average compute 0.012500 is 3.8% of average load 0.332356 LDB: TIME 6485.63 LOAD: AVG 0.332356 MAX 0.359301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6485.63 LOAD: AVG 0.332356 MAX 0.359301 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6485.63 LOAD: AVG 0.332356 MAX 0.351656 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6485.64 LDB: =============== DONE WITH MIGRATION ================ 6485.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 39359500 -55.5971 71.1788 -235.294 71.1788 -100.733 44.3808 -235.294 44.3808 -27.9213 GPRESSURE: 39359500 -49.3394 194.699 -130.942 -25.2548 -179.697 -88.8712 -211.46 163.117 121.64 PRESSAVG: 39359500 54.7964 56.6302 9.10242 56.6302 -90.3165 -15.5251 9.10242 -15.5251 -5.50523 GPRESSAVG: 39359500 54.9122 57.0585 9.58912 55.0948 -89.3206 -15.8545 8.21137 -14.6394 -3.64356 TIMING: 39359500 CPU: 6485.01, 0.00981776/step Wall: 6485.01, 0.00981776/step, 29.0183 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39359500 1927.5440 10453.0684 6873.7214 83.7637 -81350.6248 560.4292 0.0000 0.0000 24415.6645 -37036.4335 310.2774 -61452.0980 -36854.2083 311.8032 -61.4171 -35.7989 349556.0751 -13.6751 -12.6840 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 532.474 -106.179 284.174 -106.179 571.021 -271.294 284.174 -271.294 558.631 GPRESSURE: 39360000 571.93 -176.52 252.91 -34.3838 552.973 -147.087 293.272 -470.706 595.653 PRESSAVG: 39360000 77.4018 67.1822 0.858081 67.1822 -14.2702 21.7186 0.858081 21.7186 -21.9744 GPRESSAVG: 39360000 75.441 63.6515 1.8556 68.4512 -14.5598 23.5421 -0.120281 22.2818 -22.5433 TIMING: 39360000 CPU: 6489.93, 0.00983541/step Wall: 6489.93, 0.00983541/step, 29.0691 hours remaining, 3830.250000 MB of memory 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 1886.3594 10561.6351 6859.7050 90.1417 -81598.3231 713.5268 0.0000 0.0000 24397.5450 -37089.4101 310.0472 -61486.9552 -36921.2599 310.5797 554.0418 573.5186 349007.6358 13.7191 12.7793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39360000 PRESSURE: 39360500 -463.547 -303.604 26.0515 -303.604 -358.443 -448.088 26.0515 -448.088 -104.39 GPRESSURE: 39360500 -396.487 -119.774 -87.4834 -257.678 -323.359 -451.207 117.575 -167.777 -139.536 PRESSAVG: 39360500 5.1946 37.022 60.2557 37.022 -69.2424 24.5335 60.2557 24.5335 10.465 GPRESSAVG: 39360500 5.43198 35.6826 60.7441 37.8041 -68.106 24.2107 60.1439 24.5822 10.5338 TIMING: 39360500 CPU: 6494.81, 0.00977821/step Wall: 6494.81, 0.00977821/step, 28.8987 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39360500 1930.7147 10406.5423 6871.3836 91.3923 -81276.4178 419.7220 0.0000 0.0000 24459.5295 -37097.1334 310.8349 -61556.6629 -36922.7776 309.9776 -308.7933 -286.4606 350523.2097 -17.8609 -17.3801 LDB: ============= START OF LOAD BALANCING ============== 6500.9 LDB: ============== END OF LOAD BALANCING =============== 6500.9 LDB: =============== DONE WITH MIGRATION ================ 6500.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6501.29 LDB: Largest compute 78 load 0.044110 is 13.3% of average load 0.331790 LDB: Average compute 0.012487 is 3.8% of average load 0.331790 LDB: TIME 6501.3 LOAD: AVG 0.33179 MAX 0.361509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6501.3 LOAD: AVG 0.33179 MAX 0.361509 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6501.3 LOAD: AVG 0.33179 MAX 0.351189 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6501.3 LDB: =============== DONE WITH MIGRATION ================ 6501.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39361000 394.681 233.107 140.661 233.107 -53.4994 33.1525 140.661 33.1525 13.9877 GPRESSURE: 39361000 497.046 254.045 145.484 108.395 -126.054 101.511 71.4319 182.73 34.6894 PRESSAVG: 39361000 4.32964 43.7046 39.0256 43.7046 -47.2798 -44.9311 39.0256 -44.9311 -2.63191 GPRESSAVG: 39361000 4.30135 44.3482 38.4115 42.2519 -47.4727 -46.6309 40.0743 -43.2691 -0.182683 TIMING: 39361000 CPU: 6499.7, 0.00977577/step Wall: 6499.7, 0.00977577/step, 28.8901 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39361000 1931.5475 10400.1404 6867.5005 95.6474 -81355.6590 596.2233 0.0000 0.0000 24435.9247 -37028.6753 310.5349 -61464.6000 -36846.9669 309.7308 118.3896 135.2271 350211.8856 -15.1940 -14.4513 PRESSURE: 39361500 61.8613 -34.3978 279.861 -34.3978 -597.461 85.3796 279.861 85.3796 341.517 GPRESSURE: 39361500 55.1882 -60.1896 250.44 28.5213 -549.475 95.9659 279.761 21.3743 355.155 PRESSAVG: 39361500 16.2603 -18.2701 21.6185 -18.2701 13.1556 -54.3394 21.6185 -54.3394 34.7601 GPRESSAVG: 39361500 16.4606 -19.4169 20.5603 -16.5885 14.4164 -53.807 21.9363 -55.6333 34.519 TIMING: 39361500 CPU: 6504.6, 0.00980094/step Wall: 6504.6, 0.00980094/step, 28.9631 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39361500 1817.8323 10451.3808 6901.9409 94.4325 -81596.2172 865.2084 0.0000 0.0000 24300.9812 -37164.4411 308.8200 -61465.4223 -36983.4154 310.4861 -64.6943 -46.3771 350319.2755 21.3920 21.7987 PRESSURE: 39362000 -345.137 -340.865 -441.778 -340.865 -202.264 -34.8028 -441.778 -34.8028 -239.878 GPRESSURE: 39362000 -154.26 -356.825 -456.472 -74.3087 -236.366 79.0442 -239.154 -62.679 -311.429 PRESSAVG: 39362000 -31.0171 -0.304421 11.9962 -0.304421 32.9614 -31.1143 11.9962 -31.1143 12.7849 GPRESSAVG: 39362000 -31.1095 -0.136385 14.2394 1.69267 33.6136 -29.6953 13.0862 -31.1357 13.4167 TIMING: 39362000 CPU: 6509.47, 0.00973429/step Wall: 6509.47, 0.00973429/step, 28.7648 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39362000 1940.3643 10265.5498 6860.2508 98.1501 -81481.6128 647.0833 0.0000 0.0000 24350.0666 -37320.1478 309.4438 -61670.2144 -37134.9993 309.9594 -262.4263 -234.0182 350174.2548 4.9097 5.3069 PRESSURE: 39362500 -216.029 126.291 483.168 126.291 19.966 190.454 483.168 190.454 20.1329 GPRESSURE: 39362500 -161.248 3.1605 481.816 122.488 13.1431 214.411 425.355 69.1025 72.7346 PRESSAVG: 39362500 -13.2347 -47.8115 48.4555 -47.8115 51.5792 -2.96421 48.4555 -2.96421 -24.2619 GPRESSAVG: 39362500 -15.2318 -47.3079 47.2293 -50.4805 51.5134 -4.71296 47.7129 -3.14109 -24.399 TIMING: 39362500 CPU: 6514.37, 0.00979716/step Wall: 6514.37, 0.00979716/step, 28.9493 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39362500 1864.6484 10569.3438 6897.4288 87.5541 -81319.7515 491.6432 0.0000 0.0000 24206.4204 -37202.7128 307.6183 -61409.1332 -37026.1683 309.4914 -58.6432 -25.1236 350965.2272 4.6942 3.9608 LDB: ============= START OF LOAD BALANCING ============== 6516.56 LDB: ============== END OF LOAD BALANCING =============== 6516.56 LDB: =============== DONE WITH MIGRATION ================ 6516.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6516.95 LDB: Largest compute 78 load 0.044016 is 13.4% of average load 0.329367 LDB: Average compute 0.012476 is 3.8% of average load 0.329367 LDB: TIME 6516.95 LOAD: AVG 0.329367 MAX 0.36934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6516.96 LOAD: AVG 0.329367 MAX 0.36934 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6516.96 LOAD: AVG 0.329367 MAX 0.348952 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6516.96 LDB: =============== DONE WITH MIGRATION ================ 6516.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39363000 -275.964 -45.23 303.5 -45.23 -388.546 40.8834 303.5 40.8834 -50.9975 GPRESSURE: 39363000 -129.048 -143.358 264.067 -45.8185 -339.133 25.3452 121.613 200.051 -148.221 PRESSAVG: 39363000 -1.06337 -89.3194 13.4178 -89.3194 13.8539 0.468723 13.4178 0.468723 20.9017 GPRESSAVG: 39363000 -0.36808 -87.0509 13.1035 -88.972 14.1702 1.32627 14.4468 1.38865 21.4598 TIMING: 39363000 CPU: 6519.27, 0.0098126/step Wall: 6519.27, 0.0098126/step, 28.9935 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39363000 1960.6807 10450.5380 6935.2438 95.7946 -81188.3016 470.9778 0.0000 0.0000 24394.6314 -36880.4354 310.0102 -61275.0668 -36700.4530 310.1195 -238.5024 -205.4673 351251.3399 11.2308 11.7540 PRESSURE: 39363500 -536.75 -101.664 -223.137 -101.664 26.2811 -321.982 -223.137 -321.982 -420.023 GPRESSURE: 39363500 -525.199 -50.6384 -50.2631 47.3649 0.26258 -218.163 -254.958 -218.284 -432.63 PRESSAVG: 39363500 0.589323 -45.512 -11.3952 -45.512 27.5538 -51.2023 -11.3952 -51.2023 2.78395 GPRESSAVG: 39363500 2.32333 -43.0986 -11.0924 -45.3599 26.6446 -50.8322 -11.2489 -52.3449 3.68337 TIMING: 39363500 CPU: 6524.14, 0.00973535/step Wall: 6524.14, 0.00973535/step, 28.7639 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39363500 1906.7211 10347.9335 6875.8536 77.1739 -81158.3943 485.7795 0.0000 0.0000 24590.2738 -36874.6589 312.4964 -61464.9327 -36685.4733 311.6207 -310.1640 -319.1889 350191.9071 10.3090 10.8838 PRESSURE: 39364000 -379.069 111.251 -181.234 111.251 -433.186 136.917 -181.234 136.917 -785.061 GPRESSURE: 39364000 -347.567 266.113 -87.021 -78.8136 -427.666 128.275 -170.747 -32.841 -710.156 PRESSAVG: 39364000 -41.4316 -49.3207 -18.3694 -49.3207 -5.20719 10.1093 -18.3694 10.1093 -14.2941 GPRESSAVG: 39364000 -39.5222 -51.6414 -18.7104 -49.9486 -4.60193 11.0944 -20.2536 11.4529 -14.2585 TIMING: 39364000 CPU: 6529.02, 0.00974532/step Wall: 6529.02, 0.00974532/step, 28.792 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39364000 1954.6480 10484.2241 6857.8331 87.9629 -81374.6397 422.3432 0.0000 0.0000 24431.3632 -37136.2652 310.4769 -61567.6284 -36954.0344 310.4465 -532.4385 -495.1297 350929.6888 -20.3110 -19.4609 LDB: ============= START OF LOAD BALANCING ============== 6532.18 LDB: ============== END OF LOAD BALANCING =============== 6532.18 LDB: =============== DONE WITH MIGRATION ================ 6532.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6532.57 LDB: Largest compute 78 load 0.047933 is 14.5% of average load 0.330257 LDB: Average compute 0.012460 is 3.8% of average load 0.330257 LDB: TIME 6532.58 LOAD: AVG 0.330257 MAX 0.353276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6532.58 LOAD: AVG 0.330257 MAX 0.353276 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6532.58 LOAD: AVG 0.330257 MAX 0.349803 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6532.58 LDB: =============== DONE WITH MIGRATION ================ 6532.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39364500 67.5705 -97.4041 -180.284 -97.4041 234.834 -479.027 -180.284 -479.027 -79.0472 GPRESSURE: 39364500 85.087 -101.068 -147.693 -77.0732 180.322 -496.264 -51.2653 -355.659 17.7227 PRESSAVG: 39364500 -32.2477 -29.2406 -24.3053 -29.2406 -15.9649 -63.2631 -24.3053 -63.2631 5.56161 GPRESSAVG: 39364500 -32.8533 -29.4906 -23.4313 -28.9446 -14.5519 -63.5774 -23.6479 -62.2023 5.86096 TIMING: 39364500 CPU: 6533.9, 0.00977192/step Wall: 6533.9, 0.00977192/step, 28.8692 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39364500 1871.3394 10362.0971 6886.7439 78.1345 -81668.6134 639.1956 0.0000 0.0000 24485.7415 -37345.3614 311.1680 -61831.1029 -37164.4220 310.3211 74.4525 94.3771 350175.6251 -14.2170 -13.8481 PRESSURE: 39365000 293.995 -125.719 178.087 -125.719 38.5739 60.0181 178.087 60.0181 115.177 GPRESSURE: 39365000 292.853 -168.17 127.923 -88.3231 98.7614 24.4981 41.7163 -89.4493 112.863 PRESSAVG: 39365000 29.3097 -0.612795 47.5494 -0.612795 -59.481 -25.986 47.5494 -25.986 -4.50785 GPRESSAVG: 39365000 29.2664 0.808185 47.9046 -1.10575 -57.6463 -24.3782 46.389 -26.0899 -4.30268 TIMING: 39365000 CPU: 6538.8, 0.00979566/step Wall: 6538.8, 0.00979566/step, 28.938 hours remaining, 3830.250000 MB of memory 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 1913.6920 10443.3579 6835.7924 73.9194 -81548.0791 643.8699 0.0000 0.0000 24424.0604 -37213.3872 310.3841 -61637.4475 -37035.8613 309.0729 149.2488 168.1591 349347.3246 -11.5597 -10.8942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39365000 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: 39365500 88.5692 22.3525 274.595 22.3525 -396.741 290.764 274.595 290.764 -591.944 GPRESSURE: 39365500 164.722 182.561 97.7025 27.9654 -378.308 205.572 180.296 459.526 -616.141 PRESSAVG: 39365500 21.3677 -17.0613 4.72773 -17.0613 -13.5054 18.7216 4.72773 18.7216 11.4209 GPRESSAVG: 39365500 22.8814 -17.7927 2.76735 -16.2918 -13.6314 18.2168 7.97977 20.9386 12.7353 TIMING: 39365500 CPU: 6543.75, 0.00991014/step Wall: 6543.75, 0.00991014/step, 29.2748 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39365500 1868.6309 10540.4596 6932.0657 101.2001 -81207.2754 582.2145 0.0000 0.0000 24191.3053 -36991.3993 307.4263 -61182.7046 -36813.0917 310.8179 -300.0389 -276.5758 350037.6975 6.4277 7.3284 LDB: ============= START OF LOAD BALANCING ============== 6547.91 LDB: ============== END OF LOAD BALANCING =============== 6547.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6547.91 LDB: ============= START OF LOAD BALANCING ============== 6548.3 LDB: Largest compute 78 load 0.044713 is 13.4% of average load 0.332910 LDB: Average compute 0.012490 is 3.8% of average load 0.332910 LDB: TIME 6548.3 LOAD: AVG 0.33291 MAX 0.357458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6548.31 LOAD: AVG 0.33291 MAX 0.357458 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6548.31 LOAD: AVG 0.33291 MAX 0.352649 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6548.31 LDB: =============== DONE WITH MIGRATION ================ 6548.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 39366000 393.507 202.105 153.512 202.105 -127.667 -24.2789 153.512 -24.2789 34.8128 GPRESSURE: 39366000 319.043 93.1543 115.964 144.004 38.4345 57.6177 136.069 12.5829 -1.44179 PRESSAVG: 39366000 16.5892 -10.8405 4.70427 -10.8405 -14.3949 -37.4052 4.70427 -37.4052 38.5729 GPRESSAVG: 39366000 15.3536 -12.0024 3.08185 -11.819 -16.5436 -37.9404 4.07227 -36.5908 39.4721 TIMING: 39366000 CPU: 6548.66, 0.00980814/step Wall: 6548.66, 0.00980814/step, 28.9722 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39366000 1983.3493 10572.6796 6874.1309 93.4975 -81571.6897 776.8444 0.0000 0.0000 24425.3194 -36845.8687 310.4001 -61271.1881 -36677.7054 311.9210 100.2174 118.6786 350118.3004 13.5891 12.7607 PRESSURE: 39366500 441.423 0.263534 -56.2035 0.263534 36.6927 -291.345 -56.2035 -291.345 655.082 GPRESSURE: 39366500 477.706 -58.249 -82.1627 -8.13111 129.181 -253.384 -68.1913 -125.173 639.647 PRESSAVG: 39366500 71.5519 -31.1243 33.6838 -31.1243 -52.7892 45.7441 33.6838 45.7441 -28.4922 GPRESSAVG: 39366500 72.1087 -30.2592 35.2995 -28.3382 -52.1932 44.6602 33.0102 44.7183 -28.5303 TIMING: 39366500 CPU: 6553.54, 0.0097671/step Wall: 6553.54, 0.0097671/step, 28.8496 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39366500 1880.8143 10483.6533 6888.0020 86.4504 -81505.6644 779.5514 0.0000 0.0000 24574.0984 -36813.0946 312.2908 -61387.1930 -36633.3009 311.0378 377.7327 415.5112 350176.6467 -3.2432 -2.8716 PRESSURE: 39367000 382.772 -15.193 86.1372 -15.193 74.1376 54.4424 86.1372 54.4424 -159.2 GPRESSURE: 39367000 363.606 -47.9913 153.225 -154.119 78.1132 6.81681 28.6277 69.9682 -83.6675 PRESSAVG: 39367000 -14.2044 3.23388 -20.5563 3.23388 -13.3618 -6.0718 -20.5563 -6.0718 0.148799 GPRESSAVG: 39367000 -15.0677 2.9043 -19.7285 1.06077 -12.5127 -6.39434 -23.0475 -6.27807 -0.453025 TIMING: 39367000 CPU: 6558.44, 0.00978667/step Wall: 6558.44, 0.00978667/step, 28.906 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39367000 1884.1033 10425.3450 6891.8786 84.0845 -81326.4944 708.7841 0.0000 0.0000 24396.2268 -36936.0721 310.0304 -61332.2989 -36759.8703 310.9470 99.2367 119.3505 350412.6162 -9.1392 -9.3445 LDB: ============= START OF LOAD BALANCING ============== 6563.55 LDB: ============== END OF LOAD BALANCING =============== 6563.55 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6563.55 LDB: ============= START OF LOAD BALANCING ============== 6563.95 LDB: Largest compute 78 load 0.043237 is 13.0% of average load 0.332924 LDB: Average compute 0.012493 is 3.8% of average load 0.332924 LDB: TIME 6563.95 LOAD: AVG 0.332924 MAX 0.356524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6563.95 LOAD: AVG 0.332924 MAX 0.356524 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6563.95 LOAD: AVG 0.332924 MAX 0.35177 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6563.95 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6563.96 PRESSURE: 39367500 137.251 27.9577 -126.68 27.9577 224.802 -93.7705 -126.68 -93.7705 471.686 GPRESSURE: 39367500 139.017 -31.9856 -72.7552 -81.7928 335.916 -27.5402 -151.152 -193.373 351.933 PRESSAVG: 39367500 -14.2144 -15.8918 -38.8005 -15.8918 46.8964 -31.3643 -38.8005 -31.3643 -31.7456 GPRESSAVG: 39367500 -13.7499 -15.6505 -36.7587 -14.886 46.512 -30.2202 -37.6334 -32.3118 -30.7628 TIMING: 39367500 CPU: 6563.33, 0.0097969/step Wall: 6563.33, 0.0097969/step, 28.9349 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39367500 1900.3407 10414.6410 6845.7353 81.5960 -81472.7421 678.7377 0.0000 0.0000 24715.9850 -36835.7065 314.0940 -61551.6915 -36656.2859 310.4572 277.9133 275.6221 348729.7429 0.3121 0.6664 PRESSURE: 39368000 -323.904 -278.714 125.922 -278.714 -330.096 157.423 125.922 157.423 -355.361 GPRESSURE: 39368000 -330.844 -254.273 -76.2023 -240.351 -240.049 240.978 109.705 197.16 -397.483 PRESSAVG: 39368000 20.2522 -8.0612 -33.4108 -8.0612 13.5637 15.1045 -33.4108 15.1045 2.49864 GPRESSAVG: 39368000 19.2241 -7.9363 -33.5494 -8.48523 13.7577 14.4929 -33.8456 15.6327 1.59058 TIMING: 39368000 CPU: 6568.27, 0.00987513/step Wall: 6568.27, 0.00987513/step, 29.1645 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39368000 1937.2816 10564.3158 6900.8430 90.1143 -81573.9350 751.1141 0.0000 0.0000 24232.8798 -37097.3863 307.9546 -61330.2662 -36930.0892 310.2369 -336.4536 -322.7920 350622.1597 12.1048 11.5241 PRESSURE: 39368500 127.051 -264.55 89.5767 -264.55 120.117 -136.998 89.5767 -136.998 -584.665 GPRESSURE: 39368500 99.3365 -370.191 164.164 -199.878 103.079 -136.683 31.6292 5.28007 -499.719 PRESSAVG: 39368500 25.1313 -38.7903 -30.2404 -38.7903 -27.9897 10.4588 -30.2404 10.4588 24.6987 GPRESSAVG: 39368500 27.3837 -39.3769 -32.297 -37.0299 -28.1331 9.70748 -30.2783 11.8202 24.7627 TIMING: 39368500 CPU: 6573.21, 0.00987279/step Wall: 6573.21, 0.00987279/step, 29.1563 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39368500 1894.0543 10422.9611 6893.8926 96.9582 -81792.8405 797.8138 0.0000 0.0000 24280.4465 -37406.7140 308.5591 -61687.1605 -37223.4305 309.6173 -112.4991 -99.1011 349908.7320 7.2801 8.0044 LDB: ============= START OF LOAD BALANCING ============== 6579.34 LDB: ============== END OF LOAD BALANCING =============== 6579.34 LDB: =============== DONE WITH MIGRATION ================ 6579.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6579.74 LDB: Largest compute 78 load 0.044052 is 13.4% of average load 0.329603 LDB: Average compute 0.012425 is 3.8% of average load 0.329603 LDB: TIME 6579.74 LOAD: AVG 0.329603 MAX 0.356032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6579.74 LOAD: AVG 0.329603 MAX 0.356032 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6579.75 LOAD: AVG 0.329603 MAX 0.348986 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6579.75 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6579.75 PRESSURE: 39369000 344.788 131.853 -88.8422 131.853 -165.038 -280.627 -88.8422 -280.627 157.993 GPRESSURE: 39369000 408.796 140.14 69.0639 209.511 -196.334 -226.784 88.1289 -225.156 252.303 PRESSAVG: 39369000 13.6614 -59.8951 -25.1675 -59.8951 22.6027 -12.8925 -25.1675 -12.8925 -8.90224 GPRESSAVG: 39369000 13.5785 -60.178 -24.6316 -60.5952 22.7551 -13.3105 -23.8535 -13.4733 -9.03297 TIMING: 39369000 CPU: 6578.15, 0.00989372/step Wall: 6578.15, 0.00989372/step, 29.2167 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39369000 1956.7817 10309.3855 6875.5521 85.3070 -81724.8914 934.0207 0.0000 0.0000 24205.8860 -37357.9584 307.6115 -61563.8444 -37185.4900 308.5574 112.5809 154.9215 351385.3310 9.1206 9.1002 PRESSURE: 39369500 -287.614 537.038 -206.519 537.038 -317.663 17.3013 -206.519 17.3013 222.413 GPRESSURE: 39369500 -323.098 489.276 -160.049 297.132 -188.461 81.666 -8.35586 -87.5933 170.188 PRESSAVG: 39369500 -16.4754 -30.0047 -66.7674 -30.0047 -14.0163 6.509 -66.7674 6.509 23.5113 GPRESSAVG: 39369500 -14.9046 -28.6448 -66.8936 -30.2225 -13.9829 5.25619 -65.5647 7.8496 23.2495 TIMING: 39369500 CPU: 6583.07, 0.00982593/step Wall: 6583.07, 0.00982592/step, 29.0151 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39369500 1910.6090 10377.5854 6881.1292 104.2660 -81424.8113 654.6169 0.0000 0.0000 24211.1836 -37285.4211 307.6789 -61496.6047 -37112.7752 309.4630 -127.6212 -113.7902 351422.2207 -2.3268 -1.8793 PRESSURE: 39370000 327.15 -15.8028 148.734 -15.8028 -8.07306 -156.461 148.734 -156.461 -371.568 GPRESSURE: 39370000 295.019 -82.738 335.208 23.8826 26.6081 -103.751 103.322 11.2578 -351.979 PRESSAVG: 39370000 32.1389 -14.9745 19.0691 -14.9745 -25.4127 -4.6501 19.0691 -4.6501 -38.3466 GPRESSAVG: 39370000 31.8881 -15.6972 18.2355 -14.9092 -25.4461 -3.71419 18.7524 -5.19128 -38.8284 TIMING: 39370000 CPU: 6588, 0.00986816/step Wall: 6588, 0.00986816/step, 29.1385 hours remaining, 3830.250000 MB of memory 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 1876.9311 10357.5978 6816.0644 95.6420 -81843.7193 800.6228 0.0000 0.0000 24368.6113 -37528.2499 309.6795 -61896.8612 -37341.4497 309.1366 -17.4969 -10.1172 349919.4242 -10.5401 -10.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39370000 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: 39370500 211.686 22.5617 392.073 22.5617 319.367 85.9053 392.073 85.9053 284.973 GPRESSURE: 39370500 219.351 -22.3231 476.146 197.077 239.738 -17.5765 308.254 144.778 376.132 PRESSAVG: 39370500 60.8106 -50.4379 -58.8828 -50.4379 12.974 7.66852 -58.8828 7.66852 -11.1243 GPRESSAVG: 39370500 59.2254 -52.064 -59.1541 -49.7362 13.1706 8.4067 -61.0489 6.68017 -11.5747 TIMING: 39370500 CPU: 6592.93, 0.0098561/step Wall: 6592.93, 0.0098561/step, 29.1015 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39370500 1910.5449 10491.2239 6963.9301 94.9154 -81532.0543 735.4547 0.0000 0.0000 24332.9142 -37003.0711 309.2258 -61335.9853 -36824.3244 309.3286 272.0089 278.4074 350458.5882 20.8868 20.2738 LDB: ============= START OF LOAD BALANCING ============== 6595.12 LDB: ============== END OF LOAD BALANCING =============== 6595.12 LDB: =============== DONE WITH MIGRATION ================ 6595.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6595.52 LDB: Largest compute 78 load 0.045410 is 13.8% of average load 0.329766 LDB: Average compute 0.012451 is 3.8% of average load 0.329766 LDB: TIME 6595.52 LOAD: AVG 0.329766 MAX 0.363384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6595.52 LOAD: AVG 0.329766 MAX 0.363384 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6595.53 LOAD: AVG 0.329766 MAX 0.349317 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6595.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6595.53 PRESSURE: 39371000 -207.544 170.097 -283.213 170.097 -350.082 375.655 -283.213 375.655 271.753 GPRESSURE: 39371000 -86.0496 222.827 -343.764 93.3252 -362.37 308.425 -218.761 471.735 144.298 PRESSAVG: 39371000 10.7458 5.00354 -19.6691 5.00354 -18.101 -31.6424 -19.6691 -31.6424 -6.07999 GPRESSAVG: 39371000 11.6892 6.577 -20.4114 3.80251 -19.6852 -31.4657 -18.3636 -30.1926 -8.62475 TIMING: 39371000 CPU: 6597.86, 0.00985645/step Wall: 6597.86, 0.00985645/step, 29.1012 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39371000 1938.3128 10499.7820 6861.8585 81.0464 -81551.8960 722.5383 0.0000 0.0000 24282.0053 -37166.3527 308.5789 -61448.3580 -36995.8436 310.3932 -95.2909 -101.3741 349795.5387 -4.4784 -5.5402 PRESSURE: 39371500 -74.1882 -59.6899 315.215 -59.6899 -203.982 100.177 315.215 100.177 5.31844 GPRESSURE: 39371500 123.432 72.647 86.1089 107.758 -190.917 90.1922 328.697 66.3166 -141.881 PRESSAVG: 39371500 89.1399 -17.6635 -29.2365 -17.6635 -85.3723 -17.4307 -29.2365 -17.4307 -23.0155 GPRESSAVG: 39371500 89.3637 -17.7805 -30.1092 -14.436 -85.194 -14.6709 -27.1659 -18.0074 -22.9009 TIMING: 39371500 CPU: 6602.78, 0.00983761/step Wall: 6602.78, 0.00983761/step, 29.0442 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39371500 1836.4846 10350.6680 6874.2488 106.0730 -81427.1222 587.9734 0.0000 0.0000 24481.1733 -37190.5011 311.1099 -61671.6744 -37012.3370 310.1284 -90.9505 -69.7887 352154.5513 -6.4160 -6.2438 PRESSURE: 39372000 -252.315 22.9137 36.173 22.9137 -31.4847 13.9206 36.173 13.9206 -293.105 GPRESSURE: 39372000 -232.938 -54.1075 53.0081 50.1969 60.3108 -62.5821 -99.382 8.05305 -288.822 PRESSAVG: 39372000 -2.73399 -25.2304 55.4489 -25.2304 -27.6491 -41.7175 55.4489 -41.7175 -7.22153 GPRESSAVG: 39372000 -3.3379 -24.7008 55.7832 -26.7518 -27.608 -41.3393 54.1283 -41.444 -7.95533 TIMING: 39372000 CPU: 6607.69, 0.00983361/step Wall: 6607.69, 0.00983361/step, 29.031 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39372000 1893.7540 10283.7285 6895.1703 101.0868 -81103.7301 390.0317 0.0000 0.0000 24415.1076 -37124.8512 310.2704 -61539.9588 -36950.4004 310.1946 -192.3015 -153.8162 350471.8696 -12.5349 -12.9671 LDB: ============= START OF LOAD BALANCING ============== 6610.87 LDB: ============== END OF LOAD BALANCING =============== 6610.87 LDB: =============== DONE WITH MIGRATION ================ 6610.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6611.26 LDB: Largest compute 2514 load 0.044643 is 13.5% of average load 0.330011 LDB: Average compute 0.012467 is 3.8% of average load 0.330011 LDB: TIME 6611.27 LOAD: AVG 0.330011 MAX 0.360807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6611.27 LOAD: AVG 0.330011 MAX 0.360807 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6611.27 LOAD: AVG 0.330011 MAX 0.349636 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6611.27 LDB: =============== DONE WITH MIGRATION ================ 6611.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39372500 -609.013 94.2211 -175.843 94.2211 -80.683 56.3219 -175.843 56.3219 156.962 GPRESSURE: 39372500 -455.38 118.49 -162.643 127.072 -52.4403 86.9496 -51.7208 120.115 1.27979 PRESSAVG: 39372500 91.5094 23.9569 34.505 23.9569 -72.732 10.9885 34.505 10.9885 18.2124 GPRESSAVG: 39372500 88.5125 23.8336 35.2014 25.2164 -72.336 10.9304 33.8206 10.0785 16.8935 TIMING: 39372500 CPU: 6612.61, 0.00983111/step Wall: 6612.61, 0.00983111/step, 29.0223 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39372500 1930.0354 10400.1507 6913.7087 90.1176 -81580.5845 589.6253 0.0000 0.0000 24531.8527 -37125.0942 311.7540 -61656.9469 -36953.4320 309.7253 -177.5780 -168.8467 350583.5889 12.3299 11.0233 PRESSURE: 39373000 595.41 -74.8404 -313.555 -74.8404 457.552 -4.43433 -313.555 -4.43433 251.627 GPRESSURE: 39373000 409.69 43.8913 -193.392 46.9224 559.04 -50.8225 -215.904 -23.9894 412.048 PRESSAVG: 39373000 10.675 -39.0444 7.00631 -39.0444 54.5358 39.2842 7.00631 39.2842 8.28874 GPRESSAVG: 39373000 11.7421 -38.1866 6.88518 -41.2586 55.8615 40.2666 7.47931 37.8331 7.96757 TIMING: 39373000 CPU: 6617.51, 0.00979765/step Wall: 6617.51, 0.00979765/step, 28.9221 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39373000 1877.6476 10412.0986 6853.9966 96.3111 -81917.8480 891.8855 0.0000 0.0000 24798.9834 -36986.9251 315.1487 -61785.9085 -36793.9608 310.9013 434.8628 460.2590 350062.6576 24.4998 25.1904 PRESSURE: 39373500 189.353 -47.6852 -12.7623 -47.6852 -103.103 118.065 -12.7623 118.065 363.254 GPRESSURE: 39373500 301.135 -175.563 -46.1732 -22.2298 -92.5346 -14.5206 -32.9798 25.0537 282.09 PRESSAVG: 39373500 -32.2601 65.9072 11.5748 65.9072 -30.305 35.0589 11.5748 35.0589 -21.8285 GPRESSAVG: 39373500 -31.6673 66.109 12.2653 67.3328 -31.3521 34.2506 11.4605 33.4608 -22.0951 TIMING: 39373500 CPU: 6622.45, 0.0098751/step Wall: 6622.45, 0.0098751/step, 29.1494 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39373500 1865.1009 10451.3224 6898.6122 90.1315 -81478.2468 608.7181 0.0000 0.0000 24532.0647 -37032.2971 311.7567 -61564.3617 -36853.6617 310.3343 149.8347 163.5637 350557.6523 -28.1312 -28.3715 LDB: ============= START OF LOAD BALANCING ============== 6626.6 LDB: ============== END OF LOAD BALANCING =============== 6626.6 LDB: =============== DONE WITH MIGRATION ================ 6626.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6626.99 LDB: Largest compute 2514 load 0.042442 is 12.9% of average load 0.329137 LDB: Average compute 0.012439 is 3.8% of average load 0.329137 LDB: TIME 6626.99 LOAD: AVG 0.329137 MAX 0.360676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6626.99 LOAD: AVG 0.329137 MAX 0.360676 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6627 LOAD: AVG 0.329137 MAX 0.348495 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6627 LDB: =============== DONE WITH MIGRATION ================ 6627 Info: useSync: 1 useProxySync: 0 PRESSURE: 39374000 9.96106 -95.1041 -270.672 -95.1041 261.779 -243.236 -270.672 -243.236 248.288 GPRESSURE: 39374000 -60.9333 -50.562 -12.9247 85.718 374.671 -430.504 -358.106 9.67617 282.37 PRESSAVG: 39374000 -3.11883 -1.0885 44.1675 -1.0885 23.7973 23.1846 44.1675 23.1846 -8.29438 GPRESSAVG: 39374000 -2.04947 0.796772 44.5014 -1.33874 23.9682 23.1108 45.689 23.0535 -8.05985 TIMING: 39374000 CPU: 6627.36, 0.00983378/step Wall: 6627.36, 0.00983378/step, 29.026 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39374000 1869.3453 10512.4638 6848.7717 82.5655 -81591.2715 718.9223 0.0000 0.0000 24286.3426 -37272.8604 308.6340 -61559.2030 -37092.9599 309.9860 173.3428 198.7027 350652.1845 4.1280 4.6196 PRESSURE: 39374500 -64.8713 495.739 122.013 495.739 311.668 43.1287 122.013 43.1287 343.8 GPRESSURE: 39374500 114.453 259.357 284.928 396.127 176.071 15.7578 142.765 -137.477 399.104 PRESSAVG: 39374500 -34.7048 -44.7134 17.5578 -44.7134 31.1954 -27.4921 17.5578 -27.4921 24.4247 GPRESSAVG: 39374500 -34.1524 -45.676 17.3638 -42.7858 30.0408 -26.0386 17.4431 -29.4585 23.8266 TIMING: 39374500 CPU: 6632.28, 0.00984091/step Wall: 6632.28, 0.00984091/step, 29.0457 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39374500 1857.8125 10443.6287 6844.3047 84.6086 -81705.3155 677.9957 0.0000 0.0000 24344.5664 -37452.3988 309.3739 -61796.9653 -37268.9978 308.3062 196.8654 229.8760 351220.1508 6.9717 6.5717 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 576.864 152.024 -17.5278 152.024 192.245 26.326 -17.5278 26.326 256.7 GPRESSURE: 39375000 576.346 93.7491 -96.5828 90.5109 224.366 216.9 96.1417 22.9145 325.391 PRESSAVG: 39375000 28.1534 -15.5048 -31.3154 -15.5048 -28.4256 12.6088 -31.3154 12.6088 12.0457 GPRESSAVG: 39375000 27.857 -14.4362 -31.0346 -15.1002 -27.732 13.0961 -30.3406 12.9314 13.056 TIMING: 39375000 CPU: 6637.24, 0.00991965/step Wall: 6637.24, 0.00991965/step, 29.2768 hours remaining, 3830.250000 MB of memory 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 1885.4409 10429.9205 6896.6149 93.8446 -81572.8627 727.8271 0.0000 0.0000 24378.9548 -37160.2600 309.8109 -61539.2147 -36977.8805 308.5099 341.9363 375.3679 349410.5971 3.9245 4.3936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39375000 LDB: ============= START OF LOAD BALANCING ============== 6642.37 LDB: ============== END OF LOAD BALANCING =============== 6642.37 LDB: =============== DONE WITH MIGRATION ================ 6642.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6642.76 LDB: Largest compute 2466 load 0.041440 is 12.6% of average load 0.329325 LDB: Average compute 0.012419 is 3.8% of average load 0.329325 LDB: TIME 6642.77 LOAD: AVG 0.329325 MAX 0.352851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6642.77 LOAD: AVG 0.329325 MAX 0.352851 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6642.77 LOAD: AVG 0.329325 MAX 0.348492 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6642.77 LDB: =============== DONE WITH MIGRATION ================ 6642.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39375500 116.589 -55.4458 -196.969 -55.4458 -438.284 -4.483 -196.969 -4.483 -826.848 GPRESSURE: 39375500 -4.76028 130.663 -337.279 34.239 -343.294 94.2495 93.3605 54.8242 -718.99 PRESSAVG: 39375500 8.85354 -14.4557 53.9184 -14.4557 5.40847 10.4757 53.9184 10.4757 2.83598 GPRESSAVG: 39375500 7.18788 -15.0306 52.6078 -14.8522 4.99614 9.73965 54.2376 10.3036 4.62763 TIMING: 39375500 CPU: 6642.15, 0.00980926/step Wall: 6642.15, 0.00980925/step, 28.9496 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39375500 1904.9720 10509.5142 6906.5945 90.5986 -81363.1237 611.3742 0.0000 0.0000 24426.9825 -36913.0876 310.4213 -61340.0702 -36735.6219 310.2812 -382.8479 -355.6813 352925.6432 5.6993 5.6039 PRESSURE: 39376000 -80.5562 -26.0639 397.745 -26.0639 -371.877 123.664 397.745 123.664 8.51347 GPRESSURE: 39376000 -85.7022 -205.945 335.012 86.6089 -381.66 50.3814 232.68 140.304 107.155 PRESSAVG: 39376000 49.5576 0.801518 37.9246 0.801518 -50.0201 -6.44004 37.9246 -6.44004 0.373958 GPRESSAVG: 39376000 49.8557 -1.03301 38.2134 0.139564 -51.4508 -6.30878 38.7222 -6.38928 -0.653484 TIMING: 39376000 CPU: 6647, 0.00970911/step Wall: 6647, 0.00970911/step, 28.6527 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39376000 1906.6162 10494.8494 6904.5184 89.0261 -81474.8347 646.4052 0.0000 0.0000 24615.8098 -36817.6094 312.8209 -61433.4193 -36638.7933 310.7249 -147.9734 -120.0690 350235.0358 -0.0295 -0.7495 PRESSURE: 39376500 -646.389 45.5548 79.5902 45.5548 -351.516 115.794 79.5902 115.794 -522.194 GPRESSURE: 39376500 -546.393 131.676 35.3911 160.143 -343.428 170.267 265.684 174.71 -537.139 PRESSAVG: 39376500 70.8309 58.7906 -34.0423 58.7906 -96.9873 3.76811 -34.0423 3.76811 -19.0103 GPRESSAVG: 39376500 70.9718 58.8488 -36.486 55.9284 -95.8897 2.51952 -33.4817 5.04095 -18.1066 TIMING: 39376500 CPU: 6651.87, 0.00972972/step Wall: 6651.87, 0.00972972/step, 28.7121 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39376500 1909.7953 10487.1970 6901.1362 91.1665 -81066.2393 392.7186 0.0000 0.0000 24424.6855 -36859.5402 310.3921 -61284.2257 -36682.2405 311.0597 -506.6996 -475.6535 351137.7804 -15.0556 -14.3415 LDB: ============= START OF LOAD BALANCING ============== 6657.98 LDB: ============== END OF LOAD BALANCING =============== 6657.98 LDB: =============== DONE WITH MIGRATION ================ 6657.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6658.37 LDB: Largest compute 78 load 0.042529 is 12.9% of average load 0.329555 LDB: Average compute 0.012466 is 3.8% of average load 0.329555 LDB: TIME 6658.37 LOAD: AVG 0.329555 MAX 0.363661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6658.37 LOAD: AVG 0.329555 MAX 0.363661 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6658.37 LOAD: AVG 0.329555 MAX 0.348961 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6658.38 LDB: =============== DONE WITH MIGRATION ================ 6658.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 39377000 348.395 80.8094 -334.47 80.8094 8.42246 94.6465 -334.47 94.6465 670.74 GPRESSURE: 39377000 346.03 183.545 -370.843 226.644 58.6401 8.99134 -310.812 68.3292 701.38 PRESSAVG: 39377000 51.1598 6.65494 -2.81845 6.65494 -31.9996 -0.786145 -2.81845 -0.786145 24.2779 GPRESSAVG: 39377000 52.2087 8.19502 -2.93308 8.89192 -30.5278 -0.687622 -3.99306 -1.71461 23.6073 TIMING: 39377000 CPU: 6656.77, 0.00981654/step Wall: 6656.77, 0.00981654/step, 28.967 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39377000 1915.3716 10371.8256 6861.3496 95.5848 -81288.7448 779.0115 0.0000 0.0000 24527.2837 -36738.3179 311.6959 -61265.6016 -36553.0320 311.0792 342.5190 368.6832 349917.9859 14.4793 15.0961 PRESSURE: 39377500 -76.5941 -343.836 -87.4485 -343.836 64.2118 -124.987 -87.4485 -124.987 -141.805 GPRESSURE: 39377500 144.861 -431.303 -16.0349 -146.705 -85.4844 -106.086 -61.5352 -6.28839 -105.09 PRESSAVG: 39377500 56.8904 28.5822 -1.32632 28.5822 2.53276 -7.10067 -1.32632 -7.10067 28.5935 GPRESSAVG: 39377500 57.7306 26.6959 -0.279254 28.265 1.86308 -7.52895 -0.967625 -7.26825 29.1767 TIMING: 39377500 CPU: 6661.69, 0.00982579/step Wall: 6661.69, 0.00982579/step, 28.9929 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39377500 1931.3746 10388.0605 6856.6479 94.3415 -81248.2514 672.5106 0.0000 0.0000 24548.9223 -36756.3941 311.9709 -61305.3164 -36575.6276 311.5088 -51.3957 -15.2377 351170.8441 29.3389 29.5901 PRESSURE: 39378000 -237.929 82.38 -78.1738 82.38 -426.491 40.296 -78.1738 40.296 -512.904 GPRESSURE: 39378000 -124.539 176.271 -149.136 -124.572 -411.933 208.449 -14.9893 -62.5159 -543.33 PRESSAVG: 39378000 64.3611 30.7676 0.054146 30.7676 -52.6562 20.9236 0.054146 20.9236 14.1267 GPRESSAVG: 39378000 64.1703 33.5568 -2.01935 28.5602 -50.2272 21.9042 0.114539 22.9329 12.7897 TIMING: 39378000 CPU: 6666.57, 0.0097747/step Wall: 6666.57, 0.0097747/step, 28.8408 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39378000 1970.2177 10508.4215 6847.0606 85.9192 -81288.9773 420.4174 0.0000 0.0000 24659.4960 -36797.4450 313.3761 -61456.9410 -36623.2453 311.6674 -392.4413 -359.9340 350883.4386 8.6105 8.9109 PRESSURE: 39378500 150.777 -152.732 215.51 -152.732 328.836 -203.298 215.51 -203.298 223.864 GPRESSURE: 39378500 52.9065 -226.188 140.674 -216.824 366.732 -127.277 272.159 -211.589 279.719 PRESSAVG: 39378500 76.213 18.3894 11.6163 18.3894 -53.744 32.5406 11.6163 32.5406 -22.6002 GPRESSAVG: 39378500 75.0398 17.9917 14.5989 19.0255 -55.096 32.9204 12.9652 30.7794 -21.1681 TIMING: 39378500 CPU: 6671.51, 0.0098738/step Wall: 6671.51, 0.0098738/step, 29.1318 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39378500 1956.4661 10494.0241 6877.1714 101.8743 -81434.0640 584.1713 0.0000 0.0000 24511.5492 -36908.8076 311.4960 -61420.3567 -36739.4014 311.4445 234.4921 233.1193 350501.5619 -0.0437 -0.4081 LDB: ============= START OF LOAD BALANCING ============== 6673.7 LDB: ============== END OF LOAD BALANCING =============== 6673.7 LDB: =============== DONE WITH MIGRATION ================ 6673.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6674.1 LDB: Largest compute 2463 load 0.041995 is 12.8% of average load 0.328251 LDB: Average compute 0.012459 is 3.8% of average load 0.328251 LDB: TIME 6674.1 LOAD: AVG 0.328251 MAX 0.359831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6674.1 LOAD: AVG 0.328251 MAX 0.359831 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6674.1 LOAD: AVG 0.328251 MAX 0.347596 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6674.11 LDB: =============== DONE WITH MIGRATION ================ 6674.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 39379000 413.6 -269.133 -95.9277 -269.133 247.631 -30.7125 -95.9277 -30.7125 -131.654 GPRESSURE: 39379000 373.702 -312.964 -71.2757 -229.418 289.803 192.204 -119.204 -43.8672 -100.893 PRESSAVG: 39379000 60.4 9.71581 -8.22191 9.71581 -32.5605 59.4989 -8.22191 59.4989 19.5169 GPRESSAVG: 39379000 58.9785 10.342 -7.07883 11.939 -30.8206 60.3948 -8.21421 60.7455 18.8262 TIMING: 39379000 CPU: 6676.42, 0.0098251/step Wall: 6676.42, 0.0098251/step, 28.9868 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39379000 1850.4120 10446.3371 6840.6155 86.0729 -81233.4741 463.9806 0.0000 0.0000 24452.8352 -37093.2207 310.7498 -61546.0559 -36908.1098 310.6604 176.5256 187.5373 349872.4857 15.7855 15.6613 PRESSURE: 39379500 -531.143 670.579 -41.6171 670.579 -62.7965 -110.727 -41.6171 -110.727 -363.308 GPRESSURE: 39379500 -530.846 618.901 -92.9497 513.917 -72.0476 -354.15 -78.8896 55.9979 -253.995 PRESSAVG: 39379500 42.516 -3.61619 60.0014 -3.61619 -2.67457 34.8221 60.0014 34.8221 -1.4332 GPRESSAVG: 39379500 40.9497 -4.44887 60.7786 -0.786452 -3.94938 34.5206 59.9427 34.4883 -1.71321 TIMING: 39379500 CPU: 6681.35, 0.00985121/step Wall: 6681.35, 0.00985121/step, 29.0624 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39379500 1911.3500 10616.5309 6864.2723 91.4161 -81241.5631 430.1149 0.0000 0.0000 24336.7069 -36991.1720 309.2740 -61327.8789 -36807.6706 311.3397 -319.0826 -285.6295 351279.8543 12.8027 11.7624 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 -70.6336 -55.9243 163.432 -55.9243 69.8437 326.31 163.432 326.31 -137.873 GPRESSURE: 39380000 -65.7197 68.3256 167.328 120.969 176.379 127.476 67.0644 331.359 -254.169 PRESSAVG: 39380000 -5.93098 9.18787 8.47623 9.18787 -20.1111 -10.74 8.47623 -10.74 -7.86898 GPRESSAVG: 39380000 -5.10303 11.0713 8.47182 9.65433 -20.0992 -9.77927 6.7197 -9.88573 -8.95947 TIMING: 39380000 CPU: 6686.28, 0.00986764/step Wall: 6686.28, 0.00986764/step, 29.1095 hours remaining, 3830.250000 MB of memory 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 1918.6170 10561.9576 6846.4879 86.2529 -81468.5315 641.7321 0.0000 0.0000 24381.1808 -37032.3031 309.8392 -61413.4839 -36863.0845 310.4865 -46.2211 -47.8366 349589.5805 -11.3037 -11.3872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39380000 LDB: ============= START OF LOAD BALANCING ============== 6689.45 LDB: ============== END OF LOAD BALANCING =============== 6689.45 LDB: =============== DONE WITH MIGRATION ================ 6689.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6689.85 LDB: Largest compute 95 load 0.042993 is 13.0% of average load 0.330494 LDB: Average compute 0.012483 is 3.8% of average load 0.330494 LDB: TIME 6689.85 LOAD: AVG 0.330494 MAX 0.358077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6689.85 LOAD: AVG 0.330494 MAX 0.358077 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6689.86 LOAD: AVG 0.330494 MAX 0.349401 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6689.86 LDB: =============== DONE WITH MIGRATION ================ 6689.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39380500 159.999 -242.981 -36.7585 -242.981 -96.1733 305.534 -36.7585 305.534 -946.217 GPRESSURE: 39380500 100.411 -198.28 -86.9655 -302.155 -74.1601 302.147 115.424 436.638 -842.891 PRESSAVG: 39380500 12.8066 5.56444 32.5618 5.56444 -44.1411 -19.0569 32.5618 -19.0569 -3.00691 GPRESSAVG: 39380500 12.2763 4.06894 32.6469 5.26264 -45.7164 -18.9964 33.213 -18.0324 -2.56753 TIMING: 39380500 CPU: 6691.21, 0.00984619/step Wall: 6691.21, 0.00984619/step, 29.0449 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39380500 1852.6676 10505.1347 6909.6904 90.3147 -81451.0206 506.4988 0.0000 0.0000 24326.8472 -37259.8672 309.1487 -61586.7144 -37086.4258 310.1848 -294.1304 -272.2135 350202.5067 -11.4471 -12.0025 PRESSURE: 39381000 468.46 103.054 -31.8212 103.054 -419.288 -346.014 -31.8212 -346.014 -13.7393 GPRESSURE: 39381000 426.33 100.527 104.126 -32.806 -360.441 -324.922 -243.716 -294.056 -49.6886 PRESSAVG: 39381000 124.272 3.06313 9.28228 3.06313 -69.8277 7.92993 9.28228 7.92993 -9.93955 GPRESSAVG: 39381000 122.463 5.60019 8.53124 4.08231 -68.275 8.70307 8.5056 9.06859 -9.32823 TIMING: 39381000 CPU: 6696.16, 0.00990568/step Wall: 6696.16, 0.00990568/step, 29.219 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39381000 1899.0592 10598.9824 6853.6728 87.6136 -81581.0950 649.1085 0.0000 0.0000 24403.8897 -37088.7687 310.1278 -61492.6584 -36924.5771 309.7281 11.8108 5.4001 350139.8032 14.8349 14.9531 PRESSURE: 39381500 -40.9958 172.751 11.1352 172.751 -261.716 73.9558 11.1352 73.9558 74.8491 GPRESSURE: 39381500 39.3746 165.286 100.707 136.048 -219.155 159.969 99.761 0.687978 50.9694 PRESSAVG: 39381500 16.286 16.2371 13.7349 16.2371 -26.9802 -6.52593 13.7349 -6.52593 16.2646 GPRESSAVG: 39381500 17.1735 16.4619 13.1797 15.8221 -26.3694 -7.85439 14.2267 -6.34416 16.3056 TIMING: 39381500 CPU: 6701.06, 0.00980046/step Wall: 6701.06, 0.00980046/step, 28.9073 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39381500 1889.9239 10399.5470 6921.5889 88.2411 -81450.3239 630.6737 0.0000 0.0000 24453.0096 -37067.3397 310.7520 -61520.3493 -36898.1955 309.3116 -75.9542 -42.9370 350288.5212 1.8568 2.3699 LDB: ============= START OF LOAD BALANCING ============== 6705.21 LDB: ============== END OF LOAD BALANCING =============== 6705.21 LDB: =============== DONE WITH MIGRATION ================ 6705.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6705.6 LDB: Largest compute 95 load 0.041540 is 12.5% of average load 0.331360 LDB: Average compute 0.012505 is 3.8% of average load 0.331360 LDB: TIME 6705.61 LOAD: AVG 0.33136 MAX 0.358391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6705.61 LOAD: AVG 0.33136 MAX 0.358391 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6705.61 LOAD: AVG 0.33136 MAX 0.35102 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6705.61 LDB: =============== DONE WITH MIGRATION ================ 6705.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39382000 -145.268 16.1765 -290.605 16.1765 49.7235 84.3087 -290.605 84.3087 121.322 GPRESSURE: 39382000 -210.023 7.2643 -382.983 -10.5072 -2.39996 102.12 -171.258 210.505 274.783 PRESSAVG: 39382000 76.7045 33.6234 -61.4596 33.6234 -69.8018 6.61835 -61.4596 6.61835 -1.05018 GPRESSAVG: 39382000 76.0065 34.6993 -61.1458 33.7055 -71.2561 6.59168 -62.439 5.75434 -1.61054 TIMING: 39382000 CPU: 6705.99, 0.00986555/step Wall: 6705.99, 0.00986555/step, 29.0979 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39382000 1840.8429 10422.1094 6936.8207 98.3944 -81489.3292 570.2317 0.0000 0.0000 24382.7857 -37238.1444 309.8596 -61620.9301 -37057.5368 309.7105 8.5928 20.7866 350669.6465 1.9508 1.0466 PRESSURE: 39382500 64.3346 338.7 -74.9517 338.7 -189.944 -324.725 -74.9517 -324.725 217.245 GPRESSURE: 39382500 86.9159 159.824 -125.813 307.084 -161.577 -367.032 1.17216 -211.327 207.981 PRESSAVG: 39382500 8.13664 2.54517 -14.2068 2.54517 -33.3611 25.9186 -14.2068 25.9186 7.34674 GPRESSAVG: 39382500 9.25331 -0.251047 -13.6446 3.30485 -34.2695 27.4159 -16.1481 26.7734 7.63803 TIMING: 39382500 CPU: 6710.89, 0.00979137/step Wall: 6710.89, 0.00979137/step, 28.8777 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39382500 1915.9015 10523.2957 6909.3960 85.5888 -81390.1061 649.8330 0.0000 0.0000 24310.0780 -36996.0132 308.9356 -61306.0912 -36819.9976 309.4600 30.5454 44.4399 350498.7841 -5.9592 -5.7927 PRESSURE: 39383000 -123.728 -18.2655 288.246 -18.2655 642.774 -164.163 288.246 -164.163 161.971 GPRESSURE: 39383000 -95.2235 112.485 254.838 -9.36338 609.247 -62.9928 349.344 -298.223 276.115 PRESSAVG: 39383000 -32.447 24.3243 31.3807 24.3243 -4.76251 -52.5561 31.3807 -52.5561 -19.1954 GPRESSAVG: 39383000 -33.6391 25.4877 31.4644 22.1314 -6.72497 -51.2842 32.4451 -56.1855 -19.862 TIMING: 39383000 CPU: 6715.8, 0.00982381/step Wall: 6715.8, 0.00982381/step, 28.9721 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39383000 1900.7728 10528.3874 6860.6277 92.6491 -81297.4136 628.3294 0.0000 0.0000 24635.7781 -36650.8691 313.0747 -61286.6472 -36467.8706 312.2364 227.0061 263.3794 349933.2121 -18.8016 -20.0754 LDB: ============= START OF LOAD BALANCING ============== 6720.94 LDB: ============== END OF LOAD BALANCING =============== 6720.94 LDB: =============== DONE WITH MIGRATION ================ 6720.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6721.34 LDB: Largest compute 95 load 0.042484 is 12.8% of average load 0.331459 LDB: Average compute 0.012467 is 3.8% of average load 0.331459 LDB: TIME 6721.34 LOAD: AVG 0.331459 MAX 0.358781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6721.34 LOAD: AVG 0.331459 MAX 0.358781 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6721.35 LOAD: AVG 0.331459 MAX 0.351087 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6721.35 LDB: =============== DONE WITH MIGRATION ================ 6721.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39383500 483.271 287.809 -61.4183 287.809 76.2153 -69.0285 -61.4183 -69.0285 -538.36 GPRESSURE: 39383500 430.288 306.335 -85.9405 266.739 69.8561 -66.6827 -66.3522 -240.659 -487.824 PRESSAVG: 39383500 63.771 -10.5743 -19.4194 -10.5743 -79.1817 -28.8727 -19.4194 -28.8727 -25.2872 GPRESSAVG: 39383500 64.1719 -10.3617 -21.4514 -11.1353 -79.0224 -29.0958 -17.5156 -30.7379 -24.9128 TIMING: 39383500 CPU: 6720.73, 0.00985581/step Wall: 6720.73, 0.00985581/step, 29.0651 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39383500 1900.8240 10528.8309 6898.3774 93.5322 -81049.8256 494.7123 0.0000 0.0000 24506.8833 -36626.6655 311.4367 -61133.5488 -36448.1534 312.0422 7.0421 4.1068 351789.4968 -13.5659 -13.2544 PRESSURE: 39384000 -368.854 -418.872 29.3989 -418.872 -266.604 32.6781 29.3989 32.6781 -196.949 GPRESSURE: 39384000 -218.965 -412.688 -47.6762 -267.506 -456.143 7.79328 65.1461 -354.925 -104.185 PRESSAVG: 39384000 -17.8716 29.9428 44.8381 29.9428 -3.98602 -47.8503 44.8381 -47.8503 4.42511 GPRESSAVG: 39384000 -18.4536 31.2081 46.1732 29.6962 -5.41367 -47.5331 45.8325 -49.1617 4.898 TIMING: 39384000 CPU: 6725.64, 0.0098298/step Wall: 6725.64, 0.0098298/step, 28.987 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39384000 1905.4055 10518.7127 6876.1932 87.2030 -81011.7672 539.6887 0.0000 0.0000 24566.9783 -36517.5858 312.2004 -61084.5641 -36343.3715 312.0222 -277.4690 -259.7644 352354.9762 -5.8109 -6.3231 PRESSURE: 39384500 -183.339 -301.745 308.394 -301.745 144.308 232.34 308.394 232.34 -121.577 GPRESSURE: 39384500 -87.4858 -308.719 462.478 -151.51 136.006 266.39 356.004 87.8409 -140.332 PRESSAVG: 39384500 -13.2386 -0.194476 -27.0585 -0.194476 7.60494 -34.7449 -27.0585 -34.7449 -33.6158 GPRESSAVG: 39384500 -11.6854 0.893684 -26.6441 -1.07012 9.02223 -36.9849 -28.3162 -32.6379 -33.0244 TIMING: 39384500 CPU: 6730.56, 0.00983905/step Wall: 6730.56, 0.00983905/step, 29.0129 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39384500 1959.9204 10478.9198 6882.2414 92.1046 -81213.5452 449.4188 0.0000 0.0000 24595.3791 -36755.5611 312.5613 -61350.9402 -36583.5182 311.7283 -53.5359 -30.6040 350749.5458 -13.0832 -11.8959 LDB: ============= START OF LOAD BALANCING ============== 6736.68 LDB: ============== END OF LOAD BALANCING =============== 6736.68 LDB: =============== DONE WITH MIGRATION ================ 6736.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6737.08 LDB: Largest compute 95 load 0.042127 is 12.8% of average load 0.329246 LDB: Average compute 0.012436 is 3.8% of average load 0.329246 LDB: TIME 6737.08 LOAD: AVG 0.329246 MAX 0.358326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6737.08 LOAD: AVG 0.329246 MAX 0.358326 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6737.09 LOAD: AVG 0.329246 MAX 0.348551 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6737.09 LDB: =============== DONE WITH MIGRATION ================ 6737.09 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 -114.83 -77.8889 361.718 -77.8889 184.891 322.714 361.718 322.714 90.0853 GPRESSURE: 39385000 -72.7754 -147.749 368.115 109.779 177.14 161.622 372.136 245.712 102.277 PRESSAVG: 39385000 -12.1421 -7.04229 -4.33856 -7.04229 2.83994 4.82769 -4.33856 4.82769 -9.1949 GPRESSAVG: 39385000 -12.985 -8.02776 -3.58176 -6.22429 3.2206 4.76359 -3.47368 3.9907 -8.25891 TIMING: 39385000 CPU: 6735.61, 0.010096/step Wall: 6735.61, 0.010096/step, 29.7691 hours remaining, 3830.250000 MB of memory 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 1907.6057 10465.4717 6907.7701 107.3121 -81611.7674 691.9465 0.0000 0.0000 24561.0903 -36970.5709 312.1255 -61531.6611 -36788.0350 311.0503 53.3821 68.8803 350654.6956 -6.1657 -6.0078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39385000 PRESSURE: 39385500 -134.714 -39.8407 -82.5716 -39.8407 -117.131 96.2536 -82.5716 96.2536 -301.225 GPRESSURE: 39385500 -155.208 -196.296 -79.569 106.666 -77.0571 101.341 -162.355 91.7661 -254.615 PRESSAVG: 39385500 -19.6913 -45.9306 1.48418 -45.9306 26.5737 -32.4545 1.48418 -32.4545 24.8853 GPRESSAVG: 39385500 -20.3181 -46.3185 2.05035 -45.0554 26.5944 -31.2827 0.636473 -31.9296 24.6824 TIMING: 39385500 CPU: 6740.53, 0.00984846/step Wall: 6740.53, 0.00984846/step, 29.0379 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39385500 1902.7651 10532.1081 6934.9202 89.5223 -81191.8126 386.1782 0.0000 0.0000 24270.8106 -37075.5080 308.4366 -61346.3186 -36894.2547 310.8270 -184.3566 -162.2931 349832.5339 10.5893 10.3196 PRESSURE: 39386000 -323.051 81.8602 93.1563 81.8602 45.9943 -144.875 93.1563 -144.875 618.203 GPRESSURE: 39386000 -251.17 81.3936 65.7942 -84.5842 108.356 -154.201 115.874 -191.864 583.111 PRESSAVG: 39386000 8.27434 19.6176 -10.847 19.6176 -63.013 -19.4041 -10.847 -19.4041 -7.77086 GPRESSAVG: 39386000 8.5054 19.5394 -11.1857 18.5996 -61.2328 -20.5041 -8.73358 -24.1334 -6.9005 TIMING: 39386000 CPU: 6745.45, 0.00983982/step Wall: 6745.45, 0.00983982/step, 29.0111 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39386000 1973.3980 10542.2725 6819.9592 81.9860 -81418.2881 662.5968 0.0000 0.0000 24462.3367 -36875.7388 310.8706 -61338.0755 -36702.7417 310.1687 113.7157 146.7658 349833.1209 -20.8365 -19.8760 PRESSURE: 39386500 17.2774 77.8291 38.4514 77.8291 -338.764 -173.273 38.4514 -173.273 -420.255 GPRESSURE: 39386500 -153.223 27.5384 -24.2757 94.1852 -258.855 -62.874 145.98 -119.175 -272.787 PRESSAVG: 39386500 115.022 5.33846 -13.4866 5.33846 -15.1519 -38.3585 -13.4866 -38.3585 2.01797 GPRESSAVG: 39386500 115.449 6.16288 -11.6074 3.936 -14.4459 -37.0234 -13.1669 -40.0629 2.6721 TIMING: 39386500 CPU: 6750.33, 0.00975916/step Wall: 6750.33, 0.00975916/step, 28.7719 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39386500 1931.8046 10540.2325 6873.3732 97.0680 -81105.6633 273.7564 0.0000 0.0000 24580.4392 -36808.9893 312.3714 -61389.4286 -36636.2879 311.7227 -247.2472 -228.2881 350163.8982 33.9626 34.5584 LDB: ============= START OF LOAD BALANCING ============== 6752.52 LDB: ============== END OF LOAD BALANCING =============== 6752.52 LDB: =============== DONE WITH MIGRATION ================ 6752.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6752.92 LDB: Largest compute 78 load 0.041506 is 12.5% of average load 0.331468 LDB: Average compute 0.012469 is 3.8% of average load 0.331468 LDB: TIME 6752.93 LOAD: AVG 0.331468 MAX 0.361628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6752.93 LOAD: AVG 0.331468 MAX 0.361628 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6752.93 LOAD: AVG 0.331468 MAX 0.35104 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6752.93 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6752.94 PRESSURE: 39387000 -96.3758 -116.586 90.2317 -116.586 179.423 109.874 90.2317 109.874 -37.0823 GPRESSURE: 39387000 -32.0392 -270.546 213.187 -180.045 107.73 -20.7908 36.3848 144.573 49.3257 PRESSAVG: 39387000 33.6398 6.95548 39.2895 6.95548 -5.41157 -29.0945 39.2895 -29.0945 -12.4521 GPRESSAVG: 39387000 34.091 10.5781 40.8706 5.36305 -4.4815 -29.509 39.0277 -29.0732 -12.1844 TIMING: 39387000 CPU: 6755.28, 0.00988879/step Wall: 6755.28, 0.00988879/step, 29.1527 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39387000 1996.2968 10465.7341 6875.1324 92.4605 -81118.2172 452.2872 0.0000 0.0000 24404.3449 -36831.9613 310.1336 -61236.3062 -36658.1755 311.3991 15.3217 41.6720 350482.5784 5.2587 5.8084 PRESSURE: 39387500 -29.7633 -213.696 -455.894 -213.696 176.244 27.3069 -455.894 27.3069 -7.62441 GPRESSURE: 39387500 -53.9961 -235.672 -478.611 -197.672 275.3 211.933 -278.399 -88.0133 23.6072 PRESSAVG: 39387500 81.5203 3.25725 43.7776 3.25725 -46.4331 -19.9327 43.7776 -19.9327 -5.92899 GPRESSAVG: 39387500 81.1302 1.7367 44.3062 5.08055 -45.2014 -18.6971 43.2896 -20.4447 -5.76921 TIMING: 39387500 CPU: 6760.2, 0.00984693/step Wall: 6760.2, 0.00984693/step, 29.0279 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39387500 1930.2409 10501.9830 6853.5166 93.6367 -81384.1664 498.1064 0.0000 0.0000 24398.2649 -37108.4180 310.0563 -61506.6829 -36937.7631 311.0701 46.2855 81.6371 349525.7160 9.7194 10.0532 PRESSURE: 39388000 -142.035 -15.0739 294.549 -15.0739 214.844 59.0417 294.549 59.0417 -5.7037 GPRESSURE: 39388000 -158.178 -207.066 188.638 219.033 326.773 49.8441 213.586 -110.32 -19.1883 PRESSAVG: 39388000 96.5623 27.767 16.4282 27.767 -86.9824 12.7328 16.4282 12.7328 -1.9538 GPRESSAVG: 39388000 97.2371 26.2051 15.7243 26.033 -88.0693 12.8831 17.2788 12.6726 -2.27334 TIMING: 39388000 CPU: 6765.09, 0.00977665/step Wall: 6765.09, 0.00977665/step, 28.8194 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39388000 1997.2301 10473.5357 6857.7798 99.0682 -81503.8880 636.2224 0.0000 0.0000 24709.8078 -36730.2440 314.0155 -61440.0518 -36549.0386 311.8654 22.3683 49.8022 349291.5830 2.5420 2.2982 LDB: ============= START OF LOAD BALANCING ============== 6768.26 LDB: ============== END OF LOAD BALANCING =============== 6768.26 LDB: =============== DONE WITH MIGRATION ================ 6768.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6768.65 LDB: Largest compute 2749 load 0.040824 is 12.4% of average load 0.329581 LDB: Average compute 0.012447 is 3.8% of average load 0.329581 LDB: TIME 6768.65 LOAD: AVG 0.329581 MAX 0.358934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6768.65 LOAD: AVG 0.329581 MAX 0.358934 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6768.65 LOAD: AVG 0.329581 MAX 0.349043 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6768.65 LDB: =============== DONE WITH MIGRATION ================ 6768.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 39388500 -46.9213 42.8599 344.533 42.8599 92.8206 -0.431 344.533 -0.431 -355.129 GPRESSURE: 39388500 -115.519 -97.2575 425.48 156.882 153.804 88.6548 363.784 33.434 -325.084 PRESSAVG: 39388500 48.8548 51.2882 42.3908 51.2882 -6.12705 88.6008 42.3908 88.6008 1.17328 GPRESSAVG: 39388500 49.5235 52.4524 43.2779 50.9329 -5.80788 87.7283 44.0923 90.6775 0.157911 TIMING: 39388500 CPU: 6770, 0.00982009/step Wall: 6770, 0.00982009/step, 28.9461 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39388500 1945.1429 10450.7872 6920.2637 94.7035 -81112.9326 415.3336 0.0000 0.0000 24478.8457 -36807.8560 311.0804 -61286.7017 -36631.2171 311.7048 -103.0765 -95.5995 350132.2873 14.6337 14.6245 PRESSURE: 39389000 -102.118 -210.321 418.228 -210.321 -205.001 192.211 418.228 192.211 -180.894 GPRESSURE: 39389000 -45.6055 -201.639 347.702 41.0603 -247.346 88.8303 478.064 271.437 -237.078 PRESSAVG: 39389000 -16.2059 5.51068 29.3601 5.51068 -7.77853 0.851167 29.3601 0.851167 -14.3798 GPRESSAVG: 39389000 -15.2113 6.27942 29.7928 5.96143 -8.08664 1.52285 28.1704 -1.93646 -12.9872 TIMING: 39389000 CPU: 6774.86, 0.00972187/step Wall: 6774.86, 0.00972187/step, 28.6552 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39389000 1866.5145 10517.0996 6873.8201 101.0507 -81236.1438 531.0476 0.0000 0.0000 24345.4208 -37001.1906 309.3848 -61346.6113 -36822.5945 311.0545 -162.6710 -176.6763 350840.7266 -12.7881 -12.0951 PRESSURE: 39389500 -473.256 -235.045 48.5688 -235.045 243.571 316.91 48.5688 316.91 -69.0003 GPRESSURE: 39389500 -390.064 -219.883 113.001 -27.3926 148.983 262.385 220.927 420.711 -35.5833 PRESSAVG: 39389500 18.2721 19.1714 20.9809 19.1714 4.70294 44.5083 20.9809 44.5083 -12.9022 GPRESSAVG: 39389500 16.4971 15.8221 20.5331 21.4706 5.13242 44.7521 20.5057 44.3622 -11.8936 TIMING: 39389500 CPU: 6779.76, 0.00978789/step Wall: 6779.76, 0.00978789/step, 28.8484 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39389500 1961.7830 10412.6653 6871.5908 90.7977 -81612.2993 728.8752 0.0000 0.0000 24475.2616 -37071.3256 311.0348 -61546.5872 -36895.9092 309.7422 -99.5619 -92.2214 349220.2020 3.3576 3.2453 LDB: ============= START OF LOAD BALANCING ============== 6783.88 LDB: ============== END OF LOAD BALANCING =============== 6783.88 LDB: =============== DONE WITH MIGRATION ================ 6783.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6784.27 LDB: Largest compute 95 load 0.039783 is 12.0% of average load 0.330919 LDB: Average compute 0.012469 is 3.8% of average load 0.330919 LDB: TIME 6784.28 LOAD: AVG 0.330919 MAX 0.356965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6784.28 LOAD: AVG 0.330919 MAX 0.356965 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6784.28 LOAD: AVG 0.330919 MAX 0.350182 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6784.28 LDB: =============== DONE WITH MIGRATION ================ 6784.29 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39390000 WRITING COORDINATES TO RESTART FILE AT STEP 39390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39390000 189.081 28.5225 -191.152 28.5225 116.17 -153.506 -191.152 -153.506 -493.27 GPRESSURE: 39390000 259.05 20.817 -187.594 225.1 16.319 -178.603 -136.734 -153.977 -423.268 PRESSAVG: 39390000 -51.1912 -29.3991 -9.49432 -29.3991 39.7474 9.54177 -9.49432 9.54177 -19.5187 GPRESSAVG: 39390000 -52.6281 -28.8348 -9.25229 -30.6393 39.5065 10.1824 -9.39242 7.72514 -18.3375 TIMING: 39390000 CPU: 6784.71, 0.00990403/step Wall: 6784.71, 0.00990403/step, 29.1894 hours remaining, 3830.250000 MB of memory 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 1908.5346 10512.1848 6877.9295 91.3680 -81804.4708 800.3123 0.0000 0.0000 24435.1828 -37178.9588 310.5255 -61614.1416 -36995.4179 310.6392 -62.6727 -49.2999 350096.6582 -10.3208 -10.4864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39390000 WRITING VELOCITIES TO RESTART FILE AT STEP 39390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39390500 -59.6362 29.5835 -120.058 29.5835 -256.587 322.22 -120.058 322.22 237.251 GPRESSURE: 39390500 -89.3076 -27.4583 -58.5141 -6.93193 -77.7507 311.519 -174.277 202.664 174.085 PRESSAVG: 39390500 15.4618 -16.9492 -22.173 -16.9492 -15.3588 36.3238 -22.173 36.3238 -6.40086 GPRESSAVG: 39390500 16.7517 -19.4357 -20.3187 -16.2743 -14.8043 36.0906 -23.3509 37.4638 -6.73791 TIMING: 39390500 CPU: 6789.66, 0.00989559/step Wall: 6789.66, 0.00989559/step, 29.1631 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39390500 1940.1382 10525.2764 6887.0542 84.4554 -81922.2766 706.6523 0.0000 0.0000 24481.0061 -37297.6941 311.1078 -61778.7002 -37122.6848 310.4067 -26.3241 2.3422 349755.7156 -2.0993 -1.5968 PRESSURE: 39391000 -350.79 12.7479 291.567 12.7479 58.5951 -125.115 291.567 -125.115 252.845 GPRESSURE: 39391000 -311.717 15.4003 296.342 -0.175473 114.719 -40.5055 157.181 -158.378 213.52 PRESSAVG: 39391000 -9.37948 9.68043 -26.7692 9.68043 -27.3761 25.6387 -26.7692 25.6387 6.77924 GPRESSAVG: 39391000 -11.6353 10.7088 -27.1687 7.60821 -28.7624 26.0308 -26.0334 25.9013 7.66599 TIMING: 39391000 CPU: 6794.57, 0.00982013/step Wall: 6794.57, 0.00982013/step, 28.9394 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39391000 1878.9584 10684.5556 6889.5082 88.6098 -81309.1905 455.1201 0.0000 0.0000 24292.2584 -37020.1800 308.7092 -61312.4384 -36848.3633 310.7949 -13.1167 5.5075 349006.9989 -9.9921 -10.9106 LDB: ============= START OF LOAD BALANCING ============== 6799.71 LDB: ============== END OF LOAD BALANCING =============== 6799.71 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6799.71 LDB: ============= START OF LOAD BALANCING ============== 6800.1 LDB: Largest compute 95 load 0.041031 is 12.4% of average load 0.331037 LDB: Average compute 0.012533 is 3.8% of average load 0.331037 LDB: TIME 6800.1 LOAD: AVG 0.331037 MAX 0.35821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6800.1 LOAD: AVG 0.331037 MAX 0.35821 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6800.11 LOAD: AVG 0.331037 MAX 0.350485 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6800.11 LDB: =============== DONE WITH MIGRATION ================ 6800.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 39391500 -172.411 -93.1298 -198.128 -93.1298 42.0141 -108.923 -198.128 -108.923 -384.548 GPRESSURE: 39391500 -241.314 110.96 -196.061 -36.1336 -34.5766 -114.27 -198.525 -1.21123 -219.376 PRESSAVG: 39391500 12.6848 -22.6499 -25.3203 -22.6499 -15.7767 -0.436668 -25.3203 -0.436668 7.86198 GPRESSAVG: 39391500 11.0635 -23.243 -25.2628 -23.415 -15.9786 -0.991798 -27.0895 0.560574 9.2242 TIMING: 39391500 CPU: 6799.49, 0.00984449/step Wall: 6799.49, 0.00984449/step, 29.0098 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39391500 1959.4976 10425.8223 6857.8834 84.5061 -81521.1292 652.7689 0.0000 0.0000 24417.5080 -37123.1429 310.3009 -61540.6509 -36948.9728 311.1482 -171.6484 -165.0890 349921.4669 1.5900 1.4364 PRESSURE: 39392000 -103.861 235.374 -112.211 235.374 -142.831 -200.717 -112.211 -200.717 260.94 GPRESSURE: 39392000 36.7333 183.142 -315.467 99.6205 -205.644 -164.356 -147.477 -284.721 189.418 PRESSAVG: 39392000 7.64385 40.5671 -23.7813 40.5671 -10.1925 51.8342 -23.7813 51.8342 -0.711079 GPRESSAVG: 39392000 7.35271 42.9977 -23.6633 38.3064 -11.2607 53.3341 -21.4868 52.1555 -0.0766451 TIMING: 39392000 CPU: 6804.37, 0.00976168/step Wall: 6804.37, 0.00976168/step, 28.7644 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39392000 1907.1388 10480.0970 6865.0647 77.5780 -81699.5965 711.7192 0.0000 0.0000 24255.9221 -37402.0768 308.2474 -61657.9988 -37227.9733 309.4175 4.7492 6.8357 350729.0354 -1.0866 -1.3282 PRESSURE: 39392500 294.304 -171.194 -336.279 -171.194 147.78 39.4671 -336.279 39.4671 -438.394 GPRESSURE: 39392500 448.238 -179.346 -300.983 -121.533 25.3958 36.0716 -434.417 32.7115 -463.071 PRESSAVG: 39392500 24.4491 -17.7791 -42.6179 -17.7791 20.4189 5.1055 -42.6179 5.1055 -12.7709 GPRESSAVG: 39392500 23.0251 -18.2808 -43.335 -17.0398 20.1805 3.74331 -42.0265 4.42385 -11.322 TIMING: 39392500 CPU: 6809.24, 0.00974701/step Wall: 6809.24, 0.00974701/step, 28.7198 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39392500 1897.8435 10417.2886 6865.7801 96.1562 -81562.9424 451.1483 0.0000 0.0000 24509.2405 -37325.4852 311.4666 -61834.7257 -37150.0571 309.5826 1.2299 3.5211 350201.6778 10.6991 10.6279 LDB: ============= START OF LOAD BALANCING ============== 6815.35 LDB: ============== END OF LOAD BALANCING =============== 6815.35 LDB: =============== DONE WITH MIGRATION ================ 6815.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6815.75 LDB: Largest compute 78 load 0.040995 is 12.4% of average load 0.331142 LDB: Average compute 0.012481 is 3.8% of average load 0.331142 LDB: TIME 6815.75 LOAD: AVG 0.331142 MAX 0.357697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6815.75 LOAD: AVG 0.331142 MAX 0.357697 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6815.75 LOAD: AVG 0.331142 MAX 0.350712 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6815.76 LDB: =============== DONE WITH MIGRATION ================ 6815.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39393000 -330.6 47.6104 -344.946 47.6104 -63.4559 -284.507 -344.946 -284.507 -101.09 GPRESSURE: 39393000 -259.768 120.74 -379.94 71.9003 -69.9386 -315.169 -338.605 -93.4841 -161.282 PRESSAVG: 39393000 -18.9278 40.1802 -55.4884 40.1802 22.3158 1.54302 -55.4884 1.54302 -3.3178 GPRESSAVG: 39393000 -19.7333 38.6985 -56.2495 38.2888 22.9081 1.37955 -55.1819 2.74544 -1.80621 TIMING: 39393000 CPU: 6814.16, 0.00983475/step Wall: 6814.16, 0.00983475/step, 28.977 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39393000 1892.1072 10559.4305 6814.8466 103.6397 -81466.0827 506.6965 0.0000 0.0000 24385.2327 -37204.1296 309.8907 -61589.3623 -37024.1899 310.2762 -165.0487 -163.6627 349835.2239 0.0234 0.4562 PRESSURE: 39393500 -497.664 -68.166 -144.008 -68.166 -133.389 -147.262 -144.008 -147.262 780.12 GPRESSURE: 39393500 -266.227 5.66584 -128.767 -80.4637 -178.279 -162.196 -182.464 -189.01 625.949 PRESSAVG: 39393500 6.93661 -20.6194 -14.2941 -20.6194 15.4937 -25.4637 -14.2941 -25.4637 -0.0867365 GPRESSAVG: 39393500 7.53126 -21.1971 -14.2958 -20.2245 15.8526 -25.855 -14.8022 -24.865 2.25696 TIMING: 39393500 CPU: 6819.01, 0.00970719/step Wall: 6819.01, 0.00970719/step, 28.5998 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39393500 1924.8084 10287.3228 6856.0830 95.3390 -81418.0719 631.3902 0.0000 0.0000 24473.4110 -37149.7175 311.0113 -61623.1285 -36965.9756 311.2047 49.6892 60.4812 350871.0645 7.4479 8.5469 PRESSURE: 39394000 -121.933 -439.978 -351.9 -439.978 -614.347 -57.552 -351.9 -57.552 -150.909 GPRESSURE: 39394000 -220.295 -181.005 -309.765 -323.599 -382.429 -112.397 -264.278 186.799 -207.049 PRESSAVG: 39394000 -26.6144 -55.7727 -13.6283 -55.7727 -19.4092 -36.3344 -13.6283 -36.3344 -26.779 GPRESSAVG: 39394000 -25.4189 -55.9077 -13.266 -55.1746 -19.5688 -36.7916 -17.1958 -35.3324 -27.1075 TIMING: 39394000 CPU: 6823.92, 0.0098178/step Wall: 6823.92, 0.0098178/step, 28.9243 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39394000 1884.7548 10474.2585 6855.3396 99.5230 -81076.9260 365.4595 0.0000 0.0000 24298.5357 -37099.0549 308.7890 -61397.5906 -36925.7056 310.3157 -295.7298 -269.9244 350440.4666 -24.2675 -24.0318 PRESSURE: 39394500 635.031 113.802 -119.31 113.802 221.151 31.1559 -119.31 31.1559 621.765 GPRESSURE: 39394500 546.411 142.309 -199.508 155.198 331.152 2.28022 -96.1448 -57.1309 613.521 PRESSAVG: 39394500 2.85387 -14.3548 -18.7995 -14.3548 -48.4174 11.7711 -18.7995 11.7711 -10.7053 GPRESSAVG: 39394500 3.46071 -13.908 -19.0179 -15.4206 -46.486 11.4119 -17.7853 10.3494 -11.0807 TIMING: 39394500 CPU: 6828.8, 0.00975416/step Wall: 6828.8, 0.00975416/step, 28.7355 hours remaining, 3830.250000 MB of memory in use. ENERGY: 39394500 1896.7106 10466.1731 6854.5650 93.2079 -81749.9699 846.1607 0.0000 0.0000 24272.1449 -37321.0077 308.4536 -61593.1526 -37145.0149 310.1328 492.6488 497.0282 348701.8363 -18.7563 -18.0353 LDB: ============= START OF LOAD BALANCING ============== 6830.99 LDB: ============== END OF LOAD BALANCING =============== 6830.99 LDB: =============== DONE WITH MIGRATION ================ 6830.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6831.38 LDB: Largest compute 2522 load 0.041386 is 12.6% of average load 0.329193 LDB: Average compute 0.012488 is 3.8% of average load 0.329193 LDB: TIME 6831.38 LOAD: AVG 0.329193 MAX 0.359884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3830.25 MB LDB: TIME 6831.39 LOAD: AVG 0.329193 MAX 0.359884 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: TIME 6831.39 LOAD: AVG 0.329193 MAX 0.348771 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3830.25 MB LDB: ============== END OF LOAD BALANCING =============== 6831.39 LDB: =============== DONE WITH MIGRATION ================ 6831.39 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 672.985 366.172 -65.792 366.172 273.016 34.178 -65.792 34.178 -64.9184 GPRESSURE: 39395000 735.371 212.139 112.585 269.001 219.808 -11.3473 -148.271 180.002 -10.6701 PRESSAVG: 39395000 -8.98943 -34.7033 -13.4887 -34.7033 31.2591 34.9997 -13.4887 34.9997 5.95646 GPRESSAVG: 39395000 -6.12223 -35.9827 -13.3852 -32.8667 30.2022 34.4584 -12.8117 35.1656 5.74101 TIMING: 39395000 CPU: 6833.72, 0.00984341/step Wall: 6833.72, 0.00984341/step, 28.997 hours remaining, 3836.250000 MB of memory 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 1896.8655 10530.9131 6839.3762 90.6876 -81703.6571 580.1978 0.0000 0.0000 24366.7022 -37398.9147 309.6552 -61765.6169 -37231.7695 308.9864 293.6941 314.8364 347793.5919 9.4087 9.9403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39395000 PRESSURE: 39395500 250.872 172.116 -217.279 172.116 209.219 119.015 -217.279 119.015 103.132 GPRESSURE: 39395500 266.305 236.128 -286.744 25.6508 143.233 156.776 -351.318 -83.6245 130.372 PRESSAVG: 39395500 11.4766 -2.74527 9.29063 -2.74527 -21.5995 18.1882 9.29063 18.1882 8.34944 GPRESSAVG: 39395500 9.65414 -1.93689 10.9145 -2.9975 -21.1009 18.5727 8.98106 19.1372 6.86428 TIMING: 39395500 CPU: 6838.59, 0.00974603/step Wall: 6838.59, 0.00974603/step, 28.7088 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39395500 1871.7241 10580.1081 6921.5942 85.4619 -81433.2649 433.7649 0.0000 0.0000 24446.6406 -37093.9711 310.6711 -61540.6117 -36915.7042 310.3655 187.7410 179.9698 349270.4995 -0.5912 -1.5275 PRESSURE: 39396000 136.351 -229.332 29.9288 -229.332 408.993 -42.1333 29.9288 -42.1333 157.315 GPRESSURE: 39396000 137.721 -292.675 -1.19209 -109.525 389.252 -25.9932 68.8166 -7.2387 237.97 PRESSAVG: 39396000 -24.2151 46.5796 10.0363 46.5796 -0.26874 23.5772 10.0363 23.5772 13.54 GPRESSAVG: 39396000 -24.1347 46.6017 11.0928 46.4847 0.904748 25.5527 11.782 23.784 14.17 TIMING: 39396000 CPU: 6843.5, 0.00981456/step Wall: 6843.5, 0.00981456/step, 28.9093 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39396000 1929.1652 10472.6721 6822.0328 79.7938 -81534.6396 761.9753 0.0000 0.0000 24413.3675 -37055.6329 310.2483 -61469.0003 -36866.4351 310.4719 234.2196 254.9811 349962.0713 -3.6480 -3.0200 LDB: ============= START OF LOAD BALANCING ============== 6846.67 LDB: ============== END OF LOAD BALANCING =============== 6846.67 LDB: =============== DONE WITH MIGRATION ================ 6846.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6847.07 LDB: Largest compute 95 load 0.041880 is 12.6% of average load 0.331165 LDB: Average compute 0.012476 is 3.8% of average load 0.331165 LDB: TIME 6847.07 LOAD: AVG 0.331165 MAX 0.364056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6847.07 LOAD: AVG 0.331165 MAX 0.364056 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6847.08 LOAD: AVG 0.331165 MAX 0.350838 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6847.08 LDB: =============== DONE WITH MIGRATION ================ 6847.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 39396500 -310.469 148.527 97.7714 148.527 197.507 -14.215 97.7714 -14.215 -759.868 GPRESSURE: 39396500 -102.193 102.105 132.425 246.745 24.4717 -21.6114 -40.8712 36.8783 -713.517 PRESSAVG: 39396500 12.5295 46.0395 2.49905 46.0395 -9.04322 -9.82117 2.49905 -9.82117 27.0272 GPRESSAVG: 39396500 13.2527 44.5458 3.53063 45.0621 -8.85062 -11.112 1.57867 -8.0996 27.5622 TIMING: 39396500 CPU: 6848.42, 0.00984597/step Wall: 6848.42, 0.00984597/step, 29.0005 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39396500 1932.7284 10383.3593 6877.5634 81.3639 -81447.3756 507.7841 0.0000 0.0000 24512.3175 -37152.2590 311.5057 -61664.5765 -36971.4178 310.5396 -290.9436 -263.7462 348230.4829 10.1712 10.6547 PRESSURE: 39397000 -211.43 575.161 50.9767 575.161 -499.66 427.724 50.9767 427.724 -55.9235 GPRESSURE: 39397000 -297.097 563.851 46.2164 551.252 -436.719 123.16 -1.31911 457.593 -12.3987 PRESSAVG: 39397000 -2.64092 14.0159 5.41346 14.0159 10.6891 38.0227 5.41346 38.0227 -20.0328 GPRESSAVG: 39397000 -4.4074 16.5913 5.70085 15.2472 9.49494 37.6614 4.82911 37.6139 -20.628 TIMING: 39397000 CPU: 6853.31, 0.00977707/step Wall: 6853.31, 0.00977707/step, 28.7962 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39397000 1899.9982 10439.4972 6854.9432 82.6709 -81353.1046 419.8232 0.0000 0.0000 24159.1903 -37496.9816 307.0181 -61656.1719 -37330.2800 308.9975 -255.6713 -248.7383 350280.8372 -3.9949 -5.1802 PRESSURE: 39397500 317.547 382.001 140.692 382.001 275.664 -138.707 140.692 -138.707 121.986 GPRESSURE: 39397500 267.698 287.561 164.297 212.519 426.309 -96.9329 450.217 -209.508 84.1213 PRESSAVG: 39397500 74.3299 10.6829 11.2126 10.6829 -17.4804 46.4166 11.2126 46.4166 6.59971 GPRESSAVG: 39397500 74.5206 12.1313 12.7659 10.3467 -17.2831 43.9934 13.1645 48.4039 6.53758 TIMING: 39397500 CPU: 6858.21, 0.00979764/step Wall: 6858.21, 0.00979764/step, 28.8554 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39397500 1866.9192 10488.8129 6884.0842 84.9805 -81716.4258 720.6498 0.0000 0.0000 24410.3849 -37260.5943 310.2103 -61670.9792 -37073.0893 308.4136 238.3988 259.3760 349264.0700 21.1497 21.2583 LDB: ============= START OF LOAD BALANCING ============== 6862.35 LDB: ============== END OF LOAD BALANCING =============== 6862.35 LDB: =============== DONE WITH MIGRATION ================ 6862.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6862.75 LDB: Largest compute 2750 load 0.039938 is 12.1% of average load 0.330838 LDB: Average compute 0.012481 is 3.8% of average load 0.330838 LDB: TIME 6862.75 LOAD: AVG 0.330838 MAX 0.354024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6862.75 LOAD: AVG 0.330838 MAX 0.354024 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6862.75 LOAD: AVG 0.330838 MAX 0.350208 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6862.76 LDB: =============== DONE WITH MIGRATION ================ 6862.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39398000 -234.759 -58.3451 -335.706 -58.3451 -16.4887 50.7692 -335.706 50.7692 -140.835 GPRESSURE: 39398000 -347.849 -46.0233 -468.961 -76.111 79.1421 -24.9983 -233.402 221.45 -73.3797 PRESSAVG: 39398000 -1.81691 -25.5413 -12.3945 -25.5413 -36.7574 -26.7106 -12.3945 -26.7106 9.45125 GPRESSAVG: 39398000 -5.6906 -24.3202 -14.166 -24.201 -33.3508 -27.8922 -12.7844 -26.9101 9.86634 TIMING: 39398000 CPU: 6863.13, 0.00982798/step Wall: 6863.13, 0.00982798/step, 28.9434 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39398000 1851.6826 10479.8139 6913.8848 86.7969 -81480.2967 289.4549 0.0000 0.0000 24478.4432 -37380.2204 311.0752 -61858.6636 -37199.9446 310.4640 -130.6942 -114.0289 349743.1893 -9.7077 -9.7250 PRESSURE: 39398500 261.889 -266.68 43.6544 -266.68 -258.264 -13.9643 43.6544 -13.9643 761.833 GPRESSURE: 39398500 286.116 -116.738 22.6152 -141.104 -151.217 53.6538 72.3051 17.3217 658.919 PRESSAVG: 39398500 -65.9881 -12.7476 -44.6315 -12.7476 39.3193 -27.0832 -44.6315 -27.0832 -6.38374 GPRESSAVG: 39398500 -65.9914 -14.2671 -43.5452 -12.006 39.3975 -25.1382 -44.288 -26.3881 -5.79903 TIMING: 39398500 CPU: 6868.03, 0.00981274/step Wall: 6868.03, 0.00981274/step, 28.8972 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39398500 1919.7073 10550.5686 6888.7079 95.8498 -81848.6225 784.7784 0.0000 0.0000 24140.8585 -37468.1521 306.7852 -61609.0106 -37299.2774 309.1123 255.1526 264.6059 349024.2879 -11.0175 -10.7976 PRESSURE: 39399000 -123.207 106.213 58.977 106.213 -228.776 173.6 58.977 173.6 -886.614 GPRESSURE: 39399000 -31.7259 193.152 4.71561 91.4875 -333.733 189.608 -73.5855 81.7304 -857.167 PRESSAVG: 39399000 19.2901 -19.6175 -65.1052 -19.6175 38.9904 39.2674 -65.1052 39.2674 25.9192 GPRESSAVG: 39399000 19.969 -17.8599 -65.1391 -21.3992 39.1641 38.39 -67.1377 38.5309 25.3692 TIMING: 39399000 CPU: 6872.92, 0.00978659/step Wall: 6872.92, 0.00978659/step, 28.8188 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39399000 1923.4961 10399.2264 6887.4222 90.6137 -81581.5755 491.7791 0.0000 0.0000 24512.6477 -37276.3903 311.5099 -61789.0380 -37102.5653 309.0561 -412.8656 -407.5417 349072.4768 28.0666 28.1674 LDB: ============= START OF LOAD BALANCING ============== 6878.07 LDB: ============== END OF LOAD BALANCING =============== 6878.07 LDB: =============== DONE WITH MIGRATION ================ 6878.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6878.46 LDB: Largest compute 2522 load 0.041785 is 12.7% of average load 0.329402 LDB: Average compute 0.012473 is 3.8% of average load 0.329402 LDB: TIME 6878.46 LOAD: AVG 0.329402 MAX 0.35628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6878.47 LOAD: AVG 0.329402 MAX 0.35628 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6878.47 LOAD: AVG 0.329402 MAX 0.348968 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6878.47 LDB: =============== DONE WITH MIGRATION ================ 6878.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 39399500 -964.283 -4.68934 -212.344 -4.68934 -156.358 -62.508 -212.344 -62.508 -484.218 GPRESSURE: 39399500 -824.522 152.061 -229.565 -60.0585 -161.485 -101.971 -96.8949 31.5367 -536.409 PRESSAVG: 39399500 31.3522 58.1793 -9.55669 58.1793 -10.7474 39.0274 -9.55669 39.0274 -16.7644 GPRESSAVG: 39399500 33.1639 58.9974 -7.96137 59.9914 -11.1997 40.7389 -8.53907 39.4994 -18.0514 TIMING: 39399500 CPU: 6877.85, 0.00985489/step Wall: 6877.85, 0.00985488/step, 29.0185 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39399500 1920.7154 10424.5892 6860.9974 93.5828 -81415.2635 365.4287 0.0000 0.0000 24478.0819 -37271.8680 311.0707 -61749.9499 -37096.2375 309.9512 -534.9527 -507.4720 349020.3534 1.2801 1.3043 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 356.872 176.278 237.048 176.278 6.55623 -248.711 237.048 -248.711 -169.053 GPRESSURE: 39400000 286.478 -2.28967 346.712 196.339 27.7186 -210.332 78.9683 -208.001 -81.2129 PRESSAVG: 39400000 -3.43465 -23.1689 -17.2415 -23.1689 21.2723 29.3111 -17.2415 29.3111 -7.34035 GPRESSAVG: 39400000 -4.00284 -25.304 -17.2177 -21.9615 19.9675 29.6265 -17.6718 27.233 -7.3371 TIMING: 39400000 CPU: 6882.78, 0.00985681/step Wall: 6882.78, 0.00985681/step, 29.0228 hours remaining, 3836.250000 MB of memory 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 1894.2153 10533.1083 6923.7959 88.9319 -81302.0241 516.3573 0.0000 0.0000 24204.3820 -37141.2333 307.5924 -61345.6153 -36963.1531 309.8967 64.7915 77.6614 349815.8128 3.4991 2.8758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39400000 PRESSURE: 39400500 -490.644 -147.652 -136.694 -147.652 -615.416 389.534 -136.694 389.534 -557.748 GPRESSURE: 39400500 -515.919 72.2113 -80.4193 -164.343 -637.295 350.307 -294.913 264.133 -486.643 PRESSAVG: 39400500 -46.3092 -5.01455 -5.43479 -5.01455 65.1809 -1.28971 -5.43479 -1.28971 -10.4646 GPRESSAVG: 39400500 -47.5797 -6.53977 -5.63873 -6.1007 66.0184 -1.56991 -4.361 -1.37527 -10.2903 TIMING: 39400500 CPU: 6887.68, 0.0098001/step Wall: 6887.68, 0.0098001/step, 28.8545 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39400500 1918.4244 10441.6873 6915.8064 97.2425 -81244.4043 441.5670 0.0000 0.0000 24499.5176 -36930.1591 311.3431 -61429.6767 -36748.1507 310.6293 -554.6027 -546.6190 352192.2626 2.8024 2.7162 LDB: ============= START OF LOAD BALANCING ============== 6893.79 LDB: ============== END OF LOAD BALANCING =============== 6893.79 LDB: =============== DONE WITH MIGRATION ================ 6893.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6894.19 LDB: Largest compute 2646 load 0.039705 is 12.0% of average load 0.329849 LDB: Average compute 0.012477 is 3.8% of average load 0.329849 LDB: TIME 6894.19 LOAD: AVG 0.329849 MAX 0.364066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6894.19 LOAD: AVG 0.329849 MAX 0.364066 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6894.2 LOAD: AVG 0.329849 MAX 0.349449 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6894.2 LDB: =============== DONE WITH MIGRATION ================ 6894.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39401000 -237.116 -122.117 65.61 -122.117 -104.894 154.479 65.61 154.479 -64.8724 GPRESSURE: 39401000 -223.054 -19.232 -90.316 -169.349 16.1415 159.024 -25.8172 171.277 -163.223 PRESSAVG: 39401000 -2.99496 26.3007 2.86488 26.3007 33.157 -7.92757 2.86488 -7.92757 -6.16201 GPRESSAVG: 39401000 -3.6535 26.1323 1.9887 25.6977 33.1393 -7.1725 4.23814 -8.50471 -5.37243 TIMING: 39401000 CPU: 6892.6, 0.00984335/step Wall: 6892.6, 0.00984335/step, 28.9805 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39401000 1836.2302 10433.3430 6794.7638 91.9789 -81219.8061 577.5913 0.0000 0.0000 24583.2014 -36902.6976 312.4065 -61485.8990 -36714.2745 311.4643 -135.6275 -123.3788 351042.2441 8.0000 8.0378 PRESSURE: 39401500 -189.991 -287.156 -174.185 -287.156 -393.28 142.596 -174.185 142.596 -468.893 GPRESSURE: 39401500 -322.019 -234.494 -245.765 -78.4534 -169.164 83.3985 -11.9175 152.335 -498.327 PRESSAVG: 39401500 -28.6571 -38.4579 -31.5745 -38.4579 -2.07756 -7.52065 -31.5745 -7.52065 2.4996 GPRESSAVG: 39401500 -29.2125 -40.0777 -33.1943 -39.2436 -2.5338 -7.6667 -33.0347 -8.89628 2.89239 TIMING: 39401500 CPU: 6897.51, 0.00980863/step Wall: 6897.51, 0.00980863/step, 28.8769 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39401500 1890.2917 10465.3164 6869.1550 91.7668 -81318.7200 510.1490 0.0000 0.0000 24338.4092 -37153.6318 309.2957 -61492.0410 -36982.7662 310.4400 -350.7210 -329.8367 350283.2998 -9.4117 -9.6180 PRESSURE: 39402000 -457.112 -212.657 130.324 -212.657 81.1237 71.5261 130.324 71.5261 -255.753 GPRESSURE: 39402000 -406.171 -201.481 310.197 -162.574 57.0027 -21.9492 27.1019 166.503 -233.41 PRESSAVG: 39402000 21.6803 7.13976 -73.6318 7.13976 35.7765 13.3653 -73.6318 13.3653 9.58653 GPRESSAVG: 39402000 20.4445 6.62285 -74.9408 6.4612 37.3818 12.7447 -74.5871 12.4 9.45664 TIMING: 39402000 CPU: 6902.47, 0.00992843/step Wall: 6902.47, 0.00992843/step, 29.2282 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39402000 1896.8588 10389.5194 6846.7921 83.6150 -81397.2058 590.9975 0.0000 0.0000 24359.5536 -37229.8695 309.5644 -61589.4231 -37056.7727 309.9424 -210.5806 -194.1926 350125.5116 22.3478 22.4276 PRESSURE: 39402500 48.4894 85.0218 -342.364 85.0218 699.867 7.76008 -342.364 7.76008 -286.483 GPRESSURE: 39402500 263.81 -0.387992 -312.779 203.541 542.308 82.9617 -225.225 430.847 -260.554 PRESSAVG: 39402500 -41.3355 -20.8899 31.6077 -20.8899 24.9412 50.7384 31.6077 50.7384 -30.7958 GPRESSAVG: 39402500 -39.2656 -21.8159 32.8458 -21.4297 25.4646 51.0242 30.2113 50.1812 -31.7103 TIMING: 39402500 CPU: 6907.38, 0.00982601/step Wall: 6907.38, 0.00982601/step, 28.9253 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39402500 1875.9705 10559.6157 6865.9247 96.0493 -81959.5316 955.8078 0.0000 0.0000 24194.8290 -37411.3345 307.4710 -61606.1635 -37226.7504 308.9225 153.9578 181.8547 349733.5196 -15.7300 -15.1704 LDB: ============= START OF LOAD BALANCING ============== 6909.58 LDB: ============== END OF LOAD BALANCING =============== 6909.58 LDB: =============== DONE WITH MIGRATION ================ 6909.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6909.97 LDB: Largest compute 2522 load 0.041625 is 12.6% of average load 0.330293 LDB: Average compute 0.012486 is 3.8% of average load 0.330293 LDB: TIME 6909.97 LOAD: AVG 0.330293 MAX 0.361681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6909.97 LOAD: AVG 0.330293 MAX 0.361681 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6909.98 LOAD: AVG 0.330293 MAX 0.349902 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6909.98 LDB: =============== DONE WITH MIGRATION ================ 6909.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 39403000 116.55 -10.1932 -183.188 -10.1932 162.165 69.7692 -183.188 69.7692 -35.0296 GPRESSURE: 39403000 97.596 -124.344 -180.161 -11.0185 187.316 97.4925 -363.442 -31.5009 -22.9417 PRESSAVG: 39403000 13.304 -49.4413 -41.6244 -49.4413 28.0521 55.534 -41.6244 55.534 4.2087 GPRESSAVG: 39403000 10.9879 -50.296 -42.6153 -48.9793 31.1261 53.2159 -41.1415 55.0135 3.09615 TIMING: 39403000 CPU: 6912.31, 0.00984683/step Wall: 6912.31, 0.00984683/step, 28.9852 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39403000 1924.3084 10514.9030 6905.5293 89.9194 -81605.5159 676.1530 0.0000 0.0000 24419.4212 -37075.2816 310.3252 -61494.7027 -36901.5819 310.2250 81.2284 87.3236 349781.1171 15.1883 15.0701 PRESSURE: 39403500 121.424 -146.57 -245.293 -146.57 80.0595 -219.593 -245.293 -219.593 -296.684 GPRESSURE: 39403500 -107.151 -164.726 -161.099 -108.252 193.774 -129.423 -108.43 -156.964 -142.818 PRESSAVG: 39403500 -49.6757 -2.88569 27.7443 -2.88569 94.3037 43.248 27.7443 43.248 32.2331 GPRESSAVG: 39403500 -47.0584 -4.17112 28.5075 -3.09504 94.6386 43.7481 28.6304 45.1408 32.8138 TIMING: 39403500 CPU: 6917.22, 0.00981847/step Wall: 6917.22, 0.00981847/step, 28.9004 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39403500 1932.1471 10598.9905 6855.2426 95.3179 -81442.2652 595.3021 0.0000 0.0000 24523.0737 -36842.1914 311.6424 -61365.2651 -36664.9976 310.9274 -31.7334 -18.7315 350057.4452 25.6204 26.7980 PRESSURE: 39404000 359.885 -304.516 -161.816 -304.516 526.833 -255.102 -161.816 -255.102 280.101 GPRESSURE: 39404000 365.552 -255.245 -135.079 -150.936 634.103 -328.057 4.42567 -78.0931 234.804 PRESSAVG: 39404000 -12.5551 -59.7581 17.54 -59.7581 64.67 -38.7093 17.54 -38.7093 22.3741 GPRESSAVG: 39404000 -11.1702 -60.1608 16.9819 -59.4921 63.3419 -38.8038 17.8883 -38.749 22.0322 TIMING: 39404000 CPU: 6922.1, 0.00975821/step Wall: 6922.1, 0.00975821/step, 28.7217 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39404000 1887.5290 10497.8110 6822.7812 93.8303 -81632.2617 640.8847 0.0000 0.0000 24454.9911 -37234.4345 310.7772 -61689.4256 -37060.5007 311.1258 388.9396 411.4863 348055.5114 24.8297 24.7346 LDB: ============= START OF LOAD BALANCING ============== 6925.26 LDB: ============== END OF LOAD BALANCING =============== 6925.26 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6925.26 LDB: ============= START OF LOAD BALANCING ============== 6925.66 LDB: Largest compute 2647 load 0.042299 is 12.8% of average load 0.331728 LDB: Average compute 0.012526 is 3.8% of average load 0.331728 LDB: TIME 6925.66 LOAD: AVG 0.331728 MAX 0.357417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6925.67 LOAD: AVG 0.331728 MAX 0.357417 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6925.67 LOAD: AVG 0.331728 MAX 0.351454 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6925.67 LDB: =============== DONE WITH MIGRATION ================ 6925.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 39404500 -184.293 -203.891 347.898 -203.891 -272.549 72.5209 347.898 72.5209 54.5832 GPRESSURE: 39404500 -261.51 -247.218 407.817 -236.267 -191.558 -152.827 221.37 104.508 48.4777 PRESSAVG: 39404500 57.1115 -48.5331 10.0644 -48.5331 -8.73121 -6.67116 10.0644 -6.67116 18.3486 GPRESSAVG: 39404500 56.7555 -48.487 10.8264 -51.2278 -7.72033 -7.94157 8.49336 -7.51505 19.1642 TIMING: 39404500 CPU: 6927.01, 0.00981855/step Wall: 6927.01, 0.00981855/step, 28.8979 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39404500 1931.9908 10375.2778 6921.4235 90.5653 -81212.2956 474.7502 0.0000 0.0000 24376.6624 -37041.6257 309.7818 -61418.2881 -36870.1656 310.7782 -134.0862 -134.8634 348933.7272 22.2429 22.7331 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 421.846 -189.525 86.0067 -189.525 55.8113 240.929 86.0067 240.929 592.815 GPRESSURE: 39405000 452.628 -348.684 77.5303 -204.859 36.023 223.098 -120.526 152.144 622.543 PRESSAVG: 39405000 7.5298 -76.1065 14.2498 -76.1065 16.8505 -24.1276 14.2498 -24.1276 39.2494 GPRESSAVG: 39405000 7.77007 -73.7866 13.9564 -75.1263 16.6629 -24.8443 14.5416 -23.1732 39.4292 TIMING: 39405000 CPU: 6931.96, 0.00990262/step Wall: 6931.96, 0.00990262/step, 29.1439 hours remaining, 3836.250000 MB of memory 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 1901.3875 10470.9171 6848.7466 105.2525 -81774.5108 783.0400 0.0000 0.0000 24528.9727 -37136.1943 311.7174 -61665.1669 -36968.8089 310.5561 356.8243 370.3978 349165.3186 21.2099 21.2874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39405000 PRESSURE: 39405500 576.641 -425.962 154.174 -425.962 158.199 168.602 154.174 168.602 357.536 GPRESSURE: 39405500 665.733 -237.065 215.486 -336.43 157.668 -44.6258 29.3968 53.2154 333.221 PRESSAVG: 39405500 2.43717 -97.4267 -58.184 -97.4267 32.3218 -44.965 -58.184 -44.965 -27.147 GPRESSAVG: 39405500 1.28681 -99.1881 -59.6146 -96.2838 32.4733 -43.8159 -57.7886 -46.3007 -26.5186 TIMING: 39405500 CPU: 6936.88, 0.00985025/step Wall: 6936.88, 0.00985025/step, 28.9885 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39405500 1842.6606 10373.6572 6902.7849 86.8741 -81698.5403 642.3249 0.0000 0.0000 24354.0219 -37496.2167 309.4941 -61850.2386 -37318.9136 310.3715 364.1253 385.5409 347626.0860 2.5373 2.4138 LDB: ============= START OF LOAD BALANCING ============== 6941.02 LDB: ============== END OF LOAD BALANCING =============== 6941.02 LDB: =============== DONE WITH MIGRATION ================ 6941.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6941.42 LDB: Largest compute 2648 load 0.040819 is 12.4% of average load 0.330300 LDB: Average compute 0.012525 is 3.8% of average load 0.330300 LDB: TIME 6941.42 LOAD: AVG 0.3303 MAX 0.363009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6941.42 LOAD: AVG 0.3303 MAX 0.363009 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6941.42 LOAD: AVG 0.3303 MAX 0.3496 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6941.43 LDB: =============== DONE WITH MIGRATION ================ 6941.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 39406000 179.419 -49.8894 -171.215 -49.8894 182.279 -117.481 -171.215 -117.481 -117.99 GPRESSURE: 39406000 243.483 -72.049 -144.314 75.9983 55.1139 -38.5858 -241.677 40.1143 20.479 PRESSAVG: 39406000 -17.7299 9.29202 -28.8518 9.29202 11.4708 -52.4506 -28.8518 -52.4506 23.1562 GPRESSAVG: 39406000 -16.4076 9.65554 -26.8472 8.99122 10.6725 -53.5751 -28.4029 -49.3909 22.2526 TIMING: 39406000 CPU: 6941.77, 0.00977509/step Wall: 6941.77, 0.00977509/step, 28.7659 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39406000 1858.0820 10393.4405 6897.7098 92.1644 -81933.4016 712.6166 0.0000 0.0000 24422.0066 -37557.3816 310.3580 -61979.3883 -37376.2304 308.2710 81.2360 106.3585 348353.2253 5.6324 5.5058 PRESSURE: 39406500 -101.617 -229.615 -401.234 -229.615 -237.693 -270.617 -401.234 -270.617 -379.902 GPRESSURE: 39406500 -79.8379 -252.109 -404.491 -82.6781 -249.187 -228.541 -343.668 -309.146 -296.664 PRESSAVG: 39406500 -26.2368 -27.927 13.3392 -27.927 14.6632 -78.7507 13.3392 -78.7507 -13.6927 GPRESSAVG: 39406500 -26.6331 -28.8652 12.1537 -28.2341 14.2617 -78.1812 14.9255 -78.6629 -14.5432 TIMING: 39406500 CPU: 6946.65, 0.00976968/step Wall: 6946.65, 0.00976968/step, 28.7486 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39406500 1863.3682 10429.2338 6893.1653 94.8768 -81266.9372 373.9683 0.0000 0.0000 24626.4843 -36985.8405 312.9566 -61612.3248 -36807.0462 309.8479 -239.7373 -208.5630 350226.4284 -8.4221 -8.9715 PRESSURE: 39407000 -332.488 110.415 248.728 110.415 -592.807 -82.7564 248.728 -82.7564 93.0064 GPRESSURE: 39407000 -256.845 -30.8945 333.601 28.9941 -565.336 -222.496 95.7988 126.557 75.0752 PRESSAVG: 39407000 -14.8971 -36.5336 -37.2438 -36.5336 -35.9571 -70.4893 -37.2438 -70.4893 44.3082 GPRESSAVG: 39407000 -16.3183 -36.6947 -35.8473 -36.4218 -36.4971 -70.7397 -40.2793 -69.8862 44.6538 TIMING: 39407000 CPU: 6951.57, 0.00984065/step Wall: 6951.57, 0.00984065/step, 28.9561 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39407000 1933.5616 10391.8593 6903.1025 90.6055 -81376.3025 476.1756 0.0000 0.0000 24360.0589 -37220.9391 309.5708 -61580.9980 -37040.1038 310.3011 -277.4293 -249.0352 349391.7299 -2.1820 -2.7205 LDB: ============= START OF LOAD BALANCING ============== 6956.71 LDB: ============== END OF LOAD BALANCING =============== 6956.71 LDB: =============== DONE WITH MIGRATION ================ 6956.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6957.1 LDB: Largest compute 78 load 0.044276 is 13.4% of average load 0.329685 LDB: Average compute 0.012488 is 3.8% of average load 0.329685 LDB: TIME 6957.1 LOAD: AVG 0.329685 MAX 0.364484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6957.11 LOAD: AVG 0.329685 MAX 0.364484 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6957.11 LOAD: AVG 0.329685 MAX 0.349076 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6957.11 LDB: =============== DONE WITH MIGRATION ================ 6957.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 39407500 118.124 -136.077 348.338 -136.077 -99.7497 73.5487 348.338 73.5487 503.396 GPRESSURE: 39407500 153.642 -46.2867 280.865 97.0323 -128.14 57.7219 118.3 133.496 509.217 PRESSAVG: 39407500 -15.8313 1.17363 -28.8912 1.17363 0.939829 -15.0671 -28.8912 -15.0671 -27.1134 GPRESSAVG: 39407500 -14.8741 2.8465 -28.1156 0.682746 -0.0637467 -15.5663 -28.0992 -16.6781 -25.7629 TIMING: 39407500 CPU: 6956.49, 0.0098232/step Wall: 6956.49, 0.0098232/step, 28.9034 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39407500 1938.9544 10411.1455 6896.6621 98.8353 -81368.8468 614.3640 0.0000 0.0000 24334.9164 -37073.9693 309.2513 -61408.8857 -36896.5322 310.1039 173.9233 178.2399 349321.3894 -14.0016 -13.5669 PRESSURE: 39408000 -160.184 -338.447 107.118 -338.447 -217.474 -202.696 107.118 -202.696 6.29524 GPRESSURE: 39408000 -131.606 -294.39 -54.8422 -273.589 -87.8085 -206.07 223.225 -317.633 -107.838 PRESSAVG: 39408000 2.29958 -17.8552 8.15112 -17.8552 -5.57054 -39.5658 8.15112 -39.5658 -16.8728 GPRESSAVG: 39408000 1.64065 -20.417 9.03756 -16.2167 -6.84683 -39.1733 7.86246 -36.8397 -17.9137 TIMING: 39408000 CPU: 6961.37, 0.00976829/step Wall: 6961.37, 0.00976829/step, 28.7405 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39408000 1906.6402 10456.8404 6856.3144 90.0608 -81274.6150 512.0369 0.0000 0.0000 24280.6342 -37172.0881 308.5615 -61452.7223 -36993.5605 309.9580 -123.7875 -109.0843 350478.7268 -6.7146 -7.7066 PRESSURE: 39408500 -246.285 -70.067 99.094 -70.067 473.203 124.404 99.094 124.404 -449.948 GPRESSURE: 39408500 -160.518 -68.6267 30.8306 -91.0784 328.734 216.084 -3.82262 129.818 -345.444 PRESSAVG: 39408500 21.1615 -59.6289 -8.08225 -59.6289 16.0415 -28.3644 -8.08225 -28.3644 -34.3692 GPRESSAVG: 39408500 20.0382 -58.594 -6.37629 -59.9747 17.028 -28.5606 -10.9024 -27.067 -32.6721 TIMING: 39408500 CPU: 6966.27, 0.0098036/step Wall: 6966.27, 0.0098036/step, 28.843 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39408500 1909.4858 10327.1500 6858.7645 89.0121 -81294.6723 470.5791 0.0000 0.0000 24484.6342 -37155.0465 311.1539 -61639.6807 -36968.3782 310.0403 -74.3434 -59.0761 350664.5776 0.9446 1.4647 LDB: ============= START OF LOAD BALANCING ============== 6972.39 LDB: ============== END OF LOAD BALANCING =============== 6972.39 LDB: =============== DONE WITH MIGRATION ================ 6972.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6972.78 LDB: Largest compute 2522 load 0.040664 is 12.3% of average load 0.330560 LDB: Average compute 0.012494 is 3.8% of average load 0.330560 LDB: TIME 6972.78 LOAD: AVG 0.33056 MAX 0.355443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6972.78 LOAD: AVG 0.33056 MAX 0.355443 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6972.78 LOAD: AVG 0.33056 MAX 0.350223 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6972.79 LDB: =============== DONE WITH MIGRATION ================ 6972.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39409000 187.103 -212.727 -259.374 -212.727 -4.60549 262.209 -259.374 262.209 -160.873 GPRESSURE: 39409000 256.273 -183.508 -329.779 -366.449 78.6228 390.373 -196.746 68.8452 -231.296 PRESSAVG: 39409000 -77.506 -38.9038 20.5921 -38.9038 48.9383 -1.52434 20.5921 -1.52434 -4.68565 GPRESSAVG: 39409000 -76.4357 -40.2309 20.3166 -41.8825 46.8389 -1.07308 20.8546 -2.26194 -6.30106 TIMING: 39409000 CPU: 6971.19, 0.0098369/step Wall: 6971.19, 0.0098369/step, 28.9396 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39409000 1896.5453 10380.8925 6813.9686 101.1975 -81188.0651 516.7113 0.0000 0.0000 24314.3387 -37164.4111 308.9898 -61478.7498 -36988.0001 309.3198 7.2079 34.5333 349999.7562 -11.0845 -11.9660 PRESSURE: 39409500 -127.386 246.13 -62.2762 246.13 -222.474 57.8738 -62.2762 57.8738 -116.948 GPRESSURE: 39409500 -108.742 99.4701 -9.65919 126.73 -188.759 -36.4356 -100.54 175.198 -89.0929 PRESSAVG: 39409500 -13.1681 -34.6584 36.6722 -34.6584 62.1209 -14.8166 36.6722 -14.8166 25.0916 GPRESSAVG: 39409500 -13.3145 -35.2346 36.8072 -34.9528 63.2705 -15.2863 36.4731 -12.5927 24.7689 TIMING: 39409500 CPU: 6976.09, 0.00980378/step Wall: 6976.09, 0.00980378/step, 28.8408 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39409500 1944.5343 10469.9326 6931.7844 79.8894 -81410.3776 539.2078 0.0000 0.0000 24330.3864 -37114.6426 309.1937 -61445.0291 -36945.4628 310.2165 -155.6025 -128.8645 350456.8046 24.6814 24.9083 WRITING COORDINATES TO DCD FILE AT STEP 39410000 WRITING COORDINATES TO RESTART FILE AT STEP 39410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39410000 203.89 200.253 -234.693 200.253 -452.864 -60.6081 -234.693 -60.6081 -794.521 GPRESSURE: 39410000 257.373 282.127 -285.255 225.604 -509.043 63.2708 -58.7403 -197.718 -800.282 PRESSAVG: 39410000 -41.672 24.6115 18.9468 24.6115 32.5851 -2.03113 18.9468 -2.03113 11.1423 GPRESSAVG: 39410000 -41.6191 25.0804 19.0494 25.0758 32.9252 -1.34819 16.953 -2.90317 8.54901 TIMING: 39410000 CPU: 6981.06, 0.00994439/step Wall: 6981.06, 0.00994439/step, 29.2531 hours remaining, 3836.250000 MB of memory 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 1918.9741 10396.7598 6905.2209 79.5575 -81164.1461 562.0113 0.0000 0.0000 24298.2669 -37003.3557 308.7855 -61301.6226 -36824.3747 309.7795 -347.8316 -350.6508 351823.1309 0.6851 -0.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39410000 WRITING VELOCITIES TO RESTART FILE AT STEP 39410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39410500 512.438 96.3905 244.805 96.3905 -201.89 193.605 244.805 193.605 -409.215 GPRESSURE: 39410500 479.868 149.746 306.874 126.037 -104.86 83.9497 197.052 252.626 -381.043 PRESSAVG: 39410500 -5.74272 19.8802 8.07505 19.8802 22.6177 16.201 8.07505 16.201 20.4765 GPRESSAVG: 39410500 -6.6631 19.7658 9.00929 19.8724 21.4506 15.9295 6.60286 15.0376 19.7862 TIMING: 39410500 CPU: 6985.95, 0.00976275/step Wall: 6985.95, 0.00976275/step, 28.7174 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39410500 1901.6563 10451.8200 6906.9524 81.8732 -81358.2420 426.8639 0.0000 0.0000 24403.6810 -37185.3951 310.1252 -61589.0761 -37006.7705 310.1742 -32.8890 -2.0116 348840.3553 12.4505 11.5245 LDB: ============= START OF LOAD BALANCING ============== 6988.14 LDB: ============== END OF LOAD BALANCING =============== 6988.14 LDB: =============== DONE WITH MIGRATION ================ 6988.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6988.53 LDB: Largest compute 78 load 0.040867 is 12.4% of average load 0.329713 LDB: Average compute 0.012475 is 3.8% of average load 0.329713 LDB: TIME 6988.53 LOAD: AVG 0.329713 MAX 0.358127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 6988.54 LOAD: AVG 0.329713 MAX 0.358127 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 6988.54 LOAD: AVG 0.329713 MAX 0.349319 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 6988.54 LDB: =============== DONE WITH MIGRATION ================ 6988.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 39411000 -12.0345 -29.8105 -162.117 -29.8105 190.303 461.064 -162.117 461.064 163.362 GPRESSURE: 39411000 125.979 -31.0231 -20.1659 -34.4246 124.493 458.565 -267.07 322.931 193.681 PRESSAVG: 39411000 -33.7142 65.6922 11.1158 65.6922 36.4765 25.5099 11.1158 25.5099 -14.7901 GPRESSAVG: 39411000 -34.8861 64.6286 10.3163 63.4442 35.4632 24.7332 10.7704 24.4436 -14.6152 TIMING: 39411000 CPU: 6990.85, 0.0098033/step Wall: 6990.85, 0.0098033/step, 28.8353 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39411000 1873.2565 10459.7802 6973.1389 92.6386 -81550.3448 532.5940 0.0000 0.0000 24396.0727 -37222.8639 310.0285 -61618.9367 -37033.1561 308.9923 113.8766 148.0510 350026.7224 -4.0093 -4.6794 PRESSURE: 39411500 -98.4458 -17.8533 -66.0115 -17.8533 -457.682 125.038 -66.0115 125.038 -534.802 GPRESSURE: 39411500 -176.504 -167.795 -34.3708 123.767 -423.086 -88.4954 -10.898 52.894 -410.868 PRESSAVG: 39411500 44.7106 -2.19291 32.4724 -2.19291 -7.23304 12.7025 32.4724 12.7025 4.29634 GPRESSAVG: 39411500 43.3309 -5.38311 32.2315 -3.72052 -5.80872 11.9548 33.4594 15.6988 5.38263 TIMING: 39411500 CPU: 6995.75, 0.00981127/step Wall: 6995.75, 0.00981127/step, 28.8574 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39411500 1941.8495 10532.9078 6929.2043 88.7427 -81685.6631 727.6924 0.0000 0.0000 24341.4152 -37123.8511 309.3339 -61465.2663 -36945.0148 309.5183 -363.6435 -336.8192 349944.1387 13.9246 14.3016 PRESSURE: 39412000 197.573 160.801 86.2583 160.801 -77.8502 -117.585 86.2583 -117.585 234.665 GPRESSURE: 39412000 232.974 139.153 55.8113 202.114 63.1072 -307.472 9.9698 10.9541 200.889 PRESSAVG: 39412000 8.55625 -50.0607 -3.04855 -50.0607 -13.79 -17.9916 -3.04855 -17.9916 -17.1927 GPRESSAVG: 39412000 9.60799 -50.1997 -3.015 -52.0194 -15.2778 -18.0218 -3.79407 -18.4251 -16.7095 TIMING: 39412000 CPU: 7000.66, 0.0098074/step Wall: 7000.66, 0.00980741/step, 28.8447 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39412000 1879.9037 10370.9026 6884.0552 95.0202 -81513.5846 646.5731 0.0000 0.0000 24271.9359 -37365.1937 308.4509 -61637.1297 -37191.1182 309.0086 118.1292 165.6566 349091.6124 -7.4755 -7.4598 LDB: ============= START OF LOAD BALANCING ============== 7003.84 LDB: ============== END OF LOAD BALANCING =============== 7003.84 LDB: =============== DONE WITH MIGRATION ================ 7003.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7004.24 LDB: Largest compute 2527 load 0.043827 is 13.2% of average load 0.331028 LDB: Average compute 0.012472 is 3.8% of average load 0.331028 LDB: TIME 7004.24 LOAD: AVG 0.331028 MAX 0.359754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 7004.24 LOAD: AVG 0.331028 MAX 0.359754 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 7004.24 LOAD: AVG 0.331028 MAX 0.349889 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 7004.25 LDB: =============== DONE WITH MIGRATION ================ 7004.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 39412500 -195.464 -61.9978 108.293 -61.9978 62.7126 -12.0995 108.293 -12.0995 -848.242 GPRESSURE: 39412500 -303.651 -19.9583 88.6579 31.0041 60.1678 50.7784 90.5138 -19.0653 -714.626 PRESSAVG: 39412500 39.3017 -24.4683 3.78846 -24.4683 -15.1108 -22.0314 3.78846 -22.0314 -0.560812 GPRESSAVG: 39412500 39.3794 -22.5643 2.57073 -24.9532 -15.3563 -20.4588 1.65006 -20.2841 -2.36767 TIMING: 39412500 CPU: 7005.58, 0.00985388/step Wall: 7005.58, 0.00985388/step, 28.98 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39412500 1906.5730 10547.5373 6935.7807 85.1888 -81448.2297 461.2872 0.0000 0.0000 24420.2490 -37091.6136 310.3357 -61511.8627 -36904.8778 308.4696 -326.9979 -319.3699 348940.5221 7.8767 7.2185 PRESSURE: 39413000 -201.705 90.1462 -130.61 90.1462 -599.493 7.08728 -130.61 7.08728 164.333 GPRESSURE: 39413000 -180.374 7.49457 -126.323 178.02 -405.501 -67.8376 -18.2415 -148.797 23.1583 PRESSAVG: 39413000 33.0457 54.5058 28.942 54.5058 -4.07656 24.9701 28.942 24.9701 -0.288264 GPRESSAVG: 39413000 35.1051 52.61 29.1803 54.9019 -3.11586 25.0793 29.1675 24.5998 -0.238028 TIMING: 39413000 CPU: 7010.47, 0.00977691/step Wall: 7010.47, 0.00977691/step, 28.7523 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39413000 1918.3972 10557.1199 6880.5116 84.0078 -81698.5554 623.5177 0.0000 0.0000 24477.7204 -37157.2808 311.0661 -61635.0012 -36977.0368 310.0365 -212.2882 -187.5723 348653.6261 9.5603 10.5837 PRESSURE: 39413500 188.227 -220.362 109.445 -220.362 99.6494 107.171 109.445 107.171 -315.142 GPRESSURE: 39413500 200.781 -244.851 43.8917 -214.59 190.709 155.059 -29.6969 173.646 -356.571 PRESSAVG: 39413500 -23.8674 -20.9099 -50.1508 -20.9099 14.9609 -38.7627 -50.1508 -38.7627 -17.9949 GPRESSAVG: 39413500 -24.6231 -19.7848 -51.0211 -20.7236 16.7159 -38.3478 -48.3146 -38.9577 -18.3125 TIMING: 39413500 CPU: 7015.37, 0.0098038/step Wall: 7015.37, 0.0098038/step, 28.83 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39413500 1955.3615 10424.3331 6874.3137 88.5479 -81518.5729 628.8821 0.0000 0.0000 24517.0528 -37030.0818 311.5659 -61547.1346 -36856.0799 311.0006 -9.0885 11.6397 349635.8340 -8.9671 -8.7399 LDB: ============= START OF LOAD BALANCING ============== 7019.5 LDB: ============== END OF LOAD BALANCING =============== 7019.5 LDB: =============== DONE WITH MIGRATION ================ 7019.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7019.9 LDB: Largest compute 2466 load 0.044954 is 13.6% of average load 0.331270 LDB: Average compute 0.012514 is 3.8% of average load 0.331270 LDB: TIME 7019.9 LOAD: AVG 0.33127 MAX 0.359344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3836.25 MB LDB: TIME 7019.9 LOAD: AVG 0.33127 MAX 0.359344 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: TIME 7019.9 LOAD: AVG 0.33127 MAX 0.350594 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3836.25 MB LDB: ============== END OF LOAD BALANCING =============== 7019.91 LDB: =============== DONE WITH MIGRATION ================ 7019.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 39414000 518.423 -226.278 244.788 -226.278 242.163 -173.036 244.788 -173.036 34.205 GPRESSURE: 39414000 443.901 -75.7928 219.01 -79.4729 444.349 -82.0055 141.36 -237.882 19.9122 PRESSAVG: 39414000 -10.1983 -21.3607 -68.0821 -21.3607 56.5775 -26.0544 -68.0821 -26.0544 11.349 GPRESSAVG: 39414000 -10.9832 -19.7724 -67.8957 -21.5957 55.7743 -25.4039 -68.6614 -26.7333 8.97862 TIMING: 39414000 CPU: 7020.25, 0.0097507/step Wall: 7020.25, 0.0097507/step, 28.6725 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39414000 1928.8858 10577.1749 6867.3876 81.9800 -81486.1356 662.6345 0.0000 0.0000 24542.5635 -36825.5093 311.8901 -61368.0728 -36647.6385 311.6045 264.9305 302.7207 349524.4272 19.2427 17.9232 PRESSURE: 39414500 308.201 68.4894 159.856 68.4894 114.731 -130.268 159.856 -130.268 -102.76 GPRESSURE: 39414500 373.723 74.2205 23.3295 18.1009 11.3886 -24.7162 399.226 89.403 54.7313 PRESSAVG: 39414500 11.2117 -3.44266 -6.30368 -3.44266 63.7 15.0948 -6.30368 15.0948 -12.9386 GPRESSAVG: 39414500 10.9289 -3.90302 -7.27662 -1.21072 67.0741 12.9713 -4.65994 16.5046 -12.0996 TIMING: 39414500 CPU: 7025.12, 0.00974797/step Wall: 7025.12, 0.00974797/step, 28.6631 hours remaining, 3836.250000 MB of memory in use. ENERGY: 39414500 1897.5747 10530.5696 6907.3329 90.5105 -81095.7938 451.5567 0.0000 0.0000 24386.7321 -36831.5174 309.9098 -61218.2494 -36669.6210 311.8657 106.7238 146.6142 350240.4865 20.6577 21.9678 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 -404.798 205.244 136.498 205.244 -97.1508 225.639 136.498 225.639 -279.383 GPRESSURE: 39415000 -462.347 141.508 214.088 188.469 -69.774 189.973 35.7327 186.25 -248.559 PRESSAVG: 39415000 47.0974 12.4408 24.1978 12.4408 13.1771 -14.7194 24.1978 -14.7194 4.85234 GPRESSAVG: 39415000 46.6109 11.9654 25.9341 12.9262 12.5132 -14.6574 23.8528 -14.2883 4.28798 TIMING: 39415000 CPU: 7030.04, 0.00982774/step Wall: 7030.04, 0.00982774/step, 28.8963 hours remaining, 3842.250000 MB of memory 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 1940.7495 10408.5738 6861.4170 93.9797 -81559.1838 753.2070 0.0000 0.0000 24498.3550 -37002.9019 311.3283 -61501.2569 -36831.0395 311.3053 -260.4442 -260.2268 350800.8410 21.7089 21.1373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39415000 LDB: ============= START OF LOAD BALANCING ============== 7035.17 LDB: ============== END OF LOAD BALANCING =============== 7035.17 LDB: =============== DONE WITH MIGRATION ================ 7035.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7035.56 LDB: Largest compute 2527 load 0.045066 is 13.6% of average load 0.330792 LDB: Average compute 0.012511 is 3.8% of average load 0.330792 LDB: TIME 7035.57 LOAD: AVG 0.330792 MAX 0.368796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7035.57 LOAD: AVG 0.330792 MAX 0.368796 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7035.57 LOAD: AVG 0.330792 MAX 0.349822 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7035.57 LDB: =============== DONE WITH MIGRATION ================ 7035.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39415500 -274.101 -58.42 4.70909 -58.42 -94.9064 -278.201 4.70909 -278.201 -256.74 GPRESSURE: 39415500 -337.72 -233.911 70.3989 -44.0308 -89.6129 -361.94 38.0573 -123.552 -191.109 PRESSAVG: 39415500 -30.1861 -14.5127 -17.0389 -14.5127 66.7068 10.5884 -17.0389 10.5884 3.49295 GPRESSAVG: 39415500 -29.7645 -13.6873 -18.3063 -14.9242 65.5227 8.84641 -14.7921 9.21849 4.68362 TIMING: 39415500 CPU: 7034.96, 0.00984989/step Wall: 7034.96, 0.00984989/step, 28.9601 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39415500 1921.2272 10477.8839 6868.5994 106.3712 -81330.8469 425.6569 0.0000 0.0000 24592.3310 -36938.7773 312.5225 -61531.1083 -36762.4323 311.3031 -208.5826 -206.1472 349951.8386 13.3379 13.4806 PRESSURE: 39416000 -26.8696 93.2344 188.037 93.2344 -226.701 -39.359 188.037 -39.359 214.007 GPRESSURE: 39416000 -92.8421 -24.2014 198.79 104.717 -98.3079 -177.975 266.406 -36.4509 205.111 PRESSAVG: 39416000 -38.3304 -32.5982 46.7396 -32.5982 86.8245 -11.3289 46.7396 -11.3289 -8.42882 GPRESSAVG: 39416000 -37.9067 -34.5126 47.319 -32.4274 86.3272 -12.8114 46.6321 -11.2537 -8.4853 TIMING: 39416000 CPU: 7039.86, 0.00980162/step Wall: 7039.86, 0.00980162/step, 28.8168 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39416000 1989.1233 10530.3016 6879.1821 92.5402 -81563.1667 616.4426 0.0000 0.0000 24399.1770 -37056.3999 310.0679 -61455.5769 -36877.3351 310.6835 -13.1880 4.6536 348876.7067 13.3551 13.3117 PRESSURE: 39416500 15.5274 28.947 70.3993 28.947 -116.226 19.2087 70.3993 19.2087 400.622 GPRESSURE: 39416500 100.337 185.896 70.0033 39.7577 -139.693 -40.4957 26.2082 153.365 369.421 PRESSAVG: 39416500 -86.5656 -6.9686 8.38271 -6.9686 49.0705 19.4801 8.38271 19.4801 -0.272389 GPRESSAVG: 39416500 -85.0481 -6.79244 8.26292 -7.8958 49.3929 18.8962 8.17424 18.9645 -0.621982 TIMING: 39416500 CPU: 7044.8, 0.00986629/step Wall: 7044.8, 0.00986629/step, 29.0055 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39416500 1910.2555 10405.3133 6866.6737 86.9303 -81240.5985 491.9361 0.0000 0.0000 24367.9682 -37111.5214 309.6713 -61479.4897 -36938.7101 310.0492 99.9745 110.0215 350617.8289 -12.5892 -12.0924 LDB: ============= START OF LOAD BALANCING ============== 7050.91 LDB: ============== END OF LOAD BALANCING =============== 7050.91 LDB: =============== DONE WITH MIGRATION ================ 7050.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7051.3 LDB: Largest compute 2527 load 0.041916 is 12.7% of average load 0.329433 LDB: Average compute 0.012478 is 3.8% of average load 0.329433 LDB: TIME 7051.3 LOAD: AVG 0.329433 MAX 0.358607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7051.3 LOAD: AVG 0.329433 MAX 0.358607 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7051.3 LOAD: AVG 0.329433 MAX 0.349022 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7051.3 LDB: =============== DONE WITH MIGRATION ================ 7051.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 39417000 -571.84 -415.85 -69.7969 -415.85 -204.179 -395.761 -69.7969 -395.761 79.5439 GPRESSURE: 39417000 -542.808 -441.865 85.3289 -96.7765 -223.313 -359.756 3.41369 -292.337 130.204 PRESSAVG: 39417000 -90.9367 -33.7803 0.965224 -33.7803 62.8035 -26.2778 0.965224 -26.2778 32.7292 GPRESSAVG: 39417000 -91.0756 -33.4552 0.40794 -34.8704 62.4859 -27.2012 3.63133 -26.3991 31.9896 TIMING: 39417000 CPU: 7049.7, 0.00981144/step Wall: 7049.7, 0.00981144/step, 28.8429 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39417000 1872.0692 10478.7811 6857.6589 87.4022 -81740.6985 600.5281 0.0000 0.0000 24319.1499 -37525.1093 309.0509 -61844.2592 -37354.5065 309.6277 -232.1583 -211.9725 349552.4249 1.5320 1.1333 PRESSURE: 39417500 209.949 -156.262 1.76361 -156.262 -128.242 -556.825 1.76361 -556.825 -0.299962 GPRESSURE: 39417500 306.673 -120.989 31.2066 -17.9511 -85.9075 -476.698 -121.285 -441.197 -73.8473 PRESSAVG: 39417500 -53.5687 -14.0289 -34.7526 -14.0289 61.8817 -25.3132 -34.7526 -25.3132 14.4948 GPRESSAVG: 39417500 -52.2859 -12.2058 -34.5056 -12.8594 62.2637 -24.9156 -37.0699 -24.5831 14.8227 TIMING: 39417500 CPU: 7054.61, 0.00981257/step Wall: 7054.61, 0.00981257/step, 28.8449 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39417500 1882.8094 10605.2318 6863.5350 95.2154 -81450.4726 595.7413 0.0000 0.0000 24340.0669 -37067.8728 309.3167 -61407.9397 -36901.7746 308.9030 27.1358 48.9727 349413.6224 7.6026 8.2668 PRESSURE: 39418000 608.405 -31.0485 -376.461 -31.0485 -192.062 -74.0358 -376.461 -74.0358 309.102 GPRESSURE: 39418000 388.63 -225.467 -369.495 -138.084 -0.828226 -16.5208 -200.885 -107.092 417.93 PRESSAVG: 39418000 10.335 -20.8622 8.37413 -20.8622 28.9854 -7.36383 8.37413 -7.36383 -11.6551 GPRESSAVG: 39418000 9.95177 -21.6392 8.39816 -22.1495 29.9145 -7.07884 10.4373 -8.7063 -11.2474 TIMING: 39418000 CPU: 7059.52, 0.00983156/step Wall: 7059.52, 0.00983156/step, 28.8993 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39418000 1962.7753 10438.8677 6865.5657 92.6283 -81617.4225 816.1496 0.0000 0.0000 24487.7968 -36953.6391 311.1941 -61441.4358 -36774.8175 310.8215 241.8152 268.5774 348376.9261 9.2218 9.5396 PRESSURE: 39418500 48.6595 -75.9405 68.7958 -75.9405 -108.714 -45.0795 68.7958 -45.0795 -193.157 GPRESSURE: 39418500 125.988 55.5651 122.352 9.19375 -185.166 -31.9776 106.853 120.754 -149.765 PRESSAVG: 39418500 -47.8702 -26.604 -14.0443 -26.604 -2.68482 -47.1847 -14.0443 -47.1847 3.12606 GPRESSAVG: 39418500 -48.867 -26.0207 -14.7835 -26.4801 -1.18061 -46.7764 -14.2557 -48.0064 5.46224 TIMING: 39418500 CPU: 7064.42, 0.00978934/step Wall: 7064.42, 0.00978934/step, 28.7739 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39418500 1836.4085 10504.6703 6864.4269 90.1278 -81240.4849 583.3514 0.0000 0.0000 24318.0122 -37043.4878 309.0365 -61361.5000 -36864.6636 310.6187 -84.4035 -69.6477 350042.1833 -15.8096 -14.8618 LDB: ============= START OF LOAD BALANCING ============== 7066.61 LDB: ============== END OF LOAD BALANCING =============== 7066.61 LDB: =============== DONE WITH MIGRATION ================ 7066.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7067 LDB: Largest compute 2527 load 0.042774 is 13.0% of average load 0.329230 LDB: Average compute 0.012433 is 3.8% of average load 0.329230 LDB: TIME 7067 LOAD: AVG 0.32923 MAX 0.356075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7067 LOAD: AVG 0.32923 MAX 0.356075 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7067 LOAD: AVG 0.32923 MAX 0.348762 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7067 LDB: =============== DONE WITH MIGRATION ================ 7067.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39419000 -69.7684 -313.871 27.1679 -313.871 344.725 27.2816 27.1679 27.2816 338.38 GPRESSURE: 39419000 107.227 -143.96 35.5813 -315.363 154.201 20.0594 -13.7576 -41.0754 343.78 PRESSAVG: 39419000 -47.6847 -35.7298 -44.3391 -35.7298 47.2488 11.0301 -44.3391 11.0301 40.1528 GPRESSAVG: 39419000 -47.4761 -33.9109 -43.7111 -34.3024 46.8165 11.8906 -43.8166 12.4536 40.6069 TIMING: 39419000 CPU: 7069.34, 0.00983375/step Wall: 7069.34, 0.00983375/step, 28.903 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39419000 1879.1839 10361.3209 6891.6061 96.6245 -81550.5067 660.8706 0.0000 0.0000 24404.0537 -37256.8470 310.1299 -61660.9006 -37082.5581 309.3964 204.4454 201.7362 350687.5993 13.2390 13.3158 PRESSURE: 39419500 -298.328 127.848 12.2061 127.848 -16.9017 -95.0155 12.2061 -95.0155 -283.844 GPRESSURE: 39419500 -213.812 60.4955 -59.0023 161.512 -165.575 -66.0515 2.96957 -142.33 -154.594 PRESSAVG: 39419500 21.423 -30.888 17.7055 -30.888 -38.5235 11.4027 17.7055 11.4027 4.80514 GPRESSAVG: 39419500 20.5019 -32.2519 18.7098 -33.2769 -38.1768 10.8939 17.5984 10.0053 5.96393 TIMING: 39419500 CPU: 7074.25, 0.00983761/step Wall: 7074.25, 0.00983761/step, 28.913 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39419500 1951.6502 10450.2225 6842.3408 92.4626 -81512.1680 562.9617 0.0000 0.0000 24330.3299 -37282.2004 309.1930 -61612.5303 -37102.4442 308.4710 -199.6909 -177.9934 349422.1205 -4.0985 -3.9037 PRESSURE: 39420000 175.276 -174.439 -188.62 -174.439 152.532 30.1896 -188.62 30.1896 250.051 GPRESSURE: 39420000 143.032 -19.1854 -332.077 -163.692 212.153 -48.6523 -243.112 -203.89 268.987 PRESSAVG: 39420000 -43.7357 -15.6835 -4.39647 -15.6835 92.4096 25.7036 -4.39647 25.7036 26.938 GPRESSAVG: 39420000 -44.0276 -14.7433 -2.02175 -16.9586 91.6078 25.3199 -4.86855 24.7796 26.1625 TIMING: 39420000 CPU: 7079.17, 0.00983172/step Wall: 7079.17, 0.00983172/step, 28.8943 hours remaining, 3842.250000 MB of memory 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 1893.6625 10642.0342 6825.7894 93.1581 -81937.5521 718.0980 0.0000 0.0000 24425.9843 -37338.8255 310.4086 -61764.8098 -37169.0156 309.4216 192.6196 208.0574 347998.6145 25.2040 24.5809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39420000 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 LDB: ============= START OF LOAD BALANCING ============== 7082.35 LDB: ============== END OF LOAD BALANCING =============== 7082.35 LDB: =============== DONE WITH MIGRATION ================ 7082.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7082.75 LDB: Largest compute 2466 load 0.043219 is 13.0% of average load 0.331891 LDB: Average compute 0.012479 is 3.8% of average load 0.331891 LDB: TIME 7082.75 LOAD: AVG 0.331891 MAX 0.35753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7082.76 LOAD: AVG 0.331891 MAX 0.35753 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7082.76 LOAD: AVG 0.331891 MAX 0.350974 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7082.76 LDB: =============== DONE WITH MIGRATION ================ 7082.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39420500 -488.155 49.7913 278.448 49.7913 200.224 -83.8437 278.448 -83.8437 -235.715 GPRESSURE: 39420500 -327.416 -51.9036 199.092 32.4793 156.416 -115.984 290.9 -262.629 -333.522 PRESSAVG: 39420500 -16.8783 -52.3915 -34.7213 -52.3915 -10.7896 71.4335 -34.7213 71.4335 -2.20637 GPRESSAVG: 39420500 -17.6397 -53.1029 -33.4547 -52.4759 -9.11389 71.6139 -34.1884 71.7404 -2.47983 TIMING: 39420500 CPU: 7084.1, 0.00986246/step Wall: 7084.1, 0.00986246/step, 28.9833 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39420500 1901.5675 10765.7324 6888.5427 85.4107 -81730.9866 558.0495 0.0000 0.0000 24638.7729 -36892.9110 313.1127 -61531.6839 -36724.9188 311.0273 -174.5485 -168.1740 350393.3476 -9.9581 -9.7445 PRESSURE: 39421000 -518.718 304.4 -432.179 304.4 395.75 283.313 -432.179 283.313 -350.375 GPRESSURE: 39421000 -618.199 405.778 -302.256 303.296 556.22 337.2 -427.062 139.984 -338.797 PRESSAVG: 39421000 -24.073 -14.6749 -42.6079 -14.6749 3.10268 -15.9581 -42.6079 -15.9581 25.6129 GPRESSAVG: 39421000 -26.1264 -13.5706 -42.9508 -13.9375 3.04188 -14.7238 -42.8768 -16.9173 26.394 TIMING: 39421000 CPU: 7088.99, 0.00977761/step Wall: 7088.99, 0.00977761/step, 28.7326 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39421000 1923.9275 10563.5656 6876.3957 97.2790 -81463.8244 495.7287 0.0000 0.0000 24406.7647 -37100.1633 310.1643 -61506.9280 -36919.8121 310.8880 -157.7810 -133.5917 349725.8909 1.5475 1.1031 PRESSURE: 39421500 -269.539 -280.418 226.19 -280.418 389.774 -70.2203 226.19 -70.2203 446.045 GPRESSURE: 39421500 -85.3887 -221.125 198.687 -160.077 282.711 -158.76 346.306 -69.3294 394.581 PRESSAVG: 39421500 53.3933 -36.8742 -20.0479 -36.8742 -14.3333 5.44738 -20.0479 5.44738 18.511 GPRESSAVG: 39421500 52.3229 -37.4319 -21.8809 -36.7407 -14.7829 4.6036 -19.1266 6.14126 19.0822 TIMING: 39421500 CPU: 7093.89, 0.00980727/step Wall: 7093.89, 0.00980727/step, 28.8184 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39421500 1878.2575 10557.9996 6876.6822 94.5392 -81436.3483 450.6507 0.0000 0.0000 24346.2889 -37231.9302 309.3958 -61578.2191 -37060.0709 309.3649 188.7601 197.3011 348679.5608 19.1903 18.8741 LDB: ============= START OF LOAD BALANCING ============== 7098.05 LDB: ============== END OF LOAD BALANCING =============== 7098.05 LDB: =============== DONE WITH MIGRATION ================ 7098.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7098.45 LDB: Largest compute 78 load 0.044348 is 13.4% of average load 0.330815 LDB: Average compute 0.012529 is 3.8% of average load 0.330815 LDB: TIME 7098.45 LOAD: AVG 0.330815 MAX 0.352818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7098.45 LOAD: AVG 0.330815 MAX 0.352818 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7098.45 LOAD: AVG 0.330815 MAX 0.349076 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7098.45 LDB: =============== DONE WITH MIGRATION ================ 7098.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 39422000 -736.191 -177.656 103.725 -177.656 -367.692 -41.8956 103.725 -41.8956 159.164 GPRESSURE: 39422000 -779.924 -47.6703 80.0336 -126.303 -259.373 17.5647 202.106 32.5606 165.704 PRESSAVG: 39422000 15.2944 -46.6403 56.3991 -46.6403 -7.42664 -5.74997 56.3991 -5.74997 30.5527 GPRESSAVG: 39422000 13.9341 -47.2015 55.8459 -45.8069 -9.23873 -7.98916 56.4184 -5.98656 30.4826 TIMING: 39422000 CPU: 7098.81, 0.00983817/step Wall: 7098.81, 0.00983817/step, 28.9078 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39422000 1935.9932 10501.4559 6886.2069 94.6108 -81346.6355 475.7641 0.0000 0.0000 24478.2143 -36974.3903 311.0723 -61452.6046 -36788.9231 310.0902 -314.9066 -291.1977 350129.5780 12.8068 11.7260 PRESSURE: 39422500 -21.4047 26.6219 27.3863 26.6219 -263.469 156.374 27.3863 156.374 -194.931 GPRESSURE: 39422500 -55.572 28.8174 143.869 123.83 -144.382 367.569 -33.0789 121.622 -217.474 PRESSAVG: 39422500 14.3846 1.90024 82.5846 1.90024 -2.91601 -19.6933 82.5846 -19.6933 15.7606 GPRESSAVG: 39422500 13.7032 0.642282 83.4542 0.612691 -2.95571 -18.8147 83.5425 -20.5544 17.2474 TIMING: 39422500 CPU: 7103.7, 0.00977765/step Wall: 7103.7, 0.00977765/step, 28.7286 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39422500 1982.9068 10461.6727 6882.2540 98.1114 -81185.7181 391.7433 0.0000 0.0000 24457.3634 -36911.6665 310.8074 -61369.0299 -36742.5534 310.1481 -159.9348 -139.1427 349542.8370 9.0764 9.3316 PRESSURE: 39423000 278.127 338.435 -161.09 338.435 -406.382 -218.341 -161.09 -218.341 -290.575 GPRESSURE: 39423000 303.118 134.536 -253.395 283.678 -291.215 -273.365 -8.27815 -283.969 -369.682 PRESSAVG: 39423000 39.5872 -54.5763 26.947 -54.5763 -23.4004 -30.1495 26.947 -30.1495 1.68304 GPRESSAVG: 39423000 41.0639 -56.5039 25.4497 -53.6721 -24.1073 -31.6825 27.4983 -29.9694 1.5506 TIMING: 39423000 CPU: 7108.62, 0.00984532/step Wall: 7108.62, 0.00984532/step, 28.9261 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39423000 1991.1068 10513.4561 6846.8497 88.4385 -81473.3718 569.2925 0.0000 0.0000 24451.6392 -37012.5889 310.7346 -61464.2281 -36829.8800 311.2311 -139.6100 -119.2598 349501.9864 5.9566 6.1691 LDB: ============= START OF LOAD BALANCING ============== 7113.77 LDB: ============== END OF LOAD BALANCING =============== 7113.77 LDB: =============== DONE WITH MIGRATION ================ 7113.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7114.17 LDB: Largest compute 2466 load 0.043639 is 13.1% of average load 0.331931 LDB: Average compute 0.012488 is 3.8% of average load 0.331931 LDB: TIME 7114.17 LOAD: AVG 0.331931 MAX 0.360926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7114.17 LOAD: AVG 0.331931 MAX 0.360926 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7114.17 LOAD: AVG 0.331931 MAX 0.351068 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7114.18 LDB: =============== DONE WITH MIGRATION ================ 7114.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 39423500 -440.446 -317.872 -355.603 -317.872 -618.805 203.416 -355.603 203.416 -276.359 GPRESSURE: 39423500 -436.485 -333.534 -322.801 -207.346 -479.647 24.515 -291.74 85.0974 -308.108 PRESSAVG: 39423500 -46.3524 -34.147 21.8776 -34.147 40.0153 -17.3713 21.8776 -17.3713 34.0538 GPRESSAVG: 39423500 -44.5058 -33.412 21.5972 -35.9187 39.0777 -15.5221 20.0628 -17.7316 31.2101 TIMING: 39423500 CPU: 7113.55, 0.00985124/step Wall: 7113.55, 0.00985124/step, 28.9421 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39423500 1929.4314 10637.8631 6914.4892 86.3445 -81411.8006 607.2672 0.0000 0.0000 24508.2488 -36728.1566 311.4540 -61236.4053 -36548.8637 310.4452 -445.2033 -408.0799 351227.1794 9.2389 8.5940 PRESSURE: 39424000 -263.404 6.51476 -102.863 6.51476 -90.7861 440.073 -102.863 440.073 58.2228 GPRESSURE: 39424000 -343.162 -51.0247 -133.667 -38.2998 -46.328 345.376 25.1605 510.435 81.2542 PRESSAVG: 39424000 40.7612 -34.3625 -16.1491 -34.3625 49.785 14.827 -16.1491 14.827 13.3822 GPRESSAVG: 39424000 41.1202 -34.121 -14.2403 -34.6248 51.3267 14.3469 -18.1216 14.9258 13.7322 TIMING: 39424000 CPU: 7118.44, 0.00977924/step Wall: 7118.44, 0.00977924/step, 28.7292 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39424000 1957.7841 10532.7838 6919.0187 95.9952 -81658.8592 723.2266 0.0000 0.0000 24335.5886 -37094.4622 309.2598 -61430.0508 -36928.5565 311.1195 -98.6558 -102.7453 350246.7325 34.6428 35.3930 PRESSURE: 39424500 5.93838 -229.018 228.227 -229.018 -316.132 -149.614 228.227 -149.614 577.908 GPRESSURE: 39424500 -2.39426 -327.561 360.315 -244.317 -278.2 -218.612 -109.953 -226.339 582.801 PRESSAVG: 39424500 -23.8033 -59.592 11.4995 -59.592 -18.7076 -48.7793 11.4995 -48.7793 10.2634 GPRESSAVG: 39424500 -22.8017 -61.9039 12.1065 -59.5288 -18.8826 -48.4869 12.4365 -48.8539 11.8827 TIMING: 39424500 CPU: 7123.32, 0.00975715/step Wall: 7123.32, 0.00975715/step, 28.663 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39424500 1909.5845 10374.0833 6882.2451 89.9914 -81752.6718 913.8434 0.0000 0.0000 24340.5989 -37242.3251 309.3235 -61582.9240 -37054.3013 310.2163 89.2381 100.7357 349608.1524 -10.7492 -9.9339 LDB: ============= START OF LOAD BALANCING ============== 7129.44 LDB: ============== END OF LOAD BALANCING =============== 7129.44 LDB: =============== DONE WITH MIGRATION ================ 7129.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7129.83 LDB: Largest compute 2466 load 0.045306 is 13.7% of average load 0.330659 LDB: Average compute 0.012514 is 3.8% of average load 0.330659 LDB: TIME 7129.83 LOAD: AVG 0.330659 MAX 0.354754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7129.83 LOAD: AVG 0.330659 MAX 0.354754 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7129.83 LOAD: AVG 0.330659 MAX 0.34911 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7129.83 LDB: =============== DONE WITH MIGRATION ================ 7129.84 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 386.4 205.447 58.4635 205.447 57.013 -203.773 58.4635 -203.773 267.495 GPRESSURE: 39425000 292.868 241.548 39.1715 214.22 179.597 -347.902 -15.2233 -202.925 305.775 PRESSAVG: 39425000 41.1962 -55.3898 -6.48484 -55.3898 -2.18077 -31.5064 -6.48484 -31.5064 -1.12807 GPRESSAVG: 39425000 40.8382 -54.1815 -7.70395 -55.3008 -2.7121 -31.0231 -5.40382 -31.6185 0.750333 TIMING: 39425000 CPU: 7128.25, 0.00986713/step Wall: 7128.25, 0.00986713/step, 28.9847 hours remaining, 3842.250000 MB of memory 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 1931.2807 10453.8950 6794.7658 92.0852 -81612.5301 677.5424 0.0000 0.0000 24290.1799 -37372.7811 308.6828 -61662.9610 -37203.3621 309.4409 236.9696 259.4130 349551.1220 12.6291 12.9588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39425000 PRESSURE: 39425500 -141.491 67.4127 -173.585 67.4127 -580.541 71.9816 -173.585 71.9816 -113.27 GPRESSURE: 39425500 -132.837 311.004 -161.946 -37.6952 -473.375 24.6077 -18.9914 142.215 -224.029 PRESSAVG: 39425500 81.191 44.8498 19.7982 44.8498 -53.7517 14.8508 19.7982 14.8508 -0.3991 GPRESSAVG: 39425500 81.2924 43.4869 19.4691 46.6582 -54.2309 14.7902 22.8738 12.8637 -1.71471 TIMING: 39425500 CPU: 7133.13, 0.00976583/step Wall: 7133.13, 0.00976583/step, 28.6858 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39425500 1931.7030 10424.4068 6822.2462 89.1192 -81503.1979 529.8252 0.0000 0.0000 24390.0652 -37315.8324 309.9521 -61705.8976 -37132.4145 309.2523 -278.4340 -276.7472 350125.3935 9.0134 8.4489 PRESSURE: 39426000 71.9494 197.327 -24.0037 197.327 28.8068 -253.905 -24.0037 -253.905 -59.6351 GPRESSURE: 39426000 73.5171 211.492 -75.1503 128.978 5.81906 -312.395 6.02907 -200.068 37.0921 PRESSAVG: 39426000 20.8584 -33.6767 -35.782 -33.6767 -86.0738 21.0715 -35.782 21.0715 11.926 GPRESSAVG: 39426000 20.4132 -33.6426 -35.4152 -34.2064 -85.7825 23.0462 -37.7794 22.8583 12.8917 TIMING: 39426000 CPU: 7138, 0.00972828/step Wall: 7138, 0.00972828/step, 28.5741 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39426000 1871.7509 10460.5669 6873.8279 89.1774 -81685.2641 887.6590 0.0000 0.0000 24469.1926 -37033.0895 310.9577 -61502.2820 -36861.9604 309.3412 13.7070 38.8094 349963.7089 -17.7631 -17.4925 PRESSURE: 39426500 -69.7077 -296.101 84.1813 -296.101 -11.1841 63.6559 84.1813 63.6559 -19.4378 GPRESSURE: 39426500 -46.6911 -253.692 34 -237.434 -53.8685 -17.56 214.405 30.4141 40.4326 PRESSAVG: 39426500 92.7885 -35.567 -6.75774 -35.567 -67.5367 -23.5842 -6.75774 -23.5842 2.89132 GPRESSAVG: 39426500 93.299 -35.5727 -7.58849 -34.2966 -68.5224 -23.6891 -5.06303 -23.042 3.74188 TIMING: 39426500 CPU: 7142.9, 0.00980449/step Wall: 7142.9, 0.00980449/step, 28.7966 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39426500 1833.3133 10441.7989 6837.5538 91.9155 -81473.1200 465.7724 0.0000 0.0000 24327.6030 -37475.1631 309.1583 -61802.7660 -37281.4768 309.8711 -33.4432 -20.0423 348980.5511 9.3810 9.5061 LDB: ============= START OF LOAD BALANCING ============== 7145.09 LDB: ============== END OF LOAD BALANCING =============== 7145.09 LDB: =============== DONE WITH MIGRATION ================ 7145.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7145.48 LDB: Largest compute 100 load 0.042904 is 13.0% of average load 0.330538 LDB: Average compute 0.012514 is 3.8% of average load 0.330538 LDB: TIME 7145.49 LOAD: AVG 0.330538 MAX 0.363992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7145.49 LOAD: AVG 0.330538 MAX 0.363992 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7145.49 LOAD: AVG 0.330538 MAX 0.350044 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7145.49 LDB: =============== DONE WITH MIGRATION ================ 7145.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39427000 -457.114 -273.26 -24.6679 -273.26 -203.605 250.053 -24.6679 250.053 -343.047 GPRESSURE: 39427000 -302.335 -281.935 -59.488 -240.443 -214.478 160.5 -46.4568 167.907 -454.988 PRESSAVG: 39427000 -19.9017 -85.9584 29.8198 -85.9584 -1.62884 20.2064 29.8198 20.2064 15.7453 GPRESSAVG: 39427000 -19.4856 -86.1849 29.3211 -84.5522 -1.81798 19.2822 29.3927 20.013 13.8747 TIMING: 39427000 CPU: 7147.86, 0.00992275/step Wall: 7147.86, 0.00992275/step, 29.1426 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39427000 1935.8354 10530.1005 6817.2849 91.2764 -81372.7003 509.6876 0.0000 0.0000 24297.9791 -37190.5365 308.7819 -61488.5155 -37018.2731 308.7488 -334.5889 -323.9336 352095.0233 -1.9284 -2.4763 PRESSURE: 39427500 89.2573 -228.99 38.5963 -228.99 -169.886 -136.372 38.5963 -136.372 -122.226 GPRESSURE: 39427500 126.089 -96.0919 -19.4815 -309.129 -175.226 -1.52383 120.288 -86.3227 -52.6121 PRESSAVG: 39427500 -36.3051 -65.2091 27.2339 -65.2091 1.36376 -3.78186 27.2339 -3.78186 10.2143 GPRESSAVG: 39427500 -36.0069 -63.9053 26.4584 -65.6959 2.86392 -2.16748 26.2682 -0.726874 10.2073 TIMING: 39427500 CPU: 7152.76, 0.0098006/step Wall: 7152.76, 0.0098006/step, 28.7824 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39427500 1896.7102 10555.0104 6861.4206 104.2302 -81507.7070 710.0315 0.0000 0.0000 24346.3784 -37033.9257 309.3969 -61380.3041 -36852.2972 310.6914 -67.6181 -33.9165 349741.9279 -8.2424 -7.6452 PRESSURE: 39428000 159.528 130.812 -91.6515 130.812 -243.4 -364.002 -91.6515 -364.002 323.432 GPRESSURE: 39428000 174.619 321.048 -218.957 165.243 -120.39 -267.482 -0.711711 -267.552 235.784 PRESSAVG: 39428000 25.9941 -21.5215 50.2871 -21.5215 -0.825048 -55.1017 50.2871 -55.1017 -5.2345 GPRESSAVG: 39428000 25.2676 -22.8965 51.1404 -19.1644 -0.455178 -57.5768 49.6415 -54.9377 -4.14634 TIMING: 39428000 CPU: 7157.66, 0.00980197/step Wall: 7157.66, 0.00980197/step, 28.7851 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39428000 1915.7161 10563.0743 6764.2561 85.5062 -81659.2057 660.2919 0.0000 0.0000 24471.8064 -37198.5547 310.9909 -61670.3611 -37018.8451 310.1321 79.8534 96.6711 350016.9277 6.6449 6.8887 LDB: ============= START OF LOAD BALANCING ============== 7160.84 LDB: ============== END OF LOAD BALANCING =============== 7160.84 LDB: =============== DONE WITH MIGRATION ================ 7160.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7161.23 LDB: Largest compute 2466 load 0.043180 is 13.1% of average load 0.328422 LDB: Average compute 0.012445 is 3.8% of average load 0.328422 LDB: TIME 7161.23 LOAD: AVG 0.328422 MAX 0.358129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7161.23 LOAD: AVG 0.328422 MAX 0.358129 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7161.23 LOAD: AVG 0.328422 MAX 0.347873 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7161.24 LDB: =============== DONE WITH MIGRATION ================ 7161.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 39428500 -200.07 -265.325 227.551 -265.325 -91.5515 -9.24489 227.551 -9.24489 -101.238 GPRESSURE: 39428500 -101.701 -244.72 256.763 -242.782 -119.451 -114.579 130.781 43.002 -106.005 PRESSAVG: 39428500 -1.7442 -18.9611 -23.6349 -18.9611 24.6938 -76.5796 -23.6349 -76.5796 6.93526 GPRESSAVG: 39428500 -0.751809 -19.6362 -25.6716 -19.5907 24.2002 -76.2306 -21.3897 -77.5315 8.06311 TIMING: 39428500 CPU: 7162.56, 0.00979008/step Wall: 7162.56, 0.00979008/step, 28.7488 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39428500 1928.7412 10450.0412 6863.4054 108.9098 -81861.6646 932.8848 0.0000 0.0000 24433.6918 -37143.9903 310.5065 -61577.6821 -36965.3303 309.9294 -130.9532 -109.0521 350974.0827 9.9616 10.5038 PRESSURE: 39429000 -121.921 170.001 -54.9446 170.001 292.286 -179.361 -54.9446 -179.361 768.091 GPRESSURE: 39429000 107.001 116.1 -117.375 86.8951 198.844 -341.582 -53.8783 -287.957 700.739 PRESSAVG: 39429000 37.9516 -69.2607 69.4562 -69.2607 -56.3636 -34.6986 69.4562 -34.6986 -13.2445 GPRESSAVG: 39429000 37.455 -68.0443 71.7853 -70.8896 -55.7697 -32.6322 69.3542 -34.054 -14.0821 TIMING: 39429000 CPU: 7167.41, 0.00971192/step Wall: 7167.41, 0.00971192/step, 28.518 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39429000 1880.8909 10394.7486 6884.5177 93.0129 -81471.5197 750.8635 0.0000 0.0000 24409.1187 -37058.3674 310.1943 -61467.4861 -36873.0622 310.3400 312.8184 335.5281 348564.6985 -10.5522 -10.7989 PRESSURE: 39429500 209.076 -148.805 -77.0352 -148.805 345.665 357.012 -77.0352 357.012 561.86 GPRESSURE: 39429500 366.834 -186.735 103.304 -166.578 435.503 338.786 -80.0063 202.164 407.02 PRESSAVG: 39429500 55.5936 -56.6475 35.8402 -56.6475 34.183 47.8699 35.8402 47.8699 20.0964 GPRESSAVG: 39429500 55.8305 -55.1106 35.7572 -54.8528 33.6333 47.6542 37.0599 47.3302 20.4479 TIMING: 39429500 CPU: 7172.3, 0.0097791/step Wall: 7172.3, 0.0097791/step, 28.7139 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39429500 1931.8678 10510.8253 6843.1357 79.4571 -81943.1440 807.7950 0.0000 0.0000 24543.0610 -37227.0021 311.8964 -61770.0631 -37039.7375 310.3740 372.2004 403.1190 349461.7297 36.6243 36.6373 LDB: ============= START OF LOAD BALANCING ============== 7176.46 LDB: ============== END OF LOAD BALANCING =============== 7176.46 LDB: =============== DONE WITH MIGRATION ================ 7176.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7176.85 LDB: Largest compute 2527 load 0.043378 is 13.1% of average load 0.330660 LDB: Average compute 0.012464 is 3.8% of average load 0.330660 LDB: TIME 7176.86 LOAD: AVG 0.33066 MAX 0.361917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7176.86 LOAD: AVG 0.33066 MAX 0.361917 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7176.86 LOAD: AVG 0.33066 MAX 0.349203 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7176.87 LDB: =============== DONE WITH MIGRATION ================ 7176.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 39430000 -368.257 -39.063 109.981 -39.063 -304.526 148.3 109.981 148.3 -715.302 GPRESSURE: 39430000 -298.993 -216.609 134.934 -201.647 -298.644 7.09041 -49.0162 116.552 -782.535 PRESSAVG: 39430000 20.3472 -16.8403 9.42065 -16.8403 -8.86203 12.7464 9.42065 12.7464 10.0361 GPRESSAVG: 39430000 21.4213 -14.6646 8.70708 -19.1926 -7.81339 12.6767 10.9532 12.6044 10.1928 TIMING: 39430000 CPU: 7177.23, 0.00984958/step Wall: 7177.23, 0.00984958/step, 28.9195 hours remaining, 3842.250000 MB of memory 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 1977.5545 10471.0525 6844.7566 95.4043 -81527.0563 521.0064 0.0000 0.0000 24439.4176 -37177.8644 310.5793 -61617.2820 -37000.4151 310.3013 -462.6948 -460.0573 349807.4332 7.1738 7.9336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39430000 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: 39430500 -752.354 61.4436 -76.9083 61.4436 31.4923 434.197 -76.9083 434.197 -234.026 GPRESSURE: 39430500 -707.192 -70.264 -71.2256 -164.722 35.6711 337.426 133.045 211.196 -243.786 PRESSAVG: 39430500 24.3841 -23.3828 -18.7789 -23.3828 -50.6922 -48.0492 -18.7789 -48.0492 1.83194 GPRESSAVG: 39430500 23.9038 -23.6457 -20.612 -23.7236 -52.0246 -45.8277 -18.8443 -48.2944 2.80605 TIMING: 39430500 CPU: 7182.14, 0.00982254/step Wall: 7182.14, 0.00982254/step, 28.8387 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39430500 1887.2537 10402.5226 6826.9141 92.2717 -81544.8156 626.6794 0.0000 0.0000 24413.8383 -37295.3359 310.2542 -61709.1742 -37112.4034 310.3489 -318.2960 -305.1023 350056.6385 -8.1587 -8.4383 PRESSURE: 39431000 -638.079 6.12406 166.756 6.12406 -413.61 -148.054 166.756 -148.054 0.477478 GPRESSURE: 39431000 -489.734 -227.882 216.821 113.247 -446.872 -142.859 -69.0126 -98.4544 -35.9548 PRESSAVG: 39431000 50.2505 -23.3928 34.9105 -23.3928 -25.4093 -6.26784 34.9105 -6.26784 -5.21951 GPRESSAVG: 39431000 50.664 -24.8651 33.5554 -22.2406 -24.8064 -6.36793 34.9891 -6.92327 -4.16473 TIMING: 39431000 CPU: 7187.07, 0.00986412/step Wall: 7187.07, 0.00986412/step, 28.9594 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39431000 1892.8994 10432.1749 6882.8138 81.5645 -81643.0682 550.7868 0.0000 0.0000 24414.7006 -37388.1282 310.2652 -61802.8288 -37199.4237 309.6695 -350.4040 -324.1869 348755.0353 6.5406 7.2310 LDB: ============= START OF LOAD BALANCING ============== 7192.21 LDB: ============== END OF LOAD BALANCING =============== 7192.21 LDB: =============== DONE WITH MIGRATION ================ 7192.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7192.6 LDB: Largest compute 78 load 0.042758 is 12.9% of average load 0.330482 LDB: Average compute 0.012497 is 3.8% of average load 0.330482 LDB: TIME 7192.61 LOAD: AVG 0.330482 MAX 0.357709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7192.61 LOAD: AVG 0.330482 MAX 0.357709 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7192.61 LOAD: AVG 0.330482 MAX 0.348888 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7192.61 LDB: =============== DONE WITH MIGRATION ================ 7192.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39431500 -187.936 -202.591 57.5542 -202.591 -159.43 104.056 57.5542 104.056 -303.633 GPRESSURE: 39431500 -34.8019 6.61543 -71.9659 -211.989 -182.02 66.8554 -32.3572 181.962 -430.207 PRESSAVG: 39431500 88.5547 -102.616 5.90625 -102.616 -38.5068 -26.5462 5.90625 -26.5462 11.4593 GPRESSAVG: 39431500 88.9735 -102.813 5.81032 -105.116 -39.5213 -24.5415 7.72436 -27.0008 12.2509 TIMING: 39431500 CPU: 7191.99, 0.00982652/step Wall: 7191.99, 0.00982653/step, 28.8477 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39431500 1929.6816 10497.7378 6871.6929 84.3713 -81553.1081 414.1663 0.0000 0.0000 24469.6096 -37285.8486 310.9630 -61755.4582 -37114.1111 310.3658 -216.9997 -215.6763 349219.2528 20.5024 20.5677 PRESSURE: 39432000 -177.048 15.803 321.187 15.803 -332.642 -27.4969 321.187 -27.4969 232.156 GPRESSURE: 39432000 -103.03 134.244 177.985 52.8996 -175.369 -44.1153 299.841 -42.5803 87.0698 PRESSAVG: 39432000 70.1455 -27.5121 40.2766 -27.5121 19.8008 -7.99364 40.2766 -7.99364 -1.11469 GPRESSAVG: 39432000 68.9703 -29.8076 40.8063 -27.7089 20.3942 -9.08524 37.99 -6.47829 0.604789 TIMING: 39432000 CPU: 7196.88, 0.00978076/step Wall: 7196.88, 0.00978076/step, 28.712 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39432000 1949.9997 10536.3506 6867.2681 85.0095 -82064.6995 812.7825 0.0000 0.0000 24527.8156 -37285.4734 311.7027 -61813.2890 -37106.1298 310.6145 -92.5111 -63.7762 349623.5948 29.6106 29.9898 PRESSURE: 39432500 -522.376 -201.955 -2.5725 -201.955 -457.858 -30.095 -2.5725 -30.095 -233.515 GPRESSURE: 39432500 -473.514 -342.496 -52.2649 -274.388 -296.531 109.05 -77.7887 -248.23 -350.69 PRESSAVG: 39432500 -5.97284 -62.7245 15.364 -62.7245 -31.9031 23.5229 15.364 23.5229 8.93851 GPRESSAVG: 39432500 -6.5588 -61.6168 13.6576 -62.5405 -30.5272 21.6536 17.2241 25.9125 9.36301 TIMING: 39432500 CPU: 7201.77, 0.00979793/step Wall: 7201.77, 0.00979793/step, 28.761 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39432500 1989.3420 10557.5298 6842.6809 96.2169 -81225.2058 367.8268 0.0000 0.0000 24561.0006 -36810.6089 312.1244 -61371.6095 -36638.0098 309.3712 -404.5830 -373.5785 350088.5832 -9.6458 -9.2410 LDB: ============= START OF LOAD BALANCING ============== 7207.87 LDB: ============== END OF LOAD BALANCING =============== 7207.87 LDB: =============== DONE WITH MIGRATION ================ 7207.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7208.26 LDB: Largest compute 78 load 0.044743 is 13.6% of average load 0.329734 LDB: Average compute 0.012451 is 3.8% of average load 0.329734 LDB: TIME 7208.26 LOAD: AVG 0.329734 MAX 0.359737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7208.27 LOAD: AVG 0.329734 MAX 0.359737 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7208.27 LOAD: AVG 0.329734 MAX 0.348103 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7208.27 LDB: =============== DONE WITH MIGRATION ================ 7208.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 39433000 513.495 -53.1278 116.101 -53.1278 -374.728 125.55 116.101 125.55 -209.646 GPRESSURE: 39433000 607.304 -111.469 197.008 -35.5649 -420.675 90.3081 35.8628 234.354 -187.902 PRESSAVG: 39433000 50.3352 -34.0917 -34.0983 -34.0917 -32.2263 0.351957 -34.0983 0.351957 -6.84357 GPRESSAVG: 39433000 50.1508 -35.195 -33.7211 -35.5373 -32.9781 0.322104 -34.996 -0.604823 -6.4713 TIMING: 39433000 CPU: 7206.68, 0.00980263/step Wall: 7206.68, 0.00980263/step, 28.7734 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39433000 1908.2198 10596.8584 6852.3638 86.7199 -81637.2965 694.3947 0.0000 0.0000 24554.3460 -36944.3938 312.0398 -61498.7398 -36757.0262 310.7528 -23.6263 -0.4241 349700.6185 3.7551 3.5671 PRESSURE: 39433500 -5.89757 -216.611 -257.508 -216.611 527.318 -111.415 -257.508 -111.415 -66.1726 GPRESSURE: 39433500 112.611 -269.517 -131.458 -109.242 542.238 -37.9287 -215.136 -293.719 -142.922 PRESSAVG: 39433500 41.8361 -33.7947 -8.77364 -33.7947 -49.3601 17.7088 -8.77364 17.7088 31.2603 GPRESSAVG: 39433500 44.0153 -34.0573 -7.90609 -33.8041 -48.8398 17.1599 -8.43055 18.8017 32.8406 TIMING: 39433500 CPU: 7211.59, 0.00983004/step Wall: 7211.59, 0.00983004/step, 28.8525 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39433500 1900.0026 10511.7599 6841.2522 75.4094 -81450.0809 565.6630 0.0000 0.0000 24465.7471 -37090.2469 310.9139 -61555.9939 -36918.2060 310.7892 151.7494 170.6422 350956.2843 7.9121 9.3387 PRESSURE: 39434000 -394.96 115.218 45.5256 115.218 430.051 15.4978 45.5256 15.4978 241.306 GPRESSURE: 39434000 -313.389 129.991 12.0669 200.051 447.931 -39.3921 -117.452 -80.3057 220.377 PRESSAVG: 39434000 -17.7452 -0.120474 -28.2499 -0.120474 35.961 -12.7775 -28.2499 -12.7775 -29.8379 GPRESSAVG: 39434000 -17.0542 -0.396793 -29.1286 -0.203382 36.0533 -13.7981 -28.4837 -12.4394 -30.126 TIMING: 39434000 CPU: 7216.48, 0.00978172/step Wall: 7216.48, 0.00978172/step, 28.7093 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39434000 1880.9836 10505.1065 6820.4281 94.4571 -81414.9623 522.5981 0.0000 0.0000 24575.2617 -37016.1272 312.3056 -61591.3889 -36837.8868 310.5439 92.1323 118.3065 351164.9237 -3.8740 -3.7090 PRESSURE: 39434500 -306.474 90.7351 -476.625 90.7351 62.4479 297.158 -476.625 297.158 -144.064 GPRESSURE: 39434500 -103.708 80.5043 -457.884 2.70816 -5.35387 181.877 -191.583 79.6607 -201.968 PRESSAVG: 39434500 15.0988 4.72622 -35.6151 4.72622 0.287107 32.9883 -35.6151 32.9883 -55.8765 GPRESSAVG: 39434500 14.8885 6.86368 -35.2732 2.90665 -0.28522 32.5006 -33.1952 34.3579 -54.6481 TIMING: 39434500 CPU: 7221.38, 0.00979583/step Wall: 7221.38, 0.00979583/step, 28.7494 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39434500 1883.0666 10540.0734 6794.1809 86.3521 -81323.3772 541.0074 0.0000 0.0000 24365.9714 -37112.7254 309.6459 -61478.6968 -36922.7682 310.8324 -129.3633 -103.6764 351657.9760 -13.4969 -13.3482 LDB: ============= START OF LOAD BALANCING ============== 7223.57 LDB: ============== END OF LOAD BALANCING =============== 7223.57 LDB: =============== DONE WITH MIGRATION ================ 7223.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7223.97 LDB: Largest compute 2648 load 0.041771 is 12.6% of average load 0.330781 LDB: Average compute 0.012441 is 3.8% of average load 0.330781 LDB: TIME 7223.97 LOAD: AVG 0.330781 MAX 0.359641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7223.98 LOAD: AVG 0.330781 MAX 0.359641 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7223.98 LOAD: AVG 0.330781 MAX 0.350399 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7223.98 LDB: =============== DONE WITH MIGRATION ================ 7223.98 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 -50.4773 -85.165 397.113 -85.165 -480.392 -267.453 397.113 -267.453 -60.5571 GPRESSURE: 39435000 123.907 -88.7638 426.622 -149.033 -428.494 -122.756 482.737 -409.16 -217.581 PRESSAVG: 39435000 -10.0526 16.3704 21.2844 16.3704 2.28093 0.24833 21.2844 0.24833 -38.5879 GPRESSAVG: 39435000 -10.8597 16.3774 21.247 15.7984 4.81393 1.71249 22.8367 -1.17338 -39.1204 TIMING: 39435000 CPU: 7226.32, 0.00987956/step Wall: 7226.32, 0.00987956/step, 28.9938 hours remaining, 3842.250000 MB of memory 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 1949.9692 10519.7593 6845.2666 97.2999 -81407.0534 493.8987 0.0000 0.0000 24223.4817 -37277.3780 307.8352 -61500.8596 -37096.9159 310.2652 -197.1422 -174.0561 350067.7189 -15.4532 -15.0554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39435000 PRESSURE: 39435500 -77.2911 -226.899 -64.8191 -226.899 -204.454 -39.329 -64.8191 -39.329 -320.001 GPRESSURE: 39435500 -88.2585 -250.24 7.13272 -172.907 -122.71 50.1048 175.515 -38.2571 -324.61 PRESSAVG: 39435500 10.3483 -23.3907 -10.5694 -23.3907 0.502766 -17.4595 -10.5694 -17.4595 -19.726 GPRESSAVG: 39435500 11.081 -22.3719 -11.3399 -21.9999 -1.47759 -16.8614 -9.40148 -15.7222 -18.6382 TIMING: 39435500 CPU: 7231.25, 0.00986676/step Wall: 7231.25, 0.00986676/step, 28.9548 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39435500 1888.7442 10460.9149 6842.7983 98.4287 -81212.4126 512.4117 0.0000 0.0000 24450.4408 -36958.6739 310.7194 -61409.1147 -36775.0518 310.9106 -200.5819 -178.5263 350208.6869 -2.9583 -3.0116 PRESSURE: 39436000 -365.326 -101.537 -42.9441 -101.537 647.189 290.733 -42.9441 290.733 351.104 GPRESSURE: 39436000 -208.264 -10.3299 51.0914 -64.0085 650.741 138.766 -98.5304 169.491 229.592 PRESSAVG: 39436000 28.9337 10.9222 -15.4685 10.9222 -62.0648 11.8674 -15.4685 11.8674 17.1091 GPRESSAVG: 39436000 29.3139 11.8536 -17.3477 10.0863 -62.6489 11.4577 -14.2655 10.5412 17.9288 TIMING: 39436000 CPU: 7236.16, 0.00981339/step Wall: 7236.16, 0.00981339/step, 28.7968 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39436000 1862.3921 10496.0690 6855.4315 88.5770 -81044.3898 609.7621 0.0000 0.0000 24629.2010 -36502.9571 312.9911 -61132.1581 -36331.3643 312.1572 210.9892 224.0229 350448.9919 -5.3407 -5.1354 LDB: ============= START OF LOAD BALANCING ============== 7239.34 LDB: ============== END OF LOAD BALANCING =============== 7239.34 LDB: =============== DONE WITH MIGRATION ================ 7239.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7239.74 LDB: Largest compute 2465 load 0.043788 is 13.2% of average load 0.331837 LDB: Average compute 0.012491 is 3.8% of average load 0.331837 LDB: TIME 7239.74 LOAD: AVG 0.331837 MAX 0.359864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7239.74 LOAD: AVG 0.331837 MAX 0.359864 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7239.75 LOAD: AVG 0.331837 MAX 0.351521 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7239.75 LDB: =============== DONE WITH MIGRATION ================ 7239.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 39436500 -571.993 -91.4132 15.4107 -91.4132 47.318 -53.5083 15.4107 -53.5083 58.2152 GPRESSURE: 39436500 -437.271 -64.2861 56.3206 -336.292 87.1123 -153.911 -4.87994 43.3631 2.90498 PRESSAVG: 39436500 36.4533 -51.3505 -43.1973 -51.3505 1.67017 31.7231 -43.1973 31.7231 1.35914 GPRESSAVG: 39436500 36.5945 -52.6211 -43.3062 -52.1829 2.6488 30.332 -44.0796 33.8723 1.67845 TIMING: 39436500 CPU: 7241.08, 0.0098409/step Wall: 7241.08, 0.0098409/step, 28.8762 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39436500 1857.7139 10443.9304 6815.8717 80.7412 -81069.3417 585.3745 0.0000 0.0000 24433.4453 -36852.2646 310.5034 -61285.7099 -36673.7444 311.2480 -155.4866 -115.7513 350149.5025 13.1609 13.6406 PRESSURE: 39437000 -261.823 -24.0631 -205.91 -24.0631 -34.5912 -152.015 -205.91 -152.015 162.981 GPRESSURE: 39437000 -230.732 76.8533 -70.3974 -121.033 70.1909 -104.18 -336.783 -181.489 89.5638 PRESSAVG: 39437000 22.3073 -28.4545 -84.6341 -28.4545 -25.5868 34.4569 -84.6341 34.4569 -31.4403 GPRESSAVG: 39437000 24.7021 -29.2476 -84.9418 -26.3736 -24.9329 34.2719 -85.8041 32.9417 -31.9684 TIMING: 39437000 CPU: 7245.95, 0.00973953/step Wall: 7245.95, 0.00973953/step, 28.5774 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39437000 1897.0167 10489.3035 6864.1089 87.6447 -80995.8507 511.6661 0.0000 0.0000 24509.9408 -36636.1700 311.4755 -61146.1108 -36455.2866 311.6556 -44.4777 -23.6592 351515.8141 -11.5733 -10.7330 PRESSURE: 39437500 122.722 174.158 118.35 174.158 23.0816 449.061 118.35 449.061 118.561 GPRESSURE: 39437500 104.922 181.743 165.431 122.579 45.602 329.435 -0.290294 308.587 133.26 PRESSAVG: 39437500 82.3272 -18.1966 -51.4238 -18.1966 -96.8012 -1.12396 -51.4238 -1.12396 1.04218 GPRESSAVG: 39437500 80.6369 -17.7593 -53.7529 -17.5793 -94.9431 -0.451283 -49.6371 -5.20911 0.454195 TIMING: 39437500 CPU: 7250.87, 0.00984892/step Wall: 7250.87, 0.00984892/step, 28.897 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39437500 1909.9065 10472.7500 6813.7195 91.2350 -81410.6112 625.8221 0.0000 0.0000 24481.7821 -37015.3961 311.1177 -61497.1782 -36845.1759 310.8904 88.1215 94.5948 349249.9456 -4.4773 -4.6173 LDB: ============= START OF LOAD BALANCING ============== 7255.03 LDB: ============== END OF LOAD BALANCING =============== 7255.03 LDB: =============== DONE WITH MIGRATION ================ 7255.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7255.43 LDB: Largest compute 2465 load 0.042451 is 12.9% of average load 0.330127 LDB: Average compute 0.012502 is 3.8% of average load 0.330127 LDB: TIME 7255.43 LOAD: AVG 0.330127 MAX 0.356248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7255.43 LOAD: AVG 0.330127 MAX 0.356248 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7255.43 LOAD: AVG 0.330127 MAX 0.349545 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7255.43 LDB: =============== DONE WITH MIGRATION ================ 7255.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39438000 -379.349 337.133 -4.64768 337.133 -57.3763 -114.264 -4.64768 -114.264 -232.135 GPRESSURE: 39438000 -314.869 293.347 36.6694 201.94 -46.8066 -214.681 -159.938 40.4181 -266.309 PRESSAVG: 39438000 38.2793 13.6915 -87.5811 13.6915 -31.9422 -24.9223 -87.5811 -24.9223 -36.8724 GPRESSAVG: 39438000 39.2796 13.3066 -88.3016 11.6129 -31.7054 -25.2305 -88.1084 -22.9357 -36.2442 TIMING: 39438000 CPU: 7255.81, 0.00987262/step Wall: 7255.81, 0.00987262/step, 28.9652 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39438000 1871.0732 10319.7638 6842.3492 100.5930 -81679.6961 615.2219 0.0000 0.0000 24331.4534 -37599.2416 309.2073 -61930.6951 -37425.5178 309.5570 -222.9534 -209.3284 348938.9168 -10.1785 -9.5567 PRESSURE: 39438500 904.532 -210.182 154.264 -210.182 -18.3264 -81.9683 154.264 -81.9683 -344.572 GPRESSURE: 39438500 777.339 -123.245 148.401 -171.534 -2.06923 -185.005 92.5843 -4.11289 -202.124 PRESSAVG: 39438500 38.5729 -11.1683 -46.6476 -11.1683 -24.1252 -29.778 -46.6476 -29.778 9.17018 GPRESSAVG: 39438500 37.4781 -11.5435 -46.6741 -8.00045 -24.4393 -31.1739 -47.7229 -30.9374 11.1575 TIMING: 39438500 CPU: 7260.7, 0.00977617/step Wall: 7260.7, 0.00977617/step, 28.6809 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39438500 1902.1391 10390.9350 6812.3006 98.3173 -81681.6654 730.0805 0.0000 0.0000 24186.2443 -37561.6486 307.3619 -61747.8929 -37389.2447 307.8116 180.5445 191.0487 348898.7606 7.8726 8.0654 PRESSURE: 39439000 349.456 -112.886 -224.206 -112.886 32.1026 107.183 -224.206 107.183 -75.8757 GPRESSURE: 39439000 421.414 -237.344 -178.635 -49.5318 85.4996 -106.895 -147.199 124.358 -113.882 PRESSAVG: 39439000 -18.7319 -65.5149 10.6315 -65.5149 -38.3338 -0.740839 10.6315 -0.740839 14.1101 GPRESSAVG: 39439000 -14.951 -65.4297 10.9408 -67.0088 -40.2745 -3.18888 8.84745 -0.451683 13.5966 TIMING: 39439000 CPU: 7265.59, 0.00978668/step Wall: 7265.59, 0.00978668/step, 28.7103 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39439000 1930.3146 10414.4665 6878.9079 83.9882 -81684.3186 724.6674 0.0000 0.0000 24391.5994 -37260.3745 309.9716 -61651.9740 -37084.9147 309.1973 101.8943 131.0107 349843.3482 -14.3185 -13.8763 LDB: ============= START OF LOAD BALANCING ============== 7270.73 LDB: ============== END OF LOAD BALANCING =============== 7270.73 LDB: =============== DONE WITH MIGRATION ================ 7270.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7271.13 LDB: Largest compute 2465 load 0.046625 is 14.1% of average load 0.330832 LDB: Average compute 0.012474 is 3.8% of average load 0.330832 LDB: TIME 7271.13 LOAD: AVG 0.330832 MAX 0.367685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7271.13 LOAD: AVG 0.330832 MAX 0.367685 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7271.13 LOAD: AVG 0.330832 MAX 0.350446 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7271.13 LDB: =============== DONE WITH MIGRATION ================ 7271.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 39439500 -568.874 190.013 126.107 190.013 -647.618 -123.233 126.107 -123.233 -464.651 GPRESSURE: 39439500 -545.386 71.8413 132.865 88.3669 -685.834 -139.186 83.602 -81.2489 -376.122 PRESSAVG: 39439500 87.7991 8.85745 -41.6996 8.85745 -12.54 -12.561 -41.6996 -12.561 -27.9355 GPRESSAVG: 39439500 88.9382 10.3481 -41.0819 12.2668 -14.9273 -12.6053 -41.6277 -12.5489 -27.2262 TIMING: 39439500 CPU: 7270.53, 0.00987815/step Wall: 7270.53, 0.00987815/step, 28.9773 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39439500 1920.5657 10393.1365 6890.6710 98.3090 -81452.8387 576.3199 0.0000 0.0000 24698.6170 -36875.2195 313.8732 -61573.8365 -36695.9922 310.8023 -560.3811 -535.7805 351274.8103 15.7745 15.5949 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 457.216 236.663 16.7963 236.663 247.576 -127.269 16.7963 -127.269 -637.189 GPRESSURE: 39440000 430.154 132.5 -178.668 84.2327 265.731 -73.6136 47.0278 -126.165 -548.705 PRESSAVG: 39440000 -45.0697 19.1706 13.3986 19.1706 -11.6438 -47.6693 13.3986 -47.6693 -32.2764 GPRESSAVG: 39440000 -44.0142 17.719 10.5833 21.2318 -11.5771 -47.8249 12.9254 -48.029 -34.407 TIMING: 39440000 CPU: 7275.43, 0.00980637/step Wall: 7275.43, 0.00980637/step, 28.7653 hours remaining, 3842.250000 MB of memory 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 1919.2390 10466.4544 6849.0861 91.8844 -81535.3495 801.9266 0.0000 0.0000 24402.8848 -37003.8741 310.1150 -61406.7589 -36826.0678 311.3155 22.5345 49.0599 350608.9204 -29.6633 -29.9994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39440000 PRESSURE: 39440500 -59.3452 398.856 294.797 398.856 292.185 9.12846 294.797 9.12846 249.341 GPRESSURE: 39440500 -13.8659 382.761 321.359 330.925 364.028 154.971 98.5084 115.334 267.996 PRESSAVG: 39440500 17.8622 -1.56327 -30.9947 -1.56327 -27.3868 -26.4867 -30.9947 -26.4867 6.14012 GPRESSAVG: 39440500 19.1286 -0.49955 -31.4527 -1.09799 -27.9111 -24.7298 -32.4903 -25.2118 6.77567 TIMING: 39440500 CPU: 7280.34, 0.00980658/step Wall: 7280.34, 0.00980658/step, 28.7646 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39440500 1917.8400 10406.9013 6886.4505 98.4881 -81464.1917 648.1879 0.0000 0.0000 24618.2055 -36888.1184 312.8514 -61506.3238 -36710.8514 311.4267 160.7270 206.0526 350170.9664 -1.1281 -0.6689 LDB: ============= START OF LOAD BALANCING ============== 7286.45 LDB: ============== END OF LOAD BALANCING =============== 7286.45 LDB: =============== DONE WITH MIGRATION ================ 7286.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7286.84 LDB: Largest compute 2465 load 0.044057 is 13.4% of average load 0.329265 LDB: Average compute 0.012476 is 3.8% of average load 0.329265 LDB: TIME 7286.85 LOAD: AVG 0.329265 MAX 0.362807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7286.85 LOAD: AVG 0.329265 MAX 0.362807 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7286.85 LOAD: AVG 0.329265 MAX 0.348846 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7286.85 LDB: =============== DONE WITH MIGRATION ================ 7286.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39441000 20.3289 265.895 -82.9946 265.895 -558.902 -125.868 -82.9946 -125.868 -341.613 GPRESSURE: 39441000 48.0181 188.034 -148.31 338.042 -616.251 -2.60304 22.734 255.163 -286.003 PRESSAVG: 39441000 27.0766 -15.2871 19.9945 -15.2871 11.6139 -19.2937 19.9945 -19.2937 -21.5271 GPRESSAVG: 39441000 26.9264 -15.0668 20.3922 -15.2481 12.2782 -18.4051 19.014 -19.6708 -20.1262 TIMING: 39441000 CPU: 7285.26, 0.0098349/step Wall: 7285.26, 0.0098349/step, 28.8463 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39441000 1929.3657 10442.5346 6873.1806 98.7874 -81051.8718 539.1171 0.0000 0.0000 24484.2657 -36684.6207 311.1492 -61168.8863 -36510.5178 311.2908 -293.3954 -284.7455 350713.6235 5.7211 6.3595 PRESSURE: 39441500 187.464 236.891 296.432 236.891 -86.568 521.536 296.432 521.536 951.907 GPRESSURE: 39441500 42.4528 161.327 334.265 280.528 66.0451 464.946 282.612 348.142 1020.14 PRESSAVG: 39441500 8.16808 -32.5251 28.585 -32.5251 -16.3099 -14.7964 28.585 -14.7964 -6.86777 GPRESSAVG: 39441500 10.7533 -34.9291 29.2772 -32.3018 -16.9474 -15.2599 31.1605 -15.6362 -7.03362 TIMING: 39441500 CPU: 7290.17, 0.00983163/step Wall: 7290.17, 0.00983163/step, 28.8354 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39441500 1920.2815 10500.1824 6851.2745 87.6351 -81515.2481 847.6381 0.0000 0.0000 24525.3087 -36782.9279 311.6708 -61308.2365 -36609.4928 311.8650 350.9344 376.2137 350050.1583 -5.0032 -4.4093 PRESSURE: 39442000 -435.869 356.468 437.809 356.468 -577.718 -260.472 437.809 -260.472 172.989 GPRESSURE: 39442000 -323.263 336.196 499.251 299.133 -502.971 -223.217 374.117 -135.978 51.0746 PRESSAVG: 39442000 -12.7162 -4.03618 -43.9275 -4.03618 1.64857 11.458 -43.9275 11.458 28.1694 GPRESSAVG: 39442000 -12.393 -2.86351 -44.2284 -2.79762 1.93898 12.6975 -43.3515 11.9727 30.192 TIMING: 39442000 CPU: 7295.07, 0.00980393/step Wall: 7295.07, 0.00980393/step, 28.7527 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39442000 1908.3223 10404.3032 6832.2614 89.7842 -81424.8833 686.0342 0.0000 0.0000 24539.2190 -36964.9591 311.8476 -61504.1781 -36778.5425 311.3544 -280.1991 -258.3862 350928.8722 5.7006 6.5793 PRESSURE: 39442500 -344.812 -110.801 124.367 -110.801 75.9844 -50.7446 124.367 -50.7446 -358.272 GPRESSURE: 39442500 -270.224 -157.205 173.659 -125.494 28.8555 -160.967 51.4533 -185.182 -354.557 PRESSAVG: 39442500 15.1961 -25.2597 -41.7427 -25.2597 -25.2115 -17.8076 -41.7427 -17.8076 21.8048 GPRESSAVG: 39442500 15.3208 -24.8661 -41.7869 -24.4407 -27.27 -16.6856 -42.5857 -18.106 22.2254 TIMING: 39442500 CPU: 7299.98, 0.00981747/step Wall: 7299.98, 0.00981747/step, 28.7911 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39442500 1914.1272 10521.5879 6820.3963 95.3019 -81551.3097 706.0282 0.0000 0.0000 24321.2490 -37172.6193 309.0776 -61493.8682 -37001.2059 310.4338 -209.0332 -198.6420 348660.2327 3.9298 3.4254 LDB: ============= START OF LOAD BALANCING ============== 7302.18 LDB: ============== END OF LOAD BALANCING =============== 7302.18 LDB: =============== DONE WITH MIGRATION ================ 7302.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7302.58 LDB: Largest compute 77 load 0.040780 is 12.3% of average load 0.331417 LDB: Average compute 0.012465 is 3.8% of average load 0.331417 LDB: TIME 7302.58 LOAD: AVG 0.331417 MAX 0.37174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7302.58 LOAD: AVG 0.331417 MAX 0.37174 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7302.58 LOAD: AVG 0.331417 MAX 0.351094 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7302.59 LDB: =============== DONE WITH MIGRATION ================ 7302.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 39443000 -472.918 -29.855 -21.653 -29.855 -61.7233 80.8353 -21.653 80.8353 195.966 GPRESSURE: 39443000 -489.7 -41.9133 15.5629 -75.6151 21.2954 26.6758 -0.0547565 250.298 196.876 PRESSAVG: 39443000 -36.1583 42.9583 -35.5741 42.9583 60.4885 5.19656 -35.5741 5.19656 -3.22857 GPRESSAVG: 39443000 -34.6876 43.4766 -34.3358 42.0816 59.5433 5.18218 -35.6393 6.57327 -3.36717 TIMING: 39443000 CPU: 7304.92, 0.00986654/step Wall: 7304.92, 0.00986654/step, 28.9336 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39443000 1892.2609 10358.0359 6841.5398 83.8993 -81476.3599 498.7723 0.0000 0.0000 24379.9508 -37421.9008 309.8236 -61801.8516 -37250.0141 309.8148 -112.8915 -90.5096 350272.1234 7.0338 7.1628 PRESSURE: 39443500 -293.699 -740.705 25.9856 -740.705 -193.655 -360.047 25.9856 -360.047 380.568 GPRESSURE: 39443500 -233.451 -556.413 42.1077 -503.915 -44.7116 -446.508 -11.8694 -169.407 168.943 PRESSAVG: 39443500 11.3028 1.25379 -41.7599 1.25379 -37.9122 -28.6816 -41.7599 -28.6816 2.57797 GPRESSAVG: 39443500 11.3083 -0.538015 -43.5845 3.46273 -39.6265 -30.0624 -40.6449 -26.8379 0.897351 TIMING: 39443500 CPU: 7309.86, 0.00988793/step Wall: 7309.86, 0.00988793/step, 28.995 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39443500 1935.2675 10505.6147 6880.1971 99.3814 -81524.2804 615.5215 0.0000 0.0000 24251.9357 -37236.3624 308.1968 -61488.2982 -37066.4901 308.3874 -35.5953 -36.4064 351029.0567 -8.0105 -9.1403 PRESSURE: 39444000 121.802 -17.8656 -348.613 -17.8656 545.584 -149.227 -348.613 -149.227 -90.9372 GPRESSURE: 39444000 172.773 -158.137 -301.003 9.75047 473.631 -90.9327 -468.073 -40.9904 -17.5889 PRESSAVG: 39444000 27.4057 -11.9191 -18.0563 -11.9191 -4.76776 -72.3597 -18.0563 -72.3597 -5.23172 GPRESSAVG: 39444000 27.1877 -11.4301 -19.247 -12.2607 -4.27443 -71.9694 -16.6742 -71.0303 -5.2182 TIMING: 39444000 CPU: 7314.77, 0.00982799/step Wall: 7314.77, 0.00982799/step, 28.8179 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39444000 1829.0147 10567.7868 6892.0613 99.8555 -81385.6397 485.0088 0.0000 0.0000 24387.2488 -37124.6637 309.9163 -61511.9126 -36954.8525 309.9158 192.1497 209.6048 350797.4358 5.8021 5.8984 LDB: ============= START OF LOAD BALANCING ============== 7317.94 LDB: ============== END OF LOAD BALANCING =============== 7317.94 LDB: =============== DONE WITH MIGRATION ================ 7317.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7318.33 LDB: Largest compute 2465 load 0.043123 is 13.1% of average load 0.329122 LDB: Average compute 0.012405 is 3.8% of average load 0.329122 LDB: TIME 7318.33 LOAD: AVG 0.329122 MAX 0.35402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7318.34 LOAD: AVG 0.329122 MAX 0.35402 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7318.34 LOAD: AVG 0.329122 MAX 0.348673 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7318.34 LDB: =============== DONE WITH MIGRATION ================ 7318.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39444500 258.03 -233.392 -95.5263 -233.392 43.6995 207.822 -95.5263 207.822 15.4962 GPRESSURE: 39444500 265.383 -316.405 -203.559 -123.826 192.515 268.25 -66.4514 244.924 -66.6541 PRESSAVG: 39444500 -16.8564 -33.751 -41.3765 -33.751 30.2788 -57.7361 -41.3765 -57.7361 17.0791 GPRESSAVG: 39444500 -16.4085 -35.6941 -40.3639 -31.5798 31.4063 -57.325 -41.9623 -60.7866 17.3844 TIMING: 39444500 CPU: 7319.67, 0.00979736/step Wall: 7319.67, 0.00979736/step, 28.7267 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39444500 1843.4810 10580.2211 6864.8759 85.2361 -81511.8006 763.2234 0.0000 0.0000 24350.9364 -37023.8267 309.4549 -61374.7631 -36854.3694 310.2521 105.7420 130.4148 349385.0029 10.1672 10.7941 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 80.4312 -240.042 -103.865 -240.042 -281.29 292.921 -103.865 292.921 -239.572 GPRESSURE: 39445000 -14.7006 -299.071 -45.7416 -206.506 -248.988 262.145 -17.8789 163.603 -139.623 PRESSAVG: 39445000 3.47761 -31.9761 -55.4051 -31.9761 47.8517 -16.6948 -55.4051 -16.6948 8.24763 GPRESSAVG: 39445000 5.61622 -31.3065 -56.0709 -33.887 46.9861 -17.5126 -57.7473 -16.1814 7.33791 TIMING: 39445000 CPU: 7324.57, 0.00980085/step Wall: 7324.57, 0.00980085/step, 28.7355 hours remaining, 3842.250000 MB of memory 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 1936.6778 10331.9647 6850.8402 87.9551 -81770.6944 662.1078 0.0000 0.0000 24284.8055 -37616.3432 308.6145 -61901.1487 -37435.0253 308.7184 -146.8104 -134.4374 352061.4092 19.8590 19.9801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39445000 PRESSURE: 39445500 73.921 -110.243 122.072 -110.243 160.645 266.788 122.072 266.788 -206.225 GPRESSURE: 39445500 146.267 -75.8858 101.583 -97.0928 37.3355 226.126 280.897 235.319 -151.331 PRESSAVG: 39445500 26.4817 -18.9211 -68.1856 -18.9211 -17.0729 -4.81536 -68.1856 -4.81536 16.9172 GPRESSAVG: 39445500 25.9789 -20.4376 -69.9477 -20.491 -16.9662 -4.75754 -68.8452 -4.29008 17.6688 TIMING: 39445500 CPU: 7329.47, 0.00979029/step Wall: 7329.47, 0.00979029/step, 28.7032 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39445500 1882.4588 10503.5425 6871.6556 83.8255 -81406.5263 596.7036 0.0000 0.0000 24290.1891 -37178.1513 308.6829 -61468.3404 -36998.1292 308.3996 9.4469 10.7571 351302.9081 8.7753 8.8938 LDB: ============= START OF LOAD BALANCING ============== 7333.61 LDB: ============== END OF LOAD BALANCING =============== 7333.61 LDB: =============== DONE WITH MIGRATION ================ 7333.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7334 LDB: Largest compute 2465 load 0.041036 is 12.4% of average load 0.330764 LDB: Average compute 0.012416 is 3.8% of average load 0.330764 LDB: TIME 7334.01 LOAD: AVG 0.330764 MAX 0.353168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7334.01 LOAD: AVG 0.330764 MAX 0.353168 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7334.01 LOAD: AVG 0.330764 MAX 0.350148 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7334.01 LDB: =============== DONE WITH MIGRATION ================ 7334.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39446000 -353.424 297.987 -32.735 297.987 97.7062 -114.058 -32.735 -114.058 -518.469 GPRESSURE: 39446000 -375.847 297.512 6.29983 227.199 136.787 -59.8318 135.812 -147.679 -495.072 PRESSAVG: 39446000 -5.80966 60.795 -19.1523 60.795 -19.4518 20.6357 -19.1523 20.6357 -1.01356 GPRESSAVG: 39446000 -5.75789 60.8778 -18.8186 59.2605 -17.4755 18.9962 -19.3935 18.518 -1.89145 TIMING: 39446000 CPU: 7334.36, 0.00978497/step Wall: 7334.36, 0.00978497/step, 28.6863 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39446000 1922.6885 10495.5679 6884.8199 85.4191 -81598.1158 667.1260 0.0000 0.0000 24466.8670 -37075.6275 310.9281 -61542.4945 -36891.8144 310.0252 -258.0623 -244.7109 351821.6561 -8.7583 -8.3749 PRESSURE: 39446500 -320.056 -94.8296 -410.756 -94.8296 111.938 -93.9371 -410.756 -93.9371 -183.942 GPRESSURE: 39446500 -437.635 -101.312 -444.023 -146.245 179.758 -10.1916 -269.165 -71.0789 -8.75065 PRESSAVG: 39446500 -48.7575 25.5154 -41.2891 25.5154 8.63194 15.8188 -41.2891 15.8188 -24.751 GPRESSAVG: 39446500 -49.91 24.3018 -41.6915 24.5808 7.32756 14.6772 -40.5686 14.6718 -23.7896 TIMING: 39446500 CPU: 7339.26, 0.00980132/step Wall: 7339.26, 0.00980132/step, 28.7328 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39446500 1929.8977 10519.4916 6899.5737 112.0535 -81623.4442 674.7081 0.0000 0.0000 24446.3369 -37041.3826 310.6672 -61487.7195 -36864.6100 309.6391 -130.6867 -88.8760 349749.8132 -21.6255 -22.1240 PRESSURE: 39447000 402.818 255.086 -268.683 255.086 6.49016 -72.2356 -268.683 -72.2356 109.732 GPRESSURE: 39447000 480.677 210.476 -191.816 301.753 -3.31705 30.8155 -252.825 169.625 135.251 PRESSAVG: 39447000 34.0978 -12.3653 -40.8326 -12.3653 -5.6435 5.11534 -40.8326 5.11534 7.18223 GPRESSAVG: 39447000 34.7142 -12.957 -39.7388 -12.4092 -4.549 6.68122 -42.9304 4.02864 7.26602 TIMING: 39447000 CPU: 7344.14, 0.00975837/step Wall: 7344.14, 0.00975837/step, 28.6056 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39447000 1923.1621 10367.4951 6857.2419 104.9073 -81673.7279 664.2150 0.0000 0.0000 24645.5223 -37111.1843 313.1985 -61756.7066 -36930.3939 309.9525 173.0133 204.2037 348941.8292 11.8788 12.4771 LDB: ============= START OF LOAD BALANCING ============== 7349.28 LDB: ============== END OF LOAD BALANCING =============== 7349.28 LDB: =============== DONE WITH MIGRATION ================ 7349.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7349.67 LDB: Largest compute 107 load 0.041215 is 12.5% of average load 0.329375 LDB: Average compute 0.012457 is 3.8% of average load 0.329375 LDB: TIME 7349.67 LOAD: AVG 0.329375 MAX 0.357931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7349.68 LOAD: AVG 0.329375 MAX 0.357931 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7349.68 LOAD: AVG 0.329375 MAX 0.348693 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7349.68 LDB: =============== DONE WITH MIGRATION ================ 7349.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39447500 -143.538 147.885 56.6467 147.885 67.2069 1.03634 56.6467 1.03634 -53.7661 GPRESSURE: 39447500 -157.889 -0.569619 -8.01572 19.5875 172.896 169.166 -81.466 246.206 -64.3596 PRESSAVG: 39447500 26.197 43.4731 -14.5877 43.4731 14.1437 10.9439 -14.5877 10.9439 12.0787 GPRESSAVG: 39447500 26.3881 45.2544 -14.4516 42.8762 14.7296 9.44016 -15.0666 11.0512 12.5604 TIMING: 39447500 CPU: 7349.06, 0.00984823/step Wall: 7349.06, 0.00984823/step, 28.8676 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39447500 1952.1187 10537.0928 6910.5250 80.5655 -81358.6620 577.9201 0.0000 0.0000 24568.3826 -36732.0574 312.2182 -61300.4400 -36561.2425 311.2702 -43.3658 -16.4508 349555.1931 17.4731 17.8927 PRESSURE: 39448000 437.694 -246.498 450.162 -246.498 -146.181 33.4639 450.162 33.4639 194.517 GPRESSURE: 39448000 415.689 -267.093 294.86 -207.838 -98.0103 36.5808 436.459 89.8969 205.791 PRESSAVG: 39448000 -39.2935 34.7222 -2.55646 34.7222 41.5461 7.73468 -2.55646 7.73468 -9.64939 GPRESSAVG: 39448000 -38.5854 34.05 -1.49456 36.1431 43.5633 8.28458 -4.14646 5.11778 -8.79621 TIMING: 39448000 CPU: 7353.94, 0.00974565/step Wall: 7353.94, 0.00974565/step, 28.5656 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39448000 1884.4419 10439.1759 6947.2113 81.8015 -81791.5068 789.4874 0.0000 0.0000 24404.8966 -37244.4922 310.1406 -61649.3888 -37061.0152 311.1406 162.0101 174.4897 348340.2665 -2.4656 -1.2728 PRESSURE: 39448500 -179.445 -102.545 243.732 -102.545 -87.153 -273.896 243.732 -273.896 -701.746 GPRESSURE: 39448500 -134.384 -87.7483 477.543 -78.9799 -49.1115 -335.748 158.095 -326.415 -751.982 PRESSAVG: 39448500 30.2846 6.75297 -28.5018 6.75297 14.2954 -16.9164 -28.5018 -16.9164 8.2592 GPRESSAVG: 39448500 30.1992 6.48342 -29.8526 6.52839 14.5315 -18.6231 -28.0681 -15.9867 8.7504 TIMING: 39448500 CPU: 7358.82, 0.00976627/step Wall: 7358.82, 0.00976627/step, 28.6247 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39448500 1978.9942 10493.1652 6856.6690 87.0217 -81506.4288 691.3353 0.0000 0.0000 24395.0703 -37004.1732 310.0157 -61399.2435 -36816.0459 310.1607 -322.7813 -311.8258 349631.2070 17.6131 17.8270 LDB: ============= START OF LOAD BALANCING ============== 7364.91 LDB: ============== END OF LOAD BALANCING =============== 7364.91 LDB: =============== DONE WITH MIGRATION ================ 7364.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7365.3 LDB: Largest compute 2465 load 0.041455 is 12.5% of average load 0.331400 LDB: Average compute 0.012486 is 3.8% of average load 0.331400 LDB: TIME 7365.31 LOAD: AVG 0.3314 MAX 0.364605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7365.31 LOAD: AVG 0.3314 MAX 0.364605 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7365.31 LOAD: AVG 0.3314 MAX 0.350923 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7365.31 LDB: =============== DONE WITH MIGRATION ================ 7365.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39449000 -357.396 -188.261 10.8299 -188.261 -253.473 -212.293 10.8299 -212.293 -350.306 GPRESSURE: 39449000 -265.388 -186.911 -77.4767 -194.212 -308.341 -265.545 94.0843 -198.509 -340.186 PRESSAVG: 39449000 50.4451 38.3103 -17.9403 38.3103 -10.1162 -27.3516 -17.9403 -27.3516 9.1339 GPRESSAVG: 39449000 50.8569 38.8327 -17.3909 37.1808 -10.7705 -25.769 -17.8796 -28.2564 8.88842 TIMING: 39449000 CPU: 7363.71, 0.00978981/step Wall: 7363.71, 0.00978981/step, 28.6923 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39449000 1914.5520 10394.6016 6916.9005 87.1807 -81090.7981 291.0855 0.0000 0.0000 24566.9881 -36919.4897 312.2005 -61486.4778 -36733.3620 311.4276 -320.3919 -304.6381 349753.3764 16.4876 16.3250 PRESSURE: 39449500 -192.535 -294.449 83.8633 -294.449 -37.5012 -76.2361 83.8633 -76.2361 -643.393 GPRESSURE: 39449500 -74.7959 -365.96 161.94 -350.489 -48.6483 -187.902 91.6352 -79.8995 -679.254 PRESSAVG: 39449500 16.1713 -36.2032 -49.292 -36.2032 -12.0403 5.70222 -49.292 5.70222 0.21249 GPRESSAVG: 39449500 18.6467 -37.2312 -48.5857 -36.6845 -11.4595 3.48809 -49.5815 5.19609 1.25623 TIMING: 39449500 CPU: 7368.64, 0.00984175/step Wall: 7368.64, 0.00984175/step, 28.8432 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39449500 1864.8681 10283.0318 6940.4451 91.0923 -81384.1238 584.9453 0.0000 0.0000 24424.3017 -37195.4394 310.3872 -61619.7412 -37006.1274 310.2194 -291.1430 -267.5660 350000.3319 1.4478 2.8145 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 385.327 -272.418 193.02 -272.418 144.964 -111.218 193.02 -111.218 -572.485 GPRESSURE: 39450000 298.596 -168.058 187.423 -343.999 159.18 -115.488 135.855 -145.15 -427.158 PRESSAVG: 39450000 -7.19275 -14.8542 -12.6093 -14.8542 -17.4739 11.2463 -12.6093 11.2463 0.700138 GPRESSAVG: 39450000 -6.72008 -15.1066 -13.4118 -16.0715 -18.224 11.5804 -14.0417 12.0622 -1.0954 TIMING: 39450000 CPU: 7373.56, 0.00984122/step Wall: 7373.56, 0.00984122/step, 28.8402 hours remaining, 3842.250000 MB of memory 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 1948.4721 10384.2956 6961.2086 98.3559 -81259.0860 538.2083 0.0000 0.0000 24258.0844 -37070.4610 308.2749 -61328.5454 -36889.5808 310.2909 -14.0646 10.2062 348984.1954 -7.9888 -8.6798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39450000 PRESSURE: 39450500 109.211 -127.644 -63.5814 -127.644 437.322 112.414 -63.5814 112.414 -198.415 GPRESSURE: 39450500 77.9047 24.3226 -61.7703 -218.996 379.769 79.7271 -30.52 14.6022 -96.1271 PRESSAVG: 39450500 -22.578 49.3212 13.7431 49.3212 -27.5596 -2.93446 13.7431 -2.93446 21.2131 GPRESSAVG: 39450500 -20.7854 49.8498 14.4941 50.4315 -28.1424 -2.88716 14.4208 -3.33472 21.8459 TIMING: 39450500 CPU: 7378.51, 0.00990634/step Wall: 7378.51, 0.00990633/step, 29.0297 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39450500 1959.6574 10383.6074 6910.4650 90.8104 -81133.2293 283.8178 0.0000 0.0000 24604.4101 -36900.4612 312.6760 -61504.8713 -36721.5150 310.6946 116.0393 120.5156 349152.9246 -9.6415 -9.0273 LDB: ============= START OF LOAD BALANCING ============== 7380.7 LDB: ============== END OF LOAD BALANCING =============== 7380.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7380.7 LDB: ============= START OF LOAD BALANCING ============== 7381.1 LDB: Largest compute 2464 load 0.041533 is 12.6% of average load 0.330101 LDB: Average compute 0.012491 is 3.8% of average load 0.330101 LDB: TIME 7381.1 LOAD: AVG 0.330101 MAX 0.362362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7381.1 LOAD: AVG 0.330101 MAX 0.362362 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7381.1 LOAD: AVG 0.330101 MAX 0.349634 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7381.11 LDB: =============== DONE WITH MIGRATION ================ 7381.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 39451000 168.161 499.52 479.176 499.52 -97.8282 93.2464 479.176 93.2464 -341.708 GPRESSURE: 39451000 171.062 377.973 419.498 396.172 -127.56 61.1638 397.566 -22.1633 -260.641 PRESSAVG: 39451000 11.1515 61.8335 41.1336 61.8335 -37.6088 57.2838 41.1336 57.2838 -2.39293 GPRESSAVG: 39451000 11.7529 63.1687 42.2063 62.159 -35.5134 56.368 40.673 58.2566 -2.7433 TIMING: 39451000 CPU: 7383.45, 0.0098796/step Wall: 7383.45, 0.0098796/step, 28.95 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39451000 1915.5403 10456.6284 6814.6119 96.5071 -80958.6451 393.6123 0.0000 0.0000 24478.5060 -36803.2390 311.0760 -61281.7450 -36628.5178 310.7794 -90.4583 -72.3797 350891.0823 -9.6168 -8.8346 PRESSURE: 39451500 410.473 -265.372 -4.92366 -265.372 579.355 100.547 -4.92366 100.547 227.625 GPRESSURE: 39451500 593.588 -283.297 134.698 -188.004 487.841 91.4327 56.8304 8.29597 205.554 PRESSAVG: 39451500 -4.18238 -4.02171 39.0067 -4.02171 -6.90641 27.9289 39.0067 27.9289 -11.5239 GPRESSAVG: 39451500 -4.73872 -2.55362 37.9333 -4.20852 -7.1924 29.4957 37.7862 24.8303 -11.8259 TIMING: 39451500 CPU: 7388.36, 0.00982654/step Wall: 7388.36, 0.00982654/step, 28.7931 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39451500 1898.8795 10523.4237 6939.9953 91.0737 -81468.9748 798.9525 0.0000 0.0000 24666.1775 -36550.4727 313.4610 -61216.6501 -36374.6251 310.9050 405.8178 428.9945 349870.2076 -7.5376 -7.9190 PRESSURE: 39452000 -269.765 -5.20991 -375.474 -5.20991 261.905 41.822 -375.474 41.822 184.119 GPRESSURE: 39452000 -102.661 -21.366 -179.744 44.141 172.943 -28.0257 -260.192 105.234 185.141 PRESSAVG: 39452000 19.6876 61.2145 42.5778 61.2145 -32.4505 -53.1332 42.5778 -53.1332 1.14425 GPRESSAVG: 39452000 20.6193 62.029 43.7313 63.6657 -33.5783 -53.235 41.5861 -51.9709 1.15196 TIMING: 39452000 CPU: 7393.28, 0.00982802/step Wall: 7393.28, 0.00982803/step, 28.7961 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39452000 2031.1677 10492.5258 6955.4411 100.7355 -81099.4443 555.6609 0.0000 0.0000 24620.5719 -36343.3414 312.8814 -60963.9133 -36165.8620 313.6602 58.7530 85.1411 349219.5817 -3.8729 -3.9357 LDB: ============= START OF LOAD BALANCING ============== 7396.45 LDB: ============== END OF LOAD BALANCING =============== 7396.45 LDB: =============== DONE WITH MIGRATION ================ 7396.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7396.84 LDB: Largest compute 2466 load 0.043026 is 13.0% of average load 0.330354 LDB: Average compute 0.012479 is 3.8% of average load 0.330354 LDB: TIME 7396.85 LOAD: AVG 0.330354 MAX 0.352956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7396.85 LOAD: AVG 0.330354 MAX 0.352956 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7396.85 LOAD: AVG 0.330354 MAX 0.349538 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7396.85 LDB: =============== DONE WITH MIGRATION ================ 7396.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 39452500 -132.312 93.7766 54.2555 93.7766 42.6873 269.885 54.2555 269.885 -611.6 GPRESSURE: 39452500 -142.25 183.914 76.0665 56.8026 103.067 121.387 -32.1086 247.211 -569.733 PRESSAVG: 39452500 7.65152 -41.6578 19.7465 -41.6578 31.5796 25.0259 19.7465 25.0259 6.06007 GPRESSAVG: 39452500 6.7423 -39.3911 18.8315 -40.7971 31.1307 26.5871 18.6674 24.7458 6.44346 TIMING: 39452500 CPU: 7398.18, 0.00980584/step Wall: 7398.18, 0.00980584/step, 28.7298 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39452500 1937.5600 10494.5247 6963.3943 91.9508 -81135.6054 373.0804 0.0000 0.0000 24582.7749 -36692.3202 312.4011 -61275.0951 -36517.9976 313.0487 -233.7415 -202.9720 349820.3188 15.0971 14.7722 PRESSURE: 39453000 -209.976 122.93 -18.7077 122.93 449.089 18.4263 -18.7077 18.4263 408.035 GPRESSURE: 39453000 -102.187 39.2426 -56.9014 66.2833 375.963 -94.9223 -11.5477 343.036 465.973 PRESSAVG: 39453000 -13.6664 16.366 3.21395 16.366 44.0251 -37.6609 3.21395 -37.6609 -22.2702 GPRESSAVG: 39453000 -13.2172 16.7885 3.36414 17.7048 42.9508 -37.6698 4.979 -37.011 -23.2186 TIMING: 39453000 CPU: 7403.13, 0.00989955/step Wall: 7403.13, 0.00989955/step, 29.0029 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39453000 1925.7192 10304.8622 6899.1466 92.1728 -81273.5766 548.7582 0.0000 0.0000 24442.9931 -37059.9245 310.6247 -61502.9176 -36886.8167 311.6712 215.7161 246.5832 348716.4013 2.6961 2.1717 PRESSURE: 39453500 141.564 -105.131 -71.8068 -105.131 -511.663 62.5579 -71.8068 62.5579 -14.9837 GPRESSURE: 39453500 227.387 -102.645 -233.141 -253.346 -428.734 133.592 295.042 71.5385 -132.07 PRESSAVG: 39453500 22.3718 -33.0023 12.3978 -33.0023 -52.5528 10.8478 12.3978 10.8478 37.197 GPRESSAVG: 39453500 23.1426 -32.9436 12.6206 -33.31 -53.4699 9.06495 15.2233 10.4599 37.8462 TIMING: 39453500 CPU: 7408.05, 0.00983445/step Wall: 7408.05, 0.00983445/step, 28.8108 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39453500 1888.7901 10388.0017 6847.0208 97.0205 -81430.4935 511.0605 0.0000 0.0000 24470.0114 -37228.5887 310.9681 -61698.6001 -37068.4217 309.7131 -128.3611 -111.1389 350359.8683 2.3387 2.5063 LDB: ============= START OF LOAD BALANCING ============== 7412.22 LDB: ============== END OF LOAD BALANCING =============== 7412.22 LDB: =============== DONE WITH MIGRATION ================ 7412.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7412.62 LDB: Largest compute 2466 load 0.043631 is 13.2% of average load 0.331338 LDB: Average compute 0.012498 is 3.8% of average load 0.331338 LDB: TIME 7412.62 LOAD: AVG 0.331338 MAX 0.360297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7412.62 LOAD: AVG 0.331338 MAX 0.360297 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7412.63 LOAD: AVG 0.331338 MAX 0.350715 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7412.63 LDB: =============== DONE WITH MIGRATION ================ 7412.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39454000 476.437 -112.549 -90.1164 -112.549 -264.014 36.708 -90.1164 36.708 9.62697 GPRESSURE: 39454000 343.916 -100.01 -153.804 -160.741 -78.8969 -116.469 -159.671 133.909 20.3662 PRESSAVG: 39454000 15.7856 -47.3108 27.7156 -47.3108 14.0021 17.419 27.7156 17.419 15.319 GPRESSAVG: 39454000 14.4391 -48.6379 28.8904 -45.2229 14.3865 17.1769 25.8011 18.739 14.5404 TIMING: 39454000 CPU: 7412.99, 0.00988206/step Wall: 7412.99, 0.00988206/step, 28.9489 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39454000 1827.2170 10490.0607 6875.3396 93.5497 -81316.9956 498.8300 0.0000 0.0000 24331.8583 -37200.1402 309.2124 -61531.9985 -37025.4281 309.6654 74.0167 95.1284 349085.9065 15.0356 14.4553 PRESSURE: 39454500 2.67761 593.632 -146.876 593.632 -925.879 -221.633 -146.876 -221.633 -171.001 GPRESSURE: 39454500 -152.071 775.601 -202.997 478.973 -672.391 -125.866 -136.309 -265.701 -218.634 PRESSAVG: 39454500 74.4437 -32.6906 2.73433 -32.6906 -81.1984 -91.8834 2.73433 -91.8834 8.91077 GPRESSAVG: 39454500 74.8748 -33.7288 1.46002 -32.3245 -82.1511 -90.6092 5.16074 -91.5066 9.86792 TIMING: 39454500 CPU: 7417.86, 0.00975199/step Wall: 7417.86, 0.00975198/step, 28.5665 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39454500 1871.8935 10416.3126 6853.6405 79.7823 -81262.1080 523.8426 0.0000 0.0000 24332.8991 -37183.7373 309.2256 -61516.6364 -37003.2158 309.0942 -364.7342 -347.6988 348926.7577 0.7187 0.8639 PRESSURE: 39455000 180.651 0.64802 -232.376 0.64802 -272.066 18.4154 -232.376 18.4154 489.46 GPRESSURE: 39455000 180.825 -46.9473 -312.073 -79.0195 -106.508 -75.6666 -218.837 0.606707 406.599 PRESSAVG: 39455000 -2.27434 -10.0048 -9.62962 -10.0048 -12.015 -0.867964 -9.62962 -0.867964 5.97623 GPRESSAVG: 39455000 -1.08789 -10.6468 -10.0568 -10.5611 -11.9168 -2.37929 -8.50278 -2.98102 6.1406 TIMING: 39455000 CPU: 7422.78, 0.00983945/step Wall: 7422.78, 0.00983945/step, 28.8214 hours remaining, 3842.250000 MB of memory 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 1871.3762 10558.8477 6913.3574 82.2966 -81099.0844 587.3623 0.0000 0.0000 24417.8222 -36668.0221 310.3049 -61085.8443 -36491.9485 311.0994 132.6815 160.3054 349908.8796 -2.7710 -2.2880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39455000 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 LDB: ============= START OF LOAD BALANCING ============== 7427.95 LDB: ============== END OF LOAD BALANCING =============== 7427.95 LDB: =============== DONE WITH MIGRATION ================ 7427.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7428.35 LDB: Largest compute 2620 load 0.039476 is 12.0% of average load 0.329239 LDB: Average compute 0.012487 is 3.8% of average load 0.329239 LDB: TIME 7428.35 LOAD: AVG 0.329239 MAX 0.358989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7428.36 LOAD: AVG 0.329239 MAX 0.358989 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7428.36 LOAD: AVG 0.329239 MAX 0.34884 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7428.36 LDB: =============== DONE WITH MIGRATION ================ 7428.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39455500 -274.93 255.182 280.485 255.182 173.935 -156.176 280.485 -156.176 -143.456 GPRESSURE: 39455500 -295.108 112.296 137.335 238.232 173.748 -188.359 199.358 -263.915 -50.4556 PRESSAVG: 39455500 42.3841 79.4019 -27.3799 79.4019 1.95033 12.6856 -27.3799 12.6856 26.9115 GPRESSAVG: 39455500 45.0542 81.0171 -26.9505 79.9233 1.09308 11.7267 -27.6963 9.80452 27.6844 TIMING: 39455500 CPU: 7427.76, 0.0099458/step Wall: 7427.76, 0.0099458/step, 29.1315 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39455500 1880.8947 10448.0538 6912.2208 89.6930 -81215.5159 548.2917 0.0000 0.0000 24570.1478 -36766.2141 312.2406 -61336.3619 -36582.3905 312.1092 -81.4839 -57.2720 349280.2252 23.7486 24.6106 PRESSURE: 39456000 -188.961 -307.182 139.128 -307.182 -2.62479 -65.8684 139.128 -65.8684 223.07 GPRESSURE: 39456000 -180.689 -230.196 227.555 -257.21 64.9286 12.0856 134.133 -2.69107 208.843 PRESSAVG: 39456000 3.44901 6.56758 -30.1761 6.56758 -36.5213 9.24826 -30.1761 9.24826 -20.2433 GPRESSAVG: 39456000 3.312 6.40822 -29.3741 6.77368 -34.8505 7.88426 -28.6836 10.1941 -20.8338 TIMING: 39456000 CPU: 7432.67, 0.0098274/step Wall: 7432.67, 0.0098274/step, 28.7834 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39456000 1925.8061 10407.5736 6895.8735 93.5235 -81373.9236 606.2884 0.0000 0.0000 24469.0748 -36975.7837 310.9562 -61444.8585 -36800.9081 310.5334 10.4948 31.0275 348895.1561 -17.7719 -17.4574 PRESSURE: 39456500 314.289 160.734 422.034 160.734 144.916 -148.483 422.034 -148.483 -254.489 GPRESSURE: 39456500 379.405 69.6317 551.913 65.7471 220.969 -64.235 349.69 -218.481 -267.167 PRESSAVG: 39456500 31.0301 -8.79303 -24.341 -8.79303 -10.0153 -38.6363 -24.341 -38.6363 -24.5571 GPRESSAVG: 39456500 31.4287 -8.75855 -24.2369 -8.04683 -10.0078 -37.1095 -23.9343 -38.8826 -24.967 TIMING: 39456500 CPU: 7437.59, 0.00984941/step Wall: 7437.59, 0.00984941/step, 28.8465 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39456500 1864.4898 10420.1968 6916.3461 82.1723 -81350.7455 616.4672 0.0000 0.0000 24171.2156 -37279.8578 307.1710 -61451.0734 -37098.0624 310.7691 68.2384 111.0688 350822.9154 -1.1808 -1.1820 LDB: ============= START OF LOAD BALANCING ============== 7443.74 LDB: ============== END OF LOAD BALANCING =============== 7443.74 LDB: =============== DONE WITH MIGRATION ================ 7443.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7444.13 LDB: Largest compute 2613 load 0.039575 is 12.0% of average load 0.330037 LDB: Average compute 0.012478 is 3.8% of average load 0.330037 LDB: TIME 7444.14 LOAD: AVG 0.330037 MAX 0.367449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7444.14 LOAD: AVG 0.330037 MAX 0.367449 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7444.14 LOAD: AVG 0.330037 MAX 0.349236 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7444.14 LDB: =============== DONE WITH MIGRATION ================ 7444.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 39457000 317.316 -346.468 199.595 -346.468 148.981 -105.679 199.595 -105.679 -250.518 GPRESSURE: 39457000 282.512 -269.053 125.612 -173.113 111.143 -297.308 179.43 -4.75884 -135.228 PRESSAVG: 39457000 -19.239 -6.93878 -13.566 -6.93878 -3.7254 52.7117 -13.566 52.7117 -26.1105 GPRESSAVG: 39457000 -18.713 -4.67846 -11.9811 -6.03386 -3.81438 53.791 -11.139 54.4559 -25.906 TIMING: 39457000 CPU: 7442.54, 0.00989946/step Wall: 7442.54, 0.00989946/step, 28.9917 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39457000 1893.4625 10343.8654 6830.2948 88.4592 -81306.2316 531.2337 0.0000 0.0000 24403.6328 -37215.2832 310.1245 -61618.9159 -37039.1661 308.5624 71.9267 86.1425 350254.2347 -16.3583 -16.1445 PRESSURE: 39457500 165.525 -157.257 -227.171 -157.257 -488.936 -76.2575 -227.171 -76.2575 -292.607 GPRESSURE: 39457500 38.0166 -368.555 -279.052 -201.63 -361.82 -69.7744 -431.334 -51.2088 -205.899 PRESSAVG: 39457500 33.1319 -6.52802 13.0595 -6.52802 -11.6128 3.49882 13.0595 3.49882 12.2971 GPRESSAVG: 39457500 34.6559 -9.31279 12.4387 -6.06957 -13.3645 2.94053 13.9804 2.99597 12.4196 TIMING: 39457500 CPU: 7447.41, 0.00973773/step Wall: 7447.41, 0.00973773/step, 28.5167 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39457500 1908.4093 10458.1722 6840.5297 84.3316 -81304.2853 484.0268 0.0000 0.0000 24391.7208 -37137.0950 309.9732 -61528.8158 -36967.6590 309.0930 -205.3394 -176.5675 350345.3435 11.2721 11.2370 PRESSURE: 39458000 -143.593 96.3115 -209.421 96.3115 -245.803 256.981 -209.421 256.981 184.513 GPRESSURE: 39458000 -61.6784 205.359 -108.277 153.013 -327.329 195.513 -89.9023 310.724 236.824 PRESSAVG: 39458000 32.5804 32.3866 -25.3429 32.3866 -26.636 7.8833 -25.3429 7.8833 37.1717 GPRESSAVG: 39458000 31.8473 32.7706 -25.9381 32.2256 -26.7112 8.03861 -25.6922 7.38187 36.6938 TIMING: 39458000 CPU: 7452.34, 0.00986051/step Wall: 7452.34, 0.00986051/step, 28.8749 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39458000 1923.6801 10463.4650 6914.9596 87.9646 -81438.4063 539.7704 0.0000 0.0000 24585.0334 -36923.5332 312.4298 -61508.5666 -36735.8292 310.2892 -68.2942 -50.7276 349881.9637 14.3720 13.9433 PRESSURE: 39458500 257.699 80.688 130.975 80.688 472.109 22.9022 130.975 22.9022 20.7336 GPRESSURE: 39458500 346.423 111.213 128.686 1.60014 449.989 250.493 14.1043 -137.806 67.9958 PRESSAVG: 39458500 26.5502 13.8353 -72.8778 13.8353 -17.4114 6.88365 -72.8778 6.88365 0.418595 GPRESSAVG: 39458500 26.1697 12.1695 -73.5602 11.8831 -18.0418 6.5448 -72.2198 5.94299 1.01615 TIMING: 39458500 CPU: 7457.29, 0.00988642/step Wall: 7457.29, 0.00988642/step, 28.9494 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39458500 1923.3320 10465.7955 6909.4894 89.2882 -81316.3777 587.6756 0.0000 0.0000 24237.4448 -37103.3521 308.0126 -61340.7969 -36930.6576 311.5764 250.1805 288.1357 348948.1418 3.1858 3.0480 LDB: ============= START OF LOAD BALANCING ============== 7459.48 LDB: ============== END OF LOAD BALANCING =============== 7459.48 LDB: =============== DONE WITH MIGRATION ================ 7459.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7459.87 LDB: Largest compute 2514 load 0.040817 is 12.4% of average load 0.329410 LDB: Average compute 0.012493 is 3.8% of average load 0.329410 LDB: TIME 7459.88 LOAD: AVG 0.32941 MAX 0.359323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7459.88 LOAD: AVG 0.32941 MAX 0.359323 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7459.88 LOAD: AVG 0.32941 MAX 0.349021 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7459.88 LDB: =============== DONE WITH MIGRATION ================ 7459.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39459000 326.088 -153.464 39.7585 -153.464 -200.39 29.3206 39.7585 29.3206 -35.2882 GPRESSURE: 39459000 203.669 -101.17 -106.397 -113.35 -73.1058 -131.814 -0.27745 44.7723 -38.9298 PRESSAVG: 39459000 91.2139 -25.7943 -36.2444 -25.7943 -57.3309 91.3585 -36.2444 91.3585 10.1673 GPRESSAVG: 39459000 91.167 -23.262 -36.723 -26.444 -58.9149 90.2638 -34.9762 90.3797 10.1044 TIMING: 39459000 CPU: 7462.19, 0.00981527/step Wall: 7462.19, 0.00981527/step, 28.7397 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39459000 1896.1411 10516.9621 6908.5442 79.7984 -81724.6602 753.6333 0.0000 0.0000 24428.1945 -37141.3867 310.4367 -61569.5812 -36974.3527 310.5940 30.1368 30.5446 349293.7636 14.6834 14.1188 PRESSURE: 39459500 106.307 203.953 -333.18 203.953 171.004 417.693 -333.18 417.693 203.042 GPRESSURE: 39459500 165.705 134.433 -451.846 63.4226 143.975 463.995 -243.795 321.787 266.792 PRESSAVG: 39459500 3.5159 34.9609 -53.4211 34.9609 68.3398 21.3756 -53.4211 21.3756 -10.5023 GPRESSAVG: 39459500 3.32685 34.5457 -52.5834 35.9138 67.7599 20.6891 -52.8988 23.9937 -10.8512 TIMING: 39459500 CPU: 7467.04, 0.00969548/step Wall: 7467.04, 0.00969548/step, 28.3876 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39459500 1890.2841 10334.4361 6906.7449 80.4832 -81509.7439 703.3502 0.0000 0.0000 24540.8569 -37053.5885 311.8684 -61594.4455 -36873.2204 311.1550 160.1177 192.1574 350718.7439 20.4512 20.0785 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 -160.574 -8.53606 92.2228 -8.53606 -324.109 184.684 92.2228 184.684 -188.104 GPRESSURE: 39460000 -56.1508 -148.401 208.377 -177.804 -395.97 233.946 -13.611 28.3001 -155.583 PRESSAVG: 39460000 68.0046 -12.9327 -47.1313 -12.9327 -28.4896 59.3566 -47.1313 59.3566 -16.3425 GPRESSAVG: 39460000 68.372 -14.9441 -45.7193 -13.3132 -27.0629 61.3446 -46.3155 57.0224 -16.9866 TIMING: 39460000 CPU: 7471.97, 0.00985718/step Wall: 7471.97, 0.00985718/step, 28.8596 hours remaining, 3842.250000 MB of memory 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 1905.2992 10266.6849 6912.8276 85.7529 -81398.3080 598.8719 0.0000 0.0000 24501.2321 -37127.6394 311.3648 -61628.8715 -36937.5404 310.2628 -224.2622 -202.5681 348873.7512 7.7242 8.1075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39460000 LDB: ============= START OF LOAD BALANCING ============== 7475.15 LDB: ============== END OF LOAD BALANCING =============== 7475.15 LDB: =============== DONE WITH MIGRATION ================ 7475.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7475.54 LDB: Largest compute 2514 load 0.043780 is 13.2% of average load 0.331562 LDB: Average compute 0.012550 is 3.8% of average load 0.331562 LDB: TIME 7475.55 LOAD: AVG 0.331562 MAX 0.36733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7475.55 LOAD: AVG 0.331562 MAX 0.36733 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7475.55 LOAD: AVG 0.331562 MAX 0.351086 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7475.55 LDB: =============== DONE WITH MIGRATION ================ 7475.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 39460500 -392.473 157.241 -193.931 157.241 -703.372 178.293 -193.931 178.293 91.8688 GPRESSURE: 39460500 -303.969 251.583 -15.1738 41.1438 -645.24 247.896 -135.868 4.79642 62.464 PRESSAVG: 39460500 1.04177 -21.8004 28.1493 -21.8004 42.7424 28.8505 28.1493 28.8505 34.5218 GPRESSAVG: 39460500 1.26096 -22.2499 26.8132 -21.7181 42.3672 27.6883 28.2947 28.5779 35.3412 TIMING: 39460500 CPU: 7476.89, 0.00984342/step Wall: 7476.89, 0.00984342/step, 28.818 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39460500 1960.0446 10309.8489 6849.2756 113.3793 -81194.1628 549.9712 0.0000 0.0000 24532.3930 -36879.2501 311.7608 -61411.6432 -36702.5208 311.1333 -334.6586 -295.5818 351151.6238 26.1020 26.3231 PRESSURE: 39461000 36.6737 -376.51 -70.4584 -376.51 427.015 -174.454 -70.4584 -174.454 -320.389 GPRESSURE: 39461000 23.0973 -207.369 -263.023 -444.454 535.726 -261.428 31.144 -341.353 -321.051 PRESSAVG: 39461000 18.7783 9.77666 0.751183 9.77666 39.091 10.1284 0.751183 10.1284 -25.899 GPRESSAVG: 39461000 19.801 10.0835 0.568857 9.79157 39.8447 12.225 0.258258 8.40026 -26.0172 TIMING: 39461000 CPU: 7481.79, 0.00979565/step Wall: 7481.79, 0.00979566/step, 28.6768 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39461000 1876.6423 10253.0716 6825.3597 91.3062 -81576.3943 704.4675 0.0000 0.0000 24549.4455 -37276.1015 311.9775 -61825.5470 -37084.6152 310.0095 47.7666 79.2573 350108.5687 10.6568 11.2095 PRESSURE: 39461500 -66.317 357.445 49.3038 357.445 87.9925 495.592 49.3038 495.592 -465.237 GPRESSURE: 39461500 -181.335 243.465 222.382 145.115 104.031 417.146 -58.6945 584.756 -389.896 PRESSAVG: 39461500 2.80357 5.42893 90.7798 5.42893 -12.555 65.942 90.7798 65.942 -6.33439 GPRESSAVG: 39461500 2.17446 4.61727 91.1295 4.69433 -13.6497 66.504 90.5611 66.4478 -4.61458 TIMING: 39461500 CPU: 7486.68, 0.009789/step Wall: 7486.68, 0.009789/step, 28.6559 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39461500 1895.6326 10481.4374 6871.1005 109.9567 -81387.7216 548.9995 0.0000 0.0000 24246.6631 -37233.9317 308.1298 -61480.5949 -37052.9651 309.7100 -147.8538 -155.7335 351081.6360 -5.3619 -5.3633 LDB: ============= START OF LOAD BALANCING ============== 7490.83 LDB: ============== END OF LOAD BALANCING =============== 7490.83 LDB: =============== DONE WITH MIGRATION ================ 7490.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7491.22 LDB: Largest compute 100 load 0.041404 is 12.5% of average load 0.330603 LDB: Average compute 0.012452 is 3.8% of average load 0.330603 LDB: TIME 7491.23 LOAD: AVG 0.330603 MAX 0.357642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7491.23 LOAD: AVG 0.330603 MAX 0.357642 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7491.23 LOAD: AVG 0.330603 MAX 0.349736 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7491.23 LDB: =============== DONE WITH MIGRATION ================ 7491.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 39462000 195.048 19.8871 331.429 19.8871 -112.167 515.661 331.429 515.661 109.318 GPRESSURE: 39462000 94.5157 85.5732 417.727 -62.5101 -30.8957 528.569 221.094 615.243 158.787 PRESSAVG: 39462000 43.9606 -35.7811 60.2232 -35.7811 -17.6902 18.1826 60.2232 18.1826 1.63745 GPRESSAVG: 39462000 42.4089 -33.5059 61.5609 -35.2561 -16.2137 17.1485 58.419 20.487 1.78144 TIMING: 39462000 CPU: 7491.59, 0.0098098/step Wall: 7491.59, 0.0098098/step, 28.7155 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39462000 1952.0687 10540.9795 6903.1929 93.4547 -81445.5906 497.7040 0.0000 0.0000 24379.6662 -37078.5245 309.8200 -61458.1907 -36901.9722 310.2295 64.0660 74.1357 349258.7142 9.3026 9.3256 PRESSURE: 39462500 -217.615 -170.795 12.3983 -170.795 -31.0822 -212.445 12.3983 -212.445 137.818 GPRESSURE: 39462500 -261.627 -75.528 56.5153 -136.281 -60.6204 -78.5768 112.468 -214.035 253.988 PRESSAVG: 39462500 -18.7955 -14.176 -16.8079 -14.176 42.65 -1.40495 -16.8079 -1.40495 -8.21625 GPRESSAVG: 39462500 -16.8213 -13.2375 -17.0511 -14.5977 42.3801 -2.22552 -16.7324 -2.23363 -9.06759 TIMING: 39462500 CPU: 7496.52, 0.00985174/step Wall: 7496.52, 0.00985174/step, 28.8369 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39462500 1932.0575 10472.3924 6874.0153 90.3434 -81229.7218 321.5707 0.0000 0.0000 24300.4741 -37238.8684 308.8136 -61539.3425 -37058.3983 310.1216 -36.9599 -22.7533 350471.1304 5.2127 5.4971 PRESSURE: 39463000 -83.9313 25.7027 -178.983 25.7027 307.121 171.514 -178.983 171.514 349.079 GPRESSURE: 39463000 -49.2274 262.946 -80.2699 -52.9318 398.244 121.675 -232.723 1.38386 200.521 PRESSAVG: 39463000 85.1043 27.0138 -11.312 27.0138 29.9741 22.7908 -11.312 22.7908 -1.26023 GPRESSAVG: 39463000 83.1924 29.6477 -10.5632 26.4503 31.4527 23.7592 -10.5287 22.1884 -1.20161 TIMING: 39463000 CPU: 7501.45, 0.00987084/step Wall: 7501.45, 0.00987084/step, 28.8914 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39463000 1933.1404 10527.9521 6861.8728 84.2154 -81621.9402 673.0507 0.0000 0.0000 24377.6304 -37164.0784 309.7941 -61541.7088 -36983.4467 310.1814 190.7563 183.1793 349454.5967 37.9394 37.8145 LDB: ============= START OF LOAD BALANCING ============== 7506.58 LDB: ============== END OF LOAD BALANCING =============== 7506.58 LDB: =============== DONE WITH MIGRATION ================ 7506.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7506.97 LDB: Largest compute 2465 load 0.040122 is 12.1% of average load 0.330412 LDB: Average compute 0.012505 is 3.8% of average load 0.330412 LDB: TIME 7506.98 LOAD: AVG 0.330412 MAX 0.362441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7506.98 LOAD: AVG 0.330412 MAX 0.362441 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7506.98 LOAD: AVG 0.330412 MAX 0.350058 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7506.99 LDB: =============== DONE WITH MIGRATION ================ 7506.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39463500 -259.316 -218.16 431.27 -218.16 -291.374 108.696 431.27 108.696 -431.507 GPRESSURE: 39463500 -43.6508 -252.286 458.646 -112.223 -396.818 -18.0776 171.715 -117.392 -402.417 PRESSAVG: 39463500 -21.2757 -59.8493 14.0366 -59.8493 45.5838 25.6621 14.0366 25.6621 -5.05471 GPRESSAVG: 39463500 -20.0435 -61.7375 13.166 -58.8084 44.9799 23.9206 14.83 26.5876 -5.01841 TIMING: 39463500 CPU: 7506.37, 0.00982942/step Wall: 7506.37, 0.00982942/step, 28.7688 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39463500 1936.2908 10514.2420 6885.6778 81.1633 -81362.5196 381.0689 0.0000 0.0000 24601.7375 -36962.3393 312.6421 -61564.0768 -36778.4842 310.9766 -327.3988 -280.9622 350302.9858 6.4178 6.6393 PRESSURE: 39464000 161.321 99.0756 234.008 99.0756 173.591 180.878 234.008 180.878 218.901 GPRESSURE: 39464000 193.336 18.0162 66.4983 -5.15193 146.373 220.545 231.447 138.244 276.774 PRESSAVG: 39464000 -3.05817 -49.762 63.6998 -49.762 -37.6582 -1.49839 63.6998 -1.49839 -6.73532 GPRESSAVG: 39464000 -3.10076 -49.068 63.8795 -48.3139 -38.0822 -6.87617e-05 62.4635 -0.479439 -7.7165 TIMING: 39464000 CPU: 7511.23, 0.00973576/step Wall: 7511.23, 0.00973576/step, 28.4933 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39464000 1905.1890 10364.2917 6858.5779 86.0028 -81599.4057 736.4497 0.0000 0.0000 24462.8704 -37186.0240 310.8773 -61648.8944 -37004.7849 310.9629 184.6044 205.4943 350608.4526 -15.8172 -16.2998 PRESSURE: 39464500 70.868 314.336 162.138 314.336 -476.633 208.894 162.138 208.894 -550.518 GPRESSURE: 39464500 -54.9803 344.378 312.101 293.232 -395.25 212.455 112.185 214.983 -460.114 PRESSAVG: 39464500 39.9676 -44.1448 -15.6542 -44.1448 25.5057 51.3317 -15.6542 51.3317 -0.0674141 GPRESSAVG: 39464500 39.5751 -43.8414 -14.5215 -44.503 25.541 51.5859 -16.0537 49.0827 2.13084 TIMING: 39464500 CPU: 7516.12, 0.00976424/step Wall: 7516.12, 0.00976424/step, 28.5753 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39464500 1947.2420 10373.3747 6843.5978 79.5964 -81574.6079 647.7333 0.0000 0.0000 24262.3329 -37420.7309 308.3289 -61683.0638 -37243.9636 310.1844 -318.7608 -303.4480 351251.1452 21.8020 22.4156 LDB: ============= START OF LOAD BALANCING ============== 7522.21 LDB: ============== END OF LOAD BALANCING =============== 7522.21 LDB: =============== DONE WITH MIGRATION ================ 7522.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7522.6 LDB: Largest compute 2465 load 0.042320 is 12.8% of average load 0.329751 LDB: Average compute 0.012483 is 3.8% of average load 0.329751 LDB: TIME 7522.6 LOAD: AVG 0.329751 MAX 0.356536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7522.61 LOAD: AVG 0.329751 MAX 0.356536 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7522.61 LOAD: AVG 0.329751 MAX 0.349133 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7522.61 LDB: =============== DONE WITH MIGRATION ================ 7522.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39465000 447.31 -173.439 -140.914 -173.439 70.4925 -37.7095 -140.914 -37.7095 316.484 GPRESSURE: 39465000 534.047 -385.127 -334.125 -140.526 12.8431 134.897 84.3597 130.867 389.172 PRESSAVG: 39465000 29.1342 -10.6502 -32.3049 -10.6502 -5.26491 -2.53978 -32.3049 -2.53978 2.67674 GPRESSAVG: 39465000 29.7796 -11.1439 -32.1334 -9.38499 -5.08978 -3.79551 -32.5376 -1.20764 3.34223 TIMING: 39465000 CPU: 7521.01, 0.00979104/step Wall: 7521.01, 0.00979104/step, 28.6524 hours remaining, 3842.250000 MB of memory 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 1963.7209 10444.5930 6850.8201 79.1169 -81419.3924 626.1655 0.0000 0.0000 24433.1296 -37021.8463 310.4994 -61454.9759 -36842.7341 309.9721 278.0956 312.0209 350760.9457 8.8487 9.3440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39465000 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: 39465500 -316.554 23.0217 -211.302 23.0217 -376.108 196.636 -211.302 196.636 -268.68 GPRESSURE: 39465500 -142.705 113.669 -396.374 1.55077 -386.869 55.557 -128.636 171.342 -335.666 PRESSAVG: 39465500 -4.10283 15.8891 -9.45706 15.8891 -38.356 -57.9944 -9.45706 -57.9944 -4.96962 GPRESSAVG: 39465500 -5.01677 16.656 -9.23834 13.5852 -34.9897 -58.5227 -8.99292 -58.7804 -6.10482 TIMING: 39465500 CPU: 7525.94, 0.0098503/step Wall: 7525.94, 0.0098503/step, 28.8244 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39465500 1896.8723 10425.0106 6822.0513 92.1998 -81320.1467 625.8644 0.0000 0.0000 24402.0156 -37056.1329 310.1040 -61458.1485 -36884.3660 310.2181 -320.4475 -288.4130 351574.7364 -15.8095 -15.3704 PRESSURE: 39466000 -62.0159 112.212 -10.8775 112.212 -301.456 11.3091 -10.8775 11.3091 -353.499 GPRESSURE: 39466000 -23.7323 88.5116 -30.3738 137.44 -164.994 43.0493 -1.31035 -142.146 -466.761 PRESSAVG: 39466000 -33.6083 5.9092 -40.8613 5.9092 40.9896 33.2544 -40.8613 33.2544 14.0478 GPRESSAVG: 39466000 -33.3637 4.97515 -40.1447 7.33895 39.649 32.7993 -42.1696 33.8062 15.1796 TIMING: 39466000 CPU: 7530.83, 0.00978075/step Wall: 7530.83, 0.00978076/step, 28.6196 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39466000 1968.2372 10351.3311 6875.9407 99.1970 -81371.2358 537.1280 0.0000 0.0000 24563.9468 -36975.4550 312.1618 -61539.4018 -36795.7658 310.9481 -238.9903 -218.4958 350518.4006 7.1430 7.1550 PRESSURE: 39466500 447.888 323.972 -53.0432 323.972 38.4648 100.093 -53.0432 100.093 365.661 GPRESSURE: 39466500 342.364 312.578 -225.526 217.257 159.854 90.4149 205.533 14.9657 333.253 PRESSAVG: 39466500 -56.6497 34.8708 -11.9067 34.8708 44.0559 12.5836 -11.9067 12.5836 -22.6273 GPRESSAVG: 39466500 -57.9577 34.5498 -13.2365 31.3918 45.1519 11.961 -11.6127 12.6291 -21.124 TIMING: 39466500 CPU: 7535.74, 0.00983122/step Wall: 7535.74, 0.00983122/step, 28.7659 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39466500 1892.9335 10576.3748 6866.7799 86.1739 -81182.4378 637.1072 0.0000 0.0000 24187.0089 -36936.0596 307.3717 -61123.0685 -36769.3116 310.9344 284.0048 278.4903 351199.0898 -11.7404 -11.3099 LDB: ============= START OF LOAD BALANCING ============== 7537.93 LDB: ============== END OF LOAD BALANCING =============== 7537.93 LDB: =============== DONE WITH MIGRATION ================ 7537.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7538.33 LDB: Largest compute 100 load 0.041423 is 12.6% of average load 0.329080 LDB: Average compute 0.012447 is 3.8% of average load 0.329080 LDB: TIME 7538.33 LOAD: AVG 0.32908 MAX 0.355881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7538.33 LOAD: AVG 0.32908 MAX 0.355881 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7538.33 LOAD: AVG 0.32908 MAX 0.348066 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7538.34 LDB: =============== DONE WITH MIGRATION ================ 7538.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 39467000 270.573 -4.46658 34.6122 -4.46658 209.348 -10.5023 34.6122 -10.5023 -116.042 GPRESSURE: 39467000 286.888 -49.657 -11.894 -110.303 229.805 130.427 -2.71574 -64.6773 -41.4231 PRESSAVG: 39467000 -25.6685 23.0242 -21.0009 23.0242 24.9124 11.9566 -21.0009 11.9566 25.4888 GPRESSAVG: 39467000 -25.933 24.7396 -21.0783 23.2909 25.0197 12.2069 -20.568 12.7373 25.9806 TIMING: 39467000 CPU: 7540.65, 0.00982155/step Wall: 7540.65, 0.00982155/step, 28.7362 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39467000 1849.1125 10446.6041 6932.1871 99.5653 -81439.3949 629.6511 0.0000 0.0000 24357.1521 -37125.1227 309.5339 -61482.2748 -36946.2177 310.1215 121.2926 158.4234 350584.6757 8.2443 8.3558 PRESSURE: 39467500 -313.357 -4.35378 -36.3451 -4.35378 -66.458 46.1316 -36.3451 46.1316 -441.389 GPRESSURE: 39467500 -186.613 -23.0909 5.04032 136.282 -82.0715 111.207 9.81581 249.113 -402.952 PRESSAVG: 39467500 -3.40408 41.3654 -48.0851 41.3654 37.178 -62.3042 -48.085 -62.3042 32.1262 GPRESSAVG: 39467500 -5.05172 41.3012 -49.1075 43.2098 35.6424 -62.6402 -47.7605 -60.5207 33.0992 TIMING: 39467500 CPU: 7545.52, 0.00973019/step Wall: 7545.52, 0.00973019/step, 28.4676 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39467500 1908.5208 10353.3147 6850.8544 78.0682 -81509.3268 722.5792 0.0000 0.0000 24399.0892 -37196.9003 310.0668 -61595.9895 -37013.4688 310.6664 -273.7347 -223.8787 351408.4188 21.9667 21.2299 PRESSURE: 39468000 -74.2206 -41.2431 -121.254 -41.2431 -430.824 229.479 -121.254 229.479 566.666 GPRESSURE: 39468000 -130.061 -27.1685 -182.861 -123.119 -207.278 60.245 -38.8154 320.449 495.253 PRESSAVG: 39468000 -28.2406 -0.220685 -16.9437 -0.220685 57.8378 -33.2225 -16.9437 -33.2225 -12.6585 GPRESSAVG: 39468000 -28.0392 1.08128 -17.0916 -3.91073 59.0375 -32.5998 -17.2835 -36.8788 -14.0528 TIMING: 39468000 CPU: 7550.43, 0.00982775/step Wall: 7550.43, 0.00982775/step, 28.7516 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39468000 1937.2169 10396.6950 6884.0719 84.3874 -81537.0982 679.0960 0.0000 0.0000 24378.7864 -37176.8447 309.8088 -61555.6311 -37008.6120 308.7587 20.5406 52.6378 349897.6878 5.6462 5.6485 LDB: ============= START OF LOAD BALANCING ============== 7553.61 LDB: ============== END OF LOAD BALANCING =============== 7553.61 LDB: =============== DONE WITH MIGRATION ================ 7553.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7554.01 LDB: Largest compute 100 load 0.042048 is 12.8% of average load 0.329669 LDB: Average compute 0.012435 is 3.8% of average load 0.329669 LDB: TIME 7554.01 LOAD: AVG 0.329669 MAX 0.355184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7554.02 LOAD: AVG 0.329669 MAX 0.355184 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7554.02 LOAD: AVG 0.329669 MAX 0.349168 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7554.02 LDB: =============== DONE WITH MIGRATION ================ 7554.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39468500 619.25 186.706 -107.951 186.706 169.253 37.2951 -107.951 37.2951 -151.175 GPRESSURE: 39468500 566.745 44.922 -107.851 143.382 251.886 16.3614 145.752 -92.9771 -112.708 PRESSAVG: 39468500 -4.68212 46.2956 -40.6861 46.2956 8.5605 6.12575 -40.6861 6.12575 -11.9236 GPRESSAVG: 39468500 -3.66917 45.4157 -40.0237 47.1835 9.79668 5.54824 -41.2539 8.38199 -11.6309 TIMING: 39468500 CPU: 7555.36, 0.00985951/step Wall: 7555.36, 0.00985951/step, 28.8432 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39468500 1901.8777 10607.3386 6935.8140 94.1357 -81686.6938 781.7848 0.0000 0.0000 24498.9512 -36866.7919 311.3359 -61365.7431 -36687.4354 310.4782 212.4427 235.3076 350984.1469 -2.6817 -1.8345 PRESSURE: 39469000 77.1492 23.7626 193.123 23.7626 -187.52 -115.594 193.123 -115.594 -248.352 GPRESSURE: 39469000 46.3109 -32.3254 39.1205 10.6926 -217.928 22.5743 203.665 -127.566 -191.286 PRESSAVG: 39469000 -5.97069 26.459 1.40544 26.459 55.1966 3.06931 1.40544 3.06931 -4.28525 GPRESSAVG: 39469000 -5.19286 28.6272 3.37308 27.0927 54.283 3.10958 -1.09075 3.45707 -3.28014 TIMING: 39469000 CPU: 7560.23, 0.00973514/step Wall: 7560.23, 0.00973514/step, 28.478 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39469000 1928.5956 10499.3815 6890.4078 92.3573 -81698.0773 769.7092 0.0000 0.0000 24507.8652 -37009.7607 311.4491 -61517.6259 -36828.6547 311.2567 -119.5741 -120.9677 349480.6256 14.9802 15.2700 PRESSURE: 39469500 -275.379 -81.8443 45.0994 -81.8443 97.9022 -51.4412 45.0994 -51.4412 -476.533 GPRESSURE: 39469500 -221.905 -74.1665 35.2026 -31.5465 85.5757 -84.7587 101.579 13.158 -466.948 PRESSAVG: 39469500 -4.16293 10.3275 1.98246 10.3275 36.4421 -8.88833 1.98246 -8.88833 17.4528 GPRESSAVG: 39469500 -5.80147 9.18333 3.19399 9.55131 36.0198 -8.522 2.3262 -7.99816 17.0009 TIMING: 39469500 CPU: 7565.13, 0.00979775/step Wall: 7565.13, 0.00979775/step, 28.6598 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39469500 1917.0502 10536.7942 6902.9786 98.7675 -81580.6611 843.6390 0.0000 0.0000 24383.9283 -36897.5032 309.8741 -61281.4316 -36720.7119 311.3275 -218.0033 -201.0925 349379.4122 16.5773 15.7398 LDB: ============= START OF LOAD BALANCING ============== 7569.28 LDB: ============== END OF LOAD BALANCING =============== 7569.28 LDB: =============== DONE WITH MIGRATION ================ 7569.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7569.67 LDB: Largest compute 100 load 0.043456 is 13.2% of average load 0.329570 LDB: Average compute 0.012483 is 3.8% of average load 0.329570 LDB: TIME 7569.67 LOAD: AVG 0.32957 MAX 0.36069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7569.67 LOAD: AVG 0.32957 MAX 0.36069 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7569.68 LOAD: AVG 0.32957 MAX 0.348856 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7569.68 LDB: =============== DONE WITH MIGRATION ================ 7569.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39470000 668.723 -125.168 -253.325 -125.168 321.025 -64.9956 -253.325 -64.9956 427.812 GPRESSURE: 39470000 901.953 -53.1938 -90.6486 -205.836 242.759 -197.501 -311.449 75.4027 298.209 PRESSAVG: 39470000 -21.1965 1.85126 47.391 1.85126 0.812228 -46.0609 47.391 -46.0609 18.6652 GPRESSAVG: 39470000 -19.9272 2.62503 48.147 0.376254 -0.0537563 -46.6034 47.2365 -46.3429 19.6909 TIMING: 39470000 CPU: 7570.03, 0.00980027/step Wall: 7570.03, 0.00980027/step, 28.6658 hours remaining, 3842.250000 MB of memory 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 1850.6835 10455.6330 6883.4423 90.9968 -81718.0258 897.0119 0.0000 0.0000 24371.1883 -37169.0700 309.7122 -61540.2583 -36992.4097 310.2685 472.5204 480.9735 350769.6773 -0.5730 -0.0967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39470000 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: 39470500 518.223 -121.377 -144.324 -121.377 431.788 -299.523 -144.324 -299.523 18.0418 GPRESSURE: 39470500 445.688 -108.867 -202.782 -73.7128 330.913 -304.159 -136.531 -57.4192 253.372 PRESSAVG: 39470500 -65.7949 14.0031 18.4614 14.0031 28.6792 -20.9092 18.4614 -20.9092 -31.4758 GPRESSAVG: 39470500 -66.784 14.7539 16.4424 13.9508 26.9519 -20.2854 19.8583 -19.5089 -29.0789 TIMING: 39470500 CPU: 7574.92, 0.00977906/step Wall: 7574.92, 0.00977906/step, 28.6024 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39470500 1894.7384 10411.5944 6889.2994 78.7951 -81397.7926 611.9235 0.0000 0.0000 24355.9597 -37155.4822 309.5187 -61511.4419 -36976.3139 309.7437 322.6843 343.3246 351286.4985 -22.8638 -22.9703 PRESSURE: 39471000 -289.01 -231.66 -386.478 -231.66 405.291 -240.631 -386.478 -240.631 479.611 GPRESSURE: 39471000 -415.396 -211.525 -400.196 -175.224 499.047 -63.3772 -289.81 -141.278 498.324 PRESSAVG: 39471000 -52.8769 -6.43509 -21.4927 -6.43509 58.5685 -13.8461 -21.4927 -13.8461 5.6971 GPRESSAVG: 39471000 -55.36 -5.63252 -19.5736 -5.48535 59.7975 -11.807 -21.9302 -13.4467 6.32525 TIMING: 39471000 CPU: 7579.8, 0.00976596/step Wall: 7579.8, 0.00976596/step, 28.5627 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39471000 1887.4173 10455.8049 6896.8223 92.2088 -81579.7506 688.6504 0.0000 0.0000 24384.1010 -37174.7459 309.8763 -61558.8469 -36996.7184 309.4051 198.6308 193.9917 349415.1315 3.7962 3.5876 LDB: ============= START OF LOAD BALANCING ============== 7584.91 LDB: ============== END OF LOAD BALANCING =============== 7584.91 LDB: =============== DONE WITH MIGRATION ================ 7584.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7585.3 LDB: Largest compute 100 load 0.043555 is 13.2% of average load 0.329261 LDB: Average compute 0.012453 is 3.8% of average load 0.329261 LDB: TIME 7585.31 LOAD: AVG 0.329261 MAX 0.357247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7585.31 LOAD: AVG 0.329261 MAX 0.357247 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7585.31 LOAD: AVG 0.329261 MAX 0.348362 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7585.31 LDB: =============== DONE WITH MIGRATION ================ 7585.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39471500 46.5791 -390.002 -382.343 -390.002 53.9695 -108.332 -382.343 -108.332 334.695 GPRESSURE: 39471500 63.1348 -224.241 -438.045 -343.034 93.9451 -165.283 -268.645 8.79581 339.349 PRESSAVG: 39471500 -12.6229 -4.43732 -17.4779 -4.43732 3.72638 47.9438 -17.4779 47.9438 -28.8457 GPRESSAVG: 39471500 -14.5779 -5.58739 -19.03 -4.61343 3.53847 49.4845 -16.3778 46.7038 -27.6809 TIMING: 39471500 CPU: 7584.69, 0.00977774/step Wall: 7584.69, 0.00977774/step, 28.5958 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39471500 1908.0437 10334.2475 6873.7096 88.7299 -81347.6666 603.4784 0.0000 0.0000 24439.4899 -37099.9676 310.5802 -61539.4575 -36915.2081 310.2665 145.0811 165.4764 350283.2689 -12.5807 -12.9068 PRESSURE: 39472000 -487.195 22.8866 -51.9381 22.8866 -128.194 150.433 -51.9381 150.433 -295.781 GPRESSURE: 39472000 -467.516 151.941 -65.4444 74.6097 -139.412 239.302 69.1092 -1.29314 -215.866 PRESSAVG: 39472000 9.01873 -19.8797 -4.21504 -19.8797 37.8618 -5.7294 -4.21504 -5.7294 6.38709 GPRESSAVG: 39472000 10.2365 -20.4528 -4.20016 -22.092 38.1456 -6.34794 -4.12223 -5.74414 6.78431 TIMING: 39472000 CPU: 7589.61, 0.00984487/step Wall: 7589.61, 0.00984487/step, 28.7908 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39472000 1950.4876 10396.4599 6841.0529 82.6055 -81342.3937 413.1980 0.0000 0.0000 24193.0252 -37465.5647 307.4481 -61658.5898 -37289.5731 309.3111 -303.7234 -274.2649 350144.1805 17.7559 18.3888 PRESSURE: 39472500 -604.98 -106.064 167.318 -106.064 -123.64 -163.87 167.318 -163.87 5.36073 GPRESSURE: 39472500 -508.361 2.82726 140.608 -35.4394 -59.9551 -264.004 134.354 -65.6582 -90.5224 PRESSAVG: 39472500 0.515632 48.4844 -51.9102 48.4844 -6.11108 -4.67345 -51.9102 -4.67345 21.7943 GPRESSAVG: 39472500 1.19686 46.4965 -51.0074 51.5462 -3.33174 -5.30314 -54.109 -5.61248 19.929 TIMING: 39472500 CPU: 7594.53, 0.00984462/step Wall: 7594.53, 0.00984462/step, 28.7887 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39472500 1867.7261 10288.2449 6868.8027 90.7444 -81315.5066 562.9285 0.0000 0.0000 24421.2513 -37215.8087 310.3484 -61637.0600 -37031.8828 308.1131 -241.0867 -219.6129 349754.8996 5.3996 5.9314 LDB: ============= START OF LOAD BALANCING ============== 7600.68 LDB: ============== END OF LOAD BALANCING =============== 7600.68 LDB: =============== DONE WITH MIGRATION ================ 7600.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7601.08 LDB: Largest compute 77 load 0.042018 is 12.8% of average load 0.329225 LDB: Average compute 0.012455 is 3.8% of average load 0.329225 LDB: TIME 7601.08 LOAD: AVG 0.329225 MAX 0.351787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7601.08 LOAD: AVG 0.329225 MAX 0.351787 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7601.09 LOAD: AVG 0.329225 MAX 0.348695 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7601.09 LDB: =============== DONE WITH MIGRATION ================ 7601.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39473000 316.648 -262.415 134.073 -262.415 306.329 12.9824 134.073 12.9824 -292.596 GPRESSURE: 39473000 219.271 -367.912 83.3912 -274.277 398.725 96.0902 130.002 -106.527 -320.631 PRESSAVG: 39473000 -41.4036 -12.3262 78.747 -12.3262 64.1017 -18.327 78.747 -18.327 -41.9091 GPRESSAVG: 39473000 -40.3519 -13.0702 78.2683 -12.5011 61.5711 -17.9341 76.7172 -16.9727 -41.6517 TIMING: 39473000 CPU: 7599.49, 0.00991884/step Wall: 7599.49, 0.00991884/step, 29.0043 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39473000 1892.4739 10270.7610 6887.8897 91.2647 -81229.8547 476.3332 0.0000 0.0000 24359.2404 -37251.8917 309.5604 -61611.1321 -37073.7037 309.1786 110.1269 99.1218 350196.2128 -6.4037 -6.8108 PRESSURE: 39473500 -231.187 -83.111 429.932 -83.111 -54.4028 -84.8737 429.932 -84.8737 -110.512 GPRESSURE: 39473500 -233.744 95.0495 363.021 -191.173 87.0728 -1.47816 385.118 -65.9449 -160.312 PRESSAVG: 39473500 11.1962 -54.1472 14.3865 -54.1472 6.05326 -26.1963 14.3865 -26.1963 -32.5029 GPRESSAVG: 39473500 9.74741 -55.3986 15.5898 -54.8459 5.76657 -26.8294 16.2299 -25.6096 -31.5184 TIMING: 39473500 CPU: 7604.43, 0.00986945/step Wall: 7604.43, 0.00986945/step, 28.8585 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39473500 1903.9231 10449.7202 6855.9869 89.4525 -81568.2953 625.8490 0.0000 0.0000 24235.5443 -37407.8194 307.9885 -61643.3637 -37223.1118 308.8527 -132.0341 -102.3277 351003.3461 -5.0845 -5.3348 PRESSURE: 39474000 104.523 -181.87 -151.426 -181.87 -262.449 49.0834 -151.426 49.0834 24.8992 GPRESSURE: 39474000 111.354 -229.559 -167.374 -196.901 -176.849 146.83 13.2406 5.03334 -19.402 PRESSAVG: 39474000 50.9505 -28.8771 61.1481 -28.8771 -51.194 58.1722 61.1481 58.1722 -5.26766 GPRESSAVG: 39474000 50.4904 -28.7343 61.7784 -30.1511 -51.2126 59.9782 61.3098 59.1457 -5.66387 TIMING: 39474000 CPU: 7609.34, 0.00981444/step Wall: 7609.34, 0.00981444/step, 28.6963 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39474000 1935.1440 10517.8337 6925.9930 90.0237 -81460.5720 466.5087 0.0000 0.0000 24396.6594 -37128.4093 310.0359 -61525.0688 -36952.2943 309.2198 -44.3422 -28.2989 349611.9213 -1.8371 -2.1287 PRESSURE: 39474500 560.645 -141.306 -91.0229 -141.306 -29.3472 -48.3036 -91.0229 -48.3036 86.3004 GPRESSURE: 39474500 453.735 -251.576 -56.7849 -163.565 35.6284 -78.0664 -116.266 2.08516 204.381 PRESSAVG: 39474500 42.1522 4.9973 35.9854 4.9973 -24.2551 31.9262 35.9854 31.9262 -7.46183 GPRESSAVG: 39474500 42.4311 5.28809 35.5517 5.49904 -23.5046 32.6638 36.297 29.5916 -6.14402 TIMING: 39474500 CPU: 7614.21, 0.00975835/step Wall: 7614.21, 0.00975835/step, 28.531 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39474500 1954.3636 10485.2986 6923.7344 102.9962 -81401.8644 629.2792 0.0000 0.0000 24512.7452 -36793.4473 311.5112 -61306.1925 -36616.1505 310.6899 205.8661 231.2483 349883.2714 3.4784 4.2608 LDB: ============= START OF LOAD BALANCING ============== 7616.41 LDB: ============== END OF LOAD BALANCING =============== 7616.41 LDB: =============== DONE WITH MIGRATION ================ 7616.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7616.81 LDB: Largest compute 77 load 0.044179 is 13.4% of average load 0.330638 LDB: Average compute 0.012438 is 3.8% of average load 0.330638 LDB: TIME 7616.81 LOAD: AVG 0.330638 MAX 0.360356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7616.81 LOAD: AVG 0.330638 MAX 0.360356 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7616.81 LOAD: AVG 0.330638 MAX 0.349744 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7616.82 LDB: =============== DONE WITH MIGRATION ================ 7616.82 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 PRESSURE: 39475000 -286.568 364.975 -81.269 364.975 -361.74 88.061 -81.269 88.061 -296.442 GPRESSURE: 39475000 -247.285 272.109 -5.65429 258.502 -310.753 117.203 -134.193 271.062 -278.436 PRESSAVG: 39475000 71.4581 31.9703 -11.5746 31.9703 -16.9862 24.3774 -11.5746 24.3774 16.8208 GPRESSAVG: 39475000 72.1782 35.1557 -11.2544 34.5338 -17.563 22.1618 -9.53454 25.2163 17.0858 TIMING: 39475000 CPU: 7619.15, 0.00986177/step Wall: 7619.15, 0.00986177/step, 28.832 hours remaining, 3842.250000 MB of memory 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 1964.2920 10522.1597 6912.1455 87.5998 -81434.5427 600.0186 0.0000 0.0000 24322.3581 -37025.9691 309.0917 -61348.3272 -36842.5719 310.6417 -314.9164 -278.8246 349736.3850 23.7642 23.9003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39475000 WRITING VELOCITIES TO RESTART FILE AT STEP 39475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39475500 -507.722 -62.8948 -48.8439 -62.8948 112.131 -135.811 -48.8439 -135.811 -97.0329 GPRESSURE: 39475500 -551.103 -66.3993 56.4289 -0.549927 266.352 -294.817 -114.528 -185.918 -68.7851 PRESSAVG: 39475500 42.2676 23.4034 -1.8562 23.4034 -28.6309 10.7959 -1.8562 10.7959 -18.925 GPRESSAVG: 39475500 43.1612 20.8146 -3.54774 23.6172 -29.2026 9.52545 -2.29778 11.02 -19.4367 TIMING: 39475500 CPU: 7624.06, 0.00982575/step Wall: 7624.06, 0.00982575/step, 28.7253 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39475500 1901.4138 10284.7851 6916.9470 103.4183 -81323.2232 609.8731 0.0000 0.0000 24627.7454 -36879.0404 312.9726 -61506.7858 -36693.4307 310.6332 -164.2081 -117.8455 351815.6667 -1.7628 -1.8260 PRESSURE: 39476000 -366.452 -22.2318 45.9444 -22.2318 -269.062 -122.615 45.9444 -122.615 -147.798 GPRESSURE: 39476000 -250.153 -24.3543 271.179 38.0406 -208.061 -271.568 88.0525 -197.258 -277.875 PRESSAVG: 39476000 52.5456 13.3766 11.5534 13.3766 -37.6256 -25.0309 11.5534 -25.0309 15.632 GPRESSAVG: 39476000 51.6943 13.768 10.175 12.398 -37.0082 -24.629 12.6423 -25.8861 15.8743 TIMING: 39476000 CPU: 7628.9, 0.00969253/step Wall: 7628.9, 0.00969253/step, 28.3345 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39476000 1949.8173 10562.6836 6933.6336 106.2957 -81648.0642 668.3388 0.0000 0.0000 24449.1107 -36978.1844 310.7025 -61427.2951 -36799.9802 311.3128 -261.1038 -245.3627 349849.3576 10.1840 10.1868 LDB: ============= START OF LOAD BALANCING ============== 7632.07 LDB: ============== END OF LOAD BALANCING =============== 7632.07 LDB: =============== DONE WITH MIGRATION ================ 7632.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7632.47 LDB: Largest compute 112 load 0.041354 is 12.5% of average load 0.331720 LDB: Average compute 0.012480 is 3.8% of average load 0.331720 LDB: TIME 7632.47 LOAD: AVG 0.33172 MAX 0.356442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7632.47 LOAD: AVG 0.33172 MAX 0.356442 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7632.48 LOAD: AVG 0.33172 MAX 0.3512 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7632.48 LDB: =============== DONE WITH MIGRATION ================ 7632.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39476500 -104.979 -229.213 -30.2786 -229.213 -27.8376 -369.867 -30.2786 -369.867 -282.15 GPRESSURE: 39476500 -182.63 -241.181 -174.948 -197.422 -15.5391 -368.135 89.8273 -315.696 -146.337 PRESSAVG: 39476500 26.0803 19.8134 75.8803 19.8134 -23.9836 -61.1066 75.8803 -61.1066 41.3288 GPRESSAVG: 39476500 26.5508 18.958 74.4624 20.7777 -24.7661 -61.8901 76.6453 -59.6178 40.8547 TIMING: 39476500 CPU: 7633.82, 0.00983607/step Wall: 7633.82, 0.00983607/step, 28.7527 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39476500 1883.7249 10358.6591 6915.7231 87.3990 -81074.6110 597.5670 0.0000 0.0000 24553.4468 -36678.0911 312.0284 -61231.5379 -36496.8797 310.7979 -138.3221 -114.8355 349409.0133 14.4751 14.2131 PRESSURE: 39477000 205.618 -157.178 -133.579 -157.178 -44.0514 -56.7643 -133.579 -56.7643 108.26 GPRESSURE: 39477000 194.347 -249.732 -160.455 -235.708 8.06603 -81.6267 -196.28 -109.948 96.4393 PRESSAVG: 39477000 72.0423 -4.35841 22.6692 -4.35841 1.4459 64.1212 22.6692 64.1212 -0.381241 GPRESSAVG: 39477000 71.1115 -5.54087 21.8788 -5.56241 1.97716 65.7994 22.6882 63.1928 -0.752546 TIMING: 39477000 CPU: 7638.69, 0.00973303/step Wall: 7638.69, 0.00973304/step, 28.4502 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39477000 1948.1046 10447.5235 6902.2757 87.7026 -81138.9875 558.2568 0.0000 0.0000 24385.4500 -36809.6743 309.8935 -61195.1243 -36632.4085 311.1158 89.9421 99.6175 351592.1056 24.3690 24.1120 PRESSURE: 39477500 126.427 -316.872 48.8298 -316.872 -110.227 13.4353 48.8298 13.4353 73.0322 GPRESSURE: 39477500 97.936 -227.212 -48.5243 -198.048 -2.9679 29.0943 -21.0943 -3.95416 7.51325 PRESSAVG: 39477500 71.7409 8.05792 -21.1041 8.05792 16.3933 -8.20877 -21.1041 -8.20877 36.6076 GPRESSAVG: 39477500 71.3329 7.56474 -18.9902 7.9416 15.0527 -10.7807 -22.0927 -7.02955 36.4848 TIMING: 39477500 CPU: 7643.6, 0.00981523/step Wall: 7643.6, 0.00981523/step, 28.6891 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39477500 1898.8041 10531.3239 6855.5285 87.6734 -81186.6860 514.0676 0.0000 0.0000 24487.6289 -36811.6597 311.1920 -61299.2886 -36639.2392 311.6142 29.7442 34.1605 349730.3664 41.5806 40.9568 LDB: ============= START OF LOAD BALANCING ============== 7647.73 LDB: ============== END OF LOAD BALANCING =============== 7647.73 LDB: =============== DONE WITH MIGRATION ================ 7647.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7648.12 LDB: Largest compute 100 load 0.043800 is 13.3% of average load 0.329748 LDB: Average compute 0.012434 is 3.8% of average load 0.329748 LDB: TIME 7648.12 LOAD: AVG 0.329748 MAX 0.362869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7648.13 LOAD: AVG 0.329748 MAX 0.362869 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7648.13 LOAD: AVG 0.329748 MAX 0.34738 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7648.13 LDB: =============== DONE WITH MIGRATION ================ 7648.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 39478000 -612.245 -2.37169 -60.6004 -2.37169 423.421 -349.453 -60.6004 -349.453 192.681 GPRESSURE: 39478000 -338.301 69.991 44.8656 -331.826 238.827 -187.115 19.769 -419.893 137.44 PRESSAVG: 39478000 14.4679 -31.7315 28.7148 -31.7315 -52.1394 47.4828 28.7148 47.4828 2.0046 GPRESSAVG: 39478000 13.6607 -31.9441 30.0006 -32.1246 -52.1149 47.8023 27.431 46.8333 2.64462 TIMING: 39478000 CPU: 7648.5, 0.00980862/step Wall: 7648.5, 0.00980862/step, 28.6684 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39478000 1890.2605 10529.8400 6894.3527 95.3957 -81519.8666 730.5936 0.0000 0.0000 24384.2684 -36995.1556 309.8785 -61379.4240 -36813.1709 310.3428 1.2857 12.6555 350242.4258 -11.8890 -11.9365 PRESSURE: 39478500 -657.665 -252.109 1.47776 -252.109 51.3813 11.4573 1.47776 11.4573 244.943 GPRESSURE: 39478500 -564.502 -159.427 75.2462 -286.12 64.8997 -67.4112 -5.34242 140.291 220.701 PRESSAVG: 39478500 -37.6244 -29.6963 34.4943 -29.6963 9.34712 15.0367 34.4943 15.0367 -9.31404 GPRESSAVG: 39478500 -37.7961 -30.4554 35.3454 -30.4172 9.78842 15.6767 33.8229 16.115 -10.0583 TIMING: 39478500 CPU: 7653.37, 0.0097357/step Wall: 7653.37, 0.0097357/step, 28.4539 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39478500 1895.3221 10316.6947 6859.9242 84.1661 -81242.7226 514.8212 0.0000 0.0000 24462.6989 -37109.0953 310.8752 -61571.7942 -36915.1930 310.2669 -120.4470 -92.9670 350899.8699 -12.5304 -12.6887 PRESSURE: 39479000 -21.0526 284.406 79.5097 284.406 -304.37 -167.547 79.5097 -167.547 -444.668 GPRESSURE: 39479000 -142.512 315.859 246.876 247.997 -131.46 -191.085 -45.6198 -285.708 -458.565 PRESSAVG: 39479000 2.00911 -50.7703 23.8185 -50.7703 32.6456 -24.6855 23.8185 -24.6855 13.8491 GPRESSAVG: 39479000 0.868782 -50.694 23.9782 -50.6231 30.4067 -23.1987 22.7973 -26.4549 15.4904 TIMING: 39479000 CPU: 7658.2, 0.00967055/step Wall: 7658.2, 0.00967055/step, 28.2622 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39479000 1890.6809 10231.8447 6857.9857 95.7266 -81624.1116 605.4035 0.0000 0.0000 24372.3591 -37570.1109 309.7271 -61942.4701 -37388.4699 308.5902 -256.6967 -244.1789 350581.9776 16.1679 15.5886 LDB: ============= START OF LOAD BALANCING ============== 7663.33 LDB: ============== END OF LOAD BALANCING =============== 7663.33 LDB: =============== DONE WITH MIGRATION ================ 7663.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7663.73 LDB: Largest compute 77 load 0.043088 is 13.0% of average load 0.330260 LDB: Average compute 0.012461 is 3.8% of average load 0.330260 LDB: TIME 7663.73 LOAD: AVG 0.33026 MAX 0.356055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7663.73 LOAD: AVG 0.33026 MAX 0.356055 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7663.73 LOAD: AVG 0.33026 MAX 0.349557 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7663.74 LDB: =============== DONE WITH MIGRATION ================ 7663.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 39479500 -76.9028 -148.222 -121.188 -148.222 75.4581 -180.261 -121.188 -180.261 -301.311 GPRESSURE: 39479500 -49.8389 95.5148 -0.253702 -194.173 -25.4379 -291.394 -153.235 -388.266 -207.665 PRESSAVG: 39479500 15.8335 -40.6901 11.8822 -40.6901 -37.3551 29.572 11.8822 29.572 1.262 GPRESSAVG: 39479500 16.4401 -42.5753 10.7743 -41.0163 -37.3848 28.5735 11.0973 29.1167 2.36793 TIMING: 39479500 CPU: 7663.1, 0.00979981/step Wall: 7663.1, 0.00979981/step, 28.6386 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39479500 1880.9659 10399.6078 6869.6421 83.7382 -81378.8306 599.0534 0.0000 0.0000 24176.5293 -37369.2939 307.2385 -61545.8231 -37197.2818 307.7893 -100.9185 -94.3138 350332.1654 -6.7532 -6.1923 WRITING COORDINATES TO DCD FILE AT STEP 39480000 WRITING COORDINATES TO RESTART FILE AT STEP 39480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39480000 -368.685 -194.628 98.2053 -194.628 -622.46 95.3263 98.2053 95.3263 -255.925 GPRESSURE: 39480000 -387.407 -293.911 134.214 -138.131 -478.204 -28.6067 106.928 -178.894 -357.267 PRESSAVG: 39480000 -9.88064 -19.1275 -2.18995 -19.1275 3.05967 62.8053 -2.18995 62.8053 26.2945 GPRESSAVG: 39480000 -9.05266 -18.087 -1.62611 -18.9151 5.67066 62.1972 -1.39514 61.3842 24.7504 TIMING: 39480000 CPU: 7668, 0.00980014/step Wall: 7668, 0.00980014/step, 28.6382 hours remaining, 3842.250000 MB of memory 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 1903.5906 10430.4661 6887.1469 96.7609 -80910.4194 235.6250 0.0000 0.0000 24334.5244 -37022.3056 309.2463 -61356.8300 -36851.1850 309.5672 -415.6898 -407.6261 351544.3791 6.4912 7.1228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39480000 WRITING VELOCITIES TO RESTART FILE AT STEP 39480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39480500 293.992 133.359 26.678 133.359 -478.566 73.6433 26.678 73.6433 -12.4256 GPRESSURE: 39480500 243.61 70.9351 16.2933 57.3745 -335.914 166.178 14.6029 195.67 -8.0688 PRESSAVG: 39480500 70.0681 8.83353 -56.7129 8.83353 -61.7392 -1.22995 -56.7129 -1.22995 -22.2255 GPRESSAVG: 39480500 72.9517 9.04866 -56.9464 8.43587 -62.4281 -0.725897 -56.4908 0.261339 -21.1619 TIMING: 39480500 CPU: 7672.84, 0.00967362/step Wall: 7672.84, 0.00967362/step, 28.2671 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39480500 1887.9769 10417.8460 6820.2138 105.8777 -81331.9059 647.6737 0.0000 0.0000 24543.8228 -36908.4950 311.9061 -61452.3179 -36737.6827 310.5107 -65.6667 -33.4573 351677.5765 -4.6322 -3.5461 LDB: ============= START OF LOAD BALANCING ============== 7678.93 LDB: ============== END OF LOAD BALANCING =============== 7678.93 LDB: =============== DONE WITH MIGRATION ================ 7678.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7679.32 LDB: Largest compute 2646 load 0.042350 is 12.8% of average load 0.330149 LDB: Average compute 0.012428 is 3.8% of average load 0.330149 LDB: TIME 7679.32 LOAD: AVG 0.330149 MAX 0.359575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7679.32 LOAD: AVG 0.330149 MAX 0.359575 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7679.32 LOAD: AVG 0.330149 MAX 0.349234 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7679.33 LDB: =============== DONE WITH MIGRATION ================ 7679.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 39481000 -31.4008 -299.43 83.2271 -299.43 290.929 169.623 83.2271 169.623 114.056 GPRESSURE: 39481000 -12.8221 -242.139 147.319 -372.446 299.77 224.469 252.931 39.4433 148.51 PRESSAVG: 39481000 11.7691 35.6723 -2.53782 35.6723 -0.131045 44.3685 -2.53782 44.3685 14.0798 GPRESSAVG: 39481000 11.984 35.3991 -3.94995 38.3344 0.525876 45.4391 -2.71521 43.7985 13.5213 TIMING: 39481000 CPU: 7677.73, 0.00977066/step Wall: 7677.73, 0.00977067/step, 28.5493 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39481000 1916.2257 10540.5974 6901.9601 91.0756 -81244.2355 603.0050 0.0000 0.0000 24744.1226 -36447.2492 314.4515 -61191.3718 -36260.0766 312.4441 124.5281 145.1527 351349.9065 8.5726 8.6770 PRESSURE: 39481500 72.0107 238.588 -111.867 238.588 663.078 341.683 -111.867 341.683 -380.674 GPRESSURE: 39481500 193.249 308.248 -51.4128 301.42 574.235 63.5325 -297.585 279.285 -304.998 PRESSAVG: 39481500 9.11376 -52.2566 5.25192 -52.2566 30.6036 21.6742 5.25192 21.6742 6.96988 GPRESSAVG: 39481500 9.04394 -53.1132 5.15889 -51.6638 30.917 21.6553 4.3492 24.2014 7.74735 TIMING: 39481500 CPU: 7682.57, 0.00968235/step Wall: 7682.57, 0.00968235/step, 28.2899 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39481500 1923.2761 10545.3367 6879.9280 95.0022 -81365.5123 805.5980 0.0000 0.0000 24535.5649 -36580.8064 311.8012 -61116.3713 -36398.0286 312.7102 118.1385 154.1618 351594.7833 15.5624 15.9028 PRESSURE: 39482000 103.69 176.634 378.976 176.634 -341.688 113.221 378.976 113.221 -214.596 GPRESSURE: 39482000 61.7015 143.492 272.212 90.0645 -232.966 165.621 287.586 67.8509 -246.99 PRESSAVG: 39482000 -70.1384 -26.1386 -40.408 -26.1386 31.972 26.7334 -40.408 26.7334 3.05342 GPRESSAVG: 39482000 -70.8717 -25.0756 -39.497 -27.7422 32.8411 26.0073 -41.1426 25.9549 1.89432 TIMING: 39482000 CPU: 7687.4, 0.00966152/step Wall: 7687.4, 0.00966152/step, 28.2277 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39482000 1955.4832 10523.9502 6930.9174 76.2754 -81537.7056 583.2169 0.0000 0.0000 24632.2692 -36835.5934 313.0301 -61467.8626 -36651.5348 312.7526 -150.8646 -139.4182 349164.5485 -11.7043 -12.0454 PRESSURE: 39482500 -519.008 95.8149 -36.0631 95.8149 -636.613 174.579 -36.0631 174.579 22.848 GPRESSURE: 39482500 -404.615 245.267 -119.715 63.4013 -670.614 72.1413 -18.9583 188.329 23.5027 PRESSAVG: 39482500 -1.02462 -9.74569 -9.18256 -9.74569 7.18893 41.9643 -9.18256 41.9643 -2.2746 GPRESSAVG: 39482500 -0.188961 -8.5449 -8.29409 -11.5666 6.48879 42.9664 -7.68354 41.4139 -1.59747 TIMING: 39482500 CPU: 7692.26, 0.00971931/step Wall: 7692.26, 0.00971931/step, 28.3952 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39482500 1899.5911 10502.9223 6827.4829 92.3327 -81131.2300 448.4732 0.0000 0.0000 24493.7104 -36866.7173 311.2693 -61360.4277 -36689.3076 311.7725 -377.5910 -350.5754 351164.6275 1.2966 1.5675 LDB: ============= START OF LOAD BALANCING ============== 7694.45 LDB: ============== END OF LOAD BALANCING =============== 7694.45 LDB: =============== DONE WITH MIGRATION ================ 7694.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7694.83 LDB: Largest compute 2527 load 0.044534 is 13.5% of average load 0.329214 LDB: Average compute 0.012475 is 3.8% of average load 0.329214 LDB: TIME 7694.84 LOAD: AVG 0.329214 MAX 0.357442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7694.84 LOAD: AVG 0.329214 MAX 0.357442 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7694.84 LOAD: AVG 0.329214 MAX 0.348801 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7694.84 LDB: =============== DONE WITH MIGRATION ================ 7694.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 39483000 339.414 -197.674 -199.763 -197.674 -109.883 178.56 -199.763 178.56 264.563 GPRESSURE: 39483000 403.785 -251.336 -78.3704 -271.356 -31.4716 58.3612 -171.354 279.77 144.289 PRESSAVG: 39483000 44.2418 -33.2817 -48.9436 -33.2817 -61.2495 41.1718 -48.9436 41.1718 -5.24404 GPRESSAVG: 39483000 43.099 -32.5029 -48.3177 -31.4856 -59.705 40.3188 -48.9282 42.487 -5.18499 TIMING: 39483000 CPU: 7697.11, 0.00970973/step Wall: 7697.11, 0.00970973/step, 28.3659 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39483000 1902.6700 10410.3453 6885.4675 88.9479 -81743.5846 817.6228 0.0000 0.0000 24596.4484 -37042.0828 312.5749 -61638.5312 -36860.2254 310.8355 164.6981 172.2007 349588.9311 -7.4172 -7.2636 PRESSURE: 39483500 -208.665 138.501 285.255 138.501 720.943 345.735 285.255 345.735 316.957 GPRESSURE: 39483500 -115.892 120.725 174.984 -139.351 776.357 303.297 174.548 352.157 251.116 PRESSAVG: 39483500 -57.8904 -27.857 39.6916 -27.857 41.1677 30.1517 39.6916 30.1517 -23.7242 GPRESSAVG: 39483500 -59.0429 -27.0301 38.0931 -29.95 40.8545 30.8315 40.4616 32.7672 -22.881 TIMING: 39483500 CPU: 7701.96, 0.00970105/step Wall: 7701.96, 0.00970105/step, 28.3392 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39483500 1880.2345 10421.4455 6903.2442 99.3121 -81649.6052 872.2278 0.0000 0.0000 24346.3725 -37126.7687 309.3969 -61473.1412 -36954.7111 309.4418 276.4117 303.8601 350556.1082 -13.4823 -13.6898 PRESSURE: 39484000 -181.909 -62.3764 -44.0046 -62.3764 543.515 -51.8447 -44.0046 -51.8447 317.308 GPRESSURE: 39484000 13.1567 54.7233 183.096 -143.479 542.89 -64.7876 -34.5826 119.728 207.671 PRESSAVG: 39484000 -4.45198 -37.5277 24.3653 -37.5277 5.59969 -6.37428 24.3653 -6.37428 41.7423 GPRESSAVG: 39484000 -2.92015 -37.3644 24.3922 -35.7373 4.30993 -5.80778 25.0082 -6.21108 41.5749 TIMING: 39484000 CPU: 7706.85, 0.00976432/step Wall: 7706.85, 0.00976432/step, 28.5227 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39484000 1898.1748 10423.4713 6901.0994 81.4562 -81603.7924 734.3692 0.0000 0.0000 24470.4331 -37094.7885 310.9734 -61565.2216 -36929.0704 309.2693 226.3046 254.5725 349216.2419 14.2967 14.3215 LDB: ============= START OF LOAD BALANCING ============== 7710 LDB: ============== END OF LOAD BALANCING =============== 7710 LDB: =============== DONE WITH MIGRATION ================ 7710 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7710.4 LDB: Largest compute 2547 load 0.040348 is 12.2% of average load 0.330405 LDB: Average compute 0.012467 is 3.8% of average load 0.330405 LDB: TIME 7710.4 LOAD: AVG 0.330405 MAX 0.36044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7710.4 LOAD: AVG 0.330405 MAX 0.36044 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7710.4 LOAD: AVG 0.330405 MAX 0.348529 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7710.41 LDB: =============== DONE WITH MIGRATION ================ 7710.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39484500 -770 235.218 398.518 235.218 -155.492 110.836 398.518 110.836 -752.862 GPRESSURE: 39484500 -666.404 62.4416 350.2 6.66689 -206.026 213.684 397.319 303.06 -708.16 PRESSAVG: 39484500 -3.16629 -59.9456 15.8596 -59.9456 25.2218 49.9891 15.8596 49.9891 13.6161 GPRESSAVG: 39484500 -1.79331 -60.0729 16.4288 -60.5249 25.6005 49.4334 15.9656 50.7444 13.8033 TIMING: 39484500 CPU: 7711.73, 0.00977471/step Wall: 7711.73, 0.00977471/step, 28.5517 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39484500 1870.8180 10573.7890 6885.2700 85.9151 -81256.7008 367.7810 0.0000 0.0000 24432.6849 -37040.4427 310.4937 -61473.1276 -36861.6439 311.0317 -559.4517 -526.8633 350226.9055 11.8905 12.5369 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 315.953 301.515 209.091 301.515 82.1709 67.1353 209.091 67.1353 341.478 GPRESSURE: 39485000 393.783 339.376 293.786 263.366 -52.9493 1.74158 112.197 63.5402 433.086 PRESSAVG: 39485000 -25.9939 -28.8015 53.9143 -28.8015 19.1697 1.69048 53.9143 1.69048 -8.35499 GPRESSAVG: 39485000 -25.967 -28.3078 53.8559 -27.7352 16.6233 0.800939 53.5472 -1.22152 -8.93516 TIMING: 39485000 CPU: 7716.63, 0.0097995/step Wall: 7716.63, 0.0097995/step, 28.6227 hours remaining, 3842.250000 MB of memory 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 1892.1334 10429.0280 6979.5942 97.2017 -81673.3633 842.3635 0.0000 0.0000 24458.2807 -36974.7618 310.8190 -61433.0425 -36802.0033 310.9767 246.5337 257.9733 350563.4051 -5.0597 -6.0930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39485000 PRESSURE: 39485500 223.305 -389.31 -352.869 -389.31 -283.116 46.0917 -352.869 46.0917 -400.62 GPRESSURE: 39485500 179.785 -386.467 -220.894 -486.136 -271.575 37.1887 -373.579 198.156 -283.919 PRESSAVG: 39485500 51.1511 -67.7992 36.5526 -67.7992 -50.602 24.6628 36.5526 24.6628 -46.5214 GPRESSAVG: 39485500 50.9418 -68.5963 36.1372 -68.9108 -48.62 25.3075 39.6418 25.2248 -48.1056 TIMING: 39485500 CPU: 7721.5, 0.00973783/step Wall: 7721.5, 0.00973783/step, 28.4412 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39485500 1940.5900 10457.2418 6858.8396 101.9824 -81660.3247 681.0620 0.0000 0.0000 24507.0180 -37113.5910 311.4384 -61620.6089 -36933.6743 310.7847 -153.4770 -125.2364 351842.3879 -15.3241 -15.2613 LDB: ============= START OF LOAD BALANCING ============== 7725.64 LDB: ============== END OF LOAD BALANCING =============== 7725.64 LDB: =============== DONE WITH MIGRATION ================ 7725.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7726.03 LDB: Largest compute 100 load 0.042803 is 13.0% of average load 0.329858 LDB: Average compute 0.012427 is 3.8% of average load 0.329858 LDB: TIME 7726.03 LOAD: AVG 0.329858 MAX 0.366403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7726.03 LOAD: AVG 0.329858 MAX 0.366403 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7726.04 LOAD: AVG 0.329858 MAX 0.34947 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7726.04 LDB: =============== DONE WITH MIGRATION ================ 7726.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 39486000 164.657 -179.238 101.536 -179.238 -528.051 -237.39 101.536 -237.39 -80.4498 GPRESSURE: 39486000 76.7784 -66.1184 72.9961 -149.958 -344.597 -210.64 57.8156 -214.203 -117.195 PRESSAVG: 39486000 15.1284 -35.9619 9.55971 -35.9619 -43.2925 -21.511 9.55971 -21.511 7.04109 GPRESSAVG: 39486000 15.9662 -33.7084 9.035 -32.9065 -44.1458 -21.3671 8.45191 -22.7533 6.53766 TIMING: 39486000 CPU: 7726.4, 0.00978717/step Wall: 7726.4, 0.00978717/step, 28.584 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39486000 1930.2602 10470.6838 6915.5680 84.2791 -81409.8851 719.3810 0.0000 0.0000 24546.3209 -36743.3920 311.9378 -61289.7129 -36560.0222 311.2513 -147.9480 -128.3377 350703.5591 -7.0410 -7.2140 PRESSURE: 39486500 320.165 246.06 -99.6942 246.06 -143.059 -76.6844 -99.6942 -76.6844 -179.128 GPRESSURE: 39486500 386.102 316.542 -26.5735 163.361 -132.805 -185.351 23.338 -144.415 -188.568 PRESSAVG: 39486500 -22.9021 -50.811 53.3434 -50.811 -6.58881 -8.71526 53.3434 -8.71526 5.40961 GPRESSAVG: 39486500 -23.5393 -50.2684 51.6506 -51.8905 -8.45617 -8.66915 53.7802 -7.57328 7.4853 TIMING: 39486500 CPU: 7731.24, 0.00969407/step Wall: 7731.24, 0.00969407/step, 28.3107 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39486500 1917.9955 10427.5256 6909.8722 88.6208 -81712.7567 903.7321 0.0000 0.0000 24507.3173 -36957.6932 311.4422 -61465.0105 -36782.7948 311.0780 -0.6740 21.5763 351600.4867 -8.0271 -8.1701 PRESSURE: 39487000 -678.523 158.748 -177.993 158.748 -360.655 54.9724 -177.993 54.9724 -267.234 GPRESSURE: 39487000 -625.353 95.0479 -38.1451 226.955 -399.587 24.1941 -272.512 317.45 -252.94 PRESSAVG: 39487000 11.1243 -36.8031 13.8873 -36.8031 -12.7646 -30.4519 13.8873 -30.4519 -16.9172 GPRESSAVG: 39487000 9.99777 -38.941 16.5039 -37.222 -13.3146 -31.0129 11.9079 -31.3133 -17.9478 TIMING: 39487000 CPU: 7736.07, 0.00964884/step Wall: 7736.07, 0.00964885/step, 28.1773 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39487000 1954.9509 10505.9773 6842.0702 87.1949 -81523.3803 625.8945 0.0000 0.0000 24540.8804 -36966.4122 311.8687 -61507.2925 -36794.3413 310.9289 -435.4707 -425.9603 350288.2586 -6.1859 -7.0882 LDB: ============= START OF LOAD BALANCING ============== 7741.18 LDB: ============== END OF LOAD BALANCING =============== 7741.18 LDB: =============== DONE WITH MIGRATION ================ 7741.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7741.58 LDB: Largest compute 100 load 0.044951 is 13.6% of average load 0.330713 LDB: Average compute 0.012467 is 3.8% of average load 0.330713 LDB: TIME 7741.58 LOAD: AVG 0.330713 MAX 0.363217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7741.58 LOAD: AVG 0.330713 MAX 0.363217 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7741.58 LOAD: AVG 0.330713 MAX 0.350075 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7741.59 LDB: =============== DONE WITH MIGRATION ================ 7741.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 39487500 -43.2238 157.595 -32.3934 157.595 591.175 176.413 -32.3934 176.413 400.087 GPRESSURE: 39487500 -74.7365 -88.3091 78.5509 360.128 667.888 82.2057 -185.222 211.783 299.618 PRESSAVG: 39487500 -46.7244 -13.8845 -13.0837 -13.8845 15.1893 -35.3584 -13.0837 -35.3584 -20.9709 GPRESSAVG: 39487500 -46.063 -11.6895 -12.4432 -15.9899 14.0316 -35.1735 -12.253 -36.2674 -19.8702 TIMING: 39487500 CPU: 7740.96, 0.00979279/step Wall: 7740.96, 0.00979279/step, 28.5963 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39487500 1895.6273 10395.9785 6923.2002 92.5317 -81785.0825 774.4514 0.0000 0.0000 24431.2113 -37272.0819 310.4750 -61703.2933 -37091.7503 310.1054 316.0126 297.5896 349619.8182 -17.5020 -17.3005 PRESSURE: 39488000 325.446 129.198 -200.229 129.198 -43.7016 0.550887 -200.229 0.550887 -94.5281 GPRESSURE: 39488000 319.701 127.627 -244.682 14.1494 -37.3448 31.2259 -198.216 59.2615 -84.0475 PRESSAVG: 39488000 -57.0334 -18.7909 -26.0176 -18.7909 35.4977 -19.6947 -26.0176 -19.6947 -9.86118 GPRESSAVG: 39488000 -56.2044 -19.4526 -25.9457 -18.0856 34.9016 -19.0376 -27.343 -20.0705 -8.87711 TIMING: 39488000 CPU: 7745.83, 0.00973123/step Wall: 7745.83, 0.00973123/step, 28.4152 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39488000 1819.7303 10455.8448 6824.0284 86.0051 -81636.2934 760.8313 0.0000 0.0000 24348.3466 -37341.5068 309.4220 -61689.8535 -37163.2197 308.7818 62.4053 66.1028 350881.8967 -10.4656 -10.0600 PRESSURE: 39488500 -340.668 -86.4215 -197.683 -86.4215 617.208 174.464 -197.683 174.464 26.3932 GPRESSURE: 39488500 -271.778 -147.28 -3.41865 -165.666 541.965 148.086 -135.53 68.4519 68.9018 PRESSAVG: 39488500 -22.4732 9.12296 98.5583 9.12296 60.883 -69.0946 98.5583 -69.0946 10.4932 GPRESSAVG: 39488500 -24.7084 9.20817 96.6908 10.334 61.2693 -69.9652 98.5468 -68.8814 10.4996 TIMING: 39488500 CPU: 7750.71, 0.00976145/step Wall: 7750.71, 0.00976145/step, 28.5021 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39488500 1961.1782 10397.0399 6814.5250 96.3781 -81559.3580 755.9050 0.0000 0.0000 24397.7425 -37136.5893 310.0497 -61534.3317 -36967.9785 309.6493 100.9779 113.0296 349879.0357 16.3010 15.6868 LDB: ============= START OF LOAD BALANCING ============== 7756.79 LDB: ============== END OF LOAD BALANCING =============== 7756.79 LDB: =============== DONE WITH MIGRATION ================ 7756.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7757.18 LDB: Largest compute 100 load 0.044057 is 13.3% of average load 0.330309 LDB: Average compute 0.012473 is 3.8% of average load 0.330309 LDB: TIME 7757.18 LOAD: AVG 0.330309 MAX 0.36083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7757.18 LOAD: AVG 0.330309 MAX 0.36083 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7757.19 LOAD: AVG 0.330309 MAX 0.349938 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7757.19 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7757.19 PRESSURE: 39489000 178.319 -148.109 31.1378 -148.109 -530.544 167.675 31.1378 167.675 107.205 GPRESSURE: 39489000 107.379 -326.265 4.17092 -62.3903 -545.342 253.049 148.013 146.394 202.578 PRESSAVG: 39489000 39.056 20.0692 27.8852 20.0692 1.41154 25.1247 27.8852 25.1247 14.0163 GPRESSAVG: 39489000 41.5825 20.9456 29.5288 19.5078 0.452395 23.1361 28.2539 25.5228 14.8722 TIMING: 39489000 CPU: 7755.59, 0.00975724/step Wall: 7755.59, 0.00975724/step, 28.4884 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39489000 1861.5243 10408.3491 6863.3297 84.4625 -81324.4266 532.2858 0.0000 0.0000 24266.5181 -37307.9570 308.3821 -61574.4751 -37129.2155 308.8934 -81.6733 -78.4616 349823.2127 18.1613 18.9690 PRESSURE: 39489500 -270.571 170.956 63.7816 170.956 27.7985 491.263 63.7816 491.263 -469.417 GPRESSURE: 39489500 -345.842 130.014 28.2686 140.407 77.9046 486.394 1.52783 364.196 -427.248 PRESSAVG: 39489500 -7.84692 -30.6962 -52.8138 -30.6962 10.7289 56.4343 -52.8138 56.4343 -21.7359 GPRESSAVG: 39489500 -8.97779 -31.5806 -52.536 -28.9394 12.8109 56.9015 -53.1968 52.8407 -20.1513 TIMING: 39489500 CPU: 7760.46, 0.00974784/step Wall: 7760.46, 0.00974784/step, 28.4596 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39489500 1912.2905 10386.4981 6876.7419 83.4906 -81077.5006 642.8220 0.0000 0.0000 24063.5567 -37112.1008 305.8028 -61175.6575 -36936.9784 308.8543 -237.3966 -231.7283 350928.7141 -6.2846 -5.4394 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 -520.81 0.559346 41.5308 0.559346 332.572 173.105 41.5308 173.105 -9.31933 GPRESSURE: 39490000 -449.615 117.165 56.093 -50.0652 229.719 57.4264 -101.573 164.537 -11.8093 PRESSAVG: 39490000 -8.46218 -13.8808 -50.449 -13.8808 -34.5577 21.2106 -50.449 21.2106 -4.09171 GPRESSAVG: 39490000 -8.00269 -14.0826 -49.1738 -13.4433 -36.2768 21.5392 -51.2818 22.6419 -5.25436 TIMING: 39490000 CPU: 7765.35, 0.00978024/step Wall: 7765.35, 0.00978024/step, 28.5529 hours remaining, 3842.250000 MB of memory 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 1904.2313 10256.4635 6920.1144 91.0593 -81525.5934 620.9074 0.0000 0.0000 24427.5048 -37305.3127 310.4279 -61732.8175 -37127.8773 308.6731 -65.8525 -77.2350 350427.8879 -15.7039 -16.5113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39490000 PRESSURE: 39490500 -97.4818 -100.901 437.947 -100.901 24.1821 364.88 437.947 364.88 12.4341 GPRESSURE: 39490500 49.4647 -57.9461 212.607 -354.948 23.8307 274.684 227.029 287.488 -77.5274 PRESSAVG: 39490500 26.8193 36.3915 -7.65759 36.3915 -11.1384 -36.9001 -7.65759 -36.9001 20.6289 GPRESSAVG: 39490500 25.8178 36.1618 -8.78814 36.575 -9.71051 -36.6832 -8.78988 -37.9305 20.0948 TIMING: 39490500 CPU: 7770.21, 0.00971274/step Wall: 7770.21, 0.00971274/step, 28.3545 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39490500 1888.5456 10485.1845 6882.6951 96.0076 -81287.1872 392.3706 0.0000 0.0000 24431.7666 -37110.6172 310.4821 -61542.3838 -36929.9882 310.0948 -20.2885 -1.4106 350187.1285 12.1033 12.0674 LDB: ============= START OF LOAD BALANCING ============== 7772.4 LDB: ============== END OF LOAD BALANCING =============== 7772.4 LDB: =============== DONE WITH MIGRATION ================ 7772.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7772.79 LDB: Largest compute 2569 load 0.041947 is 12.8% of average load 0.328692 LDB: Average compute 0.012441 is 3.8% of average load 0.328692 LDB: TIME 7772.79 LOAD: AVG 0.328692 MAX 0.353863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7772.79 LOAD: AVG 0.328692 MAX 0.353863 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7772.79 LOAD: AVG 0.328692 MAX 0.347955 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7772.8 LDB: =============== DONE WITH MIGRATION ================ 7772.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39491000 -183.694 222.775 -169.643 222.775 266.603 288.751 -169.643 288.751 132.539 GPRESSURE: 39491000 -87.8276 109.015 -230.939 346.763 210.323 279.77 -229.406 110.428 164.728 PRESSAVG: 39491000 17.2476 13.3953 -38.901 13.3953 -49.1686 -35.159 -38.901 -35.159 -18.9979 GPRESSAVG: 39491000 18.4888 13.2022 -36.1965 14.9082 -48.7175 -33.9979 -36.9595 -35.1405 -20.2428 TIMING: 39491000 CPU: 7775.11, 0.00980125/step Wall: 7775.11, 0.00980125/step, 28.6115 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39491000 1881.9018 10423.4711 6879.7180 89.7220 -81459.0011 805.5262 0.0000 0.0000 24282.0823 -37096.5797 308.5799 -61378.6620 -36913.7100 310.0716 71.8161 95.7411 350700.5066 -16.9730 -16.8238 PRESSURE: 39491500 138.845 286.865 74.4928 286.865 117.463 -572.581 74.4928 -572.581 362.258 GPRESSURE: 39491500 51.9825 433.39 128.138 310.652 293.216 -586.335 65.4247 -454.8 317.919 PRESSAVG: 39491500 -6.2189 82.0198 2.597 82.0198 16.0598 -82.2531 2.597 -82.2531 -9.05164 GPRESSAVG: 39491500 -6.57825 82.6442 2.43663 80.1573 16.4145 -81.5356 2.51033 -83.363 -9.78592 TIMING: 39491500 CPU: 7779.97, 0.00972767/step Wall: 7779.97, 0.00972767/step, 28.3953 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39491500 1877.9828 10388.8856 6799.6329 82.4044 -81389.9591 629.9221 0.0000 0.0000 24339.2294 -37271.9018 309.3061 -61611.1313 -37102.8602 309.6220 206.1887 221.0392 351281.7773 0.2631 0.0168 PRESSURE: 39492000 -550.014 -85.3875 222.939 -85.3875 141.341 -22.8796 222.939 -22.8796 -114.322 GPRESSURE: 39492000 -474.326 -26.9398 202.298 -82.6231 151.865 -52.8209 240.524 13.3421 -175.412 PRESSAVG: 39492000 -48.4094 72.0692 52.2341 72.0692 96.2097 -45.3904 52.2341 -45.3904 -13.8574 GPRESSAVG: 39492000 -50.2552 71.2985 51.5526 72.415 97.9342 -45.0454 52.1717 -44.9358 -14.0485 TIMING: 39492000 CPU: 7784.86, 0.00976702/step Wall: 7784.86, 0.00976702/step, 28.5088 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39492000 1960.2881 10355.0632 6836.1656 92.2465 -81223.1136 421.3806 0.0000 0.0000 24457.3554 -37100.6141 310.8073 -61557.9695 -36917.8621 309.5179 -174.3315 -165.9578 350381.7272 11.3143 11.2102 LDB: ============= START OF LOAD BALANCING ============== 7788.02 LDB: ============== END OF LOAD BALANCING =============== 7788.02 LDB: =============== DONE WITH MIGRATION ================ 7788.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7788.41 LDB: Largest compute 2693 load 0.041302 is 12.5% of average load 0.330890 LDB: Average compute 0.012445 is 3.8% of average load 0.330890 LDB: TIME 7788.42 LOAD: AVG 0.33089 MAX 0.361277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7788.42 LOAD: AVG 0.33089 MAX 0.361277 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7788.42 LOAD: AVG 0.33089 MAX 0.35048 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7788.42 LDB: =============== DONE WITH MIGRATION ================ 7788.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39492500 -415.105 -29.0513 133.733 -29.0513 260.522 98.0265 133.733 98.0265 -29.0527 GPRESSURE: 39492500 -251.938 99.9539 46.7562 17.2998 199.487 -3.35751 97.9713 89.9302 -22.7435 PRESSAVG: 39492500 43.9499 -4.62008 -18.4017 -4.62008 -36.8779 -2.73599 -18.4017 -2.73599 0.97283 GPRESSAVG: 39492500 44.1433 -5.44299 -16.743 -7.21228 -35.971 -3.9132 -18.664 -2.85326 0.778931 TIMING: 39492500 CPU: 7789.72, 0.00971947/step Wall: 7789.72, 0.00971947/step, 28.3687 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39492500 1935.1594 10555.4406 6867.6617 92.0466 -81281.0705 490.3494 0.0000 0.0000 24466.6653 -36873.7477 310.9256 -61340.4129 -36689.2379 311.1772 -61.2120 -25.0648 350751.4663 2.6816 2.9838 PRESSURE: 39493000 -46.1566 -251.654 379.22 -251.654 97.9636 -198.548 379.22 -198.548 -814.187 GPRESSURE: 39493000 -73.7019 -123.89 343.646 -157.853 177.77 -212.303 322.46 -195.662 -788.465 PRESSAVG: 39493000 -40.5777 23.8373 25.8628 23.8373 23.4392 40.908 25.8628 40.908 31.2328 GPRESSAVG: 39493000 -39.2542 22.4211 26.5011 25.868 24.214 42.8848 25.9256 39.0866 30.88 TIMING: 39493000 CPU: 7794.58, 0.0097356/step Wall: 7794.58, 0.0097356/step, 28.4144 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39493000 1905.4772 10311.3380 6811.4176 80.8770 -81540.8470 661.6331 0.0000 0.0000 24274.1238 -37495.9804 308.4787 -61770.1042 -37314.1336 309.5127 -254.1266 -228.1323 350029.7140 4.6981 5.2799 PRESSURE: 39493500 -336.422 -64.5776 -108.813 -64.5776 -153.105 -363.497 -108.813 -363.497 -561.975 GPRESSURE: 39493500 -279.621 -227.274 -65.9431 -76.1679 -185.451 -482.865 -142.974 -375.641 -502.867 PRESSAVG: 39493500 14.223 3.64805 -29.6805 3.64805 14.0276 -10.171 -29.6805 -10.171 11.9091 GPRESSAVG: 39493500 13.5106 4.41587 -30.5025 1.76912 14.3632 -10.1718 -30.7548 -7.7282 10.9946 TIMING: 39493500 CPU: 7799.44, 0.00970897/step Wall: 7799.44, 0.00970897/step, 28.3354 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39493500 1926.7846 10452.1985 6823.2718 105.4491 -81601.3306 635.3639 0.0000 0.0000 24106.5878 -37551.6750 306.3497 -61658.2628 -37372.6745 307.9351 -350.5010 -322.6460 349988.0239 13.3866 12.9561 LDB: ============= START OF LOAD BALANCING ============== 7803.56 LDB: ============== END OF LOAD BALANCING =============== 7803.56 LDB: =============== DONE WITH MIGRATION ================ 7803.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7803.95 LDB: Largest compute 2733 load 0.041678 is 12.6% of average load 0.329882 LDB: Average compute 0.012491 is 3.8% of average load 0.329882 LDB: TIME 7803.95 LOAD: AVG 0.329882 MAX 0.360039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7803.96 LOAD: AVG 0.329882 MAX 0.360039 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7803.96 LOAD: AVG 0.329882 MAX 0.349447 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7803.96 LDB: =============== DONE WITH MIGRATION ================ 7803.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 39494000 468.863 -213.5 -33.8949 -213.5 313.628 -168.65 -33.8949 -168.65 470.954 GPRESSURE: 39494000 331.021 -136.376 17.5618 -22.9613 416.679 -197.49 38.8833 -217.568 556.783 PRESSAVG: 39494000 -59.6627 -4.58207 -15.307 -4.58207 55.4489 -36.3128 -15.307 -36.3128 -1.46115 GPRESSAVG: 39494000 -60.7474 -6.22316 -15.256 -4.03879 55.7144 -36.3054 -14.0468 -38.6727 -0.0646322 TIMING: 39494000 CPU: 7804.29, 0.00970464/step Wall: 7804.29, 0.00970464/step, 28.3214 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39494000 1910.7371 10409.5713 6874.7043 84.4608 -81582.5423 730.8918 0.0000 0.0000 24062.9579 -37509.2191 305.7952 -61572.1771 -37333.6428 308.4301 417.8149 434.8276 349083.6879 -1.8916 -1.6992 PRESSURE: 39494500 -161.168 270.096 -263.041 270.096 -448.538 -98.2886 -263.041 -98.2886 -46.7263 GPRESSURE: 39494500 -181.843 204.59 -113.441 67.2313 -386 -171.21 -348.392 -196.987 -175.008 PRESSAVG: 39494500 0.504804 50.1414 0.725336 50.1414 -36.3634 -39.8177 0.725336 -39.8177 -6.02593 GPRESSAVG: 39494500 0.414395 50.5329 0.830268 50.7313 -37.3598 -39.0767 1.54209 -37.4034 -6.23611 TIMING: 39494500 CPU: 7809.12, 0.00966211/step Wall: 7809.12, 0.00966211/step, 28.1959 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39494500 1933.5662 10345.4545 6882.8202 82.4359 -81256.1871 404.1239 0.0000 0.0000 24307.6810 -37300.1054 308.9052 -61607.7864 -37129.5793 307.1888 -218.8106 -247.6168 351429.5478 -13.9615 -14.3938 PRESSURE: 39495000 165.885 -98.486 55.0528 -98.486 -61.8443 -108.53 55.0528 -108.53 164.479 GPRESSURE: 39495000 236.778 -217.679 103.95 -30.5231 -209.663 -40.1917 -103.524 -198.699 342.354 PRESSAVG: 39495000 -29.5518 45.1345 -36.5318 45.1345 8.08929 11.9434 -36.5318 11.9434 25.3542 GPRESSAVG: 39495000 -27.5852 45.8789 -34.3074 43.319 8.54433 12.5814 -37.2357 10.7259 26.0919 TIMING: 39495000 CPU: 7813.96, 0.00966934/step Wall: 7813.96, 0.00966934/step, 28.2157 hours remaining, 3842.250000 MB of memory 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 1886.3909 10449.0335 6868.7743 92.7115 -81180.7487 396.3592 0.0000 0.0000 24434.3502 -37053.1291 310.5149 -61487.4794 -36863.0931 309.5737 89.5065 123.1564 350101.3393 1.2972 2.3503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39495000 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 LDB: ============= START OF LOAD BALANCING ============== 7819.07 LDB: ============== END OF LOAD BALANCING =============== 7819.07 LDB: =============== DONE WITH MIGRATION ================ 7819.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7819.47 LDB: Largest compute 2528 load 0.041727 is 12.6% of average load 0.331299 LDB: Average compute 0.012414 is 3.7% of average load 0.331299 LDB: TIME 7819.47 LOAD: AVG 0.331299 MAX 0.363387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7819.47 LOAD: AVG 0.331299 MAX 0.363387 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7819.47 LOAD: AVG 0.331299 MAX 0.350469 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7819.48 LDB: =============== DONE WITH MIGRATION ================ 7819.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 39495500 247.546 -225.15 282.028 -225.15 -282.429 143.937 282.028 143.937 -229.238 GPRESSURE: 39495500 191.178 -181.336 265.464 -294.834 -234.938 133.232 275.532 84.297 -133.84 PRESSAVG: 39495500 -15.6373 7.25111 -44.6434 7.25111 -43.4738 -28.3627 -44.6434 -28.3627 -21.015 GPRESSAVG: 39495500 -15.4666 6.51848 -47.3252 6.51044 -43.513 -29.6345 -45.0027 -28.3273 -21.2132 TIMING: 39495500 CPU: 7818.84, 0.00977306/step Wall: 7818.84, 0.00977306/step, 28.517 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39495500 1937.7308 10475.8052 6875.7326 91.1749 -81610.4108 724.2580 0.0000 0.0000 24306.1713 -37199.5380 308.8860 -61505.7093 -37027.6560 309.4813 -88.0402 -59.2001 350218.4674 -26.7087 -26.7309 PRESSURE: 39496000 -70.0975 161.269 -43.564 161.269 -167.792 285.883 -43.564 285.883 -54.638 GPRESSURE: 39496000 -50.8748 119.65 255.154 164.959 -88.8289 241.326 -191.09 204.691 -138.504 PRESSAVG: 39496000 -12.4477 -14.134 -69.1903 -14.134 -3.24813 -6.75056 -69.1903 -6.75056 4.73109 GPRESSAVG: 39496000 -11.876 -15.7169 -67.0965 -12.8861 -4.32274 -5.56287 -68.6564 -5.17986 5.58814 TIMING: 39496000 CPU: 7823.71, 0.00973365/step Wall: 7823.71, 0.00973365/step, 28.4006 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39496000 1897.4200 10481.7070 6858.0747 93.4592 -81494.5053 727.8179 0.0000 0.0000 24469.4333 -36966.5931 310.9607 -61436.0265 -36788.8800 310.9862 -97.5090 -92.7359 349175.6206 -3.6549 -3.5369 PRESSURE: 39496500 -118.017 -282.171 435.588 -282.171 451.486 -204.5 435.588 -204.5 -225.117 GPRESSURE: 39496500 45.1178 -264.893 362.521 -239.742 402.915 -272.449 326.75 50.5734 -265.494 PRESSAVG: 39496500 -8.69093 44.3837 -23.2998 44.3837 4.54227 -29.8634 -23.2998 -29.8634 -23.1796 GPRESSAVG: 39496500 -12.0308 42.6204 -25.0523 45.6736 5.65119 -29.4911 -23.0363 -29.9783 -23.5941 TIMING: 39496500 CPU: 7828.56, 0.00970566/step Wall: 7828.56, 0.00970566/step, 28.3176 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39496500 1907.6372 10392.4462 6855.8809 85.2037 -81157.4110 537.1398 0.0000 0.0000 24564.1985 -36814.9047 312.1650 -61379.1032 -36633.0349 311.7416 36.1172 60.8463 351306.5808 -9.1094 -9.9912 LDB: ============= START OF LOAD BALANCING ============== 7834.65 LDB: ============== END OF LOAD BALANCING =============== 7834.65 LDB: =============== DONE WITH MIGRATION ================ 7834.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7835.04 LDB: Largest compute 111 load 0.042269 is 12.8% of average load 0.329740 LDB: Average compute 0.012412 is 3.8% of average load 0.329740 LDB: TIME 7835.04 LOAD: AVG 0.32974 MAX 0.367041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7835.04 LOAD: AVG 0.32974 MAX 0.367041 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7835.05 LOAD: AVG 0.32974 MAX 0.349339 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7835.05 LDB: =============== DONE WITH MIGRATION ================ 7835.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39497000 405.095 44.4254 -86.2286 44.4254 478.678 100.859 -86.2286 100.859 -229.07 GPRESSURE: 39497000 380.989 -39.6953 -36.8764 62.0921 443.592 153.431 -164.248 117.607 -59.6507 PRESSAVG: 39497000 7.12933 53.1598 -35.9218 53.1598 -32.9506 1.14927 -35.9218 1.14927 6.60965 GPRESSAVG: 39497000 7.10056 54.4339 -34.8503 50.5537 -34.0477 -0.720418 -37.6775 0.407034 7.98007 TIMING: 39497000 CPU: 7833.44, 0.00975844/step Wall: 7833.44, 0.00975844/step, 28.4702 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39497000 1941.4895 10549.9231 6817.2867 88.8472 -81372.4834 756.0616 0.0000 0.0000 24363.2734 -36855.6019 309.6116 -61218.8753 -36682.5288 311.4224 218.2343 254.9767 351068.5993 -6.4039 -6.3224 PRESSURE: 39497500 406.986 104.512 -92.7832 104.512 334.315 -138.788 -92.7832 -138.788 486.593 GPRESSURE: 39497500 380.218 -0.0834884 17.7521 97.3193 363.851 -169.832 -97.3363 77.9015 524.783 PRESSAVG: 39497500 -7.42346 -5.0109 -16.197 -5.0109 -13.7159 0.958949 -16.197 0.958949 12.9043 GPRESSAVG: 39497500 -7.49584 -6.53224 -15.6281 -4.22084 -14.0686 0.35668 -14.9556 3.14939 13.546 TIMING: 39497500 CPU: 7838.32, 0.00975222/step Wall: 7838.32, 0.00975222/step, 28.4508 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39497500 1943.5020 10542.6894 6865.4469 93.0066 -81326.0559 613.3234 0.0000 0.0000 24555.5182 -36712.5695 312.0547 -61268.0876 -36534.4150 311.1247 409.2979 422.9506 350061.3625 -2.7450 -2.6728 PRESSURE: 39498000 638.504 -40.5818 -220.051 -40.5818 -36.0469 88.1336 -220.051 88.1336 62.4418 GPRESSURE: 39498000 636.12 -124.733 -259.701 -174.544 57.5415 4.10936 -225.006 150.068 12.6304 PRESSAVG: 39498000 -0.238189 -37.4881 -107.955 -37.4881 55.6888 19.2516 -107.955 19.2516 33.8275 GPRESSAVG: 39498000 0.537904 -34.151 -107.745 -37.8456 54.4156 21.9048 -106.657 17.9403 33.4526 TIMING: 39498000 CPU: 7843.2, 0.00976391/step Wall: 7843.2, 0.00976391/step, 28.4835 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39498000 1893.8945 10451.4601 6859.0245 98.7438 -81314.0201 650.6213 0.0000 0.0000 24516.7356 -36843.5402 311.5619 -61360.2758 -36665.3208 311.3045 221.6330 235.4305 350867.1562 29.7594 29.4687 PRESSURE: 39498500 -221.308 -85.031 -19.0359 -85.031 405.993 -231.484 -19.0359 -231.484 -453.79 GPRESSURE: 39498500 -70.8704 -213.585 1.39501 150.97 367.067 -249.828 -125.454 -179.347 -476.314 PRESSAVG: 39498500 -17.7329 7.51912 -41.9287 7.51912 17.7229 -29.1913 -41.9287 -29.1913 8.93585 GPRESSAVG: 39498500 -18.8297 5.90243 -42.6959 9.70392 19.0625 -29.3624 -42.0952 -30.0711 8.29821 TIMING: 39498500 CPU: 7848.1, 0.00979196/step Wall: 7848.1, 0.00979196/step, 28.564 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39498500 1904.3452 10452.1141 6857.7840 84.6293 -81475.5356 697.9622 0.0000 0.0000 24498.9771 -36979.7237 311.3362 -61478.7007 -36803.3178 310.7097 -89.7018 -60.0388 351428.3340 2.9753 2.8437 LDB: ============= START OF LOAD BALANCING ============== 7850.28 LDB: ============== END OF LOAD BALANCING =============== 7850.28 LDB: =============== DONE WITH MIGRATION ================ 7850.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7850.68 LDB: Largest compute 100 load 0.040679 is 12.3% of average load 0.330449 LDB: Average compute 0.012394 is 3.8% of average load 0.330449 LDB: TIME 7850.68 LOAD: AVG 0.330449 MAX 0.349386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7850.68 LOAD: AVG 0.330449 MAX 0.349386 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7850.68 LOAD: AVG 0.330449 MAX 0.349386 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7850.68 LDB: =============== DONE WITH MIGRATION ================ 7850.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39499000 -73.3731 134.013 240.725 134.013 -295.105 -144.885 240.725 -144.885 22.3544 GPRESSURE: 39499000 -129.132 33.671 148.659 55.0548 -118.464 -97.1474 108.918 -123.249 -103.773 PRESSAVG: 39499000 6.14919 -25.6264 -27.5725 -25.6264 -22.9816 -21.4021 -27.5725 -21.4021 -32.51 GPRESSAVG: 39499000 6.74719 -24.0914 -26.2403 -25.3986 -21.4665 -19.9536 -27.5394 -21.1982 -32.8868 TIMING: 39499000 CPU: 7852.99, 0.00979361/step Wall: 7852.99, 0.00979361/step, 28.5674 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39499000 1928.6496 10478.4190 6884.5304 94.0064 -81566.1231 786.6665 0.0000 0.0000 24586.2982 -36807.5531 312.4459 -61393.8513 -36632.4565 311.5362 -115.3747 -117.1229 350801.8195 -16.4474 -15.8687 PRESSURE: 39499500 -447.344 10.1581 -0.429164 10.1581 -223.273 -75.8839 -0.429164 -75.8839 -445.3 GPRESSURE: 39499500 -321.003 -88.2482 45.234 68.0732 -270.501 -76.17 -137.587 -24.4061 -434.421 PRESSAVG: 39499500 -0.697418 -36.2118 12.8116 -36.2118 16.4484 -15.481 12.8116 -15.481 -2.16675 GPRESSAVG: 39499500 -0.24109 -37.8961 11.2061 -36.8514 17.6585 -16.1568 14.5596 -15.9104 -0.12463 TIMING: 39499500 CPU: 7857.88, 0.00978461/step Wall: 7857.88, 0.00978461/step, 28.5398 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39499500 1944.7027 10261.2490 6898.1121 85.4627 -81375.9272 583.1187 0.0000 0.0000 24645.1442 -36958.1377 313.1937 -61603.2819 -36765.0915 310.2570 -371.9725 -341.9746 349706.7200 4.5281 5.7643 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 -517.567 -205.325 -149.957 -205.325 -442.596 -173.524 -149.957 -173.524 -435.711 GPRESSURE: 39500000 -551.284 -216.626 -133.673 -192.49 -411.193 7.1121 -189.974 -166.772 -401.574 PRESSAVG: 39500000 5.4402 10.0049 -22.4442 10.0049 -34.7282 -44.442 -22.4442 -44.442 17.4136 GPRESSAVG: 39500000 4.4804 9.93206 -24.4207 12.8411 -35.5235 -44.396 -21.2151 -45.7859 17.1921 TIMING: 39500000 CPU: 7862.78, 0.00978369/step Wall: 7862.78, 0.00978369/step, 28.5358 hours remaining, 3842.250000 MB of memory 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 1903.2718 10520.8520 6917.8450 74.2276 -81298.8060 534.7553 0.0000 0.0000 24507.3122 -36840.5420 311.4421 -61347.8542 -36655.5070 309.8049 -465.2913 -454.6835 351346.9979 -3.9581 -4.6170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500000 LDB: ============= START OF LOAD BALANCING ============== 7865.94 LDB: ============== END OF LOAD BALANCING =============== 7865.94 LDB: =============== DONE WITH MIGRATION ================ 7865.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7866.33 LDB: Largest compute 2463 load 0.043497 is 13.2% of average load 0.330431 LDB: Average compute 0.012402 is 3.8% of average load 0.330431 LDB: TIME 7866.34 LOAD: AVG 0.330431 MAX 0.355674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7866.34 LOAD: AVG 0.330431 MAX 0.355674 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7866.34 LOAD: AVG 0.330431 MAX 0.349793 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7866.34 LDB: =============== DONE WITH MIGRATION ================ 7866.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39500500 -419.182 285.203 -374.111 285.203 255.38 -282.245 -374.111 -282.245 345.014 GPRESSURE: 39500500 -150.301 176.544 -328.522 240.761 321.625 -258.836 -275.252 -81.7922 73.7974 PRESSAVG: 39500500 43.5708 17.7543 -4.90198 17.7543 -31.7584 5.97576 -4.90198 5.97576 -12.6707 GPRESSAVG: 39500500 41.3939 18.2556 -4.85426 16.9753 -32.9459 6.38226 -4.88668 8.63186 -12.7153 TIMING: 39500500 CPU: 7867.64, 0.00972385/step Wall: 7867.64, 0.00972385/step, 28.3599 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39500500 1883.9023 10557.5867 6887.8871 91.6968 -81282.1787 491.7004 0.0000 0.0000 24285.6083 -37083.7972 308.6247 -61369.4054 -36906.1721 310.5517 60.4040 81.7073 349238.8261 -0.2861 -1.4224 PRESSURE: 39501000 -274.402 87.5096 208.205 87.5096 -445.053 184.631 208.205 184.631 -113.11 GPRESSURE: 39501000 -94.1333 118.616 304.878 -77.1435 -504.765 58.7051 222.947 207.649 -109.52 PRESSAVG: 39501000 -0.340468 5.51431 26.2549 5.51431 -54.0352 12.948 26.2549 12.948 18.9398 GPRESSAVG: 39501000 0.110008 3.48651 27.4908 4.61364 -54.7995 14.1191 26.5638 12.8553 19.1653 TIMING: 39501000 CPU: 7872.52, 0.00977214/step Wall: 7872.52, 0.00977214/step, 28.4994 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39501000 1934.2168 10387.1372 6890.9680 89.8901 -81383.4028 633.8817 0.0000 0.0000 24420.0313 -37027.2777 310.3329 -61447.3090 -36833.0638 311.1128 -277.5216 -236.1393 351749.6697 -11.8120 -11.8414 PRESSURE: 39501500 640.139 -170.171 75.3037 -170.171 36.0828 -50.3255 75.3037 -50.3255 -219.06 GPRESSURE: 39501500 677.002 -157.464 40.4248 -203.476 -55.0213 -140.163 123.074 0.14022 -99.0212 PRESSAVG: 39501500 -41.6526 15.1914 -34.6703 15.1914 -31.9011 -0.798012 -34.6703 -0.798012 -1.95991 GPRESSAVG: 39501500 -41.5724 15.6104 -35.3803 15.9991 -33.8697 -1.71266 -35.3673 -1.03672 -2.7523 TIMING: 39501500 CPU: 7877.39, 0.00972815/step Wall: 7877.39, 0.00972815/step, 28.3697 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39501500 1859.4957 10536.2890 6828.4908 87.8426 -81036.1160 497.7730 0.0000 0.0000 24163.1451 -37063.0798 307.0684 -61226.2249 -36883.2075 309.6386 152.3875 174.3198 351629.8503 -25.1712 -26.0648 LDB: ============= START OF LOAD BALANCING ============== 7881.54 LDB: ============== END OF LOAD BALANCING =============== 7881.54 LDB: =============== DONE WITH MIGRATION ================ 7881.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7881.93 LDB: Largest compute 2463 load 0.040111 is 12.2% of average load 0.328778 LDB: Average compute 0.012375 is 3.8% of average load 0.328778 LDB: TIME 7881.93 LOAD: AVG 0.328778 MAX 0.358694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7881.94 LOAD: AVG 0.328778 MAX 0.358694 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7881.94 LOAD: AVG 0.328778 MAX 0.347512 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7881.94 LDB: =============== DONE WITH MIGRATION ================ 7881.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 39502000 187.504 157.158 -366.532 157.158 178.164 -247.533 -366.532 -247.533 -301.382 GPRESSURE: 39502000 47.5559 41.9471 -337.716 -125.972 108.99 -312.548 -245.94 -79.5536 -80.3077 PRESSAVG: 39502000 52.1384 25.8132 -44.0842 25.8132 -27.2631 19.6681 -44.0842 19.6681 7.23548 GPRESSAVG: 39502000 53.3609 26.2792 -42.5271 25.8166 -26.1695 20.2722 -41.277 19.4177 6.95067 TIMING: 39502000 CPU: 7882.28, 0.00978579/step Wall: 7882.28, 0.00978579/step, 28.5364 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39502000 1896.1134 10378.1881 6883.4247 97.1487 -81499.4189 663.4862 0.0000 0.0000 24522.7292 -37058.3286 311.6380 -61581.0578 -36891.6444 309.9074 21.4287 25.4128 351784.3538 10.7036 11.3807 PRESSURE: 39502500 -107.765 -283.048 258.105 -283.048 -383.629 428.444 258.105 428.444 230.965 GPRESSURE: 39502500 -113.017 -315.885 389.433 -248.685 -366.144 404.021 367.896 413.225 282.177 PRESSAVG: 39502500 3.62319 6.32023 -47.7278 6.32023 -74.0147 40.0463 -47.7278 40.0463 -3.31958 GPRESSAVG: 39502500 4.00335 4.25044 -48.1396 7.96249 -75.1935 40.3617 -47.7652 40.8474 -4.02271 TIMING: 39502500 CPU: 7887.12, 0.00967081/step Wall: 7887.12, 0.00967081/step, 28.1998 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39502500 1910.3506 10322.5872 6827.6426 85.9570 -81376.8609 757.4023 0.0000 0.0000 24468.4370 -37004.4841 310.9481 -61472.9212 -36824.9021 309.9587 -86.8097 -65.6613 350150.4503 -24.5704 -25.0709 PRESSURE: 39503000 -160.771 140.935 -584.43 140.935 -354.309 -133.022 -584.43 -133.022 -200.945 GPRESSURE: 39503000 -355.972 30.521 -461.935 192.294 -340.637 -116.027 -344.265 -159.263 13.0337 PRESSAVG: 39503000 26.8948 5.63772 -73.0942 5.63772 11.8432 50.8629 -73.0942 50.8629 32.8787 GPRESSAVG: 39503000 25.4021 4.43748 -74.6265 6.16891 11.1928 52.1875 -73.7504 49.366 34.1496 TIMING: 39503000 CPU: 7892, 0.00976685/step Wall: 7892, 0.00976685/step, 28.4785 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39503000 1887.3750 10507.5385 6823.0178 96.9794 -81425.4827 615.9228 0.0000 0.0000 24294.6668 -37199.9825 308.7398 -61494.6493 -37022.6545 310.4364 -238.6749 -227.8583 350501.2436 23.8722 23.5815 LDB: ============= START OF LOAD BALANCING ============== 7897.12 LDB: ============== END OF LOAD BALANCING =============== 7897.12 LDB: =============== DONE WITH MIGRATION ================ 7897.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7897.51 LDB: Largest compute 78 load 0.041949 is 12.7% of average load 0.329279 LDB: Average compute 0.012441 is 3.8% of average load 0.329279 LDB: TIME 7897.51 LOAD: AVG 0.329279 MAX 0.359421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7897.52 LOAD: AVG 0.329279 MAX 0.359421 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7897.52 LOAD: AVG 0.329279 MAX 0.348483 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7897.52 LDB: =============== DONE WITH MIGRATION ================ 7897.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 39503500 122.867 -314.572 -190.71 -314.572 -309.955 -152.766 -190.71 -152.766 -121.389 GPRESSURE: 39503500 137.335 -268.885 -176.341 -316.526 -339.786 -184.269 -214.682 -249.386 -66.2472 PRESSAVG: 39503500 64.9543 -23.193 17.688 -23.193 -44.722 -28.5484 17.688 -28.5484 7.24455 GPRESSAVG: 39503500 66.8864 -20.5864 16.3476 -24.5319 -44.6055 -27.2646 18.2254 -29.7539 7.68999 TIMING: 39503500 CPU: 7896.89, 0.0097858/step Wall: 7896.89, 0.0097858/step, 28.5324 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39503500 1899.9342 10536.8560 6823.2355 96.5187 -81333.0791 522.4012 0.0000 0.0000 24188.4349 -37265.6986 307.3898 -61454.1335 -37090.3464 309.1792 -102.8256 -89.5658 350623.7990 9.1589 9.9903 PRESSURE: 39504000 -701.226 -287.266 99.2058 -287.266 -474.441 -159.329 99.2058 -159.329 -104.08 GPRESSURE: 39504000 -685.544 -178.823 3.04976 -208.691 -423.699 -307.711 161.852 -62.5564 -8.36386 PRESSAVG: 39504000 -12.1233 11.0679 34.338 11.0679 -58.8511 -28.9354 34.338 -28.9354 19.5 GPRESSAVG: 39504000 -13.1187 11.856 35.2989 10.2511 -58.2877 -29.4847 34.8992 -30.4593 19.3655 TIMING: 39504000 CPU: 7901.73, 0.00967359/step Wall: 7901.73, 0.00967359/step, 28.2039 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39504000 1898.0037 10415.1351 6873.5505 90.2778 -81300.4300 562.6055 0.0000 0.0000 24284.5228 -37176.3345 308.6109 -61460.8574 -36994.8207 308.7842 -426.5823 -372.5357 350567.2818 -17.1581 -17.3470 PRESSURE: 39504500 -573.409 -523.239 -46.3099 -523.239 9.42066 -378.681 -46.3099 -378.681 -425.557 GPRESSURE: 39504500 -492.506 -217.223 -73.4509 -625.95 29.9679 -405.311 46.9313 -301.935 -423.821 PRESSAVG: 39504500 35.8158 40.398 -6.27604 40.398 -97.3406 -5.59501 -6.27604 -5.59501 27.1708 GPRESSAVG: 39504500 35.8877 40.5222 -4.81838 41.5904 -97.5241 -5.69052 -5.04325 -3.98385 28.4638 TIMING: 39504500 CPU: 7906.61, 0.009753/step Wall: 7906.61, 0.009753/step, 28.4341 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39504500 1921.9142 10407.4729 6850.6316 84.9237 -81460.2204 614.0751 0.0000 0.0000 24465.2246 -37115.9783 310.9073 -61581.2029 -36939.8480 310.2699 -329.8484 -295.4532 350206.3634 -11.4513 -11.0576 LDB: ============= START OF LOAD BALANCING ============== 7912.69 LDB: ============== END OF LOAD BALANCING =============== 7912.69 LDB: =============== DONE WITH MIGRATION ================ 7912.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7913.08 LDB: Largest compute 78 load 0.040832 is 12.3% of average load 0.330681 LDB: Average compute 0.012456 is 3.8% of average load 0.330681 LDB: TIME 7913.08 LOAD: AVG 0.330681 MAX 0.350307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7913.08 LOAD: AVG 0.330681 MAX 0.350307 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7913.08 LOAD: AVG 0.330681 MAX 0.350307 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7913.09 LDB: =============== DONE WITH MIGRATION ================ 7913.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 39505000 -495.019 -142.823 -292.737 -142.823 -500.263 -98.4192 -292.737 -98.4192 124.445 GPRESSURE: 39505000 -303.102 -120.037 -253.152 -89.2867 -501.153 -114.787 -156.47 -50.8712 19.6573 PRESSAVG: 39505000 65.0402 -0.348289 -12.9318 -0.348289 -36.0037 16.3206 -12.9318 16.3206 -14.8602 GPRESSAVG: 39505000 63.2033 -1.02178 -12.3896 0.216623 -35.6886 17.2442 -15.5905 17.3618 -15.5913 TIMING: 39505000 CPU: 7911.49, 0.00975968/step Wall: 7911.49, 0.00975968/step, 28.4522 hours remaining, 3842.250000 MB of memory 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 1876.5881 10532.7102 6887.7962 77.4063 -81537.4404 710.3021 0.0000 0.0000 24354.3193 -37098.3182 309.4979 -61452.6375 -36920.8797 310.1857 -290.2788 -261.5327 350614.9966 4.7255 3.9745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39505000 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: 39505500 -398.266 277.888 -50.3321 277.888 155.312 -71.0465 -50.3321 -71.0465 -53.3656 GPRESSURE: 39505500 -274.762 161.308 -133.381 244.57 165.208 -197.581 69.9113 -122.997 -92.5338 PRESSAVG: 39505500 12.3278 3.7054 -22.1646 3.7054 0.847289 43.2003 -22.1646 43.2003 15.5051 GPRESSAVG: 39505500 13.1013 4.87977 -22.1073 3.27932 1.23512 42.6744 -21.6849 43.7889 15.646 TIMING: 39505500 CPU: 7916.37, 0.0097704/step Wall: 7916.37, 0.0097704/step, 28.4821 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39505500 1927.8441 10535.0615 6863.1479 103.2015 -81172.5297 621.4382 0.0000 0.0000 24533.0246 -36588.8118 311.7689 -61121.8364 -36400.3139 310.7010 -98.7735 -67.3627 349990.3765 9.5600 9.9941 PRESSURE: 39506000 -465.643 121.396 -200.539 121.396 -168.335 130.24 -200.539 130.24 -15.8515 GPRESSURE: 39506000 -434.074 115.576 -176.498 82.2336 -95.4224 211.788 -109.84 168.847 -21.0418 PRESSAVG: 39506000 -31.9474 -10.418 -9.99399 -10.418 -1.07961 4.2529 -9.99399 4.2529 35.1036 GPRESSAVG: 39506000 -33.0653 -11.3378 -8.57961 -10.8171 -0.84212 1.4673 -9.17953 5.0377 33.8933 TIMING: 39506000 CPU: 7921.22, 0.00970365/step Wall: 7921.22, 0.00970365/step, 28.2861 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39506000 1942.2701 10474.9625 6902.7916 89.7161 -81191.1957 512.3641 0.0000 0.0000 24338.8580 -36930.2333 309.3014 -61269.0913 -36745.8623 311.8494 -216.6098 -183.5128 350586.5493 0.6922 -0.0047 PRESSURE: 39506500 101.149 245.345 -55.3749 245.345 -286.394 -350.961 -55.3749 -350.961 146.511 GPRESSURE: 39506500 -14.7675 113.724 -93.1627 175.752 -171.331 -303.214 -106.317 -380.892 197.412 PRESSAVG: 39506500 12.3442 11.118 5.03337 11.118 7.44574 -27.7185 5.03337 -27.7185 11.3706 GPRESSAVG: 39506500 13.3688 11.64 4.46373 9.99333 6.49644 -24.9032 6.53169 -30.1886 11.4329 TIMING: 39506500 CPU: 7926.1, 0.00974364/step Wall: 7926.1, 0.00974364/step, 28.4014 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39506500 1912.7414 10482.0547 6842.6532 83.9099 -81377.3312 598.4816 0.0000 0.0000 24428.4319 -37029.0585 310.4397 -61457.4904 -36856.5341 310.8885 -12.9112 3.7711 350224.0165 10.3869 10.4327 LDB: ============= START OF LOAD BALANCING ============== 7928.29 LDB: ============== END OF LOAD BALANCING =============== 7928.29 LDB: =============== DONE WITH MIGRATION ================ 7928.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7928.68 LDB: Largest compute 2463 load 0.043297 is 13.1% of average load 0.329380 LDB: Average compute 0.012454 is 3.8% of average load 0.329380 LDB: TIME 7928.68 LOAD: AVG 0.32938 MAX 0.357893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7928.68 LOAD: AVG 0.32938 MAX 0.357893 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7928.68 LOAD: AVG 0.32938 MAX 0.348469 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7928.69 LDB: =============== DONE WITH MIGRATION ================ 7928.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39507000 625.063 27.9544 111.991 27.9544 285.791 -323.709 111.991 -323.709 302.6 GPRESSURE: 39507000 659.819 28.2579 178.604 -103.099 283.708 -164.165 6.00798 -123.126 303.375 PRESSAVG: 39507000 34.729 42.3085 -29.7131 42.3085 -38.2655 -33.4699 -29.7131 -33.4699 -2.60904 GPRESSAVG: 39507000 36.1371 40.2211 -27.8667 44.2726 -37.6662 -32.7088 -29.981 -34.9203 -3.59217 TIMING: 39507000 CPU: 7930.99, 0.00978955/step Wall: 7930.99, 0.00978955/step, 28.5338 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39507000 1960.0624 10411.6775 6911.8969 83.1180 -81616.4248 997.3294 0.0000 0.0000 24461.2381 -36791.1026 310.8566 -61252.3406 -36622.6195 310.3890 404.4847 415.6339 350597.2126 -2.0485 -1.7071 PRESSURE: 39507500 70.5446 139.544 -367.398 139.544 159.153 -20.8171 -367.398 -20.8171 139.019 GPRESSURE: 39507500 182.272 138.936 -353.612 175.305 191.479 -44.9954 -151.42 33.6282 68.508 PRESSAVG: 39507500 42.3521 29.439 -68.3174 29.439 -51.5738 -42.6108 -68.3174 -42.6108 -8.06153 GPRESSAVG: 39507500 42.5028 30.2204 -68.1677 28.6075 -51.4454 -42.3256 -70.0218 -41.9315 -7.88698 TIMING: 39507500 CPU: 7935.87, 0.00976619/step Wall: 7935.87, 0.00976619/step, 28.4644 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39507500 1874.9428 10436.5155 6854.4164 95.4741 -81508.3706 802.8862 0.0000 0.0000 24542.2420 -36901.8935 311.8860 -61444.1355 -36719.1182 310.7663 122.9055 147.4196 352280.6089 -5.7611 -5.6099 PRESSURE: 39508000 -563.977 180.216 -103.955 180.216 -226.091 -74.1332 -103.955 -74.1332 -135.499 GPRESSURE: 39508000 -441.541 73.783 -41.1309 75.5076 -434.584 -74.2447 10.1691 -29.7379 -49.0242 PRESSAVG: 39508000 -71.3707 -6.74461 -57.1545 -6.74461 4.06165 -29.4713 -57.1545 -29.4713 -11.9808 GPRESSAVG: 39508000 -73.1344 -6.84901 -56.4199 -9.05895 3.38111 -29.7032 -59.2594 -31.0006 -12.9249 TIMING: 39508000 CPU: 7940.72, 0.00968656/step Wall: 7940.72, 0.00968656/step, 28.231 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39508000 1895.2361 10411.0001 6854.0987 89.7411 -80941.0341 285.5746 0.0000 0.0000 24281.5153 -37123.8683 308.5727 -61405.3835 -36942.0679 310.0458 -308.5221 -308.3829 351689.3491 -26.4299 -27.5594 LDB: ============= START OF LOAD BALANCING ============== 7943.88 LDB: ============== END OF LOAD BALANCING =============== 7943.88 LDB: =============== DONE WITH MIGRATION ================ 7943.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7944.28 LDB: Largest compute 2463 load 0.043397 is 13.2% of average load 0.329857 LDB: Average compute 0.012462 is 3.8% of average load 0.329857 LDB: TIME 7944.28 LOAD: AVG 0.329857 MAX 0.354501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7944.28 LOAD: AVG 0.329857 MAX 0.354501 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7944.28 LOAD: AVG 0.329857 MAX 0.349005 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7944.29 LDB: =============== DONE WITH MIGRATION ================ 7944.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 39508500 -85.4408 140.736 0.000486164 140.736 217.484 235.088 0.00048607 235.088 -462.358 GPRESSURE: 39508500 -24.3575 186.011 -4.94412 207.814 284.36 290.042 57.9069 245.724 -559.195 PRESSAVG: 39508500 13.4537 -33.9402 75.0134 -33.9402 3.23674 24.7649 75.0134 24.7649 19.3566 GPRESSAVG: 39508500 12.7175 -34.4585 76.5737 -30.6682 2.84784 23.4806 74.4203 25.5348 19.0487 TIMING: 39508500 CPU: 7945.6, 0.00977529/step Wall: 7945.6, 0.00977529/step, 28.4882 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39508500 1948.1356 10438.3554 6928.3398 92.6261 -81638.5558 671.9841 0.0000 0.0000 24470.0518 -37089.0629 310.9686 -61559.1148 -36914.0858 310.7508 -110.1051 -99.7309 350592.5151 12.0157 11.5380 PRESSURE: 39509000 -134.895 161.365 -118.861 161.365 274.683 115.969 -118.861 115.969 5.75635 GPRESSURE: 39509000 -38.5256 76.1136 -90.7939 198.863 236.779 53.5591 -180.366 -133.269 -30.8901 PRESSAVG: 39509000 -16.0082 -20.5855 35.7583 -20.5855 34.7289 65.3297 35.7583 65.3297 3.02387 GPRESSAVG: 39509000 -15.9516 -21.7526 34.7689 -19.7928 33.9064 66.549 36.3193 62.8731 2.84622 TIMING: 39509000 CPU: 7950.49, 0.00977634/step Wall: 7950.49, 0.00977635/step, 28.4899 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39509000 1889.0930 10447.3381 6888.3344 93.6498 -81409.2925 643.9724 0.0000 0.0000 24452.9762 -36993.9286 310.7516 -61446.9048 -36820.0468 310.8121 48.5149 55.7879 349677.1847 7.2482 6.9337 PRESSURE: 39509500 -310.605 528.107 -286.308 528.107 322.614 -14.0277 -286.308 -14.0277 21.7271 GPRESSURE: 39509500 -347.46 476.37 -184.536 425.294 351.79 11.0709 -270.185 -47.159 55.08 PRESSAVG: 39509500 40.6821 47.7529 93.4324 47.7529 19.5464 67.6819 93.4324 67.6819 17.1055 GPRESSAVG: 39509500 40.5208 48.1462 94.1661 46.5832 19.3077 65.9209 91.971 68.5933 16.3313 TIMING: 39509500 CPU: 7955.37, 0.00975686/step Wall: 7955.37, 0.00975686/step, 28.4317 hours remaining, 3842.250000 MB of memory in use. ENERGY: 39509500 1898.0396 10502.3655 6819.0581 81.1083 -81414.5680 743.9023 0.0000 0.0000 24448.7476 -36921.3467 310.6979 -61370.0943 -36742.7448 311.2696 11.2453 19.8034 349315.0589 25.7780 25.3866 LDB: ============= START OF LOAD BALANCING ============== 7959.5 LDB: ============== END OF LOAD BALANCING =============== 7959.5 LDB: =============== DONE WITH MIGRATION ================ 7959.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7959.9 LDB: Largest compute 2527 load 0.042781 is 13.0% of average load 0.329908 LDB: Average compute 0.012496 is 3.8% of average load 0.329908 LDB: TIME 7959.9 LOAD: AVG 0.329908 MAX 0.354019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3842.25 MB LDB: TIME 7959.9 LOAD: AVG 0.329908 MAX 0.354019 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: TIME 7959.9 LOAD: AVG 0.329908 MAX 0.349498 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3842.25 MB LDB: ============== END OF LOAD BALANCING =============== 7959.91 LDB: =============== DONE WITH MIGRATION ================ 7959.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 39510000 -77.7733 176.099 554.842 176.099 -118.713 13.3088 554.842 13.3088 -347.262 GPRESSURE: 39510000 -188.667 75.4996 330.642 223.933 -29.4458 11.6193 586.58 198.648 -238.665 PRESSAVG: 39510000 44.8287 48.7194 42.4935 48.7194 -7.20536 -2.29626 42.4935 -2.29626 10.7004 GPRESSAVG: 39510000 44.3638 46.7706 40.0312 51.1568 -4.79504 -1.4035 41.946 -0.0567638 11.5549 TIMING: 39510000 CPU: 7960.26, 0.0097733/step Wall: 7960.26, 0.0097733/step, 28.4783 hours remaining, 3848.378906 MB of memory 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 1881.7157 10452.9068 6878.7383 98.3857 -81464.1420 603.3536 0.0000 0.0000 24472.3360 -37076.7060 310.9976 -61549.0420 -36895.6396 310.4152 -181.2493 -152.2591 348696.8206 16.1079 17.0412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39510000 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: 39510500 216.621 -4.79095 -109.956 -4.79095 399.629 -192.717 -109.956 -192.717 353.096 GPRESSURE: 39510500 207.778 16.0382 -302.036 -19.6421 492.371 -304.205 -124.989 -156.225 338.938 PRESSAVG: 39510500 -16.1995 58.7794 53.6895 58.7794 1.35659 -7.26048 53.6895 -7.26048 -0.819405 GPRESSAVG: 39510500 -16.0025 60.1545 53.5988 60.5725 2.39348 -6.40363 54.6054 -6.58929 -2.55902 TIMING: 39510500 CPU: 7965.13, 0.00974101/step Wall: 7965.13, 0.00974101/step, 28.3829 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39510500 1892.3948 10380.3537 6840.1613 80.2845 -81528.0511 840.6984 0.0000 0.0000 24206.5035 -37287.6549 307.6194 -61494.1584 -37118.8542 310.0812 323.1152 346.3623 349432.2296 -5.2208 -5.3893 PRESSURE: 39511000 -149.721 -371.95 19.3888 -371.95 -307.583 153.156 19.3888 153.156 40.2166 GPRESSURE: 39511000 48.2092 -254.068 116.607 -292.754 -350.675 147.406 131.023 165.279 -48.3945 PRESSAVG: 39511000 -53.5121 6.38601 21.2942 6.38601 50.1082 10.2823 21.2942 10.2823 5.82714 GPRESSAVG: 39511000 -53.5858 7.37821 23.6367 7.99583 49.659 10.0126 21.9807 11.5111 6.98101 TIMING: 39511000 CPU: 7970, 0.00974248/step Wall: 7970, 0.00974248/step, 28.3858 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39511000 1925.2850 10463.1401 6909.4643 70.8257 -81359.7672 720.4161 0.0000 0.0000 24194.1758 -37076.4603 307.4627 -61270.6361 -36903.0355 309.7197 -139.0292 -116.9534 349804.0327 0.8078 1.0181 LDB: ============= START OF LOAD BALANCING ============== 7975.1 LDB: ============== END OF LOAD BALANCING =============== 7975.1 LDB: =============== DONE WITH MIGRATION ================ 7975.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7975.49 LDB: Largest compute 77 load 0.043336 is 13.2% of average load 0.329296 LDB: Average compute 0.012467 is 3.8% of average load 0.329296 LDB: TIME 7975.49 LOAD: AVG 0.329296 MAX 0.356442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 7975.5 LOAD: AVG 0.329296 MAX 0.356442 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 7975.5 LOAD: AVG 0.329296 MAX 0.348615 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 7975.5 LDB: =============== DONE WITH MIGRATION ================ 7975.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39511500 -558.417 119.72 152.898 119.72 16.322 -209.308 152.898 -209.308 -670.366 GPRESSURE: 39511500 -522.621 294.148 183.747 149.285 -62.3279 -133.613 122.414 -280.12 -577.857 PRESSAVG: 39511500 -13.8102 31.2239 80.6802 31.2239 -22.8235 30.3964 80.6802 30.3964 -18.852 GPRESSAVG: 39511500 -13.7998 32.5164 77.9171 31.5565 -22.6083 29.1971 81.5142 31.2176 -18.1856 TIMING: 39511500 CPU: 7974.88, 0.00975282/step Wall: 7974.88, 0.00975282/step, 28.4146 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39511500 1926.7503 10318.0047 6853.0536 96.2527 -81005.0944 467.9081 0.0000 0.0000 24477.4977 -36865.6275 311.0632 -61343.1251 -36678.0299 309.6987 -404.1536 -387.6021 350528.1576 -18.4952 -18.1979 PRESSURE: 39512000 21.5035 -76.5395 291.788 -76.5395 -82.4451 -118.18 291.788 -118.18 -295.443 GPRESSURE: 39512000 83.1957 -28.3346 311.443 -6.52024 -148.664 14.7698 251.261 -74.9804 -242.921 PRESSAVG: 39512000 59.1117 -12.3746 43.2947 -12.3746 -35.9475 -17.208 43.2947 -17.208 10.1095 GPRESSAVG: 39512000 59.6833 -11.8131 42.9604 -13.724 -34.8991 -15.4763 43.2065 -20.0917 8.66481 TIMING: 39512000 CPU: 7979.72, 0.00968958/step Wall: 7979.72, 0.00968958/step, 28.229 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39512000 1896.2586 10490.0118 6902.5943 98.7956 -81275.9644 600.8922 0.0000 0.0000 24430.6539 -36856.7582 310.4679 -61287.4120 -36672.0169 310.3341 -118.7948 -102.7967 350772.3004 11.0913 11.1497 PRESSURE: 39512500 195.711 -86.9775 -256.147 -86.9775 378.599 344.644 -256.147 344.644 -550.243 GPRESSURE: 39512500 171.489 26.7297 -220.587 -66.8965 408.155 316.007 -337.697 461.469 -500.248 PRESSAVG: 39512500 23.2739 18.6299 -16.7962 18.6299 13.0083 8.15573 -16.7962 8.15573 14.6706 GPRESSAVG: 39512500 23.0942 18.1163 -15.4138 18.9402 12.6198 7.55851 -18.4284 9.38618 15.8112 TIMING: 39512500 CPU: 7984.64, 0.00983353/step Wall: 7984.64, 0.00983353/step, 28.647 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39512500 1910.9031 10329.3639 6911.5792 105.0153 -81312.1938 571.5087 0.0000 0.0000 24452.7944 -37031.0292 310.7493 -61483.8235 -36848.7094 309.9288 8.0220 26.4653 350858.8841 16.9843 17.1751 LDB: ============= START OF LOAD BALANCING ============== 7990.74 LDB: ============== END OF LOAD BALANCING =============== 7990.74 LDB: =============== DONE WITH MIGRATION ================ 7990.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7991.13 LDB: Largest compute 77 load 0.042345 is 12.8% of average load 0.329954 LDB: Average compute 0.012476 is 3.8% of average load 0.329954 LDB: TIME 7991.13 LOAD: AVG 0.329954 MAX 0.3575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 7991.13 LOAD: AVG 0.329954 MAX 0.3575 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 7991.14 LOAD: AVG 0.329954 MAX 0.349225 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 7991.14 LDB: =============== DONE WITH MIGRATION ================ 7991.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 39513000 418.9 291.648 37.4674 291.648 342.735 -210.697 37.4674 -210.697 -250.32 GPRESSURE: 39513000 463.477 204.259 -0.177866 373.239 331.712 -203.415 156.996 -115.611 -190.395 PRESSAVG: 39513000 40.8983 22.648 -41.9028 22.648 56.8887 18.5371 -41.9028 18.5371 20.6133 GPRESSAVG: 39513000 39.1728 21.235 -40.0744 23.2145 57.4539 17.8694 -41.6739 17.5073 20.1951 TIMING: 39513000 CPU: 7989.54, 0.00979774/step Wall: 7989.54, 0.00979773/step, 28.5413 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39513000 1878.3589 10449.8308 6877.5893 80.3448 -81317.2716 508.1628 0.0000 0.0000 24262.5289 -37260.4561 308.3314 -61522.9850 -37092.0637 309.3627 170.4384 201.5976 349361.4330 39.4668 38.9406 PRESSURE: 39513500 -18.7625 505.195 -177.939 505.195 464.152 411.437 -177.939 411.437 573.093 GPRESSURE: 39513500 -59.8831 481.593 -105.993 474.888 546.214 294.809 -273.562 221.019 581.031 PRESSAVG: 39513500 -0.00947952 4.14123 -38.454 4.14123 -13.446 -2.83306 -38.454 -2.83306 29.095 GPRESSAVG: 39513500 0.851842 4.46257 -38.7493 2.14399 -13.3647 -4.63948 -38.8803 -2.44555 31.3282 TIMING: 39513500 CPU: 7994.43, 0.00977964/step Wall: 7994.43, 0.00977965/step, 28.4873 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39513500 1885.8352 10474.2433 6874.2759 84.0374 -81549.2700 757.8394 0.0000 0.0000 24373.2231 -37099.8157 309.7381 -61473.0388 -36912.4581 310.1816 339.4940 355.7872 350328.1747 5.2132 6.2718 PRESSURE: 39514000 278.663 -61.5473 196.512 -61.5473 -270.11 -52.924 196.512 -52.924 -302.394 GPRESSURE: 39514000 259.345 -52.9363 236.543 -126.31 -233.937 -105.755 18.4108 113.848 -235.333 PRESSAVG: 39514000 -42.1002 20.9066 -19.0185 20.9066 6.38661 -38.0566 -19.0185 -38.0566 1.51493 GPRESSAVG: 39514000 -42.3981 22.2529 -20.1774 23.5151 7.08104 -36.3285 -17.0996 -38.5358 1.60698 TIMING: 39514000 CPU: 7999.26, 0.00966603/step Wall: 7999.26, 0.00966603/step, 28.155 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39514000 1941.6130 10327.6635 6880.0570 92.7358 -81513.1466 652.4348 0.0000 0.0000 24452.5858 -37166.0569 310.7466 -61618.6427 -36977.7578 310.2715 -97.9468 -69.9750 350570.3994 -11.3996 -11.2367 PRESSURE: 39514500 117.284 294.62 358.448 294.62 344.018 -200.393 358.448 -200.393 2.02298 GPRESSURE: 39514500 -3.28802 227.322 373.509 257.858 393.199 -129.308 168.257 -221.384 175.132 PRESSAVG: 39514500 28.0744 -6.51375 60.52 -6.51375 6.85397 -29.1358 60.52 -29.1358 16.1329 GPRESSAVG: 39514500 28.1849 -6.06405 59.6432 -4.87249 6.97766 -29.3422 59.9504 -29.1208 16.5765 TIMING: 39514500 CPU: 8004.09, 0.00965585/step Wall: 8004.09, 0.00965585/step, 28.124 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39514500 1955.8972 10325.0453 6813.9176 96.9692 -81440.0705 563.0822 0.0000 0.0000 24161.0020 -37524.1569 307.0412 -61685.1589 -37346.4396 308.8797 154.4416 188.3478 348673.0305 17.0204 17.2464 LDB: ============= START OF LOAD BALANCING ============== 8006.28 LDB: ============== END OF LOAD BALANCING =============== 8006.28 LDB: =============== DONE WITH MIGRATION ================ 8006.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8006.67 LDB: Largest compute 77 load 0.044926 is 13.6% of average load 0.330558 LDB: Average compute 0.012499 is 3.8% of average load 0.330558 LDB: TIME 8006.67 LOAD: AVG 0.330558 MAX 0.355201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8006.67 LOAD: AVG 0.330558 MAX 0.355201 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8006.68 LOAD: AVG 0.330558 MAX 0.34978 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8006.68 LDB: =============== DONE WITH MIGRATION ================ 8006.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39515000 240.241 -119.953 -311.187 -119.953 264.505 376.18 -311.187 376.18 -36.977 GPRESSURE: 39515000 179.797 -229.629 -331.226 -323.357 279.327 324.5 -69.1095 351.813 18.3302 PRESSAVG: 39515000 -23.1221 -27.5466 5.50912 -27.5466 19.8799 -27.0359 5.50912 -27.0359 -9.75598 GPRESSAVG: 39515000 -24.5016 -29.7563 5.15806 -28.0973 20.5523 -28.3369 7.51277 -27.0019 -8.24413 TIMING: 39515000 CPU: 8008.94, 0.00971131/step Wall: 8008.94, 0.00971131/step, 28.2842 hours remaining, 3848.378906 MB of memory 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 1908.2843 10408.0179 6895.2525 95.9280 -81456.6643 650.0036 0.0000 0.0000 24311.7457 -37187.4324 308.9568 -61499.1781 -37004.3826 308.2003 155.9228 159.1512 349834.2681 -4.3327 -4.0645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39515000 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: 39515500 502.401 237.515 -41.3692 237.515 619.983 3.68319 -41.3692 3.68319 162.043 GPRESSURE: 39515500 650.489 359.405 58.8755 86.4232 532.915 -133.436 72.4894 133.181 188.248 PRESSAVG: 39515500 32.8755 19.3262 32.0963 19.3262 -75.658 -42.7379 32.0963 -42.7379 19.4026 GPRESSAVG: 39515500 34.8539 18.4234 32.0575 18.0724 -76.8067 -45.4335 32.1396 -42.2868 17.6374 TIMING: 39515500 CPU: 8013.83, 0.00977432/step Wall: 8013.83, 0.00977432/step, 28.4663 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39515500 1917.3305 10512.1328 6920.5478 86.7266 -81481.6886 753.8727 0.0000 0.0000 24365.0205 -36926.0578 309.6339 -61291.0783 -36755.8132 310.8195 428.1422 457.2174 349348.4936 -7.7933 -8.1051 PRESSURE: 39516000 622.565 -348.058 -30.5289 -348.058 231.135 206.464 -30.5289 206.464 506.484 GPRESSURE: 39516000 587.459 -343.667 68.5886 -446.877 210.863 76.2134 70.7325 165.86 598.082 PRESSAVG: 39516000 48.8192 13.1069 66.479 13.1069 2.42717 -5.34466 66.479 -5.34466 -11.4767 GPRESSAVG: 39516000 48.8415 14.2739 66.9978 12.787 1.851 -4.27595 69.3195 -5.17709 -11.4273 TIMING: 39516000 CPU: 8018.71, 0.00975094/step Wall: 8018.71, 0.00975094/step, 28.3969 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39516000 1957.2645 10486.8745 6827.4602 84.8322 -81366.8301 630.8378 0.0000 0.0000 24497.6046 -36881.9563 311.3187 -61379.5609 -36697.3847 311.6144 453.3947 465.4679 348940.3639 13.2565 13.0884 LDB: ============= START OF LOAD BALANCING ============== 8021.87 LDB: ============== END OF LOAD BALANCING =============== 8021.87 LDB: =============== DONE WITH MIGRATION ================ 8021.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8022.26 LDB: Largest compute 2463 load 0.044397 is 13.4% of average load 0.330538 LDB: Average compute 0.012516 is 3.8% of average load 0.330538 LDB: TIME 8022.27 LOAD: AVG 0.330538 MAX 0.367086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8022.27 LOAD: AVG 0.330538 MAX 0.367086 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8022.27 LOAD: AVG 0.330538 MAX 0.349735 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8022.27 LDB: =============== DONE WITH MIGRATION ================ 8022.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39516500 -261.845 62.4376 -437.867 62.4376 -740.107 -112.68 -437.867 -112.68 -140.288 GPRESSURE: 39516500 -360.636 211.82 -510.938 -46.8725 -571.92 -261.3 -372.642 -162.48 -123.093 PRESSAVG: 39516500 75.4132 -59.7608 -16.1027 -59.7608 -13.4095 29.8121 -16.1027 29.8121 -14.3682 GPRESSAVG: 39516500 73.8862 -62.5119 -16.0004 -60.628 -12.4847 28.0819 -15.8134 31.0512 -14.2635 TIMING: 39516500 CPU: 8023.59, 0.00977265/step Wall: 8023.59, 0.00977266/step, 28.4588 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39516500 1868.5054 10286.3472 6888.1468 107.6504 -80963.4361 296.6225 0.0000 0.0000 24465.7401 -37050.4238 310.9138 -61516.1639 -36869.9969 310.7153 -380.7466 -351.8833 351412.7593 15.8785 15.7127 PRESSURE: 39517000 -148.005 -51.3275 180.006 -51.3275 -245.325 82.4313 180.006 82.4313 -227.753 GPRESSURE: 39517000 -53.6726 -211.569 25.1447 -13.4972 -152.029 169.318 307.965 159.121 -349.817 PRESSAVG: 39517000 37.5492 -62.561 -20.7565 -62.561 -7.34258 -2.38315 -20.7565 -2.38315 -16.9439 GPRESSAVG: 39517000 38.2307 -61.9538 -21.6831 -63.0392 -8.46337 -2.43357 -20.2631 -3.19457 -16.7628 TIMING: 39517000 CPU: 8028.42, 0.00965713/step Wall: 8028.42, 0.00965713/step, 28.121 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39517000 1944.1650 10536.9591 6852.7747 85.5863 -81087.9053 361.0613 0.0000 0.0000 24495.2554 -36812.1035 311.2889 -61307.3589 -36622.3804 311.4311 -207.0277 -185.1728 350506.8394 4.4209 4.3349 PRESSURE: 39517500 -287.828 156.679 251.299 156.679 -242.732 367.134 251.299 367.134 274.175 GPRESSURE: 39517500 -185.751 39.3291 212.231 275.982 -292.353 222.953 85.2077 472.984 214.773 PRESSAVG: 39517500 52.3603 16.9099 -20.7858 16.9099 -0.458251 48.5515 -20.7858 48.5515 -38.5744 GPRESSAVG: 39517500 51.6453 14.587 -20.0398 16.2002 -2.35657 47.9102 -23.139 48.6728 -37.7721 TIMING: 39517500 CPU: 8033.25, 0.00966498/step Wall: 8033.25, 0.00966498/step, 28.1425 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39517500 1930.2809 10434.1717 6847.1823 86.2781 -81250.2642 431.1868 0.0000 0.0000 24440.3989 -37080.7655 310.5918 -61521.1645 -36892.4539 310.5436 -85.4617 -87.7770 349459.5098 4.4426 3.8388 LDB: ============= START OF LOAD BALANCING ============== 8037.39 LDB: ============== END OF LOAD BALANCING =============== 8037.39 LDB: =============== DONE WITH MIGRATION ================ 8037.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8037.78 LDB: Largest compute 2504 load 0.045143 is 13.7% of average load 0.329882 LDB: Average compute 0.012438 is 3.8% of average load 0.329882 LDB: TIME 8037.79 LOAD: AVG 0.329882 MAX 0.357579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8037.79 LOAD: AVG 0.329882 MAX 0.357579 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8037.79 LOAD: AVG 0.329882 MAX 0.349263 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8037.79 LDB: =============== DONE WITH MIGRATION ================ 8037.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 39518000 -30.9594 98.2918 10.6698 98.2918 -86.0708 40.5779 10.6698 40.5779 -13.7682 GPRESSURE: 39518000 -73.7295 -102.204 -111.4 34.0081 -35.229 22.1595 50.8997 34.7534 -47.0639 PRESSAVG: 39518000 45.0737 10.222 30.4548 10.222 -28.8244 -17.6511 30.4548 -17.6511 13.8241 GPRESSAVG: 39518000 47.6483 10.1138 31.3555 10.4183 -29.1691 -16.8797 29.8263 -18.4303 14.5303 TIMING: 39518000 CPU: 8038.15, 0.00978807/step Wall: 8038.15, 0.00978807/step, 28.4996 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39518000 1939.2657 10409.2035 6885.2167 96.8728 -81575.9968 675.3410 0.0000 0.0000 24405.8382 -37164.2591 310.1526 -61570.0972 -36992.5192 310.6650 -43.5995 -52.0075 349109.6122 10.0245 11.0032 PRESSURE: 39518500 -176.927 39.667 173.841 39.667 -472.201 278.077 173.841 278.077 -307.326 GPRESSURE: 39518500 -143.096 135.195 262.299 184.079 -543.098 258.514 93.7455 272.551 -176.718 PRESSAVG: 39518500 -20.5886 52.5941 12.6223 52.5941 -19.5912 21.1748 12.6223 21.1748 12.0874 GPRESSAVG: 39518500 -21.6473 53.3248 12.1514 51.7181 -18.3452 19.7062 12.4785 22.722 10.9329 TIMING: 39518500 CPU: 8043, 0.00970788/step Wall: 8043, 0.00970788/step, 28.2648 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39518500 1938.9378 10569.9548 6849.0271 88.4795 -81121.0986 440.3237 0.0000 0.0000 24401.2603 -36833.1155 310.0944 -61234.3757 -36653.9081 310.6608 -318.8181 -287.6376 350540.7117 -9.3641 -9.6865 PRESSURE: 39519000 -492.273 346.373 210.663 346.373 -217.229 24.0076 210.663 24.0076 -76.9221 GPRESSURE: 39519000 -552.51 389.474 -3.14072 225.044 -62.0491 31.6885 -22.2037 170.054 -103.49 PRESSAVG: 39519000 45.444 21.1695 5.41162 21.1695 -51.1384 -43.1823 5.41162 -43.1823 14.6472 GPRESSAVG: 39519000 47.5792 20.5762 5.99057 20.6943 -51.144 -43.3161 5.66955 -41.6941 16.1351 TIMING: 39519000 CPU: 8047.85, 0.00970885/step Wall: 8047.85, 0.00970885/step, 28.2662 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39519000 1864.1262 10460.1882 6913.7120 86.7401 -81645.7158 641.7690 0.0000 0.0000 24631.9620 -37047.2183 313.0262 -61679.1803 -36860.4146 311.4116 -262.1416 -239.3495 350956.7243 2.9843 4.1901 LDB: ============= START OF LOAD BALANCING ============== 8052.95 LDB: ============== END OF LOAD BALANCING =============== 8052.95 LDB: =============== DONE WITH MIGRATION ================ 8052.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8053.34 LDB: Largest compute 78 load 0.042838 is 12.9% of average load 0.331635 LDB: Average compute 0.012489 is 3.8% of average load 0.331635 LDB: TIME 8053.34 LOAD: AVG 0.331635 MAX 0.35376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8053.34 LOAD: AVG 0.331635 MAX 0.35376 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8053.35 LOAD: AVG 0.331635 MAX 0.351264 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8053.35 LDB: =============== DONE WITH MIGRATION ================ 8053.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 39519500 131.835 -53.6011 248.724 -53.6011 -101.316 301.656 248.724 301.656 351.205 GPRESSURE: 39519500 275.785 -209.138 285.39 -138.348 -72.6702 342.03 203.95 463.696 324.004 PRESSAVG: 39519500 41.5339 -0.821208 -29.6618 -0.821208 -1.30352 -47.3972 -29.6618 -47.3972 0.567807 GPRESSAVG: 39519500 40.4474 -0.836497 -29.4995 -0.227373 -1.65224 -47.2757 -28.2813 -47.2362 0.327125 TIMING: 39519500 CPU: 8052.72, 0.00973452/step Wall: 8052.72, 0.00973452/step, 28.3396 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39519500 1934.2859 10362.1143 6878.7356 91.5354 -81814.5695 833.5279 0.0000 0.0000 24598.4861 -37115.8842 312.6008 -61714.3703 -36938.6206 311.5527 127.2412 175.7064 348459.0436 13.5994 13.0408 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 62.2929 -84.8718 158.233 -84.8718 -136.912 248.309 158.233 248.309 -236.494 GPRESSURE: 39520000 48.9594 -249.847 1.76083 -242.604 -176.404 337.853 216.847 367.81 -184.248 PRESSAVG: 39520000 34.4211 26.9899 -7.56469 26.9899 43.1469 -34.3976 -7.56469 -34.3976 11.4571 GPRESSAVG: 39520000 33.6706 29.1216 -7.9732 26.1678 44.2229 -34.3177 -5.80452 -35.2213 9.9212 TIMING: 39520000 CPU: 8057.57, 0.00969593/step Wall: 8057.57, 0.00969593/step, 28.2259 hours remaining, 3848.378906 MB of memory 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 1934.2051 10339.2870 6824.6641 95.6202 -81897.4562 741.8878 0.0000 0.0000 24350.8192 -37610.9727 309.4534 -61961.7920 -37427.1637 309.5699 -103.7043 -103.8974 349144.8358 29.6750 29.2716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39520000 PRESSURE: 39520500 12.7861 -49.3008 -111.246 -49.3008 -235.105 -233.647 -111.246 -233.647 -280.042 GPRESSURE: 39520500 -62.7486 -152.998 -10.0528 -204.544 -166.962 -282.243 -192.083 -226.479 -220.203 PRESSAVG: 39520500 3.10541 8.22669 -25.2314 8.22669 57.7669 -72.8468 -25.2314 -72.8468 3.96705 GPRESSAVG: 39520500 3.07374 8.38289 -26.958 8.12534 58.0504 -71.8482 -25.8157 -73.469 4.2512 TIMING: 39520500 CPU: 8062.47, 0.00979062/step Wall: 8062.47, 0.00979063/step, 28.5002 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39520500 1935.3237 10415.4291 6851.5752 79.5847 -81659.2123 614.0553 0.0000 0.0000 24245.0008 -37518.2435 308.1086 -61763.2443 -37342.6320 308.2932 -167.4537 -149.9712 350082.2129 21.6131 21.7918 LDB: ============= START OF LOAD BALANCING ============== 8068.61 LDB: ============== END OF LOAD BALANCING =============== 8068.61 LDB: =============== DONE WITH MIGRATION ================ 8068.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8069.01 LDB: Largest compute 2527 load 0.042905 is 13.0% of average load 0.330551 LDB: Average compute 0.012495 is 3.8% of average load 0.330551 LDB: TIME 8069.01 LOAD: AVG 0.330551 MAX 0.363206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8069.01 LOAD: AVG 0.330551 MAX 0.363206 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8069.02 LOAD: AVG 0.330551 MAX 0.350188 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8069.02 LDB: =============== DONE WITH MIGRATION ================ 8069.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39521000 416.496 -269.899 -19.4402 -269.899 -151.645 346.364 -19.4402 346.364 502.414 GPRESSURE: 39521000 388.125 -57.8915 -73.273 -210.992 -32.97 331.466 181.285 357.365 422.639 PRESSAVG: 39521000 -0.192237 -9.90067 -53.6015 -9.90067 -29.0758 -12.09 -53.6015 -12.09 2.28177 GPRESSAVG: 39521000 -0.86488 -10.203 -53.7474 -8.39355 -27.1937 -14.6308 -54.0226 -9.73908 2.46344 TIMING: 39521000 CPU: 8067.42, 0.00991808/step Wall: 8067.42, 0.00991808/step, 28.8699 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39521000 1814.9332 10463.2866 6821.8105 88.2478 -81366.1200 600.9175 0.0000 0.0000 24219.3608 -37357.5636 307.7828 -61576.9244 -37188.0223 308.5460 255.7549 259.2648 348935.5232 -8.9954 -8.5317 PRESSURE: 39521500 -338.175 226.592 32.7185 226.592 161.124 -173.834 32.7185 -173.834 -119.859 GPRESSURE: 39521500 -404.738 254.582 -59.6132 221.272 203.847 -273.365 -56.6274 -184.74 -27.8851 PRESSAVG: 39521500 32.0087 -17.263 -3.94279 -17.263 -28.3526 9.39376 -3.94279 9.39376 -35.5462 GPRESSAVG: 39521500 32.6167 -15.691 -3.41692 -18.0241 -27.5697 8.64657 -3.67918 8.61938 -34.7103 TIMING: 39521500 CPU: 8072.3, 0.00975241/step Wall: 8072.3, 0.00975241/step, 28.3863 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39521500 1905.5472 10568.1550 6906.2298 88.7036 -81591.5602 725.6212 0.0000 0.0000 24282.3195 -37114.9839 308.5829 -61397.3034 -36946.6133 309.4770 -98.9703 -76.2589 350550.9918 -10.6301 -9.8878 PRESSURE: 39522000 -526.186 13.6726 -43.217 13.6726 -162.581 242.368 -43.217 242.368 -313.089 GPRESSURE: 39522000 -519.194 -216.164 -44.4093 -12.5101 -208.576 228.212 -95.341 193.518 -260.841 PRESSAVG: 39522000 -66.5696 34.5018 -36.8243 34.5018 33.0965 14.3264 -36.8243 14.3264 12.6308 GPRESSAVG: 39522000 -67.0631 35.4533 -36.0046 35.9583 32.4894 14.941 -36.6581 13.902 12.4799 TIMING: 39522000 CPU: 8077.18, 0.00976043/step Wall: 8077.18, 0.00976043/step, 28.4083 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39522000 1959.1247 10410.5027 6893.2678 91.4342 -81366.6018 526.8443 0.0000 0.0000 24347.7099 -37137.7182 309.4139 -61485.4281 -36961.4352 310.5470 -333.9519 -329.5370 350814.4364 -6.9474 -7.3646 PRESSURE: 39522500 -647.689 292.111 -217.284 292.111 294.391 -158.094 -217.284 -158.094 112.838 GPRESSURE: 39522500 -509.497 297.755 -220.978 324.906 316.164 -174.846 -78.7649 -92.3917 66.8445 PRESSAVG: 39522500 13.8887 11.0139 13.3748 11.0139 5.71812 8.53478 13.3748 8.53478 21.4398 GPRESSAVG: 39522500 13.3639 12.2612 14.2802 9.12531 7.66869 8.43703 13.8397 7.91217 20.2722 TIMING: 39522500 CPU: 8082.07, 0.00977676/step Wall: 8082.07, 0.00977676/step, 28.4544 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39522500 1932.4130 10546.2683 6862.2976 97.2634 -81175.5644 426.5584 0.0000 0.0000 24553.8684 -36756.8952 312.0338 -61310.7636 -36575.8763 310.9464 -80.1531 -42.1628 348501.9647 13.6822 13.7683 LDB: ============= START OF LOAD BALANCING ============== 8084.26 LDB: ============== END OF LOAD BALANCING =============== 8084.26 LDB: =============== DONE WITH MIGRATION ================ 8084.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8084.65 LDB: Largest compute 78 load 0.046528 is 14.1% of average load 0.330072 LDB: Average compute 0.012507 is 3.8% of average load 0.330072 LDB: TIME 8084.65 LOAD: AVG 0.330072 MAX 0.352676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8084.66 LOAD: AVG 0.330072 MAX 0.352676 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8084.66 LOAD: AVG 0.330072 MAX 0.349577 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8084.66 LDB: =============== DONE WITH MIGRATION ================ 8084.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 39523000 -80.2148 -8.82318 15.8103 -8.82318 76.6524 509.558 15.8103 509.558 142.032 GPRESSURE: 39523000 -24.7997 -58.406 -91.7048 -187.36 7.28697 381.466 50.939 471.687 188.653 PRESSAVG: 39523000 -33.7141 65.8704 -4.72688 65.8704 22.7523 36.6495 -4.72688 36.6495 1.13081 GPRESSAVG: 39523000 -31.7772 63.8532 -5.40955 67.0356 21.6816 36.755 -6.00033 36.3607 1.55709 TIMING: 39523000 CPU: 8086.98, 0.00981493/step Wall: 8086.98, 0.00981493/step, 28.5642 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39523000 1932.4398 10378.8452 6881.2002 84.2310 -81295.5027 608.2909 0.0000 0.0000 24362.1631 -37048.3326 309.5975 -61410.4958 -36876.6906 312.3433 46.1564 57.0468 350738.1592 -3.2770 -2.8462 PRESSURE: 39523500 399.392 194.691 239.964 194.691 517.206 54.8859 239.964 54.8859 126.218 GPRESSURE: 39523500 490.142 203.601 129.164 163.609 443.163 245.709 80.0724 -135.318 140.545 PRESSAVG: 39523500 31.1157 4.08005 -11.8395 4.08005 4.02117 68.4578 -11.8395 68.4578 -17.7037 GPRESSAVG: 39523500 31.3311 4.60142 -11.2694 4.26332 4.55682 67.6667 -14.0588 68.7135 -16.0669 TIMING: 39523500 CPU: 8091.88, 0.00980319/step Wall: 8091.88, 0.00980319/step, 28.5287 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39523500 1851.5053 10490.2448 6875.2553 89.0631 -81647.4650 818.1933 0.0000 0.0000 24408.8548 -37114.3484 310.1909 -61523.2032 -36942.1462 310.5940 347.6052 357.9499 349308.2316 5.8111 6.6070 PRESSURE: 39524000 50.6201 435.391 187.771 435.391 -137.24 198.981 187.771 198.981 -85.9049 GPRESSURE: 39524000 37.2257 394.336 127.679 353.259 -2.92406 114.32 196.007 259.644 -123.302 PRESSAVG: 39524000 37.121 12.9893 21.7224 12.9893 61.1459 -25.0591 21.7224 -25.0591 -3.19805 GPRESSAVG: 39524000 39.5405 12.9501 22.9341 11.6886 60.262 -23.6299 21.0106 -26.1745 -2.8077 TIMING: 39524000 CPU: 8096.81, 0.00985407/step Wall: 8096.81, 0.00985407/step, 28.6754 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39524000 1933.3558 10484.6351 6787.5742 92.7838 -81410.5222 598.1590 0.0000 0.0000 24274.5572 -37239.4570 308.4842 -61514.0142 -37057.6638 309.8756 -57.5081 -29.6668 350313.9610 31.6896 32.3316 LDB: ============= START OF LOAD BALANCING ============== 8099.98 LDB: ============== END OF LOAD BALANCING =============== 8099.98 LDB: =============== DONE WITH MIGRATION ================ 8099.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8100.37 LDB: Largest compute 2463 load 0.041525 is 12.6% of average load 0.330106 LDB: Average compute 0.012460 is 3.8% of average load 0.330106 LDB: TIME 8100.37 LOAD: AVG 0.330106 MAX 0.353543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8100.37 LOAD: AVG 0.330106 MAX 0.353543 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8100.37 LOAD: AVG 0.330106 MAX 0.349028 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8100.37 LDB: =============== DONE WITH MIGRATION ================ 8100.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 39524500 -177.928 -47.0071 23.7245 -47.0071 143.385 -283.669 23.7245 -283.669 129.983 GPRESSURE: 39524500 -171.178 -211.844 -17.0738 40.8071 171.298 -320.401 -171.833 -260.792 63.1214 PRESSAVG: 39524500 15.1508 8.93406 6.68909 8.93406 6.13206 33.7736 6.68909 33.7736 0.688381 GPRESSAVG: 39524500 13.6935 10.1339 6.27161 10.3186 6.41953 31.9534 5.79998 33.804 1.88596 TIMING: 39524500 CPU: 8101.69, 0.00976344/step Wall: 8101.69, 0.00976344/step, 28.4103 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39524500 1948.0660 10507.7691 6856.2544 98.3347 -81520.6294 851.5856 0.0000 0.0000 24456.2229 -36802.3967 310.7929 -61258.6196 -36631.1053 310.6689 31.8130 21.0804 350401.4535 7.3237 7.3330 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 -133.46 183.796 315.364 183.796 390.066 427.047 315.364 427.047 -101.466 GPRESSURE: 39525000 -53.3995 272.705 211.91 110.972 536.14 406.691 282.469 386.67 -216.673 PRESSAVG: 39525000 45.5471 47.8761 -12.2968 47.8761 -44.5892 -37.8868 -12.2968 -37.8868 6.45367 GPRESSAVG: 39525000 45.0611 49.9086 -11.3049 47.7578 -44.1376 -38.8511 -11.8254 -37.7968 8.08159 TIMING: 39525000 CPU: 8106.59, 0.00980125/step Wall: 8106.59, 0.00980124/step, 28.5189 hours remaining, 3848.378906 MB of memory 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 1911.7658 10475.2129 6847.2746 81.9650 -81090.3591 501.5929 0.0000 0.0000 24636.8476 -36635.7002 313.0883 -61272.5478 -36445.0351 311.4187 51.7134 88.6893 349807.8409 2.4705 3.0017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39525000 PRESSURE: 39525500 -365.79 -73.4127 192.326 -73.4127 -367.425 -59.4671 192.326 -59.4671 -18.8111 GPRESSURE: 39525500 -209.013 -121.676 237.339 -281.416 -447.908 -63.2545 182.417 -24.7672 33.9842 PRESSAVG: 39525500 -21.4232 -44.8707 48.6181 -44.8707 18.8571 22.025 48.6181 22.025 -10.578 GPRESSAVG: 39525500 -21.6192 -48.6808 49.7891 -44.2418 19.8222 23.1907 48.0014 23.6889 -9.53783 TIMING: 39525500 CPU: 8111.48, 0.00979308/step Wall: 8111.48, 0.00979308/step, 28.4938 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39525500 1886.3770 10444.5090 6851.1708 93.7884 -81269.9088 498.4727 0.0000 0.0000 24315.4806 -37180.1102 309.0043 -61495.5908 -36999.4418 310.5456 -250.6751 -207.6455 349885.2994 -4.3814 -3.7783 LDB: ============= START OF LOAD BALANCING ============== 8115.63 LDB: ============== END OF LOAD BALANCING =============== 8115.63 LDB: =============== DONE WITH MIGRATION ================ 8115.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8116.02 LDB: Largest compute 78 load 0.043326 is 13.1% of average load 0.329683 LDB: Average compute 0.012452 is 3.8% of average load 0.329683 LDB: TIME 8116.02 LOAD: AVG 0.329683 MAX 0.355827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8116.02 LOAD: AVG 0.329683 MAX 0.355827 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8116.03 LOAD: AVG 0.329683 MAX 0.348908 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8116.03 LDB: =============== DONE WITH MIGRATION ================ 8116.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39526000 -40.7265 -334.241 -192.014 -334.241 148.671 -175.756 -192.014 -175.756 108.937 GPRESSURE: 39526000 -73.9904 -152.943 -71.5025 -227.97 210.305 -126.93 -100.459 -333.416 208.711 PRESSAVG: 39526000 -62.7842 -45.6572 30.5409 -45.6572 -4.8443 -1.94881 30.5409 -1.94881 14.9997 GPRESSAVG: 39526000 -64.1445 -43.8724 30.3176 -43.4097 -4.76426 -3.39179 30.9046 -1.68632 12.6263 TIMING: 39526000 CPU: 8116.39, 0.00980164/step Wall: 8116.39, 0.00980164/step, 28.5173 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39526000 1955.9843 10270.6613 6892.7737 91.8242 -81549.0098 641.7820 0.0000 0.0000 24207.8293 -37488.1550 307.6362 -61695.9843 -37315.2842 307.5832 72.2939 115.0086 350200.0416 -17.5430 -18.7608 PRESSURE: 39526500 72.9049 -162.53 65.8266 -162.53 -90.6336 249.077 65.8266 249.077 -16.6112 GPRESSURE: 39526500 68.0252 -186.675 157.78 -81.6383 -33.7992 358.281 47.3595 233.194 -61.475 PRESSAVG: 39526500 -25.0315 23.5913 51.0468 23.5913 46.1247 -71.3633 51.0468 -71.3633 25.0199 GPRESSAVG: 39526500 -23.8248 21.7354 52.8812 24.4564 45.6707 -71.5366 49.4584 -71.8163 23.2353 TIMING: 39526500 CPU: 8121.25, 0.00973237/step Wall: 8121.25, 0.00973237/step, 28.3144 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39526500 1851.8320 10501.1353 6821.2983 92.8034 -81413.1266 669.8042 0.0000 0.0000 24555.8162 -36920.4372 312.0585 -61476.2534 -36740.7210 309.9016 -11.4466 -9.0830 349831.8751 15.3710 15.0271 PRESSURE: 39527000 496.503 -170.045 86.7983 -170.045 -101.034 -105.749 86.7983 -105.749 145.432 GPRESSURE: 39527000 456.196 114.183 132.93 16.6264 3.84485 -272.306 71.9129 -94.6623 92.9473 PRESSAVG: 39527000 -30.3789 -26.9375 53.3477 -26.9375 37.4399 -42.0331 53.3477 -42.0331 3.64326 GPRESSAVG: 39527000 -30.6414 -25.5201 52.2898 -28.872 39.2272 -42.2744 55.1558 -41.3789 2.9677 TIMING: 39527000 CPU: 8126.17, 0.00983207/step Wall: 8126.17, 0.00983207/step, 28.6031 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39527000 1918.4275 10455.8488 6847.3992 105.1814 -81509.7509 655.1994 0.0000 0.0000 24364.9708 -37162.7238 309.6332 -61527.6947 -36989.1766 310.6284 180.3001 184.3294 350601.3548 3.5681 3.8512 LDB: ============= START OF LOAD BALANCING ============== 8131.3 LDB: ============== END OF LOAD BALANCING =============== 8131.3 LDB: =============== DONE WITH MIGRATION ================ 8131.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8131.69 LDB: Largest compute 78 load 0.042203 is 12.7% of average load 0.331901 LDB: Average compute 0.012464 is 3.8% of average load 0.331901 LDB: TIME 8131.69 LOAD: AVG 0.331901 MAX 0.363027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8131.7 LOAD: AVG 0.331901 MAX 0.363027 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8131.7 LOAD: AVG 0.331901 MAX 0.351386 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8131.7 LDB: =============== DONE WITH MIGRATION ================ 8131.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39527500 268.594 99.8071 239.878 99.8071 -8.64923 -281.109 239.878 -281.109 -208.609 GPRESSURE: 39527500 283.23 -116.763 234.619 6.54614 104.596 -64.5934 168.469 -239.494 -250.402 PRESSAVG: 39527500 18.5132 -4.72072 1.07652 -4.72072 9.17278 -33.3643 1.07652 -33.3643 46.0248 GPRESSAVG: 39527500 18.991 -6.15697 0.594698 -2.52554 7.59241 -32.8736 3.29092 -33.6345 46.2865 TIMING: 39527500 CPU: 8131.07, 0.00981108/step Wall: 8131.07, 0.00981108/step, 28.5407 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39527500 1895.0284 10571.0275 6858.3760 93.5808 -81393.1708 558.3095 0.0000 0.0000 24235.9262 -37180.9223 307.9933 -61416.8485 -37012.6750 308.9711 17.1118 45.8081 350293.0779 24.5703 24.2899 PRESSURE: 39528000 45.6845 -175.207 155.783 -175.207 257.908 -140.075 155.783 -140.075 -251.437 GPRESSURE: 39528000 33.0274 -238.187 53.0237 -24.4551 348.7 -48.5464 107.71 -3.3884 -320.082 PRESSAVG: 39528000 -44.9394 -64.1687 -19.2262 -64.1687 3.81274 -40.5114 -19.2262 -40.5114 -2.23135 GPRESSAVG: 39528000 -46.36 -62.1198 -19.6548 -64.6681 5.68832 -39.7565 -18.7517 -40.0825 -4.32464 TIMING: 39528000 CPU: 8135.96, 0.00977198/step Wall: 8135.96, 0.00977198/step, 28.4256 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39528000 1913.3018 10400.1989 6912.9209 84.5726 -81570.4481 642.4971 0.0000 0.0000 24600.9145 -37016.0423 312.6316 -61616.9568 -36836.4306 309.5856 17.3852 20.5485 349941.3194 -14.4527 -14.9988 PRESSURE: 39528500 342.876 18.4017 188.787 18.4017 493.593 161.012 188.787 161.012 293.413 GPRESSURE: 39528500 311.26 6.45341 125.557 104.811 447.832 151.068 70.8627 32.4594 368.472 PRESSAVG: 39528500 -7.54359 -48.8167 -21.7496 -48.8167 12.0304 11.4782 -21.7496 11.4782 19.2505 GPRESSAVG: 39528500 -7.9694 -50.6583 -22.4574 -48.5954 12.2169 12.043 -22.8474 10.3783 20.7468 TIMING: 39528500 CPU: 8140.83, 0.00974304/step Wall: 8140.83, 0.00974304/step, 28.3401 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39528500 1894.7591 10388.2408 6891.1266 89.9968 -81981.5445 989.8266 0.0000 0.0000 24834.2419 -36893.3528 315.5968 -61727.5947 -36712.2435 310.2664 376.6273 375.8549 349287.5839 7.9124 8.3314 LDB: ============= START OF LOAD BALANCING ============== 8146.96 LDB: ============== END OF LOAD BALANCING =============== 8146.96 LDB: =============== DONE WITH MIGRATION ================ 8146.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8147.35 LDB: Largest compute 2463 load 0.044328 is 13.4% of average load 0.329984 LDB: Average compute 0.012457 is 3.8% of average load 0.329984 LDB: TIME 8147.35 LOAD: AVG 0.329984 MAX 0.368183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8147.36 LOAD: AVG 0.329984 MAX 0.368183 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8147.36 LOAD: AVG 0.329984 MAX 0.349393 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8147.36 LDB: =============== DONE WITH MIGRATION ================ 8147.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39529000 -995.678 -132.433 -71.3331 -132.433 -300.204 16.5932 -71.3331 16.5932 -272.876 GPRESSURE: 39529000 -840.872 2.1423 51.2106 -143.378 -276.483 -8.2611 -167.395 202.58 -426.731 PRESSAVG: 39529000 -48.7421 -21.0237 1.00282 -21.0237 66.7096 16.1331 1.00282 16.1331 2.31066 GPRESSAVG: 39529000 -47.6043 -18.5977 0.613643 -22.47 66.7976 15.2017 -0.831342 15.8548 1.10993 TIMING: 39529000 CPU: 8145.77, 0.00987732/step Wall: 8145.77, 0.00987732/step, 28.7293 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39529000 1955.4929 10443.6650 6903.8774 82.4319 -81345.8291 393.2870 0.0000 0.0000 24461.9926 -37105.0822 310.8662 -61567.0749 -36914.6033 310.6705 -522.9193 -514.6952 350194.7856 6.7594 6.7677 PRESSURE: 39529500 14.9691 152.68 -120.609 152.68 -12.8211 5.94562 -120.609 5.94562 337.334 GPRESSURE: 39529500 -85.4262 190.327 -75.4332 66.8253 86.0986 143.244 -36.0302 -123.389 398.424 PRESSAVG: 39529500 -4.05686 -39.6692 25.1173 -39.6692 -38.5642 -2.15135 25.1173 -2.15135 9.27558 GPRESSAVG: 39529500 -3.55963 -39.8079 24.9684 -38.5657 -35.9083 -1.53385 26.9461 -3.04183 7.80429 TIMING: 39529500 CPU: 8150.65, 0.00975508/step Wall: 8150.65, 0.00975508/step, 28.3724 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39529500 1887.6664 10415.2897 6846.7950 90.8638 -81732.0626 807.3397 0.0000 0.0000 24298.0653 -37386.0427 308.7830 -61684.1079 -37196.6499 308.8278 113.1608 133.0323 350200.7206 -11.1152 -10.5545 PRESSURE: 39530000 -9.22684 -222.617 -8.16425 -222.617 12.3359 -200.239 -8.16425 -200.239 124.63 GPRESSURE: 39530000 44.5787 -343.046 81.1426 -17.8697 44.1113 -138.968 -48.912 -27.1432 88.9267 PRESSAVG: 39530000 -14.0668 -11.7459 -33.3107 -11.7459 8.75117 -35.3076 -33.3107 -35.3076 2.42077 GPRESSAVG: 39530000 -13.6993 -11.1277 -33.9544 -11.1469 7.15664 -34.1632 -34.027 -32.6587 1.35975 TIMING: 39530000 CPU: 8155.56, 0.00982961/step Wall: 8155.56, 0.00982961/step, 28.5878 hours remaining, 3848.378906 MB of memory 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 1864.3841 10430.9476 6839.8805 87.7370 -81786.6117 844.4966 0.0000 0.0000 24043.5054 -37675.6605 305.5480 -61719.1660 -37507.6851 308.2688 42.5797 59.2056 349619.4524 -0.9650 -1.7276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39530000 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: 39530500 17.2946 461.677 347.936 461.677 198.367 -238.832 347.936 -238.832 -29.3302 GPRESSURE: 39530500 24.1139 232.091 429.666 395.821 307.335 -146.956 172.014 -207.88 -65.3783 PRESSAVG: 39530500 0.453206 -23.8984 16.3854 -23.8984 38.118 -11.4447 16.3854 -11.4447 38.2498 GPRESSAVG: 39530500 0.742399 -24.3517 16.4659 -24.1028 36.5996 -12.252 17.1718 -11.1929 37.4831 TIMING: 39530500 CPU: 8160.48, 0.00982794/step Wall: 8160.48, 0.00982794/step, 28.5816 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39530500 1904.4352 10377.3807 6839.8803 90.4554 -82018.6965 899.4879 0.0000 0.0000 24498.2037 -37408.8534 311.3264 -61907.0571 -37235.6908 308.2971 62.1105 88.6902 350181.8043 25.6070 24.9417 LDB: ============= START OF LOAD BALANCING ============== 8162.67 LDB: ============== END OF LOAD BALANCING =============== 8162.67 LDB: =============== DONE WITH MIGRATION ================ 8162.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8163.06 LDB: Largest compute 100 load 0.043441 is 13.2% of average load 0.329082 LDB: Average compute 0.012428 is 3.8% of average load 0.329082 LDB: TIME 8163.06 LOAD: AVG 0.329082 MAX 0.356861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8163.07 LOAD: AVG 0.329082 MAX 0.356861 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8163.07 LOAD: AVG 0.329082 MAX 0.348317 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8163.07 LDB: =============== DONE WITH MIGRATION ================ 8163.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 39531000 3.71778 -113.649 331.8 -113.649 -68.8793 113.212 331.8 113.212 -35.1659 GPRESSURE: 39531000 19.6954 -275.181 405.698 41.8604 -101.988 137.136 244.648 79.0617 54.4271 PRESSAVG: 39531000 -6.00724 -0.998828 45.4723 -0.998828 -9.46982 -28.0766 45.4723 -28.0766 -29.5379 GPRESSAVG: 39531000 -9.27458 -3.23547 44.686 -0.307921 -8.40704 -28.178 43.9573 -29.7842 -29.9004 TIMING: 39531000 CPU: 8165.38, 0.00981034/step Wall: 8165.38, 0.00981034/step, 28.529 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39531000 1883.3416 10468.0954 6853.4817 95.6742 -81494.0415 680.0847 0.0000 0.0000 24204.6077 -37308.7563 307.5953 -61513.3639 -37130.5065 308.8456 -33.4425 -9.2886 350688.8939 -15.0050 -15.8607 PRESSURE: 39531500 -290.476 3.7308 -185.945 3.7308 -275.21 -150.603 -185.945 -150.603 311.703 GPRESSURE: 39531500 -267.236 -200.242 80.5175 43.1366 -202.69 -119.042 -231.7 -43.0617 223.248 PRESSAVG: 39531500 -11.4686 -55.3198 67.2364 -55.3198 35.0728 -26.8517 67.2364 -26.8517 -19.6487 GPRESSAVG: 39531500 -9.97428 -54.6941 67.5678 -56.214 32.4487 -28.0735 65.4451 -27.3293 -18.517 TIMING: 39531500 CPU: 8170.23, 0.00969153/step Wall: 8170.23, 0.00969153/step, 28.1822 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39531500 1937.7328 10330.1355 6852.7888 76.3031 -81742.2187 846.3406 0.0000 0.0000 24414.6343 -37284.2836 310.2644 -61698.9179 -37105.6388 309.9043 -84.6611 -82.2260 350753.3075 1.3185 1.3191 PRESSURE: 39532000 124.409 64.0812 -12.8308 64.0812 -119.361 -71.4994 -12.8308 -71.4994 -60.6999 GPRESSURE: 39532000 114.205 66.8315 33.3732 33.9044 -178.911 -329.829 57.7627 -95.6273 97.4902 PRESSAVG: 39532000 -60.657 -25.2959 79.6657 -25.2959 -0.428546 -28.2508 79.6657 -28.2508 3.90119 GPRESSAVG: 39532000 -57.9518 -23.6386 79.2175 -23.5941 -0.428814 -28.7973 80.9867 -28.3956 3.49141 TIMING: 39532000 CPU: 8175.1, 0.00974817/step Wall: 8175.1, 0.00974817/step, 28.3455 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39532000 1935.3981 10493.9993 6863.5978 89.0355 -81330.4044 619.7701 0.0000 0.0000 24398.8440 -36929.7596 310.0637 -61328.6036 -36745.4374 310.3719 -18.5508 10.9283 350649.3919 -19.0614 -18.2964 LDB: ============= START OF LOAD BALANCING ============== 8178.27 LDB: ============== END OF LOAD BALANCING =============== 8178.27 LDB: =============== DONE WITH MIGRATION ================ 8178.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8178.66 LDB: Largest compute 2528 load 0.043393 is 13.2% of average load 0.329938 LDB: Average compute 0.012389 is 3.8% of average load 0.329938 LDB: TIME 8178.67 LOAD: AVG 0.329938 MAX 0.357622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8178.67 LOAD: AVG 0.329938 MAX 0.357622 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8178.67 LOAD: AVG 0.329938 MAX 0.349225 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8178.67 LDB: =============== DONE WITH MIGRATION ================ 8178.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39532500 -134.826 459.201 241.317 459.201 -16.4733 76.9838 241.317 76.9838 -682.945 GPRESSURE: 39532500 -35.9552 304.749 206.608 502.585 22.844 -33.9829 169.787 329.253 -801.915 PRESSAVG: 39532500 3.95167 48.6837 42.5193 48.6837 3.34914 -46.1593 42.5193 -46.1593 8.96317 GPRESSAVG: 39532500 7.24579 47.1318 40.1835 47.2302 3.66555 -47.4562 44.5386 -46.7703 8.79552 TIMING: 39532500 CPU: 8179.97, 0.00974446/step Wall: 8179.97, 0.00974446/step, 28.3334 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39532500 1968.7996 10582.7323 6808.6378 92.2822 -81386.8220 475.9161 0.0000 0.0000 24352.2397 -37106.2142 309.4714 -61458.4540 -36935.4569 310.4064 -278.0814 -271.6754 350878.1244 5.4213 6.5690 PRESSURE: 39533000 243.358 -299.595 -29.0331 -299.595 -30.3964 55.5037 -29.0331 55.5037 347.546 GPRESSURE: 39533000 320.749 -211.413 178.904 -2.56101 -5.01608 29.7328 19.577 51.8371 302.517 PRESSAVG: 39533000 15.8823 -4.63938 3.23525 -4.63938 44.459 -40.4394 3.23525 -40.4394 0.278571 GPRESSAVG: 39533000 14.6504 -3.04455 4.16243 -0.717607 42.9441 -39.3738 3.66304 -42.8968 1.17849 TIMING: 39533000 CPU: 8184.78, 0.00962412/step Wall: 8184.78, 0.00962412/step, 27.9821 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39533000 1905.6504 10500.9666 6851.2191 85.6654 -81642.5385 790.1951 0.0000 0.0000 24427.4207 -37081.4212 310.4268 -61508.8419 -36912.9701 310.3130 186.8359 206.0833 349995.7043 20.2066 19.5910 PRESSURE: 39533500 27.5928 255.382 -239.165 255.382 -282.379 108.165 -239.165 108.165 -26.0773 GPRESSURE: 39533500 133.439 61.4291 -297.772 269.178 -287.037 35.1944 -323.195 192.485 -45.6491 PRESSAVG: 39533500 31.5476 18.966 -30.5099 18.966 9.87962 -69.5884 -30.5099 -69.5884 -4.22766 GPRESSAVG: 39533500 30.8296 18.2646 -30.036 17.6961 10.5572 -68.5773 -31.7636 -71.9088 -4.25517 TIMING: 39533500 CPU: 8189.69, 0.00981369/step Wall: 8189.69, 0.00981369/step, 28.5319 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39533500 1864.4637 10428.3389 6835.9696 80.8840 -81475.6766 692.3759 0.0000 0.0000 24266.9695 -37306.6750 308.3878 -61573.6445 -37129.4888 310.0315 -93.6211 -66.4154 350513.5814 12.3999 12.3772 LDB: ============= START OF LOAD BALANCING ============== 8193.83 LDB: ============== END OF LOAD BALANCING =============== 8193.83 LDB: =============== DONE WITH MIGRATION ================ 8193.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8194.22 LDB: Largest compute 2463 load 0.044516 is 13.5% of average load 0.329143 LDB: Average compute 0.012407 is 3.8% of average load 0.329143 LDB: TIME 8194.23 LOAD: AVG 0.329143 MAX 0.357553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8194.23 LOAD: AVG 0.329143 MAX 0.357553 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8194.23 LOAD: AVG 0.329143 MAX 0.348685 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8194.23 LDB: =============== DONE WITH MIGRATION ================ 8194.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 39534000 -441.119 -268.136 -7.54581 -268.136 191.197 -83.856 -7.54581 -83.856 356.28 GPRESSURE: 39534000 -170.702 -97.8749 32.8201 -252.556 104.548 15.5323 -12.742 -150.824 241.968 PRESSAVG: 39534000 21.38 51.0607 -43.9339 51.0607 34.4197 -41.2186 -43.9339 -41.2186 7.90425 GPRESSAVG: 39534000 22.2403 50.8142 -45.0931 52.0695 32.9206 -40.9188 -43.1441 -39.8003 9.80678 TIMING: 39534000 CPU: 8194.57, 0.00975284/step Wall: 8194.57, 0.00975284/step, 28.3537 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39534000 1870.2679 10462.4426 6868.7965 88.9028 -81234.1269 510.1308 0.0000 0.0000 24400.5788 -37033.0075 310.0857 -61433.5863 -36860.1121 310.9282 35.4527 58.6049 351034.3942 21.2347 21.6559 PRESSURE: 39534500 -293.288 196.916 -110.3 196.916 -360.471 153.361 -110.3 153.361 -195.178 GPRESSURE: 39534500 -91.1306 125.665 -86.8462 255.132 -583.334 127.06 -23.0427 45.1822 -95.4435 PRESSAVG: 39534500 4.42388 -16.7057 22.8021 -16.7057 -19.1874 -35.6968 22.8021 -35.6968 15.6638 GPRESSAVG: 39534500 3.91761 -16.0435 21.8805 -16.6779 -18.7712 -35.8068 22.2787 -35.1819 14.0552 TIMING: 39534500 CPU: 8199.41, 0.00968555/step Wall: 8199.41, 0.00968555/step, 28.1567 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39534500 1968.3058 10450.8244 6877.4116 91.9676 -81213.6751 557.0420 0.0000 0.0000 24173.2000 -37094.9235 307.1962 -61268.1235 -36920.9614 310.5116 -282.9790 -256.6361 351318.2385 0.3001 -0.2661 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 222.421 -31.9086 -10.9785 -31.9086 -36.0806 -379.169 -10.9785 -379.169 -225.209 GPRESSURE: 39535000 182.371 -43.7955 238.909 -154.051 76.3023 -343.636 -29.0031 -298.703 -202.633 PRESSAVG: 39535000 9.35594 36.9046 13.739 36.9046 -10.2193 -25.6378 13.739 -25.6378 -26.6369 GPRESSAVG: 39535000 8.75515 38.6755 14.9515 37.8142 -9.87825 -25.6393 13.4893 -26.5307 -25.3 TIMING: 39535000 CPU: 8204.27, 0.00972177/step Wall: 8204.27, 0.00972177/step, 28.2606 hours remaining, 3848.378906 MB of memory 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 1907.3036 10506.7505 6903.1980 75.0312 -81408.2255 602.3559 0.0000 0.0000 24424.4750 -36989.1112 310.3894 -61413.5863 -36809.1527 310.4640 -12.9562 18.6802 351336.1360 -9.1668 -8.8077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39535000 LDB: ============= START OF LOAD BALANCING ============== 8209.37 LDB: ============== END OF LOAD BALANCING =============== 8209.37 LDB: =============== DONE WITH MIGRATION ================ 8209.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8209.76 LDB: Largest compute 100 load 0.042858 is 13.0% of average load 0.330445 LDB: Average compute 0.012462 is 3.8% of average load 0.330445 LDB: TIME 8209.77 LOAD: AVG 0.330445 MAX 0.357281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8209.77 LOAD: AVG 0.330445 MAX 0.357281 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8209.77 LOAD: AVG 0.330445 MAX 0.349823 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8209.77 LDB: =============== DONE WITH MIGRATION ================ 8209.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 39535500 -216.496 -498.622 -315.835 -498.622 128.399 9.03201 -315.835 9.03201 -530.489 GPRESSURE: 39535500 -300.503 -482.918 -316.285 -421.053 101.794 15.4161 -219.836 -135.057 -374.383 PRESSAVG: 39535500 -53.3598 -0.638419 -44.6424 -0.638419 68.8307 -74.4484 -44.6424 -74.4484 9.69842 GPRESSAVG: 39535500 -53.3309 -2.45077 -45.5803 -1.13666 67.4293 -72.9261 -46.0018 -77.589 10.7461 TIMING: 39535500 CPU: 8209.13, 0.00971052/step Wall: 8209.13, 0.00971052/step, 28.2266 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39535500 1860.2228 10405.1930 6858.2851 96.5555 -81360.0971 697.1282 0.0000 0.0000 24343.5172 -37099.1955 309.3606 -61442.7126 -36915.2638 310.1936 -206.1955 -191.0309 350940.4107 8.3898 8.2815 PRESSURE: 39536000 -245.978 233.213 -181.633 233.213 -378.143 -64.0725 -181.633 -64.0725 241.565 GPRESSURE: 39536000 -216.91 204.431 -141.427 416.56 -299.099 -57.2057 -109.173 -105.407 158.318 PRESSAVG: 39536000 6.88128 -38.317 -12.7164 -38.317 6.23103 -34.6925 -12.7164 -34.6925 -8.8696 GPRESSAVG: 39536000 5.5221 -38.7224 -13.7203 -36.5335 8.4617 -34.338 -12.8726 -33.9851 -9.06855 TIMING: 39536000 CPU: 8213.96, 0.00966499/step Wall: 8213.96, 0.00966499/step, 28.0929 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39536000 1890.8014 10624.3335 6869.8757 90.2654 -81308.5846 594.3911 0.0000 0.0000 24251.9892 -36986.9284 308.1974 -61238.9176 -36817.0969 310.1686 -127.5188 -119.2301 351883.6733 1.4142 1.6384 PRESSURE: 39536500 152.877 -18.5487 -34.6399 -18.5487 -46.282 -30.8344 -34.6399 -30.8344 -271.666 GPRESSURE: 39536500 221.513 -103.201 71.1438 -12.2378 -119.391 -71.162 -168.61 -123.793 -151.554 PRESSAVG: 39536500 -40.9309 -18.3803 33.6859 -18.3803 33.7306 66.1664 33.6859 66.1664 -19.4626 GPRESSAVG: 39536500 -40.445 -16.7606 33.8749 -18.1884 34.9974 67.6272 33.0118 65.519 -18.5048 TIMING: 39536500 CPU: 8218.82, 0.00972397/step Wall: 8218.82, 0.00972397/step, 28.263 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39536500 1931.6541 10560.8247 6868.9538 90.9652 -81527.2445 743.8829 0.0000 0.0000 24389.9295 -36941.0343 309.9504 -61330.9638 -36775.2982 310.8403 -55.0237 -16.4774 350534.8041 -8.8876 -7.9842 LDB: ============= START OF LOAD BALANCING ============== 8224.91 LDB: ============== END OF LOAD BALANCING =============== 8224.91 LDB: =============== DONE WITH MIGRATION ================ 8224.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8225.31 LDB: Largest compute 2463 load 0.045105 is 13.7% of average load 0.328809 LDB: Average compute 0.012400 is 3.8% of average load 0.328809 LDB: TIME 8225.31 LOAD: AVG 0.328809 MAX 0.36187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8225.31 LOAD: AVG 0.328809 MAX 0.36187 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8225.32 LOAD: AVG 0.328809 MAX 0.348104 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8225.32 LDB: =============== DONE WITH MIGRATION ================ 8225.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39537000 -310.572 56.7495 345.732 56.7495 -366.898 387.284 345.732 387.284 -465.696 GPRESSURE: 39537000 -286.326 -12.033 267.852 158.962 -340.756 261.513 379.152 267.826 -429.13 PRESSAVG: 39537000 -29.9125 -6.45024 79.8119 -6.45024 32.544 -17.7573 79.8119 -17.7573 -21.9668 GPRESSAVG: 39537000 -28.5379 -5.86939 79.0504 -6.54233 30.121 -18.5771 79.6363 -19.0424 -23.0082 TIMING: 39537000 CPU: 8223.71, 0.00978539/step Wall: 8223.71, 0.00978539/step, 28.4402 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39537000 1865.7700 10511.7153 6841.4729 83.2362 -81288.7558 607.0690 0.0000 0.0000 24289.6487 -37089.8437 308.6760 -61379.4924 -36909.0504 310.8676 -381.0553 -352.0706 351932.4581 -6.4451 -7.1417 PRESSURE: 39537500 -517.19 -132.998 -258.851 -132.998 141.288 104.797 -258.851 104.797 -69.6807 GPRESSURE: 39537500 -567.415 3.95226 -88.968 -250.886 212.613 -43.9573 -160.304 3.43122 -59.5497 PRESSAVG: 39537500 9.17186 -36.7571 13.9651 -36.7571 52.985 -21.7609 13.9651 -21.7609 31.634 GPRESSAVG: 39537500 8.4055 -37.2586 13.3356 -34.9574 54.1942 -22.2971 14.5474 -22.7113 31.2579 TIMING: 39537500 CPU: 8228.53, 0.00964192/step Wall: 8228.53, 0.00964192/step, 28.0218 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39537500 1915.3881 10550.1709 6807.8127 95.1320 -81350.8729 577.4299 0.0000 0.0000 24366.7248 -37038.2145 309.6555 -61404.9393 -36860.7132 310.9913 -148.5277 -138.1173 351109.4877 31.2636 31.2859 PRESSURE: 39538000 -983.67 -450.508 351.092 -450.508 -291.381 59.7686 351.092 59.7686 -5.85809 GPRESSURE: 39538000 -879.458 -376.645 307.511 -472.461 -499.162 -39.5631 228.659 -4.04075 74.0647 PRESSAVG: 39538000 -73.2438 11.8712 5.41635 11.8712 86.5644 -56.3813 5.41635 -56.3813 19.4141 GPRESSAVG: 39538000 -75.1265 10.6964 6.76072 13.5909 86.9303 -54.6793 5.24452 -55.431 19.9222 TIMING: 39538000 CPU: 8233.38, 0.00968558/step Wall: 8233.38, 0.00968558/step, 28.1474 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39538000 1937.6263 10419.0780 6780.8561 91.2698 -81527.9318 656.9266 0.0000 0.0000 24537.3049 -37104.8701 311.8233 -61642.1750 -36934.6168 310.6222 -426.9699 -434.8515 351856.3798 10.9116 10.5754 PRESSURE: 39538500 170.07 139.887 -174.105 139.887 200.738 93.2278 -174.105 93.2278 -157.706 GPRESSURE: 39538500 224.451 25.7856 -114.55 96.4757 304.913 19.8598 -357.565 -70.8013 -278.96 PRESSAVG: 39538500 -45.3284 -38.6482 0.0929083 -38.6482 52.5659 -11.4111 0.0929083 -11.4111 6.7242 GPRESSAVG: 39538500 -44.0103 -36.5224 -1.25708 -37.9925 52.4329 -13.152 2.45258 -10.2479 8.16803 TIMING: 39538500 CPU: 8238.19, 0.00962992/step Wall: 8238.19, 0.00962992/step, 27.9843 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39538500 1903.7401 10455.4900 6851.9479 99.3493 -81322.4910 600.5369 0.0000 0.0000 24540.5814 -36870.8454 311.8649 -61411.4268 -36690.2939 310.7868 71.0339 83.4681 351192.9472 4.6539 5.5302 LDB: ============= START OF LOAD BALANCING ============== 8240.38 LDB: ============== END OF LOAD BALANCING =============== 8240.38 LDB: =============== DONE WITH MIGRATION ================ 8240.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8240.76 LDB: Largest compute 2463 load 0.042773 is 13.0% of average load 0.329720 LDB: Average compute 0.012448 is 3.8% of average load 0.329720 LDB: TIME 8240.77 LOAD: AVG 0.32972 MAX 0.359577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8240.77 LOAD: AVG 0.32972 MAX 0.359577 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8240.77 LOAD: AVG 0.32972 MAX 0.348543 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8240.77 LDB: =============== DONE WITH MIGRATION ================ 8240.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 39539000 -233.866 -537.521 281.82 -537.521 510.3 -178.855 281.82 -178.855 -24.9533 GPRESSURE: 39539000 -131.53 -464.613 319.048 -423.587 542.783 -184.366 243.232 -92.9348 -36.6814 PRESSAVG: 39539000 -36.0691 -22.8691 -18.4152 -22.8691 21.5275 -24.7082 -18.4152 -24.7082 16.8212 GPRESSAVG: 39539000 -35.9722 -23.0624 -17.9413 -23.2497 20.3656 -24.0311 -19.4842 -24.993 17.9211 TIMING: 39539000 CPU: 8243.01, 0.00964103/step Wall: 8243.01, 0.00964103/step, 28.0152 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39539000 1922.4848 10424.2339 6836.2021 101.9654 -81407.2718 676.9609 0.0000 0.0000 24381.1379 -37064.2868 309.8387 -61445.4247 -36889.0818 310.7573 83.8268 124.8572 351897.8071 0.7598 0.7715 PRESSURE: 39539500 -106.303 -43.931 263.84 -43.931 -313.491 -544.952 263.84 -544.952 190.524 GPRESSURE: 39539500 35.055 -9.39319 367.308 158.305 -225.771 -479.709 109.551 -311.645 51.4539 PRESSAVG: 39539500 -28.8318 -29.4746 17.7279 -29.4746 34.6039 -10.7675 17.7279 -10.7675 -10.6248 GPRESSAVG: 39539500 -29.2028 -32.281 18.2167 -28.9724 33.5426 -10.7658 18.2414 -8.61247 -11.9802 TIMING: 39539500 CPU: 8247.84, 0.00965792/step Wall: 8247.84, 0.00965792/step, 28.063 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39539500 1902.0863 10332.2887 6858.1194 75.9454 -81117.5126 464.9377 0.0000 0.0000 24522.5533 -36961.5817 311.6358 -61484.1350 -36775.4845 310.0620 -76.4232 -46.4208 349505.6302 -1.6175 -2.5468 PRESSURE: 39540000 -507.266 320.88 186.186 320.88 136.051 -2.69988 186.186 -2.69988 -353.249 GPRESSURE: 39540000 -377.195 224.287 35.4674 316.921 59.2341 176.293 344.572 -34.811 -302.075 PRESSAVG: 39540000 -35.4014 29.8449 43.2442 29.8449 19.5664 -47.3287 43.2442 -47.3287 -1.58769 GPRESSAVG: 39540000 -34.5853 28.6929 43.9878 29.2846 20.0338 -47.652 44.4095 -47.0545 -1.4314 TIMING: 39540000 CPU: 8252.71, 0.0097366/step Wall: 8252.71, 0.0097366/step, 28.2902 hours remaining, 3848.378906 MB of memory 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 1891.2601 10583.9004 6871.9216 88.9239 -81263.0511 586.0097 0.0000 0.0000 24408.3132 -36832.7223 310.1840 -61241.0354 -36655.9335 310.5654 -241.4880 -206.6788 351493.3689 -5.8076 -5.3276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39540000 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 LDB: ============= START OF LOAD BALANCING ============== 8255.88 LDB: ============== END OF LOAD BALANCING =============== 8255.88 LDB: =============== DONE WITH MIGRATION ================ 8255.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8256.28 LDB: Largest compute 2463 load 0.040689 is 12.3% of average load 0.331410 LDB: Average compute 0.012410 is 3.7% of average load 0.331410 LDB: TIME 8256.28 LOAD: AVG 0.33141 MAX 0.362965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8256.29 LOAD: AVG 0.33141 MAX 0.362965 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8256.29 LOAD: AVG 0.33141 MAX 0.350714 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8256.29 LDB: =============== DONE WITH MIGRATION ================ 8256.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 39540500 265.402 42.7864 -236.978 42.7864 264.089 -359.172 -236.978 -359.172 638.732 GPRESSURE: 39540500 234.241 138.872 -141.903 28.1447 328.228 -261.709 -271.237 -223.586 689.788 PRESSAVG: 39540500 -37.5019 11.2176 -31.3936 11.2176 59.8062 -39.002 -31.3936 -39.002 32.1184 GPRESSAVG: 39540500 -37.3914 9.71645 -31.5459 12.0066 59.3978 -39.1619 -28.8027 -39.3635 31.8873 TIMING: 39540500 CPU: 8257.63, 0.0098442/step Wall: 8257.63, 0.0098442/step, 28.6015 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39540500 1910.9925 10445.7703 6908.8431 87.4652 -81326.6505 704.1431 0.0000 0.0000 24395.9383 -36873.4980 310.0268 -61269.4363 -36708.1316 311.4585 389.4075 417.4190 349867.7652 18.1409 17.9646 PRESSURE: 39541000 -178.735 41.3237 -344.665 41.3237 158.756 238.611 -344.665 238.611 290.995 GPRESSURE: 39541000 -162.715 -47.7753 -384.669 -95.126 203.088 431.085 -511.645 63.1477 276.61 PRESSAVG: 39541000 25.6821 -13.9434 -51.9471 -13.9434 10.9578 -10.9694 -51.9471 -10.9694 -2.15001 GPRESSAVG: 39541000 24.6789 -14.4526 -52.3082 -13.8134 11.2276 -10.5249 -52.2867 -13.4984 -3.15117 TIMING: 39541000 CPU: 8262.52, 0.0097773/step Wall: 8262.52, 0.0097773/step, 28.4058 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39541000 1935.7886 10439.2956 6865.0281 89.5564 -81444.0625 637.4606 0.0000 0.0000 24672.3152 -36804.6180 313.5390 -61476.9332 -36629.0382 311.0422 90.3386 105.6612 350136.9839 11.4966 10.9184 PRESSURE: 39541500 -309.843 289.86 184.423 289.86 -40.605 65.6566 184.423 65.6566 300.785 GPRESSURE: 39541500 -309.232 245.214 112.532 306.983 63.9213 73.6898 119.993 79.9696 289.112 PRESSAVG: 39541500 -44.1096 -4.59124 1.71051 -4.59124 27.2371 -10.3465 1.71051 -10.3465 0.0523347 GPRESSAVG: 39541500 -45.6573 -4.48264 2.77974 -4.27096 27.6968 -11.308 -0.367972 -10.266 0.894054 TIMING: 39541500 CPU: 8267.37, 0.00969308/step Wall: 8267.37, 0.00969308/step, 28.1597 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39541500 1952.5981 10461.5357 6864.7839 89.8916 -81132.0588 444.4188 0.0000 0.0000 24375.0869 -36943.7439 309.7618 -61318.8308 -36769.0443 310.7084 -16.5544 14.6003 349934.2223 -5.6067 -5.6888 LDB: ============= START OF LOAD BALANCING ============== 8271.49 LDB: ============== END OF LOAD BALANCING =============== 8271.49 LDB: =============== DONE WITH MIGRATION ================ 8271.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8271.87 LDB: Largest compute 100 load 0.040552 is 12.3% of average load 0.330043 LDB: Average compute 0.012488 is 3.8% of average load 0.330043 LDB: TIME 8271.88 LOAD: AVG 0.330043 MAX 0.357956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8271.88 LOAD: AVG 0.330043 MAX 0.357956 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8271.88 LOAD: AVG 0.330043 MAX 0.349551 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8271.88 LDB: =============== DONE WITH MIGRATION ================ 8271.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39542000 -304.741 49.8133 -107.347 49.8133 292.317 101.512 -107.347 101.512 142.171 GPRESSURE: 39542000 -333.965 30.1511 27.5041 114.658 457.543 94.5887 -199.271 72.7376 107.683 PRESSAVG: 39542000 -99.1156 43.8582 -20.4599 43.8582 54.4423 53.7398 -20.4599 53.7398 1.15399 GPRESSAVG: 39542000 -99.4784 44.1206 -21.1589 43.9468 54.6631 53.6526 -21.1005 54.3209 -0.0455207 TIMING: 39542000 CPU: 8272.21, 0.00969372/step Wall: 8272.21, 0.00969371/step, 28.1602 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39542000 1941.0079 10512.9520 6875.8187 82.1668 -81764.4381 647.1583 0.0000 0.0000 24620.0086 -37085.3258 312.8743 -61705.3344 -36901.8194 310.1313 43.2489 77.0868 350769.7989 -14.5064 -14.9536 PRESSURE: 39542500 299.608 -30.4412 -153.056 -30.4412 -378.863 160.945 -153.056 160.945 -303.262 GPRESSURE: 39542500 271.336 -63.6887 -119.61 -11.4546 -434.836 172.45 -289.339 212.004 -151.011 PRESSAVG: 39542500 -79.2362 -12.7034 -64.4435 -12.7034 15.7378 -26.9189 -64.4435 -26.9189 11.5299 GPRESSAVG: 39542500 -79.6206 -11.0561 -65.8292 -9.82635 15.5717 -27.6572 -65.2839 -27.7007 13.7045 TIMING: 39542500 CPU: 8277.05, 0.00967345/step Wall: 8277.05, 0.00967345/step, 28.1 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39542500 1926.0117 10464.7574 6822.1600 95.8480 -81433.2815 623.5466 0.0000 0.0000 24520.7116 -36980.2461 311.6124 -61500.9577 -36804.7228 309.7961 -127.5058 -104.8370 350679.8170 -17.3228 -16.7815 PRESSURE: 39543000 -310.932 41.785 93.2342 41.785 -472.656 -93.3154 93.2342 -93.3154 -116.887 GPRESSURE: 39543000 -246.249 -22.4646 93.1446 185.077 -444.462 -125.361 182.784 -95.7592 -189.731 PRESSAVG: 39543000 26.0655 28.2709 50.5021 28.2709 -45.1112 -55.8621 50.5021 -55.8621 3.84983 GPRESSAVG: 39543000 25.7921 27.3354 51.8076 27.6848 -44.3494 -55.8212 50.7721 -56.314 3.85289 TIMING: 39543000 CPU: 8281.89, 0.00968185/step Wall: 8281.89, 0.00968185/step, 28.1231 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39543000 1948.4018 10508.2840 6804.8070 94.3734 -81303.7849 612.4702 0.0000 0.0000 24372.7415 -36962.7069 309.7320 -61335.4484 -36801.7004 309.7684 -300.1584 -293.4806 350971.8616 -5.0653 -4.9015 LDB: ============= START OF LOAD BALANCING ============== 8287.01 LDB: ============== END OF LOAD BALANCING =============== 8287.01 LDB: =============== DONE WITH MIGRATION ================ 8287.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8287.4 LDB: Largest compute 2658 load 0.044347 is 13.4% of average load 0.331126 LDB: Average compute 0.012471 is 3.8% of average load 0.331126 LDB: TIME 8287.41 LOAD: AVG 0.331126 MAX 0.357063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8287.41 LOAD: AVG 0.331126 MAX 0.357063 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8287.41 LOAD: AVG 0.331126 MAX 0.350435 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8287.41 LDB: =============== DONE WITH MIGRATION ================ 8287.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 39543500 -229.116 320.08 82.9265 320.08 -27.0944 119.038 82.9265 119.038 -426.07 GPRESSURE: 39543500 -293.156 222.595 27.1327 377.302 -21.1693 246.684 229.441 55.8457 -269.11 PRESSAVG: 39543500 -13.5825 -37.973 36.0461 -37.973 -16.0056 -95.1008 36.0461 -95.1008 3.97903 GPRESSAVG: 39543500 -14.5172 -36.8818 36.3179 -37.5537 -16.2377 -94.1067 35.9229 -98.5477 4.20392 TIMING: 39543500 CPU: 8286.79, 0.00980313/step Wall: 8286.79, 0.00980313/step, 28.474 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39543500 1849.4377 10452.2004 6859.8629 92.4147 -81119.0803 378.5054 0.0000 0.0000 24371.9708 -37114.6884 309.7222 -61486.6592 -36932.1701 309.7018 -227.4265 -194.4784 350097.4992 -8.5363 -8.8503 PRESSURE: 39544000 201.415 -255.144 81.0264 -255.144 -145.521 -48.1709 81.0264 -48.1709 -551.496 GPRESSURE: 39544000 195.918 -298.254 116.787 -363.925 -140.488 -15.1444 -29.8701 -6.46212 -399.969 PRESSAVG: 39544000 34.2746 -20.4947 34.3197 -20.4947 61.6426 -15.8506 34.3197 -15.8506 1.8545 GPRESSAVG: 39544000 33.626 -21.2384 36.0518 -23.7504 61.3773 -16.1345 34.7095 -13.5697 0.44001 TIMING: 39544000 CPU: 8291.63, 0.00966495/step Wall: 8291.63, 0.00966495/step, 28.0713 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39544000 1868.2538 10522.9581 6917.2046 98.0839 -81232.1196 582.2340 0.0000 0.0000 24410.1683 -36833.2169 310.2076 -61243.3852 -36660.7225 310.4746 -165.2006 -114.8463 351001.1785 32.5906 31.8144 PRESSURE: 39544500 -130.111 -65.8872 332.447 -65.8872 -362.983 27.2045 332.447 27.2045 -473.255 GPRESSURE: 39544500 -151.636 -226.807 339.035 -57.1372 -182.446 44.349 374.403 -39.4054 -540.356 PRESSAVG: 39544500 -86.9644 -19.068 15.724 -19.068 59.7964 -6.75784 15.724 -6.75784 -4.16181 GPRESSAVG: 39544500 -86.8728 -19.7591 16.2802 -19.018 59.195 -6.40355 13.2166 -7.05431 -3.86068 TIMING: 39544500 CPU: 8296.49, 0.00973522/step Wall: 8296.49, 0.00973522/step, 28.2741 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39544500 1963.3888 10346.6958 6852.4555 89.2035 -81099.7779 586.9087 0.0000 0.0000 24280.1321 -36980.9935 308.5551 -61261.1256 -36803.6835 311.1403 -322.1164 -291.4797 350870.9186 -10.4433 -10.5128 LDB: ============= START OF LOAD BALANCING ============== 8302.57 LDB: ============== END OF LOAD BALANCING =============== 8302.57 LDB: =============== DONE WITH MIGRATION ================ 8302.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8302.96 LDB: Largest compute 98 load 0.042780 is 12.9% of average load 0.331034 LDB: Average compute 0.012494 is 3.8% of average load 0.331034 LDB: TIME 8302.97 LOAD: AVG 0.331034 MAX 0.360909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8302.97 LOAD: AVG 0.331034 MAX 0.360909 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8302.97 LOAD: AVG 0.331034 MAX 0.350183 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8302.97 LDB: =============== DONE WITH MIGRATION ================ 8302.97 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 -178.77 14.168 74.9014 14.168 -282.164 -162.688 74.9014 -162.688 12.7938 GPRESSURE: 39545000 -85.1216 86.5345 23.4543 66.2983 -276.322 -82.1845 112.769 -81.8658 -25.8735 PRESSAVG: 39545000 18.7655 -51.327 63.5699 -51.327 -42.9787 -6.05133 63.5699 -6.05133 9.21635 GPRESSAVG: 39545000 18.197 -50.2152 61.7802 -49.7393 -43.7191 -6.65406 64.0759 -7.1732 7.47022 TIMING: 39545000 CPU: 8301.38, 0.00976708/step Wall: 8301.38, 0.00976708/step, 28.3652 hours remaining, 3848.378906 MB of memory 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 1916.1307 10469.5385 6812.2746 86.5807 -81196.0551 595.3401 0.0000 0.0000 24578.1030 -36738.0875 312.3417 -61316.1905 -36555.0090 311.0857 -149.3800 -129.1057 350127.9822 -4.9990 -6.0173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39545000 PRESSURE: 39545500 87.9102 -93.3757 31.9343 -93.3757 -7.95962 68.3142 31.9343 68.3142 -440.273 GPRESSURE: 39545500 81.5029 -3.14322 160.584 126.94 -15.517 13.0408 -184.723 249.301 -394.654 PRESSAVG: 39545500 -40.2143 -16.142 93.5441 -16.142 -5.39084 5.32837 93.5441 5.32837 20.9008 GPRESSAVG: 39545500 -41.3148 -15.6808 94.2735 -15.7205 -5.84723 5.40486 93.8417 4.50185 20.3255 TIMING: 39545500 CPU: 8306.25, 0.00974281/step Wall: 8306.25, 0.00974281/step, 28.2934 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39545500 1962.7494 10478.1712 6847.6134 94.3148 -81448.9721 579.6265 0.0000 0.0000 24641.6158 -36844.8812 313.1489 -61486.4969 -36662.1790 312.2062 -120.1074 -109.5560 349557.4363 -8.2348 -8.9455 PRESSURE: 39546000 -61.4441 -108.16 283.614 -108.16 -312.118 14.4975 283.614 14.4975 -547.822 GPRESSURE: 39546000 -47.0335 94.8732 284.171 69.516 -375.776 -10.7404 110.335 160.69 -508.502 PRESSAVG: 39546000 -8.83286 33.8335 63.825 33.8335 -12.2529 -27.3722 63.825 -27.3722 -23.2359 GPRESSAVG: 39546000 -8.51075 32.8312 63.9451 35.12 -12.0654 -26.6698 61.0449 -25.6967 -21.9916 TIMING: 39546000 CPU: 8311.15, 0.0098027/step Wall: 8311.15, 0.0098027/step, 28.4659 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39546000 1929.4990 10502.2575 6838.4975 96.2252 -81159.9757 428.0812 0.0000 0.0000 24449.3472 -36916.0681 310.7055 -61365.4153 -36730.3963 311.2892 -307.1282 -310.4371 349641.4668 -14.7739 -14.1893 PRESSURE: 39546500 -747.267 -194.063 62.768 -194.063 -524.508 -0.659233 62.768 -0.659233 90.7304 GPRESSURE: 39546500 -612.397 -224.192 208.236 -78.3591 -410.497 88.0126 -168.372 218.001 -83.5421 PRESSAVG: 39546500 26.4735 12.1472 21.7353 12.1472 -29.75 24.5256 21.7353 24.5256 -2.6779 GPRESSAVG: 39546500 29.0779 15.8684 22.05 7.33801 -28.3206 23.7648 22.472 24.9342 -3.14691 TIMING: 39546500 CPU: 8316.03, 0.00976712/step Wall: 8316.03, 0.00976712/step, 28.3613 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39546500 1956.1860 10497.3277 6809.3872 86.7210 -81349.1425 531.9463 0.0000 0.0000 24345.1350 -37122.4394 309.3811 -61467.5744 -36936.8346 311.1342 -393.6817 -368.8123 350290.4638 -1.9848 -0.7965 LDB: ============= START OF LOAD BALANCING ============== 8318.23 LDB: ============== END OF LOAD BALANCING =============== 8318.23 LDB: =============== DONE WITH MIGRATION ================ 8318.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8318.62 LDB: Largest compute 2504 load 0.040014 is 12.2% of average load 0.328547 LDB: Average compute 0.012458 is 3.8% of average load 0.328547 LDB: TIME 8318.62 LOAD: AVG 0.328547 MAX 0.354989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8318.62 LOAD: AVG 0.328547 MAX 0.354989 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8318.63 LOAD: AVG 0.328547 MAX 0.348022 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8318.63 LDB: =============== DONE WITH MIGRATION ================ 8318.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39547000 -11.6245 236.819 -63.1111 236.819 221.197 23.4123 -63.1111 23.4123 272.418 GPRESSURE: 39547000 37.3264 251.343 -91.2707 345.225 198.131 -179.872 16.1769 189.648 274.324 PRESSAVG: 39547000 2.93507 5.91624 -4.18819 5.91624 30.216 11.792 -4.18819 11.792 21.2066 GPRESSAVG: 39547000 1.5996 7.75781 -2.7983 9.65952 31.1146 13.9133 -1.92488 11.5353 22.0494 TIMING: 39547000 CPU: 8320.92, 0.00976356/step Wall: 8320.92, 0.00976356/step, 28.3496 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39547000 1894.7055 10502.9490 6794.9218 87.2693 -81470.5733 734.5356 0.0000 0.0000 24412.0481 -37044.1441 310.2315 -61456.1922 -36866.3614 311.3207 160.6633 169.9270 349737.3056 18.1192 18.2545 PRESSURE: 39547500 -533.1 -162.049 173.585 -162.049 41.6004 274.611 173.585 274.611 36.8799 GPRESSURE: 39547500 -559.746 -170.735 114.16 -246.142 48.129 157.252 46.0929 47.1855 89.1113 PRESSAVG: 39547500 -70.1311 11.7156 38.697 11.7156 14.7402 -28.7501 38.697 -28.7501 0.543647 GPRESSAVG: 39547500 -71.1042 11.9954 39.5579 10.0496 13.2819 -29.6893 35.6382 -28.7033 0.523802 TIMING: 39547500 CPU: 8325.78, 0.00973103/step Wall: 8325.78, 0.00973103/step, 28.2538 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39547500 1918.7684 10435.2793 6813.0194 88.0092 -81567.4473 723.4868 0.0000 0.0000 24239.6705 -37349.2137 308.0409 -61588.8842 -37177.0137 309.9552 -151.5399 -140.8354 350056.4234 -18.2824 -19.0995 PRESSURE: 39548000 350.442 506.03 -98.0595 506.03 -22.4885 77.4685 -98.0595 77.4685 -200.594 GPRESSURE: 39548000 219.907 517.556 -177.296 478.836 143.673 108.533 -128.345 -110.599 -203.679 PRESSAVG: 39548000 -20.1192 -5.28624 -56.2313 -5.28624 37.9083 -102.408 -56.2313 -102.408 7.68887 GPRESSAVG: 39548000 -21.9289 -5.93747 -58.0297 -5.1293 36.343 -101.547 -56.442 -101.133 8.41303 TIMING: 39548000 CPU: 8330.64, 0.00971427/step Wall: 8330.64, 0.00971427/step, 28.2038 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39548000 1930.0641 10445.3655 6894.1575 94.4270 -81356.6754 509.5406 0.0000 0.0000 24350.9364 -37132.1844 309.4549 -61483.1208 -36957.8798 309.5678 42.4534 53.3005 348640.2996 8.4927 7.6091 LDB: ============= START OF LOAD BALANCING ============== 8333.81 LDB: ============== END OF LOAD BALANCING =============== 8333.81 LDB: =============== DONE WITH MIGRATION ================ 8333.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8334.21 LDB: Largest compute 100 load 0.043599 is 13.1% of average load 0.331592 LDB: Average compute 0.012507 is 3.8% of average load 0.331592 LDB: TIME 8334.21 LOAD: AVG 0.331592 MAX 0.367273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8334.21 LOAD: AVG 0.331592 MAX 0.367273 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8334.21 LOAD: AVG 0.331592 MAX 0.350727 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8334.21 LDB: =============== DONE WITH MIGRATION ================ 8334.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 39548500 -5.55236 -89.3599 -109.479 -89.3599 -3.36036 -220.657 -109.479 -220.657 34.8613 GPRESSURE: 39548500 -12.2811 -83.5984 -15.0833 17.296 -36.4849 -234.674 -21.0009 -320.068 110.645 PRESSAVG: 39548500 25.8497 10.0222 -55.8622 10.0222 17.6845 -83.4762 -55.8622 -83.4762 -15.9262 GPRESSAVG: 39548500 26.6248 10.0122 -56.2824 9.06987 17.9606 -81.5932 -55.6622 -82.2964 -16.7181 TIMING: 39548500 CPU: 8335.51, 0.00974966/step Wall: 8335.51, 0.00974966/step, 28.3052 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39548500 1935.8910 10513.8400 6886.7527 100.9777 -81421.0071 440.4193 0.0000 0.0000 24326.6705 -37216.4559 309.1465 -61543.1264 -37038.0131 311.0723 8.6495 20.6262 349749.7881 9.2026 9.2891 PRESSURE: 39549000 -300.755 -81.2482 -80.1697 -81.2482 531.293 -24.2525 -80.1697 -24.2525 -253.491 GPRESSURE: 39549000 -248.668 -50.4359 -16.2958 6.24538 480.834 -83.1555 -19.0866 16.6556 -238.267 PRESSAVG: 39549000 31.0241 -15.9147 -25.5797 -15.9147 -39.808 -57.6344 -25.5797 -57.6344 19.1381 GPRESSAVG: 39549000 29.6589 -16.0927 -26.1587 -16.7339 -38.9565 -55.6948 -24.6066 -58.7399 17.9386 TIMING: 39549000 CPU: 8340.38, 0.00972728/step Wall: 8340.38, 0.00972728/step, 28.2388 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39549000 1891.0386 10365.8302 6795.0432 89.5534 -81631.0257 745.8735 0.0000 0.0000 24275.2049 -37468.4818 308.4925 -61743.6867 -37290.9467 308.9727 -7.6511 -2.0338 349307.9666 3.4514 2.8803 PRESSURE: 39549500 273.029 193.628 -288.452 193.628 -404.835 229.903 -288.452 229.903 265.598 GPRESSURE: 39549500 282.198 36.2952 -305.628 219.848 -329.777 257.385 -172.445 188.538 236.454 PRESSAVG: 39549500 -27.8801 -28.9273 5.36544 -28.9273 67.2517 12.211 5.36544 12.211 -6.16954 GPRESSAVG: 39549500 -27.3715 -32.2875 5.65482 -29.698 68.0214 11.3404 5.17367 12.533 -7.33724 TIMING: 39549500 CPU: 8345.28, 0.00980563/step Wall: 8345.28, 0.00980563/step, 28.4649 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39549500 1901.3352 10557.6494 6869.7160 85.5431 -81627.9544 673.1309 0.0000 0.0000 24159.2851 -37381.2946 307.0193 -61540.5798 -37214.6049 309.1938 44.5975 62.9584 350471.2119 11.0673 11.1042 LDB: ============= START OF LOAD BALANCING ============== 8349.42 LDB: ============== END OF LOAD BALANCING =============== 8349.42 LDB: =============== DONE WITH MIGRATION ================ 8349.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8349.81 LDB: Largest compute 2463 load 0.046006 is 13.9% of average load 0.331075 LDB: Average compute 0.012494 is 3.8% of average load 0.331075 LDB: TIME 8349.81 LOAD: AVG 0.331075 MAX 0.357368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8349.81 LOAD: AVG 0.331075 MAX 0.357368 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8349.82 LOAD: AVG 0.331075 MAX 0.350625 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8349.82 LDB: =============== DONE WITH MIGRATION ================ 8349.82 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 172.418 -125.365 57.9979 -125.365 451.536 9.29354 57.9979 9.29354 -116.906 GPRESSURE: 39550000 140.303 -136.675 -96.554 -167.08 498.863 -170.216 124.335 120.273 -113.657 PRESSAVG: 39550000 9.86542 6.60265 7.68174 6.60265 -34.9836 -9.6894 7.68174 -9.6894 -6.17726 GPRESSAVG: 39550000 10.7089 5.65985 8.59624 5.73017 -35.442 -8.08498 4.5174 -11.4518 -5.22258 TIMING: 39550000 CPU: 8350.18, 0.00979358/step Wall: 8350.18, 0.00979358/step, 28.4286 hours remaining, 3848.378906 MB of memory 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 1860.3171 10494.0584 6810.9831 103.5500 -81424.5840 506.3614 0.0000 0.0000 24668.5056 -36980.8084 313.4906 -61649.3140 -36792.9594 310.5977 169.0161 175.1698 350592.8877 -10.4318 -9.9852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39550000 PRESSURE: 39550500 -5.1266 -138.763 175.441 -138.763 -177.391 445.772 175.441 445.772 157.87 GPRESSURE: 39550500 122.552 -172.052 118.544 -27.3435 -162.693 397.135 273.592 274.115 150.263 PRESSAVG: 39550500 -28.342 32.7275 -47.7167 32.7275 16.2182 -16.4631 -47.7167 -16.4631 26.3394 GPRESSAVG: 39550500 -29.0081 34.0609 -48.8807 33.5219 15.0625 -15.9279 -47.1445 -16.2269 27.1477 TIMING: 39550500 CPU: 8355.01, 0.00966201/step Wall: 8355.01, 0.00966201/step, 28.0453 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39550500 1913.6523 10409.0562 6825.7709 92.4779 -81232.2012 406.9533 0.0000 0.0000 24646.6856 -36937.6051 313.2133 -61584.2907 -36754.0661 311.7254 -8.2158 36.7073 348950.8839 4.7385 4.4007 PRESSURE: 39551000 -429.334 154.467 293.913 154.467 -542.052 -82.9716 293.913 -82.9716 -641.828 GPRESSURE: 39551000 -432.235 82.4722 304.971 53.1515 -490.414 -47.5504 190.282 -230.217 -639.1 PRESSAVG: 39551000 -41.8507 -5.86873 -6.60654 -5.86873 -27.1143 -30.5306 -6.60654 -30.5306 -11.1598 GPRESSAVG: 39551000 -41.3323 -5.964 -7.30865 -8.75821 -25.7556 -28.4057 -9.30814 -30.8482 -11.9518 TIMING: 39551000 CPU: 8359.86, 0.00970481/step Wall: 8359.86, 0.00970481/step, 28.1682 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39551000 1869.3680 10478.7271 6827.5261 90.2458 -81365.4696 497.1305 0.0000 0.0000 24666.9387 -36935.5334 313.4707 -61602.4721 -36760.3493 310.7823 -537.7382 -520.5828 351060.2477 -26.7083 -26.3466 LDB: ============= START OF LOAD BALANCING ============== 8364.96 LDB: ============== END OF LOAD BALANCING =============== 8364.96 LDB: =============== DONE WITH MIGRATION ================ 8364.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8365.36 LDB: Largest compute 2463 load 0.044465 is 13.4% of average load 0.331325 LDB: Average compute 0.012430 is 3.8% of average load 0.331325 LDB: TIME 8365.36 LOAD: AVG 0.331325 MAX 0.359558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8365.36 LOAD: AVG 0.331325 MAX 0.359558 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8365.36 LOAD: AVG 0.331325 MAX 0.35095 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8365.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8365.37 PRESSURE: 39551500 -212.825 42.824 -2.83394 42.824 -171.599 510.436 -2.83393 510.436 -653.704 GPRESSURE: 39551500 -174.633 29.1083 56.6214 122.259 -76.5169 331.97 -44.4709 477.594 -698.861 PRESSAVG: 39551500 -5.10012 16.7448 -1.92451 16.7448 -2.5033 19.4949 -1.92451 19.4949 -15.0266 GPRESSAVG: 39551500 -9.07924 15.8569 -2.00475 17.3432 -2.11121 19.8761 -1.57136 19.7542 -15.9981 TIMING: 39551500 CPU: 8364.75, 0.0097746/step Wall: 8364.75, 0.0097746/step, 28.3694 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39551500 1895.5214 10505.6995 6892.3405 82.8242 -81574.3491 639.1664 0.0000 0.0000 24451.9902 -37106.8069 310.7391 -61558.7971 -36920.2301 310.6742 -346.0428 -316.6703 350388.2797 -7.5434 -9.0628 PRESSURE: 39552000 41.5095 -126.161 48.4863 -126.161 411.999 129.845 48.4863 129.845 240.837 GPRESSURE: 39552000 81.6965 -48.281 2.95948 -114.402 582.7 202.453 23.4565 -74.4221 86.075 PRESSAVG: 39552000 33.6091 0.770373 -1.96587 0.770373 -48.132 -14.5995 -1.96587 -14.5995 -28.761 GPRESSAVG: 39552000 34.9681 2.18402 -2.0084 2.85023 -47.1991 -13.8224 -1.91842 -13.0853 -28.8261 TIMING: 39552000 CPU: 8369.6, 0.00970156/step Wall: 8369.6, 0.00970156/step, 28.1561 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39552000 1900.2014 10617.4852 6870.6829 96.2790 -81417.9375 620.5463 0.0000 0.0000 24414.7806 -36897.9621 310.2662 -61312.7427 -36725.2272 311.4396 231.4486 250.1571 350193.1356 -14.4279 -13.6857 PRESSURE: 39552500 32.3982 143.146 759.617 143.146 -802.165 -28.2734 759.617 -28.2734 -525.012 GPRESSURE: 39552500 -63.9791 -89.8533 650.115 140.983 -806.678 95.7033 621.703 -261.358 -330.978 PRESSAVG: 39552500 0.749551 36.99 -4.63311 36.99 5.92116 -40.6237 -4.63311 -40.6237 20.2861 GPRESSAVG: 39552500 0.511303 36.0099 -4.38429 34.4318 5.58635 -41.9149 -5.05229 -41.1783 20.3647 TIMING: 39552500 CPU: 8374.48, 0.0097569/step Wall: 8374.48, 0.0097569/step, 28.3153 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39552500 1927.9380 10405.9496 6874.0558 84.9935 -81138.4833 278.4271 0.0000 0.0000 24800.7528 -36766.3664 315.1712 -61567.1193 -36576.1640 312.4007 -431.5929 -400.5450 349766.9108 8.9856 8.8208 LDB: ============= START OF LOAD BALANCING ============== 8380.54 LDB: ============== END OF LOAD BALANCING =============== 8380.54 LDB: =============== DONE WITH MIGRATION ================ 8380.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8380.94 LDB: Largest compute 2463 load 0.043796 is 13.3% of average load 0.330001 LDB: Average compute 0.012465 is 3.8% of average load 0.330001 LDB: TIME 8380.94 LOAD: AVG 0.330001 MAX 0.355361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8380.94 LOAD: AVG 0.330001 MAX 0.355361 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8380.95 LOAD: AVG 0.330001 MAX 0.34937 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8380.95 LDB: =============== DONE WITH MIGRATION ================ 8380.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 39553000 -331.185 -151.099 0.168133 -151.099 -265.483 219.578 0.168133 219.578 737.013 GPRESSURE: 39553000 -272.856 -230.752 226.654 84.8489 -92.8597 300.436 -153.863 15.091 576.471 PRESSAVG: 39553000 14.7142 -34.86 34.8567 -34.86 -7.97931 -70.6841 34.8567 -70.6841 -21.5813 GPRESSAVG: 39553000 15.2456 -33.757 35.1704 -33.0798 -7.39347 -71.5694 35.5772 -69.3517 -20.1066 TIMING: 39553000 CPU: 8379.35, 0.00973866/step Wall: 8379.35, 0.00973866/step, 28.261 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39553000 1923.2335 10658.5121 6920.5880 87.6980 -81153.8193 528.0271 0.0000 0.0000 24573.7417 -36462.0189 312.2863 -61035.7606 -36281.5888 313.1066 46.7814 70.2516 350828.3184 -4.9488 -4.0848 PRESSURE: 39553500 -121.343 95.53 212.533 95.53 -385.334 583.272 212.533 583.272 -70.0526 GPRESSURE: 39553500 -262.242 22.6604 377.29 337.19 -258.324 388.544 -172.505 664.079 -37.0333 PRESSAVG: 39553500 -34.7821 -10.0868 66.2484 -10.0868 6.07429 38.4358 66.2484 38.4358 6.91346 GPRESSAVG: 39553500 -36.0817 -10.4596 64.9006 -10.2997 5.25274 38.5938 65.8573 37.7827 8.42593 TIMING: 39553500 CPU: 8384.18, 0.00966029/step Wall: 8384.18, 0.00966029/step, 28.0323 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39553500 1920.9226 10462.2086 6867.8127 93.1526 -81564.1873 711.7621 0.0000 0.0000 24271.7856 -37236.5429 308.4490 -61508.3285 -37069.6981 311.3080 -192.2433 -185.8664 352203.6929 -7.2648 -7.4677 PRESSURE: 39554000 -61.9762 -67.848 8.02644 -67.848 54.3585 190.264 8.02644 190.264 264.43 GPRESSURE: 39554000 23.0467 -48.8815 -84.5637 -16.2812 114.164 40.2021 42.5866 247.912 217.297 PRESSAVG: 39554000 -81.0607 -26.2576 -33.5046 -26.2576 39.4673 1.50171 -33.5046 1.50171 8.67709 GPRESSAVG: 39554000 -82.0857 -27.0053 -32.9932 -26.3272 38.8339 2.76409 -31.8881 0.709274 6.67244 TIMING: 39554000 CPU: 8389.02, 0.00968445/step Wall: 8389.02, 0.00968445/step, 28.1011 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39554000 1892.7196 10466.0501 6855.2815 87.8094 -81785.9864 939.1804 0.0000 0.0000 24449.6469 -37095.2986 310.7093 -61544.9455 -36915.7134 310.0868 85.6042 118.1692 351365.6753 -10.9721 -12.1931 PRESSURE: 39554500 -359.666 65.6178 0.0873332 65.6178 -513.158 168.077 0.0873331 168.077 279.376 GPRESSURE: 39554500 -429.459 -65.2808 59.3474 -110.964 -361.85 38.0953 -37.7697 305.083 321.422 PRESSAVG: 39554500 55.519 -1.17051 -29.1321 -1.17051 -50.7537 -15.481 -29.1321 -15.481 54.9325 GPRESSAVG: 39554500 55.6745 -0.487355 -29.6735 -1.22968 -50.8746 -17.0607 -29.4214 -14.2949 54.4651 TIMING: 39554500 CPU: 8393.89, 0.0097396/step Wall: 8393.89, 0.0097396/step, 28.2597 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39554500 1889.7484 10374.3143 6842.3336 94.6604 -81428.2299 646.2189 0.0000 0.0000 24246.0824 -37334.8719 308.1224 -61580.9543 -37156.2070 309.4022 -197.8161 -156.6290 351287.8714 19.8993 19.7550 LDB: ============= START OF LOAD BALANCING ============== 8396.07 LDB: ============== END OF LOAD BALANCING =============== 8396.07 LDB: =============== DONE WITH MIGRATION ================ 8396.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8396.45 LDB: Largest compute 2527 load 0.044404 is 13.5% of average load 0.328271 LDB: Average compute 0.012430 is 3.8% of average load 0.328271 LDB: TIME 8396.46 LOAD: AVG 0.328271 MAX 0.348897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8396.46 LOAD: AVG 0.328271 MAX 0.348897 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8396.46 LOAD: AVG 0.328271 MAX 0.3478 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8396.46 LDB: =============== DONE WITH MIGRATION ================ 8396.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 39555000 134.267 329.097 137.105 329.097 -533.581 -318.612 137.105 -318.612 27.8985 GPRESSURE: 39555000 131.832 248.125 142.919 299.766 -441.771 -277.472 182.737 -255.716 94.0297 PRESSAVG: 39555000 -11.1546 41.7101 13.7705 41.7101 -9.06447 -37.6584 13.7705 -37.6584 -3.05269 GPRESSAVG: 39555000 -10.4891 41.6832 15.0026 41.6105 -7.99599 -37.4933 12.5093 -38.6575 -3.54837 TIMING: 39555000 CPU: 8398.73, 0.0096833/step Wall: 8398.73, 0.0096833/step, 28.095 hours remaining, 3848.378906 MB of memory 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 1951.1886 10360.4811 6818.9508 86.3467 -81550.8877 687.4305 0.0000 0.0000 24463.9308 -37182.5591 310.8908 -61646.4900 -37004.6950 309.3920 -123.8050 -71.9698 350031.6995 -7.7573 -7.3445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39555000 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: 39555500 -44.7323 -259.563 -339.943 -259.563 -348.491 -122.829 -339.943 -122.829 -519.279 GPRESSURE: 39555500 -127.333 -220.548 -198.637 -96.8807 -263.184 -108.449 -264.484 -181.473 -484.602 PRESSAVG: 39555500 63.9211 11.2926 2.44387 11.2926 -80.329 23.2897 2.44387 23.2897 8.79954 GPRESSAVG: 39555500 63.2054 11.2095 1.32043 11.8352 -81.0959 23.3233 2.85384 22.6586 8.21822 TIMING: 39555500 CPU: 8403.57, 0.0096717/step Wall: 8403.57, 0.0096717/step, 28.06 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39555500 1968.9310 10560.3044 6874.9651 80.4694 -81371.2837 558.2810 0.0000 0.0000 24405.5034 -36922.8294 310.1483 -61328.3328 -36741.4633 310.2024 -304.1673 -291.7063 351516.9965 -2.5361 -3.2241 PRESSURE: 39556000 -150.217 -206.405 2.33425 -206.405 646.014 547.819 2.33425 547.819 104.766 GPRESSURE: 39556000 -186.373 -189.578 -48.4415 -256.627 780.493 362.249 85.3542 477.863 25.553 PRESSAVG: 39556000 9.457 60.6623 6.31106 60.6623 8.82073 19.7958 6.31106 19.7958 21.3224 GPRESSAVG: 39556000 10.5946 60.1562 6.58897 62.4483 8.5349 20.1571 6.23162 20.2145 21.8443 TIMING: 39556000 CPU: 8408.41, 0.00969273/step Wall: 8408.41, 0.00969273/step, 28.1197 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39556000 1903.2780 10417.2717 6889.6979 98.4210 -81526.4585 646.8436 0.0000 0.0000 24704.9252 -36866.0213 313.9534 -61570.9465 -36686.2237 310.7035 200.1876 206.5576 350727.8644 13.2001 13.6579 LDB: ============= START OF LOAD BALANCING ============== 8411.57 LDB: ============== END OF LOAD BALANCING =============== 8411.57 LDB: =============== DONE WITH MIGRATION ================ 8411.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8411.97 LDB: Largest compute 100 load 0.046009 is 13.9% of average load 0.330984 LDB: Average compute 0.012451 is 3.8% of average load 0.330984 LDB: TIME 8411.97 LOAD: AVG 0.330984 MAX 0.359587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8411.97 LOAD: AVG 0.330984 MAX 0.359587 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8411.98 LOAD: AVG 0.330984 MAX 0.350346 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8411.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8411.98 PRESSURE: 39556500 333.861 -19.9276 -178.285 -19.9276 124.807 -71.7552 -178.285 -71.7552 247.579 GPRESSURE: 39556500 212.072 40.6732 -230.7 132.112 188.16 -222.993 -72.8747 -61.0483 388.347 PRESSAVG: 39556500 17.8196 -9.8427 -0.815572 -9.8427 51.1919 16.0413 -0.815572 16.0413 -4.68164 GPRESSAVG: 39556500 17.6696 -10.9646 0.196437 -7.87891 52.4158 16.0227 -1.23942 17.6734 -5.70255 TIMING: 39556500 CPU: 8413.28, 0.00973398/step Wall: 8413.28, 0.00973398/step, 28.238 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39556500 1873.8794 10464.0269 6880.7459 89.7226 -81283.2732 678.1576 0.0000 0.0000 24403.6038 -36893.1371 310.1242 -61296.7408 -36713.4031 310.8905 235.4156 262.8599 351268.2052 21.4433 21.4610 PRESSURE: 39557000 440.586 122.404 11.2534 122.404 -225.002 -9.13667 11.2534 -9.13667 230.974 GPRESSURE: 39557000 357.698 5.58505 39.7325 6.16108 -149.529 2.90521 78.1695 49.7171 291.219 PRESSAVG: 39557000 39.2302 60.9759 -34.4246 60.9759 2.64264 -43.0215 -34.4246 -43.0215 34.884 GPRESSAVG: 39557000 39.7068 61.7873 -34.7775 60.2981 2.07384 -45.051 -36.7396 -42.9357 35.4801 TIMING: 39557000 CPU: 8418.22, 0.00987531/step Wall: 8418.22, 0.00987531/step, 28.6466 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39557000 1906.2399 10401.8271 6891.5882 84.5232 -81524.1530 754.1517 0.0000 0.0000 24309.2050 -37176.6179 308.9245 -61485.8229 -36999.4409 310.3039 148.8526 166.4625 350436.1568 25.5856 25.7536 PRESSURE: 39557500 371.357 51.4204 176.416 51.4204 -75.7877 121.005 176.416 121.005 -381.066 GPRESSURE: 39557500 263.087 189.103 289.579 4.67958 16.3572 199.559 263.087 54.3696 -266.364 PRESSAVG: 39557500 -17.9066 -6.30709 25.3811 -6.30709 38.6161 15.8389 25.3811 15.8389 -1.46066 GPRESSAVG: 39557500 -18.6863 -8.52225 24.7417 -5.86683 36.9879 16.495 27.6386 17.1357 -1.8326 TIMING: 39557500 CPU: 8423.13, 0.00982439/step Wall: 8423.13, 0.00982439/step, 28.4976 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39557500 1924.3511 10496.9361 6884.0202 96.1188 -81556.1841 800.8463 0.0000 0.0000 24410.5578 -36943.3537 310.2125 -61353.9116 -36777.1915 310.0268 -28.4992 4.3600 351230.4902 6.4163 5.4897 LDB: ============= START OF LOAD BALANCING ============== 8427.28 LDB: ============== END OF LOAD BALANCING =============== 8427.28 LDB: =============== DONE WITH MIGRATION ================ 8427.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8427.67 LDB: Largest compute 107 load 0.043864 is 13.3% of average load 0.328633 LDB: Average compute 0.012407 is 3.8% of average load 0.328633 LDB: TIME 8427.67 LOAD: AVG 0.328633 MAX 0.357292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8427.67 LOAD: AVG 0.328633 MAX 0.357292 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8427.68 LOAD: AVG 0.328633 MAX 0.347871 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8427.68 LDB: =============== DONE WITH MIGRATION ================ 8427.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 39558000 87.0664 27.203 -304.416 27.203 510.31 321.51 -304.416 321.51 389.47 GPRESSURE: 39558000 161.875 -1.85523 -314.89 36.7583 529.215 259.947 -487.7 433.512 313.919 PRESSAVG: 39558000 -77.5108 -7.30538 2.96854 -7.30538 31.4782 39.7883 2.96854 39.7883 13.3273 GPRESSAVG: 39558000 -78.5046 -5.2398 3.23158 -6.58399 31.4472 38.3827 2.7255 41.0286 13.7646 TIMING: 39558000 CPU: 8428.02, 0.00978977/step Wall: 8428.02, 0.00978977/step, 28.3958 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39558000 1980.8332 10336.8545 6843.1488 96.6996 -81650.3999 842.8005 0.0000 0.0000 24300.6685 -37249.3948 308.8161 -61550.0632 -37076.6923 309.9779 328.9487 335.0030 349844.5220 -10.9018 -11.0976 PRESSURE: 39558500 -520.362 92.6925 -94.2203 92.6925 24.0006 80.28 -94.2203 80.28 -489.359 GPRESSURE: 39558500 -423.214 114.805 -149.783 214.442 12.1327 203.173 32.1239 0.272356 -512.618 PRESSAVG: 39558500 -5.37599 26.3339 -13.8645 26.3339 61.4245 18.3521 -13.8645 18.3521 -18.3843 GPRESSAVG: 39558500 -4.90521 25.2937 -14.4439 26.1014 60.518 18.0587 -13.553 16.2296 -17.9601 TIMING: 39558500 CPU: 8432.93, 0.00980477/step Wall: 8432.93, 0.00980477/step, 28.4379 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39558500 1897.0750 10322.9233 6762.0769 98.2174 -81519.6033 575.7132 0.0000 0.0000 24386.8739 -37476.7236 309.9116 -61863.5975 -37308.1847 308.4869 -328.5732 -307.8998 349350.0243 12.5547 12.5509 PRESSURE: 39559000 -745.062 -181.934 -49.5121 -181.934 134.724 79.7841 -49.5121 79.7841 -362.182 GPRESSURE: 39559000 -619.21 9.7634 -50.4532 -136.499 77.1905 7.78495 81.9359 135.536 -388.976 PRESSAVG: 39559000 -38.8686 44.59 55.0485 44.59 36.5479 -49.0659 55.0485 -49.0659 -5.63402 GPRESSAVG: 39559000 -38.5383 45.5715 53.3439 43.2068 35.2656 -48.7612 56.9156 -49.1709 -5.53053 TIMING: 39559000 CPU: 8437.79, 0.00972092/step Wall: 8437.79, 0.00972091/step, 28.1934 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39559000 1918.2117 10394.7055 6859.1964 92.6715 -81368.5172 555.6771 0.0000 0.0000 24288.9600 -37259.0951 308.6673 -61548.0550 -37082.5868 309.2748 -324.1732 -310.3315 349451.2526 -2.6516 -2.9344 LDB: ============= START OF LOAD BALANCING ============== 8442.91 LDB: ============== END OF LOAD BALANCING =============== 8442.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8442.91 LDB: ============= START OF LOAD BALANCING ============== 8443.3 LDB: Largest compute 100 load 0.045663 is 13.9% of average load 0.329655 LDB: Average compute 0.012430 is 3.8% of average load 0.329655 LDB: TIME 8443.3 LOAD: AVG 0.329655 MAX 0.358247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8443.31 LOAD: AVG 0.329655 MAX 0.358247 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8443.31 LOAD: AVG 0.329655 MAX 0.349079 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8443.31 LDB: =============== DONE WITH MIGRATION ================ 8443.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 39559500 -38.9281 98.3617 72.7231 98.3617 128.511 201.577 72.7231 201.577 288.68 GPRESSURE: 39559500 -28.0449 201.4 91.1276 132.396 130.986 66.8236 66.458 227.848 302.005 PRESSAVG: 39559500 -41.4089 78.8587 17.665 78.8587 24.2964 18.7015 17.665 18.7015 -18.7497 GPRESSAVG: 39559500 -41.6203 78.8997 18.3081 79.9605 24.8979 17.7879 17.4381 19.4342 -18.4796 TIMING: 39559500 CPU: 8442.68, 0.00978858/step Wall: 8442.68, 0.00978858/step, 28.3882 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39559500 1905.5717 10429.7815 6850.0379 84.4976 -81476.8148 593.1369 0.0000 0.0000 24489.8538 -37123.9354 311.2202 -61613.7892 -36944.9168 309.1592 126.0876 134.9823 349339.6874 -11.9541 -11.7340 WRITING COORDINATES TO DCD FILE AT STEP 39560000 WRITING COORDINATES TO RESTART FILE AT STEP 39560000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39560000 50.6677 -9.86446 -135.546 -9.86446 -186.874 -296.532 -135.546 -296.532 -507.565 GPRESSURE: 39560000 48.7641 -29.282 58.601 -47.3548 -206.756 -194.504 -45.2026 -163.59 -405.433 PRESSAVG: 39560000 -4.38796 38.4051 36.8155 38.4051 -8.04506 -7.70941 36.8155 -7.70941 3.80731 GPRESSAVG: 39560000 -3.99687 38.5481 36.2913 38.5984 -7.82855 -7.30655 35.8535 -8.93475 3.561 TIMING: 39560000 CPU: 8447.54, 0.00971851/step Wall: 8447.54, 0.00971851/step, 28.1837 hours remaining, 3848.378906 MB of memory 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 1892.6915 10431.7000 6824.8534 100.2851 -81657.6504 753.0381 0.0000 0.0000 24273.0247 -37382.0576 308.4648 -61655.0823 -37208.3555 308.6591 -214.5904 -187.8084 351122.0552 -2.8752 -2.7548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39560000 WRITING VELOCITIES TO RESTART FILE AT STEP 39560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39560500 284.744 99.6196 -184.465 99.6196 331.257 94.5202 -184.465 94.5202 1050.13 GPRESSURE: 39560500 293.224 87.7806 -60.1799 -60.1573 417.418 182.502 -143.038 49.6354 984.839 PRESSAVG: 39560500 -33.0517 -32.5082 43.9692 -32.5082 36.9776 47.1335 43.9692 47.1335 16.406 GPRESSAVG: 39560500 -33.1813 -31.0407 42.8593 -33.0087 38.2562 47.8973 45.8473 48.9549 15.5148 TIMING: 39560500 CPU: 8452.4, 0.00972023/step Wall: 8452.4, 0.00972023/step, 28.1873 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39560500 1880.7525 10351.1923 6808.2712 83.4339 -81545.0472 848.7785 0.0000 0.0000 24107.1321 -37465.4866 306.3566 -61572.6187 -37285.0186 308.9845 555.3777 565.1602 350139.6069 6.7773 6.8632 LDB: ============= START OF LOAD BALANCING ============== 8458.46 LDB: ============== END OF LOAD BALANCING =============== 8458.46 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8458.47 LDB: ============= START OF LOAD BALANCING ============== 8458.86 LDB: Largest compute 77 load 0.041193 is 12.5% of average load 0.330557 LDB: Average compute 0.012484 is 3.8% of average load 0.330557 LDB: TIME 8458.86 LOAD: AVG 0.330557 MAX 0.363255 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8458.86 LOAD: AVG 0.330557 MAX 0.363255 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8458.87 LOAD: AVG 0.330557 MAX 0.350218 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8458.87 LDB: =============== DONE WITH MIGRATION ================ 8458.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 39561000 -84.2823 191.518 6.53328 191.518 -84.7935 117.99 6.53328 117.99 -6.91537 GPRESSURE: 39561000 -119.196 356.909 36.2541 56.7953 -103.584 169.7 -56.5606 -64.4965 133.902 PRESSAVG: 39561000 -31.9662 33.2051 3.68443 33.2051 42.0956 60.3496 3.68443 60.3496 5.74982 GPRESSAVG: 39561000 -33.2083 31.3369 4.10796 33.191 42.3753 61.1625 3.7141 58.822 5.89509 TIMING: 39561000 CPU: 8457.27, 0.00974394/step Wall: 8457.27, 0.00974395/step, 28.2547 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39561000 1924.5492 10315.0562 6887.6237 87.6598 -81498.8791 619.5236 0.0000 0.0000 24288.0772 -37376.3894 308.6560 -61664.4666 -37203.6952 308.5396 -58.6637 -29.6262 349375.4592 5.2931 5.0207 PRESSURE: 39561500 -293.23 303.949 -166.978 303.949 329.418 -0.916724 -166.978 -0.916724 -8.60012 GPRESSURE: 39561500 -225.528 234.409 -244.263 234.136 350.904 74.5598 -11.8548 -154.403 -100.918 PRESSAVG: 39561500 -13.9027 4.12046 40.9653 4.12046 -10.5595 -26.5896 40.9653 -26.5896 -16.0533 GPRESSAVG: 39561500 -12.3005 3.52999 39.6105 4.40482 -9.97655 -25.9473 41.103 -24.6938 -15.405 TIMING: 39561500 CPU: 8462.15, 0.00976295/step Wall: 8462.15, 0.00976295/step, 28.3085 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39561500 1872.5391 10421.1954 6861.5767 88.8399 -81631.5772 654.8176 0.0000 0.0000 24366.6445 -37365.9640 309.6545 -61732.6085 -37186.3085 308.7602 9.1961 8.1525 349737.0900 -13.5051 -12.5607 PRESSURE: 39562000 -492.204 -229.983 102.599 -229.983 -294.6 263.681 102.599 263.681 61.0555 GPRESSURE: 39562000 -313.908 -216.549 115.884 -165.457 -321.384 246.616 -14.287 51.906 -11.7247 PRESSAVG: 39562000 -20.5574 19.4294 78.0166 19.4294 12.1748 -8.14757 78.0166 -8.14757 -5.16161 GPRESSAVG: 39562000 -22.6118 18.2323 76.5891 19.5559 12.7766 -8.63667 77.4874 -7.6626 -4.6895 TIMING: 39562000 CPU: 8467.03, 0.00975861/step Wall: 8467.03, 0.00975861/step, 28.2945 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39562000 1934.9355 10361.6252 6879.0277 86.7899 -81137.8642 409.4745 0.0000 0.0000 24272.3338 -37193.6775 308.4560 -61466.0113 -37014.8802 309.2487 -241.9165 -215.6722 349952.2408 -4.5147 -4.8416 PRESSURE: 39562500 -385.536 -135.366 -85.6675 -135.366 -324.923 302.956 -85.6675 302.956 -60.1978 GPRESSURE: 39562500 -222.715 -148.322 -173.059 -120.574 -220.872 427.097 100.418 391.795 -192.621 PRESSAVG: 39562500 34.3337 10.9398 69.579 10.9398 -34.1115 29.9886 69.579 29.9886 2.96805 GPRESSAVG: 39562500 33.2917 10.4057 69.4316 11.5496 -33.4878 30.766 67.9089 29.8916 4.57937 TIMING: 39562500 CPU: 8471.91, 0.00974642/step Wall: 8471.91, 0.00974642/step, 28.2578 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39562500 1901.2492 10384.5119 6824.2306 89.4901 -81299.7520 442.8141 0.0000 0.0000 24472.3498 -37185.1064 310.9978 -61657.4561 -37020.2451 309.8156 -256.8858 -212.0695 350204.6873 1.0634 1.4611 LDB: ============= START OF LOAD BALANCING ============== 8474.09 LDB: ============== END OF LOAD BALANCING =============== 8474.09 LDB: =============== DONE WITH MIGRATION ================ 8474.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8474.48 LDB: Largest compute 107 load 0.042535 is 12.9% of average load 0.330242 LDB: Average compute 0.012481 is 3.8% of average load 0.330242 LDB: TIME 8474.48 LOAD: AVG 0.330242 MAX 0.353368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8474.48 LOAD: AVG 0.330242 MAX 0.353368 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8474.49 LOAD: AVG 0.330242 MAX 0.349705 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8474.49 LDB: =============== DONE WITH MIGRATION ================ 8474.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39563000 107.478 -225.321 51.1669 -225.321 -35.294 241.149 51.1669 241.149 -175.286 GPRESSURE: 39563000 128.232 -114.935 7.40583 -322.154 -97.518 190.057 151.359 141.228 -89.0967 PRESSAVG: 39563000 66.6035 27.5932 16.347 27.5932 18.9834 15.164 16.347 15.164 21.2433 GPRESSAVG: 39563000 65.4561 28.9113 15.2057 28.3845 18.9809 15.0835 14.9083 13.0983 20.6621 TIMING: 39563000 CPU: 8476.79, 0.00975983/step Wall: 8476.79, 0.00975983/step, 28.2954 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39563000 1896.1298 10497.2039 6856.2649 103.3456 -81424.6557 624.8670 0.0000 0.0000 24225.2316 -37221.6127 307.8574 -61446.8444 -37054.8850 309.6486 -34.3673 -19.4608 348369.9063 35.6101 35.0330 PRESSURE: 39563500 -419.252 48.3006 -23.5141 48.3006 208.308 -46.4293 -23.5141 -46.4293 59.4797 GPRESSURE: 39563500 -402.898 150.799 -25.0075 4.15041 264.687 -91.7752 91.2231 -125.294 67.1619 PRESSAVG: 39563500 -33.2942 24.6468 11.3605 24.6468 13.8878 -81.5894 11.3605 -81.5894 10.1156 GPRESSAVG: 39563500 -32.9385 24.4567 12.1313 22.9539 14.6535 -81.3794 11.0847 -78.2573 9.91106 TIMING: 39563500 CPU: 8481.7, 0.00982024/step Wall: 8481.7, 0.00982024/step, 28.4691 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39563500 1914.7432 10423.8176 6796.3083 92.6619 -81612.4363 647.5163 0.0000 0.0000 24339.2042 -37398.1848 309.3058 -61737.3890 -37224.9217 309.2787 -50.4883 -23.6831 348242.8775 -3.0969 -2.7913 PRESSURE: 39564000 436.535 79.5828 253.714 79.5828 -226.821 -100.09 253.714 -100.09 185.875 GPRESSURE: 39564000 593.874 169.165 229.171 68.4045 -372.795 22.6583 29.2038 -176.922 223.733 PRESSAVG: 39564000 7.58732 20.7595 -16.6712 20.7595 65.1901 -26.9167 -16.6712 -26.9167 13.9436 GPRESSAVG: 39564000 7.39929 20.6042 -16.6572 19.3467 64.749 -26.5013 -15.0292 -25.3024 13.2244 TIMING: 39564000 CPU: 8486.63, 0.00985986/step Wall: 8486.63, 0.00985986/step, 28.5826 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39564000 1884.8688 10357.6586 6855.0376 106.4535 -81641.4175 672.6081 0.0000 0.0000 24427.6664 -37337.1244 310.4300 -61764.7908 -37155.0557 308.6967 131.8631 148.2709 349747.8263 28.9070 28.4576 LDB: ============= START OF LOAD BALANCING ============== 8489.82 LDB: ============== END OF LOAD BALANCING =============== 8489.82 LDB: =============== DONE WITH MIGRATION ================ 8489.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8490.21 LDB: Largest compute 2527 load 0.044810 is 13.6% of average load 0.330479 LDB: Average compute 0.012518 is 3.8% of average load 0.330479 LDB: TIME 8490.22 LOAD: AVG 0.330479 MAX 0.357603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8490.22 LOAD: AVG 0.330479 MAX 0.357603 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8490.22 LOAD: AVG 0.330479 MAX 0.350003 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8490.22 LDB: =============== DONE WITH MIGRATION ================ 8490.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 39564500 174.454 308.215 7.13007 308.215 -70.6534 163.134 7.13007 163.134 -292.584 GPRESSURE: 39564500 157.932 143.467 135.14 267.723 34.7611 146.299 218.675 235.69 -325.202 PRESSAVG: 39564500 -36.2821 69.5152 -36.7853 69.5152 102.844 -38.608 -36.7853 -38.608 32.4611 GPRESSAVG: 39564500 -37.2085 69.3267 -38.3648 72.0004 102.045 -37.3023 -38.2268 -38.1369 30.8731 TIMING: 39564500 CPU: 8491.57, 0.0098932/step Wall: 8491.57, 0.0098932/step, 28.6779 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39564500 1943.1506 10514.9401 6862.6531 86.7712 -81460.5237 664.4717 0.0000 0.0000 24241.1718 -37147.3652 308.0600 -61388.5370 -36973.0816 310.1910 -62.9281 -44.1697 349120.7468 33.0075 31.9033 WRITING COORDINATES TO DCD FILE AT STEP 39565000 WRITING COORDINATES TO RESTART FILE AT STEP 39565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39565000 209.602 225.932 -76.6983 225.932 945.156 -132.337 -76.6983 -132.337 668.164 GPRESSURE: 39565000 251.023 224.733 -56.935 334.859 862.789 -69.307 -54.7347 -32.7131 760.576 PRESSAVG: 39565000 84.6888 77.8496 16.6846 77.8496 -91.7551 -4.3453 16.6846 -4.3453 -3.46724 GPRESSAVG: 39565000 83.2509 78.5048 15.5357 76.9742 -90.6184 -4.73175 17.2883 -3.08662 -3.89438 TIMING: 39565000 CPU: 8496.45, 0.00975204/step Wall: 8496.45, 0.00975204/step, 28.2674 hours remaining, 3848.378906 MB of memory 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 1863.0861 10495.8426 6804.5527 88.3251 -81575.9160 737.2577 0.0000 0.0000 24527.5170 -37059.3347 311.6989 -61586.8516 -36879.8843 310.5481 607.6407 624.7957 350053.7146 -3.5112 -3.7539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39565000 WRITING VELOCITIES TO RESTART FILE AT STEP 39565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39565500 434.572 -140.929 -81.4224 -140.929 196.502 161.152 -81.4224 161.152 706.726 GPRESSURE: 39565500 561.604 -157.871 -100.002 -311.361 289.96 93.6411 -268.271 250.245 567.989 PRESSAVG: 39565500 -50.9547 32.6941 -0.939632 32.6941 41.7552 30.2276 -0.939632 30.2276 22.9785 GPRESSAVG: 39565500 -49.8607 28.8275 1.14981 33.488 42.0848 29.4632 -0.574586 31.4612 23.5837 TIMING: 39565500 CPU: 8501.32, 0.00974631/step Wall: 8501.32, 0.00974631/step, 28.2494 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39565500 1904.6319 10405.2244 6832.4635 87.7743 -81478.9464 676.1550 0.0000 0.0000 24635.3710 -36937.3263 313.0695 -61572.6972 -36763.2842 310.0444 445.9335 473.1843 350458.9637 4.5930 5.2693 LDB: ============= START OF LOAD BALANCING ============== 8505.46 LDB: ============== END OF LOAD BALANCING =============== 8505.46 LDB: =============== DONE WITH MIGRATION ================ 8505.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8505.85 LDB: Largest compute 2527 load 0.043235 is 13.1% of average load 0.329474 LDB: Average compute 0.012441 is 3.8% of average load 0.329474 LDB: TIME 8505.86 LOAD: AVG 0.329474 MAX 0.358344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8505.86 LOAD: AVG 0.329474 MAX 0.358344 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8505.86 LOAD: AVG 0.329474 MAX 0.348858 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8505.86 LDB: =============== DONE WITH MIGRATION ================ 8505.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 39566000 -294.142 45.3164 -206.179 45.3164 -213.507 -330.574 -206.179 -330.574 258.656 GPRESSURE: 39566000 -286.766 91.4336 -143.902 75.2159 -113.528 -297.295 -172.575 -338.854 204.677 PRESSAVG: 39566000 24.3834 12.6653 33.4477 12.6653 -16.6128 -38.5249 33.4477 -38.5249 -6.53874 GPRESSAVG: 39566000 24.4113 14.3394 34.3492 12.4222 -17.2481 -37.9107 32.2531 -40.0127 -7.42669 TIMING: 39566000 CPU: 8506.21, 0.00978411/step Wall: 8506.21, 0.00978411/step, 28.3576 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39566000 1932.8016 10372.2811 6847.1403 85.6637 -81396.7134 702.2926 0.0000 0.0000 24360.4912 -37096.0428 309.5763 -61456.5339 -36919.6988 310.5072 -82.9977 -65.2057 351842.4087 0.4106 -0.0878 PRESSURE: 39566500 -210.912 8.67321 49.514 8.67321 391.607 441.748 49.514 441.748 -608.546 GPRESSURE: 39566500 -135.999 -137.883 -98.1736 114.997 346.436 370.337 96.0101 286.505 -614.324 PRESSAVG: 39566500 2.732 32.3018 18.3007 32.3018 -62.0814 -33.0137 18.3007 -33.0137 -4.06002 GPRESSAVG: 39566500 3.59311 31.3583 16.0123 33.9343 -60.7405 -36.2228 17.6891 -32.8633 -2.71165 TIMING: 39566500 CPU: 8511.09, 0.00976249/step Wall: 8511.09, 0.00976249/step, 28.2936 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39566500 1860.8558 10510.5091 6822.8977 93.6584 -81263.0964 465.0615 0.0000 0.0000 24269.0338 -37241.0802 308.4140 -61510.1140 -37071.2772 309.0516 -142.6169 -134.6289 351840.4496 -21.1365 -19.9530 PRESSURE: 39567000 -202.552 216.344 -200.204 216.344 290.938 -122.759 -200.204 -122.759 40.2802 GPRESSURE: 39567000 -88.3828 96.4327 -263.053 177.027 280.271 -72.5434 -214.566 18.6204 -35.6827 PRESSAVG: 39567000 32.9463 51.8383 42.1785 51.8383 -23.1796 -36.1232 42.1785 -36.1232 -5.62491 GPRESSAVG: 39567000 33.8795 51.9956 43.8019 52.2285 -24.3444 -36.7032 42.4111 -34.7359 -5.0699 TIMING: 39567000 CPU: 8516.05, 0.00990464/step Wall: 8516.05, 0.00990464/step, 28.7042 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39567000 1895.0470 10404.3774 6846.9701 82.3567 -81606.2336 744.4342 0.0000 0.0000 24549.6445 -37083.4037 311.9801 -61633.0482 -36902.7575 310.1346 42.8885 52.0684 350696.7143 1.3806 1.4884 LDB: ============= START OF LOAD BALANCING ============== 8521.17 LDB: ============== END OF LOAD BALANCING =============== 8521.17 LDB: =============== DONE WITH MIGRATION ================ 8521.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8521.57 LDB: Largest compute 100 load 0.047900 is 14.5% of average load 0.331311 LDB: Average compute 0.012477 is 3.8% of average load 0.331311 LDB: TIME 8521.57 LOAD: AVG 0.331311 MAX 0.357649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8521.57 LOAD: AVG 0.331311 MAX 0.357649 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8521.57 LOAD: AVG 0.331311 MAX 0.350388 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8521.57 LDB: =============== DONE WITH MIGRATION ================ 8521.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 39567500 63.3927 -265.164 -162.853 -265.164 -567.016 -26.8437 -162.853 -26.8437 193.809 GPRESSURE: 39567500 -81.0755 -246.815 -299.32 -16.7477 -332.356 0.119698 100.826 58.1839 228.119 PRESSAVG: 39567500 39.1017 32.1362 -23.661 32.1362 15.1393 -54.7158 -23.661 -54.7158 -1.71812 GPRESSAVG: 39567500 38.9245 32.6491 -22.0787 32.8422 14.5333 -53.5338 -23.5717 -55.994 -0.194949 TIMING: 39567500 CPU: 8520.95, 0.00980693/step Wall: 8520.95, 0.00980693/step, 28.4197 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39567500 1921.9900 10471.1005 6862.7188 82.4771 -81503.4328 650.4293 0.0000 0.0000 24380.3566 -37134.3604 309.8287 -61514.7170 -36952.4561 310.5686 -103.2714 -61.7709 350738.8307 17.5076 17.7543 PRESSURE: 39568000 -259.089 -31.1272 672.098 -31.1272 143.697 -62.8442 672.098 -62.8442 153.564 GPRESSURE: 39568000 -214.519 107.495 580.603 -204.039 187.672 -4.39909 429.962 -184.472 114.605 PRESSAVG: 39568000 -9.57193 25.6327 2.82716 25.6327 -2.94492 9.84721 2.82716 9.84721 23.7446 GPRESSAVG: 39568000 -8.83295 25.061 2.52136 24.5683 -3.24027 8.96857 1.7374 8.39447 23.7297 TIMING: 39568000 CPU: 8525.83, 0.00975279/step Wall: 8525.83, 0.00975279/step, 28.2614 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39568000 1855.2878 10299.8646 6845.4450 79.2357 -81382.3681 604.9796 0.0000 0.0000 24393.5872 -37303.9682 309.9969 -61697.5554 -37116.3992 308.5238 12.7241 29.2524 349397.9765 3.7426 3.8855 PRESSURE: 39568500 -74.4574 114.408 -605.365 114.408 193.027 -124.29 -605.365 -124.29 -933.866 GPRESSURE: 39568500 -13.5808 43.2534 -685.091 140.19 179.815 -223.932 -587.89 -114.343 -978.202 PRESSAVG: 39568500 30.2866 67.5769 20.4307 67.5769 -11.68 -45.2837 20.4307 -45.2837 -11.1295 GPRESSAVG: 39568500 31.1656 69.2354 19.426 68.0491 -10.6307 -45.1146 21.7231 -43.1537 -9.28058 TIMING: 39568500 CPU: 8530.72, 0.00978349/step Wall: 8530.72, 0.00978348/step, 28.349 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39568500 1918.3473 10580.3527 6870.2662 80.2034 -81723.7077 728.3777 0.0000 0.0000 24630.8200 -36915.3403 313.0117 -61546.1603 -36734.6101 310.1953 -271.7655 -270.6557 350712.9712 2.4924 3.7514 LDB: ============= START OF LOAD BALANCING ============== 8536.79 LDB: ============== END OF LOAD BALANCING =============== 8536.79 LDB: =============== DONE WITH MIGRATION ================ 8536.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8537.18 LDB: Largest compute 100 load 0.043890 is 13.3% of average load 0.329248 LDB: Average compute 0.012409 is 3.8% of average load 0.329248 LDB: TIME 8537.18 LOAD: AVG 0.329248 MAX 0.352561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8537.19 LOAD: AVG 0.329248 MAX 0.352561 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8537.19 LOAD: AVG 0.329248 MAX 0.348518 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8537.19 LDB: =============== DONE WITH MIGRATION ================ 8537.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39569000 -51.2458 -659.501 -28.3927 -659.501 30.3798 53.773 -28.3927 53.773 -389.239 GPRESSURE: 39569000 33.1999 -594.125 -11.6094 -568.96 27.6259 -110.623 -187.946 70.1953 -448.263 PRESSAVG: 39569000 -9.26459 21.527 64.3832 21.527 17.3286 -15.024 64.3832 -15.024 -5.92453 GPRESSAVG: 39569000 -7.83793 24.2001 64.6697 20.1298 16.1608 -15.5032 64.6304 -15.8103 -5.6175 TIMING: 39569000 CPU: 8535.58, 0.0097296/step Wall: 8535.58, 0.0097296/step, 28.1915 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39569000 1916.3333 10422.2403 6809.1208 90.9502 -81223.6745 455.3342 0.0000 0.0000 24609.1572 -36920.5386 312.7364 -61529.6958 -36729.1238 310.8060 -136.7016 -129.1457 351176.8298 0.7131 0.9018 PRESSURE: 39569500 -409.583 -125.737 1.52689 -125.737 -325.424 -307.989 1.52689 -307.989 -301.393 GPRESSURE: 39569500 -482.298 -200.665 22.1439 -61.3628 -270.684 -279.467 22.0046 -353.466 -198.793 PRESSAVG: 39569500 -57.2018 19.0851 -4.2062 19.0851 34.9023 -15.0531 -4.2062 -15.0531 26.4915 GPRESSAVG: 39569500 -57.951 18.4405 -2.71578 21.1387 35.2815 -16.1986 -2.03567 -17.2205 27.3164 TIMING: 39569500 CPU: 8540.45, 0.0097422/step Wall: 8540.45, 0.0097422/step, 28.2267 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39569500 1962.3839 10378.6264 6805.5949 91.6097 -81334.7402 493.1749 0.0000 0.0000 24415.4572 -37187.8931 310.2748 -61603.3503 -37010.9129 309.6792 -345.4668 -317.2583 352148.4379 1.3973 1.5490 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 -36.9839 -308.32 -25.6737 -308.32 -508.752 192.933 -25.6737 192.933 -149.195 GPRESSURE: 39570000 13.6374 -277.06 106.533 -163.077 -510.01 76.8055 -144.717 314.195 -88.7749 PRESSAVG: 39570000 40.4978 31.1016 3.86075 31.1016 -41.3258 13.1173 3.86075 13.1173 -27.6908 GPRESSAVG: 39570000 40.3209 30.48 3.94252 30.862 -42.4704 14.2901 2.4176 12.9632 -28.4559 TIMING: 39570000 CPU: 8545.31, 0.00970982/step Wall: 8545.31, 0.00970982/step, 28.1315 hours remaining, 3848.378906 MB of memory 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 1899.1932 10343.1231 6829.6536 103.9463 -81170.1716 298.9261 0.0000 0.0000 24553.2039 -37142.1253 312.0253 -61695.3293 -36954.6394 310.3339 -231.6435 -195.0490 350384.7303 -9.5063 -10.2018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39570000 PRESSURE: 39570500 -414.251 -131.03 162.281 -131.03 -371.429 -119.004 162.281 -119.004 345.211 GPRESSURE: 39570500 -281.508 -164.079 163.808 21.4995 -290.492 -84.3337 240.909 -206.355 295.927 PRESSAVG: 39570500 41.9112 99.9703 -14.4837 99.9703 4.00455 32.0202 -14.4837 32.0202 -8.89334 GPRESSAVG: 39570500 40.1941 100.035 -13.8773 100.757 3.35535 30.9817 -16.2564 30.3737 -10.2676 TIMING: 39570500 CPU: 8550.16, 0.0097061/step Wall: 8550.16, 0.0097061/step, 28.1194 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39570500 1908.3168 10481.6041 6907.3883 104.4580 -81244.4993 551.9788 0.0000 0.0000 24421.7075 -36869.0459 310.3542 -61290.7534 -36697.5855 310.7072 -146.8230 -92.0244 351125.9668 12.3408 11.0939 LDB: ============= START OF LOAD BALANCING ============== 8552.36 LDB: ============== END OF LOAD BALANCING =============== 8552.36 LDB: =============== DONE WITH MIGRATION ================ 8552.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8552.75 LDB: Largest compute 100 load 0.044893 is 13.6% of average load 0.328885 LDB: Average compute 0.012428 is 3.8% of average load 0.328885 LDB: TIME 8552.75 LOAD: AVG 0.328885 MAX 0.358552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8552.75 LOAD: AVG 0.328885 MAX 0.358552 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8552.75 LOAD: AVG 0.328885 MAX 0.348283 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8552.76 LDB: =============== DONE WITH MIGRATION ================ 8552.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39571000 164.906 192.068 200.677 192.068 208.994 126.517 200.677 126.517 -161.375 GPRESSURE: 39571000 198.184 231.878 164.195 142.566 187.14 110.267 95.7625 -14.8909 -82.369 PRESSAVG: 39571000 -32.0553 51.3478 -10.8207 51.3478 19.9716 -28.6068 -10.8207 -28.6068 1.79384 GPRESSAVG: 39571000 -33.0411 50.1366 -10.4685 49.5456 20.5552 -28.6644 -9.48902 -28.4295 2.6366 TIMING: 39571000 CPU: 8555.05, 0.00977428/step Wall: 8555.05, 0.00977428/step, 28.3156 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39571000 1916.0199 10437.4344 6826.4364 82.7726 -81450.1618 696.4820 0.0000 0.0000 24393.6695 -37097.3471 309.9979 -61491.0166 -36914.8219 310.0642 70.8415 100.9850 350789.5283 -3.4299 -3.2831 PRESSURE: 39571500 -304.785 -255.497 723.84 -255.497 9.19162 -265.76 723.84 -265.76 -233.596 GPRESSURE: 39571500 -204.75 -174.222 740.472 -328.53 -57.2818 -280.285 530.478 -327.624 -230.308 PRESSAVG: 39571500 -30.8713 35.4945 -11.8845 35.4945 1.38004 -21.7744 -11.8845 -21.7744 -13.8459 GPRESSAVG: 39571500 -29.9107 35.8678 -12.5761 36.584 1.72015 -22.819 -12.5305 -23.4777 -13.2476 TIMING: 39571500 CPU: 8559.91, 0.00972318/step Wall: 8559.91, 0.00972318/step, 28.1662 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39571500 1883.9776 10520.1327 6823.3057 101.0276 -81196.1602 454.5736 0.0000 0.0000 24361.4656 -37051.6774 309.5887 -61413.1431 -36877.9546 310.5920 -176.3965 -164.1133 350620.0953 -14.4457 -13.8127 PRESSURE: 39572000 -105.268 185.571 -24.5748 185.571 853.063 -132.879 -24.5748 -132.879 -69.7138 GPRESSURE: 39572000 -22.6477 81.3055 64.2139 266.426 600.823 -88.2627 -219.624 -50.5976 105.841 PRESSAVG: 39572000 -66.9453 71.9559 -23.1635 71.9559 67.5857 -66.7929 -23.1635 -66.7929 24.6956 GPRESSAVG: 39572000 -67.6464 73.6863 -23.9319 72.214 69.8146 -66.8226 -22.4741 -67.1161 25.2547 TIMING: 39572000 CPU: 8564.81, 0.0097911/step Wall: 8564.81, 0.00979109/step, 28.3615 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39572000 1961.3440 10303.6633 6832.5483 87.0049 -81539.1787 700.3286 0.0000 0.0000 24525.5386 -37128.7510 311.6737 -61654.2896 -36959.6448 309.9885 226.0269 228.0053 350568.0343 8.4453 9.1409 LDB: ============= START OF LOAD BALANCING ============== 8567.97 LDB: ============== END OF LOAD BALANCING =============== 8567.97 LDB: =============== DONE WITH MIGRATION ================ 8567.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8568.36 LDB: Largest compute 100 load 0.042988 is 13.1% of average load 0.329351 LDB: Average compute 0.012440 is 3.8% of average load 0.329351 LDB: TIME 8568.37 LOAD: AVG 0.329351 MAX 0.355022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8568.37 LOAD: AVG 0.329351 MAX 0.355022 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8568.37 LOAD: AVG 0.329351 MAX 0.34877 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8568.37 LDB: =============== DONE WITH MIGRATION ================ 8568.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 39572500 -286.471 -98.9407 -396.845 -98.9407 -225.214 264.909 -396.845 264.909 53.7001 GPRESSURE: 39572500 -250.717 38.4151 -194.912 -69.5649 -127.394 178.707 -426.791 262.502 56.236 PRESSAVG: 39572500 8.1791 51.4261 -4.68367 51.4261 -57.9591 -50.6292 -4.68367 -50.6292 11.8603 GPRESSAVG: 39572500 8.09204 51.6763 -4.13946 51.0236 -56.3842 -51.5143 -5.72141 -51.7031 12.13 TIMING: 39572500 CPU: 8569.67, 0.00972617/step Wall: 8569.67, 0.00972617/step, 28.1721 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39572500 1878.8170 10455.9175 6848.3913 87.1537 -81422.7228 685.0225 0.0000 0.0000 24344.7247 -37122.6960 309.3759 -61467.4207 -36946.1278 309.6264 -152.6618 -107.2915 350289.3024 -12.6399 -12.0541 PRESSURE: 39573000 330.709 268.737 -87.9742 268.737 108.478 25.0568 -87.9742 25.0568 335.381 GPRESSURE: 39573000 388.693 166.987 -227.646 212.33 80.3197 -65.8952 -57.2469 -8.24772 396.776 PRESSAVG: 39573000 24.2414 14.0195 -16.6478 14.0195 -68.8124 -4.48622 -16.6478 -4.48622 1.78056 GPRESSAVG: 39573000 25.3627 13.7632 -17.5964 14.3825 -68.1358 -6.3059 -17.8787 -5.71999 3.83845 TIMING: 39573000 CPU: 8574.51, 0.00968788/step Wall: 8574.51, 0.00968788/step, 28.0599 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39573000 1865.9682 10214.7858 6854.9993 92.7750 -81317.5268 579.0181 0.0000 0.0000 24408.1568 -37301.8236 310.1820 -61709.9804 -37128.5759 309.5592 258.1891 288.5963 350785.4474 -14.2635 -12.9782 PRESSURE: 39573500 225.819 -103.401 118.681 -103.401 41.3719 59.7615 118.681 59.7615 767.766 GPRESSURE: 39573500 356.919 -151.694 18.653 -116.866 81.5725 140.997 97.1592 100.43 630.489 PRESSAVG: 39573500 -14.8092 75.7138 -9.60734 75.7138 15.1983 -59.8236 -9.60734 -59.8236 -24.2983 GPRESSAVG: 39573500 -15.4554 76.8585 -8.43927 73.8221 16.7518 -59.2709 -9.30182 -57.8804 -25.3647 TIMING: 39573500 CPU: 8579.39, 0.00974809/step Wall: 8579.39, 0.00974809/step, 28.2329 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39573500 1853.0767 10410.5292 6869.1108 95.3972 -81489.9066 610.1122 0.0000 0.0000 24312.7718 -37338.9086 308.9699 -61651.6804 -37172.8404 309.9302 344.9856 356.3270 349626.0000 -7.9697 -8.0228 LDB: ============= START OF LOAD BALANCING ============== 8583.54 LDB: ============== END OF LOAD BALANCING =============== 8583.54 LDB: =============== DONE WITH MIGRATION ================ 8583.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8583.92 LDB: Largest compute 2463 load 0.044556 is 13.5% of average load 0.329302 LDB: Average compute 0.012468 is 3.8% of average load 0.329302 LDB: TIME 8583.93 LOAD: AVG 0.329302 MAX 0.361888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8583.93 LOAD: AVG 0.329302 MAX 0.361888 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8583.93 LOAD: AVG 0.329302 MAX 0.348538 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8583.93 LDB: =============== DONE WITH MIGRATION ================ 8583.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 39574000 -191.583 134.779 -77.221 134.779 -90.2576 40.4326 -77.221 40.4326 -187.757 GPRESSURE: 39574000 77.1332 239.268 -104.651 272.895 -185.591 -122.512 107.128 130.999 -282.942 PRESSAVG: 39574000 28.9098 24.4259 -13.2315 24.4259 1.89204 -18.8647 -13.2315 -18.8647 23.2773 GPRESSAVG: 39574000 25.6539 24.8112 -11.6091 25.0633 1.35044 -18.6155 -11.5707 -18.9654 22.6447 TIMING: 39574000 CPU: 8584.27, 0.00976177/step Wall: 8584.27, 0.00976177/step, 28.2712 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39574000 1909.7427 10585.5901 6877.4398 89.1634 -81646.3041 743.6193 0.0000 0.0000 24333.6033 -37107.1455 309.2346 -61440.7488 -36937.0495 309.6448 -156.5324 -130.4668 349781.0472 18.0264 16.5497 PRESSURE: 39574500 -6.94901 -123.27 247.074 -123.27 -123.718 -67.322 247.074 -67.322 153.571 GPRESSURE: 39574500 104.976 -108.9 197.92 -72.4074 -209.259 -78.5766 266.052 27.93 169.603 PRESSAVG: 39574500 14.4212 63.7028 39.6246 63.7028 25.3302 -6.07796 39.6246 -6.07796 -4.43899 GPRESSAVG: 39574500 14.5397 63.6496 38.427 61.6487 23.9366 -4.60505 39.5565 -5.90321 -3.27803 TIMING: 39574500 CPU: 8589.12, 0.0097062/step Wall: 8589.12, 0.0097062/step, 28.1089 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39574500 1892.1801 10386.1368 6805.8420 79.7239 -81444.8861 572.3753 0.0000 0.0000 24464.0058 -37244.6222 310.8918 -61708.6280 -37059.2122 309.8412 7.6347 21.7731 349841.9291 11.7708 11.7327 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 489.543 84.5593 379.675 84.5593 -294.981 -43.7309 379.675 -43.7309 123.94 GPRESSURE: 39575000 451.68 218.444 250.445 22.8716 -373.305 -137.718 410.866 25.616 290.959 PRESSAVG: 39575000 45.3988 13.6693 0.580415 13.6693 -81.3404 -36.7598 0.580415 -36.7598 -25.9557 GPRESSAVG: 39575000 46.7344 14.9748 2.6566 13.5394 -81.0917 -37.8066 3.06071 -37.1646 -26.4786 TIMING: 39575000 CPU: 8593.99, 0.00974478/step Wall: 8593.99, 0.00974478/step, 28.2193 hours remaining, 3848.378906 MB of memory 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 1887.6440 10442.1311 6839.1509 88.8264 -81394.5803 620.7770 0.0000 0.0000 24259.2209 -37256.8300 308.2893 -61516.0509 -37085.8606 308.5685 106.1674 123.1113 349965.2507 -20.6324 -20.2786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39575000 LDB: ============= START OF LOAD BALANCING ============== 8599.08 LDB: ============== END OF LOAD BALANCING =============== 8599.08 LDB: =============== DONE WITH MIGRATION ================ 8599.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8599.48 LDB: Largest compute 100 load 0.045357 is 13.8% of average load 0.329772 LDB: Average compute 0.012438 is 3.8% of average load 0.329772 LDB: TIME 8599.48 LOAD: AVG 0.329772 MAX 0.370381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8599.48 LOAD: AVG 0.329772 MAX 0.370381 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8599.48 LOAD: AVG 0.329772 MAX 0.349259 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8599.48 LDB: =============== DONE WITH MIGRATION ================ 8599.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39575500 40.3392 121.519 171.714 121.519 -223.287 -90.6177 171.714 -90.6177 -112.114 GPRESSURE: 39575500 68.6722 155.74 332.708 -64.9421 -302.088 -77.0339 160.253 -99.0118 42.9567 PRESSAVG: 39575500 -0.0292118 50.3367 9.32524 50.3367 -24.8276 -119.213 9.32524 -119.213 21.8978 GPRESSAVG: 39575500 0.180443 49.7844 11.1769 50.2823 -24.4053 -118.353 10.1656 -118.679 21.1802 TIMING: 39575500 CPU: 8598.85, 0.00970951/step Wall: 8598.85, 0.00970951/step, 28.1158 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39575500 1942.1775 10526.2793 6917.3687 79.2943 -81213.6952 436.3251 0.0000 0.0000 24375.5030 -36936.7472 309.7671 -61312.2503 -36760.9317 310.1696 -98.3539 -63.4864 350468.4942 -0.9863 -1.0149 PRESSURE: 39576000 -81.3468 94.5098 157.901 94.5098 -152.309 -372.519 157.901 -372.519 -542.565 GPRESSURE: 39576000 -64.6747 53.307 -1.19612 114.722 14.2494 -377.032 118.702 -224.043 -668.616 PRESSAVG: 39576000 12.1492 -30.2883 -62.3264 -30.2883 -56.5759 -28.0549 -62.3264 -28.0549 -2.30229 GPRESSAVG: 39576000 14.8407 -31.3807 -63.3682 -31.1973 -58.2828 -28.4864 -64.3226 -27.7195 -3.73162 TIMING: 39576000 CPU: 8603.7, 0.00970695/step Wall: 8603.7, 0.00970695/step, 28.107 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39576000 1939.2072 10445.8133 6868.0349 87.0169 -81268.8293 615.3432 0.0000 0.0000 24412.6085 -36900.8054 310.2386 -61313.4139 -36735.0042 310.9760 -258.7403 -239.6804 352372.6771 -15.5763 -15.7246 PRESSURE: 39576500 334.577 84.4167 14.1017 84.4167 44.0137 -111.319 14.1017 -111.319 -154.277 GPRESSURE: 39576500 246.42 258.147 49.095 32.6095 80.9299 -147.49 37.9577 -0.633959 -129.078 PRESSAVG: 39576500 29.7777 18.6181 37.1255 18.6181 20.2646 -58.3517 37.1255 -58.3517 -7.56428 GPRESSAVG: 39576500 28.3836 21.5468 35.7879 19.8835 19.8826 -58.433 36.9355 -58.8662 -8.77827 TIMING: 39576500 CPU: 8608.53, 0.00966166/step Wall: 8608.53, 0.00966166/step, 27.9745 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39576500 1898.9977 10435.9054 6862.5732 82.8707 -81079.1110 467.3379 0.0000 0.0000 24747.4798 -36583.9463 314.4942 -61331.4262 -36393.9500 311.6186 74.7713 66.0905 350241.9117 14.1594 13.1627 LDB: ============= START OF LOAD BALANCING ============== 8614.58 LDB: ============== END OF LOAD BALANCING =============== 8614.58 LDB: =============== DONE WITH MIGRATION ================ 8614.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8614.97 LDB: Largest compute 100 load 0.046560 is 14.2% of average load 0.328648 LDB: Average compute 0.012398 is 3.8% of average load 0.328648 LDB: TIME 8614.97 LOAD: AVG 0.328648 MAX 0.354328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8614.98 LOAD: AVG 0.328648 MAX 0.354328 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8614.98 LOAD: AVG 0.328648 MAX 0.34738 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8614.98 LDB: =============== DONE WITH MIGRATION ================ 8614.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 39577000 76.0121 173.364 -181.776 173.364 134.971 127.392 -181.776 127.392 387.353 GPRESSURE: 39577000 153.309 148.631 -226.781 88.7993 46.2908 12.9156 -226.357 109.516 451.532 PRESSAVG: 39577000 -12.2134 27.4341 16.8837 27.4341 -46.7297 -60.0221 16.8837 -60.0221 -15.0402 GPRESSAVG: 39577000 -10.7292 25.2607 16.7249 27.053 -47.0705 -59.2097 16.0013 -61.3054 -16.9265 TIMING: 39577000 CPU: 8613.38, 0.00969069/step Wall: 8613.38, 0.00969069/step, 28.0573 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39577000 1895.1008 10385.0469 6847.4324 84.5607 -81322.4669 790.2854 0.0000 0.0000 24500.6518 -36819.3890 311.3575 -61320.0408 -36642.0534 310.5391 199.4454 217.0438 350528.0300 -24.6611 -24.9088 PRESSURE: 39577500 -355.305 28.0903 -257.801 28.0903 63.0141 12.3283 -257.801 12.3283 279.4 GPRESSURE: 39577500 -248.658 126.371 -397.979 -36.8049 194.942 20.6189 -59.4899 134.605 158.178 PRESSAVG: 39577500 44.5347 -4.1995 18.8489 -4.1995 -22.8096 4.36634 18.8489 4.36634 14.9543 GPRESSAVG: 39577500 45.2075 -4.55175 17.7678 -4.11887 -21.4086 3.81814 19.1635 3.38271 15.7003 TIMING: 39577500 CPU: 8618.2, 0.00964957/step Wall: 8618.2, 0.00964957/step, 27.9369 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39577500 1960.0502 10540.6525 6907.1928 96.7289 -81409.0302 769.2304 0.0000 0.0000 24432.0334 -36703.1420 310.4855 -61135.1754 -36529.7570 311.7635 -4.2968 34.8206 351307.1503 12.2264 13.1664 PRESSURE: 39578000 -491.225 198.902 237.569 198.902 -289.426 118.274 237.569 118.274 -14.7225 GPRESSURE: 39578000 -355.724 259.768 229.385 319.308 -299.398 -99.4893 182.331 90.4921 -82.7998 PRESSAVG: 39578000 14.4631 -31.8909 -13.8371 -31.8909 -16.1682 -77.0247 -13.8371 -77.0247 -11.8282 GPRESSAVG: 39578000 15.09 -33.111 -14.0669 -31.5489 -17.9869 -78.372 -13.1244 -76.7011 -12.7305 TIMING: 39578000 CPU: 8623.02, 0.00963112/step Wall: 8623.02, 0.00963112/step, 27.8821 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39578000 1899.3648 10548.9824 6876.8863 81.5483 -81304.6834 646.8681 0.0000 0.0000 24362.6296 -36888.4039 309.6035 -61251.0334 -36714.5179 311.3723 -265.1247 -245.9739 351692.2715 -4.5111 -5.2091 PRESSURE: 39578500 -452.291 -26.2683 331.799 -26.2683 91.2171 -48.9341 331.799 -48.9341 -53.7018 GPRESSURE: 39578500 -456.478 119.26 309.099 -85.9829 -9.51983 -73.7781 355.772 -154.293 87.8612 PRESSAVG: 39578500 -39.7361 18.9794 43.7685 18.9794 -4.37851 -11.9825 43.7685 -11.9825 31.1352 GPRESSAVG: 39578500 -40.753 20.5047 45.2758 18.3467 -4.51926 -11.7645 43.3464 -13.6005 32.9779 TIMING: 39578500 CPU: 8627.88, 0.00971599/step Wall: 8627.88, 0.00971599/step, 28.1264 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39578500 1903.2887 10430.2949 6956.1824 96.4151 -81227.3255 570.6490 0.0000 0.0000 24422.4585 -36848.0369 310.3638 -61270.4954 -36676.9415 311.3183 -138.2585 -126.0456 350798.6717 -4.3265 -4.0981 LDB: ============= START OF LOAD BALANCING ============== 8630.07 LDB: ============== END OF LOAD BALANCING =============== 8630.07 LDB: =============== DONE WITH MIGRATION ================ 8630.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8630.46 LDB: Largest compute 100 load 0.044598 is 13.5% of average load 0.331253 LDB: Average compute 0.012467 is 3.8% of average load 0.331253 LDB: TIME 8630.47 LOAD: AVG 0.331253 MAX 0.37239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8630.47 LOAD: AVG 0.331253 MAX 0.37239 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8630.47 LOAD: AVG 0.331253 MAX 0.350807 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8630.47 LDB: =============== DONE WITH MIGRATION ================ 8630.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 39579000 7.1137 -132.554 265.9 -132.554 138.918 216.012 265.9 216.012 53.3334 GPRESSURE: 39579000 121.973 15.9427 115.9 -73.199 55.5644 133.527 85.6887 226.145 84.2404 PRESSAVG: 39579000 -37.9973 42.6777 0.5046 42.6777 62.9134 -12.551 0.5046 -12.551 10.469 GPRESSAVG: 39579000 -38.9205 41.0834 0.340957 43.9377 64.1022 -13.7744 -0.480758 -10.6794 7.7804 TIMING: 39579000 CPU: 8632.75, 0.00974171/step Wall: 8632.75, 0.00974171/step, 28.1995 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39579000 1872.1415 10392.6932 6857.9425 86.1540 -81176.6089 501.7710 0.0000 0.0000 24396.6724 -37069.2344 310.0361 -61465.9068 -36893.2912 310.4871 66.4550 87.2594 350995.1151 11.7950 10.9874 PRESSURE: 39579500 -174.672 104.076 -261.606 104.076 -203.141 -209.199 -261.606 -209.199 -383.129 GPRESSURE: 39579500 -13.9771 106.662 -424.785 75.2631 -259.447 -243.193 -85.0708 -96.7033 -323.819 PRESSAVG: 39579500 -36.7661 -13.6951 24.8672 -13.6951 21.2012 -2.74307 24.8672 -2.74307 6.0928 GPRESSAVG: 39579500 -36.5392 -13.7557 23.3268 -12.9634 20.2143 -1.3538 25.5709 -2.92444 5.97416 TIMING: 39579500 CPU: 8637.6, 0.00970985/step Wall: 8637.6, 0.00970985/step, 28.106 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39579500 1903.4621 10428.4878 6885.0138 76.6371 -81087.7123 502.2482 0.0000 0.0000 24417.3230 -36874.5404 310.2985 -61291.8633 -36679.1945 311.4928 -253.6473 -199.0811 351945.2961 -3.1574 -3.4502 PRESSURE: 39580000 -793.68 -209.938 245.266 -209.938 260.863 67.7671 245.266 67.7671 -988.797 GPRESSURE: 39580000 -708.227 -358.09 111.385 -213.226 204.653 33.0404 166.32 -32.9161 -941.001 PRESSAVG: 39580000 -76.7897 -50.3408 -25.8926 -50.3408 -24.8177 -18.3472 -25.8926 -18.3472 9.94119 GPRESSAVG: 39580000 -77.1275 -52.9185 -25.0488 -51.0251 -24.429 -16.0221 -27.7979 -16.8587 10.0529 TIMING: 39580000 CPU: 8642.42, 0.00963576/step Wall: 8642.42, 0.00963576/step, 27.8902 hours remaining, 3848.378906 MB of memory 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 1920.7345 10398.4561 6878.1396 100.0537 -81511.6456 781.2623 0.0000 0.0000 24180.6557 -37252.3437 307.2909 -61432.9994 -37081.9508 310.4931 -507.2048 -481.5250 352085.3223 -30.5554 -30.5012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39580000 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 LDB: ============= START OF LOAD BALANCING ============== 8645.59 LDB: ============== END OF LOAD BALANCING =============== 8645.59 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8645.6 LDB: ============= START OF LOAD BALANCING ============== 8645.98 LDB: Largest compute 77 load 0.041994 is 12.8% of average load 0.328157 LDB: Average compute 0.012404 is 3.8% of average load 0.328157 LDB: TIME 8645.98 LOAD: AVG 0.328157 MAX 0.365637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8645.99 LOAD: AVG 0.328157 MAX 0.365637 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8645.99 LOAD: AVG 0.328157 MAX 0.347682 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8645.99 LDB: =============== DONE WITH MIGRATION ================ 8645.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39580500 426.616 311.024 -64.6585 311.024 393.55 264.651 -64.6585 264.651 338.858 GPRESSURE: 39580500 421.563 338.03 -130.416 226.76 447.444 121.807 -48.4403 -42.2582 353.128 PRESSAVG: 39580500 -41.2879 52.8136 34.0932 52.8136 79.2122 -16.1877 34.0932 -16.1877 -2.83312 GPRESSAVG: 39580500 -41.7896 52.2737 33.3408 52.1138 77.2209 -16.5739 35.3702 -18.3881 -1.86721 TIMING: 39580500 CPU: 8647.28, 0.00970901/step Wall: 8647.28, 0.00970901/step, 28.1008 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39580500 1881.2366 10269.9171 6852.0968 94.8338 -81258.8806 662.3749 0.0000 0.0000 24402.8129 -37095.6085 310.1141 -61498.4214 -36919.9046 309.2144 386.3415 407.3784 350845.4710 11.6971 11.1880 PRESSURE: 39581000 -272.149 136.915 -232.731 136.915 -244.362 118.92 -232.731 118.92 -242.698 GPRESSURE: 39581000 -87.1955 170.58 -274.203 45.2319 -264.726 43.9862 -295.781 -133.606 -347.047 PRESSAVG: 39581000 9.14511 108.262 56.1926 108.262 19.055 22.3172 56.1926 22.3172 -16.818 GPRESSAVG: 39581000 9.70769 107.674 56.1388 107.505 19.6186 21.9824 57.1365 23.5982 -18.25 TIMING: 39581000 CPU: 8652.08, 0.00960307/step Wall: 8652.08, 0.00960307/step, 27.7929 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39581000 1940.5956 10327.7348 6901.0024 101.3940 -81291.4207 599.9657 0.0000 0.0000 24389.1043 -37031.6238 309.9399 -61420.7281 -36856.4853 309.1714 -253.0699 -232.9895 351311.3300 3.7940 3.6921 PRESSURE: 39581500 317.584 -25.4406 178.428 -25.4406 -832.931 -43.1368 178.428 -43.1368 261.247 GPRESSURE: 39581500 333.836 -69.6727 207.657 -31.4092 -670.881 -186.398 183.276 -64.2532 114.978 PRESSAVG: 39581500 -14.0967 52.6041 -2.68958 52.6041 -9.01699 -31.7555 -2.68958 -31.7555 3.96025 GPRESSAVG: 39581500 -13.2783 53.6853 -5.02174 52.6589 -10.3195 -33.9352 -3.23883 -32.0936 3.08126 TIMING: 39581500 CPU: 8656.88, 0.00960747/step Wall: 8656.88, 0.00960747/step, 27.8043 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39581500 1899.0410 10428.3201 6851.2903 93.1902 -81214.5178 546.1505 0.0000 0.0000 24283.1340 -37113.3917 308.5932 -61396.5257 -36944.3749 310.1608 -84.7001 -74.0222 350814.5086 -6.3845 -6.8388 LDB: ============= START OF LOAD BALANCING ============== 8661 LDB: ============== END OF LOAD BALANCING =============== 8661 LDB: =============== DONE WITH MIGRATION ================ 8661.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8661.39 LDB: Largest compute 100 load 0.042645 is 12.9% of average load 0.330389 LDB: Average compute 0.012464 is 3.8% of average load 0.330389 LDB: TIME 8661.4 LOAD: AVG 0.330389 MAX 0.354728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8661.4 LOAD: AVG 0.330389 MAX 0.354728 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8661.4 LOAD: AVG 0.330389 MAX 0.349967 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8661.4 LDB: =============== DONE WITH MIGRATION ================ 8661.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39582000 -202.358 -194.043 -32.8689 -194.043 317.105 -380.701 -32.8689 -380.701 -91.1914 GPRESSURE: 39582000 -77.4769 -196.712 -16.6927 -287.504 285.92 -428.708 8.01108 -380.552 -84.9092 PRESSAVG: 39582000 39.9054 23.9613 13.2934 23.9613 -36.5365 5.62855 13.2934 5.62855 8.03321 GPRESSAVG: 39582000 38.5545 21.8997 13.6922 22.5743 -36.8921 6.59838 13.3569 2.692 9.29287 TIMING: 39582000 CPU: 8661.72, 0.00967947/step Wall: 8661.72, 0.00967947/step, 28.0113 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39582000 1882.9048 10378.3846 6895.4033 89.8465 -81481.2169 684.5233 0.0000 0.0000 24317.7730 -37232.3815 309.0334 -61550.1545 -37063.0441 308.9403 7.8519 41.1781 350767.5381 3.8007 3.6517 PRESSURE: 39582500 -561.608 256.979 65.6766 256.979 -189.075 142.766 65.6766 142.766 207.325 GPRESSURE: 39582500 -480.548 246.009 140.988 75.8763 -170.029 289.08 -168.619 -2.76362 155.433 PRESSAVG: 39582500 19.0729 57.2503 38.5487 57.2503 -8.85889 26.9736 38.5487 26.9736 -18.3782 GPRESSAVG: 39582500 19.1408 56.5967 39.2351 56.6835 -7.67277 26.805 38.0115 27.1144 -18.4694 TIMING: 39582500 CPU: 8666.55, 0.00965525/step Wall: 8666.55, 0.00965525/step, 27.9399 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39582500 1947.2349 10284.8712 6860.5620 77.1955 -81481.0267 719.4045 0.0000 0.0000 24240.1843 -37351.5742 308.0474 -61591.7585 -37162.7995 308.1604 -181.1192 -165.0483 351604.5601 -2.7214 -2.3338 PRESSURE: 39583000 -113.872 -172.45 51.5656 -172.45 102.886 -19.9633 51.5656 -19.9633 33.2997 GPRESSURE: 39583000 83.7961 -90.095 182.869 -228.856 53.2495 13.2459 45.9044 15.1361 -64.7749 PRESSAVG: 39583000 68.6626 19.9654 32.6823 19.9654 -62.8854 16.9867 32.6823 16.9867 -18.6833 GPRESSAVG: 39583000 67.4924 18.6914 32.3285 19.3936 -63.0689 15.7801 33.559 19.3522 -18.0999 TIMING: 39583000 CPU: 8671.38, 0.00966141/step Wall: 8671.38, 0.00966141/step, 27.9564 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39583000 1983.0064 10401.7505 6882.6401 76.6774 -81536.9396 651.2804 0.0000 0.0000 24121.4134 -37420.1714 306.5381 -61541.5848 -37249.1316 308.3740 7.4379 24.0902 351406.5036 -4.3021 -4.5588 LDB: ============= START OF LOAD BALANCING ============== 8676.47 LDB: ============== END OF LOAD BALANCING =============== 8676.47 LDB: =============== DONE WITH MIGRATION ================ 8676.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8676.86 LDB: Largest compute 100 load 0.046459 is 14.0% of average load 0.331204 LDB: Average compute 0.012440 is 3.8% of average load 0.331204 LDB: TIME 8676.87 LOAD: AVG 0.331204 MAX 0.376046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8676.87 LOAD: AVG 0.331204 MAX 0.376046 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8676.87 LOAD: AVG 0.331204 MAX 0.350538 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8676.87 LDB: =============== DONE WITH MIGRATION ================ 8676.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 39583500 23.974 -98.7853 135.695 -98.7853 433.031 326.43 135.695 326.43 559.41 GPRESSURE: 39583500 31.9621 -235.423 71.3834 -173.809 504.62 320.33 136.14 270.401 535.99 PRESSAVG: 39583500 26.6183 18.6203 53.3012 18.6203 11.7676 25.1361 53.3012 25.1361 -8.56912 GPRESSAVG: 39583500 25.9929 17.2639 54.1094 18.4637 13.1034 24.2042 53.4408 24.028 -7.58003 TIMING: 39583500 CPU: 8676.23, 0.00971181/step Wall: 8676.23, 0.00971181/step, 28.1008 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39583500 1901.5127 10492.5717 6837.5717 93.2060 -81698.7853 780.6840 0.0000 0.0000 24378.1201 -37215.1190 309.8003 -61593.2391 -37040.7234 307.8398 338.8048 357.5240 350969.0036 9.9389 10.5054 PRESSURE: 39584000 612.092 214.582 -98.8587 214.582 588.461 79.5546 -98.8587 79.5546 111.853 GPRESSURE: 39584000 644.153 177.384 -96.0987 186.091 608.292 -85.0302 39.7298 114.112 102.376 PRESSAVG: 39584000 -12.8193 27.1616 -68.0894 27.1616 -21.4945 18.5672 -68.0894 18.5672 31.2746 GPRESSAVG: 39584000 -12.0688 25.808 -67.8486 25.1896 -20.1863 19.8544 -67.8019 19.1612 30.5395 TIMING: 39584000 CPU: 8681.1, 0.00974013/step Wall: 8681.1, 0.00974013/step, 28.1814 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39584000 1879.4119 10462.7764 6900.6807 92.5468 -81728.3591 784.1249 0.0000 0.0000 24241.9354 -37366.8830 308.0697 -61608.8184 -37183.7136 308.9238 437.4686 451.6072 349840.2000 -1.0131 -0.5719 PRESSURE: 39584500 -369.172 272.33 214.614 272.33 -656.906 176.748 214.614 176.748 164.644 GPRESSURE: 39584500 -324.595 347.751 231.802 243.591 -604.493 293.262 -5.2443 216.966 217.255 PRESSAVG: 39584500 -3.55948 52.5941 38.1551 52.5941 -5.09981 -75.7164 38.1551 -75.7164 -17.011 GPRESSAVG: 39584500 -1.66261 53.145 35.6986 53.7843 -4.77918 -73.8441 39.5794 -74.2844 -18.3345 TIMING: 39584500 CPU: 8685.98, 0.00974824/step Wall: 8685.98, 0.00974824/step, 28.2036 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39584500 1971.4997 10480.5134 6852.6524 76.0135 -81560.4747 723.0457 0.0000 0.0000 24322.0923 -37134.6577 309.0883 -61456.7501 -36964.7084 309.9257 -287.1446 -237.2774 350269.3652 -8.5568 -8.2588 LDB: ============= START OF LOAD BALANCING ============== 8692.06 LDB: ============== END OF LOAD BALANCING =============== 8692.06 LDB: =============== DONE WITH MIGRATION ================ 8692.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8692.45 LDB: Largest compute 100 load 0.046139 is 14.0% of average load 0.329009 LDB: Average compute 0.012445 is 3.8% of average load 0.329009 LDB: TIME 8692.45 LOAD: AVG 0.329009 MAX 0.368836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8692.45 LOAD: AVG 0.329009 MAX 0.368836 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8692.45 LOAD: AVG 0.329009 MAX 0.348098 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8692.45 LDB: =============== DONE WITH MIGRATION ================ 8692.46 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 PRESSURE: 39585000 11.6541 -80.3691 -73.1208 -80.3691 -524.391 -14.9263 -73.1208 -14.9262 -170.114 GPRESSURE: 39585000 14.1959 14.122 62.5797 -241.953 -375.486 -47.5326 41.2998 134.494 -266.424 PRESSAVG: 39585000 91.5173 13.202 36.7504 13.202 -87.7252 5.33909 36.7504 5.33909 23.4797 GPRESSAVG: 39585000 89.6097 14.1263 36.5937 11.9508 -87.9705 6.09711 35.889 5.6916 24.64 TIMING: 39585000 CPU: 8690.86, 0.00976397/step Wall: 8690.86, 0.00976397/step, 28.2477 hours remaining, 3848.378906 MB of memory 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 1905.9910 10541.7980 6875.8115 98.9477 -81464.9829 625.0366 0.0000 0.0000 24432.4799 -36984.9182 310.4911 -61417.3981 -36802.0019 309.4535 -227.6168 -209.2382 350766.5154 9.0906 8.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39585000 WRITING VELOCITIES TO RESTART FILE AT STEP 39585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39585500 -320.884 -57.5672 -94.2453 -57.5672 -549.868 -501.815 -94.2453 -501.815 -68.9517 GPRESSURE: 39585500 -280.648 80.2683 -115.748 24.4176 -544.592 -363.821 5.01115 -294.947 -76.2119 PRESSAVG: 39585500 44.7947 -37.6559 5.01257 -37.6559 -42.5406 4.30985 5.01257 4.30985 8.4935 GPRESSAVG: 39585500 46.4875 -37.231 4.73086 -34.8374 -41.4247 6.46713 5.41523 4.6552 7.99897 TIMING: 39585500 CPU: 8695.75, 0.00976939/step Wall: 8695.75, 0.00976939/step, 28.262 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39585500 1903.8407 10424.6131 6852.1661 84.1883 -81413.8298 491.8364 0.0000 0.0000 24466.8535 -37190.3317 310.9280 -61657.1852 -37010.3229 310.3749 -313.2344 -300.4839 351579.1477 3.5825 4.3539 PRESSURE: 39586000 604.258 -30.3342 -191.481 -30.3342 -237.464 8.89912 -191.481 8.89912 -13.8516 GPRESSURE: 39586000 473.897 -73.6904 -199.241 38.796 -123.107 8.06382 -420.698 82.7412 -47.9441 PRESSAVG: 39586000 -19.6653 0.235991 28.7436 0.235991 -33.293 25.7064 28.7436 25.7064 10.076 GPRESSAVG: 39586000 -20.6863 0.639124 28.9749 -2.6767 -31.7655 23.9256 30.644 26.1127 8.54671 TIMING: 39586000 CPU: 8700.59, 0.00969/step Wall: 8700.59, 0.00969/step, 28.031 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39586000 1864.5873 10532.1341 6898.2160 103.3831 -81602.4075 662.5003 0.0000 0.0000 24393.5692 -37148.0176 309.9967 -61541.5868 -36957.5574 309.3926 117.6474 100.9488 350334.1174 -14.2941 -14.6350 PRESSURE: 39586500 73.7066 295.788 81.3465 295.788 -24.1845 -183.317 81.3465 -183.317 390.959 GPRESSURE: 39586500 92.3731 136.833 -16.4152 347.264 -75.4486 -5.27088 251.178 -175.364 439.534 PRESSAVG: 39586500 22.5964 -48.4051 24.6035 -48.4051 -29.1977 -0.148574 24.6035 -0.148574 14.1132 GPRESSAVG: 39586500 22.2903 -49.7797 24.5298 -45.6847 -29.3462 0.00343493 25.0417 -3.61107 13.0071 TIMING: 39586500 CPU: 8705.44, 0.00969615/step Wall: 8705.44, 0.00969615/step, 28.0475 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39586500 1941.2814 10442.2790 6872.3978 93.6143 -81602.0428 775.2607 0.0000 0.0000 24553.3053 -36923.9044 312.0266 -61477.2096 -36736.0542 310.4484 146.8271 152.1527 350282.2294 2.5040 1.9838 LDB: ============= START OF LOAD BALANCING ============== 8707.63 LDB: ============== END OF LOAD BALANCING =============== 8707.63 LDB: =============== DONE WITH MIGRATION ================ 8707.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8708.02 LDB: Largest compute 100 load 0.045410 is 13.8% of average load 0.329576 LDB: Average compute 0.012442 is 3.8% of average load 0.329576 LDB: TIME 8708.02 LOAD: AVG 0.329576 MAX 0.35824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8708.02 LOAD: AVG 0.329576 MAX 0.35824 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8708.03 LOAD: AVG 0.329576 MAX 0.349159 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8708.03 LDB: =============== DONE WITH MIGRATION ================ 8708.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39587000 360.584 -108.556 356.92 -108.556 -779.99 145.552 356.92 145.552 -740.703 GPRESSURE: 39587000 413.877 -67.3027 482.134 -176.323 -720.85 104.122 221.971 373.502 -681.82 PRESSAVG: 39587000 -23.2509 -63.5457 50.3152 -63.5457 -43.224 -21.7342 50.3152 -21.7342 -25.9675 GPRESSAVG: 39587000 -23.722 -62.1624 51.1725 -62.5664 -41.6322 -19.1851 49.7221 -22.5642 -26.4318 TIMING: 39587000 CPU: 8710.33, 0.00978586/step Wall: 8710.33, 0.00978586/step, 28.3056 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39587000 1940.0924 10438.6189 6897.6985 89.6677 -81310.9255 652.9941 0.0000 0.0000 24396.8024 -36895.0516 310.0377 -61291.8540 -36712.3593 310.1565 -386.7028 -329.5974 351388.0258 -30.8141 -30.5953 PRESSURE: 39587500 -78.0058 -234.933 308.551 -234.933 41.6751 -14.6566 308.551 -14.6566 -111.942 GPRESSURE: 39587500 -60.4081 -51.9085 349.985 -445.704 133.034 59.8709 194.075 -157.113 -148.507 PRESSAVG: 39587500 30.7584 -25.8701 -14.4214 -25.8701 -67.3751 2.46804 -14.4214 2.46804 22.7537 GPRESSAVG: 39587500 29.1069 -26.3801 -13.6409 -24.8626 -67.7578 1.90242 -15.3429 2.92401 21.4018 TIMING: 39587500 CPU: 8715.18, 0.00968966/step Wall: 8715.18, 0.00968966/step, 28.026 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39587500 1911.8045 10424.0615 6921.2391 93.1138 -81481.5033 720.7114 0.0000 0.0000 24466.3719 -36944.2011 310.9218 -61410.5730 -36756.4669 311.2089 -49.4241 -25.2935 351106.8934 -4.6210 -5.7497 PRESSURE: 39588000 -118.798 128.768 107.318 128.768 -525.328 314.25 107.318 314.25 21.9119 GPRESSURE: 39588000 -248.144 67.7493 93.9975 146.731 -344.041 442.629 122.786 389.945 69.1654 PRESSAVG: 39588000 -4.69756 38.2365 -4.89218 38.2365 54.0756 -67.7643 -4.89218 -67.7643 -4.28728 GPRESSAVG: 39588000 -3.53402 39.6212 -5.54906 38.4585 54.0472 -67.7708 -5.93949 -65.8318 -2.4115 TIMING: 39588000 CPU: 8720.03, 0.00971082/step Wall: 8720.03, 0.00971082/step, 28.0858 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39588000 1932.3473 10573.1153 6883.2989 82.4165 -81190.1490 353.6500 0.0000 0.0000 24391.6840 -36973.6370 309.9727 -61365.3210 -36793.1047 310.7446 -207.4047 -174.3397 351238.9705 15.0303 16.0339 LDB: ============= START OF LOAD BALANCING ============== 8723.2 LDB: ============== END OF LOAD BALANCING =============== 8723.2 LDB: =============== DONE WITH MIGRATION ================ 8723.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8723.59 LDB: Largest compute 100 load 0.044216 is 13.5% of average load 0.327960 LDB: Average compute 0.012422 is 3.8% of average load 0.327960 LDB: TIME 8723.59 LOAD: AVG 0.32796 MAX 0.353234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8723.6 LOAD: AVG 0.32796 MAX 0.353234 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8723.6 LOAD: AVG 0.32796 MAX 0.347478 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8723.6 LDB: =============== DONE WITH MIGRATION ================ 8723.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39588500 -232.722 56.8199 63.823 56.8199 -266.165 435.366 63.823 435.366 -293.78 GPRESSURE: 39588500 -260.03 114.525 96.0666 -56.2401 -125.04 438.219 66.5338 462.371 -396.376 PRESSAVG: 39588500 9.46573 11.6913 -7.01252 11.6913 22.4135 -12.2429 -7.01252 -12.2429 -1.7089 GPRESSAVG: 39588500 10.8889 11.306 -6.11845 11.2322 19.3713 -10.7793 -5.94327 -13.8679 -1.40967 TIMING: 39588500 CPU: 8724.91, 0.00975444/step Wall: 8724.91, 0.00975444/step, 28.2106 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39588500 1934.0022 10588.3900 6888.3847 101.1322 -81323.4413 610.6476 0.0000 0.0000 24730.7302 -36470.1544 314.2813 -61200.8846 -36295.8229 311.8402 -264.2221 -260.4819 349721.4252 10.0568 9.6168 PRESSURE: 39589000 309.038 6.2214 -289.028 6.2214 229.786 358.304 -289.028 358.304 441.025 GPRESSURE: 39589000 356.108 -171.347 -244.628 -94.2744 249.627 105.297 -223.842 301.603 448.988 PRESSAVG: 39589000 30.8081 5.20749 -15.8881 5.20749 -15.5431 -41.6823 -15.8881 -41.6823 29.067 GPRESSAVG: 39589000 30.8444 4.52391 -15.4142 4.15812 -15.4556 -42.5409 -15.0261 -40.3148 28.7466 TIMING: 39589000 CPU: 8729.77, 0.00971462/step Wall: 8729.77, 0.00971462/step, 28.0941 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39589000 1894.2511 10516.3211 6935.9000 98.4068 -81592.8385 814.6635 0.0000 0.0000 24498.1684 -36835.1276 311.3259 -61333.2959 -36666.1701 312.2433 326.6162 351.5744 349647.0828 14.7773 14.7118 PRESSURE: 39589500 -158.852 -246.41 452.278 -246.41 656.972 205.138 452.278 205.138 -96.7792 GPRESSURE: 39589500 -24.0314 -414.523 226.058 -234.822 565.705 254.037 415.282 304.977 -82.8406 PRESSAVG: 39589500 66.4698 -4.60258 -23.3515 -4.60258 -67.3945 -20.079 -23.3515 -20.079 -0.767564 GPRESSAVG: 39589500 65.2817 -5.70369 -23.1031 -6.464 -67.9455 -20.4921 -23.8891 -19.8727 -0.172689 TIMING: 39589500 CPU: 8734.6, 0.00966173/step Wall: 8734.6, 0.00966173/step, 27.9398 hours remaining, 3848.378906 MB of memory in use. ENERGY: 39589500 1933.0322 10302.9314 6893.9813 83.1382 -81591.7918 798.8054 0.0000 0.0000 24550.3397 -37029.5635 311.9889 -61579.9032 -36844.7742 310.5709 133.7801 152.9443 349120.3397 -0.5641 -0.9455 LDB: ============= START OF LOAD BALANCING ============== 8738.71 LDB: ============== END OF LOAD BALANCING =============== 8738.71 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8738.72 LDB: ============= START OF LOAD BALANCING ============== 8739.1 LDB: Largest compute 100 load 0.046365 is 14.1% of average load 0.329969 LDB: Average compute 0.012457 is 3.8% of average load 0.329969 LDB: TIME 8739.11 LOAD: AVG 0.329969 MAX 0.359243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3848.38 MB LDB: TIME 8739.11 LOAD: AVG 0.329969 MAX 0.359243 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: TIME 8739.11 LOAD: AVG 0.329969 MAX 0.349051 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3848.38 MB LDB: ============== END OF LOAD BALANCING =============== 8739.11 LDB: =============== DONE WITH MIGRATION ================ 8739.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 39590000 306.771 109.928 139.312 109.928 -179.312 -47.2075 139.312 -47.2075 681.676 GPRESSURE: 39590000 306.073 104.194 -27.2636 75.5074 -50.7157 28.6406 250.111 -84.1905 580.679 PRESSAVG: 39590000 -28.7407 -16.543 -9.34961 -16.543 29.5631 -10.9128 -9.34961 -10.9128 17.0029 GPRESSAVG: 39590000 -27.8739 -15.2646 -8.41313 -17.7295 29.4705 -12.1081 -8.8482 -11.0135 15.4562 TIMING: 39590000 CPU: 8739.47, 0.00974562/step Wall: 8739.47, 0.00974562/step, 28.1811 hours remaining, 3854.378906 MB of memory 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 1914.5992 10316.6721 6885.5300 76.2572 -81201.3080 609.7623 0.0000 0.0000 24497.0731 -36901.4141 311.3120 -61398.4872 -36715.4385 309.7325 269.7119 278.6787 351847.6316 5.9418 5.6842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39590000 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: 39590500 84.9563 183.784 -347.401 183.784 -144.466 469.351 -347.401 469.351 -737.515 GPRESSURE: 39590500 227.375 486.23 -435.148 23.4384 -125.87 450.484 -152.586 417.676 -784.446 PRESSAVG: 39590500 0.30683 -41.743 -6.33772 -41.743 -0.515485 36.8261 -6.33772 36.8261 -5.21462 GPRESSAVG: 39590500 -0.100158 -41.7134 -5.47631 -39.2695 -1.53809 35.6505 -6.99959 36.0648 -5.52335 TIMING: 39590500 CPU: 8744.34, 0.0097494/step Wall: 8744.34, 0.0097494/step, 28.1907 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39590500 1895.4424 10307.8668 6981.3712 92.7172 -81017.8187 413.7277 0.0000 0.0000 24430.3692 -36896.3243 310.4643 -61326.6935 -36734.0432 310.3899 -265.6749 -227.6472 351739.0429 -1.8078 -2.3872 PRESSURE: 39591000 27.9353 -7.07207 -139.761 -7.07207 315.746 -53.1251 -139.761 -53.1251 82.3801 GPRESSURE: 39591000 285.423 -191.826 9.87766 40.1352 163.98 7.43867 -83.4807 -82.8494 76.0491 PRESSAVG: 39591000 -24.5668 -29.7819 -25.8708 -29.7819 9.013 8.46542 -25.8708 8.46542 -17.8468 GPRESSAVG: 39591000 -26.1267 -32.2109 -25.6368 -29.9273 9.19912 8.20281 -26.608 9.57963 -17.5389 TIMING: 39591000 CPU: 8749.19, 0.00969711/step Wall: 8749.19, 0.00969711/step, 28.0381 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39591000 1889.9187 10368.3709 6900.4372 86.1578 -81329.0581 487.0656 0.0000 0.0000 24483.1310 -37113.9769 311.1348 -61597.1079 -36936.0865 309.9788 142.0205 175.1507 350291.9696 -11.1335 -11.4888 LDB: ============= START OF LOAD BALANCING ============== 8754.29 LDB: ============== END OF LOAD BALANCING =============== 8754.29 LDB: =============== DONE WITH MIGRATION ================ 8754.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8754.68 LDB: Largest compute 100 load 0.048578 is 14.7% of average load 0.329356 LDB: Average compute 0.012414 is 3.8% of average load 0.329356 LDB: TIME 8754.69 LOAD: AVG 0.329356 MAX 0.362086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3854.38 MB LDB: TIME 8754.69 LOAD: AVG 0.329356 MAX 0.362086 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3854.38 MB LDB: TIME 8754.69 LOAD: AVG 0.329356 MAX 0.348674 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3854.38 MB LDB: ============== END OF LOAD BALANCING =============== 8754.69 LDB: =============== DONE WITH MIGRATION ================ 8754.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39591500 -431.952 -13.5565 243.55 -13.5565 62.3378 21.3284 243.55 21.3284 41.1585 GPRESSURE: 39591500 -503.346 -56.2252 205.909 84.4526 70.3018 -65.175 231.23 -166.404 130.596 PRESSAVG: 39591500 -22.987 -16.7545 -37.6742 -16.7545 51.9593 15.3084 -37.6742 15.3084 14.8573 GPRESSAVG: 39591500 -23.1818 -18.7231 -36.5533 -17.1402 52.9727 14.2188 -36.7797 14.7045 13.1267 TIMING: 39591500 CPU: 8754.08, 0.00976518/step Wall: 8754.08, 0.00976518/step, 28.2336 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39591500 1882.6325 10437.4872 6866.3935 87.1649 -81184.8087 359.8023 0.0000 0.0000 24406.6090 -37144.7193 310.1624 -61551.3284 -36963.4920 309.7900 -109.4852 -100.8160 351418.2814 14.6099 14.3059 PRESSURE: 39592000 309.456 -244.18 -71.2162 -244.18 -3.92851 -32.9483 -71.2162 -32.9483 -88.2178 GPRESSURE: 39592000 188.297 -360.634 -22.8938 -238.951 91.4853 4.92385 -115.409 151.717 31.8328 PRESSAVG: 39592000 36.4271 0.992472 26.7444 0.992472 -9.26394 60.1822 26.7444 60.1822 29.0167 GPRESSAVG: 39592000 36.1548 -0.087245 25.4652 1.38588 -9.7066 59.023 27.1857 63.2646 30.4133 TIMING: 39592000 CPU: 8759.01, 0.00987518/step Wall: 8759.01, 0.00987518/step, 28.5502 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39592000 1906.9370 10328.5703 6928.8067 87.6395 -81818.9005 983.3556 0.0000 0.0000 24295.5440 -37288.0473 308.7509 -61583.5914 -37093.3633 309.2918 72.4365 103.8716 349720.6593 18.7266 18.9538 PRESSURE: 39592500 -422.34 190.14 12.2016 190.14 -520.724 -178.852 12.2016 -178.852 -36.8037 GPRESSURE: 39592500 -461.641 101.297 -21.5058 367.654 -529.414 -38.1559 28.0979 -273.487 60.2671 PRESSAVG: 39592500 -41.9511 -51.2833 50.0917 -51.2833 61.5805 -1.54181 50.0917 -1.54181 1.43465 GPRESSAVG: 39592500 -42.5365 -48.9397 49.4986 -50.7737 61.2378 -2.27657 52.1041 -3.67629 3.3743 TIMING: 39592500 CPU: 8763.95, 0.0098761/step Wall: 8763.95, 0.0098761/step, 28.5515 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39592500 1966.1502 10418.8390 6903.9007 87.4493 -81569.5264 651.6513 0.0000 0.0000 24317.8215 -37223.7144 309.0340 -61541.5360 -37040.4463 309.1815 -326.6225 -310.2628 352393.0641 7.0213 7.3585 LDB: ============= START OF LOAD BALANCING ============== 8770.06 LDB: ============== END OF LOAD BALANCING =============== 8770.06 LDB: =============== DONE WITH MIGRATION ================ 8770.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8770.46 LDB: Largest compute 100 load 0.045275 is 13.8% of average load 0.328808 LDB: Average compute 0.012383 is 3.8% of average load 0.328808 LDB: TIME 8770.46 LOAD: AVG 0.328808 MAX 0.356228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3854.38 MB LDB: TIME 8770.46 LOAD: AVG 0.328808 MAX 0.356228 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3854.38 MB LDB: TIME 8770.46 LOAD: AVG 0.328808 MAX 0.347009 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3854.38 MB LDB: ============== END OF LOAD BALANCING =============== 8770.47 LDB: =============== DONE WITH MIGRATION ================ 8770.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 39593000 -424.16 -70.7033 259.516 -70.7033 141.527 -190.086 259.516 -190.086 -424.505 GPRESSURE: 39593000 -259.071 -38.0046 245.011 -68.875 143.084 -128.299 90.2286 43.4147 -503.983 PRESSAVG: 39593000 -9.5347 -55.6022 -10.5089 -55.6022 -10.7017 65.7496 -10.5089 65.7496 44.4075 GPRESSAVG: 39593000 -9.52164 -58.4705 -9.78619 -55.0105 -11.5446 65.185 -11.291 65.8195 44.114 TIMING: 39593000 CPU: 8768.87, 0.00983051/step Wall: 8768.87, 0.00983051/step, 28.4184 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39593000 1931.4292 10529.6808 6945.5847 98.3165 -81397.8499 813.5365 0.0000 0.0000 24444.6460 -36634.6562 310.6457 -61079.3022 -36452.8472 310.6137 -235.7126 -206.6568 353338.4095 8.0570 7.6826 PRESSURE: 39593500 392.021 29.2932 139.368 29.2932 -234.533 -27.1003 139.368 -27.1003 108.722 GPRESSURE: 39593500 479.794 124.962 129.447 160.172 -226.493 81.8996 99.687 -12.8372 104.197 PRESSAVG: 39593500 -53.9193 -16.1545 2.13097 -16.1545 4.52183 22.7557 2.13097 22.7557 8.81896 GPRESSAVG: 39593500 -52.5517 -16.5953 1.65688 -14.6592 3.94828 23.0689 4.40452 23.8072 7.64259 TIMING: 39593500 CPU: 8773.79, 0.00984084/step Wall: 8773.79, 0.00984083/step, 28.4468 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39593500 1921.8462 10381.9932 6925.8487 89.2453 -81353.6461 651.0589 0.0000 0.0000 24313.7068 -37069.9471 308.9817 -61383.6538 -36894.8128 310.8907 88.7368 119.1662 351773.3727 -13.5262 -13.6536 PRESSURE: 39594000 615.851 -337.289 -128.925 -337.289 375.107 -64.0395 -128.925 -64.0395 238.862 GPRESSURE: 39594000 642.715 -446.196 -225.447 -276.897 450.594 -101.988 -19.4608 -145.012 166.136 PRESSAVG: 39594000 -35.8912 -7.55059 -23.0793 -7.55059 -17.3003 -50.6177 -23.0793 -50.6177 -6.22956 GPRESSAVG: 39594000 -37.1437 -7.46524 -23.443 -8.43272 -15.988 -53.2355 -22.2436 -49.2177 -4.21058 TIMING: 39594000 CPU: 8778.65, 0.00972882/step Wall: 8778.65, 0.00972882/step, 28.1217 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39594000 1894.0850 10480.7865 6871.4471 88.3827 -81823.0514 872.6570 0.0000 0.0000 24245.9497 -37369.7434 308.1207 -61615.6931 -37195.5705 308.5126 409.9400 419.8147 350516.1618 -19.8070 -19.1141 PRESSURE: 39594500 -58.3506 -135.925 -20.616 -135.925 235.679 176.544 -20.616 176.544 -248.851 GPRESSURE: 39594500 33.2575 -132.791 -180.407 82.9427 263.608 127.458 -118.944 -115.195 -320.546 PRESSAVG: 39594500 52.616 -41.2474 -15.1985 -41.2474 -6.46951 12.7404 -15.1985 12.7404 -5.78531 GPRESSAVG: 39594500 51.8927 -41.2843 -14.7296 -38.308 -5.84105 12.7049 -16.8556 14.2128 -5.60023 TIMING: 39594500 CPU: 8783.53, 0.00976431/step Wall: 8783.53, 0.00976431/step, 28.2229 hours remaining, 3854.378906 MB of memory in use. ENERGY: 39594500 1904.2459 10536.5489 6889.8139 89.1783 -81663.6305 728.6119 0.0000 0.0000 24332.7097 -37182.5219 309.2232 -61515.2317 -37003.6445 309.6734 -23.8411 -7.8936 351400.3433 13.4537 13.4838 LDB: ============= START OF LOAD BALANCING ============== 8785.73 LDB: ============== END OF LOAD BALANCING =============== 8785.73 LDB: =============== DONE WITH MIGRATION ================ 8785.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8786.11 LDB: Largest compute 77 load 0.044646 is 13.6% of average load 0.328592 LDB: Average compute 0.012399 is 3.8% of average load 0.328592 LDB: TIME 8786.12 LOAD: AVG 0.328592 MAX 0.351814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3854.38 MB LDB: TIME 8786.12 LOAD: AVG 0.328592 MAX 0.351814 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3854.38 MB LDB: TIME 8786.12 LOAD: AVG 0.328592 MAX 0.347942 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3854.38 MB LDB: ============== END OF LOAD BALANCING =============== 8786.12 LDB: =============== DONE WITH MIGRATION ================ 8786.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 39595000 -893.89 -15.1654 -216.997 -15.1654 -352.481 56.63 -216.997 56.63 438.008 GPRESSURE: 39595000 -757.294 184.653 -357.146 32.3914 -417.754 225.157 -266.213 -78.3088 446.771 PRESSAVG: 39595000 -7.89475 -40.016 -65.0643 -40.016 47.1608 26.0792 -65.0643 26.0792 7.61443 GPRESSAVG: 39595000 -6.68111 -40.1367 -62.6662 -43.643 43.5081 26.9369 -65.2132 25.9312 7.3508 TIMING: 39595000 CPU: 8788.41, 0.00974895/step Wall: 8788.41, 0.00974895/step, 28.1772 hours remaining, 3860.378906 MB of memory 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 1910.8539 10564.9815 6887.8286 86.4850 -81526.4589 736.2813 0.0000 0.0000 24572.5366 -36767.4921 312.2710 -61340.0287 -36593.0939 310.5248 -269.4547 -242.7592 351972.5979 15.6268 14.7259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39595000 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: 39595500 -190.732 -224.072 103.162 -224.072 108.836 84.6831 103.162 84.6831 -33.0494 GPRESSURE: 39595500 -193.607 -117.613 -99.1298 -126.702 159.218 136.166 250.643 118.525 -42.2567 PRESSAVG: 39595500 -89.4193 26.8556 -57.3831 26.8556 94.4898 20.9776 -57.3831 20.9776 3.04228 GPRESSAVG: 39595500 -88.8894 24.9198 -55.3803 27.0501 94.0987 21.1329 -57.4728 21.0289 3.65573 TIMING: 39595500 CPU: 8793.3, 0.00978791/step Wall: 8793.3, 0.00978791/step, 28.2884 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39595500 1922.0690 10459.4273 6893.3819 84.3671 -81421.4620 636.8036 0.0000 0.0000 24321.8005 -37103.6126 309.0846 -61425.4131 -36927.7630 310.1851 -38.3150 -25.5488 351716.6548 2.7042 2.9550 PRESSURE: 39596000 106.716 215.357 -104.886 215.357 304.222 -207.701 -104.886 -207.701 -465.823 GPRESSURE: 39596000 272.424 169.226 -173.207 138.677 225.403 -307.308 -44.6268 -275.76 -515.503 PRESSAVG: 39596000 -30.0595 39.2417 6.57219 39.2417 -13.9397 39.5876 6.57219 39.5876 -5.84871 GPRESSAVG: 39596000 -31.2242 40.1805 7.43592 39.189 -15.2697 39.3639 6.2805 41.1426 -5.74945 TIMING: 39596000 CPU: 8798.17, 0.00973359/step Wall: 8798.17, 0.00973359/step, 28.1301 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39596000 1902.9215 10535.7699 6839.0193 93.4598 -81188.1129 505.4272 0.0000 0.0000 24170.7960 -37140.7192 307.1656 -61311.5152 -36965.3358 309.8087 -18.2951 -5.8920 351133.0728 -16.6160 -17.4145 LDB: ============= START OF LOAD BALANCING ============== 8801.32 LDB: ============== END OF LOAD BALANCING =============== 8801.32 LDB: =============== DONE WITH MIGRATION ================ 8801.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8801.72 LDB: Largest compute 100 load 0.047554 is 14.4% of average load 0.329907 LDB: Average compute 0.012417 is 3.8% of average load 0.329907 LDB: TIME 8801.72 LOAD: AVG 0.329907 MAX 0.374124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3860.38 MB LDB: TIME 8801.72 LOAD: AVG 0.329907 MAX 0.374124 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: TIME 8801.72 LOAD: AVG 0.329907 MAX 0.348155 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: ============== END OF LOAD BALANCING =============== 8801.73 LDB: =============== DONE WITH MIGRATION ================ 8801.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 39596500 -203.945 289.749 -141.197 289.749 170.167 300.68 -141.197 300.68 -20.6039 GPRESSURE: 39596500 -22.7037 170.577 -53.031 235.199 30.7337 312.212 -328.969 23.1104 -4.31162 PRESSAVG: 39596500 -7.71225 -2.29623 -17.8912 -2.29623 20.9489 -11.3242 -17.8912 -11.3242 10.2859 GPRESSAVG: 39596500 -6.63331 0.232094 -18.4322 -1.92362 18.5196 -11.2288 -17.8418 -12.2938 9.3885 TIMING: 39596500 CPU: 8803.03, 0.00971566/step Wall: 8803.03, 0.00971566/step, 28.0769 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39596500 1941.0045 10507.4800 6885.6454 95.1471 -81626.4814 708.7347 0.0000 0.0000 24571.7015 -36916.7683 312.2604 -61488.4698 -36729.4402 309.8591 -18.1275 1.2394 349896.1931 7.8408 7.0916 PRESSURE: 39597000 164.097 -153.284 -69.1901 -153.284 -27.1241 -56.0695 -69.1901 -56.0695 248.519 GPRESSURE: 39597000 170.961 -22.5877 -112.747 -235.373 -57.5424 -126.956 -65.252 -208.709 285.857 PRESSAVG: 39597000 -21.9976 -69.0499 -8.71934 -69.0499 -9.04513 -20.7349 -8.71934 -20.7349 0.577081 GPRESSAVG: 39597000 -21.8355 -68.0263 -9.92762 -68.6184 -9.97315 -20.9155 -6.30875 -19.5522 4.02077 TIMING: 39597000 CPU: 8807.88, 0.00970281/step Wall: 8807.88, 0.00970281/step, 28.0384 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39597000 1893.9481 10464.5985 6880.9108 90.7294 -81712.6051 851.2220 0.0000 0.0000 24305.3427 -37225.8536 308.8755 -61531.1963 -37044.9122 310.2251 128.4973 133.0918 351184.1153 -10.1552 -9.2626 PRESSURE: 39597500 521.323 41.6733 -123.275 41.6733 216.225 113.604 -123.275 113.604 14.6176 GPRESSURE: 39597500 494.294 190.427 -27.958 14.0011 209.669 118.327 -62.6901 117.588 67.2986 PRESSAVG: 39597500 -44.0352 -18.6322 64.1799 -18.6322 69.9224 -10.9427 64.1799 -10.9427 3.59465 GPRESSAVG: 39597500 -46.06 -21.7438 62.9838 -19.9998 70.6383 -9.61171 64.5819 -10.9493 2.57554 TIMING: 39597500 CPU: 8812.75, 0.00974434/step Wall: 8812.75, 0.00974434/step, 28.1571 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39597500 1966.7129 10540.5183 6875.8686 84.8397 -81447.0428 629.1246 0.0000 0.0000 24531.1209 -36818.8578 311.7447 -61349.9787 -36644.6585 310.5522 250.7219 257.0872 349850.7841 9.8273 9.0513 LDB: ============= START OF LOAD BALANCING ============== 8816.88 LDB: ============== END OF LOAD BALANCING =============== 8816.88 LDB: =============== DONE WITH MIGRATION ================ 8816.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8817.27 LDB: Largest compute 77 load 0.041055 is 12.5% of average load 0.328774 LDB: Average compute 0.012434 is 3.8% of average load 0.328774 LDB: TIME 8817.27 LOAD: AVG 0.328774 MAX 0.35288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3860.38 MB LDB: TIME 8817.27 LOAD: AVG 0.328774 MAX 0.35288 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: TIME 8817.27 LOAD: AVG 0.328774 MAX 0.347696 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: ============== END OF LOAD BALANCING =============== 8817.28 LDB: =============== DONE WITH MIGRATION ================ 8817.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39598000 91.4305 -75.8484 -313.442 -75.8484 303.902 21.5733 -313.442 21.5733 182.474 GPRESSURE: 39598000 199.745 -158.318 -132.047 -17.8219 317.355 169.34 -127.545 -60.7296 205.1 PRESSAVG: 39598000 -10.7879 18.3402 -31.9639 18.3402 79.2671 13.3208 -31.9639 13.3208 13.7986 GPRESSAVG: 39598000 -10.9248 17.1653 -31.4291 18.3405 78.8713 12.0503 -32.3793 12.7461 13.661 TIMING: 39598000 CPU: 8817.62, 0.00974617/step Wall: 8817.62, 0.00974617/step, 28.161 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39598000 1931.5174 10476.0547 6883.6410 97.5567 -81418.2444 684.9787 0.0000 0.0000 24420.2829 -36924.2129 310.3361 -61344.4958 -36749.4573 311.7272 192.6022 240.7332 348288.8426 27.4259 27.2025 PRESSURE: 39598500 149.216 -30.7673 -128.187 -30.7673 -74.2686 112.879 -128.187 112.879 -235.521 GPRESSURE: 39598500 81.5737 -89.9338 -80.4037 55.5062 -77.9252 157.553 -64.2405 162.384 -163.714 PRESSAVG: 39598500 -38.2125 -4.95957 -67.2858 -4.95957 33.7354 5.05757 -67.2858 5.05757 1.11066 GPRESSAVG: 39598500 -38.2823 -3.59859 -66.4468 -4.38663 32.8132 3.38353 -65.2757 4.37328 0.706331 TIMING: 39598500 CPU: 8822.52, 0.00978604/step Wall: 8822.52, 0.00978604/step, 28.2749 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39598500 1866.2262 10541.5537 6910.5894 87.2165 -81460.9407 520.2908 0.0000 0.0000 24530.5401 -37004.5239 311.7373 -61535.0640 -36824.8249 311.5923 -53.5244 -53.3552 349777.0848 -1.1221 -1.5876 PRESSURE: 39599000 630.387 41.9946 305.092 41.9946 456 -146.957 305.092 -146.957 -78.2802 GPRESSURE: 39599000 472.799 183.211 345.448 99.1082 518.923 -257.378 189.867 13.1578 86.5783 PRESSAVG: 39599000 -2.02043 -7.05614 21.5377 -7.05614 66.8478 76.2697 21.5377 76.2697 -17.2659 GPRESSAVG: 39599000 -0.708846 -6.99169 22.05 -10.6665 66.3505 77.5176 23.638 74.4875 -17.891 TIMING: 39599000 CPU: 8827.39, 0.00973766/step Wall: 8827.39, 0.00973766/step, 28.1337 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39599000 1900.3346 10484.8463 6867.9733 81.9752 -81508.9990 685.9080 0.0000 0.0000 24466.1136 -37021.8481 310.9186 -61487.9617 -36835.5044 310.4289 336.0356 359.4334 349302.9038 15.8538 15.9169 LDB: ============= START OF LOAD BALANCING ============== 8832.49 LDB: ============== END OF LOAD BALANCING =============== 8832.49 LDB: =============== DONE WITH MIGRATION ================ 8832.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8832.88 LDB: Largest compute 100 load 0.045872 is 13.9% of average load 0.330064 LDB: Average compute 0.012430 is 3.8% of average load 0.330064 LDB: TIME 8832.88 LOAD: AVG 0.330064 MAX 0.362996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3860.38 MB LDB: TIME 8832.89 LOAD: AVG 0.330064 MAX 0.362996 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: TIME 8832.89 LOAD: AVG 0.330064 MAX 0.349193 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: ============== END OF LOAD BALANCING =============== 8832.89 LDB: =============== DONE WITH MIGRATION ================ 8832.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39599500 -24.6136 -89.7383 -308.196 -89.7383 243.371 -34.1139 -308.196 -34.1139 26.0849 GPRESSURE: 39599500 -104.365 -83.0522 -348.668 -27.039 166.059 6.76289 -294.218 -117.637 181.233 PRESSAVG: 39599500 24.594 -7.01993 41.3641 -7.01993 -33.8667 27.8957 41.3641 27.8957 -13.2182 GPRESSAVG: 39599500 21.9183 -6.36723 39.1437 -7.21625 -32.7239 28.2537 41.2649 26.9484 -12.9521 TIMING: 39599500 CPU: 8832.26, 0.00975398/step Wall: 8832.26, 0.00975398/step, 28.1795 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39599500 1897.0315 10388.0032 6860.8327 93.9176 -81543.9940 596.1081 0.0000 0.0000 24542.3383 -37165.7626 311.8872 -61708.1009 -36981.5832 310.0745 81.6141 80.9758 350334.8092 -7.4970 -7.9192 PRESSURE: 39600000 216.339 118.693 -430.892 118.693 -410.675 41.8351 -430.892 41.8351 356.353 GPRESSURE: 39600000 209.371 84.4011 -464.013 -18.7426 -370.857 -22.295 -538.972 -104.465 397.537 PRESSAVG: 39600000 34.4423 -12.3242 -21.9313 -12.3242 -36.3956 -15.7892 -21.9313 -15.7892 10.9305 GPRESSAVG: 39600000 36.3933 -12.6111 -23.1379 -11.6491 -36.5225 -13.9561 -22.6087 -15.1263 10.1931 TIMING: 39600000 CPU: 8837.12, 0.00971232/step Wall: 8837.12, 0.00971232/step, 28.0578 hours remaining, 3860.378906 MB of memory 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 1925.3716 10399.7789 6919.1369 85.2737 -81265.4442 541.6363 0.0000 0.0000 24315.2747 -37078.9720 309.0017 -61394.2468 -36899.3754 310.1725 54.0055 78.6836 350915.5094 2.9924 3.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39600000 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: 39600500 159.142 -70.7765 -291.599 -70.7765 222.575 154.897 -291.599 154.897 -830.247 GPRESSURE: 39600500 158.24 -156.57 -85.3343 -46.4077 234.411 146.021 -411.543 -70.1556 -809.817 PRESSAVG: 39600500 -44.7881 -6.20492 12.7116 -6.20492 59.5615 40.8261 12.7116 40.8261 -0.0127741 GPRESSAVG: 39600500 -44.3356 -6.99926 12.9747 -5.97996 59.697 39.6386 13.3696 38.3604 -0.164087 TIMING: 39600500 CPU: 8842.01, 0.00977399/step Wall: 8842.01, 0.00977399/step, 28.2346 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39600500 1899.1403 10505.8208 6898.6606 100.7192 -81583.6048 655.2965 0.0000 0.0000 24333.3806 -37190.5869 309.2318 -61523.9675 -37015.1555 310.3298 -149.5100 -139.0556 350543.9774 4.9202 5.0658 LDB: ============= START OF LOAD BALANCING ============== 8848.09 LDB: ============== END OF LOAD BALANCING =============== 8848.09 LDB: =============== DONE WITH MIGRATION ================ 8848.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8848.48 LDB: Largest compute 2463 load 0.041813 is 12.6% of average load 0.330990 LDB: Average compute 0.012446 is 3.8% of average load 0.330990 LDB: TIME 8848.49 LOAD: AVG 0.33099 MAX 0.368114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3860.38 MB LDB: TIME 8848.49 LOAD: AVG 0.33099 MAX 0.368114 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: TIME 8848.49 LOAD: AVG 0.33099 MAX 0.350573 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: ============== END OF LOAD BALANCING =============== 8848.49 LDB: =============== DONE WITH MIGRATION ================ 8848.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39601000 -547.642 115.628 -295.423 115.628 -661.691 -227.811 -295.423 -227.811 -205.505 GPRESSURE: 39601000 -515.9 73.4444 -315.185 217.583 -599.302 -320.305 -134.185 -282.316 -197.041 PRESSAVG: 39601000 -15.2357 14.2216 -11.0406 14.2216 -20.7279 -30.8329 -11.0406 -30.8329 -28.3689 GPRESSAVG: 39601000 -17.5803 16.4193 -11.0137 13.8365 -21.3044 -29.4438 -7.68378 -29.7632 -26.4369 TIMING: 39601000 CPU: 8846.89, 0.00977239/step Wall: 8846.89, 0.00977239/step, 28.2286 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39601000 1917.4434 10378.3650 6881.2950 85.2804 -81167.7560 416.2561 0.0000 0.0000 24250.0351 -37239.0810 308.1726 -61489.1161 -37058.0192 308.8834 -471.6125 -437.4143 351827.8774 -21.4442 -21.7738 PRESSURE: 39601500 -51.8175 -157.868 -49.0664 -157.868 547.716 -11.5573 -49.0664 -11.5573 164.456 GPRESSURE: 39601500 -24.0972 -93.4231 -93.7941 -196.723 477.473 -59.0366 125.056 78.9191 221.419 PRESSAVG: 39601500 -31.7685 -6.62023 -9.05531 -6.62023 46.7667 0.726862 -9.05531 0.726862 -25.2283 GPRESSAVG: 39601500 -33.6617 -5.72083 -8.51271 -6.90508 49.5274 -0.840997 -9.54381 1.2558 -25.2531 TIMING: 39601500 CPU: 8851.76, 0.0097336/step Wall: 8851.76, 0.0097336/step, 28.1152 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39601500 1893.8639 10370.0318 6922.6877 90.5958 -81950.8030 952.6527 0.0000 0.0000 24450.4206 -37270.5504 310.7191 -61720.9710 -37099.1020 308.9455 220.1183 224.9316 349110.7707 -3.4100 -3.1291 PRESSURE: 39602000 240.816 -273.304 -195.545 -273.304 454.512 -35.4008 -195.545 -35.4008 -432.85 GPRESSURE: 39602000 333.699 11.4344 -155.833 -294.888 287.712 -93.304 -85.3873 41.9182 -372.771 PRESSAVG: 39602000 7.4615 -43.6227 -45.5278 -43.6227 35.1005 38.9316 -45.5278 38.9316 -5.10986 GPRESSAVG: 39602000 6.08361 -43.3863 -44.2991 -42.8438 33.6617 39.1032 -45.6421 39.7671 -3.83914 TIMING: 39602000 CPU: 8856.64, 0.0097555/step Wall: 8856.64, 0.0097555/step, 28.1771 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39602000 1890.1355 10542.4498 6885.2771 83.8298 -81570.1127 778.3315 0.0000 0.0000 24563.0658 -36827.0233 312.1506 -61390.0891 -36656.9916 310.4731 87.4927 82.8802 351143.7630 12.4841 11.9687 PRESSURE: 39602500 258.44 109.732 267.304 109.732 -353.128 -133.813 267.304 -133.813 -293.175 GPRESSURE: 39602500 121.274 -18.0287 138.296 178.742 -399.513 -51.3455 265.645 -305.578 -135.329 PRESSAVG: 39602500 -0.332205 48.3103 -14.6396 48.3103 82.9954 44.3973 -14.6396 44.3973 -15.9115 GPRESSAVG: 39602500 -1.14233 48.2854 -13.8112 45.4853 83.8006 45.5316 -16.9533 43.617 -14.9786 TIMING: 39602500 CPU: 8861.52, 0.0097594/step Wall: 8861.52, 0.00975941/step, 28.1871 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39602500 1927.8898 10385.0429 6956.9905 86.7663 -81361.3055 607.9377 0.0000 0.0000 24482.5643 -36914.1139 311.1276 -61396.6782 -36727.9286 311.6212 -129.2878 -137.8560 350940.6163 22.2506 22.5599 LDB: ============= START OF LOAD BALANCING ============== 8863.71 LDB: ============== END OF LOAD BALANCING =============== 8863.71 LDB: =============== DONE WITH MIGRATION ================ 8863.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8864.1 LDB: Largest compute 109 load 0.043410 is 13.1% of average load 0.330140 LDB: Average compute 0.012446 is 3.8% of average load 0.330140 LDB: TIME 8864.1 LOAD: AVG 0.33014 MAX 0.362914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3860.38 MB LDB: TIME 8864.11 LOAD: AVG 0.33014 MAX 0.362914 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: TIME 8864.11 LOAD: AVG 0.33014 MAX 0.349461 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: ============== END OF LOAD BALANCING =============== 8864.11 LDB: =============== DONE WITH MIGRATION ================ 8864.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 39603000 -131.392 6.61855 223.785 6.61855 -591.02 -163.436 223.785 -163.436 -263.713 GPRESSURE: 39603000 -107.223 180.142 384.158 -144.405 -554.701 -102.051 302.292 -100.016 -268.998 PRESSAVG: 39603000 5.66863 -7.43439 14.938 -7.43439 -5.14441 32.9597 14.938 32.9597 4.13638 GPRESSAVG: 39603000 5.34024 -7.00284 15.0959 -7.39702 -3.67811 31.2064 14.0665 35.2145 3.44687 TIMING: 39603000 CPU: 8866.39, 0.00974809/step Wall: 8866.39, 0.00974809/step, 28.153 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39603000 1919.0580 10437.1442 6860.5856 89.7967 -81155.2171 497.0669 0.0000 0.0000 24428.8968 -36922.6689 310.4456 -61351.5657 -36746.3831 311.0232 -328.7084 -310.3074 351610.8372 1.5535 1.7030 PRESSURE: 39603500 111.723 91.8178 -111.526 91.8178 63.0188 -183.903 -111.526 -183.903 410.921 GPRESSURE: 39603500 15.2841 125.656 -142.306 60.1153 70.6688 -264.773 -23.9012 -57.6348 496.078 PRESSAVG: 39603500 26.6464 -25.827 -11.4683 -25.827 -26.7607 3.86487 -11.4683 3.86487 -16.1991 GPRESSAVG: 39603500 28.2499 -25.6322 -12.4949 -26.8016 -25.8156 1.92469 -11.2337 4.53712 -16.7235 TIMING: 39603500 CPU: 8871.26, 0.00974056/step Wall: 8871.26, 0.00974056/step, 28.1299 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39603500 1905.5909 10606.5373 6885.0190 98.2955 -81218.0101 638.3260 0.0000 0.0000 24529.5290 -36554.7125 311.7244 -61084.2415 -36383.4284 311.6589 195.2207 194.0103 350438.7650 -5.4378 -4.7631 PRESSURE: 39604000 270.064 -2.15889 -79.4 -2.15889 296.564 118.182 -79.4 118.182 1029.24 GPRESSURE: 39604000 342.514 -4.42198 -51.2693 -121.626 264.55 193.71 -161.973 99.7806 998.225 PRESSAVG: 39604000 22.0441 -32.4501 -14.1496 -32.4501 -21.65 53.5117 -14.1496 53.5117 18.2297 GPRESSAVG: 39604000 22.2284 -31.6004 -13.1015 -31.9429 -21.6313 54.2697 -15.3604 53.4916 18.3473 TIMING: 39604000 CPU: 8876.11, 0.00969039/step Wall: 8876.11, 0.00969039/step, 27.9837 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39604000 1891.5526 10457.9905 6860.0247 86.7231 -81242.7856 708.5450 0.0000 0.0000 24406.2292 -36831.7203 310.1575 -61237.9496 -36665.3228 312.0983 531.9549 535.0964 350647.3137 6.2079 6.3148 LDB: ============= START OF LOAD BALANCING ============== 8879.27 LDB: ============== END OF LOAD BALANCING =============== 8879.27 LDB: =============== DONE WITH MIGRATION ================ 8879.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8879.66 LDB: Largest compute 2523 load 0.043361 is 13.2% of average load 0.328342 LDB: Average compute 0.012424 is 3.8% of average load 0.328342 LDB: TIME 8879.67 LOAD: AVG 0.328342 MAX 0.3531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3860.38 MB LDB: TIME 8879.67 LOAD: AVG 0.328342 MAX 0.3531 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: TIME 8879.67 LOAD: AVG 0.328342 MAX 0.347726 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3860.38 MB LDB: ============== END OF LOAD BALANCING =============== 8879.67 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8879.68 PRESSURE: 39604500 -214.408 -222.334 30.7786 -222.334 -181.592 197.436 30.7786 197.436 164.072 GPRESSURE: 39604500 -204.568 -138.9 -20.0282 -167.344 -85.384 146.205 73.2328 133.12 146.145 PRESSAVG: 39604500 -46.4143 -41.3792 9.63716 -41.3792 89.6671 30.7309 9.63716 30.7309 -14.3758 GPRESSAVG: 39604500 -46.9234 -41.49 8.52948 -39.9861 89.9288 30.8536 11.3788 29.8346 -14.1107 TIMING: 39604500 CPU: 8880.99, 0.00976151/step Wall: 8880.99, 0.00976151/step, 28.1877 hours remaining, 3860.378906 MB of memory in use. ENERGY: 39604500 1952.0711 10514.4354 6846.4383 84.9918 -81470.5783 718.0774 0.0000 0.0000 24468.9271 -36885.6373 310.9543 -61354.5644 -36709.7946 310.9327 -77.3092 -47.9358 349386.6173 9.6257 9.6316 WRITING COORDINATES TO DCD FILE AT STEP 39605000 WRITING COORDINATES TO RESTART FILE AT STEP 39605000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39605000 -663.751 456.779 170.733 456.779 -158.959 126.337 170.733 126.337 -126.518 GPRESSURE: 39605000 -412.785 429.757 270.916 377.723 -220.809 -27.1237 -99.3903 221.95 -278.956 PRESSAVG: 39605000 -5.0919 11.129 -14.2966 11.129 -20.7633 -4.52034 -14.2966 -4.52034 14.7559 GPRESSAVG: 39605000 -6.3339 10.8615 -13.6567 10.6201 -19.9282 -5.09874 -14.6532 -7.27245 14.8654 TIMING: 39605000 CPU: 8885.94, 0.00990842/step Wall: 8885.94, 0.00990842/step, 28.6106 hours remaining, 3866.378906 MB of memory 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 1888.9586 10503.0890 6839.2767 96.4515 -81085.3247 407.3186 0.0000 0.0000 24446.3241 -36903.9063 310.6671 -61350.2304 -36728.9774 311.5654 -316.4091 -304.1832 351148.9306 -3.6998 -3.7989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39605000 WRITING VELOCITIES TO RESTART FILE AT STEP 39605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39605500 201.574 193.486 -16.7997 193.486 168.428 198.616 -16.7997 198.616 40.7848 GPRESSURE: 39605500 403.926 66.8686 -226.946 -28.1509 87.9963 201.57 105.725 165.653 -19.3785 PRESSAVG: 39605500 -14.6036 23.8036 -54.581 23.8036 0.531607 3.14742 -54.581 3.14742 -1.21756 GPRESSAVG: 39605500 -13.9884 26.5478 -55.0012 24.6641 1.50068 2.90186 -55.0511 3.74562 -3.20613 TIMING: 39605500 CPU: 8890.86, 0.00984287/step Wall: 8890.86, 0.00984287/step, 28.4199 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39605500 1929.8201 10606.7164 6841.7541 90.9990 -81301.1902 515.9995 0.0000 0.0000 24540.2509 -36775.6502 311.8607 -61315.9011 -36602.0014 311.1088 136.9287 157.5147 350521.7028 -5.0965 -5.2313 LDB: ============= START OF LOAD BALANCING ============== 8895.01 LDB: ============== END OF LOAD BALANCING =============== 8895.01 LDB: =============== DONE WITH MIGRATION ================ 8895.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8895.41 LDB: Largest compute 100 load 0.044735 is 13.5% of average load 0.330637 LDB: Average compute 0.012433 is 3.8% of average load 0.330637 LDB: TIME 8895.41 LOAD: AVG 0.330637 MAX 0.35535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 8895.41 LOAD: AVG 0.330637 MAX 0.35535 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 8895.41 LOAD: AVG 0.330637 MAX 0.350184 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 8895.41 LDB: =============== DONE WITH MIGRATION ================ 8895.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 39606000 -216.488 193.059 -50.3423 193.059 -76.6483 551.949 -50.3423 551.949 764.481 GPRESSURE: 39606000 -290.72 48.9918 20.7244 275.752 99.9624 545.716 -184.427 539.122 773.005 PRESSAVG: 39606000 -74.7969 -22.336 4.48135 -22.336 89.8442 -4.49659 4.48135 -4.49659 -1.09489 GPRESSAVG: 39606000 -75.1753 -24.2711 3.13133 -21.1459 88.4839 -4.2389 5.54558 -4.95654 -1.49618 TIMING: 39606000 CPU: 8895.74, 0.00975998/step Wall: 8895.74, 0.00975997/step, 28.1792 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39606000 1894.4077 10331.0853 6853.1973 83.1208 -81522.2715 738.6461 0.0000 0.0000 24677.9857 -36943.8286 313.6111 -61621.8143 -36759.8919 311.6452 157.1151 194.0824 350310.5001 4.6508 3.9375 PRESSURE: 39606500 145.147 191.241 -16.7683 191.241 -448.881 74.215 -16.7683 74.215 -308.542 GPRESSURE: 39606500 7.35886 173.166 95.2634 168.368 -373.513 10.27 -239.301 96.667 -229.366 PRESSAVG: 39606500 -3.1166 2.72502 -46.9681 2.72502 43.1078 -37.738 -46.9681 -37.738 20.7836 GPRESSAVG: 39606500 -3.60753 4.2065 -45.1277 3.00857 43.5247 -36.3497 -46.7762 -37.5426 21.6931 TIMING: 39606500 CPU: 8900.6, 0.00972218/step Wall: 8900.6, 0.00972219/step, 28.0688 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39606500 1978.1087 10574.5637 6874.9354 88.8293 -81197.0696 326.2073 0.0000 0.0000 24401.8805 -36952.5447 310.1023 -61354.4251 -36777.8663 311.7235 -204.0922 -198.5067 348866.4150 20.2583 20.5368 PRESSURE: 39607000 74.9844 -595.991 -115.447 -595.991 88.4968 -196.264 -115.447 -196.264 -245.006 GPRESSURE: 39607000 113.304 -528.986 -115.291 -328.475 182.053 -100.019 -58.7378 -188.975 -355.134 PRESSAVG: 39607000 15.1927 -41.1113 2.91174 -41.1113 33.3005 -68.6983 2.91174 -68.6983 21.8652 GPRESSAVG: 39607000 14.802 -40.8681 4.19745 -41.2655 33.7143 -67.1424 3.04059 -68.6249 22.3024 TIMING: 39607000 CPU: 8905.47, 0.00974167/step Wall: 8905.47, 0.00974167/step, 28.1236 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39607000 1946.0931 10321.4733 6911.4254 84.1260 -81236.7150 490.9443 0.0000 0.0000 24463.0265 -37019.6264 310.8793 -61482.6529 -36846.2999 310.5581 -27.1750 -19.9255 349889.5103 23.4528 23.6063 LDB: ============= START OF LOAD BALANCING ============== 8910.58 LDB: ============== END OF LOAD BALANCING =============== 8910.58 LDB: =============== DONE WITH MIGRATION ================ 8910.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8910.97 LDB: Largest compute 100 load 0.045217 is 13.7% of average load 0.329971 LDB: Average compute 0.012450 is 3.8% of average load 0.329971 LDB: TIME 8910.98 LOAD: AVG 0.329971 MAX 0.35731 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 8910.98 LOAD: AVG 0.329971 MAX 0.35731 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 8910.98 LOAD: AVG 0.329971 MAX 0.349611 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 8910.98 LDB: =============== DONE WITH MIGRATION ================ 8910.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 39607500 -358.117 16.4084 98.3248 16.4084 -548.764 320.08 98.3248 320.08 -151.1 GPRESSURE: 39607500 -310.505 37.5733 16.7961 36.9029 -491.944 276.367 107.208 253.67 -220.872 PRESSAVG: 39607500 -0.957928 -22.724 -0.623916 -22.724 -22.0839 -3.90429 -0.623916 -3.90429 -22.5785 GPRESSAVG: 39607500 -1.44947 -23.0964 -2.14125 -23.4991 -23.145 -5.03918 0.781157 -3.37108 -21.9706 TIMING: 39607500 CPU: 8910.37, 0.00978466/step Wall: 8910.37, 0.00978466/step, 28.2464 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39607500 1909.8585 10527.9545 6906.0076 117.8405 -81157.5774 376.1347 0.0000 0.0000 24414.7057 -36905.0760 310.2653 -61319.7817 -36718.6564 310.5397 -352.6606 -341.1070 350046.5835 -15.2068 -15.5217 PRESSURE: 39608000 36.2574 -203.776 241.68 -203.776 -29.2669 315.655 241.68 315.655 643.304 GPRESSURE: 39608000 90.5165 -252.002 176.914 -226.293 71.5206 379.831 571.529 245.1 567.506 PRESSAVG: 39608000 30.5196 -41.5592 -12.4402 -41.5592 -47.076 -13.7142 -12.4402 -13.7142 25.9811 GPRESSAVG: 39608000 30.938 -43.72 -10.2191 -41.5455 -47.1848 -13.0492 -12.8122 -12.8286 24.6533 TIMING: 39608000 CPU: 8915.27, 0.00981529/step Wall: 8915.27, 0.00981529/step, 28.3335 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39608000 1930.0130 10634.6883 6805.2158 90.7693 -81494.0033 616.8110 0.0000 0.0000 24395.1739 -37021.3320 310.0170 -61416.5059 -36840.3241 310.8063 216.7650 243.1810 349783.4543 3.1416 2.8021 PRESSURE: 39608500 -158.889 76.5104 -311.485 76.5104 -261.707 -120.691 -311.485 -120.691 261.675 GPRESSURE: 39608500 -192.74 90.1453 -160.575 -95.101 -131.638 -179.561 -148.156 -41.5073 232.886 PRESSAVG: 39608500 23.4603 -59.2361 -74.492 -59.2361 -21.5146 -35.5945 -74.492 -35.5945 20.7551 GPRESSAVG: 39608500 23.3352 -57.435 -75.5061 -58.5231 -20.8337 -33.6223 -75.7184 -37.5767 21.0484 TIMING: 39608500 CPU: 8920.16, 0.00978131/step Wall: 8920.16, 0.0097813/step, 28.234 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39608500 1886.4723 10533.5466 6849.6145 91.8362 -81362.7786 642.9500 0.0000 0.0000 24468.3722 -36889.9869 310.9473 -61358.3590 -36720.2669 311.5299 -52.9734 -30.4974 349013.5079 7.5669 7.8500 LDB: ============= START OF LOAD BALANCING ============== 8926.29 LDB: ============== END OF LOAD BALANCING =============== 8926.29 LDB: =============== DONE WITH MIGRATION ================ 8926.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8926.68 LDB: Largest compute 2523 load 0.044804 is 13.6% of average load 0.329961 LDB: Average compute 0.012447 is 3.8% of average load 0.329961 LDB: TIME 8926.69 LOAD: AVG 0.329961 MAX 0.361806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 8926.69 LOAD: AVG 0.329961 MAX 0.361806 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 8926.69 LOAD: AVG 0.329961 MAX 0.349333 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 8926.69 LDB: =============== DONE WITH MIGRATION ================ 8926.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 39609000 14.5097 157.151 -370.624 157.151 -95.3347 185.184 -370.624 185.184 -125.38 GPRESSURE: 39609000 26.7376 205.248 -244.178 141.85 -127.725 33.4371 -260.621 117.316 -58.8172 PRESSAVG: 39609000 -34.2977 -3.75761 -13.1611 -3.75761 21.0977 -28.5429 -13.1611 -28.5429 24.8515 GPRESSAVG: 39609000 -35.44 -1.5473 -13.5117 -7.30669 20.2926 -27.8289 -12.7489 -28.9494 25.0312 TIMING: 39609000 CPU: 8925.09, 0.00985709/step Wall: 8925.09, 0.00985709/step, 28.4514 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39609000 1916.5282 10490.2694 6865.9923 90.1174 -81541.1962 577.7315 0.0000 0.0000 24669.0343 -36931.5230 313.4973 -61600.5573 -36752.6033 311.1906 -68.7348 -53.2683 349386.2697 3.8838 3.2946 PRESSURE: 39609500 58.3665 -144.825 -172.797 -144.825 214.653 -179.584 -172.797 -179.584 426.137 GPRESSURE: 39609500 -40.9143 -265.652 -179.738 -17.734 319.394 11.903 -15.5605 -302.141 445.108 PRESSAVG: 39609500 -45.4846 -25.118 -15.7882 -25.118 41.0087 -29.9831 -15.7882 -29.9831 1.70269 GPRESSAVG: 39609500 -44.8855 -24.0375 -18.0484 -25.3667 40.6745 -30.5431 -16.5493 -28.7636 2.91779 TIMING: 39609500 CPU: 8930.03, 0.00987599/step Wall: 8930.03, 0.00987599/step, 28.5046 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39609500 1838.4538 10597.5784 6861.8378 92.8499 -81534.5898 668.5556 0.0000 0.0000 24499.5649 -36975.7493 311.3437 -61475.3142 -36800.3338 311.3161 233.0520 241.1961 349898.4836 -0.9244 -0.4311 PRESSURE: 39610000 619.281 -229.323 -271.095 -229.323 253.843 62.6627 -271.095 62.6627 -251.374 GPRESSURE: 39610000 578.19 33.7303 -257.866 -71.8522 303.19 -136.243 -127.044 -67.5551 -226.383 PRESSAVG: 39610000 31.4068 -30.9836 -56.2206 -30.9836 29.9896 -40.4 -56.2206 -40.4 9.60526 GPRESSAVG: 39610000 30.6486 -31.1448 -55.1086 -29.7371 28.5891 -40.4033 -54.2308 -42.1476 9.92538 TIMING: 39610000 CPU: 8934.95, 0.00984515/step Wall: 8934.95, 0.00984516/step, 28.4142 hours remaining, 3866.378906 MB of memory 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 1927.8350 10447.9074 6889.0149 89.5964 -81722.4624 789.4003 0.0000 0.0000 24461.1326 -37117.5757 310.8553 -61578.7083 -36937.9513 310.5758 207.2500 218.3322 350068.6485 23.6672 23.0544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39610000 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: 39610500 -173.681 -79.7832 5.8628 -79.7832 -294.647 -153.719 5.8628 -153.719 -588.545 GPRESSURE: 39610500 -81.7185 -5.45009 -167.528 -141.529 -297.288 -196.963 -24.0495 22.6538 -572.524 PRESSAVG: 39610500 7.45817 -45.9101 -8.26905 -45.9101 8.90087 -19.0439 -8.26905 -19.0439 -3.14192 GPRESSAVG: 39610500 9.75203 -46.2529 -8.70589 -46.2748 7.99814 -17.0992 -8.65312 -16.1366 -3.47957 TIMING: 39610500 CPU: 8939.86, 0.00981851/step Wall: 8939.86, 0.00981851/step, 28.3359 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39610500 1910.2716 10423.0793 6889.8300 83.0178 -81743.1051 764.1217 0.0000 0.0000 24544.4520 -37128.3328 311.9141 -61672.7848 -36949.1879 309.9125 -352.2909 -317.1770 351485.3496 4.4057 4.7569 LDB: ============= START OF LOAD BALANCING ============== 8942.05 LDB: ============== END OF LOAD BALANCING =============== 8942.05 LDB: =============== DONE WITH MIGRATION ================ 8942.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8942.45 LDB: Largest compute 100 load 0.046866 is 14.2% of average load 0.329035 LDB: Average compute 0.012447 is 3.8% of average load 0.329035 LDB: TIME 8942.45 LOAD: AVG 0.329035 MAX 0.355591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 8942.45 LOAD: AVG 0.329035 MAX 0.355591 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 8942.45 LOAD: AVG 0.329035 MAX 0.348597 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 8942.45 LDB: =============== DONE WITH MIGRATION ================ 8942.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 39611000 673.525 144.006 -105.937 144.006 158.101 -124.756 -105.937 -124.756 300.993 GPRESSURE: 39611000 754.563 194.757 -62.2709 -100.296 94.2478 8.77576 -194.968 -107.078 285.809 PRESSAVG: 39611000 -0.268932 -26.2726 5.2919 -26.2726 22.6343 21.2631 5.2919 21.2631 -17.2108 GPRESSAVG: 39611000 -0.335705 -26.5812 5.73855 -27.6066 21.7887 21.2777 4.83682 18.8282 -17.2623 TIMING: 39611000 CPU: 8944.77, 0.009825/step Wall: 8944.77, 0.009825/step, 28.3533 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39611000 1885.2224 10361.4387 6902.3317 106.2126 -81437.9707 688.7925 0.0000 0.0000 24522.7723 -36971.2005 311.6386 -61493.9727 -36797.4914 310.8649 377.5395 378.2065 348833.5391 1.7182 1.3969 PRESSURE: 39611500 -172.021 -257.198 -60.8436 -257.198 -202.289 270.583 -60.8436 270.583 -143.987 GPRESSURE: 39611500 -77.7027 -377.699 0.866949 -154.398 -128.421 251.097 -290.936 55.5097 -206.217 PRESSAVG: 39611500 -38.9288 13.3087 19.98 13.3087 53.8363 -17.2425 19.98 -17.2425 7.47804 GPRESSAVG: 39611500 -42.296 12.8971 19.8798 12.4642 53.6559 -18.0381 18.2593 -17.2821 7.91977 TIMING: 39611500 CPU: 8949.66, 0.00976096/step Wall: 8949.66, 0.00976096/step, 28.1671 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39611500 1974.1610 10256.0233 6876.9714 96.7275 -81373.5922 665.9270 0.0000 0.0000 24476.2119 -37027.5701 311.0469 -61503.7820 -36837.4095 311.1032 -172.7658 -137.4466 349950.8911 7.4618 6.4265 PRESSURE: 39612000 -255.771 -237.408 -270.947 -237.408 348.635 8.34053 -270.947 8.34053 574.125 GPRESSURE: 39612000 -114.954 -167.808 -327.678 -309.948 307.741 34.5731 -186 -99.9711 552.445 PRESSAVG: 39612000 -32.4784 -40.173 -45.9127 -40.173 48.1288 24.6236 -45.9127 24.6236 -8.05051 GPRESSAVG: 39612000 -32.0169 -39.7995 -46.916 -37.8428 48.6681 24.4333 -45.5765 24.4811 -8.24917 TIMING: 39612000 CPU: 8954.52, 0.00972533/step Wall: 8954.52, 0.00972533/step, 28.063 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39612000 1927.6271 10425.9827 6872.8498 87.4034 -81340.7715 571.2538 0.0000 0.0000 24347.8802 -37107.7745 309.4160 -61455.6547 -36934.7359 310.0215 222.3297 248.4103 349179.0343 2.5333 2.8007 LDB: ============= START OF LOAD BALANCING ============== 8957.67 LDB: ============== END OF LOAD BALANCING =============== 8957.67 LDB: =============== DONE WITH MIGRATION ================ 8957.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8958.05 LDB: Largest compute 100 load 0.045223 is 13.7% of average load 0.330231 LDB: Average compute 0.012490 is 3.8% of average load 0.330231 LDB: TIME 8958.05 LOAD: AVG 0.330231 MAX 0.361941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 8958.06 LOAD: AVG 0.330231 MAX 0.361941 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 8958.06 LOAD: AVG 0.330231 MAX 0.349334 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 8958.06 LDB: =============== DONE WITH MIGRATION ================ 8958.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39612500 -196.688 127.276 177.436 127.276 61.2207 -76.7276 177.436 -76.7276 -45.7526 GPRESSURE: 39612500 -147.895 211.866 99.8547 20.0157 49.3597 -182.178 146.779 -33.437 9.83508 PRESSAVG: 39612500 -84.0203 4.60404 -13.655 4.60404 72.5093 33.5076 -13.655 33.5076 19.4355 GPRESSAVG: 39612500 -82.8391 3.6631 -13.1227 6.01634 73.1019 33.6768 -13.5227 32.3399 19.422 TIMING: 39612500 CPU: 8959.39, 0.0097425/step Wall: 8959.39, 0.0097425/step, 28.1112 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39612500 1922.7530 10416.6692 6905.2723 98.4769 -81188.3929 548.0522 0.0000 0.0000 24324.5572 -36972.6122 309.1196 -61297.1694 -36796.5790 309.5365 -60.4066 -29.5667 350775.4362 2.6415 3.2283 PRESSURE: 39613000 27.1419 -243.558 70.9833 -243.558 123.67 8.2804 70.9833 8.2804 -47.36 GPRESSURE: 39613000 -55.543 -186.398 177.725 -172.713 27.791 4.42932 136.23 -117.663 126.06 PRESSAVG: 39613000 -57.6043 -7.34767 -22.7026 -7.34767 61.369 17.8067 -22.7026 17.8067 27.7435 GPRESSAVG: 39613000 -57.6084 -5.86916 -21.5857 -8.72966 61.8718 18.3502 -23.1585 16.9161 27.5399 TIMING: 39613000 CPU: 8964.26, 0.0097504/step Wall: 8964.26, 0.0097504/step, 28.1326 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39613000 1907.4833 10389.9791 6869.3287 98.9781 -81192.1309 547.1203 0.0000 0.0000 24437.4603 -36941.7811 310.5544 -61379.2414 -36764.9942 310.0390 34.4841 32.7693 350080.0783 10.5027 10.6011 PRESSURE: 39613500 -276.61 282.817 508.723 282.817 -221.676 286.763 508.723 286.763 -476.282 GPRESSURE: 39613500 -397.208 283.717 440.768 20.4775 -120.111 153.064 417.921 169.399 -381.328 PRESSAVG: 39613500 -46.7665 -0.110969 23.2162 -0.110969 86.6183 32.8188 23.2162 32.8188 -0.0597511 GPRESSAVG: 39613500 -46.056 -1.02176 24.7094 -0.145722 87.1372 33.8204 22.4647 34.1027 0.8997 TIMING: 39613500 CPU: 8969.16, 0.00978333/step Wall: 8969.16, 0.00978333/step, 28.2263 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39613500 1945.7650 10536.6472 6890.8892 91.3753 -81446.2024 648.5256 0.0000 0.0000 24324.4290 -37008.5711 309.1180 -61333.0001 -36839.4776 310.2121 -324.8559 -299.5494 350454.7447 13.2640 13.9937 LDB: ============= START OF LOAD BALANCING ============== 8973.31 LDB: ============== END OF LOAD BALANCING =============== 8973.31 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8973.31 LDB: ============= START OF LOAD BALANCING ============== 8973.7 LDB: Largest compute 100 load 0.045876 is 13.9% of average load 0.330168 LDB: Average compute 0.012465 is 3.8% of average load 0.330168 LDB: TIME 8973.7 LOAD: AVG 0.330168 MAX 0.360882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 8973.71 LOAD: AVG 0.330168 MAX 0.360882 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 8973.71 LOAD: AVG 0.330168 MAX 0.349145 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 8973.71 LDB: =============== DONE WITH MIGRATION ================ 8973.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39614000 633.174 -50.6464 22.853 -50.6464 450.418 418.202 22.853 418.202 957.14 GPRESSURE: 39614000 483.678 50.4127 199.312 -175.855 539.412 433.811 -2.1378 173.855 1142.09 PRESSAVG: 39614000 10.862 5.40911 -5.88059 5.40911 39.1168 -27.6979 -5.88059 -27.6979 20.3177 GPRESSAVG: 39614000 11.3084 4.72117 -7.16241 6.57469 41.009 -25.9617 -4.04141 -27.9649 18.8985 TIMING: 39614000 CPU: 8974.04, 0.00977474/step Wall: 8974.04, 0.00977475/step, 28.2001 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39614000 1861.6184 10387.0720 6887.0673 98.9948 -81587.9870 816.1012 0.0000 0.0000 24429.2558 -37107.8775 310.4502 -61537.1333 -36922.1487 311.5076 680.2439 721.7279 349842.2901 23.4322 23.7386 PRESSURE: 39614500 425.606 -83.6861 -74.7933 -83.6861 110.905 -288.595 -74.7933 -288.595 -283.898 GPRESSURE: 39614500 312.248 -132.939 -82.0337 -147.764 246.203 -271.035 -221.896 -311.948 -217.915 PRESSAVG: 39614500 -16.3898 50.1524 5.1652 50.1524 88.8613 -10.5161 5.1652 -10.5161 0.899313 GPRESSAVG: 39614500 -15.5511 49.9311 3.96207 48.9809 90.5677 -10.5507 5.77859 -10.8826 0.993459 TIMING: 39614500 CPU: 8978.89, 0.00969202/step Wall: 8978.89, 0.00969202/step, 27.9601 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39614500 1910.4728 10501.0340 6855.6560 81.1601 -81441.2937 733.2824 0.0000 0.0000 24484.6921 -36874.9964 311.1547 -61359.6884 -36702.0061 310.4219 84.2045 113.5119 349744.8070 24.4569 25.3367 WRITING COORDINATES TO DCD FILE AT STEP 39615000 WRITING COORDINATES TO RESTART FILE AT STEP 39615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39615000 260.912 -445.68 116.831 -445.68 -193.293 137.087 116.831 137.087 -74.7653 GPRESSURE: 39615000 329.986 -470.253 273.813 -459.44 -199.505 223.118 -29.266 233.839 -42.0985 PRESSAVG: 39615000 0.357306 17.7416 -21.7448 17.7416 8.67014 16.4721 -21.7448 16.4721 -1.57273 GPRESSAVG: 39615000 -0.101034 19.1791 -20.5816 16.8891 9.5441 17.6018 -22.7245 16.5236 -1.87186 TIMING: 39615000 CPU: 8983.78, 0.00977813/step Wall: 8983.78, 0.00977812/step, 28.2072 hours remaining, 3866.378906 MB of memory 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 1912.5189 10401.9973 6883.3246 97.0075 -81629.9728 826.9081 0.0000 0.0000 24563.5891 -36944.6273 312.1573 -61508.2164 -36766.7323 310.3904 -2.3822 29.4607 350813.8231 2.4849 2.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39615000 WRITING VELOCITIES TO RESTART FILE AT STEP 39615000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8988.9 LDB: ============== END OF LOAD BALANCING =============== 8988.9 LDB: =============== DONE WITH MIGRATION ================ 8988.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8989.29 LDB: Largest compute 100 load 0.046746 is 14.2% of average load 0.328973 LDB: Average compute 0.012417 is 3.8% of average load 0.328973 LDB: TIME 8989.29 LOAD: AVG 0.328973 MAX 0.353466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 8989.29 LOAD: AVG 0.328973 MAX 0.353466 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 8989.29 LOAD: AVG 0.328973 MAX 0.348168 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 8989.3 LDB: =============== DONE WITH MIGRATION ================ 8989.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39615500 402.136 -65.0345 37.5294 -65.0345 508.182 97.8188 37.5294 97.8188 735.025 GPRESSURE: 39615500 417.588 -46.9718 58.1505 -88.0583 602.399 105.43 -189.247 71.0436 649.824 PRESSAVG: 39615500 30.519 -28.7503 0.491452 -28.7503 31.3208 -15.2077 0.491452 -15.2077 -8.70805 GPRESSAVG: 39615500 32.3269 -29.7106 2.74927 -29.8197 32.692 -14.0001 1.23101 -14.6526 -9.15431 TIMING: 39615500 CPU: 8988.67, 0.00978184/step Wall: 8988.67, 0.00978184/step, 28.2165 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39615500 1868.6394 10569.9079 6923.1460 99.7335 -81354.8917 649.5780 0.0000 0.0000 24458.4931 -36785.3937 310.8217 -61243.8868 -36615.2533 310.8806 548.4478 556.6037 350836.6806 17.7106 18.6215 PRESSURE: 39616000 -172.076 130.074 -18.8499 130.074 34.5404 224.151 -18.8499 224.151 -38.6809 GPRESSURE: 39616000 -175.215 -102.764 -87.6716 5.81109 202.279 190.159 -217.426 348.043 -72.0261 PRESSAVG: 39616000 -44.0994 -40.4285 17.7473 -40.4285 74.2454 16.4387 17.7473 16.4387 8.88342 GPRESSAVG: 39616000 -45.3742 -39.0018 18.5876 -40.3496 73.739 15.1234 18.169 15.923 9.1855 TIMING: 39616000 CPU: 8993.49, 0.00964086/step Wall: 8993.49, 0.00964085/step, 27.8085 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39616000 1846.3823 10510.1096 6947.9086 107.7063 -81370.7931 680.4723 0.0000 0.0000 24462.5537 -36815.6603 310.8733 -61278.2140 -36645.0301 310.9604 -58.7390 -14.9876 351715.9646 13.0098 12.5167 PRESSURE: 39616500 -481.389 -230.334 303.378 -230.334 -471.358 -246.271 303.378 -246.271 6.24723 GPRESSURE: 39616500 -499.95 -103.897 313.365 -388.544 -325.626 -239.45 79.9151 -187.258 -74.7807 PRESSAVG: 39616500 31.1208 -34.7253 -50.9223 -34.7253 18.8902 -82.7803 -50.9223 -82.7803 -9.68468 GPRESSAVG: 39616500 31.298 -34.4188 -51.8897 -34.2392 18.829 -81.7823 -51.3697 -84.2689 -10.408 TIMING: 39616500 CPU: 8998.3, 0.00961575/step Wall: 8998.3, 0.00961576/step, 27.7348 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39616500 1936.3132 10468.3302 6895.3409 89.0570 -81043.0111 401.2222 0.0000 0.0000 24299.4485 -36953.2990 308.8006 -61252.7475 -36779.1938 309.2930 -315.5002 -300.1187 351279.4092 13.4421 13.2397 LDB: ============= START OF LOAD BALANCING ============== 9004.36 LDB: ============== END OF LOAD BALANCING =============== 9004.36 LDB: =============== DONE WITH MIGRATION ================ 9004.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9004.75 LDB: Largest compute 100 load 0.043483 is 13.1% of average load 0.331165 LDB: Average compute 0.012507 is 3.8% of average load 0.331165 LDB: TIME 9004.75 LOAD: AVG 0.331165 MAX 0.357886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9004.76 LOAD: AVG 0.331165 MAX 0.357886 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9004.76 LOAD: AVG 0.331165 MAX 0.350772 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9004.76 LDB: =============== DONE WITH MIGRATION ================ 9004.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39617000 -365.629 -91.8468 -161.028 -91.8468 -5.71181 -168.3 -161.028 -168.3 -126.696 GPRESSURE: 39617000 -358.165 -320.546 -180.297 -84.8814 166.339 -289.147 -37.5247 -135.08 -221.986 PRESSAVG: 39617000 91.1206 -13.7649 28.4812 -13.7649 -60.9662 -70.1962 28.4812 -70.1962 -18.1212 GPRESSAVG: 39617000 89.6036 -14.7641 29.3235 -13.9034 -60.2613 -70.6139 27.6548 -67.7295 -16.9477 TIMING: 39617000 CPU: 9003.16, 0.00972996/step Wall: 9003.16, 0.00972996/step, 28.0628 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39617000 1979.9200 10381.5556 6887.4259 94.1581 -81517.7658 738.2168 0.0000 0.0000 24514.0198 -36922.4695 311.5274 -61436.4893 -36740.7456 310.1858 -166.0123 -137.9371 350189.0481 4.0111 4.1315 PRESSURE: 39617500 408.808 192.193 22.2116 192.193 -381.683 -427.527 22.2116 -427.527 -105.299 GPRESSURE: 39617500 319.031 174.013 133.617 241.376 -160.874 -376.039 161.857 -379.821 -178.173 PRESSAVG: 39617500 20.0234 5.72503 -20.4556 5.72503 -31.4462 44.3495 -20.4556 44.3495 -12.3775 GPRESSAVG: 39617500 20.9795 5.18423 -18.8683 5.01204 -32.5744 45.3621 -17.8073 45.8389 -14.2606 TIMING: 39617500 CPU: 9008.01, 0.00969628/step Wall: 9008.01, 0.00969628/step, 27.9643 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39617500 1917.0771 10384.0004 6899.5000 93.1673 -81260.1258 710.7741 0.0000 0.0000 24387.1510 -36868.4559 309.9151 -61255.6069 -36680.7221 311.0786 -26.0582 -6.6722 350122.6630 -7.9334 -8.6185 PRESSURE: 39618000 -138.168 19.219 210.97 19.219 -201.817 110.158 210.97 110.158 -460.638 GPRESSURE: 39618000 -301.714 151.898 258.393 -128.452 -214.089 118.206 34.5509 121.67 -255.548 PRESSAVG: 39618000 54.243 -7.19866 7.7902 -7.19866 -29.5586 73.3137 7.7902 73.3137 -13.9049 GPRESSAVG: 39618000 52.9713 -4.93492 7.26436 -8.42201 -29.0406 74.806 6.4103 72.2495 -12.2652 TIMING: 39618000 CPU: 9012.87, 0.00972739/step Wall: 9012.87, 0.00972739/step, 28.0527 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39618000 1870.2966 10598.4121 6859.9090 110.3398 -81134.0890 390.6757 0.0000 0.0000 24406.9846 -36897.4713 310.1671 -61304.4558 -36727.5115 310.8781 -266.8744 -257.1169 351514.1650 3.5932 3.8885 PRESSURE: 39618500 10.4064 273.15 32.1139 273.15 -259.76 -9.53453 32.1139 -9.53453 17.9065 GPRESSURE: 39618500 59.8147 99.1673 89.548 -27.0164 -215.355 -0.656923 6.57507 82.0953 -36.7106 PRESSAVG: 39618500 73.7407 13.8141 -2.20004 13.8141 -29.5578 -24.6079 -2.20004 -24.6079 -15.1565 GPRESSAVG: 39618500 73.2567 12.561 -0.393063 11.9107 -29.132 -25.6052 -1.841 -22.3987 -16.1504 TIMING: 39618500 CPU: 9017.72, 0.0096809/step Wall: 9017.72, 0.0096809/step, 27.9173 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39618500 1910.1201 10484.9132 6951.6684 85.5896 -81273.3341 591.9990 0.0000 0.0000 24302.2361 -36946.8078 308.8360 -61249.0439 -36776.2622 310.6437 -77.1491 -64.0835 351186.1635 9.6755 9.3248 LDB: ============= START OF LOAD BALANCING ============== 9019.9 LDB: ============== END OF LOAD BALANCING =============== 9019.9 LDB: =============== DONE WITH MIGRATION ================ 9019.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9020.29 LDB: Largest compute 2463 load 0.042136 is 12.8% of average load 0.329554 LDB: Average compute 0.012447 is 3.8% of average load 0.329554 LDB: TIME 9020.29 LOAD: AVG 0.329554 MAX 0.368791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9020.29 LOAD: AVG 0.329554 MAX 0.368791 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9020.29 LOAD: AVG 0.329554 MAX 0.347986 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9020.3 LDB: =============== DONE WITH MIGRATION ================ 9020.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39619000 -243.92 76.0542 -85.4229 76.0542 61.4816 -7.52909 -85.4229 -7.52909 18.5222 GPRESSURE: 39619000 -335.147 169.824 -160.711 -42.7978 178.082 44.0333 -63.7181 26.8169 55.704 PRESSAVG: 39619000 27.2266 -4.95214 0.0355955 -4.95214 -15.544 -23.7984 0.0355956 -23.7984 10.6111 GPRESSAVG: 39619000 29.3022 -4.54527 -0.698053 -4.08865 -16.725 -23.5685 0.373727 -26.1202 9.18121 TIMING: 39619000 CPU: 9022.59, 0.00974781/step Wall: 9022.59, 0.00974781/step, 28.1089 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39619000 1896.0615 10418.2178 6930.4675 86.3096 -81541.2287 673.1496 0.0000 0.0000 24348.6367 -37188.3861 309.4256 -61537.0228 -37008.6808 310.0702 -54.6386 -33.7871 350343.0715 7.4313 7.2528 PRESSURE: 39619500 500.55 56.3468 198.107 56.3468 630.636 56.3472 198.107 56.3472 -8.35878 GPRESSURE: 39619500 509.127 -109.771 96.5669 -64.5515 677.572 100.74 133.749 11.5012 48.0769 PRESSAVG: 39619500 -62.4799 -7.00523 14.7631 -7.00523 49.3501 71.1564 14.7631 71.1564 2.95738 GPRESSAVG: 39619500 -63.206 -7.0297 15.7495 -4.13991 50.478 70.68 14.1931 71.7918 2.79015 TIMING: 39619500 CPU: 9027.44, 0.00970983/step Wall: 9027.44, 0.00970983/step, 27.998 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39619500 1859.4412 10554.6246 6877.5938 76.1232 -81666.8716 767.5030 0.0000 0.0000 24442.4752 -37089.1106 310.6182 -61531.5859 -36911.5722 309.3259 374.2759 411.5920 349124.3466 -3.3908 -3.3126 WRITING COORDINATES TO DCD FILE AT STEP 39620000 WRITING COORDINATES TO RESTART FILE AT STEP 39620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39620000 177.898 -17.5734 -104.616 -17.5734 -73.154 377.536 -104.616 377.536 -79.8548 GPRESSURE: 39620000 125.472 -24.6421 -38.3037 66.693 2.08388 305.29 -231.643 248.003 -81.1456 PRESSAVG: 39620000 37.0925 -37.6376 1.37533 -37.6376 -79.4888 -10.3738 1.37533 -10.3738 -14.3563 GPRESSAVG: 39620000 37.1586 -37.9257 0.759 -39.7739 -80.2625 -11.5927 1.79114 -10.3189 -14.8044 TIMING: 39620000 CPU: 9032.3, 0.00971733/step Wall: 9032.3, 0.00971733/step, 28.0183 hours remaining, 3866.378906 MB of memory 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 1899.1895 10479.7024 6949.6404 96.7548 -81655.4326 916.6272 0.0000 0.0000 24100.5435 -37212.9749 306.2728 -61313.5184 -37050.8236 310.2674 8.2964 15.4702 351284.6918 -18.9175 -19.3027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39620000 WRITING VELOCITIES TO RESTART FILE AT STEP 39620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9035.51 LDB: ============== END OF LOAD BALANCING =============== 9035.51 LDB: =============== DONE WITH MIGRATION ================ 9035.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9035.89 LDB: Largest compute 2527 load 0.041181 is 12.5% of average load 0.329402 LDB: Average compute 0.012469 is 3.8% of average load 0.329402 LDB: TIME 9035.9 LOAD: AVG 0.329402 MAX 0.355575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9035.9 LOAD: AVG 0.329402 MAX 0.355575 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9035.9 LOAD: AVG 0.329402 MAX 0.348903 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9035.9 LDB: =============== DONE WITH MIGRATION ================ 9035.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 39620500 -41.9488 8.72284 162.235 8.72284 -328.159 -18.4043 162.235 -18.4043 -89.3437 GPRESSURE: 39620500 92.1972 -123.808 134.856 -95.7134 -315.69 60.9395 173.251 83.5609 -187.805 PRESSAVG: 39620500 39.6868 23.1962 9.20083 23.1962 1.36382 -13.6237 9.20083 -13.6237 15.0737 GPRESSAVG: 39620500 40.0373 20.6552 9.52681 23.0943 0.390263 -14.0715 8.62559 -15.0556 15.131 TIMING: 39620500 CPU: 9037.21, 0.00981096/step Wall: 9037.21, 0.00981096/step, 28.2869 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39620500 1916.7551 10383.8458 6881.9756 101.3361 -81767.0354 710.2839 0.0000 0.0000 24554.2429 -37218.5961 312.0385 -61772.8390 -37039.2853 309.3079 -153.1505 -137.0995 350273.5469 18.7081 18.5195 PRESSURE: 39621000 -64.4639 18.6403 84.7388 18.6403 -157.278 -13.1689 84.7388 -13.1689 -79.9811 GPRESSURE: 39621000 -74.3664 112.74 189.302 15.8972 -146.644 -129.097 149.56 61.7082 -31.437 PRESSAVG: 39621000 -26.1103 3.77243 71.5372 3.77243 -29.3079 36.4346 71.5372 36.4346 9.25124 GPRESSAVG: 39621000 -27.5905 5.13094 71.8224 2.92874 -30.0707 35.7217 73.758 36.4348 10.969 TIMING: 39621000 CPU: 9042.08, 0.00975056/step Wall: 9042.08, 0.00975056/step, 28.1114 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39621000 1911.1379 10450.1522 6900.3664 93.4225 -81493.4116 628.3865 0.0000 0.0000 24178.8813 -37331.0647 307.2684 -61509.9460 -37163.2109 309.5019 -100.5744 -84.1492 350554.3646 -15.3890 -15.5641 PRESSURE: 39621500 550.762 184.448 -194.62 184.448 599.56 -41.095 -194.62 -41.095 183.935 GPRESSURE: 39621500 638.565 105.967 -105.844 -31.0895 649.449 17.9256 -157.578 -40.3094 107.258 PRESSAVG: 39621500 25.0517 19.9699 -12.8702 19.9699 -56.6007 -15.5216 -12.8702 -15.5216 -18.8741 GPRESSAVG: 39621500 25.9637 20.0625 -12.6789 21.276 -57.7774 -14.7546 -14.2517 -16.6289 -18.957 TIMING: 39621500 CPU: 9046.95, 0.00974001/step Wall: 9046.95, 0.00974001/step, 28.0796 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39621500 1895.6509 10592.1207 6899.4150 78.7382 -81538.2523 693.1413 0.0000 0.0000 24057.4259 -37321.7604 305.7249 -61379.1863 -37148.9265 309.4700 444.7524 465.0908 350172.6361 -16.8077 -16.9236 LDB: ============= START OF LOAD BALANCING ============== 9051.09 LDB: ============== END OF LOAD BALANCING =============== 9051.09 LDB: =============== DONE WITH MIGRATION ================ 9051.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9051.48 LDB: Largest compute 2653 load 0.041932 is 12.7% of average load 0.329599 LDB: Average compute 0.012501 is 3.8% of average load 0.329599 LDB: TIME 9051.48 LOAD: AVG 0.329599 MAX 0.355608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9051.48 LOAD: AVG 0.329599 MAX 0.355608 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9051.49 LOAD: AVG 0.329599 MAX 0.348954 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9051.49 LDB: =============== DONE WITH MIGRATION ================ 9051.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 39622000 53.0204 -193.336 -130.847 -193.336 -154.408 136.846 -130.847 136.846 -323.946 GPRESSURE: 39622000 22.8297 -187.057 -145.764 -142.985 -47.159 -10.4958 -151.556 241.482 -347.285 PRESSAVG: 39622000 8.69026 -52.3591 25.7055 -52.3591 17.9551 -82.5116 25.7055 -82.5116 -14.7023 GPRESSAVG: 39622000 7.92547 -56.3981 23.66 -50.4595 18.1373 -82.4742 22.7737 -81.8906 -14.1485 TIMING: 39622000 CPU: 9051.82, 0.00973011/step Wall: 9051.82, 0.00973011/step, 28.0497 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39622000 1977.5363 10385.8215 6882.9764 72.6271 -81190.9577 535.9231 0.0000 0.0000 24425.5304 -36910.5429 310.4028 -61336.0733 -36738.3346 310.2837 -141.7779 -123.8715 351080.4267 3.9811 3.9714 PRESSURE: 39622500 379.649 -80.9234 299.492 -80.9234 388.534 -66.1593 299.492 -66.1593 -18.801 GPRESSURE: 39622500 408.975 -182.386 291.646 -135.79 286.918 -130.304 285.651 -52.1242 46.9201 PRESSAVG: 39622500 -37.3738 -25.325 -34.8292 -25.325 39.1166 -22.588 -34.8292 -22.588 30.1401 GPRESSAVG: 39622500 -35.4362 -26.7684 -34.6635 -24.5511 38.1294 -22.1629 -34.4639 -23.4745 29.0403 TIMING: 39622500 CPU: 9056.69, 0.00975281/step Wall: 9056.69, 0.00975281/step, 28.1138 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39622500 1965.4800 10484.7740 6835.3994 71.4604 -81229.2974 507.4124 0.0000 0.0000 24345.1929 -37019.5781 309.3819 -61364.7710 -36841.7889 310.8240 249.7939 247.6043 351467.3236 10.6276 10.5779 PRESSURE: 39623000 749.384 -12.1345 -20.3314 -12.1345 -9.44935 175.283 -20.3314 175.283 492.622 GPRESSURE: 39623000 838.789 -141.162 -119.81 -124.969 -29.0306 182.713 -36.349 -73.8075 478.845 PRESSAVG: 39623000 -14.5504 -13.0679 -13.7471 -13.0679 21.2147 -60.076 -13.7471 -60.076 14.1347 GPRESSAVG: 39623000 -14.866 -12.1063 -13.0236 -13.3415 19.7943 -61.1832 -12.1696 -58.3012 14.0178 TIMING: 39623000 CPU: 9061.58, 0.00977683/step Wall: 9061.58, 0.00977683/step, 28.1817 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39623000 1909.9424 10464.0827 6881.5092 100.3334 -81649.3914 762.7661 0.0000 0.0000 24373.0024 -37157.7553 309.7353 -61530.7577 -36981.4657 310.1963 410.8523 429.5345 349621.7809 6.9330 6.3154 LDB: ============= START OF LOAD BALANCING ============== 9066.65 LDB: ============== END OF LOAD BALANCING =============== 9066.65 LDB: =============== DONE WITH MIGRATION ================ 9066.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9067.04 LDB: Largest compute 78 load 0.041284 is 12.5% of average load 0.329810 LDB: Average compute 0.012445 is 3.8% of average load 0.329810 LDB: TIME 9067.04 LOAD: AVG 0.32981 MAX 0.358155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9067.04 LOAD: AVG 0.32981 MAX 0.358155 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9067.04 LOAD: AVG 0.32981 MAX 0.349415 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9067.05 LDB: =============== DONE WITH MIGRATION ================ 9067.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39623500 -457.558 176.299 -244.582 176.299 -729.441 -93.5392 -244.582 -93.5392 -678.277 GPRESSURE: 39623500 -368.832 227.553 -95.7658 193.067 -735.475 55.8217 -114.458 -28.1798 -688.197 PRESSAVG: 39623500 -4.19937 -41.5998 16.2722 -41.5998 32.0803 -5.73316 16.2722 -5.73316 5.49366 GPRESSAVG: 39623500 -5.35529 -40.9926 16.0023 -40.6399 31.9909 -3.78122 15.1803 -2.31799 2.75355 TIMING: 39623500 CPU: 9066.41, 0.00965675/step Wall: 9066.41, 0.00965675/step, 27.8342 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39623500 1960.6877 10479.1244 6905.6523 97.5177 -81281.9238 412.5177 0.0000 0.0000 24419.6820 -37006.7421 310.3285 -61426.4241 -36831.0944 310.2355 -621.7588 -597.5012 351435.3623 11.1249 9.7964 PRESSURE: 39624000 304.429 -141.045 11.908 -141.045 215.49 137.395 11.908 137.395 667.002 GPRESSURE: 39624000 404.886 -237.571 70.8446 -315.963 203.232 203.553 -119.6 58.6761 653.207 PRESSAVG: 39624000 -3.50628 29.6876 31.3103 29.6876 32.3105 58.8675 31.3103 58.8675 19.3087 GPRESSAVG: 39624000 -2.05729 29.2229 30.263 28.2255 33.3032 58.5637 30.3822 58.8559 18.6745 TIMING: 39624000 CPU: 9071.29, 0.00975378/step Wall: 9071.29, 0.00975378/step, 28.1126 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39624000 1901.4160 10490.5438 6899.5961 101.3549 -81401.4058 728.2140 0.0000 0.0000 24546.7857 -36733.4952 311.9437 -61280.2809 -36559.2020 311.4405 395.6405 420.4416 349756.7558 16.0376 16.6402 PRESSURE: 39624500 -656.879 94.1256 72.0318 94.1256 82.777 90.9721 72.0318 90.9721 -179.84 GPRESSURE: 39624500 -608.898 295.122 230.195 -18.7394 170.732 95.1057 141.267 -30.7257 -285.875 PRESSAVG: 39624500 27.5938 30.3678 4.24301 30.3678 29.3547 -80.0065 4.24301 -80.0065 14.7249 GPRESSAVG: 39624500 26.8995 32.3445 4.32866 31.4583 31.995 -80.3366 5.22454 -78.6093 14.4518 TIMING: 39624500 CPU: 9076.15, 0.00971382/step Wall: 9076.15, 0.00971382/step, 27.996 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39624500 1895.7925 10486.4911 6943.5459 91.9251 -81250.2433 593.3551 0.0000 0.0000 24286.2435 -36952.8902 308.6327 -61239.1337 -36778.4587 310.9526 -251.3140 -241.3471 351450.0535 23.8911 24.4488 LDB: ============= START OF LOAD BALANCING ============== 9082.2 LDB: ============== END OF LOAD BALANCING =============== 9082.2 LDB: =============== DONE WITH MIGRATION ================ 9082.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9082.59 LDB: Largest compute 78 load 0.044446 is 13.5% of average load 0.328945 LDB: Average compute 0.012434 is 3.8% of average load 0.328945 LDB: TIME 9082.59 LOAD: AVG 0.328945 MAX 0.354852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9082.6 LOAD: AVG 0.328945 MAX 0.354852 PROXIES: TOTAL 1089 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9082.6 LOAD: AVG 0.328945 MAX 0.347629 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9082.6 LDB: =============== DONE WITH MIGRATION ================ 9082.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39625000 289.998 -329.028 -332.854 -329.028 134.7 7.92452 -332.854 7.92452 -134.871 GPRESSURE: 39625000 249.499 -150.173 -431.773 -482.558 257.997 0.735916 -158.48 95.989 -138.66 PRESSAVG: 39625000 -1.0122 15.4433 -9.45079 15.4433 5.65421 -35.4779 -9.45079 -35.4779 43.1926 GPRESSAVG: 39625000 0.308674 16.5528 -7.5515 14.0153 5.24599 -34.9845 -11.0662 -36.0683 44.001 TIMING: 39625000 CPU: 9081, 0.00971464/step Wall: 9081, 0.00971464/step, 27.9971 hours remaining, 3866.378906 MB of memory 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 1886.0141 10397.9155 6936.1008 87.6369 -81433.7651 770.9447 0.0000 0.0000 24431.2885 -36923.8646 310.4760 -61355.1531 -36752.2499 310.9789 96.6093 122.9452 351378.0329 15.9449 16.5186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39625000 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: 39625500 388.072 35.2828 -117.613 35.2828 -387.603 63.8259 -117.613 63.8259 241.341 GPRESSURE: 39625500 323.26 23.7813 -201.473 127.43 -220.994 36.4166 -321.926 -244.445 211.81 PRESSAVG: 39625500 -24.8895 19.5409 -19.9631 19.5409 -48.4506 19.8174 -19.9631 19.8174 18.1731 GPRESSAVG: 39625500 -24.232 18.7104 -19.6566 22.4304 -47.3336 18.2662 -18.1534 17.9888 19.1152 TIMING: 39625500 CPU: 9085.89, 0.00977833/step Wall: 9085.89, 0.00977834/step, 28.1793 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39625500 1855.6558 10489.1659 6921.3838 87.6852 -81456.4824 649.2514 0.0000 0.0000 24544.3465 -36908.9938 311.9127 -61453.3404 -36729.1106 310.3407 80.6034 104.6923 350704.8454 -18.3890 -17.4835 PRESSURE: 39626000 224.652 -63.2362 -186.324 -63.2362 -143.556 -214.044 -186.324 -214.044 -232.144 GPRESSURE: 39626000 232.158 68.7519 -220.442 -78.3273 -198.662 -80.2446 -153.636 -250.658 -53.7548 PRESSAVG: 39626000 -62.2282 -24.4754 39.6017 -24.4754 36.1701 28.2163 39.6017 28.2163 5.63704 GPRESSAVG: 39626000 -60.49 -23.4904 39.6654 -22.5984 34.5212 28.7636 41.0442 28.9438 7.91675 TIMING: 39626000 CPU: 9090.75, 0.00972485/step Wall: 9090.75, 0.00972485/step, 28.0238 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39626000 1904.9015 10319.7090 6973.2693 83.0872 -81589.8097 839.3298 0.0000 0.0000 24423.2285 -37046.2844 310.3736 -61469.5129 -36872.6204 310.1263 -50.3495 -6.7530 351136.6957 -6.8070 -6.0174 PRESSURE: 39626500 169.233 -6.2162 -206.628 -6.2162 296.453 -50.7603 -206.628 -50.7603 -330.83 GPRESSURE: 39626500 190.932 -2.73442 -37.126 21.8383 373.356 -107.062 -120.078 -33.6971 -343.83 PRESSAVG: 39626500 86.4343 29.7332 68.2283 29.7332 -10.1505 23.8851 68.2283 23.8851 -21.152 GPRESSAVG: 39626500 86.0954 28.9512 69.2691 27.39 -10.1023 22.9388 69.3476 24.8393 -22.2267 TIMING: 39626500 CPU: 9095.6, 0.00968338/step Wall: 9095.6, 0.00968338/step, 27.9029 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39626500 1857.2838 10327.3890 6877.9114 94.5921 -81455.7054 753.8216 0.0000 0.0000 24537.5850 -37007.1224 311.8268 -61544.7074 -36821.5955 310.1558 44.9524 73.4859 351562.2534 18.3772 17.9221 LDB: ============= START OF LOAD BALANCING ============== 9097.78 LDB: ============== END OF LOAD BALANCING =============== 9097.78 LDB: =============== DONE WITH MIGRATION ================ 9097.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9098.17 LDB: Largest compute 100 load 0.042078 is 12.8% of average load 0.328109 LDB: Average compute 0.012378 is 3.8% of average load 0.328109 LDB: TIME 9098.17 LOAD: AVG 0.328109 MAX 0.351492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9098.18 LOAD: AVG 0.328109 MAX 0.351492 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9098.18 LOAD: AVG 0.328109 MAX 0.346991 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9098.18 LDB: =============== DONE WITH MIGRATION ================ 9098.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 39627000 -251.68 -320.594 -75.4706 -320.594 -342.04 84.8732 -75.4706 84.8732 -422.944 GPRESSURE: 39627000 -192.181 -358.257 -153.275 -128.219 -284.912 11.8111 -46.1891 167.565 -434.956 PRESSAVG: 39627000 44.3571 -27.5509 9.63075 -27.5509 -79.2513 -53.9921 9.63075 -53.9921 -1.05948 GPRESSAVG: 39627000 41.4154 -28.2545 10.376 -26.1431 -79.5953 -54.384 7.53735 -53.5233 -3.12318 TIMING: 39627000 CPU: 9100.46, 0.00973647/step Wall: 9100.46, 0.00973647/step, 28.0546 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39627000 1887.3766 10469.0650 6845.3561 99.4895 -81197.2137 569.8809 0.0000 0.0000 24304.2461 -37021.7996 308.8615 -61326.0456 -36847.8879 309.2251 -338.8881 -304.0164 352038.6324 -11.9845 -13.7677 PRESSURE: 39627500 416.283 -209.552 -54.1693 -209.552 -52.4227 96.907 -54.1693 96.907 466.763 GPRESSURE: 39627500 341.979 -86.5677 -63.6247 -49.1179 -136.327 200.779 -55.8932 113.598 658.993 PRESSAVG: 39627500 49.5766 25.6287 -5.24361 25.6287 -26.0015 -20.6007 -5.24361 -20.6007 -8.04892 GPRESSAVG: 39627500 50.1379 25.7372 -4.49192 24.92 -25.8326 -20.2179 -6.03691 -21.0277 -7.72254 TIMING: 39627500 CPU: 9105.33, 0.00973679/step Wall: 9105.33, 0.00973679/step, 28.0541 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39627500 1902.5206 10497.8856 6883.7306 96.0774 -81356.3474 732.1100 0.0000 0.0000 24130.6721 -37113.3512 306.6557 -61244.0233 -36949.1758 310.0764 276.8743 288.2149 351433.7877 5.1754 5.5276 PRESSURE: 39628000 -114.353 235.782 -119.923 235.782 165.884 30.9136 -119.923 30.9136 113.787 GPRESSURE: 39628000 -63.2755 365.931 -224.827 93.6128 202.377 -100.104 -31.0897 110.222 159.569 PRESSAVG: 39628000 8.74145 18.9287 -79.3108 18.9287 -24.8096 23.3751 -79.3108 23.3751 -4.72492 GPRESSAVG: 39628000 9.44111 18.1223 -79.0764 19.8381 -23.6833 21.7199 -78.036 25.0183 -7.24408 TIMING: 39628000 CPU: 9110.16, 0.00964506/step Wall: 9110.16, 0.00964506/step, 27.7885 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39628000 1878.5426 10503.3232 6858.9073 86.3473 -81544.2794 727.9333 0.0000 0.0000 24571.8652 -36917.3605 312.2625 -61489.2257 -36733.5014 311.0060 55.1062 99.5566 351680.5837 -6.9310 -7.1621 LDB: ============= START OF LOAD BALANCING ============== 9113.32 LDB: ============== END OF LOAD BALANCING =============== 9113.32 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9113.32 LDB: ============= START OF LOAD BALANCING ============== 9113.72 LDB: Largest compute 78 load 0.042879 is 12.9% of average load 0.331471 LDB: Average compute 0.012470 is 3.8% of average load 0.331471 LDB: TIME 9113.72 LOAD: AVG 0.331471 MAX 0.360517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9113.72 LOAD: AVG 0.331471 MAX 0.360517 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9113.73 LOAD: AVG 0.331471 MAX 0.350363 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9113.73 LDB: =============== DONE WITH MIGRATION ================ 9113.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 39628500 -402.038 -174.919 118.288 -174.919 -312.665 429.579 118.288 429.579 -467.485 GPRESSURE: 39628500 -302.106 -122.108 129.833 -367.286 -357.128 379.971 20.2684 246.944 -471.401 PRESSAVG: 39628500 62.8836 26.4089 21.1092 26.4089 -45.5721 -34.226 21.1092 -34.226 13.6939 GPRESSAVG: 39628500 62.2221 26.7968 20.3681 26.2371 -46.079 -35.2484 22.3172 -33.6473 18.166 TIMING: 39628500 CPU: 9115.05, 0.00978647/step Wall: 9115.05, 0.00978647/step, 28.1946 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39628500 1870.2586 10361.8263 6835.7084 85.9877 -81205.7487 414.2051 0.0000 0.0000 24338.3854 -37299.3771 309.2954 -61637.7625 -37106.7032 309.4562 -394.0626 -376.8786 351794.8211 10.3351 11.4363 PRESSURE: 39629000 630.341 275.073 36.6879 275.073 559.419 82.0199 36.6879 82.0199 -65.8215 GPRESSURE: 39629000 495.427 80.5493 -65.641 170.967 543.965 208.639 -91.6348 92.6209 98.9777 PRESSAVG: 39629000 12.6276 -10.2797 -11.2861 -10.2797 -32.0809 29.3687 -11.2861 29.3687 -1.35066 GPRESSAVG: 39629000 14.6405 -10.514 -11.729 -10.5083 -31.2774 29.1878 -10.2395 27.8488 -2.27432 TIMING: 39629000 CPU: 9119.92, 0.00974902/step Wall: 9119.92, 0.00974902/step, 28.0853 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39629000 1866.5114 10439.8541 6859.4499 84.1954 -81494.2118 645.2852 0.0000 0.0000 24311.1548 -37287.7609 308.9493 -61598.9157 -37116.3363 309.2613 374.6462 379.4563 350324.9725 -6.9347 -6.3037 PRESSURE: 39629500 278.204 132.766 -13.7989 132.766 576.722 50.9487 -13.7989 50.9487 375.573 GPRESSURE: 39629500 439.57 95.0217 -72.2884 183.436 459.964 213.456 -125.735 13.0916 405.612 PRESSAVG: 39629500 -0.988818 -47.3814 -50.137 -47.3814 -2.5553 42.3899 -50.137 42.3899 7.86028 GPRESSAVG: 39629500 -1.95782 -51.1593 -49.055 -47.6706 -1.59131 42.3166 -52.2876 42.2316 8.51647 TIMING: 39629500 CPU: 9124.81, 0.00976759/step Wall: 9124.81, 0.00976759/step, 28.1374 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39629500 1932.8093 10373.1109 6868.7342 104.8020 -81621.0188 757.5638 0.0000 0.0000 24459.7248 -37124.2738 310.8374 -61583.9986 -36948.2452 309.3878 410.1660 435.0488 350774.1473 1.4387 1.6558 LDB: ============= START OF LOAD BALANCING ============== 9128.94 LDB: ============== END OF LOAD BALANCING =============== 9128.94 LDB: =============== DONE WITH MIGRATION ================ 9128.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9129.32 LDB: Largest compute 100 load 0.038925 is 11.8% of average load 0.328498 LDB: Average compute 0.012442 is 3.8% of average load 0.328498 LDB: TIME 9129.33 LOAD: AVG 0.328498 MAX 0.35768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9129.33 LOAD: AVG 0.328498 MAX 0.35768 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9129.33 LOAD: AVG 0.328498 MAX 0.347706 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9129.33 LDB: =============== DONE WITH MIGRATION ================ 9129.33 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 PRESSURE: 39630000 -255.375 150.658 -323.688 150.658 16.6835 123.711 -323.688 123.711 235.956 GPRESSURE: 39630000 -353.561 26.3655 -211.543 142.143 214.89 121.041 -266.33 123.866 217.533 PRESSAVG: 39630000 -21.6103 78.1297 -11.1687 78.1297 -24.6558 26.0881 -11.1687 26.0881 -12.4722 GPRESSAVG: 39630000 -21.9679 76.1341 -11.6289 79.7113 -21.8741 25.5156 -10.1602 25.7639 -12.8211 TIMING: 39630000 CPU: 9129.7, 0.00978249/step Wall: 9129.7, 0.00978249/step, 28.179 hours remaining, 3866.378906 MB of memory 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 1875.4693 10382.9414 6909.6598 104.0569 -81519.5053 719.7843 0.0000 0.0000 24398.5253 -37129.0684 310.0596 -61527.5937 -36954.1080 309.8125 -0.9119 26.2875 352583.2055 -19.5794 -18.8877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39630000 WRITING VELOCITIES TO RESTART FILE AT STEP 39630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39630500 339.085 -40.3584 -217.221 -40.3584 -146.431 -0.371175 -217.221 -0.371175 -174.339 GPRESSURE: 39630500 412.204 -181.576 -180.613 9.86291 -101.266 -223.845 -237.411 -14.1611 -206.821 PRESSAVG: 39630500 24.6859 32.183 13.633 32.183 -11.7942 40.0564 13.633 40.0564 4.90295 GPRESSAVG: 39630500 25.0458 32.828 13.0234 32.6351 -12.6455 39.4852 13.5639 41.5964 5.23694 TIMING: 39630500 CPU: 9134.58, 0.00976755/step Wall: 9134.58, 0.00976755/step, 28.1346 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39630500 1929.0203 10447.0494 6940.0564 89.9826 -81330.8547 665.1117 0.0000 0.0000 24469.2078 -36790.4267 310.9579 -61259.6345 -36604.2067 310.4661 6.1051 34.7058 352147.9682 5.9316 5.8791 PRESSURE: 39631000 -547.979 -19.2549 280.748 -19.2549 84.7041 -150.446 280.748 -150.446 -345.309 GPRESSURE: 39631000 -326.48 48.102 324.157 -32.511 12.7565 -224.769 309.427 -112.668 -447.505 PRESSAVG: 39631000 -12.1555 44.0501 11.6343 44.0501 4.00809 -35.5856 11.6343 -35.5856 12.0521 GPRESSAVG: 39631000 -8.98007 45.3091 13.1848 43.6261 2.91716 -33.4974 10.7976 -37.2806 13.3822 TIMING: 39631000 CPU: 9139.46, 0.00976581/step Wall: 9139.46, 0.00976581/step, 28.1282 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39631000 1873.5382 10442.9361 6912.8871 91.6901 -81464.7048 638.1086 0.0000 0.0000 24724.7760 -36780.7687 314.2057 -61505.5447 -36596.1707 312.0880 -269.5280 -253.7426 350653.3491 1.3015 2.4398 LDB: ============= START OF LOAD BALANCING ============== 9144.6 LDB: ============== END OF LOAD BALANCING =============== 9144.6 LDB: =============== DONE WITH MIGRATION ================ 9144.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9144.99 LDB: Largest compute 100 load 0.042311 is 12.9% of average load 0.329115 LDB: Average compute 0.012475 is 3.8% of average load 0.329115 LDB: TIME 9144.99 LOAD: AVG 0.329115 MAX 0.364519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9144.99 LOAD: AVG 0.329115 MAX 0.364519 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9144.99 LOAD: AVG 0.329115 MAX 0.348327 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9145 LDB: =============== DONE WITH MIGRATION ================ 9145 Info: useSync: 1 useProxySync: 0 PRESSURE: 39631500 24.3527 441.472 -31.0982 441.472 378.103 56.4113 -31.0982 56.4113 -322.906 GPRESSURE: 39631500 67.3262 467.316 -54.3142 268.193 440.399 -22.6129 114.544 123.305 -301.095 PRESSAVG: 39631500 -18.688 -56.3718 -63.4798 -56.3718 56.4625 -28.3521 -63.4798 -28.3521 -6.82739 GPRESSAVG: 39631500 -18.4041 -55.289 -64.7231 -56.7971 55.9896 -27.7293 -63.85 -27.2405 -8.3881 TIMING: 39631500 CPU: 9144.38, 0.00983127/step Wall: 9144.38, 0.00983127/step, 28.3154 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39631500 1950.3439 10477.5991 6865.4687 88.7789 -81312.5778 586.1510 0.0000 0.0000 24649.6538 -36694.5823 313.2510 -61344.2361 -36506.8676 312.1603 26.5168 68.8764 350123.4087 10.3157 9.7325 PRESSURE: 39632000 -877.532 -296.177 91.866 -296.177 -389.859 157.91 91.866 157.91 125.381 GPRESSURE: 39632000 -806.067 -253.258 -44.7045 -90.8875 -371.747 292.424 47.5051 146.697 90.456 PRESSAVG: 39632000 -61.3162 17.0373 -17.6843 17.0373 27.4015 11.8337 -17.6843 11.8337 -1.20424 GPRESSAVG: 39632000 -62.1453 17.4968 -17.5367 18.0738 28.8097 8.3154 -17.6238 12.0959 -2.06895 TIMING: 39632000 CPU: 9149.27, 0.0097696/step Wall: 9149.27, 0.0097696/step, 28.1364 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39632000 1956.1990 10464.7543 6853.9039 86.4996 -81247.1378 543.8377 0.0000 0.0000 24470.3469 -36871.5963 310.9724 -61341.9432 -36687.1161 310.8645 -380.6699 -362.4527 352111.4487 -11.7063 -11.8015 PRESSURE: 39632500 513.814 -151.725 -55.0317 -151.725 -205.059 60.6464 -55.0317 60.6464 605.519 GPRESSURE: 39632500 598.251 -81.0677 -77.7318 -224.405 -229.459 144.538 -151.837 -138.944 589.316 PRESSAVG: 39632500 -37.8955 -36.7393 49.6387 -36.7393 -15.6105 76.7847 49.6387 76.7847 -32.1596 GPRESSAVG: 39632500 -37.5159 -36.34 47.6218 -36.8485 -18.6085 77.419 49.1632 75.8522 -33.5802 TIMING: 39632500 CPU: 9154.14, 0.00974099/step Wall: 9154.14, 0.00974099/step, 28.0527 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39632500 1888.0962 10449.6539 6923.9277 89.2741 -81381.8068 750.7842 0.0000 0.0000 24332.2333 -36947.8374 309.2172 -61280.0707 -36765.4812 311.1920 304.7581 319.3694 350809.5226 -28.5552 -29.9015 LDB: ============= START OF LOAD BALANCING ============== 9160.23 LDB: ============== END OF LOAD BALANCING =============== 9160.23 LDB: =============== DONE WITH MIGRATION ================ 9160.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9160.62 LDB: Largest compute 2662 load 0.040000 is 12.2% of average load 0.328326 LDB: Average compute 0.012433 is 3.8% of average load 0.328326 LDB: TIME 9160.62 LOAD: AVG 0.328326 MAX 0.352805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9160.62 LOAD: AVG 0.328326 MAX 0.352805 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9160.62 LOAD: AVG 0.328326 MAX 0.347758 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9160.63 LDB: =============== DONE WITH MIGRATION ================ 9160.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39633000 -195.979 218.032 77.4016 218.032 -424.036 370.871 77.4016 370.871 -487.122 GPRESSURE: 39633000 -174.62 403.755 167.103 142.659 -497.414 387.295 110.348 518.365 -377.266 PRESSAVG: 39633000 27.0163 -35.9256 37.2792 -35.9256 2.54634 43.0927 37.2792 43.0927 -5.954 GPRESSAVG: 39633000 25.804 -36.1459 38.5736 -35.4319 2.53259 43.6221 37.5038 42.8343 -6.16556 TIMING: 39633000 CPU: 9159.03, 0.00977965/step Wall: 9159.03, 0.00977966/step, 28.1627 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39633000 1939.6608 10345.8105 6889.8294 86.2671 -81397.4543 586.2778 0.0000 0.0000 24410.2606 -37139.3481 310.2088 -61549.6086 -36950.9754 310.6825 -369.0458 -349.7666 351241.0031 7.8695 7.3904 PRESSURE: 39633500 464.017 246.079 -96.8456 246.079 -474.519 -256.399 -96.8456 -256.399 364.994 GPRESSURE: 39633500 412.69 262.621 -147.038 160.267 -374.803 -244.836 -119.243 -325.043 400.446 PRESSAVG: 39633500 6.84045 -2.9845 65.9516 -2.9845 10.8976 47.8955 65.9516 47.8955 -24.0446 GPRESSAVG: 39633500 7.12365 -4.41662 66.3015 -3.57112 11.7146 48.2555 65.6372 48.3617 -23.809 TIMING: 39633500 CPU: 9163.94, 0.00983377/step Wall: 9163.94, 0.00983377/step, 28.3172 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39633500 1921.6056 10448.3348 6875.4926 88.6229 -81487.8722 581.9102 0.0000 0.0000 24446.0157 -37125.8904 310.6631 -61571.9061 -36932.3001 309.7813 118.1642 146.1112 349860.7319 -2.1022 -1.6569 PRESSURE: 39634000 -336.956 610.263 78.6269 610.263 -118.808 -26.0697 78.6269 -26.0697 -411.933 GPRESSURE: 39634000 -193.209 597.654 -48.9581 359.326 -173.088 112.401 273.991 -101.236 -377.94 PRESSAVG: 39634000 0.0294298 -42.2704 -14.0209 -42.2704 19.9069 8.75922 -14.0209 8.75922 0.424196 GPRESSAVG: 39634000 -0.218349 -40.5663 -14.3302 -42.1259 18.9869 10.1103 -12.6159 9.95539 0.439934 TIMING: 39634000 CPU: 9168.82, 0.00976248/step Wall: 9168.82, 0.00976248/step, 28.1105 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39634000 1840.7431 10418.1165 6905.4236 97.8883 -81240.6871 246.3852 0.0000 0.0000 24499.5551 -37232.5753 311.3435 -61732.1304 -37047.8290 309.7343 -289.2325 -248.0789 350009.0520 6.7868 6.4028 PRESSURE: 39634500 -279.707 -105.58 127.354 -105.58 -238.318 17.4557 127.354 17.4557 254.036 GPRESSURE: 39634500 -353.489 -43.2902 67.2017 -148.979 0.217058 42.3845 -46.7886 -32.7343 159.72 PRESSAVG: 39634500 31.6992 7.4295 -2.27468 7.4295 20.7799 38.1392 -2.27468 38.1392 -9.5357 GPRESSAVG: 39634500 31.2591 4.47642 -1.81431 7.89045 21.4835 38.491 -2.41517 39.5865 -8.56255 TIMING: 39634500 CPU: 9173.7, 0.0097597/step Wall: 9173.7, 0.0097597/step, 28.1012 hours remaining, 3866.378906 MB of memory in use. ENERGY: 39634500 1860.8586 10482.4184 6947.1897 80.9654 -81112.0327 333.1875 0.0000 0.0000 24286.9014 -37120.5117 308.6411 -61407.4131 -36950.8289 310.0353 -87.9962 -64.5176 348958.5297 14.3144 14.7267 LDB: ============= START OF LOAD BALANCING ============== 9175.89 LDB: ============== END OF LOAD BALANCING =============== 9175.89 LDB: =============== DONE WITH MIGRATION ================ 9175.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9176.29 LDB: Largest compute 100 load 0.041576 is 12.6% of average load 0.330852 LDB: Average compute 0.012516 is 3.8% of average load 0.330852 LDB: TIME 9176.29 LOAD: AVG 0.330852 MAX 0.356622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3866.38 MB LDB: TIME 9176.29 LOAD: AVG 0.330852 MAX 0.356622 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: TIME 9176.29 LOAD: AVG 0.330852 MAX 0.350252 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3866.38 MB LDB: ============== END OF LOAD BALANCING =============== 9176.3 LDB: =============== DONE WITH MIGRATION ================ 9176.3 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 PRESSURE: 39635000 -170.423 52.089 94.5893 52.089 51.2378 119.988 94.5893 119.988 -534.017 GPRESSURE: 39635000 -135.642 -31.6483 9.41504 -78.6513 -93.9534 88.2608 -8.39305 -5.58112 -348.976 PRESSAVG: 39635000 35.9879 16.1942 55.9926 16.1942 -44.3636 48.0087 55.9926 48.0087 22.2364 GPRESSAVG: 39635000 36.3589 16.6531 55.077 14.9609 -45.7605 48.778 55.6591 49.0915 23.6035 TIMING: 39635000 CPU: 9178.63, 0.00986281/step Wall: 9178.63, 0.00986281/step, 28.3967 hours remaining, 3872.378906 MB of memory 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 1905.4926 10428.8650 6923.3432 87.6828 -81510.7122 548.1439 0.0000 0.0000 24427.8235 -37189.3613 310.4320 -61617.1848 -37013.4331 309.6946 -217.7339 -192.8572 350985.7549 4.6202 4.7340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39635000 WRITING VELOCITIES TO RESTART FILE AT STEP 39635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39635500 -517.686 25.8227 140.91 25.8227 -275.454 50.1897 140.91 50.1897 -533.791 GPRESSURE: 39635500 -437.367 95.8379 107.58 -58.8527 -359.127 69.7194 382.598 -93.2327 -525.762 PRESSAVG: 39635500 28.573 43.9875 -11.8004 43.9875 -10.7969 59.2687 -11.8004 59.2687 6.1035 GPRESSAVG: 39635500 28.8909 41.3765 -11.0975 46.6006 -10.0169 58.6909 -11.1442 60.5673 3.92216 TIMING: 39635500 CPU: 9183.53, 0.0097907/step Wall: 9183.53, 0.0097907/step, 28.1877 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39635500 1949.9464 10522.5244 6871.6205 99.4857 -81355.2143 423.1367 0.0000 0.0000 24362.2077 -37126.2929 309.5981 -61488.5006 -36950.8563 309.9801 -442.3101 -440.7521 351141.6845 7.9599 7.5987 PRESSURE: 39636000 -672.334 107.74 254.927 107.74 -284.364 -68.1671 254.927 -68.1671 -836.938 GPRESSURE: 39636000 -699.217 -9.8181 260.727 79.8744 -222.994 -117.23 190.781 143.07 -771.23 PRESSAVG: 39636000 -17.8901 11.3136 -5.06669 11.3136 7.46635 33.0304 -5.06669 33.0304 27.1865 GPRESSAVG: 39636000 -18.3282 11.4373 -5.73008 11.2267 6.33557 33.7151 -5.47191 33.2164 27.9772 TIMING: 39636000 CPU: 9188.45, 0.00984424/step Wall: 9188.45, 0.00984424/step, 28.3405 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39636000 1892.7248 10406.9124 6824.7617 95.0154 -81396.1879 579.7691 0.0000 0.0000 24337.6421 -37259.3623 309.2859 -61597.0044 -37078.3818 309.9372 -597.8785 -564.4803 351198.2398 5.5876 5.3282 LDB: ============= START OF LOAD BALANCING ============== 9191.62 LDB: ============== END OF LOAD BALANCING =============== 9191.62 LDB: =============== DONE WITH MIGRATION ================ 9191.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9192.01 LDB: Largest compute 78 load 0.043362 is 13.1% of average load 0.330632 LDB: Average compute 0.012458 is 3.8% of average load 0.330632 LDB: TIME 9192.02 LOAD: AVG 0.330632 MAX 0.363915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9192.02 LOAD: AVG 0.330632 MAX 0.363915 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9192.02 LOAD: AVG 0.330632 MAX 0.349762 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9192.02 LDB: =============== DONE WITH MIGRATION ================ 9192.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39636500 -586.305 95.674 51.7325 95.674 -140.908 -1.29564 51.7325 -1.29564 -261.883 GPRESSURE: 39636500 -328.434 136.98 -79.241 -144.363 -233.257 -29.4837 153.514 46.3212 -366.326 PRESSAVG: 39636500 -25.6264 -4.02446 3.43758 -4.02446 -51.4007 69.5867 3.43758 69.5867 -28.7969 GPRESSAVG: 39636500 -25.8808 -3.8132 3.09646 -3.51229 -51.3222 69.8681 3.0687 69.1063 -29.3805 TIMING: 39636500 CPU: 9193.32, 0.00973389/step Wall: 9193.32, 0.00973389/step, 28.0214 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39636500 1966.5465 10482.3779 6875.4594 102.0049 -81565.3474 754.5826 0.0000 0.0000 24099.9805 -37284.3954 306.2657 -61384.3760 -37119.6792 308.3725 -329.6986 -309.3388 350674.6970 -35.2747 -35.5278 PRESSURE: 39637000 -180.122 -191.528 -304.301 -191.528 -205.953 224.611 -304.301 224.611 176.599 GPRESSURE: 39637000 -232.823 -15.2677 -343.357 -223.692 -205.394 268.206 -394.904 171.355 257.514 PRESSAVG: 39637000 18.512 35.6484 -45.8119 35.6484 5.34482 1.03327 -45.8119 1.03327 17.445 GPRESSAVG: 39637000 18.381 35.1561 -44.7673 36.5829 4.53729 0.683366 -46.4643 -1.5966 19.1587 TIMING: 39637000 CPU: 9198.18, 0.00971808/step Wall: 9198.18, 0.00971808/step, 27.9746 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39637000 1894.4667 10430.4168 6904.0384 90.6076 -81482.9637 539.2161 0.0000 0.0000 24406.8288 -37217.3894 310.1652 -61624.2182 -37040.9723 309.3440 -69.8252 -60.2342 349428.4727 13.7673 14.0257 PRESSURE: 39637500 90.7429 39.0055 273.594 39.0055 -267.542 151.939 273.594 151.939 -284.666 GPRESSURE: 39637500 -29.6308 277.34 94.0169 6.32427 -72.6229 136.547 204.215 144.3 -334.594 PRESSAVG: 39637500 25.4172 -8.65868 -1.20126 -8.65868 -18.6117 15.4499 -1.20126 15.4499 20.2132 GPRESSAVG: 39637500 24.6039 -8.261 -3.60032 -9.01763 -18.7406 15.9814 -0.917058 16.9344 21.0042 TIMING: 39637500 CPU: 9203.03, 0.00969593/step Wall: 9203.03, 0.00969593/step, 27.9095 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39637500 1916.0475 10442.7364 6917.5681 93.6623 -81910.8265 803.1318 0.0000 0.0000 24319.1434 -37418.5370 309.0508 -61737.6804 -37241.2826 309.1768 -153.8220 -145.6159 349815.8157 9.0062 8.9558 LDB: ============= START OF LOAD BALANCING ============== 9207.16 LDB: ============== END OF LOAD BALANCING =============== 9207.16 LDB: =============== DONE WITH MIGRATION ================ 9207.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9207.56 LDB: Largest compute 2514 load 0.041341 is 12.5% of average load 0.331569 LDB: Average compute 0.012467 is 3.8% of average load 0.331569 LDB: TIME 9207.56 LOAD: AVG 0.331569 MAX 0.354056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9207.57 LOAD: AVG 0.331569 MAX 0.354056 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9207.57 LOAD: AVG 0.331569 MAX 0.350087 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9207.57 LDB: =============== DONE WITH MIGRATION ================ 9207.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39638000 -112.201 56.2698 -284.787 56.2698 -243.411 -192.265 -284.787 -192.265 -266.079 GPRESSURE: 39638000 -45.8627 195.644 -299.597 154.241 -320.206 -94.6195 -169.671 -419.337 -210.713 PRESSAVG: 39638000 5.84266 5.66431 43.3242 5.66431 -53.4971 51.2438 43.3242 51.2438 -19.998 GPRESSAVG: 39638000 5.62827 7.30619 43.9759 3.48869 -50.3424 51.4085 43.2053 52.2032 -21.261 TIMING: 39638000 CPU: 9207.91, 0.00977143/step Wall: 9207.91, 0.00977143/step, 28.1254 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39638000 1883.4211 10513.1710 6927.5994 93.0672 -81460.2160 624.7615 0.0000 0.0000 23995.7945 -37422.4013 304.9417 -61418.1958 -37247.5278 308.4000 -207.2304 -192.2605 350655.6709 -22.5508 -21.9917 PRESSURE: 39638500 -55.0799 -203.846 37.0286 -203.846 -242.482 75.3521 37.0286 75.3521 -371.427 GPRESSURE: 39638500 -125.748 -185.414 -24.169 -69.3173 -134.742 110.184 -132.057 164.254 -310.133 PRESSAVG: 39638500 13.6338 4.25134 -8.82509 4.25134 28.483 70.8199 -8.82509 70.8199 -21.6629 GPRESSAVG: 39638500 13.8723 2.10832 -7.66321 4.3596 27.6032 70.9685 -8.52891 71.0677 -19.8533 TIMING: 39638500 CPU: 9212.77, 0.00970943/step Wall: 9212.77, 0.00970943/step, 27.9456 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39638500 1931.3467 10445.3438 6932.7803 92.2615 -81390.6592 577.4369 0.0000 0.0000 24251.1213 -37160.3688 308.1864 -61411.4901 -37000.0414 308.4061 -222.9963 -190.2077 350911.6620 6.8180 7.2074 PRESSURE: 39639000 -226.207 -208.26 -258.874 -208.26 -372.331 -415.133 -258.874 -415.133 -496.356 GPRESSURE: 39639000 -131.725 -248.444 -250.949 -231.517 -372.014 -275.593 -291.172 -330.762 -504.528 PRESSAVG: 39639000 59.1974 78.9699 3.19063 78.9699 11.7858 -13.5817 3.19063 -13.5817 -0.864076 GPRESSAVG: 39639000 60.3275 76.7723 2.37904 78.2872 12.3104 -13.1658 3.91199 -12.9998 -1.18453 TIMING: 39639000 CPU: 9217.63, 0.00972896/step Wall: 9217.63, 0.00972896/step, 28.0005 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39639000 1955.8717 10362.2494 6889.3045 92.9737 -81261.7529 508.6093 0.0000 0.0000 24542.9837 -36909.7606 311.8954 -61452.7442 -36740.2287 310.0266 -364.9648 -336.0888 350351.5920 23.3730 23.8178 LDB: ============= START OF LOAD BALANCING ============== 9222.73 LDB: ============== END OF LOAD BALANCING =============== 9222.73 LDB: =============== DONE WITH MIGRATION ================ 9222.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9223.12 LDB: Largest compute 100 load 0.041537 is 12.6% of average load 0.330922 LDB: Average compute 0.012450 is 3.8% of average load 0.330922 LDB: TIME 9223.13 LOAD: AVG 0.330922 MAX 0.358739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9223.13 LOAD: AVG 0.330922 MAX 0.358739 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9223.13 LOAD: AVG 0.330922 MAX 0.350086 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9223.13 LDB: =============== DONE WITH MIGRATION ================ 9223.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 39639500 85.8391 -234.66 130.24 -234.66 135.026 78.602 130.24 78.602 -178.711 GPRESSURE: 39639500 -8.22466 45.5191 112.988 -157.727 115.316 70.321 169.211 55.6426 -42.7723 PRESSAVG: 39639500 -5.92347 26.7 -44.7361 26.7 16.4316 -89.2879 -44.7361 -89.2879 15.3235 GPRESSAVG: 39639500 -4.84553 26.8855 -43.659 26.3164 17.306 -88.8784 -46.935 -87.7971 14.8747 TIMING: 39639500 CPU: 9222.49, 0.00972333/step Wall: 9222.49, 0.00972333/step, 27.9829 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39639500 1857.5146 10434.4318 6955.3076 98.0793 -81327.7927 596.9244 0.0000 0.0000 24381.8707 -37003.6644 309.8480 -61385.5351 -36837.4324 310.2683 14.0512 21.4397 352148.0541 8.6106 9.1117 PRESSURE: 39640000 846.567 159.216 211.637 159.216 276.474 -231.534 211.637 -231.534 -292.47 GPRESSURE: 39640000 851.338 292.28 128.902 83.5468 286.142 -245.624 -16.6813 -151.795 -149.933 PRESSAVG: 39640000 16.5985 -33.7929 4.67889 -33.7929 -13.0735 -34.4535 4.67889 -34.4535 -2.25309 GPRESSAVG: 39640000 17.6167 -34.8865 6.59001 -34.9942 -13.9258 -32.0241 3.6069 -35.1118 -2.68784 TIMING: 39640000 CPU: 9227.35, 0.00970529/step Wall: 9227.35, 0.00970529/step, 27.9297 hours remaining, 3872.378906 MB of memory 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 1866.3998 10488.4543 6864.1548 92.1508 -81730.0119 937.7848 0.0000 0.0000 24486.5989 -36994.4685 311.1789 -61481.0674 -36814.6667 310.7328 276.8572 329.1825 350388.5580 0.4240 0.3343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39640000 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: 39640500 -84.201 -57.5412 -173.352 -57.5412 -86.0542 -457.555 -173.352 -457.555 -370.513 GPRESSURE: 39640500 42.9053 -64.8178 -249.763 208.968 -72.7929 -445.322 -278.911 -509.267 -379.391 PRESSAVG: 39640500 -0.922754 -3.86016 -8.43687 -3.86016 4.79173 -4.58021 -8.43687 -4.58021 22.5177 GPRESSAVG: 39640500 -1.47375 -3.54586 -7.81448 -2.45674 5.77551 -1.76068 -7.87335 -4.34071 25.1177 TIMING: 39640500 CPU: 9232.27, 0.00985787/step Wall: 9232.27, 0.00985787/step, 28.3674 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39640500 1933.9664 10557.2580 6889.9829 84.2059 -81568.2833 633.2035 0.0000 0.0000 24438.3898 -37031.2768 310.5662 -61469.6666 -36853.5518 310.0161 -180.2559 -136.4262 350164.5471 8.7955 9.8065 LDB: ============= START OF LOAD BALANCING ============== 9238.35 LDB: ============== END OF LOAD BALANCING =============== 9238.35 LDB: =============== DONE WITH MIGRATION ================ 9238.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9238.74 LDB: Largest compute 100 load 0.042460 is 12.8% of average load 0.332759 LDB: Average compute 0.012486 is 3.8% of average load 0.332759 LDB: TIME 9238.75 LOAD: AVG 0.332759 MAX 0.370109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9238.75 LOAD: AVG 0.332759 MAX 0.370109 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9238.75 LOAD: AVG 0.332759 MAX 0.352204 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9238.75 LDB: =============== DONE WITH MIGRATION ================ 9238.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 39641000 224.952 51.2752 -235.737 51.2752 -117.435 -366.069 -235.737 -366.069 -11.2968 GPRESSURE: 39641000 121.164 19.7982 -209.115 -2.48379 -51.5557 -177.293 -387.594 -348.262 102.401 PRESSAVG: 39641000 68.0587 -8.9405 32.9564 -8.9405 -38.7846 -19.9673 32.9564 -19.9673 38.8375 GPRESSAVG: 39641000 67.6149 -6.59169 32.7097 -8.47146 -38.0547 -18.8649 32.6777 -21.2331 37.8852 TIMING: 39641000 CPU: 9237.15, 0.00975443/step Wall: 9237.15, 0.00975443/step, 28.0684 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39641000 1955.7519 10467.2112 6807.9461 84.1479 -81690.6654 683.3499 0.0000 0.0000 24340.1760 -37352.0824 309.3181 -61692.2583 -37181.7254 310.0159 32.0735 57.3364 349187.7405 22.7039 22.4818 PRESSURE: 39641500 -223.846 133.035 -273.2 133.035 94.5103 23.0276 -273.2 23.0276 642.076 GPRESSURE: 39641500 -123.385 178.802 -88.1038 -151.457 46.6799 39.9342 -11.1017 -156.84 695.12 PRESSAVG: 39641500 -17.0431 -16.6492 -10.6599 -16.6492 -19.3044 -19.1017 -10.6599 -19.1017 -0.00766453 GPRESSAVG: 39641500 -15.57 -16.0627 -10.7267 -17.169 -16.9644 -17.9483 -8.99702 -18.5973 -1.69931 TIMING: 39641500 CPU: 9242, 0.0096936/step Wall: 9242, 0.0096936/step, 27.892 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39641500 1861.8976 10371.8569 6899.2035 90.7965 -81278.3768 536.4964 0.0000 0.0000 24335.7287 -37182.3972 309.2616 -61518.1259 -37000.5608 309.5677 170.9133 206.1385 349606.7074 -12.1184 -11.4112 PRESSURE: 39642000 -213.092 243.395 -63.954 243.395 63.4162 -194.834 -63.954 -194.834 328.963 GPRESSURE: 39642000 -207.229 380.371 -7.10202 250.61 15.3665 -248.15 32.632 -174.874 412.234 PRESSAVG: 39642000 -25.451 13.2652 28.529 13.2652 27.787 -36.1299 28.529 -36.1299 -1.56821 GPRESSAVG: 39642000 -25.463 12.5518 29.0969 13.089 25.5497 -37.6444 28.6733 -35.2181 -1.36386 TIMING: 39642000 CPU: 9246.88, 0.00975689/step Wall: 9246.88, 0.00975689/step, 28.0727 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39642000 1870.3105 10417.2180 6887.9065 98.6605 -81776.2900 786.4997 0.0000 0.0000 24223.5110 -37492.1837 307.8355 -61715.6947 -37299.8961 308.9281 59.7621 73.4569 351516.4810 0.2559 -0.4257 PRESSURE: 39642500 149.103 83.3607 82.1393 83.3607 379.118 -35.0658 82.1393 -35.0658 475.397 GPRESSURE: 39642500 176.684 -57.6335 -56.7822 -94.3803 378.619 -119.294 110.246 -56.1656 434.367 PRESSAVG: 39642500 25.2006 62.0674 -47.1076 62.0674 -30.1118 -36.5892 -47.1076 -36.5892 -2.24035 GPRESSAVG: 39642500 23.3918 61.3943 -46.7431 61.7588 -29.7978 -34.8272 -47.1247 -36.7309 -4.10699 TIMING: 39642500 CPU: 9251.73, 0.00970971/step Wall: 9251.73, 0.00970971/step, 27.9356 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39642500 1882.8050 10444.8888 6919.3782 95.1332 -81723.9751 928.0870 0.0000 0.0000 24624.3998 -36829.2831 312.9301 -61453.6829 -36646.2753 309.8624 334.5393 329.8903 350440.9657 -2.3839 -3.5043 LDB: ============= START OF LOAD BALANCING ============== 9253.92 LDB: ============== END OF LOAD BALANCING =============== 9253.92 LDB: =============== DONE WITH MIGRATION ================ 9253.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9254.31 LDB: Largest compute 100 load 0.043153 is 13.1% of average load 0.330093 LDB: Average compute 0.012451 is 3.8% of average load 0.330093 LDB: TIME 9254.32 LOAD: AVG 0.330093 MAX 0.356724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9254.32 LOAD: AVG 0.330093 MAX 0.356724 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9254.32 LOAD: AVG 0.330093 MAX 0.347903 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9254.32 LDB: =============== DONE WITH MIGRATION ================ 9254.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 39643000 -117.594 126.409 96.6102 126.409 -121.387 132.834 96.6102 132.834 -931.871 GPRESSURE: 39643000 -142.966 108.471 151.013 -68.0315 -137.724 243.3 98.031 95.5849 -894.954 PRESSAVG: 39643000 94.2024 -29.3237 -1.40046 -29.3237 -50.4004 -0.0621617 -1.40046 -0.0621617 11.4168 GPRESSAVG: 39643000 94.8961 -29.8484 -2.34079 -30.6674 -50.6732 -0.527003 -0.886782 0.740042 12.7398 TIMING: 39643000 CPU: 9256.6, 0.00973995/step Wall: 9256.6, 0.00973995/step, 28.0213 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39643000 1904.0063 10354.1114 6918.9863 85.2911 -81496.1996 585.5231 0.0000 0.0000 24410.1945 -37238.0868 310.2079 -61648.2813 -37054.9343 310.9352 -390.2838 -391.8812 349481.4151 18.4062 18.9875 PRESSURE: 39643500 -53.6949 382.06 -251.274 382.06 -376.999 2.28136 -251.274 2.28136 217.591 GPRESSURE: 39643500 18.9942 348.69 -111.122 446.721 -356.896 35.5642 -387.425 -224.275 171.18 PRESSAVG: 39643500 66.7302 56.7878 17.6525 56.7878 -60.4893 -34.5363 17.6525 -34.5363 -22.2432 GPRESSAVG: 39643500 67.9589 56.0523 16.9511 60.5119 -63.5122 -34.2686 17.552 -34.7868 -23.7164 TIMING: 39643500 CPU: 9261.46, 0.00970802/step Wall: 9261.46, 0.00970802/step, 27.9281 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39643500 1909.9259 10416.9909 6877.8608 83.1324 -81360.6952 651.9562 0.0000 0.0000 24390.8044 -37030.0247 309.9615 -61420.8291 -36842.1333 310.3654 -71.0341 -55.5737 351152.4015 -5.3341 -6.4232 PRESSURE: 39644000 -342.674 174.794 -49.2036 174.794 859.619 -30.602 -49.2036 -30.602 195.275 GPRESSURE: 39644000 -153.494 204.973 -207.063 195.121 756.899 -229.838 -167.9 19.4493 190.438 PRESSAVG: 39644000 -1.65657 62.9191 -1.99404 62.9191 -19.471 -16.017 -1.99404 -16.017 -3.06751 GPRESSAVG: 39644000 -0.812186 63.0729 0.259747 64.1868 -19.0053 -16.9395 -1.54998 -14.7305 -4.69184 TIMING: 39644000 CPU: 9266.3, 0.00968903/step Wall: 9266.3, 0.00968903/step, 27.8721 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39644000 1877.4914 10466.8609 6928.7607 92.2504 -81331.2559 426.6030 0.0000 0.0000 24350.2776 -37189.0119 309.4465 -61539.2895 -37010.0639 310.1449 237.4065 264.6144 350461.9337 -8.0650 -8.1698 LDB: ============= START OF LOAD BALANCING ============== 9269.45 LDB: ============== END OF LOAD BALANCING =============== 9269.45 LDB: =============== DONE WITH MIGRATION ================ 9269.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9269.84 LDB: Largest compute 100 load 0.044968 is 13.7% of average load 0.328024 LDB: Average compute 0.012392 is 3.8% of average load 0.328024 LDB: TIME 9269.84 LOAD: AVG 0.328024 MAX 0.350573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9269.85 LOAD: AVG 0.328024 MAX 0.350573 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9269.85 LOAD: AVG 0.328024 MAX 0.347464 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9269.85 LDB: =============== DONE WITH MIGRATION ================ 9269.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 39644500 -460.456 115.636 126.054 115.636 -227.291 -301.464 126.054 -301.464 350.044 GPRESSURE: 39644500 -229.749 118.059 131.031 135.811 -341.78 -262.425 209.778 -311.097 364.767 PRESSAVG: 39644500 -22.3639 -4.35106 21.1046 -4.35106 -53.535 -41.8999 21.1046 -41.8999 -33.7501 GPRESSAVG: 39644500 -23.1306 -3.12692 22.304 -2.72939 -53.1349 -40.3979 20.4175 -41.0589 -34.757 TIMING: 39644500 CPU: 9271.15, 0.00970752/step Wall: 9271.15, 0.00970751/step, 27.9239 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39644500 1878.3907 10369.6211 6893.3462 86.0198 -81515.8124 771.8241 0.0000 0.0000 24305.9438 -37210.6666 308.8831 -61516.6105 -37037.1064 308.7272 -112.5675 -68.9206 350382.8331 -36.5497 -37.0075 WRITING COORDINATES TO DCD FILE AT STEP 39645000 WRITING COORDINATES TO RESTART FILE AT STEP 39645000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39645000 -301.987 -64.9248 -186.039 -64.9248 17.6789 -132.626 -186.039 -132.626 -507.524 GPRESSURE: 39645000 -124.89 -231.607 -288.143 12.8421 -0.313896 -136.192 -321.538 -101.323 -596.208 PRESSAVG: 39645000 -66.4902 -36.1383 -6.291 -36.1383 23.5108 -24.1622 -6.291 -24.1622 -14.1965 GPRESSAVG: 39645000 -66.6944 -36.8549 -7.67723 -36.2583 23.1996 -25.8983 -4.46871 -24.0289 -14.3056 TIMING: 39645000 CPU: 9276.01, 0.00971731/step Wall: 9276.01, 0.00971731/step, 27.9508 hours remaining, 3872.378906 MB of memory 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 1927.3738 10424.3882 6905.0685 97.2806 -81376.8674 607.3067 0.0000 0.0000 24407.7070 -37007.7425 310.1763 -61415.4495 -36840.2288 310.3362 -263.9439 -240.4707 351154.1797 -19.0586 -19.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39645000 WRITING VELOCITIES TO RESTART FILE AT STEP 39645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39645500 75.6364 121.562 137.009 121.562 66.5896 -25.5163 137.009 -25.5163 310.771 GPRESSURE: 39645500 43.8084 -81.6481 140.025 37.633 93.1044 -110.748 148.127 112.112 303.187 PRESSAVG: 39645500 -47.3053 -30.8347 -24.5235 -30.8347 24.362 24.1252 -24.5235 24.1252 21.669 GPRESSAVG: 39645500 -47.5468 -31.0188 -24.4147 -30.6844 25.4204 22.8028 -24.3728 23.6768 20.9903 TIMING: 39645500 CPU: 9280.88, 0.00973113/step Wall: 9280.88, 0.00973113/step, 27.9892 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39645500 1871.8010 10472.5992 6909.9310 91.0452 -81587.3590 798.4027 0.0000 0.0000 24488.3370 -36955.2430 311.2010 -61443.5800 -36789.5745 310.2647 150.9991 146.7000 349351.5573 -0.4248 -0.3787 LDB: ============= START OF LOAD BALANCING ============== 9285 LDB: ============== END OF LOAD BALANCING =============== 9285 LDB: =============== DONE WITH MIGRATION ================ 9285 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9285.39 LDB: Largest compute 78 load 0.042896 is 13.0% of average load 0.330156 LDB: Average compute 0.012461 is 3.8% of average load 0.330156 LDB: TIME 9285.39 LOAD: AVG 0.330156 MAX 0.353863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9285.39 LOAD: AVG 0.330156 MAX 0.353863 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9285.39 LOAD: AVG 0.330156 MAX 0.349769 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9285.4 LDB: =============== DONE WITH MIGRATION ================ 9285.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39646000 39.6239 -242.868 103.679 -242.868 414.292 -8.16003 103.679 -8.16003 -354.684 GPRESSURE: 39646000 51.2356 -81.3847 25.46 -185.494 340.263 16.6437 196.927 43.3771 -199.235 PRESSAVG: 39646000 43.2303 26.5522 -6.64542 26.5522 17.6658 4.77973 -6.64542 4.77973 20.3054 GPRESSAVG: 39646000 43.7981 27.1518 -6.72672 28.8466 18.513 6.20289 -5.02242 2.93222 20.9346 TIMING: 39646000 CPU: 9285.74, 0.00971709/step Wall: 9285.74, 0.00971709/step, 27.9474 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39646000 1914.1574 10486.6473 6914.9536 92.9091 -81762.5899 713.4816 0.0000 0.0000 24525.6272 -37114.8136 311.6749 -61640.4408 -36950.8359 310.4567 33.0771 64.0881 349808.1992 27.0672 27.7486 PRESSURE: 39646500 558.305 -50.1138 139.183 -50.1138 -170.303 100.86 139.183 100.86 475.2 GPRESSURE: 39646500 563.848 23.8763 186.834 -113.705 -98.4144 305.51 5.45666 -47.3429 449.768 PRESSAVG: 39646500 -66.5855 41.0757 -22.2582 41.0757 83.8902 -30.4603 -22.2582 -30.4603 -15.0997 GPRESSAVG: 39646500 -65.8748 44.3955 -22.6724 38.0559 82.9529 -32.2322 -21.3158 -29.8552 -15.6267 TIMING: 39646500 CPU: 9290.59, 0.00971269/step Wall: 9290.59, 0.00971269/step, 27.9334 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39646500 1951.2994 10466.1857 6913.8349 86.5213 -81432.3898 618.4517 0.0000 0.0000 24313.2356 -37082.8613 308.9758 -61396.0969 -36901.3959 310.0169 287.7341 305.0674 349572.0351 0.7350 0.4838 PRESSURE: 39647000 -342.47 36.1487 -99.8016 36.1487 -664.564 68.9304 -99.8016 68.9304 38.7266 GPRESSURE: 39647000 -496.509 55.6988 65.6582 84.5391 -551.777 82.1514 -46.6758 38.0434 115.611 PRESSAVG: 39647000 9.61286 56.1177 46.8702 56.1177 7.70497 56.0821 46.8702 56.0821 -20.7642 GPRESSAVG: 39647000 9.37002 55.8424 46.0186 56.3627 8.18271 56.476 44.2012 55.5412 -21.3818 TIMING: 39647000 CPU: 9295.48, 0.00977419/step Wall: 9295.48, 0.00977419/step, 28.1089 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39647000 1906.2643 10608.4698 6898.1716 87.0330 -81580.7858 628.7438 0.0000 0.0000 24416.7157 -37035.3876 310.2908 -61452.1033 -36848.2506 310.2600 -322.7693 -310.8916 351824.0318 -1.1488 -1.2763 LDB: ============= START OF LOAD BALANCING ============== 9300.62 LDB: ============== END OF LOAD BALANCING =============== 9300.62 LDB: =============== DONE WITH MIGRATION ================ 9300.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9301.01 LDB: Largest compute 109 load 0.042707 is 13.0% of average load 0.329044 LDB: Average compute 0.012476 is 3.8% of average load 0.329044 LDB: TIME 9301.01 LOAD: AVG 0.329044 MAX 0.354302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9301.01 LOAD: AVG 0.329044 MAX 0.354302 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9301.02 LOAD: AVG 0.329044 MAX 0.348337 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9301.02 LDB: =============== DONE WITH MIGRATION ================ 9301.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 39647500 -187.645 365.843 -32.7126 365.843 580.997 198.478 -32.7126 198.478 -253.944 GPRESSURE: 39647500 -31.8661 290.145 -40.6642 305.593 529.065 250.845 59.2145 208.057 -303.6 PRESSAVG: 39647500 13.7695 20.4666 6.7441 20.4666 -48.6593 -11.2971 6.7441 -11.2971 -4.99596 GPRESSAVG: 39647500 13.2965 19.4208 6.51305 21.3192 -47.9298 -12.6109 7.23971 -10.0627 -7.03023 TIMING: 39647500 CPU: 9300.39, 0.00981827/step Wall: 9300.39, 0.00981827/step, 28.2343 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39647500 1919.0263 10339.7852 6827.4717 101.8619 -81513.1913 599.4663 0.0000 0.0000 24543.0994 -37182.4806 311.8969 -61725.5800 -37001.4874 309.6651 46.4694 64.5332 350070.6531 -13.2952 -13.8878 PRESSURE: 39648000 168.432 392.428 -1.97764 392.428 162.884 -49.6174 -1.97764 -49.6174 -167.237 GPRESSURE: 39648000 55.457 279.061 146.83 301.266 381.737 66.7777 -159.296 -14.0885 -231.185 PRESSAVG: 39648000 28.3688 27.9961 -13.626 27.9961 -25.3056 -14.0984 -13.626 -14.0984 -13.5052 GPRESSAVG: 39648000 26.2243 29.7537 -12.9437 26.3282 -25.3434 -13.9536 -13.8816 -15.6187 -14.2276 TIMING: 39648000 CPU: 9305.25, 0.00972082/step Wall: 9305.25, 0.00972082/step, 27.9527 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39648000 1905.1725 10434.2815 6912.6456 95.4328 -81541.8137 893.8916 0.0000 0.0000 24680.6326 -36619.7572 313.6447 -61300.3898 -36438.8597 311.9471 54.6930 68.6698 350800.6517 -3.4807 -4.4489 PRESSURE: 39648500 -278.369 178.399 281.118 178.399 111.714 -64.0773 281.118 -64.0773 147.345 GPRESSURE: 39648500 -168.523 -10.8114 257.031 125.797 48.4712 -31.0755 206.942 10.6959 178.753 PRESSAVG: 39648500 -42.2852 40.2474 57.0015 40.2474 20.5692 -49.025 57.0015 -49.025 5.05442 GPRESSAVG: 39648500 -41.4348 39.5256 54.609 39.7626 20.3715 -49.9533 57.3491 -48.073 5.15975 TIMING: 39648500 CPU: 9310.13, 0.00976395/step Wall: 9310.13, 0.00976395/step, 28.0754 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39648500 1867.6839 10454.2511 6874.6170 85.1358 -81351.7006 568.4657 0.0000 0.0000 24564.2197 -36937.3274 312.1653 -61501.5471 -36753.7152 312.2263 -6.4367 19.5668 351844.7231 -5.5538 -5.3012 LDB: ============= START OF LOAD BALANCING ============== 9316.22 LDB: ============== END OF LOAD BALANCING =============== 9316.22 LDB: =============== DONE WITH MIGRATION ================ 9316.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9316.61 LDB: Largest compute 78 load 0.039737 is 12.0% of average load 0.330675 LDB: Average compute 0.012486 is 3.8% of average load 0.330675 LDB: TIME 9316.62 LOAD: AVG 0.330675 MAX 0.359634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9316.62 LOAD: AVG 0.330675 MAX 0.359634 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9316.62 LOAD: AVG 0.330675 MAX 0.350201 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9316.62 LDB: =============== DONE WITH MIGRATION ================ 9316.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39649000 -284.836 99.8749 8.01417 99.8749 590.253 -136.408 8.01417 -136.408 -53.4172 GPRESSURE: 39649000 -136.957 4.79847 44.1053 153.249 509.513 -3.56421 43.4772 -84.453 -46.6739 PRESSAVG: 39649000 -29.5092 -50.1234 -26.9569 -50.1234 17.9598 -44.0079 -26.9569 -44.0079 6.66545 GPRESSAVG: 39649000 -30.8385 -48.8333 -27.5121 -52.5486 17.9718 -43.7482 -28.3768 -44.5719 7.56897 TIMING: 39649000 CPU: 9315.02, 0.00978107/step Wall: 9315.02, 0.00978107/step, 28.1233 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39649000 1921.8929 10603.7252 6818.1971 76.0389 -81305.8734 565.0208 0.0000 0.0000 24450.7454 -36870.2530 310.7233 -61320.9984 -36697.8499 311.1191 83.9999 108.6273 348966.1732 -1.6280 -1.7659 PRESSURE: 39649500 8.03101 -176.863 -6.98859 -176.863 195.967 38.2241 -6.98859 38.2241 239.96 GPRESSURE: 39649500 49.4569 -200.316 14.2315 -217.09 201.326 68.8077 111.423 -58.08 203.25 PRESSAVG: 39649500 11.9676 11.7165 25.4267 11.7165 16.3323 -30.5832 25.4267 -30.5832 -0.230706 GPRESSAVG: 39649500 13.6179 9.67591 24.8202 11.0301 15.7947 -32.6062 26.2493 -31.4183 -1.77203 TIMING: 39649500 CPU: 9319.89, 0.00973581/step Wall: 9319.89, 0.00973581/step, 27.9918 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39649500 1933.9981 10465.7495 6825.6030 104.1642 -81372.1773 623.7889 0.0000 0.0000 24346.5182 -37072.3554 309.3987 -61418.8736 -36896.4986 310.3622 147.9860 151.3441 350273.0184 9.3564 9.2135 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 112.091 -8.97133 -131.267 -8.97133 -193.504 306.937 -131.267 306.937 376.778 GPRESSURE: 39650000 87.6367 -257.756 -146.097 -139.355 -47.5836 238.119 6.4533 184.289 342.186 PRESSAVG: 39650000 2.88492 33.847 54.8162 33.847 -6.74413 23.8258 54.8162 23.8258 -5.01148 GPRESSAVG: 39650000 3.44093 33.6935 54.2276 34.9533 -7.66497 23.5372 55.1376 23.2811 -3.44626 TIMING: 39650000 CPU: 9324.83, 0.00988857/step Wall: 9324.83, 0.00988857/step, 28.4296 hours remaining, 3872.378906 MB of memory 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 1926.6572 10482.7844 6879.4851 87.8959 -81435.6872 479.1774 0.0000 0.0000 24539.3716 -37040.3156 311.8495 -61579.6872 -36866.8418 311.3207 98.4551 127.4130 350165.4903 -2.9569 -2.5568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39650000 PRESSURE: 39650500 -244.233 -130.68 -59.9322 -130.68 169.389 140.527 -59.9322 140.527 76.8855 GPRESSURE: 39650500 -105.797 -209.754 124.123 -125.853 125.716 84.4777 -297.32 -11.1594 36.3395 PRESSAVG: 39650500 27.1704 13.2557 -0.215302 13.2557 -18.4314 11.5491 -0.215302 11.5491 24.6627 GPRESSAVG: 39650500 26.8983 13.5239 -0.318779 11.5757 -16.3675 13.378 -1.54415 12.5069 25.6294 TIMING: 39650500 CPU: 9329.76, 0.00985293/step Wall: 9329.76, 0.00985293/step, 28.3258 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39650500 1866.1317 10433.6991 6821.6662 77.4105 -81530.2970 488.9210 0.0000 0.0000 24303.4850 -37538.9835 308.8518 -61842.4685 -37356.9450 309.9631 0.6806 18.7526 349042.0888 11.1339 12.0534 LDB: ============= START OF LOAD BALANCING ============== 9331.95 LDB: ============== END OF LOAD BALANCING =============== 9331.95 LDB: =============== DONE WITH MIGRATION ================ 9331.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9332.35 LDB: Largest compute 276 load 0.043211 is 13.0% of average load 0.331493 LDB: Average compute 0.012514 is 3.8% of average load 0.331493 LDB: TIME 9332.35 LOAD: AVG 0.331493 MAX 0.357972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9332.36 LOAD: AVG 0.331493 MAX 0.357972 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9332.36 LOAD: AVG 0.331493 MAX 0.350607 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9332.36 LDB: =============== DONE WITH MIGRATION ================ 9332.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39651000 -49.3473 -70.5681 121.236 -70.5681 372.554 17.0917 121.236 17.0917 411.669 GPRESSURE: 39651000 39.7216 63.2203 94.1436 -51.2677 344.755 140.813 80.7604 44.2271 435.017 PRESSAVG: 39651000 -75.104 44.1087 -45.2103 44.1087 75.0374 -26.78 -45.2103 -26.78 9.6815 GPRESSAVG: 39651000 -74.0473 44.6099 -44.1702 42.9438 75.3924 -25.9202 -42.9125 -23.9878 7.80815 TIMING: 39651000 CPU: 9334.67, 0.00981686/step Wall: 9334.67, 0.00981686/step, 28.2208 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39651000 1870.0605 10287.8959 6853.7990 78.8434 -81234.1222 552.7588 0.0000 0.0000 24217.3243 -37373.4402 307.7569 -61590.7645 -37202.2212 308.0855 244.9585 273.1645 350484.4992 3.2050 3.0511 PRESSURE: 39651500 -140.06 -404.545 -202.673 -404.545 6.89591 -261.133 -202.673 -261.133 42.5092 GPRESSURE: 39651500 -161.928 -284.112 -105.61 -223.306 84.8919 -248.613 -325.37 -261.589 1.45259 PRESSAVG: 39651500 -20.0955 -37.9217 -10.5825 -37.9217 -4.52706 7.4343 -10.5825 7.4343 2.80856 GPRESSAVG: 39651500 -19.8806 -37.844 -11.0911 -36.3469 -4.18748 8.17 -9.89289 5.07827 3.17524 TIMING: 39651500 CPU: 9339.52, 0.00971023/step Wall: 9339.52, 0.00971023/step, 27.9129 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39651500 1912.9909 10468.7250 6860.4755 81.3201 -81290.6257 424.1148 0.0000 0.0000 24519.1791 -37023.8202 311.5929 -61542.9993 -36848.2535 309.8708 -30.2183 -25.1944 348809.3343 -7.2713 -6.9643 PRESSURE: 39652000 115.34 -135.633 35.8813 -135.633 -313.123 -514.316 35.8813 -514.316 274.031 GPRESSURE: 39652000 111.485 -210.306 61.1481 9.26632 -93.4142 -341.679 94.4859 -467.801 157.892 PRESSAVG: 39652000 40.743 43.7938 27.1992 43.7938 -65.4955 -50.9246 27.1992 -50.9246 -0.884023 GPRESSAVG: 39652000 42.4932 44.4998 27.1465 44.873 -65.8633 -51.1783 24.792 -50.0526 -0.442424 TIMING: 39652000 CPU: 9344.41, 0.00977348/step Wall: 9344.41, 0.00977348/step, 28.0933 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39652000 1872.1816 10422.9966 6895.6488 97.5188 -81407.5216 604.4945 0.0000 0.0000 24322.9402 -37191.7411 309.0991 -61514.6812 -37008.5687 310.9711 25.4160 58.6543 349610.0874 -8.5455 -7.9375 LDB: ============= START OF LOAD BALANCING ============== 9347.58 LDB: ============== END OF LOAD BALANCING =============== 9347.58 LDB: =============== DONE WITH MIGRATION ================ 9347.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9347.97 LDB: Largest compute 2463 load 0.044099 is 13.4% of average load 0.330220 LDB: Average compute 0.012486 is 3.8% of average load 0.330220 LDB: TIME 9347.97 LOAD: AVG 0.33022 MAX 0.356977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9347.97 LOAD: AVG 0.33022 MAX 0.356977 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9347.97 LOAD: AVG 0.33022 MAX 0.349424 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9347.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9347.98 PRESSURE: 39652500 -91.1857 -8.29043 177.535 -8.29043 -73.1988 -217.316 177.535 -217.316 -264.843 GPRESSURE: 39652500 8.2877 15.6917 34.1777 -76.8984 -85.6834 -189.632 295.992 -207.81 -256.316 PRESSAVG: 39652500 64.5052 18.6436 8.7502 18.6436 -52.1077 -66.2016 8.7502 -66.2016 3.20833 GPRESSAVG: 39652500 63.8629 19.0337 8.3736 20.1634 -52.455 -65.7295 9.77912 -64.5477 2.4463 TIMING: 39652500 CPU: 9349.31, 0.00978952/step Wall: 9349.31, 0.00978952/step, 28.1381 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39652500 1923.1947 10358.8250 6887.1747 88.2127 -81775.0608 783.0930 0.0000 0.0000 24615.0690 -37119.4916 312.8115 -61734.5607 -36940.3023 309.9095 -143.0759 -111.2373 350511.7974 5.2019 4.6181 PRESSURE: 39653000 -507.131 -221.26 244.519 -221.26 376.561 6.54696 244.519 6.54696 15.7743 GPRESSURE: 39653000 -362.105 -102.131 353.583 -240.453 393.734 -64.3858 85.4821 -83.3735 -91.7186 PRESSAVG: 39653000 59.9507 26.2299 69.8182 26.2299 3.9197 -39.0999 69.8182 -39.0999 -22.1738 GPRESSAVG: 39653000 59.5239 25.7543 69.34 25.3867 2.30475 -38.3125 70.0536 -41.7733 -22.8722 TIMING: 39653000 CPU: 9354.19, 0.0097754/step Wall: 9354.19, 0.0097754/step, 28.0961 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39653000 1943.5560 10497.9699 6876.8380 80.6479 -81428.3528 597.7241 0.0000 0.0000 24575.1454 -36856.4716 312.3041 -61431.6169 -36679.1235 310.4867 -38.2653 -20.0298 350411.0707 13.8989 12.9855 PRESSURE: 39653500 -343.09 380.498 320.878 380.498 -384.009 -375.978 320.878 -375.978 -369.782 GPRESSURE: 39653500 -199.493 415.184 316.287 406.549 -383.691 -96.9834 134.334 -434.288 -469.861 PRESSAVG: 39653500 28.8625 -10.2074 15.457 -10.2074 -49.2597 -4.92488 15.457 -4.92488 -38.9592 GPRESSAVG: 39653500 29.4588 -9.92964 15.1328 -9.81694 -49.6227 -5.95584 13.9052 -3.01263 -38.8637 TIMING: 39653500 CPU: 9359.07, 0.00975271/step Wall: 9359.07, 0.00975271/step, 28.0296 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39653500 1879.0720 10658.1012 6931.0734 97.5058 -81378.4952 466.5835 0.0000 0.0000 24336.4414 -37009.7179 309.2707 -61346.1593 -36834.7499 311.4876 -365.6272 -351.0151 350591.9076 -19.7855 -19.6759 LDB: ============= START OF LOAD BALANCING ============== 9363.22 LDB: ============== END OF LOAD BALANCING =============== 9363.22 LDB: =============== DONE WITH MIGRATION ================ 9363.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9363.61 LDB: Largest compute 77 load 0.044015 is 13.4% of average load 0.329517 LDB: Average compute 0.012493 is 3.8% of average load 0.329517 LDB: TIME 9363.61 LOAD: AVG 0.329517 MAX 0.355737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9363.61 LOAD: AVG 0.329517 MAX 0.355737 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9363.61 LOAD: AVG 0.329517 MAX 0.347507 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9363.62 LDB: =============== DONE WITH MIGRATION ================ 9363.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 39654000 154.443 -92.7121 -112.924 -92.7121 -305.156 210.245 -112.924 210.245 -469.933 GPRESSURE: 39654000 214.297 -134.57 4.07786 -96.9525 -285.925 142.487 -120.997 245.848 -490.85 PRESSAVG: 39654000 -4.5628 61.682 -28.8756 61.682 10.0127 15.0779 -28.8756 15.0779 -1.35827 GPRESSAVG: 39654000 -6.19788 62.7788 -28.5742 61.4865 11.5548 14.5419 -28.7552 14.9382 -0.192872 TIMING: 39654000 CPU: 9363.97, 0.00980713/step Wall: 9363.97, 0.00980713/step, 28.1846 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39654000 1907.4852 10495.8281 6886.2186 89.9308 -81388.7734 523.7285 0.0000 0.0000 24240.4748 -37245.1074 308.0511 -61485.5821 -37064.0663 310.2197 -206.8823 -187.4929 349495.9876 1.3639 1.7213 PRESSURE: 39654500 45.9029 -115.343 -169.124 -115.343 170.847 612.118 -169.124 612.118 99.6718 GPRESSURE: 39654500 40.1951 -130.38 -205.367 -260.385 166.016 452.649 -97.8393 591.32 109.653 PRESSAVG: 39654500 -21.3661 3.31086 -73.0441 3.31086 -18.7195 32.5566 -73.0441 32.5566 -24.4512 GPRESSAVG: 39654500 -19.6858 3.18749 -72.3131 1.54379 -16.9279 31.0303 -71.4728 31.1856 -25.1983 TIMING: 39654500 CPU: 9368.86, 0.00976992/step Wall: 9368.86, 0.00976992/step, 28.0763 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39654500 1892.4554 10440.3968 6853.6630 92.0224 -81856.9862 685.4524 0.0000 0.0000 24446.0087 -37446.9875 310.6631 -61892.9962 -37267.4789 309.5421 105.4739 105.2879 349114.6521 -21.5123 -20.6040 WRITING COORDINATES TO DCD FILE AT STEP 39655000 WRITING COORDINATES TO RESTART FILE AT STEP 39655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39655000 -221.781 -159.29 -134.261 -159.29 51.1051 -165.265 -134.261 -165.265 -186.615 GPRESSURE: 39655000 -131.409 -133.32 -60.4008 -47.1262 -9.6868 -213.722 22.2729 -23.8143 -145.377 PRESSAVG: 39655000 12.5953 -10.0906 -34.5578 -10.0906 60.4983 8.54638 -34.5578 8.54638 -3.46217 GPRESSAVG: 39655000 11.6054 -10.3605 -36.5142 -8.70882 61.4964 9.74788 -34.8344 12.0093 -3.24203 TIMING: 39655000 CPU: 9373.75, 0.00977945/step Wall: 9373.75, 0.00977945/step, 28.1023 hours remaining, 3872.378906 MB of memory 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 1905.9983 10269.9153 6888.2898 79.1212 -81450.5017 511.5525 0.0000 0.0000 24289.1608 -37506.4637 308.6698 -61795.6245 -37330.0200 309.2315 -119.0968 -95.4910 349693.7429 23.2105 23.2866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39655000 WRITING VELOCITIES TO RESTART FILE AT STEP 39655000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9378.87 LDB: ============== END OF LOAD BALANCING =============== 9378.87 LDB: =============== DONE WITH MIGRATION ================ 9378.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9379.27 LDB: Largest compute 77 load 0.043157 is 13.0% of average load 0.332113 LDB: Average compute 0.012531 is 3.8% of average load 0.332113 LDB: TIME 9379.27 LOAD: AVG 0.332113 MAX 0.355906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9379.27 LOAD: AVG 0.332113 MAX 0.355906 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9379.27 LOAD: AVG 0.332113 MAX 0.351751 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9379.27 LDB: =============== DONE WITH MIGRATION ================ 9379.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 39655500 39.6052 -388.987 -249.639 -388.987 -251.355 493.559 -249.639 493.559 -274.032 GPRESSURE: 39655500 -18.4888 -239.478 -231.342 -355.285 -96.6378 582.462 -196.365 380.297 -314.457 PRESSAVG: 39655500 29.3192 34.8606 -33.8258 34.8606 -43.0676 -0.184184 -33.8258 -0.184184 8.67778 GPRESSAVG: 39655500 29.9263 36.2914 -31.3632 34.871 -43.8972 1.21346 -32.0216 -0.108583 8.763 TIMING: 39655500 CPU: 9378.65, 0.00979755/step Wall: 9378.65, 0.00979755/step, 28.153 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39655500 1934.0582 10321.2853 6922.5222 87.7727 -81867.4048 554.4892 0.0000 0.0000 24361.8463 -37685.4309 309.5935 -62047.2772 -37508.1859 307.9663 -161.9273 -143.1946 348190.3902 -1.6902 -1.7360 PRESSURE: 39656000 125.586 -149.553 -205.758 -149.553 207.535 -104.591 -205.758 -104.591 426.949 GPRESSURE: 39656000 52.9294 -207.6 -262.808 50.6901 207.622 -145.585 -185.355 -128.113 520.586 PRESSAVG: 39656000 33.8522 -40.5105 -55.1122 -40.5105 -29.7609 35.4486 -55.1122 35.4486 4.4135 GPRESSAVG: 39656000 35.8322 -41.7 -55.4459 -40.5839 -29.9902 33.6301 -52.2869 36.2499 3.85139 TIMING: 39656000 CPU: 9383.55, 0.00979724/step Wall: 9383.55, 0.00979724/step, 28.1507 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39656000 1898.3470 10355.2767 6860.8964 93.0910 -81780.3458 618.8096 0.0000 0.0000 24368.9764 -37584.9488 309.6841 -61953.9252 -37409.1951 309.5800 253.3567 260.3792 347966.6085 2.8349 3.2311 PRESSURE: 39656500 -102.393 -26.1364 101.977 -26.1364 -464.202 80.434 101.977 80.434 -313.641 GPRESSURE: 39656500 -145.624 13.5427 108.159 201.492 -405.618 30.5288 29.2346 187.017 -224.631 PRESSAVG: 39656500 12.5081 -19.9405 5.74246 -19.9405 20.4771 61.159 5.74246 61.159 0.565936 GPRESSAVG: 39656500 10.9322 -21.0458 5.44908 -20.0841 20.9867 61.8369 5.5274 60.0145 -0.572682 TIMING: 39656500 CPU: 9388.42, 0.00975686/step Wall: 9388.42, 0.00975686/step, 28.0334 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39656500 1859.5052 10290.6686 6869.4808 84.5100 -81473.8062 529.8216 0.0000 0.0000 24187.9099 -37651.9102 307.3831 -61839.8201 -37471.0737 308.4033 -293.4117 -258.6243 350152.2523 11.1837 10.4488 LDB: ============= START OF LOAD BALANCING ============== 9394.51 LDB: ============== END OF LOAD BALANCING =============== 9394.51 LDB: =============== DONE WITH MIGRATION ================ 9394.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9394.9 LDB: Largest compute 77 load 0.041857 is 12.7% of average load 0.330674 LDB: Average compute 0.012507 is 3.8% of average load 0.330674 LDB: TIME 9394.9 LOAD: AVG 0.330674 MAX 0.355983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9394.9 LOAD: AVG 0.330674 MAX 0.355983 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9394.91 LOAD: AVG 0.330674 MAX 0.350016 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9394.91 LDB: =============== DONE WITH MIGRATION ================ 9394.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 39657000 404.869 59.0065 -42.8968 59.0065 276.399 235.367 -42.8968 235.367 -285.69 GPRESSURE: 39657000 314.806 126.095 31.1635 109.335 348.905 238.301 -133.578 180.961 -262.447 PRESSAVG: 39657000 2.8171 -69.0731 25.1895 -69.0731 -26.0127 -51.1073 25.1895 -51.1073 -10.8955 GPRESSAVG: 39657000 3.60494 -68.8352 23.5235 -67.5109 -27.1247 -50.1296 25.1374 -51.9264 -11.86 TIMING: 39657000 CPU: 9393.31, 0.00977327/step Wall: 9393.31, 0.00977327/step, 28.0791 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39657000 1892.9817 10262.7295 6901.5174 95.5529 -81625.7933 664.5145 0.0000 0.0000 24160.9115 -37647.5858 307.0400 -61808.4973 -37465.5126 308.1419 131.8597 133.7547 349954.9738 -11.3637 -11.7932 PRESSURE: 39657500 -203.433 72.5083 -23.9412 72.5083 -124.304 -84.9083 -23.9412 -84.9083 348.425 GPRESSURE: 39657500 -178.763 195.423 1.87746 -53.4372 -111.159 -110.097 -12.9711 11.9748 379.777 PRESSAVG: 39657500 19.4799 -25.6941 20.2715 -25.6941 -24.0152 -50.8186 20.2715 -50.8186 8.17243 GPRESSAVG: 39657500 20.7657 -26.2787 21.0329 -24.9951 -23.8887 -51.2192 18.6585 -49.3728 8.07825 TIMING: 39657500 CPU: 9398.18, 0.00973069/step Wall: 9398.18, 0.00973069/step, 27.9555 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39657500 1882.7833 10331.0342 6856.7651 92.6135 -81863.9520 765.6260 0.0000 0.0000 24407.5068 -37527.6231 310.1738 -61935.1299 -37350.4838 308.4053 6.8959 29.9517 349586.7284 1.2124 1.6517 PRESSURE: 39658000 547.078 156.148 -149.935 156.148 51.2845 201.511 -149.935 201.511 -264.284 GPRESSURE: 39658000 593.319 226.583 -240.825 170.145 40.3808 87.5123 -150.567 101.149 -195.515 PRESSAVG: 39658000 84.5765 12.6199 14.1947 12.6199 -26.4603 -17.4798 14.1947 -17.4798 5.56466 GPRESSAVG: 39658000 84.4006 13.6219 13.0776 12.1023 -25.405 -17.3286 14.7846 -18.4971 6.12782 TIMING: 39658000 CPU: 9403.06, 0.00976607/step Wall: 9403.06, 0.00976607/step, 28.0557 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39658000 1919.0530 10479.2380 6890.1694 83.8781 -81982.3380 792.8238 0.0000 0.0000 24365.6152 -37451.5604 309.6414 -61817.1757 -37268.2371 309.2772 111.3597 146.0616 349045.8978 21.2270 21.7078 PRESSURE: 39658500 -335.052 -61.9712 37.1203 -61.9712 109.432 -112.504 37.1203 -112.504 -69.9453 GPRESSURE: 39658500 -207.858 -86.4101 -39.0443 -109.007 -23.0889 183.854 73.2279 -277.347 -49.4055 PRESSAVG: 39658500 -28.7915 7.14979 2.98358 7.14979 -64.3049 -51.384 2.98358 -51.384 -0.153242 GPRESSAVG: 39658500 -28.2208 7.55135 4.82476 7.11797 -64.3925 -50.5136 2.55467 -50.3667 1.27659 TIMING: 39658500 CPU: 9407.96, 0.00979629/step Wall: 9407.96, 0.00979629/step, 28.1412 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39658500 1830.9035 10427.7592 6872.5679 98.2731 -81344.2648 508.0200 0.0000 0.0000 24163.8640 -37442.8772 307.0775 -61606.7411 -37270.7164 308.1152 -98.5216 -93.4508 351344.2335 -31.0832 -30.4456 LDB: ============= START OF LOAD BALANCING ============== 9410.15 LDB: ============== END OF LOAD BALANCING =============== 9410.15 LDB: =============== DONE WITH MIGRATION ================ 9410.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9410.55 LDB: Largest compute 2465 load 0.042428 is 12.9% of average load 0.329806 LDB: Average compute 0.012457 is 3.8% of average load 0.329806 LDB: TIME 9410.55 LOAD: AVG 0.329806 MAX 0.356558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9410.55 LOAD: AVG 0.329806 MAX 0.356558 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9410.55 LOAD: AVG 0.329806 MAX 0.348787 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9410.56 LDB: =============== DONE WITH MIGRATION ================ 9410.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 39659000 383.649 417.053 -100.974 417.053 122.508 207.121 -100.974 207.121 -281.126 GPRESSURE: 39659000 336.579 440.68 -61.6762 397.217 149.735 143.567 -287.744 113.409 -181.797 PRESSAVG: 39659000 34.9707 -0.322311 16.9588 -0.322311 -35.8135 -31.9219 16.9588 -31.9219 3.05648 GPRESSAVG: 39659000 35.7481 0.417268 16.6254 1.10064 -37.372 -31.4823 15.231 -32.1384 1.78875 TIMING: 39659000 CPU: 9412.86, 0.00979752/step Wall: 9412.86, 0.00979752/step, 28.1434 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39659000 1879.2397 10344.0705 6916.7715 83.0293 -81378.5138 570.3916 0.0000 0.0000 24280.5803 -37304.4307 308.5608 -61585.0110 -37118.4199 308.7409 75.0104 101.5057 350550.8348 0.7379 0.0550 PRESSURE: 39659500 -90.9272 -27.2849 -19.8712 -27.2849 84.115 -50.5531 -19.8712 -50.5531 -114.119 GPRESSURE: 39659500 -20.7919 -96.334 -137.842 51.8659 158.444 -35.9161 -0.359898 -135.699 -160.604 PRESSAVG: 39659500 -3.40469 -25.8725 2.18375 -25.8725 34.1876 14.3533 2.18375 14.3533 -18.091 GPRESSAVG: 39659500 -4.74861 -26.4754 3.4184 -28.0602 34.8763 13.3836 3.66285 12.6741 -17.7208 TIMING: 39659500 CPU: 9417.73, 0.00975241/step Wall: 9417.73, 0.00975241/step, 28.0124 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39659500 1942.2977 10337.6322 6902.8498 86.1906 -81649.3558 602.6120 0.0000 0.0000 24420.5975 -37357.1761 310.3401 -61777.7736 -37187.7155 309.0830 -40.3105 -7.6505 350107.8535 4.2306 4.1356 PRESSURE: 39660000 423.465 -416.142 164.081 -416.142 486.693 -60.3749 164.081 -60.3749 626.13 GPRESSURE: 39660000 377.171 -252.947 202.321 -378.06 547.606 -92.9544 85.2465 73.9011 676.773 PRESSAVG: 39660000 -8.82342 0.00322279 35.69 0.00322277 8.07693 23.341 35.69 23.341 1.7247 GPRESSAVG: 39660000 -9.35914 1.74048 36.5569 -0.593593 7.13602 23.5329 36.0332 24.8271 0.754096 TIMING: 39660000 CPU: 9422.62, 0.00977613/step Wall: 9422.62, 0.00977614/step, 28.0792 hours remaining, 3872.378906 MB of memory 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 1857.0460 10520.2171 6865.2894 83.1944 -81695.9045 796.6296 0.0000 0.0000 24331.1467 -37242.3813 309.2034 -61573.5280 -37064.0276 309.7684 512.0960 533.8499 349785.6272 0.3261 -0.4897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39660000 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 LDB: ============= START OF LOAD BALANCING ============== 9425.81 LDB: ============== END OF LOAD BALANCING =============== 9425.81 LDB: =============== DONE WITH MIGRATION ================ 9425.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9426.2 LDB: Largest compute 2463 load 0.043746 is 13.3% of average load 0.329987 LDB: Average compute 0.012484 is 3.8% of average load 0.329987 LDB: TIME 9426.21 LOAD: AVG 0.329987 MAX 0.361511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9426.21 LOAD: AVG 0.329987 MAX 0.361511 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9426.21 LOAD: AVG 0.329987 MAX 0.348916 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9426.21 LDB: =============== DONE WITH MIGRATION ================ 9426.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 39660500 485.04 -166.205 56.1273 -166.205 -129.643 304.481 56.1273 304.481 943.574 GPRESSURE: 39660500 391.298 -127.942 157.647 -64.5834 94.8999 280.061 389.346 181.345 825.995 PRESSAVG: 39660500 55.5706 -21.3333 -32.2409 -21.3333 14.6522 -22.1294 -32.2409 -22.1294 1.18792 GPRESSAVG: 39660500 58.0037 -21.9568 -29.555 -20.2592 15.5112 -20.5977 -31.6199 -22.2055 0.830034 TIMING: 39660500 CPU: 9427.54, 0.00983059/step Wall: 9427.54, 0.00983059/step, 28.2343 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39660500 1928.8625 10456.3438 6868.8141 93.6930 -81802.8611 751.9122 0.0000 0.0000 24528.8871 -37174.3484 311.7163 -61703.2355 -37004.9917 309.6446 432.9904 437.3977 349136.0818 23.8036 24.7817 PRESSURE: 39661000 145.798 159.097 -467.837 159.097 -8.67606 -177.484 -467.837 -177.484 -236.378 GPRESSURE: 39661000 347.446 189.022 -472.057 151.086 -75.0714 -230.759 -529.982 -192.239 -195.201 PRESSAVG: 39661000 2.75693 -50.247 18.845 -50.247 39.9303 16.6455 18.845 16.6455 -38.6839 GPRESSAVG: 39661000 2.74189 -50.6399 17.7602 -50.937 38.5581 15.9301 16.3392 18.3728 -38.3228 TIMING: 39661000 CPU: 9432.44, 0.00981111/step Wall: 9432.44, 0.00981112/step, 28.177 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39661000 1897.0525 10455.3257 6873.3359 80.8904 -81301.2317 575.4513 0.0000 0.0000 24428.6949 -36990.4809 310.4430 -61419.1758 -36818.9038 310.3271 -33.0853 25.7245 351050.3161 1.3344 0.9924 PRESSURE: 39661500 -311.72 -141.153 -197.491 -141.153 147.984 -33.0494 -197.491 -33.0494 -238.809 GPRESSURE: 39661500 -269.74 -199.113 -16.885 -140.435 51.7236 5.94397 -52.4912 126.46 -118.5 PRESSAVG: 39661500 -48.9214 6.60873 -52.0545 6.60873 19.1665 36.5995 -52.0545 36.5995 14.3968 GPRESSAVG: 39661500 -49.1878 7.32848 -52.4911 9.07509 19.7632 38.7767 -51.2085 37.5824 14.3669 TIMING: 39661500 CPU: 9437.31, 0.00973843/step Wall: 9437.31, 0.00973843/step, 27.9669 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39661500 1939.7544 10516.0162 6849.3819 97.2924 -81577.4970 723.1455 0.0000 0.0000 24352.3292 -37099.5775 309.4726 -61451.9066 -36923.1251 310.9941 -134.1814 -112.1723 349866.3349 -5.1194 -5.0192 LDB: ============= START OF LOAD BALANCING ============== 9441.45 LDB: ============== END OF LOAD BALANCING =============== 9441.45 LDB: =============== DONE WITH MIGRATION ================ 9441.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9441.84 LDB: Largest compute 2464 load 0.045442 is 13.8% of average load 0.329241 LDB: Average compute 0.012446 is 3.8% of average load 0.329241 LDB: TIME 9441.85 LOAD: AVG 0.329241 MAX 0.367202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9441.85 LOAD: AVG 0.329241 MAX 0.367202 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9441.85 LOAD: AVG 0.329241 MAX 0.348654 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9441.85 LDB: =============== DONE WITH MIGRATION ================ 9441.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39662000 246.899 22.6192 114.215 22.6192 162.253 -65.2133 114.215 -65.2133 50.1776 GPRESSURE: 39662000 140.812 7.60015 257.688 88.9417 44.0106 -61.3172 171.158 -243.298 321.433 PRESSAVG: 39662000 -2.51761 -44.2208 22.1188 -44.2208 25.9987 -51.1219 22.1188 -51.1219 18.222 GPRESSAVG: 39662000 -2.7375 -44.266 21.7838 -44.0864 24.3633 -50.8682 21.5876 -50.8997 17.6546 TIMING: 39662000 CPU: 9442.18, 0.00973305/step Wall: 9442.18, 0.00973305/step, 27.9501 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39662000 1891.5818 10391.9977 6907.7940 90.7415 -81813.3937 915.8784 0.0000 0.0000 24320.5092 -37294.8912 309.0682 -61615.4004 -37120.6222 310.3275 153.1098 168.7519 349693.4879 13.9011 13.0935 PRESSURE: 39662500 -80.3077 -344.614 121.149 -344.614 -103.708 -66.1516 121.149 -66.1516 -0.770365 GPRESSURE: 39662500 -210.363 -413.003 296.377 -158.401 47.6417 -96.256 50.6357 -45.6694 4.02762 PRESSAVG: 39662500 12.7805 48.0124 19.9904 48.0124 -20.5911 -17.2531 19.9904 -17.2531 -1.08099 GPRESSAVG: 39662500 12.4245 47.995 19.371 46.4037 -18.6657 -16.589 18.4264 -15.9878 -2.64362 TIMING: 39662500 CPU: 9447.04, 0.00973165/step Wall: 9447.04, 0.00973165/step, 27.9447 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39662500 1893.3311 10459.8370 6887.0404 92.7698 -81562.3577 487.7131 0.0000 0.0000 24482.8839 -37258.7824 311.1317 -61741.6663 -37088.6043 309.4082 -61.5955 -52.8980 347942.5086 -2.9639 -2.9616 PRESSURE: 39663000 -415.325 -5.37785 121.74 -5.37785 -322.032 -19.2161 121.74 -19.2161 -591.073 GPRESSURE: 39663000 -440.987 -118.927 -35.9508 82.097 -440.314 -18.0243 180.803 225.028 -391.317 PRESSAVG: 39663000 48.64 -17.3568 34.8773 -17.3568 -36.0874 -70.3947 34.8773 -70.3947 37.0156 GPRESSAVG: 39663000 48.5889 -17.7857 33.444 -16.1441 -36 -68.9474 36.3858 -71.2657 38.0557 TIMING: 39663000 CPU: 9451.93, 0.00977862/step Wall: 9451.93, 0.00977862/step, 28.0782 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39663000 1914.3285 10415.9500 6833.1287 82.6331 -81690.2291 621.8767 0.0000 0.0000 24327.8087 -37494.5035 309.1610 -61822.3122 -37318.0253 309.3637 -442.8099 -424.2060 349894.3408 16.5227 16.8815 LDB: ============= START OF LOAD BALANCING ============== 9457.04 LDB: ============== END OF LOAD BALANCING =============== 9457.04 LDB: =============== DONE WITH MIGRATION ================ 9457.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9457.43 LDB: Largest compute 2463 load 0.044197 is 13.4% of average load 0.331007 LDB: Average compute 0.012515 is 3.8% of average load 0.331007 LDB: TIME 9457.43 LOAD: AVG 0.331007 MAX 0.359956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9457.44 LOAD: AVG 0.331007 MAX 0.359956 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9457.44 LOAD: AVG 0.331007 MAX 0.349982 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9457.44 LDB: =============== DONE WITH MIGRATION ================ 9457.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 39663500 -55.3078 -85.6528 -274.909 -85.6528 77.8372 -254.152 -274.909 -254.152 -50.5218 GPRESSURE: 39663500 -29.8667 9.01543 -306.759 -77.1066 85.74 -351.553 -133.325 -263.224 -61.3166 PRESSAVG: 39663500 -22.7716 -22.1923 37.6446 -22.1923 19.7859 -43.1059 37.6446 -43.1059 -2.10798 GPRESSAVG: 39663500 -23.1773 -23.1379 38.3712 -22.185 19.2848 -43.7132 37.1539 -42.1245 -0.871155 TIMING: 39663500 CPU: 9456.81, 0.00975381/step Wall: 9456.81, 0.00975381/step, 28.0056 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39663500 1881.6914 10526.1062 6846.0370 87.1080 -82085.9973 790.6097 0.0000 0.0000 24322.6045 -37631.8404 309.0948 -61954.4449 -37462.0283 308.2695 -9.3308 -1.8144 349507.8523 -1.6979 -1.5879 PRESSURE: 39664000 -654.971 -185.551 -142.488 -185.551 -591.942 231.545 -142.488 231.545 -220.484 GPRESSURE: 39664000 -674.431 -132.259 -190.504 -241.394 -538.607 97.8836 -220.795 27.6816 -214.103 PRESSAVG: 39664000 -5.41328 1.72396 -17.4618 1.72396 -11.539 6.52219 -17.4618 6.52219 -27.924 GPRESSAVG: 39664000 -5.09691 3.23191 -16.6994 1.96409 -10.6753 5.31891 -18.2868 6.84112 -28.1804 TIMING: 39664000 CPU: 9461.66, 0.00970852/step Wall: 9461.66, 0.00970852/step, 27.8742 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39664000 1957.6303 10580.2559 6840.9275 84.4227 -81759.8634 549.0800 0.0000 0.0000 24457.4383 -37290.1087 310.8083 -61747.5470 -37122.9529 309.3555 -489.1323 -475.7136 348566.4362 -14.9587 -14.6509 PRESSURE: 39664500 -263.485 -170.027 -25.1748 -170.027 254.148 289.982 -25.1748 289.982 832.715 GPRESSURE: 39664500 -190.579 -159.194 -129.927 -283.643 209.23 204.698 45.8574 203.626 953.134 PRESSAVG: 39664500 -83.6559 5.93521 -28.2611 5.93521 78.3908 24.2289 -28.2611 24.2289 -18.5189 GPRESSAVG: 39664500 -81.192 6.04636 -28.6839 7.02856 76.4494 23.7834 -28.7721 23.627 -16.3306 TIMING: 39664500 CPU: 9466.56, 0.00978865/step Wall: 9466.56, 0.00978865/step, 28.1029 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39664500 1927.5451 10565.4316 6885.4476 95.2257 -81648.2822 717.4108 0.0000 0.0000 24434.1253 -37023.0961 310.5120 -61457.2214 -36853.7397 310.8567 274.4591 323.9284 350126.4302 -7.9280 -7.0244 LDB: ============= START OF LOAD BALANCING ============== 9472.67 LDB: ============== END OF LOAD BALANCING =============== 9472.67 LDB: =============== DONE WITH MIGRATION ================ 9472.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9473.07 LDB: Largest compute 2463 load 0.043047 is 13.1% of average load 0.329163 LDB: Average compute 0.012453 is 3.8% of average load 0.329163 LDB: TIME 9473.07 LOAD: AVG 0.329163 MAX 0.366157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9473.08 LOAD: AVG 0.329163 MAX 0.366157 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9473.08 LOAD: AVG 0.329163 MAX 0.348711 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9473.08 LDB: =============== DONE WITH MIGRATION ================ 9473.08 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 286.429 -7.46905 44.7966 -7.46905 694.411 59.4615 44.7966 59.4615 346.883 GPRESSURE: 39665000 373.213 83.6897 15.9564 -59.9094 637.784 89.5092 114.868 144.509 347.577 PRESSAVG: 39665000 7.22782 16.7816 -14.5117 16.7816 -6.32055 4.7529 -14.5117 4.7529 -6.34581 GPRESSAVG: 39665000 7.15643 15.9868 -14.0597 18.0372 -5.49129 5.29971 -14.6779 5.90227 -7.49762 TIMING: 39665000 CPU: 9471.49, 0.00986206/step Wall: 9471.49, 0.00986206/step, 28.3123 hours remaining, 3872.378906 MB of memory 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 1871.7958 10281.5738 6796.8166 85.4542 -81848.8243 811.3581 0.0000 0.0000 24434.5497 -37567.2761 310.5174 -62001.8258 -37389.5642 309.2031 442.5745 452.8580 350459.2654 -1.8128 -1.9442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39665000 PRESSURE: 39665500 8.46783 117.296 -75.8699 117.296 445.779 -336.7 -75.8699 -336.7 395.73 GPRESSURE: 39665500 123.242 367.384 -176.127 352.941 447.526 -201.682 167.115 -316.832 311.353 PRESSAVG: 39665500 -17.8741 -15.6281 0.48056 -15.6281 45.7757 -46.157 0.48056 -46.157 6.52056 GPRESSAVG: 39665500 -18.3011 -16.0128 0.603762 -14.8737 45.8067 -48.5199 0.647535 -45.8166 6.6338 TIMING: 39665500 CPU: 9476.37, 0.00977244/step Wall: 9476.37, 0.00977244/step, 28.0537 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39665500 1843.9707 10556.5895 6877.1923 93.1153 -81552.0131 604.8554 0.0000 0.0000 24358.7727 -37217.5172 309.5545 -61576.2899 -37038.6633 309.3223 283.3256 294.0402 349917.0104 11.4741 11.3798 PRESSURE: 39666000 125.953 29.1851 59.3327 29.1851 -81.4766 63.0975 59.3327 63.0975 159.699 GPRESSURE: 39666000 167.375 89.5451 21.5975 -171.099 -83.747 -101.217 42.5753 -109.66 206.634 PRESSAVG: 39666000 11.9757 -37.3536 -7.66113 -37.3536 -27.4072 -38.3775 -7.66113 -38.3775 11.4389 GPRESSAVG: 39666000 11.4912 -37.3319 -7.29245 -40.0973 -26.7712 -37.7825 -8.25351 -37.8793 12.1962 TIMING: 39666000 CPU: 9481.23, 0.00970438/step Wall: 9481.23, 0.00970438/step, 27.857 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39666000 1877.3493 10346.6331 6877.9459 89.2503 -81197.3252 563.7716 0.0000 0.0000 24049.4043 -37392.9707 305.6230 -61442.3750 -37227.1740 309.1783 68.0587 96.7538 350881.2446 -1.3309 -1.0279 PRESSURE: 39666500 214.962 -115.021 230.334 -115.021 -246.728 183.951 230.334 183.951 119.833 GPRESSURE: 39666500 341.529 -55.2303 142.695 -120.949 -285.258 183.299 180.249 25.9215 33.8665 PRESSAVG: 39666500 16.2639 -9.43129 25.2166 -9.43129 45.0379 -90.9999 25.2166 -90.9999 -16.1135 GPRESSAVG: 39666500 18.66 -10.0163 24.9509 -9.07694 45.5478 -91.801 24.2272 -89.1605 -18.431 TIMING: 39666500 CPU: 9486.03, 0.00961519/step Wall: 9486.03, 0.00961519/step, 27.5996 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39666500 1899.9746 10468.4879 6830.0311 77.7543 -82000.1180 835.2931 0.0000 0.0000 24533.3709 -37355.2060 311.7733 -61888.5770 -37171.5267 309.0125 29.3559 30.0460 349982.8178 15.0627 15.2589 LDB: ============= START OF LOAD BALANCING ============== 9488.23 LDB: ============== END OF LOAD BALANCING =============== 9488.23 LDB: =============== DONE WITH MIGRATION ================ 9488.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9488.62 LDB: Largest compute 2463 load 0.044460 is 13.4% of average load 0.330773 LDB: Average compute 0.012484 is 3.8% of average load 0.330773 LDB: TIME 9488.62 LOAD: AVG 0.330773 MAX 0.356596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9488.62 LOAD: AVG 0.330773 MAX 0.356596 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9488.62 LOAD: AVG 0.330773 MAX 0.350257 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9488.63 LDB: =============== DONE WITH MIGRATION ================ 9488.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 39667000 58.994 -229.192 279.37 -229.192 -116.402 -344.036 279.37 -344.036 876.319 GPRESSURE: 39667000 57.1474 -169.945 284.914 -219.774 -151.228 -383.564 143.706 -356.091 933.285 PRESSAVG: 39667000 25.1067 -24.6038 3.06646 -24.6038 -18.3893 -87.6966 3.06646 -87.6966 5.05303 GPRESSAVG: 39667000 24.3161 -26.1833 3.60299 -25.1877 -16.7985 -88.8696 1.99849 -87.7716 6.33558 TIMING: 39667000 CPU: 9490.9, 0.00973919/step Wall: 9490.9, 0.00973919/step, 27.9542 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39667000 1847.7346 10419.4400 6816.6302 94.6658 -81432.9487 543.0100 0.0000 0.0000 24341.2121 -37370.2561 309.3313 -61711.4682 -37197.0290 309.1480 272.9703 279.7347 349655.3334 3.9235 4.6177 PRESSURE: 39667500 -328.039 53.2945 120.829 53.2945 -662.54 1.45501 120.829 1.45501 -570.142 GPRESSURE: 39667500 -274.627 -35.2754 83.0284 244.196 -745.691 1.14543 -21.2574 -94.6207 -510.548 PRESSAVG: 39667500 34.8462 7.19858 -36.5865 7.19858 -5.30345 23.8631 -36.5865 23.8631 19.8671 GPRESSAVG: 39667500 34.3594 7.66319 -36.2975 6.90088 -5.5997 23.8128 -36.5685 23.7625 21.536 TIMING: 39667500 CPU: 9495.8, 0.00978435/step Wall: 9495.8, 0.00978435/step, 28.0824 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39667500 1907.6219 10506.6519 6929.2439 84.9906 -81305.3921 371.5682 0.0000 0.0000 24353.2020 -37152.1136 309.4837 -61505.3156 -36968.7836 310.0547 -520.2403 -510.2888 348922.0076 16.4699 16.7652 PRESSURE: 39668000 175.295 219.144 70.9716 219.144 -336.548 33.8624 70.9716 33.8624 -159.028 GPRESSURE: 39668000 118.43 133.939 28.1547 252.47 -384.716 146.85 197.609 -145.849 -81.0111 PRESSAVG: 39668000 8.92433 -7.45774 13.0517 -7.45774 -9.34263 -58.6227 13.0517 -58.6227 24.7365 GPRESSAVG: 39668000 8.9919 -8.33538 13.0197 -6.29261 -10.0036 -59.9658 13.6126 -57.2542 24.3543 TIMING: 39668000 CPU: 9500.7, 0.00980016/step Wall: 9500.7, 0.00980016/step, 28.1265 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39668000 1953.1255 10379.9652 6876.8181 85.2994 -81797.5289 626.9234 0.0000 0.0000 24759.1283 -37116.2690 314.6422 -61875.3973 -36928.2081 310.0527 -106.7606 -115.7656 349956.7246 8.1061 7.7809 LDB: ============= START OF LOAD BALANCING ============== 9503.86 LDB: ============== END OF LOAD BALANCING =============== 9503.86 LDB: =============== DONE WITH MIGRATION ================ 9503.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9504.25 LDB: Largest compute 95 load 0.043522 is 13.3% of average load 0.328285 LDB: Average compute 0.012413 is 3.8% of average load 0.328285 LDB: TIME 9504.25 LOAD: AVG 0.328285 MAX 0.35445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9504.25 LOAD: AVG 0.328285 MAX 0.35445 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9504.26 LOAD: AVG 0.328285 MAX 0.3477 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9504.26 LDB: =============== DONE WITH MIGRATION ================ 9504.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 39668500 -232.268 51.0745 -229.298 51.0745 -313.584 43.9269 -229.298 43.9269 -379.191 GPRESSURE: 39668500 -188.565 -200.295 -53.8516 103.849 -191.026 -130.876 -94.4493 -21.1433 -462.586 PRESSAVG: 39668500 58.5467 2.01455 -21.095 2.01455 -66.113 -15.627 -21.095 -15.627 22.9642 GPRESSAVG: 39668500 59.3543 3.46372 -20.9633 1.19415 -66.6929 -16.9243 -19.8693 -15.731 22.0115 TIMING: 39668500 CPU: 9505.57, 0.00975286/step Wall: 9505.57, 0.00975286/step, 27.9893 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39668500 1941.7967 10522.9558 6886.7697 83.2975 -81221.9353 518.5952 0.0000 0.0000 24222.1411 -37046.3793 307.8181 -61268.5204 -36877.4619 310.0808 -308.3479 -280.7257 350911.6934 5.1326 4.8910 PRESSURE: 39669000 118.525 257.357 -25.0302 257.357 9.02662 528.244 -25.0302 528.244 172.828 GPRESSURE: 39669000 273.122 146.27 42.61 256.468 43.0461 388.942 -29.8689 365.497 73.1754 PRESSAVG: 39669000 -13.5797 -24.0164 -23.7448 -24.0164 22.0094 -51.5672 -23.7448 -51.5672 22.6043 GPRESSAVG: 39669000 -16.2557 -24.0234 -21.8396 -25.813 21.8965 -52.4019 -23.8129 -52.4589 24.1023 TIMING: 39669000 CPU: 9510.43, 0.00971932/step Wall: 9510.43, 0.00971932/step, 27.8917 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39669000 1929.7220 10387.0630 6876.2759 82.4439 -81816.1458 912.8167 0.0000 0.0000 24639.5223 -36988.3021 313.1223 -61627.8244 -36803.7560 310.4536 100.1266 129.7813 350192.1384 10.3446 9.9143 PRESSURE: 39669500 59.908 336.242 -91.7469 336.242 47.4988 464.905 -91.7469 464.905 -421.14 GPRESSURE: 39669500 153.021 299.953 -67.1261 352.478 57.4352 363.742 -110.939 377.863 -420.738 PRESSAVG: 39669500 -13.0599 -55.767 52.1277 -55.767 42.1084 -17.7435 52.1277 -17.7435 -8.20275 GPRESSAVG: 39669500 -13.6093 -55.2376 51.0795 -53.2977 38.8999 -19.0292 52.2578 -16.3421 -7.65825 TIMING: 39669500 CPU: 9515.32, 0.00978098/step Wall: 9515.32, 0.00978098/step, 28.0673 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39669500 1913.0946 10368.8361 6847.5441 88.4151 -81534.0371 631.9285 0.0000 0.0000 24430.7947 -37253.4241 310.4697 -61684.2188 -37081.0165 310.1248 -104.5779 -70.0942 350844.6897 6.9486 5.8775 LDB: ============= START OF LOAD BALANCING ============== 9519.45 LDB: ============== END OF LOAD BALANCING =============== 9519.45 LDB: =============== DONE WITH MIGRATION ================ 9519.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9519.84 LDB: Largest compute 78 load 0.042429 is 12.9% of average load 0.328963 LDB: Average compute 0.012443 is 3.8% of average load 0.328963 LDB: TIME 9519.85 LOAD: AVG 0.328963 MAX 0.35274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9519.85 LOAD: AVG 0.328963 MAX 0.35274 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9519.85 LOAD: AVG 0.328963 MAX 0.348539 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9519.85 LDB: =============== DONE WITH MIGRATION ================ 9519.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 39670000 526.913 48.5943 151.92 48.5943 -95.0465 -131.484 151.92 -131.484 1035.82 GPRESSURE: 39670000 351.636 -42.7296 290.677 -59.0707 116.569 -153.332 127.621 -136.333 1058.01 PRESSAVG: 39670000 -7.92656 41.0666 59.7909 41.0666 3.74285 -2.82283 59.7909 -2.82283 -7.71301 GPRESSAVG: 39670000 -8.00312 40.4382 57.7866 41.5557 3.71238 -2.65923 62.1453 -2.66908 -8.21495 TIMING: 39670000 CPU: 9520.2, 0.00976172/step Wall: 9520.2, 0.00976172/step, 28.0107 hours remaining, 3872.378906 MB of memory 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 1917.5952 10451.4415 6848.6976 93.1855 -81325.8056 654.7660 0.0000 0.0000 24312.8428 -37047.2769 308.9708 -61360.1198 -36879.5562 309.7958 489.2291 508.7393 350336.3552 -3.9656 -4.1686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39670000 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: 39670500 -372.412 -196.64 57.3615 -196.64 -327.294 56.5263 57.3615 56.5263 46.1008 GPRESSURE: 39670500 -270.599 -188.054 -153.612 -367.019 -340.339 46.2093 321.087 -7.19509 62.0163 PRESSAVG: 39670500 24.4798 38.2614 54.7725 38.2614 18.679 -9.16023 54.7725 -9.16023 -3.23424 GPRESSAVG: 39670500 23.8173 38.5546 54.9041 38.1226 20.5144 -9.28999 55.6771 -9.20807 -3.52146 TIMING: 39670500 CPU: 9525.2, 0.00999541/step Wall: 9525.2, 0.00999541/step, 28.6799 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39670500 1929.2672 10510.3092 6837.1348 85.3086 -81530.4389 672.0159 0.0000 0.0000 24377.7698 -37118.6334 309.7959 -61496.4032 -36941.8241 310.8857 -217.8686 -182.9739 349361.8502 13.3082 13.6034 PRESSURE: 39671000 485.128 340.382 172.713 340.382 279.744 263.879 172.713 263.879 115.788 GPRESSURE: 39671000 580.229 286.312 276.518 187.208 200.637 351.606 280.521 165.709 68.9048 PRESSAVG: 39671000 76.7534 10.414 14.5419 10.414 -88.7824 31.0152 14.5419 31.0152 1.92879 GPRESSAVG: 39671000 74.5806 10.4242 14.6866 11.3334 -89.8699 30.2025 15.7188 31.7474 3.39168 TIMING: 39671000 CPU: 9530.09, 0.00978319/step Wall: 9530.09, 0.00978319/step, 28.0696 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39671000 1858.6060 10376.9804 6778.2493 102.8722 -81650.1153 893.4123 0.0000 0.0000 24428.4192 -37211.5759 310.4395 -61639.9951 -37032.7166 309.8475 293.5532 283.2570 350360.1259 -3.3667 -3.9659 LDB: ============= START OF LOAD BALANCING ============== 9535.21 LDB: ============== END OF LOAD BALANCING =============== 9535.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9535.22 LDB: ============= START OF LOAD BALANCING ============== 9535.6 LDB: Largest compute 2463 load 0.040139 is 12.2% of average load 0.329763 LDB: Average compute 0.012484 is 3.8% of average load 0.329763 LDB: TIME 9535.61 LOAD: AVG 0.329763 MAX 0.365328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9535.61 LOAD: AVG 0.329763 MAX 0.365328 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9535.61 LOAD: AVG 0.329763 MAX 0.348889 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9535.61 LDB: =============== DONE WITH MIGRATION ================ 9535.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 39671500 234.588 -89.7684 -5.48396 -89.7684 22.4409 72.8028 -5.48396 72.8028 628.981 GPRESSURE: 39671500 323.684 -68.339 48.7021 -270.404 -0.278332 52.3641 -238.297 -23.161 587.617 PRESSAVG: 39671500 77.8354 25.9418 59.5153 25.9418 -35.3809 -18.0163 59.5153 -18.0163 8.92447 GPRESSAVG: 39671500 77.931 26.5551 57.5466 28.5155 -35.8098 -18.395 58.3929 -17.9417 6.89627 TIMING: 39671500 CPU: 9534.99, 0.00980227/step Wall: 9534.99, 0.00980227/step, 28.123 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39671500 1888.2221 10401.3195 6822.2187 87.8676 -81629.2853 740.0431 0.0000 0.0000 24307.7232 -37381.8912 308.9057 -61689.6144 -37207.9944 308.9427 295.3367 303.6744 349870.4792 17.1263 16.3392 PRESSURE: 39672000 103.34 50.9315 1.92478 50.9315 -177.481 -149.914 1.92478 -149.914 -172.725 GPRESSURE: 39672000 174.068 -70.8468 -58.3966 0.671803 -176.562 -68.5674 -66.3253 -39.1018 -153.431 PRESSAVG: 39672000 52.6389 -20.6076 -9.18127 -20.6076 -46.5361 -44.9057 -9.18127 -44.9057 -12.9755 GPRESSAVG: 39672000 54.8364 -21.3824 -9.91363 -17.9004 -47.5266 -44.7955 -7.88806 -46.0421 -14.5283 TIMING: 39672000 CPU: 9539.9, 0.00980861/step Wall: 9539.9, 0.00980861/step, 28.1398 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39672000 1919.9155 10481.4262 6869.9446 91.6074 -81554.0159 617.6025 0.0000 0.0000 24267.7837 -37305.7360 308.3982 -61573.5197 -37126.4487 309.0591 -82.2888 -51.9749 350068.8644 -2.2909 -2.4062 PRESSURE: 39672500 -330.522 -72.8107 -152.304 -72.8107 174.172 114.838 -152.304 114.838 -218.343 GPRESSURE: 39672500 -40.3262 -96.7695 -252.336 58.1998 14.5898 106.7 -170.671 -21.5661 -194.329 PRESSAVG: 39672500 58.372 10.5153 -15.4649 10.5153 -23.2997 16.9651 -15.4649 16.9651 -1.66971 GPRESSAVG: 39672500 57.726 8.75408 -13.4377 9.06961 -22.9973 16.8249 -16.4145 15.3409 -0.0344253 TIMING: 39672500 CPU: 9544.82, 0.00984829/step Wall: 9544.82, 0.00984829/step, 28.2523 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39672500 1867.6342 10435.7092 6891.2691 87.0442 -81692.2802 854.1109 0.0000 0.0000 24583.9140 -36972.5985 312.4156 -61556.5125 -36796.3221 310.3267 -124.8980 -73.3551 350478.3962 11.1342 11.5648 LDB: ============= START OF LOAD BALANCING ============== 9550.92 LDB: ============== END OF LOAD BALANCING =============== 9550.92 LDB: =============== DONE WITH MIGRATION ================ 9550.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9551.31 LDB: Largest compute 2527 load 0.041201 is 12.5% of average load 0.330710 LDB: Average compute 0.012445 is 3.8% of average load 0.330710 LDB: TIME 9551.32 LOAD: AVG 0.33071 MAX 0.355414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9551.32 LOAD: AVG 0.33071 MAX 0.355414 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9551.32 LOAD: AVG 0.33071 MAX 0.350018 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9551.32 LDB: =============== DONE WITH MIGRATION ================ 9551.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 39673000 123.049 -248.814 2.03068 -248.814 214.544 116.856 2.03068 116.856 545.009 GPRESSURE: 39673000 194.422 -279.684 -103.895 -373.974 317.039 256.343 -124.139 103.243 481.227 PRESSAVG: 39673000 55.2539 43.6471 40.6026 43.6471 -56.0225 -19.3352 40.6026 -19.3352 -2.6023 GPRESSAVG: 39673000 55.2633 45.4341 41.6741 43.4342 -54.5665 -20.5233 40.9217 -18.718 -3.05015 TIMING: 39673000 CPU: 9549.72, 0.00979593/step Wall: 9549.72, 0.00979593/step, 28.1007 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39673000 1893.2466 10455.4271 6802.4197 86.0209 -81552.9450 922.1775 0.0000 0.0000 24491.0435 -36902.6096 311.2354 -61393.6532 -36728.8639 311.5967 294.2004 330.8959 350157.6485 -1.1236 -0.7844 PRESSURE: 39673500 42.12 84.0697 243.191 84.0697 -513.024 -92.1306 243.191 -92.1306 271.622 GPRESSURE: 39673500 59.8364 59.1767 230.358 176.303 -389.295 -24.6813 347.47 -311.195 219.962 PRESSAVG: 39673500 -23.1838 0.486626 -20.1294 0.486626 -4.58378 -57.7263 -20.1294 -57.7263 -32.2594 GPRESSAVG: 39673500 -20.7347 1.14163 -21.7284 -1.15671 -5.00413 -58.4677 -18.2223 -57.9271 -33.1489 TIMING: 39673500 CPU: 9554.64, 0.0098294/step Wall: 9554.64, 0.0098294/step, 28.1954 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39673500 1851.2523 10629.7724 6912.0988 99.0492 -81412.5363 584.6414 0.0000 0.0000 24581.8355 -36753.8867 312.3892 -61335.7222 -36572.0796 311.8470 -66.4271 -36.4991 350473.1711 -20.0090 -19.6292 PRESSURE: 39674000 429.021 -85.4124 241.309 -85.4124 242.423 -201.246 241.309 -201.246 67.1479 GPRESSURE: 39674000 535.325 -39.373 89.846 -142.518 300.242 -66.3222 185.697 -368.242 42.2459 PRESSAVG: 39674000 43.6819 23.2352 27.2927 23.2352 22.6796 12.8132 27.2927 12.8132 18.2309 GPRESSAVG: 39674000 42.9254 20.6949 27.7681 25.3584 23.1673 13.7212 27.0177 11.1753 19.803 TIMING: 39674000 CPU: 9559.54, 0.00980472/step Wall: 9559.54, 0.00980472/step, 28.1232 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39674000 1879.0224 10540.8479 6843.2804 102.7819 -81343.1607 636.8723 0.0000 0.0000 24467.4595 -36872.8963 310.9357 -61340.3558 -36702.2537 312.4260 246.1975 292.6044 349344.7414 28.1975 28.6319 PRESSURE: 39674500 -516.351 193.493 -82.4203 193.493 -836.822 -129.823 -82.4203 -129.823 -548.463 GPRESSURE: 39674500 -446.081 112.758 -54.2864 148.384 -863.227 -178.45 -154.199 -179.453 -515.488 PRESSAVG: 39674500 7.97317 20.5455 25.3098 20.5455 -18.7373 -46.9134 25.3098 -46.9134 4.78012 GPRESSAVG: 39674500 7.09502 21.4026 25.0664 19.7293 -18.9436 -49.1358 25.6965 -45.3254 5.12805 TIMING: 39674500 CPU: 9564.45, 0.00981978/step Wall: 9564.45, 0.00981978/step, 28.165 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39674500 1909.9980 10437.7103 6879.3831 87.3593 -81154.4784 443.9876 0.0000 0.0000 24420.0533 -36975.9867 310.3332 -61396.0400 -36805.6402 311.0330 -633.8784 -608.2656 352727.7009 -1.9947 -2.2402 LDB: ============= START OF LOAD BALANCING ============== 9566.64 LDB: ============== END OF LOAD BALANCING =============== 9566.64 LDB: =============== DONE WITH MIGRATION ================ 9566.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9567.03 LDB: Largest compute 107 load 0.042208 is 12.8% of average load 0.328866 LDB: Average compute 0.012400 is 3.8% of average load 0.328866 LDB: TIME 9567.04 LOAD: AVG 0.328866 MAX 0.361272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9567.04 LOAD: AVG 0.328866 MAX 0.361272 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9567.04 LOAD: AVG 0.328866 MAX 0.348111 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9567.04 LDB: =============== DONE WITH MIGRATION ================ 9567.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 39675000 18.2049 -419.977 -287.495 -419.977 -190.733 531.554 -287.495 531.554 -340.634 GPRESSURE: 39675000 -24.564 -302.657 -264.149 -370.832 -110.462 659.427 -207.912 486.372 -321.71 PRESSAVG: 39675000 16.7792 -49.1917 -56.4205 -49.1917 5.7837 18.1364 -56.4205 18.1364 -5.63958 GPRESSAVG: 39675000 17.6703 -50.2861 -55.5427 -49.8348 4.80995 17.207 -57.3529 17.4941 -5.91582 TIMING: 39675000 CPU: 9569.38, 0.00986166/step Wall: 9569.38, 0.00986166/step, 28.2838 hours remaining, 3872.378906 MB of memory 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 1877.4047 10378.3581 6862.1420 89.3727 -81052.1666 506.3130 0.0000 0.0000 24471.5078 -36867.0684 310.9871 -61338.5762 -36692.1321 310.2662 -171.0538 -152.2455 351634.8846 5.6411 5.5215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39675000 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: 39675500 0.681941 135.697 -189.392 135.697 56.629 -171.727 -189.392 -171.727 -148.015 GPRESSURE: 39675500 26.9123 77.4719 -165.263 -47.172 56.2809 -18.7787 -121.482 -216.249 -96.6487 PRESSAVG: 39675500 39.7983 -21.7063 -56.079 -21.7063 -47.6763 50.6911 -56.079 50.6911 -8.35644 GPRESSAVG: 39675500 41.0291 -21.6568 -57.8976 -22.8711 -47.4297 49.8808 -55.4346 51.4445 -6.96408 TIMING: 39675500 CPU: 9574.28, 0.00980956/step Wall: 9574.28, 0.00980956/step, 28.133 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39675500 1900.1868 10561.5789 6849.2653 96.5469 -81407.6856 784.7996 0.0000 0.0000 24351.0171 -36864.2909 309.4559 -61215.3080 -36684.6341 311.6003 -30.2346 -4.4852 351435.7490 -5.4115 -4.4549 PRESSURE: 39676000 -85.1497 25.0564 51.6783 25.0564 426.269 59.6057 51.6783 59.6057 663.768 GPRESSURE: 39676000 128.822 187.79 -146.526 221.035 440.539 -46.6664 224.685 -82.4878 575.87 PRESSAVG: 39676000 -23.498 -38.5703 2.44552 -38.5703 51.2598 -13.1899 2.44552 -13.1899 12.745 GPRESSAVG: 39676000 -22.2522 -36.8015 2.15917 -37.1573 50.0903 -11.3917 2.6298 -13.7566 12.377 TIMING: 39676000 CPU: 9579.17, 0.00977416/step Wall: 9579.17, 0.00977416/step, 28.0301 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39676000 1890.7566 10359.8125 6848.7884 89.7418 -81181.3298 538.1233 0.0000 0.0000 24311.1281 -37142.9792 308.9490 -61454.1073 -36955.8261 311.0021 334.9623 381.7436 351526.8880 13.5023 13.4050 LDB: ============= START OF LOAD BALANCING ============== 9582.32 LDB: ============== END OF LOAD BALANCING =============== 9582.33 LDB: =============== DONE WITH MIGRATION ================ 9582.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9582.72 LDB: Largest compute 2463 load 0.046224 is 14.0% of average load 0.329173 LDB: Average compute 0.012446 is 3.8% of average load 0.329173 LDB: TIME 9582.72 LOAD: AVG 0.329173 MAX 0.354805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9582.72 LOAD: AVG 0.329173 MAX 0.354805 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9582.72 LOAD: AVG 0.329173 MAX 0.348337 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9582.73 LDB: =============== DONE WITH MIGRATION ================ 9582.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 39676500 -562.728 280.969 369.911 280.969 -560.275 5.58899 369.911 5.58899 -305.801 GPRESSURE: 39676500 -398.444 246.023 286.314 281.242 -709.583 41.3921 355.532 2.66333 -247.418 PRESSAVG: 39676500 -22.532 -36.3252 22.869 -36.3252 16.8921 9.71466 22.869 9.71466 1.92863 GPRESSAVG: 39676500 -23.7767 -38.2551 22.642 -36.2429 16.2355 8.33239 23.1163 10.0989 1.28055 TIMING: 39676500 CPU: 9584.05, 0.00976325/step Wall: 9584.05, 0.00976325/step, 27.9975 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39676500 1916.5345 10345.7412 6847.5615 90.0963 -81222.2521 361.8273 0.0000 0.0000 24513.7357 -37146.7555 311.5237 -61660.4913 -36969.7479 310.0442 -476.2680 -451.8148 350738.5121 -1.2371 -2.0869 PRESSURE: 39677000 342.512 -304.392 -51.7753 -304.392 351.216 -5.36535 -51.7753 -5.36535 173.181 GPRESSURE: 39677000 379.613 -295.822 -56.5313 -172.857 475.43 16.3482 62.948 -101.292 113.845 PRESSAVG: 39677000 12.1166 -17.8697 36.4656 -17.8697 -9.77255 13.421 36.4656 13.421 -17.789 GPRESSAVG: 39677000 11.1039 -16.9239 39.2744 -17.4978 -8.55389 16.2331 36.7315 10.5371 -17.8924 TIMING: 39677000 CPU: 9588.93, 0.00974672/step Wall: 9588.93, 0.00974672/step, 27.9487 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39677000 1875.6229 10367.2352 6871.2488 96.0760 -81376.5363 567.0119 0.0000 0.0000 24542.1231 -37057.2185 311.8845 -61599.3416 -36860.7413 310.0021 288.9699 322.9626 350481.0845 -5.1483 -5.1141 PRESSURE: 39677500 260.597 -224.723 582.495 -224.723 -426.223 -541.677 582.495 -541.677 -13.3084 GPRESSURE: 39677500 130.707 -159.778 708.296 -339.085 -183.039 -620.218 476.938 -593.433 -71.88 PRESSAVG: 39677500 26.5107 -51.6257 -10.3938 -51.6257 -10.3399 -38.2222 -10.3938 -38.2222 6.68159 GPRESSAVG: 39677500 26.2169 -50.8382 -11.8333 -50.5948 -9.83821 -38.6151 -11.707 -36.7854 6.11658 TIMING: 39677500 CPU: 9593.78, 0.00971638/step Wall: 9593.78, 0.00971638/step, 27.8604 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39677500 1950.4700 10339.6252 6869.3639 87.9333 -81198.0545 536.1247 0.0000 0.0000 24704.5938 -36709.9436 313.9492 -61414.5374 -36525.6160 310.1765 -59.6451 -41.4040 351565.6632 7.6175 7.4984 LDB: ============= START OF LOAD BALANCING ============== 9597.93 LDB: ============== END OF LOAD BALANCING =============== 9597.93 LDB: =============== DONE WITH MIGRATION ================ 9597.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9598.32 LDB: Largest compute 2463 load 0.044414 is 13.5% of average load 0.330181 LDB: Average compute 0.012501 is 3.8% of average load 0.330181 LDB: TIME 9598.32 LOAD: AVG 0.330181 MAX 0.363545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9598.32 LOAD: AVG 0.330181 MAX 0.363545 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9598.33 LOAD: AVG 0.330181 MAX 0.349189 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9598.33 LDB: =============== DONE WITH MIGRATION ================ 9598.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 39678000 456.179 -274.993 257.956 -274.993 -357.022 326.611 257.956 326.611 -319.531 GPRESSURE: 39678000 314.687 -212.955 154.293 -337.567 -263.696 195.124 309.669 423.406 -189.092 PRESSAVG: 39678000 -24.0489 -56.8082 52.7233 -56.8082 5.13556 -37.3662 52.7233 -37.3662 4.30434 GPRESSAVG: 39678000 -24.457 -54.0665 51.8154 -56.2592 5.32068 -35.8815 53.5308 -37.0802 3.40203 TIMING: 39678000 CPU: 9598.67, 0.00977711/step Wall: 9598.67, 0.00977711/step, 28.0331 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39678000 1932.5319 10479.1761 6869.0574 89.4641 -81390.6653 613.6592 0.0000 0.0000 24542.7178 -36864.0588 311.8921 -61406.7767 -36691.1514 312.1294 -73.4581 -46.0336 349636.4454 -4.8697 -5.2448 PRESSURE: 39678500 313.25 -12.3972 3.20503 -12.3972 16.2573 -122.47 3.20503 -122.47 78.723 GPRESSURE: 39678500 411.51 3.53773 -7.53606 82.7967 -38.3924 -81.8101 -31.1162 26.5802 92.4852 PRESSAVG: 39678500 -87.547 -40.0155 43.8344 -40.0155 36.3054 -5.99306 43.8344 -5.99306 -9.98173 GPRESSAVG: 39678500 -88.1927 -39.9992 44.3509 -39.3079 36.3811 -7.06806 43.1044 -5.11521 -11.817 TIMING: 39678500 CPU: 9603.54, 0.00974155/step Wall: 9603.54, 0.00974155/step, 27.9298 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39678500 1873.9445 10371.4208 6929.6199 94.2449 -81232.5010 497.1256 0.0000 0.0000 24337.3928 -37128.7524 309.2828 -61466.1452 -36948.8727 310.7706 136.0766 155.2010 351489.5425 -20.4078 -21.2095 PRESSURE: 39679000 -177.013 89.8605 326.751 89.8605 13.1748 -217.432 326.751 -217.432 -594.176 GPRESSURE: 39679000 -14.5143 88.1937 110.2 18.3714 -133.66 -253.515 366.943 -226.015 -529 PRESSAVG: 39679000 -86.287 -38.6283 17.2489 -38.6283 66.1078 17.9628 17.2489 17.9628 29.5891 GPRESSAVG: 39679000 -86.3895 -39.7334 17.1053 -40.2602 65.9217 17.3613 18.0853 19.1146 30.0904 TIMING: 39679000 CPU: 9608.39, 0.00969091/step Wall: 9608.39, 0.00969091/step, 27.7833 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39679000 1936.4840 10393.0929 6818.2064 107.4362 -81220.0340 481.1076 0.0000 0.0000 24532.4766 -36951.2302 311.7619 -61483.7069 -36773.1753 310.0478 -252.6714 -225.7247 351478.1229 3.1366 3.2075 LDB: ============= START OF LOAD BALANCING ============== 9613.5 LDB: ============== END OF LOAD BALANCING =============== 9613.5 LDB: =============== DONE WITH MIGRATION ================ 9613.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9613.89 LDB: Largest compute 2569 load 0.041676 is 12.6% of average load 0.330586 LDB: Average compute 0.012466 is 3.8% of average load 0.330586 LDB: TIME 9613.89 LOAD: AVG 0.330586 MAX 0.360489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9613.9 LOAD: AVG 0.330586 MAX 0.360489 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9613.9 LOAD: AVG 0.330586 MAX 0.34999 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9613.9 LDB: =============== DONE WITH MIGRATION ================ 9613.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39679500 -235.243 -151.211 260.509 -151.211 -533.528 -238.874 260.509 -238.874 -360.967 GPRESSURE: 39679500 -119.925 -227.098 261.536 66.8054 -496.98 -127.294 240.796 -206.805 -337.318 PRESSAVG: 39679500 13.1263 -36.8466 20.6 -36.8466 -5.82521 -13.5479 20.6 -13.5479 6.10347 GPRESSAVG: 39679500 14.651 -37.6721 21.3665 -35.4677 -4.96051 -13.0279 19.1911 -14.5315 5.18426 TIMING: 39679500 CPU: 9613.27, 0.00976958/step Wall: 9613.27, 0.00976958/step, 28.0075 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39679500 1955.3495 10528.4899 6903.4907 81.9431 -81378.3058 582.0341 0.0000 0.0000 24394.1240 -36932.8745 310.0037 -61326.9985 -36748.2754 311.0507 -376.5792 -318.0743 351265.8575 4.4682 4.9582 PRESSURE: 39680000 19.2614 -232.543 -161.372 -232.543 -262.238 -313.813 -161.372 -313.813 -85.0113 GPRESSURE: 39680000 -114.373 -254.238 -89.6128 -161.898 -121.928 -311.043 -46.717 -240.6 21.8755 PRESSAVG: 39680000 -74.2716 -45.0714 91.0239 -45.0714 91.9956 33.4541 91.0239 33.4541 23.4771 GPRESSAVG: 39680000 -75.4664 -42.4932 90.1125 -46.8714 93.2839 31.5907 91.5105 33.532 24.5583 TIMING: 39680000 CPU: 9618.09, 0.00962432/step Wall: 9618.09, 0.00962432/step, 27.5897 hours remaining, 3872.378906 MB of memory 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 1885.1971 10419.1586 6889.8524 99.3836 -81253.8716 570.8802 0.0000 0.0000 24317.2597 -37072.1400 309.0269 -61389.3997 -36899.9057 310.7349 -109.3292 -71.4752 350965.1524 13.7337 14.1252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39680000 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: 39680500 -411.907 -295.23 -178.725 -295.23 -351.639 74.9299 -178.725 74.9299 -314.13 GPRESSURE: 39680500 -420.597 -314.965 -225.045 -131.604 -416.541 75.1854 -145.751 101.155 -188.346 PRESSAVG: 39680500 -74.0648 -40.3276 -63.2306 -40.3276 68.571 7.50612 -63.2306 7.50612 -20.9981 GPRESSAVG: 39680500 -73.2982 -41.3411 -63.6246 -38.7324 67.6352 7.039 -62.67 7.60337 -21.5811 TIMING: 39680500 CPU: 9622.93, 0.00968364/step Wall: 9622.93, 0.00968364/step, 27.7584 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39680500 1939.7342 10467.7375 6850.8809 82.2644 -81477.9399 597.9769 0.0000 0.0000 24439.7640 -37099.5821 310.5837 -61539.3461 -36925.8176 310.6210 -359.2252 -341.8279 350570.4666 -8.8306 -9.0814 LDB: ============= START OF LOAD BALANCING ============== 9628.99 LDB: ============== END OF LOAD BALANCING =============== 9628.99 LDB: =============== DONE WITH MIGRATION ================ 9628.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9629.38 LDB: Largest compute 77 load 0.042462 is 12.8% of average load 0.331310 LDB: Average compute 0.012459 is 3.8% of average load 0.331310 LDB: TIME 9629.38 LOAD: AVG 0.33131 MAX 0.354196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9629.39 LOAD: AVG 0.33131 MAX 0.354196 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9629.39 LOAD: AVG 0.33131 MAX 0.350857 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9629.39 LDB: =============== DONE WITH MIGRATION ================ 9629.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 39681000 426.139 309.159 39.8123 309.159 110.608 -187.505 39.8123 -187.505 304.328 GPRESSURE: 39681000 289.814 324.676 179.084 277.515 278.762 -151.091 -24.5187 -565.139 387.004 PRESSAVG: 39681000 -38.6111 -49.6552 -28.3988 -49.6552 43.4769 -26.4936 -28.3988 -26.4936 -32.3873 GPRESSAVG: 39681000 -38.7674 -50.3409 -29.1919 -50.3047 43.8692 -25.7304 -29.9489 -28.4779 -31.7338 TIMING: 39681000 CPU: 9627.79, 0.00972174/step Wall: 9627.79, 0.00972174/step, 27.8663 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39681000 1887.7034 10413.5941 6912.3207 102.6617 -81263.3174 724.5722 0.0000 0.0000 24588.4744 -36633.9908 312.4735 -61222.4652 -36459.0039 310.8428 280.3584 318.5269 350794.7459 -9.1738 -8.8773 PRESSURE: 39681500 -95.9934 300.522 13.3068 300.522 -152.361 -89.9318 13.3068 -89.9318 -146.996 GPRESSURE: 39681500 -55.8356 405.799 -32.0464 84.2549 -147.183 34.6262 -92.0933 8.44815 -223.821 PRESSAVG: 39681500 38.4495 22.8325 29.1619 22.8325 -8.58861 -2.21416 29.1619 -2.21416 35.238 GPRESSAVG: 39681500 37.5615 23.3692 28.0899 23.251 -7.58411 -4.5901 29.4096 -0.0552192 35.6255 TIMING: 39681500 CPU: 9632.63, 0.00968199/step Wall: 9632.63, 0.00968199/step, 27.751 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39681500 1911.5924 10616.3428 6890.1751 80.9544 -81308.2333 543.0713 0.0000 0.0000 24412.3178 -36853.7794 310.2349 -61266.0972 -36681.6099 312.5054 -131.7836 -142.2799 351430.6086 21.6996 21.8676 PRESSURE: 39682000 275.682 -125.72 -211.368 -125.72 574.648 257.375 -211.368 257.375 151.073 GPRESSURE: 39682000 304.984 -81.6806 -256.002 15.05 551.446 146.97 -157.893 308.653 177.03 PRESSAVG: 39682000 -6.33839 -12.0481 -14.0955 -12.0481 -5.86686 -7.61556 -14.0955 -7.61556 -22.5765 GPRESSAVG: 39682000 -7.5392 -10.9155 -13.7538 -12.5326 -6.20239 -8.26811 -13.8753 -9.55672 -23.1297 TIMING: 39682000 CPU: 9637.46, 0.00965325/step Wall: 9637.46, 0.00965325/step, 27.6673 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39682000 1893.1529 10495.2582 6865.9266 94.6075 -81167.5918 506.0123 0.0000 0.0000 24346.9502 -36965.6841 309.4042 -61312.6343 -36795.5929 311.5576 333.8008 344.4868 350119.4833 -11.5939 -12.2904 PRESSURE: 39682500 -930.632 3.4123 200.716 3.4123 -586.761 -189.707 200.716 -189.707 121.001 GPRESSURE: 39682500 -870.717 5.43979 203.887 -27.0959 -531.266 -221.832 16.1377 -100.796 49.0261 PRESSAVG: 39682500 -45.2138 -24.8744 -20.8067 -24.8744 29.4044 5.07953 -20.8067 5.07953 2.1101 GPRESSAVG: 39682500 -43.2144 -24.2857 -20.5803 -25.6685 28.1352 6.29355 -22.8135 4.63986 1.41563 TIMING: 39682500 CPU: 9642.3, 0.00969224/step Wall: 9642.3, 0.00969224/step, 27.7777 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39682500 1921.3574 10477.0709 6863.4209 99.7461 -81058.9321 312.3221 0.0000 0.0000 24472.2112 -36912.8037 310.9960 -61385.0148 -36728.7163 310.6305 -465.4643 -450.9859 350666.4491 -4.5664 -4.5545 LDB: ============= START OF LOAD BALANCING ============== 9644.49 LDB: ============== END OF LOAD BALANCING =============== 9644.49 LDB: =============== DONE WITH MIGRATION ================ 9644.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9644.88 LDB: Largest compute 77 load 0.044765 is 13.5% of average load 0.331319 LDB: Average compute 0.012493 is 3.8% of average load 0.331319 LDB: TIME 9644.89 LOAD: AVG 0.331319 MAX 0.36031 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9644.89 LOAD: AVG 0.331319 MAX 0.36031 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9644.89 LOAD: AVG 0.331319 MAX 0.350509 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9644.89 LDB: =============== DONE WITH MIGRATION ================ 9644.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 39683000 -125.152 -414.442 144.023 -414.442 84.9192 -387.014 144.023 -387.014 126.155 GPRESSURE: 39683000 -91.1661 -381.381 14.5893 -510.404 -33.5477 -223.028 256.645 -430.744 268.793 PRESSAVG: 39683000 -3.07565 -45.5529 -68.4388 -45.5529 97.4474 -48.7719 -68.4388 -48.7719 34.1767 GPRESSAVG: 39683000 -2.86068 -46.4416 -69.1819 -45.5134 99.6011 -51.2326 -66.15 -49.3735 34.6973 TIMING: 39683000 CPU: 9647.15, 0.00970302/step Wall: 9647.15, 0.00970303/step, 27.8073 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39683000 1956.1975 10487.1755 6844.7554 97.7503 -81315.0342 518.4516 0.0000 0.0000 24431.0045 -36979.6994 310.4724 -61410.7040 -36803.4077 310.7471 28.6408 48.0263 349791.8057 42.8495 43.8126 PRESSURE: 39683500 538.062 -499.903 9.05653 -499.903 65.0798 -99.6099 9.05653 -99.6099 -135.923 GPRESSURE: 39683500 550.802 -529.358 50.6431 -311.546 -22.8657 -220.199 23.3633 -58.7099 -44.681 PRESSAVG: 39683500 14.6411 2.60821 1.16017 2.60821 -24.8696 -55.6023 1.16017 -55.6023 -13.9575 GPRESSAVG: 39683500 13.6016 1.15966 0.360534 1.78202 -26.9749 -54.5039 1.07089 -57.4535 -13.9536 TIMING: 39683500 CPU: 9652.01, 0.00971425/step Wall: 9652.01, 0.00971425/step, 27.8381 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39683500 1873.5609 10483.2460 6845.8992 86.6233 -81409.8505 570.3452 0.0000 0.0000 24633.0200 -36917.1560 313.0396 -61550.1759 -36735.0187 311.5069 155.7396 161.0851 349228.5015 -8.0620 -9.1090 PRESSURE: 39684000 -509.002 149.11 -443.164 149.11 81.612 -414.562 -443.164 -414.562 79.5632 GPRESSURE: 39684000 -526.968 6.33259 -395.02 354.084 136.719 -327.048 -471.53 -119.186 176.313 PRESSAVG: 39684000 -22.5827 13.4429 -16.4928 13.4429 36.9963 -31.7727 -16.4928 -31.7727 -13.6843 GPRESSAVG: 39684000 -22.0103 14.752 -17.8814 11.8809 35.6326 -32.2431 -16.4779 -31.2838 -13.894 TIMING: 39684000 CPU: 9656.82, 0.00962611/step Wall: 9656.82, 0.00962611/step, 27.5842 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39684000 1910.3581 10460.7140 6833.3052 96.7250 -81202.7862 520.5651 0.0000 0.0000 24611.7391 -36769.3798 312.7692 -61381.1189 -36599.2083 311.1255 -115.9423 -71.3120 349966.1843 0.2431 -0.0906 LDB: ============= START OF LOAD BALANCING ============== 9659.97 LDB: ============== END OF LOAD BALANCING =============== 9659.97 LDB: =============== DONE WITH MIGRATION ================ 9659.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9660.36 LDB: Largest compute 109 load 0.043495 is 13.2% of average load 0.328917 LDB: Average compute 0.012482 is 3.8% of average load 0.328917 LDB: TIME 9660.36 LOAD: AVG 0.328917 MAX 0.354427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9660.36 LOAD: AVG 0.328917 MAX 0.354427 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9660.36 LOAD: AVG 0.328917 MAX 0.348178 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9660.37 LDB: =============== DONE WITH MIGRATION ================ 9660.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 39684500 46.088 -31.032 -225.519 -31.032 -189.668 147.893 -225.519 147.893 380.902 GPRESSURE: 39684500 110.023 -21.0876 -212.522 -210.927 -131.055 -14.4007 -111.374 185.33 270.018 PRESSAVG: 39684500 -2.11132 -1.34536 -33.0067 -1.34536 -10.2562 -15.4758 -33.0067 -15.4758 -40.9358 GPRESSAVG: 39684500 -1.54684 -3.05983 -31.976 -1.75963 -8.06855 -16.4946 -33.185 -16.3187 -41.0485 TIMING: 39684500 CPU: 9661.7, 0.00975222/step Wall: 9661.7, 0.00975222/step, 27.9442 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39684500 1920.7370 10432.7484 6881.0405 90.3092 -81399.2370 619.4514 0.0000 0.0000 24475.2191 -36979.7315 311.0343 -61454.9505 -36796.0707 311.0998 79.1073 82.9954 350610.9196 -17.7678 -16.8880 PRESSURE: 39685000 -429.887 -41.0902 8.30602 -41.0902 -71.9625 -252.855 8.30602 -252.855 -417.147 GPRESSURE: 39685000 -402.893 146.494 -57.4689 -102.986 -70.0232 -254.861 -104.995 -45.0964 -378.375 PRESSAVG: 39685000 -16.788 -61.4398 9.70937 -61.4398 41.374 -43.8211 9.70937 -43.8211 -7.47646 GPRESSAVG: 39685000 -15.4049 -60.4211 11.6661 -60.3497 40.7072 -43.7378 7.81113 -43.4855 -6.37457 TIMING: 39685000 CPU: 9666.58, 0.00975537/step Wall: 9666.58, 0.00975537/step, 27.9519 hours remaining, 3872.378906 MB of memory 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 1904.9230 10400.7835 6820.3537 96.7575 -81077.9005 355.2423 0.0000 0.0000 24741.2262 -36758.6142 314.4147 -61499.8404 -36573.5792 311.0066 -306.3319 -283.7637 349692.1393 5.7032 6.3093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39685000 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: 39685500 -281.131 -13.525 -225.849 -13.525 336.406 -266.69 -225.849 -266.69 -1.96663 GPRESSURE: 39685500 -302.642 96.7871 -214.917 -223.154 477.764 -378.122 -159.624 -187.308 -54.9017 PRESSAVG: 39685500 -11.4328 -22.0731 -12.7437 -22.0731 15.0203 -28.4436 -12.7437 -28.4436 -25.8374 GPRESSAVG: 39685500 -13.054 -21.6684 -14.1811 -22.3967 13.2601 -29.403 -12.5275 -30.384 -24.0951 TIMING: 39685500 CPU: 9671.47, 0.00978487/step Wall: 9671.47, 0.00978486/step, 28.035 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39685500 1909.0460 10366.8481 6889.2767 93.7688 -81123.1565 577.8156 0.0000 0.0000 24540.4464 -36745.9551 311.8632 -61286.4015 -36563.0957 311.8056 17.7696 40.0733 350621.9516 -7.4166 -7.9630 LDB: ============= START OF LOAD BALANCING ============== 9675.6 LDB: ============== END OF LOAD BALANCING =============== 9675.6 LDB: =============== DONE WITH MIGRATION ================ 9675.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9675.99 LDB: Largest compute 77 load 0.043231 is 13.1% of average load 0.330801 LDB: Average compute 0.012514 is 3.8% of average load 0.330801 LDB: TIME 9675.99 LOAD: AVG 0.330801 MAX 0.364334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9676 LOAD: AVG 0.330801 MAX 0.364334 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9676 LOAD: AVG 0.330801 MAX 0.349308 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9676 LDB: =============== DONE WITH MIGRATION ================ 9676 Info: useSync: 1 useProxySync: 0 PRESSURE: 39686000 -372.118 89.7526 -460.388 89.7526 357.456 251.416 -460.388 251.416 -136.391 GPRESSURE: 39686000 -225.584 242.945 -412.952 84.3839 260.562 132.119 -413.375 331.426 -80.1344 PRESSAVG: 39686000 -14.4664 40.5905 -9.45084 40.5905 40.2363 -68.8268 -9.45084 -68.8268 -10.4961 GPRESSAVG: 39686000 -11.6219 40.7657 -9.55069 43.0088 40.4849 -67.4708 -10.4557 -67.8433 -9.85118 TIMING: 39686000 CPU: 9676.35, 0.00976761/step Wall: 9676.35, 0.00976761/step, 27.9842 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39686000 1890.2660 10605.8705 6832.0822 90.4569 -81083.5476 320.4601 0.0000 0.0000 24426.7729 -36917.6391 310.4186 -61344.4120 -36732.0580 311.1530 -50.3513 -15.0521 349790.8400 5.0913 6.3373 PRESSURE: 39686500 226.209 -115.809 -97.2638 -115.809 143.014 31.9014 -97.2638 31.9014 -603.145 GPRESSURE: 39686500 159.671 -232.518 -202.925 -20.4574 181.982 -104.32 -78.3092 -33.202 -556.276 PRESSAVG: 39686500 -12.9408 -35.3776 -65.9976 -35.3776 27.8848 -52.4255 -65.9976 -52.4255 -20.7799 GPRESSAVG: 39686500 -13.9354 -34.8518 -67.2714 -34.2913 27.925 -51.7475 -64.6498 -53.7541 -20.481 TIMING: 39686500 CPU: 9681.24, 0.00977372/step Wall: 9681.24, 0.00977372/step, 28.0004 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39686500 1885.0881 10410.1297 6875.5312 101.1045 -81514.0507 555.8632 0.0000 0.0000 24604.6298 -37081.7042 312.6788 -61686.3340 -36900.8838 311.1194 -77.9738 -71.5408 348997.9123 -1.9453 -2.1638 PRESSURE: 39687000 -373.22 -13.9776 94.8697 -13.9776 443.644 38.408 94.8697 38.408 484.317 GPRESSURE: 39687000 -239.258 58.5941 27.2296 156.209 321.95 -127.721 21.9915 -23.3536 499.137 PRESSAVG: 39687000 -37.6793 37.9113 -134.309 37.9113 42.9182 -25.2341 -134.309 -25.2341 17.1708 GPRESSAVG: 39687000 -37.4802 40.1034 -134.27 37.7673 41.6145 -25.415 -134.507 -25.6924 17.9674 TIMING: 39687000 CPU: 9686.08, 0.0096877/step Wall: 9686.08, 0.0096877/step, 27.7526 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39687000 1909.6530 10392.9284 6868.2663 83.7305 -81273.2147 464.6651 0.0000 0.0000 24365.4913 -37188.4801 309.6398 -61553.9714 -37009.0692 309.6406 184.9138 193.9431 350700.9079 7.4699 7.3672 LDB: ============= START OF LOAD BALANCING ============== 9691.2 LDB: ============== END OF LOAD BALANCING =============== 9691.2 LDB: =============== DONE WITH MIGRATION ================ 9691.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9691.6 LDB: Largest compute 78 load 0.041404 is 12.6% of average load 0.329839 LDB: Average compute 0.012437 is 3.8% of average load 0.329839 LDB: TIME 9691.6 LOAD: AVG 0.329839 MAX 0.361493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9691.6 LOAD: AVG 0.329839 MAX 0.361493 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9691.6 LOAD: AVG 0.329839 MAX 0.349192 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9691.61 LDB: =============== DONE WITH MIGRATION ================ 9691.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 39687500 131.097 -84.9019 -157.123 -84.9019 524.229 84.171 -157.123 84.171 3.55873 GPRESSURE: 39687500 348.48 10.5908 -177.46 -72.6498 324.677 15.8709 -291.783 85.5478 44.33 PRESSAVG: 39687500 -15.2784 4.31076 -41.8652 4.31076 -22.1107 0.665407 -41.8652 0.665407 -33.3996 GPRESSAVG: 39687500 -15.4112 1.29995 -41.6777 3.01303 -23.8958 0.176563 -41.7367 2.22679 -32.9997 TIMING: 39687500 CPU: 9690.98, 0.0097954/step Wall: 9690.98, 0.0097954/step, 28.0597 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39687500 1882.1074 10322.9758 6879.9305 104.6419 -81575.8207 676.7426 0.0000 0.0000 24369.9717 -37339.4508 309.6968 -61709.4225 -37155.7247 308.9569 219.6283 239.1624 350228.2959 -23.5962 -24.1022 PRESSURE: 39688000 -155.231 166.373 -50.1656 166.373 280.573 -58.8008 -50.1656 -58.8008 -195.73 GPRESSURE: 39688000 -89.6635 147.462 -98.9599 151.621 328.063 -17.4914 27.0587 -77.4955 -291.58 PRESSAVG: 39688000 9.69893 51.7794 -10.3759 51.7794 2.21985 -17.067 -10.3759 -17.067 11.6529 GPRESSAVG: 39688000 9.96531 51.8084 -11.1384 49.7964 2.37502 -16.6157 -12.3186 -17.3346 11.2645 TIMING: 39688000 CPU: 9695.83, 0.00969892/step Wall: 9695.83, 0.00969892/step, 27.782 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39688000 1889.4425 10284.6145 6847.7950 93.0760 -81089.0863 410.4852 0.0000 0.0000 24309.4965 -37254.1767 308.9282 -61563.6731 -37082.1482 309.2783 -23.4628 -17.7268 350334.8177 7.8572 7.8683 PRESSURE: 39688500 -592.264 205.447 183.819 205.447 -290.326 -17.9781 183.819 -17.9781 -300.042 GPRESSURE: 39688500 -591.723 131.22 86.6376 71.7161 -190.264 -227.517 201.481 53.3052 -330.339 PRESSAVG: 39688500 65.837 56.6357 -28.3713 56.6357 -43.7873 -48.6552 -28.3713 -48.6552 40.8109 GPRESSAVG: 39688500 66.1575 54.4446 -28.9865 56.7555 -44.8829 -49.7073 -29.113 -48.8818 40.3413 TIMING: 39688500 CPU: 9700.71, 0.00976525/step Wall: 9700.71, 0.00976525/step, 27.9707 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39688500 1907.9890 10361.8348 6793.1398 99.3338 -81393.6709 568.4061 0.0000 0.0000 24155.6017 -37507.3658 306.9725 -61662.9675 -37330.9113 308.5142 -394.2106 -370.7755 349817.9021 20.9535 20.5387 LDB: ============= START OF LOAD BALANCING ============== 9706.77 LDB: ============== END OF LOAD BALANCING =============== 9706.77 LDB: =============== DONE WITH MIGRATION ================ 9706.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9707.15 LDB: Largest compute 2570 load 0.042847 is 13.0% of average load 0.328872 LDB: Average compute 0.012449 is 3.8% of average load 0.328872 LDB: TIME 9707.16 LOAD: AVG 0.328872 MAX 0.352301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9707.16 LOAD: AVG 0.328872 MAX 0.352301 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9707.16 LOAD: AVG 0.328872 MAX 0.348032 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9707.16 LDB: =============== DONE WITH MIGRATION ================ 9707.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 39689000 -180.875 137.527 19.7599 137.527 302.432 -19.1571 19.7599 -19.1571 -253.627 GPRESSURE: 39689000 -177.462 9.58682 8.70256 86.167 472.903 -83.0744 -101.335 124.833 -327.769 PRESSAVG: 39689000 2.73309 -6.6565 -16.531 -6.6565 6.22295 7.78112 -16.531 7.78112 -2.88684 GPRESSAVG: 39689000 3.41337 -7.3542 -16.895 -8.40373 6.2988 7.72257 -15.8317 9.56076 -1.72276 TIMING: 39689000 CPU: 9705.56, 0.00968645/step Wall: 9705.56, 0.00968645/step, 27.7436 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39689000 1930.1771 10551.1609 6797.3502 100.7732 -81494.6205 597.5014 0.0000 0.0000 24498.0119 -37019.6459 311.3239 -61517.6578 -36850.2726 309.4881 -44.0234 -10.7758 349906.6305 2.0231 2.6631 PRESSURE: 39689500 -336.097 -226.166 336.971 -226.166 208.615 53.0238 336.971 53.0238 618.299 GPRESSURE: 39689500 -246.886 -183.205 252.476 -249.856 323.466 110.223 201.073 65.2968 429.112 PRESSAVG: 39689500 -22.8756 7.7116 0.801402 7.7116 -43.7375 33.4474 0.801402 33.4474 4.3262 GPRESSAVG: 39689500 -22.0602 7.59143 1.82606 7.60135 -41.9664 33.6628 -0.414504 32.6811 4.44912 TIMING: 39689500 CPU: 9710.39, 0.00967266/step Wall: 9710.39, 0.00967266/step, 27.7028 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39689500 1935.7057 10546.4610 6870.1881 79.6704 -81506.3896 736.0966 0.0000 0.0000 24390.2306 -36948.0371 309.9542 -61338.2677 -36773.9965 310.3126 163.6054 168.5638 350676.7685 -20.7623 -19.8591 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 -91.1226 -94.6921 176.875 -94.6921 315.702 -317.151 176.875 -317.151 -257.67 GPRESSURE: 39690000 -54.1346 -51.1982 416.946 -121.485 286.29 -299.376 67.9257 -112.629 -247.508 PRESSAVG: 39690000 -6.04828 -22.9328 -29.583 -22.9328 33.766 4.04043 -29.583 4.04043 1.60658 GPRESSAVG: 39690000 -6.57835 -22.5719 -28.3877 -21.3193 33.4246 2.52562 -31.69 3.49177 2.81482 TIMING: 39690000 CPU: 9715.28, 0.00977337/step Wall: 9715.28, 0.00977338/step, 27.9899 hours remaining, 3872.378906 MB of memory 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 1936.0595 10457.8153 6856.3515 81.0337 -81289.2897 526.6210 0.0000 0.0000 24496.9262 -36934.4825 311.3101 -61431.4087 -36760.9835 311.8593 -11.0299 -5.1174 350429.1359 9.7748 9.8870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39690000 PRESSURE: 39690500 152.128 97.4133 -234.634 97.4133 467.259 -56.3581 -234.634 -56.3581 -233.545 GPRESSURE: 39690500 187.456 7.81169 -56.1268 29.4696 407.236 -94.8387 -104.184 -139.445 -239.538 PRESSAVG: 39690500 35.1383 3.48305 -13.2789 3.48305 10.4101 -50.9098 -13.2789 -50.9098 0.269549 GPRESSAVG: 39690500 36.8306 4.24582 -15.4523 3.1871 9.89558 -52.6862 -11.9632 -49.8925 -0.123065 TIMING: 39690500 CPU: 9720.12, 0.00968153/step Wall: 9720.12, 0.00968153/step, 27.7255 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39690500 1916.8853 10432.0515 6897.7681 95.4006 -81358.3905 713.3890 0.0000 0.0000 24298.6174 -37004.2786 308.7900 -61302.8960 -36825.5590 310.5750 128.6143 118.3847 350796.1947 15.2727 15.5344 LDB: ============= START OF LOAD BALANCING ============== 9722.31 LDB: ============== END OF LOAD BALANCING =============== 9722.31 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9722.32 LDB: ============= START OF LOAD BALANCING ============== 9722.7 LDB: Largest compute 78 load 0.042740 is 13.0% of average load 0.329891 LDB: Average compute 0.012466 is 3.8% of average load 0.329891 LDB: TIME 9722.71 LOAD: AVG 0.329891 MAX 0.351777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9722.71 LOAD: AVG 0.329891 MAX 0.351777 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9722.71 LOAD: AVG 0.329891 MAX 0.348226 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9722.71 LDB: =============== DONE WITH MIGRATION ================ 9722.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 39691000 -487.047 144.226 42.9405 144.226 82.7404 -33.0575 42.9405 -33.0575 -111.325 GPRESSURE: 39691000 -377.931 235.677 -5.21209 1.2937 74.1903 -108.358 67.3941 -157.934 -165.542 PRESSAVG: 39691000 -2.22011 -8.96457 4.17715 -8.96457 -49.9201 -13.8024 4.17715 -13.8024 -6.54129 GPRESSAVG: 39691000 -2.69771 -8.78261 4.34464 -10.8461 -48.4768 -16.1274 2.75057 -12.9285 -8.55123 TIMING: 39691000 CPU: 9725.03, 0.00982031/step Wall: 9725.03, 0.00982031/step, 28.1216 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39691000 1873.0695 10487.7111 6858.6199 97.0156 -81011.2660 316.4548 0.0000 0.0000 24482.8790 -36895.5160 311.1316 -61378.3950 -36711.8201 311.0439 -171.8773 -156.4273 350099.5682 -19.5605 -19.9086 PRESSURE: 39691500 -237.333 187.263 -164.571 187.263 526.496 -27.9052 -164.571 -27.9052 416.774 GPRESSURE: 39691500 -361.754 195.469 -251.597 122.447 708.082 14.0285 -202.794 -26.8357 376.681 PRESSAVG: 39691500 13.2673 5.52867 -11.6792 5.52867 19.4215 -0.764112 -11.6792 -0.764112 2.20405 GPRESSAVG: 39691500 12.2642 8.21376 -10.8664 4.80871 22.3141 -0.201071 -12.6614 -1.31081 3.05218 TIMING: 39691500 CPU: 9729.86, 0.00965709/step Wall: 9729.86, 0.00965709/step, 27.6528 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39691500 1882.6285 10396.3775 6857.2253 95.7514 -81343.5414 523.9013 0.0000 0.0000 24569.6652 -37017.9921 312.2345 -61587.6573 -36843.0160 310.6184 235.3124 241.0031 350243.5063 11.6309 12.5435 PRESSURE: 39692000 45.4725 29.5133 135.792 29.5133 448.456 -157.198 135.792 -157.198 315.824 GPRESSURE: 39692000 -84.6182 101.598 150.8 11.5789 586.973 -118.607 33.2547 -93.2453 316.451 PRESSAVG: 39692000 -25.674 4.20084 -33.0316 4.20084 18.6666 -88.4837 -33.0316 -88.4837 -10.6631 GPRESSAVG: 39692000 -27.1091 5.05304 -31.2523 2.9608 18.7193 -88.7251 -34.5074 -85.7934 -11.7931 TIMING: 39692000 CPU: 9734.72, 0.00971501/step Wall: 9734.72, 0.00971501/step, 27.8173 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39692000 1904.6833 10323.1143 6832.0287 87.1457 -81559.2282 693.2209 0.0000 0.0000 24624.7512 -37094.2842 312.9345 -61719.0353 -36917.9485 310.5112 269.9177 272.9353 348426.4002 -5.8902 -6.7276 LDB: ============= START OF LOAD BALANCING ============== 9737.89 LDB: ============== END OF LOAD BALANCING =============== 9737.89 LDB: =============== DONE WITH MIGRATION ================ 9737.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9738.28 LDB: Largest compute 2503 load 0.043062 is 13.0% of average load 0.330114 LDB: Average compute 0.012547 is 3.8% of average load 0.330114 LDB: TIME 9738.28 LOAD: AVG 0.330114 MAX 0.365844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9738.29 LOAD: AVG 0.330114 MAX 0.365844 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9738.29 LOAD: AVG 0.330114 MAX 0.348766 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9738.29 LDB: =============== DONE WITH MIGRATION ================ 9738.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 39692500 -123.741 -175.083 183.242 -175.083 469.255 -46.1423 183.242 -46.1423 -209.883 GPRESSURE: 39692500 -10.1672 -246.877 24.0954 -335.23 463.422 12.3503 -19.993 -0.247909 -210.076 PRESSAVG: 39692500 6.87421 94.4712 -17.6819 94.4712 46.3284 33.3165 -17.6819 33.3165 -28.9045 GPRESSAVG: 39692500 6.39187 93.2655 -19.5875 93.2453 43.7775 32.4636 -14.7334 33.3432 -26.5297 TIMING: 39692500 CPU: 9739.63, 0.00982283/step Wall: 9739.63, 0.00982283/step, 28.1247 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39692500 1928.4453 10472.7850 6847.9211 85.4191 -81243.9777 474.5541 0.0000 0.0000 24449.8264 -36985.0267 310.7116 -61434.8531 -36800.5131 311.2795 45.2104 81.0597 351204.6156 8.0994 7.8799 PRESSURE: 39693000 159.68 -171.554 225.412 -171.554 286.892 393.515 225.412 393.515 252.036 GPRESSURE: 39693000 136.889 -69.4098 395.263 -2.69992 377.344 372.372 203.943 285.958 247.771 PRESSAVG: 39693000 -44.1809 12.2959 -59.879 12.2959 0.227075 23.5552 -59.879 23.5552 15.5322 GPRESSAVG: 39693000 -43.0854 11.8653 -58.9127 11.8155 0.0294197 23.7592 -59.2403 20.1512 14.5534 TIMING: 39693000 CPU: 9744.52, 0.00977636/step Wall: 9744.52, 0.00977636/step, 27.9903 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39693000 1849.8479 10275.6611 6867.2474 102.0639 -81457.3239 709.2722 0.0000 0.0000 24563.7591 -37089.4722 312.1594 -61653.2314 -36907.2450 310.0571 232.8696 254.0011 349571.9973 -9.4739 -9.5009 PRESSURE: 39693500 192.798 56.4606 -271.141 56.4606 -210.735 -34.8643 -271.141 -34.8643 516.626 GPRESSURE: 39693500 277.321 -52.3265 -110.067 143.272 -176.744 -109.506 -221.575 -108.437 376.235 PRESSAVG: 39693500 -56.8003 40.4656 -25.7673 40.4656 25.9363 38.5726 -25.7673 38.5726 -14.0413 GPRESSAVG: 39693500 -55.3773 40.8812 -27.0705 40.1866 27.446 36.5592 -26.9909 39.7099 -15.1479 TIMING: 39693500 CPU: 9749.39, 0.00975138/step Wall: 9749.39, 0.00975137/step, 27.9174 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39693500 1928.4693 10466.6968 6905.5393 99.7082 -81408.5240 652.2788 0.0000 0.0000 24250.7109 -37105.1206 308.1812 -61355.8315 -36926.4864 309.8281 166.2298 158.9373 351218.6792 -14.9684 -14.3597 LDB: ============= START OF LOAD BALANCING ============== 9753.52 LDB: ============== END OF LOAD BALANCING =============== 9753.52 LDB: =============== DONE WITH MIGRATION ================ 9753.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9753.91 LDB: Largest compute 2527 load 0.042113 is 12.7% of average load 0.330923 LDB: Average compute 0.012465 is 3.8% of average load 0.330923 LDB: TIME 9753.91 LOAD: AVG 0.330923 MAX 0.357145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9753.92 LOAD: AVG 0.330923 MAX 0.357145 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9753.92 LOAD: AVG 0.330923 MAX 0.349789 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9753.92 LDB: =============== DONE WITH MIGRATION ================ 9753.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39694000 -783.293 141.326 151.359 141.326 -361.386 1.23555 151.359 1.23555 -35.4005 GPRESSURE: 39694000 -680.951 121.289 81.5025 111.69 -315.682 30.7418 -61.3581 -90.399 -105.021 PRESSAVG: 39694000 -64.4404 13.0418 24.6738 13.0418 51.1088 44.9167 24.6738 44.9167 -9.26598 GPRESSAVG: 39694000 -66.0558 11.5079 25.0917 14.6684 50.0716 45.1533 22.3897 46.4325 -7.57643 TIMING: 39694000 CPU: 9754.26, 0.00974474/step Wall: 9754.26, 0.00974474/step, 27.897 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39694000 1926.4170 10504.7599 6875.1675 85.1154 -81099.1166 528.2077 0.0000 0.0000 24656.6747 -36522.7745 313.3402 -61179.4492 -36345.2075 311.3753 -393.3598 -367.2182 352014.1064 -7.5325 -7.8536 PRESSURE: 39694500 -241.385 179.009 219.205 179.009 -145.443 35.8474 219.205 35.8474 -208.809 GPRESSURE: 39694500 -216.923 304.94 370.987 104.229 -163.793 145.404 121.301 -181.749 -146.439 PRESSAVG: 39694500 -74.4911 -10.661 -23.5382 -10.661 44.1739 -21.52 -23.5382 -21.52 23.6129 GPRESSAVG: 39694500 -74.2237 -11.3275 -22.0903 -12.0703 44.4827 -22.2696 -25.5816 -20.5276 22.1497 TIMING: 39694500 CPU: 9759.12, 0.00971067/step Wall: 9759.12, 0.00971067/step, 27.7981 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39694500 1921.2035 10498.7316 6788.0172 91.3421 -81330.8868 502.7799 0.0000 0.0000 24554.1941 -36974.6183 312.0379 -61528.8124 -36789.8832 312.2233 -198.5457 -175.7182 351365.2804 -2.2348 -2.5304 PRESSURE: 39695000 47.1245 -313.173 16.1787 -313.173 292.92 -27.8557 16.1787 -27.8557 -200.898 GPRESSURE: 39695000 56.1178 -373.653 26.9802 -174.14 428.608 70.0765 -51.311 -81.8264 -230.42 PRESSAVG: 39695000 -82.4994 9.65951 -4.44874 9.65951 28.3627 26.0161 -4.44874 26.0161 14.8551 GPRESSAVG: 39695000 -82.2452 9.34736 -5.83468 9.14211 28.1872 25.1066 -4.95614 26.5527 15.3799 TIMING: 39695000 CPU: 9764.01, 0.00978194/step Wall: 9764.01, 0.00978194/step, 28.0008 hours remaining, 3872.378906 MB of memory 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 1878.2375 10345.1782 6850.6989 93.0814 -81358.5582 654.0068 0.0000 0.0000 24333.6250 -37203.7304 309.2349 -61537.3553 -37017.8823 309.6385 46.3821 84.7688 350400.0391 -13.0939 -12.8927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39695000 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 LDB: ============= START OF LOAD BALANCING ============== 9769.1 LDB: ============== END OF LOAD BALANCING =============== 9769.1 LDB: =============== DONE WITH MIGRATION ================ 9769.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9769.49 LDB: Largest compute 78 load 0.047471 is 14.4% of average load 0.330011 LDB: Average compute 0.012446 is 3.8% of average load 0.330011 LDB: TIME 9769.5 LOAD: AVG 0.330011 MAX 0.352287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9769.5 LOAD: AVG 0.330011 MAX 0.352287 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9769.5 LOAD: AVG 0.330011 MAX 0.348957 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9769.5 LDB: =============== DONE WITH MIGRATION ================ 9769.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39695500 -111.801 -38.1881 -267.647 -38.1881 -27.3082 -161.538 -267.647 -161.538 -181.44 GPRESSURE: 39695500 77.0219 -91.652 -291.151 -21.5821 -107.291 -26.5386 -311.703 -132.283 -212.571 PRESSAVG: 39695500 -27.7915 -50.9023 -2.03882 -50.9023 9.95766 -57.6779 -2.03882 -57.6779 -9.37333 GPRESSAVG: 39695500 -27.2247 -50.2091 -0.811628 -48.3861 10.5082 -57.5666 0.501689 -54.7414 -7.96224 TIMING: 39695500 CPU: 9768.87, 0.00972372/step Wall: 9768.87, 0.00972372/step, 27.8328 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39695500 1965.1883 10473.4037 6833.1517 101.6565 -81278.7027 529.9350 0.0000 0.0000 24438.6410 -36936.7265 310.5694 -61375.3675 -36764.8725 310.0300 -106.8496 -80.9464 351071.1927 -9.0691 -8.2263 PRESSURE: 39696000 -170.932 -97.9077 -271.305 -97.9077 107.859 -347.922 -271.305 -347.922 554.957 GPRESSURE: 39696000 -76.351 -28.1068 -305.682 -37.4116 124.187 -299.082 -309.782 -367.68 500.215 PRESSAVG: 39696000 -32.0997 -30.7789 10.8819 -30.7789 35.2192 -21.4422 10.8819 -21.4422 -21.1468 GPRESSAVG: 39696000 -31.3961 -30.722 8.00015 -30.2033 34.6558 -23.997 11.7842 -21.367 -20.7536 TIMING: 39696000 CPU: 9773.7, 0.00965705/step Wall: 9773.7, 0.00965705/step, 27.6406 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39696000 1854.7206 10478.1543 6879.3053 86.0582 -81682.4472 750.2898 0.0000 0.0000 24168.4297 -37465.4894 307.1355 -61633.9191 -37275.5824 309.2610 163.9614 182.6836 351428.8039 -6.0091 -5.8313 PRESSURE: 39696500 -307.96 -254.313 -98.3422 -254.313 217.127 -154.553 -98.3422 -154.553 -311.159 GPRESSURE: 39696500 -231.553 8.05628 -33.3914 -306.378 170.289 -125.157 -142.443 -101.181 -308.703 PRESSAVG: 39696500 24.5554 -20.5337 -25.2789 -20.5337 -0.863147 -33.5696 -25.2789 -33.5696 24.5005 GPRESSAVG: 39696500 25.2361 -17.4533 -24.4717 -20.5128 -0.391529 -34.177 -26.6445 -33.8993 26.4468 TIMING: 39696500 CPU: 9778.56, 0.00971037/step Wall: 9778.56, 0.00971037/step, 27.7919 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39696500 1950.7751 10380.0926 6885.6625 89.2474 -81270.9848 481.2727 0.0000 0.0000 24477.7118 -37006.2227 311.0659 -61483.9345 -36828.0185 310.0611 -133.9972 -123.3224 350497.1386 16.0643 17.0971 LDB: ============= START OF LOAD BALANCING ============== 9784.66 LDB: ============== END OF LOAD BALANCING =============== 9784.66 LDB: =============== DONE WITH MIGRATION ================ 9784.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9785.04 LDB: Largest compute 2466 load 0.044599 is 13.6% of average load 0.328728 LDB: Average compute 0.012440 is 3.8% of average load 0.328728 LDB: TIME 9785.05 LOAD: AVG 0.328728 MAX 0.358876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9785.05 LOAD: AVG 0.328728 MAX 0.358876 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9785.05 LOAD: AVG 0.328728 MAX 0.347986 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9785.05 LDB: =============== DONE WITH MIGRATION ================ 9785.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 39697000 -35.9051 -260.152 192.672 -260.152 117.131 -231.886 192.672 -231.886 -281.698 GPRESSURE: 39697000 13.1527 -439.49 94.1101 -299.594 74.3342 -120.638 362.764 -176.165 -193.707 PRESSAVG: 39697000 -3.9572 -36.5772 18.9575 -36.5772 -4.58454 -73.1823 18.9575 -73.1823 -8.62838 GPRESSAVG: 39697000 -3.39471 -37.7506 19.2128 -32.8268 -5.83469 -74.7597 19.3874 -74.3735 -8.00723 TIMING: 39697000 CPU: 9783.46, 0.00980113/step Wall: 9783.46, 0.00980113/step, 28.0503 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39697000 1923.9003 10566.6111 6862.5786 86.2457 -81420.5747 616.6195 0.0000 0.0000 24498.6965 -36865.9231 311.3326 -61364.6196 -36690.6846 310.7964 -66.8239 -35.4066 351517.9132 -5.7234 -5.7455 PRESSURE: 39697500 700.626 -130.381 60.5035 -130.381 -135.925 -39.7656 60.5035 -39.7656 -15.2173 GPRESSURE: 39697500 611.292 -177.124 6.95628 -142.9 -88.0553 -3.72152 -1.11428 -36.8151 50.2168 PRESSAVG: 39697500 -58.1486 -63.0111 13.4478 -63.0111 30.9132 -57.792 13.4478 -57.792 9.8346 GPRESSAVG: 39697500 -58.4026 -63.1603 14.4201 -64.0249 32.0961 -57.6851 14.6207 -58.6829 11.2607 TIMING: 39697500 CPU: 9788.36, 0.00979595/step Wall: 9788.36, 0.00979595/step, 28.0341 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39697500 1899.2619 10548.2089 6859.1519 93.2275 -81428.7634 629.7529 0.0000 0.0000 24472.4395 -36926.7207 310.9989 -61399.1602 -36744.7429 312.3337 183.1611 191.1512 350546.5439 -5.8003 -5.0152 PRESSURE: 39698000 -709.758 142.031 -61.3261 142.031 10.8985 -173.049 -61.3261 -173.049 -112.967 GPRESSURE: 39698000 -719.758 162.719 6.2277 230.916 57.1612 -187.453 -100.598 -124.281 -77.9174 PRESSAVG: 39698000 -77.6467 -28.9267 -54.0729 -28.9267 16.3329 -61.2006 -54.0729 -61.2006 -22.8181 GPRESSAVG: 39698000 -76.3126 -26.5444 -53.387 -28.7216 17.2045 -60.9007 -54.867 -61.0896 -24.1899 TIMING: 39698000 CPU: 9793.26, 0.00981058/step Wall: 9793.26, 0.00981058/step, 28.0746 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39698000 1941.2680 10486.5082 6872.4459 94.2725 -81355.1808 497.2424 0.0000 0.0000 24269.3169 -37194.1270 308.4176 -61463.4438 -37019.1984 310.5712 -270.6088 -246.8381 350376.2551 -28.0439 -27.7660 PRESSURE: 39698500 290.937 -196.466 288.476 -196.466 496.715 -300.456 288.476 -300.456 131.467 GPRESSURE: 39698500 239.37 -62.1002 244.037 -233.054 622.14 -158.112 322.499 -416.325 79.6374 PRESSAVG: 39698500 -19.5657 -25.4449 -8.56115 -25.4449 48.2228 -87.6254 -8.56115 -87.6254 10.8342 GPRESSAVG: 39698500 -20.2316 -26.7983 -7.29805 -27.033 47.0679 -86.9017 -12.2292 -86.1577 9.90845 TIMING: 39698500 CPU: 9798.13, 0.00973916/step Wall: 9798.13, 0.00973916/step, 27.8689 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39698500 1874.7640 10383.4583 6880.6209 95.0986 -81600.9654 710.9747 0.0000 0.0000 24441.1277 -37214.9212 310.6010 -61656.0489 -37031.1616 309.4569 306.3730 313.7157 350046.4172 13.1638 12.2482 LDB: ============= START OF LOAD BALANCING ============== 9800.32 LDB: ============== END OF LOAD BALANCING =============== 9800.32 LDB: =============== DONE WITH MIGRATION ================ 9800.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9800.72 LDB: Largest compute 2466 load 0.042603 is 12.9% of average load 0.330917 LDB: Average compute 0.012476 is 3.8% of average load 0.330917 LDB: TIME 9800.72 LOAD: AVG 0.330917 MAX 0.354742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9800.72 LOAD: AVG 0.330917 MAX 0.354742 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9800.73 LOAD: AVG 0.330917 MAX 0.349965 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9800.73 LDB: =============== DONE WITH MIGRATION ================ 9800.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 39699000 11.5769 116.364 -130.731 116.364 -168.867 102.963 -130.731 102.963 856.385 GPRESSURE: 39699000 43.3064 97.4772 -153.197 47.7104 -61.0522 117.417 -156.752 57.2537 784.434 PRESSAVG: 39699000 -18.6303 2.69803 13.9126 2.69803 26.6025 -31.7843 13.9126 -31.7843 -15.8973 GPRESSAVG: 39699000 -18.0236 3.52765 14.6714 3.23972 25.48 -30.4851 16.2295 -29.1971 -14.7024 TIMING: 39699000 CPU: 9803.02, 0.0097856/step Wall: 9803.02, 0.0097856/step, 28.0004 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39699000 1869.6684 10501.0491 6800.8845 90.9554 -81471.6028 654.7201 0.0000 0.0000 24355.6368 -37198.6886 309.5146 -61554.3254 -37012.1275 310.2240 233.0319 255.5627 350838.1838 -2.6417 -2.4153 PRESSURE: 39699500 -347.584 -31.7062 70.2997 -31.7062 -800.167 60.1848 70.2997 60.1848 -525.008 GPRESSURE: 39699500 -388.604 -121.371 76.0696 -41.3168 -661.558 183.447 196.53 245.274 -529.628 PRESSAVG: 39699500 -22.9641 -10.0256 19.283 -10.0256 51.9471 11.4774 19.283 11.4774 -23.7197 GPRESSAVG: 39699500 -22.2542 -10.0086 17.712 -13.1007 50.6117 11.4003 18.3699 11.5911 -24.6979 TIMING: 39699500 CPU: 9807.9, 0.00976078/step Wall: 9807.9, 0.00976078/step, 27.928 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39699500 1926.3318 10457.9500 6910.1310 82.5783 -81329.5198 607.6595 0.0000 0.0000 24373.7362 -36971.1330 309.7446 -61344.8692 -36790.6203 310.3204 -557.5862 -526.5967 351811.1497 1.7544 1.2199 WRITING COORDINATES TO DCD FILE AT STEP 39700000 WRITING COORDINATES TO RESTART FILE AT STEP 39700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39700000 -493.531 -29.9564 -363.009 -29.9564 -183.247 -309.903 -363.009 -309.903 -288.171 GPRESSURE: 39700000 -327.235 168.965 -178.816 -67.8064 -205.276 -164.195 -437.525 -277.229 -315.989 PRESSAVG: 39700000 -46.9344 7.9862 -46.5731 7.9862 71.3088 -68.0095 -46.5731 -68.0095 -3.35144 GPRESSAVG: 39700000 -50.1586 10.8021 -48.0604 5.69463 72.5566 -68.759 -44.2297 -67.372 -2.35992 TIMING: 39700000 CPU: 9812.78, 0.00975875/step Wall: 9812.78, 0.00975875/step, 27.9209 hours remaining, 3872.378906 MB of memory 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 1986.0685 10448.7950 6834.0935 99.0037 -81725.5053 803.9076 0.0000 0.0000 24448.0577 -37105.5793 310.6891 -61553.6369 -36913.4015 310.2816 -321.6496 -282.8333 350761.4379 7.0077 6.6793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39700000 WRITING VELOCITIES TO RESTART FILE AT STEP 39700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9815.95 LDB: ============== END OF LOAD BALANCING =============== 9815.95 LDB: =============== DONE WITH MIGRATION ================ 9815.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9816.35 LDB: Largest compute 2648 load 0.045012 is 13.6% of average load 0.331927 LDB: Average compute 0.012490 is 3.8% of average load 0.331927 LDB: TIME 9816.35 LOAD: AVG 0.331927 MAX 0.365166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9816.35 LOAD: AVG 0.331927 MAX 0.365166 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9816.35 LOAD: AVG 0.331927 MAX 0.350706 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9816.36 LDB: =============== DONE WITH MIGRATION ================ 9816.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 39700500 -394.418 306.339 27.6466 306.339 6.9823 -123.563 27.6466 -123.563 -697.581 GPRESSURE: 39700500 -317.337 60.4795 78.9585 333.26 31.3711 -141.582 6.05802 -357.797 -748.038 PRESSAVG: 39700500 -3.05969 -44.5976 -10.226 -44.5976 -14.3093 -48.4284 -10.226 -48.4284 28.0258 GPRESSAVG: 39700500 -3.67951 -45.5661 -7.7144 -43.2864 -14.6536 -49.4521 -11.426 -48.4325 26.9662 TIMING: 39700500 CPU: 9817.66, 0.00975951/step Wall: 9817.66, 0.00975951/step, 27.9217 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39700500 1921.6170 10575.5408 6862.4564 81.4707 -81544.2126 688.4061 0.0000 0.0000 24392.9992 -37021.7222 309.9894 -61414.7215 -36841.1787 310.5336 -361.6722 -344.6682 350666.3638 3.5523 2.8777 PRESSURE: 39701000 -124.162 223.086 56.7827 223.086 273.868 -336.504 56.7827 -336.504 637.98 GPRESSURE: 39701000 -162.505 105.94 263.64 329.204 200.29 -325.487 98.2236 -158.968 769.017 PRESSAVG: 39701000 -9.40508 47.1833 -7.50235 47.1833 -4.99522 -72.6048 -7.50235 -72.6048 33.8602 GPRESSAVG: 39701000 -7.92395 49.4699 -7.08053 46.0701 -4.9602 -72.189 -5.98711 -71.5613 32.6737 TIMING: 39701000 CPU: 9822.57, 0.00981554/step Wall: 9822.57, 0.00981554/step, 28.0806 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39701000 1914.3940 10521.4956 6817.8856 98.8952 -81594.0419 615.7458 0.0000 0.0000 24411.4427 -37214.1830 310.2238 -61625.6256 -37034.9040 309.9734 262.5620 268.9341 349737.4861 6.4866 6.5965 PRESSURE: 39701500 -416.961 -188.647 31.6165 -188.647 -505.087 -125.209 31.6165 -125.209 405.405 GPRESSURE: 39701500 -359.274 -204.836 123.988 -265.801 -446.346 -69.9132 119.192 -221.949 325.162 PRESSAVG: 39701500 -22.1958 -6.53998 13.277 -6.53998 -24.2345 3.19957 13.277 3.19957 -6.72575 GPRESSAVG: 39701500 -22.6212 -5.2311 13.4654 -3.87569 -24.9641 1.12596 12.7678 2.08832 -6.7751 TIMING: 39701500 CPU: 9827.48, 0.00981574/step Wall: 9827.48, 0.00981574/step, 28.0798 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39701500 1867.9188 10477.2033 6884.7489 99.2957 -81358.9683 494.1268 0.0000 0.0000 24493.2375 -37042.4373 311.2632 -61535.6748 -36864.1676 310.3052 -172.2147 -160.1525 350705.3823 -17.7187 -18.1201 LDB: ============= START OF LOAD BALANCING ============== 9831.63 LDB: ============== END OF LOAD BALANCING =============== 9831.63 LDB: =============== DONE WITH MIGRATION ================ 9831.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9832.02 LDB: Largest compute 2570 load 0.041459 is 12.6% of average load 0.330173 LDB: Average compute 0.012537 is 3.8% of average load 0.330173 LDB: TIME 9832.03 LOAD: AVG 0.330173 MAX 0.358131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9832.03 LOAD: AVG 0.330173 MAX 0.358131 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9832.03 LOAD: AVG 0.330173 MAX 0.349207 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9832.03 LDB: =============== DONE WITH MIGRATION ================ 9832.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 39702000 -560.065 -92.0653 -269.277 -92.0653 -577.714 271.967 -269.277 271.967 227.198 GPRESSURE: 39702000 -542.145 -125.118 -240.32 -26.4587 -486.805 218.366 -177.713 66.1566 210.255 PRESSAVG: 39702000 -56.8002 69.9171 -21.7581 69.9171 43.0475 -54.1917 -21.7581 -54.1917 38.0849 GPRESSAVG: 39702000 -56.9568 70.3877 -22.8797 68.9077 41.4283 -53.3518 -22.7388 -52.9709 36.6042 TIMING: 39702000 CPU: 9832.4, 0.00984395/step Wall: 9832.4, 0.00984395/step, 28.1592 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39702000 1900.3395 10521.6403 6890.6899 83.0088 -81445.9904 495.2684 0.0000 0.0000 24438.4388 -37116.6047 310.5669 -61555.0435 -36938.3931 310.3074 -303.5271 -272.8982 349506.2595 8.1108 7.0253 PRESSURE: 39702500 390.379 -146.386 -267.28 -146.386 121.457 157.852 -267.28 157.852 26.6451 GPRESSURE: 39702500 237.416 -185.06 -434.656 -175.857 229.733 -25.8651 -110.448 292.801 98.6218 PRESSAVG: 39702500 69.4537 43.2148 3.54643 43.2148 -25.2326 -1.14331 3.54643 -1.14331 21.1202 GPRESSAVG: 39702500 69.7909 40.9735 4.8697 44.7577 -24.4564 -0.747883 4.05679 0.57218 22.1268 TIMING: 39702500 CPU: 9837.29, 0.00977658/step Wall: 9837.29, 0.00977658/step, 27.9651 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39702500 1902.1450 10451.4177 6836.6756 72.8918 -81233.6223 524.7808 0.0000 0.0000 24316.2340 -37129.4774 309.0139 -61445.7114 -36954.0502 309.9313 179.4938 188.5901 349859.7991 21.7804 22.4871 PRESSURE: 39703000 -0.0468425 382.651 -155.387 382.651 -9.20819 -219.185 -155.387 -219.185 302.278 GPRESSURE: 39703000 181.44 139.211 -129.537 433.254 44.1684 -191.688 -38.1857 19.1532 141.147 PRESSAVG: 39703000 -15.5511 49.2232 6.26511 49.2232 12.378 -35.0175 6.26511 -35.0175 19.0945 GPRESSAVG: 39703000 -15.6938 49.7885 5.26618 48.2487 10.9721 -35.4894 6.80625 -33.2081 18.2449 TIMING: 39703000 CPU: 9842.18, 0.00978769/step Wall: 9842.18, 0.00978769/step, 27.9955 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39703000 1903.9097 10483.4477 6858.3380 82.4240 -81421.8001 657.2356 0.0000 0.0000 24423.3617 -37013.0835 310.3753 -61436.4452 -36840.0552 310.2058 97.6742 122.2515 350664.8508 5.3071 4.5077 LDB: ============= START OF LOAD BALANCING ============== 9847.3 LDB: ============== END OF LOAD BALANCING =============== 9847.3 LDB: =============== DONE WITH MIGRATION ================ 9847.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9847.69 LDB: Largest compute 78 load 0.042637 is 12.9% of average load 0.330111 LDB: Average compute 0.012488 is 3.8% of average load 0.330111 LDB: TIME 9847.69 LOAD: AVG 0.330111 MAX 0.354849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9847.69 LOAD: AVG 0.330111 MAX 0.354849 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9847.7 LOAD: AVG 0.330111 MAX 0.349221 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9847.7 LDB: =============== DONE WITH MIGRATION ================ 9847.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39703500 249.402 -119.647 -425.166 -119.647 24.1116 171.05 -425.166 171.05 -402.166 GPRESSURE: 39703500 257.79 -144.728 -287.774 -91.22 5.93215 241.925 -292.985 129.262 -421.829 PRESSAVG: 39703500 25.1315 18.5721 -8.87381 18.5721 -61.2978 -62.2272 -8.87381 -62.2272 -12.9145 GPRESSAVG: 39703500 24.823 18.5119 -9.05383 19.4212 -59.3167 -62.0941 -8.61256 -61.8011 -12.9827 TIMING: 39703500 CPU: 9847.06, 0.00976531/step Wall: 9847.06, 0.00976531/step, 27.9301 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39703500 1922.0096 10505.5577 6853.5290 100.3512 -81129.0931 475.1962 0.0000 0.0000 24433.7981 -36838.6513 310.5079 -61272.4494 -36656.3993 310.7627 -42.8844 -52.7021 350473.1764 -16.3603 -15.8255 PRESSURE: 39704000 120.718 -263.758 -89.143 -263.758 67.9844 89.0011 -89.143 89.0011 -631.043 GPRESSURE: 39704000 184.364 -454.483 -134.78 -399.362 95.4638 108.532 -155.581 73.4654 -590.386 PRESSAVG: 39704000 -43.8432 24.9981 -12.0469 24.9981 -8.06979 -10.8464 -12.0469 -10.8464 9.01261 GPRESSAVG: 39704000 -43.6396 26.1997 -11.9757 24.8053 -6.70635 -12.1773 -12.0157 -10.9145 9.47591 TIMING: 39704000 CPU: 9851.91, 0.00969771/step Wall: 9851.91, 0.00969771/step, 27.7355 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39704000 1926.0171 10355.7434 6847.6802 80.8083 -81313.8785 597.9802 0.0000 0.0000 24493.7280 -37011.9213 311.2695 -61505.6493 -36826.5902 310.9111 -147.4469 -103.5195 350102.2955 -14.3001 -13.6234 PRESSURE: 39704500 93.0303 137.31 -235.092 137.31 -161.206 320.07 -235.092 320.07 -259.395 GPRESSURE: 39704500 139.137 105.536 -122.223 79.6208 -102.898 318.73 -230.463 141.48 -282.618 PRESSAVG: 39704500 21.282 38.5044 -45.0523 38.5044 -40.7591 -37.6711 -45.0523 -37.6711 14.8903 GPRESSAVG: 39704500 20.9456 39.8761 -46.7145 37.9071 -39.8181 -36.5387 -44.0088 -38.3553 15.8993 TIMING: 39704500 CPU: 9856.78, 0.00972839/step Wall: 9856.78, 0.00972839/step, 27.8218 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39704500 1912.0474 10417.0766 6816.2926 86.6748 -81277.5227 536.6127 0.0000 0.0000 24493.9078 -37014.9107 311.2718 -61508.8185 -36829.0027 310.8614 -109.1902 -82.1264 351097.2967 -1.5290 -0.9911 LDB: ============= START OF LOAD BALANCING ============== 9862.87 LDB: ============== END OF LOAD BALANCING =============== 9862.87 LDB: =============== DONE WITH MIGRATION ================ 9862.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9863.26 LDB: Largest compute 78 load 0.042478 is 12.9% of average load 0.330307 LDB: Average compute 0.012486 is 3.8% of average load 0.330307 LDB: TIME 9863.27 LOAD: AVG 0.330307 MAX 0.363194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9863.27 LOAD: AVG 0.330307 MAX 0.363194 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9863.27 LOAD: AVG 0.330307 MAX 0.349614 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9863.27 LDB: =============== DONE WITH MIGRATION ================ 9863.27 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 PRESSURE: 39705000 -392.996 296.058 111.407 296.058 -593.561 85.3346 111.407 85.3346 -255.678 GPRESSURE: 39705000 -276.471 317.127 165.174 325.562 -548.639 222.056 55.5084 -27.0449 -337.651 PRESSAVG: 39705000 -3.74478 34.4423 -28.4297 34.4423 -38.8322 -20.9063 -28.4297 -20.9063 10.912 GPRESSAVG: 39705000 -2.93585 35.432 -25.7413 35.6509 -37.7743 -21.3191 -30.2413 -19.6629 9.70388 TIMING: 39705000 CPU: 9861.68, 0.0098143/step Wall: 9861.68, 0.0098143/step, 28.0662 hours remaining, 3872.378906 MB of memory 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 1900.4758 10492.0625 6872.2599 89.0786 -81154.9350 428.7925 0.0000 0.0000 24269.1828 -37103.0828 308.4159 -61372.2655 -36926.7769 310.8297 -414.0783 -387.5872 352068.6171 -10.5550 -10.3354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39705000 WRITING VELOCITIES TO RESTART FILE AT STEP 39705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39705500 -293.618 134.415 -174.609 134.415 464.677 46.9881 -174.609 46.9881 -251.918 GPRESSURE: 39705500 -145.242 192.335 -159.387 252.097 306.783 149.497 -102.636 67.5422 -146.022 PRESSAVG: 39705500 -21.754 86.6732 -22.9489 86.6732 12.5508 44.3719 -22.9489 44.3719 -19.5321 GPRESSAVG: 39705500 -20.7902 89.5273 -22.6525 83.9576 12.6102 46.1457 -21.5362 42.9518 -19.7344 TIMING: 39705500 CPU: 9866.54, 0.00970969/step Wall: 9866.54, 0.00970969/step, 27.7657 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39705500 1897.0827 10379.5437 6877.8495 96.0060 -81493.7467 471.0976 0.0000 0.0000 24392.5197 -37379.6476 309.9833 -61772.1673 -37211.9674 309.4234 -26.9530 5.1731 349565.4823 -9.5784 -9.3048 PRESSURE: 39706000 -719.639 -30.6275 173.969 -30.6275 -195.845 -208.968 173.969 -208.968 -219.482 GPRESSURE: 39706000 -781.752 -62.752 203.527 9.65253 -193.131 -156.665 190.21 -229.946 -208.417 PRESSAVG: 39706000 -41.5824 28.4968 -88.1252 28.4968 51.5257 -35.6125 -88.1252 -35.6125 0.56548 GPRESSAVG: 39706000 -42.091 27.166 -89.3064 29.4644 49.5989 -35.7601 -88.0528 -36.6652 0.849941 TIMING: 39706000 CPU: 9871.43, 0.00978728/step Wall: 9871.43, 0.00978729/step, 27.9862 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39706000 1879.9801 10508.9896 6876.3275 106.1840 -81733.5768 402.4928 0.0000 0.0000 24268.2687 -37691.3340 308.4043 -61959.6027 -37510.6625 308.5638 -378.3218 -394.4333 348472.5576 3.5029 2.7859 PRESSURE: 39706500 -245.427 -113.888 36.8544 -113.888 236.222 -132.122 36.8544 -132.122 -315.054 GPRESSURE: 39706500 -79.5768 -168.446 78.6766 -58.7903 174.77 -179.48 86.6404 -120.276 -308.019 PRESSAVG: 39706500 -28.18 49.429 10.2148 49.429 -22.5783 -13.724 10.2148 -13.724 14.087 GPRESSAVG: 39706500 -29.7627 51.9229 10.1165 49.088 -23.8092 -12.6649 10.221 -14.5284 14.5967 TIMING: 39706500 CPU: 9876.33, 0.00978914/step Wall: 9876.33, 0.00978914/step, 27.9901 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39706500 1901.2708 10362.9066 6936.2779 88.2285 -81961.1824 756.6812 0.0000 0.0000 24395.1053 -37520.7121 310.0162 -61915.8174 -37340.5827 307.5776 -108.0861 -70.9420 349838.1358 -12.2237 -12.9917 LDB: ============= START OF LOAD BALANCING ============== 9878.52 LDB: ============== END OF LOAD BALANCING =============== 9878.52 LDB: =============== DONE WITH MIGRATION ================ 9878.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9878.91 LDB: Largest compute 78 load 0.043893 is 13.3% of average load 0.331099 LDB: Average compute 0.012480 is 3.8% of average load 0.331099 LDB: TIME 9878.91 LOAD: AVG 0.331099 MAX 0.36222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9878.92 LOAD: AVG 0.331099 MAX 0.36222 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9878.92 LOAD: AVG 0.331099 MAX 0.350032 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9878.92 LDB: =============== DONE WITH MIGRATION ================ 9878.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 39707000 -400.394 127.069 -13.8064 127.069 -469.358 -98.1634 -13.8064 -98.1634 -651.348 GPRESSURE: 39707000 -266.086 -112.188 -90.7628 43.767 -496.862 -125.432 4.55511 -17.0373 -715.394 PRESSAVG: 39707000 -7.0958 44.5139 -30.3879 44.5139 57.3411 -51.5009 -30.3879 -51.5009 -2.77755 GPRESSAVG: 39707000 -7.89089 42.7527 -32.0393 44.1972 58.2442 -52.9718 -29.2854 -51.5075 -3.44659 TIMING: 39707000 CPU: 9881.18, 0.00970863/step Wall: 9881.18, 0.00970863/step, 27.7586 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39707000 1928.4800 10515.3380 6840.6460 87.4697 -81509.7915 456.8655 0.0000 0.0000 24346.7987 -37334.1936 309.4023 -61680.9923 -37151.3566 308.6625 -507.0334 -492.7806 350311.1917 15.8226 15.6356 PRESSURE: 39707500 -32.8032 -101.304 -136.73 -101.304 -369.635 252.574 -136.73 252.574 195.314 GPRESSURE: 39707500 -4.52385 -21.1142 -176.205 -81.1727 -211.46 101.241 -121.192 376.212 97.2029 PRESSAVG: 39707500 34.9758 36.6372 12.4381 36.6372 -28.597 30.6678 12.4381 30.6678 -8.55881 GPRESSAVG: 39707500 33.8968 36.9081 11.3006 36.284 -27.2722 32.0859 13.1052 32.7755 -8.85903 TIMING: 39707500 CPU: 9886.05, 0.00972868/step Wall: 9886.05, 0.00972868/step, 27.8146 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39707500 1967.8656 10446.6892 6893.2543 89.6991 -81859.4363 782.1039 0.0000 0.0000 24344.2515 -37335.5728 309.3699 -61679.8243 -37161.7535 309.5550 -69.0416 -39.5936 349746.6267 -0.7267 -0.7448 PRESSURE: 39708000 489.868 -47.4406 188.819 -47.4406 178.431 96.6453 188.819 96.6453 75.0573 GPRESSURE: 39708000 511.029 -9.92886 293.217 -7.84021 265.639 83.6193 177.306 94.7492 41.9615 PRESSAVG: 39708000 -10.8557 46.4824 -50.5431 46.4824 -26.4691 -36.7522 -50.5431 -36.7522 -26.9294 GPRESSAVG: 39708000 -10.4506 48.2079 -49.8662 44.1503 -24.9166 -35.766 -51.2946 -37.4918 -26.4654 TIMING: 39708000 CPU: 9890.93, 0.00976296/step Wall: 9890.93, 0.00976296/step, 27.9112 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39708000 1903.3858 10473.3377 6945.7736 92.3964 -81713.6121 715.1923 0.0000 0.0000 24319.1185 -37264.4079 309.0505 -61583.5264 -37092.7864 309.2497 247.7854 272.8764 350274.7005 -21.4181 -20.6109 LDB: ============= START OF LOAD BALANCING ============== 9894.11 LDB: ============== END OF LOAD BALANCING =============== 9894.11 LDB: =============== DONE WITH MIGRATION ================ 9894.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9894.5 LDB: Largest compute 78 load 0.045787 is 13.9% of average load 0.329926 LDB: Average compute 0.012475 is 3.8% of average load 0.329926 LDB: TIME 9894.51 LOAD: AVG 0.329926 MAX 0.360349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9894.51 LOAD: AVG 0.329926 MAX 0.360349 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9894.51 LOAD: AVG 0.329926 MAX 0.348961 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9894.51 LDB: =============== DONE WITH MIGRATION ================ 9894.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 39708500 -285.222 24.0336 -13.5576 24.0336 -195.132 -158.066 -13.5576 -158.066 2.87562 GPRESSURE: 39708500 -159.429 -110.433 -64.2686 -30.0239 -183.566 -107.03 -68.3373 -44.9531 5.66719 PRESSAVG: 39708500 -11.363 -20.0199 -37.0781 -20.0199 -36.5388 -92.3195 -37.0781 -92.3195 -2.72154 GPRESSAVG: 39708500 -10.7771 -21.2284 -35.6116 -17.3995 -37.7312 -93.1653 -35.959 -92.2883 -1.37002 TIMING: 39708500 CPU: 9895.81, 0.00977315/step Wall: 9895.81, 0.00977315/step, 27.939 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39708500 1911.9646 10468.6080 6886.7896 90.6367 -81581.2625 567.8196 0.0000 0.0000 24258.2695 -37397.1746 308.2772 -61655.4440 -37233.9083 308.7909 -159.1593 -112.4425 349928.7477 -16.8744 -16.6261 PRESSURE: 39709000 -119.706 -131.036 -139.67 -131.036 -826.956 -258.09 -139.67 -258.09 -281.441 GPRESSURE: 39709000 -190.669 -46.6387 -89.5358 -175.025 -847.212 -229.16 -331.56 -86.3597 -180.532 PRESSAVG: 39709000 31.9148 -12.0723 -86.0621 -12.0723 -51.0256 -40.4643 -86.0621 -40.4643 31.0271 GPRESSAVG: 39709000 32.2766 -11.9371 -85.1017 -11.5155 -51.2145 -38.3032 -86.9491 -41.9172 29.4133 TIMING: 39709000 CPU: 9900.64, 0.00964521/step Wall: 9900.64, 0.00964521/step, 27.5719 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39709000 1940.6876 10529.1967 6873.7044 99.7988 -81810.4027 655.9160 0.0000 0.0000 24404.1335 -37306.9656 310.1309 -61711.0991 -37132.2786 308.6521 -409.3674 -406.1376 350274.0053 3.9721 3.4918 PRESSURE: 39709500 -75.0499 67.4369 1.5873 67.4369 572.314 -439.968 1.5873 -439.968 205.672 GPRESSURE: 39709500 119.567 164.276 -92.9936 44.7799 498.321 -547.153 52.7656 -316.891 165.044 PRESSAVG: 39709500 14.7874 -12.0449 -47.1753 -12.0449 -52.1445 -15.0679 -47.1753 -15.0679 15.7958 GPRESSAVG: 39709500 13.7196 -13.1988 -46.7114 -11.9393 -52.1394 -16.1608 -49.2845 -15.3853 16.0716 TIMING: 39709500 CPU: 9905.49, 0.00969931/step Wall: 9905.49, 0.0096993/step, 27.7252 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39709500 1885.5188 10548.5999 6847.5836 99.0874 -81485.9825 613.2504 0.0000 0.0000 24425.1188 -37066.8237 310.3976 -61491.9424 -36893.3063 310.7608 234.3120 260.9774 349036.5821 -7.1871 -7.4494 LDB: ============= START OF LOAD BALANCING ============== 9909.61 LDB: ============== END OF LOAD BALANCING =============== 9909.61 LDB: =============== DONE WITH MIGRATION ================ 9909.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9910 LDB: Largest compute 78 load 0.045585 is 13.8% of average load 0.331162 LDB: Average compute 0.012502 is 3.8% of average load 0.331162 LDB: TIME 9910 LOAD: AVG 0.331162 MAX 0.37225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9910.01 LOAD: AVG 0.331162 MAX 0.37225 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9910.01 LOAD: AVG 0.331162 MAX 0.3506 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9910.01 LDB: =============== DONE WITH MIGRATION ================ 9910.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 39710000 -363.727 80.8847 1.30788 80.8847 -222.142 -52.9188 1.30788 -52.9188 -131.759 GPRESSURE: 39710000 -249.493 -13.967 3.94901 121.764 -252.375 -63.0958 -35.6908 149.715 -128.045 PRESSAVG: 39710000 22.4796 -5.14746 -38.5856 -5.14746 -11.8783 -82.9044 -38.5856 -82.9044 7.89585 GPRESSAVG: 39710000 22.7997 -5.00991 -38.3602 -3.59686 -12.1656 -83.1766 -36.6444 -84.56 7.31133 TIMING: 39710000 CPU: 9910.36, 0.00973719/step Wall: 9910.36, 0.00973719/step, 27.8321 hours remaining, 3872.378906 MB of memory 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 1869.7156 10361.5760 6883.9605 87.9769 -81327.2002 422.4510 0.0000 0.0000 24447.5953 -37253.9250 310.6832 -61701.5202 -37073.9082 310.1066 -239.2093 -209.9710 350734.3795 6.1657 5.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39710000 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: 39710500 153.324 -194.788 166.58 -194.788 -62.4554 179.827 166.58 179.827 339.438 GPRESSURE: 39710500 99.9198 -280.314 124.022 -4.56952 -35.8216 215.803 354.895 78.0427 347.077 PRESSAVG: 39710500 66.6353 -4.31909 -7.12699 -4.31909 -52.7767 -20.7676 -7.12699 -20.7676 51.5886 GPRESSAVG: 39710500 65.444 -4.44246 -7.79766 -2.80159 -52.4159 -20.9702 -7.80492 -19.6193 51.0894 TIMING: 39710500 CPU: 9915.21, 0.00970942/step Wall: 9915.21, 0.00970942/step, 27.7514 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39710500 1907.9449 10472.4875 6842.7409 83.5062 -81381.2032 508.7032 0.0000 0.0000 24266.4253 -37299.3951 308.3809 -61565.8204 -37131.3327 309.5587 143.4357 137.0585 350515.9053 21.8157 21.3725 PRESSURE: 39711000 120.857 -76.5661 -138.88 -76.5661 -474.379 202.139 -138.88 202.139 -557.156 GPRESSURE: 39711000 127.164 -270.919 -225.972 -67.0504 -533.172 105.908 -42.6663 217.266 -501.142 PRESSAVG: 39711000 50.6478 -23.9237 -56.8773 -23.9237 -62.0484 -83.272 -56.8773 -83.272 -3.28828 GPRESSAVG: 39711000 51.1223 -22.4571 -55.7748 -24.5334 -62.3264 -84.045 -55.8498 -84.781 -4.05174 TIMING: 39711000 CPU: 9920.09, 0.00975964/step Wall: 9920.09, 0.00975964/step, 27.8936 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39711000 1970.7236 10365.2774 6868.6934 85.1072 -81454.7740 603.7320 0.0000 0.0000 24311.1502 -37250.0901 308.9493 -61561.2403 -37079.3066 309.4285 -303.5593 -302.3834 351085.4584 -4.8963 -5.0853 LDB: ============= START OF LOAD BALANCING ============== 9925.17 LDB: ============== END OF LOAD BALANCING =============== 9925.17 LDB: =============== DONE WITH MIGRATION ================ 9925.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9925.56 LDB: Largest compute 109 load 0.040720 is 12.3% of average load 0.329875 LDB: Average compute 0.012495 is 3.8% of average load 0.329875 LDB: TIME 9925.56 LOAD: AVG 0.329875 MAX 0.359975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9925.56 LOAD: AVG 0.329875 MAX 0.359975 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9925.57 LOAD: AVG 0.329875 MAX 0.349477 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9925.57 LDB: =============== DONE WITH MIGRATION ================ 9925.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 39711500 -575.897 -233.225 39.063 -233.225 -400.359 123.565 39.063 123.565 -481.243 GPRESSURE: 39711500 -488.899 -26.5512 -30.0329 -175.549 -446.519 150.91 133.962 156.063 -468.744 PRESSAVG: 39711500 38.9427 -77.6246 -3.96647 -77.6246 -53.066 -36.1304 -3.96647 -36.1304 -38.3812 GPRESSAVG: 39711500 38.1823 -77.3144 -3.59266 -78.0596 -54.5233 -36.912 -2.92651 -36.3254 -37.8795 TIMING: 39711500 CPU: 9924.95, 0.00971222/step Wall: 9924.95, 0.00971222/step, 27.7567 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39711500 1893.4636 10386.3456 6832.3112 96.5035 -81340.7512 437.8041 0.0000 0.0000 24259.0630 -37435.2603 308.2873 -61694.3233 -37253.5736 309.0231 -485.8333 -468.0540 349358.5284 -17.5015 -18.0735 PRESSURE: 39712000 144.914 -23.714 -360.449 -23.714 -294.632 68.8026 -360.449 68.8026 431.056 GPRESSURE: 39712000 168.178 204.014 -386.066 44.2987 -226.411 27.0325 -349.262 -25.1444 443.395 PRESSAVG: 39712000 10.9127 32.2371 19.7397 32.2371 -61.2352 28.9851 19.7397 28.9851 -22.2586 GPRESSAVG: 39712000 10.0309 31.3603 19.7956 33.7025 -61.2602 29.7469 15.6327 28.7664 -23.8468 TIMING: 39712000 CPU: 9929.81, 0.00972817/step Wall: 9929.81, 0.00972817/step, 27.801 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39712000 1973.5851 10389.3616 6863.9091 96.7058 -81433.4139 610.9256 0.0000 0.0000 24302.6054 -37196.3213 308.8407 -61498.9266 -37028.0491 309.1369 93.7795 128.3874 349463.4024 -24.1937 -25.0254 PRESSURE: 39712500 -326.314 -248.778 74.9522 -248.778 64.3473 -142.369 74.9522 -142.369 -417.341 GPRESSURE: 39712500 -285.876 -188.6 117.346 -306.247 85.1019 -31.8089 -40.8717 -97.0173 -403.409 PRESSAVG: 39712500 27.2398 3.54956 66.001 3.54956 -15.5965 36.2459 66.001 36.2459 6.4101 GPRESSAVG: 39712500 28.7923 1.3816 65.1037 5.39961 -13.6489 35.6299 65.5956 36.7181 6.54685 TIMING: 39712500 CPU: 9934.7, 0.0097704/step Wall: 9934.7, 0.00977041/step, 27.9203 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39712500 1934.5650 10489.2956 6863.5042 91.9947 -81480.8580 518.9285 0.0000 0.0000 24238.4998 -37344.0702 308.0260 -61582.5699 -37177.1965 310.3337 -226.4360 -201.3944 350699.3727 6.0178 7.2301 LDB: ============= START OF LOAD BALANCING ============== 9940.79 LDB: ============== END OF LOAD BALANCING =============== 9940.79 LDB: =============== DONE WITH MIGRATION ================ 9940.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9941.18 LDB: Largest compute 2466 load 0.041081 is 12.5% of average load 0.328332 LDB: Average compute 0.012438 is 3.8% of average load 0.328332 LDB: TIME 9941.18 LOAD: AVG 0.328332 MAX 0.358326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9941.18 LOAD: AVG 0.328332 MAX 0.358326 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9941.19 LOAD: AVG 0.328332 MAX 0.347481 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9941.19 LDB: =============== DONE WITH MIGRATION ================ 9941.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 39713000 -165.187 78.3631 -95.8271 78.3631 -525.982 -79.9075 -95.8271 -79.9075 45.5569 GPRESSURE: 39713000 -73.0091 -87.9977 -157.274 133.173 -460.289 37.7935 -37.8999 20.7247 -21.7603 PRESSAVG: 39713000 52.6253 7.34748 -27.981 7.34748 -16.7963 -13.354 -27.981 -13.354 1.23556 GPRESSAVG: 39713000 53.9586 9.36842 -25.1294 7.08446 -15.3341 -11.9223 -27.6166 -14.6578 1.40605 TIMING: 39713000 CPU: 9939.59, 0.00979797/step Wall: 9939.59, 0.00979797/step, 27.9977 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39713000 1954.2526 10390.6468 6892.2874 87.8228 -81850.1454 855.1682 0.0000 0.0000 24366.7911 -37303.1765 309.6564 -61669.9676 -37116.6105 309.4369 -215.2037 -185.0196 350304.8437 12.3549 13.3435 PRESSURE: 39713500 -642.967 243.491 -102.996 243.491 -91.8661 315.015 -102.996 315.015 -24.8023 GPRESSURE: 39713500 -434.756 301.138 36.4826 183.829 -256.312 189.351 -61.9998 253.437 -55.0328 PRESSAVG: 39713500 -1.54525 27.3206 -23.2461 27.3206 -15.4329 -22.3246 -23.2461 -22.3246 34.4503 GPRESSAVG: 39713500 -1.86723 27.5602 -23.2081 27.1596 -13.1738 -23.8704 -22.2128 -24.1841 34.1353 TIMING: 39713500 CPU: 9944.46, 0.00972911/step Wall: 9944.46, 0.00972911/step, 27.7996 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39713500 1875.7966 10495.7809 6982.1693 85.2959 -81486.7931 578.9710 0.0000 0.0000 24306.0669 -37162.7125 308.8847 -61468.7793 -36983.8359 309.0060 -253.2119 -248.7002 350112.7424 5.8240 6.3648 PRESSURE: 39714000 -416.101 269.583 118.533 269.583 -83.5529 -64.161 118.533 -64.161 -105.813 GPRESSURE: 39714000 -304.436 332.533 96.7775 21.9269 -63.5145 94.8103 229.769 9.02421 -140.765 PRESSAVG: 39714000 -17.0884 16.3841 35.0581 16.3841 -16.9079 -25.3759 35.0581 -25.3759 -10.5656 GPRESSAVG: 39714000 -17.3169 17.2458 35.228 15.2641 -15.7335 -26.3559 33.6538 -23.6362 -11.1778 TIMING: 39714000 CPU: 9949.27, 0.00963148/step Wall: 9949.27, 0.00963148/step, 27.5193 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39714000 1927.4186 10591.9071 6854.1283 83.2280 -81537.2905 644.5597 0.0000 0.0000 24231.3639 -37204.6850 307.9353 -61436.0489 -37036.2175 309.3981 -201.8224 -169.5719 350663.4472 -14.8539 -14.7427 PRESSURE: 39714500 320.867 4.64075 591.541 4.64075 336.792 -361.122 591.541 -361.122 -254.9 GPRESSURE: 39714500 317.963 19.1443 603.329 148.54 354.198 -439.46 629.752 -79.6665 -266.666 PRESSAVG: 39714500 20.2205 12.1353 16.6024 12.1353 -30.5871 -21.8539 16.6024 -21.8539 14.2815 GPRESSAVG: 39714500 20.8729 11.0037 15.424 11.6477 -30.0614 -21.994 16.5439 -22.365 14.4925 TIMING: 39714500 CPU: 9954.09, 0.00962835/step Wall: 9954.09, 0.00962835/step, 27.509 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39714500 1880.5309 10492.5844 6879.8239 87.9855 -81490.4929 640.9731 0.0000 0.0000 24278.6975 -37229.8977 308.5368 -61508.5952 -37060.3254 309.6733 134.2530 135.1651 349969.9168 1.3050 1.7680 LDB: ============= START OF LOAD BALANCING ============== 9956.28 LDB: ============== END OF LOAD BALANCING =============== 9956.28 LDB: =============== DONE WITH MIGRATION ================ 9956.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9956.67 LDB: Largest compute 2527 load 0.041740 is 12.7% of average load 0.329897 LDB: Average compute 0.012484 is 3.8% of average load 0.329897 LDB: TIME 9956.67 LOAD: AVG 0.329897 MAX 0.352438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9956.67 LOAD: AVG 0.329897 MAX 0.352438 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9956.67 LOAD: AVG 0.329897 MAX 0.349461 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9956.68 LDB: =============== DONE WITH MIGRATION ================ 9956.68 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 155.835 180.303 50.5536 180.303 135.172 -40.3256 50.5536 -40.3256 101.882 GPRESSURE: 39715000 167.621 37.3403 9.72523 307.785 183.221 -30.1234 63.1563 -147.936 45.6251 PRESSAVG: 39715000 -19.1606 20.1364 -38.1476 20.1364 38.3842 -10.9643 -38.1476 -10.9643 39.6106 GPRESSAVG: 39715000 -19.1346 19.0865 -39.7348 17.2229 38.8477 -11.4202 -38.779 -8.58079 40.511 TIMING: 39715000 CPU: 9958.98, 0.00978659/step Wall: 9958.98, 0.00978659/step, 27.9598 hours remaining, 3872.378906 MB of memory 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 1934.1758 10514.8210 6946.9458 90.6568 -81684.4661 583.4516 0.0000 0.0000 24394.0230 -37220.3920 310.0024 -61614.4151 -37029.9960 309.6859 130.9632 132.1559 349195.7402 19.6114 20.0747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39715000 PRESSURE: 39715500 164.788 103.509 -12.8614 103.509 71.412 103.587 -12.8614 103.587 -14.0085 GPRESSURE: 39715500 212.755 85.2012 38.3309 -64.5271 193.832 197.385 -138.627 236.28 -154.333 PRESSAVG: 39715500 24.6982 1.58664 -65.7149 1.58664 3.46091 7.7252 -65.7149 7.7252 -5.35367 GPRESSAVG: 39715500 25.6913 0.946614 -66.26 2.60168 2.40303 6.72697 -64.1826 8.07769 -4.41877 TIMING: 39715500 CPU: 9963.82, 0.00966602/step Wall: 9963.82, 0.00966602/step, 27.614 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39715500 1894.3033 10394.2102 6888.0757 90.8261 -81968.2141 884.9879 0.0000 0.0000 24296.4533 -37519.3575 308.7625 -61815.8108 -37345.1907 308.5792 74.0637 84.0848 350386.5750 7.6018 7.8919 PRESSURE: 39716000 66.5381 -192.89 -235.881 -192.89 -383.999 -73.3912 -235.881 -73.3912 325.694 GPRESSURE: 39716000 235.843 -147.594 -154.627 -84.0038 -325.953 82.0511 -262.641 -162.882 175.818 PRESSAVG: 39716000 -45.6809 -54.6064 -86.1203 -54.6064 16.1432 18.9439 -86.1203 18.9439 17.7295 GPRESSAVG: 39716000 -45.5827 -54.4333 -86.4045 -56.1609 15.2967 19.9219 -88.2356 17.9228 17.0732 TIMING: 39716000 CPU: 9968.66, 0.00969595/step Wall: 9968.66, 0.00969595/step, 27.6981 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39716000 1966.7556 10482.8241 6883.0461 74.9895 -81703.1815 667.4932 0.0000 0.0000 24251.8109 -37376.2622 308.1952 -61628.0731 -37203.1497 308.9684 2.7444 28.5692 351287.5263 -3.9361 -4.4043 LDB: ============= START OF LOAD BALANCING ============== 9971.82 LDB: ============== END OF LOAD BALANCING =============== 9971.82 LDB: =============== DONE WITH MIGRATION ================ 9971.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9972.21 LDB: Largest compute 2527 load 0.042218 is 12.7% of average load 0.331271 LDB: Average compute 0.012445 is 3.8% of average load 0.331271 LDB: TIME 9972.21 LOAD: AVG 0.331271 MAX 0.356532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9972.22 LOAD: AVG 0.331271 MAX 0.356532 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9972.22 LOAD: AVG 0.331271 MAX 0.350672 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9972.22 LDB: =============== DONE WITH MIGRATION ================ 9972.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 39716500 5.79532 -165.178 -140.8 -165.178 418.021 27.4665 -140.8 27.4665 390.341 GPRESSURE: 39716500 198.855 16.43 -146.786 -175.357 385.953 -0.143629 22.6601 -114.762 310.835 PRESSAVG: 39716500 -16.8328 28.9749 -37.2515 28.9749 14.1426 79.3037 -37.2515 79.3037 -1.14942 GPRESSAVG: 39716500 -16.6356 26.5503 -36.8288 31.2631 14.8572 79.2041 -36.2321 78.8058 -1.40368 TIMING: 39716500 CPU: 9973.52, 0.00971131/step Wall: 9973.52, 0.00971131/step, 27.7406 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39716500 1865.9528 10406.8122 6874.3488 86.2339 -81554.1464 815.0847 0.0000 0.0000 24484.7610 -37020.9531 311.1555 -61505.7141 -36834.7970 309.9449 271.3859 298.5476 350542.3600 -1.2799 -1.0607 PRESSURE: 39717000 362.519 109.33 -74.1749 109.33 559.758 435.296 -74.1749 435.296 43.706 GPRESSURE: 39717000 291.006 169.185 -164.067 137.027 624.974 375.39 -135.133 574.623 84.2599 PRESSAVG: 39717000 -7.96312 3.83041 -69.477 3.83041 -4.51728 -18.9722 -69.477 -18.9722 14.5076 GPRESSAVG: 39717000 -8.68796 3.89505 -69.0418 0.487962 -5.5756 -19.6164 -69.5029 -16.8444 15.3582 TIMING: 39717000 CPU: 9978.38, 0.00972581/step Wall: 9978.38, 0.00972581/step, 27.7807 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39717000 1946.2291 10450.9752 6895.0749 89.1524 -81978.1879 1025.6295 0.0000 0.0000 24353.0300 -37218.0968 309.4815 -61571.1269 -37039.3768 309.8992 321.9944 333.4133 349058.9113 0.6757 0.3649 PRESSURE: 39717500 -305.33 76.7275 -199.923 76.7275 162.499 74.3602 -199.923 74.3602 -428.156 GPRESSURE: 39717500 -227.088 192.939 -318.836 93.993 210.585 55.8337 -79.7568 131.259 -457.799 PRESSAVG: 39717500 56.5552 28.2343 -43.4098 28.2343 4.62963 84.3968 -43.4098 84.3968 28.4817 GPRESSAVG: 39717500 56.6583 28.1144 -43.6182 29.239 4.43528 83.7205 -43.1561 82.9391 28.1724 TIMING: 39717500 CPU: 9983.24, 0.00970907/step Wall: 9983.24, 0.00970907/step, 27.7315 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39717500 1918.2273 10470.9440 6885.8462 102.4636 -81178.7676 369.9871 0.0000 0.0000 24124.8671 -37306.4324 306.5820 -61431.2995 -37134.8844 308.5260 -190.3288 -158.1006 351081.4853 29.8888 29.7553 LDB: ============= START OF LOAD BALANCING ============== 9987.37 LDB: ============== END OF LOAD BALANCING =============== 9987.37 LDB: =============== DONE WITH MIGRATION ================ 9987.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9987.76 LDB: Largest compute 2463 load 0.043207 is 13.1% of average load 0.330775 LDB: Average compute 0.012435 is 3.8% of average load 0.330775 LDB: TIME 9987.76 LOAD: AVG 0.330775 MAX 0.363829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 9987.76 LOAD: AVG 0.330775 MAX 0.363829 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 9987.77 LOAD: AVG 0.330775 MAX 0.350345 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 9987.77 LDB: =============== DONE WITH MIGRATION ================ 9987.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 39718000 -6.10139 315.14 240.437 315.14 91.0287 -59.0309 240.437 -59.0309 256.932 GPRESSURE: 39718000 42.2299 306.815 484.145 256.829 69.4919 -40.5443 90.9254 24.9202 253.161 PRESSAVG: 39718000 16.1911 43.5695 -53.9815 43.5695 -29.4075 -48.795 -53.9815 -48.795 -3.03887 GPRESSAVG: 39718000 14.3404 42.2363 -54.835 44.4545 -29.7312 -49.3197 -52.0953 -50.8009 -1.04066 TIMING: 39718000 CPU: 9988.09, 0.00970837/step Wall: 9988.09, 0.00970838/step, 27.7282 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39718000 1912.6471 10397.9016 6852.9083 92.6972 -81638.2203 733.6974 0.0000 0.0000 24460.2468 -37188.1218 310.8440 -61648.3686 -37012.0349 309.8840 113.9530 121.6276 350690.8558 -5.4184 -5.4772 PRESSURE: 39718500 251.688 62.3284 -138.616 62.3284 -409.895 -88.5798 -138.616 -88.5798 328.015 GPRESSURE: 39718500 230.194 185.656 -54.3907 290.581 -387.286 -138.517 -66.7452 7.13243 429.234 PRESSAVG: 39718500 -18.5707 -2.98284 -15.5636 -2.98284 -3.24645 6.36594 -15.5636 6.36594 -8.84649 GPRESSAVG: 39718500 -20.2836 -3.92294 -16.5917 -1.54166 -3.34655 6.42552 -17.2135 7.77738 -10.4037 TIMING: 39718500 CPU: 9992.91, 0.0096409/step Wall: 9992.91, 0.0096409/step, 27.5341 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39718500 1886.1947 10697.1372 6861.6297 92.3955 -81588.8815 698.5342 0.0000 0.0000 24430.6296 -36922.3606 310.4676 -61352.9902 -36734.5233 310.1217 56.6027 90.7142 351854.2315 -10.2212 -11.3446 PRESSURE: 39719000 -28.0479 -308.952 -212.319 -308.952 -236.651 -39.3492 -212.319 -39.3492 232.364 GPRESSURE: 39719000 -114.457 -190.529 -216.686 -259.264 -105.765 -129.903 -184.754 -103.515 265.31 PRESSAVG: 39719000 18.3714 -24.3067 32.3788 -24.3067 -89.3417 34.459 32.3788 34.459 -14.2122 GPRESSAVG: 39719000 17.1772 -22.3428 33.1743 -22.0202 -88.7493 36.1557 34.0229 35.5716 -15.6265 TIMING: 39719000 CPU: 9997.75, 0.00967027/step Wall: 9997.75, 0.00967028/step, 27.6167 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39719000 1965.6798 10607.1070 6872.4954 81.0885 -81628.4730 799.9507 0.0000 0.0000 24484.3968 -36817.7549 311.1509 -61302.1517 -36635.0003 311.9861 -10.7782 15.0291 351830.7820 -28.3942 -29.0662 LDB: ============= START OF LOAD BALANCING ============== 10002.8 LDB: ============== END OF LOAD BALANCING =============== 10002.8 LDB: =============== DONE WITH MIGRATION ================ 10002.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10003.2 LDB: Largest compute 78 load 0.041687 is 12.6% of average load 0.331388 LDB: Average compute 0.012524 is 3.8% of average load 0.331388 LDB: TIME 10003.2 LOAD: AVG 0.331388 MAX 0.352227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 10003.2 LOAD: AVG 0.331388 MAX 0.352227 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 10003.2 LOAD: AVG 0.331388 MAX 0.35074 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 10003.2 LDB: =============== DONE WITH MIGRATION ================ 10003.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39719500 -149.794 66.6702 -5.42757 66.6702 -88.4614 -1.55019 -5.42757 -1.55019 394.239 GPRESSURE: 39719500 -141.608 140.754 -86.6762 225.765 -17.9356 -211.116 29.9193 2.17633 339.664 PRESSAVG: 39719500 69.7071 3.76551 -30.3116 3.76551 -62.4246 16.6229 -30.3116 16.6229 -15.1801 GPRESSAVG: 39719500 69.8207 3.75459 -31.2828 3.64105 -62.871 14.5391 -30.0218 16.6015 -14.1341 TIMING: 39719500 CPU: 10002.6, 0.00973703/step Wall: 10002.6, 0.00973703/step, 27.806 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39719500 1941.8775 10670.0967 6853.2278 85.2648 -81443.1644 381.4063 0.0000 0.0000 24488.3802 -37022.9111 311.2015 -61511.2912 -36844.1877 310.9624 51.9946 60.0402 350249.3628 -2.6325 -2.3948 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 146.89 -293.505 204.104 -293.505 -10.0606 328.915 204.104 328.915 -430.488 GPRESSURE: 39720000 31.3635 -260.284 101.082 -318.063 9.32117 208.254 233.686 286.74 -247.604 PRESSAVG: 39720000 32.2605 30.8843 -13.5055 30.8843 18.8471 8.65054 -13.5055 8.65054 3.88786 GPRESSAVG: 39720000 32.9322 30.2243 -13.1443 31.1381 17.4795 7.08022 -15.7624 8.03896 3.86141 TIMING: 39720000 CPU: 10007.5, 0.00969789/step Wall: 10007.5, 0.00969789/step, 27.6929 hours remaining, 3872.378906 MB of memory 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 1816.0626 10483.9053 6893.9280 92.7630 -81659.5316 671.5757 0.0000 0.0000 24470.7043 -37230.5927 310.9769 -61701.2970 -37050.7372 310.2062 -97.8862 -68.9732 352652.1480 18.3318 18.0910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39720000 PRESSURE: 39720500 -208.518 -352.714 -158.673 -352.714 133.157 312.866 -158.673 312.866 360.334 GPRESSURE: 39720500 -308.703 -271.02 -126.931 -376.396 272.915 266.772 -2.33289 139.228 365.808 PRESSAVG: 39720500 13.1716 22.6609 -24.0115 22.6609 -7.71867 26.2986 -24.0115 26.2986 5.10627 GPRESSAVG: 39720500 13.8781 21.1338 -25.9359 20.2386 -7.2395 25.3789 -23.3168 27.6041 4.25097 TIMING: 39720500 CPU: 10012.3, 0.00971264/step Wall: 10012.3, 0.00971263/step, 27.7336 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39720500 1913.1118 10420.6368 6912.1452 91.1531 -81600.7950 721.9571 0.0000 0.0000 24605.3386 -36936.4523 312.6878 -61541.7909 -36757.1712 311.2246 94.9908 110.0066 351521.0450 3.5197 3.6299 LDB: ============= START OF LOAD BALANCING ============== 10018.4 LDB: ============== END OF LOAD BALANCING =============== 10018.4 LDB: =============== DONE WITH MIGRATION ================ 10018.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10018.8 LDB: Largest compute 2464 load 0.041864 is 12.7% of average load 0.328581 LDB: Average compute 0.012413 is 3.8% of average load 0.328581 LDB: TIME 10018.8 LOAD: AVG 0.328581 MAX 0.357421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 10018.8 LOAD: AVG 0.328581 MAX 0.357421 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 10018.8 LOAD: AVG 0.328581 MAX 0.347603 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 10018.8 LDB: =============== DONE WITH MIGRATION ================ 10018.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39721000 142.137 -87.3365 17.4539 -87.3365 498.669 89.4892 17.4539 89.4892 -175.626 GPRESSURE: 39721000 146.837 -54.9122 -30.1584 93.4774 555.948 61.3536 -141.395 60.3438 -215.932 PRESSAVG: 39721000 -38.1518 14.8349 -14.1418 14.8349 -26.8294 40.066 -14.1418 40.066 6.87352 GPRESSAVG: 39721000 -38.1093 14.2271 -15.2584 15.1604 -24.8843 38.7931 -16.1847 40.2848 7.27835 TIMING: 39721000 CPU: 10017.2, 0.00979057/step Wall: 10017.2, 0.00979057/step, 27.9548 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39721000 1962.3740 10510.2298 6863.5869 86.9805 -81422.9359 700.4196 0.0000 0.0000 24538.2175 -36761.1276 311.8349 -61299.3451 -36580.4381 311.8993 155.0602 162.2845 351438.3327 -19.3692 -18.5717 PRESSURE: 39721500 246.84 267.143 222.241 267.143 -467.548 72.796 222.241 72.796 514.807 GPRESSURE: 39721500 128.722 211.843 167.519 235.495 -299.616 139.116 209.626 31.9665 572.839 PRESSAVG: 39721500 -46.6229 18.1879 -29.4057 18.1879 7.34633 22.6931 -29.4057 22.6931 -0.0919323 GPRESSAVG: 39721500 -46.2148 18.8869 -27.7135 17.2765 6.89794 22.3972 -27.7681 21.243 -0.434134 TIMING: 39721500 CPU: 10022.1, 0.00969079/step Wall: 10022.1, 0.00969079/step, 27.6686 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39721500 1929.8367 10479.9314 6915.3296 86.7637 -81401.1811 720.0599 0.0000 0.0000 24513.7020 -36755.5579 311.5233 -61269.2599 -36571.5930 311.0371 98.0330 133.9815 352144.2321 -13.1228 -13.2503 PRESSURE: 39722000 71.2006 -2.23958 -24.0131 -2.23958 -880.989 -135.493 -24.0131 -135.493 193.74 GPRESSURE: 39722000 3.2275 -23.8496 -237.045 81.1055 -701.923 13.6481 -56.9208 -83.3177 187.337 PRESSAVG: 39722000 -41.6809 16.0885 -30.3009 16.0885 -9.19014 16.6231 -30.3009 16.6231 26.1789 GPRESSAVG: 39722000 -41.1134 14.4782 -32.0532 16.8162 -9.46872 18.2822 -30.6877 15.2576 23.8771 TIMING: 39722000 CPU: 10026.9, 0.00971046/step Wall: 10026.9, 0.00971046/step, 27.7234 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39722000 1872.3770 10502.2053 6926.0479 84.8613 -81267.6976 671.9517 0.0000 0.0000 24552.3448 -36657.9097 312.0144 -61210.2545 -36472.2433 311.9198 -205.3495 -170.4527 350923.5808 -8.2307 -8.9017 PRESSURE: 39722500 -28.405 -170.84 -350.473 -170.84 -399.47 76.0364 -350.473 76.0364 -169.7 GPRESSURE: 39722500 -28.6515 -70.8799 -294.854 -106.76 -374.221 -28.5098 -417.077 -100.473 -173.811 PRESSAVG: 39722500 -5.32877 11.38 32.2654 11.38 28.4557 -32.928 32.2654 -32.928 -4.23955 GPRESSAVG: 39722500 -3.71767 10.9855 32.9307 11.3715 27.3872 -35.0397 32.365 -31.3715 -7.53476 TIMING: 39722500 CPU: 10031.7, 0.00962046/step Wall: 10031.7, 0.00962046/step, 27.4651 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39722500 1931.2512 10598.7171 6863.7497 81.5457 -81386.2184 595.6285 0.0000 0.0000 24412.2130 -36903.1132 310.2336 -61315.3262 -36726.4321 311.1447 -199.1916 -192.2278 350971.7116 6.2958 5.3782 LDB: ============= START OF LOAD BALANCING ============== 10033.9 LDB: ============== END OF LOAD BALANCING =============== 10033.9 LDB: =============== DONE WITH MIGRATION ================ 10033.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10034.3 LDB: Largest compute 2552 load 0.040810 is 12.4% of average load 0.330120 LDB: Average compute 0.012477 is 3.8% of average load 0.330120 LDB: TIME 10034.3 LOAD: AVG 0.33012 MAX 0.361357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 10034.3 LOAD: AVG 0.33012 MAX 0.361357 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 10034.3 LOAD: AVG 0.33012 MAX 0.348578 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 10034.3 LDB: =============== DONE WITH MIGRATION ================ 10034.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39723000 595.301 154.665 -124.877 154.665 135.596 179.105 -124.877 179.105 59.626 GPRESSURE: 39723000 635.202 136.119 -94.2618 198.095 233.924 193.2 -229.949 287.048 -39.4807 PRESSAVG: 39723000 2.02189 9.82102 52.9466 9.82102 9.30417 -26.7248 52.9466 -26.7248 -4.83059 GPRESSAVG: 39723000 0.19664 9.78387 52.8216 8.80484 9.97763 -24.3448 54.457 -28.1555 -4.11556 TIMING: 39723000 CPU: 10036.6, 0.00968393/step Wall: 10036.6, 0.00968393/step, 27.6449 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39723000 1939.3552 10510.2583 6898.3454 96.8739 -81608.5338 785.5455 0.0000 0.0000 24430.9642 -36947.1914 310.4719 -61378.1556 -36767.6716 310.8132 263.5075 276.5483 350872.2721 2.1652 2.0196 PRESSURE: 39723500 185.807 -192.714 131.882 -192.714 356.071 -263.372 131.882 -263.372 -316.031 GPRESSURE: 39723500 117.846 -129.01 169.477 -230.483 440.101 -319.354 165.549 -203.425 -331.632 PRESSAVG: 39723500 57.9536 47.1977 55.0918 47.1977 -39.9092 23.2849 55.0918 23.2849 45.3771 GPRESSAVG: 39723500 57.7736 46.8879 56.8201 47.8391 -40.5164 23.1922 54.2402 25.9973 44.9439 TIMING: 39723500 CPU: 10041.4, 0.00972714/step Wall: 10041.4, 0.00972714/step, 27.7669 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39723500 1936.6193 10472.4916 6986.3430 95.9428 -81557.2543 606.4961 0.0000 0.0000 24351.2098 -37108.1516 309.4583 -61459.3614 -36939.7313 310.2399 75.2823 75.4382 349768.9253 21.1405 20.7337 PRESSURE: 39724000 -129.016 -403.229 -52.0621 -403.229 -877.486 150.167 -52.0621 150.167 255.449 GPRESSURE: 39724000 -102.481 -455.499 -73.3112 -294.988 -764.123 206.678 -104.804 328.294 196.89 PRESSAVG: 39724000 28.7464 -4.26064 -30.4445 -4.26064 -37.9411 11.6365 -30.4445 11.6365 18.454 GPRESSAVG: 39724000 28.1084 -3.50009 -29.949 -4.89493 -39.63 12.1613 -30.7489 7.8694 18.4287 TIMING: 39724000 CPU: 10046.3, 0.00971665/step Wall: 10046.3, 0.00971665/step, 27.7356 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39724000 1938.0132 10513.9260 6919.6356 67.0173 -81377.2714 602.0945 0.0000 0.0000 24606.5236 -36730.0613 312.7029 -61336.5848 -36545.9834 310.7480 -250.3507 -223.2379 352283.9384 3.0864 2.3024 LDB: ============= START OF LOAD BALANCING ============== 10049.5 LDB: ============== END OF LOAD BALANCING =============== 10049.5 LDB: =============== DONE WITH MIGRATION ================ 10049.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10049.8 LDB: Largest compute 100 load 0.039957 is 12.2% of average load 0.328737 LDB: Average compute 0.012435 is 3.8% of average load 0.328737 LDB: TIME 10049.8 LOAD: AVG 0.328737 MAX 0.352597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 10049.8 LOAD: AVG 0.328737 MAX 0.352597 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 10049.8 LOAD: AVG 0.328737 MAX 0.347982 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 10049.8 LDB: =============== DONE WITH MIGRATION ================ 10049.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39724500 124.774 -42.2051 27.6174 -42.2051 -71.082 437.378 27.6174 437.378 -246.77 GPRESSURE: 39724500 86.587 -3.26855 104.445 -3.36775 55.5766 289.676 -85.9044 489.983 -312.144 PRESSAVG: 39724500 31.7781 15.97 -18.4924 15.97 -46.0096 -27.2281 -18.4924 -27.2281 -22.0035 GPRESSAVG: 39724500 30.3976 17.3392 -19.8667 17.4582 -45.9254 -26.8788 -16.952 -26.7877 -22.2546 TIMING: 39724500 CPU: 10051.1, 0.00970796/step Wall: 10051.1, 0.00970796/step, 27.7095 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39724500 1892.4916 10467.0800 6936.1295 90.9884 -81301.5463 560.7021 0.0000 0.0000 24499.4202 -36854.7345 311.3418 -61354.1547 -36666.9595 311.4123 -64.3593 -56.6602 350302.5574 -12.0783 -12.5942 PRESSURE: 39725000 -121.493 178.452 -107.428 178.452 180.416 137.43 -107.428 137.43 316.153 GPRESSURE: 39725000 86.9567 175.527 -145.185 160.783 112.821 47.4267 187.92 123.889 237.905 PRESSAVG: 39725000 25.752 16.505 23.2722 16.505 -60.1409 -30.0013 23.2722 -30.0013 20.4812 GPRESSAVG: 39725000 28.8538 15.653 22.8671 17.0447 -60.8215 -30.3907 22.7069 -30.2536 20.0655 TIMING: 39725000 CPU: 10056, 0.00970764/step Wall: 10056, 0.00970764/step, 27.7072 hours remaining, 3872.378906 MB of memory 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 1869.7198 10459.6235 6865.4682 101.7289 -81237.2815 595.1989 0.0000 0.0000 24473.5511 -36871.9911 311.0131 -61345.5422 -36686.2461 311.3964 125.0252 145.8942 351903.0914 -4.6359 -3.9674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39725000 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: 39725500 12.2424 0.138745 271.357 0.138745 197.176 79.1605 271.357 79.1605 305.593 GPRESSURE: 39725500 64.4864 -27.6398 215.214 101.514 140.51 51.4705 146.711 78.1925 365.795 PRESSAVG: 39725500 70.4721 106.863 -4.79512 106.863 -64.8061 -26.5541 -4.79512 -26.5541 -2.2299 GPRESSAVG: 39725500 68.1287 107.022 -4.83267 105.619 -63.4944 -24.8267 -5.84363 -28.6046 -2.31477 TIMING: 39725500 CPU: 10060.9, 0.00971409/step Wall: 10060.9, 0.00971409/step, 27.7243 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39725500 1836.4030 10447.7065 6930.9617 86.7529 -81391.9263 689.9140 0.0000 0.0000 24331.1339 -37069.0542 309.2032 -61400.1881 -36902.3175 309.9726 171.6706 190.2637 351192.2320 1.1454 0.7732 LDB: ============= START OF LOAD BALANCING ============== 10065 LDB: ============== END OF LOAD BALANCING =============== 10065 LDB: =============== DONE WITH MIGRATION ================ 10065 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10065.4 LDB: Largest compute 100 load 0.044706 is 13.6% of average load 0.328830 LDB: Average compute 0.012410 is 3.8% of average load 0.328830 LDB: TIME 10065.4 LOAD: AVG 0.32883 MAX 0.349066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 10065.4 LOAD: AVG 0.32883 MAX 0.349066 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 10065.4 LOAD: AVG 0.32883 MAX 0.346971 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 10065.4 LDB: =============== DONE WITH MIGRATION ================ 10065.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39726000 -279.007 21.524 242.558 21.524 247.586 79.6757 242.558 79.6757 -693.643 GPRESSURE: 39726000 -213.209 -72.7591 240.399 -98.1124 156.95 -26.6612 260.745 -130.004 -606.964 PRESSAVG: 39726000 4.81931 15.3612 26.6343 15.3612 15.2827 -2.4912 26.6343 -2.4912 -8.09303 GPRESSAVG: 39726000 5.70521 14.0512 30.3471 17.3023 14.5141 -3.12522 26.9888 -3.83452 -8.74732 TIMING: 39726000 CPU: 10065.7, 0.00973471/step Wall: 10065.7, 0.00973472/step, 27.7818 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39726000 1881.8408 10376.6007 6923.5433 85.4650 -81304.6574 491.9913 0.0000 0.0000 24442.1159 -37103.1004 310.6136 -61545.2163 -36917.9470 310.2101 -241.6879 -221.0742 349525.0399 4.0030 3.8240 PRESSURE: 39726500 -348.967 79.29 142.717 79.29 37.394 -290.967 142.717 -290.967 19.9731 GPRESSURE: 39726500 -340.778 -140.125 124.751 172.268 168.755 -146.883 191.709 -305.333 -79.12 PRESSAVG: 39726500 -22.9734 -48.1927 13.4836 -48.1927 59.0467 -19.4076 13.4836 -19.4076 -1.87064 GPRESSAVG: 39726500 -23.0209 -47.9655 9.73875 -47.5443 60.1867 -18.7512 12.6524 -18.3609 -3.32637 TIMING: 39726500 CPU: 10070.6, 0.00969002/step Wall: 10070.6, 0.00969002/step, 27.6529 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39726500 1921.9515 10414.5680 6869.6602 79.6204 -81436.3986 564.5348 0.0000 0.0000 24447.7831 -37138.2806 310.6856 -61586.0637 -36968.0685 309.0954 -97.1998 -83.7142 350380.2215 11.4009 11.2798 PRESSURE: 39727000 -129.005 230.987 165.75 230.987 -550.876 83.0707 165.75 83.0707 96.9723 GPRESSURE: 39727000 -219.703 51.0394 48.4788 172.842 -409.847 127.066 40.5696 78.501 103.201 PRESSAVG: 39727000 -16.9511 6.36591 -0.924616 6.36591 7.46015 7.15321 -0.924616 7.15321 2.06491 GPRESSAVG: 39727000 -16.4667 5.9731 0.744778 6.99119 7.80241 6.95649 -1.67775 8.58806 2.7024 TIMING: 39727000 CPU: 10075.4, 0.00975621/step Wall: 10075.4, 0.00975621/step, 27.8404 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39727000 1962.2362 10486.6430 6920.0114 94.1672 -81183.6001 540.9970 0.0000 0.0000 24319.0241 -36860.5213 309.0493 -61179.5454 -36682.0556 310.1248 -194.3031 -175.4497 351484.8560 -2.4753 -1.9873 LDB: ============= START OF LOAD BALANCING ============== 10080.5 LDB: ============== END OF LOAD BALANCING =============== 10080.5 LDB: =============== DONE WITH MIGRATION ================ 10080.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10080.9 LDB: Largest compute 2528 load 0.041257 is 12.5% of average load 0.330809 LDB: Average compute 0.012506 is 3.8% of average load 0.330809 LDB: TIME 10080.9 LOAD: AVG 0.330809 MAX 0.351632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 10080.9 LOAD: AVG 0.330809 MAX 0.351632 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 10080.9 LOAD: AVG 0.330809 MAX 0.349673 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 10080.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10080.9 PRESSURE: 39727500 -723.85 -476.362 83.1206 -476.362 -100.984 167.474 83.1206 167.474 -626.106 GPRESSURE: 39727500 -779.735 -601.523 64.5285 -279.519 -69.3972 276.964 84.9188 5.73845 -534.44 PRESSAVG: 39727500 -26.4055 31.6802 7.22104 31.6802 44.3318 -57.678 7.22104 -57.678 22.4918 GPRESSAVG: 39727500 -28.01 31.6279 8.00172 33.2147 43.0684 -57.9151 7.31109 -58.682 21.4763 TIMING: 39727500 CPU: 10080.3, 0.00975773/step Wall: 10080.3, 0.00975773/step, 27.8434 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39727500 1867.2626 10465.1345 6940.7939 95.8853 -81230.7398 446.0194 0.0000 0.0000 24268.9150 -37146.7291 308.4125 -61415.6441 -36970.5275 310.3275 -483.6469 -461.1907 351130.6595 13.4727 12.1782 PRESSURE: 39728000 876.143 -264.803 77.3587 -264.803 -350.954 76.4375 77.3587 76.4375 202.383 GPRESSURE: 39728000 849.522 -54.0455 175.605 -295.008 -246.588 64.8135 11.1191 93.9198 210.919 PRESSAVG: 39728000 -38.0018 -30.5328 -15.5806 -30.5328 19.937 -8.2777 -15.5806 -8.2777 -24.5174 GPRESSAVG: 39728000 -37.3287 -29.6162 -17.3994 -34.0697 20.3137 -8.23358 -15.4183 -8.17283 -24.6345 TIMING: 39728000 CPU: 10085.2, 0.00980329/step Wall: 10085.2, 0.00980329/step, 27.9721 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39728000 1900.4650 10459.8942 6863.4777 87.8276 -81565.6894 812.6234 0.0000 0.0000 24566.9281 -36874.4734 312.1997 -61441.4015 -36708.0197 309.7977 242.5240 271.2844 350886.3914 -14.1941 -13.8832 PRESSURE: 39728500 -146.493 231.712 -332.562 231.712 -46.2052 422.811 -332.562 422.811 169.564 GPRESSURE: 39728500 -107.397 264.141 -291.418 196.201 131.203 325.423 -317.158 246.6 42.7955 PRESSAVG: 39728500 14.07 7.6145 39.5451 7.6145 -54.2414 16.8259 39.5451 16.8259 2.82088 GPRESSAVG: 39728500 15.8035 6.448 40.2465 7.48177 -55.5237 16.5089 38.9203 16.7456 3.39377 TIMING: 39728500 CPU: 10090.1, 0.00969291/step Wall: 10090.1, 0.0096929/step, 27.6557 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39728500 1904.7699 10421.3853 6878.8463 75.4643 -81368.8062 609.0210 0.0000 0.0000 24350.4319 -37128.8876 309.4485 -61479.3194 -36951.2307 310.0457 -7.7115 22.2006 351043.7020 -12.4502 -12.1088 LDB: ============= START OF LOAD BALANCING ============== 10096.1 LDB: ============== END OF LOAD BALANCING =============== 10096.1 LDB: =============== DONE WITH MIGRATION ================ 10096.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10096.5 LDB: Largest compute 2466 load 0.043558 is 13.3% of average load 0.327936 LDB: Average compute 0.012439 is 3.8% of average load 0.327936 LDB: TIME 10096.5 LOAD: AVG 0.327936 MAX 0.353744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3872.38 MB LDB: TIME 10096.5 LOAD: AVG 0.327936 MAX 0.353744 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: TIME 10096.5 LOAD: AVG 0.327936 MAX 0.347132 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3872.38 MB LDB: ============== END OF LOAD BALANCING =============== 10096.5 LDB: =============== DONE WITH MIGRATION ================ 10096.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39729000 -117.591 -106.165 321.675 -106.165 -213.225 -90.1225 321.675 -90.1225 66.1584 GPRESSURE: 39729000 -9.34162 -113.361 317.648 -80.7684 -139.716 -12.2334 259.215 -213.468 -40.9626 PRESSAVG: 39729000 -27.2071 -13.2853 42.5993 -13.2853 38.4302 8.93146 42.5993 8.93146 12.6138 GPRESSAVG: 39729000 -27.8512 -13.8896 44.5534 -12.3331 38.1713 9.96218 42.2987 9.0867 11.1355 TIMING: 39729000 CPU: 10094.9, 0.00969559/step Wall: 10094.9, 0.0096956/step, 27.6621 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39729000 1926.4958 10528.2622 6874.3879 90.9979 -81446.3525 618.7076 0.0000 0.0000 24455.1994 -36952.3018 310.7799 -61407.5011 -36777.7733 309.9735 -88.2190 -63.3401 350954.6767 7.9456 7.1519 PRESSURE: 39729500 -338.493 -72.0916 -109.878 -72.0916 -658.51 -96.5043 -109.878 -96.5043 238.522 GPRESSURE: 39729500 -85.5564 -138.375 -58.7958 -16.2553 -587.231 -57.7223 18.9134 -69.6867 47.448 PRESSAVG: 39729500 -8.77407 0.981748 -17.5657 0.981748 -10.1416 -19.5507 -17.5657 -19.5507 15.0302 GPRESSAVG: 39729500 -8.06927 -0.0296812 -17.2743 1.66536 -10.6234 -17.7794 -18.0074 -18.1626 13.8555 TIMING: 39729500 CPU: 10099.8, 0.00971222/step Wall: 10099.8, 0.00971222/step, 27.7082 hours remaining, 3872.378906 MB of memory in use. ENERGY: 39729500 1872.2914 10568.0048 6909.9430 98.5618 -81407.2865 561.0453 0.0000 0.0000 24396.7857 -37000.6543 310.0375 -61397.4400 -36821.1949 310.9581 -252.8268 -208.4465 351813.4379 -1.2952 -1.6124 PRESSURE: 39730000 102.912 51.8286 147.63 51.8286 72.3276 -286.778 147.63 -286.778 405.863 GPRESSURE: 39730000 127.901 -7.77249 202.166 -176.57 195.473 -287.494 235.658 -113.57 283.543 PRESSAVG: 39730000 -9.30648 -10.2916 58.1904 -10.2916 32.5677 -40.2794 58.1904 -40.2794 18.4103 GPRESSAVG: 39730000 -9.82919 -10.9838 59.5128 -11.4927 32.9895 -42.249 59.6217 -39.7793 18.6812 TIMING: 39730000 CPU: 10104.7, 0.00976392/step Wall: 10104.7, 0.00976392/step, 27.8543 hours remaining, 3878.378906 MB of memory 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 1899.4382 10494.2549 6857.7651 86.7440 -81707.6057 742.5682 0.0000 0.0000 24386.5718 -37240.2636 309.9077 -61626.8354 -37066.2652 310.1622 193.7010 202.3057 350327.5543 13.8905 13.9472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39730000 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: 39730500 -417.392 119.796 50.1919 119.796 -13.9584 -146.927 50.1919 -146.927 -1038.87 GPRESSURE: 39730500 -314.176 155.544 84.2885 145.873 -157.826 -98.5675 -1.12402 -153.509 -937.441 PRESSAVG: 39730500 20.2736 -75.308 31.1943 -75.308 -22.3568 -47.7185 31.1943 -47.7185 10.6602 GPRESSAVG: 39730500 21.9128 -76.2804 31.7105 -74.1423 -21.2703 -47.5735 30.0874 -48.5675 9.97719 TIMING: 39730500 CPU: 10109.5, 0.00972375/step Wall: 10109.5, 0.00972375/step, 27.7383 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39730500 1945.4970 10429.1277 6863.0880 83.9388 -81433.7545 493.8737 0.0000 0.0000 24589.0534 -37029.1760 312.4809 -61618.2294 -36846.7553 309.1253 -490.0741 -469.8143 350495.1000 2.8590 3.5399 LDB: ============= START OF LOAD BALANCING ============== 10111.7 LDB: ============== END OF LOAD BALANCING =============== 10111.7 LDB: =============== DONE WITH MIGRATION ================ 10111.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10112.1 LDB: Largest compute 2466 load 0.040424 is 12.2% of average load 0.330653 LDB: Average compute 0.012468 is 3.8% of average load 0.330653 LDB: TIME 10112.1 LOAD: AVG 0.330653 MAX 0.36068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10112.1 LOAD: AVG 0.330653 MAX 0.36068 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10112.1 LOAD: AVG 0.330653 MAX 0.350126 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10112.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10112.1 PRESSURE: 39731000 -437.011 -257.905 44.6237 -257.905 -27.8433 89.0637 44.6237 89.0637 -328.874 GPRESSURE: 39731000 -405.698 -257.079 77.978 -236.551 -44.9756 167.675 275.538 -196.373 -236.566 PRESSAVG: 39731000 16.4869 10.5714 62.1085 10.5714 -33.5111 -63.0957 62.1085 -63.0957 8.58475 GPRESSAVG: 39731000 16.2368 11.455 62.1696 12.3038 -33.1655 -62.9675 61.615 -64.1782 9.10641 TIMING: 39731000 CPU: 10114.4, 0.00985886/step Wall: 10114.4, 0.00985886/step, 28.1224 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39731000 1913.2393 10654.2499 6894.8507 97.6255 -81595.4923 743.2394 0.0000 0.0000 24210.1556 -37082.1319 307.6658 -61292.2875 -36906.8011 309.8735 -264.5761 -229.0800 350597.9950 -2.8132 -2.6074 PRESSURE: 39731500 421.007 132.531 143.896 132.531 -67.5012 -333.058 143.896 -333.058 33.2233 GPRESSURE: 39731500 476.817 246.243 199.088 167.248 -13.3716 -415.725 105.58 -225.614 11.7099 PRESSAVG: 39731500 6.82285 -29.4831 26.138 -29.4831 -56.2421 -35.3992 26.138 -35.3992 9.67024 GPRESSAVG: 39731500 7.73241 -28.1204 27.1573 -29.1484 -56.9504 -36.3682 25.2457 -34.0202 9.01267 TIMING: 39731500 CPU: 10119.3, 0.009785/step Wall: 10119.3, 0.00978499/step, 27.9103 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39731500 1935.2310 10539.0711 6862.7401 102.3376 -81527.4007 671.9994 0.0000 0.0000 24582.5179 -36833.5037 312.3978 -61416.0216 -36658.3819 310.4872 128.9098 158.3849 350322.2644 -13.2497 -13.4018 PRESSURE: 39732000 -271.481 -14.9295 -75.1005 -14.9295 -39.8388 34.3361 -75.1005 34.3361 -342.936 GPRESSURE: 39732000 -167.034 -73.7868 -275.244 -41.5216 -56.485 89.4643 25.1858 -71.8336 -342.497 PRESSAVG: 39732000 17.5193 -15.7503 14.4202 -15.7503 -1.06777 -1.49184 14.4202 -1.49184 12.743 GPRESSAVG: 39732000 17.9644 -18.1306 13.3339 -16.3827 -1.81104 1.45873 16.2508 -4.00579 13.2151 TIMING: 39732000 CPU: 10124.2, 0.009784/step Wall: 10124.2, 0.009784/step, 27.9061 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39732000 1910.9203 10521.9555 6912.4327 92.6220 -81706.5914 677.6403 0.0000 0.0000 24303.4615 -37287.5593 308.8516 -61591.0207 -37113.7646 311.0151 -218.0855 -188.6723 349951.4917 9.7315 9.7895 LDB: ============= START OF LOAD BALANCING ============== 10127.4 LDB: ============== END OF LOAD BALANCING =============== 10127.4 LDB: =============== DONE WITH MIGRATION ================ 10127.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10127.8 LDB: Largest compute 77 load 0.041179 is 12.5% of average load 0.329676 LDB: Average compute 0.012435 is 3.8% of average load 0.329676 LDB: TIME 10127.8 LOAD: AVG 0.329676 MAX 0.355039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10127.8 LOAD: AVG 0.329676 MAX 0.355039 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10127.8 LOAD: AVG 0.329676 MAX 0.348183 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10127.8 LDB: =============== DONE WITH MIGRATION ================ 10127.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39732500 -368.074 -119.76 128.901 -119.76 -223.505 157.085 128.901 157.085 -616.201 GPRESSURE: 39732500 -459.357 -73.4668 28.1703 -193.323 -69.919 139.824 30.9931 321.106 -634.21 PRESSAVG: 39732500 -28.0488 -54.6995 11.2964 -54.6995 19.0879 -4.41783 11.2964 -4.41783 11.6989 GPRESSAVG: 39732500 -27.8528 -54.6405 11.82 -54.5949 19.3813 -4.44269 11.842 -4.27039 10.8951 TIMING: 39732500 CPU: 10129.1, 0.00978486/step Wall: 10129.1, 0.00978486/step, 27.9072 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39732500 1888.8836 10531.6857 6883.6510 84.5364 -81677.4907 615.0998 0.0000 0.0000 24371.0919 -37302.5424 309.7110 -61673.6343 -37119.1722 309.6209 -402.5933 -387.8285 350389.4749 0.9127 0.8078 PRESSURE: 39733000 -448.476 -7.34356 -24.9711 -7.34356 -117.84 -186.056 -24.9711 -186.056 160.901 GPRESSURE: 39733000 -444.772 21.6321 173.157 32.8675 -106.599 -171.608 -115.907 -121.324 208.037 PRESSAVG: 39733000 -46.9935 -27.9512 7.54831 -27.9512 75.7572 -59.6904 7.54831 -59.6904 1.26167 GPRESSAVG: 39733000 -47.4701 -29.8072 8.76785 -26.8435 75.9714 -59.5886 8.11607 -61.6592 1.56622 TIMING: 39733000 CPU: 10134, 0.00976495/step Wall: 10134, 0.00976494/step, 27.8491 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39733000 1882.8096 10440.4492 6844.4361 86.9826 -81643.9092 581.8640 0.0000 0.0000 24430.4924 -37376.8752 310.4659 -61807.3676 -37192.5801 308.8959 -135.1382 -114.4443 350898.2370 10.0084 10.0225 PRESSURE: 39733500 85.0266 179.688 -31.4878 179.688 395.602 -328.662 -31.4878 -328.662 352.881 GPRESSURE: 39733500 94.0435 145.479 -68.5546 286.086 357.699 -369.897 -63.9971 -50.3189 408.909 PRESSAVG: 39733500 -30.6877 11.6754 -6.02619 11.6754 16.2517 22.4506 -6.02619 22.4506 13.1254 GPRESSAVG: 39733500 -30.7596 9.88763 -7.21701 12.4326 17.1037 23.3995 -5.86741 22.8303 14.4185 TIMING: 39733500 CPU: 10138.9, 0.00975829/step Wall: 10138.9, 0.00975829/step, 27.8288 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39733500 1938.6349 10504.3762 6909.9899 77.1164 -81468.0827 603.7862 0.0000 0.0000 24288.1506 -37146.0285 308.6570 -61434.1791 -36963.8759 309.7567 277.8368 286.8841 350098.5260 -0.4368 0.2542 LDB: ============= START OF LOAD BALANCING ============== 10143 LDB: ============== END OF LOAD BALANCING =============== 10143 LDB: =============== DONE WITH MIGRATION ================ 10143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10143.4 LDB: Largest compute 2465 load 0.042678 is 12.9% of average load 0.330176 LDB: Average compute 0.012486 is 3.8% of average load 0.330176 LDB: TIME 10143.4 LOAD: AVG 0.330176 MAX 0.357954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10143.4 LOAD: AVG 0.330176 MAX 0.357954 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10143.4 LOAD: AVG 0.330176 MAX 0.348255 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10143.4 LDB: =============== DONE WITH MIGRATION ================ 10143.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39734000 -188.228 213.087 529.95 213.087 -268.688 63.8638 529.95 63.8638 -272.454 GPRESSURE: 39734000 -215.765 143.493 484.924 4.95964 -246.045 192.27 458.644 40.9378 -199.006 PRESSAVG: 39734000 -60.6565 -9.63392 64.5525 -9.63392 30.3074 -16.2793 64.5525 -16.2793 3.22929 GPRESSAVG: 39734000 -59.8207 -6.90741 63.2591 -9.64242 29.4486 -17.5666 63.9297 -15.628 2.12608 TIMING: 39734000 CPU: 10143.8, 0.0097886/step Wall: 10143.8, 0.0097886/step, 27.9138 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39734000 1885.1283 10478.2647 6888.5736 87.4293 -81323.0060 630.9983 0.0000 0.0000 24414.0267 -36938.5851 310.2566 -61352.6118 -36761.8449 310.1328 -243.1232 -220.2722 349986.5815 -9.0399 -9.4153 PRESSURE: 39734500 508.863 -125.27 -10.3515 -125.27 -89.4147 210.158 -10.3515 210.158 24.6695 GPRESSURE: 39734500 406.16 -36.4103 -103.738 -144.781 96.3236 178.126 -230.923 100.997 31.7372 PRESSAVG: 39734500 34.4342 -9.20477 -31.2297 -9.20477 0.71803 15.8857 -31.2297 15.8857 -9.66631 GPRESSAVG: 39734500 33.6923 -7.66664 -32.352 -9.56081 -0.360132 16.4944 -31.2667 14.9131 -10.6413 TIMING: 39734500 CPU: 10148.7, 0.00978372/step Wall: 10148.7, 0.00978372/step, 27.8986 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39734500 1894.7343 10535.8524 6833.8643 75.7704 -80932.1656 362.5481 0.0000 0.0000 24578.9609 -36650.4352 312.3526 -61229.3961 -36476.5919 311.8488 148.0392 178.0734 350749.5673 8.4953 7.5636 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 208.319 -36.6308 540.227 -36.6308 -434.656 32.44 540.227 32.44 -56.5217 GPRESSURE: 39735000 219.667 -107.57 505.186 63.8288 -370.125 -43.5878 353.181 -33.039 -103.216 PRESSAVG: 39735000 8.54208 17.2501 48.0201 17.2501 4.09839 33.349 48.0201 33.349 -4.77712 GPRESSAVG: 39735000 8.01867 14.8867 49.4007 19.0651 4.2981 33.1648 48.0816 35.0202 -6.18904 TIMING: 39735000 CPU: 10153.6, 0.00980814/step Wall: 10153.6, 0.00980814/step, 27.9668 hours remaining, 3878.378906 MB of memory 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 1909.3159 10606.8518 6905.2561 88.9459 -81291.4185 480.8260 0.0000 0.0000 24434.9012 -36865.3217 310.5219 -61300.2228 -36685.4308 312.5924 -94.2862 -84.5583 351088.0802 2.6211 2.0426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39735000 LDB: ============= START OF LOAD BALANCING ============== 10158.7 LDB: ============== END OF LOAD BALANCING =============== 10158.7 LDB: =============== DONE WITH MIGRATION ================ 10158.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10159.1 LDB: Largest compute 2465 load 0.042583 is 12.9% of average load 0.331049 LDB: Average compute 0.012496 is 3.8% of average load 0.331049 LDB: TIME 10159.1 LOAD: AVG 0.331049 MAX 0.354282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10159.1 LOAD: AVG 0.331049 MAX 0.354282 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10159.1 LOAD: AVG 0.331049 MAX 0.350395 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10159.1 LDB: =============== DONE WITH MIGRATION ================ 10159.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39735500 81.4994 -208.531 -96.8796 -208.531 -225.386 341.208 -96.8796 341.208 -182.994 GPRESSURE: 39735500 62.0748 -129.849 -191.189 -28.5038 -242.04 324.198 -140.493 156.605 -109.502 PRESSAVG: 39735500 17.2081 11.0136 12.4041 11.0136 63.3555 1.27626 12.4041 1.27626 6.98653 GPRESSAVG: 39735500 18.9999 11.4608 10.6629 10.9572 63.2635 -0.223842 13.8859 0.158117 6.92223 TIMING: 39735500 CPU: 10158.5, 0.00982247/step Wall: 10158.5, 0.00982247/step, 28.0063 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39735500 1897.4210 10599.7909 6895.9796 96.4520 -81095.5840 464.8414 0.0000 0.0000 24349.6256 -36791.4734 309.4382 -61141.0990 -36609.6218 311.7164 -108.9599 -96.4892 351073.1955 29.1834 29.7285 PRESSURE: 39736000 377.716 112.268 117.069 112.268 -38.9887 -294.459 117.069 -294.459 665.558 GPRESSURE: 39736000 494.507 79.9746 117.129 125.71 -79.0362 -418.727 40.4954 -432.812 678.388 PRESSAVG: 39736000 57.777 -12.3839 15.4665 -12.3839 0.651779 29.148 15.4665 29.148 6.60969 GPRESSAVG: 39736000 58.6681 -13.441 13.5925 -11.6985 1.4562 30.3727 16.6032 29.0195 6.57273 TIMING: 39736000 CPU: 10163.4, 0.00972174/step Wall: 10163.4, 0.00972174/step, 27.7178 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39736000 1893.2332 10485.9246 6866.4006 95.2201 -81784.7905 856.5902 0.0000 0.0000 24251.4240 -37335.9979 308.1903 -61587.4219 -37162.9153 309.8130 334.7617 364.6195 350650.4113 21.6795 22.2324 PRESSURE: 39736500 444.258 249.008 258.33 249.008 24.6923 181.742 258.33 181.742 -37.8939 GPRESSURE: 39736500 538.906 277.669 226.175 219.185 -75.3534 114.465 76.2652 294.274 -2.495 PRESSAVG: 39736500 -16.7033 40.8613 -13.3818 40.8613 18.2993 -3.65751 -13.3818 -3.65751 -23.8321 GPRESSAVG: 39736500 -17.2758 40.5694 -13.6189 40.7525 16.7234 -4.72282 -13.0156 -2.67809 -23.5622 TIMING: 39736500 CPU: 10168.2, 0.0097823/step Wall: 10168.2, 0.00978229/step, 27.889 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39736500 1858.3202 10324.1346 6884.8447 77.5884 -81392.1786 704.2480 0.0000 0.0000 24436.9560 -37106.0867 310.5480 -61543.0427 -36913.1339 309.2996 143.6854 153.6858 350315.4692 -7.4120 -8.0382 LDB: ============= START OF LOAD BALANCING ============== 10174.3 LDB: ============== END OF LOAD BALANCING =============== 10174.3 LDB: =============== DONE WITH MIGRATION ================ 10174.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10174.7 LDB: Largest compute 77 load 0.041889 is 12.7% of average load 0.329988 LDB: Average compute 0.012511 is 3.8% of average load 0.329988 LDB: TIME 10174.7 LOAD: AVG 0.329988 MAX 0.353945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10174.7 LOAD: AVG 0.329988 MAX 0.353945 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10174.7 LOAD: AVG 0.329988 MAX 0.349196 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10174.7 LDB: =============== DONE WITH MIGRATION ================ 10174.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39737000 -32.4286 618.041 -411.469 618.041 61.1328 309.189 -411.469 309.189 150.18 GPRESSURE: 39737000 50.6525 679.212 -506.257 422.217 -43.7671 238.081 -448.11 292.149 250.849 PRESSAVG: 39737000 59.8018 80.8679 -28.1215 80.8679 -27.8115 19.899 -28.1215 19.899 5.10176 GPRESSAVG: 39737000 59.3968 82.6104 -27.3908 82.0208 -26.1473 18.1678 -29.8816 20.6552 3.2692 TIMING: 39737000 CPU: 10173.1, 0.00979711/step Wall: 10173.1, 0.00979711/step, 27.9299 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39737000 1933.1858 10509.1333 6868.5126 96.3498 -81483.6966 586.6762 0.0000 0.0000 24257.7428 -37232.0962 308.2706 -61489.8389 -37060.4518 309.0235 59.6281 85.9116 349544.9650 12.3640 12.1729 PRESSURE: 39737500 229.799 385.772 -365.855 385.772 549.752 148.895 -365.855 148.895 -239.775 GPRESSURE: 39737500 306.114 294.515 -219.731 155.654 742.81 185.98 -188.015 -57.1955 -489.364 PRESSAVG: 39737500 6.52193 68.5898 -30.204 68.5898 -13.4632 24.0102 -30.204 24.0102 -18.3728 GPRESSAVG: 39737500 8.27729 66.5643 -30.7196 68.0674 -13.0984 23.6492 -29.735 22.1658 -18.9109 TIMING: 39737500 CPU: 10178, 0.00980839/step Wall: 10178, 0.00980839/step, 27.9607 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39737500 1900.5363 10513.0719 6851.3364 100.4455 -81972.3788 887.1785 0.0000 0.0000 24316.9300 -37402.8803 309.0227 -61719.8102 -37231.1053 308.7264 179.9251 186.5198 349581.3091 -8.4380 -7.9107 PRESSURE: 39738000 80.8789 109.184 117.496 109.184 -268.741 10.9244 117.496 10.9244 -631.834 GPRESSURE: 39738000 28.1406 140.378 263.473 -115.538 -148.758 -119.205 158.554 7.8283 -644.811 PRESSAVG: 39738000 13.1249 101.103 60.8126 101.103 -25.0172 36.7616 60.8126 36.7616 12.0994 GPRESSAVG: 39738000 12.7143 99.8651 61.1821 102.178 -23.2136 37.6792 59.5654 36.4832 12.1926 TIMING: 39738000 CPU: 10183, 0.00982521/step Wall: 10183, 0.00982521/step, 28.0073 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39738000 1998.6608 10421.8243 6916.2278 86.3372 -81590.7362 658.6151 0.0000 0.0000 24305.2398 -37203.8313 308.8742 -61509.0711 -37029.3426 308.5435 -273.2321 -255.1429 349995.7639 0.0690 0.5645 PRESSURE: 39738500 294.068 -52.653 64.7947 -52.653 -630.569 348.825 64.7947 348.825 -357.434 GPRESSURE: 39738500 372.567 -14.0512 -21.1143 -126.686 -567.43 272.562 -25.7252 237.242 -413.208 PRESSAVG: 39738500 50.5417 57.5914 -19.7855 57.5914 7.58812 -68.0588 -19.7855 -68.0588 2.1891 GPRESSAVG: 39738500 49.5859 58.1235 -19.9761 57.7847 6.68879 -70.5055 -20.0197 -64.955 3.23695 TIMING: 39738500 CPU: 10187.9, 0.00987066/step Wall: 10187.9, 0.00987067/step, 28.1355 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39738500 1890.8629 10508.6533 6944.5516 94.6958 -81523.1392 595.6188 0.0000 0.0000 24194.5462 -37294.2106 307.4674 -61488.7568 -37115.6170 309.2148 -231.3117 -202.6905 350140.9629 20.1063 19.8372 LDB: ============= START OF LOAD BALANCING ============== 10190.1 LDB: ============== END OF LOAD BALANCING =============== 10190.1 LDB: =============== DONE WITH MIGRATION ================ 10190.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10190.5 LDB: Largest compute 77 load 0.040720 is 12.3% of average load 0.331018 LDB: Average compute 0.012523 is 3.8% of average load 0.331018 LDB: TIME 10190.5 LOAD: AVG 0.331018 MAX 0.357893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10190.5 LOAD: AVG 0.331018 MAX 0.357893 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10190.5 LOAD: AVG 0.331018 MAX 0.350403 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10190.5 LDB: =============== DONE WITH MIGRATION ================ 10190.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39739000 -169.454 -192.595 -218.784 -192.595 -176.211 85.5464 -218.784 85.5464 -116.08 GPRESSURE: 39739000 -107.901 -114.069 -121.032 -278.924 -316.318 -148.948 -270.755 188.99 -3.44007 PRESSAVG: 39739000 18.5724 75.1178 -6.08208 75.1178 -51.4455 -44.075 -6.08208 -44.075 7.76649 GPRESSAVG: 39739000 18.169 75.8169 -6.55538 76.0724 -50.8524 -43.0917 -7.08196 -45.554 9.92283 TIMING: 39739000 CPU: 10192.8, 0.00987223/step Wall: 10192.8, 0.00987223/step, 28.1386 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39739000 1883.7110 10588.4593 6886.7220 84.1626 -81563.7259 484.1947 0.0000 0.0000 24382.3084 -37254.1679 309.8535 -61636.4763 -37073.2177 308.9453 -153.9152 -142.5533 350420.3459 -8.3689 -7.5869 PRESSURE: 39739500 -719.96 213.202 -32.1091 213.202 -604.161 -174.889 -32.1091 -174.889 243.224 GPRESSURE: 39739500 -604.799 280.907 -30.4501 234.29 -474.408 -174.554 38.1404 -122.399 54.6553 PRESSAVG: 39739500 -13.6241 72.1711 27.9092 72.1711 12.9164 -4.28257 27.9092 -4.28257 -3.81512 GPRESSAVG: 39739500 -14.944 73.7777 27.3635 72.2222 14.9823 -4.24086 29.4329 -3.44309 -3.79639 TIMING: 39739500 CPU: 10197.8, 0.00987483/step Wall: 10197.8, 0.00987483/step, 28.1446 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39739500 1964.5606 10449.5238 6916.6193 92.8785 -81336.6436 508.0129 0.0000 0.0000 24260.2920 -37144.7565 308.3029 -61405.0485 -36966.9026 309.3828 -360.2991 -341.5174 351119.5985 -1.5076 -1.2527 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 287.319 -177.552 48.1992 -177.552 11.9958 415.71 48.1992 415.71 -132.397 GPRESSURE: 39740000 265.83 -42.7876 57.1678 -65.7594 144.117 357.821 -8.16379 143.974 -160.339 PRESSAVG: 39740000 -38.5438 21.9461 47.6295 21.9461 2.26921 21.7772 47.6295 21.7772 22.5349 GPRESSAVG: 39740000 -38.2421 23.0432 48.0261 22.8306 2.39594 21.8974 47.7583 21.4453 23.3813 TIMING: 39740000 CPU: 10202.7, 0.00993497/step Wall: 10202.7, 0.00993497/step, 28.3147 hours remaining, 3878.378906 MB of memory 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 1897.3951 10527.5981 6908.1126 92.9177 -81752.1298 733.3401 0.0000 0.0000 24299.4617 -37293.3044 308.8007 -61592.7661 -37117.4382 309.0283 55.6394 83.2025 349816.7566 -4.5799 -4.1549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39740000 LDB: ============= START OF LOAD BALANCING ============== 10205.9 LDB: ============== END OF LOAD BALANCING =============== 10205.9 LDB: =============== DONE WITH MIGRATION ================ 10205.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10206.3 LDB: Largest compute 77 load 0.040528 is 12.2% of average load 0.331109 LDB: Average compute 0.012502 is 3.8% of average load 0.331109 LDB: TIME 10206.3 LOAD: AVG 0.331109 MAX 0.356938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10206.3 LOAD: AVG 0.331109 MAX 0.356938 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10206.3 LOAD: AVG 0.331109 MAX 0.350644 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10206.3 LDB: =============== DONE WITH MIGRATION ================ 10206.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39740500 -562.207 165.496 104.477 165.496 -756.828 388.707 104.477 388.707 -554.026 GPRESSURE: 39740500 -595.705 202.549 150.673 283.612 -616.004 275.546 138.854 207.77 -592.228 PRESSAVG: 39740500 -40.5049 69.9865 18.7916 69.9865 39.9495 -1.90217 18.7916 -1.90217 -40.4828 GPRESSAVG: 39740500 -38.3134 69.765 20.3611 71.0328 40.2995 -2.15979 19.9919 -1.06742 -42.3802 TIMING: 39740500 CPU: 10207.6, 0.00982423/step Wall: 10207.6, 0.00982423/step, 27.9977 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39740500 1963.5072 10584.0918 6892.9670 88.6398 -81862.7857 718.0126 0.0000 0.0000 24534.5602 -37081.0070 311.7884 -61615.5672 -36904.0497 310.5055 -624.3539 -601.3123 351268.2811 -13.6794 -13.4647 PRESSURE: 39741000 -175.071 -254.857 -34.3395 -254.857 -183.286 184.971 -34.3395 184.971 68.1296 GPRESSURE: 39741000 -135.259 -137.157 13.2562 -378.213 -134.919 102.673 115.065 191.664 54.9851 PRESSAVG: 39741000 -16.5403 89.5558 -36.0625 89.5558 -11.3627 -30.0835 -36.0625 -30.0835 11.9478 GPRESSAVG: 39741000 -16.9467 90.4221 -36.2788 89.0064 -10.3533 -28.4431 -37.5515 -30.7984 12.0634 TIMING: 39741000 CPU: 10212.5, 0.00976313/step Wall: 10212.5, 0.00976313/step, 27.8222 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39741000 1901.0604 10580.8744 6912.9388 89.1523 -81648.0646 676.3485 0.0000 0.0000 24402.6681 -37085.0220 310.1123 -61487.6901 -36909.7343 309.8186 -96.7425 -71.7308 348268.1031 -5.3184 -5.0789 PRESSURE: 39741500 137.619 -191.844 -100.905 -191.844 -287.263 -213.048 -100.905 -213.048 -653.944 GPRESSURE: 39741500 122.738 -83.3677 -152.391 -285.215 -280.319 -365.606 -219.396 23.6467 -558.438 PRESSAVG: 39741500 67.5021 14.5385 9.02343 14.5385 -59.632 -0.735377 9.02343 -0.735377 -22.316 GPRESSAVG: 39741500 69.512 12.2393 8.66607 12.2014 -60.7483 -3.23913 6.39564 3.3201 -22.8814 TIMING: 39741500 CPU: 10217.4, 0.00976632/step Wall: 10217.4, 0.00976633/step, 27.83 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39741500 1971.1248 10428.7356 6926.5036 88.4989 -81054.8894 567.3487 0.0000 0.0000 24478.8641 -36593.8138 311.0806 -61072.6778 -36422.5412 311.5121 -267.8628 -238.6728 351663.1855 -4.8153 -4.7059 LDB: ============= START OF LOAD BALANCING ============== 10221.6 LDB: ============== END OF LOAD BALANCING =============== 10221.6 LDB: =============== DONE WITH MIGRATION ================ 10221.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10222 LDB: Largest compute 2515 load 0.041231 is 12.5% of average load 0.329786 LDB: Average compute 0.012470 is 3.8% of average load 0.329786 LDB: TIME 10222 LOAD: AVG 0.329786 MAX 0.358453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10222 LOAD: AVG 0.329786 MAX 0.358453 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10222 LOAD: AVG 0.329786 MAX 0.34932 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10222 LDB: =============== DONE WITH MIGRATION ================ 10222 Info: useSync: 1 useProxySync: 0 PRESSURE: 39742000 -914.313 137.64 123.639 137.64 -547.887 -59.0364 123.639 -59.0364 375.414 GPRESSURE: 39742000 -805.258 114.311 85.4421 162.894 -416.845 -106.325 274.154 -140.793 194.829 PRESSAVG: 39742000 -83.7085 97.4253 37.6702 97.4253 1.29829 -34.4036 37.6702 -34.4036 16.7646 GPRESSAVG: 39742000 -82.0841 94.949 38.1271 97.8704 0.888152 -33.086 39.7677 -37.4064 16.3038 TIMING: 39742000 CPU: 10222.3, 0.00983624/step Wall: 10222.3, 0.00983624/step, 28.0278 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39742000 1956.0568 10505.1039 6878.5268 108.5671 -81214.8399 357.3371 0.0000 0.0000 24481.9935 -36927.2546 311.1204 -61409.2481 -36749.1630 311.4694 -362.2618 -342.4247 350401.0302 -21.8819 -21.6307 PRESSURE: 39742500 -154.246 67.7331 68.2531 67.7331 322.102 -141.919 68.2531 -141.919 -598.338 GPRESSURE: 39742500 -31.1065 -98.8391 119.385 227.144 182.764 -87.8785 -48.1862 -160.904 -514.488 PRESSAVG: 39742500 -23.4089 91.259 2.71511 91.259 46.712 -53.5771 2.71511 -53.5771 33.1984 GPRESSAVG: 39742500 -21.6868 91.7302 2.77581 91.5026 44.4166 -52.3302 1.88808 -53.6384 32.1816 TIMING: 39742500 CPU: 10227.2, 0.00978683/step Wall: 10227.2, 0.00978683/step, 27.8857 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39742500 1954.6287 10435.9095 6903.1705 98.4511 -81622.2816 713.6391 0.0000 0.0000 24336.6738 -37179.8090 309.2736 -61516.4828 -37002.5090 310.6468 -143.4938 -120.9433 350051.9167 18.8339 18.3038 PRESSURE: 39743000 -437.922 110.037 225.925 110.037 -333.268 -237.064 225.925 -237.064 -173.12 GPRESSURE: 39743000 -300.236 207.449 283.526 124.52 -392.371 -221.633 93.638 -165.847 -172.362 PRESSAVG: 39743000 -13.2199 50.4739 4.6874 50.4739 -13.9589 -25.6114 4.6874 -25.6114 28.1063 GPRESSAVG: 39743000 -14.3031 50.8947 2.63447 48.6559 -12.9006 -25.9267 4.98154 -24.5735 30.73 TIMING: 39743000 CPU: 10232.1, 0.00968346/step Wall: 10232.1, 0.00968346/step, 27.5898 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39743000 1913.9728 10421.6924 6929.0938 89.5342 -81200.8723 636.8210 0.0000 0.0000 24317.3121 -36892.4460 309.0276 -61209.7581 -36707.9976 310.9596 -314.7700 -288.3232 350755.2549 0.3092 1.1754 LDB: ============= START OF LOAD BALANCING ============== 10237.2 LDB: ============== END OF LOAD BALANCING =============== 10237.2 LDB: =============== DONE WITH MIGRATION ================ 10237.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10237.6 LDB: Largest compute 2464 load 0.041893 is 12.7% of average load 0.330918 LDB: Average compute 0.012477 is 3.8% of average load 0.330918 LDB: TIME 10237.6 LOAD: AVG 0.330918 MAX 0.365512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10237.6 LOAD: AVG 0.330918 MAX 0.365512 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10237.6 LOAD: AVG 0.330918 MAX 0.35041 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10237.6 LDB: =============== DONE WITH MIGRATION ================ 10237.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39743500 -184.605 162.675 -110.36 162.675 276.836 -378.221 -110.36 -378.221 78.0496 GPRESSURE: 39743500 -57.6672 6.06948 -164.745 266.671 255.615 -272.192 -179.921 -248.209 23.4511 PRESSAVG: 39743500 -47.677 14.594 -36.514 14.594 19.601 -52.1186 -36.514 -52.1186 13.438 GPRESSAVG: 39743500 -45.9982 13.4588 -37.8335 16.9089 20.1214 -51.3326 -36.326 -52.4809 12.3526 TIMING: 39743500 CPU: 10236.9, 0.0097384/step Wall: 10236.9, 0.0097384/step, 27.745 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39743500 1903.6142 10381.8062 6873.8794 106.7168 -81506.9126 761.9218 0.0000 0.0000 24480.8919 -36998.0823 311.1064 -61478.9742 -36815.0414 311.0507 56.7602 73.7995 349487.4205 -4.8793 -4.5081 PRESSURE: 39744000 -208.19 101.959 31.2813 101.959 -554.839 157.053 31.2813 157.053 -367.525 GPRESSURE: 39744000 -102.828 85.9198 -21.0076 -41.7799 -503.798 195.778 28.2772 103.716 -466.285 PRESSAVG: 39744000 -9.55105 -4.00091 27.0237 -4.00091 22.9322 -38.8349 27.0237 -38.8349 -3.90668 GPRESSAVG: 39744000 -11.1588 -3.95131 28.7502 -3.45877 22.8989 -39.4179 26.3798 -38.3818 -3.9122 TIMING: 39744000 CPU: 10241.8, 0.00969295/step Wall: 10241.8, 0.00969295/step, 27.6141 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39744000 1947.4205 10382.3665 6866.7531 95.2560 -81226.4082 505.1464 0.0000 0.0000 24460.8015 -36968.6642 310.8510 -61429.4657 -36797.7428 310.0997 -376.8512 -357.6370 351048.0071 3.1582 2.6093 PRESSURE: 39744500 552.818 127.748 -218.336 127.748 485.414 -10.836 -218.336 -10.836 518.461 GPRESSURE: 39744500 436.001 124.105 -179.256 -54.5059 543.797 58.718 18.2348 150.087 541.709 PRESSAVG: 39744500 -98.4074 50.9596 -52.2437 50.9596 28.8037 -38.8736 -52.2437 -38.8736 -6.16811 GPRESSAVG: 39744500 -98.5055 51.1727 -49.8256 49.9916 29.2705 -38.166 -53.4258 -37.8281 -5.88408 TIMING: 39744500 CPU: 10246.6, 0.00973906/step Wall: 10246.6, 0.00973906/step, 27.7442 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39744500 1896.9746 10538.6401 6943.4643 91.4339 -81596.0681 695.4612 0.0000 0.0000 24361.8491 -37068.2448 309.5935 -61430.0940 -36894.2723 311.4442 518.8976 507.1691 349191.9055 -25.2573 -25.0397 LDB: ============= START OF LOAD BALANCING ============== 10252.8 LDB: ============== END OF LOAD BALANCING =============== 10252.8 LDB: =============== DONE WITH MIGRATION ================ 10252.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10253.2 LDB: Largest compute 2464 load 0.041828 is 12.6% of average load 0.330813 LDB: Average compute 0.012511 is 3.8% of average load 0.330813 LDB: TIME 10253.2 LOAD: AVG 0.330813 MAX 0.364516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10253.2 LOAD: AVG 0.330813 MAX 0.364516 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10253.2 LOAD: AVG 0.330813 MAX 0.350369 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10253.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10253.2 PRESSURE: 39745000 128.978 -34.3021 84.3713 -34.3021 -8.45391 313.534 84.3713 313.534 51.7015 GPRESSURE: 39745000 170.212 -59.0136 160.871 -230.168 -123.567 298.02 -152.868 172.121 89.0632 PRESSAVG: 39745000 -40.7315 53.4234 -18.3011 53.4234 12.662 -30.6678 -18.3011 -30.6678 -5.81738 GPRESSAVG: 39745000 -41.8944 55.0828 -19.2986 54.3002 12.8528 -30.2138 -16.1603 -30.9473 -5.42585 TIMING: 39745000 CPU: 10251.6, 0.00984927/step Wall: 10251.6, 0.00984927/step, 28.0567 hours remaining, 3878.378906 MB of memory 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 1918.8593 10312.4179 6946.4310 107.2685 -81358.4989 445.8065 0.0000 0.0000 24367.8634 -37259.8522 309.6700 -61627.7156 -37082.7284 309.9160 57.4087 45.2360 349728.8726 -11.2956 -11.4891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39745000 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: 39745500 75.4015 157.382 38.1205 157.382 -171.663 77.3668 38.1205 77.3668 212.601 GPRESSURE: 39745500 21.4047 184.238 123.185 93.205 -87.0681 66.2659 128.992 106.237 215.654 PRESSAVG: 39745500 -16.2722 43.1823 -49.6517 43.1823 -25.467 -17.9978 -49.6517 -17.9978 23.1547 GPRESSAVG: 39745500 -16.2635 44.8044 -49.0149 45.7574 -24.1089 -17.6772 -49.0847 -17.9941 23.7 TIMING: 39745500 CPU: 10256.5, 0.00979948/step Wall: 10256.5, 0.00979948/step, 27.9136 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39745500 1863.3062 10379.5569 6899.9789 103.0987 -81490.7749 470.6765 0.0000 0.0000 24434.9804 -37339.1772 310.5229 -61774.1576 -37153.5903 309.2006 38.7797 49.9970 349037.6612 -6.1948 -5.5574 PRESSURE: 39746000 -24.5134 175.726 -187.66 175.726 217.775 97.8671 -187.66 97.8671 -409.46 GPRESSURE: 39746000 -15.4639 281.061 -208.449 102.369 219.115 114.326 -161.77 102.831 -398.84 PRESSAVG: 39746000 -75.075 21.4866 -12.1192 21.4866 41.2561 -22.2922 -12.1192 -22.2922 -15.867 GPRESSAVG: 39746000 -74.5831 21.5746 -10.0465 21.4839 40.8843 -24.1339 -11.1956 -21.7978 -16.0361 TIMING: 39746000 CPU: 10261.3, 0.00968306/step Wall: 10261.3, 0.00968306/step, 27.5806 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39746000 1978.9131 10433.8197 6872.3087 87.9119 -82000.0381 869.0668 0.0000 0.0000 24360.2304 -37397.7875 309.5730 -61758.0179 -37225.4570 308.9066 -72.0662 -65.0629 350225.0984 -16.5619 -16.5783 PRESSURE: 39746500 -93.8307 119.629 -119.085 119.629 36.2299 -227.622 -119.085 -227.622 129.22 GPRESSURE: 39746500 31.1803 161.408 -88.184 97.2822 23.6277 -113.913 -179.563 -201.207 33.1768 PRESSAVG: 39746500 7.28361 24.5237 -26.9569 24.5237 17.8779 23.865 -26.9569 23.865 21.3031 GPRESSAVG: 39746500 7.58082 25.5894 -28.1461 25.991 16.1129 23.3053 -27.5369 22.3169 21.6909 TIMING: 39746500 CPU: 10266.2, 0.00976887/step Wall: 10266.2, 0.00976887/step, 27.8236 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39746500 1899.4362 10476.0986 6917.5792 77.4785 -81289.3955 481.4691 0.0000 0.0000 24246.6100 -37190.7238 308.1291 -61437.3338 -37014.6840 310.0046 23.8731 29.3282 349861.0160 15.4882 15.1282 LDB: ============= START OF LOAD BALANCING ============== 10268.4 LDB: ============== END OF LOAD BALANCING =============== 10268.4 LDB: =============== DONE WITH MIGRATION ================ 10268.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10268.8 LDB: Largest compute 78 load 0.042575 is 12.8% of average load 0.332844 LDB: Average compute 0.012514 is 3.8% of average load 0.332844 LDB: TIME 10268.8 LOAD: AVG 0.332844 MAX 0.371485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10268.8 LOAD: AVG 0.332844 MAX 0.371485 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10268.8 LOAD: AVG 0.332844 MAX 0.352414 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10268.8 LDB: =============== DONE WITH MIGRATION ================ 10268.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39747000 41.7414 202.776 73.1503 202.776 309.59 95.1681 73.1503 95.1681 326.432 GPRESSURE: 39747000 70.4078 0.950936 31.4276 83.0886 338.761 4.82357 19.7322 113.667 231.293 PRESSAVG: 39747000 -42.5644 29.5978 -59.3768 29.5978 46.9983 10.1211 -59.3768 10.1211 2.86711 GPRESSAVG: 39747000 -45.1959 30.7871 -59.9184 29.553 46.8421 9.42082 -62.8231 11.6529 3.38311 TIMING: 39747000 CPU: 10271.1, 0.00979641/step Wall: 10271.1, 0.00979641/step, 27.9007 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39747000 1869.2109 10416.5166 6901.0376 94.9670 -81531.8702 606.6584 0.0000 0.0000 24383.3684 -37260.1114 309.8670 -61643.4798 -37083.1770 309.2147 225.9212 213.4875 349542.6766 2.4337 1.6764 PRESSURE: 39747500 -11.549 -134.533 222.401 -134.533 -62.0031 22.2161 222.401 22.2161 126.867 GPRESSURE: 39747500 93.9342 -73.2324 228.36 -3.74126 -7.94178 -41.0446 143.905 22.2775 69.7465 PRESSAVG: 39747500 -96.6414 29.272 -24.5144 29.272 30.2955 67.4837 -24.5144 67.4837 11.1914 GPRESSAVG: 39747500 -95.0808 29.999 -27.3474 28.6659 32.303 69.0072 -24.705 68.1081 9.48239 TIMING: 39747500 CPU: 10276, 0.00975179/step Wall: 10276, 0.00975179/step, 27.7723 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39747500 1868.9745 10485.2350 6885.0215 92.8895 -81198.8669 571.3529 0.0000 0.0000 24320.7025 -36974.6910 309.0707 -61295.3935 -36791.4907 310.4721 17.7717 51.9130 352144.5415 -18.3848 -17.7651 PRESSURE: 39748000 -262.139 -70.4174 -315.917 -70.4174 -108.22 239.059 -315.917 239.059 146.294 GPRESSURE: 39748000 -114.581 -17.0559 -201.963 -232.023 -168.548 202.575 -359.057 165.916 102.58 PRESSAVG: 39748000 -4.5647 21.0043 -43.292 21.0043 -49.1206 -11.0278 -43.292 -11.0278 -22.5745 GPRESSAVG: 39748000 -6.11778 19.0994 -43.7403 17.9848 -48.3872 -11.3455 -44.915 -9.7504 -19.9626 TIMING: 39748000 CPU: 10280.9, 0.00977517/step Wall: 10280.9, 0.00977518/step, 27.8375 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39748000 1932.4104 10463.0824 6876.8614 81.9783 -81089.7686 385.6039 0.0000 0.0000 24318.1261 -37031.7061 309.0379 -61349.8321 -36846.8451 310.1723 -74.6884 -60.1831 350201.4762 -25.4199 -24.8225 LDB: ============= START OF LOAD BALANCING ============== 10284 LDB: ============== END OF LOAD BALANCING =============== 10284 LDB: =============== DONE WITH MIGRATION ================ 10284 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10284.4 LDB: Largest compute 78 load 0.043078 is 13.0% of average load 0.330415 LDB: Average compute 0.012510 is 3.8% of average load 0.330415 LDB: TIME 10284.4 LOAD: AVG 0.330415 MAX 0.35435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10284.4 LOAD: AVG 0.330415 MAX 0.35435 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10284.4 LOAD: AVG 0.330415 MAX 0.35006 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10284.4 LDB: =============== DONE WITH MIGRATION ================ 10284.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39748500 -19.2858 299.109 17.2663 299.109 -108.056 194.698 17.2663 194.698 -33.425 GPRESSURE: 39748500 -190.497 273.689 41.226 193.788 75.7732 59.08 -114 312.56 -2.80195 PRESSAVG: 39748500 34.9534 12.2432 -65.3828 12.2432 -48.3781 60.0399 -65.3828 60.0399 -48.1793 GPRESSAVG: 39748500 36.4533 10.4729 -65.5182 12.7127 -47.6508 56.9016 -65.7879 60.1765 -46.9819 TIMING: 39748500 CPU: 10285.7, 0.00977579/step Wall: 10285.7, 0.00977579/step, 27.8379 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39748500 1899.9983 10522.1686 6882.7379 96.6631 -81461.5862 633.6288 0.0000 0.0000 24340.2018 -37086.1876 309.3185 -61426.3894 -36915.0772 310.5022 -53.5889 -39.1751 350644.3800 -20.5347 -19.3931 PRESSURE: 39749000 107.601 239.358 -80.2221 239.358 430.817 239.479 -80.2221 239.479 142.357 GPRESSURE: 39749000 246.656 193.41 -88.8671 342.9 303.17 255.187 99.5491 241.115 206.455 PRESSAVG: 39749000 23.4196 46.54 3.41729 46.54 -52.8372 57.1611 3.41729 57.1611 31.9249 GPRESSAVG: 39749000 22.9062 46.769 2.28681 46.5426 -51.5295 59.6022 4.2507 57.0264 29.5316 TIMING: 39749000 CPU: 10290.6, 0.00967436/step Wall: 10290.6, 0.00967436/step, 27.5477 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39749000 1884.5194 10326.1807 6921.9129 92.0653 -81448.0587 809.1403 0.0000 0.0000 24361.3536 -37052.8865 309.5873 -61414.2401 -36867.7643 310.0428 226.9252 252.0937 350269.6012 0.8358 0.3028 PRESSURE: 39749500 -391.556 -179.83 -175.741 -179.83 -116.652 -168.271 -175.741 -168.271 -245.095 GPRESSURE: 39749500 -331.477 -169.308 -241.751 -187.288 -64.375 -170.302 -213.706 -0.0430074 -253.242 PRESSAVG: 39749500 -9.46296 17.8701 -13.4772 17.8701 21.3832 88.262 -13.4772 88.262 -25.1186 GPRESSAVG: 39749500 -9.28164 18.5484 -14.7757 17.903 20.9377 86.5956 -13.1293 88.3445 -24.507 TIMING: 39749500 CPU: 10295.5, 0.009762/step Wall: 10295.5, 0.009762/step, 27.796 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39749500 1946.6506 10475.8045 6902.8276 96.7713 -81366.0060 493.3783 0.0000 0.0000 24405.4258 -37045.1478 310.1473 -61450.5736 -36859.4489 310.2669 -251.1010 -216.3647 350199.6787 -4.3994 -4.2836 LDB: ============= START OF LOAD BALANCING ============== 10299.6 LDB: ============== END OF LOAD BALANCING =============== 10299.6 LDB: =============== DONE WITH MIGRATION ================ 10299.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10300 LDB: Largest compute 78 load 0.044787 is 13.6% of average load 0.330155 LDB: Average compute 0.012465 is 3.8% of average load 0.330155 LDB: TIME 10300 LOAD: AVG 0.330155 MAX 0.351398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10300 LOAD: AVG 0.330155 MAX 0.351398 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10300 LOAD: AVG 0.330155 MAX 0.349686 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10300 LDB: =============== DONE WITH MIGRATION ================ 10300 Info: useSync: 1 useProxySync: 0 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 -47.7481 19.8655 43.683 19.8655 375.99 -39.3675 43.683 -39.3675 107.334 GPRESSURE: 39750000 -36.6575 -17.1439 320.778 -17.495 403.639 -45.0694 -104.02 -122.093 141.599 PRESSAVG: 39750000 43.3994 14.0533 -7.8789 14.0533 -73.8497 34.7282 -7.8789 34.7282 15.8808 GPRESSAVG: 39750000 43.3051 13.2087 -5.89161 16.0674 -75.0111 33.7252 -10.8848 33.6677 15.7047 TIMING: 39750000 CPU: 10300.3, 0.00975767/step Wall: 10300.3, 0.00975767/step, 27.7822 hours remaining, 3878.378906 MB of memory 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 1880.0193 10504.9000 6865.0698 97.2912 -81390.1979 544.9981 0.0000 0.0000 24305.4988 -37192.4208 308.8774 -61497.9195 -37011.9980 309.7631 145.1921 169.5270 350907.0945 -4.8565 -5.3338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39750000 PRESSURE: 39750500 674.521 46.7911 190.76 46.7911 -15.2317 200.899 190.76 200.899 833.125 GPRESSURE: 39750500 618.855 22.6944 280.344 -64.4325 194.352 269.976 216.928 210.952 768.121 PRESSAVG: 39750500 -13.883 -24.2391 -18.8659 -24.2391 4.8991 24.9611 -18.8659 24.9611 -23.9822 GPRESSAVG: 39750500 -13.5952 -22.3869 -21.4622 -24.3991 4.09732 26.0089 -17.0974 25.5432 -23.3156 TIMING: 39750500 CPU: 10305.2, 0.00972176/step Wall: 10305.2, 0.00972176/step, 27.6787 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39750500 1857.2019 10483.5730 6886.4238 91.9316 -81655.2898 676.4544 0.0000 0.0000 24486.5889 -37173.1162 311.1788 -61659.7050 -37001.6952 309.2222 497.4714 527.1095 348993.7774 -10.9887 -10.9378 PRESSURE: 39751000 108.037 -96.8569 255.983 -96.8569 -82.1843 -15.333 255.983 -15.333 -353.743 GPRESSURE: 39751000 199.808 114.402 227.675 -102.974 -120.939 -14.4396 -21.8858 -108.207 -346.353 PRESSAVG: 39751000 66.3773 -48.4556 -76.4678 -48.4556 -31.5448 82.0676 -76.4678 82.0676 15.8533 GPRESSAVG: 39751000 66.1874 -47.8767 -76.9395 -47.1462 -29.3826 80.8592 -76.3679 80.3387 15.7001 TIMING: 39751000 CPU: 10310, 0.00967365/step Wall: 10310, 0.00967365/step, 27.5403 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39751000 1946.0080 10459.5786 6856.6152 101.4575 -81418.4355 500.7318 0.0000 0.0000 24427.6499 -37126.3945 310.4298 -61554.0444 -36947.1742 310.1867 -109.2969 -89.1616 349058.0196 16.8953 17.5016 LDB: ============= START OF LOAD BALANCING ============== 10315.2 LDB: ============== END OF LOAD BALANCING =============== 10315.2 LDB: =============== DONE WITH MIGRATION ================ 10315.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10315.6 LDB: Largest compute 78 load 0.045493 is 13.7% of average load 0.331167 LDB: Average compute 0.012497 is 3.8% of average load 0.331167 LDB: TIME 10315.6 LOAD: AVG 0.331167 MAX 0.370374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10315.6 LOAD: AVG 0.331167 MAX 0.370374 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10315.6 LOAD: AVG 0.331167 MAX 0.350809 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10315.6 LDB: =============== DONE WITH MIGRATION ================ 10315.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39751500 15.1928 147.825 -83.9817 147.825 -239.553 14.9431 -83.9817 14.9431 -579.452 GPRESSURE: 39751500 -16.4511 5.49589 -72.1558 146.752 -167.032 60.3614 46.0181 255.616 -556.651 PRESSAVG: 39751500 3.8883 16.2908 -3.12223 16.2908 -0.197544 72.2329 -3.12223 72.2329 -18.5441 GPRESSAVG: 39751500 3.08774 14.7525 -2.01186 16.4809 -0.0257517 70.7208 -1.28312 73.8948 -18.2738 TIMING: 39751500 CPU: 10315, 0.0098332/step Wall: 10315, 0.0098332/step, 27.9932 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39751500 1876.6631 10616.4660 6899.3577 84.7128 -81591.5914 670.5939 0.0000 0.0000 24484.6886 -36959.1094 311.1546 -61443.7980 -36784.1699 311.4815 -267.9376 -246.7115 349773.3301 -4.9511 -5.0706 PRESSURE: 39752000 108.96 -189.517 -202.83 -189.517 -377.473 115.017 -202.83 115.017 -776.604 GPRESSURE: 39752000 -74.6747 -230.834 -166.016 -227.291 -306.144 173.408 -135.283 30.4861 -519.924 PRESSAVG: 39752000 44.6751 7.18814 -9.0226 7.18814 -8.48702 62.7828 -9.0226 62.7828 -6.23081 GPRESSAVG: 39752000 44.6447 9.00182 -7.86592 3.84454 -8.73789 63.7969 -10.8967 63.071 -5.47349 TIMING: 39752000 CPU: 10319.8, 0.00973961/step Wall: 10319.8, 0.00973961/step, 27.7254 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39752000 1862.8627 10498.6258 6900.9124 87.0203 -81476.1567 494.7090 0.0000 0.0000 24202.7581 -37429.2684 307.5718 -61632.0264 -37256.2738 310.0795 -348.3724 -300.2478 350758.1112 9.9857 10.1445 PRESSURE: 39752500 -707.347 -29.596 160.505 -29.596 -551.246 93.3436 160.505 93.3436 -90.0032 GPRESSURE: 39752500 -450.649 42.8943 116.975 -207.279 -605.024 -77.0354 239.202 176.616 -156.092 PRESSAVG: 39752500 -59.4089 -19.8746 -34.6383 -19.8746 25.6909 12.8294 -34.6383 12.8294 -0.311364 GPRESSAVG: 39752500 -59.459 -21.9048 -35.1969 -17.1141 26.5433 13.6348 -34.9058 14.1057 0.157405 TIMING: 39752500 CPU: 10324.7, 0.009752/step Wall: 10324.7, 0.009752/step, 27.7593 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39752500 1986.1411 10504.9554 6851.2315 85.7690 -81399.9814 442.7714 0.0000 0.0000 24425.2775 -37103.8355 310.3996 -61529.1130 -36930.4645 308.8065 -449.5321 -403.9216 350380.9659 -11.3431 -10.9194 LDB: ============= START OF LOAD BALANCING ============== 10330.8 LDB: ============== END OF LOAD BALANCING =============== 10330.8 LDB: =============== DONE WITH MIGRATION ================ 10330.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10331.2 LDB: Largest compute 78 load 0.041664 is 12.6% of average load 0.330590 LDB: Average compute 0.012521 is 3.8% of average load 0.330590 LDB: TIME 10331.2 LOAD: AVG 0.33059 MAX 0.354355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10331.2 LOAD: AVG 0.33059 MAX 0.354355 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10331.2 LOAD: AVG 0.33059 MAX 0.35006 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10331.2 LDB: =============== DONE WITH MIGRATION ================ 10331.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39753000 -34.1688 229.85 71.0625 229.85 0.977854 238.722 71.0625 238.722 201.627 GPRESSURE: 39753000 -124.23 215.279 74.5588 291.699 92.4983 108.342 112.635 175.469 252.806 PRESSAVG: 39753000 29.4947 81.1761 -19.8585 81.1761 -33.7865 52.7485 -19.8585 52.7485 15.7711 GPRESSAVG: 39753000 28.8077 81.2661 -19.5435 81.3987 -33.9772 53.1079 -19.588 51.3481 15.9481 TIMING: 39753000 CPU: 10329.6, 0.00971366/step Wall: 10329.6, 0.00971366/step, 27.6489 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39753000 1838.8003 10428.1203 6835.9069 98.4379 -81137.9633 365.0517 0.0000 0.0000 24365.7848 -37205.8616 309.6436 -61571.6463 -37027.6998 309.7180 56.1454 73.6914 348637.1841 3.8264 3.5929 PRESSURE: 39753500 -266.998 474.023 -90.9701 474.023 -541.906 103.516 -90.9701 103.516 188.038 GPRESSURE: 39753500 -211.776 462.721 -129.926 281.733 -470.091 99.486 -131.638 198.505 219.187 PRESSAVG: 39753500 -3.5786 26.0466 35.9403 26.0466 -2.57895 34.735 35.9403 34.735 0.934987 GPRESSAVG: 39753500 -2.92615 25.488 36.4825 27.4033 1.28884 34.3092 36.9997 35.5627 -2.10107 TIMING: 39753500 CPU: 10334.4, 0.00960138/step Wall: 10334.4, 0.00960138/step, 27.3279 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39753500 1870.0926 10429.8045 6799.4415 85.2490 -81669.0847 810.5512 0.0000 0.0000 24111.1769 -37562.7689 306.4080 -61673.9459 -37387.4263 309.7862 -206.9554 -154.2265 351309.8628 -1.7409 -1.2461 PRESSURE: 39754000 -182.753 129.566 -217.384 129.566 -437.404 232.458 -217.384 232.458 -136.014 GPRESSURE: 39754000 -292.793 233.896 -239.735 197.096 -241.501 336.342 -271.294 141.813 -170.527 PRESSAVG: 39754000 -11.3835 71.7999 13.1439 71.7999 16.4263 39.048 13.1439 39.048 11.911 GPRESSAVG: 39754000 -11.8737 69.5423 16.5127 73.1029 15.499 38.4553 12.8032 37.0219 13.0243 TIMING: 39754000 CPU: 10339.2, 0.00966398/step Wall: 10339.2, 0.00966398/step, 27.5048 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39754000 1921.4165 10405.1986 6911.9918 82.9777 -81331.4171 332.3224 0.0000 0.0000 24337.2371 -37340.2728 309.2808 -61677.5099 -37162.3971 309.0156 -252.0572 -234.9405 349840.5193 5.6513 5.5498 PRESSURE: 39754500 48.3731 68.2015 -2.50979 68.2015 14.9761 -190.171 -2.50979 -190.171 249.477 GPRESSURE: 39754500 -15.4502 -76.0884 -19.1573 78.8704 87.4322 -170.497 93.4309 -51.2683 300.974 PRESSAVG: 39754500 -35.7685 34.427 -68.24 34.427 40.8168 65.6125 -68.24 65.6125 7.85799 GPRESSAVG: 39754500 -34.3183 35.9928 -67.8403 35.1224 39.7941 64.047 -65.7802 65.383 8.77995 TIMING: 39754500 CPU: 10344, 0.0096868/step Wall: 10344, 0.0096868/step, 27.5684 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39754500 1912.2174 10362.7713 6881.0302 95.9431 -81763.3376 720.3572 0.0000 0.0000 24518.6802 -37272.3382 311.5866 -61791.0184 -37098.1721 310.2734 104.2753 124.3188 349984.0746 4.3021 4.7519 LDB: ============= START OF LOAD BALANCING ============== 10346.2 LDB: ============== END OF LOAD BALANCING =============== 10346.2 LDB: =============== DONE WITH MIGRATION ================ 10346.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10346.6 LDB: Largest compute 78 load 0.043251 is 13.1% of average load 0.330766 LDB: Average compute 0.012488 is 3.8% of average load 0.330766 LDB: TIME 10346.6 LOAD: AVG 0.330766 MAX 0.357686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10346.6 LOAD: AVG 0.330766 MAX 0.357686 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10346.6 LOAD: AVG 0.330766 MAX 0.350158 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10346.6 LDB: =============== DONE WITH MIGRATION ================ 10346.6 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 -229.239 -301.303 88.7274 -301.303 -23.385 5.48011 88.7274 5.48011 -695.249 GPRESSURE: 39755000 8.65789 -230.654 -156.182 -211.382 -98.7143 124.459 96.9203 200.336 -815.106 PRESSAVG: 39755000 -30.8899 72.5842 -37.1911 72.5842 64.4073 -14.4217 -37.1911 -14.4217 13.629 GPRESSAVG: 39755000 -31.6855 71.1061 -38.7704 72.2411 65.4704 -14.019 -37.6892 -12.5144 13.3817 TIMING: 39755000 CPU: 10348.9, 0.00975876/step Wall: 10348.9, 0.00975876/step, 27.7718 hours remaining, 3878.378906 MB of memory 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 1902.1614 10509.9617 6871.9471 97.4319 -81383.4289 423.9317 0.0000 0.0000 24498.5012 -37079.4938 311.3301 -61577.9950 -36901.9903 309.7889 -315.9578 -301.7209 350671.0397 15.7155 15.7222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39755000 PRESSURE: 39755500 -768.006 331.552 -103.092 331.552 -488.6 44.426 -103.092 44.426 187.096 GPRESSURE: 39755500 -777.426 275.214 -174.965 517.222 -352.143 57.0552 -64.5197 43.1631 92.3705 PRESSAVG: 39755500 -13.801 66.3228 -14.8348 66.3228 27.9391 43.853 -14.8348 43.853 -1.65653 GPRESSAVG: 39755500 -14.0236 66.1631 -15.6825 66.8951 29.0982 43.4789 -14.7773 41.7573 -1.37257 TIMING: 39755500 CPU: 10353.7, 0.00966309/step Wall: 10353.7, 0.00966309/step, 27.4982 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39755500 1905.9867 10507.2179 6877.4061 90.2771 -81452.9975 559.2331 0.0000 0.0000 24426.1947 -37086.6819 310.4113 -61512.8766 -36922.2971 310.2655 -356.5033 -345.7329 350771.3018 4.1605 4.5673 PRESSURE: 39756000 401.026 -222.709 -363.883 -222.709 -536.104 112.74 -363.883 112.74 325.507 GPRESSURE: 39756000 385.094 -286.674 -354.226 -103.972 -415.715 113.051 -227.264 167.578 275.03 PRESSAVG: 39756000 -53.9534 -32.0047 -29.445 -32.0047 61.9073 29.2028 -29.445 29.2028 -7.04511 GPRESSAVG: 39756000 -54.7807 -31.9542 -30.3864 -31.9613 60.6626 29.8858 -31.2516 31.3651 -7.39544 TIMING: 39756000 CPU: 10358.6, 0.00960211/step Wall: 10358.6, 0.00960211/step, 27.3233 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39756000 1930.7589 10492.5474 6825.9407 98.6490 -81887.1208 778.1734 0.0000 0.0000 24441.1963 -37319.8550 310.6019 -61761.0512 -37140.0079 310.1080 63.4763 81.4699 349453.6168 0.3029 -0.5045 LDB: ============= START OF LOAD BALANCING ============== 10361.7 LDB: ============== END OF LOAD BALANCING =============== 10361.7 LDB: =============== DONE WITH MIGRATION ================ 10361.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10362.1 LDB: Largest compute 78 load 0.043282 is 13.0% of average load 0.331850 LDB: Average compute 0.012507 is 3.8% of average load 0.331850 LDB: TIME 10362.1 LOAD: AVG 0.33185 MAX 0.362931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10362.1 LOAD: AVG 0.33185 MAX 0.362931 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10362.1 LOAD: AVG 0.33185 MAX 0.350734 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10362.1 LDB: =============== DONE WITH MIGRATION ================ 10362.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39756500 -809.367 433.266 111.592 433.266 681.672 -2.94079 111.592 -2.94079 -254.843 GPRESSURE: 39756500 -662.623 272.544 -6.88434 364.083 504.331 160.525 112.885 -252.459 -178.627 PRESSAVG: 39756500 -85.1862 35.4634 48.5141 35.4634 91.1624 -5.90383 48.5141 -5.90383 16.6708 GPRESSAVG: 39756500 -84.3936 35.7876 48.8075 37.1639 91.5368 -7.19136 47.2069 -6.83541 17.6142 TIMING: 39756500 CPU: 10363.4, 0.00976151/step Wall: 10363.4, 0.00976151/step, 27.7756 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39756500 1916.8414 10364.3070 6812.5800 86.2642 -81835.2918 786.0885 0.0000 0.0000 24327.1220 -37542.0888 309.1522 -61869.2108 -37366.0346 308.4137 -127.5126 -112.3064 349866.5009 7.5490 8.2525 PRESSURE: 39757000 152.197 170.037 29.3449 170.037 -9.72634 -190.684 29.3449 -190.684 420.416 GPRESSURE: 39757000 269.787 212.401 96.7092 217.066 69.7772 16.1047 226.027 -346.573 327.097 PRESSAVG: 39757000 -37.4502 28.4315 38.0164 28.4315 55.7922 24.1635 38.0164 24.1635 1.5642 GPRESSAVG: 39757000 -38.1865 28.2381 38.7443 27.1153 57.0118 24.6105 38.3488 26.2804 2.27012 TIMING: 39757000 CPU: 10368.3, 0.00970932/step Wall: 10368.3, 0.00970932/step, 27.6257 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39757000 1890.7704 10417.6537 6851.1109 87.9070 -81477.8905 636.2974 0.0000 0.0000 24609.3527 -36984.7983 312.7389 -61594.1510 -36799.3816 309.9054 187.6289 222.2205 349875.9741 6.6354 7.0318 PRESSURE: 39757500 45.2246 -24.9881 -132.514 -24.9881 -174.917 274.141 -132.514 274.141 -12.4628 GPRESSURE: 39757500 105.47 -1.7664 -135.829 -151.524 -137.386 216.566 -38.6832 189.307 6.70291 PRESSAVG: 39757500 43.3802 72.9498 13.5119 72.9498 -26.4354 54.5578 13.5119 54.5578 -12.8648 GPRESSAVG: 39757500 43.0298 73.885 14.9526 74.2035 -29.6337 52.4183 13.0515 54.6376 -12.0489 TIMING: 39757500 CPU: 10373.2, 0.00974642/step Wall: 10373.2, 0.00974642/step, 27.7299 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39757500 1927.4079 10542.7665 6872.3309 87.9786 -81621.9500 712.2114 0.0000 0.0000 24322.6859 -37156.5687 309.0959 -61479.2546 -36973.3897 310.5744 -47.3850 -8.4046 350626.2565 1.3600 0.4491 LDB: ============= START OF LOAD BALANCING ============== 10377.3 LDB: ============== END OF LOAD BALANCING =============== 10377.3 LDB: =============== DONE WITH MIGRATION ================ 10377.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10377.7 LDB: Largest compute 78 load 0.041865 is 12.6% of average load 0.331726 LDB: Average compute 0.012538 is 3.8% of average load 0.331726 LDB: TIME 10377.7 LOAD: AVG 0.331726 MAX 0.357238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10377.7 LOAD: AVG 0.331726 MAX 0.357238 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10377.7 LOAD: AVG 0.331726 MAX 0.351417 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10377.7 LDB: =============== DONE WITH MIGRATION ================ 10377.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39758000 -46.7024 110.597 -118.704 110.597 218.962 -247.394 -118.704 -247.394 -179.828 GPRESSURE: 39758000 206.36 304.423 -195.743 -14.3796 173.035 -131.141 -149.558 -361.625 -249.409 PRESSAVG: 39758000 5.02145 106.204 -10.2751 106.204 11.0434 -65.3419 -10.2751 -65.3419 -31.6423 GPRESSAVG: 39758000 3.94848 107.869 -10.6993 104.452 10.3754 -62.9985 -11.3348 -67.9807 -31.1036 TIMING: 39758000 CPU: 10378, 0.00974022/step Wall: 10378, 0.00974023/step, 27.7109 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39758000 1876.2020 10347.6528 6922.0713 87.3704 -81811.2475 769.9421 0.0000 0.0000 24345.2100 -37462.7990 309.3821 -61808.0090 -37287.4482 308.4895 -2.5227 43.3286 350639.4266 -5.1925 -5.5933 PRESSURE: 39758500 -647.957 46.8035 46.3359 46.8035 -371.328 132.188 46.3359 132.188 -487.487 GPRESSURE: 39758500 -594.457 85.3947 45.5643 246.611 -371.214 84.9547 128.546 191.354 -495.469 PRESSAVG: 39758500 -49.1581 46.4984 -86.599 46.4984 -30.8853 3.74427 -86.599 3.74427 -2.26166 GPRESSAVG: 39758500 -49.637 47.2375 -86.3928 44.81 -29.3884 1.88536 -88.1688 3.46438 -0.819602 TIMING: 39758500 CPU: 10382.9, 0.00967197/step Wall: 10382.9, 0.00967197/step, 27.5154 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39758500 1923.1699 10532.3123 6829.7014 91.9012 -81105.9203 432.0636 0.0000 0.0000 24266.8367 -37029.9352 308.3861 -61296.7719 -36865.2714 309.3363 -502.2576 -487.0468 350930.4508 -27.4350 -26.6150 PRESSURE: 39759000 -168.515 152.921 334.442 152.921 -373.904 149.344 334.442 149.344 -420.002 GPRESSURE: 39759000 -110.974 102.36 419.402 199.948 -391.781 57.891 296.415 54.1386 -424.477 PRESSAVG: 39759000 25.4896 59.3663 -44.5236 59.3663 -18.8281 -1.0147 -44.5236 -1.0147 -11.3757 GPRESSAVG: 39759000 27.3153 58.5404 -44.2361 57.7423 -16.7465 -2.4793 -44.7373 0.0702642 -12.3547 TIMING: 39759000 CPU: 10387.7, 0.00975244/step Wall: 10387.7, 0.00975244/step, 27.743 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39759000 1942.4121 10475.6113 6894.1193 80.5356 -81270.0285 365.9370 0.0000 0.0000 24362.5198 -37148.8934 309.6021 -61511.4132 -36977.4719 310.5045 -320.8068 -309.0773 349456.2922 -1.5714 -0.5953 LDB: ============= START OF LOAD BALANCING ============== 10392.8 LDB: ============== END OF LOAD BALANCING =============== 10392.8 LDB: =============== DONE WITH MIGRATION ================ 10392.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10393.2 LDB: Largest compute 78 load 0.043696 is 13.1% of average load 0.332384 LDB: Average compute 0.012534 is 3.8% of average load 0.332384 LDB: TIME 10393.2 LOAD: AVG 0.332384 MAX 0.36411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10393.2 LOAD: AVG 0.332384 MAX 0.36411 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10393.2 LOAD: AVG 0.332384 MAX 0.351618 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10393.2 LDB: =============== DONE WITH MIGRATION ================ 10393.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39759500 429.631 -68.1057 -210.992 -68.1057 170.107 -342.864 -210.992 -342.864 216.768 GPRESSURE: 39759500 459.711 -177.347 -180.233 -62.689 151.484 -189.803 -215.344 -320.261 265.676 PRESSAVG: 39759500 50.5587 26.7147 5.01839 26.7147 8.1069 30.5487 5.01839 30.5487 3.09874 GPRESSAVG: 39759500 48.4595 27.0122 3.47148 26.8486 8.47394 31.7201 4.64212 30.7399 3.60554 TIMING: 39759500 CPU: 10392.6, 0.00972743/step Wall: 10392.6, 0.00972743/step, 27.6705 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39759500 1911.9093 10475.6986 6914.7751 83.9292 -81774.9221 609.9223 0.0000 0.0000 24432.9143 -37345.7734 310.4967 -61778.6877 -37166.0754 310.1205 272.1688 292.2904 349348.1904 20.5881 20.1796 PRESSURE: 39760000 -565.456 164.605 -0.739876 164.605 -252.733 -187.651 -0.739876 -187.651 -481.416 GPRESSURE: 39760000 -520.485 99.147 -70.0159 -73.0462 -311.995 -328.922 24.6994 -92.5613 -472.335 PRESSAVG: 39760000 26.6762 34.1735 -28.81 34.1735 3.27631 -88.5734 -28.81 -88.5734 -9.3067 GPRESSAVG: 39760000 24.6726 34.125 -28.8558 34.2729 5.44235 -90.8164 -28.065 -90.3848 -8.67283 TIMING: 39760000 CPU: 10397.5, 0.00969172/step Wall: 10397.5, 0.00969173/step, 27.5676 hours remaining, 3878.378906 MB of memory 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 1897.4240 10569.6482 6846.5149 98.4995 -81531.9888 524.8067 0.0000 0.0000 24438.6041 -37156.4913 310.5690 -61595.0954 -36979.1564 309.5780 -433.2018 -434.9382 349206.1836 6.8819 7.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39760000 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: 39760500 144.571 -152.698 -66.6167 -152.698 -0.897125 205.039 -66.6167 205.039 789.799 GPRESSURE: 39760500 311.423 -230.954 -99.3858 -54.5616 22.5984 270.362 37.346 283.624 611.639 PRESSAVG: 39760500 22.6295 7.13456 -5.7207 7.13456 -43.5754 61.0229 -5.7207 61.0229 14.1787 GPRESSAVG: 39760500 21.9358 4.45493 -6.03396 5.99298 -44.2886 60.4201 -6.88469 61.9611 13.2379 TIMING: 39760500 CPU: 10402.3, 0.00979288/step Wall: 10402.3, 0.00979288/step, 27.8539 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39760500 1901.0484 10497.5376 6859.8664 83.9549 -81526.1070 670.0219 0.0000 0.0000 24463.2673 -37050.4104 310.8824 -61513.6777 -36877.3227 310.9882 311.1578 315.2203 349450.6687 -2.2557 -3.0383 LDB: ============= START OF LOAD BALANCING ============== 10408.4 LDB: ============== END OF LOAD BALANCING =============== 10408.4 LDB: =============== DONE WITH MIGRATION ================ 10408.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10408.8 LDB: Largest compute 78 load 0.042897 is 13.0% of average load 0.329723 LDB: Average compute 0.012521 is 3.8% of average load 0.329723 LDB: TIME 10408.8 LOAD: AVG 0.329723 MAX 0.361944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10408.8 LOAD: AVG 0.329723 MAX 0.361944 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10408.8 LOAD: AVG 0.329723 MAX 0.349352 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10408.8 LDB: =============== DONE WITH MIGRATION ================ 10408.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39761000 92.5403 -228.677 -102.192 -228.677 401.646 -136.04 -102.192 -136.04 -156.152 GPRESSURE: 39761000 237.851 -39.7312 -301.018 -328.304 334.799 -28.595 -99.725 -219.944 -181.157 PRESSAVG: 39761000 22.6085 20.9053 -25.433 20.9053 -35.7319 30.1669 -25.433 30.1669 10.5048 GPRESSAVG: 39761000 21.6537 21.9695 -23.6938 20.2257 -34.7573 29.2737 -26.4886 27.8918 10.0325 TIMING: 39761000 CPU: 10407.2, 0.0098009/step Wall: 10407.2, 0.0098009/step, 27.8754 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39761000 1916.3126 10708.3734 6836.5268 95.6871 -81506.0910 598.4160 0.0000 0.0000 24369.9759 -36980.7992 309.6968 -61350.7751 -36803.6690 312.0516 112.6782 130.4976 349991.8739 -0.8729 -1.0237 PRESSURE: 39761500 -581.008 -73.9702 28.6717 -73.9702 -160.533 114.379 28.6717 114.379 186.419 GPRESSURE: 39761500 -583.496 -8.84546 83.43 -45.7459 -52.7787 71.8735 -71.4574 279.691 161.574 PRESSAVG: 39761500 -21.3547 20.7755 0.0796408 20.7755 31.3422 -8.17245 0.0796408 -8.17245 0.416041 GPRESSAVG: 39761500 -20.5525 21.3474 0.61172 22.9016 31.685 -8.39738 1.08318 -7.96228 0.652235 TIMING: 39761500 CPU: 10412.1, 0.00976663/step Wall: 10412.1, 0.00976663/step, 27.7766 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39761500 1952.2055 10499.0275 6839.0604 88.1521 -81380.7007 506.5852 0.0000 0.0000 24455.4880 -37040.1820 310.7835 -61495.6700 -36866.9687 311.5685 -185.0410 -158.2335 349629.7436 3.4678 3.9282 PRESSURE: 39762000 -576.41 -3.97949 -171.036 -3.97949 -21.8484 -1.03751 -171.036 -1.03751 -419.165 GPRESSURE: 39762000 -572.13 -58.346 -150.615 64.6773 -2.19552 107.001 33.7414 -17.3243 -374.859 PRESSAVG: 39762000 -35.6286 20.4065 38.5683 20.4065 42.8688 18.1186 38.5683 18.1186 -16.2771 GPRESSAVG: 39762000 -37.1944 21.0869 38.7186 17.6889 43.3288 19.0013 39.8234 18.2339 -15.7064 TIMING: 39762000 CPU: 10417, 0.00972643/step Wall: 10417, 0.00972643/step, 27.6609 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39762000 1960.0856 10468.8447 6848.3714 89.0924 -81310.1270 513.4981 0.0000 0.0000 24270.0743 -37160.1606 308.4273 -61430.2349 -36984.2497 310.4708 -339.1410 -316.3951 350384.7441 -3.0123 -3.1907 PRESSURE: 39762500 -653.169 -7.66446 -248.417 -7.66446 -101.761 -196.132 -248.417 -196.132 -210.841 GPRESSURE: 39762500 -527.826 136.875 -399.153 42.0775 -137.041 -180.101 -81.4209 -165.172 -188.387 PRESSAVG: 39762500 13.8433 49.0238 -25.7961 49.0238 -8.76558 -1.53428 -25.7961 -1.53428 31.5454 GPRESSAVG: 39762500 16.957 47.9257 -26.4106 48.9693 -8.57751 -0.623365 -26.6397 -0.618556 31.3696 TIMING: 39762500 CPU: 10421.8, 0.00971113/step Wall: 10421.8, 0.00971112/step, 27.616 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39762500 1853.3186 10500.1526 6888.0141 108.1740 -81693.4225 640.8947 0.0000 0.0000 24374.4990 -37328.3695 309.7543 -61702.8685 -37150.8475 310.5334 -321.9237 -284.4179 350036.1668 12.2077 13.2497 LDB: ============= START OF LOAD BALANCING ============== 10424 LDB: ============== END OF LOAD BALANCING =============== 10424 LDB: =============== DONE WITH MIGRATION ================ 10424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10424.4 LDB: Largest compute 78 load 0.043290 is 13.1% of average load 0.330127 LDB: Average compute 0.012525 is 3.8% of average load 0.330127 LDB: TIME 10424.4 LOAD: AVG 0.330127 MAX 0.361597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10424.4 LOAD: AVG 0.330127 MAX 0.361597 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10424.4 LOAD: AVG 0.330127 MAX 0.349533 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10424.4 LDB: =============== DONE WITH MIGRATION ================ 10424.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39763000 -188.826 145.74 -132.791 145.74 -346.631 -119.801 -132.791 -119.801 -229.108 GPRESSURE: 39763000 -211.128 170.638 132.498 167.779 -322.75 -227.857 -109.328 -105.576 -174.602 PRESSAVG: 39763000 -17.0405 -8.69758 -42.9278 -8.69758 46.3915 -20.0352 -42.9278 -20.0352 -25.2455 GPRESSAVG: 39763000 -18.2853 -8.27976 -43.0479 -8.20029 47.0486 -19.5715 -44.1982 -19.7898 -22.0839 TIMING: 39763000 CPU: 10426.7, 0.00974445/step Wall: 10426.7, 0.00974445/step, 27.7094 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39763000 1951.4479 10457.4847 6918.0171 84.8235 -81510.0408 584.0860 0.0000 0.0000 24189.3763 -37324.8053 307.4017 -61514.1816 -37167.4498 308.9921 -254.8551 -236.1601 350522.5057 1.3685 2.2265 PRESSURE: 39763500 48.4795 -4.71153 199.035 -4.71153 -27.2731 -176.385 199.035 -176.385 -140.306 GPRESSURE: 39763500 66.7274 -9.45145 263.631 75.4494 83.1477 -181.245 188.996 -199.429 -248.529 PRESSAVG: 39763500 58.3359 8.56872 -21.5593 8.56872 -56.6627 -14.687 -21.5593 -14.687 -1.19715 GPRESSAVG: 39763500 60.6345 7.22729 -22.6569 7.9069 -57.2154 -15.2115 -20.5274 -13.6054 -2.96282 TIMING: 39763500 CPU: 10431.6, 0.00977598/step Wall: 10431.6, 0.00977598/step, 27.7977 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39763500 1889.0475 10525.0388 6895.2784 101.2792 -81711.6829 904.2569 0.0000 0.0000 24382.8762 -37013.9059 309.8608 -61396.7821 -36835.9752 309.9571 -39.6997 -32.8848 350805.7184 0.1587 0.1521 PRESSURE: 39764000 455.352 -44.5476 -35.2331 -44.5476 -654.715 -120.566 -35.2331 -120.566 -38.243 GPRESSURE: 39764000 314.503 -97.3061 50.7886 -63.0217 -479.063 -67.9876 165.486 -131.065 -14.3236 PRESSAVG: 39764000 -5.95482 40.8178 -0.993873 40.8178 27.023 0.0918755 -0.993873 0.0918755 5.44972 GPRESSAVG: 39764000 -5.42023 40.6481 -2.92021 42.6097 28.5953 2.83546 -3.80648 -0.843209 5.72058 TIMING: 39764000 CPU: 10436.5, 0.00978332/step Wall: 10436.5, 0.00978332/step, 27.8173 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39764000 1864.9630 10508.3146 6879.6392 90.3016 -81162.2449 542.3682 0.0000 0.0000 24304.1881 -36972.4702 308.8608 -61276.6583 -36795.8178 310.0133 -79.2022 -59.6278 351111.1714 8.8393 9.6319 LDB: ============= START OF LOAD BALANCING ============== 10439.7 LDB: ============== END OF LOAD BALANCING =============== 10439.7 LDB: =============== DONE WITH MIGRATION ================ 10439.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10440.1 LDB: Largest compute 78 load 0.044704 is 13.5% of average load 0.331217 LDB: Average compute 0.012471 is 3.8% of average load 0.331217 LDB: TIME 10440.1 LOAD: AVG 0.331217 MAX 0.357199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10440.1 LOAD: AVG 0.331217 MAX 0.357199 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10440.1 LOAD: AVG 0.331217 MAX 0.349827 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10440.1 LDB: =============== DONE WITH MIGRATION ================ 10440.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39764500 53.1113 94.5886 225.437 94.5886 -138.079 441.762 225.437 441.762 488.847 GPRESSURE: 39764500 70.3408 260.752 186.177 78.0182 -86.92 509.853 460.133 77.3975 403.596 PRESSAVG: 39764500 -0.22777 40.9151 92.6093 40.9151 16.9426 8.31427 92.6093 8.31427 17.7287 GPRESSAVG: 39764500 -1.1236 43.0119 91.8239 38.766 17.2653 8.54128 93.1147 8.50477 17.1181 TIMING: 39764500 CPU: 10441.4, 0.00977079/step Wall: 10441.4, 0.00977078/step, 27.7802 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39764500 1878.4668 10601.8461 6849.0973 87.0191 -81505.8673 622.2147 0.0000 0.0000 24567.1480 -36900.0754 312.2025 -61467.2233 -36721.6436 311.4749 134.6266 129.0056 349135.2234 11.4812 11.0866 PRESSURE: 39765000 -149.511 135.781 -112.074 135.781 76.8309 -119.117 -112.074 -119.117 -338.103 GPRESSURE: 39765000 -115.011 76.9844 43.7767 323.573 -39.7392 -38.5052 -107.333 -194.32 -267.148 PRESSAVG: 39765000 37.75 18.0335 -13.5339 18.0335 18.7455 26.2164 -13.5339 26.2164 -1.80779 GPRESSAVG: 39765000 37.0406 17.6658 -11.5886 19.87 16.8505 25.049 -14.5757 26.0006 -1.8144 TIMING: 39765000 CPU: 10446.3, 0.00986586/step Wall: 10446.3, 0.00986586/step, 28.0492 hours remaining, 3878.378906 MB of memory 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 1938.3258 10494.6783 6825.5323 87.8045 -81114.9589 473.7382 0.0000 0.0000 24681.5623 -36613.3174 313.6565 -61294.8798 -36446.0684 311.5780 -136.9277 -140.6326 351011.1009 18.2292 17.3589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39765000 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: 39765500 454.187 -90.553 -174.003 -90.553 191.998 86.7357 -174.003 86.7357 -223.655 GPRESSURE: 39765500 415.497 52.5847 6.906 83.0357 231.112 199.413 -96.1179 309.051 -168.284 PRESSAVG: 39765500 -17.6603 75.1725 19.5114 75.1725 52.8019 38.4397 19.5114 38.4397 -8.61936 GPRESSAVG: 39765500 -18.8173 75.6503 18.8237 75.9173 54.6861 37.8879 19.1198 40.0866 -7.15982 TIMING: 39765500 CPU: 10451.2, 0.00975642/step Wall: 10451.2, 0.00975642/step, 27.7367 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39765500 1900.3736 10438.1560 6804.6719 94.1859 -81302.4941 601.4460 0.0000 0.0000 24363.6704 -37099.9903 309.6167 -61463.6607 -36920.7776 311.5045 140.8435 159.4420 350105.3899 8.8407 9.5697 LDB: ============= START OF LOAD BALANCING ============== 10455.3 LDB: ============== END OF LOAD BALANCING =============== 10455.3 LDB: =============== DONE WITH MIGRATION ================ 10455.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10455.7 LDB: Largest compute 78 load 0.048587 is 14.7% of average load 0.330809 LDB: Average compute 0.012497 is 3.8% of average load 0.330809 LDB: TIME 10455.7 LOAD: AVG 0.330809 MAX 0.353822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10455.7 LOAD: AVG 0.330809 MAX 0.353822 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10455.7 LOAD: AVG 0.330809 MAX 0.350322 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10455.7 LDB: =============== DONE WITH MIGRATION ================ 10455.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39766000 -225.107 -27.4269 660.494 -27.4269 -138.471 493.364 660.494 493.364 -455.751 GPRESSURE: 39766000 -378.349 22.3639 790.808 -32.9458 -212.442 465.101 529.35 334.634 -166.581 PRESSAVG: 39766000 -1.44072 18.6143 19.6757 18.6143 -25.7996 53.2499 19.6757 53.2499 -9.65866 GPRESSAVG: 39766000 -3.03315 19.3134 20.7205 17.7747 -26.9629 53.6365 18.5979 52.6152 -9.26865 TIMING: 39766000 CPU: 10456.1, 0.00977431/step Wall: 10456.1, 0.00977431/step, 27.7862 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39766000 1866.7442 10377.7503 6779.2370 93.1133 -81542.6332 560.8781 0.0000 0.0000 24450.8500 -37414.0602 310.7246 -61864.9102 -37234.0091 309.4777 -273.1097 -252.4572 350160.5152 -12.2997 -13.0882 PRESSURE: 39766500 -400.595 289.305 306.752 289.305 -550.745 186.394 306.752 186.394 142.59 GPRESSURE: 39766500 -397.81 319.495 470.286 177.671 -630.169 137.555 98.6324 53.7516 251.843 PRESSAVG: 39766500 35.4608 9.58413 -4.73503 9.58413 25.229 4.31055 -4.73503 4.31055 27.3362 GPRESSAVG: 39766500 36.2481 11.057 -6.22322 10.7768 25.3802 4.19521 -3.25299 5.50799 26.618 TIMING: 39766500 CPU: 10461, 0.00973777/step Wall: 10461, 0.00973777/step, 27.681 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39766500 1893.9611 10491.5427 6821.1736 93.2810 -81326.1478 449.1031 0.0000 0.0000 24423.1270 -37153.9593 310.3723 -61577.0863 -36979.2088 309.9315 -269.5835 -258.7120 350515.2365 29.3420 29.4155 PRESSURE: 39767000 371.362 26.4807 67.4381 26.4807 226.641 -162.669 67.4381 -162.669 -241.506 GPRESSURE: 39767000 288.174 70.1595 0.964633 -108.87 268.465 -86.5833 -5.47773 -239.327 -108.046 PRESSAVG: 39767000 -38.5215 -17.3758 16.2044 -17.3758 16.4911 19.098 16.2044 19.098 -28.7954 GPRESSAVG: 39767000 -38.7167 -18.0688 16.0223 -17.8106 18.0839 18.4462 15.3321 20.7169 -30.6261 TIMING: 39767000 CPU: 10465.8, 0.00970505/step Wall: 10465.8, 0.00970505/step, 27.5866 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39767000 1926.6285 10325.5784 6797.4845 84.5806 -81452.2307 544.9541 0.0000 0.0000 24381.1817 -37391.8228 309.8392 -61773.0046 -37210.7738 309.9760 118.8323 149.5310 350092.5567 -16.9419 -17.0863 LDB: ============= START OF LOAD BALANCING ============== 10470.9 LDB: ============== END OF LOAD BALANCING =============== 10470.9 LDB: =============== DONE WITH MIGRATION ================ 10470.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10471.3 LDB: Largest compute 78 load 0.042083 is 12.8% of average load 0.329493 LDB: Average compute 0.012451 is 3.8% of average load 0.329493 LDB: TIME 10471.3 LOAD: AVG 0.329493 MAX 0.353504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10471.3 LOAD: AVG 0.329493 MAX 0.353504 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10471.3 LOAD: AVG 0.329493 MAX 0.348512 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10471.3 LDB: =============== DONE WITH MIGRATION ================ 10471.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39767500 71.3672 -93.1448 -135.892 -93.1448 364.189 -111.854 -135.892 -111.854 309.699 GPRESSURE: 39767500 107.783 -131.937 -151.609 -38.6251 303.238 -25.6859 -81.2835 -118.816 415.864 PRESSAVG: 39767500 -12.7708 -25.9923 -22.8979 -25.9923 -19.5239 -46.3877 -22.8979 -46.3877 -27.9103 GPRESSAVG: 39767500 -12.1047 -24.0542 -24.2134 -25.5765 -20.5744 -46.8452 -22.3511 -44.1888 -27.3984 TIMING: 39767500 CPU: 10470.7, 0.00982854/step Wall: 10470.7, 0.00982854/step, 27.9363 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39767500 1931.2352 10455.1850 6877.7981 90.3600 -81621.7387 785.5244 0.0000 0.0000 24329.8793 -37151.7568 309.1873 -61481.6361 -36980.6856 309.5128 248.4183 275.6283 350042.6537 -20.0683 -20.0258 PRESSURE: 39768000 603.17 -82.4514 -237.533 -82.4514 15.8226 215.162 -237.533 215.162 -8.70992 GPRESSURE: 39768000 599.764 -12.9204 -429.1 -200.038 198.229 385.888 -53.0997 199.276 -122.793 PRESSAVG: 39768000 18.6237 11.6367 -101.338 11.6367 26.1903 13.2492 -101.338 13.2492 26.1755 GPRESSAVG: 39768000 18.7663 11.6978 -102.129 12.3029 29.3753 10.991 -100.409 11.5977 26.2557 TIMING: 39768000 CPU: 10475.6, 0.00975179/step Wall: 10475.6, 0.00975179/step, 27.7168 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39768000 1859.0508 10551.5815 6864.6621 92.9040 -81617.0913 618.6934 0.0000 0.0000 24336.8266 -37293.3727 309.2756 -61630.1994 -37108.0358 310.7522 203.4275 225.0668 349713.1699 23.6631 24.7991 PRESSURE: 39768500 375.144 23.1188 40.8898 23.1188 242.142 -62.4753 40.8898 -62.4753 -116.765 GPRESSURE: 39768500 262.144 10.2805 -17.2745 -19.7896 319.375 131.767 43.4216 -113.001 -15.3161 PRESSAVG: 39768500 44.7997 -1.81327 9.52469 -1.81327 56.5379 1.0985 9.52469 1.0985 -16.1691 GPRESSAVG: 39768500 42.23 -1.41284 11.3985 -0.880524 56.7763 2.45175 6.68084 0.321111 -15.2548 TIMING: 39768500 CPU: 10480.5, 0.00976054/step Wall: 10480.5, 0.00976054/step, 27.7403 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39768500 1891.6955 10270.8051 6871.9901 97.8740 -81584.3820 684.2277 0.0000 0.0000 24521.1189 -37246.6706 311.6176 -61767.7895 -37070.4693 309.8484 166.8405 188.7343 349822.2015 28.3895 27.9172 LDB: ============= START OF LOAD BALANCING ============== 10486.6 LDB: ============== END OF LOAD BALANCING =============== 10486.6 LDB: =============== DONE WITH MIGRATION ================ 10486.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10487 LDB: Largest compute 109 load 0.043539 is 13.2% of average load 0.330782 LDB: Average compute 0.012471 is 3.8% of average load 0.330782 LDB: TIME 10487 LOAD: AVG 0.330782 MAX 0.361532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10487 LOAD: AVG 0.330782 MAX 0.361532 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10487 LOAD: AVG 0.330782 MAX 0.350313 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10487 LDB: =============== DONE WITH MIGRATION ================ 10487 Info: useSync: 1 useProxySync: 0 PRESSURE: 39769000 -346.101 123.74 -388.327 123.74 322.596 -22.7364 -388.327 -22.7364 294.518 GPRESSURE: 39769000 -319.194 84.0944 -291.35 164.462 357.212 -30.9256 -201.722 -180.766 260.615 PRESSAVG: 39769000 -10.8679 26.3609 -43.4583 26.3609 -19.9694 30.849 -43.4583 30.849 14.8465 GPRESSAVG: 39769000 -11.0405 25.5468 -44.9643 25.8819 -19.1129 29.8464 -42.5044 31.5563 13.833 TIMING: 39769000 CPU: 10485.4, 0.00978678/step Wall: 10485.4, 0.00978678/step, 27.8135 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39769000 1902.2481 10533.4790 6876.0716 89.2295 -81688.9711 706.6604 0.0000 0.0000 24451.7954 -37129.4871 310.7366 -61581.2826 -36956.6550 310.0616 90.3380 99.5444 349715.8707 -5.3303 -5.4401 PRESSURE: 39769500 -156.389 14.6489 -114.927 14.6489 -0.599928 14.3769 -114.927 14.3769 135.478 GPRESSURE: 39769500 -190.308 -58.2688 -137.769 135.468 206.482 43.3198 5.59927 26.1347 80.6839 PRESSAVG: 39769500 34.6064 -3.01944 0.813774 -3.01944 8.06699 31.2077 0.813774 31.2077 -25.0452 GPRESSAVG: 39769500 36.0628 -3.09177 0.634996 -1.73519 9.17013 34.0272 1.02186 29.518 -26.5743 TIMING: 39769500 CPU: 10490.2, 0.00975105/step Wall: 10490.2, 0.00975105/step, 27.7106 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39769500 1920.1349 10373.6999 6934.2980 102.2554 -81791.9253 938.7362 0.0000 0.0000 24385.3645 -37137.4365 309.8924 -61522.8010 -36957.7133 310.4131 -7.1702 32.2860 349854.9361 5.8761 6.2195 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 249.186 24.9953 241.865 24.9953 -448.21 -56.4354 241.865 -56.4354 695.505 GPRESSURE: 39770000 349.841 17.6765 191.33 97.5236 -518.602 -149.02 174.712 -40.5751 731.835 PRESSAVG: 39770000 -22.8673 -51.4514 29.0296 -51.4514 22.9793 28.2204 29.0296 28.2204 -6.9776 GPRESSAVG: 39770000 -21.7622 -50.5877 30.1321 -51.6371 21.843 25.135 28.7304 31.7871 -6.86745 TIMING: 39770000 CPU: 10495.2, 0.0098226/step Wall: 10495.2, 0.0098226/step, 27.9125 hours remaining, 3878.378906 MB of memory 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 1870.1489 10438.3951 6839.0365 73.9054 -81437.6748 629.3366 0.0000 0.0000 24584.3735 -37002.4788 312.4214 -61586.8523 -36817.5571 309.9941 165.4939 187.6913 351137.5274 -2.2885 -2.2622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39770000 PRESSURE: 39770500 -231.354 281.469 -174.228 281.469 -0.210416 209.536 -174.228 209.536 -192.477 GPRESSURE: 39770500 -200.432 249.091 -314.886 34.9458 35.5208 191.586 -63.7923 153.277 -194.718 PRESSAVG: 39770500 -42.9427 15.2632 26.2242 15.2632 -1.07103 -26.3074 26.2242 -26.3074 10.982 GPRESSAVG: 39770500 -44.9027 13.5664 25.5653 18.316 -0.818199 -27.149 27.6294 -27.492 9.33578 TIMING: 39770500 CPU: 10500.1, 0.00978507/step Wall: 10500.1, 0.00978507/step, 27.8046 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39770500 1904.5555 10509.2776 6868.5290 95.4191 -81477.9444 875.3439 0.0000 0.0000 24132.8741 -37091.9453 306.6837 -61224.8194 -36921.3782 310.2868 -141.3472 -119.8763 351554.6812 -11.0106 -12.1284 LDB: ============= START OF LOAD BALANCING ============== 10502.2 LDB: ============== END OF LOAD BALANCING =============== 10502.2 LDB: =============== DONE WITH MIGRATION ================ 10502.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10502.6 LDB: Largest compute 78 load 0.045746 is 13.9% of average load 0.329362 LDB: Average compute 0.012446 is 3.8% of average load 0.329362 LDB: TIME 10502.6 LOAD: AVG 0.329362 MAX 0.366876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10502.6 LOAD: AVG 0.329362 MAX 0.366876 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10502.6 LOAD: AVG 0.329362 MAX 0.348038 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10502.6 LDB: =============== DONE WITH MIGRATION ================ 10502.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39771000 -349.815 231.054 149.207 231.054 -114.042 218.836 149.207 218.836 -187.615 GPRESSURE: 39771000 -414.051 232.764 262.301 283.366 -126.177 133.461 -31.5918 101.31 -80.7976 PRESSAVG: 39771000 7.87738 -61.1288 13.1902 -61.1288 -2.92476 -10.9571 13.1902 -10.9571 4.08849 GPRESSAVG: 39771000 5.88318 -58.248 12.8151 -62.0346 -1.66525 -12.6826 11.5087 -8.00047 4.94762 TIMING: 39771000 CPU: 10504.9, 0.00978351/step Wall: 10504.9, 0.00978351/step, 27.7988 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39771000 1912.8627 10384.6460 6860.3711 99.1963 -81353.3752 661.7905 0.0000 0.0000 24366.2038 -37068.3049 309.6489 -61434.5087 -36896.0348 310.3878 -217.1572 -207.0085 350599.2151 3.0137 3.0552 PRESSURE: 39771500 -237.943 105.574 -36.9263 105.574 -335.628 -450.778 -36.9263 -450.778 -8.09727 GPRESSURE: 39771500 -202.804 152.391 -24.0067 0.905536 -191.917 -370.704 41.0247 -434.952 -140.706 PRESSAVG: 39771500 21.8204 -1.98125 21.1406 -1.98125 -44.4048 -50.9153 21.1406 -50.9153 -20.8944 GPRESSAVG: 39771500 20.2227 -3.16064 22.0814 -5.33646 -44.5515 -49.7684 20.5909 -51.6453 -19.2425 TIMING: 39771500 CPU: 10509.8, 0.00972985/step Wall: 10509.8, 0.00972985/step, 27.6449 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39771500 1874.3778 10410.8259 6847.3209 91.0653 -81407.8016 620.8540 0.0000 0.0000 24361.1360 -37202.2218 309.5845 -61563.3578 -37030.0501 309.7312 -193.8892 -178.4756 350789.5135 -14.4929 -14.5238 PRESSURE: 39772000 386.629 -108.55 181.672 -108.55 -255.899 -55.6271 181.672 -55.6271 208.504 GPRESSURE: 39772000 271.974 -81.0829 121.548 -100.063 -146.762 51.5971 220.515 -290.25 305.961 PRESSAVG: 39772000 26.7333 -36.1003 -42.8836 -36.1003 9.53078 -11.6175 -42.8836 -11.6175 -4.81214 GPRESSAVG: 39772000 26.4486 -34.0824 -43.4257 -33.1251 10.7239 -11.3738 -42.8167 -10.3313 -5.44999 TIMING: 39772000 CPU: 10514.7, 0.00971823/step Wall: 10514.7, 0.00971823/step, 27.6106 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39772000 1943.1921 10536.0455 6867.1661 95.8487 -81412.3431 752.5317 0.0000 0.0000 24259.5597 -36957.9993 308.2936 -61217.5590 -36794.1190 310.1719 113.0780 143.7244 349942.6223 10.4840 10.5742 LDB: ============= START OF LOAD BALANCING ============== 10517.8 LDB: ============== END OF LOAD BALANCING =============== 10517.8 LDB: =============== DONE WITH MIGRATION ================ 10517.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10518.2 LDB: Largest compute 78 load 0.047660 is 14.4% of average load 0.330574 LDB: Average compute 0.012482 is 3.8% of average load 0.330574 LDB: TIME 10518.2 LOAD: AVG 0.330574 MAX 0.354387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10518.2 LOAD: AVG 0.330574 MAX 0.354387 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10518.2 LOAD: AVG 0.330574 MAX 0.348922 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10518.2 LDB: =============== DONE WITH MIGRATION ================ 10518.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39772500 -167.692 161.911 183.353 161.911 -390.098 -185.732 183.353 -185.732 102.91 GPRESSURE: 39772500 -177.415 -49.9824 220.871 142.846 -297.488 -78.2445 302.379 -48.6088 74.2121 PRESSAVG: 39772500 -35.317 74.6928 -51.1618 74.6928 16.6134 -20.3052 -51.1618 -20.3052 -16.8973 GPRESSAVG: 39772500 -34.1977 73.2217 -50.3804 75.5709 15.1306 -20.2665 -51.9403 -20.2958 -17.4877 TIMING: 39772500 CPU: 10519.5, 0.00974622/step Wall: 10519.5, 0.00974622/step, 27.6887 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39772500 1903.7985 10534.3187 6859.4454 83.2586 -81508.9448 766.2710 0.0000 0.0000 24522.0622 -36839.7903 311.6296 -61361.8525 -36665.0196 310.6208 -151.6263 -133.5638 351061.8715 -11.8669 -12.1850 PRESSURE: 39773000 592.53 -241.244 258.849 -241.244 259.871 -272.978 258.849 -272.978 -59.4104 GPRESSURE: 39773000 397.325 -208.658 260.94 -327.573 335.108 -526.888 259.162 -146.557 85.6826 PRESSAVG: 39773000 -12.0156 -17.0622 -20.7791 -17.0622 20.3604 -8.25017 -20.7791 -8.25017 3.49602 GPRESSAVG: 39773000 -12.55 -17.3514 -20.4523 -17.2611 18.579 -8.66481 -20.5176 -7.15472 3.52938 TIMING: 39773000 CPU: 10524.4, 0.00972554/step Wall: 10524.4, 0.00972554/step, 27.6286 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39773000 1926.2429 10557.1372 6896.1844 90.5857 -81490.2379 766.2201 0.0000 0.0000 24328.9610 -36924.9065 309.1756 -61253.8675 -36757.2029 310.8975 264.3300 272.7053 349518.5488 3.9469 3.1861 PRESSURE: 39773500 -311.608 -373.818 561.874 -373.818 -668.718 240.578 561.874 240.578 -509.908 GPRESSURE: 39773500 -368.917 -357.063 530.999 -200.586 -587.542 262.786 324.941 284.256 -455.596 PRESSAVG: 39773500 -12.2741 38.4051 31.1854 38.4051 -15.5318 37.9193 31.1854 37.9193 22.5108 GPRESSAVG: 39773500 -12.8974 40.3323 30.868 38.8589 -14.7604 38.397 28.6958 38.527 22.6351 TIMING: 39773500 CPU: 10529.3, 0.00976786/step Wall: 10529.3, 0.00976786/step, 27.7475 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39773500 1972.8963 10447.7936 6805.1117 91.0576 -81424.0075 446.0843 0.0000 0.0000 24371.4493 -37289.6147 309.7155 -61661.0640 -37108.5321 309.6217 -496.7445 -470.6848 349486.4882 -1.7650 -1.6743 LDB: ============= START OF LOAD BALANCING ============== 10533.4 LDB: ============== END OF LOAD BALANCING =============== 10533.4 LDB: =============== DONE WITH MIGRATION ================ 10533.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10533.8 LDB: Largest compute 78 load 0.045000 is 13.6% of average load 0.331076 LDB: Average compute 0.012514 is 3.8% of average load 0.331076 LDB: TIME 10533.8 LOAD: AVG 0.331076 MAX 0.355996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10533.8 LOAD: AVG 0.331076 MAX 0.355996 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10533.8 LOAD: AVG 0.331076 MAX 0.350308 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10533.8 LDB: =============== DONE WITH MIGRATION ================ 10533.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39774000 -216.342 361.791 -40.9025 361.791 -109.487 -116.757 -40.9025 -116.757 -129.533 GPRESSURE: 39774000 -268.544 228.21 -54.5219 246.046 -120.988 -71.7072 27.5277 -121.886 2.73591 PRESSAVG: 39774000 14.1574 -33.6433 -19.0367 -33.6433 30.9567 6.05006 -19.0367 6.05006 12.9704 GPRESSAVG: 39774000 12.3356 -34.3764 -18.7716 -35.0373 31.991 5.59675 -16.745 4.93437 13.7289 TIMING: 39774000 CPU: 10534.2, 0.00978936/step Wall: 10534.2, 0.00978936/step, 27.8072 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39774000 1932.9594 10616.9737 6842.2571 85.8606 -81338.0368 518.3255 0.0000 0.0000 24278.0213 -37063.6391 308.5283 -61341.6604 -36900.8238 309.6274 -151.7870 -128.9319 350057.3130 19.3615 19.3519 PRESSURE: 39774500 -2.72567 237.211 168.064 237.211 -483.351 -54.4545 168.064 -54.4545 -639.938 GPRESSURE: 39774500 19.7307 134.694 230.518 -13.7467 -522.139 52.6653 205.419 -84.885 -592.409 PRESSAVG: 39774500 15.659 -43.6983 -36.4803 -43.6983 -31.7749 -57.3042 -36.4803 -57.3042 -5.24487 GPRESSAVG: 39774500 15.5236 -45.0665 -37.1307 -43.5587 -31.2744 -56.7074 -35.5072 -55.0007 -6.3468 TIMING: 39774500 CPU: 10539.1, 0.00977739/step Wall: 10539.1, 0.00977739/step, 27.7719 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39774500 1932.4149 10478.3952 6854.8742 90.1565 -81526.3317 658.0024 0.0000 0.0000 24302.8927 -37209.5959 308.8443 -61512.4886 -37031.4540 310.1148 -375.3381 -364.9390 349489.5260 -7.1203 -7.3659 PRESSURE: 39775000 -419.841 -304.581 34.729 -304.581 -94.7811 -6.44141 34.729 -6.44141 -140.509 GPRESSURE: 39775000 -370.101 -0.977303 -40.0215 -230.169 -62.326 -16.04 174.574 -101.299 -197.688 PRESSAVG: 39775000 -27.4214 -11.19 3.38325 -11.19 -20.0269 -49.5866 3.38325 -49.5866 -10.1632 GPRESSAVG: 39775000 -27.5971 -11.6774 3.88304 -11.5421 -21.3011 -49.8071 3.4165 -51.8891 -9.4735 TIMING: 39775000 CPU: 10544, 0.00977271/step Wall: 10544, 0.00977271/step, 27.7572 hours remaining, 3878.378906 MB of memory 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 1941.0589 10448.3439 6863.6892 85.5703 -81521.9935 547.4240 0.0000 0.0000 24212.8285 -37423.0787 307.6998 -61635.9073 -37252.3351 309.2504 -218.3772 -210.0384 350730.5853 -19.2038 -19.4572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39775000 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 LDB: ============= START OF LOAD BALANCING ============== 10549.2 LDB: ============== END OF LOAD BALANCING =============== 10549.2 LDB: =============== DONE WITH MIGRATION ================ 10549.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10549.6 LDB: Largest compute 2465 load 0.044393 is 13.5% of average load 0.329548 LDB: Average compute 0.012434 is 3.8% of average load 0.329548 LDB: TIME 10549.6 LOAD: AVG 0.329548 MAX 0.360035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10549.6 LOAD: AVG 0.329548 MAX 0.360035 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10549.6 LOAD: AVG 0.329548 MAX 0.348429 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10549.6 LDB: =============== DONE WITH MIGRATION ================ 10549.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39775500 -343.308 -267.713 123.35 -267.713 17.289 157.192 123.35 157.192 255.953 GPRESSURE: 39775500 -270.402 -234.893 120.22 -483.176 -33.5021 -31.574 252.763 155.031 284.687 PRESSAVG: 39775500 -3.17351 20.98 30.6788 20.98 24.1978 1.33813 30.6788 1.33813 1.52977 GPRESSAVG: 39775500 -3.4174 20.8163 29.7738 23.7658 23.6736 -0.888453 31.2145 1.07445 -0.223959 TIMING: 39775500 CPU: 10548.9, 0.00997235/step Wall: 10548.9, 0.00997235/step, 28.3229 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39775500 1946.5166 10436.4389 6868.8639 90.4551 -81636.8780 731.5367 0.0000 0.0000 24272.6555 -37290.4113 308.4601 -61563.0668 -37108.7092 308.8290 -23.3553 -6.4057 351637.3110 7.5180 6.6774 PRESSURE: 39776000 -26.6468 316.647 -227.901 316.647 -573.64 121.352 -227.901 121.352 320.788 GPRESSURE: 39776000 -48.8226 160.59 -73.1707 305.607 -549.609 52.0039 -114.635 23.7777 392.596 PRESSAVG: 39776000 85.5443 25.5977 10.9953 25.5977 -51.9877 -5.14516 10.9953 -5.14516 -3.29365 GPRESSAVG: 39776000 83.7472 27.1387 9.85813 24.1305 -52.6703 -3.62411 10.4296 -4.68051 -3.17914 TIMING: 39776000 CPU: 10553.8, 0.00974759/step Wall: 10553.8, 0.00974758/step, 27.6831 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39776000 1865.8158 10359.2934 6937.8004 86.4078 -81456.3142 629.0411 0.0000 0.0000 24421.2721 -37156.6836 310.3487 -61577.9557 -36981.4894 309.9445 -93.1664 -68.6121 351760.3460 10.0877 9.2992 PRESSURE: 39776500 92.3407 139.836 -335.969 139.836 -276.911 265.171 -335.969 265.171 -87.8616 GPRESSURE: 39776500 95.6242 151.731 -248.102 212.938 -284.244 315.318 -373.249 122.794 -56.8591 PRESSAVG: 39776500 -31.393 10.4009 7.40506 10.4009 -25.1345 -19.127 7.40506 -19.127 11.3677 GPRESSAVG: 39776500 -32.4109 9.97832 6.35114 9.72376 -22.8672 -17.0509 9.01383 -19.0748 10.0244 TIMING: 39776500 CPU: 10558.7, 0.0097736/step Wall: 10558.7, 0.0097736/step, 27.7557 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39776500 1919.6454 10512.0629 6884.1637 94.0935 -81133.3369 393.0647 0.0000 0.0000 24583.8761 -36746.4306 312.4151 -61330.3067 -36556.6681 310.8648 -90.8106 -81.8262 351385.0964 -15.0533 -15.0846 LDB: ============= START OF LOAD BALANCING ============== 10564.8 LDB: ============== END OF LOAD BALANCING =============== 10564.8 LDB: =============== DONE WITH MIGRATION ================ 10564.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10565.2 LDB: Largest compute 2465 load 0.045936 is 13.9% of average load 0.331478 LDB: Average compute 0.012459 is 3.8% of average load 0.331478 LDB: TIME 10565.2 LOAD: AVG 0.331478 MAX 0.361364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10565.2 LOAD: AVG 0.331478 MAX 0.361364 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10565.2 LOAD: AVG 0.331478 MAX 0.350877 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10565.2 LDB: =============== DONE WITH MIGRATION ================ 10565.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39777000 321.443 -110.214 162.968 -110.214 -871.999 60.8968 162.968 60.8968 -196.492 GPRESSURE: 39777000 334.076 -123.114 122.407 -80.6951 -765.919 143.36 159.063 -24.2965 -299.28 PRESSAVG: 39777000 -8.90319 -38.0543 54.6522 -38.0543 35.6117 -5.10796 54.6522 -5.10796 -39.0194 GPRESSAVG: 39777000 -11.0622 -36.6577 55.1981 -38.8385 35.7723 -5.7124 53.2955 -6.31605 -37.7078 TIMING: 39777000 CPU: 10563.6, 0.00978721/step Wall: 10563.6, 0.00978722/step, 27.793 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39777000 1915.4494 10571.1605 6905.0317 80.0802 -81621.4434 575.5324 0.0000 0.0000 24488.6989 -37085.4904 311.2056 -61574.1893 -36904.0030 310.9343 -249.0161 -243.7077 351167.7191 -4.1037 -4.3326 PRESSURE: 39777500 -51.3024 123.764 167.787 123.764 405.452 12.5405 167.787 12.5405 -34.3572 GPRESSURE: 39777500 64.3145 93.6298 252.798 159.953 343.732 43.8035 148.922 -57.4013 -74.2677 PRESSAVG: 39777500 53.2584 2.68369 35.8328 2.68369 -36.0634 -1.1288 35.8328 -1.1288 12.4795 GPRESSAVG: 39777500 52.1348 1.09372 34.8397 2.01016 -34.7079 -0.605771 36.0536 -1.62527 11.439 TIMING: 39777500 CPU: 10568.5, 0.00972277/step Wall: 10568.5, 0.00972277/step, 27.6086 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39777500 1839.7585 10426.4215 6874.0688 94.5640 -81513.9411 766.1857 0.0000 0.0000 24302.6895 -37210.2531 308.8417 -61512.9426 -37029.5260 310.2328 106.5976 111.2595 351410.5139 9.8915 9.6219 PRESSURE: 39778000 -69.6638 17.0247 19.3008 17.0247 -4.16704 -3.0516 19.3008 -3.0516 -379.375 GPRESSURE: 39778000 -31.8257 -2.07429 41.2651 14.508 -135.792 36.4799 36.7751 -134.548 -141.518 PRESSAVG: 39778000 -19.5975 9.19678 -18.9159 9.19678 12.3143 -30.6541 -18.9159 -30.6541 -7.62852 GPRESSAVG: 39778000 -19.7761 10.8136 -18.0393 7.2512 11.8181 -30.629 -20.6846 -31.3635 -8.88081 TIMING: 39778000 CPU: 10573.3, 0.00969996/step Wall: 10573.3, 0.00969996/step, 27.5425 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39778000 1865.2443 10392.0712 6928.6849 83.1463 -81064.3927 362.4501 0.0000 0.0000 24208.0000 -37224.7960 307.6384 -61432.7960 -37050.4622 309.3032 -151.0687 -103.0452 350748.0015 -4.9706 -5.6129 PRESSURE: 39778500 111.676 307.522 -237.52 307.522 -328.291 -104.79 -237.52 -104.79 -788.108 GPRESSURE: 39778500 -24.7931 315.5 -222.266 324.799 -108.971 -18.5953 -181.748 -192.566 -821.965 PRESSAVG: 39778500 -9.1674 66.0162 -14.8858 66.0162 32.1787 -51.3293 -14.8858 -51.3293 -11.8857 GPRESSAVG: 39778500 -9.95189 66.2215 -15.4115 67.4929 32.8614 -50.6399 -15.7025 -51.796 -12.006 TIMING: 39778500 CPU: 10578.2, 0.00968764/step Wall: 10578.2, 0.00968764/step, 27.5062 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39778500 1856.1352 10456.4638 6920.7986 93.2259 -81390.3477 564.9799 0.0000 0.0000 24323.1574 -37175.5869 309.1018 -61498.7443 -36996.5367 309.8486 -334.9077 -318.5766 351045.9664 3.7085 3.6345 LDB: ============= START OF LOAD BALANCING ============== 10580.3 LDB: ============== END OF LOAD BALANCING =============== 10580.3 LDB: =============== DONE WITH MIGRATION ================ 10580.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10580.7 LDB: Largest compute 2694 load 0.041874 is 12.7% of average load 0.330102 LDB: Average compute 0.012458 is 3.8% of average load 0.330102 LDB: TIME 10580.7 LOAD: AVG 0.330102 MAX 0.361235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10580.7 LOAD: AVG 0.330102 MAX 0.361235 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10580.7 LOAD: AVG 0.330102 MAX 0.349351 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10580.7 LDB: =============== DONE WITH MIGRATION ================ 10580.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39779000 -267.764 -34.1447 -214.958 -34.1447 -901.577 -341.599 -214.958 -341.599 -42.5375 GPRESSURE: 39779000 -55.9868 -125.897 -168.953 -73.2212 -861.852 -235.377 -100.453 -341.86 -145.113 PRESSAVG: 39779000 20.6294 69.567 22.9999 69.567 -21.2966 25.7587 22.9999 25.7587 -6.38821 GPRESSAVG: 39779000 21.3874 70.1339 24.0759 70.5617 -22.1758 28.9075 24.4931 27.5582 -7.5738 TIMING: 39779000 CPU: 10583, 0.00975472/step Wall: 10583, 0.00975472/step, 27.6953 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39779000 1839.9797 10329.0826 6921.5822 102.7322 -81236.9090 425.1670 0.0000 0.0000 24533.5040 -37084.8611 311.7750 -61618.3651 -36902.4835 309.6215 -403.9597 -354.3170 349331.2241 -2.3518 -2.7874 PRESSURE: 39779500 -744.631 -129.497 -52.7519 -129.497 -655.142 232.439 -52.7519 232.439 -385.426 GPRESSURE: 39779500 -538.331 -14.3368 -2.9449 -122.799 -789.891 214.212 -111.465 128.1 -336.641 PRESSAVG: 39779500 -55.3648 -25.6481 -11.8619 -25.6481 -13.1335 -10.5313 -11.8619 -10.5313 12.189 GPRESSAVG: 39779500 -57.2249 -25.3108 -12.242 -25.4856 -12.9658 -9.78079 -11.8919 -11.7499 11.2607 TIMING: 39779500 CPU: 10587.9, 0.0096752/step Wall: 10587.9, 0.0096752/step, 27.4682 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39779500 1879.4098 10423.4712 6896.8488 84.7934 -81015.0034 439.2708 0.0000 0.0000 24167.9422 -37123.2671 307.1294 -61291.2094 -36942.7506 309.6802 -595.0664 -554.9544 351304.9812 -18.7698 -19.6434 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 255.975 -90.9886 -217.202 -90.9886 227.114 117.443 -217.202 117.443 -79.8117 GPRESSURE: 39780000 234.284 -16.9877 -226.714 63.2543 215.347 24.4995 -313.732 70.3038 33.7793 PRESSAVG: 39780000 0.194551 -45.1359 -33.828 -45.1359 21.3588 -12.6718 -33.828 -12.6718 8.43798 GPRESSAVG: 39780000 2.73749 -44.0705 -33.632 -42.857 21.227 -12.5031 -32.8605 -11.5438 9.23343 TIMING: 39780000 CPU: 10592.7, 0.00974072/step Wall: 10592.7, 0.00974071/step, 27.6528 hours remaining, 3878.378906 MB of memory 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 1909.0783 10574.4723 6960.9448 97.8827 -81424.3611 716.6068 0.0000 0.0000 24259.2674 -36906.1089 308.2899 -61165.3763 -36734.8916 310.2159 134.4260 161.1369 350452.4348 9.9971 11.0660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39780000 LDB: ============= START OF LOAD BALANCING ============== 10595.9 LDB: ============== END OF LOAD BALANCING =============== 10595.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10595.9 LDB: ============= START OF LOAD BALANCING ============== 10596.3 LDB: Largest compute 2678 load 0.043752 is 13.3% of average load 0.329850 LDB: Average compute 0.012453 is 3.8% of average load 0.329850 LDB: TIME 10596.3 LOAD: AVG 0.32985 MAX 0.359145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10596.3 LOAD: AVG 0.32985 MAX 0.359145 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10596.3 LOAD: AVG 0.32985 MAX 0.349294 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10596.3 LDB: =============== DONE WITH MIGRATION ================ 10596.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39780500 547.509 51.0603 -87.6723 51.0604 276.644 247.016 -87.6723 247.016 309.664 GPRESSURE: 39780500 417.708 -33.8076 -37.8263 107.184 278.909 237.15 85.7179 142.054 527.1 PRESSAVG: 39780500 22.0149 -49.1726 -52.2355 -49.1726 -1.88705 5.82255 -52.2355 5.82255 26.5637 GPRESSAVG: 39780500 21.7959 -47.4741 -52.2109 -50.1392 -2.75813 5.34179 -50.0051 6.19326 26.6754 TIMING: 39780500 CPU: 10597.6, 0.00979792/step Wall: 10597.6, 0.00979792/step, 27.8138 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39780500 1892.7809 10361.2810 6955.4313 79.5162 -81547.8379 778.6976 0.0000 0.0000 24279.8746 -37200.2562 308.5518 -61480.1308 -37019.1356 309.6347 377.9393 407.9056 349368.7847 15.5638 15.2377 PRESSURE: 39781000 402.825 -82.2628 204.134 -82.2628 -305.118 146.859 204.134 146.859 -348.766 GPRESSURE: 39781000 223.846 -79.6891 199.254 13.1488 -108.741 98.8123 66.405 108.458 -302.937 PRESSAVG: 39781000 -30.9687 2.30798 -31.6608 2.30798 0.806146 2.6698 -31.6608 2.6698 -2.54398 GPRESSAVG: 39781000 -31.629 0.738485 -30.4101 3.37926 2.30848 4.09442 -34.3789 1.58092 -3.27851 TIMING: 39781000 CPU: 10602.5, 0.00971929/step Wall: 10602.5, 0.00971929/step, 27.5893 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39781000 1912.4168 10483.8152 6886.1843 96.6778 -81511.1260 673.7551 0.0000 0.0000 24464.0060 -36994.2708 310.8918 -61458.2768 -36818.8664 309.9795 -83.6860 -62.6105 349925.8321 -10.9022 -10.8663 PRESSURE: 39781500 360.63 -130.838 274.826 -130.838 334.964 -127.375 274.826 -127.375 404.856 GPRESSURE: 39781500 507.455 -97.9481 355.709 -101.834 243.646 -259.718 66.9815 -146.561 473.359 PRESSAVG: 39781500 5.96084 -0.859698 -28.8247 -0.859698 53.4098 35.6221 -28.8247 35.6221 33.9684 GPRESSAVG: 39781500 7.20641 -0.789333 -29.0205 1.71595 52.6292 34.1155 -26.7135 35.1559 34.9239 TIMING: 39781500 CPU: 10607.4, 0.00977788/step Wall: 10607.4, 0.00977788/step, 27.7543 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39781500 1927.0913 10508.5051 6802.5203 92.4657 -81832.8096 985.1804 0.0000 0.0000 24551.3995 -36965.6474 312.0024 -61517.0469 -36780.4073 310.7297 366.8165 408.1533 349858.7115 31.1130 31.5865 LDB: ============= START OF LOAD BALANCING ============== 10611.5 LDB: ============== END OF LOAD BALANCING =============== 10611.5 LDB: =============== DONE WITH MIGRATION ================ 10611.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10611.9 LDB: Largest compute 2463 load 0.043823 is 13.3% of average load 0.329783 LDB: Average compute 0.012448 is 3.8% of average load 0.329783 LDB: TIME 10611.9 LOAD: AVG 0.329783 MAX 0.365175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10611.9 LOAD: AVG 0.329783 MAX 0.365175 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10611.9 LOAD: AVG 0.329783 MAX 0.349176 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10611.9 LDB: =============== DONE WITH MIGRATION ================ 10611.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39782000 -432.874 -128.391 132.62 -128.391 -519.863 -220.35 132.62 -220.35 -100.361 GPRESSURE: 39782000 -536.042 -50.7941 20.9418 -64.5793 -463.529 -247.634 260.647 -114.513 -17.7506 PRESSAVG: 39782000 1.42237 5.73553 10.9988 5.73553 50.1499 3.09772 10.9988 3.09772 14.9867 GPRESSAVG: 39782000 2.70366 4.59759 10.4675 5.19551 49.9832 4.29978 12.4543 1.74445 14.5887 TIMING: 39782000 CPU: 10612.3, 0.00979808/step Wall: 10612.3, 0.00979808/step, 27.8102 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39782000 1923.8240 10458.3026 6905.6914 84.3148 -81544.8890 529.1799 0.0000 0.0000 24417.6030 -37225.9733 310.3021 -61643.5763 -37038.8194 310.8123 -351.0330 -339.1073 351011.9574 22.1863 22.4252 PRESSURE: 39782500 281.028 63.3132 113.945 63.3132 -164.03 -0.264922 113.945 -0.264922 144.756 GPRESSURE: 39782500 345.889 11.1601 47.0338 76.8566 -152.616 134.588 377.368 60.6948 119.269 PRESSAVG: 39782500 -17.3484 -24.3564 -0.5231 -24.3564 17.1906 58.9173 -0.5231 58.9173 -22.7293 GPRESSAVG: 39782500 -18.1015 -24.3878 0.138542 -25.1414 17.6356 58.9544 0.310323 61.0092 -22.18 TIMING: 39782500 CPU: 10617.1, 0.00967007/step Wall: 10617.1, 0.00967007/step, 27.4455 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39782500 1940.9962 10471.2666 6874.4082 83.4170 -81466.2068 719.9200 0.0000 0.0000 24153.5667 -37222.6320 306.9467 -61376.1987 -37035.1891 308.7496 87.2512 104.1804 351677.5030 -7.6290 -7.5486 PRESSURE: 39783000 189.811 319.756 23.4458 319.756 119.903 337.195 23.4458 337.195 416.198 GPRESSURE: 39783000 215.316 215.698 5.67283 113.044 188.147 377.718 77.0323 109.317 442.166 PRESSAVG: 39783000 52.8585 -30.1066 -9.69786 -30.1066 -1.52417 51.5404 -9.69786 51.5404 7.9638 GPRESSAVG: 39783000 52.4947 -29.0738 -9.98216 -31.3362 -0.192823 50.1406 -12.1851 51.9132 9.38149 TIMING: 39783000 CPU: 10621.9, 0.00965415/step Wall: 10621.9, 0.00965415/step, 27.399 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39783000 1936.1619 10551.4371 6830.7108 93.3869 -81789.0696 902.7909 0.0000 0.0000 24138.5179 -37336.0641 306.7554 -61474.5820 -37156.7940 309.1470 241.9706 281.8763 351016.0113 19.7660 20.5611 LDB: ============= START OF LOAD BALANCING ============== 10627 LDB: ============== END OF LOAD BALANCING =============== 10627 LDB: =============== DONE WITH MIGRATION ================ 10627 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10627.4 LDB: Largest compute 2463 load 0.042797 is 13.0% of average load 0.328879 LDB: Average compute 0.012445 is 3.8% of average load 0.328879 LDB: TIME 10627.4 LOAD: AVG 0.328879 MAX 0.35899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10627.4 LOAD: AVG 0.328879 MAX 0.35899 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10627.4 LOAD: AVG 0.328879 MAX 0.348346 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10627.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10627.4 PRESSURE: 39783500 262.316 78.8869 109.321 78.8869 -154.006 -102.484 109.321 -102.484 85.6393 GPRESSURE: 39783500 256.389 75.5604 89.6177 124.227 -181.248 -108.167 124.101 5.87633 180.879 PRESSAVG: 39783500 59.1354 -21.377 -7.15007 -21.377 -64.602 11.1655 -7.15007 11.1655 3.2824 GPRESSAVG: 39783500 59.7033 -18.2667 -7.72208 -22.8659 -63.1547 9.754 -6.98362 10.6429 3.69922 TIMING: 39783500 CPU: 10626.7, 0.00960388/step Wall: 10626.7, 0.00960387/step, 27.255 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39783500 1914.7361 10399.9912 6885.1067 93.5098 -81443.1247 643.0819 0.0000 0.0000 24440.4356 -37066.2634 310.5922 -61506.6990 -36891.5779 309.4246 64.6495 85.3401 351460.2668 -0.7281 0.0826 PRESSURE: 39784000 -31.751 552.96 -185.517 552.96 244.587 113.2 -185.517 113.2 -195.826 GPRESSURE: 39784000 183.87 579.357 -80.2202 522.769 120.1 10.3796 -296.726 191.461 -251.849 PRESSAVG: 39784000 -13.8146 -37.2838 13.9671 -37.2838 -11.4656 24.0154 13.9671 24.0154 -12.0597 GPRESSAVG: 39784000 -14.3406 -37.5765 14.7648 -37.6641 -13.3681 23.8849 14.9049 23.1252 -13.4116 TIMING: 39784000 CPU: 10631.6, 0.00965676/step Wall: 10631.6, 0.00965676/step, 27.4037 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39784000 1915.1765 10317.2272 6874.5269 85.8790 -81348.6916 624.2028 0.0000 0.0000 24239.9681 -37291.7112 308.0447 -61531.6793 -37100.0735 310.2561 5.6701 17.3737 351865.2440 -12.4466 -13.7068 PRESSURE: 39784500 240.142 86.5392 323.413 86.5392 315.288 -436.424 323.413 -436.424 -233.112 GPRESSURE: 39784500 271.301 60.9734 211.288 39.2319 492.69 -448.141 198.385 -244.745 -376.384 PRESSAVG: 39784500 -138.769 -3.97242 -56.0892 -3.97242 49.8093 27.4537 -56.0892 27.4537 -12.3854 GPRESSAVG: 39784500 -138.28 -4.02808 -55.2614 -3.82584 49.9228 26.7706 -56.2981 30.5887 -11.2986 TIMING: 39784500 CPU: 10636.5, 0.00978484/step Wall: 10636.5, 0.00978484/step, 27.7659 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39784500 1909.8256 10377.1556 6882.0497 87.9639 -81545.5641 802.4719 0.0000 0.0000 24280.0709 -37206.0264 308.5543 -61486.0973 -37029.5710 309.2298 107.4390 129.2025 351550.7808 -33.7815 -33.2186 LDB: ============= START OF LOAD BALANCING ============== 10642.6 LDB: ============== END OF LOAD BALANCING =============== 10642.6 LDB: =============== DONE WITH MIGRATION ================ 10642.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10643 LDB: Largest compute 2465 load 0.040496 is 12.2% of average load 0.331544 LDB: Average compute 0.012459 is 3.8% of average load 0.331544 LDB: TIME 10643 LOAD: AVG 0.331544 MAX 0.36327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10643 LOAD: AVG 0.331544 MAX 0.36327 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10643 LOAD: AVG 0.331544 MAX 0.350049 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10643 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10643 PRESSURE: 39785000 -45.5339 -238.736 182.262 -238.736 -110.889 -292.823 182.262 -292.823 29.3158 GPRESSURE: 39785000 -148.436 -130.556 -127.416 -266.838 16.3401 -287.322 16.8783 -277.941 60.2909 PRESSAVG: 39785000 47.689 3.55905 30.5063 3.55905 -53.9134 6.56351 30.5063 6.56351 -7.32458 GPRESSAVG: 39785000 47.9705 3.06436 30.6817 5.39204 -54.9939 4.25242 30 6.33572 -5.75005 TIMING: 39785000 CPU: 10641.4, 0.00981452/step Wall: 10641.4, 0.00981452/step, 27.8487 hours remaining, 3878.378906 MB of memory 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 1878.4972 10362.7870 6914.4431 84.3884 -81337.2018 582.1310 0.0000 0.0000 24043.0858 -37471.8693 305.5427 -61514.9551 -37289.9661 309.1530 -42.3690 -23.9351 350206.2532 -4.5163 -4.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39785000 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: 39785500 41.1968 95.8398 250.512 95.8398 449.539 60.9428 250.512 60.9428 599.566 GPRESSURE: 39785500 52.0439 167.787 422.197 59.6536 520.151 82.4025 152.313 88.4075 601.562 PRESSAVG: 39785500 5.50998 1.84832 27.5979 1.84832 -37.099 34.3973 27.5979 34.3973 -9.16967 GPRESSAVG: 39785500 5.60917 2.01019 28.9693 -0.170297 -35.703 34.0313 27.4463 35.4833 -9.31104 TIMING: 39785500 CPU: 10646.3, 0.00978546/step Wall: 10646.3, 0.00978546/step, 27.7649 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39785500 1951.7538 10333.5506 6948.9478 91.4298 -81570.7804 664.9090 0.0000 0.0000 24427.7728 -37152.4166 310.4313 -61580.1894 -36980.5774 308.5678 363.4338 391.2524 351094.7934 -13.5862 -13.1350 PRESSURE: 39786000 -153.691 -3.50531 95.9078 -3.50531 -208.494 -257.925 95.9078 -257.925 -398.195 GPRESSURE: 39786000 -230.617 -0.830318 66.3678 11.2447 -113.083 -159.638 56.6882 -182.91 -323.282 PRESSAVG: 39786000 48.699 -56.6796 43.0393 -56.6796 -25.1002 44.9987 43.0393 44.9987 20.3211 GPRESSAVG: 39786000 48.0763 -56.1297 43.3817 -56.7245 -25.5975 47.0427 43.7255 43.081 21.512 TIMING: 39786000 CPU: 10651.1, 0.00970646/step Wall: 10651.1, 0.00970646/step, 27.5394 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39786000 1955.5375 10435.7656 6865.7665 100.0450 -81733.2134 612.0244 0.0000 0.0000 24319.4170 -37444.6575 309.0543 -61764.0745 -37270.2492 309.1661 -253.4602 -222.3269 349178.5407 14.6400 14.6636 PRESSURE: 39786500 -381.178 -32.037 -190.057 -32.037 -263.235 -210.007 -190.057 -210.007 -202.372 GPRESSURE: 39786500 -338.065 -63.4142 -272.695 87.331 -338.582 -273.148 -87.417 -205.329 -103.656 PRESSAVG: 39786500 55.2443 -21.5572 -15.9344 -21.5572 -23.0421 -13.4554 -15.9344 -13.4554 7.51602 GPRESSAVG: 39786500 55.055 -23.9672 -15.6055 -20.2044 -23.3756 -14.6527 -14.4554 -11.6132 7.75098 TIMING: 39786500 CPU: 10656, 0.00979856/step Wall: 10656, 0.00979856/step, 27.7993 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39786500 1887.7869 10448.1265 6872.8287 96.0608 -81617.6438 679.3469 0.0000 0.0000 24240.5900 -37392.9040 308.0526 -61633.4940 -37214.8244 308.7269 -282.2616 -260.1011 351048.7435 13.2394 13.1434 LDB: ============= START OF LOAD BALANCING ============== 10658.2 LDB: ============== END OF LOAD BALANCING =============== 10658.2 LDB: =============== DONE WITH MIGRATION ================ 10658.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10658.6 LDB: Largest compute 232 load 0.038928 is 11.8% of average load 0.330790 LDB: Average compute 0.012487 is 3.8% of average load 0.330790 LDB: TIME 10658.6 LOAD: AVG 0.33079 MAX 0.358193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10658.6 LOAD: AVG 0.33079 MAX 0.358193 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10658.6 LOAD: AVG 0.33079 MAX 0.349883 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10658.6 LDB: =============== DONE WITH MIGRATION ================ 10658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39787000 -2.73126 -173.663 134.402 -173.663 384.48 -94.2795 134.402 -94.2795 731.453 GPRESSURE: 39787000 138.136 10.5195 -44.0866 -151.873 351.732 -56.2843 50.8719 -15.9288 673.223 PRESSAVG: 39787000 -26.9845 -64.4763 -8.73285 -64.4763 80.5247 33.5305 -8.73285 33.5305 13.7811 GPRESSAVG: 39787000 -26.7291 -64.2497 -10.9766 -64.7805 78.7098 30.8963 -8.7256 32.396 13.4408 TIMING: 39787000 CPU: 10660.9, 0.009828/step Wall: 10660.9, 0.009828/step, 27.8815 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39787000 1853.5934 10401.1944 6895.4418 96.9352 -81486.5345 713.9610 0.0000 0.0000 24277.3422 -37248.0664 308.5196 -61525.4086 -37074.9188 308.3607 371.0673 387.6969 350612.5912 22.4404 21.8071 PRESSURE: 39787500 -17.2651 -162.462 -27.4549 -162.462 56.622 98.2465 -27.4549 98.2465 -297.055 GPRESSURE: 39787500 11.7643 -244.789 -63.3189 52.6437 95.733 -18.0535 -165.365 -25.4611 -338.022 PRESSAVG: 39787500 17.1756 -74.3283 2.06326 -74.3283 -18.8045 14.5062 2.06326 14.5062 -17.3468 GPRESSAVG: 39787500 16.9729 -74.6997 3.48408 -72.7954 -15.9423 14.1384 0.583051 13.1877 -18.5839 TIMING: 39787500 CPU: 10665.8, 0.00976028/step Wall: 10665.8, 0.00976028/step, 27.688 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39787500 1928.5964 10557.3325 6878.6301 96.2892 -81692.0137 803.2920 0.0000 0.0000 24207.5507 -37220.3227 307.6327 -61427.8734 -37039.7588 309.3451 -85.8995 -76.8414 350485.4262 -6.3253 -5.8511 PRESSURE: 39788000 -153.499 -57.8745 -167.561 -57.8745 -262.102 182.313 -167.561 182.313 -375.348 GPRESSURE: 39788000 -134.78 94.9567 -224.54 -70.5627 -179.061 120.64 -244.08 162.87 -381.158 PRESSAVG: 39788000 -5.10121 -26.286 13.2749 -26.286 1.55093 72.6755 13.2749 72.6755 -3.21059 GPRESSAVG: 39788000 -3.80671 -26.0299 12.9656 -29.0904 3.1644 74.1419 14.4621 71.7818 -3.15776 TIMING: 39788000 CPU: 10670.7, 0.00983864/step Wall: 10670.7, 0.00983864/step, 27.9089 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39788000 1954.8027 10453.4482 6890.4082 88.8757 -81417.0426 497.3313 0.0000 0.0000 24542.4104 -36989.7660 311.8881 -61532.1765 -36809.2272 310.1605 -263.6496 -231.6664 350283.9161 -2.2536 -1.2667 LDB: ============= START OF LOAD BALANCING ============== 10673.9 LDB: ============== END OF LOAD BALANCING =============== 10673.9 LDB: =============== DONE WITH MIGRATION ================ 10673.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10674.3 LDB: Largest compute 2463 load 0.043195 is 13.1% of average load 0.329603 LDB: Average compute 0.012466 is 3.8% of average load 0.329603 LDB: TIME 10674.3 LOAD: AVG 0.329603 MAX 0.362451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10674.3 LOAD: AVG 0.329603 MAX 0.362451 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10674.3 LOAD: AVG 0.329603 MAX 0.348917 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10674.3 LDB: =============== DONE WITH MIGRATION ================ 10674.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39788500 -318.027 59.3577 284.991 59.3577 -264.987 -405.967 284.991 -405.967 -646.169 GPRESSURE: 39788500 -511.445 52.9361 361.272 -61.6124 -214.601 -246.971 128.548 -498.088 -393.824 PRESSAVG: 39788500 28.5034 -15.9485 11.254 -15.9485 -11.7863 39.9669 11.254 39.9669 14.1007 GPRESSAVG: 39788500 27.2561 -17.2006 13.4556 -17.5356 -9.77487 41.0719 12.9453 40.7923 15.9028 TIMING: 39788500 CPU: 10675.6, 0.00973899/step Wall: 10675.6, 0.00973899/step, 27.6249 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39788500 1956.6991 10432.7863 6927.0922 86.9929 -81510.7735 652.6840 0.0000 0.0000 24560.2925 -36894.2264 312.1154 -61454.5189 -36713.7633 311.1731 -409.7279 -373.2899 350720.6547 10.2726 11.1280 PRESSURE: 39789000 -98.4995 -184.759 74.4402 -184.759 -488.648 365.908 74.4402 365.908 -253.17 GPRESSURE: 39789000 79.5499 -229.119 55.3726 -76.9822 -506.931 317.656 79.1618 383.466 -342.777 PRESSAVG: 39789000 1.04157 18.228 -8.21809 18.228 -10.3457 68.7358 -8.21809 68.7358 1.45324 GPRESSAVG: 39789000 0.575574 18.6782 -8.49428 18.1062 -9.87561 68.0148 -7.89678 69.4355 1.47905 TIMING: 39789000 CPU: 10680.5, 0.00976096/step Wall: 10680.5, 0.00976096/step, 27.6859 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39789000 1932.2160 10404.9868 6878.8687 100.6319 -81551.9353 741.8165 0.0000 0.0000 24454.4118 -37039.0037 310.7698 -61493.4155 -36867.1866 310.5037 -280.1058 -256.7195 351029.0458 -2.6170 -2.6070 PRESSURE: 39789500 -505.675 298.966 17.5156 298.966 -527.05 474.35 17.5156 474.35 23.903 GPRESSURE: 39789500 -361.429 163.131 26.3259 128.426 -577.083 383.616 -39.9537 361.347 -124.402 PRESSAVG: 39789500 -48.5011 -68.7152 10.1099 -68.7152 13.5939 38.2733 10.1099 38.2733 4.54838 GPRESSAVG: 39789500 -48.5587 -68.3523 9.01432 -67.5454 14.1105 38.9017 12.008 38.2985 3.79589 TIMING: 39789500 CPU: 10685.3, 0.00971701/step Wall: 10685.3, 0.00971701/step, 27.5599 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39789500 1931.2487 10352.9182 6873.0757 96.1216 -81379.2372 578.7668 0.0000 0.0000 24366.4883 -37180.6179 309.6525 -61547.1062 -36999.3178 310.2527 -336.2742 -354.3047 351037.6680 -10.1196 -10.2174 LDB: ============= START OF LOAD BALANCING ============== 10689.5 LDB: ============== END OF LOAD BALANCING =============== 10689.5 LDB: =============== DONE WITH MIGRATION ================ 10689.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10689.9 LDB: Largest compute 78 load 0.043027 is 13.0% of average load 0.330444 LDB: Average compute 0.012442 is 3.8% of average load 0.330444 LDB: TIME 10689.9 LOAD: AVG 0.330444 MAX 0.354363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10689.9 LOAD: AVG 0.330444 MAX 0.354363 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10689.9 LOAD: AVG 0.330444 MAX 0.349929 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10689.9 LDB: =============== DONE WITH MIGRATION ================ 10689.9 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 746.26 -192.389 -66.993 -192.389 -91.6368 -219.799 -66.993 -219.799 -144.469 GPRESSURE: 39790000 676.305 -185.664 -160.1 -288.325 -144.102 -249.381 -144.226 -355.633 8.42136 PRESSAVG: 39790000 -10.1932 -16.0355 27.7932 -16.0355 -49.3671 13.2093 27.7932 13.2093 19.5816 GPRESSAVG: 39790000 -9.85417 -16.9436 28.1921 -16.1705 -47.8588 14.0649 25.4471 13.5702 18.8665 TIMING: 39790000 CPU: 10690.3, 0.00988468/step Wall: 10690.3, 0.00988468/step, 28.0341 hours remaining, 3878.378906 MB of memory 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 1869.7509 10409.1809 6897.9484 94.0229 -81714.5339 771.6460 0.0000 0.0000 24493.8526 -37178.1322 311.2711 -61671.9848 -37004.4244 309.8841 170.0512 180.2082 349944.8578 -13.3262 -12.9488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39790000 PRESSURE: 39790500 16.8791 -105.284 222.174 -105.284 -44.4226 225.301 222.174 225.301 -388.471 GPRESSURE: 39790500 -14.7904 -111.907 198.463 -90.5159 -118.509 169.298 184.982 116.925 -298.964 PRESSAVG: 39790500 -13.068 -38.8183 14.6395 -38.8183 2.34047 17.0357 14.6395 17.0357 4.00257 GPRESSAVG: 39790500 -13.6256 -39.3001 13.1275 -38.5717 2.45208 17.6716 14.4439 17.3619 4.8494 TIMING: 39790500 CPU: 10695.2, 0.00974984/step Wall: 10695.2, 0.00974984/step, 27.6503 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39790500 1934.9586 10446.9315 6890.8798 94.1105 -81879.7426 826.3605 0.0000 0.0000 24228.4256 -37458.0760 307.8980 -61686.5016 -37287.7064 309.5057 -138.6714 -144.0878 349856.4778 -2.2417 -2.1080 PRESSURE: 39791000 -297.778 -132.809 84.4596 -132.809 145.202 -50.7538 84.4596 -50.7538 312.483 GPRESSURE: 39791000 -82.7774 -39.7515 190.033 38.5818 116.048 -207.08 278.812 131.976 197.751 PRESSAVG: 39791000 15.0747 46.8763 7.2331 46.8763 -20.428 -8.18684 7.2331 -8.18684 4.83124 GPRESSAVG: 39791000 15.3228 48.3039 6.5178 44.7054 -20.8114 -9.70271 7.18681 -7.13345 5.10783 TIMING: 39791000 CPU: 10700, 0.00977023/step Wall: 10700, 0.00977023/step, 27.7067 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39791000 1913.1196 10399.9574 6942.1925 102.4955 -81757.7350 822.3594 0.0000 0.0000 24288.5819 -37289.0287 308.6625 -61577.6106 -37116.2674 308.9009 53.3024 77.0072 350251.6889 -0.1740 -0.1269 LDB: ============= START OF LOAD BALANCING ============== 10705.2 LDB: ============== END OF LOAD BALANCING =============== 10705.2 LDB: =============== DONE WITH MIGRATION ================ 10705.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10705.6 LDB: Largest compute 2569 load 0.042169 is 12.8% of average load 0.330275 LDB: Average compute 0.012468 is 3.8% of average load 0.330275 LDB: TIME 10705.6 LOAD: AVG 0.330275 MAX 0.360952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10705.6 LOAD: AVG 0.330275 MAX 0.360952 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10705.6 LOAD: AVG 0.330275 MAX 0.349094 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10705.6 LDB: =============== DONE WITH MIGRATION ================ 10705.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39791500 -647.34 -233.103 166.337 -233.103 -251.667 401.541 166.337 401.541 -356.802 GPRESSURE: 39791500 -653.441 -256.4 99.6686 -185.959 -177.173 293.872 139.815 405.522 -376.95 PRESSAVG: 39791500 8.37629 -9.89359 39.6799 -9.89359 -36.5936 30.8304 39.6799 30.8304 21.1874 GPRESSAVG: 39791500 9.26949 -11.8247 40.7707 -7.80305 -36.5748 31.8179 37.0638 29.1555 20.6151 TIMING: 39791500 CPU: 10704.9, 0.00980145/step Wall: 10704.9, 0.00980145/step, 27.7939 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39791500 1940.2309 10632.0760 6908.9513 90.0193 -81639.6110 628.7051 0.0000 0.0000 24224.6208 -37215.0076 307.8496 -61439.6284 -37040.4741 309.1456 -418.6030 -402.5214 351026.2437 -2.3433 -2.2301 PRESSURE: 39792000 425.89 -208.453 451.095 -208.453 -671.504 253.87 451.095 253.87 -798.554 GPRESSURE: 39792000 435.855 -145.569 399.661 -133.115 -707.386 433.523 236.091 -35.2246 -760.058 PRESSAVG: 39792000 -0.110053 -7.89125 9.33909 -7.89125 -52.1862 -43.9011 9.33909 -43.9011 -2.13326 GPRESSAVG: 39792000 0.0551083 -6.84435 9.57948 -9.16457 -51.678 -43.4773 11.2096 -44.3686 -1.30686 TIMING: 39792000 CPU: 10709.8, 0.00977186/step Wall: 10709.8, 0.00977186/step, 27.7087 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39792000 1898.9442 10463.4560 6910.7067 79.1321 -81455.1024 640.4065 0.0000 0.0000 24378.6164 -37083.8405 309.8066 -61462.4569 -36910.4335 309.8538 -348.0557 -343.8630 349822.5502 -18.1432 -17.6432 PRESSURE: 39792500 681.006 -18.6577 -171.494 -18.6577 -248.327 125.363 -171.494 125.363 319.785 GPRESSURE: 39792500 570.777 -103.794 -161.925 -78.9002 -69.3998 -156.189 -90.3725 -76.3879 357.943 PRESSAVG: 39792500 25.9144 -44.864 -62.3404 -44.864 -52.2337 -12.7847 -62.3404 -12.7847 -15.5887 GPRESSAVG: 39792500 25.1552 -45.7485 -61.8999 -44.3277 -50.8656 -12.2013 -61.8737 -11.6754 -15.0683 TIMING: 39792500 CPU: 10714.7, 0.00979833/step Wall: 10714.7, 0.00979833/step, 27.7823 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39792500 1901.3886 10434.8300 6880.1104 98.4589 -81473.8642 756.2826 0.0000 0.0000 24424.2833 -36978.5104 310.3870 -61402.7937 -36805.5971 310.5875 250.8214 286.4403 350374.1584 -13.9693 -13.5929 LDB: ============= START OF LOAD BALANCING ============== 10720.8 LDB: ============== END OF LOAD BALANCING =============== 10720.8 LDB: =============== DONE WITH MIGRATION ================ 10720.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10721.2 LDB: Largest compute 2463 load 0.040556 is 12.2% of average load 0.331714 LDB: Average compute 0.012498 is 3.8% of average load 0.331714 LDB: TIME 10721.2 LOAD: AVG 0.331714 MAX 0.355672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10721.2 LOAD: AVG 0.331714 MAX 0.355672 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10721.2 LOAD: AVG 0.331714 MAX 0.350473 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10721.2 LDB: =============== DONE WITH MIGRATION ================ 10721.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39793000 -182.233 126.001 46.1175 126.001 124.253 -412.114 46.1175 -412.114 432.823 GPRESSURE: 39793000 -337.292 114.484 187.453 273.796 234.428 -247.1 -1.87231 -526.389 456.119 PRESSAVG: 39793000 87.3019 -16.444 -37.1716 -16.444 -85.1125 -11.2794 -37.1716 -11.2794 12.8281 GPRESSAVG: 39793000 87.023 -16.7908 -36.8845 -16.4814 -85.6231 -11.6158 -36.8407 -14.8654 14.1811 TIMING: 39793000 CPU: 10719.6, 0.00980731/step Wall: 10719.6, 0.00980731/step, 27.8064 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39793000 1938.2077 10566.0652 6926.1781 88.1984 -81249.8656 447.3968 0.0000 0.0000 24605.7462 -36678.0731 312.6930 -61283.8193 -36495.9176 312.0492 124.9478 117.7516 350283.9379 5.0058 5.1937 PRESSURE: 39793500 -286.039 -249.361 -110.954 -249.361 -782.284 -81.9619 -110.954 -81.9619 -335.981 GPRESSURE: 39793500 -252.989 -278.192 -127.856 -316.352 -670.856 -113.55 -102.834 -144.781 -440.036 PRESSAVG: 39793500 3.04018 23.6929 -10.3487 23.6929 -23.1624 -78.7024 -10.3487 -78.7024 4.34776 GPRESSAVG: 39793500 3.9311 24.509 -10.9476 23.0814 -23.7067 -77.873 -10.8011 -78.252 3.63403 TIMING: 39793500 CPU: 10724.5, 0.0097483/step Wall: 10724.5, 0.0097483/step, 27.6378 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39793500 1910.3383 10365.3090 6892.8779 83.4911 -81419.7470 507.9345 0.0000 0.0000 24444.0618 -37215.7345 310.6383 -61659.7963 -37042.4192 311.1925 -468.1010 -454.6272 352353.9247 -5.2582 -5.3805 PRESSURE: 39794000 236.126 -153.792 -159.391 -153.792 -164.946 -242.566 -159.391 -242.566 -84.1198 GPRESSURE: 39794000 302.33 -74.7038 -34.4471 20.0056 -89.4436 -63.0996 -244.945 -192.39 -80.4501 PRESSAVG: 39794000 -8.3739 22.4584 -44.5137 22.4584 17.9958 19.9906 -44.5137 19.9906 27.5527 GPRESSAVG: 39794000 -8.57073 21.9655 -43.6382 24.5558 17.9016 19.0412 -44.8206 18.8919 29.6075 TIMING: 39794000 CPU: 10729.4, 0.00975906/step Wall: 10729.4, 0.00975906/step, 27.6669 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39794000 1933.3374 10490.5565 6843.4189 79.2706 -81744.0026 944.7072 0.0000 0.0000 24412.0706 -37040.6414 310.2318 -61452.7120 -36862.7151 309.6087 -4.3133 44.1454 350915.3341 12.3915 12.9795 PRESSURE: 39794500 -39.6808 -276.677 41.1556 -276.677 421.828 -524.773 41.1556 -524.773 649.027 GPRESSURE: 39794500 15.3415 -300.879 14.1553 -314.39 451.703 -454.8 -26.4958 -433.315 562.638 PRESSAVG: 39794500 -17.9997 20.8863 -40.4792 20.8863 37.9861 -35.5012 -40.4792 -35.5012 24.3235 GPRESSAVG: 39794500 -17.0923 20.6375 -39.3182 19.9306 37.9102 -36.2421 -40.7547 -32.7727 23.2355 TIMING: 39794500 CPU: 10734.2, 0.00972008/step Wall: 10734.2, 0.00972008/step, 27.5551 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39794500 1944.3260 10447.6548 6891.6828 87.6977 -81963.0490 926.6215 0.0000 0.0000 24435.0967 -37229.9695 310.5244 -61665.0662 -37049.1082 310.1258 343.7247 343.2276 351075.4227 14.7700 14.6845 LDB: ============= START OF LOAD BALANCING ============== 10736.4 LDB: ============== END OF LOAD BALANCING =============== 10736.4 LDB: =============== DONE WITH MIGRATION ================ 10736.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10736.8 LDB: Largest compute 78 load 0.043254 is 13.1% of average load 0.329445 LDB: Average compute 0.012447 is 3.8% of average load 0.329445 LDB: TIME 10736.8 LOAD: AVG 0.329445 MAX 0.358593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10736.8 LOAD: AVG 0.329445 MAX 0.358593 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10736.8 LOAD: AVG 0.329445 MAX 0.347973 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10736.8 LDB: =============== DONE WITH MIGRATION ================ 10736.8 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 293.755 69.3539 -62.1704 69.3539 177.4 -36.4372 -62.1704 -36.4372 161.54 GPRESSURE: 39795000 419.412 -162.615 5.11677 124.132 95.4529 22.1783 15.3185 187.346 122.358 PRESSAVG: 39795000 -28.9974 -9.46486 22.4873 -9.46486 -22.9721 -58.2924 22.4873 -58.2924 5.6391 GPRESSAVG: 39795000 -30.0718 -8.8093 24.2899 -9.37905 -22.9972 -56.8851 24.0328 -59.2237 6.16217 TIMING: 39795000 CPU: 10739.2, 0.00981876/step Wall: 10739.2, 0.00981877/step, 27.8335 hours remaining, 3878.378906 MB of memory 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 1891.8518 10580.9728 6864.1669 101.8810 -81539.5882 565.2392 0.0000 0.0000 24377.6073 -37157.8691 309.7938 -61535.4764 -36990.5944 309.5015 210.8982 212.4076 350612.8048 -15.4435 -15.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39795000 PRESSURE: 39795500 312.783 -36.0717 56.9503 -36.0717 753.564 360.098 56.9503 360.098 -16.3783 GPRESSURE: 39795500 357.342 -8.40311 -63.244 -332.739 637.049 180.422 -26.619 311.206 89.9081 PRESSAVG: 39795500 -40.2317 37.8524 11.0243 37.8524 77.4228 -12.9829 11.0243 -12.9829 12.1849 GPRESSAVG: 39795500 -41.7486 38.5424 11.4382 34.4025 78.2495 -13.01 11.3337 -13.8783 14.1565 TIMING: 39795500 CPU: 10744, 0.00973063/step Wall: 10744, 0.00973063/step, 27.5823 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39795500 1910.9729 10464.1361 6845.8355 84.9680 -81658.4247 768.8188 0.0000 0.0000 24408.3832 -37175.3104 310.1849 -61583.6936 -36997.1568 310.2628 349.9896 361.4330 351258.8198 16.4587 16.8858 PRESSURE: 39796000 301.139 -259.675 -174.071 -259.675 -656.285 118.375 -174.071 118.375 -92.6627 GPRESSURE: 39796000 254.788 -403.874 -95.2931 -192.018 -602.524 -42.4519 -110.914 83.9402 -25.9827 PRESSAVG: 39796000 -14.8133 -15.3401 -18.4882 -15.3401 -4.81511 1.76744 -18.4882 1.76744 -3.93939 GPRESSAVG: 39796000 -14.5825 -15.0802 -18.1265 -14.2514 -4.74817 2.4102 -18.4669 1.70792 -4.4568 TIMING: 39796000 CPU: 10748.9, 0.0097802/step Wall: 10748.9, 0.0097802/step, 27.7214 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39796000 1920.0585 10442.0092 6845.7658 90.3188 -81251.7420 418.3641 0.0000 0.0000 24526.4515 -37008.7741 311.6853 -61535.2256 -36831.3807 309.7049 -149.2695 -124.5730 350785.2565 -7.8560 -7.9291 LDB: ============= START OF LOAD BALANCING ============== 10752.1 LDB: ============== END OF LOAD BALANCING =============== 10752.1 LDB: =============== DONE WITH MIGRATION ================ 10752.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10752.5 LDB: Largest compute 77 load 0.041330 is 12.6% of average load 0.328769 LDB: Average compute 0.012467 is 3.8% of average load 0.328769 LDB: TIME 10752.5 LOAD: AVG 0.328769 MAX 0.353071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10752.5 LOAD: AVG 0.328769 MAX 0.353071 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10752.5 LOAD: AVG 0.328769 MAX 0.347349 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10752.5 LDB: =============== DONE WITH MIGRATION ================ 10752.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39796500 243.18 62.0648 -150.322 62.0648 411.707 -149.881 -150.322 -149.881 537.639 GPRESSURE: 39796500 472.337 58.3732 -100.709 9.24669 302.948 -193.499 12.2761 -267.087 505.519 PRESSAVG: 39796500 -23.7047 35.1316 -11.8169 35.1316 34.0224 -44.0651 -11.8169 -44.0651 6.28482 GPRESSAVG: 39796500 -22.8635 35.4903 -11.7342 35.8298 32.8122 -43.4776 -7.59355 -42.4181 5.18737 TIMING: 39796500 CPU: 10753.8, 0.00980745/step Wall: 10753.8, 0.00980744/step, 27.7973 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39796500 1816.7568 10454.8357 6889.7652 93.2903 -81513.3248 733.8825 0.0000 0.0000 24642.2288 -36882.5656 313.1567 -61524.7944 -36700.2364 311.5621 397.5086 426.9350 349400.7122 5.5342 5.0453 PRESSURE: 39797000 149.607 44.2694 -97.8936 44.2694 180.256 -8.91208 -97.8936 -8.91208 -431.243 GPRESSURE: 39797000 96.6942 70.9717 -183.792 108.262 119.54 -118.125 -109.302 -84.393 -337.409 PRESSAVG: 39797000 -20.0833 51.5036 27.8505 51.5036 27.7789 -54.8538 27.8505 -54.8538 8.74448 GPRESSAVG: 39797000 -21.2034 50.1505 27.6107 55.9882 28.112 -53.786 26.8636 -54.1638 8.25522 TIMING: 39797000 CPU: 10758.7, 0.00985091/step Wall: 10758.7, 0.00985091/step, 27.9191 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39797000 1857.0371 10446.0397 6855.1356 89.6070 -81302.1416 488.0251 0.0000 0.0000 24480.9364 -37085.3608 311.1069 -61566.2971 -36911.2841 310.1666 -33.7931 -40.3914 350928.4039 5.4800 5.0546 PRESSURE: 39797500 173.422 -72.5929 11.5535 -72.5929 169.444 65.4229 11.5535 65.4229 924.686 GPRESSURE: 39797500 250.548 -100.893 50.0745 -187.225 182.835 23.4053 126.667 -12.9945 909.138 PRESSAVG: 39797500 -59.3594 8.57697 53.8206 8.57697 54.4893 -27.1511 53.8206 -27.1511 7.33324 GPRESSAVG: 39797500 -60.6354 7.49933 55.51 9.50433 53.9302 -27.9818 53.1063 -25.3964 7.55351 TIMING: 39797500 CPU: 10763.7, 0.00987574/step Wall: 10763.7, 0.00987574/step, 27.9881 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39797500 1877.8560 10407.8610 6826.7156 85.4838 -81704.9765 953.2298 0.0000 0.0000 24311.2020 -37242.6284 308.9499 -61553.8304 -37063.8907 310.1488 422.5172 447.5069 349630.0017 0.8211 0.2828 LDB: ============= START OF LOAD BALANCING ============== 10767.8 LDB: ============== END OF LOAD BALANCING =============== 10767.8 LDB: =============== DONE WITH MIGRATION ================ 10767.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10768.2 LDB: Largest compute 2547 load 0.041010 is 12.5% of average load 0.327328 LDB: Average compute 0.012468 is 3.8% of average load 0.327328 LDB: TIME 10768.2 LOAD: AVG 0.327328 MAX 0.362437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10768.2 LOAD: AVG 0.327328 MAX 0.362437 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10768.2 LOAD: AVG 0.327328 MAX 0.346757 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10768.3 LDB: =============== DONE WITH MIGRATION ================ 10768.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39798000 -629.772 -463.888 -18.3107 -463.888 -363.075 -281.426 -18.3107 -281.426 -413.822 GPRESSURE: 39798000 -437.033 -370.917 -85.3001 -420.568 -525.236 -279.821 -228.244 -133.571 -381.22 PRESSAVG: 39798000 -9.04058 -9.22542 7.89008 -9.22542 35.3138 -50.6359 7.89008 -50.6359 6.47033 GPRESSAVG: 39798000 -8.8004 -10.6087 7.65611 -10.1469 33.3088 -49.8463 7.77055 -52.7233 6.32907 TIMING: 39798000 CPU: 10768.6, 0.00984904/step Wall: 10768.6, 0.00984904/step, 27.9111 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39798000 1969.3951 10475.1874 6839.0427 81.3073 -81460.3761 667.4173 0.0000 0.0000 24293.0648 -37134.9615 308.7194 -61428.0262 -36967.9325 308.7861 -468.8897 -447.8295 351737.9073 10.9145 10.2792 PRESSURE: 39798500 -475.24 -355.503 -170.552 -355.503 -325.666 -152.863 -170.552 -152.863 -546.198 GPRESSURE: 39798500 -392.327 -206.789 -208.181 -143.413 -269.557 -303.362 -135.501 2.58782 -596.469 PRESSAVG: 39798500 -22.8692 1.92431 73.5788 1.92431 12.852 85.1614 73.5788 85.1614 15.8652 GPRESSAVG: 39798500 -24.0793 1.64148 73.1872 2.33944 12.9031 84.0285 75.0742 83.5273 14.5556 TIMING: 39798500 CPU: 10773.5, 0.0097998/step Wall: 10773.5, 0.0097998/step, 27.7702 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39798500 1936.9156 10359.4464 6936.8497 98.5837 -81701.2301 746.1478 0.0000 0.0000 24344.6063 -37278.6807 309.3744 -61623.2871 -37105.6838 309.5116 -449.0348 -419.4509 351865.0612 1.9493 1.1265 PRESSURE: 39799000 -134.242 16.8532 229.483 16.8532 124.625 -134.959 229.483 -134.959 186.478 GPRESSURE: 39799000 -56.9157 -73.7545 277.205 60.6902 162.27 -217.444 103.145 -124.535 146.307 PRESSAVG: 39799000 -1.02472 -0.757399 -11.4532 -0.757399 39.8216 38.5479 -11.4532 38.5479 14.0023 GPRESSAVG: 39799000 -0.830078 -2.69475 -10.2466 2.43551 39.5114 39.205 -12.6274 37.6478 14.2802 TIMING: 39799000 CPU: 10778.4, 0.00981495/step Wall: 10778.4, 0.00981495/step, 27.8118 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39799000 1892.4759 10430.5791 6896.8425 91.1640 -81696.5334 755.9253 0.0000 0.0000 24641.6960 -36987.8505 313.1499 -61629.5465 -36782.9969 310.4117 58.9536 83.8870 351447.7763 17.5997 17.6538 LDB: ============= START OF LOAD BALANCING ============== 10783.5 LDB: ============== END OF LOAD BALANCING =============== 10783.5 LDB: =============== DONE WITH MIGRATION ================ 10783.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10783.9 LDB: Largest compute 2735 load 0.041173 is 12.5% of average load 0.330048 LDB: Average compute 0.012451 is 3.8% of average load 0.330048 LDB: TIME 10783.9 LOAD: AVG 0.330048 MAX 0.354167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10783.9 LOAD: AVG 0.330048 MAX 0.354167 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10783.9 LOAD: AVG 0.330048 MAX 0.349256 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10783.9 LDB: =============== DONE WITH MIGRATION ================ 10783.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39799500 103.837 -215.984 186.997 -215.984 -357.921 152.499 186.997 152.499 -110.72 GPRESSURE: 39799500 -24.5308 6.50779 5.79644 -124.721 -118.193 148.518 193.823 107.159 -77.2115 PRESSAVG: 39799500 -123.054 -16.4431 28.6622 -16.4431 73.773 -6.5359 28.6622 -6.5359 14.9888 GPRESSAVG: 39799500 -123.58 -15.0816 27.0598 -17.1929 73.9055 -7.13522 29.7488 -4.75268 15.3986 TIMING: 39799500 CPU: 10783.3, 0.00980146/step Wall: 10783.3, 0.00980146/step, 27.7722 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39799500 1914.5154 10561.2553 6932.5255 81.0557 -81402.2272 679.6590 0.0000 0.0000 24201.0845 -37032.1317 307.5505 -61233.2162 -36862.5810 311.0069 -121.6011 -73.3118 350876.2476 -11.4308 -11.4254 WRITING COORDINATES TO DCD FILE AT STEP 39800000 WRITING COORDINATES TO RESTART FILE AT STEP 39800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39800000 -155.783 61.7336 -147.922 61.7336 -318.626 186.039 -147.922 186.039 -247.977 GPRESSURE: 39800000 -174.941 43.9278 -244.697 102.785 -253.295 -28.8355 -181.523 213.021 -227.743 PRESSAVG: 39800000 -67.8534 0.0664656 72.47 0.0664656 2.10638 29.493 72.47 29.493 -1.20275 GPRESSAVG: 39800000 -68.5741 -0.809285 72.8564 1.18862 0.739004 29.7582 72.032 29.143 -1.6628 TIMING: 39800000 CPU: 10788.2, 0.00979983/step Wall: 10788.2, 0.00979983/step, 27.7662 hours remaining, 3878.378906 MB of memory 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 1928.7454 10473.5342 6902.3166 86.7120 -81358.9976 591.0324 0.0000 0.0000 24525.7776 -36850.8794 311.6768 -61376.6570 -36672.5568 310.8617 -240.7951 -218.6596 351148.0609 -22.3166 -23.1660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39800000 WRITING VELOCITIES TO RESTART FILE AT STEP 39800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39800500 -216.598 -249.071 -41.0336 -249.071 -706.82 233.969 -41.0336 233.969 360.74 GPRESSURE: 39800500 -89.9155 -239.287 -28.6857 -55.0966 -691.213 151.294 -10.9823 110.463 277.952 PRESSAVG: 39800500 3.45151 17.7762 79.071 17.7762 -12.045 10.8234 79.071 10.8234 25.1598 GPRESSAVG: 39800500 4.61179 17.2222 78.4679 16.7153 -11.5792 11.0177 79.8927 9.05662 24.514 TIMING: 39800500 CPU: 10793.1, 0.00974199/step Wall: 10793.1, 0.00974199/step, 27.601 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39800500 1898.6397 10472.8926 6891.3262 94.4539 -81485.1217 755.9836 0.0000 0.0000 24426.8207 -36945.0050 310.4192 -61371.8256 -36756.0292 311.2113 -187.5593 -167.7257 350552.0621 5.5221 5.8489 LDB: ============= START OF LOAD BALANCING ============== 10799.2 LDB: ============== END OF LOAD BALANCING =============== 10799.2 LDB: =============== DONE WITH MIGRATION ================ 10799.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10799.6 LDB: Largest compute 408 load 0.041370 is 12.5% of average load 0.330417 LDB: Average compute 0.012486 is 3.8% of average load 0.330417 LDB: TIME 10799.6 LOAD: AVG 0.330417 MAX 0.358117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10799.6 LOAD: AVG 0.330417 MAX 0.358117 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10799.6 LOAD: AVG 0.330417 MAX 0.349864 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10799.6 LDB: =============== DONE WITH MIGRATION ================ 10799.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39801000 -252.182 -105.72 56.0306 -105.72 -468.087 75.7916 56.0306 75.7916 -776.14 GPRESSURE: 39801000 -135.027 -106.682 114.626 -212.69 -549.032 69.8808 153.027 45.0249 -763.24 PRESSAVG: 39801000 35.6135 51.0571 25.9483 51.0571 -10.4802 47.3584 25.9483 47.3584 -18.2173 GPRESSAVG: 39801000 36.4756 52.5334 25.7102 49.3222 -9.04297 47.2237 25.2493 47.0221 -18.7794 TIMING: 39801000 CPU: 10798, 0.00980395/step Wall: 10798, 0.00980395/step, 27.7751 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39801000 1902.4503 10477.8349 6935.3890 89.3686 -81147.3825 458.4470 0.0000 0.0000 24253.9355 -37029.9572 308.2222 -61283.8927 -36856.0462 311.3386 -498.8030 -482.4332 353007.9831 2.3053 2.8844 PRESSURE: 39801500 95.5792 213.267 -200.697 213.267 -70.5156 54.8075 -200.697 54.8075 -222.171 GPRESSURE: 39801500 173.981 221.289 -75.5797 334.248 -28.7654 -31.3132 -259.301 90.4756 -227.318 PRESSAVG: 39801500 23.0756 27.3081 -28.2099 27.3081 -18.8136 -14.9817 -28.2099 -14.9817 -10.4279 GPRESSAVG: 39801500 22.2746 26.7152 -28.6796 27.4495 -17.008 -14.0059 -28.8258 -14.6353 -11.0586 TIMING: 39801500 CPU: 10802.8, 0.00969252/step Wall: 10802.8, 0.00969252/step, 27.4581 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39801500 1876.9420 10332.9719 6907.5293 94.4482 -81302.3590 743.0679 0.0000 0.0000 24363.1775 -36984.2221 309.6104 -61347.3996 -36805.6595 310.3480 -65.7024 -27.3674 352576.5805 -2.0553 -1.9307 PRESSURE: 39802000 100.99 -353.189 0.673632 -353.189 192.699 181.545 0.673632 181.545 71.2019 GPRESSURE: 39802000 204.883 -243.006 98.855 -258.431 246.59 110.819 -2.10184 142.683 -37.575 PRESSAVG: 39802000 3.45196 34.5215 -32.4747 34.5215 -7.78622 -3.02118 -32.4747 -3.02118 3.50344 GPRESSAVG: 39802000 5.11285 33.5047 -32.7525 34.3587 -8.64689 -5.08698 -32.6477 -0.83867 4.07913 TIMING: 39802000 CPU: 10807.7, 0.00975365/step Wall: 10807.7, 0.00975365/step, 27.6299 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39802000 1858.6448 10412.5028 6943.8600 86.1375 -81233.3198 628.3277 0.0000 0.0000 24379.3854 -36924.4616 309.8164 -61303.8470 -36744.6559 310.0927 121.6306 137.9658 351033.3812 -0.2769 0.1817 PRESSURE: 39802500 69.4476 356.459 -6.62842 356.459 146.245 133.862 -6.62842 133.862 -182.71 GPRESSURE: 39802500 47.747 274.431 35.5344 346.455 195.107 198.494 66.8936 49.8719 -160.391 PRESSAVG: 39802500 10.9792 -14.1738 15.3307 -14.1738 32.3328 9.78039 15.3307 9.78039 10.6459 GPRESSAVG: 39802500 11.1352 -14.1694 16.4571 -13.0803 32.5596 11.5809 13.5017 8.6672 10.2734 TIMING: 39802500 CPU: 10812.6, 0.00982494/step Wall: 10812.6, 0.00982494/step, 27.8305 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39802500 1887.5426 10486.6845 6941.0870 89.4202 -81595.3096 813.5986 0.0000 0.0000 24389.7776 -36987.1992 309.9485 -61376.9768 -36812.5036 311.3513 10.9942 27.4878 351412.3790 17.9860 17.9894 LDB: ============= START OF LOAD BALANCING ============== 10814.8 LDB: ============== END OF LOAD BALANCING =============== 10814.8 LDB: =============== DONE WITH MIGRATION ================ 10814.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10815.2 LDB: Largest compute 78 load 0.043209 is 13.1% of average load 0.329603 LDB: Average compute 0.012457 is 3.8% of average load 0.329603 LDB: TIME 10815.2 LOAD: AVG 0.329603 MAX 0.357167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10815.2 LOAD: AVG 0.329603 MAX 0.357167 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10815.2 LOAD: AVG 0.329603 MAX 0.348884 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10815.2 LDB: =============== DONE WITH MIGRATION ================ 10815.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39803000 -531.889 158.279 150.199 158.279 425.894 289.496 150.199 289.496 -46.2885 GPRESSURE: 39803000 -491.694 245.473 306.622 54.324 307.435 245.77 92.6544 116.36 73.5528 PRESSAVG: 39803000 9.86011 32.5201 1.09831 32.5201 -40.6138 -52.3766 1.09831 -52.3766 0.0237579 GPRESSAVG: 39803000 9.62905 33.1343 1.18235 31.4855 -39.9056 -54.0387 2.33305 -53.9569 -0.577565 TIMING: 39803000 CPU: 10817.5, 0.00976797/step Wall: 10817.5, 0.00976797/step, 27.6678 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39803000 1881.4829 10439.6367 6966.6133 81.4557 -81454.7748 469.0336 0.0000 0.0000 24432.5901 -37183.9626 310.4925 -61616.5527 -37005.0962 309.8415 -50.7609 -36.9020 350943.6334 -10.2433 -10.2847 PRESSURE: 39803500 19.8263 -144.783 -143.488 -144.783 94.6479 -151.776 -143.488 -151.776 -6.95118 GPRESSURE: 39803500 75.9338 -177.625 -229.101 70.0488 145.519 -110.951 -335.272 -203.995 -14.7134 PRESSAVG: 39803500 2.12851 31.5619 27.6165 31.5619 -17.6522 4.21483 27.6165 4.21483 38.5941 GPRESSAVG: 39803500 1.37781 32.4841 26.9132 31.8543 -16.3516 4.49557 25.5405 4.60186 39.9827 TIMING: 39803500 CPU: 10822.4, 0.00972367/step Wall: 10822.4, 0.00972367/step, 27.541 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39803500 1911.8477 10448.6970 6901.6915 96.3736 -81757.6894 913.6957 0.0000 0.0000 24556.8709 -36928.5130 312.0719 -61485.3840 -36750.6936 310.7568 35.8410 68.9130 350192.9768 7.6901 8.3363 PRESSURE: 39804000 384.475 -153.481 -163.219 -153.481 -132.313 -295.86 -163.219 -295.86 198.436 GPRESSURE: 39804000 321.319 55.2512 -252.869 -144.446 -124.481 -275.921 -6.45179 7.72294 292.22 PRESSAVG: 39804000 -47.0172 -33.9176 -15.2836 -33.9176 67.6049 -35.4161 -15.2836 -35.4161 25.6254 GPRESSAVG: 39804000 -49.6581 -34.5815 -15.3705 -33.3218 67.2789 -32.9071 -15.9925 -35.9043 27.1673 TIMING: 39804000 CPU: 10827.2, 0.00973135/step Wall: 10827.2, 0.00973135/step, 27.5613 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39804000 1948.1494 10496.2953 6885.6578 91.1120 -81356.8044 708.0939 0.0000 0.0000 24471.2561 -36756.2399 310.9839 -61227.4960 -36588.4690 311.8196 150.1992 163.0194 351157.1608 15.4044 14.9294 LDB: ============= START OF LOAD BALANCING ============== 10830.4 LDB: ============== END OF LOAD BALANCING =============== 10830.4 LDB: =============== DONE WITH MIGRATION ================ 10830.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10830.8 LDB: Largest compute 2463 load 0.043249 is 13.1% of average load 0.330380 LDB: Average compute 0.012498 is 3.8% of average load 0.330380 LDB: TIME 10830.8 LOAD: AVG 0.33038 MAX 0.36375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10830.8 LOAD: AVG 0.33038 MAX 0.36375 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10830.8 LOAD: AVG 0.33038 MAX 0.350033 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10830.8 LDB: =============== DONE WITH MIGRATION ================ 10830.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39804500 159.709 255.887 -122.583 255.887 -260.222 90.3386 -122.583 90.3386 718.09 GPRESSURE: 39804500 274.765 51.9165 -102.138 327.607 -168.256 148.242 143.02 183.53 608.981 PRESSAVG: 39804500 -19.138 20.474 16.8156 20.474 45.7759 -37.9637 16.8156 -37.9637 -6.81615 GPRESSAVG: 39804500 -20.4805 21.5887 16.0056 17.8738 45.4713 -41.0868 18.0128 -37.8501 -7.91644 TIMING: 39804500 CPU: 10832.1, 0.00978977/step Wall: 10832.1, 0.00978977/step, 27.7254 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39804500 1860.0344 10490.5157 6892.4138 111.9186 -81351.6374 755.2520 0.0000 0.0000 24496.4552 -36745.0477 311.3041 -61241.5029 -36561.5846 312.2132 205.8593 238.4965 351125.5241 6.6073 5.6914 PRESSURE: 39805000 -788.708 85.7148 168.868 85.7148 -235.78 226.576 168.868 226.576 356.94 GPRESSURE: 39805000 -620.272 133.63 361.343 1.83639 -298.093 191.643 141.286 244.271 236.446 PRESSAVG: 39805000 -6.05911 26.4752 -19.9396 26.4752 0.495954 27.7303 -19.9396 27.7303 18.2831 GPRESSAVG: 39805000 -4.11689 26.4246 -17.3929 28.3167 0.490756 29.0307 -22.3909 25.5019 18.7988 TIMING: 39805000 CPU: 10837, 0.00967788/step Wall: 10837, 0.00967788/step, 27.4072 hours remaining, 3878.378906 MB of memory 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 1978.5217 10307.0440 6909.0186 100.3507 -81026.0543 459.7935 0.0000 0.0000 24599.3102 -36672.0156 312.6112 -61271.3258 -36487.7370 312.0446 -222.5161 -227.3067 353641.6958 4.2400 5.0576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39805000 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: 39805500 67.5836 -304.55 -253.909 -304.55 19.5913 160.746 -253.909 160.746 -127.544 GPRESSURE: 39805500 123.078 -187.918 -239.85 -160.604 -79.4596 77.6119 -77.6749 182.92 -8.47566 PRESSAVG: 39805500 -3.59479 0.853183 72.6863 0.853183 1.78418 33.1149 72.6863 33.1149 -9.42014 GPRESSAVG: 39805500 -2.38375 -0.333734 71.1071 0.174921 1.03078 33.9999 74.6112 31.9862 -9.36967 TIMING: 39805500 CPU: 10841.8, 0.00971337/step Wall: 10841.8, 0.00971337/step, 27.5064 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39805500 1924.8155 10453.1899 6870.0482 90.0153 -81244.6871 640.1407 0.0000 0.0000 24379.5439 -36886.9337 309.8184 -61266.4776 -36709.9373 311.6149 -13.4565 11.7142 352117.5244 -3.7436 -3.5742 LDB: ============= START OF LOAD BALANCING ============== 10846 LDB: ============== END OF LOAD BALANCING =============== 10846 LDB: =============== DONE WITH MIGRATION ================ 10846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10846.4 LDB: Largest compute 78 load 0.042083 is 12.8% of average load 0.329762 LDB: Average compute 0.012408 is 3.8% of average load 0.329762 LDB: TIME 10846.4 LOAD: AVG 0.329762 MAX 0.365499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10846.4 LOAD: AVG 0.329762 MAX 0.365499 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10846.4 LOAD: AVG 0.329762 MAX 0.349186 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10846.4 LDB: =============== DONE WITH MIGRATION ================ 10846.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39806000 1112.76 -112.632 -97.7974 -112.632 431.303 -328.074 -97.7974 -328.074 1044.43 GPRESSURE: 39806000 994.263 -144.383 -111.885 -152.04 535.834 -233.832 -109.738 -275.891 1128.84 PRESSAVG: 39806000 45.0968 31.1279 -0.231715 31.1279 -18.5172 -2.22244 -0.231715 -2.22244 -29.3517 GPRESSAVG: 39806000 45.3238 30.2218 -0.391899 31.7015 -17.3751 -2.09795 -1.43283 -2.94502 -28.468 TIMING: 39806000 CPU: 10846.7, 0.00972945/step Wall: 10846.7, 0.00972945/step, 27.5506 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39806000 1859.2968 10418.4999 6907.5511 84.6411 -81963.4507 1086.5568 0.0000 0.0000 24490.9858 -37115.9192 311.2346 -61606.9050 -36948.4557 310.5176 862.8323 886.3138 350558.1788 -0.9240 -0.1731 PRESSURE: 39806500 82.5866 -201.097 124.708 -201.097 632.689 -24.6824 124.708 -24.6824 374.335 GPRESSURE: 39806500 166.552 -175.156 127.724 -228.472 629.691 28.7578 118.011 -101.774 314.161 PRESSAVG: 39806500 -72.1675 0.309338 69.1665 0.309338 62.6349 -34.8684 69.1665 -34.8684 -17.4991 GPRESSAVG: 39806500 -71.8111 0.531289 72.7814 0.805318 62.6923 -37.23 68.1223 -34.1499 -17.6825 TIMING: 39806500 CPU: 10851.5, 0.0096832/step Wall: 10851.5, 0.0096832/step, 27.4183 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39806500 1894.1017 10485.3641 6881.5917 95.4277 -81604.9405 797.7172 0.0000 0.0000 24338.7095 -37112.0285 309.2995 -61450.7379 -36937.3485 309.5177 363.2035 370.1344 351627.0192 -9.0105 -8.9338 PRESSURE: 39807000 855.448 170.541 183.806 170.541 409.665 -95.7215 183.806 -95.7215 642.92 GPRESSURE: 39807000 830.214 91.5081 178.518 181.833 471.976 -36.4385 165.366 -241.722 633.215 PRESSAVG: 39807000 -7.31711 -48.9498 1.9803 -48.9498 53.8161 -1.1997 1.9803 -1.1997 7.34597 GPRESSAVG: 39807000 -7.00884 -49.2548 2.58813 -49.11 52.9947 -1.39383 4.59757 -2.73616 7.2998 TIMING: 39807000 CPU: 10856.4, 0.00972624/step Wall: 10856.4, 0.00972624/step, 27.5388 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39807000 1873.0584 10344.0483 6833.5072 85.7778 -81423.6923 752.5035 0.0000 0.0000 24484.0649 -37050.7322 311.1467 -61534.7970 -36855.1843 310.4963 636.0107 645.1348 351169.2800 17.9483 17.7619 LDB: ============= START OF LOAD BALANCING ============== 10861.5 LDB: ============== END OF LOAD BALANCING =============== 10861.5 LDB: =============== DONE WITH MIGRATION ================ 10861.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10861.9 LDB: Largest compute 107 load 0.038690 is 11.7% of average load 0.329669 LDB: Average compute 0.012431 is 3.8% of average load 0.329669 LDB: TIME 10861.9 LOAD: AVG 0.329669 MAX 0.353189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10861.9 LOAD: AVG 0.329669 MAX 0.353189 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10861.9 LOAD: AVG 0.329669 MAX 0.349108 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10861.9 LDB: =============== DONE WITH MIGRATION ================ 10861.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39807500 351.303 -210.166 -370.705 -210.166 95.0616 146.747 -370.705 146.747 263.282 GPRESSURE: 39807500 452.771 -349.721 -348.966 -244.901 155.005 53.8053 -97.1252 326.387 218.718 PRESSAVG: 39807500 -42.971 -0.23001 11.1445 -0.23001 24.4356 -17.1742 11.1445 -17.1742 27.6076 GPRESSAVG: 39807500 -41.175 -1.02794 9.97166 0.445588 24.6618 -16.4928 9.57752 -14.2412 28.7031 TIMING: 39807500 CPU: 10861.3, 0.00973289/step Wall: 10861.3, 0.00973289/step, 27.5562 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39807500 1869.9334 10478.0425 6888.9010 95.6378 -81540.6279 668.8784 0.0000 0.0000 24425.7153 -37113.5195 310.4052 -61539.2348 -36914.0767 310.2539 236.5489 275.4981 350165.0058 3.0241 4.0633 PRESSURE: 39808000 97.0355 -118.685 54.47 -118.685 196.963 69.9762 54.47 69.9762 -326.525 GPRESSURE: 39808000 36.0824 -14.4736 -86.1337 -203.225 166.801 -13.8902 110.49 173.672 -154.861 PRESSAVG: 39808000 -30.3517 16.1075 -33.969 16.1075 27.4308 -42.098 -33.969 -42.098 -4.57631 GPRESSAVG: 39808000 -30.7612 17.2133 -35.393 14.4696 27.4166 -42.1738 -34.5016 -43.3258 -4.18631 TIMING: 39808000 CPU: 10866.2, 0.00981411/step Wall: 10866.2, 0.00981411/step, 27.7848 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39808000 1894.4882 10460.7477 6859.2832 96.1491 -81607.8606 752.6845 0.0000 0.0000 24300.6788 -37243.8291 308.8162 -61544.5079 -37067.5510 310.0580 -10.8423 16.0072 351170.0108 -2.4991 -2.5103 PRESSURE: 39808500 512.445 469.125 -237.513 469.125 313.941 374.105 -237.513 374.105 251.044 GPRESSURE: 39808500 481.789 506.631 -179.779 297.764 272.8 346.621 -157.58 335.434 328.904 PRESSAVG: 39808500 13.42 -50.5753 -4.75331 -50.5753 -6.32962 -35.0091 -4.75332 -35.0091 -13.3836 GPRESSAVG: 39808500 14.1312 -51.0547 -5.01632 -49.3059 -8.87297 -38.4014 -1.41492 -34.6322 -11.6938 TIMING: 39808500 CPU: 10871, 0.00974104/step Wall: 10871, 0.00974104/step, 27.5766 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39808500 1899.3577 10483.6769 6917.5440 84.3062 -81843.1798 850.1715 0.0000 0.0000 24450.9975 -37157.1260 310.7265 -61608.1235 -36959.8880 309.9057 359.1431 361.1644 349418.1549 -2.0977 -2.1452 LDB: ============= START OF LOAD BALANCING ============== 10877.1 LDB: ============== END OF LOAD BALANCING =============== 10877.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10877.1 LDB: ============= START OF LOAD BALANCING ============== 10877.5 LDB: Largest compute 78 load 0.042270 is 12.8% of average load 0.331030 LDB: Average compute 0.012478 is 3.8% of average load 0.331030 LDB: TIME 10877.5 LOAD: AVG 0.33103 MAX 0.357651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10877.5 LOAD: AVG 0.33103 MAX 0.357651 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10877.5 LOAD: AVG 0.33103 MAX 0.350649 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10877.5 LDB: =============== DONE WITH MIGRATION ================ 10877.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39809000 -42.4507 -192.512 -449.39 -192.512 -263.322 -369.742 -449.39 -369.742 475.28 GPRESSURE: 39809000 -125.147 72.5341 -466.802 -265.953 -124.138 -137.68 -217.544 -671.524 484.314 PRESSAVG: 39809000 6.05186 41.2382 6.79799 41.2382 31.2282 -24.9472 6.79799 -24.9472 -18.3967 GPRESSAVG: 39809000 6.98537 40.8078 6.67731 40.3963 31.6264 -22.9124 7.97146 -24.8385 -18.8962 TIMING: 39809000 CPU: 10875.9, 0.00975191/step Wall: 10875.9, 0.00975191/step, 27.606 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39809000 1892.1988 10453.4219 6850.1570 86.1451 -81653.8535 608.0978 0.0000 0.0000 24481.2680 -37282.5648 311.1111 -61763.8328 -37105.5578 309.5822 56.5024 78.3432 350062.9806 6.2944 6.5719 PRESSURE: 39809500 -468.914 145.144 243.397 145.144 -188.472 56.7673 243.397 56.7673 68.2983 GPRESSURE: 39809500 -517.189 273.765 38.4594 66.2005 4.94926 -29.924 379.101 71.4867 -22.963 PRESSAVG: 39809500 33.0079 -4.85059 18.5119 -4.85059 -33.3176 -63.671 18.5119 -63.671 15.8321 GPRESSAVG: 39809500 34.4867 -5.10616 17.8728 -9.03354 -34.1056 -63.3564 19.9457 -65.0794 18.1653 TIMING: 39809500 CPU: 10880.8, 0.00970235/step Wall: 10880.8, 0.00970235/step, 27.4644 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39809500 1971.8772 10493.7841 6891.5455 105.0104 -81548.6696 492.8307 0.0000 0.0000 24422.1752 -37171.4464 310.3602 -61593.6217 -37006.5868 309.4013 -196.3626 -178.4008 350463.7633 5.1741 6.1821 WRITING COORDINATES TO DCD FILE AT STEP 39810000 WRITING COORDINATES TO RESTART FILE AT STEP 39810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39810000 354.86 -185.911 -187.786 -185.911 370.703 -396.601 -187.786 -396.601 306.212 GPRESSURE: 39810000 346.477 -278.577 -34.8361 -370.332 426.517 -445.923 -308.863 -310.646 318.35 PRESSAVG: 39810000 17.4022 -25.5834 -25.6182 -25.5834 -51.0943 -31.2248 -25.6182 -31.2248 9.28745 GPRESSAVG: 39810000 17.6484 -25.2868 -25.198 -25.6246 -51.9871 -29.0078 -25.5636 -31.9461 9.90602 TIMING: 39810000 CPU: 10885.6, 0.00969696/step Wall: 10885.6, 0.00969696/step, 27.4478 hours remaining, 3878.378906 MB of memory 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 1903.6910 10325.8188 6922.7793 92.9163 -81441.7760 721.8615 0.0000 0.0000 24197.3216 -37277.3874 307.5027 -61474.7090 -37097.2523 309.5225 343.9247 363.7814 351665.3626 -8.1349 -8.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39810000 WRITING VELOCITIES TO RESTART FILE AT STEP 39810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39810500 -262.888 122.69 -6.88859 122.69 104.884 178.53 -6.88859 178.53 -199.297 GPRESSURE: 39810500 -189.813 -6.98473 185.197 -15.3553 54.3391 205.007 -127.826 107.985 -165.981 PRESSAVG: 39810500 -14.0892 -36.8569 -19.5655 -36.8569 5.97259 -45.5504 -19.5655 -45.5504 -6.35005 GPRESSAVG: 39810500 -14.1659 -39.1553 -18.7848 -37.679 4.51301 -45.5866 -21.2686 -44.3443 -6.54485 TIMING: 39810500 CPU: 10890.4, 0.00965187/step Wall: 10890.4, 0.00965187/step, 27.3188 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39810500 1898.6471 10419.1176 6833.8723 87.9792 -81604.4135 600.6882 0.0000 0.0000 24150.5006 -37613.6084 306.9077 -61764.1090 -37430.8582 308.4765 -119.1001 -100.4851 350036.2465 -4.8222 -5.3992 LDB: ============= START OF LOAD BALANCING ============== 10892.6 LDB: ============== END OF LOAD BALANCING =============== 10892.6 LDB: =============== DONE WITH MIGRATION ================ 10892.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10893 LDB: Largest compute 78 load 0.041862 is 12.7% of average load 0.330874 LDB: Average compute 0.012482 is 3.8% of average load 0.330874 LDB: TIME 10893 LOAD: AVG 0.330874 MAX 0.359124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10893 LOAD: AVG 0.330874 MAX 0.359124 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10893 LOAD: AVG 0.330874 MAX 0.349013 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10893 LDB: =============== DONE WITH MIGRATION ================ 10893 Info: useSync: 1 useProxySync: 0 PRESSURE: 39811000 -182.902 205.346 -27.9815 205.346 -354.973 58.0504 -27.9815 58.0504 -23.3461 GPRESSURE: 39811000 -263.498 330.389 -107.105 18.4993 -307.92 202.723 -18.9722 61.543 40.9511 PRESSAVG: 39811000 -72.0628 -22.3665 -43.7096 -22.3665 59.1228 19.3957 -43.7096 19.3957 10.5635 GPRESSAVG: 39811000 -73.7978 -23.7553 -42.6781 -22.4119 60.5459 19.4857 -44.6491 16.8694 10.6906 TIMING: 39811000 CPU: 10895.3, 0.0097956/step Wall: 10895.3, 0.0097956/step, 27.7243 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39811000 1909.8998 10449.5028 6877.3459 81.4649 -81698.5332 660.7899 0.0000 0.0000 24223.2127 -37496.3172 307.8317 -61719.5299 -37326.5648 309.0856 -187.0738 -176.8224 350802.6258 -0.7922 -0.8538 PRESSURE: 39811500 305.161 -273.146 199.969 -273.146 481.258 -157.759 199.969 -157.759 -476.025 GPRESSURE: 39811500 316.791 -321.706 259.256 -91.8858 363.677 -205.343 259.889 78.3529 -358.973 PRESSAVG: 39811500 -56.8908 20.426 -19.6181 20.426 15.8119 -21.4678 -19.6181 -21.4678 9.52602 GPRESSAVG: 39811500 -56.8697 19.8548 -18.2527 20.0808 15.8749 -23.2331 -19.6639 -20.4773 8.68681 TIMING: 39811500 CPU: 10900.2, 0.00981064/step Wall: 10900.2, 0.00981064/step, 27.7655 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39811500 1904.9587 10534.4025 6903.0158 87.0959 -81594.2497 651.9926 0.0000 0.0000 24376.7101 -37136.0742 309.7824 -61512.7843 -36952.7342 308.7253 103.4646 107.1649 350069.5774 -10.5176 -10.7694 PRESSURE: 39812000 214.161 142.196 165.086 142.196 -722.02 92.8678 165.086 92.8678 446.185 GPRESSURE: 39812000 89.9426 94.8278 76.2603 150.653 -507.691 128.784 112.175 -123.653 425.229 PRESSAVG: 39812000 -15.8656 11.4427 -47.0756 11.4427 -5.86924 24.3495 -47.0756 24.3495 -11.2015 GPRESSAVG: 39812000 -14.679 11.1891 -46.903 13.4374 -4.35788 23.5379 -47.0029 22.1341 -11.5328 TIMING: 39812000 CPU: 10905.1, 0.00975925/step Wall: 10905.1, 0.00975925/step, 27.6187 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39812000 1902.3972 10313.2830 6853.7275 87.0954 -81365.3786 615.8166 0.0000 0.0000 24524.3065 -37068.7525 311.6581 -61593.0590 -36895.2308 309.5649 -20.5582 2.4936 350955.2250 -10.9788 -10.1899 LDB: ============= START OF LOAD BALANCING ============== 10908.3 LDB: ============== END OF LOAD BALANCING =============== 10908.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10908.3 LDB: ============= START OF LOAD BALANCING ============== 10908.7 LDB: Largest compute 107 load 0.040531 is 12.3% of average load 0.328843 LDB: Average compute 0.012470 is 3.8% of average load 0.328843 LDB: TIME 10908.7 LOAD: AVG 0.328843 MAX 0.35596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10908.7 LOAD: AVG 0.328843 MAX 0.35596 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10908.7 LOAD: AVG 0.328843 MAX 0.347197 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10908.7 LDB: =============== DONE WITH MIGRATION ================ 10908.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39812500 415.085 -213.077 131.585 -213.077 -145.295 -217.797 131.585 -217.797 96.3521 GPRESSURE: 39812500 499.512 -192.852 25.6186 -233.174 -107.71 -173.304 119.554 -151.186 69.8512 PRESSAVG: 39812500 -11.3886 9.92762 -24.7752 9.92762 63.2534 4.91585 -24.7752 4.91585 5.57514 GPRESSAVG: 39812500 -12.8113 10.1372 -25.6219 9.71763 62.0709 6.38741 -26.2112 5.75251 6.16868 TIMING: 39812500 CPU: 10910, 0.00975954/step Wall: 10910, 0.00975954/step, 27.6182 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39812500 1936.2608 10261.7386 6918.1004 110.3885 -81511.2397 717.4584 0.0000 0.0000 24557.6081 -37009.6850 312.0813 -61567.2930 -36836.5767 310.5286 122.0474 153.8844 351076.7066 19.1466 18.4761 PRESSURE: 39813000 -322.492 -185.061 83.7624 -185.061 -450.672 -180.803 83.7624 -180.803 777.291 GPRESSURE: 39813000 -186.268 -283.865 -93.5036 -258.252 -407.253 -106.843 32.3193 -124.999 618.11 PRESSAVG: 39813000 -9.17143 -18.0259 21.482 -18.0259 2.09079 78.1698 21.482 78.1698 14.1129 GPRESSAVG: 39813000 -7.95099 -16.6983 21.8622 -20.8665 2.41823 78.365 20.8499 79.4547 14.1263 TIMING: 39813000 CPU: 10914.9, 0.00973299/step Wall: 10914.9, 0.00973298/step, 27.5416 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39813000 1897.7099 10456.8468 6855.8796 100.6194 -81387.8881 581.1919 0.0000 0.0000 24355.0750 -37140.5655 309.5075 -61495.6405 -36962.7810 310.3029 1.3757 8.1966 351703.5801 2.3441 2.8645 PRESSURE: 39813500 -897.503 175.801 -201.822 175.801 -380.025 127.687 -201.822 127.687 394.238 GPRESSURE: 39813500 -784.76 -135.018 -197.706 277.137 -411.132 105.819 -123.343 130.47 359.625 PRESSAVG: 39813500 21.8804 23.7258 -25.0644 23.7258 -2.15173 -1.53087 -25.0644 -1.53087 -18.9477 GPRESSAVG: 39813500 23.2106 23.2387 -25.6425 25.6404 -0.649573 -0.42731 -23.1944 -3.77466 -18.5978 TIMING: 39813500 CPU: 10919.7, 0.00974959/step Wall: 10919.7, 0.00974959/step, 27.5873 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39813500 1911.4308 10489.6189 6819.4709 92.8025 -81175.8922 453.7623 0.0000 0.0000 24283.3365 -37125.4703 308.5958 -61408.8068 -36951.1794 309.4711 -294.4298 -278.7557 351462.1609 0.2603 1.3211 LDB: ============= START OF LOAD BALANCING ============== 10923.9 LDB: ============== END OF LOAD BALANCING =============== 10923.9 LDB: =============== DONE WITH MIGRATION ================ 10923.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10924.3 LDB: Largest compute 78 load 0.043658 is 13.3% of average load 0.328885 LDB: Average compute 0.012438 is 3.8% of average load 0.328885 LDB: TIME 10924.3 LOAD: AVG 0.328885 MAX 0.356575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10924.3 LOAD: AVG 0.328885 MAX 0.356575 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10924.3 LOAD: AVG 0.328885 MAX 0.348368 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10924.3 LDB: =============== DONE WITH MIGRATION ================ 10924.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39814000 -92.5482 328.783 -286.358 328.783 -234.856 70.5558 -286.358 70.5558 -258.549 GPRESSURE: 39814000 -62.5141 295.928 -129.662 157.717 -171.816 46.3412 -215.325 119.807 -310.714 PRESSAVG: 39814000 106.237 9.78965 -5.0401 9.78965 -38.4176 2.46484 -5.0401 2.46484 26.2178 GPRESSAVG: 39814000 104.284 11.3426 -5.30325 10.7797 -39.6564 2.41536 -6.59192 2.0786 27.1296 TIMING: 39814000 CPU: 10924.6, 0.00977464/step Wall: 10924.6, 0.00977464/step, 27.6568 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39814000 1933.7328 10355.7437 6904.1233 87.8702 -81445.7155 681.7090 0.0000 0.0000 24426.3424 -37056.1940 310.4131 -61482.5364 -36880.2978 310.3985 -195.3178 -181.6811 351466.2062 31.3456 30.5857 PRESSURE: 39814500 167.981 -1.41816 -120.215 -1.41816 -158.209 -39.2082 -120.215 -39.2082 609.385 GPRESSURE: 39814500 211.371 -150.48 -124.995 -19.6261 -25.8542 -72.7726 -151.46 21.7653 512.005 PRESSAVG: 39814500 63.0777 7.13563 -17.2413 7.13563 -25.4666 -7.73135 -17.2413 -7.73135 28.0698 GPRESSAVG: 39814500 61.8285 7.22664 -17.6392 7.11839 -22.7731 -6.43935 -16.4884 -6.35474 26.9981 TIMING: 39814500 CPU: 10929.5, 0.00972302/step Wall: 10929.5, 0.00972302/step, 27.5094 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39814500 1873.0597 10462.6770 6895.8554 83.6741 -81600.9745 790.4741 0.0000 0.0000 24479.7726 -37015.4616 311.0921 -61495.2342 -36831.9526 310.7613 206.3857 232.5074 351846.4404 21.8937 22.0179 PRESSURE: 39815000 188.613 40.8513 161.918 40.8513 122.03 -90.5368 161.918 -90.5368 52.8546 GPRESSURE: 39815000 333.385 110.566 210.728 -118.087 31.2342 -230.079 143.689 27.2761 80.4758 PRESSAVG: 39815000 39.0375 41.5685 18.1227 41.5685 17.7994 16.1547 18.1227 16.1547 11.513 GPRESSAVG: 39815000 37.9647 41.9513 18.0863 40.2049 16.0748 13.8077 17.2981 16.3879 12.8746 TIMING: 39815000 CPU: 10934.4, 0.00975496/step Wall: 10934.4, 0.00975496/step, 27.5984 hours remaining, 3878.378906 MB of memory 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 1883.7672 10411.4980 6821.4638 79.8091 -81331.2954 763.8351 0.0000 0.0000 24436.7326 -36934.1896 310.5452 -61370.9222 -36766.8207 310.5529 121.1660 148.3651 350929.5059 22.7833 22.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39815000 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 LDB: ============= START OF LOAD BALANCING ============== 10939.6 LDB: ============== END OF LOAD BALANCING =============== 10939.6 LDB: =============== DONE WITH MIGRATION ================ 10939.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10940 LDB: Largest compute 78 load 0.048038 is 14.5% of average load 0.330813 LDB: Average compute 0.012426 is 3.8% of average load 0.330813 LDB: TIME 10940 LOAD: AVG 0.330813 MAX 0.360075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10940 LOAD: AVG 0.330813 MAX 0.360075 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10940 LOAD: AVG 0.330813 MAX 0.350478 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10940 LDB: =============== DONE WITH MIGRATION ================ 10940 Info: useSync: 1 useProxySync: 0 PRESSURE: 39815500 160.972 -211.264 326.127 -211.264 -132.592 -93.6882 326.127 -93.6882 134.247 GPRESSURE: 39815500 289.836 -96.9715 377.989 -196.701 -88.776 3.99438 306.732 -190.519 10.9533 PRESSAVG: 39815500 73.7132 -57.8797 16.1708 -57.8797 -18.1593 9.81077 16.1708 9.81077 -2.49644 GPRESSAVG: 39815500 74.1228 -56.5943 16.6654 -55.9872 -18.7875 10.6369 18.2219 8.34757 -3.82973 TIMING: 39815500 CPU: 10939.4, 0.0100343/step Wall: 10939.4, 0.0100343/step, 28.3872 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39815500 1870.6750 10429.0270 6875.7632 85.8549 -81409.5716 716.5234 0.0000 0.0000 24191.0969 -37240.6312 307.4236 -61431.7281 -37058.8943 309.9405 54.2090 70.6710 350377.4381 17.6858 17.1686 PRESSURE: 39816000 -77.1587 31.5389 -90.4187 31.5389 -130.529 476.493 -90.4187 476.493 -626.48 GPRESSURE: 39816000 -99.8674 55.209 -262.171 23.1667 -36.7122 395.931 -64.6225 564.152 -557.213 PRESSAVG: 39816000 -6.64631 -5.78066 -15.4182 -5.78066 18.4043 34.2222 -15.4182 34.2222 -15.4125 GPRESSAVG: 39816000 -8.02285 -5.6524 -14.7551 -6.67878 21.6581 31.2256 -16.2223 36.9555 -15.0974 TIMING: 39816000 CPU: 10944.3, 0.00974051/step Wall: 10944.3, 0.00974051/step, 27.5548 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39816000 1880.2187 10414.6128 6877.8590 105.0300 -81203.4899 520.4798 0.0000 0.0000 24378.1095 -37027.1802 309.8002 -61405.2896 -36862.3811 309.4319 -278.0559 -231.2642 349294.0583 -1.2182 -0.4874 PRESSURE: 39816500 472.164 -203.458 157.621 -203.458 -372.258 -111.716 157.621 -111.716 238.091 GPRESSURE: 39816500 383.789 -146.604 155.321 -79.736 -274.519 -98.0002 158.898 -127.621 328.903 PRESSAVG: 39816500 38.5603 34.1754 -6.58025 34.1754 -44.2793 48.3579 -6.58025 48.3579 -21.1563 GPRESSAVG: 39816500 38.6079 36.3856 -7.71482 32.7635 -45.3961 48.9464 -7.46678 45.8146 -20.8846 TIMING: 39816500 CPU: 10949.2, 0.00980267/step Wall: 10949.2, 0.00980267/step, 27.7293 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39816500 1931.5888 10419.6294 6872.5380 89.8031 -81420.3752 780.8323 0.0000 0.0000 24436.3128 -36889.6708 310.5398 -61325.9836 -36716.9018 310.3754 112.6658 146.0575 349811.7635 -8.9584 -9.2243 LDB: ============= START OF LOAD BALANCING ============== 10955.3 LDB: ============== END OF LOAD BALANCING =============== 10955.3 LDB: =============== DONE WITH MIGRATION ================ 10955.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10955.6 LDB: Largest compute 78 load 0.043413 is 13.1% of average load 0.330648 LDB: Average compute 0.012483 is 3.8% of average load 0.330648 LDB: TIME 10955.6 LOAD: AVG 0.330648 MAX 0.356591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10955.6 LOAD: AVG 0.330648 MAX 0.356591 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10955.6 LOAD: AVG 0.330648 MAX 0.349753 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10955.7 LDB: =============== DONE WITH MIGRATION ================ 10955.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39817000 -170.244 -298.252 -312.398 -298.252 307.005 -297.5 -312.398 -297.5 555.428 GPRESSURE: 39817000 -105.035 -313.698 -293.453 -138.709 324.789 -160.708 -387.772 -160.045 551.209 PRESSAVG: 39817000 8.2281 -25.0582 -43.2247 -25.0582 -0.295195 -78.383 -43.2247 -78.383 12.6 GPRESSAVG: 39817000 7.03418 -25.6264 -42.2632 -23.7217 2.76907 -77.524 -42.9126 -78.008 12.6708 TIMING: 39817000 CPU: 10954, 0.00978067/step Wall: 10954, 0.00978067/step, 27.6657 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39817000 1917.5161 10412.7338 6814.0312 87.0926 -81743.9785 852.7818 0.0000 0.0000 24675.7204 -36984.1027 313.5823 -61659.8231 -36789.5395 311.2271 230.7299 256.9877 349898.7945 6.8443 7.4913 PRESSURE: 39817500 559.905 2.72792 133.064 2.72792 241.222 -47.9471 133.064 -47.9471 142.66 GPRESSURE: 39817500 642.865 160.115 134.566 -60.5801 34.3515 -44.0024 148.966 77.2686 268.452 PRESSAVG: 39817500 -27.9509 -24.1392 9.00544 -24.1392 11.4938 2.63753 9.00544 2.63753 21.1702 GPRESSAVG: 39817500 -26.1729 -23.5695 7.38431 -25.8444 9.98467 1.58787 8.37243 4.24892 22.9333 TIMING: 39817500 CPU: 10958.9, 0.00972812/step Wall: 10958.9, 0.00972812/step, 27.5157 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39817500 1923.3563 10530.0260 6843.4376 98.8738 -81349.2681 480.9100 0.0000 0.0000 24525.8415 -36946.8229 311.6776 -61472.6644 -36770.4079 311.3167 314.5956 315.2230 348958.6534 1.5710 2.2484 PRESSURE: 39818000 320.257 252.013 -350.302 252.013 -366.714 -164.445 -350.302 -164.445 -344.086 GPRESSURE: 39818000 162.413 184.759 -326.412 117.826 -226.247 -116.09 -183.864 -163.246 -298.415 PRESSAVG: 39818000 49.9296 2.74333 -0.800725 2.74333 7.47849 45.6974 -0.800725 45.6974 22.3175 GPRESSAVG: 39818000 49.8833 5.41916 -1.28784 1.00568 8.05743 44.6126 0.177376 47.6328 23.0025 TIMING: 39818000 CPU: 10963.8, 0.00977936/step Wall: 10963.8, 0.00977936/step, 27.6593 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39818000 1910.6343 10486.1006 6864.7271 97.7973 -81424.2982 584.1836 0.0000 0.0000 24614.4039 -36866.4514 312.8030 -61480.8554 -36694.6917 311.9134 -130.1808 -120.7494 350165.4127 26.5752 26.9811 PRESSURE: 39818500 827.381 314.829 221.455 314.829 792.587 -108.871 221.455 -108.871 489.057 GPRESSURE: 39818500 978.642 329.808 114.076 308.761 781.487 -98.2711 208.815 -21.6255 401.026 PRESSAVG: 39818500 53.1984 -15.7547 26.5618 -15.7547 -29.713 37.9786 26.5618 37.9786 2.28267 GPRESSAVG: 39818500 55.1253 -14.7001 27.3978 -15.636 -29.852 38.8905 25.1453 35.7544 2.28697 TIMING: 39818500 CPU: 10968.7, 0.0097775/step Wall: 10968.7, 0.0097775/step, 27.6527 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39818500 1880.4458 10500.3820 6933.6344 93.8372 -81898.8972 970.8953 0.0000 0.0000 24322.5207 -37197.1819 309.0938 -61519.7025 -37014.5882 310.0682 703.0082 720.3853 350329.9636 8.5894 9.1868 LDB: ============= START OF LOAD BALANCING ============== 10970.9 LDB: ============== END OF LOAD BALANCING =============== 10970.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10970.9 LDB: ============= START OF LOAD BALANCING ============== 10971.3 LDB: Largest compute 2735 load 0.043590 is 13.2% of average load 0.329744 LDB: Average compute 0.012454 is 3.8% of average load 0.329744 LDB: TIME 10971.3 LOAD: AVG 0.329744 MAX 0.353961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10971.3 LOAD: AVG 0.329744 MAX 0.353961 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10971.3 LOAD: AVG 0.329744 MAX 0.34893 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10971.3 LDB: =============== DONE WITH MIGRATION ================ 10971.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39819000 171.65 -209.317 462.209 -209.317 151.406 191.733 462.209 191.733 -121.621 GPRESSURE: 39819000 310.509 -203.439 284.302 -240.939 233.545 256.631 363.458 330.438 -230.871 PRESSAVG: 39819000 -1.87321 -73.8019 70.9722 -73.8019 14.3056 69.7978 70.9722 69.7978 -2.69588 GPRESSAVG: 39819000 -2.94907 -74.8556 72.6187 -74.2653 14.2497 69.6794 71.0142 68.542 -1.26363 TIMING: 39819000 CPU: 10973.6, 0.00972656/step Wall: 10973.6, 0.00972656/step, 27.5072 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39819000 1954.4239 10336.1096 6853.7742 84.6335 -81759.2771 859.4589 0.0000 0.0000 24402.5410 -37268.3360 310.1107 -61670.8770 -37104.4388 310.0385 67.1449 104.3941 351366.6214 3.2455 3.3457 PRESSURE: 39819500 -393.114 28.9276 -313.872 28.9276 -110.015 139.157 -313.872 139.157 -238.201 GPRESSURE: 39819500 -373.998 -78.7606 -342.469 -26.0795 -113.657 28.5857 -168.698 139.416 -167.387 PRESSAVG: 39819500 13.3398 -35.124 -9.00333 -35.124 5.32772 6.492 -9.00333 6.492 -31.6832 GPRESSAVG: 39819500 13.88 -35.6292 -10.3316 -36.4285 7.29588 5.94782 -8.42432 7.61333 -31.4733 TIMING: 39819500 CPU: 10978.4, 0.00974532/step Wall: 10978.4, 0.00974532/step, 27.5589 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39819500 1915.8576 10535.6335 6835.0804 88.4983 -81096.0726 356.3591 0.0000 0.0000 24258.9548 -37105.6889 308.2860 -61364.6437 -36942.9959 310.0791 -247.1097 -218.3475 349989.5623 -4.3386 -3.4325 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 256.192 -239.917 -56.4461 -239.917 -283.9 150.397 -56.4461 150.397 -323.386 GPRESSURE: 39820000 291.728 -173.646 81.0473 -150.997 -185.398 219.222 98.2558 38.5397 -426.086 PRESSAVG: 39820000 15.3764 -41.189 -15.9693 -41.189 4.14818 43.4747 -15.9693 43.4747 29.4547 GPRESSAVG: 39820000 15.7673 -38.3216 -14.8283 -41.6181 4.30544 43.4185 -16.1477 43.5905 30.4638 TIMING: 39820000 CPU: 10983.3, 0.00979647/step Wall: 10983.3, 0.00979647/step, 27.7022 hours remaining, 3878.378906 MB of memory 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 1945.3242 10384.8457 6875.4376 84.7965 -81483.9716 564.0250 0.0000 0.0000 24399.8808 -37229.6618 310.0769 -61629.5425 -37039.3205 310.2595 -117.0312 -106.5855 350107.9224 16.3264 16.8455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39820000 LDB: ============= START OF LOAD BALANCING ============== 10986.5 LDB: ============== END OF LOAD BALANCING =============== 10986.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10986.5 LDB: ============= START OF LOAD BALANCING ============== 10986.9 LDB: Largest compute 2466 load 0.042308 is 12.8% of average load 0.329607 LDB: Average compute 0.012475 is 3.8% of average load 0.329607 LDB: TIME 10986.9 LOAD: AVG 0.329607 MAX 0.357401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 10986.9 LOAD: AVG 0.329607 MAX 0.357401 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 10986.9 LOAD: AVG 0.329607 MAX 0.348713 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 10986.9 LDB: =============== DONE WITH MIGRATION ================ 10986.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39820500 -40.048 -167.696 -186.384 -167.696 -139.969 10.5087 -186.384 10.5087 -644.622 GPRESSURE: 39820500 -22.8877 -178.191 -262.644 -142.244 -96.9343 53.8456 -12.8636 48.8134 -646.978 PRESSAVG: 39820500 18.6357 14.0545 30.3361 14.0545 -29.5496 66.4478 30.3361 66.4478 -34.5268 GPRESSAVG: 39820500 18.4229 12.2889 29.4763 14.5204 -30.4466 65.5642 31.4243 65.5346 -33.1471 TIMING: 39820500 CPU: 10988.2, 0.00979957/step Wall: 10988.2, 0.00979957/step, 27.7097 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39820500 1933.1019 10415.8760 6876.5392 80.1355 -81357.3845 633.1035 0.0000 0.0000 24580.9804 -36837.6480 312.3783 -61418.6284 -36659.5933 310.9243 -274.8796 -255.5999 350983.7807 -15.1469 -15.0570 PRESSURE: 39821000 -209.034 145.775 -365.166 145.775 721.33 -105.554 -365.166 -105.554 133.235 GPRESSURE: 39821000 5.2036 126.089 -321.845 155.798 575.34 63.8146 -276.761 -199.231 186.282 PRESSAVG: 39821000 22.7539 6.67945 26.6053 6.67945 17.3959 -12.751 26.6053 -12.751 -18.773 GPRESSAVG: 39821000 22.3853 7.24114 25.4792 6.12179 17.5445 -11.7419 26.1779 -11.7877 -19.2989 TIMING: 39821000 CPU: 10993.1, 0.00972199/step Wall: 10993.1, 0.00972199/step, 27.4889 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39821000 1877.7552 10354.9335 6911.4438 94.7482 -81626.1488 777.2896 0.0000 0.0000 24489.7994 -37120.1792 311.2196 -61609.9785 -36940.0685 310.8648 215.1770 255.6086 350590.4290 7.1256 6.8770 PRESSURE: 39821500 -184.715 174.485 -156.522 174.485 261.921 75.5037 -156.522 75.5037 31.9694 GPRESSURE: 39821500 48.3176 74.6237 -183.878 205.404 81.1426 130.171 -237.267 4.40303 -29.937 PRESSAVG: 39821500 -40.1434 14.6531 -33.16 14.6531 56.7884 21.306 -33.16 21.306 32.8403 GPRESSAVG: 39821500 -40.9979 14.4959 -32.6372 14.6393 57.437 23.825 -34.1317 17.1046 32.5091 TIMING: 39821500 CPU: 10998, 0.00977601/step Wall: 10998, 0.00977601/step, 27.6403 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39821500 1918.0163 10451.3791 6908.6453 80.4400 -81350.2436 485.4604 0.0000 0.0000 24493.9918 -37012.3107 311.2728 -61506.3024 -36828.8874 310.3656 36.3916 33.1744 351197.6746 16.4951 16.3161 LDB: ============= START OF LOAD BALANCING ============== 11002.1 LDB: ============== END OF LOAD BALANCING =============== 11002.1 LDB: =============== DONE WITH MIGRATION ================ 11002.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11002.5 LDB: Largest compute 2663 load 0.040420 is 12.2% of average load 0.330050 LDB: Average compute 0.012474 is 3.8% of average load 0.330050 LDB: TIME 11002.5 LOAD: AVG 0.33005 MAX 0.352922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11002.5 LOAD: AVG 0.33005 MAX 0.352922 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11002.5 LOAD: AVG 0.33005 MAX 0.34909 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11002.5 LDB: =============== DONE WITH MIGRATION ================ 11002.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39822000 -548.961 19.9386 192.856 19.9386 -299.533 15.7697 192.856 15.7697 -116.127 GPRESSURE: 39822000 -400.344 -11.34 235.968 98.2242 -253.133 26.0476 92.6158 -20.3125 -263.963 PRESSAVG: 39822000 14.4613 37.2492 -46.0984 37.2492 -0.36977 16.8134 -46.0984 16.8134 -7.28411 GPRESSAVG: 39822000 14.8919 37.8926 -47.004 37.042 -0.788335 14.8557 -45.2603 17.5263 -6.63626 TIMING: 39822000 CPU: 11002.9, 0.0097767/step Wall: 11002.9, 0.00977671/step, 27.6409 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39822000 1878.1648 10311.1216 6916.8651 87.2559 -81434.4703 583.0401 0.0000 0.0000 24540.4872 -37117.5356 311.8637 -61658.0228 -36934.1760 310.7617 -321.5402 -305.8135 351450.6391 2.2691 2.4891 PRESSURE: 39822500 13.8136 -33.2976 -9.28481 -33.2976 -391.561 122.266 -9.28481 122.266 -279.347 GPRESSURE: 39822500 162.612 -92.599 43.4766 158.237 -379.729 112.858 43.2942 -154.277 -379.37 PRESSAVG: 39822500 20.1285 45.5311 34.6833 45.5311 -51.1685 -15.0824 34.6833 -15.0824 -6.18072 GPRESSAVG: 39822500 20.7443 45.5946 33.0745 44.9751 -47.4372 -15.8071 35.1546 -15.0105 -8.40705 TIMING: 39822500 CPU: 11007.7, 0.00975323/step Wall: 11007.7, 0.00975322/step, 27.5732 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39822500 1955.0627 10378.6971 6969.6982 92.3205 -81829.6603 706.8347 0.0000 0.0000 24449.3617 -37277.6854 310.7057 -61727.0470 -37110.7495 309.4651 -219.0313 -198.8289 349559.8661 -12.4069 -11.7000 PRESSURE: 39823000 18.912 -124.947 -424.998 -124.947 -1180.54 -139.277 -424.998 -139.277 -117.29 GPRESSURE: 39823000 23.0914 -232.316 -390.954 -10.7021 -1205.87 -122.196 -197.189 -102.817 -83.1383 PRESSAVG: 39823000 29.8886 -13.161 9.35751 -13.161 -31.3615 27.3329 9.35751 27.3329 14.5325 GPRESSAVG: 39823000 30.252 -14.2177 10.477 -11.8746 -32.58 27.3657 8.44607 24.3085 15.0934 TIMING: 39823000 CPU: 11012.6, 0.00978086/step Wall: 11012.6, 0.00978086/step, 27.6499 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39823000 1961.7818 10461.9898 6909.6602 95.7286 -81537.5032 648.5633 0.0000 0.0000 24216.7262 -37243.0533 307.7493 -61459.7795 -37063.6828 310.0470 -426.3057 -421.9738 351011.0459 4.3532 4.2551 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 2465 load 0.044553 is 13.5% of average load 0.331182 LDB: Average compute 0.012465 is 3.8% of average load 0.331182 LDB: TIME 11018.1 LOAD: AVG 0.331182 MAX 0.356144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11018.1 LOAD: AVG 0.331182 MAX 0.356144 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11018.1 LOAD: AVG 0.331182 MAX 0.350765 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11018.1 LDB: =============== DONE WITH MIGRATION ================ 11018.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39823500 389.237 347.382 280.241 347.382 330.367 -287.256 280.241 -287.256 179.224 GPRESSURE: 39823500 367.723 198.246 235.178 267.567 368.64 -395.471 62.1746 16.1203 167.883 PRESSAVG: 39823500 30.0637 40.7396 -4.49925 40.7396 -39.2745 65.9304 -4.49925 65.9304 17.8868 GPRESSAVG: 39823500 29.1796 38.3951 -5.41038 42.1916 -39.4504 67.5671 -6.25434 65.4574 17.7343 TIMING: 39823500 CPU: 11017.5, 0.00975807/step Wall: 11017.5, 0.00975808/step, 27.5842 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39823500 1866.5786 10456.7505 6953.2975 81.5271 -81952.4490 918.6147 0.0000 0.0000 24340.4289 -37335.2517 309.3213 -61675.6806 -37150.5772 310.0984 299.6092 301.4156 350371.9102 2.8920 2.4878 PRESSURE: 39824000 -4.5686 -198.983 -58.1836 -198.983 -188.013 24.8644 -58.1836 24.8644 103.01 GPRESSURE: 39824000 147.725 -221.166 -4.96204 -113.779 -282.951 -25.0584 83.7657 27.3355 102.226 PRESSAVG: 39824000 3.77608 17.5438 21.0029 17.5438 -22.4581 19.2828 21.0029 19.2828 -26.6604 GPRESSAVG: 39824000 5.41304 18.2561 21.2169 15.5243 -22.3235 19.2889 21.2542 19.4701 -27.2878 TIMING: 39824000 CPU: 11022.4, 0.00974392/step Wall: 11022.4, 0.00974392/step, 27.5428 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39824000 1856.7982 10335.8753 6848.1117 101.5227 -81479.3364 641.2315 0.0000 0.0000 24296.2929 -37399.5042 308.7605 -61695.7971 -37214.3785 308.6907 -29.8572 -11.0000 350868.9420 -15.1141 -14.7327 PRESSURE: 39824500 86.1239 228.88 62.1302 228.88 174.175 41.6363 62.1302 41.6363 27.8365 GPRESSURE: 39824500 102.705 197.317 47.5425 47.6507 344.352 1.28466 -6.28216 46.8123 -35.8802 PRESSAVG: 39824500 -24.7546 0.546088 1.85523 0.546088 48.7017 -19.3993 1.85523 -19.3993 -0.738626 GPRESSAVG: 39824500 -24.972 1.06342 -0.278708 0.370198 48.7877 -20.6698 -0.38597 -18.7867 0.349771 TIMING: 39824500 CPU: 11027.2, 0.00969696/step Wall: 11027.2, 0.00969696/step, 27.4087 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39824500 1893.5189 10364.0821 6887.0387 88.2423 -81593.5205 692.7482 0.0000 0.0000 24541.2850 -37126.6053 311.8738 -61667.8903 -36947.8018 309.0532 96.0452 137.0590 349737.5770 7.7362 8.0552 LDB: ============= START OF LOAD BALANCING ============== 11033.3 LDB: ============== END OF LOAD BALANCING =============== 11033.3 LDB: =============== DONE WITH MIGRATION ================ 11033.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11033.7 LDB: Largest compute 2466 load 0.042354 is 12.8% of average load 0.330850 LDB: Average compute 0.012482 is 3.8% of average load 0.330850 LDB: TIME 11033.7 LOAD: AVG 0.33085 MAX 0.353049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11033.7 LOAD: AVG 0.33085 MAX 0.353049 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11033.7 LOAD: AVG 0.33085 MAX 0.349723 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11033.7 LDB: =============== DONE WITH MIGRATION ================ 11033.7 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 -113.633 -96.0239 179.826 -96.0239 421.421 311.866 179.826 311.866 -277.288 GPRESSURE: 39825000 -113.599 -264.838 239.995 -74.3714 401.712 147.798 279.394 311.115 -293.681 PRESSAVG: 39825000 1.94387 12.2019 14.5552 12.2019 -11.7089 50.6095 14.5552 50.6095 0.25441 GPRESSAVG: 39825000 0.57876 11.6127 13.7699 11.0993 -11.7808 49.7821 13.5436 51.4768 1.24377 TIMING: 39825000 CPU: 11032.1, 0.0097983/step Wall: 11032.1, 0.0097983/step, 27.6938 hours remaining, 3878.378906 MB of memory 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 1950.1489 10396.0550 6885.6680 95.2019 -81295.6554 514.9496 0.0000 0.0000 24479.4469 -36974.1852 311.0880 -61453.6321 -36793.6802 310.3831 10.1665 -1.8561 349987.5784 -3.1702 -3.3194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39825000 PRESSURE: 39825500 -66.48 -133.376 43.348 -133.376 -216.646 162.411 43.348 162.411 -38.159 GPRESSURE: 39825500 -87.9318 74.7686 -91.221 -164.712 -115.049 213.054 51.1414 119.729 -59.2021 PRESSAVG: 39825500 -21.735 -9.40752 5.81988 -9.40752 -77.9153 30.0148 5.81988 30.0148 -12.4514 GPRESSAVG: 39825500 -22.7926 -9.22044 6.65942 -10.1831 -77.8976 30.1034 3.60372 31.206 -12.7539 TIMING: 39825500 CPU: 11037, 0.00967608/step Wall: 11037, 0.00967608/step, 27.347 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39825500 1952.2406 10380.8693 6867.1803 100.7559 -81467.9231 670.7874 0.0000 0.0000 24337.1008 -37158.9889 309.2790 -61496.0896 -36977.7945 310.8451 -107.0949 -87.3944 350147.9071 -37.3672 -37.8147 PRESSURE: 39826000 -289.56 -142.176 142.617 -142.176 82.8508 174.849 142.617 174.849 156.93 GPRESSURE: 39826000 -231.682 -171.684 30.7389 19.612 83.9275 80.0683 141.286 251.562 160.545 PRESSAVG: 39826000 28.6713 -0.317904 -0.234102 -0.317904 -41.0893 7.76506 -0.234102 7.76506 21.637 GPRESSAVG: 39826000 28.6119 -2.16457 -0.0464681 -0.776371 -41.9639 7.21287 -0.406143 7.41855 23.1548 TIMING: 39826000 CPU: 11041.8, 0.00975476/step Wall: 11041.8, 0.00975476/step, 27.568 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39826000 1864.5586 10246.0539 6892.0721 92.8633 -81499.9187 698.4582 0.0000 0.0000 24485.8346 -37220.0781 311.1692 -61705.9127 -37032.7467 310.7539 -16.5930 4.2635 350042.9584 3.0730 3.2676 PRESSURE: 39826500 -290.699 -279.691 275.409 -279.691 -592.064 -168.315 275.409 -168.315 284.562 GPRESSURE: 39826500 -273.606 -327.517 322.672 -388.102 -564.257 -56.7603 172.881 -233.722 333.435 PRESSAVG: 39826500 -16.5836 -49.2774 29.5109 -49.2774 87.2232 -17.464 29.5109 -17.464 -7.95668 GPRESSAVG: 39826500 -17.2734 -47.8944 29.2042 -48.2221 87.0208 -17.8328 28.7218 -17.8217 -7.20585 TIMING: 39826500 CPU: 11046.7, 0.00978123/step Wall: 11046.7, 0.00978123/step, 27.6415 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39826500 1862.1618 10355.4486 6902.5191 85.7319 -80983.3326 301.7240 0.0000 0.0000 24382.7555 -37092.9917 309.8592 -61475.7472 -36915.2448 310.7405 -199.4002 -168.1430 350791.4916 20.8943 20.8472 LDB: ============= START OF LOAD BALANCING ============== 11048.9 LDB: ============== END OF LOAD BALANCING =============== 11048.9 LDB: =============== DONE WITH MIGRATION ================ 11048.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11049.3 LDB: Largest compute 2465 load 0.042762 is 12.9% of average load 0.331052 LDB: Average compute 0.012469 is 3.8% of average load 0.331052 LDB: TIME 11049.3 LOAD: AVG 0.331052 MAX 0.35235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11049.3 LOAD: AVG 0.331052 MAX 0.35235 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11049.3 LOAD: AVG 0.331052 MAX 0.350619 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11049.3 LDB: =============== DONE WITH MIGRATION ================ 11049.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39827000 3.94853 251.04 -82.9912 251.04 622.253 -40.2898 -82.9912 -40.2898 -154.753 GPRESSURE: 39827000 84.1361 280.434 -246.55 51.9413 484.237 -69.8722 52.2067 -97.1242 -26.3182 PRESSAVG: 39827000 21.5141 32.6499 39.1768 32.6498 21.2543 0.544778 39.1768 0.544778 4.08985 GPRESSAVG: 39827000 20.0508 32.3801 36.224 33.2696 21.3308 1.74776 38.8681 -0.744806 2.99617 TIMING: 39827000 CPU: 11051.6, 0.00974375/step Wall: 11051.6, 0.00974376/step, 27.5342 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39827000 1917.2989 10472.8328 6914.7836 90.5560 -81390.8083 618.2310 0.0000 0.0000 24444.5292 -36932.5768 310.6443 -61377.1060 -36759.1287 310.8137 157.1494 180.6851 350867.3723 15.6194 14.7926 PRESSURE: 39827500 571.74 -101.664 3.72601 -101.664 657.75 300.572 3.72601 300.572 443.429 GPRESSURE: 39827500 713.403 27.6191 90.2023 -317.581 603.59 239.795 146.788 165.008 383.815 PRESSAVG: 39827500 -65.1145 22.996 -0.626404 22.996 79.0994 -28.1959 -0.626404 -28.1959 -9.26368 GPRESSAVG: 39827500 -64.4033 24.6389 -0.714466 21.538 79.682 -25.918 -1.58907 -28.8067 -9.89882 TIMING: 39827500 CPU: 11056.4, 0.0096234/step Wall: 11056.4, 0.00962339/step, 27.1928 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39827500 1884.1279 10465.1361 6909.1613 82.0627 -81841.4320 921.4414 0.0000 0.0000 24402.0501 -37177.4525 310.1044 -61579.5026 -37003.1118 310.7110 557.6398 566.9359 349198.1705 1.5737 1.7933 PRESSURE: 39828000 -14.4099 -183.553 -183.098 -183.553 203.099 60.4797 -183.098 60.4797 301.365 GPRESSURE: 39828000 -106.334 -151.722 -139.862 -12.4096 369.474 -39.3438 -177.716 58.5679 294.129 PRESSAVG: 39828000 -29.0075 -46.283 26.1174 -46.283 36.3711 11.2906 26.1174 11.2906 -20.0809 GPRESSAVG: 39828000 -30.573 -45.6207 27.3519 -45.4011 36.3169 10.238 25.6094 12.337 -19.0518 TIMING: 39828000 CPU: 11061.3, 0.00971941/step Wall: 11061.3, 0.00971941/step, 27.4627 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39828000 1863.5277 10275.3649 6890.8765 89.8314 -81818.1849 1014.0502 0.0000 0.0000 24478.7028 -37205.8313 311.0785 -61684.5342 -37023.9748 309.4513 163.3513 185.7567 350688.0539 -4.2391 -4.4360 LDB: ============= START OF LOAD BALANCING ============== 11064.5 LDB: ============== END OF LOAD BALANCING =============== 11064.5 LDB: =============== DONE WITH MIGRATION ================ 11064.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11064.9 LDB: Largest compute 2465 load 0.043874 is 13.3% of average load 0.329421 LDB: Average compute 0.012452 is 3.8% of average load 0.329421 LDB: TIME 11064.9 LOAD: AVG 0.329421 MAX 0.356535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11064.9 LOAD: AVG 0.329421 MAX 0.356535 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11064.9 LOAD: AVG 0.329421 MAX 0.348428 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11064.9 LDB: =============== DONE WITH MIGRATION ================ 11064.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39828500 452.974 -13.7189 441.807 -13.7189 328.397 -55.8025 441.807 -55.8025 461.424 GPRESSURE: 39828500 477.496 15.3076 425.466 -99.621 348.599 117.652 529.919 -39.5876 415.034 PRESSAVG: 39828500 -16.9853 -7.54264 -13.4701 -7.54264 -26.2607 -9.21388 -13.4701 -9.21388 -1.02889 GPRESSAVG: 39828500 -16.601 -6.96811 -13.1586 -8.91858 -28.0012 -8.59326 -15.8238 -8.54104 -0.0527122 TIMING: 39828500 CPU: 11066.2, 0.00980297/step Wall: 11066.2, 0.00980297/step, 27.6975 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39828500 1870.0852 10489.9331 6842.9943 86.2789 -81581.7262 804.0371 0.0000 0.0000 24440.3170 -37048.0806 310.5907 -61488.3976 -36869.8055 309.7407 414.2647 413.7097 351343.6185 -14.7583 -14.8850 PRESSURE: 39829000 56.9603 24.8272 -69.1947 24.8272 15.5573 614.882 -69.1947 614.882 79.8586 GPRESSURE: 39829000 46.9153 124.244 10.951 -33.6938 85.3611 541.036 -60.1384 654.564 55.4313 PRESSAVG: 39829000 -32.4577 -39.1775 29.1338 -39.1775 43.43 12.3896 29.1338 12.3896 36.4762 GPRESSAVG: 39829000 -33.166 -39.5611 29.524 -40.2914 43.1427 11.1092 28.0422 12.7953 37.052 TIMING: 39829000 CPU: 11071.1, 0.00977181/step Wall: 11071.1, 0.00977181/step, 27.6081 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39829000 1869.2639 10512.5564 6799.3324 92.4834 -81055.7457 298.0247 0.0000 0.0000 24412.2504 -37071.8345 310.2341 -61484.0849 -36894.8897 310.5861 50.7921 62.5692 351545.0770 15.8162 15.6762 PRESSURE: 39829500 -533.049 -347.873 118.472 -347.873 -39.6702 485.439 118.472 485.439 69.3087 GPRESSURE: 39829500 -459.342 -357.135 -28.4945 -117.588 -128.316 334.356 56.3895 328.405 133.341 PRESSAVG: 39829500 -15.7452 0.655001 2.40031 0.655001 7.13326 8.33991 2.40031 8.33991 4.51444 GPRESSAVG: 39829500 -14.679 1.2917 0.815182 2.56056 4.96686 10.3784 1.75889 7.24819 4.68191 TIMING: 39829500 CPU: 11075.9, 0.00973734/step Wall: 11075.9, 0.00973734/step, 27.5093 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39829500 2001.3292 10630.3467 6851.1629 82.9021 -81363.3768 527.0458 0.0000 0.0000 24337.4205 -36933.1696 309.2831 -61270.5901 -36758.3700 310.8370 -167.8036 -151.4389 350877.0946 -1.3658 -1.6767 LDB: ============= START OF LOAD BALANCING ============== 11080.1 LDB: ============== END OF LOAD BALANCING =============== 11080.1 LDB: =============== DONE WITH MIGRATION ================ 11080.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11080.5 LDB: Largest compute 2465 load 0.045569 is 13.9% of average load 0.328855 LDB: Average compute 0.012434 is 3.8% of average load 0.328855 LDB: TIME 11080.5 LOAD: AVG 0.328855 MAX 0.356033 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11080.5 LOAD: AVG 0.328855 MAX 0.356033 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11080.5 LOAD: AVG 0.328855 MAX 0.347876 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11080.5 LDB: =============== DONE WITH MIGRATION ================ 11080.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39830000 -757.91 -551.106 -161.962 -551.106 70.1406 -58.3973 -161.962 -58.3973 273.436 GPRESSURE: 39830000 -598.349 -442.988 -278.511 -383.761 -103.375 -75.2016 60.6514 -15.1482 372.188 PRESSAVG: 39830000 -66.9846 -3.7561 -40.2426 -3.7561 -20.857 -45.5576 -40.2426 -45.5576 -12.0282 GPRESSAVG: 39830000 -68.2197 -2.89356 -41.22 -3.54995 -19.5029 -46.9391 -37.5663 -44.1148 -11.5164 TIMING: 39830000 CPU: 11080.8, 0.00974467/step Wall: 11080.8, 0.00974467/step, 27.5287 hours remaining, 3878.378906 MB of memory 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 1952.8711 10395.1088 6853.8013 96.2864 -81718.5998 949.7795 0.0000 0.0000 24545.5147 -36925.2379 311.9276 -61470.7527 -36747.0621 311.5569 -138.1109 -109.8451 353484.3498 -33.2899 -33.0797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39830000 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: 39830500 -156.133 10.6225 -166.163 10.6225 -342.26 -54.6 -166.163 -54.6 -133.953 GPRESSURE: 39830500 -183.229 216.092 -90.8394 54.9074 -282.688 -120.405 -268.364 -57.2329 -115.157 PRESSAVG: 39830500 -40.5343 22.9707 10.3665 22.9707 -2.47223 -45.0534 10.3665 -45.0534 -12.0097 GPRESSAVG: 39830500 -40.2088 23.0417 8.5737 23.2674 -2.00537 -43.4816 10.2947 -45.6954 -12.556 TIMING: 39830500 CPU: 11085.7, 0.00977347/step Wall: 11085.7, 0.00977347/step, 27.6087 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39830500 1926.7595 10432.0779 6880.7195 92.8565 -81229.7245 597.2384 0.0000 0.0000 24277.4530 -37022.6198 308.5210 -61300.0727 -36846.4585 310.6804 -210.7822 -193.6914 350537.0570 -18.3387 -18.2567 PRESSURE: 39831000 258.657 -60.2981 -21.8173 -60.2981 -112.164 350.467 -21.8173 350.467 99.833 GPRESSURE: 39831000 265.904 -2.46315 -30.5243 154.074 -94.9735 313.696 45.1408 425.397 118.29 PRESSAVG: 39831000 2.08065 -54.8369 -7.88299 -54.8369 -4.23807 -12.0902 -7.88299 -12.0902 10.4927 GPRESSAVG: 39831000 1.88826 -53.8483 -7.59752 -54.0198 -4.41077 -11.8701 -7.74031 -11.5387 11.2252 TIMING: 39831000 CPU: 11090.6, 0.00973057/step Wall: 11090.6, 0.00973057/step, 27.4862 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39831000 1931.0622 10317.9744 6925.0916 92.8078 -81529.4742 763.3027 0.0000 0.0000 24361.4492 -37137.7864 309.5885 -61499.2356 -36962.2323 309.9926 82.1086 96.4070 350519.2409 2.7784 2.9009 LDB: ============= START OF LOAD BALANCING ============== 11095.7 LDB: ============== END OF LOAD BALANCING =============== 11095.7 LDB: =============== DONE WITH MIGRATION ================ 11095.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11096.1 LDB: Largest compute 2466 load 0.043445 is 13.2% of average load 0.330325 LDB: Average compute 0.012505 is 3.8% of average load 0.330325 LDB: TIME 11096.1 LOAD: AVG 0.330325 MAX 0.351837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11096.1 LOAD: AVG 0.330325 MAX 0.351837 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11096.1 LOAD: AVG 0.330325 MAX 0.349792 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11096.1 LDB: =============== DONE WITH MIGRATION ================ 11096.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39831500 -252.685 -247.135 198.431 -247.135 398.938 223.216 198.431 223.216 498.011 GPRESSURE: 39831500 -72.1981 -257.599 42.5164 -118.321 409.95 257.799 183.967 85.5347 432.619 PRESSAVG: 39831500 0.600897 -24.9568 -27.9269 -24.9568 -28.8747 3.71487 -27.9269 3.71487 12.6295 GPRESSAVG: 39831500 0.71679 -25.5304 -28.7061 -25.3654 -29.9552 4.31288 -27.7299 2.89966 14.9951 TIMING: 39831500 CPU: 11095.4, 0.00972578/step Wall: 11095.4, 0.00972578/step, 27.4713 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39831500 1916.8749 10358.4685 6885.1381 92.8921 -81592.3394 613.7818 0.0000 0.0000 24458.5610 -37266.6230 310.8226 -61725.1840 -37089.8782 309.9661 214.7548 256.7903 351149.7147 -5.2148 -4.7478 PRESSURE: 39832000 -74.7284 -347.907 -266.244 -347.907 412.993 -90.7958 -266.244 -90.7958 -355.622 GPRESSURE: 39832000 138.752 -150.351 -200.334 -307.785 194.318 -7.95708 -255.377 -92.109 -249.723 PRESSAVG: 39832000 2.30482 28.4449 -33.6508 28.4449 24.102 -38.6928 -33.6508 -38.6928 -9.69532 GPRESSAVG: 39832000 2.5748 27.3435 -34.0446 30.3796 24.1461 -37.3979 -32.5041 -39.2682 -8.77751 TIMING: 39832000 CPU: 11100.3, 0.00983219/step Wall: 11100.3, 0.00983219/step, 27.7705 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39832000 1956.4049 10457.7855 6871.3539 103.1844 -81583.5825 587.7581 0.0000 0.0000 24451.8556 -37155.2400 310.7374 -61607.0956 -36982.6097 309.7992 -5.7857 27.7824 349704.7314 5.5705 5.9811 PRESSURE: 39832500 317.441 -86.2512 -144.313 -86.2512 -5.8915 41.3537 -144.313 41.3537 -139.836 GPRESSURE: 39832500 355.47 -195.254 -129.377 -29.4068 15.9542 99.532 -255.987 2.33959 -112.04 PRESSAVG: 39832500 43.8549 11.1786 -32.8403 11.1786 21.1164 4.61176 -32.8403 4.61176 -4.18177 GPRESSAVG: 39832500 42.5403 11.6253 -31.5305 11.6304 23.1224 5.97319 -33.698 3.43338 -4.09828 TIMING: 39832500 CPU: 11105.2, 0.0097762/step Wall: 11105.2, 0.0097762/step, 27.611 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39832500 1879.3033 10396.9167 6875.1906 88.5867 -81422.5001 583.8022 0.0000 0.0000 24558.8143 -37039.8863 312.0966 -61598.7006 -36842.4077 309.5162 57.2378 86.4612 349559.9792 20.2632 20.5215 LDB: ============= START OF LOAD BALANCING ============== 11111.3 LDB: ============== END OF LOAD BALANCING =============== 11111.3 LDB: =============== DONE WITH MIGRATION ================ 11111.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11111.7 LDB: Largest compute 2466 load 0.044224 is 13.4% of average load 0.330421 LDB: Average compute 0.012465 is 3.8% of average load 0.330421 LDB: TIME 11111.7 LOAD: AVG 0.330421 MAX 0.356726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11111.7 LOAD: AVG 0.330421 MAX 0.356726 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11111.7 LOAD: AVG 0.330421 MAX 0.349651 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11111.7 LDB: =============== DONE WITH MIGRATION ================ 11111.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39833000 -440.017 253.826 -60.224 253.826 -366.188 -98.7751 -60.224 -98.7751 -333.345 GPRESSURE: 39833000 -297.376 313.821 15.8843 476.387 -499.849 -55.7356 57.1118 -128.991 -266.452 PRESSAVG: 39833000 -28.6021 11.5598 15.8518 11.5598 -34.9518 6.4959 15.8518 6.4959 2.75397 GPRESSAVG: 39833000 -26.8642 12.6122 17.3404 12.7018 -34.1891 5.31918 13.2294 8.21653 2.36119 TIMING: 39833000 CPU: 11110.1, 0.00979203/step Wall: 11110.1, 0.00979203/step, 27.6543 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39833000 1910.2098 10450.3261 6863.3845 96.8204 -81182.4509 442.3064 0.0000 0.0000 24279.9229 -37139.4808 308.5524 -61419.4037 -36965.6665 310.2297 -379.8502 -354.5590 351066.3816 -20.2666 -19.5640 PRESSURE: 39833500 -331.255 -72.7084 245.489 -72.7084 75.1771 208.024 245.489 208.024 164.993 GPRESSURE: 39833500 -277.746 1.79175 438.744 -45.6303 204.347 262.334 189.138 177.437 93.9879 PRESSAVG: 39833500 5.84036 2.88606 -62.4881 2.88606 -39.9868 60.1315 -62.4881 60.1315 -25.5167 GPRESSAVG: 39833500 5.35945 3.42678 -64.438 1.87475 -39.3587 61.2791 -64.3871 59.1121 -24.7392 TIMING: 39833500 CPU: 11115, 0.00976873/step Wall: 11115, 0.00976873/step, 27.5872 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39833500 1957.9015 10352.8387 6928.0077 88.2017 -81205.3381 492.5059 0.0000 0.0000 24553.9462 -36831.9363 312.0347 -61385.8826 -36654.5564 311.3308 -30.3616 6.8627 349620.0227 -19.8877 -19.5795 PRESSURE: 39834000 11.4663 93.3023 193.534 93.3023 6.80537 116.691 193.534 116.691 537.891 GPRESSURE: 39834000 43.1748 127.27 198.198 -6.889 -20.623 105.82 125.245 113.229 611.305 PRESSAVG: 39834000 23.9877 61.5693 2.99972 61.5693 13.7403 -12.6511 2.99972 -12.6511 9.79882 GPRESSAVG: 39834000 24.6551 62.7754 2.87525 62.8565 12.61 -11.7949 2.59153 -13.8834 9.93127 TIMING: 39834000 CPU: 11119.9, 0.00974545/step Wall: 11119.9, 0.00974545/step, 27.5201 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39834000 1874.7792 10456.4801 6875.3652 100.3244 -81077.4540 411.1421 0.0000 0.0000 24595.2762 -36764.0868 312.5600 -61359.3629 -36581.6626 312.1697 185.3876 211.2856 350434.5504 15.8422 15.7321 PRESSURE: 39834500 -179.55 -34.7612 -112.057 -34.7612 23.7566 419.641 -112.057 419.641 -180.951 GPRESSURE: 39834500 -202.852 -145.923 -137.956 87.6196 47.0687 519.726 -50.591 319.758 -158.06 PRESSAVG: 39834500 -21.3451 -13.2267 -26.2929 -13.2267 -7.30954 14.5347 -26.2929 14.5347 27.7796 GPRESSAVG: 39834500 -20.7102 -15.471 -27.5675 -12.4057 -7.59769 13.2672 -25.844 14.4449 27.2651 TIMING: 39834500 CPU: 11124.7, 0.00969735/step Wall: 11124.7, 0.00969735/step, 27.3829 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39834500 1838.4076 10471.7650 6893.7539 82.9657 -81187.8447 538.3755 0.0000 0.0000 24393.6414 -36968.9356 309.9976 -61362.5770 -36794.5950 311.7283 -112.2482 -104.6143 352160.4311 -0.2917 -0.3476 LDB: ============= START OF LOAD BALANCING ============== 11126.9 LDB: ============== END OF LOAD BALANCING =============== 11126.9 LDB: =============== DONE WITH MIGRATION ================ 11126.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11127.3 LDB: Largest compute 2466 load 0.043154 is 13.1% of average load 0.329549 LDB: Average compute 0.012448 is 3.8% of average load 0.329549 LDB: TIME 11127.3 LOAD: AVG 0.329549 MAX 0.357717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11127.3 LOAD: AVG 0.329549 MAX 0.357717 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11127.3 LOAD: AVG 0.329549 MAX 0.349083 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11127.3 LDB: =============== DONE WITH MIGRATION ================ 11127.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39835000 365.052 -163.468 219.132 -163.468 -387.229 77.3194 219.132 77.3194 728.543 GPRESSURE: 39835000 319.495 -108.355 203.723 -220.095 -205.134 39.6301 177.355 170.729 654.542 PRESSAVG: 39835000 -19.8498 -13.8646 14.4505 -13.8646 1.05138 11.0264 14.4505 11.0264 -5.50102 GPRESSAVG: 39835000 -20.1667 -14.3252 15.172 -15.6058 2.08008 10.8241 15.1117 10.7904 -5.88776 TIMING: 39835000 CPU: 11129.6, 0.00972998/step Wall: 11129.6, 0.00972998/step, 27.4737 hours remaining, 3878.378906 MB of memory 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 1950.5578 10492.6764 6840.2881 82.3093 -81556.1783 867.3170 0.0000 0.0000 24292.4023 -37030.6274 308.7110 -61323.0297 -36858.5746 310.3527 235.4553 256.3011 350608.6684 -8.0998 -7.9914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39835000 WRITING COORDINATES TO DCD FILE AT STEP 39835000 WRITING COORDINATES TO RESTART FILE AT STEP 39835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39835500 -669.415 247.139 5.95404 247.139 11.518 73.5014 5.95404 73.5014 630.827 GPRESSURE: 39835500 -569.896 212.469 -148.722 251.6 46.9671 63.5865 -71.9287 -70.6432 538.84 PRESSAVG: 39835500 36.9221 62.2089 -11.4372 62.2089 -65.5112 -18.3087 -11.4372 -18.3087 0.384628 GPRESSAVG: 39835500 36.529 63.2454 -10.4896 60.9627 -64.3215 -16.7562 -13.1082 -18.4305 -0.105175 TIMING: 39835500 CPU: 11134.5, 0.00977654/step Wall: 11134.5, 0.00977654/step, 27.6038 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39835500 1869.4474 10412.2404 6823.9572 75.9944 -81735.4638 797.0567 0.0000 0.0000 24461.6445 -37295.1231 310.8618 -61756.7676 -37111.2742 310.3226 -9.0234 5.3037 350898.3102 -9.4015 -9.2993 PRESSURE: 39836000 -32.8376 -145.515 -107.905 -145.515 -390.307 -84.0614 -107.905 -84.0614 -656.57 GPRESSURE: 39836000 -86.7423 -142.145 -79.1717 -148.101 -295.385 -16.965 -52.8873 -144.245 -576.154 PRESSAVG: 39836000 11.8512 -20.9216 -24.1941 -20.9216 -60.9224 8.09439 -24.1941 8.09439 -18.8114 GPRESSAVG: 39836000 10.3902 -19.6279 -25.8928 -17.5646 -62.0681 8.11119 -25.1351 9.6837 -17.6278 TIMING: 39836000 CPU: 11139.3, 0.00970274/step Wall: 11139.3, 0.00970274/step, 27.3941 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39836000 1901.0866 10493.5239 6856.1471 85.5439 -81272.9333 400.4156 0.0000 0.0000 24394.8980 -37141.3181 310.0135 -61536.2162 -36954.2740 309.4782 -359.9047 -319.4270 351393.4551 -22.6275 -23.1019 LDB: ============= START OF LOAD BALANCING ============== 11142.5 LDB: ============== END OF LOAD BALANCING =============== 11142.5 LDB: =============== DONE WITH MIGRATION ================ 11142.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11142.9 LDB: Largest compute 2466 load 0.042340 is 12.8% of average load 0.329907 LDB: Average compute 0.012456 is 3.8% of average load 0.329907 LDB: TIME 11142.9 LOAD: AVG 0.329907 MAX 0.356372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11142.9 LOAD: AVG 0.329907 MAX 0.356372 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11142.9 LOAD: AVG 0.329907 MAX 0.348406 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11142.9 LDB: =============== DONE WITH MIGRATION ================ 11142.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39836500 176.13 -192.487 53.2683 -192.487 321.404 -256.906 53.2683 -256.906 114.261 GPRESSURE: 39836500 103.599 -141.455 -63.2761 -273.691 339.63 -432.115 215.694 4.87733 134.633 PRESSAVG: 39836500 19.7947 -25.8855 16.7716 -25.8855 -46.5422 -32.1408 16.7716 -32.1408 2.46232 GPRESSAVG: 39836500 21.8908 -27.7396 16.0998 -27.0073 -47.0267 -33.3224 16.9356 -31.8738 4.79827 TIMING: 39836500 CPU: 11144.2, 0.00970576/step Wall: 11144.2, 0.00970576/step, 27.4012 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39836500 1912.5657 10480.0997 6867.2813 77.2295 -81695.8912 789.6065 0.0000 0.0000 24433.8485 -37135.2601 310.5085 -61569.1086 -36963.8074 309.6563 203.9316 192.6209 350336.8975 -8.0951 -6.7792 PRESSURE: 39837000 382.529 196.859 -243.418 196.859 126.687 -282.805 -243.418 -282.805 -92.1583 GPRESSURE: 39837000 444.433 177.507 -148.722 111.755 86.0121 -322.672 -206.272 -162.591 -31.0269 PRESSAVG: 39837000 19.7538 -18.811 13.7734 -18.811 -53.963 20.4528 13.7734 20.4528 5.24878 GPRESSAVG: 39837000 19.1781 -20.1874 13.7808 -20.4488 -52.9351 21.1958 12.0096 19.8673 5.62544 TIMING: 39837000 CPU: 11149, 0.0096664/step Wall: 11149, 0.0096664/step, 27.2888 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39837000 1912.0184 10574.3618 6862.1003 92.7048 -81372.9202 594.5478 0.0000 0.0000 24473.6384 -36863.5486 311.0142 -61337.1870 -36689.7595 311.1352 139.0191 166.4727 350492.7805 -9.6535 -9.3772 PRESSURE: 39837500 393.34 199.426 -87.6138 199.426 508.531 -415.608 -87.6138 -415.608 626.088 GPRESSURE: 39837500 483.549 46.4672 -63.9785 525.222 580.672 -251.602 2.39921 -543.301 509.05 PRESSAVG: 39837500 11.1946 -11.9401 23.5822 -11.9401 -21.0964 -14.9732 23.5822 -14.9732 -8.77427 GPRESSAVG: 39837500 11.8518 -12.0172 23.6224 -11.6559 -23.1042 -15.966 22.6383 -15.2012 -7.8274 TIMING: 39837500 CPU: 11153.8, 0.00965339/step Wall: 11153.8, 0.00965339/step, 27.2507 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39837500 1940.5263 10484.1044 6860.2581 95.3673 -81694.1047 933.2076 0.0000 0.0000 24543.8362 -36836.8047 311.9063 -61380.6410 -36666.9283 311.5020 509.3198 524.4237 350949.0208 -6.2253 -6.3599 LDB: ============= START OF LOAD BALANCING ============== 11157.9 LDB: ============== END OF LOAD BALANCING =============== 11157.9 LDB: =============== DONE WITH MIGRATION ================ 11157.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11158.3 LDB: Largest compute 298 load 0.041802 is 12.5% of average load 0.333126 LDB: Average compute 0.012508 is 3.8% of average load 0.333126 LDB: TIME 11158.3 LOAD: AVG 0.333126 MAX 0.360128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11158.3 LOAD: AVG 0.333126 MAX 0.360128 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11158.3 LOAD: AVG 0.333126 MAX 0.352822 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11158.3 LDB: =============== DONE WITH MIGRATION ================ 11158.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39838000 -382.104 -248.917 -85.3372 -248.917 753.302 -187.203 -85.3372 -187.203 95.1243 GPRESSURE: 39838000 -275.184 -254.258 -149.58 -307.11 618.232 -204.726 -205.963 -87.5575 161.326 PRESSAVG: 39838000 -87.2936 -54.4259 -6.47729 -54.4259 75.2683 -23.4626 -6.47729 -23.4626 -2.91163 GPRESSAVG: 39838000 -88.0951 -55.752 -5.86738 -54.9973 74.5124 -22.7979 -7.29828 -22.065 -3.81425 TIMING: 39838000 CPU: 11158.7, 0.00968252/step Wall: 11158.7, 0.00968252/step, 27.3316 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39838000 1880.5862 10606.0586 6850.6289 85.5588 -81477.6800 654.2360 0.0000 0.0000 24627.8905 -36772.7209 312.9744 -61400.6114 -36597.1156 311.2743 155.4409 168.1245 350264.3744 -4.9790 -5.7990 PRESSURE: 39838500 -250.928 26.4577 265.571 26.4577 -112.215 220.086 265.571 220.086 -427.28 GPRESSURE: 39838500 -332.771 88.2504 221.728 48.3368 -97.6612 243.637 156.715 251.351 -280.824 PRESSAVG: 39838500 -27.7178 -55.8759 -4.88228 -55.8759 123.056 20.3241 -4.88228 20.3241 -14.5329 GPRESSAVG: 39838500 -27.1905 -58.5184 -6.91076 -54.3446 122.604 19.9677 -2.04604 22.3542 -14.9314 TIMING: 39838500 CPU: 11163.6, 0.00974757/step Wall: 11163.6, 0.00974757/step, 27.5139 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39838500 1864.5446 10552.2602 6851.0261 85.5343 -81497.6561 581.1022 0.0000 0.0000 24440.4582 -37122.7305 310.5925 -61563.1887 -36944.5001 311.1911 -263.4743 -237.0852 350162.7562 26.9352 26.8274 PRESSURE: 39839000 355.444 -128.583 -401.036 -128.583 -228.859 -198.384 -401.036 -198.384 40.2504 GPRESSURE: 39839000 356.682 -178.516 -297.75 11.1775 -155.433 -147.276 -255.311 -101.484 -2.21127 PRESSAVG: 39839000 -27.2209 -9.30062 72.6222 -9.30062 -12.8959 -28.9542 72.6222 -28.9542 43.0052 GPRESSAVG: 39839000 -24.3965 -9.93619 72.9677 -10.0536 -12.9779 -28.2236 70.6587 -29.858 40.4408 TIMING: 39839000 CPU: 11168.5, 0.00979624/step Wall: 11168.5, 0.00979624/step, 27.6499 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39839000 1936.2502 10441.0085 6882.2166 90.5001 -81745.1077 817.9434 0.0000 0.0000 24674.7098 -36902.4790 313.5694 -61577.1889 -36716.9885 311.4148 55.6120 66.3459 350177.9760 0.9628 1.0222 LDB: ============= START OF LOAD BALANCING ============== 11173.6 LDB: ============== END OF LOAD BALANCING =============== 11173.6 LDB: =============== DONE WITH MIGRATION ================ 11173.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11174 LDB: Largest compute 2673 load 0.044837 is 13.6% of average load 0.330529 LDB: Average compute 0.012440 is 3.8% of average load 0.330529 LDB: TIME 11174 LOAD: AVG 0.330529 MAX 0.358704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11174 LOAD: AVG 0.330529 MAX 0.358704 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11174 LOAD: AVG 0.330529 MAX 0.349934 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11174 LDB: =============== DONE WITH MIGRATION ================ 11174 Info: useSync: 1 useProxySync: 0 PRESSURE: 39839500 200.084 52.1255 -80.031 52.1255 -643.303 -199.572 -80.031 -199.572 665.726 GPRESSURE: 39839500 301.983 6.80277 -59.8712 119.045 -521.393 -207.199 -91.3629 -214.106 524.135 PRESSAVG: 39839500 22.7922 6.22546 -14.3616 6.22546 7.11605 40.5628 -14.3616 40.5628 19.3495 GPRESSAVG: 39839500 23.234 5.36855 -16.214 6.51426 6.80937 39.7488 -12.4273 40.7776 20.1916 TIMING: 39839500 CPU: 11173.4, 0.00981666/step Wall: 11173.4, 0.00981665/step, 27.7061 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39839500 1820.5105 10357.7935 6821.6036 94.8608 -81371.1596 602.2068 0.0000 0.0000 24322.5781 -37351.6062 309.0945 -61674.1843 -37168.5660 310.6100 74.1689 101.5751 351867.4004 16.4192 16.7450 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 49.9811 -215.499 173.008 -215.499 -129.279 -418.258 173.008 -418.258 314.759 GPRESSURE: 39840000 122.115 -192.62 188.047 22.075 -154.158 -479.418 292.505 -462.064 360.791 PRESSAVG: 39840000 9.32688 -34.3865 -46.5526 -34.3865 -13.3571 -18.2557 -46.5526 -18.2557 15.2799 GPRESSAVG: 39840000 8.11767 -34.9434 -44.5655 -33.5763 -13.1639 -16.7723 -45.9677 -17.2433 15.8198 TIMING: 39840000 CPU: 11178.2, 0.00973711/step Wall: 11178.2, 0.00973711/step, 27.4803 hours remaining, 3878.378906 MB of memory 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 1875.6466 10391.2343 6849.9635 95.5145 -81309.7531 519.9698 0.0000 0.0000 24413.1088 -37164.3157 310.2450 -61577.4245 -36992.4999 309.6181 78.4869 109.5828 351554.2060 3.7499 3.5912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39840000 PRESSURE: 39840500 -233.875 90.8085 -325.941 90.8085 -371.568 139.022 -325.941 139.022 -470.479 GPRESSURE: 39840500 -25.6803 186.658 -327.978 20.3606 -485.945 248.194 -100.617 74.5069 -439.815 PRESSAVG: 39840500 40.7616 24.567 -43.8564 24.567 -19.3609 -45.4757 -43.8564 -45.4757 10.1563 GPRESSAVG: 39840500 40.041 25.9714 -44.2918 26.0329 -20.5771 -46.5002 -46.623 -46.307 10.2057 TIMING: 39840500 CPU: 11183.1, 0.00967566/step Wall: 11183.1, 0.00967566/step, 27.3055 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39840500 1924.1082 10452.4535 6790.1221 85.3425 -81110.5798 423.2140 0.0000 0.0000 24355.5971 -37079.7424 309.5141 -61435.3395 -36906.6912 310.4558 -358.6408 -317.1468 351528.7635 10.5190 9.8899 LDB: ============= START OF LOAD BALANCING ============== 11189.1 LDB: ============== END OF LOAD BALANCING =============== 11189.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11189.1 LDB: ============= START OF LOAD BALANCING ============== 11189.5 LDB: Largest compute 2466 load 0.044719 is 13.6% of average load 0.329291 LDB: Average compute 0.012419 is 3.8% of average load 0.329291 LDB: TIME 11189.5 LOAD: AVG 0.329291 MAX 0.368433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11189.5 LOAD: AVG 0.329291 MAX 0.368433 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11189.5 LOAD: AVG 0.329291 MAX 0.348794 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11189.5 LDB: =============== DONE WITH MIGRATION ================ 11189.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39841000 -41.7206 -260.726 147.256 -260.726 -180.671 74.8971 147.256 74.8971 273.318 GPRESSURE: 39841000 -67.7181 -270.628 132.271 -204.32 -103.123 32.5109 -20.5284 -1.80726 310.039 PRESSAVG: 39841000 42.1612 -34.3142 -57.157 -34.3142 2.30831 -29.0301 -57.157 -29.0301 29.535 GPRESSAVG: 39841000 40.2218 -33.5155 -57.8224 -32.023 1.94354 -28.0597 -58.8801 -28.6895 29.881 TIMING: 39841000 CPU: 11187.9, 0.00975538/step Wall: 11187.9, 0.00975538/step, 27.5291 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39841000 1949.3269 10259.6072 6858.0892 88.1867 -81744.7042 1004.2697 0.0000 0.0000 24375.2539 -37209.9706 309.7639 -61585.2245 -37034.6214 309.2934 16.9754 46.3996 351659.4785 24.6682 24.0154 PRESSURE: 39841500 -69.0218 -110.269 -99.5788 -110.269 455.042 384.483 -99.5788 384.483 722.986 GPRESSURE: 39841500 -147.108 -249.432 -21.5333 -106.379 488.516 295.64 -120.19 327.149 770.97 PRESSAVG: 39841500 21.2812 59.1322 -78.4556 59.1322 -10.6411 -33.8138 -78.4556 -33.8138 -0.726563 GPRESSAVG: 39841500 22.0112 57.9295 -79.9519 57.9872 -11.5859 -32.0821 -76.3597 -33.9627 -0.291455 TIMING: 39841500 CPU: 11192.8, 0.00974135/step Wall: 11192.8, 0.00974135/step, 27.4882 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39841500 1868.5684 10254.4137 6861.3769 89.1807 -81489.1829 735.3906 0.0000 0.0000 24445.5555 -37234.6971 310.6573 -61680.2526 -37037.6513 310.1023 369.6688 370.7926 351069.3091 3.3045 3.3779 PRESSURE: 39842000 268.49 72.0193 118.862 72.0193 299.016 72.035 118.862 72.035 347.19 GPRESSURE: 39842000 330.34 31.944 60.3175 106.019 260.052 118.136 236.115 132.966 300.092 PRESSAVG: 39842000 -55.2559 -42.372 6.38892 -42.372 31.2524 49.9809 6.38892 49.9809 -15.375 GPRESSAVG: 39842000 -53.5957 -42.1102 4.9405 -40.8571 31.0414 49.1164 7.94962 51.1687 -14.4359 TIMING: 39842000 CPU: 11197.6, 0.0096541/step Wall: 11197.6, 0.0096541/step, 27.2407 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39842000 1856.7330 10427.0124 6851.9179 83.6310 -81464.3991 810.5230 0.0000 0.0000 24205.4258 -37229.1560 307.6057 -61434.5818 -37054.2385 309.5585 304.8984 296.8279 351018.8060 -13.1261 -12.3301 PRESSURE: 39842500 353.593 299.908 302.523 299.908 184.698 -264.156 302.523 -264.156 129.044 GPRESSURE: 39842500 236.898 207.127 203.733 200.932 347.571 -126.521 253.982 -104.955 123.363 PRESSAVG: 39842500 2.66124 27.4486 -16.472 27.4486 37.5407 -72.0629 -16.472 -72.0629 18.5279 GPRESSAVG: 39842500 2.44919 26.0919 -16.5659 29.7411 39.161 -72.1795 -17.4882 -71.148 19.4149 TIMING: 39842500 CPU: 11202.5, 0.00970732/step Wall: 11202.5, 0.00970732/step, 27.3895 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39842500 1884.7192 10282.6925 6874.2960 91.7825 -81424.5921 651.4682 0.0000 0.0000 24146.2735 -37493.3601 306.8540 -61639.6336 -37330.8328 308.9325 222.4449 235.9440 349954.0132 19.5766 20.3417 LDB: ============= START OF LOAD BALANCING ============== 11204.7 LDB: ============== END OF LOAD BALANCING =============== 11204.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11204.7 LDB: ============= START OF LOAD BALANCING ============== 11205.1 LDB: Largest compute 2466 load 0.044533 is 13.6% of average load 0.328270 LDB: Average compute 0.012463 is 3.8% of average load 0.328270 LDB: TIME 11205.1 LOAD: AVG 0.32827 MAX 0.350353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11205.1 LOAD: AVG 0.32827 MAX 0.350353 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11205.1 LOAD: AVG 0.32827 MAX 0.347554 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11205.1 LDB: =============== DONE WITH MIGRATION ================ 11205.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39843000 -490.146 81.4193 512.663 81.4193 -123.746 126.171 512.663 126.171 -690.106 GPRESSURE: 39843000 -456.369 21.8745 506.758 177.077 -212.523 63.7417 371.212 -42.5806 -544.938 PRESSAVG: 39843000 -43.1654 18.277 31.985 18.277 34.0502 -28.4643 31.985 -28.4643 -22.2583 GPRESSAVG: 39843000 -40.8896 19.2888 32.8671 19.181 33.8184 -28.2104 32.2847 -29.1229 -23.2481 TIMING: 39843000 CPU: 11207.3, 0.00965514/step Wall: 11207.3, 0.00965514/step, 27.2409 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39843000 1925.9861 10330.2960 6847.3767 92.9882 -81497.8087 676.7644 0.0000 0.0000 24377.7595 -37246.6378 309.7957 -61624.3973 -37065.0328 309.2187 -434.6665 -404.6099 351517.4187 -10.4578 -10.1064 PRESSURE: 39843500 -163.562 103.143 187.442 103.143 -183.405 52.5775 187.442 52.5775 -66.3617 GPRESSURE: 39843500 -129.733 72.0032 121.791 170.359 -204.758 4.29837 258.6 145.875 -10.1628 PRESSAVG: 39843500 22.078 16.6695 32.8116 16.6695 33.6691 -25.0526 32.8116 -25.0526 -6.83114 GPRESSAVG: 39843500 23.4804 18.0807 32.3394 17.2806 32.6747 -23.6111 31.2317 -22.7641 -7.34808 TIMING: 39843500 CPU: 11212.2, 0.0097473/step Wall: 11212.2, 0.0097473/step, 27.4996 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39843500 1873.7841 10427.1533 6933.8443 84.7583 -81661.8825 638.4193 0.0000 0.0000 24406.6780 -37297.2452 310.1632 -61703.9232 -37119.8944 310.2589 -137.7763 -114.8844 349551.4653 16.3053 16.2690 PRESSURE: 39844000 398.218 -125.336 215.181 -125.336 -88.7389 238.043 215.181 238.043 -239.203 GPRESSURE: 39844000 462.845 3.57848 159.109 -117.377 51.5338 257.928 322.176 89.4869 -372.45 PRESSAVG: 39844000 24.2577 57.2228 37.0425 57.2228 -24.8163 47.0978 37.0425 47.0978 2.14314 GPRESSAVG: 39844000 24.8858 56.0369 36.5865 57.3128 -25.7103 44.9133 37.4057 47.3082 2.1355 TIMING: 39844000 CPU: 11217.1, 0.00973233/step Wall: 11217.1, 0.00973233/step, 27.456 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39844000 1870.5055 10326.9939 6903.9790 91.0668 -81634.7668 743.6311 0.0000 0.0000 24367.5634 -37331.0272 309.6662 -61698.5905 -37151.8225 309.8918 23.4253 47.3098 351325.9280 0.5282 0.4370 LDB: ============= START OF LOAD BALANCING ============== 11220.2 LDB: ============== END OF LOAD BALANCING =============== 11220.2 LDB: =============== DONE WITH MIGRATION ================ 11220.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11220.6 LDB: Largest compute 2466 load 0.044204 is 13.5% of average load 0.328562 LDB: Average compute 0.012410 is 3.8% of average load 0.328562 LDB: TIME 11220.6 LOAD: AVG 0.328562 MAX 0.354694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11220.6 LOAD: AVG 0.328562 MAX 0.354694 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11220.6 LOAD: AVG 0.328562 MAX 0.34784 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11220.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11220.6 PRESSURE: 39844500 -130.539 -317.41 7.20262 -317.41 -359.129 -112.543 7.20263 -112.543 212.466 GPRESSURE: 39844500 12.6531 -246.445 -10.9333 -316.943 -430.373 -142.212 17.4847 -136.128 190.978 PRESSAVG: 39844500 25.537 2.69026 34.9689 2.69026 10.1711 -13.4708 34.9689 -13.4708 -11.5869 GPRESSAVG: 39844500 24.6036 2.59332 34.8264 0.478147 9.38017 -11.9421 33.937 -13.5371 -9.91454 TIMING: 39844500 CPU: 11221.9, 0.00974259/step Wall: 11221.9, 0.00974259/step, 27.4836 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39844500 1938.5549 10397.6626 6885.4393 80.2193 -81631.5210 707.3151 0.0000 0.0000 24183.4316 -37438.8982 307.3262 -61622.3299 -37269.0088 308.7351 -92.4006 -75.5806 350153.1755 8.0404 8.0231 PRESSURE: 39845000 -572.173 -248.294 65.2096 -248.294 -655.208 438.594 65.2096 438.594 -625.874 GPRESSURE: 39845000 -723.88 -189.957 123.685 -130.108 -535.709 307.089 27.2279 190.633 -489.159 PRESSAVG: 39845000 -32.4347 39.9433 45.932 39.9433 33.6123 -10.5888 45.932 -10.5888 -7.64326 GPRESSAVG: 39845000 -32.0133 38.8815 43.9971 42.158 33.9159 -9.26344 47.5867 -10.3117 -7.71147 TIMING: 39845000 CPU: 11226.8, 0.00973445/step Wall: 11226.8, 0.00973445/step, 27.4593 hours remaining, 3878.378906 MB of memory 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 1943.4813 10430.1195 6757.7025 96.8618 -81342.4333 533.1855 0.0000 0.0000 24583.9653 -36997.1173 312.4162 -61581.0826 -36822.2823 309.6563 -617.7519 -582.9158 350270.9973 -2.1552 -1.9363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39845000 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: 39845500 348.957 -105.394 -75.4689 -105.394 552.421 -94.8521 -75.4689 -94.8521 642.145 GPRESSURE: 39845500 326.468 14.3512 -1.0022 92.6145 472.117 -17.6177 162.434 -57.6057 758.664 PRESSAVG: 39845500 10.6471 45.5157 40.914 45.5157 36.578 3.20565 40.914 3.20565 -7.29649 GPRESSAVG: 39845500 10.2243 47.2424 38.7321 45.4529 35.6808 3.92339 41.2191 3.33397 -8.40322 TIMING: 39845500 CPU: 11231.7, 0.00973538/step Wall: 11231.7, 0.00973538/step, 27.4605 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39845500 1873.0353 10353.3371 6826.6477 89.6644 -81312.8940 664.4306 0.0000 0.0000 24525.5886 -36980.1903 311.6744 -61505.7789 -36787.2054 310.4093 514.5076 519.0829 350734.5235 13.3095 12.5007 LDB: ============= START OF LOAD BALANCING ============== 11235.8 LDB: ============== END OF LOAD BALANCING =============== 11235.8 LDB: =============== DONE WITH MIGRATION ================ 11235.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11236.2 LDB: Largest compute 2466 load 0.047259 is 14.3% of average load 0.330576 LDB: Average compute 0.012463 is 3.8% of average load 0.330576 LDB: TIME 11236.2 LOAD: AVG 0.330576 MAX 0.358724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11236.2 LOAD: AVG 0.330576 MAX 0.358724 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11236.2 LOAD: AVG 0.330576 MAX 0.349733 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11236.2 LDB: =============== DONE WITH MIGRATION ================ 11236.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39846000 287.592 267.783 -174.477 267.783 127.492 131.7 -174.477 131.7 -164.889 GPRESSURE: 39846000 339.611 315.15 -247.096 10.0727 236.454 185.172 -27.4874 -26.1475 -286.215 PRESSAVG: 39846000 -45.1826 12.6402 -25.3752 12.6402 47.3666 8.84158 -25.3752 8.84158 13.8624 GPRESSAVG: 39846000 -46.3958 11.9227 -24.0967 11.2436 48.2822 8.61447 -26.451 8.40475 14.803 TIMING: 39846000 CPU: 11236.6, 0.00976458/step Wall: 11236.6, 0.00976458/step, 27.5415 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39846000 1911.2573 10389.8209 6824.7117 83.2053 -81694.4742 829.3353 0.0000 0.0000 24350.8227 -37305.3211 309.4534 -61656.1438 -37121.9261 310.1186 83.3982 96.6166 350490.3696 5.3488 5.5631 PRESSURE: 39846500 379.16 207.243 223.113 207.243 -52.7417 58.8409 223.113 58.8409 259.596 GPRESSURE: 39846500 361.847 272.235 192.7 100.83 30.3104 -32.8309 241.206 53.5519 254.038 PRESSAVG: 39846500 -53.6382 20.9386 12.4052 20.9386 62.2456 5.01082 12.4052 5.01082 -13.4165 GPRESSAVG: 39846500 -55.0038 22.3608 13.4037 23.2044 63.5321 4.00069 13.7646 3.12963 -13.0257 TIMING: 39846500 CPU: 11241.4, 0.00967135/step Wall: 11241.4, 0.00967135/step, 27.2772 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39846500 1878.7322 10453.8854 6852.0455 81.0978 -81624.5513 864.4892 0.0000 0.0000 24277.9944 -37216.3070 308.5279 -61494.3013 -37047.6205 309.5452 195.3383 215.3984 351883.8608 -1.6030 -1.4991 PRESSURE: 39847000 -803.125 139.64 111.394 139.64 -1134.75 -142.464 111.394 -142.464 -326.189 GPRESSURE: 39847000 -917.551 -13.6918 0.353871 358.859 -978.109 14.248 93.1989 -40.3474 -360.284 PRESSAVG: 39847000 23.2219 50.1612 52.8903 50.1612 -39.1713 -16.2499 52.8903 -16.2499 11.4238 GPRESSAVG: 39847000 23.2024 49.3861 52.9686 51.3567 -41.301 -18.1042 52.3523 -13.6054 12.7832 TIMING: 39847000 CPU: 11246.2, 0.00969139/step Wall: 11246.2, 0.00969139/step, 27.3324 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39847000 1927.4879 10465.5260 6840.4610 93.2308 -81376.2886 485.8067 0.0000 0.0000 24239.6198 -37324.1563 308.0402 -61563.7761 -37151.2288 310.1978 -754.6893 -751.9814 351172.6762 -1.5085 -1.7718 LDB: ============= START OF LOAD BALANCING ============== 11251.3 LDB: ============== END OF LOAD BALANCING =============== 11251.3 LDB: =============== DONE WITH MIGRATION ================ 11251.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11251.7 LDB: Largest compute 2466 load 0.045502 is 13.7% of average load 0.331163 LDB: Average compute 0.012503 is 3.8% of average load 0.331163 LDB: TIME 11251.7 LOAD: AVG 0.331163 MAX 0.356624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11251.7 LOAD: AVG 0.331163 MAX 0.356624 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11251.7 LOAD: AVG 0.331163 MAX 0.350175 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11251.7 LDB: =============== DONE WITH MIGRATION ================ 11251.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39847500 231.288 19.8637 -187.132 19.8637 334.026 -158.721 -187.132 -158.721 240.056 GPRESSURE: 39847500 212.044 44.2764 -90.3736 8.98801 322.744 -170.542 -202.858 -196.409 328.135 PRESSAVG: 39847500 1.44291 30.4525 50.1474 30.4525 -24.7345 22.1671 50.1474 22.1671 3.47515 GPRESSAVG: 39847500 0.835989 30.449 50.4472 28.3353 -25.7112 21.2931 49.7013 22.5158 2.61754 TIMING: 39847500 CPU: 11251.1, 0.00972206/step Wall: 11251.1, 0.00972206/step, 27.4176 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39847500 1898.9236 10434.7673 6837.1120 84.7843 -81425.4416 562.4943 0.0000 0.0000 24475.0668 -37132.2932 311.0323 -61607.3601 -36950.8906 310.0737 268.4567 287.6409 350016.6281 -6.6055 -7.4192 PRESSURE: 39848000 337.551 562.932 120.686 562.932 466.25 -162.109 120.686 -162.109 -250.259 GPRESSURE: 39848000 349.388 462.234 37.7229 534.36 616.186 -210.204 214.218 -189.211 -320.832 PRESSAVG: 39848000 39.689 26.4918 17.6054 26.4918 22.2119 36.9697 17.6054 36.9697 -25.5498 GPRESSAVG: 39848000 39.7836 25.5541 16.7489 26.1928 21.2974 39.5107 19.3478 36.1668 -25.7712 TIMING: 39848000 CPU: 11256, 0.00974293/step Wall: 11256, 0.00974293/step, 27.4751 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39848000 1952.2075 10270.4805 6867.4031 82.1550 -81467.5031 791.7283 0.0000 0.0000 24453.6558 -37049.8729 310.7602 -61503.5287 -36873.9107 310.3610 184.5139 214.9142 348988.2360 12.1170 11.7699 PRESSURE: 39848500 236.422 88.51 402.198 88.51 223.069 -223.93 402.198 -223.93 -193.018 GPRESSURE: 39848500 143.749 53.8143 309.757 30.502 384.156 -315.15 530.098 -6.19875 -180.676 PRESSAVG: 39848500 -2.28449 -14.1446 16.6503 -14.1446 14.5275 -3.09626 16.6503 -3.09626 -2.38383 GPRESSAVG: 39848500 -3.26052 -14.5906 15.3648 -15.0893 12.8985 -3.47466 17.2747 -3.25648 -1.96539 TIMING: 39848500 CPU: 11260.8, 0.00969102/step Wall: 11260.8, 0.00969102/step, 27.3273 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39848500 1933.9898 10488.8826 6835.0622 90.7056 -81606.8842 684.3173 0.0000 0.0000 24528.5842 -37045.3426 311.7124 -61573.9268 -36871.8184 309.8991 88.8240 115.7429 351461.4877 3.2864 2.5575 LDB: ============= START OF LOAD BALANCING ============== 11266.9 LDB: ============== END OF LOAD BALANCING =============== 11266.9 LDB: =============== DONE WITH MIGRATION ================ 11266.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11267.3 LDB: Largest compute 2466 load 0.044086 is 13.4% of average load 0.329734 LDB: Average compute 0.012452 is 3.8% of average load 0.329734 LDB: TIME 11267.3 LOAD: AVG 0.329734 MAX 0.360583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11267.3 LOAD: AVG 0.329734 MAX 0.360583 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11267.3 LOAD: AVG 0.329734 MAX 0.349314 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11267.3 LDB: =============== DONE WITH MIGRATION ================ 11267.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39849000 -507.502 78.5126 -46.8815 78.5126 -334.077 520.177 -46.8815 520.177 -232.127 GPRESSURE: 39849000 -335.117 -49.9858 58.6736 36.5194 -367.117 557.18 -10.1637 646.605 -330.447 PRESSAVG: 39849000 25.2954 14.3826 2.49231 14.3826 -48.8002 3.40796 2.49231 3.40796 -1.6118 GPRESSAVG: 39849000 27.8836 15.0434 2.09429 15.5104 -49.5674 3.56155 3.6451 4.30305 -0.934994 TIMING: 39849000 CPU: 11265.7, 0.00972764/step Wall: 11265.7, 0.00972764/step, 27.4292 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39849000 1967.8900 10439.1382 6811.4065 85.0164 -81641.5908 816.1288 0.0000 0.0000 24455.2102 -37066.8006 310.7800 -61522.0108 -36893.1990 309.8504 -357.9021 -344.2269 349759.6054 -8.3722 -7.5396 PRESSURE: 39849500 -127.863 157.139 448.565 157.139 205.279 -76.2038 448.565 -76.2038 -229.631 GPRESSURE: 39849500 -8.27144 203.894 360.745 185.643 97.7954 -202.438 335.069 -240.855 -223.619 PRESSAVG: 39849500 -20.6484 -49.076 63.3785 -49.076 -12.3681 31.1998 63.3785 31.1998 -3.30288 GPRESSAVG: 39849500 -19.5293 -50.3912 62.5276 -50.4821 -10.82 29.6429 63.2335 29.6258 -4.22357 TIMING: 39849500 CPU: 11270.6, 0.00975897/step Wall: 11270.6, 0.00975897/step, 27.5162 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39849500 1861.3009 10446.6745 6881.0616 84.0696 -81350.0855 600.4196 0.0000 0.0000 24447.4049 -37029.1546 310.6808 -61476.5595 -36836.3551 310.8280 -50.7385 -44.6983 350971.1643 -12.1065 -11.5243 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 165.321 -300.892 125.189 -300.892 40.9703 63.4674 125.189 63.4674 290.334 GPRESSURE: 39850000 315.584 -289.441 263.53 -313.346 -55.735 2.78492 175.722 11.3578 267.324 PRESSAVG: 39850000 -17.445 4.98072 64.1881 4.98072 38.3622 36.0042 64.1881 36.0042 6.12956 GPRESSAVG: 39850000 -18.9455 6.77012 65.0481 3.37218 39.4416 35.6489 64.6521 37.5198 5.19829 TIMING: 39850000 CPU: 11275.4, 0.00978171/step Wall: 11275.4, 0.00978171/step, 27.579 hours remaining, 3878.378906 MB of memory 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 1888.2917 10505.4187 6863.7064 95.3968 -81257.1169 506.2454 0.0000 0.0000 24296.7585 -37101.2993 308.7664 -61398.0579 -36922.4154 309.6664 165.5418 175.7244 350902.2647 9.0156 8.5648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39850000 PRESSURE: 39850500 -171.715 45.714 -62.9574 45.714 -499 325.19 -62.9574 325.19 -259.881 GPRESSURE: 39850500 -195.912 -74.4982 11.9822 44.9071 -495.995 334.145 102.099 312.441 -173.773 PRESSAVG: 39850500 56.978 -11.5563 17.8261 -11.5563 -28.1504 36.9289 17.8261 36.9289 3.97309 GPRESSAVG: 39850500 56.4906 -10.0389 20.0693 -10.1884 -30.6361 37.9288 20.0807 35.873 3.77881 TIMING: 39850500 CPU: 11280.3, 0.00974223/step Wall: 11280.3, 0.00974223/step, 27.4663 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39850500 1906.6975 10368.4393 6841.5552 99.3003 -81056.0175 442.6392 0.0000 0.0000 24560.1329 -36837.2532 312.1134 -61397.3861 -36662.8014 310.9800 -310.1988 -288.5603 351218.6661 10.9336 9.8778 LDB: ============= START OF LOAD BALANCING ============== 11282.5 LDB: ============== END OF LOAD BALANCING =============== 11282.5 LDB: =============== DONE WITH MIGRATION ================ 11282.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11282.9 LDB: Largest compute 2466 load 0.041870 is 12.6% of average load 0.331570 LDB: Average compute 0.012478 is 3.8% of average load 0.331570 LDB: TIME 11282.9 LOAD: AVG 0.33157 MAX 0.353735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11282.9 LOAD: AVG 0.33157 MAX 0.353735 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11282.9 LOAD: AVG 0.33157 MAX 0.350377 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11282.9 LDB: =============== DONE WITH MIGRATION ================ 11282.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39851000 17.148 -87.1996 169.651 -87.1996 -34.8434 -367.956 169.651 -367.956 -127.231 GPRESSURE: 39851000 -55.1371 -44.7207 169.815 -29.8543 -77.9062 -292.618 314.657 -417.589 -13.101 PRESSAVG: 39851000 -4.96802 5.7433 23.7093 5.7433 19.8762 -3.83214 23.7093 -3.83214 26.1079 GPRESSAVG: 39851000 -5.21657 2.90278 22.4108 6.10566 20.7426 -4.8351 22.3866 -5.40546 26.7285 TIMING: 39851000 CPU: 11285.2, 0.00972676/step Wall: 11285.2, 0.00972676/step, 27.4214 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39851000 1926.1559 10494.8115 6890.6924 96.8417 -81268.1009 529.6215 0.0000 0.0000 24346.8774 -36983.1005 309.4033 -61329.9779 -36801.6719 311.6344 -48.3087 -48.7148 349714.2918 13.6720 14.0849 PRESSURE: 39851500 -244.037 34.7346 -29.9614 34.7346 25.1773 313.385 -29.9614 313.385 -198.61 GPRESSURE: 39851500 -275.899 23.8329 69.4389 62.0322 -32.5096 484.901 -72.4846 254.914 -88.1662 PRESSAVG: 39851500 1.53061 -56.732 40.4631 -56.732 -22.084 -15.8331 40.4631 -15.8331 -20.3625 GPRESSAVG: 39851500 1.12373 -56.4766 42.7417 -54.6737 -23.5231 -15.6985 40.5973 -17.4674 -19.7984 TIMING: 39851500 CPU: 11290, 0.009682/step Wall: 11290, 0.009682/step, 27.2938 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39851500 1940.7721 10399.6192 6913.9463 100.7736 -81255.3394 545.3657 0.0000 0.0000 24376.6320 -36978.2305 309.7814 -61354.8625 -36804.7418 310.8008 -139.1563 -132.1915 351794.4972 -13.6386 -14.0659 PRESSURE: 39852000 -43.347 -198.145 -76.4069 -198.145 182.852 -190.213 -76.4069 -190.213 218.984 GPRESSURE: 39852000 -43.0781 -273.872 -101.112 -425.641 147.024 -240.351 -40.3048 -148.748 288.677 PRESSAVG: 39852000 -13.1407 -37.9884 -13.0232 -37.9884 -28.0105 0.509821 -13.0232 0.509821 9.12379 GPRESSAVG: 39852000 -13.7883 -37.1854 -15.468 -39.89 -28.8243 0.0869449 -11.7821 -0.0968067 9.85451 TIMING: 39852000 CPU: 11294.9, 0.00977743/step Wall: 11294.9, 0.00977744/step, 27.5615 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39852000 1945.2384 10471.7222 6809.5214 89.9407 -81446.4841 610.9114 0.0000 0.0000 24425.7419 -37093.4081 310.4055 -61519.1500 -36912.0983 310.7364 119.4964 130.8741 350550.7891 -10.6758 -10.9194 LDB: ============= START OF LOAD BALANCING ============== 11298.1 LDB: ============== END OF LOAD BALANCING =============== 11298.1 LDB: =============== DONE WITH MIGRATION ================ 11298.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11298.5 LDB: Largest compute 107 load 0.045409 is 13.8% of average load 0.329484 LDB: Average compute 0.012458 is 3.8% of average load 0.329484 LDB: TIME 11298.5 LOAD: AVG 0.329484 MAX 0.352032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11298.5 LOAD: AVG 0.329484 MAX 0.352032 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11298.5 LOAD: AVG 0.329484 MAX 0.348879 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11298.5 LDB: =============== DONE WITH MIGRATION ================ 11298.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39852500 208.199 -25.9805 -40.4788 -25.9805 148.714 -313.112 -40.4788 -313.112 37.0701 GPRESSURE: 39852500 264.494 169.382 138.476 53.4562 144.527 -220.87 -27.5067 -97.2747 17.5069 PRESSAVG: 39852500 22.9468 -18.2754 13.4312 -18.2754 24.9611 -20.1744 13.4312 -20.1744 21.8252 GPRESSAVG: 39852500 24.0851 -18.7172 14.6271 -17.8381 24.2727 -19.8832 15.2386 -20.2897 20.1189 TIMING: 39852500 CPU: 11299.8, 0.00978598/step Wall: 11299.8, 0.00978598/step, 27.5842 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39852500 1975.8546 10437.3272 6878.4642 91.7049 -81468.8671 737.0313 0.0000 0.0000 24479.3543 -36869.1306 311.0868 -61348.4849 -36692.7941 311.3769 131.3276 142.1760 350852.5351 23.2443 22.8255 PRESSURE: 39853000 -167.708 -151.473 231.731 -151.473 -510.743 -141.477 231.731 -141.477 -64.9148 GPRESSURE: 39853000 -193.67 -291.804 298.364 35.1451 -336.756 -77.2406 307.69 114.437 -167.44 PRESSAVG: 39853000 7.426 -24.0005 29.6686 -24.0005 20.446 7.80105 29.6686 7.80105 -3.84655 GPRESSAVG: 39853000 6.36496 -22.5623 28.8245 -23.4198 20.3934 9.28471 28.882 6.73394 -4.37236 TIMING: 39853000 CPU: 11304.7, 0.00981918/step Wall: 11304.7, 0.00981918/step, 27.6765 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39853000 1978.0122 10438.1515 6877.3904 83.8500 -81007.9399 397.3205 0.0000 0.0000 24455.0239 -36778.1914 310.7776 -61233.2153 -36596.6540 311.5921 -247.7886 -232.6224 350433.9508 8.0085 7.4620 PRESSURE: 39853500 383.453 -182.747 -81.3686 -182.747 260.031 302.69 -81.3686 302.69 29.2566 GPRESSURE: 39853500 188.815 -165.134 46.1779 -256.962 253.138 418.8 -266.19 128.04 197.343 PRESSAVG: 39853500 9.09536 -3.35211 14.106 -3.35211 -26.0268 51.027 14.106 51.027 -8.2514 GPRESSAVG: 39853500 8.6928 -4.65923 13.7331 -4.51479 -26.4014 50.4355 13.9422 52.2603 -9.52102 TIMING: 39853500 CPU: 11309.6, 0.00985366/step Wall: 11309.6, 0.00985366/step, 27.7723 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39853500 1884.3879 10488.7450 6901.7056 101.6949 -81452.9869 740.2267 0.0000 0.0000 24666.2352 -36669.9916 313.4617 -61336.2269 -36487.8296 311.4238 224.2470 213.0989 350584.1066 -8.3943 -9.0765 LDB: ============= START OF LOAD BALANCING ============== 11313.8 LDB: ============== END OF LOAD BALANCING =============== 11313.8 LDB: =============== DONE WITH MIGRATION ================ 11313.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11314.2 LDB: Largest compute 2466 load 0.042188 is 12.8% of average load 0.328772 LDB: Average compute 0.012456 is 3.8% of average load 0.328772 LDB: TIME 11314.2 LOAD: AVG 0.328772 MAX 0.364674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11314.2 LOAD: AVG 0.328772 MAX 0.364674 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11314.2 LOAD: AVG 0.328772 MAX 0.34819 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11314.2 LDB: =============== DONE WITH MIGRATION ================ 11314.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39854000 -290.664 -461.968 -38.3142 -461.968 137.44 212.718 -38.3142 212.718 226.672 GPRESSURE: 39854000 -212.871 -278.692 46.4595 -425.605 125.539 140.492 20.7092 269.551 211.126 PRESSAVG: 39854000 7.74799 10.8892 -10.9747 10.8892 -48.925 76.0888 -10.9747 76.0888 10.0914 GPRESSAVG: 39854000 7.2893 10.6467 -12.1386 9.77149 -49.3997 76.3 -10.8958 75.1654 11.7 TIMING: 39854000 CPU: 11314.6, 0.00984693/step Wall: 11314.6, 0.00984693/step, 27.7519 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39854000 1897.4607 10424.2454 6866.6005 99.7082 -81668.2538 771.9033 0.0000 0.0000 24699.7354 -36908.6003 313.8875 -61608.3357 -36735.4943 311.9134 24.4825 41.2644 350224.3766 -10.3619 -10.1368 PRESSURE: 39854500 -242.041 323.987 30.4999 323.987 -260.229 239.025 30.4999 239.025 -751.416 GPRESSURE: 39854500 -137.694 145.941 4.41827 2.6654 -251.326 243.23 9.50565 355.817 -748.713 PRESSAVG: 39854500 58.8334 -64.5863 -25.7318 -64.5863 -51.6927 35.4692 -25.7318 35.4692 -3.46598 GPRESSAVG: 39854500 59.6815 -63.9251 -26.1823 -64.0193 -49.6759 35.7534 -23.8435 35.2535 -3.61447 TIMING: 39854500 CPU: 11319.5, 0.00981253/step Wall: 11319.5, 0.00981253/step, 27.6536 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39854500 1944.9849 10506.9115 6795.0616 105.2236 -81095.7418 562.2373 0.0000 0.0000 24691.5431 -36489.7798 313.7833 -61181.3229 -36314.2028 311.9305 -417.8953 -379.2446 351203.7891 1.2249 2.1304 PRESSURE: 39855000 -95.6178 -69.7633 -199.504 -69.7633 53.0102 104.837 -199.504 104.837 140.51 GPRESSURE: 39855000 6.93602 -96.7948 -254.857 -62.2944 115.508 31.6779 -233.125 -4.80104 -56.9555 PRESSAVG: 39855000 14.0926 5.05137 39.7491 5.05137 -1.78009 7.13578 39.7491 7.13578 -4.41508 GPRESSAVG: 39855000 14.8231 6.65046 37.7745 8.37795 -2.12509 6.95054 40.2996 8.13887 -4.10111 TIMING: 39855000 CPU: 11324.4, 0.00992081/step Wall: 11324.4, 0.00992081/step, 27.9574 hours remaining, 3878.378906 MB of memory 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 1965.9998 10394.3960 6874.8878 100.4000 -81232.3462 563.4402 0.0000 0.0000 24633.9448 -36699.2776 313.0514 -61333.2224 -36515.5058 312.1865 32.6341 21.8297 350918.3404 2.6325 2.8656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39855000 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 LDB: ============= START OF LOAD BALANCING ============== 11329.6 LDB: ============== END OF LOAD BALANCING =============== 11329.6 LDB: =============== DONE WITH MIGRATION ================ 11329.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11330 LDB: Largest compute 2465 load 0.044029 is 13.4% of average load 0.327871 LDB: Average compute 0.012440 is 3.8% of average load 0.327871 LDB: TIME 11330 LOAD: AVG 0.327871 MAX 0.360894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11330 LOAD: AVG 0.327871 MAX 0.360894 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11330 LOAD: AVG 0.327871 MAX 0.347137 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11330 LDB: =============== DONE WITH MIGRATION ================ 11330 Info: useSync: 1 useProxySync: 0 PRESSURE: 39855500 -417.783 -1.60393 -16.8847 -1.60393 140.77 -51.8664 -16.8847 -51.8664 307.189 GPRESSURE: 39855500 -356.866 75.6352 -100.927 -14.2373 204.301 -132.67 99.5561 -42.1406 275.714 PRESSAVG: 39855500 -52.5294 -22.0612 -25.2856 -22.0612 39.8044 49.5259 -25.2856 49.5259 0.726115 GPRESSAVG: 39855500 -53.2833 -24.0853 -26.1322 -19.6378 39.4919 50.9775 -25.7617 49.4383 1.69353 TIMING: 39855500 CPU: 11329.3, 0.00980765/step Wall: 11329.3, 0.00980765/step, 27.6372 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39855500 1939.9622 10454.1936 6869.0304 87.2509 -81361.4786 670.9120 0.0000 0.0000 24401.0241 -36939.1054 310.0914 -61340.1295 -36758.7339 310.7897 10.0588 41.0498 350194.1106 -3.9996 -4.0326 PRESSURE: 39856000 259.337 -85.0679 91.9568 -85.0679 304.138 126.34 91.9568 126.34 707.229 GPRESSURE: 39856000 379.362 -119.279 50.392 -193.1 407.158 26.7332 113.904 302.955 607.342 PRESSAVG: 39856000 -77.9672 -47.3853 -3.51132 -47.3853 69.2961 3.8119 -3.51132 3.8119 12.2952 GPRESSAVG: 39856000 -77.7078 -46.1496 -4.54206 -52.0343 72.7641 2.43434 -4.25365 4.30288 12.4704 TIMING: 39856000 CPU: 11334.2, 0.00980869/step Wall: 11334.2, 0.00980869/step, 27.6387 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39856000 1898.0324 10344.2740 6832.3619 103.0404 -81596.2998 668.0817 0.0000 0.0000 24371.2625 -37379.2469 309.7132 -61750.5094 -37209.7430 310.5726 423.5680 464.6205 348474.9801 1.2080 2.5089 PRESSURE: 39856500 -322.311 -212.323 65.3959 -212.323 337.655 209.244 65.3959 209.244 -137.347 GPRESSURE: 39856500 -354.737 -152.307 26.6715 -198.62 419.853 155.104 33.257 168.741 -99.3842 PRESSAVG: 39856500 -7.68867 -85.268 -6.63697 -85.268 34.5942 7.18127 -6.63697 7.18127 -2.34619 GPRESSAVG: 39856500 -7.33519 -85.3358 -6.10569 -84.7674 33.1242 6.92709 -6.87412 6.04252 -0.315835 TIMING: 39856500 CPU: 11339.2, 0.00984262/step Wall: 11339.2, 0.00984262/step, 27.7329 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39856500 1865.1820 10401.8508 6846.2330 83.1361 -81238.8512 517.2753 0.0000 0.0000 24281.9926 -37243.1814 308.5787 -61525.1740 -37065.5575 309.5527 -40.6677 -11.4230 350511.9878 8.1864 8.4911 LDB: ============= START OF LOAD BALANCING ============== 11345.3 LDB: ============== END OF LOAD BALANCING =============== 11345.3 LDB: =============== DONE WITH MIGRATION ================ 11345.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11345.7 LDB: Largest compute 2465 load 0.043185 is 13.0% of average load 0.332786 LDB: Average compute 0.012553 is 3.8% of average load 0.332786 LDB: TIME 11345.7 LOAD: AVG 0.332786 MAX 0.367424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11345.7 LOAD: AVG 0.332786 MAX 0.367424 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11345.7 LOAD: AVG 0.332786 MAX 0.352502 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11345.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11345.7 PRESSURE: 39857000 203.775 416.571 -103.762 416.571 -47.8909 62.9976 -103.762 62.9976 -306.419 GPRESSURE: 39857000 221.553 304.142 -190.897 368.901 -70.5196 1.158 -38.4559 -41.7123 -198.985 PRESSAVG: 39857000 13.9517 -55.1502 0.618101 -55.1502 7.90605 34.0433 0.618101 34.0433 0.716066 GPRESSAVG: 39857000 14.2012 -55.638 -0.222863 -55.3655 8.75775 34.1815 2.88423 35.3744 0.313123 TIMING: 39857000 CPU: 11344.1, 0.00988794/step Wall: 11344.1, 0.00988794/step, 27.8593 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39857000 1868.5626 10559.1047 6851.6738 85.5625 -81443.6851 414.5202 0.0000 0.0000 24390.0341 -37274.2273 309.9517 -61664.2614 -37096.0806 309.9616 -50.1783 -15.9838 348702.9368 7.5246 7.7574 PRESSURE: 39857500 -154.311 254.61 156.756 254.61 199.674 -33.8369 156.756 -33.8369 -391.127 GPRESSURE: 39857500 -48.3171 224.621 111.506 290.368 52.0489 -135.654 136.834 -159.699 -323.381 PRESSAVG: 39857500 -15.2733 -92.1392 22.2045 -92.1392 22.8353 107.469 22.2045 107.469 5.16418 GPRESSAVG: 39857500 -15.2201 -92.2427 21.3076 -92.7009 21.1818 107.265 20.615 108.143 6.3251 TIMING: 39857500 CPU: 11349, 0.00978081/step Wall: 11349, 0.0097808/step, 27.5561 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39857500 1938.4102 10379.3635 6887.3857 97.6837 -81545.5383 663.9005 0.0000 0.0000 24379.2134 -37199.5813 309.8142 -61578.7947 -37021.2986 309.8693 -115.2544 -106.5496 350625.2315 4.2421 4.0956 PRESSURE: 39858000 -400.706 -77.6768 -12.1305 -77.6768 -527.415 -254.436 -12.1305 -254.436 -108.964 GPRESSURE: 39858000 -532.101 -168.609 7.25663 -129.078 -319.841 -259.374 32.0342 -11.3346 -58.8287 PRESSAVG: 39858000 -65.5033 -22.0486 -34.5248 -22.0486 27.6587 88.0322 -34.5248 88.0322 29.053 GPRESSAVG: 39858000 -67.5132 -21.4987 -34.0192 -22.2123 29.8353 88.1458 -36.5705 88.2422 29.0684 TIMING: 39858000 CPU: 11353.9, 0.00976334/step Wall: 11353.9, 0.00976334/step, 27.5055 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39858000 1921.5860 10355.4972 6915.4447 82.5828 -81245.8387 407.4177 0.0000 0.0000 24567.6665 -36995.6439 312.2091 -61563.3104 -36824.0120 310.6230 -345.6951 -303.5904 350275.6580 -2.9305 -2.8698 PRESSURE: 39858500 -232.483 355.117 43.2977 355.117 402.529 -319.281 43.2977 -319.281 -202.255 GPRESSURE: 39858500 -231.492 345.033 -22.979 153.797 391.676 -301.367 245.09 -198.935 -190.887 PRESSAVG: 39858500 -27.1214 -39.5422 30.3751 -39.5422 32.7326 -35.3237 30.3751 -35.3237 -19.5229 GPRESSAVG: 39858500 -28.0996 -38.641 29.9814 -41.3303 32.6006 -32.3413 31.2587 -35.5138 -19.025 TIMING: 39858500 CPU: 11358.7, 0.00974273/step Wall: 11358.7, 0.00974273/step, 27.4461 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39858500 1935.7714 10550.0486 6835.1169 95.7558 -81544.1992 684.2295 0.0000 0.0000 24496.2538 -36947.0232 311.3016 -61443.2770 -36771.9478 310.7043 -10.7362 -10.2343 349879.5715 -4.6372 -4.8414 LDB: ============= START OF LOAD BALANCING ============== 11360.9 LDB: ============== END OF LOAD BALANCING =============== 11360.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11360.9 LDB: ============= START OF LOAD BALANCING ============== 11361.3 LDB: Largest compute 107 load 0.045737 is 13.8% of average load 0.331678 LDB: Average compute 0.012494 is 3.8% of average load 0.331678 LDB: TIME 11361.3 LOAD: AVG 0.331678 MAX 0.363192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11361.3 LOAD: AVG 0.331678 MAX 0.363192 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11361.3 LOAD: AVG 0.331678 MAX 0.351344 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11361.4 LDB: =============== DONE WITH MIGRATION ================ 11361.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39859000 193.408 350.538 56.1738 350.538 199.173 -203.571 56.1738 -203.571 16.3191 GPRESSURE: 39859000 182.562 187.373 114.472 183.943 170.685 -191.284 -90.6079 -207.221 143.747 PRESSAVG: 39859000 -55.3198 34.153 11.4707 34.153 83.2435 -25.0632 11.4707 -25.0632 3.55409 GPRESSAVG: 39859000 -54.3689 33.9791 11.4551 35.7375 81.6793 -26.8968 9.62825 -22.7259 3.72799 TIMING: 39859000 CPU: 11363.7, 0.00980324/step Wall: 11363.7, 0.00980324/step, 27.6152 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39859000 1857.8558 10356.0822 6889.0374 98.6088 -81305.9886 566.2850 0.0000 0.0000 24528.5796 -37009.5397 311.7124 -61538.1194 -36821.7182 310.6530 136.3002 165.6645 349503.4126 10.4926 10.3461 PRESSURE: 39859500 24.4422 142.416 -12.4562 142.416 3.74718 178.615 -12.4562 178.615 -640.961 GPRESSURE: 39859500 122.63 67.0403 195.356 375.629 44.6751 161.245 156.993 343.621 -702.882 PRESSAVG: 39859500 34.8561 33.4522 -66.8503 33.4522 -26.0024 -24.3602 -66.8503 -24.3602 18.2654 GPRESSAVG: 39859500 36.4056 35.5572 -67.68 33.0648 -26.6976 -22.9253 -65.5609 -25.8648 17.2192 TIMING: 39859500 CPU: 11368.6, 0.00985707/step Wall: 11368.6, 0.00985707/step, 27.7654 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39859500 1897.9145 10358.9211 6801.9389 89.5418 -81248.6776 517.0042 0.0000 0.0000 24602.3492 -36981.0078 312.6499 -61583.3570 -36802.2512 310.8503 -204.2571 -178.5254 349016.9413 9.0397 8.9757 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 -435.023 26.1509 44.0866 26.1509 125.914 -353.842 44.0866 -353.842 268.938 GPRESSURE: 39860000 -201.728 -60.4298 3.07465 90.2088 32.0144 -300.507 73.2938 -389.564 180.133 PRESSAVG: 39860000 20.9248 -25.7048 -28.2326 -25.7048 11.4241 -13.1601 -28.2326 -13.1601 9.4441 GPRESSAVG: 39860000 19.6385 -25.5274 -29.7364 -26.4935 12.5617 -14.4793 -26.9957 -12.7973 9.00519 TIMING: 39860000 CPU: 11373.5, 0.00986214/step Wall: 11373.5, 0.00986214/step, 27.7784 hours remaining, 3878.378906 MB of memory 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 1892.2060 10460.2596 6865.0651 98.2380 -81516.8975 666.4894 0.0000 0.0000 24334.0974 -37200.5420 309.2409 -61534.6394 -37023.8490 311.2860 -13.3904 3.4732 348420.6686 13.9310 13.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39860000 LDB: ============= START OF LOAD BALANCING ============== 11376.7 LDB: ============== END OF LOAD BALANCING =============== 11376.7 LDB: =============== DONE WITH MIGRATION ================ 11376.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11377.1 LDB: Largest compute 2514 load 0.043529 is 13.1% of average load 0.331159 LDB: Average compute 0.012501 is 3.8% of average load 0.331159 LDB: TIME 11377.1 LOAD: AVG 0.331159 MAX 0.358505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11377.1 LOAD: AVG 0.331159 MAX 0.358505 PROXIES: TOTAL 1091 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11377.1 LOAD: AVG 0.331159 MAX 0.350826 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11377.1 LDB: =============== DONE WITH MIGRATION ================ 11377.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39860500 -110.15 27.7412 61.6537 27.7412 337.895 -82.9622 61.6537 -82.9622 -169.967 GPRESSURE: 39860500 -91.7096 120.913 68.9521 150.569 386.472 -100.556 78.2746 -24.965 -91.7519 PRESSAVG: 39860500 6.84351 -50.686 -19.9833 -50.686 -16.7297 -4.53401 -19.9833 -4.53401 13.3831 GPRESSAVG: 39860500 5.80604 -52.0676 -19.5726 -49.9155 -17.9143 -2.45649 -16.795 -6.0009 13.8414 TIMING: 39860500 CPU: 11378.4, 0.0097893/step Wall: 11378.4, 0.0097893/step, 27.5718 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39860500 1884.9760 10332.1757 6888.4358 89.4997 -81426.0585 531.4510 0.0000 0.0000 24591.9879 -37107.5324 312.5182 -61699.5203 -36932.0129 311.7282 19.2592 67.6703 349081.3428 1.1656 0.5777 PRESSURE: 39861000 149.106 -106.952 183.648 -106.952 305.788 -155.312 183.648 -155.312 92.0054 GPRESSURE: 39861000 94.3756 -86.3844 237.088 -132.788 356.917 -219.004 108.31 -115.051 158.419 PRESSAVG: 39861000 8.58313 -33.9384 18.0613 -33.9384 -13.0974 -42.5438 18.0613 -42.5438 35.0576 GPRESSAVG: 39861000 8.75931 -34.6817 16.5294 -33.5569 -12.808 -41.7852 16.705 -42.1473 33.7365 TIMING: 39861000 CPU: 11383.3, 0.00976684/step Wall: 11383.3, 0.00976684/step, 27.5072 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39861000 1860.0101 10424.7143 6889.8633 86.5879 -81126.9083 417.0989 0.0000 0.0000 24266.8585 -37181.7753 308.3864 -61448.6338 -37006.5931 311.0161 182.3000 203.2375 349734.0195 10.1811 9.8959 PRESSURE: 39861500 82.4671 -238.749 -46.2018 -238.749 -642.044 119.456 -46.2018 119.456 397.749 GPRESSURE: 39861500 292.58 -246.929 -156.549 -234.299 -599.756 177.475 20.9885 91.7786 239.382 PRESSAVG: 39861500 -25.3724 -34.7772 33.3749 -34.7772 50.9273 59.1063 33.3749 59.1063 10.8147 GPRESSAVG: 39861500 -25.7318 -33.2663 33.2551 -38.1682 51.3046 58.4044 35.5246 58.0171 10.4022 TIMING: 39861500 CPU: 11388.2, 0.00976257/step Wall: 11388.2, 0.00976257/step, 27.4938 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39861500 1928.1072 10379.1028 6901.7820 96.6122 -81296.2012 591.9528 0.0000 0.0000 24418.6605 -36979.9837 310.3155 -61398.6442 -36796.6895 310.5816 -53.9426 -22.5980 349263.5493 12.1232 11.9917 LDB: ============= START OF LOAD BALANCING ============== 11392.3 LDB: ============== END OF LOAD BALANCING =============== 11392.3 LDB: =============== DONE WITH MIGRATION ================ 11392.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11392.7 LDB: Largest compute 107 load 0.043865 is 13.2% of average load 0.331249 LDB: Average compute 0.012480 is 3.8% of average load 0.331249 LDB: TIME 11392.7 LOAD: AVG 0.331249 MAX 0.37267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11392.7 LOAD: AVG 0.331249 MAX 0.37267 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11392.7 LOAD: AVG 0.331249 MAX 0.350353 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11392.7 LDB: =============== DONE WITH MIGRATION ================ 11392.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39862000 -418.407 -157.952 -8.55807 -157.952 -358.194 -194.04 -8.55807 -194.04 -141.183 GPRESSURE: 39862000 -316.938 -21.1129 -130.511 -140.416 -352.983 -65.0012 -33.757 -188.228 -134.892 PRESSAVG: 39862000 -24.128 -14.0647 -15.4922 -14.0647 31.1125 51.4951 -15.4922 51.4951 -15.4465 GPRESSAVG: 39862000 -25.0205 -16.0643 -15.6462 -13.6077 29.4266 53.0332 -15.2999 50.5571 -15.1367 TIMING: 39862000 CPU: 11393.1, 0.00979816/step Wall: 11393.1, 0.00979816/step, 27.5927 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39862000 1901.1387 10485.2016 6785.8103 82.7788 -81813.2814 681.6373 0.0000 0.0000 24425.2827 -37451.4321 310.3997 -61876.7148 -37277.5690 310.2315 -305.9281 -268.2707 351018.2598 -2.8207 -3.5769 PRESSURE: 39862500 259.106 -164.241 374.727 -164.241 371.112 218.362 374.727 218.362 14.6764 GPRESSURE: 39862500 362.951 -256.086 299.04 -30.1396 300.816 161.928 326.469 55.5922 -19.873 PRESSAVG: 39862500 20.6729 34.5336 3.7523 34.5336 -7.43012 -47.0852 3.7523 -47.0852 -0.365769 GPRESSAVG: 39862500 23.482 35.1354 3.24105 34.781 -7.62282 -47.9782 4.53549 -47.2447 0.351485 TIMING: 39862500 CPU: 11398, 0.00980901/step Wall: 11398, 0.00980901/step, 27.6219 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39862500 1889.2945 10408.9173 6810.6591 82.1603 -81566.6074 735.6871 0.0000 0.0000 24367.2842 -37272.6048 309.6626 -61639.8890 -37101.1514 309.5760 214.9649 214.6310 348825.8008 4.2923 5.4035 PRESSURE: 39863000 -196.527 -7.30371 177.373 -7.30371 249.228 338.055 177.373 338.055 100.989 GPRESSURE: 39863000 -101.321 -109.656 97.2633 -40.3847 216.964 448.564 56.5721 233.254 70.4802 PRESSAVG: 39863000 -6.47568 1.72414 1.71278 1.72414 46.8975 -41.6424 1.71278 -41.6424 22.5589 GPRESSAVG: 39863000 -6.0101 -0.0231458 2.30232 2.71991 46.6857 -40.98 1.15027 -42.212 20.7126 TIMING: 39863000 CPU: 11402.9, 0.00979652/step Wall: 11402.9, 0.00979652/step, 27.5854 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39863000 1872.0949 10443.9837 6851.0992 88.9220 -81535.8912 680.6817 0.0000 0.0000 24495.1951 -37103.9147 311.2881 -61599.1098 -36921.5000 310.4153 51.2299 62.0410 349814.2326 20.9936 20.4628 LDB: ============= START OF LOAD BALANCING ============== 11408 LDB: ============== END OF LOAD BALANCING =============== 11408 LDB: =============== DONE WITH MIGRATION ================ 11408 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11408.4 LDB: Largest compute 2466 load 0.041728 is 12.6% of average load 0.330044 LDB: Average compute 0.012480 is 3.8% of average load 0.330044 LDB: TIME 11408.4 LOAD: AVG 0.330044 MAX 0.355172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11408.4 LOAD: AVG 0.330044 MAX 0.355172 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11408.4 LOAD: AVG 0.330044 MAX 0.349676 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11408.4 LDB: =============== DONE WITH MIGRATION ================ 11408.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39863500 -333.805 192.523 -122.439 192.523 19.331 -103.192 -122.439 -103.192 -133.521 GPRESSURE: 39863500 -228.766 144.385 -214.998 162.913 -179.278 -53.4228 -112.014 -31.0782 -16.0411 PRESSAVG: 39863500 29.6656 11.0432 12.3037 11.0432 -46.5798 -40.7938 12.3037 -40.7938 -42.4676 GPRESSAVG: 39863500 28.5984 10.3665 12.6508 10.9254 -47.9204 -41.0229 11.3045 -39.8455 -40.8028 TIMING: 39863500 CPU: 11407.8, 0.00980748/step Wall: 11407.8, 0.00980748/step, 27.6149 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39863500 1906.3771 10356.6198 6790.7171 92.9041 -81684.6889 692.1065 0.0000 0.0000 24491.1226 -37354.8417 311.2364 -61845.9643 -37183.6757 310.0689 -149.3318 -141.3618 349800.4588 -19.7939 -20.0416 PRESSURE: 39864000 230.15 290.829 463.272 290.829 547.65 -32.1917 463.272 -32.1917 -7.10533 GPRESSURE: 39864000 285.567 212.266 486.418 135.852 545.862 -92.1572 300.71 31.8636 47.2446 PRESSAVG: 39864000 22.8833 66.8973 8.16343 66.8973 10.7981 -34.6924 8.16343 -34.6924 1.88486 GPRESSAVG: 39864000 22.1394 64.7293 9.48024 67.5186 11.2773 -34.0211 8.07952 -35.2313 1.31673 TIMING: 39864000 CPU: 11412.6, 0.00973254/step Wall: 11412.6, 0.00973254/step, 27.4025 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39864000 1941.6588 10527.9024 6844.5334 86.4155 -81896.1657 989.5749 0.0000 0.0000 24385.1535 -37120.9273 309.8897 -61506.0808 -36944.2284 309.9560 256.8980 292.8911 351076.0116 11.8554 11.5778 PRESSURE: 39864500 -8.15559 130.498 -170.532 130.498 45.7109 -106.633 -170.532 -106.633 -254.655 GPRESSURE: 39864500 13.4388 -93.6981 -340.318 82.2068 9.40762 -101.787 33.9152 -39.4194 -188.597 PRESSAVG: 39864500 15.8857 10.842 -22.4299 10.842 -3.09769 -36.1073 -22.4299 -36.1073 -17.5458 GPRESSAVG: 39864500 17.84 9.32539 -23.5644 8.0539 -3.53052 -36.3415 -21.18 -37.1481 -15.3026 TIMING: 39864500 CPU: 11417.5, 0.00970082/step Wall: 11417.5, 0.00970082/step, 27.3119 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39864500 1846.6977 10496.1235 6852.5255 93.0500 -81524.3241 579.7281 0.0000 0.0000 24750.8414 -36905.3579 314.5369 -61656.1993 -36721.7119 311.6837 -72.3667 -55.2503 349923.7533 -1.5859 -0.3311 LDB: ============= START OF LOAD BALANCING ============== 11423.6 LDB: ============== END OF LOAD BALANCING =============== 11423.6 LDB: =============== DONE WITH MIGRATION ================ 11423.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11424 LDB: Largest compute 2466 load 0.045714 is 13.9% of average load 0.329952 LDB: Average compute 0.012470 is 3.8% of average load 0.329952 LDB: TIME 11424 LOAD: AVG 0.329952 MAX 0.360815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11424 LOAD: AVG 0.329952 MAX 0.360815 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11424 LOAD: AVG 0.329952 MAX 0.34953 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11424 LDB: =============== DONE WITH MIGRATION ================ 11424 Info: useSync: 1 useProxySync: 0 PRESSURE: 39865000 245.238 310.081 -136.177 310.081 465.493 195.997 -136.177 195.997 508.29 GPRESSURE: 39865000 242.88 281.037 -185.505 262.267 560.609 327.324 -36.0392 74.9812 498.343 PRESSAVG: 39865000 15.8633 10.9293 7.43793 10.9293 -6.08179 0.608832 7.43793 0.608832 21.9011 GPRESSAVG: 39865000 17.3897 10.5265 7.05428 12.3468 -4.1715 0.838585 8.12014 0.490686 21.1107 TIMING: 39865000 CPU: 11422.4, 0.00977435/step Wall: 11422.4, 0.00977435/step, 27.5175 hours remaining, 3878.378906 MB of memory 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 1924.5296 10485.3349 6814.4693 103.6394 -81573.7381 712.4025 0.0000 0.0000 24499.4914 -37033.8709 311.3427 -61533.3623 -36852.6312 311.8895 406.3401 433.9442 349302.2367 10.5609 11.4429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39865000 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: 39865500 -287.427 72.389 -177.267 72.389 102.86 257.262 -177.267 257.262 -148.43 GPRESSURE: 39865500 -199.442 -15.5643 -36.7107 36.1889 113.868 238.695 -237.884 217.81 -206.517 PRESSAVG: 39865500 16.2308 9.49694 47.0853 9.49694 -46.1625 -43.0386 47.0853 -43.0386 -25.7901 GPRESSAVG: 39865500 15.5251 7.54968 47.2572 8.39055 -46.8034 -43.2152 48.341 -45.0918 -25.8184 TIMING: 39865500 CPU: 11427.3, 0.00975129/step Wall: 11427.3, 0.00975129/step, 27.4512 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39865500 1975.5499 10466.1938 6863.0118 80.4578 -81636.5046 620.4635 0.0000 0.0000 24649.2847 -36981.5430 313.2463 -61630.8277 -36804.4859 311.0994 -110.9992 -97.3639 350810.2326 -18.5740 -19.0322 PRESSURE: 39866000 59.7593 55.1246 -111.551 55.1246 158.531 218.022 -111.551 218.022 0.501962 GPRESSURE: 39866000 72.2923 166.229 -167.553 59.8192 199.933 193.379 -150.473 276.331 -111.953 PRESSAVG: 39866000 20.9957 30.1325 17.2375 30.1325 -11.3645 -49.4005 17.2375 -49.4005 23.0047 GPRESSAVG: 39866000 21.3546 31.7007 19.1983 28.691 -11.6252 -50.5626 15.9126 -46.7711 22.4215 TIMING: 39866000 CPU: 11432.1, 0.00968487/step Wall: 11432.1, 0.00968487/step, 27.2629 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39866000 1897.8649 10560.5010 6828.5282 86.6496 -81862.6620 846.4348 0.0000 0.0000 24571.1091 -37071.5743 312.2529 -61642.6835 -36883.8038 311.1788 72.9309 53.4244 350709.5999 10.8787 10.7170 PRESSURE: 39866500 -615.125 92.3722 29.4766 92.3722 -470.071 27.9122 29.4766 27.9122 -694.181 GPRESSURE: 39866500 -586.72 254.109 120.428 37.6725 -588.563 153.529 -113.19 -65.5418 -627.93 PRESSAVG: 39866500 50.5383 41.856 12.6174 41.856 -55.8021 33.9399 12.6174 33.9399 -17.0253 GPRESSAVG: 39866500 48.6309 42.6808 14.6621 43.8114 -54.586 34.4974 11.4837 32.9143 -16.1254 TIMING: 39866500 CPU: 11436.9, 0.00969891/step Wall: 11436.9, 0.00969891/step, 27.3011 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39866500 1922.7738 10658.6042 6880.9067 95.8184 -81360.3052 438.0632 0.0000 0.0000 24392.8941 -36971.2448 309.9881 -61364.1389 -36806.2615 311.5042 -593.1255 -601.0713 350547.3650 -7.4297 -7.3602 LDB: ============= START OF LOAD BALANCING ============== 11439.1 LDB: ============== END OF LOAD BALANCING =============== 11439.1 LDB: =============== DONE WITH MIGRATION ================ 11439.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11439.5 LDB: Largest compute 100 load 0.042645 is 12.9% of average load 0.329929 LDB: Average compute 0.012471 is 3.8% of average load 0.329929 LDB: TIME 11439.5 LOAD: AVG 0.329929 MAX 0.358791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11439.5 LOAD: AVG 0.329929 MAX 0.358791 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11439.5 LOAD: AVG 0.329929 MAX 0.349544 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11439.5 LDB: =============== DONE WITH MIGRATION ================ 11439.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39867000 -55.7329 244.266 97.4477 244.266 190.287 175.923 97.4477 175.923 -57.9433 GPRESSURE: 39867000 -21.3269 192.943 186.025 243.922 114.734 85.8304 -121.032 -36.354 92.6464 PRESSAVG: 39867000 -10.4637 1.60809 -28.5136 1.60809 -24.318 61.3831 -28.5136 61.3831 -0.34194 GPRESSAVG: 39867000 -7.62172 1.4678 -27.7516 0.280583 -25.8254 63.3628 -28.5571 60.7236 1.19877 TIMING: 39867000 CPU: 11441.8, 0.00980138/step Wall: 11441.8, 0.00980138/step, 27.5882 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39867000 1929.7386 10604.2704 6866.0676 92.4586 -81386.0664 640.5997 0.0000 0.0000 24514.4088 -36738.5227 311.5323 -61252.9315 -36563.0056 311.6489 25.5369 62.0180 349328.4954 -11.7079 -10.7494 PRESSURE: 39867500 -112.719 -79.4852 440.02 -79.4852 -113.237 215.221 440.02 215.221 -331.911 GPRESSURE: 39867500 25.7364 -134.881 229.109 -3.40536 -45.4153 187.489 71.6225 343.423 -439.012 PRESSAVG: 39867500 8.98316 -5.9235 -35.7629 -5.9235 -40.4536 40.4772 -35.7629 40.4772 11.0269 GPRESSAVG: 39867500 11.189 -5.97924 -36.9347 -5.02273 -40.8186 40.8238 -37.233 40.6816 11.0586 TIMING: 39867500 CPU: 11446.7, 0.00974022/step Wall: 11446.7, 0.00974022/step, 27.4146 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39867500 1979.6785 10563.6347 6860.5782 102.2556 -81240.5493 531.4344 0.0000 0.0000 24495.3787 -36707.5892 311.2905 -61202.9679 -36529.4893 313.1394 -185.9557 -152.8970 351242.5575 -6.8145 -6.1903 PRESSURE: 39868000 -701.887 121.983 -23.3135 121.983 -529.305 -192.323 -23.3135 -192.323 -299.676 GPRESSURE: 39868000 -707.063 42.5009 223.876 178.663 -423.186 -274.257 4.6416 -2.7222 -342.226 PRESSAVG: 39868000 94.3802 -16.1475 -9.89343 -16.1475 -36.8586 -23.1922 -9.89343 -23.1922 -5.87659 GPRESSAVG: 39868000 94.2886 -17.513 -9.133 -17.0659 -35.8745 -21.1421 -9.45769 -24.12 -6.61497 TIMING: 39868000 CPU: 11451.6, 0.00971439/step Wall: 11451.6, 0.00971439/step, 27.3406 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39868000 1902.3205 10552.5228 6854.9776 91.5620 -81413.5262 473.5549 0.0000 0.0000 24627.4039 -36911.1845 312.9683 -61538.5884 -36736.8951 312.5949 -510.2894 -490.8251 349642.3077 17.2150 17.2664 LDB: ============= START OF LOAD BALANCING ============== 11454.7 LDB: ============== END OF LOAD BALANCING =============== 11454.7 LDB: =============== DONE WITH MIGRATION ================ 11454.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11455.1 LDB: Largest compute 2465 load 0.041914 is 12.6% of average load 0.331341 LDB: Average compute 0.012549 is 3.8% of average load 0.331341 LDB: TIME 11455.1 LOAD: AVG 0.331341 MAX 0.35553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11455.1 LOAD: AVG 0.331341 MAX 0.35553 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11455.1 LOAD: AVG 0.331341 MAX 0.350813 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11455.1 LDB: =============== DONE WITH MIGRATION ================ 11455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39868500 27.1233 -61.7367 46.825 -61.7367 -41.0852 112.35 46.825 112.35 158.275 GPRESSURE: 39868500 10.5962 171.427 112.926 -8.33937 -73.537 -52.6098 90.5652 247.622 283.314 PRESSAVG: 39868500 27.2372 1.91271 32.3797 1.91271 -17.6397 19.0623 32.3797 19.0623 -37.4158 GPRESSAVG: 39868500 24.4692 3.05163 31.8574 3.32341 -17.5368 18.0012 32.9254 19.7378 -36.5643 TIMING: 39868500 CPU: 11456.4, 0.00973887/step Wall: 11456.4, 0.00973887/step, 27.4082 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39868500 1921.9552 10489.2153 6856.6281 93.7233 -81532.2739 542.5126 0.0000 0.0000 24305.0456 -37323.1937 308.8717 -61628.2392 -37143.1169 310.6032 48.1045 73.4578 349796.1853 -9.2727 -9.8773 PRESSURE: 39869000 278.601 373.852 -413.966 373.852 -156.748 -296.442 -413.966 -296.442 -341.738 GPRESSURE: 39869000 285.739 292.905 -415.905 447.884 -47.9524 -150.46 -305.006 -273.258 -393.145 PRESSAVG: 39869000 -4.74727 21.4246 -19.1415 21.4246 6.507 -46.554 -19.1415 -46.554 -26.6602 GPRESSAVG: 39869000 -3.4557 20.2671 -21.2581 21.3827 4.19824 -46.4421 -19.1038 -47.3492 -26.3649 TIMING: 39869000 CPU: 11461.3, 0.00966008/step Wall: 11461.3, 0.00966008/step, 27.1851 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39869000 1923.1254 10522.5746 6852.2003 98.7828 -81606.3686 538.6384 0.0000 0.0000 24545.6903 -37125.3567 311.9298 -61671.0470 -36946.8687 309.9861 -73.2950 -51.7861 348862.6281 -8.3002 -8.5408 PRESSURE: 39869500 -539.734 221.661 -125.049 221.661 24.7265 206.136 -125.049 206.136 346.624 GPRESSURE: 39869500 -483.38 281.506 -57.3672 37.0064 -62.7484 207.165 -224.281 174.609 355.868 PRESSAVG: 39869500 10.7059 -9.03581 -9.86429 -9.03581 -4.4748 23.3289 -9.86429 23.3289 9.26602 GPRESSAVG: 39869500 11.3768 -7.90498 -9.53443 -7.69245 -4.72083 21.9842 -9.15796 24.2291 10.5575 TIMING: 39869500 CPU: 11466.2, 0.00975342/step Wall: 11466.2, 0.00975342/step, 27.4464 hours remaining, 3878.378906 MB of memory in use. ENERGY: 39869500 1900.6076 10339.6274 6895.0931 97.7563 -81468.2267 535.2753 0.0000 0.0000 24378.3642 -37321.5028 309.8034 -61699.8670 -37139.8237 310.2883 -56.1280 -63.4202 349445.6398 5.1657 5.7378 LDB: ============= START OF LOAD BALANCING ============== 11470.3 LDB: ============== END OF LOAD BALANCING =============== 11470.3 LDB: =============== DONE WITH MIGRATION ================ 11470.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11470.7 LDB: Largest compute 2465 load 0.044819 is 13.5% of average load 0.331286 LDB: Average compute 0.012501 is 3.8% of average load 0.331286 LDB: TIME 11470.7 LOAD: AVG 0.331286 MAX 0.362883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.38 MB LDB: TIME 11470.7 LOAD: AVG 0.331286 MAX 0.362883 PROXIES: TOTAL 1090 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: TIME 11470.7 LOAD: AVG 0.331286 MAX 0.350542 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.38 MB LDB: ============== END OF LOAD BALANCING =============== 11470.7 LDB: =============== DONE WITH MIGRATION ================ 11470.7 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 -369.709 36.1274 102.978 36.1274 223.556 -227.343 102.978 -227.343 -8.48886 GPRESSURE: 39870000 -329.162 -39.162 153.786 -36.0704 285.858 -160.636 275.079 -220.053 -51.2956 PRESSAVG: 39870000 -20.6048 -32.8806 -23.2191 -32.8806 -5.08603 -37.7202 -23.2191 -37.7202 0.603209 GPRESSAVG: 39870000 -19.4322 -33.9521 -22.4015 -34.2882 -5.88315 -38.6112 -22.4992 -38.0993 1.49156 TIMING: 39870000 CPU: 11471.1, 0.00980425/step Wall: 11471.1, 0.00980425/step, 27.5881 hours remaining, 3878.511719 MB of memory 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 1913.9755 10520.5276 6829.8021 97.8377 -81468.9145 461.6089 0.0000 0.0000 24382.5553 -37262.6073 309.8567 -61645.1627 -37089.1230 310.0311 -51.5471 -31.5331 349451.9259 -8.3626 -7.9413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39870000 PRESSURE: 39870500 -406.846 -64.6349 271.252 -64.6349 -465.234 117.888 271.252 117.888 -354.854 GPRESSURE: 39870500 -465.468 89.8336 214.378 -140.018 -207.372 78.1849 195.948 71.8586 -415.236 PRESSAVG: 39870500 65.598 -32.8058 -53.6274 -32.8058 17.8242 -41.0629 -53.6274 -41.0629 20.2154 GPRESSAVG: 39870500 64.3404 -31.4872 -52.1722 -31.541 18.8677 -42.616 -52.1402 -42.3862 19.8645 TIMING: 39870500 CPU: 11476, 0.00987926/step Wall: 11476, 0.00987926/step, 27.7978 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39870500 1937.0668 10401.2398 6831.8799 81.1372 -81540.4047 371.2319 0.0000 0.0000 24506.1277 -37411.7214 311.4271 -61917.8490 -37233.1748 309.3956 -408.9780 -362.6921 349155.7218 34.5459 34.3575 PRESSURE: 39871000 -27.792 -168.312 -17.986 -168.312 -328.429 84.157 -17.986 84.157 -167.891 GPRESSURE: 39871000 63.3105 -146.187 92.4121 -92.6334 -352.17 198.771 -69.1227 85.3094 -241.314 PRESSAVG: 39871000 16.8651 -10.8936 22.4721 -10.8936 -24.5167 -46.1288 22.4721 -46.1288 13.3932 GPRESSAVG: 39871000 15.7353 -12.5688 23.5458 -12.3237 -24.1004 -44.5258 20.5761 -47.3961 14.3851 TIMING: 39871000 CPU: 11480.8, 0.00963672/step Wall: 11480.8, 0.00963672/step, 27.114 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39871000 1909.0808 10411.7911 6856.7258 92.3439 -81557.8872 579.9811 0.0000 0.0000 24305.8060 -37402.1586 308.8813 -61707.9645 -37225.4573 309.7189 -174.7039 -176.7245 350981.3370 1.9139 2.0066 LDB: ============= START OF LOAD BALANCING ============== 11485.9 LDB: ============== END OF LOAD BALANCING =============== 11485.9 LDB: =============== DONE WITH MIGRATION ================ 11485.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11486.3 LDB: Largest compute 2465 load 0.048902 is 14.8% of average load 0.330793 LDB: Average compute 0.012474 is 3.8% of average load 0.330793 LDB: TIME 11486.3 LOAD: AVG 0.330793 MAX 0.360299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11486.3 LOAD: AVG 0.330793 MAX 0.360299 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11486.3 LOAD: AVG 0.330793 MAX 0.350382 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11486.3 LDB: =============== DONE WITH MIGRATION ================ 11486.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39871500 17.9765 63.1225 -189.317 63.1225 24.0346 312.528 -189.317 312.528 464.475 GPRESSURE: 39871500 31.535 97.7256 -142.223 -4.34893 139.172 138.629 -21.5075 233.788 401.717 PRESSAVG: 39871500 -35.5713 0.800965 -29.7492 0.800965 15.2924 50.1904 -29.7492 50.1904 1.93504 GPRESSAVG: 39871500 -35.9708 0.424735 -29.643 1.48232 13.0695 50.1993 -30.104 51.0997 3.14019 TIMING: 39871500 CPU: 11485.7, 0.00971897/step Wall: 11485.7, 0.00971897/step, 27.344 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39871500 1933.8378 10508.2266 6838.1040 107.1436 -81829.4130 702.9950 0.0000 0.0000 24355.6161 -37383.4899 309.5143 -61739.1060 -37211.9814 309.5602 168.8287 190.8078 349116.9892 -6.1146 -6.5870 PRESSURE: 39872000 309.227 15.2068 58.1726 15.2068 97.342 9.12041 58.1726 9.12041 187.676 GPRESSURE: 39872000 325.46 87.3253 -61.8299 25.3667 150.028 47.5213 -77.0723 -2.00548 264.088 PRESSAVG: 39872000 6.059 -3.13254 -8.53828 -3.13254 14.1602 -24.5606 -8.53828 -24.5606 -17.9342 GPRESSAVG: 39872000 5.47235 -2.84704 -8.76899 -2.50446 14.9079 -22.2286 -8.12136 -23.3709 -15.1559 TIMING: 39872000 CPU: 11490.5, 0.00969124/step Wall: 11490.5, 0.00969124/step, 27.2647 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39872000 1923.6869 10342.2795 6852.2938 93.8222 -81540.3803 733.8249 0.0000 0.0000 24272.8172 -37321.6559 308.4621 -61594.4731 -37143.7522 309.3414 198.0815 246.5253 350855.2142 0.7617 1.7415 PRESSURE: 39872500 -610.024 6.72379 1.67193 6.72379 -642.357 30.0919 1.67193 30.0919 553.125 GPRESSURE: 39872500 -512.885 -175.404 31.4526 176.099 -604.756 -7.86425 -86.2337 199.795 448.769 PRESSAVG: 39872500 -77.9499 1.68215 -36.4042 1.68215 17.1591 -53.3898 -36.4042 -53.3898 -25.1624 GPRESSAVG: 39872500 -76.2135 0.951619 -35.5278 1.97028 16.3156 -55.5374 -35.5771 -53.676 -24.8376 TIMING: 39872500 CPU: 11495.4, 0.00973227/step Wall: 11495.4, 0.00973227/step, 27.3788 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39872500 1833.8833 10269.4076 6918.7329 94.2831 -81448.8398 694.2079 0.0000 0.0000 24388.6956 -37249.6295 309.9347 -61638.3250 -37074.1498 309.6193 -233.0857 -222.9572 351853.9155 -28.6511 -28.2452 LDB: ============= START OF LOAD BALANCING ============== 11501.5 LDB: ============== END OF LOAD BALANCING =============== 11501.5 LDB: =============== DONE WITH MIGRATION ================ 11501.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11501.9 LDB: Largest compute 2465 load 0.044306 is 13.5% of average load 0.329366 LDB: Average compute 0.012480 is 3.8% of average load 0.329366 LDB: TIME 11501.9 LOAD: AVG 0.329366 MAX 0.354535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11501.9 LOAD: AVG 0.329366 MAX 0.354535 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11501.9 LOAD: AVG 0.329366 MAX 0.34854 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11501.9 LDB: =============== DONE WITH MIGRATION ================ 11501.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39873000 -93.2145 -312.344 370.947 -312.344 431.321 375.254 370.947 375.254 527.903 GPRESSURE: 39873000 3.9173 -272.328 481.153 -140.503 274.193 210.979 400.228 340.535 666.195 PRESSAVG: 39873000 -7.67926 43.2148 30.3512 43.2148 11.9675 8.89868 30.3512 8.89868 26.2029 GPRESSAVG: 39873000 -8.92386 45.6423 31.5669 44.5748 12.1312 8.14893 31.914 6.99427 24.5742 TIMING: 39873000 CPU: 11500.3, 0.00979348/step Wall: 11500.3, 0.00979348/step, 27.5496 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39873000 1904.0488 10473.7321 6875.7480 94.8731 -81929.2537 990.0320 0.0000 0.0000 24457.8601 -37132.9595 310.8137 -61590.8196 -36959.2332 310.0359 288.6698 314.7686 349711.0459 10.1637 9.2605 PRESSURE: 39873500 -806.711 129.466 -154.361 129.466 -202.217 282.876 -154.361 282.876 -183.097 GPRESSURE: 39873500 -829.129 43.8338 -49.5991 126.141 -246.571 117.656 -183.521 334.492 -107.461 PRESSAVG: 39873500 9.88225 32.0737 22.9356 32.0737 -15.001 59.9152 22.9356 59.9152 6.72221 GPRESSAVG: 39873500 8.67818 29.5963 23.4098 33.9208 -13.7846 61.257 21.4029 60.9963 7.76985 TIMING: 39873500 CPU: 11505.1, 0.00971109/step Wall: 11505.1, 0.00971109/step, 27.3165 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39873500 1888.5940 10396.8714 6857.6894 82.2065 -81323.4829 434.3409 0.0000 0.0000 24411.8791 -37251.9015 310.2293 -61663.7807 -37069.5958 311.1701 -397.3419 -394.3869 350270.3683 0.5345 0.8878 PRESSURE: 39874000 78.8045 -13.4392 -76.8755 -13.4392 300.114 -0.336148 -76.8755 -0.336147 124.953 GPRESSURE: 39874000 19.4561 173.393 -42.4535 -35.8244 379.067 -12.0528 -91.9581 163.486 234.038 PRESSAVG: 39874000 11.7212 14.8809 -5.77888 14.8809 15.2459 56.5468 -5.77888 56.5468 -6.17855 GPRESSAVG: 39874000 9.80695 17.9233 -4.57823 12.6836 15.9841 56.7164 -7.13163 58.2807 -6.07901 TIMING: 39874000 CPU: 11510, 0.00978502/step Wall: 11510, 0.00978502/step, 27.5231 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39874000 1920.7019 10483.5640 6827.0330 91.8891 -81525.0097 555.8638 0.0000 0.0000 24458.3488 -37187.6091 310.8199 -61645.9579 -37012.7200 311.4122 167.9572 210.8535 349752.3545 6.9295 6.5707 PRESSURE: 39874500 -295.608 -505.844 89.8149 -505.844 -210.106 -170.605 89.8149 -170.605 -258.06 GPRESSURE: 39874500 -124.067 -560.277 -31.7928 -346.387 -338.436 -131.457 218.12 -73.4077 -259.088 PRESSAVG: 39874500 -48.8905 -62.9843 -65.9813 -62.9843 55.5345 -37.6248 -65.9813 -37.6248 5.72344 GPRESSAVG: 39874500 -49.7228 -62.1977 -66.4439 -64.5245 55.6281 -38.028 -65.0433 -38.2676 5.41161 TIMING: 39874500 CPU: 11514.9, 0.00970217/step Wall: 11514.9, 0.00970216/step, 27.2887 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39874500 1935.8089 10407.7829 6872.0729 89.0691 -81578.4431 579.1703 0.0000 0.0000 24567.3017 -37127.2374 312.2045 -61694.5390 -36946.5378 311.3237 -254.5912 -240.5300 349377.0340 4.1225 3.7723 LDB: ============= START OF LOAD BALANCING ============== 11517.1 LDB: ============== END OF LOAD BALANCING =============== 11517.1 LDB: =============== DONE WITH MIGRATION ================ 11517.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11517.5 LDB: Largest compute 2465 load 0.044119 is 13.3% of average load 0.330761 LDB: Average compute 0.012484 is 3.8% of average load 0.330761 LDB: TIME 11517.5 LOAD: AVG 0.330761 MAX 0.355155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11517.5 LOAD: AVG 0.330761 MAX 0.355155 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11517.5 LOAD: AVG 0.330761 MAX 0.349968 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11517.5 LDB: =============== DONE WITH MIGRATION ================ 11517.5 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 PRESSURE: 39875000 -7.65199 41.4555 99.5945 41.4555 144.775 -178.884 99.5945 -178.884 31.7694 GPRESSURE: 39875000 166.251 -106.246 72.5909 101.067 19.5468 -113.51 27.929 -179.695 103.227 PRESSAVG: 39875000 12.1714 -3.33487 -18.2834 -3.33487 32.2348 -11.1169 -18.2834 -11.1169 43.6772 GPRESSAVG: 39875000 12.1904 -6.13797 -17.3823 -0.213492 32.959 -10.8957 -16.9638 -8.69181 44.5959 TIMING: 39875000 CPU: 11519.7, 0.00971638/step Wall: 11519.7, 0.00971639/step, 27.3273 hours remaining, 3878.511719 MB of memory 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 1899.9023 10306.5009 6820.9901 92.0021 -81723.5487 690.5935 0.0000 0.0000 24442.5486 -37471.0112 310.6191 -61913.5598 -37286.6816 310.3546 56.2974 96.3416 349441.1056 29.3611 29.9151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39875000 WRITING VELOCITIES TO RESTART FILE AT STEP 39875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39875500 408.926 13.486 148.456 13.486 -112.238 191.828 148.456 191.828 346.466 GPRESSURE: 39875500 388.85 76.0698 145.793 225.802 2.52211 92.618 120.125 83.625 342.102 PRESSAVG: 39875500 23.3221 -36.2976 -13.9251 -36.2976 -24.8036 18.7426 -13.9251 18.7426 21.5812 GPRESSAVG: 39875500 22.1723 -36.4256 -13.1806 -37.9237 -23.7974 18.8652 -13.2923 16.6995 23.9712 TIMING: 39875500 CPU: 11524.6, 0.00966265/step Wall: 11524.6, 0.00966265/step, 27.1749 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39875500 1857.7846 10443.1037 6823.4973 96.1033 -82031.4395 877.4372 0.0000 0.0000 24464.3442 -37469.1692 310.8961 -61933.5133 -37292.8876 308.9600 214.3845 244.4913 350430.4478 6.6999 7.4487 PRESSURE: 39876000 -287.628 197.238 10.3177 197.238 708.398 109.813 10.3177 109.813 283.811 GPRESSURE: 39876000 -138.397 282.576 25.5461 52.1595 667.145 -0.432517 -90.856 92.871 237.246 PRESSAVG: 39876000 46.3724 -50.4448 -43.5335 -50.4448 49.537 -53.5846 -43.5335 -53.5846 -27.6711 GPRESSAVG: 39876000 46.1742 -49.8645 -41.7729 -48.2639 49.6711 -53.7464 -43.4564 -52.9334 -27.2032 TIMING: 39876000 CPU: 11529.4, 0.00969843/step Wall: 11529.4, 0.00969843/step, 27.2741 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39876000 1924.5079 10476.3364 6905.6250 99.0640 -81801.0689 741.8623 0.0000 0.0000 24447.9699 -37205.7034 310.6880 -61653.6733 -37029.0294 309.9402 234.8602 255.3315 349479.4375 22.7461 22.8807 LDB: ============= START OF LOAD BALANCING ============== 11532.6 LDB: ============== END OF LOAD BALANCING =============== 11532.6 LDB: =============== DONE WITH MIGRATION ================ 11532.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11533 LDB: Largest compute 2465 load 0.043747 is 13.2% of average load 0.332409 LDB: Average compute 0.012508 is 3.8% of average load 0.332409 LDB: TIME 11533 LOAD: AVG 0.332409 MAX 0.355466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11533 LOAD: AVG 0.332409 MAX 0.355466 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11533 LOAD: AVG 0.332409 MAX 0.352081 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11533 LDB: =============== DONE WITH MIGRATION ================ 11533 Info: useSync: 1 useProxySync: 0 PRESSURE: 39876500 23.0995 190.761 -313.208 190.761 -377.834 -29.0036 -313.208 -29.0036 367.618 GPRESSURE: 39876500 181.758 244.797 -385.913 298.463 -435.667 -184.423 -361.293 166.064 324.216 PRESSAVG: 39876500 103.74 -62.6226 28.808 -62.6226 -56.9726 -8.41035 28.808 -8.41035 -6.9022 GPRESSAVG: 39876500 102.49 -61.7146 27.2494 -60.3419 -55.1665 -8.44416 27.2883 -8.06674 -5.45431 TIMING: 39876500 CPU: 11534.3, 0.00969783/step Wall: 11534.3, 0.00969783/step, 27.2711 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39876500 1970.8492 10511.4770 6891.1259 87.6305 -81781.0290 728.6316 0.0000 0.0000 24387.3571 -37203.9578 309.9177 -61591.3148 -37025.4951 311.0519 4.2944 23.4353 349065.3642 13.2882 13.9564 PRESSURE: 39877000 -169.503 -177.167 -96.2571 -177.167 283.076 72.2866 -96.2571 72.2866 -324.88 GPRESSURE: 39877000 -93.464 -243.786 23.9839 -119.916 131.145 226.669 -171.268 198.696 -274.638 PRESSAVG: 39877000 55.0223 7.12215 50.614 7.12215 -62.504 16.8233 50.614 16.8233 4.17455 GPRESSAVG: 39877000 55.2962 7.83711 50.3868 6.19286 -62.4893 18.7694 50.8026 16.9472 3.5557 TIMING: 39877000 CPU: 11539.1, 0.0097203/step Wall: 11539.1, 0.0097203/step, 27.3329 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39877000 1948.2110 10599.3677 6845.2157 92.6047 -81774.9122 606.1382 0.0000 0.0000 24440.1742 -37243.2007 310.5889 -61683.3749 -37069.9692 311.2699 -70.4360 -78.9855 348564.9154 -1.1024 -1.2124 PRESSURE: 39877500 175.977 54.7307 -116.251 54.7307 -23.2099 284.239 -116.251 284.239 -334.883 GPRESSURE: 39877500 220.578 138.745 -115.393 229.271 53.7104 437.031 0.273944 165.54 -375.242 PRESSAVG: 39877500 -30.2678 70.7858 -10.6161 70.7858 -44.6796 12.7842 -10.6161 12.7842 -20.7058 GPRESSAVG: 39877500 -28.9195 70.9741 -9.42184 70.249 -45.3559 14.0432 -12.4137 14.336 -20.6813 TIMING: 39877500 CPU: 11544, 0.00974483/step Wall: 11544, 0.00974483/step, 27.4006 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39877500 1912.9928 10544.5433 6890.9582 91.4784 -81462.2637 531.8775 0.0000 0.0000 24253.4693 -37236.9444 308.2162 -61490.4137 -37060.1395 310.8681 -60.7054 -33.6512 350899.3689 -31.8844 -31.6522 LDB: ============= START OF LOAD BALANCING ============== 11548.1 LDB: ============== END OF LOAD BALANCING =============== 11548.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11548.1 LDB: ============= START OF LOAD BALANCING ============== 11548.5 LDB: Largest compute 2465 load 0.046851 is 14.2% of average load 0.329797 LDB: Average compute 0.012478 is 3.8% of average load 0.329797 LDB: TIME 11548.5 LOAD: AVG 0.329797 MAX 0.360645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11548.5 LOAD: AVG 0.329797 MAX 0.360645 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11548.5 LOAD: AVG 0.329797 MAX 0.348861 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11548.5 LDB: =============== DONE WITH MIGRATION ================ 11548.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39878000 189.643 403.043 -321.7 403.043 218.487 -314.19 -321.7 -314.19 164.208 GPRESSURE: 39878000 338.348 345.042 -242.22 489.506 144.929 -239.652 -358.941 -358.548 106.783 PRESSAVG: 39878000 -5.78822 0.09506 -17.7019 0.09506 -17.8026 33.6813 -17.7019 33.6813 -8.75058 GPRESSAVG: 39878000 -7.16084 0.549377 -18.1732 1.41835 -17.3857 33.625 -16.9558 35.0636 -9.45798 TIMING: 39878000 CPU: 11548.9, 0.00972154/step Wall: 11548.9, 0.00972154/step, 27.3337 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39878000 1925.2421 10394.9732 6852.0830 97.4982 -81891.6621 833.0384 0.0000 0.0000 24372.6334 -37416.1937 309.7306 -61788.8270 -37233.1030 310.0782 190.7795 196.6867 350181.6227 -10.7805 -11.3348 PRESSURE: 39878500 -351.705 -273.915 145.998 -273.915 278.653 -39.1423 145.998 -39.1423 572.793 GPRESSURE: 39878500 -156.669 -234.26 155.796 -33.1517 331.172 -130.151 61.9224 153.61 380.898 PRESSAVG: 39878500 45.4068 63.9679 43.3483 63.9679 40.005 49.7311 43.3483 49.7311 -24.8369 GPRESSAVG: 39878500 45.5322 63.16 42.3491 65.6165 39.1429 49.7057 42.443 48.3334 -24.4705 TIMING: 39878500 CPU: 11553.8, 0.00978749/step Wall: 11553.8, 0.00978748/step, 27.5178 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39878500 1873.1735 10370.4001 6844.2593 91.8767 -81570.9673 691.8918 0.0000 0.0000 24555.0950 -37144.2710 312.0493 -61699.3660 -36958.8925 309.5293 166.5803 185.1337 350095.9867 20.1916 20.0682 PRESSURE: 39879000 143.336 259.032 227.226 259.032 235.418 -218.04 227.226 -218.04 217.108 GPRESSURE: 39879000 307.754 319.785 85.7663 138.852 212.739 -257.885 163.474 -151.243 138.576 PRESSAVG: 39879000 26.5532 70.2144 32.2615 70.2144 14.5713 -6.79888 32.2615 -6.79888 -22.6241 GPRESSAVG: 39879000 27.8351 70.4797 31.3808 67.9085 14.8938 -5.94843 33.1785 -6.86897 -23.013 TIMING: 39879000 CPU: 11558.6, 0.00969735/step Wall: 11558.6, 0.00969735/step, 27.263 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39879000 1962.6683 10461.7760 6863.5009 74.1504 -81274.8359 720.7370 0.0000 0.0000 24468.0567 -36723.9465 310.9432 -61192.0032 -36552.6513 311.3012 198.6209 219.6898 351093.1895 6.1668 6.5720 LDB: ============= START OF LOAD BALANCING ============== 11563.7 LDB: ============== END OF LOAD BALANCING =============== 11563.7 LDB: =============== DONE WITH MIGRATION ================ 11563.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11564.1 LDB: Largest compute 2465 load 0.043836 is 13.4% of average load 0.327216 LDB: Average compute 0.012385 is 3.8% of average load 0.327216 LDB: TIME 11564.1 LOAD: AVG 0.327216 MAX 0.352995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11564.1 LOAD: AVG 0.327216 MAX 0.352995 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11564.1 LOAD: AVG 0.327216 MAX 0.345984 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11564.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11564.1 PRESSURE: 39879500 301.564 258.308 349.08 258.308 -383.519 37.6165 349.08 37.6165 224.676 GPRESSURE: 39879500 196.617 358.966 326.482 419.101 -210.235 53.8767 562.737 37.3741 99.3578 PRESSAVG: 39879500 -18.4518 57.7546 4.55086 57.7546 -14.3212 -27.6151 4.55086 -27.6151 40.7419 GPRESSAVG: 39879500 -19.0978 57.7068 4.29809 58.6125 -13.305 -29.9555 6.98949 -27.9068 39.3009 TIMING: 39879500 CPU: 11563.4, 0.00968344/step Wall: 11563.4, 0.00968344/step, 27.2226 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39879500 1905.3553 10369.4952 6909.7973 89.2750 -81556.5248 964.0031 0.0000 0.0000 24618.8366 -36699.7624 312.8594 -61318.5990 -36525.9773 311.3443 47.5735 28.5800 351422.3254 2.6563 2.2994 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 -54.1346 -222.837 200.139 -222.837 333.609 -65.5243 200.139 -65.5243 135.359 GPRESSURE: 39880000 -80.8235 -102.308 224.207 -179.512 443.666 -104.085 266.482 -128.408 112.254 PRESSAVG: 39880000 75.7746 -8.79988 -38.7363 -8.79988 -57.6881 1.75625 -38.7363 1.75625 0.451233 GPRESSAVG: 39880000 74.9524 -8.80687 -39.2752 -10.6032 -56.5311 2.61273 -39.8353 -0.652914 0.997673 TIMING: 39880000 CPU: 11568.3, 0.00970726/step Wall: 11568.3, 0.00970726/step, 27.2882 hours remaining, 3878.511719 MB of memory 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 1907.7783 10567.5829 6891.1619 91.1082 -81459.9587 504.8745 0.0000 0.0000 24489.6349 -37007.8180 311.2175 -61497.4528 -36841.4581 311.5984 138.2777 158.3657 350528.1980 6.1792 6.4730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39880000 PRESSURE: 39880500 -180.855 18.0874 37.8444 18.0874 -806.445 263.328 37.8444 263.328 279.527 GPRESSURE: 39880500 -193.942 184.417 -14.2169 -19.2766 -655.923 182.262 -45.3554 321.838 285.068 PRESSAVG: 39880500 62.0147 8.96041 15.3419 8.96041 -26.645 14.3084 15.3419 14.3084 8.78142 GPRESSAVG: 39880500 62.9846 8.51857 16.295 10.5765 -27.8786 12.3624 12.0314 14.0927 8.8444 TIMING: 39880500 CPU: 11573.1, 0.00967285/step Wall: 11573.1, 0.00967285/step, 27.1901 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39880500 1962.4518 10382.5627 6932.0653 91.4059 -81563.6418 616.4957 0.0000 0.0000 24387.2392 -37191.4213 309.9162 -61578.6605 -37011.8355 311.0966 -235.9242 -188.2657 350082.2736 14.7171 14.6501 LDB: ============= START OF LOAD BALANCING ============== 11579.2 LDB: ============== END OF LOAD BALANCING =============== 11579.2 LDB: =============== DONE WITH MIGRATION ================ 11579.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11579.6 LDB: Largest compute 2465 load 0.047560 is 14.4% of average load 0.330711 LDB: Average compute 0.012462 is 3.8% of average load 0.330711 LDB: TIME 11579.6 LOAD: AVG 0.330711 MAX 0.36475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11579.6 LOAD: AVG 0.330711 MAX 0.36475 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11579.6 LOAD: AVG 0.330711 MAX 0.350209 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11579.6 LDB: =============== DONE WITH MIGRATION ================ 11579.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39881000 526.012 186.709 -4.79648 186.709 -442.399 -295.432 -4.79648 -295.432 -454.89 GPRESSURE: 39881000 433.842 67.5984 231.87 266.924 -388.793 -306.55 87.0863 -210.351 -340.875 PRESSAVG: 39881000 30.7736 10.704 16.1085 10.704 9.33227 23.8962 16.1085 23.8962 6.12074 GPRESSAVG: 39881000 31.8701 10.9398 17.2543 10.5133 10.8032 22.6452 18.7137 22.9579 5.72722 TIMING: 39881000 CPU: 11578, 0.00978466/step Wall: 11578, 0.00978466/step, 27.503 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39881000 1889.0549 10548.0636 6811.5897 89.4107 -81468.9716 540.9165 0.0000 0.0000 24477.4791 -37112.4571 311.0630 -61589.9362 -36934.3873 310.9643 -123.7591 -98.6087 349759.2258 15.4089 16.1335 PRESSURE: 39881500 -109.001 268.953 -48.9661 268.953 -71.1915 -183.773 -48.9661 -183.773 175.421 GPRESSURE: 39881500 -29.8205 273.726 -40.5494 295.356 -108.938 -301.478 -20.5024 -253.211 240.084 PRESSAVG: 39881500 27.2219 31.4327 26.8007 31.4327 -65.3087 -44.1265 26.8007 -44.1265 -14.9837 GPRESSAVG: 39881500 27.1612 31.7277 25.2833 32.3879 -68.6698 -45.1221 28.8759 -46.558 -14.3542 TIMING: 39881500 CPU: 11582.9, 0.0096975/step Wall: 11582.9, 0.0096975/step, 27.2567 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39881500 1937.8921 10403.8829 6827.1920 93.7990 -81667.7006 643.7011 0.0000 0.0000 24665.4276 -37095.8058 313.4515 -61761.2335 -36913.6404 310.6176 -1.5906 33.7751 350351.0813 -17.6902 -18.6209 PRESSURE: 39882000 -183.534 338.209 234.513 338.209 -309.819 -155.367 234.513 -155.367 -377.353 GPRESSURE: 39882000 -72.0748 194.261 308.313 281.826 -385.03 -117.509 65.6254 -219.186 -405.106 PRESSAVG: 39882000 20.8495 26.18 17.0793 26.18 -28.2919 -13.9294 17.0793 -13.9294 0.454957 GPRESSAVG: 39882000 21.8355 24.6285 20.4384 25.4106 -27.086 -13.7394 14.8041 -12.512 -0.205872 TIMING: 39882000 CPU: 11587.7, 0.00968348/step Wall: 11587.7, 0.00968348/step, 27.2159 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39882000 1871.2325 10327.6318 6853.5730 89.9783 -81493.2707 449.6315 0.0000 0.0000 24428.7891 -37472.4347 310.4442 -61901.2237 -37298.9955 310.6799 -290.2351 -287.4038 350805.4345 -2.3292 -1.8188 PRESSURE: 39882500 -16.006 398.63 -189.117 398.63 -52.552 -25.7179 -189.117 -25.7179 -286.822 GPRESSURE: 39882500 24.3814 374.108 -249.924 311.027 -104.443 0.479148 -250.172 10.4248 -358.545 PRESSAVG: 39882500 38.5203 46.797 32.8893 46.797 -27.9308 -55.9788 32.8893 -55.9788 23.3904 GPRESSAVG: 39882500 37.5246 48.1202 33.0016 46.2203 -26.279 -54.0466 35.0633 -54.6549 23.6843 TIMING: 39882500 CPU: 11592.6, 0.00968986/step Wall: 11592.6, 0.00968986/step, 27.2326 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39882500 1951.4579 10374.1935 6866.7198 85.0594 -81523.5919 632.8895 0.0000 0.0000 24348.6468 -37264.6250 309.4258 -61613.2719 -37092.0968 309.6764 -118.4602 -146.2021 350973.8420 11.3266 11.6433 LDB: ============= START OF LOAD BALANCING ============== 11594.8 LDB: ============== END OF LOAD BALANCING =============== 11594.8 LDB: =============== DONE WITH MIGRATION ================ 11594.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11595.1 LDB: Largest compute 2465 load 0.044389 is 13.5% of average load 0.329507 LDB: Average compute 0.012434 is 3.8% of average load 0.329507 LDB: TIME 11595.1 LOAD: AVG 0.329507 MAX 0.362402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11595.1 LOAD: AVG 0.329507 MAX 0.362402 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11595.1 LOAD: AVG 0.329507 MAX 0.348878 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11595.2 LDB: =============== DONE WITH MIGRATION ================ 11595.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39883000 -280.022 21.6937 -69.4764 21.6937 -203.056 101.29 -69.4764 101.29 137.949 GPRESSURE: 39883000 -214.877 359.631 -50.8985 -265.141 -105.171 88.3254 -64.8998 206.015 44.0762 PRESSAVG: 39883000 -3.45753 32.8153 71.8581 32.8153 -26.4253 0.262867 71.8581 0.262867 -2.32282 GPRESSAVG: 39883000 -3.77343 34.1384 73.7932 31.2675 -26.275 -1.80493 70.839 0.515063 -3.41152 TIMING: 39883000 CPU: 11597.4, 0.00972537/step Wall: 11597.4, 0.00972537/step, 27.331 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39883000 1918.8211 10487.4308 6820.0519 88.1552 -81464.2617 602.7707 0.0000 0.0000 24267.7052 -37279.3268 308.3972 -61547.0320 -37100.0304 309.6274 -115.0429 -91.9908 349771.4640 -10.7352 -11.1533 PRESSURE: 39883500 352.75 -23.2532 48.1332 -23.2532 -533.492 -173.707 48.1332 -173.707 203.335 GPRESSURE: 39883500 300.691 -183.633 102.068 -70.6414 -402.386 -232.49 66.7668 -263.091 195.693 PRESSAVG: 39883500 11.9901 12.1337 25.6209 12.1337 -28.589 -20.2015 25.6209 -20.2015 36.4914 GPRESSAVG: 39883500 10.5646 10.5045 24.0443 11.0124 -28.3737 -19.8546 25.5183 -19.4183 35.3526 TIMING: 39883500 CPU: 11602.3, 0.00974296/step Wall: 11602.3, 0.00974296/step, 27.3791 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39883500 1901.1559 10407.5608 6830.1643 82.4225 -81409.1724 521.6707 0.0000 0.0000 24377.3263 -37288.8719 309.7902 -61666.1981 -37111.6937 309.8306 7.5312 31.3328 349848.7524 6.6308 5.8478 PRESSURE: 39884000 -72.704 66.138 -94.0558 66.138 -180.614 -164.046 -94.0558 -164.046 -284.876 GPRESSURE: 39884000 5.32214 154.046 -170.072 -25.5298 -155.713 -180.658 -98.6428 82.4712 -368.535 PRESSAVG: 39884000 -18.1788 -7.25516 49.5387 -7.25516 28.5193 -30.4962 49.5387 -30.4962 10.3065 GPRESSAVG: 39884000 -18.9226 -6.83217 50.7185 -8.67196 28.3343 -30.1403 48.6275 -32.17 11.7998 TIMING: 39884000 CPU: 11607.1, 0.0096507/step Wall: 11607.1, 0.0096507/step, 27.1185 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39884000 1907.4383 10521.7946 6736.2053 87.2971 -81718.6918 739.3948 0.0000 0.0000 24411.9219 -37314.6399 310.2299 -61726.5617 -37142.3292 309.6228 -179.3981 -172.9753 351129.6910 6.8823 7.0705 LDB: ============= START OF LOAD BALANCING ============== 11610.3 LDB: ============== END OF LOAD BALANCING =============== 11610.3 LDB: =============== DONE WITH MIGRATION ================ 11610.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11610.7 LDB: Largest compute 2465 load 0.046635 is 14.1% of average load 0.329645 LDB: Average compute 0.012489 is 3.8% of average load 0.329645 LDB: TIME 11610.7 LOAD: AVG 0.329645 MAX 0.355133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11610.7 LOAD: AVG 0.329645 MAX 0.355133 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11610.7 LOAD: AVG 0.329645 MAX 0.349171 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11610.7 LDB: =============== DONE WITH MIGRATION ================ 11610.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39884500 404.342 54.097 -317.77 54.097 -586.611 -312.448 -317.77 -312.448 -217.238 GPRESSURE: 39884500 330.854 50.5932 -326.352 94.684 -555.795 -166.917 -366.105 -322.402 -62.7648 PRESSAVG: 39884500 -11.4049 67.9888 23.0448 67.9888 27.2745 -39.3493 23.0448 -39.3493 24.0999 GPRESSAVG: 39884500 -9.65554 65.7933 21.8721 69.9203 26.7746 -37.883 22.7324 -40.6026 24.252 TIMING: 39884500 CPU: 11612, 0.0096771/step Wall: 11612, 0.0096771/step, 27.1913 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39884500 1890.1874 10478.3055 6819.3422 97.3045 -81660.0363 639.1252 0.0000 0.0000 24505.1992 -37230.5723 311.4153 -61735.7716 -37042.4974 310.0946 -133.1691 -95.9019 350132.1508 13.3232 13.7903 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: 39885000 153.198 118.769 279.093 118.769 403.622 -89.1047 279.093 -89.1047 464.301 GPRESSURE: 39885000 221.378 65.3816 291.483 151.421 430.654 -212.709 518.674 -234.123 477.024 PRESSAVG: 39885000 39.0681 30.6217 12.6732 30.6217 -38.6662 8.00481 12.6732 8.00482 -26.4337 GPRESSAVG: 39885000 38.7025 30.8448 13.1873 32.3018 -38.0319 7.96567 13.8965 7.61122 -25.8985 TIMING: 39885000 CPU: 11616.8, 0.00969264/step Wall: 11616.8, 0.00969264/step, 27.2336 hours remaining, 3878.511719 MB of memory 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 1898.7919 10421.2290 6846.8283 78.3195 -81761.4189 690.1369 0.0000 0.0000 24407.2044 -37418.9091 310.1699 -61826.1135 -37241.3464 309.7935 340.3736 376.3520 348411.7776 -8.6772 -8.4093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39885000 PRESSURE: 39885500 -62.8187 -102.757 -161.704 -102.757 -422.875 -121.019 -161.704 -121.019 -693.175 GPRESSURE: 39885500 42.071 -68.3543 -65.3632 -145.556 -534.359 -221.626 -68.1718 -310.038 -665.506 PRESSAVG: 39885500 13.3439 36.6749 17.7548 36.6749 8.24809 22.5501 17.7548 22.5501 -46.9322 GPRESSAVG: 39885500 12.7519 36.0827 18.859 35.0795 8.47372 20.9582 17.5108 22.3983 -47.6077 TIMING: 39885500 CPU: 11621.6, 0.00967428/step Wall: 11621.6, 0.00967428/step, 27.1807 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39885500 1871.3632 10431.9082 6841.4323 90.1254 -81344.8367 432.5120 0.0000 0.0000 24502.9262 -37174.5694 311.3864 -61677.4957 -36996.9033 310.8453 -392.9565 -385.9313 350587.2987 -8.4467 -8.7940 LDB: ============= START OF LOAD BALANCING ============== 11625.8 LDB: ============== END OF LOAD BALANCING =============== 11625.8 LDB: =============== DONE WITH MIGRATION ================ 11625.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11626.2 LDB: Largest compute 2465 load 0.047154 is 14.4% of average load 0.328328 LDB: Average compute 0.012439 is 3.8% of average load 0.328328 LDB: TIME 11626.2 LOAD: AVG 0.328328 MAX 0.359139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11626.2 LOAD: AVG 0.328328 MAX 0.359139 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11626.2 LOAD: AVG 0.328328 MAX 0.346694 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11626.2 LDB: =============== DONE WITH MIGRATION ================ 11626.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39886000 -622.873 -21.0984 160.717 -21.0984 -692.509 89.5729 160.717 89.5729 -9.32543 GPRESSURE: 39886000 -672.569 -145.676 116.81 37.3253 -648.184 88.157 133.585 -43.5036 43.8685 PRESSAVG: 39886000 2.80446 -15.6828 22.5719 -15.6828 -25.4196 9.05329 22.5719 9.05329 19.5925 GPRESSAVG: 39886000 0.532216 -15.2567 20.7902 -17.1813 -24.8494 7.88749 24.7624 9.04729 18.5917 TIMING: 39886000 CPU: 11626.5, 0.00977048/step Wall: 11626.5, 0.00977048/step, 27.4496 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39886000 1952.3146 10438.9744 6856.2159 92.8660 -81197.3938 427.8607 0.0000 0.0000 24410.8907 -37018.2715 310.2168 -61429.1622 -36835.8820 310.5052 -441.5690 -425.6282 350769.6504 -1.0075 -1.9085 PRESSURE: 39886500 -442.879 31.0368 -63.6798 31.0368 597.507 230.718 -63.6798 230.718 -56.4671 GPRESSURE: 39886500 -377.096 -14.3317 -75.5886 44.6902 558.057 60.4648 -28.9539 21.3542 -31.6034 PRESSAVG: 39886500 28.3342 25.779 35.5562 25.779 -43.4586 5.36732 35.5562 5.36732 6.46678 GPRESSAVG: 39886500 28.3041 25.5463 34.9977 27.0287 -45.5353 6.79835 34.0167 5.5845 5.97353 TIMING: 39886500 CPU: 11631.4, 0.00968331/step Wall: 11631.4, 0.00968331/step, 27.2034 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39886500 1874.9116 10350.9241 6912.1537 94.1425 -81547.5787 456.6954 0.0000 0.0000 24683.8536 -37174.8978 313.6856 -61858.7514 -36991.7930 310.8480 32.7204 49.7859 349427.5903 -2.8859 -3.7525 PRESSURE: 39887000 99.1218 282.96 117.104 282.96 -50.0972 -27.4349 117.104 -27.4349 -17.5258 GPRESSURE: 39887000 191.784 136.592 98.1881 196.094 -116.079 -51.257 133.114 18.0915 44.2723 PRESSAVG: 39887000 21.677 34.3435 42.185 34.3435 -15.1027 3.99927 42.185 3.99927 16.9606 GPRESSAVG: 39887000 23.5781 33.0066 42.2195 34.1101 -15.1584 5.38855 42.7199 4.85422 16.8096 TIMING: 39887000 CPU: 11636.2, 0.00972854/step Wall: 11636.2, 0.00972855/step, 27.3291 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39887000 1956.4020 10406.9085 6877.6736 101.5980 -81782.2773 602.7213 0.0000 0.0000 24492.9274 -37344.0465 311.2593 -61836.9740 -37160.4894 310.7783 10.4996 39.9925 348619.6342 7.8449 8.4097 LDB: ============= START OF LOAD BALANCING ============== 11641.4 LDB: ============== END OF LOAD BALANCING =============== 11641.4 LDB: =============== DONE WITH MIGRATION ================ 11641.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11641.7 LDB: Largest compute 2465 load 0.044585 is 13.5% of average load 0.331118 LDB: Average compute 0.012499 is 3.8% of average load 0.331118 LDB: TIME 11641.7 LOAD: AVG 0.331118 MAX 0.356324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11641.7 LOAD: AVG 0.331118 MAX 0.356324 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11641.7 LOAD: AVG 0.331118 MAX 0.349146 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11641.7 LDB: =============== DONE WITH MIGRATION ================ 11641.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39887500 -60.2017 -83.3172 70.9744 -83.3172 -238.372 350.668 70.9744 350.668 517.756 GPRESSURE: 39887500 -38.2881 5.11666 34.3457 -112.131 -193.248 294.266 130.808 279.934 489.33 PRESSAVG: 39887500 1.0822 28.2306 59.8397 28.2306 50.9264 -29.1481 59.8397 -29.1481 15.4339 GPRESSAVG: 39887500 0.487467 31.008 60.6571 25.6042 51.7475 -28.5806 58.3735 -28.6784 15.36 TIMING: 39887500 CPU: 11641.1, 0.00975971/step Wall: 11641.1, 0.00975971/step, 27.4153 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39887500 1851.7709 10347.3140 6867.6123 75.3011 -81758.7935 599.4004 0.0000 0.0000 24260.9381 -37756.4566 308.3112 -62017.3947 -37575.8786 309.3472 73.0607 85.9313 349625.2607 22.4808 22.5317 PRESSURE: 39888000 -438.192 -100.898 -338.676 -100.898 -646.311 116.831 -338.676 116.831 -504.32 GPRESSURE: 39888000 -513.916 -231.652 -271.977 -121.872 -452.003 211.14 -228.373 149.873 -539.161 PRESSAVG: 39888000 -82.1702 -2.29428 -13.9732 -2.29428 22.2388 12.6772 -13.9732 12.6772 5.81149 GPRESSAVG: 39888000 -83.1106 -4.66677 -14.8237 -1.58951 22.8589 14.1071 -14.3946 14.5797 7.64619 TIMING: 39888000 CPU: 11645.9, 0.00966511/step Wall: 11645.9, 0.00966511/step, 27.1482 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39888000 1873.6325 10259.3523 6767.8508 94.3239 -81538.4012 557.5451 0.0000 0.0000 24559.1821 -37426.5144 312.1013 -61985.6966 -37241.6976 308.2386 -529.6079 -501.6935 350307.4087 -18.0400 -17.5352 PRESSURE: 39888500 198.561 149.236 257.163 149.236 -283.814 -79.1242 257.163 -79.1242 432.41 GPRESSURE: 39888500 244.613 136.778 325.459 -119.87 -159.844 -103.904 400.705 -3.39332 314.606 PRESSAVG: 39888500 -33.7296 17.6673 19.7106 17.6673 11.1361 18.834 19.7106 18.834 -29.9601 GPRESSAVG: 39888500 -34.1901 17.776 17.0064 16.4499 10.8425 18.4306 19.7656 18.2067 -28.4564 TIMING: 39888500 CPU: 11650.8, 0.00968594/step Wall: 11650.8, 0.00968593/step, 27.2054 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39888500 1950.8006 10551.5174 6785.4502 74.4449 -81592.1407 735.9700 0.0000 0.0000 24354.5138 -37139.4438 309.5003 -61493.9576 -36970.7569 309.7596 115.7186 133.1247 350677.1840 -17.5179 -17.2680 LDB: ============= START OF LOAD BALANCING ============== 11656.8 LDB: ============== END OF LOAD BALANCING =============== 11656.8 LDB: =============== DONE WITH MIGRATION ================ 11656.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11657.2 LDB: Largest compute 2465 load 0.043977 is 13.3% of average load 0.330490 LDB: Average compute 0.012486 is 3.8% of average load 0.330490 LDB: TIME 11657.2 LOAD: AVG 0.33049 MAX 0.355226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11657.2 LOAD: AVG 0.33049 MAX 0.355226 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11657.2 LOAD: AVG 0.33049 MAX 0.348885 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11657.2 LDB: =============== DONE WITH MIGRATION ================ 11657.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39889000 163.334 352.481 -328.93 352.481 -173.916 351.744 -328.93 351.744 22.2734 GPRESSURE: 39889000 30.575 262.848 -255.854 276.393 59.9831 377.117 -413.513 476.635 -35.5917 PRESSAVG: 39889000 26.9819 43.3936 -7.43449 43.3936 -17.2896 28.5196 -7.43449 28.5196 -6.60435 GPRESSAVG: 39889000 27.6507 43.2985 -3.92131 41.1316 -19.2688 29.9634 -8.37213 30.4038 -6.10562 TIMING: 39889000 CPU: 11655.6, 0.00970721/step Wall: 11655.6, 0.00970722/step, 27.2638 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39889000 1870.6194 10423.6775 6905.4489 89.4442 -81537.0392 625.4758 0.0000 0.0000 24549.4915 -37072.8818 311.9781 -61622.3733 -36891.3115 310.8306 3.8970 18.3221 350333.4594 1.0293 0.7588 PRESSURE: 39889500 290.733 -537.306 186.267 -537.306 188.204 -22.7885 186.267 -22.7885 -156.434 GPRESSURE: 39889500 241.158 -381.058 96.7118 -667.037 13.2709 97.587 18.1135 -79.217 45.2699 PRESSAVG: 39889500 -21.5155 -7.53765 -30.4305 -7.53765 -4.41294 34.191 -30.4305 34.191 1.62485 GPRESSAVG: 39889500 -22.6403 -8.37165 -31.363 -7.73464 -5.44064 34.5222 -32.7757 33.3835 1.70082 TIMING: 39889500 CPU: 11660.4, 0.00960693/step Wall: 11660.4, 0.00960693/step, 26.9808 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39889500 1842.9938 10512.2426 6843.7826 81.1893 -81335.0598 586.1888 0.0000 0.0000 24495.6546 -36973.0081 311.2940 -61468.6627 -36808.1073 311.3760 107.5013 99.8995 349527.8623 -8.1012 -8.7934 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 -236.011 12.6016 181.703 12.6016 73.3437 23.2805 181.703 23.2805 263.631 GPRESSURE: 39890000 -193.706 111.587 79.6116 -67.6961 45.1687 -47.0857 172.789 -36.4145 307.885 PRESSAVG: 39890000 -6.61654 -10.5539 -51.1497 -10.5539 -5.87031 61.4855 -51.1497 61.4855 -5.74384 GPRESSAVG: 39890000 -6.85082 -10.5462 -49.7232 -9.36464 -5.25317 57.8846 -51.0717 61.0672 -7.02199 TIMING: 39890000 CPU: 11665.4, 0.00984254/step Wall: 11665.4, 0.00984254/step, 27.6411 hours remaining, 3878.511719 MB of memory 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 1881.3692 10440.4927 6803.0835 82.0049 -81622.2692 624.7643 0.0000 0.0000 24396.5984 -37393.9563 310.0351 -61790.5547 -37213.5154 310.0390 33.6545 53.1157 351028.5156 -6.0769 -6.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39890000 PRESSURE: 39890500 30.5164 18.0418 -147.593 18.0418 415.644 -197.359 -147.593 -197.359 194.18 GPRESSURE: 39890500 101.15 84.6268 -44.5395 89.3623 384.98 -125.782 -96.4202 -157.211 252.213 PRESSAVG: 39890500 50.7808 72.161 -41.9675 72.161 -56.5602 -33.7913 -41.9675 -33.7913 17.1533 GPRESSAVG: 39890500 49.5929 70.3249 -44.1327 72.2588 -55.4328 -33.3428 -40.8105 -34.4349 16.9407 TIMING: 39890500 CPU: 11670.3, 0.00978818/step Wall: 11670.3, 0.00978818/step, 27.4871 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39890500 1852.1050 10461.6007 6825.6076 84.9654 -81534.5798 483.8994 0.0000 0.0000 24641.6423 -37184.7596 313.1492 -61826.4019 -37004.5926 309.6988 213.4471 246.1143 349220.6812 3.7913 3.7003 LDB: ============= START OF LOAD BALANCING ============== 11672.4 LDB: ============== END OF LOAD BALANCING =============== 11672.4 LDB: =============== DONE WITH MIGRATION ================ 11672.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11672.8 LDB: Largest compute 2647 load 0.042009 is 12.6% of average load 0.332251 LDB: Average compute 0.012507 is 3.8% of average load 0.332251 LDB: TIME 11672.8 LOAD: AVG 0.332251 MAX 0.357066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11672.8 LOAD: AVG 0.332251 MAX 0.357066 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11672.8 LOAD: AVG 0.332251 MAX 0.351626 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11672.8 LDB: =============== DONE WITH MIGRATION ================ 11672.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39891000 -243.06 336.63 467.396 336.63 261.297 24.5941 467.396 24.5941 750.318 GPRESSURE: 39891000 -269.744 239.003 614.493 430.172 362.653 55.9387 320.349 -60.4721 712.521 PRESSAVG: 39891000 23.8062 41.5081 -63.7615 41.5081 -46.2279 48.141 -63.7615 48.141 -50.0675 GPRESSAVG: 39891000 24.653 42.1235 -64.1976 41.2476 -44.6325 47.093 -62.3212 48.0226 -49.3642 TIMING: 39891000 CPU: 11675.1, 0.00974229/step Wall: 11675.1, 0.00974229/step, 27.3569 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39891000 1979.3442 10447.5672 6798.5754 86.2200 -81218.2244 549.3695 0.0000 0.0000 24502.8059 -36854.3420 311.3848 -61357.1480 -36680.2337 310.2987 256.1850 268.4768 350187.3124 -24.1631 -23.1146 PRESSURE: 39891500 165.765 125.209 173.151 125.209 39.0456 -103.434 173.151 -103.434 -22.0508 GPRESSURE: 39891500 170.125 309.187 403.826 141.056 18.6036 -28.8054 178.666 -149.706 52.5059 PRESSAVG: 39891500 50.9054 -4.83162 33.5075 -4.83162 -54.7755 42.8845 33.5075 42.8845 -8.42756 GPRESSAVG: 39891500 52.6987 -5.41976 33.6053 -5.04823 -55.8891 44.4299 33.7356 40.6571 -8.64512 TIMING: 39891500 CPU: 11680, 0.00975604/step Wall: 11680, 0.00975604/step, 27.3941 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39891500 1863.1669 10446.3444 6794.7408 82.1167 -81387.6258 586.9426 0.0000 0.0000 24564.2466 -37050.0677 312.1656 -61614.3144 -36868.1895 311.8544 60.9200 80.4115 348843.4412 -4.0992 -3.9452 PRESSURE: 39892000 -379.444 243.969 -35.4977 243.969 179.093 28.7438 -35.4977 28.7438 -347.008 GPRESSURE: 39892000 -251.646 24.248 68.8607 470.674 33.4792 -101.012 -9.04573 83.3334 -337.078 PRESSAVG: 39892000 -39.6065 26.2975 -42.2505 26.2975 -8.84993 -15.6676 -42.2505 -15.6676 -0.830454 GPRESSAVG: 39892000 -38.0792 22.8246 -42.4736 25.3453 -8.24794 -15.6576 -45.0741 -15.8055 -3.0085 TIMING: 39892000 CPU: 11684.9, 0.00978739/step Wall: 11684.9, 0.00978739/step, 27.4808 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39892000 1853.4443 10499.6628 6879.5239 82.6336 -81419.5862 470.6563 0.0000 0.0000 24191.1620 -37442.5033 307.4244 -61633.6654 -37279.9482 309.9850 -182.4531 -185.0819 350860.3138 -16.4290 -16.4452 LDB: ============= START OF LOAD BALANCING ============== 11688.1 LDB: ============== END OF LOAD BALANCING =============== 11688.1 LDB: =============== DONE WITH MIGRATION ================ 11688.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11688.5 LDB: Largest compute 2465 load 0.043317 is 13.1% of average load 0.331550 LDB: Average compute 0.012509 is 3.8% of average load 0.331550 LDB: TIME 11688.5 LOAD: AVG 0.33155 MAX 0.355185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11688.5 LOAD: AVG 0.33155 MAX 0.355185 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11688.5 LOAD: AVG 0.33155 MAX 0.350886 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11688.5 LDB: =============== DONE WITH MIGRATION ================ 11688.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39892500 124.092 -29.4139 61.5596 -29.4139 -21.6378 -13.4556 61.5596 -13.4556 -19.1033 GPRESSURE: 39892500 256.399 -114.185 72.7246 0.719616 -135.056 62.8699 78.2372 -54.3761 -15.179 PRESSAVG: 39892500 7.88386 -1.74027 -21.8441 -1.74027 -52.932 16.2368 -21.8441 16.2368 29.6742 GPRESSAVG: 39892500 8.15747 -0.484905 -23.5018 0.409041 -53.4655 15.3216 -19.1896 15.1881 29.2135 TIMING: 39892500 CPU: 11689.8, 0.00973349/step Wall: 11689.8, 0.00973349/step, 27.3281 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39892500 1912.5563 10456.1367 6801.6230 92.5692 -81638.7206 784.6891 0.0000 0.0000 24268.6290 -37322.5172 308.4089 -61591.1462 -37149.8945 308.5721 27.7835 35.3881 349446.3325 -5.1246 -5.3649 PRESSURE: 39893000 6.75089 -57.3823 -36.1478 -57.3823 301.04 -137.603 -36.1478 -137.603 -128.422 GPRESSURE: 39893000 111.47 -163.571 -116.11 -189.845 291.916 -184.596 -33.659 -346.875 -135.4 PRESSAVG: 39893000 19.2214 8.63937 40.2563 8.63937 -18.883 -18.4005 40.2563 -18.4005 28.559 GPRESSAVG: 39893000 19.5742 7.45211 38.2655 7.79962 -19.7756 -18.9362 38.9925 -17.5158 28.2737 TIMING: 39893000 CPU: 11694.7, 0.00978716/step Wall: 11694.7, 0.00978716/step, 27.4775 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39893000 1947.5058 10389.7469 6939.5477 91.0642 -81328.1549 589.6910 0.0000 0.0000 24377.6724 -36992.9268 309.7946 -61370.5992 -36805.4832 310.4763 59.7895 89.3287 350193.1985 9.6324 9.3574 PRESSURE: 39893500 -313.878 28.3318 -404.821 28.3318 390.263 127.933 -404.821 127.933 238.556 GPRESSURE: 39893500 -270.978 79.8432 -434.085 -44.1278 310.564 32.6542 -312.357 49.2532 274.989 PRESSAVG: 39893500 72.8542 20.4732 21.2737 20.4732 -45.6542 -32.7194 21.2737 -32.7194 8.52445 GPRESSAVG: 39893500 70.7306 22.9305 21.6546 19.1262 -44.8834 -32.2728 20.1272 -33.8275 7.96996 TIMING: 39893500 CPU: 11699.5, 0.00969064/step Wall: 11699.5, 0.00969064/step, 27.2051 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39893500 1875.3220 10457.5884 6840.5469 96.9333 -81382.9146 677.2252 0.0000 0.0000 24277.0508 -37158.2480 308.5159 -61435.2988 -36987.3158 311.2797 104.9800 104.8584 351118.4399 11.9081 11.2724 LDB: ============= START OF LOAD BALANCING ============== 11703.6 LDB: ============== END OF LOAD BALANCING =============== 11703.6 LDB: =============== DONE WITH MIGRATION ================ 11703.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11704 LDB: Largest compute 2647 load 0.046021 is 14.0% of average load 0.328791 LDB: Average compute 0.012405 is 3.8% of average load 0.328791 LDB: TIME 11704 LOAD: AVG 0.328791 MAX 0.352236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11704 LOAD: AVG 0.328791 MAX 0.352236 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11704 LOAD: AVG 0.328791 MAX 0.348246 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11704 LDB: =============== DONE WITH MIGRATION ================ 11704 Info: useSync: 1 useProxySync: 0 PRESSURE: 39894000 75.5602 -298.774 -97.5244 -298.774 384.776 80.4548 -97.5244 80.4548 380.893 GPRESSURE: 39894000 34.4559 -235.596 -114.497 -357.447 343.113 52.7526 -141.009 24.2618 521.855 PRESSAVG: 39894000 -20.9893 29.7304 -1.21978 29.7304 -29.2858 12.6602 -1.21978 12.6602 -11.4704 GPRESSAVG: 39894000 -19.4351 30.0489 0.322569 29.2235 -29.1714 13.5228 -1.16108 11.6584 -11.7285 TIMING: 39894000 CPU: 11704.4, 0.00971841/step Wall: 11704.4, 0.00971841/step, 27.2817 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39894000 1952.1381 10452.9377 6812.6835 87.2082 -81663.0988 796.0257 0.0000 0.0000 24477.2258 -37084.8799 311.0598 -61562.1057 -36907.3909 309.9998 280.4099 299.8077 351306.2711 -20.5818 -20.1117 PRESSURE: 39894500 120.039 127.337 173.61 127.337 187.564 -194.608 173.61 -194.608 -87.6843 GPRESSURE: 39894500 256.328 163.998 124.305 -47.6506 36.8087 -112.978 -25.9355 -136.123 -25.575 PRESSAVG: 39894500 38.8547 44.643 -25.9728 44.643 -70.9267 -30.9612 -25.9728 -30.9612 -7.86391 GPRESSAVG: 39894500 37.9324 44.5625 -22.4135 47.34 -69.737 -31.4433 -26.5209 -31.0308 -7.26246 TIMING: 39894500 CPU: 11709.2, 0.0097504/step Wall: 11709.2, 0.0097504/step, 27.3702 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39894500 1944.5437 10392.0984 6807.0843 95.6896 -81416.7076 593.4445 0.0000 0.0000 24137.8578 -37445.9893 306.7470 -61583.8471 -37273.4269 309.0196 73.3063 89.1872 350792.2862 -13.3120 -13.0224 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 247.097 26.0512 151.129 26.0512 -571.288 -195.645 151.129 -195.645 170.088 GPRESSURE: 39895000 252.999 -24.8517 91.7702 -64.7919 -506.979 93.9944 52.8713 -13.0648 199.286 PRESSAVG: 39895000 51.5695 -22.2767 -44.689 -22.2767 -104.684 -13.5295 -44.689 -13.5295 -18.6592 GPRESSAVG: 39895000 51.6252 -23.137 -45.7633 -21.5315 -103.142 -12.6079 -44.3262 -14.3696 -18.9922 TIMING: 39895000 CPU: 11714.1, 0.00968915/step Wall: 11714.1, 0.00968915/step, 27.1969 hours remaining, 3878.511719 MB of memory 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 1923.9953 10466.5135 6873.3696 105.2334 -81565.6862 806.7771 0.0000 0.0000 24267.8972 -37121.9002 308.3996 -61389.7973 -36949.3313 309.9292 -51.3676 -18.2315 349520.3043 -23.9246 -23.5029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39895000 LDB: ============= START OF LOAD BALANCING ============== 11719.2 LDB: ============== END OF LOAD BALANCING =============== 11719.2 LDB: =============== DONE WITH MIGRATION ================ 11719.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11719.6 LDB: Largest compute 2465 load 0.043438 is 13.2% of average load 0.329653 LDB: Average compute 0.012457 is 3.8% of average load 0.329653 LDB: TIME 11719.6 LOAD: AVG 0.329653 MAX 0.356889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11719.6 LOAD: AVG 0.329653 MAX 0.356889 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11719.6 LOAD: AVG 0.329653 MAX 0.348387 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11719.6 LDB: =============== DONE WITH MIGRATION ================ 11719.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39895500 -373.126 -168.229 110.496 -168.229 -83.3211 -140.535 110.496 -140.535 -852.495 GPRESSURE: 39895500 -378.567 -188.218 103.888 -191.048 -119.059 -150.074 152.122 -39.2666 -695.804 PRESSAVG: 39895500 76.265 -40.5622 -9.21862 -40.5622 -62.608 6.60879 -9.21862 6.60879 15.598 GPRESSAVG: 39895500 75.2157 -40.7376 -9.91517 -40.8398 -65.439 4.90278 -9.76677 5.70293 17.3498 TIMING: 39895500 CPU: 11719, 0.00974839/step Wall: 11719, 0.00974839/step, 27.3618 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39895500 1966.2804 10385.0731 6849.4209 79.7041 -81546.6698 690.6832 0.0000 0.0000 24324.3594 -37251.1488 309.1171 -61575.5081 -37080.0139 309.9824 -436.3137 -397.8101 350022.4459 9.7517 9.0422 PRESSURE: 39896000 -176.542 84.3338 -415.619 84.3338 -170.732 -139.255 -415.619 -139.255 319.021 GPRESSURE: 39896000 -37.6248 141.675 -366.8 67.5478 -248.589 -141.622 -318.156 -185.906 339.433 PRESSAVG: 39896000 26.4016 -1.79024 -20.017 -1.79024 -44.1163 -54.2374 -20.017 -54.2374 -16.3687 GPRESSAVG: 39896000 27.6773 0.696502 -20.6875 -2.04092 -44.3343 -54.4233 -18.3852 -50.2407 -14.735 TIMING: 39896000 CPU: 11723.8, 0.0097541/step Wall: 11723.8, 0.0097541/step, 27.3765 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39896000 1951.6295 10491.7798 6873.7649 94.5105 -81245.7660 485.2648 0.0000 0.0000 24442.5197 -36906.2967 310.6187 -61348.8164 -36731.5701 310.0365 -9.4180 17.7394 351477.4015 -11.3611 -10.4640 PRESSURE: 39896500 178.643 -221.367 -408.74 -221.367 23.6255 -61.7897 -408.74 -61.7897 -771.685 GPRESSURE: 39896500 97.0585 -416.923 -251.279 -250.597 117.846 72.3805 -414.928 200.046 -752.38 PRESSAVG: 39896500 8.18636 -73.5937 -0.785936 -73.5937 -64.993 22.8175 -0.785936 22.8175 -0.508116 GPRESSAVG: 39896500 8.69818 -72.0341 0.52816 -73.6764 -62.5171 23.6546 -2.69698 23.6436 -1.79403 TIMING: 39896500 CPU: 11728.7, 0.00973667/step Wall: 11728.7, 0.00973667/step, 27.3262 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39896500 1880.2724 10521.1562 6862.1352 86.2417 -81212.2456 578.4718 0.0000 0.0000 24438.3203 -36845.6480 310.5654 -61283.9683 -36665.2790 311.9790 -189.8055 -179.1585 351773.4854 -19.1049 -18.5377 LDB: ============= START OF LOAD BALANCING ============== 11734.8 LDB: ============== END OF LOAD BALANCING =============== 11734.8 LDB: =============== DONE WITH MIGRATION ================ 11734.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11735.2 LDB: Largest compute 2648 load 0.042327 is 12.7% of average load 0.333106 LDB: Average compute 0.012490 is 3.7% of average load 0.333106 LDB: TIME 11735.2 LOAD: AVG 0.333106 MAX 0.360443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11735.2 LOAD: AVG 0.333106 MAX 0.360443 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11735.2 LOAD: AVG 0.333106 MAX 0.352868 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11735.2 LDB: =============== DONE WITH MIGRATION ================ 11735.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39897000 -214.212 -164.601 59.7102 -164.601 166.187 -158.152 59.7102 -158.152 280.873 GPRESSURE: 39897000 -141.231 -83.1483 44.1229 -160.651 60.4701 -253.08 177.052 -12.6946 338.731 PRESSAVG: 39897000 10.6429 7.06523 53.7247 7.06523 43.0294 -8.99675 53.7247 -8.99675 4.95992 GPRESSAVG: 39897000 10.5119 8.07706 52.6264 6.57504 41.8416 -9.13016 54.088 -8.98095 5.9927 TIMING: 39897000 CPU: 11733.6, 0.00977828/step Wall: 11733.6, 0.00977828/step, 27.4417 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39897000 1933.9075 10561.1561 6861.5342 81.2435 -81348.8107 443.9850 0.0000 0.0000 24467.3843 -36999.6002 310.9347 -61466.9845 -36819.1270 311.3360 77.6160 85.9900 350397.9303 19.5441 19.4487 PRESSURE: 39897500 -426.404 -42.7933 -18.3153 -42.7933 -150.973 -366.648 -18.3153 -366.648 -749.685 GPRESSURE: 39897500 -322.238 -38.0157 20.4217 -45.8293 -128.552 -206.421 -32.9854 -207.375 -760.692 PRESSAVG: 39897500 -11.8973 31.1931 11.0542 31.1931 -23.9622 32.3395 11.0542 32.3395 -11.2292 GPRESSAVG: 39897500 -12.4 30.3483 10.9063 31.2909 -24.8462 31.4603 11.0528 33.2488 -13.3618 TIMING: 39897500 CPU: 11738.5, 0.00970674/step Wall: 11738.5, 0.00970674/step, 27.2395 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39897500 1931.8282 10410.8621 6836.2152 96.2426 -81663.3034 554.1441 0.0000 0.0000 24654.5211 -37179.4900 313.3129 -61834.0111 -37006.1966 309.6982 -442.3538 -403.8278 349496.3640 -15.6962 -16.8693 PRESSURE: 39898000 279.632 -170.017 -84.5802 -170.017 -72.6839 -114.65 -84.5802 -114.65 -86.4761 GPRESSURE: 39898000 255.022 -180.792 -223.764 -22.6149 35.306 -259.687 -105.392 128.586 -60.5565 PRESSAVG: 39898000 -25.9117 61.4534 -33.3039 61.4534 -16.0244 39.0259 -33.3039 39.0259 5.47231 GPRESSAVG: 39898000 -27.8007 62.869 -35.3564 62.7207 -15.3807 38.0222 -31.6566 40.3704 4.74352 TIMING: 39898000 CPU: 11743.3, 0.00976023/step Wall: 11743.3, 0.00976023/step, 27.3883 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39898000 1897.8390 10494.6961 6820.2382 106.0688 -81680.1263 793.8984 0.0000 0.0000 24328.6502 -37238.7356 309.1717 -61567.3858 -37062.5084 309.4623 40.1572 76.5905 350537.4891 -12.1546 -12.8126 PRESSURE: 39898500 -10.553 207.984 86.4648 207.984 -458.448 140.107 86.4648 140.107 -331.619 GPRESSURE: 39898500 18.3779 303.074 181.366 97.8896 -437.39 93.9372 237.783 236.549 -327.36 PRESSAVG: 39898500 24.7317 28.569 33.1226 28.569 -31.941 9.14401 33.1226 9.14401 -6.31449 GPRESSAVG: 39898500 24.498 30.9577 34.0229 27.5466 -31.9662 8.48019 32.73 7.47572 -5.50885 TIMING: 39898500 CPU: 11748.2, 0.00979629/step Wall: 11748.2, 0.00979629/step, 27.4881 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39898500 1901.1458 10373.5834 6823.1888 87.1747 -81376.3524 557.7786 0.0000 0.0000 24429.5847 -37203.8964 310.4543 -61633.4811 -37021.3799 310.3886 -266.8734 -248.7907 351682.3285 -4.5079 -4.3257 LDB: ============= START OF LOAD BALANCING ============== 11750.4 LDB: ============== END OF LOAD BALANCING =============== 11750.4 LDB: =============== DONE WITH MIGRATION ================ 11750.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11750.8 LDB: Largest compute 2503 load 0.041694 is 12.7% of average load 0.329250 LDB: Average compute 0.012476 is 3.8% of average load 0.329250 LDB: TIME 11750.8 LOAD: AVG 0.32925 MAX 0.362173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11750.8 LOAD: AVG 0.32925 MAX 0.362173 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11750.8 LOAD: AVG 0.32925 MAX 0.348296 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11750.8 LDB: =============== DONE WITH MIGRATION ================ 11750.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39899000 -302.933 -30.0251 -382.961 -30.0251 -225.716 -211.067 -382.961 -211.067 -685.85 GPRESSURE: 39899000 -338.162 75.3308 -307.92 -98.7452 -153.865 -162.602 -404.588 -273.735 -639.322 PRESSAVG: 39899000 30.8747 -1.11161 34.4195 -1.11161 -36.7365 -34.6586 34.4195 -34.6586 1.75112 GPRESSAVG: 39899000 29.9693 -0.652152 33.0708 -1.20991 -35.0831 -33.6446 34.7074 -35.2851 3.94345 TIMING: 39899000 CPU: 11753.1, 0.00967066/step Wall: 11753.1, 0.00967066/step, 27.1343 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39899000 1945.1620 10430.7991 6829.3686 103.8195 -81625.7318 646.4827 0.0000 0.0000 24331.5227 -37338.5773 309.2082 -61670.1000 -37162.4711 309.0396 -404.8331 -377.1166 350298.3126 -1.3702 -0.3901 PRESSURE: 39899500 119.559 199.168 205.109 199.168 608.66 27.2941 205.109 27.2941 407.446 GPRESSURE: 39899500 118.288 89.008 207.626 322.774 609.718 44.3692 368.21 96.0421 458.724 PRESSAVG: 39899500 -76.3309 38.0641 -3.40445 38.0641 87.76 2.06708 -3.40445 2.06708 -1.14828 GPRESSAVG: 39899500 -75.7679 35.229 -2.58816 37.555 87.8617 -0.397254 -5.42049 3.40381 -0.509007 TIMING: 39899500 CPU: 11757.9, 0.00972217/step Wall: 11757.9, 0.00972217/step, 27.2774 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39899500 1932.9324 10265.4381 6838.6208 89.1790 -81549.7336 748.8592 0.0000 0.0000 24385.7873 -37288.9169 309.8978 -61674.7041 -37120.0600 309.1769 378.5547 395.5765 348865.4362 3.4270 3.8616 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 -549.266 3.89674 -636.318 3.89674 -341.461 -215.958 -636.318 -215.958 -60.2789 GPRESSURE: 39900000 -439.267 -36.4819 -631.171 86.0969 -211.623 -162.52 -614.391 -211.419 -186.356 PRESSAVG: 39900000 -0.24175 16.7641 13.81 16.7641 2.28948 5.26651 13.81 5.26651 6.51764 GPRESSAVG: 39900000 -0.333096 18.5419 13.8718 17.7496 2.61298 4.92401 12.415 6.82087 4.50231 TIMING: 39900000 CPU: 11762.8, 0.00968826/step Wall: 11762.8, 0.00968826/step, 27.181 hours remaining, 3878.511719 MB of memory 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 1890.4269 10454.2650 6810.7374 93.7976 -81214.2363 513.3859 0.0000 0.0000 24120.1484 -37331.4751 306.5220 -61451.6235 -37160.5410 309.1558 -317.0022 -279.0821 350121.8686 2.8551 2.2607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39900000 LDB: ============= START OF LOAD BALANCING ============== 11765.9 LDB: ============== END OF LOAD BALANCING =============== 11765.9 LDB: =============== DONE WITH MIGRATION ================ 11765.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11766.3 LDB: Largest compute 2465 load 0.044164 is 13.4% of average load 0.330605 LDB: Average compute 0.012465 is 3.8% of average load 0.330605 LDB: TIME 11766.3 LOAD: AVG 0.330605 MAX 0.357168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11766.3 LOAD: AVG 0.330605 MAX 0.357168 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11766.3 LOAD: AVG 0.330605 MAX 0.349821 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11766.3 LDB: =============== DONE WITH MIGRATION ================ 11766.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39900500 -96.8248 -7.55675 -177.515 -7.55675 205.57 482.337 -177.515 482.337 66.4317 GPRESSURE: 39900500 -4.56084 80.6605 -277.202 -84.4954 145.545 357.169 83.7141 562.689 74.807 PRESSAVG: 39900500 39.2029 54.735 -20.7566 54.735 -44.7862 27.8844 -20.7566 27.8844 -10.8198 GPRESSAVG: 39900500 38.8491 57.2143 -20.8431 54.7043 -44.0931 27.8167 -20.5742 27.9874 -11.1653 TIMING: 39900500 CPU: 11767.6, 0.009734/step Wall: 11767.6, 0.009734/step, 27.3079 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39900500 1936.7716 10430.4086 6819.7709 102.6105 -81620.7703 799.2548 0.0000 0.0000 24168.0602 -37363.8938 307.1309 -61531.9539 -37195.6290 308.9999 58.3923 71.9305 349959.8238 -5.4677 -5.4698 PRESSURE: 39901000 327.889 -127.122 193.788 -127.122 212.778 -28.0763 193.788 -28.0763 613.241 GPRESSURE: 39901000 432.878 148.812 102.871 -194.118 329.048 -46.1275 121.048 -261.474 434.626 PRESSAVG: 39901000 115.95 7.58082 -28.7633 7.58082 -81.2648 -15.0885 -28.7633 -15.0885 -4.14886 GPRESSAVG: 39901000 116.119 7.82879 -28.3279 7.17309 -80.3703 -13.6816 -29.0863 -18.0754 -5.46695 TIMING: 39901000 CPU: 11772.5, 0.00970361/step Wall: 11772.5, 0.00970361/step, 27.2213 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39901000 1829.9006 10409.7322 6841.5681 95.9384 -81669.9651 675.8867 0.0000 0.0000 24356.5439 -37460.3952 309.5261 -61816.9391 -37292.4740 309.2818 384.6360 398.8508 348460.0253 10.1786 10.0939 PRESSURE: 39901500 254.122 -98.2735 -102.889 -98.2735 173.132 35.1915 -102.889 35.1915 28.9927 GPRESSURE: 39901500 225.832 16.8402 -151.986 -155.565 257.093 85.8041 -256.037 135.178 33.5594 PRESSAVG: 39901500 11.9842 6.12409 -3.27158 6.12409 -26.821 -32.6421 -3.27158 -32.6421 4.3197 GPRESSAVG: 39901500 11.0469 5.82014 -1.08853 5.1535 -25.7412 -33.674 -2.59571 -30.9373 3.94885 TIMING: 39901500 CPU: 11777.3, 0.00969054/step Wall: 11777.3, 0.00969054/step, 27.1833 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39901500 1906.2566 10336.3303 6871.1523 77.0930 -81815.1297 880.4537 0.0000 0.0000 24444.4291 -37299.4148 310.6430 -61743.8439 -37128.5252 308.7532 152.0823 172.1615 350447.2108 -3.5057 -3.5818 LDB: ============= START OF LOAD BALANCING ============== 11781.5 LDB: ============== END OF LOAD BALANCING =============== 11781.5 LDB: =============== DONE WITH MIGRATION ================ 11781.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11781.8 LDB: Largest compute 2514 load 0.040401 is 12.2% of average load 0.330219 LDB: Average compute 0.012470 is 3.8% of average load 0.330219 LDB: TIME 11781.9 LOAD: AVG 0.330219 MAX 0.355364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11781.9 LOAD: AVG 0.330219 MAX 0.355364 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11781.9 LOAD: AVG 0.330219 MAX 0.349744 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11781.9 LDB: =============== DONE WITH MIGRATION ================ 11781.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39902000 -548.628 -56.0531 68.0861 -56.0531 -208.062 195.647 68.0861 195.647 -278.308 GPRESSURE: 39902000 -438.646 45.1189 74.3224 -184.674 -330.461 121.257 168.744 -14.6528 -215.499 PRESSAVG: 39902000 28.5759 -30.7272 -4.28865 -30.7272 -9.45623 15.8547 -4.28865 15.8547 -5.69729 GPRESSAVG: 39902000 29.1597 -30.8151 -3.20929 -29.6225 -12.8161 16.1172 -5.68243 16.7566 -5.07782 TIMING: 39902000 CPU: 11782.2, 0.0097229/step Wall: 11782.2, 0.00972291/step, 27.2728 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39902000 1927.2946 10361.9419 6892.7542 88.7814 -81574.4642 714.3620 0.0000 0.0000 24277.5186 -37311.8114 308.5219 -61589.3300 -37122.7651 309.2489 -344.9994 -328.2019 351120.9607 4.4741 3.7552 PRESSURE: 39902500 562.547 125.837 53.5714 125.837 183.966 -394.016 53.5714 -394.016 325.968 GPRESSURE: 39902500 711.952 107.158 -38.9344 26.4089 43.6138 -516.55 216.22 -154.692 411.743 PRESSAVG: 39902500 40.9519 25.7644 -16.0858 25.7644 -28.3473 -59.0015 -16.0858 -59.0015 22.114 GPRESSAVG: 39902500 40.3967 25.4907 -17.7213 27.3247 -27.5648 -57.8652 -13.857 -59.9027 21.831 TIMING: 39902500 CPU: 11787, 0.0096662/step Wall: 11787, 0.0096662/step, 27.1123 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39902500 1846.3351 10333.6029 6812.1166 87.2029 -81395.7697 598.7950 0.0000 0.0000 24362.8454 -37354.8720 309.6062 -61717.7174 -37175.6241 309.2332 357.4937 389.1031 349206.7999 11.5728 11.5543 PRESSURE: 39903000 -412.341 -155.358 -247.236 -155.358 -109.61 50.7859 -247.236 50.7859 -202.232 GPRESSURE: 39903000 -319.339 3.24874 -327.1 -37.9881 -31.4555 45.4215 -454.767 -45.6313 -247.49 PRESSAVG: 39903000 16.888 94.377 -17.0612 94.377 1.24748 20.1166 -17.0612 20.1166 1.01553 GPRESSAVG: 39903000 16.2132 95.0862 -14.5023 94.8876 3.82061 19.8688 -17.2516 19.6145 -1.97055 TIMING: 39903000 CPU: 11791.9, 0.0097569/step Wall: 11791.9, 0.0097569/step, 27.3654 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39903000 1923.0988 10435.4883 6799.0879 82.1916 -81469.0014 636.2724 0.0000 0.0000 24575.1867 -37017.6757 312.3047 -61592.8624 -36842.6841 310.0927 -241.3941 -199.4282 351172.0558 6.3837 6.0211 LDB: ============= START OF LOAD BALANCING ============== 11797 LDB: ============== END OF LOAD BALANCING =============== 11797 LDB: =============== DONE WITH MIGRATION ================ 11797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11797.4 LDB: Largest compute 2648 load 0.041536 is 12.6% of average load 0.329747 LDB: Average compute 0.012438 is 3.8% of average load 0.329747 LDB: TIME 11797.4 LOAD: AVG 0.329747 MAX 0.356218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11797.4 LOAD: AVG 0.329747 MAX 0.356218 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11797.4 LOAD: AVG 0.329747 MAX 0.348198 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11797.4 LDB: =============== DONE WITH MIGRATION ================ 11797.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39903500 -222.002 -9.75701 214.666 -9.75701 -394.415 392.394 214.666 392.394 -72.2065 GPRESSURE: 39903500 -134.602 -79.0855 303.692 22.4617 -324.764 485.093 235.028 358.201 -153.898 PRESSAVG: 39903500 22.149 11.327 -11.3107 11.327 4.90094 61.9946 -11.3107 61.9946 9.51952 GPRESSAVG: 39903500 22.192 12.9453 -12.5435 10.546 4.09506 61.947 -10.3654 62.8526 9.05386 TIMING: 39903500 CPU: 11796.8, 0.0097509/step Wall: 11796.8, 0.0097509/step, 27.3472 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39903500 1886.6927 10414.2158 6861.2116 103.8635 -81615.9059 619.5891 0.0000 0.0000 24337.3254 -37393.0077 309.2819 -61730.3331 -37213.4714 309.9529 -229.5413 -204.4214 350799.8506 12.1898 11.7803 PRESSURE: 39904000 -561.451 375.985 -6.56147 375.985 -242.88 -55.5839 -6.56147 -55.5839 -183.768 GPRESSURE: 39904000 -452.669 141.46 -13.865 387.514 -218.216 -94.6645 170.205 -64.5901 -215.072 PRESSAVG: 39904000 40.9524 62.019 -40.6239 62.019 -31.8056 -29.0749 -40.6239 -29.0749 16.3679 GPRESSAVG: 39904000 40.0634 61.3096 -39.0262 62.2356 -31.3132 -29.1787 -41.8821 -28.6538 16.3406 TIMING: 39904000 CPU: 11801.7, 0.00973763/step Wall: 11801.7, 0.00973763/step, 27.3086 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39904000 1895.6789 10430.8400 6793.3281 88.6092 -81562.8327 571.7029 0.0000 0.0000 24371.7309 -37410.9427 309.7191 -61782.6736 -37238.0695 309.4290 -329.3661 -295.3189 350216.5147 8.5049 8.3636 PRESSURE: 39904500 275.989 -73.418 -315.861 -73.418 738.932 703.49 -315.861 703.49 300.503 GPRESSURE: 39904500 289.653 -77.9193 -259.223 -14.9883 741.449 643.702 -390.4 437.73 350.281 PRESSAVG: 39904500 -1.16407 59.1151 -64.082 59.1151 23.3919 8.00095 -64.082 8.00095 0.54422 GPRESSAVG: 39904500 -2.16674 58.6229 -64.2952 57.2651 22.3528 7.63412 -62.7143 7.68685 -0.657756 TIMING: 39904500 CPU: 11806.5, 0.00977478/step Wall: 11806.5, 0.00977478/step, 27.4115 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39904500 1942.5618 10446.9932 6790.5899 101.3767 -81705.7080 794.9595 0.0000 0.0000 24390.6852 -37238.5416 309.9600 -61629.2268 -37057.1880 310.2577 438.4750 460.4611 349337.1575 7.5907 6.5094 LDB: ============= START OF LOAD BALANCING ============== 11812.6 LDB: ============== END OF LOAD BALANCING =============== 11812.6 LDB: =============== DONE WITH MIGRATION ================ 11812.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11813 LDB: Largest compute 2514 load 0.043598 is 13.2% of average load 0.331063 LDB: Average compute 0.012510 is 3.8% of average load 0.331063 LDB: TIME 11813 LOAD: AVG 0.331063 MAX 0.356295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11813 LOAD: AVG 0.331063 MAX 0.356295 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11813 LOAD: AVG 0.331063 MAX 0.350489 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11813 LDB: =============== DONE WITH MIGRATION ================ 11813 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 435.686 259.229 9.85957 259.229 138.299 98.0055 9.85957 98.0055 359.349 GPRESSURE: 39905000 533.113 139.389 -160.541 254.892 58.977 145.476 237.31 79.4195 506.508 PRESSAVG: 39905000 22.691 27.6511 11.5271 27.6511 -41.4623 40.2587 11.5271 40.2587 -24.3934 GPRESSAVG: 39905000 23.9291 27.2687 10.1555 26.6932 -41.5823 41.1731 11.1495 41.7718 -24.8161 TIMING: 39905000 CPU: 11811.5, 0.00988675/step Wall: 11811.5, 0.00988675/step, 27.7241 hours remaining, 3878.511719 MB of memory 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 1902.4044 10298.1944 6860.3767 86.9867 -81811.5695 773.2781 0.0000 0.0000 24523.4703 -37366.8588 311.6475 -61890.3291 -37177.4877 309.5573 311.1113 366.1996 348872.6965 -14.3882 -14.1564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39905000 PRESSURE: 39905500 -700.122 -40.1331 -58.1566 -40.1331 -464.436 -174.656 -58.1566 -174.656 -148.007 GPRESSURE: 39905500 -544.876 81.424 -255.962 -74.7029 -495.731 -248.518 -273.891 -119.297 -255.962 PRESSAVG: 39905500 -22.0617 47.4696 -4.43211 47.4696 -27.4845 -25.7377 -4.43211 -25.7377 -3.62628 GPRESSAVG: 39905500 -20.4122 48.657 -3.16495 48.7887 -26.5994 -25.9055 -5.78007 -24.2557 -4.82726 TIMING: 39905500 CPU: 11816.3, 0.0096305/step Wall: 11816.3, 0.0096305/step, 27.0042 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39905500 1893.3536 10461.2380 6886.3307 90.0591 -81240.2775 451.0700 0.0000 0.0000 24333.9710 -37124.2550 309.2393 -61458.2260 -36950.4582 310.3544 -437.5218 -432.1899 350883.3404 -17.7241 -17.2796 PRESSURE: 39906000 -16.6902 381.739 99.0308 381.739 -63.9768 444.781 99.0308 444.781 257.368 GPRESSURE: 39906000 21.2143 361.337 -10.6875 310.796 -34.9701 342.62 72.6718 328.028 309.793 PRESSAVG: 39906000 22.7169 -27.9016 -37.1763 -27.9016 -1.31729 31.6063 -37.1763 31.6063 2.684 GPRESSAVG: 39906000 22.553 -28.8126 -35.4333 -27.2404 0.366016 27.7878 -36.6252 33.7289 2.55337 TIMING: 39906000 CPU: 11821.1, 0.00957716/step Wall: 11821.1, 0.00957716/step, 26.8533 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39906000 1915.9468 10315.6155 6852.2007 79.6473 -81442.7131 650.3722 0.0000 0.0000 24218.4455 -37410.4853 307.7712 -61628.9308 -37240.9183 309.0738 58.9004 98.6791 349447.6950 8.0279 8.4908 PRESSURE: 39906500 3.36496 -131.615 -276.453 -131.615 -130.005 -126.204 -276.453 -126.204 395.02 GPRESSURE: 39906500 26.0364 -88.2411 -372.226 3.64281 -171.939 -173.357 -283.291 -54.1036 466.068 PRESSAVG: 39906500 3.66987 7.03915 22.9922 7.03915 -13.6896 43.7649 22.9922 43.7649 -33.2372 GPRESSAVG: 39906500 4.04882 7.03068 21.623 9.43869 -16.0173 44.576 21.9338 44.1648 -33.7052 TIMING: 39906500 CPU: 11825.9, 0.00963546/step Wall: 11825.9, 0.00963546/step, 27.0154 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39906500 1928.7740 10250.9367 6902.5921 89.4164 -81260.5275 523.7041 0.0000 0.0000 24129.8516 -37435.2526 306.6453 -61565.1041 -37261.9090 309.3757 89.4602 106.7218 349846.8013 -14.4190 -15.2246 LDB: ============= START OF LOAD BALANCING ============== 11828.1 LDB: ============== END OF LOAD BALANCING =============== 11828.1 LDB: =============== DONE WITH MIGRATION ================ 11828.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11828.5 LDB: Largest compute 95 load 0.042284 is 12.8% of average load 0.330515 LDB: Average compute 0.012474 is 3.8% of average load 0.330515 LDB: TIME 11828.5 LOAD: AVG 0.330515 MAX 0.35386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11828.5 LOAD: AVG 0.330515 MAX 0.35386 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11828.5 LOAD: AVG 0.330515 MAX 0.348583 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11828.5 LDB: =============== DONE WITH MIGRATION ================ 11828.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39907000 -179.447 -319.229 110.172 -319.229 -19.1595 -78.0086 110.172 -78.0086 11.1981 GPRESSURE: 39907000 -91.0383 -318.378 26.3362 -331.976 -99.3442 -67.6307 135.105 -137.378 85.1515 PRESSAVG: 39907000 -12.1941 22.2134 8.77145 22.2134 38.7179 -14.6531 8.77145 -14.6531 -0.190845 GPRESSAVG: 39907000 -11.3137 22.9692 10.2147 20.5675 42.1055 -14.8915 10.1122 -16.26 -0.457101 TIMING: 39907000 CPU: 11830.8, 0.00971495/step Wall: 11830.8, 0.00971495/step, 27.2369 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39907000 1880.4115 10440.7454 6897.1118 86.3683 -81574.6346 568.0594 0.0000 0.0000 24306.3139 -37395.6245 308.8878 -61701.9383 -37209.2015 308.7433 -62.4694 -35.0770 350424.0707 8.7776 10.1116 PRESSURE: 39907500 411.187 333.779 110.507 333.779 269.396 -54.4158 110.507 -54.4158 146.008 GPRESSURE: 39907500 334.156 350.168 43.9678 300.034 272.522 35.2414 192.685 72.8178 292.827 PRESSAVG: 39907500 -32.8823 -30.565 40.0821 -30.565 17.9643 -0.744058 40.0821 -0.744058 13.2833 GPRESSAVG: 39907500 -32.0413 -31.1216 40.4834 -31.2694 18.6494 0.537803 40.0155 0.302685 13.3751 TIMING: 39907500 CPU: 11835.6, 0.00968664/step Wall: 11835.6, 0.00968664/step, 27.1562 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39907500 1902.5203 10468.7300 6869.9260 100.3111 -81418.3877 521.6388 0.0000 0.0000 24392.8437 -37162.4178 309.9874 -61555.2615 -36983.6901 310.2718 275.5304 299.8352 350396.9269 -0.5449 -0.0056 PRESSURE: 39908000 -31.5565 128.356 -379.459 128.356 -519.342 107.519 -379.459 107.519 -111.352 GPRESSURE: 39908000 -37.735 -49.7302 -333.174 44.2648 -386.592 157.878 -328.759 75.2405 -185.481 PRESSAVG: 39908000 49.1553 -32.7656 -38.7162 -32.7656 -69.8647 25.8486 -38.7162 25.8486 -8.61404 GPRESSAVG: 39908000 46.5802 -32.5034 -40.8182 -35.5824 -67.3095 26.9761 -39.2476 26.0783 -7.00256 TIMING: 39908000 CPU: 11840.4, 0.00964058/step Wall: 11840.4, 0.00964059/step, 27.0258 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39908000 1947.6756 10527.5463 6903.3654 83.5597 -81525.0165 600.3888 0.0000 0.0000 24478.7756 -36983.7049 311.0795 -61462.4805 -36805.3148 310.6049 -220.7500 -203.2692 350012.4192 -9.7745 -9.2439 LDB: ============= START OF LOAD BALANCING ============== 11843.6 LDB: ============== END OF LOAD BALANCING =============== 11843.6 LDB: =============== DONE WITH MIGRATION ================ 11843.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11844 LDB: Largest compute 2465 load 0.040252 is 12.1% of average load 0.331937 LDB: Average compute 0.012468 is 3.8% of average load 0.331937 LDB: TIME 11844 LOAD: AVG 0.331937 MAX 0.361089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11844 LOAD: AVG 0.331937 MAX 0.361089 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11844 LOAD: AVG 0.331937 MAX 0.351275 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11844 LDB: =============== DONE WITH MIGRATION ================ 11844 Info: useSync: 1 useProxySync: 0 PRESSURE: 39908500 -427.593 -259.103 380.576 -259.103 -510.712 71.0734 380.576 71.0734 -673.568 GPRESSURE: 39908500 -489.512 -14.2163 197.445 -271.253 -498.148 31.1286 461.596 -96.6695 -532.976 PRESSAVG: 39908500 -2.4291 -13.4872 -12.4833 -13.4872 -15.6116 1.63833 -12.4833 1.63833 19.7063 GPRESSAVG: 39908500 -1.33033 -12.86 -10.7989 -15.5078 -16.7373 1.71429 -11.5616 0.985921 20.1294 TIMING: 39908500 CPU: 11845.3, 0.00967531/step Wall: 11845.3, 0.00967531/step, 27.1218 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39908500 1980.7911 10406.3450 6966.0796 96.9609 -81199.2758 436.2068 0.0000 0.0000 24634.2923 -36678.6001 313.0558 -61312.8923 -36498.6112 312.2677 -537.2910 -506.8787 350212.6858 0.5552 0.6873 PRESSURE: 39909000 346.322 -19.0558 -213.035 -19.0558 323.655 -151.277 -213.035 -151.277 -293.426 GPRESSURE: 39909000 340.508 -155.125 -218.617 -131.778 326.922 -189.81 -232.067 -128.77 -251.864 PRESSAVG: 39909000 0.755648 -36.5409 17.4454 -36.5409 -28.4562 2.84147 17.4454 2.84147 44.3611 GPRESSAVG: 39909000 -0.192186 -36.1897 15.5792 -33.8869 -27.3675 5.6166 19.2981 2.86756 45.0005 TIMING: 39909000 CPU: 11850.1, 0.00961685/step Wall: 11850.1, 0.00961685/step, 26.9566 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39909000 1873.3676 10477.5386 6877.3022 95.5263 -81414.9813 614.7614 0.0000 0.0000 24363.8787 -37112.6065 309.6193 -61476.4853 -36935.2914 311.9866 125.5172 138.5222 348872.1066 5.5535 5.8136 PRESSURE: 39909500 0.837737 113.562 -186.361 113.562 105.84 -63.2431 -186.361 -63.2431 639.38 GPRESSURE: 39909500 -42.6901 -77.0237 -178.994 171.54 155.58 -70.8111 -227.369 -22.3605 712.156 PRESSAVG: 39909500 60.0067 -39.5809 2.57209 -39.5809 -66.7639 -31.9796 2.57209 -31.9796 6.74622 GPRESSAVG: 39909500 60.1575 -38.098 3.39122 -38.8251 -68.5455 -30.8102 0.783553 -31.3422 6.68498 TIMING: 39909500 CPU: 11854.9, 0.00966466/step Wall: 11854.9, 0.00966466/step, 27.0892 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39909500 1890.7932 10362.7971 6916.9999 94.3908 -81408.4376 616.7126 0.0000 0.0000 24345.3585 -37181.3855 309.3840 -61526.7440 -37001.4759 310.1943 248.6856 275.0153 349501.3151 -0.0037 -0.5677 LDB: ============= START OF LOAD BALANCING ============== 11859 LDB: ============== END OF LOAD BALANCING =============== 11859 LDB: =============== DONE WITH MIGRATION ================ 11859 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11859.4 LDB: Largest compute 95 load 0.043357 is 13.1% of average load 0.330290 LDB: Average compute 0.012490 is 3.8% of average load 0.330290 LDB: TIME 11859.4 LOAD: AVG 0.33029 MAX 0.356067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11859.4 LOAD: AVG 0.33029 MAX 0.356067 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11859.4 LOAD: AVG 0.33029 MAX 0.349744 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11859.4 LDB: =============== DONE WITH MIGRATION ================ 11859.4 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 -656.46 3.72472 275.95 3.72472 -149.488 -160.292 275.95 -160.292 -212.109 GPRESSURE: 39910000 -673.293 -117.633 75.7138 28.5266 -57.0604 -198.734 222.07 -146.714 -174.336 PRESSAVG: 39910000 -22.5402 -12.0905 12.679 -12.0905 13.8136 -35.1476 12.679 -35.1476 4.47346 GPRESSAVG: 39910000 -22.0706 -14.9254 13.6003 -10.6961 13.3744 -33.1305 10.9532 -35.8437 5.35397 TIMING: 39910000 CPU: 11859.8, 0.00981764/step Wall: 11859.8, 0.00981764/step, 27.5167 hours remaining, 3878.511719 MB of memory 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 1879.6418 10494.3114 6850.2139 91.4491 -81317.7989 528.2184 0.0000 0.0000 24467.9952 -37005.9690 310.9425 -61473.9642 -36829.5965 310.1400 -339.3523 -301.5631 350798.6502 -1.4177 -1.1141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39910000 PRESSURE: 39910500 -206.855 -318.59 159.943 -318.59 516.6 34.3031 159.943 34.3031 -63.2422 GPRESSURE: 39910500 22.1347 -173.929 285.266 -418.776 516.033 -61.1785 222.157 21.0614 -165.108 PRESSAVG: 39910500 -41.3177 -37.5228 -42.8641 -37.5228 62.4086 -38.763 -42.8641 -38.763 12.6743 GPRESSAVG: 39910500 -40.117 -33.188 -42.2026 -37.7134 62.1093 -39.652 -41.2212 -39.3875 11.5882 TIMING: 39910500 CPU: 11864.6, 0.00962648/step Wall: 11864.6, 0.00962647/step, 26.9795 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39910500 1938.2313 10491.9688 6860.0598 86.5049 -81592.7706 752.4793 0.0000 0.0000 24454.7772 -37008.7493 310.7745 -61463.5265 -36829.1999 311.4023 82.1674 124.3533 351543.2277 11.2551 11.1935 PRESSURE: 39911000 -324.596 -214.109 -356.83 -214.109 -595.868 97.8085 -356.83 97.8085 37.0075 GPRESSURE: 39911000 -257.544 -183.815 -268.524 -82.9915 -449.88 -104.449 -495.4 162.189 -61.5615 PRESSAVG: 39911000 18.5795 -27.9098 -50.8751 -27.9098 17.2918 1.41225 -50.8751 1.41225 6.52964 GPRESSAVG: 39911000 17.6826 -29.8415 -51.5561 -26.377 16.9872 0.39335 -51.3394 -0.261996 6.97292 TIMING: 39911000 CPU: 11869.5, 0.00967583/step Wall: 11869.5, 0.00967583/step, 27.1165 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39911000 1908.0033 10445.2189 6840.3258 82.9994 -81253.8399 514.6747 0.0000 0.0000 24563.8500 -36898.7679 312.1606 -61462.6179 -36721.9159 311.4820 -294.4854 -256.3284 350760.1853 14.1336 13.8809 LDB: ============= START OF LOAD BALANCING ============== 11874.5 LDB: ============== END OF LOAD BALANCING =============== 11874.5 LDB: =============== DONE WITH MIGRATION ================ 11874.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11874.9 LDB: Largest compute 95 load 0.041663 is 12.6% of average load 0.330340 LDB: Average compute 0.012442 is 3.8% of average load 0.330340 LDB: TIME 11874.9 LOAD: AVG 0.33034 MAX 0.355944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11874.9 LOAD: AVG 0.33034 MAX 0.355944 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11874.9 LOAD: AVG 0.33034 MAX 0.349128 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11874.9 LDB: =============== DONE WITH MIGRATION ================ 11875 Info: useSync: 1 useProxySync: 0 PRESSURE: 39911500 36.2955 51.2654 -16.0987 51.2654 -55.5316 57.6359 -16.0987 57.6359 -197.006 GPRESSURE: 39911500 134.899 -56.1492 77.3628 30.2796 -99.9343 -116.772 84.6866 32.9419 -184.73 PRESSAVG: 39911500 63.4734 28.3916 -43.2694 28.3916 -63.0717 10.2979 -43.2694 10.2979 -40.1948 GPRESSAVG: 39911500 64.202 30.4945 -43.3424 29.3662 -62.3443 7.91387 -41.8805 7.8764 -41.4027 TIMING: 39911500 CPU: 11874.3, 0.00968579/step Wall: 11874.3, 0.00968579/step, 27.1431 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39911500 1918.6498 10466.8973 6876.3861 101.8562 -81286.4250 548.2299 0.0000 0.0000 24461.8869 -36912.5189 310.8648 -61374.4057 -36740.2844 311.2186 -72.0808 -49.9220 350933.7732 -13.2644 -13.1817 PRESSURE: 39912000 650.045 199.791 66.8283 199.791 1026.62 -2.34203 66.8283 -2.34203 648.207 GPRESSURE: 39912000 640.087 201.988 111.895 293.39 1013.77 13.4458 106.1 178.983 716.473 PRESSAVG: 39912000 1.19482 28.2029 -46.9794 28.2029 -52.0377 60.1303 -46.9794 60.1303 -3.58695 GPRESSAVG: 39912000 0.636747 28.9045 -48.6768 27.4057 -52.8037 59.9435 -45.5251 61.73 -4.68431 TIMING: 39912000 CPU: 11879.1, 0.00966973/step Wall: 11879.1, 0.00966973/step, 27.0967 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39912000 1930.0888 10526.3742 6846.5845 116.4570 -81563.9550 837.0660 0.0000 0.0000 24299.3693 -37008.0152 308.7995 -61307.3845 -36840.0846 311.4402 774.9574 790.1089 350344.1727 -18.1433 -18.9504 PRESSURE: 39912500 -283.728 -72.7544 -604.971 -72.7544 -407.103 -64.6448 -604.971 -64.6448 -253.602 GPRESSURE: 39912500 -209.503 -163.483 -525.792 -233.335 -343.987 44.7387 -452.748 -42.0027 -331.912 PRESSAVG: 39912500 27.752 -6.87845 -18.7131 -6.87845 -7.7822 41.5431 -18.7131 41.5431 -4.29534 GPRESSAVG: 39912500 29.7295 -6.2785 -18.3935 -7.32528 -8.84019 40.0595 -19.4098 39.7872 -3.9859 TIMING: 39912500 CPU: 11884, 0.00971942/step Wall: 11884, 0.00971942/step, 27.2346 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39912500 1888.2787 10453.7105 6915.3800 100.5482 -81451.1629 580.3146 0.0000 0.0000 24414.0247 -37098.9062 310.2566 -61512.9310 -36927.4331 310.3245 -314.8113 -295.1341 349810.3017 5.2248 5.6345 LDB: ============= START OF LOAD BALANCING ============== 11890.1 LDB: ============== END OF LOAD BALANCING =============== 11890.1 LDB: =============== DONE WITH MIGRATION ================ 11890.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11890.5 LDB: Largest compute 2465 load 0.043506 is 13.2% of average load 0.330673 LDB: Average compute 0.012502 is 3.8% of average load 0.330673 LDB: TIME 11890.5 LOAD: AVG 0.330673 MAX 0.367016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11890.5 LOAD: AVG 0.330673 MAX 0.367016 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11890.5 LOAD: AVG 0.330673 MAX 0.349874 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11890.5 LDB: =============== DONE WITH MIGRATION ================ 11890.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39913000 298.399 -4.61813 -151.787 -4.61813 -192.497 -153.304 -151.787 -153.304 208.316 GPRESSURE: 39913000 248.399 27.709 -268.795 -53.9338 -89.1646 -322.9 16.1765 20.2844 139.633 PRESSAVG: 39913000 43.2884 42.1675 -24.0064 42.1675 -2.39014 -27.3103 -24.0064 -27.3103 7.11011 GPRESSAVG: 39913000 40.3502 41.0385 -25.1673 40.91 -1.20776 -27.5665 -24.2679 -28.1027 7.44869 TIMING: 39913000 CPU: 11888.9, 0.00971598/step Wall: 11888.9, 0.00971598/step, 27.2236 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39913000 1938.3742 10398.5153 6876.2481 104.0520 -81380.3400 667.0966 0.0000 0.0000 24381.9157 -37014.1380 309.8486 -61396.0537 -36836.0749 310.1411 104.7394 99.6225 350292.5164 16.0028 15.5304 PRESSURE: 39913500 491.763 -13.3093 285.191 -13.3093 466.815 321.917 285.191 321.917 9.26905 GPRESSURE: 39913500 511.219 129.885 370.37 -18.8837 440.303 314.023 196.861 202.259 78.5785 PRESSAVG: 39913500 16.1076 -59.3675 -9.42143 -59.3675 0.750644 2.33575 -9.42143 2.33575 -2.22458 GPRESSAVG: 39913500 16.8567 -61.0227 -8.64957 -59.5907 0.729539 3.20502 -8.56981 1.68272 -0.766003 TIMING: 39913500 CPU: 11893.7, 0.00972633/step Wall: 11893.7, 0.00972633/step, 27.2513 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39913500 1861.4050 10562.6015 6888.1845 91.2443 -81198.7510 614.3666 0.0000 0.0000 24304.6281 -36876.3210 308.8664 -61180.9491 -36695.4058 310.9176 322.6156 343.3670 350241.3353 4.8779 5.6067 PRESSURE: 39914000 248.131 194.687 34.3128 194.687 48.3942 -106.486 34.3128 -106.486 224.878 GPRESSURE: 39914000 315.162 -51.4345 141.874 58.8923 10.3807 -35.9576 53.5875 -161.581 302.222 PRESSAVG: 39914000 -19.9834 -22.9223 -10.2587 -22.9223 -17.7926 43.4398 -10.2587 43.4398 -40.3775 GPRESSAVG: 39914000 -20.1508 -23.8765 -7.7627 -23.4523 -17.8787 42.1051 -8.44869 42.0115 -39.8767 TIMING: 39914000 CPU: 11898.6, 0.00975748/step Wall: 11898.6, 0.00975748/step, 27.3372 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39914000 1909.2830 10505.8395 6877.2451 92.2963 -81623.7153 829.7592 0.0000 0.0000 24442.1836 -36967.1085 310.6144 -61409.2921 -36796.7241 310.4641 173.8009 209.2551 350318.6424 -26.0511 -25.9688 PRESSURE: 39914500 13.2223 32.0201 157.326 32.0201 -5.76305 -50.1434 157.326 -50.1434 -291.269 GPRESSURE: 39914500 54.5793 46.5239 215.513 46.3675 -37.3386 -104.467 238.633 -25.0268 -275.903 PRESSAVG: 39914500 22.157 12.4454 17.004 12.4454 -32.5913 -32.1263 17.004 -32.1263 35.0946 GPRESSAVG: 39914500 22.5014 9.91994 15.1649 12.0748 -31.686 -32.2111 15.3357 -29.8099 33.7423 TIMING: 39914500 CPU: 11903.5, 0.00971545/step Wall: 11903.5, 0.00971545/step, 27.2181 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39914500 1857.2414 10602.2480 6894.8212 91.0558 -81649.9261 769.5114 0.0000 0.0000 24391.5021 -37043.5462 309.9704 -61435.0483 -36877.6554 310.8194 -94.6033 -86.2206 351256.2237 8.2201 8.1859 LDB: ============= START OF LOAD BALANCING ============== 11905.6 LDB: ============== END OF LOAD BALANCING =============== 11905.6 LDB: =============== DONE WITH MIGRATION ================ 11905.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11906 LDB: Largest compute 2465 load 0.041395 is 12.6% of average load 0.328082 LDB: Average compute 0.012427 is 3.8% of average load 0.328082 LDB: TIME 11906 LOAD: AVG 0.328082 MAX 0.367621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11906 LOAD: AVG 0.328082 MAX 0.367621 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11906 LOAD: AVG 0.328082 MAX 0.346916 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11906 LDB: =============== DONE WITH MIGRATION ================ 11906.1 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 265.122 171.752 -76.2538 171.752 -142.718 -291.891 -76.2538 -291.891 395.19 GPRESSURE: 39915000 360.574 166.578 -37.7599 118.705 -190.716 -209.598 -136.063 -114.56 496.093 PRESSAVG: 39915000 8.98708 2.85428 -24.0034 2.85428 -42.4402 24.7382 -24.0034 24.7382 -15.9253 GPRESSAVG: 39915000 9.26053 4.62745 -25.219 2.55904 -43.1959 23.4658 -22.5775 27.4057 -14.8251 TIMING: 39915000 CPU: 11908.3, 0.00970462/step Wall: 11908.3, 0.00970462/step, 27.1864 hours remaining, 3878.511719 MB of memory 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 1896.9871 10301.9360 6803.6772 88.8317 -81372.7442 710.4186 0.0000 0.0000 24402.4705 -37168.4230 310.1098 -61570.8935 -36983.1741 310.3186 172.5312 221.9837 350362.3911 -16.4595 -16.2535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39915000 PRESSURE: 39915500 287.507 173.75 -30.0738 173.75 481.96 341.688 -30.0738 341.688 446.652 GPRESSURE: 39915500 318.573 97.9569 -108.358 196.342 552.637 200.867 9.07578 167.439 372.646 PRESSAVG: 39915500 67.366 -10.4559 32.0766 -10.4559 -2.40628 76.4678 32.0766 76.4678 -16.3749 GPRESSAVG: 39915500 67.7348 -9.43956 31.7184 -10.7545 -1.96438 77.295 31.2511 74.9163 -15.3881 TIMING: 39915500 CPU: 11913.2, 0.00968955/step Wall: 11913.2, 0.00968955/step, 27.1428 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39915500 1873.8977 10340.3604 6805.9557 97.0309 -81586.2278 780.9960 0.0000 0.0000 24492.3081 -37195.6790 311.2514 -61687.9871 -37015.0079 310.5363 405.3731 414.6187 349573.8644 16.1949 16.7941 PRESSURE: 39916000 -39.1519 -85.268 185.654 -85.268 -679.48 -38.8091 185.654 -38.8091 4.36946 GPRESSURE: 39916000 -14.9932 -64.4896 287.11 -34.6143 -548.106 -158.603 398.355 -111.363 -131.256 PRESSAVG: 39916000 -11.2725 -10.0671 33.4217 -10.0671 16.4604 -5.24049 33.4217 -5.24049 5.68355 GPRESSAVG: 39916000 -11.2958 -9.41437 32.4526 -8.45639 17.6592 -5.95656 32.5986 -3.78844 7.33129 TIMING: 39916000 CPU: 11918, 0.00975269/step Wall: 11918, 0.00975269/step, 27.3184 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39916000 1926.8505 10327.3522 6851.8298 88.4774 -81633.0432 720.7674 0.0000 0.0000 24321.6909 -37396.0751 309.0832 -61717.7660 -37213.0052 309.4186 -238.0874 -231.4519 349537.6747 3.6238 4.5649 LDB: ============= START OF LOAD BALANCING ============== 11921.2 LDB: ============== END OF LOAD BALANCING =============== 11921.2 LDB: =============== DONE WITH MIGRATION ================ 11921.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11921.6 LDB: Largest compute 2465 load 0.041988 is 12.7% of average load 0.331212 LDB: Average compute 0.012509 is 3.8% of average load 0.331212 LDB: TIME 11921.6 LOAD: AVG 0.331212 MAX 0.367598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11921.6 LOAD: AVG 0.331212 MAX 0.367598 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11921.6 LOAD: AVG 0.331212 MAX 0.350842 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11921.6 LDB: =============== DONE WITH MIGRATION ================ 11921.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39916500 506.78 170.509 260.817 170.509 -25.3563 48.0275 260.817 48.0275 -258.001 GPRESSURE: 39916500 571.664 170.474 344.905 57.3107 41.1409 -112.222 198.462 23.4006 -299.541 PRESSAVG: 39916500 49.7117 42.9306 94.3409 42.9306 -23.6881 73.3077 94.3409 73.3077 -10.9861 GPRESSAVG: 39916500 47.298 43.3031 94.6355 44.5981 -23.541 72.2726 93.6549 75.3943 -11.9128 TIMING: 39916500 CPU: 11922.9, 0.00969202/step Wall: 11922.9, 0.00969202/step, 27.1471 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39916500 1915.4524 10323.1113 6870.2720 93.2016 -81330.4876 606.2512 0.0000 0.0000 24462.3769 -37059.8222 310.8711 -61522.1991 -36879.7818 309.5224 74.4742 104.4214 350133.2354 5.0125 3.9481 PRESSURE: 39917000 -360.245 154.027 334.154 154.027 -211.038 -297.646 334.154 -297.646 -360.371 GPRESSURE: 39917000 -326.224 164.669 201.599 8.1434 -75.8972 -281.69 445.406 -208.742 -458.72 PRESSAVG: 39917000 34.0422 42.8822 24.571 42.8822 -17.6947 27.5985 24.571 27.5985 15.2014 GPRESSAVG: 39917000 33.9698 44.3301 25.2711 42.9568 -17.9828 27.3934 26.8526 26.4361 16.4317 TIMING: 39917000 CPU: 11927.7, 0.00968871/step Wall: 11927.7, 0.00968871/step, 27.1365 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39917000 1904.2622 10333.4837 6890.9735 93.2812 -81414.9259 596.2760 0.0000 0.0000 24387.5029 -37209.1464 309.9196 -61596.6493 -37025.3121 309.9929 -310.5512 -286.9471 351143.8613 10.5163 10.8062 PRESSURE: 39917500 -30.5555 184.096 82.2839 184.096 -86.1102 89.3846 82.2839 89.3846 255.167 GPRESSURE: 39917500 -25.2803 -156.468 166.459 249.352 -72.294 228.205 222.388 67.9226 296.363 PRESSAVG: 39917500 43.5417 2.60968 6.71784 2.60968 -32.3462 5.67722 6.71784 5.67722 -2.33895 GPRESSAVG: 39917500 43.1508 3.13152 8.28444 1.94701 -32.0677 6.43174 5.8256 5.7922 -2.5791 TIMING: 39917500 CPU: 11932.6, 0.00973151/step Wall: 11932.6, 0.00973151/step, 27.255 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39917500 1914.8813 10451.9947 6892.1494 85.2571 -81479.2538 678.8449 0.0000 0.0000 24371.8922 -37084.2343 309.7212 -61456.1265 -36920.2569 309.2555 46.1671 66.2628 350671.6737 2.9522 2.8347 LDB: ============= START OF LOAD BALANCING ============== 11936.7 LDB: ============== END OF LOAD BALANCING =============== 11936.7 LDB: =============== DONE WITH MIGRATION ================ 11936.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11937.1 LDB: Largest compute 2465 load 0.044933 is 13.6% of average load 0.330651 LDB: Average compute 0.012481 is 3.8% of average load 0.330651 LDB: TIME 11937.1 LOAD: AVG 0.330651 MAX 0.363866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11937.1 LOAD: AVG 0.330651 MAX 0.363866 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11937.1 LOAD: AVG 0.330651 MAX 0.35015 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11937.1 LDB: =============== DONE WITH MIGRATION ================ 11937.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39918000 -5.62854 70.6381 106.424 70.6381 -273.186 286.714 106.424 286.714 -78.9312 GPRESSURE: 39918000 -26.8068 106.403 4.22478 -51.148 -113.717 272.976 110.701 413.187 -142.766 PRESSAVG: 39918000 15.4552 47.5042 7.57167 47.5042 -57.0968 37.0513 7.57167 37.0513 -6.8874 GPRESSAVG: 39918000 17.7445 47.9358 6.47775 47.5896 -56.3779 34.9785 8.49891 38.4033 -5.02751 TIMING: 39918000 CPU: 11937.4, 0.00968037/step Wall: 11937.4, 0.00968037/step, 27.1104 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39918000 1903.3999 10415.3248 6849.2893 95.9465 -81317.2158 390.2293 0.0000 0.0000 24458.5821 -37204.4440 310.8228 -61663.0260 -37018.4052 310.0196 -119.2486 -94.4300 349165.1630 -16.1763 -14.5537 PRESSURE: 39918500 -331.009 179.872 4.88472 179.872 -282.228 42.5591 4.88472 42.5591 277.309 GPRESSURE: 39918500 -265.638 -22.7725 18.2898 260.098 -268.033 156.045 -25.4331 -6.36242 245.978 PRESSAVG: 39918500 53.9686 -28.4198 -18.6761 -28.4198 -81.7351 57.151 -18.6761 57.151 -1.17038 GPRESSAVG: 39918500 53.1375 -28.4386 -18.9903 -24.4857 -82.3191 60.3945 -18.9412 57.726 -0.522836 TIMING: 39918500 CPU: 11942.3, 0.00969548/step Wall: 11942.3, 0.00969548/step, 27.1514 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39918500 1869.5273 10372.6935 6872.4647 92.4059 -81776.5920 673.1228 0.0000 0.0000 24278.3334 -37618.0443 308.5322 -61896.3777 -37444.4909 308.4633 -111.9761 -95.8975 350249.6988 -9.6456 -9.9015 PRESSURE: 39919000 -97.7432 -106.646 47.9379 -106.646 -486.14 256.601 47.9379 256.601 -582.206 GPRESSURE: 39919000 -53.0075 -189.145 -169.72 -0.0916134 -557.029 374.263 61.7347 313.506 -530.867 PRESSAVG: 39919000 -19.3043 -46.3688 -38.6139 -46.3688 37.7678 76.4033 -38.6139 76.4033 -26.691 GPRESSAVG: 39919000 -18.5852 -46.5735 -38.9672 -47.5849 39.522 77.1287 -39.2108 76.8642 -26.333 TIMING: 39919000 CPU: 11947.1, 0.00973655/step Wall: 11947.1, 0.00973655/step, 27.265 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39919000 1891.7755 10347.5220 6871.5640 105.2909 -81586.4530 641.2848 0.0000 0.0000 24334.4718 -37394.5440 309.2456 -61729.0158 -37222.8355 308.3612 -388.6963 -380.3012 351397.2163 -2.7425 -1.7987 LDB: ============= START OF LOAD BALANCING ============== 11952.2 LDB: ============== END OF LOAD BALANCING =============== 11952.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11952.2 LDB: ============= START OF LOAD BALANCING ============== 11952.6 LDB: Largest compute 2465 load 0.044327 is 13.3% of average load 0.332132 LDB: Average compute 0.012532 is 3.8% of average load 0.332132 LDB: TIME 11952.6 LOAD: AVG 0.332132 MAX 0.356577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11952.6 LOAD: AVG 0.332132 MAX 0.356577 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11952.6 LOAD: AVG 0.332132 MAX 0.35176 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11952.6 LDB: =============== DONE WITH MIGRATION ================ 11952.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39919500 146.447 104.325 497.165 104.325 -239.807 144.872 497.165 144.872 -199.832 GPRESSURE: 39919500 97.1849 105.146 336.394 154.635 -168.695 113.379 395.565 123.074 -140.047 PRESSAVG: 39919500 44.479 33.4574 49.0202 33.4574 -45.8565 -4.32405 49.0202 -4.32405 -25.1881 GPRESSAVG: 39919500 43.9625 33.9063 48.9931 32.9468 -44.9193 -3.88578 48.6628 -3.5427 -24.5627 TIMING: 39919500 CPU: 11952, 0.00968481/step Wall: 11952, 0.00968481/step, 27.1188 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39919500 1909.6121 10563.4912 6889.2321 101.0346 -81705.0700 694.0888 0.0000 0.0000 24187.5798 -37360.0314 307.3789 -61547.6111 -37189.3732 309.3691 -97.7307 -70.5193 350119.9656 -8.8552 -8.5065 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 -436.374 -223.779 -459.634 -223.779 520.644 -184.813 -459.634 -184.813 -353.585 GPRESSURE: 39920000 -398.502 -151.786 -417.994 -274.402 516.482 -289.062 -159.163 -209.812 -281.228 PRESSAVG: 39920000 -6.75494 28.9872 -13.3467 28.9872 66.7674 7.51293 -13.3467 7.51293 -32.4983 GPRESSAVG: 39920000 -6.32957 31.7451 -12.247 30.733 68.9545 8.53106 -13.7062 10.0722 -32.6212 TIMING: 39920000 CPU: 11956.8, 0.00967522/step Wall: 11956.8, 0.00967522/step, 27.0906 hours remaining, 3878.511719 MB of memory 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 1896.1327 10318.4524 6882.4596 96.3270 -81383.9716 576.1633 0.0000 0.0000 24282.7321 -37331.7047 308.5881 -61614.4367 -37148.7961 309.2769 -89.7717 -54.4158 350794.6251 9.1714 10.0012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39920000 PRESSURE: 39920500 65.6699 50 -131.184 50 120.409 236.316 -131.184 236.316 651.882 GPRESSURE: 39920500 -43.3264 -274.373 -165.017 21.8703 250.504 275.808 -11.4986 118.095 716.678 PRESSAVG: 39920500 28.8918 -27.3555 -77.3833 -27.3555 -29.7783 18.1013 -77.3833 18.1013 8.14189 GPRESSAVG: 39920500 27.8543 -28.5314 -77.809 -28.0954 -30.9401 18.9854 -76.4949 18.1129 7.89066 TIMING: 39920500 CPU: 11961.7, 0.00966474/step Wall: 11961.7, 0.00966474/step, 27.0599 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39920500 1879.8572 10456.0784 6872.8649 102.8763 -81310.1315 554.4036 0.0000 0.0000 24493.9251 -36950.1260 311.2720 -61444.0511 -36770.9582 309.8039 279.3201 307.9517 351413.4227 2.4185 1.6016 LDB: ============= START OF LOAD BALANCING ============== 11967.7 LDB: ============== END OF LOAD BALANCING =============== 11967.7 LDB: =============== DONE WITH MIGRATION ================ 11967.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11968.1 LDB: Largest compute 2465 load 0.045219 is 13.7% of average load 0.329908 LDB: Average compute 0.012472 is 3.8% of average load 0.329908 LDB: TIME 11968.1 LOAD: AVG 0.329908 MAX 0.363319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11968.1 LOAD: AVG 0.329908 MAX 0.363319 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11968.1 LOAD: AVG 0.329908 MAX 0.347602 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11968.1 LDB: =============== DONE WITH MIGRATION ================ 11968.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39921000 -344.232 98.1381 276.959 98.1381 -442.348 103.608 276.959 103.608 354.475 GPRESSURE: 39921000 -356.762 23.1357 395.174 265.679 -345.656 237.911 321.323 220.823 321.885 PRESSAVG: 39921000 58.888 -20.4949 -1.13891 -20.4949 -123.252 62.8927 -1.13891 62.8927 9.58964 GPRESSAVG: 39921000 58.1584 -19.0616 -1.66882 -18.3046 -123.304 63.4043 -2.25445 61.9032 9.14966 TIMING: 39921000 CPU: 11966.5, 0.00967574/step Wall: 11966.5, 0.00967574/step, 27.0894 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39921000 1916.6710 10374.6795 6904.6741 91.9677 -81569.4269 602.3475 0.0000 0.0000 24584.0770 -37095.0102 312.4176 -61679.0871 -36913.2353 310.2475 -144.0347 -126.8445 350516.0788 -18.2582 -18.6653 PRESSURE: 39921500 -654.369 71.1089 -118.485 71.1089 -81.5137 179.023 -118.485 179.023 -482.197 GPRESSURE: 39921500 -522.086 47.9713 -29.8601 -75.5539 -206.956 208.396 -166.908 111.122 -357.791 PRESSAVG: 39921500 8.31161 -30.5495 -26.5054 -30.5495 -34.6639 93.7678 -26.5054 93.7678 -12.3898 GPRESSAVG: 39921500 8.72807 -30.8518 -25.6745 -33.1034 -35.1944 92.156 -26.9297 96.9376 -12.8241 TIMING: 39921500 CPU: 11971.4, 0.00971328/step Wall: 11971.4, 0.00971328/step, 27.1931 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39921500 1935.0807 10407.5773 6835.7598 92.3454 -81486.3895 548.8896 0.0000 0.0000 24228.1077 -37438.6291 307.8939 -61666.7368 -37256.8674 310.5405 -406.0266 -362.2778 348764.4339 -12.9140 -13.0968 PRESSURE: 39922000 -729.121 397.337 207.488 397.337 23.8063 303.406 207.488 303.406 -555.023 GPRESSURE: 39922000 -739.779 325.018 170.999 321.951 28.6223 249.192 274.269 236.71 -484.755 PRESSAVG: 39922000 26.1507 -19.8252 -11.7514 -19.8252 9.08537 -10.4071 -11.7514 -10.4071 -4.21094 GPRESSAVG: 39922000 24.771 -19.449 -10.3056 -18.6938 10.0852 -9.44187 -13.0725 -11.5615 -4.06759 TIMING: 39922000 CPU: 11976.2, 0.00967515/step Wall: 11976.2, 0.00967515/step, 27.0851 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39922000 1933.6330 10429.7441 6871.1153 98.4935 -81923.2340 696.6727 0.0000 0.0000 24669.6947 -37223.8807 313.5057 -61893.5754 -37043.0964 310.1714 -420.1125 -398.6373 349602.9417 10.3417 10.2629 PRESSURE: 39922500 -203.792 100.291 -254.438 100.291 -582.942 176.922 -254.438 176.922 -201.228 GPRESSURE: 39922500 -162.38 61.1484 -139.707 -59.495 -531.168 65.22 113.669 172.569 -241.678 PRESSAVG: 39922500 28.9048 19.619 47.5094 19.619 -10.3573 -38.4726 47.5094 -38.4726 12.6201 GPRESSAVG: 39922500 28.2824 20.5924 47.8052 19.3674 -11.2493 -37.3283 49.5471 -37.673 12.7823 TIMING: 39922500 CPU: 11981, 0.0096334/step Wall: 11981, 0.0096334/step, 26.9668 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39922500 1901.9346 10487.4645 6856.4352 80.6337 -81658.5571 559.5460 0.0000 0.0000 24675.7269 -37096.8162 313.5823 -61772.5431 -36911.3514 310.6756 -329.3204 -311.7421 350154.1280 10.3892 9.9385 LDB: ============= START OF LOAD BALANCING ============== 11983.2 LDB: ============== END OF LOAD BALANCING =============== 11983.2 LDB: =============== DONE WITH MIGRATION ================ 11983.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11983.6 LDB: Largest compute 2465 load 0.040921 is 12.4% of average load 0.330316 LDB: Average compute 0.012482 is 3.8% of average load 0.330316 LDB: TIME 11983.6 LOAD: AVG 0.330316 MAX 0.351384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11983.6 LOAD: AVG 0.330316 MAX 0.351384 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11983.6 LOAD: AVG 0.330316 MAX 0.349109 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11983.6 LDB: =============== DONE WITH MIGRATION ================ 11983.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39923000 189.128 -20.883 26.6156 -20.883 173.231 98.1891 26.6156 98.1891 -306.401 GPRESSURE: 39923000 237.244 89.2726 217.215 139.918 92.6028 15.1935 -177.472 127.839 -314.38 PRESSAVG: 39923000 11.9499 4.54235 42.0134 4.54235 31.3592 1.12499 42.0134 1.12499 -0.364022 GPRESSAVG: 39923000 11.6637 5.21549 42.6329 2.42619 30.8611 1.95822 38.9854 -1.53927 -0.216726 TIMING: 39923000 CPU: 11985.8, 0.00966903/step Wall: 11985.8, 0.00966903/step, 27.0652 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39923000 1926.6640 10338.1699 6870.2460 84.0957 -81276.6762 446.8450 0.0000 0.0000 24340.0251 -37270.6304 309.3162 -61610.6556 -37095.7395 310.8771 18.6528 5.1557 349192.7405 14.3150 14.1027 PRESSURE: 39923500 43.2587 69.5874 -9.71615 69.5874 12.2927 23.9417 -9.71615 23.9417 -380.502 GPRESSURE: 39923500 158.09 100.512 -32.0198 70.8637 23.4513 72.4015 155.67 191.778 -418.819 PRESSAVG: 39923500 2.5187 -2.88085 13.1183 -2.88085 -6.32436 -30.343 13.1183 -30.343 -10.5995 GPRESSAVG: 39923500 3.60927 -1.49779 13.9741 -2.47196 -7.26152 -31.013 17.4753 -29.3038 -10.2332 TIMING: 39923500 CPU: 11990.7, 0.0096687/step Wall: 11990.7, 0.0096687/step, 27.063 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39923500 1909.1999 10334.0432 6831.4718 97.0426 -81610.5773 611.7580 0.0000 0.0000 24435.1350 -37391.9269 310.5249 -61827.0618 -37220.8117 309.2071 -108.3169 -79.0926 349002.0062 -4.8017 -4.6285 PRESSURE: 39924000 406.112 187.377 -456.238 187.377 -48.0966 104.402 -456.238 104.402 -25.8882 GPRESSURE: 39924000 314.622 128.008 -375.984 73.1636 51.5464 134.169 -494.72 87.1959 18.1318 PRESSAVG: 39924000 98.9819 -8.96219 -13.3102 -8.96219 -21.7788 10.5288 -13.3102 10.5288 17.5549 GPRESSAVG: 39924000 98.4703 -11.2197 -13.4065 -6.45927 -22.1367 11.4167 -14.286 10.1425 16.4915 TIMING: 39924000 CPU: 11995.5, 0.00968548/step Wall: 11995.5, 0.00968548/step, 27.1086 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39924000 1923.7242 10505.8236 6826.2398 83.6139 -81744.0474 662.8342 0.0000 0.0000 24554.9850 -37186.8266 312.0479 -61741.8116 -37012.5871 309.8013 110.7092 128.1000 349154.4862 31.5860 30.9417 LDB: ============= START OF LOAD BALANCING ============== 11998.7 LDB: ============== END OF LOAD BALANCING =============== 11998.7 LDB: =============== DONE WITH MIGRATION ================ 11998.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11999.1 LDB: Largest compute 2465 load 0.042869 is 13.0% of average load 0.330522 LDB: Average compute 0.012483 is 3.8% of average load 0.330522 LDB: TIME 11999.1 LOAD: AVG 0.330522 MAX 0.352941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 11999.1 LOAD: AVG 0.330522 MAX 0.352941 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 11999.1 LOAD: AVG 0.330522 MAX 0.349994 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 11999.1 LDB: =============== DONE WITH MIGRATION ================ 11999.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39924500 559.382 -79.966 -73.212 -79.966 244.674 401.641 -73.212 401.641 642.168 GPRESSURE: 39924500 706.688 -14.2839 -140.705 57.6816 141.362 317.502 -224.125 189.62 617.401 PRESSAVG: 39924500 -15.5667 31.7659 -23.1543 31.7659 23.5463 -4.99707 -23.1543 -4.99707 17.0358 GPRESSAVG: 39924500 -16.2182 31.7096 -22.4065 33.5587 22.4843 -5.55934 -23.8809 -5.15081 17.4983 TIMING: 39924500 CPU: 12000.4, 0.0096845/step Wall: 12000.4, 0.0096845/step, 27.1045 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39924500 1909.4021 10643.6432 6910.1803 100.9660 -81864.3868 759.0921 0.0000 0.0000 24605.3753 -36935.7279 312.6883 -61541.1032 -36763.4346 310.5684 482.0745 488.4838 349589.3844 8.3385 7.9215 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 279.99 -221.617 93.916 -221.617 854.746 -102.711 93.916 -102.711 -188.122 GPRESSURE: 39925000 359.985 -342.845 -27.9108 -98.1192 715.058 -130.969 185.642 -231.378 -57.5263 PRESSAVG: 39925000 56.5578 -30.0819 24.0573 -30.0819 -83.0759 28.4559 24.0573 28.4559 -14.2959 GPRESSAVG: 39925000 56.5477 -28.8938 24.8905 -29.9203 -84.3846 27.5655 23.8864 28.1148 -15.6496 TIMING: 39925000 CPU: 12005.2, 0.0096888/step Wall: 12005.2, 0.0096888/step, 27.1152 hours remaining, 3878.511719 MB of memory 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 1892.3999 10537.1515 6803.9132 90.7869 -81672.3731 813.5181 0.0000 0.0000 24567.1759 -36967.4275 312.2029 -61534.6034 -36785.4764 312.2598 315.5380 339.1724 349490.2122 -13.6047 -14.4955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39925000 PRESSURE: 39925500 151.747 16.7691 -502.33 16.7691 796.739 -65.1974 -502.33 -65.1974 -403.203 GPRESSURE: 39925500 127.728 270.946 -211.187 101.489 712.645 -76.2532 -328.995 -97.1469 -304.186 PRESSAVG: 39925500 65.9351 25.8164 5.35491 25.8164 -31.4824 29.8959 5.35491 29.8959 42.7303 GPRESSAVG: 39925500 65.5575 24.7233 6.37109 29.0602 -31.2025 29.3636 6.96135 30.9691 42.8876 TIMING: 39925500 CPU: 12010, 0.00966326/step Wall: 12010, 0.00966326/step, 27.0424 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39925500 1899.8863 10568.4246 6867.6897 87.1672 -81599.6560 755.3359 0.0000 0.0000 24221.4596 -37199.6927 307.8095 -61421.1523 -37021.0620 311.3385 181.7612 178.7288 350230.1108 25.7277 25.7476 LDB: ============= START OF LOAD BALANCING ============== 12014.2 LDB: ============== END OF LOAD BALANCING =============== 12014.2 LDB: =============== DONE WITH MIGRATION ================ 12014.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12014.5 LDB: Largest compute 2465 load 0.043080 is 13.0% of average load 0.331111 LDB: Average compute 0.012438 is 3.8% of average load 0.331111 LDB: TIME 12014.5 LOAD: AVG 0.331111 MAX 0.35247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 12014.6 LOAD: AVG 0.331111 MAX 0.35247 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 12014.6 LOAD: AVG 0.331111 MAX 0.350373 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 12014.6 LDB: =============== DONE WITH MIGRATION ================ 12014.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39926000 -40.6142 97.5963 -155.547 97.5963 -413.518 282.298 -155.547 282.298 -346.023 GPRESSURE: 39926000 -221.458 133.132 -192.206 113.13 -216.477 184.844 -143.108 300.927 -371.763 PRESSAVG: 39926000 14.4961 27.9979 -15.0645 27.9979 -15.4972 23.6647 -15.0645 23.6647 -36.146 GPRESSAVG: 39926000 13.9319 27.9082 -13.5173 27.365 -14.867 23.1436 -15.6088 23.029 -37.43 TIMING: 39926000 CPU: 12014.9, 0.00966385/step Wall: 12014.9, 0.00966385/step, 27.0427 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39926000 1950.1926 10354.6816 6848.5678 86.6252 -81490.6353 628.2545 0.0000 0.0000 24329.6080 -37292.7055 309.1838 -61622.3134 -37106.8094 309.8980 -266.7184 -269.8995 350963.0149 -12.3824 -12.7884 PRESSURE: 39926500 4.90186 109.37 -35.4961 109.37 189.973 -12.6621 -35.4961 -12.6621 -27.839 GPRESSURE: 39926500 -35.8128 48.564 -221.358 -70.032 189.588 -29.2559 -108.687 59.3453 66.9609 PRESSAVG: 39926500 -15.905 53.5531 20.5756 53.5531 28.1434 5.57311 20.5756 5.57311 29.852 GPRESSAVG: 39926500 -15.7843 53.4435 18.9932 53.5676 26.9463 4.59988 21.5038 4.49495 29.0154 TIMING: 39926500 CPU: 12019.7, 0.00963548/step Wall: 12019.7, 0.00963548/step, 26.9619 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39926500 1879.2315 10411.3525 6856.6936 84.6993 -81917.3400 897.1303 0.0000 0.0000 24626.2733 -37161.9595 312.9539 -61788.2328 -36980.7951 310.2291 55.6787 73.5788 350072.2456 14.0301 13.3925 PRESSURE: 39927000 148.307 -441.784 -311.302 -441.784 -562.048 140.888 -311.302 140.888 53.3852 GPRESSURE: 39927000 113.135 -536.316 -250.82 -348.478 -525.332 120.386 -258.803 128.265 184.17 PRESSAVG: 39927000 24.9157 41.5961 49.9866 41.5961 -46.8849 -38.8837 49.9866 -38.8837 1.19191 GPRESSAVG: 39927000 24.7595 41.5198 50.732 41.1227 -46.2159 -39.5281 50.795 -37.9907 2.51386 TIMING: 39927000 CPU: 12024.5, 0.0096613/step Wall: 12024.5, 0.0096613/step, 27.0328 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39927000 1908.0836 10540.8223 6903.5736 78.2031 -81616.7498 560.0390 0.0000 0.0000 24347.3788 -37278.6494 309.4097 -61626.0282 -37103.0327 310.7136 -120.1185 -76.0092 350514.5446 -6.9258 -6.3142 LDB: ============= START OF LOAD BALANCING ============== 12029.6 LDB: ============== END OF LOAD BALANCING =============== 12029.6 LDB: =============== DONE WITH MIGRATION ================ 12029.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12030 LDB: Largest compute 2465 load 0.042311 is 12.8% of average load 0.330290 LDB: Average compute 0.012469 is 3.8% of average load 0.330290 LDB: TIME 12030 LOAD: AVG 0.33029 MAX 0.359155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 12030 LOAD: AVG 0.33029 MAX 0.359155 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 12030 LOAD: AVG 0.33029 MAX 0.349592 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 12030 LDB: =============== DONE WITH MIGRATION ================ 12030 Info: useSync: 1 useProxySync: 0 PRESSURE: 39927500 156.283 -166.285 160.131 -166.285 -70.125 191.384 160.131 191.384 -419.278 GPRESSURE: 39927500 201.858 -180.054 38.2572 -150.142 -88.0113 243.494 304.391 206.393 -400.297 PRESSAVG: 39927500 -54.142 35.2435 -12.3766 35.2435 13.6619 -28.9933 -12.3766 -28.9933 -12.3826 GPRESSAVG: 39927500 -52.422 33.0013 -12.1665 37.1451 11.4531 -28.8236 -12.1252 -27.255 -11.3609 TIMING: 39927500 CPU: 12029.3, 0.00965405/step Wall: 12029.3, 0.00965405/step, 27.0112 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39927500 1931.5252 10425.9786 6846.8018 82.0634 -81247.5302 531.4476 0.0000 0.0000 24447.6623 -36982.0514 310.6841 -61429.7136 -36802.1290 310.0615 -111.0400 -95.4834 350538.5927 -17.6209 -17.4433 PRESSURE: 39928000 726.185 -112.736 -318.517 -112.736 287.92 28.7609 -318.517 28.7609 16.779 GPRESSURE: 39928000 691.416 -131.913 -386.763 41.58 178.796 87.6337 -357.654 -5.14413 211.801 PRESSAVG: 39928000 69.114 43.7294 4.89265 43.7294 -77.2913 -11.0685 4.89265 -11.0685 -11.4871 GPRESSAVG: 39928000 69.2587 42.5453 5.82575 43.1087 -77.5348 -11.905 2.86686 -11.5979 -11.3299 TIMING: 39928000 CPU: 12034.2, 0.0096898/step Wall: 12034.2, 0.0096898/step, 27.1099 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39928000 1870.5194 10414.8717 6885.3226 100.7099 -81472.5138 668.1057 0.0000 0.0000 24559.9943 -36972.9902 312.1116 -61532.9844 -36793.2375 311.2800 343.6278 360.6706 349150.5082 -6.5548 -6.5353 PRESSURE: 39928500 584.285 -112.135 285.224 -112.135 -430.616 91.3187 285.224 91.3187 312.181 GPRESSURE: 39928500 607.859 -264.067 208.456 -291.74 -271.275 254.999 239.496 109.948 179.612 PRESSAVG: 39928500 78.9765 -7.96622 -9.67353 -7.96622 -59.1138 -24.3063 -9.67353 -24.3063 -14.9096 GPRESSAVG: 39928500 79.0048 -6.40359 -10.1471 -9.3553 -58.289 -24.9707 -9.27322 -24.5896 -15.2591 TIMING: 39928500 CPU: 12039, 0.00959207/step Wall: 12039, 0.00959207/step, 26.8351 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39928500 1917.3627 10508.8747 6871.2836 96.3490 -81442.6287 627.2890 0.0000 0.0000 24383.3664 -37038.1032 309.8670 -61421.4696 -36866.6745 311.2252 155.2832 172.0654 350473.0901 1.6510 1.8189 LDB: ============= START OF LOAD BALANCING ============== 12045 LDB: ============== END OF LOAD BALANCING =============== 12045 LDB: =============== DONE WITH MIGRATION ================ 12045 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12045.4 LDB: Largest compute 2570 load 0.042040 is 12.7% of average load 0.331129 LDB: Average compute 0.012469 is 3.8% of average load 0.331129 LDB: TIME 12045.4 LOAD: AVG 0.331129 MAX 0.354644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3878.51 MB LDB: TIME 12045.4 LOAD: AVG 0.331129 MAX 0.354644 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: TIME 12045.4 LOAD: AVG 0.331129 MAX 0.350002 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3878.51 MB LDB: ============== END OF LOAD BALANCING =============== 12045.4 LDB: =============== DONE WITH MIGRATION ================ 12045.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39929000 -16.8871 -190.696 -341.61 -190.696 -427.624 -230.567 -341.61 -230.567 -804.783 GPRESSURE: 39929000 -146.927 -191.696 -304.965 -188.666 -408.161 -226.729 -486.308 -389.266 -585.041 PRESSAVG: 39929000 27.6271 4.11519 11.0538 4.11519 18.9418 -11.0906 11.0538 -11.0906 -23.0767 GPRESSAVG: 39929000 27.0667 4.11086 12.2896 5.30488 19.0148 -11.4842 11.1483 -10.7421 -23.9815 TIMING: 39929000 CPU: 12043.8, 0.00967416/step Wall: 12043.8, 0.00967416/step, 27.0635 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39929000 1944.5190 10445.1286 6868.8735 91.1680 -81427.8012 520.8692 0.0000 0.0000 24325.3134 -37231.9296 309.1292 -61557.2430 -37065.1652 309.5141 -416.4314 -380.0433 350405.4650 7.8307 7.3666 PRESSURE: 39929500 437.165 -149.127 -218.531 -149.127 -614.49 311.761 -218.531 311.761 3.68694 GPRESSURE: 39929500 299.558 1.12747 -133.743 88.6847 -582.233 220.55 -40.0865 289.4 133.885 PRESSAVG: 39929500 4.30687 -24.9945 41.2091 -24.9945 28.857 11.8696 41.2091 11.8696 6.38594 GPRESSAVG: 39929500 6.05559 -25.4839 41.1541 -23.1002 28.4175 9.31485 42.1046 10.7616 6.61241 TIMING: 39929500 CPU: 12048.7, 0.00967294/step Wall: 12048.7, 0.00967294/step, 27.0587 hours remaining, 3878.511719 MB of memory in use. ENERGY: 39929500 1913.3221 10429.3764 6802.8805 89.2226 -81487.6808 692.2480 0.0000 0.0000 24331.4051 -37229.2261 309.2067 -61560.6312 -37053.2365 310.4568 -57.8796 -49.5967 350656.3953 13.1833 13.6952 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 -7.07103 65.3306 -492.065 65.3306 -157.382 -94.3703 -492.065 -94.3703 -206.249 GPRESSURE: 39930000 161.138 95.5579 -389.849 -100.692 -285.22 -192.804 -493.732 -9.18575 -244.681 PRESSAVG: 39930000 84.6539 22.6572 11.2266 22.6572 -0.221921 -68.9115 11.2266 -68.9115 6.16539 GPRESSAVG: 39930000 83.2618 24.543 11.6022 18.9745 -0.233536 -66.8724 10.3546 -70.1661 4.44319 TIMING: 39930000 CPU: 12053.5, 0.00972958/step Wall: 12053.5, 0.00972958/step, 27.2158 hours remaining, 3884.511719 MB of memory 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 1868.5897 10565.1015 6879.4624 80.5802 -81579.1344 649.8179 0.0000 0.0000 24386.3242 -37149.2584 309.9046 -61535.5826 -36972.8669 310.8696 -123.5673 -122.9212 350931.8509 30.1991 29.1572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39930000 PRESSURE: 39930500 -166.112 -150.932 254.598 -150.932 196.609 240.718 254.598 240.718 475.21 GPRESSURE: 39930500 -103.1 -35.3317 282.726 -206.816 230.591 267.029 74.7515 83.2808 366.46 PRESSAVG: 39930500 -23.3172 -29.3939 26.2218 -29.3939 50.6221 -28.255 26.2218 -28.255 10.76 GPRESSAVG: 39930500 -23.8798 -30.6636 26.9023 -29.2214 51.3998 -24.3725 24.874 -31.528 10.503 TIMING: 39930500 CPU: 12058.5, 0.010019/step Wall: 12058.5, 0.010019/step, 28.024 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39930500 1921.8041 10545.5517 6893.3018 77.8108 -81609.3997 758.3039 0.0000 0.0000 24415.9495 -36996.6779 310.2811 -61412.6273 -36825.1896 310.8636 168.5689 164.6505 349776.6632 12.6883 12.6743 LDB: ============= START OF LOAD BALANCING ============== 12060.7 LDB: ============== END OF LOAD BALANCING =============== 12060.7 LDB: =============== DONE WITH MIGRATION ================ 12060.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12061.1 LDB: Largest compute 2514 load 0.040785 is 12.3% of average load 0.330796 LDB: Average compute 0.012456 is 3.8% of average load 0.330796 LDB: TIME 12061.1 LOAD: AVG 0.330796 MAX 0.362357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12061.1 LOAD: AVG 0.330796 MAX 0.362357 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12061.1 LOAD: AVG 0.330796 MAX 0.350214 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12061.1 LDB: =============== DONE WITH MIGRATION ================ 12061.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39931000 47.6346 486.663 86.3293 486.663 -195.298 -402.606 86.3293 -402.606 -135 GPRESSURE: 39931000 -13.0277 180.942 -20.8376 263.148 -51.1271 -411.443 45.8651 -285.569 -106.184 PRESSAVG: 39931000 34.5202 -2.8569 3.38088 -2.8569 -29.3036 -37.8213 3.38088 -37.8213 7.6313 GPRESSAVG: 39931000 32.9536 -2.00674 1.92299 -5.59838 -28.5339 -38.3576 4.33847 -37.9541 10.2158 TIMING: 39931000 CPU: 12063.4, 0.00969654/step Wall: 12063.4, 0.00969654/step, 27.1207 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39931000 1943.8319 10442.7163 6836.5963 93.2640 -81603.4157 668.6960 0.0000 0.0000 24414.1032 -37204.2080 310.2576 -61618.3112 -37027.1293 310.0247 -94.2211 -56.7795 349552.0855 4.2826 4.8785 PRESSURE: 39931500 173.048 -164.577 -208.125 -164.577 240.16 -4.88103 -208.125 -4.88103 107.651 GPRESSURE: 39931500 171.958 -129.977 2.53914 -221.289 310.395 84.2968 -310.421 -114.427 72.748 PRESSAVG: 39931500 62.1011 -2.6953 29.5847 -2.6953 -21.24 -25.236 29.5847 -25.236 19.8117 GPRESSAVG: 39931500 63.0682 -3.22352 31.0017 -2.02882 -22.408 -25.4095 29.2233 -24.5367 20.1148 TIMING: 39931500 CPU: 12068.3, 0.00977761/step Wall: 12068.3, 0.00977761/step, 27.3461 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39931500 1933.8501 10375.3454 6893.2923 88.6195 -81744.6764 831.3401 0.0000 0.0000 24617.9340 -37004.2949 312.8479 -61622.2290 -36815.9055 310.2989 173.6197 185.0333 351143.4001 20.2243 20.2583 PRESSURE: 39932000 -36.1024 69.6315 448.314 69.6315 -248.931 153.198 448.314 153.198 -397.573 GPRESSURE: 39932000 -147.853 14.2171 538.589 92.1061 -104.968 225.966 354.337 5.60754 -398.307 PRESSAVG: 39932000 -9.14455 6.64106 68.6246 6.64106 -37.1388 24.6079 68.6246 24.6079 -12.822 GPRESSAVG: 39932000 -9.01167 6.20621 68.4203 6.53875 -34.728 25.7569 66.8219 24.4993 -14.5257 TIMING: 39932000 CPU: 12073.2, 0.00984086/step Wall: 12073.2, 0.00984086/step, 27.5216 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39932000 1925.8556 10331.0759 6805.2465 92.1690 -81325.9444 503.1950 0.0000 0.0000 24359.4973 -37308.9051 309.5637 -61668.4024 -37130.5343 309.8631 -227.5355 -217.0426 350847.6504 -19.7018 -19.4218 LDB: ============= START OF LOAD BALANCING ============== 12076.3 LDB: ============== END OF LOAD BALANCING =============== 12076.3 LDB: =============== DONE WITH MIGRATION ================ 12076.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12076.7 LDB: Largest compute 2465 load 0.042107 is 12.8% of average load 0.329962 LDB: Average compute 0.012471 is 3.8% of average load 0.329962 LDB: TIME 12076.7 LOAD: AVG 0.329962 MAX 0.352859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12076.7 LOAD: AVG 0.329962 MAX 0.352859 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12076.7 LOAD: AVG 0.329962 MAX 0.348784 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12076.7 LDB: =============== DONE WITH MIGRATION ================ 12076.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39932500 19.6974 244.458 -101.119 244.458 288.765 -15.6089 -101.119 -15.6089 231.45 GPRESSURE: 39932500 -26.3596 108.628 -262.794 197.283 467.226 -45.318 250.74 -109.859 124.618 PRESSAVG: 39932500 -34.7965 59.6227 42.184 59.6227 -39.0282 26.9217 42.184 26.9217 -16.5066 GPRESSAVG: 39932500 -34.3844 59.9145 42.9926 59.1608 -40.9955 27.0644 40.0421 24.9038 -14.796 TIMING: 39932500 CPU: 12078, 0.0096902/step Wall: 12078, 0.0096902/step, 27.0989 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39932500 1906.1941 10465.5030 6838.0807 90.7624 -81448.3472 614.8768 0.0000 0.0000 24433.6287 -37099.3016 310.5057 -61532.9303 -36923.6227 309.5219 179.9708 188.4947 350434.8809 -30.1104 -30.0586 PRESSURE: 39933000 -333.567 80.9198 -218.984 80.9198 106.744 243.556 -218.984 243.556 -391.966 GPRESSURE: 39933000 -298.068 132.85 -222.095 53.6406 116.39 44.4701 -51.3103 71.5115 -364.23 PRESSAVG: 39933000 3.20199 68.3729 25.3737 68.3729 -9.3487 -35.5743 25.3737 -35.5743 12.9625 GPRESSAVG: 39933000 3.67668 68.0982 25.2059 70.4798 -9.12747 -35.7245 26.9682 -34.3114 14.1521 TIMING: 39933000 CPU: 12082.9, 0.00966364/step Wall: 12082.9, 0.00966364/step, 27.0233 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39933000 1897.3375 10408.3818 6838.7259 83.8824 -81557.4873 741.1214 0.0000 0.0000 24630.9967 -36957.0415 313.0139 -61588.0382 -36777.7603 311.1265 -206.2628 -181.9693 351018.0142 2.2719 2.9004 PRESSURE: 39933500 -1112.73 -242.168 -199.823 -242.168 -206.837 147.074 -199.823 147.074 -194.248 GPRESSURE: 39933500 -1208.03 -188.853 -94.2942 -333.281 -75.6003 149.081 -132.778 130.146 -154.72 PRESSAVG: 39933500 -87.2064 14.347 11.5125 14.347 60.6492 52.6977 11.5125 52.6977 1.92217 GPRESSAVG: 39933500 -87.4265 16.1454 9.70645 12.8525 60.3777 52.1881 13.4446 54.2334 1.25301 TIMING: 39933500 CPU: 12087.7, 0.00967919/step Wall: 12087.7, 0.00967919/step, 27.0654 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39933500 1920.0428 10439.9555 6827.7203 91.8580 -81279.5224 496.0597 0.0000 0.0000 24456.5333 -37047.3529 310.7968 -61503.8861 -36869.4225 311.3463 -504.6046 -479.4511 350481.6103 -8.2117 -8.5986 LDB: ============= START OF LOAD BALANCING ============== 12091.8 LDB: ============== END OF LOAD BALANCING =============== 12091.8 LDB: =============== DONE WITH MIGRATION ================ 12091.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12092.2 LDB: Largest compute 109 load 0.044158 is 13.3% of average load 0.331237 LDB: Average compute 0.012490 is 3.8% of average load 0.331237 LDB: TIME 12092.2 LOAD: AVG 0.331237 MAX 0.357453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12092.2 LOAD: AVG 0.331237 MAX 0.357453 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12092.2 LOAD: AVG 0.331237 MAX 0.350804 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12092.2 LDB: =============== DONE WITH MIGRATION ================ 12092.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39934000 87.4342 324.67 -274.978 324.67 -142.227 118.35 -274.978 118.35 -81.1801 GPRESSURE: 39934000 48.3345 299.797 -131.261 317.625 28.1567 240.195 -589.738 59.0147 -61.5299 PRESSAVG: 39934000 -63.4675 64.2829 7.87486 64.2829 52.0653 51.1778 7.87486 51.1778 4.80647 GPRESSAVG: 39934000 -63.0792 65.8397 8.34961 64.9809 52.3638 51.6589 5.62674 50.2667 5.19716 TIMING: 39934000 CPU: 12092.5, 0.00967998/step Wall: 12092.5, 0.00967998/step, 27.0663 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39934000 1886.8483 10489.3738 6912.8513 93.8349 -81544.1119 635.6006 0.0000 0.0000 24264.2037 -37261.3992 308.3527 -61525.6029 -37079.1816 310.5068 -45.3243 4.9871 348898.1495 -2.1986 -1.8394 PRESSURE: 39934500 -795.733 71.9941 -123.181 71.9941 -495.679 -253.293 -123.181 -253.293 -252.828 GPRESSURE: 39934500 -759.699 -25.5552 -54.2854 91.5075 -372.504 -348.806 -150.594 -253 -368.027 PRESSAVG: 39934500 -86.5185 25.2712 -42.0536 25.2712 34.7296 -0.309788 -42.0536 -0.309788 7.46152 GPRESSAVG: 39934500 -86.9058 25.4804 -42.5112 24.6177 36.1918 1.54316 -42.36 -1.16188 7.63184 TIMING: 39934500 CPU: 12097.4, 0.00968409/step Wall: 12097.4, 0.00968409/step, 27.0765 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39934500 1977.4814 10528.4110 6805.9637 81.1001 -81590.9106 579.0805 0.0000 0.0000 24264.0374 -37354.8364 308.3505 -61618.8738 -37180.9873 310.4011 -514.7466 -500.0768 350277.9311 -14.7758 -14.3607 WRITING COORDINATES TO DCD FILE AT STEP 39935000 WRITING COORDINATES TO RESTART FILE AT STEP 39935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 39935000 -24.497 167.295 -358.783 167.295 175.481 -88.1147 -358.783 -88.1147 -151.173 GPRESSURE: 39935000 10.1233 210.759 -368.848 268.885 229.713 -33.5795 -288.554 -128.848 -170.26 PRESSAVG: 39935000 10.2975 78.9062 -43.2787 78.9062 -8.59191 -44.3044 -43.2787 -44.3044 8.4494 GPRESSAVG: 39935000 11.7651 77.2201 -45.1742 77.7078 -8.40604 -43.5033 -42.3007 -42.1955 7.44993 TIMING: 39935000 CPU: 12102.2, 0.00969187/step Wall: 12102.2, 0.00969187/step, 27.0969 hours remaining, 3884.511719 MB of memory 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 1936.0925 10267.0796 6865.2921 86.7681 -82255.8098 1009.9735 0.0000 0.0000 24369.1986 -37721.4054 309.6869 -62090.6040 -37535.5952 308.5869 -0.0631 23.1920 349530.8721 3.3850 3.6030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39935000 WRITING VELOCITIES TO RESTART FILE AT STEP 39935000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12107.3 LDB: ============== END OF LOAD BALANCING =============== 12107.3 LDB: =============== DONE WITH MIGRATION ================ 12107.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12107.7 LDB: Largest compute 107 load 0.042300 is 12.8% of average load 0.331176 LDB: Average compute 0.012492 is 3.8% of average load 0.331176 LDB: TIME 12107.7 LOAD: AVG 0.331176 MAX 0.360677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12107.7 LOAD: AVG 0.331176 MAX 0.360677 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12107.7 LOAD: AVG 0.331176 MAX 0.350465 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12107.7 LDB: =============== DONE WITH MIGRATION ================ 12107.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39935500 -123.029 81.9821 135.804 81.9821 497.435 -246.633 135.804 -246.633 23.6662 GPRESSURE: 39935500 -8.17813 21.689 132.499 153.922 386.806 -15.4204 -58.6432 -295.86 48.1567 PRESSAVG: 39935500 -10.1369 60.4658 -32.2467 60.4658 -27.7328 -12.4113 -32.2467 -12.4113 3.90433 GPRESSAVG: 39935500 -9.14063 58.0955 -31.2375 59.4381 -26.3752 -12.8034 -33.2406 -13.6901 2.96988 TIMING: 39935500 CPU: 12107.1, 0.00976599/step Wall: 12107.1, 0.00976599/step, 27.3027 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39935500 1838.6798 10402.0426 6828.4913 85.5256 -81617.5629 662.7709 0.0000 0.0000 24616.6065 -37183.4461 312.8310 -61800.0526 -37000.6819 309.8485 132.6907 142.2614 349826.5079 -11.3218 -10.8487 PRESSURE: 39936000 10.656 127.714 473.645 127.714 179.931 425.531 473.645 425.531 -68.7722 GPRESSURE: 39936000 -53.7126 86.7703 509.19 186.407 278.584 488.445 374.878 333.976 -96.1415 PRESSAVG: 39936000 -39.3887 40.2611 18.657 40.2611 14.3908 32.12 18.657 32.12 1.49074 GPRESSAVG: 39936000 -39.8927 41.7521 17.3872 39.3337 14.9545 30.2241 21.356 33.6121 0.815702 TIMING: 39936000 CPU: 12111.9, 0.00966729/step Wall: 12111.9, 0.00966729/step, 27.0255 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39936000 1869.2587 10342.6125 6849.4840 86.5735 -81355.4563 613.5423 0.0000 0.0000 24365.4372 -37228.5481 309.6391 -61593.9853 -37054.1133 310.9858 40.6048 42.9100 352141.3751 -7.8357 -8.0408 PRESSURE: 39936500 83.0991 258.004 153.356 258.004 -359.294 30.6275 153.356 30.6275 75.2066 GPRESSURE: 39936500 117.833 242.805 76.1556 290.028 -373.335 -16.925 128.906 132.345 148.733 PRESSAVG: 39936500 14.0659 6.81132 47.4961 6.81132 -34.985 -27.6437 47.4961 -27.6437 -3.21031 GPRESSAVG: 39936500 16.3269 6.74445 47.4849 7.96624 -34.7672 -27.6714 45.2622 -27.2726 -2.75903 TIMING: 39936500 CPU: 12116.8, 0.00970176/step Wall: 12116.8, 0.00970176/step, 27.1205 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39936500 1863.9479 10448.6542 6910.7891 96.1978 -81235.9770 575.1011 0.0000 0.0000 24307.8545 -37033.4323 308.9074 -61341.2868 -36863.6669 309.5952 -66.9960 -35.5897 351003.8532 -8.0431 -7.0665 LDB: ============= START OF LOAD BALANCING ============== 12122.9 LDB: ============== END OF LOAD BALANCING =============== 12122.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12122.9 LDB: ============= START OF LOAD BALANCING ============== 12123.3 LDB: Largest compute 2465 load 0.041739 is 12.6% of average load 0.330334 LDB: Average compute 0.012491 is 3.8% of average load 0.330334 LDB: TIME 12123.3 LOAD: AVG 0.330334 MAX 0.358809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12123.3 LOAD: AVG 0.330334 MAX 0.358809 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12123.3 LOAD: AVG 0.330334 MAX 0.349764 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12123.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12123.3 PRESSURE: 39937000 -597.291 40.0566 221.894 40.0566 -720.107 165.749 221.894 165.749 -280.365 GPRESSURE: 39937000 -616.679 -118.206 321.124 -166.849 -489.671 200.496 232.438 75.475 -365.392 PRESSAVG: 39937000 8.04625 21.6054 -14.6615 21.6054 -16.9787 -16.8009 -14.6615 -16.8009 24.2829 GPRESSAVG: 39937000 7.90813 19.7955 -15.4446 21.0362 -15.5419 -16.481 -12.5174 -15.4977 22.8837 TIMING: 39937000 CPU: 12121.7, 0.00973045/step Wall: 12121.7, 0.00973045/step, 27.1993 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39937000 1980.5164 10455.4086 6856.9517 84.3511 -81381.3333 538.7365 0.0000 0.0000 24584.0884 -36881.2806 312.4178 -61465.3690 -36705.1246 311.3525 -532.5879 -490.5806 351216.3210 5.1168 5.0833 PRESSURE: 39937500 798.876 86.7864 160.487 86.7864 175.222 67.2054 160.487 67.2054 -228.039 GPRESSURE: 39937500 720.893 -54.2012 -22.8835 -91.3047 158.414 78.2208 -15.7579 -218.614 -147.354 PRESSAVG: 39937500 29.2086 22.8281 -3.06647 22.8281 -30.6593 -22.6964 -3.06647 -22.6964 -5.66549 GPRESSAVG: 39937500 26.6998 24.0299 -3.84916 23.5109 -30.2672 -23.3905 -6.42083 -22.9471 -6.55956 TIMING: 39937500 CPU: 12126.5, 0.00972344/step Wall: 12126.5, 0.00972344/step, 27.1784 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39937500 1948.0200 10558.7632 6826.8573 83.3335 -81245.1818 644.9768 0.0000 0.0000 24457.0850 -36726.1459 310.8038 -61183.2310 -36554.4630 312.4447 248.6861 243.9843 350592.2849 -2.3720 -3.3756 PRESSURE: 39938000 574.997 338.11 118.155 338.11 645.282 -306.071 118.155 -306.071 571.527 GPRESSURE: 39938000 631.202 352.238 247.604 217.81 636.693 -198.697 -102.66 -212.778 545.048 PRESSAVG: 39938000 40.2146 51.4683 6.67258 51.4683 9.20487 30.8452 6.67258 30.8452 -25.9006 GPRESSAVG: 39938000 42.8499 52.8759 5.65507 51.7193 8.47974 32.8009 5.05127 31.7247 -27.1562 TIMING: 39938000 CPU: 12131.3, 0.00964406/step Wall: 12131.3, 0.00964406/step, 26.9552 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39938000 1911.8064 10463.5858 6860.0894 83.3764 -81506.0204 853.0432 0.0000 0.0000 24494.5473 -36839.5720 311.2799 -61334.1193 -36668.7789 311.8382 597.2686 604.3140 350629.5703 7.8396 8.0578 PRESSURE: 39938500 382.296 185.267 -191.647 185.267 90.5035 117.767 -191.647 117.767 437.806 GPRESSURE: 39938500 437.943 322.748 -189.449 237.36 50.9645 92.31 -244.79 53.5265 499.967 PRESSAVG: 39938500 56.1199 32.0908 41.928 32.0908 -64.7874 25.5598 41.928 25.5598 19.3276 GPRESSAVG: 39938500 54.8986 31.7035 41.4004 28.8261 -63.8441 25.9459 40.9877 25.1819 20.4491 TIMING: 39938500 CPU: 12136.2, 0.00968428/step Wall: 12136.2, 0.00968428/step, 27.0662 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39938500 1929.9609 10372.4006 6774.4371 95.9821 -81604.5917 789.3120 0.0000 0.0000 24404.7757 -37237.7234 310.1391 -61642.4990 -37061.5587 310.5529 303.5353 329.6246 349708.8691 3.5534 3.8345 LDB: ============= START OF LOAD BALANCING ============== 12138.4 LDB: ============== END OF LOAD BALANCING =============== 12138.4 LDB: =============== DONE WITH MIGRATION ================ 12138.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12138.8 LDB: Largest compute 107 load 0.040520 is 12.2% of average load 0.331530 LDB: Average compute 0.012508 is 3.8% of average load 0.331530 LDB: TIME 12138.8 LOAD: AVG 0.33153 MAX 0.356546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12138.8 LOAD: AVG 0.33153 MAX 0.356546 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12138.8 LOAD: AVG 0.33153 MAX 0.351007 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12138.8 LDB: =============== DONE WITH MIGRATION ================ 12138.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39939000 -274.464 143.083 -65.9385 143.083 460.025 18.933 -65.9385 18.933 534.262 GPRESSURE: 39939000 12.8472 291.568 -115.447 165.786 374.686 27.4091 -19.2505 127.603 446.77 PRESSAVG: 39939000 28.7782 32.571 78.2543 32.571 -49.1789 -44.6478 78.2543 -44.6478 -16.4885 GPRESSAVG: 39939000 28.2962 32.1783 77.8902 33.5388 -48.8898 -45.9139 78.9325 -43.3385 -15.4642 TIMING: 39939000 CPU: 12141.1, 0.00978773/step Wall: 12141.1, 0.00978773/step, 27.354 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39939000 1929.4493 10497.3677 6844.6772 81.2272 -81419.0321 743.5689 0.0000 0.0000 24672.6855 -36650.0562 313.5437 -61322.7417 -36474.7528 311.2257 239.9410 278.1009 349529.0064 -12.2964 -12.0193 PRESSURE: 39939500 -271.592 -78.8692 -268.61 -78.8692 14.8792 247.292 -268.61 247.292 -156.63 GPRESSURE: 39939500 -220.946 -86.0334 -190.143 -125.751 42.9382 244.438 -186.938 250.77 -161.86 PRESSAVG: 39939500 17.7804 16.0984 56.5009 16.0984 8.74926 5.12351 56.5009 5.12351 36.1508 GPRESSAVG: 39939500 16.7557 15.7436 55.9308 16.4576 8.72889 4.09039 55.0116 3.65508 35.2008 TIMING: 39939500 CPU: 12145.9, 0.0096304/step Wall: 12145.9, 0.0096304/step, 26.913 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39939500 1901.8722 10450.0596 6881.9376 94.9854 -81511.2902 616.4106 0.0000 0.0000 24340.0544 -37225.9703 309.3166 -61566.0248 -37044.3359 311.8138 -137.7809 -113.2894 349267.5745 20.8935 20.2285 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 455.815 345.714 197.871 345.714 32.0513 -22.9456 197.871 -22.9456 -361.013 GPRESSURE: 39940000 318.892 140.709 109.289 374.583 240.786 -111.016 174.778 -162.665 -313.582 PRESSAVG: 39940000 -7.73258 -2.86667 9.4023 -2.86667 6.35614 -15.1349 9.4023 -15.1349 -2.71078 GPRESSAVG: 39940000 -8.77041 -2.29391 8.19576 -4.25354 7.22966 -13.6367 7.95396 -14.914 -1.75067 TIMING: 39940000 CPU: 12150.8, 0.00974957/step Wall: 12150.8, 0.00974957/step, 27.2446 hours remaining, 3884.511719 MB of memory 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 1900.5646 10567.0006 6886.0910 96.5682 -81507.5154 539.1452 0.0000 0.0000 24241.6279 -37276.5179 308.0658 -61518.1458 -37096.6425 310.3512 42.2846 82.0322 349029.5597 -1.3624 -1.0971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39940000 LDB: ============= START OF LOAD BALANCING ============== 12153.9 LDB: ============== END OF LOAD BALANCING =============== 12153.9 LDB: =============== DONE WITH MIGRATION ================ 12153.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12154.3 LDB: Largest compute 2465 load 0.044659 is 13.5% of average load 0.330298 LDB: Average compute 0.012486 is 3.8% of average load 0.330298 LDB: TIME 12154.3 LOAD: AVG 0.330298 MAX 0.350617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12154.3 LOAD: AVG 0.330298 MAX 0.350617 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12154.3 LOAD: AVG 0.330298 MAX 0.349674 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12154.3 LDB: =============== DONE WITH MIGRATION ================ 12154.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39940500 -32.6969 -218.818 224.62 -218.818 -32.5331 -207.037 224.62 -207.037 322.943 GPRESSURE: 39940500 71.6096 -149.795 213.141 -258.658 -54.3587 -340.982 286.321 -131.094 311.719 PRESSAVG: 39940500 13.1594 57.3652 16.5694 57.3652 -16.222 13.7473 16.5694 13.7473 3.74635 GPRESSAVG: 39940500 12.5345 56.0473 15.9027 59.892 -17.4157 15.216 18.237 10.5156 2.82485 TIMING: 39940500 CPU: 12155.7, 0.00976621/step Wall: 12155.7, 0.00976621/step, 27.2898 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39940500 1941.9038 10549.0473 6865.4173 93.7892 -81405.1649 435.3116 0.0000 0.0000 24392.9490 -37126.7466 309.9888 -61519.6955 -36945.3380 310.2939 85.9044 109.6566 350106.6229 0.2279 -0.6855 PRESSURE: 39941000 558.605 -32.4566 -32.847 -32.4566 -285.113 -90.5026 -32.847 -90.5026 455.764 GPRESSURE: 39941000 637.888 -144.499 -8.30769 -32.3693 -268.402 -45.3309 -134.427 -35.8914 420.513 PRESSAVG: 39941000 16.5294 -4.86222 64.395 -4.86222 -22.4865 24.0048 64.395 24.0048 -1.53901 GPRESSAVG: 39941000 16.6857 -3.33536 64.5101 -8.13259 -22.0378 24.6216 62.9732 25.564 -2.26227 TIMING: 39941000 CPU: 12160.6, 0.0097955/step Wall: 12160.6, 0.0097955/step, 27.3702 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39941000 1881.4786 10502.1575 6823.3701 88.2109 -81401.6252 631.9942 0.0000 0.0000 24262.0656 -37212.3482 308.3255 -61474.4138 -37038.2374 310.3080 243.0852 263.3329 350534.9955 -2.4987 -2.5381 PRESSURE: 39941500 -194.638 -134.212 -124.882 -134.212 -255.644 -193.681 -124.882 -193.681 -119.354 GPRESSURE: 39941500 -185.615 0.330992 -36.9945 87.6274 -176.802 -186.754 -188.858 -307.809 -179.795 PRESSAVG: 39941500 74.6423 -0.142846 4.13531 -0.142846 -37.6357 -15.314 4.13531 -15.314 2.70601 GPRESSAVG: 39941500 75.6075 0.408943 4.63427 -0.240441 -37.7057 -13.9182 3.02693 -14.9493 4.3491 TIMING: 39941500 CPU: 12165.4, 0.00973712/step Wall: 12165.4, 0.00973711/step, 27.2058 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39941500 1934.7151 10357.6658 6829.5119 90.1066 -81374.3712 433.5762 0.0000 0.0000 24433.8810 -37294.9145 310.5089 -61728.7955 -37109.1827 309.5071 -189.8787 -180.7373 350856.2821 13.2375 14.0836 LDB: ============= START OF LOAD BALANCING ============== 12169.6 LDB: ============== END OF LOAD BALANCING =============== 12169.6 LDB: =============== DONE WITH MIGRATION ================ 12169.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12170 LDB: Largest compute 2695 load 0.040466 is 12.2% of average load 0.331059 LDB: Average compute 0.012479 is 3.8% of average load 0.331059 LDB: TIME 12170 LOAD: AVG 0.331059 MAX 0.357649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12170 LOAD: AVG 0.331059 MAX 0.357649 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12170 LOAD: AVG 0.331059 MAX 0.350064 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12170 LDB: =============== DONE WITH MIGRATION ================ 12170 Info: useSync: 1 useProxySync: 0 PRESSURE: 39942000 275.997 249.935 -55.2548 249.935 476.116 159.735 -55.2548 159.735 245.793 GPRESSURE: 39942000 511.72 491.947 -114.853 148.966 352.108 62.5701 -204.514 104.332 256.82 PRESSAVG: 39942000 -3.45481 34.9876 -34.5106 34.9876 -33.5229 -66.04 -34.5106 -66.04 -6.80606 GPRESSAVG: 39942000 -4.57648 34.6688 -34.5523 36.4283 -32.8592 -65.8677 -34.1229 -64.5953 -7.48114 TIMING: 39942000 CPU: 12170.3, 0.00977462/step Wall: 12170.3, 0.00977462/step, 27.3092 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39942000 1932.3417 10487.1816 6891.8516 84.4938 -81548.1704 516.1068 0.0000 0.0000 24420.3748 -37215.8203 310.3373 -61636.1951 -37039.5435 309.6970 332.6353 373.5493 349871.6657 -14.5946 -14.9723 PRESSURE: 39942500 514.785 -102.226 -156.625 -102.226 400.216 -42.6088 -156.625 -42.6088 -130.506 GPRESSURE: 39942500 336.752 -9.78227 -118.451 -211.944 428.279 -177.671 -263.943 -102.869 50.6226 PRESSAVG: 39942500 40.2532 -28.9687 -24.7803 -28.9687 10.4915 14.4193 -24.7803 14.4193 -15.3227 GPRESSAVG: 39942500 38.4725 -30.1149 -24.8215 -28.5454 11.0672 14.8744 -24.0006 13.8184 -16.2162 TIMING: 39942500 CPU: 12175.2, 0.00975519/step Wall: 12175.2, 0.00975519/step, 27.2536 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39942500 1953.6936 10583.9668 6833.7778 91.1791 -81705.0634 608.0823 0.0000 0.0000 24554.9555 -37079.4083 312.0476 -61634.3638 -36901.9348 310.9889 261.4983 271.8845 350414.7953 11.8073 11.1078 PRESSURE: 39943000 -709.073 164.606 33.3921 164.606 -536.573 -39.1055 33.3921 -39.1055 -535.967 GPRESSURE: 39943000 -795.961 199.869 120.521 239.114 -400.32 -120.364 172.871 1.7278 -516.92 PRESSAVG: 39943000 -4.18478 38.2629 36.7079 38.2629 -5.11746 -36.1224 36.7079 -36.1224 -18.3132 GPRESSAVG: 39943000 -2.71545 39.8411 36.163 36.871 -3.67569 -36.6003 37.5182 -38.5819 -19.8726 TIMING: 39943000 CPU: 12180.1, 0.00976711/step Wall: 12180.1, 0.00976711/step, 27.2855 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39943000 1862.9838 10450.7412 6849.5870 91.4154 -81177.7467 461.3813 0.0000 0.0000 24591.3087 -36870.3294 312.5096 -61461.6381 -36668.1302 311.7155 -593.8709 -571.0671 352918.4200 -9.2051 -8.7546 LDB: ============= START OF LOAD BALANCING ============== 12185.2 LDB: ============== END OF LOAD BALANCING =============== 12185.2 LDB: =============== DONE WITH MIGRATION ================ 12185.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12185.6 LDB: Largest compute 109 load 0.040408 is 12.3% of average load 0.329632 LDB: Average compute 0.012441 is 3.8% of average load 0.329632 LDB: TIME 12185.6 LOAD: AVG 0.329632 MAX 0.354304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12185.6 LOAD: AVG 0.329632 MAX 0.354304 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12185.6 LOAD: AVG 0.329632 MAX 0.349186 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12185.6 LDB: =============== DONE WITH MIGRATION ================ 12185.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39943500 -481.167 -49.3817 109.877 -49.3817 115.313 -146.998 109.877 -146.998 164.415 GPRESSURE: 39943500 -401.504 -89.2989 95.6597 39.2568 5.6701 -294.877 93.8062 -197.204 256.068 PRESSAVG: 39943500 20.6415 15.771 -9.03016 15.771 -32.9678 37.5379 -9.03016 37.5379 -6.10798 GPRESSAVG: 39943500 20.8804 15.6957 -10.3374 15.9759 -33.6497 37.0579 -8.27331 35.2597 -3.30034 TIMING: 39943500 CPU: 12185, 0.00979706/step Wall: 12185, 0.00979706/step, 27.3678 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39943500 1971.2092 10463.9909 6896.2248 93.9903 -81372.4321 527.1933 0.0000 0.0000 24491.1213 -36928.7022 311.2364 -61419.8235 -36762.6093 311.4912 -67.1462 -46.5886 350710.6050 -6.1448 -5.3566 PRESSURE: 39944000 81.6979 24.3016 263.35 24.3016 0.124963 207.719 263.35 207.719 714.958 GPRESSURE: 39944000 109.111 33.8831 302.557 67.251 91.5444 193.691 336.6 201.373 656.4 PRESSAVG: 39944000 -32.5977 32.0161 -6.81202 32.0161 46.0542 -14.6637 -6.81202 -14.6637 9.21889 GPRESSAVG: 39944000 -33.82 32.5213 -6.83645 29.3826 47.3039 -15.1175 -5.98591 -12.7731 8.77969 TIMING: 39944000 CPU: 12189.8, 0.00970827/step Wall: 12189.8, 0.00970827/step, 27.1184 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39944000 1878.7728 10602.5216 6872.1215 101.8440 -81247.4926 640.2010 0.0000 0.0000 24363.8554 -36788.1763 309.6190 -61152.0317 -36610.2562 312.2299 265.5935 285.6854 350319.2740 7.5585 7.4212 PRESSURE: 39944500 -219.91 -25.152 -351.381 -25.152 -118.602 -36.3495 -351.381 -36.3495 -129.753 GPRESSURE: 39944500 -184.649 7.60412 -304.659 32.773 -95.2254 -90.9467 -245.362 -71.5296 -107.57 PRESSAVG: 39944500 -113.025 10.0559 -48.6758 10.0559 64.395 7.50049 -48.6758 7.50049 34.7972 GPRESSAVG: 39944500 -112.036 9.78563 -48.4434 10.7903 62.6352 8.03955 -48.2503 6.86434 35.2028 TIMING: 39944500 CPU: 12194.7, 0.00970286/step Wall: 12194.7, 0.00970286/step, 27.102 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39944500 1930.3018 10448.8967 6851.0630 83.9991 -81386.4412 583.4655 0.0000 0.0000 24481.0881 -37007.6270 311.1089 -61488.7151 -36825.2316 310.9215 -156.0883 -129.1481 350954.4928 -4.6108 -4.7326 LDB: ============= START OF LOAD BALANCING ============== 12200.7 LDB: ============== END OF LOAD BALANCING =============== 12200.7 LDB: =============== DONE WITH MIGRATION ================ 12200.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12201.1 LDB: Largest compute 2465 load 0.042577 is 12.8% of average load 0.331819 LDB: Average compute 0.012497 is 3.8% of average load 0.331819 LDB: TIME 12201.1 LOAD: AVG 0.331819 MAX 0.360448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12201.1 LOAD: AVG 0.331819 MAX 0.360448 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12201.1 LOAD: AVG 0.331819 MAX 0.350968 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12201.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12201.1 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 249.039 415.743 525.356 415.743 -128.773 294.969 525.356 294.969 -42.3016 GPRESSURE: 39945000 163.395 428.605 530.785 303.132 -40.5108 208.535 555.193 347.559 -46.9931 PRESSAVG: 39945000 -56.2806 51.7428 36.6427 51.7428 -8.19499 -31.0115 36.6427 -31.0115 -28.9381 GPRESSAVG: 39945000 -56.169 50.9154 34.6659 51.5596 -6.81187 -31.6465 35.6582 -26.8821 -28.972 TIMING: 39945000 CPU: 12199.5, 0.00968539/step Wall: 12199.5, 0.00968539/step, 27.0518 hours remaining, 3884.511719 MB of memory 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 1916.0793 10508.5727 6891.9371 82.4071 -81473.1918 587.8133 0.0000 0.0000 24364.1101 -37122.2720 309.6223 -61486.3821 -36947.4697 310.0597 25.9881 25.2970 350450.5065 -31.1379 -30.6510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39945000 PRESSURE: 39945500 -353.928 -62.3078 -323.466 -62.3078 -488.911 -170.9 -323.466 -170.9 -736.03 GPRESSURE: 39945500 -219.314 -56.3339 -301.28 16.466 -504.647 -178.864 -439.713 -250.314 -796.354 PRESSAVG: 39945500 -15.3032 23.0203 41.76 23.0203 10.6517 19.283 41.76 19.283 0.705043 GPRESSAVG: 39945500 -14.0867 23.1018 41.1667 21.3411 9.81633 17.9472 39.6334 18.5801 0.146119 TIMING: 39945500 CPU: 12204.3, 0.00963756/step Wall: 12204.3, 0.00963756/step, 26.9169 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39945500 1907.0716 10350.3816 6847.4883 93.4399 -81254.9650 384.0337 0.0000 0.0000 24491.9576 -37180.5924 311.2470 -61672.5500 -37007.3451 310.5529 -526.2897 -506.7717 350810.8673 -1.3155 -1.3748 PRESSURE: 39946000 -19.6202 -66.586 201.505 -66.586 -187.661 -175.652 201.505 -175.652 247.898 GPRESSURE: 39946000 10.5668 37.9034 111.994 -75.7778 -221.792 -129.404 328.206 -236.402 312.87 PRESSAVG: 39946000 58.9925 -20.8372 38.9912 -20.8372 -28.0529 60.7615 38.9912 60.7615 -11.1833 GPRESSAVG: 39946000 58.7461 -17.4615 38.7155 -23.0664 -30.1831 59.9635 38.3857 60.1432 -10.0519 TIMING: 39946000 CPU: 12209.2, 0.00969654/step Wall: 12209.2, 0.00969654/step, 27.0803 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39946000 1859.0523 10356.8003 6855.0150 80.7197 -81523.4597 638.2808 0.0000 0.0000 24321.2147 -37412.3770 309.0772 -61733.5917 -37241.5000 309.8571 13.5389 33.8817 349941.5213 6.5854 6.1704 PRESSURE: 39946500 330.964 -121.764 -391.926 -121.764 86.5271 -25.1332 -391.926 -25.1332 435.38 GPRESSURE: 39946500 310.416 63.7877 -409.986 -98.4211 106.239 -184.946 -217.036 237.395 438.903 PRESSAVG: 39946500 78.2574 -67.2674 -8.01806 -67.2674 -51.0258 27.5449 -8.01806 27.5449 16.1164 GPRESSAVG: 39946500 77.4668 -66.6343 -9.65106 -67.578 -50.7161 27.7647 -8.72553 29.7693 15.9918 TIMING: 39946500 CPU: 12214.1, 0.00973676/step Wall: 12214.1, 0.00973676/step, 27.1912 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39946500 1965.9807 10412.5518 6896.0915 93.7945 -81786.6477 713.2621 0.0000 0.0000 24618.2864 -37086.6807 312.8524 -61704.9671 -36899.0031 310.6668 284.2905 285.1859 348732.1854 14.4493 14.2475 LDB: ============= START OF LOAD BALANCING ============== 12216.2 LDB: ============== END OF LOAD BALANCING =============== 12216.2 LDB: =============== DONE WITH MIGRATION ================ 12216.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12216.6 LDB: Largest compute 2465 load 0.042621 is 12.8% of average load 0.332010 LDB: Average compute 0.012535 is 3.8% of average load 0.332010 LDB: TIME 12216.6 LOAD: AVG 0.33201 MAX 0.359372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12216.6 LOAD: AVG 0.33201 MAX 0.359372 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12216.6 LOAD: AVG 0.33201 MAX 0.351196 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12216.6 LDB: =============== DONE WITH MIGRATION ================ 12216.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39947000 -254.403 -84.1677 221.792 -84.1677 -816.376 183.071 221.792 183.071 -334.813 GPRESSURE: 39947000 -141.76 -195.175 150.565 -71.4852 -839.295 110.917 153.586 175.307 -326.824 PRESSAVG: 39947000 -19.6299 -41.3137 40.3699 -41.3137 -9.93309 19.93 40.3699 19.93 -9.77191 GPRESSAVG: 39947000 -19.9963 -42.3733 41.5659 -42.9696 -10.5309 18.9984 39.1138 19.6567 -10.3464 TIMING: 39947000 CPU: 12219, 0.00985269/step Wall: 12219, 0.00985269/step, 27.5136 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39947000 1925.5685 10518.6962 6903.5297 90.1828 -81132.3835 466.0393 0.0000 0.0000 24372.8227 -36855.5443 309.7330 -61228.3670 -36682.9391 311.5612 -468.5304 -435.9596 351485.8488 -13.1116 -13.6245 PRESSURE: 39947500 213.44 -42.0396 -255.532 -42.0396 -249.245 245.515 -255.532 245.515 -283.589 GPRESSURE: 39947500 283.054 41.3101 -189.303 -83.1266 -153.792 260.821 -113.34 254.676 -351.529 PRESSAVG: 39947500 38.0943 -9.34176 49.6293 -9.34176 -16.5926 -15.6876 49.6293 -15.6876 -0.758085 GPRESSAVG: 39947500 39.0866 -8.13637 46.6825 -10.2282 -17.3148 -14.5383 49.2252 -15.4818 -0.349129 TIMING: 39947500 CPU: 12223.8, 0.0097298/step Wall: 12223.8, 0.0097298/step, 27.1691 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39947500 1927.5397 10397.8857 6821.0367 84.0042 -81253.4605 614.7398 0.0000 0.0000 24310.5387 -37097.7158 308.9415 -61408.2545 -36918.2403 310.0383 -106.4647 -74.0891 351633.5430 6.9145 7.1409 PRESSURE: 39948000 -31.1042 -261.507 67.796 -261.507 -204.294 441.68 67.796 441.68 241.376 GPRESSURE: 39948000 -155.311 -285.433 94.9427 -241.566 -141.354 388.974 96.1682 365.835 281.434 PRESSAVG: 39948000 68.3398 0.699332 15.5135 0.699332 -56.0155 5.47466 15.5135 5.47466 -0.391523 GPRESSAVG: 39948000 69.0422 1.08477 14.1087 2.07533 -58.0163 2.89603 16.5677 5.67501 1.12808 TIMING: 39948000 CPU: 12228.7, 0.00971716/step Wall: 12228.7, 0.00971716/step, 27.1325 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39948000 1908.0971 10531.1080 6883.9506 84.5826 -81349.4304 602.5959 0.0000 0.0000 24322.0741 -37017.0221 309.0881 -61339.0962 -36842.1893 310.4649 1.9925 -5.0770 349715.1744 3.9776 4.0513 LDB: ============= START OF LOAD BALANCING ============== 12231.8 LDB: ============== END OF LOAD BALANCING =============== 12231.8 LDB: =============== DONE WITH MIGRATION ================ 12231.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12232.2 LDB: Largest compute 276 load 0.043234 is 13.1% of average load 0.330839 LDB: Average compute 0.012480 is 3.8% of average load 0.330839 LDB: TIME 12232.2 LOAD: AVG 0.330839 MAX 0.363709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12232.2 LOAD: AVG 0.330839 MAX 0.363709 PROXIES: TOTAL 1090 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12232.2 LOAD: AVG 0.330839 MAX 0.350342 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12232.3 LDB: =============== DONE WITH MIGRATION ================ 12232.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39948500 158.781 131.021 181.908 131.021 -388.679 415.364 181.908 415.364 140.387 GPRESSURE: 39948500 186.806 89.3979 178.82 195.403 -265.541 373.745 118.574 256.605 9.42786 PRESSAVG: 39948500 32.5113 -12.6633 70.819 -12.6633 21.5801 -43.5911 70.819 -43.5911 4.4294 GPRESSAVG: 39948500 35.2811 -12.1309 72.2967 -13.2779 22.6029 -43.3721 68.6604 -44.9248 5.49537 TIMING: 39948500 CPU: 12233.5, 0.00968461/step Wall: 12233.5, 0.00968461/step, 27.0402 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39948500 1884.7375 10370.4926 6880.5408 75.8350 -81363.8463 734.3933 0.0000 0.0000 24483.8353 -36934.0120 311.1438 -61417.8473 -36758.4976 310.6077 -29.8367 -23.1024 349572.7368 19.5069 21.1264 PRESSURE: 39949000 -264.364 -92.9731 -116.485 -92.9731 -686.467 -86.4695 -116.485 -86.4695 430.561 GPRESSURE: 39949000 -146.299 -163.886 24.6994 -206.347 -653.253 -149.856 -157.54 139.855 316.217 PRESSAVG: 39949000 2.28608 -12.5658 73.1374 -12.5658 -37.3814 -33.8764 73.1374 -33.8764 0.721612 GPRESSAVG: 39949000 1.4152 -11.2316 73.5718 -14.7794 -36.39 -31.6226 73.4215 -31.3778 0.94907 TIMING: 39949000 CPU: 12238.4, 0.00967628/step Wall: 12238.4, 0.00967628/step, 27.0156 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39949000 1891.4867 10495.0035 6849.3885 83.1688 -81309.4532 579.9687 0.0000 0.0000 24491.1097 -36919.3273 311.2362 -61410.4371 -36745.6051 311.0835 -173.4232 -161.1115 350625.7114 -11.4579 -11.3419 PRESSURE: 39949500 141.627 -167.94 21.0297 -167.94 256.207 -85.7632 21.0297 -85.7632 385.162 GPRESSURE: 39949500 64.0446 -220.157 -15.446 94.6318 432.864 15.947 169.747 -32.1838 400.883 PRESSAVG: 39949500 12.1277 -32.9446 35.3484 -32.9446 -0.82846 3.58717 35.3484 3.58717 -11.2419 GPRESSAVG: 39949500 12.3652 -32.6524 36.6278 -33.5265 -1.31644 1.36179 35.8163 4.86411 -11.1426 TIMING: 39949500 CPU: 12243.3, 0.00979005/step Wall: 12243.3, 0.00979006/step, 27.3319 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39949500 1857.0558 10406.5571 6906.8171 81.8845 -81874.0280 847.8379 0.0000 0.0000 24477.9318 -37295.9438 311.0687 -61773.8757 -37110.7756 310.3095 260.9984 299.2638 350119.6771 0.0191 -0.0313 LDB: ============= START OF LOAD BALANCING ============== 12247.4 LDB: ============== END OF LOAD BALANCING =============== 12247.4 LDB: =============== DONE WITH MIGRATION ================ 12247.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12247.8 LDB: Largest compute 107 load 0.044149 is 13.4% of average load 0.329941 LDB: Average compute 0.012451 is 3.8% of average load 0.329941 LDB: TIME 12247.8 LOAD: AVG 0.329941 MAX 0.362448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12247.8 LOAD: AVG 0.329941 MAX 0.362448 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12247.8 LOAD: AVG 0.329941 MAX 0.349509 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12247.8 LDB: =============== DONE WITH MIGRATION ================ 12247.8 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 -181.23 -85.67 119.594 -85.67 -240.405 128.921 119.594 128.921 -487.906 GPRESSURE: 39950000 -284.471 -258.058 -72.6039 -99.6742 -199.938 11.6794 230.888 110.055 -337.509 PRESSAVG: 39950000 45.722 -18.3738 -27.2695 -18.3738 -80.3576 13.2431 -27.2695 13.2431 -38.1743 GPRESSAVG: 39950000 46.8867 -17.4611 -27.8277 -16.9958 -78.3801 11.9463 -27.3142 12.4365 -38.256 TIMING: 39950000 CPU: 12248.2, 0.00973823/step Wall: 12248.2, 0.00973823/step, 27.1859 hours remaining, 3884.511719 MB of memory 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 1971.8447 10356.5078 6862.1518 105.2088 -81276.8155 480.9333 0.0000 0.0000 24400.5379 -37099.6313 310.0852 -61500.1692 -36912.3384 310.8221 -303.1803 -273.9726 350960.4775 -24.2700 -23.2498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39950000 PRESSURE: 39950500 587.255 32.6599 181.953 32.6599 -137.146 256.597 181.953 256.597 273.833 GPRESSURE: 39950500 487.011 35.1528 233.861 -110.77 -12.1654 191.274 146.963 159.816 351.575 PRESSAVG: 39950500 27.4845 -21.4602 -23.85 -21.4602 -1.83334 -28.7757 -23.85 -28.7757 -5.61851 GPRESSAVG: 39950500 28.0675 -21.5682 -23.1628 -22.1782 -0.674569 -26.8622 -24.0202 -30.3451 -5.40944 TIMING: 39950500 CPU: 12253, 0.00963688/step Wall: 12253, 0.00963688/step, 26.9016 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39950500 1927.5555 10364.3178 6885.0868 85.2583 -81338.4373 533.5755 0.0000 0.0000 24471.0308 -37071.6125 310.9810 -61542.6433 -36910.1940 309.9220 241.3139 275.4736 350859.5246 6.6776 7.3278 PRESSURE: 39951000 -500.696 247.094 36.9882 247.094 -496.931 -125.462 36.9882 -125.462 -314.35 GPRESSURE: 39951000 -528.975 175.422 -21.5069 307.684 -560.087 -53.9331 196.509 -59.6821 -198.49 PRESSAVG: 39951000 37.874 5.34712 12.4818 5.34712 -53.838 -11.502 12.4818 -11.502 21.3966 GPRESSAVG: 39951000 39.4684 5.56767 12.694 7.29002 -54.1749 -14.4759 12.2901 -10.4278 20.7054 TIMING: 39951000 CPU: 12257.8, 0.00967532/step Wall: 12257.8, 0.00967532/step, 27.0076 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39951000 1928.1495 10439.7761 6855.8275 81.0870 -81497.5345 540.6915 0.0000 0.0000 24353.9206 -37298.0824 309.4928 -61652.0029 -37126.3946 310.0476 -437.3256 -429.1838 351409.8706 1.8109 1.9996 LDB: ============= START OF LOAD BALANCING ============== 12262.9 LDB: ============== END OF LOAD BALANCING =============== 12262.9 LDB: =============== DONE WITH MIGRATION ================ 12262.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12263.3 LDB: Largest compute 2465 load 0.041155 is 12.4% of average load 0.330679 LDB: Average compute 0.012472 is 3.8% of average load 0.330679 LDB: TIME 12263.3 LOAD: AVG 0.330679 MAX 0.362982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12263.3 LOAD: AVG 0.330679 MAX 0.362982 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12263.3 LOAD: AVG 0.330679 MAX 0.349984 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12263.3 LDB: =============== DONE WITH MIGRATION ================ 12263.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39951500 -307.687 11.0286 39.0479 11.0286 -309.788 203.583 39.0479 203.583 -106.115 GPRESSURE: 39951500 -300.291 10.195 25.5333 34.1805 -214.315 242.374 133.774 108.45 -29.5885 PRESSAVG: 39951500 26.2795 -15.6403 -21.1772 -15.6403 -9.02151 -19.5009 -21.1772 -19.5009 -26.8953 GPRESSAVG: 39951500 26.9451 -13.6552 -22.0798 -15.371 -10.3455 -18.2868 -19.0918 -21.2469 -27.3012 TIMING: 39951500 CPU: 12262.7, 0.00977195/step Wall: 12262.7, 0.00977195/step, 27.276 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39951500 1924.3601 10401.9777 6838.2290 95.6111 -81366.4231 586.2772 0.0000 0.0000 24187.4023 -37332.5657 307.3767 -61519.9680 -37150.5553 309.3098 -241.1969 -181.3981 350827.6915 -3.2124 -3.5672 PRESSURE: 39952000 824.586 -400.115 -206.518 -400.115 429.47 -81.0471 -206.518 -81.0471 499.386 GPRESSURE: 39952000 928.278 -340.509 -161.511 -413.321 411.336 -45.0321 -140.627 102.532 454.016 PRESSAVG: 39952000 28.866 -11.1517 -48.1829 -11.1517 -72.67 -38.4402 -48.1829 -38.4402 -10.8312 GPRESSAVG: 39952000 30.9328 -12.9059 -47.5063 -9.87827 -73.9414 -37.6971 -48.5106 -38.2204 -13.2614 TIMING: 39952000 CPU: 12267.6, 0.009748/step Wall: 12267.6, 0.009748/step, 27.2078 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39952000 1841.4204 10346.4094 6889.1139 91.9945 -81652.9989 695.3317 0.0000 0.0000 24267.5734 -37521.1556 308.3955 -61788.7290 -37348.7790 308.4112 584.4808 597.8769 348934.2324 -18.2117 -18.7567 PRESSURE: 39952500 -81.4884 697.527 188.96 697.527 551.633 -4.58667 188.96 -4.58667 -613.911 GPRESSURE: 39952500 -192.469 645.771 164.402 581.141 491.953 -80.224 136.183 -14.3734 -386.83 PRESSAVG: 39952500 55.7774 34.3911 -37.6652 34.3911 -56.0348 24.7734 -37.6652 24.7734 -23.3455 GPRESSAVG: 39952500 53.862 32.7703 -38.9096 33.3894 -56.5352 23.3126 -38.2923 23.7665 -23.1654 TIMING: 39952500 CPU: 12272.4, 0.00970556/step Wall: 12272.4, 0.00970556/step, 27.0879 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39952500 1943.3233 10439.0545 6890.7602 90.0127 -81119.3563 466.5635 0.0000 0.0000 24689.7724 -36599.8698 313.7608 -61289.6421 -36420.8861 311.4275 -47.9220 -29.1154 351289.2559 -7.8676 -8.6129 LDB: ============= START OF LOAD BALANCING ============== 12278.5 LDB: ============== END OF LOAD BALANCING =============== 12278.5 LDB: =============== DONE WITH MIGRATION ================ 12278.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12278.9 LDB: Largest compute 2465 load 0.046242 is 13.9% of average load 0.333284 LDB: Average compute 0.012511 is 3.8% of average load 0.333284 LDB: TIME 12278.9 LOAD: AVG 0.333284 MAX 0.361289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12278.9 LOAD: AVG 0.333284 MAX 0.361289 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12278.9 LOAD: AVG 0.333284 MAX 0.352849 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12278.9 LDB: =============== DONE WITH MIGRATION ================ 12278.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39953000 15.8101 236.063 180.766 236.063 59.1629 181.962 180.766 181.962 -158.115 GPRESSURE: 39953000 106.199 132.081 136.243 57.6751 11.7818 116.767 107.767 231.271 -133.378 PRESSAVG: 39953000 51.228 64.4251 14.0099 64.4251 -1.66604 -11.1355 14.0099 -11.1355 8.21323 GPRESSAVG: 39953000 51.8229 64.904 14.7014 64.4102 -2.91998 -12.023 15.187 -11.5997 9.11182 TIMING: 39953000 CPU: 12277.3, 0.00971073/step Wall: 12277.3, 0.00971074/step, 27.101 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39953000 1929.2886 10484.9115 6857.3017 89.8258 -81277.5327 450.1084 0.0000 0.0000 24787.5401 -36678.5567 315.0033 -61466.0968 -36504.9229 312.8829 -27.7139 -5.1323 349620.8987 19.2584 19.3382 PRESSURE: 39953500 122.337 164.396 -165.516 164.396 -385.417 -167.001 -165.516 -167.001 -70.6674 GPRESSURE: 39953500 47.946 -66.4349 -112.651 188.95 -310.139 -169.897 -227.601 -145.368 -23.8128 PRESSAVG: 39953500 99.4717 48.9874 14.194 48.9874 -31.3259 41.5327 14.194 41.5327 -13.7597 GPRESSAVG: 39953500 100.024 49.5782 13.8588 50.4373 -30.301 41.3433 14.803 40.5191 -14.459 TIMING: 39953500 CPU: 12282.1, 0.00958772/step Wall: 12282.1, 0.00958772/step, 26.7564 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39953500 1927.5378 10436.1220 6824.9100 89.9465 -80995.6458 275.3944 0.0000 0.0000 24545.2989 -36896.4362 311.9249 -61441.7351 -36717.8120 311.8067 -111.2491 -95.3352 350032.8791 18.1287 18.4212 PRESSURE: 39954000 208.417 222.827 -155.856 222.827 76.0905 -376.164 -155.856 -376.164 171.838 GPRESSURE: 39954000 150.693 290.47 -342.863 189.293 141.782 -356.631 -174.925 -349.614 216.82 PRESSAVG: 39954000 10.7653 61.4068 4.25489 61.4068 -60.7523 -28.9866 4.25489 -28.9866 -4.44287 GPRESSAVG: 39954000 11.0152 61.0531 4.69015 59.5111 -63.1763 -29.0909 3.70052 -29.9026 -4.10684 TIMING: 39954000 CPU: 12286.9, 0.0097119/step Wall: 12286.9, 0.0097119/step, 27.1016 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39954000 1900.9023 10466.2331 6853.1714 105.1290 -81247.2083 491.1311 0.0000 0.0000 24328.2861 -37102.3554 309.1670 -61430.6415 -36932.4030 309.3699 152.1153 169.7654 350371.1746 -18.1433 -18.7560 PRESSURE: 39954500 -46.8014 263.74 145.205 263.74 -218.177 -206.861 145.205 -206.861 373.56 GPRESSURE: 39954500 -44.3874 129.148 199.152 250.537 -125.321 -158.368 -7.99738 -46.9595 328.098 PRESSAVG: 39954500 -65.6374 1.9828 -6.90841 1.9828 41.4364 28.5013 -6.90841 28.5013 -17.8833 GPRESSAVG: 39954500 -65.213 1.47831 -5.96955 2.52259 42.851 28.9086 -7.62514 29.6924 -18.0185 TIMING: 39954500 CPU: 12291.8, 0.00966476/step Wall: 12291.8, 0.00966476/step, 26.9687 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39954500 1893.6268 10462.2798 6859.9062 90.1213 -80901.6048 416.7609 0.0000 0.0000 24164.4888 -37014.4209 307.0855 -61178.9097 -36832.9802 310.5245 36.1940 52.7963 350608.0107 -14.0281 -13.4602 LDB: ============= START OF LOAD BALANCING ============== 12293.9 LDB: ============== END OF LOAD BALANCING =============== 12293.9 LDB: =============== DONE WITH MIGRATION ================ 12293.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12294.3 LDB: Largest compute 2465 load 0.042994 is 13.0% of average load 0.330248 LDB: Average compute 0.012504 is 3.8% of average load 0.330248 LDB: TIME 12294.3 LOAD: AVG 0.330248 MAX 0.362844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12294.3 LOAD: AVG 0.330248 MAX 0.362844 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12294.3 LOAD: AVG 0.330248 MAX 0.349673 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12294.3 LDB: =============== DONE WITH MIGRATION ================ 12294.3 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 112.954 3.28142 -82.648 3.28142 -249.606 -213.638 -82.648 -213.638 124.526 GPRESSURE: 39955000 136.29 86.8038 14.0782 27.0381 -234.998 -207.49 -148.281 -67.0754 217.3 PRESSAVG: 39955000 60.3364 19.7375 -0.611638 19.7375 -7.57895 -45.7201 -0.611639 -45.7201 15.44 GPRESSAVG: 39955000 59.6226 21.2824 -0.676945 18.3344 -8.74255 -47.2271 -0.665851 -46.1299 17.1985 TIMING: 39955000 CPU: 12296.6, 0.00972842/step Wall: 12296.6, 0.00972842/step, 27.145 hours remaining, 3884.511719 MB of memory 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 1899.1965 10463.9218 6839.7359 84.2944 -81569.3389 607.3597 0.0000 0.0000 24432.8852 -37241.9454 310.4963 -61674.8306 -37058.2189 309.9045 -4.0420 39.5307 349783.6437 22.7325 22.6928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39955000 PRESSURE: 39955500 394.005 113.347 233.744 113.347 550.545 -35.0008 233.744 -35.0008 -664.896 GPRESSURE: 39955500 293.537 179.578 118.052 58.7945 457.583 -57.0789 233.515 83.2235 -447.193 PRESSAVG: 39955500 6.3461 -29.4435 -2.46112 -29.4435 31.4426 24.3151 -2.46112 24.3151 -8.03468 GPRESSAVG: 39955500 7.35228 -30.1919 -4.63672 -30.0777 33.2819 27.1243 -2.56126 25.6481 -8.89193 TIMING: 39955500 CPU: 12301.4, 0.0096267/step Wall: 12301.4, 0.0096267/step, 26.8598 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39955500 1927.9594 10411.4579 6913.9937 82.6057 -81212.4533 498.4334 0.0000 0.0000 24097.3309 -37280.6723 306.2320 -61378.0032 -37103.5026 309.4788 93.2180 101.3088 351624.4560 9.9180 10.5808 PRESSURE: 39956000 142.245 129.321 124.248 129.321 -1.52977 26.1127 124.248 26.1127 -392.873 GPRESSURE: 39956000 124.883 143.254 123.732 261.204 64.8281 5.523 155.999 156.824 -364.086 PRESSAVG: 39956000 51.23 36.0721 -18.9723 36.0721 12.3215 -13.7998 -18.9723 -13.7998 -3.93903 GPRESSAVG: 39956000 52.2537 38.1552 -17.4879 35.5346 11.4869 -14.9172 -19.9707 -13.8312 -3.94432 TIMING: 39956000 CPU: 12306.3, 0.00969561/step Wall: 12306.3, 0.00969561/step, 27.0508 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39956000 1912.6235 10318.6139 6890.3691 93.7810 -81349.7034 595.1864 0.0000 0.0000 24277.0907 -37262.0389 308.5164 -61539.1296 -37097.0687 309.5039 -84.0523 -58.1252 349802.9900 19.8708 19.9321 LDB: ============= START OF LOAD BALANCING ============== 12309.4 LDB: ============== END OF LOAD BALANCING =============== 12309.4 LDB: =============== DONE WITH MIGRATION ================ 12309.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12309.8 LDB: Largest compute 2557 load 0.043607 is 13.2% of average load 0.331478 LDB: Average compute 0.012528 is 3.8% of average load 0.331478 LDB: TIME 12309.8 LOAD: AVG 0.331478 MAX 0.353709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12309.8 LOAD: AVG 0.331478 MAX 0.353709 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12309.8 LOAD: AVG 0.331478 MAX 0.351113 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12309.8 LDB: =============== DONE WITH MIGRATION ================ 12309.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39956500 339.694 -53.9658 -174.858 -53.9658 -22.5255 135.927 -174.858 135.927 255.219 GPRESSURE: 39956500 476.164 -159.432 -197.507 17.1351 44.6434 83.3558 -226.344 100.421 116.257 PRESSAVG: 39956500 29.6926 18.4768 1.12391 18.4768 -30.7026 1.76496 1.12391 1.76496 13.9409 GPRESSAVG: 39956500 30.544 18.7345 0.14681 19.1656 -32.2255 1.96376 3.26287 2.65674 12.5791 TIMING: 39956500 CPU: 12311.2, 0.00974866/step Wall: 12311.2, 0.00974866/step, 27.1974 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39956500 1955.7097 10472.5602 6850.8633 96.7559 -81296.1398 535.4860 0.0000 0.0000 24393.9075 -36990.8573 310.0010 -61384.7648 -36819.9941 310.4078 190.7956 212.3548 348856.7421 4.3103 3.6326 PRESSURE: 39957000 -30.9555 22.4746 -282.2 22.4746 -278.704 84.8692 -282.2 84.8692 40.3164 GPRESSURE: 39957000 -274.912 -190.533 -229.803 -100.312 -73.6412 -109.476 -404.488 68.9552 146.208 PRESSAVG: 39957000 68.7487 -34.8114 5.96135 -34.8114 -48.1746 35.2391 5.96135 35.2391 33.5294 GPRESSAVG: 39957000 67.6763 -35.9722 5.5712 -34.3947 -48.4373 37.4046 5.02225 34.1797 34.2694 TIMING: 39957000 CPU: 12316, 0.00965708/step Wall: 12316, 0.00965708/step, 26.9406 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39957000 1939.4943 10461.5641 6861.3424 88.2476 -81260.0782 500.4382 0.0000 0.0000 24479.4412 -36929.5504 311.0879 -61408.9916 -36748.7357 311.1858 -89.7809 -67.4483 352261.9843 18.0345 17.8361 PRESSURE: 39957500 -377.221 -65.1427 102.996 -65.1427 -29.495 268.912 102.996 268.912 -182.397 GPRESSURE: 39957500 -354.188 -102.319 92.0526 -102.253 69.0424 60.0644 97.0754 253.251 -244.017 PRESSAVG: 39957500 8.27763 13.9395 -0.89594 13.9395 -44.8729 34.7437 -0.89594 34.7437 -6.28674 GPRESSAVG: 39957500 7.99648 13.8462 0.53673 14.2113 -43.7207 34.989 -0.476912 35.4345 -9.03307 TIMING: 39957500 CPU: 12320.8, 0.00963724/step Wall: 12320.8, 0.00963725/step, 26.8839 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39957500 1908.5873 10456.6925 6865.7720 68.7843 -81441.2729 608.7229 0.0000 0.0000 24381.2468 -37151.4671 309.8401 -61532.7139 -36983.2134 311.4058 -196.3707 -176.3875 350232.8887 -14.2940 -14.9191 LDB: ============= START OF LOAD BALANCING ============== 12324.9 LDB: ============== END OF LOAD BALANCING =============== 12324.9 LDB: =============== DONE WITH MIGRATION ================ 12324.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12325.3 LDB: Largest compute 2465 load 0.046503 is 14.1% of average load 0.329600 LDB: Average compute 0.012512 is 3.8% of average load 0.329600 LDB: TIME 12325.3 LOAD: AVG 0.3296 MAX 0.35398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12325.3 LOAD: AVG 0.3296 MAX 0.35398 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12325.3 LOAD: AVG 0.3296 MAX 0.348904 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12325.3 LDB: =============== DONE WITH MIGRATION ================ 12325.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39958000 267.026 -190.113 -182.217 -190.113 243.077 182.263 -182.217 182.263 -229.787 GPRESSURE: 39958000 241.058 -198.253 -133.536 -100.242 265.81 280.996 -181.689 125.111 -136.635 PRESSAVG: 39958000 36.5344 -17.4284 -20.0398 -17.4284 -5.11492 68.5644 -20.0398 68.5644 -27.0043 GPRESSAVG: 39958000 36.1872 -17.2177 -18.6385 -18.7249 -5.55773 69.6869 -22.1722 66.9358 -27.7749 TIMING: 39958000 CPU: 12325.6, 0.00967574/step Wall: 12325.6, 0.00967574/step, 26.99 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39958000 1924.8590 10468.3720 6792.5924 89.9339 -81593.6035 752.6532 0.0000 0.0000 24499.1798 -37066.0131 311.3388 -61565.1929 -36888.0468 311.2861 93.4388 123.4109 349671.0611 1.4717 0.9515 PRESSURE: 39958500 -529.806 -100.539 -371.714 -100.539 -218.327 40.2001 -371.714 40.2001 205.006 GPRESSURE: 39958500 -354.223 -232.161 -294.156 38.6897 -253.936 222.818 -454.905 186.461 196.758 PRESSAVG: 39958500 -11.2444 12.6189 -58.6883 12.6189 16.8138 11.7561 -58.6883 11.7561 -5.46045 GPRESSAVG: 39958500 -10.9249 11.0515 -59.6136 13.879 16.686 13.4594 -58.5732 10.8692 -4.0663 TIMING: 39958500 CPU: 12330.5, 0.00971461/step Wall: 12330.5, 0.00971461/step, 27.097 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39958500 1941.3061 10519.8554 6849.6915 104.2760 -81080.4048 387.2314 0.0000 0.0000 24342.8322 -36935.2121 309.3519 -61278.0444 -36763.2543 311.0886 -181.0425 -137.1332 349626.1472 0.0363 0.5650 PRESSURE: 39959000 -419.042 -30.2916 -319.815 -30.2916 -542.191 -443.853 -319.815 -443.853 -68.5721 GPRESSURE: 39959000 -518.219 69.4911 -323.238 97.6197 -600.648 -555.371 -348.167 -127.611 71.8032 PRESSAVG: 39959000 -26.6602 15.9222 -27.8003 15.9222 -16.6792 -12.4444 -27.8003 -12.4444 6.93355 GPRESSAVG: 39959000 -26.3122 17.4182 -30.6019 16.6664 -18.2266 -14.1828 -30.2261 -11.5551 7.87831 TIMING: 39959000 CPU: 12335.3, 0.00962087/step Wall: 12335.3, 0.00962088/step, 26.8342 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39959000 1910.4445 10493.9892 6816.5653 81.1498 -81609.5658 460.0054 0.0000 0.0000 24440.0886 -37407.3231 310.5878 -61847.4117 -37229.6091 310.0572 -343.2684 -349.0212 349914.9246 -12.1353 -12.2202 LDB: ============= START OF LOAD BALANCING ============== 12340.4 LDB: ============== END OF LOAD BALANCING =============== 12340.4 LDB: =============== DONE WITH MIGRATION ================ 12340.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12340.8 LDB: Largest compute 2465 load 0.043188 is 13.0% of average load 0.330963 LDB: Average compute 0.012474 is 3.8% of average load 0.330963 LDB: TIME 12340.8 LOAD: AVG 0.330963 MAX 0.351584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3884.51 MB LDB: TIME 12340.8 LOAD: AVG 0.330963 MAX 0.351584 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: TIME 12340.8 LOAD: AVG 0.330963 MAX 0.350626 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3884.51 MB LDB: ============== END OF LOAD BALANCING =============== 12340.8 LDB: =============== DONE WITH MIGRATION ================ 12340.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39959500 -64.1712 92.1606 388.185 92.1606 -304.155 -248.417 388.185 -248.417 -25.1876 GPRESSURE: 39959500 -56.7765 48.4466 449.525 136.524 -217.936 -404.184 220.779 -51.3455 -68.6081 PRESSAVG: 39959500 48.3291 15.57 -4.10217 15.57 -35.8607 -18.8266 -4.10217 -18.8266 30.7122 GPRESSAVG: 39959500 47.7972 13.8054 -7.69912 17.4265 -36.8475 -19.3175 -3.53911 -20.4597 31.1866 TIMING: 39959500 CPU: 12340.2, 0.00971534/step Wall: 12340.2, 0.00971533/step, 27.0963 hours remaining, 3884.511719 MB of memory in use. ENERGY: 39959500 1870.5802 10572.4543 6883.1991 84.0434 -81598.5784 524.3558 0.0000 0.0000 24291.5495 -37372.3963 308.7002 -61663.9458 -37198.0113 309.4307 -131.1713 -114.4402 350647.4538 14.3935 14.0454 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: 39960000 356.996 -301.538 -213.156 -301.538 -19.8542 -488.616 -213.156 -488.616 84.4228 GPRESSURE: 39960000 358.352 -220.77 -247.673 -285.444 -61.9998 -544.475 -240.765 -358.246 87.9955 PRESSAVG: 39960000 111.967 -23.3379 17.4401 -23.3379 -77.0767 -12.4222 17.4401 -12.4222 -7.17667 GPRESSAVG: 39960000 110.951 -22.8839 18.4411 -22.3354 -77.4793 -13.459 14.379 -11.0408 -7.75562 TIMING: 39960000 CPU: 12345.1, 0.00977084/step Wall: 12345.1, 0.00977084/step, 27.2498 hours remaining, 3890.511719 MB of memory 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 1882.7198 10503.3033 6846.5805 97.1275 -81795.9065 766.4167 0.0000 0.0000 24429.9275 -37269.8312 310.4587 -61699.7587 -37088.8000 309.5980 140.5216 128.1160 348872.6714 9.2379 8.5719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39960000 PRESSURE: 39960500 377.867 54.4321 -291.799 54.4321 48.6682 -160.983 -291.799 -160.983 68.5868 GPRESSURE: 39960500 346.654 -64.4286 -317.034 -12.9359 160.02 -205.186 -239.733 -129.481 70.8037 PRESSAVG: 39960500 46.064 -49.0995 4.90352 -49.0995 -80.8557 -19.5418 4.90352 -19.5418 -6.26875 GPRESSAVG: 39960500 44.3944 -49.1797 3.34052 -49.6226 -82.133 -19.6912 7.63272 -19.5336 -6.24219 TIMING: 39960500 CPU: 12349.9, 0.00971677/step Wall: 12349.9, 0.00971677/step, 27.0976 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39960500 1888.8903 10460.5934 6893.3394 83.0986 -81415.9578 585.6247 0.0000 0.0000 24252.9751 -37251.4363 308.2100 -61504.4115 -37065.0888 310.5419 165.0407 192.4925 350255.1215 -13.6868 -14.6602 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 2465 load 0.043514 is 13.1% of average load 0.331956 LDB: Average compute 0.012473 is 3.8% of average load 0.331956 LDB: TIME 12356.4 LOAD: AVG 0.331956 MAX 0.365996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12356.4 LOAD: AVG 0.331956 MAX 0.365996 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12356.4 LOAD: AVG 0.331956 MAX 0.351157 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12356.4 LDB: =============== DONE WITH MIGRATION ================ 12356.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39961000 106.093 -11.6739 101.811 -11.6739 -430.965 375.103 101.811 375.103 -11.3206 GPRESSURE: 39961000 88.8656 -1.24016 80.3332 248.103 -427.305 235.884 -82.1695 277.991 48.5548 PRESSAVG: 39961000 -14.1008 2.71642 -1.54982 2.71642 -12.2836 -6.48793 -1.54982 -6.48793 17.4636 GPRESSAVG: 39961000 -14.0132 3.392 -1.54341 3.98746 -12.6447 -5.83279 -1.81222 -6.54836 18.0231 TIMING: 39961000 CPU: 12354.8, 0.00974496/step Wall: 12354.8, 0.00974496/step, 27.1749 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39961000 1953.1294 10381.2444 6886.1141 91.4711 -81405.1805 587.5059 0.0000 0.0000 24473.7098 -37032.0058 311.0151 -61505.7156 -36861.1165 309.8833 -112.0643 -96.6282 349679.9314 -2.9736 -2.8783 PRESSURE: 39961500 -136.868 130.696 -88.5028 130.696 66.3467 242.382 -88.5028 242.382 -210.543 GPRESSURE: 39961500 -114.275 245.119 -95.1248 119.019 82.115 283.344 29.7783 268.816 -199.763 PRESSAVG: 39961500 -16.563 -27.5566 28.0964 -27.5566 -16.0793 4.4353 28.0964 4.4353 -2.72311 GPRESSAVG: 39961500 -17.1346 -27.7665 28.6123 -27.8145 -16.6557 5.77678 30.4575 4.16586 -3.18085 TIMING: 39961500 CPU: 12359.6, 0.00966451/step Wall: 12359.6, 0.00966451/step, 26.9492 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39961500 1895.3650 10427.3173 6846.9961 83.0465 -81417.1133 593.9554 0.0000 0.0000 24300.7597 -37269.6733 308.8172 -61570.4330 -37099.3437 309.8468 -93.6881 -77.3079 351076.7191 -11.7885 -12.3237 PRESSURE: 39962000 -1.67306 145.141 -407.464 145.141 -363.309 -130.844 -407.464 -130.844 480.764 GPRESSURE: 39962000 19.9198 -74.016 -223.163 149.756 -176.811 -81.0283 -269.165 -55.0582 344.109 PRESSAVG: 39962000 23.9667 22.4607 6.87621 22.4607 75.7296 6.39282 6.87621 6.39282 -13.2135 GPRESSAVG: 39962000 21.7884 20.4771 9.57016 22.3747 75.2704 3.79337 6.04227 5.67289 -13.2063 TIMING: 39962000 CPU: 12364.5, 0.00970788/step Wall: 12364.5, 0.00970788/step, 27.0688 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39962000 1933.2030 10526.7605 6902.5960 89.5325 -81699.7544 678.2694 0.0000 0.0000 24257.4224 -37311.9707 308.2665 -61569.3931 -37139.0596 309.5211 38.5938 62.4059 349488.7086 28.8276 27.9508 PRESSURE: 39962500 -3.30366 488.248 -297.512 488.248 -100.868 66.3228 -297.512 66.3228 221.358 GPRESSURE: 39962500 120.751 356.273 -387.729 544.758 -177.183 -98.8645 -340.86 100.02 225.308 PRESSAVG: 39962500 -46.6339 28.1046 -2.05432 28.1046 8.05797 47.1813 -2.05432 47.1813 22.4879 GPRESSAVG: 39962500 -45.4903 27.9104 -1.62913 30.641 7.5897 44.6119 -0.323859 47.101 23.7441 TIMING: 39962500 CPU: 12369.3, 0.00969235/step Wall: 12369.3, 0.00969235/step, 27.0241 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39962500 1934.1560 10399.0058 6813.5696 87.5797 -81560.2019 700.6208 0.0000 0.0000 24297.1414 -37328.1286 308.7712 -61625.2700 -37151.9928 309.0591 39.0622 56.2921 350196.6322 -5.3627 -4.7188 LDB: ============= START OF LOAD BALANCING ============== 12371.5 LDB: ============== END OF LOAD BALANCING =============== 12371.5 LDB: =============== DONE WITH MIGRATION ================ 12371.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12371.9 LDB: Largest compute 2465 load 0.046843 is 14.2% of average load 0.330937 LDB: Average compute 0.012475 is 3.8% of average load 0.330937 LDB: TIME 12371.9 LOAD: AVG 0.330937 MAX 0.368023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12371.9 LOAD: AVG 0.330937 MAX 0.368023 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12371.9 LOAD: AVG 0.330937 MAX 0.349381 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12371.9 LDB: =============== DONE WITH MIGRATION ================ 12371.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39963000 -32.92 360.992 314.44 360.992 250.301 250.797 314.44 250.797 376.568 GPRESSURE: 39963000 111.958 330.519 192.974 240.235 197.764 184.87 396.197 275.147 344.412 PRESSAVG: 39963000 -16.9198 17.0472 33.8319 17.0472 -23.7287 11.4345 33.8319 11.4345 -1.88245 GPRESSAVG: 39963000 -16.245 18.0017 34.1397 15.5844 -24.2641 9.77324 35.2558 12.7301 -0.302681 TIMING: 39963000 CPU: 12374.2, 0.00973789/step Wall: 12374.2, 0.00973789/step, 27.1498 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39963000 1880.8094 10497.6722 6842.6182 85.3730 -81920.9444 773.4850 0.0000 0.0000 24472.0597 -37368.9270 310.9941 -61840.9867 -37188.5936 308.7586 197.9830 218.0447 348566.0637 -14.1770 -13.6039 PRESSURE: 39963500 376.363 -82.6504 -152.262 -82.6504 349.559 135.635 -152.262 135.635 593.038 GPRESSURE: 39963500 290.179 6.00117 -70.7511 44.4099 421.908 121.027 -55.2814 111.656 610.6 PRESSAVG: 39963500 -54.3011 3.53136 30.888 3.53136 27.5729 -58.6448 30.888 -58.6448 4.75168 GPRESSAVG: 39963500 -54.3433 3.69601 30.0692 2.38878 26.7545 -57.0916 30.6042 -58.9387 4.74047 TIMING: 39963500 CPU: 12379.1, 0.00979082/step Wall: 12379.1, 0.00979082/step, 27.296 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39963500 1889.0291 10362.4407 6818.6587 79.2825 -81535.0725 585.9374 0.0000 0.0000 24390.7758 -37408.9484 309.9612 -61799.7242 -37231.8998 308.7652 439.6532 440.8961 349524.5001 -7.3255 -7.6161 PRESSURE: 39964000 -115.087 21.9594 226.159 21.9594 -335.711 -297.472 226.159 -297.472 -173.469 GPRESSURE: 39964000 -46.9516 -24.9552 39.0073 57.0681 -255.205 -525.791 120.8 -364.05 -288.917 PRESSAVG: 39964000 26.5975 -12.8618 40.7358 -12.8618 -81.2604 30.9887 40.7358 30.9887 18.6653 GPRESSAVG: 39964000 26.8459 -12.95 41.5035 -13.4018 -79.6201 28.8406 42.9205 30.2939 16.6592 TIMING: 39964000 CPU: 12383.9, 0.00967458/step Wall: 12383.9, 0.00967458/step, 26.9706 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39964000 1935.5869 10301.9446 6923.4652 94.5533 -81239.9591 492.9510 0.0000 0.0000 24350.2818 -37141.1763 309.4465 -61491.4581 -36965.4739 309.4578 -208.0892 -197.0244 349855.5846 -11.9992 -12.0383 LDB: ============= START OF LOAD BALANCING ============== 12387.1 LDB: ============== END OF LOAD BALANCING =============== 12387.1 LDB: =============== DONE WITH MIGRATION ================ 12387.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12387.5 LDB: Largest compute 2465 load 0.044452 is 13.4% of average load 0.331352 LDB: Average compute 0.012490 is 3.8% of average load 0.331352 LDB: TIME 12387.5 LOAD: AVG 0.331352 MAX 0.355463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12387.5 LOAD: AVG 0.331352 MAX 0.355463 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12387.5 LOAD: AVG 0.331352 MAX 0.35075 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12387.5 LDB: =============== DONE WITH MIGRATION ================ 12387.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39964500 34.9804 -16.7008 -122.976 -16.7008 574.604 61.1365 -122.976 61.1365 -121.992 GPRESSURE: 39964500 21.9376 -0.527544 -210.104 -15.5096 570.02 131.308 -267.854 287.542 25.767 PRESSAVG: 39964500 38.9658 0.682247 87.2332 0.682247 -28.3339 -13.1532 87.2332 -13.1532 -5.70282 GPRESSAVG: 39964500 38.7554 -1.62368 87.0475 -1.74572 -29.7871 -12.6688 86.3243 -14.4644 -5.61025 TIMING: 39964500 CPU: 12388.8, 0.00967566/step Wall: 12388.8, 0.00967566/step, 26.9723 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39964500 1883.1394 10386.6121 6846.1303 94.5782 -81564.8999 844.9508 0.0000 0.0000 24414.4728 -37095.0163 310.2623 -61509.4891 -36913.1401 309.2096 162.5305 205.9082 351059.7371 1.6430 1.1193 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 105.92 -132.602 -189.648 -132.602 117.27 -165.927 -189.648 -165.927 -58.8911 GPRESSURE: 39965000 150.047 42.1343 -177.716 -155.611 125.461 -262.925 -292.262 -162.43 -88.7915 PRESSAVG: 39965000 40.2396 -17.5976 34.2584 -17.5976 -50.1466 13.7405 34.2584 13.7405 -8.71517 GPRESSAVG: 39965000 40.0498 -17.9731 34.695 -17.6865 -49.7562 16.0658 34.3983 14.8008 -6.86689 TIMING: 39965000 CPU: 12393.6, 0.00969848/step Wall: 12393.6, 0.00969848/step, 27.0345 hours remaining, 3890.511719 MB of memory 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 1931.6198 10451.9227 6824.7619 94.9022 -81345.8601 608.0163 0.0000 0.0000 24305.7542 -37128.8828 308.8807 -61434.6371 -36953.4800 310.1432 54.7663 62.2390 351715.5946 -6.2074 -5.5244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39965000 PRESSURE: 39965500 -153.176 39.1245 -15.2356 39.1245 -362.405 49.5581 -15.2356 49.5581 60.8458 GPRESSURE: 39965500 -153.926 41.0243 -27.4502 -271.926 -301.878 13.1476 -33.9385 -29.6303 -1.18105 PRESSAVG: 39965500 39.6543 -13.1107 -27.4268 -13.1107 18.5594 -17.6199 -27.4268 -17.6199 27.3408 GPRESSAVG: 39965500 39.3842 -14.6176 -27.6499 -12.5014 20.3707 -17.4065 -23.9355 -17.2292 25.3399 TIMING: 39965500 CPU: 12398.4, 0.00968189/step Wall: 12398.4, 0.00968189/step, 26.9869 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39965500 1851.6386 10505.9550 6832.3299 103.7370 -81203.8692 418.3687 0.0000 0.0000 24360.9999 -37130.8400 309.5828 -61491.8399 -36945.3403 310.6911 -151.5783 -152.3281 351990.8982 28.5181 28.3649 LDB: ============= START OF LOAD BALANCING ============== 12402.6 LDB: ============== END OF LOAD BALANCING =============== 12402.6 LDB: =============== DONE WITH MIGRATION ================ 12402.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12403 LDB: Largest compute 2465 load 0.046085 is 14.0% of average load 0.330154 LDB: Average compute 0.012486 is 3.8% of average load 0.330154 LDB: TIME 12403 LOAD: AVG 0.330154 MAX 0.357411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12403 LOAD: AVG 0.330154 MAX 0.357411 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12403 LOAD: AVG 0.330154 MAX 0.348144 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12403 LDB: =============== DONE WITH MIGRATION ================ 12403 Info: useSync: 1 useProxySync: 0 PRESSURE: 39966000 206.198 110.808 -112.545 110.808 136.498 -320.928 -112.545 -320.928 -1.9913 GPRESSURE: 39966000 281.44 232.78 -82 4.75697 163.719 -403.572 -27.9043 -340.501 4.66111 PRESSAVG: 39966000 27.5764 75.8049 22.7635 75.8049 26.8039 4.04878 22.7635 4.04878 7.2077 GPRESSAVG: 39966000 28.3541 77.045 22.4441 78.09 26.3552 5.22915 21.3865 4.55179 7.38034 TIMING: 39966000 CPU: 12403.3, 0.00976782/step Wall: 12403.3, 0.00976782/step, 27.2251 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39966000 1894.7394 10398.8857 6856.4593 88.0184 -81523.7163 668.8801 0.0000 0.0000 24644.0436 -36972.6898 313.1797 -61616.7334 -36795.1039 310.4049 113.5680 149.9400 351111.8841 20.5293 20.6965 PRESSURE: 39966500 -381.599 64.3473 -120.756 64.3473 142.526 -25.0117 -120.756 -25.0117 -48.2856 GPRESSURE: 39966500 -337.422 102.736 -53.0117 -95.4246 187.469 147.365 4.9222 12.7477 -74.6855 PRESSAVG: 39966500 -32.9271 23.8225 44.1926 23.8225 -6.94566 -39.2817 44.1926 -39.2817 -9.16096 GPRESSAVG: 39966500 -33.7614 25.2268 46.1376 23.4577 -5.2121 -38.0299 42.3932 -41.1325 -10.7639 TIMING: 39966500 CPU: 12408.2, 0.00971932/step Wall: 12408.2, 0.00971933/step, 27.0886 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39966500 1945.4652 10287.5499 6856.7975 84.8716 -81455.1575 641.8183 0.0000 0.0000 24364.2091 -37274.4459 309.6235 -61638.6549 -37101.7790 310.4477 -95.7864 -74.8794 349820.7742 -16.3446 -16.5791 PRESSURE: 39967000 149.682 -71.9804 115.412 -71.9804 113.435 -272.015 115.412 -272.015 399.593 GPRESSURE: 39967000 152.838 -146.752 110.302 -149.882 -27.3068 -299.741 -101.327 -139.492 544.204 PRESSAVG: 39967000 49.7091 3.70655 2.042 3.70655 -68.749 -96.4649 2.042 -96.4649 12.0998 GPRESSAVG: 39967000 49.8794 3.16985 1.31626 3.72651 -68.1723 -95.6573 1.86579 -95.4162 12.9895 TIMING: 39967000 CPU: 12413.1, 0.00973639/step Wall: 12413.1, 0.00973639/step, 27.1348 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39967000 1878.1737 10418.7791 6829.4566 90.9857 -81596.7800 631.6404 0.0000 0.0000 24490.1648 -37257.5797 311.2242 -61747.7446 -37084.0204 310.2316 220.9036 223.2450 348213.9366 -2.3134 -1.7678 LDB: ============= START OF LOAD BALANCING ============== 12418.2 LDB: ============== END OF LOAD BALANCING =============== 12418.2 LDB: =============== DONE WITH MIGRATION ================ 12418.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12418.6 LDB: Largest compute 188 load 0.040897 is 12.4% of average load 0.330003 LDB: Average compute 0.012469 is 3.8% of average load 0.330003 LDB: TIME 12418.6 LOAD: AVG 0.330003 MAX 0.352766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12418.6 LOAD: AVG 0.330003 MAX 0.352766 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12418.6 LOAD: AVG 0.330003 MAX 0.349529 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12418.6 LDB: =============== DONE WITH MIGRATION ================ 12418.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39967500 249.757 76.4015 -38.4821 76.4015 -16.1168 -405.419 -38.4821 -405.419 512.7 GPRESSURE: 39967500 317.458 78.8704 59.656 -11.5302 151.375 -273.84 228.961 -323.4 304.314 PRESSAVG: 39967500 77.8791 -12.2837 22.0785 -12.2837 18.3566 -71.6045 22.0785 -71.6045 4.68836 GPRESSAVG: 39967500 76.6831 -11.9282 23.2888 -11.4725 17.3396 -73.1859 22.7003 -71.7567 5.56997 TIMING: 39967500 CPU: 12417.9, 0.00974669/step Wall: 12417.9, 0.00974669/step, 27.1621 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39967500 1948.6710 10346.0102 6826.6179 82.4895 -81917.5834 797.7791 0.0000 0.0000 24522.5025 -37393.5132 311.6352 -61916.0156 -37209.4789 309.3890 248.7800 257.7157 348485.5278 33.6414 33.1975 PRESSURE: 39968000 144.521 -4.20458 -181.158 -4.20458 -115.498 -33.6711 -181.158 -33.6711 -163.646 GPRESSURE: 39968000 118.102 -7.86014 -63.6901 104.98 -24.336 62.0651 -16.3893 -303.042 -168.881 PRESSAVG: 39968000 45.6326 -8.57172 -20.3838 -8.57172 -32.8602 -74.521 -20.3838 -74.521 -16.7426 GPRESSAVG: 39968000 47.2473 -8.47493 -19.4345 -8.20896 -33.6961 -76.2145 -21.1802 -77.0089 -14.2223 TIMING: 39968000 CPU: 12422.8, 0.0097747/step Wall: 12422.8, 0.0097747/step, 27.2388 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39968000 1884.0847 10426.6202 6930.1032 89.3092 -81353.4820 585.8699 0.0000 0.0000 24451.9537 -36985.5411 310.7386 -61437.4947 -36808.0434 310.4265 -44.8746 -25.0383 349169.1047 -1.3234 -0.2237 PRESSURE: 39968500 321.156 -161.701 -117.501 -161.701 -150.19 -265.66 -117.501 -265.66 33.048 GPRESSURE: 39968500 118.898 -100.24 -274.545 43.3913 34.6298 -199.23 51.4619 -330.925 58.865 PRESSAVG: 39968500 35.1747 6.61862 19.6879 6.61862 -1.17331 -67.2802 19.6879 -67.2802 24.016 GPRESSAVG: 39968500 34.9848 6.08243 19.3831 8.96359 -1.38488 -66.1148 19.3724 -67.6034 23.4691 TIMING: 39968500 CPU: 12427.7, 0.00976663/step Wall: 12427.7, 0.00976663/step, 27.215 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39968500 1901.9176 10539.4757 6810.6521 95.4911 -81572.4930 619.9759 0.0000 0.0000 24311.1382 -37293.8425 308.9491 -61604.9807 -37126.9757 309.7218 68.0047 70.7978 349467.6754 19.3391 19.0230 LDB: ============= START OF LOAD BALANCING ============== 12433.8 LDB: ============== END OF LOAD BALANCING =============== 12433.8 LDB: =============== DONE WITH MIGRATION ================ 12433.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12434.2 LDB: Largest compute 2465 load 0.046394 is 14.0% of average load 0.332034 LDB: Average compute 0.012509 is 3.8% of average load 0.332034 LDB: TIME 12434.2 LOAD: AVG 0.332034 MAX 0.357543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12434.2 LOAD: AVG 0.332034 MAX 0.357543 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12434.2 LOAD: AVG 0.332034 MAX 0.351537 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12434.2 LDB: =============== DONE WITH MIGRATION ================ 12434.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 39969000 -869.764 162.818 56.3627 162.818 -314.021 196.912 56.3627 196.912 -596.114 GPRESSURE: 39969000 -836.391 45.7794 18.0029 292.468 -375.391 -41.2011 152.727 253.867 -521.394 PRESSAVG: 39969000 64.8854 -9.27869 64.5754 -9.27869 -55.7784 2.25764 64.5754 2.25764 29.1896 GPRESSAVG: 39969000 64.2129 -9.05762 65.7162 -8.97657 -56.1843 1.89118 67.4779 2.61611 26.9009 TIMING: 39969000 CPU: 12432.6, 0.00971813/step Wall: 12432.6, 0.00971813/step, 27.0785 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39969000 1962.8559 10262.7565 6853.5646 90.9627 -80879.8623 220.4890 0.0000 0.0000 24314.0617 -37175.1720 308.9863 -61489.2337 -36993.0579 310.1003 -593.2996 -577.7253 350962.6106 12.7655 11.6432 PRESSURE: 39969500 -113.989 -193.428 139.45 -193.428 -309.15 -312.112 139.45 -312.112 -338.665 GPRESSURE: 39969500 -49.4579 -252.191 26.8159 -42.1816 -329.799 -412.524 362.841 -208.638 -328.701 PRESSAVG: 39969500 32.45 -31.6473 34.9607 -31.6473 -37.3886 2.49244 34.9607 2.49244 -7.33293 GPRESSAVG: 39969500 33.2797 -27.6576 36.7622 -30.4266 -39.1638 1.28368 34.8432 2.43133 -7.23494 TIMING: 39969500 CPU: 12437.4, 0.00966729/step Wall: 12437.4, 0.00966728/step, 26.9355 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39969500 1945.0244 10379.5269 6857.6713 85.3611 -81720.2745 824.3258 0.0000 0.0000 24394.6426 -37233.7224 310.0103 -61628.3650 -37061.1489 309.4160 -253.9345 -235.9861 349182.2742 -4.0905 -4.3730 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 -137.656 181.093 53.8799 181.093 -242.114 143.168 53.8799 143.168 -581.081 GPRESSURE: 39970000 -137.509 182.759 101.916 215.243 -239.933 255.77 175.419 268.489 -579.321 PRESSAVG: 39970000 54.7879 33.3161 31.1893 33.3161 -8.62195 -6.88959 31.1893 -6.88959 -20.6319 GPRESSAVG: 39970000 52.3659 31.7656 30.1673 35.465 -7.46145 -4.1308 29.8962 -6.94781 -20.2078 TIMING: 39970000 CPU: 12442.3, 0.00972513/step Wall: 12442.3, 0.00972513/step, 27.0953 hours remaining, 3890.511719 MB of memory 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 1891.8935 10437.4808 6874.2471 86.8634 -81513.7580 568.1289 0.0000 0.0000 24374.8620 -37280.2823 309.7589 -61655.1443 -37102.4797 309.3426 -320.2833 -318.9209 348702.7717 8.5114 8.2322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39970000 PRESSURE: 39970500 158.071 -132.901 -152.134 -132.901 -244.732 256.452 -152.134 256.452 -292.978 GPRESSURE: 39970500 77.6584 -180.997 -216.932 -173.075 -89.486 169.284 8.12028 156.293 -286.077 PRESSAVG: 39970500 29.1817 -10.8025 -5.53766 -10.8025 -55.8327 -51.765 -5.53766 -51.765 -4.84577 GPRESSAVG: 39970500 29.9921 -11.2492 -6.06019 -9.68355 -56.1314 -51.3317 -6.10016 -52.122 -3.53238 TIMING: 39970500 CPU: 12447.1, 0.00974237/step Wall: 12447.1, 0.00974237/step, 27.142 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39970500 1960.6209 10478.3342 6830.3039 97.0915 -81710.3441 759.8374 0.0000 0.0000 24287.1459 -37297.0105 308.6442 -61584.1563 -37124.7525 309.8124 -126.5467 -99.3015 349480.7404 -10.4989 -9.8906 LDB: ============= START OF LOAD BALANCING ============== 12449.3 LDB: ============== END OF LOAD BALANCING =============== 12449.3 LDB: =============== DONE WITH MIGRATION ================ 12449.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12449.7 LDB: Largest compute 2465 load 0.042779 is 12.9% of average load 0.331885 LDB: Average compute 0.012506 is 3.8% of average load 0.331885 LDB: TIME 12449.7 LOAD: AVG 0.331885 MAX 0.35307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12449.7 LOAD: AVG 0.331885 MAX 0.35307 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12449.7 LOAD: AVG 0.331885 MAX 0.351122 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12449.7 LDB: =============== DONE WITH MIGRATION ================ 12449.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39971000 -60.3347 228.717 -83.0833 228.717 200.032 -177.487 -83.0833 -177.487 -30.1029 GPRESSURE: 39971000 -51.7073 256.722 -165.672 127.768 182.237 -30.8113 -141.444 -318.261 61.6755 PRESSAVG: 39971000 63.9645 -19.4475 -10.8606 -19.4475 -95.3957 -44.8632 -10.8606 -44.8632 -1.25893 GPRESSAVG: 39971000 64.0534 -20.1551 -10.8072 -18.0641 -93.3077 -45.3724 -10.2629 -44.6744 -2.00837 TIMING: 39971000 CPU: 12452, 0.00981018/step Wall: 12452, 0.00981018/step, 27.3295 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39971000 1940.1191 10460.0421 6918.5209 99.9026 -81502.9387 498.1250 0.0000 0.0000 24391.1694 -37195.0596 309.9662 -61586.2290 -37020.4057 310.1497 36.5314 64.0684 349302.4518 -10.8967 -10.4209 PRESSURE: 39971500 190.015 48.9019 -230.405 48.9019 -454.919 -181.889 -230.405 -181.889 157.377 GPRESSURE: 39971500 101.589 -87.5305 -173.321 294.408 -465.541 -167.587 -241.503 -163.815 268.244 PRESSAVG: 39971500 25.6237 18.0821 -23.9642 18.0821 -37.2336 -63.3834 -23.9642 -63.3834 7.16217 GPRESSAVG: 39971500 24.8711 17.2261 -24.1583 18.4141 -37.6541 -64 -24.9502 -61.8418 8.44198 TIMING: 39971500 CPU: 12456.9, 0.00968062/step Wall: 12456.9, 0.00968062/step, 26.9672 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39971500 1882.1401 10414.5668 6866.5576 94.6004 -81862.2433 769.6830 0.0000 0.0000 24440.5601 -37394.1351 310.5938 -61834.6953 -37214.6479 309.3189 -35.8424 -31.9026 349275.1018 -1.4826 -1.4470 PRESSURE: 39972000 -578.66 159.017 -252.758 159.017 -191.585 -10.2558 -252.758 -10.2558 -73.238 GPRESSURE: 39972000 -410.596 60.0421 -100.361 207.67 -202.215 67.376 -145.403 17.8891 -79.6731 PRESSAVG: 39972000 12.9442 28.9654 -4.10956 28.9654 -26.424 -42.7797 -4.10956 -42.7797 12.7607 GPRESSAVG: 39972000 13.3305 28.1098 -5.88978 30.2999 -24.3656 -42.2771 -1.31417 -44.1117 11.8722 TIMING: 39972000 CPU: 12461.7, 0.00974139/step Wall: 12461.7, 0.00974139/step, 27.1352 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39972000 1930.6918 10456.0828 6862.0958 83.4426 -81447.7820 607.0807 0.0000 0.0000 24333.7238 -37174.6646 309.2361 -61508.3884 -36990.0202 309.4681 -281.1612 -230.8280 349730.6222 -0.2397 0.2791 LDB: ============= START OF LOAD BALANCING ============== 12464.9 LDB: ============== END OF LOAD BALANCING =============== 12464.9 LDB: =============== DONE WITH MIGRATION ================ 12464.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12465.3 LDB: Largest compute 2465 load 0.041872 is 12.7% of average load 0.329724 LDB: Average compute 0.012498 is 3.8% of average load 0.329724 LDB: TIME 12465.3 LOAD: AVG 0.329724 MAX 0.34894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12465.3 LOAD: AVG 0.329724 MAX 0.34894 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12465.3 LOAD: AVG 0.329724 MAX 0.34894 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12465.3 LDB: =============== DONE WITH MIGRATION ================ 12465.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39972500 339.693 0.244792 157.271 0.244792 308.915 345.844 157.271 345.844 391.33 GPRESSURE: 39972500 507.899 -146.939 26.8101 -133.18 154.847 274.249 91.8651 357.028 405.279 PRESSAVG: 39972500 -44.7135 -36.9176 -29.17 -36.9176 13.1543 35.0309 -29.17 35.0309 -23.8471 GPRESSAVG: 39972500 -43.9152 -36.0201 -28.1829 -38.6001 13.5424 35.082 -32.1807 35.2759 -24.0823 TIMING: 39972500 CPU: 12466.6, 0.00979833/step Wall: 12466.6, 0.00979833/step, 27.2924 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39972500 1904.0093 10618.2506 6926.3946 91.7395 -81373.6788 595.8441 0.0000 0.0000 24361.8409 -36875.5998 309.5934 -61237.4407 -36705.3769 310.1502 346.6457 356.0082 348957.1027 -18.4688 -18.1517 PRESSURE: 39973000 116.485 -106.841 -92.6909 -106.841 -248.428 270.441 -92.6909 270.441 414.798 GPRESSURE: 39973000 105.293 -149.68 -110.23 122.105 -147.501 270.674 -208.859 113.283 315.376 PRESSAVG: 39973000 42.9613 -15.8999 -13.0252 -15.8999 6.83363 41.3142 -13.0252 41.3142 14.2938 GPRESSAVG: 39973000 42.9668 -14.7776 -12.625 -16.2774 6.00894 41.406 -10.5886 40.2308 13.7146 TIMING: 39973000 CPU: 12471.5, 0.00974017/step Wall: 12471.5, 0.00974017/step, 27.1291 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39973000 1816.1453 10352.1090 6892.4166 80.2804 -81297.1775 395.6292 0.0000 0.0000 24342.0745 -37418.5225 309.3423 -61760.5970 -37239.2652 309.6179 94.2852 91.0563 349793.1486 21.3629 20.8968 PRESSURE: 39973500 -80.9727 -107.033 81.2447 -107.033 -81.1692 -68.3549 81.2447 -68.3549 -253.76 GPRESSURE: 39973500 -66.4867 21.5094 100.324 -115.921 -57.3948 -19.0717 87.2143 -168.404 -255.147 PRESSAVG: 39973500 29.9716 -2.59277 -39.9732 -2.59277 -30.3784 53.8623 -39.9732 53.8623 -3.16267 GPRESSAVG: 39973500 28.0656 -4.30693 -42.7596 -2.99767 -29.6776 54.1265 -40.6466 53.0896 -0.658751 TIMING: 39973500 CPU: 12476.4, 0.00975766/step Wall: 12476.4, 0.00975766/step, 27.1764 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39973500 1929.8186 10494.6422 6862.2598 90.0910 -81466.2100 508.8381 0.0000 0.0000 24411.5616 -37168.9988 310.2253 -61580.5603 -37002.8767 308.9990 -138.6339 -126.3428 349945.9418 -1.1898 -0.7569 LDB: ============= START OF LOAD BALANCING ============== 12480.5 LDB: ============== END OF LOAD BALANCING =============== 12480.5 LDB: =============== DONE WITH MIGRATION ================ 12480.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12480.9 LDB: Largest compute 2465 load 0.043803 is 13.2% of average load 0.331585 LDB: Average compute 0.012502 is 3.8% of average load 0.331585 LDB: TIME 12480.9 LOAD: AVG 0.331585 MAX 0.354998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12480.9 LOAD: AVG 0.331585 MAX 0.354998 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12480.9 LOAD: AVG 0.331585 MAX 0.350182 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12480.9 LDB: =============== DONE WITH MIGRATION ================ 12480.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 39974000 517.288 -319.439 -31.5329 -319.439 96.1599 -376.772 -31.5329 -376.772 -180.442 GPRESSURE: 39974000 558.478 -114.818 -157.171 -236.644 103.435 -373.569 146.807 -180.753 -111.651 PRESSAVG: 39974000 16.4067 -11.4728 9.51805 -11.4728 4.67763 -6.34422 9.51805 -6.34422 -35.5441 GPRESSAVG: 39974000 17.6245 -14.1172 10.2103 -10.5752 5.01188 -7.71736 7.75432 -8.14806 -34.9766 TIMING: 39974000 CPU: 12481.3, 0.00978767/step Wall: 12481.3, 0.00978767/step, 27.2587 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39974000 1939.8714 10454.7094 6876.6000 89.6646 -81349.2095 535.4581 0.0000 0.0000 24334.7140 -37118.1920 309.2487 -61452.9059 -36941.6716 309.5225 144.3353 183.4204 350203.3011 -4.8199 -4.1134 PRESSURE: 39974500 50.6913 158.007 -47.9362 158.007 287.185 150.128 -47.9362 150.128 -43.355 GPRESSURE: 39974500 125.589 173.119 -66.7603 211.845 136.275 122.07 192.137 208.818 128.22 PRESSAVG: 39974500 81.4096 -9.87401 -1.12654 -9.87401 -69.8207 -58.4278 -1.12654 -58.4278 -3.42921 GPRESSAVG: 39974500 82.8492 -8.57738 -0.353848 -8.81503 -70.6167 -57.6054 -0.799005 -58.7678 -3.9147 TIMING: 39974500 CPU: 12486.2, 0.00974645/step Wall: 12486.2, 0.00974645/step, 27.1425 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39974500 1906.7172 10416.9702 6824.1219 85.1464 -81464.3581 552.7522 0.0000 0.0000 24506.3511 -37172.2991 311.4299 -61678.6503 -36993.2940 309.1392 98.1736 130.0279 350458.9840 2.7199 2.7726 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 PRESSURE: 39975000 -404.332 -100.674 65.8057 -100.674 209.102 -63.3779 65.8057 -63.3779 23.9427 GPRESSURE: 39975000 -440.396 -263.317 81.1709 -146.027 262.658 19.7031 -9.73735 18.3628 123.615 PRESSAVG: 39975000 54.9855 6.75213 -28.1495 6.75213 -56.136 -47.5274 -28.1495 -47.5274 -9.85761 GPRESSAVG: 39975000 54.1371 6.65076 -27.8573 8.35536 -54.9134 -46.4839 -28.1749 -48.43 -9.88633 TIMING: 39975000 CPU: 12491, 0.00973351/step Wall: 12491, 0.00973351/step, 27.1051 hours remaining, 3890.511719 MB of memory 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 1910.9520 10301.0708 6877.1324 82.9057 -81449.2658 575.5818 0.0000 0.0000 24432.7667 -37268.8564 310.4948 -61701.6231 -37093.4986 309.4186 -57.0958 -18.0410 349559.1185 -3.6694 -3.5542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39975000 LDB: ============= START OF LOAD BALANCING ============== 12496.1 LDB: ============== END OF LOAD BALANCING =============== 12496.1 LDB: =============== DONE WITH MIGRATION ================ 12496.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12496.5 LDB: Largest compute 2465 load 0.044854 is 13.6% of average load 0.330611 LDB: Average compute 0.012468 is 3.8% of average load 0.330611 LDB: TIME 12496.5 LOAD: AVG 0.330611 MAX 0.352626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12496.5 LOAD: AVG 0.330611 MAX 0.352626 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12496.5 LOAD: AVG 0.330611 MAX 0.350104 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12496.5 LDB: =============== DONE WITH MIGRATION ================ 12496.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39975500 -225.371 29.6821 184.247 29.6821 -91.3359 29.8481 184.247 29.8481 101.828 GPRESSURE: 39975500 -175.081 128.606 159.685 -114.904 -40.0153 110.361 350.513 161.346 27.2391 PRESSAVG: 39975500 0.825976 70.7093 9.43213 70.7093 -39.6647 2.61258 9.43213 2.61258 1.09987 GPRESSAVG: 39975500 1.20898 70.3433 9.99505 71.9683 -40.8045 2.59298 9.27617 0.81905 0.753428 TIMING: 39975500 CPU: 12495.9, 0.00975476/step Wall: 12495.9, 0.00975476/step, 27.1629 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39975500 1863.3639 10509.4560 6805.9514 92.3992 -81043.5970 366.5716 0.0000 0.0000 24299.9151 -37105.9398 308.8065 -61405.8549 -36931.1196 310.0614 -71.6266 -62.6189 350968.5750 -12.5796 -12.9474 PRESSURE: 39976000 -240.73 -6.21234 39.4771 -6.21234 -190.516 232.633 39.4771 232.633 112.215 GPRESSURE: 39976000 -63.4561 49.166 -37.3356 -25.6132 -195.794 138.198 -83.7928 245.235 56.0692 PRESSAVG: 39976000 -15.7936 43.0003 79.9221 43.0003 -29.7738 14.4644 79.9221 14.4644 -10.453 GPRESSAVG: 39976000 -16.8194 42.3764 79.0544 41.0551 -32.1579 16.1963 82.6262 16.2345 -10.2787 TIMING: 39976000 CPU: 12500.8, 0.0097224/step Wall: 12500.8, 0.0097224/step, 27.0715 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39976000 1902.1019 10567.2865 6837.6676 80.0493 -81613.7943 641.4084 0.0000 0.0000 24399.1944 -37186.0861 310.0681 -61585.2806 -37008.7942 309.8847 -106.3437 -67.7269 350280.2690 -18.6735 -19.7520 PRESSURE: 39976500 984.831 392.968 188.975 392.968 386.234 31.1254 188.975 31.1254 -45.4518 GPRESSURE: 39976500 1042.86 351.682 148.803 343.534 328.424 -8.75214 -44.4748 299.767 -22.7424 PRESSAVG: 39976500 46.5843 9.57153 -24.7739 9.57153 -18.8371 -27.1728 -24.7739 -27.1728 -29.9464 GPRESSAVG: 39976500 48.0792 11.486 -23.5769 8.21283 -19.1146 -28.5506 -26.7769 -26.7851 -30.0775 TIMING: 39976500 CPU: 12505.6, 0.00969075/step Wall: 12505.6, 0.00969074/step, 26.982 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39976500 1855.8139 10505.2426 6895.8749 102.4597 -81768.7157 815.5497 0.0000 0.0000 24410.1904 -37183.5844 310.2079 -61593.7748 -36991.1537 310.7584 441.8711 449.5144 349775.6226 -0.7331 -0.3710 LDB: ============= START OF LOAD BALANCING ============== 12511.7 LDB: ============== END OF LOAD BALANCING =============== 12511.7 LDB: =============== DONE WITH MIGRATION ================ 12511.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12512.1 LDB: Largest compute 2673 load 0.042969 is 13.0% of average load 0.329982 LDB: Average compute 0.012473 is 3.8% of average load 0.329982 LDB: TIME 12512.1 LOAD: AVG 0.329982 MAX 0.361157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12512.1 LOAD: AVG 0.329982 MAX 0.361157 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12512.1 LOAD: AVG 0.329982 MAX 0.349595 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12512.1 LDB: =============== DONE WITH MIGRATION ================ 12512.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39977000 832.087 121.804 74.5483 121.804 380.249 -165.423 74.5483 -165.423 551.952 GPRESSURE: 39977000 809.209 100.855 121.783 -69.5827 462.777 -295.213 -121.382 -115.105 552.506 PRESSAVG: 39977000 -7.75967 2.93659 7.36435 2.93659 13.0216 3.32878 7.36435 3.32878 0.0476924 GPRESSAVG: 39977000 -9.0784 3.85994 6.66028 1.5235 13.8352 3.60574 8.52488 1.87717 0.0548748 TIMING: 39977000 CPU: 12510.5, 0.00977397/step Wall: 12510.5, 0.00977397/step, 27.2124 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39977000 1850.5604 10453.2651 6882.7390 84.8513 -81755.0404 833.1209 0.0000 0.0000 24520.9335 -37129.5702 311.6152 -61650.5036 -36947.5030 310.0096 588.0959 608.1637 349042.4632 1.7699 1.6039 PRESSURE: 39977500 -450.835 38.2334 -234.946 38.2334 200.836 -160.842 -234.946 -160.842 -710.1 GPRESSURE: 39977500 -468.66 24.4166 -156.347 -8.30014 244.412 -122.624 -205.589 26.9072 -713.561 PRESSAVG: 39977500 22.1515 -6.6123 -3.74517 -6.6123 -40.0278 19.8142 -3.74517 19.8142 25.2651 GPRESSAVG: 39977500 20.6907 -3.23618 -3.09877 -7.1183 -40.2423 19.8314 -4.84893 20.139 25.2643 TIMING: 39977500 CPU: 12515.4, 0.0097563/step Wall: 12515.4, 0.0097563/step, 27.1618 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39977500 1922.3742 10477.4844 6775.2150 85.8987 -81170.2347 520.5718 0.0000 0.0000 24335.8811 -37052.8096 309.2635 -61388.6907 -36872.0076 310.0628 -320.0334 -312.6029 351041.9225 2.4629 1.9042 PRESSURE: 39978000 -324.692 -417.549 84.4117 -417.549 -221.259 252.525 84.4117 252.525 325.441 GPRESSURE: 39978000 -374.021 -288.387 93.502 -293.767 -188.326 346.503 135.497 201.712 346.052 PRESSAVG: 39978000 39.1959 -5.75261 -13.9943 -5.75261 -9.38174 5.02063 -13.9943 5.02063 -6.78793 GPRESSAVG: 39978000 39.0949 -6.83093 -14.8185 -3.93452 -8.66393 7.36879 -14.0775 4.37698 -6.65084 TIMING: 39978000 CPU: 12520.2, 0.00971751/step Wall: 12520.2, 0.00971751/step, 27.0525 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39978000 1925.7059 10381.6452 6890.4829 95.5364 -81557.3698 523.9755 0.0000 0.0000 24470.9828 -37269.0410 310.9804 -61740.0238 -37091.2484 309.7739 -73.5032 -72.0983 349405.8841 7.6754 7.9267 PRESSURE: 39978500 -247.298 -83.3949 67.5413 -83.3949 -343.061 168.868 67.5413 168.868 -85.8963 GPRESSURE: 39978500 -303.762 -35.2414 -74.5395 -199.044 -268.664 252.734 38.7654 80.1277 -57.6572 PRESSAVG: 39978500 40.1796 37.5081 -20.1516 37.5081 -34.3705 36.85 -20.1516 36.85 -3.85765 GPRESSAVG: 39978500 39.5261 37.6125 -20.3979 35.3369 -35.8601 36.5 -22.3378 36.9125 -3.85109 TIMING: 39978500 CPU: 12525.1, 0.00969943/step Wall: 12525.1, 0.00969942/step, 27.0008 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39978500 1905.7933 10453.4727 6852.4098 88.6287 -81598.2067 648.2080 0.0000 0.0000 24465.0739 -37184.6203 310.9053 -61649.6942 -37004.8627 309.2208 -225.4185 -210.0278 351464.6961 0.6505 -0.0617 LDB: ============= START OF LOAD BALANCING ============== 12527.3 LDB: ============== END OF LOAD BALANCING =============== 12527.3 LDB: =============== DONE WITH MIGRATION ================ 12527.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12527.7 LDB: Largest compute 2465 load 0.044656 is 13.5% of average load 0.329751 LDB: Average compute 0.012452 is 3.8% of average load 0.329751 LDB: TIME 12527.7 LOAD: AVG 0.329751 MAX 0.360592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12527.7 LOAD: AVG 0.329751 MAX 0.360592 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12527.7 LOAD: AVG 0.329751 MAX 0.34906 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12527.7 LDB: =============== DONE WITH MIGRATION ================ 12527.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39979000 -476.1 32.5863 44.7948 32.5863 -308.265 -63.949 44.7948 -63.949 -89.5037 GPRESSURE: 39979000 -431.157 135.934 10.2932 127.577 -259.113 -76.2138 -62.9766 156.273 -70.7353 PRESSAVG: 39979000 11.9513 49.9156 -5.24818 49.9156 1.41387 39.3835 -5.24818 39.3835 7.7742 GPRESSAVG: 39979000 12.7769 48.8502 -4.61428 48.4198 -0.0990912 40.0115 -3.15325 38.8443 8.14333 TIMING: 39979000 CPU: 12530, 0.0097636/step Wall: 12530, 0.0097636/step, 27.1781 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39979000 1878.2228 10386.1226 6859.9618 107.9804 -81405.1320 505.4800 0.0000 0.0000 24462.5187 -37204.8456 310.8729 -61667.3643 -37027.8776 310.4774 -291.2896 -253.6684 351377.9071 7.0464 6.9404 PRESSURE: 39979500 -436.185 13.4715 -283.555 13.4715 -459.272 -120.328 -283.555 -120.328 -121.873 GPRESSURE: 39979500 -428.809 -45.0155 -291.058 22.2146 -389.709 -194.419 -191.014 -70.2029 -117.487 PRESSAVG: 39979500 -50.5583 69.3485 1.22607 69.3485 32.3176 -35.7286 1.22607 -35.7286 -15.7749 GPRESSAVG: 39979500 -49.4955 68.9562 1.27782 68.5088 32.5052 -34.6781 2.88786 -36.1 -15.4494 TIMING: 39979500 CPU: 12534.9, 0.00977127/step Wall: 12534.9, 0.00977127/step, 27.1981 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39979500 1937.3095 10508.1170 6821.4994 95.6098 -81540.3093 715.1218 0.0000 0.0000 24354.6526 -37107.9992 309.5021 -61462.6517 -36928.7287 310.2338 -339.1098 -312.0015 352324.1225 -11.3385 -10.8132 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 PRESSURE: 39980000 71.0452 124.691 -35.6756 124.691 -50.2376 -28.1575 -35.6756 -28.1575 127.278 GPRESSURE: 39980000 147.537 284.925 -74.8223 -16.1558 -27.0676 -161.304 139.486 -1.89377 28.5771 PRESSAVG: 39980000 48.0415 6.02492 -48.5329 6.02492 28.4417 27.2464 -48.5329 27.2464 36.7131 GPRESSAVG: 39980000 47.8531 5.57194 -48.7533 6.58431 29.1417 25.7141 -48.3641 27.9778 37.1379 TIMING: 39980000 CPU: 12539.7, 0.00978938/step Wall: 12539.7, 0.00978938/step, 27.2471 hours remaining, 3890.511719 MB of memory 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 1887.4263 10581.3875 6888.5549 83.7217 -81475.9498 607.0651 0.0000 0.0000 24440.1739 -36987.6206 310.5889 -61427.7944 -36807.1369 310.0850 49.3618 49.6821 351046.1589 37.7321 38.0442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39980000 LDB: ============= START OF LOAD BALANCING ============== 12542.9 LDB: ============== END OF LOAD BALANCING =============== 12542.9 LDB: =============== DONE WITH MIGRATION ================ 12542.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12543.3 LDB: Largest compute 2465 load 0.042471 is 12.8% of average load 0.330545 LDB: Average compute 0.012486 is 3.8% of average load 0.330545 LDB: TIME 12543.3 LOAD: AVG 0.330545 MAX 0.355378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12543.3 LOAD: AVG 0.330545 MAX 0.355378 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12543.3 LOAD: AVG 0.330545 MAX 0.349563 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12543.3 LDB: =============== DONE WITH MIGRATION ================ 12543.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39980500 -78.2077 252.168 -146.754 252.168 -135.856 30.759 -146.754 30.759 468.014 GPRESSURE: 39980500 -38.9101 245.066 -77.8069 148.754 -62.4246 125.74 -118.977 -110.806 379.613 PRESSAVG: 39980500 16.0912 18.3432 -78.7949 18.3432 -8.75674 -0.41861 -78.7949 -0.418609 2.11008 GPRESSAVG: 39980500 17.1271 19.4915 -80.0593 19.9002 -8.57871 1.51588 -78.7819 -3.12653 0.664078 TIMING: 39980500 CPU: 12544.6, 0.00979339/step Wall: 12544.6, 0.00979338/step, 27.2569 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39980500 1906.7169 10545.5840 6895.1613 99.9751 -81459.7036 682.7504 0.0000 0.0000 24227.3938 -37102.1221 307.8849 -61329.5159 -36923.3080 310.4963 84.6500 92.7596 351291.7204 3.1482 3.0708 PRESSURE: 39981000 214.069 166.536 55.3034 166.536 -313.548 98.4553 55.3034 98.4553 -192.871 GPRESSURE: 39981000 187.196 47.3591 116.829 196.868 -188.048 152.895 -34.5787 122.086 -155.496 PRESSAVG: 39981000 -31.604 -53.9291 -53.0199 -53.9291 36.5356 70.0054 -53.0199 70.0054 -10.7923 GPRESSAVG: 39981000 -31.2119 -53.7239 -53.7069 -54.2279 35.1635 70.7613 -54.6403 71.9779 -9.2095 TIMING: 39981000 CPU: 12549.5, 0.00970679/step Wall: 12549.5, 0.00970679/step, 27.0145 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39981000 1967.6106 10317.4050 6852.3959 82.1109 -81286.3045 561.7072 0.0000 0.0000 24484.1136 -37020.9613 311.1473 -61505.0749 -36850.7102 310.1685 -97.4499 -52.1158 350702.9172 -1.9536 -1.7527 PRESSURE: 39981500 -820.526 -69.6056 -86.7792 -69.6056 -29.8513 78.88 -86.7792 78.88 -168.209 GPRESSURE: 39981500 -718.361 -112.201 -128.979 -48.9754 -122.93 58.6181 -240.046 23.7467 -114.261 PRESSAVG: 39981500 16.9547 19.5622 -42.317 19.5622 -1.6962 24.9892 -42.317 24.9892 13.3778 GPRESSAVG: 39981500 17.1416 18.2777 -43.0547 21.2944 -2.53586 26.3476 -41.0428 22.1999 14.4318 TIMING: 39981500 CPU: 12554.3, 0.0096539/step Wall: 12554.3, 0.0096539/step, 26.866 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39981500 1890.5368 10458.1659 6841.4565 89.6606 -81294.1282 572.2728 0.0000 0.0000 24532.3228 -36909.7128 311.7600 -61442.0356 -36721.6667 311.1458 -339.5287 -318.5175 351890.8558 9.5455 9.6792 LDB: ============= START OF LOAD BALANCING ============== 12558.4 LDB: ============== END OF LOAD BALANCING =============== 12558.4 LDB: =============== DONE WITH MIGRATION ================ 12558.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12558.8 LDB: Largest compute 2465 load 0.043876 is 13.3% of average load 0.330826 LDB: Average compute 0.012500 is 3.8% of average load 0.330826 LDB: TIME 12558.8 LOAD: AVG 0.330826 MAX 0.36039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12558.8 LOAD: AVG 0.330826 MAX 0.36039 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12558.8 LOAD: AVG 0.330826 MAX 0.3502 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12558.8 LDB: =============== DONE WITH MIGRATION ================ 12558.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 39982000 -660.463 411.365 411.099 411.365 -76.3171 83.223 411.099 83.223 322.145 GPRESSURE: 39982000 -664.44 348.165 355.999 208.806 -86.5731 103.296 299.797 171.862 377.522 PRESSAVG: 39982000 70.0809 -2.03406 48.777 -2.03406 -59.0251 18.9412 48.777 18.9412 24.3998 GPRESSAVG: 39982000 69.6349 -3.23489 49.0407 -1.96255 -57.9532 18.5882 49.1402 23.809 23.9379 TIMING: 39982000 CPU: 12559.1, 0.0096555/step Wall: 12559.1, 0.0096555/step, 26.8691 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39982000 1881.7628 10502.2249 6848.5845 76.9829 -81410.3791 542.9723 0.0000 0.0000 24573.6928 -36984.1590 312.2857 -61557.8519 -36803.4537 311.1350 -138.2116 -124.4969 349499.5784 11.8185 11.8732 PRESSURE: 39982500 102.894 -34.5084 -74.5527 -34.5084 192.344 -16.8311 -74.5527 -16.8311 327.518 GPRESSURE: 39982500 100.212 -46.2838 -66.6109 -92.9023 150.771 -123.449 -43.7028 -91.8616 393.586 PRESSAVG: 39982500 35.0676 -2.00996 -12.4597 -2.00996 -19.6921 -10.9258 -12.4597 -10.9258 -8.94705 GPRESSAVG: 39982500 35.0279 -3.94296 -14.1093 -1.71023 -21.5658 -10.8849 -12.5357 -11.4015 -10.7533 TIMING: 39982500 CPU: 12564, 0.00968707/step Wall: 12564, 0.00968707/step, 26.9556 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39982500 1923.2040 10532.7035 6877.4857 102.2273 -81540.9657 679.0093 0.0000 0.0000 24645.0910 -36781.2449 313.1930 -61426.3359 -36601.5046 311.6141 207.5854 214.8561 350247.1595 2.1428 0.9030 PRESSURE: 39983000 -42.3518 -216.129 -158.832 -216.129 233.048 -91.7053 -158.832 -91.7053 293.461 GPRESSURE: 39983000 -115.026 -224.026 -93.257 -169.826 398.31 -138.304 -201.442 14.4567 224.679 PRESSAVG: 39983000 9.6652 -2.27808 57.8754 -2.27808 45.1394 -37.3483 57.8754 -37.3483 -17.3277 GPRESSAVG: 39983000 10.0846 -0.798922 58.5529 0.58487 44.404 -39.4288 57.9592 -38.0708 -16.539 TIMING: 39983000 CPU: 12568.8, 0.00970878/step Wall: 12568.8, 0.00970878/step, 27.0147 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39983000 1905.8984 10505.7696 6878.2188 95.7837 -81031.4912 419.4273 0.0000 0.0000 24627.4491 -36598.9443 312.9688 -61226.3933 -36416.5783 312.5814 161.3858 169.3210 350192.9101 12.4923 12.6499 LDB: ============= START OF LOAD BALANCING ============== 12573.9 LDB: ============== END OF LOAD BALANCING =============== 12573.9 LDB: =============== DONE WITH MIGRATION ================ 12573.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12574.3 LDB: Largest compute 2465 load 0.041987 is 12.7% of average load 0.331023 LDB: Average compute 0.012436 is 3.8% of average load 0.331023 LDB: TIME 12574.3 LOAD: AVG 0.331023 MAX 0.353394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12574.3 LOAD: AVG 0.331023 MAX 0.353394 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12574.3 LOAD: AVG 0.331023 MAX 0.350032 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12574.3 LDB: =============== DONE WITH MIGRATION ================ 12574.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39983500 188.795 -174.909 103.401 -174.909 50.8667 2.14817 103.401 2.14817 422.736 GPRESSURE: 39983500 259.849 -132.194 -17.7269 -314.122 -0.467619 -53.231 189.111 -24.4357 419.896 PRESSAVG: 39983500 -20.5879 -35.4438 42.375 -35.4438 37.9368 -0.888695 42.375 -0.888695 9.85344 GPRESSAVG: 39983500 -21.3986 -35.9652 42.3191 -36.0789 37.1701 -2.68692 41.1845 -1.02435 9.60491 TIMING: 39983500 CPU: 12573.7, 0.00960798/step Wall: 12573.7, 0.00960798/step, 26.7329 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39983500 1910.1352 10454.6907 6863.7478 90.9301 -81654.9889 947.7615 0.0000 0.0000 24647.6328 -36740.0907 313.2253 -61387.7235 -36559.2598 312.1474 220.7994 226.4260 351084.5600 9.0674 8.4588 PRESSURE: 39984000 -123.095 260.143 -74.4384 260.143 115.801 156.601 -74.4384 156.601 -247.229 GPRESSURE: 39984000 -155.101 216.78 25.4736 259.883 218.791 96.5293 -130.534 211.68 -273.935 PRESSAVG: 39984000 -29.784 23.7389 -9.01094 23.7389 -40.2645 46.6784 -9.01094 46.6784 12.8281 GPRESSAVG: 39984000 -27.1749 22.1875 -8.24476 23.9503 -39.6513 47.5518 -10.3257 44.8981 11.6437 TIMING: 39984000 CPU: 12578.5, 0.00963687/step Wall: 12578.5, 0.00963687/step, 26.8119 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39984000 1932.6298 10438.0223 6892.5879 89.3148 -81187.1964 586.2979 0.0000 0.0000 24382.4398 -36865.9040 309.8552 -61248.3438 -36695.3460 310.6555 -84.8410 -70.0817 350325.0258 -19.0734 -18.3942 PRESSURE: 39984500 98.4178 3.08087 369.565 3.08087 58.7388 -29.9932 369.565 -29.9932 -353.164 GPRESSURE: 39984500 150.134 -239.617 405.773 148.375 123.396 17.3071 290.422 94.9109 -373.975 PRESSAVG: 39984500 4.59841 25.1148 -11.7369 25.1148 19.5721 -3.43754 -11.7369 -3.43754 -8.26576 GPRESSAVG: 39984500 3.83298 23.1674 -13.1101 25.0422 20.4039 -3.40443 -12.5607 -3.33531 -7.71118 TIMING: 39984500 CPU: 12583.3, 0.00971053/step Wall: 12583.3, 0.00971053/step, 27.0155 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39984500 1898.7924 10505.0144 6918.8489 110.5785 -81742.1760 774.9641 0.0000 0.0000 24593.2770 -36940.7009 312.5346 -61533.9778 -36749.9991 310.7146 -65.3359 -33.4814 349862.7344 5.3016 5.5086 LDB: ============= START OF LOAD BALANCING ============== 12589.4 LDB: ============== END OF LOAD BALANCING =============== 12589.4 LDB: =============== DONE WITH MIGRATION ================ 12589.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12589.7 LDB: Largest compute 78 load 0.043423 is 13.2% of average load 0.328360 LDB: Average compute 0.012459 is 3.8% of average load 0.328360 LDB: TIME 12589.8 LOAD: AVG 0.32836 MAX 0.352433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12589.8 LOAD: AVG 0.32836 MAX 0.352433 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12589.8 LOAD: AVG 0.32836 MAX 0.347862 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12589.8 LDB: =============== DONE WITH MIGRATION ================ 12589.8 Info: useSync: 1 useProxySync: 0 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: 39985000 445.114 -271.861 93.7962 -271.861 165.033 -270.614 93.7962 -270.614 -284.016 GPRESSURE: 39985000 385.748 -320.616 -18.9575 -240.091 206.806 -250.517 74.3738 -130.996 -158.405 PRESSAVG: 39985000 53.4917 37.7612 54.7379 37.7612 -76.7238 7.61143 54.7379 7.61143 6.46117 GPRESSAVG: 39985000 53.1374 38.8122 56.4854 36.6238 -75.5043 9.47774 54.7205 8.46796 5.68096 TIMING: 39985000 CPU: 12588.2, 0.00968168/step Wall: 12588.2, 0.00968168/step, 26.9339 hours remaining, 3890.511719 MB of memory 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 1940.3154 10476.3996 6875.3885 91.0867 -81820.4062 817.9563 0.0000 0.0000 24534.9539 -37084.3058 311.7934 -61619.2597 -36904.9470 310.7461 108.7102 144.7162 349656.2042 -5.5903 -5.5620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39985000 PRESSURE: 39985500 374.307 -152.522 220.94 -152.522 329.2 223.009 220.94 223.009 56.5456 GPRESSURE: 39985500 315.765 -69.992 150.541 -300.326 374.662 71.1868 244.981 246.446 237.221 PRESSAVG: 39985500 59.7476 9.396 64.2082 9.396 -5.78583 43.0374 64.2082 43.0374 -29.7915 GPRESSAVG: 39985500 61.7291 10.1464 62.4061 9.18947 -6.12799 42.5248 65.2163 44.6045 -30.1208 TIMING: 39985500 CPU: 12593, 0.00969589/step Wall: 12593, 0.00969589/step, 26.9721 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39985500 1962.0058 10607.4014 6901.5777 86.4542 -81475.8453 602.9447 0.0000 0.0000 24361.3989 -36954.0626 309.5878 -61315.4615 -36784.0371 310.9054 253.3506 309.2161 349794.8748 8.0568 8.4934 PRESSURE: 39986000 -140.511 -241.154 -483.042 -241.154 585.485 -291.543 -483.042 -291.543 -208.271 GPRESSURE: 39986000 28.0974 -243.642 -478.872 -134.673 402.9 -160.001 -490.23 -179.826 -136.911 PRESSAVG: 39986000 38.6873 73.181 -8.29809 73.181 -25.9501 3.23768 -8.29809 3.23768 -2.30159 GPRESSAVG: 39986000 39.9048 72.5445 -9.32155 72.8654 -25.3038 4.00749 -9.01614 4.28701 -1.05898 TIMING: 39986000 CPU: 12597.9, 0.00968335/step Wall: 12597.9, 0.00968335/step, 26.9359 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39986000 1926.0290 10617.4157 6910.5587 89.8239 -81480.5124 623.3175 0.0000 0.0000 24480.7856 -36832.5820 311.1050 -61313.3675 -36651.9228 311.2005 78.9012 98.0287 349267.8998 3.4785 4.5140 PRESSURE: 39986500 -321.514 -254.111 37.5188 -254.111 -792.07 310.024 37.5188 310.024 -440.63 GPRESSURE: 39986500 -398.219 -209.616 0.0243756 -198.163 -680.132 263.423 159.282 218.87 -411.264 PRESSAVG: 39986500 2.0897 -7.12076 -43.0586 -7.12076 -30.0535 -12.8101 -43.0586 -12.8101 -7.29635 GPRESSAVG: 39986500 1.10081 -6.22066 -40.6693 -5.33789 -28.758 -12.8815 -42.1715 -13.6451 -6.52109 TIMING: 39986500 CPU: 12602.7, 0.00969665/step Wall: 12602.7, 0.00969665/step, 26.9715 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39986500 1949.1212 10623.1281 6946.2788 82.1324 -81401.0517 596.6230 0.0000 0.0000 24352.5293 -36851.2388 309.4751 -61203.7681 -36684.9797 311.7930 -518.0716 -496.5382 351081.6503 -11.7534 -11.3928 LDB: ============= START OF LOAD BALANCING ============== 12604.9 LDB: ============== END OF LOAD BALANCING =============== 12604.9 LDB: =============== DONE WITH MIGRATION ================ 12604.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12605.3 LDB: Largest compute 116 load 0.041629 is 12.6% of average load 0.330040 LDB: Average compute 0.012460 is 3.8% of average load 0.330040 LDB: TIME 12605.3 LOAD: AVG 0.33004 MAX 0.355245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12605.3 LOAD: AVG 0.33004 MAX 0.355245 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12605.3 LOAD: AVG 0.33004 MAX 0.349636 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12605.3 LDB: =============== DONE WITH MIGRATION ================ 12605.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 39987000 257.741 299.564 -37.3097 299.564 -110.062 -239.455 -37.3097 -239.455 32.0291 GPRESSURE: 39987000 382.421 281.439 123.572 280.991 -258.894 -309.287 -31.5155 -158.184 116.26 PRESSAVG: 39987000 10.616 12.087 -16.677 12.087 -25.0096 7.19185 -16.677 7.19185 -21.1125 GPRESSAVG: 39987000 11.2621 11.6062 -17.5415 12.2173 -24.764 6.62157 -16.277 6.81777 -20.6688 TIMING: 39987000 CPU: 12607.5, 0.009603/step Wall: 12607.5, 0.009603/step, 26.7097 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39987000 1928.9598 10347.0078 6851.5434 83.9149 -81307.3691 571.2481 0.0000 0.0000 24668.8107 -36855.8843 313.4945 -61524.6950 -36679.7214 311.7269 59.9026 79.9291 350044.5255 -11.8353 -11.3902 PRESSURE: 39987500 -652.346 -220.192 56.9162 -220.192 -943.53 -105.528 56.9162 -105.528 -440.452 GPRESSURE: 39987500 -594.101 -320.682 -26.1795 -57.5042 -785.24 -33.5559 -54.8464 -160.247 -548.293 PRESSAVG: 39987500 2.80841 -30.5889 -14.4005 -30.5889 -64.2995 -62.3536 -14.4005 -62.3536 -10.3995 GPRESSAVG: 39987500 3.27975 -30.3365 -15.2055 -30.3499 -64.6382 -64.1303 -12.2293 -62.6193 -9.00888 TIMING: 39987500 CPU: 12612.3, 0.00964451/step Wall: 12612.3, 0.00964451/step, 26.8238 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39987500 1861.6051 10526.5775 6892.6607 86.4869 -81023.6046 393.9878 0.0000 0.0000 24380.6096 -36881.6769 309.8320 -61262.2865 -36713.8903 310.1093 -678.7758 -642.5445 352211.5796 -23.9635 -23.4558 PRESSURE: 39988000 -167.017 -79.7972 -5.6636 -79.7972 -95.7716 -61.301 -5.6636 -61.301 -209.578 GPRESSURE: 39988000 -180.342 -271.133 63.5892 -3.13033 -76.1983 -71.2244 -109.229 -79.5527 -147.306 PRESSAVG: 39988000 32.2391 27.2184 41.5393 27.2184 -119.406 52.0332 41.5393 52.0332 17.9328 GPRESSAVG: 39988000 33.5348 28.5842 43.457 24.3242 -117.284 51.7839 39.7239 51.5165 18.5059 TIMING: 39988000 CPU: 12617.1, 0.00961692/step Wall: 12617.1, 0.00961692/step, 26.7457 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39988000 1924.2079 10474.2683 6877.1287 84.7081 -81514.4958 713.6913 0.0000 0.0000 24524.2353 -36916.2561 311.6572 -61440.4914 -36741.8876 310.8000 -157.4557 -134.6153 352220.2277 -23.0780 -21.7478 LDB: ============= START OF LOAD BALANCING ============== 12620.3 LDB: ============== END OF LOAD BALANCING =============== 12620.3 LDB: =============== DONE WITH MIGRATION ================ 12620.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12620.7 LDB: Largest compute 2465 load 0.043722 is 13.3% of average load 0.328858 LDB: Average compute 0.012434 is 3.8% of average load 0.328858 LDB: TIME 12620.7 LOAD: AVG 0.328858 MAX 0.356287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12620.7 LOAD: AVG 0.328858 MAX 0.356287 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12620.7 LOAD: AVG 0.328858 MAX 0.347901 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12620.7 LDB: =============== DONE WITH MIGRATION ================ 12620.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39988500 -24.213 -246.631 -99.8602 -246.631 -80.615 -105.621 -99.8602 -105.621 193.809 GPRESSURE: 39988500 23.2838 -76.763 21.8831 -93.813 48.7446 -216.535 165.313 -37.962 90.1472 PRESSAVG: 39988500 89.7669 -28.4988 26.3833 -28.4988 -105.68 -47.3416 26.3833 -47.3416 -1.1639 GPRESSAVG: 39988500 90.2247 -27.3303 24.9388 -27.0633 -105.474 -48.8028 30.4457 -46.9419 -1.06556 TIMING: 39988500 CPU: 12622, 0.00966023/step Wall: 12622, 0.00966023/step, 26.8648 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39988500 1848.1612 10341.8755 6896.1670 86.7835 -81399.4411 652.8671 0.0000 0.0000 24320.2506 -37253.3361 309.0649 -61573.5868 -37078.3918 309.6092 29.6602 54.0585 349238.1659 -5.6924 -5.4383 PRESSURE: 39989000 116.619 41.9577 -136.541 41.9577 -65.6401 488.753 -136.541 488.753 51.795 GPRESSURE: 39989000 242.928 -4.5266 -131.051 -78.7073 -14.8216 558.664 -114.155 459.099 -42.8388 PRESSAVG: 39989000 41.2843 -17.1436 28.25 -17.1436 -36.0637 21.4067 28.25 21.4067 6.68088 GPRESSAVG: 39989000 42.7382 -16.4574 27.7699 -17.4791 -35.9593 22.8101 26.9616 20.8657 6.20914 TIMING: 39989000 CPU: 12626.9, 0.00976854/step Wall: 12626.9, 0.00976854/step, 27.1647 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39989000 1925.1531 10515.2151 6907.8197 89.8820 -81637.6048 787.6745 0.0000 0.0000 24460.6249 -36951.2356 310.8488 -61411.8605 -36778.4793 310.9289 34.2581 61.7559 349650.5611 3.9672 4.3293 PRESSURE: 39989500 -152.309 -32.5367 -80.4468 -32.5367 -328.032 136.24 -80.4468 136.24 -774.177 GPRESSURE: 39989500 -268.812 16.8028 -137.524 -31.4804 -263.768 227.608 41.0275 -82.0518 -666.305 PRESSAVG: 39989500 57.5135 -60.8663 15.7913 -60.8663 -37.0364 52.7677 15.7913 52.7677 -1.58398 GPRESSAVG: 39989500 58.789 -63.1131 16.7825 -59.8726 -35.899 53.1958 13.8425 50.7558 -2.44644 TIMING: 39989500 CPU: 12631.7, 0.00972682/step Wall: 12631.7, 0.00972682/step, 27.0473 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39989500 1923.9539 10598.7047 6867.0494 93.5267 -81358.0486 457.9226 0.0000 0.0000 24336.6851 -37080.2062 309.2738 -61416.8913 -36901.7823 310.9095 -418.1726 -399.6285 349706.1785 6.2977 6.8145 LDB: ============= START OF LOAD BALANCING ============== 12635.8 LDB: ============== END OF LOAD BALANCING =============== 12635.8 LDB: =============== DONE WITH MIGRATION ================ 12635.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12636.2 LDB: Largest compute 2465 load 0.043977 is 13.3% of average load 0.331109 LDB: Average compute 0.012503 is 3.8% of average load 0.331109 LDB: TIME 12636.2 LOAD: AVG 0.331109 MAX 0.358379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12636.2 LOAD: AVG 0.331109 MAX 0.358379 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12636.2 LOAD: AVG 0.331109 MAX 0.349404 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12636.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12636.2 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: 39990000 568.412 53.1786 40.0254 53.1786 -156.143 453.492 40.0254 453.492 496.729 GPRESSURE: 39990000 647.702 39.2912 -78.6349 -89.5093 -17.9734 510.608 -20.7465 260.068 355.693 PRESSAVG: 39990000 89.2587 -25.1473 -11.5866 -25.1473 -69.4228 -12.2843 -11.5866 -12.2843 -11.8712 GPRESSAVG: 39990000 89.4845 -23.4375 -11.5922 -27.9545 -69.7203 -12.1229 -9.426 -9.3173 -11.6025 TIMING: 39990000 CPU: 12636.6, 0.00975795/step Wall: 12636.6, 0.00975795/step, 27.1325 hours remaining, 3890.511719 MB of memory 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 1888.4779 10378.2194 6908.4035 98.7587 -81554.3686 677.8280 0.0000 0.0000 24544.2880 -37058.3931 311.9120 -61602.6811 -36883.6370 310.8162 302.9994 328.4739 348930.6115 2.6549 2.7206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39990000 PRESSURE: 39990500 97.5711 -129.712 139.429 -129.712 -100.958 -46.1078 139.429 -46.1078 60.8841 GPRESSURE: 39990500 269.329 -18.2943 81.8939 -57.9715 -147.295 -92.2546 242.12 -19.9473 37.1524 PRESSAVG: 39990500 52.2031 24.818 -17.9385 24.818 -86.8623 36.6071 -17.9385 36.6071 7.08355 GPRESSAVG: 39990500 53.1766 24.7725 -18.3787 24.3046 -87.6566 36.5268 -17.1353 33.6106 6.78754 TIMING: 39990500 CPU: 12641.4, 0.00966939/step Wall: 12641.4, 0.00966939/step, 26.8849 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39990500 1895.7494 10429.7638 6927.6449 83.6431 -81544.3970 464.9515 0.0000 0.0000 24449.2396 -37293.4048 310.7041 -61742.6444 -37116.6150 309.6758 19.1658 53.0619 349927.3177 -9.1919 -9.2308 PRESSURE: 39991000 -76.5031 -198.619 155.958 -198.619 -79.0052 101.058 155.958 101.058 119.062 GPRESSURE: 39991000 113.418 -112.038 199.32 -333.393 -43.5981 101.668 5.36408 33.3388 18.2003 PRESSAVG: 39991000 73.4846 -10.7738 3.59843 -10.7738 -127.913 -80.6843 3.59843 -80.6843 35.7805 GPRESSAVG: 39991000 72.6672 -9.41697 3.34223 -10.6512 -128.02 -80.8336 3.94361 -78.411 34.8282 TIMING: 39991000 CPU: 12646.3, 0.00965312/step Wall: 12646.3, 0.00965312/step, 26.8384 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39991000 1877.9522 10315.3440 6887.1906 84.2938 -81320.7773 491.3528 0.0000 0.0000 24283.0387 -37381.6052 308.5920 -61664.6439 -37205.3248 308.9847 -12.1487 29.3400 349929.2807 -6.2161 -6.8415 LDB: ============= START OF LOAD BALANCING ============== 12651.3 LDB: ============== END OF LOAD BALANCING =============== 12651.3 LDB: =============== DONE WITH MIGRATION ================ 12651.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12651.7 LDB: Largest compute 2465 load 0.043795 is 13.2% of average load 0.331096 LDB: Average compute 0.012497 is 3.8% of average load 0.331096 LDB: TIME 12651.7 LOAD: AVG 0.331096 MAX 0.356699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12651.7 LOAD: AVG 0.331096 MAX 0.356699 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12651.7 LOAD: AVG 0.331096 MAX 0.350028 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12651.7 LDB: =============== DONE WITH MIGRATION ================ 12651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 39991500 564.479 117.171 216.512 117.171 -128.31 -104.165 216.512 -104.165 -392.057 GPRESSURE: 39991500 485.446 -151.301 234.578 178.158 -80.8779 51.1259 350.589 -90.5006 -331.032 PRESSAVG: 39991500 104.41 -62.9459 3.58989 -62.9459 -40.4679 17.3874 3.58989 17.3874 3.99112 GPRESSAVG: 39991500 102.872 -67.0355 2.50168 -61.7187 -42.3699 16.3261 1.84157 16.7301 3.50289 TIMING: 39991500 CPU: 12651.1, 0.00970449/step Wall: 12651.1, 0.00970448/step, 26.9798 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39991500 1864.1740 10350.4813 6892.1100 81.8289 -81967.4070 849.6191 0.0000 0.0000 24355.4181 -37573.7756 309.5118 -61929.1937 -37392.5448 307.6993 14.7041 24.5120 350278.7037 22.6445 21.3349 PRESSURE: 39992000 265.4 -138.68 -431.735 -138.68 -178.627 255.3 -431.735 255.3 -763.733 GPRESSURE: 39992000 156.552 -112.143 -372.525 47.9757 -104.808 221.284 -327.358 202.964 -662.478 PRESSAVG: 39992000 59.7185 -58.9186 15.4975 -58.9186 -49.5216 0.980244 15.4975 0.980244 17.1856 GPRESSAVG: 39992000 58.9521 -57.8955 15.0514 -59.6862 -51.105 2.07472 15.1083 -1.26471 16.9487 TIMING: 39992000 CPU: 12656, 0.00975501/step Wall: 12656, 0.00975501/step, 27.1189 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39992000 1925.4098 10496.9597 6859.5324 78.7595 -81501.4368 556.6209 0.0000 0.0000 24337.3735 -37246.7810 309.2825 -61584.1545 -37079.0083 309.3599 -225.6535 -203.5781 349717.7568 9.1275 8.2653 PRESSURE: 39992500 103.106 68.3452 -67.5741 68.3452 -48.6697 -389.816 -67.5741 -389.816 -223.363 GPRESSURE: 39992500 41.9034 283.523 -65.6074 27.7068 10.2407 -392.06 -1.17258 -351.78 -154.142 PRESSAVG: 39992500 120.392 -30.5401 -43.669 -30.5401 -69.9121 -59.2403 -43.669 -59.2403 -13.0825 GPRESSAVG: 39992500 117.59 -29.7484 -42.5117 -30.6288 -68.3119 -57.2211 -43.6855 -59.263 -11.6834 TIMING: 39992500 CPU: 12660.9, 0.00981684/step Wall: 12660.9, 0.00981684/step, 27.2895 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39992500 1875.7536 10355.5366 6913.2593 93.1100 -81533.2233 526.2988 0.0000 0.0000 24400.7833 -37368.4818 310.0883 -61769.2651 -37190.4009 309.4876 -56.3090 -33.9992 349620.1178 12.4657 12.5315 LDB: ============= START OF LOAD BALANCING ============== 12667 LDB: ============== END OF LOAD BALANCING =============== 12667 LDB: =============== DONE WITH MIGRATION ================ 12667 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12667.4 LDB: Largest compute 2465 load 0.048007 is 14.5% of average load 0.330439 LDB: Average compute 0.012484 is 3.8% of average load 0.330439 LDB: TIME 12667.4 LOAD: AVG 0.330439 MAX 0.366291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12667.4 LOAD: AVG 0.330439 MAX 0.366291 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12667.4 LOAD: AVG 0.330439 MAX 0.349959 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12667.4 LDB: =============== DONE WITH MIGRATION ================ 12667.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 39993000 125.449 183.967 -103.875 183.967 1.25697 -11.1028 -103.875 -11.1028 388.084 GPRESSURE: 39993000 10.8686 367.153 1.75854 119.513 148.467 62.6588 -240.27 -176.772 389.874 PRESSAVG: 39993000 63.5205 30.0077 20.8561 30.0077 -50.0228 -52.3913 20.8561 -52.3913 38.4176 GPRESSAVG: 39993000 64.4952 30.3105 19.0286 30.1669 -52.2807 -52.7407 20.6305 -50.975 38.4189 TIMING: 39993000 CPU: 12665.8, 0.00977397/step Wall: 12665.8, 0.00977397/step, 27.1689 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39993000 1936.1801 10447.0331 6804.9811 89.8621 -81500.5336 713.1960 0.0000 0.0000 24394.5904 -37114.6910 310.0096 -61509.2813 -36939.8163 309.2070 171.5966 183.0700 349956.0182 17.3051 16.8778 PRESSURE: 39993500 -299.046 312.154 331.291 312.154 -63.8882 352.725 331.291 352.725 -25.8473 GPRESSURE: 39993500 -311.863 318.274 302.999 274.678 -11.2511 317.391 165.691 209.669 -21.3266 PRESSAVG: 39993500 50.468 38.3353 64.544 38.3353 -36.6621 -57.1534 64.544 -57.1534 -1.46395 GPRESSAVG: 39993500 51.1587 37.7776 65.8496 39.4608 -35.6715 -58.8989 65.0208 -56.51 -0.847721 TIMING: 39993500 CPU: 12670.6, 0.00972622/step Wall: 12670.6, 0.00972622/step, 27.0349 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39993500 1878.1523 10475.1391 6838.4776 101.5328 -81252.4593 603.3745 0.0000 0.0000 24466.1081 -36889.6750 310.9185 -61355.7831 -36704.5836 311.0964 -129.5940 -114.8137 351202.7813 4.1140 4.8798 PRESSURE: 39994000 146.308 -151.497 -155.495 -151.497 677.823 -9.12831 -155.495 -9.12831 -502.861 GPRESSURE: 39994000 246.947 -88.5916 -190.937 -241.749 616.238 187.261 -208.9 -106.212 -470.042 PRESSAVG: 39994000 64.0927 -18.577 19.5371 -18.577 -39.3167 10.4933 19.5371 10.4933 -13.1037 GPRESSAVG: 39994000 64.7564 -15.7613 18.4763 -18.6612 -40.8725 9.39195 19.2456 8.17407 -15.0252 TIMING: 39994000 CPU: 12675.5, 0.0096654/step Wall: 12675.5, 0.00966539/step, 26.8644 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39994000 1923.9483 10497.0320 6864.8813 87.8809 -81234.4616 470.9958 0.0000 0.0000 24479.4342 -36910.2891 311.0878 -61389.7233 -36722.5945 311.1165 107.0903 131.0479 352836.2170 3.8908 2.9529 PRESSURE: 39994500 194.594 83.0309 340.166 83.0309 -123.455 279.156 340.166 279.156 359.448 GPRESSURE: 39994500 145.325 215.688 270.328 -8.39417 -81.3717 325.357 246.742 103.561 437.963 PRESSAVG: 39994500 104.002 -55.4879 54.9428 -55.4879 -61.5122 -12.512 54.9428 -12.512 -10.2076 GPRESSAVG: 39994500 102.272 -56.4932 53.3895 -56.219 -60.7758 -9.26878 57.0137 -13.5959 -10.2855 TIMING: 39994500 CPU: 12680.3, 0.00968739/step Wall: 12680.3, 0.00968739/step, 26.9242 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39994500 1880.2259 10443.3175 6843.8104 84.6617 -81261.0122 517.5755 0.0000 0.0000 24510.9324 -36980.4887 311.4881 -61491.4211 -36801.5510 310.7694 143.5290 167.3054 350566.6782 10.7607 10.4036 LDB: ============= START OF LOAD BALANCING ============== 12682.5 LDB: ============== END OF LOAD BALANCING =============== 12682.5 LDB: =============== DONE WITH MIGRATION ================ 12682.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12682.9 LDB: Largest compute 2465 load 0.043431 is 13.2% of average load 0.329579 LDB: Average compute 0.012455 is 3.8% of average load 0.329579 LDB: TIME 12682.9 LOAD: AVG 0.329579 MAX 0.357811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12682.9 LOAD: AVG 0.329579 MAX 0.357811 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12682.9 LOAD: AVG 0.329579 MAX 0.349118 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12682.9 LDB: =============== DONE WITH MIGRATION ================ 12682.9 Info: useSync: 1 useProxySync: 0 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 153.773 -5.18573 -92.4029 -5.18573 -240.712 319.588 -92.4029 319.588 474.149 GPRESSURE: 39995000 223.694 -87.5016 -141.179 -69.7113 -263.558 165.763 -89.0066 500.094 497.065 PRESSAVG: 39995000 68.929 -50.0485 21.1381 -50.0485 -75.9835 -34.8305 21.1381 -34.8305 -7.00026 GPRESSAVG: 39995000 68.9996 -50.3677 21.2147 -50.8154 -74.8819 -36.077 20.031 -33.8266 -7.72244 TIMING: 39995000 CPU: 12685.2, 0.00982236/step Wall: 12685.2, 0.00982236/step, 27.298 hours remaining, 3890.511719 MB of memory 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 1857.0093 10448.0517 6844.3441 91.4717 -81441.5794 365.9275 0.0000 0.0000 24438.7432 -37396.0319 310.5707 -61834.7751 -37206.6365 309.8098 129.0701 152.4005 349486.8701 -4.6849 -4.5349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39995000 PRESSURE: 39995500 479.849 -21.5227 -31.7035 -21.5227 360.562 -132.945 -31.7035 -132.945 377.132 GPRESSURE: 39995500 577.705 -8.59129 55.497 1.41372 357.676 12.5986 -13.3935 -80.5945 338.564 PRESSAVG: 39995500 74.7312 -20.4154 -57.8581 -20.4154 -31.1315 -0.53941 -57.8581 -0.53941 -14.6492 GPRESSAVG: 39995500 73.9033 -19.7759 -56.2515 -22.101 -31.1039 -0.985627 -58.2065 1.58037 -13.2748 TIMING: 39995500 CPU: 12690.1, 0.00970811/step Wall: 12690.1, 0.00970811/step, 26.9791 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39995500 1877.5374 10471.7143 6876.6228 83.6760 -81611.5290 555.5741 0.0000 0.0000 24410.7133 -37335.6911 310.2145 -61746.4044 -37153.7755 309.5154 405.8480 424.6483 349658.6592 9.6502 9.8415 PRESSURE: 39996000 255.254 -22.237 -128.805 -22.237 270.184 204.486 -128.805 204.486 365.189 GPRESSURE: 39996000 193.592 -77.7767 -124.295 -103.748 243.04 64.5718 -17.8722 227.854 458.88 PRESSAVG: 39996000 21.5132 -47.4188 -4.99356 -47.4188 33.6169 -25.4384 -4.99356 -25.4384 2.22023 GPRESSAVG: 39996000 20.8054 -46.7734 -5.34544 -46.8422 32.9267 -24.55 -4.82122 -24.737 1.85495 TIMING: 39996000 CPU: 12695, 0.00978264/step Wall: 12695, 0.00978264/step, 27.1849 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39996000 1884.9284 10415.6981 6846.6349 95.0432 -81413.2205 434.9849 0.0000 0.0000 24434.9970 -37300.9340 310.5231 -61735.9310 -37119.8191 309.1593 296.8756 298.5040 349617.9551 19.1168 18.5290 LDB: ============= START OF LOAD BALANCING ============== 12698.1 LDB: ============== END OF LOAD BALANCING =============== 12698.1 LDB: =============== DONE WITH MIGRATION ================ 12698.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12698.5 LDB: Largest compute 2465 load 0.042197 is 12.8% of average load 0.330318 LDB: Average compute 0.012457 is 3.8% of average load 0.330318 LDB: TIME 12698.5 LOAD: AVG 0.330318 MAX 0.369898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12698.5 LOAD: AVG 0.330318 MAX 0.369898 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12698.5 LOAD: AVG 0.330318 MAX 0.349798 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12698.5 LDB: =============== DONE WITH MIGRATION ================ 12698.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 39996500 -374.224 212.617 54.4552 212.617 -525.543 210.691 54.4552 210.691 29.1898 GPRESSURE: 39996500 -492.01 139.377 52.4891 282.893 -394.22 148.983 85.8538 184.007 117.087 PRESSAVG: 39996500 15.9558 -50.9759 -58.305 -50.9759 -31.5236 -13.0545 -58.305 -13.0545 -2.2002 GPRESSAVG: 39996500 15.9169 -53.3818 -56.2862 -50.2692 -31.5835 -14.7712 -57.6548 -14.2532 -0.45381 TIMING: 39996500 CPU: 12699.8, 0.00974626/step Wall: 12699.8, 0.00974626/step, 27.0824 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39996500 1902.9505 10292.0686 6827.2006 95.4814 -81412.1902 475.9104 0.0000 0.0000 24397.4802 -37421.0986 310.0464 -61818.5788 -37241.3498 309.5079 -290.1924 -256.3812 350510.4752 -5.9227 -5.3735 PRESSURE: 39997000 214.638 254.122 -108.339 254.122 -334.146 297.003 -108.339 297.003 413.473 GPRESSURE: 39997000 216.02 172.374 -20.7978 223.715 -288.446 204.086 -43.4335 258.906 412.068 PRESSAVG: 39997000 -15.2218 -22.1603 -46.3662 -22.1603 -21.4168 -5.79078 -46.3662 -5.79078 -16.839 GPRESSAVG: 39997000 -15.6574 -23.0395 -44.8572 -22.441 -21.4393 -6.51748 -44.7842 -6.76084 -16.8708 TIMING: 39997000 CPU: 12704.7, 0.0097394/step Wall: 12704.7, 0.0097394/step, 27.062 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39997000 1944.2036 10444.2958 6903.8912 85.9642 -81943.1208 772.8051 0.0000 0.0000 24442.4947 -37349.4660 310.6184 -61791.9608 -37176.4548 310.1249 97.9882 113.2140 349049.1653 -17.8259 -17.9892 PRESSURE: 39997500 -79.0893 162.754 -264.862 162.754 -133.457 437.907 -264.862 437.907 -66.3937 GPRESSURE: 39997500 -81.0541 139.006 -257.67 -68.7221 -190.852 473.943 -310.732 442.068 12.7545 PRESSAVG: 39997500 19.1174 -27.6167 -49.9768 -27.6167 -41.4219 20.8652 -49.9768 20.8652 -0.75305 GPRESSAVG: 39997500 19.7923 -27.0172 -48.078 -27.9157 -42.4942 20.6576 -51.5468 20.2568 -0.81014 TIMING: 39997500 CPU: 12709.5, 0.00965224/step Wall: 12709.5, 0.00965224/step, 26.8185 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39997500 1912.0775 10351.2055 6925.3693 96.8241 -81582.8571 662.9829 0.0000 0.0000 24309.3912 -37325.0067 308.9269 -61634.3979 -37151.5298 308.7273 -92.9800 -86.3837 351082.8936 -7.6858 -7.8374 LDB: ============= START OF LOAD BALANCING ============== 12713.7 LDB: ============== END OF LOAD BALANCING =============== 12713.7 LDB: =============== DONE WITH MIGRATION ================ 12713.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12714.1 LDB: Largest compute 2465 load 0.042514 is 12.9% of average load 0.329705 LDB: Average compute 0.012462 is 3.8% of average load 0.329705 LDB: TIME 12714.1 LOAD: AVG 0.329705 MAX 0.35411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12714.1 LOAD: AVG 0.329705 MAX 0.35411 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12714.1 LOAD: AVG 0.329705 MAX 0.34784 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12714.1 LDB: =============== DONE WITH MIGRATION ================ 12714.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 39998000 -461.982 -3.2257 193.899 -3.2257 -729.423 8.00689 193.899 8.00689 -847.425 GPRESSURE: 39998000 -467.068 134.716 7.2167 -63.031 -614.692 -169.356 249.368 30.4262 -799.454 PRESSAVG: 39998000 11.2259 21.3691 -25.728 21.3691 20.3267 -11.8638 -25.728 -11.8638 15.0953 GPRESSAVG: 39998000 11.0249 21.1809 -26.5143 20.2552 20.9236 -13.0048 -25.195 -11.543 14.7466 TIMING: 39998000 CPU: 12714.4, 0.00967537/step Wall: 12714.4, 0.00967537/step, 26.8814 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39998000 1943.2510 10421.6064 6819.7494 83.2196 -81378.3484 518.0557 0.0000 0.0000 24419.1097 -37173.3567 310.3212 -61592.4664 -36994.1164 309.5394 -679.6099 -627.0716 350790.3225 15.5493 15.5650 PRESSURE: 39998500 -349.084 164.951 274.628 164.951 -399.566 -112.821 274.628 -112.821 -350.852 GPRESSURE: 39998500 -302.385 235.297 202.913 52.8939 -250.602 -143.228 141.484 -155.362 -424.365 PRESSAVG: 39998500 11.6841 -16.8614 11.6803 -16.8614 -53.0294 9.02324 11.6803 9.02324 3.27473 GPRESSAVG: 39998500 10.641 -17.6384 12.2719 -15.5623 -51.862 10.1457 11.7274 9.84726 1.82456 TIMING: 39998500 CPU: 12719.2, 0.00970798/step Wall: 12719.2, 0.00970798/step, 26.9706 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39998500 1990.4992 10427.6520 6856.8704 73.1668 -81156.0440 421.2141 0.0000 0.0000 24229.7513 -37156.8902 307.9148 -61386.6416 -36977.0021 311.1188 -366.5006 -325.7838 350064.6654 -12.6902 -13.1322 PRESSURE: 39999000 56.3791 254.282 225.179 254.282 -258.154 -173.48 225.179 -173.48 -349.974 GPRESSURE: 39999000 58.6709 71.8133 367.481 292.917 -115.676 -115.638 189.877 -163.435 -372.783 PRESSAVG: 39999000 19.2627 -25.0124 -22.1433 -25.0124 -17.9275 52.7507 -22.1433 52.7507 -46.5644 GPRESSAVG: 39999000 18.0094 -22.6398 -20.8 -25.109 -19.3088 55.8022 -20.3706 53.4703 -45.4309 TIMING: 39999000 CPU: 12724.1, 0.00968121/step Wall: 12724.1, 0.00968121/step, 26.8949 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39999000 1906.1994 10433.9060 6848.2637 91.3589 -81411.4713 534.1990 0.0000 0.0000 24650.1328 -36947.4115 313.2571 -61597.5443 -36768.1094 310.4587 -183.9161 -143.2627 350106.0853 -15.0764 -15.5768 LDB: ============= START OF LOAD BALANCING ============== 12729.2 LDB: ============== END OF LOAD BALANCING =============== 12729.2 LDB: =============== DONE WITH MIGRATION ================ 12729.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12729.6 LDB: Largest compute 116 load 0.043770 is 13.2% of average load 0.332272 LDB: Average compute 0.012534 is 3.8% of average load 0.332272 LDB: TIME 12729.6 LOAD: AVG 0.332272 MAX 0.362725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12729.6 LOAD: AVG 0.332272 MAX 0.362725 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12729.6 LOAD: AVG 0.332272 MAX 0.350099 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12729.6 LDB: =============== DONE WITH MIGRATION ================ 12729.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 39999500 -105.749 95.5613 -451.446 95.5613 -235.055 26.204 -451.446 26.204 -362.57 GPRESSURE: 39999500 51.4527 34.609 -419.185 235.246 -262.837 -3.12375 -460.734 -24.8016 -419.26 PRESSAVG: 39999500 17.3669 -30.2915 3.66925 -30.2915 -19.5349 21.0412 3.66925 21.0412 11.632 GPRESSAVG: 39999500 16.8505 -30.9022 3.7904 -32.4418 -21.3835 21.6215 2.86679 19.5374 10.8802 TIMING: 39999500 CPU: 12728.9, 0.00970278/step Wall: 12728.9, 0.00970278/step, 26.9535 hours remaining, 3890.511719 MB of memory in use. ENERGY: 39999500 1929.5766 10523.9735 6830.2519 100.7592 -81210.6091 373.1124 0.0000 0.0000 24425.4128 -37027.5227 310.4013 -61452.9355 -36848.3540 311.5868 -234.4581 -210.2149 348572.2744 3.1547 2.1158 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 25.0768 -156.242 -99.5871 -156.242 -353.753 140.67 -99.5871 140.67 -478.367 GPRESSURE: 40000000 -42.1369 200.189 123.127 -150.424 -274.397 -7.84663 -146.968 124.997 -456.327 PRESSAVG: 40000000 81.4763 -15.0764 6.57365 -15.0764 6.96181 -24.627 6.57365 -24.627 14.0049 GPRESSAVG: 40000000 80.8359 -15.1464 6.05889 -13.084 6.81367 -24.4114 7.97206 -22.2781 13.1486 TIMING: 40000000 CPU: 12733.8, 0.00973868/step Wall: 12733.8, 0.00973868/step, 27.0519 hours remaining, 3890.511719 MB of memory 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 1886.6340 10392.7291 6888.9089 97.2025 -81272.2665 485.6818 0.0000 0.0000 24556.2809 -36964.8292 312.0644 -61521.1101 -36791.8529 311.7030 -269.0145 -257.6205 349928.7898 34.1477 33.5994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000000 PRESSURE: 40000500 489.674 73.8841 210.884 73.8841 199.018 116.984 210.884 116.984 -140.257 GPRESSURE: 40000500 444.777 172.047 260.083 100.934 310.673 120.462 194.658 109.261 -230.575 PRESSAVG: 40000500 15.6205 60.5594 10.54 60.5594 -45.8558 13.2361 10.54 13.2361 32.3585 GPRESSAVG: 40000500 16.0805 60.1305 10.0091 59.784 -46.4574 14.1712 10.4136 11.806 31.7061 TIMING: 40000500 CPU: 12738.6, 0.00969711/step Wall: 12738.6, 0.00969711/step, 26.9351 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40000500 1860.3852 10481.1719 6802.3690 95.4038 -81620.4296 709.1600 0.0000 0.0000 24557.1638 -37114.7760 312.0756 -61671.9398 -36934.3893 309.8872 182.8116 174.9586 349488.2244 0.7077 0.4431 LDB: ============= START OF LOAD BALANCING ============== 12744.8 LDB: ============== END OF LOAD BALANCING =============== 12744.8 LDB: =============== DONE WITH MIGRATION ================ 12744.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12745.1 LDB: Largest compute 2465 load 0.042262 is 12.8% of average load 0.329817 LDB: Average compute 0.012446 is 3.8% of average load 0.329817 LDB: TIME 12745.1 LOAD: AVG 0.329817 MAX 0.35117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12745.2 LOAD: AVG 0.329817 MAX 0.35117 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12745.2 LOAD: AVG 0.329817 MAX 0.349116 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12745.2 LDB: =============== DONE WITH MIGRATION ================ 12745.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40001000 -689.559 2.04787 246.053 2.04787 -476.064 -7.42157 246.053 -7.42157 174.556 GPRESSURE: 40001000 -521.428 -73.615 101.124 -137.728 -469.054 54.5863 95.5891 -157.522 51.3868 PRESSAVG: 40001000 5.98356 -20.7264 20.8198 -20.7264 -28.3635 16.4936 20.8198 16.4936 -8.9789 GPRESSAVG: 40001000 7.33184 -19.5495 21.4598 -21.4274 -27.4228 16.1753 20.5914 17.6682 -10.1872 TIMING: 40001000 CPU: 12743.6, 0.00981663/step Wall: 12743.6, 0.00981663/step, 27.2657 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40001000 1889.5988 10423.5649 6783.8070 87.2118 -81513.0677 719.6222 0.0000 0.0000 24297.7482 -37311.5149 308.7789 -61609.2631 -37134.7302 309.4022 -330.3557 -313.0317 350627.6609 -10.4529 -10.0927 PRESSURE: 40001500 -1159.84 40.1175 183.873 40.1175 -609.759 -30.4113 183.873 -30.4113 -499.087 GPRESSURE: 40001500 -1143.33 130.194 177.981 20.1177 -546.775 -57.4848 80.651 143.829 -527.689 PRESSAVG: 40001500 74.7633 -46.6109 23.4271 -46.6109 -38.0955 -13.3693 23.4271 -13.3693 -11.8819 GPRESSAVG: 40001500 74.3409 -46.5215 24.6038 -46.6416 -38.8256 -14.3992 23.5161 -12.6637 -10.593 TIMING: 40001500 CPU: 12748.4, 0.00975435/step Wall: 12748.4, 0.00975435/step, 27.0914 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40001500 1897.1559 10486.6306 6898.2725 87.6552 -81159.9604 293.2129 0.0000 0.0000 24380.0084 -37117.0250 309.8243 -61497.0334 -36941.1997 309.1801 -756.2289 -739.2653 351424.6771 8.2620 8.3074 PRESSURE: 40002000 201.043 26.8966 -55.5697 26.8966 -453.338 -21.8933 -55.5697 -21.8933 -338.903 GPRESSURE: 40002000 109.555 148.212 -153.117 -142.995 -328.507 169.442 -56.3696 -203.348 -282.533 PRESSAVG: 40002000 24.2003 -13.9546 26.9765 -13.9546 -34.6707 -27.8967 26.9765 -27.8967 4.6047 GPRESSAVG: 40002000 23.9192 -14.2397 26.5714 -12.553 -33.6205 -25.5878 27.2751 -29.4162 4.74182 TIMING: 40002000 CPU: 12753.3, 0.00974136/step Wall: 12753.3, 0.00974136/step, 27.0539 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40002000 1904.2941 10580.1800 6848.7414 87.8050 -81524.2240 573.5484 0.0000 0.0000 24165.5599 -37364.0951 307.0991 -61529.6551 -37192.0322 309.0960 -197.0662 -167.1614 350536.3166 -1.9552 -1.6532 PRESSURE: 40002500 110.088 76.6929 -284.175 76.6929 68.7054 12.4121 -284.175 12.4121 483.85 GPRESSURE: 40002500 115.749 -78.8006 -251.164 164.611 146.679 -123.95 -231.881 10.3214 479.743 PRESSAVG: 40002500 -3.4092 -16.1629 -21.2965 -16.1629 4.45256 2.61342 -21.2965 2.61342 9.58307 GPRESSAVG: 40002500 -4.21242 -16.1307 -21.9964 -15.4773 5.21957 0.653631 -20.2375 3.02195 8.6406 TIMING: 40002500 CPU: 12758.1, 0.00964872/step Wall: 12758.1, 0.00964872/step, 26.7953 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40002500 1875.0089 10330.7836 6905.7167 91.1222 -81610.3957 696.7799 0.0000 0.0000 24409.5282 -37301.4562 310.1995 -61710.9844 -37111.1505 309.0584 220.8811 247.3903 351612.3280 3.5421 3.2159 LDB: ============= START OF LOAD BALANCING ============== 12760.3 LDB: ============== END OF LOAD BALANCING =============== 12760.3 LDB: =============== DONE WITH MIGRATION ================ 12760.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12760.7 LDB: Largest compute 2465 load 0.047339 is 14.3% of average load 0.330685 LDB: Average compute 0.012452 is 3.8% of average load 0.330685 LDB: TIME 12760.7 LOAD: AVG 0.330685 MAX 0.35532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12760.7 LOAD: AVG 0.330685 MAX 0.35532 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12760.7 LOAD: AVG 0.330685 MAX 0.349736 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12760.7 LDB: =============== DONE WITH MIGRATION ================ 12760.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40003000 -306.426 175.857 -79.065 175.857 -194.403 -23.5369 -79.065 -23.5369 356.562 GPRESSURE: 40003000 -219.762 105.405 -44.0394 90.2415 -184.561 -18.8916 5.52236 -98.0664 357.975 PRESSAVG: 40003000 74.2793 8.77815 -2.78089 8.77815 -35.6512 -55.1568 -2.78089 -55.1568 17.1629 GPRESSAVG: 40003000 73.3801 13.1271 -1.55906 7.89925 -36.5889 -57.3398 -2.475 -55.1619 17.3656 TIMING: 40003000 CPU: 12763, 0.00973335/step Wall: 12763, 0.00973335/step, 27.029 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40003000 1922.9293 10487.1399 6873.3774 89.9143 -81220.9406 357.5497 0.0000 0.0000 24280.2657 -37209.7642 308.5568 -61490.0299 -37035.8302 308.6547 -48.0889 -15.4492 351027.8337 18.5970 18.0522 PRESSURE: 40003500 -139.952 -309.003 15.6208 -309.003 -217.807 202.652 15.6208 202.652 -131.883 GPRESSURE: 40003500 23.6077 -228.556 133.71 -221.511 -369.845 43.796 9.99845 327.902 -123.725 PRESSAVG: 40003500 -30.6648 22.3546 35.4531 22.3546 -22.0493 -61.6247 35.4531 -61.6247 -14.1808 GPRESSAVG: 40003500 -30.2127 20.3658 35.2302 23.9411 -22.6162 -61.785 34.6251 -62.4234 -15.3219 TIMING: 40003500 CPU: 12767.8, 0.00965797/step Wall: 12767.8, 0.00965797/step, 26.8183 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40003500 1931.2275 10237.2889 6883.0547 98.1382 -81187.8934 368.7689 0.0000 0.0000 24322.5459 -37346.8693 309.0941 -61669.4152 -37163.3168 308.9172 -163.2138 -156.6542 351298.2025 -22.2983 -22.7169 PRESSURE: 40004000 -147.863 95.384 -198.887 95.384 -614.312 233.423 -198.887 233.423 -175.408 GPRESSURE: 40004000 -108.45 277.321 -154.507 358.63 -522.623 27.9357 -33.297 287.262 -225.611 PRESSAVG: 40004000 76.1911 34.1208 25.6585 34.1208 -70.2535 -70.1999 25.6585 -70.1999 0.110411 GPRESSAVG: 40004000 76.2112 33.5344 25.3066 35.5457 -69.4996 -68.9185 26.8769 -71.5608 0.610859 TIMING: 40004000 CPU: 12772.7, 0.00977323/step Wall: 12772.7, 0.00977323/step, 27.137 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40004000 1849.6540 10445.9438 6904.0110 93.0161 -81613.7204 568.8259 0.0000 0.0000 24206.2546 -37546.0150 307.6162 -61752.2696 -37373.2474 309.0334 -312.5278 -285.5614 349231.9665 2.0160 2.4408 LDB: ============= START OF LOAD BALANCING ============== 12775.9 LDB: ============== END OF LOAD BALANCING =============== 12775.9 LDB: =============== DONE WITH MIGRATION ================ 12775.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12776.3 LDB: Largest compute 2465 load 0.044419 is 13.5% of average load 0.329973 LDB: Average compute 0.012526 is 3.8% of average load 0.329973 LDB: TIME 12776.3 LOAD: AVG 0.329973 MAX 0.358525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12776.3 LOAD: AVG 0.329973 MAX 0.358525 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12776.3 LOAD: AVG 0.329973 MAX 0.349577 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12776.3 LDB: =============== DONE WITH MIGRATION ================ 12776.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40004500 89.4323 -34.0813 136.513 -34.0813 -77.8495 -165.594 136.513 -165.594 -6.46698 GPRESSURE: 40004500 54.4688 -191.685 151.315 -6.93995 86.8612 -278.884 -49.5079 -164.549 44.2017 PRESSAVG: 40004500 43.8373 -0.86908 12.4185 -0.86908 -61.9616 -13.3719 12.4185 -13.3719 2.58212 GPRESSAVG: 40004500 44.2101 -3.90815 11.6513 -0.237669 -61.766 -13.9574 12.8646 -12.8111 0.877471 TIMING: 40004500 CPU: 12777.6, 0.00981353/step Wall: 12777.6, 0.00981353/step, 27.2475 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40004500 1909.1099 10471.8051 6869.4376 104.1670 -82007.6890 773.4698 0.0000 0.0000 24470.9026 -37408.7970 310.9794 -61879.6995 -37233.3367 309.7986 1.7052 61.8439 349990.7660 -5.1807 -5.5595 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 307.626 91.4239 0.275788 91.4239 161.077 -38.8018 0.275788 -38.8018 -496.971 GPRESSURE: 40005000 228.982 33.39 110.398 52.3322 276.619 -148.053 -181.756 -1.37195 -424.171 PRESSAVG: 40005000 23.5884 -3.43812 4.64851 -3.43812 -22.2667 -50.3775 4.64851 -50.3775 -16.2179 GPRESSAVG: 40005000 22.8873 -2.73827 4.80813 -4.34214 -20.628 -48.5369 4.50451 -50.7029 -16.0299 TIMING: 40005000 CPU: 12782.7, 0.0100883/step Wall: 12782.7, 0.0100883/step, 28.0089 hours remaining, 3890.511719 MB of memory 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 1898.6539 10442.5986 6860.3108 101.0322 -81554.5795 631.7687 0.0000 0.0000 24335.9386 -37284.2768 309.2643 -61620.2154 -37112.8086 309.5714 -9.4227 27.1433 348681.2968 -4.9654 -4.5902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40005000 PRESSURE: 40005500 -230.074 -496.489 -57.5543 -496.489 -415.962 -65.8888 -57.5543 -65.8888 -130.85 GPRESSURE: 40005500 -248.516 -534.353 62.2232 -434.804 -415.896 -62.8867 82.4234 69.0774 -98.1292 PRESSAVG: 40005500 84.5808 7.88137 6.28343 7.88137 -20.1341 12.736 6.28343 12.736 4.30946 GPRESSAVG: 40005500 87.1821 7.83669 6.94335 7.20211 -18.0779 14.1956 7.57864 11.4558 3.61477 TIMING: 40005500 CPU: 12787.5, 0.00976867/step Wall: 12787.5, 0.00976867/step, 27.1203 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40005500 1938.4357 10452.0741 6856.9677 84.1606 -81457.3344 649.8476 0.0000 0.0000 24370.7060 -37105.1428 309.7061 -61475.8488 -36932.1218 311.0924 -258.9620 -254.1805 348955.8240 22.9187 24.2397 LDB: ============= START OF LOAD BALANCING ============== 12791.7 LDB: ============== END OF LOAD BALANCING =============== 12791.7 LDB: =============== DONE WITH MIGRATION ================ 12791.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12792.1 LDB: Largest compute 2465 load 0.047321 is 14.3% of average load 0.330954 LDB: Average compute 0.012474 is 3.8% of average load 0.330954 LDB: TIME 12792.1 LOAD: AVG 0.330954 MAX 0.35963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12792.1 LOAD: AVG 0.330954 MAX 0.35963 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12792.1 LOAD: AVG 0.330954 MAX 0.350598 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12792.1 LDB: =============== DONE WITH MIGRATION ================ 12792.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40006000 809.577 -114.913 111.353 -114.913 440.357 -167.909 111.353 -167.909 198.648 GPRESSURE: 40006000 778.775 -98.7721 11.1226 -130.721 556.728 -212.445 149.101 -313.766 219.645 PRESSAVG: 40006000 -3.29103 4.59871 7.46688 4.59871 -41.3001 10.2264 7.46688 10.2264 -7.76948 GPRESSAVG: 40006000 -1.52669 2.31868 8.83265 5.54791 -41.3678 9.00494 8.02781 8.4238 -7.69013 TIMING: 40006000 CPU: 12792.4, 0.00978987/step Wall: 12792.4, 0.00978987/step, 27.1778 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40006000 1901.6774 10276.7353 6832.9176 100.4715 -81562.6078 762.7438 0.0000 0.0000 24283.3662 -37404.6960 308.5962 -61688.0623 -37230.8616 309.4429 482.8605 518.3830 349904.2163 -17.4535 -16.8615 PRESSURE: 40006500 408.711 161.853 101.916 161.853 237.73 -258.942 101.916 -258.942 24.2378 GPRESSURE: 40006500 387.966 257.685 6.42872 30.8405 333.134 -315.773 110.981 -203.313 -41.8703 PRESSAVG: 40006500 -27.71 49.5494 -19.6803 49.5494 17.6282 -18.5137 -19.6803 -18.5137 8.45691 GPRESSAVG: 40006500 -28.8111 50.5974 -22.6141 49.5274 18.381 -18.4115 -21.0748 -15.9189 7.63847 TIMING: 40006500 CPU: 12797.3, 0.00974072/step Wall: 12797.3, 0.00974072/step, 27.04 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40006500 1920.7996 10328.0838 6834.9139 85.9106 -81465.2780 658.2652 0.0000 0.0000 24352.7479 -37284.5569 309.4779 -61637.3049 -37101.1578 309.1421 223.5594 226.4099 348421.2443 -0.5416 -0.9306 PRESSURE: 40007000 -669.475 537.469 -68.312 537.469 -275.632 290.706 -68.312 290.706 117.599 GPRESSURE: 40007000 -554.51 431.054 -148.974 527.12 -329.557 103.122 -75.827 192.903 28.3929 PRESSAVG: 40007000 -17.8821 75.495 4.74498 75.495 71.5386 2.93375 4.74498 2.93375 26.2158 GPRESSAVG: 40007000 -17.2182 73.8047 6.34803 76.9364 70.2551 1.94448 5.59775 4.69991 25.0807 TIMING: 40007000 CPU: 12802.2, 0.0097716/step Wall: 12802.2, 0.0097716/step, 27.1243 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40007000 1882.0837 10395.4834 6862.9922 87.9198 -81667.2063 414.7346 0.0000 0.0000 24395.5511 -37628.4414 310.0218 -62023.9925 -37448.8055 309.2556 -275.8358 -285.2249 347876.1843 26.6241 26.0392 LDB: ============= START OF LOAD BALANCING ============== 12807.3 LDB: ============== END OF LOAD BALANCING =============== 12807.3 LDB: =============== DONE WITH MIGRATION ================ 12807.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12807.7 LDB: Largest compute 107 load 0.042065 is 12.7% of average load 0.331761 LDB: Average compute 0.012479 is 3.8% of average load 0.331761 LDB: TIME 12807.7 LOAD: AVG 0.331761 MAX 0.358966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12807.7 LOAD: AVG 0.331761 MAX 0.358966 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12807.7 LOAD: AVG 0.331761 MAX 0.351092 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12807.7 LDB: =============== DONE WITH MIGRATION ================ 12807.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40007500 357.891 -83.0499 -34.0644 -83.0499 313.654 90.6036 -34.0644 90.6036 471.992 GPRESSURE: 40007500 464.805 -108.89 -128.553 -1.87448 263.841 -45.9471 18.5012 224.191 463.294 PRESSAVG: 40007500 -81.1065 52.6825 38.1919 52.6825 48.8536 -20.705 38.1919 -20.705 0.0573619 GPRESSAVG: 40007500 -81.1462 52.1061 38.3706 51.2786 48.0123 -21.7493 36.9329 -21.4766 0.0364576 TIMING: 40007500 CPU: 12807.1, 0.00983904/step Wall: 12807.1, 0.00983904/step, 27.3102 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40007500 1891.7740 10502.1982 6908.2000 89.3592 -81927.0093 730.2437 0.0000 0.0000 24367.2602 -37437.9740 309.6623 -61805.2342 -37256.6016 308.4272 381.1791 397.3131 347816.7639 -10.7318 -11.0325 PRESSURE: 40008000 184.787 -291.536 -528.484 -291.536 219.089 -285.709 -528.484 -285.709 -106.381 GPRESSURE: 40008000 338.876 -225.377 -479.955 -249.788 182.545 -172.71 -464.572 -246.571 -145.853 PRESSAVG: 40008000 -4.35644 -14.5925 -35.712 -14.5925 16.6039 4.93096 -35.712 4.93096 9.63837 GPRESSAVG: 40008000 -4.11429 -14.2573 -35.8644 -16.0175 17.9416 5.25976 -37.049 4.92078 9.00564 TIMING: 40008000 CPU: 12812, 0.00980164/step Wall: 12812, 0.00980164/step, 27.205 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40008000 1924.5859 10414.8158 6819.3195 83.7117 -81671.3048 625.9637 0.0000 0.0000 24470.5750 -37332.3331 310.9753 -61802.9082 -37159.2432 310.0535 99.1650 125.1894 348538.4478 7.2953 7.6110 PRESSURE: 40008500 -456.866 -24.8498 262.728 -24.8498 -10.1727 283.703 262.728 283.703 -177.324 GPRESSURE: 40008500 -464.682 27.0608 233.717 -161.944 -27.2587 434.795 150.421 369.971 -15.3417 PRESSAVG: 40008500 -12.8217 10.6108 -20.7516 10.6108 14.0945 -25.1217 -20.7516 -25.1217 -0.37746 GPRESSAVG: 40008500 -13.6422 10.1505 -22.3143 10.7756 12.7971 -25.7325 -20.4556 -25.188 0.553964 TIMING: 40008500 CPU: 12816.9, 0.00982742/step Wall: 12816.9, 0.00982742/step, 27.2752 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40008500 1855.8284 10457.0885 6848.6263 88.8779 -81428.3884 510.9881 0.0000 0.0000 24270.3310 -37396.6481 308.4305 -61666.9791 -37216.7397 309.6173 -214.7875 -169.0942 348728.4355 0.2984 -0.0970 LDB: ============= START OF LOAD BALANCING ============== 12823.1 LDB: ============== END OF LOAD BALANCING =============== 12823.1 LDB: =============== DONE WITH MIGRATION ================ 12823.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12823.4 LDB: Largest compute 2465 load 0.044831 is 13.6% of average load 0.330275 LDB: Average compute 0.012501 is 3.8% of average load 0.330275 LDB: TIME 12823.4 LOAD: AVG 0.330275 MAX 0.359738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12823.4 LOAD: AVG 0.330275 MAX 0.359738 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12823.5 LOAD: AVG 0.330275 MAX 0.349144 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12823.5 LDB: =============== DONE WITH MIGRATION ================ 12823.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40009000 -39.8886 -49.1566 112.365 -49.1566 168.646 241.096 112.365 241.096 169.797 GPRESSURE: 40009000 -114.742 -124.276 -124.234 291.524 128.18 333.953 318.714 174.796 320.704 PRESSAVG: 40009000 -12.9526 2.1283 29.9086 2.1283 -60.6675 38.1908 29.9086 38.1908 22.7601 GPRESSAVG: 40009000 -11.0941 0.974231 29.0061 3.53325 -60.1697 39.6527 30.1315 38.5929 24.0403 TIMING: 40009000 CPU: 12821.9, 0.00986264/step Wall: 12821.9, 0.00986264/step, 27.3716 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40009000 1845.9170 10375.8235 6881.8829 94.9736 -81185.1531 339.4742 0.0000 0.0000 24544.1370 -37102.9450 311.9101 -61647.0820 -36926.9712 309.9030 99.5180 111.3807 348959.9117 -16.9533 -15.7412 PRESSURE: 40009500 257.268 91.6206 -347.897 91.6206 1.90581 157.491 -347.897 157.491 -710.31 GPRESSURE: 40009500 244.959 149.099 -456.725 166.45 49.5923 -32.4814 -289.216 273.922 -699.574 PRESSAVG: 40009500 50.8913 66.7947 -17.1008 66.7947 3.81819 18.2001 -17.1008 18.2001 36.5072 GPRESSAVG: 40009500 50.7405 67.3602 -16.5703 67.7253 4.32719 16.5807 -17.2497 18.2688 33.8379 TIMING: 40009500 CPU: 12826.8, 0.00983022/step Wall: 12826.8, 0.00983022/step, 27.2802 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40009500 1933.4929 10322.1370 6857.3014 75.9211 -81498.2853 524.1253 0.0000 0.0000 24445.0376 -37340.2700 310.6507 -61785.3076 -37158.2063 310.8865 -150.3787 -135.0079 349044.9820 30.4056 29.6352 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 451.954 75.4834 89.0894 75.4834 -288.891 44.2143 89.0894 44.2143 463.587 GPRESSURE: 40010000 562.223 131.579 70.9518 194.843 -271.739 23.3616 45.6708 -62.0828 393.172 PRESSAVG: 40010000 -31.0324 31.5018 -17.9177 31.5018 -24.7311 53.0225 -17.9177 53.0225 0.36235 GPRESSAVG: 40010000 -29.7844 30.8023 -18.9477 31.2889 -26.0992 55.1018 -18.0716 52.9011 1.8808 TIMING: 40010000 CPU: 12831.7, 0.00988939/step Wall: 12831.7, 0.00988939/step, 27.4431 hours remaining, 3890.511719 MB of memory 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 1906.0555 10568.8208 6838.9537 90.6195 -81282.3176 352.7774 0.0000 0.0000 24369.2080 -37155.8826 309.6871 -61525.0906 -36980.8992 309.9193 208.8835 227.8854 348198.8930 -18.4670 -18.0009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40010000 PRESSURE: 40010500 -770.368 145.323 -334.809 145.323 -35.1968 -392.846 -334.809 -392.846 -232.672 GPRESSURE: 40010500 -584.148 133.598 -428.467 102.605 43.3235 -326.267 -352.716 -331.546 -342.356 PRESSAVG: 40010500 5.61942 66.8309 -4.7551 66.8309 11.6518 -10.6223 -4.7551 -10.6223 37.921 GPRESSAVG: 40010500 5.19081 65.653 -5.28779 64.3144 12.0219 -10.5152 -5.27214 -11.114 36.2907 TIMING: 40010500 CPU: 12836.7, 0.00989355/step Wall: 12836.7, 0.00989355/step, 27.4532 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40010500 1957.4545 10521.0408 6915.4367 91.7636 -81191.1736 395.1824 0.0000 0.0000 24412.0848 -36898.2108 310.2320 -61310.2956 -36722.7053 311.3953 -346.0791 -294.3934 350066.9707 18.3974 17.8345 LDB: ============= START OF LOAD BALANCING ============== 12838.9 LDB: ============== END OF LOAD BALANCING =============== 12838.9 LDB: =============== DONE WITH MIGRATION ================ 12838.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12839.2 LDB: Largest compute 2465 load 0.045584 is 13.9% of average load 0.328879 LDB: Average compute 0.012491 is 3.8% of average load 0.328879 LDB: TIME 12839.3 LOAD: AVG 0.328879 MAX 0.35907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12839.3 LOAD: AVG 0.328879 MAX 0.35907 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12839.3 LOAD: AVG 0.328879 MAX 0.348399 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12839.3 LDB: =============== DONE WITH MIGRATION ================ 12839.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40011000 57.1732 44.4671 -146.184 44.4671 215.682 270.062 -146.184 270.062 -349.06 GPRESSURE: 40011000 -114.538 -90.1778 -175.148 -19.9773 190.281 352.069 -169.757 211.948 -135.007 PRESSAVG: 40011000 -39.2959 17.9983 -99.3293 17.9983 3.57554 24.6966 -99.3293 24.6966 19.8166 GPRESSAVG: 40011000 -38.4743 17.3464 -100.631 18.1636 1.96786 24.6808 -98.155 25.057 20.7029 TIMING: 40011000 CPU: 12841.5, 0.00975686/step Wall: 12841.5, 0.00975685/step, 27.0726 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40011000 1860.1830 10292.8513 6820.2190 88.7091 -81562.3485 758.7964 0.0000 0.0000 24491.2795 -37250.3103 311.2384 -61741.5898 -37075.1592 311.2836 -25.4016 -19.7546 349961.3485 -5.3013 -5.2679 PRESSURE: 40011500 466.766 65.2762 -265.479 65.2762 110.545 188.691 -265.479 188.691 389.081 GPRESSURE: 40011500 352.026 -157.435 -190.913 147.223 271.816 236.707 -410.028 81.7172 375.465 PRESSAVG: 40011500 38.7025 -7.6527 -65.9048 -7.6527 18.9475 -9.63157 -65.9048 -9.63157 22.1739 GPRESSAVG: 40011500 37.6057 -9.88225 -63.787 -5.5032 19.1856 -8.08637 -67.5191 -10.8802 22.3136 TIMING: 40011500 CPU: 12846.4, 0.00978181/step Wall: 12846.4, 0.00978181/step, 27.1405 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40011500 1902.4523 10428.8089 6870.8708 80.2700 -81554.7418 820.0328 0.0000 0.0000 24510.7718 -36941.5352 311.4861 -61452.3070 -36767.1891 311.2398 322.1310 333.1022 349629.1809 26.6080 26.3683 PRESSURE: 40012000 -136.76 114.798 208.223 114.798 -332.082 87.8858 208.223 87.8858 73.8544 GPRESSURE: 40012000 -43.6737 24.5793 218.178 -42.6676 -369.598 -85.7873 344.994 31.6714 82.2261 PRESSAVG: 40012000 16.1777 36.1389 -15.8468 36.1389 -25.6999 -5.76785 -15.8468 -5.76785 -14.0151 GPRESSAVG: 40012000 16.9833 36.3573 -16.417 35.7033 -26.2254 -7.01209 -15.4492 -4.50684 -12.9289 TIMING: 40012000 CPU: 12851.3, 0.0097458/step Wall: 12851.3, 0.0097458/step, 27.0392 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40012000 1932.7732 10468.9045 6850.7733 87.2564 -81572.0664 700.9939 0.0000 0.0000 24465.0701 -37066.2951 310.9053 -61531.3651 -36898.2426 310.9915 -131.6627 -110.3485 348596.0349 -7.8458 -7.3903 LDB: ============= START OF LOAD BALANCING ============== 12854.5 LDB: ============== END OF LOAD BALANCING =============== 12854.5 LDB: =============== DONE WITH MIGRATION ================ 12854.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12854.9 LDB: Largest compute 2463 load 0.044873 is 13.6% of average load 0.329383 LDB: Average compute 0.012495 is 3.8% of average load 0.329383 LDB: TIME 12854.9 LOAD: AVG 0.329383 MAX 0.352929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12854.9 LOAD: AVG 0.329383 MAX 0.352929 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12854.9 LOAD: AVG 0.329383 MAX 0.347741 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12854.9 LDB: =============== DONE WITH MIGRATION ================ 12854.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40012500 -651.473 -82.1942 47.8849 -82.1942 -349.533 -169.372 47.8849 -169.372 138.701 GPRESSURE: 40012500 -600.851 -4.31 202.96 -182.462 -340.202 -199.903 224.219 -313.153 177.453 PRESSAVG: 40012500 26.945 26.9463 8.03804 26.9463 -21.049 14.1 8.03804 14.1 -8.2435 GPRESSAVG: 40012500 27.5618 28.7341 7.89044 25.4277 -20.7766 15.0075 10.251 13.4663 -9.67633 TIMING: 40012500 CPU: 12856.2, 0.00979598/step Wall: 12856.2, 0.00979598/step, 27.177 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40012500 1933.2068 10351.5949 6861.9173 85.2003 -81228.0849 506.9052 0.0000 0.0000 24681.4676 -36807.7928 313.6553 -61489.2604 -36631.4746 311.2951 -287.4350 -254.5332 351187.7296 -0.7825 -0.9637 PRESSURE: 40013000 -50.6968 83.7287 173.996 83.7287 -79.4491 -21.6681 173.996 -21.6681 -168.827 GPRESSURE: 40013000 -108.389 148.775 260.592 23.2187 -35.5787 50.8714 188.2 -8.08238 -81.2393 PRESSAVG: 40013000 56.916 79.6925 -25.2859 79.6925 -47.7885 -2.32977 -25.2859 -2.32977 4.17122 GPRESSAVG: 40013000 57.075 80.656 -25.8797 78.6795 -48.8601 -0.592158 -26.6476 -2.20865 2.64431 TIMING: 40013000 CPU: 12861.1, 0.00974728/step Wall: 12861.1, 0.00974728/step, 27.0406 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40013000 1916.6095 10372.2089 6854.1445 87.4147 -81018.8983 436.8355 0.0000 0.0000 24193.0769 -37158.6083 307.4488 -61351.6852 -36981.6255 311.3884 -99.6577 -75.0690 350508.0853 4.4329 3.6197 PRESSURE: 40013500 -36.9014 -259.225 85.4029 -259.225 519.281 170.643 85.4029 170.643 -74.7353 GPRESSURE: 40013500 -152.902 -317.038 8.52923 -246.531 634.072 49.9769 48.1197 120.788 40.2442 PRESSAVG: 40013500 -19.0597 30.0637 -33.1979 30.0637 -7.07826 -12.0488 -33.1979 -12.0488 13.7063 GPRESSAVG: 40013500 -20.2994 29.4512 -32.8202 32.3651 -7.79285 -12.7343 -33.0292 -14.8706 13.943 TIMING: 40013500 CPU: 12865.9, 0.0097217/step Wall: 12865.9, 0.0097217/step, 26.9683 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40013500 1909.9448 10373.1469 6858.9735 91.3978 -81742.7927 722.1042 0.0000 0.0000 24408.8506 -37378.3749 310.1909 -61787.2255 -37203.4512 309.5443 135.8815 173.8044 349404.4947 -4.1439 -4.7164 LDB: ============= START OF LOAD BALANCING ============== 12870.1 LDB: ============== END OF LOAD BALANCING =============== 12870.1 LDB: =============== DONE WITH MIGRATION ================ 12870.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12870.5 LDB: Largest compute 77 load 0.042629 is 12.9% of average load 0.329896 LDB: Average compute 0.012479 is 3.8% of average load 0.329896 LDB: TIME 12870.5 LOAD: AVG 0.329896 MAX 0.357287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12870.5 LOAD: AVG 0.329896 MAX 0.357287 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12870.5 LOAD: AVG 0.329896 MAX 0.349085 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12870.5 LDB: =============== DONE WITH MIGRATION ================ 12870.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40014000 -71.399 -428.309 -256.746 -428.309 -453.308 72.2966 -256.746 72.2966 411.667 GPRESSURE: 40014000 -74.3353 -405.626 -284.777 -402.888 -302.801 156.582 -192.203 -40.9446 392.052 PRESSAVG: 40014000 -15.6926 -3.2505 20.3698 -3.2505 22.3996 25.6516 20.3698 25.6516 5.23487 GPRESSAVG: 40014000 -16.9392 -3.42094 20.3893 -3.00105 23.4435 25.4056 20.1851 27.7493 4.12126 TIMING: 40014000 CPU: 12870.8, 0.00978289/step Wall: 12870.8, 0.00978289/step, 27.1366 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40014000 1932.1078 10461.8138 6828.4951 91.4244 -81786.2638 685.5665 0.0000 0.0000 24652.9049 -37133.9514 313.2923 -61786.8563 -36949.6087 309.9754 -37.6799 4.9718 349126.7646 3.9806 3.5418 PRESSURE: 40014500 35.6738 -254.934 -393.248 -254.934 636.125 -86.2226 -393.248 -86.2226 578.777 GPRESSURE: 40014500 245.561 -180.071 -267.879 -198.61 658.305 -75.6612 -166.549 -71.8073 472.39 PRESSAVG: 40014500 -24.9633 -17.7222 37.4287 -17.7222 51.4018 7.98106 37.4287 7.98106 -9.23944 GPRESSAVG: 40014500 -22.308 -18.6958 37.5551 -18.0678 50.6811 8.86116 38.7626 7.88123 -8.20085 TIMING: 40014500 CPU: 12875.7, 0.0097409/step Wall: 12875.7, 0.0097409/step, 27.0188 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40014500 1899.6949 10367.9577 6825.1837 82.8077 -81546.8382 717.0552 0.0000 0.0000 24583.8358 -37070.3031 312.4146 -61654.1389 -36888.4487 310.2351 416.8586 458.7520 349646.4356 5.7330 6.7241 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 -562.428 96.7318 -161.076 96.7318 -283.579 -21.2837 -161.076 -21.2837 32.3431 GPRESSURE: 40015000 -543.048 174.794 -115.799 -79.0847 -251.121 -107.213 -39.7646 85.7819 17.3393 PRESSAVG: 40015000 -71.4408 10.9824 32.5226 10.9824 11.4383 -4.52068 32.5226 -4.52068 -4.17864 GPRESSAVG: 40015000 -72.8619 11.5992 34.0675 9.95141 12.4067 -5.85057 31.5516 -5.17391 -2.58803 TIMING: 40015000 CPU: 12880.6, 0.00976004/step Wall: 12880.6, 0.00976004/step, 27.0706 hours remaining, 3890.511719 MB of memory 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 1907.5146 10562.5884 6860.3571 95.2440 -81329.0751 583.6025 0.0000 0.0000 24154.6132 -37165.1553 306.9600 -61319.7685 -36996.3526 310.3036 -271.2214 -258.9432 351684.6321 -21.3937 -21.0144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40015000 LDB: ============= START OF LOAD BALANCING ============== 12885.7 LDB: ============== END OF LOAD BALANCING =============== 12885.7 LDB: =============== DONE WITH MIGRATION ================ 12885.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12886.1 LDB: Largest compute 2465 load 0.042186 is 12.7% of average load 0.331537 LDB: Average compute 0.012482 is 3.8% of average load 0.331537 LDB: TIME 12886.1 LOAD: AVG 0.331537 MAX 0.365432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12886.1 LOAD: AVG 0.331537 MAX 0.365432 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12886.1 LOAD: AVG 0.331537 MAX 0.350948 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12886.1 LDB: =============== DONE WITH MIGRATION ================ 12886.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40015500 399.228 14.023 -345.978 14.023 -284.026 -55.7172 -345.978 -55.7172 462.797 GPRESSURE: 40015500 207.584 -13.28 -358.309 -109.318 -100.961 14.9579 -261.697 -106.687 548.349 PRESSAVG: 40015500 -25.9426 26.6683 0.148882 26.6683 7.20994 26.4461 0.148882 26.4461 17.25 GPRESSAVG: 40015500 -26.8232 26.558 -3.06125 25.279 9.26847 26.6953 -0.27947 27.0521 16.6936 TIMING: 40015500 CPU: 12885.5, 0.00973801/step Wall: 12885.5, 0.00973801/step, 27.0081 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40015500 1893.4548 10394.2371 6804.6828 90.6664 -81317.7470 541.7118 0.0000 0.0000 24354.1485 -37238.8456 309.4957 -61592.9940 -37056.7984 310.6956 192.6664 218.3242 349809.4063 -0.4942 -0.2871 PRESSURE: 40016000 258.699 -92.5799 -168.016 -92.5799 -334.524 -263.502 -168.016 -263.502 168.416 GPRESSURE: 40016000 226.091 -30.2814 -313.937 103.089 -165.323 -148.059 -144.777 -67.6866 123.823 PRESSAVG: 40016000 -15.2607 53.8418 -88.5769 53.8418 41.8455 -16.7243 -88.5769 -16.7243 -20.9934 GPRESSAVG: 40016000 -15.9899 50.5368 -88.1262 55.2412 43.0178 -16.5212 -90.217 -18.6615 -23.1083 TIMING: 40016000 CPU: 12890.3, 0.00974278/step Wall: 12890.3, 0.00974278/step, 27.02 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40016000 1929.9783 10377.0374 6884.8161 101.6794 -81655.8786 564.1893 0.0000 0.0000 24371.0356 -37427.1424 309.7103 -61798.1781 -37255.9417 309.1443 30.8639 61.5305 349306.4514 1.8638 1.3065 PRESSURE: 40016500 -163.289 -105.125 -30.3553 -105.125 -168.133 86.9703 -30.3553 86.9703 49.2883 GPRESSURE: 40016500 25.765 -172.219 56.6607 -109.592 -270.418 116.178 -118.576 326.037 90.0686 PRESSAVG: 40016500 -20.1839 -24.9487 -67.6004 -24.9487 41.449 3.94663 -67.6004 3.94663 26.034 GPRESSAVG: 40016500 -21.0402 -21.4852 -68.4482 -25.9814 39.698 4.34497 -68.943 6.51848 27.3836 TIMING: 40016500 CPU: 12895.2, 0.00971386/step Wall: 12895.2, 0.00971386/step, 26.9384 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40016500 1928.4127 10465.8198 6885.9954 79.7489 -81497.4721 548.8020 0.0000 0.0000 24557.6707 -37031.0225 312.0821 -61588.6932 -36861.4907 309.9571 -94.0448 -51.5283 347614.0643 15.7664 15.3471 LDB: ============= START OF LOAD BALANCING ============== 12901.3 LDB: ============== END OF LOAD BALANCING =============== 12901.3 LDB: =============== DONE WITH MIGRATION ================ 12901.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12901.7 LDB: Largest compute 2465 load 0.045646 is 13.8% of average load 0.330688 LDB: Average compute 0.012494 is 3.8% of average load 0.330688 LDB: TIME 12901.7 LOAD: AVG 0.330688 MAX 0.359446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12901.7 LOAD: AVG 0.330688 MAX 0.359446 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12901.7 LOAD: AVG 0.330688 MAX 0.350215 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12901.7 LDB: =============== DONE WITH MIGRATION ================ 12901.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40017000 422.509 -207.472 -504.418 -207.472 95.4724 -153.703 -504.418 -153.703 406.533 GPRESSURE: 40017000 400.518 -310.411 -562.067 -95.5815 64.211 -127.339 -362.509 -153.138 497.926 PRESSAVG: 40017000 23.7806 43.1846 -25.4523 43.1846 -14.9415 16.6049 -25.4523 16.6049 13.9827 GPRESSAVG: 40017000 24.6419 42.1344 -26.6085 43.1535 -12.6428 14.8963 -24.7563 15.0644 14.6142 TIMING: 40017000 CPU: 12900.1, 0.0097649/step Wall: 12900.1, 0.0097649/step, 27.0786 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40017000 1898.1148 10519.3006 6838.2624 87.6653 -81213.4760 440.1823 0.0000 0.0000 24502.5301 -36927.4206 311.3813 -61429.9507 -36744.2800 310.5063 308.1716 320.8852 349279.7685 7.6073 8.8711 PRESSURE: 40017500 -301.348 -334.028 -398.727 -334.028 -131.41 -27.2813 -398.727 -27.2813 -98.9803 GPRESSURE: 40017500 -271.825 -368.456 -378.304 -267.446 -179.876 21.9557 -356.018 -125.926 -113.873 PRESSAVG: 40017500 75.3626 -17.1875 -63.9687 -17.1875 -75.0586 -36.2739 -63.9687 -36.2739 -6.10605 GPRESSAVG: 40017500 74.2033 -18.2668 -63.5405 -18.7109 -76.551 -35.9776 -64.4902 -35.8438 -4.89699 TIMING: 40017500 CPU: 12904.9, 0.00969412/step Wall: 12904.9, 0.00969412/step, 26.881 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40017500 1916.8546 10463.9535 6832.1694 79.6480 -81249.6452 588.0247 0.0000 0.0000 24420.0387 -36948.9562 310.3330 -61368.9949 -36776.5386 311.3367 -177.2459 -188.5248 350119.8403 -1.9340 -2.4149 PRESSURE: 40018000 -315.022 106.674 108.802 106.674 638.615 -76.6694 108.802 -76.6694 543.024 GPRESSURE: 40018000 -208.263 -44.3289 18.1203 161.651 573.546 94.0304 149.736 -290.745 518.252 PRESSAVG: 40018000 -5.93118 1.97743 -31.9034 1.97743 -20.9559 11.8614 -31.9034 11.8614 4.64363 GPRESSAVG: 40018000 -5.41348 1.01805 -33.2926 -0.725348 -21.8689 13.9154 -30.2858 12.5527 4.24705 TIMING: 40018000 CPU: 12909.7, 0.00967282/step Wall: 12909.7, 0.00967282/step, 26.8206 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40018000 1892.4994 10463.8374 6817.9058 93.2723 -81599.7232 730.5300 0.0000 0.0000 24638.7781 -36962.9000 313.1128 -61601.6781 -36778.4418 311.2297 288.8725 294.5119 349291.1774 -7.4145 -7.6785 PRESSURE: 40018500 145.851 -304.167 366.662 -304.167 -109.819 268.12 366.662 268.12 717.135 GPRESSURE: 40018500 281.866 -190.43 338.395 -349.17 -147.354 351.877 537.194 186.218 641.696 PRESSAVG: 40018500 26.033 29.1821 -24.1612 29.1821 22.3735 8.03598 -24.1612 8.03598 -12.5004 GPRESSAVG: 40018500 25.2421 28.7872 -24.5129 29.5639 22.9418 6.98416 -22.7108 6.84634 -13.5311 TIMING: 40018500 CPU: 12914.6, 0.00972559/step Wall: 12914.6, 0.00972559/step, 26.9655 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40018500 1919.6553 10321.3670 6850.3129 90.7198 -81512.3339 817.8544 0.0000 0.0000 24628.1527 -36884.2718 312.9778 -61512.4245 -36705.5677 311.5632 251.0556 258.7362 350641.4908 11.9687 11.5510 LDB: ============= START OF LOAD BALANCING ============== 12916.8 LDB: ============== END OF LOAD BALANCING =============== 12916.8 LDB: =============== DONE WITH MIGRATION ================ 12916.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12917.2 LDB: Largest compute 2465 load 0.043170 is 13.1% of average load 0.330211 LDB: Average compute 0.012440 is 3.8% of average load 0.330211 LDB: TIME 12917.2 LOAD: AVG 0.330211 MAX 0.35538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12917.2 LOAD: AVG 0.330211 MAX 0.35538 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12917.2 LOAD: AVG 0.330211 MAX 0.3497 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12917.2 LDB: =============== DONE WITH MIGRATION ================ 12917.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40019000 -311.915 -115.782 -260.155 -115.782 -2.79037 123.943 -260.155 123.943 182.51 GPRESSURE: 40019000 -172.817 -93.2653 -288.339 -52.4845 -48.268 158.862 -294.303 194.854 146.143 PRESSAVG: 40019000 22.9441 57.1889 43.5201 57.1889 -3.35327 8.84024 43.5201 8.84024 14.5987 GPRESSAVG: 40019000 21.9977 55.472 45.0817 56.8942 -2.39374 8.55279 40.6838 7.68411 15.3754 TIMING: 40019000 CPU: 12919.5, 0.00980744/step Wall: 12919.5, 0.00980744/step, 27.1911 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40019000 1940.6618 10428.7162 6862.6274 92.2573 -81424.1621 671.9896 0.0000 0.0000 24425.0304 -37002.8795 310.3965 -61427.9098 -36833.4092 311.3525 -44.0650 -24.9806 349788.6911 11.3965 11.6598 PRESSURE: 40019500 -107.453 -12.1721 79.9058 -12.1721 -337.293 -274.07 79.9058 -274.07 -318.194 GPRESSURE: 40019500 -159.638 19.9715 16.5161 83.4292 -141.128 -378.914 92.5986 -374.062 -418.809 PRESSAVG: 40019500 6.29001 29.8244 45.0164 29.8244 -68.5224 -24.7312 45.0164 -24.7312 16.5752 GPRESSAVG: 40019500 6.87745 29.1617 45.0232 32.9483 -67.9146 -25.8197 44.7168 -22.5747 16.9102 TIMING: 40019500 CPU: 12924.4, 0.00979136/step Wall: 12924.4, 0.00979136/step, 27.1452 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40019500 1884.0280 10601.6242 6826.8979 97.6892 -81234.3785 407.5888 0.0000 0.0000 24334.4170 -37082.1334 309.2449 -61416.5504 -36896.2986 311.1506 -254.3134 -239.8581 350208.3442 -15.2191 -14.7090 PRESSURE: 40020000 342.975 94.1628 -137.134 94.1628 -421.68 -2.00629 -137.134 -2.00629 -37.9656 GPRESSURE: 40020000 372.408 264.947 -101.074 -164.274 -183.233 -107.638 -54.9928 45.0393 -172.645 PRESSAVG: 40020000 -5.3112 -31.36 24.3654 -31.36 -4.31816 19.289 24.3654 19.289 -10.6286 GPRESSAVG: 40020000 -4.08733 -32.3372 25.0968 -32.9533 -3.08888 16.8989 23.8047 19.9797 -9.22752 TIMING: 40020000 CPU: 12929.3, 0.00974352/step Wall: 12929.3, 0.00974352/step, 27.0112 hours remaining, 3890.511719 MB of memory 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 1920.9289 10412.4604 6896.1428 91.6788 -81581.8507 666.3969 0.0000 0.0000 24584.3551 -37009.8878 312.4212 -61594.2429 -36831.2259 311.4555 -38.8904 5.5102 349040.8118 -6.7526 -5.4679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40020000 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 LDB: ============= START OF LOAD BALANCING ============== 12932.5 LDB: ============== END OF LOAD BALANCING =============== 12932.5 LDB: =============== DONE WITH MIGRATION ================ 12932.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12932.8 LDB: Largest compute 2463 load 0.038751 is 11.7% of average load 0.330937 LDB: Average compute 0.012471 is 3.8% of average load 0.330937 LDB: TIME 12932.8 LOAD: AVG 0.330937 MAX 0.35271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12932.8 LOAD: AVG 0.330937 MAX 0.35271 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12932.9 LOAD: AVG 0.330937 MAX 0.350395 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12932.9 LDB: =============== DONE WITH MIGRATION ================ 12932.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40020500 -628.098 134.864 -108.95 134.864 -123.692 -92.8563 -108.95 -92.8563 -573.879 GPRESSURE: 40020500 -646.26 -45.788 -124.686 80.0594 9.19475 -83.2636 -144.903 -75.897 -632.785 PRESSAVG: 40020500 19.2091 11.7367 63.9393 11.7367 -33.7884 7.47879 63.9393 7.47879 -25.2715 GPRESSAVG: 40020500 19.9023 12.8526 62.4722 13.7267 -34.8383 7.26966 64.5227 6.26383 -26.0181 TIMING: 40020500 CPU: 12934.2, 0.00981263/step Wall: 12934.2, 0.00981263/step, 27.2014 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40020500 1878.6209 10575.5572 6845.0039 98.5701 -81225.6869 458.1343 0.0000 0.0000 24371.4051 -36998.3955 309.7150 -61369.8005 -36821.4838 311.2570 -441.8896 -423.2834 350106.9508 -13.2836 -13.6514 PRESSURE: 40021000 -33.2098 174.929 91.4452 174.929 381.207 -95.3525 91.4452 -95.3525 -477.873 GPRESSURE: 40021000 20.6933 -50.4518 148.07 109.419 424.664 -73.1686 61.4155 -109.731 -507.479 PRESSAVG: 40021000 10.6596 -3.07771 0.0737777 -3.07771 2.71239 15.3052 0.0737777 15.3052 -0.66764 GPRESSAVG: 40021000 12.1116 -4.29898 -0.717249 -2.7315 3.58022 13.932 0.368847 15.7549 0.990506 TIMING: 40021000 CPU: 12939.1, 0.00977428/step Wall: 12939.1, 0.00977428/step, 27.0938 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40021000 1926.8385 10423.5297 6878.0462 83.4934 -81300.3582 585.0582 0.0000 0.0000 24326.3405 -37077.0517 309.1423 -61403.3922 -36907.3934 310.7559 -43.2919 -20.7073 351064.0880 4.2348 5.5608 PRESSURE: 40021500 451.831 -207.741 -277.812 -207.741 478.624 -144.021 -277.812 -144.021 148.235 GPRESSURE: 40021500 424.717 -250.758 -190.102 -236.647 485.86 -99.2267 -292.331 -287.739 159.615 PRESSAVG: 40021500 48.8073 14.2278 14.0281 14.2278 -41.7365 -26.0567 14.0281 -26.0567 2.10074 GPRESSAVG: 40021500 46.5948 14.0232 12.0871 13.1203 -41.4969 -26.607 12.5345 -26.1213 3.62961 TIMING: 40021500 CPU: 12943.9, 0.00975081/step Wall: 12943.9, 0.00975081/step, 27.0274 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40021500 1918.1281 10474.4587 6854.9150 100.8765 -81410.3830 653.3436 0.0000 0.0000 24351.6578 -37057.0032 309.4640 -61408.6610 -36874.1502 310.3171 359.5633 356.7306 349828.4294 3.0572 2.9092 LDB: ============= START OF LOAD BALANCING ============== 12948.1 LDB: ============== END OF LOAD BALANCING =============== 12948.1 LDB: =============== DONE WITH MIGRATION ================ 12948.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12948.5 LDB: Largest compute 2465 load 0.043457 is 13.1% of average load 0.330830 LDB: Average compute 0.012506 is 3.8% of average load 0.330830 LDB: TIME 12948.5 LOAD: AVG 0.33083 MAX 0.353903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12948.5 LOAD: AVG 0.33083 MAX 0.353903 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12948.5 LOAD: AVG 0.33083 MAX 0.350474 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12948.5 LDB: =============== DONE WITH MIGRATION ================ 12948.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40022000 -155.198 -29.8297 -11.0375 -29.8297 -470.212 52.729 -11.0375 52.729 -332.033 GPRESSURE: 40022000 -156.943 -70.6287 121.962 -277.707 -346.39 236.955 65.8557 135.518 -383.547 PRESSAVG: 40022000 82.4206 80.8613 -12.6367 80.8613 -75.6975 -1.32553 -12.6367 -1.32553 7.28859 GPRESSAVG: 40022000 82.8424 81.8533 -9.69278 77.9025 -75.5363 0.0650321 -15.4148 -0.322309 7.26396 TIMING: 40022000 CPU: 12948.8, 0.00972744/step Wall: 12948.8, 0.00972744/step, 26.9612 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40022000 1861.1030 10543.8830 6812.6509 80.1849 -81377.5423 503.8225 0.0000 0.0000 24210.2601 -37365.6378 307.6671 -61575.8979 -37190.8412 309.9508 -319.1473 -295.6270 350676.7482 4.6706 4.8567 PRESSURE: 40022500 -320.468 -58.2824 8.77502 -58.2824 -15.5771 -186.866 8.77502 -186.866 90.0214 GPRESSURE: 40022500 -189.235 -116.181 148.003 -225.991 -221.557 -284.771 138.917 -68.7858 261.02 PRESSAVG: 40022500 23.6105 44.7248 -4.76933 44.7248 -21.8634 -13.0836 -4.76933 -13.0836 -18.4196 GPRESSAVG: 40022500 24.3284 45.2146 -6.71555 45.841 -22.7936 -13.6546 -3.67275 -13.0105 -19.9677 TIMING: 40022500 CPU: 12953.7, 0.00972198/step Wall: 12953.7, 0.00972198/step, 26.9447 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40022500 1892.0453 10420.3337 6858.4840 81.5323 -81516.8015 560.8168 0.0000 0.0000 24387.2471 -37316.3424 309.9163 -61703.5894 -37140.7831 309.0590 -82.0080 -49.9241 350074.2213 -5.5575 -6.1443 PRESSURE: 40023000 -713.366 62.1496 -195.621 62.1496 -560.97 280.947 -195.621 280.947 -684.565 GPRESSURE: 40023000 -497.695 107.758 -34.068 221.695 -669.431 133.496 -230.839 462.354 -728.01 PRESSAVG: 40023000 52.881 70.12 -56.2322 70.12 -8.00872 30.1827 -56.2322 30.1827 -19.249 GPRESSAVG: 40023000 53.0171 72.7361 -54.5267 71.8637 -8.57542 29.8677 -56.844 30.6095 -19.3497 TIMING: 40023000 CPU: 12958.5, 0.00971786/step Wall: 12958.5, 0.00971786/step, 26.932 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40023000 1953.0186 10362.4381 6778.8800 91.2039 -81507.1854 541.4418 0.0000 0.0000 24173.4065 -37606.7965 307.1988 -61780.2031 -37439.0594 308.8515 -652.9666 -631.7121 350236.4078 8.5411 8.3640 LDB: ============= START OF LOAD BALANCING ============== 12963.6 LDB: ============== END OF LOAD BALANCING =============== 12963.6 LDB: =============== DONE WITH MIGRATION ================ 12963.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12964 LDB: Largest compute 2465 load 0.043058 is 13.0% of average load 0.330715 LDB: Average compute 0.012486 is 3.8% of average load 0.330715 LDB: TIME 12964 LOAD: AVG 0.330715 MAX 0.358022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12964 LOAD: AVG 0.330715 MAX 0.358022 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12964 LOAD: AVG 0.330715 MAX 0.350403 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12964 LDB: =============== DONE WITH MIGRATION ================ 12964 Info: useSync: 1 useProxySync: 0 PRESSURE: 40023500 29.1076 59.1898 62.387 59.1898 38.7005 -362.077 62.387 -362.077 -301.346 GPRESSURE: 40023500 84.9674 44.4953 -3.46254 -186.344 36.6896 -472.973 263.097 -298.9 -284.399 PRESSAVG: 40023500 -9.4249 24.2284 2.08468 24.2284 -31.5135 5.52015 2.08468 5.52015 -34.332 GPRESSAVG: 40023500 -7.90095 24.6152 0.553934 24.0721 -31.4948 5.92956 4.37328 4.98092 -33.7336 TIMING: 40023500 CPU: 12963.4, 0.00975345/step Wall: 12963.4, 0.00975345/step, 27.0292 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40023500 1834.7561 10433.6957 6838.7145 86.1586 -81317.7849 508.4273 0.0000 0.0000 24199.3965 -37416.6362 307.5291 -61616.0327 -37239.6272 307.3529 -77.8459 -54.2472 350061.8684 -25.0902 -24.3765 PRESSURE: 40024000 153.225 53.5761 -308.571 53.5761 112.337 -235.916 -308.571 -235.916 104.651 GPRESSURE: 40024000 62.1337 120.819 -464.451 68.0335 218.658 -259.749 -306.658 -247.15 143.687 PRESSAVG: 40024000 -3.02705 34.0651 6.88354 34.0651 -29.7017 -8.96623 6.88354 -8.96623 40.2833 GPRESSAVG: 40024000 -4.13584 34.2678 6.0015 34.1543 -28.4564 -8.2492 6.62632 -7.19841 40.0148 TIMING: 40024000 CPU: 12968.3, 0.00971787/step Wall: 12968.3, 0.00971787/step, 26.9293 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40024000 1938.9739 10469.1584 6857.4081 106.6065 -81557.0060 611.5306 0.0000 0.0000 24339.0600 -37234.2684 309.3039 -61573.3284 -37060.5660 309.8242 123.4043 141.4927 350304.4843 2.5182 2.4742 PRESSURE: 40024500 -708.009 -318.134 380.672 -318.134 -21.3489 233.134 380.672 233.134 -201.539 GPRESSURE: 40024500 -569.647 -372.393 221.192 -289.037 5.74756 368.592 458.648 149.236 -285.738 PRESSAVG: 40024500 -5.8556 33.72 44.0419 33.72 53.8744 -42.3805 44.0419 -42.3805 11.1247 GPRESSAVG: 40024500 -6.31105 31.9833 41.9232 33.3378 52.2546 -42.7134 45.0405 -40.9264 9.97779 TIMING: 40024500 CPU: 12973.1, 0.00969943/step Wall: 12973.1, 0.00969943/step, 26.8769 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40024500 1917.7548 10509.0623 6870.8173 81.9118 -81196.3999 356.5981 0.0000 0.0000 24331.4622 -37128.7935 309.2074 -61460.2556 -36956.4207 310.0986 -310.2988 -283.2125 350092.6770 19.7145 18.6404 LDB: ============= START OF LOAD BALANCING ============== 12979.2 LDB: ============== END OF LOAD BALANCING =============== 12979.2 LDB: =============== DONE WITH MIGRATION ================ 12979.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12979.6 LDB: Largest compute 2465 load 0.043831 is 13.3% of average load 0.330228 LDB: Average compute 0.012463 is 3.8% of average load 0.330228 LDB: TIME 12979.6 LOAD: AVG 0.330228 MAX 0.357785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12979.6 LOAD: AVG 0.330228 MAX 0.357785 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12979.6 LOAD: AVG 0.330228 MAX 0.34957 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12979.6 LDB: =============== DONE WITH MIGRATION ================ 12979.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40025000 -162.346 148.565 258.679 148.565 510.027 -18.3574 258.679 -18.3574 133.508 GPRESSURE: 40025000 -221.348 255.121 238.558 202.018 532.097 31.1633 100.376 58.4522 201.857 PRESSAVG: 40025000 55.4348 2.51226 31.6255 2.51226 -43.1915 -7.95065 31.6255 -7.95065 8.57489 GPRESSAVG: 40025000 53.9513 4.30283 32.819 4.19109 -43.3788 -7.56157 33.7804 -9.02839 9.06185 TIMING: 40025000 CPU: 12978, 0.0097295/step Wall: 12978, 0.0097295/step, 26.9588 hours remaining, 3890.511719 MB of memory 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 1897.7401 10522.7120 6821.2288 90.7010 -81441.0606 709.5604 0.0000 0.0000 24349.9816 -37049.1368 309.4427 -61399.1183 -36874.4509 310.4608 160.3966 170.8685 349323.6383 6.9394 6.5448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40025000 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: 40025500 201.206 121.398 138.761 121.398 32.3931 69.3905 138.761 69.3905 -157.896 GPRESSURE: 40025500 187.416 150.396 103.711 227.223 178.766 156.399 97.6337 50.7008 -246.255 PRESSAVG: 40025500 83.7204 22.626 17.5948 22.626 -49.3732 -16.0103 17.5948 -16.0103 -13.9733 GPRESSAVG: 40025500 85.8365 21.9664 17.5452 23.2246 -50.2637 -16.716 18.6855 -15.7023 -13.5543 TIMING: 40025500 CPU: 12982.8, 0.00971939/step Wall: 12982.8, 0.00971939/step, 26.9295 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40025500 1934.0269 10462.1518 6839.0795 89.1927 -81600.2894 723.1644 0.0000 0.0000 24286.6627 -37266.0115 308.6381 -61552.6741 -37092.1065 309.8673 25.2346 39.9757 349536.4195 6.7913 7.3395 PRESSURE: 40026000 -423.203 122.961 -353.062 122.961 -429.631 147.143 -353.062 147.143 -540.211 GPRESSURE: 40026000 -512.533 7.43523 -163.365 205.217 -442.601 188.042 -409.77 294.845 -394.728 PRESSAVG: 40026000 14.2152 58.2773 55.8327 58.2773 -9.9731 45.3178 55.8327 45.3178 -6.33913 GPRESSAVG: 40026000 14.3186 56.1205 54.543 59.1284 -9.76823 46.2408 55.5351 44.9286 -6.97511 TIMING: 40026000 CPU: 12987.7, 0.00971002/step Wall: 12987.7, 0.00971002/step, 26.9022 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40026000 1919.9719 10504.2335 6848.7943 103.4126 -81306.1516 276.9108 0.0000 0.0000 24358.6951 -37294.1334 309.5535 -61652.8285 -37113.0508 310.2745 -464.3483 -449.9541 349161.3721 -0.6990 -0.8083 PRESSURE: 40026500 -513.399 67.2823 98.6828 67.2823 -656.67 42.344 98.6828 42.344 105.716 GPRESSURE: 40026500 -565.892 -58.6727 64.2525 87.3203 -544.525 82.0992 223.931 -30.0931 84.0931 PRESSAVG: 40026500 -51.799 0.58948 -14.2688 0.58948 10.3535 30.7442 -14.2688 30.7442 25.0382 GPRESSAVG: 40026500 -51.6428 0.567311 -13.4658 0.74266 8.06533 29.4922 -14.2263 32.1253 24.521 TIMING: 40026500 CPU: 12992.6, 0.00974053/step Wall: 12992.6, 0.00974052/step, 26.9853 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40026500 1949.3943 10559.6175 6886.2077 82.7858 -81379.8658 296.8039 0.0000 0.0000 24457.5526 -37147.5040 310.8098 -61605.0566 -36975.7767 309.8262 -354.7844 -342.1080 349496.6630 -5.4691 -6.3522 LDB: ============= START OF LOAD BALANCING ============== 12994.8 LDB: ============== END OF LOAD BALANCING =============== 12994.8 LDB: =============== DONE WITH MIGRATION ================ 12994.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12995.2 LDB: Largest compute 2463 load 0.041855 is 12.6% of average load 0.333116 LDB: Average compute 0.012523 is 3.8% of average load 0.333116 LDB: TIME 12995.2 LOAD: AVG 0.333116 MAX 0.355953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 12995.2 LOAD: AVG 0.333116 MAX 0.355953 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 12995.2 LOAD: AVG 0.333116 MAX 0.352745 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 12995.2 LDB: =============== DONE WITH MIGRATION ================ 12995.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40027000 -216.123 -275.689 36.0483 -275.689 -439.458 184.883 36.0483 184.883 -321.51 GPRESSURE: 40027000 -274.611 -159.244 2.55689 -222.714 -384.965 257.784 93.7801 235.204 -258.249 PRESSAVG: 40027000 -11.0817 1.41016 34.6607 1.41016 38.7874 -4.21221 34.6607 -4.21221 -1.08028 GPRESSAVG: 40027000 -12.2032 -0.395461 36.5234 0.969822 37.5019 -4.97638 33.0735 -4.03131 -0.796212 TIMING: 40027000 CPU: 12997.4, 0.00973428/step Wall: 12997.4, 0.00973428/step, 26.9667 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40027000 1915.6186 10478.5148 6803.8375 88.9327 -81514.4388 502.3579 0.0000 0.0000 24265.7590 -37459.4182 308.3724 -61725.1772 -37282.7844 310.2793 -325.6968 -305.9418 349768.0449 8.8751 8.1675 PRESSURE: 40027500 81.7049 -260.144 307.678 -260.144 -113.298 -194.433 307.678 -194.433 -255.783 GPRESSURE: 40027500 112.745 -137.997 354.595 -285.571 49.3122 -142.603 285.573 -251.048 -401.662 PRESSAVG: 40027500 46.9998 -32.2894 19.0475 -32.2894 -16.0221 21.7383 19.0475 21.7383 -8.90368 GPRESSAVG: 40027500 47.1886 -31.8551 17.4629 -31.5847 -15.5486 22.2662 19.5738 22.2279 -9.15245 TIMING: 40027500 CPU: 13002.3, 0.00973299/step Wall: 13002.3, 0.00973299/step, 26.9617 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40027500 1966.4348 10443.3337 6825.0042 90.4131 -81451.1864 495.7782 0.0000 0.0000 24341.5595 -37288.6628 309.3357 -61630.2224 -37111.3850 308.9900 -95.7921 -79.8681 349326.8411 7.3580 7.4958 PRESSURE: 40028000 379.166 -275.732 284.148 -275.732 12.8518 264.288 284.148 264.288 3.85802 GPRESSURE: 40028000 461.058 29.1421 203.342 -126.743 -12.1884 377.145 341.61 271.649 30.0052 PRESSAVG: 40028000 28.3001 -18.0353 38.5744 -18.0353 40.9725 120.972 38.5744 120.972 21.5946 GPRESSAVG: 40028000 27.1872 -17.7669 38.527 -17.665 42.3921 120.743 37.4454 122.252 19.971 TIMING: 40028000 CPU: 13007.2, 0.00976528/step Wall: 13007.2, 0.00976528/step, 27.0498 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40028000 1822.2247 10301.9330 6784.1967 92.5679 -81480.4415 546.8612 0.0000 0.0000 24505.2769 -37427.3810 311.4162 -61932.6579 -37249.0565 309.6543 131.9586 159.6251 349308.3766 30.2891 29.8501 LDB: ============= START OF LOAD BALANCING ============== 13010.4 LDB: ============== END OF LOAD BALANCING =============== 13010.4 LDB: =============== DONE WITH MIGRATION ================ 13010.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13010.7 LDB: Largest compute 77 load 0.042796 is 12.9% of average load 0.331189 LDB: Average compute 0.012504 is 3.8% of average load 0.331189 LDB: TIME 13010.8 LOAD: AVG 0.331189 MAX 0.360601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13010.8 LOAD: AVG 0.331189 MAX 0.360601 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13010.8 LOAD: AVG 0.331189 MAX 0.349862 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13010.8 LDB: =============== DONE WITH MIGRATION ================ 13010.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40028500 -41.4392 223.971 64.0952 223.971 -13.2791 53.887 64.0952 53.887 114.48 GPRESSURE: 40028500 3.31076 115.971 -4.0083 352.352 83.4958 7.98673 -3.26869 168.471 81.2583 PRESSAVG: 40028500 -42.2647 -24.6099 -30.4098 -24.6099 30.9474 32.0231 -30.4098 32.0231 20.6856 GPRESSAVG: 40028500 -42.6889 -25.9221 -30.3141 -27.3066 31.8956 30.9618 -30.9263 32.968 20.6465 TIMING: 40028500 CPU: 13012.1, 0.00981504/step Wall: 13012.1, 0.00981504/step, 27.1863 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40028500 1859.7802 10342.9713 6809.6865 74.9715 -81432.8210 506.6306 0.0000 0.0000 24333.9194 -37504.8615 309.2386 -61838.7809 -37309.5439 309.3727 19.9207 56.0216 349119.7713 3.1228 3.2844 PRESSURE: 40029000 40.8804 -82.4671 121.494 -82.4671 -41.4369 -81.2454 121.494 -81.2454 92.3887 GPRESSURE: 40029000 45.6021 -201.2 232.342 -157.045 9.36908 -46.5272 -25.6051 -10.0127 89.7081 PRESSAVG: 40029000 26.3036 -44.026 5.11355 -44.026 -9.51579 -18.1795 5.11355 -18.1795 -24.7402 GPRESSAVG: 40029000 26.0047 -45.2127 6.44517 -43.7299 -11.1783 -15.9249 4.4481 -19.3289 -24.4749 TIMING: 40029000 CPU: 13016.9, 0.00971499/step Wall: 13016.9, 0.00971499/step, 26.9078 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40029000 1907.4806 10338.4862 6856.4736 78.3159 -81485.4866 581.5633 0.0000 0.0000 24596.2449 -37126.9220 312.5723 -61723.1669 -36949.3273 309.5530 30.6108 48.2264 349682.9845 -2.6508 -3.2162 PRESSURE: 40029500 -543.378 288.302 -26.8931 288.302 -428.73 62.3753 -26.8931 62.3753 361.598 GPRESSURE: 40029500 -528.917 171.948 -147.334 171.159 -307.892 10.6413 -55.6769 216.468 277.206 PRESSAVG: 40029500 7.69046 -90.34 3.35157 -90.34 29.9696 37.9459 3.35157 37.9459 -20.5626 GPRESSAVG: 40029500 8.2021 -89.7715 2.98148 -90.5314 29.4396 39.7348 4.32308 36.6037 -21.8533 TIMING: 40029500 CPU: 13021.9, 0.00980712/step Wall: 13021.9, 0.00980712/step, 27.1616 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40029500 1972.4900 10583.8128 6896.5332 81.1826 -81346.6794 484.5824 0.0000 0.0000 24418.8932 -36909.1853 310.3185 -61328.0785 -36732.3023 310.4883 -203.5031 -186.5342 350041.8597 5.6992 5.2628 LDB: ============= START OF LOAD BALANCING ============== 13026 LDB: ============== END OF LOAD BALANCING =============== 13026 LDB: =============== DONE WITH MIGRATION ================ 13026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13026.4 LDB: Largest compute 2463 load 0.046929 is 14.3% of average load 0.329127 LDB: Average compute 0.012471 is 3.8% of average load 0.329127 LDB: TIME 13026.4 LOAD: AVG 0.329127 MAX 0.363654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13026.4 LOAD: AVG 0.329127 MAX 0.363654 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13026.4 LOAD: AVG 0.329127 MAX 0.348347 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13026.4 LDB: =============== DONE WITH MIGRATION ================ 13026.4 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 -527.739 -128.255 33.7833 -128.255 70.1319 -344.845 33.7833 -344.845 669.648 GPRESSURE: 40030000 -387.227 109.059 -23.9645 -217.329 106.506 -590.244 -258.544 -175.629 617.153 PRESSAVG: 40030000 66.5378 39.8819 -13.4938 39.8819 -45.1165 -53.9113 -13.4938 -53.9113 30.7552 GPRESSAVG: 40030000 67.9663 38.3743 -11.5915 38.9974 -44.1369 -53.7796 -12.9703 -53.8577 29.3379 TIMING: 40030000 CPU: 13026.8, 0.00980093/step Wall: 13026.8, 0.00980094/step, 27.1431 hours remaining, 3890.511719 MB of memory 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 1860.5563 10434.2271 6874.8836 90.7107 -81387.1114 596.1299 0.0000 0.0000 24713.2465 -36817.3573 314.0592 -61530.6038 -36630.8325 311.7277 70.6801 112.1440 350648.8303 17.3922 17.7225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40030000 PRESSURE: 40030500 111.593 124.34 -5.89976 124.34 -885.058 -241.687 -5.89976 -241.687 27.0138 GPRESSURE: 40030500 258.119 104.369 17.1212 49.443 -918.818 -51.0672 -41.3793 -242.991 -69.2558 PRESSAVG: 40030500 -22.9442 45.7576 -67.2335 45.7576 -36.4412 1.63264 -67.2335 1.63264 6.75149 GPRESSAVG: 40030500 -23.3978 44.153 -68.3727 44.2871 -37.6203 3.54617 -68.5525 1.50549 7.30516 TIMING: 40030500 CPU: 13031.6, 0.00971198/step Wall: 13031.6, 0.00971198/step, 26.8954 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40030500 1887.7243 10414.6754 6879.2066 88.2556 -81432.2253 582.0305 0.0000 0.0000 24639.9202 -36940.4126 313.1273 -61580.3328 -36758.7482 311.3059 -248.8170 -243.3182 350959.7414 -17.5447 -17.9043 PRESSURE: 40031000 -261.842 3.64443 153.793 3.64443 164.846 75.6298 153.793 75.6298 -58.9277 GPRESSURE: 40031000 -224.945 43.275 298.257 169.932 134.296 162.841 147.35 286.762 -4.06269 PRESSAVG: 40031000 19.2353 46.2409 -36.346 46.2409 -25.8757 12.7706 -36.346 12.7706 8.54346 GPRESSAVG: 40031000 20.2147 46.213 -35.9489 47.9713 -25.133 11.1772 -36.6013 13.7117 8.20598 TIMING: 40031000 CPU: 13036.5, 0.00972211/step Wall: 13036.5, 0.00972211/step, 26.9221 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40031000 1909.8536 10537.6720 6878.1110 84.7101 -81275.5563 555.2981 0.0000 0.0000 24416.6625 -36893.2489 310.2901 -61309.9114 -36724.1233 311.0267 -51.9745 -31.5706 350779.6370 0.6344 1.0959 LDB: ============= START OF LOAD BALANCING ============== 13041.6 LDB: ============== END OF LOAD BALANCING =============== 13041.6 LDB: =============== DONE WITH MIGRATION ================ 13041.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13042 LDB: Largest compute 77 load 0.045057 is 13.6% of average load 0.330594 LDB: Average compute 0.012438 is 3.8% of average load 0.330594 LDB: TIME 13042 LOAD: AVG 0.330594 MAX 0.349711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13042 LOAD: AVG 0.330594 MAX 0.349711 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13042 LOAD: AVG 0.330594 MAX 0.349711 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13042 LDB: =============== DONE WITH MIGRATION ================ 13042 Info: useSync: 1 useProxySync: 0 PRESSURE: 40031500 -158.785 109.487 -104.286 109.487 -225.74 -194.304 -104.286 -194.304 310.937 GPRESSURE: 40031500 -47.8753 -35.8478 -14.8184 211.452 -186.413 -465.198 125.454 -251.837 255.861 PRESSAVG: 40031500 -5.68998 5.59876 -3.14618 5.59876 39.7902 -30.7178 -3.14618 -30.7178 16.8182 GPRESSAVG: 40031500 -5.36368 7.31983 -3.60598 6.81261 40.2025 -31.2365 -4.01932 -30.399 15.484 TIMING: 40031500 CPU: 13041.3, 0.0097069/step Wall: 13041.3, 0.0097069/step, 26.8787 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40031500 1916.8774 10393.6522 6901.4161 98.6671 -81062.0955 440.3170 0.0000 0.0000 24341.8875 -36969.2781 309.3399 -61311.1656 -36799.5510 311.1532 -24.5294 7.1907 351296.0549 16.9728 16.7743 PRESSURE: 40032000 -7.89547 21.7319 -125.485 21.7319 324.248 -91.014 -125.485 -91.014 -434.782 GPRESSURE: 40032000 126.684 63.6215 -244.567 171.138 314.798 -200.51 159.634 -41.2295 -469.228 PRESSAVG: 40032000 -63.8297 14.4429 16.1863 14.4429 -3.24315 10.5353 16.1863 10.5353 -9.30955 GPRESSAVG: 40032000 -64.8176 14.2787 15.9885 14.4291 -3.3836 12.7394 15.5025 9.82891 -9.74285 TIMING: 40032000 CPU: 13046.2, 0.00965753/step Wall: 13046.2, 0.00965753/step, 26.7406 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40032000 1926.1017 10285.2668 6862.9613 89.3450 -81506.2361 643.3088 0.0000 0.0000 24499.3556 -37199.8969 311.3410 -61699.2525 -37014.0863 310.5053 -39.4766 -9.2485 350907.0200 -25.4608 -25.9814 PRESSURE: 40032500 399.869 356.292 10.0942 356.292 301.158 -95.2742 10.0942 -95.2743 180.469 GPRESSURE: 40032500 325.481 278.439 39.5073 331.195 202.488 9.13438 0.304127 -140.371 352.422 PRESSAVG: 40032500 18.9916 49.4458 30.8726 49.4458 7.85809 -12.2549 30.8726 -12.2549 -7.33636 GPRESSAVG: 40032500 18.0293 48.2224 30.4589 49.1532 7.39496 -13.1159 34.4187 -13.4034 -7.63263 TIMING: 40032500 CPU: 13051, 0.00974093/step Wall: 13051, 0.00974093/step, 26.9702 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40032500 1930.2765 10576.1819 6879.9963 88.0169 -81515.7953 753.1172 0.0000 0.0000 24447.8265 -36840.3799 310.6862 -61288.2064 -36672.1094 310.2941 293.8323 293.4640 351196.3021 6.5044 5.9306 LDB: ============= START OF LOAD BALANCING ============== 13057.1 LDB: ============== END OF LOAD BALANCING =============== 13057.1 LDB: =============== DONE WITH MIGRATION ================ 13057.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13057.5 LDB: Largest compute 2662 load 0.044557 is 13.6% of average load 0.328521 LDB: Average compute 0.012442 is 3.8% of average load 0.328521 LDB: TIME 13057.5 LOAD: AVG 0.328521 MAX 0.357666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13057.5 LOAD: AVG 0.328521 MAX 0.357666 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13057.5 LOAD: AVG 0.328521 MAX 0.348056 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13057.5 LDB: =============== DONE WITH MIGRATION ================ 13057.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40033000 -211.484 -214.074 190.803 -214.074 -353.538 129.913 190.803 129.913 180.226 GPRESSURE: 40033000 -124.614 -121.946 172.601 -187.504 -477.154 100.312 248.107 -55.9859 296.567 PRESSAVG: 40033000 71.1387 -27.3323 36.4779 -27.3323 -42.436 -11.0953 36.4779 -11.0953 18.8276 GPRESSAVG: 40033000 71.7187 -26.3786 39.1466 -27.5564 -45.079 -10.9649 33.8652 -10.7871 19.3081 TIMING: 40033000 CPU: 13055.9, 0.00973916/step Wall: 13055.9, 0.00973916/step, 26.964 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40033000 1960.5023 10390.3009 6892.8874 99.2363 -81429.1586 785.7176 0.0000 0.0000 24047.7026 -37252.8115 305.6013 -61300.5141 -37081.2152 309.8799 -128.2650 -101.7338 350562.5178 15.8434 15.3159 PRESSURE: 40033500 7.9887 -203.92 151.266 -203.92 47.9235 285.811 151.266 285.811 191.741 GPRESSURE: 40033500 101.982 -258.462 133.156 -144.736 -64.9132 245.145 144.55 160.993 244.664 PRESSAVG: 40033500 -25.1698 -67.7469 43.201 -67.7469 -2.01251 -32.1255 43.201 -32.1255 -19.5904 GPRESSAVG: 40033500 -25.2331 -69.0644 41.9239 -67.0846 -3.48078 -30.8951 42.7926 -32.5141 -21.0201 TIMING: 40033500 CPU: 13060.7, 0.00968063/step Wall: 13060.7, 0.00968063/step, 26.8006 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40033500 1928.1189 10548.1210 6899.0887 80.2808 -81262.4442 557.0940 0.0000 0.0000 24354.6354 -36895.1052 309.5019 -61249.7407 -36734.6814 309.6222 82.5512 93.9109 351820.9208 -15.5909 -16.5780 PRESSURE: 40034000 520.43 -685.357 300.513 -685.357 327.961 72.394 300.513 72.394 385.755 GPRESSURE: 40034000 576.309 -529.695 295.894 -625.321 322.812 72.1588 502.932 11.6118 371.681 PRESSAVG: 40034000 -3.72787 -18.7742 -3.74734 -18.7742 37.8926 -13.9368 -3.74734 -13.9368 -15.2619 GPRESSAVG: 40034000 -1.85271 -18.3618 -2.72126 -18.1479 36.9315 -13.9992 -3.08945 -11.6096 -16.2285 TIMING: 40034000 CPU: 13065.6, 0.00972344/step Wall: 13065.6, 0.00972344/step, 26.9177 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40034000 1914.0876 10395.5850 6873.1704 78.3505 -81488.7205 732.3028 0.0000 0.0000 24421.2672 -37073.9569 310.3486 -61495.2241 -36902.2231 309.8728 411.3816 423.6005 350718.2453 6.3009 6.2834 PRESSURE: 40034500 -289.449 -35.672 231.087 -35.672 -437.813 -59.4964 231.087 -59.4964 -397.244 GPRESSURE: 40034500 -244.639 -124.806 348.509 -112.061 -531.928 -32.6479 81.9559 -152.453 -283.833 PRESSAVG: 40034500 -26.5305 -45.2601 13.1461 -45.2601 -17.3061 71.5596 13.1461 71.5596 14.2976 GPRESSAVG: 40034500 -27.2807 -46.1438 13.8285 -46.4381 -15.9924 72.1968 12.9579 73.0542 13.715 TIMING: 40034500 CPU: 13070.5, 0.00972405/step Wall: 13070.5, 0.00972405/step, 26.9181 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40034500 1858.9923 10397.1845 6888.9963 87.4913 -81235.0330 459.5384 0.0000 0.0000 24364.0446 -37178.7855 309.6214 -61542.8301 -37001.0742 310.2305 -374.8354 -353.4666 351871.4716 -9.8464 -9.8527 LDB: ============= START OF LOAD BALANCING ============== 13072.6 LDB: ============== END OF LOAD BALANCING =============== 13072.6 LDB: =============== DONE WITH MIGRATION ================ 13072.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13073 LDB: Largest compute 2465 load 0.044309 is 13.4% of average load 0.329954 LDB: Average compute 0.012433 is 3.8% of average load 0.329954 LDB: TIME 13073 LOAD: AVG 0.329954 MAX 0.352967 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13073 LOAD: AVG 0.329954 MAX 0.352967 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13073 LOAD: AVG 0.329954 MAX 0.348552 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13073 LDB: =============== DONE WITH MIGRATION ================ 13073 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 -201.516 -0.241227 94.3888 -0.241227 -417.019 7.32367 94.3888 7.32367 116.188 GPRESSURE: 40035000 -230.454 42.304 62.7813 -46.5608 -368.89 50.0714 221.607 -84.6521 139.774 PRESSAVG: 40035000 -64.0901 14.7169 -28.7004 14.7169 -4.10525 26.8399 -28.7004 26.8399 21.943 GPRESSAVG: 40035000 -63.6932 14.7186 -29.233 13.5937 -2.60927 24.6138 -27.0832 27.3748 21.9194 TIMING: 40035000 CPU: 13075.3, 0.00975963/step Wall: 13075.3, 0.00975963/step, 27.0152 hours remaining, 3890.511719 MB of memory 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 1971.9923 10444.3961 6874.0582 91.6568 -81757.1085 756.1492 0.0000 0.0000 24233.5324 -37385.3235 307.9629 -61618.8559 -37211.5283 309.4578 -167.4490 -153.1899 349618.6016 -15.4174 -14.7944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40035000 PRESSURE: 40035500 90.2519 -21.0764 -59.408 -21.0764 -40.3215 187.318 -59.408 187.318 353.285 GPRESSURE: 40035500 204.966 -158.032 -4.70477 -154.761 -53.0464 175.283 25.2657 22.7736 270.536 PRESSAVG: 40035500 73.6583 4.75448 39.5888 4.75448 -45.444 -48.1218 39.5888 -48.1218 21.3772 GPRESSAVG: 40035500 73.7712 3.15682 39.6792 4.55273 -44.6266 -47.28 35.8443 -47.0933 21.405 TIMING: 40035500 CPU: 13080.2, 0.00979012/step Wall: 13080.2, 0.00979012/step, 27.0982 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40035500 1927.8649 10433.9333 6844.3412 101.1397 -81749.8384 687.3290 0.0000 0.0000 24478.5010 -37276.7292 311.0760 -61755.2302 -37089.0289 308.2936 134.4050 140.8186 348802.6076 16.5305 16.8498 PRESSURE: 40036000 498.099 -158.328 334.144 -158.328 -332.849 -370.068 334.144 -370.068 153.538 GPRESSURE: 40036000 631.387 -42.2734 307.135 -22.018 -445.322 -194.065 205.188 -252.285 221.463 PRESSAVG: 40036000 23.3369 -38.3454 -19.1677 -38.3454 2.29964 -27.3699 -19.1677 -27.3699 27.6959 GPRESSAVG: 40036000 25.1087 -36.5772 -18.1614 -38.1352 3.2347 -28.0934 -18.3063 -28.5168 25.0547 TIMING: 40036000 CPU: 13085.1, 0.00971364/step Wall: 13085.1, 0.00971364/step, 26.8852 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40036000 1889.7775 10418.8778 6832.6824 91.8620 -81739.2012 792.6386 0.0000 0.0000 24271.9019 -37441.4609 308.4505 -61713.3628 -37264.0441 309.3193 106.2627 135.8427 350407.9286 17.7775 17.7994 LDB: ============= START OF LOAD BALANCING ============== 13088.2 LDB: ============== END OF LOAD BALANCING =============== 13088.2 LDB: =============== DONE WITH MIGRATION ================ 13088.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13088.6 LDB: Largest compute 109 load 0.042318 is 12.8% of average load 0.331436 LDB: Average compute 0.012421 is 3.7% of average load 0.331436 LDB: TIME 13088.6 LOAD: AVG 0.331436 MAX 0.36074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13088.6 LOAD: AVG 0.331436 MAX 0.36074 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13088.6 LOAD: AVG 0.331436 MAX 0.350895 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13088.6 LDB: =============== DONE WITH MIGRATION ================ 13088.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40036500 105.338 110.52 211.775 110.52 268.309 221.236 211.775 221.236 366.442 GPRESSURE: 40036500 224.58 9.81251 195.483 120.103 271.607 235.166 326.208 124.599 276.679 PRESSAVG: 40036500 20.599 32.2645 16.7292 32.2645 -63.5221 -31.0084 16.7292 -31.0084 10.0396 GPRESSAVG: 40036500 18.8122 33.2389 15.7169 34.5097 -64.8716 -30.6668 15.8713 -33.058 9.18091 TIMING: 40036500 CPU: 13090, 0.00976923/step Wall: 13090, 0.00976923/step, 27.0377 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40036500 1899.0939 10483.8433 6889.0193 89.5952 -81906.2619 947.6264 0.0000 0.0000 24309.5131 -37287.5707 308.9285 -61597.0838 -37106.0371 308.1849 246.6963 257.6219 350804.2596 -10.9612 -12.2928 PRESSURE: 40037000 651.482 20.9715 -139.111 20.9715 175.9 128.544 -139.111 128.544 -251.17 GPRESSURE: 40037000 617.199 -111.301 -201.71 77.1675 190.82 114.806 19.6931 116.82 -173.453 PRESSAVG: 40037000 12.2153 -13.5419 24.2995 -13.5419 -32.499 1.09019 24.2995 1.09019 10.4301 GPRESSAVG: 40037000 12.009 -15.363 25.1711 -13.8103 -32.5181 0.330506 25.638 1.35971 9.62905 TIMING: 40037000 CPU: 13094.9, 0.00977579/step Wall: 13094.9, 0.00977579/step, 27.0545 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40037000 1857.5685 10560.0299 6843.7602 95.4313 -81848.7274 842.0992 0.0000 0.0000 24371.1342 -37278.7041 309.7115 -61649.8383 -37097.6570 309.9079 192.0709 211.5219 348765.9489 -3.2846 -3.6267 PRESSURE: 40037500 563.51 102.714 -45.4196 102.714 388.556 -100.425 -45.4196 -100.425 47.6126 GPRESSURE: 40037500 635.675 210.575 20.7236 -104.355 333.265 -207.718 -16.162 -88.8369 157.174 PRESSAVG: 40037500 22.8796 -58.609 9.13066 -58.609 -17.1044 2.15285 9.13066 2.15285 -22.4785 GPRESSAVG: 40037500 21.1069 -58.6781 7.44547 -59.1521 -15.2715 1.99606 10.6244 0.897387 -22.6575 TIMING: 40037500 CPU: 13099.7, 0.00973258/step Wall: 13099.7, 0.00973258/step, 26.9336 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40037500 1942.0832 10473.9185 6864.9197 81.3560 -81895.2853 687.5330 0.0000 0.0000 24254.6354 -37590.8395 308.2311 -61845.4749 -37417.8947 308.3488 333.2263 375.3710 348256.7417 -5.5677 -5.6074 LDB: ============= START OF LOAD BALANCING ============== 13103.9 LDB: ============== END OF LOAD BALANCING =============== 13103.9 LDB: =============== DONE WITH MIGRATION ================ 13103.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13104.3 LDB: Largest compute 2465 load 0.042834 is 13.0% of average load 0.330160 LDB: Average compute 0.012461 is 3.8% of average load 0.330160 LDB: TIME 13104.3 LOAD: AVG 0.33016 MAX 0.357642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13104.3 LOAD: AVG 0.33016 MAX 0.357642 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13104.3 LOAD: AVG 0.33016 MAX 0.349159 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13104.3 LDB: =============== DONE WITH MIGRATION ================ 13104.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40038000 226.819 -377.816 -51.3825 -377.816 368.063 289.924 -51.3825 289.924 -262.435 GPRESSURE: 40038000 177.167 -253.449 -228.861 -305.516 325.359 435.113 -40.1755 489.167 -166.113 PRESSAVG: 40038000 -6.73636 -27.5933 80.0956 -27.5933 54.9605 -40.4406 80.0956 -40.4406 12.7359 GPRESSAVG: 40038000 -6.35558 -27.304 79.339 -25.8307 54.6697 -41.2782 79.0606 -40.5544 11.7775 TIMING: 40038000 CPU: 13104.6, 0.00978113/step Wall: 13104.6, 0.00978113/step, 27.0666 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40038000 1938.2223 10480.3182 6916.4411 86.2249 -81706.0802 658.7277 0.0000 0.0000 24182.9873 -37443.1586 307.3205 -61626.1459 -37277.9643 308.9320 110.8158 112.1377 349196.9962 20.3200 20.0305 PRESSURE: 40038500 410.569 -52.7374 -18.4497 -52.7374 698.093 -231.916 -18.4497 -231.916 -386.915 GPRESSURE: 40038500 469.667 142.325 -94.0304 -146.539 562.343 -454.474 8.88932 10.4864 -253.95 PRESSAVG: 40038500 32.4878 -30.5719 32.6838 -30.5719 15.0079 -32.3405 32.6838 -32.3405 -10.9032 GPRESSAVG: 40038500 32.4338 -30.8242 33.1713 -31.0965 15.5947 -33.0804 30.792 -32.4027 -10.417 TIMING: 40038500 CPU: 13109.5, 0.00974/step Wall: 13109.5, 0.00974/step, 26.9514 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40038500 1913.2932 10448.7827 6893.9062 91.8368 -81491.6118 612.6715 0.0000 0.0000 24341.9421 -37189.1793 309.3406 -61531.1214 -37013.0245 309.3179 240.5825 259.3533 349252.0073 12.1975 12.5372 PRESSURE: 40039000 284.687 38.3543 23.4035 38.3543 -133.651 470.413 23.4035 470.413 400.063 GPRESSURE: 40039000 270.145 23.8054 202.824 -121.733 -4.33699 356.114 -101.071 436.965 367.508 PRESSAVG: 40039000 -35.6908 -49.993 -19.6749 -49.993 14.9781 41.1106 -19.6749 41.1106 13.7005 GPRESSAVG: 40039000 -35.1615 -51.7514 -19.8371 -52.4365 14.2607 41.7205 -20.8017 40.2963 13.3597 TIMING: 40039000 CPU: 13114.4, 0.00973631/step Wall: 13114.4, 0.00973631/step, 26.9398 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40039000 1912.4224 10483.8215 6903.7881 105.8485 -81554.2881 694.0473 0.0000 0.0000 24233.8485 -37220.5119 307.9669 -61454.3604 -37035.3389 310.7060 183.6995 211.1056 351484.1643 -2.3374 -2.5137 LDB: ============= START OF LOAD BALANCING ============== 13119.5 LDB: ============== END OF LOAD BALANCING =============== 13119.5 LDB: =============== DONE WITH MIGRATION ================ 13119.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13119.9 LDB: Largest compute 2465 load 0.045502 is 13.8% of average load 0.330259 LDB: Average compute 0.012457 is 3.8% of average load 0.330259 LDB: TIME 13119.9 LOAD: AVG 0.330259 MAX 0.35606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13119.9 LOAD: AVG 0.330259 MAX 0.35606 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13119.9 LOAD: AVG 0.330259 MAX 0.349921 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13119.9 LDB: =============== DONE WITH MIGRATION ================ 13119.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40039500 3.79221 -48.5423 45.8687 -48.5423 289.606 20.7108 45.8687 20.7108 409.624 GPRESSURE: 40039500 74.0736 219.196 78.0974 -204.548 399.677 154.327 129.543 178.345 255.604 PRESSAVG: 40039500 3.0449 -7.88429 34.367 -7.88429 86.7403 25.6538 34.367 25.6538 -19.4423 GPRESSAVG: 40039500 3.09566 -8.44726 34.9557 -8.73544 85.3817 27.2016 34.3433 24.2545 -19.7826 TIMING: 40039500 CPU: 13119.2, 0.0097528/step Wall: 13119.2, 0.00975281/step, 26.9841 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40039500 1902.8833 10318.6191 6835.4993 91.6226 -81695.1369 851.4409 0.0000 0.0000 24634.5551 -37060.5165 313.0591 -61695.0716 -36875.7751 309.9648 234.3409 243.1183 350340.0679 23.4476 22.8983 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 347.131 -100.9 -128.402 -100.9 27.9231 -94.7178 -128.402 -94.7178 -141.09 GPRESSURE: 40040000 407.068 -207.012 -160.571 -72.7702 -38.6749 -163.545 6.1159 34.1689 -80.4445 PRESSAVG: 40040000 45.1861 -44.7449 -3.4856 -44.7449 1.31568 -47.561 -3.4856 -47.561 -18.6141 GPRESSAVG: 40040000 44.5101 -45.9432 -3.87163 -44.3626 0.326814 -48.165 -5.15941 -51.3391 -18.0812 TIMING: 40040000 CPU: 13124.2, 0.00992607/step Wall: 13124.2, 0.00992607/step, 27.4621 hours remaining, 3890.511719 MB of memory 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 1864.9259 10393.3129 6929.6820 87.6719 -81481.7794 545.1774 0.0000 0.0000 24334.1088 -37326.9005 309.2410 -61661.0092 -37156.4956 309.9643 77.9883 95.9829 349985.1797 9.2959 8.9186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40040000 PRESSURE: 40040500 352.459 110.381 43.7217 110.381 152.225 387.315 43.7217 387.315 -6.66012 GPRESSURE: 40040500 425.571 213.182 -5.61091 156.233 169.764 323.36 -18.8966 232.938 -64.8233 PRESSAVG: 40040500 16.2185 -34.5257 5.56185 -34.5257 3.42683 26.7444 5.56185 26.7444 31.927 GPRESSAVG: 40040500 16.7906 -33.8366 5.57483 -34.8524 5.3256 26.2313 5.67318 27.202 30.3988 TIMING: 40040500 CPU: 13129.1, 0.0097467/step Wall: 13129.1, 0.0097467/step, 26.9645 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40040500 1875.3206 10328.3818 6880.6205 75.4066 -81291.6171 549.3673 0.0000 0.0000 24345.1782 -37237.3422 309.3817 -61582.5204 -37065.0842 308.7063 166.0080 176.8374 349904.5451 17.1908 17.5050 LDB: ============= START OF LOAD BALANCING ============== 13135.2 LDB: ============== END OF LOAD BALANCING =============== 13135.2 LDB: =============== DONE WITH MIGRATION ================ 13135.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13135.6 LDB: Largest compute 2465 load 0.045918 is 13.9% of average load 0.330189 LDB: Average compute 0.012515 is 3.8% of average load 0.330189 LDB: TIME 13135.6 LOAD: AVG 0.330189 MAX 0.352163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13135.6 LOAD: AVG 0.330189 MAX 0.352163 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13135.6 LOAD: AVG 0.330189 MAX 0.349689 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13135.6 LDB: =============== DONE WITH MIGRATION ================ 13135.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40041000 422.119 313.566 -0.995222 313.566 -562.477 -143.32 -0.995222 -143.32 -466.365 GPRESSURE: 40041000 322.202 14.8103 58.6315 119.589 -556.915 -291.996 121.547 -59.5331 -351.127 PRESSAVG: 40041000 -7.48216 33.1161 42.1275 33.1161 2.94254 43.507 42.1275 43.507 -4.04131 GPRESSAVG: 40041000 -8.29143 32.2017 42.7065 32.2941 2.86103 44.1369 42.8839 43.1763 -2.29348 TIMING: 40041000 CPU: 13134, 0.00979889/step Wall: 13134, 0.00979889/step, 27.1075 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40041000 1939.5563 10356.2811 6881.2296 92.8556 -81323.6146 468.9939 0.0000 0.0000 24543.3490 -37041.3492 311.9001 -61584.6982 -36854.2518 310.2932 -202.2407 -195.2799 349385.8500 -2.8603 -2.5746 PRESSURE: 40041500 -390.413 341.362 -440.483 341.362 -573.344 -309.642 -440.483 -309.642 -341.059 GPRESSURE: 40041500 -341.281 399.808 -332.212 290.596 -577.412 -304.447 -308.406 -322.716 -312.798 PRESSAVG: 40041500 -9.75451 2.26161 -22.9572 2.26161 14.7077 7.30072 -22.9572 7.30072 -3.58513 GPRESSAVG: 40041500 -8.0926 2.76717 -23.2894 2.5232 14.9087 7.04401 -23.0889 4.89034 -3.20482 TIMING: 40041500 CPU: 13138.8, 0.00970581/step Wall: 13138.8, 0.00970581/step, 26.8487 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40041500 1964.7815 10422.1772 6851.5385 92.3302 -81398.3309 485.8324 0.0000 0.0000 24223.2772 -37358.3940 307.8326 -61581.6711 -37193.5529 310.2769 -434.9390 -410.4971 350812.6481 0.4560 1.2038 PRESSURE: 40042000 -308.459 -116.648 151.592 -116.648 -860.384 -234.988 151.592 -234.988 99.8989 GPRESSURE: 40042000 -373.031 -9.98023 164.777 -35.7827 -649.902 -257.859 56.1433 -145.836 24.5948 PRESSAVG: 40042000 37.6904 54.7527 24.8121 54.7527 -15.8842 -47.4247 24.8121 -47.4247 -14.8022 GPRESSAVG: 40042000 35.9657 54.2933 25.0753 53.9968 -16.3073 -45.2033 24.324 -48.0933 -14.9538 TIMING: 40042000 CPU: 13143.7, 0.00978038/step Wall: 13143.7, 0.00978038/step, 27.0536 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40042000 1912.2918 10605.4292 6914.6877 89.7565 -81324.1581 433.7131 0.0000 0.0000 24219.4679 -37148.8118 307.7842 -61368.2797 -36968.0734 310.5456 -356.3149 -332.7792 350133.1993 2.3346 1.5682 PRESSURE: 40042500 -31.0116 2.91294 52.6313 2.91294 120.479 294.581 52.6313 294.581 218.078 GPRESSURE: 40042500 108.154 58.4128 25.4486 6.18239 50.0673 333.036 184.799 20.0747 205.275 PRESSAVG: 40042500 10.662 1.64552 -27.6149 1.64552 -14.1957 53.9837 -27.6149 53.9837 -14.4044 GPRESSAVG: 40042500 12.4965 1.09781 -27.1014 3.30246 -14.6092 53.6332 -27.8362 53.4597 -14.762 TIMING: 40042500 CPU: 13148.6, 0.00971288/step Wall: 13148.6, 0.00971288/step, 26.8656 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40042500 1891.4538 10561.9491 6900.5218 100.7549 -81451.5275 585.7514 0.0000 0.0000 24506.2884 -36904.8082 311.4291 -61411.0966 -36731.8791 309.9717 102.5153 121.1653 349732.3255 -5.9794 -5.6249 LDB: ============= START OF LOAD BALANCING ============== 13150.8 LDB: ============== END OF LOAD BALANCING =============== 13150.8 LDB: =============== DONE WITH MIGRATION ================ 13150.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13151.2 LDB: Largest compute 2465 load 0.045467 is 13.7% of average load 0.330743 LDB: Average compute 0.012458 is 3.8% of average load 0.330743 LDB: TIME 13151.2 LOAD: AVG 0.330743 MAX 0.358675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13151.2 LOAD: AVG 0.330743 MAX 0.358675 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13151.2 LOAD: AVG 0.330743 MAX 0.349948 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13151.2 LDB: =============== DONE WITH MIGRATION ================ 13151.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40043000 467.054 89.1894 293.359 89.1894 196.638 -257.551 293.359 -257.551 481.068 GPRESSURE: 40043000 465.001 153.205 -64.8895 7.36484 174.914 -159.213 355.614 -305.314 447.059 PRESSAVG: 40043000 -63.8362 13.8245 6.66886 13.8245 39.1145 6.54834 6.66886 6.54834 26.4963 GPRESSAVG: 40043000 -64.7389 13.9832 5.90809 14.878 38.2415 7.56431 5.8461 7.65627 27.2011 TIMING: 40043000 CPU: 13153.5, 0.00981273/step Wall: 13153.5, 0.00981273/step, 27.1404 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40043000 1919.3592 10386.3377 6875.8707 92.1602 -81520.2067 645.7450 0.0000 0.0000 24414.1369 -37186.5970 310.2580 -61600.7339 -37004.7150 310.4280 381.5868 362.3246 349937.7698 0.5915 0.2346 PRESSURE: 40043500 -634.996 -221.202 -423.778 -221.202 -80.9833 -324.663 -423.778 -324.663 4.41668 GPRESSURE: 40043500 -549.977 -143.274 -286.357 -215.692 -22.3939 -205.999 -481.27 -386.749 -19.0706 PRESSAVG: 40043500 -15.4798 30.3071 -97.7058 30.3071 54.46 -14.3876 -97.7058 -14.3876 -2.9503 GPRESSAVG: 40043500 -15.8281 31.9135 -97.242 29.3288 54.2677 -12.9124 -97.9096 -14.4533 -3.10732 TIMING: 40043500 CPU: 13158.4, 0.00984148/step Wall: 13158.4, 0.00984148/step, 27.2185 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40043500 1912.3515 10373.9193 6939.8353 86.4350 -81560.2117 512.7687 0.0000 0.0000 24315.6051 -37419.2969 309.0059 -61734.9019 -37247.6281 308.5279 -237.1874 -197.1473 349648.7318 12.0100 11.7774 PRESSURE: 40044000 -0.991099 -199.106 507.712 -199.106 240.267 2.24608 507.712 2.24608 155.094 GPRESSURE: 40044000 47.6574 -6.89801 491.893 -212.325 207.001 7.04411 285.342 -38.7042 174.953 PRESSAVG: 40044000 -78.948 -43.4145 -72.9075 -43.4145 49.0548 -27.948 -72.9075 -27.948 16.1841 GPRESSAVG: 40044000 -78.5439 -43.5898 -73.0692 -42.6918 48.2505 -26.6675 -72.2187 -29.3773 14.7943 TIMING: 40044000 CPU: 13163.4, 0.00991479/step Wall: 13163.4, 0.00991479/step, 27.4199 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40044000 1885.9750 10359.0473 6878.8786 87.1031 -81804.8287 786.7605 0.0000 0.0000 24535.4052 -37271.6588 311.7991 -61807.0641 -37093.6855 309.6899 131.4567 143.2039 349503.7251 -4.5697 -5.1664 LDB: ============= START OF LOAD BALANCING ============== 13166.5 LDB: ============== END OF LOAD BALANCING =============== 13166.5 LDB: =============== DONE WITH MIGRATION ================ 13166.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13166.9 LDB: Largest compute 2463 load 0.044762 is 13.6% of average load 0.328260 LDB: Average compute 0.012436 is 3.8% of average load 0.328260 LDB: TIME 13166.9 LOAD: AVG 0.32826 MAX 0.351937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13166.9 LOAD: AVG 0.32826 MAX 0.351937 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13166.9 LOAD: AVG 0.32826 MAX 0.347419 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13166.9 LDB: =============== DONE WITH MIGRATION ================ 13166.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40044500 108.726 -31.0078 249.081 -31.0078 -143.32 218.468 249.081 218.468 46.1511 GPRESSURE: 40044500 65.0695 -72.0374 290.764 -193.189 -79.1809 182.17 180.404 87.2294 73.9584 PRESSAVG: 40044500 -32.9422 -20.3505 -93.8811 -20.3505 4.15496 -31.5564 -93.8811 -31.5564 -23.39 GPRESSAVG: 40044500 -32.1745 -21.8843 -94.5486 -19.4228 3.45535 -29.7749 -92.7258 -32.1775 -23.62 TIMING: 40044500 CPU: 13168.3, 0.00986856/step Wall: 13168.3, 0.00986856/step, 27.2907 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40044500 1910.1065 10386.5737 6862.3110 71.7923 -81385.8820 666.2772 0.0000 0.0000 24466.7855 -37022.0359 310.9271 -61488.8214 -36841.3542 309.7279 3.8525 19.9490 349893.8130 -17.3924 -17.4464 PRESSURE: 40045000 -15.3889 193.806 148.874 193.806 158.169 436.188 148.874 436.188 -313.838 GPRESSURE: 40045000 7.36752 292.663 37.5457 122.929 256.356 342.742 73.3719 349.44 -365.04 PRESSAVG: 40045000 30.532 -12.7259 -45.3317 -12.7259 45.6631 40.1233 -45.3317 40.1233 -18.5364 GPRESSAVG: 40045000 30.3822 -12.1741 -47.2028 -13.2042 44.3477 38.6599 -42.8314 41.3232 -17.9499 TIMING: 40045000 CPU: 13173.2, 0.00983666/step Wall: 13173.2, 0.00983666/step, 27.2011 hours remaining, 3890.511719 MB of memory 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 1881.7099 10456.2484 6918.1978 84.2434 -81405.8576 472.9276 0.0000 0.0000 24447.6014 -37144.9290 310.6833 -61592.5304 -36966.7749 310.9240 -57.0192 -33.7721 348994.0965 19.2196 18.9267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40045000 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: 40045500 397.407 -230.042 253.618 -230.042 307.048 -124.205 253.618 -124.205 -316.167 GPRESSURE: 40045500 457.596 -351.25 299.432 -163.38 235.738 -43.6585 377.037 -210.68 -238.964 PRESSAVG: 40045500 28.8164 -0.73598 -37.3425 -0.73598 -15.4675 -25.5549 -37.3425 -25.5549 -11.0939 GPRESSAVG: 40045500 28.81 -0.487311 -36.3147 -2.08809 -15.9819 -25.4574 -38.7505 -25.0884 -9.21462 TIMING: 40045500 CPU: 13178.1, 0.00979928/step Wall: 13178.1, 0.00979929/step, 27.0964 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40045500 1850.5746 10370.3784 6850.7577 90.2018 -82060.3324 770.8509 0.0000 0.0000 24532.2079 -37595.3611 311.7585 -62127.5690 -37414.8919 308.9159 129.4292 151.4564 347568.4027 0.7517 1.2045 LDB: ============= START OF LOAD BALANCING ============== 13182.3 LDB: ============== END OF LOAD BALANCING =============== 13182.3 LDB: =============== DONE WITH MIGRATION ================ 13182.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13182.7 LDB: Largest compute 2463 load 0.044466 is 13.4% of average load 0.332023 LDB: Average compute 0.012554 is 3.8% of average load 0.332023 LDB: TIME 13182.7 LOAD: AVG 0.332023 MAX 0.363973 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13182.7 LOAD: AVG 0.332023 MAX 0.363973 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13182.7 LOAD: AVG 0.332023 MAX 0.351598 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13182.7 LDB: =============== DONE WITH MIGRATION ================ 13182.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40046000 -146.361 291.202 303.734 291.202 -98.8552 -57.2421 303.734 -57.2421 124.904 GPRESSURE: 40046000 -121.346 261.965 300.462 281.715 -17.377 -125.921 285.073 -120.805 32.4437 PRESSAVG: 40046000 48.5383 32.6927 -12.8137 32.6927 -2.02562 -31.7933 -12.8137 -31.7933 20.908 GPRESSAVG: 40046000 48.0926 32.2137 -12.1628 34.0473 -4.2169 -31.4498 -12.8507 -33.0341 19.1791 TIMING: 40046000 CPU: 13183.1, 0.00989838/step Wall: 13183.1, 0.00989838/step, 27.369 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40046000 1924.2225 10433.5893 6887.7506 94.2694 -81558.4025 562.1304 0.0000 0.0000 24329.9207 -37326.5197 309.1878 -61656.4403 -37149.7488 308.7475 -40.1042 -35.4264 350996.7959 22.4736 21.0183 PRESSURE: 40046500 -47.3018 -175.136 154.831 -175.136 -539.334 -61.1104 154.831 -61.1104 369.547 GPRESSURE: 40046500 15.0991 -93.7693 127.91 -105.94 -455.691 134.033 -38.7134 -91.6624 252.783 PRESSAVG: 40046500 21.9978 41.6728 9.68261 41.6728 -40.7169 0.688597 9.68261 0.688597 -3.23447 GPRESSAVG: 40046500 23.001 39.9148 8.34874 41.2255 -37.9846 2.10406 10.8313 0.475325 -4.94675 TIMING: 40046500 CPU: 13188, 0.00982709/step Wall: 13188, 0.00982709/step, 27.1705 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40046500 1918.6292 10563.1016 6875.4480 101.1867 -81740.2672 799.1929 0.0000 0.0000 24304.2902 -37178.4187 308.8621 -61482.7088 -36999.3248 309.9672 -72.3629 -62.6028 349817.8159 -7.3179 -6.6435 PRESSURE: 40047000 -128.137 -131.375 193.739 -131.375 882.776 -456.556 193.739 -456.556 691.63 GPRESSURE: 40047000 -100.532 -79.302 67.2265 -220.623 806.374 -506.689 393.834 -268.544 833.282 PRESSAVG: 40047000 41.1007 -14.0547 -30.0485 -14.0547 -42.4975 30.4991 -30.0485 30.4991 -16.9471 GPRESSAVG: 40047000 39.8429 -13.7519 -30.4095 -16.7879 -41.2358 31.1866 -29.0269 30.9944 -17.484 TIMING: 40047000 CPU: 13192.9, 0.00976684/step Wall: 13192.9, 0.00976684/step, 27.0026 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40047000 1890.8932 10262.9861 6878.9658 89.9779 -81603.2873 633.4214 0.0000 0.0000 24478.3787 -37368.6643 311.0744 -61847.0430 -37183.5461 309.6611 482.0897 513.0415 349122.9265 -6.1146 -6.2923 LDB: ============= START OF LOAD BALANCING ============== 13198 LDB: ============== END OF LOAD BALANCING =============== 13198 LDB: =============== DONE WITH MIGRATION ================ 13198 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13198.4 LDB: Largest compute 109 load 0.044698 is 13.5% of average load 0.332210 LDB: Average compute 0.012546 is 3.8% of average load 0.332210 LDB: TIME 13198.4 LOAD: AVG 0.33221 MAX 0.354442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13198.4 LOAD: AVG 0.33221 MAX 0.354442 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13198.4 LOAD: AVG 0.33221 MAX 0.351943 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13198.4 LDB: =============== DONE WITH MIGRATION ================ 13198.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40047500 109.934 211.776 215.874 211.776 -424.365 -159.252 215.874 -159.252 -398.656 GPRESSURE: 40047500 50.1044 7.43177 80.2462 20.1735 -385.481 -139.61 333.8 -169.787 -328.244 PRESSAVG: 40047500 13.7714 -22.1653 22.3545 -22.1653 -5.62987 -2.46846 22.3545 -2.46846 9.61402 GPRESSAVG: 40047500 12.627 -23.9944 23.794 -22.6759 -6.49156 -2.10884 22.61 -3.23106 10.5309 TIMING: 40047500 CPU: 13197.7, 0.00978474/step Wall: 13197.7, 0.00978474/step, 27.0507 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40047500 1952.0950 10436.0527 6858.5835 88.8518 -81690.0411 689.1331 0.0000 0.0000 24271.2711 -37394.0540 308.4425 -61665.3251 -37208.6700 309.1514 -237.6957 -221.2069 349256.8602 5.9185 5.5554 PRESSURE: 40048000 -199.598 343.243 -84.7645 343.243 -496.02 -236.32 -84.7645 -236.32 -68.818 GPRESSURE: 40048000 -205.143 361.521 -172.956 376.607 -529.568 -195.361 -83.3646 -287.619 -11.7737 PRESSAVG: 40048000 35.7973 -30.0591 -23.4605 -30.0591 -33.4177 -41.1783 -23.4605 -41.1783 -18.8599 GPRESSAVG: 40048000 34.8631 -28.5326 -23.7406 -34.0295 -35.4602 -41.8171 -23.2434 -40.9535 -20.0301 TIMING: 40048000 CPU: 13202.6, 0.00977517/step Wall: 13202.6, 0.00977517/step, 27.0229 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40048000 1880.9009 10350.3386 6867.3293 87.5586 -81561.9341 625.6912 0.0000 0.0000 24340.2425 -37409.8731 309.3190 -61750.1156 -37224.7607 309.6871 -254.8122 -248.8281 349507.6672 -5.4934 -6.8757 PRESSURE: 40048500 -889.977 -290.708 33.8096 -290.708 -525.339 264.795 33.8096 264.795 -456.55 GPRESSURE: 40048500 -813.555 -362.348 45.2235 -98.87 -658.53 261.132 185.593 252.16 -328.27 PRESSAVG: 40048500 -18.8408 26.4504 -24.455 26.4504 -13.1461 -43.7957 -24.455 -43.7957 -31.5448 GPRESSAVG: 40048500 -19.2522 26.897 -24.7738 26.4406 -11.4159 -44.8089 -23.9024 -41.7232 -30.0442 TIMING: 40048500 CPU: 13207.5, 0.00980851/step Wall: 13207.5, 0.00980851/step, 27.1137 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40048500 1944.8950 10439.9689 6867.3418 85.7220 -81553.9866 512.1244 0.0000 0.0000 24136.0369 -37567.8975 306.7239 -61703.9344 -37389.3731 307.8718 -623.9550 -600.1182 350436.5943 -21.1772 -20.2374 LDB: ============= START OF LOAD BALANCING ============== 13213.6 LDB: ============== END OF LOAD BALANCING =============== 13213.6 LDB: =============== DONE WITH MIGRATION ================ 13213.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13214 LDB: Largest compute 2463 load 0.043295 is 13.1% of average load 0.330257 LDB: Average compute 0.012517 is 3.8% of average load 0.330257 LDB: TIME 13214 LOAD: AVG 0.330257 MAX 0.352888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13214 LOAD: AVG 0.330257 MAX 0.352888 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13214 LOAD: AVG 0.330257 MAX 0.348603 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13214 LDB: =============== DONE WITH MIGRATION ================ 13214 Info: useSync: 1 useProxySync: 0 PRESSURE: 40049000 88.3947 42.8692 -148.009 42.8692 347.391 -165.194 -148.009 -165.194 330.911 GPRESSURE: 40049000 259.709 171.583 -13.9261 129.499 363.337 -26.6137 -103.499 97.1637 227.331 PRESSAVG: 40049000 33.7339 12.2309 -0.0503986 12.2309 -29.0678 6.88041 -0.0503987 6.88041 13.9501 GPRESSAVG: 40049000 34.0191 12.8343 1.10283 13.179 -28.3665 8.97406 -0.0677135 6.12732 13.9555 TIMING: 40049000 CPU: 13212.4, 0.00980736/step Wall: 13212.4, 0.00980736/step, 27.1092 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40049000 1893.6282 10514.7971 6859.4916 91.2113 -81409.5887 511.9405 0.0000 0.0000 24216.5469 -37321.9732 307.7470 -61538.5201 -37158.9359 309.4878 255.5656 283.4591 348707.3769 6.2054 6.5360 PRESSURE: 40049500 526.118 -165.447 35.16 -165.447 -439.274 97.7704 35.16 97.7704 -468.53 GPRESSURE: 40049500 275.4 -265.147 116.42 -94.1973 -187.214 7.94884 132.955 180.09 -395.034 PRESSAVG: 40049500 23.0406 -0.740934 36.9373 -0.740934 2.63504 -8.00741 36.9373 -8.00741 9.66837 GPRESSAVG: 40049500 19.9056 -1.48669 36.9266 -0.177716 2.68266 -6.46278 35.3644 -7.87789 10.6889 TIMING: 40049500 CPU: 13217.3, 0.00981067/step Wall: 13217.3, 0.00981067/step, 27.117 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40049500 1931.6817 10369.4709 6874.4940 90.9903 -81572.0622 556.6309 0.0000 0.0000 24350.4265 -37398.3678 309.4484 -61748.7944 -37222.1198 309.4836 -127.2286 -102.2827 348773.1905 11.7813 11.0924 PRESSURE: 40050000 149.785 305.227 536.817 305.227 123.108 -255.954 536.817 -255.954 28.1797 GPRESSURE: 40050000 183.019 165.535 514.174 97.0835 296.432 -338.705 703.998 -342.009 -11.0925 PRESSAVG: 40050000 -26.2947 24.9351 37.5067 24.9351 -25.251 35.6336 37.5067 35.6336 10.3537 GPRESSAVG: 40050000 -27.3467 24.403 36.5207 24.7958 -26.081 35.5541 37.6716 33.7686 11.2483 TIMING: 40050000 CPU: 13222.2, 0.00980682/step Wall: 13222.2, 0.00980682/step, 27.105 hours remaining, 3890.511719 MB of memory 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 1924.0974 10468.0798 6837.4853 96.6918 -81563.4386 600.5899 0.0000 0.0000 24475.1024 -37161.3920 311.0328 -61636.4943 -36985.4620 309.9689 100.3574 156.1195 348696.3495 -13.7307 -14.0598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40050000 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: 40050500 501.719 57.629 188.02 57.629 126.652 254.669 188.02 254.669 0.0440495 GPRESSURE: 40050500 530.869 -33.3152 64.5771 -112.296 208.023 188.007 209.053 329.462 -55.6698 PRESSAVG: 40050500 11.7996 44.6094 43.3872 44.6094 -38.6366 -60.1352 43.3872 -60.1352 11.0593 GPRESSAVG: 40050500 10.4513 44.6987 42.219 45.0697 -38.9866 -61.2044 42.6588 -60.0722 10.7499 TIMING: 40050500 CPU: 13227.2, 0.00992036/step Wall: 13227.2, 0.00992036/step, 27.4174 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40050500 1928.5747 10499.7182 6863.0776 93.2179 -81667.9212 692.9493 0.0000 0.0000 24360.8570 -37229.5264 309.5809 -61590.3833 -37043.8898 310.7139 209.4716 227.7408 349367.6375 -5.2593 -5.9285 LDB: ============= START OF LOAD BALANCING ============== 13229.4 LDB: ============== END OF LOAD BALANCING =============== 13229.4 LDB: =============== DONE WITH MIGRATION ================ 13229.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13229.8 LDB: Largest compute 78 load 0.043386 is 13.1% of average load 0.330003 LDB: Average compute 0.012496 is 3.8% of average load 0.330003 LDB: TIME 13229.8 LOAD: AVG 0.330003 MAX 0.359508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13229.8 LOAD: AVG 0.330003 MAX 0.359508 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13229.8 LOAD: AVG 0.330003 MAX 0.349035 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13229.8 LDB: =============== DONE WITH MIGRATION ================ 13229.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40051000 -133.875 -38.9851 -159.738 -38.9851 -228.502 -351.623 -159.738 -351.623 -377.538 GPRESSURE: 40051000 -171.322 -24.7509 -72.7927 23.7039 -176.307 -599.289 -113.374 -188.539 -336.314 PRESSAVG: 40051000 53.9455 67.1227 19.6651 67.1227 -59.9962 -9.23528 19.6651 -9.23528 13.32 GPRESSAVG: 40051000 53.2885 69.7147 19.5909 66.9734 -59.6943 -9.58384 21.3421 -10.3782 15.0176 TIMING: 40051000 CPU: 13232.1, 0.00978768/step Wall: 13232.1, 0.00978768/step, 27.0494 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40051000 1949.7206 10509.8335 6882.6161 92.5634 -81549.0730 527.5333 0.0000 0.0000 24476.8099 -37109.9962 311.0545 -61586.8061 -36930.7989 310.6152 -246.6386 -227.9810 349810.0667 2.4231 2.8706 PRESSURE: 40051500 -381.756 79.4735 35.9853 79.4735 -242.661 -330.967 35.9853 -330.967 -636.359 GPRESSURE: 40051500 -295.514 123.323 52.3718 151.583 -152.242 -447.145 -94.3063 -321.275 -736.478 PRESSAVG: 40051500 107.807 86.0164 36.5443 86.0164 -77.5076 -40.4158 36.5443 -40.4158 -18.0966 GPRESSAVG: 40051500 107.57 85.0212 35.8482 84.2845 -78.4328 -36.7645 33.7133 -41.1999 -18.0931 TIMING: 40051500 CPU: 13237, 0.00977891/step Wall: 13237, 0.00977891/step, 27.0238 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40051500 1941.7388 10442.6255 6882.6059 88.1310 -81498.3035 474.3355 0.0000 0.0000 24506.9039 -37161.9629 311.4369 -61668.8668 -36983.1958 310.7658 -420.2587 -394.7444 349635.2675 4.0676 3.6815 PRESSURE: 40052000 553.399 -110.365 89.7058 -110.365 54.4007 129.112 89.7058 129.112 243.498 GPRESSURE: 40052000 522.326 -127.696 145.422 140.48 282.712 219.087 -82.2194 39.9638 180.112 PRESSAVG: 40052000 -6.94886 43.2525 27.8689 43.2525 8.41354 -10.2445 27.8689 -10.2445 -23.115 GPRESSAVG: 40052000 -6.08906 45.0316 28.5823 42.5915 6.05021 -10.1376 28.9748 -10.1983 -23.8126 TIMING: 40052000 CPU: 13241.9, 0.00977868/step Wall: 13241.9, 0.00977868/step, 27.0218 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40052000 1887.0342 10376.4847 6895.7702 99.6571 -81621.9328 622.6210 0.0000 0.0000 24129.4059 -37610.9598 306.6396 -61740.3657 -37431.8553 309.6942 283.7659 328.3834 349636.4365 -7.2168 -7.9505 LDB: ============= START OF LOAD BALANCING ============== 13245.1 LDB: ============== END OF LOAD BALANCING =============== 13245.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13245.1 LDB: ============= START OF LOAD BALANCING ============== 13245.5 LDB: Largest compute 2463 load 0.046083 is 14.0% of average load 0.330083 LDB: Average compute 0.012521 is 3.8% of average load 0.330083 LDB: TIME 13245.5 LOAD: AVG 0.330083 MAX 0.36115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13245.5 LOAD: AVG 0.330083 MAX 0.36115 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13245.5 LOAD: AVG 0.330083 MAX 0.349641 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13245.5 LDB: =============== DONE WITH MIGRATION ================ 13245.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40052500 -302.108 -33.4606 -93.1944 -33.4606 -264.012 29.1818 -93.1944 29.1818 -345.723 GPRESSURE: 40052500 -220.675 86.5702 -138.78 -108.797 -201.944 -4.40781 -103.79 311.979 -384.167 PRESSAVG: 40052500 42.1348 28.9145 32.0678 28.9145 -83.1789 49.7528 32.0678 49.7528 18.4158 GPRESSAVG: 40052500 41.3124 29.2287 28.9611 29.0463 -82.7652 48.8354 34.5654 50.2544 19.5261 TIMING: 40052500 CPU: 13246.8, 0.00979949/step Wall: 13246.8, 0.00979948/step, 27.0779 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40052500 1920.6628 10443.7113 6885.8448 77.6733 -81306.1625 478.2525 0.0000 0.0000 24267.1056 -37232.9121 308.3895 -61500.0177 -37059.1046 309.0615 -303.9473 -268.9286 349563.7766 -7.5428 -7.3089 PRESSURE: 40053000 131.023 -106.43 -205.546 -106.43 554.258 -114.196 -205.546 -114.196 16.3917 GPRESSURE: 40053000 144.477 -180.018 -148.402 30.4507 504.097 -101.426 -327.165 -3.14942 113.955 PRESSAVG: 40053000 18.1235 71.2283 -38.9471 71.2283 -9.42547 68.1647 -38.9471 68.1647 -17.4141 GPRESSAVG: 40053000 18.1294 70.5581 -38.3368 70.5233 -9.6478 69.3038 -39.1096 67.4892 -16.7194 TIMING: 40053000 CPU: 13251.7, 0.00977154/step Wall: 13251.7, 0.00977154/step, 26.9993 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40053000 1912.3299 10473.7423 6821.2379 82.8320 -81612.1113 652.0930 0.0000 0.0000 24248.3774 -37421.4990 308.1515 -61669.8763 -37244.7106 309.2655 233.8909 254.1763 348722.2799 -2.9053 -2.7460 PRESSURE: 40053500 -46.7378 50.9617 -117.861 50.9617 418.556 -33.7747 -117.861 -33.7747 880.867 GPRESSURE: 40053500 111.788 14.8577 -23.0818 137.48 297.376 115.231 -240.969 -9.99707 884.252 PRESSAVG: 40053500 62.6432 31.6669 -85.563 31.6669 -27.9697 7.85354 -85.563 7.85354 -36.4231 GPRESSAVG: 40053500 62.6025 28.5563 -84.2959 32.7607 -28.581 9.07248 -83.6581 6.14979 -36.5403 TIMING: 40053500 CPU: 13256.6, 0.00981018/step Wall: 13256.6, 0.00981017/step, 27.1047 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40053500 1892.8196 10457.3558 6845.4165 92.7796 -81363.9755 735.4456 0.0000 0.0000 24647.8251 -36692.3332 313.2278 -61340.1584 -36518.4105 311.0993 417.5615 431.1383 350432.9134 -0.5832 -0.8396 LDB: ============= START OF LOAD BALANCING ============== 13260.7 LDB: ============== END OF LOAD BALANCING =============== 13260.7 LDB: =============== DONE WITH MIGRATION ================ 13260.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13261.1 LDB: Largest compute 2648 load 0.043176 is 13.1% of average load 0.330204 LDB: Average compute 0.012455 is 3.8% of average load 0.330204 LDB: TIME 13261.1 LOAD: AVG 0.330204 MAX 0.358749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13261.1 LOAD: AVG 0.330204 MAX 0.358749 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13261.1 LOAD: AVG 0.330204 MAX 0.349441 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13261.1 LDB: =============== DONE WITH MIGRATION ================ 13261.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40054000 123.511 8.44288 13.5616 8.44288 460.466 18.3409 13.5616 18.3409 303.122 GPRESSURE: 40054000 118.164 177.68 -34.8947 -116.492 512.599 56.0571 22.4132 72.0337 311.994 PRESSAVG: 40054000 67.4386 39.6163 26.096 39.6163 -79.9484 27.1438 26.096 27.1438 43.1787 GPRESSAVG: 40054000 62.6084 40.6247 26.0791 38.9838 -79.9012 28.988 25.9566 24.8977 43.2031 TIMING: 40054000 CPU: 13261.5, 0.00980025/step Wall: 13261.5, 0.00980025/step, 27.0759 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40054000 1860.5721 10378.4646 6860.1162 90.7076 -81615.0728 773.5819 0.0000 0.0000 24172.1660 -37479.4644 307.1830 -61651.6304 -37299.2191 309.9307 295.6996 314.2525 349884.7391 10.2230 8.6368 PRESSURE: 40054500 -265.791 168.348 47.8257 168.348 226.345 33.2991 47.8257 33.2991 -272.866 GPRESSURE: 40054500 -249.487 220.885 25.2856 187.186 95.3437 33.8448 33.8329 118.205 -52.0702 PRESSAVG: 40054500 -5.98719 85.912 26.1395 85.912 15.2958 -52.532 26.1395 -52.532 13.0229 GPRESSAVG: 40054500 -7.29454 85.3685 26.838 85.5014 16.6981 -54.6606 27.1377 -52.2995 12.53 TIMING: 40054500 CPU: 13266.4, 0.00983838/step Wall: 13266.4, 0.00983838/step, 27.1799 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40054500 1937.1766 10379.8976 6855.0930 91.4856 -81394.7073 478.8657 0.0000 0.0000 24327.4788 -37324.7101 309.1568 -61652.1888 -37147.3557 308.7478 -104.1040 -68.7378 350999.9314 7.4438 7.3112 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 -162.8 82.1552 225.228 82.1552 -26.18 -61.9191 225.228 -61.9191 -734.567 GPRESSURE: 40055000 -44.3102 139.489 191.523 155.947 -23.9253 -66.0487 57.2147 -185.683 -744.263 PRESSAVG: 40055000 -5.92829 83.9199 4.80261 83.9199 -3.34283 10.2051 4.80261 10.2051 -0.469948 GPRESSAVG: 40055000 -4.18513 81.7674 5.27142 85.2508 -5.37837 10.7567 5.07355 10.5232 -0.164513 TIMING: 40055000 CPU: 13271.3, 0.00973617/step Wall: 13271.3, 0.00973618/step, 26.8962 hours remaining, 3890.511719 MB of memory 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 1899.8497 10430.6258 6895.7699 90.6775 -81497.8297 672.8055 0.0000 0.0000 24541.4616 -36966.6397 311.8761 -61508.1013 -36780.4222 309.6317 -307.8490 -270.8330 350941.9604 -3.2470 -3.2427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40055000 LDB: ============= START OF LOAD BALANCING ============== 13276.4 LDB: ============== END OF LOAD BALANCING =============== 13276.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13276.4 LDB: ============= START OF LOAD BALANCING ============== 13276.8 LDB: Largest compute 2646 load 0.043896 is 13.3% of average load 0.329288 LDB: Average compute 0.012429 is 3.8% of average load 0.329288 LDB: TIME 13276.8 LOAD: AVG 0.329288 MAX 0.355423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13276.8 LOAD: AVG 0.329288 MAX 0.355423 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13276.8 LOAD: AVG 0.329288 MAX 0.348605 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13276.8 LDB: =============== DONE WITH MIGRATION ================ 13276.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40055500 27.4029 64.8301 74.4002 64.8301 -285.774 26.4908 74.4002 26.4908 251.193 GPRESSURE: 40055500 48.1127 19.3311 57.3489 190.948 -210.103 -24.9774 -139.438 44.9646 223.995 PRESSAVG: 40055500 19.5736 24.5978 -4.59383 24.5978 -86.6583 -23.6323 -4.59383 -23.6323 12.9222 GPRESSAVG: 40055500 17.8155 22.8553 -5.14229 23.6326 -86.1692 -23.5371 -5.26134 -23.214 13.5255 TIMING: 40055500 CPU: 13276.1, 0.00975185/step Wall: 13276.1, 0.00975185/step, 26.9381 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40055500 1901.9655 10416.4509 6830.6722 90.8965 -81265.2839 577.2035 0.0000 0.0000 24556.0313 -36892.0638 312.0612 -61448.0951 -36708.9376 310.9904 -2.3927 20.6680 351746.6678 -18.0542 -18.2761 PRESSURE: 40056000 119.742 -7.43248 -280.38 -7.43248 458.447 225.688 -280.38 225.688 -1047.52 GPRESSURE: 40056000 125.893 -32.8603 -262.163 49.919 291.762 138.288 -132.511 72.1692 -813.395 PRESSAVG: 40056000 -33.6168 81.3018 -18.8219 81.3018 -16.8727 -3.55376 -18.8219 -3.55376 -17.0729 GPRESSAVG: 40056000 -34.7458 80.2987 -17.6518 79.4941 -19.4274 -5.98465 -18.5625 -2.18715 -17.262 TIMING: 40056000 CPU: 13281, 0.00967333/step Wall: 13281, 0.00967333/step, 26.7199 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40056000 1900.1788 10451.8417 6848.7762 99.0028 -81705.1964 764.0785 0.0000 0.0000 24477.5842 -37163.7343 311.0643 -61641.3186 -36980.1992 310.5614 -156.4420 -131.9134 350351.4405 -22.5208 -23.8118 PRESSURE: 40056500 990.778 365.542 -76.7623 365.542 5.00545 -79.4242 -76.7623 -79.4242 72.7731 GPRESSURE: 40056500 865.31 429.294 115.399 345.955 77.7245 -37.0713 -81.6207 50.3241 124.727 PRESSAVG: 40056500 8.2163 62.8454 9.62221 62.8454 -8.48366 -27.0717 9.62221 -27.0717 -19.4222 GPRESSAVG: 40056500 9.81005 63.8014 8.9266 62.2696 -8.1036 -25.7163 9.88899 -25.8137 -19.1941 TIMING: 40056500 CPU: 13285.8, 0.009702/step Wall: 13285.8, 0.00970199/step, 26.7977 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40056500 1922.3287 10420.3130 6848.1296 91.3379 -81666.5470 704.4036 0.0000 0.0000 24512.3922 -37167.6420 311.5067 -61680.0342 -36980.6767 310.5804 356.1856 355.9202 350180.7044 -6.5632 -5.8292 LDB: ============= START OF LOAD BALANCING ============== 13291.9 LDB: ============== END OF LOAD BALANCING =============== 13291.9 LDB: =============== DONE WITH MIGRATION ================ 13291.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13292.3 LDB: Largest compute 78 load 0.044992 is 13.6% of average load 0.329737 LDB: Average compute 0.012441 is 3.8% of average load 0.329737 LDB: TIME 13292.3 LOAD: AVG 0.329737 MAX 0.359863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13292.3 LOAD: AVG 0.329737 MAX 0.359863 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13292.3 LOAD: AVG 0.329737 MAX 0.349253 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13292.3 LDB: =============== DONE WITH MIGRATION ================ 13292.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40057000 5.51799 224.029 157.554 224.029 274.969 -178.291 157.554 -178.291 243.968 GPRESSURE: 40057000 112.369 162.758 225.49 263.527 296.994 -268.85 182.455 -212.555 187.084 PRESSAVG: 40057000 -7.51867 35.7227 -9.74852 35.7227 -28.8174 15.6729 -9.74852 15.6729 11.0733 GPRESSAVG: 40057000 -8.55567 35.9639 -8.89539 36.835 -30.4368 13.6736 -10.1563 15.4615 11.4475 TIMING: 40057000 CPU: 13290.7, 0.00972981/step Wall: 13290.7, 0.00972981/step, 26.8732 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40057000 1895.9761 10361.0230 6939.2857 86.9364 -81451.4338 691.0678 0.0000 0.0000 24306.0219 -37171.1229 308.8841 -61477.1448 -37001.1395 309.6138 174.8183 198.8159 350749.0353 -8.4209 -9.1816 PRESSURE: 40057500 50.4184 -60.5322 58.3527 -60.5322 101.913 7.99949 58.3527 7.99949 -107.034 GPRESSURE: 40057500 -80.9962 -134.83 -55.2911 -46.4063 139.261 187.314 -96.056 35.5508 22.8758 PRESSAVG: 40057500 4.67496 17.6439 6.59267 17.6439 20.9102 -91.3992 6.59267 -91.3992 -14.6365 GPRESSAVG: 40057500 3.47129 15.8796 5.7355 17.9201 22.9959 -89.1342 6.40665 -92.3813 -15.1856 TIMING: 40057500 CPU: 13295.5, 0.00964736/step Wall: 13295.5, 0.00964737/step, 26.6441 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40057500 1859.2948 10476.3976 6834.5362 89.5702 -81341.7513 654.8737 0.0000 0.0000 24527.8188 -36899.2599 311.7027 -61427.0788 -36725.5832 310.0908 15.0994 27.0469 351190.1164 3.6496 3.7605 PRESSURE: 40058000 501.103 237.001 -37.4773 237.001 -192.724 -279.617 -37.4773 -279.617 -150.032 GPRESSURE: 40058000 560.817 220.668 -51.3785 117.21 -258.304 -344.92 0.339793 -352.623 -143.217 PRESSAVG: 40058000 -7.37585 -3.75503 8.83925 -3.75503 20.595 5.08399 8.83925 5.08399 -11.4005 GPRESSAVG: 40058000 -9.65504 -2.463 7.88701 -2.59957 19.9795 2.69783 7.71138 4.07531 -11.785 TIMING: 40058000 CPU: 13300.4, 0.00979545/step Wall: 13300.4, 0.00979545/step, 27.0518 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40058000 1894.1270 10396.5914 6898.3609 98.1906 -81388.5203 560.2558 0.0000 0.0000 24501.0754 -37039.9192 311.3629 -61540.9946 -36858.5693 310.4527 52.7821 53.0987 350961.7525 0.6062 -0.4868 PRESSURE: 40058500 274.706 214.961 246.767 214.961 344.033 -303.701 246.767 -303.701 81.3391 GPRESSURE: 40058500 190.101 292.602 228.352 166.416 325.395 -210.977 147.028 -350.702 169.972 PRESSAVG: 40058500 -73.319 22.8918 -50.2132 22.8918 34.8478 2.03582 -50.2132 2.03582 18.3499 GPRESSAVG: 40058500 -73.8116 23.5111 -48.3564 23.2025 35.1854 1.47385 -49.8854 2.8222 18.1937 TIMING: 40058500 CPU: 13305.3, 0.00980216/step Wall: 13305.3, 0.00980216/step, 27.0689 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40058500 1851.7218 10349.1679 6919.1484 104.4580 -81543.1787 487.2050 0.0000 0.0000 24622.3945 -37209.0831 312.9046 -61831.4776 -37021.9103 309.6518 233.3592 228.4891 349582.7364 -6.7071 -6.8108 LDB: ============= START OF LOAD BALANCING ============== 13307.5 LDB: ============== END OF LOAD BALANCING =============== 13307.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13307.5 LDB: ============= START OF LOAD BALANCING ============== 13307.9 LDB: Largest compute 2463 load 0.043257 is 13.1% of average load 0.330110 LDB: Average compute 0.012474 is 3.8% of average load 0.330110 LDB: TIME 13307.9 LOAD: AVG 0.33011 MAX 0.362885 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13307.9 LOAD: AVG 0.33011 MAX 0.362885 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13307.9 LOAD: AVG 0.33011 MAX 0.349134 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13307.9 LDB: =============== DONE WITH MIGRATION ================ 13307.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40059000 195.513 118.896 88.6128 118.896 50.0457 -212.104 88.6128 -212.104 450.764 GPRESSURE: 40059000 162.738 70.9434 53.3556 36.3877 74.2865 -73.6256 -36.331 -410.414 471.462 PRESSAVG: 40059000 28.7572 51.0328 -4.43379 51.0328 -22.7789 9.65803 -4.43379 9.65803 -1.56706 GPRESSAVG: 40059000 28.7482 51.2319 -4.53049 49.7341 -23.2723 9.01319 -2.82432 7.7709 -2.60911 TIMING: 40059000 CPU: 13310.2, 0.00978115/step Wall: 13310.2, 0.00978115/step, 27.0096 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40059000 1803.5599 10513.5434 6878.9037 92.1904 -81235.6756 394.1777 0.0000 0.0000 24392.1738 -37161.1267 309.9789 -61553.3005 -36982.6445 309.3005 232.1077 236.1624 350069.7699 1.4704 0.9556 PRESSURE: 40059500 -209.998 344.304 -16.8631 344.304 -474.212 -162.815 -16.8631 -162.815 124.766 GPRESSURE: 40059500 -121.926 433.206 -37.4189 99.7288 -361.372 -239.167 54.6493 -19.9499 44.2208 PRESSAVG: 40059500 24.6866 -25.2155 -14.2559 -25.2155 -55.0751 -58.4445 -14.2559 -58.4445 2.94024 GPRESSAVG: 40059500 24.439 -23.0358 -15.0383 -29.7871 -54.804 -59.8509 -14.9668 -55.4441 2.3071 TIMING: 40059500 CPU: 13315.1, 0.0098013/step Wall: 13315.1, 0.0098013/step, 27.0638 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40059500 1874.6867 10344.8565 6925.9383 77.7260 -81198.6499 534.7854 0.0000 0.0000 24391.3614 -37049.2957 309.9686 -61440.6571 -36865.9969 309.2645 -186.4812 -146.3591 350534.6802 -9.1494 -9.3527 PRESSURE: 40060000 60.7516 -219.545 -120.335 -219.545 353.536 0.955516 -120.335 0.955516 -37.5978 GPRESSURE: 40060000 200.449 -232.532 -97.9041 -110.491 315.516 -46.5352 -21.7018 81.682 -121.62 PRESSAVG: 40060000 -3.05323 13.675 -14.4068 13.675 -6.42928 15.7551 -14.4068 15.7551 12.6742 GPRESSAVG: 40060000 -3.47483 11.6815 -14.0667 14.2106 -6.6077 17.6585 -15.9138 15.9917 12.5563 TIMING: 40060000 CPU: 13320, 0.00976254/step Wall: 13320, 0.00976254/step, 26.9555 hours remaining, 3890.511719 MB of memory 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 1875.7944 10445.8555 6898.2848 94.2333 -81519.4451 636.8853 0.0000 0.0000 24684.7656 -36883.6262 313.6972 -61568.3918 -36714.1108 310.4318 125.5631 131.4483 349435.4471 1.0639 0.8246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40060000 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 LDB: ============= START OF LOAD BALANCING ============== 13323.1 LDB: ============== END OF LOAD BALANCING =============== 13323.1 LDB: =============== DONE WITH MIGRATION ================ 13323.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13323.5 LDB: Largest compute 2463 load 0.043493 is 13.1% of average load 0.331576 LDB: Average compute 0.012466 is 3.8% of average load 0.331576 LDB: TIME 13323.5 LOAD: AVG 0.331576 MAX 0.359273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13323.5 LOAD: AVG 0.331576 MAX 0.359273 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13323.6 LOAD: AVG 0.331576 MAX 0.351237 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13323.6 LDB: =============== DONE WITH MIGRATION ================ 13323.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40060500 -262.928 -245.356 139.363 -245.356 100.943 -3.60639 139.363 -3.60639 91.3883 GPRESSURE: 40060500 -212.619 -385.441 27.7456 -120.32 108.623 101.25 181.225 -51.3624 74.0866 PRESSAVG: 40060500 42.2665 -42.0621 -61.2413 -42.0621 -57.6721 55.3817 -61.2413 55.3817 30.3191 GPRESSAVG: 40060500 42.0823 -42.9031 -61.9972 -40.4582 -58.2445 55.6226 -58.6977 53.0591 30.1586 TIMING: 40060500 CPU: 13324.9, 0.00979545/step Wall: 13324.9, 0.00979545/step, 27.045 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40060500 1950.1398 10558.6144 6836.6499 108.8805 -81000.5332 388.5718 0.0000 0.0000 24336.9693 -36820.7076 309.2774 -61157.6769 -36647.8386 311.4742 -23.5321 -9.9699 350182.1144 4.9711 4.6655 PRESSURE: 40061000 -320.759 266.411 171.393 266.411 -126.029 264.193 171.393 264.193 -174.442 GPRESSURE: 40061000 -266.744 177.959 -7.96913 292.354 -142.932 350.936 156.232 416.222 -164.642 PRESSAVG: 40061000 23.4698 -30.9045 -32.4045 -30.9045 -7.43471 -10.7043 -32.4045 -10.7043 20.928 GPRESSAVG: 40061000 23.9771 -30.9168 -32.9999 -30.9101 -8.94471 -9.56105 -34.0969 -7.74995 19.993 TIMING: 40061000 CPU: 13329.7, 0.00962663/step Wall: 13329.7, 0.00962663/step, 26.5775 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40061000 1911.3981 10488.6556 6841.3045 93.6397 -81113.7720 492.8540 0.0000 0.0000 24229.7412 -37056.1789 307.9147 -61285.9201 -36879.7990 309.6314 -207.0768 -191.4394 350762.3104 12.3210 11.6751 PRESSURE: 40061500 -222.243 46.3382 307.36 46.3382 246.75 307.409 307.36 307.409 -237.588 GPRESSURE: 40061500 -189.666 62.5289 222.419 59.0396 311.705 248.588 271.878 333.664 -320.509 PRESSAVG: 40061500 39.6471 -44.5018 -19.0122 -44.5018 3.42346 71.398 -19.0122 71.398 7.70099 GPRESSAVG: 40061500 39.8102 -44.689 -17.3126 -44.1769 4.22617 70.4812 -19.7121 70.2497 7.07369 TIMING: 40061500 CPU: 13334.5, 0.00963094/step Wall: 13334.5, 0.00963094/step, 26.5881 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40061500 1911.8146 10494.0634 6872.3183 88.8331 -81240.0974 535.3415 0.0000 0.0000 24475.7332 -36861.9932 311.0408 -61337.7265 -36687.5935 310.0946 -71.0272 -66.1567 350957.0974 16.9239 17.0367 LDB: ============= START OF LOAD BALANCING ============== 13338.6 LDB: ============== END OF LOAD BALANCING =============== 13338.6 LDB: =============== DONE WITH MIGRATION ================ 13338.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13339 LDB: Largest compute 78 load 0.044378 is 13.5% of average load 0.329909 LDB: Average compute 0.012437 is 3.8% of average load 0.329909 LDB: TIME 13339 LOAD: AVG 0.329909 MAX 0.353854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13339 LOAD: AVG 0.329909 MAX 0.353854 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13339 LOAD: AVG 0.329909 MAX 0.349492 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13339 LDB: =============== DONE WITH MIGRATION ================ 13339 Info: useSync: 1 useProxySync: 0 PRESSURE: 40062000 -517.161 -97.3485 -322.354 -97.3485 396.033 -5.6397 -322.354 -5.6397 -218.672 GPRESSURE: 40062000 -389.01 -265.607 -316.649 -138.668 300.114 25.8016 -43.5839 115.312 -148.609 PRESSAVG: 40062000 -54.2959 20.2402 -42.9569 20.2402 61.7624 63.901 -42.9569 63.901 -50.7596 GPRESSAVG: 40062000 -54.7272 17.8234 -41.5255 21.1028 61.7039 65.4261 -43.1892 65.516 -49.9838 TIMING: 40062000 CPU: 13339.3, 0.00959718/step Wall: 13339.3, 0.00959718/step, 26.4936 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40062000 1843.1773 10351.9959 6829.0427 96.3436 -81119.0751 633.4046 0.0000 0.0000 24316.8373 -37048.2737 309.0215 -61365.1110 -36863.8215 310.6865 -113.2667 -79.1683 351855.3642 -14.4310 -14.3357 PRESSURE: 40062500 -270.204 -61.0523 133.652 -61.0523 -269.046 230.988 133.652 230.988 -475.17 GPRESSURE: 40062500 -295.312 -168.477 170.11 50.3868 -172.23 270.666 138.326 264.48 -496.04 PRESSAVG: 40062500 -10.7639 -18.6057 -25.1232 -18.6057 46.1104 22.9091 -25.1232 22.9091 -13.7638 GPRESSAVG: 40062500 -10.8882 -18.8089 -25.3259 -18.2373 45.277 25.3401 -24.8699 24.1744 -13.9203 TIMING: 40062500 CPU: 13344.1, 0.00964767/step Wall: 13344.1, 0.00964766/step, 26.6316 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40062500 1858.8785 10405.1372 6882.1434 98.8009 -81382.5278 547.4309 0.0000 0.0000 24406.5241 -37183.6128 310.1613 -61590.1369 -37011.3659 308.7522 -338.1401 -321.1940 349972.1549 7.1942 6.8228 PRESSURE: 40063000 529.21 25.9771 142.529 25.9771 111.911 222.452 142.529 222.452 614.57 GPRESSURE: 40063000 520.874 131.93 113.436 77.2469 261.252 313.777 -93.608 235.387 491.08 PRESSAVG: 40063000 44.0942 51.5292 -4.07862 51.5292 -57.6872 -0.712108 -4.07862 -0.712108 -4.74284 GPRESSAVG: 40063000 43.4911 49.7408 -4.54028 52.0925 -57.0373 -2.79333 -4.66634 0.900486 -4.64472 TIMING: 40063000 CPU: 13349, 0.00967719/step Wall: 13349, 0.00967719/step, 26.7117 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40063000 1927.4408 10395.0561 6893.6335 89.1688 -81362.4045 565.6701 0.0000 0.0000 24433.5992 -37057.8361 310.5054 -61491.4353 -36895.8362 310.2873 418.5636 424.4016 349850.0297 -6.1120 -6.0636 LDB: ============= START OF LOAD BALANCING ============== 13354.1 LDB: ============== END OF LOAD BALANCING =============== 13354.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13354.1 LDB: ============= START OF LOAD BALANCING ============== 13354.4 LDB: Largest compute 2463 load 0.046096 is 14.0% of average load 0.328841 LDB: Average compute 0.012471 is 3.8% of average load 0.328841 LDB: TIME 13354.4 LOAD: AVG 0.328841 MAX 0.352106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13354.4 LOAD: AVG 0.328841 MAX 0.352106 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13354.4 LOAD: AVG 0.328841 MAX 0.348261 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13354.4 LDB: =============== DONE WITH MIGRATION ================ 13354.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40063500 -71.0103 74.8726 167.145 74.8726 65.033 39.0395 167.145 39.0395 230.296 GPRESSURE: 40063500 -50.4393 16.1253 193.177 -18.1881 -14.1604 70.0886 187.478 -127.204 311.182 PRESSAVG: 40063500 44.9623 23.8453 -45.5355 23.8453 -45.1207 10.6115 -45.5355 10.6115 -38.7416 GPRESSAVG: 40063500 44.3912 24.2291 -46.1975 23.6025 -46.0408 10.602 -44.5319 10.4249 -39.0313 TIMING: 40063500 CPU: 13353.8, 0.00967542/step Wall: 13353.8, 0.00967542/step, 26.7055 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40063500 1872.5403 10289.9386 6829.4089 96.7177 -81406.2232 667.1873 0.0000 0.0000 24331.1636 -37319.2669 309.2036 -61650.4305 -37153.2595 309.2098 74.7728 82.1940 350313.2770 -12.9667 -13.5603 PRESSURE: 40064000 -866.898 -26.9149 -136.567 -26.9149 -511.781 -110.425 -136.567 -110.425 1.42909 GPRESSURE: 40064000 -797.768 42.9906 24.8322 15.6369 -423.499 -102.315 -239.293 -169.094 -50.8812 PRESSAVG: 40064000 70.2383 4.75212 13.5653 4.75212 -34.2324 30.185 13.5653 30.185 18.4555 GPRESSAVG: 40064000 70.045 5.70961 12.8093 4.11717 -33.9416 29.0387 14.2223 30.3164 18.0387 TIMING: 40064000 CPU: 13358.7, 0.00971962/step Wall: 13358.7, 0.00971962/step, 26.8261 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40064000 1946.3003 10278.7996 6851.7465 85.0968 -81102.6437 359.9582 0.0000 0.0000 24178.4829 -37402.2593 307.2633 -61580.7422 -37224.5826 309.3776 -459.0833 -424.0493 350838.8271 18.1538 18.0473 PRESSURE: 40064500 58.4082 125.173 189.533 125.173 -336.164 305.71 189.533 305.71 -437.034 GPRESSURE: 40064500 116.884 201.446 105.878 107.653 -391.869 211.685 338.26 291.972 -350.619 PRESSAVG: 40064500 44.4024 49.9887 38.8601 49.9887 0.958897 -10.6869 38.8601 -10.6869 15.3829 GPRESSAVG: 40064500 45.1762 48.6559 39.3334 51.3976 0.809306 -10.4607 39.9948 -8.9978 14.6889 TIMING: 40064500 CPU: 13363.5, 0.00968005/step Wall: 13363.5, 0.00968005/step, 26.7156 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40064500 1901.6382 10418.4856 6886.9120 91.2892 -81444.0379 581.3448 0.0000 0.0000 24166.5934 -37397.7746 307.1122 -61564.3680 -37210.1700 308.8701 -238.2633 -208.5344 351230.3320 20.2481 20.2248 LDB: ============= START OF LOAD BALANCING ============== 13369.6 LDB: ============== END OF LOAD BALANCING =============== 13369.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13369.6 LDB: ============= START OF LOAD BALANCING ============== 13370 LDB: Largest compute 2463 load 0.044671 is 13.5% of average load 0.331480 LDB: Average compute 0.012460 is 3.8% of average load 0.331480 LDB: TIME 13370 LOAD: AVG 0.33148 MAX 0.359123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13370 LOAD: AVG 0.33148 MAX 0.359123 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13370 LOAD: AVG 0.33148 MAX 0.351005 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13370 LDB: =============== DONE WITH MIGRATION ================ 13370 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 -505.544 144.723 124.131 144.723 -266.427 226.256 124.131 226.256 -522.709 GPRESSURE: 40065000 -453.619 -114.893 191.927 -34.8564 -366.732 225.377 66.9515 109.143 -461.395 PRESSAVG: 40065000 65.2846 7.47367 21.0075 7.47367 -55.5092 -18.5649 21.0075 -18.5649 21.5224 GPRESSAVG: 40065000 68.5624 8.33693 21.1566 8.27583 -55.8908 -16.864 20.8561 -19.1369 19.292 TIMING: 40065000 CPU: 13368.4, 0.00978949/step Wall: 13368.4, 0.00978949/step, 27.0163 hours remaining, 3890.511719 MB of memory 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 1892.2000 10608.4563 6934.3834 88.6860 -81241.8154 466.9936 0.0000 0.0000 24383.7709 -36867.3252 309.8721 -61251.0961 -36692.8754 310.2932 -431.5602 -427.2488 351115.8575 10.4326 10.6546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40065000 PRESSURE: 40065500 -469.66 -193.625 -117.844 -193.625 -138.541 -74.6868 -117.844 -74.6868 649.565 GPRESSURE: 40065500 -400.262 -248.556 -148.152 -19.8131 -75.1429 -81.4163 -26.0058 -80.3783 563.844 PRESSAVG: 40065500 62.3493 82.0563 -17.5362 82.0563 -38.4956 -44.5945 -17.5362 -44.5945 0.426288 GPRESSAVG: 40065500 61.9242 83.5164 -17.627 83.0722 -37.6111 -44.3166 -18.0953 -44.031 1.02626 TIMING: 40065500 CPU: 13373.3, 0.00971724/step Wall: 13373.3, 0.00971724/step, 26.8155 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40065500 1892.7960 10483.1249 6893.1347 99.9087 -81633.3303 707.8915 0.0000 0.0000 24344.3835 -37212.0910 309.3716 -61556.4745 -37034.0021 310.8561 13.7880 29.4797 349817.1191 8.0933 8.4465 PRESSURE: 40066000 -508.979 -83.6295 527.452 -83.6295 127.673 108.06 527.452 108.06 94.1473 GPRESSURE: 40066000 -420.922 -72.0778 595.968 -156.811 106.084 26.0815 409.531 98.2698 91.2441 PRESSAVG: 40066000 -38.5621 -8.51501 44.4924 -8.51501 3.56752 -8.36666 44.4924 -8.36666 -5.454 GPRESSAVG: 40066000 -38.5382 -8.98807 43.8291 -5.83034 4.28865 -10.5975 43.7007 -8.26783 -5.38139 TIMING: 40066000 CPU: 13378.1, 0.00964912/step Wall: 13378.1, 0.00964912/step, 26.6262 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40066000 1906.8423 10452.4171 6879.4789 88.1109 -81439.0309 625.0931 0.0000 0.0000 24324.2017 -37162.8869 309.1151 -61487.0886 -36980.9292 310.3226 -95.7197 -74.5313 349767.4290 -13.4828 -13.2103 PRESSURE: 40066500 -266.323 95.792 203.886 95.792 236.13 -25.9091 203.886 -25.9091 417.576 GPRESSURE: 40066500 -228.177 76.3125 376.056 171.735 206.865 200.932 59.0795 -180.316 494.884 PRESSAVG: 40066500 -12.168 43.8641 -4.14077 43.8641 -26.6214 3.29351 -4.14077 3.29351 20.691 GPRESSAVG: 40066500 -12.6955 44.5543 -3.31081 41.392 -24.8192 3.99569 -3.50667 1.57408 20.5015 TIMING: 40066500 CPU: 13382.9, 0.0096902/step Wall: 13382.9, 0.0096902/step, 26.7382 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40066500 1915.9130 10423.6699 6855.5523 87.4716 -81381.2277 437.0603 0.0000 0.0000 24289.2472 -37372.3134 308.6709 -61661.5605 -37206.1901 309.4338 129.1277 157.8574 349811.5895 -6.0328 -5.6711 LDB: ============= START OF LOAD BALANCING ============== 13385.1 LDB: ============== END OF LOAD BALANCING =============== 13385.1 LDB: =============== DONE WITH MIGRATION ================ 13385.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13385.5 LDB: Largest compute 2463 load 0.045122 is 13.6% of average load 0.332142 LDB: Average compute 0.012501 is 3.8% of average load 0.332142 LDB: TIME 13385.5 LOAD: AVG 0.332142 MAX 0.359751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13385.5 LOAD: AVG 0.332142 MAX 0.359751 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13385.5 LOAD: AVG 0.332142 MAX 0.351579 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13385.5 LDB: =============== DONE WITH MIGRATION ================ 13385.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40067000 63.8487 19.224 46.8827 19.224 51.4825 -76.1954 46.8827 -76.1954 175.556 GPRESSURE: 40067000 107.07 -43.892 -27.9121 -59.668 -13.4243 -173.335 -78.0781 -33.7906 261.01 PRESSAVG: 40067000 11.8196 62.8372 5.96063 62.8372 -17.4381 6.58074 5.96063 6.58074 8.25887 GPRESSAVG: 40067000 12.7091 61.3091 5.3559 63.121 -17.9806 4.83229 5.9754 6.233 8.67166 TIMING: 40067000 CPU: 13387.8, 0.00975999/step Wall: 13387.8, 0.00975999/step, 26.9294 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40067000 1892.5984 10455.4652 6911.5915 83.2538 -81409.6329 548.4819 0.0000 0.0000 24376.2324 -37142.0097 309.7763 -61518.2421 -36964.8382 310.0892 96.9623 118.2185 350078.0484 0.8801 1.1334 PRESSURE: 40067500 -304.031 157.882 168.08 157.882 -223.49 -97.6445 168.08 -97.6445 -290.718 GPRESSURE: 40067500 -228.043 222.771 191.088 354.989 -246.816 -53.0699 202.68 -33.1919 -329.436 PRESSAVG: 40067500 27.5099 -16.229 -23.7175 -16.229 -23.9986 21.742 -23.7175 21.742 18.1102 GPRESSAVG: 40067500 25.7911 -16.3273 -22.8882 -15.1765 -23.4282 22.1623 -21.9298 23.8276 19.4198 TIMING: 40067500 CPU: 13392.7, 0.00970884/step Wall: 13392.7, 0.00970884/step, 26.7869 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40067500 2026.1945 10348.4591 6858.0166 86.3060 -81117.9740 466.0744 0.0000 0.0000 24132.1772 -37200.7463 306.6748 -61332.9235 -37029.1761 309.0559 -272.7464 -268.0983 350411.0944 7.2072 7.2609 PRESSURE: 40068000 -750.187 77.3985 -206.321 77.3985 -136.068 316.39 -206.321 316.39 -273.835 GPRESSURE: 40068000 -770.65 -47.38 -225.24 102.681 45.9403 296.697 -82.4205 313.456 -369.034 PRESSAVG: 40068000 -4.5104 -5.94783 31.7504 -5.94783 13.5337 16.6186 31.7504 16.6186 -6.19053 GPRESSAVG: 40068000 -4.99324 -4.2094 32.3784 -7.34666 13.3741 14.7917 31.5349 18.0031 -6.937 TIMING: 40068000 CPU: 13397.5, 0.00964416/step Wall: 13397.5, 0.00964416/step, 26.6072 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40068000 1867.9059 10328.8560 6912.4554 89.8583 -81238.1799 444.0471 0.0000 0.0000 24663.6510 -36931.4061 313.4289 -61595.0572 -36749.2488 309.8140 -386.6965 -364.5810 351661.1709 0.9443 0.4813 LDB: ============= START OF LOAD BALANCING ============== 13400.6 LDB: ============== END OF LOAD BALANCING =============== 13400.6 LDB: =============== DONE WITH MIGRATION ================ 13400.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13401 LDB: Largest compute 2463 load 0.042860 is 13.0% of average load 0.330943 LDB: Average compute 0.012444 is 3.8% of average load 0.330943 LDB: TIME 13401 LOAD: AVG 0.330943 MAX 0.356527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13401 LOAD: AVG 0.330943 MAX 0.356527 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13401 LOAD: AVG 0.330943 MAX 0.350484 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13401 LDB: =============== DONE WITH MIGRATION ================ 13401 Info: useSync: 1 useProxySync: 0 PRESSURE: 40068500 -219.929 -24.822 -123.823 -24.822 -324.651 33.6725 -123.823 33.6725 569.319 GPRESSURE: 40068500 -231.122 69.0677 -34.8508 27.024 -87.4353 -142.468 -65.9469 -81.6331 470.176 PRESSAVG: 40068500 -20.2487 2.19418 -52.0437 2.19418 0.0819235 20.8243 -52.0437 20.8243 1.71701 GPRESSAVG: 40068500 -20.0438 2.26055 -51.3822 0.964491 -0.823306 22.3093 -52.8722 18.3644 1.30123 TIMING: 40068500 CPU: 13402.3, 0.00964471/step Wall: 13402.3, 0.00964471/step, 26.6073 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40068500 1893.6779 10412.1915 6874.6621 92.9278 -81306.7747 720.0998 0.0000 0.0000 24341.9344 -36971.2813 309.3405 -61313.2157 -36789.0226 310.1047 8.2462 50.5393 350978.4513 -6.1499 -6.5220 PRESSURE: 40069000 -90.7499 102.452 3.90635 102.452 -350.828 -57.844 3.90635 -57.844 181.954 GPRESSURE: 40069000 38.328 38.8781 118.752 -40.9229 -309.552 -53.3676 80.5369 46.9172 130.837 PRESSAVG: 40069000 7.92753 25.0126 33.6775 25.0126 -67.2365 -1.59852 33.6775 -1.59852 10.8423 GPRESSAVG: 40069000 7.54898 23.0231 33.4047 26.382 -68.2615 -2.23812 35.1016 -0.623425 10.6252 TIMING: 40069000 CPU: 13407.1, 0.00960189/step Wall: 13407.1, 0.00960189/step, 26.4879 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40069000 1849.9505 10398.4237 6868.2293 92.4594 -81617.2539 653.7409 0.0000 0.0000 24449.2624 -37305.1878 310.7044 -61754.4502 -37134.6773 310.4063 -86.5413 -46.7956 348777.7716 -16.1555 -16.6958 PRESSURE: 40069500 -351.599 -44.8528 39.5378 -44.8528 -348.83 -193.453 39.5378 -193.453 -490.614 GPRESSURE: 40069500 -385.347 -178.729 74.4453 -38.3181 -255.935 -106.104 12.4934 -244.786 -454.787 PRESSAVG: 40069500 69.4727 -5.72544 11.8462 -5.72544 0.864364 50.2157 11.8462 50.2157 -0.406809 GPRESSAVG: 40069500 69.4081 -5.94187 12.3727 -3.57399 -0.905904 50.8107 12.6587 50.8785 0.900962 TIMING: 40069500 CPU: 13411.9, 0.00960699/step Wall: 13411.9, 0.00960699/step, 26.5006 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40069500 1921.4111 10411.2592 6868.6987 91.6965 -81622.5589 548.3590 0.0000 0.0000 24276.7244 -37504.4099 308.5118 -61781.1344 -37330.3012 308.1373 -397.0140 -365.3565 350152.5660 23.3101 23.1344 LDB: ============= START OF LOAD BALANCING ============== 13416 LDB: ============== END OF LOAD BALANCING =============== 13416 LDB: =============== DONE WITH MIGRATION ================ 13416 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13416.4 LDB: Largest compute 2463 load 0.045984 is 14.0% of average load 0.328763 LDB: Average compute 0.012460 is 3.8% of average load 0.328763 LDB: TIME 13416.4 LOAD: AVG 0.328763 MAX 0.347934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13416.4 LOAD: AVG 0.328763 MAX 0.347934 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13416.4 LOAD: AVG 0.328763 MAX 0.347934 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13416.4 LDB: =============== DONE WITH MIGRATION ================ 13416.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40070000 -64.6162 -158.278 190.499 -158.278 -327.955 74.0278 190.499 74.0278 -49.5574 GPRESSURE: 40070000 -21.4263 -192.651 31.0394 -184.509 -378.614 -28.7198 16.1968 48.552 16.696 PRESSAVG: 40070000 64.9824 -15.2811 -46.4142 -15.2811 -28.4954 21.1158 -46.4142 21.1158 -2.18808 GPRESSAVG: 40070000 63.4239 -13.6479 -47.9587 -18.4146 -26.1244 19.9379 -46.9186 21.0105 -3.24526 TIMING: 40070000 CPU: 13416.7, 0.00964544/step Wall: 13416.7, 0.00964544/step, 26.6053 hours remaining, 3890.511719 MB of memory 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 1810.8971 10521.8388 6861.8895 79.1955 -81699.1893 735.3277 0.0000 0.0000 24255.5775 -37434.4631 308.2430 -61690.0406 -37258.9555 309.0144 -147.3761 -127.7813 351898.4862 11.4330 11.3514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40070000 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: 40070500 -447.724 111.099 -89.6582 111.099 -533.91 -31.0263 -89.6582 -31.0263 -122.193 GPRESSURE: 40070500 -429.261 110.8 -17.6093 138.806 -362.789 42.7437 -119.48 95.1129 -254.544 PRESSAVG: 40070500 18.7834 9.16241 -12.6284 9.16241 -47.4764 103.899 -12.6284 103.899 -5.59388 GPRESSAVG: 40070500 18.9737 8.21113 -11.9073 9.66081 -45.2999 105.331 -12.4064 104.901 -7.13156 TIMING: 40070500 CPU: 13421.6, 0.00966323/step Wall: 13421.6, 0.00966323/step, 26.6531 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40070500 1835.7031 10442.1249 6884.2324 102.0196 -81346.1267 531.6184 0.0000 0.0000 24092.3857 -37458.0426 306.1692 -61550.4282 -37276.6326 310.0472 -367.9427 -348.8645 352341.5218 -11.4290 -11.1526 PRESSURE: 40071000 370.924 -34.956 331.922 -34.956 270.739 107.684 331.922 107.684 -58.1985 GPRESSURE: 40071000 224.218 -104.293 214.626 25.3782 292.818 97.4103 217.498 159.001 109.736 PRESSAVG: 40071000 31.4513 -51.5184 55.766 -51.5184 -5.87546 29.3526 55.766 29.3526 -2.88239 GPRESSAVG: 40071000 31.5716 -52.6972 54.4638 -49.8847 -7.68717 29.4022 54.1877 30.0456 -3.10312 TIMING: 40071000 CPU: 13426.4, 0.00964298/step Wall: 13426.4, 0.00964298/step, 26.5959 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40071000 1866.3834 10426.3435 6906.5124 104.6092 -81382.9745 720.5684 0.0000 0.0000 24262.7436 -37095.8140 308.3341 -61358.5575 -36918.8678 309.8865 194.4882 208.9241 350038.6897 7.5645 6.9271 LDB: ============= START OF LOAD BALANCING ============== 13431.5 LDB: ============== END OF LOAD BALANCING =============== 13431.5 LDB: =============== DONE WITH MIGRATION ================ 13431.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13431.9 LDB: Largest compute 2465 load 0.044475 is 13.4% of average load 0.330783 LDB: Average compute 0.012499 is 3.8% of average load 0.330783 LDB: TIME 13431.9 LOAD: AVG 0.330783 MAX 0.355003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13431.9 LOAD: AVG 0.330783 MAX 0.355003 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13431.9 LOAD: AVG 0.330783 MAX 0.350443 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13431.9 LDB: =============== DONE WITH MIGRATION ================ 13431.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40071500 64.0432 -6.20465 91.5812 -6.20465 299.08 33.2824 91.5812 33.2824 78.6018 GPRESSURE: 40071500 269.396 98.6088 166.638 -102.999 261.629 -31.3781 52.6174 -52.5377 11.4507 PRESSAVG: 40071500 38.3494 -20.6264 37.7678 -20.6264 1.80283 34.0129 37.7678 34.0129 -24.0385 GPRESSAVG: 40071500 38.5189 -20.3039 37.2702 -20.1373 1.64456 34.0644 37.5162 32.2514 -27.2614 TIMING: 40071500 CPU: 13431.2, 0.00968503/step Wall: 13431.2, 0.00968503/step, 26.7105 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40071500 1888.4619 10494.1756 6819.4882 91.9427 -81282.3382 547.9892 0.0000 0.0000 24576.2327 -36864.0480 312.3180 -61440.2807 -36688.1041 310.3779 147.2418 180.8252 351172.2966 5.3713 4.3007 PRESSURE: 40072000 311.918 -347.563 58.2798 -347.563 -203.12 25.0575 58.2798 25.0575 431.437 GPRESSURE: 40072000 396.157 -449.235 99.2505 -373.684 -282.79 -195.95 63.578 -167.04 433.088 PRESSAVG: 40072000 52.5273 4.09713 -12.963 4.09713 -49.0449 -4.22413 -12.963 -4.22413 21.6482 GPRESSAVG: 40072000 52.8661 3.22343 -12.7025 1.66937 -50.3776 -4.12286 -11.8026 -3.97871 20.8368 TIMING: 40072000 CPU: 13436, 0.00959812/step Wall: 13436, 0.00959812/step, 26.4695 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40072000 1861.0417 10476.0955 6843.2578 87.0429 -81271.7329 469.2609 0.0000 0.0000 24438.7020 -37096.3322 310.5702 -61535.0342 -36922.2720 311.5699 180.0785 182.1519 350252.1646 8.3769 7.7751 PRESSURE: 40072500 -88.4669 201.474 -275.327 201.474 141.269 -87.7104 -275.327 -87.7104 290.05 GPRESSURE: 40072500 -4.83844 122.215 -262.933 135.337 109.729 -315.867 -319.71 -41.1246 234.61 PRESSAVG: 40072500 -3.63097 -4.73273 10.1737 -4.73273 58.1838 -42.4408 10.1737 -42.4408 4.18284 GPRESSAVG: 40072500 -3.48085 -3.43481 9.38715 -6.71009 56.8767 -42.3088 10.5594 -41.5375 2.65186 TIMING: 40072500 CPU: 13440.9, 0.00970556/step Wall: 13440.9, 0.00970556/step, 26.7644 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40072500 1930.5082 10271.2222 6792.9908 97.5876 -81158.3303 342.1336 0.0000 0.0000 24380.4328 -37343.4551 309.8297 -61723.8879 -37160.5679 310.1102 114.2842 113.1669 348437.7497 19.5785 18.6826 LDB: ============= START OF LOAD BALANCING ============== 13447 LDB: ============== END OF LOAD BALANCING =============== 13447 LDB: =============== DONE WITH MIGRATION ================ 13447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13447.3 LDB: Largest compute 107 load 0.042909 is 13.0% of average load 0.329696 LDB: Average compute 0.012476 is 3.8% of average load 0.329696 LDB: TIME 13447.4 LOAD: AVG 0.329696 MAX 0.370116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13447.4 LOAD: AVG 0.329696 MAX 0.370116 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13447.4 LOAD: AVG 0.329696 MAX 0.34816 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13447.4 LDB: =============== DONE WITH MIGRATION ================ 13447.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40073000 471.75 -46.5408 -206.627 -46.5408 -39.1692 -206.752 -206.627 -206.752 415.838 GPRESSURE: 40073000 324.935 107.752 -229.909 -43.4299 180.262 -338.799 -9.7317 -407.777 414.576 PRESSAVG: 40073000 -5.90862 -7.78365 -20.082 -7.78365 61.406 -33.1383 -20.082 -33.1383 21.6636 GPRESSAVG: 40073000 -5.8763 -6.11893 -18.2166 -9.71748 61.0376 -34.4226 -21.216 -33.4204 20.6559 TIMING: 40073000 CPU: 13445.8, 0.00974516/step Wall: 13445.8, 0.00974516/step, 26.8723 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40073000 1847.2312 10380.1617 6844.3504 92.5086 -81438.5856 663.5792 0.0000 0.0000 24003.0894 -37607.6651 305.0344 -61610.7545 -37439.0915 308.7303 282.8065 306.5911 350471.8343 25.7203 25.2724 PRESSURE: 40073500 -509.871 -179.6 -131.752 -179.6 -77.328 118.29 -131.752 118.29 -213.888 GPRESSURE: 40073500 -513.92 -310.272 -112.051 -200.5 105.022 -13.9324 96.7575 244.809 -316.779 PRESSAVG: 40073500 12.9068 -90.1724 32.4166 -90.1724 -22.0578 -28.7142 32.4166 -28.7142 -32.2611 GPRESSAVG: 40073500 15.5093 -88.6385 30.9813 -90.5093 -22.2054 -29.309 33.4207 -26.3739 -32.1774 TIMING: 40073500 CPU: 13450.6, 0.00969257/step Wall: 13450.6, 0.00969257/step, 26.7259 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40073500 1938.3944 10451.2998 6846.9466 93.7575 -81538.6364 512.7745 0.0000 0.0000 24556.4477 -37139.0160 312.0665 -61695.4637 -36960.0082 308.7895 -267.0291 -241.8927 349167.8076 -13.8040 -12.9579 PRESSURE: 40074000 -239.524 -274.813 175.847 -274.813 283.3 -247.284 175.847 -247.284 217.174 GPRESSURE: 40074000 -151.959 -165.387 171.073 -573.184 263.627 -109.17 332.496 -198.558 179.581 PRESSAVG: 40074000 27.44 -38.963 -34.7604 -38.963 -68.2661 92.5032 -34.7604 92.5032 -31.0543 GPRESSAVG: 40074000 26.5634 -37.7585 -33.9572 -40.5118 -67.571 95.0716 -33.7551 92.8238 -30.214 TIMING: 40074000 CPU: 13455.5, 0.0097075/step Wall: 13455.5, 0.0097075/step, 26.7657 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40074000 1936.9283 10517.4275 6835.5784 98.0564 -81606.2712 691.6868 0.0000 0.0000 24421.8565 -37104.7372 310.3561 -61526.5937 -36933.0798 311.0075 86.9834 97.0832 350842.1023 -23.9601 -23.7405 PRESSURE: 40074500 -105.797 161.777 -194.241 161.777 33.415 168.92 -194.241 168.92 -180.173 GPRESSURE: 40074500 33.5334 107.632 -159.949 43.559 10.6613 149.518 -249.016 42.5115 -214.091 PRESSAVG: 40074500 26.6447 -42.1118 3.41616 -42.1118 31.5449 -13.2967 3.41616 -13.2967 -4.61364 GPRESSAVG: 40074500 27.05 -42.9256 3.14822 -43.2186 30.865 -13.9147 2.19918 -11.2203 -4.16082 TIMING: 40074500 CPU: 13460.3, 0.00964384/step Wall: 13460.3, 0.00964384/step, 26.5889 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40074500 1939.6321 10400.2469 6829.2097 89.4887 -81538.8382 598.3070 0.0000 0.0000 24415.4304 -37266.5235 310.2745 -61681.9539 -37076.4553 309.6566 -84.1850 -56.6322 349926.1216 17.8587 17.9181 LDB: ============= START OF LOAD BALANCING ============== 13462.5 LDB: ============== END OF LOAD BALANCING =============== 13462.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13462.5 LDB: ============= START OF LOAD BALANCING ============== 13462.9 LDB: Largest compute 2528 load 0.041591 is 12.5% of average load 0.331989 LDB: Average compute 0.012499 is 3.8% of average load 0.331989 LDB: TIME 13462.9 LOAD: AVG 0.331989 MAX 0.365727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13462.9 LOAD: AVG 0.331989 MAX 0.365727 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13462.9 LOAD: AVG 0.331989 MAX 0.351346 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13462.9 LDB: =============== DONE WITH MIGRATION ================ 13462.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40075000 407.952 289.996 -148.152 289.996 -60.7823 36.5381 -148.152 36.5381 58.5046 GPRESSURE: 40075000 419.704 302.422 -142.05 319.145 -60.4016 -23.967 -270.067 114.865 116.029 PRESSAVG: 40075000 58.9306 -24.8109 9.74396 -24.8109 -50.7091 -56.7759 9.74396 -56.7759 26.5895 GPRESSAVG: 40075000 57.0843 -25.3511 7.01755 -25.6506 -52.0337 -56.5449 8.54678 -57.3267 27.6081 TIMING: 40075000 CPU: 13465.1, 0.00973463/step Wall: 13465.1, 0.00973463/step, 26.8378 hours remaining, 3890.511719 MB of memory 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 1869.3286 10405.6610 6851.9799 87.4962 -81585.1101 688.7508 0.0000 0.0000 24391.3790 -37290.5146 309.9688 -61681.8936 -37106.9862 309.7059 135.2249 158.4436 350258.2320 11.6037 10.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40075000 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: 40075500 -169.99 49.5019 -248.052 49.5019 -143.717 330.833 -248.052 330.833 -647.64 GPRESSURE: 40075500 -170.046 110.335 -201.745 7.45322 -258.565 384.147 -98.1498 142.181 -440.004 PRESSAVG: 40075500 94.5322 3.15666 -4.63432 3.15666 -31.8399 1.10415 -4.63432 1.10415 21.1826 GPRESSAVG: 40075500 94.362 3.407 -4.86988 4.51202 -31.936 0.505546 -3.7835 2.32787 21.5187 TIMING: 40075500 CPU: 13470, 0.00970416/step Wall: 13470, 0.00970416/step, 26.7525 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40075500 1969.6929 10333.2964 6903.4563 90.8703 -81552.8737 611.4860 0.0000 0.0000 24145.3802 -37498.6917 306.8426 -61644.0719 -37328.2824 309.4592 -320.4494 -289.5384 350081.4854 27.9583 27.9816 PRESSURE: 40076000 374.756 48.1504 193.825 48.1504 -120.085 -51.5359 193.825 -51.5359 253.395 GPRESSURE: 40076000 458.272 25.0116 157.265 122.55 -81.7405 40.4193 151.412 -128.904 164.668 PRESSAVG: 40076000 64.8026 -31.7565 -42.7528 -31.7565 -33.7788 -60.2265 -42.7528 -60.2265 20.2449 GPRESSAVG: 40076000 66.8611 -30.6604 -42.1323 -29.792 -35.6772 -60.307 -43.5007 -59.0045 20.5361 TIMING: 40076000 CPU: 13474.8, 0.00968508/step Wall: 13474.8, 0.00968508/step, 26.6985 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40076000 1866.9185 10425.5455 6858.8896 101.3928 -81576.2678 664.2493 0.0000 0.0000 24377.0648 -37282.2072 309.7869 -61659.2720 -37107.6914 309.0790 169.3552 180.3996 350573.1269 17.0896 17.2400 LDB: ============= START OF LOAD BALANCING ============== 13478 LDB: ============== END OF LOAD BALANCING =============== 13478 LDB: =============== DONE WITH MIGRATION ================ 13478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13478.4 LDB: Largest compute 2465 load 0.043191 is 13.0% of average load 0.331542 LDB: Average compute 0.012476 is 3.8% of average load 0.331542 LDB: TIME 13478.4 LOAD: AVG 0.331542 MAX 0.354405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13478.4 LOAD: AVG 0.331542 MAX 0.354405 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13478.4 LOAD: AVG 0.331542 MAX 0.351058 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13478.4 LDB: =============== DONE WITH MIGRATION ================ 13478.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40076500 28.5504 403.911 -345.183 403.911 -562.334 -114.84 -345.183 -114.84 -537.058 GPRESSURE: 40076500 51.0404 315.251 -252.691 499.617 -538.827 22.4123 -271.649 -151.747 -550.307 PRESSAVG: 40076500 76.0842 6.44631 -5.133 6.44631 -76.0263 -13.481 -5.13301 -13.481 -5.63866 GPRESSAVG: 40076500 76.5934 3.03287 -5.45487 6.59064 -75.7191 -12.9969 -3.1354 -11.3594 -5.64309 TIMING: 40076500 CPU: 13479.7, 0.00976308/step Wall: 13479.7, 0.00976308/step, 26.9122 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40076500 1893.4519 10381.7632 6872.3397 77.6570 -81386.1531 415.0297 0.0000 0.0000 24324.5261 -37421.3857 309.1192 -61745.9117 -37246.5563 309.9528 -356.9471 -346.0311 349665.6820 -1.8602 -1.5896 PRESSURE: 40077000 -469.862 -30.5678 -56.6674 -30.5678 -442.7 255.626 -56.6674 255.626 113.364 GPRESSURE: 40077000 -588.885 -297.152 -79.2283 41.8809 -292.418 175.574 -382.268 90.3579 97.7102 PRESSAVG: 40077000 4.79462 -72.1315 16.964 -72.1315 -36.735 11.626 16.964 11.626 1.41964 GPRESSAVG: 40077000 3.9902 -68.5559 17.6939 -73.2443 -36.7696 9.2645 13.3189 11.766 1.22363 TIMING: 40077000 CPU: 13484.6, 0.00975906/step Wall: 13484.6, 0.00975906/step, 26.8998 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40077000 1933.2515 10362.4280 6892.5909 92.9199 -81344.7863 383.2344 0.0000 0.0000 24366.2764 -37314.0852 309.6498 -61680.3616 -37128.2441 309.5320 -266.3994 -261.1976 350597.4307 -10.1736 -10.5186 PRESSURE: 40077500 44.8143 91.7919 70.4643 91.7919 47.911 -467.064 70.4643 -467.064 416.129 GPRESSURE: 40077500 80.2133 -96.5832 72.9404 111.614 5.26597 -414.912 89.8422 -634.427 442.593 PRESSAVG: 40077500 -5.65691 -30.6758 -1.82647 -30.6758 -21.6573 28.2031 -1.82647 28.2031 8.97309 GPRESSAVG: 40077500 -5.7797 -30.933 -3.62841 -28.0895 -22.018 28.4392 0.21911 26.3565 8.18111 TIMING: 40077500 CPU: 13489.4, 0.00969647/step Wall: 13489.4, 0.00969647/step, 26.7259 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40077500 1845.9672 10443.2819 6862.3409 83.3729 -81362.6382 543.2904 0.0000 0.0000 24524.6586 -37059.7263 311.6626 -61584.3849 -36882.8499 310.0881 169.6182 176.0241 349341.1369 -6.1137 -6.5389 LDB: ============= START OF LOAD BALANCING ============== 13493.6 LDB: ============== END OF LOAD BALANCING =============== 13493.6 LDB: =============== DONE WITH MIGRATION ================ 13493.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13494 LDB: Largest compute 2673 load 0.043227 is 13.1% of average load 0.330059 LDB: Average compute 0.012457 is 3.8% of average load 0.330059 LDB: TIME 13494 LOAD: AVG 0.330059 MAX 0.355175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13494 LOAD: AVG 0.330059 MAX 0.355175 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13494 LOAD: AVG 0.330059 MAX 0.349685 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13494 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13494 PRESSURE: 40078000 -278.102 271.002 321.59 271.002 -250.359 217.922 321.59 217.922 -36.3282 GPRESSURE: 40078000 -246.859 255.923 328.607 362.299 -209.143 135.278 400.394 270.148 13.3267 PRESSAVG: 40078000 -8.50314 11.1427 -21.0001 11.1427 8.33801 29.5208 -21.0001 29.5208 15.4302 GPRESSAVG: 40078000 -7.35519 10.9771 -21.8072 11.4569 7.43133 29.2346 -21.7864 32.3947 14.666 TIMING: 40078000 CPU: 13494.3, 0.00973206/step Wall: 13494.3, 0.00973206/step, 26.8226 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40078000 1866.6444 10472.9172 6862.9198 93.4882 -81009.5944 350.0413 0.0000 0.0000 24303.4963 -37060.0872 308.8520 -61363.5835 -36892.1735 310.0888 -188.2632 -147.5584 351173.9557 5.0884 4.9140 PRESSURE: 40078500 -556.65 -215.857 -345.577 -215.857 -291.176 -218.964 -345.577 -218.964 -454.629 GPRESSURE: 40078500 -403.894 -265.327 -276.249 -267.101 -283.283 -132.741 -351.121 -114.393 -576.207 PRESSAVG: 40078500 -10.3891 -34.4548 -1.56619 -34.4548 6.56478 5.86627 -1.56619 5.86627 27.581 GPRESSAVG: 40078500 -9.19238 -34.1797 -1.24269 -34.8938 4.99527 7.66156 -0.60157 5.01224 28.4382 TIMING: 40078500 CPU: 13499.2, 0.00968412/step Wall: 13499.2, 0.00968412/step, 26.6892 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40078500 1913.9766 10556.7565 6832.5931 81.6431 -81568.5982 667.4937 0.0000 0.0000 24385.5821 -37130.5531 309.8952 -61516.1352 -36954.4836 310.7578 -434.1519 -421.1282 350143.4623 7.9189 8.0804 PRESSURE: 40079000 -471.781 -159.397 37.2908 -159.397 -275.109 102.771 37.2908 102.771 127.064 GPRESSURE: 40079000 -312.984 -189.314 -40.0168 -144.508 -348.586 162.759 163.2 154.376 81.3038 PRESSAVG: 40079000 0.943643 -50.936 -6.0333 -50.936 3.48454 -18.3793 -6.0333 -18.3793 -4.05443 GPRESSAVG: 40079000 1.60453 -49.6722 -4.57775 -51.1397 4.44535 -16.5257 -6.71252 -18.8051 -4.49229 TIMING: 40079000 CPU: 13504, 0.00965026/step Wall: 13504, 0.00965026/step, 26.5945 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40079000 1936.0893 10498.0031 6872.4074 100.2702 -81376.3687 552.3851 0.0000 0.0000 24491.2147 -36925.9989 311.2375 -61417.2136 -36748.8877 310.9189 -206.6085 -193.4219 351298.8811 0.1246 0.5192 LDB: ============= START OF LOAD BALANCING ============== 13509.1 LDB: ============== END OF LOAD BALANCING =============== 13509.1 LDB: =============== DONE WITH MIGRATION ================ 13509.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13509.4 LDB: Largest compute 2694 load 0.041082 is 12.5% of average load 0.329567 LDB: Average compute 0.012455 is 3.8% of average load 0.329567 LDB: TIME 13509.4 LOAD: AVG 0.329567 MAX 0.358519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13509.4 LOAD: AVG 0.329567 MAX 0.358519 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13509.4 LOAD: AVG 0.329567 MAX 0.348836 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13509.5 LDB: =============== DONE WITH MIGRATION ================ 13509.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40079500 -230.085 43.5345 -389.429 43.5345 -244.222 58.4011 -389.429 58.4011 -241.467 GPRESSURE: 40079500 -146.673 57.8225 -519.129 80.3431 -289.002 234.568 -474.911 1.76087 -217.528 PRESSAVG: 40079500 -28.8418 64.0587 -22.9934 64.0587 -26.6194 27.3291 -22.9934 27.3291 -3.83175 GPRESSAVG: 40079500 -30.3551 63.9797 -24.5009 63.4085 -27.1297 29.6186 -21.2487 29.5004 -3.88318 TIMING: 40079500 CPU: 13508.8, 0.00964433/step Wall: 13508.8, 0.00964433/step, 26.5768 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40079500 1898.5318 10475.6881 6894.7134 94.4251 -81412.5581 542.8185 0.0000 0.0000 24440.5483 -37065.8329 310.5937 -61506.3812 -36893.5344 311.1884 -238.5914 -217.7345 350882.4979 -19.7643 -20.4560 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 -742.451 -72.9891 106.469 -72.9891 -90.3943 -220.177 106.469 -220.177 -574.705 GPRESSURE: 40080000 -658.399 -9.90432 134.792 -167.056 -90.5523 -186.342 -124.393 -412.185 -606.259 PRESSAVG: 40080000 14.9139 21.5673 -45.9236 21.5673 -19.5563 49.4717 -45.9236 49.4717 25.1518 GPRESSAVG: 40080000 14.1164 21.6512 -45.6504 20.4882 -20.2676 51.3783 -46.2744 46.3078 24.8694 TIMING: 40080000 CPU: 13513.6, 0.00965051/step Wall: 13513.6, 0.00965051/step, 26.5925 hours remaining, 3890.511719 MB of memory 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 1908.7172 10390.5618 6835.5401 92.5495 -81528.6099 636.9235 0.0000 0.0000 24446.9459 -37217.3719 310.6750 -61664.3178 -37041.2351 311.1444 -469.1834 -451.7369 350545.7760 6.8365 6.2394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40080000 PRESSURE: 40080500 123.492 -74.6586 -177.53 -74.6586 -349.241 77.4396 -177.53 77.4396 87.4563 GPRESSURE: 40080500 182.157 -177.833 -242.051 70.0983 -328.692 160.795 83.3435 332.262 53.9905 PRESSAVG: 40080500 -14.2438 41.439 -51.933 41.439 -35.3852 -11.0908 -51.933 -11.0908 -2.26809 GPRESSAVG: 40080500 -13.4059 39.1346 -51.2841 42.6165 -36.3335 -13.2117 -51.2891 -10.8158 -1.31873 TIMING: 40080500 CPU: 13518.5, 0.00967144/step Wall: 13518.5, 0.00967143/step, 26.6488 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40080500 1896.2909 10448.2576 6886.9985 84.6776 -81690.6537 593.2282 0.0000 0.0000 24414.2030 -37366.9979 310.2589 -61781.2009 -37190.2970 309.6505 -46.0976 -30.8479 349216.4001 -17.2990 -17.0194 LDB: ============= START OF LOAD BALANCING ============== 13524.5 LDB: ============== END OF LOAD BALANCING =============== 13524.5 LDB: =============== DONE WITH MIGRATION ================ 13524.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13524.9 LDB: Largest compute 2528 load 0.043394 is 13.1% of average load 0.331568 LDB: Average compute 0.012462 is 3.8% of average load 0.331568 LDB: TIME 13524.9 LOAD: AVG 0.331568 MAX 0.354979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13524.9 LOAD: AVG 0.331568 MAX 0.354979 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13524.9 LOAD: AVG 0.331568 MAX 0.351257 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13524.9 LDB: =============== DONE WITH MIGRATION ================ 13524.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40081000 -483.653 270.35 -116.664 270.35 120.824 -6.45208 -116.664 -6.45208 -252.124 GPRESSURE: 40081000 -322.219 140.81 -124.662 190.362 85.9999 65.7081 -2.83136 13.8699 -313.63 PRESSAVG: 40081000 10.2575 -12.282 -29.5993 -12.282 -14.9836 27.3025 -29.5993 27.3025 24.5053 GPRESSAVG: 40081000 10.8842 -11.1416 -28.8566 -11.5167 -14.257 31.0433 -29.943 26.3818 24.4921 TIMING: 40081000 CPU: 13523.3, 0.00971538/step Wall: 13523.3, 0.00971538/step, 26.7686 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40081000 1862.3251 10406.1294 6834.1843 92.1684 -81519.6188 598.9088 0.0000 0.0000 24377.2468 -37348.6560 309.7892 -61725.9028 -37176.9036 309.5951 -204.9843 -183.2829 351637.2026 6.5930 7.0398 PRESSURE: 40081500 -5.41504 -25.6554 -93.4973 -25.6554 -396.428 115.962 -93.4973 115.962 127.251 GPRESSURE: 40081500 -51.1009 151.192 -19.0094 -76.0858 -267.14 83.3397 -236.187 236.551 129.049 PRESSAVG: 40081500 2.55978 10.2614 -32.9189 10.2614 -23.4773 50.3249 -32.9189 50.3249 1.58638 GPRESSAVG: 40081500 1.88485 9.47729 -31.1038 8.19513 -22.2566 50.6629 -32.7552 51.2675 1.27897 TIMING: 40081500 CPU: 13528.1, 0.00956623/step Wall: 13528.1, 0.00956623/step, 26.3563 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40081500 1879.1008 10395.1004 6873.5122 80.0587 -81343.1735 652.1970 0.0000 0.0000 24279.4989 -37183.7055 308.5470 -61463.2044 -37016.1403 309.5716 -91.5306 -63.0640 351213.6215 -6.4437 -6.3642 PRESSURE: 40082000 104.211 -412.797 81.5189 -412.797 1125.49 474.014 81.5189 474.014 -465.618 GPRESSURE: 40082000 212.708 -448.947 44.3835 -435.554 1052.6 484.553 -61.5328 365.093 -455.109 PRESSAVG: 40082000 19.9982 17.6531 -30.7591 17.6531 -16.2509 35.4845 -30.7591 35.4845 5.6637 GPRESSAVG: 40082000 18.2533 16.8435 -29.5751 18.552 -17.1044 34.3775 -31.2834 36.0674 5.0506 TIMING: 40082000 CPU: 13532.9, 0.00960409/step Wall: 13532.9, 0.00960409/step, 26.4593 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40082000 1912.2974 10367.4555 6886.5302 86.3109 -81559.5475 715.1746 0.0000 0.0000 24346.3676 -37245.4114 309.3968 -61591.7789 -37062.6948 309.3452 254.6937 270.0666 350993.4946 3.1370 2.0665 PRESSURE: 40082500 199.168 -103.145 -53.0956 -103.145 270.009 -363.159 -53.0956 -363.159 16.8915 GPRESSURE: 40082500 182.993 165.245 7.14484 -95.8654 339.656 -390.771 108.808 -343.14 16.1325 PRESSAVG: 40082500 -3.4046 -4.65918 -55.9061 -4.65918 -35.7318 -24.1703 -55.9061 -24.1703 -0.367199 GPRESSAVG: 40082500 -3.85085 -3.62608 -55.2612 -4.70594 -35.4552 -22.8136 -55.637 -25.4518 -0.760068 TIMING: 40082500 CPU: 13537.7, 0.00965967/step Wall: 13537.7, 0.00965967/step, 26.6111 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40082500 1901.0228 10411.8104 6878.0322 90.0031 -81461.0443 628.0511 0.0000 0.0000 24351.8329 -37200.2919 309.4663 -61552.1248 -37022.9701 309.7852 162.0226 179.5938 350538.4972 -13.1679 -13.3554 LDB: ============= START OF LOAD BALANCING ============== 13539.9 LDB: ============== END OF LOAD BALANCING =============== 13539.9 LDB: =============== DONE WITH MIGRATION ================ 13539.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13540.3 LDB: Largest compute 2528 load 0.043188 is 13.0% of average load 0.331401 LDB: Average compute 0.012485 is 3.8% of average load 0.331401 LDB: TIME 13540.3 LOAD: AVG 0.331401 MAX 0.359302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13540.3 LOAD: AVG 0.331401 MAX 0.359302 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13540.3 LOAD: AVG 0.331401 MAX 0.350402 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13540.3 LDB: =============== DONE WITH MIGRATION ================ 13540.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40083000 338.434 157.055 61.4221 157.055 320.566 -2.68156 61.4221 -2.68156 508.273 GPRESSURE: 40083000 312.975 131.378 269.438 49.3683 296.593 -142.577 0.681471 -27.3177 636.891 PRESSAVG: 40083000 -73.4548 14.8735 -49.3407 14.8735 16.1196 -59.2135 -49.3407 -59.2135 12.5586 GPRESSAVG: 40083000 -73.0914 14.8284 -48.3733 12.6978 17.3624 -59.0634 -49.5613 -58.0416 11.2156 TIMING: 40083000 CPU: 13542.6, 0.009701/step Wall: 13542.6, 0.009701/step, 26.7236 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40083000 1871.9900 10462.0857 6826.4250 77.5392 -81444.9744 817.9217 0.0000 0.0000 24356.5536 -37032.4591 309.5263 -61389.0127 -36860.9627 310.1391 389.0912 415.4861 351006.9447 -14.9255 -14.8378 PRESSURE: 40083500 -422.701 202.634 6.49408 202.634 85.1548 35.2271 6.49408 35.2271 -303.783 GPRESSURE: 40083500 -357.222 106.834 27.6187 297.378 42.1894 66.7652 -59.4314 97.5876 -245.548 PRESSAVG: 40083500 -3.00961 69.6165 6.64668 69.6165 15.8818 -6.70372 6.64668 -6.70372 15.5066 GPRESSAVG: 40083500 -2.8975 69.09 7.09743 70.0459 16.0782 -8.08982 6.42891 -5.33426 18.7188 TIMING: 40083500 CPU: 13547.4, 0.00962419/step Wall: 13547.4, 0.00962419/step, 26.5106 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40083500 1914.4052 10554.4337 6873.3837 93.7948 -81331.4388 526.3813 0.0000 0.0000 24495.7125 -36873.3275 311.2947 -61369.0400 -36688.4256 311.4882 -213.7766 -186.8603 350516.9542 9.4596 10.6332 PRESSURE: 40084000 -296.169 114.375 -74.8516 114.375 -267.341 -8.77333 -74.8516 -8.77333 292.394 GPRESSURE: 40084000 -176.881 230.16 18.7975 20.8381 -217.729 53.8076 3.05 135.206 183.355 PRESSAVG: 40084000 -72.2692 43.6946 8.06437 43.6946 38.1434 7.93797 8.06437 7.93797 5.90216 GPRESSAVG: 40084000 -71.094 43.0871 7.71679 42.8649 39.4381 10.015 7.61085 6.50578 5.54719 TIMING: 40084000 CPU: 13552.2, 0.00967305/step Wall: 13552.2, 0.00967306/step, 26.6439 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40084000 1888.7309 10442.9085 6852.3900 87.5393 -81337.2409 437.4197 0.0000 0.0000 24194.1805 -37434.0720 307.4628 -61628.2524 -37267.0591 309.7690 -90.3720 -70.4182 351096.3038 -9.4079 -8.7029 LDB: ============= START OF LOAD BALANCING ============== 13555.4 LDB: ============== END OF LOAD BALANCING =============== 13555.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13555.4 LDB: ============= START OF LOAD BALANCING ============== 13555.8 LDB: Largest compute 2465 load 0.042957 is 13.0% of average load 0.331662 LDB: Average compute 0.012526 is 3.8% of average load 0.331662 LDB: TIME 13555.8 LOAD: AVG 0.331662 MAX 0.364179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13555.8 LOAD: AVG 0.331662 MAX 0.364179 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13555.8 LOAD: AVG 0.331662 MAX 0.351135 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13555.8 LDB: =============== DONE WITH MIGRATION ================ 13555.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40084500 291.993 -76.6496 -141.828 -76.6496 48.4139 -144.657 -141.828 -144.657 -650.595 GPRESSURE: 40084500 271.302 -210.792 -71.1286 -129.043 75.6213 -198.256 -188.057 48.9849 -659.31 PRESSAVG: 40084500 4.36855 39.4438 20.8624 39.4438 27.6449 25.5901 20.8624 25.5901 13.7109 GPRESSAVG: 40084500 5.08573 38.9362 20.9255 38.0766 28.2751 25.4555 19.0115 27.5789 13.734 TIMING: 40084500 CPU: 13557.1, 0.00971877/step Wall: 13557.1, 0.00971877/step, 26.7685 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40084500 1919.3710 10502.3086 6856.5923 90.1283 -81620.2203 719.5204 0.0000 0.0000 24225.3957 -37306.9041 307.8595 -61532.2997 -37127.5792 308.5901 -103.3962 -104.1291 349980.7344 15.2415 15.6983 WRITING COORDINATES TO DCD FILE AT STEP 40085000 WRITING COORDINATES TO RESTART FILE AT STEP 40085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40085000 -228.456 -34.7571 537.874 -34.7571 -428.377 13.6711 537.874 13.6711 -351.369 GPRESSURE: 40085000 -196.757 26.433 442.694 -195.118 -504.504 36.6669 537.749 29.5571 -291.789 PRESSAVG: 40085000 -73.6243 45.4113 -89.5422 45.4113 77.7297 45.8341 -89.5422 45.8341 15.1249 GPRESSAVG: 40085000 -73.4702 45.7263 -90.1097 44.7999 77.9855 44.6817 -87.8868 46.5017 16.4144 TIMING: 40085000 CPU: 13561.9, 0.00970126/step Wall: 13561.9, 0.00970126/step, 26.7189 hours remaining, 3890.511719 MB of memory 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 1873.7550 10533.5378 6863.8552 88.6481 -81344.1001 439.5490 0.0000 0.0000 24216.4931 -37328.2618 307.7463 -61544.7549 -37150.2385 308.8742 -336.0670 -331.0166 349209.8084 6.4101 6.9765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40085000 WRITING VELOCITIES TO RESTART FILE AT STEP 40085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40085500 -269.627 395.035 -91.5383 395.035 -318.298 308.145 -91.5383 308.145 -372.937 GPRESSURE: 40085500 -59.989 210.536 -41.1543 549.247 -474.486 319.279 0.280625 242.052 -347.066 PRESSAVG: 40085500 45.8522 76.6822 -38.5198 76.6822 -31.9028 39.8115 -38.5198 39.8115 -39.7982 GPRESSAVG: 40085500 46.3823 76.0524 -38.4855 77.2276 -31.3816 40.0088 -37.9022 39.941 -39.8441 TIMING: 40085500 CPU: 13566.8, 0.0096586/step Wall: 13566.8, 0.0096586/step, 26.6 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40085500 1927.6331 10437.2214 6871.2484 88.2592 -81815.1059 716.0082 0.0000 0.0000 24542.9619 -37231.7737 311.8952 -61774.7356 -37054.7875 310.1292 -320.2871 -293.8470 349211.8074 -8.6163 -8.2811 LDB: ============= START OF LOAD BALANCING ============== 13570.9 LDB: ============== END OF LOAD BALANCING =============== 13570.9 LDB: =============== DONE WITH MIGRATION ================ 13570.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13571.3 LDB: Largest compute 2463 load 0.043305 is 13.1% of average load 0.331070 LDB: Average compute 0.012511 is 3.8% of average load 0.331070 LDB: TIME 13571.3 LOAD: AVG 0.33107 MAX 0.35893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13571.3 LOAD: AVG 0.33107 MAX 0.35893 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13571.3 LOAD: AVG 0.33107 MAX 0.350747 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13571.3 LDB: =============== DONE WITH MIGRATION ================ 13571.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40086000 -17.6056 104.424 138.51 104.424 -613.768 -171.199 138.51 -171.199 175.435 GPRESSURE: 40086000 -45.8773 -101.894 82.4004 113.997 -338.045 -114.118 -55.7944 -49.2772 6.59616 PRESSAVG: 40086000 42.7871 10.709 2.88342 10.709 -32.5113 32.2809 2.88342 32.2809 -1.29947 GPRESSAVG: 40086000 42.7373 11.1897 3.26764 10.4265 -32.1461 31.7497 2.61352 32.1357 -2.80814 TIMING: 40086000 CPU: 13571.6, 0.00970239/step Wall: 13571.6, 0.00970239/step, 26.7193 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40086000 1928.7898 10453.6894 6867.7249 92.7485 -81291.8768 442.0619 0.0000 0.0000 24212.3921 -37294.4701 307.6942 -61506.8622 -37118.9750 310.3430 -151.9794 -125.7755 349685.1117 2.9921 2.5943 PRESSURE: 40086500 -201.151 166.026 -64.2776 166.026 -340.084 -369.318 -64.2776 -369.318 -403.162 GPRESSURE: 40086500 -127.709 50.4364 -255.469 216.036 -358.424 -226.128 -13.13 -376.807 -381.902 PRESSAVG: 40086500 33.9317 -8.32116 -11.8158 -8.32116 -47.2012 -47.7216 -11.8158 -47.7216 -7.39317 GPRESSAVG: 40086500 34.1142 -7.89818 -11.1816 -8.71667 -47.468 -46.663 -10.5545 -49.1736 -7.49074 TIMING: 40086500 CPU: 13576.5, 0.00968096/step Wall: 13576.5, 0.00968096/step, 26.6589 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40086500 1943.2796 10380.5228 6880.0024 87.4276 -81134.0556 348.3932 0.0000 0.0000 24365.9904 -37128.4396 309.6462 -61494.4301 -36949.9709 310.7419 -314.7990 -289.3450 350298.7878 -6.8876 -6.9482 PRESSURE: 40087000 -247.58 245.499 194.913 245.499 43.9892 134.185 194.913 134.185 -34.2747 GPRESSURE: 40087000 -158.384 355.344 247.16 16.0947 79.2837 97.2946 252.101 127.325 -36.6799 PRESSAVG: 40087000 53.8044 -12.8991 26.6921 -12.8991 -67.0534 -65.6142 26.6921 -65.6142 -11.0222 GPRESSAVG: 40087000 52.7825 -10.4972 26.6555 -11.969 -68.2597 -66.4801 26.7509 -64.021 -11.9959 TIMING: 40087000 CPU: 13581.4, 0.00980814/step Wall: 13581.4, 0.00980814/step, 27.0078 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40087000 1898.1671 10621.3269 6905.8432 87.0477 -81520.8196 562.2150 0.0000 0.0000 24410.8637 -37035.3560 310.2164 -61446.2197 -36876.2726 309.4088 -79.2885 -38.5935 350256.5969 -8.0904 -9.1577 LDB: ============= START OF LOAD BALANCING ============== 13586.5 LDB: ============== END OF LOAD BALANCING =============== 13586.5 LDB: =============== DONE WITH MIGRATION ================ 13586.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13586.9 LDB: Largest compute 2528 load 0.044509 is 13.5% of average load 0.329415 LDB: Average compute 0.012444 is 3.8% of average load 0.329415 LDB: TIME 13586.9 LOAD: AVG 0.329415 MAX 0.366124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13586.9 LOAD: AVG 0.329415 MAX 0.366124 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13586.9 LOAD: AVG 0.329415 MAX 0.348682 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13586.9 LDB: =============== DONE WITH MIGRATION ================ 13586.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40087500 318.395 59.5883 344.124 59.5883 -164.506 248.826 344.124 248.826 -10.3922 GPRESSURE: 40087500 220.357 165.939 268.556 26.9847 21.1833 124.23 316.959 385.347 26.29 PRESSAVG: 40087500 78.8087 -4.92624 29.1169 -4.92624 -81.5255 -62.7373 29.1169 -62.7373 -1.21236 GPRESSAVG: 40087500 78.0966 -4.6801 28.2571 -6.05144 -79.6281 -60.9736 28.1841 -62.2111 -1.72501 TIMING: 40087500 CPU: 13586.3, 0.00976475/step Wall: 13586.3, 0.00976475/step, 26.887 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40087500 1925.3783 10321.4981 6871.7927 86.7923 -81495.4542 556.6248 0.0000 0.0000 24629.4889 -37103.8791 312.9948 -61733.3680 -36915.8104 310.3152 47.8325 89.2769 349838.3706 -1.3097 -1.0855 PRESSURE: 40088000 -456.29 141.778 188.605 141.778 -111.895 30.53 188.605 30.53 -116.639 GPRESSURE: 40088000 -451.826 188.561 96.1336 73.8462 -110.89 139.684 85.7893 -18.8924 -7.60703 PRESSAVG: 40088000 60.6432 7.66657 4.60741 7.66657 -1.5629 -49.9336 4.60741 -49.9336 -22.937 GPRESSAVG: 40088000 61.623 7.47608 6.41804 8.91712 -1.0402 -50.5176 4.92034 -50.4985 -23.3007 TIMING: 40088000 CPU: 13591.1, 0.00965594/step Wall: 13591.1, 0.00965594/step, 26.586 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40088000 1909.6009 10492.7598 6886.1399 91.3629 -81354.0267 650.7372 0.0000 0.0000 24195.1890 -37128.2370 307.4756 -61323.4260 -36957.5555 309.6792 -228.2747 -190.1079 351147.4837 12.0478 12.4274 PRESSURE: 40088500 303.71 124.724 161.554 124.724 -454.119 214.606 161.554 214.606 450.031 GPRESSURE: 40088500 365.643 48.6471 126.086 110.909 -406.252 135.336 269.936 334.484 361.145 PRESSAVG: 40088500 69.3731 -1.85842 -30.2559 -1.85842 -46.9245 33.8106 -30.2559 33.8106 19.5126 GPRESSAVG: 40088500 67.8992 -0.33168 -32.814 0.907907 -47.4232 33.0995 -29.7077 34.0159 20.7227 TIMING: 40088500 CPU: 13595.9, 0.00959238/step Wall: 13595.9, 0.00959238/step, 26.4097 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40088500 1867.3974 10382.5166 6899.4394 98.0378 -81306.6812 511.4195 0.0000 0.0000 24348.3473 -37199.5231 309.4220 -61547.8705 -37020.2219 309.5593 99.8743 106.8452 349974.8866 13.9870 13.7329 LDB: ============= START OF LOAD BALANCING ============== 13601.9 LDB: ============== END OF LOAD BALANCING =============== 13601.9 LDB: =============== DONE WITH MIGRATION ================ 13601.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13602.3 LDB: Largest compute 2528 load 0.045156 is 13.6% of average load 0.332511 LDB: Average compute 0.012483 is 3.8% of average load 0.332511 LDB: TIME 13602.3 LOAD: AVG 0.332511 MAX 0.352473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13602.3 LOAD: AVG 0.332511 MAX 0.352473 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13602.3 LOAD: AVG 0.332511 MAX 0.351821 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13602.3 LDB: =============== DONE WITH MIGRATION ================ 13602.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40089000 -55.3198 0.284017 305.289 0.284017 260.123 141.795 305.289 141.795 224.407 GPRESSURE: 40089000 17.7663 20.0916 91.453 -21.0299 185.905 223.647 173.034 1.33336 376.827 PRESSAVG: 40089000 66.0085 -54.6647 27.6251 -54.6647 -25.8088 30.7745 27.6251 30.7745 -17.1307 GPRESSAVG: 40089000 66.635 -53.0624 29.8399 -56.0774 -26.9446 30.8646 25.5295 32.1499 -17.0517 TIMING: 40089000 CPU: 13600.7, 0.00968365/step Wall: 13600.7, 0.00968365/step, 26.6596 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40089000 1902.4147 10409.4244 6923.2122 80.8817 -81460.8867 683.8297 0.0000 0.0000 24300.5567 -37160.5672 308.8146 -61461.1240 -36997.1740 309.1503 143.0702 193.4995 349784.9671 7.6897 7.5462 PRESSURE: 40089500 245.838 179.621 369.286 179.621 23.7712 -509.749 369.286 -509.749 -178.413 GPRESSURE: 40089500 254.327 51.83 399.068 321.924 0.703972 -272.115 288.994 -380.553 -128.398 PRESSAVG: 40089500 51.2199 -20.1538 -10.4536 -20.1538 -50.7372 -29.3166 -10.4536 -29.3166 30.9916 GPRESSAVG: 40089500 50.5738 -20.5118 -9.49086 -22.8964 -50.9446 -28.9401 -8.28991 -28.6852 29.4684 TIMING: 40089500 CPU: 13605.6, 0.00973937/step Wall: 13605.6, 0.00973937/step, 26.8117 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40089500 1884.9219 10545.0183 6916.8021 82.9681 -81627.2442 799.5892 0.0000 0.0000 24505.6660 -36892.2785 311.4212 -61397.9446 -36706.5202 309.9073 30.3988 42.2109 350136.0176 10.4914 9.6992 WRITING COORDINATES TO DCD FILE AT STEP 40090000 WRITING COORDINATES TO RESTART FILE AT STEP 40090000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40090000 -147.558 61.7124 2.56365 61.7124 146.241 -57.8291 2.56365 -57.8291 -288.656 GPRESSURE: 40090000 -105.961 124.073 -24.0719 109.017 72.0452 55.0086 263.036 -31.697 -205.976 PRESSAVG: 40090000 -26.0566 24.8148 5.57356 24.8148 34.5269 4.16186 5.57356 4.16186 46.2209 GPRESSAVG: 40090000 -26.6022 24.3176 4.39438 25.3911 34.5505 4.3713 7.47301 2.25002 46.5594 TIMING: 40090000 CPU: 13610.4, 0.0096755/step Wall: 13610.4, 0.0096755/step, 26.6345 hours remaining, 3890.511719 MB of memory 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 1909.9411 10462.8134 6932.3223 86.0494 -81043.9209 180.3205 0.0000 0.0000 24364.9227 -37107.5514 309.6326 -61472.4742 -36929.3653 311.0542 -96.6577 -79.9639 349936.6257 18.2304 18.1692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40090000 WRITING VELOCITIES TO RESTART FILE AT STEP 40090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40090500 147.551 -212.915 452.414 -212.915 426.202 160.638 452.414 160.638 -414.337 GPRESSURE: 40090500 193.92 -233.157 426.167 -132.895 265.779 219.118 495.634 72.5155 -210.391 PRESSAVG: 40090500 4.62155 -18.1917 50.559 -18.1917 -47.6902 25.3214 50.559 25.3214 -24.8316 GPRESSAVG: 40090500 2.71322 -16.159 49.6581 -18.8869 -46.7624 26.2981 49.2986 24.6359 -24.4136 TIMING: 40090500 CPU: 13615.3, 0.00969571/step Wall: 13615.3, 0.00969571/step, 26.6888 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40090500 1914.1056 10420.5341 6865.2571 91.0761 -81134.9224 506.0912 0.0000 0.0000 24351.7413 -36986.1172 309.4651 -61337.8585 -36804.1713 310.5753 53.1385 83.1026 350439.3777 -22.6334 -22.8209 LDB: ============= START OF LOAD BALANCING ============== 13617.5 LDB: ============== END OF LOAD BALANCING =============== 13617.5 LDB: =============== DONE WITH MIGRATION ================ 13617.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13617.8 LDB: Largest compute 2528 load 0.041162 is 12.4% of average load 0.330714 LDB: Average compute 0.012532 is 3.8% of average load 0.330714 LDB: TIME 13617.9 LOAD: AVG 0.330714 MAX 0.359367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13617.9 LOAD: AVG 0.330714 MAX 0.359367 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13617.9 LOAD: AVG 0.330714 MAX 0.350034 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13617.9 LDB: =============== DONE WITH MIGRATION ================ 13617.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40091000 -54.8285 75.0858 104.968 75.0858 131.801 145.88 104.968 145.88 11.6588 GPRESSURE: 40091000 215.407 66.8951 158.826 55.8212 -2.67137 119.431 107.817 195.187 -55.778 PRESSAVG: 40091000 48.6153 -1.84588 13.9258 -1.84588 -39.1969 4.55034 13.9258 4.55034 18.8313 GPRESSAVG: 40091000 48.1869 -0.825378 11.9776 -2.05711 -36.3576 3.77575 13.8376 4.00372 19.7753 TIMING: 40091000 CPU: 13620.1, 0.00973844/step Wall: 13620.1, 0.00973845/step, 26.8051 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40091000 1889.8023 10341.5807 6880.3536 92.2735 -81542.1635 662.5060 0.0000 0.0000 24513.7036 -37161.9439 311.5233 -61675.6475 -36971.1465 310.3097 29.5437 52.3191 350291.2375 9.4166 10.5349 PRESSURE: 40091500 -21.7669 -91.8673 93.2168 -91.8673 207.398 20.823 93.2168 20.823 -304.406 GPRESSURE: 40091500 -120.881 -39.239 39.7081 7.66018 243.065 -74.6979 193.949 -78.2025 -128.424 PRESSAVG: 40091500 64.3239 69.1288 12.0765 69.1288 -77.7214 43.4722 12.0765 43.4722 8.83628 GPRESSAVG: 40091500 62.4364 70.2911 13.405 67.5599 -77.0589 41.9368 11.0777 44.7276 8.56412 TIMING: 40091500 CPU: 13625, 0.00973282/step Wall: 13625, 0.00973282/step, 26.7882 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40091500 1915.1789 10305.9625 6865.7247 94.1082 -81447.3001 604.4010 0.0000 0.0000 24391.6553 -37270.2693 309.9723 -61661.9246 -37090.1940 308.8341 -39.5915 -2.0803 349581.3095 -1.5204 -2.0195 PRESSURE: 40092000 -471.346 -39.125 514.036 -39.125 264.662 -161.942 514.036 -161.942 33.6847 GPRESSURE: 40092000 -183.774 6.92664 342.091 -5.19802 98.1298 -199.821 320.157 -269.498 15.5343 PRESSAVG: 40092000 91.0504 44.9198 -16.4803 44.9198 -65.7449 18.5666 -16.4803 18.5666 -19.7625 GPRESSAVG: 40092000 92.8631 44.5959 -16.733 44.1571 -66.9878 18.0212 -15.8838 17.1134 -20.8886 TIMING: 40092000 CPU: 13629.9, 0.00971085/step Wall: 13629.9, 0.00971085/step, 26.7264 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40092000 1933.9636 10415.8112 6915.7179 93.5006 -81513.6758 613.5222 0.0000 0.0000 24418.2032 -37122.9571 310.3097 -61541.1603 -36946.5527 310.2004 -57.6666 -23.3698 350379.1059 1.8477 1.6622 LDB: ============= START OF LOAD BALANCING ============== 13633 LDB: ============== END OF LOAD BALANCING =============== 13633 LDB: =============== DONE WITH MIGRATION ================ 13633 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13633.4 LDB: Largest compute 77 load 0.043262 is 13.0% of average load 0.331668 LDB: Average compute 0.012476 is 3.8% of average load 0.331668 LDB: TIME 13633.4 LOAD: AVG 0.331668 MAX 0.35648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13633.4 LOAD: AVG 0.331668 MAX 0.35648 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13633.4 LOAD: AVG 0.331668 MAX 0.350571 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13633.4 LDB: =============== DONE WITH MIGRATION ================ 13633.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40092500 -112.733 -210.591 177.68 -210.591 35.1605 -40.1026 177.68 -40.1026 -30.3145 GPRESSURE: 40092500 82.5055 -200.587 163.009 -183.347 -14.8713 -19.1717 -68.8188 136.537 -158.99 PRESSAVG: 40092500 -3.57661 51.0607 -42.3237 51.0607 33.9503 -16.3104 -42.3237 -16.3104 -4.36295 GPRESSAVG: 40092500 -1.60392 50.3035 -42.9051 53.7027 33.9155 -15.3529 -40.1516 -12.9087 -3.63086 TIMING: 40092500 CPU: 13634.7, 0.00969626/step Wall: 13634.7, 0.00969626/step, 26.6849 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40092500 1902.7149 10276.4519 6869.5205 70.1102 -81448.9743 609.4424 0.0000 0.0000 24399.3361 -37321.3984 310.0699 -61720.7345 -37147.8536 309.2297 -35.9623 -30.4519 350102.6659 8.6702 9.5602 PRESSURE: 40093000 -132.665 107.408 -236.071 107.408 -127.478 -37.0594 -236.071 -37.0594 455.636 GPRESSURE: 40093000 48.9198 134.338 -128.527 133.288 -50.0548 -7.68376 -228.207 -1.07756 335.341 PRESSAVG: 40093000 32.6811 -12.8699 -29.017 -12.8699 -71.135 -84.3741 -29.017 -84.3741 -8.99358 GPRESSAVG: 40093000 33.4348 -12.6892 -28.5172 -10.7675 -72.2263 -83.1408 -30.9714 -86.4006 -11.3763 TIMING: 40093000 CPU: 13639.6, 0.0097136/step Wall: 13639.6, 0.0097136/step, 26.7313 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40093000 1924.3280 10431.7171 6858.4862 87.3036 -81566.2146 749.7727 0.0000 0.0000 24411.3930 -37103.2141 310.2232 -61514.6071 -36926.6032 308.8641 65.1641 111.4020 350683.1100 -15.8158 -16.7226 PRESSURE: 40093500 493.937 -149.18 71.2773 -149.18 -294.719 100.133 71.2773 100.133 406.674 GPRESSURE: 40093500 430.309 132.274 188.545 -135.563 -162.879 130.05 -1.60183 47.6341 413.469 PRESSAVG: 40093500 39.0147 28.9715 24.113 28.9715 -37.1528 -26.9834 24.113 -26.9834 24.764 GPRESSAVG: 40093500 37.943 29.6713 22.3071 30.1302 -35.2213 -28.8417 24.2485 -25.8218 25.1035 TIMING: 40093500 CPU: 13644.4, 0.00969613/step Wall: 13644.4, 0.00969613/step, 26.6819 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40093500 1897.7534 10476.6482 6872.2430 95.0497 -81326.4780 597.5390 0.0000 0.0000 24396.5262 -36990.7185 310.0342 -61387.2447 -36812.9345 310.6463 201.9639 226.9663 352438.7590 8.8753 9.2751 LDB: ============= START OF LOAD BALANCING ============== 13648.5 LDB: ============== END OF LOAD BALANCING =============== 13648.5 LDB: =============== DONE WITH MIGRATION ================ 13648.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13648.9 LDB: Largest compute 2528 load 0.041742 is 12.7% of average load 0.328432 LDB: Average compute 0.012415 is 3.8% of average load 0.328432 LDB: TIME 13648.9 LOAD: AVG 0.328432 MAX 0.349482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13648.9 LOAD: AVG 0.328432 MAX 0.349482 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13648.9 LOAD: AVG 0.328432 MAX 0.347749 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13648.9 LDB: =============== DONE WITH MIGRATION ================ 13648.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40094000 46.2207 337.308 -169.312 337.308 398.379 -83.0595 -169.312 -83.0595 -34.0658 GPRESSURE: 40094000 111.204 511.245 -103.092 124.36 363.08 -154.835 -289.718 128.325 -26.9093 PRESSAVG: 40094000 55.3398 39.7668 -41.5392 39.7668 -8.69206 -8.0974 -41.5392 -8.0974 -8.55996 GPRESSAVG: 40094000 54.0281 38.124 -40.5166 37.8902 -10.0957 -6.27874 -39.9768 -6.96189 -9.27121 TIMING: 40094000 CPU: 13649.2, 0.0096501/step Wall: 13649.2, 0.0096501/step, 26.5539 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40094000 1985.7645 10427.2946 6885.0425 96.0138 -81392.5853 775.8817 0.0000 0.0000 24462.8243 -36759.7640 310.8768 -61222.5883 -36589.7298 310.7758 136.8445 149.1249 350647.8273 12.6959 11.5537 PRESSURE: 40094500 347.471 124.677 119.924 124.677 -191.692 175.605 119.924 175.605 707.117 GPRESSURE: 40094500 409.188 227.083 161.888 -19.4291 -42.9118 70.3311 201.412 60.1277 573.969 PRESSAVG: 40094500 55.4337 63.4035 35.3853 63.4035 -60.5024 7.5574 35.3853 7.5574 -8.63385 GPRESSAVG: 40094500 54.8964 63.9573 36.7168 66.8831 -61.2589 7.30726 35.131 5.20132 -7.72547 TIMING: 40094500 CPU: 13654.1, 0.00969733/step Wall: 13654.1, 0.00969733/step, 26.6825 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40094500 1898.1957 10522.7012 6820.7380 96.8800 -81151.2486 572.3057 0.0000 0.0000 24409.6406 -36830.7874 310.2009 -61240.4280 -36655.8055 311.4978 287.6320 313.4150 350794.4710 -4.5675 -4.6960 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 149.102 -61.4504 106.284 -61.4504 367.826 412.312 106.284 412.312 -101.221 GPRESSURE: 40095000 49.8608 43.9159 159.365 -220.915 443.589 307.77 226.851 273.753 -32.3655 PRESSAVG: 40095000 104.381 -9.37535 23.4354 -9.37535 -47.0223 -35.1313 23.4354 -35.1313 -2.14109 GPRESSAVG: 40095000 103.243 -9.86514 23.7203 -12.0171 -46.4236 -35.2207 22.8166 -34.2263 -1.81261 TIMING: 40095000 CPU: 13659, 0.0097282/step Wall: 13659, 0.00972819/step, 26.766 hours remaining, 3890.511719 MB of memory 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 1883.0721 10497.8303 6834.4771 86.6432 -81509.3927 709.0865 0.0000 0.0000 24539.5659 -36958.7175 311.8520 -61498.2835 -36779.3102 311.6659 138.5691 153.6947 350446.8681 18.4058 18.3355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40095000 LDB: ============= START OF LOAD BALANCING ============== 13664.1 LDB: ============== END OF LOAD BALANCING =============== 13664.1 LDB: =============== DONE WITH MIGRATION ================ 13664.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13664.5 LDB: Largest compute 2503 load 0.041874 is 12.7% of average load 0.330005 LDB: Average compute 0.012442 is 3.8% of average load 0.330005 LDB: TIME 13664.5 LOAD: AVG 0.330005 MAX 0.359621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13664.5 LOAD: AVG 0.330005 MAX 0.359621 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13664.5 LOAD: AVG 0.330005 MAX 0.349545 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13664.5 LDB: =============== DONE WITH MIGRATION ================ 13664.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40095500 -242.698 -349.017 -87.3379 -349.017 -154.002 -264.979 -87.3379 -264.979 -168.008 GPRESSURE: 40095500 -295.698 -339.018 -66.8725 -139.62 21.2732 -309.355 31.2064 -214.679 -196.45 PRESSAVG: 40095500 25.4933 53.6207 -36.6995 53.6207 5.93567 13.2699 -36.6995 13.2699 19.06 GPRESSAVG: 40095500 25.3961 54.1901 -37.9712 52.0432 6.75025 13.4799 -38.724 14.9794 18.1513 TIMING: 40095500 CPU: 13663.8, 0.00977796/step Wall: 13663.8, 0.00977796/step, 26.9016 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40095500 1920.8525 10494.8679 6806.9762 97.4219 -81431.7617 597.2600 0.0000 0.0000 24299.5546 -37214.8287 308.8019 -61514.3833 -37030.9168 310.4479 -188.2360 -156.9581 349187.5685 16.8297 16.7659 PRESSURE: 40096000 227.917 -80.9784 -13.0557 -80.9784 -255.07 -59.1864 -13.0557 -59.1864 573.841 GPRESSURE: 40096000 182.786 11.1914 56.3577 -228.888 -71.3256 125.722 -99.2937 -26.0128 533.38 PRESSAVG: 40096000 12.9091 -23.1639 -36.5328 -23.1639 -22.8456 65.0417 -36.5328 65.0417 10.5821 GPRESSAVG: 40096000 12.9409 -24.847 -35.3872 -21.087 -21.7011 66.0599 -36.7594 63.917 8.10973 TIMING: 40096000 CPU: 13668.7, 0.00977259/step Wall: 13668.7, 0.00977259/step, 26.8855 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40096000 1901.9375 10417.8544 6847.2068 77.6547 -81334.3338 537.9432 0.0000 0.0000 24330.8474 -37220.8897 309.1996 -61551.7372 -37045.7984 309.4880 182.2292 214.9466 349515.4972 0.2152 -0.2168 PRESSURE: 40096500 -314.348 130.461 -96.4474 130.461 -326.271 -14.6203 -96.4474 -14.6203 -694.217 GPRESSURE: 40096500 -336.138 -94.2407 -44.6207 172.505 -176.052 -11.0337 -97.5611 -28.4674 -772.951 PRESSAVG: 40096500 60.873 -47.5645 4.92712 -47.5645 28.3739 -15.8701 4.92712 -15.8701 1.87184 GPRESSAVG: 40096500 60.5568 -47.7469 3.85999 -49.2205 26.9227 -17.7943 5.15314 -15.9074 3.26312 TIMING: 40096500 CPU: 13673.6, 0.00974542/step Wall: 13673.6, 0.00974542/step, 26.8094 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40096500 1925.4653 10368.5645 6823.4333 78.8562 -81230.4899 406.4243 0.0000 0.0000 24410.1357 -37217.6107 310.2072 -61627.7464 -37035.0652 309.6417 -444.9452 -428.3803 349571.0155 30.3729 30.2475 LDB: ============= START OF LOAD BALANCING ============== 13679.7 LDB: ============== END OF LOAD BALANCING =============== 13679.7 LDB: =============== DONE WITH MIGRATION ================ 13679.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13680.1 LDB: Largest compute 2570 load 0.043049 is 13.1% of average load 0.329507 LDB: Average compute 0.012484 is 3.8% of average load 0.329507 LDB: TIME 13680.1 LOAD: AVG 0.329507 MAX 0.362588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13680.1 LOAD: AVG 0.329507 MAX 0.362588 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13680.1 LOAD: AVG 0.329507 MAX 0.348467 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13680.1 LDB: =============== DONE WITH MIGRATION ================ 13680.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40097000 -767.922 -73.6457 -29.457 -73.6457 -572.314 402.566 -29.457 402.566 -211.976 GPRESSURE: 40097000 -718.654 -74.851 52.703 -152.845 -476.277 457.28 73.932 489.048 -260.703 PRESSAVG: 40097000 -12.8977 -9.55233 -64.3286 -9.55233 -10.2423 43.1728 -64.3286 43.1728 -1.93202 GPRESSAVG: 40097000 -12.5633 -10.577 -61.7023 -8.88681 -9.86388 43.2551 -63.9258 42.0109 -1.56587 TIMING: 40097000 CPU: 13678.5, 0.00977767/step Wall: 13678.5, 0.00977766/step, 26.8967 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40097000 1917.6488 10303.8023 6838.5941 79.9767 -81231.4907 472.1228 0.0000 0.0000 24523.1420 -37096.2042 311.6433 -61619.3462 -36906.6498 309.0378 -517.4042 -485.2112 351358.3992 -8.3573 -7.9977 PRESSURE: 40097500 -36.8976 154.85 -364.643 154.85 182.144 56.488 -364.643 56.488 368.383 GPRESSURE: 40097500 122.577 280.231 -352.498 125.879 141.895 1.22205 -263.966 260.501 378.79 PRESSAVG: 40097500 9.03725 57.2308 52.7469 57.2308 -43.5087 28.3317 52.7469 28.3317 13.3566 GPRESSAVG: 40097500 9.19759 57.8998 52.2794 60.8613 -43.448 27.0654 52.2854 27.4259 13.3357 TIMING: 40097500 CPU: 13683.4, 0.00972604/step Wall: 13683.4, 0.00972604/step, 26.7534 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40097500 1948.4798 10411.6325 6861.2993 80.2098 -81560.4844 708.1363 0.0000 0.0000 24595.7651 -36954.9616 312.5662 -61550.7267 -36777.8955 309.8989 171.2098 214.4207 349569.4296 -7.0383 -6.9715 PRESSURE: 40098000 34.8424 13.1188 -80.1453 13.1188 -200.755 181.282 -80.1453 181.282 152.598 GPRESSURE: 40098000 124.527 -45.9225 -63.9236 -17.8612 -194.083 283.691 -154.069 15.9413 56.3991 PRESSAVG: 40098000 31.2423 4.39608 -8.02078 4.39608 -35.3049 -3.5406 -8.02078 -3.5406 23.1207 GPRESSAVG: 40098000 29.9645 4.15437 -8.86272 5.77386 -33.2034 -3.03373 -6.31713 -4.6449 22.4481 TIMING: 40098000 CPU: 13688.2, 0.00974592/step Wall: 13688.2, 0.00974592/step, 26.8067 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40098000 1922.7004 10438.1516 6858.0781 98.9190 -81525.6209 521.3694 0.0000 0.0000 24688.4340 -36997.9683 313.7438 -61686.4024 -36813.6420 311.3115 -4.4382 -4.3855 350092.1061 6.3527 6.4031 PRESSURE: 40098500 -74.4989 -298.718 26.4963 -298.718 431.824 77.4762 26.4963 77.4762 214 GPRESSURE: 40098500 -39.642 -320.334 1.22944 -183.42 448.325 -26.3191 81.5716 137.484 199.749 PRESSAVG: 40098500 -38.8407 -14.3702 36.3348 -14.3702 -21.4913 -32.3844 36.3348 -32.3844 -0.916907 GPRESSAVG: 40098500 -39.751 -13.1925 36.7409 -13.9712 -21.2015 -34.1635 35.9322 -31.9478 0.152526 TIMING: 40098500 CPU: 13693, 0.00960058/step Wall: 13693, 0.00960058/step, 26.4056 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40098500 1929.7711 10361.5468 6835.9104 96.4537 -81528.4346 684.5215 0.0000 0.0000 24562.2564 -37057.9747 312.1404 -61620.2311 -36888.5933 310.6330 190.4415 202.8104 349693.9879 -20.4163 -20.2667 LDB: ============= START OF LOAD BALANCING ============== 13695.2 LDB: ============== END OF LOAD BALANCING =============== 13695.2 LDB: =============== DONE WITH MIGRATION ================ 13695.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13695.6 LDB: Largest compute 77 load 0.042329 is 12.8% of average load 0.331323 LDB: Average compute 0.012519 is 3.8% of average load 0.331323 LDB: TIME 13695.6 LOAD: AVG 0.331323 MAX 0.359593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13695.6 LOAD: AVG 0.331323 MAX 0.359593 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13695.6 LOAD: AVG 0.331323 MAX 0.349901 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13695.6 LDB: =============== DONE WITH MIGRATION ================ 13695.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40099000 -80.3411 -189.423 -128.306 -189.423 -153.046 -142.112 -128.306 -142.112 -368.701 GPRESSURE: 40099000 -13.2892 -260.678 -19.7011 -135.802 -94.8529 -220.798 -198.446 140.476 -381.344 PRESSAVG: 40099000 -5.70983 12.8286 -30.0703 12.8286 -1.45229 76.7714 -30.0703 76.7714 2.58583 GPRESSAVG: 40099000 -4.77644 13.2477 -28.6907 13.3155 -2.39172 78.7857 -29.3767 75.772 1.60003 TIMING: 40099000 CPU: 13697.9, 0.00972808/step Wall: 13697.9, 0.00972808/step, 26.7549 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40099000 1932.0650 10443.9389 6918.0882 94.8189 -81547.9116 607.1420 0.0000 0.0000 24478.1577 -37073.7009 311.0716 -61551.8586 -36892.0524 310.2133 -200.6961 -163.1621 348979.4875 -1.5254 -1.8560 PRESSURE: 40099500 724.415 -445.845 -0.331714 -445.845 -154.145 162.167 -0.331714 162.167 412.449 GPRESSURE: 40099500 775.371 -293.842 148.637 -390.04 2.10821 251.665 136.54 -82.7365 317.709 PRESSAVG: 40099500 13.7518 27.038 -29.3579 27.038 4.9992 21.9232 -29.3579 21.9232 18.3808 GPRESSAVG: 40099500 11.8392 26.424 -29.7502 27.8632 4.31606 22.2975 -29.5573 20.634 16.8452 TIMING: 40099500 CPU: 13702.7, 0.00962547/step Wall: 13702.7, 0.00962547/step, 26.4714 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40099500 1886.8717 10499.6482 6855.3403 98.6667 -81543.7787 734.1975 0.0000 0.0000 24473.8626 -36995.1918 311.0170 -61469.0544 -36821.8645 309.7263 327.5728 365.0626 349388.2666 12.3772 11.0001 PRESSURE: 40100000 -273.634 3.17708 119.401 3.17708 426.924 -170.243 119.401 -170.243 -167.858 GPRESSURE: 40100000 -111.303 -48.3766 188.267 -23.4977 435.669 -246.778 2.67803 -105.857 -254.849 PRESSAVG: 40100000 32.7859 -1.45655 -15.76 -1.45655 19.8783 -1.79758 -15.76 -1.79758 11.602 GPRESSAVG: 40100000 32.2573 -1.25332 -11.6889 -1.80007 20.2587 -2.12959 -16.4402 -1.98849 11.8343 TIMING: 40100000 CPU: 13707.6, 0.00970376/step Wall: 13707.6, 0.00970376/step, 26.6853 hours remaining, 3890.511719 MB of memory 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 1882.5731 10424.7179 6891.5727 95.8067 -81727.5814 732.4622 0.0000 0.0000 24592.6422 -37107.8066 312.5265 -61700.4487 -36930.3535 311.0961 -4.8558 23.1726 349252.3465 21.4221 21.4501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40100000 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 LDB: ============= START OF LOAD BALANCING ============== 13710.7 LDB: ============== END OF LOAD BALANCING =============== 13710.7 LDB: =============== DONE WITH MIGRATION ================ 13710.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13711.1 LDB: Largest compute 2463 load 0.043480 is 13.2% of average load 0.330553 LDB: Average compute 0.012490 is 3.8% of average load 0.330553 LDB: TIME 13711.1 LOAD: AVG 0.330553 MAX 0.354337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13711.1 LOAD: AVG 0.330553 MAX 0.354337 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13711.1 LOAD: AVG 0.330553 MAX 0.349965 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13711.1 LDB: =============== DONE WITH MIGRATION ================ 13711.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40100500 358.057 -169.18 161.057 -169.18 -69.0735 -2.7449 161.057 -2.7449 308.472 GPRESSURE: 40100500 309.249 38.1695 45.1436 -178.451 96.5406 145.168 85.9789 36.8215 173.703 PRESSAVG: 40100500 21.7964 -27.0505 3.17424 -27.0505 -48.1874 26.1728 3.17424 26.1728 27.3986 GPRESSAVG: 40100500 21.8712 -25.6142 4.46221 -29.1744 -48.1298 27.6518 2.02463 28.0919 26.8721 TIMING: 40100500 CPU: 13712.4, 0.00977296/step Wall: 13712.4, 0.00977296/step, 26.8743 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40100500 1919.4850 10458.0278 6863.9811 81.9597 -81394.1002 534.9331 0.0000 0.0000 24652.2963 -36883.4173 313.2846 -61535.7136 -36709.7034 311.0534 199.1518 193.1644 349522.0589 0.3358 0.2045 PRESSURE: 40101000 265.054 -73.342 -39.1602 -73.342 -143.33 -10.796 -39.1602 -10.796 -230.868 GPRESSURE: 40101000 328.787 16.739 -63.0682 -65.3389 -287.221 -16.1406 137.533 38.5922 -116.646 PRESSAVG: 40101000 20.036 -2.9729 31.2418 -2.9729 17.6211 13.4874 31.2418 13.4874 9.46585 GPRESSAVG: 40101000 19.6232 -3.2563 30.6338 -1.86202 17.9066 12.4049 33.31 14.0035 9.96042 TIMING: 40101000 CPU: 13717.3, 0.00968761/step Wall: 13717.3, 0.0096876/step, 26.6382 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40101000 1890.6480 10383.5121 6877.0308 87.6738 -81392.9401 534.0914 0.0000 0.0000 24415.2613 -37204.7227 310.2723 -61619.9840 -37021.4032 310.6981 -36.3814 -25.0268 349505.8937 15.7076 15.8301 PRESSURE: 40101500 -552.019 -58.8827 623.685 -58.8827 -142.977 -4.74405 623.685 -4.74405 -330.422 GPRESSURE: 40101500 -487.845 -21.2067 536.962 -83.1186 -119.737 59.9216 291.166 -104.817 -435.673 PRESSAVG: 40101500 37.4445 18.3857 58.135 18.3857 -50.1547 8.6 58.135 8.6 -16.6157 GPRESSAVG: 40101500 35.2528 18.1026 56.6927 16.5087 -48.1705 8.63953 57.1113 8.84658 -17.0424 TIMING: 40101500 CPU: 13722.1, 0.00965816/step Wall: 13722.1, 0.00965816/step, 26.5559 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40101500 1875.2261 10423.2269 6903.0464 98.8320 -81295.2329 448.5098 0.0000 0.0000 24487.7235 -37058.6682 311.1932 -61546.3916 -36878.0198 310.6138 -341.8059 -347.7517 352187.6603 -9.7753 -9.9867 LDB: ============= START OF LOAD BALANCING ============== 13726.2 LDB: ============== END OF LOAD BALANCING =============== 13726.2 LDB: =============== DONE WITH MIGRATION ================ 13726.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13726.6 LDB: Largest compute 2528 load 0.043719 is 13.3% of average load 0.329843 LDB: Average compute 0.012467 is 3.8% of average load 0.329843 LDB: TIME 13726.6 LOAD: AVG 0.329843 MAX 0.353894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13726.6 LOAD: AVG 0.329843 MAX 0.353894 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13726.6 LOAD: AVG 0.329843 MAX 0.348646 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13726.6 LDB: =============== DONE WITH MIGRATION ================ 13726.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40102000 540.199 -90.527 180.786 -90.527 -195.304 27.7778 180.786 27.7778 -145.574 GPRESSURE: 40102000 547.262 -71.8084 198.421 -105.292 -205.938 0.597626 216.042 -42.2122 -159.774 PRESSAVG: 40102000 64.0604 -17.1964 71.7887 -17.1964 -19.5794 -39.0367 71.7887 -39.0367 -1.77142 GPRESSAVG: 40102000 64.1987 -16.6358 70.3251 -16.9001 -20.661 -38.7851 73.5712 -38.3793 -1.79498 TIMING: 40102000 CPU: 13727, 0.00971593/step Wall: 13727, 0.00971593/step, 26.7134 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40102000 1902.7739 10607.1290 6862.8861 96.6683 -81609.2687 741.1895 0.0000 0.0000 24164.9878 -37233.6340 307.0918 -61398.6219 -37055.8440 309.5829 66.4401 60.5164 351064.7202 14.2365 13.9142 PRESSURE: 40102500 393.739 -104.702 109.156 -104.702 -60.3678 350.577 109.156 350.577 -270.107 GPRESSURE: 40102500 264.282 18.8752 124.081 -388.041 93.8589 326.16 140.36 200.037 -198.34 PRESSAVG: 40102500 53.5151 10.656 55.1758 10.656 -29.4615 28.8137 55.1758 28.8137 1.55223 GPRESSAVG: 40102500 53.2053 10.1273 55.7109 11.5337 -29.5425 29.2447 54.381 27.92 1.05886 TIMING: 40102500 CPU: 13731.8, 0.00965085/step Wall: 13731.8, 0.00965085/step, 26.5331 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40102500 1872.8963 10501.8125 6855.7202 82.2049 -81408.1971 580.0115 0.0000 0.0000 24328.0552 -37187.4966 309.1641 -61515.5517 -37022.0652 310.0647 21.0880 53.2671 350491.2090 8.5353 8.2406 PRESSURE: 40103000 254.169 -220.726 -150.555 -220.726 102.78 236.073 -150.555 236.073 389.059 GPRESSURE: 40103000 326.047 -145.749 -210.466 -141.667 89.1864 194.481 -205.265 196.917 295.527 PRESSAVG: 40103000 103.365 -14.7716 15.5086 -14.7716 -73.976 -6.59845 15.5086 -6.59845 16.3822 GPRESSAVG: 40103000 103.058 -14.8865 16.2763 -14.1432 -75.8575 -6.57603 15.2581 -5.87175 16.1195 TIMING: 40103000 CPU: 13736.6, 0.00958566/step Wall: 13736.6, 0.00958566/step, 26.3526 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40103000 1890.8695 10346.3924 6822.1601 79.5722 -81196.5502 545.3372 0.0000 0.0000 24566.6592 -36945.5595 312.1963 -61512.2187 -36760.5975 310.0314 248.6692 236.9203 350048.8051 15.2570 14.4399 LDB: ============= START OF LOAD BALANCING ============== 13741.7 LDB: ============== END OF LOAD BALANCING =============== 13741.7 LDB: =============== DONE WITH MIGRATION ================ 13741.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13742.1 LDB: Largest compute 2528 load 0.043146 is 13.1% of average load 0.330266 LDB: Average compute 0.012487 is 3.8% of average load 0.330266 LDB: TIME 13742.1 LOAD: AVG 0.330266 MAX 0.353343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13742.1 LOAD: AVG 0.330266 MAX 0.353343 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13742.1 LOAD: AVG 0.330266 MAX 0.34917 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13742.1 LDB: =============== DONE WITH MIGRATION ================ 13742.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40103500 84.83 278.724 -94.902 278.724 -330.668 15.5936 -94.902 15.5936 -513.157 GPRESSURE: 40103500 59.5361 226.963 -107.569 116.241 -332.836 121.039 76.6852 14.1347 -453.205 PRESSAVG: 40103500 91.9328 -1.83585 -25.1727 -1.83585 -106.86 40.5994 -25.1727 40.5994 31.5259 GPRESSAVG: 40103500 91.6046 -1.36333 -26.1058 -2.40047 -107.734 42.2334 -25.5875 40.6551 32.2727 TIMING: 40103500 CPU: 13741.5, 0.00973086/step Wall: 13741.5, 0.00973086/step, 26.7504 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40103500 1919.1199 10494.8287 6871.5550 93.0872 -81019.8239 401.3109 0.0000 0.0000 24522.5840 -36717.3382 311.6362 -61239.9222 -36543.1527 311.3918 -252.9981 -242.1683 350012.2322 5.5329 5.3810 PRESSURE: 40104000 105.598 -152.751 68.8619 -152.751 44.9648 -119.734 68.8619 -119.734 526.849 GPRESSURE: 40104000 101.135 -308.335 165.52 -190.546 88.0347 -110.851 36.7518 -182.97 534.339 PRESSAVG: 40104000 74.1379 -2.29781 -42.9852 -2.29781 -51.0289 42.793 -42.9852 42.793 -39.2834 GPRESSAVG: 40104000 73.1845 -4.19792 -43.6734 -1.57574 -48.1706 42.7073 -42.9127 44.2396 -39.1726 TIMING: 40104000 CPU: 13746.3, 0.00974579/step Wall: 13746.3, 0.00974579/step, 26.7901 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40104000 1830.6846 10282.4351 6838.7765 93.3135 -81271.7849 781.8208 0.0000 0.0000 24563.5883 -36881.1663 312.1573 -61444.7546 -36713.2408 311.5150 225.8039 241.1696 351624.9667 -5.3915 -4.7196 PRESSURE: 40104500 153.093 292.57 193.14 292.57 -230.576 164.447 193.14 164.447 -652.325 GPRESSURE: 40104500 241.687 265.914 233.79 284.525 -364.858 280.803 49.4553 126.851 -535.173 PRESSAVG: 40104500 50.3433 -41.7715 -52.4672 -41.7715 -19.8872 -12.2005 -52.4672 -12.2005 10.5771 GPRESSAVG: 40104500 50.2065 -39.9211 -52.1445 -40.9975 -20.348 -10.3078 -52.1827 -14.8157 10.529 TIMING: 40104500 CPU: 13751.2, 0.00969868/step Wall: 13751.2, 0.00969867/step, 26.6592 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40104500 1835.1459 10410.1516 6841.6021 90.2976 -81249.8499 679.0989 0.0000 0.0000 24613.2764 -36780.2774 312.7887 -61393.5538 -36613.2058 311.0152 -243.2694 -219.4481 352465.0118 13.6777 13.4625 LDB: ============= START OF LOAD BALANCING ============== 13757.2 LDB: ============== END OF LOAD BALANCING =============== 13757.2 LDB: =============== DONE WITH MIGRATION ================ 13757.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13757.6 LDB: Largest compute 2466 load 0.043943 is 13.3% of average load 0.331084 LDB: Average compute 0.012459 is 3.8% of average load 0.331084 LDB: TIME 13757.6 LOAD: AVG 0.331084 MAX 0.353469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13757.6 LOAD: AVG 0.331084 MAX 0.353469 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13757.6 LOAD: AVG 0.331084 MAX 0.350739 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13757.6 LDB: =============== DONE WITH MIGRATION ================ 13757.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40105000 151.872 -181.866 -231.908 -181.866 -443.191 52.6252 -231.908 52.6252 -391.755 GPRESSURE: 40105000 85.6292 -46.7636 -252.761 -151.174 -504.846 -1.07929 -173.126 -60.1202 -153.428 PRESSAVG: 40105000 -21.9762 -9.35263 5.2202 -9.35263 31.6625 31.1625 5.2202 31.1625 -10.4602 GPRESSAVG: 40105000 -21.0193 -11.0166 5.2597 -11.8532 31.4667 31.6045 6.72527 30.5482 -10.6549 TIMING: 40105000 CPU: 13756, 0.00966574/step Wall: 13756, 0.00966574/step, 26.5674 hours remaining, 3890.511719 MB of memory 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 1892.0123 10407.9284 6842.7539 86.4302 -81240.9227 585.1859 0.0000 0.0000 24388.8393 -37037.7727 309.9365 -61426.6120 -36852.6865 311.2090 -227.6914 -190.8816 351822.5847 -0.2580 -0.0692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40105000 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: 40105500 -729.298 37.4893 92.5946 37.4893 -388.302 59.5377 92.5946 59.5377 -75.4839 GPRESSURE: 40105500 -720.224 -24.6755 52.0782 19.8227 -323.305 50.6643 106.964 4.43954 -48.8318 PRESSAVG: 40105500 -29.5647 9.30167 -0.145054 9.30167 49.2678 43.6138 -0.145054 43.6138 9.18245 GPRESSAVG: 40105500 -30.2405 7.24392 -0.45535 8.90204 49.3751 44.1783 -0.378747 44.4588 11.1532 TIMING: 40105500 CPU: 13760.8, 0.00961795/step Wall: 13760.8, 0.00961795/step, 26.4347 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40105500 1909.9371 10451.3230 6859.6697 94.6775 -81425.2638 630.8024 0.0000 0.0000 24324.2463 -37154.6077 309.1157 -61478.8540 -36979.0165 309.9860 -397.6946 -364.1205 351758.3241 9.6285 10.0959 PRESSURE: 40106000 32.7223 -15.2484 252.024 -15.2484 -455.409 -42.4887 252.024 -42.4887 140.856 GPRESSURE: 40106000 91.7645 -25.4116 321.482 13.6271 -472.427 100.908 368.438 3.71906 143.394 PRESSAVG: 40106000 -13.5006 -39.263 -13.2986 -39.263 -47.827 54.9214 -13.2986 54.9214 -34.6062 GPRESSAVG: 40106000 -13.7688 -38.2345 -13.5488 -39.3112 -48.5513 53.6813 -13.884 55.1464 -35.2768 TIMING: 40106000 CPU: 13765.7, 0.00973279/step Wall: 13765.7, 0.00973278/step, 26.7489 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40106000 1858.0665 10268.7411 6850.1128 101.0269 -81361.0953 637.3618 0.0000 0.0000 24353.9508 -37291.8353 309.4932 -61645.7861 -37115.1516 309.9031 -93.9438 -79.0896 351411.9252 -31.9779 -32.5323 PRESSURE: 40106500 513.571 -18.309 381.916 -18.309 -68.9282 -141.362 381.916 -141.362 193.375 GPRESSURE: 40106500 442.361 65.5034 259.89 70.9748 65.494 -117.638 338.155 98.1067 172.773 PRESSAVG: 40106500 7.21092 -21.6048 -1.63651 -21.6048 15.3897 -32.151 -1.63651 -32.151 4.53483 GPRESSAVG: 40106500 6.91826 -20.9838 -0.801785 -20.6261 15.7875 -34.0159 -3.95326 -32.5437 4.26023 TIMING: 40106500 CPU: 13770.6, 0.00979058/step Wall: 13770.6, 0.00979058/step, 26.9064 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40106500 1882.8805 10363.4098 6881.1286 87.8469 -81817.1992 903.7459 0.0000 0.0000 24346.7583 -37351.4292 309.4018 -61698.1875 -37181.2192 309.5935 212.6726 226.8760 349510.4772 9.0452 8.9887 LDB: ============= START OF LOAD BALANCING ============== 13772.8 LDB: ============== END OF LOAD BALANCING =============== 13772.8 LDB: =============== DONE WITH MIGRATION ================ 13772.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13773.2 LDB: Largest compute 2466 load 0.041698 is 12.6% of average load 0.329865 LDB: Average compute 0.012467 is 3.8% of average load 0.329865 LDB: TIME 13773.2 LOAD: AVG 0.329865 MAX 0.353574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13773.2 LOAD: AVG 0.329865 MAX 0.353574 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13773.2 LOAD: AVG 0.329865 MAX 0.348875 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13773.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13773.2 PRESSURE: 40107000 -206.37 379.717 -8.33466 379.717 75.1934 -96.8971 -8.33466 -96.8971 -19.2528 GPRESSURE: 40107000 -166.637 475.304 -49.1548 268.048 4.39332 31.1536 -10.1592 -284.962 43.268 PRESSAVG: 40107000 -49.1993 -40.1374 14.7783 -40.1374 13.6133 -41.9415 14.7783 -41.9415 -2.09499 GPRESSAVG: 40107000 -48.0172 -41.3825 15.6458 -42.5422 13.3039 -40.8467 15.3965 -44.8112 -2.04008 TIMING: 40107000 CPU: 13775.5, 0.00976957/step Wall: 13775.5, 0.00976957/step, 26.8473 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40107000 1916.8101 10464.1547 6888.1104 88.4456 -81585.6440 602.7548 0.0000 0.0000 24349.4751 -37275.8933 309.4363 -61625.3685 -37100.2249 310.1697 -50.1432 -39.6586 349963.6717 -12.5603 -12.2511 PRESSURE: 40107500 151.841 -221.927 -76.2367 -221.927 -264.869 -202.944 -76.2367 -202.944 210.79 GPRESSURE: 40107500 26.8766 -197.11 28.0658 -102.037 -179.817 -223.258 -214.298 -33.0058 226.262 PRESSAVG: 40107500 -7.49533 11.7984 -57.3912 11.7984 -32.9229 -8.87869 -57.3912 -8.87869 -9.20927 GPRESSAVG: 40107500 -8.44984 11.985 -57.1232 13.6387 -30.9145 -10.0005 -56.3365 -6.82029 -9.38977 TIMING: 40107500 CPU: 13780.3, 0.00972315/step Wall: 13780.3, 0.00972315/step, 26.7184 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40107500 1924.0540 10489.6549 6946.4798 88.8804 -81401.4332 502.7165 0.0000 0.0000 24336.2975 -37113.3500 309.2688 -61449.6475 -36944.9219 310.0417 32.5876 24.4407 349571.0602 -16.5425 -16.2514 PRESSURE: 40108000 -526.191 82.3882 -4.96507 82.3882 9.64291 61.8908 -4.96507 61.8908 116.74 GPRESSURE: 40108000 -348.645 -38.0837 -88.005 135.886 -24.2579 -39.9312 72.6606 -178.186 129.674 PRESSAVG: 40108000 -10.7043 33.0941 10.1106 33.0941 -8.7371 -3.03903 10.1106 -3.03903 5.06854 GPRESSAVG: 40108000 -7.87481 32.4241 11.853 33.3841 -8.92787 -4.04908 10.8367 -3.98642 5.59012 TIMING: 40108000 CPU: 13785.2, 0.00975554/step Wall: 13785.2, 0.00975554/step, 26.8061 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40108000 1930.8924 10402.4917 6843.2495 67.7686 -81586.2960 560.4356 0.0000 0.0000 24545.5729 -37235.8853 311.9283 -61781.4581 -37060.1581 309.9225 -133.2695 -81.0764 348889.2253 -4.7909 -3.7375 LDB: ============= START OF LOAD BALANCING ============== 13788.4 LDB: ============== END OF LOAD BALANCING =============== 13788.4 LDB: =============== DONE WITH MIGRATION ================ 13788.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13788.8 LDB: Largest compute 2465 load 0.043481 is 13.1% of average load 0.330809 LDB: Average compute 0.012491 is 3.8% of average load 0.330809 LDB: TIME 13788.8 LOAD: AVG 0.330809 MAX 0.354318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13788.8 LOAD: AVG 0.330809 MAX 0.354318 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13788.8 LOAD: AVG 0.330809 MAX 0.349703 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13788.8 LDB: =============== DONE WITH MIGRATION ================ 13788.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40108500 -414.807 -338.541 70.3315 -338.541 625.647 -27.1791 70.3315 -27.1791 403.471 GPRESSURE: 40108500 -293.059 -144.184 -145.666 -181.794 467.235 -139.196 26.6116 287.51 516.512 PRESSAVG: 40108500 57.0981 -8.69426 -77.9785 -8.69426 15.0555 39.346 -77.9785 39.346 17.1656 GPRESSAVG: 40108500 56.702 -8.89645 -76.9329 -7.28368 16.4326 41.3085 -78.2899 39.6241 19.2641 TIMING: 40108500 CPU: 13790.1, 0.00980225/step Wall: 13790.1, 0.00980225/step, 26.933 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40108500 1855.8466 10440.9618 6876.7088 98.4970 -81199.6117 343.3431 0.0000 0.0000 24328.1549 -37256.0994 309.1654 -61584.2543 -37073.7450 310.7407 204.7703 230.2295 349264.2670 29.7731 30.7996 PRESSURE: 40109000 -264.96 30.0984 -183.399 30.0984 -140.612 -87.2893 -183.399 -87.2893 238.928 GPRESSURE: 40109000 -284.528 30.1046 -54.6724 62.2131 -137.518 -142.677 -174.601 -50.3436 230.797 PRESSAVG: 40109000 -2.8577 13.0726 -47.7001 13.0726 20.6823 8.58782 -47.7001 8.58782 7.48398 GPRESSAVG: 40109000 -1.36345 13.6564 -48.657 12.523 21.744 8.35266 -47.1718 7.21895 7.77815 TIMING: 40109000 CPU: 13795, 0.00982718/step Wall: 13795, 0.00982718/step, 27.0002 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40109000 1865.4526 10308.3122 6928.9290 97.6433 -81400.8195 350.3792 0.0000 0.0000 24230.6517 -37619.4515 307.9263 -61850.1032 -37442.6867 308.3788 -55.5479 -63.7495 348804.6825 8.4362 9.3862 PRESSURE: 40109500 52.2911 -393.732 124.335 -393.732 -42.9676 351.597 124.335 351.597 -727.105 GPRESSURE: 40109500 11.4844 -204.88 135.444 -313.715 -8.49954 326.643 19.678 498.728 -604.585 PRESSAVG: 40109500 -28.7976 -0.898364 6.59564 -0.898364 -31.7508 44.358 6.59564 44.358 -2.93574 GPRESSAVG: 40109500 -28.49 -1.21224 6.83758 -2.2485 -33.0677 44.296 6.94013 46.3743 -2.1924 TIMING: 40109500 CPU: 13799.9, 0.00966555/step Wall: 13799.9, 0.00966555/step, 26.5548 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40109500 1893.8977 10399.2115 6880.1232 104.8463 -81997.6430 779.4415 0.0000 0.0000 24285.3817 -37654.7413 308.6218 -61940.1230 -37478.2943 308.1337 -239.2604 -200.5332 350652.2373 -21.1614 -21.2500 LDB: ============= START OF LOAD BALANCING ============== 13804 LDB: ============== END OF LOAD BALANCING =============== 13804 LDB: =============== DONE WITH MIGRATION ================ 13804 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13804.4 LDB: Largest compute 2465 load 0.042438 is 12.8% of average load 0.330682 LDB: Average compute 0.012497 is 3.8% of average load 0.330682 LDB: TIME 13804.4 LOAD: AVG 0.330682 MAX 0.358422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13804.4 LOAD: AVG 0.330682 MAX 0.358422 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13804.4 LOAD: AVG 0.330682 MAX 0.349474 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13804.4 LDB: =============== DONE WITH MIGRATION ================ 13804.4 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 -408.773 98.5265 -230.651 98.5265 -104.115 484.92 -230.651 484.92 522.954 GPRESSURE: 40110000 -322.786 -21.932 -113.921 165.392 -154.267 460.21 -289.206 443.05 576.023 PRESSAVG: 40110000 2.94758 -12.1466 -9.12336 -12.1466 29.641 -21.0304 -9.12336 -21.0304 -1.60519 GPRESSAVG: 40110000 -0.302648 -13.9143 -9.14972 -11.742 32.0682 -21.3949 -10.0391 -20.2371 -2.73344 TIMING: 40110000 CPU: 13804.8, 0.00978748/step Wall: 13804.8, 0.00978748/step, 26.8884 hours remaining, 3890.511719 MB of memory 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 1817.0578 10344.6294 6902.0254 97.8191 -81287.3764 449.0004 0.0000 0.0000 24346.4899 -37330.3544 309.3984 -61676.8444 -37156.4147 307.7329 3.3556 32.9903 350479.9923 10.3278 9.6774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40110000 PRESSURE: 40110500 -508.192 118.15 -238.992 118.15 -203.739 -40.675 -238.992 -40.675 117.406 GPRESSURE: 40110500 -392.016 25.3486 -299.935 42.9432 -273.313 61.6218 -415.259 -92.6745 46.4871 PRESSAVG: 40110500 27.9683 -37.4505 -51.2629 -37.4505 -18.1638 75.5638 -51.2629 75.5638 -10.8409 GPRESSAVG: 40110500 29.5154 -38.2044 -52.7087 -38.0576 -18.3755 76.2963 -52.5146 77.0161 -11.5586 TIMING: 40110500 CPU: 13809.6, 0.0097445/step Wall: 13809.6, 0.0097445/step, 26.769 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40110500 1857.6220 10423.9381 6897.3659 96.7575 -81369.1696 474.0285 0.0000 0.0000 24399.6135 -37219.8440 310.0735 -61619.4574 -37046.7802 308.7064 -198.1750 -206.2806 351060.2744 -0.3454 -0.1396 PRESSURE: 40111000 -510.411 61.3767 -233.419 61.3767 -104.666 164.564 -233.419 164.564 404.314 GPRESSURE: 40111000 -394.221 136.888 -286.26 151.576 10.27 208.067 -362.952 242.249 248.22 PRESSAVG: 40111000 41.4191 -16.2968 -17.35 -16.2968 -6.95084 58.9098 -17.35 58.9098 49.8044 GPRESSAVG: 40111000 41.4116 -16.394 -16.6306 -15.9701 -6.9598 60.2844 -16.2536 57.2018 50.4254 TIMING: 40111000 CPU: 13814.5, 0.00971437/step Wall: 13814.5, 0.00971437/step, 26.6848 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40111000 1916.6471 10358.2740 6909.8860 82.5854 -81310.6102 651.6960 0.0000 0.0000 24244.0889 -37147.4328 308.0970 -61391.5217 -36976.5146 310.2537 -70.2539 -45.2436 351557.8263 28.0909 28.2924 LDB: ============= START OF LOAD BALANCING ============== 13819.6 LDB: ============== END OF LOAD BALANCING =============== 13819.6 LDB: =============== DONE WITH MIGRATION ================ 13819.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13820 LDB: Largest compute 2465 load 0.044241 is 13.4% of average load 0.330002 LDB: Average compute 0.012447 is 3.8% of average load 0.330002 LDB: TIME 13820 LOAD: AVG 0.330002 MAX 0.362915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13820 LOAD: AVG 0.330002 MAX 0.362915 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13820 LOAD: AVG 0.330002 MAX 0.34944 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13820 LDB: =============== DONE WITH MIGRATION ================ 13820 Info: useSync: 1 useProxySync: 0 PRESSURE: 40111500 335.593 -157.132 1.89104 -157.132 337.795 366.357 1.89104 366.357 108.492 GPRESSURE: 40111500 272.119 -162.316 59.2973 37.312 461.529 206.088 -56.1771 198.031 149.81 PRESSAVG: 40111500 49.2312 -11.3311 8.57222 -11.3311 -15.2009 73.3133 8.57222 73.3133 -16.9546 GPRESSAVG: 40111500 49.6993 -11.4101 9.78847 -11.4183 -15.268 73.3171 6.80737 73.001 -16.3527 TIMING: 40111500 CPU: 13819.3, 0.00971642/step Wall: 13819.3, 0.00971642/step, 26.6891 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40111500 1934.7427 10277.9798 6888.4463 100.6388 -81560.5427 785.4299 0.0000 0.0000 24556.6747 -37016.6307 312.0694 -61573.3053 -36835.5325 309.3721 260.6267 294.4860 348643.8609 5.6919 6.0262 PRESSURE: 40112000 406.292 293.857 -391.161 293.857 -332.953 88.5082 -391.161 88.5082 201.879 GPRESSURE: 40112000 226.261 185.722 -287.753 310.069 -158.354 -42.4068 -211.672 208.664 260.54 PRESSAVG: 40112000 4.42293 67.6634 34.5106 67.6634 18.0936 -9.75897 34.5106 -9.75897 -12.4631 GPRESSAVG: 40112000 2.04153 69.6732 31.1247 67.3359 17.0921 -8.96398 35.2961 -10.4692 -10.6913 TIMING: 40112000 CPU: 13824.2, 0.00968772/step Wall: 13824.2, 0.00968772/step, 26.6089 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40112000 1929.2409 10442.5604 6861.3615 102.9248 -81641.7285 707.6849 0.0000 0.0000 24458.8322 -37139.1237 310.8260 -61597.9560 -36968.2576 310.7697 91.7395 109.4826 349855.1636 3.3511 2.8141 PRESSURE: 40112500 465.764 87.6697 202.619 87.6697 459.962 58.4054 202.619 58.4054 191.207 GPRESSURE: 40112500 381.405 -26.0405 185.342 157.194 564.511 -90.449 291.102 -208.197 286.812 PRESSAVG: 40112500 29.2112 11.6445 -0.291846 11.6445 10.052 23.1534 -0.291846 23.1534 -3.08082 GPRESSAVG: 40112500 29.8438 10.2231 -0.408706 13.7854 9.22404 22.1483 1.04474 23.7852 -3.87784 TIMING: 40112500 CPU: 13829, 0.00970673/step Wall: 13829, 0.00970673/step, 26.6598 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40112500 1828.6123 10458.9383 6907.0469 89.6583 -81753.5643 742.8334 0.0000 0.0000 24473.8203 -37252.6549 311.0165 -61726.4752 -37066.3744 309.9518 372.3112 410.9091 349017.9667 12.0608 11.7300 LDB: ============= START OF LOAD BALANCING ============== 13835.1 LDB: ============== END OF LOAD BALANCING =============== 13835.1 LDB: =============== DONE WITH MIGRATION ================ 13835.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13835.5 LDB: Largest compute 2465 load 0.042661 is 12.9% of average load 0.330476 LDB: Average compute 0.012445 is 3.8% of average load 0.330476 LDB: TIME 13835.5 LOAD: AVG 0.330476 MAX 0.353568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13835.5 LOAD: AVG 0.330476 MAX 0.353568 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13835.5 LOAD: AVG 0.330476 MAX 0.349416 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13835.5 LDB: =============== DONE WITH MIGRATION ================ 13835.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40113000 509.66 -90.0752 153.439 -90.0752 34.7483 -41.2898 153.439 -41.2898 339.169 GPRESSURE: 40113000 650.17 -167.304 135.438 123.045 69.6573 -67.2856 135.358 -160.463 227.787 PRESSAVG: 40113000 -12.8228 48.9189 -2.01795 48.9189 -10.2122 32.9944 -2.01795 32.9944 -1.19677 GPRESSAVG: 40113000 -13.698 48.1318 -2.96258 47.9258 -10.3168 33.7493 -2.05393 34.3505 -1.35361 TIMING: 40113000 CPU: 13833.9, 0.0097298/step Wall: 13833.9, 0.0097298/step, 26.7218 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40113000 1895.8044 10420.3703 6876.8990 93.6790 -81614.2819 675.0882 0.0000 0.0000 24193.7133 -37458.7276 307.4569 -61652.4410 -37284.8871 309.3578 294.5259 315.8714 349973.7510 -8.0773 -8.4561 PRESSURE: 40113500 86.8324 -281.135 259.255 -281.135 -722.242 453.765 259.255 453.765 -1077.02 GPRESSURE: 40113500 -85.8026 -246.629 250.466 -355.02 -698.749 467.209 -1.86527 174.986 -884.562 PRESSAVG: 40113500 95.4479 54.6114 -21.0799 54.6114 -68.7666 -25.997 -21.0799 -25.997 12.5813 GPRESSAVG: 40113500 96.5605 55.2538 -19.2684 53.9525 -69.7562 -26.6007 -20.6047 -28.7824 12.5454 TIMING: 40113500 CPU: 13838.7, 0.00962055/step Wall: 13838.7, 0.00962055/step, 26.4204 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40113500 1900.2624 10462.2346 6871.1504 95.5660 -81489.2382 552.6376 0.0000 0.0000 24359.4439 -37247.9434 309.5630 -61607.3874 -37062.7169 308.2095 -570.8093 -556.3712 352280.4554 13.0876 13.1166 PRESSURE: 40114000 182.308 80.2391 -119.923 80.2391 195.936 103.681 -119.923 103.681 -254.887 GPRESSURE: 40114000 233.474 -14.2095 -212.043 202.277 192.848 82.6469 -136.303 55.2277 -226.889 PRESSAVG: 40114000 88.0211 35.3922 -7.92707 35.3922 -91.2046 -41.8698 -7.92707 -41.8698 -8.12254 GPRESSAVG: 40114000 89.2705 34.4625 -7.6072 35.3483 -90.4675 -45.1738 -8.61852 -41.562 -7.58495 TIMING: 40114000 CPU: 13843.5, 0.0096129/step Wall: 13843.5, 0.00961291/step, 26.3981 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40114000 1926.3846 10420.7742 6878.1293 83.8326 -81646.3101 742.8435 0.0000 0.0000 24248.1147 -37346.2312 308.1482 -61594.3459 -37162.2776 309.0215 41.1191 66.4779 349070.5014 -3.7687 -2.9273 PRESSURE: 40114500 -435.786 -415.761 -288.852 -415.761 77.6903 -81.168 -288.852 -81.168 -67.8158 GPRESSURE: 40114500 -242.783 -315.062 -244.477 -498.123 90.5305 -72.5871 -265.745 -140.997 -160.392 PRESSAVG: 40114500 11.838 33.0441 -42.1426 33.0441 26.1855 -32.1806 -42.1426 -32.1806 7.46005 GPRESSAVG: 40114500 13.2284 33.8121 -42.8485 33.4259 26.3979 -29.5763 -40.3246 -33.8237 5.56423 TIMING: 40114500 CPU: 13848.4, 0.00969461/step Wall: 13848.4, 0.00969461/step, 26.6211 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40114500 1977.9621 10348.9581 6875.8964 79.3829 -81560.8306 592.4897 0.0000 0.0000 24305.9933 -37380.1481 308.8837 -61686.1414 -37204.6656 308.6127 -141.9705 -104.2149 348640.6864 15.1612 15.0635 LDB: ============= START OF LOAD BALANCING ============== 13850.6 LDB: ============== END OF LOAD BALANCING =============== 13850.6 LDB: =============== DONE WITH MIGRATION ================ 13850.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13850.9 LDB: Largest compute 2465 load 0.042591 is 12.9% of average load 0.329910 LDB: Average compute 0.012519 is 3.8% of average load 0.329910 LDB: TIME 13850.9 LOAD: AVG 0.32991 MAX 0.358642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13850.9 LOAD: AVG 0.32991 MAX 0.358642 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13851 LOAD: AVG 0.32991 MAX 0.348371 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13851 LDB: =============== DONE WITH MIGRATION ================ 13851 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 -164.843 -154.525 285.296 -154.525 115.702 -18.2105 285.296 -18.2105 -783.324 GPRESSURE: 40115000 -271.971 -75.3821 227.376 -45.1398 228.012 -188.117 38.7262 211.84 -722.151 PRESSAVG: 40115000 12.6624 37.4719 -30.585 37.4719 -21.9433 -26.6585 -30.585 -26.6585 2.55656 GPRESSAVG: 40115000 11.3853 38.4109 -29.88 35.2235 -22.8943 -25.9398 -30.838 -24.7012 3.05363 TIMING: 40115000 CPU: 13853.2, 0.0096787/step Wall: 13853.2, 0.0096787/step, 26.5761 hours remaining, 3890.511719 MB of memory 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 1937.0521 10326.5122 6885.9031 87.2617 -81482.5185 559.9514 0.0000 0.0000 24316.1575 -37369.6806 309.0129 -61685.8380 -37196.0748 309.1933 -277.4882 -255.3698 349801.3134 -2.2415 -2.8185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40115000 PRESSURE: 40115500 203.945 -62.6361 -42.3303 -62.6361 65.4115 -445.155 -42.3303 -445.155 224.423 GPRESSURE: 40115500 271.794 42.3493 48.5129 175.263 136.921 -350.472 -89.4398 -473.119 191.573 PRESSAVG: 40115500 19.3229 33.4819 -9.27906 33.4819 22.3578 -36.1323 -9.27906 -36.1323 -11.6358 GPRESSAVG: 40115500 16.553 33.6694 -9.77539 33.5186 22.3639 -37.2917 -10.3014 -38.6415 -12.4488 TIMING: 40115500 CPU: 13858.1, 0.00969788/step Wall: 13858.1, 0.00969788/step, 26.6274 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40115500 1890.8156 10613.2034 6941.3415 102.3542 -81514.3498 697.5992 0.0000 0.0000 24368.5088 -36900.5272 309.6782 -61269.0360 -36731.5289 310.3754 164.5933 200.0960 349759.7182 10.0149 8.8227 PRESSURE: 40116000 270.919 -46.8908 -16.2989 -46.8908 -208.497 -92.4225 -16.2989 -92.4225 280.592 GPRESSURE: 40116000 261.952 -43.1236 -29.6461 -95.8349 -254.699 2.45578 -113.318 -115.355 382.905 PRESSAVG: 40116000 53.691 22.5986 -46.6218 22.5986 -52.2683 46.6581 -46.6218 46.6581 12.1243 GPRESSAVG: 40116000 54.0781 21.7025 -46.9158 23.3899 -51.375 43.7171 -45.2092 45.9054 11.7344 TIMING: 40116000 CPU: 13862.9, 0.00968021/step Wall: 13862.9, 0.0096802/step, 26.5775 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40116000 1940.3371 10511.0410 6907.8096 94.6095 -81503.1141 664.6218 0.0000 0.0000 24526.4497 -36858.2455 311.6853 -61384.6951 -36684.5642 312.0305 114.3381 130.0525 349302.4328 4.5157 4.8125 LDB: ============= START OF LOAD BALANCING ============== 13866.1 LDB: ============== END OF LOAD BALANCING =============== 13866.1 LDB: =============== DONE WITH MIGRATION ================ 13866.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13866.5 LDB: Largest compute 2570 load 0.042569 is 12.9% of average load 0.331107 LDB: Average compute 0.012447 is 3.8% of average load 0.331107 LDB: TIME 13866.5 LOAD: AVG 0.331107 MAX 0.364122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13866.5 LOAD: AVG 0.331107 MAX 0.364122 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13866.5 LOAD: AVG 0.331107 MAX 0.350338 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13866.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13866.5 PRESSURE: 40116500 616.709 4.86535 -176.281 4.86535 159.259 79.7686 -176.281 79.7686 -104.511 GPRESSURE: 40116500 392.024 112.816 -4.28954 -129.677 239.638 170.061 5.14272 156.975 52.4027 PRESSAVG: 40116500 15.2221 15.2832 -31.0428 15.2832 -3.5021 62.6863 -31.0428 62.6863 -8.4597 GPRESSAVG: 40116500 18.2658 15.444 -32.5654 14.8461 -7.71023 65.2495 -30.134 64.2673 -7.8927 TIMING: 40116500 CPU: 13867.8, 0.00974532/step Wall: 13867.8, 0.00974532/step, 26.755 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40116500 1852.3148 10512.4506 6955.9573 88.5621 -81111.7698 538.8748 0.0000 0.0000 24337.2877 -36826.3224 309.2814 -61163.6101 -36647.6288 311.2552 223.8189 228.0215 350734.1475 1.0868 0.8876 PRESSURE: 40117000 230.449 151.472 329.563 151.472 47.6849 99.6239 329.563 99.6239 312.252 GPRESSURE: 40117000 212.072 118.283 232.427 -41.9319 48.8536 58.8014 287.328 4.144 372.607 PRESSAVG: 40117000 47.0553 4.33378 0.414931 4.33378 -68.5489 -4.47379 0.414931 -4.47379 -3.3744 GPRESSAVG: 40117000 47.2914 7.06557 0.738911 5.59391 -68.2008 -4.52153 0.0681288 -4.21642 -1.23851 TIMING: 40117000 CPU: 13872.6, 0.0096808/step Wall: 13872.6, 0.0096808/step, 26.5765 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40117000 1883.1102 10561.4827 6960.1149 95.8395 -81475.4155 712.0345 0.0000 0.0000 24458.0556 -36804.7780 310.8162 -61262.8336 -36631.3891 311.7203 196.7954 211.1776 350078.2008 -8.2893 -7.3826 PRESSURE: 40117500 -560.256 -105.191 -294.696 -105.191 -360.647 89.8726 -294.696 89.8726 177.381 GPRESSURE: 40117500 -590.619 -199.254 -163.103 -179.421 -294.395 80.4636 -421.468 -39.9327 237.871 PRESSAVG: 40117500 26.8337 -32.7946 99.1768 -32.7946 4.66188 -35.4875 99.1768 -35.4875 -21.3366 GPRESSAVG: 40117500 26.4363 -32.8764 99.1823 -32.0058 3.51261 -35.9265 100.389 -35.378 -20.9349 TIMING: 40117500 CPU: 13877.5, 0.00969989/step Wall: 13877.5, 0.00969989/step, 26.6276 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40117500 1914.4181 10422.8210 6913.1722 85.0658 -81476.4699 525.2743 0.0000 0.0000 24452.3794 -37163.3392 310.7440 -61615.7186 -36980.9737 310.7662 -247.8409 -215.7144 349364.2137 3.3863 3.0047 LDB: ============= START OF LOAD BALANCING ============== 13881.6 LDB: ============== END OF LOAD BALANCING =============== 13881.6 LDB: =============== DONE WITH MIGRATION ================ 13881.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13882 LDB: Largest compute 77 load 0.043428 is 13.1% of average load 0.330289 LDB: Average compute 0.012522 is 3.8% of average load 0.330289 LDB: TIME 13882 LOAD: AVG 0.330289 MAX 0.355155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13882 LOAD: AVG 0.330289 MAX 0.355155 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13882 LOAD: AVG 0.330289 MAX 0.349681 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13882 LDB: =============== DONE WITH MIGRATION ================ 13882 Info: useSync: 1 useProxySync: 0 PRESSURE: 40118000 359.962 -326.985 -78.7814 -326.985 -457.238 267.068 -78.7814 267.068 400.298 GPRESSURE: 40118000 344.795 -313.215 -125.536 -337.183 -344.984 232.541 -30.7868 346.157 387.596 PRESSAVG: 40118000 9.23207 -26.5314 2.73108 -26.5314 -24.7798 42.7477 2.73108 42.7477 -3.72699 GPRESSAVG: 40118000 7.85684 -24.4166 1.55567 -25.8384 -24.1174 42.7222 2.87618 44.3904 -4.22533 TIMING: 40118000 CPU: 13882.3, 0.00977397/step Wall: 13882.3, 0.00977397/step, 26.8295 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40118000 1895.5152 10420.6711 7000.5213 82.7128 -81264.5895 352.2568 0.0000 0.0000 24390.9943 -37121.9181 309.9639 -61512.9124 -36939.3952 309.8179 101.0073 129.1356 349392.4666 -6.4249 -6.8286 PRESSURE: 40118500 -225.731 -109.671 -147.069 -109.671 -270.467 -128.071 -147.069 -128.071 434.917 GPRESSURE: 40118500 -104.574 -2.9433 -156.377 -80.1389 -219.189 -184.028 -150.776 -117.965 305.806 PRESSAVG: 40118500 17.1256 -32.8044 10.676 -32.8044 -0.349593 61.8545 10.676 61.8545 14.8647 GPRESSAVG: 40118500 16.8561 -31.3519 12.4671 -32.9626 -2.05006 61.8337 12.3803 62.672 15.1377 TIMING: 40118500 CPU: 13887.2, 0.00974239/step Wall: 13887.2, 0.00974239/step, 26.7415 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40118500 1867.4991 10360.6155 6892.2594 93.3424 -81648.3218 502.0497 0.0000 0.0000 24593.1099 -37339.4458 312.5324 -61932.5557 -37150.0176 309.3470 -20.4270 -5.9859 347656.0530 10.5469 9.9812 PRESSURE: 40119000 112.584 -258.628 69.7488 -258.628 80.7809 -334.328 69.7488 -334.328 845.042 GPRESSURE: 40119000 238.029 -393.264 79.003 -222.222 207.128 -159.168 -50.8612 -260.618 703.078 PRESSAVG: 40119000 82.5195 83.5512 48.5348 83.5512 -43.241 12.8997 48.5348 12.8997 9.15641 GPRESSAVG: 40119000 80.819 83.1224 50.349 82.6303 -42.5318 13.0787 48.1194 13.6111 10.0234 TIMING: 40119000 CPU: 13892.1, 0.00979672/step Wall: 13892.1, 0.00979672/step, 26.8893 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40119000 1890.7478 10406.5486 6914.8657 104.0131 -81374.6102 525.3100 0.0000 0.0000 24554.0313 -36979.0938 312.0358 -61533.1251 -36804.1815 310.5792 346.1356 382.7451 348849.0192 16.1450 16.1035 LDB: ============= START OF LOAD BALANCING ============== 13897.2 LDB: ============== END OF LOAD BALANCING =============== 13897.2 LDB: =============== DONE WITH MIGRATION ================ 13897.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13897.6 LDB: Largest compute 2528 load 0.042032 is 12.7% of average load 0.330208 LDB: Average compute 0.012493 is 3.8% of average load 0.330208 LDB: TIME 13897.6 LOAD: AVG 0.330208 MAX 0.353457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13897.6 LOAD: AVG 0.330208 MAX 0.353457 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13897.6 LOAD: AVG 0.330208 MAX 0.349264 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13897.6 LDB: =============== DONE WITH MIGRATION ================ 13897.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40119500 -261.893 42.9366 -149.994 42.9366 -280.631 -266.12 -149.994 -266.12 -629.485 GPRESSURE: 40119500 -245.121 157.869 -127.472 -59.3248 -164.375 -128.257 11.1205 -63.7657 -692.962 PRESSAVG: 40119500 16.1248 -18.4809 3.79011 -18.4809 -46.169 6.38934 3.79011 6.38934 8.79911 GPRESSAVG: 40119500 16.0625 -18.7737 3.62467 -17.4592 -46.2623 7.34043 5.7716 5.85758 9.4739 TIMING: 40119500 CPU: 13897, 0.0097282/step Wall: 13897, 0.0097282/step, 26.6999 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40119500 1992.5708 10463.1821 6868.6598 93.4293 -81142.5848 356.7793 0.0000 0.0000 24390.6872 -36977.2764 309.9600 -61367.9636 -36808.4719 310.7871 -390.6698 -367.4859 350163.0652 -7.0817 -6.9086 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 38.8611 -51.7122 125.943 -51.7122 -274.248 -105.856 125.943 -105.856 566.943 GPRESSURE: 40120000 -38.0853 -73.0936 219.318 -42.5167 -138.69 -154.112 55.8754 -361.197 586.698 PRESSAVG: 40120000 -33.4591 22.8841 2.15392 22.8841 49.4493 -28.3515 2.15392 -28.3515 22.7791 GPRESSAVG: 40120000 -33.7172 24.4525 1.8371 23.2192 49.1595 -29.1542 2.72229 -28.576 22.6466 TIMING: 40120000 CPU: 13901.9, 0.00978179/step Wall: 13901.9, 0.00978179/step, 26.8456 hours remaining, 3890.511719 MB of memory 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 1895.4294 10360.7661 6887.6797 95.0840 -81513.7618 682.5188 0.0000 0.0000 24405.9054 -37186.3786 310.1534 -61592.2839 -37003.3307 310.3614 110.5186 136.6410 349276.1021 12.9231 12.6963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40120000 PRESSURE: 40120500 275.921 12.935 137.703 12.935 -289.988 -128.809 137.703 -128.809 317.864 GPRESSURE: 40120500 259.765 -182.606 333.954 -26.2282 -162.302 -157.741 199.391 -232.049 263.331 PRESSAVG: 40120500 10.1742 22.8798 34.7968 22.8798 15.35 -80.1201 34.7968 -80.1201 -11.116 GPRESSAVG: 40120500 9.92959 20.5878 34.1773 21.0538 16.0955 -79.1408 34.0054 -81.3439 -11.048 TIMING: 40120500 CPU: 13906.8, 0.00989641/step Wall: 13906.8, 0.00989641/step, 27.1588 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40120500 1860.4090 10295.1722 6940.0595 92.6009 -81451.4604 740.2754 0.0000 0.0000 24486.7633 -37036.1802 311.1810 -61522.9434 -36856.7557 310.0718 101.2654 120.2648 349642.2845 4.8028 4.9924 LDB: ============= START OF LOAD BALANCING ============== 13912.9 LDB: ============== END OF LOAD BALANCING =============== 13912.9 LDB: =============== DONE WITH MIGRATION ================ 13912.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13913.3 LDB: Largest compute 232 load 0.041648 is 12.6% of average load 0.330430 LDB: Average compute 0.012452 is 3.8% of average load 0.330430 LDB: TIME 13913.3 LOAD: AVG 0.33043 MAX 0.356587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13913.3 LOAD: AVG 0.33043 MAX 0.356587 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13913.3 LOAD: AVG 0.33043 MAX 0.349694 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13913.3 LDB: =============== DONE WITH MIGRATION ================ 13913.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40121000 -112.706 -463.513 -151.361 -463.513 -312.201 -287.216 -151.361 -287.216 -300.511 GPRESSURE: 40121000 -178.896 -444.404 -88.1351 -485.997 -194.454 -277.549 -218.078 -215.318 -352.123 PRESSAVG: 40121000 -9.18006 56.4491 10.7376 56.4491 -19.7893 5.75598 10.7376 5.75598 -8.36251 GPRESSAVG: 40121000 -8.17971 56.1874 11.4159 57.9397 -21.058 8.33945 11.2119 6.91677 -8.42946 TIMING: 40121000 CPU: 13911.7, 0.00974353/step Wall: 13911.7, 0.00974353/step, 26.7379 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40121000 1879.7859 10387.5706 6906.6928 85.0689 -80923.9544 382.0748 0.0000 0.0000 24483.1215 -36799.6399 311.1347 -61282.7614 -36620.8136 310.5910 -241.8061 -241.8242 351195.2758 -12.4439 -12.5557 PRESSURE: 40121500 -37.9238 -115.937 -20.6374 -115.937 132.256 85.1837 -20.6374 85.1837 194.787 GPRESSURE: 40121500 -20.4548 -322.155 -170.414 -105.692 201.255 110.577 10.9056 211.242 169.332 PRESSAVG: 40121500 -47.7757 3.97735 -6.12205 3.97735 9.13283 -37.9844 -6.12205 -37.9844 0.494282 GPRESSAVG: 40121500 -49.0737 1.00569 -5.76082 3.55302 11.5069 -39.435 -6.49733 -40.3053 2.01859 TIMING: 40121500 CPU: 13916.6, 0.00974942/step Wall: 13916.6, 0.00974941/step, 26.7527 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40121500 1936.9864 10469.2559 6907.9065 84.7670 -81233.3623 642.8114 0.0000 0.0000 24552.2490 -36639.3860 312.0132 -61191.6351 -36463.5285 311.0764 96.3732 116.7109 350463.2063 -12.7162 -11.8494 PRESSURE: 40122000 19.0804 432.011 -73.6235 432.011 -306.671 -94.5107 -73.6235 -94.5107 -409.519 GPRESSURE: 40122000 -143.613 275.776 -90.6784 420.779 -214.069 -26.3438 -29.3587 -24.2968 -257.241 PRESSAVG: 40122000 9.60888 -5.94119 -11.9335 -5.94119 47.7661 -21.9918 -11.9335 -21.9918 27.7179 GPRESSAVG: 40122000 7.65359 -2.42706 -9.51325 -6.03253 47.8611 -23.2647 -10.0244 -19.6222 27.0912 TIMING: 40122000 CPU: 13921.4, 0.00972291/step Wall: 13921.4, 0.00972292/step, 26.6786 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40122000 1939.5710 10575.8093 6919.7640 78.6379 -80938.0007 373.9357 0.0000 0.0000 24363.0117 -36687.2712 309.6083 -61050.2828 -36505.8856 311.7358 -232.3701 -204.9744 349952.9427 28.3643 27.5353 PRESSURE: 40122500 81.9151 41.4617 -4.88848 41.4617 280.742 -30.8995 -4.88848 -30.8995 60.5497 GPRESSURE: 40122500 231.451 -79.1847 -43.2437 137.13 124.138 -227.437 -121.557 -114.285 147.42 PRESSAVG: 40122500 53.2815 33.0466 40.6427 33.0466 -75.4913 -30.8659 40.6427 -30.8659 -7.86611 GPRESSAVG: 40122500 54.1587 32.6159 42.0617 35.4129 -78.8818 -30.2325 40.3279 -31.8484 -8.22884 TIMING: 40122500 CPU: 13926.3, 0.00975978/step Wall: 13926.3, 0.00975978/step, 26.7784 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40122500 1914.6097 10444.1755 6939.4594 88.4702 -81224.6886 524.3721 0.0000 0.0000 24565.5584 -36748.0431 312.1823 -61313.6016 -36571.7176 311.5876 141.0689 167.6693 349165.7035 -10.0253 -10.9840 LDB: ============= START OF LOAD BALANCING ============== 13928.5 LDB: ============== END OF LOAD BALANCING =============== 13928.5 LDB: =============== DONE WITH MIGRATION ================ 13928.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13928.9 LDB: Largest compute 2527 load 0.042006 is 12.7% of average load 0.331766 LDB: Average compute 0.012527 is 3.8% of average load 0.331766 LDB: TIME 13928.9 LOAD: AVG 0.331766 MAX 0.361379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13928.9 LOAD: AVG 0.331766 MAX 0.361379 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13928.9 LOAD: AVG 0.331766 MAX 0.351131 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13928.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13928.9 PRESSURE: 40123000 252.02 171.054 -161.593 171.054 -195.114 104.898 -161.593 104.898 274.091 GPRESSURE: 40123000 311.735 246.733 -146.608 200.795 -180.901 107.803 -153.617 -37.939 340.975 PRESSAVG: 40123000 87.7594 11.6226 -32.4165 11.6226 -103.605 -40.3471 -32.4165 -40.3471 16.1702 GPRESSAVG: 40123000 89.3123 11.1933 -32.8745 9.3683 -104.121 -38.6261 -29.7294 -40.4218 15.5889 TIMING: 40123000 CPU: 13931.2, 0.00976427/step Wall: 13931.2, 0.00976427/step, 26.7893 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40123000 1903.6203 10459.8454 6942.5919 104.8346 -81009.9900 434.2791 0.0000 0.0000 24491.8364 -36672.9822 311.2454 -61164.8186 -36497.3570 311.4633 110.3324 157.2698 349748.2046 0.1081 0.2601 PRESSURE: 40123500 487.363 -28.3938 -2.90788 -28.3938 23.1788 178.582 -2.90788 178.582 -353.366 GPRESSURE: 40123500 543.343 165.342 1.84736 -8.48634 21.9802 245.891 -173.682 91.3623 -435.071 PRESSAVG: 40123500 51.4058 14.017 97.7367 14.017 -30.0713 -6.65075 97.7367 -6.65075 -6.83899 GPRESSAVG: 40123500 51.8061 13.1391 96.4022 15.9879 -30.7518 -7.02493 97.2867 -4.85263 -5.97278 TIMING: 40123500 CPU: 13936, 0.00969099/step Wall: 13936, 0.00969099/step, 26.587 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40123500 1867.8063 10424.2591 6922.4934 92.6609 -81472.7838 645.8838 0.0000 0.0000 24447.5313 -37072.1491 310.6824 -61519.6803 -36899.6288 311.0434 52.3917 43.4174 350334.1375 4.8318 5.0272 PRESSURE: 40124000 292.673 -187.338 205.538 -187.338 -49.7734 -216.759 205.538 -216.759 127.539 GPRESSURE: 40124000 316.232 -246.147 187.232 -71.8225 49.2213 -277.48 61.5802 -179.973 119.711 PRESSAVG: 40124000 69.2478 -12.8215 24.947 -12.8215 -52.5067 -42.4801 24.947 -42.4801 4.38962 GPRESSAVG: 40124000 69.0542 -12.9715 23.5591 -13.5364 -50.7817 -40.7258 24.3329 -42.8514 3.17956 TIMING: 40124000 CPU: 13940.9, 0.00970063/step Wall: 13940.9, 0.00970063/step, 26.6121 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40124000 1893.2657 10350.6528 6874.9964 79.8193 -81040.9876 457.9464 0.0000 0.0000 24377.5471 -37006.7599 309.7930 -61384.3070 -36831.0552 310.0242 123.4797 161.7215 350765.4188 7.0436 7.1507 LDB: ============= START OF LOAD BALANCING ============== 13944 LDB: ============== END OF LOAD BALANCING =============== 13944 LDB: =============== DONE WITH MIGRATION ================ 13944 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13944.4 LDB: Largest compute 2463 load 0.045547 is 13.8% of average load 0.331020 LDB: Average compute 0.012470 is 3.8% of average load 0.331020 LDB: TIME 13944.4 LOAD: AVG 0.33102 MAX 0.354392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13944.4 LOAD: AVG 0.33102 MAX 0.354392 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13944.4 LOAD: AVG 0.33102 MAX 0.350511 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13944.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13944.4 PRESSURE: 40124500 44.8149 -261.122 -14.8458 -261.122 -301.969 218.832 -14.8458 218.832 -259.639 GPRESSURE: 40124500 0.304844 -176.738 141.643 -337.429 -331.243 45.2381 44.1146 364.285 -121.849 PRESSAVG: 40124500 24.8954 -0.48202 15.5976 -0.48202 -3.69069 -4.70915 15.5976 -4.70915 22.912 GPRESSAVG: 40124500 24.0508 -0.161617 15.2238 -1.36091 -2.02677 -5.92792 16.5283 -4.35028 22.5889 TIMING: 40124500 CPU: 13945.8, 0.00974748/step Wall: 13945.8, 0.00974748/step, 26.7392 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40124500 1893.7756 10395.7170 6875.7994 93.1306 -81261.5389 562.0836 0.0000 0.0000 24211.9269 -37229.1059 307.6883 -61441.0327 -37054.4842 310.2889 -172.2641 -150.9290 350604.5131 14.7056 14.8709 PRESSURE: 40125000 -137.415 19.0662 547.857 19.0662 -164.549 -39.2056 547.857 -39.2056 -285.51 GPRESSURE: 40125000 -69.2868 -108.901 394.734 40.351 -215.015 -117.399 399.396 -51.2855 -195.683 PRESSAVG: 40125000 42.5627 -0.486368 -19.995 -0.486368 -46.8755 -62.589 -19.995 -62.589 16.7315 GPRESSAVG: 40125000 43.8346 -0.177149 -18.9085 -2.90762 -46.5796 -62.2501 -21.9505 -64.0191 16.3373 TIMING: 40125000 CPU: 13950.6, 0.00973356/step Wall: 13950.6, 0.00973356/step, 26.6997 hours remaining, 3890.511719 MB of memory 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 1952.6631 10497.3921 6874.7395 88.4309 -81110.3920 381.0188 0.0000 0.0000 24317.5695 -36998.5779 309.0308 -61316.1474 -36816.9035 309.3496 -195.8247 -159.9951 350458.3010 4.1396 4.5308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40125000 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: 40125500 -557.943 -139.874 -178.152 -139.874 -523.555 -110.341 -178.152 -110.341 -237.084 GPRESSURE: 40125500 -457.641 -211.11 -121.285 -61.5851 -581.121 -183.764 -208.96 -73.5774 -201.684 PRESSAVG: 40125500 7.30418 -1.48271 28.7195 -1.48271 -23.3414 -28.9304 28.7195 -28.9304 0.400037 GPRESSAVG: 40125500 9.64899 -0.990005 30.7023 -1.61229 -25.8824 -29.6188 26.1578 -29.2392 0.870663 TIMING: 40125500 CPU: 13955.6, 0.00994986/step Wall: 13955.6, 0.00994986/step, 27.2916 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40125500 1893.8814 10401.7410 6877.7533 86.4753 -81151.3161 390.0256 0.0000 0.0000 24305.2831 -37196.1564 308.8747 -61501.4396 -37026.1600 310.1015 -439.5273 -413.4820 351020.6090 -5.2124 -5.1209 LDB: ============= START OF LOAD BALANCING ============== 13959.7 LDB: ============== END OF LOAD BALANCING =============== 13959.7 LDB: =============== DONE WITH MIGRATION ================ 13959.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13960.1 LDB: Largest compute 2706 load 0.041639 is 12.5% of average load 0.332645 LDB: Average compute 0.012479 is 3.8% of average load 0.332645 LDB: TIME 13960.1 LOAD: AVG 0.332645 MAX 0.357498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13960.1 LOAD: AVG 0.332645 MAX 0.357498 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13960.1 LOAD: AVG 0.332645 MAX 0.352227 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13960.1 LDB: =============== DONE WITH MIGRATION ================ 13960.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40126000 -48.7903 -338.464 70.5298 -338.464 275.568 166.896 70.5298 166.896 -177.961 GPRESSURE: 40126000 93.5429 -231.654 116.278 -163.499 176.21 165.992 36.1938 181.093 -190.744 PRESSAVG: 40126000 -9.41495 16.6744 16.7981 16.6744 34.5341 32.6594 16.7981 32.6594 19.152 GPRESSAVG: 40126000 -8.53342 14.8982 17.8062 16.8261 34.813 33.5288 15.8756 32.5016 19.179 TIMING: 40126000 CPU: 13960.5, 0.00977754/step Wall: 13960.5, 0.00977754/step, 26.8176 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40126000 1915.2853 10622.3727 6910.7247 88.1445 -81534.7850 666.7817 0.0000 0.0000 24264.3339 -37067.1421 308.3543 -61331.4760 -36901.2538 309.5403 16.2723 26.3364 350503.1349 14.7570 15.1529 PRESSURE: 40126500 196.786 -304.468 354.452 -304.468 -560.102 -246.162 354.452 -246.162 321.841 GPRESSURE: 40126500 114.004 -223.565 277.96 -322.58 -482.64 -242.661 320.928 -185.509 359.289 PRESSAVG: 40126500 34.5602 26.2681 55.7727 26.2681 -39.5104 -56.9162 55.7727 -56.9162 12.6043 GPRESSAVG: 40126500 33.9086 28.2042 56.111 25.8275 -37.2935 -58.1826 55.819 -54.9345 12.3819 TIMING: 40126500 CPU: 13965.4, 0.00973434/step Wall: 13965.4, 0.00973434/step, 26.6978 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40126500 1897.4932 10486.8769 6948.8633 100.0024 -81529.9904 547.8858 0.0000 0.0000 24245.7707 -37303.0980 308.1184 -61548.8688 -37123.3682 309.4493 -13.8251 -3.1158 349549.2024 2.5514 2.9990 PRESSURE: 40127000 274.797 -57.3953 78.007 -57.3953 572.151 -38.4946 78.007 -38.4946 -372.588 GPRESSURE: 40127000 303.027 12.0046 160.012 -69.2757 525.115 -123.743 91.6941 -46.1488 -272.778 PRESSAVG: 40127000 37.5951 0.861601 -23.791 0.861601 50.5162 -13.872 -23.791 -13.872 -9.20169 GPRESSAVG: 40127000 37.3325 2.20192 -23.8616 2.01353 50.3087 -14.6062 -24.3576 -13.8438 -10.1642 TIMING: 40127000 CPU: 13970.2, 0.0097515/step Wall: 13970.2, 0.0097515/step, 26.7435 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40127000 1975.5022 10425.8569 6977.7875 82.3026 -81387.8581 594.4961 0.0000 0.0000 24380.0321 -36951.8809 309.8246 -61331.9129 -36777.3995 309.6728 158.1200 185.1216 348160.9037 26.3032 25.8257 LDB: ============= START OF LOAD BALANCING ============== 13975.3 LDB: ============== END OF LOAD BALANCING =============== 13975.3 LDB: =============== DONE WITH MIGRATION ================ 13975.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13975.7 LDB: Largest compute 2463 load 0.045295 is 13.7% of average load 0.331082 LDB: Average compute 0.012524 is 3.8% of average load 0.331082 LDB: TIME 13975.7 LOAD: AVG 0.331082 MAX 0.353657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13975.7 LOAD: AVG 0.331082 MAX 0.353657 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13975.7 LOAD: AVG 0.331082 MAX 0.349999 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13975.7 LDB: =============== DONE WITH MIGRATION ================ 13975.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40127500 55.3971 121.476 -195.991 121.476 43.3509 -506.354 -195.991 -506.354 551.044 GPRESSURE: 40127500 224.363 100.583 -275.161 95.1294 -30.2489 -616.155 -254.266 -531.665 537.337 PRESSAVG: 40127500 79.7168 20.6806 11.8244 20.6806 -63.3993 -40.5107 11.8244 -40.5107 1.40589 GPRESSAVG: 40127500 79.5898 18.8839 13.9257 22.0686 -63.796 -41.1464 12.1151 -41.4255 1.5383 TIMING: 40127500 CPU: 13975.1, 0.00971628/step Wall: 13975.1, 0.00971628/step, 26.6455 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40127500 1884.5482 10503.7228 6906.2687 101.2320 -81367.5606 502.9251 0.0000 0.0000 24443.6888 -37025.1749 310.6336 -61468.8637 -36838.7698 310.2217 216.5972 243.8171 348479.7275 5.9078 5.7774 PRESSURE: 40128000 -366.293 -39.1235 -35.9243 -39.1235 465.767 -35.0594 -35.9243 -35.0594 -223.264 GPRESSURE: 40128000 -270.282 -22.2413 -56.6192 -80.1932 338.596 72.6666 -46.6628 7.8888 -145.244 PRESSAVG: 40128000 14.5448 -28.2235 -13.0823 -28.2235 34.1328 -65.5457 -13.0823 -65.5457 -18.1214 GPRESSAVG: 40128000 14.188 -25.2014 -10.355 -27.5199 32.8478 -67.2466 -14.2165 -64.319 -17.8642 TIMING: 40128000 CPU: 13979.9, 0.00971505/step Wall: 13979.9, 0.00971505/step, 26.6408 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40128000 1862.0245 10431.8839 6923.1065 95.2815 -81382.7384 442.7429 0.0000 0.0000 24496.7423 -37130.9568 311.3078 -61627.6990 -36963.7650 310.0646 -41.2636 -25.6434 349580.0514 10.1854 9.7239 PRESSURE: 40128500 -167.699 23.8064 460.674 23.8064 463.278 351.672 460.674 351.672 -136.928 GPRESSURE: 40128500 -71.0797 50.8083 565.435 30.9308 304.546 377.016 317.477 44.1511 -24.9692 PRESSAVG: 40128500 5.04477 12.596 23.191 12.596 19.3704 35.9433 23.191 35.9433 -28.4421 GPRESSAVG: 40128500 6.1082 11.6502 22.9443 12.5761 19.7797 36.4887 21.6115 35.5003 -29.7639 TIMING: 40128500 CPU: 13984.8, 0.0096145/step Wall: 13984.8, 0.0096145/step, 26.3637 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40128500 1859.3940 10615.8711 6875.4081 94.7770 -81160.0079 506.7146 0.0000 0.0000 24334.1873 -36873.6558 309.2420 -61207.8431 -36696.3981 309.9354 52.8836 69.4991 348804.3945 -1.3423 -1.2920 LDB: ============= START OF LOAD BALANCING ============== 13990.8 LDB: ============== END OF LOAD BALANCING =============== 13990.8 LDB: =============== DONE WITH MIGRATION ================ 13990.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13991.2 LDB: Largest compute 2463 load 0.043937 is 13.2% of average load 0.331603 LDB: Average compute 0.012508 is 3.8% of average load 0.331603 LDB: TIME 13991.2 LOAD: AVG 0.331603 MAX 0.35689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 13991.2 LOAD: AVG 0.331603 MAX 0.35689 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 13991.2 LOAD: AVG 0.331603 MAX 0.350887 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 13991.2 LDB: =============== DONE WITH MIGRATION ================ 13991.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40129000 -0.991597 5.98866 -268.526 5.98866 -617.474 -198.815 -268.526 -198.815 272.548 GPRESSURE: 40129000 14.8151 111.603 -202.511 261.201 -624.671 -132.636 -301.396 -382.39 261.118 PRESSAVG: 40129000 -40.3422 12.8843 -8.67076 12.8843 -8.23805 7.87969 -8.67076 7.87969 9.98562 GPRESSAVG: 40129000 -42.7301 10.8159 -9.51995 12.9651 -8.47058 6.8532 -7.56609 6.91717 9.48515 TIMING: 40129000 CPU: 13989.6, 0.00973267/step Wall: 13989.6, 0.00973267/step, 26.6865 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40129000 1844.1755 10431.7842 6932.9400 94.0103 -81745.8228 697.8534 0.0000 0.0000 24220.4976 -37524.5617 307.7972 -61745.0593 -37351.8649 309.9154 -115.3060 -116.2460 349800.1397 -12.8649 -13.9052 PRESSURE: 40129500 -287.24 -73.8129 55.9462 -73.8129 427.517 -7.74021 55.9462 -7.74021 78.5688 GPRESSURE: 40129500 -374.935 -173.077 11.3449 -134.742 474.15 41.0457 -8.84859 -9.17576 208.219 PRESSAVG: 40129500 2.74357 39.1061 9.70979 39.1061 40.8528 52.9724 9.70979 52.9724 -40.3713 GPRESSAVG: 40129500 1.07123 38.8739 11.0008 37.4601 43.6164 52.1101 10.9763 54.2846 -39.5756 TIMING: 40129500 CPU: 13994.5, 0.00971873/step Wall: 13994.5, 0.00971873/step, 26.6469 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40129500 1937.0650 10423.6446 6849.9153 95.0728 -81345.5750 340.0973 0.0000 0.0000 24599.8155 -37099.9645 312.6177 -61699.7800 -36920.3779 308.6741 72.9488 102.4780 348184.9180 1.0750 1.7040 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 -473.07 -191.997 114.929 -191.997 -556.311 -24.2033 114.929 -24.2033 -242.295 GPRESSURE: 40130000 -466.13 -96.8162 218.894 -195.717 -405.841 -38.3595 42.9896 -253.183 -354.006 PRESSAVG: 40130000 -41.4501 -69.4059 -35.4832 -69.4059 -23.5486 -66.0988 -35.4832 -66.0988 14.4431 GPRESSAVG: 40130000 -40.1288 -68.4678 -35.4016 -70.6828 -22.2116 -64.5098 -36.1846 -66.9764 14.765 TIMING: 40130000 CPU: 13999.4, 0.00976204/step Wall: 13999.4, 0.00976204/step, 26.7643 hours remaining, 3890.511719 MB of memory 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 1895.4253 10570.6009 6869.3706 102.7674 -81567.7485 526.9664 0.0000 0.0000 24442.7673 -37159.8505 310.6219 -61602.6178 -36987.6022 310.7207 -423.8920 -408.6592 348638.1953 -16.8519 -15.8585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40130000 PRESSURE: 40130500 -136.037 -403.704 -59.4993 -403.704 -281.366 -494.81 -59.4993 -494.81 197.262 GPRESSURE: 40130500 -134.894 -445.57 -114.509 -319.611 -218.692 -403.104 -244.283 -489.674 295.942 PRESSAVG: 40130500 67.5939 -56.8363 -10.9279 -56.8363 7.17318 -1.10473 -10.9279 -1.10473 16.4763 GPRESSAVG: 40130500 65.7414 -58.3778 -11.1058 -56.4909 7.16741 -1.72932 -10.0382 -1.67095 17.7722 TIMING: 40130500 CPU: 14004.2, 0.00969476/step Wall: 14004.2, 0.00969476/step, 26.5784 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40130500 1960.4527 10405.7870 6829.2164 87.9710 -81425.9388 589.3591 0.0000 0.0000 24374.4001 -37178.7525 309.7530 -61553.1526 -37010.4762 310.6820 -73.3801 -19.2146 347955.9118 30.4144 30.2270 LDB: ============= START OF LOAD BALANCING ============== 14006.4 LDB: ============== END OF LOAD BALANCING =============== 14006.4 LDB: =============== DONE WITH MIGRATION ================ 14006.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14006.8 LDB: Largest compute 77 load 0.042407 is 12.8% of average load 0.331423 LDB: Average compute 0.012518 is 3.8% of average load 0.331423 LDB: TIME 14006.8 LOAD: AVG 0.331423 MAX 0.356141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14006.8 LOAD: AVG 0.331423 MAX 0.356141 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14006.8 LOAD: AVG 0.331423 MAX 0.350925 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14006.8 LDB: =============== DONE WITH MIGRATION ================ 14006.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40131000 -11.1931 -168.526 -55.3407 -168.526 -3.9225 -95.7487 -55.3407 -95.7487 -323.807 GPRESSURE: 40131000 -61.0926 -200.653 -23.5394 -240.325 61.1942 34.3715 -124.433 -145.735 -328.054 PRESSAVG: 40131000 -37.989 -36.689 -26.652 -36.689 66.2559 -31.5231 -26.652 -31.5231 5.40688 GPRESSAVG: 40131000 -38.0588 -35.8502 -28.0614 -36.499 66.6402 -30.3144 -26.3961 -31.6509 5.57097 TIMING: 40131000 CPU: 14009.1, 0.00977565/step Wall: 14009.1, 0.00977565/step, 26.7989 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40131000 1862.3996 10403.9668 6880.4174 106.9901 -81314.5136 431.3509 0.0000 0.0000 24413.2842 -37216.1046 310.2472 -61629.3888 -37035.4809 310.0087 -112.9742 -109.3176 350365.2268 11.2246 11.3841 PRESSURE: 40131500 846.906 -112.497 -307.564 -112.497 251.412 -515.989 -307.564 -515.989 340.13 GPRESSURE: 40131500 615.513 -32.7375 -18.9233 76.3775 493.608 -470.549 -326.326 -330.023 352.974 PRESSAVG: 40131500 23.3136 5.2816 29.4843 5.2816 -17.8823 -11.1593 29.4843 -11.1593 -8.72869 GPRESSAVG: 40131500 23.7567 3.32577 29.1257 7.81551 -16.653 -11.3694 29.7942 -11.4992 -8.97997 TIMING: 40131500 CPU: 14014, 0.00976706/step Wall: 14014, 0.00976706/step, 26.774 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40131500 1912.4369 10432.0380 6921.8802 92.8341 -81278.4871 682.3041 0.0000 0.0000 24361.5794 -36875.4143 309.5901 -61236.9938 -36694.9738 310.9345 479.4824 487.3650 351501.2465 -1.0991 -0.6254 PRESSURE: 40132000 -265.103 204.848 -111.829 204.848 286.994 0.0686942 -111.829 0.0686942 -388.392 GPRESSURE: 40132000 -145.261 256.002 -47.2384 301.357 196.053 -75.4703 -253.048 -38.4288 -286.276 PRESSAVG: 40132000 22.9546 20.0965 -13.9749 20.0965 -45.338 -45.198 -13.9749 -45.198 12.4199 GPRESSAVG: 40132000 24.8057 20.6965 -12.3468 17.3928 -45.6541 -44.0638 -12.4748 -48.7668 11.7733 TIMING: 40132000 CPU: 14018.8, 0.00970378/step Wall: 14018.8, 0.00970378/step, 26.5991 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40132000 1879.5680 10575.5552 6919.3772 80.2873 -81252.9817 693.2088 0.0000 0.0000 24525.6347 -36579.3505 311.6750 -61104.9852 -36395.5946 311.2172 -122.1668 -78.4947 349301.2874 -3.3211 -3.0250 LDB: ============= START OF LOAD BALANCING ============== 14022 LDB: ============== END OF LOAD BALANCING =============== 14022 LDB: =============== DONE WITH MIGRATION ================ 14022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14022.4 LDB: Largest compute 2528 load 0.043062 is 13.0% of average load 0.331480 LDB: Average compute 0.012493 is 3.8% of average load 0.331480 LDB: TIME 14022.4 LOAD: AVG 0.33148 MAX 0.360028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14022.4 LOAD: AVG 0.33148 MAX 0.360028 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14022.4 LOAD: AVG 0.33148 MAX 0.35114 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14022.4 LDB: =============== DONE WITH MIGRATION ================ 14022.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40132500 -150.978 167.136 22.0894 167.136 -455.357 97.7708 22.0894 97.7708 -100.528 GPRESSURE: 40132500 -200.589 111.641 -72.3793 260.174 -287.959 137.422 -53.2829 287.281 -188.321 PRESSAVG: 40132500 75.962 43.7457 43.1303 43.7457 -54.3825 -10.43 43.1303 -10.43 5.32714 GPRESSAVG: 40132500 75.8875 44.8793 44.5193 43.9665 -55.6463 -10.7332 40.5131 -10.5796 6.47774 TIMING: 40132500 CPU: 14023.7, 0.0097025/step Wall: 14023.7, 0.0097025/step, 26.5943 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40132500 1946.6464 10565.2630 6935.4388 71.2631 -81033.9782 390.3397 0.0000 0.0000 24399.1326 -36725.8946 310.0674 -61125.0273 -36555.7566 311.4166 -235.6210 -225.6231 349995.7925 8.9689 8.9063 PRESSURE: 40133000 -20.0207 -316.965 13.1963 -316.965 -280.257 -54.3419 13.1963 -54.3419 -436.784 GPRESSURE: 40133000 44.6457 -187.272 17.2112 -399.758 -275.606 -59.8513 172.848 113.426 -473.351 PRESSAVG: 40133000 43.4663 16.85 -9.99321 16.85 -7.21864 -29.6208 -9.99321 -29.6208 -18.1971 GPRESSAVG: 40133000 44.3551 14.4825 -9.74375 15.8752 -6.00608 -30.8166 -10.0863 -28.1157 -17.5891 TIMING: 40133000 CPU: 14028.5, 0.00965086/step Wall: 14028.5, 0.00965086/step, 26.4514 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40133000 1883.9928 10427.8222 6893.2703 91.6297 -81323.3983 515.1647 0.0000 0.0000 24494.9344 -37016.5842 311.2848 -61511.5186 -36835.6311 311.7180 -245.6871 -234.7706 349434.9933 6.0168 6.9200 PRESSURE: 40133500 -433.457 57.7311 -234.787 57.7311 140.539 -82.7954 -234.787 -82.7954 -759.849 GPRESSURE: 40133500 -339.564 180.928 -302.848 44.1006 120.572 -24.7495 -371.271 -44.9824 -773.484 PRESSAVG: 40133500 29.9552 38.0554 75.903 38.0554 -35.5663 38.1004 75.903 38.1004 -0.308847 GPRESSAVG: 40133500 29.0709 36.615 76.3885 38.8103 -36.6906 38.3086 75.257 37.8339 -0.904148 TIMING: 40133500 CPU: 14033.3, 0.00960609/step Wall: 14033.3, 0.00960609/step, 26.3274 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40133500 1924.7983 10467.4110 6867.4951 91.8205 -81632.4237 721.2982 0.0000 0.0000 24176.2122 -37383.3885 307.2345 -61559.6007 -37215.3790 308.5947 -350.9224 -330.8253 349172.9238 -1.9733 -2.8413 LDB: ============= START OF LOAD BALANCING ============== 14037.4 LDB: ============== END OF LOAD BALANCING =============== 14037.4 LDB: =============== DONE WITH MIGRATION ================ 14037.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14037.8 LDB: Largest compute 2528 load 0.042092 is 12.7% of average load 0.332389 LDB: Average compute 0.012525 is 3.8% of average load 0.332389 LDB: TIME 14037.8 LOAD: AVG 0.332389 MAX 0.363214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14037.8 LOAD: AVG 0.332389 MAX 0.363214 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14037.8 LOAD: AVG 0.332389 MAX 0.351824 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14037.8 LDB: =============== DONE WITH MIGRATION ================ 14037.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40134000 -67.2925 173.783 3.82461 173.783 -215.241 -190.736 3.82461 -190.736 -121.467 GPRESSURE: 40134000 -60.5609 232.605 53.539 193.216 -216.89 -206.166 80.6693 -97.671 -18.1963 PRESSAVG: 40134000 39.3925 -7.50864 31.7313 -7.50864 -7.05658 17.5082 31.7313 17.5082 -9.09052 GPRESSAVG: 40134000 38.2982 -9.84178 31.4081 -6.58729 -8.10358 16.8871 29.8611 18.2952 -9.06876 TIMING: 40134000 CPU: 14038.2, 0.00970309/step Wall: 14038.2, 0.00970309/step, 26.5918 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40134000 1950.9885 10262.5594 6865.5705 88.8122 -81617.6213 594.1333 0.0000 0.0000 24448.4837 -37407.0737 310.6945 -61855.5574 -37218.8236 309.1887 -134.6670 -98.5490 348418.9923 7.7485 7.0420 PRESSURE: 40134500 168.275 171.773 135.251 171.773 -113.444 105.508 135.251 105.508 327.595 GPRESSURE: 40134500 58.1191 156.497 181.515 224.827 56.8625 74.4624 102.167 206.375 279.151 PRESSAVG: 40134500 59.5597 21.5988 66.3961 21.5988 -129.498 20.0668 66.3961 20.0668 -15.2282 GPRESSAVG: 40134500 59.3428 24.1734 63.5412 20.8919 -129.261 20.7799 66.1487 19.5244 -15.076 TIMING: 40134500 CPU: 14043, 0.00972478/step Wall: 14043, 0.00972478/step, 26.65 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40134500 1890.4796 10571.4671 6878.3265 81.7975 -81499.2391 495.5325 0.0000 0.0000 24438.9001 -37142.7358 310.5727 -61581.6359 -36954.6654 308.7194 127.4753 131.3775 349517.8340 -28.3888 -28.3315 WRITING COORDINATES TO DCD FILE AT STEP 40135000 WRITING COORDINATES TO RESTART FILE AT STEP 40135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40135000 -223.771 131.415 253.587 131.415 -232.542 142.803 253.587 142.803 -139.892 GPRESSURE: 40135000 -206.448 20.5498 295.356 48.7451 -122.097 -29.1508 223.272 46.6332 -247.151 PRESSAVG: 40135000 35.3812 -17.1615 55.8711 -17.1615 10.0337 -0.0367004 55.8711 -0.0367004 -6.43213 GPRESSAVG: 40135000 34.5921 -18.6909 54.9093 -17.8472 10.8638 0.378583 56.2753 -0.973464 -8.83254 TIMING: 40135000 CPU: 14047.9, 0.0096889/step Wall: 14047.9, 0.0096889/step, 26.5503 hours remaining, 3890.511719 MB of memory 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 1889.9635 10508.8595 6937.8438 84.4158 -81206.4885 279.9535 0.0000 0.0000 24451.2552 -37054.1972 310.7297 -61505.4524 -36880.0464 310.8984 -198.7351 -191.8989 348872.5741 12.9943 12.2078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40135000 WRITING VELOCITIES TO RESTART FILE AT STEP 40135000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14053 LDB: ============== END OF LOAD BALANCING =============== 14053 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14053 LDB: ============= START OF LOAD BALANCING ============== 14053.4 LDB: Largest compute 2465 load 0.042119 is 12.7% of average load 0.332169 LDB: Average compute 0.012510 is 3.8% of average load 0.332169 LDB: TIME 14053.4 LOAD: AVG 0.332169 MAX 0.363169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14053.4 LOAD: AVG 0.332169 MAX 0.363169 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14053.4 LOAD: AVG 0.332169 MAX 0.351349 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14053.4 LDB: =============== DONE WITH MIGRATION ================ 14053.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40135500 324.916 216.237 -524.328 216.237 -236.9 -231.514 -524.328 -231.514 -134.613 GPRESSURE: 40135500 309.95 191.228 -562.753 188.721 -191.999 -196.959 -218.586 -86.3398 -97.5824 PRESSAVG: 40135500 21.4954 36.9664 89.1058 36.9664 26.6339 -32.4778 89.1058 -32.4778 -6.94489 GPRESSAVG: 40135500 21.1279 36.3312 89.5439 36.2892 26.2285 -33.8948 89.2099 -34.3527 -7.58864 TIMING: 40135500 CPU: 14052.7, 0.00975892/step Wall: 14052.7, 0.00975891/step, 26.7408 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40135500 1891.1384 10433.0804 6927.3102 77.3129 -81357.9775 383.3716 0.0000 0.0000 24364.7936 -37280.9705 309.6310 -61645.7640 -37097.8965 310.8599 -15.5321 6.7896 349296.7263 13.7281 13.2559 PRESSURE: 40136000 -95.5918 -137.075 -41.652 -137.075 -637.648 -32.655 -41.652 -32.655 -496.072 GPRESSURE: 40136000 -135.074 -30.6498 -57.9897 -151.921 -576.717 -136.75 43.6932 -33.0943 -472.096 PRESSAVG: 40136000 10.7088 51.1906 79.074 51.1906 -29.1943 12.403 79.074 12.403 14.836 GPRESSAVG: 40136000 10.4202 52.2825 78.4631 52.678 -29.398 11.053 78.145 13.7464 14.9949 TIMING: 40136000 CPU: 14057.6, 0.00973681/step Wall: 14057.6, 0.00973681/step, 26.6789 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40136000 1978.3080 10541.6544 6895.9881 88.9657 -81597.7178 545.3037 0.0000 0.0000 24610.4211 -36937.0769 312.7524 -61547.4979 -36752.0978 310.2734 -409.7708 -394.6289 349789.8799 -1.2165 -1.3277 PRESSURE: 40136500 -191.269 151.9 -95.2681 151.9 181.022 -392.324 -95.2681 -392.324 -331.562 GPRESSURE: 40136500 -71.1176 208.552 1.47086 58.0721 191.519 -317.008 -356.048 -335.642 -312.782 PRESSAVG: 40136500 0.546617 30.9542 15.2841 30.9542 46.5421 6.70415 15.2841 6.70415 -7.94007 GPRESSAVG: 40136500 0.539284 28.4692 14.8833 31.9683 45.3907 7.31365 14.3903 4.56211 -8.67308 TIMING: 40136500 CPU: 14062.4, 0.00964142/step Wall: 14062.4, 0.00964142/step, 26.4162 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40136500 1939.1706 10384.4214 6878.4631 85.0715 -81498.6688 690.5022 0.0000 0.0000 24320.2971 -37200.7428 309.0655 -61521.0399 -37015.1772 310.5684 -113.9362 -64.1267 350213.4092 13.0495 12.4190 LDB: ============= START OF LOAD BALANCING ============== 14068.5 LDB: ============== END OF LOAD BALANCING =============== 14068.5 LDB: =============== DONE WITH MIGRATION ================ 14068.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14068.9 LDB: Largest compute 2528 load 0.042345 is 12.8% of average load 0.331361 LDB: Average compute 0.012475 is 3.8% of average load 0.331361 LDB: TIME 14068.9 LOAD: AVG 0.331361 MAX 0.355458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14068.9 LOAD: AVG 0.331361 MAX 0.355458 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14068.9 LOAD: AVG 0.331361 MAX 0.350938 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14068.9 LDB: =============== DONE WITH MIGRATION ================ 14068.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40137000 -27.9653 175.257 253.892 175.257 4.28806 -357.417 253.892 -357.417 -145.794 GPRESSURE: 40137000 -65.9397 160.365 121.202 241.986 147.07 -355.212 129.743 -287.956 -203.773 PRESSAVG: 40137000 -15.7261 74.5267 16.0501 74.5267 3.38639 -0.819254 16.0501 -0.819254 -5.32376 GPRESSAVG: 40137000 -17.7678 74.6992 16.4042 74.4067 1.63492 -1.62522 15.7748 -0.373442 -4.53151 TIMING: 40137000 CPU: 14067.3, 0.00976011/step Wall: 14067.3, 0.00976011/step, 26.74 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40137000 1885.8027 10393.7484 6867.5616 87.7162 -81199.3172 530.8572 0.0000 0.0000 24447.9974 -36985.6337 310.6883 -61433.6311 -36808.6215 310.5287 -56.4905 -40.8806 350560.4972 -5.8878 -6.8881 PRESSURE: 40137500 -261.695 -168.208 -199.778 -168.208 -435.444 122.926 -199.778 122.926 59.8431 GPRESSURE: 40137500 -300.449 -210.238 -279.064 -35.1854 -287.719 -45.2297 -157.191 14.9169 -7.98159 PRESSAVG: 40137500 15.0311 8.68691 -27.0452 8.68691 -40.4915 -15.1777 -27.0452 -15.1777 21.8446 GPRESSAVG: 40137500 14.3089 7.70351 -24.9028 7.19315 -39.8671 -14.8378 -27.5911 -14.623 21.9067 TIMING: 40137500 CPU: 14072.2, 0.00975998/step Wall: 14072.2, 0.00975997/step, 26.7383 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40137500 1897.7937 10564.4874 6881.0580 94.5214 -81058.9811 323.9730 0.0000 0.0000 24688.7131 -36608.4345 313.7474 -61297.1477 -36430.6409 311.3820 -212.4320 -198.7167 349881.9386 -1.2053 -1.2172 PRESSURE: 40138000 317.258 137.344 39.2203 137.344 -68.6098 139.416 39.2203 139.416 114.981 GPRESSURE: 40138000 457.398 104.633 -107.492 36.6138 -41.917 201.553 -67.7291 166.665 78.7913 PRESSAVG: 40138000 66.9048 37.0769 -17.4274 37.0769 -51.6525 -25.5892 -17.4274 -25.5892 -6.02144 GPRESSAVG: 40138000 66.65 33.2843 -18.0774 37.9122 -53.51 -26.8151 -18.2194 -25.5426 -5.59474 TIMING: 40138000 CPU: 14077.1, 0.00976963/step Wall: 14077.1, 0.00976963/step, 26.7634 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40138000 1898.9007 10570.5134 6886.7082 89.9497 -81329.2009 576.8682 0.0000 0.0000 24452.5518 -36853.7089 310.7462 -61306.2607 -36673.5045 312.5659 121.2098 164.7576 349825.4619 3.0770 2.5151 PRESSURE: 40138500 -407.876 -20.6844 -112.088 -20.6844 -70.3276 -174.898 -112.088 -174.898 -360.717 GPRESSURE: 40138500 -394.716 125.404 -20.0065 -150.496 -33.8049 -214.56 -25.4447 -186.839 -357.489 PRESSAVG: 40138500 24.7352 46.6221 8.90659 46.6221 8.28007 -21.25 8.90659 -21.25 31.3834 GPRESSAVG: 40138500 24.597 49.0223 8.30389 46.462 9.76454 -20.7287 8.6004 -21.9753 30.6614 TIMING: 40138500 CPU: 14082, 0.00975755/step Wall: 14082, 0.00975755/step, 26.7289 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40138500 1939.1375 10516.5749 6919.5842 90.1345 -81327.7494 545.7799 0.0000 0.0000 24299.0708 -37017.4678 308.7958 -61316.5386 -36835.5181 311.7250 -279.6404 -262.0033 351141.2494 21.4662 21.6743 LDB: ============= START OF LOAD BALANCING ============== 14084.1 LDB: ============== END OF LOAD BALANCING =============== 14084.1 LDB: =============== DONE WITH MIGRATION ================ 14084.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14084.5 LDB: Largest compute 2528 load 0.045066 is 13.6% of average load 0.330578 LDB: Average compute 0.012463 is 3.8% of average load 0.330578 LDB: TIME 14084.5 LOAD: AVG 0.330578 MAX 0.356328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14084.5 LOAD: AVG 0.330578 MAX 0.356328 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14084.5 LOAD: AVG 0.330578 MAX 0.34982 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14084.5 LDB: =============== DONE WITH MIGRATION ================ 14084.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40139000 605.207 -402.788 -200.004 -402.788 -85.8133 -24.4613 -200.004 -24.4613 141.099 GPRESSURE: 40139000 516.72 -331.967 -250.252 -280.27 15.5924 64.9973 122.89 -121.379 174.276 PRESSAVG: 40139000 17.6595 20.0528 -40.9976 20.0528 -89.1827 -18.8584 -40.9976 -18.8584 -7.30598 GPRESSAVG: 40139000 19.8188 20.0775 -39.9055 19.2061 -86.954 -18.5455 -41.1656 -17.0295 -5.94661 TIMING: 40139000 CPU: 14086.8, 0.00968585/step Wall: 14086.8, 0.00968585/step, 26.5312 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40139000 1887.5095 10463.9878 6936.8095 89.7468 -81600.9236 692.3433 0.0000 0.0000 24341.8409 -37188.6858 309.3393 -61530.5268 -37020.5752 309.9835 220.1643 235.5293 349592.3626 -26.2764 -24.3606 PRESSURE: 40139500 -70.5423 33.8868 -39.6359 33.8868 -203.605 -22.459 -39.6359 -22.459 -82.9957 GPRESSURE: 40139500 84.7509 -265.281 31.8622 31.852 -268.516 13.2223 -14.8154 -186.894 -89.1069 PRESSAVG: 40139500 -15.7543 7.88231 -2.57244 7.88231 31.5321 4.13046 -2.57244 4.13046 -23.8333 GPRESSAVG: 40139500 -14.7557 5.13904 -4.03236 6.59991 32.0304 4.98012 -3.36246 2.57034 -24.5657 TIMING: 40139500 CPU: 14091.7, 0.00974825/step Wall: 14091.7, 0.00974825/step, 26.7007 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40139500 1977.2143 10590.3720 6873.3868 74.1072 -81590.6204 604.2523 0.0000 0.0000 24416.1013 -37055.1865 310.2830 -61471.2878 -36887.1429 310.5926 -119.0475 -90.9573 349152.6207 -2.6852 -2.4303 WRITING COORDINATES TO DCD FILE AT STEP 40140000 WRITING COORDINATES TO RESTART FILE AT STEP 40140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40140000 5.57591 -51.5166 -221.772 -51.5166 267.165 272.507 -221.772 272.507 -166.789 GPRESSURE: 40140000 208.546 -142.757 -331.15 75.4368 285.318 280.331 -119.743 255.906 -297.036 PRESSAVG: 40140000 38.8347 11.602 -34.0485 11.602 -35.2216 -19.2549 -34.0485 -19.2549 -11.896 GPRESSAVG: 40140000 38.17 11.1601 -33.7653 12.9228 -35.2439 -18.2351 -33.4814 -16.3906 -11.9649 TIMING: 40140000 CPU: 14096.5, 0.00972221/step Wall: 14096.5, 0.00972221/step, 26.628 hours remaining, 3890.511719 MB of memory 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 1953.1064 10422.0096 6917.0207 86.7110 -81410.5838 567.6189 0.0000 0.0000 24509.1426 -36954.9746 311.4654 -61464.1172 -36767.9162 311.0120 35.3174 65.6092 349061.4020 -2.7610 -3.0129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40140000 WRITING VELOCITIES TO RESTART FILE AT STEP 40140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14099.8 LDB: ============== END OF LOAD BALANCING =============== 14099.8 LDB: =============== DONE WITH MIGRATION ================ 14099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14100.1 LDB: Largest compute 2463 load 0.044019 is 13.3% of average load 0.331704 LDB: Average compute 0.012500 is 3.8% of average load 0.331704 LDB: TIME 14100.1 LOAD: AVG 0.331704 MAX 0.357303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14100.1 LOAD: AVG 0.331704 MAX 0.357303 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14100.1 LOAD: AVG 0.331704 MAX 0.351215 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14100.2 LDB: =============== DONE WITH MIGRATION ================ 14100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40140500 18.7912 87.9912 -54.7528 87.9912 -186.498 -127.778 -54.7528 -127.778 259.473 GPRESSURE: 40140500 39.2489 -81.7895 -68.2361 -79.9995 -80.0563 -65.4909 12.0639 -128.435 235.33 PRESSAVG: 40140500 22.3999 -2.3598 1.65331 -2.3598 -33.278 15.0638 1.65331 15.0638 1.75493 GPRESSAVG: 40140500 23.5346 0.156219 0.96436 -2.44681 -33.9985 14.3005 0.457262 13.6193 2.96627 TIMING: 40140500 CPU: 14101.5, 0.00985762/step Wall: 14101.5, 0.00985762/step, 26.9975 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40140500 1908.5584 10536.7471 6872.1634 90.8532 -81434.6049 589.7102 0.0000 0.0000 24484.7334 -36951.8392 311.1552 -61436.5726 -36773.7788 310.6759 30.5888 64.8408 350654.2551 -3.0410 -2.4992 PRESSURE: 40141000 36.9002 -284.13 -84.1143 -284.13 -285.005 -149.44 -84.1143 -149.44 356.733 GPRESSURE: 40141000 166.496 -229.109 -91.6895 -54.3164 -187.755 -138.071 -6.45845 -60.737 240.675 PRESSAVG: 40141000 -35.0437 43.2953 -10.3568 43.2953 -13.0366 3.27329 -10.3568 3.27329 1.92125 GPRESSAVG: 40141000 -35.5557 42.5692 -11.7423 41.8528 -13.1924 3.55313 -9.54725 3.61304 1.41924 TIMING: 40141000 CPU: 14106.3, 0.00967023/step Wall: 14106.3, 0.00967023/step, 26.483 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40141000 1910.3466 10437.3007 6899.1726 77.0254 -81609.8070 749.9743 0.0000 0.0000 24377.3099 -37158.6776 309.7900 -61535.9875 -36984.6069 310.2454 36.2095 73.1388 350785.2390 -15.3863 -15.7763 PRESSURE: 40141500 -66.0041 236.079 -206.617 236.079 -179.083 -140.691 -206.617 -140.691 -325.757 GPRESSURE: 40141500 -68.7698 190.907 -359.022 380.39 -115.631 -35.3491 -91.7803 -136.44 -303.36 PRESSAVG: 40141500 -23.8305 36.7889 -8.70675 36.7889 -25.619 6.72839 -8.70675 6.72839 13.4509 GPRESSAVG: 40141500 -22.9694 37.0383 -8.01444 36.8954 -24.7545 6.11989 -9.75224 7.19257 11.158 TIMING: 40141500 CPU: 14111.1, 0.00969371/step Wall: 14111.1, 0.00969371/step, 26.546 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40141500 1888.2517 10458.3159 6889.2975 98.5332 -81787.4298 820.4253 0.0000 0.0000 24619.1601 -37013.4460 312.8635 -61632.6062 -36831.8990 310.2297 -190.2811 -162.5869 351122.4357 -11.9995 -12.1886 LDB: ============= START OF LOAD BALANCING ============== 14115.3 LDB: ============== END OF LOAD BALANCING =============== 14115.3 LDB: =============== DONE WITH MIGRATION ================ 14115.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14115.7 LDB: Largest compute 2463 load 0.043253 is 13.1% of average load 0.329733 LDB: Average compute 0.012478 is 3.8% of average load 0.329733 LDB: TIME 14115.7 LOAD: AVG 0.329733 MAX 0.356953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14115.7 LOAD: AVG 0.329733 MAX 0.356953 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14115.7 LOAD: AVG 0.329733 MAX 0.349202 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14115.7 LDB: =============== DONE WITH MIGRATION ================ 14115.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40142000 -391.082 -155.451 -309.821 -155.451 -190.873 -62.7296 -309.821 -62.7296 -425.497 GPRESSURE: 40142000 -465.071 -336.234 -288.528 -209.964 -110.051 -65.7086 -274.108 249.267 -357.709 PRESSAVG: 40142000 -47.744 32.3936 -1.19988 32.3936 67.213 77.6657 -1.19988 77.6657 27.1902 GPRESSAVG: 40142000 -46.9347 31.2087 0.604402 32.7603 66.31 77.0607 0.0123484 77.3386 30.8004 TIMING: 40142000 CPU: 14116, 0.00974245/step Wall: 14116, 0.00974245/step, 26.6781 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40142000 1940.2070 10427.6326 6940.2343 89.3793 -81331.6590 429.6452 0.0000 0.0000 24625.6232 -36878.9373 312.9456 -61504.5605 -36699.2134 309.7035 -335.8174 -310.9438 350866.8767 15.5531 16.7252 PRESSURE: 40142500 3.95908 196.157 -212.025 196.157 -22.3622 136.913 -212.025 136.913 -159.851 GPRESSURE: 40142500 -52.3567 247.508 -142.129 269.163 174.393 -21.7519 -143.362 124.793 -236.266 PRESSAVG: 40142500 43.644 46.266 10.9236 46.266 -28.008 44.7485 10.9236 44.7485 -9.16246 GPRESSAVG: 40142500 41.7536 47.569 9.41466 45.0268 -27.428 47.6158 13.5334 42.5012 -10.0755 TIMING: 40142500 CPU: 14120.8, 0.00961698/step Wall: 14120.8, 0.00961698/step, 26.3332 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40142500 1936.9352 10434.9275 6937.9424 97.3749 -81179.5428 368.1674 0.0000 0.0000 24467.1607 -36937.0348 310.9319 -61404.1955 -36756.1904 311.7397 -59.4181 -38.0765 349138.4120 2.1578 1.4167 PRESSURE: 40143000 212.363 -40.7656 -11.9557 -40.7656 -330.369 240.567 -11.9557 240.567 348.093 GPRESSURE: 40143000 145.992 -76.8495 84.4369 92.8819 -151.145 293.07 -40.1099 157.783 334.187 PRESSAVG: 40143000 14.1314 51.0046 -53.4685 51.0046 -99.5162 7.37035 -53.4685 7.37035 -30.8077 GPRESSAVG: 40143000 15.0713 50.9146 -53.254 49.2481 -96.4939 7.77409 -55.1867 6.94029 -30.3739 TIMING: 40143000 CPU: 14125.7, 0.00969821/step Wall: 14125.7, 0.00969821/step, 26.5542 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40143000 1888.5966 10617.2681 6935.8606 91.2941 -81669.8932 697.0093 0.0000 0.0000 24494.0154 -36945.8491 311.2731 -61439.8645 -36769.5176 311.3667 76.6956 109.6780 350206.8528 -38.7308 -37.2655 LDB: ============= START OF LOAD BALANCING ============== 14130.7 LDB: ============== END OF LOAD BALANCING =============== 14130.7 LDB: =============== DONE WITH MIGRATION ================ 14130.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14131.1 LDB: Largest compute 119 load 0.039818 is 12.0% of average load 0.332855 LDB: Average compute 0.012530 is 3.8% of average load 0.332855 LDB: TIME 14131.1 LOAD: AVG 0.332855 MAX 0.365864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14131.1 LOAD: AVG 0.332855 MAX 0.365864 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14131.1 LOAD: AVG 0.332855 MAX 0.351426 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14131.1 LDB: =============== DONE WITH MIGRATION ================ 14131.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40143500 -227.105 255.491 -57.4152 255.491 577.758 292.972 -57.4152 292.972 24.188 GPRESSURE: 40143500 -197.137 172.697 8.01344 335.429 448.332 369.88 -200.149 301.057 142.169 PRESSAVG: 40143500 -16.8478 62.4362 -64.1961 62.4362 -13.8523 47.3533 -64.1961 47.3533 13.4644 GPRESSAVG: 40143500 -14.0906 62.6541 -63.1886 64.137 -15.211 46.7533 -63.3776 49.5739 13.4756 TIMING: 40143500 CPU: 14130.5, 0.00965607/step Wall: 14130.5, 0.00965607/step, 26.4375 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40143500 1955.6625 10508.0206 6956.5654 107.0598 -81436.6451 615.5454 0.0000 0.0000 24423.6312 -36870.1601 310.3787 -61293.7912 -36701.5616 311.6397 124.9468 131.1216 348260.4124 -5.7452 -5.2753 PRESSURE: 40144000 -253.248 125.657 -259.649 125.657 -65.3327 -418.072 -259.649 -418.072 36.4187 GPRESSURE: 40144000 -163.445 175.067 -280.869 -161.284 -53.8721 -418.445 -238.894 -619.363 87.2887 PRESSAVG: 40144000 -103.212 114.083 -23.449 114.083 62.3486 -9.03434 -23.449 -9.03434 -20.043 GPRESSAVG: 40144000 -101.388 113.033 -24.2384 115.322 63.1225 -8.09548 -22.0891 -9.98847 -20.6837 TIMING: 40144000 CPU: 14135.3, 0.009685/step Wall: 14135.3, 0.009685/step, 26.5154 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40144000 1952.6102 10504.8203 6976.1608 107.6149 -81328.8369 523.9811 0.0000 0.0000 24556.3049 -36707.3448 312.0647 -61263.6496 -36530.4072 311.3545 -94.0541 -43.3427 350712.8295 -20.3021 -19.6496 PRESSURE: 40144500 261.966 -29.6156 -197.806 -29.6156 224.072 -21.7085 -197.806 -21.7085 79.3516 GPRESSURE: 40144500 351.575 86.0971 -189.236 -226.693 248.538 -17.7206 -163.326 148.559 40.7879 PRESSAVG: 40144500 -0.820929 23.8148 0.491141 23.8148 -14.66 17.1565 0.491141 17.1565 -0.0665497 GPRESSAVG: 40144500 -1.59702 23.9449 1.28113 23.1909 -13.8554 16.4845 -1.36202 20.1048 0.658871 TIMING: 40144500 CPU: 14140.2, 0.00970515/step Wall: 14140.2, 0.00970515/step, 26.5692 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40144500 1916.7470 10436.0780 6913.4003 97.5748 -81666.3454 903.4216 0.0000 0.0000 24467.5755 -36931.5481 310.9371 -61399.1237 -36761.2154 310.9546 188.4634 213.6335 349124.6497 -5.1825 -4.9312 LDB: ============= START OF LOAD BALANCING ============== 14146.3 LDB: ============== END OF LOAD BALANCING =============== 14146.3 LDB: =============== DONE WITH MIGRATION ================ 14146.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14146.7 LDB: Largest compute 2503 load 0.042507 is 12.8% of average load 0.331121 LDB: Average compute 0.012482 is 3.8% of average load 0.331121 LDB: TIME 14146.7 LOAD: AVG 0.331121 MAX 0.358219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14146.7 LOAD: AVG 0.331121 MAX 0.358219 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14146.7 LOAD: AVG 0.331121 MAX 0.349353 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14146.7 LDB: =============== DONE WITH MIGRATION ================ 14146.7 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 192.633 284.076 -96.7309 284.076 199.584 -252.535 -96.7309 -252.535 281.669 GPRESSURE: 40145000 109.436 119.511 -96.5494 95.4552 286.703 -334.455 63.0456 -198.28 340.038 PRESSAVG: 40145000 -7.53696 36.3403 -53.8479 36.3403 3.12478 18.0725 -53.8479 18.0725 -38.5528 GPRESSAVG: 40145000 -6.62704 34.6294 -53.7768 38.3788 2.81806 19.8183 -52.9751 16.18 -37.1658 TIMING: 40145000 CPU: 14145.1, 0.00978853/step Wall: 14145.1, 0.00978853/step, 26.7961 hours remaining, 3890.511719 MB of memory 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 1911.7896 10549.0543 6947.1747 95.6474 -81036.3352 360.3368 0.0000 0.0000 24362.2504 -36810.0820 309.5986 -61172.3324 -36640.0538 311.0044 224.6285 245.3923 349843.9544 -14.3217 -13.6582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40145000 PRESSURE: 40145500 119.002 -19.5457 111.332 -19.5457 -59.8518 174.321 111.332 174.321 580.243 GPRESSURE: 40145500 219.361 -45.0033 127.441 -114.058 -80.609 181.809 173.753 138.018 497.499 PRESSAVG: 40145500 30.8636 17.1578 -4.50672 17.1578 -20.7392 -62.1954 -4.50672 -62.1954 -7.20241 GPRESSAVG: 40145500 29.6609 19.5585 -4.12321 18.561 -22.21 -62.5865 -3.8673 -60.6608 -5.74355 TIMING: 40145500 CPU: 14149.9, 0.00970262/step Wall: 14149.9, 0.00970263/step, 26.5596 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40145500 1840.7048 10405.0705 6959.6942 99.2074 -81266.3650 532.3672 0.0000 0.0000 24467.5622 -36961.7587 310.9370 -61429.3209 -36788.7214 310.4976 213.1311 212.0836 351100.9690 0.9740 0.5691 PRESSURE: 40146000 -77.0084 -36.3773 -25.8799 -36.3773 -176.642 -216.033 -25.8799 -216.033 280.09 GPRESSURE: 40146000 -2.63744 45.8519 -169.058 107.147 -198.024 -154.963 -107.911 -179.28 286.509 PRESSAVG: 40146000 58.0306 55.0742 -40.6144 55.0742 -65.0232 3.52019 -40.6144 3.52019 -19.8773 GPRESSAVG: 40146000 57.922 53.5793 -40.7222 53.9581 -65.0289 3.50617 -39.1858 2.88182 -20.6492 TIMING: 40146000 CPU: 14154.8, 0.00962496/step Wall: 14154.8, 0.00962496/step, 26.3457 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40146000 1876.0814 10419.5738 6938.0895 86.5973 -81229.0095 569.2090 0.0000 0.0000 24520.5116 -36818.9469 311.6099 -61339.4585 -36639.0863 310.7345 8.8132 28.6158 351021.5982 -8.9566 -9.2520 PRESSURE: 40146500 198.167 -246.009 54.5176 -246.009 272.769 25.1603 54.5176 25.1603 74.476 GPRESSURE: 40146500 349.402 -275.492 189.851 -239.608 205.25 21.6392 -141.827 -120.731 82.0551 PRESSAVG: 40146500 77.7988 29.5462 -50.1126 29.5462 -67.8128 -43.5011 -50.1126 -43.5011 -18.7468 GPRESSAVG: 40146500 76.1393 29.4727 -48.7682 29.43 -66.7259 -41.9319 -49.9891 -44.6577 -18.5046 TIMING: 40146500 CPU: 14159.6, 0.0096242/step Wall: 14159.6, 0.0096242/step, 26.3422 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40146500 1886.5973 10382.3524 6971.6993 93.3927 -81236.0112 614.2166 0.0000 0.0000 24248.9426 -37038.8104 308.1587 -61287.7530 -36867.4912 309.4971 181.8039 212.2359 351570.4993 -2.9203 -3.0304 LDB: ============= START OF LOAD BALANCING ============== 14161.8 LDB: ============== END OF LOAD BALANCING =============== 14161.8 LDB: =============== DONE WITH MIGRATION ================ 14161.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14162.1 LDB: Largest compute 2527 load 0.043844 is 13.3% of average load 0.329151 LDB: Average compute 0.012458 is 3.8% of average load 0.329151 LDB: TIME 14162.2 LOAD: AVG 0.329151 MAX 0.362511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14162.2 LOAD: AVG 0.329151 MAX 0.362511 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14162.2 LOAD: AVG 0.329151 MAX 0.34715 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14162.2 LDB: =============== DONE WITH MIGRATION ================ 14162.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40147000 -273.609 75.7201 -359.776 75.7201 415.321 -115.443 -359.776 -115.443 79.5246 GPRESSURE: 40147000 -204.046 265.71 -310.226 63.6867 559.965 -116.802 -387.938 -86.8142 -34.7937 PRESSAVG: 40147000 12.6228 73.6744 -111.706 73.6744 19.4702 -32.713 -111.706 -32.713 -7.16998 GPRESSAVG: 40147000 13.1758 74.3739 -111.553 73.1554 18.306 -32.0953 -109.665 -32.7492 -6.20196 TIMING: 40147000 CPU: 14164.4, 0.00960684/step Wall: 14164.4, 0.00960684/step, 26.2934 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40147000 1884.9093 10483.4520 6933.5154 86.9102 -81503.1968 753.2514 0.0000 0.0000 24492.6086 -36868.5499 311.2553 -61361.1585 -36697.3668 310.5801 73.7456 107.0417 350115.0618 8.3077 8.4266 PRESSURE: 40147500 350.161 102.946 -384.66 102.946 -270.202 -260.515 -384.66 -260.515 84.2473 GPRESSURE: 40147500 341.987 181.325 -279.841 154.462 -208.14 -224.064 -338.649 -96.8295 42.0093 PRESSAVG: 40147500 -13.6673 12.1614 -92.5764 12.1614 -37.1422 12.2772 -92.5764 12.2772 0.114144 GPRESSAVG: 40147500 -13.6884 13.8773 -91.2961 13.3733 -36.4895 10.7909 -94.188 12.3345 -0.435631 TIMING: 40147500 CPU: 14169.2, 0.00967762/step Wall: 14169.2, 0.00967762/step, 26.4858 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40147500 1919.6858 10393.0187 6898.8240 86.5273 -81275.9686 577.6781 0.0000 0.0000 24241.6407 -37158.5940 308.0659 -61400.2347 -36995.2382 310.2607 54.7353 58.6186 351023.9907 -16.8984 -16.8712 PRESSURE: 40148000 -495.313 -133.564 -117.741 -133.564 -163.9 35.9867 -117.741 35.9867 187.406 GPRESSURE: 40148000 -534.986 -91.5836 -132.38 -7.62864 -7.34895 -9.45839 0.263819 104.661 201.207 PRESSAVG: 40148000 15.9311 17.0835 -10.6338 17.0835 -20.5006 4.10063 -10.6338 4.10063 20.2488 GPRESSAVG: 40148000 15.3442 16.5952 -14.1124 18.6877 -20.6542 5.22081 -10.3642 1.88212 19.5612 TIMING: 40148000 CPU: 14174.1, 0.00969182/step Wall: 14174.1, 0.00969182/step, 26.5233 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40148000 1881.7956 10373.5980 6953.4291 87.7809 -81207.0653 458.2918 0.0000 0.0000 24371.7542 -37080.4156 309.7194 -61452.1698 -36899.4147 309.8991 -157.2691 -113.7090 350011.5307 5.2264 4.7504 LDB: ============= START OF LOAD BALANCING ============== 14177.2 LDB: ============== END OF LOAD BALANCING =============== 14177.2 LDB: =============== DONE WITH MIGRATION ================ 14177.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14177.6 LDB: Largest compute 2528 load 0.043139 is 13.1% of average load 0.330327 LDB: Average compute 0.012458 is 3.8% of average load 0.330327 LDB: TIME 14177.6 LOAD: AVG 0.330327 MAX 0.358454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14177.6 LOAD: AVG 0.330327 MAX 0.358454 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14177.6 LOAD: AVG 0.330327 MAX 0.349741 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14177.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14177.6 PRESSURE: 40148500 -155.496 237.804 -360.194 237.804 174.316 226.466 -360.194 226.466 -220.707 GPRESSURE: 40148500 -161.73 134.487 -320.465 154.415 268.16 147.118 -535.226 168.87 -227.131 PRESSAVG: 40148500 75.4584 1.6553 -23.161 1.6553 -54.2238 -79.279 -23.161 -79.279 3.10679 GPRESSAVG: 40148500 76.9328 0.786118 -23.0595 2.5507 -55.9053 -81.7872 -24.3042 -81.671 1.80631 TIMING: 40148500 CPU: 14178.9, 0.00964291/step Wall: 14178.9, 0.0096429/step, 26.3881 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40148500 1924.1785 10602.4322 6866.9617 90.6448 -81446.9806 589.8735 0.0000 0.0000 24354.1566 -37018.7332 309.4958 -61372.8899 -36844.9624 310.4182 -67.2956 -40.2338 349834.7669 8.1138 7.6113 PRESSURE: 40149000 -306.351 -124.36 99.3731 -124.36 161.853 -27.0237 99.3731 -27.0237 178.596 GPRESSURE: 40149000 -393.173 -258.016 105.065 -308.58 185.299 18.0208 113.059 -69.5131 276.071 PRESSAVG: 40149000 17.2611 24.4146 -130.095 24.4146 -18.3485 -14.486 -130.095 -14.486 -49.5892 GPRESSAVG: 40149000 17.8401 24.4548 -128.602 23.3634 -18.0007 -15.2741 -129.405 -15.9381 -51.4258 TIMING: 40149000 CPU: 14183.7, 0.0097285/step Wall: 14183.7, 0.0097285/step, 26.621 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40149000 1892.2250 10483.6018 6916.4689 97.5952 -81362.7252 492.6298 0.0000 0.0000 24441.5201 -37038.6844 310.6060 -61480.2045 -36867.0115 310.0307 11.3663 22.7324 350066.4563 -16.8922 -17.1955 PRESSURE: 40149500 -215.496 39.9476 -53.4811 39.9476 -207.547 103.45 -53.4811 103.45 -171.68 GPRESSURE: 40149500 -138.533 208.77 -65.4548 42.3052 -176.784 -8.96291 -64.6737 190.334 -170.907 PRESSAVG: 40149500 24.8821 25.1455 -70.3167 25.1455 -37.7306 -14.5332 -70.3167 -14.5332 16.1414 GPRESSAVG: 40149500 25.0789 25.3959 -70.8662 25.1159 -38.0125 -16.0504 -71.3318 -16.2107 15.9988 TIMING: 40149500 CPU: 14188.6, 0.00965757/step Wall: 14188.6, 0.00965757/step, 26.4255 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40149500 1858.8421 10385.3499 6940.8781 86.2329 -80920.2601 239.2162 0.0000 0.0000 24633.9620 -36775.7789 313.0516 -61409.7409 -36591.8288 311.0121 -198.2410 -162.0748 350068.0156 1.0977 1.0217 LDB: ============= START OF LOAD BALANCING ============== 14192.7 LDB: ============== END OF LOAD BALANCING =============== 14192.7 LDB: =============== DONE WITH MIGRATION ================ 14192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14193.1 LDB: Largest compute 188 load 0.042145 is 12.7% of average load 0.332116 LDB: Average compute 0.012491 is 3.8% of average load 0.332116 LDB: TIME 14193.1 LOAD: AVG 0.332116 MAX 0.360963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14193.1 LOAD: AVG 0.332116 MAX 0.360963 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14193.1 LOAD: AVG 0.332116 MAX 0.350433 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14193.1 LDB: =============== DONE WITH MIGRATION ================ 14193.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40150000 810.617 3.648 -300.671 3.648 91.5553 -117.935 -300.671 -117.935 561.69 GPRESSURE: 40150000 833.406 -30.1067 -122.693 -211.312 72.1442 -207.307 -278.51 -22.1005 548.783 PRESSAVG: 40150000 107.241 54.5946 -15.8912 54.5946 -140.968 -56.4489 -15.8912 -56.4489 26.4238 GPRESSAVG: 40150000 107.482 52.4803 -16.6803 54.4781 -139.679 -54.2161 -14.4921 -56.5419 26.0563 TIMING: 40150000 CPU: 14193.4, 0.00972525/step Wall: 14193.4, 0.00972525/step, 26.6094 hours remaining, 3890.511719 MB of memory 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 1918.4814 10572.8179 6899.1311 92.8614 -81608.6447 819.1991 0.0000 0.0000 24555.4863 -36750.6676 312.0543 -61306.1539 -36573.3513 311.9089 487.9540 484.7777 349477.2999 -2.4346 -2.0469 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 21.2044 133.492 21.1094 133.492 -589.839 -166.085 21.1094 -166.085 315.849 GPRESSURE: 40150500 -142.989 182.025 142.869 209.045 -377.053 -136.889 97.9406 38.4789 304.254 PRESSAVG: 40150500 22.8485 40.3437 -15.7573 40.3437 26.2746 -15.2151 -15.7573 -15.2151 -4.17044 GPRESSAVG: 40150500 21.7539 40.1349 -14.1632 41.5982 25.7744 -13.9115 -16.4683 -14.9957 -4.42006 TIMING: 40150500 CPU: 14198.3, 0.00971632/step Wall: 14198.3, 0.00971631/step, 26.5836 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40150500 1889.3708 10453.4297 6875.3889 73.1749 -81148.6613 581.9698 0.0000 0.0000 24396.3556 -36878.9717 310.0321 -61275.3273 -36692.1571 311.6570 -84.2618 -71.9294 349215.4308 14.9842 14.3694 PRESSURE: 40151000 -596.546 -115.811 -181.626 -115.811 -108.707 64.2622 -181.626 64.2622 -50.6241 GPRESSURE: 40151000 -561.517 74.25 -149.118 -294.866 -166.401 -131.588 -328.629 14.2725 55.989 PRESSAVG: 40151000 59.0939 73.043 -15.6917 73.043 -102.274 -34.6364 -15.6917 -34.6364 -1.75311 GPRESSAVG: 40151000 59.1854 74.939 -15.7315 71.1495 -104.252 -37.1781 -14.7419 -35.6517 -1.58793 TIMING: 40151000 CPU: 14203.2, 0.00975839/step Wall: 14203.2, 0.00975839/step, 26.6973 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40151000 1902.8932 10447.6046 6924.3524 91.1014 -81396.0573 453.5214 0.0000 0.0000 24409.7221 -37166.8623 310.2019 -61576.5843 -36988.7722 309.8098 -251.9589 -223.9763 350487.8018 -14.9778 -15.5515 LDB: ============= START OF LOAD BALANCING ============== 14208.3 LDB: ============== END OF LOAD BALANCING =============== 14208.3 LDB: =============== DONE WITH MIGRATION ================ 14208.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14208.7 LDB: Largest compute 2466 load 0.043873 is 13.3% of average load 0.330710 LDB: Average compute 0.012515 is 3.8% of average load 0.330710 LDB: TIME 14208.7 LOAD: AVG 0.33071 MAX 0.355682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14208.7 LOAD: AVG 0.33071 MAX 0.355682 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14208.7 LOAD: AVG 0.33071 MAX 0.349575 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14208.7 LDB: =============== DONE WITH MIGRATION ================ 14208.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40151500 -198.002 -43.5684 145.63 -43.5684 -181.574 -16.7735 145.63 -16.7735 -157.887 GPRESSURE: 40151500 -215.507 -67.8706 122.387 -46.7856 -16.7181 -49.1964 181.56 101.567 -228.482 PRESSAVG: 40151500 34.3911 -10.6737 -13.5943 -10.6737 -100.241 -23.4823 -13.5943 -23.4823 -23.2682 GPRESSAVG: 40151500 34.0284 -11.9686 -13.9185 -9.64161 -99.7215 -23.041 -14.2818 -26.2502 -24.0364 TIMING: 40151500 CPU: 14208, 0.00970573/step Wall: 14208, 0.00970573/step, 26.5519 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40151500 1916.0232 10355.5250 6908.6780 90.0201 -81376.9167 445.9880 0.0000 0.0000 24467.5102 -37193.1723 310.9363 -61660.6825 -37025.6207 309.5888 -179.1544 -153.5690 350143.6734 -29.7059 -29.9098 PRESSURE: 40152000 -4.75886 238.093 -79.059 238.093 201.119 -158.919 -79.059 -158.919 546.639 GPRESSURE: 40152000 147.996 387.42 20.3853 151.755 177.624 -150.714 -79.9908 -79.483 520.641 PRESSAVG: 40152000 -5.16341 19.0464 22.7514 19.0464 -35.1614 31.4843 22.7514 31.4843 -29.2928 GPRESSAVG: 40152000 -5.42642 19.3295 23.3379 19.0093 -34.8706 32.3561 22.7444 30.9213 -29.2364 TIMING: 40152000 CPU: 14212.8, 0.0096191/step Wall: 14212.8, 0.0096191/step, 26.3136 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40152000 1894.4266 10388.0885 6887.6480 94.9139 -81401.9038 631.8847 0.0000 0.0000 24278.4382 -37226.5038 308.5336 -61504.9420 -37057.0924 308.7832 247.6663 282.0873 350269.7165 -23.2059 -23.1778 PRESSURE: 40152500 164.005 -48.5698 121.186 -48.5698 145.087 62.2213 121.186 62.2213 218.724 GPRESSURE: 40152500 79.5956 40.4478 96.7235 95.4827 190.026 28.4111 175.881 61.5359 289.413 PRESSAVG: 40152500 -47.5199 -16.6544 6.67298 -16.6544 12.8787 -1.26704 6.67298 -1.26704 -3.82723 GPRESSAVG: 40152500 -46.5938 -16.9997 7.35948 -17.608 9.98117 -2.95991 6.82269 -0.0240149 -3.13251 TIMING: 40152500 CPU: 14217.7, 0.00966303/step Wall: 14217.7, 0.00966303/step, 26.4324 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40152500 1905.2049 10401.9899 6895.6091 90.3591 -81455.4751 738.7407 0.0000 0.0000 24334.4301 -37089.1414 309.2451 -61423.5715 -36911.7736 309.4669 175.9386 186.3448 350332.4661 -12.8228 -13.2484 LDB: ============= START OF LOAD BALANCING ============== 14223.8 LDB: ============== END OF LOAD BALANCING =============== 14223.8 LDB: =============== DONE WITH MIGRATION ================ 14223.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14224.1 LDB: Largest compute 2527 load 0.042981 is 12.9% of average load 0.332954 LDB: Average compute 0.012534 is 3.8% of average load 0.332954 LDB: TIME 14224.1 LOAD: AVG 0.332954 MAX 0.359964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14224.2 LOAD: AVG 0.332954 MAX 0.359964 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14224.2 LOAD: AVG 0.332954 MAX 0.352373 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14224.2 LDB: =============== DONE WITH MIGRATION ================ 14224.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40153000 109.483 -107.772 -77.5825 -107.772 51.4802 158.361 -77.5825 158.361 208.446 GPRESSURE: 40153000 181.109 -138.847 -114.272 -96.7637 70.7673 126.181 13.1944 126.985 205.486 PRESSAVG: 40153000 34.3891 -23.1191 27.8703 -23.1191 -15.097 -9.87015 27.8703 -9.87015 -26.3686 GPRESSAVG: 40153000 35.4333 -22.0501 27.4965 -24.1958 -17.2194 -9.56048 30.7145 -9.78357 -25.3071 TIMING: 40153000 CPU: 14222.6, 0.00978961/step Wall: 14222.6, 0.00978961/step, 26.7773 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40153000 1939.6432 10433.5586 6898.9755 84.2900 -81412.6364 469.2300 0.0000 0.0000 24318.0723 -37268.8668 309.0372 -61586.9391 -37099.9016 309.8132 123.1364 152.4541 349600.8697 -2.3588 -2.3644 PRESSURE: 40153500 -83.889 160.531 13.604 160.531 68.5089 162.079 13.604 162.079 -304.053 GPRESSURE: 40153500 -177.248 191.929 -49.6984 131.548 218.331 81.9479 40.8039 -24.6814 -294.077 PRESSAVG: 40153500 -0.601471 65.4539 15.3456 65.4539 -42.1236 -4.93448 15.3456 -4.93448 9.34112 GPRESSAVG: 40153500 -0.0741486 67.1863 15.0188 65.2246 -40.8006 -5.54791 14.6182 -5.54078 8.06313 TIMING: 40153500 CPU: 14227.4, 0.00964496/step Wall: 14227.4, 0.00964496/step, 26.3803 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40153500 1987.7281 10368.7153 6829.6986 106.6438 -81512.4813 724.4856 0.0000 0.0000 24367.5873 -37127.6226 309.6665 -61495.2099 -36950.0351 309.6991 -106.4778 -84.3312 351342.7261 -11.1280 -10.9372 PRESSURE: 40154000 212.361 -89.7753 -431.489 -89.7753 111.161 225.965 -431.489 225.965 139.572 GPRESSURE: 40154000 208.461 126.034 -472.906 -260.466 291.795 412.378 -253.65 17.5452 122.835 PRESSAVG: 40154000 12.6324 4.81121 -47.2288 4.81121 -51.4944 -22.9055 -47.2288 -22.9055 20.1478 GPRESSAVG: 40154000 14.0146 3.48826 -45.6198 4.8249 -50.1989 -22.0183 -47.6149 -23.418 21.4237 TIMING: 40154000 CPU: 14232.2, 0.00971649/step Wall: 14232.2, 0.00971649/step, 26.5746 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40154000 1932.4783 10471.0247 6829.2185 95.9649 -81361.9176 633.6131 0.0000 0.0000 24361.1499 -37038.4682 309.5847 -61399.6181 -36861.8973 310.1680 154.3648 207.6971 349938.1482 -6.2381 -4.9202 PRESSURE: 40154500 -984.144 63.4892 -59.6031 63.4892 -195.233 -205.5 -59.6031 -205.5 -197.392 GPRESSURE: 40154500 -912.176 100.118 63.8317 138.506 -212.639 -236.861 -142.517 -107.851 -125.62 PRESSAVG: 40154500 -21.453 29.4397 -26.0788 29.4397 8.85334 28.6515 -26.0788 28.6515 9.15446 GPRESSAVG: 40154500 -21.7742 29.0642 -28.5039 27.6089 10.2842 27.7643 -25.2341 27.2175 11.0608 TIMING: 40154500 CPU: 14237.1, 0.00975876/step Wall: 14237.1, 0.00975876/step, 26.6888 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40154500 1926.0597 10484.0028 6862.8330 87.4184 -81147.0926 429.9644 0.0000 0.0000 24264.0342 -37092.7801 308.3505 -61356.8142 -36920.4613 310.6676 -458.9231 -416.8115 349391.5258 -1.1484 -0.1431 LDB: ============= START OF LOAD BALANCING ============== 14239.3 LDB: ============== END OF LOAD BALANCING =============== 14239.3 LDB: =============== DONE WITH MIGRATION ================ 14239.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14239.7 LDB: Largest compute 78 load 0.042579 is 12.8% of average load 0.332227 LDB: Average compute 0.012512 is 3.8% of average load 0.332227 LDB: TIME 14239.7 LOAD: AVG 0.332227 MAX 0.354501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14239.7 LOAD: AVG 0.332227 MAX 0.354501 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14239.7 LOAD: AVG 0.332227 MAX 0.351703 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14239.7 LDB: =============== DONE WITH MIGRATION ================ 14239.7 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 PRESSURE: 40155000 35.2509 -6.75015 94.2732 -6.75015 -229.923 120.651 94.2732 120.651 419.994 GPRESSURE: 40155000 12.8559 8.03325 52.0881 -56.9304 -62.4502 111.383 99.4406 -61.5194 366.876 PRESSAVG: 40155000 7.21987 -16.8411 -48.3748 -16.8411 -58.8464 74.2308 -48.3748 74.2308 15.1948 GPRESSAVG: 40155000 7.90534 -14.8401 -46.0897 -16.765 -59.7781 74.3968 -48.1597 75.0096 14.5138 TIMING: 40155000 CPU: 14242, 0.00972492/step Wall: 14242, 0.00972492/step, 26.5949 hours remaining, 3890.511719 MB of memory 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 1912.9604 10559.1774 6908.3714 92.2156 -81520.0589 631.4319 0.0000 0.0000 24358.7977 -37057.1046 309.5548 -61415.9023 -36884.9208 310.2114 75.1072 105.7605 348682.8966 -12.1439 -12.4530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40155000 WRITING VELOCITIES TO RESTART FILE AT STEP 40155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40155500 -281.309 -124.904 45.4711 -124.904 -419.192 14.9064 45.4711 14.9064 -569.762 GPRESSURE: 40155500 -377.739 -0.327533 116.547 -32.0709 -341.518 -12.8007 206.476 140.676 -527.489 PRESSAVG: 40155500 -23.1383 27.8208 -15.5695 27.8208 73.9692 37.6508 -15.5695 37.6508 -33.5854 GPRESSAVG: 40155500 -23.5222 27.7415 -15.7228 28.1709 73.4535 36.3427 -15.3942 37.4357 -32.5211 TIMING: 40155500 CPU: 14246.9, 0.00975957/step Wall: 14246.9, 0.00975957/step, 26.6884 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40155500 1867.4862 10529.1582 6887.2258 92.1924 -81229.1035 428.1653 0.0000 0.0000 24374.5453 -37050.3302 309.7549 -61424.8756 -36867.5744 310.7352 -423.4208 -415.5820 349784.3269 5.7485 5.8034 PRESSURE: 40156000 -56.1865 -152.685 182.909 -152.685 -242.517 -150.493 182.909 -150.493 -639.286 GPRESSURE: 40156000 -67.0527 -165.222 236.388 -70.6461 -220.975 -72.7297 169.877 -141.6 -554.122 PRESSAVG: 40156000 10.4367 0.530159 1.51573 0.530159 21.7255 74.6304 1.51573 74.6304 4.58698 GPRESSAVG: 40156000 8.40414 1.48582 1.76977 -1.01569 21.9785 72.8701 2.80991 75.1206 4.55964 TIMING: 40156000 CPU: 14251.7, 0.00967501/step Wall: 14251.7, 0.00967501/step, 26.4558 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40156000 1864.9243 10549.7541 6906.4910 89.0645 -81362.2600 404.7157 0.0000 0.0000 24537.0264 -37010.2840 311.8197 -61547.3104 -36822.2862 310.7735 -312.6632 -280.7166 351075.7762 12.2497 11.6474 LDB: ============= START OF LOAD BALANCING ============== 14254.9 LDB: ============== END OF LOAD BALANCING =============== 14254.9 LDB: =============== DONE WITH MIGRATION ================ 14254.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14255.3 LDB: Largest compute 2463 load 0.043483 is 13.2% of average load 0.330092 LDB: Average compute 0.012448 is 3.8% of average load 0.330092 LDB: TIME 14255.3 LOAD: AVG 0.330092 MAX 0.361325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14255.3 LOAD: AVG 0.330092 MAX 0.361325 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14255.3 LOAD: AVG 0.330092 MAX 0.349578 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14255.3 LDB: =============== DONE WITH MIGRATION ================ 14255.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40156500 -43.4371 174.254 -332.778 174.254 -376.125 7.88996 -332.778 7.88996 -104.987 GPRESSURE: 40156500 42.3956 128.989 -383.439 149.071 -484.458 219.971 -234.993 -23.0204 -21.1721 PRESSAVG: 40156500 -48.4586 35.3071 -77.8386 35.3071 25.9582 -24.0917 -77.8386 -24.0917 -10.8472 GPRESSAVG: 40156500 -48.876 36.0689 -78.5549 36.503 24.5913 -22.7742 -79.4332 -24.4183 -10.4839 TIMING: 40156500 CPU: 14256.6, 0.00973659/step Wall: 14256.6, 0.00973659/step, 26.6228 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40156500 1922.5825 10532.3834 6921.9368 89.9924 -81365.4905 481.3036 0.0000 0.0000 24530.6927 -36886.5991 311.7392 -61417.2918 -36710.6526 311.1158 -174.8496 -154.4115 349225.5407 -11.1159 -11.5896 PRESSURE: 40157000 -113.642 159.514 137.298 159.514 -324.129 17.7433 137.298 17.7433 228.626 GPRESSURE: 40157000 -180.683 -58.6876 73.0643 5.72148 -254.761 3.08071 194.455 126.025 245.507 PRESSAVG: 40157000 -38.173 41.7413 -63.9404 41.7413 3.44677 -49.0579 -63.9404 -49.0579 -12.3986 GPRESSAVG: 40157000 -36.737 42.609 -61.5254 41.639 3.27426 -49.0623 -62.6473 -50.0321 -12.6596 TIMING: 40157000 CPU: 14261.4, 0.00972599/step Wall: 14261.4, 0.00972599/step, 26.5925 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40157000 1869.6672 10495.3693 6891.5211 89.0107 -81388.0702 661.0548 0.0000 0.0000 24533.4823 -36847.9649 311.7747 -61381.4471 -36654.3623 310.4798 -69.7152 -63.3121 349890.5328 -15.7083 -15.3741 PRESSURE: 40157500 215.868 -173.94 38.1621 -173.94 -43.6318 -232.027 38.1621 -232.027 -67.8882 GPRESSURE: 40157500 109.779 -293.638 96.7547 -125.242 -28.9865 -137.324 156.344 -338.232 12.1273 PRESSAVG: 40157500 60.7489 44.3182 9.93242 44.3182 -33.7647 -30.1262 9.93242 -30.1262 10.9692 GPRESSAVG: 40157500 61.8106 45.1095 8.11598 47.6014 -32.3933 -29.0182 11.6833 -28.794 11.7927 TIMING: 40157500 CPU: 14266.3, 0.00967941/step Wall: 14266.3, 0.0096794/step, 26.4638 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40157500 1933.5063 10368.2012 6861.2814 95.8277 -81218.9005 612.1745 0.0000 0.0000 24449.8127 -36898.0966 310.7114 -61347.9093 -36720.7548 310.3330 34.7825 30.9733 350996.3221 12.6511 13.7367 LDB: ============= START OF LOAD BALANCING ============== 14270.4 LDB: ============== END OF LOAD BALANCING =============== 14270.4 LDB: =============== DONE WITH MIGRATION ================ 14270.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14270.8 LDB: Largest compute 2527 load 0.043271 is 13.0% of average load 0.331791 LDB: Average compute 0.012468 is 3.8% of average load 0.331791 LDB: TIME 14270.8 LOAD: AVG 0.331791 MAX 0.354914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14270.8 LOAD: AVG 0.331791 MAX 0.354914 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14270.8 LOAD: AVG 0.331791 MAX 0.351424 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14270.8 LDB: =============== DONE WITH MIGRATION ================ 14270.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40158000 -922.104 477.345 -10.6947 477.345 6.74979 47.6199 -10.6947 47.6199 462.983 GPRESSURE: 40158000 -708.175 281.169 87.968 475.764 51.9145 77.9125 -224.598 133.491 329.866 PRESSAVG: 40158000 -97.5967 14.0146 -27.2321 14.0146 76.143 -21.4774 -27.2321 -21.4774 -22.2373 GPRESSAVG: 40158000 -96.8897 13.9602 -24.9028 13.364 75.5233 -21.7787 -28.1789 -21.2797 -21.6275 TIMING: 40158000 CPU: 14271.1, 0.00968105/step Wall: 14271.1, 0.00968105/step, 26.4669 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40158000 1935.0779 10604.7295 6942.4223 85.3978 -81326.9350 569.1373 0.0000 0.0000 24494.2929 -36695.8774 311.2767 -61190.1703 -36513.2245 310.6615 -150.7902 -108.7981 350413.8719 -14.5637 -14.3313 PRESSURE: 40158500 161.04 -215.856 253.558 -215.856 36.6438 65.3512 253.558 65.3512 87.2846 GPRESSURE: 40158500 83.1377 -222.152 199.504 -190.039 71.4553 20.1706 273.544 117.319 125.073 PRESSAVG: 40158500 -3.11393 7.05689 -25.582 7.05689 48.1541 -3.282 -25.582 -3.282 -22.0059 GPRESSAVG: 40158500 -2.23068 9.54448 -26.154 6.31271 48.1613 -3.57905 -25.132 -3.16442 -21.6226 TIMING: 40158500 CPU: 14275.9, 0.0096539/step Wall: 14275.9, 0.0096539/step, 26.3913 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40158500 1885.8503 10449.0518 6870.1999 83.9552 -81200.3242 505.7212 0.0000 0.0000 24391.4108 -37014.1349 309.9692 -61405.5458 -36826.1417 311.0384 94.9895 93.2221 350853.7752 7.6781 8.1027 PRESSURE: 40159000 -62.8261 207.14 -117.905 207.14 -66.7545 -294.198 -117.905 -294.198 38.2915 GPRESSURE: 40159000 -149.645 264.749 -22.622 262.558 -51.1487 -197.672 -30.2863 -76.4837 103.23 PRESSAVG: 40159000 30.1476 40.5026 37.9461 40.5026 37.4882 -21.1879 37.9461 -21.1879 17.9366 GPRESSAVG: 40159000 31.9155 40.8767 37.2769 40.6511 37.585 -20.7853 37.4708 -20.7452 18.4408 TIMING: 40159000 CPU: 14280.8, 0.00966859/step Wall: 14280.8, 0.00966859/step, 26.4302 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40159000 1882.1714 10426.2351 6915.7520 102.4937 -81043.0031 489.5602 0.0000 0.0000 24262.6959 -36964.0948 308.3335 -61226.7907 -36790.6043 310.1654 -30.4297 -32.5212 350759.3905 28.5241 29.3137 LDB: ============= START OF LOAD BALANCING ============== 14285.9 LDB: ============== END OF LOAD BALANCING =============== 14285.9 LDB: =============== DONE WITH MIGRATION ================ 14285.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14286.3 LDB: Largest compute 78 load 0.042442 is 12.9% of average load 0.329728 LDB: Average compute 0.012441 is 3.8% of average load 0.329728 LDB: TIME 14286.3 LOAD: AVG 0.329728 MAX 0.354431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14286.3 LOAD: AVG 0.329728 MAX 0.354431 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14286.3 LOAD: AVG 0.329728 MAX 0.34891 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14286.3 LDB: =============== DONE WITH MIGRATION ================ 14286.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40159500 468.943 -143.299 -11.3049 -143.299 94.1446 101.614 -11.3049 101.614 -253.225 GPRESSURE: 40159500 455.24 -125.933 -107.358 -276.485 52.9583 160.318 4.14111 230.504 -120.259 PRESSAVG: 40159500 2.71508 -8.14243 20.5553 -8.14243 -16.0643 -15.736 20.5553 -15.736 -35.6923 GPRESSAVG: 40159500 4.38271 -8.43976 19.5876 -5.64151 -16.2945 -16.5815 17.9159 -15.6667 -36.282 TIMING: 40159500 CPU: 14285.6, 0.00971988/step Wall: 14285.6, 0.00971988/step, 26.569 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40159500 1936.1554 10486.2259 6879.4291 75.7192 -81348.8534 786.0256 0.0000 0.0000 24381.3927 -36803.9055 309.8419 -61185.2983 -36628.2248 310.2323 103.2874 129.3131 353112.8022 -16.3472 -16.0646 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 -266.468 -491.683 -214.707 -491.683 -181.818 -30.5419 -214.707 -30.5419 -130.783 GPRESSURE: 40160000 -382.869 -437.748 -180.154 -344.679 -103.573 -74.877 -133.487 -215.266 -84.1263 PRESSAVG: 40160000 -39.1874 -26.992 -7.81674 -26.992 22.4517 -16.388 -7.81674 -16.388 -2.55426 GPRESSAVG: 40160000 -39.1707 -28.065 -8.23185 -29.3832 22.2812 -16.6379 -6.71177 -14.3851 -1.35481 TIMING: 40160000 CPU: 14290.5, 0.00970928/step Wall: 14290.5, 0.00970928/step, 26.5387 hours remaining, 3890.511719 MB of memory 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 1905.8093 10386.6594 6931.0603 101.6926 -81130.9444 579.2981 0.0000 0.0000 24496.6655 -36729.7591 311.3068 -61226.4247 -36557.2604 310.6983 -193.0231 -190.1893 352384.2944 -6.4300 -6.0814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40160000 PRESSURE: 40160500 -711.418 -131.805 113.902 -131.805 -251.401 214.449 113.902 214.449 -502.53 GPRESSURE: 40160500 -702.904 -127.558 57.6332 24.2791 -134.901 262.489 113.146 50.1403 -529.89 PRESSAVG: 40160500 -45.0586 18.9717 -21.9586 18.9717 8.63396 14.2783 -21.9586 14.2783 18.639 GPRESSAVG: 40160500 -45.1019 19.3348 -22.0138 17.524 8.92715 14.3215 -23.5099 13.1484 18.8843 TIMING: 40160500 CPU: 14295.3, 0.00967442/step Wall: 14295.3, 0.00967442/step, 26.4421 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40160500 1852.9635 10412.2415 6891.6258 87.4977 -81194.7609 496.4544 0.0000 0.0000 24547.8198 -36906.1583 311.9569 -61453.9780 -36724.7557 311.2523 -488.4499 -455.8984 350879.0780 -5.9286 -5.7635 LDB: ============= START OF LOAD BALANCING ============== 14301.4 LDB: ============== END OF LOAD BALANCING =============== 14301.4 LDB: =============== DONE WITH MIGRATION ================ 14301.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14301.8 LDB: Largest compute 77 load 0.042679 is 12.9% of average load 0.331185 LDB: Average compute 0.012505 is 3.8% of average load 0.331185 LDB: TIME 14301.8 LOAD: AVG 0.331185 MAX 0.364773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14301.8 LOAD: AVG 0.331185 MAX 0.364773 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14301.8 LOAD: AVG 0.331185 MAX 0.350772 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14301.8 LDB: =============== DONE WITH MIGRATION ================ 14301.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40161000 -128.694 173.82 -496.407 173.82 -186.718 -60.9923 -496.407 -60.9923 127.015 GPRESSURE: 40161000 -79.2535 102.846 -459.745 123.138 -147.259 -202.554 -340.511 -30.8393 150.83 PRESSAVG: 40161000 -65.264 28.1686 -19.3693 28.1686 81.4018 25.2522 -19.3693 25.2522 -2.96786 GPRESSAVG: 40161000 -66.8039 27.2798 -19.0606 30.9786 82.6704 26.8823 -19.4344 26.9265 -3.83422 TIMING: 40161000 CPU: 14300.2, 0.00972575/step Wall: 14300.2, 0.00972575/step, 26.581 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40161000 1847.7399 10355.4198 6883.4036 76.8853 -81446.5572 641.1568 0.0000 0.0000 24305.5718 -37336.3801 308.8784 -61641.9518 -37163.3465 309.0662 -62.7989 -25.2276 349657.2574 4.3900 4.0108 PRESSURE: 40161500 -225.452 120.314 -595.885 120.314 -228.532 142.922 -595.885 142.922 -414.705 GPRESSURE: 40161500 -117.201 209.969 -450.432 140.16 -221.85 87.2773 -442.771 -50.0487 -467.469 PRESSAVG: 40161500 27.7518 -23.9047 -23.4402 -23.9047 -48.0084 -11.4091 -23.4402 -11.4091 -30.6183 GPRESSAVG: 40161500 29.4073 -23.6934 -23.2459 -25.5906 -49.5937 -13.2176 -24.1853 -14.4041 -30.3568 TIMING: 40161500 CPU: 14305, 0.00967518/step Wall: 14305, 0.00967518/step, 26.4415 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40161500 1939.3420 10511.6438 6878.3796 91.2020 -81465.2722 572.3446 0.0000 0.0000 24443.7101 -37028.6501 310.6338 -61472.3602 -36847.3950 308.9744 -289.5634 -268.8401 350046.3518 -16.9583 -16.8478 PRESSURE: 40162000 -542.089 -368.493 -9.24033 -368.493 -326.926 -77.4292 -9.24033 -77.4292 -198.317 GPRESSURE: 40162000 -533.927 -424.565 -60.8348 -310.785 -400.016 -59.858 44.6508 43.1391 -50.1091 PRESSAVG: 40162000 -71.3911 0.221044 -47.4685 0.221044 -9.90761 -60.2498 -47.4685 -60.2498 -7.19117 GPRESSAVG: 40162000 -70.4191 -2.05609 -47.5729 1.2905 -8.98441 -59.6474 -48.4405 -59.7253 -7.32442 TIMING: 40162000 CPU: 14309.9, 0.00975509/step Wall: 14309.9, 0.00975509/step, 26.6585 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40162000 1927.2915 10371.8014 6874.7535 85.7378 -81268.9369 613.2602 0.0000 0.0000 24426.2155 -36969.8771 310.4115 -61396.0926 -36787.0846 310.7216 -355.7772 -328.0173 350765.2190 -29.4966 -28.9093 PRESSURE: 40162500 -65.4238 -175.681 103.348 -175.681 316.449 44.5476 103.348 44.5476 406.944 GPRESSURE: 40162500 -101.593 -77.3652 142.35 1.59714 415.431 12.1341 -90.5129 22.8808 396.745 PRESSAVG: 40162500 -23.0884 -79.6568 -75.1419 -79.6568 -3.2732 -32.7869 -75.1419 -32.7869 7.30003 GPRESSAVG: 40162500 -24.4221 -77.0248 -76.7271 -81.7553 -1.22067 -33.3321 -75.4147 -31.7333 7.31991 TIMING: 40162500 CPU: 14314.8, 0.00971042/step Wall: 14314.8, 0.00971042/step, 26.5351 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40162500 1922.6191 10673.7675 6933.7432 86.9616 -81646.1806 757.6598 0.0000 0.0000 24423.8888 -36847.5407 310.3820 -61271.4294 -36659.3604 311.2843 219.3229 236.8608 350060.1644 -6.3539 -6.1076 LDB: ============= START OF LOAD BALANCING ============== 14317 LDB: ============== END OF LOAD BALANCING =============== 14317 LDB: =============== DONE WITH MIGRATION ================ 14317 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14317.3 LDB: Largest compute 2465 load 0.043123 is 13.0% of average load 0.331083 LDB: Average compute 0.012474 is 3.8% of average load 0.331083 LDB: TIME 14317.3 LOAD: AVG 0.331083 MAX 0.357485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14317.3 LOAD: AVG 0.331083 MAX 0.357485 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14317.3 LOAD: AVG 0.331083 MAX 0.349791 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14317.3 LDB: =============== DONE WITH MIGRATION ================ 14317.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40163000 -360.284 -28.2123 -79.0507 -28.2123 300.798 -117.347 -79.0507 -117.347 -265.318 GPRESSURE: 40163000 -446.181 -74.2609 -84.8478 118.962 247.823 -85.2815 83.7792 -59.0344 -93.0455 PRESSAVG: 40163000 13.5572 53.0399 0.162521 53.0399 8.59148 -38.5269 0.162521 -38.5269 -10.5777 GPRESSAVG: 40163000 13.8106 50.7488 1.09974 54.6806 6.15112 -36.4965 -0.0994245 -39.8192 -9.15859 TIMING: 40163000 CPU: 14319.6, 0.0097231/step Wall: 14319.6, 0.0097231/step, 26.5684 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40163000 1929.2852 10503.2486 6914.0393 78.2321 -81454.0356 570.0001 0.0000 0.0000 24228.3669 -37230.8633 307.8972 -61459.2302 -37061.8499 310.2760 -108.2678 -97.1346 350427.1911 3.8570 3.6010 PRESSURE: 40163500 -178.358 153.927 2.65552 153.927 -146.206 28.2088 2.65552 28.2088 -249.375 GPRESSURE: 40163500 -160.768 269.09 162.31 85.5775 -124.738 184.824 185.588 0.736588 -208.544 PRESSAVG: 40163500 48.4573 58.9157 14.2056 58.9157 28.7748 -11.2349 14.2056 -11.2349 -5.62852 GPRESSAVG: 40163500 47.6913 58.5517 14.4483 57.7194 31.2855 -14.3414 12.3078 -11.2537 -6.40593 TIMING: 40163500 CPU: 14324.5, 0.00972468/step Wall: 14324.5, 0.00972468/step, 26.5713 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40163500 1935.2458 10509.2252 6960.0813 93.4964 -81460.5065 501.0406 0.0000 0.0000 24234.4827 -37226.9345 307.9750 -61461.4172 -37047.6655 308.4407 -191.3132 -164.6833 349987.5443 23.8679 24.1903 PRESSURE: 40164000 321.925 53.551 -219.793 53.551 -236.994 -89.72 -219.793 -89.72 268.43 GPRESSURE: 40164000 411.715 21.7622 -236.703 63.7229 -144.135 -168.263 -148.67 -171.923 139.352 PRESSAVG: 40164000 -47.8105 -16.6272 -38.008 -16.6272 41.3495 -55.4593 -38.008 -55.4593 -22.0122 GPRESSAVG: 40164000 -50.3888 -15.835 -38.5132 -17.3066 41.8402 -56.7456 -37.4966 -55.1776 -20.9745 TIMING: 40164000 CPU: 14329.3, 0.00972934/step Wall: 14329.3, 0.00972934/step, 26.5827 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40164000 1992.1567 10478.5678 6948.0014 80.2904 -81722.9363 786.4411 0.0000 0.0000 24247.8837 -37189.5951 308.1453 -61437.4788 -37016.4227 309.0416 117.7869 135.6438 349827.1667 -9.4911 -9.8410 LDB: ============= START OF LOAD BALANCING ============== 14332.5 LDB: ============== END OF LOAD BALANCING =============== 14332.5 LDB: =============== DONE WITH MIGRATION ================ 14332.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14332.9 LDB: Largest compute 2503 load 0.042237 is 12.8% of average load 0.331035 LDB: Average compute 0.012443 is 3.8% of average load 0.331035 LDB: TIME 14332.9 LOAD: AVG 0.331035 MAX 0.360822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14332.9 LOAD: AVG 0.331035 MAX 0.360822 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14332.9 LOAD: AVG 0.331035 MAX 0.350563 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14332.9 LDB: =============== DONE WITH MIGRATION ================ 14332.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40164500 -43.7861 68.6315 -294.725 68.6315 339.125 225.196 -294.725 225.196 345.423 GPRESSURE: 40164500 -20.4598 92.1535 -189.218 124.312 302.43 241.056 -528.312 230.5 399.8 PRESSAVG: 40164500 -47.5401 -10.7799 -86.8074 -10.7799 32.2171 -77.4577 -86.8074 -77.4577 8.29524 GPRESSAVG: 40164500 -46.7898 -12.9287 -86.5504 -10.0509 31.9308 -78.2404 -86.5801 -78.4414 8.95524 TIMING: 40164500 CPU: 14334.2, 0.00972879/step Wall: 14334.2, 0.00972879/step, 26.5799 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40164500 1858.8762 10519.4824 6879.9091 88.2986 -81423.2443 558.7152 0.0000 0.0000 24364.6591 -37153.3037 309.6293 -61517.9628 -36976.6151 309.4918 213.5875 227.2570 350528.5683 -2.3426 -1.9679 PRESSURE: 40165000 301.174 61.3567 24.13 61.3567 586.925 368.904 24.13 368.904 836.155 GPRESSURE: 40165000 338.483 156.239 -125.88 144.61 631.351 401.745 -6.44345 339.626 811.232 PRESSAVG: 40165000 -47.726 22.876 -41.8067 22.876 45.7303 -22.0172 -41.8067 -22.0172 29.8824 GPRESSAVG: 40165000 -49.835 21.5812 -42.0485 21.7517 47.9424 -21.8689 -41.2301 -20.3311 29.3838 TIMING: 40165000 CPU: 14339.1, 0.00973087/step Wall: 14339.1, 0.00973087/step, 26.5842 hours remaining, 3890.511719 MB of memory 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 1892.1248 10489.7146 6869.5479 90.8312 -81475.4304 670.0617 0.0000 0.0000 24449.9408 -37013.2094 310.7130 -61463.1501 -36834.9671 309.8469 574.7514 593.6889 351321.9088 9.2956 9.1637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40165000 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: 40165500 449.786 -298.116 -71.6393 -298.116 254.183 110.489 -71.6393 110.489 446.119 GPRESSURE: 40165500 558.292 -247.833 36.6711 -300.558 246.215 185.912 52.3589 -163.451 473.297 PRESSAVG: 40165500 44.8846 6.09414 19.5109 6.09414 -10.7454 -6.36834 19.5109 -6.36834 19.5897 GPRESSAVG: 40165500 44.921 5.97333 18.0808 6.6743 -12.0297 -5.30331 19.2841 -8.29635 21.5322 TIMING: 40165500 CPU: 14343.9, 0.00971457/step Wall: 14343.9, 0.00971457/step, 26.5383 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40165500 1844.2216 10386.6382 6895.1313 91.7201 -81935.8880 1042.0982 0.0000 0.0000 24398.4388 -37277.6398 310.0585 -61676.0786 -37103.4027 309.2838 383.3627 425.9343 349817.6091 17.9096 18.1412 LDB: ============= START OF LOAD BALANCING ============== 14348.1 LDB: ============== END OF LOAD BALANCING =============== 14348.1 LDB: =============== DONE WITH MIGRATION ================ 14348.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14348.5 LDB: Largest compute 2464 load 0.042125 is 12.8% of average load 0.330358 LDB: Average compute 0.012455 is 3.8% of average load 0.330358 LDB: TIME 14348.5 LOAD: AVG 0.330358 MAX 0.358844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14348.5 LOAD: AVG 0.330358 MAX 0.358844 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14348.5 LOAD: AVG 0.330358 MAX 0.349885 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14348.5 LDB: =============== DONE WITH MIGRATION ================ 14348.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40166000 -163.68 -158.221 206.663 -158.221 -204.097 -151.182 206.663 -151.182 -445.327 GPRESSURE: 40166000 -121.85 -189.257 123.875 -126.098 -168.314 -161.797 227.552 -369.617 -461.516 PRESSAVG: 40166000 10.6519 -2.2336 19.5945 -2.2336 -7.10395 18.2796 19.5945 18.2796 -4.71988 GPRESSAVG: 40166000 12.5656 -3.40879 20.4265 -2.1301 -6.95111 18.9312 20.0118 18.2472 -4.03411 TIMING: 40166000 CPU: 14348.8, 0.00979932/step Wall: 14348.8, 0.00979932/step, 26.7685 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40166000 1922.7126 10488.3398 6887.6811 87.9877 -81129.9082 432.5442 0.0000 0.0000 24169.0634 -37141.5793 307.1436 -61310.6428 -36965.7433 309.6148 -271.0343 -250.5601 351219.4745 -0.3906 0.5268 PRESSURE: 40166500 -564.429 -95.2369 -30.4926 -95.2369 -572.21 396.136 -30.4926 396.136 9.78542 GPRESSURE: 40166500 -551.735 -63.2774 11.9587 104.654 -476.275 445.207 -172.093 247.133 -77.4319 PRESSAVG: 40166500 -34.4231 -6.73156 -16.6181 -6.73156 60.1835 12.9749 -16.6181 12.9749 -23.4296 GPRESSAVG: 40166500 -34.8715 -7.42341 -16.6788 -4.85453 59.7937 14.5962 -19.4438 15.52 -24.5555 TIMING: 40166500 CPU: 14353.7, 0.0097642/step Wall: 14353.7, 0.0097642/step, 26.6712 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40166500 1900.4918 10326.3046 6899.1518 90.1014 -81286.6311 444.9869 0.0000 0.0000 24526.6844 -37098.9102 311.6883 -61625.5946 -36922.4434 310.4278 -375.6177 -368.4807 350099.6175 0.7769 0.1222 PRESSURE: 40167000 129.643 188.205 39.7508 188.205 37.4319 46.2408 39.7508 46.2408 543.19 GPRESSURE: 40167000 22.8617 120.589 28.7704 189.683 78.7198 94.0667 -76.7235 -109.3 644.287 PRESSAVG: 40167000 30.4779 -10.5118 -30.915 -10.5118 -13.0968 -1.55478 -30.915 -1.55478 0.234923 GPRESSAVG: 40167000 31.1367 -8.04157 -30.0845 -12.5354 -13.5186 -0.564633 -32.119 -3.84911 -0.292783 TIMING: 40167000 CPU: 14358.6, 0.00966578/step Wall: 14358.6, 0.00966578/step, 26.401 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40167000 1956.0131 10367.5334 6916.0031 85.0365 -81246.8912 556.6677 0.0000 0.0000 24359.6274 -37006.0098 309.5653 -61365.6372 -36831.4583 309.9619 236.7547 248.6230 350186.4563 5.8720 5.7751 LDB: ============= START OF LOAD BALANCING ============== 14363.7 LDB: ============== END OF LOAD BALANCING =============== 14363.7 LDB: =============== DONE WITH MIGRATION ================ 14363.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14364.1 LDB: Largest compute 2465 load 0.043120 is 13.0% of average load 0.332659 LDB: Average compute 0.012513 is 3.8% of average load 0.332659 LDB: TIME 14364.1 LOAD: AVG 0.332659 MAX 0.358321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14364.1 LOAD: AVG 0.332659 MAX 0.358321 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14364.1 LOAD: AVG 0.332659 MAX 0.350596 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14364.1 LDB: =============== DONE WITH MIGRATION ================ 14364.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40167500 803.722 60.2335 62.7193 60.2335 -392.576 71.4096 62.7193 71.4096 108.139 GPRESSURE: 40167500 700.501 -7.53788 36.7785 7.17114 -211.677 64.4159 92.591 -138.436 92.8568 PRESSAVG: 40167500 12.5946 21.6162 -6.14716 21.6162 9.22762 28.6626 -6.14716 28.6626 -3.62053 GPRESSAVG: 40167500 12.9793 22.3489 -5.09343 21.004 9.14241 28.0879 -6.04344 28.9529 -4.29989 TIMING: 40167500 CPU: 14363.5, 0.00980193/step Wall: 14363.5, 0.00980193/step, 26.7715 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40167500 1910.3910 10338.6208 6850.9472 90.1531 -81540.5100 743.5766 0.0000 0.0000 24356.9405 -37249.8809 309.5312 -61606.8214 -37070.8727 308.9754 173.0948 193.8936 348864.4016 6.0672 5.9406 PRESSURE: 40168000 -516.839 -268.05 71.5489 -268.05 205.429 223.058 71.5489 223.058 -462.494 GPRESSURE: 40168000 -435.322 -382.493 84.3447 -327.343 216.48 129.615 174.301 140.384 -452.563 PRESSAVG: 40168000 -12.0451 -0.98105 -36.9874 -0.98105 -22.902 10.232 -36.9874 10.232 26.4712 GPRESSAVG: 40168000 -9.8808 -0.22007 -37.7025 -1.96359 -23.7461 9.63513 -38.2144 10.1908 26.2436 TIMING: 40168000 CPU: 14368.3, 0.00970356/step Wall: 14368.3, 0.00970356/step, 26.5015 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40168000 1954.3414 10392.9911 6868.7826 78.7514 -81454.8008 700.1111 0.0000 0.0000 24335.5378 -37124.2853 309.2592 -61459.8231 -36941.4796 309.5990 -257.9678 -223.8018 350021.8521 -2.8253 -2.4611 PRESSURE: 40168500 -127.53 -164.247 338.578 -164.247 -363.622 -435.271 338.578 -435.271 -264.269 GPRESSURE: 40168500 -300.45 -187.619 501.599 -111.149 -207.98 -440.378 427.473 -417.817 -209.869 PRESSAVG: 40168500 -26.3086 -27.3006 1.7357 -27.3006 18.209 9.92848 1.7357 9.92848 -7.22452 GPRESSAVG: 40168500 -25.9057 -27.5213 1.95871 -25.6852 21.3567 10.6017 2.52769 11.9733 -9.01501 TIMING: 40168500 CPU: 14373.2, 0.00974733/step Wall: 14373.2, 0.00974733/step, 26.6197 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40168500 1945.3120 10541.6569 6853.8366 81.3497 -81467.8005 811.4458 0.0000 0.0000 24428.2513 -36805.9480 310.4374 -61234.1993 -36628.6882 310.5877 -251.8069 -239.4329 350233.5462 -5.1080 -4.5213 LDB: ============= START OF LOAD BALANCING ============== 14379.2 LDB: ============== END OF LOAD BALANCING =============== 14379.2 LDB: =============== DONE WITH MIGRATION ================ 14379.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14379.6 LDB: Largest compute 2465 load 0.042989 is 13.0% of average load 0.329925 LDB: Average compute 0.012428 is 3.8% of average load 0.329925 LDB: TIME 14379.6 LOAD: AVG 0.329925 MAX 0.360068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14379.6 LOAD: AVG 0.329925 MAX 0.360068 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14379.6 LOAD: AVG 0.329925 MAX 0.348714 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14379.6 LDB: =============== DONE WITH MIGRATION ================ 14379.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40169000 208.571 224.702 40.6214 224.702 175.585 -222.979 40.6214 -222.979 235.967 GPRESSURE: 40169000 253.52 86.1404 5.16035 324.875 197.471 -69.3895 118.313 -418.886 248.406 PRESSAVG: 40169000 -21.0968 22.2372 23.675 22.2372 -30.0462 -17.3518 23.675 -17.3518 53.5385 GPRESSAVG: 40169000 -21.9167 21.5845 21.1729 22.4468 -29.7346 -16.3146 23.1697 -17.9924 54.6332 TIMING: 40169000 CPU: 14378, 0.00969288/step Wall: 14378, 0.00969288/step, 26.4696 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40169000 1864.8010 10562.7255 6875.1516 89.3188 -81417.0558 750.6256 0.0000 0.0000 24506.0928 -36768.3405 311.4266 -61274.4332 -36580.9585 311.3725 206.7076 233.1321 351430.3706 0.7985 0.9940 PRESSURE: 40169500 -115.063 218.486 77.6956 218.486 24.31 -257.459 77.6956 -257.459 -139.875 GPRESSURE: 40169500 -139.568 217.328 -2.52376 156.801 -0.313876 -173.219 8.51986 -284.191 22.9136 PRESSAVG: 40169500 9.3578 -10.2624 33.0654 -10.2624 67.6899 -92.9451 33.0654 -92.9451 -3.19032 GPRESSAVG: 40169500 9.27958 -9.94121 31.3817 -11.8208 67.1865 -93.7113 33.7298 -90.8911 -1.22019 TIMING: 40169500 CPU: 14382.8, 0.00963984/step Wall: 14382.8, 0.00963984/step, 26.3235 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40169500 1933.4701 10486.8285 6936.0321 86.1932 -81060.7485 567.5776 0.0000 0.0000 24425.3505 -36625.2964 310.4005 -61050.6469 -36437.2283 311.3973 -76.8760 -38.9894 351969.3907 24.6191 25.0819 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 534.618 -405.476 43.8774 -405.476 428.957 -146.176 43.8774 -146.176 10.027 GPRESSURE: 40170000 542.294 -372.723 32.1755 -362.542 469.92 -137.822 233.902 -170.569 75.8595 PRESSAVG: 40170000 -19.0252 2.62539 -0.444699 2.62539 5.98195 -8.28235 -0.444699 -8.28235 -7.88303 GPRESSAVG: 40170000 -16.805 3.2175 0.119314 1.41253 5.51548 -8.74831 1.7031 -8.34958 -7.7286 TIMING: 40170000 CPU: 14387.7, 0.00968613/step Wall: 14387.7, 0.00968613/step, 26.4485 hours remaining, 3890.511719 MB of memory 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 1909.7321 10484.9157 6900.2583 87.3876 -81310.2386 741.1766 0.0000 0.0000 24565.9461 -36620.8222 312.1872 -61186.7683 -36437.6239 311.5235 324.5342 362.6912 350640.1852 -6.9754 -6.3394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40170000 PRESSURE: 40170500 -272.559 -50.5521 14.0871 -50.5521 116.621 -248.621 14.0871 -248.621 332.575 GPRESSURE: 40170500 -272.078 -44.8442 5.46621 31.3938 157.482 -259.69 43.2966 -166.019 308.838 PRESSAVG: 40170500 2.5518 -4.53474 36.3829 -4.53474 -33.5883 -34.4535 36.3829 -34.4535 3.61266 GPRESSAVG: 40170500 3.475 -0.88571 37.5833 -4.37946 -33.8083 -32.792 37.3757 -35.1984 1.89804 TIMING: 40170500 CPU: 14392.5, 0.00963658/step Wall: 14392.5, 0.00963658/step, 26.3119 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40170500 1915.7926 10672.4678 6889.2224 84.0095 -81443.9926 725.1834 0.0000 0.0000 24202.3214 -36954.9955 307.5662 -61157.3169 -36773.5576 310.0481 58.8787 64.7472 350933.8691 -9.1413 -9.4784 LDB: ============= START OF LOAD BALANCING ============== 14394.7 LDB: ============== END OF LOAD BALANCING =============== 14394.7 LDB: =============== DONE WITH MIGRATION ================ 14394.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14395.1 LDB: Largest compute 2527 load 0.044336 is 13.4% of average load 0.329943 LDB: Average compute 0.012445 is 3.8% of average load 0.329943 LDB: TIME 14395.1 LOAD: AVG 0.329943 MAX 0.354285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14395.1 LOAD: AVG 0.329943 MAX 0.354285 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14395.1 LOAD: AVG 0.329943 MAX 0.348694 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14395.1 LDB: =============== DONE WITH MIGRATION ================ 14395.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40171000 418.651 86.461 -120.081 86.461 -90.3795 169.404 -120.081 169.404 88.8137 GPRESSURE: 40171000 435.404 175.898 -117.503 107.875 -25.6698 239.884 -376.128 130.312 74.538 PRESSAVG: 40171000 42.0842 61.9996 -12.8945 61.9996 -5.19875 -4.82766 -12.8945 -4.82766 39.7031 GPRESSAVG: 40171000 41.564 60.6635 -13.198 60.5696 -4.69127 -4.49906 -11.6327 -5.4765 38.7291 TIMING: 40171000 CPU: 14397.4, 0.00975061/step Wall: 14397.4, 0.00975061/step, 26.6219 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40171000 1926.3696 10476.1422 6858.0077 92.1289 -81358.1203 705.3499 0.0000 0.0000 24288.8751 -37011.2469 308.6662 -61300.1220 -36835.7591 309.9453 139.0284 161.4241 349849.3497 25.5295 25.2006 PRESSURE: 40171500 -449.643 153.752 420.157 153.752 -528.556 -119.365 420.157 -119.365 -248.935 GPRESSURE: 40171500 -359.439 170.63 279.061 228.152 -460.994 20.9414 442.214 -121.681 -398.18 PRESSAVG: 40171500 -26.1464 45.4888 -7.22901 45.4888 24.2244 46.0542 -7.22901 46.0542 -39.1498 GPRESSAVG: 40171500 -25.0906 44.5949 -6.2157 45.9782 23.5106 46.9255 -6.81334 46.5668 -39.774 TIMING: 40171500 CPU: 14402.2, 0.0097335/step Wall: 14402.2, 0.0097335/step, 26.5738 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40171500 1967.8300 10537.5437 6907.4841 88.8275 -81408.6616 521.3322 0.0000 0.0000 24562.0861 -36823.5581 312.1382 -61385.6442 -36648.6434 311.8912 -409.0447 -406.2042 351069.7240 -13.6906 -13.7847 PRESSURE: 40172000 748.811 -84.5561 37.0076 -84.5561 -262.201 168.008 37.0076 168.008 66.7917 GPRESSURE: 40172000 831.869 16.1246 -47.712 -105.616 -239.79 158.708 122.272 288.716 58.4072 PRESSAVG: 40172000 -24.5126 55.2314 -2.43224 55.2314 -61.6356 26.2589 -2.43224 26.2589 -17.8839 GPRESSAVG: 40172000 -23.5633 55.6456 -2.89342 55.2713 -60.503 26.3826 -4.14409 27.5171 -15.6222 TIMING: 40172000 CPU: 14407.1, 0.00974222/step Wall: 14407.1, 0.00974222/step, 26.5963 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40172000 1866.8550 10562.1076 6897.3137 82.5805 -81356.2576 709.3801 0.0000 0.0000 24492.4402 -36745.5805 311.2531 -61238.0207 -36559.0976 310.2415 184.4672 216.8289 350181.2213 -34.6773 -33.2295 LDB: ============= START OF LOAD BALANCING ============== 14410.3 LDB: ============== END OF LOAD BALANCING =============== 14410.3 LDB: =============== DONE WITH MIGRATION ================ 14410.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14410.7 LDB: Largest compute 2465 load 0.043832 is 13.3% of average load 0.328584 LDB: Average compute 0.012433 is 3.8% of average load 0.328584 LDB: TIME 14410.7 LOAD: AVG 0.328584 MAX 0.360916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14410.7 LOAD: AVG 0.328584 MAX 0.360916 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14410.7 LOAD: AVG 0.328584 MAX 0.345679 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14410.7 LDB: =============== DONE WITH MIGRATION ================ 14410.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40172500 -245.876 -4.4833 98.0332 -4.4833 -367.246 157.116 98.0332 157.116 -318.87 GPRESSURE: 40172500 -243.674 -76.6781 136.292 -40.0674 -395.632 299.643 106.571 271.862 -277.577 PRESSAVG: 40172500 1.90194 -2.89856 19.843 -2.89856 -24.4359 7.69566 19.843 7.69566 15.5626 GPRESSAVG: 40172500 0.555015 -3.05579 20.1442 -3.78605 -24.0513 8.52588 18.8166 6.66068 13.9899 TIMING: 40172500 CPU: 14412, 0.0096843/step Wall: 14412, 0.0096843/step, 26.4368 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40172500 1913.2428 10572.2420 6833.9725 79.8408 -81303.6045 602.3720 0.0000 0.0000 24529.9619 -36771.9725 311.7299 -61301.9344 -36584.0541 311.4236 -310.6642 -305.6275 350722.1930 -2.3238 -3.1688 PRESSURE: 40173000 164.931 -131.336 34.449 -131.336 101.754 9.86174 34.449 9.86174 -77.6429 GPRESSURE: 40173000 281.736 -128.683 -32.2194 -16.2439 41.5663 -71.8577 -4.85878 179.208 -99.649 PRESSAVG: 40173000 -25.068 -43.7576 1.75676 -43.7576 34.3638 27.6317 1.75676 27.6317 12.8906 GPRESSAVG: 40173000 -24.0449 -44.4672 0.0638559 -41.8314 35.2473 26.3736 2.20754 29.0761 13.6941 TIMING: 40173000 CPU: 14416.8, 0.00971743/step Wall: 14416.8, 0.00971743/step, 26.5259 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40173000 1911.4566 10420.5443 6911.1350 89.2739 -81074.9498 538.2371 0.0000 0.0000 24543.2576 -36661.0454 311.8989 -61204.3030 -36487.1394 311.0214 63.0140 74.5512 350733.4669 7.3955 8.2988 PRESSURE: 40173500 -533.117 88.4875 -47.8001 88.4875 -299.805 -308.574 -47.8001 -308.574 327.547 GPRESSURE: 40173500 -327.694 198.016 -151.286 91.6542 -392.85 -174.575 100.262 -470.397 362.705 PRESSAVG: 40173500 -25.0666 24.9417 -1.36938 24.9417 5.85317 -20.9953 -1.36938 -20.9953 13.4039 GPRESSAVG: 40173500 -24.8239 27.9545 -1.10479 23.1416 4.93674 -19.4814 -2.64758 -19.6769 12.3431 TIMING: 40173500 CPU: 14421.7, 0.00975079/step Wall: 14421.7, 0.00975079/step, 26.6156 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40173500 1935.4398 10571.8355 6832.9218 91.7066 -80668.8698 289.9903 0.0000 0.0000 24278.5879 -36668.3879 308.5355 -60946.9758 -36494.2251 311.6744 -168.4584 -119.2795 352333.5441 -1.9365 -2.5147 LDB: ============= START OF LOAD BALANCING ============== 14425.8 LDB: ============== END OF LOAD BALANCING =============== 14425.8 LDB: =============== DONE WITH MIGRATION ================ 14425.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14426.2 LDB: Largest compute 2463 load 0.044546 is 13.6% of average load 0.328640 LDB: Average compute 0.012401 is 3.8% of average load 0.328640 LDB: TIME 14426.2 LOAD: AVG 0.32864 MAX 0.359597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14426.2 LOAD: AVG 0.32864 MAX 0.359597 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14426.2 LOAD: AVG 0.32864 MAX 0.347965 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14426.2 LDB: =============== DONE WITH MIGRATION ================ 14426.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40174000 -174.031 -259.921 -304.379 -259.921 -55.9101 -139.667 -304.379 -139.667 -345.674 GPRESSURE: 40174000 -72.091 -77.2484 -284.478 -313.393 -62.3013 -146.625 -283.554 -101.433 -355.877 PRESSAVG: 40174000 -23.5426 33.6672 -18.8513 33.6672 -34.0117 -9.96512 -18.8513 -9.96512 30.8239 GPRESSAVG: 40174000 -23.1442 34.1332 -20.1492 34.9214 -34.1987 -11.1289 -16.9577 -8.96194 31.0927 TIMING: 40174000 CPU: 14426.6, 0.00976281/step Wall: 14426.6, 0.00976281/step, 26.647 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40174000 1886.1304 10459.7516 6869.4817 94.6437 -81017.8529 323.8398 0.0000 0.0000 24401.4249 -36982.5807 310.0965 -61384.0057 -36803.6469 310.0752 -191.8718 -163.4230 349480.6042 -8.9101 -8.7501 PRESSURE: 40174500 68.2958 48.9546 80.8076 48.9546 237.969 -269.52 80.8076 -269.52 -110.298 GPRESSURE: 40174500 -16.4391 37.7567 78.8258 118.563 284.823 -340.565 7.60009 -92.9382 -51.0945 PRESSAVG: 40174500 14.7604 20.9712 -29.8348 20.9712 -14.7523 18.0296 -29.8348 18.0296 5.12363 GPRESSAVG: 40174500 15.5154 20.2416 -28.0469 21.3741 -15.1597 18.3558 -29.7548 17.5119 5.83667 TIMING: 40174500 CPU: 14431.4, 0.00972475/step Wall: 14431.4, 0.00972475/step, 26.5418 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40174500 1853.4098 10418.4442 6889.2430 94.3113 -81095.6674 496.8269 0.0000 0.0000 24360.3235 -36983.1086 309.5742 -61343.4321 -36790.2488 310.5775 65.3225 72.4300 349666.1149 1.7106 2.0641 PRESSURE: 40175000 249.888 -95.4214 -227.3 -95.4214 255.792 -226.035 -227.3 -226.035 530.779 GPRESSURE: 40175000 371.438 -204.005 -186.964 2.94807 221.08 -286.663 -377.622 -333.46 480.091 PRESSAVG: 40175000 30.3837 34.7134 -35.2006 34.7134 -34.262 -26.2763 -35.2006 -26.2763 4.79709 GPRESSAVG: 40175000 30.5579 33.8565 -34.9802 35.4548 -31.7897 -26.2157 -36.2947 -28.3347 3.37248 TIMING: 40175000 CPU: 14436.3, 0.00968835/step Wall: 14436.3, 0.00968834/step, 26.4411 hours remaining, 3890.511719 MB of memory 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 1863.5852 10421.7299 6872.7677 83.4813 -81304.9135 824.0147 0.0000 0.0000 24305.4806 -36933.8540 308.8772 -61239.3346 -36756.3800 309.4879 345.4862 357.5364 350761.0295 0.3063 0.7136 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 ============== 14441.4 LDB: ============== END OF LOAD BALANCING =============== 14441.4 LDB: =============== DONE WITH MIGRATION ================ 14441.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14441.8 LDB: Largest compute 2464 load 0.044469 is 13.4% of average load 0.331048 LDB: Average compute 0.012469 is 3.8% of average load 0.331048 LDB: TIME 14441.8 LOAD: AVG 0.331048 MAX 0.358575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14441.8 LOAD: AVG 0.331048 MAX 0.358575 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14441.8 LOAD: AVG 0.331048 MAX 0.35046 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14441.8 LDB: =============== DONE WITH MIGRATION ================ 14441.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40175500 -307.371 270.189 -131.284 270.189 -296.825 -233.154 -131.284 -233.154 80.6489 GPRESSURE: 40175500 -287.371 310.635 -11.0015 268.014 -213.17 -243.126 23.2448 -207.625 43.7026 PRESSAVG: 40175500 -15.6431 69.5328 -10.9942 69.5328 15.5738 20.2133 -10.9942 20.2133 2.25642 GPRESSAVG: 40175500 -16.402 72.2311 -11.9412 70.3915 16.235 20.8859 -12.0608 20.7992 1.36017 TIMING: 40175500 CPU: 14441.2, 0.00980236/step Wall: 14441.2, 0.00980236/step, 26.7509 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40175500 1893.7383 10428.2542 6870.7647 96.1814 -80953.2996 376.8118 0.0000 0.0000 24566.2874 -36721.2618 312.1916 -61287.5492 -36549.7211 310.7432 -174.5156 -152.2795 350319.6275 0.7290 0.3977 PRESSURE: 40176000 175.828 182.943 273.82 182.943 282.842 24.3927 273.82 24.3927 325.406 GPRESSURE: 40176000 264.768 183.882 189.036 170.847 372.066 -74.8899 273.522 -25.6954 180.367 PRESSAVG: 40176000 20.9834 22.3928 2.41343 22.3928 20.018 7.79901 2.41343 7.79901 30.6248 GPRESSAVG: 40176000 21.2165 23.2585 -0.0733233 20.8275 18.5821 7.70896 2.71018 6.22216 32.3411 TIMING: 40176000 CPU: 14446.1, 0.00973703/step Wall: 14446.1, 0.00973703/step, 26.5713 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40176000 1917.9939 10274.5507 6882.4215 87.2005 -81106.9031 758.5523 0.0000 0.0000 24527.1470 -36659.0373 311.6942 -61186.1843 -36476.7993 311.9380 261.3587 272.4003 350917.4568 23.8754 24.0466 PRESSURE: 40176500 406.648 24.4225 54.4621 24.4225 -410.516 -238.386 54.4621 -238.386 530.151 GPRESSURE: 40176500 425.422 52.4374 124.941 -15.5931 -299.877 -338.655 147.826 -266.193 483.816 PRESSAVG: 40176500 34.6387 19.7053 27.7451 19.7053 -25.5551 33.118 27.7451 33.118 -3.49764 GPRESSAVG: 40176500 34.3565 18.9223 29.2473 20.48 -24.6235 33.1596 26.5145 34.8423 -3.49331 TIMING: 40176500 CPU: 14450.9, 0.0097304/step Wall: 14450.9, 0.0097304/step, 26.5518 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40176500 1881.8647 10443.7908 6893.9288 91.6095 -80989.4248 547.2736 0.0000 0.0000 24732.8897 -36398.0677 314.3088 -61130.9574 -36209.9810 312.5142 175.4277 203.1202 350376.6886 1.8620 2.0799 LDB: ============= START OF LOAD BALANCING ============== 14457 LDB: ============== END OF LOAD BALANCING =============== 14457 LDB: =============== DONE WITH MIGRATION ================ 14457 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14457.4 LDB: Largest compute 2463 load 0.046002 is 13.9% of average load 0.331030 LDB: Average compute 0.012442 is 3.8% of average load 0.331030 LDB: TIME 14457.4 LOAD: AVG 0.33103 MAX 0.355906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14457.4 LOAD: AVG 0.33103 MAX 0.355906 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14457.4 LOAD: AVG 0.33103 MAX 0.350578 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14457.4 LDB: =============== DONE WITH MIGRATION ================ 14457.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40177000 109.267 -275.634 -249.133 -275.634 -302.39 -61.7443 -249.133 -61.7443 471.188 GPRESSURE: 40177000 82.3905 -99.7897 -224.568 -226.983 -176.693 -57.8712 -98.5376 -153.136 441.042 PRESSAVG: 40177000 85.6952 7.08598 28.5118 7.08598 -70.9058 -14.5631 28.5118 -14.5631 2.91786 GPRESSAVG: 40177000 85.3437 6.52026 26.3858 8.34011 -70.9136 -15.4904 30.8332 -15.1215 1.39025 TIMING: 40177000 CPU: 14455.8, 0.00974917/step Wall: 14455.8, 0.00974917/step, 26.6017 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40177000 1907.5725 10504.9969 6786.9450 90.3536 -81319.0597 662.5513 0.0000 0.0000 24620.9766 -36745.6638 312.8866 -61366.6404 -36567.4906 312.8035 92.6882 115.5799 349620.4839 5.9024 5.2734 PRESSURE: 40177500 405.591 260.347 -426.672 260.347 393.664 42.4542 -426.672 42.4542 191.716 GPRESSURE: 40177500 438.395 248.958 -299.953 127.448 489.499 -81.5466 -468.741 105.489 195.006 PRESSAVG: 40177500 27.8114 5.34012 -31.2723 5.34012 24.8311 -6.34821 -31.2723 -6.34821 28.2261 GPRESSAVG: 40177500 28.7915 5.24923 -29.4189 6.39994 24.9831 -6.42442 -31.2435 -6.65768 29.459 TIMING: 40177500 CPU: 14460.7, 0.00973707/step Wall: 14460.7, 0.00973707/step, 26.5673 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40177500 1883.3569 10373.6963 6822.6530 80.1057 -81314.5579 650.6308 0.0000 0.0000 24491.7951 -37012.3200 311.2449 -61504.1151 -36831.5159 309.9270 330.3236 374.3002 350217.6624 26.9562 27.7445 PRESSURE: 40178000 406.942 42.1809 77.6484 42.1809 618.358 83.7771 77.6484 83.7771 -88.3592 GPRESSURE: 40178000 662.024 -137.158 178.727 -24.7721 485.885 179.121 31.449 -15.5413 -198.994 PRESSAVG: 40178000 -13.9613 -0.0727245 67.8044 -0.0727245 -12.3441 -35.3764 67.8044 -35.3764 -1.02945 GPRESSAVG: 40178000 -12.7206 1.28384 68.2266 1.16761 -11.585 -36.011 65.331 -35.6423 -1.67369 TIMING: 40178000 CPU: 14465.5, 0.00967022/step Wall: 14465.5, 0.00967022/step, 26.3836 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40178000 1876.9300 10424.5718 6854.6878 88.9377 -81581.4257 808.2511 0.0000 0.0000 24377.5045 -37150.5429 309.7925 -61528.0473 -36973.8061 308.6479 312.3134 316.3051 350113.1467 -9.1116 -8.6598 PRESSURE: 40178500 -370.623 243.713 10.5955 243.713 -318.96 11.8339 10.5955 11.8339 -502.531 GPRESSURE: 40178500 -286.355 180.068 -26.3347 340.718 -355.492 -97.4698 137.327 180.966 -518.247 PRESSAVG: 40178500 20.891 13.5129 18.5626 13.5129 -10.9638 -30.7504 18.5626 -30.7504 19.0856 GPRESSAVG: 40178500 18.4498 13.5957 19.5131 14.4039 -10.5591 -30.0646 20.6125 -29.4089 18.3274 TIMING: 40178500 CPU: 14470.3, 0.00968572/step Wall: 14470.3, 0.00968572/step, 26.4245 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40178500 1994.1209 10529.5896 6828.9948 86.3599 -81223.7349 418.2924 0.0000 0.0000 24133.2030 -37233.1743 306.6879 -61366.3773 -37054.1728 308.5221 -397.3712 -386.6978 350591.4226 9.6709 8.7394 LDB: ============= START OF LOAD BALANCING ============== 14472.5 LDB: ============== END OF LOAD BALANCING =============== 14472.5 LDB: =============== DONE WITH MIGRATION ================ 14472.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14472.9 LDB: Largest compute 2463 load 0.042759 is 13.0% of average load 0.329387 LDB: Average compute 0.012464 is 3.8% of average load 0.329387 LDB: TIME 14472.9 LOAD: AVG 0.329387 MAX 0.35604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14472.9 LOAD: AVG 0.329387 MAX 0.35604 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14472.9 LOAD: AVG 0.329387 MAX 0.347804 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14472.9 LDB: =============== DONE WITH MIGRATION ================ 14472.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40179000 -19.971 132.631 -326.541 132.631 -39.9829 78.4269 -326.541 78.4269 503.735 GPRESSURE: 40179000 142.007 -13.9779 -236.91 269.399 -97.2871 79.2903 -278.43 242.631 514.429 PRESSAVG: 40179000 38.3426 81.0498 -17.854 81.0498 33.2717 -21.2762 -17.854 -21.2762 4.81888 GPRESSAVG: 40179000 38.8567 80.9491 -18.2802 81.2201 33.8717 -21.7881 -17.9768 -18.5345 4.61877 TIMING: 40179000 CPU: 14475.2, 0.00970492/step Wall: 14475.2, 0.00970492/step, 26.4756 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40179000 1974.4810 10483.3658 6809.5556 89.1670 -81339.8904 586.4081 0.0000 0.0000 24355.7110 -37041.2020 309.5155 -61396.9130 -36865.9073 309.7716 147.9272 186.3828 349490.0658 25.4777 25.7824 PRESSURE: 40179500 -88.6744 166.584 197.114 166.584 -689.14 216.447 197.114 216.447 14.31 GPRESSURE: 40179500 -108.776 141.134 234.473 70.1936 -671.437 427.964 432.776 49.1425 89.4931 PRESSAVG: 40179500 -23.7197 69.5832 -14.3955 69.5832 12.2173 24.8057 -14.3955 24.8057 -16.511 GPRESSAVG: 40179500 -23.7237 69.893 -15.241 70.4109 11.5219 25.1992 -13.1156 24.3025 -14.5536 TIMING: 40179500 CPU: 14480, 0.00962929/step Wall: 14480, 0.00962929/step, 26.2679 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40179500 1908.1939 10600.1615 6853.8636 86.2663 -81233.1814 540.0166 0.0000 0.0000 24474.6930 -36769.9865 311.0276 -61244.6795 -36590.3679 311.0597 -254.5014 -230.2398 351488.0808 -9.3378 -8.9185 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 -210.901 63.5799 -28.0074 63.5799 -414.883 -233.764 -28.0074 -233.764 -254.183 GPRESSURE: 40180000 -165.905 -73.3647 -165.241 6.1003 -339.129 -436.082 202.517 -211.323 -335.366 PRESSAVG: 40180000 33.7553 13.2893 -34.6507 13.2893 6.48029 34.8359 -34.6507 34.8359 7.21407 GPRESSAVG: 40180000 35.7188 11.748 -35.0668 12.4316 8.10926 35.0207 -34.9871 36.7267 8.69138 TIMING: 40180000 CPU: 14484.9, 0.00977657/step Wall: 14484.9, 0.00977657/step, 26.6683 hours remaining, 3890.511719 MB of memory 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 1929.3781 10467.7600 6934.5758 88.9610 -81334.7544 481.3472 0.0000 0.0000 24422.5636 -37010.1688 310.3651 -61432.7324 -36826.6203 310.9686 -293.3225 -280.1334 350546.7811 15.8166 17.5065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40180000 LDB: ============= START OF LOAD BALANCING ============== 14488.1 LDB: ============== END OF LOAD BALANCING =============== 14488.1 LDB: =============== DONE WITH MIGRATION ================ 14488.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14488.4 LDB: Largest compute 78 load 0.043213 is 13.1% of average load 0.329240 LDB: Average compute 0.012461 is 3.8% of average load 0.329240 LDB: TIME 14488.5 LOAD: AVG 0.32924 MAX 0.352313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14488.5 LOAD: AVG 0.32924 MAX 0.352313 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14488.5 LOAD: AVG 0.32924 MAX 0.348545 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14488.5 LDB: =============== DONE WITH MIGRATION ================ 14488.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40180500 61.3564 -277.952 50.7371 -277.952 8.86682 -101.832 50.7371 -101.832 -228.061 GPRESSURE: 40180500 69.3936 -207.648 14.356 -339.29 84.1292 -212.514 59.1242 19.1726 -252.759 PRESSAVG: 40180500 -6.08512 7.25808 -11.3298 7.25808 -38.0391 -18.8641 -11.3298 -18.8641 -34.3073 GPRESSAVG: 40180500 -5.3931 6.0175 -12.5518 7.69673 -38.8713 -18.3689 -13.4622 -19.184 -33.9548 TIMING: 40180500 CPU: 14489.8, 0.00975053/step Wall: 14489.8, 0.00975053/step, 26.5959 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40180500 1920.9984 10447.8671 6955.5886 91.4559 -81444.9924 747.4618 0.0000 0.0000 24642.6333 -36638.9874 313.1618 -61281.6207 -36456.0827 311.6769 -52.6126 -33.0788 352332.5346 -26.1438 -26.0731 PRESSURE: 40181000 48.8965 -67.877 -166.467 -67.877 338.332 159.144 -166.467 159.144 -324.92 GPRESSURE: 40181000 46.7173 17.2324 -236.41 -71.1702 289.196 300.474 170.63 208.037 -248.107 PRESSAVG: 40181000 -2.19652 -1.23268 -5.63272 -1.23268 9.18505 61.0743 -5.63272 61.0743 -7.78316 GPRESSAVG: 40181000 -2.24024 -1.2678 -5.09432 0.0406054 10.0186 59.8102 -5.52595 61.9877 -7.93826 TIMING: 40181000 CPU: 14494.6, 0.00970182/step Wall: 14494.6, 0.00970183/step, 26.4617 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40181000 1902.0449 10432.8842 6872.4507 97.5583 -81142.9201 602.6305 0.0000 0.0000 24372.9586 -36862.3929 309.7347 -61235.3514 -36684.4236 311.4762 20.7695 29.2688 351180.8388 -0.2649 -0.0533 PRESSURE: 40181500 279.923 -142.265 -90.907 -142.265 333.121 -45.7053 -90.907 -45.7053 315.307 GPRESSURE: 40181500 198.731 -35.0859 -89.2623 -130.593 470.952 -109.431 -65.1619 -20.3598 314.823 PRESSAVG: 40181500 -14.8682 -21.3094 -32.5034 -21.3094 -37.7236 19.164 -32.5034 19.164 9.13421 GPRESSAVG: 40181500 -14.4723 -20.0746 -31.7613 -20.5272 -37.6796 19.7727 -30.2949 20.0548 8.12888 TIMING: 40181500 CPU: 14499.4, 0.00962005/step Wall: 14499.4, 0.00962005/step, 26.2373 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40181500 1876.8533 10433.9827 6849.2366 88.0920 -81288.8899 706.6356 0.0000 0.0000 24451.1079 -36882.9818 310.7279 -61334.0897 -36707.7383 310.7507 309.4502 328.1688 351283.4497 -14.4859 -14.6743 LDB: ============= START OF LOAD BALANCING ============== 14503.6 LDB: ============== END OF LOAD BALANCING =============== 14503.6 LDB: =============== DONE WITH MIGRATION ================ 14503.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14503.9 LDB: Largest compute 77 load 0.041708 is 12.6% of average load 0.330590 LDB: Average compute 0.012449 is 3.8% of average load 0.330590 LDB: TIME 14503.9 LOAD: AVG 0.33059 MAX 0.356049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14504 LOAD: AVG 0.33059 MAX 0.356049 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14504 LOAD: AVG 0.33059 MAX 0.349331 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14504 LDB: =============== DONE WITH MIGRATION ================ 14504 Info: useSync: 1 useProxySync: 0 PRESSURE: 40182000 113.836 68.3058 -363.335 68.3058 -25.4917 -35.139 -363.335 -35.139 -491.157 GPRESSURE: 40182000 194.829 -72.4268 -439.781 1.98268 -82.1959 33.1569 -299.868 68.9154 -492.569 PRESSAVG: 40182000 -53.4381 -12.6398 37.2269 -12.6398 34.3144 30.382 37.2269 30.382 5.11127 GPRESSAVG: 40182000 -53.2392 -12.0239 37.1515 -13.9801 32.7395 30.3636 36.7618 29.9483 5.02116 TIMING: 40182000 CPU: 14504.3, 0.00972787/step Wall: 14504.3, 0.00972787/step, 26.5301 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40182000 1889.7718 10423.7150 6877.1668 86.9887 -81335.1678 804.9650 0.0000 0.0000 24440.4763 -36812.0840 310.5928 -61252.5604 -36635.1599 310.9476 -134.2706 -126.6452 351729.1408 -4.6708 -5.1595 PRESSURE: 40182500 -52.8868 53.5779 158.003 53.5779 157.219 18.056 158.003 18.056 312.59 GPRESSURE: 40182500 115.446 158.597 211.953 -172.552 227.549 100.457 137.907 -63.8046 142.437 PRESSAVG: 40182500 38.9464 -45.8831 17.1662 -45.8831 14.4429 -20.5014 17.1662 -20.5014 9.74344 GPRESSAVG: 40182500 40.5274 -45.2225 17.4972 -46.25 12.3652 -18.9286 18.0769 -22.4357 8.98053 TIMING: 40182500 CPU: 14509.2, 0.00971657/step Wall: 14509.2, 0.00971657/step, 26.4979 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40182500 1947.6241 10303.8425 6895.4119 96.3373 -81122.2677 497.9031 0.0000 0.0000 24644.4981 -36736.6508 313.1855 -61381.1489 -36562.8173 311.0232 138.9742 161.8107 349747.8120 21.0442 20.6244 PRESSURE: 40183000 165.183 79.0618 -154.737 79.0618 293.267 -94.3926 -154.737 -94.3926 -478.752 GPRESSURE: 40183000 317.512 -25.0519 -26.9396 159.926 295.395 -135.044 -285.763 -220.8 -555.02 PRESSAVG: 40183000 -3.14088 37.6928 -30.6662 37.6928 24.0223 21.6101 -30.6662 21.6101 21.6886 GPRESSAVG: 40183000 -4.22762 36.7418 -29.3491 38.1244 25.5264 21.6823 -29.4817 22.6902 22.8828 TIMING: 40183000 CPU: 14514, 0.00977116/step Wall: 14514, 0.00977116/step, 26.6454 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40183000 1938.3170 10455.1474 6860.7603 77.4100 -81465.6217 650.0832 0.0000 0.0000 24521.9340 -36961.9698 311.6279 -61483.9037 -36781.8021 310.6450 -6.7673 19.2959 349529.8808 14.1900 14.7272 LDB: ============= START OF LOAD BALANCING ============== 14519.1 LDB: ============== END OF LOAD BALANCING =============== 14519.1 LDB: =============== DONE WITH MIGRATION ================ 14519.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14519.5 LDB: Largest compute 2463 load 0.046823 is 14.3% of average load 0.328546 LDB: Average compute 0.012449 is 3.8% of average load 0.328546 LDB: TIME 14519.5 LOAD: AVG 0.328546 MAX 0.35607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14519.5 LOAD: AVG 0.328546 MAX 0.35607 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14519.5 LOAD: AVG 0.328546 MAX 0.347739 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14519.5 LDB: =============== DONE WITH MIGRATION ================ 14519.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40183500 -85.1616 -93.7639 170.139 -93.7639 435.231 172.097 170.139 172.097 -211.637 GPRESSURE: 40183500 41.8748 -186.023 184.171 -68.6475 412.518 197.78 25.2641 -0.403556 -242.877 PRESSAVG: 40183500 -7.72804 9.04121 45.0774 9.04121 -9.78816 17.1942 45.0774 17.1942 14.7481 GPRESSAVG: 40183500 -9.34595 10.3708 42.6915 8.71597 -10.0858 16.5922 45.5756 17.8899 14.1756 TIMING: 40183500 CPU: 14518.9, 0.00972546/step Wall: 14518.9, 0.00972546/step, 26.5194 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40183500 1915.6982 10436.0797 6884.9057 89.4769 -81045.0543 521.0801 0.0000 0.0000 24602.9685 -36594.8453 312.6577 -61197.8138 -36408.9202 311.2668 46.1442 70.5054 352615.6627 -0.9227 -1.7521 PRESSURE: 40184000 -398.942 281.505 132.628 281.505 -100.636 172.936 132.628 172.936 -259.473 GPRESSURE: 40184000 -277.318 189.625 13.7141 401.414 -257.783 291.529 240.073 91.761 -173.834 PRESSAVG: 40184000 58.4616 -13.9616 45.2115 -13.9616 -82.5256 34.2071 45.2115 34.2071 11.7843 GPRESSAVG: 40184000 58.6752 -12.9095 44.6977 -14.4265 -81.6029 36.5586 44.9417 33.1332 12.3992 TIMING: 40184000 CPU: 14523.7, 0.00961702/step Wall: 14523.7, 0.00961702/step, 26.2224 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40184000 1880.1647 10489.2136 6829.1580 74.6622 -81186.3500 539.4915 0.0000 0.0000 24483.0926 -36890.5674 311.1343 -61373.6600 -36701.1931 311.6993 -253.0168 -236.3116 352686.2507 -4.0932 -3.5095 PRESSURE: 40184500 103.884 -592.314 -101.824 -592.314 -10.5687 273.652 -101.824 273.652 185.161 GPRESSURE: 40184500 83.4128 -444.268 -246.452 -337.2 153.818 389.152 -90.5007 17.791 130.251 PRESSAVG: 40184500 58.9439 -27.9016 35.5995 -27.9016 -66.7903 -0.811557 35.5995 -0.811557 -1.98924 GPRESSAVG: 40184500 57.9547 -27.421 35.5566 -27.3217 -66.3588 0.987318 35.9352 -1.0198 -2.95748 TIMING: 40184500 CPU: 14528.5, 0.00965888/step Wall: 14528.5, 0.00965888/step, 26.3352 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40184500 1913.6689 10448.3937 6906.2522 88.0052 -81390.7157 659.3709 0.0000 0.0000 24384.5725 -36990.4523 309.8823 -61375.0247 -36819.5750 310.6548 92.8255 122.4942 351052.4819 -3.2785 -3.7872 LDB: ============= START OF LOAD BALANCING ============== 14534.6 LDB: ============== END OF LOAD BALANCING =============== 14534.6 LDB: =============== DONE WITH MIGRATION ================ 14534.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14535 LDB: Largest compute 2647 load 0.040945 is 12.5% of average load 0.328815 LDB: Average compute 0.012432 is 3.8% of average load 0.328815 LDB: TIME 14535 LOAD: AVG 0.328815 MAX 0.358639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14535 LOAD: AVG 0.328815 MAX 0.358639 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14535 LOAD: AVG 0.328815 MAX 0.348108 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14535 LDB: =============== DONE WITH MIGRATION ================ 14535 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 868.26 147.3 8.42632 147.3 176.152 111.81 8.42632 111.81 -380.75 GPRESSURE: 40185000 782.397 40.2018 -141.044 29.5265 244.429 152.655 70.4014 39.1483 -300.05 PRESSAVG: 40185000 3.48128 -32.4023 20.1166 -32.4023 -15.8736 -6.64256 20.1166 -6.64256 29.1368 GPRESSAVG: 40185000 3.36372 -34.2954 19.9168 -32.546 -15.982 -8.19006 19.9977 -5.76022 29.3645 TIMING: 40185000 CPU: 14533.4, 0.00974672/step Wall: 14533.4, 0.00974672/step, 26.5734 hours remaining, 3890.511719 MB of memory 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 1888.4372 10431.0097 6909.2388 87.8318 -81521.9817 697.0413 0.0000 0.0000 24415.4209 -37093.0021 310.2743 -61508.4230 -36915.9955 309.3186 221.2205 242.2586 350675.4448 5.5815 5.5821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40185000 PRESSURE: 40185500 -396.164 -294.34 -145.785 -294.34 -586.562 52.1412 -145.785 52.1412 199.572 GPRESSURE: 40185500 -389.717 -230.987 -188.434 -459.239 -426.321 140.176 28.6224 -89.3944 65.8871 PRESSAVG: 40185500 50.7359 -24.7057 27.2773 -24.7057 -54.49 -10.4524 27.2773 -10.4524 7.65555 GPRESSAVG: 40185500 49.3329 -25.6192 28.7962 -26.2619 -53.6323 -10.0749 28.9822 -10.7523 7.50797 TIMING: 40185500 CPU: 14538.3, 0.00977646/step Wall: 14538.3, 0.00977646/step, 26.6531 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40185500 1934.7877 10625.3436 6897.0807 87.5267 -81660.9564 707.0168 0.0000 0.0000 24358.2411 -37050.9599 309.5477 -61409.2009 -36872.2648 309.9928 -261.0513 -250.0504 350236.9288 1.3005 1.0695 PRESSURE: 40186000 -245.414 -561.518 102.575 -561.518 -418.231 -197.391 102.575 -197.391 -221.344 GPRESSURE: 40186000 -126.786 -330.928 70.1214 -525.283 -440.282 15.7136 202.674 -159.709 -283.55 PRESSAVG: 40186000 58.4866 1.60886 56.1113 1.60886 -82.8768 -14.0234 56.1113 -14.0234 13.4553 GPRESSAVG: 40186000 60.6094 2.51833 54.348 1.23289 -81.9897 -14.2251 53.7821 -14.2176 13.0731 TIMING: 40186000 CPU: 14543.2, 0.0097025/step Wall: 14543.2, 0.0097025/step, 26.4501 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40186000 1974.9048 10406.0261 6865.3238 86.4408 -81398.6238 587.5742 0.0000 0.0000 24395.5484 -37082.8056 310.0218 -61478.3539 -36912.0346 309.8425 -294.9964 -283.5394 350441.7028 -3.6450 -2.7691 PRESSURE: 40186500 -16.1648 66.6403 81.9411 66.6403 231.94 -35.7826 81.9411 -35.7826 641.076 GPRESSURE: 40186500 39.6689 -2.10388 278.844 182.832 232.416 -120.662 15.4586 -34.0736 635.833 PRESSAVG: 40186500 102.984 34.5963 -31.5091 34.5963 -96.1796 26.4568 -31.5091 26.4568 19.826 GPRESSAVG: 40186500 102.52 33.9936 -31.2708 36.941 -95.9724 24.1387 -32.5013 27.8611 19.7747 TIMING: 40186500 CPU: 14548, 0.00969633/step Wall: 14548, 0.00969633/step, 26.4319 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40186500 1923.2626 10370.3095 6923.6574 99.5489 -81278.8038 554.5958 0.0000 0.0000 24543.6264 -36863.8032 311.9036 -61407.4296 -36669.9698 310.1935 285.6172 302.6394 350506.2728 8.8769 8.7742 LDB: ============= START OF LOAD BALANCING ============== 14550.2 LDB: ============== END OF LOAD BALANCING =============== 14550.2 LDB: =============== DONE WITH MIGRATION ================ 14550.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14550.6 LDB: Largest compute 78 load 0.043355 is 13.2% of average load 0.329434 LDB: Average compute 0.012473 is 3.8% of average load 0.329434 LDB: TIME 14550.6 LOAD: AVG 0.329434 MAX 0.362523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14550.6 LOAD: AVG 0.329434 MAX 0.362523 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14550.6 LOAD: AVG 0.329434 MAX 0.349043 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14550.6 LDB: =============== DONE WITH MIGRATION ================ 14550.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40187000 51.8301 217.907 93.5372 217.907 -134.408 -147.122 93.5372 -147.122 -281.099 GPRESSURE: 40187000 36.3065 195.575 -27.4231 93.211 22.1602 -62.9631 148.115 -50.6333 -380.24 PRESSAVG: 40187000 72.3186 10.4436 22.5023 10.4436 -68.9558 100.068 22.5023 100.068 16.8672 GPRESSAVG: 40187000 71.4744 9.99072 21.7303 10.0933 -68.3523 98.1453 22.1909 102.604 16.1973 TIMING: 40187000 CPU: 14552.9, 0.00970806/step Wall: 14552.9, 0.00970807/step, 26.4626 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40187000 1908.1578 10528.9322 6925.8987 90.8543 -81206.9348 638.4761 0.0000 0.0000 24445.1459 -36669.4699 310.6521 -61114.6158 -36491.8722 311.4439 -121.2257 -107.2577 351239.6010 6.7433 6.4398 PRESSURE: 40187500 339.782 341.74 255.538 341.74 -19.5349 59.0988 255.538 59.0988 398.36 GPRESSURE: 40187500 371.815 361.15 272.527 262.395 60.1282 117.53 73.78 262.958 342.426 PRESSAVG: 40187500 -45.024 29.3558 20.2215 29.3558 -0.672459 -3.24698 20.2215 -3.24698 -8.83672 GPRESSAVG: 40187500 -45.1262 30.9083 21.6767 29.4857 -0.815476 -2.91308 19.0242 -3.4616 -8.16643 TIMING: 40187500 CPU: 14557.7, 0.00965088/step Wall: 14557.7, 0.00965088/step, 26.3053 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40187500 1857.5931 10480.4309 6882.3710 84.1291 -81180.8427 752.4589 0.0000 0.0000 24602.5883 -36521.2713 312.6529 -61123.8596 -36336.0590 311.3960 239.5358 258.1229 350754.3252 -18.1777 -18.0360 PRESSURE: 40188000 -6.30353 -142.116 185.968 -142.116 -71.3872 -298.306 185.968 -298.306 -242.047 GPRESSURE: 40188000 22.167 -224.808 -54.1455 -71.5422 -44.349 -304.305 88.2677 -134.836 -232.541 PRESSAVG: 40188000 44.4349 18.7439 103.13 18.7439 -37.3451 -56.4878 103.13 -56.4878 23.495 GPRESSAVG: 40188000 45.6853 17.2085 100.948 19.7417 -37.0848 -54.9654 102.746 -58.4138 22.8439 TIMING: 40188000 CPU: 14562.5, 0.0096973/step Wall: 14562.5, 0.0096973/step, 26.4305 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40188000 1945.5236 10520.9676 6910.2989 85.4276 -81165.6113 500.3209 0.0000 0.0000 24483.3070 -36719.7656 311.1371 -61203.0726 -36537.1598 311.8315 -106.5794 -84.9076 350307.9813 10.1949 10.4815 LDB: ============= START OF LOAD BALANCING ============== 14565.7 LDB: ============== END OF LOAD BALANCING =============== 14565.7 LDB: =============== DONE WITH MIGRATION ================ 14565.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14566.1 LDB: Largest compute 77 load 0.041909 is 12.7% of average load 0.330706 LDB: Average compute 0.012456 is 3.8% of average load 0.330706 LDB: TIME 14566.1 LOAD: AVG 0.330706 MAX 0.358205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14566.1 LOAD: AVG 0.330706 MAX 0.358205 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14566.1 LOAD: AVG 0.330706 MAX 0.349604 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14566.1 LDB: =============== DONE WITH MIGRATION ================ 14566.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40188500 -103.776 -252.23 -157.441 -252.23 71.9917 189.21 -157.441 189.21 -566.355 GPRESSURE: 40188500 24.6421 -362.758 -55.2492 -242.814 66.1632 292.704 -82.2952 246.657 -618.136 PRESSAVG: 40188500 4.14468 -26.0272 54.6334 -26.0272 -28.7378 -14.0002 54.6334 -14.0002 -6.72739 GPRESSAVG: 40188500 5.03844 -25.0555 55.8348 -25.0196 -27.7761 -16.1442 55.668 -14.4088 -6.28158 TIMING: 40188500 CPU: 14567.4, 0.00975078/step Wall: 14567.4, 0.00975078/step, 26.5749 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40188500 1881.7054 10688.7026 6868.5568 90.0129 -81483.6552 588.2309 0.0000 0.0000 24272.5861 -37093.8604 308.4592 -61366.4465 -36922.5056 310.8376 -199.3800 -175.7770 350281.1587 -10.4402 -9.6731 PRESSURE: 40189000 -361.634 -390.525 20.6782 -390.525 38.7653 115.108 20.6782 115.108 -975.877 GPRESSURE: 40189000 -353.185 -278.279 93.1304 -378.305 -56.4501 154.218 0.291331 365.926 -918.185 PRESSAVG: 40189000 36.2597 -25.6031 17.4677 -25.6031 -23.2641 -16.8166 17.4677 -16.8166 -5.73451 GPRESSAVG: 40189000 37.1972 -23.8541 17.0314 -24.0131 -22.2936 -17.1853 17.5196 -17.3844 -5.98162 TIMING: 40189000 CPU: 14572.3, 0.00972116/step Wall: 14572.3, 0.00972117/step, 26.4929 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40189000 1971.7583 10575.1432 6907.8105 91.1634 -81408.0225 432.2581 0.0000 0.0000 24490.6518 -36939.2374 311.2304 -61429.8891 -36770.9383 310.9600 -432.9151 -442.6067 350644.1039 2.4204 2.9740 PRESSURE: 40189500 -311.529 -232.246 -21.4374 -232.246 219.909 13.6979 -21.4374 13.6979 -448.527 GPRESSURE: 40189500 -294.045 -148.546 -54.1042 -168.792 175.734 -10.2451 -87.5876 -67.1362 -340.918 PRESSAVG: 40189500 20.4455 34.3438 -8.01423 34.3438 -23.2522 5.4019 -8.01423 5.4019 -7.3799 GPRESSAVG: 40189500 20.6397 34.6959 -7.99231 32.562 -23.0197 4.09186 -6.35141 6.29914 -7.2538 TIMING: 40189500 CPU: 14577.1, 0.00975756/step Wall: 14577.1, 0.00975756/step, 26.5907 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40189500 1897.8195 10261.7055 6917.0962 88.0360 -81243.5754 386.4919 0.0000 0.0000 24484.4373 -37207.9890 311.1514 -61692.4263 -37013.9643 310.3684 -180.0491 -153.0764 350771.9310 -3.3955 -3.2112 LDB: ============= START OF LOAD BALANCING ============== 14581.3 LDB: ============== END OF LOAD BALANCING =============== 14581.3 LDB: =============== DONE WITH MIGRATION ================ 14581.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14581.7 LDB: Largest compute 78 load 0.042590 is 12.9% of average load 0.331381 LDB: Average compute 0.012472 is 3.8% of average load 0.331381 LDB: TIME 14581.7 LOAD: AVG 0.331381 MAX 0.358296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14581.7 LOAD: AVG 0.331381 MAX 0.358296 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14581.7 LOAD: AVG 0.331381 MAX 0.350619 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14581.7 LDB: =============== DONE WITH MIGRATION ================ 14581.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40190000 303.706 -228.323 535.83 -228.323 -410.284 219.742 535.83 219.742 451.71 GPRESSURE: 40190000 285.634 -183.168 567.633 -211.8 -321.599 298.374 332.888 284.295 501.479 PRESSAVG: 40190000 28.6575 48.8054 -65.3594 48.8054 -81.56 -27.1393 -65.3594 -27.1393 -6.23784 GPRESSAVG: 40190000 28.091 49.3228 -62.4023 47.4962 -84.08 -24.8448 -62.7791 -28.0896 -5.71035 TIMING: 40190000 CPU: 14582, 0.00976987/step Wall: 14582, 0.00976987/step, 26.6229 hours remaining, 3890.511719 MB of memory 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 1870.8179 10556.8039 6884.2625 83.4121 -81373.7980 520.9066 0.0000 0.0000 24514.1539 -36943.4410 311.5291 -61457.5949 -36754.7316 309.9850 115.0440 155.1714 350719.8209 -19.7134 -20.5665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40190000 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: 40190500 15.2054 -128.584 300.034 -128.584 446.072 299.501 300.034 299.501 281.493 GPRESSURE: 40190500 9.67136 -148.566 383.6 -54.678 527.075 249.544 23.5254 278.244 273.621 PRESSAVG: 40190500 1.37669 6.8233 -28.8134 6.8233 -48.9276 -23.8575 -28.8134 -23.8575 30.6342 GPRESSAVG: 40190500 2.5975 6.66005 -30.4395 7.13255 -49.2066 -23.7056 -31.9448 -21.8237 29.8492 TIMING: 40190500 CPU: 14587, 0.00985578/step Wall: 14587, 0.00985578/step, 26.8556 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40190500 1922.0106 10509.8205 6875.0734 82.9979 -81793.6607 895.8028 0.0000 0.0000 24633.4908 -36874.4646 313.0456 -61507.9554 -36694.9280 310.6367 247.5902 270.1224 350110.1817 -5.6389 -5.5866 PRESSURE: 40191000 71.7675 117.413 34.8839 117.413 24.8337 410.607 34.8839 410.607 96.7793 GPRESSURE: 40191000 56.9697 132.738 -100.936 13.7681 35.8511 438.863 16.5519 334.944 76.6821 PRESSAVG: 40191000 -25.7023 48.4304 -35.2107 48.4304 -8.0068 54.0147 -35.2107 54.0147 -18.4266 GPRESSAVG: 40191000 -27.8319 48.3891 -34.4172 47.564 -8.31801 55.0506 -34.9654 50.8243 -17.3704 TIMING: 40191000 CPU: 14591.8, 0.00976345/step Wall: 14591.8, 0.00976345/step, 26.6027 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40191000 1923.2964 10381.4205 6877.6251 90.2858 -81589.4471 576.1755 0.0000 0.0000 24560.1742 -37180.4696 312.1139 -61740.6438 -37007.6364 309.9582 64.4602 56.5010 349397.1200 -17.3786 -17.8401 LDB: ============= START OF LOAD BALANCING ============== 14596.9 LDB: ============== END OF LOAD BALANCING =============== 14596.9 LDB: =============== DONE WITH MIGRATION ================ 14596.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14597.3 LDB: Largest compute 2527 load 0.043907 is 13.2% of average load 0.331729 LDB: Average compute 0.012490 is 3.8% of average load 0.331729 LDB: TIME 14597.3 LOAD: AVG 0.331729 MAX 0.353149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14597.4 LOAD: AVG 0.331729 MAX 0.353149 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14597.4 LOAD: AVG 0.331729 MAX 0.351136 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14597.4 LDB: =============== DONE WITH MIGRATION ================ 14597.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40191500 414.535 289.256 -53.2688 289.256 91.9343 85.9441 -53.2688 85.9441 67.4059 GPRESSURE: 40191500 351.284 262.729 100.829 211.568 158.545 120.65 27.3656 101.222 67.075 PRESSAVG: 40191500 27.6646 14.1996 37.2931 14.1996 -32.5246 50.7247 37.2931 50.7247 -6.38304 GPRESSAVG: 40191500 27.0475 15.4886 36.5035 14.1492 -31.6396 51.4826 36.9555 49.7454 -6.52409 TIMING: 40191500 CPU: 14596.7, 0.00977022/step Wall: 14596.7, 0.00977021/step, 26.6198 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40191500 1961.6428 10248.6963 6916.5740 98.9757 -81264.1932 437.8376 0.0000 0.0000 24436.2742 -37164.1927 310.5394 -61600.4668 -36984.8806 310.4619 191.2917 192.3013 351042.3725 -3.7477 -3.7054 PRESSURE: 40192000 -948.646 25.054 202.509 25.054 -600.804 73.4298 202.509 73.4298 452.15 GPRESSURE: 40192000 -746.048 291.669 193.108 50.779 -528.32 217.621 183.324 31.3619 250.243 PRESSAVG: 40192000 43.8481 34.4171 -86.0775 34.4171 6.96488 38.0276 -86.0775 38.0276 -7.76118 GPRESSAVG: 40192000 46.0894 34.5446 -87.1888 34.1664 7.15132 37.1064 -87.0047 38.5767 -6.89973 TIMING: 40192000 CPU: 14601.6, 0.00972708/step Wall: 14601.6, 0.00972708/step, 26.5009 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40192000 1910.6523 10289.0909 6955.0899 86.6097 -81406.7081 527.3920 0.0000 0.0000 24543.7659 -37094.1075 311.9054 -61637.8734 -36916.3179 309.7457 -365.7664 -341.3750 350693.9257 14.3506 15.4470 PRESSURE: 40192500 -774.372 133.421 24.2653 133.421 -279.416 -198.84 24.2653 -198.84 -643.823 GPRESSURE: 40192500 -619.981 136.526 -23.7296 228.789 -270.262 -130.065 84.0605 -38.4761 -750.332 PRESSAVG: 40192500 15.5625 -27.4931 -51.7348 -27.4931 -14.4061 -6.09917 -51.7348 -6.09917 35.9802 GPRESSAVG: 40192500 14.7724 -27.806 -48.7998 -28.6657 -14.7119 -6.5325 -50.279 -6.36842 34.2536 TIMING: 40192500 CPU: 14606.5, 0.00974775/step Wall: 14606.5, 0.00974775/step, 26.5558 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40192500 1888.7478 10240.3621 6883.9076 106.7192 -80991.5757 328.9517 0.0000 0.0000 24286.0597 -37256.8276 308.6304 -61542.8873 -37075.9664 309.0514 -565.8702 -546.8580 351473.4296 12.3789 11.4381 LDB: ============= START OF LOAD BALANCING ============== 14612.6 LDB: ============== END OF LOAD BALANCING =============== 14612.6 LDB: =============== DONE WITH MIGRATION ================ 14612.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14613 LDB: Largest compute 2465 load 0.044230 is 13.4% of average load 0.330873 LDB: Average compute 0.012487 is 3.8% of average load 0.330873 LDB: TIME 14613 LOAD: AVG 0.330873 MAX 0.357303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14613 LOAD: AVG 0.330873 MAX 0.357303 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14613 LOAD: AVG 0.330873 MAX 0.349944 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14613 LDB: =============== DONE WITH MIGRATION ================ 14613 Info: useSync: 1 useProxySync: 0 PRESSURE: 40193000 -133.155 57.3823 31.5595 57.3823 82.9611 -67.7009 31.5595 -67.7009 -90.4951 GPRESSURE: 40193000 -64.1527 3.39425 19.5454 -65.7839 98.0376 -142.534 8.73742 45.1727 -53.687 PRESSAVG: 40193000 53.2184 26.2723 -54.2709 26.2723 -44.2173 -1.11038 -54.2709 -1.11038 12.8848 GPRESSAVG: 40193000 52.8334 25.3579 -55.2541 26.0922 -44.5741 -0.603135 -56.8979 -2.0032 12.7431 TIMING: 40193000 CPU: 14611.4, 0.009839/step Wall: 14611.4, 0.009839/step, 26.8031 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40193000 1916.4635 10305.1529 6819.4694 93.8760 -81088.4898 439.3084 0.0000 0.0000 24433.5021 -37080.7175 310.5041 -61514.2196 -36900.4945 309.8172 -46.8962 -6.6007 350337.6315 7.2953 7.0008 PRESSURE: 40193500 41.2028 110.305 34.8315 110.305 -250.73 114.603 34.8315 114.603 71.0655 GPRESSURE: 40193500 88.3259 4.61451 89.1773 233.112 -341.015 -7.91519 175.673 223.574 193.936 PRESSAVG: 40193500 60.8643 23.733 14.3481 23.733 -52.4688 6.1413 14.3481 6.1413 10.432 GPRESSAVG: 40193500 60.5606 25.7568 13.7289 22.8611 -52.8723 5.92357 15.1457 6.73098 12.0041 TIMING: 40193500 CPU: 14616.3, 0.00980628/step Wall: 14616.3, 0.00980628/step, 26.7126 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40193500 1887.5386 10412.1451 6810.6357 91.8249 -80947.2985 248.9973 0.0000 0.0000 24480.5196 -37015.6373 311.1016 -61496.1569 -36828.2978 309.7520 -46.1540 -19.5844 350612.6472 6.2758 6.5641 PRESSURE: 40194000 -25.5073 409.34 -61.0052 409.34 766.978 -157.067 -61.0052 -157.067 700.22 GPRESSURE: 40194000 63.2239 297.833 -9.93977 318.5 708.902 -209.699 -147.125 -78.2919 700.575 PRESSAVG: 40194000 21.0876 -62.2648 -40.0316 -62.2648 -52.3471 -50.7107 -40.0316 -50.7107 -6.899 GPRESSAVG: 40194000 20.9003 -61.5357 -40.3114 -64.1564 -52.9588 -48.6568 -40.7625 -51.8478 -7.21907 TIMING: 40194000 CPU: 14621.1, 0.00973203/step Wall: 14621.1, 0.00973203/step, 26.509 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40194000 1876.8182 10436.2794 6805.0658 102.3881 -81361.7743 702.2886 0.0000 0.0000 24510.8984 -36928.0357 311.4877 -61438.9342 -36755.3199 310.6573 480.5634 490.9001 349332.3193 -12.7195 -13.0925 PRESSURE: 40194500 162.637 -253.481 183.427 -253.481 33.6875 290.119 183.427 290.119 943.671 GPRESSURE: 40194500 308.332 -35.5577 151.109 -158.973 -15.492 328.161 260.974 391.514 938.368 PRESSAVG: 40194500 11.358 36.6992 5.47716 36.6992 -44.6523 43.4017 5.47716 43.4017 -16.8847 GPRESSAVG: 40194500 9.86897 38.7165 6.73922 36.8651 -44.4324 41.9213 3.34608 44.2661 -17.2908 TIMING: 40194500 CPU: 14626, 0.00974879/step Wall: 14626, 0.00974878/step, 26.5533 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40194500 1924.0051 10367.6584 6892.5270 95.8261 -81436.2922 466.9230 0.0000 0.0000 24627.3792 -37061.9734 312.9679 -61689.3526 -36885.8657 310.6731 379.9984 410.4026 349021.4806 -16.7263 -17.2848 LDB: ============= START OF LOAD BALANCING ============== 14628.2 LDB: ============== END OF LOAD BALANCING =============== 14628.2 LDB: =============== DONE WITH MIGRATION ================ 14628.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14628.6 LDB: Largest compute 2465 load 0.047439 is 14.3% of average load 0.332444 LDB: Average compute 0.012513 is 3.8% of average load 0.332444 LDB: TIME 14628.6 LOAD: AVG 0.332444 MAX 0.359829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14628.6 LOAD: AVG 0.332444 MAX 0.359829 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14628.6 LOAD: AVG 0.332444 MAX 0.35216 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14628.6 LDB: =============== DONE WITH MIGRATION ================ 14628.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40195000 393.81 -138.19 124.227 -138.19 -24.4523 -125.65 124.227 -125.65 -256.544 GPRESSURE: 40195000 282.304 -119.402 172.406 -57.6444 -1.32764 -53.4018 -74.0848 -8.69819 -137.275 PRESSAVG: 40195000 30.2442 57.0987 -5.45348 57.0987 23.9425 20.5881 -5.45348 20.5881 2.05932 GPRESSAVG: 40195000 29.451 57.8188 -4.73791 57.4724 25.4304 20.5486 -4.29877 19.3339 1.68295 TIMING: 40195000 CPU: 14630.9, 0.00982614/step Wall: 14630.9, 0.00982614/step, 26.7626 hours remaining, 3890.511719 MB of memory 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 1876.7107 10575.6500 6943.9627 91.7465 -81717.6715 759.1886 0.0000 0.0000 24274.4380 -37195.9750 308.4827 -61470.4130 -37018.3240 310.4750 37.6045 47.9004 348896.8624 18.7487 18.8548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40195000 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: 40195500 319.158 -96.0677 -215.805 -96.0677 200.431 254.905 -215.805 254.905 610.443 GPRESSURE: 40195500 398.597 -56.8505 -18.7711 -41.4899 237.739 129.45 -159.447 100.139 550.791 PRESSAVG: 40195500 36.7311 34.1492 -35.4688 34.1492 -7.06878 23.5296 -35.4688 23.5296 16.6749 GPRESSAVG: 40195500 36.0467 34.9278 -37.7532 34.3425 -6.99003 22.9809 -33.3419 24.1868 16.2608 TIMING: 40195500 CPU: 14635.8, 0.00976397/step Wall: 14635.8, 0.00976397/step, 26.5919 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40195500 1913.3929 10358.5253 6887.8273 102.7299 -81790.7223 795.2938 0.0000 0.0000 24226.9062 -37506.0471 307.8787 -61732.9532 -37322.1043 308.6702 376.6774 395.7091 348911.3668 15.4457 15.1058 PRESSURE: 40196000 242.851 -480.121 -198.283 -480.121 940.997 -92.8384 -198.283 -92.8384 -57.9444 GPRESSURE: 40196000 433.81 -491.208 -129.67 -384.671 900.673 -105.7 -269.119 -187.957 -122.696 PRESSAVG: 40196000 13.005 -40.1976 -72.4154 -40.1976 -51.2523 45.5245 -72.4154 45.5245 -5.4333 GPRESSAVG: 40196000 14.1511 -39.4948 -72.2612 -40.4245 -51.362 44.7508 -72.1882 43.5386 -5.71414 TIMING: 40196000 CPU: 14640.7, 0.00976475/step Wall: 14640.7, 0.00976475/step, 26.5927 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40196000 1946.7476 10469.3677 6902.2017 96.8978 -81691.0933 839.1077 0.0000 0.0000 24416.6370 -37020.1337 310.2898 -61436.7708 -36848.9788 309.2714 375.3012 403.9289 350006.1500 -14.5602 -14.3083 LDB: ============= START OF LOAD BALANCING ============== 14643.9 LDB: ============== END OF LOAD BALANCING =============== 14643.9 LDB: =============== DONE WITH MIGRATION ================ 14643.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14644.3 LDB: Largest compute 2465 load 0.046414 is 14.0% of average load 0.331115 LDB: Average compute 0.012472 is 3.8% of average load 0.331115 LDB: TIME 14644.3 LOAD: AVG 0.331115 MAX 0.357662 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14644.3 LOAD: AVG 0.331115 MAX 0.357662 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14644.3 LOAD: AVG 0.331115 MAX 0.350429 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14644.3 LDB: =============== DONE WITH MIGRATION ================ 14644.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40196500 -108.813 367.688 70.5855 367.688 -284.274 -53.2685 70.5855 -53.2685 -162.536 GPRESSURE: 40196500 -88.2938 4.18551 -209.758 96.414 -321.169 -54.1126 47.4955 -47.1165 -39.7768 PRESSAVG: 40196500 108.264 -48.2398 26.1506 -48.2398 -66.1605 -31.7174 26.1506 -31.7174 16.8472 GPRESSAVG: 40196500 109.098 -51.2121 28.3335 -47.3889 -65.5658 -30.0784 25.1262 -31.2408 19.1704 TIMING: 40196500 CPU: 14645.6, 0.00978415/step Wall: 14645.6, 0.00978415/step, 26.6441 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40196500 1903.3667 10633.5291 6877.2788 88.8065 -81280.9909 562.0562 0.0000 0.0000 24464.0494 -36751.9043 310.8923 -61215.9536 -36566.8804 311.4201 -185.2075 -149.7464 351171.5099 19.6504 20.9009 PRESSURE: 40197000 331.043 39.234 -22.2606 39.234 410.167 134.356 -22.2606 134.356 171.447 GPRESSURE: 40197000 279.088 -82.0639 -90.2583 47.8585 552.519 196.515 -84.1792 173.463 149.815 PRESSAVG: 40197000 100.549 -71.8906 79.5415 -71.8906 -86.433 -21.8242 79.5415 -21.8242 3.62471 GPRESSAVG: 40197000 99.2841 -71.3492 79.6548 -72.3281 -84.727 -21.6333 78.159 -20.9803 2.24207 TIMING: 40197000 CPU: 14650.4, 0.00970445/step Wall: 14650.4, 0.00970445/step, 26.4258 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40197000 1912.5030 10405.1533 6815.9955 85.1045 -81609.0581 758.3348 0.0000 0.0000 24456.5017 -37175.4653 310.7964 -61631.9669 -36995.5024 311.0441 304.2188 327.1408 350454.8386 5.9135 5.5997 PRESSURE: 40197500 -227.278 64.1842 492.081 64.1841 -640.07 36.1395 492.081 36.1395 -198.276 GPRESSURE: 40197500 -362.694 57.1119 343.486 -1.57647 -528.016 17.7722 202.813 -50.768 -125.236 PRESSAVG: 40197500 56.5957 -21.3414 11.007 -21.3414 -48.7819 -9.46693 11.007 -9.46693 -25.6403 GPRESSAVG: 40197500 58.8705 -20.3785 10.3967 -22.4585 -49.1736 -8.48514 11.1756 -9.41442 -24.2654 TIMING: 40197500 CPU: 14655.3, 0.00969859/step Wall: 14655.3, 0.00969859/step, 26.4084 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40197500 1880.7906 10468.5566 6838.5973 77.4956 -81351.6493 534.6524 0.0000 0.0000 24299.5137 -37252.0431 308.8014 -61551.5568 -37078.2204 308.8033 -355.2080 -338.6489 351453.6288 -5.9422 -4.8562 LDB: ============= START OF LOAD BALANCING ============== 14659.4 LDB: ============== END OF LOAD BALANCING =============== 14659.4 LDB: =============== DONE WITH MIGRATION ================ 14659.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14659.8 LDB: Largest compute 2528 load 0.045965 is 13.9% of average load 0.329727 LDB: Average compute 0.012479 is 3.8% of average load 0.329727 LDB: TIME 14659.8 LOAD: AVG 0.329727 MAX 0.355994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14659.8 LOAD: AVG 0.329727 MAX 0.355994 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14659.8 LOAD: AVG 0.329727 MAX 0.349298 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14659.8 LDB: =============== DONE WITH MIGRATION ================ 14659.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40198000 292.399 -285.118 -90.4336 -285.118 -558.109 -30.4642 -90.4336 -30.4642 -66.4525 GPRESSURE: 40198000 207.978 -197.327 -118.581 -247.407 -531.036 112.568 21.0541 -198.393 -5.19323 PRESSAVG: 40198000 44.1888 -4.71938 17.0013 -4.71938 -48.226 25.0264 17.0013 25.0264 18.9096 GPRESSAVG: 40198000 44.0038 -5.39037 18.4262 -4.79927 -45.0617 23.5602 17.1618 25.1762 17.9619 TIMING: 40198000 CPU: 14660.2, 0.00981827/step Wall: 14660.2, 0.00981827/step, 26.733 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40198000 1944.1444 10466.1230 6825.5614 110.8324 -81378.5744 691.5024 0.0000 0.0000 24415.0409 -36925.3699 310.2695 -61340.4107 -36746.6800 309.3219 -110.7206 -109.4170 350760.8414 4.9575 5.6347 PRESSURE: 40198500 134.218 -263.624 -11.609 -263.624 -92.0281 -502.414 -11.609 -502.414 726.61 GPRESSURE: 40198500 287.067 -42.978 11.291 -342.175 -37.9538 -516.251 73.3612 -350.756 565.333 PRESSAVG: 40198500 62.0905 -14.2584 -17.4022 -14.2584 -37.5298 -12.2257 -17.4022 -12.2257 9.86998 GPRESSAVG: 40198500 60.8534 -16.6091 -17.1703 -13.5794 -36.5166 -10.7497 -17.4312 -13.3741 9.42468 TIMING: 40198500 CPU: 14665.1, 0.00973286/step Wall: 14665.1, 0.00973285/step, 26.499 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40198500 1917.7358 10479.4304 6850.0973 98.0354 -81313.1997 713.5439 0.0000 0.0000 24440.2268 -36814.1301 310.5896 -61254.3569 -36631.9455 310.4257 256.2666 271.4819 350676.7903 11.4769 11.2538 PRESSURE: 40199000 39.8885 -100.519 -15.6557 -100.519 354.351 64.3271 -15.6557 64.3271 369.718 GPRESSURE: 40199000 136.095 25.7713 12.9581 -87.8026 402.824 201.446 -145.157 162.744 281.501 PRESSAVG: 40199000 30.8607 -5.77557 16.086 -5.77557 -5.35603 7.57168 16.086 7.57168 0.0627111 GPRESSAVG: 40199000 30.2547 -4.17732 16.8202 -3.71939 -4.84054 6.47091 14.1317 9.05895 -0.754996 TIMING: 40199000 CPU: 14669.9, 0.00972832/step Wall: 14669.9, 0.00972833/step, 26.4854 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40199000 1848.3347 10422.9571 6883.9638 83.9699 -81371.1205 651.4034 0.0000 0.0000 24554.7303 -36925.7614 312.0447 -61480.4917 -36745.1804 310.9871 254.6523 273.4734 349789.1092 8.5225 8.2197 LDB: ============= START OF LOAD BALANCING ============== 14675.1 LDB: ============== END OF LOAD BALANCING =============== 14675.1 LDB: =============== DONE WITH MIGRATION ================ 14675.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14675.4 LDB: Largest compute 2465 load 0.046669 is 14.1% of average load 0.329832 LDB: Average compute 0.012436 is 3.8% of average load 0.329832 LDB: TIME 14675.4 LOAD: AVG 0.329832 MAX 0.367365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14675.4 LOAD: AVG 0.329832 MAX 0.367365 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14675.4 LOAD: AVG 0.329832 MAX 0.348065 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14675.4 LDB: =============== DONE WITH MIGRATION ================ 14675.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40199500 -75.1075 -43.2309 150.329 -43.2309 421.578 250.131 150.329 250.131 135.728 GPRESSURE: 40199500 26.6096 77.7799 301.934 -12.8636 388.897 165.145 11.8432 171.551 131.065 PRESSAVG: 40199500 4.97488 0.94082 -38.8685 0.94082 -1.63746 61.2756 -38.8685 61.2756 13.3696 GPRESSAVG: 40199500 5.91686 -0.243426 -40.159 1.0754 -2.19096 63.6012 -38.6938 59.3866 13.3365 TIMING: 40199500 CPU: 14674.8, 0.00975864/step Wall: 14674.8, 0.00975864/step, 26.5665 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40199500 1830.3974 10376.2410 6882.8966 93.2078 -81678.0934 738.8197 0.0000 0.0000 24567.5897 -37188.9411 312.2081 -61756.5308 -37024.5504 310.2319 160.7329 182.1904 349625.1743 5.5690 5.6875 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 51.2807 -353.154 -333.595 -353.154 297.918 201.063 -333.595 201.063 472.728 GPRESSURE: 40200000 31.3363 -431.176 -105.318 -286.811 384.903 333.586 -181.996 113.763 467.853 PRESSAVG: 40200000 51.1112 14.7723 -76.1067 14.7723 -54.7523 -24.2744 -76.1067 -24.2744 -28.4324 GPRESSAVG: 40200000 52.4698 17.7287 -75.7239 15.2032 -55.5541 -24.7723 -74.9464 -22.0042 -29.994 TIMING: 40200000 CPU: 14679.7, 0.00979023/step Wall: 14679.7, 0.00979023/step, 26.6512 hours remaining, 3890.511719 MB of memory 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 1880.5566 10360.3460 6902.0039 98.1731 -81366.8849 690.0453 0.0000 0.0000 24306.0357 -37129.7242 308.8843 -61435.7600 -36956.2279 309.0869 273.9756 294.6973 349956.0252 -10.6911 -11.0261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40200000 PRESSURE: 40200500 -118.966 243.033 430.714 243.033 83.0768 56.008 430.714 56.008 -127.748 GPRESSURE: 40200500 -189.041 158.189 514.693 395.33 154.709 36.3552 267.323 -11.5511 -50.725 PRESSAVG: 40200500 43.0167 -35.9151 -16.5266 -35.9151 -40.7337 -12.5806 -16.5266 -12.5806 20.7361 GPRESSAVG: 40200500 42.7849 -37.3319 -16.7768 -34.8788 -39.9335 -12.1738 -16.2583 -12.2963 20.7682 TIMING: 40200500 CPU: 14684.5, 0.00962578/step Wall: 14684.5, 0.00962578/step, 26.2022 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40200500 1907.6220 10412.0607 6897.6947 90.2900 -81323.0010 602.2987 0.0000 0.0000 24230.6738 -37182.3610 307.9266 -61413.0349 -36998.7322 309.3517 -54.5457 -28.3523 350500.0667 7.6730 7.8732 LDB: ============= START OF LOAD BALANCING ============== 14690.6 LDB: ============== END OF LOAD BALANCING =============== 14690.6 LDB: =============== DONE WITH MIGRATION ================ 14690.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14691 LDB: Largest compute 2463 load 0.043915 is 13.3% of average load 0.331250 LDB: Average compute 0.012432 is 3.8% of average load 0.331250 LDB: TIME 14691 LOAD: AVG 0.33125 MAX 0.361972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14691 LOAD: AVG 0.33125 MAX 0.361972 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14691 LOAD: AVG 0.33125 MAX 0.350519 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14691 LDB: =============== DONE WITH MIGRATION ================ 14691 Info: useSync: 1 useProxySync: 0 PRESSURE: 40201000 -362.983 75.6915 188.629 75.6915 -541.827 29.5609 188.629 29.5609 -173.958 GPRESSURE: 40201000 -364.665 -4.82252 108.191 87.2572 -419.142 167.6 248.983 -141.922 -261.109 PRESSAVG: 40201000 -8.6293 25.3149 -5.80289 25.3149 0.0385973 27.9635 -5.80289 27.9635 -32.1841 GPRESSAVG: 40201000 -8.81646 26.0932 -4.56941 23.3474 0.376687 28.2609 -5.47621 27.1693 -32.0436 TIMING: 40201000 CPU: 14689.4, 0.0097412/step Wall: 14689.4, 0.0097412/step, 26.515 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40201000 1880.4460 10341.6130 6873.5526 85.6809 -81377.7845 471.1761 0.0000 0.0000 24440.0629 -37285.2529 310.5875 -61725.3158 -37105.4442 308.9184 -359.5897 -348.3054 350498.4766 -13.5916 -13.4944 PRESSURE: 40201500 96.8397 16.6785 -259.175 16.6785 352.379 -112.375 -259.175 -112.375 30.305 GPRESSURE: 40201500 108.834 3.86104 -208.097 -59.9181 430.528 -240.729 6.66617 -105.493 102.632 PRESSAVG: 40201500 -22.2557 3.97359 -5.55082 3.97359 30.9206 -30.7454 -5.55082 -30.7454 15.7518 GPRESSAVG: 40201500 -22.0161 1.3805 -4.21371 5.249 32.9156 -31.0185 -4.79172 -27.0849 16.4002 TIMING: 40201500 CPU: 14694.3, 0.00974037/step Wall: 14694.3, 0.00974037/step, 26.5114 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40201500 1872.3304 10456.4884 6901.6977 86.6298 -81268.8954 456.7405 0.0000 0.0000 24442.8422 -37052.1664 310.6228 -61495.0086 -36876.2429 309.8193 159.8412 213.9980 350834.1212 8.1389 9.0999 PRESSURE: 40202000 -279.583 0.149714 -243.306 0.149715 432.984 -229.695 -243.306 -229.695 356.105 GPRESSURE: 40202000 -230.714 41.9304 -358.783 -161.298 445.005 -204.211 -180.318 -132.576 344.53 PRESSAVG: 40202000 -23.2185 -53.165 -40.0312 -53.165 4.5625 15.5745 -40.0312 15.5745 25.2001 GPRESSAVG: 40202000 -22.8777 -53.8545 -39.021 -55.7344 6.44974 15.6018 -38.9909 14.0134 24.9627 TIMING: 40202000 CPU: 14699.1, 0.00972382/step Wall: 14699.1, 0.00972382/step, 26.465 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40202000 1923.9925 10401.6025 6979.2333 92.4507 -81484.7602 695.5023 0.0000 0.0000 24377.9868 -37013.9920 309.7986 -61391.9788 -36832.4126 310.2649 169.8356 186.2736 349513.5099 2.1814 2.8449 PRESSURE: 40202500 -724.656 145.14 52.6809 145.14 -439.605 346.655 52.6809 346.655 -74.6275 GPRESSURE: 40202500 -620.247 247.526 -33.2179 186.367 -478.762 325.146 -47.1983 340.658 -132.688 PRESSAVG: 40202500 11.9233 -11.4098 5.8622 -11.4098 -29.2429 48.6569 5.8622 48.6569 -14.5225 GPRESSAVG: 40202500 11.7259 -10.8427 3.73449 -10.4946 -30.5438 49.2082 5.71162 46.8163 -14.2093 TIMING: 40202500 CPU: 14704, 0.00977747/step Wall: 14704, 0.00977748/step, 26.6097 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40202500 1912.3168 10490.7147 6953.1350 89.2536 -81139.0734 356.9479 0.0000 0.0000 24274.6498 -37062.0555 308.4854 -61336.7054 -36887.0081 308.9312 -412.9628 -410.5655 351091.9503 -10.6140 -11.0091 LDB: ============= START OF LOAD BALANCING ============== 14706.2 LDB: ============== END OF LOAD BALANCING =============== 14706.2 LDB: =============== DONE WITH MIGRATION ================ 14706.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14706.6 LDB: Largest compute 2465 load 0.044158 is 13.4% of average load 0.330542 LDB: Average compute 0.012471 is 3.8% of average load 0.330542 LDB: TIME 14706.6 LOAD: AVG 0.330542 MAX 0.358175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14706.6 LOAD: AVG 0.330542 MAX 0.358175 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14706.6 LOAD: AVG 0.330542 MAX 0.3494 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14706.6 LDB: =============== DONE WITH MIGRATION ================ 14706.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40203000 624.09 -318.899 29.9612 -318.899 295.773 -135.645 29.9612 -135.645 634.676 GPRESSURE: 40203000 722.212 -284.049 48.8811 -231.712 231.098 50.6064 151.506 -52.2239 657.645 PRESSAVG: 40203000 2.54782 12.7776 38.473 12.7776 -14.6108 49.8975 38.473 49.8975 8.95945 GPRESSAVG: 40203000 3.29995 14.0229 36.1148 12.9547 -14.4666 51.1467 39.521 49.7499 10.9501 TIMING: 40203000 CPU: 14708.9, 0.00979381/step Wall: 14708.9, 0.0097938/step, 26.6527 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40203000 1831.7209 10418.2483 6946.8515 97.3292 -81463.9393 762.6719 0.0000 0.0000 24461.6943 -36945.4233 310.8624 -61407.1175 -36768.4902 309.6927 518.1799 536.9848 349491.5320 -1.0345 -0.0722 PRESSURE: 40203500 -201.447 228.874 87.469 228.874 58.3396 52.2599 87.469 52.2599 283.535 GPRESSURE: 40203500 -62.5753 113.16 80.9918 208.192 -1.5648 56.1482 47.5231 -139.361 298.694 PRESSAVG: 40203500 13.5838 -9.59948 -6.30794 -9.59948 -19.2445 -63.3109 -6.30794 -63.3109 14.7474 GPRESSAVG: 40203500 13.2925 -8.44834 -6.41114 -10.4355 -18.6805 -61.9649 -6.92143 -63.6896 14.8126 TIMING: 40203500 CPU: 14713.8, 0.0097553/step Wall: 14713.8, 0.0097553/step, 26.5466 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40203500 1906.4960 10472.3154 6890.6795 96.5762 -81151.5640 456.9981 0.0000 0.0000 24525.1771 -36803.3217 311.6691 -61328.4988 -36630.1567 311.5077 46.8092 78.1848 349219.7340 3.0289 3.1415 PRESSURE: 40204000 -579.723 247.991 148.828 247.991 -508.192 -72.4899 148.828 -72.4899 -316.965 GPRESSURE: 40204000 -521.853 372.834 315.007 173.557 -445.116 1.99181 37.9646 -152.491 -368.053 PRESSAVG: 40204000 56.8366 2.08615 66.2578 2.08615 -66.827 50.6344 66.2578 50.6344 -14.3679 GPRESSAVG: 40204000 58.4103 1.13679 64.2222 3.12736 -66.648 50.3315 66.8053 50.1197 -13.7923 TIMING: 40204000 CPU: 14718.7, 0.00974661/step Wall: 14718.7, 0.00974661/step, 26.5216 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40204000 1918.4504 10453.6702 6914.6682 91.7311 -80947.0696 218.4806 0.0000 0.0000 24353.0598 -36997.0094 309.4819 -61350.0691 -36808.4430 310.5428 -468.2933 -445.0072 351693.1436 -8.1194 -7.3433 LDB: ============= START OF LOAD BALANCING ============== 14721.8 LDB: ============== END OF LOAD BALANCING =============== 14721.8 LDB: =============== DONE WITH MIGRATION ================ 14721.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14722.2 LDB: Largest compute 77 load 0.044323 is 13.4% of average load 0.330730 LDB: Average compute 0.012494 is 3.8% of average load 0.330730 LDB: TIME 14722.2 LOAD: AVG 0.33073 MAX 0.355074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14722.2 LOAD: AVG 0.33073 MAX 0.355074 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14722.2 LOAD: AVG 0.33073 MAX 0.349879 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14722.2 LDB: =============== DONE WITH MIGRATION ================ 14722.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40204500 360.783 -0.859929 -65.1712 -0.859929 -510.732 149.76 -65.1712 149.76 -417.258 GPRESSURE: 40204500 222.422 3.53518 -6.64722 82.6607 -440.307 168.864 176.486 224.356 -298.28 PRESSAVG: 40204500 28.3835 -38.6452 -16.8703 -38.6452 -58.8672 64.563 -16.8703 64.563 -33.2313 GPRESSAVG: 40204500 28.0601 -35.8537 -16.2111 -41.0888 -59.7184 65.8798 -19.8841 63.6016 -33.968 TIMING: 40204500 CPU: 14723.5, 0.00976534/step Wall: 14723.5, 0.00976534/step, 26.5712 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40204500 1904.2648 10379.8920 6840.4078 93.3668 -81291.6590 610.1661 0.0000 0.0000 24359.1462 -37104.4153 309.5592 -61463.5615 -36927.3362 310.2367 -189.0692 -172.0548 352090.5110 -21.2383 -21.8754 WRITING COORDINATES TO DCD FILE AT STEP 40205000 WRITING COORDINATES TO RESTART FILE AT STEP 40205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40205000 130.395 138.801 109.387 138.801 -166.898 -258.734 109.387 -258.734 81.2177 GPRESSURE: 40205000 128.613 -62.6659 75.6447 38.7491 -77.881 -364.506 -6.82899 -134.595 59.8523 PRESSAVG: 40205000 64.6921 -23.9861 51.4007 -23.9861 -71.4695 2.25158 51.4007 2.25158 -24.957 GPRESSAVG: 40205000 65.2658 -24.1203 52.3807 -23.304 -72.41 1.96648 52.6127 3.31952 -25.3896 TIMING: 40205000 CPU: 14728.4, 0.00974687/step Wall: 14728.4, 0.00974687/step, 26.5196 hours remaining, 3890.511719 MB of memory 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 1974.9243 10367.6792 6906.2359 86.6142 -81292.8829 522.2256 0.0000 0.0000 24364.4025 -37070.8010 309.6260 -61435.2036 -36894.5397 310.6866 14.9052 36.8615 350551.0327 -10.5782 -10.8446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40205000 WRITING VELOCITIES TO RESTART FILE AT STEP 40205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40205500 -91.9589 342.289 4.13679 342.289 -357.019 44.9321 4.13679 44.9321 -42.7279 GPRESSURE: 40205500 -110.489 306.198 -135.743 112.403 -476.429 53.4778 25.4362 93.8506 106.794 PRESSAVG: 40205500 47.8861 1.91461 -40.6008 1.91461 -39.9653 51.3931 -40.6008 51.3931 6.60976 GPRESSAVG: 40205500 46.8988 0.618489 -41.2723 3.03679 -39.5273 51.6112 -40.2862 52.1543 5.00415 TIMING: 40205500 CPU: 14733.3, 0.00978562/step Wall: 14733.3, 0.00978562/step, 26.6237 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40205500 1887.3511 10463.1453 6945.4284 83.7824 -81480.1338 526.2457 0.0000 0.0000 24431.4473 -37142.7335 310.4780 -61574.1809 -36970.5289 309.4002 -163.9019 -160.0414 349949.4075 4.8435 4.1252 LDB: ============= START OF LOAD BALANCING ============== 14737.4 LDB: ============== END OF LOAD BALANCING =============== 14737.4 LDB: =============== DONE WITH MIGRATION ================ 14737.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14737.8 LDB: Largest compute 77 load 0.043243 is 13.1% of average load 0.329946 LDB: Average compute 0.012431 is 3.8% of average load 0.329946 LDB: TIME 14737.8 LOAD: AVG 0.329946 MAX 0.358097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14737.9 LOAD: AVG 0.329946 MAX 0.358097 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14737.9 LOAD: AVG 0.329946 MAX 0.348765 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14737.9 LDB: =============== DONE WITH MIGRATION ================ 14737.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40206000 -398.067 -74.563 -11.9797 -74.563 -182.668 -337.611 -11.9797 -337.611 171.447 GPRESSURE: 40206000 -292.967 -184.054 -191.616 106.832 -70.6037 -241.109 189.985 -234.833 117.544 PRESSAVG: 40206000 11.027 8.91881 -38.889 8.91881 -58.7142 -14.2606 -38.889 -14.2606 13.9001 GPRESSAVG: 40206000 11.7427 8.43603 -37.9031 7.50347 -58.2136 -15.3999 -39.3276 -14.9314 13.9928 TIMING: 40206000 CPU: 14738.2, 0.00973593/step Wall: 14738.2, 0.00973593/step, 26.4871 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40206000 1888.9388 10357.0295 6936.5468 92.6539 -81504.9098 750.2466 0.0000 0.0000 24298.6702 -37180.8241 308.7907 -61479.4943 -37003.9483 308.8267 -136.4293 -82.0089 352838.3246 -11.2624 -10.8260 PRESSURE: 40206500 -183.885 -135.184 20.1647 -135.184 -182.868 -163.866 20.1647 -163.866 212.279 GPRESSURE: 40206500 -89.0064 -148.421 52.5497 -124.39 -144.138 -106.081 77.6607 -21.0653 218.922 PRESSAVG: 40206500 62.3135 -5.14948 -21.306 -5.14948 -49.8956 -28.2188 -21.306 -28.2188 15.1849 GPRESSAVG: 40206500 61.5028 -2.9844 -21.8533 -4.95247 -50.9648 -26.9255 -20.3349 -26.8957 13.5984 TIMING: 40206500 CPU: 14743, 0.00963523/step Wall: 14743, 0.00963523/step, 26.2118 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40206500 1838.0220 10450.3670 6890.1582 101.3902 -81394.9615 650.9092 0.0000 0.0000 24504.0036 -36960.1113 311.4001 -61464.1149 -36766.3188 309.6609 -51.4914 -4.7407 351980.4040 9.2009 8.0455 PRESSURE: 40207000 -348.527 -150.333 365.223 -150.333 -284.324 -171.814 365.223 -171.814 520.426 GPRESSURE: 40207000 -403.718 21.411 250.387 -96.1035 -100.918 -46.0444 415.676 -65.5354 440.483 PRESSAVG: 40207000 41.0812 20.9734 -11.4869 20.9734 -48.6195 -43.8984 -11.4869 -43.8984 7.01157 GPRESSAVG: 40207000 42.5455 21.2187 -12.5423 19.9742 -48.2869 -43.9368 -12.2058 -46.5888 7.45927 TIMING: 40207000 CPU: 14747.9, 0.00977426/step Wall: 14747.9, 0.00977426/step, 26.5887 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40207000 1908.5074 10381.5989 6880.6265 99.0155 -81127.6950 470.3709 0.0000 0.0000 24364.7184 -37022.8575 309.6300 -61387.5758 -36842.6538 309.8085 -37.4751 -21.3843 351024.0316 -0.1756 0.5726 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 2465 load 0.047213 is 14.3% of average load 0.330116 LDB: Average compute 0.012407 is 3.8% of average load 0.330116 LDB: TIME 14753.3 LOAD: AVG 0.330116 MAX 0.361745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14753.3 LOAD: AVG 0.330116 MAX 0.361745 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14753.3 LOAD: AVG 0.330116 MAX 0.349533 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14753.3 LDB: =============== DONE WITH MIGRATION ================ 14753.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40207500 -17.4953 15.4522 12.8622 15.4522 580.181 -263.053 12.8622 -263.053 281.864 GPRESSURE: 40207500 148.512 15.3292 -9.59354 36.5025 386.176 -248.572 -107.428 -219.74 359.247 PRESSAVG: 40207500 29.1247 -25.2872 -20.7744 -25.2872 -42.4345 15.6175 -20.7744 15.6175 16.5191 GPRESSAVG: 40207500 28.7683 -29.0304 -21.2841 -24.9053 -43.437 15.3078 -22.2339 17.3164 16.4501 TIMING: 40207500 CPU: 14752.7, 0.00961513/step Wall: 14752.7, 0.00961513/step, 26.1545 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40207500 1942.6222 10464.8683 6943.7616 93.3973 -81525.7159 943.7507 0.0000 0.0000 24371.8594 -36765.4565 309.7208 -61137.3159 -36583.1123 310.5630 281.5167 297.9784 351235.3441 1.0698 0.5938 PRESSURE: 40208000 227.64 359.132 336.968 359.132 -216.432 -255.542 336.968 -255.542 244.831 GPRESSURE: 40208000 85.8326 317.145 277.665 425.011 -65.9683 -89.6289 257.527 -266.144 355.169 PRESSAVG: 40208000 -1.24647 -6.77367 -40.6135 -6.77367 -19.9637 5.87798 -40.6135 5.87798 -18.6427 GPRESSAVG: 40208000 -3.91012 -5.55322 -40.5613 -6.56277 -18.1722 6.76388 -40.0588 5.40642 -19.514 TIMING: 40208000 CPU: 14757.5, 0.00970906/step Wall: 14757.5, 0.00970906/step, 26.4086 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40208000 1942.8346 10462.3961 6912.0028 87.9887 -81418.8782 782.0378 0.0000 0.0000 24467.7213 -36763.8968 310.9390 -61231.6182 -36586.3922 311.8741 85.3461 125.0112 351391.9199 -13.2843 -13.8655 PRESSURE: 40208500 -515.29 38.3383 229.351 38.3383 20.3964 -168.896 229.351 -168.896 -360.93 GPRESSURE: 40208500 -320.797 243.949 138.88 79.2468 -1.26681 -175.839 235.484 -69.5159 -494.105 PRESSAVG: 40208500 -14.3201 -67.9162 45.0336 -67.9162 -20.8609 -1.08536 45.0336 -1.08536 2.84682 GPRESSAVG: 40208500 -12.5262 -67.721 44.1289 -68.2461 -22.516 1.02074 43.6292 -1.69889 3.18514 TIMING: 40208500 CPU: 14762.4, 0.00975876/step Wall: 14762.4, 0.00975876/step, 26.5425 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40208500 1959.2862 10631.1735 6895.5171 86.1832 -81283.3697 675.7836 0.0000 0.0000 24319.2492 -36716.1770 309.0522 -61035.4262 -36529.5801 311.1987 -285.2746 -272.0562 351654.3468 -10.7781 -10.6190 LDB: ============= START OF LOAD BALANCING ============== 14768.5 LDB: ============== END OF LOAD BALANCING =============== 14768.5 LDB: =============== DONE WITH MIGRATION ================ 14768.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14768.9 LDB: Largest compute 2463 load 0.044481 is 13.5% of average load 0.329369 LDB: Average compute 0.012424 is 3.8% of average load 0.329369 LDB: TIME 14768.9 LOAD: AVG 0.329369 MAX 0.356919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14768.9 LOAD: AVG 0.329369 MAX 0.356919 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14768.9 LOAD: AVG 0.329369 MAX 0.34866 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14768.9 LDB: =============== DONE WITH MIGRATION ================ 14768.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40209000 -16.8322 -208.787 -24.2585 -208.787 96.9702 142.329 -24.2585 142.329 -7.31799 GPRESSURE: 40209000 67.8452 -266.563 -35.9955 -283.466 11.6823 150.195 15.2635 112.816 26.6014 PRESSAVG: 40209000 23.9845 -40.7473 36.0365 -40.7473 -31.7426 5.58731 36.0365 5.58731 16.0775 GPRESSAVG: 40209000 23.0392 -43.0817 35.4286 -40.0853 -31.5742 5.10821 37.4621 6.47022 16.3774 TIMING: 40209000 CPU: 14767.3, 0.00972697/step Wall: 14767.3, 0.00972697/step, 26.4547 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40209000 1916.9550 10467.9558 6987.3661 89.3483 -81205.3563 603.1922 0.0000 0.0000 24353.4808 -36787.0580 309.4872 -61140.5388 -36617.2382 310.6271 24.2733 35.3763 351719.5328 2.7731 2.6142 PRESSURE: 40209500 -457.249 59.8731 -37.8935 59.8731 92.4324 186.114 -37.8935 186.114 -343.506 GPRESSURE: 40209500 -449.554 118.795 89.2368 2.20306 98.1884 214.373 -140.061 207.522 -340.248 PRESSAVG: 40209500 24.4964 -48.3477 15.2237 -48.3477 -12.7295 17.0746 15.2237 17.0746 3.27576 GPRESSAVG: 40209500 24.6573 -48.7835 14.4537 -48.5592 -12.8917 15.7636 14.3901 15.2466 1.54166 TIMING: 40209500 CPU: 14772.1, 0.00969033/step Wall: 14772.1, 0.00969033/step, 26.3537 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40209500 1909.2511 10435.3936 6974.1305 96.3421 -81259.5751 577.3953 0.0000 0.0000 24323.2309 -36943.8317 309.1028 -61267.0626 -36764.7197 309.9593 -236.1074 -230.5379 351788.1306 5.0142 4.4357 WRITING COORDINATES TO DCD FILE AT STEP 40210000 WRITING COORDINATES TO RESTART FILE AT STEP 40210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40210000 179.399 -637.399 -46.5541 -637.399 -381.098 -138.407 -46.5541 -138.407 485.369 GPRESSURE: 40210000 354.184 -352.617 88.0081 -474.272 -224.797 -223.416 -38.2818 -153.681 233.321 PRESSAVG: 40210000 44.204 -82.9578 -22.8134 -82.9578 -18.1675 -7.49168 -22.8134 -7.49168 -13.3615 GPRESSAVG: 40210000 44.6904 -83.8214 -22.7409 -82.7362 -17.6773 -7.68925 -22.9304 -5.19294 -13.3752 TIMING: 40210000 CPU: 14777, 0.00970181/step Wall: 14777, 0.00970181/step, 26.3835 hours remaining, 3890.511719 MB of memory 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 1877.8092 10581.5850 6938.5798 80.7815 -81461.5888 727.2249 0.0000 0.0000 24428.1630 -36827.4454 310.4363 -61255.6084 -36646.8785 310.1192 94.5565 120.9027 351298.5306 4.2250 4.5460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40210000 WRITING VELOCITIES TO RESTART FILE AT STEP 40210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40210500 -8.42878 482.122 504.547 482.122 -220.566 -144.225 504.547 -144.225 -249.783 GPRESSURE: 40210500 -35.0685 550.067 550.221 498.428 -186.069 -90.6633 307.376 -120.821 -173.654 PRESSAVG: 40210500 92.1381 2.60933 47.9038 2.60933 -85.0297 -60.146 47.9038 -60.146 -32.7078 GPRESSAVG: 40210500 94.3438 1.88608 47.1742 2.52573 -85.3631 -60.5145 48.0023 -59.818 -33.561 TIMING: 40210500 CPU: 14781.8, 0.00963132/step Wall: 14781.8, 0.00963132/step, 26.1905 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40210500 1875.4417 10487.7734 6941.4341 95.6767 -81307.1101 551.5574 0.0000 0.0000 24396.9917 -36958.2351 310.0401 -61355.2267 -36783.7883 310.9047 -159.5929 -131.5970 352720.7027 -8.5331 -8.1934 LDB: ============= START OF LOAD BALANCING ============== 14784 LDB: ============== END OF LOAD BALANCING =============== 14784 LDB: =============== DONE WITH MIGRATION ================ 14784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14784.4 LDB: Largest compute 77 load 0.046299 is 14.1% of average load 0.328728 LDB: Average compute 0.012404 is 3.8% of average load 0.328728 LDB: TIME 14784.4 LOAD: AVG 0.328728 MAX 0.349869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14784.4 LOAD: AVG 0.328728 MAX 0.349869 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14784.4 LOAD: AVG 0.328728 MAX 0.34795 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14784.4 LDB: =============== DONE WITH MIGRATION ================ 14784.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40211000 -334.926 100.304 -57.1729 100.304 -153.975 -8.1812 -57.1729 -8.1812 132.774 GPRESSURE: 40211000 -403.023 172.668 -185.664 -30.4207 2.76018 -135.484 -82.5007 0.910087 184.263 PRESSAVG: 40211000 43.7397 3.14729 45.7756 3.14729 -32.5074 -0.94603 45.7756 -0.94603 11.0832 GPRESSAVG: 40211000 43.8597 3.07028 47.5693 4.28517 -34.1884 -0.593101 43.9693 -1.15908 11.7084 TIMING: 40211000 CPU: 14786.7, 0.00975879/step Wall: 14786.7, 0.00975879/step, 26.5358 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40211000 1884.2515 10374.1974 6952.1121 98.6717 -81445.9899 635.6964 0.0000 0.0000 24357.9563 -37143.1046 309.5441 -61501.0609 -36970.0522 309.5797 -118.7091 -71.9999 350286.2978 7.4385 7.1266 PRESSURE: 40211500 -273.554 -246.36 -98.7152 -246.36 37.809 -42.6792 -98.7152 -42.6792 314.315 GPRESSURE: 40211500 -158.205 -221.346 1.19051 -261.846 138.48 -157.268 -181.473 128.872 268.555 PRESSAVG: 40211500 16.939 17.9335 26.3694 17.9335 13.1543 6.89117 26.3694 6.89117 20.6937 GPRESSAVG: 40211500 16.9168 16.5443 25.3178 17.1057 14.0221 5.85542 27.22 7.87707 20.5651 TIMING: 40211500 CPU: 14791.6, 0.00976027/step Wall: 14791.6, 0.00976027/step, 26.5384 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40211500 1862.2396 10460.7488 6905.6703 89.0778 -81619.6991 613.1155 0.0000 0.0000 24396.9471 -37291.8999 310.0396 -61688.8470 -37115.0497 308.5554 26.1901 82.9435 350545.5383 16.9290 17.1680 PRESSURE: 40212000 707.379 16.9292 11.7911 16.9292 81.8527 171.064 11.7911 171.064 151.926 GPRESSURE: 40212000 629.122 3.67552 -68.4712 154.631 265.846 260.025 32.8867 150.299 95.8633 PRESSAVG: 40212000 40.0734 18.4109 6.04757 18.4109 30.6989 2.69488 6.04757 2.69488 2.49934 GPRESSAVG: 40212000 39.7293 18.6955 6.57857 18.741 30.3547 3.53845 8.10813 -0.293702 2.37357 TIMING: 40212000 CPU: 14796.4, 0.00969066/step Wall: 14796.4, 0.00969066/step, 26.3478 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40212000 1927.5582 10591.3867 6935.0952 93.8463 -81259.9382 693.2914 0.0000 0.0000 24215.3041 -36803.4562 307.7312 -61018.7603 -36625.3880 309.1354 313.7190 330.2772 350745.0529 24.4239 24.1525 LDB: ============= START OF LOAD BALANCING ============== 14799.6 LDB: ============== END OF LOAD BALANCING =============== 14799.6 LDB: =============== DONE WITH MIGRATION ================ 14799.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14800 LDB: Largest compute 78 load 0.043638 is 13.3% of average load 0.328917 LDB: Average compute 0.012455 is 3.8% of average load 0.328917 LDB: TIME 14800 LOAD: AVG 0.328917 MAX 0.358531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14800 LOAD: AVG 0.328917 MAX 0.358531 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14800 LOAD: AVG 0.328917 MAX 0.348357 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14800 LDB: =============== DONE WITH MIGRATION ================ 14800 Info: useSync: 1 useProxySync: 0 PRESSURE: 40212500 -55.643 -341.09 250.244 -341.09 -112.694 126.938 250.244 126.938 -226.733 GPRESSURE: 40212500 -119.143 -335.169 7.51728 -366.781 -52.2474 100.666 294.688 -34.3175 -195.095 PRESSAVG: 40212500 -1.62051 8.29826 -30.3383 8.29826 -15.5324 50.0582 -30.3383 50.0582 22.6527 GPRESSAVG: 40212500 -0.313766 6.91463 -29.8047 7.87059 -16.2268 51.7564 -30.5442 47.6059 23.1064 TIMING: 40212500 CPU: 14801.3, 0.00970598/step Wall: 14801.3, 0.00970598/step, 26.3881 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40212500 1916.9133 10426.5540 6906.5790 81.3674 -81231.1962 631.4386 0.0000 0.0000 24246.4838 -37021.8601 308.1275 -61268.3440 -36845.3736 310.7657 -131.6900 -122.1617 351202.4123 1.8332 2.1886 PRESSURE: 40213000 143.699 231.829 -369.865 231.829 -177.642 -124.495 -369.865 -124.495 161.975 GPRESSURE: 40213000 279.522 281.179 -270.504 209.488 -185.818 -49.4246 -408.543 -71.5833 80.953 PRESSAVG: 40213000 71.1838 -28.8463 9.35423 -28.8463 -47.2483 1.83235 9.35423 1.83235 19.9071 GPRESSAVG: 40213000 70.5679 -25.5027 9.1262 -29.7982 -47.0665 0.184375 8.23065 5.3449 18.5555 TIMING: 40213000 CPU: 14806.1, 0.00965146/step Wall: 14806.1, 0.00965146/step, 26.2386 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40213000 1868.5329 10438.2509 6899.0717 83.5273 -81403.3135 728.5499 0.0000 0.0000 24401.0760 -36984.3047 310.0920 -61385.3807 -36803.7048 310.2946 42.6774 58.2189 351160.3097 14.6142 14.0189 PRESSURE: 40213500 31.5725 6.70242 -110.395 6.70242 331.037 -526.481 -110.395 -526.481 16.8141 GPRESSURE: 40213500 89.7235 -44.0365 -137.018 79.1115 272.186 -468.87 -70.1283 -514.622 75.0532 PRESSAVG: 40213500 35.6853 -34.7197 -64.0263 -34.7197 -40.5616 -32.1404 -64.0263 -32.1404 0.949664 GPRESSAVG: 40213500 34.0807 -32.9413 -62.6486 -35.816 -38.7397 -31.5793 -62.2722 -30.827 1.26907 TIMING: 40213500 CPU: 14810.9, 0.00970508/step Wall: 14810.9, 0.00970508/step, 26.383 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40213500 1895.5408 10436.8004 6897.1378 87.7903 -81703.6828 889.9902 0.0000 0.0000 24466.9750 -37029.4482 310.9295 -61496.4232 -36856.1261 309.7671 126.4746 145.6544 350530.6693 -1.3089 -1.1300 LDB: ============= START OF LOAD BALANCING ============== 14815.1 LDB: ============== END OF LOAD BALANCING =============== 14815.1 LDB: =============== DONE WITH MIGRATION ================ 14815.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14815.5 LDB: Largest compute 78 load 0.045911 is 13.9% of average load 0.329972 LDB: Average compute 0.012435 is 3.8% of average load 0.329972 LDB: TIME 14815.5 LOAD: AVG 0.329972 MAX 0.352134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14815.5 LOAD: AVG 0.329972 MAX 0.352134 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14815.5 LOAD: AVG 0.329972 MAX 0.348821 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14815.5 LDB: =============== DONE WITH MIGRATION ================ 14815.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40214000 -312.247 162.886 -226.156 162.886 -507.852 -41.0798 -226.156 -41.0798 -345.953 GPRESSURE: 40214000 -393.027 238.785 -124.93 179.654 -491.622 -107.571 -45.556 -48.9395 -185.395 PRESSAVG: 40214000 4.78561 52.4743 26.4364 52.4743 -6.18599 -12.0906 26.4364 -12.0906 -18.1879 GPRESSAVG: 40214000 4.71809 52.1965 27.6362 54.855 -5.77324 -10.3752 24.8157 -12.432 -20.7264 TIMING: 40214000 CPU: 14815.8, 0.0096702/step Wall: 14815.8, 0.0096702/step, 26.2868 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40214000 1900.5402 10529.1663 6937.7208 89.0457 -81263.7260 544.7246 0.0000 0.0000 24266.5390 -36995.9893 308.3823 -61262.5283 -36814.2225 310.0236 -388.6839 -356.6814 351209.9084 -6.5294 -7.2605 PRESSURE: 40214500 589.608 -396.351 50.6408 -396.351 486.203 88.3133 50.6408 88.3133 -31.7641 GPRESSURE: 40214500 501.436 -371.106 87.3576 -507.769 459.607 152.882 -6.17316 -14.2696 131.175 PRESSAVG: 40214500 42.8047 10.9143 20.1923 10.9143 -6.26582 -24.2397 20.1923 -24.2397 38.5617 GPRESSAVG: 40214500 41.1525 10.9694 20.4781 10.8869 -7.30523 -23.5625 19.4525 -23.7485 39.4899 TIMING: 40214500 CPU: 14820.6, 0.00966387/step Wall: 14820.6, 0.00966387/step, 26.2683 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40214500 1869.5765 10445.8579 6930.5643 85.4776 -81240.4122 574.0327 0.0000 0.0000 24226.3476 -37108.5557 307.8716 -61334.9032 -36931.1098 309.6581 348.0156 364.0729 349937.2455 25.0335 24.4457 PRESSURE: 40215000 265.742 350.921 -25.3352 350.921 -303.647 215.834 -25.3352 215.834 51.0276 GPRESSURE: 40215000 297.304 319.161 -38.258 254.395 -302.583 83.4719 135.219 152.739 86.5027 PRESSAVG: 40215000 -43.3023 -1.4535 -49.5652 -1.4535 35.2219 13.4497 -49.5652 13.4497 18.5274 GPRESSAVG: 40215000 -44.3515 -0.977298 -48.69 -1.8797 35.1004 13.6968 -48.6365 12.7099 18.4298 TIMING: 40215000 CPU: 14825.4, 0.00968553/step Wall: 14825.4, 0.00968552/step, 26.3258 hours remaining, 3890.511719 MB of memory 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 1911.5309 10477.8974 6905.5833 106.3935 -81689.3008 747.4682 0.0000 0.0000 24340.5685 -37199.8590 309.3231 -61540.4274 -37034.4807 308.8689 4.3741 27.0742 349565.2705 3.4824 3.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40215000 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 LDB: ============= START OF LOAD BALANCING ============== 14830.5 LDB: ============== END OF LOAD BALANCING =============== 14830.5 LDB: =============== DONE WITH MIGRATION ================ 14830.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14830.9 LDB: Largest compute 77 load 0.045900 is 13.8% of average load 0.332009 LDB: Average compute 0.012456 is 3.8% of average load 0.332009 LDB: TIME 14830.9 LOAD: AVG 0.332009 MAX 0.354878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14830.9 LOAD: AVG 0.332009 MAX 0.354878 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14830.9 LOAD: AVG 0.332009 MAX 0.351556 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14830.9 LDB: =============== DONE WITH MIGRATION ================ 14830.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40215500 -713.569 103.08 -330.128 103.08 268.734 177.01 -330.128 177.01 334.783 GPRESSURE: 40215500 -732.972 182.052 -203.997 188.43 400.22 188.462 -238.804 95.0935 315.567 PRESSAVG: 40215500 -27.6878 32.3501 26.2521 32.3501 16.6483 -39.8483 26.2521 -39.8483 4.6 GPRESSAVG: 40215500 -29.0755 35.2411 25.4073 32.0723 15.681 -39.8823 27.5309 -40.5969 6.15396 TIMING: 40215500 CPU: 14830.3, 0.0097521/step Wall: 14830.3, 0.0097521/step, 26.5054 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40215500 1959.4258 10441.3282 6919.8110 82.5801 -81759.0099 671.1653 0.0000 0.0000 24472.2368 -37212.4629 310.9964 -61684.6997 -37026.4029 310.0723 -36.6843 -5.7282 349011.9622 -2.1465 -2.4135 PRESSURE: 40216000 79.3056 60.3303 -131.922 60.3303 518.613 -98.5162 -131.922 -98.5162 79.4194 GPRESSURE: 40216000 237.513 -40.0271 -147.429 43.7823 449.119 -149.103 -139.254 -100.642 -17.5584 PRESSAVG: 40216000 -35.1304 -7.30688 37.618 -7.30688 32.151 -22.731 37.618 -22.731 -19.0106 GPRESSAVG: 40216000 -34.4254 -6.0485 38.4139 -5.99587 31.4623 -22.7807 37.0563 -20.4487 -21.2248 TIMING: 40216000 CPU: 14835.2, 0.00967216/step Wall: 14835.2, 0.00967216/step, 26.2868 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40216000 1920.0872 10555.4463 6873.5990 85.3522 -81445.3696 640.8184 0.0000 0.0000 24392.1402 -36977.9263 309.9785 -61370.0665 -36798.3650 309.7674 225.7793 223.0243 350155.4256 -7.3300 -8.0626 PRESSURE: 40216500 -146.829 -22.3974 91.4675 -22.3974 133.916 -89.5371 91.4675 -89.5371 116.043 GPRESSURE: 40216500 -158.529 -83.2582 34.1112 -49.7381 150.144 -124.569 301.707 -114.772 186.177 PRESSAVG: 40216500 -76.9296 32.2451 36.7627 32.2451 106.357 -36.0523 36.7627 -36.0523 9.73088 GPRESSAVG: 40216500 -77.2741 30.7616 39.4217 31.4256 107.679 -34.5162 34.3819 -36.5243 11.0089 TIMING: 40216500 CPU: 14840, 0.00962069/step Wall: 14840, 0.00962069/step, 26.1456 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40216500 1911.1211 10491.0867 6913.9105 86.7942 -81503.1904 432.9243 0.0000 0.0000 24356.0995 -37311.2541 309.5205 -61667.3536 -37137.9661 310.3470 34.3770 59.2639 349024.7661 13.0527 13.8045 LDB: ============= START OF LOAD BALANCING ============== 14846 LDB: ============== END OF LOAD BALANCING =============== 14846 LDB: =============== DONE WITH MIGRATION ================ 14846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14846.4 LDB: Largest compute 77 load 0.042803 is 13.0% of average load 0.329467 LDB: Average compute 0.012481 is 3.8% of average load 0.329467 LDB: TIME 14846.4 LOAD: AVG 0.329467 MAX 0.351032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14846.4 LOAD: AVG 0.329467 MAX 0.351032 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14846.4 LOAD: AVG 0.329467 MAX 0.348513 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14846.4 LDB: =============== DONE WITH MIGRATION ================ 14846.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40217000 -492.127 -16.8162 -97.2242 -16.8162 217.096 184.305 -97.2242 184.305 29.3545 GPRESSURE: 40217000 -387.87 -86.855 -61.2997 42.3943 211.833 131.419 -64.1045 210.884 49.8508 PRESSAVG: 40217000 -46.6291 -1.26229 20.7352 -1.26229 52.6192 -32.0308 20.7352 -32.0308 -6.0561 GPRESSAVG: 40217000 -46.6223 -1.11497 18.5775 1.0473 52.2861 -31.9274 19.5726 -32.5932 -7.61985 TIMING: 40217000 CPU: 14844.8, 0.00969149/step Wall: 14844.8, 0.00969149/step, 26.3366 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40217000 1953.2060 10504.7649 6933.8765 81.3211 -81734.5414 614.3495 0.0000 0.0000 24453.4360 -37193.5873 310.7574 -61647.0234 -37018.0142 309.9515 -81.8923 -42.0621 349242.8532 -0.0220 -0.6520 PRESSURE: 40217500 -820.013 272.514 141.513 272.514 -93.5078 497.91 141.513 497.91 -198.068 GPRESSURE: 40217500 -883.746 -21.1006 22.6305 49.1571 -91.6985 446.352 155.093 431.507 -73.7397 PRESSAVG: 40217500 -61.6234 -5.57079 69.5103 -5.57079 90.2185 -0.876253 69.5103 -0.876253 17.0924 GPRESSAVG: 40217500 -61.6125 -7.90884 70.9484 -7.76832 90.5571 -2.92696 70.8926 -0.827776 17.0615 TIMING: 40217500 CPU: 14849.7, 0.0097226/step Wall: 14849.7, 0.0097226/step, 26.4198 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40217500 1916.1620 10353.4217 6920.6387 88.6431 -81567.2124 619.0933 0.0000 0.0000 24662.0505 -37007.2030 313.4085 -61669.2535 -36822.4924 309.8440 -370.5298 -349.7279 349263.4055 15.2292 15.3354 PRESSURE: 40218000 -45.6437 21.9608 -11.9421 21.9608 102.078 -59.2659 -11.9421 -59.2659 314.657 GPRESSURE: 40218000 -55.3658 -105.402 -237.324 52.8314 -17.2687 104.124 -22.4514 -137.257 508.154 PRESSAVG: 40218000 -25.7869 -36.1197 32.9206 -36.1197 32.8773 -4.4414 32.9206 -4.4414 7.31125 GPRESSAVG: 40218000 -25.3224 -35.1674 32.8892 -36.8649 33.3425 -3.76907 31.0272 -5.46416 8.06809 TIMING: 40218000 CPU: 14854.5, 0.00975203/step Wall: 14854.5, 0.00975203/step, 26.4984 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40218000 1920.3387 10371.7819 6933.6893 82.8676 -81267.7033 588.4381 0.0000 0.0000 24365.8879 -37004.6996 309.6449 -61370.5875 -36827.5318 310.1719 123.6972 145.1733 350626.5509 4.8006 5.3627 PRESSURE: 40218500 351.026 283.589 107.374 283.589 179.369 57.9333 107.374 57.9333 -480.101 GPRESSURE: 40218500 487.54 35.304 75.5949 262.546 82.1548 26.0801 74.8566 124.434 -478.152 PRESSAVG: 40218500 3.05636 -11.2482 8.51739 -11.2482 53.9773 -25.8595 8.51739 -25.8595 -1.85375 GPRESSAVG: 40218500 3.90168 -10.48 11.2004 -11.2838 54.2418 -26.1485 8.47459 -24.9842 -0.31604 TIMING: 40218500 CPU: 14859.4, 0.00969099/step Wall: 14859.4, 0.00969099/step, 26.3312 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40218500 1936.5597 10322.6037 6939.0636 90.4297 -81391.8723 679.7556 0.0000 0.0000 24363.1934 -37060.2665 309.6106 -61423.4599 -36864.5352 309.9839 16.7647 30.5143 350197.1943 18.3933 19.2758 LDB: ============= START OF LOAD BALANCING ============== 14861.6 LDB: ============== END OF LOAD BALANCING =============== 14861.6 LDB: =============== DONE WITH MIGRATION ================ 14861.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14862 LDB: Largest compute 2646 load 0.044230 is 13.4% of average load 0.329936 LDB: Average compute 0.012471 is 3.8% of average load 0.329936 LDB: TIME 14862 LOAD: AVG 0.329936 MAX 0.354279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14862 LOAD: AVG 0.329936 MAX 0.354279 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14862 LOAD: AVG 0.329936 MAX 0.346222 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14862 LDB: =============== DONE WITH MIGRATION ================ 14862 Info: useSync: 1 useProxySync: 0 PRESSURE: 40219000 302.101 49.6738 8.41514 49.6738 -85.1329 -188.549 8.41514 -188.549 658.549 GPRESSURE: 40219000 302.831 167.875 -75.7072 -52.1003 24.7045 -226.378 -14.7129 -239.804 646.332 PRESSAVG: 40219000 -30.6411 16.0086 31.3645 16.0086 35.1419 29.1231 31.3645 29.1231 31.434 GPRESSAVG: 40219000 -32.6499 15.6386 31.163 16.7305 34.8223 28.6335 32.7534 28.6382 30.804 TIMING: 40219000 CPU: 14864.3, 0.00975945/step Wall: 14864.3, 0.00975945/step, 26.5159 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40219000 1900.4147 10439.3370 6921.0406 97.8702 -81621.7575 807.1633 0.0000 0.0000 24519.5340 -36936.3977 311.5974 -61455.9317 -36748.1394 309.8724 291.8389 324.6226 349334.8929 11.9783 10.9921 PRESSURE: 40219500 -242.676 -130.951 -149.519 -130.951 561.58 -36.7107 -149.519 -36.7107 -649.611 GPRESSURE: 40219500 -52.3202 -102.426 20.3108 -180.872 527.247 -129.185 -64.9915 64.4719 -750.859 PRESSAVG: 40219500 -1.84808 56.6002 79.1645 56.6002 12.2031 36.0505 79.1645 36.0505 1.21252 GPRESSAVG: 40219500 -2.36521 54.4864 79.274 56.1862 11.4102 37.1077 79.5608 35.2556 0.94096 TIMING: 40219500 CPU: 14869.2, 0.0097514/step Wall: 14869.2, 0.0097514/step, 26.4927 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40219500 1896.0276 10565.8589 6932.0265 86.8639 -81199.5786 554.4102 0.0000 0.0000 24359.7883 -36804.6032 309.5674 -61164.3915 -36626.2822 311.1585 -110.2358 -91.9776 350868.7473 3.8558 3.3287 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 -349.53 401.465 -107.419 401.465 44.5959 20.2082 -107.419 20.2082 -92.263 GPRESSURE: 40220000 -239.104 416.078 -14.6613 255.778 87.3878 66.6677 -76.4277 42.4069 -209.695 PRESSAVG: 40220000 29.6795 15.9237 -9.12117 15.9237 -5.68368 -35.8959 -9.12117 -35.8959 26.9256 GPRESSAVG: 40220000 29.0322 16.9488 -8.71809 15.1694 -3.52471 -35.7516 -6.80728 -35.6241 25.8855 TIMING: 40220000 CPU: 14874.1, 0.00985467/step Wall: 14874.1, 0.00985467/step, 26.7719 hours remaining, 3890.511719 MB of memory 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 1926.5878 10373.5408 6993.2790 92.8705 -81807.1088 798.1691 0.0000 0.0000 24732.7962 -36889.8655 314.3076 -61622.6617 -36711.7493 311.7572 -132.3989 -120.4705 350382.2556 16.9738 17.1310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40220000 LDB: ============= START OF LOAD BALANCING ============== 14877.3 LDB: ============== END OF LOAD BALANCING =============== 14877.3 LDB: =============== DONE WITH MIGRATION ================ 14877.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14877.6 LDB: Largest compute 2463 load 0.042653 is 12.9% of average load 0.329640 LDB: Average compute 0.012454 is 3.8% of average load 0.329640 LDB: TIME 14877.6 LOAD: AVG 0.32964 MAX 0.360225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14877.6 LOAD: AVG 0.32964 MAX 0.360225 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14877.6 LOAD: AVG 0.32964 MAX 0.348861 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14877.6 LDB: =============== DONE WITH MIGRATION ================ 14877.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40220500 -77.9551 -151.195 170.343 -151.195 19.9394 453.654 170.343 453.654 -64.6 GPRESSURE: 40220500 -98.258 -44.4697 163.554 -376.625 -31.2089 344.364 149.323 433.817 33.8036 PRESSAVG: 40220500 23.3455 6.4927 46.3407 6.4927 -11.1508 28.8803 46.3407 28.8803 6.26833 GPRESSAVG: 40220500 24.2182 9.21398 47.0036 6.18509 -12.0967 29.7003 47.36 28.6479 5.77522 TIMING: 40220500 CPU: 14879, 0.00975169/step Wall: 14879, 0.00975169/step, 26.4907 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40220500 1911.6873 10475.9392 6952.5161 90.6267 -81279.8712 513.9802 0.0000 0.0000 24416.1443 -36918.9773 310.2835 -61335.1216 -36747.5483 310.6754 -40.8719 -31.8878 350340.8554 6.1544 5.9656 PRESSURE: 40221000 155.049 68.7146 -236.882 68.7146 -333.815 206.493 -236.882 206.493 -387.379 GPRESSURE: 40221000 252.382 156.428 -185.179 150.765 -269.725 229.334 2.38193 310.434 -445.663 PRESSAVG: 40221000 45.8154 -24.0412 30.6028 -24.0412 -77.4076 12.8776 30.6028 12.8776 9.80695 GPRESSAVG: 40221000 44.7941 -27.1232 28.9909 -23.1019 -76.0039 13.7734 31.5988 13.5448 8.53907 TIMING: 40221000 CPU: 14883.8, 0.00967404/step Wall: 14883.8, 0.00967404/step, 26.2784 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40221000 1902.2021 10432.4598 6933.9343 106.3031 -81524.2241 573.5173 0.0000 0.0000 24563.3695 -37012.4380 312.1545 -61575.8075 -36827.9243 310.2845 -188.7149 -154.3356 351669.3349 -7.2617 -7.5569 PRESSURE: 40221500 288.456 -19.7061 144.124 -19.7061 57.1965 -51.0241 144.124 -51.0241 410.094 GPRESSURE: 40221500 210.74 174.51 191.835 -23.4128 136.516 -58.8957 5.15088 27.678 392.045 PRESSAVG: 40221500 -41.63 -15.1788 -24.5685 -15.1788 43.8891 -27.0025 -24.5685 -27.0025 6.26464 GPRESSAVG: 40221500 -41.255 -14.4179 -25.3441 -16.5841 43.9265 -27.0078 -24.7242 -27.3574 5.4645 TIMING: 40221500 CPU: 14888.7, 0.0098009/step Wall: 14888.7, 0.0098009/step, 26.6217 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40221500 1903.1865 10593.8561 6870.2028 90.1055 -81628.2719 760.2219 0.0000 0.0000 24336.9281 -37073.7709 309.2768 -61410.6991 -36891.3784 310.7605 251.9154 246.4337 348981.0738 2.8412 2.7120 LDB: ============= START OF LOAD BALANCING ============== 14892.8 LDB: ============== END OF LOAD BALANCING =============== 14892.8 LDB: =============== DONE WITH MIGRATION ================ 14892.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14893.2 LDB: Largest compute 109 load 0.046758 is 14.1% of average load 0.330874 LDB: Average compute 0.012475 is 3.8% of average load 0.330874 LDB: TIME 14893.2 LOAD: AVG 0.330874 MAX 0.355399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14893.2 LOAD: AVG 0.330874 MAX 0.355399 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14893.2 LOAD: AVG 0.330874 MAX 0.350365 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14893.2 LDB: =============== DONE WITH MIGRATION ================ 14893.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40222000 -391.319 -98.6889 135.687 -98.6889 -364.196 17.0441 135.687 17.0441 -241.568 GPRESSURE: 40222000 -301.674 -26.5238 101.423 -72.7105 -314.681 -71.5764 56.4136 -7.00627 -339.465 PRESSAVG: 40222000 -8.02318 26.4623 48.9373 26.4623 -71.2594 -23.245 48.9373 -23.245 2.6882 GPRESSAVG: 40222000 -9.11873 26.2497 49.7896 25.098 -72.3439 -22.7708 47.67 -21.099 3.18701 TIMING: 40222000 CPU: 14893.6, 0.00981385/step Wall: 14893.6, 0.00981385/step, 26.6555 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40222000 1864.2241 10451.2239 6959.8376 84.2055 -81568.0448 768.1597 0.0000 0.0000 24467.9050 -36972.4889 310.9413 -61440.3939 -36788.8243 310.7088 -332.3613 -318.6068 350744.7835 -25.5315 -26.0919 PRESSURE: 40222500 -161.405 -134.575 -196.087 -134.575 -206.762 -231.763 -196.087 -231.763 -53.0745 GPRESSURE: 40222500 68.7173 -208.199 -248.229 -89.0111 -285.156 -267.888 107.691 -96.3666 -87.7459 PRESSAVG: 40222500 5.5392 16.3701 20.4837 16.3701 -17.2391 74.2417 20.4837 74.2417 26.5957 GPRESSAVG: 40222500 5.30682 17.9072 21.0447 17.4043 -15.7186 74.0023 22.8716 73.5789 26.0683 TIMING: 40222500 CPU: 14898.5, 0.00981954/step Wall: 14898.5, 0.00981954/step, 26.6696 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40222500 1923.6839 10519.8262 6883.6095 101.8083 -81304.1801 580.5183 0.0000 0.0000 24497.7691 -36796.9647 311.3208 -61294.7337 -36617.6411 310.5850 -140.4136 -101.3950 349754.1502 4.9653 5.2189 PRESSURE: 40223000 -761.309 70.1022 -214.502 70.1022 210.161 213.552 -214.502 213.552 -171.118 GPRESSURE: 40223000 -699.228 -82.4242 -11.9899 25.0619 276.517 241.608 -377.958 63.203 -242.466 PRESSAVG: 40223000 -0.992376 -0.205145 44.1379 -0.205145 70.385 20.1451 44.1379 20.1451 4.2587 GPRESSAVG: 40223000 -0.00273656 -2.43331 44.6039 0.080898 67.5584 20.0234 42.1142 22.5953 3.84712 TIMING: 40223000 CPU: 14903.4, 0.0098446/step Wall: 14903.4, 0.00984461/step, 26.7363 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40223000 1927.9627 10389.8085 6896.8360 92.2061 -81558.9038 814.5286 0.0000 0.0000 24528.0538 -36909.5081 311.7057 -61437.5619 -36719.4784 311.1081 -240.7553 -221.7258 351385.8929 24.5504 23.8009 LDB: ============= START OF LOAD BALANCING ============== 14908.5 LDB: ============== END OF LOAD BALANCING =============== 14908.5 LDB: =============== DONE WITH MIGRATION ================ 14908.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14908.9 LDB: Largest compute 78 load 0.044063 is 13.4% of average load 0.329996 LDB: Average compute 0.012447 is 3.8% of average load 0.329996 LDB: TIME 14908.9 LOAD: AVG 0.329996 MAX 0.359323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14908.9 LOAD: AVG 0.329996 MAX 0.359323 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14908.9 LOAD: AVG 0.329996 MAX 0.34957 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14909 LDB: =============== DONE WITH MIGRATION ================ 14909 Info: useSync: 1 useProxySync: 0 PRESSURE: 40223500 35.6385 284.964 -30.4105 284.964 382.216 -150.528 -30.4105 -150.528 131.406 GPRESSURE: 40223500 -18.0499 177.03 65.5269 134.186 326.289 -130.49 274.367 -301.942 297.877 PRESSAVG: 40223500 7.26551 -21.2823 45.6046 -21.2823 -7.71537 20.3472 45.6046 20.3472 -6.69605 GPRESSAVG: 40223500 9.14814 -22.9504 45.9062 -23.1775 -8.632 21.8391 44.6906 20.4421 -4.47233 TIMING: 40223500 CPU: 14908.3, 0.00981084/step Wall: 14908.3, 0.00981084/step, 26.6432 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40223500 1908.5057 10497.3697 6909.6945 91.3176 -81462.1671 697.3869 0.0000 0.0000 24501.0008 -36856.8919 311.3619 -61357.8927 -36675.9258 310.8475 183.0866 202.0387 349926.5787 -2.3820 -1.3187 PRESSURE: 40224000 548.522 -168.235 -99.2761 -168.235 321.993 28.1794 -99.2761 28.1794 122.74 GPRESSURE: 40224000 600.376 7.57814 -78.5154 -136.085 298.125 38.2216 -11.888 37.1334 132.676 PRESSAVG: 40224000 -32.5348 6.23153 25.5061 6.23153 52.2597 -1.73241 25.5061 -1.73241 -6.49622 GPRESSAVG: 40224000 -32.9833 7.48437 25.4771 4.87614 52.918 -2.25159 26.3428 -2.59166 -5.59324 TIMING: 40224000 CPU: 14913.2, 0.0097561/step Wall: 14913.2, 0.00975611/step, 26.4932 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40224000 1832.7783 10556.8140 6965.4015 87.3169 -81701.4149 809.5919 0.0000 0.0000 24419.7354 -37029.7769 310.3292 -61449.5124 -36857.3974 310.5215 331.0850 343.7261 349999.9487 4.4096 4.7805 PRESSURE: 40224500 -56.2394 109.899 236.275 109.899 -255.585 383.827 236.275 383.827 128.05 GPRESSURE: 40224500 47.5775 83.6609 23.9547 11.6323 -238.778 471.116 322.84 329.334 85.3901 PRESSAVG: 40224500 -63.2776 -17.4459 34.4859 -17.4459 60.2116 -25.2302 34.4859 -25.2302 -6.37953 GPRESSAVG: 40224500 -62.9186 -18.6819 34.2201 -16.0555 60.5275 -25.7021 35.9964 -25.4978 -7.31162 TIMING: 40224500 CPU: 14918.1, 0.00984598/step Wall: 14918.1, 0.00984598/step, 26.7359 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40224500 1893.1429 10561.9565 6957.6558 98.7119 -81081.1070 520.2207 0.0000 0.0000 24145.2601 -36904.1591 306.8411 -61049.4192 -36729.9195 310.6791 -61.2580 -35.2702 350575.4790 -3.1485 -3.2342 LDB: ============= START OF LOAD BALANCING ============== 14924.3 LDB: ============== END OF LOAD BALANCING =============== 14924.3 LDB: =============== DONE WITH MIGRATION ================ 14924.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14924.7 LDB: Largest compute 2527 load 0.045370 is 13.8% of average load 0.329084 LDB: Average compute 0.012437 is 3.8% of average load 0.329084 LDB: TIME 14924.7 LOAD: AVG 0.329084 MAX 0.355382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14924.7 LOAD: AVG 0.329084 MAX 0.355382 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14924.7 LOAD: AVG 0.329084 MAX 0.348569 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14924.7 LDB: =============== DONE WITH MIGRATION ================ 14924.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40225000 -194.283 -356.219 -23.1979 -356.219 -14.1841 -192.593 -23.1979 -192.593 407.263 GPRESSURE: 40225000 -115.833 -332.047 30.6358 -181.263 10.3964 -225.197 268.541 -218.743 401.679 PRESSAVG: 40225000 -22.8299 26.9797 -25.5167 26.9797 -3.90075 -72.6326 -25.5167 -72.6326 21.3802 GPRESSAVG: 40225000 -22.8995 28.6311 -26.315 26.3424 -4.07927 -74.2385 -26.0132 -72.3625 20.2372 TIMING: 40225000 CPU: 14923.1, 0.00989104/step Wall: 14923.1, 0.00989104/step, 26.8569 hours remaining, 3890.511719 MB of memory 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 1905.4649 10345.5732 7000.0869 90.2153 -81769.7834 905.6188 0.0000 0.0000 24494.6541 -37028.1703 311.2813 -61522.8244 -36846.1651 310.2825 66.2652 98.7474 350521.7528 -1.7835 -2.2472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40225000 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: 40225500 367.273 -43.108 47.0824 -43.108 -206.164 172.77 47.0824 172.77 -961.865 GPRESSURE: 40225500 454.172 21.3375 40.1889 29.7097 -238.882 147.256 114.289 230.054 -924.223 PRESSAVG: 40225500 31.3049 15.0102 30.6846 15.0102 2.82127 5.80499 30.6846 5.80499 8.15697 GPRESSAVG: 40225500 29.6712 16.1877 28.9209 14.4465 2.73171 6.42521 31.5119 5.92659 9.01814 TIMING: 40225500 CPU: 14927.9, 0.00970444/step Wall: 14927.9, 0.00970444/step, 26.3489 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40225500 1870.9469 10531.8343 6947.1068 103.2404 -81406.1619 720.7168 0.0000 0.0000 24372.8550 -36859.4617 309.7334 -61232.3167 -36677.8863 310.5942 -266.9189 -236.3111 350976.8513 14.0944 13.8070 PRESSURE: 40226000 259.76 7.4535 196.141 7.4535 279.465 -3.95933 196.141 -3.95933 101.667 GPRESSURE: 40226000 268.811 165.163 -25.0567 -119.173 207.132 4.68553 132.437 100.505 205.695 PRESSAVG: 40226000 -36.5514 14.2314 38.4675 14.2314 11.0595 -44.3174 38.4675 -44.3174 -11.4948 GPRESSAVG: 40226000 -35.9573 14.8329 38.8827 13.5536 12.0339 -43.6444 37.218 -43.6001 -12.0301 TIMING: 40226000 CPU: 14932.8, 0.00971396/step Wall: 14932.8, 0.00971396/step, 26.3734 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40226000 1869.0491 10456.6645 6943.6981 94.9716 -81188.8335 635.5129 0.0000 0.0000 24338.8589 -36850.0782 309.3014 -61188.9371 -36685.4514 310.3553 213.6305 227.2129 349620.0131 -12.3289 -11.9845 PRESSURE: 40226500 130.075 -140.123 255.635 -140.123 -36.4048 135.35 255.635 135.35 96.2908 GPRESSURE: 40226500 261.578 -64.3283 300.182 -219.149 -2.37609 172.284 168.541 2.54032 28.9688 PRESSAVG: 40226500 11.334 -32.322 -3.57018 -32.322 -18.3141 -19.0707 -3.57018 -19.0707 33.3566 GPRESSAVG: 40226500 12.1556 -32.6132 -0.303003 -30.7605 -18.4417 -18.7449 -2.50871 -18.5891 33.1027 TIMING: 40226500 CPU: 14937.6, 0.00969025/step Wall: 14937.6, 0.00969025/step, 26.3077 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40226500 1981.8816 10464.2058 6969.3204 90.0301 -81850.8584 918.7082 0.0000 0.0000 24437.6004 -36989.1120 310.5562 -61426.7123 -36812.0403 309.8042 63.3203 96.0569 350039.5840 8.7922 8.9389 LDB: ============= START OF LOAD BALANCING ============== 14939.8 LDB: ============== END OF LOAD BALANCING =============== 14939.8 LDB: =============== DONE WITH MIGRATION ================ 14939.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14940.2 LDB: Largest compute 77 load 0.043333 is 13.1% of average load 0.329538 LDB: Average compute 0.012456 is 3.8% of average load 0.329538 LDB: TIME 14940.2 LOAD: AVG 0.329538 MAX 0.359547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14940.2 LOAD: AVG 0.329538 MAX 0.359547 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14940.2 LOAD: AVG 0.329538 MAX 0.348822 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14940.2 LDB: =============== DONE WITH MIGRATION ================ 14940.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40227000 426.738 100.907 -224.41 100.907 -56.3768 26.2374 -224.41 26.2374 -184.846 GPRESSURE: 40227000 518.238 20.3729 -150.768 60.4322 -100.904 95.5449 -115.342 2.14247 -118.877 PRESSAVG: 40227000 65.4833 7.29852 43.8666 7.29852 42.9229 17.3188 43.8666 17.3188 -2.85441 GPRESSAVG: 40227000 66.2062 8.45411 44.1007 7.46538 44.1298 18.3924 44.0636 15.0652 -2.37441 TIMING: 40227000 CPU: 14942.5, 0.00965112/step Wall: 14942.5, 0.00965112/step, 26.2001 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40227000 1895.8113 10467.8805 6862.5509 86.0571 -81379.7514 733.0654 0.0000 0.0000 24476.4376 -36857.9486 311.0498 -61334.3862 -36675.7418 310.1456 61.8383 99.4854 351207.3091 35.1839 35.9872 PRESSURE: 40227500 -389.467 80.0142 540.751 80.0142 215.634 385.658 540.751 385.658 414.459 GPRESSURE: 40227500 -341.366 -21.4692 495.24 12.6127 200.352 359.954 679.448 150.686 400.522 PRESSAVG: 40227500 -64.6509 20.8681 -8.08478 20.8681 -0.285433 3.21766 -8.08478 3.21766 31.3083 GPRESSAVG: 40227500 -65.248 21.3104 -8.07621 21.9993 0.0131437 4.88481 -7.36043 3.36317 31.3248 TIMING: 40227500 CPU: 14947.3, 0.00969444/step Wall: 14947.3, 0.00969444/step, 26.3164 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40227500 1854.5104 10474.8919 6916.4529 102.3705 -81364.5125 700.9360 0.0000 0.0000 24467.1857 -36848.1649 310.9322 -61315.3507 -36670.5220 310.3866 80.2087 86.5027 352422.4970 -11.2093 -11.3033 PRESSURE: 40228000 113.593 89.5909 81.2269 89.5909 119.316 -8.47188 81.2269 -8.47188 419.784 GPRESSURE: 40228000 156.062 43.7063 20.5001 -53.6322 239.791 93.1868 29.0541 132.347 331.794 PRESSAVG: 40228000 -62.6599 -4.82952 66.6302 -4.82952 52.7312 14.525 66.6302 14.525 20.1895 GPRESSAVG: 40228000 -62.6849 -6.78466 66.7825 -4.4987 53.716 16.1997 69.0405 13.9652 19.389 TIMING: 40228000 CPU: 14952.2, 0.00977215/step Wall: 14952.2, 0.00977215/step, 26.526 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40228000 1913.7379 10603.1997 6900.9621 94.2071 -81357.7149 707.9606 0.0000 0.0000 24557.8898 -36579.7576 312.0849 -61137.6474 -36408.1266 311.0144 217.5643 242.5489 349914.6772 3.4203 3.4734 LDB: ============= START OF LOAD BALANCING ============== 14955.4 LDB: ============== END OF LOAD BALANCING =============== 14955.4 LDB: =============== DONE WITH MIGRATION ================ 14955.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14955.7 LDB: Largest compute 78 load 0.042927 is 13.0% of average load 0.329846 LDB: Average compute 0.012463 is 3.8% of average load 0.329846 LDB: TIME 14955.8 LOAD: AVG 0.329846 MAX 0.356076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14955.8 LOAD: AVG 0.329846 MAX 0.356076 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14955.8 LOAD: AVG 0.329846 MAX 0.349331 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14955.8 LDB: =============== DONE WITH MIGRATION ================ 14955.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40228500 140.245 27.0655 86.1903 27.0655 -74.1348 -230.602 86.1903 -230.602 -294.317 GPRESSURE: 40228500 212.468 -83.472 239.052 40.9667 -20.5724 -126.553 130.509 -344.151 -298.663 PRESSAVG: 40228500 -4.59116 36.6759 27.6182 36.6759 -18.8337 34.3889 27.6182 34.3889 -19.5992 GPRESSAVG: 40228500 -3.76627 37.7353 28.0432 37.7426 -18.8395 32.7632 28.6854 34.0314 -21.2722 TIMING: 40228500 CPU: 14957, 0.00970849/step Wall: 14957, 0.00970849/step, 26.3518 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40228500 1960.1036 10372.6367 6982.8464 83.1386 -81746.9798 677.5763 0.0000 0.0000 24685.0088 -36985.6694 313.7003 -61670.6782 -36790.6223 310.8733 -76.0690 -35.5889 349042.9766 -14.3414 -14.6260 PRESSURE: 40229000 -284.15 90.8372 -100.03 90.8372 -1004.07 70.9253 -100.03 70.9253 -67.5421 GPRESSURE: 40229000 -385.266 42.8416 -135.764 113.683 -749.765 66.8449 -64.6128 -56.9954 -146.028 PRESSAVG: 40229000 -9.9926 11.2507 37.6551 11.2507 -3.21988 15.1064 37.6551 15.1064 -10.2828 GPRESSAVG: 40229000 -11.535 10.9708 39.0311 10.9861 -1.24797 16.1194 35.2677 14.8332 -10.2919 TIMING: 40229000 CPU: 14961.9, 0.00974707/step Wall: 14961.9, 0.00974707/step, 26.4552 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40229000 1907.2033 10499.2863 7005.7857 91.3742 -81135.9585 423.8097 0.0000 0.0000 24373.8903 -36834.6089 309.7466 -61208.4993 -36660.9774 311.8077 -451.9193 -427.0198 350380.4830 -7.8317 -7.6916 PRESSURE: 40229500 170.917 -41.5068 -125.765 -41.5068 -229.916 -156.053 -125.765 -156.053 158.671 GPRESSURE: 40229500 118.725 -193.684 -134.699 36.5562 -97.9033 -97.1011 -181.068 -178.49 113.115 PRESSAVG: 40229500 -72.2222 -27.9293 60.7669 -27.9293 47.3661 11.2676 60.7669 11.2676 6.11563 GPRESSAVG: 40229500 -70.2813 -28.9347 59.8071 -27.0991 45.5323 11.7503 61.5407 14.3952 6.18927 TIMING: 40229500 CPU: 14966.8, 0.00973745/step Wall: 14966.8, 0.00973745/step, 26.4277 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40229500 1881.3299 10403.6059 6949.2113 108.2467 -81544.1914 750.2647 0.0000 0.0000 24552.6662 -36898.8667 312.0185 -61451.5329 -36719.9582 310.4141 33.2238 44.6457 351521.6648 -6.2468 -6.1866 LDB: ============= START OF LOAD BALANCING ============== 14971 LDB: ============== END OF LOAD BALANCING =============== 14971 LDB: =============== DONE WITH MIGRATION ================ 14971 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14971.3 LDB: Largest compute 78 load 0.044237 is 13.4% of average load 0.328970 LDB: Average compute 0.012415 is 3.8% of average load 0.328970 LDB: TIME 14971.3 LOAD: AVG 0.32897 MAX 0.359864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14971.3 LOAD: AVG 0.32897 MAX 0.359864 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14971.4 LOAD: AVG 0.32897 MAX 0.348459 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14971.4 LDB: =============== DONE WITH MIGRATION ================ 14971.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40230000 81.3815 47.1554 7.65974 47.1554 52.7041 -68.8155 7.65974 -68.8155 536.943 GPRESSURE: 40230000 199.998 -81.791 69.8181 26.191 59.5486 74.1022 -162.111 -146.557 452.355 PRESSAVG: 40230000 -60.8199 9.50527 57.7647 9.50527 26.0624 -3.68869 57.7647 -3.68869 8.49104 GPRESSAVG: 40230000 -59.5007 7.43394 58.5291 10.6971 24.9389 -2.38536 54.5869 -5.2888 8.97312 TIMING: 40230000 CPU: 14971.7, 0.00983551/step Wall: 14971.7, 0.00983551/step, 26.6925 hours remaining, 3890.511719 MB of memory 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 1908.2800 10511.8354 6962.7636 91.2219 -81794.4113 837.4427 0.0000 0.0000 24526.5163 -36956.3514 311.6862 -61482.8677 -36779.1283 310.2570 223.6761 237.3005 350794.7310 -8.7555 -8.5296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40230000 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: 40230500 -178.212 -368.715 154.592 -368.715 -291.41 199.274 154.592 199.274 -110.023 GPRESSURE: 40230500 -174.792 -398.909 -93.7234 -361.416 -333.162 33.3167 275.246 -14.5692 -75.2473 PRESSAVG: 40230500 14.4386 17.7902 -3.74231 17.7902 -16.7253 -0.284771 -3.74231 -0.284771 8.09145 GPRESSAVG: 40230500 14.9803 18.8499 -5.25856 17.4824 -16.6476 -2.97366 -0.139604 -0.642102 8.24047 TIMING: 40230500 CPU: 14976.6, 0.00972636/step Wall: 14976.6, 0.00972635/step, 26.3949 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40230500 1893.2151 10388.6276 6987.6138 88.0735 -81519.0017 523.2633 0.0000 0.0000 24560.0356 -37078.1728 312.1121 -61638.2085 -36889.7058 309.9707 -193.2150 -194.4006 349817.3008 1.9349 2.1910 PRESSURE: 40231000 -71.1912 46.5974 -283.723 46.5974 -182.704 150.545 -283.723 150.545 -576.183 GPRESSURE: 40231000 -118.275 270.77 -72.9331 51.4296 -164.128 194.34 -361.458 3.20813 -479.113 PRESSAVG: 40231000 16.5945 30.1395 43.195 30.1395 -7.50555 15.5772 43.195 15.5772 6.41159 GPRESSAVG: 40231000 17.1693 31.6309 43.7384 30.159 -6.40822 16.3571 42.7155 15.0735 6.14763 TIMING: 40231000 CPU: 14981.4, 0.00969913/step Wall: 14981.4, 0.00969913/step, 26.3197 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40231000 1889.1561 10537.1523 6930.7686 90.4437 -81575.2449 708.4495 0.0000 0.0000 24306.6789 -37112.5958 308.8924 -61419.2748 -36937.4897 310.0514 -276.6925 -253.8387 351037.3220 5.1668 5.6362 LDB: ============= START OF LOAD BALANCING ============== 14986.6 LDB: ============== END OF LOAD BALANCING =============== 14986.6 LDB: =============== DONE WITH MIGRATION ================ 14986.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14986.9 LDB: Largest compute 78 load 0.040854 is 12.3% of average load 0.331046 LDB: Average compute 0.012441 is 3.8% of average load 0.331046 LDB: TIME 14987 LOAD: AVG 0.331046 MAX 0.361948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 14987 LOAD: AVG 0.331046 MAX 0.361948 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 14987 LOAD: AVG 0.331046 MAX 0.350513 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 14987 LDB: =============== DONE WITH MIGRATION ================ 14987 Info: useSync: 1 useProxySync: 0 PRESSURE: 40231500 303.065 -278.604 123.599 -278.604 310.038 42.3154 123.599 42.3154 -13.4873 GPRESSURE: 40231500 409.03 -290.69 210.586 -81.2696 122.44 69.8902 -37.3382 143.601 123.257 PRESSAVG: 40231500 -20.3067 18.0446 12.6121 18.0446 -42.2671 -32.0406 12.6121 -32.0406 -31.3757 GPRESSAVG: 40231500 -18.4947 17.4835 12.8088 17.9467 -41.6611 -31.8713 13.398 -30.3984 -30.5717 TIMING: 40231500 CPU: 14986.3, 0.00981205/step Wall: 14986.3, 0.00981205/step, 26.6247 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40231500 1855.7792 10450.6702 6881.7195 79.5561 -81508.5348 773.2908 0.0000 0.0000 24234.4808 -37233.0380 307.9749 -61467.5189 -37044.1771 309.8671 199.8719 218.2423 351880.2519 -31.3165 -30.2425 PRESSURE: 40232000 62.5055 -156.221 -181.211 -156.221 601.733 20.5975 -181.211 20.5975 215.425 GPRESSURE: 40232000 8.51128 -94.8311 -157.845 -48.2346 790.366 57.9095 -297.802 81.5194 108.429 PRESSAVG: 40232000 66.4632 -6.54592 -6.84491 -6.54592 -86.8799 -26.6054 -6.84491 -26.6054 -5.80512 GPRESSAVG: 40232000 66.4229 -5.61669 -6.82682 -7.70242 -85.3262 -28.0622 -6.29532 -27.133 -5.87198 TIMING: 40232000 CPU: 14991.2, 0.0096946/step Wall: 14991.2, 0.0096946/step, 26.3047 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40232000 1882.9481 10392.0377 6887.0143 81.8001 -81419.6245 640.6062 0.0000 0.0000 24345.1938 -37190.0242 309.3819 -61535.2181 -37019.7077 309.9797 293.2212 302.4356 351203.1336 -8.7406 -8.2584 PRESSURE: 40232500 -74.5856 -147.671 -182.705 -147.671 -192.334 -70.9296 -182.705 -70.9296 -1.26359 GPRESSURE: 40232500 -150.538 -186.361 -110.626 -172.123 -18.3879 -20.8404 -93.5645 -85.7434 1.80063 PRESSAVG: 40232500 30.7932 -19.8844 -13.1714 -19.8844 14.8744 9.32761 -13.1714 9.32761 5.70503 GPRESSAVG: 40232500 29.9536 -21.0377 -12.4972 -18.8245 12.713 9.83067 -11.6553 9.39116 5.07672 TIMING: 40232500 CPU: 14996.1, 0.00979241/step Wall: 14996.1, 0.00979241/step, 26.5687 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40232500 1880.5104 10405.9309 6923.6370 101.2902 -81717.7359 663.4781 0.0000 0.0000 24470.9630 -37271.9262 310.9802 -61742.8892 -37088.4566 309.8294 -89.3944 -55.7083 350347.9657 17.1242 15.9144 LDB: ============= START OF LOAD BALANCING ============== 15002.2 LDB: ============== END OF LOAD BALANCING =============== 15002.2 LDB: =============== DONE WITH MIGRATION ================ 15002.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15002.5 LDB: Largest compute 2463 load 0.043205 is 13.1% of average load 0.329019 LDB: Average compute 0.012444 is 3.8% of average load 0.329019 LDB: TIME 15002.5 LOAD: AVG 0.329019 MAX 0.356633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15002.5 LOAD: AVG 0.329019 MAX 0.356633 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15002.6 LOAD: AVG 0.329019 MAX 0.348519 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15002.6 LDB: =============== DONE WITH MIGRATION ================ 15002.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40233000 112.464 -159.924 114.293 -159.924 239.603 -42.5123 114.293 -42.5123 42.434 GPRESSURE: 40233000 192.548 18.4857 103.755 -96.318 151.342 -89.8611 55.2451 -169.631 120.23 PRESSAVG: 40233000 -26.4885 -16.6608 27.705 -16.6608 7.24491 26.1308 27.705 26.1308 -13.1509 GPRESSAVG: 40233000 -27.5033 -15.45 26.3942 -16.6971 4.93572 25.9901 29.25 26.6227 -13.5214 TIMING: 40233000 CPU: 15000.9, 0.00975031/step Wall: 15000.9, 0.00975031/step, 26.4531 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40233000 1915.4391 10316.4227 6905.3629 81.1866 -81241.6139 474.5137 0.0000 0.0000 24476.2704 -37072.4186 311.0476 -61548.6889 -36876.8549 308.8273 131.5004 154.7064 350440.4320 -10.7982 -12.0297 PRESSURE: 40233500 -415.036 -16.529 334.64 -16.529 -110.051 182.396 334.64 182.396 -360.917 GPRESSURE: 40233500 -418.776 -109.319 355.707 -68.242 -40.5523 174.622 59.1891 97.6614 -318.369 PRESSAVG: 40233500 -23.9476 -8.97025 39.8964 -8.97025 -30.0452 43.0096 39.8964 43.0096 -28.6879 GPRESSAVG: 40233500 -23.9708 -10.7475 41.1473 -11.5918 -29.1111 44.3993 41.6709 43.4779 -29.2594 TIMING: 40233500 CPU: 15005.8, 0.00977096/step Wall: 15005.8, 0.00977096/step, 26.5078 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40233500 1899.0872 10429.3276 6959.5245 97.5325 -81161.8172 377.0184 0.0000 0.0000 24522.0141 -36877.3129 311.6289 -61399.3269 -36695.7587 311.2818 -295.3348 -259.2325 350477.1559 -27.5603 -27.4471 PRESSURE: 40234000 237.344 -106.898 62.6727 -106.898 43.9059 237.702 62.6727 237.702 173.859 GPRESSURE: 40234000 183.965 -221.08 149.361 -227.925 91.8996 230.346 -73.6408 320.154 321.159 PRESSAVG: 40234000 -32.308 31.0985 3.51313 31.0985 66.2689 7.10615 3.51313 7.10615 2.16189 GPRESSAVG: 40234000 -32.7819 28.5457 3.75265 32.2343 67.9685 7.8872 2.94227 6.15529 1.39469 TIMING: 40234000 CPU: 15010.7, 0.00974129/step Wall: 15010.7, 0.00974129/step, 26.426 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40234000 1912.4532 10419.5866 6919.2828 89.7392 -81522.4671 589.4111 0.0000 0.0000 24491.8795 -37100.1146 311.2460 -61591.9941 -36921.3315 310.6284 151.7027 199.0079 348804.2537 12.0409 12.1938 PRESSURE: 40234500 -234.257 -42.6569 405.262 -42.6569 32.2363 213.349 405.262 213.349 438.06 GPRESSURE: 40234500 -96.7154 -93.966 433.212 -157.542 -12.6222 216.242 225.601 221.721 368.532 PRESSAVG: 40234500 63.9728 53.7775 -42.4995 53.7775 -54.8389 83.668 -42.4995 83.668 -8.72009 GPRESSAVG: 40234500 65.2232 56.039 -41.1458 51.5895 -57.2092 85.1285 -44.804 81.8712 -8.61236 TIMING: 40234500 CPU: 15015.5, 0.00968215/step Wall: 15015.5, 0.00968215/step, 26.2642 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40234500 1867.5777 10415.4221 6910.1875 81.5524 -81408.3246 674.4709 0.0000 0.0000 24471.8954 -36987.2185 310.9920 -61459.1140 -36804.1961 310.9090 78.6797 86.3980 349433.0639 0.1379 -0.1995 LDB: ============= START OF LOAD BALANCING ============== 15017.7 LDB: ============== END OF LOAD BALANCING =============== 15017.7 LDB: =============== DONE WITH MIGRATION ================ 15017.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15018.1 LDB: Largest compute 77 load 0.043399 is 13.1% of average load 0.331573 LDB: Average compute 0.012493 is 3.8% of average load 0.331573 LDB: TIME 15018.1 LOAD: AVG 0.331573 MAX 0.353391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15018.1 LOAD: AVG 0.331573 MAX 0.353391 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15018.1 LOAD: AVG 0.331573 MAX 0.351039 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15018.1 LDB: =============== DONE WITH MIGRATION ================ 15018.1 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 PRESSURE: 40235000 674.685 38.6162 -53.7039 38.6162 19.8336 -167.479 -53.7039 -167.479 445.917 GPRESSURE: 40235000 531.85 84.9145 -405.465 68.2651 179.52 -5.91543 263.708 -13.4655 484.364 PRESSAVG: 40235000 -9.51018 43.9285 72.0683 43.9285 -24.189 0.736293 72.0683 0.736293 19.9861 GPRESSAVG: 40235000 -10.2748 45.0928 72.13 45.1944 -25.0334 1.02419 75.041 1.90162 21.5022 TIMING: 40235000 CPU: 15020.4, 0.00978367/step Wall: 15020.4, 0.00978366/step, 26.5382 hours remaining, 3890.511719 MB of memory 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 1868.5174 10533.5408 6924.9255 87.6258 -81270.8459 527.6292 0.0000 0.0000 24607.2067 -36721.4006 312.7116 -61328.6073 -36546.2447 311.2400 380.1453 398.5779 350285.2936 -4.5710 -4.6020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40235000 WRITING VELOCITIES TO RESTART FILE AT STEP 40235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40235500 656.036 -398.101 -189.368 -398.101 58.7015 293.58 -189.368 293.58 415.277 GPRESSURE: 40235500 721.807 -495.534 -235.884 -323.89 -29.6379 248.763 -136.774 191.911 550.68 PRESSAVG: 40235500 10.4404 -25.5316 -11.685 -25.5316 -76.7664 5.23005 -11.685 5.23005 15.9509 GPRESSAVG: 40235500 10.7975 -26.5885 -13.3383 -24.7949 -75.3536 5.73941 -11.5609 5.18676 14.4767 TIMING: 40235500 CPU: 15025.3, 0.00977138/step Wall: 15025.3, 0.00977138/step, 26.5035 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40235500 1920.2157 10442.3437 6909.7812 90.6597 -81484.7838 879.8950 0.0000 0.0000 24614.9578 -36626.9308 312.8101 -61241.8886 -36458.7538 311.9707 376.6718 414.2831 350222.0183 -16.7917 -16.6932 PRESSURE: 40236000 123.785 81.8808 -318.952 81.8808 326.854 -126.268 -318.952 -126.268 42.2352 GPRESSURE: 40236000 236.906 -97.1825 -303.197 -75.9096 273.707 -153.051 -95.3981 -7.12905 53.5674 PRESSAVG: 40236000 41.248 -7.5941 -1.66847 -7.5941 -26.6987 27.9071 -1.66847 27.9071 23.9761 GPRESSAVG: 40236000 41.1526 -8.00643 -1.125 -8.70064 -27.0284 27.4752 -3.79259 28.0995 23.6392 TIMING: 40236000 CPU: 15030.2, 0.00968378/step Wall: 15030.2, 0.00968379/step, 26.2646 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40236000 1909.8787 10539.2448 6918.5560 86.5954 -81267.2657 728.4706 0.0000 0.0000 24694.1235 -36390.3968 313.8161 -61084.5202 -36218.8290 312.9830 164.2913 188.0602 351055.1176 12.8418 12.5878 LDB: ============= START OF LOAD BALANCING ============== 15033.3 LDB: ============== END OF LOAD BALANCING =============== 15033.3 LDB: =============== DONE WITH MIGRATION ================ 15033.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15033.7 LDB: Largest compute 2463 load 0.044123 is 13.4% of average load 0.328562 LDB: Average compute 0.012440 is 3.8% of average load 0.328562 LDB: TIME 15033.7 LOAD: AVG 0.328562 MAX 0.356947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15033.7 LOAD: AVG 0.328562 MAX 0.356947 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15033.7 LOAD: AVG 0.328562 MAX 0.348006 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15033.7 LDB: =============== DONE WITH MIGRATION ================ 15033.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40236500 -75.4441 178.788 69.669 178.788 -64.6485 252.678 69.669 252.678 -258.234 GPRESSURE: 40236500 -34.0136 129.185 73.2526 224.402 -51.9571 201.762 246.631 -37.0696 -221.948 PRESSAVG: 40236500 35.4234 31.9827 15.0714 31.9827 -37.081 27.344 15.0714 27.344 -6.99427 GPRESSAVG: 40236500 33.911 29.3151 10.9762 31.6633 -36.3673 28.2675 17.1634 26.4382 -6.71574 TIMING: 40236500 CPU: 15035, 0.00975409/step Wall: 15035, 0.00975409/step, 26.4539 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40236500 1921.8793 10522.5270 6822.2294 83.9326 -81210.3447 567.1520 0.0000 0.0000 24615.5911 -36677.0333 312.8181 -61292.6244 -36492.8380 312.4795 -132.7757 -102.6396 351345.7482 -2.8840 -3.0574 PRESSURE: 40237000 -367.017 67.0039 201.76 67.0039 -159.778 143.655 201.76 143.655 258.21 GPRESSURE: 40237000 -291.22 145.538 95.3879 -18.4356 -196.213 175.144 168.536 343.524 278.951 PRESSAVG: 40237000 48.0066 18.5652 -16.4161 18.5652 -61.6168 10.8682 -16.4161 10.8682 -11.1901 GPRESSAVG: 40237000 47.7276 20.7456 -15.5769 19.2805 -61.5842 10.3918 -15.8077 11.7411 -11.4304 TIMING: 40237000 CPU: 15039.9, 0.00972716/step Wall: 15039.9, 0.00972716/step, 26.3795 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40237000 1949.3237 10390.4177 6859.7716 88.1881 -81217.8643 619.9484 0.0000 0.0000 24494.5536 -36815.6610 311.2800 -61310.2147 -36641.0118 311.5883 -89.5283 -69.4939 352185.0535 -8.2668 -8.4290 PRESSURE: 40237500 -156.278 188.394 112.242 188.394 -369.423 -104.695 112.242 -104.695 -217.22 GPRESSURE: 40237500 5.39212 241.945 204.485 311.242 -571.099 -90.9332 -108.791 -268.721 -104.122 PRESSAVG: 40237500 -5.15024 15.7423 -40.9631 15.7423 32.6581 -30.9756 -40.9631 -30.9756 1.2116 GPRESSAVG: 40237500 -6.60752 14.9709 -41.3625 15.0762 32.8634 -31.1363 -41.7323 -34.0883 1.34996 TIMING: 40237500 CPU: 15044.8, 0.00971376/step Wall: 15044.8, 0.00971376/step, 26.3418 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40237500 1939.9152 10410.4172 6911.0626 95.5615 -81149.3395 403.4883 0.0000 0.0000 24696.3645 -36692.5302 313.8446 -61388.8947 -36513.2950 311.4153 -247.6407 -223.2763 352230.9163 9.5731 9.2019 LDB: ============= START OF LOAD BALANCING ============== 15048.9 LDB: ============== END OF LOAD BALANCING =============== 15048.9 LDB: =============== DONE WITH MIGRATION ================ 15048.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15049.3 LDB: Largest compute 2528 load 0.042100 is 12.8% of average load 0.330018 LDB: Average compute 0.012448 is 3.8% of average load 0.330018 LDB: TIME 15049.3 LOAD: AVG 0.330018 MAX 0.358336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15049.3 LOAD: AVG 0.330018 MAX 0.358336 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15049.3 LOAD: AVG 0.330018 MAX 0.347217 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15049.3 LDB: =============== DONE WITH MIGRATION ================ 15049.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40238000 -635.087 237.345 -73.7806 237.345 -758.76 284.383 -73.7806 284.383 104.676 GPRESSURE: 40238000 -566.23 65.2375 -195.684 136.122 -759.115 252.891 -17.8909 414.513 62.8074 PRESSAVG: 40238000 24.4732 48.9216 0.992248 48.9216 -68.6502 -9.05816 0.992248 -9.05816 -11.4422 GPRESSAVG: 40238000 24.0593 50.2562 2.17175 46.4029 -67.2098 -11.0552 2.06556 -8.79084 -12.7573 TIMING: 40238000 CPU: 15049.6, 0.00966688/step Wall: 15049.6, 0.00966688/step, 26.2134 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40238000 1887.3828 10458.0257 6904.4337 91.6718 -81199.9051 493.5533 0.0000 0.0000 24635.0702 -36729.7676 313.0657 -61364.8378 -36557.0882 311.3547 -429.7236 -420.8460 351886.3928 -18.5397 -18.6359 PRESSURE: 40238500 -80.9025 88.0227 243.177 88.0227 347.454 -81.735 243.177 -81.735 74.8409 GPRESSURE: 40238500 -41.7148 258.138 261.845 12.4899 417.718 -78.75 364.754 -113.448 -30.8511 PRESSAVG: 40238500 -9.82901 -11.3758 1.97861 -11.3758 -19.7371 -9.44772 1.97861 -9.44772 -32.1816 GPRESSAVG: 40238500 -9.78841 -11.4698 2.22506 -11.1603 -20.0898 -9.72478 1.72814 -10.565 -32.701 TIMING: 40238500 CPU: 15054.5, 0.00974825/step Wall: 15054.5, 0.00974825/step, 26.4326 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40238500 1884.6171 10343.4853 6932.7256 83.2646 -81668.4907 723.1723 0.0000 0.0000 24699.5236 -37001.7022 313.8848 -61701.2258 -36821.1467 310.7651 113.7974 115.0506 350803.5456 -20.5826 -20.8597 PRESSURE: 40239000 -326.973 -334.02 76.1574 -334.02 -662.598 380.238 76.1574 380.238 -108.716 GPRESSURE: 40239000 -423.31 -346.494 125.755 -339.518 -558.636 385.057 14.6154 490.742 -42.3998 PRESSAVG: 40239000 17.8501 -17.7793 -35.2568 -17.7793 -14.3612 38.8579 -35.2568 38.8579 -11.4206 GPRESSAVG: 40239000 20.5276 -17.6521 -35.1807 -17.8897 -14.6857 38.8294 -34.7272 39.0627 -9.10314 TIMING: 40239000 CPU: 15059.3, 0.00974066/step Wall: 15059.3, 0.00974065/step, 26.4107 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40239000 1942.0283 10495.5274 6876.7359 76.4253 -81320.9774 535.2648 0.0000 0.0000 24343.1108 -37051.8849 309.3554 -61394.9957 -36872.4470 311.2550 -366.0954 -341.4486 350505.7509 -2.6439 -1.0871 LDB: ============= START OF LOAD BALANCING ============== 15064.5 LDB: ============== END OF LOAD BALANCING =============== 15064.5 LDB: =============== DONE WITH MIGRATION ================ 15064.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15064.9 LDB: Largest compute 78 load 0.047405 is 14.4% of average load 0.328678 LDB: Average compute 0.012466 is 3.8% of average load 0.328678 LDB: TIME 15064.9 LOAD: AVG 0.328678 MAX 0.365758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15064.9 LOAD: AVG 0.328678 MAX 0.365758 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15064.9 LOAD: AVG 0.328678 MAX 0.347968 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15064.9 LDB: =============== DONE WITH MIGRATION ================ 15064.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40239500 -118.426 191.628 -126.874 191.628 -168.386 80.1736 -126.874 80.1736 -369.043 GPRESSURE: 40239500 -173.14 60.6612 -193.17 39.9228 3.38078 33.4882 73.4285 242.537 -408.298 PRESSAVG: 40239500 24.9397 -36.5632 -7.96561 -36.5632 -1.31094 74.8553 -7.96561 74.8553 5.29805 GPRESSAVG: 40239500 25.0864 -36.7121 -5.73455 -36.7958 -1.92564 73.879 -7.97048 74.5244 4.63093 TIMING: 40239500 CPU: 15064.2, 0.0097813/step Wall: 15064.2, 0.0097813/step, 26.5195 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40239500 1963.2210 10449.0190 6898.0287 85.5679 -81420.7731 468.3353 0.0000 0.0000 24268.6663 -37287.9348 308.4094 -61556.6011 -37108.9786 310.0651 -218.6184 -192.6857 350905.8329 9.6423 9.2639 PRESSURE: 40240000 397.139 368.959 139.403 368.959 131.695 -99.5903 139.403 -99.5903 48.722 GPRESSURE: 40240000 340.229 466.417 223.747 142.128 240.469 -71.2677 122.223 61.4041 -2.90387 PRESSAVG: 40240000 25.7125 -15.889 -19.3039 -15.889 -44.8874 59.6822 -19.3039 59.6822 16.3354 GPRESSAVG: 40240000 24.1839 -14.3908 -19.6764 -15.1114 -46.2772 59.9086 -20.0769 59.9738 15.9655 TIMING: 40240000 CPU: 15069.1, 0.00968583/step Wall: 15069.1, 0.00968583/step, 26.2594 hours remaining, 3890.511719 MB of memory 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 1964.1681 10408.1104 6805.2223 96.4732 -81619.0682 645.5947 0.0000 0.0000 24302.1531 -37397.3465 308.8349 -61699.4996 -37225.7638 308.5139 192.5187 192.5979 350692.7263 -0.9465 -2.0426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40240000 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: 40240500 -65.9952 -275.552 229.739 -275.552 193.456 10.207 229.739 10.207 -245.105 GPRESSURE: 40240500 52.4771 -291.162 154.3 -401.88 75.6036 -41.3757 101.772 105.103 -160.906 PRESSAVG: 40240500 -22.8314 -7.23938 -14.9568 -7.23938 -33.4218 22.203 -14.9568 22.203 8.9241 GPRESSAVG: 40240500 -21.7953 -8.42717 -12.4967 -6.70296 -34.8383 21.5526 -16.6734 21.9374 10.3661 TIMING: 40240500 CPU: 15074, 0.00980089/step Wall: 15074, 0.00980089/step, 26.5699 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40240500 1936.4961 10464.7634 6880.6451 90.9485 -81180.8738 597.4286 0.0000 0.0000 24394.3453 -36816.2469 310.0065 -61210.5922 -36637.6530 311.0420 -39.2148 -10.9417 349857.5518 -15.7764 -15.4225 LDB: ============= START OF LOAD BALANCING ============== 15080.1 LDB: ============== END OF LOAD BALANCING =============== 15080.1 LDB: =============== DONE WITH MIGRATION ================ 15080.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15080.4 LDB: Largest compute 2527 load 0.042419 is 12.8% of average load 0.330374 LDB: Average compute 0.012451 is 3.8% of average load 0.330374 LDB: TIME 15080.4 LOAD: AVG 0.330374 MAX 0.367439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15080.4 LOAD: AVG 0.330374 MAX 0.367439 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15080.5 LOAD: AVG 0.330374 MAX 0.349543 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15080.5 LDB: =============== DONE WITH MIGRATION ================ 15080.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40241000 212.405 -25.0871 -247.498 -25.0871 28.3099 373.876 -247.498 373.876 -335.62 GPRESSURE: 40241000 309.686 -52.4131 -221.603 39.8156 -99.921 275.367 -400.619 302.998 -292.742 PRESSAVG: 40241000 -11.3002 -7.72985 22.9961 -7.72985 -6.70891 0.278253 22.9961 0.278252 41.2244 GPRESSAVG: 40241000 -10.8086 -10.4171 24.763 -7.87886 -6.24985 0.666354 23.636 0.632242 41.0996 TIMING: 40241000 CPU: 15078.9, 0.00975499/step Wall: 15078.9, 0.009755/step, 26.4442 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40241000 1952.9559 10585.5962 6876.6937 83.5367 -81260.0181 528.2869 0.0000 0.0000 24304.0816 -36928.8671 308.8594 -61232.9488 -36763.0516 310.5035 -31.6352 -27.6589 349881.4068 7.7384 8.0137 PRESSURE: 40241500 -282.759 -113.141 -11.6772 -113.141 -172.4 57.5015 -11.6772 57.5015 -428.049 GPRESSURE: 40241500 -282.952 -13.9898 259.582 -107.94 -254.36 134.162 -156.245 105.622 -338.618 PRESSAVG: 40241500 -12.4367 5.69504 22.3196 5.69504 -6.8165 47.1722 22.3196 47.1722 -1.30347 GPRESSAVG: 40241500 -11.9425 5.9492 23.1648 6.59503 -6.67668 48.1868 20.6102 46.0429 -1.47491 TIMING: 40241500 CPU: 15083.7, 0.00961642/step Wall: 15083.7, 0.00961642/step, 26.0672 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40241500 1966.7858 10490.5409 6897.5654 93.6293 -81485.4229 709.3759 0.0000 0.0000 24461.9973 -36865.5283 310.8662 -61327.5257 -36680.4546 310.3138 -294.4028 -291.9770 349389.7709 -6.8522 -6.6980 PRESSURE: 40242000 -255.089 61.4403 -285.892 61.4403 -757.473 -373.767 -285.892 -373.767 -970.98 GPRESSURE: 40242000 -266.399 231.079 -130.991 223.782 -703.269 -344.643 -368.608 -341.102 -937.616 PRESSAVG: 40242000 -20.0393 -39.7793 44.5728 -39.7793 43.4645 31.9038 44.5728 31.9038 1.69941 GPRESSAVG: 40242000 -19.2225 -40.8527 44.8215 -39.6928 42.6864 32.6538 45.4758 33.5261 1.09619 TIMING: 40242000 CPU: 15088.5, 0.00970887/step Wall: 15088.5, 0.00970887/step, 26.3164 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40242000 1911.4807 10429.3404 6869.2452 98.9323 -81221.1158 398.1496 0.0000 0.0000 24332.6737 -37181.2938 309.2228 -61513.9675 -37006.4722 310.2380 -661.1804 -635.7615 351259.1552 8.3749 8.1867 PRESSURE: 40242500 263.517 -132.888 298.705 -132.888 -744.667 -37.6069 298.705 -37.6069 -234.736 GPRESSURE: 40242500 148.999 -200.818 393.185 -9.3539 -592.38 -22.6726 131.859 -84.471 -188.205 PRESSAVG: 40242500 4.32105 17.0678 26.6357 17.0678 -55.0325 -22.0761 26.6357 -22.0761 32.9248 GPRESSAVG: 40242500 6.15385 19.7025 24.8145 17.0322 -54.0554 -20.9137 27.4809 -20.9588 33.0918 TIMING: 40242500 CPU: 15093.3, 0.00965612/step Wall: 15093.3, 0.00965612/step, 26.1721 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40242500 1924.9194 10459.3957 6813.4992 92.1121 -81546.6395 615.3455 0.0000 0.0000 24432.3117 -37209.0558 310.4890 -61641.3675 -37021.8098 309.6869 -238.6284 -210.5286 350388.0754 -5.9289 -4.9366 LDB: ============= START OF LOAD BALANCING ============== 15095.5 LDB: ============== END OF LOAD BALANCING =============== 15095.5 LDB: =============== DONE WITH MIGRATION ================ 15095.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15095.9 LDB: Largest compute 2465 load 0.042500 is 12.8% of average load 0.331916 LDB: Average compute 0.012488 is 3.8% of average load 0.331916 LDB: TIME 15095.9 LOAD: AVG 0.331916 MAX 0.357179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15095.9 LOAD: AVG 0.331916 MAX 0.357179 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15095.9 LOAD: AVG 0.331916 MAX 0.351593 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15095.9 LDB: =============== DONE WITH MIGRATION ================ 15095.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40243000 347.635 30.0677 31.398 30.0677 -31.4139 13.8747 31.398 13.8747 124.262 GPRESSURE: 40243000 348.321 114.005 74.7986 70.9742 74.5482 -18.0667 55.566 204.518 94.038 PRESSAVG: 40243000 27.7281 16.5801 26.6057 16.5801 -99.3398 45.9921 26.6057 45.9921 -8.92447 GPRESSAVG: 40243000 27.3272 13.2187 27.2953 17.016 -98.7847 45.5727 26.3737 46.1276 -9.23256 TIMING: 40243000 CPU: 15098.2, 0.00971197/step Wall: 15098.2, 0.00971197/step, 26.3221 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40243000 1877.0097 10444.6558 6801.4412 90.2577 -81741.3822 780.3471 0.0000 0.0000 24355.0990 -37392.5717 309.5078 -61747.6707 -37218.1710 309.4371 146.8278 172.3024 350949.9615 -26.8454 -26.8967 PRESSURE: 40243500 85.4026 -340.06 -86.6976 -340.06 -380.249 251.499 -86.6976 251.499 -294.816 GPRESSURE: 40243500 180.541 -375.696 -155.952 -368.315 -307.217 -28.8563 -98.0092 88.7005 -385.744 PRESSAVG: 40243500 34.3728 -32.2217 -55.1656 -32.2217 -64.7517 -3.62689 -55.1656 -3.62689 46.6262 GPRESSAVG: 40243500 33.3262 -31.466 -54.6388 -32.9924 -64.1459 -2.75592 -54.3901 -4.20622 46.1249 TIMING: 40243500 CPU: 15103.1, 0.00974354/step Wall: 15103.1, 0.00974354/step, 26.4063 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40243500 2004.9936 10442.9100 6917.9538 99.3060 -81714.3306 671.2544 0.0000 0.0000 24488.8899 -37089.0228 311.2080 -61577.9128 -36902.1441 308.6630 -196.5542 -170.8068 350300.5028 5.4157 5.1017 PRESSURE: 40244000 136.33 73.2479 -604.822 73.2479 -303.729 -42.4779 -604.822 -42.4779 -461.784 GPRESSURE: 40244000 48.4834 321.594 -439.329 99.1511 -270.011 -65.4476 -516.202 41.7531 -403.01 PRESSAVG: 40244000 46.0933 12.8446 -11.0623 12.8446 11.3871 27.1518 -11.0623 27.1518 23.9081 GPRESSAVG: 40244000 45.8299 13.5199 -11.0542 11.8758 13.0452 26.4677 -11.7148 26.7406 24.0923 TIMING: 40244000 CPU: 15107.9, 0.0097013/step Wall: 15107.9, 0.0097013/step, 26.2905 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40244000 1910.1424 10422.4580 6893.5619 97.4900 -81414.5555 693.9649 0.0000 0.0000 24415.6188 -36981.3196 310.2769 -61396.9384 -36797.0910 311.0098 -209.7278 -208.1791 350514.7388 27.1295 27.6558 LDB: ============= START OF LOAD BALANCING ============== 15111.1 LDB: ============== END OF LOAD BALANCING =============== 15111.1 LDB: =============== DONE WITH MIGRATION ================ 15111.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15111.5 LDB: Largest compute 2465 load 0.043658 is 13.3% of average load 0.329431 LDB: Average compute 0.012429 is 3.8% of average load 0.329431 LDB: TIME 15111.5 LOAD: AVG 0.329431 MAX 0.354475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15111.5 LOAD: AVG 0.329431 MAX 0.354475 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15111.5 LOAD: AVG 0.329431 MAX 0.348649 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15111.5 LDB: =============== DONE WITH MIGRATION ================ 15111.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40244500 -155.863 222.99 -179.212 222.99 277.639 -191.23 -179.212 -191.23 -115.924 GPRESSURE: 40244500 -10.5599 134.48 4.6203 201.077 181.605 -152.43 -174.923 -267.116 -59.8818 PRESSAVG: 40244500 -28.2672 -19.9261 -40.4221 -19.9261 16.1323 61.9538 -40.4221 61.9538 -13.8898 GPRESSAVG: 40244500 -25.9507 -22.3818 -42.0297 -18.2376 15.2077 63.9459 -39.1637 61.7403 -13.5547 TIMING: 40244500 CPU: 15112.8, 0.00970171/step Wall: 15112.8, 0.00970171/step, 26.2903 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40244500 1872.9554 10491.7154 6927.6594 86.9326 -81768.8614 675.2671 0.0000 0.0000 24460.1980 -37254.1334 310.8434 -61714.3315 -37076.2127 309.8428 1.9508 37.0543 350234.9664 -8.6749 -8.0992 PRESSURE: 40245000 66.8531 85.1178 175.804 85.1178 80.3742 200.048 175.804 200.048 169.128 GPRESSURE: 40245000 108.038 9.99665 187.544 8.05758 120.182 125.485 245.053 411.051 172.791 PRESSAVG: 40245000 -38.2374 35.133 0.682534 35.133 -28.5111 16.3303 0.682534 16.3303 7.43956 GPRESSAVG: 40245000 -37.7305 35.9634 3.4427 35.4661 -26.2473 15.9117 -2.88722 16.5021 6.97395 TIMING: 40245000 CPU: 15117.6, 0.00971574/step Wall: 15117.6, 0.00971574/step, 26.327 hours remaining, 3890.511719 MB of memory 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 1899.8179 10496.6715 6923.1850 101.1902 -81786.8862 913.2482 0.0000 0.0000 24290.9911 -37161.7823 308.6931 -61452.7734 -36984.0109 310.3015 105.4518 133.6704 351170.0009 -19.7697 -19.0013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40245000 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: 40245500 362.607 57.1475 120.92 57.1475 413.434 5.94088 120.92 5.94088 481.152 GPRESSURE: 40245500 440.191 91.9231 56.4667 66.4774 484.237 -26.2342 98.9481 55.5213 388.571 PRESSAVG: 40245500 -23.0936 36.7095 -29.1574 36.7095 -22.9419 29.0357 -29.1574 29.0357 24.2749 GPRESSAVG: 40245500 -22.7891 37.2191 -30.5593 36.6223 -23.4932 29.1268 -31.0917 27.5808 24.1608 TIMING: 40245500 CPU: 15122.5, 0.00975571/step Wall: 15122.5, 0.00975571/step, 26.4339 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40245500 1929.1881 10416.0022 6938.0631 91.1130 -81621.1629 686.7676 0.0000 0.0000 24531.2947 -37028.7342 311.7469 -61560.0288 -36849.1445 310.6033 419.0646 437.6665 349674.5176 -7.2536 -7.3738 LDB: ============= START OF LOAD BALANCING ============== 15126.6 LDB: ============== END OF LOAD BALANCING =============== 15126.6 LDB: =============== DONE WITH MIGRATION ================ 15126.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15127 LDB: Largest compute 78 load 0.041996 is 12.6% of average load 0.332017 LDB: Average compute 0.012516 is 3.8% of average load 0.332017 LDB: TIME 15127 LOAD: AVG 0.332017 MAX 0.362685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15127 LOAD: AVG 0.332017 MAX 0.362685 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15127 LOAD: AVG 0.332017 MAX 0.35106 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15127.1 LDB: =============== DONE WITH MIGRATION ================ 15127.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40246000 -587.116 36.6303 -69.6353 36.6303 -40.8092 -90.2775 -69.6353 -90.2775 -458.343 GPRESSURE: 40246000 -638.08 120.942 -108.147 23.8992 10.0974 8.46728 -170.468 25.0393 -375.575 PRESSAVG: 40246000 16.0951 -52.3446 81.5685 -52.3446 -15.7509 67.0541 81.5685 67.0541 -9.97265 GPRESSAVG: 40246000 16.1119 -49.9201 80.5139 -53.2428 -16.6129 65.8154 82.7361 69.5746 -11.4527 TIMING: 40246000 CPU: 15127.4, 0.00973322/step Wall: 15127.4, 0.00973322/step, 26.3716 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40246000 1920.2126 10487.6789 6849.5264 96.6354 -81207.2619 263.6750 0.0000 0.0000 24405.6029 -37183.9307 310.1496 -61589.5336 -37001.1454 310.5355 -362.0894 -334.5193 351043.4580 -3.2095 -3.9846 PRESSURE: 40246500 -645.013 -30.2366 -13.412 -30.2366 -50.8599 -220.772 -13.412 -220.772 357.644 GPRESSURE: 40246500 -498.975 190.506 60.4481 26.3018 -11.4196 -195.671 -150.051 -21.6985 212.885 PRESSAVG: 40246500 21.0669 -86.8457 22.2737 -86.8457 -0.77329 38.9758 22.2737 38.9758 -40.4281 GPRESSAVG: 40246500 20.8358 -86.8069 22.9058 -86.9604 0.840659 38.6218 21.5332 38.5411 -40.0686 TIMING: 40246500 CPU: 15132.2, 0.00964667/step Wall: 15132.2, 0.00964667/step, 26.1358 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40246500 1906.6606 10329.7422 6872.6274 85.3183 -81460.2672 594.7477 0.0000 0.0000 24356.2217 -37314.9492 309.5220 -61671.1709 -37149.0311 309.3341 -112.7432 -99.1698 350495.4437 -6.7115 -6.1307 PRESSURE: 40247000 9.12005 -214.9 44.884 -214.9 215.909 -52.8313 44.884 -52.8313 136.929 GPRESSURE: 40247000 100.293 68.7724 -41.8045 -86.0012 234.257 37.8544 58.5866 -103.272 128.756 PRESSAVG: 40247000 -7.08186 -9.32112 -25.4625 -9.32112 -39.4311 -11.5961 -25.4625 -11.5961 -2.14999 GPRESSAVG: 40247000 -7.2204 -8.66489 -28.1139 -8.47737 -38.676 -10.3942 -23.1342 -12.8543 -1.93752 TIMING: 40247000 CPU: 15137, 0.0096714/step Wall: 15137, 0.0096714/step, 26.2014 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40247000 1940.7359 10354.0525 6857.6255 76.7947 -81305.3171 609.1899 0.0000 0.0000 24375.7681 -37091.1505 309.7704 -61466.9186 -36921.3196 309.8184 120.6526 154.4354 351396.8284 -16.2210 -15.9446 LDB: ============= START OF LOAD BALANCING ============== 15142.1 LDB: ============== END OF LOAD BALANCING =============== 15142.1 LDB: =============== DONE WITH MIGRATION ================ 15142.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15142.5 LDB: Largest compute 109 load 0.040636 is 12.3% of average load 0.331044 LDB: Average compute 0.012410 is 3.7% of average load 0.331044 LDB: TIME 15142.5 LOAD: AVG 0.331044 MAX 0.357713 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15142.5 LOAD: AVG 0.331044 MAX 0.357713 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15142.5 LOAD: AVG 0.331044 MAX 0.350707 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15142.5 LDB: =============== DONE WITH MIGRATION ================ 15142.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40247500 222.662 -26.385 -93.1818 -26.385 -292.273 362.428 -93.1818 362.428 -5.36745 GPRESSURE: 40247500 65.1903 30.3663 -49.8746 -253.246 -261.056 430.461 -17.3167 269.689 116.896 PRESSAVG: 40247500 6.27556 -30.6673 -22.0963 -30.6673 -23.0581 11.5061 -22.0963 11.5061 10.096 GPRESSAVG: 40247500 7.43214 -31.6647 -20.8461 -33.3826 -22.756 9.3956 -22.8054 12.6079 10.2766 TIMING: 40247500 CPU: 15141.9, 0.00970969/step Wall: 15141.9, 0.00970969/step, 26.3038 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40247500 1859.3298 10402.3039 6873.6389 82.0853 -81394.6592 555.3653 0.0000 0.0000 24330.9850 -37290.9510 309.2013 -61621.9360 -37121.5510 309.7947 -24.9928 -26.3231 351508.1492 -2.2289 -1.6824 PRESSURE: 40248000 218.589 111.579 -121.995 111.579 202.482 -39.0453 -121.995 -39.0453 197.226 GPRESSURE: 40248000 194.359 93.6692 -232.624 147.307 224.482 49.2663 0.626772 -83.4536 180.047 PRESSAVG: 40248000 47.5701 -17.3509 -30.8118 -17.3509 -36.8684 -0.0400633 -30.8118 -0.0400632 11.7517 GPRESSAVG: 40248000 46.7315 -17.5569 -30.2586 -18.548 -37.2654 2.83013 -30.0101 1.1899 12.1858 TIMING: 40248000 CPU: 15146.8, 0.00981001/step Wall: 15146.8, 0.00981001/step, 26.5742 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40248000 1909.1867 10334.7031 6889.9578 90.7581 -81651.9810 731.6101 0.0000 0.0000 24345.7241 -37350.0412 309.3886 -61695.7653 -37182.3398 310.0036 206.0989 199.6293 349606.5000 7.4845 7.2173 PRESSURE: 40248500 -12.4107 -113.538 571.212 -113.538 -150.624 44.8167 571.212 44.8167 -135.229 GPRESSURE: 40248500 -131.746 -37.0102 509.774 -17.0932 -104.982 150.123 455.368 -162.758 7.67175 PRESSAVG: 40248500 5.17814 -24.6068 65.3111 -24.6068 -26.0156 22.4992 65.3111 22.4992 -5.49354 GPRESSAVG: 40248500 4.10828 -24.6851 66.0774 -23.6344 -25.7285 21.2952 65.1365 22.4121 -5.25103 TIMING: 40248500 CPU: 15151.6, 0.00971456/step Wall: 15151.6, 0.00971456/step, 26.3143 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40248500 1936.7755 10483.6215 6870.7190 91.3714 -81382.1106 671.9200 0.0000 0.0000 24265.5445 -37062.1587 308.3697 -61327.7033 -36893.7767 309.6185 -99.4212 -76.3522 350584.1366 -8.7770 -8.9571 LDB: ============= START OF LOAD BALANCING ============== 15157.7 LDB: ============== END OF LOAD BALANCING =============== 15157.7 LDB: =============== DONE WITH MIGRATION ================ 15157.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15158.1 LDB: Largest compute 2463 load 0.039471 is 11.9% of average load 0.330942 LDB: Average compute 0.012475 is 3.8% of average load 0.330942 LDB: TIME 15158.1 LOAD: AVG 0.330942 MAX 0.357533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15158.1 LOAD: AVG 0.330942 MAX 0.357533 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15158.1 LOAD: AVG 0.330942 MAX 0.349416 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15158.1 LDB: =============== DONE WITH MIGRATION ================ 15158.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40249000 -358.319 145.677 283.327 145.677 140.249 -109.134 283.327 -109.134 -148.074 GPRESSURE: 40249000 -213.192 52.1395 119.437 -58.4731 44.4289 -6.8811 27.434 -123.721 -172.565 PRESSAVG: 40249000 24.7753 -31.5439 20.1481 -31.5439 0.0922606 -26.5827 20.1481 -26.5827 16.3555 GPRESSAVG: 40249000 22.517 -32.436 19.4106 -34.311 0.869264 -26.1675 19.0582 -26.7151 16.7916 TIMING: 40249000 CPU: 15156.5, 0.00976391/step Wall: 15156.5, 0.00976391/step, 26.4466 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40249000 1894.5371 10432.7240 6843.0488 89.3321 -81741.8798 856.7474 0.0000 0.0000 24484.1875 -37141.3029 311.1482 -61625.4904 -36957.6799 310.6318 -122.0478 -113.7758 350963.9549 13.7410 13.3926 PRESSURE: 40249500 480.206 4.26791 138.383 4.26791 62.7808 196.744 138.383 196.744 87.0187 GPRESSURE: 40249500 408.949 -86.7363 86.0588 68.1962 30.9335 105.39 169.687 227.183 262.735 PRESSAVG: 40249500 11.208 -49.6397 58.5348 -49.6397 -25.7924 0.318022 58.5348 0.318022 1.13694 GPRESSAVG: 40249500 10.3296 -49.0596 58.5025 -49.7116 -26.1462 -0.360039 59.4741 -0.685554 1.02992 TIMING: 40249500 CPU: 15161.4, 0.00970383/step Wall: 15161.4, 0.00970383/step, 26.2825 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40249500 1875.6013 10519.4076 6813.2262 87.5908 -81527.7238 761.0304 0.0000 0.0000 24371.2158 -37099.6516 309.7126 -61470.8675 -36923.1175 310.1091 210.0017 234.2056 350782.5197 -4.4825 -4.9289 PRESSURE: 40250000 515.401 23.3487 74.752 23.3487 44.2209 -255.962 74.752 -255.962 -420.03 GPRESSURE: 40250000 312.001 40.9636 94.8953 133.61 52.312 13.9057 231.924 -160.612 -196.499 PRESSAVG: 40250000 29.5725 -21.1862 -1.93422 -21.1862 -28.3511 4.84123 -1.93422 4.84123 -11.947 GPRESSAVG: 40250000 29.1528 -20.8401 -2.47405 -20.8106 -27.0402 6.81292 -0.621104 2.86655 -12.2608 TIMING: 40250000 CPU: 15166.2, 0.0096838/step Wall: 15166.2, 0.0096838/step, 26.227 hours remaining, 3890.511719 MB of memory 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 1905.5795 10445.5787 6867.3031 75.9611 -81754.6030 944.1802 0.0000 0.0000 24291.5230 -37224.4774 308.6998 -61516.0004 -37050.3971 309.5210 46.5307 55.9381 349224.9277 -3.5752 -3.3827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40250000 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: 40250500 -114.888 43.8784 -50.2325 43.8784 363.366 -403.611 -50.2325 -403.611 385.458 GPRESSURE: 40250500 -189.15 124.155 -60.7413 246.284 462.523 -264.113 -49.7117 -308.985 463.232 PRESSAVG: 40250500 27.8062 -25.2816 4.3332 -25.2816 -36.6478 -8.3671 4.3332 -8.3671 32.839 GPRESSAVG: 40250500 25.9616 -28.5327 3.61679 -24.2534 -35.6864 -8.85529 2.91904 -8.05778 34.0996 TIMING: 40250500 CPU: 15171.1, 0.00984519/step Wall: 15171.1, 0.00984519/step, 26.6627 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40250500 1921.6652 10429.3579 6877.3903 84.4677 -81486.0582 613.8679 0.0000 0.0000 24398.7816 -37160.5276 310.0629 -61559.3092 -36983.4579 309.7152 211.3121 245.5349 349252.4885 7.9991 8.1249 LDB: ============= START OF LOAD BALANCING ============== 15173.3 LDB: ============== END OF LOAD BALANCING =============== 15173.3 LDB: =============== DONE WITH MIGRATION ================ 15173.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15173.7 LDB: Largest compute 166 load 0.040582 is 12.3% of average load 0.330393 LDB: Average compute 0.012502 is 3.8% of average load 0.330393 LDB: TIME 15173.7 LOAD: AVG 0.330393 MAX 0.354914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15173.7 LOAD: AVG 0.330393 MAX 0.354914 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15173.7 LOAD: AVG 0.330393 MAX 0.347972 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15173.7 LDB: =============== DONE WITH MIGRATION ================ 15173.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40251000 -425.316 478.847 332.046 478.847 -504.806 -476.407 332.046 -476.407 -610.921 GPRESSURE: 40251000 -478.625 497.089 293.116 461.94 -283.181 -384.311 326.553 -445.805 -684.965 PRESSAVG: 40251000 -10.2319 36.5202 3.02087 36.5202 36.8429 3.72995 3.02087 3.72995 16.7763 GPRESSAVG: 40251000 -7.14086 37.1321 3.92393 33.7992 37.4506 5.09962 2.45137 1.42485 16.8688 TIMING: 40251000 CPU: 15176, 0.00976224/step Wall: 15176, 0.00976224/step, 26.4367 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40251000 2010.8519 10493.5688 6919.6339 89.7717 -81421.4514 530.9326 0.0000 0.0000 24354.2070 -37022.4855 309.4964 -61376.6925 -36839.9996 311.2162 -513.6811 -482.2569 350996.3858 14.4624 15.7262 PRESSURE: 40251500 -365.889 109.352 76.1038 109.352 -170.798 -77.6129 76.1038 -77.6129 -98.3943 GPRESSURE: 40251500 -369.51 175.285 -37.9243 107.917 -194.908 -147.647 77.2182 -237.322 -17.6037 PRESSAVG: 40251500 4.57714 39.3266 -38.3637 39.3266 6.93424 17.2074 -38.3637 17.2074 -10.3245 GPRESSAVG: 40251500 3.59168 39.5052 -37.1971 40.1609 7.98411 18.5406 -39.25 19.3823 -9.27155 TIMING: 40251500 CPU: 15180.9, 0.00968049/step Wall: 15180.9, 0.00968049/step, 26.2139 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40251500 1882.0377 10579.1785 6838.0577 94.4364 -81508.8542 638.7970 0.0000 0.0000 24367.6657 -37108.6810 309.6675 -61476.3468 -36934.2780 310.6916 -211.6937 -194.0074 350629.9138 0.3956 0.7681 PRESSURE: 40252000 -238.603 -406.994 -188.322 -406.994 -348.92 -15.7547 -188.322 -15.7547 -1282.87 GPRESSURE: 40252000 -247.171 -194.281 -100.104 -404.895 -275.243 100.208 -22.6675 -9.37497 -1282.95 PRESSAVG: 40252000 -45.1608 -5.17311 -30.9221 -5.17311 62.1803 -0.154851 -30.9221 -0.154851 -16.506 GPRESSAVG: 40252000 -47.295 -7.32363 -33.1916 -4.60806 63.8889 -0.597437 -26.9147 0.87896 -15.1836 TIMING: 40252000 CPU: 15185.7, 0.00967282/step Wall: 15185.7, 0.00967282/step, 26.1918 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40252000 1904.7812 10406.5640 6836.5422 85.6197 -81323.9117 505.9554 0.0000 0.0000 24264.1967 -37320.2525 308.3526 -61584.4492 -37147.9820 309.6651 -623.4636 -601.7884 350638.5681 0.1712 0.4701 LDB: ============= START OF LOAD BALANCING ============== 15188.8 LDB: ============== END OF LOAD BALANCING =============== 15188.8 LDB: =============== DONE WITH MIGRATION ================ 15188.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15189.2 LDB: Largest compute 78 load 0.040332 is 12.2% of average load 0.330984 LDB: Average compute 0.012435 is 3.8% of average load 0.330984 LDB: TIME 15189.2 LOAD: AVG 0.330984 MAX 0.356908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15189.2 LOAD: AVG 0.330984 MAX 0.356908 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15189.2 LOAD: AVG 0.330984 MAX 0.3503 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15189.2 LDB: =============== DONE WITH MIGRATION ================ 15189.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40252500 -142.815 399.315 292.661 399.315 115.913 184.59 292.661 184.59 590.751 GPRESSURE: 40252500 -11.4106 444.237 277.89 206.178 -49.3347 48.8611 265.952 267.409 597.891 PRESSAVG: 40252500 -21.9164 38.0078 53.1432 38.0078 8.01875 -24.4271 53.1432 -24.4271 -4.50143 GPRESSAVG: 40252500 -22.1858 38.7228 54.6638 34.4223 7.99083 -25.1753 52.4986 -24.7985 -4.21944 TIMING: 40252500 CPU: 15190.5, 0.00962338/step Wall: 15190.5, 0.00962338/step, 26.0566 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40252500 1904.9741 10387.9550 6795.1512 100.9628 -81363.3577 657.0964 0.0000 0.0000 24372.5583 -37144.6599 309.7296 -61517.2182 -36966.7931 309.9069 187.9496 179.0487 350864.4542 -6.1330 -6.1381 PRESSURE: 40253000 -235.7 33.0767 298.392 33.0767 -698.628 374.973 298.392 374.973 -105.383 GPRESSURE: 40253000 -227.382 68.1565 236.025 114.066 -534.897 396.017 82.0843 215.981 -184.256 PRESSAVG: 40253000 -58.7982 77.8152 37.6679 77.8152 26.9006 30.9778 37.6679 30.9778 -16.342 GPRESSAVG: 40253000 -57.1423 75.2867 36.0763 77.2887 26.5319 32.0951 38.5909 30.725 -15.827 TIMING: 40253000 CPU: 15195.3, 0.0096594/step Wall: 15195.3, 0.0096594/step, 26.1528 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40253000 1855.7240 10498.5232 6825.3059 94.7819 -81846.3464 817.3616 0.0000 0.0000 24358.4323 -37396.2176 309.5501 -61754.6498 -37217.5297 309.0762 -346.5701 -315.5117 351835.3057 -16.0799 -15.4791 PRESSURE: 40253500 -12.4118 215.468 -65.0922 215.468 -537.256 -69.2749 -65.0922 -69.2749 -169.652 GPRESSURE: 40253500 8.09449 188.893 13.6235 300.959 -514.494 40.658 31.7728 14.9735 -200.597 PRESSAVG: 40253500 25.0587 48.3702 6.14599 48.3702 -70.3578 -21.2745 6.14599 -21.2745 8.59292 GPRESSAVG: 40253500 27.4403 47.2095 6.30682 50.7616 -71.6128 -21.8473 5.90188 -19.6527 9.0688 TIMING: 40253500 CPU: 15200.2, 0.00971664/step Wall: 15200.2, 0.00971664/step, 26.3065 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40253500 1875.5701 10392.3045 6829.3925 94.6044 -81741.3252 645.2629 0.0000 0.0000 24374.0575 -37530.1333 309.7487 -61904.1908 -37345.6287 308.8978 -239.7734 -235.6654 349300.2854 -12.2354 -11.7013 LDB: ============= START OF LOAD BALANCING ============== 15204.3 LDB: ============== END OF LOAD BALANCING =============== 15204.3 LDB: =============== DONE WITH MIGRATION ================ 15204.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15204.7 LDB: Largest compute 276 load 0.042691 is 12.9% of average load 0.331581 LDB: Average compute 0.012511 is 3.8% of average load 0.331581 LDB: TIME 15204.7 LOAD: AVG 0.331581 MAX 0.374018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15204.7 LOAD: AVG 0.331581 MAX 0.374018 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15204.7 LOAD: AVG 0.331581 MAX 0.347563 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15204.7 LDB: =============== DONE WITH MIGRATION ================ 15204.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40254000 -85.1803 207.791 -340.418 207.791 -405.875 -612.436 -340.418 -612.436 212.525 GPRESSURE: 40254000 -24.9155 7.08409 -191.654 247.109 -386.173 -522.924 -275.979 -477.312 260.291 PRESSAVG: 40254000 57.0772 27.0156 -29.6091 27.0156 -60.4315 -20.6892 -29.6091 -20.6892 11.9837 GPRESSAVG: 40254000 57.0409 24.9141 -27.0555 26.3497 -59.7833 -19.4043 -28.5938 -19.3757 11.9372 TIMING: 40254000 CPU: 15205.1, 0.00971918/step Wall: 15205.1, 0.00971918/step, 26.312 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40254000 1862.8415 10424.1806 6844.6073 103.4130 -81469.9700 553.1032 0.0000 0.0000 24474.6993 -37207.1250 311.0277 -61681.8243 -37020.1085 309.2626 -92.8433 -50.2658 349358.3884 2.8765 3.0649 PRESSURE: 40254500 -241.518 -344.129 103.231 -344.129 -627.344 165.787 103.231 165.787 -214.322 GPRESSURE: 40254500 -333.077 -146.211 159.52 -226.857 -542.688 120.227 147.265 347.882 -148.402 PRESSAVG: 40254500 38.9985 18.2619 -3.9837 18.2619 -8.716 23.3239 -3.9837 23.3239 31.0626 GPRESSAVG: 40254500 39.639 19.7362 -4.2302 21.412 -7.52178 22.3277 -0.891723 22.4838 31.1732 TIMING: 40254500 CPU: 15209.9, 0.00965881/step Wall: 15209.9, 0.00965881/step, 26.1472 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40254500 1925.2795 10619.7211 6831.9897 88.6785 -81554.3417 609.6310 0.0000 0.0000 24580.9104 -36898.1316 312.3774 -61479.0420 -36716.9661 310.7083 -361.0613 -341.3888 350955.3367 20.4484 21.0968 PRESSURE: 40255000 -227.232 -37.081 201.308 -37.081 204.825 327.015 201.308 327.015 -160.209 GPRESSURE: 40255000 -106.033 -40.6224 263.023 11.0308 157.053 263.809 204.162 253.024 -95.9023 PRESSAVG: 40255000 21.4653 64.7503 11.0093 64.7503 -37.2462 20.1049 11.0093 20.1049 9.8267 GPRESSAVG: 40255000 20.5986 64.567 13.3752 62.8762 -36.6991 20.6362 6.58768 21.897 9.78597 TIMING: 40255000 CPU: 15214.7, 0.0096728/step Wall: 15214.7, 0.0096728/step, 26.1837 hours remaining, 3890.511719 MB of memory 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 1875.3224 10554.0769 6861.1427 92.8598 -81210.3705 592.8481 0.0000 0.0000 24438.8118 -36795.3090 310.5716 -61234.1207 -36621.9777 311.7627 -60.8723 -14.9608 349965.2326 -1.9848 -2.1049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40255000 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 LDB: ============= START OF LOAD BALANCING ============== 15219.9 LDB: ============== END OF LOAD BALANCING =============== 15219.9 LDB: =============== DONE WITH MIGRATION ================ 15219.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15220.2 LDB: Largest compute 78 load 0.044820 is 13.5% of average load 0.331681 LDB: Average compute 0.012473 is 3.8% of average load 0.331681 LDB: TIME 15220.2 LOAD: AVG 0.331681 MAX 0.353332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15220.3 LOAD: AVG 0.331681 MAX 0.353332 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15220.3 LOAD: AVG 0.331681 MAX 0.35132 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15220.3 LDB: =============== DONE WITH MIGRATION ================ 15220.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40255500 -81.0896 -187.032 -426.636 -187.032 -165.014 39.3176 -426.636 39.3176 -421.992 GPRESSURE: 40255500 -173.782 -182.037 -494.778 -95.7034 -128.197 -83.039 -279.646 -12.9857 -295.479 PRESSAVG: 40255500 31.2964 42.8245 51.3918 42.8245 -12.9118 31.696 51.3918 31.696 -48.6985 GPRESSAVG: 40255500 30.0898 44.9449 48.3302 41.3013 -13.7009 33.5044 52.4261 31.5947 -47.6854 TIMING: 40255500 CPU: 15219.6, 0.00978761/step Wall: 15219.6, 0.00978761/step, 26.4932 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40255500 1909.1734 10391.8180 6858.8881 90.4088 -81316.1948 463.7362 0.0000 0.0000 24456.9716 -37145.1987 310.8024 -61602.1702 -36962.7669 310.7417 -222.6984 -199.1526 350176.5193 -10.1046 -10.4322 PRESSURE: 40256000 330.656 -44.7086 512.761 -44.7086 52.6519 27.3088 512.761 27.3088 -95.0713 GPRESSURE: 40256000 348.408 -54.1022 328.332 -55.8548 138.866 -72.1819 513.777 85.1786 -94.99 PRESSAVG: 40256000 -12.0181 -19.87 54.1683 -19.87 25.3552 49.8879 54.1683 49.8879 28.9555 GPRESSAVG: 40256000 -11.9184 -18.2529 53.1005 -20.5078 25.3627 50.5494 53.5018 49.723 28.2309 TIMING: 40256000 CPU: 15224.5, 0.00970065/step Wall: 15224.5, 0.00970066/step, 26.2564 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40256000 1902.8503 10412.4599 6904.6348 85.0545 -81476.9292 533.6702 0.0000 0.0000 24407.1313 -37231.1281 310.1690 -61638.2594 -37048.8821 309.8870 96.0789 130.7613 349393.8684 14.0976 13.8917 PRESSURE: 40256500 396.127 141.285 -200.371 141.285 534.603 327.395 -200.371 327.395 -303.955 GPRESSURE: 40256500 522.438 184.734 -331.34 165.485 488.316 348.809 -62.276 266.328 -301.725 PRESSAVG: 40256500 -35.3318 44.6571 14.8914 44.6571 40.1228 -10.0945 14.8914 -10.0945 5.83166 GPRESSAVG: 40256500 -35.9637 43.7558 15.4563 44.4361 41.1453 -11.363 16.6507 -9.47569 6.00749 TIMING: 40256500 CPU: 15229.3, 0.00974992/step Wall: 15229.3, 0.00974992/step, 26.3884 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40256500 1911.2964 10500.7401 6878.2472 100.7996 -81725.2221 861.8642 0.0000 0.0000 24406.3686 -37065.9059 310.1593 -61472.2745 -36878.6804 311.1770 208.9252 236.3430 349848.3731 3.5409 3.7297 LDB: ============= START OF LOAD BALANCING ============== 15235.5 LDB: ============== END OF LOAD BALANCING =============== 15235.5 LDB: =============== DONE WITH MIGRATION ================ 15235.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15235.9 LDB: Largest compute 78 load 0.043353 is 13.1% of average load 0.331531 LDB: Average compute 0.012456 is 3.8% of average load 0.331531 LDB: TIME 15235.9 LOAD: AVG 0.331531 MAX 0.359297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15235.9 LOAD: AVG 0.331531 MAX 0.359297 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15235.9 LOAD: AVG 0.331531 MAX 0.350953 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15235.9 LDB: =============== DONE WITH MIGRATION ================ 15235.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40257000 -211.946 -379.371 -96.0067 -379.371 299.052 153.095 -96.0067 153.095 309.239 GPRESSURE: 40257000 -239.057 -271.543 -165.325 -205.502 487.801 206.65 -19.6701 155.869 257.676 PRESSAVG: 40257000 -2.64814 26.6433 63.4825 26.6433 -5.9855 -19.7994 63.4825 -19.7994 -13.6915 GPRESSAVG: 40257000 -2.88544 27.3757 64.3715 26.3348 -6.98895 -20.6319 63.4231 -18.889 -13.7639 TIMING: 40257000 CPU: 15234.3, 0.0098215/step Wall: 15234.3, 0.0098215/step, 26.5808 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40257000 1926.7110 10373.6774 6839.9200 93.2314 -81529.6435 715.2208 0.0000 0.0000 24293.3793 -37287.5035 308.7234 -61580.8829 -37109.8734 310.1006 132.1149 168.8067 350258.4114 -7.4417 -7.8794 PRESSURE: 40257500 629.22 185.284 93.1376 185.284 238.32 76.3826 93.1376 76.3826 126.922 GPRESSURE: 40257500 678.617 75.098 116.729 332.526 206.189 53.4825 65.9694 8.76748 219.596 PRESSAVG: 40257500 -42.2365 4.92138 15.7868 4.92138 43.8833 34.0672 15.7868 34.0672 10.701 GPRESSAVG: 40257500 -42.2183 2.55159 13.7671 5.06964 44.375 33.5673 15.0787 33.7201 11.1967 TIMING: 40257500 CPU: 15239.2, 0.00979392/step Wall: 15239.2, 0.00979392/step, 26.5048 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40257500 1887.5981 10609.1844 6791.3374 90.6163 -81855.3225 745.0437 0.0000 0.0000 24478.5181 -37253.0244 311.0762 -61731.5425 -37088.7934 310.1633 331.4874 368.1340 349984.1342 4.1160 4.4511 PRESSURE: 40258000 748.297 -182.214 79.4277 -182.214 -128.242 -30.3676 79.4277 -30.3676 482.981 GPRESSURE: 40258000 700.054 -239.977 70.0599 -89.0872 -60.0464 -24.2233 94.4057 -263.636 479.215 PRESSAVG: 40258000 -27.2166 8.9308 12.1793 8.9308 29.6674 -8.82956 12.1793 -8.82956 17.0957 GPRESSAVG: 40258000 -25.1207 8.12623 13.4124 9.81375 27.9232 -8.06377 12.6124 -9.30624 16.1 TIMING: 40258000 CPU: 15244.1, 0.0097965/step Wall: 15244.1, 0.0097965/step, 26.5104 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40258000 1856.7518 10545.8892 6839.1836 103.5269 -81509.1835 760.1343 0.0000 0.0000 24264.1712 -37139.5265 308.3522 -61403.6977 -36962.7634 310.8740 367.6784 373.0742 351288.4962 6.5155 6.3008 PRESSURE: 40258500 448.151 210.529 168.333 210.529 157.564 109.289 168.333 109.289 280.793 GPRESSURE: 40258500 348.687 259.95 236.024 164.112 171.035 112.067 132.93 87.0299 408.16 PRESSAVG: 40258500 -6.66562 5.61589 -51.1979 5.61589 -15.4649 -45.7357 -51.1979 -45.7357 -17.0919 GPRESSAVG: 40258500 -9.04843 4.98775 -49.6966 5.62415 -15.2409 -44.1907 -50.8418 -46.46 -16.5307 TIMING: 40258500 CPU: 15248.9, 0.00978748/step Wall: 15248.9, 0.00978748/step, 26.4847 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40258500 1880.0216 10482.0211 6863.6689 90.4256 -81586.0839 621.7545 0.0000 0.0000 24368.1661 -37280.0260 309.6738 -61648.1922 -37112.0170 309.3715 295.5029 309.2941 349873.6083 -13.0741 -13.6067 LDB: ============= START OF LOAD BALANCING ============== 15251.1 LDB: ============== END OF LOAD BALANCING =============== 15251.1 LDB: =============== DONE WITH MIGRATION ================ 15251.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15251.5 LDB: Largest compute 2673 load 0.042079 is 12.8% of average load 0.329619 LDB: Average compute 0.012461 is 3.8% of average load 0.329619 LDB: TIME 15251.5 LOAD: AVG 0.329619 MAX 0.363748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15251.5 LOAD: AVG 0.329619 MAX 0.363748 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15251.5 LOAD: AVG 0.329619 MAX 0.349019 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15251.5 LDB: =============== DONE WITH MIGRATION ================ 15251.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40259000 327.331 -42.034 207.538 -42.034 -273.019 -1.17766 207.538 -1.17766 -516.335 GPRESSURE: 40259000 266.582 -92.2815 235.582 -52.8893 -149.694 162.377 372.388 -223.832 -526.889 PRESSAVG: 40259000 1.61993 36.0745 30.5755 36.0745 -8.77715 -39.1792 30.5755 -39.1792 15.6696 GPRESSAVG: 40259000 2.96562 35.9438 30.7916 36.2369 -9.40162 -38.218 30.4297 -38.4651 14.2975 TIMING: 40259000 CPU: 15253.8, 0.00977363/step Wall: 15253.8, 0.00977363/step, 26.4458 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40259000 1978.2304 10588.7696 6820.1245 90.2769 -81456.8615 701.2336 0.0000 0.0000 24296.6536 -36981.5729 308.7650 -61278.2265 -36800.4549 311.1428 -154.0076 -136.6669 350703.6130 2.8375 2.6205 PRESSURE: 40259500 -151.117 152.471 -139.255 152.471 -419.618 114.204 -139.255 114.204 287.308 GPRESSURE: 40259500 -116.509 308.919 -55.7921 135.783 -368.035 216.91 38.7329 -8.37145 228.229 PRESSAVG: 40259500 -29.4369 -26.6936 -9.91619 -26.6936 -23.3 -17.8424 -9.91619 -17.8424 -12.9475 GPRESSAVG: 40259500 -29.3676 -25.9631 -10.0956 -29.1267 -22.4476 -16.7441 -8.63568 -17.724 -12.7375 TIMING: 40259500 CPU: 15258.7, 0.00963184/step Wall: 15258.7, 0.00963184/step, 26.0608 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40259500 1923.2852 10404.5549 6812.4403 95.9679 -81501.4572 743.0408 0.0000 0.0000 24573.2869 -36948.8813 312.2805 -61522.1681 -36770.3869 310.9587 -94.4759 -85.4385 351011.5840 -21.8948 -21.5176 PRESSURE: 40260000 238.709 69.335 -289.147 69.335 -37.9188 4.27618 -289.147 4.27618 122.799 GPRESSURE: 40260000 181.977 96.508 -203.026 -55.0231 102.857 177.331 -210.994 -102.859 79.0296 PRESSAVG: 40260000 8.38737 48.2655 -5.23485 48.2655 -22.4532 62.804 -5.23485 62.804 -3.15948 GPRESSAVG: 40260000 10.0092 48.2762 -3.37275 48.008 -22.316 65.3893 -4.98161 63.2331 -3.79124 TIMING: 40260000 CPU: 15263.5, 0.00961864/step Wall: 15263.5, 0.00961864/step, 26.0238 hours remaining, 3890.511719 MB of memory 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 1925.8813 10472.6874 6783.6370 90.7518 -81594.8259 676.6466 0.0000 0.0000 24397.0060 -37248.2158 310.0403 -61645.2218 -37083.2990 310.8394 107.8630 121.2876 350611.7402 -5.7418 -5.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40260000 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 LDB: ============= START OF LOAD BALANCING ============== 15266.7 LDB: ============== END OF LOAD BALANCING =============== 15266.7 LDB: =============== DONE WITH MIGRATION ================ 15266.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15267.1 LDB: Largest compute 2559 load 0.040676 is 12.2% of average load 0.332547 LDB: Average compute 0.012496 is 3.8% of average load 0.332547 LDB: TIME 15267.1 LOAD: AVG 0.332547 MAX 0.362397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15267.1 LOAD: AVG 0.332547 MAX 0.362397 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15267.1 LOAD: AVG 0.332547 MAX 0.351461 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15267.1 LDB: =============== DONE WITH MIGRATION ================ 15267.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40260500 -259.134 -131.092 6.82824 -131.092 234.264 -168.622 6.82824 -168.622 11.2822 GPRESSURE: 40260500 -51.7971 -230.863 -57.3839 -207.266 161.11 -98.2787 209.502 -147.59 -48.9016 PRESSAVG: 40260500 24.1804 -18.3496 39.8267 -18.3496 -32.5072 -11.0221 39.8267 -11.0221 13.6376 GPRESSAVG: 40260500 25.1032 -16.5304 38.3652 -19.2631 -31.6008 -13.045 40.6672 -9.41695 16.2202 TIMING: 40260500 CPU: 15268.4, 0.00986816/step Wall: 15268.4, 0.00986816/step, 26.6975 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40260500 1867.5730 10391.9286 6823.1947 105.7005 -81326.2188 555.2535 0.0000 0.0000 24332.7416 -37249.8269 309.2236 -61582.5685 -37066.2462 310.0666 -4.5292 20.1370 349417.6176 1.7703 3.2409 PRESSURE: 40261000 134.42 -126.325 79.4588 -126.325 234.002 -34.5777 79.4588 -34.5777 544.129 GPRESSURE: 40261000 198.336 -24.4116 60.1226 -251.516 255.413 111.974 90.8204 -38.4123 560.054 PRESSAVG: 40261000 53.3212 -26.447 3.70912 -26.447 -16.3643 -38.6771 3.70912 -38.6771 4.41827 GPRESSAVG: 40261000 53.0533 -29.4906 4.29714 -25.3124 -15.8376 -38.4113 2.83397 -37.8276 3.73673 TIMING: 40261000 CPU: 15273.3, 0.00976024/step Wall: 15273.3, 0.00976024/step, 26.4042 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40261000 1845.8723 10489.3162 6847.2525 81.6218 -81392.3197 626.1650 0.0000 0.0000 24393.7880 -37108.3038 309.9994 -61502.0918 -36925.4210 310.2806 304.1834 337.9346 348347.1189 13.7917 13.6508 PRESSURE: 40261500 -149.597 -44.6231 105.169 -44.6231 -168.639 469.28 105.169 469.28 393.997 GPRESSURE: 40261500 -42.6715 -107.696 136.3 -37.1826 -155.55 466.44 236.292 367.478 271.01 PRESSAVG: 40261500 52.5306 54.4144 49.688 54.4144 -30.9305 -14.9071 49.688 -14.9071 1.85188 GPRESSAVG: 40261500 52.554 54.8382 50.1458 54.0743 -32.8379 -16.0074 49.7342 -16.2791 2.74879 TIMING: 40261500 CPU: 15278.2, 0.00975813/step Wall: 15278.2, 0.00975812/step, 26.3971 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40261500 1883.3781 10502.0555 6835.1274 89.0342 -81200.8690 613.3566 0.0000 0.0000 24395.8759 -36882.0414 310.0260 -61277.9173 -36708.2010 310.5522 25.2534 24.2628 351359.9954 7.8173 7.4883 LDB: ============= START OF LOAD BALANCING ============== 15282.3 LDB: ============== END OF LOAD BALANCING =============== 15282.3 LDB: =============== DONE WITH MIGRATION ================ 15282.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15282.7 LDB: Largest compute 2734 load 0.043253 is 13.1% of average load 0.330024 LDB: Average compute 0.012473 is 3.8% of average load 0.330024 LDB: TIME 15282.7 LOAD: AVG 0.330024 MAX 0.355945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15282.7 LOAD: AVG 0.330024 MAX 0.355945 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15282.7 LOAD: AVG 0.330024 MAX 0.348153 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15282.7 LDB: =============== DONE WITH MIGRATION ================ 15282.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40262000 329.529 286.389 56.6279 286.389 -131.029 -278.091 56.6279 -278.091 136.315 GPRESSURE: 40262000 342.001 156.041 47.809 402.545 27.1256 -268.082 154.924 -159.154 71.0182 PRESSAVG: 40262000 48.294 6.27123 25.289 6.27123 -87.0016 -57.2722 25.289 -57.2722 -22.078 GPRESSAVG: 40262000 46.8515 4.05476 24.7869 6.55988 -87.2333 -56.8986 24.3451 -56.801 -20.1228 TIMING: 40262000 CPU: 15283, 0.00968444/step Wall: 15283, 0.00968444/step, 26.1964 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40262000 1900.3410 10481.1729 6813.6896 99.0626 -81460.0414 731.9563 0.0000 0.0000 24401.9834 -37031.8357 310.1036 -61433.8191 -36854.6332 311.0813 111.6050 146.7151 350531.9969 -20.2619 -20.1682 PRESSURE: 40262500 -13.4809 -218.108 -21.4469 -218.108 -136.765 0.126255 -21.4469 0.126255 196.691 GPRESSURE: 40262500 -84.3395 -269.67 -81.5918 -150.006 107.109 12.8099 -242.64 -103.019 84.3554 PRESSAVG: 40262500 -5.49318 -56.7733 4.57062 -56.7733 -22.967 -30.8703 4.57062 -30.8703 -11.4376 GPRESSAVG: 40262500 -3.88615 -56.1404 6.15712 -56.9876 -23.763 -29.8493 3.86377 -30.3812 -12.256 TIMING: 40262500 CPU: 15287.8, 0.00960239/step Wall: 15287.8, 0.00960239/step, 25.9731 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40262500 1947.9883 10460.5647 6756.4470 91.2364 -81353.6452 545.6672 0.0000 0.0000 24438.0660 -37113.6756 310.5621 -61551.7416 -36940.4819 310.4722 15.4816 35.7083 350324.4527 -13.2993 -13.3017 PRESSURE: 40263000 -183.633 260.868 -86.4955 260.868 239.368 -437.096 -86.4955 -437.096 -369.48 GPRESSURE: 40263000 -272.716 186.612 -91.9867 240.164 397.152 -232.503 -194.954 -486.101 -357.744 PRESSAVG: 40263000 -20.1854 0.485363 -36.9822 0.485363 32.8487 -54.3074 -36.9822 -54.3074 21.3794 GPRESSAVG: 40263000 -20.2038 0.52826 -36.7021 1.0172 30.107 -53.1332 -36.3526 -55.2862 21.6643 TIMING: 40263000 CPU: 15292.6, 0.00962795/step Wall: 15292.6, 0.00962795/step, 26.0409 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40263000 1847.3138 10395.9385 6800.1807 86.4155 -81543.9235 520.3931 0.0000 0.0000 24480.9769 -37412.7049 311.1074 -61893.6818 -37237.1698 309.2708 -104.5813 -77.7695 350405.7490 11.3476 10.5225 LDB: ============= START OF LOAD BALANCING ============== 15297.7 LDB: ============== END OF LOAD BALANCING =============== 15297.7 LDB: =============== DONE WITH MIGRATION ================ 15297.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15298.1 LDB: Largest compute 78 load 0.043605 is 13.2% of average load 0.329339 LDB: Average compute 0.012449 is 3.8% of average load 0.329339 LDB: TIME 15298.1 LOAD: AVG 0.329339 MAX 0.355322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15298.1 LOAD: AVG 0.329339 MAX 0.355322 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15298.1 LOAD: AVG 0.329339 MAX 0.348631 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15298.1 LDB: =============== DONE WITH MIGRATION ================ 15298.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40263500 222.715 -452.747 -155.045 -452.747 -129.64 -66.0366 -155.045 -66.0366 344.221 GPRESSURE: 40263500 332.545 -469.767 -22.512 -325.083 -68.1302 -59.9051 -60.8732 -34.4178 324.593 PRESSAVG: 40263500 0.209118 52.2372 -24.4687 52.2372 -17.5553 -10.8385 -24.4687 -10.8385 13.2838 GPRESSAVG: 40263500 1.06039 50.5987 -22.8582 52.8126 -15.8878 -10.4402 -24.061 -12.757 14.896 TIMING: 40263500 CPU: 15297.5, 0.00968048/step Wall: 15297.5, 0.00968048/step, 26.1817 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40263500 1839.2224 10519.3411 6817.1903 87.0861 -81687.7876 770.7589 0.0000 0.0000 24567.8718 -37086.3171 312.2117 -61654.1889 -36898.4915 310.2991 145.7652 196.3362 350882.3719 -1.3541 0.0229 PRESSURE: 40264000 -146.339 -48.8652 -455.06 -48.8652 -387.52 117.359 -455.06 117.359 -569.837 GPRESSURE: 40264000 -1.27734 -30.6875 -326.528 120.791 -419.568 21.6036 -547.772 176.622 -597.88 PRESSAVG: 40264000 14.7978 -6.65688 -8.76136 -6.65688 -9.7749 -4.23737 -8.76136 -4.23737 -32.9543 GPRESSAVG: 40264000 15.3685 -4.70263 -8.31938 -4.90478 -8.92993 -6.26355 -7.78562 -0.319598 -33.6254 TIMING: 40264000 CPU: 15302.3, 0.00977819/step Wall: 15302.3, 0.00977819/step, 26.4446 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40264000 1942.0780 10550.9303 6834.2096 95.2793 -81389.1087 380.0076 0.0000 0.0000 24338.6784 -37247.9254 309.2991 -61586.6037 -37066.3642 309.8434 -367.8988 -339.5751 350845.2003 -9.3105 -9.0623 PRESSURE: 40264500 20.8726 48.9755 -149.838 48.9755 87.3585 132.083 -149.838 132.083 -207.089 GPRESSURE: 40264500 -23.5344 -15.8176 -234.668 -1.11865 53.0796 54.967 6.85235 -16.133 -159.853 PRESSAVG: 40264500 43.2001 -0.871165 -10.9543 -0.871165 15.3921 34.9835 -10.9543 34.9835 29.1408 GPRESSAVG: 40264500 43.6491 -1.68836 -8.36026 -4.17131 14.7688 33.924 -11.5494 33.6358 28.4597 TIMING: 40264500 CPU: 15307.2, 0.0096893/step Wall: 15307.2, 0.0096893/step, 26.2028 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40264500 1912.0051 10545.6682 6813.4325 89.1973 -81732.6545 777.4173 0.0000 0.0000 24272.8454 -37322.0887 308.4625 -61594.9341 -37154.5958 309.4425 -32.9527 -43.4359 351741.5959 29.2443 28.9592 LDB: ============= START OF LOAD BALANCING ============== 15313.3 LDB: ============== END OF LOAD BALANCING =============== 15313.3 LDB: =============== DONE WITH MIGRATION ================ 15313.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15313.6 LDB: Largest compute 77 load 0.044597 is 13.5% of average load 0.329815 LDB: Average compute 0.012524 is 3.8% of average load 0.329815 LDB: TIME 15313.6 LOAD: AVG 0.329815 MAX 0.372387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15313.6 LOAD: AVG 0.329815 MAX 0.372387 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15313.7 LOAD: AVG 0.329815 MAX 0.348632 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15313.7 LDB: =============== DONE WITH MIGRATION ================ 15313.7 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 -261.017 820.327 -137.949 820.327 295.201 -249.036 -137.949 -249.036 179.533 GPRESSURE: 40265000 -131.794 701.621 50.297 687.97 295.156 -204.475 -296.989 -228.973 81.8139 PRESSAVG: 40265000 32.0386 23.5199 -15.1886 23.5199 -15.4582 -10.8417 -15.1886 -10.8417 14.7973 GPRESSAVG: 40265000 31.401 22.557 -15.4145 22.2977 -17.2189 -12.8046 -14.4905 -7.94989 15.6472 TIMING: 40265000 CPU: 15312.2, 0.010001/step Wall: 15312.2, 0.010001/step, 27.0443 hours remaining, 3890.511719 MB of memory 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 1884.1297 10525.5997 6807.7547 101.0092 -81689.6884 568.1926 0.0000 0.0000 24151.5605 -37651.4419 306.9212 -61803.0024 -37475.1117 308.8933 71.2390 81.7253 348319.1307 10.4592 9.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40265000 PRESSURE: 40265500 72.4444 422.614 83.2744 422.614 -509.692 -461.152 83.2744 -461.152 -116.548 GPRESSURE: 40265500 11.9117 337.291 -38.2347 212.864 -407.872 -396.848 264.142 -473.123 -137.549 PRESSAVG: 40265500 34.9522 9.62434 37.2263 9.62434 -7.7394 -29.273 37.2263 -29.273 5.65893 GPRESSAVG: 40265500 35.0325 8.70905 37.7873 10.0235 -8.61702 -27.1929 38.5559 -27.351 4.47337 TIMING: 40265500 CPU: 15317, 0.00971134/step Wall: 15317, 0.00971134/step, 26.2597 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40265500 1915.2815 10239.1290 6806.2557 97.2714 -81611.2665 554.6545 0.0000 0.0000 24384.0250 -37614.6495 309.8754 -61998.6745 -37440.9958 308.7218 -184.5987 -177.8364 349297.2269 10.9572 10.2963 PRESSURE: 40266000 172.394 482.903 -134.538 482.903 -48.981 -105.78 -134.538 -105.78 52.5741 GPRESSURE: 40266000 100.882 229.145 -39.0989 351.644 -29.0827 -92.421 -11.6213 -177.37 200.177 PRESSAVG: 40266000 67.4595 56.7112 45.9856 56.7112 -64.62 39.3033 45.9856 39.3033 24.2759 GPRESSAVG: 40266000 66.3795 58.1281 46.3283 56.4792 -65.4478 41.2294 45.9977 38.6514 25.1396 TIMING: 40266000 CPU: 15321.9, 0.00975399/step Wall: 15321.9, 0.00975399/step, 26.3737 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40266000 1938.2164 10504.0016 6836.6794 89.5973 -81723.3574 779.5876 0.0000 0.0000 24366.9417 -37208.3334 309.6583 -61575.2751 -37024.2462 308.6653 58.6625 90.6586 350587.9977 9.0385 8.6904 PRESSURE: 40266500 -288.451 237.682 -469.028 237.682 -594.395 -15.4345 -469.028 -15.4345 -321.22 GPRESSURE: 40266500 -309.649 127.04 -472.434 287.535 -472.81 -123.233 -344.806 -3.76276 -400.205 PRESSAVG: 40266500 41.7558 62.0256 15.2496 62.0256 -27.3764 -25.7824 15.2496 -25.7824 -11.2596 GPRESSAVG: 40266500 42.4633 63.4122 15.4982 60.2559 -28.3556 -25.0614 18.0287 -27.8262 -11.4438 TIMING: 40266500 CPU: 15326.8, 0.00969969/step Wall: 15326.8, 0.00969969/step, 26.2255 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40266500 1894.9692 10353.4192 6862.4522 93.4588 -81406.8581 579.1840 0.0000 0.0000 24350.8928 -37272.4820 309.4543 -61623.3747 -37089.8416 308.7549 -401.3552 -394.2212 351253.2699 1.0399 0.8880 LDB: ============= START OF LOAD BALANCING ============== 15329 LDB: ============== END OF LOAD BALANCING =============== 15329 LDB: =============== DONE WITH MIGRATION ================ 15329 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15329.3 LDB: Largest compute 2704 load 0.043590 is 13.2% of average load 0.329995 LDB: Average compute 0.012451 is 3.8% of average load 0.329995 LDB: TIME 15329.3 LOAD: AVG 0.329995 MAX 0.351846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15329.3 LOAD: AVG 0.329995 MAX 0.351846 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15329.3 LOAD: AVG 0.329995 MAX 0.348706 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15329.4 LDB: =============== DONE WITH MIGRATION ================ 15329.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40267000 -480.776 -166.874 -75.9428 -166.874 -517.908 27.4728 -75.9428 27.4728 -11.0902 GPRESSURE: 40267000 -393.383 -120.366 33.5104 -24.1417 -696.52 152.575 58.0844 172.905 84.3134 PRESSAVG: 40267000 -31.9227 113.448 -11.8009 113.448 39.3698 40.0593 -11.8009 40.0593 -13.7188 GPRESSAVG: 40267000 -33.2806 114.922 -12.6569 112.577 40.7954 40.0509 -14.3956 42.2167 -13.7616 TIMING: 40267000 CPU: 15331.7, 0.00977067/step Wall: 15331.7, 0.00977066/step, 26.4161 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40267000 1923.3674 10416.0881 6852.0617 82.2189 -81325.7191 609.2738 0.0000 0.0000 24227.2370 -37215.4722 307.8829 -61442.7092 -37041.0712 309.4724 -336.5913 -335.1966 351041.8238 -2.0905 -2.0822 PRESSURE: 40267500 798.346 131.211 193.329 131.211 446.632 -174.205 193.329 -174.205 150.415 GPRESSURE: 40267500 673.692 133.623 186.766 14.5029 462.896 -230.543 286.392 -171.511 326.241 PRESSAVG: 40267500 -27.0854 45.2188 32.1343 45.2188 17.2756 5.20331 32.1343 5.20331 -12.0502 GPRESSAVG: 40267500 -27.4938 43.8957 32.8019 45.3507 18.3506 5.92404 33.9999 4.83992 -13.1892 TIMING: 40267500 CPU: 15336.5, 0.0097514/step Wall: 15336.5, 0.0097514/step, 26.3627 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40267500 1881.2868 10420.4654 6861.5439 89.2739 -81541.5597 734.6457 0.0000 0.0000 24214.8980 -37339.4460 307.7261 -61554.3440 -37166.3924 308.6747 465.1306 487.6098 349408.1618 -7.2867 -7.4442 PRESSURE: 40268000 510.753 7.85276 -339.113 7.85276 434.856 -75.819 -339.113 -75.819 209.312 GPRESSURE: 40268000 435.899 20.7361 -352.305 50.9284 503.721 -138.357 -197.004 39.2636 290.072 PRESSAVG: 40268000 -15.5114 -3.00216 -7.84552 -3.00216 -26.6965 -53.8458 -7.84552 -53.8458 2.34408 GPRESSAVG: 40268000 -15.6587 -2.8891 -7.89098 -3.68538 -26.7085 -54.1639 -5.42052 -52.3063 1.95193 TIMING: 40268000 CPU: 15341.5, 0.00986519/step Wall: 15341.5, 0.00986519/step, 26.6689 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40268000 1875.1760 10403.8505 6830.2988 91.4341 -81373.8281 584.3028 0.0000 0.0000 24290.8536 -37297.9123 308.6913 -61588.7659 -37118.4707 308.6037 384.9740 409.8974 350532.4268 -13.2879 -13.4717 LDB: ============= START OF LOAD BALANCING ============== 15344.6 LDB: ============== END OF LOAD BALANCING =============== 15344.6 LDB: =============== DONE WITH MIGRATION ================ 15344.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15345 LDB: Largest compute 109 load 0.042620 is 13.0% of average load 0.328182 LDB: Average compute 0.012428 is 3.8% of average load 0.328182 LDB: TIME 15345 LOAD: AVG 0.328182 MAX 0.35098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15345 LOAD: AVG 0.328182 MAX 0.35098 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15345 LOAD: AVG 0.328182 MAX 0.347662 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15345 LDB: =============== DONE WITH MIGRATION ================ 15345 Info: useSync: 1 useProxySync: 0 PRESSURE: 40268500 152.059 43.8544 -87.3408 43.8544 45.3345 16.2564 -87.3408 16.2564 -28.3774 GPRESSURE: 40268500 81.9748 34.854 -129.213 2.79685 65.637 3.52382 -181.504 -13.1121 59.6412 PRESSAVG: 40268500 41.1284 0.737731 -0.302216 0.737731 -27.1621 -10.9533 -0.302216 -10.9533 24.0577 GPRESSAVG: 40268500 42.1426 -0.0194312 0.348267 1.61593 -28.5202 -12.3064 -3.30382 -12.1478 25.0258 TIMING: 40268500 CPU: 15346.4, 0.00978682/step Wall: 15346.4, 0.00978682/step, 26.4557 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40268500 1916.3045 10343.6197 6923.1673 88.2589 -81554.7994 676.3073 0.0000 0.0000 24569.2372 -37037.9045 312.2291 -61607.1417 -36848.9704 309.9540 56.3386 69.0843 349477.9437 12.6747 12.8827 PRESSURE: 40269000 -146.624 -262.059 -36.7777 -262.059 -83.2347 379.583 -36.7777 379.583 58.0513 GPRESSURE: 40269000 -155.039 -206.208 -131.67 -292.002 -57.3161 312.465 214.977 465.618 136.289 PRESSAVG: 40269000 74.6803 27.7715 -13.5893 27.7715 -59.8917 -3.65215 -13.5893 -3.65215 -18.4105 GPRESSAVG: 40269000 74.3346 29.2725 -12.2886 26.9859 -60.2684 -1.63048 -12.6786 -5.13356 -17.5941 TIMING: 40269000 CPU: 15351.2, 0.0097569/step Wall: 15351.2, 0.0097569/step, 26.3735 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40269000 1881.4948 10509.0593 6876.2665 99.1038 -81454.2314 594.4593 0.0000 0.0000 24420.0270 -37073.8207 310.3329 -61493.8477 -36905.0043 310.9913 -57.2693 -25.3554 350675.4807 -1.2073 -1.1760 PRESSURE: 40269500 -32.8914 -132.352 29.5669 -132.352 -832.72 158.146 29.5669 158.146 391.494 GPRESSURE: 40269500 -202.896 -118.268 312.353 -81.7621 -568.304 113.553 -126.567 239.104 380.39 PRESSAVG: 40269500 15.1459 -32.5329 25.6772 -32.5329 -32.596 4.65945 25.6772 4.65945 18.4613 GPRESSAVG: 40269500 14.2466 -31.518 25.6376 -31.1728 -33.6213 5.49668 23.3063 4.50782 17.8887 TIMING: 40269500 CPU: 15356.1, 0.00973079/step Wall: 15356.1, 0.00973079/step, 26.3015 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40269500 1915.3400 10367.7604 6836.8046 82.7084 -81492.8546 535.4290 0.0000 0.0000 24318.2574 -37436.5549 309.0396 -61754.8122 -37259.4399 309.2141 -158.0391 -130.2698 350751.1666 0.3371 -0.4953 LDB: ============= START OF LOAD BALANCING ============== 15360.2 LDB: ============== END OF LOAD BALANCING =============== 15360.2 LDB: =============== DONE WITH MIGRATION ================ 15360.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15360.6 LDB: Largest compute 77 load 0.043777 is 13.2% of average load 0.330493 LDB: Average compute 0.012460 is 3.8% of average load 0.330493 LDB: TIME 15360.6 LOAD: AVG 0.330493 MAX 0.356823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15360.6 LOAD: AVG 0.330493 MAX 0.356823 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15360.6 LOAD: AVG 0.330493 MAX 0.349974 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15360.6 LDB: =============== DONE WITH MIGRATION ================ 15360.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40270000 -32.2278 -78.4137 12.569 -78.4137 -46.3105 -261.634 12.569 -261.634 -428.159 GPRESSURE: 40270000 89.1781 18.8592 61.1476 -185.489 -222.48 -233.617 -60.7674 -192.007 -330.064 PRESSAVG: 40270000 28.9399 23.2814 -13.1306 23.2814 22.9268 15.2068 -13.1306 15.2068 10.1642 GPRESSAVG: 40270000 28.7736 24.5728 -15.5346 23.9233 21.5853 13.7321 -13.0065 17.628 10.5389 TIMING: 40270000 CPU: 15361, 0.00975758/step Wall: 15361, 0.00975758/step, 26.3726 hours remaining, 3890.511719 MB of memory 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 1929.7082 10632.2638 6826.1891 102.7686 -81514.8119 552.0955 0.0000 0.0000 24447.5590 -37024.2277 310.6828 -61471.7867 -36852.5656 309.9714 -168.8991 -154.4554 350261.2753 20.6769 20.2993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40270000 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: 40270500 -848.883 193.166 253.813 193.166 -213.631 -21.6021 253.813 -21.6021 -219.192 GPRESSURE: 40270500 -863.523 50.6226 432.882 313.422 -298.644 -82.2357 174.558 -85.6541 -126.593 PRESSAVG: 40270500 -1.15581 32.9759 16.9098 32.9759 -56.6968 -11.6499 16.9098 -11.6499 -43.4565 GPRESSAVG: 40270500 0.847849 32.9394 15.4562 33.2546 -58.9566 -12.4933 16.6035 -11.9552 -43.0936 TIMING: 40270500 CPU: 15365.9, 0.00974493/step Wall: 15365.9, 0.00974493/step, 26.337 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40270500 1926.0065 10550.4938 6864.5682 87.8831 -81640.8174 680.5765 0.0000 0.0000 24451.9484 -37079.3410 310.7385 -61531.2894 -36900.6130 310.8724 -427.2355 -429.5867 350328.2182 -33.7697 -33.7341 PRESSURE: 40271000 174.658 134.028 -113.182 134.028 -395.821 205.97 -113.182 205.97 -211.641 GPRESSURE: 40271000 116.63 91.3274 -80.2579 214.664 -349.096 223.384 -35.3884 261.606 -138.905 PRESSAVG: 40271000 28.7706 58.2938 -12.2216 58.2938 -26.3623 11.2608 -12.2216 11.2608 -24.0776 GPRESSAVG: 40271000 28.9245 57.9153 -11.2435 58.3949 -26.1593 12.6139 -11.8169 11.4443 -25.6548 TIMING: 40271000 CPU: 15370.7, 0.00968995/step Wall: 15370.7, 0.00968995/step, 26.1871 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40271000 1929.5939 10441.4321 6879.5105 108.7963 -81393.4580 491.1660 0.0000 0.0000 24329.8476 -37213.1117 309.1869 -61542.9592 -37036.1660 309.7334 -144.2678 -123.7901 351382.3804 -7.2231 -7.6299 LDB: ============= START OF LOAD BALANCING ============== 15375.8 LDB: ============== END OF LOAD BALANCING =============== 15375.8 LDB: =============== DONE WITH MIGRATION ================ 15375.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15376.2 LDB: Largest compute 77 load 0.043487 is 13.1% of average load 0.331709 LDB: Average compute 0.012472 is 3.8% of average load 0.331709 LDB: TIME 15376.2 LOAD: AVG 0.331709 MAX 0.355688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15376.2 LOAD: AVG 0.331709 MAX 0.355688 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15376.2 LOAD: AVG 0.331709 MAX 0.350847 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15376.2 LDB: =============== DONE WITH MIGRATION ================ 15376.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40271500 98.7772 218.92 495.047 218.92 11.7414 -40.2629 495.047 -40.2629 -261.755 GPRESSURE: 40271500 175.233 119.617 257.799 150.45 33.832 -4.14922 519.697 -18.4382 -303.188 PRESSAVG: 40271500 34.3191 -15.013 64.8106 -15.013 -10.2949 29.4391 64.8106 29.4391 12.1024 GPRESSAVG: 40271500 35.7351 -12.5302 63.4506 -13.9346 -9.73512 30.3114 63.4294 29.2321 11.3103 TIMING: 40271500 CPU: 15375.5, 0.00969447/step Wall: 15375.5, 0.00969447/step, 26.1979 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40271500 1926.1594 10323.6919 6905.0394 84.9655 -81488.8063 600.3177 0.0000 0.0000 24375.9113 -37272.7211 309.7723 -61648.6325 -37108.0754 309.8406 -50.4123 -31.3742 349830.2488 12.0422 12.4368 PRESSURE: 40272000 -199.778 72.0442 -196.082 72.0442 -190.831 149.154 -196.082 149.154 311.706 GPRESSURE: 40272000 -60.7748 164.422 -116.194 175.367 -179.382 93.7622 -260.755 94.83 250.089 PRESSAVG: 40272000 53.3416 -11.907 49.9002 -11.907 -55.3265 -56.5387 49.9002 -56.5387 7.85238 GPRESSAVG: 40272000 52.9646 -11.3881 51.9379 -13.6985 -54.6464 -56.1002 51.3492 -55.6394 8.66918 TIMING: 40272000 CPU: 15380.4, 0.00969531/step Wall: 15380.4, 0.00969532/step, 26.1989 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40272000 1920.2516 10418.1908 6931.1673 84.5540 -81444.7495 593.8219 0.0000 0.0000 24435.1290 -37061.6348 310.5248 -61496.7638 -36882.7495 309.1161 -26.3009 3.3105 351034.8794 1.9558 2.3291 PRESSURE: 40272500 120.472 357.482 169.647 357.482 -447.68 170.182 169.647 170.182 -164.654 GPRESSURE: 40272500 91.9367 246.59 166.557 281.913 -296.078 76.4055 331.92 120.532 -215.469 PRESSAVG: 40272500 52.9023 24.3266 0.74288 24.3266 -19.0377 -42.0704 0.74288 -42.0704 30.1156 GPRESSAVG: 40272500 52.3074 22.559 0.167895 25.92 -18.1763 -41.8363 3.61613 -40.9589 31.2426 TIMING: 40272500 CPU: 15385.3, 0.00976081/step Wall: 15385.3, 0.00976081/step, 26.3745 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40272500 1946.1269 10378.0761 6897.2902 91.5261 -81463.3770 563.4477 0.0000 0.0000 24411.0900 -37175.8200 310.2193 -61586.9100 -37000.9403 311.1804 -163.9542 -139.8700 351023.5115 21.3267 21.7912 LDB: ============= START OF LOAD BALANCING ============== 15391.4 LDB: ============== END OF LOAD BALANCING =============== 15391.4 LDB: =============== DONE WITH MIGRATION ================ 15391.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15391.8 LDB: Largest compute 77 load 0.043900 is 13.3% of average load 0.330005 LDB: Average compute 0.012421 is 3.8% of average load 0.330005 LDB: TIME 15391.8 LOAD: AVG 0.330005 MAX 0.361436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15391.8 LOAD: AVG 0.330005 MAX 0.361436 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15391.8 LOAD: AVG 0.330005 MAX 0.349385 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15391.8 LDB: =============== DONE WITH MIGRATION ================ 15391.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40273000 -94.7963 156.077 -109.467 156.077 25.6554 -101.278 -109.467 -101.278 187.363 GPRESSURE: 40273000 -25.6155 187.096 -73.0298 -46.0714 134.827 72.0281 -174.521 -169.233 57.7387 PRESSAVG: 40273000 26.4295 28.6442 2.76549 28.6442 -15.1485 -19.0709 2.76549 -19.0709 33.9464 GPRESSAVG: 40273000 26.9411 27.5823 3.19855 27.4623 -15.9273 -18.7878 0.534368 -22.1916 33.0252 TIMING: 40273000 CPU: 15390.2, 0.00981333/step Wall: 15390.2, 0.00981333/step, 26.5151 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40273000 1926.9514 10348.9080 6904.1806 94.1527 -81801.6357 780.9122 0.0000 0.0000 24370.2542 -37376.2765 309.7004 -61746.5307 -37197.7091 309.7507 39.4072 55.6501 350347.6529 15.0758 14.6796 PRESSURE: 40273500 386.493 13.0938 164.154 13.0938 -298.866 -66.7971 164.154 -66.7971 -523.944 GPRESSURE: 40273500 340.658 -152.427 -8.20395 101.309 -195.584 -22.3827 138.582 -53.4491 -495.779 PRESSAVG: 40273500 48.4188 -0.355931 -9.16127 -0.355931 -53.7311 -15.5103 -9.16127 -15.5103 15.488 GPRESSAVG: 40273500 46.9684 0.0927346 -9.74356 -0.475057 -55.301 -16.6895 -8.02936 -15.7624 16.2089 TIMING: 40273500 CPU: 15395, 0.00962551/step Wall: 15395, 0.00962551/step, 26.0063 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40273500 1892.7812 10444.6103 6841.5095 92.0982 -81539.1109 739.9883 0.0000 0.0000 24369.5182 -37158.6052 309.6910 -61528.1234 -36995.1425 308.6165 -145.4387 -116.9016 351052.1218 3.3919 2.6254 PRESSURE: 40274000 -525.925 345.825 -63.4367 345.825 5.92429 136.786 -63.4367 136.786 349.476 GPRESSURE: 40274000 -357.285 326.696 -59.8971 282.333 47.356 107.385 257.595 75.4424 163.529 PRESSAVG: 40274000 -75.7824 -5.33336 -39.1193 -5.33336 58.8255 -64.2049 -39.1193 -64.2049 5.38326 GPRESSAVG: 40274000 -76.1185 -6.0008 -39.8744 -4.94755 59.0196 -64.3987 -39.1246 -64.4406 3.42365 TIMING: 40274000 CPU: 15399.9, 0.00973365/step Wall: 15399.9, 0.00973365/step, 26.2971 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40274000 1899.4504 10437.2968 6899.9756 89.7345 -81515.6534 638.7384 0.0000 0.0000 24372.5957 -37177.8619 309.7301 -61550.4577 -36996.3413 309.3659 -56.8415 -48.8000 349837.7509 -3.8579 -4.5584 PRESSURE: 40274500 -102.087 -17.7139 107.328 -17.7139 67.119 -339.758 107.328 -339.758 114.449 GPRESSURE: 40274500 70.9833 -156.522 175.392 162.288 -29.9435 -172.246 36.1802 -390.638 110.586 PRESSAVG: 40274500 -14.13 -6.49314 -29.7403 -6.49314 65.2527 -70.8604 -29.7403 -70.8604 -3.0581 GPRESSAVG: 40274500 -14.0202 -6.16926 -30.1784 -7.27864 66.2124 -69.5801 -29.21 -70.403 -3.42829 TIMING: 40274500 CPU: 15404.8, 0.0097989/step Wall: 15404.8, 0.0097989/step, 26.472 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40274500 1916.6329 10419.9332 6849.5739 74.8480 -81302.3217 585.9002 0.0000 0.0000 24496.5963 -36958.8373 311.3059 -61455.4336 -36780.6906 310.9046 26.4937 50.5419 350635.7620 16.0215 16.2546 LDB: ============= START OF LOAD BALANCING ============== 15406.9 LDB: ============== END OF LOAD BALANCING =============== 15406.9 LDB: =============== DONE WITH MIGRATION ================ 15406.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15407.3 LDB: Largest compute 109 load 0.043292 is 13.1% of average load 0.331178 LDB: Average compute 0.012482 is 3.8% of average load 0.331178 LDB: TIME 15407.3 LOAD: AVG 0.331178 MAX 0.364061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15407.3 LOAD: AVG 0.331178 MAX 0.364061 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15407.3 LOAD: AVG 0.331178 MAX 0.35062 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15407.3 LDB: =============== DONE WITH MIGRATION ================ 15407.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40275000 -230.293 -13.0976 148.601 -13.0976 -157.566 -299.554 148.601 -299.554 158.263 GPRESSURE: 40275000 -98.4672 170.291 -34.0951 -82.8468 -301.544 -198.701 107.794 -296.238 204.898 PRESSAVG: 40275000 -2.34065 50.4611 -29.2834 50.4611 6.4072 -25.6667 -29.2834 -25.6667 26.2085 GPRESSAVG: 40275000 -0.890774 51.825 -28.7028 48.2613 4.49363 -26.5879 -28.5908 -23.7574 25.3328 TIMING: 40275000 CPU: 15409.6, 0.00973807/step Wall: 15409.6, 0.00973807/step, 26.3063 hours remaining, 3890.511719 MB of memory 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 1910.2220 10561.5215 6904.0824 81.8355 -81414.4095 559.0191 0.0000 0.0000 24300.4593 -37097.2697 308.8134 -61397.7291 -36917.8938 310.1748 -76.5320 -65.0378 350959.0110 10.0917 9.6452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40275000 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: 40275500 473.981 -16.1805 232.175 -16.1805 265.568 -255.164 232.175 -255.164 395.782 GPRESSURE: 40275500 311.245 -111.437 158.871 94.6696 409.872 -198.983 211.95 -85.9485 500.358 PRESSAVG: 40275500 -72.7247 32.6499 -28.3986 32.6499 33.7286 -21.4432 -28.3986 -21.4432 30.3898 GPRESSAVG: 40275500 -72.5211 32.8745 -27.4418 33.098 35.3837 -21.243 -28.2089 -20.5016 30.1223 TIMING: 40275500 CPU: 15414.5, 0.00971507/step Wall: 15414.5, 0.00971507/step, 26.2428 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40275500 1907.1285 10435.0543 6905.9611 94.9603 -81282.2483 627.9461 0.0000 0.0000 24310.4007 -37000.7973 308.9397 -61311.1980 -36832.3623 310.4395 378.4436 407.1583 350523.8649 -2.8688 -2.3384 PRESSURE: 40276000 159.528 -122.031 226.493 -122.031 -330.405 -338.827 226.493 -338.827 385.098 GPRESSURE: 40276000 98.4954 47.5611 323.665 -114.041 -180.036 -389.782 130.502 -133.298 359.153 PRESSAVG: 40276000 21.0769 26.9984 -5.17129 26.9984 6.09536 -21.5207 -5.17129 -21.5207 5.584 GPRESSAVG: 40276000 21.3495 28.0093 -4.40762 25.1964 5.45715 -21.0669 -4.93927 -22.0397 6.04535 TIMING: 40276000 CPU: 15419.3, 0.00970223/step Wall: 15419.3, 0.00970223/step, 26.2068 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40276000 1912.3281 10595.7933 6896.0884 92.4495 -81350.0898 755.9308 0.0000 0.0000 24403.6272 -36693.8725 310.1245 -61097.4997 -36515.2003 310.9981 71.4070 92.5374 351566.1941 10.9188 10.9507 LDB: ============= START OF LOAD BALANCING ============== 15422.5 LDB: ============== END OF LOAD BALANCING =============== 15422.5 LDB: =============== DONE WITH MIGRATION ================ 15422.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15422.9 LDB: Largest compute 77 load 0.043792 is 13.2% of average load 0.331505 LDB: Average compute 0.012439 is 3.8% of average load 0.331505 LDB: TIME 15422.9 LOAD: AVG 0.331505 MAX 0.362644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15422.9 LOAD: AVG 0.331505 MAX 0.362644 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15422.9 LOAD: AVG 0.331505 MAX 0.351077 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15422.9 LDB: =============== DONE WITH MIGRATION ================ 15422.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40276500 -50.9498 -229.486 196.839 -229.486 130.725 -179.181 196.839 -179.181 405.215 GPRESSURE: 40276500 195.136 -194.629 318.928 -121.775 85.6254 -16.9756 260.641 -231.375 309.529 PRESSAVG: 40276500 -2.71439 -43.5531 -13.4164 -43.5531 -22.5852 -6.0522 -13.4164 -6.0522 22.9769 GPRESSAVG: 40276500 -1.20875 -43.7568 -12.8827 -40.0238 -24.8022 -8.12959 -11.1149 -7.74655 23.4457 TIMING: 40276500 CPU: 15424.2, 0.00976454/step Wall: 15424.2, 0.00976454/step, 26.3737 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40276500 1904.0635 10455.7754 6871.4261 93.6075 -80912.6623 347.5100 0.0000 0.0000 24536.4904 -36703.7894 311.8129 -61240.2798 -36522.2321 312.1895 161.6634 196.7635 350302.2151 -0.7742 -0.8551 PRESSURE: 40277000 155.721 330.952 111.1 330.952 -44.8132 68.2453 111.1 68.2453 -180.605 GPRESSURE: 40277000 42.4071 206.22 205.754 162.306 19.2612 -25.8652 -4.81767 41.4264 -113.421 PRESSAVG: 40277000 -52.9903 35.1744 44.6652 35.1744 37.3004 -29.0413 44.6652 -29.0413 16.4751 GPRESSAVG: 40277000 -54.3472 36.5989 42.9908 31.838 38.1365 -27.6748 43.5638 -28.1645 14.2214 TIMING: 40277000 CPU: 15429.1, 0.00968206/step Wall: 15429.1, 0.00968206/step, 26.1496 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40277000 1888.5049 10573.9191 6906.5529 103.4331 -81268.4941 746.1883 0.0000 0.0000 24452.5204 -36597.3754 310.7458 -61049.8958 -36421.2863 312.3035 -23.2324 -17.2509 351254.2051 0.2617 -0.6631 PRESSURE: 40277500 290.309 292.267 -174.52 292.267 -507.651 -250.054 -174.52 -250.054 -28.164 GPRESSURE: 40277500 164.688 293.329 -67.7193 201.94 -376.462 -257.865 -262.406 -106.736 28.0869 PRESSAVG: 40277500 30.442 11.2279 8.75684 11.2279 8.54833 -13.9587 8.75684 -13.9587 30.2973 GPRESSAVG: 40277500 30.2561 10.7491 9.52207 10.8749 8.35498 -12.9185 8.01984 -12.7501 32.2328 TIMING: 40277500 CPU: 15433.9, 0.00972072/step Wall: 15433.9, 0.00972072/step, 26.2527 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40277500 1863.4946 10460.3521 6856.6468 92.2989 -81173.8171 583.8469 0.0000 0.0000 24507.0501 -36810.1277 311.4388 -61317.1778 -36631.6811 311.6504 -81.8355 -61.2288 350944.7015 23.0959 23.6146 LDB: ============= START OF LOAD BALANCING ============== 15438.1 LDB: ============== END OF LOAD BALANCING =============== 15438.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15438.1 LDB: ============= START OF LOAD BALANCING ============== 15438.4 LDB: Largest compute 77 load 0.043521 is 13.2% of average load 0.330219 LDB: Average compute 0.012444 is 3.8% of average load 0.330219 LDB: TIME 15438.4 LOAD: AVG 0.330219 MAX 0.367148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15438.4 LOAD: AVG 0.330219 MAX 0.367148 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15438.5 LOAD: AVG 0.330219 MAX 0.349396 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15438.5 LDB: =============== DONE WITH MIGRATION ================ 15438.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40278000 -107.492 -83.544 -440.654 -83.544 456.457 -374.23 -440.654 -374.23 457.941 GPRESSURE: 40278000 31.4294 -120.435 -368.476 -20.7679 385.234 -514.404 -483.374 -238.636 471.95 PRESSAVG: 40278000 -32.8442 -11.2305 49.5613 -11.2305 5.4282 -7.77376 49.5613 -7.77376 6.60808 GPRESSAVG: 40278000 -31.278 -8.78314 47.4055 -11.4639 5.02593 -9.50088 50.2972 -9.51008 6.34053 TIMING: 40278000 CPU: 15438.8, 0.00974646/step Wall: 15438.8, 0.00974646/step, 26.3209 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40278000 1881.7080 10348.7954 6867.4398 92.8887 -81409.3475 600.2875 0.0000 0.0000 24773.9729 -36844.2552 314.8309 -61618.2280 -36658.5830 310.5494 268.9687 296.2045 350452.0663 -6.9360 -6.6372 PRESSURE: 40278500 119.562 -54.4582 -36.6113 -54.4582 -76.7183 159.83 -36.6113 159.83 -25.234 GPRESSURE: 40278500 196.14 -96.3871 -173.847 231.64 -115.02 76.6538 -6.24133 260.353 42.1725 PRESSAVG: 40278500 -48.3539 16.91 24.6491 16.91 -48.323 -25.9814 24.6491 -25.9814 26.3856 GPRESSAVG: 40278500 -49.376 18.4334 26.2842 18.0157 -50.2742 -26.0281 25.6341 -26.4877 27.2125 TIMING: 40278500 CPU: 15443.6, 0.00967697/step Wall: 15443.6, 0.00967697/step, 26.1319 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40278500 1918.8892 10502.5058 6816.8194 90.5677 -81409.3541 582.5828 0.0000 0.0000 24205.9256 -37292.0636 307.6121 -61497.9892 -37135.3222 309.2699 5.8700 41.0976 350677.2910 -23.4304 -24.1459 PRESSURE: 40279000 -541.892 94.3962 -188.791 94.3962 -299.598 -286.936 -188.791 -286.936 -35.9543 GPRESSURE: 40279000 -419.228 -53.4089 -310.027 61.8386 -286.539 -240.075 -156.721 -278.564 -14.6191 PRESSAVG: 40279000 -30.9594 27.0747 47.4334 27.0747 16.0347 -37.4278 47.4334 -37.4278 13.0799 GPRESSAVG: 40279000 -29.0028 27.7592 46.7448 25.9862 14.74 -34.0587 47.081 -37.708 13.8391 TIMING: 40279000 CPU: 15448.6, 0.00984154/step Wall: 15448.6, 0.00984154/step, 26.5749 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40279000 1907.9201 10478.5546 6858.3254 97.3727 -81422.3408 480.1698 0.0000 0.0000 24433.7628 -37166.2354 310.5074 -61599.9982 -36991.0025 309.1763 -292.4816 -240.1286 351593.3373 -0.6149 -0.1412 LDB: ============= START OF LOAD BALANCING ============== 15453.7 LDB: ============== END OF LOAD BALANCING =============== 15453.7 LDB: =============== DONE WITH MIGRATION ================ 15453.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15454.1 LDB: Largest compute 77 load 0.041567 is 12.6% of average load 0.328928 LDB: Average compute 0.012440 is 3.8% of average load 0.328928 LDB: TIME 15454.1 LOAD: AVG 0.328928 MAX 0.362298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15454.1 LOAD: AVG 0.328928 MAX 0.362298 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15454.1 LOAD: AVG 0.328928 MAX 0.348209 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15454.1 LDB: =============== DONE WITH MIGRATION ================ 15454.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40279500 -151.912 60.0127 -684.891 60.0127 -684.099 24.289 -684.891 24.289 117.108 GPRESSURE: 40279500 -258.236 52.8591 -547.553 95.168 -430.108 142.07 -637.372 6.219 29.9368 PRESSAVG: 40279500 38.4859 20.6845 16.902 20.6845 -61.9418 -60.4788 16.902 -60.4788 -1.01151 GPRESSAVG: 40279500 36.2001 20.9645 18.3387 19.1981 -59.9503 -61.9761 18.6294 -60.6847 -1.89799 TIMING: 40279500 CPU: 15453.5, 0.00979964/step Wall: 15453.5, 0.00979964/step, 26.4604 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40279500 1920.6383 10633.4434 6848.0662 94.5671 -81568.9928 771.9727 0.0000 0.0000 24403.4813 -36896.8237 310.1226 -61300.3051 -36724.3092 310.7969 -239.6343 -219.4688 352064.4039 -8.1558 -8.5494 PRESSURE: 40280000 -280.986 -318.492 380.264 -318.492 411.474 35.0942 380.264 35.0942 -237.292 GPRESSURE: 40280000 -215.768 -222.574 266.721 -277.139 408.14 295.917 437.48 -72.8988 -318.012 PRESSAVG: 40280000 28.3914 -29.909 -4.71865 -29.909 -7.93281 23.9075 -4.71865 23.9075 26.0227 GPRESSAVG: 40280000 26.6665 -29.7608 -3.96891 -30.9975 -7.56426 25.5999 -4.81957 25.241 25.5367 TIMING: 40280000 CPU: 15458.3, 0.00977532/step Wall: 15458.3, 0.00977532/step, 26.3934 hours remaining, 3890.511719 MB of memory 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 1945.4811 10413.7956 6872.2389 87.0572 -81511.9412 704.8301 0.0000 0.0000 24461.0610 -37027.4774 310.8543 -61488.5384 -36854.0085 310.5632 -35.6013 -41.8800 350966.4351 15.4938 14.8797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40280000 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: 40280500 -194.503 87.0663 -373.769 87.0663 550.676 144.783 -373.769 144.783 414.697 GPRESSURE: 40280500 -78.0349 -11.3713 -458.599 -20.5676 464.33 174.807 -427.773 242.605 450.576 PRESSAVG: 40280500 63.8449 50.0663 9.74063 50.0663 -32.8711 -22.8527 9.74063 -22.8527 -24.1284 GPRESSAVG: 40280500 63.7828 49.452 10.7384 51.6693 -32.0092 -22.194 10.4168 -20.7138 -24.1241 TIMING: 40280500 CPU: 15463.2, 0.0098203/step Wall: 15463.2, 0.0098203/step, 26.5134 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40280500 1909.6607 10363.1720 6893.5837 89.9973 -81652.0977 855.3786 0.0000 0.0000 24463.5056 -37076.7998 310.8854 -61540.3054 -36899.9146 310.8631 256.9569 278.9571 349023.9628 2.2818 2.5499 LDB: ============= START OF LOAD BALANCING ============== 15469.4 LDB: ============== END OF LOAD BALANCING =============== 15469.4 LDB: =============== DONE WITH MIGRATION ================ 15469.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15469.7 LDB: Largest compute 77 load 0.044100 is 13.4% of average load 0.329112 LDB: Average compute 0.012433 is 3.8% of average load 0.329112 LDB: TIME 15469.8 LOAD: AVG 0.329112 MAX 0.357897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15469.8 LOAD: AVG 0.329112 MAX 0.357897 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15469.8 LOAD: AVG 0.329112 MAX 0.348681 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15469.8 LDB: =============== DONE WITH MIGRATION ================ 15469.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40281000 151.376 89.9834 -174.637 89.9834 59.6105 -242.32 -174.637 -242.32 371.481 GPRESSURE: 40281000 88.9802 67.3378 -37.3323 -95.8128 199.713 -419.726 -231.915 -119.739 302.279 PRESSAVG: 40281000 22.7991 30.6237 -9.8595 30.6237 -34.4127 -7.55438 -9.8595 -7.55438 17.0405 GPRESSAVG: 40281000 23.8234 31.5367 -9.3685 30.7799 -33.9171 -9.14125 -8.91526 -8.85494 17.3531 TIMING: 40281000 CPU: 15468.2, 0.00981534/step Wall: 15468.2, 0.00981534/step, 26.4987 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40281000 1877.4845 10373.5865 6929.0567 89.2347 -81196.6105 590.4752 0.0000 0.0000 24526.1585 -36810.6144 311.6816 -61336.7729 -36631.0372 310.0331 194.1557 196.9910 350908.5879 1.8090 2.4198 PRESSURE: 40281500 553.368 -29.707 -14.2308 -29.707 -52.3405 202.987 -14.2308 202.987 -296.786 GPRESSURE: 40281500 471.322 -28.1607 -108.004 -164.815 -8.52615 82.4073 266.037 125.709 -250.508 PRESSAVG: 40281500 22.2744 24.0729 13.4643 24.0729 -18.1407 -11.1304 13.4643 -11.1304 -9.58919 GPRESSAVG: 40281500 21.6489 24.1332 12.2919 22.1327 -18.7567 -14.1267 14.2836 -12.3731 -10.7817 TIMING: 40281500 CPU: 15473.1, 0.00979496/step Wall: 15473.1, 0.00979496/step, 26.4423 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40281500 1868.6458 10400.0179 6814.9092 86.5729 -81387.4593 721.4000 0.0000 0.0000 24555.2806 -36940.6328 312.0517 -61495.9134 -36766.0980 310.4640 68.0805 70.7625 349531.6854 -1.8185 -2.6299 PRESSURE: 40282000 -469.573 65.9355 14.2414 65.9355 -658.252 -186.37 14.2414 -186.37 237.926 GPRESSURE: 40282000 -450.292 39.6766 38.9384 80.8705 -600.309 -145.883 18.192 -316.92 258.778 PRESSAVG: 40282000 21.9475 23.9838 -63.3894 23.9838 -18.9803 80.7891 -63.3894 80.7891 -0.576585 GPRESSAVG: 40282000 21.5168 25.1035 -62.4123 25.9742 -18.0338 82.2908 -64.888 81.697 -1.28388 TIMING: 40282000 CPU: 15477.9, 0.00966664/step Wall: 15477.9, 0.00966664/step, 26.0945 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40282000 1963.8791 10428.0979 6850.5547 87.9497 -81179.0654 419.6991 0.0000 0.0000 24353.6028 -37075.2821 309.4888 -61428.8849 -36897.4496 310.5857 -296.6331 -263.9409 349953.0496 0.7969 0.7330 PRESSURE: 40282500 758.909 85.3938 -239.903 85.3938 140.537 -41.5596 -239.903 -41.5596 282.897 GPRESSURE: 40282500 659.788 44.6773 -429.374 -122.646 294.273 -29.3739 -185.341 -3.33095 294.069 PRESSAVG: 40282500 63.2542 5.44553 27.4836 5.44553 -40.9854 -6.37071 27.4836 -6.37071 -5.90905 GPRESSAVG: 40282500 63.1432 5.60638 26.2934 5.4819 -41.5048 -6.9374 29.2303 -7.64301 -3.21532 TIMING: 40282500 CPU: 15482.8, 0.00978315/step Wall: 15482.8, 0.00978315/step, 26.4077 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40282500 1902.5300 10408.9665 6858.1544 95.0021 -81251.5760 656.3766 0.0000 0.0000 24191.9137 -37138.6327 307.4340 -61330.5464 -36957.7484 309.8008 394.1143 416.0434 350689.6675 5.4533 6.1410 LDB: ============= START OF LOAD BALANCING ============== 15485 LDB: ============== END OF LOAD BALANCING =============== 15485 LDB: =============== DONE WITH MIGRATION ================ 15485 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15485.4 LDB: Largest compute 77 load 0.045783 is 13.9% of average load 0.329964 LDB: Average compute 0.012458 is 3.8% of average load 0.329964 LDB: TIME 15485.4 LOAD: AVG 0.329964 MAX 0.35286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15485.4 LOAD: AVG 0.329964 MAX 0.35286 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15485.4 LOAD: AVG 0.329964 MAX 0.349579 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15485.4 LDB: =============== DONE WITH MIGRATION ================ 15485.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40283000 -351.548 -306.965 264.924 -306.965 -239.5 59.8069 264.924 59.8069 -147.699 GPRESSURE: 40283000 -477.497 -300.633 252.974 -226.947 -232.602 4.02407 191.255 187.845 3.15677 PRESSAVG: 40283000 -10.6837 48.1376 -0.58916 48.1376 -32.0121 -4.53342 -0.589159 -4.53342 -13.4278 GPRESSAVG: 40283000 -10.4352 46.6133 0.0383984 48.5147 -32.3452 -4.75869 -0.421252 -5.83408 -13.809 TIMING: 40283000 CPU: 15487.7, 0.0098149/step Wall: 15487.7, 0.0098149/step, 26.4921 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40283000 1886.2053 10446.4481 6875.0246 87.4591 -81529.0820 819.5801 0.0000 0.0000 24193.8141 -37220.5507 307.4581 -61414.3648 -37045.5787 309.2064 -246.2491 -235.6473 350577.2908 -18.7079 -18.8631 PRESSURE: 40283500 205.558 -7.4262 -36.9147 -7.4262 588.739 -139.738 -36.9147 -139.738 0.999316 GPRESSURE: 40283500 331.139 8.52309 19.533 -24.9015 462.37 -107.098 175.954 -119.594 100.225 PRESSAVG: 40283500 -30.4975 22.8685 -21.6511 22.8685 42.7613 -12.0202 -21.6511 -12.0202 18.8665 GPRESSAVG: 40283500 -31.7371 24.0896 -21.4466 24.109 41.1886 -10.5732 -21.3454 -12.3929 20.3089 TIMING: 40283500 CPU: 15492.6, 0.00976991/step Wall: 15492.6, 0.00976991/step, 26.3693 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40283500 1944.6353 10481.2075 6856.3196 100.6041 -81706.9371 748.5733 0.0000 0.0000 24504.9126 -37070.6847 311.4116 -61575.5973 -36896.4609 310.2258 265.0991 297.9114 349433.5212 10.3768 9.9201 PRESSURE: 40284000 760.641 113.116 8.72688 113.116 -112.536 207.035 8.72688 207.035 -10.4882 GPRESSURE: 40284000 782.553 108.792 107.992 -66.9916 5.6416 148.941 72.5101 214.456 -128.501 PRESSAVG: 40284000 9.40677 -2.94654 37.6798 -2.94654 21.266 -66.5746 37.6798 -66.5746 30.5255 GPRESSAVG: 40284000 9.58641 -1.83377 37.7055 -3.56445 20.673 -68.1221 37.9119 -64.8206 30.1918 TIMING: 40284000 CPU: 15497.4, 0.00971505/step Wall: 15497.4, 0.00971505/step, 26.2198 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40284000 1887.8105 10534.9587 6849.3369 80.4840 -81088.7981 386.1570 0.0000 0.0000 24422.4956 -36927.5554 310.3643 -61350.0510 -36760.7523 309.3330 212.5390 219.8979 351579.0959 20.3994 20.1504 LDB: ============= START OF LOAD BALANCING ============== 15500.6 LDB: ============== END OF LOAD BALANCING =============== 15500.6 LDB: =============== DONE WITH MIGRATION ================ 15500.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15501 LDB: Largest compute 78 load 0.044597 is 13.6% of average load 0.329085 LDB: Average compute 0.012444 is 3.8% of average load 0.329085 LDB: TIME 15501 LOAD: AVG 0.329085 MAX 0.358318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15501 LOAD: AVG 0.329085 MAX 0.358318 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15501 LOAD: AVG 0.329085 MAX 0.347917 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15501 LDB: =============== DONE WITH MIGRATION ================ 15501 Info: useSync: 1 useProxySync: 0 PRESSURE: 40284500 27.9373 -47.1714 -118.366 -47.1714 633.065 18.489 -118.366 18.489 640.367 GPRESSURE: 40284500 132.141 -90.5466 -210.683 -212.534 508.619 33.356 -86.5804 120.18 672.058 PRESSAVG: 40284500 -43.4624 -13.3455 24.7377 -13.3455 64.5141 17.8624 24.7377 17.8624 -10.2593 GPRESSAVG: 40284500 -43.5632 -14.1277 23.5477 -12.3525 64.333 16.8015 24.6878 20.129 -11.247 TIMING: 40284500 CPU: 15502.3, 0.00975111/step Wall: 15502.3, 0.00975111/step, 26.3158 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40284500 1929.9606 10659.0683 6860.5876 102.9331 -81432.0297 736.0148 0.0000 0.0000 24474.9714 -36668.4940 311.0311 -61143.4654 -36488.3659 311.5438 433.7897 437.6057 350342.7390 3.5975 3.1742 PRESSURE: 40285000 3.44106 -342.789 -80.9869 -342.789 -100.938 -616.653 -80.9869 -616.653 104.57 GPRESSURE: 40285000 25.0299 -200.801 -129.574 -239.764 -109.301 -429.226 -96.1109 -442.969 115.328 PRESSAVG: 40285000 25.3508 20.3779 -14.4907 20.3779 -18.3476 29.3398 -14.4907 29.3398 -14.7228 GPRESSAVG: 40285000 26.1367 21.1416 -13.7176 18.4554 -17.3227 27.6311 -13.2998 28.9777 -12.9853 TIMING: 40285000 CPU: 15507.2, 0.00984931/step Wall: 15507.2, 0.00984931/step, 26.5795 hours remaining, 3890.511719 MB of memory 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 1911.4507 10586.7766 6885.1083 92.2682 -81320.8746 602.9304 0.0000 0.0000 24465.8712 -36776.4692 310.9155 -61242.3404 -36584.3519 311.9744 2.3575 10.3522 351953.5876 -2.5732 -1.3904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40285000 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: 40285500 -272.914 19.1299 310.755 19.1299 62.695 5.01505 310.755 5.01505 -834.847 GPRESSURE: 40285500 -198.761 24.726 263.907 -68.5412 -111.155 -25.5366 248.199 -388.127 -708.942 PRESSAVG: 40285500 -17.4646 -9.24345 -30.3922 -9.24345 -13.5528 -7.79586 -30.3922 -7.79586 -4.99399 GPRESSAVG: 40285500 -19.4906 -7.80884 -30.163 -10.762 -14.4095 -7.68686 -31.0881 -9.58402 -4.18353 TIMING: 40285500 CPU: 15512.1, 0.00975632/step Wall: 15512.1, 0.00975631/step, 26.3271 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40285500 1965.3161 10558.5090 6831.5345 88.2769 -81463.1836 621.7210 0.0000 0.0000 24372.4538 -37025.3723 309.7283 -61397.8262 -36847.3774 311.5589 -348.3552 -339.6193 350794.2262 -12.0038 -12.6945 LDB: ============= START OF LOAD BALANCING ============== 15516.2 LDB: ============== END OF LOAD BALANCING =============== 15516.2 LDB: =============== DONE WITH MIGRATION ================ 15516.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15516.6 LDB: Largest compute 2673 load 0.043290 is 13.1% of average load 0.330895 LDB: Average compute 0.012403 is 3.7% of average load 0.330895 LDB: TIME 15516.6 LOAD: AVG 0.330895 MAX 0.353838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15516.6 LOAD: AVG 0.330895 MAX 0.353838 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15516.6 LOAD: AVG 0.330895 MAX 0.350561 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15516.7 LDB: =============== DONE WITH MIGRATION ================ 15516.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40286000 -89.4078 317.298 -36.4589 317.298 -83.6527 3.57842 -36.4589 3.57842 -244.926 GPRESSURE: 40286000 -132.263 59.9275 55.0531 318.872 -73.6711 -51.7435 -40.011 -49.6592 -176.54 PRESSAVG: 40286000 -34.1228 44.802 18.4554 44.802 24.4735 -30.3086 18.4554 -30.3086 -26.3611 GPRESSAVG: 40286000 -35.5757 44.7986 19.6684 41.8278 24.4886 -30.0851 17.2372 -31.127 -27.0453 TIMING: 40286000 CPU: 15517, 0.00977329/step Wall: 15517, 0.0097733/step, 26.3716 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40286000 1924.5943 10455.5901 6878.2615 85.9867 -81492.7699 565.6707 0.0000 0.0000 24360.6950 -37221.9716 309.5789 -61582.6666 -37043.3077 310.5624 -139.3288 -127.4912 350929.1123 -12.0035 -12.7108 PRESSURE: 40286500 -726.249 94.9434 -80.7263 94.9434 108.494 181.079 -80.7263 181.079 244.477 GPRESSURE: 40286500 -658.015 66.1968 -46.3994 163.665 28.4765 223.38 -206.271 220.115 302.378 PRESSAVG: 40286500 -16.1405 26.7183 -54.6919 26.7183 -0.844048 -73.978 -54.6919 -73.978 -11.8257 GPRESSAVG: 40286500 -15.878 26.7148 -52.6879 28.0184 -0.441132 -73.9456 -55.3904 -75.8957 -10.1306 TIMING: 40286500 CPU: 15521.9, 0.00972215/step Wall: 15521.9, 0.00972214/step, 26.2322 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40286500 1864.0240 10551.3877 6925.2713 92.2464 -81313.2110 466.9072 0.0000 0.0000 24368.5480 -37044.8263 309.6787 -61413.3743 -36862.2540 310.8266 -124.4261 -109.0537 351026.4269 -9.6034 -8.8166 PRESSURE: 40287000 -60.7808 -108.837 125.965 -108.837 266.235 -230.603 125.965 -230.603 -390.427 GPRESSURE: 40287000 29.9208 -34.7673 164.188 -15.5889 165.401 -337.531 199.706 -254.238 -374.189 PRESSAVG: 40287000 -11.6016 32.0184 25.1554 32.0184 57.3615 -61.8687 25.1554 -61.8687 10.8997 GPRESSAVG: 40287000 -12.4662 32.8179 24.5251 30.559 58.9225 -64.8069 27.1864 -62.5152 10.8645 TIMING: 40287000 CPU: 15526.7, 0.00976457/step Wall: 15526.7, 0.00976457/step, 26.3453 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40287000 1889.2047 10389.4312 6896.2258 88.3499 -81278.4753 598.6922 0.0000 0.0000 24555.5901 -36860.9814 312.0556 -61416.5715 -36683.2724 311.1287 -61.6576 -59.6225 349441.7466 18.8866 19.1069 LDB: ============= START OF LOAD BALANCING ============== 15531.8 LDB: ============== END OF LOAD BALANCING =============== 15531.8 LDB: =============== DONE WITH MIGRATION ================ 15531.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15532.2 LDB: Largest compute 109 load 0.043478 is 13.2% of average load 0.329592 LDB: Average compute 0.012407 is 3.8% of average load 0.329592 LDB: TIME 15532.2 LOAD: AVG 0.329592 MAX 0.355793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15532.2 LOAD: AVG 0.329592 MAX 0.355793 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15532.2 LOAD: AVG 0.329592 MAX 0.348966 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15532.2 LDB: =============== DONE WITH MIGRATION ================ 15532.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40287500 -75.1655 -261.307 100.136 -261.307 -289.4 -64.2217 100.136 -64.2217 -427.484 GPRESSURE: 40287500 -136.103 -205.843 41.316 -84.061 -186.505 -82.0975 -33.4461 -91.9088 -427.031 PRESSAVG: 40287500 38.6158 -9.65706 -6.89765 -9.65706 -25.1265 33.0769 -6.89765 33.0769 12.3722 GPRESSAVG: 40287500 38.5363 -9.42548 -6.78875 -9.82307 -25.4291 35.3275 -7.6212 30.2394 13.7928 TIMING: 40287500 CPU: 15531.6, 0.00970842/step Wall: 15531.6, 0.00970842/step, 26.1925 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40287500 1946.6933 10346.8075 6919.9320 102.9177 -81291.8882 689.7388 0.0000 0.0000 24341.2360 -36944.5630 309.3316 -61285.7990 -36765.3504 310.9176 -264.0164 -249.8797 351735.6069 8.6205 8.9667 PRESSURE: 40288000 103.27 101.909 -98.7258 101.909 243.741 -30.9623 -98.7258 -30.9623 -136.629 GPRESSURE: 40288000 76.7625 105.762 -82.8078 -71.0722 327.059 -211.47 -83.1967 62.865 -102.836 PRESSAVG: 40288000 -43.5786 -41.401 -24.4059 -41.401 67.576 -6.73577 -24.4059 -6.73577 -7.70163 GPRESSAVG: 40288000 -43.0768 -41.6196 -23.8867 -43.7019 67.5795 -4.76359 -24.6184 -5.59016 -7.51971 TIMING: 40288000 CPU: 15536.5, 0.00972347/step Wall: 15536.5, 0.00972347/step, 26.2318 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40288000 1867.7932 10463.3083 6860.0130 90.2722 -81797.0567 694.2409 0.0000 0.0000 24548.4814 -37272.9478 311.9653 -61821.4292 -37094.0115 311.0923 70.1273 100.3283 349801.2469 5.4319 5.6610 PRESSURE: 40288500 -178.461 -255.235 17.118 -255.235 301.738 227.687 17.118 227.687 -449.617 GPRESSURE: 40288500 -151.213 -222.489 -17.8838 -136.065 250.508 158.545 -24.9222 254.748 -402.377 PRESSAVG: 40288500 -30.555 -40.5017 -1.61969 -40.5017 48.0502 52.7709 -1.61969 52.7709 29.2641 GPRESSAVG: 40288500 -28.7861 -40.0484 -0.884799 -40.0974 47.764 50.5164 -1.75664 53.7344 28.8258 TIMING: 40288500 CPU: 15541.3, 0.00970845/step Wall: 15541.3, 0.00970845/step, 26.1899 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40288500 1891.8774 10460.5890 6870.7489 82.6276 -81412.1980 455.3050 0.0000 0.0000 24576.9199 -37074.1302 312.3267 -61651.0501 -36893.5479 309.5057 -108.7799 -101.0274 348902.1694 15.5864 15.9346 LDB: ============= START OF LOAD BALANCING ============== 15547.4 LDB: ============== END OF LOAD BALANCING =============== 15547.4 LDB: =============== DONE WITH MIGRATION ================ 15547.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15547.8 LDB: Largest compute 2463 load 0.043161 is 13.1% of average load 0.330117 LDB: Average compute 0.012512 is 3.8% of average load 0.330117 LDB: TIME 15547.8 LOAD: AVG 0.330117 MAX 0.355646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15547.8 LOAD: AVG 0.330117 MAX 0.355646 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15547.8 LOAD: AVG 0.330117 MAX 0.349176 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15547.8 LDB: =============== DONE WITH MIGRATION ================ 15547.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40289000 -172.892 -24.1704 -147.68 -24.1704 -343.575 -119.353 -147.68 -119.353 73.4954 GPRESSURE: 40289000 -67.7568 -2.06476 -184.45 50.3922 -444.004 -268.274 -178.972 16.5404 125.121 PRESSAVG: 40289000 -5.04881 -26.6701 -8.72592 -26.6701 -10.0852 58.6874 -8.72592 58.6874 0.650465 GPRESSAVG: 40289000 -3.24732 -27.4332 -8.5998 -25.8786 -10.7356 58.1403 -7.78742 56.7673 -1.11289 TIMING: 40289000 CPU: 15546.2, 0.00974689/step Wall: 15546.2, 0.00974689/step, 26.2922 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40289000 1919.1414 10444.8829 6905.5708 86.3085 -81372.3238 456.2428 0.0000 0.0000 24575.2089 -36984.9685 312.3050 -61560.1774 -36812.6788 310.6591 -147.6572 -128.8801 349764.9687 -4.8278 -5.0319 PRESSURE: 40289500 199.982 82.5903 -46.9823 82.5903 443.378 351.888 -46.9823 351.888 -112.408 GPRESSURE: 40289500 222.047 207.512 -144.376 81.9013 427.366 273.91 -244.109 366.501 0.973577 PRESSAVG: 40289500 -24.6402 20.2013 -4.06932 20.2013 40.6074 8.88517 -4.06932 8.88517 19.4212 GPRESSAVG: 40289500 -25.4331 21.4665 -4.33349 19.6766 38.973 9.34571 -5.81424 9.10962 17.9585 TIMING: 40289500 CPU: 15551, 0.00970283/step Wall: 15551, 0.00970283/step, 26.172 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40289500 1890.8147 10451.7562 6910.6177 97.1673 -81265.8557 542.6674 0.0000 0.0000 24288.2086 -37084.6239 308.6577 -61372.8325 -36902.3209 310.3592 176.9840 216.7955 349794.6075 11.7961 10.4995 WRITING COORDINATES TO DCD FILE AT STEP 40290000 WRITING COORDINATES TO RESTART FILE AT STEP 40290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40290000 -567.897 -76.9707 41.8905 -76.9707 -522.282 31.1706 41.8905 31.1706 -50.2216 GPRESSURE: 40290000 -613.327 -110.287 20.0464 48.4977 -273.367 44.8062 -178.763 -37.2481 -187.501 PRESSAVG: 40290000 8.53996 93.0457 -34.6893 93.0457 -20.974 -23.5911 -34.6893 -23.5911 -16.2867 GPRESSAVG: 40290000 8.73728 93.0467 -32.3566 93.7115 -19.4699 -24.7184 -34.3511 -23.3234 -16.9555 TIMING: 40290000 CPU: 15556, 0.00985909/step Wall: 15556, 0.00985909/step, 26.5922 hours remaining, 3890.511719 MB of memory 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 1887.6892 10432.6841 6864.1198 83.5454 -81321.1803 474.0181 0.0000 0.0000 24495.0526 -37084.0711 311.2863 -61579.1237 -36905.6289 309.8657 -380.1336 -358.0652 350049.4257 -9.5736 -9.2294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40290000 WRITING VELOCITIES TO RESTART FILE AT STEP 40290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40290500 -66.383 218.946 -33.7199 218.946 427.202 -161.616 -33.7199 -161.616 18.6547 GPRESSURE: 40290500 64.8553 303.717 114.866 294.832 361.235 -89.4445 28.5094 23.8319 71.8154 PRESSAVG: 40290500 -0.323485 35.0543 21.2457 35.0543 0.590108 -31.9349 21.2457 -31.9349 26.6495 GPRESSAVG: 40290500 1.02686 35.112 21.6558 34.1999 -1.85498 -35.1906 19.8489 -31.335 27.6075 TIMING: 40290500 CPU: 15560.8, 0.00970931/step Wall: 15560.8, 0.00970931/step, 26.1868 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40290500 1883.8984 10305.8845 6860.0849 88.2814 -81242.4826 375.9341 0.0000 0.0000 24366.2794 -37362.1199 309.6498 -61728.3993 -37181.1488 309.8338 126.4912 165.9687 348434.6286 8.9721 8.9265 LDB: ============= START OF LOAD BALANCING ============== 15563 LDB: ============== END OF LOAD BALANCING =============== 15563 LDB: =============== DONE WITH MIGRATION ================ 15563 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15563.4 LDB: Largest compute 2464 load 0.044065 is 13.3% of average load 0.331338 LDB: Average compute 0.012527 is 3.8% of average load 0.331338 LDB: TIME 15563.4 LOAD: AVG 0.331338 MAX 0.364004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15563.4 LOAD: AVG 0.331338 MAX 0.364004 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15563.4 LOAD: AVG 0.331338 MAX 0.350306 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15563.4 LDB: =============== DONE WITH MIGRATION ================ 15563.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40291000 -5.07566 -173.59 47.9135 -173.59 -44.5497 -268.905 47.9135 -268.905 577.52 GPRESSURE: 40291000 67.1026 -193.007 88.5992 -302.127 16.4031 -217.475 26.8806 -291.13 486.834 PRESSAVG: 40291000 -20.129 29.9059 0.392453 29.9059 16.867 -88.0903 0.392453 -88.0903 29.5607 GPRESSAVG: 40291000 -22.7084 33.0483 -1.78442 30.9162 18.484 -85.9932 0.684634 -90.6781 30.7923 TIMING: 40291000 CPU: 15565.7, 0.00982426/step Wall: 15565.7, 0.00982426/step, 26.4955 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40291000 1860.3709 10494.6356 6879.7250 86.2476 -81492.6749 524.5049 0.0000 0.0000 24418.9659 -37228.2250 310.3194 -61647.1909 -37054.1271 309.5567 175.9649 190.1131 349350.0875 8.7662 8.8560 PRESSURE: 40291500 -192.286 -201.401 105.747 -201.401 -270.775 36.3542 105.747 36.3542 453.519 GPRESSURE: 40291500 -7.11194 -139.239 142.891 -172.636 -314.006 55.5591 21.4432 40.3082 348.273 PRESSAVG: 40291500 -38.4292 79.9777 -45.1162 79.9777 47.8202 -39.5488 -45.1162 -39.5488 -6.02647 GPRESSAVG: 40291500 -37.2665 79.4006 -46.0564 82.1276 47.0053 -41.571 -42.9367 -37.9797 -6.15102 TIMING: 40291500 CPU: 15570.6, 0.00973558/step Wall: 15570.6, 0.00973558/step, 26.255 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40291500 1929.6685 10410.2480 6865.8637 115.8325 -81578.7437 695.1166 0.0000 0.0000 24440.6312 -37121.3832 310.5947 -61562.0144 -36947.8334 309.7041 -3.1806 9.0520 349685.9907 1.1215 1.1959 PRESSURE: 40292000 137.037 -29.503 -61.084 -29.503 -210.229 -88.8696 -61.084 -88.8696 -621.659 GPRESSURE: 40292000 253.625 -94.5307 59.479 -136.03 -259.611 -85.9969 154.164 19.087 -638.416 PRESSAVG: 40292000 44.9538 45.3876 -13.6267 45.3876 56.6154 -1.02874 -13.6267 -1.02874 -10.5821 GPRESSAVG: 40292000 45.5995 46.1431 -12.6948 42.5538 56.9211 -2.23794 -13.8704 -1.40325 -10.2905 TIMING: 40292000 CPU: 15575.5, 0.0097224/step Wall: 15575.5, 0.0097224/step, 26.2181 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40292000 1863.0224 10494.1495 6901.9721 86.6783 -81819.7709 775.1980 0.0000 0.0000 24470.4268 -37228.3238 310.9734 -61698.7506 -37042.9365 309.8088 -231.6171 -214.8008 350357.8138 30.3290 30.7434 LDB: ============= START OF LOAD BALANCING ============== 15578.6 LDB: ============== END OF LOAD BALANCING =============== 15578.6 LDB: =============== DONE WITH MIGRATION ================ 15578.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15579 LDB: Largest compute 109 load 0.045504 is 13.8% of average load 0.330317 LDB: Average compute 0.012472 is 3.8% of average load 0.330317 LDB: TIME 15579 LOAD: AVG 0.330317 MAX 0.352734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15579 LOAD: AVG 0.330317 MAX 0.352734 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15579 LOAD: AVG 0.330317 MAX 0.348697 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15579 LDB: =============== DONE WITH MIGRATION ================ 15579 Info: useSync: 1 useProxySync: 0 PRESSURE: 40292500 -280.595 49.2579 252.637 49.2579 -233.323 168.93 252.637 168.93 73.5444 GPRESSURE: 40292500 -285.373 165.262 313.894 66.853 -76.0868 17.0888 122.462 58.9737 26.5943 PRESSAVG: 40292500 47.8931 0.794856 15.7283 0.794856 -37.1181 -13.4484 15.7283 -13.4484 -26.3739 GPRESSAVG: 40292500 48.1462 0.0323277 15.0714 1.03453 -39.5094 -12.8092 14.1098 -15.627 -27.0604 TIMING: 40292500 CPU: 15580.3, 0.00968817/step Wall: 15580.3, 0.00968817/step, 26.1244 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40292500 1918.7737 10384.9493 6884.1949 96.1485 -81442.9837 522.8458 0.0000 0.0000 24294.9285 -37341.1429 308.7431 -61636.0714 -37172.0309 309.7346 -146.7912 -111.6219 350612.9162 -5.1996 -6.1412 PRESSURE: 40293000 -438.547 233.433 344.899 233.433 -667.346 178.223 344.899 178.223 -268.668 GPRESSURE: 40293000 -334.885 226.841 325.675 279.707 -656.129 55.9858 134.625 95.6513 -341.657 PRESSAVG: 40293000 -25.9183 12.7785 11.398 12.7785 50.2294 -24.2056 11.398 -24.2056 -3.2088 GPRESSAVG: 40293000 -27.2821 12.3778 10.9903 13.1136 48.7894 -24.9031 11.8945 -24.335 -2.50135 TIMING: 40293000 CPU: 15585.2, 0.00972048/step Wall: 15585.2, 0.00972048/step, 26.2102 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40293000 1947.9701 10558.4909 6918.7054 91.1120 -81700.6666 684.0331 0.0000 0.0000 24322.3496 -37178.0055 309.0916 -61500.3551 -36999.8361 309.3021 -458.1871 -444.2236 351091.0937 7.0341 6.3353 PRESSURE: 40293500 -200.033 -251.71 82.3287 -251.71 -425.253 -58.5339 82.3287 -58.5339 -96.5395 GPRESSURE: 40293500 -173.247 -210.363 143.575 -83.3323 -384.115 -61.5508 235.328 -41.3929 -133.611 PRESSAVG: 40293500 37.8159 4.54465 26.8988 4.54465 49.9046 -10.0905 26.8988 -10.0905 -5.17316 GPRESSAVG: 40293500 40.5499 4.05454 28.0204 7.22072 50.1378 -10.4843 27.3908 -11.4734 -4.78602 TIMING: 40293500 CPU: 15590, 0.00976618/step Wall: 15590, 0.00976618/step, 26.3321 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40293500 1937.9590 10358.7573 6911.2228 99.5003 -81330.4072 334.7224 0.0000 0.0000 24357.0144 -37331.2311 309.5321 -61688.2454 -37154.7922 309.9490 -240.6084 -230.3242 349560.2261 27.5158 28.6339 LDB: ============= START OF LOAD BALANCING ============== 15594.2 LDB: ============== END OF LOAD BALANCING =============== 15594.2 LDB: =============== DONE WITH MIGRATION ================ 15594.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15594.6 LDB: Largest compute 2464 load 0.045432 is 13.8% of average load 0.330218 LDB: Average compute 0.012427 is 3.8% of average load 0.330218 LDB: TIME 15594.6 LOAD: AVG 0.330218 MAX 0.362221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15594.6 LOAD: AVG 0.330218 MAX 0.362221 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15594.6 LOAD: AVG 0.330218 MAX 0.348716 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15594.6 LDB: =============== DONE WITH MIGRATION ================ 15594.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40294000 -51.228 -258.466 145.813 -258.466 515.784 -324.927 145.813 -324.927 8.5894 GPRESSURE: 40294000 -1.53193 -224.902 50.3366 -277.343 487.177 -241.515 23.9741 -369.918 102.897 PRESSAVG: 40294000 -23.3618 4.52656 26.3833 4.52656 10.9718 -58.442 26.3833 -58.442 -11.1121 GPRESSAVG: 40294000 -24.5102 4.69203 25.6299 6.1265 10.2602 -57.728 27.4908 -58.1302 -10.5743 TIMING: 40294000 CPU: 15594.9, 0.00975547/step Wall: 15594.9, 0.00975547/step, 26.3018 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40294000 1859.4979 10363.9456 6874.0152 99.0571 -81437.8759 578.6919 0.0000 0.0000 24474.6990 -37187.9693 311.0277 -61662.6683 -37002.8528 309.8839 157.7151 196.1807 350290.0161 -7.8340 -8.2748 PRESSURE: 40294500 -776.029 -47.9957 318.415 -47.9957 474.396 -119.735 318.415 -119.735 296.515 GPRESSURE: 40294500 -621.733 -14.2551 342.868 53.5523 517.337 -128.111 373.432 -137.137 207.316 PRESSAVG: 40294500 14.6422 58.6162 20.2517 58.6162 40.7336 7.25748 20.2517 7.25748 -9.41875 GPRESSAVG: 40294500 15.2231 57.1225 21.484 59.0898 38.4033 5.55841 20.3859 5.05616 -7.34716 TIMING: 40294500 CPU: 15599.8, 0.00971806/step Wall: 15599.8, 0.00971806/step, 26.1996 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40294500 1884.6414 10366.2788 6919.7738 91.8731 -81139.1781 245.9993 0.0000 0.0000 24346.0659 -37284.5458 309.3930 -61630.6117 -37112.6503 309.1961 -1.7058 34.3069 349676.6409 15.3190 15.4264 PRESSURE: 40295000 -29.3302 -116.068 178.951 -116.068 370.902 294.181 178.951 294.181 389.541 GPRESSURE: 40295000 -146.314 -106.696 114.122 -148.987 343.664 258.989 140.056 336.06 597.875 PRESSAVG: 40295000 -5.21942 -2.84995 -35.1119 -2.84995 -29.74 -55.5582 -35.1119 -55.5582 26.5548 GPRESSAVG: 40295000 -5.69705 -3.73077 -35.4546 -2.72644 -31.445 -55.3765 -32.969 -54.0282 27.7833 TIMING: 40295000 CPU: 15604.7, 0.0097696/step Wall: 15604.7, 0.0097696/step, 26.3372 hours remaining, 3890.511719 MB of memory 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 1873.7502 10490.8322 6856.3896 98.3851 -81433.1471 665.5554 0.0000 0.0000 24453.6594 -36994.5752 310.7603 -61448.2346 -36819.0171 310.1487 243.7043 265.0750 351135.8299 -2.8016 -3.1196 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 ============== 15609.8 LDB: ============== END OF LOAD BALANCING =============== 15609.8 LDB: =============== DONE WITH MIGRATION ================ 15609.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15610.2 LDB: Largest compute 78 load 0.045426 is 13.7% of average load 0.330800 LDB: Average compute 0.012449 is 3.8% of average load 0.330800 LDB: TIME 15610.2 LOAD: AVG 0.3308 MAX 0.363612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15610.2 LOAD: AVG 0.3308 MAX 0.363612 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15610.2 LOAD: AVG 0.3308 MAX 0.349891 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15610.2 LDB: =============== DONE WITH MIGRATION ================ 15610.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40295500 -340.161 -21.2534 -274.497 -21.2534 -467.964 -56.2103 -274.497 -56.2103 -338.312 GPRESSURE: 40295500 -339.121 113.026 -206.293 83.367 -377.306 -261.672 -263.688 -33.4155 -399.423 PRESSAVG: 40295500 11.172 66.9268 -4.25719 66.9268 -32.2039 12.0016 -4.25719 12.0016 -2.20057 GPRESSAVG: 40295500 10.2867 65.2611 -1.72241 67.2906 -32.0781 12.3566 -4.01886 11.5809 -4.30868 TIMING: 40295500 CPU: 15609.6, 0.00991196/step Wall: 15609.6, 0.00991196/step, 26.7196 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40295500 1953.9774 10503.8747 6906.5409 89.6038 -80947.0953 241.4725 0.0000 0.0000 24286.8661 -36964.7600 308.6407 -61251.6261 -36783.4317 310.4239 -382.1459 -371.9502 352044.7620 -7.7441 -8.7000 PRESSURE: 40296000 231.392 -246.217 -400.277 -246.217 239.219 -254.307 -400.277 -254.307 403.083 GPRESSURE: 40296000 328.322 -248.852 -231.999 -294.039 252.402 -93.8822 -345.396 -269.469 313.541 PRESSAVG: 40296000 22.4329 29.0864 33.7115 29.0864 14.9695 1.71876 33.7115 1.71876 30.5501 GPRESSAVG: 40296000 22.0513 28.5803 32.8734 27.5699 13.7126 0.780891 35.0805 1.55754 32.4887 TIMING: 40296000 CPU: 15614.5, 0.00971195/step Wall: 15614.5, 0.00971195/step, 26.1791 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40296000 1881.3692 10446.3623 6911.1255 86.3958 -81439.1069 670.0591 0.0000 0.0000 24391.7523 -37052.0428 309.9736 -61443.7952 -36870.8125 310.8032 291.2312 298.0882 348951.0686 22.6508 22.7508 PRESSURE: 40296500 434.021 220.765 -89.2441 220.765 658.591 -253.547 -89.2441 -253.547 231.899 GPRESSURE: 40296500 345.027 178.915 -25.1327 43.9542 691.749 -122.028 -348.728 -73.8772 323.971 PRESSAVG: 40296500 1.99543 25.9794 -41.3703 25.9794 -4.89605 -15.9151 -41.3703 -15.9151 16.6635 GPRESSAVG: 40296500 3.37868 27.2132 -41.1532 26.5353 -5.39011 -16.0522 -42.0525 -14.4568 15.9119 TIMING: 40296500 CPU: 15619.3, 0.00971306/step Wall: 15619.3, 0.00971306/step, 26.1807 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40296500 1935.8676 10482.0368 6915.0396 84.7122 -81471.5668 664.4989 0.0000 0.0000 24507.6220 -36881.7897 311.4460 -61389.4117 -36706.1542 309.8423 441.5034 453.5824 350430.3379 4.5876 4.6335 LDB: ============= START OF LOAD BALANCING ============== 15625.4 LDB: ============== END OF LOAD BALANCING =============== 15625.4 LDB: =============== DONE WITH MIGRATION ================ 15625.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15625.8 LDB: Largest compute 109 load 0.045145 is 13.7% of average load 0.330252 LDB: Average compute 0.012443 is 3.8% of average load 0.330252 LDB: TIME 15625.8 LOAD: AVG 0.330252 MAX 0.355469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15625.8 LOAD: AVG 0.330252 MAX 0.355469 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15625.8 LOAD: AVG 0.330252 MAX 0.349462 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15625.8 LDB: =============== DONE WITH MIGRATION ================ 15625.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40297000 -505.681 298.791 -208.752 298.791 -84.0915 -149.326 -208.752 -149.326 -204.539 GPRESSURE: 40297000 -333.811 305.658 -65.3918 356.276 -208.56 -147.623 3.19175 -179.062 -200.425 PRESSAVG: 40297000 -13.7011 29.7417 39.6695 29.7417 -36.2719 21.4987 39.6695 21.4987 39.4839 GPRESSAVG: 40297000 -13.2513 29.7018 39.1714 27.7302 -36.994 23.3242 40.7243 20.2678 40.628 TIMING: 40297000 CPU: 15624.2, 0.0097845/step Wall: 15624.2, 0.0097845/step, 26.372 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40297000 1866.1447 10427.7508 6853.2783 85.7054 -81311.6517 622.6753 0.0000 0.0000 24523.0304 -36933.0669 311.6419 -61456.0973 -36755.6305 312.2117 -264.7705 -247.5986 350328.6817 -3.4964 -3.2058 PRESSURE: 40297500 -366.112 333.015 119.956 333.015 494.868 -213.321 119.956 -213.321 -35.0632 GPRESSURE: 40297500 -278.14 491.778 15.121 169.611 282.537 -147.755 60.5392 -95.1494 95.1803 PRESSAVG: 40297500 32.1574 67.9352 -26.3332 67.9352 -22.3967 -34.5422 -26.3332 -34.5422 0.860944 GPRESSAVG: 40297500 29.5596 66.5952 -28.3302 68.0538 -20.7713 -34.6363 -28.298 -34.5525 2.18386 TIMING: 40297500 CPU: 15629.1, 0.00970442/step Wall: 15629.1, 0.00970442/step, 26.1548 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40297500 1924.8545 10466.4528 6882.2079 94.5749 -81784.4267 678.8399 0.0000 0.0000 24508.4727 -37229.0239 311.4569 -61737.4966 -37045.4212 309.6660 31.2308 33.1923 350326.4475 3.5405 3.6574 PRESSURE: 40298000 62.1173 -98.4073 355.28 -98.4073 445.729 -233.05 355.28 -233.05 391.625 GPRESSURE: 40298000 161.135 83.8831 337.343 129.253 360.574 -269.138 406.717 -220.855 486.373 PRESSAVG: 40298000 0.542157 62.4632 66.4118 62.4632 -29.6591 -15.2829 66.4118 -15.2829 -23.1701 GPRESSAVG: 40298000 1.69802 61.0534 66.947 63.8053 -30.1936 -17.4499 68.1832 -14.2255 -22.7976 TIMING: 40298000 CPU: 15634, 0.00975456/step Wall: 15634, 0.00975456/step, 26.2885 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40298000 1928.8820 10387.9296 6907.0521 96.5153 -81787.2067 978.6633 0.0000 0.0000 24409.4846 -37078.6799 310.1989 -61488.1645 -36902.3186 310.4085 299.8238 336.0276 350474.8032 -17.4290 -17.0977 PRESSURE: 40298500 -304.309 595.604 130.928 595.604 -85.4375 499.808 130.928 499.808 118.712 GPRESSURE: 40298500 -63.4475 490.697 111.939 557.586 -272.197 480.501 303.648 449.84 142.682 PRESSAVG: 40298500 -19.2172 33.0078 22.4549 33.0078 29.5103 -13.9633 22.4549 -13.9633 -5.26424 GPRESSAVG: 40298500 -19.845 31.8947 24.5855 31.3001 29.3837 -11.505 20.7608 -14.0206 -5.20132 TIMING: 40298500 CPU: 15638.8, 0.00972801/step Wall: 15638.8, 0.00972801/step, 26.2156 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40298500 1856.1385 10461.0612 6899.8299 91.4467 -81476.7313 639.5523 0.0000 0.0000 24281.7222 -37246.9805 308.5753 -61528.7027 -37073.1958 309.5997 -90.3449 -64.3208 350948.1103 1.6763 1.4458 LDB: ============= START OF LOAD BALANCING ============== 15641 LDB: ============== END OF LOAD BALANCING =============== 15641 LDB: =============== DONE WITH MIGRATION ================ 15641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15641.4 LDB: Largest compute 109 load 0.040915 is 12.4% of average load 0.329624 LDB: Average compute 0.012427 is 3.8% of average load 0.329624 LDB: TIME 15641.4 LOAD: AVG 0.329624 MAX 0.354081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3890.51 MB LDB: TIME 15641.4 LOAD: AVG 0.329624 MAX 0.354081 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: TIME 15641.4 LOAD: AVG 0.329624 MAX 0.348277 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3890.51 MB LDB: ============== END OF LOAD BALANCING =============== 15641.4 LDB: =============== DONE WITH MIGRATION ================ 15641.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40299000 -0.0833044 359.888 -84.0725 359.888 246.128 27.829 -84.0725 27.829 -95.0424 GPRESSURE: 40299000 22.7543 365.593 -95.3576 386.656 332.909 31.4276 -111.126 115.733 -102.777 PRESSAVG: 40299000 52.5869 52.2983 58.297 52.2983 -0.325427 -8.71364 58.297 -8.71364 11.99 GPRESSAVG: 40299000 52.8479 51.4088 55.1789 52.0596 -0.52102 -10.0841 57.8187 -9.29951 11.32 TIMING: 40299000 CPU: 15643.7, 0.00968743/step Wall: 15643.7, 0.00968743/step, 26.1049 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40299000 1938.1751 10583.1349 6917.7049 88.0904 -81725.1200 827.5750 0.0000 0.0000 24244.7413 -37125.6985 308.1053 -61370.4399 -36961.4251 309.7448 50.3343 84.2951 351085.8296 21.4172 21.2156 PRESSURE: 40299500 360.636 -120.269 -38.1788 -120.269 270.904 -124.01 -38.1788 -124.01 98.108 GPRESSURE: 40299500 490.206 -112.442 -93.9381 -105.971 217.687 -117.332 30.5419 -208.945 42.8277 PRESSAVG: 40299500 5.29438 74.7851 8.14563 74.7851 35.0204 50.6187 8.14563 50.6187 -2.7243 GPRESSAVG: 40299500 6.33189 74.2279 7.5853 74.4769 37.8544 51.5171 8.50545 50.6491 -2.58544 TIMING: 40299500 CPU: 15648.5, 0.00970528/step Wall: 15648.5, 0.00970528/step, 26.1517 hours remaining, 3890.511719 MB of memory in use. ENERGY: 40299500 1919.7271 10493.6892 6916.0763 82.6938 -81425.7788 629.1741 0.0000 0.0000 24217.9335 -37166.4849 307.7647 -61384.4184 -36986.6308 309.1413 243.2162 250.2404 348535.5461 12.5302 13.8669 PRESSURE: 40300000 492.1 -0.785777 87.3064 -0.785777 209.627 -45.3472 87.3064 -45.3472 159.494 GPRESSURE: 40300000 548.952 65.0831 -60.2549 91.8978 168.602 -163.255 10.8454 101.178 153.41 PRESSAVG: 40300000 -36.9063 25.8118 33.6411 25.8118 21.2564 -26.7645 33.6411 -26.7645 -3.95483 GPRESSAVG: 40300000 -36.4848 24.8466 34.4309 25.3683 20.7807 -25.4895 34.5266 -28.3616 -3.16822 TIMING: 40300000 CPU: 15653.4, 0.00974991/step Wall: 15653.4, 0.00974991/step, 26.2706 hours remaining, 3896.511719 MB of memory 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 1954.1885 10311.2939 6909.0473 90.9105 -81446.2939 719.9399 0.0000 0.0000 24326.9081 -37134.0057 309.1495 -61460.9137 -36965.1991 309.8827 287.0735 290.3212 349570.2190 -6.5349 -6.2908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40300000 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 LDB: ============= START OF LOAD BALANCING ============== 15656.6 LDB: ============== END OF LOAD BALANCING =============== 15656.6 LDB: =============== DONE WITH MIGRATION ================ 15656.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15657 LDB: Largest compute 2464 load 0.043089 is 13.1% of average load 0.329428 LDB: Average compute 0.012480 is 3.8% of average load 0.329428 LDB: TIME 15657 LOAD: AVG 0.329428 MAX 0.354898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15657 LOAD: AVG 0.329428 MAX 0.354898 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15657 LOAD: AVG 0.329428 MAX 0.348369 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15657 LDB: =============== DONE WITH MIGRATION ================ 15657 Info: useSync: 1 useProxySync: 0 PRESSURE: 40300500 -237.088 61.2851 -92.2007 61.2851 185.39 -25.9561 -92.2007 -25.9561 16.8953 GPRESSURE: 40300500 -335.974 159.723 -50.05 -19.4755 267.318 -86.2578 27.1208 -37.3047 88.5816 PRESSAVG: 40300500 -49.6253 65.576 -35.0938 65.576 3.11619 49.4396 -35.0938 49.4396 18.1985 GPRESSAVG: 40300500 -49.5692 67.0226 -36.0856 65.4127 3.73842 50.2374 -34.8503 49.6315 16.4793 TIMING: 40300500 CPU: 15658.3, 0.00978138/step Wall: 15658.3, 0.00978138/step, 26.354 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40300500 1883.4475 10491.8903 6975.3615 90.3349 -81419.1656 559.0141 0.0000 0.0000 24611.8751 -36807.2423 312.7709 -61419.1174 -36642.2262 310.2937 -11.6008 6.6420 350181.9295 -9.4369 -9.7838 PRESSURE: 40301000 552.512 -89.5185 31.1622 -89.5185 856.297 108.954 31.1622 108.954 120.127 GPRESSURE: 40301000 569.921 -172.113 171.965 -111.336 842.517 23.8751 145.011 143.472 156.783 PRESSAVG: 40301000 5.79253 25.0876 -10.806 25.0876 18.6057 46.3751 -10.806 46.3751 -3.13182 GPRESSAVG: 40301000 6.15061 22.3731 -9.11298 25.3104 17.8835 44.8241 -12.0046 46.3267 -4.49122 TIMING: 40301000 CPU: 15663.2, 0.00974461/step Wall: 15663.2, 0.00974461/step, 26.2536 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40301000 1958.3930 10577.7449 6939.3891 95.1681 -81477.5710 690.3048 0.0000 0.0000 24303.0985 -36913.4726 308.8469 -61216.5711 -36742.3187 311.6391 509.6455 523.0737 347494.9310 7.0888 6.5143 PRESSURE: 40301500 -187.897 -114.772 -109.76 -114.772 -194.358 85.9805 -109.76 85.9805 -111.529 GPRESSURE: 40301500 -260.537 -112.384 -213.65 -49.1524 -117.872 -21.4991 25.9059 159.027 9.63971 PRESSAVG: 40301500 -31.2138 33.1312 36.7222 33.1312 7.516 22.2734 36.7222 22.2734 -6.92031 GPRESSAVG: 40301500 -30.7196 33.445 37.0543 32.7298 8.90505 22.2821 38.4716 21.1652 -7.5111 TIMING: 40301500 CPU: 15668, 0.00973997/step Wall: 15668, 0.00973998/step, 26.2398 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40301500 1930.2656 10425.7722 6888.4938 95.4744 -81315.0370 524.6460 0.0000 0.0000 24471.7787 -36978.6064 310.9905 -61450.3850 -36800.8602 311.3849 -164.5948 -122.9231 350929.9262 -10.2060 -9.7752 LDB: ============= START OF LOAD BALANCING ============== 15672.2 LDB: ============== END OF LOAD BALANCING =============== 15672.2 LDB: =============== DONE WITH MIGRATION ================ 15672.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15672.5 LDB: Largest compute 2515 load 0.042832 is 13.0% of average load 0.330517 LDB: Average compute 0.012475 is 3.8% of average load 0.330517 LDB: TIME 15672.6 LOAD: AVG 0.330517 MAX 0.369078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15672.6 LOAD: AVG 0.330517 MAX 0.369078 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15672.6 LOAD: AVG 0.330517 MAX 0.350173 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15672.6 LDB: =============== DONE WITH MIGRATION ================ 15672.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40302000 -141.94 108.566 25.6118 108.566 -165.004 -179.165 25.6118 -179.165 -69.673 GPRESSURE: 40302000 -81.7568 -27.9871 -32.3924 248.774 -184.067 -15.859 29.9546 -41.8963 -39.9182 PRESSAVG: 40302000 -29.1434 7.8073 -19.5723 7.8073 82.3055 5.91157 -19.5723 5.91157 9.5498 GPRESSAVG: 40302000 -30.0541 7.73948 -18.3528 6.10735 83.4687 5.42429 -20.4828 6.8671 11.458 TIMING: 40302000 CPU: 15672.9, 0.00974556/step Wall: 15672.9, 0.00974556/step, 26.2535 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40302000 1931.2832 10353.8805 6849.9519 86.8640 -81222.0787 567.5209 0.0000 0.0000 24352.2369 -37080.3412 309.4714 -61432.5781 -36906.2485 310.4858 -125.5392 -101.9141 350646.7554 20.9040 21.6242 PRESSURE: 40302500 311.822 187.624 -191.329 187.624 -81.4767 -28.7651 -191.329 -28.7651 3.97963 GPRESSURE: 40302500 190.133 185.405 -75.0319 245.545 -85.7819 -101.953 -177.089 6.33586 77.8216 PRESSAVG: 40302500 -52.2983 92.0283 -43.5074 92.0283 21.7291 -39.2317 -43.5074 -39.2317 -2.74198 GPRESSAVG: 40302500 -51.3774 93.5335 -42.2756 92.5393 22.0998 -39.0836 -40.373 -37.6198 -4.52154 TIMING: 40302500 CPU: 15677.8, 0.00974297/step Wall: 15677.8, 0.00974297/step, 26.2451 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40302500 1924.8163 10582.8881 6886.9669 83.1719 -81490.6271 677.9991 0.0000 0.0000 24359.2205 -36975.5644 309.5601 -61334.7849 -36794.5394 310.6898 78.1084 60.7244 349650.1923 -11.1037 -11.2664 PRESSURE: 40303000 -387.41 -73.7711 -103.252 -73.7711 -206.453 120.304 -103.252 120.304 -271.328 GPRESSURE: 40303000 -421.111 -95.4524 -15.5484 -115.354 -37.9142 76.6754 11.5631 167.365 -325.869 PRESSAVG: 40303000 -29.0201 38.0394 -27.223 38.0394 49.8017 -41.5589 -27.223 -41.5589 -12.7747 GPRESSAVG: 40303000 -27.8744 36.5325 -26.5295 39.5096 48.472 -41.9181 -28.8778 -43.0568 -13.0373 TIMING: 40303000 CPU: 15682.6, 0.00974469/step Wall: 15682.6, 0.00974469/step, 26.2484 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40303000 1910.2348 10478.4035 6861.4170 85.8494 -81138.9781 373.0351 0.0000 0.0000 24500.9050 -36929.1331 311.3607 -61430.0381 -36740.1355 310.7766 -288.3970 -261.6316 350244.0224 2.6690 2.5201 LDB: ============= START OF LOAD BALANCING ============== 15687.8 LDB: ============== END OF LOAD BALANCING =============== 15687.8 LDB: =============== DONE WITH MIGRATION ================ 15687.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15688.1 LDB: Largest compute 2553 load 0.045237 is 13.7% of average load 0.329755 LDB: Average compute 0.012458 is 3.8% of average load 0.329755 LDB: TIME 15688.2 LOAD: AVG 0.329755 MAX 0.355485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15688.2 LOAD: AVG 0.329755 MAX 0.355485 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15688.2 LOAD: AVG 0.329755 MAX 0.349058 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15688.2 LDB: =============== DONE WITH MIGRATION ================ 15688.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40303500 -397.172 255.183 -122.846 255.183 -811.281 178.131 -122.846 178.131 263.354 GPRESSURE: 40303500 -343.264 203.31 -113.008 209.345 -776.922 176.65 -119.058 90.8069 289.332 PRESSAVG: 40303500 -41.0511 79.0043 1.4655 79.0043 16.6779 17.5641 1.4655 17.5641 -2.63922 GPRESSAVG: 40303500 -40.106 79.3988 -0.0569956 79.5238 15.1059 17.6343 0.636208 17.3773 -0.882882 TIMING: 40303500 CPU: 15687.5, 0.00978209/step Wall: 15687.5, 0.00978209/step, 26.3478 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40303500 1917.1430 10554.2905 6845.3824 91.1081 -81175.3198 553.2921 0.0000 0.0000 24198.7482 -37015.3555 307.5208 -61214.1037 -36851.1167 310.3513 -315.0333 -276.9514 350249.9685 -9.0041 -8.6276 PRESSURE: 40304000 -49.1837 230.271 -45.941 230.271 170.885 61.9215 -45.941 61.9215 -691.699 GPRESSURE: 40304000 -111.741 320.528 76.2787 211.737 139.282 44.2756 -142.135 -111.853 -482.431 PRESSAVG: 40304000 15.481 150.314 -14.3323 150.314 32.7864 6.71032 -14.3323 6.71032 29.6763 GPRESSAVG: 40304000 16.9733 150.585 -12.0345 147.464 32.3861 7.41726 -14.0941 5.08518 27.4011 TIMING: 40304000 CPU: 15692.4, 0.00975415/step Wall: 15692.4, 0.00975415/step, 26.2712 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40304000 1935.5376 10418.4539 6845.3251 79.1040 -81348.9305 610.1476 0.0000 0.0000 24513.0761 -36947.2862 311.5154 -61460.3622 -36773.1316 310.3968 -189.9993 -151.6301 349501.9087 25.9813 25.5868 PRESSURE: 40304500 -433.957 243.869 -316.876 243.869 -863.843 -298.542 -316.876 -298.542 387.193 GPRESSURE: 40304500 -352.734 208.368 -273.5 199.244 -694.237 -333.017 -275.384 -288.881 212.63 PRESSAVG: 40304500 16.0514 13.8743 -24.6468 13.8743 -36.7293 -97.1958 -24.6468 -97.1958 -7.15598 GPRESSAVG: 40304500 16.6137 11.1736 -22.9095 14.4575 -34.9817 -100.527 -23.4469 -95.8955 -7.32106 TIMING: 40304500 CPU: 15697.3, 0.00972157/step Wall: 15697.3, 0.00972157/step, 26.1821 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40304500 1916.8069 10443.0514 6843.2064 100.7076 -81408.3035 589.2669 0.0000 0.0000 24433.4250 -37081.8393 310.5031 -61515.2643 -36902.9726 310.5835 -303.5356 -278.1138 349813.3662 -9.2780 -8.5630 LDB: ============= START OF LOAD BALANCING ============== 15703.4 LDB: ============== END OF LOAD BALANCING =============== 15703.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15703.4 LDB: ============= START OF LOAD BALANCING ============== 15703.8 LDB: Largest compute 78 load 0.042331 is 12.8% of average load 0.331983 LDB: Average compute 0.012487 is 3.8% of average load 0.331983 LDB: TIME 15703.8 LOAD: AVG 0.331983 MAX 0.358588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15703.8 LOAD: AVG 0.331983 MAX 0.358588 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15703.8 LOAD: AVG 0.331983 MAX 0.350428 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15703.8 LDB: =============== DONE WITH MIGRATION ================ 15703.8 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 PRESSURE: 40305000 -87.2791 35.4067 53.8624 35.4067 -434.518 209.713 53.8624 209.713 176.696 GPRESSURE: 40305000 9.81516 -28.6282 84.248 64.2941 -287.09 38.423 6.34802 111.41 79.5856 PRESSAVG: 40305000 11.6074 23.6258 -0.661948 23.6258 -0.0246291 -10.6062 -0.661948 -10.6062 3.85313 GPRESSAVG: 40305000 10.6058 24.205 0.310063 26.2748 1.46667 -9.1522 0.409023 -11.6916 3.93338 TIMING: 40305000 CPU: 15702.2, 0.00987505/step Wall: 15702.2, 0.00987505/step, 26.5941 hours remaining, 3896.511719 MB of memory 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 1922.1702 10376.6771 6907.7458 90.6845 -81439.8371 590.3584 0.0000 0.0000 24605.4308 -36946.7703 312.6890 -61552.2012 -36759.9657 311.0561 -115.0337 -65.8965 349475.2839 5.1453 5.3353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40305000 WRITING VELOCITIES TO RESTART FILE AT STEP 40305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40305500 -401.678 162.471 24.2 162.471 268.385 -0.920513 24.2 -0.920513 -599.244 GPRESSURE: 40305500 -294.935 -118.961 -87.9696 270.497 129.49 -37.5904 -21.929 -72.4434 -561.027 PRESSAVG: 40305500 38.9548 56.5288 -87.2774 56.5288 6.09545 -14.2173 -87.2774 -14.2173 -5.12157 GPRESSAVG: 40305500 40.1446 56.381 -87.3283 57.158 4.85998 -14.2771 -86.5728 -12.3658 -5.6594 TIMING: 40305500 CPU: 15707.1, 0.00972516/step Wall: 15707.1, 0.00972516/step, 26.189 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40305500 1917.3478 10546.9521 6856.2977 86.3286 -81763.8574 773.9844 0.0000 0.0000 24689.1015 -36893.8453 313.7523 -61582.9468 -36716.7109 310.9620 -244.1789 -242.1572 349627.5145 13.3096 13.1151 PRESSURE: 40306000 167.596 1.14069 212.748 1.14069 429.087 -121.867 212.748 -121.867 366.124 GPRESSURE: 40306000 82.4388 39.6523 217.769 65.554 605.904 32.7549 88.5611 -361.229 320.864 PRESSAVG: 40306000 7.97286 16.0967 -60.0585 16.0967 10.6453 -64.7384 -60.0585 -64.7384 -2.98909 GPRESSAVG: 40306000 7.89971 14.4194 -58.8627 18.7871 10.2994 -64.725 -60.8759 -67.3585 -4.48065 TIMING: 40306000 CPU: 15711.9, 0.00968471/step Wall: 15711.9, 0.00968471/step, 26.0788 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40306000 1931.0237 10456.9312 6892.1914 93.1970 -81579.4870 776.0265 0.0000 0.0000 24297.5179 -37132.5995 308.7760 -61430.1173 -36960.7913 310.7523 320.9356 336.4025 350152.1364 5.2097 4.5728 PRESSURE: 40306500 -341.886 16.8959 -214.508 16.8959 -108.362 -34.3234 -214.508 -34.3234 -375.683 GPRESSURE: 40306500 -202.499 33.8252 -302.128 104.348 -198.751 -116.363 -216.234 60.6549 -331.815 PRESSAVG: 40306500 68.2681 48.7348 36.0568 48.7348 -39.3514 -10.7182 36.0568 -10.7182 2.47402 GPRESSAVG: 40306500 69.4847 49.8004 36.8028 49.0955 -39.1241 -12.7312 36.7387 -9.0668 1.96381 TIMING: 40306500 CPU: 15716.8, 0.00969768/step Wall: 15716.8, 0.00969768/step, 26.1124 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40306500 1900.2955 10344.3576 6871.5310 84.8752 -81254.1233 596.9803 0.0000 0.0000 24489.3438 -36966.7399 311.2138 -61456.0837 -36789.9461 310.1260 -275.3105 -244.3545 350054.0014 10.4635 10.7748 LDB: ============= START OF LOAD BALANCING ============== 15718.9 LDB: ============== END OF LOAD BALANCING =============== 15718.9 LDB: =============== DONE WITH MIGRATION ================ 15718.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15719.3 LDB: Largest compute 78 load 0.044337 is 13.4% of average load 0.329977 LDB: Average compute 0.012472 is 3.8% of average load 0.329977 LDB: TIME 15719.3 LOAD: AVG 0.329977 MAX 0.360677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15719.3 LOAD: AVG 0.329977 MAX 0.360677 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15719.3 LOAD: AVG 0.329977 MAX 0.348935 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15719.3 LDB: =============== DONE WITH MIGRATION ================ 15719.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40307000 -514.333 -110.605 -223.439 -110.605 -408.438 -106.034 -223.439 -106.034 -126.769 GPRESSURE: 40307000 -483.09 -250.596 -248.519 -156.412 -255.316 -96.4891 -295.155 64.8284 -173.839 PRESSAVG: 40307000 58.1148 29.9779 -44.3526 29.9779 -29.8136 -28.6156 -44.3526 -28.6156 1.95319 GPRESSAVG: 40307000 59.066 29.2712 -42.8982 29.5124 -30.3024 -29.5078 -43.8424 -27.4312 3.01359 TIMING: 40307000 CPU: 15721.6, 0.00973455/step Wall: 15721.6, 0.00973455/step, 26.2103 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40307000 1898.5127 10386.8917 6863.5270 97.0875 -81175.1751 446.7818 0.0000 0.0000 24506.4007 -36975.9737 311.4305 -61482.3744 -36799.1467 310.1198 -349.8466 -304.0820 349208.0613 10.0848 10.5924 PRESSURE: 40307500 30.3359 -105.876 -48.6523 -105.876 160.405 -315.75 -48.6523 -315.75 172.259 GPRESSURE: 40307500 -50.0275 -258.622 -84.6289 -209.996 338.809 -204.374 -154.349 -383.824 233.445 PRESSAVG: 40307500 -13.0327 0.167481 -44.8856 0.167481 -7.34944 -62.0075 -44.8856 -62.0075 17.1698 GPRESSAVG: 40307500 -14.1434 -0.481497 -44.519 -0.141501 -7.41783 -60.6455 -45.6575 -61.7574 17.3608 TIMING: 40307500 CPU: 15726.5, 0.00969152/step Wall: 15726.5, 0.00969152/step, 26.0931 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40307500 1882.4099 10293.1933 6883.8445 93.5810 -81347.8307 715.9159 0.0000 0.0000 24531.7928 -36947.0933 311.7532 -61478.8861 -36762.5006 310.7530 121.0000 174.0754 350397.7621 -1.0708 -1.4002 PRESSURE: 40308000 -214.272 196.037 -130.718 196.037 -81.3868 607.608 -130.718 607.608 -42.5977 GPRESSURE: 40308000 -208.162 202.373 -106.153 273.567 -101.209 553.163 -138.683 708.091 56.8911 PRESSAVG: 40308000 10.2992 57.8352 -7.70415 57.8352 10.6182 43.7373 -7.70415 43.7373 43.2338 GPRESSAVG: 40308000 10.0051 56.5514 -9.15765 59.5942 10.2407 46.0045 -9.17665 42.7881 43.0499 TIMING: 40308000 CPU: 15731.3, 0.00971662/step Wall: 15731.3, 0.00971662/step, 26.1593 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40308000 1919.7797 10380.2182 6893.2654 99.3094 -81282.2442 614.9719 0.0000 0.0000 24373.2051 -37001.4946 309.7379 -61374.6996 -36824.8174 310.3407 -112.7520 -84.1599 349837.7164 21.3837 21.0986 LDB: ============= START OF LOAD BALANCING ============== 15734.5 LDB: ============== END OF LOAD BALANCING =============== 15734.5 LDB: =============== DONE WITH MIGRATION ================ 15734.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15734.9 LDB: Largest compute 78 load 0.042144 is 12.7% of average load 0.332635 LDB: Average compute 0.012490 is 3.8% of average load 0.332635 LDB: TIME 15734.9 LOAD: AVG 0.332635 MAX 0.368175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15734.9 LOAD: AVG 0.332635 MAX 0.368175 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15734.9 LOAD: AVG 0.332635 MAX 0.352224 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15734.9 LDB: =============== DONE WITH MIGRATION ================ 15734.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40308500 139.568 39.0713 365.942 39.0713 -227.66 -68.4485 365.942 -68.4485 288.096 GPRESSURE: 40308500 55.4821 131.824 425.429 9.11386 -145.82 -181.376 80.8986 -74.1343 362.333 PRESSAVG: 40308500 -2.72076 58.5033 -63.6019 58.5033 28.3542 27.6075 -63.6019 27.6075 5.88626 GPRESSAVG: 40308500 -2.91591 61.3567 -64.6661 58.1786 26.6408 26.0225 -63.8733 27.1621 6.00003 TIMING: 40308500 CPU: 15736.2, 0.00974961/step Wall: 15736.2, 0.00974961/step, 26.2468 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40308500 1880.3303 10393.7730 6901.0185 92.0152 -81411.8831 645.5149 0.0000 0.0000 24204.0160 -37295.2152 307.5878 -61499.2312 -37119.2848 309.8605 66.6679 90.6652 349472.7969 10.5066 9.9083 PRESSURE: 40309000 -529.553 -247.615 86.7239 -247.615 -30.9027 -96.2618 86.7239 -96.2618 -316.632 GPRESSURE: 40309000 -649.015 -147.381 49.316 -168.275 23.8917 10.2676 51.5229 -143.094 -228.026 PRESSAVG: 40309000 -29.9693 51.6498 0.240709 51.6498 41.8041 -22.9571 0.240709 -22.9571 49.9194 GPRESSAVG: 40309000 -28.8949 50.1337 -0.533031 51.1501 42.4271 -23.7671 -2.15852 -22.9018 48.9596 TIMING: 40309000 CPU: 15741.1, 0.00968557/step Wall: 15741.1, 0.00968557/step, 26.073 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40309000 1894.0403 10369.1893 6879.7459 89.6305 -81211.0017 400.0935 0.0000 0.0000 24240.0889 -37338.2134 308.0462 -61578.3023 -37159.0537 309.7125 -292.3625 -284.3830 349614.7067 20.5847 20.8306 PRESSURE: 40309500 360.687 -333.127 -26.4489 -333.127 560.193 -102.34 -26.4489 -102.34 -326.743 GPRESSURE: 40309500 385.578 -243.829 -122.216 -289.246 626.849 -95.7199 -9.9301 -105.253 -320.319 PRESSAVG: 40309500 -15.7498 41.3354 -62.446 41.3354 61.0655 -44.9852 -62.446 -44.9852 32.1472 GPRESSAVG: 40309500 -13.3251 42.4147 -61.3639 38.9185 59.6679 -43.2985 -60.6646 -45.2817 31.3499 TIMING: 40309500 CPU: 15745.9, 0.00965354/step Wall: 15745.9, 0.00965354/step, 25.9854 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40309500 1907.3006 10437.4803 6902.8697 84.8675 -81220.5979 500.9164 0.0000 0.0000 24528.5624 -36858.6010 311.7122 -61387.1634 -36682.6071 310.3409 198.0453 230.7028 348480.9650 25.8209 25.8976 LDB: ============= START OF LOAD BALANCING ============== 15750 LDB: ============== END OF LOAD BALANCING =============== 15750 LDB: =============== DONE WITH MIGRATION ================ 15750 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15750.4 LDB: Largest compute 78 load 0.043982 is 13.3% of average load 0.331654 LDB: Average compute 0.012479 is 3.8% of average load 0.331654 LDB: TIME 15750.4 LOAD: AVG 0.331654 MAX 0.359592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15750.4 LOAD: AVG 0.331654 MAX 0.359592 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15750.4 LOAD: AVG 0.331654 MAX 0.351358 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15750.4 LDB: =============== DONE WITH MIGRATION ================ 15750.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40310000 -273.878 -216.145 -61.1371 -216.145 121.292 4.37862 -61.1371 4.37862 559.249 GPRESSURE: 40310000 -147.257 -214.043 15.8433 -172.307 84.5022 21.1683 98.4196 23.718 525.981 PRESSAVG: 40310000 12.3339 86.0861 -24.5045 86.0861 -13.7135 29.9339 -24.5045 29.9339 -2.35412 GPRESSAVG: 40310000 11.7239 84.76 -23.186 89.1586 -13.5739 28.5916 -22.664 30.5901 -2.79662 TIMING: 40310000 CPU: 15750.8, 0.00976122/step Wall: 15750.8, 0.00976123/step, 26.274 hours remaining, 3896.511719 MB of memory 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 1903.2647 10342.1373 6866.9135 75.4134 -81525.8561 662.1282 0.0000 0.0000 24446.1530 -37229.8460 310.6649 -61675.9990 -37061.6753 309.6688 135.5540 154.4086 349646.7718 -1.2446 -1.5489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40310000 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: 40310500 -124.902 311.832 -94.1194 311.832 -294.205 30.6691 -94.1194 30.6691 608.168 GPRESSURE: 40310500 -25.0697 328.886 -85.266 409.42 -376.845 -84.94 190.737 -42.0407 651.119 PRESSAVG: 40310500 -52.3097 81.1351 -2.0567 81.1351 -15.3445 -38.4449 -2.0567 -38.4449 -29.7933 GPRESSAVG: 40310500 -54.3516 83.3926 -1.85786 81.0169 -17.3381 -38.1427 -1.60266 -38.3438 -29.1129 TIMING: 40310500 CPU: 15755.7, 0.00989161/step Wall: 15755.7, 0.00989161/step, 26.6235 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40310500 1936.7792 10431.9055 6878.0850 96.4195 -81458.0469 507.2733 0.0000 0.0000 24346.9475 -37260.6369 309.4042 -61607.5844 -37077.7273 308.9902 63.0202 83.0679 348729.3339 -32.4825 -33.6009 PRESSURE: 40311000 -264.729 112.465 -164.891 112.465 -39.43 66.1312 -164.891 66.1312 -230.226 GPRESSURE: 40311000 -109.377 108.824 -102.537 145.924 -107.937 -70.2175 -47.9314 49.0307 -290.198 PRESSAVG: 40311000 58.3365 59.1322 -31.3684 59.1322 -40.9726 10.4816 -31.3684 10.4816 21.5788 GPRESSAVG: 40311000 57.9886 61.1524 -32.686 55.4154 -42.5347 10.0276 -32.4169 7.5955 22.4852 TIMING: 40311000 CPU: 15760.6, 0.00976675/step Wall: 15760.6, 0.00976675/step, 26.2861 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40311000 1882.7336 10350.0170 6869.9252 82.0314 -81392.0830 427.8695 0.0000 0.0000 24357.6678 -37421.8384 309.5404 -61779.5063 -37229.1367 309.4617 -178.1285 -169.1703 349036.9598 12.9809 12.6464 LDB: ============= START OF LOAD BALANCING ============== 15765.7 LDB: ============== END OF LOAD BALANCING =============== 15765.7 LDB: =============== DONE WITH MIGRATION ================ 15765.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15766.1 LDB: Largest compute 78 load 0.042351 is 12.8% of average load 0.331014 LDB: Average compute 0.012481 is 3.8% of average load 0.331014 LDB: TIME 15766.1 LOAD: AVG 0.331014 MAX 0.367491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15766.1 LOAD: AVG 0.331014 MAX 0.367491 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15766.1 LOAD: AVG 0.331014 MAX 0.350686 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15766.1 LDB: =============== DONE WITH MIGRATION ================ 15766.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40311500 -114.567 -57.0929 -27.2632 -57.0929 288.857 -172.335 -27.2632 -172.335 -167.299 GPRESSURE: 40311500 -193.01 -194.617 -118.524 33.184 395.182 -105.143 -115.687 -179.107 -99.2959 PRESSAVG: 40311500 -64.2192 32.5087 -49.8259 32.5087 36.658 -24.7255 -49.8259 -24.7255 -14.6088 GPRESSAVG: 40311500 -64.3871 30.9333 -50.2662 36.1247 36.9732 -24.6635 -49.8629 -23.7124 -13.4648 TIMING: 40311500 CPU: 15765.5, 0.00982081/step Wall: 15765.5, 0.00982081/step, 26.4303 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40311500 1929.8599 10482.6186 6869.2115 97.5038 -81685.3534 728.5247 0.0000 0.0000 24491.5118 -37086.1232 311.2413 -61577.6349 -36908.2630 310.4320 2.3304 34.2921 349673.5641 -14.0566 -13.6262 PRESSURE: 40312000 -594.772 -1.11784 -32.9242 -1.11784 97.1572 -218.427 -32.9242 -218.427 -162.052 GPRESSURE: 40312000 -411.279 29.9234 -29.336 -129.308 -50.7472 -200.694 33.9154 -59.9602 -181 PRESSAVG: 40312000 -93.8993 115.27 -55.556 115.27 54.8361 26.1727 -55.556 26.1727 -4.43465 GPRESSAVG: 40312000 -93.9318 116.482 -57.2802 113.869 53.4715 24.7446 -55.7577 26.9282 -4.00437 TIMING: 40312000 CPU: 15770.3, 0.00965437/step Wall: 15770.3, 0.00965437/step, 25.981 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40312000 1904.0760 10410.4716 6880.6300 95.7489 -81324.4962 498.6888 0.0000 0.0000 24317.0139 -37217.8670 309.0238 -61534.8809 -37046.7439 309.8011 -219.8888 -214.3420 350268.7047 -14.4993 -14.8216 PRESSURE: 40312500 411.65 75.6551 -195.944 75.6551 -226.958 -212.073 -195.944 -212.073 150.011 GPRESSURE: 40312500 369.067 113.944 -32.0565 136.818 -238.761 -33.2864 -170.41 -99.774 210.961 PRESSAVG: 40312500 14.7093 37.0778 -33.1277 37.0778 -2.70632 -57.8119 -33.1277 -57.8119 13.514 GPRESSAVG: 40312500 14.3971 38.0706 -33.5396 38.7189 -0.733759 -57.2656 -32.818 -59.2021 13.7327 TIMING: 40312500 CPU: 15775.2, 0.00975559/step Wall: 15775.2, 0.00975559/step, 26.252 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40312500 1908.5405 10415.4436 6896.9769 96.0503 -81666.3253 918.5465 0.0000 0.0000 24192.6642 -37238.1034 307.4435 -61430.7676 -37066.0207 309.4762 111.5678 113.7557 350611.2589 8.5056 9.1320 LDB: ============= START OF LOAD BALANCING ============== 15781.3 LDB: ============== END OF LOAD BALANCING =============== 15781.3 LDB: =============== DONE WITH MIGRATION ================ 15781.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15781.7 LDB: Largest compute 78 load 0.047005 is 14.2% of average load 0.330347 LDB: Average compute 0.012503 is 3.8% of average load 0.330347 LDB: TIME 15781.7 LOAD: AVG 0.330347 MAX 0.354736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15781.7 LOAD: AVG 0.330347 MAX 0.354736 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15781.7 LOAD: AVG 0.330347 MAX 0.349309 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15781.7 LDB: =============== DONE WITH MIGRATION ================ 15781.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40313000 434.321 -16.9231 -136.023 -16.9231 292.417 293.974 -136.023 293.974 -150.59 GPRESSURE: 40313000 414.259 -5.09789 -193.913 15.7528 394.553 190.777 -278.832 390.331 -187.983 PRESSAVG: 40313000 -7.79412 55.9802 35.8175 55.9802 -6.83245 -6.3424 35.8175 -6.3424 8.8716 GPRESSAVG: 40313000 -8.65169 56.1511 36.9501 55.6281 -6.62426 -6.78164 35.034 -6.40273 10.3946 TIMING: 40313000 CPU: 15780.1, 0.00970918/step Wall: 15780.1, 0.00970918/step, 26.1258 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40313000 1906.8201 10485.7896 6832.9855 94.5565 -81244.3665 461.3752 0.0000 0.0000 24336.2492 -37126.5904 309.2682 -61462.8395 -36944.8883 310.5015 192.0494 206.9431 350138.5513 -1.9183 -1.6271 PRESSURE: 40313500 67.9941 -67.5769 -324.863 -67.5769 323.596 -90.7155 -324.863 -90.7155 -220.814 GPRESSURE: 40313500 26.6692 33.0395 -290.225 -113.178 371.23 59.5682 -249.861 -125.821 -90.8998 PRESSAVG: 40313500 -56.0276 126.425 45.8219 126.425 -23.2122 -18.8932 45.8219 -18.8932 -26.6241 GPRESSAVG: 40313500 -55.8299 125.753 46.38 126.736 -22.6891 -19.5241 46.1579 -17.4125 -25.8608 TIMING: 40313500 CPU: 15784.9, 0.00972918/step Wall: 15784.9, 0.00972918/step, 26.1783 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40313500 1873.2332 10345.0680 6861.2006 91.6039 -81552.1881 698.7106 0.0000 0.0000 24396.1042 -37286.2676 310.0289 -61682.3718 -37112.8371 309.0829 56.9255 102.3332 350051.5761 -35.2879 -34.7933 PRESSURE: 40314000 -130.42 -153.735 38.5011 -153.735 154.787 -90.5104 38.5011 -90.5104 442.156 GPRESSURE: 40314000 -26.3802 -106.214 106.162 -193.897 232.686 -103.106 -52.5179 12.3306 305.607 PRESSAVG: 40314000 -149.91 49.0316 -5.00024 49.0316 74.7073 21.95 -5.00024 21.95 22.6202 GPRESSAVG: 40314000 -151.353 49.9648 -4.61363 49.5123 74.2526 22.1588 -5.33885 21.7189 22.1691 TIMING: 40314000 CPU: 15789.8, 0.00970458/step Wall: 15789.8, 0.00970458/step, 26.1107 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40314000 1897.1767 10278.9284 6816.1786 87.9784 -81004.5776 462.7615 0.0000 0.0000 24305.3960 -37156.1580 308.8761 -61461.5540 -36981.5651 310.0897 155.5076 170.6377 351507.5990 -17.5275 -18.3104 PRESSURE: 40314500 236.025 -138.93 450.858 -138.93 -343.582 316.876 450.858 316.876 94.7718 GPRESSURE: 40314500 165.201 -108.232 526.19 -228.11 -157.839 302.977 571.43 296.606 -6.0508 PRESSAVG: 40314500 -54.8632 45.2343 -1.47904 45.2343 43.1305 79.0965 -1.47904 79.0965 8.22089 GPRESSAVG: 40314500 -56.7467 48.1629 -1.49445 45.1468 45.4931 79.9596 -4.22967 81.4094 8.56648 TIMING: 40314500 CPU: 15794.6, 0.00967991/step Wall: 15794.6, 0.0096799/step, 26.043 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40314500 1889.2048 10495.6615 6887.2480 88.6667 -81308.8218 583.9204 0.0000 0.0000 24343.5285 -37020.5918 309.3607 -61364.1204 -36850.4161 310.0623 -4.2620 0.4373 350676.6967 -1.1706 -0.8957 LDB: ============= START OF LOAD BALANCING ============== 15796.8 LDB: ============== END OF LOAD BALANCING =============== 15796.8 LDB: =============== DONE WITH MIGRATION ================ 15796.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15797.2 LDB: Largest compute 78 load 0.045109 is 13.7% of average load 0.328912 LDB: Average compute 0.012450 is 3.8% of average load 0.328912 LDB: TIME 15797.2 LOAD: AVG 0.328912 MAX 0.354824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15797.2 LOAD: AVG 0.328912 MAX 0.354824 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15797.2 LOAD: AVG 0.328912 MAX 0.348288 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15797.2 LDB: =============== DONE WITH MIGRATION ================ 15797.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40315000 -425.039 398.086 136.254 398.086 587.159 -83.1429 136.254 -83.1429 186.064 GPRESSURE: 40315000 -511.462 554.394 173.339 222.15 534.752 -1.72411 290.24 -33.8821 384.775 PRESSAVG: 40315000 -39.2806 24.0811 22.266 24.0811 0.684531 -3.70661 22.266 -3.70661 25.5647 GPRESSAVG: 40315000 -37.6649 24.0881 20.9211 24.0369 1.10002 -3.10656 21.5437 -3.76956 24.7114 TIMING: 40315000 CPU: 15799.5, 0.00968671/step Wall: 15799.5, 0.00968671/step, 26.0599 hours remaining, 3896.511719 MB of memory 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 1913.9248 10508.2375 6818.8187 85.8370 -81318.3470 709.2875 0.0000 0.0000 24303.1457 -36979.0958 308.8475 -61282.2415 -36797.4563 310.8421 116.0612 136.0218 350820.2883 -4.3438 -3.9512 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 -326.665 22.9153 4.1944 22.9153 201.586 6.34708 4.1944 6.34708 193.771 GPRESSURE: 40315500 -271.169 -44.9987 84.6236 -49.6315 231.362 -42.7693 -92.3932 -83.1385 239.829 PRESSAVG: 40315500 -71.3138 57.739 -21.1815 57.739 39.1698 40.2052 -21.1815 40.2052 -4.39493 GPRESSAVG: 40315500 -71.5266 57.9721 -20.437 58.0237 39.2719 41.7727 -18.127 42.0984 -4.47 TIMING: 40315500 CPU: 15804.3, 0.00967443/step Wall: 15804.3, 0.00967443/step, 26.0256 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40315500 1896.4610 10468.5305 6802.1833 75.9440 -81560.8406 573.0196 0.0000 0.0000 24384.4160 -37360.2862 309.8803 -61744.7022 -37181.9087 309.9085 22.8973 66.6738 349301.9415 -12.1796 -12.2416 PRESSURE: 40316000 455.791 -144.762 161.69 -144.762 514.029 64.1791 161.69 64.1791 489.06 GPRESSURE: 40316000 624.736 -192.383 84.7396 -207.436 401.261 143.033 -31.6972 131.483 564.274 PRESSAVG: 40316000 32.4761 -22.0721 -14.1012 -22.0721 -46.3536 -6.33262 -14.1012 -6.33262 18.4007 GPRESSAVG: 40316000 34.3762 -21.0197 -13.8061 -22.4757 -47.0916 -8.3939 -14.5046 -8.4326 18.5644 TIMING: 40316000 CPU: 15809.1, 0.00969746/step Wall: 15809.1, 0.00969746/step, 26.0862 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40316000 1902.3844 10509.2352 6873.2437 87.1958 -81583.6742 760.3881 0.0000 0.0000 24354.2255 -37097.0016 309.4967 -61451.2271 -36930.3496 309.6135 486.2935 530.0902 349208.1744 1.5077 1.9497 LDB: ============= START OF LOAD BALANCING ============== 15812.3 LDB: ============== END OF LOAD BALANCING =============== 15812.3 LDB: =============== DONE WITH MIGRATION ================ 15812.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15812.7 LDB: Largest compute 78 load 0.043700 is 13.3% of average load 0.327939 LDB: Average compute 0.012477 is 3.8% of average load 0.327939 LDB: TIME 15812.7 LOAD: AVG 0.327939 MAX 0.355168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15812.7 LOAD: AVG 0.327939 MAX 0.355168 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15812.7 LOAD: AVG 0.327939 MAX 0.347344 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15812.7 LDB: =============== DONE WITH MIGRATION ================ 15812.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40316500 -3.52267 229.908 528.612 229.908 -253.91 -58.1178 528.612 -58.1178 -197.01 GPRESSURE: 40316500 48.8186 233.229 503.053 231.428 -254.874 83.7519 374.573 -87.2127 -146.773 PRESSAVG: 40316500 28.5652 21.8442 -1.17596 21.8442 -90.1781 13.3539 -1.17596 13.3539 -24.6197 GPRESSAVG: 40316500 32.092 21.973 -1.0938 21.1381 -89.9754 15.118 2.54167 13.5433 -26.1073 TIMING: 40316500 CPU: 15814, 0.00971537/step Wall: 15814, 0.00971537/step, 26.133 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40316500 1935.7590 10486.7158 6840.8916 95.9848 -81515.6648 684.9628 0.0000 0.0000 24616.6125 -36854.7384 312.8311 -61471.3509 -36675.3640 310.9242 -151.4807 -117.6094 349784.6492 -28.7442 -27.9969 PRESSURE: 40317000 588.116 -86.1941 -157.981 -86.1941 567.622 -171.35 -157.981 -171.35 773.979 GPRESSURE: 40317000 723.212 -121.873 78.4787 21.5815 539.322 -73.1062 -18.8399 -91.9944 816.207 PRESSAVG: 40317000 -15.3513 54.8217 8.12932 54.8217 -10.3034 18.0525 8.12932 18.0525 15.3655 GPRESSAVG: 40317000 -16.2923 54.7245 7.48444 54.0666 -11.9274 17.0424 10.8831 18.9506 15.0456 TIMING: 40317000 CPU: 15818.8, 0.0096648/step Wall: 15818.8, 0.0096648/step, 25.9956 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40317000 1851.6427 10422.1529 6820.7866 91.8870 -81484.1782 599.4247 0.0000 0.0000 24413.1439 -37285.1403 310.2454 -61698.2842 -37114.9236 310.1630 643.2392 692.9136 349924.0644 -3.4298 -4.3914 PRESSURE: 40317500 292.004 -294.532 -374.696 -294.532 157.625 -125.347 -374.696 -125.347 447.272 GPRESSURE: 40317500 247.054 -338.198 -460.118 -52.5867 241.621 -114.803 -259.261 130.865 401.213 PRESSAVG: 40317500 3.78127 -27.1714 -6.52041 -27.1714 0.0354613 -52.2157 -6.52041 -52.2157 -26.7119 GPRESSAVG: 40317500 4.37305 -25.0235 -6.42807 -27.0195 -1.08015 -52.5773 -9.50287 -52.5561 -26.6495 TIMING: 40317500 CPU: 15823.7, 0.00971406/step Wall: 15823.7, 0.00971406/step, 26.1268 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40317500 1854.9685 10498.2289 6812.5257 90.8309 -81549.9519 765.7009 0.0000 0.0000 24321.7193 -37205.9778 309.0836 -61527.6970 -37035.5118 309.6058 298.9671 296.6293 349477.3296 -7.6317 -7.7856 LDB: ============= START OF LOAD BALANCING ============== 15827.8 LDB: ============== END OF LOAD BALANCING =============== 15827.8 LDB: =============== DONE WITH MIGRATION ================ 15827.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15828.2 LDB: Largest compute 78 load 0.042027 is 12.7% of average load 0.329964 LDB: Average compute 0.012459 is 3.8% of average load 0.329964 LDB: TIME 15828.2 LOAD: AVG 0.329964 MAX 0.360102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15828.2 LOAD: AVG 0.329964 MAX 0.360102 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15828.2 LOAD: AVG 0.329964 MAX 0.348379 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15828.2 LDB: =============== DONE WITH MIGRATION ================ 15828.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40318000 302.654 55.8246 84.7992 55.8246 -212.52 87.7838 84.7992 87.7838 141.664 GPRESSURE: 40318000 281.046 48.8266 119.932 123.274 -110.956 196.439 96.7927 -45.9234 152.929 PRESSAVG: 40318000 -0.840136 -17.6336 -50.7412 -17.6336 0.120969 -42.476 -50.7412 -42.476 -29.1249 GPRESSAVG: 40318000 -0.225405 -19.9214 -50.7663 -18.0505 1.00284 -43.8619 -49.4773 -43.6287 -30.5159 TIMING: 40318000 CPU: 15828.6, 0.00973012/step Wall: 15828.6, 0.00973012/step, 26.1686 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40318000 1961.7957 10419.6936 6847.2262 100.0069 -81038.6727 456.0566 0.0000 0.0000 24340.6652 -36913.2286 309.3243 -61253.8938 -36758.0121 310.0057 77.2659 107.6730 350997.0368 -9.9480 -9.9128 PRESSURE: 40318500 343.016 -42.4473 -292.152 -42.4473 -429.994 133.507 -292.152 133.507 -257.369 GPRESSURE: 40318500 400.894 -79.6986 -281.116 164.514 -393.969 1.96932 -109.62 -116.004 -239.798 PRESSAVG: 40318500 49.7829 1.92924 42.7281 1.92924 20.9938 -14.627 42.7281 -14.627 5.57446 GPRESSAVG: 40318500 48.5359 2.86992 44.3493 3.49089 20.7036 -14.5383 42.9773 -15.4623 6.28461 TIMING: 40318500 CPU: 15833.4, 0.00962752/step Wall: 15833.4, 0.00962752/step, 25.8913 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40318500 1911.8026 10426.3762 6808.1564 102.0260 -81315.7632 526.2540 0.0000 0.0000 24526.3926 -37014.7555 311.6846 -61541.1482 -36830.4096 311.0257 -114.7821 -77.6242 349090.4705 25.4504 25.1747 PRESSURE: 40319000 -445.938 303.209 -162.649 303.209 -553.038 264.179 -162.649 264.179 -573.222 GPRESSURE: 40319000 -415.674 148.365 77.8742 135.663 -519.31 310.111 -91.71 351.61 -567.684 PRESSAVG: 40319000 51.6372 0.628061 -3.85808 0.628061 -17.789 -2.17495 -3.85808 -2.17495 -2.52242 GPRESSAVG: 40319000 50.718 2.26 -3.41983 -2.84748 -18.2845 -3.24046 -2.72009 -3.6486 -2.64248 TIMING: 40319000 CPU: 15838.2, 0.00964676/step Wall: 15838.2, 0.00964676/step, 25.9418 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40319000 1997.6472 10389.4113 6836.4442 84.9120 -81194.1567 451.4785 0.0000 0.0000 24418.0992 -37016.1644 310.3084 -61434.2636 -36832.7373 310.1975 -524.0660 -500.8891 350174.8307 10.4419 9.9303 LDB: ============= START OF LOAD BALANCING ============== 15843.3 LDB: ============== END OF LOAD BALANCING =============== 15843.3 LDB: =============== DONE WITH MIGRATION ================ 15843.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15843.7 LDB: Largest compute 78 load 0.044932 is 13.7% of average load 0.329114 LDB: Average compute 0.012459 is 3.8% of average load 0.329114 LDB: TIME 15843.7 LOAD: AVG 0.329114 MAX 0.360927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15843.7 LOAD: AVG 0.329114 MAX 0.360927 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15843.7 LOAD: AVG 0.329114 MAX 0.348108 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15843.7 LDB: =============== DONE WITH MIGRATION ================ 15843.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40319500 -353.373 -56.1091 729.02 -56.1091 -128.599 -104.874 729.02 -104.874 -270.736 GPRESSURE: 40319500 -342.662 10.3274 622.609 -72.6375 -56.9231 7.67816 374.845 16.8849 -306.947 PRESSAVG: 40319500 22.0392 -4.51716 -18.4954 -4.51716 -31.9473 12.1087 -18.4954 12.1087 0.9171 GPRESSAVG: 40319500 22.5123 -4.30888 -14.3045 -2.64177 -31.8217 11.5436 -18.828 12.4813 -0.0442438 TIMING: 40319500 CPU: 15843, 0.00965459/step Wall: 15843, 0.00965459/step, 25.9615 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40319500 1901.5144 10459.6178 6847.1798 96.8285 -81298.7949 497.3849 0.0000 0.0000 24495.9017 -37000.3679 311.2971 -61496.2696 -36823.7366 311.3450 -250.9029 -235.5107 351234.8475 -2.9970 -3.1179 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 541.638 210.164 445.642 210.164 -284.312 4.50322 445.642 4.50322 905.624 GPRESSURE: 40320000 688.773 13.5167 375.895 247.151 -166.447 69.5021 464.313 74.9348 702.152 PRESSAVG: 40320000 -20.0014 56.5733 23.3321 56.5733 -8.34268 -33.6219 23.3321 -33.6219 14.8098 GPRESSAVG: 40320000 -18.3026 57.463 21.9823 56.3977 -8.65284 -33.3293 23.3458 -32.1751 14.1134 TIMING: 40320000 CPU: 15847.9, 0.00971593/step Wall: 15847.9, 0.00971593/step, 26.1251 hours remaining, 3896.511719 MB of memory 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 1886.6390 10403.0180 6834.7759 102.2919 -81618.5504 814.6788 0.0000 0.0000 24463.6289 -37113.5179 310.8870 -61577.1468 -36935.2465 310.9698 387.6502 408.1595 350870.7891 -4.5114 -4.2807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40320000 PRESSURE: 40320500 -472.94 -121.051 134.404 -121.051 -489.378 -123.025 134.404 -123.025 176.721 GPRESSURE: 40320500 -538.883 -183.601 179.946 -199.918 -422.621 -35.5988 329.246 -47.5224 206.974 PRESSAVG: 40320500 -4.06181 11.9822 7.27061 11.9822 19.1859 17.8158 7.27061 17.8158 20.3871 GPRESSAVG: 40320500 -5.78416 14.359 7.0828 13.6177 20.024 16.2831 8.17317 15.7168 19.0615 TIMING: 40320500 CPU: 15852.8, 0.00980665/step Wall: 15852.8, 0.00980665/step, 26.3676 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40320500 1916.2809 10380.4583 6855.5660 91.3098 -81243.6854 545.1461 0.0000 0.0000 24246.6985 -37208.2258 308.1302 -61454.9243 -37040.2350 309.5182 -261.8654 -251.5102 349908.9113 11.8370 11.1004 LDB: ============= START OF LOAD BALANCING ============== 15858.9 LDB: ============== END OF LOAD BALANCING =============== 15858.9 LDB: =============== DONE WITH MIGRATION ================ 15858.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15859.3 LDB: Largest compute 78 load 0.045640 is 13.8% of average load 0.331040 LDB: Average compute 0.012504 is 3.8% of average load 0.331040 LDB: TIME 15859.3 LOAD: AVG 0.33104 MAX 0.356224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15859.3 LOAD: AVG 0.33104 MAX 0.356224 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15859.3 LOAD: AVG 0.33104 MAX 0.350398 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15859.3 LDB: =============== DONE WITH MIGRATION ================ 15859.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40321000 331.037 216.918 22.3078 216.918 167.7 -259.666 22.3078 -259.666 309.357 GPRESSURE: 40321000 385.158 181.691 17.9919 397.124 115.675 -292.404 23.1077 -192.994 345.77 PRESSAVG: 40321000 50.5013 22.764 -26.0063 22.764 -39.1441 -54.5991 -26.0063 -54.5991 20.1294 GPRESSAVG: 40321000 49.6919 22.6848 -26.8606 20.246 -39.9218 -52.7261 -26.8887 -54.4141 21.1936 TIMING: 40321000 CPU: 15857.7, 0.00983322/step Wall: 15857.7, 0.00983322/step, 26.4377 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40321000 1879.2889 10415.5929 6902.8791 88.1530 -81161.6501 618.2004 0.0000 0.0000 24658.8617 -36598.6742 313.3680 -61257.5359 -36411.6274 311.8684 269.3649 282.2008 349832.1114 10.4955 10.3212 PRESSURE: 40321500 42.5321 -72.0808 234.696 -72.0808 31.4479 -127.761 234.696 -127.761 207.493 GPRESSURE: 40321500 100.667 -172.934 177.065 170.325 82.9085 -69.914 292.142 146.097 134.012 PRESSAVG: 40321500 -5.46222 8.84432 -9.96829 8.84432 51.4201 -18.6611 -9.96829 -18.6611 17.1746 GPRESSAVG: 40321500 -5.14768 8.39235 -8.60666 9.06677 49.8508 -17.5034 -10.9634 -14.7874 14.7645 TIMING: 40321500 CPU: 15862.5, 0.0096273/step Wall: 15862.5, 0.0096273/step, 25.8827 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40321500 1885.3155 10531.8085 6948.8236 88.7760 -81198.0393 591.0535 0.0000 0.0000 24638.5116 -36513.7505 313.1094 -61152.2621 -36329.6643 312.0194 93.8242 105.8624 351191.2728 21.0442 19.8225 PRESSURE: 40322000 277.826 37.9115 237.26 37.9115 516.195 -16.5277 237.26 -16.5277 -604.321 GPRESSURE: 40322000 273.113 -54.7374 311.528 70.4981 482.998 -86.4018 161.748 91.6466 -444.094 PRESSAVG: 40322000 9.14649 -6.38834 21.6861 -6.38834 15.6403 -12.7133 21.6861 -12.7133 -7.87882 GPRESSAVG: 40322000 8.31393 -5.87887 21.4855 -7.64667 15.7909 -10.6713 21.3321 -13.6701 -5.25964 TIMING: 40322000 CPU: 15867.3, 0.00956259/step Wall: 15867.3, 0.00956259/step, 25.7074 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40322000 1878.6221 10438.3741 6874.0306 91.0927 -81706.8921 913.9282 0.0000 0.0000 24490.8479 -37019.9966 311.2329 -61510.8445 -36836.6791 311.4584 63.2333 104.0057 350657.8466 5.6360 6.2817 PRESSURE: 40322500 -567.941 -246.391 65.4102 -246.391 -236.356 255.151 65.4102 255.151 43.1257 GPRESSURE: 40322500 -622.927 -153.648 95.3694 -141.033 -89.8165 157.164 139.182 239.326 9.48438 PRESSAVG: 40322500 -37.5585 31.2187 92.4948 31.2187 60.1048 64.9283 92.4948 64.9283 -16.801 GPRESSAVG: 40322500 -37.543 30.7432 91.1588 30.9716 59.5602 65.3104 91.8401 62.982 -16.5036 TIMING: 40322500 CPU: 15872.1, 0.00962621/step Wall: 15872.1, 0.00962621/step, 25.8771 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40322500 1919.1575 10475.7387 6843.7597 73.6689 -81254.3890 553.9212 0.0000 0.0000 24322.6142 -37065.5289 309.0949 -61388.1431 -36897.6492 310.8806 -253.7238 -234.4197 351075.8545 1.9151 1.8379 LDB: ============= START OF LOAD BALANCING ============== 15874.3 LDB: ============== END OF LOAD BALANCING =============== 15874.3 LDB: =============== DONE WITH MIGRATION ================ 15874.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15874.7 LDB: Largest compute 78 load 0.045486 is 13.8% of average load 0.329752 LDB: Average compute 0.012443 is 3.8% of average load 0.329752 LDB: TIME 15874.7 LOAD: AVG 0.329752 MAX 0.359062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15874.7 LOAD: AVG 0.329752 MAX 0.359062 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15874.7 LOAD: AVG 0.329752 MAX 0.349326 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15874.7 LDB: =============== DONE WITH MIGRATION ================ 15874.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40323000 328.003 -136.705 502.428 -136.705 222.995 -150.768 502.428 -150.768 17.0848 GPRESSURE: 40323000 375.988 -218.981 355.835 -75.2438 63.8861 -391.649 549.721 -156.236 154.549 PRESSAVG: 40323000 23.5704 65.8459 57.3299 65.8459 -21.7363 35.8814 57.3299 35.8814 -3.73769 GPRESSAVG: 40323000 22.4082 64.192 57.8492 65.1155 -21.9334 36.1279 58.7859 35.7551 -1.01492 TIMING: 40323000 CPU: 15877, 0.00970942/step Wall: 15877, 0.00970942/step, 26.0994 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40323000 1829.0224 10552.1341 6885.4908 80.6267 -81483.6965 767.2714 0.0000 0.0000 24304.5497 -37064.6015 308.8654 -61369.1512 -36885.0779 309.8058 189.3609 198.1410 350126.0764 -0.6345 -0.1800 PRESSURE: 40323500 639.882 49.9103 207.045 49.9103 350.014 -32.7192 207.045 -32.7192 292.367 GPRESSURE: 40323500 635.692 37.3808 56.8282 -38.423 473.781 132.811 207.093 -94.4983 223.596 PRESSAVG: 40323500 -12.0361 58.2334 -8.92359 58.2334 0.399023 8.86909 -8.92359 8.86909 7.62532 GPRESSAVG: 40323500 -13.5729 56.9762 -8.36509 60.5212 2.45868 10.1316 -9.85355 8.89056 6.91463 TIMING: 40323500 CPU: 15881.8, 0.00970165/step Wall: 15881.8, 0.00970165/step, 26.0772 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40323500 1894.9409 10497.9758 6855.7603 87.7350 -81364.1187 706.7147 0.0000 0.0000 24387.3371 -36933.6550 309.9175 -61320.9921 -36756.0188 310.4946 427.4213 444.3565 349786.6373 -1.3372 -1.3999 PRESSURE: 40324000 266.896 -34.0609 -539.922 -34.0609 -109.101 -193.205 -539.922 -193.205 -386.607 GPRESSURE: 40324000 105.426 -122.891 -360.393 -18.2065 49.448 -306.239 -370.226 -127.265 -262.483 PRESSAVG: 40324000 -8.32346 21.3282 -26.7405 21.3282 -22.4819 40.4522 -26.7405 40.4522 -10.0498 GPRESSAVG: 40324000 -9.00346 23.1183 -26.9959 18.5103 -22.6588 40.3176 -26.1171 42.6593 -9.94114 TIMING: 40324000 CPU: 15886.6, 0.00966867/step Wall: 15886.6, 0.00966867/step, 25.9872 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40324000 1928.5947 10534.0396 6898.9669 72.5466 -81288.7369 590.6577 0.0000 0.0000 24290.6755 -36973.2558 308.6891 -61263.9313 -36801.9181 310.2949 -76.2707 -35.8697 350893.6699 -13.6184 -13.8678 LDB: ============= START OF LOAD BALANCING ============== 15889.8 LDB: ============== END OF LOAD BALANCING =============== 15889.8 LDB: =============== DONE WITH MIGRATION ================ 15889.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15890.2 LDB: Largest compute 2527 load 0.041911 is 12.6% of average load 0.331571 LDB: Average compute 0.012502 is 3.8% of average load 0.331571 LDB: TIME 15890.2 LOAD: AVG 0.331571 MAX 0.357363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15890.2 LOAD: AVG 0.331571 MAX 0.357363 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15890.2 LOAD: AVG 0.331571 MAX 0.350648 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15890.2 LDB: =============== DONE WITH MIGRATION ================ 15890.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40324500 -143.232 -167.629 7.379 -167.629 322.094 4.99827 7.379 4.99827 -7.13617 GPRESSURE: 40324500 -70.7699 -140.826 -115.033 -274.546 333.716 110.931 50.3352 -53.6448 -42.2509 PRESSAVG: 40324500 -5.67216 29.4321 -68.7757 29.4321 39.5932 21.7018 -68.7757 21.7018 26.1095 GPRESSAVG: 40324500 -1.74946 29.3431 -67.8129 30.5334 37.232 20.1643 -71.4783 21.419 26.1506 TIMING: 40324500 CPU: 15891.5, 0.00965673/step Wall: 15891.5, 0.00965673/step, 25.9538 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40324500 1930.1440 10306.8077 6831.5594 88.8596 -81633.2222 764.9151 0.0000 0.0000 24593.9024 -37117.0340 312.5425 -61710.9365 -36935.2073 310.8188 57.2418 73.5650 350997.8574 20.0102 20.5444 WRITING COORDINATES TO DCD FILE AT STEP 40325000 WRITING COORDINATES TO RESTART FILE AT STEP 40325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40325000 -759.229 -229.135 -501.289 -229.135 87.0683 -52.4245 -501.289 -52.4245 455.29 GPRESSURE: 40325000 -625.89 -28.8473 -341.817 -106.912 21.9122 173.365 -410.518 -206.716 393.806 PRESSAVG: 40325000 -47.4316 62.2939 -21.9643 62.2939 10.933 -3.6542 -21.9643 -3.6542 -25.3066 GPRESSAVG: 40325000 -47.6229 62.6747 -23.7355 63.7977 11.0398 -2.27354 -21.3449 -2.43187 -24.3892 TIMING: 40325000 CPU: 15896.3, 0.00968864/step Wall: 15896.3, 0.00968864/step, 26.0382 hours remaining, 3896.511719 MB of memory 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 1859.3195 10437.5195 6836.1836 95.2255 -81361.8138 653.2346 0.0000 0.0000 24345.3824 -37134.9487 309.3843 -61480.3311 -36963.6010 309.5077 -72.2904 -70.0571 350683.8758 -20.6017 -20.3241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40325000 WRITING VELOCITIES TO RESTART FILE AT STEP 40325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40325500 118.508 -10.6258 -40.2049 -10.6258 387.02 -304.166 -40.2049 -304.166 172.691 GPRESSURE: 40325500 282.339 116.068 -31.7559 -66.4444 339.62 -33.9072 -99.02 -242.413 160.758 PRESSAVG: 40325500 -22.6461 19.3543 9.26355 19.3543 43.6203 -29.5946 9.26355 -29.5946 -2.13215 GPRESSAVG: 40325500 -22.8343 18.5701 9.23534 20.2389 44.9104 -29.1179 7.70796 -28.723 -2.16754 TIMING: 40325500 CPU: 15901.1, 0.00964311/step Wall: 15901.1, 0.0096431/step, 25.9145 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40325500 1876.5401 10484.0664 6905.4900 85.7817 -81419.2721 532.7195 0.0000 0.0000 24325.9883 -37208.6860 309.1378 -61534.6743 -37032.4490 309.8458 226.0731 260.9056 349140.0117 6.2807 6.6362 LDB: ============= START OF LOAD BALANCING ============== 15905.3 LDB: ============== END OF LOAD BALANCING =============== 15905.3 LDB: =============== DONE WITH MIGRATION ================ 15905.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15905.7 LDB: Largest compute 78 load 0.043649 is 13.3% of average load 0.329024 LDB: Average compute 0.012496 is 3.8% of average load 0.329024 LDB: TIME 15905.7 LOAD: AVG 0.329024 MAX 0.359129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15905.7 LOAD: AVG 0.329024 MAX 0.359129 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15905.7 LOAD: AVG 0.329024 MAX 0.348439 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15905.7 LDB: =============== DONE WITH MIGRATION ================ 15905.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40326000 265.758 283.07 -107.862 283.07 -286.454 -152.135 -107.862 -152.135 -25.7203 GPRESSURE: 40326000 318.549 209.94 -22.3962 202.755 -245.611 -165.518 -6.89851 37.2906 -59.8495 PRESSAVG: 40326000 12.4458 75.6588 23.0586 75.6588 10.0997 1.41107 23.0586 1.41107 -21.8241 GPRESSAVG: 40326000 12.6827 75.589 22.4908 74.2729 8.21194 1.814 23.8563 2.85659 -23.0029 TIMING: 40326000 CPU: 15906, 0.00965874/step Wall: 15906, 0.00965874/step, 25.9552 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40326000 1906.2728 10428.3614 6881.1846 97.2703 -81693.1461 721.5430 0.0000 0.0000 24492.6828 -37165.8313 311.2562 -61658.5141 -36990.7980 309.8570 -15.4720 4.3629 349637.1625 0.2405 -0.7028 PRESSURE: 40326500 -57.2241 62.7281 316.618 62.7281 288.67 -158.679 316.618 -158.679 163.553 GPRESSURE: 40326500 80.6006 -105.147 255.587 225.139 269.294 -264.369 249.306 80.5742 131.447 PRESSAVG: 40326500 31.0412 51.4171 32.2091 51.4171 -11.7962 -33.0884 32.2091 -33.0884 17.7627 GPRESSAVG: 40326500 29.4254 52.3881 32.5617 52.2953 -11.1692 -31.1714 31.8308 -33.8084 17.6004 TIMING: 40326500 CPU: 15910.8, 0.00972738/step Wall: 15910.8, 0.00972738/step, 26.1383 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40326500 1910.2920 10387.0420 6859.1800 85.9220 -81420.7028 715.2160 0.0000 0.0000 24414.6185 -37048.4323 310.2641 -61463.0508 -36866.2655 310.4970 131.6662 160.4471 350793.0290 12.3359 11.9522 PRESSURE: 40327000 -389.579 141.717 -24.3158 141.717 -118.436 71.9323 -24.3158 71.9323 190.764 GPRESSURE: 40327000 -320.623 250.422 30.2992 269.498 -106.582 171.57 -94.4318 18.5077 147.031 PRESSAVG: 40327000 14.0113 17.86 -20.2354 17.86 16.9223 -41.4781 -20.2354 -41.4781 -4.58214 GPRESSAVG: 40327000 14.494 18.8058 -22.1535 18.4451 19.4993 -40.2796 -20.2961 -42.277 -5.27127 TIMING: 40327000 CPU: 15915.7, 0.0096716/step Wall: 15915.7, 0.0096716/step, 25.9871 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40327000 1884.7190 10338.2237 6803.3747 92.2558 -81628.9765 724.7154 0.0000 0.0000 24425.6100 -37360.0778 310.4038 -61785.6879 -37187.9280 309.5083 -105.7501 -93.3910 350002.6837 8.7838 9.5740 LDB: ============= START OF LOAD BALANCING ============== 15920.8 LDB: ============== END OF LOAD BALANCING =============== 15920.8 LDB: =============== DONE WITH MIGRATION ================ 15920.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15921.1 LDB: Largest compute 78 load 0.043225 is 13.1% of average load 0.331119 LDB: Average compute 0.012478 is 3.8% of average load 0.331119 LDB: TIME 15921.1 LOAD: AVG 0.331119 MAX 0.358123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15921.2 LOAD: AVG 0.331119 MAX 0.358123 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15921.2 LOAD: AVG 0.331119 MAX 0.350548 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15921.2 LDB: =============== DONE WITH MIGRATION ================ 15921.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40327500 251.762 75.2499 -426.858 75.2499 96.2779 21.0385 -426.858 21.0385 -182.59 GPRESSURE: 40327500 142.975 67.5082 -262.771 -55.99 222.144 75.725 -250.926 177.006 -178.623 PRESSAVG: 40327500 38.6022 27.3186 -6.35888 27.3186 -41.5655 -15.49 -6.35888 -15.49 0.487962 GPRESSAVG: 40327500 39.0207 26.5261 -7.35132 29.4351 -41.2725 -13.1582 -6.53153 -15.955 1.57797 TIMING: 40327500 CPU: 15920.5, 0.00968728/step Wall: 15920.5, 0.00968728/step, 26.0278 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40327500 1914.7013 10401.8651 6927.1230 87.3559 -81901.3694 833.6592 0.0000 0.0000 24299.9962 -37436.6687 308.8075 -61736.6649 -37261.5509 309.0004 55.1501 62.1657 348521.0130 -0.8251 -0.2246 PRESSURE: 40328000 -502.195 -337.023 -58.9362 -337.023 -288.201 257.896 -58.9362 257.896 -87.818 GPRESSURE: 40328000 -329.874 -388.859 -103.323 -337.77 -317.217 328.61 -51.9489 205.291 -85.859 PRESSAVG: 40328000 45.9217 63.9088 18.0499 63.9088 13.1335 34.9919 18.0499 34.9919 -2.88532 GPRESSAVG: 40328000 46.5014 64.0737 18.7495 61.3408 12.5983 35.2974 16.8821 34.4435 -2.85827 TIMING: 40328000 CPU: 15925.3, 0.00964793/step Wall: 15925.3, 0.00964793/step, 25.9208 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40328000 1932.7045 10447.5732 6856.3466 98.5017 -81620.3063 597.2924 0.0000 0.0000 24350.5522 -37337.3358 309.4500 -61687.8880 -37173.0718 308.8900 -292.7382 -244.3167 350286.1120 18.7233 18.7471 PRESSURE: 40328500 637.08 -287.892 -257.04 -287.892 233.741 -27.9885 -257.04 -27.9885 271.972 GPRESSURE: 40328500 679.601 -156.766 -236.413 -164.692 139.492 39.9822 -188.146 -65.3035 334.455 PRESSAVG: 40328500 52.0039 26.1669 -17.6602 26.1669 -42.7438 4.42358 -17.6602 4.42358 14.3864 GPRESSAVG: 40328500 52.9169 27.3357 -18.501 27.5984 -42.5396 4.66244 -18.6389 6.24185 14.1063 TIMING: 40328500 CPU: 15930.2, 0.00967808/step Wall: 15930.2, 0.00967809/step, 26.0004 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40328500 1879.2854 10395.6367 6859.2096 90.4205 -81433.5333 495.3561 0.0000 0.0000 24216.4885 -37497.1366 307.7463 -61713.6251 -37320.7893 308.7961 380.9309 384.5161 349846.8600 7.8822 8.1612 LDB: ============= START OF LOAD BALANCING ============== 15936.3 LDB: ============== END OF LOAD BALANCING =============== 15936.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15936.3 LDB: ============= START OF LOAD BALANCING ============== 15936.6 LDB: Largest compute 78 load 0.044124 is 13.4% of average load 0.330379 LDB: Average compute 0.012487 is 3.8% of average load 0.330379 LDB: TIME 15936.6 LOAD: AVG 0.330379 MAX 0.360005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3896.51 MB LDB: TIME 15936.6 LOAD: AVG 0.330379 MAX 0.360005 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: TIME 15936.6 LOAD: AVG 0.330379 MAX 0.349766 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3896.51 MB LDB: ============== END OF LOAD BALANCING =============== 15936.7 LDB: =============== DONE WITH MIGRATION ================ 15936.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40329000 -823.89 260.447 -104.256 260.447 -213.199 -41.7008 -104.256 -41.7008 -228.769 GPRESSURE: 40329000 -630.745 420.221 -134.175 129.796 -333.747 108.2 -129.6 -107.053 -177.031 PRESSAVG: 40329000 11.0398 16.6149 44.8702 16.6149 12.4567 3.27319 44.8702 3.27319 -5.74034 GPRESSAVG: 40329000 12.2703 15.8245 45.246 15.6637 12.3513 4.01622 43.6706 1.9569 -7.05524 TIMING: 40329000 CPU: 15935.1, 0.00975714/step Wall: 15935.1, 0.00975714/step, 26.2115 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40329000 1925.9465 10407.9950 6890.2532 89.6253 -81440.5140 438.1681 0.0000 0.0000 24298.9856 -37389.5403 308.7947 -61688.5259 -37216.6684 309.0763 -421.9527 -380.5076 350597.5466 5.9187 5.8555 PRESSURE: 40329500 -184.11 -84.6095 94.429 -84.6095 66.5356 11.7942 94.429 11.7942 -82.41 GPRESSURE: 40329500 -123.822 179.608 106.202 -134.492 -18.8064 50.9648 234.631 -32.9469 -60.475 PRESSAVG: 40329500 18.4531 -22.3651 -11.8969 -22.3651 19.2469 42.6613 -11.8969 42.6613 7.10437 GPRESSAVG: 40329500 16.29 -21.2414 -12.5056 -20.2684 20.42 44.4114 -13.2109 41.8305 6.27754 TIMING: 40329500 CPU: 15939.9, 0.00969919/step Wall: 15939.9, 0.00969919/step, 26.0545 hours remaining, 3896.511719 MB of memory in use. ENERGY: 40329500 1931.6114 10452.3706 6846.8446 93.7819 -81474.7423 404.8885 0.0000 0.0000 24463.5797 -37281.6656 310.8864 -61745.2453 -37109.3813 309.7892 -66.6615 -67.7012 350064.0921 14.9348 14.3292 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 497.059 -31.4961 124.267 -31.4961 -61.7798 165.441 124.267 165.441 585.26 GPRESSURE: 40330000 586.378 -116.823 222.238 -40.094 -16.0954 174.459 156.929 -4.00171 462.411 PRESSAVG: 40330000 -84.6036 3.40852 20.6262 3.40852 11.0056 34.286 20.6262 34.286 -13.7588 GPRESSAVG: 40330000 -85.0369 2.83413 18.9905 2.06695 10.5717 32.4757 21.951 35.8838 -13.0895 TIMING: 40330000 CPU: 15944.7, 0.00963602/step Wall: 15944.7, 0.00963602/step, 25.8834 hours remaining, 3902.511719 MB of memory 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 1910.5195 10498.0307 6875.4791 82.5868 -81752.6706 898.2516 0.0000 0.0000 24425.6274 -37062.1756 310.4041 -61487.8030 -36889.4980 309.8878 340.1797 344.2314 350817.4830 -29.1189 -29.1849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40330000 PRESSURE: 40330500 -7.12172 314.458 -341.886 314.458 457.479 93.0971 -341.886 93.0971 234.859 GPRESSURE: 40330500 110.462 271.114 -109.854 177.977 385.209 -48.7943 -445.046 267.52 220.808 PRESSAVG: 40330500 -27.4656 38.3302 -19.2106 38.3302 -8.25275 44.8874 -19.2106 44.8874 31.0621 GPRESSAVG: 40330500 -28.1078 34.9112 -18.809 38.707 -9.54545 46.4894 -19.6873 44.3331 32.4807 TIMING: 40330500 CPU: 15949.6, 0.00969699/step Wall: 15949.6, 0.00969699/step, 26.0458 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40330500 1899.0864 10430.3720 6877.8305 90.7686 -81472.6311 647.9924 0.0000 0.0000 24359.8985 -37166.6827 309.5688 -61526.5812 -36987.2035 310.3930 228.4056 238.8263 349764.1562 -1.5521 -1.7242 LDB: ============= START OF LOAD BALANCING ============== 15951.8 LDB: ============== END OF LOAD BALANCING =============== 15951.8 LDB: =============== DONE WITH MIGRATION ================ 15951.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15952.1 LDB: Largest compute 2527 load 0.043057 is 13.0% of average load 0.330813 LDB: Average compute 0.012490 is 3.8% of average load 0.330813 LDB: TIME 15952.1 LOAD: AVG 0.330813 MAX 0.353582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 15952.2 LOAD: AVG 0.330813 MAX 0.353582 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 15952.2 LOAD: AVG 0.330813 MAX 0.35023 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 15952.2 LDB: =============== DONE WITH MIGRATION ================ 15952.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40331000 -134.934 157.742 55.5928 157.742 383.515 -558.704 55.5928 -558.704 -62.4783 GPRESSURE: 40331000 -150.821 162.343 -8.73845 224.878 421.979 -596.548 -44.3956 -442.972 -76.8595 PRESSAVG: 40331000 -37.7693 21.2643 -59.5404 21.2643 68.8791 9.34888 -59.5404 9.34888 8.59962 GPRESSAVG: 40331000 -37.5014 21.7372 -58.7178 20.535 68.446 8.24533 -58.632 12.9475 8.88353 TIMING: 40331000 CPU: 15954.4, 0.00970919/step Wall: 15954.4, 0.00970919/step, 26.0773 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40331000 1904.1934 10465.7806 6908.1411 88.5514 -81313.0757 497.1829 0.0000 0.0000 24276.1730 -37173.0533 308.5048 -61449.2263 -37000.7019 309.4819 62.0340 64.7659 350261.6311 13.2364 13.2761 PRESSURE: 40331500 -312.609 -182.866 184.242 -182.866 133.651 -195.626 184.242 -195.626 86.2103 GPRESSURE: 40331500 -359.638 -228.227 140.185 -310.704 285.094 -119.615 201.985 -290.657 126.695 PRESSAVG: 40331500 -109.09 1.24476 -41.0741 1.24476 112.611 -21.8022 -41.0741 -21.8022 -6.27332 GPRESSAVG: 40331500 -107.207 0.145972 -39.7459 2.27199 114.413 -22.4832 -41.518 -22.6035 -6.47461 TIMING: 40331500 CPU: 15959.3, 0.00965698/step Wall: 15959.3, 0.00965698/step, 25.9357 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40331500 1887.1881 10558.5227 6851.2531 94.3838 -81268.7223 547.7435 0.0000 0.0000 24328.7665 -37000.8647 309.1731 -61329.6312 -36821.3233 310.8433 -30.9157 17.3836 351141.6962 -0.9176 0.2440 PRESSURE: 40332000 -502.367 116.339 234.112 116.339 360.134 110.377 234.112 110.377 251.339 GPRESSURE: 40332000 -385.502 31.8756 219.523 11.6451 482.901 175.135 254.231 107.522 85.4107 PRESSAVG: 40332000 -70.1432 22.2702 -28.9395 22.2702 101.552 -16.5503 -28.9395 -16.5503 3.57179 GPRESSAVG: 40332000 -70.5002 22.159 -30.136 21.8938 101.246 -15.5671 -27.9536 -16.831 3.91492 TIMING: 40332000 CPU: 15964.1, 0.00965412/step Wall: 15964.1, 0.00965412/step, 25.9267 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40332000 1964.0493 10369.0813 6862.1281 80.5850 -81337.7733 541.0562 0.0000 0.0000 24231.8466 -37289.0268 307.9415 -61520.8734 -37117.6581 310.0944 36.3687 60.9367 349468.0326 11.6602 11.5534 LDB: ============= START OF LOAD BALANCING ============== 15967.2 LDB: ============== END OF LOAD BALANCING =============== 15967.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15967.2 LDB: ============= START OF LOAD BALANCING ============== 15967.6 LDB: Largest compute 78 load 0.044739 is 13.5% of average load 0.330776 LDB: Average compute 0.012460 is 3.8% of average load 0.330776 LDB: TIME 15967.6 LOAD: AVG 0.330776 MAX 0.362198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 15967.6 LOAD: AVG 0.330776 MAX 0.362198 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 15967.6 LOAD: AVG 0.330776 MAX 0.350286 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 15967.6 LDB: =============== DONE WITH MIGRATION ================ 15967.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40332500 31.5823 273.635 -309.38 273.635 320.739 241.423 -309.38 241.423 263.072 GPRESSURE: 40332500 100.573 159.635 -510.059 338.719 292.025 285.227 -51.513 328.644 296.066 PRESSAVG: 40332500 -72.2707 41.876 22.5055 41.876 105.234 -15.3965 22.5055 -15.3965 -0.376508 GPRESSAVG: 40332500 -72.7942 42.3457 22.446 43.9068 104.413 -16.331 22.9275 -14.7315 0.662688 TIMING: 40332500 CPU: 15968.9, 0.00971564/step Wall: 15968.9, 0.00971564/step, 26.0905 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40332500 1826.9183 10372.6727 6810.2710 104.2791 -81423.7784 675.2628 0.0000 0.0000 24437.9598 -37196.4146 310.5608 -61634.3744 -37018.8257 310.1810 205.1314 229.5547 348857.9859 10.8622 10.7606 PRESSURE: 40333000 -174.124 31.113 -212.822 31.113 -195.225 -53.1603 -212.822 -53.1603 117.239 GPRESSURE: 40333000 -115.558 29.0072 -291.568 -156.125 -101.627 -35.5378 -95.4944 -27.1579 18.6765 PRESSAVG: 40333000 -2.07889 34.8259 -46.6529 34.8259 -20.0982 -18.904 -46.6529 -18.904 5.23915 GPRESSAVG: 40333000 -3.41158 34.2865 -46.6557 33.6723 -20.6452 -18.5678 -47.5162 -18.9694 6.70378 TIMING: 40333000 CPU: 15973.8, 0.00968488/step Wall: 15973.8, 0.00968488/step, 26.0066 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40333000 1876.1272 10423.7352 6831.9423 87.2805 -81452.4184 624.0518 0.0000 0.0000 24394.6173 -37214.6641 310.0100 -61609.2814 -37036.1705 309.1694 -84.0368 -66.1695 350176.4278 -5.6460 -5.7843 PRESSURE: 40333500 71.0476 348.922 129.911 348.922 -519.603 105.112 129.911 105.112 163.495 GPRESSURE: 40333500 140.388 154.19 6.23893 308.142 -551.307 96.9774 225.203 83.5216 150.339 PRESSAVG: 40333500 -59.8969 65.2413 14.5167 65.2413 28.7561 -30.2366 14.5167 -30.2366 2.20627 GPRESSAVG: 40333500 -60.0679 63.5325 13.8124 65.5948 28.0435 -30.366 14.6836 -30.9947 2.67285 TIMING: 40333500 CPU: 15978.6, 0.00961148/step Wall: 15978.6, 0.00961148/step, 25.8082 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40333500 1899.6084 10375.5159 6856.4824 94.1998 -81147.5961 324.9161 0.0000 0.0000 24377.9883 -37218.8852 309.7986 -61596.8735 -37044.8032 308.5505 -95.0202 -86.8598 349825.7936 -9.6449 -9.7838 LDB: ============= START OF LOAD BALANCING ============== 15982.7 LDB: ============== END OF LOAD BALANCING =============== 15982.7 LDB: =============== DONE WITH MIGRATION ================ 15982.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15983.1 LDB: Largest compute 78 load 0.043570 is 13.2% of average load 0.330192 LDB: Average compute 0.012418 is 3.8% of average load 0.330192 LDB: TIME 15983.1 LOAD: AVG 0.330192 MAX 0.363074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 15983.1 LOAD: AVG 0.330192 MAX 0.363074 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 15983.1 LOAD: AVG 0.330192 MAX 0.349275 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 15983.1 LDB: =============== DONE WITH MIGRATION ================ 15983.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40334000 154.097 -13.6162 -108.959 -13.6162 48.9798 -126.618 -108.959 -126.618 6.15738 GPRESSURE: 40334000 224.199 131.013 -93.4081 -104.793 -25.092 -132.779 27.7169 -44.0633 34.2599 PRESSAVG: 40334000 43.3626 47.0094 -66.3141 47.0094 -41.1154 -46.8861 -66.3141 -46.8861 -14.8532 GPRESSAVG: 40334000 41.913 50.9724 -65.5512 45.8049 -40.7634 -45.0791 -66.0053 -47.4038 -15.3082 TIMING: 40334000 CPU: 15983.4, 0.00969181/step Wall: 15983.4, 0.00969181/step, 26.0225 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40334000 1917.9364 10368.8588 6868.2635 94.1785 -81048.9694 448.5636 0.0000 0.0000 24551.6096 -36799.5589 312.0050 -61351.1685 -36614.6394 310.6011 69.7448 77.7890 349178.3901 -4.2020 -4.7195 PRESSURE: 40334500 84.4317 -46.821 4.25243 -46.821 32.0339 -107.039 4.25243 -107.039 -126.804 GPRESSURE: 40334500 -54.3401 -29.7855 -119.36 -156.455 112.122 -265.407 -103.632 -61.6894 -71.0283 PRESSAVG: 40334500 -26.2623 67.7759 59.0894 67.7759 20.3416 24.7602 59.0894 24.7602 27.2451 GPRESSAVG: 40334500 -24.9105 67.265 57.776 68.8722 19.2021 25.3348 60.0344 26.2187 27.4572 TIMING: 40334500 CPU: 15988.3, 0.00974289/step Wall: 15988.3, 0.00974289/step, 26.1583 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40334500 1989.1906 10459.3569 6886.7784 92.5023 -81699.6462 723.1673 0.0000 0.0000 24566.0171 -36982.6337 312.1881 -61548.6508 -36805.6372 311.5871 -3.4460 -4.4156 348177.7484 7.1081 7.2496 PRESSURE: 40335000 39.6738 184.34 37.9045 184.34 -394.48 -36.7264 37.9045 -36.7264 -329.839 GPRESSURE: 40335000 107.272 206.326 142.645 83.1353 -370.267 63.2034 -213.108 -10.3494 -362.165 PRESSAVG: 40335000 10.6782 35.1677 -0.36842 35.1677 -30.8402 -21.7549 -0.36842 -21.7549 4.01381 GPRESSAVG: 40335000 9.19377 34.755 2.1767 35.8742 -31.2524 -23.1072 0.188205 -21.0274 2.89677 TIMING: 40335000 CPU: 15993.2, 0.00984261/step Wall: 15993.2, 0.00984261/step, 26.4247 hours remaining, 3902.511719 MB of memory 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 1917.9069 10555.8221 6900.1502 89.0060 -81423.5102 428.0981 0.0000 0.0000 24329.9824 -37202.5444 309.1886 -61532.5268 -37032.4290 310.2061 -228.2151 -208.3866 348722.0304 -5.3827 -6.3873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40335000 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 LDB: ============= START OF LOAD BALANCING ============== 15998.3 LDB: ============== END OF LOAD BALANCING =============== 15998.3 LDB: =============== DONE WITH MIGRATION ================ 15998.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15998.7 LDB: Largest compute 78 load 0.045414 is 13.7% of average load 0.330819 LDB: Average compute 0.012437 is 3.8% of average load 0.330819 LDB: TIME 15998.7 LOAD: AVG 0.330819 MAX 0.370196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 15998.7 LOAD: AVG 0.330819 MAX 0.370196 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 15998.7 LOAD: AVG 0.330819 MAX 0.349957 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 15998.7 LDB: =============== DONE WITH MIGRATION ================ 15998.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40335500 102.649 72.9391 53.8201 72.9391 206.451 82.2004 53.8201 82.2004 10.9187 GPRESSURE: 40335500 157.972 10.9152 47.4056 15.5743 179.411 59.3107 -88.7728 99.1118 57.2732 PRESSAVG: 40335500 -6.34031 -5.24973 -11.2055 -5.24973 -22.1345 -24.3722 -11.2055 -24.3722 7.09073 GPRESSAVG: 40335500 -7.46788 -5.27231 -11.9892 -4.13936 -22.7139 -23.5537 -11.5802 -24.1446 8.93495 TIMING: 40335500 CPU: 15998.1, 0.00974499/step Wall: 15998.1, 0.00974499/step, 26.1612 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40335500 1916.5968 10345.0555 6818.4526 91.0605 -81408.4101 509.9634 0.0000 0.0000 24333.8593 -37393.4220 309.2379 -61727.2813 -37208.0619 309.7361 106.6731 131.5519 350295.3516 -7.1280 -7.0823 PRESSURE: 40336000 -74.1797 117.927 352.74 117.927 33.7803 -188.441 352.74 -188.441 -304.602 GPRESSURE: 40336000 -55.63 83.1951 301.442 117.405 46.3911 -192.21 239.687 -41.9737 -265.859 PRESSAVG: 40336000 58.6312 23.6543 11.5836 23.6543 -1.29764 22.2859 11.5836 22.2859 -43.2865 GPRESSAVG: 40336000 59.1413 27.216 10.8602 22.4734 -1.7089 20.7249 13.0898 20.1277 -42.6858 TIMING: 40336000 CPU: 16003, 0.00982458/step Wall: 16003, 0.00982457/step, 26.3735 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40336000 1913.5830 10389.4048 6862.5835 91.9482 -81395.2982 431.8698 0.0000 0.0000 24382.6323 -37323.2767 309.8577 -61705.9090 -37151.9614 309.6365 -115.0005 -91.6993 348923.7378 4.6824 4.9155 PRESSURE: 40336500 10.4597 62.5894 -16.521 62.5894 134.862 -213.888 -16.521 -213.888 164.683 GPRESSURE: 40336500 42.553 154.326 -57.731 34.1789 257.908 -274.256 50.9383 -355.889 104.614 PRESSAVG: 40336500 -42.9081 51.5647 24.9789 51.5647 47.4657 5.43841 24.9789 5.43842 -7.53719 GPRESSAVG: 40336500 -41.9623 50.3877 23.8097 50.5611 47.426 5.12481 24.7073 4.71262 -6.55401 TIMING: 40336500 CPU: 16007.9, 0.00979258/step Wall: 16007.9, 0.00979258/step, 26.2863 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40336500 1926.2617 10400.5246 6839.3089 81.3862 -81242.5300 323.6016 0.0000 0.0000 24251.8904 -37419.5567 308.1962 -61671.4471 -37235.1257 309.3920 103.3349 135.0252 347949.8823 -0.9932 -0.3634 LDB: ============= START OF LOAD BALANCING ============== 16014 LDB: ============== END OF LOAD BALANCING =============== 16014 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16014 LDB: ============= START OF LOAD BALANCING ============== 16014.4 LDB: Largest compute 78 load 0.041919 is 12.7% of average load 0.329235 LDB: Average compute 0.012440 is 3.8% of average load 0.329235 LDB: TIME 16014.4 LOAD: AVG 0.329235 MAX 0.353122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16014.4 LOAD: AVG 0.329235 MAX 0.353122 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16014.4 LOAD: AVG 0.329235 MAX 0.348676 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16014.4 LDB: =============== DONE WITH MIGRATION ================ 16014.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40337000 -160.472 -210.808 -359.9 -210.808 108.362 -325.11 -359.9 -325.11 211.804 GPRESSURE: 40337000 -27.9361 -316.167 -372.463 -184.55 76.2237 -343.27 -320.895 -254.699 173.297 PRESSAVG: 40337000 69.3738 23.1526 30.5205 23.1526 -66.6058 42.1395 30.5205 42.1395 -46.4704 GPRESSAVG: 40337000 70.4789 22.6402 31.4347 23.0504 -68.2747 42.8867 29.4835 44.4496 -45.7326 TIMING: 40337000 CPU: 16012.8, 0.0097906/step Wall: 16012.8, 0.00979061/step, 26.2796 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40337000 1890.4690 10384.6615 6844.9480 86.5309 -81849.8503 643.1103 0.0000 0.0000 24434.8580 -37565.2727 310.5214 -62000.1307 -37393.0539 308.9982 53.2316 73.8616 349004.5643 -14.5675 -14.5095 PRESSURE: 40337500 314.035 62.0045 -86.5505 62.0045 -108.064 349.86 -86.5505 349.86 272.344 GPRESSURE: 40337500 303.145 118.763 51.7473 175.012 19.6 214.758 -132.617 415.525 214.24 PRESSAVG: 40337500 -2.26718 28.7215 18.3711 28.7215 8.89168 24.8291 18.3711 24.8291 44.3923 GPRESSAVG: 40337500 -1.36145 29.4904 18.1664 28.7269 8.33387 23.5708 18.4352 22.3248 42.4416 TIMING: 40337500 CPU: 16017.7, 0.00975756/step Wall: 16017.7, 0.00975756/step, 26.1896 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40337500 1926.6448 10544.3989 6884.4561 84.0745 -81209.5492 566.4444 0.0000 0.0000 24467.6736 -36735.8568 310.9384 -61203.5303 -36548.0739 310.7904 159.4384 178.9949 350453.5927 17.0056 16.4713 PRESSURE: 40338000 164.147 124.858 -339.658 124.858 156.829 385.757 -339.658 385.757 -47.376 GPRESSURE: 40338000 274.568 163.952 -460.978 142.222 237.007 272.222 -23.1954 405.37 -159.996 PRESSAVG: 40338000 40.5442 12.9713 48.479 12.9713 -37.7899 29.0284 48.479 29.0284 -17.6972 GPRESSAVG: 40338000 39.7013 15.3062 48.3185 11.2079 -39.777 30.1342 48.9377 29.0371 -15.3846 TIMING: 40338000 CPU: 16022.5, 0.00971234/step Wall: 16022.5, 0.00971234/step, 26.0668 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40338000 1886.3740 10479.7154 6866.9196 88.8723 -81285.5919 488.8421 0.0000 0.0000 24534.0888 -36940.7798 311.7824 -61474.8686 -36765.3826 310.4614 91.2002 117.1930 348957.8135 -4.9810 -5.1534 PRESSURE: 40338500 -216.579 51.1324 -114.418 51.1324 -241.574 12.4377 -114.418 12.4377 -703.18 GPRESSURE: 40338500 -119.119 -102.419 -192.899 -17.2592 -308.401 47.6836 -87.5224 212.479 -651.148 PRESSAVG: 40338500 -25.7014 15.7094 9.94517 15.7094 -7.21402 46.218 9.94517 46.218 -6.38949 GPRESSAVG: 40338500 -25.6694 15.5591 9.58199 13.7842 -6.94033 46.4552 11.1227 44.5741 -7.0489 TIMING: 40338500 CPU: 16027.4, 0.00974794/step Wall: 16027.4, 0.00974794/step, 26.161 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40338500 1912.2539 10359.3088 6837.8256 98.6449 -81259.4717 519.4501 0.0000 0.0000 24355.5228 -37176.4657 309.5132 -61531.9885 -36996.7134 310.3557 -387.1113 -359.5564 349921.0210 -13.1017 -13.2195 LDB: ============= START OF LOAD BALANCING ============== 16029.6 LDB: ============== END OF LOAD BALANCING =============== 16029.6 LDB: =============== DONE WITH MIGRATION ================ 16029.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16030 LDB: Largest compute 78 load 0.041789 is 12.6% of average load 0.331086 LDB: Average compute 0.012489 is 3.8% of average load 0.331086 LDB: TIME 16030 LOAD: AVG 0.331086 MAX 0.358257 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16030 LOAD: AVG 0.331086 MAX 0.358257 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16030 LOAD: AVG 0.331086 MAX 0.350454 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16030 LDB: =============== DONE WITH MIGRATION ================ 16030 Info: useSync: 1 useProxySync: 0 PRESSURE: 40339000 -83.2107 -40.8039 47.5822 -40.8039 -302.461 95.3896 47.5822 95.3896 34.7308 GPRESSURE: 40339000 -60.492 -123.393 227.376 -30.5351 -257.258 59.4416 -43.5654 98.0755 22.5815 PRESSAVG: 40339000 -21.0436 -2.79651 -31.0555 -2.79651 -3.84938 -20.0747 -31.0555 -20.0747 0.0946391 GPRESSAVG: 40339000 -23.0918 -3.17992 -32.0874 -0.905453 -6.09276 -20.9485 -31.4685 -19.9652 0.569604 TIMING: 40339000 CPU: 16032.3, 0.0097067/step Wall: 16032.3, 0.0097067/step, 26.049 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40339000 1911.4732 10498.4406 6850.9084 89.2017 -81424.0827 534.0522 0.0000 0.0000 24401.6623 -37138.3443 310.0995 -61540.0065 -36963.1278 310.0395 -116.9803 -98.3894 349858.0082 -8.2661 -9.5383 PRESSURE: 40339500 188.499 428.195 -150.239 428.195 -23.7935 -79.8502 -150.239 -79.8502 -115.538 GPRESSURE: 40339500 155.603 460.509 -156.276 540.48 87.6506 9.17959 112.649 -111.3 -153.68 PRESSAVG: 40339500 79.6922 39.3372 25.5607 39.3372 -45.4815 4.22916 25.5607 4.22916 -20.0387 GPRESSAVG: 40339500 80.9472 40.3184 23.3299 41.3718 -43.8588 4.42891 28.3766 2.33668 -21.1969 TIMING: 40339500 CPU: 16037.1, 0.00966182/step Wall: 16037.1, 0.00966181/step, 25.9272 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40339500 1882.9722 10461.8385 6826.4996 96.8298 -81465.4428 564.8727 0.0000 0.0000 24464.0596 -37168.3704 310.8925 -61632.4301 -36982.2254 310.8079 16.3892 29.8579 349999.0376 4.7240 5.2972 PRESSURE: 40340000 378.454 -62.2156 262.818 -62.2156 -55.7873 -131.914 262.818 -131.914 22.3072 GPRESSURE: 40340000 412.575 145.708 150.143 27.7801 -50.4485 -101.088 354.945 -439.363 -53.0175 PRESSAVG: 40340000 71.715 72.5684 38.1458 72.5684 -29.4798 19.2786 38.1458 19.2786 7.90727 GPRESSAVG: 40340000 70.3992 71.8152 37.4466 75.1619 -29.3249 19.6299 36.11 17.7326 7.57646 TIMING: 40340000 CPU: 16041.9, 0.00967792/step Wall: 16041.9, 0.00967792/step, 25.9691 hours remaining, 3902.511719 MB of memory 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 1904.9552 10238.2481 6836.7521 89.5200 -81262.6295 599.0363 0.0000 0.0000 24482.5594 -37111.5585 311.1276 -61594.1179 -36923.0597 310.3777 114.9912 103.0363 351187.9090 16.7141 16.2169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40340000 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 LDB: ============= START OF LOAD BALANCING ============== 16045.1 LDB: ============== END OF LOAD BALANCING =============== 16045.1 LDB: =============== DONE WITH MIGRATION ================ 16045.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16045.5 LDB: Largest compute 78 load 0.043021 is 13.1% of average load 0.329641 LDB: Average compute 0.012453 is 3.8% of average load 0.329641 LDB: TIME 16045.5 LOAD: AVG 0.329641 MAX 0.358217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16045.5 LOAD: AVG 0.329641 MAX 0.358217 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16045.5 LOAD: AVG 0.329641 MAX 0.348925 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16045.5 LDB: =============== DONE WITH MIGRATION ================ 16045.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40340500 685.18 -105.317 -115.923 -105.317 734.494 -259.97 -115.923 -259.97 -433.905 GPRESSURE: 40340500 647.784 -172.904 -191.157 -90.8778 543.189 -299.015 -53.2262 -276.488 -163.318 PRESSAVG: 40340500 55.0047 39.0936 14.5642 39.0936 -48.069 29.877 14.5642 29.877 -25.691 GPRESSAVG: 40340500 52.8344 40.1107 15.0351 37.9292 -47.5096 29.3414 14.0766 31.7891 -25.0175 TIMING: 40340500 CPU: 16046.8, 0.00976877/step Wall: 16046.8, 0.00976877/step, 26.2115 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40340500 1893.1480 10574.7990 6827.4753 76.3367 -81620.6840 728.2731 0.0000 0.0000 24327.9906 -37192.6612 309.1633 -61520.6518 -37014.1487 310.2164 328.5897 342.5515 349869.8067 -6.2518 -6.5642 PRESSURE: 40341000 229.171 -130.959 -249.563 -130.959 65.1839 -308.656 -249.563 -308.656 -410.199 GPRESSURE: 40341000 247.436 -96.9552 -296.486 -141.564 79.2931 -268.755 -118.575 -241.644 -447.176 PRESSAVG: 40341000 34.1142 -19.2843 -64.9877 -19.2843 -34.0423 -8.4323 -64.9877 -8.4323 5.04978 GPRESSAVG: 40341000 34.5844 -20.4648 -66.3454 -18.3792 -34.016 -9.57705 -65.6984 -8.81515 4.47477 TIMING: 40341000 CPU: 16051.7, 0.00967488/step Wall: 16051.7, 0.00967488/step, 25.9582 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40341000 1931.2500 10400.7608 6814.3541 85.3159 -81552.7533 727.6319 0.0000 0.0000 24105.4140 -37488.0265 306.3347 -61593.4406 -37306.7841 308.5609 -38.6148 -40.1488 349916.4756 1.7072 1.6810 PRESSURE: 40341500 -227.014 -47.9495 -27.3264 -47.9495 176.232 13.5362 -27.3264 13.5362 348.043 GPRESSURE: 40341500 -314.089 -127.981 50.9469 98.6814 367.632 -0.462944 -50.3007 74.2499 233.755 PRESSAVG: 40341500 72.7518 72.8275 -69.0113 72.8275 -71.6675 -20.1516 -69.0113 -20.1516 -8.83257 GPRESSAVG: 40341500 72.7041 73.0526 -69.0178 73.842 -72.4267 -19.8483 -68.1274 -23.087 -7.70941 TIMING: 40341500 CPU: 16056.5, 0.00970454/step Wall: 16056.5, 0.00970454/step, 26.0365 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40341500 1957.1941 10428.2648 6822.9522 86.7197 -81964.0932 810.6745 0.0000 0.0000 24350.6164 -37507.6716 309.4508 -61858.2880 -37327.4639 308.8882 99.0869 95.7659 349731.9747 -2.5828 -2.4774 LDB: ============= START OF LOAD BALANCING ============== 16060.6 LDB: ============== END OF LOAD BALANCING =============== 16060.6 LDB: =============== DONE WITH MIGRATION ================ 16060.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16061 LDB: Largest compute 77 load 0.044427 is 13.4% of average load 0.331284 LDB: Average compute 0.012489 is 3.8% of average load 0.331284 LDB: TIME 16061 LOAD: AVG 0.331284 MAX 0.359283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16061 LOAD: AVG 0.331284 MAX 0.359283 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16061 LOAD: AVG 0.331284 MAX 0.349679 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16061 LDB: =============== DONE WITH MIGRATION ================ 16061 Info: useSync: 1 useProxySync: 0 PRESSURE: 40342000 -140.554 26.6002 -170.125 26.6002 -708.766 72.1235 -170.125 72.1235 402.945 GPRESSURE: 40342000 -167.624 45.2762 -282.667 -36.2922 -689.677 167.216 -236.092 -33.8967 436.245 PRESSAVG: 40342000 -62.2738 17.0334 -78.0418 17.0334 50.2836 3.28185 -78.0418 3.28185 -7.23064 GPRESSAVG: 40342000 -62.7924 15.3467 -78.9633 16.6985 52.269 3.54665 -77.4349 2.44134 -6.23848 TIMING: 40342000 CPU: 16061.4, 0.00975983/step Wall: 16061.4, 0.00975983/step, 26.1835 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40342000 1943.3869 10407.7604 6875.6359 92.9275 -81542.6812 758.1930 0.0000 0.0000 24180.6139 -37284.1636 307.2904 -61464.7775 -37111.4342 309.0939 -148.7919 -140.3521 351234.6043 -6.4069 -5.5873 PRESSURE: 40342500 149.709 39.8885 152.706 39.8885 -115.112 -40.3247 152.706 -40.3247 -20.1552 GPRESSURE: 40342500 177.496 -95.9586 121.854 161.943 -124.642 -86.0312 80.2074 120.733 17.9835 PRESSAVG: 40342500 -7.14135 -16.9979 -28.5794 -16.9979 7.90829 31.3999 -28.5794 31.3999 14.9951 GPRESSAVG: 40342500 -5.99942 -18.0979 -29.2909 -17.1089 8.62518 32.3803 -29.3833 31.1964 16.3888 TIMING: 40342500 CPU: 16066.2, 0.00970693/step Wall: 16066.2, 0.00970693/step, 26.0402 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40342500 1964.1262 10442.3194 6846.0855 90.9773 -81828.0640 644.5129 0.0000 0.0000 24702.6295 -37137.4132 313.9242 -61840.0427 -36956.0951 310.5925 4.8139 23.6126 347384.0664 5.2540 6.3382 PRESSURE: 40343000 -52.4431 -4.15207 -40.9834 -4.15207 -584 -147.597 -40.9834 -147.597 -241.662 GPRESSURE: 40343000 -72.5044 13.6232 33.8917 -6.50927 -654.106 -117.457 -13.1843 -10.9129 -163.559 PRESSAVG: 40343000 -23.8673 -24.3708 -83.7971 -24.3708 6.0887 1.31855 -83.7971 1.31855 -40.3128 GPRESSAVG: 40343000 -24.8384 -23.6331 -86.2988 -24.398 5.33591 1.52016 -83.9619 0.60711 -40.0278 TIMING: 40343000 CPU: 16071.1, 0.00975209/step Wall: 16071.1, 0.00975209/step, 26.16 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40343000 1946.1865 10396.2485 6819.0099 105.1208 -81406.4393 460.8566 0.0000 0.0000 24299.0301 -37379.9870 308.7952 -61679.0171 -37201.5550 310.0466 -292.7017 -296.7230 349019.9778 -19.3638 -19.8434 LDB: ============= START OF LOAD BALANCING ============== 16076.2 LDB: ============== END OF LOAD BALANCING =============== 16076.2 LDB: =============== DONE WITH MIGRATION ================ 16076.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16076.6 LDB: Largest compute 77 load 0.042445 is 12.8% of average load 0.330423 LDB: Average compute 0.012451 is 3.8% of average load 0.330423 LDB: TIME 16076.6 LOAD: AVG 0.330423 MAX 0.359218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16076.6 LOAD: AVG 0.330423 MAX 0.359218 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16076.6 LOAD: AVG 0.330423 MAX 0.349381 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16076.6 LDB: =============== DONE WITH MIGRATION ================ 16076.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40343500 -77.7261 -141.76 229.406 -141.76 -93.3374 -74.697 229.406 -74.697 -259.526 GPRESSURE: 40343500 -90.6981 -129.787 224.941 -52.625 48.7869 50.6653 136.861 34.3021 -301.052 PRESSAVG: 40343500 1.06868 41.6128 2.32787 41.6128 -17.7618 23.9877 2.32787 23.9877 22.0438 GPRESSAVG: 40343500 1.41343 42.772 2.46687 40.1008 -18.1419 23.7116 -0.518684 25.3599 23.5677 TIMING: 40343500 CPU: 16076, 0.00969229/step Wall: 16076, 0.00969229/step, 25.9982 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40343500 1891.3223 10526.9900 6888.9615 99.4001 -81186.8622 300.2665 0.0000 0.0000 24235.0819 -37244.8399 307.9826 -61479.9219 -37072.3795 309.1566 -143.5296 -114.3210 350429.3130 1.7836 2.2797 PRESSURE: 40344000 -151.473 -67.9956 -138.24 -67.9956 84.8145 -128.465 -138.24 -128.465 -26.7571 GPRESSURE: 40344000 -46.5736 -170.946 -168.606 -143.353 191.368 -85.7224 -139.362 -312.579 -164.558 PRESSAVG: 40344000 -19.5462 31.1729 -39.294 31.1729 21.0522 -32.3639 -39.294 -32.3639 -18.0074 GPRESSAVG: 40344000 -20.9031 31.3993 -40.2833 29.7049 21.2291 -29.8158 -38.7505 -32.267 -17.9514 TIMING: 40344000 CPU: 16080.8, 0.00971224/step Wall: 16080.8, 0.00971224/step, 26.0504 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40344000 1922.7906 10563.5633 6877.1030 94.7732 -81441.4771 520.6363 0.0000 0.0000 24473.4920 -36989.1186 311.0123 -61462.6106 -36805.5503 309.6075 -31.1386 -6.5880 349596.1012 -5.5004 -5.8751 PRESSURE: 40344500 226.428 -2.57574 -58.0773 -2.57574 -258.163 -32.6666 -58.0773 -32.6666 -665.915 GPRESSURE: 40344500 237.364 -163.082 -54.7139 -131.065 -189.61 -85.3589 -14.0959 207.386 -603.604 PRESSAVG: 40344500 25.4825 -12.2917 32.166 -12.2917 0.298989 -42.3336 32.166 -42.3336 -2.98033 GPRESSAVG: 40344500 26.9369 -12.5437 33.0608 -12.071 -0.0899427 -43.8967 33.2496 -41.312 -2.29493 TIMING: 40344500 CPU: 16085.7, 0.00973576/step Wall: 16085.7, 0.00973576/step, 26.1121 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40344500 1916.1345 10474.2628 6894.6724 80.8861 -81597.1650 507.8050 0.0000 0.0000 24421.9627 -37301.4414 310.3575 -61723.4041 -37124.3876 309.2090 -232.5502 -185.2833 347456.2360 7.6004 8.1840 LDB: ============= START OF LOAD BALANCING ============== 16091.8 LDB: ============== END OF LOAD BALANCING =============== 16091.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16091.8 LDB: ============= START OF LOAD BALANCING ============== 16092.1 LDB: Largest compute 2466 load 0.045329 is 13.6% of average load 0.332428 LDB: Average compute 0.012486 is 3.8% of average load 0.332428 LDB: TIME 16092.1 LOAD: AVG 0.332428 MAX 0.355604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16092.1 LOAD: AVG 0.332428 MAX 0.355604 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16092.1 LOAD: AVG 0.332428 MAX 0.351928 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16092.2 LDB: =============== DONE WITH MIGRATION ================ 16092.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40345000 -210.312 118.578 130.997 118.578 26.6785 -163.471 130.997 -163.471 -329.898 GPRESSURE: 40345000 -125.45 -132.956 341.892 101.943 -61.8454 -187.146 301.515 -193.848 -295.069 PRESSAVG: 40345000 15.1813 -26.7475 12.7255 -26.7475 -18.8034 -45.9044 12.7255 -45.9044 -41.8661 GPRESSAVG: 40345000 14.1276 -26.4344 13.6057 -25.0386 -20.3303 -46.3014 12.3225 -48.6786 -41.8601 TIMING: 40345000 CPU: 16090.5, 0.00972015/step Wall: 16090.5, 0.00972015/step, 26.0689 hours remaining, 3902.511719 MB of memory 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 1941.1927 10405.2292 6866.3424 94.6041 -81122.3802 405.0342 0.0000 0.0000 24393.3850 -37016.5925 309.9943 -61409.9775 -36842.2015 310.6611 -171.1772 -160.7881 350144.1713 -15.1627 -16.0209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40345000 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: 40345500 75.427 -94.9348 -121.53 -94.9348 -423.261 164.212 -121.53 164.212 194.566 GPRESSURE: 40345500 202.605 -23.4844 -98.8763 -68.2366 -425.474 123.126 80.6969 186.298 72.9134 PRESSAVG: 40345500 51.0897 12.9011 -39.258 12.9011 -35.979 -9.61391 -39.258 -9.61391 9.71406 GPRESSAVG: 40345500 52.0697 12.3666 -39.9169 14.4334 -37.0863 -11.3357 -37.498 -9.18887 10.0256 TIMING: 40345500 CPU: 16095.4, 0.00976366/step Wall: 16095.4, 0.00976366/step, 26.1842 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40345500 1918.9798 10457.1474 6816.7312 76.6500 -81404.2107 526.3217 0.0000 0.0000 24467.9424 -37140.4382 310.9418 -61608.3806 -36957.1870 310.6161 -51.0892 -49.9851 349302.7212 8.2749 8.3364 PRESSURE: 40346000 98.1864 419.461 239.637 419.461 109.506 -45.2286 239.637 -45.2286 609.633 GPRESSURE: 40346000 228.552 359.867 331.85 290.937 179.546 -257.846 334.301 -14.1373 555.424 PRESSAVG: 40346000 80.7525 56.5909 -13.148 56.5909 -92.5924 -41.903 -13.148 -41.903 1.2867 GPRESSAVG: 40346000 81.1882 56.0718 -9.36004 55.0657 -93.1129 -42.0611 -12.5106 -41.4601 2.42147 TIMING: 40346000 CPU: 16100.3, 0.00965957/step Wall: 16100.3, 0.00965957/step, 25.9037 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40346000 1842.4660 10421.5944 6872.6263 86.2967 -81164.7429 491.5930 0.0000 0.0000 24533.2814 -36916.8849 311.7721 -61450.1663 -36735.1421 311.2377 272.4418 321.1741 349470.2778 -3.5177 -3.1677 PRESSURE: 40346500 -249.911 100.897 128.17 100.897 642.142 298.807 128.17 298.807 216.01 GPRESSURE: 40346500 -84.3117 276.723 64.106 20.4529 501.314 149.703 -72.9158 140.859 197.267 PRESSAVG: 40346500 19.576 51.5961 47.1619 51.5961 -46.1605 -5.2408 47.1619 -5.2408 -1.41182 GPRESSAVG: 40346500 20.8175 53.3409 44.189 51.964 -46.8698 -6.09008 47.7172 -5.12163 -0.63194 TIMING: 40346500 CPU: 16105.1, 0.00967792/step Wall: 16105.1, 0.00967792/step, 25.9516 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40346500 1871.9834 10234.3833 6855.1268 82.5307 -81435.2328 648.4616 0.0000 0.0000 24659.7118 -37083.0351 313.3788 -61742.7469 -36900.5466 310.8273 202.7473 204.7563 348237.1344 -9.3321 -8.8947 LDB: ============= START OF LOAD BALANCING ============== 16107.3 LDB: ============== END OF LOAD BALANCING =============== 16107.3 LDB: =============== DONE WITH MIGRATION ================ 16107.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16107.7 LDB: Largest compute 2466 load 0.044080 is 13.4% of average load 0.329792 LDB: Average compute 0.012457 is 3.8% of average load 0.329792 LDB: TIME 16107.7 LOAD: AVG 0.329792 MAX 0.355163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16107.7 LOAD: AVG 0.329792 MAX 0.355163 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16107.7 LOAD: AVG 0.329792 MAX 0.349356 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16107.7 LDB: =============== DONE WITH MIGRATION ================ 16107.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40347000 -646.547 -53.0362 26.7584 -53.0362 -623.967 -103.508 26.7584 -103.508 -125.371 GPRESSURE: 40347000 -622.272 -116.266 18.9411 58.4399 -509.204 -5.12795 172.2 -186.19 -186.377 PRESSAVG: 40347000 -7.5287 57.077 8.74742 57.077 -46.0405 -6.49591 8.74742 -6.49591 -10.7425 GPRESSAVG: 40347000 -8.2447 54.2478 8.23693 58.6978 -45.5848 -7.47682 8.56059 -8.79115 -10.0569 TIMING: 40347000 CPU: 16109.9, 0.00964207/step Wall: 16109.9, 0.00964207/step, 25.8541 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40347000 1887.3435 10502.9074 6908.9815 96.7756 -81082.3685 342.3565 0.0000 0.0000 24381.9290 -36962.0750 309.8487 -61344.0040 -36796.3726 310.7184 -465.2952 -439.2843 350624.3815 -21.4372 -21.2955 PRESSURE: 40347500 -387.909 124.528 157.549 124.528 -197.334 336.738 157.549 336.738 -37.7167 GPRESSURE: 40347500 -341.67 -88.2521 77.0304 343.884 -108.981 253.033 30.1953 377.242 -140.798 PRESSAVG: 40347500 -37.3171 -21.0539 2.96199 -21.0539 -24.8268 40.9676 2.96199 40.9676 0.515876 GPRESSAVG: 40347500 -37.5941 -21.9364 1.46632 -21.7213 -23.746 41.8316 1.80246 41.6577 -0.978237 TIMING: 40347500 CPU: 16114.7, 0.00963849/step Wall: 16114.7, 0.00963849/step, 25.8432 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40347500 1938.2806 10432.8515 6932.4581 95.6967 -81603.6626 627.9217 0.0000 0.0000 24482.3292 -37094.1248 311.1246 -61576.4540 -36918.2284 310.5546 -207.6534 -197.1497 350081.9480 -20.5427 -20.7728 PRESSURE: 40348000 -13.2686 198.334 51.4231 198.334 106.591 -147.279 51.4231 -147.279 198.372 GPRESSURE: 40348000 55.9842 144.595 -50.3954 210.223 183.452 -166.388 -38.4037 111.476 139.077 PRESSAVG: 40348000 45.3911 6.84047 -38.4006 6.84047 14.4854 45.8032 -38.4006 45.8032 25.2302 GPRESSAVG: 40348000 46.1973 6.8389 -38.7902 7.33459 15.8439 46.3039 -40.267 45.376 23.9286 TIMING: 40348000 CPU: 16119.6, 0.00964572/step Wall: 16119.6, 0.00964572/step, 25.8613 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40348000 1890.1704 10432.8479 6872.5547 92.7945 -81255.9708 602.2605 0.0000 0.0000 24187.8529 -37177.4899 307.3824 -61365.3428 -37004.9217 310.2970 97.2315 126.1711 349479.6113 28.3689 28.6566 LDB: ============= START OF LOAD BALANCING ============== 16122.7 LDB: ============== END OF LOAD BALANCING =============== 16122.7 LDB: =============== DONE WITH MIGRATION ================ 16122.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16123.1 LDB: Largest compute 2466 load 0.042302 is 12.7% of average load 0.331967 LDB: Average compute 0.012475 is 3.8% of average load 0.331967 LDB: TIME 16123.1 LOAD: AVG 0.331967 MAX 0.364864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16123.1 LOAD: AVG 0.331967 MAX 0.364864 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16123.1 LOAD: AVG 0.331967 MAX 0.351451 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16123.1 LDB: =============== DONE WITH MIGRATION ================ 16123.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40348500 106.6 -198.661 282.689 -198.661 387.841 -172.282 282.689 -172.282 257.542 GPRESSURE: 40348500 203.5 7.17543 61.1063 -142.194 297.343 -107.166 272.132 -147.506 317.872 PRESSAVG: 40348500 34.3866 35.5782 26.8694 35.5782 -31.4016 -21.1766 26.8694 -21.1766 14.7049 GPRESSAVG: 40348500 33.0595 36.4012 29.0282 35.7064 -31.6593 -22.3071 27.6146 -22.1922 13.3775 TIMING: 40348500 CPU: 16124.4, 0.009712/step Wall: 16124.4, 0.00971199/step, 26.0376 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40348500 1918.8315 10365.0887 6923.5302 81.5749 -81687.2060 915.1831 0.0000 0.0000 24510.0841 -36972.9135 311.4773 -61482.9976 -36790.8180 310.2492 250.6608 272.9053 350856.3663 5.8966 4.9259 PRESSURE: 40349000 -541.397 -89.6289 75.3435 -89.6289 -500.911 78.9656 75.3435 78.9656 -24.9572 GPRESSURE: 40349000 -452.051 -163.044 9.55697 -51.7151 -455.487 130.399 352.92 207.119 -142.332 PRESSAVG: 40349000 22.5816 34.7063 1.39788 34.7063 -29.0207 -22.6973 1.39788 -22.6973 5.13372 GPRESSAVG: 40349000 23.3242 34.2273 0.869809 34.8294 -28.9871 -22.5315 0.85947 -23.4104 5.50844 TIMING: 40349000 CPU: 16129.2, 0.0096227/step Wall: 16129.2, 0.0096227/step, 25.7969 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40349000 1919.2752 10526.6446 6837.9722 77.6652 -81193.9037 411.5611 0.0000 0.0000 24265.7233 -37155.0621 308.3720 -61420.7854 -36981.9816 309.7377 -355.7551 -349.9569 349439.9827 -0.4352 -0.0515 PRESSURE: 40349500 -658.398 34.0591 65.1245 34.0591 -55.1193 79.6841 65.1245 79.6841 -623.207 GPRESSURE: 40349500 -546.625 149.126 78.311 -128.399 -132.655 123.604 -31.5413 -69.1173 -574.317 PRESSAVG: 40349500 7.27639 45.5627 21.1326 45.5627 49.0597 8.40055 21.1326 8.40055 3.52031 GPRESSAVG: 40349500 7.63373 45.8668 19.9216 45.1636 49.2097 8.99565 20.0929 8.85729 1.94635 TIMING: 40349500 CPU: 16134.1, 0.00964906/step Wall: 16134.1, 0.00964906/step, 25.8662 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40349500 1934.8311 10559.0685 6899.5560 93.9280 -81396.3438 553.7825 0.0000 0.0000 24411.5028 -36943.6748 310.2246 -61355.1776 -36771.4365 310.1187 -445.5746 -417.8657 349475.0935 19.9521 19.5966 LDB: ============= START OF LOAD BALANCING ============== 16138.2 LDB: ============== END OF LOAD BALANCING =============== 16138.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16138.2 LDB: ============= START OF LOAD BALANCING ============== 16138.5 LDB: Largest compute 2466 load 0.044877 is 13.6% of average load 0.328937 LDB: Average compute 0.012430 is 3.8% of average load 0.328937 LDB: TIME 16138.5 LOAD: AVG 0.328937 MAX 0.350807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16138.5 LOAD: AVG 0.328937 MAX 0.350807 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16138.5 LOAD: AVG 0.328937 MAX 0.347462 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16138.6 LDB: =============== DONE WITH MIGRATION ================ 16138.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40350000 -281.765 160.633 8.86807 160.633 40.0088 52.0002 8.86807 52.0002 -57.8033 GPRESSURE: 40350000 -268.623 73.5575 115.617 120.832 87.1285 25.73 53.8706 55.7715 -67.5155 PRESSAVG: 40350000 -10.501 68.4577 32.3218 68.4577 -7.11097 19.2515 32.3218 19.2515 -5.62757 GPRESSAVG: 40350000 -10.5597 67.8481 31.6685 66.5013 -6.59542 20.7821 34.4366 20.0416 -4.99723 TIMING: 40350000 CPU: 16138.9, 0.00966064/step Wall: 16138.9, 0.00966064/step, 25.8959 hours remaining, 3902.511719 MB of memory 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 1913.5260 10269.9143 6890.0997 94.0029 -81698.6134 790.1314 0.0000 0.0000 24466.1042 -37274.8349 310.9184 -61740.9391 -37090.3851 309.5188 -99.8533 -83.0034 350724.6017 -7.7465 -7.3841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40350000 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: 40350500 -386.672 94.4387 23.4742 94.4387 13.9357 52.4942 23.4742 52.4942 -394.793 GPRESSURE: 40350500 -349.972 -75.5735 154.514 37.8115 -45.1366 1.21456 -142.064 -27.7874 -277.364 PRESSAVG: 40350500 24.6205 -27.6897 21.637 -27.6897 9.18501 56.6433 21.637 56.6433 14.505 GPRESSAVG: 40350500 24.0196 -28.408 23.3693 -28.054 9.98803 57.6222 19.7702 55.8682 15.2472 TIMING: 40350500 CPU: 16143.7, 0.0097089/step Wall: 16143.7, 0.0097089/step, 26.0239 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40350500 1952.1903 10354.6603 6898.5934 88.3151 -81591.6487 614.6461 0.0000 0.0000 24482.6847 -37200.5588 311.1291 -61683.2435 -37029.8005 309.2071 -255.8430 -224.1574 350456.4817 16.1035 16.4183 PRESSURE: 40351000 -163.29 261.097 2.46245 261.097 -227.535 64.4686 2.46245 64.4686 -135.811 GPRESSURE: 40351000 -172.909 202.233 106.498 70.1913 -195.207 -88.4015 122.079 75.3144 -55.1646 PRESSAVG: 40351000 0.567284 6.22815 -28.6089 6.22815 -17.0729 -37.3208 -28.6089 -37.3208 -4.08536 GPRESSAVG: 40351000 1.75132 4.27411 -27.7496 6.46023 -17.1468 -39.0581 -27.361 -34.8106 -4.297 TIMING: 40351000 CPU: 16148.6, 0.00962674/step Wall: 16148.6, 0.00962674/step, 25.8023 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40351000 1890.2508 10389.1157 6844.8213 104.7916 -81346.4062 537.5844 0.0000 0.0000 24324.0861 -37255.7563 309.1137 -61579.8424 -37088.6599 309.3977 -175.5454 -141.0935 350792.5134 -6.8637 -6.5641 LDB: ============= START OF LOAD BALANCING ============== 16153.6 LDB: ============== END OF LOAD BALANCING =============== 16153.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16153.6 LDB: ============= START OF LOAD BALANCING ============== 16154 LDB: Largest compute 2466 load 0.043715 is 13.2% of average load 0.330881 LDB: Average compute 0.012477 is 3.8% of average load 0.330881 LDB: TIME 16154 LOAD: AVG 0.330881 MAX 0.354885 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16154 LOAD: AVG 0.330881 MAX 0.354885 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16154 LOAD: AVG 0.330881 MAX 0.35014 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16154 LDB: =============== DONE WITH MIGRATION ================ 16154 Info: useSync: 1 useProxySync: 0 PRESSURE: 40351500 132.703 50.7255 265.813 50.7255 357.629 -164.171 265.813 -164.171 611.783 GPRESSURE: 40351500 201.376 -52.205 329.421 160.273 320.665 20.9648 105.041 -76.5132 607.253 PRESSAVG: 40351500 -4.17089 17.8926 -10.4098 17.8926 3.01128 -41.9616 -10.4098 -41.9616 -4.03612 GPRESSAVG: 40351500 -4.06722 20.3224 -9.64618 18.939 2.58859 -40.5686 -11.4119 -42.3172 -2.82588 TIMING: 40351500 CPU: 16153.4, 0.00966029/step Wall: 16153.4, 0.00966029/step, 25.8909 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40351500 1854.9777 10450.5170 6806.4984 80.6047 -81755.4408 871.3262 0.0000 0.0000 24566.1737 -37125.3430 312.1901 -61691.5167 -36944.7556 310.0532 367.3719 376.4313 349664.4494 -1.7319 -1.4348 PRESSURE: 40352000 -440.995 -112.842 -115.65 -112.842 312.713 200.064 -115.65 200.064 -246.435 GPRESSURE: 40352000 -378.753 -277.729 -193.178 -56.2477 215.398 195.953 -221.257 179.131 -193.962 PRESSAVG: 40352000 12.6645 17.3623 -44.0868 17.3623 13.4342 -7.8005 -44.0868 -7.8005 -11.6355 GPRESSAVG: 40352000 14.3524 18.032 -44.1093 18.3876 11.9672 -9.16825 -44.4087 -7.31788 -13.373 TIMING: 40352000 CPU: 16158.2, 0.00965104/step Wall: 16158.2, 0.00965104/step, 25.8648 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40352000 1892.0334 10523.6272 6869.2046 87.6550 -81556.0957 618.3489 0.0000 0.0000 24430.1218 -37135.1048 310.4612 -61565.2266 -36955.6528 310.5387 -124.9056 -119.1059 349294.7689 4.8211 4.3155 PRESSURE: 40352500 -188.695 -371.016 -251.71 -371.016 258.243 -31.011 -251.71 -31.011 -306.805 GPRESSURE: 40352500 -52.7905 -199.059 -207.062 -432.901 260.284 -63.2296 -224.669 52.0854 -384.78 PRESSAVG: 40352500 -29.6755 -41.7171 -38.9173 -41.7171 42.5522 38.3047 -38.9173 38.3047 -12.2536 GPRESSAVG: 40352500 -29.4553 -42.9729 -37.5807 -41.8988 44.1736 37.1098 -41.1938 39.2451 -12.9338 TIMING: 40352500 CPU: 16163, 0.00964287/step Wall: 16163, 0.00964287/step, 25.8415 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40352500 1899.3250 10464.9060 6910.4569 95.6962 -81759.5257 763.6567 0.0000 0.0000 24445.7419 -37179.7430 310.6597 -61625.4849 -36995.7328 309.9238 -79.0858 -59.0954 350528.3093 0.2077 0.5948 LDB: ============= START OF LOAD BALANCING ============== 16169.1 LDB: ============== END OF LOAD BALANCING =============== 16169.1 LDB: =============== DONE WITH MIGRATION ================ 16169.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16169.4 LDB: Largest compute 2463 load 0.041521 is 12.6% of average load 0.330368 LDB: Average compute 0.012462 is 3.8% of average load 0.330368 LDB: TIME 16169.4 LOAD: AVG 0.330368 MAX 0.357902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16169.5 LOAD: AVG 0.330368 MAX 0.357902 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16169.5 LOAD: AVG 0.330368 MAX 0.34978 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16169.5 LDB: =============== DONE WITH MIGRATION ================ 16169.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40353000 850.843 -34.537 82.0197 -34.537 378.437 -86.948 82.0197 -86.948 454.97 GPRESSURE: 40353000 834.104 144.526 -8.15995 -30.9243 357.116 -78.6695 187.92 55.008 529.864 PRESSAVG: 40353000 -13.373 -22.0072 1.75245 -22.0072 -12.8246 -6.11525 1.75245 -6.11525 12.5327 GPRESSAVG: 40353000 -12.4554 -21.6368 2.82072 -23.125 -13.4954 -5.86098 0.64141 -4.47372 10.7402 TIMING: 40353000 CPU: 16167.8, 0.00964328/step Wall: 16167.8, 0.00964328/step, 25.8413 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40353000 1856.2438 10431.5736 6788.8418 87.9638 -81411.3126 613.1352 0.0000 0.0000 24625.8766 -37007.6778 312.9488 -61633.5544 -36837.1719 310.5894 561.4167 573.6946 349640.7346 -4.5550 -5.0702 PRESSURE: 40353500 107.035 64.4302 -552.941 64.4302 302.139 -67.2241 -552.941 -67.2241 -207.45 GPRESSURE: 40353500 193.088 2.81905 -375.533 -40.1765 229.458 18.2775 -212.525 -59.5439 -155.795 PRESSAVG: 40353500 1.57099 51.2153 -16.651 51.2153 22.1693 -14.0488 -16.651 -14.0488 -17.8085 GPRESSAVG: 40353500 1.94352 51.4182 -16.1995 51.1899 22.6509 -11.6895 -16.2078 -15.4333 -17.7441 TIMING: 40353500 CPU: 16172.7, 0.0096673/step Wall: 16172.7, 0.0096673/step, 25.9043 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40353500 1916.5279 10499.0310 6857.1526 95.2938 -81575.0016 700.8731 0.0000 0.0000 24363.7347 -37142.3887 309.6175 -61506.1234 -36967.4221 310.0386 67.2415 88.9169 348995.4009 1.9773 2.2834 PRESSURE: 40354000 647.584 238.652 319.4 238.652 155.525 -148.534 319.4 -148.534 247.988 GPRESSURE: 40354000 620.685 288.465 219.791 412.343 90.9384 -149.794 229.27 -266.227 372.214 PRESSAVG: 40354000 14.4382 91.8098 -3.018 91.8098 6.05228 -24.6463 -3.018 -24.6463 0.99377 GPRESSAVG: 40354000 13.2554 93.3421 -1.6865 92.2088 5.39218 -26.1273 -5.18521 -22.0036 1.29933 TIMING: 40354000 CPU: 16177.5, 0.00968661/step Wall: 16177.5, 0.00968661/step, 25.9547 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40354000 1845.5528 10508.8112 6855.4248 96.2789 -81725.4040 621.7247 0.0000 0.0000 24447.1254 -37350.4861 310.6773 -61797.6115 -37176.1492 309.7623 350.3657 361.2792 348129.0216 7.1614 6.6490 PRESSURE: 40354500 280.145 -5.55483 33.0724 -5.55483 275.503 361.878 33.0724 361.878 -323.687 GPRESSURE: 40354500 403.422 -13.2235 93.4356 82.9554 223.816 360.513 -93.7529 213.24 -348.195 PRESSAVG: 40354500 68.9802 45.2176 94.7902 45.2176 -27.866 43.7694 94.7902 43.7694 -47.1698 GPRESSAVG: 40354500 69.9118 44.4953 94.0264 45.6873 -26.5497 45.2522 96.9363 44.5876 -47.7888 TIMING: 40354500 CPU: 16182.4, 0.00970911/step Wall: 16182.4, 0.00970911/step, 26.0137 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40354500 1829.2244 10475.0282 6875.8576 93.6984 -81650.2152 681.8847 0.0000 0.0000 24291.8855 -37402.6363 308.7044 -61694.5219 -37225.3750 308.8904 77.3199 93.0141 351203.4872 -2.0185 -1.4756 LDB: ============= START OF LOAD BALANCING ============== 16184.6 LDB: ============== END OF LOAD BALANCING =============== 16184.6 LDB: =============== DONE WITH MIGRATION ================ 16184.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16185 LDB: Largest compute 2466 load 0.040985 is 12.4% of average load 0.329648 LDB: Average compute 0.012420 is 3.8% of average load 0.329648 LDB: TIME 16185 LOAD: AVG 0.329648 MAX 0.353571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16185 LOAD: AVG 0.329648 MAX 0.353571 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16185 LOAD: AVG 0.329648 MAX 0.348694 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16185 LDB: =============== DONE WITH MIGRATION ================ 16185 Info: useSync: 1 useProxySync: 0 PRESSURE: 40355000 397.176 17.6073 154.346 17.6073 -73.8902 -35.7894 154.346 -35.7894 -391.936 GPRESSURE: 40355000 417.191 -20.4758 -40.285 -10.0993 18.3277 -35.4555 168.824 61.236 -394.851 PRESSAVG: 40355000 12.75 18.9599 18.5378 18.9599 -62.9166 3.21929 18.5378 3.21929 4.51308 GPRESSAVG: 40355000 11.3869 19.9709 16.8045 18.6179 -62.5613 4.19219 21.0998 3.65046 6.63096 TIMING: 40355000 CPU: 16187.2, 0.00971348/step Wall: 16187.2, 0.00971348/step, 26.024 hours remaining, 3902.511719 MB of memory 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 1876.7863 10529.8136 6857.8133 86.5549 -81403.0824 529.2463 0.0000 0.0000 24283.1310 -37239.7371 308.5932 -61522.8681 -37067.4921 309.2362 -22.8834 13.5558 349958.2442 -15.2178 -14.8478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40355000 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: 40355500 -61.4027 352.593 23.9086 352.593 -323.558 -422.667 23.9086 -422.667 -290.818 GPRESSURE: 40355500 -57.1862 260.982 60.2812 275.302 -259.777 -279.017 10.5012 -335.563 -270.328 PRESSAVG: 40355500 74.9586 37.0228 -47.4119 37.0228 43.6356 -36.4749 -47.4119 -36.4749 -9.26506 GPRESSAVG: 40355500 74.9014 35.9474 -46.6728 37.0912 41.4169 -35.8676 -50.6605 -37.3239 -7.97874 TIMING: 40355500 CPU: 16192.1, 0.00976984/step Wall: 16192.1, 0.00976984/step, 26.1737 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40355500 1894.0629 10505.1863 6865.1624 89.4513 -81686.4895 559.6284 0.0000 0.0000 24503.2437 -37269.7544 311.3904 -61772.9980 -37089.5823 310.1180 -225.2597 -195.7640 349053.8312 36.4431 36.1132 PRESSURE: 40356000 656.29 -320.849 -173.407 -320.849 452.88 291.075 -173.407 291.075 652.216 GPRESSURE: 40356000 768.425 -282.052 -238.355 -133.254 382.606 286.115 -184.367 266.095 654.928 PRESSAVG: 40356000 4.09608 -14.5443 -29.888 -14.5443 33.1765 -16.8094 -29.888 -16.8094 -32.649 GPRESSAVG: 40356000 4.06859 -15.4971 -30.2905 -13.7847 33.3192 -17.4988 -28.8405 -16.3382 -32.1523 TIMING: 40356000 CPU: 16196.9, 0.009638/step Wall: 16196.9, 0.009638/step, 25.8191 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40356000 1908.2021 10434.2935 6815.7529 94.2229 -81432.3091 502.7963 0.0000 0.0000 24368.2387 -37308.8027 309.6747 -61677.0414 -37126.3685 309.7287 587.1287 601.9863 348534.1433 1.5412 1.7451 LDB: ============= START OF LOAD BALANCING ============== 16200.1 LDB: ============== END OF LOAD BALANCING =============== 16200.1 LDB: =============== DONE WITH MIGRATION ================ 16200.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16200.5 LDB: Largest compute 2464 load 0.042814 is 13.0% of average load 0.330157 LDB: Average compute 0.012476 is 3.8% of average load 0.330157 LDB: TIME 16200.5 LOAD: AVG 0.330157 MAX 0.360209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16200.5 LOAD: AVG 0.330157 MAX 0.360209 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16200.5 LOAD: AVG 0.330157 MAX 0.349623 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16200.5 LDB: =============== DONE WITH MIGRATION ================ 16200.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40356500 341.844 44.2223 38.3456 44.2223 471.8 95.819 38.3456 95.819 209.575 GPRESSURE: 40356500 471.925 -66.1562 164.856 138.393 465.868 38.6923 -26.4011 -19.1385 154.049 PRESSAVG: 40356500 25.8721 2.68613 0.0818 2.68613 -35.7107 -23.3946 0.0818 -23.3946 -6.39191 GPRESSAVG: 40356500 25.1149 1.84472 2.26228 1.09377 -35.5077 -22.5344 -1.29071 -21.7855 -7.11124 TIMING: 40356500 CPU: 16201.8, 0.00970333/step Wall: 16201.8, 0.00970333/step, 25.9928 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40356500 1855.9917 10458.7961 6836.3767 91.3841 -81404.0781 555.3196 0.0000 0.0000 24377.7856 -37228.4243 309.7961 -61606.2098 -37043.7582 309.3953 341.0730 363.9474 348842.4364 -5.4102 -5.8347 PRESSURE: 40357000 440.974 64.8794 -410.545 64.8794 -58.2683 214.248 -410.545 214.248 187.676 GPRESSURE: 40357000 505.281 238.58 -370.234 93.5391 -179.478 227.334 -250.126 219.14 330.342 PRESSAVG: 40357000 -45.6971 -9.6743 -2.70333 -9.6743 108.909 -46.6957 -2.70333 -46.6957 -22.4926 GPRESSAVG: 40357000 -45.1437 -9.82457 -3.55214 -8.874 109.237 -45.2964 -3.96863 -47.0598 -21.9676 TIMING: 40357000 CPU: 16206.6, 0.00970137/step Wall: 16206.6, 0.00970137/step, 25.9862 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40357000 1872.3313 10480.3808 6854.3462 106.5559 -81342.3970 643.2274 0.0000 0.0000 24340.4797 -37045.0757 309.3220 -61385.5554 -36869.2771 310.3456 190.1274 218.7151 349515.7668 13.5730 14.0419 PRESSURE: 40357500 -93.6125 181.801 174.696 181.801 -31.84 -108.847 174.696 -108.847 -280.786 GPRESSURE: 40357500 -79.795 199.679 95.7534 182.645 -152.594 17.8941 256.636 -175.865 -89.1749 PRESSAVG: 40357500 2.3909 -19.011 -26.341 -19.011 15.7058 0.156805 -26.341 0.156805 -4.88054 GPRESSAVG: 40357500 3.10218 -17.6708 -26.4731 -16.4534 16.2844 -2.341 -26.0948 -1.20356 -4.61448 TIMING: 40357500 CPU: 16211.5, 0.00963709/step Wall: 16211.5, 0.00963709/step, 25.8127 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40357500 1878.4025 10526.7478 6912.5703 97.4382 -81393.2322 592.1219 0.0000 0.0000 24480.8220 -36905.1295 311.1055 -61385.9515 -36730.1414 310.9088 -135.4127 -107.1881 349791.2553 4.4054 4.9240 LDB: ============= START OF LOAD BALANCING ============== 16215.6 LDB: ============== END OF LOAD BALANCING =============== 16215.6 LDB: =============== DONE WITH MIGRATION ================ 16215.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16216 LDB: Largest compute 2464 load 0.044219 is 13.4% of average load 0.330508 LDB: Average compute 0.012480 is 3.8% of average load 0.330508 LDB: TIME 16216 LOAD: AVG 0.330508 MAX 0.357389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16216 LOAD: AVG 0.330508 MAX 0.357389 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16216 LOAD: AVG 0.330508 MAX 0.350018 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16216 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16216 PRESSURE: 40358000 229.783 205.745 144.707 205.745 -176.738 30.5036 144.707 30.5036 -10.0297 GPRESSURE: 40358000 179.653 239.362 234.387 220.53 -148.356 -103.14 132.461 -83.2206 63.6666 PRESSAVG: 40358000 69.5564 -8.98901 6.90822 -8.98901 -31.7318 -30.4847 6.90822 -30.4847 15.6588 GPRESSAVG: 40358000 70.4978 -7.47901 5.85994 -7.96481 -31.5012 -28.2956 7.70552 -29.4396 14.9421 TIMING: 40358000 CPU: 16216.3, 0.00969902/step Wall: 16216.3, 0.00969902/step, 25.9772 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40358000 1890.7155 10672.1483 6857.6799 96.2461 -81128.4294 408.5641 0.0000 0.0000 24476.4862 -36726.5894 311.0504 -61203.0756 -36560.9928 311.5842 14.3387 31.6545 350468.9141 17.8278 17.9796 PRESSURE: 40358500 -555.277 64.7317 -5.4752 64.7317 -304.601 -167.118 -5.4752 -167.118 -434.926 GPRESSURE: 40358500 -461.853 121.899 -33.9929 129.126 -292.033 -294.22 3.37846 -175.322 -487.181 PRESSAVG: 40358500 -28.3624 36.6997 -11.3996 36.6997 60.6584 -45.6133 -11.3996 -45.6133 -8.94551 GPRESSAVG: 40358500 -27.017 36.2366 -12.4908 36.2104 59.613 -44.9916 -11.4072 -45.848 -8.53565 TIMING: 40358500 CPU: 16221.1, 0.00961327/step Wall: 16221.1, 0.00961327/step, 25.7462 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40358500 1941.0545 10437.8844 6931.0754 84.4032 -81121.8229 416.9576 0.0000 0.0000 24412.9590 -36897.4888 310.2431 -61310.4478 -36728.7293 311.9359 -431.6012 -413.6891 351446.6308 7.7835 8.0201 PRESSURE: 40359000 44.8972 167.792 -99.086 167.792 49.5351 -11.9467 -99.086 -11.9467 -353.835 GPRESSURE: 40359000 71.3544 238.941 -126.331 93.0296 96.1288 -72.8855 -88.7985 91.9669 -406.292 PRESSAVG: 40359000 -14.3994 54.5959 1.66869 54.5959 -0.317883 21.8465 1.66869 21.8465 -0.48642 GPRESSAVG: 40359000 -13.9369 52.8545 2.37632 55.5755 0.168124 21.1665 1.56685 21.2893 -3.82864 TIMING: 40359000 CPU: 16225.9, 0.0096065/step Wall: 16225.9, 0.0096065/step, 25.7267 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40359000 1871.6048 10504.2716 6885.4691 86.1683 -81323.5434 629.0231 0.0000 0.0000 24383.2824 -36963.7240 309.8659 -61347.0065 -36791.9079 311.6690 -86.4675 -79.6029 349983.3478 -5.0679 -5.8658 LDB: ============= START OF LOAD BALANCING ============== 16231 LDB: ============== END OF LOAD BALANCING =============== 16231 LDB: =============== DONE WITH MIGRATION ================ 16231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16231.4 LDB: Largest compute 2653 load 0.043292 is 13.1% of average load 0.330681 LDB: Average compute 0.012495 is 3.8% of average load 0.330681 LDB: TIME 16231.4 LOAD: AVG 0.330681 MAX 0.363711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16231.4 LOAD: AVG 0.330681 MAX 0.363711 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16231.4 LOAD: AVG 0.330681 MAX 0.350028 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16231.4 LDB: =============== DONE WITH MIGRATION ================ 16231.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40359500 -212.578 214.776 -288.074 214.776 678.94 -153.349 -288.074 -153.349 -498.879 GPRESSURE: 40359500 -213.355 176.331 -170.071 357.55 665.031 -193.058 -273.207 -29.2133 -429.697 PRESSAVG: 40359500 3.8666 24.6484 50.9291 24.6484 12.2211 -20.056 50.9291 -20.056 -14.6012 GPRESSAVG: 40359500 4.64436 24.9511 51.2419 24.921 12.3432 -20.8277 50.6614 -22.0852 -14.7137 TIMING: 40359500 CPU: 16230.8, 0.00971082/step Wall: 16230.8, 0.00971082/step, 26.0048 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40359500 1881.6385 10442.2840 6867.5474 81.3661 -81365.1111 622.2147 0.0000 0.0000 24200.6166 -37269.4438 307.5446 -61470.0603 -37088.3607 309.9220 -10.8390 7.3266 350775.5089 0.4955 0.7579 PRESSURE: 40360000 184.834 54.9623 -67.1602 54.9623 255.671 -80.0724 -67.1602 -80.0724 24.892 GPRESSURE: 40360000 190.106 111.765 28.4765 65.1572 284.873 -23.5741 -63.5057 -68.4679 71.6086 PRESSAVG: 40360000 -0.811053 29.9204 0.787576 29.9204 -18.2081 64.2878 0.787576 64.2878 20.6288 GPRESSAVG: 40360000 -1.45106 30.5656 -0.739032 30.6977 -18.1607 63.2649 1.92678 65.1882 19.9808 TIMING: 40360000 CPU: 16235.6, 0.00968065/step Wall: 16235.6, 0.00968065/step, 25.9226 hours remaining, 3902.511719 MB of memory 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 1896.5112 10406.7935 6823.0524 87.6262 -81238.2048 537.9202 0.0000 0.0000 24327.4478 -37158.8535 309.1564 -61486.3014 -36983.0215 310.2254 155.1324 182.1958 349896.1112 0.5365 0.1230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40360000 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: 40360500 189.244 152.356 131.12 152.356 225.62 -28.2521 131.12 -28.2521 -39.4065 GPRESSURE: 40360500 203.212 246.542 257.672 -19.4927 234.706 109.606 42.7643 -89.3302 50.912 PRESSAVG: 40360500 45.768 -20.6802 17.0904 -20.6802 35.5975 51.0155 17.0904 51.0155 4.85419 GPRESSAVG: 40360500 43.9744 -19.1153 18.9394 -21.0002 38.1459 51.5024 15.0786 51.2713 3.82534 TIMING: 40360500 CPU: 16240.5, 0.00981997/step Wall: 16240.5, 0.00981996/step, 26.2943 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40360500 1899.5822 10416.6495 6835.1683 90.9632 -81240.8480 530.0805 0.0000 0.0000 24574.4082 -36893.9959 312.2948 -61468.4041 -36725.3367 310.6827 125.1522 162.9432 349844.3635 28.7399 28.6485 LDB: ============= START OF LOAD BALANCING ============== 16246.6 LDB: ============== END OF LOAD BALANCING =============== 16246.6 LDB: =============== DONE WITH MIGRATION ================ 16246.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16247 LDB: Largest compute 210 load 0.042159 is 12.7% of average load 0.331377 LDB: Average compute 0.012444 is 3.8% of average load 0.331377 LDB: TIME 16247 LOAD: AVG 0.331377 MAX 0.362676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16247 LOAD: AVG 0.331377 MAX 0.362676 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16247 LOAD: AVG 0.331377 MAX 0.350975 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16247 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16247 PRESSURE: 40361000 637.082 131.639 108.828 131.639 96.727 -23.7532 108.828 -23.7532 557.818 GPRESSURE: 40361000 644.703 92.2444 80.6274 117.17 149.14 17.2232 120.338 161.077 601.619 PRESSAVG: 40361000 55.6078 -32.299 28.437 -32.299 -53.3174 21.7715 28.437 21.7715 20.5359 GPRESSAVG: 40361000 57.2337 -32.6589 27.7482 -32.6786 -56.6076 21.0091 28.637 22.564 22.6494 TIMING: 40361000 CPU: 16245.4, 0.00971519/step Wall: 16245.4, 0.0097152/step, 26.0124 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40361000 1887.1152 10347.7202 6880.0742 87.9786 -81362.8613 763.9143 0.0000 0.0000 24438.2080 -36957.8507 310.5639 -61396.0587 -36777.6863 310.9452 430.5425 465.1541 350467.2594 7.6088 7.7585 PRESSURE: 40361500 -61.3689 137.837 75.3056 137.837 -190.639 174.424 75.3056 174.424 292.768 GPRESSURE: 40361500 -131.469 -77.8439 -82.0269 196.875 -38.3178 20.341 94.3251 26.282 281.831 PRESSAVG: 40361500 60.7834 -41.0849 -36.7221 -41.0849 -49.3148 -26.1666 -36.7221 -26.1666 -5.02472 GPRESSAVG: 40361500 61.0561 -44.7248 -36.6214 -40.6961 -48.3282 -23.8729 -36.8624 -25.3455 -5.75168 TIMING: 40361500 CPU: 16250.2, 0.0096698/step Wall: 16250.2, 0.0096698/step, 25.8895 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40361500 1950.8949 10411.4735 6898.0479 94.2821 -81362.2328 412.4910 0.0000 0.0000 24379.8422 -37215.2011 309.8222 -61595.0434 -37034.5140 310.1392 13.5868 37.3481 350332.9146 2.1479 2.3254 PRESSURE: 40362000 -121.409 -4.83195 268.362 -4.83195 -136.924 -300.7 268.362 -300.7 160.392 GPRESSURE: 40362000 -104.214 -56.4545 289.549 131.947 -74.6582 -172.776 -74.3051 -420.938 182.251 PRESSAVG: 40362000 -13.6918 -39.1921 32.2293 -39.1921 30.3218 -29.3362 32.2293 -29.3362 1.27075 GPRESSAVG: 40362000 -14.3119 -39.2034 32.8068 -39.368 30.5983 -28.4245 31.2076 -28.933 -0.539074 TIMING: 40362000 CPU: 16255.1, 0.00976465/step Wall: 16255.1, 0.00976465/step, 26.1421 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40362000 1913.1069 10438.8506 6879.7276 97.5002 -81555.8212 663.8855 0.0000 0.0000 24333.1857 -37229.5646 309.2293 -61562.7503 -37052.1610 309.3072 -32.6468 1.1262 350470.2700 5.9669 5.2491 PRESSURE: 40362500 128.986 -215.021 206.32 -215.021 80.2048 -316.986 206.32 -316.986 87.6833 GPRESSURE: 40362500 181.481 -125.543 234.106 -232.156 15.479 -144.401 281.843 -226.04 141.9 PRESSAVG: 40362500 -0.218787 -7.55276 -3.13204 -7.55276 -26.6589 -29.3229 -3.13204 -29.3229 13.5054 GPRESSAVG: 40362500 -0.890802 -7.91973 -3.45983 -6.64957 -24.8765 -28.8634 -0.539186 -27.5943 13.7785 TIMING: 40362500 CPU: 16260, 0.00970108/step Wall: 16260, 0.00970108/step, 25.9706 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40362500 1903.9236 10493.1208 6819.8362 81.3813 -81299.4979 633.6481 0.0000 0.0000 24309.7332 -37057.8549 308.9313 -61367.5881 -36893.8792 309.5194 98.9582 112.9532 351496.3853 -4.4574 -3.9963 LDB: ============= START OF LOAD BALANCING ============== 16262.1 LDB: ============== END OF LOAD BALANCING =============== 16262.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16262.1 LDB: ============= START OF LOAD BALANCING ============== 16262.5 LDB: Largest compute 232 load 0.044830 is 13.6% of average load 0.329242 LDB: Average compute 0.012430 is 3.8% of average load 0.329242 LDB: TIME 16262.5 LOAD: AVG 0.329242 MAX 0.359807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16262.5 LOAD: AVG 0.329242 MAX 0.359807 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16262.5 LOAD: AVG 0.329242 MAX 0.348688 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16262.5 LDB: =============== DONE WITH MIGRATION ================ 16262.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40363000 -184.179 -27.289 222.776 -27.289 -627.514 280.286 222.776 280.286 -515.07 GPRESSURE: 40363000 -118.413 23.3958 292.397 -71.9269 -561.678 180.985 30.6015 237.271 -587.755 PRESSAVG: 40363000 45.8477 -21.3349 11.4537 -21.3349 -66.0714 6.38429 11.4537 6.38429 -5.30192 GPRESSAVG: 40363000 45.1957 -23.4129 12.6864 -21.9872 -67.1411 8.00978 9.4964 6.28895 -5.81849 TIMING: 40363000 CPU: 16264.8, 0.00976299/step Wall: 16264.8, 0.00976299/step, 26.135 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40363000 1897.1670 10333.5291 6930.7378 90.4721 -81336.5695 471.8195 0.0000 0.0000 24451.3132 -37161.5307 310.7305 -61612.8439 -36981.9980 309.8562 -442.2542 -422.6157 351616.0028 -8.5086 -9.2546 PRESSURE: 40363500 730.346 118.521 -170.789 118.521 -754.076 207.613 -170.789 207.613 483.325 GPRESSURE: 40363500 713.707 -97.3035 -106.745 17.4135 -619.62 258.64 31.3711 6.60989 449.829 PRESSAVG: 40363500 72.7324 -72.7873 -16.9676 -72.7873 -114.257 1.34063 -16.9676 1.34063 4.15446 GPRESSAVG: 40363500 70.3147 -73.5272 -17.149 -73.8639 -112.96 0.802687 -17.2876 0.381 6.22618 TIMING: 40363500 CPU: 16269.7, 0.00967861/step Wall: 16269.7, 0.00967861/step, 25.9078 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40363500 1894.2521 10464.7062 6870.7618 95.5208 -81265.3169 645.5632 0.0000 0.0000 24379.6186 -36914.8943 309.8194 -61294.5129 -36735.0003 309.8857 153.1981 181.3054 350054.4067 -12.4567 -12.1399 PRESSURE: 40364000 142.564 24.8542 427.295 24.8542 344.985 -161.447 427.295 -161.447 602.982 GPRESSURE: 40364000 221.254 55.027 521.38 9.81165 264.87 26.8419 317.596 -229.159 636.912 PRESSAVG: 40364000 -25.9007 -3.02395 -41.3585 -3.02395 46.1022 -36.5571 -41.3585 -36.5571 10.3018 GPRESSAVG: 40364000 -26.0068 -1.44638 -41.2719 -2.65566 47.6301 -36.77 -40.6721 -36.9622 9.78698 TIMING: 40364000 CPU: 16274.6, 0.0097887/step Wall: 16274.6, 0.0097887/step, 26.2011 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40364000 1897.4287 10557.9447 6879.1776 93.9625 -81513.1542 585.4783 0.0000 0.0000 24532.5336 -36966.6290 311.7626 -61499.1625 -36792.6666 310.7268 363.5104 374.3453 348877.9487 10.1678 10.4701 LDB: ============= START OF LOAD BALANCING ============== 16277.7 LDB: ============== END OF LOAD BALANCING =============== 16277.7 LDB: =============== DONE WITH MIGRATION ================ 16277.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16278.1 LDB: Largest compute 2648 load 0.042088 is 12.7% of average load 0.330183 LDB: Average compute 0.012461 is 3.8% of average load 0.330183 LDB: TIME 16278.1 LOAD: AVG 0.330183 MAX 0.362289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16278.1 LOAD: AVG 0.330183 MAX 0.362289 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16278.1 LOAD: AVG 0.330183 MAX 0.349364 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16278.1 LDB: =============== DONE WITH MIGRATION ================ 16278.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40364500 -253.005 190.087 314.292 190.087 211.473 -50.1566 314.292 -50.1566 48.5027 GPRESSURE: 40364500 -173.732 239.857 217.303 -78.2051 270.936 102.184 252.591 101.851 17.4712 PRESSAVG: 40364500 42.5205 -32.9515 7.15348 -32.9515 -66.1818 45.1267 7.15348 45.1267 18.7393 GPRESSAVG: 40364500 40.3279 -34.0246 6.29818 -31.8586 -65.8589 45.0934 7.46643 45.1608 20.6062 TIMING: 40364500 CPU: 16279.5, 0.00980244/step Wall: 16279.5, 0.00980244/step, 26.2365 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40364500 1941.5001 10381.9653 6840.5901 91.1703 -81411.4443 566.3924 0.0000 0.0000 24568.7225 -37021.1036 312.2225 -61589.8261 -36845.1028 310.3832 2.3235 38.2250 348886.1024 -1.6406 -1.6416 PRESSURE: 40365000 -26.1607 -157.284 -237.435 -157.284 -57.5547 38.9662 -237.435 38.9662 -121.685 GPRESSURE: 40365000 -38.8582 -120.114 -252.967 56.0904 40.2109 146.982 -161.48 -73.9049 -127.813 PRESSAVG: 40365000 33.1097 -27.3326 39.4547 -27.3326 -24.1633 -49.3139 39.4547 -49.3139 2.05082 GPRESSAVG: 40365000 33.7628 -27.6656 39.4496 -27.1838 -26.1274 -49.3384 42.9382 -49.9432 1.30089 TIMING: 40365000 CPU: 16284.4, 0.00984984/step Wall: 16284.4, 0.00984984/step, 26.362 hours remaining, 3902.511719 MB of memory 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 1930.0781 10543.3044 6875.3126 81.8620 -81604.8792 570.9101 0.0000 0.0000 24766.4311 -36836.9809 314.7350 -61603.4120 -36663.5739 310.7417 -68.4669 -42.1533 349077.0504 3.6657 2.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40365000 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: 40365500 -520.843 22.7872 -289.292 22.7872 -807.397 -114.929 -289.292 -114.929 -314.986 GPRESSURE: 40365500 -554.759 67.6845 -333.249 -18.5481 -822.848 -39.5024 -273.011 -142.65 -170.787 PRESSAVG: 40365500 44.0197 -25.8451 39.2648 -25.8451 -34.3267 -4.39337 39.2648 -4.39337 -37.4821 GPRESSAVG: 40365500 46.4753 -27.0654 39.0523 -26.238 -36.4307 -5.02078 37.9148 -3.09746 -37.7733 TIMING: 40365500 CPU: 16289.3, 0.00988515/step Wall: 16289.3, 0.00988515/step, 26.4551 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40365500 1875.7480 10568.9352 6872.3562 97.8705 -81497.8463 508.2256 0.0000 0.0000 24524.2210 -37050.4897 311.6570 -61574.7107 -36866.5706 311.0359 -547.7418 -516.1311 350208.7350 -9.2631 -9.2429 LDB: ============= START OF LOAD BALANCING ============== 16293.5 LDB: ============== END OF LOAD BALANCING =============== 16293.5 LDB: =============== DONE WITH MIGRATION ================ 16293.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16293.9 LDB: Largest compute 2464 load 0.043875 is 13.3% of average load 0.330042 LDB: Average compute 0.012477 is 3.8% of average load 0.330042 LDB: TIME 16293.9 LOAD: AVG 0.330042 MAX 0.358249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16293.9 LOAD: AVG 0.330042 MAX 0.358249 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16293.9 LOAD: AVG 0.330042 MAX 0.3494 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16293.9 LDB: =============== DONE WITH MIGRATION ================ 16293.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40366000 -736.558 274.751 178.219 274.751 -933.919 -30.1037 178.219 -30.1037 -400.877 GPRESSURE: 40366000 -794.948 279.563 323.307 28.726 -788.722 -18.886 84.4817 53.9361 -377.509 PRESSAVG: 40366000 11.945 -15.8923 -18.8645 -15.8923 -24.2879 33.0375 -18.8645 33.0375 7.58629 GPRESSAVG: 40366000 12.7175 -15.5535 -20.4944 -17.2059 -21.9686 35.6109 -17.6267 32.5036 9.00791 TIMING: 40366000 CPU: 16294.2, 0.0097605/step Wall: 16294.2, 0.0097605/step, 26.1202 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40366000 1962.0443 10413.0314 6896.7297 93.8502 -81340.6476 423.4815 0.0000 0.0000 24420.1280 -37131.3824 310.3342 -61551.5105 -36966.9759 309.8689 -690.4514 -653.7261 350507.5204 -1.5855 -0.0811 PRESSURE: 40366500 -241.173 206.069 -31.2253 206.069 -102.083 -118.638 -31.2253 -118.638 365.368 GPRESSURE: 40366500 -243.978 -93.9851 109.957 181.95 -29.6769 -180.181 79.9234 -388.094 265.215 PRESSAVG: 40366500 -4.51678 -25.4177 -13.5173 -25.4177 0.632828 4.27751 -13.5173 4.27751 -22.9111 GPRESSAVG: 40366500 -4.82537 -24.9353 -11.9526 -25.1427 1.46757 4.28739 -13.3229 4.67431 -24.3153 TIMING: 40366500 CPU: 16299.1, 0.00968952/step Wall: 16299.1, 0.00968952/step, 25.9289 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40366500 1891.7657 10579.4359 6905.3296 87.6259 -81115.8003 499.1551 0.0000 0.0000 24312.6257 -36839.8624 308.9680 -61152.4881 -36655.5542 311.1032 7.3707 -2.8135 351291.8978 -8.9317 -9.2244 PRESSURE: 40367000 220.632 -137.122 120.599 -137.122 -97.6944 267.899 120.599 267.899 364.886 GPRESSURE: 40367000 202.358 -89.2108 102.519 49.5108 -17.8719 145.112 -8.52597 298.194 353.697 PRESSAVG: 40367000 6.75897 -31.4407 -44.9139 -31.4407 6.08926 -9.39105 -44.9139 -9.39105 -10.7895 GPRESSAVG: 40367000 8.17831 -32.586 -46.2245 -31.8517 7.53599 -11.3295 -43.9449 -8.40301 -10.4174 TIMING: 40367000 CPU: 16303.9, 0.00965161/step Wall: 16303.9, 0.00965161/step, 25.8261 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40367000 1888.0283 10578.1650 6886.8150 85.1515 -81455.0093 613.4219 0.0000 0.0000 24469.5009 -36933.9266 310.9616 -61403.4275 -36754.5670 311.7766 162.6078 179.3945 349627.8357 0.6862 1.7656 LDB: ============= START OF LOAD BALANCING ============== 16309 LDB: ============== END OF LOAD BALANCING =============== 16309 LDB: =============== DONE WITH MIGRATION ================ 16309 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16309.3 LDB: Largest compute 2652 load 0.043329 is 13.1% of average load 0.330073 LDB: Average compute 0.012510 is 3.8% of average load 0.330073 LDB: TIME 16309.3 LOAD: AVG 0.330073 MAX 0.35444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16309.3 LOAD: AVG 0.330073 MAX 0.35444 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16309.3 LOAD: AVG 0.330073 MAX 0.349554 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16309.3 LDB: =============== DONE WITH MIGRATION ================ 16309.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40367500 -67.237 458.084 -212.461 458.084 523.278 234.743 -212.461 234.743 384.904 GPRESSURE: 40367500 -58.956 503.708 -230.156 349.041 523.429 158.02 -215.128 168.37 448.605 PRESSAVG: 40367500 -15.3278 -30.6042 -40.0221 -30.6042 -11.3583 1.19255 -40.0221 1.19255 -2.60132 GPRESSAVG: 40367500 -16.2895 -29.7263 -39.9417 -30.5381 -10.6425 1.02956 -38.2239 0.93534 -1.95243 TIMING: 40367500 CPU: 16308.7, 0.0096563/step Wall: 16308.7, 0.0096563/step, 25.8373 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40367500 1893.4626 10622.1368 6902.0832 92.0520 -81583.0014 553.5317 0.0000 0.0000 24652.0927 -36867.6424 313.2820 -61519.7351 -36697.0263 311.1303 280.3149 304.3592 349009.3462 -9.7625 -9.6281 PRESSURE: 40368000 -281.106 -6.15193 -112.838 -6.15193 64.228 109.53 -112.838 109.53 -427.828 GPRESSURE: 40368000 -222.003 -114.647 -147.487 -88.0642 57.4488 145.411 -127.564 139.765 -394.232 PRESSAVG: 40368000 -4.78973 9.46853 29.2347 9.46853 24.231 35.7077 29.2347 35.7077 -8.93769 GPRESSAVG: 40368000 -3.97626 8.81988 30.0614 8.94472 24.1258 36.0244 27.8723 34.7898 -11.9733 TIMING: 40368000 CPU: 16313.5, 0.00965681/step Wall: 16313.5, 0.00965681/step, 25.8373 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40368000 1984.2974 10398.6942 6892.2087 98.8704 -81500.5711 682.7460 0.0000 0.0000 24343.1803 -37100.5741 309.3563 -61443.7545 -36920.1453 311.3027 -214.9019 -186.2622 350932.7998 3.5012 2.7254 PRESSURE: 40368500 -60.7399 113.725 6.32185 113.725 98.4928 437.567 6.32185 437.567 43.8929 GPRESSURE: 40368500 84.1806 43.2157 37.1134 61.6064 60.8013 368.609 -36.5431 342.069 1.98001 PRESSAVG: 40368500 22.6859 -1.523 -15.4666 -1.523 -53.6476 27.5396 -15.4666 27.5396 31.7074 GPRESSAVG: 40368500 21.1774 -1.1218 -17.3462 -2.18361 -56.2175 27.5855 -15.7342 26.5611 32.8788 TIMING: 40368500 CPU: 16318.4, 0.00966205/step Wall: 16318.4, 0.00966205/step, 25.85 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40368500 1945.1322 10537.9620 6862.9809 96.3775 -81327.3292 576.3077 0.0000 0.0000 24434.3004 -36874.2684 310.5143 -61308.5688 -36698.2166 310.4424 27.2153 48.9873 350527.6754 0.2486 -0.7204 LDB: ============= START OF LOAD BALANCING ============== 16324.4 LDB: ============== END OF LOAD BALANCING =============== 16324.4 LDB: =============== DONE WITH MIGRATION ================ 16324.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16324.8 LDB: Largest compute 77 load 0.041401 is 12.6% of average load 0.328607 LDB: Average compute 0.012429 is 3.8% of average load 0.328607 LDB: TIME 16324.8 LOAD: AVG 0.328607 MAX 0.353074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16324.8 LOAD: AVG 0.328607 MAX 0.353074 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16324.8 LOAD: AVG 0.328607 MAX 0.347859 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16324.8 LDB: =============== DONE WITH MIGRATION ================ 16324.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40369000 321.157 -192.284 244.26 -192.284 108.537 -334.316 244.26 -334.316 166.759 GPRESSURE: 40369000 358.003 -81.6515 212.057 -32.7576 68.5052 -201.919 275.417 -345.25 226.068 PRESSAVG: 40369000 -12.1191 8.67976 -18.51 8.67976 20.9367 -11.1899 -18.51 -11.1899 9.15296 GPRESSAVG: 40369000 -11.8841 9.20258 -16.8912 11.7985 20.4291 -9.89765 -20.0793 -11.0264 9.49614 TIMING: 40369000 CPU: 16323.2, 0.00967885/step Wall: 16323.2, 0.00967885/step, 25.8936 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40369000 1910.2059 10411.0214 6901.9599 89.1920 -81419.0992 791.0812 0.0000 0.0000 24344.1696 -36971.4692 309.3689 -61315.6388 -36798.5631 310.7732 198.8177 217.5255 350275.1746 5.9902 6.0137 PRESSURE: 40369500 -432.149 -136.861 -9.2496 -136.861 187.545 283.143 -9.2496 283.143 -722.972 GPRESSURE: 40369500 -309.072 -218.576 -46.1355 -152.109 -16.5569 126.764 -24.4447 455.618 -609.559 PRESSAVG: 40369500 -11.6877 44.9326 -23.9799 44.9326 59.503 50.8455 -23.9799 50.8455 5.63792 GPRESSAVG: 40369500 -10.9735 44.7787 -27.1995 42.7839 59.5552 50.0712 -20.1845 51.6753 5.8829 TIMING: 40369500 CPU: 16328, 0.00963202/step Wall: 16328, 0.00963202/step, 25.767 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40369500 1896.4992 10515.9609 6866.5102 82.5287 -81276.8247 693.2987 0.0000 0.0000 24414.2432 -36807.7839 310.2594 -61222.0271 -36627.9794 311.0010 -322.5254 -311.7293 351982.6536 17.8177 18.1549 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 433.361 273.787 -69.9566 273.787 67.9914 102.8 -69.9566 102.8 555.022 GPRESSURE: 40370000 342.157 314.887 -53.1269 208.76 219.414 -105.229 -273.107 182.243 534.373 PRESSAVG: 40370000 -7.5978 9.88869 -24.7479 9.88869 29.9528 5.17986 -24.7479 5.17986 0.0556147 GPRESSAVG: 40370000 -8.47428 9.52792 -23.8086 10.4248 28.3618 5.92668 -25.0412 5.22394 -1.44897 TIMING: 40370000 CPU: 16332.9, 0.00970193/step Wall: 16332.9, 0.00970193/step, 25.9527 hours remaining, 3902.511719 MB of memory 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 1914.8634 10415.0997 6867.4062 89.6809 -81244.9349 644.2880 0.0000 0.0000 24494.4749 -36819.1219 311.2790 -61313.5968 -36630.7134 311.2247 352.1249 365.3147 349974.2231 7.4702 6.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40370000 PRESSURE: 40370500 485.42 -13.3012 -169.773 -13.3012 760.729 82.1131 -169.773 82.1131 243.517 GPRESSURE: 40370500 516.766 -23.0538 -155.168 -193.086 771.094 96.2788 -222.061 20.5215 308.247 PRESSAVG: 40370500 -41.4091 58.6644 -18.4586 58.6644 -4.28149 -16.6068 -18.4586 -16.6068 -18.9514 GPRESSAVG: 40370500 -40.9514 59.1894 -18.4306 58.4523 -5.33451 -15.3689 -17.2392 -17.7355 -17.2514 TIMING: 40370500 CPU: 16337.8, 0.00974341/step Wall: 16337.8, 0.00974341/step, 26.0623 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40370500 1924.2193 10409.4357 6858.4441 89.6160 -81708.5922 980.8214 0.0000 0.0000 24493.3827 -36952.6730 311.2651 -61446.0557 -36774.2310 311.7845 496.5557 532.0356 349495.2666 -21.5473 -21.1791 LDB: ============= START OF LOAD BALANCING ============== 16339.9 LDB: ============== END OF LOAD BALANCING =============== 16339.9 LDB: =============== DONE WITH MIGRATION ================ 16339.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16340.3 LDB: Largest compute 77 load 0.046837 is 14.1% of average load 0.332323 LDB: Average compute 0.012486 is 3.8% of average load 0.332323 LDB: TIME 16340.3 LOAD: AVG 0.332323 MAX 0.360698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16340.3 LOAD: AVG 0.332323 MAX 0.360698 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16340.3 LOAD: AVG 0.332323 MAX 0.352051 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16340.3 LDB: =============== DONE WITH MIGRATION ================ 16340.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40371000 -278.845 -57.6819 387.21 -57.6819 -140.512 108.74 387.21 108.74 -293.566 GPRESSURE: 40371000 -255.989 -29.4107 387.213 -313.007 -42.0495 151.137 435.284 335.737 -363.374 PRESSAVG: 40371000 -9.29462 63.7383 -65.1498 63.7383 52.3769 -14.3411 -65.1498 -14.3411 13.7951 GPRESSAVG: 40371000 -7.28419 63.923 -66.1339 65.1146 53.0967 -14.2267 -66.375 -14.119 13.6217 TIMING: 40371000 CPU: 16342.6, 0.0097507/step Wall: 16342.6, 0.00975071/step, 26.0804 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40371000 1906.3849 10438.0485 6841.1694 87.5622 -81416.3839 640.7998 0.0000 0.0000 24401.0721 -37101.3471 310.0920 -61502.4192 -36932.0574 309.8122 -237.6410 -220.4709 351272.6641 18.9591 19.8114 PRESSURE: 40371500 -141.642 262.571 159.101 262.571 177.813 156.057 159.101 156.057 -49.6908 GPRESSURE: 40371500 -38.6173 252.435 164.767 328.764 170.71 100.27 20.4254 221.456 -97.4046 PRESSAVG: 40371500 -53.2065 -1.09808 -0.0727323 -1.09808 15.1868 20.6443 -0.0727323 20.6443 18.7383 GPRESSAVG: 40371500 -52.7204 -0.642578 0.864329 0.534834 13.9274 19.2098 -0.553514 20.4619 18.2669 TIMING: 40371500 CPU: 16347.5, 0.00978822/step Wall: 16347.5, 0.00978822/step, 26.1794 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40371500 1921.5206 10447.5145 6865.1732 87.7038 -81501.5422 552.7152 0.0000 0.0000 24644.8181 -36982.0969 313.1896 -61626.9149 -36802.4739 311.1078 -4.5068 11.5628 350866.8237 -6.4271 -6.8420 PRESSURE: 40372000 -355.425 -70.7295 -240.274 -70.7295 -35.3453 286.046 -240.274 286.046 26.1109 GPRESSURE: 40372000 -380.219 -67.7025 -203.245 -51.9382 -24.8681 311.437 -228.726 190.704 20.4601 PRESSAVG: 40372000 -52.032 47.4731 27.5846 47.4731 24.3013 -26.662 27.5846 -26.662 -21.688 GPRESSAVG: 40372000 -52.3769 47.1842 27.154 47.3162 23.5389 -25.5575 27.0628 -26.3832 -20.6291 TIMING: 40372000 CPU: 16352.4, 0.00970333/step Wall: 16352.4, 0.00970333/step, 25.951 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40372000 1897.2324 10488.5429 6872.9027 89.4653 -81402.1418 514.7550 0.0000 0.0000 24438.3345 -37100.9090 310.5655 -61539.2435 -36920.5756 311.2036 -121.5531 -128.2089 350675.7012 -16.4729 -16.4890 LDB: ============= START OF LOAD BALANCING ============== 16355.5 LDB: ============== END OF LOAD BALANCING =============== 16355.5 LDB: =============== DONE WITH MIGRATION ================ 16355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16355.9 LDB: Largest compute 77 load 0.044960 is 13.6% of average load 0.329592 LDB: Average compute 0.012448 is 3.8% of average load 0.329592 LDB: TIME 16355.9 LOAD: AVG 0.329592 MAX 0.35152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16355.9 LOAD: AVG 0.329592 MAX 0.35152 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16355.9 LOAD: AVG 0.329592 MAX 0.34909 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16355.9 LDB: =============== DONE WITH MIGRATION ================ 16355.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40372500 -491.041 84.4815 480.774 84.4815 -149.944 -103.338 480.774 -103.338 -161.104 GPRESSURE: 40372500 -482.493 187.975 406.885 -114.4 18.5642 -203.924 488.438 24.0422 -271.748 PRESSAVG: 40372500 -20.1075 20.2531 98.1688 20.2531 2.31399 -1.39429 98.1688 -1.39429 21.8369 GPRESSAVG: 40372500 -19.276 22.5849 98.8213 20.3958 1.96752 -1.14091 97.7373 -1.4716 20.7511 TIMING: 40372500 CPU: 16357.2, 0.00967223/step Wall: 16357.2, 0.00967223/step, 25.8665 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40372500 1942.6543 10431.8065 6855.7307 86.2318 -81662.4776 653.8198 0.0000 0.0000 24368.4613 -37323.7731 309.6776 -61692.2344 -37137.2555 310.2332 -267.3631 -245.2255 351310.0777 1.3478 1.1475 PRESSURE: 40373000 -369.825 -437.308 186.332 -437.308 -208.529 163.196 186.332 163.196 447.089 GPRESSURE: 40373000 -205.88 -588.019 168.682 -384.809 -244.689 88.1841 191.404 -35.7819 440.379 PRESSAVG: 40373000 40.9189 -17.6494 22.5032 -17.6494 -31.3561 -4.77548 22.5032 -4.77548 12.7378 GPRESSAVG: 40373000 41.5778 -18.9011 23.4041 -16.2328 -31.8716 -3.32273 21.6199 -5.55955 12.8009 TIMING: 40373000 CPU: 16362.1, 0.00977696/step Wall: 16362.1, 0.00977696/step, 26.1452 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40373000 1900.4847 10456.3414 6890.2473 84.5907 -81669.6225 626.1036 0.0000 0.0000 24087.8630 -37623.9918 306.1117 -61711.8547 -37446.1215 308.4283 -43.7550 -3.3969 349096.0312 7.4335 7.5024 PRESSURE: 40373500 352.128 95.9842 -57.7326 95.9842 853.672 341.946 -57.7326 341.946 540.478 GPRESSURE: 40373500 480.599 37.4775 -18.2536 194.294 706.435 502.45 34.9205 423.501 582.421 PRESSAVG: 40373500 28.5751 24.3251 -3.15453 24.3251 -36.8313 -35.2137 -3.15453 -35.2137 -4.84425 GPRESSAVG: 40373500 28.26 23.5855 -2.92089 27.0136 -36.3174 -33.8355 -3.90224 -34.905 -4.41353 TIMING: 40373500 CPU: 16367, 0.00972356/step Wall: 16367, 0.00972356/step, 26.0011 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40373500 1916.5254 10416.1063 6871.9952 94.2204 -82126.9218 937.7636 0.0000 0.0000 24539.2817 -37351.0292 311.8484 -61890.3109 -37176.5647 308.2137 582.0924 589.8185 349099.2619 -4.3668 -4.1570 LDB: ============= START OF LOAD BALANCING ============== 16371.1 LDB: ============== END OF LOAD BALANCING =============== 16371.1 LDB: =============== DONE WITH MIGRATION ================ 16371.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16371.5 LDB: Largest compute 77 load 0.042616 is 12.9% of average load 0.329670 LDB: Average compute 0.012481 is 3.8% of average load 0.329670 LDB: TIME 16371.5 LOAD: AVG 0.32967 MAX 0.36008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16371.5 LOAD: AVG 0.32967 MAX 0.36008 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16371.5 LOAD: AVG 0.32967 MAX 0.34906 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16371.5 LDB: =============== DONE WITH MIGRATION ================ 16371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40374000 206.63 180.792 -108.792 180.792 278.288 -161.499 -108.792 -161.499 -249.15 GPRESSURE: 40374000 233.269 15.476 -293.847 191.184 233.357 -193.507 -14.234 -126.632 -177.186 PRESSAVG: 40374000 10.7549 0.426205 7.93707 0.426205 -11.102 33.5067 7.93707 33.5067 -16.8221 GPRESSAVG: 40374000 9.82744 2.76287 7.08375 0.230512 -10.4485 34.3581 8.15967 32.3065 -16.6891 TIMING: 40374000 CPU: 16371.8, 0.0097271/step Wall: 16371.8, 0.0097271/step, 26.0092 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40374000 1905.7731 10495.1121 6864.5363 92.2686 -81522.3848 577.9291 0.0000 0.0000 24374.6144 -37212.1512 309.7558 -61586.7656 -37030.1845 309.6083 78.5890 96.4800 349968.6223 -5.7231 -5.7701 PRESSURE: 40374500 567.507 30.8036 -291.438 30.8036 -295.916 222.933 -291.438 222.933 79.3902 GPRESSURE: 40374500 588.589 36.794 -366.193 -16.4057 -130.947 83.7534 -247.267 5.62206 34.5387 PRESSAVG: 40374500 32.8931 -49.154 -14.0379 -49.154 -10.6319 18.314 -14.0379 18.314 5.70846 GPRESSAVG: 40374500 32.9699 -50.4991 -14.8081 -49.3904 -9.20024 17.8412 -12.6603 18.9491 6.59734 TIMING: 40374500 CPU: 16376.7, 0.00973476/step Wall: 16376.7, 0.00973476/step, 26.0283 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40374500 1896.0005 10539.3861 6940.4861 97.9071 -81487.3955 738.6719 0.0000 0.0000 24324.8207 -36950.1232 309.1230 -61274.9439 -36777.4925 310.3811 116.9938 164.0603 348813.4943 9.3232 10.1223 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 -243.776 8.17103 202.09 8.17103 22.4227 -214.121 202.09 -214.121 -520.375 GPRESSURE: 40375000 -188.477 -98.0066 191.996 -110.929 -33.489 -357.313 68.0139 4.24639 -403.259 PRESSAVG: 40375000 39.4367 2.3486 -8.95047 2.3486 13.067 -68.951 -8.95047 -68.951 9.00811 GPRESSAVG: 40375000 39.5031 2.68291 -9.77557 0.207862 13.1664 -68.0711 -7.45409 -68.9613 8.50996 TIMING: 40375000 CPU: 16381.6, 0.0097383/step Wall: 16381.6, 0.0097383/step, 26.0364 hours remaining, 3902.511719 MB of memory 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 1917.4736 10472.3424 6899.6203 87.9214 -81783.4352 706.5340 0.0000 0.0000 24413.0703 -37286.4733 310.2445 -61699.5436 -37108.5667 310.4021 -247.2427 -208.4082 349382.9100 20.5039 20.3931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40375000 LDB: ============= START OF LOAD BALANCING ============== 16386.6 LDB: ============== END OF LOAD BALANCING =============== 16386.6 LDB: =============== DONE WITH MIGRATION ================ 16386.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16387 LDB: Largest compute 2465 load 0.044187 is 13.4% of average load 0.328751 LDB: Average compute 0.012415 is 3.8% of average load 0.328751 LDB: TIME 16387 LOAD: AVG 0.328751 MAX 0.354758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16387 LOAD: AVG 0.328751 MAX 0.354758 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16387 LOAD: AVG 0.328751 MAX 0.348197 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16387 LDB: =============== DONE WITH MIGRATION ================ 16387 Info: useSync: 1 useProxySync: 0 PRESSURE: 40375500 -37.4825 -92.3558 -351.212 -92.3558 -548.912 -98.2317 -351.212 -98.2317 -515.42 GPRESSURE: 40375500 -60.0294 -120.522 -351.074 -296.06 -436.316 -121.32 -243.294 114.147 -485.044 PRESSAVG: 40375500 -10.5096 -32.435 1.80988 -32.435 -39.5856 31.9564 1.80988 31.9564 2.01794 GPRESSAVG: 40375500 -10.7132 -32.0306 1.99972 -31.0523 -39.4724 32.5137 2.60748 34.23 2.66302 TIMING: 40375500 CPU: 16386.4, 0.00965877/step Wall: 16386.4, 0.00965877/step, 25.8224 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40375500 1886.5545 10447.2249 6886.1119 79.1319 -81894.6461 732.8532 0.0000 0.0000 24410.5991 -37452.1705 310.2131 -61862.7697 -37281.2383 308.6275 -367.2713 -327.1298 349235.8260 -16.0258 -15.8409 PRESSURE: 40376000 -432.997 303.704 79.9152 303.704 -678.568 107.314 79.9152 107.314 -407.255 GPRESSURE: 40376000 -209.444 275.687 45.2048 263.463 -655.532 -10.6303 83.0265 -34.7154 -615.619 PRESSAVG: 40376000 44.5229 -65.4175 15.5251 -65.4175 -34.3837 6.14188 15.5251 6.14188 2.35972 GPRESSAVG: 40376000 43.9853 -66.9568 14.2092 -65.29 -34.7607 7.75655 15.2346 4.6002 0.712199 TIMING: 40376000 CPU: 16391.2, 0.00966383/step Wall: 16391.2, 0.00966383/step, 25.8346 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40376000 1948.0993 10463.7622 6894.1565 91.5810 -81835.8890 708.0877 0.0000 0.0000 24320.7694 -37409.4330 309.0715 -61730.2024 -37232.1124 309.1137 -506.2732 -493.5318 351012.8941 4.1663 3.3123 PRESSURE: 40376500 -828.866 5.18217 -461.614 5.18217 -740.601 -116.986 -461.614 -116.986 312.074 GPRESSURE: 40376500 -852.379 -121.189 -530.011 5.177 -647.265 -74.5274 -402.212 -158.049 247.203 PRESSAVG: 40376500 63.5041 4.07838 -6.93872 4.07838 -97.7757 -12.0632 -6.93872 -12.0632 20.5473 GPRESSAVG: 40376500 64.9565 5.63224 -6.12169 4.04282 -98.6702 -12.3628 -7.87791 -12.4814 20.6341 TIMING: 40376500 CPU: 16396.1, 0.00968402/step Wall: 16396.1, 0.00968402/step, 25.8873 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40376500 1904.4112 10315.3076 6892.6395 89.9923 -81507.5447 417.0157 0.0000 0.0000 24425.2985 -37462.8800 310.3999 -61888.1785 -37284.4985 309.2061 -419.1307 -417.4804 350344.1037 -4.5748 -4.3599 LDB: ============= START OF LOAD BALANCING ============== 16402.1 LDB: ============== END OF LOAD BALANCING =============== 16402.1 LDB: =============== DONE WITH MIGRATION ================ 16402.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16402.5 LDB: Largest compute 78 load 0.044738 is 13.6% of average load 0.329856 LDB: Average compute 0.012428 is 3.8% of average load 0.329856 LDB: TIME 16402.5 LOAD: AVG 0.329856 MAX 0.353645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16402.5 LOAD: AVG 0.329856 MAX 0.353645 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16402.5 LOAD: AVG 0.329856 MAX 0.349146 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16402.5 LDB: =============== DONE WITH MIGRATION ================ 16402.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40377000 -753.658 -274.739 143.399 -274.739 -562.721 190.459 143.399 190.459 272.957 GPRESSURE: 40377000 -734.497 -419.965 102.334 -301.956 -564.754 113.005 311.241 232.958 296.839 PRESSAVG: 40377000 9.47674 -22.8054 -57.3261 -22.8054 -22.5182 23.007 -57.3261 23.007 31.8198 GPRESSAVG: 40377000 10.3509 -22.2578 -58.1128 -22.8577 -23.9025 23.0336 -55.8752 22.5943 31.9557 TIMING: 40377000 CPU: 16400.9, 0.00969338/step Wall: 16400.9, 0.00969338/step, 25.9109 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40377000 1943.7521 10421.2518 6913.4824 90.7511 -81331.3002 506.0573 0.0000 0.0000 24428.8197 -37027.1857 310.4446 -61456.0054 -36847.4563 310.4180 -347.8074 -334.1372 351506.0356 6.2594 6.1347 PRESSURE: 40377500 375.423 -45.0643 -184.798 -45.0643 248.522 -211.46 -184.798 -211.46 95.9959 GPRESSURE: 40377500 400.171 -99.3559 -162.703 -113.52 360.938 -294.96 -147.73 15.7187 62.9997 PRESSAVG: 40377500 34.6527 51.3262 -59.2183 51.3262 -12.48 -7.23176 -59.2183 -7.23176 29.9323 GPRESSAVG: 40377500 33.238 52.1189 -57.7174 50.8206 -11.4859 -9.78051 -59.2283 -6.84634 30.5865 TIMING: 40377500 CPU: 16405.7, 0.00967284/step Wall: 16405.7, 0.00967284/step, 25.8547 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40377500 1847.5350 10484.9751 6922.5563 96.0392 -81464.8109 655.8450 0.0000 0.0000 24340.0693 -37117.7910 309.3168 -61457.8603 -36934.9752 309.6802 239.9802 274.7027 350512.4507 17.3683 17.4462 PRESSURE: 40378000 204.117 -118.794 163.136 -118.794 187.25 135.32 163.136 135.32 555.088 GPRESSURE: 40378000 282.368 62.4501 102.092 3.66292 233.567 229.056 221.505 88.4669 555.579 PRESSAVG: 40378000 -11.5586 -23.13 21.8253 -23.13 11.4324 -19.278 21.8253 -19.278 20.2845 GPRESSAVG: 40378000 -12.7761 -24.2957 21.2643 -22.0265 11.5515 -18.3325 23.0854 -19.0811 19.6029 TIMING: 40378000 CPU: 16410.6, 0.00966288/step Wall: 16410.6, 0.00966289/step, 25.8267 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40378000 1860.0333 10404.0056 6916.3175 87.9609 -81850.7992 822.9999 0.0000 0.0000 24619.2874 -37140.1947 312.8651 -61759.4821 -36950.0491 310.2499 315.4851 357.1716 350007.1810 6.7194 6.1261 PRESSURE: 40378500 426.465 -43.925 37.782 -43.925 -251.212 137.029 37.782 137.029 182.325 GPRESSURE: 40378500 378.079 -132.397 7.21222 -50.1118 -73.7731 199.293 0.435214 166.457 106.364 PRESSAVG: 40378500 41.1425 29.1774 40.0611 29.1774 28.8682 17.1485 40.0611 17.1485 23.2838 GPRESSAVG: 40378500 41.35 32.2867 39.7457 28.4799 28.9084 17.4259 39.4118 15.4081 22.4137 TIMING: 40378500 CPU: 16415.4, 0.00965528/step Wall: 16415.4, 0.00965528/step, 25.8051 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40378500 1950.6533 10437.1457 6905.4320 79.6133 -81498.2720 676.8029 0.0000 0.0000 24546.2374 -36902.3874 311.9368 -61448.6248 -36733.7560 310.3050 119.1927 136.8901 351176.0480 31.0981 30.8907 LDB: ============= START OF LOAD BALANCING ============== 16417.6 LDB: ============== END OF LOAD BALANCING =============== 16417.6 LDB: =============== DONE WITH MIGRATION ================ 16417.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16418 LDB: Largest compute 2646 load 0.044512 is 13.5% of average load 0.328709 LDB: Average compute 0.012417 is 3.8% of average load 0.328709 LDB: TIME 16418 LOAD: AVG 0.328709 MAX 0.358647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16418 LOAD: AVG 0.328709 MAX 0.358647 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16418 LOAD: AVG 0.328709 MAX 0.347652 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16418 LDB: =============== DONE WITH MIGRATION ================ 16418 Info: useSync: 1 useProxySync: 0 PRESSURE: 40379000 -777.449 -41.1259 204.76 -41.1259 -254.491 -217.811 204.76 -217.811 210.034 GPRESSURE: 40379000 -803.907 124.143 159.526 -24.3928 -201.337 -137.197 386.169 -92.8775 259.391 PRESSAVG: 40379000 33.9548 0.115069 40.5518 0.115069 -12.7036 1.14184 40.5518 1.14184 -7.85245 GPRESSAVG: 40379000 35.1395 0.749726 41.7225 0.790681 -12.0299 2.10935 41.067 2.13538 -7.00742 TIMING: 40379000 CPU: 16420.2, 0.00968556/step Wall: 16420.2, 0.00968556/step, 25.8847 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40379000 1912.8100 10501.4382 6908.0356 108.3274 -81239.0759 519.6309 0.0000 0.0000 24529.5473 -36759.2865 311.7247 -61288.8338 -36577.8783 311.5315 -273.9687 -248.6174 351093.3293 4.4663 5.3674 PRESSURE: 40379500 269.924 4.22436 -106.736 4.22436 385.296 470.346 -106.736 470.346 -481.04 GPRESSURE: 40379500 359.613 -12.0375 97.4908 -35.4925 242.783 419.488 -12.5411 432.981 -374.319 PRESSAVG: 40379500 -19.4408 30.9385 58.5267 30.9385 -30.615 20.8605 58.5267 20.8605 -9.38715 GPRESSAVG: 40379500 -20.9831 30.7505 59.5532 30.3199 -30.2763 20.4315 59.6228 19.6669 -8.34374 TIMING: 40379500 CPU: 16425.1, 0.00960521/step Wall: 16425.1, 0.00960521/step, 25.6686 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40379500 1945.2183 10570.8148 6921.8645 86.9503 -81373.3136 607.1533 0.0000 0.0000 24553.3295 -36687.9828 312.0269 -61241.3124 -36508.9445 311.4810 58.0601 76.0258 350345.4846 -19.8143 -19.8677 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 -78.4034 -183.471 115.948 -183.471 -93.4501 111.466 115.948 111.466 -311.885 GPRESSURE: 40380000 -33.0604 -56.325 173.879 -315.922 -113.997 137.855 52.0843 74.6772 -275.549 PRESSAVG: 40380000 44.6918 -58.3531 42.9813 -58.3531 -37.1868 63.3453 42.9813 63.3453 19.7726 GPRESSAVG: 40380000 44.1173 -58.5833 43.7975 -59.2599 -37.2008 63.3354 40.7524 64.1562 19.7443 TIMING: 40380000 CPU: 16429.9, 0.00967578/step Wall: 16429.9, 0.00967578/step, 25.8558 hours remaining, 3902.511719 MB of memory 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 1892.1357 10395.2164 6920.8974 95.7568 -81575.2153 758.8136 0.0000 0.0000 24296.4960 -37215.8992 308.7630 -61512.3953 -37039.0447 310.7322 -161.2463 -140.8687 350878.2329 9.0925 8.8869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40380000 LDB: ============= START OF LOAD BALANCING ============== 16433 LDB: ============== END OF LOAD BALANCING =============== 16433 LDB: =============== DONE WITH MIGRATION ================ 16433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16433.4 LDB: Largest compute 78 load 0.045393 is 13.7% of average load 0.331469 LDB: Average compute 0.012483 is 3.8% of average load 0.331469 LDB: TIME 16433.4 LOAD: AVG 0.331469 MAX 0.360376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16433.4 LOAD: AVG 0.331469 MAX 0.360376 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16433.4 LOAD: AVG 0.331469 MAX 0.350223 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16433.4 LDB: =============== DONE WITH MIGRATION ================ 16433.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40380500 -328.414 -198.692 163.828 -198.692 -557.637 -47.5678 163.828 -47.5678 -287.012 GPRESSURE: 40380500 -367.024 -199.557 75.7796 -140.502 -544.465 27.1869 120.956 -196.878 -230.962 PRESSAVG: 40380500 -2.05829 5.50865 -2.15763 5.50865 -8.30411 6.0143 -2.15763 6.0143 -14.5357 GPRESSAVG: 40380500 -2.35675 6.09392 -2.88557 5.9204 -7.36074 6.45563 -1.64276 8.50921 -14.9307 TIMING: 40380500 CPU: 16434.7, 0.00966885/step Wall: 16434.7, 0.00966885/step, 25.836 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40380500 1947.2255 10534.6576 6893.3553 103.8843 -81190.3656 503.1056 0.0000 0.0000 24286.5635 -36921.5737 308.6368 -61208.1372 -36756.6165 310.4550 -391.0209 -380.8168 351062.5596 -8.2994 -8.2161 PRESSURE: 40381000 -132.699 -64.8839 40.3704 -64.8839 -652.468 76.1526 40.3704 76.1526 -22.5529 GPRESSURE: 40381000 -219 73.65 50.8905 -63.3843 -468.377 0.761701 97.8405 70.305 -65.5689 PRESSAVG: 40381000 56.7286 48.3604 33.3484 48.3604 -9.52322 29.1237 33.3484 29.1237 2.76858 GPRESSAVG: 40381000 58.865 48.179 33.5372 49.1175 -8.81491 28.2019 33.0874 27.088 0.785633 TIMING: 40381000 CPU: 16439.5, 0.00963031/step Wall: 16439.5, 0.00963031/step, 25.7317 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40381000 1910.4355 10395.0414 6900.8600 99.0293 -81357.5139 627.6835 0.0000 0.0000 24400.8747 -37023.5894 310.0895 -61424.4641 -36844.9228 311.6714 -269.2401 -250.9818 350014.8319 16.6580 16.9452 PRESSURE: 40381500 -96.6537 164.688 285.084 164.688 603.327 -224.591 285.084 -224.591 -32.4925 GPRESSURE: 40381500 -66.9087 101.356 245.916 116.919 640.75 -373.002 321.618 -182.183 -5.28424 PRESSAVG: 40381500 9.21612 3.05493 106.362 3.05493 32.1055 -50.0219 106.362 -50.0219 -18.9544 GPRESSAVG: 40381500 8.20486 3.42177 106.166 0.942987 32.9284 -50.2266 106.504 -48.7822 -17.8823 TIMING: 40381500 CPU: 16444.4, 0.0097056/step Wall: 16444.4, 0.0097056/step, 25.9315 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40381500 1894.0309 10321.6577 6890.7658 86.3630 -81463.6071 750.4985 0.0000 0.0000 24496.6260 -37023.6652 311.3063 -61520.2912 -36853.8736 310.4780 158.0604 189.5189 350333.8631 7.4558 7.7503 LDB: ============= START OF LOAD BALANCING ============== 16448.5 LDB: ============== END OF LOAD BALANCING =============== 16448.5 LDB: =============== DONE WITH MIGRATION ================ 16448.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16448.9 LDB: Largest compute 2465 load 0.044448 is 13.5% of average load 0.330390 LDB: Average compute 0.012455 is 3.8% of average load 0.330390 LDB: TIME 16448.9 LOAD: AVG 0.33039 MAX 0.357702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16448.9 LOAD: AVG 0.33039 MAX 0.357702 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16448.9 LOAD: AVG 0.33039 MAX 0.349841 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16448.9 LDB: =============== DONE WITH MIGRATION ================ 16448.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40382000 -196.217 -129.601 345.077 -129.601 244.817 -4.9741 345.077 -4.9741 81.4409 GPRESSURE: 40382000 -182.856 -290.378 415.607 -218.114 252.143 -54.6832 340.73 -38.6426 164.677 PRESSAVG: 40382000 -59.7101 -32.0326 31.8515 -32.0326 -2.50591 -4.10129 31.8515 -4.10129 0.229623 GPRESSAVG: 40382000 -58.6154 -33.0512 30.7101 -32.6161 -2.24227 -3.42811 30.2657 -4.256 1.75785 TIMING: 40382000 CPU: 16449.3, 0.00976779/step Wall: 16449.3, 0.00976779/step, 26.0963 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40382000 1846.0015 10394.2924 6862.7169 95.9813 -81459.1607 631.3024 0.0000 0.0000 24636.2428 -36992.6233 313.0806 -61628.8661 -36817.5921 310.0936 43.3469 77.9880 349171.4405 -20.6621 -19.6999 PRESSURE: 40382500 -682.258 44.7083 112.965 44.7083 320.679 55.0162 112.965 55.0162 -441.237 GPRESSURE: 40382500 -570.884 60.89 57.8669 -15.2556 248.847 89.7742 -42.7667 -142.689 -432.714 PRESSAVG: 40382500 -43.462 30.3235 2.08825 30.3235 19.3795 48.8602 2.08825 48.8602 -30.0435 GPRESSAVG: 40382500 -44.0576 30.8101 3.29233 30.8795 18.7824 49.8785 1.62057 49.6099 -29.0031 TIMING: 40382500 CPU: 16454.1, 0.00968676/step Wall: 16454.1, 0.00968676/step, 25.8784 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40382500 1898.3097 10469.9801 6894.4566 89.9389 -81173.9350 492.9527 0.0000 0.0000 24356.5962 -36971.7008 309.5268 -61328.2970 -36789.2618 311.3424 -267.6052 -251.5838 349268.7579 -18.0420 -18.0928 PRESSURE: 40383000 281.573 -40.1039 -109.728 -40.1039 -18.1664 -45.4244 -109.728 -45.4244 -332.55 GPRESSURE: 40383000 160.046 -4.90106 -38.7585 45.2949 -14.8072 13.0945 -70.5031 -48.6366 -177.785 PRESSAVG: 40383000 -12.51 28.2908 36.8586 28.2908 37.6686 9.99153 36.8586 9.99153 2.24326 GPRESSAVG: 40383000 -10.8989 28.2244 37.8429 27.8688 37.681 9.57004 36.6909 9.95377 3.00459 TIMING: 40383000 CPU: 16459, 0.00974151/step Wall: 16459, 0.00974151/step, 26.0234 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40383000 1931.7402 10573.7440 6891.6957 96.2939 -81287.7637 499.3134 0.0000 0.0000 24346.4687 -36948.5078 309.3981 -61294.9765 -36773.0197 310.9132 -23.0477 -10.8487 349137.8609 9.1339 9.9289 LDB: ============= START OF LOAD BALANCING ============== 16464.1 LDB: ============== END OF LOAD BALANCING =============== 16464.1 LDB: =============== DONE WITH MIGRATION ================ 16464.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16464.5 LDB: Largest compute 2464 load 0.043442 is 13.2% of average load 0.330119 LDB: Average compute 0.012467 is 3.8% of average load 0.330119 LDB: TIME 16464.5 LOAD: AVG 0.330119 MAX 0.358064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16464.5 LOAD: AVG 0.330119 MAX 0.358064 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16464.5 LOAD: AVG 0.330119 MAX 0.349111 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16464.5 LDB: =============== DONE WITH MIGRATION ================ 16464.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40383500 104.896 -69.1373 -66.5683 -69.1373 98.2704 59.0193 -66.5683 59.0193 -165.598 GPRESSURE: 40383500 204.082 -172.729 -114.273 -113.334 164.677 -69.0513 -146.034 -29.1141 -216.787 PRESSAVG: 40383500 27.9382 44.4646 51.7672 44.4646 9.91384 -28.189 51.7672 -28.189 0.54216 GPRESSAVG: 40383500 29.3314 43.3258 52.7169 45.3186 9.42496 -26.8009 53.4775 -30.0856 -0.378103 TIMING: 40383500 CPU: 16463.8, 0.00970402/step Wall: 16463.8, 0.00970402/step, 25.9219 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40383500 1934.4868 10413.3665 6880.4991 94.2389 -81197.9425 404.9488 0.0000 0.0000 24669.7510 -36800.6514 313.5064 -61470.4024 -36616.3615 310.6715 12.5226 50.6577 349241.0608 12.7981 12.7927 PRESSURE: 40384000 -335.807 -181.57 154.929 -181.57 219.186 21.3369 154.929 21.3369 538.541 GPRESSURE: 40384000 -355.459 48.343 5.28214 -147.303 279.502 52.4375 92.424 -0.505012 476.984 PRESSAVG: 40384000 16.9722 37.9754 32.5604 37.9754 -12.6447 31.0016 32.5604 31.0016 3.17891 GPRESSAVG: 40384000 16.9023 37.2327 31.993 37.9874 -14.0362 31.0771 34.1283 31.8631 1.78298 TIMING: 40384000 CPU: 16468.7, 0.00970956/step Wall: 16468.7, 0.00970956/step, 25.9353 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40384000 1895.3828 10410.7491 6914.7129 85.2167 -81359.0860 522.5840 0.0000 0.0000 24277.8923 -37252.5483 308.5266 -61530.4406 -37084.7646 310.8240 140.6400 133.6756 351419.5289 2.5021 1.5497 PRESSURE: 40384500 35.6013 -86.4406 86.8781 -86.4406 -811.954 210.365 86.8781 210.365 395.652 GPRESSURE: 40384500 13.6989 -128.961 55.6961 -90.9537 -709.447 153.909 2.61263 256.494 421.243 PRESSAVG: 40384500 24.7903 14.6857 3.49342 14.6857 -41.6304 -81.6802 3.49342 -81.6802 11.0184 GPRESSAVG: 40384500 25.7941 13.4539 3.79558 14.1907 -42.4797 -82.7996 2.81167 -83.1448 9.2947 TIMING: 40384500 CPU: 16473.5, 0.00959462/step Wall: 16473.5, 0.00959462/step, 25.627 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40384500 1892.9087 10413.1089 6916.7861 74.5218 -81540.7037 782.3378 0.0000 0.0000 24380.1035 -37080.9368 309.8255 -61461.0402 -36904.2328 309.8134 -126.9004 -91.5016 350720.9493 -1.9406 -2.4636 LDB: ============= START OF LOAD BALANCING ============== 16479.5 LDB: ============== END OF LOAD BALANCING =============== 16479.5 LDB: =============== DONE WITH MIGRATION ================ 16479.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16479.9 LDB: Largest compute 2465 load 0.045188 is 13.7% of average load 0.329726 LDB: Average compute 0.012449 is 3.8% of average load 0.329726 LDB: TIME 16479.9 LOAD: AVG 0.329726 MAX 0.357546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16479.9 LOAD: AVG 0.329726 MAX 0.357546 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16479.9 LOAD: AVG 0.329726 MAX 0.348394 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16479.9 LDB: =============== DONE WITH MIGRATION ================ 16479.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40385000 74.2186 623.322 360.178 623.322 -506.255 86.5102 360.178 86.5102 83.2331 GPRESSURE: 40385000 37.3384 561.453 497.852 760.906 -477.098 70.8812 317.658 173.814 64.6264 PRESSAVG: 40385000 93.597 16.0746 -23.8438 16.0746 -46.666 -25.0394 -23.8438 -25.0394 -23.1626 GPRESSAVG: 40385000 94.3731 15.943 -23.4062 15.4568 -46.1127 -24.5091 -25.3557 -25.0124 -22.736 TIMING: 40385000 CPU: 16478.3, 0.00962732/step Wall: 16478.3, 0.00962732/step, 25.713 hours remaining, 3902.511719 MB of memory 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 1890.4055 10455.1954 6881.2818 93.3685 -81374.9027 590.9264 0.0000 0.0000 24250.7865 -37212.9386 308.1822 -61463.7251 -37039.1082 309.4473 -116.2677 -125.0445 350023.1235 7.9228 8.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40385000 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: 40385500 -94.6373 151.609 -3.88772 151.609 -284.989 158.673 -3.88772 158.673 248.521 GPRESSURE: 40385500 -48.6017 322.049 -29.4375 76.081 -279.868 136.247 81.9405 11.4309 230.468 PRESSAVG: 40385500 80.5641 50.3007 16.7771 50.3007 -56.3296 20.6251 16.7771 20.6251 -11.7942 GPRESSAVG: 40385500 80.2606 50.411 16.8854 49.3007 -57.8077 21.3404 17.731 20.6278 -11.8943 TIMING: 40385500 CPU: 16483.2, 0.00974484/step Wall: 16483.2, 0.00974484/step, 26.0255 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40385500 1910.0927 10387.0816 6895.8382 89.3140 -81180.2931 387.8314 0.0000 0.0000 24196.1015 -37314.0338 307.4872 -61510.1353 -37141.1037 309.4813 -43.7017 -32.6672 349740.0128 4.1467 3.5195 PRESSURE: 40386000 468.327 8.33687 -4.06119 8.33687 618.26 27.4082 -4.06119 27.4082 416.363 GPRESSURE: 40386000 362.139 -28.2488 62.8743 -38.2456 660.015 54.8139 -36.5371 -8.14984 468.539 PRESSAVG: 40386000 38.3854 -4.88109 6.81361 -4.88109 -55.5014 -7.03782 6.81361 -7.03782 10.5097 GPRESSAVG: 40386000 37.3803 -3.05044 6.62405 -5.53388 -55.9921 -5.72034 7.40408 -7.84422 9.46955 TIMING: 40386000 CPU: 16488, 0.0096431/step Wall: 16488, 0.0096431/step, 25.7524 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40386000 1867.6482 10381.1052 6878.1455 74.9856 -81515.0670 808.8494 0.0000 0.0000 24437.3535 -37066.9795 310.5531 -61504.3331 -36899.8544 309.4775 500.9833 496.8977 348973.7931 -2.2021 -3.0474 PRESSURE: 40386500 165.907 -86.0673 -16.4876 -86.0673 -168.655 101.994 -16.4876 101.994 -147.65 GPRESSURE: 40386500 127.115 -128.648 -160.447 68.4127 -9.80494 -67.78 87.635 384.591 -250.413 PRESSAVG: 40386500 67.5839 1.08854 37.4357 1.08854 -48.8816 -33.4736 37.4357 -33.4736 -25.8506 GPRESSAVG: 40386500 68.1462 1.96457 36.331 0.177653 -47.4382 -34.5751 37.3186 -31.9434 -24.2073 TIMING: 40386500 CPU: 16492.8, 0.00959934/step Wall: 16492.8, 0.00959934/step, 25.6342 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40386500 1908.9798 10452.3560 6912.5356 94.1106 -81471.5960 578.3381 0.0000 0.0000 24489.9090 -37035.3669 311.2210 -61525.2759 -36864.2109 309.7096 -50.1328 -44.3677 350075.8566 -2.3828 -1.1664 LDB: ============= START OF LOAD BALANCING ============== 16495 LDB: ============== END OF LOAD BALANCING =============== 16495 LDB: =============== DONE WITH MIGRATION ================ 16495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16495.4 LDB: Largest compute 2463 load 0.044173 is 13.4% of average load 0.330152 LDB: Average compute 0.012457 is 3.8% of average load 0.330152 LDB: TIME 16495.4 LOAD: AVG 0.330152 MAX 0.351686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16495.4 LOAD: AVG 0.330152 MAX 0.351686 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16495.4 LOAD: AVG 0.330152 MAX 0.348796 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16495.4 LDB: =============== DONE WITH MIGRATION ================ 16495.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40387000 215.154 2.00807 118.419 2.00807 239.331 178.468 118.419 178.468 -92.6779 GPRESSURE: 40387000 149.236 57.7362 -11.6631 -37.8809 378.014 167.064 124.144 -45.6655 8.84278 PRESSAVG: 40387000 33.4782 2.48401 -7.86484 2.48401 -29.8119 -43.5735 -7.86484 -43.5735 15.9605 GPRESSAVG: 40387000 34.4456 0.912506 -5.95922 -0.0279033 -29.2968 -43.1825 -8.60569 -45.6496 15.5229 TIMING: 40387000 CPU: 16497.6, 0.00968454/step Wall: 16497.6, 0.00968454/step, 25.8604 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40387000 1871.7361 10368.9082 6861.9664 86.8598 -81364.8005 502.3617 0.0000 0.0000 24576.6282 -37096.3401 312.3230 -61672.9683 -36919.1271 309.9463 120.6024 178.6976 350388.1361 6.5423 6.8906 PRESSURE: 40387500 384.747 24.9392 100.545 24.9392 241.633 -38.8873 100.545 -38.8873 84.8995 GPRESSURE: 40387500 426.882 -9.03425 117.28 56.8046 188.661 -44.5297 38.7395 -1.66221 149.853 PRESSAVG: 40387500 1.9425 -13.2547 -17.2044 -13.2547 17.0798 6.31567 -17.2044 6.31567 -12.5225 GPRESSAVG: 40387500 4.65709 -12.3043 -18.6675 -13.428 17.4759 5.45196 -16.9282 4.81405 -11.3936 TIMING: 40387500 CPU: 16502.5, 0.00972096/step Wall: 16502.5, 0.00972096/step, 25.9563 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40387500 1925.3027 10355.2749 6901.7862 85.8464 -81358.3276 563.6881 0.0000 0.0000 24408.6056 -37117.8238 310.1877 -61526.4293 -36936.3381 310.3554 237.0933 255.1321 349951.3961 2.1666 3.5798 PRESSURE: 40388000 -211.176 145.582 -289.448 145.582 -260.539 377.344 -289.448 377.344 -588.704 GPRESSURE: 40388000 -12.2949 79.9439 -254.65 130.098 -335.026 400.95 -236.847 491.864 -628.148 PRESSAVG: 40388000 -23.3269 33.4609 -48.1958 33.4609 23.0177 9.14996 -48.1958 9.14996 9.23897 GPRESSAVG: 40388000 -22.4995 34.6598 -46.7379 33.5598 24.3011 9.6919 -46.401 10.7556 9.98531 TIMING: 40388000 CPU: 16507.4, 0.00972232/step Wall: 16507.4, 0.00972232/step, 25.9586 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40388000 1920.9527 10478.7438 6888.8494 90.0493 -81360.1557 572.2526 0.0000 0.0000 24280.6679 -37128.6399 308.5619 -61409.3077 -36946.0068 310.9861 -353.4733 -325.1563 351165.3397 2.9766 3.9290 LDB: ============= START OF LOAD BALANCING ============== 16510.5 LDB: ============== END OF LOAD BALANCING =============== 16510.5 LDB: =============== DONE WITH MIGRATION ================ 16510.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16510.9 LDB: Largest compute 2463 load 0.045203 is 13.7% of average load 0.329698 LDB: Average compute 0.012427 is 3.8% of average load 0.329698 LDB: TIME 16510.9 LOAD: AVG 0.329698 MAX 0.35614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16510.9 LOAD: AVG 0.329698 MAX 0.35614 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16510.9 LOAD: AVG 0.329698 MAX 0.349196 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16510.9 LDB: =============== DONE WITH MIGRATION ================ 16510.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40388500 288.815 -10.0957 85.6875 -10.0957 113.576 103.48 85.6875 103.48 673.436 GPRESSURE: 40388500 298.403 30.9301 134.318 -30.9569 235.212 155.746 76.0857 201.062 642.94 PRESSAVG: 40388500 38.8375 34.6343 -13.9387 34.6343 17.5864 15.9296 -13.9387 15.9296 7.18141 GPRESSAVG: 40388500 39.3978 34.1867 -13.3151 34.0296 18.2042 17.4934 -15.4418 14.2783 5.81636 TIMING: 40388500 CPU: 16512.2, 0.00973294/step Wall: 16512.2, 0.00973294/step, 25.9856 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40388500 1866.7339 10603.5969 6952.1086 89.9886 -81681.4866 843.4599 0.0000 0.0000 24483.6471 -36841.9516 311.1414 -61325.5987 -36673.5538 309.6692 358.6089 392.1848 350245.2712 21.2018 21.1394 PRESSURE: 40389000 -213.306 -211.006 181.024 -211.006 -326.936 -230.782 181.024 -230.782 -515.027 GPRESSURE: 40389000 -245.927 -139.713 166.579 -108.137 -335.597 -137.981 -3.24131 -66.4688 -465.298 PRESSAVG: 40389000 -5.59356 -76.454 -41.7976 -76.454 -0.111399 -8.48769 -41.7976 -8.48769 -14.6898 GPRESSAVG: 40389000 -5.3652 -76.2147 -42.4387 -76.5859 -0.920297 -9.22243 -43.304 -6.68604 -13.7334 TIMING: 40389000 CPU: 16517.1, 0.00971374/step Wall: 16517.1, 0.00971374/step, 25.933 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40389000 1911.9263 10434.7485 6858.1887 90.4339 -81422.6119 468.7791 0.0000 0.0000 24390.2337 -37268.3015 309.9543 -61658.5352 -37088.9687 310.2993 -351.7564 -348.9406 351142.4458 -6.7983 -6.6730 PRESSURE: 40389500 236.821 -16.0655 673.358 -16.0655 -90.5817 234.371 673.358 234.371 51.3299 GPRESSURE: 40389500 135.025 120.251 570.843 4.20526 78.9568 267.789 499.013 256.904 89.1856 PRESSAVG: 40389500 -0.523548 23.2486 5.19706 23.2486 -63.9589 -47.0891 5.19706 -47.0891 57.705 GPRESSAVG: 40389500 -0.760717 25.1052 4.68573 21.8637 -62.8957 -46.867 3.77282 -46.2757 55.666 TIMING: 40389500 CPU: 16521.9, 0.00971352/step Wall: 16521.9, 0.00971352/step, 25.931 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40389500 1945.3422 10429.3413 6894.4108 99.1562 -81599.9268 735.7403 0.0000 0.0000 24217.5755 -37278.3604 307.7601 -61495.9359 -37104.4279 309.1211 65.8565 101.0558 349651.5964 -2.2591 -2.6635 LDB: ============= START OF LOAD BALANCING ============== 16526.1 LDB: ============== END OF LOAD BALANCING =============== 16526.1 LDB: =============== DONE WITH MIGRATION ================ 16526.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16526.5 LDB: Largest compute 100 load 0.042935 is 13.0% of average load 0.330387 LDB: Average compute 0.012471 is 3.8% of average load 0.330387 LDB: TIME 16526.5 LOAD: AVG 0.330387 MAX 0.367389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16526.5 LOAD: AVG 0.330387 MAX 0.367389 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16526.5 LOAD: AVG 0.330387 MAX 0.349592 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16526.5 LDB: =============== DONE WITH MIGRATION ================ 16526.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40390000 -443.659 49.7042 -173.451 49.7042 -167.35 -79.6539 -173.451 -79.6539 -432.797 GPRESSURE: 40390000 -488.262 5.46689 -198.197 131.055 77.9268 -120.403 -267.379 -23.8393 -542.169 PRESSAVG: 40390000 29.4826 22.4584 -9.908 22.4584 -26.2068 -37.6289 -9.908 -37.6289 15.9558 GPRESSAVG: 40390000 28.9424 20.9876 -10.7193 26.2338 -24.1808 -39.6227 -7.95905 -37.1577 17.3294 TIMING: 40390000 CPU: 16526.9, 0.00980974/step Wall: 16526.9, 0.00980974/step, 26.1866 hours remaining, 3902.511719 MB of memory 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 1918.2763 10388.6034 6886.3023 103.2880 -81509.2992 610.1814 0.0000 0.0000 24414.5260 -37188.1217 310.2630 -61602.6477 -37013.7558 309.6719 -347.9354 -317.5013 350481.7387 6.4105 7.3637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40390000 WRITING COORDINATES TO DCD FILE AT STEP 40390000 WRITING COORDINATES TO RESTART FILE AT STEP 40390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40390500 -293.692 216.586 22.8053 216.586 -234.795 13.7211 22.8053 13.7211 179.931 GPRESSURE: 40390500 -149.243 130.71 139.971 96.4512 -235.713 166.141 63.4557 131.152 97.5102 PRESSAVG: 40390500 -22.3202 19.9152 16.9002 19.9152 -6.68495 11.3815 16.9002 11.3815 3.14556 GPRESSAVG: 40390500 -19.8211 20.0834 17.3036 16.3888 -8.00225 12.1525 16.9818 11.4421 4.76575 TIMING: 40390500 CPU: 16531.8, 0.00979988/step Wall: 16531.8, 0.00979988/step, 26.1589 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40390500 1885.0879 10493.7359 6945.2223 100.9384 -81429.9796 451.9671 0.0000 0.0000 24442.0235 -37111.0045 310.6124 -61553.0280 -36936.3762 310.3328 -116.1853 -95.8154 348766.3249 -8.6198 -7.6859 PRESSURE: 40391000 -102.98 -280.218 -159.607 -280.218 -126.004 -226.901 -159.607 -226.901 -193.052 GPRESSURE: 40391000 -101.613 -392.842 -79.4209 -157.114 -121.273 -112.164 18.6451 -140.952 -106.169 PRESSAVG: 40391000 -61.9194 13.4253 -34.9112 13.4253 51.4981 -12.9646 -34.9112 -12.9646 15.714 GPRESSAVG: 40391000 -63.4759 12.5791 -33.4556 13.637 53.5085 -13.0352 -37.0463 -13.1548 15.6481 TIMING: 40391000 CPU: 16536.6, 0.00975555/step Wall: 16536.6, 0.00975555/step, 26.0392 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40391000 1892.1715 10402.0480 6912.1700 80.7736 -81728.5486 571.3070 0.0000 0.0000 24398.9758 -37471.1027 310.0654 -61870.0786 -37293.6339 309.7211 -140.6787 -109.6850 348577.4083 1.7642 1.8936 LDB: ============= START OF LOAD BALANCING ============== 16541.7 LDB: ============== END OF LOAD BALANCING =============== 16541.7 LDB: =============== DONE WITH MIGRATION ================ 16541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16542.1 LDB: Largest compute 2463 load 0.046041 is 14.0% of average load 0.329962 LDB: Average compute 0.012439 is 3.8% of average load 0.329962 LDB: TIME 16542.1 LOAD: AVG 0.329962 MAX 0.352248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16542.1 LOAD: AVG 0.329962 MAX 0.352248 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16542.1 LOAD: AVG 0.329962 MAX 0.349037 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16542.1 LDB: =============== DONE WITH MIGRATION ================ 16542.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40391500 -279.214 182.346 -6.54824 182.346 46.3636 114.996 -6.54824 114.996 292.354 GPRESSURE: 40391500 -93.8004 95.409 79.8373 272.894 -68.3647 71.1462 -90.8667 132.995 285.003 PRESSAVG: 40391500 12.4104 31.4346 -76.9506 31.4346 -17.9867 57.5185 -76.9506 57.5185 -8.67847 GPRESSAVG: 40391500 13.8165 30.6732 -75.6353 32.0814 -16.6066 56.8208 -78.2359 55.3448 -9.28258 TIMING: 40391500 CPU: 16541.5, 0.0097391/step Wall: 16541.5, 0.0097391/step, 25.9939 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40391500 1925.0153 10478.9130 6940.4121 90.5162 -81728.4878 853.2436 0.0000 0.0000 24282.6874 -37157.7004 308.5876 -61440.3877 -36990.2492 308.6597 19.8346 40.9461 350228.1024 -4.7516 -4.0242 PRESSURE: 40392000 216.471 105.454 -324.49 105.454 184.381 214.539 -324.49 214.539 202.717 GPRESSURE: 40392000 545.547 229.468 -162.971 179.384 52.9942 242.298 -267.763 253.722 91.4267 PRESSAVG: 40392000 33.1394 27.8486 -15.6183 27.8486 -6.41026 -21.8166 -15.6183 -21.8166 13.9173 GPRESSAVG: 40392000 34.0183 29.32 -15.9923 28.3848 -7.20019 -21.4401 -15.7444 -22.646 14.4208 TIMING: 40392000 CPU: 16546.4, 0.00973302/step Wall: 16546.4, 0.00973302/step, 25.9763 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40392000 1852.6286 10462.0099 6883.7852 102.6856 -81710.1215 744.1969 0.0000 0.0000 24454.7480 -37210.0674 310.7741 -61664.8154 -37020.9599 309.4209 201.1896 229.9893 350596.4146 13.5488 13.7463 PRESSURE: 40392500 113.745 396.14 409.251 396.14 548.717 234.196 409.251 234.196 -70.8343 GPRESSURE: 40392500 84.3712 224.76 430.766 331.883 514.435 104.592 353.649 202.377 34.0278 PRESSAVG: 40392500 -73.812 7.19202 8.32052 7.19202 10.7566 52.8797 8.32052 52.8797 -17.3739 GPRESSAVG: 40392500 -73.615 7.72596 5.81579 5.66078 10.1434 52.47 9.52611 52.5025 -17.8132 TIMING: 40392500 CPU: 16551.2, 0.00970084/step Wall: 16551.2, 0.00970084/step, 25.8891 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40392500 1938.5653 10510.0958 6903.5570 95.5437 -81483.1964 710.8231 0.0000 0.0000 24435.4588 -36889.1527 310.5290 -61324.6115 -36710.5331 310.4327 197.2092 210.9446 350283.0281 -26.8098 -27.0949 LDB: ============= START OF LOAD BALANCING ============== 16557.3 LDB: ============== END OF LOAD BALANCING =============== 16557.3 LDB: =============== DONE WITH MIGRATION ================ 16557.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16557.7 LDB: Largest compute 2463 load 0.043393 is 13.1% of average load 0.331777 LDB: Average compute 0.012464 is 3.8% of average load 0.331777 LDB: TIME 16557.7 LOAD: AVG 0.331777 MAX 0.361555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16557.7 LOAD: AVG 0.331777 MAX 0.361555 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16557.7 LOAD: AVG 0.331777 MAX 0.351385 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16557.7 LDB: =============== DONE WITH MIGRATION ================ 16557.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40393000 391.549 12.2071 -158.952 12.2071 -59.8825 8.09966 -158.952 8.09966 -195.315 GPRESSURE: 40393000 420.821 11.5028 -224.295 52.3695 19.2853 -95.3039 -138.39 155.924 -311.583 PRESSAVG: 40393000 -17.3762 70.9199 80.6203 70.9199 40.4345 4.53688 80.6203 4.53688 -16.2456 GPRESSAVG: 40393000 -18.9765 71.1179 82.1298 70.2798 42.9878 4.79423 79.3932 5.08301 -14.7563 TIMING: 40393000 CPU: 16556.1, 0.00971694/step Wall: 16556.1, 0.00971694/step, 25.9307 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40393000 1940.2715 10402.7054 6831.7908 96.5846 -81195.6676 478.4591 0.0000 0.0000 24347.0773 -37098.7789 309.4058 -61445.8562 -36922.2420 310.7136 45.4506 42.8410 349749.5368 2.2709 3.0850 PRESSURE: 40393500 279.828 42.4577 214.561 42.4577 -121.386 -40.1506 214.561 -40.1506 384.003 GPRESSURE: 40393500 292.952 30.6345 239.314 125.422 -119.385 -87.4377 162.978 -83.4975 402.542 PRESSAVG: 40393500 6.64058 41.4073 36.058 41.4073 48.4358 8.68721 36.058 8.68721 26.1233 GPRESSAVG: 40393500 7.43035 42.57 37.4228 40.7699 47.8935 8.62382 36.3356 10.3474 25.3114 TIMING: 40393500 CPU: 16560.9, 0.00971772/step Wall: 16560.9, 0.00971772/step, 25.9315 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40393500 1890.3650 10392.0715 6870.0051 99.0781 -81756.1544 689.9539 0.0000 0.0000 24503.5463 -37311.1346 311.3943 -61814.6809 -37140.6621 309.5509 180.8149 192.0364 349187.5147 27.0666 26.8784 PRESSURE: 40394000 235.812 336.544 659.277 336.544 66.4436 402.384 659.277 402.384 156.318 GPRESSURE: 40394000 270.733 348.227 738.381 240.393 -23.2442 407.588 680.683 314.94 341.995 PRESSAVG: 40394000 -4.07368 -9.15178 15.2326 -9.15178 -4.47963 6.78787 15.2326 6.78787 15.7761 GPRESSAVG: 40394000 -2.62117 -9.54463 14.46 -8.75226 -5.70692 7.07587 14.6966 5.12484 16.7489 TIMING: 40394000 CPU: 16565.8, 0.00966744/step Wall: 16565.8, 0.00966744/step, 25.796 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40394000 1927.8805 10312.1806 6905.5691 90.9102 -81698.9319 885.0528 0.0000 0.0000 24368.5110 -37208.8276 309.6782 -61577.3386 -37038.1048 309.7842 152.8581 196.4946 349879.0687 2.4076 2.8069 PRESSURE: 40394500 -143.104 -200.015 -182.245 -200.015 -267.278 116.604 -182.245 116.604 -38.1185 GPRESSURE: 40394500 -116.33 -161.217 -227.19 -92.34 -169.041 114.565 -119.456 141.353 -91.558 PRESSAVG: 40394500 4.29613 37.5999 11.1981 37.5999 15.8296 -23.1368 11.1981 -23.1368 43.5017 GPRESSAVG: 40394500 4.67037 41.0262 10.1452 39.0148 17.0693 -22.2346 11.6489 -22.1642 41.7494 TIMING: 40394500 CPU: 16570.6, 0.00970417/step Wall: 16570.6, 0.00970417/step, 25.8926 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40394500 1946.3158 10343.9080 6919.3286 84.8819 -81250.3407 579.8188 0.0000 0.0000 24479.2109 -36896.8768 311.0850 -61376.0877 -36721.8711 310.6459 -149.5001 -125.6433 351335.8932 21.2091 21.1630 LDB: ============= START OF LOAD BALANCING ============== 16572.8 LDB: ============== END OF LOAD BALANCING =============== 16572.8 LDB: =============== DONE WITH MIGRATION ================ 16572.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16573.2 LDB: Largest compute 2465 load 0.044740 is 13.6% of average load 0.328412 LDB: Average compute 0.012428 is 3.8% of average load 0.328412 LDB: TIME 16573.2 LOAD: AVG 0.328412 MAX 0.350465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16573.2 LOAD: AVG 0.328412 MAX 0.350465 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16573.2 LOAD: AVG 0.328412 MAX 0.347846 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16573.2 LDB: =============== DONE WITH MIGRATION ================ 16573.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40395000 56.5083 433.633 -95.1688 433.633 251.28 -304.668 -95.1688 -304.668 390.175 GPRESSURE: 40395000 58.3456 345.34 -165.09 185.452 323.345 -335.782 -252.553 -293.232 435.238 PRESSAVG: 40395000 11.8602 17.0174 5.11431 17.0174 12.7671 22.8173 5.11431 22.8173 29.9726 GPRESSAVG: 40395000 11.0898 15.6565 6.51166 16.5687 14.1226 22.7458 6.37998 22.7632 30.7844 TIMING: 40395000 CPU: 16575.4, 0.00966067/step Wall: 16575.4, 0.00966067/step, 25.7752 hours remaining, 3902.511719 MB of memory 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 1863.8439 10286.7030 6876.5617 77.6661 -81404.3551 658.8085 0.0000 0.0000 24483.1161 -37157.6557 311.1346 -61640.7718 -36979.1346 310.2802 232.6545 272.3096 349759.4654 18.2000 18.6656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40395000 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: 40395500 437.868 109.684 126.35 109.684 -416.606 -111.884 126.35 -111.884 104.078 GPRESSURE: 40395500 305.707 -184.621 57.6769 88.8266 -215.492 -102.186 18.5441 31.8737 130.17 PRESSAVG: 40395500 -49.8131 57.4096 46.4578 57.4096 44.1222 44.451 46.4578 44.451 -6.99232 GPRESSAVG: 40395500 -49.0839 57.1854 45.596 58.015 43.715 43.598 46.1264 44.8727 -6.59765 TIMING: 40395500 CPU: 16580.3, 0.00974216/step Wall: 16580.3, 0.00974216/step, 25.9913 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40395500 1841.6568 10431.7657 6880.3364 88.7657 -81253.5394 526.8829 0.0000 0.0000 24249.2506 -37234.8812 308.1626 -61484.1318 -37064.9244 309.3392 41.7798 73.4617 350225.7798 -4.2277 -3.9889 PRESSURE: 40396000 655.569 -41.3625 97.1759 -41.3625 -4.58207 226.241 97.1759 226.241 171.663 GPRESSURE: 40396000 591.015 -188.417 60.0148 89.5795 106.134 421.891 -63.2039 52.1961 186.823 PRESSAVG: 40396000 52.7681 45.3497 11.4121 45.3497 -73.0544 -0.0396494 11.4121 -0.0396494 35.0458 GPRESSAVG: 40396000 53.7405 45.3067 10.1965 44.0824 -73.0699 1.48637 11.0703 0.10458 37.4205 TIMING: 40396000 CPU: 16585.2, 0.00969413/step Wall: 16585.2, 0.00969413/step, 25.8618 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40396000 1889.6225 10532.1015 6920.0228 84.9113 -81078.2720 368.0950 0.0000 0.0000 24311.7368 -36971.7821 308.9567 -61283.5189 -36801.8357 310.3154 274.2166 294.6575 348016.9891 4.9198 6.0304 LDB: ============= START OF LOAD BALANCING ============== 16588.3 LDB: ============== END OF LOAD BALANCING =============== 16588.3 LDB: =============== DONE WITH MIGRATION ================ 16588.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16588.7 LDB: Largest compute 2463 load 0.045591 is 13.7% of average load 0.331685 LDB: Average compute 0.012503 is 3.8% of average load 0.331685 LDB: TIME 16588.7 LOAD: AVG 0.331685 MAX 0.352538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16588.7 LOAD: AVG 0.331685 MAX 0.352538 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16588.7 LOAD: AVG 0.331685 MAX 0.351052 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16588.7 LDB: =============== DONE WITH MIGRATION ================ 16588.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40396500 166.835 -52.4395 114.373 -52.4395 -445.666 -97.7034 114.373 -97.7034 -263.084 GPRESSURE: 40396500 119.441 -59.1421 354.959 -145.934 -422.494 -98.1888 212.633 -103.873 -127.422 PRESSAVG: 40396500 47.4006 61.4972 76.0033 61.4972 -44.3927 33.9443 76.0033 33.9443 -3.66714 GPRESSAVG: 40396500 47.3258 59.2803 76.9176 61.7995 -44.9982 33.7492 75.7064 34.4494 -3.40644 TIMING: 40396500 CPU: 16590, 0.00973937/step Wall: 16590, 0.00973937/step, 25.9811 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40396500 1911.5052 10363.5748 6862.3864 97.0625 -81163.5021 472.2270 0.0000 0.0000 24470.5081 -36986.2381 310.9744 -61456.7462 -36809.5047 310.2691 -180.6383 -143.4920 349751.5584 -0.2197 -0.3596 PRESSURE: 40397000 147.214 104.165 64.6553 104.165 167.059 43.4516 64.6553 43.4516 -212.655 GPRESSURE: 40397000 200.23 305.156 92.7267 214.75 175.084 -23.2004 -179.772 199.975 -140.758 PRESSAVG: 40397000 84.0227 85.9197 73.3676 85.9197 -35.6326 -1.83725 73.3676 -1.83725 -8.9381 GPRESSAVG: 40397000 83.9011 87.5419 73.4325 85.2235 -34.9756 -2.9096 73.656 -2.64634 -11.4179 TIMING: 40397000 CPU: 16594.9, 0.00970656/step Wall: 16594.9, 0.00970656/step, 25.8922 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40397000 1930.0094 10543.8651 6841.3815 91.7134 -81081.5352 528.0230 0.0000 0.0000 24493.6919 -36652.8508 311.2690 -61146.5427 -36483.8392 311.4611 33.8728 78.1852 349313.2711 13.1507 12.5026 PRESSURE: 40397500 254.244 -81.1138 -272.291 -81.1138 -35.893 -284.95 -272.291 -284.95 390.259 GPRESSURE: 40397500 293.348 -123.71 -329.32 -74.8633 133.083 -280.263 -360.449 -243.428 286.574 PRESSAVG: 40397500 -5.64707 35.6683 -3.45868 35.6683 -24.6565 -54.6049 -3.45868 -54.6049 -11.7766 GPRESSAVG: 40397500 -4.29833 34.4026 -2.75733 35.39 -25.8207 -54.454 -4.35377 -53.0889 -12.4301 TIMING: 40397500 CPU: 16599.8, 0.009755/step Wall: 16599.8, 0.009755/step, 26.0201 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40397500 1866.5852 10399.5328 6886.8162 88.4592 -81303.7594 668.3038 0.0000 0.0000 24411.5497 -36982.5126 310.2251 -61394.0623 -36810.7518 310.7248 202.8699 237.6684 351087.0725 -14.0267 -14.1830 LDB: ============= START OF LOAD BALANCING ============== 16603.9 LDB: ============== END OF LOAD BALANCING =============== 16603.9 LDB: =============== DONE WITH MIGRATION ================ 16603.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16604.3 LDB: Largest compute 2463 load 0.045177 is 13.6% of average load 0.331363 LDB: Average compute 0.012438 is 3.8% of average load 0.331363 LDB: TIME 16604.3 LOAD: AVG 0.331363 MAX 0.357496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16604.3 LOAD: AVG 0.331363 MAX 0.357496 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16604.3 LOAD: AVG 0.331363 MAX 0.351018 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16604.3 LDB: =============== DONE WITH MIGRATION ================ 16604.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40398000 -54.1961 148.584 68.4585 148.584 154.503 -220.079 68.4585 -220.079 143.818 GPRESSURE: 40398000 30.5382 32.0053 143.857 46.7723 159.239 -212.31 62.2972 -264.137 138.672 PRESSAVG: 40398000 40.2426 -35.522 -10.5436 -35.522 -28.545 -1.2459 -10.5436 -1.2459 -6.87007 GPRESSAVG: 40398000 39.7229 -35.1541 -13.9111 -36.146 -29.2935 1.80448 -10.3495 -2.66304 -6.67218 TIMING: 40398000 CPU: 16604.6, 0.00970703/step Wall: 16604.6, 0.00970703/step, 25.8908 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40398000 1967.5357 10350.2040 6857.0016 86.0750 -81143.6758 493.4584 0.0000 0.0000 24213.6629 -37175.7382 307.7104 -61389.4012 -37004.6657 309.8806 81.3752 109.4831 349880.5579 1.6092 1.2524 PRESSURE: 40398500 -233.007 136.581 104.147 136.581 54.3463 -89.2887 104.147 -89.2887 -231.028 GPRESSURE: 40398500 -138.707 97.9101 -9.53992 125.098 1.69844 16.9652 -149.746 -65.2351 -247.798 PRESSAVG: 40398500 34.0474 10.5144 -16.1728 10.5144 -56.7623 0.457405 -16.1728 0.457405 -11.4411 GPRESSAVG: 40398500 34.0881 10.8673 -13.329 9.92044 -56.6446 -1.03921 -15.7504 -0.758024 -12.5376 TIMING: 40398500 CPU: 16609.5, 0.00969514/step Wall: 16609.5, 0.00969514/step, 25.8577 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40398500 1957.2290 10396.7633 6899.2401 95.6818 -81322.5011 460.5739 0.0000 0.0000 24486.4345 -37026.5786 311.1768 -61513.0131 -36840.3220 310.1036 -136.5630 -128.2688 349308.5703 -11.3853 -11.6980 PRESSURE: 40399000 316.561 -57.5595 -72.6698 -57.5595 235.545 201.463 -72.6698 201.463 125.462 GPRESSURE: 40399000 290.459 -43.1283 -18.1994 10.076 296.322 280.78 158.517 292.644 198.008 PRESSAVG: 40399000 -52.0919 -7.62877 -31.0404 -7.62877 29.9539 -4.25561 -31.0404 -4.25561 -8.99644 GPRESSAVG: 40399000 -51.1297 -7.46864 -32.1762 -7.08504 30.5106 -4.39698 -30.7781 -2.82465 -10.4448 TIMING: 40399000 CPU: 16614.3, 0.00971047/step Wall: 16614.3, 0.00971047/step, 25.8973 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40399000 1877.8655 10373.5511 6885.2228 82.6477 -81370.6996 667.8115 0.0000 0.0000 24501.1969 -36982.4041 311.3644 -61483.6010 -36806.7675 310.7191 225.8561 261.5964 350515.5600 -10.3782 -10.3546 LDB: ============= START OF LOAD BALANCING ============== 16619.4 LDB: ============== END OF LOAD BALANCING =============== 16619.4 LDB: =============== DONE WITH MIGRATION ================ 16619.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16619.8 LDB: Largest compute 2463 load 0.041696 is 12.6% of average load 0.331496 LDB: Average compute 0.012474 is 3.8% of average load 0.331496 LDB: TIME 16619.8 LOAD: AVG 0.331496 MAX 0.354472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16619.8 LOAD: AVG 0.331496 MAX 0.354472 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16619.8 LOAD: AVG 0.331496 MAX 0.350897 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16619.8 LDB: =============== DONE WITH MIGRATION ================ 16619.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40399500 0.714326 -90.507 -117.149 -90.507 -523.57 60.6657 -117.149 60.6657 -90.0334 GPRESSURE: 40399500 -23.4518 -311.022 -120.105 -40.1034 -327.56 76.203 66.2468 194.818 -245.386 PRESSAVG: 40399500 16.0048 -35.3375 1.88793 -35.3375 4.08847 -6.46173 1.88793 -6.46173 7.19533 GPRESSAVG: 40399500 14.9167 -33.228 0.496805 -36.3421 3.68381 -5.85177 3.45591 -4.48217 7.02257 TIMING: 40399500 CPU: 16619.2, 0.00970222/step Wall: 16619.2, 0.00970222/step, 25.8739 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40399500 1952.6787 10377.2789 6840.3030 94.3063 -81475.6266 591.6449 0.0000 0.0000 24258.6376 -37360.7772 308.2819 -61619.4148 -37186.7452 309.2839 -204.2962 -198.7992 350574.7692 9.0962 8.5410 PRESSURE: 40400000 -118.555 -323.233 -44.6946 -323.233 263.822 -132.483 -44.6946 -132.483 247.493 GPRESSURE: 40400000 -134.417 -133.911 -75.9665 -166.269 373.078 -101.788 4.13433 -12.737 218.583 PRESSAVG: 40400000 21.7497 -29.1505 -15.0492 -29.1505 26.5455 9.72494 -15.0492 9.72494 18.6851 GPRESSAVG: 40400000 20.5187 -28.6994 -16.7074 -29.2946 27.6964 10.6667 -17.0097 8.76088 17.8508 TIMING: 40400000 CPU: 16624, 0.00963141/step Wall: 16624, 0.00963141/step, 25.6838 hours remaining, 3902.511719 MB of memory 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 1895.2195 10402.5721 6869.6628 90.6437 -81385.1246 654.7341 0.0000 0.0000 24101.9717 -37370.3208 306.2910 -61472.2926 -37206.8091 308.8649 130.9198 152.4146 351047.6734 22.3268 22.0220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40400000 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: 40400500 -174.955 -59.1062 51.7152 -59.1062 229.704 236.261 51.7152 236.261 -337.283 GPRESSURE: 40400500 -95.9152 -10.1795 -49.6882 -109.843 198.603 143.742 64.454 75.7021 -344.926 PRESSAVG: 40400500 -7.70191 -57.1599 -5.81546 -57.1599 9.56864 -53.7753 -5.81546 -53.7753 4.53009 GPRESSAVG: 40400500 -8.43741 -55.8423 -6.29503 -56.8568 9.71692 -55.4832 -5.17332 -54.9738 4.28265 TIMING: 40400500 CPU: 16628.8, 0.00969177/step Wall: 16628.8, 0.00969177/step, 25.8434 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40400500 1845.8635 10428.5199 6852.0787 82.0593 -81740.7785 653.6516 0.0000 0.0000 24217.5472 -37661.0582 307.7597 -61878.6054 -37490.1181 308.0091 -94.1779 -80.7459 349932.4125 2.1323 1.8541 LDB: ============= START OF LOAD BALANCING ============== 16634.9 LDB: ============== END OF LOAD BALANCING =============== 16634.9 LDB: =============== DONE WITH MIGRATION ================ 16634.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16635.3 LDB: Largest compute 2652 load 0.044474 is 13.5% of average load 0.330427 LDB: Average compute 0.012476 is 3.8% of average load 0.330427 LDB: TIME 16635.3 LOAD: AVG 0.330427 MAX 0.355829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16635.3 LOAD: AVG 0.330427 MAX 0.355829 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16635.3 LOAD: AVG 0.330427 MAX 0.349601 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16635.3 LDB: =============== DONE WITH MIGRATION ================ 16635.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40401000 -366.112 -8.18854 565.699 -8.18854 -150.782 29.694 565.699 29.694 -214.195 GPRESSURE: 40401000 -240.855 114.293 527.921 160.612 -129.67 60.9319 426.185 1.97755 -225.618 PRESSAVG: 40401000 -22.7351 -3.41098 22.9126 -3.41098 34.6665 38.072 22.9126 38.072 -9.53665 GPRESSAVG: 40401000 -23.5099 -4.43586 22.9788 -2.63288 33.625 39.2312 21.855 38.4948 -8.63068 TIMING: 40401000 CPU: 16633.7, 0.00973178/step Wall: 16633.7, 0.00973178/step, 25.9487 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40401000 1898.7416 10361.4781 6897.5843 93.0698 -81274.5724 506.7516 0.0000 0.0000 24307.4310 -37209.5159 308.9020 -61516.9470 -37041.2625 308.6232 -243.6963 -198.7146 350365.2611 0.7983 0.4948 PRESSURE: 40401500 -75.6195 -61.2818 -22.4577 -61.2818 -846.799 -151.393 -22.4577 -151.393 -618.311 GPRESSURE: 40401500 -281.469 46.5073 -82.6389 -128.579 -744.289 -85.8434 21.5582 -183.652 -390.648 PRESSAVG: 40401500 -45.6231 14.3015 -9.81459 14.3015 -10.2071 4.98111 -9.81459 4.98111 8.48394 GPRESSAVG: 40401500 -46.1087 15.2664 -10.8524 15.7038 -8.19086 7.07069 -9.48486 4.50562 9.15281 TIMING: 40401500 CPU: 16638.5, 0.00967142/step Wall: 16638.5, 0.00967141/step, 25.7864 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40401500 1931.8814 10461.6534 6897.9841 95.5843 -81286.9050 302.4462 0.0000 0.0000 24206.9593 -37390.3963 307.6252 -61597.3556 -37219.5755 309.8237 -513.5764 -472.1355 351015.3171 -15.7821 -15.0489 PRESSURE: 40402000 306.924 -9.12669 -26.3215 -9.12669 -381.383 69.2466 -26.3215 69.2466 257.545 GPRESSURE: 40402000 376.938 -172.704 20.3175 -9.86239 -352.899 -226.326 -283.285 -31.5462 273.809 PRESSAVG: 40402000 68.6919 3.85752 -17.3047 3.85752 -19.6673 11.6741 -17.3047 11.6741 -16.5809 GPRESSAVG: 40402000 70.123 3.67947 -16.5343 4.18369 -19.837 9.4644 -17.4171 8.497 -17.1345 TIMING: 40402000 CPU: 16643.4, 0.00969733/step Wall: 16643.4, 0.00969733/step, 25.8541 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40402000 1883.4438 10273.0884 6877.4185 99.1461 -81450.2779 623.1124 0.0000 0.0000 24432.5998 -37261.4689 310.4927 -61694.0687 -37080.4148 309.1053 61.0284 99.2826 349429.2680 10.8146 11.0505 PRESSURE: 40402500 281.404 662.819 -559.304 662.819 -77.0111 -244.563 -559.304 -244.563 629.853 GPRESSURE: 40402500 292.98 454.042 -716.947 648.4 58.2449 -203.995 -351.873 55.7251 566.109 PRESSAVG: 40402500 9.2744 60.2443 -33.6941 60.2443 -5.02498 31.1041 -33.6941 31.1041 -0.15831 GPRESSAVG: 40402500 9.73139 61.3373 -34.2127 63.209 -5.19197 33.6785 -30.4864 31.6779 -0.0220309 TIMING: 40402500 CPU: 16648.2, 0.00964669/step Wall: 16648.2, 0.00964669/step, 25.7178 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40402500 1902.4424 10389.4592 6876.4952 85.5385 -81475.0612 648.6270 0.0000 0.0000 24298.7425 -37273.7564 308.7916 -61572.4990 -37099.3177 309.9701 278.0819 305.7781 351404.9962 1.3637 1.5058 LDB: ============= START OF LOAD BALANCING ============== 16650.4 LDB: ============== END OF LOAD BALANCING =============== 16650.4 LDB: =============== DONE WITH MIGRATION ================ 16650.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16650.8 LDB: Largest compute 78 load 0.042361 is 12.8% of average load 0.329747 LDB: Average compute 0.012456 is 3.8% of average load 0.329747 LDB: TIME 16650.8 LOAD: AVG 0.329747 MAX 0.358874 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16650.8 LOAD: AVG 0.329747 MAX 0.358874 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16650.8 LOAD: AVG 0.329747 MAX 0.349302 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16650.8 LDB: =============== DONE WITH MIGRATION ================ 16650.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40403000 -14.9985 -166.692 18.3982 -166.692 108.085 20.265 18.3982 20.265 215.458 GPRESSURE: 40403000 54.8956 -157.729 -0.384442 -177.853 102.807 -3.47611 -62.6033 -76.5551 244.058 PRESSAVG: 40403000 -5.228 42.6972 -29.0718 42.6972 37.2526 -19.3696 -29.0718 -19.3696 -2.97494 GPRESSAVG: 40403000 -5.16121 40.1951 -28.247 42.3832 39.1057 -20.5179 -30.2445 -20.1902 -3.87474 TIMING: 40403000 CPU: 16653.1, 0.00974103/step Wall: 16653.1, 0.00974103/step, 25.968 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40403000 1876.8881 10541.9110 6884.5378 95.1791 -81278.1424 549.3769 0.0000 0.0000 24433.5805 -36896.6690 310.5051 -61330.2495 -36720.7914 310.7507 102.8482 133.9205 349483.0198 9.6832 10.0233 PRESSURE: 40403500 -247.983 177.818 7.52491 177.818 218.192 391.353 7.52491 391.353 56.726 GPRESSURE: 40403500 -175.948 240.476 -191.063 134.957 125.293 246.437 -177.749 364.631 132.739 PRESSAVG: 40403500 43.2311 52.3143 3.67457 52.3143 16.4991 -21.4407 3.67457 -21.4407 29.8099 GPRESSAVG: 40403500 43.3058 54.635 2.94307 52.3552 14.2999 -21.3587 3.7694 -20.4541 30.7455 TIMING: 40403500 CPU: 16657.9, 0.00970291/step Wall: 16657.9, 0.00970291/step, 25.865 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40403500 1936.2624 10630.1347 6884.0944 89.9618 -81230.0044 526.5206 0.0000 0.0000 24526.5015 -36636.5290 311.6860 -61163.0304 -36463.9696 312.0779 8.9784 27.3614 349501.5591 29.8467 29.4504 PRESSURE: 40404000 -315.642 -152.75 316.266 -152.75 2.59735 74.5021 316.266 74.5021 -545.928 GPRESSURE: 40404000 -198.351 -122.472 276.668 -135.803 5.75397 118.651 213.489 37.1291 -536.154 PRESSAVG: 40404000 -5.08875 21.5335 -24.2726 21.5335 22.7648 -44.3943 -24.2726 -44.3943 -12.6093 GPRESSAVG: 40404000 -5.24016 20.2443 -27.0315 21.212 22.6881 -43.3683 -22.8924 -44.2154 -13.3534 TIMING: 40404000 CPU: 16662.8, 0.00974369/step Wall: 16662.8, 0.00974369/step, 25.9723 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40404000 1946.7143 10405.5983 6882.2543 85.6999 -81287.5858 550.2109 0.0000 0.0000 24410.3565 -37006.7515 310.2100 -61417.1080 -36832.4930 311.6266 -286.3243 -242.9170 350531.8705 1.6889 1.3649 LDB: ============= START OF LOAD BALANCING ============== 16666 LDB: ============== END OF LOAD BALANCING =============== 16666 LDB: =============== DONE WITH MIGRATION ================ 16666 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16666.4 LDB: Largest compute 111 load 0.041809 is 12.6% of average load 0.332600 LDB: Average compute 0.012471 is 3.7% of average load 0.332600 LDB: TIME 16666.4 LOAD: AVG 0.3326 MAX 0.362376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16666.4 LOAD: AVG 0.3326 MAX 0.362376 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16666.4 LOAD: AVG 0.3326 MAX 0.351395 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16666.4 LDB: =============== DONE WITH MIGRATION ================ 16666.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40404500 324.515 -273.249 -563.8 -273.249 -375.884 218.254 -563.8 218.254 202.591 GPRESSURE: 40404500 242.706 -127.913 -589.088 -157.646 -211.323 194.98 -319.264 129.71 171.531 PRESSAVG: 40404500 22.533 -1.17813 -54.6959 -1.17813 -36.8739 11.7448 -54.6959 11.7448 3.41265 GPRESSAVG: 40404500 22.857 -2.64372 -54.5855 0.216375 -37.6567 9.80174 -53.2139 13.1368 0.682075 TIMING: 40404500 CPU: 16667.7, 0.00979054/step Wall: 16667.7, 0.00979054/step, 26.0959 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40404500 1943.3124 10338.9740 6916.7120 85.1411 -81267.6117 696.9166 0.0000 0.0000 24360.1825 -36926.3731 309.5724 -61286.5556 -36748.9920 310.7488 50.4074 67.6380 350252.9929 -3.6428 -4.7059 WRITING COORDINATES TO DCD FILE AT STEP 40405000 WRITING COORDINATES TO RESTART FILE AT STEP 40405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40405000 -494.594 -243.448 -101.562 -243.448 -190.267 22.2247 -101.562 22.2247 -303.66 GPRESSURE: 40405000 -440.34 -189.692 -45.0472 -308.393 -127.536 -9.48797 53.4639 35.6198 -342.471 PRESSAVG: 40405000 63.5843 15.08 -79.0857 15.08 -53.9472 26.6732 -79.0857 26.6732 -3.01616 GPRESSAVG: 40405000 62.5385 16.0661 -78.0569 17.3433 -52.5822 28.0839 -80.231 27.2261 -2.29162 TIMING: 40405000 CPU: 16672.6, 0.00977398/step Wall: 16672.6, 0.00977398/step, 26.0504 hours remaining, 3902.511719 MB of memory 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 1874.8135 10469.2164 6887.1384 84.3341 -81482.7139 619.4789 0.0000 0.0000 24504.3679 -37043.3646 311.4047 -61547.7325 -36877.9370 310.7632 -329.5071 -303.4490 351043.2143 2.2070 2.5549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40405000 WRITING VELOCITIES TO RESTART FILE AT STEP 40405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40405500 124.884 104.636 112.552 104.636 -59.0345 85.7855 112.552 85.7855 99.3361 GPRESSURE: 40405500 95.891 238.287 71.0293 -3.48547 -88.1512 214.496 -14.5169 204.656 193.097 PRESSAVG: 40405500 78.1997 -22.0663 40.8664 -22.0663 10.65 46.611 40.8664 46.611 -34.8378 GPRESSAVG: 40405500 76.268 -20.5318 40.0084 -22.9887 9.92466 45.6608 40.3557 47.5729 -34.5011 TIMING: 40405500 CPU: 16677.5, 0.00975394/step Wall: 16677.5, 0.00975394/step, 25.9956 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40405500 1880.7593 10310.3976 6882.4623 92.3167 -81813.9483 837.5757 0.0000 0.0000 24411.0321 -37399.4045 310.2186 -61810.4367 -37226.9188 309.6355 55.0618 66.9456 348584.2424 18.0040 17.2305 LDB: ============= START OF LOAD BALANCING ============== 16681.6 LDB: ============== END OF LOAD BALANCING =============== 16681.6 LDB: =============== DONE WITH MIGRATION ================ 16681.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16682 LDB: Largest compute 276 load 0.043584 is 13.2% of average load 0.330508 LDB: Average compute 0.012488 is 3.8% of average load 0.330508 LDB: TIME 16682 LOAD: AVG 0.330508 MAX 0.359141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16682 LOAD: AVG 0.330508 MAX 0.359141 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16682 LOAD: AVG 0.330508 MAX 0.348824 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16682 LDB: =============== DONE WITH MIGRATION ================ 16682 Info: useSync: 1 useProxySync: 0 PRESSURE: 40406000 -27.8549 -221.237 -266.451 -221.237 239.536 -155.819 -266.451 -155.819 -162.47 GPRESSURE: 40406000 -62.5883 4.7433 -418.644 72.4439 288.815 -123.065 -229.76 -327.285 -193.253 PRESSAVG: 40406000 -25.6591 15.1573 -45.0627 15.1573 47.2107 -10.6613 -45.0627 -10.6613 0.0981646 GPRESSAVG: 40406000 -23.4695 13.7958 -46.1486 17.0646 46.8303 -11.8576 -44.524 -11.5139 0.242441 TIMING: 40406000 CPU: 16682.4, 0.00980126/step Wall: 16682.4, 0.00980126/step, 26.1204 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40406000 1861.3718 10364.0109 6842.3167 88.6674 -81368.8785 435.3746 0.0000 0.0000 24330.2572 -37446.8800 309.1921 -61777.1372 -37260.9282 309.2330 16.4040 10.9912 349608.2879 7.2166 7.8677 PRESSURE: 40406500 -63.8414 -161.211 -76.0088 -161.211 -305.638 -112.121 -76.0088 -112.121 -38.5842 GPRESSURE: 40406500 -86.6289 -298.44 -27.8507 -161.243 -279.707 -167.557 -270.479 -348.697 68.6639 PRESSAVG: 40406500 -10.3568 14.4413 -69.324 14.4413 -13.5116 -70.8132 -69.324 -70.8132 -4.94469 GPRESSAVG: 40406500 -9.35015 13.7698 -69.3149 14.0671 -14.8406 -71.6021 -70.8179 -70.7787 -6.84293 TIMING: 40406500 CPU: 16687.2, 0.00975732/step Wall: 16687.2, 0.00975732/step, 26.0019 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40406500 1875.7778 10253.1939 6879.9952 90.7470 -81470.0305 532.5654 0.0000 0.0000 24473.9032 -37363.8480 311.0175 -61837.7512 -37177.2999 309.9278 -136.0211 -99.2241 349145.0542 -9.6044 -10.3446 PRESSURE: 40407000 53.8986 -21.1018 -492.504 -21.1018 207.047 -162.494 -492.504 -162.494 380.461 GPRESSURE: 40407000 218.045 44.9021 -372.215 37.8892 44.5396 -89.9087 -387.775 -328.226 453.146 PRESSAVG: 40407000 62.064 32.9347 -57.0724 32.9347 -61.1572 30.2272 -57.0724 30.2272 39.7153 GPRESSAVG: 40407000 64.591 33.783 -59.0885 34.3254 -64.0983 31.0797 -55.5224 30.7932 40.4709 TIMING: 40407000 CPU: 16692.1, 0.00969603/step Wall: 16692.1, 0.00969603/step, 25.8372 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40407000 1944.0633 10481.7691 6775.8945 90.8281 -81114.4867 444.8842 0.0000 0.0000 24569.3081 -36807.7394 312.2300 -61377.0474 -36626.0114 310.1357 213.8020 238.5770 350052.6940 13.5407 13.6545 LDB: ============= START OF LOAD BALANCING ============== 16697.2 LDB: ============== END OF LOAD BALANCING =============== 16697.2 LDB: =============== DONE WITH MIGRATION ================ 16697.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16697.6 LDB: Largest compute 210 load 0.044735 is 13.5% of average load 0.331255 LDB: Average compute 0.012453 is 3.8% of average load 0.331255 LDB: TIME 16697.6 LOAD: AVG 0.331255 MAX 0.354795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16697.6 LOAD: AVG 0.331255 MAX 0.354795 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16697.6 LOAD: AVG 0.331255 MAX 0.350708 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16697.6 LDB: =============== DONE WITH MIGRATION ================ 16697.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40407500 -192.069 -191.863 -217.499 -191.863 -261.115 -32.9316 -217.499 -32.9316 -557.676 GPRESSURE: 40407500 -141.387 -263.009 -163.947 -141.015 -308.49 28.9588 -469.118 -31.2048 -472.786 PRESSAVG: 40407500 66.9258 5.68877 29.5322 5.68877 -55.1203 -33.0843 29.5322 -33.0843 -13.0984 GPRESSAVG: 40407500 65.588 6.256 30.2824 5.03265 -55.7897 -33.1872 29.3544 -33.6833 -13.2095 TIMING: 40407500 CPU: 16697, 0.00972525/step Wall: 16697, 0.00972525/step, 25.9137 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40407500 1909.3696 10402.8408 6874.4360 86.3108 -81220.0314 518.3559 0.0000 0.0000 24656.7465 -36771.9718 313.3411 -61428.7183 -36583.5296 311.8991 -336.9533 -307.5542 351670.4475 -0.4310 -1.1371 PRESSURE: 40408000 -262.128 445.575 -127.785 445.575 -915.114 -144.038 -127.785 -144.038 -131.501 GPRESSURE: 40408000 -336.734 326.17 -189.03 368.11 -870.163 -106.114 -112.209 -168.718 -69.9447 PRESSAVG: 40408000 -24.3527 32.1401 -56.6581 32.1401 -44.4085 -38.8494 -56.6581 -38.8494 -7.85135 GPRESSAVG: 40408000 -23.8836 34.1275 -56.9268 32.4882 -43.9935 -39.4139 -54.3138 -37.9476 -5.72353 TIMING: 40408000 CPU: 16701.8, 0.00963339/step Wall: 16701.8, 0.00963339/step, 25.6676 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40408000 1936.3383 10383.4328 6862.7413 93.7066 -80691.0159 159.7443 0.0000 0.0000 24430.1521 -36824.9005 310.4616 -61255.0526 -36647.6041 311.4740 -436.2477 -425.6139 350897.8869 -25.5375 -24.5336 PRESSURE: 40408500 -20.3651 332.988 -243.714 332.988 -580.001 36.3238 -243.714 36.3238 -251.195 GPRESSURE: 40408500 -56.4631 277.176 -185.96 215.631 -581.025 -103.187 -213.034 222.88 -218.609 PRESSAVG: 40408500 -58.0855 34.4208 -80.9676 34.4208 5.23492 2.65867 -80.9676 2.65867 -5.32118 GPRESSAVG: 40408500 -57.2277 34.9785 -79.4186 34.2507 4.53085 2.25548 -83.2249 3.76602 -5.85949 TIMING: 40408500 CPU: 16706.6, 0.00966528/step Wall: 16706.6, 0.00966528/step, 25.7513 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40408500 1938.6452 10417.5722 6858.6254 94.0723 -80936.8341 381.2488 0.0000 0.0000 24443.3297 -36803.3406 310.6290 -61246.6703 -36627.5037 311.6976 -283.8539 -285.3656 351624.6118 -19.3906 -19.5188 LDB: ============= START OF LOAD BALANCING ============== 16712.7 LDB: ============== END OF LOAD BALANCING =============== 16712.7 LDB: =============== DONE WITH MIGRATION ================ 16712.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16713.1 LDB: Largest compute 2465 load 0.045418 is 13.8% of average load 0.329957 LDB: Average compute 0.012484 is 3.8% of average load 0.329957 LDB: TIME 16713.1 LOAD: AVG 0.329957 MAX 0.351012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16713.1 LOAD: AVG 0.329957 MAX 0.351012 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16713.1 LOAD: AVG 0.329957 MAX 0.348975 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16713.1 LDB: =============== DONE WITH MIGRATION ================ 16713.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40409000 -139.478 157.314 -171.537 157.314 -64.9857 -16.6342 -171.537 -16.6342 15.6354 GPRESSURE: 40409000 63.6754 113.626 -435.005 341.403 -91.5072 -17.0303 -296.086 -190.329 -103.802 PRESSAVG: 40409000 -12.9083 56.5111 -20.121 56.5111 6.32378 19.9653 -20.121 19.9653 12.474 GPRESSAVG: 40409000 -12.8261 56.2929 -22.4276 57.8349 3.86242 22.3678 -20.3756 18.8746 11.5349 TIMING: 40409000 CPU: 16711.5, 0.00976508/step Wall: 16711.5, 0.00976508/step, 26.0158 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40409000 1917.0639 10505.8981 6891.4826 87.0262 -81247.9641 447.5817 0.0000 0.0000 24330.1131 -37068.7984 309.1902 -61398.9115 -36897.3097 311.0601 -62.9429 -43.8778 350433.6232 1.9632 0.8571 PRESSURE: 40409500 243.724 -160.642 153.301 -160.642 -235.457 21.4884 153.301 21.4884 242.989 GPRESSURE: 40409500 291.299 52.0754 154.135 -120.176 -72.9203 53.2962 4.0135 -65.6003 104.496 PRESSAVG: 40409500 33.1393 37.4401 56.8934 37.4401 -38.3707 27.5661 56.8934 27.5661 -0.0993937 GPRESSAVG: 40409500 33.7736 37.3861 57.3582 38.9749 -35.5404 27.139 55.374 27.9383 0.880249 TIMING: 40409500 CPU: 16716.4, 0.0097479/step Wall: 16716.4, 0.0097479/step, 25.9687 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40409500 1854.3186 10292.4628 6912.0252 87.7651 -81378.2679 512.6211 0.0000 0.0000 24456.9409 -37262.1343 310.8020 -61719.0752 -37080.8600 310.0935 83.7518 107.6251 348157.4997 -1.7769 -0.2955 PRESSURE: 40410000 425.12 234.69 40.3207 234.69 527.7 154.11 40.3207 154.11 277.379 GPRESSURE: 40410000 451.969 373.987 -17.0424 215.337 595.292 108.76 38.4059 459.34 246.351 PRESSAVG: 40410000 -10.8773 -20.079 35.5396 -20.079 73.075 -50.4112 35.5396 -50.4112 19.712 GPRESSAVG: 40410000 -9.75034 -19.7514 35.9677 -21.0674 72.2783 -51.8662 36.6323 -50.2157 19.2429 TIMING: 40410000 CPU: 16721.2, 0.00963868/step Wall: 16721.2, 0.00963868/step, 25.6764 hours remaining, 3902.511719 MB of memory 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 1833.9745 10472.3729 6864.1472 95.5496 -81429.1971 531.7592 0.0000 0.0000 24546.2903 -37085.1035 311.9375 -61631.3938 -36911.2375 310.4438 410.0664 431.2039 348305.0110 27.3032 27.2569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40410000 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: 40410500 158.326 10.895 43.7872 10.895 34.0988 -85.9018 43.7872 -85.9018 -108.004 GPRESSURE: 40410500 197.908 23.9151 111.691 -25.3227 94.349 -157.485 18.127 16.8564 -156.195 PRESSAVG: 40410500 -34.3723 -36.9378 1.15014 -36.9378 18.0259 13.0631 1.15014 13.0631 -22.3262 GPRESSAVG: 40410500 -31.6495 -36.2397 2.52927 -36.1404 18.8394 12.1548 1.35454 11.9295 -21.7963 TIMING: 40410500 CPU: 16726.1, 0.00974663/step Wall: 16726.1, 0.00974663/step, 25.9626 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40410500 1926.7299 10255.6100 6914.6834 90.3844 -81316.4471 629.8649 0.0000 0.0000 24428.6625 -37070.5120 310.4426 -61499.1745 -36891.9834 310.2009 28.1406 45.3539 349571.4044 -12.8909 -11.5354 LDB: ============= START OF LOAD BALANCING ============== 16728.2 LDB: ============== END OF LOAD BALANCING =============== 16728.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16728.2 LDB: ============= START OF LOAD BALANCING ============== 16728.6 LDB: Largest compute 2465 load 0.044706 is 13.5% of average load 0.330876 LDB: Average compute 0.012451 is 3.8% of average load 0.330876 LDB: TIME 16728.6 LOAD: AVG 0.330876 MAX 0.358444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16728.6 LOAD: AVG 0.330876 MAX 0.358444 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16728.6 LOAD: AVG 0.330876 MAX 0.349979 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16728.6 LDB: =============== DONE WITH MIGRATION ================ 16728.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40411000 -94.5433 -101.478 77.9639 -101.478 392.16 -116.211 77.9639 -116.211 -375.746 GPRESSURE: 40411000 2.18469 -166.545 -21.9712 -336.145 229.079 -87.0416 42.659 -95.3222 -225.314 PRESSAVG: 40411000 28.4588 -9.28674 -15.7976 -9.28674 22.999 -42.9678 -15.7976 -42.9678 -4.11737 GPRESSAVG: 40411000 28.8458 -10.0312 -16.0743 -9.54607 21.5006 -43.9394 -16.9612 -44.4113 -2.63472 TIMING: 40411000 CPU: 16730.9, 0.00977758/step Wall: 16730.9, 0.00977758/step, 26.0437 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40411000 1927.7976 10535.1926 6869.0159 106.1558 -81316.9309 535.6760 0.0000 0.0000 24222.2171 -37120.8759 307.8191 -61343.0930 -36942.6360 309.7476 -26.0433 1.9831 349673.3203 15.7801 15.9039 PRESSURE: 40411500 68.9188 -124.095 30.9896 -124.095 -400.846 138.528 30.9896 138.528 -111.697 GPRESSURE: 40411500 -18.3715 -251.839 59.3666 -115.93 -351.526 8.63327 -70.232 204.33 -39.0878 PRESSAVG: 40411500 -36.3793 43.0307 9.24193 43.0307 35.9441 -13.4849 9.24193 -13.4849 1.90503 GPRESSAVG: 40411500 -35.8713 43.5026 7.5136 42.4132 37.5264 -14.1592 8.70463 -14.3904 1.00849 TIMING: 40411500 CPU: 16735.8, 0.00980078/step Wall: 16735.8, 0.00980077/step, 26.1041 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40411500 1912.3438 10513.2151 6870.5336 79.8899 -81143.6098 297.0428 0.0000 0.0000 24294.9958 -37175.5889 308.7440 -61470.5847 -36992.1479 309.7676 -147.8747 -136.3283 349578.5376 0.4900 0.8879 PRESSURE: 40412000 921.767 9.73579 183.704 9.73579 753.095 -510.814 183.704 -510.814 417.475 GPRESSURE: 40412000 919.586 43.9147 206.347 67.5531 734.912 -547.028 96.2616 -591.737 400.494 PRESSAVG: 40412000 28.6397 -42.2559 14.1635 -42.2559 -17.3057 34.5274 14.1635 34.5274 5.23203 GPRESSAVG: 40412000 27.9075 -40.7338 15.6638 -43.7144 -16.2432 34.8732 15.4312 33.5839 3.55409 TIMING: 40412000 CPU: 16740.7, 0.00977719/step Wall: 16740.7, 0.0097772/step, 26.0399 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40412000 1966.6548 10558.8674 6879.4262 91.6117 -81667.9593 838.2038 0.0000 0.0000 24415.3300 -36917.8654 310.2732 -61333.1954 -36747.3159 309.9725 697.4458 684.9976 348506.9002 5.5220 5.0728 LDB: ============= START OF LOAD BALANCING ============== 16743.9 LDB: ============== END OF LOAD BALANCING =============== 16743.9 LDB: =============== DONE WITH MIGRATION ================ 16743.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16744.3 LDB: Largest compute 78 load 0.044877 is 13.6% of average load 0.330578 LDB: Average compute 0.012471 is 3.8% of average load 0.330578 LDB: TIME 16744.3 LOAD: AVG 0.330578 MAX 0.357936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16744.3 LOAD: AVG 0.330578 MAX 0.357936 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16744.3 LOAD: AVG 0.330578 MAX 0.350202 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16744.3 LDB: =============== DONE WITH MIGRATION ================ 16744.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40412500 127.522 137.84 -74.9362 137.84 178.488 37.3872 -74.9362 37.3872 -531.806 GPRESSURE: 40412500 167.353 75.4941 -111.456 19.1744 31.0875 19.7464 62.4474 62.9106 -380.884 PRESSAVG: 40412500 19.379 20.0345 -15.864 20.0345 27.7457 20.7436 -15.864 20.7436 13.6882 GPRESSAVG: 40412500 20.5228 18.5616 -17.6821 21.8793 28.8792 20.307 -14.957 21.1269 13.513 TIMING: 40412500 CPU: 16745.6, 0.00979636/step Wall: 16745.6, 0.00979636/step, 26.0896 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40412500 1915.3825 10553.7855 6896.7251 91.2816 -81531.9992 762.6244 0.0000 0.0000 24330.5214 -36981.6787 309.1954 -61312.2001 -36805.1377 310.8194 -75.2653 -60.8147 349760.3967 20.2710 20.9717 PRESSURE: 40413000 -188.871 -90.0205 326.207 -90.0205 -646.482 -153.624 326.207 -153.624 -180.672 GPRESSURE: 40413000 -102.476 -184.378 189.592 -24.5766 -694.259 -89.5484 224.289 -160.439 -91.047 PRESSAVG: 40413000 -2.43131 59.1693 12.0406 59.1693 -27.851 2.03098 12.0406 2.03098 0.515215 GPRESSAVG: 40413000 -0.917712 59.5335 11.5221 58.2784 -26.4426 3.81061 11.4028 1.03755 1.16746 TIMING: 40413000 CPU: 16750.5, 0.00982312/step Wall: 16750.5, 0.00982312/step, 26.1595 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40413000 1927.7061 10453.6110 6889.4606 93.8105 -81361.0805 505.2111 0.0000 0.0000 24561.4428 -36929.8384 312.1300 -61491.2811 -36744.9757 311.7853 -338.6749 -295.9274 349830.6453 -9.9224 -8.7309 PRESSURE: 40413500 138.892 -194.471 147.025 -194.471 124.223 -38.9483 147.025 -38.9483 437.014 GPRESSURE: 40413500 170.329 -273.495 165.076 -152.428 151.462 -39.8443 117.854 -106.504 443.697 PRESSAVG: 40413500 -21.5343 29.9126 42.483 29.9126 -1.86672 -66.605 42.483 -66.605 15.2815 GPRESSAVG: 40413500 -19.6267 32.1081 43.5181 26.9821 -1.6355 -69.2121 43.0494 -67.1112 15.4519 TIMING: 40413500 CPU: 16755.4, 0.00979083/step Wall: 16755.4, 0.00979083/step, 26.0722 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40413500 1922.1813 10425.9626 6883.7122 99.5670 -81348.2126 576.7219 0.0000 0.0000 24436.1716 -37003.8960 310.5380 -61440.0676 -36822.6206 310.7335 233.3762 255.1625 350145.3661 -2.7065 -1.9368 LDB: ============= START OF LOAD BALANCING ============== 16759.6 LDB: ============== END OF LOAD BALANCING =============== 16759.6 LDB: =============== DONE WITH MIGRATION ================ 16759.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16760 LDB: Largest compute 78 load 0.045403 is 13.8% of average load 0.329320 LDB: Average compute 0.012473 is 3.8% of average load 0.329320 LDB: TIME 16760 LOAD: AVG 0.32932 MAX 0.358674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16760 LOAD: AVG 0.32932 MAX 0.358674 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16760 LOAD: AVG 0.32932 MAX 0.348111 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16760 LDB: =============== DONE WITH MIGRATION ================ 16760 Info: useSync: 1 useProxySync: 0 PRESSURE: 40414000 63.3887 265.79 242.348 265.79 -127 -99.6528 242.348 -99.6528 60.3699 GPRESSURE: 40414000 120.479 168.728 228.014 193.163 -179.738 -141.064 320.758 -91.4581 54.1578 PRESSAVG: 40414000 -15.7557 83.4302 -10.3273 83.4302 -27.0161 -22.9856 -10.3273 -22.9856 -11.2483 GPRESSAVG: 40414000 -18.0092 83.0342 -10.258 84.339 -24.486 -23.2776 -7.94975 -21.7795 -10.3482 TIMING: 40414000 CPU: 16760.3, 0.00980858/step Wall: 16760.3, 0.00980858/step, 26.1181 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40414000 1866.2843 10303.7470 6909.5487 91.1655 -81162.6257 519.8031 0.0000 0.0000 24423.2683 -37048.8088 310.3741 -61472.0771 -36866.8504 310.3440 -1.0804 -1.7003 349967.6245 -18.0067 -17.6145 PRESSURE: 40414500 111.229 -163.682 -159.465 -163.682 221.349 -305.922 -159.465 -305.922 -69.8416 GPRESSURE: 40414500 101.645 -72.6425 -139.057 -3.2442 368.109 -369.926 -50.3182 -167.029 -129.31 PRESSAVG: 40414500 44.6069 2.53993 -4.3399 2.53993 -44.8971 -42.0466 -4.3399 -42.0466 -8.49457 GPRESSAVG: 40414500 45.176 4.0022 -4.4043 3.79488 -44.7817 -41.417 -4.22273 -40.1698 -8.17989 TIMING: 40414500 CPU: 16765.2, 0.00967939/step Wall: 16765.2, 0.00967939/step, 25.7727 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40414500 1834.4103 10408.5602 6854.0959 87.6264 -81461.9883 599.5576 0.0000 0.0000 24366.2496 -37311.4883 309.6495 -61677.7380 -37136.5944 308.8543 87.5789 113.4815 348890.7175 -2.9283 -2.5952 PRESSURE: 40415000 467.547 269.056 -161.75 269.056 262.69 -127.563 -161.75 -127.563 668.585 GPRESSURE: 40415000 470.065 113.635 -339.819 116.604 317.744 -81.3211 -302.11 -79.7508 601.504 PRESSAVG: 40415000 -16.6123 15.5981 -2.33799 15.5981 49.15 9.81897 -2.33799 9.81897 -4.43016 GPRESSAVG: 40415000 -18.2815 14.0029 -2.0021 15.8393 49.5497 9.73743 -5.02033 9.07984 -3.87107 TIMING: 40415000 CPU: 16770, 0.00971102/step Wall: 16770, 0.00971102/step, 25.8556 hours remaining, 3902.511719 MB of memory 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 1887.3501 10414.8887 6867.2566 84.3413 -81412.4082 734.2525 0.0000 0.0000 24433.5817 -36990.7372 310.5051 -61424.3189 -36817.0672 309.2775 466.2743 463.1043 350142.6004 9.3692 9.1324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40415000 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 LDB: ============= START OF LOAD BALANCING ============== 16775.1 LDB: ============== END OF LOAD BALANCING =============== 16775.1 LDB: =============== DONE WITH MIGRATION ================ 16775.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16775.5 LDB: Largest compute 2465 load 0.044900 is 13.6% of average load 0.330219 LDB: Average compute 0.012488 is 3.8% of average load 0.330219 LDB: TIME 16775.5 LOAD: AVG 0.330219 MAX 0.357885 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16775.5 LOAD: AVG 0.330219 MAX 0.357885 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16775.5 LOAD: AVG 0.330219 MAX 0.349401 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16775.5 LDB: =============== DONE WITH MIGRATION ================ 16775.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40415500 -249.58 -161.325 266.531 -161.325 -125.854 -107.672 266.531 -107.672 -111.599 GPRESSURE: 40415500 -221.299 -197.548 303.368 -63.1624 -99.4516 -125.239 337.608 -218.27 -118.818 PRESSAVG: 40415500 42.0899 11.7742 21.7873 11.7742 9.81761 -21.7677 21.7873 -21.7677 9.58377 GPRESSAVG: 40415500 42.6353 11.917 19.9625 12.6061 9.63387 -21.8587 21.6457 -23.3206 10.5813 TIMING: 40415500 CPU: 16774.9, 0.00972518/step Wall: 16774.9, 0.00972518/step, 25.8919 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40415500 1873.4236 10447.7946 6849.5646 88.6788 -81091.3998 392.6376 0.0000 0.0000 24150.1030 -37289.1975 306.9027 -61439.3005 -37107.5914 309.6751 -162.3444 -146.5229 349423.2188 20.4971 20.9502 PRESSURE: 40416000 -370.473 2.21835 129.206 2.21835 245.411 144.958 129.206 144.958 -299.429 GPRESSURE: 40416000 -286.636 13.8953 177.011 197.886 98.9065 257.896 221.155 109.567 -187.128 PRESSAVG: 40416000 14.4718 57.3587 -10.0369 57.3587 -27.3127 -32.2124 -10.0369 -32.2124 24.0269 GPRESSAVG: 40416000 14.3812 60.4795 -10.3197 58.5739 -28.4343 -31.3665 -11.8146 -31.5749 23.6423 TIMING: 40416000 CPU: 16779.8, 0.00972707/step Wall: 16779.8, 0.00972707/step, 25.8956 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40416000 1926.7636 10474.3413 6848.4659 84.7881 -81521.5142 590.9218 0.0000 0.0000 24422.8344 -37173.3991 310.3686 -61596.2336 -36998.9424 309.5801 -141.4968 -124.9523 350026.5379 3.7287 3.1964 PRESSURE: 40416500 -315.021 40.2808 -116.092 40.2808 -313.775 -502.928 -116.092 -502.928 -806.36 GPRESSURE: 40416500 -334.181 -75.5294 -13.4157 -121.774 -353.484 -493.35 -131.242 -373.104 -644.94 PRESSAVG: 40416500 -3.80917 44.4441 -6.04651 44.4441 -8.76891 -49.3185 -6.04651 -49.3185 -3.80547 GPRESSAVG: 40416500 -4.26085 42.4695 -6.4514 42.2566 -9.61061 -49.5024 -5.65672 -48.64 -2.85827 TIMING: 40416500 CPU: 16784.6, 0.00968548/step Wall: 16784.6, 0.00968548/step, 25.7836 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40416500 1868.4674 10433.8097 6831.8675 78.8397 -81204.8154 434.0341 0.0000 0.0000 24468.7577 -37089.0394 310.9522 -61557.7971 -36899.0630 310.5631 -478.3854 -444.2019 350581.2612 -5.4612 -5.5766 LDB: ============= START OF LOAD BALANCING ============== 16790.7 LDB: ============== END OF LOAD BALANCING =============== 16790.7 LDB: =============== DONE WITH MIGRATION ================ 16790.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16791.1 LDB: Largest compute 2463 load 0.045078 is 13.7% of average load 0.330179 LDB: Average compute 0.012458 is 3.8% of average load 0.330179 LDB: TIME 16791.1 LOAD: AVG 0.330179 MAX 0.352371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16791.1 LOAD: AVG 0.330179 MAX 0.352371 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16791.1 LOAD: AVG 0.330179 MAX 0.349795 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16791.1 LDB: =============== DONE WITH MIGRATION ================ 16791.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40417000 -313.161 -194.184 299.881 -194.184 383.54 -257.671 299.881 -257.671 -244.9 GPRESSURE: 40417000 -466.823 -274.881 296.093 33.4879 367.554 -313.399 218.816 -145.488 -80.4857 PRESSAVG: 40417000 36.1612 4.39185 2.39106 4.39185 25.2994 44.419 2.39106 44.419 15.3515 GPRESSAVG: 40417000 36.5226 7.19065 0.918664 5.43712 26.8415 47.2121 1.03134 42.1155 15.5935 TIMING: 40417000 CPU: 16789.5, 0.00970952/step Wall: 16789.5, 0.00970952/step, 25.8462 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40417000 1925.9468 10422.6220 6827.6077 93.4258 -81350.7218 461.1284 0.0000 0.0000 24445.3698 -37174.6213 310.6549 -61619.9911 -36999.3047 310.7397 -58.1739 -59.9183 349433.5593 25.6040 26.3192 PRESSURE: 40417500 -16.9481 182.78 343.67 182.78 265.19 111.355 343.67 111.355 66.1878 GPRESSURE: 40417500 19.7303 95.055 372.241 312.851 259.832 170.487 311.698 205.865 121.075 PRESSAVG: 40417500 12.2471 16.7019 -22.8826 16.7019 23.5222 33.6197 -22.8826 33.6197 -2.34792 GPRESSAVG: 40417500 14.666 15.4532 -23.8539 17.4612 23.9821 32.7838 -22.8892 34.2781 -1.8827 TIMING: 40417500 CPU: 16794.3, 0.0096551/step Wall: 16794.3, 0.00965509/step, 25.7 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40417500 1884.0403 10421.1064 6852.0227 81.0715 -81661.3530 762.4485 0.0000 0.0000 24213.6418 -37447.0217 307.7101 -61660.6635 -37270.6676 309.2619 104.8100 133.5458 350068.7547 11.1405 12.2552 PRESSURE: 40418000 -316.575 206.417 -64.0665 206.417 -346.124 -331.403 -64.0665 -331.403 -435.892 GPRESSURE: 40418000 -272.45 10.1962 50.9933 309.779 -246.312 -426.778 73.9125 -271.82 -484.505 PRESSAVG: 40418000 -19.2034 56.3133 -22.8971 56.3133 15.5278 -25.8359 -22.8971 -25.8359 13.335 GPRESSAVG: 40418000 -20.2354 56.2453 -22.3937 55.588 15.6177 -27.6261 -21.7901 -25.7501 13.5785 TIMING: 40418000 CPU: 16799.1, 0.00963787/step Wall: 16799.1, 0.00963787/step, 25.6528 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40418000 1898.5554 10463.4103 6823.6250 87.4307 -81182.8473 396.0109 0.0000 0.0000 24320.0931 -37193.7220 309.0629 -61513.8151 -37013.7845 309.1628 -366.1972 -334.4222 351011.9359 3.2198 2.9869 PRESSURE: 40418500 377.351 136.725 384.467 136.725 -9.90856 164.755 384.467 164.755 -44.9819 GPRESSURE: 40418500 433.894 31.7191 457.098 73.7905 9.27592 144.083 174.676 266.257 -96.3327 PRESSAVG: 40418500 -63.8641 39.4199 3.91234 39.4199 19.2462 -7.73378 3.91234 -7.73378 -2.93465 GPRESSAVG: 40418500 -65.4455 37.4804 4.98231 38.7897 17.4906 -7.27453 2.04856 -7.70844 -0.386124 TIMING: 40418500 CPU: 16803.9, 0.00966081/step Wall: 16803.9, 0.00966081/step, 25.7125 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40418500 1924.2452 10489.9677 6866.4273 92.2321 -81381.0594 658.3969 0.0000 0.0000 24371.6195 -36978.1708 309.7177 -61349.7903 -36805.7756 311.0506 107.4870 115.6123 350441.4982 -15.8508 -16.1137 LDB: ============= START OF LOAD BALANCING ============== 16806.1 LDB: ============== END OF LOAD BALANCING =============== 16806.1 LDB: =============== DONE WITH MIGRATION ================ 16806.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16806.5 LDB: Largest compute 2464 load 0.045097 is 13.7% of average load 0.328972 LDB: Average compute 0.012451 is 3.8% of average load 0.328972 LDB: TIME 16806.5 LOAD: AVG 0.328972 MAX 0.351753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16806.5 LOAD: AVG 0.328972 MAX 0.351753 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16806.5 LOAD: AVG 0.328972 MAX 0.34709 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16806.5 LDB: =============== DONE WITH MIGRATION ================ 16806.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40419000 375.475 -209.363 136.857 -209.363 -734.529 -49.4864 136.857 -49.4864 -471.252 GPRESSURE: 40419000 442.568 -197.871 16.3466 -2.86463 -597.036 15.0219 92.6752 44.9676 -578.892 PRESSAVG: 40419000 26.8264 19.4978 4.37894 19.4978 -44.8189 5.21342 4.37894 5.21342 23.1012 GPRESSAVG: 40419000 27.5434 21.0735 4.10004 19.9988 -44.2316 5.19149 4.01436 5.83222 21.2128 TIMING: 40419000 CPU: 16808.8, 0.00966868/step Wall: 16808.8, 0.00966868/step, 25.7321 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40419000 1973.8401 10360.9648 6835.5852 79.3195 -81458.7254 708.8553 0.0000 0.0000 24373.9462 -37126.2142 309.7473 -61500.1604 -36953.5705 309.9161 -276.7685 -244.4533 352032.1960 1.7029 1.5082 PRESSURE: 40419500 -171.468 -4.06411 319.743 -4.06411 243.788 481.039 319.743 481.039 369.617 GPRESSURE: 40419500 41.1967 3.24148 252.294 55.54 276.783 451.66 78.3132 287.937 182.873 PRESSAVG: 40419500 83.5609 58.9561 -34.884 58.9561 -91.7221 -63.542 -34.884 -63.542 22.7664 GPRESSAVG: 40419500 84.2712 58.7413 -36.7699 57.1082 -91.7601 -65.1151 -34.1766 -64.0299 21.8902 TIMING: 40419500 CPU: 16813.6, 0.00960567/step Wall: 16813.6, 0.00960567/step, 25.5631 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40419500 1842.4763 10307.8453 6848.0167 93.0879 -81367.3760 646.5923 0.0000 0.0000 24440.7403 -37188.6171 310.5961 -61629.3574 -37015.8324 310.0550 147.3122 166.9510 349386.4186 4.8684 4.8005 PRESSURE: 40420000 -177.015 -41.5199 -1.85247 -41.5199 -727.593 82.6903 -1.85247 82.6903 134.54 GPRESSURE: 40420000 -181.49 -141.659 -5.73317 -18.7331 -771.033 133.906 38.9065 -1.39353 253.235 PRESSAVG: 40420000 67.2111 17.4076 38.9668 17.4076 -25.1431 -41.335 38.9668 -41.335 -3.42161 GPRESSAVG: 40420000 68.6516 15.7723 38.8811 17.2064 -24.1501 -40.8745 37.0445 -41.488 -3.03299 TIMING: 40420000 CPU: 16818.4, 0.00962608/step Wall: 16818.4, 0.00962608/step, 25.6161 hours remaining, 3902.511719 MB of memory 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 1889.0687 10365.0505 6838.3327 80.8110 -81566.2575 566.7981 0.0000 0.0000 24400.6086 -37425.5878 310.0861 -61826.1964 -37249.7929 309.6445 -256.6895 -233.0959 350124.4280 12.8822 13.8228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40420000 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 LDB: ============= START OF LOAD BALANCING ============== 16821.5 LDB: ============== END OF LOAD BALANCING =============== 16821.5 LDB: =============== DONE WITH MIGRATION ================ 16821.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16821.9 LDB: Largest compute 77 load 0.045101 is 13.6% of average load 0.331005 LDB: Average compute 0.012466 is 3.8% of average load 0.331005 LDB: TIME 16821.9 LOAD: AVG 0.331005 MAX 0.358851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16821.9 LOAD: AVG 0.331005 MAX 0.358851 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16821.9 LOAD: AVG 0.331005 MAX 0.349881 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16821.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16821.9 PRESSURE: 40420500 41.5176 109.256 100.836 109.256 419.22 7.07921 100.836 7.07921 550.877 GPRESSURE: 40420500 131.36 57.121 83.7273 85.4455 542.816 16.0124 206.223 141.023 355.756 PRESSAVG: 40420500 58.9258 28.9886 -31.6686 28.9886 -70.2283 14.8545 -31.6686 14.8545 -10.1877 GPRESSAVG: 40420500 60.1362 26.8142 -32.1348 28.2575 -70.5644 12.081 -31.5657 14.6409 -10.8312 TIMING: 40420500 CPU: 16823.2, 0.00973247/step Wall: 16823.2, 0.00973246/step, 25.8978 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40420500 1960.7327 10406.4287 6861.6373 86.5243 -81668.4458 658.4581 0.0000 0.0000 24365.5428 -37329.1219 309.6405 -61694.6647 -37148.7942 309.4391 337.2050 343.3110 349448.5099 -7.1634 -7.0865 PRESSURE: 40421000 -15.6374 -109.236 59.7616 -109.236 -353.849 156.896 59.7616 156.896 -60.6133 GPRESSURE: 40421000 96.8874 -171.19 67.9738 -3.63151 -278.498 96.3476 -57.0692 113.403 -142.348 PRESSAVG: 40421000 153.383 61.4343 -56.5563 61.4343 -113.038 -18.8187 -56.5563 -18.8187 -12.1335 GPRESSAVG: 40421000 154.209 59.7799 -55.2033 61.8144 -114.248 -18.6655 -59.185 -20.3292 -10.7567 TIMING: 40421000 CPU: 16828.1, 0.00972302/step Wall: 16828.1, 0.00972302/step, 25.8713 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40421000 1857.6070 10445.2881 6816.3020 85.9488 -81772.5006 784.5615 0.0000 0.0000 24620.9322 -37161.8610 312.8860 -61782.7932 -36992.7517 309.5497 -143.3666 -107.9861 349969.0268 9.4038 9.7348 PRESSURE: 40421500 -213.386 -158.691 66.2187 -158.691 -244.913 -466.165 66.2187 -466.165 298.961 GPRESSURE: 40421500 -146.319 -233.233 84.0997 -26.3778 -133.289 -425.518 107.614 -426.137 218.518 PRESSAVG: 40421500 68.9128 25.8712 22.8993 25.8712 -46.9299 38.8555 22.8993 38.8555 19.1026 GPRESSAVG: 40421500 67.7984 27.2946 22.7188 24.9787 -47.9127 37.341 22.8444 39.9988 19.3163 TIMING: 40421500 CPU: 16833, 0.00971267/step Wall: 16833, 0.00971267/step, 25.8424 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40421500 1908.8906 10391.5182 6912.6471 86.2552 -81239.4576 515.3185 0.0000 0.0000 24291.5535 -37133.2744 308.7002 -61424.8279 -36966.7630 309.9182 -53.1127 -20.3637 348740.7849 13.6952 13.0673 LDB: ============= START OF LOAD BALANCING ============== 16837.1 LDB: ============== END OF LOAD BALANCING =============== 16837.1 LDB: =============== DONE WITH MIGRATION ================ 16837.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16837.5 LDB: Largest compute 2465 load 0.042156 is 12.8% of average load 0.328739 LDB: Average compute 0.012410 is 3.8% of average load 0.328739 LDB: TIME 16837.5 LOAD: AVG 0.328739 MAX 0.358219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16837.5 LOAD: AVG 0.328739 MAX 0.358219 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16837.5 LOAD: AVG 0.328739 MAX 0.348177 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16837.5 LDB: =============== DONE WITH MIGRATION ================ 16837.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40422000 21.4651 -251.961 73.7937 -251.961 -32.8443 -15.6151 73.7937 -15.6151 346.13 GPRESSURE: 40422000 -43.7914 -285.255 9.70982 -367.259 -7.95814 77.687 218.724 -224.873 409.023 PRESSAVG: 40422000 -19.6625 23.2854 -7.60958 23.2854 -14.6681 16.2789 -7.60958 16.2789 -2.67317 GPRESSAVG: 40422000 -19.8062 21.562 -8.13676 24.6715 -14.7177 15.74 -4.71283 16.5988 -2.62483 TIMING: 40422000 CPU: 16837.8, 0.00975407/step Wall: 16837.8, 0.00975407/step, 25.9512 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40422000 1898.6321 10376.2844 6859.8543 80.3098 -81305.9504 539.1709 0.0000 0.0000 24360.6479 -37191.0509 309.5783 -61551.6988 -37014.2616 310.0363 111.5837 119.0913 349085.7416 -12.3346 -12.3829 PRESSURE: 40422500 22.1942 -222.039 179.178 -222.039 607.769 -268.673 179.178 -268.673 143.858 GPRESSURE: 40422500 32.1257 -255.443 121.181 -25.1443 595.945 -252.186 374.454 -285.834 241.089 PRESSAVG: 40422500 18.7121 58.7616 20.6392 58.7616 7.47874 -27.4607 20.6392 -27.4607 -4.67162 GPRESSAVG: 40422500 19.0274 58.3634 22.282 55.4906 6.10518 -29.3241 20.9055 -26.9669 -3.5091 TIMING: 40422500 CPU: 16842.8, 0.00983026/step Wall: 16842.8, 0.00983026/step, 26.1526 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40422500 1942.5120 10408.7045 6868.1704 84.6629 -81424.7173 590.6449 0.0000 0.0000 24534.1174 -36995.9052 311.7828 -61530.0226 -36822.0325 310.9469 257.9405 289.7199 348558.0814 7.1731 7.2078 PRESSURE: 40423000 247.004 -56.7094 -187.218 -56.7094 638.55 -87.1492 -187.218 -87.1492 232.997 GPRESSURE: 40423000 313.023 -113.805 -267.366 -106.853 537.706 -99.7218 -197.008 69.5176 360.254 PRESSAVG: 40423000 6.76393 21.2725 -33.2381 21.2725 -15.5515 -22.7027 -33.2381 -22.7027 6.25619 GPRESSAVG: 40423000 6.77336 22.356 -33.5138 20.3682 -15.5864 -21.2246 -32.9738 -24.0513 5.70027 TIMING: 40423000 CPU: 16847.6, 0.00974473/step Wall: 16847.6, 0.00974473/step, 25.9237 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40423000 1875.0125 10367.0248 6897.4260 87.0847 -81608.0514 552.9881 0.0000 0.0000 24463.3578 -37365.1575 310.8835 -61828.5153 -37188.6131 310.2241 372.8504 403.6608 349148.1506 -0.8438 -1.0376 LDB: ============= START OF LOAD BALANCING ============== 16852.7 LDB: ============== END OF LOAD BALANCING =============== 16852.7 LDB: =============== DONE WITH MIGRATION ================ 16852.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16853.1 LDB: Largest compute 78 load 0.046596 is 14.1% of average load 0.331064 LDB: Average compute 0.012459 is 3.8% of average load 0.331064 LDB: TIME 16853.1 LOAD: AVG 0.331064 MAX 0.359147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16853.1 LOAD: AVG 0.331064 MAX 0.359147 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16853.1 LOAD: AVG 0.331064 MAX 0.349254 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16853.1 LDB: =============== DONE WITH MIGRATION ================ 16853.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40423500 -593.492 165.312 -254.653 165.312 -109.702 -91.9416 -254.653 -91.9416 -615.272 GPRESSURE: 40423500 -586.364 294.856 -222.606 272.718 -145.593 -84.1575 -265.645 -140.881 -538.554 PRESSAVG: 40423500 33.4946 -14.2117 2.8997 -14.2117 -49.7429 61.9288 2.8997 61.9288 -20.989 GPRESSAVG: 40423500 34.1083 -15.8033 4.9745 -15.4237 -51.5511 60.7631 2.99916 59.8674 -20.0133 TIMING: 40423500 CPU: 16852.5, 0.00968603/step Wall: 16852.5, 0.00968603/step, 25.7662 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40423500 1913.1879 10414.1924 6834.3900 96.0608 -81443.0350 565.9948 0.0000 0.0000 24497.4886 -37121.7206 311.3173 -61619.2091 -36939.5085 309.0266 -439.4888 -423.5036 350171.6620 -12.4124 -12.4854 PRESSURE: 40424000 -267.052 -344.96 66.3168 -344.96 -359.541 128.445 66.3168 128.445 -128.379 GPRESSURE: 40424000 -260.743 -384.33 28.2912 -315.851 -431.314 141.291 -2.59314 82.9283 -13.6853 PRESSAVG: 40424000 23.9875 29.5547 -17.2966 29.5547 -35.7667 -1.50145 -17.2966 -1.50145 -1.71217 GPRESSAVG: 40424000 24.6292 29.2353 -19.6946 29.6958 -35.6047 -1.67275 -14.886 -0.0658019 -2.39243 TIMING: 40424000 CPU: 16857.3, 0.00973549/step Wall: 16857.3, 0.00973549/step, 25.8964 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40424000 1885.6250 10588.3093 6832.9783 80.0372 -81600.9020 428.0922 0.0000 0.0000 24475.1208 -37310.7391 311.0330 -61785.8600 -37133.8594 309.7220 -251.6572 -235.2474 348071.6382 -4.4971 -4.4559 PRESSURE: 40424500 -444.203 166.667 -55.3633 166.667 -283.163 -251.552 -55.3633 -251.552 -218.868 GPRESSURE: 40424500 -419.132 138.961 128.766 193.551 -229.963 -388.536 -198.621 -340.111 -225.162 PRESSAVG: 40424500 46.0834 69.2391 4.73731 69.2391 -10.2988 -35.5297 4.73731 -35.5297 18.9708 GPRESSAVG: 40424500 47.512 69.1007 6.58099 68.3143 -10.3221 -36.7983 5.07234 -34.5047 18.6084 TIMING: 40424500 CPU: 16862.2, 0.009737/step Wall: 16862.2, 0.009737/step, 25.8991 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40424500 1956.5300 10372.2601 6784.3691 97.2716 -81198.4062 321.2710 0.0000 0.0000 24323.9310 -37342.7734 309.1117 -61666.7044 -37173.6763 308.9898 -315.4114 -291.4191 349098.1602 18.2518 18.5994 LDB: ============= START OF LOAD BALANCING ============== 16868.3 LDB: ============== END OF LOAD BALANCING =============== 16868.3 LDB: =============== DONE WITH MIGRATION ================ 16868.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16868.7 LDB: Largest compute 2463 load 0.046223 is 14.0% of average load 0.330587 LDB: Average compute 0.012503 is 3.8% of average load 0.330587 LDB: TIME 16868.7 LOAD: AVG 0.330587 MAX 0.357482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16868.7 LOAD: AVG 0.330587 MAX 0.357482 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16868.7 LOAD: AVG 0.330587 MAX 0.349263 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16868.7 LDB: =============== DONE WITH MIGRATION ================ 16868.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40425000 14.6935 362.674 -139 362.674 259.53 -114.547 -139 -114.547 601.21 GPRESSURE: 40425000 66.0121 323.618 -205.548 232.672 232.223 -108.016 -240.421 -92.36 684.805 PRESSAVG: 40425000 43.1563 150.501 -18.8599 150.501 -12.1344 1.43116 -18.8599 1.43116 8.71247 GPRESSAVG: 40425000 43.4762 151.325 -20.7242 149.574 -13.0089 2.81581 -18.0671 0.19331 9.63859 TIMING: 40425000 CPU: 16867.1, 0.00972599/step Wall: 16867.1, 0.00972599/step, 25.8684 hours remaining, 3902.511719 MB of memory 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 1860.1041 10490.8522 6883.0653 88.6851 -81462.9121 704.1698 0.0000 0.0000 24385.0876 -37050.9480 309.8889 -61436.0356 -36877.8650 310.5973 291.8112 327.6800 348956.3277 13.2448 13.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40425000 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: 40425500 310.184 39.8807 127.028 39.8807 149.29 198.142 127.028 198.142 687.805 GPRESSURE: 40425500 467.737 45.0941 130.931 183.755 191.511 278.575 113.092 108.23 567.98 PRESSAVG: 40425500 62.9023 80.0794 -3.33435 80.0794 18.5676 18.9688 -3.33435 18.9688 24.2362 GPRESSAVG: 40425500 61.2352 78.7495 -3.0515 82.7849 19.2306 20.1644 -4.33978 17.5121 23.9683 TIMING: 40425500 CPU: 16871.9, 0.00970441/step Wall: 16871.9, 0.00970441/step, 25.8097 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40425500 1945.9179 10385.0770 6816.5082 101.1805 -81499.5978 671.3387 0.0000 0.0000 24592.4665 -36987.1091 312.5243 -61579.5756 -36807.7271 311.2846 382.4264 409.0759 349812.2882 35.2354 34.8114 PRESSURE: 40426000 -25.9947 -107.864 127.17 -107.864 452.041 -98.1038 127.17 -98.1038 -303.857 GPRESSURE: 40426000 93.9492 -142.459 101.469 -117.913 395.775 -24.2889 200.914 73.4292 -332.5 PRESSAVG: 40426000 16.3509 50.8652 18.2878 50.8652 -6.44196 -28.424 18.2878 -28.424 -12.3998 GPRESSAVG: 40426000 15.7573 51.0855 18.0004 49.3541 -5.43331 -26.3901 18.61 -29.8991 -12.4599 TIMING: 40426000 CPU: 16876.8, 0.00974551/step Wall: 16876.8, 0.00974551/step, 25.9176 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40426000 1936.0345 10407.6360 6911.3195 96.5774 -81196.7070 578.2430 0.0000 0.0000 24392.8000 -36874.0966 309.9869 -61266.8966 -36700.1610 310.6278 40.7296 52.4079 349639.7954 -0.8303 -0.7120 PRESSURE: 40426500 -203.159 -181.684 -28.4681 -181.684 283.369 41.2695 -28.4681 41.2695 -205.339 GPRESSURE: 40426500 -151.379 -184.743 18.1009 76.5299 173.178 22.0186 -8.3793 139.354 -94.8932 PRESSAVG: 40426500 19.0686 25.0044 25.8558 25.0044 42.5601 -46.9774 25.8558 -46.9774 4.45814 GPRESSAVG: 40426500 18.2756 27.299 25.1328 25.9846 41.323 -47.3949 27.0534 -46.9798 2.95143 TIMING: 40426500 CPU: 16881.7, 0.00976607/step Wall: 16881.7, 0.00976607/step, 25.971 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40426500 1899.8509 10420.1024 6868.0313 97.0362 -81334.4524 490.1986 0.0000 0.0000 24617.6104 -36941.6227 312.8438 -61559.2331 -36760.9299 311.6227 -41.7097 -24.3649 348018.3326 22.0289 20.8500 LDB: ============= START OF LOAD BALANCING ============== 16883.9 LDB: ============== END OF LOAD BALANCING =============== 16883.9 LDB: =============== DONE WITH MIGRATION ================ 16883.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16884.3 LDB: Largest compute 78 load 0.049087 is 14.8% of average load 0.332365 LDB: Average compute 0.012520 is 3.8% of average load 0.332365 LDB: TIME 16884.3 LOAD: AVG 0.332365 MAX 0.358001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16884.3 LOAD: AVG 0.332365 MAX 0.358001 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16884.3 LOAD: AVG 0.332365 MAX 0.351935 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16884.3 LDB: =============== DONE WITH MIGRATION ================ 16884.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40427000 594.026 151.098 207.84 151.098 461.208 133.024 207.84 133.024 394.679 GPRESSURE: 40427000 536.703 255.096 -62.7066 64.3238 559.553 199.068 217.699 265.779 444.104 PRESSAVG: 40427000 9.42873 -6.06743 -81.8965 -6.06743 -61.8551 -36.2 -81.8965 -36.2 32.5109 GPRESSAVG: 40427000 9.89055 -7.98586 -82.1794 -4.26735 -60.8448 -38.3231 -83.5514 -34.805 31.5331 TIMING: 40427000 CPU: 16886.5, 0.00969924/step Wall: 16886.5, 0.00969924/step, 25.7919 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40427000 1901.1340 10455.8686 6861.6854 96.3458 -81310.2640 601.6522 0.0000 0.0000 24483.7428 -36909.8352 311.1426 -61393.5780 -36734.3740 310.7333 483.3042 513.4532 348671.1885 -6.6385 -6.4737 PRESSURE: 40427500 282.884 96.807 -262.54 96.807 -209.651 314.214 -262.54 314.214 61.7757 GPRESSURE: 40427500 333.778 123.37 -220.729 200.378 -237.74 221.781 -253.699 340.671 112.41 PRESSAVG: 40427500 35.547 12.4049 -10.518 12.4049 -10.2118 -80.8006 -10.518 -80.8006 31.7074 GPRESSAVG: 40427500 34.8363 9.65503 -12.6215 10.6218 -9.68774 -81.9995 -10.7884 -81.3255 31.7242 TIMING: 40427500 CPU: 16891.4, 0.00977799/step Wall: 16891.4, 0.00977799/step, 25.9999 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40427500 1860.5021 10418.9687 6829.3330 93.7528 -81217.1287 423.6533 0.0000 0.0000 24291.6439 -37299.2748 308.7014 -61590.9188 -37121.4754 310.5789 45.0029 69.4827 349825.8599 19.0142 18.9576 PRESSURE: 40428000 -446.602 222.549 5.40906 222.549 173.2 -100.424 5.40906 -100.424 -50.1762 GPRESSURE: 40428000 -186.962 233.608 -102.601 152.972 64.377 -273.18 -79.7055 122.109 -146.025 PRESSAVG: 40428000 -41.9809 10.7075 -90.1112 10.7075 54.9241 -27.3072 -90.1112 -27.3072 -37.4251 GPRESSAVG: 40428000 -42.2204 12.1759 -88.2045 8.98857 55.8033 -28.0753 -89.6793 -25.9973 -37.6803 TIMING: 40428000 CPU: 16896.4, 0.00986499/step Wall: 16896.4, 0.00986499/step, 26.2299 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40428000 1969.9362 10369.0756 6860.8337 79.9608 -81241.3300 480.0672 0.0000 0.0000 24327.4219 -37154.0346 309.1560 -61481.4565 -36976.2316 309.3410 -107.8592 -89.5365 351312.2567 -8.1606 -8.0325 LDB: ============= START OF LOAD BALANCING ============== 16899.5 LDB: ============== END OF LOAD BALANCING =============== 16899.5 LDB: =============== DONE WITH MIGRATION ================ 16899.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16899.9 LDB: Largest compute 78 load 0.047358 is 14.3% of average load 0.330146 LDB: Average compute 0.012437 is 3.8% of average load 0.330146 LDB: TIME 16899.9 LOAD: AVG 0.330146 MAX 0.358266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16899.9 LOAD: AVG 0.330146 MAX 0.358266 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16899.9 LOAD: AVG 0.330146 MAX 0.349474 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16899.9 LDB: =============== DONE WITH MIGRATION ================ 16899.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40428500 -157.303 69.0462 -228.675 69.0462 -16.0282 157.701 -228.675 157.701 152.905 GPRESSURE: 40428500 78.3815 247.088 -302.633 99.8329 -101.484 136.751 -370.815 144.632 67.7982 PRESSAVG: 40428500 31.033 28.0522 -24.9003 28.0522 -68.2708 -9.5348 -24.9003 -9.5348 3.53366 GPRESSAVG: 40428500 32.1357 29.1725 -24.4319 29.3065 -66.8652 -9.24617 -24.5214 -9.85 4.318 TIMING: 40428500 CPU: 16901.2, 0.00965847/step Wall: 16901.2, 0.00965847/step, 25.6795 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40428500 1919.8822 10495.3983 6864.5969 86.4730 -81538.2057 581.3015 0.0000 0.0000 24441.0883 -37149.4657 310.6005 -61590.5540 -36979.6196 310.4736 -6.8089 14.8987 348440.7008 -11.2347 -10.1372 PRESSURE: 40429000 204.652 -24.5404 -50.2006 -24.5404 958.372 -163.64 -50.2006 -163.64 366.78 GPRESSURE: 40429000 340.637 -138.004 -2.66474 65.7264 816.851 -219.01 -170.712 -219.945 402.676 PRESSAVG: 40429000 -53.5737 -11.5012 -15.0072 -11.5012 1.11994 -1.14753 -15.0072 -1.14753 -4.50559 GPRESSAVG: 40429000 -55.6776 -12.4486 -14.7794 -9.67793 0.269839 -1.68086 -14.9467 -2.34113 -5.44863 TIMING: 40429000 CPU: 16906, 0.00972063/step Wall: 16906, 0.00972063/step, 25.8434 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40429000 1940.0338 10467.7744 6914.4883 86.8833 -81595.4216 830.4232 0.0000 0.0000 24362.2864 -36993.5321 309.5991 -61355.8185 -36816.0886 310.2874 509.9344 520.0546 348784.0882 -18.9864 -20.2855 PRESSURE: 40429500 73.9599 -1.87175 103.026 -1.87175 -153.11 80.9455 103.026 80.9455 514.178 GPRESSURE: 40429500 218.259 47.2266 157.419 110.147 -36.152 100.445 111.653 -16.7051 349.165 PRESSAVG: 40429500 -77.1048 33.5565 19.3976 33.5565 48.4238 -17.7693 19.3976 -17.7693 13.0718 GPRESSAVG: 40429500 -75.8403 35.3977 18.6617 34.1323 47.7956 -17.6442 19.4273 -18.2842 11.4396 TIMING: 40429500 CPU: 16910.9, 0.00973822/step Wall: 16910.9, 0.00973822/step, 25.8888 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40429500 1887.5541 10496.3875 6934.5803 88.9575 -81314.6703 685.4239 0.0000 0.0000 24309.9446 -36911.8225 308.9339 -61221.7671 -36727.4361 310.9726 145.0093 177.0906 351168.9683 -5.2031 -5.5351 LDB: ============= START OF LOAD BALANCING ============== 16915 LDB: ============== END OF LOAD BALANCING =============== 16915 LDB: =============== DONE WITH MIGRATION ================ 16915 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16915.4 LDB: Largest compute 78 load 0.047356 is 14.4% of average load 0.328514 LDB: Average compute 0.012422 is 3.8% of average load 0.328514 LDB: TIME 16915.4 LOAD: AVG 0.328514 MAX 0.358055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16915.4 LOAD: AVG 0.328514 MAX 0.358055 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16915.4 LOAD: AVG 0.328514 MAX 0.347452 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16915.4 LDB: =============== DONE WITH MIGRATION ================ 16915.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40430000 104.346 375.988 -37.973 375.988 256.646 -96.5042 -37.973 -96.5042 294.375 GPRESSURE: 40430000 68.0635 276.914 -49.3062 125.398 327.971 -154.673 126.315 -9.34209 360.545 PRESSAVG: 40430000 24.8286 46.0353 -45.2782 46.0353 25.1009 10.7991 -45.2782 10.7991 7.39723 GPRESSAVG: 40430000 24.8568 44.9373 -45.9544 45.1346 25.7274 9.12082 -43.84 8.41438 5.7831 TIMING: 40430000 CPU: 16915.7, 0.00967312/step Wall: 16915.7, 0.00967312/step, 25.7144 hours remaining, 3902.511719 MB of memory 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 1941.4976 10509.9485 6869.8558 99.7196 -81188.8099 608.1493 0.0000 0.0000 24451.5924 -36708.0467 310.7340 -61159.6391 -36522.3852 312.0192 218.4560 252.1933 350193.8826 19.1089 18.7891 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 21.4045 -203.505 225.261 -203.505 -53.4344 65.8053 225.261 65.8053 -262.725 GPRESSURE: 40430500 103.884 -70.3629 188.853 -212.786 8.10527 327.725 328.797 135.544 -312.392 PRESSAVG: 40430500 1.69168 37.2774 17.5589 37.2774 -34.655 -24.3046 17.5589 -24.3046 -31.4698 GPRESSAVG: 40430500 2.20063 38.9767 16.9677 38.7429 -32.8963 -24.0324 16.7361 -20.776 -32.2201 TIMING: 40430500 CPU: 16920.6, 0.0097598/step Wall: 16920.6, 0.0097598/step, 25.9434 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40430500 1887.3488 10531.5104 6873.6979 86.7198 -81253.4526 633.3991 0.0000 0.0000 24592.4848 -36648.2918 312.5245 -61240.7766 -36470.3187 311.4968 -98.2517 -66.8009 351004.0862 -21.4777 -20.9719 PRESSURE: 40431000 -302.879 -74.0586 306.331 -74.0586 -77.4689 -83.8684 306.331 -83.8684 176.557 GPRESSURE: 40431000 -229.748 12.112 337.92 -81.6355 -44.7539 -225.843 233.687 -307.031 161.169 PRESSAVG: 40431000 16.9989 -23.6482 -13.22 -23.6482 -29.8624 -21.5355 -13.22 -21.5355 -5.92589 GPRESSAVG: 40431000 16.3802 -27.0536 -12.3247 -23.2759 -28.0292 -22.7736 -15.4389 -22.7224 -4.31166 TIMING: 40431000 CPU: 16925.4, 0.00963601/step Wall: 16925.4, 0.00963601/step, 25.6131 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40431000 1936.3312 10489.4688 6829.7430 94.0490 -81551.7513 714.5253 0.0000 0.0000 24488.1356 -36999.4984 311.1984 -61487.6340 -36823.4374 311.4908 -67.9304 -37.7777 351156.3657 -6.2632 -5.3202 LDB: ============= START OF LOAD BALANCING ============== 16930.6 LDB: ============== END OF LOAD BALANCING =============== 16930.6 LDB: =============== DONE WITH MIGRATION ================ 16930.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16930.9 LDB: Largest compute 2463 load 0.045363 is 13.8% of average load 0.329161 LDB: Average compute 0.012454 is 3.8% of average load 0.329161 LDB: TIME 16930.9 LOAD: AVG 0.329161 MAX 0.353076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16931 LOAD: AVG 0.329161 MAX 0.353076 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16931 LOAD: AVG 0.329161 MAX 0.348088 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16931 LDB: =============== DONE WITH MIGRATION ================ 16931 Info: useSync: 1 useProxySync: 0 PRESSURE: 40431500 -175.764 230.266 -172.696 230.266 -318.548 -360.534 -172.696 -360.534 -83.6197 GPRESSURE: 40431500 -187.283 302.211 -108.192 69.2655 -228.691 -259.853 -348.2 -366.774 -129.086 PRESSAVG: 40431500 27.1284 10.549 -39.7145 10.549 -15.9859 -44.4437 -39.7145 -44.4437 -37.5494 GPRESSAVG: 40431500 27.1706 9.97727 -41.0357 10.5062 -17.3884 -41.9896 -38.7639 -45.0743 -34.6627 TIMING: 40431500 CPU: 16930.3, 0.00975438/step Wall: 16930.3, 0.00975438/step, 25.9263 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40431500 1923.8247 10491.9564 6879.6200 87.8828 -81342.6032 474.8768 0.0000 0.0000 24345.5234 -37138.9191 309.3861 -61484.4426 -36959.3755 310.0696 -192.6439 -181.6864 350782.3144 -8.8023 -8.2935 PRESSURE: 40432000 95.1934 -413.227 145.558 -413.227 71.7007 -210.885 145.558 -210.885 229.051 GPRESSURE: 40432000 222.61 -297.426 60.7484 -517.516 61.6735 -179.286 221.255 -285.725 220.498 PRESSAVG: 40432000 -25.8793 52.8442 -24.2913 52.8442 64.3498 20.1209 -24.2913 20.1209 32.2714 GPRESSAVG: 40432000 -24.8447 52.0898 -24.9608 56.0742 64.0233 22.0754 -25.3392 20.0924 29.1683 TIMING: 40432000 CPU: 16935.2, 0.00972196/step Wall: 16935.2, 0.00972196/step, 25.8388 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40432000 1874.5806 10341.0328 6941.9778 90.9600 -81808.4288 799.3548 0.0000 0.0000 24512.1953 -37248.3274 311.5042 -61760.5227 -37060.6922 309.5142 131.9816 168.2605 350441.3852 23.5806 22.7823 PRESSURE: 40432500 -220.535 338.312 33.6913 338.312 154.815 225.954 33.6913 225.954 340.422 GPRESSURE: 40432500 -107.557 375.119 -2.18798 399.287 210.312 198.675 133.454 215.974 338.922 PRESSAVG: 40432500 -0.984724 20.6652 11.8952 20.6652 11.0065 -42.3076 11.8952 -42.3076 3.75046 GPRESSAVG: 40432500 -0.35568 21.9411 12.5741 19.7459 11.5102 -41.6559 12.9877 -41.1857 4.75082 TIMING: 40432500 CPU: 16940.1, 0.00982505/step Wall: 16940.1, 0.00982505/step, 26.1114 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40432500 1892.3451 10423.8592 6916.0001 78.9841 -81721.2053 725.6235 0.0000 0.0000 24222.3510 -37462.0424 307.8208 -61684.3934 -37286.3133 309.8660 91.5674 147.2256 348959.1517 4.5907 5.3018 LDB: ============= START OF LOAD BALANCING ============== 16946.2 LDB: ============== END OF LOAD BALANCING =============== 16946.2 LDB: =============== DONE WITH MIGRATION ================ 16946.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16946.6 LDB: Largest compute 78 load 0.046807 is 14.2% of average load 0.330144 LDB: Average compute 0.012503 is 3.8% of average load 0.330144 LDB: TIME 16946.6 LOAD: AVG 0.330144 MAX 0.353483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16946.6 LOAD: AVG 0.330144 MAX 0.353483 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16946.6 LOAD: AVG 0.330144 MAX 0.348098 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16946.6 LDB: =============== DONE WITH MIGRATION ================ 16946.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40433000 61.9096 315.888 6.07772 315.888 5.86227 -49.889 6.07772 -49.889 248.576 GPRESSURE: 40433000 19.0893 230.355 37.4031 336.274 68.0898 -22.0253 37.9828 4.50487 311.392 PRESSAVG: 40433000 27.3646 4.08479 -34.2603 4.08479 -54.392 14.6217 -34.2603 14.6217 9.55824 GPRESSAVG: 40433000 26.8426 4.43388 -35.8662 3.61886 -55.8851 14.1859 -33.6258 14.8005 8.05363 TIMING: 40433000 CPU: 16945, 0.00975117/step Wall: 16945, 0.00975117/step, 25.9137 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40433000 1888.0639 10372.1939 6900.5180 88.1742 -81665.1307 797.2784 0.0000 0.0000 24378.4839 -37240.4184 309.8049 -61618.9023 -37073.0006 308.9700 105.4493 132.8570 349970.6124 -5.8230 -6.9963 PRESSURE: 40433500 74.9104 41.9298 -127.272 41.9298 66.0626 -362.661 -127.272 -362.661 -231.073 GPRESSURE: 40433500 245.244 112.185 -279.866 30.7008 -71.7684 -226.584 -89.3822 -603.359 -184.182 PRESSAVG: 40433500 45.3899 81.0539 -10.0349 81.0539 -11.8297 48.3989 -10.0349 48.3989 5.4295 GPRESSAVG: 40433500 47.197 83.5443 -8.20538 80.8672 -12.1114 50.1354 -11.6082 45.7619 2.58187 TIMING: 40433500 CPU: 16949.8, 0.00973858/step Wall: 16949.8, 0.00973858/step, 25.8789 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40433500 1882.3267 10373.2779 6891.3587 94.2924 -81688.1742 619.7343 0.0000 0.0000 24302.1414 -37525.0428 308.8348 -61827.1842 -37354.6124 308.5959 -30.0333 -3.5688 349136.5134 12.9966 12.5558 PRESSURE: 40434000 -239.146 -55.7519 -217.263 -55.7519 -64.8079 -48.9946 -217.263 -48.9946 257.979 GPRESSURE: 40434000 -164.727 -165.298 -237.56 104.643 -90.7094 19.6038 -247.064 -128.55 254.226 PRESSAVG: 40434000 -9.93321 50.6602 -54.4564 50.6602 2.20171 -18.4682 -54.4564 -18.4682 -24.4959 GPRESSAVG: 40434000 -11.7785 51.7132 -56.4552 48.8306 4.35714 -16.7343 -55.5024 -19.4513 -26.3906 TIMING: 40434000 CPU: 16954.7, 0.00978768/step Wall: 16954.7, 0.00978768/step, 26.008 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40434000 1913.0043 10427.1891 6858.0056 94.8181 -81863.1195 690.0061 0.0000 0.0000 24367.1444 -37512.9519 309.6608 -61880.0963 -37337.8037 308.7446 -15.3250 -0.4035 349678.7082 -10.7425 -11.2706 PRESSURE: 40434500 271.865 430.414 -55.4872 430.414 372.623 -82.2881 -55.4872 -82.2881 153.435 GPRESSURE: 40434500 243.618 382.496 -145.515 285.008 434.351 10.4668 128.655 -180.876 175.368 PRESSAVG: 40434500 8.22075 38.1924 36.0418 38.1924 -69.3219 5.38411 36.0418 5.38411 -17.77 GPRESSAVG: 40434500 8.60149 37.5135 33.7894 38.0942 -70.2097 4.5532 35.5663 5.85196 -17.8982 TIMING: 40434500 CPU: 16959.6, 0.00969803/step Wall: 16959.6, 0.00969803/step, 25.7685 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40434500 1908.9301 10371.5462 6878.2728 86.7904 -81762.1543 828.7262 0.0000 0.0000 24354.8260 -37333.0627 309.5043 -61687.8887 -37163.3763 308.8789 265.9742 284.4456 349272.2951 -26.2904 -26.5021 LDB: ============= START OF LOAD BALANCING ============== 16961.8 LDB: ============== END OF LOAD BALANCING =============== 16961.8 LDB: =============== DONE WITH MIGRATION ================ 16961.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16962.2 LDB: Largest compute 78 load 0.046004 is 14.0% of average load 0.329521 LDB: Average compute 0.012458 is 3.8% of average load 0.329521 LDB: TIME 16962.2 LOAD: AVG 0.329521 MAX 0.357348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16962.2 LOAD: AVG 0.329521 MAX 0.357348 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16962.2 LOAD: AVG 0.329521 MAX 0.348842 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16962.2 LDB: =============== DONE WITH MIGRATION ================ 16962.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40435000 84.8542 85.7969 301.288 85.7969 -312.918 -144.878 301.288 -144.878 -92.603 GPRESSURE: 40435000 84.2586 223.691 453.307 67.9987 -365.392 3.55707 398.807 -86.3703 -33.3694 PRESSAVG: 40435000 53.9092 -1.84451 -1.67962 -1.84451 -63.7025 -3.56297 -1.67962 -3.56297 9.32969 GPRESSAVG: 40435000 54.4304 -1.34297 -2.23165 -2.18276 -63.9966 -4.51472 -0.320482 -3.02462 11.5804 TIMING: 40435000 CPU: 16964.4, 0.00972214/step Wall: 16964.4, 0.00972214/step, 25.8312 hours remaining, 3902.511719 MB of memory 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 1823.3891 10358.8635 6871.1596 88.6256 -81180.8735 393.6140 0.0000 0.0000 24168.8842 -37476.3374 307.1413 -61645.2216 -37291.6828 307.9455 -106.8890 -104.8344 349831.3983 -0.1545 0.6714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40435000 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: 40435500 -70.4347 25.382 5.27838 25.382 274.166 -134.455 5.27838 -134.455 427.265 GPRESSURE: 40435500 -6.23214 85.1697 94.3537 -190.273 291.351 -100.458 35.293 -104.32 370.258 PRESSAVG: 40435500 37.1939 7.75277 31.3488 7.75277 -1.83926 5.11395 31.3488 5.11395 0.796528 GPRESSAVG: 40435500 37.1496 7.96766 30.834 6.59345 -2.2076 4.85191 27.7648 4.9102 -0.420915 TIMING: 40435500 CPU: 16969.3, 0.00969704/step Wall: 16969.3, 0.00969704/step, 25.7632 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40435500 1930.0851 10416.8844 6947.8516 82.2522 -81402.9018 516.5960 0.0000 0.0000 24358.3224 -37150.9102 309.5487 -61509.2326 -36971.1224 309.1793 210.3321 218.4589 348725.0048 12.0504 11.5070 PRESSURE: 40436000 142.5 -319.001 -41.8139 -319.001 80.3207 -67.9228 -41.8139 -67.9228 -84.497 GPRESSURE: 40436000 194.637 -280.463 -17.6682 -335.09 3.5866 -94.5974 -278.648 27.2434 -11.3326 PRESSAVG: 40436000 33.2688 9.62276 17.3428 9.62276 43.0409 -33.2089 17.3428 -33.2089 14.6428 GPRESSAVG: 40436000 33.6046 9.6824 17.2005 11.9923 43.1648 -34.7624 19.1122 -33.9379 15.6977 TIMING: 40436000 CPU: 16974.1, 0.00970638/step Wall: 16974.1, 0.00970638/step, 25.7866 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40436000 1954.0998 10501.5843 6895.9524 97.7176 -81532.4776 571.6113 0.0000 0.0000 24327.6576 -37183.8545 309.1590 -61511.5121 -37020.3353 310.5370 46.1079 62.2971 348388.8749 30.3175 30.8224 LDB: ============= START OF LOAD BALANCING ============== 16977.3 LDB: ============== END OF LOAD BALANCING =============== 16977.3 LDB: =============== DONE WITH MIGRATION ================ 16977.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16977.7 LDB: Largest compute 2463 load 0.042537 is 12.8% of average load 0.332153 LDB: Average compute 0.012507 is 3.8% of average load 0.332153 LDB: TIME 16977.7 LOAD: AVG 0.332153 MAX 0.359363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16977.7 LOAD: AVG 0.332153 MAX 0.359363 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16977.7 LOAD: AVG 0.332153 MAX 0.35083 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16977.7 LDB: =============== DONE WITH MIGRATION ================ 16977.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40436500 -192.758 -399.636 -572.069 -399.636 -231.988 249.031 -572.069 249.031 -377.367 GPRESSURE: 40436500 -221.735 -367.985 -350.887 -370.555 -249.005 193.17 -495.092 345.09 -242.203 PRESSAVG: 40436500 8.68966 -21.5489 16.6438 -21.5489 -87.4527 -28.304 16.6438 -28.304 -6.14518 GPRESSAVG: 40436500 8.2584 -21.9789 17.5714 -21.5495 -85.7087 -27.8118 15.8781 -26.6487 -6.94532 TIMING: 40436500 CPU: 16979, 0.00974178/step Wall: 16979, 0.00974178/step, 25.8793 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40436500 1891.2447 10430.0544 6869.2461 100.2963 -81329.0323 563.6553 0.0000 0.0000 24286.3188 -37188.2166 308.6337 -61474.5354 -37024.5390 309.7740 -267.3709 -237.6477 350067.2555 -28.3028 -28.1319 PRESSURE: 40437000 -59.84 -24.3622 74.7543 -24.3622 268.989 -75.9828 74.7543 -75.9828 -98.5144 GPRESSURE: 40437000 18.5939 -86.4104 -56.3185 26.7863 329.091 -204.723 66.1304 -115.915 -142.172 PRESSAVG: 40437000 5.57076 -7.78228 -42.9526 -7.78228 25.7186 -4.06913 -42.9526 -4.06913 9.81513 GPRESSAVG: 40437000 4.87664 -7.36951 -43.6276 -9.17509 25.5634 -4.04696 -43.3096 -3.42122 9.9503 TIMING: 40437000 CPU: 16983.9, 0.00972584/step Wall: 16983.9, 0.00972584/step, 25.8356 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40437000 1934.6508 10441.5562 6827.4833 92.1326 -81729.8364 716.2942 0.0000 0.0000 24316.1596 -37401.5597 309.0129 -61717.7193 -37224.5482 309.6596 36.8781 68.5043 349316.2193 13.7015 13.4634 PRESSURE: 40437500 250.313 142.683 326.007 142.683 -121.356 52.8626 326.007 52.8626 -180.382 GPRESSURE: 40437500 185.148 136.002 147.644 130.402 -100.8 -32.7142 392.703 177.424 -72.3122 PRESSAVG: 40437500 -61.2269 -8.65821 -19.985 -8.65821 41.0057 22.1476 -19.985 22.1476 -33.6093 GPRESSAVG: 40437500 -59.3875 -11.1441 -18.9979 -7.15423 39.8787 21.7225 -19.9951 21.9656 -32.8076 TIMING: 40437500 CPU: 16988.7, 0.00965361/step Wall: 16988.7, 0.00965361/step, 25.6424 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40437500 1883.8080 10428.5987 6898.6477 74.3482 -81789.0559 731.0827 0.0000 0.0000 24280.2741 -37492.2964 308.5569 -61772.5705 -37307.9087 309.1233 -17.1417 4.0120 349366.9741 -17.9435 -17.4388 LDB: ============= START OF LOAD BALANCING ============== 16992.8 LDB: ============== END OF LOAD BALANCING =============== 16992.8 LDB: =============== DONE WITH MIGRATION ================ 16992.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16993.2 LDB: Largest compute 2463 load 0.045720 is 13.8% of average load 0.331893 LDB: Average compute 0.012447 is 3.8% of average load 0.331893 LDB: TIME 16993.2 LOAD: AVG 0.331893 MAX 0.358971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 16993.2 LOAD: AVG 0.331893 MAX 0.358971 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 16993.2 LOAD: AVG 0.331893 MAX 0.351173 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 16993.2 LDB: =============== DONE WITH MIGRATION ================ 16993.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40438000 -154.372 -182.663 287.105 -182.663 273.119 -435.752 287.105 -435.752 473.883 GPRESSURE: 40438000 -9.51039 -325.95 56.9049 -121.175 404.374 -285.053 214.474 -435.556 306.838 PRESSAVG: 40438000 -76.9887 44.123 -83.873 44.123 46.435 -75.4575 -83.873 -75.4575 -7.97665 GPRESSAVG: 40438000 -76.3059 43.1763 -83.4439 41.698 48.0705 -73.3733 -83.1286 -75.1924 -8.58561 TIMING: 40438000 CPU: 16993.5, 0.00967009/step Wall: 16993.5, 0.00967009/step, 25.6848 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40438000 1931.8389 10455.9534 6827.6827 91.1859 -82079.9043 971.5670 0.0000 0.0000 24336.4640 -37465.2124 309.2710 -61801.6763 -37294.3041 309.1890 197.5433 233.9004 349630.8560 -12.8434 -12.2737 PRESSURE: 40438500 -134.159 -258.634 157.609 -258.634 -224.756 -320.503 157.609 -320.503 -360.43 GPRESSURE: 40438500 -50.5926 -305.68 -42.4855 -427.784 -281.173 -283.23 347.677 -343.647 -229.386 PRESSAVG: 40438500 15.55 -1.79286 -4.9604 -1.79286 29.0881 -17.5503 -4.9604 -17.5503 -29.6122 GPRESSAVG: 40438500 15.2873 -1.72342 -4.53214 -1.13532 28.8376 -19.5789 -7.13919 -17.3472 -29.9248 TIMING: 40438500 CPU: 16998.3, 0.00958751/step Wall: 16998.3, 0.00958751/step, 25.4641 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40438500 1925.4781 10352.7280 6888.1221 82.0592 -81492.5333 653.1923 0.0000 0.0000 24386.0125 -37204.9412 309.9006 -61590.9537 -37029.8554 308.5649 -239.7815 -187.0506 350193.7535 5.0086 4.7334 PRESSURE: 40439000 -442.606 237.854 169.675 237.854 153.943 -31.2658 169.675 -31.2658 -344.632 GPRESSURE: 40439000 -254.924 219.512 125.12 208.497 42.4554 0.641582 101.131 -244.209 -328.991 PRESSAVG: 40439000 11.192 -6.19498 -16.7346 -6.19498 -15.3175 51.6452 -16.7346 51.6452 -0.551944 GPRESSAVG: 40439000 12.2644 -4.74003 -17.2401 -7.4487 -16.4927 53.3437 -16.4472 50.5935 -0.0769965 TIMING: 40439000 CPU: 17003.2, 0.00964362/step Wall: 17003.2, 0.00964362/step, 25.6118 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40439000 1894.1234 10512.3729 6804.3349 95.7491 -81248.8658 474.6171 0.0000 0.0000 24277.5984 -37190.0700 308.5229 -61467.6684 -37020.1321 309.5975 -211.0983 -180.4866 351151.4677 -1.5592 -1.4351 LDB: ============= START OF LOAD BALANCING ============== 17008.3 LDB: ============== END OF LOAD BALANCING =============== 17008.3 LDB: =============== DONE WITH MIGRATION ================ 17008.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17008.6 LDB: Largest compute 2466 load 0.045085 is 13.7% of average load 0.329728 LDB: Average compute 0.012470 is 3.8% of average load 0.329728 LDB: TIME 17008.6 LOAD: AVG 0.329728 MAX 0.356436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17008.6 LOAD: AVG 0.329728 MAX 0.356436 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17008.6 LOAD: AVG 0.329728 MAX 0.349022 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17008.6 LDB: =============== DONE WITH MIGRATION ================ 17008.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40439500 -33.0193 -322.953 -202.423 -322.953 -61.7575 260.46 -202.423 260.46 -82.641 GPRESSURE: 40439500 -26.6936 -301.082 -129.216 -358.789 -109.201 355.213 -117.856 169.549 -11.2119 PRESSAVG: 40439500 27.472 -2.57392 5.13088 -2.57392 -11.3938 28.8213 5.13088 28.8213 30.5978 GPRESSAVG: 40439500 24.6313 -3.34821 4.13356 -4.23438 -11.4799 26.6114 6.02402 28.2305 32.3258 TIMING: 40439500 CPU: 17008, 0.00973833/step Wall: 17008, 0.00973833/step, 25.862 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40439500 1877.6280 10409.5168 6919.4617 87.8522 -81640.4718 620.1256 0.0000 0.0000 24549.4588 -37176.4287 311.9777 -61725.8876 -36995.0278 309.2631 -59.1393 -49.0356 350299.2331 15.5587 15.1591 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 186.856 -11.597 32.0524 -11.597 -158.79 -226.753 32.0524 -226.753 580.556 GPRESSURE: 40440000 85.634 15.1436 30.3974 -71.565 -105.417 -269.255 145.385 -152.142 649.151 PRESSAVG: 40440000 65.9369 17.8897 16.3205 17.8897 -46.016 -2.47452 16.3205 -2.47452 27.1303 GPRESSAVG: 40440000 65.7926 16.1616 16.7112 18.8813 -45.7741 -1.02045 17.6458 -4.04272 26.7311 TIMING: 40440000 CPU: 17012.9, 0.00979728/step Wall: 17012.9, 0.00979728/step, 26.0172 hours remaining, 3902.511719 MB of memory 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 1846.9624 10393.2691 6866.3700 87.3554 -81602.6758 800.2463 0.0000 0.0000 24476.3953 -37132.0774 311.0492 -61608.4726 -36948.9090 309.3163 202.8740 209.7895 349283.9996 15.6837 15.5832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40440000 PRESSURE: 40440500 -545.568 -54.3165 168.987 -54.3165 -400.572 -164.738 168.987 -164.738 -504.284 GPRESSURE: 40440500 -453.286 -47.9746 162.125 -116.326 -458.075 -198.392 136.91 -279.793 -476.472 PRESSAVG: 40440500 34.899 -23.1981 -3.32167 -23.1981 -28.6316 0.282975 -3.32167 0.282975 -5.23274 GPRESSAVG: 40440500 34.1871 -23.0051 -2.01612 -24.5963 -25.9214 -0.0404423 -4.54986 -0.457288 -6.43618 TIMING: 40440500 CPU: 17017.8, 0.0096554/step Wall: 17017.8, 0.0096554/step, 25.6391 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40440500 1881.4785 10386.1284 6900.5247 94.2235 -81516.1143 554.3109 0.0000 0.0000 24350.0704 -37349.3779 309.4439 -61699.4483 -37164.1961 310.0034 -483.4746 -462.6108 349209.3419 0.3449 0.6099 LDB: ============= START OF LOAD BALANCING ============== 17023.8 LDB: ============== END OF LOAD BALANCING =============== 17023.8 LDB: =============== DONE WITH MIGRATION ================ 17023.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17024.2 LDB: Largest compute 2463 load 0.049091 is 14.9% of average load 0.329959 LDB: Average compute 0.012433 is 3.8% of average load 0.329959 LDB: TIME 17024.2 LOAD: AVG 0.329959 MAX 0.353129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17024.2 LOAD: AVG 0.329959 MAX 0.353129 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17024.2 LOAD: AVG 0.329959 MAX 0.349115 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17024.2 LDB: =============== DONE WITH MIGRATION ================ 17024.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40441000 -104.396 -172.87 188.074 -172.87 475.829 115.778 188.074 115.778 -130.969 GPRESSURE: 40441000 -96.383 -164.842 134.645 -251.024 521.383 51.4531 6.55316 78.8772 -96.1024 PRESSAVG: 40441000 3.18188 57.8108 7.9971 57.8108 -7.40204 5.17608 7.9971 5.17608 1.00997 GPRESSAVG: 40441000 2.0932 56.2859 9.00867 59.6938 -8.40482 4.68425 4.75043 5.15815 1.39095 TIMING: 40441000 CPU: 17022.6, 0.00971437/step Wall: 17022.6, 0.00971437/step, 25.7944 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40441000 1911.0904 10400.5957 6839.3075 81.8263 -81602.4687 758.8073 0.0000 0.0000 24455.3141 -37155.5274 310.7813 -61610.8415 -36975.9790 309.1157 80.1547 109.6324 349947.0504 -1.0701 -1.6402 PRESSURE: 40441500 -402.423 157.392 -175.272 157.392 435.338 -82.1281 -175.272 -82.1281 204.92 GPRESSURE: 40441500 -327.785 -48.1645 -258.874 271.107 462.756 -198.055 -193.871 -237.225 161.844 PRESSAVG: 40441500 -37.2442 22.0283 61.1909 22.0283 -19.9794 -45.138 61.1909 -45.138 -6.52255 GPRESSAVG: 40441500 -35.9482 22.9098 62.4285 22.1779 -22.4305 -43.0653 62.5365 -44.1589 -6.46113 TIMING: 40441500 CPU: 17027.4, 0.00964456/step Wall: 17027.4, 0.00964456/step, 25.6076 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40441500 1878.2617 10409.8377 6891.1861 97.2363 -81191.6248 467.3147 0.0000 0.0000 24495.2877 -36952.5006 311.2893 -61447.7883 -36769.2496 310.5395 79.2785 98.9383 349383.7591 -21.2487 -21.6133 PRESSURE: 40442000 233.061 -201.011 -55.0169 -201.011 365.986 332.108 -55.0169 332.108 -113.493 GPRESSURE: 40442000 197.283 -382.968 -63.95 -202.915 408.334 254.021 -34.3291 259.802 -67.5122 PRESSAVG: 40442000 -13.408 0.895726 -22.3381 0.895726 -11.7104 -0.18465 -22.3381 -0.18465 -21.6053 GPRESSAVG: 40442000 -12.7507 1.51809 -22.1863 1.62799 -11.2765 -1.41499 -22.5803 0.152845 -20.6049 TIMING: 40442000 CPU: 17032.3, 0.00972659/step Wall: 17032.3, 0.00972659/step, 25.8241 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40442000 1920.8702 10377.2648 6881.0193 87.1219 -81167.1395 353.5499 0.0000 0.0000 24466.2206 -37081.0928 310.9199 -61547.3134 -36912.5467 310.4396 161.8512 179.3683 349708.3647 -15.5746 -14.8774 PRESSURE: 40442500 234.674 -66.4823 65.6991 -66.4823 628.613 83.171 65.6991 83.171 274.417 GPRESSURE: 40442500 241.223 -44.014 -248.599 -158.54 626.123 40.3831 96.4915 154.982 298.088 PRESSAVG: 40442500 -17.6197 -9.2726 -66.0771 -9.2726 -25.4658 -8.41517 -66.0771 -8.41517 22.2231 GPRESSAVG: 40442500 -16.1354 -7.45986 -67.7855 -9.99891 -25.371 -5.53719 -64.5268 -10.5515 21.5641 TIMING: 40442500 CPU: 17037.1, 0.00964114/step Wall: 17037.1, 0.00964114/step, 25.5959 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40442500 1846.3678 10396.8159 6895.5693 77.7544 -81687.8400 798.5918 0.0000 0.0000 24361.8221 -37310.9187 309.5932 -61672.7408 -37128.1730 309.5637 379.2349 388.4779 349369.1793 -6.9541 -6.6474 LDB: ============= START OF LOAD BALANCING ============== 17039.3 LDB: ============== END OF LOAD BALANCING =============== 17039.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17039.3 LDB: ============= START OF LOAD BALANCING ============== 17039.7 LDB: Largest compute 2527 load 0.042759 is 12.9% of average load 0.330962 LDB: Average compute 0.012471 is 3.8% of average load 0.330962 LDB: TIME 17039.7 LOAD: AVG 0.330962 MAX 0.359182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17039.7 LOAD: AVG 0.330962 MAX 0.359182 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17039.7 LOAD: AVG 0.330962 MAX 0.350459 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17039.7 LDB: =============== DONE WITH MIGRATION ================ 17039.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40443000 -599.069 -261.497 152.899 -261.497 -198.111 -339.173 152.899 -339.173 -354.701 GPRESSURE: 40443000 -515.34 -255.226 172.431 -60.4556 -144.727 -341.677 257.449 -347.997 -389.201 PRESSAVG: 40443000 28.8905 -39.4976 -37.7267 -39.4976 -5.40673 -37.8198 -37.7267 -37.8198 19.609 GPRESSAVG: 40443000 27.8668 -39.8954 -38.5386 -38.8285 -5.49929 -38.6398 -36.2567 -35.7048 19.5113 TIMING: 40443000 CPU: 17042, 0.00970715/step Wall: 17042, 0.00970715/step, 25.7698 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40443000 1926.3495 10270.6448 6918.8791 96.8385 -81558.7120 457.5965 0.0000 0.0000 24400.0576 -37488.3460 310.0791 -61888.4036 -37311.9079 309.3252 -383.9605 -349.7563 348821.4866 14.3643 13.9596 PRESSURE: 40443500 625.377 175.762 209.646 175.762 -178.742 -224.503 209.646 -224.503 -443.676 GPRESSURE: 40443500 670.479 111.596 108.874 -89.9437 -130.836 -294.894 330.928 -260.922 -448.759 PRESSAVG: 40443500 -5.97564 0.790076 28.3968 0.790076 7.51769 -18.6421 28.3968 -18.6421 43.3872 GPRESSAVG: 40443500 -5.71688 2.06458 28.4667 0.921239 6.01355 -18.5013 29.5072 -17.4239 45.1758 TIMING: 40443500 CPU: 17046.8, 0.00966495/step Wall: 17046.8, 0.00966495/step, 25.6564 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40443500 1891.9800 10407.0773 6851.7359 90.1654 -81633.2731 632.1962 0.0000 0.0000 24412.2011 -37347.9172 310.2334 -61760.1183 -37172.5247 308.3242 0.9863 30.2949 348876.6345 14.9764 15.1575 PRESSURE: 40444000 579.721 -397.716 118.45 -397.716 -103.483 -77.2192 118.45 -77.2192 -474.512 GPRESSURE: 40444000 523.629 -344.086 232.607 -288.609 -12.6416 -55.9215 14.6805 -39.7545 -405.897 PRESSAVG: 40444000 41.1371 30.9412 -0.698016 30.9412 13.0077 -2.17217 -0.698016 -2.17217 5.80161 GPRESSAVG: 40444000 39.8903 28.7148 -1.734 31.7453 12.5238 0.153095 -1.66707 -0.801473 7.20262 TIMING: 40444000 CPU: 17051.6, 0.00967809/step Wall: 17051.6, 0.0096781/step, 25.69 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40444000 1899.9169 10287.5966 6844.5495 88.1472 -81386.4093 522.5853 0.0000 0.0000 24351.0427 -37392.5710 309.4562 -61743.6138 -37227.5516 309.3212 0.5753 35.0301 349373.1881 19.9821 19.8722 LDB: ============= START OF LOAD BALANCING ============== 17054.8 LDB: ============== END OF LOAD BALANCING =============== 17054.8 LDB: =============== DONE WITH MIGRATION ================ 17054.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17055.2 LDB: Largest compute 2463 load 0.047284 is 14.3% of average load 0.330695 LDB: Average compute 0.012489 is 3.8% of average load 0.330695 LDB: TIME 17055.2 LOAD: AVG 0.330695 MAX 0.351767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17055.2 LOAD: AVG 0.330695 MAX 0.351767 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17055.2 LOAD: AVG 0.330695 MAX 0.349742 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17055.2 LDB: =============== DONE WITH MIGRATION ================ 17055.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40444500 -532.19 -65.916 10.7625 -65.916 113.557 -91.9205 10.7625 -91.9205 -37.723 GPRESSURE: 40444500 -364.496 -127.67 134.037 -70.8881 3.3654 9.44828 -226.552 -218.867 16.0109 PRESSAVG: 40444500 33.3275 -14.1742 9.83297 -14.1742 -81.7757 -10.3312 9.83297 -10.3312 -0.989534 GPRESSAVG: 40444500 34.1726 -13.7257 9.17851 -15.9204 -80.0155 -8.14307 10.325 -11.2112 -0.924385 TIMING: 40444500 CPU: 17056.5, 0.00969524/step Wall: 17056.5, 0.00969524/step, 25.7341 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40444500 1873.3895 10594.2280 6848.7375 97.0310 -81585.3079 719.2657 0.0000 0.0000 24366.3579 -37086.2983 309.6508 -61452.6562 -36916.1072 309.9550 -152.1184 -115.0400 351095.3828 -16.4792 -15.5891 WRITING COORDINATES TO DCD FILE AT STEP 40445000 WRITING COORDINATES TO RESTART FILE AT STEP 40445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40445000 -572.874 12.5624 -136.942 12.5624 -809.097 -69.4028 -136.942 -69.4028 -305.945 GPRESSURE: 40445000 -507.629 -72.7261 -41.8249 150.965 -806.7 -104.555 75.0971 24.4983 -339.412 PRESSAVG: 40445000 24.8867 -24.1918 -2.95797 -24.1918 59.2151 -36.4254 -2.95797 -36.4254 -8.6805 GPRESSAVG: 40445000 24.0831 -23.8046 -2.81944 -22.666 59.0925 -36.5716 -1.06948 -37.6832 -7.89515 TIMING: 40445000 CPU: 17061.3, 0.00969906/step Wall: 17061.3, 0.00969906/step, 25.7429 hours remaining, 3902.511719 MB of memory 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 2011.1915 10447.2823 6860.4430 86.3478 -81196.1408 548.5145 0.0000 0.0000 24303.8817 -36938.4800 308.8569 -61242.3617 -36755.8336 311.1712 -562.6386 -551.2470 351618.3498 25.1404 25.0935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40445000 WRITING VELOCITIES TO RESTART FILE AT STEP 40445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40445500 68.2608 110.633 -333.694 110.633 -98.0807 -201.53 -333.694 -201.53 504.684 GPRESSURE: 40445500 115.866 126.718 -232.484 290.871 -78.6433 -207.383 -370.608 -189.039 532.561 PRESSAVG: 40445500 28.7895 -31.6936 41.0154 -31.6936 -15.8973 19.3369 41.0154 19.3369 -5.79557 GPRESSAVG: 40445500 27.8611 -32.0045 41.2275 -31.559 -13.8787 19.088 37.9451 19.7407 -5.73002 TIMING: 40445500 CPU: 17066.2, 0.0097039/step Wall: 17066.2, 0.0097039/step, 25.7544 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40445500 1925.5423 10437.5404 6846.0523 90.1105 -81216.6569 643.1845 0.0000 0.0000 24450.2616 -36823.9653 310.7171 -61274.2268 -36634.4057 310.8171 158.2881 189.9279 350698.5317 2.3655 2.7508 LDB: ============= START OF LOAD BALANCING ============== 17070.3 LDB: ============== END OF LOAD BALANCING =============== 17070.3 LDB: =============== DONE WITH MIGRATION ================ 17070.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17070.7 LDB: Largest compute 2463 load 0.047492 is 14.3% of average load 0.330965 LDB: Average compute 0.012436 is 3.8% of average load 0.330965 LDB: TIME 17070.7 LOAD: AVG 0.330965 MAX 0.359289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17070.7 LOAD: AVG 0.330965 MAX 0.359289 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17070.7 LOAD: AVG 0.330965 MAX 0.349963 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17070.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17070.7 PRESSURE: 40446000 -22.0451 -74.2498 -215.367 -74.2498 -381.605 219.811 -215.367 219.811 -703.923 GPRESSURE: 40446000 -40.1652 -173.285 -150.702 -160.573 -457.362 138.593 -101.974 108.11 -646.31 PRESSAVG: 40446000 118.057 14.9636 -32.5635 14.9636 -116.032 -12.4606 -32.5635 -12.4606 3.77449 GPRESSAVG: 40446000 118.094 13.3807 -32.3414 14.8006 -115.309 -14.2843 -30.5736 -12.4573 3.62457 TIMING: 40446000 CPU: 17071.1, 0.00973095/step Wall: 17071.1, 0.00973095/step, 25.8248 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40446000 1952.2165 10443.7742 6875.7313 85.2857 -81154.1001 467.7663 0.0000 0.0000 24484.3230 -36845.0032 311.1500 -61329.3262 -36662.3106 311.5214 -369.1913 -381.2792 349822.1504 1.9331 2.1363 PRESSURE: 40446500 -366.69 108.445 -7.89074 108.445 41.5344 135.49 -7.89074 135.49 -1047.2 GPRESSURE: 40446500 -307.671 81.6006 -4.50003 117.988 0.668703 149.553 -169.513 214.973 -975.614 PRESSAVG: 40446500 -8.71094 4.54026 -2.4098 4.54026 -96.0584 -17.6049 -2.4098 -17.6049 22.0169 GPRESSAVG: 40446500 -6.81066 2.87038 -2.35104 6.11224 -95.7738 -17.1742 -2.70771 -19.217 24.0946 TIMING: 40446500 CPU: 17075.9, 0.00976948/step Wall: 17075.9, 0.00976948/step, 25.9257 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40446500 1947.1844 10456.3412 6874.3396 97.8567 -81438.9727 584.4954 0.0000 0.0000 24522.4510 -36956.3043 311.6345 -61478.7553 -36774.7178 311.9367 -457.4534 -427.5388 351077.9936 -27.5842 -26.1633 PRESSURE: 40447000 -162.293 -82.0692 -69.2297 -82.0692 -65.4415 4.78813 -69.2297 4.78813 -351.02 GPRESSURE: 40447000 -239.576 95.1342 -42.5509 16.1021 95.4996 -97.9173 -7.53141 -123.87 -366.37 PRESSAVG: 40447000 35.6132 32.0673 -68.2079 32.0673 -20.298 3.20652 -68.2079 3.20652 2.61198 GPRESSAVG: 40447000 35.3153 30.4173 -69.0618 31.1355 -17.9052 3.89652 -66.8568 4.22269 -1.24674 TIMING: 40447000 CPU: 17080.8, 0.00980112/step Wall: 17080.8, 0.00980112/step, 26.0084 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40447000 1947.6425 10511.7157 6921.6937 94.7699 -81175.7189 332.0599 0.0000 0.0000 24534.9103 -36832.9269 311.7928 -61367.8371 -36654.0697 310.2896 -192.9183 -170.1488 349811.2152 5.9757 5.3878 LDB: ============= START OF LOAD BALANCING ============== 17086 LDB: ============== END OF LOAD BALANCING =============== 17086 LDB: =============== DONE WITH MIGRATION ================ 17086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17086.4 LDB: Largest compute 2463 load 0.046507 is 14.1% of average load 0.331009 LDB: Average compute 0.012461 is 3.8% of average load 0.331009 LDB: TIME 17086.4 LOAD: AVG 0.331009 MAX 0.368867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17086.4 LOAD: AVG 0.331009 MAX 0.368867 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17086.4 LOAD: AVG 0.331009 MAX 0.350636 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17086.4 LDB: =============== DONE WITH MIGRATION ================ 17086.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40447500 -234.633 340.974 253.139 340.974 -161.193 -43.3995 253.139 -43.3995 -524.005 GPRESSURE: 40447500 -110.95 271.408 70.6887 226.824 -233.346 -216.765 399.871 -145.475 -544.093 PRESSAVG: 40447500 7.93493 4.56584 -52.4102 4.56584 -27.1946 11.1918 -52.4102 11.1918 -12.9583 GPRESSAVG: 40447500 8.26021 6.17858 -54.7957 4.07813 -26.8188 10.7586 -50.7943 9.63662 -11.0173 TIMING: 40447500 CPU: 17085.7, 0.00977023/step Wall: 17085.7, 0.00977023/step, 25.925 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40447500 1976.1996 10345.3800 6913.3688 89.2884 -81482.7369 621.6334 0.0000 0.0000 24475.8485 -37061.0182 311.0423 -61536.8667 -36877.3206 310.9608 -306.6106 -296.1294 350968.8618 -10.7393 -9.8586 PRESSURE: 40448000 -170.928 -253.846 120.369 -253.846 183.248 -318.362 120.369 -318.362 -174.125 GPRESSURE: 40448000 -164.932 -201.326 -4.73013 -130.282 235.999 -299.581 -101.893 -248.173 -131.681 PRESSAVG: 40448000 -4.82064 -20.6561 -39.3497 -20.6561 -24.9805 13.2101 -39.3497 13.2101 -5.30843 GPRESSAVG: 40448000 -4.82425 -20.5423 -37.8338 -22.2459 -24.5642 12.9584 -40.4466 11.0782 -6.62081 TIMING: 40448000 CPU: 17090.6, 0.00969843/step Wall: 17090.6, 0.00969844/step, 25.7332 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40448000 1957.2096 10489.4980 6877.0364 91.2261 -81230.2449 578.5070 0.0000 0.0000 24445.8817 -36790.8861 310.6614 -61236.7678 -36607.9187 311.2894 -53.9349 -20.2045 352298.2680 -11.7032 -12.0031 PRESSURE: 40448500 -99.4491 -81.3966 315.865 -81.3966 -58.7826 -247.677 315.865 -247.677 198.571 GPRESSURE: 40448500 -33.7812 -192.781 254.308 -149.354 -124.06 -274.786 400.692 -313.165 238.242 PRESSAVG: 40448500 37.6409 -31.0389 -43.0245 -31.0389 -2.21964 22.2472 -43.0245 22.2472 8.3139 GPRESSAVG: 40448500 36.4281 -32.7093 -41.6057 -31.4718 -4.61959 18.0787 -45.2701 23.5249 7.2251 TIMING: 40448500 CPU: 17095.4, 0.00974291/step Wall: 17095.4, 0.00974291/step, 25.8498 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40448500 1943.0716 10497.7184 6876.1773 96.9142 -81541.1046 741.4374 0.0000 0.0000 24419.8799 -36965.9057 310.3310 -61385.7857 -36792.8678 311.5863 13.4463 26.8002 350666.1405 14.5784 13.0112 LDB: ============= START OF LOAD BALANCING ============== 17101.5 LDB: ============== END OF LOAD BALANCING =============== 17101.5 LDB: =============== DONE WITH MIGRATION ================ 17101.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17101.9 LDB: Largest compute 2463 load 0.045686 is 13.9% of average load 0.328934 LDB: Average compute 0.012424 is 3.8% of average load 0.328934 LDB: TIME 17101.9 LOAD: AVG 0.328934 MAX 0.349447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17101.9 LOAD: AVG 0.328934 MAX 0.349447 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17101.9 LOAD: AVG 0.328934 MAX 0.348047 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17101.9 LDB: =============== DONE WITH MIGRATION ================ 17101.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40449000 -152.006 -161.142 -540.487 -161.142 -496.249 -275.091 -540.487 -275.091 -176.754 GPRESSURE: 40449000 -231.178 -136.924 -633.799 -103.195 -349.717 -235.513 -361.444 -131.851 -149.41 PRESSAVG: 40449000 -68.0214 -10.4657 -61.0031 -10.4657 32.2694 -72.3519 -61.0031 -72.3519 9.41886 GPRESSAVG: 40449000 -67.3961 -9.41116 -60.6746 -14.217 31.6272 -71.8311 -60.6361 -70.9396 9.08102 TIMING: 40449000 CPU: 17100.3, 0.00973073/step Wall: 17100.3, 0.00973073/step, 25.8162 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40449000 1942.4075 10411.0686 6842.7264 90.3150 -81307.1697 603.2852 0.0000 0.0000 24660.8618 -36756.5053 313.3934 -61417.3671 -36575.8147 311.4407 -275.0029 -243.4346 351423.7120 -8.7777 -8.8960 PRESSURE: 40449500 -34.7657 101.506 189.906 101.506 -313.382 731.556 189.906 731.556 99.767 GPRESSURE: 40449500 60.5884 235.389 254.076 236.256 -273.941 572.999 181.222 606.049 46.8696 PRESSAVG: 40449500 9.31083 18.5218 3.53374 18.5218 35.4923 25.963 3.53374 25.963 -32.5347 GPRESSAVG: 40449500 8.31917 16.8864 3.06601 19.1534 34.6613 26.236 2.81231 25.7673 -32.2885 TIMING: 40449500 CPU: 17105.1, 0.00961347/step Wall: 17105.1, 0.00961348/step, 25.5038 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40449500 1910.6243 10493.6777 6969.2745 83.2591 -81600.3314 597.1044 0.0000 0.0000 24606.9544 -36939.4369 312.7084 -61546.3913 -36750.4748 311.2093 -82.7936 -55.4943 350240.0747 4.0895 3.5640 PRESSURE: 40450000 -680.519 175.264 -363.847 175.264 -60.3431 -393.003 -363.847 -393.003 246.303 GPRESSURE: 40450000 -514.341 60.9154 -320.12 -59.8526 -31.9412 -191.574 -329.412 -286.421 184.02 PRESSAVG: 40450000 30.7525 60.2384 -45.8392 60.2384 -25.7268 26.2349 -45.8392 26.2349 29.5256 GPRESSAVG: 40450000 31.4388 59.001 -44.1865 61.1352 -24.2684 26.7122 -46.5905 27.9103 28.9896 TIMING: 40450000 CPU: 17110, 0.00972353/step Wall: 17110, 0.00972353/step, 25.7944 hours remaining, 3902.511719 MB of memory 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 1986.9344 10478.7064 6891.3402 89.9136 -81158.1877 371.0738 0.0000 0.0000 24540.1252 -36800.0941 311.8591 -61340.2193 -36619.9249 311.1598 -164.8530 -120.7540 350981.2559 11.5171 12.0534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40450000 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: 40450500 349.691 196.522 53.3075 196.522 574.767 -98.8121 53.3075 -98.8121 -254.814 GPRESSURE: 40450500 321.742 63.494 88.1255 323.126 632.138 -32.3318 53.1478 -231.759 -186.835 PRESSAVG: 40450500 6.41513 26.5104 -16.4787 26.5104 7.18941 34.1387 -16.4787 34.1387 -10.5138 GPRESSAVG: 40450500 3.67241 24.9442 -17.3327 28.0836 9.66584 33.5681 -16.846 34.3719 -10.857 TIMING: 40450500 CPU: 17114.9, 0.00973634/step Wall: 17114.9, 0.00973634/step, 25.827 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40450500 1878.5156 10443.1279 6887.0679 95.5865 -81637.6050 785.7309 0.0000 0.0000 24290.4518 -37257.1244 308.6862 -61547.5762 -37072.6418 310.6958 223.2148 255.6813 349658.4672 1.0303 0.8271 LDB: ============= START OF LOAD BALANCING ============== 17117 LDB: ============== END OF LOAD BALANCING =============== 17117 LDB: =============== DONE WITH MIGRATION ================ 17117 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17117.4 LDB: Largest compute 78 load 0.044178 is 13.3% of average load 0.331585 LDB: Average compute 0.012502 is 3.8% of average load 0.331585 LDB: TIME 17117.4 LOAD: AVG 0.331585 MAX 0.362845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17117.4 LOAD: AVG 0.331585 MAX 0.362845 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17117.4 LOAD: AVG 0.331585 MAX 0.3512 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17117.4 LDB: =============== DONE WITH MIGRATION ================ 17117.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40451000 -176.383 342.442 346.984 342.442 -69.6141 -74.4456 346.984 -74.4456 103.066 GPRESSURE: 40451000 -138.938 283.093 269.997 337.569 -18.306 -121.468 260.272 -17.846 93.8142 PRESSAVG: 40451000 58.4352 62.4529 63.2709 62.4529 -54.1083 -92.1888 63.2709 -92.1888 -13.7824 GPRESSAVG: 40451000 59.5041 65.0581 64.0914 61.7898 -54.214 -95.6785 62.8724 -93.3485 -12.5188 TIMING: 40451000 CPU: 17119.7, 0.00972478/step Wall: 17119.7, 0.00972478/step, 25.795 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40451000 1905.9425 10491.2971 6816.5344 82.3579 -81341.0832 514.2003 0.0000 0.0000 24409.8677 -37120.8832 310.2038 -61530.7510 -36942.9025 309.4288 -47.6437 -21.1433 350163.4105 -3.1518 -2.4096 PRESSURE: 40451500 16.2015 138.807 182.69 138.807 -87.5769 -58.1559 182.69 -58.1559 -815.493 GPRESSURE: 40451500 219.598 -13.3941 170.678 -42.7272 -246.904 -88.4641 308.453 -148.83 -831.072 PRESSAVG: 40451500 73.7515 21.8292 39.4751 21.8292 -41.4358 -1.92128 39.4751 -1.92128 -14.6959 GPRESSAVG: 40451500 73.871 23.8599 39.0989 21.2949 -42.8715 -0.76144 39.306 -2.99982 -14.2764 TIMING: 40451500 CPU: 17124.6, 0.00970247/step Wall: 17124.6, 0.00970247/step, 25.7344 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40451500 1923.0741 10477.9649 6931.2903 77.6376 -81432.1823 501.9370 0.0000 0.0000 24272.3457 -37247.9327 308.4561 -61520.2784 -37062.4816 309.2831 -295.6227 -286.1258 351565.2351 5.8733 5.5744 PRESSURE: 40452000 -368.775 495.055 371.298 495.055 -616.635 -146.818 371.298 -146.818 -523.809 GPRESSURE: 40452000 -191.128 406.133 439.059 289.053 -724.517 -70.1105 201.797 -222.7 -528.136 PRESSAVG: 40452000 29.238 45.7297 -27.0143 45.7297 -42.2749 -33.7078 -27.0143 -33.7078 24.3931 GPRESSAVG: 40452000 29.2928 44.9454 -25.2926 45.7169 -41.196 -33.9229 -27.7041 -33.4282 23.9093 TIMING: 40452000 CPU: 17129.4, 0.00967172/step Wall: 17129.4, 0.00967172/step, 25.6516 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40452000 1907.1805 10592.2970 6824.8921 102.8000 -81215.0045 447.9486 0.0000 0.0000 24179.4639 -37160.4223 307.2758 -61339.8863 -36986.8522 309.7538 -503.0735 -481.2603 351802.7641 3.7854 4.0020 LDB: ============= START OF LOAD BALANCING ============== 17132.6 LDB: ============== END OF LOAD BALANCING =============== 17132.6 LDB: =============== DONE WITH MIGRATION ================ 17132.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17133 LDB: Largest compute 2466 load 0.044329 is 13.4% of average load 0.330851 LDB: Average compute 0.012457 is 3.8% of average load 0.330851 LDB: TIME 17133 LOAD: AVG 0.330851 MAX 0.358408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17133 LOAD: AVG 0.330851 MAX 0.358408 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17133 LOAD: AVG 0.330851 MAX 0.349205 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17133 LDB: =============== DONE WITH MIGRATION ================ 17133 Info: useSync: 1 useProxySync: 0 PRESSURE: 40452500 -659.513 -529.234 -172.737 -529.234 -234.676 403.506 -172.737 403.506 -143.869 GPRESSURE: 40452500 -587.447 -289.611 -342.226 -369.711 -123.443 382.961 -158.589 435.168 -246.554 PRESSAVG: 40452500 34.147 12.1908 47.9416 12.1908 7.68389 25.3355 47.9416 25.3355 -21.2696 GPRESSAVG: 40452500 34.9515 14.8219 47.0059 10.0964 5.15406 25.7305 48.324 26.5413 -21.0794 TIMING: 40452500 CPU: 17134.3, 0.00979079/step Wall: 17134.3, 0.0097908/step, 25.966 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40452500 1855.5729 10398.8333 6821.3127 94.9575 -81129.6051 477.2564 0.0000 0.0000 24438.4228 -37043.2494 310.5667 -61481.6722 -36855.7013 309.0021 -346.0192 -319.1478 351820.3219 6.8538 6.3420 PRESSURE: 40453000 -69.9478 -123.485 -64.9914 -123.485 70.8386 357.203 -64.9914 357.203 -370.502 GPRESSURE: 40453000 -167.333 -141.403 108.244 -12.1047 85.8864 292.02 -192.3 407.617 -285.804 PRESSAVG: 40453000 -8.69125 43.1418 42.2769 43.1418 15.1776 56.3386 42.2769 56.3386 4.48276 GPRESSAVG: 40453000 -8.46228 41.017 43.8263 43.4286 15.3348 58.215 41.5137 52.5124 4.49929 TIMING: 40453000 CPU: 17139.2, 0.00972897/step Wall: 17139.2, 0.00972897/step, 25.8007 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40453000 1932.1944 10296.9994 6873.2491 94.6858 -81075.7838 400.8171 0.0000 0.0000 24483.2034 -36994.6345 311.1357 -61477.8380 -36822.9383 310.5285 -123.2036 -122.4170 350371.0078 3.6564 3.7906 PRESSURE: 40453500 -399.389 245.202 -179.864 245.202 -588.521 110.576 -179.864 110.576 -546.103 GPRESSURE: 40453500 -360.361 200.405 -156.111 164.112 -514.781 27.0241 -356.288 9.89859 -596.445 PRESSAVG: 40453500 -46.5787 -24.2136 -9.39121 -24.2136 52.0541 30.9988 -9.39121 30.9988 22.1092 GPRESSAVG: 40453500 -47.7026 -24.3934 -9.59598 -25.0115 52.7785 29.0132 -10.7812 31.5322 23.2752 TIMING: 40453500 CPU: 17144.1, 0.00978074/step Wall: 17144.1, 0.00978074/step, 25.9366 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40453500 1895.9521 10565.8447 6933.8324 101.2279 -81079.9791 336.2203 0.0000 0.0000 24267.8354 -36979.0662 308.3988 -61246.9016 -36802.5024 310.0911 -511.3375 -490.5288 351877.6923 9.1949 9.4504 LDB: ============= START OF LOAD BALANCING ============== 17148.2 LDB: ============== END OF LOAD BALANCING =============== 17148.2 LDB: =============== DONE WITH MIGRATION ================ 17148.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17148.6 LDB: Largest compute 2463 load 0.045134 is 13.7% of average load 0.329710 LDB: Average compute 0.012435 is 3.8% of average load 0.329710 LDB: TIME 17148.6 LOAD: AVG 0.32971 MAX 0.353723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17148.6 LOAD: AVG 0.32971 MAX 0.353723 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17148.6 LOAD: AVG 0.32971 MAX 0.348935 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17148.6 LDB: =============== DONE WITH MIGRATION ================ 17148.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40454000 426.139 -121.49 -145.385 -121.49 483.533 -377.819 -145.385 -377.819 -238.007 GPRESSURE: 40454000 413.147 -93.9962 -192.81 78.6351 430.505 -460.4 -201.133 -423.986 -132.654 PRESSAVG: 40454000 -10.8974 59.4515 31.703 59.4515 -23.8735 35.7712 31.703 35.7712 -44.6028 GPRESSAVG: 40454000 -10.6359 58.7128 29.969 59.4195 -25.2564 34.2312 32.1831 35.534 -45.4467 TIMING: 40454000 CPU: 17148.9, 0.0097753/step Wall: 17148.9, 0.0097753/step, 25.9208 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40454000 1918.1799 10389.9466 6860.6349 93.4478 -81205.6168 559.4217 0.0000 0.0000 24222.6277 -37161.3581 307.8243 -61383.9858 -36987.7455 309.2804 223.8886 236.9991 350622.1106 -26.4579 -27.1130 PRESSURE: 40454500 56.3444 73.4833 151.047 73.4833 88.0093 -9.04934 151.047 -9.04934 -77.691 GPRESSURE: 40454500 216.77 66.6132 211.004 -90.0524 174.05 -71.9645 116.926 101.126 -249.736 PRESSAVG: 40454500 61.7471 14.6298 -7.74964 14.6298 -11.514 -28.4988 -7.74964 -28.4988 12.5589 GPRESSAVG: 40454500 63.6838 14.2508 -6.12425 13.5644 -12.0333 -28.2009 -8.37827 -29.5124 12.9842 TIMING: 40454500 CPU: 17153.8, 0.00976302/step Wall: 17153.8, 0.00976301/step, 25.8869 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40454500 1954.2761 10380.4855 6793.9706 87.9765 -81299.9432 475.5068 0.0000 0.0000 24321.0435 -37286.6843 309.0750 -61607.7278 -37096.7169 308.6973 22.2209 47.0277 349878.8350 20.9307 21.5449 PRESSURE: 40455000 -59.7188 234.631 -55.6164 234.631 381.825 -344.325 -55.6164 -344.325 -546.717 GPRESSURE: 40455000 51.3441 39.0848 -31.4305 58.667 207.528 -321.627 -10.2384 -434.273 -411.871 PRESSAVG: 40455000 -73.2889 5.41531 17.009 5.41531 88.0275 -61.7677 17.009 -61.7677 -2.96411 GPRESSAVG: 40455000 -73.8088 4.03504 15.2935 7.60058 87.0698 -63.8007 17.4436 -61.1252 -3.02985 TIMING: 40455000 CPU: 17158.7, 0.00980761/step Wall: 17158.7, 0.00980761/step, 26.0038 hours remaining, 3902.511719 MB of memory 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 1853.8268 10459.2357 6849.0327 86.3352 -81650.0216 609.9837 0.0000 0.0000 24357.5184 -37434.0892 309.5385 -61791.6075 -37245.4480 308.8814 -74.8701 -50.9997 351543.9667 3.9248 3.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40455000 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 LDB: ============= START OF LOAD BALANCING ============== 17163.9 LDB: ============== END OF LOAD BALANCING =============== 17163.9 LDB: =============== DONE WITH MIGRATION ================ 17163.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17164.3 LDB: Largest compute 2463 load 0.046322 is 14.0% of average load 0.331282 LDB: Average compute 0.012495 is 3.8% of average load 0.331282 LDB: TIME 17164.3 LOAD: AVG 0.331282 MAX 0.362139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17164.3 LOAD: AVG 0.331282 MAX 0.362139 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17164.3 LOAD: AVG 0.331282 MAX 0.350831 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17164.3 LDB: =============== DONE WITH MIGRATION ================ 17164.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40455500 35.0073 -233.034 153.833 -233.034 -189.891 -39.9311 153.833 -39.9311 149.82 GPRESSURE: 40455500 127.444 -327.44 260.302 -455.366 -149.214 -164.312 170.873 200.718 93.6429 PRESSAVG: 40455500 23.5324 -1.08531 -38.3572 -1.08531 -6.37364 -76.0668 -38.3572 -76.0668 -20.0386 GPRESSAVG: 40455500 24.0803 -1.62175 -39.1636 -2.29004 -6.08342 -75.3041 -39.1303 -74.5483 -20.4296 TIMING: 40455500 CPU: 17163.7, 0.00989603/step Wall: 17163.7, 0.00989603/step, 26.2369 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40455500 1948.0091 10429.8215 6849.0836 97.8121 -81462.3258 418.1511 0.0000 0.0000 24427.2500 -37292.1984 310.4247 -61719.4484 -37112.5715 310.0770 -1.6881 23.9576 349035.3688 -0.9599 -0.8109 PRESSURE: 40456000 208.147 112.746 268.548 112.746 -188.688 -221.209 268.548 -221.209 182.779 GPRESSURE: 40456000 141.575 261.1 164.474 -41.2075 4.30556 -148.681 273.757 -288.791 109.599 PRESSAVG: 40456000 -30.6592 -22.5428 24.4456 -22.5428 54.5429 -13.0957 24.4456 -13.0957 4.17885 GPRESSAVG: 40456000 -29.7101 -21.9044 23.8161 -23.2637 55.0787 -10.8997 24.7778 -14.3141 4.02493 TIMING: 40456000 CPU: 17168.5, 0.00971532/step Wall: 17168.5, 0.00971532/step, 25.7564 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40456000 1858.0048 10283.0316 6863.5832 97.0717 -81437.7222 638.8894 0.0000 0.0000 24207.6670 -37489.4745 307.6342 -61697.1416 -37311.5757 309.5994 67.4125 85.1598 351244.1261 9.3542 9.7978 PRESSURE: 40456500 -366.734 104.445 115.406 104.445 -71.0963 -8.09967 115.406 -8.09967 -167.225 GPRESSURE: 40456500 -371.817 109.131 2.48044 374.098 -39.4257 4.59678 -74.47 24.9276 -154.035 PRESSAVG: 40456500 21.3769 15.8658 65.5583 15.8658 1.80536 -36.0192 65.5583 -36.0192 -1.94812 GPRESSAVG: 40456500 22.2377 13.7286 63.2171 17.7469 0.851591 -35.8785 66.1684 -33.6121 -0.872833 TIMING: 40456500 CPU: 17173.4, 0.00972911/step Wall: 17173.4, 0.0097291/step, 25.7916 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40456500 1923.2488 10502.8042 6872.2072 93.1792 -81397.7306 567.7581 0.0000 0.0000 24406.2488 -37032.2842 310.1578 -61438.5330 -36851.0877 310.1061 -201.6852 -188.4258 351259.2811 7.0780 7.4055 LDB: ============= START OF LOAD BALANCING ============== 17179.5 LDB: ============== END OF LOAD BALANCING =============== 17179.5 LDB: =============== DONE WITH MIGRATION ================ 17179.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17179.9 LDB: Largest compute 2466 load 0.045939 is 13.9% of average load 0.331408 LDB: Average compute 0.012485 is 3.8% of average load 0.331408 LDB: TIME 17179.9 LOAD: AVG 0.331408 MAX 0.359279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17179.9 LOAD: AVG 0.331408 MAX 0.359279 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17179.9 LOAD: AVG 0.331408 MAX 0.35078 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17179.9 LDB: =============== DONE WITH MIGRATION ================ 17179.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40457000 204.763 -100.317 246.931 -100.317 -97.5996 -232.252 246.931 -232.252 777.767 GPRESSURE: 40457000 209.393 70.8043 132.112 -76.1192 -1.9461 -202.334 256.485 -124.437 760.327 PRESSAVG: 40457000 4.98488 7.08417 5.45327 7.08417 -30.8664 -7.22324 5.45327 -7.22324 6.10668 GPRESSAVG: 40457000 4.54214 7.36861 7.95677 4.39494 -29.945 -7.37382 2.65789 -5.97403 5.75834 TIMING: 40457000 CPU: 17178.3, 0.00972764/step Wall: 17178.3, 0.00972764/step, 25.7864 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40457000 1894.4777 10476.3405 6922.3864 109.8760 -81641.2056 683.0643 0.0000 0.0000 24690.4107 -36864.6500 313.7690 -61555.0607 -36688.7265 311.0874 294.9769 322.5913 350411.0766 -6.5916 -6.5482 PRESSURE: 40457500 479.819 83.7401 66.8552 83.7401 198.376 20.414 66.8552 20.414 117.394 GPRESSURE: 40457500 430.154 234.124 -170.936 -39.8581 286.986 -55.2726 0.216028 69.664 91.737 PRESSAVG: 40457500 7.73047 -13.2072 -10.3301 -13.2072 11.0546 -35.0131 -10.3301 -35.0131 27.4108 GPRESSAVG: 40457500 7.28693 -12.5237 -11.8674 -11.1637 9.60919 -34.9623 -10.0047 -35.9701 27.1072 TIMING: 40457500 CPU: 17183.1, 0.0097163/step Wall: 17183.1, 0.0097163/step, 25.7549 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40457500 1904.4254 10542.1530 6873.3340 89.7793 -81387.5085 743.2871 0.0000 0.0000 24465.6181 -36768.9115 310.9123 -61234.5296 -36582.4696 311.7764 265.1964 269.6256 350423.7269 15.3986 14.6678 PRESSURE: 40458000 -182.34 -184.902 262.552 -184.902 -821.707 176.196 262.552 176.196 -767.389 GPRESSURE: 40458000 -309.543 -12.5424 291.906 -143.95 -685.422 108.749 101.175 212.887 -706.197 PRESSAVG: 40458000 -26.7394 115.674 6.67661 115.674 27.4849 22.6606 6.67661 22.6606 25.5831 GPRESSAVG: 40458000 -26.7528 116.316 6.32792 115.065 28.4437 24.4436 6.29141 23.0848 25.4419 TIMING: 40458000 CPU: 17188, 0.00971251/step Wall: 17188, 0.00971251/step, 25.7436 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40458000 1950.6161 10549.7442 6865.0874 83.8235 -81097.2993 274.0065 0.0000 0.0000 24503.5900 -36870.4316 311.3948 -61374.0216 -36688.5107 311.6625 -590.4785 -567.0538 350676.9077 8.7762 9.0443 PRESSURE: 40458500 -556.702 -158.478 226.734 -158.478 232.759 43.6844 226.734 43.6844 -20.8016 GPRESSURE: 40458500 -427.113 -36.7231 143.169 -194.224 159.294 -22.1341 167.31 108.155 -48.0901 PRESSAVG: 40458500 -58.8764 -7.64884 56.536 -7.64884 56.877 -56.6535 56.536 -56.6535 -11.3453 GPRESSAVG: 40458500 -59.0266 -7.71294 55.9617 -5.8888 56.7952 -57.6329 56.9296 -57.7029 -11.6028 TIMING: 40458500 CPU: 17192.8, 0.00972908/step Wall: 17192.8, 0.00972908/step, 25.7861 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40458500 1917.8168 10267.8596 6899.2205 82.4444 -81651.5129 666.1299 0.0000 0.0000 24389.1925 -37428.8493 309.9410 -61818.0418 -37255.5580 309.7097 -114.9146 -105.3030 349842.6624 -4.4482 -4.6114 LDB: ============= START OF LOAD BALANCING ============== 17195 LDB: ============== END OF LOAD BALANCING =============== 17195 LDB: =============== DONE WITH MIGRATION ================ 17195 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17195.4 LDB: Largest compute 100 load 0.044976 is 13.6% of average load 0.331352 LDB: Average compute 0.012493 is 3.8% of average load 0.331352 LDB: TIME 17195.4 LOAD: AVG 0.331352 MAX 0.357186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17195.4 LOAD: AVG 0.331352 MAX 0.357186 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17195.4 LOAD: AVG 0.331352 MAX 0.350563 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17195.4 LDB: =============== DONE WITH MIGRATION ================ 17195.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40459000 -264.674 -472.7 -160.874 -472.7 61.7833 -0.347728 -160.874 -0.347728 -325.21 GPRESSURE: 40459000 -314.641 -464.439 -189.333 -452.034 82.6227 133.345 -139.536 112.414 -221.046 PRESSAVG: 40459000 -49.0253 41.5205 -2.17764 41.5205 34.2376 7.65951 -2.17764 7.65951 -10.6981 GPRESSAVG: 40459000 -47.7102 41.6675 -1.49754 42.3965 36.3648 8.16627 -1.66898 8.95357 -9.82667 TIMING: 40459000 CPU: 17197.7, 0.00971285/step Wall: 17197.7, 0.00971285/step, 25.7418 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40459000 1902.8923 10368.7773 6852.8793 100.8053 -81718.0972 745.8568 0.0000 0.0000 24399.3901 -37347.4960 310.0706 -61746.8862 -37168.6603 308.6278 -176.0337 -151.0214 350262.1305 -8.4953 -7.0574 PRESSURE: 40459500 166.45 -322.851 -114.14 -322.851 -104.404 -523.789 -114.14 -523.789 36.7858 GPRESSURE: 40459500 48.264 -121.84 11.7733 -146.666 43.8783 -403.358 -139.857 -380.315 1.86137 PRESSAVG: 40459500 -12.5186 9.67924 11.3422 9.67924 8.71812 -24.5752 11.3422 -24.5752 10.0431 GPRESSAVG: 40459500 -12.1737 11.0942 11.5691 10.0168 7.39536 -24.8466 9.67488 -25.0538 10.5845 TIMING: 40459500 CPU: 17202.6, 0.00973939/step Wall: 17202.6, 0.00973939/step, 25.8107 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40459500 1873.0268 10408.4147 6993.2191 85.0632 -81345.3832 477.0995 0.0000 0.0000 24293.9806 -37214.5793 308.7311 -61508.5599 -37030.2579 309.6528 32.9442 31.3346 349728.9983 2.0809 1.9354 PRESSURE: 40460000 449.345 -171.934 -162.681 -171.934 -40.3867 142.089 -162.681 142.089 465.161 GPRESSURE: 40460000 443.685 -247.318 -67.7039 -5.43769 50.604 161.543 18.034 155.371 446.089 PRESSAVG: 40460000 -25.7556 23.3414 3.94923 23.3414 25.2229 -27.6618 3.94923 -27.6618 3.17596 GPRESSAVG: 40460000 -25.1439 24.1859 3.05033 25.0124 27.2254 -27.5233 4.06397 -27.3111 2.50235 TIMING: 40460000 CPU: 17207.4, 0.00974574/step Wall: 17207.4, 0.00974574/step, 25.8262 hours remaining, 3902.511719 MB of memory 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 1910.6794 10419.3430 6882.8560 94.5983 -81732.4646 903.1841 0.0000 0.0000 24424.0653 -37097.7386 310.3842 -61521.8039 -36918.1688 310.2929 291.3732 313.4595 349771.4769 0.8811 1.5279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40460000 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 LDB: ============= START OF LOAD BALANCING ============== 17210.6 LDB: ============== END OF LOAD BALANCING =============== 17210.6 LDB: =============== DONE WITH MIGRATION ================ 17210.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17211 LDB: Largest compute 2463 load 0.045930 is 13.9% of average load 0.330708 LDB: Average compute 0.012455 is 3.8% of average load 0.330708 LDB: TIME 17211 LOAD: AVG 0.330708 MAX 0.359867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17211 LOAD: AVG 0.330708 MAX 0.359867 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17211 LOAD: AVG 0.330708 MAX 0.35019 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17211 LDB: =============== DONE WITH MIGRATION ================ 17211 Info: useSync: 1 useProxySync: 0 PRESSURE: 40460500 -359.125 -210.571 30.6855 -210.571 -44.2138 167.193 30.6855 167.193 35.561 GPRESSURE: 40460500 -204.884 -88.3221 52.4639 -187.141 25.1531 235.97 179.097 228.621 -179.563 PRESSAVG: 40460500 -72.6516 -9.52892 -1.88716 -9.52892 71.2116 -0.373735 -1.88716 -0.373735 -14.2612 GPRESSAVG: 40460500 -71.5347 -9.16864 -1.13336 -7.55673 70.5925 0.3415 -2.0516 1.38826 -14.7658 TIMING: 40460500 CPU: 17212.3, 0.00974863/step Wall: 17212.3, 0.00974863/step, 25.8325 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40460500 1959.4271 10538.0163 6853.2803 94.1856 -81525.2555 707.0438 0.0000 0.0000 24434.4793 -36938.8231 310.5165 -61373.3024 -36766.6475 310.9462 -122.5928 -119.7645 350071.4692 -5.2337 -5.2360 PRESSURE: 40461000 -228.16 375.179 -97.4786 375.179 503.34 16.4601 -97.4786 16.4601 235.923 GPRESSURE: 40461000 -114.3 319.015 -84.1497 288.515 484.843 -195.554 -66.4461 230.68 207.965 PRESSAVG: 40461000 -44.5003 -16.8626 -4.14304 -16.8626 19.7835 2.41102 -4.14304 2.41102 9.82215 GPRESSAVG: 40461000 -45.316 -17.8793 -3.10129 -16.3311 19.3514 3.84498 -3.25367 0.481162 9.12248 TIMING: 40461000 CPU: 17217.2, 0.00976738/step Wall: 17217.2, 0.00976738/step, 25.8808 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40461000 1908.3042 10471.2363 6891.2024 92.1541 -81463.7149 640.3979 0.0000 0.0000 24398.0765 -37062.3435 310.0539 -61460.4199 -36882.1128 311.0478 170.3675 192.8358 349485.0518 -4.9649 -5.6141 PRESSURE: 40461500 -66.7575 193.353 -288.212 193.353 -46.3097 -271.646 -288.212 -271.646 162.855 GPRESSURE: 40461500 1.36294 162.845 -306.978 -10.0083 58.0595 -344.912 -204.314 -154.42 93.1388 PRESSAVG: 40461500 -24.7566 29.4788 4.72901 29.4788 75.6345 -21.222 4.72901 -21.222 20.6755 GPRESSAVG: 40461500 -26.4476 30.9392 3.72639 27.9938 76.1118 -22.2488 4.93803 -20.8527 21.126 TIMING: 40461500 CPU: 17222.1, 0.00973908/step Wall: 17222.1, 0.00973908/step, 25.8045 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40461500 1910.4683 10381.1466 6851.8770 79.3652 -81277.7391 515.1650 0.0000 0.0000 24405.0563 -37134.6606 310.1426 -61539.7169 -36968.7072 309.9161 16.5960 50.8538 349960.1265 23.8511 23.5967 LDB: ============= START OF LOAD BALANCING ============== 17226.2 LDB: ============== END OF LOAD BALANCING =============== 17226.2 LDB: =============== DONE WITH MIGRATION ================ 17226.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17226.6 LDB: Largest compute 78 load 0.044338 is 13.4% of average load 0.331128 LDB: Average compute 0.012498 is 3.8% of average load 0.331128 LDB: TIME 17226.6 LOAD: AVG 0.331128 MAX 0.356455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17226.6 LOAD: AVG 0.331128 MAX 0.356455 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17226.6 LOAD: AVG 0.331128 MAX 0.350043 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17226.6 LDB: =============== DONE WITH MIGRATION ================ 17226.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40462000 350.461 58.3622 38.6027 58.3622 -201.457 -21.6847 38.6027 -21.6847 -371.715 GPRESSURE: 40462000 198.151 102.269 -23.1512 46.7183 -113.854 39.9549 -46.7759 94.6848 -274.609 PRESSAVG: 40462000 -16.3747 -40.906 -0.383581 -40.906 -18.5227 -45.1303 -0.383581 -45.1303 -33.0676 GPRESSAVG: 40462000 -15.1852 -40.4192 -1.67924 -40.433 -18.6384 -45.884 1.7922 -44.7537 -33.8466 TIMING: 40462000 CPU: 17226.9, 0.00975155/step Wall: 17226.9, 0.00975155/step, 25.8362 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40462000 1825.7498 10563.6172 6899.8487 88.1003 -81142.7385 290.0920 0.0000 0.0000 24424.2573 -37051.0733 310.3866 -61475.3306 -36869.7708 309.4939 -74.2373 -63.4374 349801.4835 -22.6550 -22.5567 PRESSURE: 40462500 488.017 -60.7288 248.442 -60.7288 199.523 -132.605 248.442 -132.605 -181.658 GPRESSURE: 40462500 484.953 -30.803 249.148 86.6282 281.925 -186.351 307.205 -243.929 -201.467 PRESSAVG: 40462500 55.7356 -11.3369 24.697 -11.3369 3.32962 -24.9849 24.697 -24.9849 6.18269 GPRESSAVG: 40462500 55.1441 -10.3547 24.7905 -10.1443 2.92678 -25.4027 24.7028 -24.7446 6.54134 TIMING: 40462500 CPU: 17231.8, 0.00969139/step Wall: 17231.8, 0.00969139/step, 25.6754 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40462500 1937.7602 10370.8019 6917.4608 86.2576 -81258.4765 451.4601 0.0000 0.0000 24454.3315 -37040.4044 310.7688 -61494.7359 -36856.7231 310.1141 168.6273 188.4703 349615.8211 21.7493 21.5374 PRESSURE: 40463000 -402.922 428.753 -284.953 428.753 -485.767 97.6742 -284.953 97.6742 -148.234 GPRESSURE: 40463000 -384.442 175.204 -249.266 379.079 -441.878 181.466 -106.692 30.0986 -131.381 PRESSAVG: 40463000 33.9707 23.0417 -6.611 23.0417 2.77946 -48.4853 -6.611 -48.4853 -50.0528 GPRESSAVG: 40463000 34.7915 22.6296 -3.75137 23.0242 3.45179 -45.1626 -4.91857 -49.7118 -49.2507 TIMING: 40463000 CPU: 17236.7, 0.00975896/step Wall: 17236.7, 0.00975896/step, 25.8531 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40463000 1855.5591 10503.3583 6914.7631 86.1537 -81087.1043 404.7882 0.0000 0.0000 24543.4549 -36779.0269 311.9014 -61322.4818 -36602.1012 311.1439 -345.6410 -319.2337 350597.8758 -4.4342 -3.6691 LDB: ============= START OF LOAD BALANCING ============== 17241.8 LDB: ============== END OF LOAD BALANCING =============== 17241.8 LDB: =============== DONE WITH MIGRATION ================ 17241.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17242.2 LDB: Largest compute 77 load 0.046675 is 14.1% of average load 0.330759 LDB: Average compute 0.012449 is 3.8% of average load 0.330759 LDB: TIME 17242.2 LOAD: AVG 0.330759 MAX 0.358062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17242.2 LOAD: AVG 0.330759 MAX 0.358062 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17242.2 LOAD: AVG 0.330759 MAX 0.3501 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17242.2 LDB: =============== DONE WITH MIGRATION ================ 17242.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40463500 86.0761 459.946 -65.0958 459.946 211.234 -20.6786 -65.0958 -20.6786 -187.041 GPRESSURE: 40463500 222.927 201.447 -10.9162 391.307 264.018 -61.5179 -72.9084 -81.3137 -302.008 PRESSAVG: 40463500 -3.65731 29.278 23.2254 29.278 9.90426 -11.7279 23.2254 -11.7279 -8.20572 GPRESSAVG: 40463500 -5.18495 30.7792 23.3389 29.5326 10.0136 -12.2941 21.9109 -14.2522 -8.15159 TIMING: 40463500 CPU: 17241.5, 0.00974519/step Wall: 17241.5, 0.00974519/step, 25.8153 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40463500 1906.8316 10526.5291 6871.2990 91.5725 -81732.2903 827.5408 0.0000 0.0000 24492.0996 -37016.4178 311.2488 -61508.5174 -36827.3794 311.0695 36.7564 61.6455 349397.4343 -0.6529 -1.1076 PRESSURE: 40464000 -86.5995 210.172 -15.7233 210.172 422.55 -201.454 -15.7233 -201.454 468.3 GPRESSURE: 40464000 -211.136 311.621 38.3328 113.13 424.547 -272.853 -26.1293 107.93 534.479 PRESSAVG: 40464000 -25.1734 46.2863 29.7089 46.2863 -12.1013 -16.7655 29.7089 -16.7655 3.17114 GPRESSAVG: 40464000 -25.802 48.2677 27.2304 47.2855 -12.0457 -18.176 30.1454 -16.9329 2.69938 TIMING: 40464000 CPU: 17246.4, 0.00967493/step Wall: 17246.4, 0.00967493/step, 25.6278 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40464000 1841.9285 10382.4696 6854.9367 114.9694 -81302.7511 651.9628 0.0000 0.0000 24431.3013 -37025.1827 310.4762 -61456.4841 -36853.2152 310.5192 268.0835 249.2968 350036.9029 -11.3678 -11.7161 PRESSURE: 40464500 -216.731 410.792 155.271 410.792 -366.405 -314.613 155.271 -314.613 144.392 GPRESSURE: 40464500 -184.277 302.14 98.1878 316.452 -274.183 -200.308 137.276 -224.052 75.4314 PRESSAVG: 40464500 -25.9484 18.6379 8.31463 18.6379 16.9715 -2.17028 8.31463 -2.17028 31.9532 GPRESSAVG: 40464500 -25.8605 18.4865 8.0511 18.5545 16.5387 -0.773647 10.6324 -0.913379 31.401 TIMING: 40464500 CPU: 17251.2, 0.00967137/step Wall: 17251.2, 0.00967137/step, 25.617 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40464500 1879.5127 10357.9928 6879.2773 90.6429 -81309.4253 549.4423 0.0000 0.0000 24456.1777 -37096.3796 310.7923 -61552.5573 -36922.1278 310.7078 -146.2481 -127.6762 349461.5840 7.6588 7.3597 LDB: ============= START OF LOAD BALANCING ============== 17257.3 LDB: ============== END OF LOAD BALANCING =============== 17257.3 LDB: =============== DONE WITH MIGRATION ================ 17257.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17257.7 LDB: Largest compute 2463 load 0.046816 is 14.1% of average load 0.331701 LDB: Average compute 0.012482 is 3.8% of average load 0.331701 LDB: TIME 17257.7 LOAD: AVG 0.331701 MAX 0.365484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17257.7 LOAD: AVG 0.331701 MAX 0.365484 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17257.7 LOAD: AVG 0.331701 MAX 0.3501 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17257.7 LDB: =============== DONE WITH MIGRATION ================ 17257.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40465000 22.326 300.21 -179.181 300.21 -942.083 -236.473 -179.181 -236.473 252.775 GPRESSURE: 40465000 160.933 259.382 -121.284 128.979 -818.583 -204.303 -73.1376 -135.987 53.6678 PRESSAVG: 40465000 9.4468 93.9052 1.34915 93.9052 -38.1421 20.3307 1.34915 20.3307 -8.16274 GPRESSAVG: 40465000 8.0295 95.8881 -0.132243 93.5132 -37.8803 18.0027 1.05784 20.488 -7.62252 TIMING: 40465000 CPU: 17256.1, 0.00974681/step Wall: 17256.1, 0.00974681/step, 25.8155 hours remaining, 3902.511719 MB of memory 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 1869.0150 10335.8705 6877.2235 77.7666 -81445.2323 590.1341 0.0000 0.0000 24241.4335 -37453.7891 308.0633 -61695.2226 -37275.0623 308.6972 -222.3276 -201.3275 350616.0076 -12.2860 -12.4911 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 120.396 -31.3158 31.8911 -31.3158 -220.186 89.2508 31.8911 89.2508 -307.144 GPRESSURE: 40465500 8.18042 -12.2827 -14.2025 -136.327 11.9042 91.8002 76.5193 -37.5872 -358.637 PRESSAVG: 40465500 -5.82022 26.1948 -24.6412 26.1948 -4.04559 -26.0827 -24.6412 -26.0827 -8.73298 GPRESSAVG: 40465500 -4.62632 25.6444 -23.4347 27.8692 -4.37561 -24.0011 -24.6805 -25.9078 -9.89298 TIMING: 40465500 CPU: 17261, 0.00986572/step Wall: 17261, 0.00986572/step, 26.1291 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40465500 1986.9661 10609.8114 6901.2871 89.8126 -81353.2518 414.0995 0.0000 0.0000 24399.3260 -36951.9491 310.0698 -61351.2751 -36782.2360 310.4438 -135.6450 -112.8506 349982.8783 -6.1996 -6.2983 PRESSURE: 40466000 -373.533 -147.04 118.806 -147.04 -76.8109 -168.582 118.806 -168.582 -308.407 GPRESSURE: 40466000 -218.519 -156.419 70.4435 -180.993 -112.154 -275.186 38.7665 -225.234 -347.888 PRESSAVG: 40466000 -56.1804 -4.14046 21.0608 -4.14046 15.0899 -34.4522 21.0608 -34.4522 -24.5537 GPRESSAVG: 40466000 -55.8436 -5.31286 19.659 -2.32699 13.8143 -35.9947 19.9214 -34.6462 -24.3328 TIMING: 40466000 CPU: 17265.9, 0.00983928/step Wall: 17265.9, 0.00983928/step, 26.0577 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40466000 1851.6681 10537.7893 6903.5046 83.5866 -81297.4163 500.9658 0.0000 0.0000 24267.5161 -37152.3857 308.3948 -61419.9018 -36974.9219 310.3859 -252.9168 -226.1871 351895.3809 -21.8814 -22.1207 PRESSURE: 40466500 -37.4767 -145.779 -92.2435 -145.779 22.8837 188.853 -92.2435 188.853 -462.743 GPRESSURE: 40466500 -33.1356 -163.087 25.603 -134.089 -22.3452 251.375 -17.2141 61.3855 -401.862 PRESSAVG: 40466500 2.86419 -15.2941 5.13053 -15.2941 12.3257 7.17369 5.13053 7.17369 3.13876 GPRESSAVG: 40466500 1.27801 -15.0107 7.50066 -15.6722 14.8072 6.59982 7.24688 8.41329 1.79393 TIMING: 40466500 CPU: 17270.9, 0.0098404/step Wall: 17270.9, 0.0098404/step, 26.0593 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40466500 1959.1069 10450.9673 6933.4667 91.5212 -81575.6867 575.5700 0.0000 0.0000 24275.9397 -37289.1148 308.5018 -61565.0546 -37111.4914 309.5441 -159.1122 -152.4476 348357.3275 6.1095 5.9597 LDB: ============= START OF LOAD BALANCING ============== 17273 LDB: ============== END OF LOAD BALANCING =============== 17273 LDB: =============== DONE WITH MIGRATION ================ 17273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17273.4 LDB: Largest compute 2465 load 0.043480 is 13.0% of average load 0.333248 LDB: Average compute 0.012509 is 3.8% of average load 0.333248 LDB: TIME 17273.4 LOAD: AVG 0.333248 MAX 0.362637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17273.5 LOAD: AVG 0.333248 MAX 0.362637 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17273.5 LOAD: AVG 0.333248 MAX 0.352711 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17273.5 LDB: =============== DONE WITH MIGRATION ================ 17273.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40467000 -126.404 300.591 275.771 300.591 596.837 93.6244 275.771 93.6244 123.618 GPRESSURE: 40467000 -147 255.543 424.131 140.113 598.507 245.002 185.708 42.6292 183.77 PRESSAVG: 40467000 -21.7885 -38.5438 -12.5413 -38.5438 35.0066 -35.2236 -12.5413 -35.2236 -14.3446 GPRESSAVG: 40467000 -22.9089 -38.6703 -11.8885 -39.1112 35.5761 -32.4124 -13.9955 -36.4564 -12.8376 TIMING: 40467000 CPU: 17275.7, 0.00975169/step Wall: 17275.7, 0.00975169/step, 25.823 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40467000 1860.8330 10451.7729 6908.4305 87.0283 -81688.2625 672.3630 0.0000 0.0000 24356.7441 -37351.0907 309.5287 -61707.8348 -37176.0252 309.4823 198.0172 211.7588 350057.0848 -0.3755 -0.0568 PRESSURE: 40467500 369.911 195.411 -318.931 195.411 23.9044 116.106 -318.931 116.106 401.304 GPRESSURE: 40467500 522.072 11.7419 -328.269 262.703 95.5237 167.838 -181.928 275.597 291.937 PRESSAVG: 40467500 44.7025 13.8298 6.96115 13.8298 -35.0408 -34.1079 6.96115 -34.1079 5.8015 GPRESSAVG: 40467500 43.9894 12.8253 7.58363 13.0397 -35.0232 -33.756 8.50343 -32.7621 3.74068 TIMING: 40467500 CPU: 17280.6, 0.00973906/step Wall: 17280.6, 0.00973906/step, 25.7882 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40467500 1905.9326 10382.6266 6862.9979 84.1764 -81300.4999 510.1404 0.0000 0.0000 24639.9686 -36914.6573 313.1279 -61554.6260 -36723.8351 310.1040 265.0397 303.1777 350332.8175 5.1544 4.2356 PRESSURE: 40468000 -216.748 86.6937 336.551 86.6937 -103.233 -309.561 336.551 -309.561 128.787 GPRESSURE: 40468000 -169.947 119.227 267.227 97.498 -6.02356 -314.487 333.972 -195.628 48.8505 PRESSAVG: 40468000 -68.6265 -18.5024 -28.6215 -18.5024 31.3757 -19.3146 -28.6215 -19.3146 9.43164 GPRESSAVG: 40468000 -69.4328 -19.0967 -28.8713 -19.6802 31.2472 -19.4497 -27.4798 -21.9189 10.241 TIMING: 40468000 CPU: 17285.4, 0.00962235/step Wall: 17285.4, 0.00962235/step, 25.4779 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40468000 1920.0734 10617.5340 6836.1259 78.5831 -81217.9944 447.9731 0.0000 0.0000 24467.3851 -36850.3198 310.9347 -61317.7049 -36668.6964 310.9605 -63.7315 -42.3734 349318.5010 -9.2730 -9.3149 LDB: ============= START OF LOAD BALANCING ============== 17288.6 LDB: ============== END OF LOAD BALANCING =============== 17288.6 LDB: =============== DONE WITH MIGRATION ================ 17288.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17289 LDB: Largest compute 77 load 0.042922 is 13.0% of average load 0.329105 LDB: Average compute 0.012473 is 3.8% of average load 0.329105 LDB: TIME 17289 LOAD: AVG 0.329105 MAX 0.35386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17289 LOAD: AVG 0.329105 MAX 0.35386 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17289 LOAD: AVG 0.329105 MAX 0.3477 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17289 LDB: =============== DONE WITH MIGRATION ================ 17289 Info: useSync: 1 useProxySync: 0 PRESSURE: 40468500 869.325 385.308 -177.697 385.308 708.143 70.9355 -177.697 70.9355 778.745 GPRESSURE: 40468500 790.439 352.494 -186.685 448.463 685.634 -100.543 -108.475 16.9469 890.723 PRESSAVG: 40468500 -18.0823 16.4947 5.36471 16.4947 14.2065 -24.6845 5.36471 -24.6845 -7.01601 GPRESSAVG: 40468500 -17.6841 16.5711 5.79634 17.6799 13.8181 -23.0606 4.00466 -22.505 -8.02305 TIMING: 40468500 CPU: 17290.3, 0.00970887/step Wall: 17290.3, 0.00970887/step, 25.7056 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40468500 1886.7156 10419.3066 6875.1871 92.0506 -81592.8636 535.3488 0.0000 0.0000 24540.1137 -37244.1413 311.8590 -61784.2550 -37058.1902 310.9494 785.4045 788.9321 348749.6431 -3.6306 -3.9630 PRESSURE: 40469000 271.482 -37.5081 195.76 -37.5081 265.118 -267.493 195.76 -267.493 -209.52 GPRESSURE: 40469000 219.552 -130.012 247.021 83.1859 312.1 -297.729 16.8818 -97.7628 -113.723 PRESSAVG: 40469000 88.0564 -68.1985 46.401 -68.1985 -25.1501 95.878 46.401 95.878 15.771 GPRESSAVG: 40469000 85.5625 -68.2689 46.1743 -65.9184 -26.4295 95.9269 42.3095 94.7981 17.0013 TIMING: 40469000 CPU: 17295.1, 0.00970049/step Wall: 17295.1, 0.00970049/step, 25.6821 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40469000 1870.1301 10507.1357 6913.1805 83.9734 -81333.2588 328.4259 0.0000 0.0000 24387.3096 -37243.1035 309.9171 -61630.4131 -37062.3480 310.9748 109.0265 139.3097 348842.0115 26.2258 25.3781 PRESSURE: 40469500 22.8307 -69.7802 119.471 -69.7802 344.912 178.898 119.471 178.898 -204.852 GPRESSURE: 40469500 191.147 110.411 -21.8472 -137.442 373.346 183.081 229.541 65.4549 -393.511 PRESSAVG: 40469500 34.7327 -29.6413 -16.3887 -29.6413 -25.058 6.86056 -16.3887 6.86056 33.6558 GPRESSAVG: 40469500 36.1567 -27.0957 -18.3021 -32.2388 -24.6297 6.98437 -13.8656 7.04462 32.0048 TIMING: 40469500 CPU: 17299.9, 0.00959428/step Wall: 17299.9, 0.00959428/step, 25.3995 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40469500 1955.3403 10519.7582 6846.4223 87.9859 -81521.6075 489.0621 0.0000 0.0000 24417.3782 -37205.6604 310.2992 -61623.0386 -37029.8525 310.1694 54.2971 56.9940 348245.1466 14.4435 14.5106 LDB: ============= START OF LOAD BALANCING ============== 17304 LDB: ============== END OF LOAD BALANCING =============== 17304 LDB: =============== DONE WITH MIGRATION ================ 17304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17304.4 LDB: Largest compute 2466 load 0.044871 is 13.6% of average load 0.329690 LDB: Average compute 0.012446 is 3.8% of average load 0.329690 LDB: TIME 17304.4 LOAD: AVG 0.32969 MAX 0.35738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17304.4 LOAD: AVG 0.32969 MAX 0.35738 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17304.4 LOAD: AVG 0.32969 MAX 0.347492 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17304.4 LDB: =============== DONE WITH MIGRATION ================ 17304.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40470000 -634.064 157.131 -75.8539 157.131 5.66097 -80.7162 -75.8539 -80.7162 -180.813 GPRESSURE: 40470000 -700.32 69.3606 -17.743 83.7778 19.5083 -61.9151 -172.999 122.722 -121.509 PRESSAVG: 40470000 -10.7374 -20.2725 -2.5557 -20.2725 -21.5805 76.7153 -2.5557 76.7153 11.8014 GPRESSAVG: 40470000 -12.7328 -22.9497 -1.80763 -19.3979 -19.3021 76.8085 -4.14422 76.1498 11.5389 TIMING: 40470000 CPU: 17304.7, 0.00966214/step Wall: 17304.7, 0.00966215/step, 25.5778 hours remaining, 3902.511719 MB of memory 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 1893.7207 10470.8699 6909.0143 88.7434 -81465.1097 555.9255 0.0000 0.0000 24368.1710 -37178.6649 309.6739 -61546.8359 -37001.3952 309.5848 -269.7386 -267.4403 350026.4291 -6.8388 -6.8320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40470000 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: 40470500 -583.449 -173.346 255.183 -173.346 -289.558 -276.596 255.183 -276.596 -576.679 GPRESSURE: 40470500 -497.029 -265.451 283.605 -331.463 -406.114 -198.236 70.2571 -389.592 -414.9 PRESSAVG: 40470500 48.364 -19.644 7.75225 -19.644 10.6398 25.8475 7.75225 25.8475 27.2445 GPRESSAVG: 40470500 48.6014 -16.585 8.75772 -17.8502 11.2947 24.82 5.67801 25.4187 28.6992 TIMING: 40470500 CPU: 17309.6, 0.00966926/step Wall: 17309.6, 0.00966926/step, 25.5953 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40470500 1933.6533 10508.0372 6903.7086 91.3192 -81479.3402 581.2760 0.0000 0.0000 24406.0998 -37055.2462 310.1559 -61461.3460 -36884.6629 311.2065 -483.2285 -439.3479 350245.1702 28.7494 29.5318 PRESSURE: 40471000 242.841 26.0964 -193.118 26.0964 -484.395 108.24 -193.118 108.24 -113.813 GPRESSURE: 40471000 193.259 -93.7603 -366.48 126.827 -323.148 222.916 -255.619 190.43 -170.598 PRESSAVG: 40471000 24.8725 11.3241 3.64359 11.3241 0.851653 -7.20058 3.64359 -7.20058 -7.60526 GPRESSAVG: 40471000 25.5976 11.4084 3.13284 10.54 2.42303 -8.4063 3.11008 -8.12274 -7.21093 TIMING: 40471000 CPU: 17314.4, 0.00971019/step Wall: 17314.4, 0.0097102/step, 25.7023 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40471000 1871.3283 10348.2896 6913.3261 92.8027 -81029.4505 390.2661 0.0000 0.0000 24263.0336 -37150.4041 308.3378 -61413.4377 -36971.2748 309.3693 -118.4556 -100.1622 350180.0873 6.0396 6.9365 LDB: ============= START OF LOAD BALANCING ============== 17319.5 LDB: ============== END OF LOAD BALANCING =============== 17319.5 LDB: =============== DONE WITH MIGRATION ================ 17319.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17319.9 LDB: Largest compute 2466 load 0.045292 is 13.7% of average load 0.329653 LDB: Average compute 0.012441 is 3.8% of average load 0.329653 LDB: TIME 17319.9 LOAD: AVG 0.329653 MAX 0.355391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17319.9 LOAD: AVG 0.329653 MAX 0.355391 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17319.9 LOAD: AVG 0.329653 MAX 0.348541 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17320 LDB: =============== DONE WITH MIGRATION ================ 17320 Info: useSync: 1 useProxySync: 0 PRESSURE: 40471500 270.751 -42.6081 218.662 -42.6081 -130.12 65.135 218.662 65.135 -202.654 GPRESSURE: 40471500 248.335 -94.9945 261.682 -48.707 18.5955 -3.06874 250.309 145.117 -293.51 PRESSAVG: 40471500 -33.6626 21.9882 -23.2714 21.9882 4.98192 -31.8419 -23.2714 -31.8419 -23.6209 GPRESSAVG: 40471500 -33.6281 21.3085 -22.2781 22.8833 6.70035 -32.6839 -24.8733 -31.6619 -22.7403 TIMING: 40471500 CPU: 17319.3, 0.00979551/step Wall: 17319.3, 0.00979551/step, 25.9268 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40471500 1955.3958 10380.0037 6881.2765 93.4681 -81185.2099 526.0045 0.0000 0.0000 24482.8404 -36866.2209 311.1311 -61349.0613 -36695.0384 309.6100 -20.6745 -8.8598 350801.3868 -17.4339 -16.5560 PRESSURE: 40472000 50.6275 -218.201 100.628 -218.201 404.993 -119.507 100.628 -119.507 109.73 GPRESSURE: 40472000 185.112 -174.688 224.081 -41.8344 300.529 -38.5637 33.0343 -135.878 148.57 PRESSAVG: 40472000 22.6062 -27.534 -2.17314 -27.534 -26.9837 -24.2221 -2.17314 -24.2221 -22.9516 GPRESSAVG: 40472000 22.1752 -27.6835 -1.7573 -25.4396 -28.1146 -22.7806 -2.18545 -24.8192 -24.2504 TIMING: 40472000 CPU: 17324.2, 0.00970442/step Wall: 17324.2, 0.00970442/step, 25.6844 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40472000 1851.5266 10398.8393 6890.1338 94.8456 -81248.6448 564.2350 0.0000 0.0000 24442.1785 -37006.8860 310.6144 -61449.0645 -36826.3566 310.6328 188.4502 211.4038 351668.4602 -9.1097 -10.0633 PRESSURE: 40472500 -292.574 209.689 -332.228 209.689 -53.4243 -66.9406 -332.228 -66.9406 23.2398 GPRESSURE: 40472500 -364.367 279.535 -335.627 206.644 10.0553 73.6197 -427.801 -221.082 27.339 PRESSAVG: 40472500 65.7485 -13.8677 -7.86284 -13.8677 -53.151 -30.8116 -7.86284 -30.8116 -8.14944 GPRESSAVG: 40472500 66.7555 -13.0849 -9.93121 -14.0327 -53.9239 -28.4163 -5.50317 -33.0234 -7.02634 TIMING: 40472500 CPU: 17329, 0.00971793/step Wall: 17329, 0.00971793/step, 25.7188 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40472500 1907.3187 10526.7626 6890.8509 94.4420 -81142.7654 500.3442 0.0000 0.0000 24364.5751 -36858.4718 309.6282 -61223.0469 -36688.6270 310.4364 -107.5863 -108.9909 352263.8869 1.4827 1.9351 LDB: ============= START OF LOAD BALANCING ============== 17335.1 LDB: ============== END OF LOAD BALANCING =============== 17335.1 LDB: =============== DONE WITH MIGRATION ================ 17335.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17335.5 LDB: Largest compute 2466 load 0.045691 is 13.8% of average load 0.330122 LDB: Average compute 0.012452 is 3.8% of average load 0.330122 LDB: TIME 17335.5 LOAD: AVG 0.330122 MAX 0.358072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17335.5 LOAD: AVG 0.330122 MAX 0.358072 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17335.5 LOAD: AVG 0.330122 MAX 0.348902 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17335.5 LDB: =============== DONE WITH MIGRATION ================ 17335.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40473000 -104.415 -59.3973 -204.068 -59.3973 -75.8943 -143.708 -204.068 -143.708 -710.39 GPRESSURE: 40473000 -121.61 -109.99 -344.318 -161.095 -133.388 -117.041 -163.355 -44.6746 -582.391 PRESSAVG: 40473000 32.4436 -13.3597 66.2985 -13.3597 -35.9029 10.8198 66.2985 10.8198 19.3805 GPRESSAVG: 40473000 31.0796 -13.41 66.9674 -16.5277 -35.1939 12.3953 66.7478 10.8597 19.6464 TIMING: 40473000 CPU: 17333.9, 0.00973329/step Wall: 17333.9, 0.00973329/step, 25.7581 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40473000 1969.0179 10426.1036 6903.7235 91.8357 -81620.6608 693.4757 0.0000 0.0000 24413.4618 -37123.0426 310.2494 -61536.5044 -36948.7968 310.0924 -296.8999 -279.1296 350697.9689 5.3071 5.1774 PRESSURE: 40473500 -239.496 -208.766 -5.35862 -208.766 44.7071 -178.483 -5.35862 -178.483 -115.408 GPRESSURE: 40473500 1.48592 -22.3962 -25.1255 -50.1882 -68.3506 -326.548 79.6044 -149.52 -86.6097 PRESSAVG: 40473500 60.3141 -53.2866 27.4767 -53.2866 -81.4919 -24.0771 27.4767 -24.0771 -9.90546 GPRESSAVG: 40473500 60.7264 -51.9511 25.6739 -53.7986 -80.7369 -24.2178 26.1606 -20.8157 -9.35576 TIMING: 40473500 CPU: 17338.7, 0.00965131/step Wall: 17338.7, 0.00965131/step, 25.5398 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40473500 1899.9247 10242.6436 6882.2261 92.4220 -81312.7954 670.0983 0.0000 0.0000 24454.5723 -37070.9084 310.7719 -61525.4808 -36894.1743 310.0222 -103.3990 -51.1581 350492.4525 -10.3611 -9.7887 PRESSURE: 40474000 249.662 -23.3081 91.1139 -23.3081 38.2779 20.9914 91.1139 20.9914 557.026 GPRESSURE: 40474000 330.149 14.897 83.7612 16.3145 12.4855 -222.248 -94.9775 143.931 508.235 PRESSAVG: 40474000 -4.83961 21.0792 -41.4889 21.0792 -34.7438 -24.1269 -41.4889 -24.1269 16.8885 GPRESSAVG: 40474000 -3.05095 18.7733 -39.9534 21.8748 -35.2086 -22.9078 -42.9264 -24.7798 17.1434 TIMING: 40474000 CPU: 17343.5, 0.00961527/step Wall: 17343.5, 0.00961527/step, 25.4431 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40474000 1911.5111 10421.1410 6887.1489 85.7835 -81272.3511 719.4715 0.0000 0.0000 24322.3551 -36924.9400 309.0917 -61247.2951 -36744.3078 310.5271 281.6553 283.6234 350113.7381 -7.5650 -7.0387 PRESSURE: 40474500 -328.87 -102.102 -257.525 -102.102 -214.778 -117.648 -257.525 -117.648 -342.128 GPRESSURE: 40474500 -219.393 -29.8456 -218.305 -66.0496 -307.177 -94.5159 -223.912 -158.334 -263.842 PRESSAVG: 40474500 12.0638 5.54883 1.45209 5.54883 18.2996 24.2253 1.45209 24.2253 29.1066 GPRESSAVG: 40474500 11.3596 3.56591 -0.106258 7.62694 18.5839 23.8188 2.49313 24.9767 29.582 TIMING: 40474500 CPU: 17348.4, 0.00961558/step Wall: 17348.4, 0.00961558/step, 25.4426 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40474500 1922.0241 10472.1723 6869.4020 98.3816 -80970.7725 365.9979 0.0000 0.0000 24245.1340 -36997.6606 308.1103 -61242.7946 -36817.2756 310.0275 -295.2588 -263.4707 351799.1031 19.8234 19.8419 LDB: ============= START OF LOAD BALANCING ============== 17350.5 LDB: ============== END OF LOAD BALANCING =============== 17350.5 LDB: =============== DONE WITH MIGRATION ================ 17350.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17350.9 LDB: Largest compute 2466 load 0.042413 is 12.8% of average load 0.330788 LDB: Average compute 0.012425 is 3.8% of average load 0.330788 LDB: TIME 17350.9 LOAD: AVG 0.330788 MAX 0.360508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17350.9 LOAD: AVG 0.330788 MAX 0.360508 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17350.9 LOAD: AVG 0.330788 MAX 0.348698 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17350.9 LDB: =============== DONE WITH MIGRATION ================ 17350.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40475000 -157.725 71.977 -228.545 71.977 -106.921 199.86 -228.545 199.86 -129.571 GPRESSURE: 40475000 -96.3433 32.8227 -104.637 69.4297 -336.055 195.564 -197.52 250.935 40.7701 PRESSAVG: 40475000 -66.6947 62.0206 -14.9787 62.0206 51.7989 9.10831 -14.9787 9.10831 -12.3985 GPRESSAVG: 40475000 -66.7963 61.225 -12.1994 61.5582 51.3129 8.94561 -14.696 9.72144 -13.0304 TIMING: 40475000 CPU: 17353.2, 0.00975751/step Wall: 17353.2, 0.00975751/step, 25.8168 hours remaining, 3902.511719 MB of memory 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 1851.3774 10526.7886 6834.0878 92.6727 -80890.4763 392.8956 0.0000 0.0000 24382.0276 -36810.6265 309.8500 -61192.6541 -36636.9009 310.7697 -131.4057 -130.5426 352402.7028 -9.0981 -9.5046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40475000 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: 40475500 -561.088 -75.7252 49.7486 -75.7252 -643.344 191.212 49.7486 191.212 -203.144 GPRESSURE: 40475500 -661.397 -8.8739 -47.7417 149.462 -491.658 45.8055 -9.01168 207.018 -186.698 PRESSAVG: 40475500 -37.0936 -20.4234 -2.49538 -20.4234 3.03545 -17.2889 -2.49538 -17.2889 7.96954 GPRESSAVG: 40475500 -37.4703 -18.8772 -3.41316 -20.5511 2.07967 -16.0916 -4.42796 -16.4511 8.29492 TIMING: 40475500 CPU: 17358.1, 0.00980232/step Wall: 17358.1, 0.00980232/step, 25.9339 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40475500 1926.8054 10353.3101 6938.0341 88.7384 -81427.9006 694.9851 0.0000 0.0000 24537.6049 -36888.4226 311.8271 -61426.0275 -36707.1981 310.6330 -469.1921 -446.5842 351401.8822 -8.6962 -9.0319 PRESSURE: 40476000 -76.8621 -20.4151 -64.7273 -20.4151 -323.165 -269.37 -64.7273 -269.37 304.938 GPRESSURE: 40476000 0.396342 -181.149 -28.351 37.2677 -260.058 -205.174 -106.831 -394.346 197.68 PRESSAVG: 40476000 -42.1861 2.23511 9.25047 2.23511 22.0716 31.9585 9.25047 31.9585 -20.4284 GPRESSAVG: 40476000 -42.0443 1.69199 8.31513 2.87207 24.2252 30.8725 10.3234 31.4562 -20.9387 TIMING: 40476000 CPU: 17363, 0.00975008/step Wall: 17363, 0.00975008/step, 25.7944 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40476000 1911.9514 10369.8874 6905.1243 89.6513 -81465.4669 648.6651 0.0000 0.0000 24477.6262 -37062.5612 311.0649 -61540.1874 -36885.6130 310.9329 -31.6965 -20.6609 350682.6937 -13.5143 -12.9193 LDB: ============= START OF LOAD BALANCING ============== 17366.2 LDB: ============== END OF LOAD BALANCING =============== 17366.2 LDB: =============== DONE WITH MIGRATION ================ 17366.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17366.6 LDB: Largest compute 2465 load 0.044094 is 13.3% of average load 0.331312 LDB: Average compute 0.012475 is 3.8% of average load 0.331312 LDB: TIME 17366.6 LOAD: AVG 0.331312 MAX 0.357435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17366.6 LOAD: AVG 0.331312 MAX 0.357435 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17366.6 LOAD: AVG 0.331312 MAX 0.351028 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17366.6 LDB: =============== DONE WITH MIGRATION ================ 17366.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40476500 -36.2421 344.854 125.633 344.854 720.591 -27.0549 125.633 -27.0549 119.488 GPRESSURE: 40476500 -52.1599 302.591 142.476 274.721 736.186 81.3421 196.493 46.0928 203.937 PRESSAVG: 40476500 -4.58392 15.6497 -10.077 15.6497 -15.6598 -5.36446 -10.077 -5.36446 30.3283 GPRESSAVG: 40476500 -2.80614 16.2648 -11.3866 16.6166 -16.5759 -3.54454 -9.5383 -3.92809 32.1211 TIMING: 40476500 CPU: 17367.9, 0.00979691/step Wall: 17367.9, 0.00979691/step, 25.9169 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40476500 1853.7600 10421.8868 6867.2263 96.3315 -81429.0884 817.7847 0.0000 0.0000 24607.5251 -36764.5741 312.7156 -61372.0992 -36585.2587 310.5525 267.9456 295.9877 351667.5559 3.3615 4.2464 PRESSURE: 40477000 -246.716 -136.924 -321.094 -136.924 -254.038 -79.5494 -321.094 -79.5494 320.443 GPRESSURE: 40477000 -195.273 -212.088 -303.849 -457.501 -270.41 -134.978 -428.427 41.9148 343.337 PRESSAVG: 40477000 45.691 -32.0366 1.29652 -32.0366 7.93199 -23.7982 1.29652 -23.7982 -0.380419 GPRESSAVG: 40477000 45.7581 -31.2445 1.41585 -34.17 7.69871 -23.8557 0.407121 -23.0747 -0.474026 TIMING: 40477000 CPU: 17372.7, 0.00965638/step Wall: 17372.7, 0.00965638/step, 25.5438 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40477000 1944.1738 10553.7320 6886.5041 94.6283 -81400.6645 531.7144 0.0000 0.0000 24363.3230 -37026.5888 309.6123 -61389.9118 -36848.8051 310.4674 -60.1035 -40.7818 349937.0015 17.7475 17.6609 PRESSURE: 40477500 185.874 192.614 299.756 192.614 151.245 -69.3156 299.756 -69.3156 -201.277 GPRESSURE: 40477500 271.975 166.535 201.147 96.0703 56.7622 17.4857 370.609 -162.2 -51.7805 PRESSAVG: 40477500 -9.73964 -58.6536 31.2196 -58.6536 4.64032 7.39497 31.2196 7.39497 -24.4401 GPRESSAVG: 40477500 -9.43948 -60.4599 31.3824 -58.5738 4.27541 6.63187 30.7179 8.48269 -23.2807 TIMING: 40477500 CPU: 17377.5, 0.00962564/step Wall: 17377.5, 0.00962564/step, 25.4611 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40477500 1945.4712 10440.7894 6880.4253 94.5034 -81697.2026 807.9127 0.0000 0.0000 24283.3437 -37244.7568 308.5959 -61528.1006 -37069.2080 310.1757 45.2806 92.3190 350170.0761 -9.8465 -9.4816 LDB: ============= START OF LOAD BALANCING ============== 17381.7 LDB: ============== END OF LOAD BALANCING =============== 17381.7 LDB: =============== DONE WITH MIGRATION ================ 17381.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17382.1 LDB: Largest compute 2463 load 0.045346 is 13.8% of average load 0.329597 LDB: Average compute 0.012428 is 3.8% of average load 0.329597 LDB: TIME 17382.1 LOAD: AVG 0.329597 MAX 0.357194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17382.1 LOAD: AVG 0.329597 MAX 0.357194 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17382.1 LOAD: AVG 0.329597 MAX 0.3483 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17382.1 LDB: =============== DONE WITH MIGRATION ================ 17382.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40478000 -23.3603 306.698 -467.988 306.698 -202.221 219.621 -467.988 219.621 -448.092 GPRESSURE: 40478000 -29.6002 309.135 -472.465 154.232 -80.5756 283.678 -387.481 35.3764 -455.249 PRESSAVG: 40478000 89.6389 -13.5651 26.6312 -13.5651 -66.1997 1.03297 26.6312 1.03297 11.673 GPRESSAVG: 40478000 89.1184 -11.09 27.4203 -13.3953 -65.3871 2.26686 27.3413 -0.336386 12.3332 TIMING: 40478000 CPU: 17382.4, 0.00973221/step Wall: 17382.4, 0.00973221/step, 25.7417 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40478000 1888.5519 10420.6461 6860.9386 91.6795 -81134.8995 530.4334 0.0000 0.0000 24314.7662 -37027.8837 308.9952 -61342.6500 -36861.4638 309.5432 -224.5577 -188.4751 352282.6818 11.7041 12.0215 PRESSURE: 40478500 863.909 -134.212 167.765 -134.212 528.715 -51.8593 167.765 -51.8593 -226.741 GPRESSURE: 40478500 825.492 -90.117 199.135 -194.058 667.194 -75.0057 7.17755 49.943 -214.817 PRESSAVG: 40478500 -40.8389 -7.25562 -2.39715 -7.25562 -3.77701 21.0614 -2.39715 21.0614 -8.63642 GPRESSAVG: 40478500 -40.4636 -7.19995 -3.08537 -8.10314 -4.0696 19.4262 -2.45108 18.9609 -6.85261 TIMING: 40478500 CPU: 17387.3, 0.00970954/step Wall: 17387.3, 0.00970954/step, 25.6804 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40478500 1878.7599 10455.4709 6854.3357 86.7940 -81607.5535 809.8245 0.0000 0.0000 24363.9666 -37158.4019 309.6205 -61522.3685 -36991.2164 309.8295 388.6274 425.9565 349829.9032 -17.7508 -17.1286 PRESSURE: 40479000 -179.949 -122.898 -20.1014 -122.898 -21.9485 17.3778 -20.1014 17.3778 -527.61 GPRESSURE: 40479000 -247.087 -138.627 -215.559 -107.917 57.8618 41.1653 -112.616 137.921 -480.921 PRESSAVG: 40479000 -18.1314 -21.7355 13.7236 -21.7355 -13.4776 28.3399 13.7236 28.3399 -8.71447 GPRESSAVG: 40479000 -18.1727 -19.807 12.1565 -21.6458 -13.5216 30.5732 11.4113 29.8602 -10.6425 TIMING: 40479000 CPU: 17392.1, 0.00971101/step Wall: 17392.1, 0.00971101/step, 25.6829 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40479000 1901.8138 10391.6509 6919.4398 93.8939 -81230.7455 455.5540 0.0000 0.0000 24568.6639 -36899.7293 312.2218 -61468.3932 -36722.1048 311.0186 -243.1690 -223.3820 349926.8079 -13.4412 -14.1123 LDB: ============= START OF LOAD BALANCING ============== 17397.2 LDB: ============== END OF LOAD BALANCING =============== 17397.2 LDB: =============== DONE WITH MIGRATION ================ 17397.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17397.6 LDB: Largest compute 2528 load 0.044502 is 13.5% of average load 0.329743 LDB: Average compute 0.012470 is 3.8% of average load 0.329743 LDB: TIME 17397.6 LOAD: AVG 0.329743 MAX 0.354443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17397.6 LOAD: AVG 0.329743 MAX 0.354443 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17397.6 LOAD: AVG 0.329743 MAX 0.34927 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17397.6 LDB: =============== DONE WITH MIGRATION ================ 17397.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40479500 81.6839 -241.992 -70.3614 -241.992 476.172 98.8524 -70.3614 98.8524 364.36 GPRESSURE: 40479500 164.466 -278.74 -112.43 -248.999 517.21 215.387 -52.7779 -77.8498 325.165 PRESSAVG: 40479500 -0.0507569 -29.3105 12.3057 -29.3105 -28.4057 -7.43202 12.3057 -7.43202 -1.11665 GPRESSAVG: 40479500 0.0966452 -30.3825 13.101 -29.1674 -28.0333 -8.34012 13.308 -7.93875 0.375966 TIMING: 40479500 CPU: 17397, 0.00974263/step Wall: 17397, 0.00974263/step, 25.7652 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40479500 1883.2898 10416.5643 6871.0421 81.5938 -81295.5967 649.5569 0.0000 0.0000 24523.7894 -36869.7604 311.6515 -61393.5497 -36685.5387 310.5408 307.4053 335.6135 350341.5479 -9.8577 -9.1869 PRESSURE: 40480000 246.358 -357.408 -52.9297 -357.408 -434.367 -199.554 -52.9297 -199.554 289.712 GPRESSURE: 40480000 114.403 -387.446 -69.2475 -184.766 -284.803 -262.286 -362.307 -147.06 312.275 PRESSAVG: 40480000 19.6101 -6.08211 -7.59983 -6.08211 39.9517 -3.03297 -7.59983 -3.03297 -21.5084 GPRESSAVG: 40480000 20.4068 -6.09326 -9.06203 -8.16201 38.7181 -2.24406 -8.64271 -3.1776 -22.1861 TIMING: 40480000 CPU: 17401.8, 0.00970926/step Wall: 17401.8, 0.00970926/step, 25.6756 hours remaining, 3902.511719 MB of memory 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 1938.1955 10474.0080 6875.1528 112.0344 -81599.8026 794.4447 0.0000 0.0000 24283.0244 -37122.9427 308.5918 -61405.9671 -36950.0467 310.2022 33.9009 47.2915 351684.5611 12.6845 12.3129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40480000 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: 40480500 21.4442 63.5315 -100.526 63.5315 116.802 196.303 -100.526 196.303 -5.20285 GPRESSURE: 40480500 51.2832 136.308 -6.007 55.778 157.031 282.935 19.0464 292.314 -24.5945 PRESSAVG: 40480500 39.2756 -28.343 -24.7038 -28.343 19.7568 -2.33074 -24.7038 -2.33074 -19.1361 GPRESSAVG: 40480500 39.4434 -28.592 -25.0891 -25.6833 19.1223 -1.98047 -24.047 -0.892125 -19.6435 TIMING: 40480500 CPU: 17406.7, 0.00967381/step Wall: 17406.7, 0.00967381/step, 25.5805 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40480500 1900.7650 10391.6019 6834.4359 90.4508 -81385.6171 625.2045 0.0000 0.0000 24320.0721 -37223.0869 309.0626 -61543.1590 -37042.9717 308.9835 44.3479 61.2398 349715.5258 13.2988 12.9741 LDB: ============= START OF LOAD BALANCING ============== 17412.8 LDB: ============== END OF LOAD BALANCING =============== 17412.8 LDB: =============== DONE WITH MIGRATION ================ 17412.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17413.2 LDB: Largest compute 2463 load 0.042962 is 12.9% of average load 0.331892 LDB: Average compute 0.012517 is 3.8% of average load 0.331892 LDB: TIME 17413.2 LOAD: AVG 0.331892 MAX 0.360103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17413.2 LOAD: AVG 0.331892 MAX 0.360103 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17413.2 LOAD: AVG 0.331892 MAX 0.351316 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17413.2 LDB: =============== DONE WITH MIGRATION ================ 17413.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40481000 -110.339 -388.053 99.9262 -388.053 -280.08 -39.4992 99.9262 -39.4992 62.1954 GPRESSURE: 40481000 -14.4859 -296.145 12.508 -413.492 -246.076 38.0691 55.0458 -127.373 0.342221 PRESSAVG: 40481000 37.9929 -65.2889 -8.36201 -65.2889 -24.1057 -36.187 -8.36201 -36.187 -1.46369 GPRESSAVG: 40481000 37.0293 -64.3359 -6.99188 -67.7332 -22.3455 -38.351 -6.71919 -36.5554 -2.52893 TIMING: 40481000 CPU: 17411.6, 0.00974729/step Wall: 17411.6, 0.00974729/step, 25.7735 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40481000 1900.1804 10347.5519 6888.8750 87.9043 -81564.7141 600.6931 0.0000 0.0000 24478.9277 -37260.5817 311.0814 -61739.5094 -37079.0248 309.7418 -109.4077 -86.7400 348009.1730 4.1411 4.0516 PRESSURE: 40481500 -171.107 -287.656 74.7442 -287.656 -65.4249 197.159 74.7442 197.159 -666.973 GPRESSURE: 40481500 -163.031 -310.794 55.6182 -124.445 -53.2816 75.4733 37.5461 63.2613 -597.209 PRESSAVG: 40481500 -43.6049 -54.2628 33.4932 -54.2628 -23.4286 12.1079 33.4932 12.1079 -17.8648 GPRESSAVG: 40481500 -43.2162 -54.7904 36.3055 -53.2747 -25.4026 12.818 35.2736 12.0663 -17.1622 TIMING: 40481500 CPU: 17416.4, 0.00968787/step Wall: 17416.4, 0.00968787/step, 25.615 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40481500 1932.9263 10502.9686 6858.4162 100.2140 -81562.8353 580.7606 0.0000 0.0000 24386.8006 -37200.7490 309.9106 -61587.5496 -37016.0942 309.6649 -301.1685 -271.1738 349621.5594 -28.2994 -28.5937 PRESSURE: 40482000 -362.198 -308.785 -238.219 -308.785 -77.5949 -62.8637 -238.219 -62.8637 79.3995 GPRESSURE: 40482000 -329.5 -225.586 -237.171 -208.141 -45.1278 60.1459 -119.318 -135.22 84.9771 PRESSAVG: 40482000 5.77905 -10.286 15.0168 -10.286 -4.3921 -3.76498 15.0168 -3.76498 -3.68294 GPRESSAVG: 40482000 5.86451 -11.2796 15.062 -10.8815 -4.42638 -3.43925 13.5236 -4.93526 -2.41039 TIMING: 40482000 CPU: 17421.3, 0.00970008/step Wall: 17421.3, 0.00970008/step, 25.6459 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40482000 1891.4402 10347.1069 6907.8319 86.3951 -81331.9698 404.0667 0.0000 0.0000 24542.9975 -37152.1315 311.8956 -61695.1290 -36968.5914 309.9590 -120.1313 -96.5503 351135.9805 -0.7653 -0.3241 PRESSURE: 40482500 375.83 142.457 -248.473 142.457 671.481 -403.557 -248.473 -403.557 460.279 GPRESSURE: 40482500 423.391 -48.0522 -258.715 179.517 731.952 -288.39 -231.341 -475.89 399.243 PRESSAVG: 40482500 -3.14785 -18.7167 38.532 -18.7167 -29.0585 -77.5138 38.532 -77.5138 -28.4058 GPRESSAVG: 40482500 -4.14254 -19.0897 39.5836 -17.1283 -27.5391 -77.1295 36.7964 -77.7395 -29.3156 TIMING: 40482500 CPU: 17426.1, 0.00969417/step Wall: 17426.1, 0.00969417/step, 25.629 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40482500 1924.0365 10343.9036 6899.6646 97.3199 -81340.2896 692.7450 0.0000 0.0000 24390.2693 -36992.3507 309.9547 -61382.6199 -36820.1224 309.6082 502.5299 518.1954 349905.0000 -20.2041 -20.3324 LDB: ============= START OF LOAD BALANCING ============== 17428.3 LDB: ============== END OF LOAD BALANCING =============== 17428.3 LDB: =============== DONE WITH MIGRATION ================ 17428.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17428.7 LDB: Largest compute 2463 load 0.041005 is 12.5% of average load 0.329307 LDB: Average compute 0.012447 is 3.8% of average load 0.329307 LDB: TIME 17428.7 LOAD: AVG 0.329307 MAX 0.352991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17428.7 LOAD: AVG 0.329307 MAX 0.352991 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17428.7 LOAD: AVG 0.329307 MAX 0.348859 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17428.7 LDB: =============== DONE WITH MIGRATION ================ 17428.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40483000 64.1469 249.725 11.5272 249.725 -663.738 108.802 11.5272 108.802 -904.545 GPRESSURE: 40483000 -50.374 260.297 11.5204 144.208 -365.61 177.317 24.5543 55.2529 -1017.54 PRESSAVG: 40483000 46.605 -11.6791 -39.0646 -11.6791 -10.785 6.94765 -39.0646 6.94765 -20.2776 GPRESSAVG: 40483000 46.2537 -10.5009 -39.1334 -10.8236 -11.4685 4.7299 -37.8686 6.42764 -20.0468 TIMING: 40483000 CPU: 17430.9, 0.00967663/step Wall: 17430.9, 0.00967663/step, 25.5813 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40483000 1962.0608 10406.5529 6898.3427 81.8050 -81508.0432 591.4512 0.0000 0.0000 24427.8135 -37140.0171 310.4318 -61567.8306 -36957.6603 309.8319 -501.3788 -477.8412 349666.8252 5.1808 4.9128 PRESSURE: 40483500 -113.229 336.127 175.038 336.127 118.893 45.3244 175.038 45.3244 265.837 GPRESSURE: 40483500 -107.355 234.06 176.141 351.532 208.51 -18.8804 371.875 41.8266 217.877 PRESSAVG: 40483500 -41.417 -23.6397 6.00656 -23.6397 21.3409 -67.0911 6.00656 -67.0911 -17.7245 GPRESSAVG: 40483500 -41.8785 -23.8663 7.41156 -23.8283 22.2583 -68.9705 6.59061 -66.8651 -17.6928 TIMING: 40483500 CPU: 17435.8, 0.00971468/step Wall: 17435.8, 0.00971468/step, 25.6805 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40483500 1900.8369 10528.0748 6864.2513 85.2318 -81660.4737 699.6571 0.0000 0.0000 24362.8571 -37219.5646 309.6064 -61582.4217 -37049.6629 309.2001 90.5004 106.3440 349252.8809 -12.6002 -12.4377 PRESSURE: 40484000 -42.9703 -238.592 216.694 -238.592 -243.528 38.4788 216.694 38.4788 -69.1585 GPRESSURE: 40484000 -56.3269 -154.969 190.103 -371.697 -68.3009 91.6151 208.399 110.252 -273.513 PRESSAVG: 40484000 -57.9013 -41.4614 -52.1677 -41.4614 29.8759 -16.29 -52.1677 -16.29 -13.3542 GPRESSAVG: 40484000 -58.4724 -39.4164 -51.579 -40.8923 28.8986 -16.5212 -53.6864 -16.031 -11.3769 TIMING: 40484000 CPU: 17440.6, 0.00965879/step Wall: 17440.6, 0.00965879/step, 25.5314 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40484000 1858.4183 10454.1679 6909.5714 89.8655 -81440.8192 615.9438 0.0000 0.0000 24540.3217 -36972.5305 311.8616 -61512.8523 -36793.1283 309.3904 -118.5522 -132.7135 350957.2805 -13.7932 -13.6503 LDB: ============= START OF LOAD BALANCING ============== 17443.8 LDB: ============== END OF LOAD BALANCING =============== 17443.8 LDB: =============== DONE WITH MIGRATION ================ 17443.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17444.2 LDB: Largest compute 2465 load 0.041873 is 12.6% of average load 0.331579 LDB: Average compute 0.012479 is 3.8% of average load 0.331579 LDB: TIME 17444.2 LOAD: AVG 0.331579 MAX 0.352998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17444.2 LOAD: AVG 0.331579 MAX 0.352998 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17444.2 LOAD: AVG 0.331579 MAX 0.351299 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17444.2 LDB: =============== DONE WITH MIGRATION ================ 17444.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40484500 198.659 72.2315 32.1317 72.2315 -173.427 147.669 32.1317 147.669 245.594 GPRESSURE: 40484500 202.025 41.4651 89.7325 148.924 -163.873 273.212 35.2427 236.364 279.967 PRESSAVG: 40484500 16.0715 10.0667 -69.8996 10.0667 -42.4765 40.0074 -69.8996 40.0074 -5.05359 GPRESSAVG: 40484500 16.7382 9.58532 -68.4458 11.8786 -43.0411 39.5105 -71.707 39.1275 -6.71502 TIMING: 40484500 CPU: 17445.5, 0.00972726/step Wall: 17445.5, 0.00972726/step, 25.7111 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40484500 1876.9301 10408.2142 6912.3392 100.5376 -81253.6834 494.2418 0.0000 0.0000 24527.9519 -36933.4685 311.7044 -61461.4204 -36753.5004 310.8608 90.2753 106.0397 350590.8961 -10.4862 -11.0060 PRESSURE: 40485000 -263.762 -54.1844 -64.2626 -54.1844 -144.273 -370.605 -64.2626 -370.605 182.859 GPRESSURE: 40485000 -341.955 0.381369 -3.09803 -18.9892 36.1844 -415.802 56.7701 -197.925 102.865 PRESSAVG: 40485000 -30.4538 -15.5728 -71.4995 -15.5728 31.9099 -42.5671 -71.4995 -42.5671 4.56474 GPRESSAVG: 40485000 -31.1157 -13.634 -70.5648 -13.6617 33.0943 -43.0931 -68.645 -40.1465 5.53963 TIMING: 40485000 CPU: 17450.3, 0.0096928/step Wall: 17450.3, 0.0096928/step, 25.6186 hours remaining, 3902.511719 MB of memory 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 1853.6764 10494.7901 6903.7249 102.5262 -81092.4805 427.3181 0.0000 0.0000 24470.1003 -36840.3446 310.9692 -61310.4449 -36669.5086 311.1080 -75.0588 -67.6351 350673.7524 2.0069 2.5061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40485000 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: 40485500 242.512 -410.908 47.1788 -410.908 22.154 4.75672 47.1788 4.75672 32.1359 GPRESSURE: 40485500 178.026 -324.288 132.378 -262.604 -65.1389 44.2318 27.6659 -90.7632 295.133 PRESSAVG: 40485500 8.05126 -45.7033 -35.4758 -45.7033 4.03322 44.3772 -35.4758 44.3772 -39.7119 GPRESSAVG: 40485500 9.08792 -47.84 -35.0134 -47.1767 2.51138 44.4167 -36.9236 44.8992 -38.7026 TIMING: 40485500 CPU: 17455.2, 0.00973288/step Wall: 17455.2, 0.00973288/step, 25.7232 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40485500 1920.4675 10400.8568 6882.7119 86.9430 -81249.1889 606.4425 0.0000 0.0000 24365.9290 -36985.8381 309.6454 -61351.7672 -36808.1693 310.5506 98.9338 136.0067 350660.5181 -9.2092 -9.0344 LDB: ============= START OF LOAD BALANCING ============== 17459.3 LDB: ============== END OF LOAD BALANCING =============== 17459.3 LDB: =============== DONE WITH MIGRATION ================ 17459.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17459.7 LDB: Largest compute 109 load 0.042023 is 12.7% of average load 0.331088 LDB: Average compute 0.012440 is 3.8% of average load 0.331088 LDB: TIME 17459.7 LOAD: AVG 0.331088 MAX 0.36484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17459.8 LOAD: AVG 0.331088 MAX 0.36484 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17459.8 LOAD: AVG 0.331088 MAX 0.349556 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17459.8 LDB: =============== DONE WITH MIGRATION ================ 17459.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40486000 544.823 10.7103 2.4394 10.7103 76.5959 -317.949 2.4394 -317.949 21.2767 GPRESSURE: 40486000 394.729 -64.7719 0.75409 -88.1566 147.867 -122.487 57.8044 -372.154 117.408 PRESSAVG: 40486000 15.7164 -30.5177 -20.3691 -30.5177 26.2121 63.4828 -20.3691 63.4828 26.3816 GPRESSAVG: 40486000 13.5446 -32.9177 -21.3756 -32.9041 27.9246 63.5414 -20.1496 63.0447 26.6379 TIMING: 40486000 CPU: 17460.1, 0.00978947/step Wall: 17460.1, 0.00978947/step, 25.8714 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40486000 1884.6682 10450.9958 6872.3270 93.3781 -81391.5621 627.5293 0.0000 0.0000 24485.8067 -36976.8570 311.1688 -61462.6638 -36798.8815 310.1338 214.2319 220.0011 349559.3968 22.7701 22.7024 PRESSURE: 40486500 -8.13415 41.0993 -86.8238 41.0993 -139.749 1.66498 -86.8238 1.66498 -344.988 GPRESSURE: 40486500 -105.82 223.215 6.25949 2.9796 -99.0374 93.964 -99.5057 -85.6063 -335.222 PRESSAVG: 40486500 -50.3682 6.4345 3.76255 6.4345 71.5497 11.0819 3.76255 11.0819 26.0136 GPRESSAVG: 40486500 -51.1426 7.57276 2.40726 7.34347 72.4135 10.5193 2.33895 10.5715 25.1279 TIMING: 40486500 CPU: 17464.9, 0.00966452/step Wall: 17464.9, 0.00966452/step, 25.5398 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40486500 2008.3583 10382.7423 6875.0456 77.5005 -81365.9518 467.5545 0.0000 0.0000 24295.5024 -37259.2481 308.7504 -61554.7505 -37086.0420 310.5630 -164.2904 -180.0266 350211.3612 15.7317 15.4663 PRESSURE: 40487000 -342.618 -91.0066 -77.3399 -91.0066 -285.643 -130.206 -77.3399 -130.206 225.304 GPRESSURE: 40487000 -247.045 21.538 89.7327 -216.13 -316.342 -38.6517 -26.4214 -72.0842 248.461 PRESSAVG: 40487000 -3.49482 -10.023 25.8704 -10.023 8.6094 -15.8423 25.8704 -15.8423 24.4064 GPRESSAVG: 40487000 -1.81163 -10.0735 27.2786 -9.87283 7.90581 -14.7842 26.7469 -13.4163 26.5141 TIMING: 40487000 CPU: 17469.8, 0.00972595/step Wall: 17469.8, 0.00972595/step, 25.7008 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40487000 1910.5796 10506.9582 6933.7320 98.7665 -81355.2774 577.4882 0.0000 0.0000 24246.3884 -37081.3643 308.1263 -61327.7527 -36913.7233 310.9900 -134.3187 -104.9756 351114.9446 9.8403 10.8694 LDB: ============= START OF LOAD BALANCING ============== 17474.9 LDB: ============== END OF LOAD BALANCING =============== 17474.9 LDB: =============== DONE WITH MIGRATION ================ 17474.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17475.3 LDB: Largest compute 2734 load 0.042660 is 12.9% of average load 0.331789 LDB: Average compute 0.012528 is 3.8% of average load 0.331789 LDB: TIME 17475.3 LOAD: AVG 0.331789 MAX 0.355859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17475.3 LOAD: AVG 0.331789 MAX 0.355859 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17475.3 LOAD: AVG 0.331789 MAX 0.351213 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17475.3 LDB: =============== DONE WITH MIGRATION ================ 17475.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40487500 -351.771 -153.173 158.839 -153.173 -32.0081 49.5879 158.839 49.5879 -408.576 GPRESSURE: 40487500 -280.698 6.15437 224.253 -116.582 24.8029 4.3859 141.328 2.80036 -399.62 PRESSAVG: 40487500 27.0977 5.51366 -28.8776 5.51366 35.1317 8.74807 -28.8776 8.74807 3.37212 GPRESSAVG: 40487500 26.7054 4.88395 -29.1307 6.32049 36.1039 7.76711 -27.7486 7.77308 2.60985 TIMING: 40487500 CPU: 17474.7, 0.00976743/step Wall: 17474.7, 0.00976743/step, 25.8091 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40487500 1898.5586 10365.6297 6848.3161 94.4452 -81174.0556 376.3373 0.0000 0.0000 24382.1389 -37208.6297 309.8514 -61590.7686 -37030.9854 309.3573 -264.1185 -218.5050 349425.0487 21.8672 21.8064 PRESSURE: 40488000 16.2846 -6.02771 -266.611 -6.02771 496.804 190.811 -266.611 190.811 -158.306 GPRESSURE: 40488000 3.13359 -24.3758 -197.426 -110.482 451.43 6.5975 -64.798 192.191 -41.1496 PRESSAVG: 40488000 9.73179 19.435 -23.5264 19.435 -27.2974 -6.53493 -23.5264 -6.53493 -29.8092 GPRESSAVG: 40488000 8.7099 19.3891 -23.2331 17.6807 -27.4283 -7.77742 -24.4021 -4.51873 -27.8867 TIMING: 40488000 CPU: 17479.5, 0.00974278/step Wall: 17479.5, 0.00974278/step, 25.7426 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40488000 1940.6771 10373.1692 6907.2237 95.7443 -81640.0964 545.6235 0.0000 0.0000 24264.3368 -37513.3218 308.3543 -61777.6586 -37348.7163 309.3063 118.2610 137.8048 348579.8009 -15.7916 -15.5350 PRESSURE: 40488500 6.00081 -189.352 -11.6017 -189.352 341.07 81.1145 -11.6017 81.1145 400.416 GPRESSURE: 40488500 97.6263 -240.565 -41.7524 -82.0255 320.062 71.0921 -57.9908 -177.65 391.783 PRESSAVG: 40488500 -80.1459 28.0916 -102.025 28.0916 5.00544 -68.8094 -102.025 -68.8094 -39.6428 GPRESSAVG: 40488500 -79.7817 30.0096 -102.439 27.9344 6.46136 -67.5551 -104.481 -67.8692 -38.8132 TIMING: 40488500 CPU: 17484.4, 0.00971702/step Wall: 17484.4, 0.00971702/step, 25.6732 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40488500 1861.4866 10331.8804 6884.7854 109.5324 -81668.5636 660.9654 0.0000 0.0000 24498.4669 -37321.4464 311.3297 -61819.9133 -37133.7239 308.3497 249.1624 269.8235 348625.4128 -38.2611 -37.3778 LDB: ============= START OF LOAD BALANCING ============== 17490.5 LDB: ============== END OF LOAD BALANCING =============== 17490.5 LDB: =============== DONE WITH MIGRATION ================ 17490.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17490.9 LDB: Largest compute 2463 load 0.042796 is 12.9% of average load 0.332585 LDB: Average compute 0.012472 is 3.8% of average load 0.332585 LDB: TIME 17490.9 LOAD: AVG 0.332585 MAX 0.36962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17490.9 LOAD: AVG 0.332585 MAX 0.36962 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17490.9 LOAD: AVG 0.332585 MAX 0.351878 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17490.9 LDB: =============== DONE WITH MIGRATION ================ 17490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40489000 -205.452 -122.964 -154.605 -122.964 -100.737 -76.0721 -154.605 -76.0721 -219.638 GPRESSURE: 40489000 -93.0623 -185.237 -303.623 -130.617 -104.043 -31.4985 -154.268 -142.025 -289.406 PRESSAVG: 40489000 -3.51426 -23.185 -22.529 -23.185 -1.59209 -13.1026 -22.529 -13.1026 -28.5398 GPRESSAVG: 40489000 -3.16236 -24.5133 -21.1312 -22.2976 -1.24067 -11.977 -21.7057 -14.401 -27.9888 TIMING: 40489000 CPU: 17489.3, 0.00971387/step Wall: 17489.3, 0.00971387/step, 25.6635 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40489000 1897.5612 10334.3138 6841.2110 93.8277 -81387.2703 544.9519 0.0000 0.0000 24192.7742 -37482.6303 307.4449 -61675.4046 -37309.2279 308.5738 -175.2753 -162.1703 350806.9427 -11.2154 -10.7973 PRESSURE: 40489500 -281.711 60.1741 -19.0837 60.1741 -409.084 -211.71 -19.0837 -211.71 241.114 GPRESSURE: 40489500 -198.664 -44.78 174.749 16.3519 -295.719 -91.7885 126.008 -312.188 151.322 PRESSAVG: 40489500 92.4291 -28.0526 35.1491 -28.0526 -25.4397 -3.90488 35.1491 -3.90488 -1.69412 GPRESSAVG: 40489500 91.6095 -24.6271 33.2927 -28.3777 -26.3338 -3.20852 34.2837 -1.9333 -3.45275 TIMING: 40489500 CPU: 17494.1, 0.00971124/step Wall: 17494.1, 0.00971124/step, 25.6552 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40489500 1855.5029 10442.7234 6862.7432 91.5604 -81561.1586 621.7721 0.0000 0.0000 24486.1704 -37200.6863 311.1734 -61686.8567 -37022.8262 309.2006 -149.8935 -114.3539 348448.9973 21.7651 20.6076 PRESSURE: 40490000 29.4224 -79.2858 101.887 -79.2858 -252.659 -330.365 101.887 -330.365 -65.5887 GPRESSURE: 40490000 6.18106 4.97124 82.8103 -80.0229 -189.451 -309.365 193.467 -259.798 -48.4037 PRESSAVG: 40490000 63.1542 5.90364 13.4282 5.90364 -61.4161 -21.1462 13.4282 -21.1462 3.84621 GPRESSAVG: 40490000 63.9775 7.06502 12.5571 6.39577 -61.3811 -20.6058 13.2746 -24.5015 4.24593 TIMING: 40490000 CPU: 17499, 0.00967708/step Wall: 17499, 0.00967708/step, 25.5636 hours remaining, 3902.511719 MB of memory 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 1887.1585 10448.1286 6908.3532 86.7569 -81359.2041 522.2182 0.0000 0.0000 24370.6754 -37135.9132 309.7057 -61506.5886 -36956.3592 310.2083 -96.2752 -77.2244 350666.6109 1.8614 2.2808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40490000 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: 40490500 257.644 403.078 -331.533 403.078 -164.46 81.1414 -331.533 81.1414 -154.838 GPRESSURE: 40490500 137.365 127.621 -235.928 357.241 -105.368 -74.1403 -555.14 251.16 -72.6501 PRESSAVG: 40490500 -5.95513 -8.99182 -7.07661 -8.99182 -34.4937 -77.8938 -7.07661 -77.8938 -10.96 GPRESSAVG: 40490500 -7.11704 -9.05238 -7.90745 -10.5615 -33.7555 -78.6913 -7.33516 -77.5791 -12.1118 TIMING: 40490500 CPU: 17503.8, 0.00976778/step Wall: 17503.8, 0.00976778/step, 25.8019 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40490500 1892.9732 10511.7277 6856.1757 81.0202 -81250.7340 468.1795 0.0000 0.0000 24221.7997 -37218.8580 307.8138 -61440.6577 -37045.7508 310.3603 -20.5515 -13.5511 351224.5339 -17.1363 -17.6614 LDB: ============= START OF LOAD BALANCING ============== 17506 LDB: ============== END OF LOAD BALANCING =============== 17506 LDB: =============== DONE WITH MIGRATION ================ 17506 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17506.4 LDB: Largest compute 77 load 0.045650 is 13.8% of average load 0.329815 LDB: Average compute 0.012458 is 3.8% of average load 0.329815 LDB: TIME 17506.4 LOAD: AVG 0.329815 MAX 0.355924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17506.4 LOAD: AVG 0.329815 MAX 0.355924 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17506.4 LOAD: AVG 0.329815 MAX 0.348906 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17506.4 LDB: =============== DONE WITH MIGRATION ================ 17506.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40491000 160.619 -96.996 -130.767 -96.996 -157.799 43.2602 -130.767 43.2602 -242.665 GPRESSURE: 40491000 146.922 -23.0914 190.035 -331.092 -29.3403 226.675 -198.426 -140.884 -312.243 PRESSAVG: 40491000 49.8635 65.4697 -59.5743 65.4697 -15.6108 -90.2696 -59.5743 -90.2696 7.49921 GPRESSAVG: 40491000 50.8994 66.2848 -59.9505 64.5571 -14.1247 -90.4384 -61.6278 -89.3931 8.18476 TIMING: 40491000 CPU: 17508.8, 0.0098634/step Wall: 17508.8, 0.0098634/step, 26.0531 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40491000 1936.5599 10403.7383 6929.4095 90.5406 -81490.8522 680.8393 0.0000 0.0000 24458.8398 -36990.9248 310.8261 -61449.7646 -36809.1068 310.2659 -79.9483 -64.8870 349815.7025 13.9173 14.9865 PRESSURE: 40491500 429.893 -138.341 -254.873 -138.341 149.655 6.98114 -254.873 6.98114 -13.2994 GPRESSURE: 40491500 644.36 -193.893 -229.043 -72.1621 93.7494 76.807 -260.173 78.3968 -73.7512 PRESSAVG: 40491500 -12.6025 16.1792 -17.9908 16.1792 3.77077 44.609 -17.9908 44.609 0.822575 GPRESSAVG: 40491500 -13.037 17.1975 -18.961 16.0179 2.3712 45.7292 -16.6551 45.861 1.65024 TIMING: 40491500 CPU: 17513.6, 0.00974612/step Wall: 17513.6, 0.00974611/step, 25.7419 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40491500 1842.6939 10519.8858 6857.3536 90.2155 -81635.0580 654.1889 0.0000 0.0000 24349.1737 -37321.5468 309.4325 -61670.7204 -37153.8376 309.7944 188.7496 221.4527 348755.1141 -2.6697 -3.0052 PRESSURE: 40492000 897.291 322.936 1.08002 322.936 439.296 -426.868 1.08002 -426.868 251.983 GPRESSURE: 40492000 711.826 224.348 38.6822 262.737 609.37 -239.554 -33.7924 -410.811 382.652 PRESSAVG: 40492000 -34.1765 18.0204 -65.7846 18.0204 16.7512 32.4515 -65.7846 32.4515 44.1856 GPRESSAVG: 40492000 -34.849 16.138 -65.0506 17.3091 17.3509 30.7615 -66.059 31.0516 44.903 TIMING: 40492000 CPU: 17518.5, 0.00976092/step Wall: 17518.5, 0.00976093/step, 25.7797 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40492000 1871.5953 10533.3866 6909.0149 91.5662 -81492.9388 760.2609 0.0000 0.0000 24322.0153 -37005.0998 309.0873 -61327.1150 -36825.8234 309.4368 529.5235 567.9491 350100.9848 8.9201 9.1349 LDB: ============= START OF LOAD BALANCING ============== 17521.7 LDB: ============== END OF LOAD BALANCING =============== 17521.7 LDB: =============== DONE WITH MIGRATION ================ 17521.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17522.1 LDB: Largest compute 77 load 0.043755 is 13.2% of average load 0.331599 LDB: Average compute 0.012500 is 3.8% of average load 0.331599 LDB: TIME 17522.1 LOAD: AVG 0.331599 MAX 0.358496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17522.1 LOAD: AVG 0.331599 MAX 0.358496 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17522.1 LOAD: AVG 0.331599 MAX 0.350901 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17522.1 LDB: =============== DONE WITH MIGRATION ================ 17522.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40492500 686.422 -34.3781 -257.217 -34.3781 1030.36 270.708 -257.217 270.708 10.2227 GPRESSURE: 40492500 574.48 -0.46121 -75.2591 114.542 924.212 226.207 -141.421 327.281 248.292 PRESSAVG: 40492500 -35.3147 20.8835 -28.1937 20.8835 34.7609 61.7078 -28.1937 61.7078 -10.4222 GPRESSAVG: 40492500 -34.0276 19.8421 -26.5137 20.5583 34.6704 59.7055 -29.6172 62.686 -11.4183 TIMING: 40492500 CPU: 17523.4, 0.00980344/step Wall: 17523.4, 0.00980344/step, 25.8906 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40492500 1889.5356 10528.4865 6917.8900 90.9033 -81629.0541 698.4499 0.0000 0.0000 24577.7342 -36926.0546 312.3370 -61503.7888 -36747.5737 311.3300 575.6678 582.3280 348121.6377 -3.6587 -3.5918 PRESSURE: 40493000 -354.599 33.397 -117.351 33.397 -897.048 -19.7953 -117.351 -19.7953 -936.391 GPRESSURE: 40493000 -294.464 -52.8942 26.1195 186.668 -872.727 -161.978 -347.737 56.221 -1002.58 PRESSAVG: 40493000 -2.53122 38.455 -36.464 38.455 -0.0638793 59.1454 -36.464 59.1454 -1.20019 GPRESSAVG: 40493000 -2.96431 37.9885 -37.1993 38.1504 -0.334917 59.735 -37.5951 58.8243 -1.71643 TIMING: 40493000 CPU: 17528.3, 0.00976838/step Wall: 17528.3, 0.00976838/step, 25.7967 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40493000 1949.2317 10535.5014 6862.1030 89.3540 -81382.0719 456.6914 0.0000 0.0000 24672.0599 -36817.1305 313.5357 -61489.1904 -36624.9166 311.8667 -729.3457 -723.2576 349144.6413 -1.2651 -1.6719 PRESSURE: 40493500 -406.066 -14.1437 -96.3594 -14.1437 29.14 -76.5195 -96.3594 -76.5195 -532.578 GPRESSURE: 40493500 -386.178 22.7283 -162.644 -13.9259 19.7144 -151.151 -127.044 121.395 -387.288 PRESSAVG: 40493500 71.5153 43.6726 -9.09114 43.6726 -12.3285 -34.9972 -9.09114 -34.9972 -15.5912 GPRESSAVG: 40493500 71.1111 42.8639 -9.06408 43.2871 -10.9468 -34.2252 -10.4974 -33.9247 -14.5379 TIMING: 40493500 CPU: 17533.1, 0.00964852/step Wall: 17533.1, 0.00964852/step, 25.4788 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40493500 1883.9648 10574.9097 6846.2054 96.5326 -81230.0222 570.4731 0.0000 0.0000 24400.6568 -36857.2799 310.0867 -61257.9367 -36674.1639 311.3833 -303.1683 -251.2508 350563.1254 14.5319 15.2088 LDB: ============= START OF LOAD BALANCING ============== 17537.2 LDB: ============== END OF LOAD BALANCING =============== 17537.2 LDB: =============== DONE WITH MIGRATION ================ 17537.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17537.6 LDB: Largest compute 2465 load 0.043164 is 13.0% of average load 0.331178 LDB: Average compute 0.012482 is 3.8% of average load 0.331178 LDB: TIME 17537.6 LOAD: AVG 0.331178 MAX 0.357573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17537.6 LOAD: AVG 0.331178 MAX 0.357573 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17537.6 LOAD: AVG 0.331178 MAX 0.350523 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17537.6 LDB: =============== DONE WITH MIGRATION ================ 17537.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40494000 -89.5698 38.4194 -89.5179 38.4194 -170.351 -146.962 -89.5179 -146.962 346.133 GPRESSURE: 40494000 62.173 184.568 -14.0815 134.227 -127.049 -194.978 -84.6625 -97.562 261.257 PRESSAVG: 40494000 37.7149 23.5065 5.10652 23.5065 -18.1896 1.88962 5.10652 1.88962 -0.650556 GPRESSAVG: 40494000 38.4 23.856 5.47095 22.1138 -19.2305 2.35102 5.01456 3.91247 -0.0737461 TIMING: 40494000 CPU: 17538, 0.00969723/step Wall: 17538, 0.00969723/step, 25.6061 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40494000 1904.0755 10567.4435 6842.3658 93.1910 -80964.7343 451.3298 0.0000 0.0000 24513.8541 -36592.4745 311.5252 -61106.3287 -36413.6253 312.3566 28.7375 65.4604 349760.3770 6.2916 6.3652 PRESSURE: 40494500 31.665 -345.764 337.059 -345.764 -82.0266 173.221 337.059 173.221 -192.548 GPRESSURE: 40494500 138.862 -215.432 293.221 -307.29 -222.024 55.0707 213.8 13.3566 -139.417 PRESSAVG: 40494500 16.2645 2.78581 30.3923 2.78581 -29.606 56.4105 30.3923 56.4105 23.4679 GPRESSAVG: 40494500 15.5309 2.67402 28.9757 4.39389 -31.0312 57.0884 30.5324 54.4098 23.6455 TIMING: 40494500 CPU: 17542.8, 0.00972059/step Wall: 17542.8, 0.00972059/step, 25.6664 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40494500 1921.2296 10470.7435 6839.3921 91.1521 -81551.9308 640.7369 0.0000 0.0000 24514.8808 -37073.7959 311.5383 -61588.6767 -36895.8400 311.9424 -80.9698 -74.1928 349087.6960 3.3755 2.7151 PRESSURE: 40495000 149.465 45.1312 -267.44 45.1312 -132.343 93.8436 -267.44 93.8436 8.04904 GPRESSURE: 40495000 243.948 95.4513 -230.712 -180.541 -154.537 -18.1888 -160.386 79.4733 -28.9369 PRESSAVG: 40495000 -37.5721 -3.59981 -1.92576 -3.59981 33.7211 42.281 -1.92576 42.281 4.79234 GPRESSAVG: 40495000 -38.0868 -3.8708 -1.25888 -5.96554 34.6602 42.7729 -1.04745 43.1073 3.93036 TIMING: 40495000 CPU: 17547.7, 0.00969675/step Wall: 17547.7, 0.00969675/step, 25.6021 hours remaining, 3902.511719 MB of memory 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 1908.3348 10396.7092 6857.9402 77.0224 -81571.7626 601.7910 0.0000 0.0000 24254.9058 -37475.0594 308.2345 -61729.9652 -37308.2191 309.7190 8.3903 20.1580 349347.1808 0.3138 0.1679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40495000 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 LDB: ============= START OF LOAD BALANCING ============== 17552.8 LDB: ============== END OF LOAD BALANCING =============== 17552.8 LDB: =============== DONE WITH MIGRATION ================ 17552.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17553.2 LDB: Largest compute 2463 load 0.042492 is 12.9% of average load 0.330244 LDB: Average compute 0.012516 is 3.8% of average load 0.330244 LDB: TIME 17553.2 LOAD: AVG 0.330244 MAX 0.361308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17553.2 LOAD: AVG 0.330244 MAX 0.361308 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17553.2 LOAD: AVG 0.330244 MAX 0.349803 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17553.2 LDB: =============== DONE WITH MIGRATION ================ 17553.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40495500 -288.062 -144.379 -154.309 -144.379 -261.036 142.697 -154.309 142.697 -83.3159 GPRESSURE: 40495500 -282.687 -230.878 -16.4972 -241.229 -240.227 151.552 -133.437 221.79 -52.1063 PRESSAVG: 40495500 -3.1779 -19.4283 -5.74568 -19.4283 41.8578 30.4849 -5.74568 30.4849 4.36024 GPRESSAVG: 40495500 -1.67291 -20.6063 -4.07982 -18.7904 41.767 31.41 -6.34356 31.0719 5.03585 TIMING: 40495500 CPU: 17552.6, 0.00977882/step Wall: 17552.6, 0.00977882/step, 25.8174 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40495500 1895.9734 10287.9846 6850.8023 89.9371 -81481.9992 573.6485 0.0000 0.0000 24517.1014 -37266.5517 311.5665 -61783.6531 -37089.3184 308.5097 -210.8044 -191.6734 349056.6139 14.3467 15.0433 PRESSURE: 40496000 -25.1747 139.301 38.8662 139.301 632.96 -262.338 38.8662 -262.338 33.818 GPRESSURE: 40496000 61.693 -8.79352 72.8896 96.2851 600.382 -98.6664 -166.026 -254.404 16.1859 PRESSAVG: 40496000 2.22214 -0.321444 2.0698 -0.321444 12.3152 -11.7011 2.0698 -11.7011 0.228381 GPRESSAVG: 40496000 0.552989 -0.00500667 0.769994 -0.357035 14.5712 -13.3862 2.19976 -12.3444 -0.480047 TIMING: 40496000 CPU: 17557.4, 0.00968344/step Wall: 17557.4, 0.00968344/step, 25.5643 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40496000 1866.5314 10305.0501 6870.0316 102.2527 -81353.8060 651.2724 0.0000 0.0000 24505.2068 -37053.4611 311.4154 -61558.6679 -36880.8098 310.7388 213.8679 226.0869 350210.9363 4.9219 4.8814 PRESSURE: 40496500 -127.875 -96.5095 168.813 -96.5095 379.784 -214.938 168.813 -214.938 0.905133 GPRESSURE: 40496500 -93.4734 -14.1917 313.82 1.70451 303.435 -257.966 191.253 -291.837 60.3429 PRESSAVG: 40496500 -40.4264 -3.78607 -19.2247 -3.78607 88.5302 53.5147 -19.2247 53.5147 18.9262 GPRESSAVG: 40496500 -40.8455 -3.61146 -20.0565 -5.03237 88.785 54.3633 -19.6018 54.3404 19.3482 TIMING: 40496500 CPU: 17562.3, 0.00966317/step Wall: 17562.3, 0.00966316/step, 25.5094 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40496500 1880.7969 10403.0293 6887.8991 81.8885 -81614.7054 635.8453 0.0000 0.0000 24538.5557 -37186.6907 311.8392 -61725.2463 -37005.3333 309.4207 84.2715 90.1015 347450.6175 22.3433 22.4293 LDB: ============= START OF LOAD BALANCING ============== 17568.3 LDB: ============== END OF LOAD BALANCING =============== 17568.3 LDB: =============== DONE WITH MIGRATION ================ 17568.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17568.7 LDB: Largest compute 2463 load 0.045384 is 13.7% of average load 0.330644 LDB: Average compute 0.012487 is 3.8% of average load 0.330644 LDB: TIME 17568.7 LOAD: AVG 0.330644 MAX 0.354605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17568.7 LOAD: AVG 0.330644 MAX 0.354605 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17568.7 LOAD: AVG 0.330644 MAX 0.348107 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17568.7 LDB: =============== DONE WITH MIGRATION ================ 17568.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40497000 646.2 -16.4327 -75.6031 -16.4327 286.025 -41.4267 -75.6031 -41.4267 413.206 GPRESSURE: 40497000 618.081 97.3053 -79.5662 -37.6106 393.025 51.3761 27.342 112.226 407.848 PRESSAVG: 40497000 -8.33504 14.233 24.078 14.233 84.3035 8.18155 24.078 8.18155 -30.664 GPRESSAVG: 40497000 -6.90833 13.7331 24.7235 12.5013 84.3138 9.33941 22.9677 8.3624 -28.966 TIMING: 40497000 CPU: 17567.1, 0.0097405/step Wall: 17567.1, 0.0097405/step, 25.7122 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40497000 1920.4356 10548.6598 6854.3089 88.3501 -81595.5571 806.3639 0.0000 0.0000 24216.0777 -37161.3611 307.7411 -61377.4388 -36988.8615 309.7028 448.4769 472.9844 348149.7488 15.1015 16.1465 PRESSURE: 40497500 230.669 182.876 258.499 182.876 269.605 82.4682 258.499 82.4682 -201.343 GPRESSURE: 40497500 201.448 151.452 256.435 248.542 390.809 85.4143 314.781 -67.9913 -207.601 PRESSAVG: 40497500 8.93846 -21.1883 34.2946 -21.1883 15.6157 2.65498 34.2946 2.65498 -6.40204 GPRESSAVG: 40497500 9.15951 -20.0234 35.5851 -20.8762 15.4731 1.47577 35.5442 2.23996 -5.85681 TIMING: 40497500 CPU: 17572, 0.00972042/step Wall: 17572, 0.00972042/step, 25.6579 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40497500 1930.7316 10473.0906 6898.4896 92.9354 -81323.7362 574.2298 0.0000 0.0000 24346.9096 -37007.3496 309.4037 -61354.2592 -36844.1715 310.2947 99.6437 128.2187 349750.6342 6.0507 6.2586 PRESSURE: 40498000 190.696 -183.934 -58.1257 -183.934 -89.0374 -80.6563 -58.1257 -80.6563 -20.4704 GPRESSURE: 40498000 215.287 -27.8405 -44.5068 -194.907 -53.0698 -105.127 -55.0573 -110.347 -47.6112 PRESSAVG: 40498000 -43.7074 0.512423 56.49 0.512423 13.5104 46.9464 56.49 46.9464 25.8297 GPRESSAVG: 40498000 -44.861 -1.31004 55.8995 1.28449 14.5042 48.1338 55.2453 46.9323 25.1995 TIMING: 40498000 CPU: 17576.8, 0.00972377/step Wall: 17576.8, 0.00972377/step, 25.6653 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40498000 1948.4693 10381.6060 6871.3038 95.5120 -81472.5543 749.7123 0.0000 0.0000 24270.9342 -37155.0167 308.4382 -61425.9509 -36978.6277 309.4751 27.0629 38.2021 350548.9720 -1.4558 -1.7191 PRESSURE: 40498500 -657.786 -389.939 -55.3132 -389.939 -20.1176 -197.162 -55.3132 -197.162 -391.829 GPRESSURE: 40498500 -587.57 -132.422 -40.1346 -480.305 82.2273 -153.154 -22.0847 9.84416 -463.292 PRESSAVG: 40498500 4.41089 -34.5301 6.1342 -34.5301 39.707 55.7121 6.1342 55.7121 9.67333 GPRESSAVG: 40498500 6.63474 -33.7295 6.72944 -36.5513 39.4657 56.4895 4.88674 54.8442 9.52482 TIMING: 40498500 CPU: 17581.7, 0.00972758/step Wall: 17581.7, 0.00972758/step, 25.6741 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40498500 1913.3487 10309.1654 6839.8110 92.6831 -81030.8269 423.5440 0.0000 0.0000 24415.6740 -37036.6008 310.2776 -61452.2747 -36860.4207 310.3774 -356.5776 -322.8783 351314.4776 17.9304 18.5417 LDB: ============= START OF LOAD BALANCING ============== 17583.9 LDB: ============== END OF LOAD BALANCING =============== 17583.9 LDB: =============== DONE WITH MIGRATION ================ 17583.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17584.3 LDB: Largest compute 2463 load 0.045662 is 13.8% of average load 0.331476 LDB: Average compute 0.012476 is 3.8% of average load 0.331476 LDB: TIME 17584.3 LOAD: AVG 0.331476 MAX 0.356754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17584.3 LOAD: AVG 0.331476 MAX 0.356754 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17584.3 LOAD: AVG 0.331476 MAX 0.350956 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17584.3 LDB: =============== DONE WITH MIGRATION ================ 17584.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40499000 237.465 33.3098 132.538 33.3098 -459.621 105.299 132.538 105.299 -612.159 GPRESSURE: 40499000 89.4168 16.8996 145.012 -136.261 -284.985 142.925 38.2299 34.757 -522.193 PRESSAVG: 40499000 35.4376 5.54162 -23.2328 5.54162 -28.4286 -28.5101 -23.2328 -28.5101 -0.636178 GPRESSAVG: 40499000 34.0175 2.77676 -23.7568 7.01966 -27.4456 -28.6099 -25.4234 -28.991 -0.480021 TIMING: 40499000 CPU: 17586.6, 0.00977003/step Wall: 17586.6, 0.00977003/step, 25.7847 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40499000 1916.3379 10356.4470 6878.4832 85.2564 -81021.1385 480.7845 0.0000 0.0000 24186.9354 -37116.8940 307.3707 -61303.8294 -36935.9583 310.0682 -278.1048 -239.2538 351270.0558 2.1242 2.0306 PRESSURE: 40499500 55.7091 162.415 -62.6919 162.415 -17.2492 271.775 -62.6919 271.775 882.501 GPRESSURE: 40499500 54.6838 124.597 -113.774 135.697 142.524 149.242 15.2375 28.3429 781.915 PRESSAVG: 40499500 24.8305 -73.2647 -32.1808 -73.2647 -29.342 -13.3743 -32.1808 -13.3743 -2.74572 GPRESSAVG: 40499500 27.0879 -71.975 -31.375 -74.1681 -31.0191 -14.3037 -32.3289 -12.2534 -1.27031 TIMING: 40499500 CPU: 17591.4, 0.00969676/step Wall: 17591.4, 0.00969676/step, 25.59 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40499500 1874.5648 10571.1885 6881.9608 97.4068 -81156.3931 584.8682 0.0000 0.0000 24602.7113 -36543.6928 312.6545 -61146.4041 -36358.5546 310.5102 306.9869 326.3741 352225.3461 -2.4191 -1.7338 PRESSURE: 40500000 226.919 -231.371 -33.4863 -231.371 105.821 212.431 -33.4863 212.431 -279.693 GPRESSURE: 40500000 153.98 -364.923 -207.853 -248.9 165.733 306.83 175.404 198.89 -174.408 PRESSAVG: 40500000 -18.2564 55.1343 24.7471 55.1343 -9.06788 23.1865 24.7471 23.1865 5.8968 GPRESSAVG: 40500000 -16.8177 55.2618 23.0368 53.993 -9.3603 22.811 25.0201 21.4817 5.28693 TIMING: 40500000 CPU: 17596.3, 0.00966318/step Wall: 17596.3, 0.00966318/step, 25.5001 hours remaining, 3902.511719 MB of memory 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 1877.0558 10495.9629 6912.2552 94.1187 -81250.8887 531.5714 0.0000 0.0000 24443.5337 -36896.3910 310.6316 -61339.9247 -36721.3733 312.3035 17.6823 48.4349 351288.4797 -7.1425 -6.9637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500000 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 LDB: ============= START OF LOAD BALANCING ============== 17599.4 LDB: ============== END OF LOAD BALANCING =============== 17599.4 LDB: =============== DONE WITH MIGRATION ================ 17599.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17599.8 LDB: Largest compute 2463 load 0.044643 is 13.5% of average load 0.331396 LDB: Average compute 0.012462 is 3.8% of average load 0.331396 LDB: TIME 17599.8 LOAD: AVG 0.331396 MAX 0.355446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17599.8 LOAD: AVG 0.331396 MAX 0.355446 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17599.8 LOAD: AVG 0.331396 MAX 0.350423 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17599.8 LDB: =============== DONE WITH MIGRATION ================ 17599.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40500500 -97.8854 151.778 98.913 151.778 -508.799 -137.77 98.913 -137.77 -474.202 GPRESSURE: 40500500 -175.275 371.216 113.507 118.625 -508.67 -182.508 121.819 17.0319 -405.644 PRESSAVG: 40500500 25.582 -43.4927 76.0698 -43.4927 -31.1465 -49.1844 76.0698 -49.1844 -0.0730901 GPRESSAVG: 40500500 24.7063 -44.9326 77.7681 -41.9852 -31.5535 -50.5976 74.8062 -49.0344 -0.68169 TIMING: 40500500 CPU: 17601.1, 0.00965391/step Wall: 17601.1, 0.00965391/step, 25.4743 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40500500 1974.9123 10496.7132 6891.9565 91.5341 -81256.9661 508.5232 0.0000 0.0000 24477.1305 -36816.1963 311.0586 -61293.3268 -36637.5122 310.7559 -360.2954 -363.1964 351118.6568 -1.8792 -2.5096 PRESSURE: 40501000 80.9118 62.9766 -46.3489 62.9766 -462.628 -33.2778 -46.3489 -33.2778 -254.306 GPRESSURE: 40501000 50.4819 -142.117 -119.978 142.202 -512.581 -137.795 -9.21324 19.4972 -175.579 PRESSAVG: 40501000 18.1659 28.6468 3.14257 28.6468 29.7854 2.64786 3.14257 2.64786 35.0041 GPRESSAVG: 40501000 18.6407 27.9914 3.17311 27.3847 29.8025 2.26639 2.68209 4.6483 33.4217 TIMING: 40501000 CPU: 17605.9, 0.00964117/step Wall: 17605.9, 0.00964117/step, 25.4393 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40501000 1911.9414 10478.8386 6793.6658 93.2258 -81106.6554 432.6161 0.0000 0.0000 24384.8307 -37011.5369 309.8856 -61396.3675 -36834.3695 310.9772 -212.0074 -212.5593 350106.7025 27.6518 27.2883 PRESSURE: 40501500 65.0998 -82.6527 -43.9206 -82.6527 639.05 -225.04 -43.9206 -225.04 320.773 GPRESSURE: 40501500 100.995 -124.217 97.6324 -241.914 673.415 -230.408 -63.0316 -155.502 313.516 PRESSAVG: 40501500 -14.9259 -15.3528 -2.19787 -15.3528 -2.59278 21.1226 -2.19787 21.1226 -17.3096 GPRESSAVG: 40501500 -14.7416 -14.6341 -2.56217 -16.1792 -2.20208 20.8969 -3.9363 22.4979 -18.0303 TIMING: 40501500 CPU: 17610.8, 0.00974945/step Wall: 17610.8, 0.00974945/step, 25.7237 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40501500 1890.0684 10602.0139 6817.7126 84.6763 -81559.5564 735.5475 0.0000 0.0000 24357.9296 -37071.6080 309.5437 -61429.5376 -36891.1162 310.2120 341.6410 362.6417 349405.4522 -11.6094 -11.6580 LDB: ============= START OF LOAD BALANCING ============== 17614.9 LDB: ============== END OF LOAD BALANCING =============== 17614.9 LDB: =============== DONE WITH MIGRATION ================ 17614.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17615.3 LDB: Largest compute 2465 load 0.045496 is 13.7% of average load 0.331077 LDB: Average compute 0.012511 is 3.8% of average load 0.331077 LDB: TIME 17615.3 LOAD: AVG 0.331077 MAX 0.358296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17615.3 LOAD: AVG 0.331077 MAX 0.358296 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17615.3 LOAD: AVG 0.331077 MAX 0.350701 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17615.3 LDB: =============== DONE WITH MIGRATION ================ 17615.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40502000 -41.5847 -205.063 172.458 -205.063 -398.179 65.404 172.458 65.404 -846.668 GPRESSURE: 40502000 -27.221 -210.01 264.51 -302.673 -363.27 -45.9559 19.1944 49.4406 -860.184 PRESSAVG: 40502000 25.8594 8.26691 29.1254 8.26691 8.79629 -74.6638 29.1254 -74.6638 4.89725 GPRESSAVG: 40502000 23.1703 6.18498 29.0291 8.19961 8.63176 -74.8683 28.6855 -77.3799 4.30869 TIMING: 40502000 CPU: 17615.7, 0.00973983/step Wall: 17615.7, 0.00973983/step, 25.6969 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40502000 1912.3067 10612.0885 6883.0682 100.2598 -81254.3238 490.1250 0.0000 0.0000 24327.4855 -36928.9900 309.1569 -61256.4755 -36750.3969 310.6577 -428.8105 -416.8914 350243.0972 13.1843 12.0369 PRESSURE: 40502500 -4.64225 147.122 19.0747 147.122 -557.948 -102.728 19.0747 -102.728 218.573 GPRESSURE: 40502500 8.75408 110.082 -49.3259 59.0405 -456.013 -131.866 -35.238 128.454 91.3559 PRESSAVG: 40502500 -49.8683 -20.3702 16.4431 -20.3702 38.1113 19.8981 16.4431 19.8981 10.4274 GPRESSAVG: 40502500 -50.3572 -20.9267 16.2188 -19.3689 36.9696 20.5822 17.978 19.4338 10.969 TIMING: 40502500 CPU: 17620.5, 0.00973866/step Wall: 17620.5, 0.00973866/step, 25.6925 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40502500 1860.0715 10522.4138 6878.5206 98.1408 -81210.5262 536.4412 0.0000 0.0000 24432.2523 -36882.6860 310.4882 -61314.9383 -36706.5144 311.7660 -114.6724 -118.6343 350282.1512 -0.4432 -0.8062 PRESSURE: 40503000 -419.577 -211.105 -103.948 -211.105 -199.656 73.2639 -103.948 73.2639 -335.064 GPRESSURE: 40503000 -375.116 -85.0064 52.0543 54.5036 -166.604 133.237 -130.458 31.2919 -370.615 PRESSAVG: 40503000 22.3815 44.9788 -0.193752 44.9788 -26.7049 -2.93601 -0.193752 -2.93601 -1.25066 GPRESSAVG: 40503000 20.9033 47.0035 -0.419483 43.8647 -25.0106 -4.00725 0.565695 -4.1301 -2.28997 TIMING: 40503000 CPU: 17625.4, 0.00969565/step Wall: 17625.4, 0.00969565/step, 25.5777 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40503000 1895.9197 10548.1597 6867.7040 93.4227 -81349.2932 526.2297 0.0000 0.0000 24400.6634 -37017.1941 310.0868 -61417.8575 -36840.8422 310.7798 -318.0992 -304.1116 351167.4451 -1.8580 -2.1324 LDB: ============= START OF LOAD BALANCING ============== 17630.5 LDB: ============== END OF LOAD BALANCING =============== 17630.5 LDB: =============== DONE WITH MIGRATION ================ 17630.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17630.9 LDB: Largest compute 2465 load 0.044276 is 13.4% of average load 0.330763 LDB: Average compute 0.012468 is 3.8% of average load 0.330763 LDB: TIME 17630.9 LOAD: AVG 0.330763 MAX 0.359412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17630.9 LOAD: AVG 0.330763 MAX 0.359412 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17630.9 LOAD: AVG 0.330763 MAX 0.350371 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17630.9 LDB: =============== DONE WITH MIGRATION ================ 17630.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40503500 -530.635 -138.553 -134.155 -138.553 -696.955 -528.299 -134.155 -528.299 -398.463 GPRESSURE: 40503500 -483.522 42.663 -125.375 -125.111 -647.202 -430.661 -67.6809 -279.316 -467.282 PRESSAVG: 40503500 20.9735 -22.2721 -20.0468 -22.2721 14.3355 -48.6582 -20.0468 -48.6582 -7.18943 GPRESSAVG: 40503500 21.9044 -23.7707 -20.7094 -21.9153 14.331 -49.1771 -19.7105 -49.0334 -6.69631 TIMING: 40503500 CPU: 17630.2, 0.00968764/step Wall: 17630.2, 0.00968764/step, 25.5552 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40503500 1945.9415 10531.4261 6900.3912 87.5272 -81161.6128 460.0026 0.0000 0.0000 24620.7949 -36615.5293 312.8843 -61236.3243 -36428.4210 312.3043 -542.0179 -532.6685 351929.3857 9.3732 9.8464 PRESSURE: 40504000 -232.546 -47.3286 -68.112 -47.3286 -502.68 -60.3814 -68.112 -60.3814 339.637 GPRESSURE: 40504000 -195.161 -32.7649 -31.4079 -125.395 -358.401 -246.326 -117.742 -8.03371 251.768 PRESSAVG: 40504000 28.8828 -50.7249 -62.62 -50.7249 -23.6082 -43.1522 -62.62 -43.1522 -5.6664 GPRESSAVG: 40504000 28.909 -49.586 -61.0886 -52.0794 -23.8424 -43.5389 -61.835 -41.5687 -5.65745 TIMING: 40504000 CPU: 17635.1, 0.00972783/step Wall: 17635.1, 0.00972783/step, 25.6598 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40504000 1916.4883 10349.0149 6860.8041 85.7652 -81600.1761 569.9922 0.0000 0.0000 24633.7285 -37184.3830 313.0486 -61818.1115 -36997.6055 310.7981 -131.8630 -100.5983 350032.8610 -0.1306 -0.1970 PRESSURE: 40504500 -110.772 204.407 -53.7473 204.407 -469.462 -288.313 -53.7473 -288.313 466.446 GPRESSURE: 40504500 99.4456 142.753 -31.0489 214.116 -535.681 -277.025 9.93985 -166.891 409.974 PRESSAVG: 40504500 2.84547 2.07303 15.8438 2.07303 -57.2258 -52.6179 15.8438 -52.6179 22.2081 GPRESSAVG: 40504500 2.90654 0.957349 14.3342 -0.741478 -54.8542 -52.109 14.8005 -54.0348 20.6428 TIMING: 40504500 CPU: 17639.9, 0.00961272/step Wall: 17639.9, 0.00961272/step, 25.3549 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40504500 1905.5320 10548.4544 6862.1186 89.9878 -81313.3628 512.3989 0.0000 0.0000 24432.3572 -36962.5140 310.4896 -61394.8712 -36783.8113 310.7723 -37.9292 -8.7539 349218.4342 -10.7241 -10.4349 LDB: ============= START OF LOAD BALANCING ============== 17646 LDB: ============== END OF LOAD BALANCING =============== 17646 LDB: =============== DONE WITH MIGRATION ================ 17646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17646.4 LDB: Largest compute 2465 load 0.042563 is 12.8% of average load 0.331890 LDB: Average compute 0.012518 is 3.8% of average load 0.331890 LDB: TIME 17646.4 LOAD: AVG 0.33189 MAX 0.358231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17646.4 LOAD: AVG 0.33189 MAX 0.358231 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17646.4 LOAD: AVG 0.33189 MAX 0.350944 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17646.4 LDB: =============== DONE WITH MIGRATION ================ 17646.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40505000 590.134 27.8334 238.869 27.8334 345.694 -60.3487 238.869 -60.3487 60.3972 GPRESSURE: 40505000 546.739 -6.28374 242.253 -100.479 338.654 -116.54 203.215 61.6275 199.526 PRESSAVG: 40505000 33.2035 1.82768 -10.8362 1.82768 -62.8323 -17.7274 -10.8362 -17.7274 25.4468 GPRESSAVG: 40505000 33.2934 2.5122 -10.027 4.23886 -64.1777 -19.0984 -10.3183 -18.7626 25.448 TIMING: 40505000 CPU: 17644.8, 0.00974572/step Wall: 17644.8, 0.00974572/step, 25.7043 hours remaining, 3902.511719 MB of memory 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 1878.0715 10563.5093 6889.2686 93.0926 -81605.0500 709.9944 0.0000 0.0000 24580.8844 -36890.2293 312.3771 -61471.1137 -36709.7557 311.2994 332.0753 361.6396 348938.6793 -1.3940 -1.8121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40505000 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: 40505500 155.486 -161.367 151.446 -161.367 70.0626 100.444 151.446 100.444 -247.626 GPRESSURE: 40505500 177.769 -68.4609 85.7367 -227 39.4722 14.7577 140.022 121.842 -173.732 PRESSAVG: 40505500 34.1679 -34.4507 53.6147 -34.4507 2.65344 -31.2179 53.6147 -31.2179 -24.3617 GPRESSAVG: 40505500 35.7224 -33.5106 53.0197 -33.3019 1.58222 -29.9071 53.8913 -30.2064 -23.1007 TIMING: 40505500 CPU: 17649.6, 0.00971728/step Wall: 17649.6, 0.00971728/step, 25.628 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40505500 1900.8449 10502.9926 6906.0299 101.3953 -81329.6858 509.5964 0.0000 0.0000 24370.4878 -37038.3389 309.7033 -61408.8268 -36859.8431 310.3434 -7.3591 14.5032 350285.0882 4.1532 4.7346 PRESSURE: 40506000 -360.809 -35.7551 -84.5338 -35.7551 -193.949 -383.437 -84.5338 -383.437 -97.8022 GPRESSURE: 40506000 -422.596 -124.269 -94.0669 114.345 -124.108 -267.541 32.7984 -279.939 -33.4666 PRESSAVG: 40506000 -8.30593 -3.82432 26.7603 -3.82432 -8.1404 -21.0878 26.7603 -21.0878 4.64942 GPRESSAVG: 40506000 -9.38221 -5.17314 27.6433 -1.61285 -8.69991 -21.8384 27.3088 -21.6362 4.9701 TIMING: 40506000 CPU: 17654.5, 0.00964785/step Wall: 17654.5, 0.00964785/step, 25.4435 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40506000 1937.0810 10429.4146 6901.6453 91.2342 -81204.9928 417.3833 0.0000 0.0000 24492.7250 -36935.5093 311.2567 -61428.2344 -36751.6093 310.6144 -217.5200 -193.3903 349783.2439 -3.9323 -4.3707 PRESSURE: 40506500 281.614 -42.1455 -64.8929 -42.1455 -320.186 -284.149 -64.8929 -284.149 -330.218 GPRESSURE: 40506500 243.96 100.283 32.0332 34.3648 -264.549 -206.88 -115.382 -104.931 -330.902 PRESSAVG: 40506500 -0.510529 72.9524 45.0719 72.9524 -9.42328 -9.32006 45.0719 -9.32006 4.62201 GPRESSAVG: 40506500 0.402298 72.0503 44.5166 73.1216 -8.86307 -8.83128 45.001 -9.97158 3.98061 TIMING: 40506500 CPU: 17659.2, 0.00957477/step Wall: 17659.2, 0.00957477/step, 25.2495 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40506500 1907.3359 10438.9183 6866.9023 96.5278 -81602.7419 642.4993 0.0000 0.0000 24718.5902 -36931.9681 314.1271 -61650.5583 -36741.4086 311.1694 -122.9300 -117.1640 350185.0034 -1.7706 -1.4934 LDB: ============= START OF LOAD BALANCING ============== 17661.4 LDB: ============== END OF LOAD BALANCING =============== 17661.4 LDB: =============== DONE WITH MIGRATION ================ 17661.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17661.8 LDB: Largest compute 2465 load 0.043812 is 13.3% of average load 0.329831 LDB: Average compute 0.012466 is 3.8% of average load 0.329831 LDB: TIME 17661.8 LOAD: AVG 0.329831 MAX 0.349771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17661.8 LOAD: AVG 0.329831 MAX 0.349771 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17661.8 LOAD: AVG 0.329831 MAX 0.348208 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17661.8 LDB: =============== DONE WITH MIGRATION ================ 17661.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40507000 -74.3719 -121.031 69.5453 -121.031 -120.074 8.07587 69.5453 8.07587 -438.837 GPRESSURE: 40507000 -89.931 -321.484 200.294 84.7126 -66.9704 76.3458 208.237 19.5262 -410.804 PRESSAVG: 40507000 -13.8217 17.913 36.57 17.913 -0.633431 -26.8396 36.57 -26.8396 5.003 GPRESSAVG: 40507000 -15.3645 16.9274 36.5326 19.2429 1.01541 -27.0645 37.629 -27.7992 4.84544 TIMING: 40507000 CPU: 17664.1, 0.00964758/step Wall: 17664.1, 0.00964758/step, 25.4401 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40507000 1921.6736 10495.0103 6899.8059 92.2216 -81171.6135 449.1335 0.0000 0.0000 24207.9501 -37105.8185 307.6378 -61313.7686 -36938.7321 311.0681 -211.0945 -189.2352 351112.7575 -3.1507 -3.1679 PRESSURE: 40507500 122.097 -10.3288 -66.8162 -10.3288 -473.579 -168.456 -66.8162 -168.456 -49.2659 GPRESSURE: 40507500 -3.92755 78.3546 -37.1699 -86.4911 -197.407 -101.229 81.5529 -217.233 -166.838 PRESSAVG: 40507500 12.7032 35.4387 25.4463 35.4387 -9.31391 25.1103 25.4463 25.1103 14.0156 GPRESSAVG: 40507500 13.045 38.1397 24.699 35.6806 -8.63567 25.0638 26.4099 24.604 14.7336 TIMING: 40507500 CPU: 17668.9, 0.00967655/step Wall: 17668.9, 0.00967656/step, 25.5152 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40507500 1931.2744 10483.5467 6854.4110 95.6228 -81201.0222 603.7399 0.0000 0.0000 24465.7551 -36766.6723 310.9140 -61232.4274 -36580.0041 311.3275 -133.5827 -122.7241 351703.6312 5.8016 6.3810 PRESSURE: 40508000 -272.466 -11.5801 -214.051 -11.5801 460.585 202.938 -214.051 202.938 -426.068 GPRESSURE: 40508000 -237.236 47.4397 -307.091 22.9025 372.149 -18.7876 -179.41 200.22 -308.781 PRESSAVG: 40508000 -7.9279 43.0639 -0.861209 43.0639 8.51932 12.6122 -0.861209 12.6122 22.054 GPRESSAVG: 40508000 -7.40062 42.4327 0.71388 43.188 8.38828 11.8118 -2.1251 13.4508 20.0757 TIMING: 40508000 CPU: 17673.8, 0.0096994/step Wall: 17673.8, 0.0096994/step, 25.5741 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40508000 1917.4992 10588.9175 6848.6994 88.7676 -81447.0500 375.0518 0.0000 0.0000 24266.2815 -37361.8329 308.3791 -61628.1144 -37184.6033 311.1490 -79.3163 -57.9561 350557.3520 7.5485 7.0211 LDB: ============= START OF LOAD BALANCING ============== 17676.9 LDB: ============== END OF LOAD BALANCING =============== 17676.9 LDB: =============== DONE WITH MIGRATION ================ 17676.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17677.3 LDB: Largest compute 2464 load 0.043787 is 13.2% of average load 0.330895 LDB: Average compute 0.012523 is 3.8% of average load 0.330895 LDB: TIME 17677.3 LOAD: AVG 0.330895 MAX 0.355818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17677.3 LOAD: AVG 0.330895 MAX 0.355818 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17677.3 LOAD: AVG 0.330895 MAX 0.350535 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17677.3 LDB: =============== DONE WITH MIGRATION ================ 17677.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40508500 275.936 15.6237 -18.2006 15.6237 -107.711 -252.44 -18.2006 -252.44 655.559 GPRESSURE: 40508500 203.584 82.8988 -127.714 41.9279 175.98 -176.166 57.807 -268.971 504.604 PRESSAVG: 40508500 33.8968 -15.9384 -0.164351 -15.9384 -38.2056 -31.7735 -0.164351 -31.7735 20.8122 GPRESSAVG: 40508500 34.2303 -16.2318 -1.08181 -14.7933 -37.6642 -29.6389 -2.95719 -31.5863 20.3414 TIMING: 40508500 CPU: 17678.6, 0.0096772/step Wall: 17678.6, 0.00967719/step, 25.5142 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40508500 1886.0570 10294.7028 6890.2723 98.4858 -81500.2592 645.3454 0.0000 0.0000 24441.5515 -37243.8445 310.6064 -61685.3960 -37063.4242 309.4946 274.5944 294.7226 350216.4200 5.5011 5.6358 PRESSURE: 40509000 61.0233 154.087 -5.38119 154.087 72.1992 -151.717 -5.38119 -151.717 341.374 GPRESSURE: 40509000 233.731 -35.6473 -81.5078 151.863 1.01896 -90.7297 36.0429 -147.868 290.165 PRESSAVG: 40509000 104.613 -6.1205 38.3769 -6.1205 -29.8262 -16.0477 38.3769 -16.0477 2.40738 GPRESSAVG: 40509000 105.58 -5.74889 38.2495 -10.3121 -30.6614 -18.3633 41.4595 -18.3515 3.48634 TIMING: 40509000 CPU: 17683.4, 0.00966563/step Wall: 17683.4, 0.00966563/step, 25.4824 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40509000 1897.7490 10394.2323 6903.7366 96.8831 -81504.4159 525.3005 0.0000 0.0000 24497.7306 -37188.7838 311.3203 -61686.5144 -37001.5665 309.6349 158.1987 174.9716 348474.8533 25.7315 26.1351 PRESSURE: 40509500 359.595 -158.54 75.5995 -158.54 -224.691 -282.165 75.5995 -282.165 -107.57 GPRESSURE: 40509500 289.291 -94.2411 43.3611 -49.4549 -128.152 -299.99 165.538 -381.413 -50.7608 PRESSAVG: 40509500 23.353 -10.5989 76.8523 -10.5989 22.7637 -11.8609 76.8523 -11.8609 4.20554 GPRESSAVG: 40509500 23.111 -10.312 79.2972 -8.35803 22.1458 -10.8483 75.0766 -11.5485 2.74742 TIMING: 40509500 CPU: 17688.3, 0.00967268/step Wall: 17688.3, 0.00967268/step, 25.4996 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40509500 1912.0940 10389.3666 6838.1876 95.6035 -81499.0634 445.8055 0.0000 0.0000 24551.4783 -37266.5278 312.0034 -61818.0061 -37098.0007 309.8873 9.1111 36.7928 349018.4617 16.7741 16.0014 LDB: ============= START OF LOAD BALANCING ============== 17692.4 LDB: ============== END OF LOAD BALANCING =============== 17692.4 LDB: =============== DONE WITH MIGRATION ================ 17692.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17692.8 LDB: Largest compute 2465 load 0.045770 is 13.8% of average load 0.332504 LDB: Average compute 0.012511 is 3.8% of average load 0.332504 LDB: TIME 17692.8 LOAD: AVG 0.332504 MAX 0.358403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17692.8 LOAD: AVG 0.332504 MAX 0.358403 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17692.8 LOAD: AVG 0.332504 MAX 0.35207 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17692.8 LDB: =============== DONE WITH MIGRATION ================ 17692.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40510000 -72.9149 -23.0349 -303.076 -23.0349 244.275 -96.4799 -303.076 -96.4799 209.907 GPRESSURE: 40510000 37.7582 -63.128 -77.2534 -144.901 184.363 -52.3134 -166.555 -159.192 178.949 PRESSAVG: 40510000 31.8665 14.6525 35.0222 14.6525 -31.3314 -14.3058 35.0222 -14.3058 -25.4119 GPRESSAVG: 40510000 31.7012 14.4886 36.2739 13.1547 -30.6391 -14.6226 34.9027 -14.1457 -25.7527 TIMING: 40510000 CPU: 17693.1, 0.00963649/step Wall: 17693.1, 0.00963649/step, 25.4029 hours remaining, 3902.511719 MB of memory 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 1925.3048 10337.8052 6865.4207 87.3617 -81277.3792 391.5112 0.0000 0.0000 24650.1271 -37019.8485 313.2570 -61669.9757 -36852.2049 309.4616 127.0892 133.6902 348844.1751 -8.2923 -8.2302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40510000 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: 40510500 -148.24 107.923 -12.2663 107.923 -0.164844 -111.749 -12.2663 -111.749 -819.483 GPRESSURE: 40510500 -104.937 -3.41953 118.024 304.582 -40.0249 -179.909 -29.9395 -155.086 -771.783 PRESSAVG: 40510500 -29.2838 27.1427 57.7959 27.1427 -47.7764 15.1798 57.7959 15.1798 -33.9977 GPRESSAVG: 40510500 -30.921 27.0678 57.883 28.8438 -45.8947 14.254 56.2509 16.4612 -33.7682 TIMING: 40510500 CPU: 17697.9, 0.00964157/step Wall: 17697.9, 0.00964157/step, 25.4149 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40510500 1930.7339 10527.1133 6865.2509 91.0638 -81351.3588 594.2386 0.0000 0.0000 24286.2035 -37056.7547 308.6322 -61342.9582 -36893.2715 309.6190 -322.6294 -305.5817 351525.4270 -37.0193 -36.8613 PRESSURE: 40511000 -241.389 -144.904 105.581 -144.904 314.336 118.338 105.581 118.338 -206.021 GPRESSURE: 40511000 -227.923 -151.393 -76.4066 -22.9657 264.194 149.861 110.237 165.598 -51.9613 PRESSAVG: 40511000 78.7819 -64.8437 80.3796 -64.8437 -93.7963 -38.6759 80.3796 -38.6759 -29.1745 GPRESSAVG: 40511000 78.7265 -64.3258 80.8912 -65.8509 -94.5463 -37.4591 80.1384 -39.4953 -28.0672 TIMING: 40511000 CPU: 17702.7, 0.00959697/step Wall: 17702.7, 0.00959697/step, 25.296 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40511000 1892.1637 10473.5401 6872.2946 104.0467 -81667.1193 796.5755 0.0000 0.0000 24430.7867 -37097.7119 310.4696 -61528.4987 -36925.7498 309.6857 -44.3581 -5.2301 350217.8960 -14.7297 -14.6290 LDB: ============= START OF LOAD BALANCING ============== 17707.8 LDB: ============== END OF LOAD BALANCING =============== 17707.8 LDB: =============== DONE WITH MIGRATION ================ 17707.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17708.2 LDB: Largest compute 2465 load 0.049346 is 15.0% of average load 0.329748 LDB: Average compute 0.012457 is 3.8% of average load 0.329748 LDB: TIME 17708.2 LOAD: AVG 0.329748 MAX 0.368327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17708.2 LOAD: AVG 0.329748 MAX 0.368327 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17708.2 LOAD: AVG 0.329748 MAX 0.348844 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17708.2 LDB: =============== DONE WITH MIGRATION ================ 17708.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40511500 46.6708 3.22107 -115.844 3.22107 132.207 -263.944 -115.844 -263.944 562.581 GPRESSURE: 40511500 153.459 -68.8999 -149.957 50.0487 177.917 -188.549 38.9379 2.67211 431.868 PRESSAVG: 40511500 61.4802 -37.4186 23.3064 -37.4186 -55.7102 -20.278 23.3064 -20.278 13.3957 GPRESSAVG: 40511500 63.5853 -36.9309 23.6583 -38.1238 -54.6236 -18.2483 24.2469 -19.5407 11.1075 TIMING: 40511500 CPU: 17707.5, 0.00968171/step Wall: 17707.5, 0.00968171/step, 25.518 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40511500 1892.0174 10435.0511 6865.1730 73.1311 -81828.4385 850.8403 0.0000 0.0000 24328.7247 -37383.5009 309.1726 -61712.2256 -37199.4370 309.2002 247.1529 254.4145 350865.7894 6.3886 6.6897 PRESSURE: 40512000 391.482 170.462 13.1571 170.462 97.1959 12.9076 13.1571 12.9076 37.021 GPRESSURE: 40512000 480.498 175.85 -36.3436 232.898 -3.04799 11.2638 -88.3556 -86.5278 64.9796 PRESSAVG: 40512000 119.55 0.103782 0.664327 0.103782 -64.283 -24.4052 0.664327 -24.4052 -26.7136 GPRESSAVG: 40512000 120.841 -2.18836 0.0398503 -1.27704 -63.7636 -27.3496 0.749261 -25.3107 -26.5753 TIMING: 40512000 CPU: 17712.4, 0.00970252/step Wall: 17712.4, 0.00970252/step, 25.5715 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40512000 1853.9420 10441.5872 6869.8228 89.6784 -81392.1917 642.7134 0.0000 0.0000 24290.6434 -37203.8045 308.6887 -61494.4478 -37019.2148 309.6550 175.2328 180.8098 350048.3040 9.5176 10.1672 PRESSURE: 40512500 -287.778 237.635 -174.939 237.635 -248.344 -181.86 -174.939 -181.86 108.882 GPRESSURE: 40512500 -254.315 146.691 -18.0854 190.987 -35.0366 -331.551 -254.474 28.6098 -96.2164 PRESSAVG: 40512500 23.5371 11.6051 -19.0588 11.6051 -69.4348 -10.8489 -19.0588 -10.8489 16.2113 GPRESSAVG: 40512500 23.4915 10.7886 -17.5912 11.5899 -69.8098 -11.0145 -20.9303 -10.5187 17.1399 TIMING: 40512500 CPU: 17717.2, 0.00966774/step Wall: 17717.2, 0.00966774/step, 25.4785 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40512500 1897.0228 10482.7183 6843.9619 107.4509 -81494.7206 617.0306 0.0000 0.0000 24430.4987 -37116.0375 310.4660 -61546.5362 -36934.9152 310.4361 -142.4136 -128.5228 349910.3257 -9.8955 -9.7261 LDB: ============= START OF LOAD BALANCING ============== 17723.3 LDB: ============== END OF LOAD BALANCING =============== 17723.3 LDB: =============== DONE WITH MIGRATION ================ 17723.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17723.7 LDB: Largest compute 408 load 0.041998 is 12.7% of average load 0.330831 LDB: Average compute 0.012526 is 3.8% of average load 0.330831 LDB: TIME 17723.7 LOAD: AVG 0.330831 MAX 0.358161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17723.7 LOAD: AVG 0.330831 MAX 0.358161 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17723.7 LOAD: AVG 0.330831 MAX 0.349349 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17723.7 LDB: =============== DONE WITH MIGRATION ================ 17723.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40513000 48.1276 -110.202 51.3755 -110.202 18.881 -6.53482 51.3755 -6.53482 -598.996 GPRESSURE: 40513000 126.689 52.5522 137.674 -101.699 -20.4066 -19.5595 122.509 -126.772 -526.936 PRESSAVG: 40513000 -34.0077 6.82923 37.7775 6.82923 -17.96 -20.7538 37.7775 -20.7538 1.79594 GPRESSAVG: 40513000 -35.2578 4.66565 36.1821 4.0694 -16.9034 -19.867 39.3653 -23.3198 1.32458 TIMING: 40513000 CPU: 17722.1, 0.0096895/step Wall: 17722.1, 0.0096895/step, 25.5345 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40513000 1934.0928 10490.9911 6913.6338 84.2087 -81383.6534 402.5163 0.0000 0.0000 24310.1180 -37248.0928 308.9361 -61558.2108 -37067.8837 310.1817 -177.3290 -140.2177 348517.6317 -16.7239 -16.9455 PRESSURE: 40513500 -296.105 -76.8924 -340.713 -76.8924 -99.0787 -111.081 -340.713 -111.081 -71.6064 GPRESSURE: 40513500 -239.247 -12.6712 -270.486 -11.7069 -135.812 -52.8995 -443.67 2.51702 -62.8954 PRESSAVG: 40513500 0.0755931 10.5336 -26.4767 10.5336 0.0880608 -51.0149 -26.4767 -51.0149 -5.95833 GPRESSAVG: 40513500 -0.184349 10.7698 -24.7411 10.1447 -0.275937 -51.4273 -28.5897 -51.1096 -7.82354 TIMING: 40513500 CPU: 17726.9, 0.00966088/step Wall: 17726.9, 0.00966088/step, 25.4578 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40513500 1936.1995 10435.9905 6801.8051 99.3114 -81730.3193 683.5935 0.0000 0.0000 24359.1073 -37414.3120 309.5587 -61773.4194 -37230.6356 310.3042 -155.5967 -145.9849 349427.6410 -1.9316 -2.7613 PRESSURE: 40514000 457.037 -103.956 134.459 -103.956 209.757 223.257 134.459 223.257 251.027 GPRESSURE: 40514000 421.826 -157.951 38.5469 140.498 158.174 252.904 232.458 135.017 362.407 PRESSAVG: 40514000 3.07994 -11.585 33.3994 -11.585 18.7017 -4.9047 33.3994 -4.9047 7.56911 GPRESSAVG: 40514000 1.00227 -9.78614 34.3518 -13.411 18.0286 -5.13952 31.8206 -5.97561 7.38188 TIMING: 40514000 CPU: 17731.7, 0.00961953/step Wall: 17731.7, 0.00961953/step, 25.3475 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40514000 1880.2849 10446.2702 6910.5449 94.6600 -81821.2495 752.4778 0.0000 0.0000 24402.5890 -37334.4227 310.1113 -61737.0117 -37149.3043 309.5692 305.9403 314.1359 348311.2126 9.7836 8.8043 PRESSURE: 40514500 -97.6157 -176.369 127.106 -176.369 -188.418 121.492 127.106 121.492 -596.719 GPRESSURE: 40514500 -42.3844 -117.076 307.588 -212.954 -233.714 117.483 -76.7704 223.637 -529.798 PRESSAVG: 40514500 8.07973 8.27232 10.4795 8.27232 -5.61571 20.1245 10.4795 20.1245 -2.58556 GPRESSAVG: 40514500 9.35584 6.40217 10.1159 10.7475 -4.70457 20.7186 10.4978 20.3399 -3.74211 TIMING: 40514500 CPU: 17736.6, 0.00973065/step Wall: 17736.6, 0.00973065/step, 25.6389 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40514500 1939.4684 10381.8365 6852.5571 87.7956 -81473.9139 515.6373 0.0000 0.0000 24246.2746 -37450.3444 308.1248 -61696.6190 -37273.2053 309.8272 -294.2511 -268.6321 349735.9638 -0.0405 0.3031 LDB: ============= START OF LOAD BALANCING ============== 17738.8 LDB: ============== END OF LOAD BALANCING =============== 17738.8 LDB: =============== DONE WITH MIGRATION ================ 17738.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17739.2 LDB: Largest compute 2465 load 0.041577 is 12.6% of average load 0.330227 LDB: Average compute 0.012495 is 3.8% of average load 0.330227 LDB: TIME 17739.2 LOAD: AVG 0.330227 MAX 0.357861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17739.2 LOAD: AVG 0.330227 MAX 0.357861 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17739.2 LOAD: AVG 0.330227 MAX 0.347543 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17739.2 LDB: =============== DONE WITH MIGRATION ================ 17739.2 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 PRESSURE: 40515000 802.904 381.477 -103.566 381.477 408.628 -208.953 -103.566 -208.953 30.6402 GPRESSURE: 40515000 626.037 357.707 -184.365 236.412 558.886 -111.669 -161.692 -270.896 89.4624 PRESSAVG: 40515000 100.775 51.5625 1.83835 51.5625 -42.4298 48.8879 1.83835 48.8879 13.3592 GPRESSAVG: 40515000 99.5323 53.0909 2.07858 52.981 -43.461 50.3893 3.24503 48.1113 14.3171 TIMING: 40515000 CPU: 17741.4, 0.00973758/step Wall: 17741.4, 0.00973758/step, 25.6558 hours remaining, 3902.511719 MB of memory 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 1895.6353 10327.6891 6908.9460 85.1173 -81744.5802 863.9198 0.0000 0.0000 24704.5590 -36958.7137 313.9488 -61663.2727 -36777.1528 309.5334 414.0576 424.7949 349925.9178 23.9014 23.4628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40515000 WRITING VELOCITIES TO RESTART FILE AT STEP 40515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40515500 -889.074 -286.43 110.531 -286.43 -200.294 150.748 110.531 150.748 -416.992 GPRESSURE: 40515500 -627.212 -425.967 88.2195 -198.003 -317.922 235.977 4.25153 -13.3297 -415.896 PRESSAVG: 40515500 21.4114 -6.69922 4.75192 -6.69922 -31.8769 49.1708 4.75192 49.1708 -13.7538 GPRESSAVG: 40515500 22.2 -7.07641 4.44291 -6.23047 -30.7003 48.64 3.55212 50.3672 -12.7795 TIMING: 40515500 CPU: 17746.3, 0.00975389/step Wall: 17746.3, 0.00975389/step, 25.6974 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40515500 1925.0332 10474.4500 6814.5042 92.4146 -81438.6990 654.3501 0.0000 0.0000 24282.3762 -37195.5706 308.5836 -61477.9468 -37027.4558 310.1110 -502.1199 -453.6768 351644.0277 -8.0731 -7.0933 PRESSURE: 40516000 -357.972 20.4046 -113.088 20.4046 -202.216 289.067 -113.088 289.067 -223.543 GPRESSURE: 40516000 -209.593 -36.8835 -58.202 0.907347 -269.881 175.604 -117.513 250.62 -260.68 PRESSAVG: 40516000 82.5551 -44.6016 1.50636 -44.6016 -2.08942 20.9405 1.50636 20.9405 -2.93747 GPRESSAVG: 40516000 83.1532 -44.249 2.11977 -45.2761 -2.932 20.1013 3.84709 22.0312 -2.91177 TIMING: 40516000 CPU: 17751.2, 0.00978606/step Wall: 17751.2, 0.00978606/step, 25.7808 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40516000 1897.9312 10534.9157 6893.6415 89.1272 -81281.3397 511.1886 0.0000 0.0000 24313.3572 -37041.1783 308.9773 -61354.5355 -36870.7383 310.1558 -261.2437 -246.7177 351064.3972 25.8427 25.7698 LDB: ============= START OF LOAD BALANCING ============== 17754.4 LDB: ============== END OF LOAD BALANCING =============== 17754.4 LDB: =============== DONE WITH MIGRATION ================ 17754.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17754.8 LDB: Largest compute 2465 load 0.042619 is 13.0% of average load 0.329042 LDB: Average compute 0.012426 is 3.8% of average load 0.329042 LDB: TIME 17754.8 LOAD: AVG 0.329042 MAX 0.355657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17754.8 LOAD: AVG 0.329042 MAX 0.355657 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17754.8 LOAD: AVG 0.329042 MAX 0.34779 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17754.8 LDB: =============== DONE WITH MIGRATION ================ 17754.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40516500 37.2372 -95.4936 99.1659 -95.4936 -104.279 -0.930488 99.1659 -0.930488 -469.574 GPRESSURE: 40516500 131.831 -286.595 225.354 57.1919 -67.352 -146.559 150.682 158.969 -543.241 PRESSAVG: 40516500 62.4854 -17.7423 48.4041 -17.7423 -48.5703 -4.46135 48.4041 -4.46135 -16.2216 GPRESSAVG: 40516500 63.6777 -18.168 47.3788 -17.5098 -48.0669 -5.10304 48.7007 -4.20414 -16.7508 TIMING: 40516500 CPU: 17756.1, 0.00973801/step Wall: 17756.1, 0.00973801/step, 25.6529 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40516500 1949.2518 10368.1681 6862.8078 89.4859 -81114.2381 496.9396 0.0000 0.0000 24348.4367 -36999.1482 309.4231 -61347.5849 -36818.8870 310.1007 -178.8721 -159.5873 351344.2513 -0.7689 -0.3800 PRESSURE: 40517000 390.456 -86.2169 -148.83 -86.2169 -290.564 -122.538 -148.83 -122.538 -151.809 GPRESSURE: 40517000 362.019 -187.44 -123.49 -75.38 -313.227 -85.2417 -153.378 -70.8543 -72.544 PRESSAVG: 40517000 27.8701 -57.6739 -16.7956 -57.6739 -37.9691 21.4784 -16.7956 21.4784 7.79576 GPRESSAVG: 40517000 28.2493 -57.0081 -16.816 -57.4472 -36.9602 22.3518 -17.9419 18.8549 7.05163 TIMING: 40517000 CPU: 17761, 0.00974184/step Wall: 17761, 0.00974184/step, 25.6616 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40517000 1907.0574 10481.8871 6844.3638 86.1098 -81293.0764 622.8722 0.0000 0.0000 24387.4012 -36963.3848 309.9183 -61350.7860 -36795.4713 310.9059 -17.3059 -7.9172 349932.1085 -0.7678 -0.5531 PRESSURE: 40517500 238.511 306.705 127.648 306.705 175.513 366.15 127.648 366.15 354.958 GPRESSURE: 40517500 359.126 186.901 37.5031 170.556 95.3927 313.089 138.354 200.538 335.739 PRESSAVG: 40517500 -4.78727 -59.4485 -18.459 -59.4485 -4.91193 -3.46247 -18.459 -3.46247 2.14585 GPRESSAVG: 40517500 -4.57482 -57.0774 -19.2491 -59.2707 -5.24874 -4.23108 -17.0224 -4.56254 2.08553 TIMING: 40517500 CPU: 17765.9, 0.0098061/step Wall: 17765.9, 0.00980609/step, 25.8295 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40517500 1878.4055 10409.0668 6879.2805 84.6155 -81273.8959 610.2351 0.0000 0.0000 24249.5134 -37162.7791 308.1660 -61412.2925 -36982.3415 310.2236 256.3273 263.4191 349607.2755 -2.5178 -2.5793 LDB: ============= START OF LOAD BALANCING ============== 17770 LDB: ============== END OF LOAD BALANCING =============== 17770 LDB: =============== DONE WITH MIGRATION ================ 17770 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17770.4 LDB: Largest compute 2463 load 0.045877 is 13.9% of average load 0.330241 LDB: Average compute 0.012478 is 3.8% of average load 0.330241 LDB: TIME 17770.4 LOAD: AVG 0.330241 MAX 0.354512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17770.4 LOAD: AVG 0.330241 MAX 0.354512 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17770.4 LOAD: AVG 0.330241 MAX 0.349264 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17770.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17770.4 PRESSURE: 40518000 -329.838 -294.845 2.94468 -294.845 -703.431 9.42562 2.94468 9.42562 429.045 GPRESSURE: 40518000 -360.593 -246.085 -159.439 -95.8738 -676.892 151.309 74.586 -14.3019 447.68 PRESSAVG: 40518000 26.9546 17.1496 46.4379 17.1496 -39.9392 -11.5135 46.4379 -11.5135 2.25004 GPRESSAVG: 40518000 27.7976 17.5423 46.7222 17.4079 -40.6272 -12.1706 45.047 -10.6637 2.35763 TIMING: 40518000 CPU: 17770.7, 0.00976462/step Wall: 17770.7, 0.00976462/step, 25.7189 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40518000 1959.4116 10387.5444 6866.7209 86.3556 -81438.3203 605.5009 0.0000 0.0000 24656.8981 -36875.8889 313.3431 -61532.7870 -36696.9789 310.5407 -201.4078 -196.6016 350083.0776 -3.5782 -3.4907 PRESSURE: 40518500 160.89 66.4705 95.8577 66.4705 331.867 -231.072 95.8577 -231.072 217.936 GPRESSURE: 40518500 156.093 205.775 38.0287 229.017 404.469 -91.233 49.4923 -253.019 219.345 PRESSAVG: 40518500 -40.4519 72.8363 43.7387 72.8363 22.2004 33.7179 43.7387 33.7179 -25.7526 GPRESSAVG: 40518500 -40.7986 72.9469 44.6604 73.2023 23.7762 33.6283 42.4758 34.4854 -25.4209 TIMING: 40518500 CPU: 17775.6, 0.00975627/step Wall: 17775.6, 0.00975627/step, 25.6956 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40518500 1903.2404 10410.2258 6874.3561 87.9292 -81501.7999 710.0092 0.0000 0.0000 24313.9923 -37202.0470 308.9854 -61516.0393 -37015.6619 309.8269 236.8977 259.9692 351103.2768 -14.6680 -14.1478 PRESSURE: 40519000 -17.2077 26.2108 114.306 26.2108 -899.084 -225.848 114.306 -225.848 -232.967 GPRESSURE: 40519000 -69.3916 -3.35008 271.371 -8.1264 -738.648 -283.58 164.696 -294.654 -257.692 PRESSAVG: 40519000 21.8476 27.3406 5.14755 27.3406 -13.004 29.6228 5.14755 29.6228 19.1533 GPRESSAVG: 40519000 20.118 29.3467 1.79326 24.6178 -13.4174 30.1131 6.24866 29.4512 21.1247 TIMING: 40519000 CPU: 17780.4, 0.00962257/step Wall: 17780.4, 0.00962257/step, 25.3421 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40519000 1922.2385 10363.4279 6896.6104 98.7211 -81299.8106 481.4278 0.0000 0.0000 24435.6866 -37101.6983 310.5319 -61537.3849 -36934.2054 309.8570 -383.0860 -355.2437 351933.4281 9.3323 9.2751 LDB: ============= START OF LOAD BALANCING ============== 17785.5 LDB: ============== END OF LOAD BALANCING =============== 17785.5 LDB: =============== DONE WITH MIGRATION ================ 17785.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17785.9 LDB: Largest compute 78 load 0.043433 is 13.1% of average load 0.331417 LDB: Average compute 0.012463 is 3.8% of average load 0.331417 LDB: TIME 17785.9 LOAD: AVG 0.331417 MAX 0.357215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17785.9 LOAD: AVG 0.331417 MAX 0.357215 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17785.9 LOAD: AVG 0.331417 MAX 0.349661 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17785.9 LDB: =============== DONE WITH MIGRATION ================ 17785.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40519500 -396.211 168.794 146.137 168.794 203.81 -131.709 146.137 -131.709 -506.15 GPRESSURE: 40519500 -235.56 130.7 228.674 86.9083 252.16 -56.9407 151.978 -81.6999 -610.079 PRESSAVG: 40519500 27.9908 -32.911 27.4448 -32.911 -46.1224 -33.0437 27.4448 -33.0437 24.8905 GPRESSAVG: 40519500 27.4551 -29.9812 26.4347 -31.9713 -44.9883 -32.3652 29.2691 -33.835 22.2258 TIMING: 40519500 CPU: 17785.3, 0.0097034/step Wall: 17785.3, 0.0097034/step, 25.5536 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40519500 1888.0189 10410.4286 6915.9299 81.2376 -81248.9237 558.2803 0.0000 0.0000 24359.4524 -37035.5760 309.5631 -61395.0284 -36862.6146 310.5955 -232.8504 -197.8262 350096.7483 2.2530 1.5642 PRESSURE: 40520000 123.594 4.25761 79.5607 4.25761 431.722 82.6552 79.5607 82.6552 -302.358 GPRESSURE: 40520000 39.6362 23.0859 58.2097 73.6579 466.047 -109.289 54.9258 21.3583 -209.29 PRESSAVG: 40520000 42.6657 45.5982 8.2914 45.5982 -45.2835 -43.0014 8.2914 -43.0014 -14.1602 GPRESSAVG: 40520000 41.9575 43.8236 7.81656 45.7151 -47.6502 -43.2243 6.21794 -41.2205 -15.257 TIMING: 40520000 CPU: 17790.1, 0.00966646/step Wall: 17790.1, 0.00966646/step, 25.455 hours remaining, 3902.511719 MB of memory 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 1909.2257 10394.7911 6834.8835 79.5941 -81698.4448 862.4638 0.0000 0.0000 24260.8591 -37356.6276 308.3102 -61617.4867 -37180.4800 309.4870 84.3195 98.7976 349653.5421 -5.5926 -6.9832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40520000 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: 40520500 -81.1442 -281.231 -38.2116 -281.231 -83.1301 -178.582 -38.2116 -178.582 38.157 GPRESSURE: 40520500 -28.0257 -320.697 -176.005 -321.232 -63.6201 -66.1061 -314.612 -307.42 -8.41531 PRESSAVG: 40520500 -1.3439 -0.705653 10.2227 -0.705653 29.8221 12.9775 10.2227 12.9775 12.9026 GPRESSAVG: 40520500 -3.29047 0.135503 10.3319 0.582797 29.4899 12.0009 10.9876 13.1453 13.6898 TIMING: 40520500 CPU: 17795, 0.00975965/step Wall: 17795, 0.00975964/step, 25.699 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40520500 1904.8787 10414.4129 6856.1490 92.5436 -81601.1140 676.7352 0.0000 0.0000 24422.7694 -37233.6252 310.3677 -61656.3946 -37048.1941 309.7435 -42.0391 -33.3537 350961.9387 13.7936 13.2964 LDB: ============= START OF LOAD BALANCING ============== 17801.1 LDB: ============== END OF LOAD BALANCING =============== 17801.1 LDB: =============== DONE WITH MIGRATION ================ 17801.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17801.4 LDB: Largest compute 2528 load 0.042504 is 12.9% of average load 0.329077 LDB: Average compute 0.012422 is 3.8% of average load 0.329077 LDB: TIME 17801.4 LOAD: AVG 0.329077 MAX 0.349398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17801.4 LOAD: AVG 0.329077 MAX 0.349398 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17801.4 LOAD: AVG 0.329077 MAX 0.347281 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17801.4 LDB: =============== DONE WITH MIGRATION ================ 17801.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40521000 -676.675 -194.018 455.038 -194.018 24.5239 96.1592 455.038 96.1592 76.129 GPRESSURE: 40521000 -624.987 -81.7113 314.345 -76.4363 17.4616 121.236 516.637 31.6566 126.03 PRESSAVG: 40521000 55.2573 5.19637 -5.41586 5.19637 -30.6813 14.399 -5.41586 14.399 15.5652 GPRESSAVG: 40521000 54.6578 6.04466 -5.20027 2.31769 -30.4035 15.2074 -5.82602 13.8702 15.5675 TIMING: 40521000 CPU: 17799.8, 0.00969821/step Wall: 17799.8, 0.00969821/step, 25.5359 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40521000 1868.9745 10458.2739 6882.4987 81.1135 -81473.4218 585.6493 0.0000 0.0000 24386.6199 -37210.2921 309.9083 -61596.9119 -37044.0643 310.2696 -192.0074 -160.4985 350656.5901 13.3804 13.2739 PRESSURE: 40521500 -90.0105 -71.5571 -47.8149 -71.5571 219.641 -198.558 -47.8149 -198.558 -454.226 GPRESSURE: 40521500 -31.0118 -89.2382 -178.882 -26.9957 250.258 -89.8457 70.1165 -321.391 -494.651 PRESSAVG: 40521500 3.64152 -6.05052 -39.1184 -6.05052 36.3247 -13.1612 -39.1184 -13.1612 -23.9197 GPRESSAVG: 40521500 3.55886 -5.77653 -39.0487 -7.04975 37.0016 -13.9981 -38.3815 -11.5359 -25.3044 TIMING: 40521500 CPU: 17804.6, 0.00960709/step Wall: 17804.6, 0.00960709/step, 25.2947 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40521500 1936.7366 10469.8814 6863.9986 100.6718 -81272.7553 606.5934 0.0000 0.0000 24434.6652 -36860.2084 310.5189 -61294.8736 -36683.2593 309.9030 -108.1984 -91.8014 352195.7241 5.3488 5.0853 PRESSURE: 40522000 48.524 -99.453 225.324 -99.453 443.938 -37.0038 225.324 -37.0038 97.3645 GPRESSURE: 40522000 222.478 -57.4714 114.147 -142.632 389.969 52.4098 147.443 78.4247 10.169 PRESSAVG: 40522000 -24.7745 -3.63346 37.0232 -3.63346 13.6234 -56.796 37.0232 -56.796 22.8565 GPRESSAVG: 40522000 -23.7166 -0.770743 36.9437 -6.22056 14.0906 -56.6777 38.963 -55.5202 21.6764 TIMING: 40522000 CPU: 17809.5, 0.00966879/step Wall: 17809.5, 0.00966879/step, 25.4558 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40522000 1880.4329 10536.2172 6881.5560 85.1956 -81356.7291 718.1628 0.0000 0.0000 24412.8381 -36842.3265 310.2415 -61255.1646 -36672.6022 310.8379 196.6088 207.5386 352008.6653 3.9018 4.0168 PRESSURE: 40522500 -186.434 85.8407 306.894 85.8407 -223.798 -394.792 306.894 -394.792 -35.9841 GPRESSURE: 40522500 -152.959 72.4608 319.476 195.593 -149.382 -351.337 147.286 -435.843 -92.8397 PRESSAVG: 40522500 5.06851 64.5938 54.7374 64.5938 -52.5609 43.2909 54.7374 43.2909 15.3213 GPRESSAVG: 40522500 4.16942 63.2895 55.9798 66.5119 -52.5935 44.8485 55.0161 42.8059 14.2752 TIMING: 40522500 CPU: 17814.3, 0.00963669/step Wall: 17814.3, 0.00963669/step, 25.3699 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40522500 1931.4909 10416.5045 6859.4563 98.4639 -81127.5306 526.1287 0.0000 0.0000 24346.2041 -36949.2822 309.3947 -61295.4863 -36779.2316 309.6270 -148.7386 -131.7268 352063.5243 -10.7237 -11.3830 LDB: ============= START OF LOAD BALANCING ============== 17816.5 LDB: ============== END OF LOAD BALANCING =============== 17816.5 LDB: =============== DONE WITH MIGRATION ================ 17816.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17816.9 LDB: Largest compute 2464 load 0.040381 is 12.2% of average load 0.331217 LDB: Average compute 0.012397 is 3.7% of average load 0.331217 LDB: TIME 17816.9 LOAD: AVG 0.331217 MAX 0.359113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17816.9 LOAD: AVG 0.331217 MAX 0.359113 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17816.9 LOAD: AVG 0.331217 MAX 0.35035 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17816.9 LDB: =============== DONE WITH MIGRATION ================ 17816.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40523000 717.264 138.136 193.205 138.136 329.125 -27.7882 193.205 -27.7882 -128.996 GPRESSURE: 40523000 821.897 100.926 170.92 175.773 248.827 -68.4442 411.334 89.0835 -121.72 PRESSAVG: 40523000 17.1097 30.3008 -0.220671 30.3008 -31.2588 19.2297 -0.220671 19.2297 26.4279 GPRESSAVG: 40523000 16.0475 34.3767 -0.635158 31.3448 -31.9594 17.5918 2.33329 19.9873 28.4507 TIMING: 40523000 CPU: 17819.2, 0.00971223/step Wall: 17819.2, 0.00971223/step, 25.5674 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40523000 1871.4912 10354.7712 6862.9783 92.1531 -81443.7923 864.1580 0.0000 0.0000 24356.0953 -37042.1451 309.5204 -61398.2404 -36867.5046 310.4984 305.7978 316.3349 351580.0232 4.0929 4.1796 PRESSURE: 40523500 128.296 93.697 -62.2239 93.697 -225.802 82.594 -62.2239 82.594 112.306 GPRESSURE: 40523500 127.298 17.6858 -176.13 141.237 -28.1828 106.465 112.902 47.131 29.7116 PRESSAVG: 40523500 20.0073 46.8257 78.0392 46.8257 -42.7599 26.2005 78.0392 26.2005 5.87209 GPRESSAVG: 40523500 20.7899 44.9516 78.6933 49.0943 -41.857 27.0055 76.4465 25.4574 5.7411 TIMING: 40523500 CPU: 17824, 0.00964784/step Wall: 17824, 0.00964784/step, 25.3966 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40523500 1920.7232 10495.6256 6855.6063 78.2246 -81049.1589 429.0156 0.0000 0.0000 24312.3101 -36957.6534 308.9640 -61269.9635 -36787.0922 309.8205 4.9335 42.9423 351885.8963 -5.6268 -5.1087 PRESSURE: 40524000 -271.411 71.5869 107.819 71.5869 230.204 116.101 107.819 116.101 -418.924 GPRESSURE: 40524000 -151.415 326.379 47.7123 221.265 206.78 268.334 -21.9993 262.393 -401.342 PRESSAVG: 40524000 -19.3567 39.1004 19.049 39.1004 4.12769 48.397 19.049 48.397 0.351652 GPRESSAVG: 40524000 -19.0914 39.2031 20.4234 40.1063 2.08747 47.5617 19.5823 49.1116 0.808641 TIMING: 40524000 CPU: 17828.8, 0.00965392/step Wall: 17828.8, 0.00965392/step, 25.4113 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40524000 1909.6199 10433.6926 6918.7276 89.3083 -81314.7573 527.0192 0.0000 0.0000 24467.2857 -36969.1040 310.9335 -61436.3897 -36791.4952 310.6659 -153.3772 -115.3259 350548.5515 -4.9591 -5.3984 LDB: ============= START OF LOAD BALANCING ============== 17832 LDB: ============== END OF LOAD BALANCING =============== 17832 LDB: =============== DONE WITH MIGRATION ================ 17832 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17832.4 LDB: Largest compute 78 load 0.039959 is 12.1% of average load 0.330238 LDB: Average compute 0.012464 is 3.8% of average load 0.330238 LDB: TIME 17832.4 LOAD: AVG 0.330238 MAX 0.362749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17832.4 LOAD: AVG 0.330238 MAX 0.362749 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17832.4 LOAD: AVG 0.330238 MAX 0.349585 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17832.4 LDB: =============== DONE WITH MIGRATION ================ 17832.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40524500 -646.028 -197.54 74.6207 -197.54 -726.267 73.8292 74.6207 73.8292 -199.279 GPRESSURE: 40524500 -563.249 -185.392 73.7599 -63.3241 -617.901 157.592 78.9861 -78.0141 -305.746 PRESSAVG: 40524500 -7.89791 44.7366 30.247 44.7366 -8.76954 -0.117644 30.247 -0.117644 20.4513 GPRESSAVG: 40524500 -9.27901 44.9574 31.9162 45.3154 -10.4345 -0.434816 29.9891 -1.20007 20.983 TIMING: 40524500 CPU: 17833.6, 0.00967735/step Wall: 17833.6, 0.00967735/step, 25.4716 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40524500 1912.5757 10334.5888 6865.3526 98.5061 -81141.9098 595.3827 0.0000 0.0000 24219.2988 -37116.2050 307.7820 -61335.5038 -36933.4637 310.3196 -523.8583 -495.6318 351071.4703 1.2613 0.4232 WRITING COORDINATES TO DCD FILE AT STEP 40525000 WRITING COORDINATES TO RESTART FILE AT STEP 40525000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40525000 -511.221 177.917 -114.7 177.917 130.945 45.7857 -114.7 45.7857 -17.301 GPRESSURE: 40525000 -201.505 118.852 -112.26 106.164 1.20626 88.7252 -118.235 -70.7221 -109.488 PRESSAVG: 40525000 28.0816 43.1889 8.17565 43.1889 6.37222 -3.96621 8.17565 -3.96621 4.91638 GPRESSAVG: 40525000 27.3748 42.1063 7.54717 42.5692 6.21752 -3.3821 8.054 -4.26083 5.20718 TIMING: 40525000 CPU: 17838.5, 0.00966577/step Wall: 17838.5, 0.00966577/step, 25.4398 hours remaining, 3902.511719 MB of memory 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 1898.0051 10407.4623 6905.2605 97.8282 -81408.4586 548.7755 0.0000 0.0000 24478.2718 -37072.8552 311.0731 -61551.1270 -36890.4714 309.8144 -132.5256 -103.2624 350278.5012 13.1234 12.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40525000 WRITING VELOCITIES TO RESTART FILE AT STEP 40525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40525500 -792.843 -144.533 46.1028 -144.533 -478.305 -0.581727 46.1028 -0.581727 -87.9011 GPRESSURE: 40525500 -752.916 -122.607 100.208 -101.307 -456.435 103.283 46.5219 57.7036 -136.881 PRESSAVG: 40525500 21.9096 49.0429 73.8562 49.0429 28.3548 3.2893 73.8562 3.2893 -8.40055 GPRESSAVG: 40525500 22.0801 49.7934 73.2063 49.6675 29.6253 1.70502 72.1954 4.09806 -7.75087 TIMING: 40525500 CPU: 17843.3, 0.00969216/step Wall: 17843.3, 0.00969216/step, 25.5079 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40525500 1934.2617 10535.1114 6834.8282 92.3167 -80938.8308 325.0838 0.0000 0.0000 24422.1683 -36795.0607 310.3601 -61217.2290 -36617.0088 311.6203 -453.0163 -448.7439 351620.7784 13.9546 14.6515 LDB: ============= START OF LOAD BALANCING ============== 17847.5 LDB: ============== END OF LOAD BALANCING =============== 17847.5 LDB: =============== DONE WITH MIGRATION ================ 17847.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17847.8 LDB: Largest compute 2527 load 0.042664 is 12.9% of average load 0.330280 LDB: Average compute 0.012500 is 3.8% of average load 0.330280 LDB: TIME 17847.8 LOAD: AVG 0.33028 MAX 0.35311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17847.8 LOAD: AVG 0.33028 MAX 0.35311 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17847.8 LOAD: AVG 0.33028 MAX 0.349578 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17847.9 LDB: =============== DONE WITH MIGRATION ================ 17847.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40526000 -522.812 85.124 193.982 85.124 -102.297 -116.978 193.982 -116.978 -335.149 GPRESSURE: 40526000 -280.557 220.304 424.659 206.844 -174.69 -16.6134 198.454 -166.692 -428.554 PRESSAVG: 40526000 0.579124 37.3233 48.0594 37.3233 -45.728 -20.3819 48.0594 -20.3819 -1.63681 GPRESSAVG: 40526000 0.492386 37.6939 46.9128 36.6244 -45.0682 -17.8253 50.7081 -22.4973 -1.20143 TIMING: 40526000 CPU: 17848.2, 0.00978468/step Wall: 17848.2, 0.00978468/step, 25.75 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40526000 1907.3432 10492.1714 6878.0038 75.9608 -81305.5169 476.6258 0.0000 0.0000 24626.8394 -36848.5724 312.9611 -61475.4119 -36660.3364 311.3351 -320.0860 -294.6003 350195.9432 -15.5952 -15.2591 PRESSURE: 40526500 446.32 10.0993 -83.4342 10.0993 398.869 -58.5087 -83.4342 -58.5087 702.588 GPRESSURE: 40526500 443.223 -102.473 -133.561 134.908 449.263 -50.119 -44.254 23.5343 698.069 PRESSAVG: 40526500 -21.766 -16.5148 30.5681 -16.5148 35.9481 9.16419 30.5681 9.16418 13.5665 GPRESSAVG: 40526500 -24.4743 -15.6034 30.2604 -16.1873 35.1639 10.3535 29.2749 9.33474 11.6261 TIMING: 40526500 CPU: 17853.1, 0.00971767/step Wall: 17853.1, 0.00971767/step, 25.5723 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40526500 1867.4561 10496.1815 6915.2284 94.7084 -81584.8433 576.1394 0.0000 0.0000 24594.4745 -37040.6550 312.5498 -61635.1295 -36854.1827 311.2712 515.9252 530.1852 349321.7969 9.2496 7.4386 PRESSURE: 40527000 -236.357 18.104 -287.835 18.104 183.192 -7.28373 -287.835 -7.28373 -237.795 GPRESSURE: 40527000 -347.674 90.6477 -195.603 24.8303 255.14 -62.0379 -354.117 -74.029 -136.779 PRESSAVG: 40527000 -55.784 -22.1142 8.35772 -22.1142 33.6464 1.70488 8.35772 1.70488 7.42809 GPRESSAVG: 40527000 -55.3518 -23.6016 9.35309 -23.2234 32.6821 2.9237 9.22386 0.335192 7.80109 TIMING: 40527000 CPU: 17858, 0.00979282/step Wall: 17858, 0.00979282/step, 25.7687 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40527000 1919.6801 10510.8237 6893.8494 91.3986 -81614.9198 513.3512 0.0000 0.0000 24528.6938 -37157.1231 311.7138 -61685.8169 -36981.5016 310.7362 -96.9866 -76.4379 349640.5436 -4.9032 -4.9562 LDB: ============= START OF LOAD BALANCING ============== 17863.1 LDB: ============== END OF LOAD BALANCING =============== 17863.1 LDB: =============== DONE WITH MIGRATION ================ 17863.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17863.5 LDB: Largest compute 2463 load 0.040240 is 12.1% of average load 0.331690 LDB: Average compute 0.012536 is 3.8% of average load 0.331690 LDB: TIME 17863.5 LOAD: AVG 0.33169 MAX 0.355392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17863.5 LOAD: AVG 0.33169 MAX 0.355392 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17863.5 LOAD: AVG 0.33169 MAX 0.351157 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17863.5 LDB: =============== DONE WITH MIGRATION ================ 17863.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40527500 325.157 396.784 -76.0483 396.784 17.5739 -195.163 -76.0483 -195.163 115.339 GPRESSURE: 40527500 220.724 248.422 -51.1338 243.017 55.6594 -175.542 -29.1363 -168.198 181.829 PRESSAVG: 40527500 -5.40317 46.5164 18.69 46.5164 0.169397 -18.1928 18.69 -18.1928 30.5909 GPRESSAVG: 40527500 -5.11098 47.708 17.6345 47.8839 0.339709 -17.9213 18.4686 -17.1873 30.3435 TIMING: 40527500 CPU: 17862.9, 0.00980748/step Wall: 17862.9, 0.00980748/step, 25.8059 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40527500 1887.2395 10481.5311 6892.6083 81.6299 -81687.7472 768.0868 0.0000 0.0000 24422.5705 -37154.0812 310.3652 -61576.6517 -36965.0323 310.8632 152.6898 152.7373 347587.6507 8.4524 8.5241 PRESSURE: 40528000 -650.471 -78.4296 -279.902 -78.4296 425.731 -138.791 -279.902 -138.791 -38.1275 GPRESSURE: 40528000 -532.679 -74.0693 -300.143 -408.234 405.664 -314.219 -76.2391 5.17318 -116.872 PRESSAVG: 40528000 -0.467598 20.1671 -10.3225 20.1671 2.09997 -26.2349 -10.3225 -26.2349 13.1981 GPRESSAVG: 40528000 -0.373259 20.1406 -8.89649 19.2032 2.77613 -24.8804 -9.10523 -26.0921 13.4887 TIMING: 40528000 CPU: 17867.8, 0.00984739/step Wall: 17867.8, 0.00984739/step, 25.9096 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40528000 1833.7326 10435.5503 6859.6983 86.1757 -81327.1858 408.8651 0.0000 0.0000 24453.2482 -37249.9156 310.7551 -61703.1637 -37072.7259 309.2959 -87.6224 -81.2955 349677.1433 4.9435 5.2972 PRESSURE: 40528500 27.38 95.8426 -430.102 95.8426 198.635 -155.09 -430.102 -155.09 240.333 GPRESSURE: 40528500 66.5963 53.321 -346.845 -6.46763 310.141 -344.613 -293.061 -79.2337 104.095 PRESSAVG: 40528500 41.17 -41.0101 25.8002 -41.0101 1.37254 -104.871 25.8002 -104.871 -23.6613 GPRESSAVG: 40528500 40.0948 -41.7018 26.945 -40.5243 2.01146 -105.254 27.0025 -105.613 -21.5924 TIMING: 40528500 CPU: 17872.7, 0.00970988/step Wall: 17872.7, 0.00970988/step, 25.5464 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40528500 1858.2902 10385.1402 6827.4090 79.5155 -81059.6169 575.2258 0.0000 0.0000 24320.4237 -37013.6125 309.0671 -61334.0362 -36842.1931 310.2275 155.4492 160.2774 349831.3813 6.2937 6.8380 LDB: ============= START OF LOAD BALANCING ============== 17878.7 LDB: ============== END OF LOAD BALANCING =============== 17878.7 LDB: =============== DONE WITH MIGRATION ================ 17878.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17879.1 LDB: Largest compute 2695 load 0.041925 is 12.7% of average load 0.329160 LDB: Average compute 0.012474 is 3.8% of average load 0.329160 LDB: TIME 17879.1 LOAD: AVG 0.32916 MAX 0.35922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17879.1 LOAD: AVG 0.32916 MAX 0.35922 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17879.1 LOAD: AVG 0.32916 MAX 0.348695 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17879.1 LDB: =============== DONE WITH MIGRATION ================ 17879.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40529000 -277.821 103.566 -46.9507 103.566 -114.827 -153.276 -46.9507 -153.276 -292.253 GPRESSURE: 40529000 -257.408 56.3293 60.3566 72.3481 -103.19 -258.155 120.375 -292.154 -224.91 PRESSAVG: 40529000 -37.1298 -15.1841 -38.0767 -15.1841 68.5356 -43.6266 -38.0767 -43.6266 0.408152 GPRESSAVG: 40529000 -37.0151 -12.8458 -38.9518 -15.1338 67.6301 -42.7547 -39.6337 -43.6554 0.991161 TIMING: 40529000 CPU: 17877.5, 0.00972503/step Wall: 17877.5, 0.00972503/step, 25.5849 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40529000 1836.0965 10309.9420 6901.4920 91.7134 -81325.1650 538.9406 0.0000 0.0000 24338.2312 -37308.7492 309.2934 -61646.9804 -37134.8540 310.1507 -228.3004 -195.1694 350176.9727 10.6047 10.5354 PRESSURE: 40529500 -458.217 -280.293 56.187 -280.293 3.99554 90.5232 56.187 90.5232 -490.491 GPRESSURE: 40529500 -317.016 -179.158 -6.66806 -153.335 -90.7253 168.114 110.516 113.962 -534.175 PRESSAVG: 40529500 -67.7696 0.801118 6.64614 0.801118 24.0548 -41.3493 6.64614 -41.3493 -11.1745 GPRESSAVG: 40529500 -68.0187 1.9511 6.81833 -0.660719 24.3713 -41.1099 5.53663 -40.197 -11.9618 TIMING: 40529500 CPU: 17882.3, 0.00965483/step Wall: 17882.3, 0.00965483/step, 25.3989 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40529500 1931.5583 10437.2359 6880.7320 89.8124 -81501.7644 613.2853 0.0000 0.0000 24361.9170 -37187.2235 309.5944 -61549.1404 -37018.6301 310.0407 -314.9039 -313.9718 351248.6687 -18.2964 -18.5364 PRESSURE: 40530000 -105.978 -260.661 20.6217 -260.661 -386.315 8.57425 20.6217 8.57425 -734.53 GPRESSURE: 40530000 -147.615 -285.107 81.7098 -46.037 -322.063 -19.9186 -19.445 115.79 -678.946 PRESSAVG: 40530000 -26.9412 5.82387 -38.6387 5.82387 21.8379 1.10433 -38.6387 1.10433 3.89224 GPRESSAVG: 40530000 -27.2081 5.2632 -40.1853 8.32555 23.4631 1.42828 -40.4537 2.48962 6.37571 TIMING: 40530000 CPU: 17887.2, 0.00964902/step Wall: 17887.2, 0.00964902/step, 25.3823 hours remaining, 3902.511719 MB of memory 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 1885.1913 10392.7366 6923.0303 78.8446 -81354.5235 420.6052 0.0000 0.0000 24421.0592 -37233.0563 310.3460 -61654.1155 -37058.5329 309.9592 -408.9409 -382.8749 350426.3178 -0.4037 0.8769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40530000 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: 40530500 -163.235 -190.528 -84.4164 -190.528 78.7971 -14.3039 -84.4164 -14.3039 291.044 GPRESSURE: 40530500 -92.8964 -184.085 2.17124 -223.128 118.59 76.275 -121.938 106.104 253.394 PRESSAVG: 40530500 -34.2112 -2.9319 21.7685 -2.9319 35.2651 -8.80798 21.7685 -8.80798 14.9839 GPRESSAVG: 40530500 -34.0385 -4.10104 23.3671 -2.01386 33.4671 -7.71585 19.8918 -8.8262 13.8487 TIMING: 40530500 CPU: 17892, 0.00974276/step Wall: 17892, 0.00974276/step, 25.6275 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40530500 1916.6673 10338.9490 6836.5913 95.3567 -81691.8545 695.3699 0.0000 0.0000 24376.4358 -37432.4844 309.7789 -61808.9202 -37252.1532 309.0820 68.8688 93.0290 349729.2057 5.3459 4.4257 LDB: ============= START OF LOAD BALANCING ============== 17894.2 LDB: ============== END OF LOAD BALANCING =============== 17894.2 LDB: =============== DONE WITH MIGRATION ================ 17894.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17894.6 LDB: Largest compute 2648 load 0.042308 is 12.8% of average load 0.330260 LDB: Average compute 0.012454 is 3.8% of average load 0.330260 LDB: TIME 17894.6 LOAD: AVG 0.33026 MAX 0.361807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17894.6 LOAD: AVG 0.33026 MAX 0.361807 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17894.6 LOAD: AVG 0.33026 MAX 0.349568 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17894.6 LDB: =============== DONE WITH MIGRATION ================ 17894.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40531000 153.199 7.59547 -278.618 7.59547 56.7195 -252.416 -278.618 -252.416 418.647 GPRESSURE: 40531000 201.155 -30.1436 -251.173 -73.0802 185.169 -140.183 -261.496 -150.962 398.333 PRESSAVG: 40531000 -29.1643 10.4042 -56.5495 10.4042 -0.713735 37.5161 -56.5495 37.5161 -4.79622 GPRESSAVG: 40531000 -31.8377 8.00681 -57.7434 10.7361 0.989947 36.8141 -55.8962 38.2505 -5.23598 TIMING: 40531000 CPU: 17896.9, 0.00980853/step Wall: 17896.9, 0.00980853/step, 25.7992 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40531000 1930.2563 10333.7360 6816.0461 80.1468 -81501.4007 540.7597 0.0000 0.0000 24446.6592 -37353.7965 310.6713 -61800.4557 -37184.0626 308.3091 209.5220 261.5522 350643.4563 -11.5581 -12.0279 PRESSURE: 40531500 711.697 228.198 179.69 228.198 381.878 29.8999 179.69 29.8999 389.62 GPRESSURE: 40531500 950.438 -11.8467 114.644 280.154 259.712 57.4552 307.515 34.7904 386.388 PRESSAVG: 40531500 47.0561 34.1578 -18.4013 34.1578 -73.7935 32.1397 -18.4013 32.1397 -13.1853 GPRESSAVG: 40531500 48.6028 33.9723 -16.4304 34.9853 -73.4722 33.2087 -20.537 33.6878 -12.5247 TIMING: 40531500 CPU: 17901.8, 0.00963473/step Wall: 17901.8, 0.00963473/step, 25.3407 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40531500 1905.6775 10344.8656 6873.3450 89.1800 -82101.4380 939.8333 0.0000 0.0000 24351.5594 -37596.9771 309.4628 -61948.5365 -37424.5574 308.9298 494.3984 532.1795 348619.0926 -13.3076 -12.4647 PRESSURE: 40532000 503.19 224.263 76.2044 224.263 251.781 -284.393 76.2044 -284.393 276.763 GPRESSURE: 40532000 603.957 86.5914 99.6252 340.316 166.112 -352.311 -7.62467 -168.736 343.205 PRESSAVG: 40532000 11.8509 24.137 -6.48209 24.137 0.193628 -32.9058 -6.48209 -32.9058 23.393 GPRESSAVG: 40532000 12.9872 23.4733 -8.01058 24.2044 2.04943 -33.827 -5.49161 -33.7252 23.5959 TIMING: 40532000 CPU: 17906.6, 0.00969405/step Wall: 17906.6, 0.00969405/step, 25.4953 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40532000 1909.9484 10415.5633 6945.1586 90.3792 -81759.3823 671.1466 0.0000 0.0000 24313.5855 -37413.6007 308.9802 -61727.1862 -37256.2526 308.8626 343.9115 371.0911 348064.6360 11.8125 12.8775 LDB: ============= START OF LOAD BALANCING ============== 17909.8 LDB: ============== END OF LOAD BALANCING =============== 17909.8 LDB: =============== DONE WITH MIGRATION ================ 17909.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17910.2 LDB: Largest compute 2527 load 0.042544 is 12.9% of average load 0.330519 LDB: Average compute 0.012450 is 3.8% of average load 0.330519 LDB: TIME 17910.2 LOAD: AVG 0.330519 MAX 0.363711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17910.2 LOAD: AVG 0.330519 MAX 0.363711 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17910.2 LOAD: AVG 0.330519 MAX 0.349753 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17910.2 LDB: =============== DONE WITH MIGRATION ================ 17910.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40532500 226.581 94.4263 -27.1727 94.4263 -113.176 -214.232 -27.1727 -214.232 544.847 GPRESSURE: 40532500 196.972 159.811 5.69908 83.1196 -41.9487 -152.408 62.4963 -145.427 562.444 PRESSAVG: 40532500 -50.1138 0.967897 -20.0659 0.967897 89.6958 -5.27375 -20.0659 -5.27375 -37.0607 GPRESSAVG: 40532500 -52.6218 2.95067 -20.9852 1.17306 88.9127 -4.70306 -20.5214 -8.19021 -35.9427 TIMING: 40532500 CPU: 17911.5, 0.00978426/step Wall: 17911.5, 0.00978426/step, 25.7312 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40532500 1908.4767 10464.0713 6867.0797 95.4416 -81508.0785 542.6899 0.0000 0.0000 24347.9391 -37282.3803 309.4168 -61630.3194 -37113.7442 309.9004 219.4176 239.1557 349717.5330 0.8404 0.1161 PRESSURE: 40533000 -127.188 -448.771 -271.578 -448.771 -2.44725 254.351 -271.578 254.351 143.158 GPRESSURE: 40533000 20.7693 -390.246 -291.515 -337.853 -163.023 266.866 -245.29 274.822 176.356 PRESSAVG: 40533000 14.5795 18.445 -25.0959 18.445 36.6628 47.7587 -25.0959 47.7587 0.0734723 GPRESSAVG: 40533000 14.6574 16.0587 -24.502 17.8374 35.7719 48.791 -24.3984 47.11 -0.0875121 TIMING: 40533000 CPU: 17916.4, 0.00977215/step Wall: 17916.4, 0.00977215/step, 25.6981 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40533000 1933.2728 10481.7080 6890.2264 78.7703 -81633.8951 560.0046 0.0000 0.0000 24279.0936 -37410.8195 308.5419 -61689.9132 -37236.6229 309.6121 4.5075 11.3677 350530.0096 17.1053 16.7806 PRESSURE: 40533500 117.682 212.201 189.251 212.201 412.945 57.0513 189.251 57.0513 629.223 GPRESSURE: 40533500 191.866 23.8063 165.839 282.24 391.006 71.0292 112.121 13.4391 602.924 PRESSAVG: 40533500 -26.4848 -12.1386 -107.535 -12.1386 35.774 27.5679 -107.535 27.5679 -24.3959 GPRESSAVG: 40533500 -27.0252 -12.4706 -108.316 -13.2746 38.8232 26.7277 -105.516 25.1937 -23.7783 TIMING: 40533500 CPU: 17921.3, 0.00977233/step Wall: 17921.3, 0.00977233/step, 25.6972 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40533500 1859.3788 10432.3765 6866.5774 96.2845 -81716.1593 732.2426 0.0000 0.0000 24393.3190 -37335.9805 309.9935 -61729.2995 -37158.0529 309.5079 386.6166 395.2656 348963.8646 -5.0356 -3.9934 LDB: ============= START OF LOAD BALANCING ============== 17925.4 LDB: ============== END OF LOAD BALANCING =============== 17925.4 LDB: =============== DONE WITH MIGRATION ================ 17925.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17925.8 LDB: Largest compute 2522 load 0.042121 is 12.7% of average load 0.330641 LDB: Average compute 0.012473 is 3.8% of average load 0.330641 LDB: TIME 17925.8 LOAD: AVG 0.330641 MAX 0.355236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17925.8 LOAD: AVG 0.330641 MAX 0.355236 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17925.8 LOAD: AVG 0.330641 MAX 0.350096 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17925.8 LDB: =============== DONE WITH MIGRATION ================ 17925.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40534000 -4.5578 -118.44 143.848 -118.44 106.535 74.537 143.848 74.537 196.993 GPRESSURE: 40534000 98.171 -8.0826 -30.3112 -126.676 137.192 154.684 286.305 19.6396 83.4921 PRESSAVG: 40534000 -46.1214 -4.35442 -23.4234 -4.35442 43.0822 -41.449 -23.4234 -41.449 2.5986 GPRESSAVG: 40534000 -45.7904 -6.45617 -23.5417 -4.28877 42.6079 -42.887 -23.0867 -41.3461 -0.0973749 TIMING: 40534000 CPU: 17926.2, 0.00977018/step Wall: 17926.2, 0.00977017/step, 25.6901 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40534000 1925.6844 10485.3362 6846.2050 75.9917 -81810.6786 729.8834 0.0000 0.0000 24513.1435 -37234.4343 311.5162 -61747.5779 -37051.6149 310.2909 99.6567 106.2850 349425.2801 -0.1469 -1.0933 PRESSURE: 40534500 236.707 133.672 133.96 133.672 88.2409 400.732 133.96 400.732 89.4152 GPRESSURE: 40534500 146.984 152.754 -14.1605 12.2344 199.347 373.013 142.142 341.948 157.762 PRESSAVG: 40534500 6.62995 61.2022 6.06341 61.2022 67.9698 47.9537 6.06341 47.9537 1.17863 GPRESSAVG: 40534500 6.50717 59.9203 5.68339 62.2681 67.8146 46.6331 4.03106 46.8926 0.583619 TIMING: 40534500 CPU: 17931.1, 0.00980569/step Wall: 17931.1, 0.00980569/step, 25.7822 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40534500 1938.4867 10337.2753 6882.0493 93.3169 -81148.3316 394.0376 0.0000 0.0000 24301.1576 -37202.0081 308.8223 -61503.1657 -37026.1292 310.1360 138.1212 168.0309 349951.3718 25.2595 24.9685 PRESSURE: 40535000 -151.231 -133.019 225.641 -133.019 -90.1516 91.4144 225.641 91.4144 115.608 GPRESSURE: 40535000 -94.6206 -86.6808 175.879 -244.708 -73.2044 101.697 135.908 45.1203 165.148 PRESSAVG: 40535000 -12.5618 14.339 0.0581011 14.339 23.4422 50.0384 0.0581011 50.0384 -13.6046 GPRESSAVG: 40535000 -12.5358 15.4633 0.272795 13.2259 21.431 50.2439 2.23395 50.5934 -13.702 TIMING: 40535000 CPU: 17935.9, 0.0097597/step Wall: 17935.9, 0.0097597/step, 25.6599 hours remaining, 3902.511719 MB of memory 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 1863.5619 10206.1674 6851.4223 89.5258 -81204.7349 505.3502 0.0000 0.0000 24500.8758 -37187.8314 311.3603 -61688.7073 -37007.3762 309.6318 -41.9248 -0.8923 351222.3473 -0.9081 -1.6023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40535000 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 LDB: ============= START OF LOAD BALANCING ============== 17941 LDB: ============== END OF LOAD BALANCING =============== 17941 LDB: =============== DONE WITH MIGRATION ================ 17941 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17941.4 LDB: Largest compute 78 load 0.043420 is 13.1% of average load 0.331694 LDB: Average compute 0.012480 is 3.8% of average load 0.331694 LDB: TIME 17941.4 LOAD: AVG 0.331694 MAX 0.359194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17941.4 LOAD: AVG 0.331694 MAX 0.359194 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17941.4 LOAD: AVG 0.331694 MAX 0.351087 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17941.4 LDB: =============== DONE WITH MIGRATION ================ 17941.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40535500 -274.063 -291.38 204.523 -291.38 179.394 -133.871 204.523 -133.871 -225.317 GPRESSURE: 40535500 -191.849 -163.114 249.487 -350.162 178.08 -76.4437 256.584 -148.891 -245.835 PRESSAVG: 40535500 -32.3404 -9.50447 -41.7065 -9.50447 45.4572 20.1108 -41.7065 20.1108 4.12103 GPRESSAVG: 40535500 -33.7298 -9.30864 -40.4591 -7.39199 45.0802 20.9843 -43.0974 17.8073 4.22793 TIMING: 40535500 CPU: 17940.8, 0.00971636/step Wall: 17940.8, 0.00971636/step, 25.5446 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40535500 1953.7798 10452.6989 6916.4556 93.5905 -81163.6128 416.7763 0.0000 0.0000 24235.4013 -37094.9104 307.9866 -61330.3117 -36920.4093 309.5303 -106.6619 -86.5347 350127.6246 5.7459 5.1928 PRESSURE: 40536000 1014.97 170.671 -33.3342 170.671 -37.5437 38.8915 -33.3342 38.8915 129.494 GPRESSURE: 40536000 993.777 215.955 161.344 52.583 33.3697 35.2484 -58.5418 47.2479 98.6396 PRESSAVG: 40536000 -10.5858 -35.3553 10.8491 -35.3553 -1.504 -18.8957 10.8491 -18.8957 27.7183 GPRESSAVG: 40536000 -10.6737 -35.6753 11.0467 -34.7901 -3.0751 -19.4967 12.1622 -16.9142 28.2176 TIMING: 40536000 CPU: 17945.7, 0.00980293/step Wall: 17945.7, 0.00980293/step, 25.7708 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40536000 1870.3962 10467.3716 6844.9192 92.3632 -81402.5408 479.3132 0.0000 0.0000 24462.8100 -37185.3673 310.8766 -61648.1774 -37004.5129 310.7826 368.9722 375.2620 349750.1188 5.2095 4.8229 PRESSURE: 40536500 286.555 442.525 43.1958 442.525 7.51197 1.16077 43.1958 1.16077 400.172 GPRESSURE: 40536500 325.896 378.252 -34.5853 290.944 52.7862 157.826 46.24 -12.6554 376.926 PRESSAVG: 40536500 12.9379 -70.9714 -9.14915 -70.9714 5.85781 4.44671 -9.14915 4.44671 -5.52644 GPRESSAVG: 40536500 12.9872 -70.4091 -9.58326 -69.8347 6.52912 5.3532 -9.64941 6.19936 -6.66733 TIMING: 40536500 CPU: 17950.6, 0.00971758/step Wall: 17950.6, 0.00971758/step, 25.5451 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40536500 1863.9440 10353.1541 6825.1775 102.3619 -81500.9923 564.7053 0.0000 0.0000 24371.5467 -37420.1028 309.7168 -61791.6495 -37236.5624 309.8890 231.4130 251.8694 349360.4232 4.4231 4.2830 LDB: ============= START OF LOAD BALANCING ============== 17956.6 LDB: ============== END OF LOAD BALANCING =============== 17956.6 LDB: =============== DONE WITH MIGRATION ================ 17956.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17957 LDB: Largest compute 2464 load 0.043056 is 13.0% of average load 0.330915 LDB: Average compute 0.012463 is 3.8% of average load 0.330915 LDB: TIME 17957 LOAD: AVG 0.330915 MAX 0.359699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17957 LOAD: AVG 0.330915 MAX 0.359699 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17957 LOAD: AVG 0.330915 MAX 0.350292 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17957 LDB: =============== DONE WITH MIGRATION ================ 17957 Info: useSync: 1 useProxySync: 0 PRESSURE: 40537000 -342.225 48.148 -426.543 48.148 197.297 -57.4135 -426.543 -57.4135 65.1661 GPRESSURE: 40537000 -114.381 -18.119 -392.88 96.5716 111.824 -151.77 -191.644 -18.3839 -28.0062 PRESSAVG: 40537000 -12.0191 28.314 -25.1633 28.314 -4.08781 -30.0924 -25.1633 -30.0924 -0.765928 GPRESSAVG: 40537000 -11.7083 28.959 -24.5818 30.5042 -3.39409 -29.5331 -22.2826 -29.3587 -1.12444 TIMING: 40537000 CPU: 17955.4, 0.00974897/step Wall: 17955.4, 0.00974897/step, 25.6262 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40537000 1947.3538 10457.4785 6850.1966 86.8271 -81230.5312 391.0860 0.0000 0.0000 24330.6737 -37166.9155 309.1974 -61497.5892 -36996.4462 309.2011 -26.5873 -10.1877 350809.0516 -5.6243 -5.4089 PRESSURE: 40537500 -581.074 -136.572 381.346 -136.572 -740.572 79.6239 381.346 79.6239 -570.877 GPRESSURE: 40537500 -571.792 33.342 282.257 -51.3305 -620.834 156.018 497.168 -26.17 -632.567 PRESSAVG: 40537500 -16.3282 11.4415 26.3337 11.4415 20.877 -3.62763 26.3337 -3.62763 -25.2771 GPRESSAVG: 40537500 -16.9004 13.7012 27.5238 9.97466 22.8574 -3.28523 25.5604 -3.45607 -26.1221 TIMING: 40537500 CPU: 17960.3, 0.00975595/step Wall: 17960.3, 0.00975595/step, 25.6432 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40537500 1923.0192 10472.9434 6828.0919 80.4738 -81400.2883 407.2408 0.0000 0.0000 24289.5447 -37398.9746 308.6747 -61688.5193 -37227.1490 309.6076 -630.8409 -608.3978 349974.2391 -6.9095 -6.7217 PRESSURE: 40538000 33.6175 -291.799 203.294 -291.799 74.5373 354.277 203.294 354.277 -572.387 GPRESSURE: 40538000 10.5172 -221.141 237.796 -325.584 -34.9518 475.844 98.8285 407.536 -382.238 PRESSAVG: 40538000 0.991673 15.8256 13.669 15.8256 47.4269 -33.1098 13.669 -33.1098 -1.17463 GPRESSAVG: 40538000 2.48142 15.6116 12.2539 16.2849 48.0349 -32.7974 14.7406 -33.8633 -0.681694 TIMING: 40538000 CPU: 17965.2, 0.00972362/step Wall: 17965.2, 0.00972362/step, 25.5569 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40538000 1949.8210 10400.6088 6869.8867 89.1319 -81292.7209 537.7812 0.0000 0.0000 24360.8202 -37084.6712 309.5805 -61445.4914 -36908.5692 309.5071 -154.7442 -135.5575 350611.4805 15.7480 16.6115 PRESSURE: 40538500 493.398 -35.9204 -265.319 -35.9204 438.89 118.109 -265.319 118.109 481.601 GPRESSURE: 40538500 585.303 56.1936 -76.6311 -182.444 372.795 138.108 -278.014 48.7664 566.724 PRESSAVG: 40538500 -78.7521 59.0817 14.8036 59.0817 36.3059 3.19177 14.8036 3.19177 -37.4929 GPRESSAVG: 40538500 -77.0708 58.6039 16.4103 57.1743 36.9508 0.719914 16.6815 3.61326 -37.349 TIMING: 40538500 CPU: 17970, 0.0097338/step Wall: 17970, 0.0097338/step, 25.5823 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40538500 1950.5428 10375.3049 6870.6039 80.4622 -81533.4995 629.7531 0.0000 0.0000 24544.3852 -37082.4475 311.9132 -61626.8327 -36897.3486 309.9107 471.2965 508.2738 350485.9038 -26.6463 -25.8230 LDB: ============= START OF LOAD BALANCING ============== 17972.2 LDB: ============== END OF LOAD BALANCING =============== 17972.2 LDB: =============== DONE WITH MIGRATION ================ 17972.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17972.6 LDB: Largest compute 100 load 0.044195 is 13.3% of average load 0.331445 LDB: Average compute 0.012468 is 3.8% of average load 0.331445 LDB: TIME 17972.6 LOAD: AVG 0.331445 MAX 0.360737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17972.6 LOAD: AVG 0.331445 MAX 0.360737 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17972.6 LOAD: AVG 0.331445 MAX 0.350555 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17972.6 LDB: =============== DONE WITH MIGRATION ================ 17972.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40539000 -125.929 260.018 -69.0659 260.018 239.307 -232.732 -69.0659 -232.732 247.736 GPRESSURE: 40539000 12.9514 147.854 -80.2193 226.632 298.844 -324.183 -137.199 -421.013 144.84 PRESSAVG: 40539000 -9.52547 36.1533 68.8833 36.1533 31.2601 -12.7803 68.8833 -12.7803 6.65344 GPRESSAVG: 40539000 -8.1613 35.7666 68.6349 36.1081 31.4972 -14.4199 65.8756 -13.9813 6.7241 TIMING: 40539000 CPU: 17974.9, 0.009746/step Wall: 17974.9, 0.009746/step, 25.613 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40539000 1863.1862 10447.2437 6894.9192 84.3901 -81215.2756 500.8793 0.0000 0.0000 24465.5152 -36959.1419 310.9110 -61424.6572 -36767.9037 310.7877 120.3713 152.2118 349787.9987 9.4627 10.0200 PRESSURE: 40539500 506.672 5.13958 -69.8712 5.13958 211.049 115.726 -69.8712 115.726 -19.4955 GPRESSURE: 40539500 361.624 27.5015 -179.073 46.5885 306.765 258.711 -93.8405 16.5345 64.844 PRESSAVG: 40539500 7.32012 -34.9363 24.1904 -34.9363 -34.7469 -8.77749 24.1904 -8.77749 -3.09382 GPRESSAVG: 40539500 7.72575 -35.423 24.7697 -34.2009 -35.8336 -7.67911 23.9798 -6.95865 -2.9049 TIMING: 40539500 CPU: 17979.7, 0.00966692/step Wall: 17979.7, 0.00966692/step, 25.4039 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40539500 1937.9818 10356.6076 6872.4656 87.1379 -81233.0646 567.1722 0.0000 0.0000 24554.7503 -36856.9491 312.0450 -61411.6994 -36670.5340 311.2844 232.7417 244.4108 349581.9597 -10.1735 -10.3376 PRESSURE: 40540000 -12.7249 217.783 246.689 217.783 207.237 187.941 246.689 187.941 199.958 GPRESSURE: 40540000 232.629 327.061 148.703 39.2015 149.69 168.738 272.53 110.602 86.9597 PRESSAVG: 40540000 49.9775 16.0724 -4.59377 16.0724 -32.57 -38.7259 -4.59377 -38.7259 7.33781 GPRESSAVG: 40540000 51.5043 13.9583 -5.97932 15.6525 -31.8451 -39.4673 -3.50612 -39.3619 9.00786 TIMING: 40540000 CPU: 17984.6, 0.00972598/step Wall: 17984.6, 0.00972598/step, 25.5577 hours remaining, 3902.511719 MB of memory 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 1840.3210 10323.2252 6857.6199 89.2337 -81163.9344 389.6445 0.0000 0.0000 24265.7381 -37398.1521 308.3722 -61663.8902 -37220.5559 310.2302 131.4900 156.4262 350263.1992 8.2484 9.5557 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 ============== 17987.8 LDB: ============== END OF LOAD BALANCING =============== 17987.8 LDB: =============== DONE WITH MIGRATION ================ 17987.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17988.2 LDB: Largest compute 77 load 0.045301 is 13.7% of average load 0.329978 LDB: Average compute 0.012449 is 3.8% of average load 0.329978 LDB: TIME 17988.2 LOAD: AVG 0.329978 MAX 0.356699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 17988.2 LOAD: AVG 0.329978 MAX 0.356699 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 17988.2 LOAD: AVG 0.329978 MAX 0.349559 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 17988.2 LDB: =============== DONE WITH MIGRATION ================ 17988.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40540500 -586.302 276.04 74.5404 276.04 -482.153 118.297 74.5404 118.297 28.4724 GPRESSURE: 40540500 -570.525 217.305 186.298 217.788 -387.974 427.36 -31.2996 124.051 -32.7024 PRESSAVG: 40540500 24.1229 48.6201 51.5237 48.6201 -42.7805 70.5914 51.5237 70.5914 2.36059 GPRESSAVG: 40540500 22.2035 48.0466 52.1221 46.4205 -41.5929 72.4551 50.6872 70.9001 1.82454 TIMING: 40540500 CPU: 17989.5, 0.00973297/step Wall: 17989.5, 0.00973297/step, 25.5747 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40540500 1929.3378 10378.2548 6871.7066 105.9191 -81354.5798 376.6368 0.0000 0.0000 24454.5125 -37238.2122 310.7711 -61692.7248 -37061.2489 309.5860 -346.6608 -330.4006 350033.2376 -5.4323 -5.8550 PRESSURE: 40541000 -65.0713 -363.672 138.066 -363.672 -102.313 -251.096 138.066 -251.096 296.512 GPRESSURE: 40541000 -28.5926 -229.075 187.694 -391.609 -136.3 -272.822 294.557 -229.789 354.027 PRESSAVG: 40541000 20.1293 15.2961 -18.6933 15.2961 -25.6291 -60.5508 -18.6933 -60.5508 11.2104 GPRESSAVG: 40541000 20.2491 15.7822 -19.3656 15.4136 -24.7343 -60.5898 -17.5305 -59.1143 10.9974 TIMING: 40541000 CPU: 17994.3, 0.00970471/step Wall: 17994.3, 0.00970471/step, 25.4991 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40541000 1874.7151 10404.4220 6881.5419 93.0134 -81738.9238 592.1828 0.0000 0.0000 24508.0819 -37384.9666 311.4519 -61893.0486 -37203.3171 310.3096 43.0425 63.0448 348659.9762 1.9036 2.1707 PRESSURE: 40541500 468.979 502.26 -96.6733 502.26 176.837 -112.772 -96.6733 -112.772 -379.735 GPRESSURE: 40541500 569.531 629.681 2.53023 497.273 132.976 -113.039 -215.633 -111.043 -363.551 PRESSAVG: 40541500 54.5036 11.0713 -21.3713 11.0713 -28.9331 -34.2329 -21.3713 -34.2329 2.00018 GPRESSAVG: 40541500 54.7139 9.60121 -20.8209 10.7154 -28.1851 -32.6741 -21.339 -35.4001 1.52258 TIMING: 40541500 CPU: 17999.2, 0.00969599/step Wall: 17999.2, 0.00969599/step, 25.4749 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40541500 1912.1093 10409.5407 6833.6274 98.9995 -81441.8901 530.0946 0.0000 0.0000 24380.8063 -37276.7122 309.8345 -61657.5185 -37093.3234 309.3920 88.6938 112.9854 350455.9666 9.1902 9.3505 LDB: ============= START OF LOAD BALANCING ============== 18003.3 LDB: ============== END OF LOAD BALANCING =============== 18003.3 LDB: =============== DONE WITH MIGRATION ================ 18003.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18003.7 LDB: Largest compute 2694 load 0.042430 is 12.8% of average load 0.330502 LDB: Average compute 0.012454 is 3.8% of average load 0.330502 LDB: TIME 18003.7 LOAD: AVG 0.330502 MAX 0.354018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18003.7 LOAD: AVG 0.330502 MAX 0.354018 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18003.7 LOAD: AVG 0.330502 MAX 0.349121 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18003.7 LDB: =============== DONE WITH MIGRATION ================ 18003.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40542000 -320.762 -60.3883 -90.4631 -60.3883 296.359 227.786 -90.4631 227.786 711.215 GPRESSURE: 40542000 -198.062 -95.993 -96.2565 -30.0406 351.63 190.201 -144.536 -24.6169 523.687 PRESSAVG: 40542000 -42.2695 1.24674 24.0047 1.24674 66.7083 57.0204 24.0047 57.0204 -4.48412 GPRESSAVG: 40542000 -43.0556 2.20023 23.6744 1.53585 66.4539 55.498 23.8092 57.7575 -4.27786 TIMING: 40542000 CPU: 18004.1, 0.00975119/step Wall: 18004.1, 0.00975118/step, 25.6185 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40542000 1888.1485 10529.2058 6834.3620 87.3066 -81564.3909 618.8125 0.0000 0.0000 24538.8692 -37067.6863 311.8431 -61606.5555 -36886.6624 309.8872 228.9371 225.7518 349832.1597 6.6516 6.3735 PRESSURE: 40542500 -489.288 281.19 -261.696 281.19 -150.738 300.17 -261.696 300.17 99.9196 GPRESSURE: 40542500 -404.138 245.657 -321.525 311.907 -242.633 386.826 -191.049 277.74 223.766 PRESSAVG: 40542500 24.8424 30.8674 10.9241 30.8674 -79.4941 20.0113 10.9241 20.0113 -4.21317 GPRESSAVG: 40542500 22.5628 30.1965 8.58767 31.3239 -79.2179 21.2638 11.9128 21.7172 -2.40739 TIMING: 40542500 CPU: 18008.9, 0.00969754/step Wall: 18008.9, 0.00969754/step, 25.4763 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40542500 1898.2144 10526.8712 6843.0121 82.6069 -81183.7892 531.1425 0.0000 0.0000 24079.2516 -37222.6904 306.0023 -61301.9420 -37045.7398 310.6547 -180.0356 -141.0015 352596.4482 -19.6216 -19.6875 PRESSURE: 40543000 -210.477 -232.385 237.225 -232.385 -788.012 -13.9473 237.225 -13.9473 -53.4092 GPRESSURE: 40543000 -120.666 43.7032 369.502 -279.467 -822.515 93.7713 235.757 -62.1496 11.3099 PRESSAVG: 40543000 -59.6719 -48.3977 42.111 -48.3977 100.431 -4.68134 42.111 -4.68134 -3.46914 GPRESSAVG: 40543000 -60.2183 -47.1795 43.0331 -49.0863 100.432 -5.86319 42.4991 -5.73616 -3.7163 TIMING: 40543000 CPU: 18013.8, 0.009762/step Wall: 18013.8, 0.009762/step, 25.6442 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40543000 1936.6355 10600.6703 6829.3517 78.8902 -81435.8037 469.6087 0.0000 0.0000 24556.4790 -36964.1683 312.0669 -61520.6473 -36790.0353 309.8262 -350.6329 -310.6236 350215.0512 12.4299 12.1659 LDB: ============= START OF LOAD BALANCING ============== 18018.9 LDB: ============== END OF LOAD BALANCING =============== 18018.9 LDB: =============== DONE WITH MIGRATION ================ 18018.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18019.3 LDB: Largest compute 2528 load 0.044168 is 13.4% of average load 0.328674 LDB: Average compute 0.012401 is 3.8% of average load 0.328674 LDB: TIME 18019.3 LOAD: AVG 0.328674 MAX 0.362618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18019.3 LOAD: AVG 0.328674 MAX 0.362618 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18019.3 LOAD: AVG 0.328674 MAX 0.347538 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18019.3 LDB: =============== DONE WITH MIGRATION ================ 18019.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40543500 -158.935 163.741 -14.7811 163.741 -70.6559 233.235 -14.7811 233.235 329.449 GPRESSURE: 40543500 -92.1951 110.191 -64.5226 90.3088 -64.4208 107.996 -147.027 156.389 281.574 PRESSAVG: 40543500 -2.33427 -4.3088 19.5664 -4.3088 1.43466 0.0246549 19.5664 0.0246548 -4.83891 GPRESSAVG: 40543500 -1.44987 -8.74883 19.9781 -3.52627 1.53745 0.756322 19.526 1.40395 -5.26093 TIMING: 40543500 CPU: 18018.7, 0.0097972/step Wall: 18018.7, 0.00979719/step, 25.7353 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40543500 1899.1354 10374.1845 6912.7703 89.7591 -81590.0069 774.1672 0.0000 0.0000 24450.8075 -37089.1829 310.7240 -61539.9904 -36909.4210 310.7623 33.2860 41.6527 351583.2036 -1.9128 -1.7245 PRESSURE: 40544000 -603.514 134.322 -313.842 134.322 -450.275 242.68 -313.842 242.68 -611.59 GPRESSURE: 40544000 -576.33 74.0804 -360.097 70.3481 -475.081 273.832 -262.377 225.95 -565.003 PRESSAVG: 40544000 -2.98092 53.3479 -31.2489 53.3479 -20.0962 39.2445 -31.2489 39.2445 -32.8254 GPRESSAVG: 40544000 -0.835224 54.6729 -34.0266 53.8513 -21.0817 41.0304 -29.9206 38.4997 -32.5229 TIMING: 40544000 CPU: 18023.5, 0.00965834/step Wall: 18023.5, 0.00965835/step, 25.3693 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40544000 1962.1122 10392.5312 6859.1107 87.8726 -81055.0311 416.1161 0.0000 0.0000 24206.7202 -37130.5681 307.6222 -61337.2884 -36960.1389 309.1958 -555.1263 -538.8048 351684.1765 -18.6342 -18.1466 PRESSURE: 40544500 119.352 76.2386 256.596 76.2386 304.336 472.236 256.596 472.236 85.2535 GPRESSURE: 40544500 165.717 7.97707 205.786 63.9106 301.808 457.828 322.761 362.403 119.2 PRESSAVG: 40544500 -82.7074 -27.4936 34.5898 -27.4936 61.6891 27.0118 34.5898 27.0118 -33.016 GPRESSAVG: 40544500 -82.2688 -27.5298 34.5728 -28.4523 60.5289 26.6723 34.9079 27.1928 -32.638 TIMING: 40544500 CPU: 18028.3, 0.00963684/step Wall: 18028.3, 0.00963684/step, 25.3114 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40544500 1896.5847 10417.7344 6847.9281 102.7532 -81586.4149 681.9309 0.0000 0.0000 24243.0720 -37396.4115 308.0841 -61639.4835 -37224.5846 308.6834 169.6470 195.5748 350429.7305 -18.0114 -18.1259 LDB: ============= START OF LOAD BALANCING ============== 18034.4 LDB: ============== END OF LOAD BALANCING =============== 18034.4 LDB: =============== DONE WITH MIGRATION ================ 18034.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18034.7 LDB: Largest compute 2694 load 0.043795 is 13.2% of average load 0.330716 LDB: Average compute 0.012471 is 3.8% of average load 0.330716 LDB: TIME 18034.7 LOAD: AVG 0.330716 MAX 0.352385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18034.7 LOAD: AVG 0.330716 MAX 0.352385 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18034.7 LOAD: AVG 0.330716 MAX 0.349364 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18034.8 LDB: =============== DONE WITH MIGRATION ================ 18034.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40545000 397.087 313.326 -193.422 313.326 -54.4819 -76.2986 -193.422 -76.2986 315.259 GPRESSURE: 40545000 404.163 110.909 -45.296 363.579 -14.8533 96.1925 -240.335 -147.074 374.146 PRESSAVG: 40545000 -31.679 28.7956 77.0315 28.7956 86.7802 57.3352 77.0315 57.3352 -17.71 GPRESSAVG: 40545000 -32.8749 28.5268 76.9515 27.5299 85.912 58.1631 77.6369 58.5625 -17.3907 TIMING: 40545000 CPU: 18033.2, 0.00965146/step Wall: 18033.2, 0.00965146/step, 25.3485 hours remaining, 3902.511719 MB of memory 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 1926.9650 10397.7486 6862.8676 80.5429 -81221.7805 607.7742 0.0000 0.0000 24208.9536 -37136.9286 307.6505 -61345.8822 -36960.0729 309.8898 219.2880 254.4851 350935.2649 12.4637 11.8821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40545000 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: 40545500 -502.445 201.437 350.776 201.437 229.417 -351.943 350.776 -351.943 -358.477 GPRESSURE: 40545500 -433.887 162.172 539.548 194.294 70.2561 -247.048 242.488 -167.138 -266.135 PRESSAVG: 40545500 -70.7806 -20.4978 0.802112 -20.4978 40.7783 22.4171 0.802112 22.4171 16.7604 GPRESSAVG: 40545500 -70.5236 -20.3718 0.680172 -19.4485 40.7377 21.5545 -0.16445 22.2282 16.3463 TIMING: 40545500 CPU: 18038, 0.00960661/step Wall: 18038, 0.00960661/step, 25.2294 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40545500 1950.0386 10456.4136 6898.7405 79.9117 -81320.7076 431.9149 0.0000 0.0000 24341.9530 -37161.7354 309.3407 -61503.6883 -36979.6052 310.1114 -210.5017 -209.9219 350284.2359 -4.4140 -4.4798 PRESSURE: 40546000 -436.556 -107.443 218.985 -107.443 27.6471 238.401 218.985 238.401 -270.254 GPRESSURE: 40546000 -368.857 125.28 140.537 -38.2057 126.278 153.698 4.32813 287.101 -351.585 PRESSAVG: 40546000 -36.9536 -2.45328 5.13763 -2.45328 45.1888 20.4739 5.13763 20.4739 26.416 GPRESSAVG: 40546000 -36.003 0.0449504 4.52607 -0.601602 43.6035 20.3635 6.24445 21.4128 26.8682 TIMING: 40546000 CPU: 18042.8, 0.00971067/step Wall: 18042.8, 0.00971067/step, 25.5013 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40546000 1972.5389 10453.1985 6843.7908 82.0280 -81342.1767 472.4506 0.0000 0.0000 24309.2589 -37208.9110 308.9252 -61518.1699 -37034.3215 310.1527 -226.3876 -198.0548 350232.5090 11.5504 11.4896 PRESSURE: 40546500 253.577 -137.857 -219.049 -137.857 -16.5556 -106.623 -219.049 -106.623 661.141 GPRESSURE: 40546500 273.869 -262.377 -196.264 -254.078 113.464 122.673 -143.928 -158.984 532.132 PRESSAVG: 40546500 -15.78 9.2701 -15.5684 9.2701 -5.68224 8.26317 -15.5684 8.26317 -1.41557 GPRESSAVG: 40546500 -15.9431 7.73108 -16.3509 9.02661 -4.057 7.75179 -16.2176 8.57378 -0.867179 TIMING: 40546500 CPU: 18047.6, 0.00964355/step Wall: 18047.6, 0.00964355/step, 25.3237 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40546500 1917.3199 10468.1660 6903.5934 69.3796 -81627.8192 758.3764 0.0000 0.0000 24384.3890 -37126.5949 309.8800 -61510.9839 -36943.7512 309.3206 299.3874 306.4881 349079.7399 -7.6259 -6.9557 LDB: ============= START OF LOAD BALANCING ============== 18049.8 LDB: ============== END OF LOAD BALANCING =============== 18049.8 LDB: =============== DONE WITH MIGRATION ================ 18049.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18050.2 LDB: Largest compute 78 load 0.042470 is 12.8% of average load 0.331988 LDB: Average compute 0.012475 is 3.8% of average load 0.331988 LDB: TIME 18050.2 LOAD: AVG 0.331988 MAX 0.354679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18050.2 LOAD: AVG 0.331988 MAX 0.354679 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18050.2 LOAD: AVG 0.331988 MAX 0.351697 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18050.2 LDB: =============== DONE WITH MIGRATION ================ 18050.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40547000 376.876 92.6663 0.204698 92.6663 -148.404 -119.806 0.204698 -119.806 56.8174 GPRESSURE: 40547000 321.293 100.348 64.5529 287.113 -24.4416 -59.3642 -8.85909 -327.049 36.6838 PRESSAVG: 40547000 23.4914 24.4411 82.2277 24.4411 -27.3068 22.6768 82.2277 22.6768 -9.91336 GPRESSAVG: 40547000 24.6949 23.8321 82.5907 26.3861 -25.3251 20.9953 82.8383 22.4461 -9.94252 TIMING: 40547000 CPU: 18052.5, 0.00968166/step Wall: 18052.5, 0.00968166/step, 25.4224 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40547000 1940.4918 10363.2132 6855.2405 82.8028 -81720.6369 764.0500 0.0000 0.0000 24340.4083 -37374.4303 309.3211 -61714.8386 -37201.6223 310.0693 95.0965 111.1783 349089.8731 -4.5763 -3.5242 PRESSURE: 40547500 -176.62 -309.447 -164.114 -309.447 284.86 123.228 -164.114 123.228 177.048 GPRESSURE: 40547500 -180.039 -129.849 -345.054 -444.202 354.33 231.246 -169.573 148.052 243.593 PRESSAVG: 40547500 -70.4552 9.02603 9.60042 9.02603 51.7935 13.3361 9.60042 13.3361 -11.1473 GPRESSAVG: 40547500 -70.1754 9.64174 10.6946 7.04757 52.5324 15.9058 9.18569 13.9459 -13.1208 TIMING: 40547500 CPU: 18057.3, 0.00963351/step Wall: 18057.3, 0.00963351/step, 25.2947 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40547500 1915.5134 10335.3095 6771.5547 90.2552 -81321.6906 527.5783 0.0000 0.0000 24347.3515 -37334.1280 309.4093 -61681.4794 -37167.9281 308.4701 95.0957 139.2947 349942.6447 -9.9363 -10.2546 PRESSURE: 40548000 -341.812 -147.2 117.024 -147.2 11.5927 -24.4774 117.024 -24.4774 533.126 GPRESSURE: 40548000 -343.61 75.952 11.3663 -288.054 -0.42723 -42.4363 -217.565 50.4766 520.108 PRESSAVG: 40548000 6.36726 22.8951 -15.8914 22.8951 -30.9968 -4.85825 -15.8914 -4.85825 0.221331 GPRESSAVG: 40548000 5.06542 22.9766 -15.8017 22.834 -32.2376 -3.63992 -16.8705 -4.96116 0.114957 TIMING: 40548000 CPU: 18062.1, 0.00969467/step Wall: 18062.1, 0.00969467/step, 25.4539 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40548000 1889.3734 10446.5449 6868.9739 82.0951 -81375.9356 607.5680 0.0000 0.0000 24384.3279 -37097.0523 309.8792 -61481.3802 -36916.9400 310.0617 67.6358 58.6904 350313.6833 -8.1361 -9.0191 LDB: ============= START OF LOAD BALANCING ============== 18065.3 LDB: ============== END OF LOAD BALANCING =============== 18065.3 LDB: =============== DONE WITH MIGRATION ================ 18065.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18065.7 LDB: Largest compute 2528 load 0.043658 is 13.2% of average load 0.330125 LDB: Average compute 0.012484 is 3.8% of average load 0.330125 LDB: TIME 18065.7 LOAD: AVG 0.330125 MAX 0.374645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18065.7 LOAD: AVG 0.330125 MAX 0.374645 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18065.7 LOAD: AVG 0.330125 MAX 0.349707 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18065.7 LDB: =============== DONE WITH MIGRATION ================ 18065.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40548500 246.061 217.9 -65.3954 217.9 -85.6776 -279.767 -65.3954 -279.767 -806.607 GPRESSURE: 40548500 163.864 200.351 -100.222 28.5088 -23.573 -211.106 -180.046 -648.823 -704.619 PRESSAVG: 40548500 -25.1533 -36.4194 -17.8111 -36.4194 49.2073 -5.12473 -17.8111 -5.12473 31.9662 GPRESSAVG: 40548500 -25.138 -34.9976 -17.6583 -37.2854 49.2694 -4.16993 -17.2115 -6.92493 32.7577 TIMING: 40548500 CPU: 18067, 0.00971861/step Wall: 18067, 0.00971861/step, 25.5154 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40548500 1947.7379 10472.6440 6812.8433 92.9385 -81164.1765 441.4557 0.0000 0.0000 24169.9446 -37226.6125 307.1548 -61396.5570 -37049.2636 310.2141 -215.4077 -188.1092 350772.0439 18.6734 18.9630 PRESSURE: 40549000 47.8656 81.6886 95.719 81.6886 226.781 -25.9405 95.719 -25.9405 530.594 GPRESSURE: 40549000 12.6599 190.714 121.162 -48.9159 251.297 14.1706 -33.7416 78.9339 620.96 PRESSAVG: 40549000 -2.70128 30.4006 -30.5654 30.4006 2.29647 -81.48 -30.5654 -81.48 -11.7194 GPRESSAVG: 40549000 -2.32487 30.0825 -29.5993 30.222 0.518549 -82.1098 -32.2199 -80.0456 -10.8748 TIMING: 40549000 CPU: 18071.8, 0.00957384/step Wall: 18071.8, 0.00957384/step, 25.134 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40549000 1872.5339 10478.1175 6836.1185 89.4973 -81500.7298 680.6306 0.0000 0.0000 24310.8667 -37232.9654 308.9457 -61543.8320 -37056.5825 310.0034 268.4134 294.9724 350218.6995 -4.0414 -4.2270 PRESSURE: 40549500 334.808 -185.021 197.506 -185.021 280.138 93.6912 197.506 93.6912 526.758 GPRESSURE: 40549500 220.825 -242.344 121.31 -47.8475 545.643 16.5734 171.15 107.862 442.783 PRESSAVG: 40549500 -30.9393 10.4962 -28.5179 10.4962 30.6011 25.5945 -28.5179 25.5945 34.5471 GPRESSAVG: 40549500 -30.2026 10.202 -29.5579 11.3673 31.6606 26.8299 -26.8647 23.5486 34.2011 TIMING: 40549500 CPU: 18076.6, 0.00968898/step Wall: 18076.6, 0.00968898/step, 25.4349 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40549500 1899.3311 10471.4556 6881.6726 89.0847 -81723.5209 753.1566 0.0000 0.0000 24310.1194 -37318.7009 308.9362 -61628.8203 -37146.6424 309.0018 380.5679 403.0840 349215.7494 11.4030 11.8864 LDB: ============= START OF LOAD BALANCING ============== 18080.8 LDB: ============== END OF LOAD BALANCING =============== 18080.8 LDB: =============== DONE WITH MIGRATION ================ 18080.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18081.1 LDB: Largest compute 2528 load 0.043586 is 13.2% of average load 0.330370 LDB: Average compute 0.012494 is 3.8% of average load 0.330370 LDB: TIME 18081.2 LOAD: AVG 0.33037 MAX 0.349539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18081.2 LOAD: AVG 0.33037 MAX 0.349539 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18081.2 LOAD: AVG 0.33037 MAX 0.349539 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18081.2 LDB: =============== DONE WITH MIGRATION ================ 18081.2 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 339 -16.6648 -29.8419 -16.6648 614.598 121.616 -29.8419 121.616 441.802 GPRESSURE: 40550000 366.602 -91.0045 -6.07908 180.803 754.755 64.2992 20.8872 207.168 373.293 PRESSAVG: 40550000 -64.0993 22.8366 8.5249 22.8366 111.557 31.0909 8.5249 31.0909 38.2541 GPRESSAVG: 40550000 -62.7823 22.3689 8.67336 21.3819 111.69 33.1002 8.94754 31.5087 37.1752 TIMING: 40550000 CPU: 18081.5, 0.00977281/step Wall: 18081.5, 0.00977281/step, 25.6536 hours remaining, 3902.511719 MB of memory 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 1915.3672 10446.6957 6816.4033 82.3515 -81618.5901 734.4209 0.0000 0.0000 24517.7934 -37105.5580 311.5753 -61623.3514 -36929.2156 309.8970 465.1332 498.2167 349802.5097 28.5705 28.6941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40550000 PRESSURE: 40550500 -518.163 -250.332 -128.076 -250.332 516.54 49.0747 -128.076 49.0747 -300.527 GPRESSURE: 40550500 -415.119 -178.768 -229.935 -157.169 455.994 109.408 -120.456 -59.6528 -205.3 PRESSAVG: 40550500 2.68937 26.8563 -3.098 26.8563 12.9569 10.9179 -3.098 10.9179 32.5018 GPRESSAVG: 40550500 2.84496 26.0837 -3.4083 27.9155 12.7166 10.4442 -4.44882 12.4193 34.2276 TIMING: 40550500 CPU: 18086.4, 0.00972698/step Wall: 18086.4, 0.00972698/step, 25.532 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40550500 1901.1482 10396.5953 6813.4940 80.2840 -81328.9608 570.0677 0.0000 0.0000 24387.3012 -37180.0705 309.9170 -61567.3716 -37002.5702 310.0166 -100.7168 -54.8087 350139.9412 16.0494 16.5964 PRESSURE: 40551000 -435.883 318.911 89.4791 318.911 -474.462 -40.6043 89.4791 -40.6043 -332.513 GPRESSURE: 40551000 -481.056 275.413 74.1694 249.514 -421.05 -59.0859 -175.379 -1.17016 -267.028 PRESSAVG: 40551000 -44.5286 -18.9858 -68.6703 -18.9858 14.2165 62.6463 -68.6703 62.6463 -14.4802 GPRESSAVG: 40551000 -45.1586 -19.7477 -68.6652 -18.6987 13.6714 61.5405 -68.851 60.9638 -13.562 TIMING: 40551000 CPU: 18091.2, 0.00967407/step Wall: 18091.2, 0.00967407/step, 25.3918 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40551000 1874.1209 10387.2367 6856.4661 85.4402 -81474.7477 597.7070 0.0000 0.0000 24523.3933 -37150.3836 311.6465 -61673.7769 -36968.9241 309.5072 -414.2863 -389.7112 350867.8098 -14.9308 -15.0164 LDB: ============= START OF LOAD BALANCING ============== 18096.3 LDB: ============== END OF LOAD BALANCING =============== 18096.3 LDB: =============== DONE WITH MIGRATION ================ 18096.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18096.7 LDB: Largest compute 2503 load 0.043151 is 13.1% of average load 0.330530 LDB: Average compute 0.012467 is 3.8% of average load 0.330530 LDB: TIME 18096.7 LOAD: AVG 0.33053 MAX 0.358099 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18096.7 LOAD: AVG 0.33053 MAX 0.358099 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18096.7 LOAD: AVG 0.33053 MAX 0.346735 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18096.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18096.7 PRESSURE: 40551500 356.799 -71.2725 158.918 -71.2725 66.4467 -277.233 158.918 -277.233 543.958 GPRESSURE: 40551500 299.959 -64.5396 23.7095 90.329 143.106 -108.577 149.86 -287.84 548.954 PRESSAVG: 40551500 36.4041 -37.9229 -21.4468 -37.9229 -33.06 12.9726 -21.4468 12.9726 15.9071 GPRESSAVG: 40551500 36.9415 -38.2502 -19.9205 -38.5564 -32.5466 13.2812 -21.9297 13.1334 16.7168 TIMING: 40551500 CPU: 18096.1, 0.00973088/step Wall: 18096.1, 0.00973088/step, 25.5395 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40551500 1886.4680 10478.0395 6819.5546 92.9737 -81451.9039 690.9867 0.0000 0.0000 24505.1430 -36978.7384 311.4145 -61483.8815 -36791.5563 309.9314 322.4013 330.6728 349055.5140 6.4171 7.0372 PRESSURE: 40552000 -820.584 -115.976 -32.5884 -115.976 -539.312 132.415 -32.5884 132.415 41.1617 GPRESSURE: 40552000 -718.617 -135.131 30.3882 -159.848 -563.848 96.4175 100.326 54.6532 40.9288 PRESSAVG: 40552000 -6.72241 -24.4175 -6.27584 -24.4175 -25.0656 28.4805 -6.27584 28.4805 15.9853 GPRESSAVG: 40552000 -6.37583 -24.3039 -6.94108 -25.7618 -23.9076 28.5812 -3.93406 28.858 14.1689 TIMING: 40552000 CPU: 18101, 0.00977145/step Wall: 18101, 0.00977145/step, 25.6446 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40552000 1876.6863 10508.7111 6879.6816 90.1204 -81199.4994 547.4862 0.0000 0.0000 24250.3425 -37046.4713 308.1765 -61296.8138 -36867.9867 310.9277 -439.5781 -413.8455 351954.5552 -5.2676 -5.3715 PRESSURE: 40552500 -717.455 189.668 -41.5472 189.668 -678.775 -69.4356 -41.5472 -69.4356 -591.518 GPRESSURE: 40552500 -629.913 76.283 111.548 185.01 -643.905 -116.289 -91.3889 -127.151 -642.885 PRESSAVG: 40552500 -2.73848 -29.9111 12.2093 -29.9111 35.0398 53.0902 12.2093 53.0902 34.6278 GPRESSAVG: 40552500 -2.23811 -30.843 11.7621 -29.4554 33.2992 54.5868 10.7895 52.1886 34.6705 TIMING: 40552500 CPU: 18105.8, 0.00963421/step Wall: 18105.8, 0.00963421/step, 25.2831 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40552500 1942.0625 10474.1082 6876.1903 90.4133 -81206.7876 470.8385 0.0000 0.0000 24440.8297 -36912.3451 310.5972 -61353.1748 -36731.4449 309.8776 -662.5828 -638.9007 351181.9407 22.3097 21.9105 LDB: ============= START OF LOAD BALANCING ============== 18111.9 LDB: ============== END OF LOAD BALANCING =============== 18111.9 LDB: =============== DONE WITH MIGRATION ================ 18111.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18112.3 LDB: Largest compute 2528 load 0.042765 is 12.9% of average load 0.331680 LDB: Average compute 0.012481 is 3.8% of average load 0.331680 LDB: TIME 18112.3 LOAD: AVG 0.33168 MAX 0.357721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18112.3 LOAD: AVG 0.33168 MAX 0.357721 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18112.3 LOAD: AVG 0.33168 MAX 0.351039 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18112.3 LDB: =============== DONE WITH MIGRATION ================ 18112.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40553000 100.15 -306.653 -164.227 -306.653 -145.201 -217.907 -164.227 -217.907 -417.096 GPRESSURE: 40553000 77.0157 -286.499 -37.3126 -295.983 -193.749 -193.659 -296.284 46.4104 -309.547 PRESSAVG: 40553000 -42.5681 -36.4197 -28.384 -36.4197 -25.6533 41.862 -28.384 41.862 -20.9396 GPRESSAVG: 40553000 -43.9716 -34.623 -28.4751 -37.8683 -26.5093 42.0279 -28.7129 41.6952 -19.9752 TIMING: 40553000 CPU: 18110.7, 0.00973244/step Wall: 18110.7, 0.00973244/step, 25.5395 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40553000 1893.6510 10544.4340 6856.0680 95.4770 -81510.2870 593.3275 0.0000 0.0000 24457.1259 -37070.2037 310.8043 -61527.3296 -36883.6708 310.9736 -154.0492 -142.0934 351009.1642 -29.7204 -30.1520 PRESSURE: 40553500 71.5297 -121.776 -131.831 -121.776 444.434 191.359 -131.831 191.359 -184.439 GPRESSURE: 40553500 126.522 -354.848 -233.642 -192.548 353.35 178.885 -140.942 266.859 -6.10158 PRESSAVG: 40553500 -12.2186 -22.8968 -28.3003 -22.8968 7.36283 9.82505 -28.3003 9.82505 12.3352 GPRESSAVG: 40553500 -12.0236 -23.1787 -29.4331 -23.2671 8.08818 10.5094 -27.617 9.37904 12.0741 TIMING: 40553500 CPU: 18115.5, 0.00970169/step Wall: 18115.5, 0.00970169/step, 25.4575 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40553500 1913.4718 10462.0260 6853.9908 100.3113 -81486.0753 674.5957 0.0000 0.0000 24269.9681 -37211.7117 308.4259 -61481.6798 -37036.3279 310.1523 110.5082 157.9233 350360.7233 2.4931 2.7129 PRESSURE: 40554000 23.2376 -351.086 436.531 -351.086 41.6352 272.238 436.531 272.238 -72.7778 GPRESSURE: 40554000 -44.8566 -371.037 400.047 -270.347 103.546 139.55 352.165 172.596 -12.0846 PRESSAVG: 40554000 20.3849 -48.5892 -0.0438155 -48.5892 12.8902 43.252 -0.0438155 43.252 -14.0001 GPRESSAVG: 40554000 21.465 -47.0684 -0.654453 -47.8093 10.5767 44.7063 0.0263027 41.5142 -14.7491 TIMING: 40554000 CPU: 18120.3, 0.00962093/step Wall: 18120.3, 0.00962093/step, 25.2443 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40554000 1886.4374 10522.8800 6891.8250 74.2233 -81010.4842 275.2944 0.0000 0.0000 24109.7170 -37250.1072 306.3894 -61359.8242 -37078.9338 308.9321 -2.6350 15.5351 350528.7531 6.4250 5.7642 PRESSURE: 40554500 -360.739 78.4363 -170.078 78.4363 -272.097 -121.11 -170.078 -121.11 552.3 GPRESSURE: 40554500 -417.134 47.2919 -148.424 -123.328 -155.78 -160.009 -38.905 -139.511 518.132 PRESSAVG: 40554500 -47.9152 6.91965 20.5252 6.91965 79.5324 68.8202 20.5252 68.8202 -18.3829 GPRESSAVG: 40554500 -47.5988 6.62164 19.3343 7.11129 79.8302 68.717 19.5109 68.1159 -19.787 TIMING: 40554500 CPU: 18125.1, 0.00966208/step Wall: 18125.1, 0.00966208/step, 25.3509 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40554500 1906.5966 10412.6784 6895.0780 90.9125 -81469.8278 530.8354 0.0000 0.0000 24448.1250 -37185.6020 310.6900 -61633.7270 -37000.0338 310.0790 -26.8452 -18.2604 348933.4456 4.4114 4.1481 LDB: ============= START OF LOAD BALANCING ============== 18127.3 LDB: ============== END OF LOAD BALANCING =============== 18127.3 LDB: =============== DONE WITH MIGRATION ================ 18127.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18127.7 LDB: Largest compute 100 load 0.041949 is 12.7% of average load 0.330993 LDB: Average compute 0.012487 is 3.8% of average load 0.330993 LDB: TIME 18127.7 LOAD: AVG 0.330993 MAX 0.352645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18127.7 LOAD: AVG 0.330993 MAX 0.352645 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18127.7 LOAD: AVG 0.330993 MAX 0.349677 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18127.7 LDB: =============== DONE WITH MIGRATION ================ 18127.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40555000 WRITING COORDINATES TO RESTART FILE AT STEP 40555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40555000 129.977 30.4112 -150.414 30.4112 8.13332 140.66 -150.414 140.66 491.216 GPRESSURE: 40555000 208.346 39.0959 -270.71 -73.4423 -19.7682 96.387 -175.845 93.3472 460.367 PRESSAVG: 40555000 11.7764 19.9852 1.53705 19.9852 -23.9864 3.12952 1.53705 3.12952 -0.328192 GPRESSAVG: 40555000 11.8438 21.7805 2.11072 16.7078 -25.5472 3.37656 -0.0273608 1.29849 1.06122 TIMING: 40555000 CPU: 18130, 0.00978422/step Wall: 18130, 0.00978423/step, 25.67 hours remaining, 3902.511719 MB of memory 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 1883.9535 10469.4126 6924.0605 100.9910 -81654.9149 484.1579 0.0000 0.0000 24486.4104 -37305.9289 311.1765 -61792.3393 -37126.0411 309.1319 209.7754 216.3148 348486.5922 -4.1794 -4.2141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40555000 WRITING VELOCITIES TO RESTART FILE AT STEP 40555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40555500 -526.019 -206.576 -62.4751 -206.576 -359.446 42.7905 -62.4751 42.7905 -693.567 GPRESSURE: 40555500 -438.846 -76.7954 53.3742 -22.4888 -328.115 51.5329 -142.67 93.2605 -760.446 PRESSAVG: 40555500 -14.1446 18.7373 23.1273 18.7373 -3.6664 -48.7309 23.1273 -48.7309 11.1069 GPRESSAVG: 40555500 -12.5362 21.341 22.9624 21.0497 -2.25192 -47.9497 24.3473 -49.8803 10.6465 TIMING: 40555500 CPU: 18134.9, 0.00978991/step Wall: 18134.9, 0.00978991/step, 25.6836 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40555500 1912.9416 10476.3563 6805.8616 104.7476 -81415.3375 580.0795 0.0000 0.0000 24339.9376 -37195.4134 309.3151 -61535.3510 -37014.3388 309.6551 -526.3440 -509.1355 351944.4847 -2.2347 -1.3805 PRESSURE: 40556000 -399.325 301.39 -100.377 301.39 91.0068 -37.953 -100.377 -37.953 -384.75 GPRESSURE: 40556000 -336.558 280.785 -262.705 375.408 123.273 3.88003 76.5536 48.5503 -408.916 PRESSAVG: 40556000 -67.6572 -51.7712 -45.618 -51.7712 28.6894 21.4038 -45.618 21.4038 -3.53173 GPRESSAVG: 40556000 -68.1061 -51.1717 -45.3899 -52.3733 29.1712 22.8293 -50.1073 21.6539 -2.21331 TIMING: 40556000 CPU: 18139.8, 0.00977898/step Wall: 18139.8, 0.00977898/step, 25.6535 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40556000 1871.7762 10419.2324 6879.1121 98.1061 -81243.1157 542.6266 0.0000 0.0000 24585.1928 -36847.0696 312.4318 -61432.2624 -36671.5871 310.3979 -231.0229 -207.4004 351675.2152 -14.1665 -13.7161 LDB: ============= START OF LOAD BALANCING ============== 18143 LDB: ============== END OF LOAD BALANCING =============== 18143 LDB: =============== DONE WITH MIGRATION ================ 18143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18143.4 LDB: Largest compute 2528 load 0.041240 is 12.5% of average load 0.329891 LDB: Average compute 0.012448 is 3.8% of average load 0.329891 LDB: TIME 18143.4 LOAD: AVG 0.329891 MAX 0.35758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18143.4 LOAD: AVG 0.329891 MAX 0.35758 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18143.4 LOAD: AVG 0.329891 MAX 0.349205 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18143.4 LDB: =============== DONE WITH MIGRATION ================ 18143.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40556500 -204.264 90.94 101.621 90.94 436.014 191.271 101.621 191.271 98.6162 GPRESSURE: 40556500 -98.7028 88.2137 196.653 92.2767 401.038 102.356 138.049 164.123 49.5016 PRESSAVG: 40556500 31.3481 -48.3082 -4.52347 -48.3082 -36.0797 -1.11213 -4.52347 -1.11213 -17.7066 GPRESSAVG: 40556500 28.7374 -47.6578 -5.97449 -46.8365 -35.7908 -1.32223 -0.932455 -1.83692 -18.7505 TIMING: 40556500 CPU: 18144.7, 0.00972812/step Wall: 18144.7, 0.00972812/step, 25.5187 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40556500 1961.6999 10463.3378 6870.3779 87.9093 -81510.3977 742.0017 0.0000 0.0000 24492.1869 -36892.8841 311.2499 -61385.0710 -36717.1947 310.7148 110.1218 117.2788 350449.8132 -7.4794 -8.6013 PRESSURE: 40557000 189.078 -168.186 -219.782 -168.186 -18.3578 -202.203 -219.782 -202.203 508.585 GPRESSURE: 40557000 54.7466 -56.6935 -347.095 -233.513 23.1299 -235.457 -165.803 -232.341 639.574 PRESSAVG: 40557000 -52.1168 -72.4902 -35.1959 -72.4902 31.4496 -0.896201 -35.1959 -0.896201 1.07832 GPRESSAVG: 40557000 -52.1494 -72.9394 -33.7839 -70.9724 30.3449 -1.80348 -35.0916 -1.41352 0.676243 TIMING: 40557000 CPU: 18149.6, 0.00973353/step Wall: 18149.6, 0.00973353/step, 25.5316 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40557000 1884.1316 10450.5168 6886.2653 75.5899 -81559.3575 743.7213 0.0000 0.0000 24311.0440 -37208.0885 308.9479 -61519.1326 -37029.3869 310.4504 226.4349 239.1502 349034.4721 -6.5296 -7.0427 PRESSURE: 40557500 -135.925 -271.763 -25.4026 -271.763 111.662 -22.6425 -25.4026 -22.6425 16.1392 GPRESSURE: 40557500 14.7484 -119.794 -40.909 -194.594 83.4048 -112.47 -202.324 19.568 -36.3957 PRESSAVG: 40557500 -49.0841 -40.3703 -0.0737042 -40.3703 37.1606 -30.4031 -0.0737043 -30.4031 3.86624 GPRESSAVG: 40557500 -48.0449 -40.5682 1.48678 -39.7393 36.3187 -29.7637 -4.05721 -30.3865 4.90352 TIMING: 40557500 CPU: 18154.4, 0.0097313/step Wall: 18154.4, 0.0097313/step, 25.5244 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40557500 1861.1348 10322.8600 6849.2408 81.0092 -81475.2433 659.4927 0.0000 0.0000 24527.8865 -37173.6192 311.7036 -61701.5057 -36995.1867 309.5102 -2.7079 20.5858 350159.1991 -2.6857 -2.2742 LDB: ============= START OF LOAD BALANCING ============== 18158.6 LDB: ============== END OF LOAD BALANCING =============== 18158.6 LDB: =============== DONE WITH MIGRATION ================ 18158.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18159 LDB: Largest compute 2806 load 0.041488 is 12.6% of average load 0.329212 LDB: Average compute 0.012433 is 3.8% of average load 0.329212 LDB: TIME 18159 LOAD: AVG 0.329212 MAX 0.358057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18159 LOAD: AVG 0.329212 MAX 0.358057 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18159 LOAD: AVG 0.329212 MAX 0.348101 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18159 LDB: =============== DONE WITH MIGRATION ================ 18159 Info: useSync: 1 useProxySync: 0 PRESSURE: 40558000 -244.229 89.163 -244.794 89.163 -364.985 -23.3215 -244.794 -23.3215 -32.3947 GPRESSURE: 40558000 -199.896 44.839 -150.66 140.622 -443.974 -44.7233 -259.73 -101.433 98.379 PRESSAVG: 40558000 41.35 -40.7116 35.2207 -40.7116 -29.2675 10.2693 35.2207 10.2693 -37.4689 GPRESSAVG: 40558000 42.0227 -41.7938 35.5486 -42.4247 -28.7077 9.83289 36.226 8.4103 -36.728 TIMING: 40558000 CPU: 18159.3, 0.00977417/step Wall: 18159.3, 0.00977417/step, 25.6355 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40558000 1905.1231 10433.0311 6918.3059 86.3820 -81452.0090 847.4680 0.0000 0.0000 24253.9110 -37007.7878 308.2219 -61261.6988 -36832.2091 309.4691 -213.8694 -181.8302 351751.4818 -8.4621 -7.8044 PRESSURE: 40558500 -27.144 281.074 132.162 281.074 71.3317 -190.49 132.162 -190.49 149.382 GPRESSURE: 40558500 34.3007 60.9601 113.192 201.481 -79.037 -208.816 71.08 -133.086 329.989 PRESSAVG: 40558500 -34.7299 -72.9864 -23.3297 -72.9864 -15.287 -61.0644 -23.3297 -61.0644 -1.20057 GPRESSAVG: 40558500 -35.9268 -73.9207 -24.884 -70.1085 -14.9604 -60.8226 -25.1552 -60.657 -1.22118 TIMING: 40558500 CPU: 18164.1, 0.00967373/step Wall: 18164.1, 0.00967372/step, 25.3707 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40558500 1894.2538 10357.4976 6853.8324 87.8026 -81454.4645 671.5108 0.0000 0.0000 24115.7315 -37473.8358 306.4659 -61589.5673 -37294.1604 308.4448 64.5232 95.0842 350551.1344 -17.0725 -17.3695 PRESSURE: 40559000 -545.139 -37.5441 8.28472 -37.5441 224.419 45.2215 8.28472 45.2215 -196.654 GPRESSURE: 40559000 -450.071 12.0053 -168.741 -118.81 234.793 61.6805 -102.533 -42.6134 -202.595 PRESSAVG: 40559000 -58.7959 -32.9369 -21.8283 -32.9369 15.8623 -36.3734 -21.8283 -36.3734 26.4719 GPRESSAVG: 40559000 -58.4686 -32.4523 -22.5907 -34.4392 16.3078 -34.7857 -21.9236 -34.4275 26.5251 TIMING: 40559000 CPU: 18169, 0.00972059/step Wall: 18169, 0.00972059/step, 25.4923 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40559000 1886.4559 10300.3792 6868.2680 86.4876 -81279.8234 488.3119 0.0000 0.0000 24347.6242 -37302.2966 309.4128 -61649.9209 -37123.6808 307.5804 -172.4579 -139.2911 350361.8981 -5.4872 -5.2119 LDB: ============= START OF LOAD BALANCING ============== 18174.1 LDB: ============== END OF LOAD BALANCING =============== 18174.1 LDB: =============== DONE WITH MIGRATION ================ 18174.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18174.5 LDB: Largest compute 2528 load 0.046070 is 13.9% of average load 0.331827 LDB: Average compute 0.012524 is 3.8% of average load 0.331827 LDB: TIME 18174.5 LOAD: AVG 0.331827 MAX 0.359578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18174.5 LOAD: AVG 0.331827 MAX 0.359578 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18174.5 LOAD: AVG 0.331827 MAX 0.351264 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18174.5 LDB: =============== DONE WITH MIGRATION ================ 18174.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40559500 -572.993 175.444 -67.5204 175.444 -584.057 -217.22 -67.5204 -217.22 -460.519 GPRESSURE: 40559500 -635.572 39.9277 20.4848 139.094 -542.006 -60.3399 -4.20281 -11.5391 -327.654 PRESSAVG: 40559500 35.6376 -9.98035 -21.8902 -9.98035 -12.7271 -8.74283 -21.8902 -8.74283 70.8975 GPRESSAVG: 40559500 34.6449 -12.3498 -20.8703 -10.3596 -12.6087 -9.17639 -23.3617 -6.56298 72.8866 TIMING: 40559500 CPU: 18173.9, 0.00984189/step Wall: 18173.9, 0.00984189/step, 25.809 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40559500 1896.2648 10440.1234 6934.2963 93.3254 -81419.2511 538.8659 0.0000 0.0000 24404.8478 -37111.5275 310.1400 -61516.3753 -36945.8910 308.2745 -539.1896 -501.7439 349090.0173 31.2694 31.6409 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 226.994 264.83 -267.1 264.83 -147.671 192.809 -267.1 192.809 162.88 GPRESSURE: 40560000 106.875 278.865 -319.904 58.5588 -82.9726 322.256 -378.735 219.116 237.01 PRESSAVG: 40560000 -36.9867 30.5175 41.5356 30.5175 37.6012 -25.9245 41.5356 -25.9245 15.258 GPRESSAVG: 40560000 -37.9977 33.7932 40.1665 29.1551 37.0272 -26.2403 41.1117 -28.1315 14.7963 TIMING: 40560000 CPU: 18178.9, 0.00986018/step Wall: 18178.9, 0.00986018/step, 25.8556 hours remaining, 3902.511719 MB of memory 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 1980.2846 10399.1632 6897.5849 86.8343 -81170.6487 555.6010 0.0000 0.0000 24557.5723 -36693.6084 312.0808 -61251.1807 -36517.9210 310.7203 80.7341 86.9707 350275.6049 5.2908 4.6086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40560000 PRESSURE: 40560500 -173.348 314.188 58.9032 314.188 -100.406 -90.5596 58.9032 -90.5596 155.743 GPRESSURE: 40560500 -149.174 347.916 143.316 212.45 -181.906 -20.4747 -0.984325 -55.1127 214.477 PRESSAVG: 40560500 -38.0257 15.9301 17.3184 15.9301 6.15684 31.6053 17.3184 31.6053 -14.8386 GPRESSAVG: 40560500 -38.3957 15.0164 19.4091 15.9173 5.56441 31.3074 18.1219 32.0385 -16.7374 TIMING: 40560500 CPU: 18183.7, 0.0097429/step Wall: 18183.7, 0.0097429/step, 25.5467 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40560500 1932.2919 10561.6700 6896.1911 87.2107 -81390.0377 541.8383 0.0000 0.0000 24452.3988 -36918.4369 310.7443 -61370.8357 -36740.4940 311.4961 -39.3369 -38.8675 350569.9912 -15.5692 -16.5229 LDB: ============= START OF LOAD BALANCING ============== 18189.8 LDB: ============== END OF LOAD BALANCING =============== 18189.8 LDB: =============== DONE WITH MIGRATION ================ 18189.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18190.2 LDB: Largest compute 100 load 0.044594 is 13.4% of average load 0.332528 LDB: Average compute 0.012507 is 3.8% of average load 0.332528 LDB: TIME 18190.2 LOAD: AVG 0.332528 MAX 0.362408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18190.2 LOAD: AVG 0.332528 MAX 0.362408 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18190.3 LOAD: AVG 0.332528 MAX 0.351919 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18190.3 LDB: =============== DONE WITH MIGRATION ================ 18190.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40561000 36.7235 20.306 116.465 20.306 161.818 238.766 116.465 238.766 -47.3324 GPRESSURE: 40561000 95.4256 -119.678 274.303 50.7435 140.203 187.597 -65.88 243.883 -0.963547 PRESSAVG: 40561000 -29.698 -51.5411 49.4904 -51.5411 25.0594 -3.16972 49.4904 -3.16972 44.433 GPRESSAVG: 40561000 -27.9052 -51.953 48.6795 -51.9843 25.3877 -4.22413 52.2042 -0.821142 46.9167 TIMING: 40561000 CPU: 18188.7, 0.00986139/step Wall: 18188.7, 0.00986139/step, 25.856 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40561000 1910.9171 10434.7041 6875.5321 83.3963 -81392.7483 455.0558 0.0000 0.0000 24564.1325 -37069.0104 312.1642 -61633.1429 -36885.9527 310.4726 50.4030 78.2217 349407.6742 13.2648 14.7997 PRESSURE: 40561500 304.662 -3.78308 254.056 -3.78308 22.5234 52.3685 254.056 52.3685 80.1221 GPRESSURE: 40561500 114.633 44.4252 191.232 -143.612 111.733 -64.703 308.816 -112.372 248.403 PRESSAVG: 40561500 -13.635 -47.8372 2.70512 -47.8372 43.8851 -18.5777 2.70512 -18.5777 -2.28963 GPRESSAVG: 40561500 -12.8016 -49.1153 1.67837 -46.7309 43.7814 -16.2341 1.64617 -17.8668 -2.5969 TIMING: 40561500 CPU: 18193.5, 0.00964828/step Wall: 18193.5, 0.00964828/step, 25.2959 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40561500 1905.7151 10536.1191 6884.0084 94.9991 -81670.6467 747.5959 0.0000 0.0000 24419.1231 -37083.0859 310.3214 -61502.2090 -36908.4777 310.2834 135.7691 158.2561 350140.3685 9.3202 9.4610 PRESSURE: 40562000 154.261 -126.095 115.647 -126.095 -136.137 173.324 115.647 173.324 344.524 GPRESSURE: 40562000 222.665 71.7171 207.173 -262.755 -22.5162 178.662 211.552 72.6879 236.698 PRESSAVG: 40562000 26.905 -10.1268 35.053 -10.1268 6.24247 -65.3504 35.053 -65.3504 -16.1061 GPRESSAVG: 40562000 28.0136 -8.38038 34.5104 -11.3979 5.48419 -66.3037 37.4514 -64.3733 -14.7221 TIMING: 40562000 CPU: 18198.3, 0.00960853/step Wall: 18198.3, 0.00960853/step, 25.1904 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40562000 1931.2246 10343.2974 6899.4324 83.6816 -81296.6524 603.1607 0.0000 0.0000 24234.1997 -37201.6561 307.9714 -61435.8557 -37033.0160 309.7178 120.8827 145.6155 350024.6911 5.6805 6.2586 PRESSURE: 40562500 381.918 -103.017 22.4155 -103.017 91.327 431.286 22.4155 431.286 -391.839 GPRESSURE: 40562500 416.349 71.0275 120.77 -210.007 125.399 316.528 123.163 314.053 -432.59 PRESSAVG: 40562500 48.3746 -33.807 82.3839 -33.807 -36.7033 24.8582 82.3839 24.8582 10.2153 GPRESSAVG: 40562500 49.1218 -34.5547 81.5642 -34.8801 -34.5837 25.21 83.226 25.3574 9.13846 TIMING: 40562500 CPU: 18203.1, 0.00955537/step Wall: 18203.1, 0.00955537/step, 25.0497 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40562500 1908.1407 10316.8535 6927.7556 94.5082 -81443.8589 534.8534 0.0000 0.0000 24539.1154 -37122.6321 311.8463 -61661.7475 -36938.9911 309.2255 27.1354 36.3860 349249.7093 7.2955 7.8922 LDB: ============= START OF LOAD BALANCING ============== 18205.2 LDB: ============== END OF LOAD BALANCING =============== 18205.2 LDB: =============== DONE WITH MIGRATION ================ 18205.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18205.6 LDB: Largest compute 2648 load 0.040173 is 12.2% of average load 0.330367 LDB: Average compute 0.012499 is 3.8% of average load 0.330367 LDB: TIME 18205.6 LOAD: AVG 0.330367 MAX 0.354825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18205.6 LOAD: AVG 0.330367 MAX 0.354825 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18205.6 LOAD: AVG 0.330367 MAX 0.348854 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18205.6 LDB: =============== DONE WITH MIGRATION ================ 18205.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40563000 385.917 379.344 13.2269 379.344 -17.1351 273.481 13.2269 273.481 348.603 GPRESSURE: 40563000 420.559 228.205 95.9023 270.241 -37.6657 258.785 49.6454 98.3922 302.218 PRESSAVG: 40563000 8.5323 -16.2378 47.0098 -16.2378 -33.6688 -47.1835 47.0098 -47.1835 -3.94028 GPRESSAVG: 40563000 7.28536 -14.5902 45.967 -16.8462 -34.856 -48.2548 49.3033 -49.4704 -4.00248 TIMING: 40563000 CPU: 18207.9, 0.00962992/step Wall: 18207.9, 0.00962992/step, 25.2438 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40563000 1881.0475 10397.7342 6840.4818 85.5695 -81555.0949 651.3918 0.0000 0.0000 24284.7136 -37414.1564 308.6133 -61698.8701 -37238.0434 309.8446 239.1283 228.3705 349453.2698 -9.6923 -10.5244 PRESSURE: 40563500 -331.766 -4.06485 -178.176 -4.06485 461.719 -104.941 -178.176 -104.941 37.329 GPRESSURE: 40563500 -372.714 203.458 -261.073 -70.5224 467.819 -92.9864 73.1985 148.944 75.5313 PRESSAVG: 40563500 34.4237 37.1714 4.20652 37.1714 -2.57648 7.43238 4.20652 7.43238 10.5044 GPRESSAVG: 40563500 34.3799 36.7692 5.82915 37.2417 -2.63655 6.44027 2.99641 10.9031 11.8437 TIMING: 40563500 CPU: 18212.7, 0.00969161/step Wall: 18212.7, 0.00969161/step, 25.4041 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40563500 1885.2583 10289.3402 6987.8538 92.6294 -81400.0570 471.0618 0.0000 0.0000 24202.5495 -37471.3640 307.5691 -61673.9135 -37283.2901 308.3371 55.7604 56.8786 348574.4792 14.1172 14.5290 PRESSURE: 40564000 140.757 108.509 -1.51384 108.509 -196.601 63.2927 -1.51384 63.2927 713.15 GPRESSURE: 40564000 190.002 126.597 -7.53379 103.189 -279.78 119.361 59.4437 247.507 765.712 PRESSAVG: 40564000 -8.35292 64.5091 -11.455 64.5091 8.84748 -5.30595 -11.455 -5.30595 6.45176 GPRESSAVG: 40564000 -8.76179 64.1775 -9.81674 65.5234 7.50396 -6.35586 -11.7444 -5.8904 7.79149 TIMING: 40564000 CPU: 18217.6, 0.00967584/step Wall: 18217.6, 0.00967584/step, 25.3615 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40564000 1853.0376 10356.7840 6942.5944 99.3533 -81467.1427 693.3473 0.0000 0.0000 24073.1900 -37448.8361 305.9252 -61522.0260 -37278.4371 308.4030 219.1019 225.3114 349380.0709 2.3154 2.1779 LDB: ============= START OF LOAD BALANCING ============== 18220.7 LDB: ============== END OF LOAD BALANCING =============== 18220.7 LDB: =============== DONE WITH MIGRATION ================ 18220.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18221.1 LDB: Largest compute 2528 load 0.043119 is 13.0% of average load 0.332314 LDB: Average compute 0.012493 is 3.8% of average load 0.332314 LDB: TIME 18221.1 LOAD: AVG 0.332314 MAX 0.361641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18221.1 LOAD: AVG 0.332314 MAX 0.361641 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18221.1 LOAD: AVG 0.332314 MAX 0.351874 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18221.1 LDB: =============== DONE WITH MIGRATION ================ 18221.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40564500 336.324 -269.732 0.760832 -269.732 -343.284 101.832 0.760832 101.832 -202.783 GPRESSURE: 40564500 213.512 -290.445 67.8175 -51.5264 -91.4351 69.0734 -55.2535 10.1802 -208.739 PRESSAVG: 40564500 22.3703 15.9232 4.48317 15.9232 -67.7086 -21.5827 4.48317 -21.5827 -2.32284 GPRESSAVG: 40564500 23.7238 15.8873 3.51041 17.2088 -67.614 -21.2386 4.26129 -22.5096 -1.45637 TIMING: 40564500 CPU: 18222.4, 0.00971534/step Wall: 18222.4, 0.00971534/step, 25.4636 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40564500 1876.8707 10423.7495 6848.0512 88.3452 -81339.6401 583.4374 0.0000 0.0000 24173.7843 -37345.4018 307.2036 -61519.1861 -37173.9752 308.5089 -69.9141 -28.8875 350173.7863 -15.8870 -15.1155 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 311.732 229.847 -227.066 229.847 -319.602 -153.491 -227.066 -153.491 513.244 GPRESSURE: 40565000 307.949 193.891 32.8618 150.079 -164.711 -133.259 -60.7336 -148.838 415.243 PRESSAVG: 40565000 11.441 29.4569 -16.7317 29.4569 9.74313 17.7872 -16.7317 17.7872 -20.5439 GPRESSAVG: 40565000 13.6139 29.0527 -13.8407 28.5089 9.06984 18.3431 -17.3344 17.0123 -20.5495 TIMING: 40565000 CPU: 18227.3, 0.00967341/step Wall: 18227.3, 0.00967341/step, 25.3524 hours remaining, 3902.511719 MB of memory 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 1900.9840 10392.8725 6965.0148 92.7890 -81369.9468 607.9402 0.0000 0.0000 24309.0083 -37101.3380 308.9220 -61410.3462 -36928.8654 309.6811 168.4579 186.1600 350150.3900 0.2134 0.7114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40565000 PRESSURE: 40565500 -37.1765 97.9405 44.0583 97.9405 395.504 -169.085 44.0583 -169.085 338.636 GPRESSURE: 40565500 56.4996 271.279 8.42047 26.7793 363.588 -17.2579 -40.9918 -203.049 329.526 PRESSAVG: 40565500 27.8994 12.9164 -0.239741 12.9164 -27.1187 15.7387 -0.239741 15.7387 15.2021 GPRESSAVG: 40565500 27.1807 14.4912 -1.40209 11.7146 -27.0719 15.5509 -0.719941 15.7121 16.401 TIMING: 40565500 CPU: 18232.1, 0.00969106/step Wall: 18232.1, 0.00969106/step, 25.3973 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40565500 1853.5640 10518.4267 6906.5789 91.9861 -81399.7697 587.5044 0.0000 0.0000 24440.0714 -37001.6382 310.5876 -61441.7096 -36818.3892 309.8831 232.3209 249.8710 350012.7455 5.3276 5.5032 LDB: ============= START OF LOAD BALANCING ============== 18236.2 LDB: ============== END OF LOAD BALANCING =============== 18236.2 LDB: =============== DONE WITH MIGRATION ================ 18236.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18236.6 LDB: Largest compute 2528 load 0.044648 is 13.4% of average load 0.332779 LDB: Average compute 0.012529 is 3.8% of average load 0.332779 LDB: TIME 18236.6 LOAD: AVG 0.332779 MAX 0.359273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18236.6 LOAD: AVG 0.332779 MAX 0.359273 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18236.6 LOAD: AVG 0.332779 MAX 0.351627 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18236.6 LDB: =============== DONE WITH MIGRATION ================ 18236.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40566000 -59.7205 115.266 154.007 115.266 -173.021 454.597 154.007 454.597 -323.471 GPRESSURE: 40566000 2.90061 67.5039 134.89 179.741 -190.451 253.499 230.539 455.616 -282.707 PRESSAVG: 40566000 -5.11867 -22.3596 -28.8161 -22.3596 -2.91908 8.4566 -28.8161 8.4566 -12.1202 GPRESSAVG: 40566000 -4.43985 -23.3118 -27.6151 -21.3262 -3.0517 7.4935 -28.2926 8.42829 -12.175 TIMING: 40566000 CPU: 18237, 0.00972955/step Wall: 18237, 0.00972955/step, 25.4968 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40566000 1936.4610 10402.8403 6918.9293 88.5885 -81256.2319 291.0464 0.0000 0.0000 24488.2436 -37130.1227 311.1998 -61618.3663 -36952.5887 310.6185 -185.4041 -156.7526 350115.8798 -6.7193 -6.5555 PRESSURE: 40566500 -142.642 24.1688 -68.7312 24.1688 -211.236 339.38 -68.7312 339.38 -443.791 GPRESSURE: 40566500 -47.5455 -95.2029 -32.9493 -3.29696 -223.705 116.186 -99.734 733.369 -438.54 PRESSAVG: 40566500 56.2877 -24.5143 33.6487 -24.5143 -51.9635 104.658 33.6487 104.658 20.0819 GPRESSAVG: 40566500 57.5878 -26.0547 33.5821 -24.0759 -52.9905 107.056 31.9663 103.863 18.8604 TIMING: 40566500 CPU: 18241.8, 0.00972137/step Wall: 18241.8, 0.00972137/step, 25.474 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40566500 1914.2480 10424.0829 6929.5456 81.0845 -81472.0967 593.9711 0.0000 0.0000 24539.0836 -36990.0811 311.8459 -61529.1647 -36813.9004 310.0981 -265.8897 -236.5968 350295.5889 8.1354 7.8192 PRESSURE: 40567000 -34.0869 -4.58501 -419.844 -4.58501 -118.462 -392.149 -419.844 -392.149 -419.646 GPRESSURE: 40567000 6.94562 -115.374 -394.156 149.364 -132.72 -359.381 -244.103 -427.729 -382.929 PRESSAVG: 40567000 14.546 -5.0383 56.1187 -5.0383 1.73327 5.10443 56.1187 5.10443 -27.6507 GPRESSAVG: 40567000 13.0902 -3.40945 51.8328 -5.84065 1.3411 5.21092 55.5468 6.58023 -25.792 TIMING: 40567000 CPU: 18246.7, 0.00973931/step Wall: 18246.7, 0.00973931/step, 25.5197 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40567000 1907.2228 10522.2593 6864.6736 91.1963 -81561.8880 733.9972 0.0000 0.0000 24541.4783 -36901.0605 311.8763 -61442.5388 -36723.1595 311.1539 -190.7317 -169.5677 351411.3086 -3.7905 -3.7869 LDB: ============= START OF LOAD BALANCING ============== 18251.8 LDB: ============== END OF LOAD BALANCING =============== 18251.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18251.8 LDB: ============= START OF LOAD BALANCING ============== 18252.2 LDB: Largest compute 2528 load 0.043713 is 13.3% of average load 0.329289 LDB: Average compute 0.012468 is 3.8% of average load 0.329289 LDB: TIME 18252.2 LOAD: AVG 0.329289 MAX 0.352506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18252.2 LOAD: AVG 0.329289 MAX 0.352506 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18252.2 LOAD: AVG 0.329289 MAX 0.34881 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18252.2 LDB: =============== DONE WITH MIGRATION ================ 18252.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40567500 -378.595 -136.862 -45.6389 -136.862 -283.586 -148.283 -45.6389 -148.283 204.248 GPRESSURE: 40567500 -343.626 -19.1986 -200.835 -90.7643 -441.188 -117.525 -156.359 -69.8026 377.948 PRESSAVG: 40567500 -32.7176 -29.742 39.6434 -29.742 89.7245 39.5162 39.6434 39.5162 -8.67911 GPRESSAVG: 40567500 -32.3475 -29.8672 40.1419 -29.8202 90.3639 39.2494 37.3509 37.2191 -7.90095 TIMING: 40567500 CPU: 18251.5, 0.00969348/step Wall: 18251.5, 0.00969348/step, 25.3983 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40567500 1958.0175 10471.7257 6926.3530 99.3806 -81483.0883 750.5890 0.0000 0.0000 24564.5224 -36712.5001 312.1691 -61277.0226 -36519.8320 311.3962 -152.6444 -135.6222 351164.1124 16.1093 16.7051 PRESSURE: 40568000 974.596 -36.5001 -166 -36.5001 -191.88 85.6871 -166 85.6871 -55.7381 GPRESSURE: 40568000 815.819 -16.7047 -182.136 -82.8402 -106.474 141.984 -195.346 186.546 3.81961 PRESSAVG: 40568000 17.2398 -7.45435 -44.2558 -7.45435 -24.1153 49.2162 -44.2558 49.2162 -22.6106 GPRESSAVG: 40568000 16.5158 -6.05433 -44.3155 -8.9115 -23.6653 48.4771 -42.9402 47.0359 -22.5677 TIMING: 40568000 CPU: 18256.3, 0.00960687/step Wall: 18256.3, 0.00960687/step, 25.17 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40568000 1896.0402 10425.1576 6914.5024 88.1725 -81520.0899 729.8357 0.0000 0.0000 24594.8841 -36871.4974 312.5550 -61466.3815 -36696.6902 312.6195 242.3260 237.7217 348623.5938 -9.8287 -9.9057 PRESSURE: 40568500 -398.502 74.2515 229.403 74.2515 63.5723 -15.8411 229.403 -15.8411 94.4875 GPRESSURE: 40568500 -252.247 77.2812 244.977 -4.41406 4.60214 139.174 238.941 3.57589 34.4677 PRESSAVG: 40568500 1.49491 8.70027 53.1663 8.70027 -3.10682 61.0155 53.1663 61.0155 -8.15527 GPRESSAVG: 40568500 2.28164 9.02605 52.0895 7.93518 -5.03311 61.616 53.6346 61.8546 -9.79101 TIMING: 40568500 CPU: 18261.2, 0.00961253/step Wall: 18261.2, 0.00961253/step, 25.1835 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40568500 1982.3429 10531.9082 6926.9846 88.6414 -81576.4302 655.7476 0.0000 0.0000 24408.3914 -36982.4141 310.1850 -61390.8055 -36811.6292 310.8930 -80.1475 -71.0591 349902.2640 -3.2557 -4.1808 LDB: ============= START OF LOAD BALANCING ============== 18267.2 LDB: ============== END OF LOAD BALANCING =============== 18267.2 LDB: =============== DONE WITH MIGRATION ================ 18267.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18267.6 LDB: Largest compute 2705 load 0.043103 is 13.0% of average load 0.331465 LDB: Average compute 0.012464 is 3.8% of average load 0.331465 LDB: TIME 18267.6 LOAD: AVG 0.331465 MAX 0.356129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18267.6 LOAD: AVG 0.331465 MAX 0.356129 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18267.6 LOAD: AVG 0.331465 MAX 0.349802 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18267.6 LDB: =============== DONE WITH MIGRATION ================ 18267.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40569000 -276.961 138.247 -97.6876 138.247 -555.385 -39.8246 -97.6876 -39.8246 -409.819 GPRESSURE: 40569000 -333.123 230.066 118.007 96.3681 -414.927 -74.7001 28.4574 -37.249 -348.257 PRESSAVG: 40569000 -22.954 11.8374 2.13177 11.8374 6.62717 36.0577 2.13177 36.0577 -1.52275 GPRESSAVG: 40569000 -22.9831 13.1149 2.20189 12.3734 6.60269 37.664 1.51249 36.9389 -0.81858 TIMING: 40569000 CPU: 18266, 0.00976202/step Wall: 18266, 0.00976202/step, 25.5738 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40569000 1927.0775 10429.9611 6933.9988 78.0073 -81401.3782 476.2557 0.0000 0.0000 24539.4667 -37016.6110 311.8507 -61556.0778 -36828.3818 310.8025 -414.0551 -365.4354 350264.7504 -5.9499 -5.7330 PRESSURE: 40569500 -167.049 -412.04 607.986 -412.04 -278.943 165.731 607.986 165.731 -83.8089 GPRESSURE: 40569500 -96.1901 -433.105 655.664 -421.676 -308.154 119.924 596.477 112.488 -122.386 PRESSAVG: 40569500 11.4792 11.9615 62.8788 11.9615 53.4707 38.0396 62.8788 38.0396 1.14953 GPRESSAVG: 40569500 10.9832 12.4212 62.5131 12.9147 53.9013 36.9724 61.6237 37.8222 1.24632 TIMING: 40569500 CPU: 18270.9, 0.00971034/step Wall: 18270.9, 0.00971034/step, 25.4371 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40569500 1949.9650 10398.5490 6886.8159 93.9164 -81352.0278 634.4512 0.0000 0.0000 24396.8982 -36991.4321 310.0390 -61388.3304 -36815.6025 310.9223 -176.6004 -175.5769 349475.5981 22.0331 22.0436 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 533.186 77.3075 58.7524 77.3075 248.02 232.947 58.7524 232.947 493.618 GPRESSURE: 40570000 497.33 102.994 77.9213 162.827 283.372 266.895 60.0612 236.908 502.053 PRESSAVG: 40570000 18.8722 26.1911 90.7399 26.1911 -34.8928 -34.0907 90.7399 -34.0907 -23.6351 GPRESSAVG: 40570000 19.3004 26.4989 90.1229 28.6776 -38.0647 -33.1217 90.1528 -35.4793 -23.432 TIMING: 40570000 CPU: 18275.8, 0.00982293/step Wall: 18275.8, 0.00982293/step, 25.7306 hours remaining, 3902.511719 MB of memory 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 1883.9645 10488.2670 6955.5119 86.7532 -81330.3370 629.6561 0.0000 0.0000 24357.6256 -36928.5586 309.5399 -61286.1842 -36752.0230 310.2791 424.9410 427.5850 350096.2828 -13.2186 -14.0654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40570000 PRESSURE: 40570500 403.457 -113.284 260.33 -113.284 120.292 54.5394 260.33 54.5394 436.751 GPRESSURE: 40570500 335.644 -44.4222 211.163 -102.874 118.103 22.8436 353.204 44.3136 501.801 PRESSAVG: 40570500 39.1635 16.5057 -29.7671 16.5057 -9.7033 -1.17385 -29.7671 -1.17385 21.6475 GPRESSAVG: 40570500 39.626 16.7298 -28.145 15.1498 -8.13037 -0.577341 -28.0879 -0.555832 19.916 TIMING: 40570500 CPU: 18280.7, 0.00974008/step Wall: 18280.7, 0.00974008/step, 25.5122 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40570500 1945.7269 10493.0640 6828.9765 72.9422 -81785.4411 971.3234 0.0000 0.0000 24625.2214 -36848.1866 312.9405 -61473.4081 -36665.0285 310.7931 320.1669 318.5162 350276.3400 17.0359 17.1372 LDB: ============= START OF LOAD BALANCING ============== 18282.9 LDB: ============== END OF LOAD BALANCING =============== 18282.9 LDB: =============== DONE WITH MIGRATION ================ 18282.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18283.3 LDB: Largest compute 2648 load 0.042724 is 12.9% of average load 0.330103 LDB: Average compute 0.012438 is 3.8% of average load 0.330103 LDB: TIME 18283.3 LOAD: AVG 0.330103 MAX 0.35626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18283.3 LOAD: AVG 0.330103 MAX 0.35626 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18283.3 LOAD: AVG 0.330103 MAX 0.349019 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18283.3 LDB: =============== DONE WITH MIGRATION ================ 18283.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40571000 -112.972 -202.572 -104.455 -202.572 -551.023 427.434 -104.455 427.434 -359.013 GPRESSURE: 40571000 103.686 -39.2224 -63.1099 -94.0121 -660.546 355.347 150.889 395.847 -396.777 PRESSAVG: 40571000 72.41 29.2542 45.3608 29.2542 -39.6161 -8.91044 45.3608 -8.91044 13.9792 GPRESSAVG: 40571000 70.4766 29.4566 44.7964 30.4408 -40.2853 -9.73687 46.0864 -9.35439 14.9253 TIMING: 40571000 CPU: 18285.5, 0.0097333/step Wall: 18285.5, 0.0097333/step, 25.4931 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40571000 1924.9697 10553.9178 6870.4697 78.0939 -81400.4102 419.9645 0.0000 0.0000 24482.5687 -37070.4258 311.1277 -61552.9945 -36890.2330 310.7623 -341.0029 -317.8790 349696.4880 15.5910 15.0389 PRESSURE: 40571500 -570.189 -213.432 -69.5491 -213.432 -659.895 -488.371 -69.5491 -488.371 -196.956 GPRESSURE: 40571500 -510.893 -152.959 -168.694 -117.86 -577.151 -421.864 59.6761 -275.627 -243.934 PRESSAVG: 40571500 22.2295 8.16397 19.333 8.16397 -17.8449 50.1968 19.333 50.1968 -7.66394 GPRESSAVG: 40571500 22.4292 8.322 18.9763 8.80483 -17.7038 48.3328 16.6107 52.1081 -9.47727 TIMING: 40571500 CPU: 18290.4, 0.00966023/step Wall: 18290.4, 0.00966023/step, 25.3004 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40571500 1983.2803 10443.0256 6881.3079 92.3940 -81448.6804 533.4273 0.0000 0.0000 24303.8543 -37211.3910 308.8565 -61515.2453 -37034.8572 309.5883 -475.6801 -443.9927 350089.2777 -1.0931 -1.5840 PRESSURE: 40572000 -364.14 -19.4285 -41.8551 -19.4285 -522.065 -147.241 -41.8551 -147.241 178.33 GPRESSURE: 40572000 -280.324 -17.794 -34.711 -185.461 -453.125 26.576 -10.8742 27.6675 120.123 PRESSAVG: 40572000 39.3724 26.2308 -7.19136 26.2308 60.7578 5.73477 -7.19136 5.73477 19.5701 GPRESSAVG: 40572000 39.6556 25.5378 -7.78674 25.7568 60.3149 5.74933 -6.53143 3.74335 20.3182 TIMING: 40572000 CPU: 18295.1, 0.00956039/step Wall: 18295.1, 0.0095604/step, 25.0376 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40572000 1854.0526 10297.5758 6909.7494 85.2149 -81028.3378 404.7053 0.0000 0.0000 24368.4457 -37108.5939 309.6774 -61477.0397 -36922.1732 309.5103 -235.9583 -204.4421 349438.3729 39.9001 40.0963 LDB: ============= START OF LOAD BALANCING ============== 18298.3 LDB: ============== END OF LOAD BALANCING =============== 18298.3 LDB: =============== DONE WITH MIGRATION ================ 18298.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18298.7 LDB: Largest compute 78 load 0.042770 is 13.0% of average load 0.329275 LDB: Average compute 0.012469 is 3.8% of average load 0.329275 LDB: TIME 18298.7 LOAD: AVG 0.329275 MAX 0.354462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18298.7 LOAD: AVG 0.329275 MAX 0.354462 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18298.7 LOAD: AVG 0.329275 MAX 0.348587 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18298.7 LDB: =============== DONE WITH MIGRATION ================ 18298.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40572500 -227.743 199.312 -415.659 199.312 32.6307 54.6288 -415.659 54.6288 504.14 GPRESSURE: 40572500 -297.218 9.65114 -379.877 271.994 40.7498 -29.7162 -565.825 128.279 561.946 PRESSAVG: 40572500 -25.9374 52.7903 -10.6982 52.7903 33.437 8.7452 -10.6982 8.7452 31.8021 GPRESSAVG: 40572500 -26.2114 50.4543 -10.3286 53.0691 33.883 8.57895 -10.0703 7.60621 30.5025 TIMING: 40572500 CPU: 18300, 0.00962329/step Wall: 18300, 0.00962329/step, 25.201 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40572500 1911.6961 10508.2725 6938.3262 82.7197 -81491.4228 700.1585 0.0000 0.0000 24233.8912 -37116.3587 307.9674 -61350.2498 -36942.4323 309.5278 103.0092 101.8259 348961.3096 13.1006 12.7247 PRESSURE: 40573000 477.49 359.587 290.441 359.587 360.391 31.7365 290.441 31.7365 450.212 GPRESSURE: 40573000 504.17 272.181 193.251 268.345 426.23 47.2235 352.314 40.9733 450.921 PRESSAVG: 40573000 31.2765 81.2525 48.85 81.2525 -12.2706 55.4041 48.85 55.4041 26.5138 GPRESSAVG: 40573000 31.8562 80.3462 48.189 82.2051 -11.7707 55.0367 48.1987 56.1985 25.849 TIMING: 40573000 CPU: 18304.8, 0.0096166/step Wall: 18304.8, 0.0096166/step, 25.1821 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40573000 1945.1392 10396.1981 6912.7730 87.2438 -81750.4112 864.3551 0.0000 0.0000 24376.7203 -37167.9817 309.7825 -61544.7020 -36988.4842 310.6667 429.3641 460.4405 350051.7154 15.1732 15.3115 PRESSURE: 40573500 610.124 -411.851 85.5022 -411.851 -107.326 305.232 85.5022 305.232 93.6854 GPRESSURE: 40573500 604.062 -444.723 220.033 -210.699 -93.5224 257.318 125.653 163.293 183.706 PRESSAVG: 40573500 25.6484 -5.24557 9.82279 -5.24557 -66.3246 45.9164 9.82279 45.9164 -0.175685 GPRESSAVG: 40573500 26.2776 -4.73244 11.7779 -3.85814 -66.9645 46.088 9.45416 44.2472 -0.68456 TIMING: 40573500 CPU: 18309.6, 0.00964649/step Wall: 18309.6, 0.00964649/step, 25.2591 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40573500 1863.6645 10420.5642 6923.2558 93.1889 -81545.3908 618.5858 0.0000 0.0000 24321.4240 -37304.7077 309.0798 -61626.1316 -37131.7978 309.3259 198.8279 231.4150 349932.9389 -13.6173 -13.7905 LDB: ============= START OF LOAD BALANCING ============== 18313.7 LDB: ============== END OF LOAD BALANCING =============== 18313.7 LDB: =============== DONE WITH MIGRATION ================ 18313.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18314.1 LDB: Largest compute 77 load 0.044654 is 13.5% of average load 0.331258 LDB: Average compute 0.012435 is 3.8% of average load 0.331258 LDB: TIME 18314.1 LOAD: AVG 0.331258 MAX 0.358759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18314.1 LOAD: AVG 0.331258 MAX 0.358759 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18314.1 LOAD: AVG 0.331258 MAX 0.349345 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18314.1 LDB: =============== DONE WITH MIGRATION ================ 18314.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40574000 -353.125 184.48 -79.5193 184.48 -204.363 13.4612 -79.5193 13.4612 -210.746 GPRESSURE: 40574000 -362.973 167.574 -231.818 -19.0229 -153.011 -62.167 -259.928 -83.5331 -167.128 PRESSAVG: 40574000 39.6691 -53.0408 -54.6062 -53.0408 -34.3223 -8.42331 -54.6062 -8.42331 -14.8923 GPRESSAVG: 40574000 38.7441 -54.8723 -54.5975 -55.32 -34.8848 -7.04661 -52.3764 -7.77778 -14.8741 TIMING: 40574000 CPU: 18314.4, 0.00963921/step Wall: 18314.4, 0.00963921/step, 25.2387 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40574000 1888.3899 10395.4176 6938.5562 84.7836 -81402.2421 551.2442 0.0000 0.0000 24480.3151 -37063.5355 311.0990 -61543.8506 -36887.0377 309.6512 -256.0783 -227.7043 350791.1931 -3.1818 -3.6716 PRESSURE: 40574500 -228.66 486.159 -80.9641 486.159 -73.8487 144.022 -80.9641 144.022 -369.971 GPRESSURE: 40574500 -123.347 287.793 -201.381 407.618 -67.5579 91.725 -174.167 69.3613 -422.464 PRESSAVG: 40574500 -101.5 -7.53995 -28.7899 -7.53995 100.193 46.4851 -28.7899 46.4851 -12.6604 GPRESSAVG: 40574500 -101.888 -7.08941 -27.0346 -6.99857 98.3947 43.1916 -29.4576 46.6164 -12.0158 TIMING: 40574500 CPU: 18319.2, 0.00962995/step Wall: 18319.2, 0.00962995/step, 25.2131 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40574500 1937.0635 10538.7318 6909.6668 95.2661 -81623.7272 538.3413 0.0000 0.0000 24356.5912 -37248.0665 309.5267 -61604.6577 -37070.0636 309.5872 -224.1599 -204.4562 349683.8117 -4.6560 -5.1698 PRESSURE: 40575000 365.165 59.8634 91.011 59.8634 205.263 142.598 91.011 142.598 149.57 GPRESSURE: 40575000 405.444 22.3035 100.4 114.235 294.63 184.4 -4.98917 39.4457 100.392 PRESSAVG: 40575000 1.88886 -24.0611 -25.7054 -24.0611 28.4174 -19.5959 -25.7054 -19.5959 1.85408 GPRESSAVG: 40575000 0.832319 -22.7741 -26.9776 -24.2692 28.214 -17.6811 -25.4385 -22.9733 1.15972 TIMING: 40575000 CPU: 18324.1, 0.00966985/step Wall: 18324.1, 0.00966985/step, 25.3162 hours remaining, 3902.511719 MB of memory 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 1905.6350 10503.9540 6966.5892 92.0188 -82018.1785 941.9746 0.0000 0.0000 24409.0800 -37198.9268 310.1938 -61608.0068 -37021.5849 309.5965 239.9994 266.8219 350622.1340 10.7201 10.0687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40575000 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 LDB: ============= START OF LOAD BALANCING ============== 18329.2 LDB: ============== END OF LOAD BALANCING =============== 18329.2 LDB: =============== DONE WITH MIGRATION ================ 18329.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18329.6 LDB: Largest compute 2465 load 0.042819 is 13.0% of average load 0.329915 LDB: Average compute 0.012470 is 3.8% of average load 0.329915 LDB: TIME 18329.6 LOAD: AVG 0.329915 MAX 0.362618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18329.6 LOAD: AVG 0.329915 MAX 0.362618 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18329.6 LOAD: AVG 0.329915 MAX 0.348407 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18329.6 LDB: =============== DONE WITH MIGRATION ================ 18329.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40575500 193.503 -160.29 -153.015 -160.29 277 257.366 -153.015 257.366 295.095 GPRESSURE: 40575500 194.461 -172.348 -172.795 28.7776 254.793 166.869 -84.3316 7.02353 376.161 PRESSAVG: 40575500 82.0179 -46.0133 53.5159 -46.0133 -41.5547 24.6764 53.5159 24.6764 -23.2986 GPRESSAVG: 40575500 82.3362 -47.3597 55.5005 -46.2326 -42.1763 26.4268 53.0843 25.5839 -22.2564 TIMING: 40575500 CPU: 18328.9, 0.0097532/step Wall: 18328.9, 0.0097532/step, 25.5331 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40575500 1860.7605 10424.0465 6937.6236 91.8976 -81473.8387 739.0949 0.0000 0.0000 24217.6988 -37202.7169 307.7617 -61420.4156 -37030.1334 308.3394 255.1996 275.1387 349827.7768 5.7215 5.9678 PRESSURE: 40576000 -194.425 -369.715 406.158 -369.715 -514.267 226.85 406.158 226.85 -114.522 GPRESSURE: 40576000 -212.985 -302.928 288.348 -235.494 -491.553 66.0796 377.89 240.71 -3.33557 PRESSAVG: 40576000 -12.5115 32.378 13.7446 32.378 -3.88256 -47.5622 13.7446 -47.5622 32.3899 GPRESSAVG: 40576000 -12.3914 33.1984 11.564 33.7082 -2.76656 -48.3031 14.0139 -47.0918 33.0361 TIMING: 40576000 CPU: 18333.7, 0.00958935/step Wall: 18333.7, 0.00958935/step, 25.1028 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40576000 1906.6732 10410.1539 6945.7613 77.1534 -81459.5828 459.5262 0.0000 0.0000 24365.6869 -37294.6280 309.6423 -61660.3149 -37132.4620 308.7580 -274.4048 -235.9579 350637.3715 5.3319 5.9594 PRESSURE: 40576500 81.0254 -84.9681 160.757 -84.9681 -443.828 93.3322 160.757 93.3322 91.921 GPRESSURE: 40576500 127.814 -81.2495 2.1077 -228.577 -442.302 108.498 39.1978 56.9295 96.8 PRESSAVG: 40576500 16.8297 44.1249 42.9496 44.1249 27.3265 19.5163 42.9496 19.5163 -2.99585 GPRESSAVG: 40576500 17.8239 45.426 43.601 45.7479 28.1309 19.5156 41.4888 20.3451 -2.98565 TIMING: 40576500 CPU: 18338.5, 0.00960045/step Wall: 18338.5, 0.00960045/step, 25.1305 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40576500 1954.1031 10413.0756 6892.3905 91.1345 -81566.8693 656.0310 0.0000 0.0000 24369.6735 -37190.4612 309.6930 -61560.1346 -37027.3880 309.5658 -90.2938 -72.5629 349714.5349 13.7201 14.3230 LDB: ============= START OF LOAD BALANCING ============== 18344.6 LDB: ============== END OF LOAD BALANCING =============== 18344.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18344.6 LDB: ============= START OF LOAD BALANCING ============== 18345 LDB: Largest compute 77 load 0.042740 is 13.0% of average load 0.329107 LDB: Average compute 0.012408 is 3.8% of average load 0.329107 LDB: TIME 18345 LOAD: AVG 0.329107 MAX 0.35674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18345 LOAD: AVG 0.329107 MAX 0.35674 PROXIES: TOTAL 1089 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18345 LOAD: AVG 0.329107 MAX 0.346647 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18345 LDB: =============== DONE WITH MIGRATION ================ 18345 Info: useSync: 1 useProxySync: 0 PRESSURE: 40577000 179.522 258.609 -247.496 258.609 -429.473 161.549 -247.496 161.549 -811.952 GPRESSURE: 40577000 148.816 333.2 -191.147 296.056 -489.954 100.622 -218.179 82.3533 -650.718 PRESSAVG: 40577000 27.3419 -47.537 -30.5927 -47.537 -50.05 -26.9444 -30.5927 -26.9444 -13.9207 GPRESSAVG: 40577000 25.4248 -47.5123 -29.7918 -45.7532 -49.4569 -26.415 -32.6447 -26.9016 -13.097 TIMING: 40577000 CPU: 18343.4, 0.00965613/step Wall: 18343.4, 0.00965613/step, 25.2749 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40577000 1935.4324 10255.5248 6882.5190 93.8914 -81255.6752 435.5359 0.0000 0.0000 24422.7057 -37230.0658 310.3669 -61652.7715 -37048.9174 308.9430 -353.9678 -330.6186 351256.8312 -12.2096 -12.3764 PRESSURE: 40577500 354.939 -95.1202 58.4142 -95.1202 152.193 127.734 58.4142 127.734 -199.692 GPRESSURE: 40577500 277.374 156.246 235.341 21.715 214.913 -51.0258 212.885 239.605 -229.673 PRESSAVG: 40577500 34.2324 -47.8624 41.9012 -47.8624 -31.0358 39.2321 41.9012 39.2321 -14.2939 GPRESSAVG: 40577500 34.842 -47.4701 43.4372 -48.4137 -31.1811 38.7991 40.46 39.9218 -14.4947 TIMING: 40577500 CPU: 18348.2, 0.00963665/step Wall: 18348.2, 0.00963665/step, 25.2226 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40577500 1922.2082 10567.9033 6947.0756 98.4470 -81457.8330 670.8749 0.0000 0.0000 24207.4749 -37043.8491 307.6317 -61251.3240 -36877.0790 309.6334 102.4799 87.5380 350708.7202 -3.6991 -3.6113 PRESSURE: 40578000 573.499 -163.117 170.276 -163.117 106.138 22.6805 170.276 22.6805 -4.66803 GPRESSURE: 40578000 656.944 -66.9682 99.5372 -276.41 42.8458 86.9806 193.209 140.206 48.5139 PRESSAVG: 40578000 57.7762 -1.48061 24.2831 -1.48061 -14.9416 -27.0179 24.2831 -27.0179 6.05785 GPRESSAVG: 40578000 57.3309 -0.199236 22.6562 -2.28811 -14.4745 -25.1079 22.7757 -27.8615 5.52834 TIMING: 40578000 CPU: 18353, 0.00971993/step Wall: 18353, 0.00971993/step, 25.4392 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40578000 1901.4471 10580.2072 6950.9575 81.2431 -81574.1488 753.5870 0.0000 0.0000 24369.0476 -36937.6592 309.6850 -61306.7068 -36765.9611 310.3572 224.9895 249.4346 349069.6016 16.2975 16.1282 PRESSURE: 40578500 -174.233 42.8955 -26.7051 42.8955 137.522 -175.496 -26.7051 -175.496 544.246 GPRESSURE: 40578500 -118.237 73.2207 19.2682 -80.9114 257.831 22.0359 -150.716 -107.827 439.464 PRESSAVG: 40578500 -42.8417 -39.0385 75.8987 -39.0385 42.3668 31.5639 75.8987 31.5639 -4.0569 GPRESSAVG: 40578500 -42.4521 -38.1605 77.5423 -38.7747 42.4645 33.4607 75.5913 28.9427 -4.34734 TIMING: 40578500 CPU: 18357.9, 0.009693/step Wall: 18357.9, 0.009693/step, 25.3674 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40578500 1895.6480 10330.0316 6948.6030 86.2413 -81415.9561 557.6888 0.0000 0.0000 24566.4223 -37031.3212 312.1933 -61597.7435 -36843.2657 311.1402 169.1780 193.0191 349970.3582 -1.5106 -1.4450 LDB: ============= START OF LOAD BALANCING ============== 18360.1 LDB: ============== END OF LOAD BALANCING =============== 18360.1 LDB: =============== DONE WITH MIGRATION ================ 18360.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18360.5 LDB: Largest compute 77 load 0.045506 is 13.8% of average load 0.329757 LDB: Average compute 0.012481 is 3.8% of average load 0.329757 LDB: TIME 18360.5 LOAD: AVG 0.329757 MAX 0.356864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18360.5 LOAD: AVG 0.329757 MAX 0.356864 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18360.5 LOAD: AVG 0.329757 MAX 0.349321 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18360.5 LDB: =============== DONE WITH MIGRATION ================ 18360.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40579000 -199.351 -110.25 23.9567 -110.25 371.089 -78.24 23.9567 -78.24 298.443 GPRESSURE: 40579000 -170.349 -105.276 192.496 -147.115 472.657 -223.146 -154.209 -217.382 215.122 PRESSAVG: 40579000 0.254556 52.8092 1.64662 52.8092 11.6115 -10.6324 1.64662 -10.6324 -6.28351 GPRESSAVG: 40579000 0.62562 54.0096 1.95799 52.258 10.7871 -11.2468 0.324048 -11.4859 -5.93613 TIMING: 40579000 CPU: 18362.7, 0.00972098/step Wall: 18362.7, 0.00972098/step, 25.4393 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40579000 1847.8137 10399.1607 6918.9284 103.1390 -81037.0761 322.9879 0.0000 0.0000 24391.2342 -37053.8124 309.9670 -61445.0466 -36864.7960 309.7763 156.7272 172.4767 349851.0890 1.8608 1.8255 PRESSURE: 40579500 31.0067 -112.571 36.5729 -112.571 67.3312 -233.914 36.5729 -233.914 -241.002 GPRESSURE: 40579500 228.236 -24.7603 93.4966 -1.82512 89.1318 -355.014 18.0856 -241.428 -342.158 PRESSAVG: 40579500 -76.3404 1.8115 4.51206 1.8115 6.6288 -10.123 4.51206 -10.123 1.66481 GPRESSAVG: 40579500 -74.599 0.418467 4.33526 2.32586 6.69268 -9.02678 4.08089 -8.71232 1.77669 TIMING: 40579500 CPU: 18367.6, 0.00965238/step Wall: 18367.6, 0.00965238/step, 25.2584 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40579500 1886.0944 10448.7410 6944.5179 97.9348 -81522.4952 687.0285 0.0000 0.0000 24489.3993 -36968.7792 311.2145 -61458.1785 -36787.0727 310.0140 -47.5546 -8.2634 350661.5599 -22.6823 -22.0432 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 -190.263 -235.079 -144.947 -235.079 133.687 -183.503 -144.947 -183.503 408.713 GPRESSURE: 40580000 -156.316 -298.329 -35.3485 -63.3285 208.385 -107.22 -228.172 -245.151 384.033 PRESSAVG: 40580000 -5.0528 23.8549 -11.314 23.8549 -6.6077 32.2624 -11.314 32.2624 37.3373 GPRESSAVG: 40580000 -5.64813 23.9962 -13.6487 26.8236 -6.78288 31.672 -14.4255 32.9492 38.178 TIMING: 40580000 CPU: 18372.5, 0.00978899/step Wall: 18372.5, 0.009789/step, 25.6145 hours remaining, 3902.511719 MB of memory 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 1927.6608 10463.2810 6930.6370 89.9656 -81167.6856 635.4808 0.0000 0.0000 24374.6792 -36745.9813 309.7566 -61120.6604 -36569.7770 310.8653 117.3792 145.3670 349841.3886 8.5589 8.5823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40580000 LDB: ============= START OF LOAD BALANCING ============== 18375.6 LDB: ============== END OF LOAD BALANCING =============== 18375.6 LDB: =============== DONE WITH MIGRATION ================ 18375.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18376 LDB: Largest compute 77 load 0.045134 is 13.6% of average load 0.331406 LDB: Average compute 0.012414 is 3.7% of average load 0.331406 LDB: TIME 18376 LOAD: AVG 0.331406 MAX 0.355482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18376 LOAD: AVG 0.331406 MAX 0.355482 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18376 LOAD: AVG 0.331406 MAX 0.350564 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18376 LDB: =============== DONE WITH MIGRATION ================ 18376 Info: useSync: 1 useProxySync: 0 PRESSURE: 40580500 111.516 -157.232 -164.795 -157.232 116.404 18.9463 -164.795 18.9463 -678.7 GPRESSURE: 40580500 -32.8572 -133.863 -229.893 -121.286 10.6072 136.43 -192.889 -38.2206 -379.023 PRESSAVG: 40580500 -75.0887 11.4541 -1.29425 11.4541 4.73077 0.464136 -1.29425 0.464136 1.96349 GPRESSAVG: 40580500 -74.7956 13.0612 -0.550894 11.0755 4.71408 2.10561 0.371955 0.93112 2.13173 TIMING: 40580500 CPU: 18377.3, 0.00968306/step Wall: 18377.3, 0.00968306/step, 25.336 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40580500 1928.5054 10466.5071 6863.6220 87.0797 -81090.5285 375.4440 0.0000 0.0000 24428.1855 -36941.1847 310.4366 -61369.3702 -36779.7773 310.0924 -150.2601 -133.7577 350903.1667 -22.7981 -22.6499 PRESSURE: 40581000 -105.417 16.3529 -57.9037 16.3529 -149.978 224.339 -57.9037 224.339 370.629 GPRESSURE: 40581000 48.1785 -70.5827 -215.481 -40.2728 -26.4483 167.687 40.3857 203.047 231.501 PRESSAVG: 40581000 -1.3708 -15.1361 -31.0085 -15.1361 48.3979 -2.9482 -31.0085 -2.94821 8.23455 GPRESSAVG: 40581000 -2.78561 -15.2654 -29.6195 -16.4354 48.0303 -5.29329 -30.7249 -3.12653 7.6533 TIMING: 40581000 CPU: 18382.2, 0.00972745/step Wall: 18382.2, 0.00972746/step, 25.4508 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40581000 1892.0965 10516.0481 6908.1779 97.3563 -80959.6026 310.6108 0.0000 0.0000 24486.8801 -36748.4328 311.1825 -61235.3130 -36561.3938 310.7628 38.4114 84.4104 349292.8562 18.4206 17.6327 PRESSURE: 40581500 -282.115 -229.439 -58.2266 -229.439 50.3872 161.098 -58.2266 161.098 -254.468 GPRESSURE: 40581500 -303.76 -159.875 -59.2666 -28.1309 43.3499 82.4319 -52.4885 242.516 -191.082 PRESSAVG: 40581500 -17.7129 -36.4163 12.2282 -36.4163 53.4791 25.8502 12.2282 25.8502 3.10367 GPRESSAVG: 40581500 -18.2267 -34.0695 14.6196 -35.2091 53.1985 26.4835 11.8412 25.0801 2.33061 TIMING: 40581500 CPU: 18387, 0.00975619/step Wall: 18387, 0.00975619/step, 25.5246 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40581500 1936.8619 10510.9613 6916.8939 86.2166 -81249.9109 417.0594 0.0000 0.0000 24518.8639 -36863.0539 311.5889 -61381.9178 -36689.2067 311.1657 -162.0654 -150.4972 349937.7889 12.9566 12.4342 LDB: ============= START OF LOAD BALANCING ============== 18391.2 LDB: ============== END OF LOAD BALANCING =============== 18391.2 LDB: =============== DONE WITH MIGRATION ================ 18391.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18391.6 LDB: Largest compute 2678 load 0.043638 is 13.2% of average load 0.330802 LDB: Average compute 0.012487 is 3.8% of average load 0.330802 LDB: TIME 18391.6 LOAD: AVG 0.330802 MAX 0.358361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18391.6 LOAD: AVG 0.330802 MAX 0.358361 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18391.6 LOAD: AVG 0.330802 MAX 0.349955 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18391.6 LDB: =============== DONE WITH MIGRATION ================ 18391.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40582000 559.119 158.914 -111.181 158.914 -99.6454 -148.231 -111.181 -148.231 402.931 GPRESSURE: 40582000 420.518 96.111 -91.7073 207.764 28.4113 -163.023 -4.68399 -94.0752 500.493 PRESSAVG: 40582000 14.2462 27.9311 -0.183729 27.9311 0.0663316 31.7548 -0.183729 31.7548 1.16221 GPRESSAVG: 40582000 15.1241 26.5319 -0.114137 28.2245 -1.77348 33.2598 -1.66546 31.9399 1.04703 TIMING: 40582000 CPU: 18391.9, 0.00968661/step Wall: 18391.9, 0.00968661/step, 25.3413 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40582000 1901.8931 10481.0246 6945.6313 87.3887 -81200.9569 455.6649 0.0000 0.0000 24374.0224 -36955.3320 309.7482 -61329.3544 -36785.6093 310.7508 287.4681 316.4742 350519.7827 5.1582 4.7992 PRESSURE: 40582500 -50.646 -189.544 -46.0652 -189.544 -332.686 264.108 -46.0652 264.108 -175.264 GPRESSURE: 40582500 -39.9686 -319.539 -27.2689 144.296 -255.21 184.969 20.7799 128.194 -111.465 PRESSAVG: 40582500 6.3527 -11.1377 -38.954 -11.1377 -51.012 -23.9851 -38.954 -23.9851 -10.1101 GPRESSAVG: 40582500 6.23448 -12.1876 -38.5741 -10.8608 -50.9391 -21.9741 -36.648 -25.8338 -10.0362 TIMING: 40582500 CPU: 18396.7, 0.0096772/step Wall: 18396.7, 0.00967719/step, 25.3153 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40582500 1884.5250 10584.7307 6871.2776 90.1565 -81067.2765 391.6298 0.0000 0.0000 24430.0003 -36814.9565 310.4596 -61244.9568 -36637.2500 311.1590 -186.1986 -135.5478 349376.3861 -18.2564 -18.2469 PRESSURE: 40583000 -18.0785 -157.899 -6.91705 -157.899 -5.7036 108.785 -6.91705 108.785 75.6176 GPRESSURE: 40583000 65.4449 -16.2547 23.7524 -49.3377 36.8002 77.6419 18.3278 49.6308 47.5256 PRESSAVG: 40583000 -37.5619 -45.3761 -29.5865 -45.3761 14.9874 -23.0192 -29.5865 -23.0192 27.402 GPRESSAVG: 40583000 -39.3519 -45.5263 -30.6237 -46.2089 16.0331 -23.9155 -31.0804 -24.6011 28.0673 TIMING: 40583000 CPU: 18401.5, 0.00964091/step Wall: 18401.5, 0.00964092/step, 25.219 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40583000 1888.2681 10392.6596 6886.1447 76.9323 -81325.7354 618.4152 0.0000 0.0000 24413.9139 -37049.4015 310.2552 -61463.3154 -36869.7496 310.9244 17.2785 49.9236 348937.7494 1.6092 1.5828 LDB: ============= START OF LOAD BALANCING ============== 18406.6 LDB: ============== END OF LOAD BALANCING =============== 18406.6 LDB: =============== DONE WITH MIGRATION ================ 18406.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18407 LDB: Largest compute 2678 load 0.042907 is 12.9% of average load 0.333003 LDB: Average compute 0.012485 is 3.7% of average load 0.333003 LDB: TIME 18407 LOAD: AVG 0.333003 MAX 0.381537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18407 LOAD: AVG 0.333003 MAX 0.381537 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18407 LOAD: AVG 0.333003 MAX 0.35246 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18407 LDB: =============== DONE WITH MIGRATION ================ 18407 Info: useSync: 1 useProxySync: 0 PRESSURE: 40583500 -1061.32 88.8189 -389.194 88.8189 -367.532 -136.497 -389.194 -136.497 -543.321 GPRESSURE: 40583500 -1030.85 57.5386 -311.098 101.969 -330.342 -101.036 -428.358 -196.261 -551.71 PRESSAVG: 40583500 41.3903 -4.36653 -5.79283 -4.36653 13.4576 58.536 -5.79283 58.536 -14.4146 GPRESSAVG: 40583500 40.932 -6.70038 -4.58386 -4.13185 12.6232 59.2129 -7.35733 59.7302 -14.4673 TIMING: 40583500 CPU: 18406.4, 0.00962417/step Wall: 18406.4, 0.00962417/step, 25.1739 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40583500 1965.8065 10377.2477 6870.2758 92.3710 -81191.9880 436.1049 0.0000 0.0000 24246.2934 -37203.8886 308.1251 -61450.1820 -37034.0205 310.0201 -657.3899 -637.6355 349643.2956 13.4777 13.0293 PRESSURE: 40584000 -377.622 378.079 38.4418 378.079 -190.233 414.695 38.4418 414.695 -81.3941 GPRESSURE: 40584000 -398.032 257.012 106.242 368.183 9.62007 455.211 -144.799 274.439 -163.868 PRESSAVG: 40584000 -20.5639 2.87476 -12.5762 2.87476 56.5985 44.6421 -12.5762 44.6421 -17.2292 GPRESSAVG: 40584000 -20.3335 3.14949 -14.2313 4.06255 57.4362 44.2728 -10.5048 45.1957 -19.0504 TIMING: 40584000 CPU: 18411.1, 0.0095372/step Wall: 18411.1, 0.0095372/step, 24.9451 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40584000 1906.9538 10526.4665 6891.6151 97.7912 -81342.7443 417.8054 0.0000 0.0000 24184.6154 -37317.4969 307.3412 -61502.1123 -37134.5480 308.9789 -216.4164 -184.0934 349517.3610 6.2685 6.0174 PRESSURE: 40584500 69.7324 -81.0238 -86.0791 -81.0238 434.056 -55.5749 -86.0791 -55.5749 189.499 GPRESSURE: 40584500 133.036 -67.7425 -95.2683 -78.0826 491.709 -101.19 -200.669 -163.997 151.889 PRESSAVG: 40584500 -34.8348 6.41329 -10.8556 6.41329 56.6844 39.5435 -10.8556 39.5435 -43.008 GPRESSAVG: 40584500 -34.2712 8.78786 -9.20766 5.43769 56.9714 39.3291 -11.1246 39.4683 -42.4437 TIMING: 40584500 CPU: 18416, 0.00966092/step Wall: 18416, 0.00966092/step, 25.2673 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40584500 1876.0958 10515.6157 6938.2401 86.0309 -81372.1619 522.3092 0.0000 0.0000 24493.4468 -36940.4234 311.2659 -61433.8702 -36755.2403 310.4209 231.0957 258.8781 349431.9687 -7.0528 -6.5812 LDB: ============= START OF LOAD BALANCING ============== 18422 LDB: ============== END OF LOAD BALANCING =============== 18422 LDB: =============== DONE WITH MIGRATION ================ 18422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18422.4 LDB: Largest compute 2465 load 0.044085 is 13.4% of average load 0.329961 LDB: Average compute 0.012446 is 3.8% of average load 0.329961 LDB: TIME 18422.4 LOAD: AVG 0.329961 MAX 0.356456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18422.4 LOAD: AVG 0.329961 MAX 0.356456 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18422.4 LOAD: AVG 0.329961 MAX 0.349467 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18422.4 LDB: =============== DONE WITH MIGRATION ================ 18422.4 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 -290.69 -148.827 -33.197 -148.827 -156.347 216.258 -33.197 216.258 14.8165 GPRESSURE: 40585000 -95.6936 -90.7635 54.0149 -151.658 -39.4892 392.886 -125.794 273.034 -186.38 PRESSAVG: 40585000 -0.615594 20.8314 49.3889 20.8314 49.7855 69.3559 49.3889 69.3559 24.8962 GPRESSAVG: 40585000 -0.733094 18.1806 48.8727 22.0453 49.8104 70.7905 51.942 70.792 23.469 TIMING: 40585000 CPU: 18420.8, 0.00964457/step Wall: 18420.8, 0.00964457/step, 25.2232 hours remaining, 3902.511719 MB of memory 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 1922.6619 10547.6548 6879.5051 85.4835 -81376.4295 562.3092 0.0000 0.0000 24228.6935 -37150.1214 307.9014 -61378.8149 -36975.9992 309.4307 -144.0734 -107.1877 350330.6835 24.6887 24.1821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40585000 PRESSURE: 40585500 -797.335 46.6835 99.5041 46.6835 -1194.15 -176.749 99.5041 -176.749 -409.75 GPRESSURE: 40585500 -878.609 67.1109 52.5427 142.678 -1100.07 -28.256 156.402 -145.792 -394.852 PRESSAVG: 40585500 -5.82743 9.36157 14.0588 9.36157 -8.55369 -18.1996 14.0588 -18.1996 -10.1202 GPRESSAVG: 40585500 -5.29782 9.6124 16.1086 9.32121 -8.00718 -18.7291 16.2167 -22.2967 -9.27892 TIMING: 40585500 CPU: 18425.6, 0.00973465/step Wall: 18425.6, 0.00973465/step, 25.4575 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40585500 1931.4302 10410.1020 6889.9354 84.3478 -81315.5239 496.1241 0.0000 0.0000 24314.1330 -37189.4515 308.9872 -61503.5845 -37015.1953 309.0586 -800.4115 -791.1758 349432.2524 -8.1671 -7.5280 PRESSURE: 40586000 -38.5323 -304.82 336.484 -304.82 -807.78 132.663 336.484 132.663 -690.92 GPRESSURE: 40586000 -65.744 -252.327 288.025 -182.822 -688.125 72.8093 432.167 176.324 -746.192 PRESSAVG: 40586000 7.29415 -15.1247 -52.0466 -15.1247 39.6409 59.9595 -52.0466 59.9595 25.1731 GPRESSAVG: 40586000 8.69261 -14.5133 -51.9196 -17.0014 37.639 60.3741 -52.7093 61.7741 26.0062 TIMING: 40586000 CPU: 18430.5, 0.00962516/step Wall: 18430.5, 0.00962516/step, 25.1698 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40586000 1952.0649 10549.6017 6929.4594 99.6496 -81580.2215 598.3368 0.0000 0.0000 24465.4561 -36985.6529 310.9102 -61451.1091 -36815.9233 309.9001 -512.4107 -500.0205 350528.9777 24.0361 24.1126 PRESSURE: 40586500 -313.21 148.379 -41.419 148.379 83.6985 -225.624 -41.419 -225.624 423.449 GPRESSURE: 40586500 -318.485 59.2523 -50.5036 179.28 76.7594 -96.7997 -28.9083 -146.925 458.366 PRESSAVG: 40586500 -1.43283 -7.99184 38.52 -7.99184 60.0595 11.1235 38.52 11.1235 19.7273 GPRESSAVG: 40586500 -2.68528 -8.0748 39.5249 -7.31587 58.9901 11.3123 38.7333 10.8603 18.9856 TIMING: 40586500 CPU: 18435.3, 0.00966176/step Wall: 18435.3, 0.00966176/step, 25.2642 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40586500 1865.6182 10339.5465 6892.4908 90.8795 -81595.7675 714.3723 0.0000 0.0000 24361.0983 -37331.7619 309.5840 -61692.8602 -37154.4713 309.6602 64.6458 72.2136 349718.3056 26.1180 25.0968 LDB: ============= START OF LOAD BALANCING ============== 18437.5 LDB: ============== END OF LOAD BALANCING =============== 18437.5 LDB: =============== DONE WITH MIGRATION ================ 18437.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18437.9 LDB: Largest compute 2465 load 0.048419 is 14.7% of average load 0.330500 LDB: Average compute 0.012480 is 3.8% of average load 0.330500 LDB: TIME 18437.9 LOAD: AVG 0.3305 MAX 0.354016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18437.9 LOAD: AVG 0.3305 MAX 0.354016 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18437.9 LOAD: AVG 0.3305 MAX 0.35005 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18437.9 LDB: =============== DONE WITH MIGRATION ================ 18437.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40587000 -398.217 -4.82515 -79.79 -4.82515 325.539 173.893 -79.79 173.893 -322.028 GPRESSURE: 40587000 -190.467 158.257 -158.298 138.567 300.297 191.115 22.1194 203.707 -320.313 PRESSAVG: 40587000 -65.4803 -25.0472 48.3529 -25.0472 40.2779 10.3181 48.3529 10.3181 -27.5758 GPRESSAVG: 40587000 -66.578 -24.5624 48.9037 -24.4863 42.3061 9.44674 47.9171 11.7799 -27.1417 TIMING: 40587000 CPU: 18440.1, 0.00965389/step Wall: 18440.1, 0.00965389/step, 25.2422 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40587000 1948.6861 10544.9758 6937.1042 84.9805 -81716.0924 666.8916 0.0000 0.0000 24391.0083 -37142.4458 309.9641 -61533.4541 -36965.4988 309.7958 -131.5685 -70.1610 350567.8311 -17.5928 -17.1379 PRESSURE: 40587500 365.669 282.201 -67.8484 282.201 568.54 -423.644 -67.8484 -423.644 873.679 GPRESSURE: 40587500 449.299 242.59 193.66 290.348 502.56 -395.897 90.5253 -215.306 904.216 PRESSAVG: 40587500 15.6076 -23.725 27.8048 -23.725 -51.8155 38.095 27.8048 38.095 20.4417 GPRESSAVG: 40587500 18.1797 -23.6943 28.7805 -25.2501 -52.6681 38.6001 27.7082 39.4451 19.3249 TIMING: 40587500 CPU: 18444.9, 0.00965635/step Wall: 18444.9, 0.00965635/step, 25.2473 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40587500 1887.7563 10285.2573 6935.2697 95.1471 -81627.6258 772.8851 0.0000 0.0000 24539.9726 -37111.3379 311.8572 -61651.3105 -36934.3567 310.5800 602.6289 618.6915 348212.3653 -5.2554 -5.0545 PRESSURE: 40588000 -203.728 -146.778 -234.698 -146.778 -44.4106 -219.955 -234.698 -219.955 -1006.74 GPRESSURE: 40588000 -238.868 -89.3302 -138.996 -172.562 -34.7035 -211.534 -240.401 38.1707 -891.223 PRESSAVG: 40588000 19.0567 -20.609 8.85303 -20.609 -35.2448 20.465 8.85303 20.465 -5.67916 GPRESSAVG: 40588000 18.7858 -21.6695 8.68847 -19.9422 -33.9276 19.5072 8.97279 21.0272 -5.71335 TIMING: 40588000 CPU: 18449.8, 0.00967957/step Wall: 18449.8, 0.00967957/step, 25.3067 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40588000 1996.3469 10562.3786 6873.6104 94.1095 -81612.7654 592.6024 0.0000 0.0000 24318.8492 -37174.8683 309.0471 -61493.7175 -36999.7939 310.5106 -418.2933 -388.2649 350120.8135 -7.2891 -6.9517 LDB: ============= START OF LOAD BALANCING ============== 18452.9 LDB: ============== END OF LOAD BALANCING =============== 18452.9 LDB: =============== DONE WITH MIGRATION ================ 18453 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18453.3 LDB: Largest compute 112 load 0.042633 is 12.9% of average load 0.330134 LDB: Average compute 0.012478 is 3.8% of average load 0.330134 LDB: TIME 18453.3 LOAD: AVG 0.330134 MAX 0.357755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18453.3 LOAD: AVG 0.330134 MAX 0.357755 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18453.3 LOAD: AVG 0.330134 MAX 0.349732 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18453.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18453.3 PRESSURE: 40588500 -477.594 -93.9374 -88.1989 -93.9374 -95.9942 -79.4374 -88.1989 -79.4374 55.9109 GPRESSURE: 40588500 -346.999 -12.0794 82.7193 -126.328 -21.9607 -27.6635 -271.488 68.5404 -65.1717 PRESSAVG: 40588500 -61.8011 -50.4924 4.92712 -50.4924 7.93019 -2.1344 4.92712 -2.1344 -15.0008 GPRESSAVG: 40588500 -61.5793 -48.817 4.43048 -51.5153 8.1791 -2.89398 5.88397 -2.2936 -15.9301 TIMING: 40588500 CPU: 18454.7, 0.00977089/step Wall: 18454.7, 0.00977089/step, 25.5441 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40588500 1897.3473 10505.4188 6886.0082 90.8376 -81454.4883 517.5706 0.0000 0.0000 24444.8837 -37112.4223 310.6488 -61557.3059 -36924.4876 310.6577 -172.5593 -144.7106 349410.6414 -22.9572 -23.1101 PRESSURE: 40589000 678.777 241.26 192.441 241.26 65.1934 -446.951 192.441 -446.951 158.496 GPRESSURE: 40589000 618.165 246.94 160.801 232.029 192.929 -390.604 210.649 -310.06 195.838 PRESSAVG: 40589000 -81.6286 -39.0778 6.00294 -39.0778 61.8047 8.53586 6.00294 8.53586 -15.3804 GPRESSAVG: 40589000 -80.0816 -40.886 7.08595 -38.9181 60.7738 10.9381 4.4162 6.96547 -15.7384 TIMING: 40589000 CPU: 18459.6, 0.00978377/step Wall: 18459.6, 0.00978377/step, 25.5764 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40589000 1895.3590 10494.7670 6839.6001 91.5400 -81573.9297 665.5594 0.0000 0.0000 24604.2160 -36982.8883 312.6736 -61587.1043 -36791.9288 310.4556 300.8222 335.6439 349301.8144 -11.7348 -11.6821 PRESSURE: 40589500 95.8625 243.952 -295.996 243.952 -164.802 216.957 -295.996 216.957 -342.712 GPRESSURE: 40589500 201.091 198.24 -69.636 67.3104 -179.123 217.881 -175.827 255.488 -332.715 PRESSAVG: 40589500 -32.7872 -58.616 -6.01103 -58.616 14.6201 53.1521 -6.01103 53.1521 33.6694 GPRESSAVG: 40589500 -32.53 -57.1574 -5.50674 -57.9699 15.1615 53.3573 -6.20716 54.5763 31.3634 TIMING: 40589500 CPU: 18464.4, 0.00973795/step Wall: 18464.4, 0.00973795/step, 25.4553 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40589500 1924.3074 10667.7431 6911.4528 95.7055 -81456.6467 627.1902 0.0000 0.0000 24347.0004 -36883.2472 309.4048 -61230.2476 -36708.6286 310.7281 -137.2172 -103.5822 350206.6550 5.1675 4.6650 LDB: ============= START OF LOAD BALANCING ============== 18468.6 LDB: ============== END OF LOAD BALANCING =============== 18468.6 LDB: =============== DONE WITH MIGRATION ================ 18468.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18469 LDB: Largest compute 78 load 0.043779 is 13.3% of average load 0.329271 LDB: Average compute 0.012455 is 3.8% of average load 0.329271 LDB: TIME 18469 LOAD: AVG 0.329271 MAX 0.361139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18469 LOAD: AVG 0.329271 MAX 0.361139 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18469 LOAD: AVG 0.329271 MAX 0.348458 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18469 LDB: =============== DONE WITH MIGRATION ================ 18469 Info: useSync: 1 useProxySync: 0 PRESSURE: 40590000 506.144 -25.5578 -369.375 -25.5578 113.01 80.461 -369.375 80.461 250.548 GPRESSURE: 40590000 328.423 115.444 -258.035 45.7745 326.082 -17.3761 -375.092 122.437 271.102 PRESSAVG: 40590000 -37.0075 -54.2011 -41.375 -54.2011 19.7989 67.7579 -41.375 67.7579 -8.57018 GPRESSAVG: 40590000 -37.444 -55.1536 -42.3073 -51.8908 20.7938 68.3106 -40.634 66.7245 -6.09187 TIMING: 40590000 CPU: 18469.3, 0.00977004/step Wall: 18469.3, 0.00977004/step, 25.5378 hours remaining, 3902.511719 MB of memory 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 1947.0845 10557.3464 6875.4435 94.0174 -81686.6764 833.7032 0.0000 0.0000 24537.3730 -36841.7084 311.8241 -61379.0815 -36660.6820 312.0523 289.9010 308.5355 349269.4434 -8.5930 -7.5807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40590000 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: 40590500 233.801 216.719 -417.103 216.719 -20.2856 97.5063 -417.103 97.5063 -155.374 GPRESSURE: 40590500 250.639 251.269 -405.855 256.184 -42.1049 53.3756 -370.172 50.4699 -122.353 PRESSAVG: 40590500 -32.351 -14.5012 -23.6123 -14.5012 35.6026 51.0224 -23.6123 51.0224 11.4384 GPRESSAVG: 40590500 -32.4902 -12.9771 -23.1368 -15.2408 35.1618 50.9129 -23.7945 50.212 13.4601 TIMING: 40590500 CPU: 18474.2, 0.00966524/step Wall: 18474.2, 0.00966524/step, 25.2625 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40590500 1916.0274 10567.1625 6841.1554 88.5484 -81884.5813 767.3271 0.0000 0.0000 24297.9137 -37406.4468 308.7810 -61704.3605 -37232.2915 309.2178 19.3806 28.7271 348993.4249 4.8967 5.3772 PRESSURE: 40591000 227.431 29.7596 -228.394 29.7596 545.337 -130.943 -228.394 -130.943 136.753 GPRESSURE: 40591000 244.183 -188.904 -190.145 102.284 480.827 -156.902 -170.02 80.8819 237.812 PRESSAVG: 40591000 -76.5772 -82.4414 -3.83123 -82.4414 37.7351 37.3062 -3.83123 37.3062 17.2826 GPRESSAVG: 40591000 -75.9292 -84.1698 -4.43865 -81.6627 38.6879 34.2318 -3.26659 36.7466 15.7431 TIMING: 40591000 CPU: 18479, 0.00965572/step Wall: 18479, 0.00965572/step, 25.2363 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40591000 1888.8810 10495.5839 6884.1366 99.5197 -81934.0668 863.5262 0.0000 0.0000 24302.3733 -37400.0460 308.8377 -61702.4193 -37232.0817 308.8633 303.1736 320.9404 350528.4481 -7.1865 -7.1660 LDB: ============= START OF LOAD BALANCING ============== 18484 LDB: ============== END OF LOAD BALANCING =============== 18484 LDB: =============== DONE WITH MIGRATION ================ 18484 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18484.4 LDB: Largest compute 2465 load 0.043491 is 13.2% of average load 0.329972 LDB: Average compute 0.012476 is 3.8% of average load 0.329972 LDB: TIME 18484.4 LOAD: AVG 0.329972 MAX 0.353409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18484.4 LOAD: AVG 0.329972 MAX 0.353409 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18484.4 LOAD: AVG 0.329972 MAX 0.349079 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18484.4 LDB: =============== DONE WITH MIGRATION ================ 18484.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40591500 734.349 -192.233 3.8808 -192.233 354.335 -19.092 3.8808 -19.092 500.616 GPRESSURE: 40591500 740.189 -280.452 -12.6722 -96.0204 399.731 -38.7806 79.4479 -142.781 492.725 PRESSAVG: 40591500 -9.00113 -37.8229 39.9851 -37.8229 7.63323 7.70907 39.9851 7.70907 30.4227 GPRESSAVG: 40591500 -8.92594 -38.5322 39.2865 -38.1641 6.39598 7.92148 39.2448 7.69315 28.5935 TIMING: 40591500 CPU: 18483.8, 0.00961736/step Wall: 18483.8, 0.00961736/step, 25.1347 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40591500 1841.8535 10545.2537 6853.4831 92.8146 -81718.3313 840.6925 0.0000 0.0000 24362.4230 -37181.8109 309.6008 -61544.2339 -37015.3659 309.4810 529.7668 544.2149 349193.9044 9.6849 8.6878 PRESSURE: 40592000 -132.414 244.608 -92.9717 244.608 -84.3747 -81.2448 -92.9717 -81.2448 116.684 GPRESSURE: 40592000 -151.572 348.413 -41.1846 254.308 -61.8553 -37.77 -216.298 -230.837 170.313 PRESSAVG: 40592000 -8.13813 -27.8375 -14.6161 -27.8375 12.9599 57.7375 -14.6161 57.7375 9.23476 GPRESSAVG: 40592000 -8.67198 -27.833 -13.2873 -26.9249 14.8634 58.6846 -14.9611 57.0828 9.87919 TIMING: 40592000 CPU: 18488.6, 0.00959283/step Wall: 18488.6, 0.00959283/step, 25.0693 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40592000 1872.0247 10533.6401 6951.3783 92.6069 -81261.0956 483.2440 0.0000 0.0000 24101.9931 -37226.2086 306.2913 -61328.2017 -37050.2513 309.3724 -33.3681 -14.3714 349851.1118 4.6855 5.3569 PRESSURE: 40592500 271.554 213.189 -9.85682 213.189 -104.762 -261.799 -9.85682 -261.799 -34.7888 GPRESSURE: 40592500 196.593 279.352 -84.5267 194.868 -22.9934 -123.665 209.677 21.9616 -25.0556 PRESSAVG: 40592500 -11.7897 -35.4912 -1.09776 -35.4912 13.3646 13.2401 -1.09776 13.2401 -17.5831 GPRESSAVG: 40592500 -10.9783 -36.244 -0.267225 -33.3154 13.4142 13.543 0.120333 12.6169 -17.453 TIMING: 40592500 CPU: 18493.4, 0.00960676/step Wall: 18493.4, 0.00960676/step, 25.1043 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40592500 1911.6938 10476.2183 6887.8115 87.7143 -81386.8260 435.0448 0.0000 0.0000 24074.4797 -37513.8636 305.9416 -61588.3434 -37336.0972 308.8200 44.0013 49.5148 349127.5045 -5.3361 -5.0057 LDB: ============= START OF LOAD BALANCING ============== 18499.4 LDB: ============== END OF LOAD BALANCING =============== 18499.4 LDB: =============== DONE WITH MIGRATION ================ 18499.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18499.8 LDB: Largest compute 2678 load 0.041678 is 12.5% of average load 0.332167 LDB: Average compute 0.012473 is 3.8% of average load 0.332167 LDB: TIME 18499.8 LOAD: AVG 0.332167 MAX 0.357493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18499.8 LOAD: AVG 0.332167 MAX 0.357493 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18499.8 LOAD: AVG 0.332167 MAX 0.349839 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18499.8 LDB: =============== DONE WITH MIGRATION ================ 18499.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40593000 -290.267 -122.129 -231.645 -122.129 501.882 -167.495 -231.645 -167.495 -169.505 GPRESSURE: 40593000 -217.626 -162.577 -92.1237 -29.4303 527.244 -0.573632 -85.4982 -99.1055 -233.533 PRESSAVG: 40593000 18.8415 -26.0043 10.1929 -26.0043 29.1737 -21.6736 10.1929 -21.6736 4.20303 GPRESSAVG: 40593000 19.4042 -26.0175 10.1157 -27.3718 29.0626 -21.0339 12.1973 -20.9589 3.86362 TIMING: 40593000 CPU: 18498.2, 0.00962959/step Wall: 18498.2, 0.00962958/step, 25.1626 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40593000 1845.2867 10531.8847 6877.6508 87.9391 -81221.8100 278.0452 0.0000 0.0000 24353.9291 -37247.0745 309.4929 -61601.0035 -37075.1518 308.5474 14.0366 25.3621 349345.2792 17.4061 17.4435 PRESSURE: 40593500 -147.416 -320.235 20.1115 -320.235 -288.482 59.0596 20.1115 59.0596 513.247 GPRESSURE: 40593500 -50.1248 -320.811 -94.1496 -293.506 -296.197 -45.0773 124.005 235.061 458.802 PRESSAVG: 40593500 -25.7226 -14.8714 3.48352 -14.8714 26.0045 -68.5525 3.48352 -68.5525 9.79149 GPRESSAVG: 40593500 -27.1508 -15.6053 4.50664 -16.6896 26.8374 -69.6668 3.19395 -68.1294 10.5687 TIMING: 40593500 CPU: 18503, 0.00965165/step Wall: 18503, 0.00965165/step, 25.2189 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40593500 1902.8723 10310.7841 6916.9503 93.6388 -81382.8705 599.8991 0.0000 0.0000 24303.5252 -37255.2008 308.8524 -61558.7260 -37060.9910 310.0167 25.7830 37.4933 351253.1271 3.3578 3.4184 PRESSURE: 40594000 -92.3712 54.863 151.683 54.863 -158.383 82.6552 151.683 82.6552 222.926 GPRESSURE: 40594000 -45.4862 -88.777 131.663 53.729 -89.9264 -103.52 109.297 133.247 157.839 PRESSAVG: 40594000 50.1226 -4.89644 5.50877 -4.89644 -51.4305 28.4492 5.50877 28.4492 6.10021 GPRESSAVG: 40594000 52.1007 -6.15214 3.81859 -4.36165 -51.8648 26.6465 7.215 24.9754 7.13222 TIMING: 40594000 CPU: 18507.9, 0.00968161/step Wall: 18507.9, 0.00968162/step, 25.2959 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40594000 1919.1488 10422.0672 6910.1955 74.4702 -81452.6694 545.6185 0.0000 0.0000 24399.0615 -37182.1078 310.0664 -61581.1693 -37000.6439 309.5255 -9.2759 7.4755 351488.2187 1.5974 2.4560 PRESSURE: 40594500 94.0049 -84.409 230.651 -84.409 -409.652 50.9783 230.651 50.9783 269.839 GPRESSURE: 40594500 77.4117 29.1425 127.849 -147.021 -384.704 41.7498 313.207 -1.82208 302.367 PRESSAVG: 40594500 -15.5092 12.5809 -42.6183 12.5809 -8.47236 -6.04046 -42.6183 -6.04046 6.55173 GPRESSAVG: 40594500 -16.4751 11.8291 -40.9807 11.0477 -7.31924 -6.3789 -42.9987 -4.34792 6.10645 TIMING: 40594500 CPU: 18512.7, 0.00965475/step Wall: 18512.7, 0.00965475/step, 25.2244 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40594500 1892.4425 10476.8957 6893.7166 103.0754 -81227.4308 472.7082 0.0000 0.0000 24374.3368 -37014.2555 309.7522 -61388.5924 -36839.3116 309.9869 -15.2694 -1.6417 352328.6774 -5.8099 -5.8960 LDB: ============= START OF LOAD BALANCING ============== 18514.9 LDB: ============== END OF LOAD BALANCING =============== 18514.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18514.9 LDB: ============= START OF LOAD BALANCING ============== 18515.3 LDB: Largest compute 2704 load 0.042887 is 13.1% of average load 0.328602 LDB: Average compute 0.012412 is 3.8% of average load 0.328602 LDB: TIME 18515.3 LOAD: AVG 0.328602 MAX 0.354439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18515.3 LOAD: AVG 0.328602 MAX 0.354439 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18515.3 LOAD: AVG 0.328602 MAX 0.347914 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18515.3 LDB: =============== DONE WITH MIGRATION ================ 18515.3 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 PRESSURE: 40595000 -299.868 4.46578 86.8557 4.46578 27.8313 -135.139 86.8557 -135.139 -13.7795 GPRESSURE: 40595000 -120.203 234.765 -41.856 136.792 40.6129 -26.1992 261.097 -76.2858 -139.683 PRESSAVG: 40595000 27.8007 -16.2414 -18.7882 -16.2414 -16.3 9.42679 -18.7882 9.42679 6.09185 GPRESSAVG: 40595000 29.4992 -15.2082 -18.7668 -16.7301 -16.9248 8.65708 -18.3323 7.65126 8.3717 TIMING: 40595000 CPU: 18517.6, 0.00973237/step Wall: 18517.6, 0.00973237/step, 25.4258 hours remaining, 3902.511719 MB of memory 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 1899.8605 10559.8183 6875.3520 103.8158 -81543.9762 555.5255 0.0000 0.0000 24362.9476 -37186.6566 309.6075 -61549.6041 -37021.6445 309.6619 -95.2719 -73.0912 348924.9231 5.8642 6.9820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40595000 WRITING VELOCITIES TO RESTART FILE AT STEP 40595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40595500 320.951 383.165 -62.9569 383.165 22.723 95.6765 -62.9569 95.6765 63.7215 GPRESSURE: 40595500 354.132 281.577 -62.8206 268.618 4.34643 -78.3521 -234.603 199.73 95.5384 PRESSAVG: 40595500 39.0638 83.597 -63.0842 83.597 -6.59807 22.6108 -63.0842 22.6108 16.4164 GPRESSAVG: 40595500 40.3755 83.1776 -62.6224 84.9543 -6.17618 24.3084 -65.0311 21.6973 17.0808 TIMING: 40595500 CPU: 18522.5, 0.00983392/step Wall: 18522.5, 0.00983392/step, 25.6898 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40595500 1917.7540 10546.6138 6932.3321 94.9640 -81459.2500 568.5597 0.0000 0.0000 24341.0638 -37057.9625 309.3294 -61399.0264 -36875.1758 309.7121 135.7986 151.3388 349502.7473 16.2940 17.0934 PRESSURE: 40596000 13.0579 146.788 5.44808 146.788 -247.696 143.504 5.44808 143.504 31.8911 GPRESSURE: 40596000 36.7717 272.059 -94.7388 187.51 -235.112 -79.0749 60.319 121.086 25.3203 PRESSAVG: 40596000 13.8137 57.092 -51.1555 57.092 22.2319 -62.1697 -51.1555 -62.1697 4.68263 GPRESSAVG: 40596000 15.4389 58.1361 -51.6446 57.6231 22.6665 -62.4075 -49.978 -61.9681 5.03119 TIMING: 40596000 CPU: 18527.3, 0.00967921/step Wall: 18527.3, 0.00967921/step, 25.2842 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40596000 1893.1383 10371.2989 6982.3584 88.9867 -81470.9767 613.0895 0.0000 0.0000 24532.0290 -36990.0758 311.7562 -61522.1048 -36816.7791 310.4378 -67.5822 -57.6732 351161.7143 13.5761 14.3789 LDB: ============= START OF LOAD BALANCING ============== 18530.5 LDB: ============== END OF LOAD BALANCING =============== 18530.5 LDB: =============== DONE WITH MIGRATION ================ 18530.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18530.9 LDB: Largest compute 77 load 0.047612 is 14.5% of average load 0.329287 LDB: Average compute 0.012431 is 3.8% of average load 0.329287 LDB: TIME 18530.9 LOAD: AVG 0.329287 MAX 0.356931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18530.9 LOAD: AVG 0.329287 MAX 0.356931 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18530.9 LOAD: AVG 0.329287 MAX 0.34885 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18530.9 LDB: =============== DONE WITH MIGRATION ================ 18530.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40596500 272.858 -245.115 204.483 -245.115 -21.4901 173.611 204.483 173.611 263.157 GPRESSURE: 40596500 409.582 -277.812 295.083 -163.43 11.6349 186.215 67.4508 7.58111 82.8776 PRESSAVG: 40596500 -13.7071 12.2986 26.2318 12.2986 25.1364 34.2681 26.2318 34.2681 1.96353 GPRESSAVG: 40596500 -12.5048 10.1071 25.9018 12.7098 24.1222 33.8253 25.4986 33.7026 1.47366 TIMING: 40596500 CPU: 18532.2, 0.00972742/step Wall: 18532.2, 0.00972742/step, 25.4088 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40596500 1947.6574 10454.4322 6925.3034 83.4769 -81838.3628 865.6185 0.0000 0.0000 24508.0071 -37053.8673 311.4509 -61561.8744 -36875.0831 310.6466 171.5082 168.0315 350129.6076 4.4643 4.3637 PRESSURE: 40597000 -189.242 33.8304 390.733 33.8304 -44.9171 -10.7532 390.733 -10.7532 -262.829 GPRESSURE: 40597000 -75.5186 14.1067 312.71 170.91 -9.02116 121.592 435.446 -182.777 -300.261 PRESSAVG: 40597000 9.10285 56.171 45.0293 56.171 -36.4961 44.6988 45.0293 44.6988 -17.9202 GPRESSAVG: 40597000 6.1867 57.8063 43.3916 57.3607 -35.5691 44.3736 46.8011 44.3931 -18.0583 TIMING: 40597000 CPU: 18537, 0.00964917/step Wall: 18537, 0.00964917/step, 25.2031 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40597000 1871.7746 10379.8111 6905.5171 101.9002 -81436.9610 549.1277 0.0000 0.0000 24599.5450 -37029.2853 312.6142 -61628.8303 -36840.9300 310.6470 -165.6626 -128.2671 350535.1039 -15.1045 -15.8135 PRESSURE: 40597500 -341.67 -42.4536 -127.215 -42.4536 -14.2763 158.949 -127.215 158.949 162.976 GPRESSURE: 40597500 -181.414 -15.9624 -14.1257 66.1717 -172.484 107.729 -59.6297 282.015 153.083 PRESSAVG: 40597500 2.49881 3.28275 -8.16173 3.28275 -47.3143 22.5712 -8.16173 22.5712 -17.9658 GPRESSAVG: 40597500 2.9262 1.46989 -7.54925 2.91727 -47.4349 23.6288 -8.15101 22.8706 -18.5928 TIMING: 40597500 CPU: 18541.8, 0.00962438/step Wall: 18541.8, 0.00962438/step, 25.137 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40597500 1908.5466 10397.4534 6929.8292 82.5685 -81369.0224 558.3333 0.0000 0.0000 24530.8981 -36961.3932 311.7418 -61492.2914 -36779.0517 310.2259 -64.3233 -66.9386 349344.8590 -20.9271 -21.0338 LDB: ============= START OF LOAD BALANCING ============== 18545.9 LDB: ============== END OF LOAD BALANCING =============== 18545.9 LDB: =============== DONE WITH MIGRATION ================ 18545.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18546.3 LDB: Largest compute 77 load 0.044677 is 13.6% of average load 0.329180 LDB: Average compute 0.012457 is 3.8% of average load 0.329180 LDB: TIME 18546.3 LOAD: AVG 0.32918 MAX 0.35089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18546.3 LOAD: AVG 0.32918 MAX 0.35089 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18546.3 LOAD: AVG 0.32918 MAX 0.348733 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18546.3 LDB: =============== DONE WITH MIGRATION ================ 18546.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40598000 -202.627 -185.138 129.571 -185.138 -229.164 -102.189 129.571 -102.189 42.561 GPRESSURE: 40598000 15.82 -106.96 45.0346 -179.31 -226.449 -189.756 104.373 -115.567 -21.9745 PRESSAVG: 40598000 28.9051 51.0085 -61.9403 51.0085 11.3322 83.0272 -61.9403 83.0272 -13.8078 GPRESSAVG: 40598000 27.713 50.9139 -61.1264 50.7691 12.2254 84.0466 -62.1359 85.078 -14.1026 TIMING: 40598000 CPU: 18546.6, 0.00963502/step Wall: 18546.6, 0.00963502/step, 25.1635 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40598000 2006.3307 10483.6258 6913.7396 86.9445 -81325.6215 568.4660 0.0000 0.0000 24526.4242 -36740.0907 311.6850 -61266.5149 -36555.2873 311.1535 -129.7433 -77.5344 350778.8251 8.8099 8.6119 PRESSURE: 40598500 -168.199 -233.136 -72.149 -233.136 -347.496 -191.721 -72.149 -191.721 -6.40842 GPRESSURE: 40598500 -102.64 -97.4728 -160.54 -51.2177 -295.156 -267.722 -108.203 -59.9743 -32.5048 PRESSAVG: 40598500 -22.6881 18.0877 -94.937 18.0877 -18.4195 -31.5654 -94.937 -31.5654 -11.1893 GPRESSAVG: 40598500 -22.4242 17.5011 -96.5815 21.1694 -18.7928 -30.9417 -96.0421 -32.237 -12.2021 TIMING: 40598500 CPU: 18551.5, 0.00965592/step Wall: 18551.5, 0.00965593/step, 25.2167 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40598500 1939.2916 10417.6531 6954.2734 88.6465 -81141.3535 572.7500 0.0000 0.0000 24521.5773 -36647.1616 311.6234 -61168.7389 -36470.7990 311.3761 -174.0346 -143.4335 350762.6310 -17.4323 -17.8064 PRESSURE: 40599000 267.755 32.4216 -524.542 32.4216 110.77 -156.585 -524.542 -156.585 -298.689 GPRESSURE: 40599000 282.343 0.11515 -558.03 3.29961 148.132 -237.385 -408.532 22.0611 -271.171 PRESSAVG: 40599000 -21.8972 -13.4702 -23.6779 -13.4702 42.1154 -16.3897 -23.6779 -16.3897 -6.26144 GPRESSAVG: 40599000 -20.3222 -12.4173 -23.1137 -16.3383 43.2491 -15.0035 -23.4648 -16.1498 -6.96675 TIMING: 40599000 CPU: 18556.3, 0.00961354/step Wall: 18556.3, 0.00961354/step, 25.1047 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40599000 1902.7020 10451.9018 6920.3380 86.0688 -81452.1806 716.6404 0.0000 0.0000 24610.3972 -36764.1324 312.7521 -61374.5296 -36572.9803 311.4778 26.6121 53.1015 351067.4948 4.6522 5.3201 LDB: ============= START OF LOAD BALANCING ============== 18561.4 LDB: ============== END OF LOAD BALANCING =============== 18561.4 LDB: =============== DONE WITH MIGRATION ================ 18561.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18561.7 LDB: Largest compute 77 load 0.043578 is 13.2% of average load 0.329993 LDB: Average compute 0.012446 is 3.8% of average load 0.329993 LDB: TIME 18561.8 LOAD: AVG 0.329993 MAX 0.354125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18561.8 LOAD: AVG 0.329993 MAX 0.354125 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18561.8 LOAD: AVG 0.329993 MAX 0.349168 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18561.8 LDB: =============== DONE WITH MIGRATION ================ 18561.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40599500 -463.827 -169.023 44.9995 -169.023 115.527 -52.9698 44.9995 -52.9698 -686.993 GPRESSURE: 40599500 -482.162 -136.61 -36.3634 -454.653 68.6651 -117.598 56.3328 -37.3372 -569.298 PRESSAVG: 40599500 1.31801 -42.1058 -20.2352 -42.1058 5.5692 10.3269 -20.2352 10.3269 6.42699 GPRESSAVG: 40599500 1.92508 -42.0492 -20.2271 -45.0922 5.02492 8.28489 -23.0494 10.812 6.66548 TIMING: 40599500 CPU: 18561.1, 0.00970003/step Wall: 18561.1, 0.00970003/step, 25.3292 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40599500 1890.3745 10505.0541 6962.6479 86.4146 -81003.8072 458.4197 0.0000 0.0000 24324.4648 -36776.4315 309.1185 -61100.8963 -36603.4849 311.9055 -345.0979 -327.5981 352691.2635 4.4381 4.5385 WRITING COORDINATES TO DCD FILE AT STEP 40600000 WRITING COORDINATES TO RESTART FILE AT STEP 40600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40600000 446.36 -459.117 420.765 -459.117 430.868 128.761 420.765 128.761 1256.1 GPRESSURE: 40600000 608.952 -436.341 260.214 -483.829 463.275 13.5392 305.918 102.157 1149.26 PRESSAVG: 40600000 -22.3291 -8.94863 -36.1016 -8.94863 36.923 4.07578 -36.1016 4.07578 -3.12533 GPRESSAVG: 40600000 -22.1043 -9.28529 -35.1768 -8.33829 38.0313 3.29509 -35.1923 2.47725 -3.96685 TIMING: 40600000 CPU: 18566, 0.00970926/step Wall: 18566, 0.00970925/step, 25.3519 hours remaining, 3902.511719 MB of memory 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 1845.0585 10392.0117 6945.5229 102.0582 -81684.5238 897.4002 0.0000 0.0000 24462.7366 -37039.7357 310.8756 -61502.4724 -36863.5296 310.6527 711.1078 740.4946 349564.4235 3.8229 3.9867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40600000 WRITING VELOCITIES TO RESTART FILE AT STEP 40600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40600500 324.149 -143.672 191.614 -143.672 311.028 -72.003 191.614 -72.003 453.749 GPRESSURE: 40600500 401.527 -62.352 186.817 -184.29 243.19 47.9963 284.265 -299.166 508.451 PRESSAVG: 40600500 13.9574 3.67443 12.2302 3.67443 -11.3714 -44.5976 12.2302 -44.5976 -12.3404 GPRESSAVG: 40600500 13.9061 5.49841 12.2605 2.67725 -10.6482 -43.9501 10.1427 -46.0917 -11.3616 TIMING: 40600500 CPU: 18570.8, 0.00965763/step Wall: 18570.8, 0.00965764/step, 25.2158 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40600500 1850.3070 10433.3379 6993.6401 94.3082 -81428.1238 596.2962 0.0000 0.0000 24643.6998 -36816.5344 313.1753 -61460.2342 -36631.7292 310.5562 362.9756 384.3894 350550.5787 -3.2515 -2.7012 LDB: ============= START OF LOAD BALANCING ============== 18576.8 LDB: ============== END OF LOAD BALANCING =============== 18576.8 LDB: =============== DONE WITH MIGRATION ================ 18576.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18577.2 LDB: Largest compute 77 load 0.042992 is 13.0% of average load 0.329956 LDB: Average compute 0.012456 is 3.8% of average load 0.329956 LDB: TIME 18577.2 LOAD: AVG 0.329956 MAX 0.364218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18577.2 LOAD: AVG 0.329956 MAX 0.364218 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18577.2 LOAD: AVG 0.329956 MAX 0.349528 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18577.2 LDB: =============== DONE WITH MIGRATION ================ 18577.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40601000 -36.3728 -7.81541 162.604 -7.81541 119.095 -235.935 162.604 -235.935 424.657 GPRESSURE: 40601000 18.3948 92.5545 89.9222 45.3173 19.5834 -152.787 179.137 -297.06 504.217 PRESSAVG: 40601000 -21.7384 -10.4969 27.5168 -10.4969 -19.0637 -59.8658 27.5168 -59.8658 29.7007 GPRESSAVG: 40601000 -20.7404 -12.0294 24.783 -10.9131 -18.8226 -59.0117 27.6065 -60.7773 28.2942 TIMING: 40601000 CPU: 18575.6, 0.00965341/step Wall: 18575.6, 0.00965341/step, 25.2034 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40601000 1898.7964 10330.9513 6975.9366 87.9670 -81791.4925 727.3087 0.0000 0.0000 24463.1885 -37307.3440 310.8814 -61770.5325 -37128.4740 310.6950 169.1265 180.7318 350163.5246 -3.7005 -3.7563 PRESSURE: 40601500 -21.7983 89.6365 93.1983 89.6365 -339.53 -342.882 93.1983 -342.882 -319.841 GPRESSURE: 40601500 90.4769 42.1269 61.0183 72.7245 -252.583 -346.799 146.073 -260.608 -424.06 PRESSAVG: 40601500 -78.8977 4.19684 22.1409 4.19684 13.9837 -20.1597 22.1409 -20.1597 -4.30369 GPRESSAVG: 40601500 -80.4095 3.9913 22.3503 4.95821 11.7238 -20.6317 21.5361 -19.4903 -4.70803 TIMING: 40601500 CPU: 18580.4, 0.00962064/step Wall: 18580.4, 0.00962064/step, 25.1166 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40601500 1895.9590 10375.6808 6912.2275 87.7936 -81325.1617 475.9494 0.0000 0.0000 24238.2423 -37339.3091 308.0227 -61577.5514 -37155.5674 309.1432 -227.0567 -195.3886 349345.2677 -23.0726 -24.4646 PRESSURE: 40602000 412.17 364.385 -32.5083 364.385 505.446 139.409 -32.5083 139.409 -191.752 GPRESSURE: 40602000 324.917 218.068 117.045 238.941 582.031 277.217 106.635 178.91 -145.923 PRESSAVG: 40602000 -19.542 53.8791 -53.1587 53.8791 94.3976 38.005 -53.1587 38.005 11.361 GPRESSAVG: 40602000 -19.0198 54.4078 -52.996 53.2257 93.1621 38.4184 -54.6139 38.0019 9.88464 TIMING: 40602000 CPU: 18585.3, 0.00963946/step Wall: 18585.3, 0.00963946/step, 25.1644 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40602000 1902.4157 10325.3776 6922.0137 95.6822 -81710.9852 811.4807 0.0000 0.0000 24226.4220 -37427.5933 307.8725 -61654.0153 -37234.5754 308.3689 241.9547 253.6750 349001.9338 28.7388 28.0090 PRESSURE: 40602500 -214.128 -346.881 146.121 -346.881 367.884 -101.453 146.121 -101.453 233.798 GPRESSURE: 40602500 -152.893 -265.916 332.124 -434.656 401.646 -15.5438 245.027 -76.836 215.059 PRESSAVG: 40602500 27.0877 69.0182 46.8304 69.0182 -44.984 -33.4046 46.8304 -33.4046 39.368 GPRESSAVG: 40602500 26.4123 69.4175 47.4448 68.9992 -44.5348 -33.8517 45.7735 -35.3955 40.3297 TIMING: 40602500 CPU: 18590.1, 0.00971577/step Wall: 18590.1, 0.00971577/step, 25.3622 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40602500 1941.9533 10426.3572 6922.1459 89.8782 -81490.8424 680.8074 0.0000 0.0000 24390.1605 -37039.5399 309.9533 -61429.7004 -36864.4470 310.0775 129.1849 154.6041 349757.7156 7.1572 7.4024 LDB: ============= START OF LOAD BALANCING ============== 18592.3 LDB: ============== END OF LOAD BALANCING =============== 18592.3 LDB: =============== DONE WITH MIGRATION ================ 18592.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18592.7 LDB: Largest compute 100 load 0.042324 is 12.8% of average load 0.330586 LDB: Average compute 0.012486 is 3.8% of average load 0.330586 LDB: TIME 18592.7 LOAD: AVG 0.330586 MAX 0.357288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18592.7 LOAD: AVG 0.330586 MAX 0.357288 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18592.7 LOAD: AVG 0.330586 MAX 0.350004 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18592.7 LDB: =============== DONE WITH MIGRATION ================ 18592.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40603000 -100.227 39.6629 -182.41 39.6629 -343.679 118.18 -182.41 118.18 -366.198 GPRESSURE: 40603000 -138.023 142.789 -39.8771 -76.3921 -328.339 -76.0082 -110.441 81.7103 -358.746 PRESSAVG: 40603000 32.8934 4.93497 4.4666 4.93497 -29.9375 -83.4778 4.4666 -83.4778 -5.0845 GPRESSAVG: 40603000 34.6666 5.70176 3.01433 5.45652 -31.4612 -83.4277 3.44831 -86.5071 -3.95494 TIMING: 40603000 CPU: 18595, 0.00976498/step Wall: 18595, 0.00976497/step, 25.4893 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40603000 1917.0218 10357.4184 6899.0078 80.8009 -80966.8906 435.8070 0.0000 0.0000 24424.8133 -36852.0213 310.3937 -61276.8346 -36670.2159 310.6000 -270.0346 -275.0363 350762.4436 -0.7095 -0.2498 PRESSURE: 40603500 -49.8818 -182.421 -394.172 -182.421 -181.729 70.0932 -394.172 70.0932 101.857 GPRESSURE: 40603500 -12.471 -82.6917 -366.234 -258.022 -143.942 45.2831 -276.439 44.6841 98.5875 PRESSAVG: 40603500 20.521 12.5977 -43.6435 12.5977 -47.6813 -13.4568 -43.6435 -13.4568 1.94034 GPRESSAVG: 40603500 20.5998 11.6107 -41.9127 11.3313 -49.9394 -14.5182 -41.6871 -14.8993 2.50287 TIMING: 40603500 CPU: 18599.8, 0.00960019/step Wall: 18599.8, 0.00960019/step, 25.0578 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40603500 1904.9367 10463.4603 6902.7238 98.1516 -81286.2524 750.4264 0.0000 0.0000 24304.2164 -36862.3372 308.8611 -61166.5536 -36681.6200 311.0772 -43.2512 -19.2753 351286.4495 -8.4067 -8.9456 PRESSURE: 40604000 48.6885 231.002 -79.8964 231.002 -107.11 53.8748 -79.8964 53.8748 -126.176 GPRESSURE: 40604000 171.737 411.575 -55.1705 103.206 -102.76 180.4 -27.5074 -34.8824 -186.569 PRESSAVG: 40604000 -21.6977 38.2727 -110.613 38.2727 -48.2377 64.5961 -110.613 64.5961 12.467 GPRESSAVG: 40604000 -21.1922 37.8114 -109.25 37.4245 -47.9022 64.6021 -111.973 64.3806 14.2693 TIMING: 40604000 CPU: 18604.6, 0.00962828/step Wall: 18604.6, 0.00962828/step, 25.1298 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40604000 1874.3021 10422.1487 6935.2600 84.3433 -81273.8372 688.8114 0.0000 0.0000 24329.5193 -36939.4523 309.1827 -61268.9716 -36755.6950 310.5378 -61.5324 -39.1974 351436.9714 -19.1561 -18.2750 LDB: ============= START OF LOAD BALANCING ============== 18607.8 LDB: ============== END OF LOAD BALANCING =============== 18607.8 LDB: =============== DONE WITH MIGRATION ================ 18607.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18608.2 LDB: Largest compute 2553 load 0.041824 is 12.7% of average load 0.329912 LDB: Average compute 0.012434 is 3.8% of average load 0.329912 LDB: TIME 18608.2 LOAD: AVG 0.329912 MAX 0.358333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18608.2 LOAD: AVG 0.329912 MAX 0.358333 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18608.2 LOAD: AVG 0.329912 MAX 0.349303 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18608.2 LDB: =============== DONE WITH MIGRATION ================ 18608.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40604500 -128.191 -511.291 279.595 -511.291 -349.137 334.823 279.595 334.823 -375.514 GPRESSURE: 40604500 27.8213 -410.84 159.873 -361.785 -344.811 286.548 218.845 296.608 -411.73 PRESSAVG: 40604500 -62.5672 -1.40785 -37.1984 -1.40785 -15.6298 -1.49894 -37.1984 -1.49894 -6.80877 GPRESSAVG: 40604500 -63.859 -4.10292 -38.0784 0.0477291 -16.7223 -2.30845 -37.5607 0.520745 -7.59461 TIMING: 40604500 CPU: 18609.5, 0.00967313/step Wall: 18609.5, 0.00967313/step, 25.2455 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40604500 1944.2248 10306.2714 6974.0325 99.2293 -81604.9415 844.8717 0.0000 0.0000 24575.1716 -36861.1400 312.3045 -61436.3117 -36669.1468 310.9156 -284.2807 -242.9063 352155.2095 -28.3352 -29.3920 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: 40605000 57.7154 -252.557 -30.5729 -252.557 -262.917 -344.586 -30.5729 -344.586 -396.285 GPRESSURE: 40605000 132.686 -219.638 -150.6 -274.046 -267.907 -187.382 -52.8943 -236.571 -375.899 PRESSAVG: 40605000 -16.708 -18.9779 -36.3336 -18.9779 33.418 -47.8376 -36.3336 -47.8376 7.29346 GPRESSAVG: 40605000 -17.5361 -17.5415 -37.9609 -19.2393 33.5667 -46.8144 -35.9465 -47.1861 8.10142 TIMING: 40605000 CPU: 18614.3, 0.00962896/step Wall: 18614.3, 0.00962896/step, 25.1289 hours remaining, 3902.511719 MB of memory 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 1900.8522 10589.3798 6899.1713 86.2559 -81431.6326 550.0506 0.0000 0.0000 24455.6511 -36950.2716 310.7856 -61405.9227 -36772.9775 311.5869 -200.4956 -170.3733 351891.3996 8.0012 8.0440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40605000 PRESSURE: 40605500 214.192 172.684 -27.4168 172.684 188.749 105.438 -27.4168 105.438 233.213 GPRESSURE: 40605500 276.316 8.96435 -60.5633 186.225 218.615 64.694 -7.71686 118.996 188.263 PRESSAVG: 40605500 11.5231 -67.3402 -37.5931 -67.3402 56.3513 -23.829 -37.5931 -23.829 -6.21945 GPRESSAVG: 40605500 12.3311 -66.9886 -36.1131 -67.7317 54.1401 -21.8749 -39.1033 -23.6232 -8.25543 TIMING: 40605500 CPU: 18619.1, 0.00965289/step Wall: 18619.1, 0.00965288/step, 25.19 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40605500 1854.8779 10365.0321 6954.4624 95.4591 -81651.7499 707.6805 0.0000 0.0000 24478.8838 -37195.3541 311.0808 -61674.2379 -37013.6832 310.1411 212.0515 227.7315 349364.3667 20.5516 19.4052 LDB: ============= START OF LOAD BALANCING ============== 18623.2 LDB: ============== END OF LOAD BALANCING =============== 18623.2 LDB: =============== DONE WITH MIGRATION ================ 18623.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18623.6 LDB: Largest compute 2559 load 0.045396 is 13.8% of average load 0.329929 LDB: Average compute 0.012428 is 3.8% of average load 0.329929 LDB: TIME 18623.6 LOAD: AVG 0.329929 MAX 0.354488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18623.6 LOAD: AVG 0.329929 MAX 0.354488 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18623.6 LOAD: AVG 0.329929 MAX 0.348252 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18623.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18623.6 PRESSURE: 40606000 209.217 26.7876 119.735 26.7876 107.32 22.3213 119.735 22.3213 225.684 GPRESSURE: 40606000 165.222 53.3438 217.566 -127.861 89.1252 142.95 70.6019 -40.3002 272.43 PRESSAVG: 40606000 -80.5436 -26.8308 -14.2172 -26.8308 21.5219 14.27 -14.2172 14.27 5.97984 GPRESSAVG: 40606000 -82.2709 -24.79 -14.6373 -25.7486 22.138 13.3704 -15.5534 14.4505 5.09577 TIMING: 40606000 CPU: 18623.9, 0.00965156/step Wall: 18623.9, 0.00965156/step, 25.1852 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40606000 1918.9099 10385.1048 6893.4004 88.8236 -81464.4947 686.4259 0.0000 0.0000 24227.8489 -37263.9812 307.8907 -61491.8302 -37089.7922 309.2146 180.7405 175.5924 352302.4885 -17.6806 -18.3457 PRESSURE: 40606500 328.63 -38.7503 73.8912 -38.7503 -204.629 -117.896 73.8912 -117.896 -442.535 GPRESSURE: 40606500 291.547 -115.879 -2.93805 -24.7996 -154.573 -75.7037 229.677 -35.3118 -426.33 PRESSAVG: 40606500 13.8445 -31.5299 24.0237 -31.5299 18.2359 50.7779 24.0237 50.7779 -6.81485 GPRESSAVG: 40606500 14.7567 -30.6151 22.0861 -30.4579 20.3449 49.4994 23.6402 51.0614 -7.95014 TIMING: 40606500 CPU: 18628.7, 0.0095303/step Wall: 18628.7, 0.0095303/step, 24.8675 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40606500 1918.1405 10330.7833 6942.6666 100.4945 -81122.2168 554.6636 0.0000 0.0000 24533.8582 -36741.6100 311.7795 -61275.4683 -36564.0951 309.2367 -106.1780 -96.4520 351724.2566 8.4218 9.0505 PRESSURE: 40607000 12.6761 201.486 63.8771 201.486 -320.89 -203.701 63.8771 -203.701 -437.974 GPRESSURE: 40607000 -111.732 150.894 -16.1424 215.115 -221.652 -283.725 201.531 -206.864 -390.263 PRESSAVG: 40607000 20.7309 18.133 -17.7378 18.133 -2.9575 -61.2313 -17.7378 -61.2313 -2.14177 GPRESSAVG: 40607000 21.9907 17.8539 -16.2458 17.5622 -2.84862 -60.7888 -16.9467 -62.0631 -2.65306 TIMING: 40607000 CPU: 18633.5, 0.00962933/step Wall: 18633.5, 0.00962933/step, 25.1245 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40607000 1847.3631 10452.3398 6943.6519 96.7777 -81772.2582 762.6903 0.0000 0.0000 24384.9852 -37284.4503 309.8876 -61669.4355 -37106.5129 309.6732 -248.7290 -241.2156 350512.5758 5.2105 5.4963 LDB: ============= START OF LOAD BALANCING ============== 18638.6 LDB: ============== END OF LOAD BALANCING =============== 18638.6 LDB: =============== DONE WITH MIGRATION ================ 18638.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18639 LDB: Largest compute 2465 load 0.042356 is 12.8% of average load 0.330333 LDB: Average compute 0.012475 is 3.8% of average load 0.330333 LDB: TIME 18639 LOAD: AVG 0.330333 MAX 0.352648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18639 LOAD: AVG 0.330333 MAX 0.352648 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18639 LOAD: AVG 0.330333 MAX 0.349823 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18639 LDB: =============== DONE WITH MIGRATION ================ 18639 Info: useSync: 1 useProxySync: 0 PRESSURE: 40607500 -447.408 -63.6523 199.995 -63.6523 -610.629 -21.3003 199.995 -21.3003 4.1876 GPRESSURE: 40607500 -524.369 -21.2091 238.494 57.9086 -518.111 6.77525 -56.4904 -42.5413 10.6162 PRESSAVG: 40607500 18.209 24.0297 -4.58665 24.0297 5.16421 -7.37657 -4.58665 -7.37657 18.831 GPRESSAVG: 40607500 17.5073 25.1704 -4.37346 25.7208 6.17609 -8.11157 -2.58659 -8.14948 19.0566 TIMING: 40607500 CPU: 18638.3, 0.00969122/step Wall: 18638.3, 0.00969122/step, 25.2847 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40607500 1988.1452 10393.7663 6935.5269 87.7791 -81494.2361 618.5501 0.0000 0.0000 24328.1422 -37142.3263 309.1652 -61470.4685 -36955.8644 309.1039 -351.2832 -343.9546 351938.9317 14.0681 14.2466 PRESSURE: 40608000 -420.312 -22.3185 -163.959 -22.3185 169.015 41.9016 -163.959 41.9016 -348.814 GPRESSURE: 40608000 -272.608 -20.1553 -169.122 98.2515 158.975 2.98691 -168.618 -3.09909 -446.662 PRESSAVG: 40608000 -9.81697 -38.1161 14.2025 -38.1161 -11.8991 63.3438 14.2025 63.3438 16.1222 GPRESSAVG: 40608000 -9.10172 -36.1132 12.3966 -37.5712 -13.6049 63.797 13.9212 64.7977 16.378 TIMING: 40608000 CPU: 18643.2, 0.00962012/step Wall: 18643.2, 0.00962012/step, 25.0978 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40608000 1874.8058 10482.3982 6897.9513 89.0014 -81164.0733 423.7202 0.0000 0.0000 24475.0264 -36921.1701 311.0318 -61396.1965 -36740.3948 309.9875 -200.0371 -186.7650 351457.3702 -1.8646 -2.1096 PRESSURE: 40608500 -16.0732 66.4895 -78.9593 66.4895 126.31 -71.989 -78.9593 -71.989 237.158 GPRESSURE: 40608500 66.4809 43.3463 -134.091 5.53201 27.6182 -30.3217 32.9904 -102.244 246.076 PRESSAVG: 40608500 32.4517 -15.2486 42.9873 -15.2486 -33.7851 -103.09 42.9873 -103.09 -25.4529 GPRESSAVG: 40608500 33.3282 -15.1036 43.0698 -15.9375 -35.8698 -103.921 43.025 -103.459 -26.1888 TIMING: 40608500 CPU: 18648, 0.00969906/step Wall: 18648, 0.00969907/step, 25.3024 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40608500 1919.0461 10458.9897 6915.6311 94.8397 -81422.0886 683.0195 0.0000 0.0000 24454.9785 -36895.5839 310.7770 -61350.5624 -36723.8724 311.1650 115.7984 113.3916 350126.6464 -8.9288 -9.5768 LDB: ============= START OF LOAD BALANCING ============== 18654 LDB: ============== END OF LOAD BALANCING =============== 18654 LDB: =============== DONE WITH MIGRATION ================ 18654 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18654.4 LDB: Largest compute 2465 load 0.043286 is 13.1% of average load 0.329958 LDB: Average compute 0.012480 is 3.8% of average load 0.329958 LDB: TIME 18654.4 LOAD: AVG 0.329958 MAX 0.353548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18654.4 LOAD: AVG 0.329958 MAX 0.353548 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18654.4 LOAD: AVG 0.329958 MAX 0.348243 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18654.4 LDB: =============== DONE WITH MIGRATION ================ 18654.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40609000 121.851 94.3301 -10.6461 94.3301 -213.75 325.455 -10.6461 325.455 -9.95864 GPRESSURE: 40609000 170.476 83.6152 33.4565 3.78623 -312.962 259.374 -2.2489 198.861 57.1483 PRESSAVG: 40609000 16.6044 -39.7144 -18.3464 -39.7144 -46.0427 -12.6232 -18.3464 -12.6232 -25.4276 GPRESSAVG: 40609000 15.6884 -42.1145 -21.1256 -39.0148 -45.7974 -12.6963 -16.0964 -12.4081 -25.1943 TIMING: 40609000 CPU: 18652.8, 0.00965932/step Wall: 18652.8, 0.00965932/step, 25.1974 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40609000 1877.6217 10451.8320 6903.4395 90.6633 -81254.4102 480.0602 0.0000 0.0000 24513.7768 -36937.0169 311.5243 -61450.7937 -36756.2309 311.0278 -33.9526 -28.4459 349890.0172 -18.2887 -18.4344 PRESSURE: 40609500 47.9498 91.1313 62.5496 91.1313 571.289 -334.097 62.5496 -334.097 -304.703 GPRESSURE: 40609500 91.515 246.809 -18.4141 -72.0719 472.466 -196.777 148.318 -274.299 -272.538 PRESSAVG: 40609500 70.9162 52.3353 36.4646 52.3353 -48.4077 41.3648 36.4646 41.3648 12.26 GPRESSAVG: 40609500 69.6874 52.5031 39.4342 51.8655 -47.8739 41.9746 36.6678 39.0582 10.7602 TIMING: 40609500 CPU: 18657.7, 0.00971436/step Wall: 18657.7, 0.00971436/step, 25.3396 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40609500 1873.5502 10518.0985 6881.4968 87.6388 -81422.9456 750.2266 0.0000 0.0000 24501.4499 -36810.4848 311.3676 -61311.9347 -36629.1086 311.0270 104.8453 97.1477 351220.4440 11.5895 10.8579 PRESSURE: 40610000 -494.255 271.701 -282.417 271.701 -216.455 -92.9347 -282.417 -92.9347 -7.79373 GPRESSURE: 40610000 -539.641 179.576 -243.143 234.505 -242.799 -151.045 -233.318 9.89443 139.684 PRESSAVG: 40610000 -19.6415 39.3962 -14.9432 39.3962 -23.0104 -21.225 -14.9432 -21.225 0.802368 GPRESSAVG: 40610000 -20.7611 38.5037 -16.1719 40.6448 -22.2955 -19.1506 -15.2942 -21.6554 1.21189 TIMING: 40610000 CPU: 18662.5, 0.00964514/step Wall: 18662.5, 0.00964514/step, 25.1577 hours remaining, 3902.511719 MB of memory 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 1922.3785 10515.6641 6899.0261 98.0610 -81385.7066 522.4030 0.0000 0.0000 24537.9859 -36890.1879 311.8319 -61428.1738 -36712.2014 311.1519 -239.5014 -214.2520 350431.8654 -13.9498 -13.9483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40610000 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: 40610500 34.7142 190.818 -262.265 190.818 248.442 -138.68 -262.265 -138.68 -802.385 GPRESSURE: 40610500 -7.02741 85.5254 -205.944 61.7474 285.744 -43.1408 -199.638 -131.012 -763.05 PRESSAVG: 40610500 34.1907 41.3259 -25.097 41.3259 -19.4217 -10.0855 -25.097 -10.0855 -10.1915 GPRESSAVG: 40610500 35.7696 42.3726 -24.2953 41.1225 -19.0567 -10.6817 -23.5802 -7.78021 -12.1194 TIMING: 40610500 CPU: 18667.4, 0.00967298/step Wall: 18667.4, 0.00967298/step, 25.229 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40610500 1864.4062 10455.2534 6933.6827 83.1845 -81007.3066 494.5285 0.0000 0.0000 24313.7741 -36862.4771 308.9826 -61176.2513 -36684.3926 310.1904 -173.0763 -161.4446 352468.3233 1.5258 1.5312 LDB: ============= START OF LOAD BALANCING ============== 18669.5 LDB: ============== END OF LOAD BALANCING =============== 18669.5 LDB: =============== DONE WITH MIGRATION ================ 18669.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18669.9 LDB: Largest compute 78 load 0.041774 is 12.7% of average load 0.330049 LDB: Average compute 0.012469 is 3.8% of average load 0.330049 LDB: TIME 18669.9 LOAD: AVG 0.330049 MAX 0.350697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18669.9 LOAD: AVG 0.330049 MAX 0.350697 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18669.9 LOAD: AVG 0.330049 MAX 0.349562 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18669.9 LDB: =============== DONE WITH MIGRATION ================ 18669.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40611000 -24.5556 -59.7399 495.468 -59.7399 -409.341 40.3302 495.468 40.3302 -95.8592 GPRESSURE: 40611000 -20.4574 -240.209 534.728 -67.0167 -272.647 38.9784 242.046 249.175 -168.193 PRESSAVG: 40611000 26.8769 47.271 16.4957 47.271 1.02798 -23.3277 16.4957 -23.3277 18.3885 GPRESSAVG: 40611000 28.5168 48.6376 15.5338 47.1029 -1.09531 -23.6242 12.9779 -23.5579 17.3623 TIMING: 40611000 CPU: 18672.2, 0.00970896/step Wall: 18672.2, 0.00970896/step, 25.3215 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40611000 1909.6980 10355.3656 6887.0205 87.2576 -81590.7739 729.5815 0.0000 0.0000 24536.8213 -37085.0293 311.8171 -61621.8506 -36918.9580 310.8154 -176.5853 -153.7657 350270.0733 15.4311 14.9279 PRESSURE: 40611500 -329.278 387.687 -78.6093 387.687 -288.33 20.3968 -78.6093 20.3968 -661.861 GPRESSURE: 40611500 -265.177 251.451 -146.15 327.832 -261.888 57.6523 -91.8588 163.302 -648.686 PRESSAVG: 40611500 26.5845 26.9763 -19.3878 26.9763 26.8507 -74.4908 -19.3878 -74.4908 -1.11335 GPRESSAVG: 40611500 26.5851 26.8503 -18.6031 27.4829 26.1281 -72.5748 -16.9063 -75.384 -0.344353 TIMING: 40611500 CPU: 18677, 0.00958236/step Wall: 18677, 0.00958236/step, 24.99 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40611500 1908.0456 10603.3062 6897.0636 98.8285 -81179.1515 511.1038 0.0000 0.0000 24397.0411 -36763.7628 310.0408 -61160.8039 -36590.3236 310.1521 -426.4896 -391.9172 351389.1440 17.4406 17.4563 PRESSURE: 40612000 295.511 266.059 -60.8684 266.059 295.604 -217.853 -60.8684 -217.853 918.424 GPRESSURE: 40612000 311.538 337.455 -48.3003 24.9764 379.74 -222.637 149.698 -66.0853 890.792 PRESSAVG: 40612000 2.12241 16.194 78.7733 16.194 -22.8381 -73.4928 78.7733 -73.4928 -0.791767 GPRESSAVG: 40612000 0.830677 18.8652 79.1844 17.1669 -22.594 -76.0403 75.3713 -72.1387 0.0542788 TIMING: 40612000 CPU: 18681.9, 0.00973467/step Wall: 18681.9, 0.00973467/step, 25.3858 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40612000 1794.9831 10561.4285 6874.0069 83.2916 -81579.4933 800.4143 0.0000 0.0000 24436.1587 -37029.2102 310.5379 -61465.3689 -36853.0842 310.0971 503.1798 527.3566 349269.9471 -7.1692 -7.2364 LDB: ============= START OF LOAD BALANCING ============== 18685 LDB: ============== END OF LOAD BALANCING =============== 18685 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18685 LDB: ============= START OF LOAD BALANCING ============== 18685.4 LDB: Largest compute 2561 load 0.045587 is 13.7% of average load 0.331953 LDB: Average compute 0.012504 is 3.8% of average load 0.331953 LDB: TIME 18685.4 LOAD: AVG 0.331953 MAX 0.353109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18685.4 LOAD: AVG 0.331953 MAX 0.353109 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18685.4 LOAD: AVG 0.331953 MAX 0.350876 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18685.4 LDB: =============== DONE WITH MIGRATION ================ 18685.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40612500 -184.388 112.553 -104.877 112.553 206.361 -80.9848 -104.877 -80.9848 121.673 GPRESSURE: 40612500 -184.169 77.6275 -161.662 -4.5973 226.645 -192.661 -156.957 23.6469 109.319 PRESSAVG: 40612500 -31.1203 23.374 24.3775 23.374 33.0387 -31.2539 24.3775 -31.2539 -6.48892 GPRESSAVG: 40612500 -33.0063 21.1145 24.1901 25.0921 33.7094 -28.5543 24.6399 -32.0808 -5.40423 TIMING: 40612500 CPU: 18686.7, 0.00974551/step Wall: 18686.7, 0.00974551/step, 25.4128 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40612500 1908.0851 10431.6233 6916.4934 90.9972 -81350.6409 491.9631 0.0000 0.0000 24539.0646 -36972.4142 311.8456 -61511.4788 -36792.9814 310.2070 47.8817 50.5984 349681.9595 -1.5235 -1.5670 PRESSURE: 40613000 159.838 283.888 -191.99 283.888 653.901 -173.401 -191.99 -173.401 238.798 GPRESSURE: 40613000 169.555 208.036 -192.119 155.058 626.71 -198.714 -126.153 -60.9042 371.412 PRESSAVG: 40613000 -30.5437 5.78872 -25.3702 5.78872 2.93556 -35.9316 -25.3702 -35.9316 -20.0767 GPRESSAVG: 40613000 -30.9712 2.15735 -25.9487 6.37796 2.66028 -37.1044 -25.4172 -35.8332 -19.2825 TIMING: 40613000 CPU: 18691.6, 0.00967278/step Wall: 18691.6, 0.00967278/step, 25.2218 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40613000 1893.0713 10309.4287 6930.4104 85.8167 -81402.5709 570.3299 0.0000 0.0000 24238.8654 -37374.6484 308.0307 -61613.5138 -37204.8577 309.6786 350.8454 389.2255 349763.3951 -15.8949 -15.8645 PRESSURE: 40613500 -112.269 -205.03 -1.36795 -205.03 -408.224 127.082 -1.36795 127.082 -537.184 GPRESSURE: 40613500 -59.0706 -269.194 -138.385 -374.86 -518.868 105.695 121.86 -34.5857 -369.514 PRESSAVG: 40613500 30.2478 0.510512 -20.1866 0.510512 -12.0027 -51.2713 -20.1866 -51.2713 -27.5704 GPRESSAVG: 40613500 29.7855 0.693951 -19.9864 0.921613 -14.501 -52.3617 -19.6222 -53.5018 -27.1068 TIMING: 40613500 CPU: 18696.4, 0.00964387/step Wall: 18696.4, 0.00964387/step, 25.145 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40613500 1937.2509 10424.8498 6913.5181 93.0717 -81480.3154 587.0723 0.0000 0.0000 24307.9368 -37216.6158 308.9084 -61524.5526 -37047.1449 309.1118 -352.5590 -315.8175 350150.4592 -3.1084 -3.9408 LDB: ============= START OF LOAD BALANCING ============== 18700.5 LDB: ============== END OF LOAD BALANCING =============== 18700.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18700.5 LDB: ============= START OF LOAD BALANCING ============== 18700.9 LDB: Largest compute 2465 load 0.042926 is 12.9% of average load 0.331818 LDB: Average compute 0.012481 is 3.8% of average load 0.331818 LDB: TIME 18700.9 LOAD: AVG 0.331818 MAX 0.362512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18700.9 LOAD: AVG 0.331818 MAX 0.362512 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18700.9 LOAD: AVG 0.331818 MAX 0.351075 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18700.9 LDB: =============== DONE WITH MIGRATION ================ 18700.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40614000 -273.156 278.201 -314.053 278.201 390.499 -298.683 -314.053 -298.683 404.135 GPRESSURE: 40614000 -254.804 374.231 -232.581 383.761 259.907 -241.817 -231.324 -214.231 507.82 PRESSAVG: 40614000 74.8898 18.346 2.60703 18.346 -33.8327 -73.7016 2.60703 -73.7016 -19.47 GPRESSAVG: 40614000 74.8899 19.9895 1.322 17.9711 -34.5797 -74.4147 2.61858 -72.749 -20.996 TIMING: 40614000 CPU: 18701.2, 0.00970694/step Wall: 18701.2, 0.00970694/step, 25.3081 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40614000 1886.3216 10503.8091 6886.1749 101.4470 -81594.4002 633.1395 0.0000 0.0000 24315.0827 -37268.4254 308.9992 -61583.5081 -37096.6064 309.0787 173.8261 170.9744 350042.0920 7.1957 6.4381 PRESSURE: 40614500 113.966 -286.422 -302.972 -286.422 145.603 42.8856 -302.972 42.8856 -236.392 GPRESSURE: 40614500 44.2221 -109.175 -187.782 -306.73 58.7777 -59.9379 -448.382 157.519 -94.7756 PRESSAVG: 40614500 34.1847 -4.1646 -30.1215 -4.1646 -1.69235 -12.6767 -30.1215 -12.6767 -11.244 GPRESSAVG: 40614500 32.1742 -3.11002 -28.7641 -3.87285 -1.13242 -13.0043 -32.3183 -15.4209 -12.1333 TIMING: 40614500 CPU: 18706.1, 0.00967548/step Wall: 18706.1, 0.00967548/step, 25.2248 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40614500 1887.9467 10610.1751 6868.7020 96.2963 -81365.6236 515.6890 0.0000 0.0000 24325.7063 -37061.1082 309.1342 -61386.8145 -36887.5607 309.5882 7.7258 2.7414 350101.7393 7.0828 6.3028 PRESSURE: 40615000 135.03 -23.8811 -271.977 -23.8811 12.9134 -93.5543 -271.977 -93.5543 -23.956 GPRESSURE: 40615000 158.485 132.597 -227.838 -110.521 -67.8583 -6.43659 -278.988 107.424 100.456 PRESSAVG: 40615000 52.4432 -31.9027 13.9082 -31.9027 -11.2008 -43.8941 13.9082 -43.8941 -2.75819 GPRESSAVG: 40615000 52.6334 -31.9469 14.4479 -32.0873 -9.61166 -43.9562 15.3616 -41.8652 -1.88012 TIMING: 40615000 CPU: 18710.9, 0.00972431/step Wall: 18710.9, 0.00972431/step, 25.3507 hours remaining, 3902.511719 MB of memory 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 1941.2832 10505.2249 6947.8320 81.4517 -81495.4901 470.2591 0.0000 0.0000 24350.3309 -37199.1083 309.4472 -61549.4392 -37021.2115 310.9644 41.3292 63.6944 350545.7764 12.8281 13.7139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40615000 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 LDB: ============= START OF LOAD BALANCING ============== 18716.1 LDB: ============== END OF LOAD BALANCING =============== 18716.1 LDB: =============== DONE WITH MIGRATION ================ 18716.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18716.5 LDB: Largest compute 78 load 0.042397 is 12.8% of average load 0.330616 LDB: Average compute 0.012504 is 3.8% of average load 0.330616 LDB: TIME 18716.5 LOAD: AVG 0.330616 MAX 0.355106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18716.5 LOAD: AVG 0.330616 MAX 0.355106 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18716.5 LOAD: AVG 0.330616 MAX 0.350192 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18716.5 LDB: =============== DONE WITH MIGRATION ================ 18716.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40615500 587.672 75.3913 197.822 75.3913 -353.393 101.833 197.822 101.833 -275.358 GPRESSURE: 40615500 549.598 -230.279 169.264 90.9549 -219.322 13.2054 56.8452 -230.607 -288.702 PRESSAVG: 40615500 11.9068 1.52936 56.7403 1.52936 -19.5892 -74.182 56.7403 -74.182 6.39359 GPRESSAVG: 40615500 12.2117 0.78168 56.6736 0.552057 -20.1573 -75.8046 56.4625 -75.1614 6.02289 TIMING: 40615500 CPU: 18715.8, 0.00979865/step Wall: 18715.8, 0.00979864/step, 25.5432 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40615500 1904.9604 10476.3855 6917.6030 85.4163 -81438.4066 526.4115 0.0000 0.0000 24156.4761 -37371.1538 306.9836 -61527.6299 -37191.9022 309.5804 -13.6933 13.8579 349337.5493 -0.4296 -0.6409 PRESSURE: 40616000 175.445 76.2998 -145.581 76.2998 132.89 -227.801 -145.581 -227.801 133.637 GPRESSURE: 40616000 119.156 89.4519 -145.862 5.75875 221.141 -137.325 -49.078 -227.711 149.582 PRESSAVG: 40616000 48.517 -40.0952 100.309 -40.0952 13.6953 -3.49971 100.309 -3.49971 10.2755 GPRESSAVG: 40616000 47.7175 -38.4507 102.747 -38.4342 16.939 -0.452223 100.981 -5.26968 9.29349 TIMING: 40616000 CPU: 18720.7, 0.00964126/step Wall: 18720.7, 0.00964126/step, 25.1316 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40616000 1886.9249 10509.6859 6939.2165 100.3684 -81774.2045 693.1661 0.0000 0.0000 24214.1310 -37430.7118 307.7163 -61644.8429 -37245.7387 308.5092 147.3240 163.2928 348927.4778 24.1626 24.6500 PRESSURE: 40616500 3.83648 355.651 194.095 355.651 -349.56 -58.7559 194.095 -58.7559 -876.896 GPRESSURE: 40616500 -143.222 288.366 132.988 287.369 -227.207 -149.689 203.855 -126.054 -787.971 PRESSAVG: 40616500 -11.0449 -43.1052 18.955 -43.1052 73.7791 3.9476 18.955 3.9476 47.78 GPRESSAVG: 40616500 -12.0743 -43.0556 20.8673 -42.593 73.6862 2.63472 17.3821 3.59337 49.087 TIMING: 40616500 CPU: 18725.5, 0.00967897/step Wall: 18725.5, 0.00967897/step, 25.2285 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40616500 1985.7251 10390.9382 6878.7867 89.2600 -81851.5230 728.5511 0.0000 0.0000 24413.5376 -37364.7243 310.2504 -61778.2619 -37188.8032 308.9317 -407.5399 -386.1337 349011.4894 36.8381 36.8996 LDB: ============= START OF LOAD BALANCING ============== 18731.6 LDB: ============== END OF LOAD BALANCING =============== 18731.6 LDB: =============== DONE WITH MIGRATION ================ 18731.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18732 LDB: Largest compute 232 load 0.044099 is 13.2% of average load 0.332855 LDB: Average compute 0.012471 is 3.7% of average load 0.332855 LDB: TIME 18732 LOAD: AVG 0.332855 MAX 0.356666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18732 LOAD: AVG 0.332855 MAX 0.356666 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18732 LOAD: AVG 0.332855 MAX 0.351451 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18732 LDB: =============== DONE WITH MIGRATION ================ 18732 Info: useSync: 1 useProxySync: 0 PRESSURE: 40617000 258.097 -101.845 -83.7631 -101.845 189.955 32.6853 -83.7631 32.6853 677.437 GPRESSURE: 40617000 275.881 -262.347 -57.5864 -110.172 352.383 -89.7181 -302.829 37.9221 586.722 PRESSAVG: 40617000 -15.5107 45.09 -3.90431 45.09 73.7926 6.81181 -3.90431 6.81181 22.1811 GPRESSAVG: 40617000 -15.8089 44.0761 -5.65632 43.3903 75.6676 5.66041 -2.64742 6.61662 22.152 TIMING: 40617000 CPU: 18730.4, 0.00970178/step Wall: 18730.4, 0.00970178/step, 25.2866 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40617000 1859.5916 10409.7956 6911.9843 98.5135 -81919.0341 762.3063 0.0000 0.0000 24510.0810 -37366.7618 311.4773 -61876.8428 -37187.5953 309.1910 375.1632 404.9950 349390.8592 26.8210 27.3369 PRESSURE: 40617500 -244.016 493.069 273.487 493.069 558.911 -134.284 273.487 -134.284 530.357 GPRESSURE: 40617500 -94.3598 434.57 220.644 370.794 585.104 -113.426 15.9767 -227.489 400.772 PRESSAVG: 40617500 -26.3644 -31.6132 13.0903 -31.6132 28.8098 -21.1021 13.0903 -21.1021 11.6246 GPRESSAVG: 40617500 -24.5751 -33.5481 13.1536 -32.8213 28.8665 -21.0846 14.4881 -22.0567 10.8083 TIMING: 40617500 CPU: 18735.2, 0.00967524/step Wall: 18735.2, 0.00967524/step, 25.2161 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40617500 1864.8262 10427.6969 6905.8292 88.4050 -81453.9620 662.2947 0.0000 0.0000 24404.8282 -37100.0818 310.1397 -61504.9100 -36908.6388 309.4055 281.7508 297.1720 348567.7289 4.6900 5.0332 PRESSURE: 40618000 74.5966 -421.957 -586.792 -421.957 175.713 -136.58 -586.792 -136.58 -56.317 GPRESSURE: 40618000 -30.6267 -457.775 -484.134 -356.514 340.564 -56.0472 -539.77 -105.494 -20.6169 PRESSAVG: 40618000 14.0818 10.7537 6.59782 10.7537 29.2108 -63.3982 6.59782 -63.3982 9.89212 GPRESSAVG: 40618000 12.7658 10.0391 6.75955 11.6861 29.1855 -61.4579 4.99922 -60.4931 9.71307 TIMING: 40618000 CPU: 18740.1, 0.00976586/step Wall: 18740.1, 0.00976587/step, 25.4509 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40618000 1945.9358 10447.0016 6896.4762 93.5499 -81491.7709 611.0717 0.0000 0.0000 24332.4746 -37165.2611 309.2203 -61497.7357 -36990.1858 309.8668 64.6643 96.4400 350475.1959 17.7282 17.2215 PRESSURE: 40618500 -371.117 -128.305 158.342 -128.305 -133.556 138.308 158.342 138.308 -273.881 GPRESSURE: 40618500 -438.227 -254.508 -0.254648 -173.095 11.742 173.342 227.807 95.7878 -312.204 PRESSAVG: 40618500 -19.8595 -88.8159 -0.697379 -88.8159 16.8065 10.8241 -0.697379 10.8241 6.96547 GPRESSAVG: 40618500 -19.6491 -87.4806 0.262247 -90.4546 16.8832 12.76 -0.673943 11.043 5.27503 TIMING: 40618500 CPU: 18744.9, 0.00966335/step Wall: 18744.9, 0.00966335/step, 25.1824 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40618500 1883.3554 10435.1425 6885.0554 89.8936 -81555.8497 540.3775 0.0000 0.0000 24191.2246 -37530.8007 307.4252 -61722.0253 -37355.4313 309.4760 -259.5180 -246.2294 351587.4117 1.3042 0.8364 LDB: ============= START OF LOAD BALANCING ============== 18747.1 LDB: ============== END OF LOAD BALANCING =============== 18747.1 LDB: =============== DONE WITH MIGRATION ================ 18747.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18747.5 LDB: Largest compute 2706 load 0.041206 is 12.5% of average load 0.329175 LDB: Average compute 0.012457 is 3.8% of average load 0.329175 LDB: TIME 18747.5 LOAD: AVG 0.329175 MAX 0.353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18747.5 LOAD: AVG 0.329175 MAX 0.353 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18747.5 LOAD: AVG 0.329175 MAX 0.348724 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18747.5 LDB: =============== DONE WITH MIGRATION ================ 18747.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40619000 -89.2766 167.065 124.815 167.065 -344.303 77.3049 124.815 77.3049 -304.952 GPRESSURE: 40619000 -85.3131 166.057 -31.8618 36.312 -281.961 45.1537 -112.89 -43.8162 -360.918 PRESSAVG: 40619000 19.578 -27.8646 -18.4451 -27.8646 -16.7971 -19.2772 -18.4451 -19.2772 22.6467 GPRESSAVG: 40619000 20.6559 -29.1127 -17.1182 -27.8173 -18.0726 -18.0557 -18.828 -17.0093 23.4844 TIMING: 40619000 CPU: 18749.8, 0.009739/step Wall: 18749.8, 0.00973901/step, 25.3782 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40619000 1890.3006 10305.1331 6915.4668 85.4788 -81502.1473 564.4301 0.0000 0.0000 24314.3654 -37426.9725 308.9901 -61741.3379 -37248.0537 307.9187 -246.1770 -242.7306 351296.7344 8.4759 8.6892 PRESSURE: 40619500 -280.295 -510.41 72.2087 -510.41 -51.0363 193.57 72.2087 193.57 253.025 GPRESSURE: 40619500 -190.917 -152.39 145.625 -328.071 -37.6751 62.6615 0.391298 278.15 154.23 PRESSAVG: 40619500 -44.3774 4.72843 27.8689 4.72843 72.1332 -77.1309 27.8689 -77.1309 -6.814 GPRESSAVG: 40619500 -45.4158 4.39855 26.7126 7.35904 72.2464 -76.8459 29.686 -76.24 -6.16036 TIMING: 40619500 CPU: 18754.6, 0.00967812/step Wall: 18754.6, 0.00967812/step, 25.2182 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40619500 1882.4472 10412.3770 6856.0511 90.0532 -81404.5955 479.6774 0.0000 0.0000 24306.2393 -37377.7503 308.8869 -61683.9896 -37191.6449 310.0112 -26.1020 -24.7875 350090.3921 6.9806 6.8901 PRESSURE: 40620000 649.017 -234.284 201.337 -234.284 501.974 155.006 201.337 155.006 562.65 GPRESSURE: 40620000 848.135 -142.511 -31.5739 -350.487 453.134 82.7532 226.509 128.608 484.333 PRESSAVG: 40620000 4.91235 39.0337 38.008 39.0337 -13.2391 -46.7471 38.008 -46.7471 13.6835 GPRESSAVG: 40620000 5.1573 38.402 38.4183 38.9507 -13.6106 -46.6199 38.1123 -46.9268 12.5933 TIMING: 40620000 CPU: 18759.5, 0.00966643/step Wall: 18759.5, 0.00966643/step, 25.1864 hours remaining, 3902.511719 MB of memory 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 1849.2656 10365.7499 6897.8909 101.8047 -81628.3717 757.9186 0.0000 0.0000 24511.3342 -37144.4078 311.4932 -61655.7420 -36970.0206 309.6183 571.2137 595.2005 349598.0352 1.7856 1.3800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40620000 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 LDB: ============= START OF LOAD BALANCING ============== 18762.6 LDB: ============== END OF LOAD BALANCING =============== 18762.6 LDB: =============== DONE WITH MIGRATION ================ 18762.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18763 LDB: Largest compute 2706 load 0.040843 is 12.4% of average load 0.329951 LDB: Average compute 0.012464 is 3.8% of average load 0.329951 LDB: TIME 18763 LOAD: AVG 0.329951 MAX 0.361046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18763 LOAD: AVG 0.329951 MAX 0.361046 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18763 LOAD: AVG 0.329951 MAX 0.348235 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18763 LDB: =============== DONE WITH MIGRATION ================ 18763 Info: useSync: 1 useProxySync: 0 PRESSURE: 40620500 3.71526 -49.0092 -319.55 -49.0092 -121.469 -117.329 -319.55 -117.329 -49.08 GPRESSURE: 40620500 13.0438 -90.9269 -100.504 -31.3995 -28.9666 -130.652 -389.552 -161.841 -31.2406 PRESSAVG: 40620500 -0.644542 -35.8332 28.6964 -35.8332 58.0598 -57.6664 28.6964 -57.6664 4.33042 GPRESSAVG: 40620500 -0.21091 -38.1165 29.9951 -37.0561 58.3541 -56.0392 27.4429 -56.8126 4.0301 TIMING: 40620500 CPU: 18764.4, 0.00980927/step Wall: 18764.4, 0.00980927/step, 25.5572 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40620500 1912.0252 10393.3643 6934.1931 93.5701 -81956.4226 825.0607 0.0000 0.0000 24482.5298 -37315.6794 311.1272 -61798.2092 -37138.3817 309.9666 -55.6114 -15.7212 349125.7747 20.5819 20.7244 PRESSURE: 40621000 -104.538 23.3201 -248.545 23.3201 186.813 -452.616 -248.545 -452.616 491.56 GPRESSURE: 40621000 -150.668 22.9594 -287.206 -83.8857 186.084 -403.604 -250.439 -173.062 541.222 PRESSAVG: 40621000 -11.3856 -36.9811 -39.1781 -36.9811 6.4489 -31.7282 -39.1781 -31.7282 -4.6014 GPRESSAVG: 40621000 -12.6081 -36.3087 -39.5198 -39.3974 6.64275 -33.948 -40.0161 -31.833 -6.05365 TIMING: 40621000 CPU: 18769.2, 0.00968902/step Wall: 18769.2, 0.00968902/step, 25.2426 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40621000 1946.2490 10383.0375 6891.8952 90.3250 -81536.0368 682.1302 0.0000 0.0000 24352.7790 -37189.6208 309.4783 -61542.3998 -37004.1957 309.7185 191.2783 192.2124 349389.5761 -3.1794 -4.0063 PRESSURE: 40621500 -260.385 -167.3 15.118 -167.3 233.558 -120.952 15.118 -120.952 717.04 GPRESSURE: 40621500 -75.7545 -163.677 28.6894 -133.284 45.3739 61.8759 7.94375 -137.924 769.157 PRESSAVG: 40621500 11.2738 1.22303 -44.7728 1.22303 56.1855 -66.8533 -44.7728 -66.8533 4.28024 GPRESSAVG: 40621500 13.4551 1.35842 -45.5936 2.1626 56.9629 -67.0608 -44.7782 -68.2281 3.97667 TIMING: 40621500 CPU: 18774.1, 0.00973533/step Wall: 18774.1, 0.00973533/step, 25.3619 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40621500 1940.0390 10453.5132 6981.0414 93.3579 -81374.5668 520.2578 0.0000 0.0000 24300.2020 -37086.1554 308.8101 -61386.3575 -36927.6501 310.1781 230.0709 246.2588 350064.4002 23.9132 24.7982 LDB: ============= START OF LOAD BALANCING ============== 18778.2 LDB: ============== END OF LOAD BALANCING =============== 18778.2 LDB: =============== DONE WITH MIGRATION ================ 18778.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18778.6 LDB: Largest compute 2648 load 0.042387 is 12.8% of average load 0.332091 LDB: Average compute 0.012437 is 3.7% of average load 0.332091 LDB: TIME 18778.6 LOAD: AVG 0.332091 MAX 0.357642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18778.6 LOAD: AVG 0.332091 MAX 0.357642 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18778.6 LOAD: AVG 0.332091 MAX 0.351222 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18778.6 LDB: =============== DONE WITH MIGRATION ================ 18778.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40622000 -160.813 -231.541 130.668 -231.541 -511.477 57.5603 130.668 57.5603 97.6522 GPRESSURE: 40622000 -216.925 -227.638 134.049 -284.929 -513.715 164.929 83.5705 -32.5927 212.407 PRESSAVG: 40622000 -59.6734 -27.6061 48.9956 -27.6061 15.6903 3.02102 48.9956 3.02102 0.35385 GPRESSAVG: 40622000 -60.6803 -28.7747 48.3108 -26.2138 17.277 2.07653 50.0124 1.84846 -0.482298 TIMING: 40622000 CPU: 18779, 0.00983109/step Wall: 18779, 0.00983109/step, 25.61 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40622000 1933.0595 10541.6198 6892.3947 98.8775 -81291.6279 483.2282 0.0000 0.0000 24477.4076 -36865.0405 311.0621 -61342.4481 -36690.3513 310.7674 -191.5458 -172.7444 350031.4246 -14.5431 -14.6285 PRESSURE: 40622500 -388.392 -122.385 -64.1589 -122.385 -24.8089 -200.989 -64.1589 -200.989 569.19 GPRESSURE: 40622500 -339.472 -73.9327 -59.8788 39.7428 32.1555 -188.06 170.402 -249.888 504.794 PRESSAVG: 40622500 28.1367 -25.7952 8.378 -25.7952 -5.73535 26.8889 8.378 26.8889 -16.4663 GPRESSAVG: 40622500 30.1095 -27.0321 9.86116 -24.4441 -5.62086 28.9541 8.84947 26.3414 -15.6365 TIMING: 40622500 CPU: 18783.9, 0.0097323/step Wall: 18783.9, 0.0097323/step, 25.3513 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40622500 1894.0374 10474.9094 6868.4432 89.4684 -81151.9785 341.0495 0.0000 0.0000 24459.0632 -37025.0072 310.8290 -61484.0704 -36834.5179 311.4484 51.9965 65.8256 349559.1334 1.9784 2.9507 PRESSURE: 40623000 -32.16 18.6391 23.1325 18.6391 587.86 -148.18 23.1325 -148.18 37.1262 GPRESSURE: 40623000 30.0474 143.751 114.587 -18.9335 676.377 -125.187 -100.218 -204.958 -106.116 PRESSAVG: 40623000 -26.8994 -67.6356 -52.0497 -67.6356 -21.0632 46.6525 -52.0497 46.6525 -9.08637 GPRESSAVG: 40623000 -27.8753 -69.2908 -52.0737 -69.1082 -18.8657 45.1521 -51.7932 48.5305 -11.1632 TIMING: 40623000 CPU: 18788.7, 0.00975516/step Wall: 18788.7, 0.00975516/step, 25.4095 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40623000 1940.3437 10433.3671 6976.8360 101.3711 -81663.0082 667.1951 0.0000 0.0000 24460.9433 -37082.9519 310.8529 -61543.8951 -36906.2033 309.9803 197.6086 200.1029 348586.8598 -19.0163 -19.3014 LDB: ============= START OF LOAD BALANCING ============== 18793.8 LDB: ============== END OF LOAD BALANCING =============== 18793.8 LDB: =============== DONE WITH MIGRATION ================ 18793.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18794.2 LDB: Largest compute 2464 load 0.044418 is 13.4% of average load 0.330495 LDB: Average compute 0.012468 is 3.8% of average load 0.330495 LDB: TIME 18794.2 LOAD: AVG 0.330495 MAX 0.354625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18794.2 LOAD: AVG 0.330495 MAX 0.354625 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18794.2 LOAD: AVG 0.330495 MAX 0.350159 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18794.3 LDB: =============== DONE WITH MIGRATION ================ 18794.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40623500 211.91 -367.755 -124.432 -367.755 -208.642 23.0746 -124.432 23.0746 -124.048 GPRESSURE: 40623500 280.015 -376.248 -92.9514 -401.602 -117.525 -15.7332 32.5378 6.795 -240.89 PRESSAVG: 40623500 30.0063 -23.5892 3.04533 -23.5892 -0.203727 3.41049 3.04533 3.41049 10.8261 GPRESSAVG: 40623500 29.2883 -23.2369 1.26754 -22.6948 -0.00412909 5.09845 4.06924 2.71955 9.33022 TIMING: 40623500 CPU: 18793.6, 0.00978665/step Wall: 18793.6, 0.00978665/step, 25.4901 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40623500 1895.8256 10435.9820 6877.1888 87.4025 -81269.5062 577.3892 0.0000 0.0000 24438.0602 -36957.6578 310.5620 -61395.7181 -36775.9166 310.3955 -40.2596 -26.1333 350890.0895 13.5429 12.8715 PRESSURE: 40624000 -534.952 -160.731 190.901 -160.731 -43.9109 -163.111 190.901 -163.111 -170.894 GPRESSURE: 40624000 -634.038 -283.678 189.719 -221.651 82.1309 -32.6338 321.932 -185.413 -199.154 PRESSAVG: 40624000 -28.5937 -51.7376 28.7867 -51.7376 1.47788 31.4474 28.7867 31.4474 4.58795 GPRESSAVG: 40624000 -28.1927 -53.0004 30.7872 -53.0216 2.44533 31.7018 28.2378 32.7984 6.05298 TIMING: 40624000 CPU: 18798.5, 0.00969264/step Wall: 18798.5, 0.00969264/step, 25.2439 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40624000 1920.1812 10477.4685 6917.2743 74.4841 -81343.9218 443.2123 0.0000 0.0000 24316.4224 -37194.8790 309.0163 -61511.3015 -37023.4983 309.5403 -249.9189 -250.3537 350480.8993 -7.5093 -6.5648 PRESSURE: 40624500 -291.854 405.846 -8.37044 405.846 -112.844 -13.6503 -8.37044 -13.6503 -691.07 GPRESSURE: 40624500 -276.165 421.304 -57.3374 415.736 -126.985 -44.5477 -21.6507 -102.888 -616.642 PRESSAVG: 40624500 -84.5031 -29.0997 -27.5029 -29.0997 96.6479 1.68423 -27.5029 1.68423 1.81707 GPRESSAVG: 40624500 -83.4976 -28.8717 -28.8238 -29.1135 97.8375 2.06472 -28.1818 2.00019 3.06569 TIMING: 40624500 CPU: 18803.4, 0.00979552/step Wall: 18803.4, 0.00979552/step, 25.5105 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40624500 1873.8861 10576.8114 6892.7431 95.4035 -81532.0185 623.2183 0.0000 0.0000 24260.4059 -37209.5502 308.3044 -61469.9561 -37037.5329 309.0773 -365.2558 -339.9305 349430.2189 4.6539 5.8019 LDB: ============= START OF LOAD BALANCING ============== 18809.5 LDB: ============== END OF LOAD BALANCING =============== 18809.5 LDB: =============== DONE WITH MIGRATION ================ 18809.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18809.9 LDB: Largest compute 2464 load 0.042786 is 13.0% of average load 0.329152 LDB: Average compute 0.012453 is 3.8% of average load 0.329152 LDB: TIME 18809.9 LOAD: AVG 0.329152 MAX 0.357097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18809.9 LOAD: AVG 0.329152 MAX 0.357097 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18809.9 LOAD: AVG 0.329152 MAX 0.348634 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18809.9 LDB: =============== DONE WITH MIGRATION ================ 18809.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40625000 88.9936 351.451 -476.908 351.451 191.005 263.126 -476.908 263.126 -117.851 GPRESSURE: 40625000 114.467 378.18 -634.551 217.71 170.295 260.345 -515.996 119.28 -85.9711 PRESSAVG: 40625000 -15.3304 -27.4132 32.3227 -27.4132 -62.0275 -2.42348 32.3227 -2.42348 20.5501 GPRESSAVG: 40625000 -14.8959 -26.0273 30.6761 -28.6625 -62.3041 -3.3866 34.464 -3.21281 21.4279 TIMING: 40625000 CPU: 18808.3, 0.0098228/step Wall: 18808.3, 0.0098228/step, 25.5802 hours remaining, 3902.511719 MB of memory 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 1901.1051 10417.6314 6891.6008 89.7155 -81199.2718 511.1037 0.0000 0.0000 24240.0862 -37148.0292 308.0462 -61388.1154 -36961.0562 309.4307 54.0492 66.2638 350157.0540 -18.9359 -18.5907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40625000 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: 40625500 -83.8779 60.2393 101.343 60.2393 332.541 -148.099 101.343 -148.099 -120.377 GPRESSURE: 40625500 -60.4143 -119.395 -172.602 -99.2433 297.866 -160.001 -11.1962 -121.237 17.5321 PRESSAVG: 40625500 41.5319 -49.138 -22.9921 -49.138 -38.2441 35.5364 -22.9921 35.5364 8.20273 GPRESSAVG: 40625500 41.9715 -51.6892 -22.9615 -49.4084 -38.3386 35.5113 -25.967 36.6471 8.34027 TIMING: 40625500 CPU: 18815, 0.0134842/step Wall: 18815, 0.0134842/step, 35.1132 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40625500 1921.7468 10487.5385 6894.0926 88.2876 -81365.0727 679.1814 0.0000 0.0000 24251.8450 -37042.3808 308.1956 -61294.2258 -36861.6472 310.9869 42.7619 84.9946 349354.9104 3.8302 3.9911 PRESSURE: 40626000 -81.5741 22.0093 21.1109 22.0093 398.597 40.9312 21.1109 40.9312 -225.188 GPRESSURE: 40626000 -44.2673 -12.8433 228.877 -55.3662 454.728 -154.279 53.2665 -23.1476 -226.552 PRESSAVG: 40626000 39.0993 0.258619 -63.0349 0.258619 9.83977 -13.2841 -63.0349 -13.2841 17.7215 GPRESSAVG: 40626000 40.113 0.356487 -60.8136 -0.695924 12.6697 -14.0301 -64.54 -14.2704 15.4786 TIMING: 40626000 CPU: 18819.9, 0.00978074/step Wall: 18819.9, 0.00978074/step, 25.468 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40626000 1883.2504 10472.4113 6919.1130 92.3274 -81704.0866 777.0855 0.0000 0.0000 24411.0497 -37148.8492 310.2188 -61559.8990 -36967.4119 310.0703 30.6115 61.3026 350270.3634 22.2202 22.7537 PRESSURE: 40626500 -493.006 188.708 48.563 188.708 -194.844 334.56 48.563 334.56 -89.0625 GPRESSURE: 40626500 -487.706 398.39 105.192 234.57 -163.349 207.962 -123.3 247.694 -66.9076 PRESSAVG: 40626500 -54.7159 34.9643 7.97275 34.9643 53.6514 -16.3319 7.97275 -16.3319 -4.3055 GPRESSAVG: 40626500 -54.9637 33.6717 5.56749 33.885 53.4306 -16.6082 7.52524 -15.0016 -3.05735 TIMING: 40626500 CPU: 18824.8, 0.00972366/step Wall: 18824.8, 0.00972366/step, 25.318 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40626500 1938.0842 10493.8294 6868.7291 92.3661 -81323.2130 495.4767 0.0000 0.0000 24294.9789 -37139.7485 308.7438 -61434.7274 -36953.0855 309.6741 -258.9706 -239.3206 351261.2491 -1.7900 -1.5301 LDB: ============= START OF LOAD BALANCING ============== 18827 LDB: ============== END OF LOAD BALANCING =============== 18827 LDB: =============== DONE WITH MIGRATION ================ 18827 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18827.4 LDB: Largest compute 77 load 0.042079 is 12.7% of average load 0.330099 LDB: Average compute 0.012436 is 3.8% of average load 0.330099 LDB: TIME 18827.4 LOAD: AVG 0.330099 MAX 0.355343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18827.4 LOAD: AVG 0.330099 MAX 0.355343 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18827.4 LOAD: AVG 0.330099 MAX 0.34903 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18827.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18827.4 PRESSURE: 40627000 -96.6513 154.255 -152.587 154.255 112.086 509.578 -152.587 509.578 -283.747 GPRESSURE: 40627000 -7.38978 44.7345 -23.9908 -174.498 125.321 384.624 -111.856 374.139 -375.517 PRESSAVG: 40627000 -94.5105 -12.7212 -64.7432 -12.7212 16.139 4.28659 -64.7432 4.28659 0.414767 GPRESSAVG: 40627000 -92.3027 -14.7016 -64.5859 -12.1446 15.375 3.72162 -64.2433 2.90332 1.45866 TIMING: 40627000 CPU: 18829.6, 0.00974491/step Wall: 18829.6, 0.00974491/step, 25.372 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40627000 1952.2746 10407.8586 6908.2749 101.6834 -81730.2060 766.4144 0.0000 0.0000 24318.5842 -37275.1159 309.0437 -61593.7001 -37086.6967 308.7605 -89.4376 -85.8620 350041.5125 -25.9856 -25.1564 PRESSURE: 40627500 -225.988 34.0928 -231.414 34.0928 76.1894 -118.657 -231.414 -118.657 -243.012 GPRESSURE: 40627500 -221.223 48.2766 -97.1917 -40.8069 152.635 -259.32 -341.283 -310.963 -218.869 PRESSAVG: 40627500 -35.6737 -37.801 -46.1799 -37.801 35.8791 -40.514 -46.1799 -40.514 -2.36773 GPRESSAVG: 40627500 -37.2649 -36.0492 -45.8019 -37.8577 37.7352 -36.9975 -45.7687 -39.783 -2.32959 TIMING: 40627500 CPU: 18834.5, 0.00966986/step Wall: 18834.5, 0.00966986/step, 25.1752 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40627500 1916.4078 10441.5020 6843.5826 95.9861 -81430.5201 537.6413 0.0000 0.0000 24188.1647 -37407.2357 307.3863 -61595.4004 -37235.8367 309.0292 -130.9370 -95.8188 349929.8779 -0.7208 -0.6198 PRESSURE: 40628000 40.453 -28.3951 -346.096 -28.3951 4.51316 184.65 -346.096 184.65 -575.49 GPRESSURE: 40628000 -7.11186 63.2602 -289.434 -106.006 -50.6777 40.6008 -249.91 -1.35071 -505.98 PRESSAVG: 40628000 34.2149 35.3814 -18.6411 35.3814 -72.9936 -13.8357 -18.6411 -13.8357 13.0057 GPRESSAVG: 40628000 33.6582 34.1122 -17.3979 35.2365 -73.4581 -14.6101 -20.5448 -16.8238 11.5435 TIMING: 40628000 CPU: 18839.3, 0.00964406/step Wall: 18839.3, 0.00964406/step, 25.1067 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40628000 1906.9154 10450.3064 6863.9114 87.6523 -81539.7070 664.3253 0.0000 0.0000 24387.7987 -37178.7975 309.9233 -61566.5961 -36995.3639 309.1201 -176.8412 -187.9233 349767.0025 -8.5910 -9.4188 LDB: ============= START OF LOAD BALANCING ============== 18842.4 LDB: ============== END OF LOAD BALANCING =============== 18842.4 LDB: =============== DONE WITH MIGRATION ================ 18842.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18842.8 LDB: Largest compute 2553 load 0.044608 is 13.6% of average load 0.328957 LDB: Average compute 0.012465 is 3.8% of average load 0.328957 LDB: TIME 18842.8 LOAD: AVG 0.328957 MAX 0.359966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18842.8 LOAD: AVG 0.328957 MAX 0.359966 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18842.8 LOAD: AVG 0.328957 MAX 0.348235 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18842.8 LDB: =============== DONE WITH MIGRATION ================ 18842.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40628500 458.425 318.766 164.151 318.766 -620.823 -7.39004 164.151 -7.39004 -128.445 GPRESSURE: 40628500 467.128 192.895 72.5877 220.296 -462.243 -96.7868 138.815 -59.2213 -158.149 PRESSAVG: 40628500 -13.7938 -13.0673 -61.8992 -13.0673 -9.58189 -33.3628 -61.8992 -33.3628 14.4376 GPRESSAVG: 40628500 -13.1944 -14.8295 -61.7407 -13.3729 -9.38252 -32.6986 -63.747 -33.9328 13.1188 TIMING: 40628500 CPU: 18844.1, 0.00965659/step Wall: 18844.1, 0.00965659/step, 25.138 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40628500 1913.1598 10242.1641 6900.2820 96.2950 -81736.1444 739.1793 0.0000 0.0000 24497.0572 -37348.0070 311.3118 -61845.0642 -37171.9123 309.4151 -96.9475 -51.0879 349159.4994 -2.9793 -3.1527 PRESSURE: 40629000 253.561 138.29 10.7231 138.29 -281.489 -155.459 10.7231 -155.459 -433.557 GPRESSURE: 40629000 164.171 74.6118 -76.3256 11.7617 -162.524 -231.904 -184.504 -37.1298 -393.645 PRESSAVG: 40629000 51.7971 36.848 -38.3805 36.848 -7.13147 -21.1992 -38.3805 -21.1992 7.91458 GPRESSAVG: 40629000 52.0397 38.1386 -38.986 37.4221 -8.19273 -22.9234 -38.6726 -18.9752 8.60005 TIMING: 40629000 CPU: 18849, 0.00973128/step Wall: 18849, 0.00973128/step, 25.3311 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40629000 1858.3312 10467.2953 6878.2759 88.0171 -81510.7143 635.6487 0.0000 0.0000 24364.7899 -37218.3562 309.6309 -61583.1462 -37042.5678 309.1467 -153.8283 -130.6659 350570.1150 17.5267 17.4823 PRESSURE: 40629500 -257.707 70.9922 -137.67 70.9922 -11.7312 -46.2426 -137.67 -46.2426 131.276 GPRESSURE: 40629500 -170.829 66.1843 -235.91 -64.1967 -56.906 -17.2124 -97.5494 47.4415 203.991 PRESSAVG: 40629500 11.4372 -25.5002 -0.908923 -25.5002 20.0976 -59.917 -0.908923 -59.917 9.22979 GPRESSAVG: 40629500 12.4025 -24.9541 -0.20977 -25.2825 20.5406 -59.9676 -0.514492 -59.1998 8.80271 TIMING: 40629500 CPU: 18853.8, 0.00968668/step Wall: 18853.8, 0.00968668/step, 25.2136 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40629500 1900.1285 10288.7487 6929.1454 95.2828 -81115.5830 658.1124 0.0000 0.0000 24387.5541 -36856.6111 309.9202 -61244.1653 -36672.7581 309.4676 -46.0542 -7.9149 350720.7589 13.5882 13.9153 LDB: ============= START OF LOAD BALANCING ============== 18857.9 LDB: ============== END OF LOAD BALANCING =============== 18857.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18857.9 LDB: ============= START OF LOAD BALANCING ============== 18858.3 LDB: Largest compute 2553 load 0.041428 is 12.6% of average load 0.329791 LDB: Average compute 0.012429 is 3.8% of average load 0.329791 LDB: TIME 18858.3 LOAD: AVG 0.329791 MAX 0.357078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18858.3 LOAD: AVG 0.329791 MAX 0.357078 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18858.3 LOAD: AVG 0.329791 MAX 0.347782 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18858.3 LDB: =============== DONE WITH MIGRATION ================ 18858.3 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 -319.642 231.58 140.528 231.58 -89.2438 334.356 140.528 334.356 19.9048 GPRESSURE: 40630000 -282.462 176.636 17.3166 373.118 -129.923 381.028 121.782 163.529 128.862 PRESSAVG: 40630000 -37.2259 -56.941 -43.3575 -56.941 18.8152 15.0681 -43.3575 15.0681 -0.660919 GPRESSAVG: 40630000 -37.7346 -55.9579 -43.3211 -56.1686 18.8578 15.4108 -43.2082 13.0162 -0.477857 TIMING: 40630000 CPU: 18858.7, 0.009689/step Wall: 18858.7, 0.009689/step, 25.2183 hours remaining, 3902.511719 MB of memory 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 1866.5308 10433.6631 6953.6854 97.4963 -81145.4618 437.0179 0.0000 0.0000 24547.0467 -36810.0216 311.9471 -61357.0683 -36630.7915 311.7903 -129.6602 -94.5076 351809.6724 -6.3572 -6.4515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40630000 PRESSURE: 40630500 -531.509 -37.1443 -290.287 -37.1443 -564.778 -147.878 -290.287 -147.878 -81.5736 GPRESSURE: 40630500 -498.361 -201.046 -285.704 -177.497 -552.565 -109.385 -180.197 -93.3448 -85.1032 PRESSAVG: 40630500 -4.39238 -69.915 37.369 -69.915 16.7885 -8.71309 37.369 -8.71309 -2.06554 GPRESSAVG: 40630500 -5.42339 -69.9644 37.0581 -70.9412 15.7677 -7.64633 37.1573 -7.76358 -1.89072 TIMING: 40630500 CPU: 18863.5, 0.00958524/step Wall: 18863.5, 0.00958524/step, 24.9469 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40630500 1910.3928 10506.9722 6921.0983 90.0015 -81131.4724 365.0188 0.0000 0.0000 24301.6060 -37036.3828 308.8280 -61337.9888 -36855.7358 309.9152 -392.6202 -378.6763 351322.9902 3.4435 2.8179 PRESSURE: 40631000 -108.297 -177.243 73.422 -177.243 -6.3966 2.5526 73.422 2.5526 198.251 GPRESSURE: 40631000 -63.411 -68.3283 8.19435 -124.173 119.921 166.081 255.017 197.392 51.9684 PRESSAVG: 40631000 -50.7137 32.8113 2.80309 32.8113 15.7957 0.186827 2.80309 0.186827 -22.361 GPRESSAVG: 40631000 -48.5277 35.3716 0.456451 32.0058 14.338 0.758827 3.85656 -0.862968 -22.748 TIMING: 40631000 CPU: 18868.3, 0.00960723/step Wall: 18868.3, 0.00960724/step, 25.0028 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40631000 1847.5463 10698.8005 6933.0781 98.2517 -81441.9230 567.4581 0.0000 0.0000 24504.9493 -36791.8391 311.4121 -61296.7884 -36623.8999 310.6464 27.8524 36.1596 350457.9588 -19.0930 -18.9792 LDB: ============= START OF LOAD BALANCING ============== 18873.4 LDB: ============== END OF LOAD BALANCING =============== 18873.4 LDB: =============== DONE WITH MIGRATION ================ 18873.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18873.8 LDB: Largest compute 2658 load 0.041410 is 12.6% of average load 0.329834 LDB: Average compute 0.012477 is 3.8% of average load 0.329834 LDB: TIME 18873.8 LOAD: AVG 0.329834 MAX 0.355368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18873.8 LOAD: AVG 0.329834 MAX 0.355368 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18873.8 LOAD: AVG 0.329834 MAX 0.349056 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18873.8 LDB: =============== DONE WITH MIGRATION ================ 18873.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40631500 266.852 -114.217 -30.6345 -114.217 275.625 123.179 -30.6345 123.179 -462.131 GPRESSURE: 40631500 155.122 -83.4756 -60.4146 -106.351 412.27 -13.1292 -149.925 -21.8324 -398.457 PRESSAVG: 40631500 70.1276 8.90036 -69.1238 8.90036 -24.139 -48.0107 -69.1238 -48.0107 -12.641 GPRESSAVG: 40631500 68.2783 7.69927 -67.8504 8.97563 -23.1904 -49.6732 -69.6488 -47.9092 -11.908 TIMING: 40631500 CPU: 18873.1, 0.00970507/step Wall: 18873.1, 0.00970507/step, 25.2561 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40631500 1931.8223 10448.4539 6892.3149 84.4510 -81612.2827 746.2089 0.0000 0.0000 24452.8939 -37056.1377 310.7506 -61509.0316 -36887.7150 311.0747 26.7820 56.3120 350147.7464 11.1158 11.0600 PRESSURE: 40632000 176.267 -493.023 561.135 -493.023 252.98 156.048 561.135 156.048 -196.356 GPRESSURE: 40632000 148.48 -494.339 613.472 -430.175 360.478 52.456 411.138 -72.6513 -161.866 PRESSAVG: 40632000 -12.4663 -11.6079 68.8555 -11.6079 49.3675 -9.85795 68.8555 -9.85795 16.1665 GPRESSAVG: 40632000 -12.9687 -11.6391 67.8103 -11.4635 49.4148 -10.3555 66.0349 -10.5832 16.3651 TIMING: 40632000 CPU: 18878, 0.00965722/step Wall: 18878, 0.00965722/step, 25.1302 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40632000 1950.6432 10343.4315 6939.7065 86.4012 -81666.0197 595.4975 0.0000 0.0000 24391.5157 -37358.8242 309.9706 -61750.3399 -37178.6151 309.4849 77.6303 115.6973 347773.4272 17.6892 17.6037 PRESSURE: 40632500 136.364 -75.7653 -134.905 -75.7653 -103.461 3.90267 -134.905 3.90267 342.535 GPRESSURE: 40632500 168.393 89.2208 -126.656 -182.2 63.4273 -16.3302 -393.295 -83.5147 219.858 PRESSAVG: 40632500 -8.8917 -27.4688 4.28486 -27.4688 37.9792 16.6258 4.28486 16.6258 16.2677 GPRESSAVG: 40632500 -10.0016 -26.1075 3.10318 -25.7029 38.4284 16.0911 6.61088 17.9615 14.8766 TIMING: 40632500 CPU: 18882.8, 0.00965801/step Wall: 18882.8, 0.009658/step, 25.1309 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40632500 1895.8858 10411.3745 6874.7087 94.2589 -81560.4526 548.2178 0.0000 0.0000 24372.4603 -37363.5467 309.7284 -61736.0069 -37184.3497 308.9569 125.1460 150.5595 349507.8619 15.1184 14.4345 LDB: ============= START OF LOAD BALANCING ============== 18888.8 LDB: ============== END OF LOAD BALANCING =============== 18888.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18888.8 LDB: ============= START OF LOAD BALANCING ============== 18889.2 LDB: Largest compute 77 load 0.043808 is 13.3% of average load 0.329725 LDB: Average compute 0.012498 is 3.8% of average load 0.329725 LDB: TIME 18889.2 LOAD: AVG 0.329725 MAX 0.357863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18889.2 LOAD: AVG 0.329725 MAX 0.357863 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18889.2 LOAD: AVG 0.329725 MAX 0.348895 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18889.2 LDB: =============== DONE WITH MIGRATION ================ 18889.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40633000 247.664 -138.699 157.987 -138.699 169.282 386.06 157.987 386.06 330.021 GPRESSURE: 40633000 495.134 -56.4309 -58.3833 -201.69 149.906 291.93 -18.4325 584.891 180.24 PRESSAVG: 40633000 -12.6664 -22.5597 -7.40305 -22.5597 36.6582 27.1481 -7.40305 27.1481 24.0174 GPRESSAVG: 40633000 -13.207 -21.5291 -7.71937 -22.7349 39.6567 28.2559 -8.17973 25.7098 23.2498 TIMING: 40633000 CPU: 18887.6, 0.00969403/step Wall: 18887.6, 0.00969403/step, 25.2233 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40633000 1898.6772 10367.8330 6921.4151 98.6199 -81568.3907 718.5793 0.0000 0.0000 24316.6662 -37246.6000 309.0194 -61563.2662 -37072.0101 309.3380 248.9892 275.0930 349453.9370 16.0031 16.5665 PRESSURE: 40633500 115.982 24.512 176.574 24.512 -127.024 255.015 176.574 255.015 603.442 GPRESSURE: 40633500 130.618 -97.6395 174.454 152.26 -19.3978 159.775 22.7764 96.0594 589.586 PRESSAVG: 40633500 19.7468 -31.3015 23.6356 -31.3015 7.43466 -8.18069 23.6356 -8.18069 -10.1585 GPRESSAVG: 40633500 17.8105 -31.2544 22.2856 -30.436 6.8566 -8.87905 23.8781 -6.45722 -8.73201 TIMING: 40633500 CPU: 18892.5, 0.00966491/step Wall: 18892.5, 0.00966491/step, 25.1462 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40633500 1924.2072 10372.3884 6893.6084 90.1599 -81728.2122 997.1138 0.0000 0.0000 24427.2446 -37023.4899 310.4246 -61450.7345 -36846.5472 310.2610 197.4665 233.6022 350611.7127 5.6743 5.3117 PRESSURE: 40634000 -393.355 11.7269 -34.3911 11.7269 -561.427 304.501 -34.3911 304.501 -140.632 GPRESSURE: 40634000 -326.748 222.076 -259.857 80.7224 -516.577 224.323 135.552 285.62 -181.708 PRESSAVG: 40634000 -35.609 6.23948 -22.9104 6.23948 4.37979 -35.4094 -22.9104 -35.4094 7.02083 GPRESSAVG: 40634000 -34.4309 7.03091 -22.5993 5.47273 1.69189 -36.2371 -24.9341 -34.5208 5.78551 TIMING: 40634000 CPU: 18897.3, 0.00971104/step Wall: 18897.3, 0.00971105/step, 25.2649 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40634000 1879.2121 10532.7958 6855.9372 100.2606 -81767.8053 724.6546 0.0000 0.0000 24472.7517 -37202.1933 311.0029 -61674.9450 -37026.2354 309.9683 -365.1379 -341.6775 351321.4423 -8.0695 -8.9845 PRESSURE: 40634500 31.4106 -34.9619 328.358 -34.9619 -238.389 -309.365 328.358 -309.365 -142.245 GPRESSURE: 40634500 -35.7032 -74.5344 268.595 -4.31826 -246.89 -251.813 284.215 -246.341 -37.1446 PRESSAVG: 40634500 48.6412 53.87 -36.6628 53.87 -0.64009 -47.4167 -36.6628 -47.4167 17.7381 GPRESSAVG: 40634500 47.0223 53.5623 -37.1021 51.5097 -0.427655 -45.3515 -31.5581 -45.8916 18.4473 TIMING: 40634500 CPU: 18902.2, 0.00969691/step Wall: 18902.2, 0.00969691/step, 25.2268 hours remaining, 3902.511719 MB of memory in use. ENERGY: 40634500 1928.2901 10394.1542 6864.9801 89.5313 -81447.1297 594.9300 0.0000 0.0000 24527.8441 -37047.3998 311.7030 -61575.2439 -36873.7860 310.4530 -116.4078 -106.5791 349417.4195 21.9131 21.6806 LDB: ============= START OF LOAD BALANCING ============== 18904.4 LDB: ============== END OF LOAD BALANCING =============== 18904.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18904.4 LDB: ============= START OF LOAD BALANCING ============== 18904.8 LDB: Largest compute 77 load 0.043338 is 13.1% of average load 0.330610 LDB: Average compute 0.012511 is 3.8% of average load 0.330610 LDB: TIME 18904.8 LOAD: AVG 0.33061 MAX 0.355804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3902.51 MB LDB: TIME 18904.8 LOAD: AVG 0.33061 MAX 0.355804 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: TIME 18904.8 LOAD: AVG 0.33061 MAX 0.349472 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3902.51 MB LDB: ============== END OF LOAD BALANCING =============== 18904.8 LDB: =============== DONE WITH MIGRATION ================ 18904.8 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 -51.5837 -8.24089 109.732 -8.24089 49.6966 14.5618 109.732 14.5618 -437.953 GPRESSURE: 40635000 15.4541 -10.7287 31.8392 48.5949 46.0595 96.4381 163.326 -43.8555 -363.326 PRESSAVG: 40635000 12.2842 95.9609 -32.5422 95.9609 -40.2969 37.6082 -32.5422 37.6082 11.4895 GPRESSAVG: 40635000 12.5936 97.0364 -31.1437 96.1327 -38.4318 37.7519 -31.8259 38.8673 11.6343 TIMING: 40635000 CPU: 18907.1, 0.00984658/step Wall: 18907.1, 0.00984658/step, 25.6148 hours remaining, 3908.511719 MB of memory 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 1913.2193 10397.7994 6894.2782 100.1139 -81643.1632 699.7268 0.0000 0.0000 24391.3333 -37246.6924 309.9682 -61638.0257 -37083.2223 309.6581 -146.6134 -100.6041 351502.0229 -5.5077 -4.7346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40635000 PRESSURE: 40635500 -48.9601 -15.1174 -277.787 -15.1174 -193.356 376.751 -277.787 376.751 -150.291 GPRESSURE: 40635500 -69.7585 114.642 -201.05 24.7411 -57.9014 309.311 -72.0132 304.932 -175.333 PRESSAVG: 40635500 -34.5494 49.7439 6.81635 49.7439 3.37622 3.69198 6.81635 3.69198 -33.9575 GPRESSAVG: 40635500 -36.7664 47.5874 6.85887 50.59 4.85788 3.21916 4.97602 3.16946 -33.6486 TIMING: 40635500 CPU: 18911.9, 0.00966572/step Wall: 18911.9, 0.00966572/step, 25.143 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40635500 1893.5340 10459.4241 6892.4364 87.6506 -81471.7860 620.8346 0.0000 0.0000 24315.8433 -37202.0632 309.0089 -61517.9065 -37021.2347 309.5003 -130.8690 -100.9977 349248.1655 -21.7102 -21.8524 PRESSURE: 40636000 380.026 -73.7925 20.5491 -73.7925 329.746 -98.0998 20.5491 -98.0998 307.167 GPRESSURE: 40636000 287.171 -8.77016 -4.48914 -86.7267 441.672 -212.228 -52.7536 -6.34665 358.813 PRESSAVG: 40636000 0.936896 33.2119 -43.6304 33.2119 -9.23975 81.7037 -43.6304 81.7037 21.8592 GPRESSAVG: 40636000 1.95802 35.877 -42.2591 32.2035 -10.086 83.6744 -42.0485 80.6149 22.5493 TIMING: 40636000 CPU: 18916.8, 0.00973318/step Wall: 18916.8, 0.00973318/step, 25.3171 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40636000 1907.1094 10473.8718 6940.2590 91.8980 -81335.5349 538.9397 0.0000 0.0000 24320.7059 -37062.7511 309.0707 -61383.4570 -36895.9290 310.4749 338.9800 362.5521 349755.2217 4.5188 4.8071 LDB: ============= START OF LOAD BALANCING ============== 18919.9 LDB: ============== END OF LOAD BALANCING =============== 18919.9 LDB: =============== DONE WITH MIGRATION ================ 18919.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18920.3 LDB: Largest compute 2465 load 0.042447 is 12.8% of average load 0.331291 LDB: Average compute 0.012455 is 3.8% of average load 0.331291 LDB: TIME 18920.3 LOAD: AVG 0.331291 MAX 0.357076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 18920.3 LOAD: AVG 0.331291 MAX 0.357076 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 18920.3 LOAD: AVG 0.331291 MAX 0.349533 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 18920.3 LDB: =============== DONE WITH MIGRATION ================ 18920.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40636500 -135.625 -287.363 208.9 -287.363 134.429 99.7923 208.9 99.7923 -34.5043 GPRESSURE: 40636500 -80.9873 -184.443 300.589 -194.345 252.6 324.717 87.5194 38.5962 -129.147 PRESSAVG: 40636500 13.205 -12.1209 -4.57092 -12.1209 -22.8343 -13.3142 -4.57092 -13.3142 18.0753 GPRESSAVG: 40636500 14.9201 -11.6913 -5.2826 -10.8748 -24.0471 -13.6367 -6.09442 -10.5569 18.5414 TIMING: 40636500 CPU: 18921.7, 0.00972428/step Wall: 18921.7, 0.00972428/step, 25.2926 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40636500 1888.1673 10404.6245 6912.0184 93.3612 -81281.2705 462.0582 0.0000 0.0000 24397.3195 -37123.7214 310.0443 -61521.0409 -36948.1518 310.0771 -11.9002 14.1552 350379.5906 2.8153 3.1381 PRESSURE: 40637000 -34.0889 396.024 -59.2079 396.024 -303.061 -111.858 -59.2079 -111.858 -234.997 GPRESSURE: 40637000 -21.9291 319.227 15.5236 436.081 -306.554 -207.91 103.819 134.879 -263.688 PRESSAVG: 40637000 -40.9585 71.241 44.9973 71.241 34.5131 13.1548 44.9973 13.1548 19.2393 GPRESSAVG: 40637000 -40.9892 70.087 44.8547 71.5389 36.0989 12.5674 47.9894 10.7267 17.4136 TIMING: 40637000 CPU: 18926.5, 0.00973271/step Wall: 18926.5, 0.00973271/step, 25.3132 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40637000 1947.6274 10448.3123 6914.5430 93.5822 -81487.6241 573.5016 0.0000 0.0000 24275.2944 -37234.7633 308.4936 -61510.0576 -37076.6297 309.6650 -190.7157 -197.3903 350982.3737 4.2646 4.1744 PRESSURE: 40637500 -115.816 -146.493 -92.8591 -146.493 155.538 -250.758 -92.8591 -250.758 -389.114 GPRESSURE: 40637500 -201.965 -45.8257 -52.831 -50.3616 224.265 -204.589 -43.8343 -132.976 -323.177 PRESSAVG: 40637500 16.8321 35.4111 10.7819 35.4111 0.386703 22.9155 10.7819 22.9155 -1.10499 GPRESSAVG: 40637500 15.6922 37.2159 11.1315 34.5325 1.10561 22.7496 11.0512 25.1747 -0.871731 TIMING: 40637500 CPU: 18931.4, 0.00967709/step Wall: 18931.4, 0.00967709/step, 25.1672 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40637500 1888.1907 10511.5264 6925.0823 80.6772 -81325.4447 529.9933 0.0000 0.0000 24203.9815 -37185.9933 307.5873 -61389.9749 -37006.8030 309.7547 -116.4639 -100.2921 349570.8173 5.3713 5.3087 LDB: ============= START OF LOAD BALANCING ============== 18935.5 LDB: ============== END OF LOAD BALANCING =============== 18935.5 LDB: =============== DONE WITH MIGRATION ================ 18935.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18935.9 LDB: Largest compute 77 load 0.044158 is 13.4% of average load 0.329410 LDB: Average compute 0.012428 is 3.8% of average load 0.329410 LDB: TIME 18935.9 LOAD: AVG 0.32941 MAX 0.354262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 18935.9 LOAD: AVG 0.32941 MAX 0.354262 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 18935.9 LOAD: AVG 0.32941 MAX 0.34891 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 18935.9 LDB: =============== DONE WITH MIGRATION ================ 18935.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40638000 -291.518 114.342 -110.425 114.342 -630.623 110.17 -110.425 110.17 151.013 GPRESSURE: 40638000 -283.393 117.554 -66.2816 153.079 -584.88 164.298 -79.4055 107.789 183.118 PRESSAVG: 40638000 -30.9716 -17.3219 -16.9712 -17.3219 -9.01683 89.843 -16.9712 89.843 16.5624 GPRESSAVG: 40638000 -29.9121 -16.3304 -16.523 -17.0072 -7.03134 89.9796 -18.1122 89.559 15.7788 TIMING: 40638000 CPU: 18936.2, 0.00970197/step Wall: 18936.2, 0.00970197/step, 25.2305 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40638000 1979.7453 10443.7451 6848.6519 86.4982 -81641.6028 638.6744 0.0000 0.0000 24350.7951 -37293.4927 309.4531 -61644.2878 -37110.4485 310.2314 -257.0428 -228.3853 350916.8408 -7.8087 -7.0549 PRESSURE: 40638500 -7.21723 -75.939 101.408 -75.939 -359.887 -132.237 101.408 -132.237 -241.063 GPRESSURE: 40638500 29.1303 66.7919 190.72 -38.1414 -356.187 -196.443 147.214 -9.32384 -231.737 PRESSAVG: 40638500 -25.8073 -36.1854 -23.048 -36.1854 8.14819 13.7711 -23.048 13.7711 1.10538 GPRESSAVG: 40638500 -26.405 -37.7998 -22.7699 -39.1582 7.10237 15.3524 -20.6288 12.2914 0.356031 TIMING: 40638500 CPU: 18941, 0.0095847/step Wall: 18941, 0.0095847/step, 24.9242 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40638500 1876.5781 10482.6365 6912.3844 99.5176 -81685.5502 611.7350 0.0000 0.0000 24348.1508 -37354.5478 309.4195 -61702.6986 -37173.7938 309.6208 -202.7223 -186.2645 351128.6253 -5.5179 -6.3155 PRESSURE: 40639000 -95.3002 40.2416 111.044 40.2416 3.26867 97.7134 111.044 97.7134 -15.7314 GPRESSURE: 40639000 -85.7466 -37.7585 131.158 31.7999 -70.602 -75.217 -37.5014 -7.46607 34.1937 PRESSAVG: 40639000 -1.04489 -21.4978 -40.8365 -21.4978 0.399841 82.1248 -40.8365 82.1248 -15.6146 GPRESSAVG: 40639000 -2.14261 -21.8897 -39.3827 -21.907 -0.609704 81.3912 -40.9627 82.6433 -13.9009 TIMING: 40639000 CPU: 18945.8, 0.00963143/step Wall: 18945.8, 0.00963144/step, 25.0444 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40639000 1910.3094 10494.2118 6926.1597 89.6942 -81523.8062 524.3194 0.0000 0.0000 24397.1158 -37181.9960 310.0417 -61579.1118 -37001.7751 309.2127 -35.9210 -40.7183 350193.7660 -5.4199 -5.5511 LDB: ============= START OF LOAD BALANCING ============== 18950.9 LDB: ============== END OF LOAD BALANCING =============== 18950.9 LDB: =============== DONE WITH MIGRATION ================ 18950.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18951.3 LDB: Largest compute 77 load 0.042206 is 12.7% of average load 0.331242 LDB: Average compute 0.012455 is 3.8% of average load 0.331242 LDB: TIME 18951.3 LOAD: AVG 0.331242 MAX 0.354923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 18951.3 LOAD: AVG 0.331242 MAX 0.354923 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 18951.3 LOAD: AVG 0.331242 MAX 0.350014 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 18951.3 LDB: =============== DONE WITH MIGRATION ================ 18951.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40639500 -664.113 -100.989 225.029 -100.989 -525.164 -145.273 225.029 -145.273 94.1257 GPRESSURE: 40639500 -644.129 -66.1819 89.3031 -53.6538 -480.19 -40.0385 163.035 -32.8985 84.2063 PRESSAVG: 40639500 -1.20094 -27.1072 -61.2165 -27.1072 41.2066 -8.17956 -61.2165 -8.17956 7.42832 GPRESSAVG: 40639500 -2.7391 -25.5423 -61.1177 -26.7294 41.643 -6.09074 -63.1382 -9.08477 8.64103 TIMING: 40639500 CPU: 18950.7, 0.00967657/step Wall: 18950.7, 0.00967657/step, 25.1604 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40639500 1933.5298 10387.5512 6902.9040 88.8947 -81376.8982 480.3624 0.0000 0.0000 24388.4852 -37195.1709 309.9320 -61583.6561 -37015.9293 309.5578 -365.0505 -346.7042 351851.2294 15.8113 15.8483 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: 40640000 149.147 164.558 324.287 164.558 251.186 -84.5105 324.287 -84.5105 -190.774 GPRESSURE: 40640000 273.583 24.7907 190.991 239.825 221.04 89.6324 309.897 -98.4166 -187.42 PRESSAVG: 40640000 -75.0254 -29.3937 17.685 -29.3937 53.4933 30.2914 17.685 30.2914 -18.7162 GPRESSAVG: 40640000 -75.6284 -30.8347 17.1397 -30.776 52.6072 29.2164 20.1421 31.6795 -21.7369 TIMING: 40640000 CPU: 18955.4, 0.00954962/step Wall: 18955.4, 0.00954962/step, 24.829 hours remaining, 3908.511719 MB of memory 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 1869.2502 10329.2989 6899.5958 98.9971 -81584.4961 686.7512 0.0000 0.0000 24411.5801 -37289.0228 310.2255 -61700.6029 -37112.3741 309.0925 69.8529 102.4008 351329.9097 -13.4161 -14.9194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40640000 PRESSURE: 40640500 -315.235 -234.125 -162.232 -234.125 -129.955 -169.088 -162.232 -169.088 -345.369 GPRESSURE: 40640500 -356.771 -336.636 -181.063 -193.917 6.28498 -242.759 -244.365 -189.059 -350.25 PRESSAVG: 40640500 -57.661 3.26602 -26.5555 3.26602 50.6096 -14.3216 -26.5555 -14.3216 -13.2424 GPRESSAVG: 40640500 -58.3063 2.90852 -24.3429 2.31228 50.0428 -12.4559 -24.4509 -14.5504 -14.1186 TIMING: 40640500 CPU: 18960.2, 0.00961839/step Wall: 18960.2, 0.00961839/step, 25.0065 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40640500 1938.4186 10474.6969 6888.2380 82.6198 -81586.3716 602.6216 0.0000 0.0000 24268.8800 -37330.8967 308.4121 -61599.7767 -37153.9776 309.2378 -263.5193 -233.5787 350947.0719 -6.7646 -7.4607 LDB: ============= START OF LOAD BALANCING ============== 18966.3 LDB: ============== END OF LOAD BALANCING =============== 18966.3 LDB: =============== DONE WITH MIGRATION ================ 18966.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18966.7 LDB: Largest compute 2466 load 0.044820 is 13.6% of average load 0.329256 LDB: Average compute 0.012429 is 3.8% of average load 0.329256 LDB: TIME 18966.7 LOAD: AVG 0.329256 MAX 0.357597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 18966.7 LOAD: AVG 0.329256 MAX 0.357597 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 18966.7 LOAD: AVG 0.329256 MAX 0.348551 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 18966.7 LDB: =============== DONE WITH MIGRATION ================ 18966.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40641000 176.395 -29.9643 -63.8112 -29.9643 -160.204 90.0904 -63.8112 90.0904 142.031 GPRESSURE: 40641000 189.042 -103.633 -125.542 -130.896 -58.3697 171.829 14.1521 253.888 94.7854 PRESSAVG: 40641000 -21.0585 -10.6609 8.64643 -10.6609 9.63435 -79.0315 8.64643 -79.0315 11.3706 GPRESSAVG: 40641000 -22.1746 -9.74115 7.66178 -12.4804 8.15849 -79.0776 6.66816 -79.2208 10.2939 TIMING: 40641000 CPU: 18965.1, 0.0097114/step Wall: 18965.1, 0.0097114/step, 25.2469 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40641000 1948.5368 10367.1979 6948.0168 102.5057 -81800.1664 899.7222 0.0000 0.0000 24344.4720 -37189.7151 309.3727 -61534.1871 -37009.4786 309.2147 52.7404 75.1527 350265.4061 -0.0178 -1.2408 PRESSURE: 40641500 -115.327 92.9399 -58.7784 92.9399 -333.512 427.574 -58.7784 427.574 -315.591 GPRESSURE: 40641500 -32.4568 321.061 -13.325 -21.8714 -355.526 389.479 -77.6423 518.84 -307.281 PRESSAVG: 40641500 12.1698 21.3148 41.2911 21.3148 -9.32108 -0.835345 41.2911 -0.835345 12.6118 GPRESSAVG: 40641500 12.2757 21.5991 41.2493 21.2684 -10.2214 -1.2082 40.1623 -0.273487 11.8773 TIMING: 40641500 CPU: 18969.9, 0.00969302/step Wall: 18969.9, 0.00969302/step, 25.1978 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40641500 1918.9188 10380.8041 6930.6535 90.0730 -81399.0746 505.3639 0.0000 0.0000 24409.8202 -37163.4410 310.2032 -61573.2612 -36992.4674 309.1820 -254.8099 -231.7547 351222.4809 5.1535 4.6439 PRESSURE: 40642000 -99.9633 274.384 152.531 274.384 -483.708 -263.708 152.531 -263.708 -221.823 GPRESSURE: 40642000 -119.926 374.997 265.083 145.88 -348.569 -231.141 99.6142 -267.444 -254.611 PRESSAVG: 40642000 41.276 -4.67747 -0.0780351 -4.67747 -15.5127 4.31848 -0.0780351 4.31848 9.43513 GPRESSAVG: 40642000 39.1731 -6.15818 -0.602872 -3.88066 -14.9385 3.18148 -0.706244 5.36181 9.81032 TIMING: 40642000 CPU: 18974.8, 0.0096264/step Wall: 18974.8, 0.0096264/step, 25.0233 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40642000 1884.5656 10401.4530 6855.4754 77.6226 -81186.3853 360.5466 0.0000 0.0000 24420.6293 -37186.0930 310.3405 -61606.7223 -37009.8833 309.5401 -268.4980 -241.0353 351272.8247 11.7328 11.3483 PRESSURE: 40642500 51.6517 185.957 -131.082 185.957 -85.7766 -60.9832 -131.082 -60.9832 107.271 GPRESSURE: 40642500 -71.6198 267.715 -66.0657 180.213 -73.5266 29.2941 -114.9 23.4209 233.12 PRESSAVG: 40642500 -19.8678 18.4619 43.907 18.4619 23.9279 3.93692 43.907 3.93692 29.4849 GPRESSAVG: 40642500 -19.7703 19.1961 46.1077 17.6323 22.8458 3.62676 44.1592 1.83318 28.217 TIMING: 40642500 CPU: 18979.6, 0.00970311/step Wall: 18979.6, 0.00970311/step, 25.2213 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40642500 1884.7411 10563.2343 6896.5044 93.5062 -81343.0093 635.9812 0.0000 0.0000 24306.4956 -36962.5466 308.8901 -61269.0422 -36795.1467 309.7741 24.3819 29.3244 351000.2501 11.1817 10.4308 LDB: ============= START OF LOAD BALANCING ============== 18981.8 LDB: ============== END OF LOAD BALANCING =============== 18981.8 LDB: =============== DONE WITH MIGRATION ================ 18981.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18982.2 LDB: Largest compute 78 load 0.045905 is 13.9% of average load 0.330738 LDB: Average compute 0.012458 is 3.8% of average load 0.330738 LDB: TIME 18982.2 LOAD: AVG 0.330738 MAX 0.361046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 18982.2 LOAD: AVG 0.330738 MAX 0.361046 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 18982.2 LOAD: AVG 0.330738 MAX 0.349137 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 18982.2 LDB: =============== DONE WITH MIGRATION ================ 18982.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40643000 -338.351 -35.6801 -99.7167 -35.6801 -159.413 -34.9832 -99.7167 -34.9832 130.349 GPRESSURE: 40643000 -208.471 -158.865 -152.935 151.8 -223.037 108.101 28.3583 -142.509 123.155 PRESSAVG: 40643000 -1.9029 49.9615 29.8657 49.9615 15.7829 24.8817 29.8657 24.8817 -7.17259 GPRESSAVG: 40643000 -1.66219 46.9261 29.4543 48.5864 16.799 26.487 31.1551 24.961 -8.04519 TIMING: 40643000 CPU: 18984.5, 0.00974056/step Wall: 18984.5, 0.00974056/step, 25.3173 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40643000 1860.7238 10354.2670 6864.5985 76.1072 -81371.4587 592.7105 0.0000 0.0000 24432.9577 -37190.0941 310.4972 -61623.0518 -37017.9381 309.7158 -122.4719 -102.7843 352190.7658 2.2358 2.3639 PRESSURE: 40643500 -155.771 220.398 -45.3494 220.398 547.68 137.012 -45.3494 137.012 -93.5724 GPRESSURE: 40643500 -15.5479 314.255 -35.8532 119.54 591.111 77.5466 72.1184 19.1619 -180.103 PRESSAVG: 40643500 -77.6061 62.8079 -5.39314 62.8079 44.123 18.8859 -5.39314 18.8859 26.9078 GPRESSAVG: 40643500 -78.2938 63.0186 -3.95711 63.3389 44.3036 18.376 -5.30504 18.3528 26.9837 TIMING: 40643500 CPU: 18989.4, 0.00974934/step Wall: 18989.4, 0.00974935/step, 25.3388 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40643500 1861.7100 10377.1816 6901.1395 73.6212 -81349.8677 554.1019 0.0000 0.0000 24377.7713 -37204.3420 309.7959 -61582.1133 -37021.5888 309.2409 99.4456 131.8201 351434.0812 -2.1918 -2.3355 PRESSURE: 40644000 239.996 -218.617 190.143 -218.617 -129.481 -162.219 190.143 -162.219 85.7702 GPRESSURE: 40644000 284.228 -297.175 229.773 -91.9694 29.1746 -189.971 -67.9943 -144.44 -52.4123 PRESSAVG: 40644000 56.7135 -48.0248 45.8244 -48.0248 -44.3603 -9.90185 45.8244 -9.90185 -3.19721 GPRESSAVG: 40644000 56.3914 -50.1159 48.4632 -47.5183 -44.8661 -9.65129 46.408 -8.75197 -3.63775 TIMING: 40644000 CPU: 18994.3, 0.00980056/step Wall: 18994.3, 0.00980056/step, 25.4706 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40644000 1925.2629 10386.6710 6912.3025 89.0057 -81520.6176 712.2203 0.0000 0.0000 24255.8797 -37239.2755 308.2469 -61495.1552 -37064.6148 308.5403 65.4285 86.9967 350774.2501 3.0520 2.6292 LDB: ============= START OF LOAD BALANCING ============== 18997.4 LDB: ============== END OF LOAD BALANCING =============== 18997.4 LDB: =============== DONE WITH MIGRATION ================ 18997.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18997.8 LDB: Largest compute 2561 load 0.044552 is 13.6% of average load 0.328533 LDB: Average compute 0.012395 is 3.8% of average load 0.328533 LDB: TIME 18997.8 LOAD: AVG 0.328533 MAX 0.351822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 18997.8 LOAD: AVG 0.328533 MAX 0.351822 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 18997.8 LOAD: AVG 0.328533 MAX 0.347983 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 18997.8 LDB: =============== DONE WITH MIGRATION ================ 18997.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40644500 -18.2191 -209.131 -19.4562 -209.131 -290.219 124.955 -19.4562 124.955 -210.103 GPRESSURE: 40644500 -65.0343 14.6355 37.5311 -207.76 -286.224 115.206 -92.3081 93.8387 -185.944 PRESSAVG: 40644500 29.235 -21.914 51.4907 -21.914 -18.2895 -53.4744 51.4907 -53.4744 -10.5812 GPRESSAVG: 40644500 27.9236 -22.7 50.5165 -21.1331 -18.8947 -54.4691 53.0607 -53.8529 -10.2201 TIMING: 40644500 CPU: 18999.2, 0.00979488/step Wall: 18999.2, 0.00979488/step, 25.4544 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40644500 1925.9899 10472.9321 6875.7683 82.8426 -81411.2439 548.8223 0.0000 0.0000 24182.1587 -37322.7298 307.3100 -61504.8885 -37148.5099 308.9823 -172.8470 -179.0676 351166.3147 0.1214 -0.3970 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 417.201 -63.1066 144.454 -63.1066 314.116 191.72 144.454 191.72 -178.472 GPRESSURE: 40645000 379.097 4.54394 246.535 -27.2116 301.739 105.715 35.7499 302.569 -49.0929 PRESSAVG: 40645000 32.0195 12.3814 13.7191 12.3814 -6.44001 24.7593 13.7191 24.7593 18.8146 GPRESSAVG: 40645000 33.0169 12.6381 14.3385 15.3936 -5.23457 24.4013 12.3768 25.0068 17.4632 TIMING: 40645000 CPU: 19004, 0.0097296/step Wall: 19004, 0.0097296/step, 25.2834 hours remaining, 3908.511719 MB of memory 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 1873.5434 10408.3002 6911.0162 92.8061 -81373.9899 568.0893 0.0000 0.0000 24610.3580 -36909.8767 312.7516 -61520.2347 -36724.5972 309.4910 184.2817 210.5812 350924.9011 14.7980 15.0818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40645000 PRESSURE: 40645500 432.648 123.469 120.995 123.469 -528.746 -330.085 120.995 -330.085 -46.9907 GPRESSURE: 40645500 440.676 134.431 117.335 125.386 -394.744 -156.285 125.927 -390.509 -193.849 PRESSAVG: 40645500 -24.7901 -32.0505 23.2505 -32.0505 27.0783 -47.6735 23.2505 -47.6735 25.0315 GPRESSAVG: 40645500 -24.9212 -30.2499 22.5348 -32.0996 30.6765 -48.841 23.2265 -48.1184 24.2736 TIMING: 40645500 CPU: 19008.9, 0.00975851/step Wall: 19008.9, 0.00975851/step, 25.3572 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40645500 1933.9484 10617.1647 6905.2999 96.0220 -81548.0828 727.9696 0.0000 0.0000 24598.2885 -36669.3897 312.5983 -61267.6782 -36494.6320 312.1498 -47.6962 -49.3058 350585.7664 9.1066 10.0096 LDB: ============= START OF LOAD BALANCING ============== 19013 LDB: ============== END OF LOAD BALANCING =============== 19013 LDB: =============== DONE WITH MIGRATION ================ 19013 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19013.4 LDB: Largest compute 78 load 0.043924 is 13.3% of average load 0.331041 LDB: Average compute 0.012446 is 3.8% of average load 0.331041 LDB: TIME 19013.4 LOAD: AVG 0.331041 MAX 0.354846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19013.4 LOAD: AVG 0.331041 MAX 0.354846 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19013.4 LOAD: AVG 0.331041 MAX 0.350513 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19013.4 LDB: =============== DONE WITH MIGRATION ================ 19013.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40646000 279.382 409.23 -18.2879 409.23 121.374 117.253 -18.2879 117.253 690.787 GPRESSURE: 40646000 252.403 266.918 59.3859 241.876 217.069 122.43 -256.773 99.8777 670.481 PRESSAVG: 40646000 -27.5674 28.9066 -8.61037 28.9066 -19.8471 39.831 -8.61037 39.831 -29.073 GPRESSAVG: 40646000 -26.5917 28.9203 -8.19922 30.2213 -19.2236 38.8077 -9.84445 39.6267 -29.1614 TIMING: 40646000 CPU: 19013.8, 0.00979856/step Wall: 19013.8, 0.00979857/step, 25.4599 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40646000 1890.9748 10406.0958 6882.6541 100.5636 -81539.6553 784.8914 0.0000 0.0000 24636.8251 -36837.6506 313.0880 -61474.4758 -36666.6820 310.8949 363.8476 379.9843 350979.2764 -25.4959 -24.9923 PRESSURE: 40646500 382.552 210.129 -341.179 210.129 -257.083 205.853 -341.179 205.853 -92.1172 GPRESSURE: 40646500 315.235 203.941 -400.483 241.957 -123.876 221.147 -81.9019 5.59317 -121.316 PRESSAVG: 40646500 -19.8075 6.46554 -16.3129 6.46554 32.6856 -21.1839 -16.3129 -21.1839 -0.93494 GPRESSAVG: 40646500 -21.2156 7.06326 -17.548 5.23381 32.9303 -22.2808 -15.3363 -18.058 -1.65729 TIMING: 40646500 CPU: 19018.6, 0.0096617/step Wall: 19018.6, 0.0096617/step, 25.103 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40646500 1966.8086 10461.7768 6929.2571 87.7653 -81628.1172 878.2148 0.0000 0.0000 24483.5025 -36820.7921 311.1395 -61304.2946 -36636.6683 310.7029 11.1171 23.3475 351753.4798 3.9810 3.3525 PRESSURE: 40647000 -328.225 -145.404 -208.405 -145.404 322.147 240.555 -208.405 240.555 525.557 GPRESSURE: 40647000 -180.125 -162.203 -277.026 -217.467 293.642 282.676 -59.2687 180.693 484.161 PRESSAVG: 40647000 -13.2846 -46.692 -6.38436 -46.692 63.9339 35.8745 -6.38436 35.8745 11.8005 GPRESSAVG: 40647000 -11.3519 -48.7086 -5.70571 -47.0501 63.5389 34.9589 -4.78156 37.7876 9.7188 TIMING: 40647000 CPU: 19023.4, 0.00962665/step Wall: 19023.4, 0.00962665/step, 25.0106 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40647000 1902.1837 10526.2143 6881.2954 86.7845 -81287.5549 488.7082 0.0000 0.0000 24542.6527 -36859.7160 311.8912 -61402.3687 -36676.1164 310.8303 173.1600 199.2259 350976.7806 20.8166 20.6353 LDB: ============= START OF LOAD BALANCING ============== 19028.5 LDB: ============== END OF LOAD BALANCING =============== 19028.5 LDB: =============== DONE WITH MIGRATION ================ 19028.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19028.9 LDB: Largest compute 111 load 0.042634 is 12.9% of average load 0.330358 LDB: Average compute 0.012442 is 3.8% of average load 0.330358 LDB: TIME 19028.9 LOAD: AVG 0.330358 MAX 0.363945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19028.9 LOAD: AVG 0.330358 MAX 0.363945 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19028.9 LOAD: AVG 0.330358 MAX 0.349511 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19028.9 LDB: =============== DONE WITH MIGRATION ================ 19028.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40647500 -327.506 182.479 11.0514 182.479 337.702 -75.7973 11.0514 -75.7973 197.25 GPRESSURE: 40647500 -290.097 200.148 96.4796 98.101 370.016 -173.121 88.7019 -55.6992 207.779 PRESSAVG: 40647500 -7.10697 -48.5136 57.6456 -48.5136 -3.61993 97.9958 57.6456 97.9958 4.24137 GPRESSAVG: 40647500 -7.29534 -49.357 57.6581 -48.8609 -4.42364 100.253 56.6605 97.2863 4.23844 TIMING: 40647500 CPU: 19028.3, 0.00969781/step Wall: 19028.3, 0.00969781/step, 25.1941 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40647500 1894.5912 10365.8411 6938.7252 104.0216 -81489.9427 670.4345 0.0000 0.0000 24411.8680 -37104.4611 310.2292 -61516.3292 -36915.6346 310.8878 69.1487 95.8996 351669.1430 -2.1618 -2.4935 PRESSURE: 40648000 150.878 -31.3583 218.14 -31.3583 120.022 -89.4156 218.14 -89.4156 731.769 GPRESSURE: 40648000 350.164 60.753 119.866 100.927 112.405 23.7444 125.112 -291.483 587.895 PRESSAVG: 40648000 83.9798 44.9818 8.39635 44.9818 -25.9829 5.29176 8.39635 5.29176 -1.61106 GPRESSAVG: 40648000 83.4965 47.0111 6.48273 45.7103 -25.7849 4.24391 6.82054 4.3655 -1.15151 TIMING: 40648000 CPU: 19033.1, 0.00965479/step Wall: 19033.1, 0.00965479/step, 25.081 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40648000 1918.0222 10373.2634 6907.3118 102.6353 -81807.8609 978.7965 0.0000 0.0000 24581.7797 -36946.0520 312.3885 -61527.8317 -36767.6128 309.7225 334.2231 350.1548 351293.8419 18.7953 18.8534 PRESSURE: 40648500 -75.6566 -39.9639 -18.998 -39.9639 -98.5898 -186.83 -18.998 -186.83 457.086 GPRESSURE: 40648500 -31.3901 107.045 -70.4836 -10.3512 -59.704 -44.5526 128.425 -221.427 459.95 PRESSAVG: 40648500 33.0419 34.4902 30.284 34.4902 -5.94676 -59.5474 30.284 -59.5474 13.4374 GPRESSAVG: 40648500 31.3422 34.6748 30.8379 32.0499 -6.63158 -57.3716 28.7625 -58.1429 13.087 TIMING: 40648500 CPU: 19038, 0.00967278/step Wall: 19038, 0.00967278/step, 25.1264 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40648500 1933.8370 10569.2919 6951.6035 81.7701 -81375.5310 554.5162 0.0000 0.0000 24500.5801 -36783.9321 311.3566 -61284.5122 -36592.3061 311.4520 94.2798 122.9518 350950.8497 13.5108 12.5992 LDB: ============= START OF LOAD BALANCING ============== 19044 LDB: ============== END OF LOAD BALANCING =============== 19044 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19044 LDB: ============= START OF LOAD BALANCING ============== 19044.4 LDB: Largest compute 2648 load 0.041569 is 12.6% of average load 0.328884 LDB: Average compute 0.012416 is 3.8% of average load 0.328884 LDB: TIME 19044.4 LOAD: AVG 0.328884 MAX 0.354347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19044.4 LOAD: AVG 0.328884 MAX 0.354347 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19044.4 LOAD: AVG 0.328884 MAX 0.348101 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19044.4 LDB: =============== DONE WITH MIGRATION ================ 19044.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40649000 -71.515 -131.549 -192.508 -131.549 399.461 -1.42425 -192.508 -1.42425 453.001 GPRESSURE: 40649000 -78.1874 -44.5383 -207.28 -13.7817 381.463 -44.6773 -135.113 209.139 579.332 PRESSAVG: 40649000 -8.61426 46.7403 26.236 46.7403 -18.7983 -55.0402 26.236 -55.0402 17.6713 GPRESSAVG: 40649000 -8.0184 45.6728 26.4627 47.4006 -19.4012 -54.7703 25.3068 -57.1872 17.9102 TIMING: 40649000 CPU: 19042.8, 0.00976471/step Wall: 19042.8, 0.00976471/step, 25.3638 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40649000 1970.0242 10558.9903 6871.7218 83.1544 -81538.2837 772.9369 0.0000 0.0000 24391.4057 -36890.0504 309.9692 -61281.4561 -36727.1081 311.3025 260.3158 294.2026 352002.7097 -3.2471 -3.1698 PRESSURE: 40649500 131.768 -20.0789 29.9876 -20.0789 -135.812 -308.098 29.9876 -308.098 192.428 GPRESSURE: 40649500 134.057 -62.5098 29.765 -44.5865 -47.1139 -205.383 63.2754 -191.72 161.445 PRESSAVG: 40649500 52.6873 26.887 49.4997 26.887 -25.5637 3.32438 49.4997 3.32438 10.1992 GPRESSAVG: 40649500 53.9374 26.9043 49.1235 26.0529 -27.0285 5.60171 50.8129 2.02373 11.1153 TIMING: 40649500 CPU: 19047.6, 0.00960844/step Wall: 19047.6, 0.00960844/step, 24.9566 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40649500 1864.0937 10409.7774 6921.6116 86.4789 -81623.1496 779.4860 0.0000 0.0000 24432.8015 -37128.9006 310.4952 -61561.7021 -36949.3445 310.3415 62.7949 82.7961 349641.9406 12.4409 12.6747 WRITING COORDINATES TO DCD FILE AT STEP 40650000 WRITING COORDINATES TO RESTART FILE AT STEP 40650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40650000 1174.1 138.856 -63.2905 138.856 445.787 70.3268 -63.2905 70.3268 630.74 GPRESSURE: 40650000 1021.63 0.233252 2.76363 84.5351 519.84 -124.853 -44.7149 272.983 668.858 PRESSAVG: 40650000 58.2429 -14.6778 61.3886 -14.6778 -20.1316 17.6375 61.3886 17.6375 32.2595 GPRESSAVG: 40650000 58.7672 -15.7915 62.4313 -14.5687 -20.1572 16.9338 60.6332 18.984 31.9832 TIMING: 40650000 CPU: 19052.5, 0.00966586/step Wall: 19052.5, 0.00966586/step, 25.1044 hours remaining, 3908.511719 MB of memory 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 1813.0579 10490.9103 6887.1830 89.1661 -81486.1693 875.6740 0.0000 0.0000 24191.0374 -37139.1407 307.4229 -61330.1781 -36967.4977 309.5582 750.2082 736.7775 351758.6015 23.4569 23.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40650000 WRITING VELOCITIES TO RESTART FILE AT STEP 40650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40650500 163.867 315.313 -216.374 315.313 434.566 47.1768 -216.374 47.1768 -94.917 GPRESSURE: 40650500 207.594 130.352 -62.8212 56.1065 454.364 56.3587 -477.559 -92.7314 -132.123 PRESSAVG: 40650500 4.69255 38.3868 23.3909 38.3868 30.1538 13.9373 23.3909 13.9373 -0.59984 GPRESSAVG: 40650500 2.73331 38.1779 23.6805 36.8821 31.3022 17.5293 22.9 13.5714 -0.655879 TIMING: 40650500 CPU: 19057.3, 0.00969877/step Wall: 19057.3, 0.00969877/step, 25.1885 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40650500 1887.6193 10496.2171 6867.3254 95.1722 -81435.1297 739.6131 0.0000 0.0000 24418.1093 -36931.0731 310.3085 -61349.1824 -36754.5699 310.1305 167.8387 176.6116 351577.2334 11.4155 11.1265 LDB: ============= START OF LOAD BALANCING ============== 19059.5 LDB: ============== END OF LOAD BALANCING =============== 19059.5 LDB: =============== DONE WITH MIGRATION ================ 19059.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19059.9 LDB: Largest compute 78 load 0.044663 is 13.6% of average load 0.329026 LDB: Average compute 0.012443 is 3.8% of average load 0.329026 LDB: TIME 19059.9 LOAD: AVG 0.329026 MAX 0.36009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19059.9 LOAD: AVG 0.329026 MAX 0.36009 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19059.9 LOAD: AVG 0.329026 MAX 0.348354 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19059.9 LDB: =============== DONE WITH MIGRATION ================ 19059.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40651000 -68.2078 -56.9976 142.036 -56.9976 -51.5313 17.7142 142.036 17.7142 -287.234 GPRESSURE: 40651000 -74.9003 36.566 3.52998 64.0163 125.917 151.224 79.6458 154.374 -328.049 PRESSAVG: 40651000 78.6948 43.4954 -18.3329 43.4954 -44.643 2.33942 -18.3329 2.33942 -16.1812 GPRESSAVG: 40651000 78.9506 44.5577 -17.8008 42.5874 -44.6534 1.55202 -19.3735 2.11007 -15.7958 TIMING: 40651000 CPU: 19062.2, 0.00973056/step Wall: 19062.2, 0.00973056/step, 25.2697 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40651000 1872.0966 10387.0119 6936.6546 98.3807 -81481.2851 673.4394 0.0000 0.0000 24541.8165 -36971.8854 311.8806 -61513.7019 -36793.3240 309.8614 -135.6576 -92.3441 351795.6450 5.9569 6.1671 PRESSURE: 40651500 213.733 109.812 -334.851 109.812 183.034 145.962 -334.851 145.962 643.392 GPRESSURE: 40651500 280.494 107.774 -296.59 -40.4102 187.775 222.459 -52.623 210.548 645.087 PRESSAVG: 40651500 -0.828931 -16.9978 14.0044 -16.9978 40.3754 -1.5214 14.0044 -1.5214 -16.0728 GPRESSAVG: 40651500 -0.612614 -17.6388 13.2672 -15.8076 39.5839 -1.09825 12.2202 -2.44162 -16.2212 TIMING: 40651500 CPU: 19067, 0.00961602/step Wall: 19067, 0.00961601/step, 24.9709 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40651500 1926.3587 10389.8676 6880.4197 88.3153 -81923.4246 1061.1772 0.0000 0.0000 24505.4395 -37071.8466 311.4183 -61577.2861 -36894.6974 310.6769 346.7196 371.1184 349382.3005 7.8245 7.5834 PRESSURE: 40652000 -485.296 60.7501 -246.087 60.7501 663.627 549.503 -246.087 549.503 -262.94 GPRESSURE: 40652000 -342.466 82.8226 -113.558 199.442 549.844 618.66 -137.607 410.174 -229.519 PRESSAVG: 40652000 -50.2059 61.7119 -9.25142 61.7119 50.2147 56.09 -9.25142 56.09 5.98692 GPRESSAVG: 40652000 -52.3014 59.6382 -6.98523 61.8903 51.6744 56.1232 -7.87569 55.8055 5.17408 TIMING: 40652000 CPU: 19071.8, 0.00965964/step Wall: 19071.8, 0.00965964/step, 25.0829 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40652000 1912.9795 10344.5621 6887.2397 80.9451 -81306.7336 608.6153 0.0000 0.0000 24342.1096 -37130.2824 309.3427 -61472.3919 -36959.6708 310.5839 -28.2029 -7.3806 351326.0239 1.9986 1.5157 LDB: ============= START OF LOAD BALANCING ============== 19075 LDB: ============== END OF LOAD BALANCING =============== 19075 LDB: =============== DONE WITH MIGRATION ================ 19075 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19075.4 LDB: Largest compute 111 load 0.043169 is 13.0% of average load 0.331548 LDB: Average compute 0.012421 is 3.7% of average load 0.331548 LDB: TIME 19075.4 LOAD: AVG 0.331548 MAX 0.35939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19075.4 LOAD: AVG 0.331548 MAX 0.35939 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19075.4 LOAD: AVG 0.331548 MAX 0.3505 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19075.4 LDB: =============== DONE WITH MIGRATION ================ 19075.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40652500 554.667 -14.9742 90.0826 -14.9742 208.282 -241.275 90.0826 -241.275 1021.71 GPRESSURE: 40652500 650.326 -144.81 78.4659 -0.641739 155.1 -26.8209 81.9518 -107.475 992.58 PRESSAVG: 40652500 -30.2881 19.0335 -9.98627 19.0335 -24.1756 -57.8274 -9.98627 -57.8274 16.7074 GPRESSAVG: 40652500 -31.5391 20.0044 -10.2126 19.992 -23.7893 -57.3609 -9.51343 -58.7134 17.049 TIMING: 40652500 CPU: 19076.7, 0.00972644/step Wall: 19076.7, 0.00972644/step, 25.255 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40652500 1877.7555 10444.4077 6941.2043 86.5655 -81510.0151 768.3374 0.0000 0.0000 24465.5210 -36926.2236 310.9110 -61391.7446 -36745.7852 310.4056 594.8858 599.3354 351245.6120 -12.5854 -12.7598 PRESSURE: 40653000 -146.566 88.7219 -237.715 88.7219 237.567 146.627 -237.715 146.627 -183.264 GPRESSURE: 40653000 -101.077 322.971 -157.492 120.15 277.593 108.846 -187.539 212.194 -238.371 PRESSAVG: 40653000 -38.0804 46.7677 0.965049 46.7677 85.6151 12.0331 0.965049 12.0331 -20.5426 GPRESSAVG: 40653000 -36.7741 48.2495 0.0674821 45.4196 82.6894 12.1784 2.31674 13.4722 -19.2535 TIMING: 40653000 CPU: 19081.6, 0.0097625/step Wall: 19081.6, 0.0097625/step, 25.3473 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40653000 1919.5502 10487.6620 6913.6482 91.4296 -81377.9381 629.9016 0.0000 0.0000 24569.5169 -36766.2296 312.2326 -61335.7465 -36583.3740 310.8347 -30.7546 -20.6184 350517.4654 8.9973 8.8872 PRESSURE: 40653500 658.879 41.4092 -215.103 41.4092 -422.381 -165.456 -215.103 -165.456 586.153 GPRESSURE: 40653500 516.982 120.775 -231.954 103.225 -246.122 -189.88 -217.845 -89.5941 519.521 PRESSAVG: 40653500 -1.55382 107.945 -21.3152 107.945 -14.8271 0.381474 -21.3152 0.381474 -16.3776 GPRESSAVG: 40653500 -1.78284 107.936 -20.1151 109.511 -14.2809 0.00296719 -20.4003 -1.05921 -17.6218 TIMING: 40653500 CPU: 19086.4, 0.00967962/step Wall: 19086.4, 0.00967961/step, 25.1307 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40653500 1914.9972 10329.7474 6838.5481 90.2697 -81580.0056 728.6262 0.0000 0.0000 24386.6882 -37291.1289 309.9092 -61677.8171 -37114.5552 309.6112 274.2170 263.4604 351258.6130 -10.9195 -11.2285 LDB: ============= START OF LOAD BALANCING ============== 19090.6 LDB: ============== END OF LOAD BALANCING =============== 19090.6 LDB: =============== DONE WITH MIGRATION ================ 19090.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19090.9 LDB: Largest compute 2527 load 0.041980 is 12.7% of average load 0.330669 LDB: Average compute 0.012472 is 3.8% of average load 0.330669 LDB: TIME 19090.9 LOAD: AVG 0.330669 MAX 0.357541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19090.9 LOAD: AVG 0.330669 MAX 0.357541 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19090.9 LOAD: AVG 0.330669 MAX 0.350286 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19091 LDB: =============== DONE WITH MIGRATION ================ 19091 Info: useSync: 1 useProxySync: 0 PRESSURE: 40654000 -517.927 124.658 37.7771 124.658 -336.29 203.199 37.7771 203.199 89.9067 GPRESSURE: 40654000 -532.567 146.662 226.705 79.8724 -226.944 209.15 97.5314 141.425 84.9663 PRESSAVG: 40654000 49.9042 65.2922 55.0237 65.2922 -8.48234 65.7522 55.0237 65.7522 -2.54137 GPRESSAVG: 40654000 51.6648 64.6486 56.0988 66.2006 -7.69621 64.9562 56.0854 64.3518 -2.54527 TIMING: 40654000 CPU: 19091.3, 0.00972444/step Wall: 19091.3, 0.00972444/step, 25.2457 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40654000 1909.1244 10546.1136 6884.5443 95.2025 -81306.0423 445.8795 0.0000 0.0000 24311.2467 -37113.9312 308.9505 -61425.1779 -36938.8933 309.2661 -254.7701 -224.8481 349689.6644 12.9602 13.8078 PRESSURE: 40654500 54.2165 -97.5049 68.2198 -97.5049 228.843 -272.862 68.2198 -272.862 -63.5399 GPRESSURE: 40654500 66.816 -9.36412 -102.268 -205.036 341.533 -287.53 -2.31538 -28.2754 -133.273 PRESSAVG: 40654500 -67.6915 75.5211 -16.2242 75.5211 64.4379 -27.1918 -16.2242 -27.1918 7.39449 GPRESSAVG: 40654500 -68.3657 76.2143 -16.703 74.968 63.4272 -29.3262 -14.8395 -25.4079 8.08176 TIMING: 40654500 CPU: 19096.1, 0.00965561/step Wall: 19096.1, 0.00965561/step, 25.0657 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40654500 1854.0856 10461.1736 6815.4328 89.1326 -81067.8806 443.8553 0.0000 0.0000 24668.2437 -36735.9569 313.4873 -61404.2006 -36553.4259 310.5651 73.1731 91.6921 350532.1542 1.3803 1.0478 PRESSURE: 40655000 -405.492 130.089 310.04 130.089 -307.547 95.0783 310.04 95.0783 -81.0468 GPRESSURE: 40655000 -470.128 262.418 275.548 274.714 -231.874 51.5565 246.495 46.2498 -103.147 PRESSAVG: 40655000 -48.6056 70.1399 -28.779 70.1399 27.4684 31.0822 -28.779 31.0822 4.69289 GPRESSAVG: 40655000 -49.7788 69.6045 -27.9377 71.3328 27.9966 31.7848 -29.1782 30.7892 6.61885 TIMING: 40655000 CPU: 19101, 0.00971305/step Wall: 19101, 0.00971305/step, 25.2134 hours remaining, 3908.511719 MB of memory 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 1883.7744 10453.3065 6871.6783 75.1942 -81222.0708 678.9538 0.0000 0.0000 24477.2791 -36781.8845 311.0604 -61259.1636 -36588.7656 311.5258 -264.6950 -268.3831 352835.7668 -5.4815 -5.0544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40655000 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 LDB: ============= START OF LOAD BALANCING ============== 19106 LDB: ============== END OF LOAD BALANCING =============== 19106 LDB: =============== DONE WITH MIGRATION ================ 19106 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19106.4 LDB: Largest compute 2463 load 0.043769 is 13.2% of average load 0.331599 LDB: Average compute 0.012494 is 3.8% of average load 0.331599 LDB: TIME 19106.4 LOAD: AVG 0.331599 MAX 0.365866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19106.4 LOAD: AVG 0.331599 MAX 0.365866 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19106.4 LOAD: AVG 0.331599 MAX 0.349997 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19106.4 LDB: =============== DONE WITH MIGRATION ================ 19106.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40655500 -187.889 197.229 126.221 197.229 138.03 -80.9797 126.221 -80.9797 -404.266 GPRESSURE: 40655500 -17.572 296.414 199.15 166.745 54.7705 -81.1754 127.454 108.78 -450.172 PRESSAVG: 40655500 42.6226 68.329 -72.7702 68.329 -20.1612 41.5833 -72.7702 41.5833 -29.2763 GPRESSAVG: 40655500 42.5941 68.5952 -71.3437 67.7296 -20.3127 41.0197 -73.4984 41.445 -30.2126 TIMING: 40655500 CPU: 19105.8, 0.00967052/step Wall: 19105.8, 0.00967052/step, 25.1017 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40655500 1956.5218 10582.2357 6901.5118 99.7233 -81635.9081 680.6435 0.0000 0.0000 24257.5468 -37157.7252 308.2681 -61415.2720 -36980.0573 311.1434 -151.3750 -137.6579 350704.7593 -2.2716 -2.6437 PRESSURE: 40656000 -625.124 -327.5 83.2856 -327.5 -537.381 19.6455 83.2856 19.6455 336.77 GPRESSURE: 40656000 -627.219 -87.3096 70.3747 -203.741 -394.17 -100.083 70.1322 30.7267 236.525 PRESSAVG: 40656000 -14.4076 14.0712 50.6502 14.0712 21.8166 21.0083 50.6502 21.0083 11.3665 GPRESSAVG: 40656000 -15.61 15.1048 50.9623 15.7145 23.0623 22.5215 50.1477 18.8129 10.9674 TIMING: 40656000 CPU: 19110.6, 0.00971131/step Wall: 19110.6, 0.00971131/step, 25.2062 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40656000 1874.1157 10431.6774 6935.8971 93.0600 -81800.9713 736.4890 0.0000 0.0000 24422.7150 -37307.0172 310.3670 -61729.7322 -37123.8472 308.8008 -275.2450 -261.6214 351374.3691 6.2585 6.1399 PRESSURE: 40656500 346.244 -273.155 -23.8114 -273.155 -328.798 31.341 -23.8114 31.341 -95.2001 GPRESSURE: 40656500 225.142 -323.573 -22.2788 -299.416 -213.493 -28.5079 13.7919 258.841 7.11753 PRESSAVG: 40656500 -85.6295 56.7532 -52.2013 56.7532 45.7499 -26.0614 -52.2013 -26.0614 -14.5115 GPRESSAVG: 40656500 -84.9157 56.412 -50.5619 54.7255 45.5235 -26.911 -50.1871 -26.8896 -13.7633 TIMING: 40656500 CPU: 19115.5, 0.00973839/step Wall: 19115.5, 0.00973839/step, 25.2752 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40656500 1909.9600 10541.1286 6934.3500 103.2626 -81666.3672 727.4490 0.0000 0.0000 24389.0039 -37061.2130 309.9386 -61450.2169 -36882.6661 309.8432 -25.9182 6.2555 350500.2545 -18.1304 -17.7185 LDB: ============= START OF LOAD BALANCING ============== 19121.6 LDB: ============== END OF LOAD BALANCING =============== 19121.6 LDB: =============== DONE WITH MIGRATION ================ 19121.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19122 LDB: Largest compute 2463 load 0.043035 is 13.0% of average load 0.331538 LDB: Average compute 0.012502 is 3.8% of average load 0.331538 LDB: TIME 19122 LOAD: AVG 0.331538 MAX 0.355827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19122 LOAD: AVG 0.331538 MAX 0.355827 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19122 LOAD: AVG 0.331538 MAX 0.3509 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19122 LDB: =============== DONE WITH MIGRATION ================ 19122 Info: useSync: 1 useProxySync: 0 PRESSURE: 40657000 -326.429 93.3218 244.479 93.3218 88.0528 165.276 244.479 165.276 114.963 GPRESSURE: 40657000 -226.236 163.179 311.402 -54.3972 176.767 33.0915 54.8436 175.92 -14.4587 PRESSAVG: 40657000 34.0188 1.22307 8.29218 1.22307 -32.8825 31.9312 8.29218 31.9312 0.936396 GPRESSAVG: 40657000 32.9751 0.357815 8.48239 -0.00972146 -32.5643 30.5521 7.89253 30.1206 0.745596 TIMING: 40657000 CPU: 19120.4, 0.00970635/step Wall: 19120.4, 0.00970635/step, 25.1907 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40657000 1901.9608 10443.7348 6842.5725 92.3055 -81777.0154 752.1984 0.0000 0.0000 24500.5497 -37243.6937 311.3562 -61744.2434 -37064.6582 309.6344 -41.1378 -21.3091 349542.9899 0.6909 0.3854 PRESSURE: 40657500 -358.595 118.984 -127.481 118.984 24.8936 -78.8936 -127.481 -78.8936 -426.889 GPRESSURE: 40657500 -421.42 32.9476 -94.3494 -61.9873 -30.8866 -78.1502 -249.26 -249.178 -280.067 PRESSAVG: 40657500 -17.4865 34.8935 72.2425 34.8935 47.6347 1.83994 72.2425 1.83994 5.41365 GPRESSAVG: 40657500 -16.6942 34.8471 72.5508 37.9769 45.3521 0.652105 71.6111 2.70412 5.22454 TIMING: 40657500 CPU: 19125.2, 0.0097451/step Wall: 19125.2, 0.0097451/step, 25.2899 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40657500 1905.9220 10342.4472 6883.6902 83.4786 -81419.0150 516.7314 0.0000 0.0000 24630.7735 -37055.9722 313.0111 -61686.7457 -36872.1072 310.2849 -253.5300 -244.1245 350039.7925 11.8540 11.2942 PRESSURE: 40658000 507.123 -65.0108 69.5708 -65.0108 300.166 -249.136 69.5708 -249.136 266.436 GPRESSURE: 40658000 498.078 -82.8748 23.6152 3.11411 336.493 -216.999 36.5798 -20.0894 256.976 PRESSAVG: 40658000 11.2505 72.1427 58.0625 72.1427 32.1425 -51.1767 58.0625 -51.1767 -21.1539 GPRESSAVG: 40658000 10.4351 74.2171 58.7228 71.0597 32.8103 -50.6091 59.3999 -52.0791 -20.902 TIMING: 40658000 CPU: 19130.1, 0.00976319/step Wall: 19130.1, 0.00976319/step, 25.3355 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40658000 1868.5762 10494.3642 6901.0279 83.7100 -81492.4115 612.3374 0.0000 0.0000 24339.5200 -37192.8756 309.3098 -61532.3957 -37013.9506 309.4261 357.9084 363.8489 349638.4942 7.4131 7.4478 PRESSURE: 40658500 371.217 -153.479 -143.471 -153.479 567.489 120.232 -143.471 120.232 77.8334 GPRESSURE: 40658500 357.002 8.77987 65.2995 -110.544 647.966 160.422 119.53 16.1969 60.4892 PRESSAVG: 40658500 37.3445 48.805 20.4484 48.805 -4.37284 38.7391 20.4484 38.7391 38.8068 GPRESSAVG: 40658500 38.5573 47.6859 20.0613 47.2214 -5.78138 37.8137 20.5436 40.8959 38.6016 TIMING: 40658500 CPU: 19135, 0.00981648/step Wall: 19135, 0.00981648/step, 25.4724 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40658500 1880.4762 10511.6762 6900.0492 80.1072 -81390.3924 581.4104 0.0000 0.0000 24423.8800 -37012.7932 310.3818 -61436.6732 -36827.2844 310.6517 338.8463 355.1525 348981.9647 23.9262 23.7925 LDB: ============= START OF LOAD BALANCING ============== 19137.2 LDB: ============== END OF LOAD BALANCING =============== 19137.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19137.2 LDB: ============= START OF LOAD BALANCING ============== 19137.6 LDB: Largest compute 2646 load 0.043700 is 13.2% of average load 0.330465 LDB: Average compute 0.012482 is 3.8% of average load 0.330465 LDB: TIME 19137.6 LOAD: AVG 0.330465 MAX 0.356605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19137.6 LOAD: AVG 0.330465 MAX 0.356605 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19137.6 LOAD: AVG 0.330465 MAX 0.34977 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19137.6 LDB: =============== DONE WITH MIGRATION ================ 19137.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40659000 413.934 -266.854 -214.72 -266.854 128.712 335.729 -214.72 335.729 437.082 GPRESSURE: 40659000 394.113 -85.821 -391.709 -162.817 181.219 341.401 -250.717 306.002 395.54 PRESSAVG: 40659000 -25.0955 43.52 -40.7866 43.52 -0.880149 20.024 -40.7866 20.024 -6.96234 GPRESSAVG: 40659000 -24.662 44.7723 -42.4182 43.3546 0.415895 19.2216 -39.6221 18.9767 -8.91829 TIMING: 40659000 CPU: 19139.9, 0.00971456/step Wall: 19139.9, 0.00971456/step, 25.2066 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40659000 1875.4021 10522.4193 6896.3878 105.7215 -81317.0742 701.3171 0.0000 0.0000 24234.5982 -36981.2281 307.9764 -61215.8263 -36802.4681 309.8335 326.5764 323.6241 350372.1945 -10.9793 -11.0548 PRESSURE: 40659500 -406.728 95.0348 182.053 95.0348 -485.64 -99.4003 182.053 -99.4003 163.088 GPRESSURE: 40659500 -343.624 18.8973 219.121 132.705 -466.182 -58.618 159.514 -58.3173 130.922 PRESSAVG: 40659500 42.052 51.117 -34.2061 51.117 9.45894 -42.3444 -34.2061 -42.3444 14.5822 GPRESSAVG: 40659500 42.5517 49.6955 -34.6541 52.3313 8.73843 -42.5035 -32.3207 -42.1735 14.6284 TIMING: 40659500 CPU: 19144.8, 0.00972005/step Wall: 19144.8, 0.00972005/step, 25.2195 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40659500 1894.3072 10385.0296 6940.7526 92.0828 -81301.2431 503.4270 0.0000 0.0000 24478.1041 -37007.5398 311.0709 -61485.6439 -36826.4755 310.1439 -243.0932 -226.2946 350172.7742 22.0310 21.9729 WRITING COORDINATES TO DCD FILE AT STEP 40660000 WRITING COORDINATES TO RESTART FILE AT STEP 40660000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40660000 143.939 120.627 -1.03306 120.627 -229.544 188.517 -1.03306 188.517 -323.038 GPRESSURE: 40660000 60.8942 195.636 -9.00193 -38.5364 -207.172 296.241 -227.939 20.5821 -219.11 PRESSAVG: 40660000 29.0902 17.1682 -65.8759 17.1682 -51.5233 -25.2686 -65.8759 -25.2686 19.0413 GPRESSAVG: 40660000 27.9331 16.6087 -65.8053 15.7253 -50.2412 -23.8642 -64.3916 -26.8542 19.7819 TIMING: 40660000 CPU: 19149.7, 0.00981867/step Wall: 19149.7, 0.00981867/step, 25.474 hours remaining, 3908.511719 MB of memory 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 1947.1711 10472.8075 6898.9663 87.1198 -81306.4024 550.8197 0.0000 0.0000 24404.8398 -36944.6782 310.1399 -61349.5180 -36776.1856 310.7757 -136.2146 -121.7958 350999.1994 -1.1306 -0.8421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40660000 WRITING VELOCITIES TO RESTART FILE AT STEP 40660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19152.8 LDB: ============== END OF LOAD BALANCING =============== 19152.8 LDB: =============== DONE WITH MIGRATION ================ 19152.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19153.2 LDB: Largest compute 2522 load 0.043419 is 13.2% of average load 0.329331 LDB: Average compute 0.012429 is 3.8% of average load 0.329331 LDB: TIME 19153.2 LOAD: AVG 0.329331 MAX 0.359476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19153.2 LOAD: AVG 0.329331 MAX 0.359476 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19153.2 LOAD: AVG 0.329331 MAX 0.34831 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19153.2 LDB: =============== DONE WITH MIGRATION ================ 19153.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40660500 78.1524 57.9559 232.188 57.9559 182.09 138.937 232.188 138.937 67.4739 GPRESSURE: 40660500 168.099 237.188 227.028 -175.014 94.0024 222.778 280.135 151.488 189.939 PRESSAVG: 40660500 22.2774 -16.3459 -36.1347 -16.3459 -31.5417 -1.32946 -36.1347 -1.32946 -2.44401 GPRESSAVG: 40660500 24.9026 -18.1671 -36.9754 -13.7451 -32.3231 -1.66401 -37.7412 -0.601846 -4.41802 TIMING: 40660500 CPU: 19154.5, 0.00970778/step Wall: 19154.5, 0.00970778/step, 25.1849 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40660500 2003.9309 10540.0047 6937.5656 86.0431 -81525.6457 736.4136 0.0000 0.0000 24394.5283 -36827.1594 310.0088 -61221.6877 -36649.7229 310.8546 109.2387 150.6803 349552.7191 -3.9028 -3.9462 PRESSURE: 40661000 178.4 251.368 -240.258 251.368 96.6605 258.123 -240.258 258.123 -35.7585 GPRESSURE: 40661000 63.1359 383.82 -205.57 271.332 202.104 247.993 -314.666 18.0316 26.9931 PRESSAVG: 40661000 20.7915 0.890759 -46.2735 0.890759 -22.4908 -8.06078 -46.2735 -8.06078 -19.4497 GPRESSAVG: 40661000 19.6769 1.5353 -46.4835 1.92583 -21.662 -9.6789 -45.2838 -8.76811 -18.8226 TIMING: 40661000 CPU: 19159.3, 0.00965293/step Wall: 19159.3, 0.00965293/step, 25.0413 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40661000 1910.1642 10340.0854 6903.0293 92.0097 -81324.1350 613.4397 0.0000 0.0000 24590.4674 -36874.9392 312.4989 -61465.4066 -36697.3970 311.6246 79.7674 97.4110 349871.4555 -7.0497 -6.9359 PRESSURE: 40661500 327.281 127.898 57.2543 127.898 -41.4827 -71.9299 57.2543 -71.9299 460.335 GPRESSURE: 40661500 299.152 160.394 11.4926 -52.3081 93.1027 -33.7714 58.9072 -206.244 414.232 PRESSAVG: 40661500 47.6203 33.6781 -21.9429 33.6781 -9.47148 -18.9158 -21.9429 -18.9158 31.4251 GPRESSAVG: 40661500 45.7612 30.8703 -21.2764 33.2147 -9.19635 -19.6115 -20.0277 -17.23 31.8057 TIMING: 40661500 CPU: 19164.2, 0.00975335/step Wall: 19164.2, 0.00975336/step, 25.3005 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40661500 1878.5724 10437.1961 6855.6057 94.7286 -81463.6041 626.7164 0.0000 0.0000 24337.5972 -37233.1876 309.2854 -61570.7849 -37048.9297 310.2685 248.7109 268.8290 349725.7163 23.1913 22.7902 LDB: ============= START OF LOAD BALANCING ============== 19168.3 LDB: ============== END OF LOAD BALANCING =============== 19168.3 LDB: =============== DONE WITH MIGRATION ================ 19168.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19168.7 LDB: Largest compute 78 load 0.044359 is 13.5% of average load 0.329564 LDB: Average compute 0.012429 is 3.8% of average load 0.329564 LDB: TIME 19168.7 LOAD: AVG 0.329564 MAX 0.354508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19168.7 LOAD: AVG 0.329564 MAX 0.354508 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19168.7 LOAD: AVG 0.329564 MAX 0.347657 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19168.7 LDB: =============== DONE WITH MIGRATION ================ 19168.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40662000 532.186 144.341 360.942 144.341 240.534 -389.966 360.942 -389.966 223.138 GPRESSURE: 40662000 443.79 211.555 398.192 15.947 210.466 -236.488 243.868 -360.785 397.193 PRESSAVG: 40662000 54.8717 14.1045 41.4742 14.1045 5.22381 -37.1338 41.4742 -37.1338 19.7486 GPRESSAVG: 40662000 54.1046 14.8948 41.1797 15.1884 7.26512 -35.2879 40.861 -37.2665 19.5929 TIMING: 40662000 CPU: 19169.1, 0.00971808/step Wall: 19169.1, 0.00971808/step, 25.2076 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40662000 1933.8404 10504.3880 6920.5449 84.5400 -81914.3298 769.5038 0.0000 0.0000 24395.6470 -37305.8656 310.0231 -61701.5126 -37129.7976 309.9762 331.9526 350.4834 348567.1096 26.6147 26.9875 PRESSURE: 40662500 181.013 21.4891 -644.122 21.4891 97.557 -88.1767 -644.122 -88.1767 175.695 GPRESSURE: 40662500 194.986 -87.2735 -520.029 -49.5572 185.994 79.9028 -502.881 71.3695 94.248 PRESSAVG: 40662500 -18.6286 49.7935 39.0901 49.7935 -40.1217 1.29524 39.0901 1.29524 17.5688 GPRESSAVG: 40662500 -17.3152 50.6838 38.2964 49.7166 -39.5932 1.93335 39.0516 0.229138 15.8417 TIMING: 40662500 CPU: 19173.9, 0.00970556/step Wall: 19173.9, 0.00970556/step, 25.1738 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40662500 1862.6822 10430.4934 6880.9627 84.8713 -81333.4948 650.7307 0.0000 0.0000 24255.0023 -37168.7522 308.2357 -61423.7546 -36983.1867 309.7503 151.4215 158.4093 351572.1984 -13.7272 -13.6889 PRESSURE: 40663000 104.948 -258.666 -344.635 -258.666 -146.039 -289.036 -344.635 -289.036 -750.634 GPRESSURE: 40663000 123.795 -398.013 -310.227 -180.717 -85.6935 -177.802 -320.119 -258.123 -745.575 PRESSAVG: 40663000 -19.562 34.1514 3.14444 34.1514 11.7338 -51.4942 3.14444 -51.4942 -2.12379 GPRESSAVG: 40663000 -21.6645 32.8936 2.44228 36.6718 14.8101 -51.7626 3.09521 -51.9061 -1.35612 TIMING: 40663000 CPU: 19178.8, 0.00971368/step Wall: 19178.8, 0.00971368/step, 25.1935 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40663000 1903.7769 10570.4998 6857.5064 86.1546 -81543.4841 642.9826 0.0000 0.0000 24382.8997 -37099.6641 309.8611 -61482.5638 -36924.2372 310.0254 -263.9083 -235.8245 350622.7248 -3.3173 -2.7368 LDB: ============= START OF LOAD BALANCING ============== 19183.9 LDB: ============== END OF LOAD BALANCING =============== 19183.9 LDB: =============== DONE WITH MIGRATION ================ 19183.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19184.3 LDB: Largest compute 2695 load 0.041728 is 12.6% of average load 0.330450 LDB: Average compute 0.012474 is 3.8% of average load 0.330450 LDB: TIME 19184.3 LOAD: AVG 0.33045 MAX 0.358156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19184.3 LOAD: AVG 0.33045 MAX 0.358156 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19184.3 LOAD: AVG 0.33045 MAX 0.349821 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19184.3 LDB: =============== DONE WITH MIGRATION ================ 19184.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40663500 241.386 -146.445 203.445 -146.445 83.471 -31.3264 203.445 -31.3264 -68.4434 GPRESSURE: 40663500 342.71 -37.8435 135.265 -232.272 35.5177 -207.574 146.564 -80.1132 -57.6614 PRESSAVG: 40663500 -19.0884 23.8895 8.98259 23.8895 -9.42341 -11.4015 8.98259 -11.4015 -18.7572 GPRESSAVG: 40663500 -18.9952 24.4063 8.80453 22.9901 -11.3048 -11.0667 11.1618 -12.566 -17.4354 TIMING: 40663500 CPU: 19183.7, 0.00974665/step Wall: 19183.7, 0.00974665/step, 25.2777 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40663500 1899.1936 10547.9178 6835.5716 88.0035 -81589.5255 766.6262 0.0000 0.0000 24621.9185 -36830.2942 312.8985 -61452.2127 -36651.7293 311.1995 85.4712 106.8555 349765.1498 -15.7564 -15.9118 PRESSURE: 40664000 -44.8261 -510.626 3.71383 -510.626 -137.972 -128.506 3.71383 -128.506 431.437 GPRESSURE: 40664000 -18.0793 -639.488 22.5978 -440.226 -141.032 -77.6162 90.3473 -164.275 432.252 PRESSAVG: 40664000 26.4353 13.0719 100.123 13.0719 0.876093 -42.4439 100.123 -42.4439 3.44109 GPRESSAVG: 40664000 26.0904 14.0899 100.753 10.5471 0.583765 -42.9607 100.084 -41.4766 4.567 TIMING: 40664000 CPU: 19188.5, 0.0097202/step Wall: 19188.5, 0.0097202/step, 25.2077 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40664000 1915.1260 10588.0738 6873.0649 88.2548 -81730.5417 709.9196 0.0000 0.0000 24602.3223 -36953.7802 312.6495 -61556.1026 -36776.7198 311.1381 82.8796 91.0470 350094.0109 10.2508 10.4137 PRESSURE: 40664500 -73.1711 -318.316 -359.432 -318.316 653.727 -329.408 -359.432 -329.408 -450.997 GPRESSURE: 40664500 176.181 -329.371 -387.365 -282.708 602.699 -64.9301 -328.246 -169.858 -566.406 PRESSAVG: 40664500 21.3641 35.9523 69.8599 35.9523 -44.5709 5.26706 69.8599 5.26706 -8.89444 GPRESSAVG: 40664500 22.8231 34.9715 69.4236 36.3743 -44.3552 6.40332 70.1286 4.36468 -7.73824 TIMING: 40664500 CPU: 19193.4, 0.0097213/step Wall: 19193.4, 0.0097213/step, 25.2092 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40664500 1949.2196 10404.4447 6861.5462 91.8163 -81513.2189 728.3373 0.0000 0.0000 24524.0648 -36953.7899 311.6550 -61477.8548 -36769.8232 311.1014 43.1864 70.8248 351066.3075 -10.7004 -9.7568 LDB: ============= START OF LOAD BALANCING ============== 19199.5 LDB: ============== END OF LOAD BALANCING =============== 19199.5 LDB: =============== DONE WITH MIGRATION ================ 19199.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19199.8 LDB: Largest compute 107 load 0.041305 is 12.6% of average load 0.328999 LDB: Average compute 0.012436 is 3.8% of average load 0.328999 LDB: TIME 19199.8 LOAD: AVG 0.328999 MAX 0.354447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19199.8 LOAD: AVG 0.328999 MAX 0.354447 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19199.9 LOAD: AVG 0.328999 MAX 0.348542 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19199.9 LDB: =============== DONE WITH MIGRATION ================ 19199.9 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 -135.226 -303.863 374.555 -303.863 -80.958 -180.041 374.555 -180.041 449.768 GPRESSURE: 40665000 -149.046 -272.919 167.349 -318.918 -36.8761 -153.756 460.228 -196.755 359.879 PRESSAVG: 40665000 -22.2098 10.5174 5.73296 10.5174 -2.11803 -56.5683 5.73296 -56.5683 -7.43664 GPRESSAVG: 40665000 -21.7549 10.3705 4.40509 10.2996 -1.67785 -59.0571 5.00184 -55.4566 -8.02452 TIMING: 40665000 CPU: 19198.3, 0.00976282/step Wall: 19198.3, 0.00976282/step, 25.3155 hours remaining, 3908.511719 MB of memory 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 1908.9126 10376.5625 6950.3487 93.9217 -81234.5473 615.5029 0.0000 0.0000 24533.0203 -36756.2787 311.7688 -61289.2989 -36574.1934 311.9456 77.8612 57.9856 351511.6034 -10.5882 -10.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40665000 PRESSURE: 40665500 676.577 123.803 -111.92 123.803 -311.285 -58.5442 -111.92 -58.5442 39.3923 GPRESSURE: 40665500 673.954 271.308 -257.977 32.3488 -289.94 26.1365 -29.3 63.2409 74.0133 PRESSAVG: 40665500 -60.4505 -29.4269 101.79 -29.4269 -3.76499 -10.938 101.79 -10.938 5.79036 GPRESSAVG: 40665500 -58.2813 -29.5543 102.824 -28.3561 -4.57845 -8.88667 101.901 -11.2972 5.03157 TIMING: 40665500 CPU: 19203.1, 0.00977598/step Wall: 19203.1, 0.00977598/step, 25.3483 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40665500 1927.0246 10392.4516 6858.3466 90.1369 -81695.4678 864.0482 0.0000 0.0000 24371.4204 -37192.0395 309.7152 -61563.4599 -37012.4803 309.7962 134.8946 152.6757 351877.2400 -19.4750 -19.2761 PRESSURE: 40666000 -105.957 40.1145 -171.438 40.1145 146.281 95.8081 -171.438 95.8081 -348.557 GPRESSURE: 40666000 -121.955 328.999 -203.057 -78.3954 200.141 199.36 -208.568 -17.7221 -277.843 PRESSAVG: 40666000 6.50669 11.7954 11.9133 11.7954 18.3346 -32.4797 11.9133 -32.4797 16.9029 GPRESSAVG: 40666000 5.53624 10.462 10.1095 11.2153 18.5692 -32.8893 12.9466 -35.0838 17.938 TIMING: 40666000 CPU: 19208, 0.00975061/step Wall: 19208, 0.00975061/step, 25.2812 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40666000 1938.7116 10390.2704 6839.1576 97.0457 -81684.4333 773.4822 0.0000 0.0000 24481.6845 -37164.0812 311.1164 -61645.7657 -36984.8952 309.7219 -102.7444 -66.5523 351502.8717 13.9147 14.0145 PRESSURE: 40666500 413.812 -206.483 -132.852 -206.483 -201.879 228.675 -132.852 228.675 44.1761 GPRESSURE: 40666500 302.472 -326.187 -135.72 -126.845 -73.8403 500.584 -136.181 423.71 158.792 PRESSAVG: 40666500 55.4206 0.743425 25.8207 0.743425 -61.7272 32.3892 25.8207 32.3892 -21.807 GPRESSAVG: 40666500 58.4945 -0.129278 25.2675 0.893138 -63.1704 32.5057 26.744 34.4119 -21.901 TIMING: 40666500 CPU: 19212.9, 0.00979225/step Wall: 19212.9, 0.00979225/step, 25.3878 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40666500 1906.9941 10461.3601 6854.3540 75.0061 -81429.6890 680.7023 0.0000 0.0000 24518.8094 -36932.4631 311.5882 -61451.2724 -36753.4488 310.5848 85.3697 129.1411 351724.6196 -9.3712 -8.8590 LDB: ============= START OF LOAD BALANCING ============== 19215.1 LDB: ============== END OF LOAD BALANCING =============== 19215.1 LDB: =============== DONE WITH MIGRATION ================ 19215.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19215.5 LDB: Largest compute 78 load 0.046727 is 14.3% of average load 0.327624 LDB: Average compute 0.012417 is 3.8% of average load 0.327624 LDB: TIME 19215.5 LOAD: AVG 0.327624 MAX 0.361554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19215.5 LOAD: AVG 0.327624 MAX 0.361554 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19215.5 LOAD: AVG 0.327624 MAX 0.346848 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19215.5 LDB: =============== DONE WITH MIGRATION ================ 19215.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40667000 -39.7786 -26.3428 460.212 -26.3428 266.947 -38.0357 460.212 -38.0357 203.63 GPRESSURE: 40667000 -58.6628 36.5424 481.75 -43.1736 393.111 -25.8447 323.757 -89.5627 143.464 PRESSAVG: 40667000 6.37814 -4.00256 -10.964 -4.00256 5.09777 42.0103 -10.964 42.0103 19.6789 GPRESSAVG: 40667000 5.39213 -4.46493 -9.21541 -2.56878 5.15627 42.016 -13.1013 41.6437 19.3653 TIMING: 40667000 CPU: 19217.8, 0.00967305/step Wall: 19217.8, 0.00967305/step, 25.0774 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40667000 1929.0514 10506.4689 6875.0627 93.8537 -81075.4088 462.8923 0.0000 0.0000 24337.2142 -36870.8656 309.2805 -61208.0798 -36689.9307 310.8996 143.5994 159.3041 351920.4632 10.3849 9.9712 PRESSURE: 40667500 343.344 151.098 301.477 151.098 333.326 79.5829 301.477 79.5829 585.873 GPRESSURE: 40667500 466.937 83.9679 344.406 104.077 341.079 -39.1895 38.6119 86.5573 559.244 PRESSAVG: 40667500 -22.6641 -3.63708 49.7666 -3.63708 -13.0997 16.4462 49.7666 16.4462 -6.65777 GPRESSAVG: 40667500 -22.3303 -5.71353 47.0645 -2.96634 -13.706 16.4722 50.0613 15.2973 -6.66176 TIMING: 40667500 CPU: 19222.6, 0.00968732/step Wall: 19222.6, 0.00968732/step, 25.113 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40667500 1857.0522 10450.6975 6857.4553 90.0413 -81533.0126 623.3171 0.0000 0.0000 24427.2508 -37227.1986 310.4247 -61654.4493 -37047.9487 310.2644 420.8474 455.7534 349417.5351 -14.1405 -14.2327 PRESSURE: 40668000 1044.65 700.406 140.376 700.406 500.13 238.379 140.376 238.379 457.407 GPRESSURE: 40668000 822.759 729.882 155.635 599.869 585.843 181.977 -94.2284 199.867 594.149 PRESSAVG: 40668000 18.5929 2.88895 20.2374 2.88895 38.0044 10.7236 20.2374 10.7236 15.2571 GPRESSAVG: 40668000 17.1573 4.39284 22.0359 2.87085 38.6806 11.2741 20.1448 9.55974 14.45 TIMING: 40668000 CPU: 19227.4, 0.00969671/step Wall: 19227.4, 0.00969671/step, 25.136 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40668000 1892.8718 10435.2826 6834.0008 87.5295 -81443.5714 781.4081 0.0000 0.0000 24370.1555 -37042.3232 309.6991 -61412.4787 -36872.6229 310.6096 667.3954 667.5838 349048.9409 23.9514 23.4293 LDB: ============= START OF LOAD BALANCING ============== 19230.6 LDB: ============== END OF LOAD BALANCING =============== 19230.6 LDB: =============== DONE WITH MIGRATION ================ 19230.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19231 LDB: Largest compute 111 load 0.043605 is 13.2% of average load 0.331270 LDB: Average compute 0.012486 is 3.8% of average load 0.331270 LDB: TIME 19231 LOAD: AVG 0.33127 MAX 0.353757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19231 LOAD: AVG 0.33127 MAX 0.353757 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19231 LOAD: AVG 0.33127 MAX 0.348683 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19231 LDB: =============== DONE WITH MIGRATION ================ 19231 Info: useSync: 1 useProxySync: 0 PRESSURE: 40668500 -252.022 33.562 73.4501 33.562 471.004 165.085 73.4501 165.085 422.112 GPRESSURE: 40668500 -64.7729 -6.12615 100.844 -4.70812 461.351 -5.82277 258.235 346.714 244.354 PRESSAVG: 40668500 32.3735 50.9106 7.54259 50.9106 -64.0063 60.0452 7.54259 60.0452 -5.41409 GPRESSAVG: 40668500 33.4716 50.25 6.90574 49.8991 -65.7642 59.7874 9.00821 60.392 -6.14468 TIMING: 40668500 CPU: 19232.3, 0.0096925/step Wall: 19232.3, 0.0096925/step, 25.1238 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40668500 1890.0975 10414.3715 6849.1270 89.3044 -81407.5399 563.7997 0.0000 0.0000 24391.7320 -37209.1077 309.9733 -61600.8398 -37016.8502 310.0132 213.6980 213.6440 349272.8356 -12.3490 -12.8124 PRESSURE: 40669000 -197.297 93.3506 -4.20191 93.3506 276.929 -267.723 -4.20191 -267.723 378.864 GPRESSURE: 40669000 -207.662 75.99 19.8482 84.7644 226.949 -300.047 -90.8266 -244.328 463.141 PRESSAVG: 40669000 38.4877 -42.0242 2.00468 -42.0242 -57.551 42.7201 2.00468 42.7201 -16.0947 GPRESSAVG: 40669000 37.2655 -41.2161 2.14254 -40.9953 -56.9913 42.8292 1.69518 42.8819 -16.33 TIMING: 40669000 CPU: 19237.1, 0.00966642/step Wall: 19237.1, 0.00966642/step, 25.0548 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40669000 1894.5264 10392.6304 6803.5410 104.2110 -81481.0379 611.0418 0.0000 0.0000 24310.8681 -37364.2192 308.9457 -61675.0873 -37177.9360 309.0455 152.8319 160.8093 351123.7503 -11.7194 -12.0186 PRESSURE: 40669500 -734.675 -95.5803 55.2942 -95.5803 25.0706 -59.7807 55.2942 -59.7807 256.162 GPRESSURE: 40669500 -644.682 -53.7636 105.046 -103.621 68.4237 113.446 160.225 -225.19 153.82 PRESSAVG: 40669500 63.9817 30.2383 68.5212 30.2383 -53.1058 -4.72487 68.5212 -4.72487 14.775 GPRESSAVG: 40669500 65.2847 30.0575 70.7102 29.7743 -52.506 -7.30208 66.2311 -3.94991 16.0385 TIMING: 40669500 CPU: 19242, 0.00964511/step Wall: 19242, 0.00964511/step, 24.9983 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40669500 1937.9397 10416.4746 6836.7065 98.0010 -81212.4173 533.9389 0.0000 0.0000 24476.9001 -36912.4565 311.0556 -61389.3566 -36728.8908 310.0948 -151.1473 -140.8129 350704.9320 8.5503 9.6057 LDB: ============= START OF LOAD BALANCING ============== 19246.1 LDB: ============== END OF LOAD BALANCING =============== 19246.1 LDB: =============== DONE WITH MIGRATION ================ 19246.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19246.5 LDB: Largest compute 2463 load 0.045554 is 13.8% of average load 0.328951 LDB: Average compute 0.012424 is 3.8% of average load 0.328951 LDB: TIME 19246.5 LOAD: AVG 0.328951 MAX 0.353053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19246.5 LOAD: AVG 0.328951 MAX 0.353053 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19246.5 LOAD: AVG 0.328951 MAX 0.348425 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19246.5 LDB: =============== DONE WITH MIGRATION ================ 19246.5 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 130.359 121.98 28.9053 121.98 216.128 -556.867 28.9053 -556.867 -162.046 GPRESSURE: 40670000 56.7013 174.645 14.2816 33.7609 249.864 -516.336 16.8856 -451.074 -64.5788 PRESSAVG: 40670000 30.7353 -3.17434 48.0118 -3.17434 25.3847 10.3933 48.0118 10.3933 -6.27864 GPRESSAVG: 40670000 30.6282 -4.89783 47.071 -1.84515 24.9327 11.2109 49.3577 9.15112 -5.08197 TIMING: 40670000 CPU: 19246.8, 0.00976497/step Wall: 19246.8, 0.00976497/step, 25.3075 hours remaining, 3908.511719 MB of memory 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 1921.7132 10475.4549 6863.7120 87.7290 -81497.5428 725.1547 0.0000 0.0000 24212.2997 -37211.4793 307.6931 -61423.7791 -37044.0191 311.2164 61.4805 80.6622 349962.5154 16.6138 16.8263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40670000 PRESSURE: 40670500 -540.08 -151.859 -88.9721 -151.859 15.6176 -231.843 -88.9721 -231.843 648.475 GPRESSURE: 40670500 -517.735 -129.568 -12.7827 -148.126 69.6408 -210.889 -182.333 -64.7494 638.145 PRESSAVG: 40670500 0.440883 -10.4018 4.54838 -10.4018 23.4557 -58.8597 4.54838 -58.8597 9.94355 GPRESSAVG: 40670500 -0.162778 -10.0864 6.999 -10.2592 23.1034 -59.1505 5.58151 -59.2439 10.3061 TIMING: 40670500 CPU: 19251.7, 0.00968603/step Wall: 19251.7, 0.00968603/step, 25.1016 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40670500 1943.6618 10370.9581 6860.4487 92.4230 -81701.5048 534.3572 0.0000 0.0000 24381.0856 -37518.5704 309.8380 -61899.6559 -37343.9150 309.2916 41.3375 63.3503 349616.0919 11.2800 11.0822 PRESSURE: 40671000 261.784 -46.883 -12.0119 -46.883 506.445 5.16161 -12.0119 5.16161 302.524 GPRESSURE: 40671000 229.879 15.9211 -90.6813 -231.922 527.003 -68.549 197.65 61.1685 383.483 PRESSAVG: 40671000 10.5257 -21.1603 77.5261 -21.1603 -73.0356 -18.8429 77.5261 -18.8429 -0.861947 GPRESSAVG: 40671000 10.8776 -19.5098 77.5655 -19.9554 -73.5376 -18.0669 76.7783 -18.8562 -0.527052 TIMING: 40671000 CPU: 19256.5, 0.00963782/step Wall: 19256.5, 0.00963782/step, 24.9753 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40671000 1861.6776 10275.1624 6861.2029 100.1686 -81534.7739 644.9487 0.0000 0.0000 24350.6014 -37441.0122 309.4506 -61791.6136 -37258.6557 307.7465 356.9177 380.1217 349852.5084 -21.1239 -21.0623 LDB: ============= START OF LOAD BALANCING ============== 19261.5 LDB: ============== END OF LOAD BALANCING =============== 19261.5 LDB: =============== DONE WITH MIGRATION ================ 19261.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19261.9 LDB: Largest compute 78 load 0.039762 is 12.1% of average load 0.328783 LDB: Average compute 0.012459 is 3.8% of average load 0.328783 LDB: TIME 19261.9 LOAD: AVG 0.328783 MAX 0.355011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19261.9 LOAD: AVG 0.328783 MAX 0.355011 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19261.9 LOAD: AVG 0.328783 MAX 0.347465 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19261.9 LDB: =============== DONE WITH MIGRATION ================ 19261.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40671500 499.193 3.89371 -106.121 3.89371 -72.7476 17.5494 -106.121 17.5494 -454.89 GPRESSURE: 40671500 385.035 39.266 -159.214 -95.2529 15.5652 17.1758 -73.0861 -24.2188 -373.821 PRESSAVG: 40671500 38.4647 9.40311 44.2338 9.40311 -52.044 24.5934 44.2338 24.5934 4.43021 GPRESSAVG: 40671500 38.4736 7.85437 43.3378 9.77641 -48.9097 25.9961 44.6163 23.4891 6.62158 TIMING: 40671500 CPU: 19261.3, 0.00959669/step Wall: 19261.3, 0.00959669/step, 24.8674 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40671500 1917.1411 10352.2513 6850.3734 81.2426 -81269.8808 438.4951 0.0000 0.0000 24412.1111 -37218.2663 310.2323 -61630.3774 -37044.4782 308.6004 -9.4815 8.9264 349909.8850 -3.0497 -1.2715 PRESSURE: 40672000 -366.694 -235.637 -72.8449 -235.637 -390.125 -392.916 -72.8449 -392.916 -67.8779 GPRESSURE: 40672000 -261.736 -203.321 -169.002 -290.603 -487.736 -340.296 23.5299 -295.422 -5.76624 PRESSAVG: 40672000 88.7323 20.2326 40.2195 20.2326 -54.5639 17.3563 40.2195 17.3563 15.6998 GPRESSAVG: 40672000 90.0768 19.8032 40.665 21.15 -53.1062 19.6842 41.4306 15.8814 14.1076 TIMING: 40672000 CPU: 19266.1, 0.00965582/step Wall: 19266.1, 0.00965582/step, 25.0193 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40672000 1906.9691 10325.4260 6869.5939 87.0186 -81321.2212 688.7802 0.0000 0.0000 24379.0883 -37064.3451 309.8126 -61443.4334 -36885.6545 310.4631 -274.8990 -251.7461 350750.2949 16.6227 17.0261 PRESSURE: 40672500 -450.609 -5.51521 125.526 -5.51521 -419.675 -14.8613 125.526 -14.8613 -80.2489 GPRESSURE: 40672500 -419.06 172.988 178.844 38.0237 -374.312 -67.0911 49.9072 -69.8767 -92.4941 PRESSAVG: 40672500 20.8214 -30.052 63.624 -30.052 -34.0443 -5.96076 63.624 -5.96076 -7.53994 GPRESSAVG: 40672500 19.1892 -28.1694 64.1402 -30.3407 -36.3397 -7.63016 62.0222 -7.2613 -6.25731 TIMING: 40672500 CPU: 19270.9, 0.00962514/step Wall: 19270.9, 0.00962514/step, 24.9385 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40672500 1938.4735 10447.1865 6904.3292 82.3865 -81521.6316 712.6957 0.0000 0.0000 24517.0960 -36919.4642 311.5664 -61436.5602 -36733.4447 310.7257 -316.8445 -295.2887 349681.8578 -6.9210 -7.8026 LDB: ============= START OF LOAD BALANCING ============== 19277 LDB: ============== END OF LOAD BALANCING =============== 19277 LDB: =============== DONE WITH MIGRATION ================ 19277 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19277.4 LDB: Largest compute 78 load 0.042717 is 13.0% of average load 0.328053 LDB: Average compute 0.012439 is 3.8% of average load 0.328053 LDB: TIME 19277.4 LOAD: AVG 0.328053 MAX 0.363752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19277.4 LOAD: AVG 0.328053 MAX 0.363752 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19277.4 LOAD: AVG 0.328053 MAX 0.346051 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19277.4 LDB: =============== DONE WITH MIGRATION ================ 19277.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40673000 433.182 14.6225 -95.3747 14.6225 412.284 332.269 -95.3747 332.269 -82.161 GPRESSURE: 40673000 410.816 -108.81 -189.525 205.873 506.385 264.521 13.2274 315.559 -29.0269 PRESSAVG: 40673000 28.6109 20.6446 15.0118 20.6446 -11.0333 -27.9225 15.0118 -27.9225 12.6301 GPRESSAVG: 40673000 30.5287 20.4872 15.6716 19.4615 -10.0926 -28.9705 14.5305 -29.024 13.3975 TIMING: 40673000 CPU: 19275.8, 0.00969036/step Wall: 19275.8, 0.00969036/step, 25.1061 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40673000 1921.3837 10510.5397 6898.0082 96.6211 -81563.6120 703.8289 0.0000 0.0000 24418.8990 -37014.3314 310.3185 -61433.2303 -36840.4599 310.7350 254.4350 296.0579 350581.2223 10.0692 11.2779 PRESSURE: 40673500 -89.2012 168.447 -37.4512 168.447 -87.4718 113.36 -37.4512 113.36 -824.029 GPRESSURE: 40673500 -37.6424 214.782 -11.9456 241.305 -55.0152 73.401 37.6126 -21.3947 -817.783 PRESSAVG: 40673500 46.0877 23.9285 -36.405 23.9285 -32.6607 -22.0204 -36.405 -22.0204 -15.2583 GPRESSAVG: 40673500 46.1863 24.3082 -37.75 24.5191 -30.4717 -23.7386 -37.3086 -21.7316 -14.5318 TIMING: 40673500 CPU: 19280.6, 0.00956917/step Wall: 19280.6, 0.00956917/step, 24.7908 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40673500 1905.1791 10508.6125 6890.2261 88.4320 -81106.3511 348.4695 0.0000 0.0000 24476.3768 -36889.0552 311.0490 -61365.4319 -36706.3824 312.2876 -333.5673 -303.4801 350416.5149 -0.6104 0.3942 PRESSURE: 40674000 -646.912 -239.056 164.471 -239.056 -442.176 -45.1352 164.471 -45.1352 117.445 GPRESSURE: 40674000 -536.193 -90.557 346.821 -155.293 -523.895 -127.797 205.901 -145.358 95.5096 PRESSAVG: 40674000 83.4896 -63.5373 50.6349 -63.5373 -61.8539 16.1406 50.6349 16.1406 -10.561 GPRESSAVG: 40674000 85.1816 -64.7064 50.8342 -63.308 -62.7269 15.9624 48.6063 17.4774 -10.903 TIMING: 40674000 CPU: 19285.4, 0.00960403/step Wall: 19285.4, 0.00960403/step, 24.8798 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40674000 1921.6595 10457.4804 6846.1504 89.7640 -81459.1386 492.5118 0.0000 0.0000 24680.6084 -36970.9641 313.6444 -61651.5725 -36779.8463 310.9692 -323.8809 -321.5259 351080.4978 3.6916 3.8505 PRESSURE: 40674500 -515.546 265.609 292.835 265.609 -269.912 -0.45898 292.835 -0.45898 -280.933 GPRESSURE: 40674500 -517.341 264.67 247.404 166.457 -110.565 -101.674 223.295 11.7445 -378.935 PRESSAVG: 40674500 0.816981 13.433 20.0295 13.433 -15.4124 -1.51063 20.0295 -1.51063 -7.42178 GPRESSAVG: 40674500 -1.32411 10.9872 17.5523 14.0925 -15.3177 -2.53677 20.5407 -0.845912 -7.82297 TIMING: 40674500 CPU: 19290.2, 0.00960042/step Wall: 19290.2, 0.00960042/step, 24.8691 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40674500 1902.4474 10365.1443 6933.2016 93.4578 -81513.5571 620.4366 0.0000 0.0000 24579.9627 -37018.9067 312.3654 -61598.8695 -36833.3716 310.6894 -355.4640 -335.6139 350430.9982 -7.3391 -8.1549 LDB: ============= START OF LOAD BALANCING ============== 19292.4 LDB: ============== END OF LOAD BALANCING =============== 19292.4 LDB: =============== DONE WITH MIGRATION ================ 19292.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19292.7 LDB: Largest compute 2561 load 0.044082 is 13.4% of average load 0.329576 LDB: Average compute 0.012457 is 3.8% of average load 0.329576 LDB: TIME 19292.7 LOAD: AVG 0.329576 MAX 0.355521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19292.7 LOAD: AVG 0.329576 MAX 0.355521 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19292.7 LOAD: AVG 0.329576 MAX 0.348564 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19292.7 LDB: =============== DONE WITH MIGRATION ================ 19292.7 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 PRESSURE: 40675000 -50.9592 -113.815 414.421 -113.815 -760.599 -58.3194 414.421 -58.3194 189.536 GPRESSURE: 40675000 -145.087 -135.111 525.983 -186.575 -614.146 -204.799 151.005 -76.8536 151.932 PRESSAVG: 40675000 -70.0725 34.6969 43.3303 34.6969 30.3316 2.7957 43.3303 2.7957 27.8715 GPRESSAVG: 40675000 -69.6662 34.3327 43.4089 34.5486 29.6485 3.68797 44.2133 0.566836 28.9565 TIMING: 40675000 CPU: 19294.9, 0.009558/step Wall: 19294.9, 0.009558/step, 24.7579 hours remaining, 3908.511719 MB of memory 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 1960.7786 10425.3265 6860.2342 89.2387 -81328.6944 645.2738 0.0000 0.0000 24507.2568 -36840.5858 311.4414 -61347.8426 -36672.2025 311.2556 -207.3409 -202.4335 350454.9887 -3.9565 -3.6871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40675000 WRITING VELOCITIES TO RESTART FILE AT STEP 40675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40675500 -25.2666 40.4931 93.2605 40.4931 -88.038 -327.536 93.2605 -327.536 493.045 GPRESSURE: 40675500 -31.4179 -81.6457 56.7981 95.1874 -75.365 -288.019 -5.33382 -359.992 507.816 PRESSAVG: 40675500 20.6192 -10.6667 -0.224906 -10.6667 -88.438 -42.9836 -0.224906 -42.9836 -13.8459 GPRESSAVG: 40675500 21.4138 -11.7877 -0.456849 -9.85917 -88.8885 -43.2806 1.00481 -41.6221 -15.4278 TIMING: 40675500 CPU: 19299.8, 0.00966615/step Wall: 19299.8, 0.00966615/step, 25.0367 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40675500 1873.1943 10410.7506 6885.4772 86.2534 -81581.7865 848.3303 0.0000 0.0000 24516.6112 -36961.1695 311.5603 -61477.7807 -36784.9725 310.5319 126.5801 133.6778 350854.1376 -27.2216 -27.6342 PRESSURE: 40676000 124.508 341.015 -82.3221 341.015 221.383 -78.6217 -82.3221 -78.6217 84.4564 GPRESSURE: 40676000 123.998 165.157 -49.4396 195.781 253.18 -180.683 -57.8608 -65.4885 130.546 PRESSAVG: 40676000 58.8344 -17.6393 -35.6432 -17.6393 -33.4056 -57.5539 -35.6432 -57.5539 20.3715 GPRESSAVG: 40676000 56.9206 -15.805 -37.3392 -16.9023 -32.033 -57.5259 -35.8406 -57.1423 20.2724 TIMING: 40676000 CPU: 19304.6, 0.00964031/step Wall: 19304.6, 0.00964031/step, 24.9684 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40676000 1931.7401 10510.7368 6904.0838 83.3631 -81369.3727 615.4797 0.0000 0.0000 24338.3666 -36985.6026 309.2951 -61323.9692 -36798.4327 311.6259 143.4492 169.2414 350100.3908 15.2668 15.0533 LDB: ============= START OF LOAD BALANCING ============== 19307.8 LDB: ============== END OF LOAD BALANCING =============== 19307.8 LDB: =============== DONE WITH MIGRATION ================ 19307.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19308.2 LDB: Largest compute 77 load 0.041792 is 12.7% of average load 0.328941 LDB: Average compute 0.012446 is 3.8% of average load 0.328941 LDB: TIME 19308.2 LOAD: AVG 0.328941 MAX 0.353051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19308.2 LOAD: AVG 0.328941 MAX 0.353051 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19308.2 LOAD: AVG 0.328941 MAX 0.348456 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19308.2 LDB: =============== DONE WITH MIGRATION ================ 19308.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40676500 -204.766 206.447 14.6971 206.447 -841.675 92.0522 14.6971 92.0522 196.252 GPRESSURE: 40676500 -219.071 163.912 30.3849 174.622 -712.804 -75.2901 -233.205 147.001 215.74 PRESSAVG: 40676500 -12.3759 20.3288 -27.4799 20.3288 -14.5914 -29.1069 -27.4799 -29.1069 22.1717 GPRESSAVG: 40676500 -11.5441 20.5907 -25.6071 20.0703 -14.9087 -31.073 -27.8027 -28.2539 22.3816 TIMING: 40676500 CPU: 19309.5, 0.00977027/step Wall: 19309.5, 0.00977027/step, 25.3036 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40676500 1911.5187 10565.7642 6881.3566 91.8842 -81292.4962 513.7228 0.0000 0.0000 24382.0869 -36946.1629 309.8507 -61328.2498 -36762.7389 310.9116 -283.3964 -238.7115 350397.7517 -1.5985 -1.3571 PRESSURE: 40677000 27.3151 300.488 -183.62 300.488 -313.905 -284.171 -183.62 -284.171 -252.191 GPRESSURE: 40677000 29.7952 181.327 -148.864 261.718 -387.276 -191.503 -236.562 -248.697 -156.64 PRESSAVG: 40677000 61.8082 -10.2567 -66.2678 -10.2567 -16.2599 -43.8724 -66.2678 -43.8724 -7.80491 GPRESSAVG: 40677000 60.3755 -7.37641 -67.103 -10.0695 -15.2939 -45.5897 -67.0994 -44.1908 -7.91359 TIMING: 40677000 CPU: 19314.3, 0.00965114/step Wall: 19314.3, 0.00965114/step, 24.9938 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40677000 1911.1091 10546.8496 6900.3937 88.9778 -81070.2318 406.8866 0.0000 0.0000 24488.5006 -36727.5144 311.2031 -61216.0150 -36545.9246 311.5477 -179.5938 -171.3735 351481.7457 12.5811 12.3893 PRESSURE: 40677500 80.7338 55.6959 -42.9388 55.6959 99.8992 69.3661 -42.9388 69.3661 456.195 GPRESSURE: 40677500 57.5986 -44.6503 96.0087 50.5959 227.669 47.8908 -162.873 -208.399 433.079 PRESSAVG: 40677500 55.9825 -69.0282 -57.094 -69.0282 -31.6621 -24.1312 -57.094 -24.1312 4.44754 GPRESSAVG: 40677500 56.2076 -68.9182 -57.0469 -67.4069 -32.1636 -22.5667 -55.8411 -25.873 5.19199 TIMING: 40677500 CPU: 19319.2, 0.00970459/step Wall: 19319.2, 0.00970459/step, 25.1308 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40677500 1877.6186 10488.9800 6865.0678 89.6817 -81698.8325 909.0302 0.0000 0.0000 24278.4724 -37189.9817 308.5340 -61468.4542 -37016.7206 311.2606 212.2761 239.4489 349994.0375 9.5893 9.7453 LDB: ============= START OF LOAD BALANCING ============== 19323.3 LDB: ============== END OF LOAD BALANCING =============== 19323.3 LDB: =============== DONE WITH MIGRATION ================ 19323.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19323.7 LDB: Largest compute 2561 load 0.042487 is 12.8% of average load 0.331407 LDB: Average compute 0.012473 is 3.8% of average load 0.331407 LDB: TIME 19323.7 LOAD: AVG 0.331407 MAX 0.356164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19323.7 LOAD: AVG 0.331407 MAX 0.356164 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19323.7 LOAD: AVG 0.331407 MAX 0.350422 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19323.7 LDB: =============== DONE WITH MIGRATION ================ 19323.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40678000 64.7019 403.047 467.048 403.047 -68.0605 237.115 467.048 237.115 -61.6772 GPRESSURE: 40678000 3.74956 388.797 444.129 283.346 0.955085 246.109 318.7 44.6294 -64.7194 PRESSAVG: 40678000 48.6766 1.42471 -3.16426 1.42471 -8.32474 -12.5311 -3.16426 -12.5311 -14.9798 GPRESSAVG: 40678000 47.9861 1.72791 -2.64412 -0.90575 -7.03825 -12.3853 -5.28736 -11.7474 -15.2552 TIMING: 40678000 CPU: 19324, 0.00963889/step Wall: 19324, 0.00963889/step, 24.9594 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40678000 1904.4017 10473.5881 6891.7718 96.6494 -81943.5666 706.3866 0.0000 0.0000 24362.3084 -37508.4606 309.5994 -61870.7689 -37330.3596 309.2606 -21.6786 -20.0049 350041.6198 8.4574 8.5642 PRESSURE: 40678500 -304.955 -84.2689 -11.7419 -84.2689 569.478 -108.91 -11.7419 -108.91 -535.362 GPRESSURE: 40678500 -241.599 -108.3 61.8876 -315.782 436.163 26.6785 66.0436 -171.611 -428.018 PRESSAVG: 40678500 9.28979 -19.2706 5.05567 -19.2706 25.9896 25.1422 5.05567 25.1422 2.12866 GPRESSAVG: 40678500 9.28791 -18.8532 6.51096 -20.7792 24.0082 23.6582 5.63464 26.25 3.74565 TIMING: 40678500 CPU: 19328.8, 0.00962381/step Wall: 19328.8, 0.00962381/step, 24.919 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40678500 1864.9431 10451.9477 6861.4650 82.3935 -81466.3489 553.7196 0.0000 0.0000 24219.1597 -37432.7204 307.7802 -61651.8801 -37254.9152 308.7792 -90.2797 -77.8181 351957.6724 12.4694 12.3472 PRESSURE: 40679000 -551.913 -94.7844 -211.363 -94.7844 459.828 297.661 -211.363 297.661 -368.26 GPRESSURE: 40679000 -495.959 -145.376 -139.815 -119.716 527.34 229.45 -222.503 326.736 -442.706 PRESSAVG: 40679000 62.417 1.37392 -48.3756 1.37392 -41.0033 -25.252 -48.3756 -25.252 -19.8972 GPRESSAVG: 40679000 62.9108 2.48862 -48.3093 2.7871 -39.2987 -25.9078 -49.099 -24.8159 -20.5301 TIMING: 40679000 CPU: 19333.6, 0.00960856/step Wall: 19333.6, 0.00960856/step, 24.8782 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40679000 1898.8407 10586.4436 6904.3573 98.0859 -81729.8451 536.3349 0.0000 0.0000 24301.6108 -37404.1719 308.8280 -61705.7827 -37230.2906 308.7565 -153.4484 -137.1087 350069.7513 0.5055 1.0273 LDB: ============= START OF LOAD BALANCING ============== 19338.7 LDB: ============== END OF LOAD BALANCING =============== 19338.7 LDB: =============== DONE WITH MIGRATION ================ 19338.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19339.1 LDB: Largest compute 78 load 0.042465 is 12.9% of average load 0.329235 LDB: Average compute 0.012430 is 3.8% of average load 0.329235 LDB: TIME 19339.1 LOAD: AVG 0.329235 MAX 0.353962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19339.1 LOAD: AVG 0.329235 MAX 0.353962 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19339.1 LOAD: AVG 0.329235 MAX 0.348833 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19339.1 LDB: =============== DONE WITH MIGRATION ================ 19339.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40679500 -235.34 -158.441 51.061 -158.441 -200.211 198.638 51.061 198.638 240.517 GPRESSURE: 40679500 -133.878 -138.26 12.6958 74.7632 -125.072 188.8 121.291 56.8552 193.629 PRESSAVG: 40679500 54.4367 35.8559 3.34484 35.8559 -39.1564 -10.1185 3.34484 -10.1185 45.1091 GPRESSAVG: 40679500 53.4975 35.5743 1.74926 36.0131 -40.1861 -12.5299 3.411 -13.683 45.3725 TIMING: 40679500 CPU: 19338.4, 0.00966795/step Wall: 19338.4, 0.00966795/step, 25.0306 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40679500 1949.1870 10418.4191 6898.1268 85.4113 -81796.6076 701.0118 0.0000 0.0000 24252.1978 -37492.2538 308.2001 -61744.4516 -37315.0673 308.9988 -65.0114 -21.7737 350990.0590 20.1298 19.5613 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 -126.487 36.6369 149.369 36.6369 -118.557 126.259 149.369 126.259 -129.986 GPRESSURE: 40680000 -139.875 67.7244 -27.0399 -60.1114 4.61695 -33.219 -82.2208 93.9831 -170.007 PRESSAVG: 40680000 35.0412 36.4304 18.3307 36.4304 -5.68771 -21.3287 18.3307 -21.3287 31.8322 GPRESSAVG: 40680000 33.464 39.2398 18.0769 35.6673 -6.0825 -20.1748 15.6431 -21.5303 30.7201 TIMING: 40680000 CPU: 19343.3, 0.009804/step Wall: 19343.3, 0.009804/step, 25.3815 hours remaining, 3908.511719 MB of memory 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 1855.5985 10412.2320 6925.1609 96.2235 -81434.1140 563.3609 0.0000 0.0000 24426.9891 -37154.5491 310.4214 -61581.5382 -36966.2111 309.3372 -125.0097 -101.7550 350069.7702 20.3952 19.3672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40680000 PRESSURE: 40680500 345.314 -261.923 175.877 -261.923 -192.289 -58.2141 175.877 -58.2141 849.749 GPRESSURE: 40680500 402.526 -139.053 118.179 -298.487 -273.69 -207.6 205.568 -137.15 847.395 PRESSAVG: 40680500 50.7026 11.8491 15.0423 11.8491 -42.7454 30.5699 15.0423 30.5699 -0.967636 GPRESSAVG: 40680500 49.4421 10.4799 13.5755 10.9709 -41.9325 30.597 15.2454 30.2193 0.700333 TIMING: 40680500 CPU: 19348.2, 0.00969991/step Wall: 19348.2, 0.00969992/step, 25.1107 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40680500 1897.5414 10477.2788 6862.7645 87.7385 -81505.0205 735.4136 0.0000 0.0000 24189.0485 -37255.2353 307.3976 -61444.2838 -37081.3993 309.8873 334.2581 325.4103 349406.4556 2.3298 2.7366 LDB: ============= START OF LOAD BALANCING ============== 19354.2 LDB: ============== END OF LOAD BALANCING =============== 19354.2 LDB: =============== DONE WITH MIGRATION ================ 19354.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19354.6 LDB: Largest compute 100 load 0.041958 is 12.7% of average load 0.330894 LDB: Average compute 0.012493 is 3.8% of average load 0.330894 LDB: TIME 19354.6 LOAD: AVG 0.330894 MAX 0.355852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19354.6 LOAD: AVG 0.330894 MAX 0.355852 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19354.6 LOAD: AVG 0.330894 MAX 0.34957 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19354.6 LDB: =============== DONE WITH MIGRATION ================ 19354.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40681000 -225.074 -470.729 -11.0152 -470.729 -337.249 419.837 -11.0152 419.837 357.674 GPRESSURE: 40681000 -201.725 -604.883 -31.119 -340.776 -358.892 322.466 -145.075 328.915 409.102 PRESSAVG: 40681000 10.8627 -14.7006 -60.2885 -14.7006 -23.2983 -4.70044 -60.2885 -4.70044 14.024 GPRESSAVG: 40681000 11.8255 -17.56 -60.37 -13.2571 -22.7386 -3.87264 -57.7174 -5.04964 13.0659 TIMING: 40681000 CPU: 19353, 0.00968246/step Wall: 19353, 0.00968246/step, 25.0641 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40681000 1884.8635 10428.0661 6857.4729 94.0060 -81326.6489 579.4919 0.0000 0.0000 24323.3403 -37159.4082 309.1042 -61482.7485 -36975.3094 308.5050 -68.2161 -50.5050 349879.9103 0.5295 0.7176 PRESSURE: 40681500 -375.655 197.397 -129.838 197.397 -89.4281 -355.557 -129.838 -355.557 -484.684 GPRESSURE: 40681500 -246.161 44.7383 -138.684 166.517 -147.924 -318.843 35.4191 -281.441 -492.852 PRESSAVG: 40681500 53.5596 -60.9515 -8.31126 -60.9515 -16.5107 50.1203 -8.31126 50.1203 4.90322 GPRESSAVG: 40681500 52.217 -59.4629 -7.28685 -61.9624 -16.8672 50.2133 -9.20948 52.0144 5.6146 TIMING: 40681500 CPU: 19357.9, 0.00973518/step Wall: 19357.9, 0.00973518/step, 25.1992 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40681500 1893.5195 10469.7331 6879.8960 89.0070 -81153.5757 353.6508 0.0000 0.0000 24462.7579 -37005.0115 310.8759 -61467.7694 -36826.4439 310.3756 -316.5890 -295.6460 350429.8208 13.9840 13.6548 PRESSURE: 40682000 -224.736 -63.8729 150.78 -63.8729 272.069 311.546 150.78 311.546 236.415 GPRESSURE: 40682000 -125.692 -129.126 57.1917 -170.414 121.294 335.836 298.19 160.243 392.709 PRESSAVG: 40682000 -8.18353 7.02284 -0.501786 7.02284 23.2919 16.5655 -0.501786 16.5655 3.65072 GPRESSAVG: 40682000 -7.62044 6.22728 -1.21133 6.44218 22.7805 18.03 -1.69645 17.504 4.07136 TIMING: 40682000 CPU: 19362.8, 0.00971828/step Wall: 19362.8, 0.00971828/step, 25.1542 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40682000 1939.7537 10383.7837 6890.5501 93.3705 -81214.8187 585.2586 0.0000 0.0000 24310.0347 -37012.0675 308.9351 -61322.1021 -36839.8050 309.6446 94.5827 129.4373 350641.4120 6.2530 6.4105 PRESSURE: 40682500 181.347 39.7127 -36.094 39.7127 320.138 61.4433 -36.094 61.4433 132.906 GPRESSURE: 40682500 220.269 -28.561 -74.3239 -37.4559 264.05 164.962 -8.04132 98.6176 213.063 PRESSAVG: 40682500 25.7441 45.6622 5.58672 45.6622 -14.2683 19.0002 5.58672 19.0002 -6.65379 GPRESSAVG: 40682500 26.434 47.1214 6.18078 46.0208 -15.5864 17.6756 4.44482 17.6521 -5.17018 TIMING: 40682500 CPU: 19367.6, 0.00962805/step Wall: 19367.6, 0.00962805/step, 24.9193 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40682500 1886.5615 10385.8833 6969.8104 83.3560 -81130.0501 485.0752 0.0000 0.0000 24210.9346 -37108.4292 307.6757 -61319.3638 -36924.2055 309.2954 211.4635 232.4605 349651.7999 1.6073 1.8925 LDB: ============= START OF LOAD BALANCING ============== 19369.8 LDB: ============== END OF LOAD BALANCING =============== 19369.8 LDB: =============== DONE WITH MIGRATION ================ 19369.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19370.1 LDB: Largest compute 2561 load 0.044991 is 13.6% of average load 0.329918 LDB: Average compute 0.012480 is 3.8% of average load 0.329918 LDB: TIME 19370.1 LOAD: AVG 0.329918 MAX 0.35404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19370.1 LOAD: AVG 0.329918 MAX 0.35404 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19370.1 LOAD: AVG 0.329918 MAX 0.348964 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19370.1 LDB: =============== DONE WITH MIGRATION ================ 19370.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40683000 265.417 -188.297 -9.99877 -188.297 100.071 -317.272 -9.99877 -317.272 252.559 GPRESSURE: 40683000 335.328 -262.499 -81.384 -59.4707 86.6433 -476.948 264.682 -281.039 183.044 PRESSAVG: 40683000 -2.37487 -40.4453 82.5925 -40.4453 19.878 0.401313 82.5925 0.401313 5.14063 GPRESSAVG: 40683000 -4.48214 -41.5314 83.4325 -41.8029 21.3269 0.630056 84.9747 1.20111 4.69495 TIMING: 40683000 CPU: 19372.4, 0.00970312/step Wall: 19372.4, 0.00970312/step, 25.1122 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40683000 1846.6651 10402.8499 6939.0229 95.1068 -81627.8046 691.9977 0.0000 0.0000 24329.4039 -37322.7583 309.1812 -61652.1622 -37148.4247 309.3418 206.0153 201.6719 349803.4849 7.5479 7.1799 PRESSURE: 40683500 333.837 108.735 66.6101 108.735 388.404 205.974 66.6101 205.974 318.614 GPRESSURE: 40683500 350.691 149.02 198.197 258.136 415.982 192.972 198.846 234.692 290.962 PRESSAVG: 40683500 4.27355 -33.7775 34.6058 -33.7775 -44.4889 3.06933 34.6058 3.06933 2.60381 GPRESSAVG: 40683500 4.7215 -34.9244 34.9115 -35.6536 -44.7174 2.89192 35.7516 2.01759 3.26723 TIMING: 40683500 CPU: 19377.3, 0.00976591/step Wall: 19377.3, 0.00976591/step, 25.2734 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40683500 1869.8852 10409.9507 6944.3230 89.2583 -81607.2975 748.6031 0.0000 0.0000 24109.5579 -37435.7194 306.3874 -61545.2772 -37243.3307 308.1409 346.9516 352.5447 350271.3366 -12.5372 -12.2429 PRESSURE: 40684000 270.018 -324.576 -148.232 -324.576 421.197 211.001 -148.232 211.001 386.625 GPRESSURE: 40684000 250.246 -138.626 -64.1647 -415.094 394.069 315.642 -212.419 197.641 425.772 PRESSAVG: 40684000 -5.3426 32.5292 -11.4084 32.5292 46.8822 14.3199 -11.4084 14.3199 21.8244 GPRESSAVG: 40684000 -7.17351 31.258 -13.0507 32.2018 48.5432 14.1093 -13.1206 14.0971 19.1998 TIMING: 40684000 CPU: 19382.2, 0.00976185/step Wall: 19382.2, 0.00976185/step, 25.2615 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40684000 1871.8806 10573.9644 6941.2124 94.5570 -81608.3344 781.8605 0.0000 0.0000 24272.0693 -37072.7903 308.4526 -61344.8596 -36908.2010 308.8394 359.2798 356.6957 349750.6932 21.1213 20.1898 LDB: ============= START OF LOAD BALANCING ============== 19385.3 LDB: ============== END OF LOAD BALANCING =============== 19385.3 LDB: =============== DONE WITH MIGRATION ================ 19385.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19385.7 LDB: Largest compute 2561 load 0.044796 is 13.6% of average load 0.329685 LDB: Average compute 0.012479 is 3.8% of average load 0.329685 LDB: TIME 19385.7 LOAD: AVG 0.329685 MAX 0.351939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19385.7 LOAD: AVG 0.329685 MAX 0.351939 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19385.7 LOAD: AVG 0.329685 MAX 0.349064 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19385.7 LDB: =============== DONE WITH MIGRATION ================ 19385.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40684500 -275.174 137.478 -236.786 137.478 215.443 221.97 -236.786 221.97 50.6059 GPRESSURE: 40684500 -18.4957 77.3117 -241.664 159.632 34.7042 243.984 -131.65 210.635 1.04518 PRESSAVG: 40684500 29.5558 47.9931 -24.858 47.9931 -9.91824 -17.7791 -24.858 -17.7791 4.2503 GPRESSAVG: 40684500 30.2297 44.08 -23.6786 48.4976 -8.85002 -20.4968 -24.7663 -16.4463 4.76177 TIMING: 40684500 CPU: 19387, 0.00972327/step Wall: 19387, 0.00972327/step, 25.1603 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40684500 1890.5171 10406.1672 6925.6725 97.4552 -81510.1818 650.5996 0.0000 0.0000 24418.8203 -37120.9498 310.3175 -61539.7701 -36947.1257 310.0119 -3.0418 5.7512 348667.1590 7.9626 8.7138 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: 40685000 -5.45974 42.749 37.3316 42.749 -403.393 150.101 37.3316 150.101 373.63 GPRESSURE: 40685000 42.1725 112.952 284.907 10.3757 -315.125 225.219 44.2349 123.311 290.227 PRESSAVG: 40685000 64.8045 32.2395 -40.3606 32.2395 -23.9729 24.3655 -40.3606 24.3655 25.4107 GPRESSAVG: 40685000 65.5384 33.7393 -41.869 31.445 -24.0099 23.7775 -38.9624 23.1607 27.517 TIMING: 40685000 CPU: 19391.9, 0.0096766/step Wall: 19391.9, 0.0096766/step, 25.0382 hours remaining, 3908.511719 MB of memory 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 1918.8558 10359.0714 6919.1331 94.6754 -81376.0298 563.1081 0.0000 0.0000 24160.4161 -37360.7699 307.0337 -61521.1860 -37186.0877 308.8231 -11.7406 5.7582 350303.2437 22.0808 23.0152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40685000 PRESSURE: 40685500 32.1414 -90.7537 107.848 -90.7537 -305.471 202.139 107.848 202.139 522.213 GPRESSURE: 40685500 91.1904 162.664 230.577 153.241 -208.86 315.866 22.1261 -3.502 372.575 PRESSAVG: 40685500 80.3111 22.8485 -2.88957 22.8485 -105.792 -12.6622 -2.88957 -12.6622 14.035 GPRESSAVG: 40685500 78.4638 22.2998 -2.33278 23.286 -105.145 -12.7432 -3.44485 -10.3944 14.275 TIMING: 40685500 CPU: 19396.7, 0.00961156/step Wall: 19396.7, 0.00961156/step, 24.8686 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40685500 1863.8845 10494.8557 6930.9361 87.1543 -81888.4812 802.2748 0.0000 0.0000 24312.9694 -37396.4065 308.9724 -61709.3758 -37217.6049 309.3490 82.9612 84.9684 349767.2363 -3.8153 -4.1353 LDB: ============= START OF LOAD BALANCING ============== 19400.8 LDB: ============== END OF LOAD BALANCING =============== 19400.8 LDB: =============== DONE WITH MIGRATION ================ 19400.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19401.2 LDB: Largest compute 2561 load 0.045791 is 13.9% of average load 0.329302 LDB: Average compute 0.012460 is 3.8% of average load 0.329302 LDB: TIME 19401.2 LOAD: AVG 0.329302 MAX 0.357582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19401.2 LOAD: AVG 0.329302 MAX 0.357582 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19401.2 LOAD: AVG 0.329302 MAX 0.348006 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19401.2 LDB: =============== DONE WITH MIGRATION ================ 19401.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40686000 -96.8633 -73.5575 85.7484 -73.5575 64.4872 -451.741 85.7484 -451.741 -498.885 GPRESSURE: 40686000 -157.664 -44.4367 223.354 -113.073 137.681 -367.087 -144.963 -332.74 -485.451 PRESSAVG: 40686000 80.4155 34.6987 15.4587 34.6987 -64.0364 32.5469 15.4587 32.5469 -11.5477 GPRESSAVG: 40686000 79.6591 35.9725 16.3639 35.3771 -63.2269 31.8348 14.5489 32.1682 -11.023 TIMING: 40686000 CPU: 19401.5, 0.00959746/step Wall: 19401.5, 0.00959745/step, 24.8307 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40686000 1881.3497 10347.0889 6948.1229 97.9145 -81624.9804 503.8278 0.0000 0.0000 24412.8550 -37433.8216 310.2417 -61846.6766 -37253.9618 308.5563 -177.0870 -168.4777 349324.4214 1.6105 1.8031 PRESSURE: 40686500 212.678 -138.888 118.981 -138.888 218.673 290.125 118.981 290.125 -87.4747 GPRESSURE: 40686500 161.354 -31.6835 -29.3734 -115.9 132.1 185.56 210.013 162.945 94.6701 PRESSAVG: 40686500 31.7338 -15.519 -22.0313 -15.519 -12.8207 -27.4739 -22.0313 -27.4739 -21.0682 GPRESSAVG: 40686500 32.1447 -13.9735 -23.5165 -16.1601 -13.3968 -25.5117 -19.8095 -26.579 -20.576 TIMING: 40686500 CPU: 19406.3, 0.00970922/step Wall: 19406.3, 0.00970922/step, 25.1186 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40686500 1870.2742 10467.4400 6836.7880 94.1570 -81719.5539 572.4926 0.0000 0.0000 24538.3088 -37340.0932 311.8360 -61878.4021 -37159.6710 308.6707 114.6255 129.3745 348645.2749 -0.7183 -0.6094 PRESSURE: 40687000 -393.839 -90.5388 46.7772 -90.5388 -70.9457 -12.5012 46.7772 -12.5012 -23.8119 GPRESSURE: 40687000 -329.253 1.54487 -74.9965 -107.136 -10.7296 -102.766 -2.97771 105.011 -122.994 PRESSAVG: 40687000 75.3303 -8.27693 -15.6939 -8.27693 -29.8586 0.412749 -15.6939 0.412749 -15.9722 GPRESSAVG: 40687000 75.3467 -8.97244 -17.1124 -7.66331 -30.2704 -0.482758 -15.8236 0.450003 -15.1936 TIMING: 40687000 CPU: 19411.2, 0.00963465/step Wall: 19411.2, 0.00963466/step, 24.9243 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40687000 1904.9593 10442.7618 6971.3643 94.1845 -81753.8799 709.6098 0.0000 0.0000 24420.6342 -37210.3660 310.3406 -61631.0002 -37024.7900 309.5813 -162.8654 -154.3256 350336.1317 9.8332 9.9609 LDB: ============= START OF LOAD BALANCING ============== 19416.2 LDB: ============== END OF LOAD BALANCING =============== 19416.2 LDB: =============== DONE WITH MIGRATION ================ 19416.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19416.6 LDB: Largest compute 2561 load 0.042095 is 12.8% of average load 0.329288 LDB: Average compute 0.012419 is 3.8% of average load 0.329288 LDB: TIME 19416.6 LOAD: AVG 0.329288 MAX 0.35401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19416.6 LOAD: AVG 0.329288 MAX 0.35401 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19416.6 LOAD: AVG 0.329288 MAX 0.348394 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19416.6 LDB: =============== DONE WITH MIGRATION ================ 19416.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40687500 -274.235 152.81 -273.89 152.81 -340.869 76.0281 -273.89 76.0281 -632.619 GPRESSURE: 40687500 -156.504 9.44709 -279.196 13.9934 -557.773 -19.9173 -203.339 255.517 -442.657 PRESSAVG: 40687500 28.5647 18.574 -90.6394 18.574 -82.0187 46.8331 -90.6394 46.8331 -14.263 GPRESSAVG: 40687500 28.6397 18.1266 -89.5716 15.5575 -82.781 46.0323 -90.7165 47.1544 -13.4582 TIMING: 40687500 CPU: 19416, 0.00970864/step Wall: 19416, 0.00970864/step, 25.1144 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40687500 1886.5446 10536.6955 6843.7850 94.4725 -81407.3930 546.0422 0.0000 0.0000 24250.5203 -37249.3329 308.1788 -61499.8532 -37070.7423 308.9064 -415.9074 -385.6447 350760.0380 -22.5723 -22.5331 PRESSURE: 40688000 117.098 -250.065 384.776 -250.065 -87.0815 384.244 384.776 384.244 482.432 GPRESSURE: 40688000 34.8796 -186.777 381.521 -249.963 -11.8174 378.451 248.283 257.005 545.197 PRESSAVG: 40688000 48.6591 -33.6912 -18.9885 -33.6912 -65.4508 23.6627 -18.9885 23.6627 15.5783 GPRESSAVG: 40688000 48.0491 -31.2189 -19.7126 -37.0076 -65.0585 23.5921 -20.118 22.6865 15.2408 TIMING: 40688000 CPU: 19420.8, 0.00965043/step Wall: 19420.8, 0.00965043/step, 24.9624 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40688000 1901.2086 10660.5149 6895.4348 75.8479 -81423.5044 509.8241 0.0000 0.0000 24686.8520 -36693.8220 313.7237 -61380.6741 -36514.6263 310.4583 170.8163 189.4196 349371.0956 -0.4045 -0.5895 PRESSURE: 40688500 -50.3502 -81.4924 -114.607 -81.4924 -320.851 116.899 -114.607 116.899 119.28 GPRESSURE: 40688500 22.631 -189.24 6.7597 -108.985 -316.898 279.134 -409.476 -32.6809 59.3461 PRESSAVG: 40688500 21.8801 4.1886 -33.6964 4.1886 -27.6351 6.21483 -33.6964 6.21483 -3.78399 GPRESSAVG: 40688500 21.3552 2.61771 -33.445 5.71363 -28.6414 6.08795 -33.2369 5.84934 -3.73324 TIMING: 40688500 CPU: 19425.6, 0.00962429/step Wall: 19425.6, 0.00962429/step, 24.8935 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40688500 1901.9015 10498.8467 6871.7636 88.2131 -81597.6033 715.1241 0.0000 0.0000 24542.7531 -36979.0011 311.8925 -61521.7542 -36801.0912 312.0789 -83.9738 -78.3070 351497.2330 -3.1797 -3.6732 LDB: ============= START OF LOAD BALANCING ============== 19431.7 LDB: ============== END OF LOAD BALANCING =============== 19431.7 LDB: =============== DONE WITH MIGRATION ================ 19431.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19432.1 LDB: Largest compute 78 load 0.043222 is 13.2% of average load 0.328611 LDB: Average compute 0.012456 is 3.8% of average load 0.328611 LDB: TIME 19432.1 LOAD: AVG 0.328611 MAX 0.35124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19432.1 LOAD: AVG 0.328611 MAX 0.35124 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19432.1 LOAD: AVG 0.328611 MAX 0.34802 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19432.1 LDB: =============== DONE WITH MIGRATION ================ 19432.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40689000 141.39 -206.188 -503.805 -206.188 -585.542 291.262 -503.805 291.262 -548.813 GPRESSURE: 40689000 141.331 -116.474 -388.93 -197.227 -570.202 346.635 -327.746 212.325 -470.666 PRESSAVG: 40689000 24.6093 -16.4078 -7.23071 -16.4078 -58.3367 40.3262 -7.23071 40.3262 -10.9785 GPRESSAVG: 40689000 24.4612 -15.7117 -6.208 -16.7059 -59.3259 40.8143 -7.2204 40.6624 -10.3634 TIMING: 40689000 CPU: 19430.5, 0.00968233/step Wall: 19430.5, 0.00968233/step, 25.0423 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40689000 1917.9399 10515.8870 6975.7333 94.0150 -81529.0570 533.3123 0.0000 0.0000 24494.3576 -36997.8120 311.2775 -61492.1696 -36823.5065 311.0598 -330.9883 -299.8456 350217.3704 -14.9019 -15.0760 PRESSURE: 40689500 422.23 77.0985 -34.5124 77.0985 118.904 -33.5114 -34.5124 -33.5114 73.9399 GPRESSURE: 40689500 546.524 38.7321 -94.3042 132.157 84.1928 50.3154 -44.7206 -116.232 87.6338 PRESSAVG: 40689500 71.5013 31.8046 -75.6847 31.8046 -116.482 -33.5028 -75.6847 -33.5028 -3.71863 GPRESSAVG: 40689500 71.8036 32.4061 -74.8892 30.2142 -116.037 -30.818 -75.3645 -35.2218 -4.27864 TIMING: 40689500 CPU: 19435.3, 0.00965166/step Wall: 19435.3, 0.00965166/step, 24.9616 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40689500 1904.1682 10464.4654 6961.2659 89.4373 -81703.9125 784.1609 0.0000 0.0000 24177.8212 -37322.5936 307.2549 -61500.4148 -37152.8922 309.6598 205.0248 239.4502 350987.9578 -16.2331 -16.1705 PRESSURE: 40690000 -637.745 242.281 -248.64 242.281 -272.779 301.518 -248.64 301.518 -504.008 GPRESSURE: 40690000 -479.478 81.2047 -202.397 260.358 -321.345 347.194 -144.893 270.213 -500.691 PRESSAVG: 40690000 72.677 70.1982 -48.1119 70.1982 -102.503 -38.0105 -48.1119 -38.0105 5.43862 GPRESSAVG: 40690000 74.4878 71.1829 -48.4402 70.2454 -104.397 -40.0999 -48.4488 -37.1453 5.43557 TIMING: 40690000 CPU: 19440.1, 0.00959695/step Wall: 19440.1, 0.00959695/step, 24.8188 hours remaining, 3908.511719 MB of memory 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 1933.8028 10350.0294 6867.5639 87.2137 -81510.5737 435.5163 0.0000 0.0000 24557.6917 -37278.7559 312.0823 -61836.4477 -37106.0733 310.3731 -471.5108 -433.8376 349716.8206 -8.1290 -8.1577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40690000 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: 40690500 127.446 -59.0384 -266.85 -59.0384 57.0955 -143.316 -266.85 -143.316 -380.478 GPRESSURE: 40690500 156.062 -125.405 -232.801 95.0125 18.162 -28.4737 -307.475 -366.924 -298.74 PRESSAVG: 40690500 81.3179 75.8124 -15.0539 75.8124 -9.29762 -25.8728 -15.0539 -25.8728 -5.97853 GPRESSAVG: 40690500 80.364 76.5165 -15.3061 76.6749 -9.29554 -25.09 -14.8697 -25.6279 -5.54772 TIMING: 40690500 CPU: 19445, 0.0096826/step Wall: 19445, 0.0096826/step, 25.0389 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40690500 1888.3330 10452.9557 6862.3132 83.9259 -81427.3960 541.4413 0.0000 0.0000 24572.7784 -37025.6486 312.2741 -61598.4270 -36852.0012 309.8122 -65.3123 -41.5054 350168.3240 22.0139 21.8403 LDB: ============= START OF LOAD BALANCING ============== 19447.1 LDB: ============== END OF LOAD BALANCING =============== 19447.1 LDB: =============== DONE WITH MIGRATION ================ 19447.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19447.5 LDB: Largest compute 2561 load 0.043294 is 13.1% of average load 0.330291 LDB: Average compute 0.012441 is 3.8% of average load 0.330291 LDB: TIME 19447.5 LOAD: AVG 0.330291 MAX 0.35214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19447.5 LOAD: AVG 0.330291 MAX 0.35214 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19447.5 LOAD: AVG 0.330291 MAX 0.349732 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19447.5 LDB: =============== DONE WITH MIGRATION ================ 19447.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40691000 42.3018 4.27016 127.258 4.27016 388.522 281.444 127.258 281.444 345.131 GPRESSURE: 40691000 16.1008 52.7982 37.7432 -145.534 448.264 293.892 155.779 140.612 384.199 PRESSAVG: 40691000 -9.02471 -20.5115 -99.8001 -20.5115 -36.8777 -3.64374 -99.8001 -3.64374 13.435 GPRESSAVG: 40691000 -10.0276 -19.8095 -101.169 -21.8812 -35.5137 -4.19347 -100.094 -3.23828 12.9507 TIMING: 40691000 CPU: 19449.8, 0.0096229/step Wall: 19449.8, 0.0096229/step, 24.8832 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40691000 1843.8141 10456.9766 6860.7126 83.5535 -81249.3451 507.4308 0.0000 0.0000 24458.0294 -37038.8280 310.8158 -61496.8574 -36869.3292 310.4314 258.6514 282.8545 351198.1917 -10.8225 -10.8635 PRESSURE: 40691500 -52.6254 -130.633 416.699 -130.633 179.018 -74.6418 416.699 -74.6418 290.188 GPRESSURE: 40691500 65.3593 -106.591 262.885 19.1714 178.268 12.775 138.322 -223.692 241.374 PRESSAVG: 40691500 25.4608 82.8045 -40.6509 82.8045 16.6105 33.0619 -40.6509 33.0619 43.3725 GPRESSAVG: 40691500 26.0387 81.8139 -38.7558 80.8094 15.5562 33.8891 -38.1232 32.6891 44.3104 TIMING: 40691500 CPU: 19454.6, 0.00973825/step Wall: 19454.6, 0.00973825/step, 25.1801 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40691500 1950.9013 10450.4299 6833.6692 86.9664 -81729.7806 845.6125 0.0000 0.0000 24408.8162 -37153.3851 310.1904 -61562.2013 -36979.1175 310.0228 138.8602 161.6670 349102.2051 28.4813 28.6351 PRESSURE: 40692000 -97.0476 290.839 -188.074 290.839 -276.636 -203.414 -188.074 -203.414 -243.561 GPRESSURE: 40692000 -61.8577 230.465 -226.371 271.502 -87.58 -23.8435 -223.353 -339.396 -281.769 PRESSAVG: 40692000 19.1975 18.4619 -10.5076 18.4619 -7.86084 -2.1654 -10.5076 -2.1654 -3.50815 GPRESSAVG: 40692000 18.4444 18.8155 -10.5752 20.3721 -7.09008 -3.87832 -10.1262 -0.658256 -3.89827 TIMING: 40692000 CPU: 19459.5, 0.00965723/step Wall: 19459.5, 0.00965724/step, 24.9693 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40692000 1921.1680 10283.3579 6889.8249 76.6966 -81242.2849 608.3743 0.0000 0.0000 24324.9487 -37137.9145 309.1246 -61462.8632 -36960.8781 309.9192 -205.7482 -143.7355 351112.1079 2.6095 2.4854 LDB: ============= START OF LOAD BALANCING ============== 19462.6 LDB: ============== END OF LOAD BALANCING =============== 19462.6 LDB: =============== DONE WITH MIGRATION ================ 19462.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19463 LDB: Largest compute 78 load 0.047605 is 14.4% of average load 0.330350 LDB: Average compute 0.012481 is 3.8% of average load 0.330350 LDB: TIME 19463 LOAD: AVG 0.33035 MAX 0.360896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19463 LOAD: AVG 0.33035 MAX 0.360896 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19463 LOAD: AVG 0.33035 MAX 0.349178 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19463 LDB: =============== DONE WITH MIGRATION ================ 19463 Info: useSync: 1 useProxySync: 0 PRESSURE: 40692500 -355.422 -27.0476 -141.052 -27.0476 -220.141 -103.166 -141.052 -103.166 129.795 GPRESSURE: 40692500 -449.308 -81.4924 -129.717 -151.282 40.5544 -142.701 -182.349 60.0597 24.5959 PRESSAVG: 40692500 63.4177 30.6207 22.909 30.6207 -59.5098 -19.9946 22.909 -19.9946 -20.9817 GPRESSAVG: 40692500 66.1276 31.0784 23.8224 31.5753 -57.9741 -20.5023 22.2425 -17.8207 -22.1888 TIMING: 40692500 CPU: 19464.3, 0.00964852/step Wall: 19464.3, 0.00964852/step, 24.9454 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40692500 1981.4758 10398.0284 6881.5497 78.6292 -81346.0078 458.2485 0.0000 0.0000 24222.1223 -37325.9539 307.8179 -61548.0762 -37148.8251 309.4267 -148.5893 -128.0527 350363.2396 -5.6913 -4.6785 PRESSURE: 40693000 116.492 119.069 -289.344 119.069 203.054 65.3803 -289.344 65.3803 -97.1894 GPRESSURE: 40693000 170.062 -129.946 -279.525 108.325 185.47 36.9772 -329.346 64.46 -20.2044 PRESSAVG: 40693000 6.53327 32.0044 -10.9634 32.0044 -18.2905 14.5888 -10.9634 14.5888 -12.1115 GPRESSAVG: 40693000 4.4437 31.2554 -12.5284 31.7825 -16.9922 15.3947 -10.0547 12.8042 -10.8697 TIMING: 40693000 CPU: 19469.1, 0.00961914/step Wall: 19469.1, 0.00961914/step, 24.8682 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40693000 1930.4121 10347.3121 6922.6808 93.2516 -81339.9384 678.4224 0.0000 0.0000 24418.3125 -36949.5469 310.3111 -61367.8594 -36769.4789 309.4778 74.1188 111.7756 350688.3158 -7.9563 -7.8061 PRESSURE: 40693500 -409.083 -90.9079 102.77 -90.9079 33.0364 33.9379 102.77 33.9379 -320.309 GPRESSURE: 40693500 -242.149 -128.991 130.943 -39.7649 29.5419 58.8842 170.376 -46.0353 -447.592 PRESSAVG: 40693500 -20.3304 -44.7206 42.0319 -44.7206 29.4736 1.10431 42.0319 1.10431 5.4833 GPRESSAVG: 40693500 -18.4313 -44.5615 42.0696 -42.8005 29.0052 1.46447 42.2314 0.834507 6.11342 TIMING: 40693500 CPU: 19473.9, 0.00964028/step Wall: 19473.9, 0.00964028/step, 24.9215 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40693500 1924.6192 10479.3584 6884.1508 86.5558 -81360.2579 507.7150 0.0000 0.0000 24443.9555 -37033.9033 310.6370 -61477.8588 -36855.0164 310.9484 -232.1187 -220.0661 349682.1145 4.8755 5.5624 LDB: ============= START OF LOAD BALANCING ============== 19478 LDB: ============== END OF LOAD BALANCING =============== 19478 LDB: =============== DONE WITH MIGRATION ================ 19478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19478.4 LDB: Largest compute 77 load 0.043941 is 13.3% of average load 0.330890 LDB: Average compute 0.012473 is 3.8% of average load 0.330890 LDB: TIME 19478.4 LOAD: AVG 0.33089 MAX 0.361936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19478.4 LOAD: AVG 0.33089 MAX 0.361936 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19478.4 LOAD: AVG 0.33089 MAX 0.350559 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19478.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19478.4 PRESSURE: 40694000 -326.884 -211.266 -370.926 -211.266 154.826 -70.3505 -370.926 -70.3505 741.789 GPRESSURE: 40694000 -235.926 -81.2187 -373.882 -220.506 241.621 91.6939 -209.43 -39.1539 650.636 PRESSAVG: 40694000 -9.92683 1.87414 -19.224 1.87414 21.4934 66.5557 -19.224 66.5557 -13.005 GPRESSAVG: 40694000 -9.1646 1.56344 -19.6592 0.75188 20.6916 67.185 -18.249 67.8116 -13.2574 TIMING: 40694000 CPU: 19478.7, 0.00964383/step Wall: 19478.7, 0.00964384/step, 24.9293 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40694000 1890.0720 10460.6914 6892.1022 86.4614 -81352.9924 717.1179 0.0000 0.0000 24348.0178 -36958.5296 309.4178 -61306.5474 -36781.2461 310.1427 189.9105 218.7772 350162.2481 -0.4795 -0.5768 PRESSURE: 40694500 422.238 116.198 -115.087 116.198 138.675 -34.8457 -115.087 -34.8457 477.243 GPRESSURE: 40694500 391.125 137.559 -19.4336 187.093 231.92 -32.9144 -329.843 47.9668 510.175 PRESSAVG: 40694500 6.62687 -30.5582 -3.08421 -30.5582 27.1277 28.0756 -3.08421 28.0756 -5.8433 GPRESSAVG: 40694500 5.71655 -31.7493 -2.19018 -30.1584 27.6932 29.4412 -3.59782 25.5582 -3.48136 TIMING: 40694500 CPU: 19483.5, 0.00957512/step Wall: 19483.5, 0.00957512/step, 24.7504 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40694500 1934.6622 10488.1410 6895.2663 69.7217 -81727.6069 858.3110 0.0000 0.0000 24372.2229 -37109.2817 309.7254 -61481.5047 -36937.2405 310.8647 346.0522 377.7399 349854.2599 9.3038 9.9761 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 -158.008 -59.2784 126.69 -59.2784 264.885 212.747 126.69 212.747 -212.813 GPRESSURE: 40695000 -207.876 -104.821 242.353 -32.7122 262.581 65.8608 229.035 92.4001 -163.172 PRESSAVG: 40695000 -30.7433 -49.9301 -20.8047 -49.9301 45.7066 52.348 -20.8047 52.348 -16.1138 GPRESSAVG: 40695000 -30.4007 -50.0388 -21.3875 -48.7848 45.8706 52.9946 -19.1574 52.0008 -17.3559 TIMING: 40695000 CPU: 19488.4, 0.00969713/step Wall: 19488.4, 0.00969713/step, 25.0644 hours remaining, 3908.511719 MB of memory 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 1900.5519 10517.0712 6893.2757 86.0792 -81481.8572 629.5314 0.0000 0.0000 24394.1796 -37061.1683 310.0044 -61455.3479 -36882.9488 309.9251 -35.3119 -36.1555 350350.3584 -0.3835 -0.6287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40695000 LDB: ============= START OF LOAD BALANCING ============== 19493.5 LDB: ============== END OF LOAD BALANCING =============== 19493.5 LDB: =============== DONE WITH MIGRATION ================ 19493.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19493.9 LDB: Largest compute 78 load 0.045132 is 13.7% of average load 0.330358 LDB: Average compute 0.012470 is 3.8% of average load 0.330358 LDB: TIME 19493.9 LOAD: AVG 0.330358 MAX 0.356372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19493.9 LOAD: AVG 0.330358 MAX 0.356372 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19493.9 LOAD: AVG 0.330358 MAX 0.348469 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19493.9 LDB: =============== DONE WITH MIGRATION ================ 19493.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40695500 -579.524 116.923 68.8711 116.923 101.135 -11.3345 68.8711 -11.3345 -351.504 GPRESSURE: 40695500 -562.403 220.369 14.9496 91.4588 224.269 86.3123 -0.687621 68.3258 -436.914 PRESSAVG: 40695500 25.7985 -50.5894 -33.138 -50.5894 -31.3941 52.5913 -33.138 52.5913 -23.2137 GPRESSAVG: 40695500 24.9536 -51.8378 -33.4515 -52.6564 -30.7075 53.5032 -32.3169 55.8445 -23.1679 TIMING: 40695500 CPU: 19493.2, 0.00972894/step Wall: 19493.2, 0.00972894/step, 25.1453 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40695500 1931.3043 10492.8496 6903.5498 85.2869 -81465.3525 687.0076 0.0000 0.0000 24321.7628 -37043.5916 309.0841 -61365.3544 -36878.0638 310.0897 -276.6312 -258.3493 350063.9377 -9.6031 -9.6406 PRESSURE: 40696000 -159.561 -51.5464 168.438 -51.5464 -111.622 -148.573 168.438 -148.573 98.9449 GPRESSURE: 40696000 -158.123 112.944 149.661 -6.97112 -70.0366 -222.815 164.54 -189.952 119.168 PRESSAVG: 40696000 -10.2125 3.48503 -1.97075 3.48503 36.7286 42.2276 -1.97075 42.2276 -21.4551 GPRESSAVG: 40696000 -10.8259 2.90635 -1.3465 5.05821 35.4324 40.977 -2.01681 41.802 -20.3048 TIMING: 40696000 CPU: 19498.1, 0.00972988/step Wall: 19498.1, 0.00972988/step, 25.1463 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40696000 1971.0794 10449.7629 6874.3168 97.8216 -81128.8204 568.3403 0.0000 0.0000 24337.9608 -36829.5386 309.2900 -61167.4994 -36662.4623 310.6952 -57.4127 -36.3303 350359.7137 1.6870 1.4339 PRESSURE: 40696500 526.401 190.58 -80.2169 190.58 87.5281 -43.9903 -80.2169 -43.9903 429.838 GPRESSURE: 40696500 552.048 70.7466 -49.866 50.7905 114.255 12.5304 -36.8906 -250.711 492.496 PRESSAVG: 40696500 25.4527 17.8985 -4.93006 17.8985 -26.7691 10.5133 -4.93006 10.5133 -6.32288 GPRESSAVG: 40696500 26.9048 17.1843 -5.21211 15.3509 -25.4982 9.711 -5.79165 10.8075 -8.6224 TIMING: 40696500 CPU: 19503, 0.00969677/step Wall: 19503, 0.00969677/step, 25.0594 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40696500 1882.2883 10367.5795 6910.2789 98.8354 -81189.5187 674.1486 0.0000 0.0000 24434.7541 -36821.6338 310.5200 -61256.3879 -36650.6756 310.7095 347.9225 386.2664 352178.9769 -2.5464 -2.4053 LDB: ============= START OF LOAD BALANCING ============== 19509 LDB: ============== END OF LOAD BALANCING =============== 19509 LDB: =============== DONE WITH MIGRATION ================ 19509 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19509.4 LDB: Largest compute 112 load 0.042567 is 13.0% of average load 0.328476 LDB: Average compute 0.012404 is 3.8% of average load 0.328476 LDB: TIME 19509.4 LOAD: AVG 0.328476 MAX 0.355396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19509.4 LOAD: AVG 0.328476 MAX 0.355396 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19509.4 LOAD: AVG 0.328476 MAX 0.347968 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19509.4 LDB: =============== DONE WITH MIGRATION ================ 19509.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40697000 -101.527 119.856 -101 119.856 302.989 165.51 -101 165.51 72.7887 GPRESSURE: 40697000 -104 43.1151 -68.1292 110.245 251.142 101.134 129.487 61.5323 113.435 PRESSAVG: 40697000 16.7419 -52.0126 -34.0609 -52.0126 -34.8852 7.05151 -34.0609 7.05151 -4.10282 GPRESSAVG: 40697000 17.0356 -49.2788 -32.1315 -51.5232 -35.184 8.01295 -33.1737 5.17135 -4.39767 TIMING: 40697000 CPU: 19507.8, 0.00968588/step Wall: 19507.8, 0.00968589/step, 25.0299 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40697000 1909.2577 10399.6616 6893.0027 91.1046 -81364.4165 720.5954 0.0000 0.0000 24574.9088 -36775.8857 312.3011 -61350.7945 -36592.8835 310.7048 91.4170 86.8591 351547.0289 -7.4154 -7.5153 PRESSURE: 40697500 -843.057 109.248 416.52 109.248 -137.206 -135.242 416.52 -135.242 940.07 GPRESSURE: 40697500 -593.622 -59.4648 264.076 93.975 -152.786 -175.54 235.034 -77.5884 772.485 PRESSAVG: 40697500 36.9073 -6.98537 -10.0276 -6.98537 -67.207 25.2186 -10.0276 25.2186 15.5434 GPRESSAVG: 40697500 37.6042 -6.29824 -7.61573 -6.88027 -66.0608 27.039 -11.6665 25.1497 14.2946 TIMING: 40697500 CPU: 19512.6, 0.00961205/step Wall: 19512.6, 0.00961205/step, 24.8378 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40697500 1966.2071 10462.3608 6894.9388 89.2156 -81782.4679 868.7462 0.0000 0.0000 24424.5086 -37076.4909 310.3898 -61500.9995 -36898.5002 310.2637 -13.3979 8.6922 351828.3382 -4.9188 -4.7207 PRESSURE: 40698000 -450.255 -1.09101 -236.112 -1.09101 -53.4492 -253.951 -236.112 -253.951 -5.19737 GPRESSURE: 40698000 -409.221 -24.974 -340.922 108.163 -82.5297 -179.875 -394.871 -348.376 -33.3143 PRESSAVG: 40698000 5.89458 0.359557 -57.063 0.359557 -19.9193 41.7348 -57.063 41.7348 23.7033 GPRESSAVG: 40698000 6.32219 -0.234065 -59.477 1.68799 -20.1286 41.2023 -57.5974 40.709 24.5222 TIMING: 40698000 CPU: 19517.4, 0.00963271/step Wall: 19517.4, 0.00963271/step, 24.8898 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40698000 1892.9269 10468.6389 6925.6947 91.6250 -81391.3139 710.9357 0.0000 0.0000 24624.6895 -36676.8031 312.9338 -61301.4927 -36494.7657 310.8110 -169.6337 -175.0216 352234.7386 3.2262 3.5719 PRESSURE: 40698500 -467.817 -19.9773 8.9039 -19.9773 -624.346 -73.999 8.9039 -73.999 260.042 GPRESSURE: 40698500 -328.901 -60.0554 -47.8233 -44.8305 -668.775 -79.0586 48.1564 61.4274 262.26 PRESSAVG: 40698500 14.595 -34.6038 -12.3697 -34.6038 -42.0085 2.84195 -12.3697 2.84195 -1.17277 GPRESSAVG: 40698500 15.5338 -35.9201 -12.6783 -33.7573 -42.2001 1.87906 -10.7658 3.19579 -2.03302 TIMING: 40698500 CPU: 19522.3, 0.00967858/step Wall: 19522.3, 0.00967858/step, 25.007 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40698500 1961.5547 10401.2387 6902.7507 88.4890 -81570.4173 886.8795 0.0000 0.0000 24427.3474 -36902.1573 310.4259 -61329.5047 -36718.3009 311.4950 -277.3733 -245.1385 352849.0851 -9.5288 -9.5664 LDB: ============= START OF LOAD BALANCING ============== 19524.4 LDB: ============== END OF LOAD BALANCING =============== 19524.4 LDB: =============== DONE WITH MIGRATION ================ 19524.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19524.8 LDB: Largest compute 2561 load 0.046193 is 14.1% of average load 0.327818 LDB: Average compute 0.012385 is 3.8% of average load 0.327818 LDB: TIME 19524.8 LOAD: AVG 0.327818 MAX 0.362398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19524.8 LOAD: AVG 0.327818 MAX 0.362398 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19524.8 LOAD: AVG 0.327818 MAX 0.347142 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19524.8 LDB: =============== DONE WITH MIGRATION ================ 19524.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40699000 -214.677 186.124 -166.255 186.124 -140.756 175.955 -166.255 175.955 -22.5512 GPRESSURE: 40699000 -62.1368 -6.48262 -168.658 132.122 -138.525 174.053 -178.138 59.2054 -108.728 PRESSAVG: 40699000 41.2953 -12.3659 -36.1692 -12.3659 -49.9104 34.5348 -36.1692 34.5348 0.445306 GPRESSAVG: 40699000 39.6458 -13.7212 -37.6008 -13.5617 -48.5902 33.3184 -36.159 35.7534 0.761403 TIMING: 40699000 CPU: 19527.1, 0.00966294/step Wall: 19527.1, 0.00966295/step, 24.9653 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40699000 1908.9389 10398.3312 6890.4944 88.2357 -81712.5172 859.5556 0.0000 0.0000 24377.9676 -37188.9937 309.7984 -61566.9613 -37002.9232 310.3945 -125.9947 -103.1298 352313.6511 -2.7233 -2.7277 PRESSURE: 40699500 -2.37719 12.1795 4.80124 12.1795 40.7181 34.5612 4.80124 34.5612 -315.522 GPRESSURE: 40699500 0.391644 -32.8741 117.852 -209.072 118.63 101.561 46.8073 -22.2799 -315.749 PRESSAVG: 40699500 14.015 -11.9482 -9.66082 -11.9482 -17.246 31.8685 -9.66082 31.8685 -4.11855 GPRESSAVG: 40699500 13.7649 -10.1084 -10.5557 -12.8444 -16.1909 30.9163 -8.32588 30.2901 -2.9993 TIMING: 40699500 CPU: 19531.9, 0.00970234/step Wall: 19531.9, 0.00970234/step, 25.0657 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40699500 1913.4110 10519.2214 6860.4964 85.1878 -81251.7115 561.3852 0.0000 0.0000 24343.2747 -36968.7350 309.3575 -61312.0097 -36793.4804 309.2541 -92.3937 -65.5759 352406.9070 -2.4498 -1.8085 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 198.122 144.132 -14.3085 144.132 461.189 78.1948 -14.3085 78.1948 439.278 GPRESSURE: 40700000 240.746 238.158 -66.313 229.418 394.75 37.4304 17.0592 100.832 507.892 PRESSAVG: 40700000 47.6686 -11.5613 13.2261 -11.5613 -9.53188 7.93586 13.2261 7.93586 3.45294 GPRESSAVG: 40700000 47.5944 -10.9299 14.7567 -8.70906 -10.0308 7.3766 13.7207 7.43449 2.69299 TIMING: 40700000 CPU: 19536.8, 0.00966784/step Wall: 19536.8, 0.00966784/step, 24.9752 hours remaining, 3908.511719 MB of memory 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 1895.2116 10466.1821 6815.1437 92.9572 -81748.9805 910.9649 0.0000 0.0000 24393.7471 -37174.7739 309.9989 -61568.5210 -36993.3950 310.3628 366.1965 381.1294 351120.2822 13.8632 13.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40700000 LDB: ============= START OF LOAD BALANCING ============== 19539.9 LDB: ============== END OF LOAD BALANCING =============== 19539.9 LDB: =============== DONE WITH MIGRATION ================ 19539.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19540.3 LDB: Largest compute 113 load 0.042464 is 12.9% of average load 0.329485 LDB: Average compute 0.012415 is 3.8% of average load 0.329485 LDB: TIME 19540.3 LOAD: AVG 0.329485 MAX 0.353992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19540.3 LOAD: AVG 0.329485 MAX 0.353992 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19540.3 LOAD: AVG 0.329485 MAX 0.348641 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19540.3 LDB: =============== DONE WITH MIGRATION ================ 19540.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40700500 -82.5256 245.234 -86.1546 245.234 -152.249 -157.227 -86.1546 -157.227 99.7498 GPRESSURE: 40700500 -170.569 137.728 -62.5513 150.594 -25.6139 -163.342 10.0899 -296.625 122.852 PRESSAVG: 40700500 30.1156 24.4153 -75.2595 24.4153 -26.647 58.8926 -75.2595 58.8926 -31.0394 GPRESSAVG: 40700500 29.6595 22.0004 -76.0068 23.8059 -26.1151 59.9768 -74.897 55.566 -33.1368 TIMING: 40700500 CPU: 19541.6, 0.00967148/step Wall: 19541.6, 0.00967148/step, 24.9833 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40700500 1915.0254 10377.7964 6912.5276 89.8273 -81530.3545 763.5475 0.0000 0.0000 24201.6530 -37269.9773 307.5578 -61471.6303 -37105.4685 309.9069 -45.0083 -24.4438 351207.7319 -9.1902 -9.8641 PRESSURE: 40701000 -79.4857 342.635 5.68671 342.635 97.88 -5.98648 5.68671 -5.98648 525.658 GPRESSURE: 40701000 -27.782 188.974 -33.4044 292.5 138.51 157.477 71.361 178.92 542.531 PRESSAVG: 40701000 14.1986 36.8486 -82.7404 36.8486 19.2382 -52.1893 -82.7404 -52.1893 10.7861 GPRESSAVG: 40701000 14.2818 38.1475 -83.8879 38.6102 18.7792 -51.9383 -84.0744 -50.6016 10.2432 TIMING: 40701000 CPU: 19546.4, 0.00962278/step Wall: 19546.4, 0.00962278/step, 24.8562 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40701000 1847.9351 10419.4880 6948.3325 84.9137 -81674.0241 957.2832 0.0000 0.0000 24365.0721 -37050.9995 309.6345 -61416.0716 -36869.8984 309.2422 181.3509 217.7530 351508.3937 14.7410 14.4347 PRESSURE: 40701500 -4.78222 -172.636 -62.5293 -172.636 -31.9342 -18.2531 -62.5293 -18.2531 186.031 GPRESSURE: 40701500 -31.8785 -229.362 -49.2625 -61.6733 15.7523 32.552 -108.613 -11.9261 212.714 PRESSAVG: 40701500 25.4866 14.6104 -42.2393 14.6104 3.17149 5.81712 -42.2393 5.81712 -6.58155 GPRESSAVG: 40701500 23.7243 13.5025 -39.6364 15.9207 4.13966 6.18587 -43.8611 6.65541 -7.08558 TIMING: 40701500 CPU: 19551.2, 0.0096389/step Wall: 19551.2, 0.0096389/step, 24.8965 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40701500 1882.8731 10461.3498 6920.4312 88.3052 -81652.7540 736.5726 0.0000 0.0000 24577.1021 -36986.1200 312.3290 -61563.2221 -36805.0000 310.1858 49.7714 65.5292 351857.3587 7.3588 6.9261 LDB: ============= START OF LOAD BALANCING ============== 19555.4 LDB: ============== END OF LOAD BALANCING =============== 19555.4 LDB: =============== DONE WITH MIGRATION ================ 19555.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19555.8 LDB: Largest compute 2466 load 0.042770 is 13.0% of average load 0.330133 LDB: Average compute 0.012407 is 3.8% of average load 0.330133 LDB: TIME 19555.8 LOAD: AVG 0.330133 MAX 0.356086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19555.8 LOAD: AVG 0.330133 MAX 0.356086 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19555.8 LOAD: AVG 0.330133 MAX 0.347823 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19555.8 LDB: =============== DONE WITH MIGRATION ================ 19555.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40702000 -58.2238 219.391 -254.377 219.391 -571.688 121.283 -254.377 121.283 253.538 GPRESSURE: 40702000 -36.6316 95.9108 -160.139 158.771 -524.291 112.124 -296.722 1.80809 214.738 PRESSAVG: 40702000 -29.155 15.9901 47.2334 15.9901 13.9637 5.4932 47.2334 5.4932 -22.2059 GPRESSAVG: 40702000 -29.0333 17.2959 46.7903 16.2397 14.2767 6.26077 49.6297 7.19488 -21.8962 TIMING: 40702000 CPU: 19556.1, 0.00965131/step Wall: 19556.1, 0.00965131/step, 24.9272 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40702000 1915.6516 10473.9585 6933.7033 96.9104 -81671.4802 841.1135 0.0000 0.0000 24380.3284 -37029.8144 309.8284 -61410.1428 -36846.3152 311.0853 -125.4579 -115.3950 352042.3982 -12.4657 -12.2176 PRESSURE: 40702500 -35.0989 -199.338 -192.784 -199.338 -385.918 -95.7147 -192.784 -95.7147 -1036.55 GPRESSURE: 40702500 -78.4711 -49.9789 -41.1601 -142.115 -388.399 -133.026 -313.815 61.9347 -917.056 PRESSAVG: 40702500 54.8293 26.5383 3.68081 26.5383 -67.8853 28.1347 3.68081 28.1347 8.38842 GPRESSAVG: 40702500 55.2605 26.2199 3.57088 24.5768 -68.1779 28.1669 4.55146 27.4612 8.09322 TIMING: 40702500 CPU: 19560.9, 0.00968183/step Wall: 19560.9, 0.00968184/step, 25.0047 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40702500 1976.4199 10340.0299 6909.8615 87.9529 -81381.9521 437.6908 0.0000 0.0000 24439.9097 -37190.0873 310.5856 -61629.9970 -37004.4539 310.1131 -485.8544 -461.3089 352197.2128 -1.5559 -1.6081 PRESSURE: 40703000 -74.5245 -163.321 -387.127 -163.321 -237.352 -180.032 -387.127 -180.032 33.8083 GPRESSURE: 40703000 107.001 -100.052 -453.754 -32.1816 -189.193 -306.941 -392.668 -238.173 -74.5309 PRESSAVG: 40703000 -18.7492 12.3306 -1.72444 12.3306 1.37315 27.8461 -1.72444 27.8461 -2.96995 GPRESSAVG: 40703000 -19.9894 12.3577 -2.40199 13.9358 3.87135 27.9159 -3.41105 29.9314 -4.059 TIMING: 40703000 CPU: 19565.7, 0.00959298/step Wall: 19565.7, 0.00959298/step, 24.7739 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40703000 1895.8793 10434.3285 6930.8621 87.1596 -81448.3712 636.5766 0.0000 0.0000 24446.7679 -37016.7972 310.6727 -61463.5651 -36835.2532 310.4604 -92.6894 -52.2409 350269.2890 -6.7820 -6.7257 LDB: ============= START OF LOAD BALANCING ============== 19570.8 LDB: ============== END OF LOAD BALANCING =============== 19570.8 LDB: =============== DONE WITH MIGRATION ================ 19570.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19571.2 LDB: Largest compute 2504 load 0.044247 is 13.4% of average load 0.329280 LDB: Average compute 0.012445 is 3.8% of average load 0.329280 LDB: TIME 19571.2 LOAD: AVG 0.32928 MAX 0.351013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19571.2 LOAD: AVG 0.32928 MAX 0.351013 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19571.2 LOAD: AVG 0.32928 MAX 0.348175 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19571.2 LDB: =============== DONE WITH MIGRATION ================ 19571.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40703500 -674.13 103.724 76.2487 103.724 -116.658 -18.9362 76.2487 -18.9362 -1124.27 GPRESSURE: 40703500 -721.168 -31.5528 -54.6582 180.604 -192.474 -55.5512 29.3117 35.7805 -916.32 PRESSAVG: 40703500 -8.26022 11.4525 14.4442 11.4525 64.4438 47.995 14.4442 47.995 -10.063 GPRESSAVG: 40703500 -9.44463 10.514 13.6689 11.9444 64.9638 47.4652 15.3661 47.522 -11.0196 TIMING: 40703500 CPU: 19570.5, 0.00961503/step Wall: 19570.5, 0.00961503/step, 24.8295 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40703500 1932.6015 10306.8194 6907.3432 99.6209 -81333.9474 550.8638 0.0000 0.0000 24394.4434 -37142.2553 310.0078 -61536.6986 -36959.0858 310.1976 -638.3520 -609.9872 351762.9593 15.3735 14.8332 PRESSURE: 40704000 150.298 173.179 -379.249 173.179 165.82 116.629 -379.249 116.629 19.2905 GPRESSURE: 40704000 272.632 23.1184 -255.444 34.1411 143.476 115.388 -227.197 145.071 -81.3978 PRESSAVG: 40704000 -30.6214 -28.7115 -8.27892 -28.7115 -21.1523 36.1962 -8.27892 36.1962 20.0723 GPRESSAVG: 40704000 -30.1044 -26.6694 -9.26695 -30.8032 -22.3765 36.9609 -7.93734 34.0236 19.4642 TIMING: 40704000 CPU: 19575.3, 0.00956578/step Wall: 19575.3, 0.00956578/step, 24.701 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40704000 1890.4716 10314.1303 6894.8332 84.7564 -81251.6618 658.9718 0.0000 0.0000 24199.6932 -37208.8052 307.5329 -61408.4984 -37034.8625 308.9068 111.8028 111.5703 351778.2724 -10.5671 -11.0056 PRESSURE: 40704500 49.0071 -205.897 44.7211 -205.897 260.051 -118.179 44.7211 -118.179 -144.106 GPRESSURE: 40704500 -9.24941 -58.3908 97.6754 -106.216 406.296 -55.1246 -64.5613 -83.5512 -101.208 PRESSAVG: 40704500 13.1696 -21.8253 -13.1756 -21.8253 -22.3986 -41.1394 -13.1756 -41.1394 18.2604 GPRESSAVG: 40704500 14.3005 -24.2812 -13.728 -20.8176 -21.6503 -41.8256 -12.7067 -40.1173 18.9359 TIMING: 40704500 CPU: 19580.1, 0.0096161/step Wall: 19580.1, 0.0096161/step, 24.8296 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40704500 1937.5606 10443.8879 6966.3858 93.2401 -81359.5504 569.0945 0.0000 0.0000 24145.1829 -37204.1987 306.8401 -61349.3816 -37037.1368 309.0621 54.9842 98.6127 350682.3925 3.0105 3.8620 LDB: ============= START OF LOAD BALANCING ============== 19586.1 LDB: ============== END OF LOAD BALANCING =============== 19586.1 LDB: =============== DONE WITH MIGRATION ================ 19586.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19586.5 LDB: Largest compute 2561 load 0.048348 is 14.6% of average load 0.331027 LDB: Average compute 0.012426 is 3.8% of average load 0.331027 LDB: TIME 19586.5 LOAD: AVG 0.331027 MAX 0.352377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19586.5 LOAD: AVG 0.331027 MAX 0.352377 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19586.5 LOAD: AVG 0.331027 MAX 0.349996 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19586.5 LDB: =============== DONE WITH MIGRATION ================ 19586.5 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 194.766 350.218 -247.686 350.218 37.573 -615.696 -247.686 -615.696 -543.327 GPRESSURE: 40705000 205.887 215.518 -227.849 136.166 48.7928 -644.344 -319.502 -416.435 -526.512 PRESSAVG: 40705000 49.9211 -38.4851 -59.4349 -38.4851 -13.4072 -22.056 -59.4349 -22.056 25.2658 GPRESSAVG: 40705000 49.7393 -38.3019 -59.8699 -40.9193 -14.8693 -20.3638 -58.5626 -20.8546 26.3551 TIMING: 40705000 CPU: 19584.9, 0.00965721/step Wall: 19584.9, 0.00965721/step, 24.9344 hours remaining, 3908.511719 MB of memory 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 1883.4158 10342.3844 6886.9304 85.1617 -81294.9420 600.6808 0.0000 0.0000 24443.3215 -37053.0475 310.6289 -61496.3691 -36877.1244 309.9466 -103.6626 -90.6106 350045.5239 20.5932 20.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40705000 PRESSURE: 40705500 542.739 -81.8691 20.8752 -81.8691 324.105 22.2597 20.8752 22.2597 135.406 GPRESSURE: 40705500 480.727 -233.775 151.028 -30.8628 437.335 -5.88188 -128.423 -23.6602 132.318 PRESSAVG: 40705500 20.8869 -27.603 -9.28385 -27.603 -10.2676 35.8678 -9.28385 35.8678 -30.7429 GPRESSAVG: 40705500 21.9355 -26.6219 -8.37061 -29.4466 -10.3227 35.6307 -11.1072 35.905 -30.6386 TIMING: 40705500 CPU: 19589.8, 0.00973952/step Wall: 19589.8, 0.00973952/step, 25.1455 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40705500 1883.5037 10462.9590 6906.5594 102.5338 -81628.4458 780.8907 0.0000 0.0000 24393.2988 -37098.7005 309.9932 -61491.9993 -36922.5193 309.8134 334.0833 350.1265 349788.5461 -6.7079 -6.3419 PRESSURE: 40706000 -177.315 -161.762 -342.783 -161.762 -837.707 -155.653 -342.783 -155.653 -306.357 GPRESSURE: 40706000 -136.663 -110.265 -367.775 21.0405 -735.853 -185.613 -360.077 -189.562 -373.316 PRESSAVG: 40706000 7.76026 -48.266 -26.9227 -48.266 1.90976 7.3481 -26.9227 7.3481 36.3408 GPRESSAVG: 40706000 7.2995 -47.7391 -28.2743 -50.6751 0.603088 8.43419 -26.4125 8.69483 34.9302 TIMING: 40706000 CPU: 19594.6, 0.00966591/step Wall: 19594.6, 0.00966591/step, 24.9542 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40706000 1954.9993 10429.5946 6846.6874 78.4582 -81141.0234 403.3941 0.0000 0.0000 24436.2793 -36991.6106 310.5394 -61427.8899 -36818.9390 310.2107 -440.4595 -415.2778 351841.2897 15.3369 14.2776 PRESSURE: 40706500 32.5251 -307.91 50.0426 -307.91 393.837 -192.022 50.0426 -192.022 426.971 GPRESSURE: 40706500 -6.80853 -185.917 -167.021 -295.081 555.177 -227.782 287.388 -134.808 331.732 PRESSAVG: 40706500 -19.6742 -0.549884 -13.3247 -0.549884 28.4334 11.7033 -13.3247 11.7033 4.31831 GPRESSAVG: 40706500 -17.6522 2.36019 -13.7394 -0.0444242 28.6543 12.4713 -13.0441 13.5644 5.13924 TIMING: 40706500 CPU: 19599.4, 0.00959226/step Wall: 19599.4, 0.00959226/step, 24.7627 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40706500 1905.1301 10426.1317 6885.5806 99.9690 -81321.1804 696.5027 0.0000 0.0000 24509.1248 -36798.7415 311.4651 -61307.8663 -36617.8100 310.8440 284.4441 293.3667 352423.6260 4.3592 5.3804 LDB: ============= START OF LOAD BALANCING ============== 19601.6 LDB: ============== END OF LOAD BALANCING =============== 19601.6 LDB: =============== DONE WITH MIGRATION ================ 19601.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19602 LDB: Largest compute 2466 load 0.043597 is 13.3% of average load 0.328312 LDB: Average compute 0.012414 is 3.8% of average load 0.328312 LDB: TIME 19602 LOAD: AVG 0.328312 MAX 0.349982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19602 LOAD: AVG 0.328312 MAX 0.349982 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19602 LOAD: AVG 0.328312 MAX 0.347346 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19602 LDB: =============== DONE WITH MIGRATION ================ 19602 Info: useSync: 1 useProxySync: 0 PRESSURE: 40707000 548.399 102.512 306.093 102.512 -35.6132 187.92 306.093 187.92 746.751 GPRESSURE: 40707000 549.015 42.9598 378.151 104.91 23.3562 242.854 205.134 235.499 831.046 PRESSAVG: 40707000 17.7852 -18.7129 60.1155 -18.7129 -31.2803 26.5836 60.1155 26.5836 10.5603 GPRESSAVG: 40707000 17.138 -19.658 61.0788 -18.4304 -30.3189 27.0987 60.3919 24.3267 10.2372 TIMING: 40707000 CPU: 19604.3, 0.00970133/step Wall: 19604.3, 0.00970133/step, 25.0429 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40707000 1822.8582 10445.2382 6899.5328 92.6398 -81720.6333 957.7728 0.0000 0.0000 24397.8462 -37104.7451 310.0510 -61502.5913 -36915.8193 310.4901 419.8456 467.8056 351578.8863 -0.9783 -0.9812 PRESSURE: 40707500 194.667 -170.13 -67.9668 -170.13 149.157 -118.918 -67.9668 -118.918 85.2709 GPRESSURE: 40707500 94.8739 -224.257 -84.2753 -121.029 207.411 -163.955 -135.823 55.102 190.286 PRESSAVG: 40707500 -5.9603 -38.9135 33.1553 -38.9135 -30.5733 0.13618 33.1553 0.13618 27.8478 GPRESSAVG: 40707500 -5.73785 -38.013 32.7488 -38.5444 -31.7047 -0.00602585 32.4171 1.35566 28.2011 TIMING: 40707500 CPU: 19609.1, 0.00961415/step Wall: 19609.1, 0.00961415/step, 24.8165 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40707500 2012.8776 10341.1934 6863.2790 98.3343 -81480.8404 709.4527 0.0000 0.0000 24667.6535 -36788.0498 313.4798 -61455.7033 -36613.3562 309.8675 143.0317 164.1902 350418.2624 -2.8953 -3.0805 PRESSURE: 40708000 -102.289 -47.4175 59.0377 -47.4175 -49.5222 -367.954 59.0377 -367.954 -269.64 GPRESSURE: 40708000 -111.921 -99.1689 18.2708 -303.075 82.6998 -412.897 273.172 -372.431 -293.9 PRESSAVG: 40708000 54.3495 28.1862 38.3752 28.1862 -28.2944 4.49172 38.3752 4.49172 -10.079 GPRESSAVG: 40708000 52.9138 26.2256 36.9212 28.3499 -27.1882 4.54784 42.6596 4.18373 -9.72734 TIMING: 40708000 CPU: 19613.8, 0.00951935/step Wall: 19613.8, 0.00951935/step, 24.5705 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40708000 1953.5730 10404.9133 6827.0028 79.1511 -81724.8965 846.1438 0.0000 0.0000 24376.0872 -37238.0252 309.7745 -61614.1125 -37050.6178 310.8010 -140.4838 -107.7070 349983.7939 5.3254 5.3328 LDB: ============= START OF LOAD BALANCING ============== 19617 LDB: ============== END OF LOAD BALANCING =============== 19617 LDB: =============== DONE WITH MIGRATION ================ 19617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19617.4 LDB: Largest compute 2561 load 0.043198 is 13.1% of average load 0.329257 LDB: Average compute 0.012434 is 3.8% of average load 0.329257 LDB: TIME 19617.4 LOAD: AVG 0.329257 MAX 0.349025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19617.4 LOAD: AVG 0.329257 MAX 0.349025 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19617.4 LOAD: AVG 0.329257 MAX 0.348571 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19617.4 LDB: =============== DONE WITH MIGRATION ================ 19617.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40708500 406.414 -8.62664 -40.4609 -8.62664 144.963 154.909 -40.4609 154.909 12.5774 GPRESSURE: 40708500 481.734 -19.9447 -113.509 -91.3923 13.0192 159.018 -55.3409 126.675 115.025 PRESSAVG: 40708500 -12.0201 -22.4986 -49.3503 -22.4986 6.93016 -16.0466 -49.3503 -16.0466 26.1767 GPRESSAVG: 40708500 -12.6415 -22.1622 -48.8369 -21.8259 7.40579 -15.3202 -50.7631 -15.6933 27.6316 TIMING: 40708500 CPU: 19618.6, 0.00959924/step Wall: 19618.6, 0.00959924/step, 24.7754 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40708500 1875.7607 10467.9782 6929.0853 84.1219 -81822.0450 811.0296 0.0000 0.0000 24121.1572 -37532.9121 306.5348 -61654.0693 -37363.1982 309.2573 187.9848 203.2595 349400.9218 7.0289 7.4653 PRESSURE: 40709000 -178.71 -272.232 236.74 -272.232 -75.1203 58.0833 236.74 58.0833 653.16 GPRESSURE: 40709000 -74.0283 -316.359 399.114 -260.708 -119.59 23.0381 213.52 -45.4485 593.041 PRESSAVG: 40709000 43.3039 -29.4303 31.7339 -29.4303 -63.0453 39.2948 31.7339 39.2948 13.2173 GPRESSAVG: 40709000 42.4542 -30.4748 32.8632 -28.5396 -65.0021 38.5902 31.8826 38.928 12.9778 TIMING: 40709000 CPU: 19623.4, 0.00959164/step Wall: 19623.4, 0.00959164/step, 24.7544 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40709000 1933.0974 10448.3282 6888.1072 97.7642 -81416.1630 519.5389 0.0000 0.0000 24438.6845 -37090.6426 310.5700 -61529.3272 -36903.3560 309.4680 133.1098 133.1406 351881.2438 -2.1747 -3.1900 PRESSURE: 40709500 25.5795 -379.145 217.523 -379.145 -597.658 -125.58 217.523 -125.58 117.405 GPRESSURE: 40709500 -32.4157 -320.072 227.037 -276.324 -406.019 -213.24 342.591 117.248 9.63559 PRESSAVG: 40709500 29.4507 6.55865 5.24017 6.55865 -52.3739 9.99512 5.24017 9.99512 -11.4849 GPRESSAVG: 40709500 29.3069 8.61905 5.45934 4.41542 -50.3813 8.70311 5.24826 10.4232 -13.117 TIMING: 40709500 CPU: 19628.2, 0.00960225/step Wall: 19628.2, 0.00960225/step, 24.7805 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40709500 2004.9297 10428.3515 6931.0031 89.2188 -81437.2377 704.3885 0.0000 0.0000 24698.6978 -36580.6483 313.8743 -61279.3461 -36402.3129 310.6684 -151.5578 -142.9329 351844.8489 -11.4694 -11.3971 LDB: ============= START OF LOAD BALANCING ============== 19632.4 LDB: ============== END OF LOAD BALANCING =============== 19632.4 LDB: =============== DONE WITH MIGRATION ================ 19632.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19632.7 LDB: Largest compute 2465 load 0.041718 is 12.6% of average load 0.331244 LDB: Average compute 0.012434 is 3.8% of average load 0.331244 LDB: TIME 19632.8 LOAD: AVG 0.331244 MAX 0.35662 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19632.8 LOAD: AVG 0.331244 MAX 0.35662 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19632.8 LOAD: AVG 0.331244 MAX 0.350523 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19632.8 LDB: =============== DONE WITH MIGRATION ================ 19632.8 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 684.732 416.714 160.763 416.714 209.909 -548.022 160.763 -548.022 575.981 GPRESSURE: 40710000 613.792 284.257 133.087 159.281 275.916 -594.222 167.369 -585.384 586.428 PRESSAVG: 40710000 -2.48328 -8.22262 45.3028 -8.22262 12.1634 -52.0415 45.3028 -52.0415 48.4798 GPRESSAVG: 40710000 -1.24883 -8.54426 44.8266 -8.43371 11.6879 -53.8356 43.5622 -51.3145 47.7287 TIMING: 40710000 CPU: 19633.1, 0.00972795/step Wall: 19633.1, 0.00972795/step, 25.1035 hours remaining, 3908.511719 MB of memory 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 1907.1627 10422.8426 6858.2363 97.5089 -81494.0667 957.6020 0.0000 0.0000 24490.1672 -36760.5470 311.2242 -61250.7143 -36601.7828 311.9828 490.2076 492.0453 350395.6661 19.3867 19.3893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40710000 PRESSURE: 40710500 -173.633 6.93274 73.95 6.93274 138.194 259.292 73.95 259.292 -336.57 GPRESSURE: 40710500 -82.8882 -68.5871 -72.6099 20.1693 -16.9997 311.95 52.4137 104.951 -222.347 PRESSAVG: 40710500 64.3241 -41.1075 33.3671 -41.1075 20.576 16.7764 33.3671 16.7764 0.1079 GPRESSAVG: 40710500 65.1194 -40.6749 33.9496 -40.8152 19.7807 18.8799 33.6624 14.9891 -0.80827 TIMING: 40710500 CPU: 19637.9, 0.00959456/step Wall: 19637.9, 0.00959456/step, 24.758 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40710500 1913.3407 10506.5557 6897.1799 103.0514 -81262.6555 630.3855 0.0000 0.0000 24557.7954 -36654.3469 312.0837 -61212.1422 -36470.1622 311.3455 -124.0028 -107.4117 353147.5464 28.3360 28.0306 PRESSURE: 40711000 408.449 313.13 -23.2711 313.13 -73.2454 176.249 -23.2711 176.249 528.326 GPRESSURE: 40711000 289.426 163.677 -36.1636 393.27 91.4375 246.139 -40.5277 83.19 571.586 PRESSAVG: 40711000 24.0996 -28.8489 9.61747 -28.8489 -15.085 8.67225 9.61747 8.67225 9.87497 GPRESSAVG: 40711000 24.465 -27.829 11.8222 -29.381 -14.4034 8.51354 8.95471 6.86762 11.7199 TIMING: 40711000 CPU: 19642.7, 0.00966109/step Wall: 19642.7, 0.00966109/step, 24.9283 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40711000 1824.4138 10319.6845 6926.5396 97.1170 -81194.0618 554.0324 0.0000 0.0000 24497.4194 -36974.8552 311.3164 -61472.2746 -36791.2992 310.6101 287.8430 317.4832 349473.6820 6.2965 7.2605 LDB: ============= START OF LOAD BALANCING ============== 19647.8 LDB: ============== END OF LOAD BALANCING =============== 19647.8 LDB: =============== DONE WITH MIGRATION ================ 19647.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19648.2 LDB: Largest compute 78 load 0.043826 is 13.4% of average load 0.327884 LDB: Average compute 0.012407 is 3.8% of average load 0.327884 LDB: TIME 19648.2 LOAD: AVG 0.327884 MAX 0.348881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19648.2 LOAD: AVG 0.327884 MAX 0.348881 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19648.2 LOAD: AVG 0.327884 MAX 0.347175 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19648.2 LDB: =============== DONE WITH MIGRATION ================ 19648.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40711500 -113.511 -10.9111 184.854 -10.9111 -689.282 105.588 184.854 105.588 -798.18 GPRESSURE: 40711500 -70.229 77.1237 158.051 48.4158 -770.611 183.681 337.436 146.39 -786.174 PRESSAVG: 40711500 18.3797 -18.3831 -5.40708 -18.3831 -85.5574 -7.17067 -5.40708 -7.17067 -1.21842 GPRESSAVG: 40711500 19.1527 -16.4566 -6.72353 -19.2919 -87.3377 -7.12253 -4.64198 -4.95706 -2.02338 TIMING: 40711500 CPU: 19647.6, 0.00962656/step Wall: 19647.6, 0.00962656/step, 24.8379 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40711500 1905.0418 10457.6503 6953.5287 98.0447 -81193.3543 405.1682 0.0000 0.0000 24472.2329 -36901.6877 310.9963 -61373.9206 -36724.2641 310.0456 -533.6578 -542.3380 351024.3275 -22.7987 -23.4028 PRESSURE: 40712000 -145.183 -229.406 -265.31 -229.406 -312.383 -278.379 -265.31 -278.379 280.28 GPRESSURE: 40712000 -142.672 -298.086 -200.455 -383.98 -130.156 -241.03 -412.197 -341.061 188.287 PRESSAVG: 40712000 56.9423 -14.7885 -55.2919 -14.7885 -28.3608 -41.4896 -55.2919 -41.4896 -5.68768 GPRESSAVG: 40712000 55.8015 -15.8402 -55.6713 -13.5705 -26.9552 -41.7771 -51.5033 -44.8434 -6.50558 TIMING: 40712000 CPU: 19652.4, 0.00964254/step Wall: 19652.4, 0.00964254/step, 24.8778 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40712000 1928.3066 10292.4115 6943.2439 96.9708 -81220.4667 445.5960 0.0000 0.0000 24518.5450 -36995.3928 311.5849 -61513.9379 -36816.1930 311.0827 -59.0952 -28.1804 351132.5105 7.6313 7.4469 PRESSURE: 40712500 35.838 273.868 163.972 273.868 -10.5347 77.7851 163.972 77.7851 -178.506 GPRESSURE: 40712500 80.8339 392.31 203.464 329.824 56.7064 -52.0263 163.682 117.633 -189.047 PRESSAVG: 40712500 38.6561 -37.6761 21.788 -37.6761 -11.0554 -50.3221 21.788 -50.3221 -6.64194 GPRESSAVG: 40712500 38.6779 -35.8365 20.956 -37.5897 -12.1771 -50.2778 21.3836 -49.511 -7.68583 TIMING: 40712500 CPU: 19657.2, 0.00957664/step Wall: 19657.2, 0.00957664/step, 24.7064 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40712500 1881.7407 10533.0953 6890.3547 98.1482 -81557.9143 667.2980 0.0000 0.0000 24338.9134 -37148.3640 309.3021 -61487.2774 -36978.0249 310.1895 -51.0677 -17.1690 350545.6619 6.9863 6.2717 LDB: ============= START OF LOAD BALANCING ============== 19663.2 LDB: ============== END OF LOAD BALANCING =============== 19663.2 LDB: =============== DONE WITH MIGRATION ================ 19663.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19663.6 LDB: Largest compute 2561 load 0.044363 is 13.4% of average load 0.329910 LDB: Average compute 0.012450 is 3.8% of average load 0.329910 LDB: TIME 19663.6 LOAD: AVG 0.32991 MAX 0.355856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19663.6 LOAD: AVG 0.32991 MAX 0.355856 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19663.6 LOAD: AVG 0.32991 MAX 0.349085 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19663.6 LDB: =============== DONE WITH MIGRATION ================ 19663.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40713000 185.26 -19.5302 475.544 -19.5302 365.793 -15.7851 475.544 -15.7851 43.4075 GPRESSURE: 40713000 206.671 64.0244 319.599 -121.936 353.105 -17.5862 455.58 59.5173 100.171 PRESSAVG: 40713000 -33.3536 -31.9609 57.6383 -31.9609 3.84144 -25.7565 57.6383 -25.7565 0.0941938 GPRESSAVG: 40713000 -32.9426 -29.8133 59.7302 -30.6222 4.69848 -27.7172 55.4349 -24.2953 -1.77827 TIMING: 40713000 CPU: 19662, 0.00961345/step Wall: 19662, 0.00961345/step, 24.8 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40713000 1861.2972 10443.0691 6860.7675 92.5782 -81406.3812 532.7128 0.0000 0.0000 24435.4066 -37180.5497 310.5283 -61615.9562 -36991.8111 309.2607 198.1535 219.9820 349740.3839 -9.8060 -10.0075 PRESSURE: 40713500 -8.49379 4.92351 116.907 4.92351 555.833 83.1887 116.907 83.1887 -199.427 GPRESSURE: 40713500 -180.106 -15.7499 179.994 104.563 562.816 201.18 -70.8336 -13.2013 40.3211 PRESSAVG: 40713500 -83.2311 19.4398 23.5458 19.4398 71.0096 11.468 23.5458 11.468 -8.8868 GPRESSAVG: 40713500 -85.6404 19.1952 23.2275 21.0342 72.738 12.6124 26.0743 10.9467 -7.03545 TIMING: 40713500 CPU: 19666.8, 0.00966041/step Wall: 19666.8, 0.00966041/step, 24.9198 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40713500 1886.9455 10542.6856 6900.6786 78.1086 -81620.1976 602.3892 0.0000 0.0000 24446.9556 -37162.4345 310.6751 -61609.3901 -36993.2075 309.8732 115.9709 141.0103 349645.1413 -7.0361 -6.6460 PRESSURE: 40714000 -253.413 -66.5666 -106.935 -66.5666 -172.08 -117.594 -106.935 -117.594 402.995 GPRESSURE: 40714000 -209.841 -95.5738 -30.6149 -161.728 -88.0297 -179.267 -246.701 -170.324 324.134 PRESSAVG: 40714000 5.59454 4.86888 -7.46527 4.86888 -10.7489 58.9293 -7.46527 58.9293 13.9722 GPRESSAVG: 40714000 5.5094 5.3485 -6.5106 4.4693 -9.91608 57.4157 -6.22302 58.7522 13.1412 TIMING: 40714000 CPU: 19671.6, 0.00969067/step Wall: 19671.6, 0.00969067/step, 24.9965 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40714000 1995.7299 10306.9232 6923.2355 81.6312 -81167.4754 442.7388 0.0000 0.0000 24372.4031 -37044.8139 309.7277 -61417.2170 -36859.9412 309.3043 -7.4995 8.7546 349835.3153 2.9393 2.9115 PRESSURE: 40714500 -240.186 295.707 -66.1983 295.707 -817.992 104.107 -66.1983 104.107 425.974 GPRESSURE: 40714500 -297.558 187.854 -65.776 319.68 -687.628 -59.7178 47.5284 189.246 418.443 PRESSAVG: 40714500 -7.49997 3.01892 18.3686 3.01892 33.0483 18.4723 18.3686 18.4723 20.5074 GPRESSAVG: 40714500 -6.9908 3.76928 16.9146 1.67578 32.716 18.289 17.4825 15.2413 20.6736 TIMING: 40714500 CPU: 19676.5, 0.0096657/step Wall: 19676.5, 0.0096657/step, 24.9308 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40714500 1907.3174 10399.0798 6886.5883 87.5443 -81010.2555 346.0186 0.0000 0.0000 24536.3245 -36847.3827 311.8108 -61383.7072 -36667.6073 310.4054 -210.7346 -188.9142 351118.6837 15.3519 15.4663 LDB: ============= START OF LOAD BALANCING ============== 19678.7 LDB: ============== END OF LOAD BALANCING =============== 19678.7 LDB: =============== DONE WITH MIGRATION ================ 19678.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19679.1 LDB: Largest compute 2570 load 0.042454 is 12.9% of average load 0.329817 LDB: Average compute 0.012442 is 3.8% of average load 0.329817 LDB: TIME 19679.1 LOAD: AVG 0.329817 MAX 0.354189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19679.1 LOAD: AVG 0.329817 MAX 0.354189 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19679.1 LOAD: AVG 0.329817 MAX 0.348996 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19679.1 LDB: =============== DONE WITH MIGRATION ================ 19679.1 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 -46.1479 -365.978 350.897 -365.978 160.056 160.442 350.897 160.442 409.84 GPRESSURE: 40715000 60.8122 -301.399 128.173 -135.018 204.549 297.254 325.629 218.548 274.412 PRESSAVG: 40715000 -11.7812 -55.2013 16.295 -55.2013 -21.6383 24.6505 16.295 24.6505 -0.428635 GPRESSAVG: 40715000 -13.1795 -56.0282 15.919 -55.2671 -21.7621 25.6028 14.164 27.1398 0.532926 TIMING: 40715000 CPU: 19681.4, 0.00979832/step Wall: 19681.4, 0.00979832/step, 25.2715 hours remaining, 3908.511719 MB of memory 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 1902.6264 10439.2152 6948.8923 101.6334 -81695.8634 819.6688 0.0000 0.0000 24412.1120 -37071.7153 310.2323 -61483.8273 -36891.8250 310.7509 174.5827 179.9243 350040.6468 -11.2827 -11.4696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40715000 PRESSURE: 40715500 -93.8278 162.507 57.5599 162.507 -57.7646 -84.5961 57.5599 -84.5961 -228.551 GPRESSURE: 40715500 -21.5137 50.3902 -57.8556 158.025 -38.894 -27.8556 -39.4376 -146.414 -220.786 PRESSAVG: 40715500 -29.0591 13.2632 -7.37066 13.2632 36.1329 -23.8023 -7.37066 -23.8023 48.6656 GPRESSAVG: 40715500 -28.1189 13.5476 -7.50831 12.8529 37.1615 -27.3844 -6.29272 -23.1763 47.5103 TIMING: 40715500 CPU: 19686.2, 0.00958801/step Wall: 19686.2, 0.009588/step, 24.7277 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40715500 1884.7388 10314.6053 6897.3723 100.6813 -81359.7603 606.9627 0.0000 0.0000 24400.2089 -37155.1909 310.0810 -61555.3999 -36970.3607 310.1542 -126.7145 -93.7311 350845.4298 18.5798 18.8510 PRESSURE: 40716000 141.475 -82.4822 288.361 -82.4822 91.2322 59.397 288.361 59.397 -136.37 GPRESSURE: 40716000 47.5969 -70.8626 124.144 -137.384 305.934 -104.906 413.397 -72.4363 -172.425 PRESSAVG: 40716000 -9.08998 -68.6867 -21.0089 -68.6867 -5.08127 36.4816 -21.0089 36.4816 16.5324 GPRESSAVG: 40716000 -10.325 -68.8993 -21.412 -67.7143 -6.03454 37.0433 -20.585 37.9509 16.3672 TIMING: 40716000 CPU: 19691, 0.00960412/step Wall: 19691, 0.00960413/step, 24.768 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40716000 1916.8973 10476.7353 6904.3019 86.5477 -81416.9797 798.0093 0.0000 0.0000 24461.3386 -36773.1495 310.8579 -61234.4881 -36605.8515 311.1883 32.1124 60.3686 349994.3616 0.7870 0.0025 LDB: ============= START OF LOAD BALANCING ============== 19694.1 LDB: ============== END OF LOAD BALANCING =============== 19694.1 LDB: =============== DONE WITH MIGRATION ================ 19694.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19694.5 LDB: Largest compute 2561 load 0.045606 is 13.8% of average load 0.329907 LDB: Average compute 0.012428 is 3.8% of average load 0.329907 LDB: TIME 19694.5 LOAD: AVG 0.329907 MAX 0.355824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19694.5 LOAD: AVG 0.329907 MAX 0.355824 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19694.5 LOAD: AVG 0.329907 MAX 0.348298 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19694.5 LDB: =============== DONE WITH MIGRATION ================ 19694.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40716500 -215.862 6.12335 -90.442 6.12335 -22.8698 309.08 -90.442 309.08 -265.37 GPRESSURE: 40716500 -262.539 119.625 -225.454 43.5928 -125.8 256.033 53.7953 377.887 -29.5851 PRESSAVG: 40716500 -61.0751 -37.2105 33.0018 -37.2105 43.4876 103.153 33.0018 103.153 9.45192 GPRESSAVG: 40716500 -58.956 -37.3935 33.1086 -38.2931 42.1035 102.292 32.4587 103.037 9.42322 TIMING: 40716500 CPU: 19695.8, 0.00963008/step Wall: 19695.8, 0.00963008/step, 24.8336 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40716500 1950.0917 10453.8477 6936.9242 92.3174 -81448.7900 519.9312 0.0000 0.0000 24429.1633 -37066.5146 310.4490 -61495.6779 -36896.1234 310.7867 -168.0342 -139.3077 349045.5757 -2.7119 -2.4764 PRESSURE: 40717000 -19.6675 273.313 125.344 273.313 -62.8309 49.8398 125.344 49.8398 423.979 GPRESSURE: 40717000 33.0395 239.051 -56.1674 212.102 -98.7795 44.0128 194.684 114.228 448.689 PRESSAVG: 40717000 -8.31693 -10.6409 85.6791 -10.6409 32.1908 91.9871 85.6791 91.9871 -0.879666 GPRESSAVG: 40717000 -7.51838 -10.9077 84.9955 -10.6012 33.3257 91.5794 85.8629 92.4374 -1.36879 TIMING: 40717000 CPU: 19700.6, 0.00964659/step Wall: 19700.6, 0.00964659/step, 24.8748 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40717000 1864.2705 10479.1003 6915.0098 89.1731 -81510.5266 694.1300 0.0000 0.0000 24465.0830 -37003.7599 310.9055 -61468.8429 -36813.2161 311.0330 113.8269 127.6496 350001.5608 7.6647 8.1462 PRESSURE: 40717500 671.722 -279.683 -75.7868 -279.683 582.933 -192.408 -75.7868 -192.408 -330.29 GPRESSURE: 40717500 691.566 -157.473 -52.9479 -302.762 577.559 -88.6097 -190.594 -17.9312 -252.401 PRESSAVG: 40717500 -39.5772 -3.66364 -7.94832 -3.66364 35.4021 30.9203 -7.94832 30.9203 38.8167 GPRESSAVG: 40717500 -38.8804 -3.07039 -7.65574 -2.09225 37.842 30.2916 -7.8469 31.4614 37.6644 TIMING: 40717500 CPU: 19705.4, 0.0096518/step Wall: 19705.4, 0.0096518/step, 24.8869 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40717500 1950.4053 10540.0508 6891.4951 91.8510 -81558.4667 678.5988 0.0000 0.0000 24160.2444 -37245.8213 307.0315 -61406.0657 -37072.2804 309.8290 308.1218 338.9080 349006.6505 11.5472 12.2087 LDB: ============= START OF LOAD BALANCING ============== 19709.5 LDB: ============== END OF LOAD BALANCING =============== 19709.5 LDB: =============== DONE WITH MIGRATION ================ 19709.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19709.9 LDB: Largest compute 77 load 0.044824 is 13.5% of average load 0.331914 LDB: Average compute 0.012488 is 3.8% of average load 0.331914 LDB: TIME 19709.9 LOAD: AVG 0.331914 MAX 0.358166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19709.9 LOAD: AVG 0.331914 MAX 0.358166 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19709.9 LOAD: AVG 0.331914 MAX 0.351521 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19710 LDB: =============== DONE WITH MIGRATION ================ 19710 Info: useSync: 1 useProxySync: 0 PRESSURE: 40718000 -290.516 16.841 292.989 16.841 -107.773 193.081 292.989 193.081 -266.75 GPRESSURE: 40718000 -218.565 220.361 382.544 8.64324 -72.0581 250.625 68.2691 51.5598 -345.972 PRESSAVG: 40718000 -78.7897 -53.2735 35.3878 -53.2735 61.9743 -25.7835 35.3878 -25.7835 -19.0373 GPRESSAVG: 40718000 -78.5636 -53.0213 35.1317 -52.8598 63.0199 -26.541 36.343 -25.8171 -18.2251 TIMING: 40718000 CPU: 19710.2, 0.00962542/step Wall: 19710.2, 0.00962542/step, 24.8175 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40718000 1955.8974 10367.5582 6906.9975 90.3231 -81460.0696 631.0070 0.0000 0.0000 24406.3532 -37101.9333 310.1591 -61508.2864 -36914.7113 308.9934 -221.6796 -212.1983 351145.2024 -11.9509 -11.2563 PRESSURE: 40718500 273.645 -32.547 -99.5653 -32.547 122.414 32.9648 -99.5653 32.9648 513.426 GPRESSURE: 40718500 376.845 -51.9539 -85.1345 -37.4012 67.0897 -105.445 -227.502 73.0627 558.612 PRESSAVG: 40718500 -1.99292 -72.0012 17.9532 -72.0012 -5.65934 28.9537 17.9532 28.9537 42.6729 GPRESSAVG: 40718500 -1.43644 -72.4352 17.0596 -72.7101 -4.89915 27.8105 18.1998 31.3304 41.6192 TIMING: 40718500 CPU: 19715, 0.00956423/step Wall: 19715, 0.00956423/step, 24.6585 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40718500 1885.1078 10514.1141 6878.7253 100.1161 -81415.3049 580.3173 0.0000 0.0000 24369.6608 -37087.2635 309.6928 -61456.9243 -36922.9263 310.3437 303.1616 334.1821 351212.3117 11.6735 11.7612 PRESSURE: 40719000 400.197 273.346 335.596 273.346 632.715 -184.073 335.596 -184.073 39.6557 GPRESSURE: 40719000 630.166 57.726 269.926 169.213 611.499 -230.611 327.641 -218.332 -92.2439 PRESSAVG: 40719000 110.012 -18.9772 -4.38708 -18.9772 -64.8301 30.0405 -4.38708 30.0405 19.6707 GPRESSAVG: 40719000 109.601 -17.2907 -6.21492 -20.4416 -65.3341 32.6313 -4.75039 30.8201 20.9963 TIMING: 40719000 CPU: 19719.8, 0.00956817/step Wall: 19719.8, 0.00956817/step, 24.6673 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40719000 1868.7341 10293.1137 6896.2209 84.1337 -81680.2963 838.0115 0.0000 0.0000 24257.3341 -37442.7483 308.2654 -61700.0824 -37269.4488 308.2803 357.5225 383.1403 349566.4335 21.6175 21.7545 LDB: ============= START OF LOAD BALANCING ============== 19724.9 LDB: ============== END OF LOAD BALANCING =============== 19724.9 LDB: =============== DONE WITH MIGRATION ================ 19724.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19725.3 LDB: Largest compute 78 load 0.046195 is 14.0% of average load 0.329522 LDB: Average compute 0.012464 is 3.8% of average load 0.329522 LDB: TIME 19725.3 LOAD: AVG 0.329522 MAX 0.354634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19725.3 LOAD: AVG 0.329522 MAX 0.354634 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19725.3 LOAD: AVG 0.329522 MAX 0.348636 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19725.3 LDB: =============== DONE WITH MIGRATION ================ 19725.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40719500 -900.891 -77.5354 -98.1186 -77.5354 -333.967 8.91565 -98.1186 8.91565 151.15 GPRESSURE: 40719500 -774.316 -133.719 95.6287 -35.867 -396.634 -128.902 -398.531 -61.5219 123.712 PRESSAVG: 40719500 71.1827 -67.3362 -58.0498 -67.3362 -56.6545 4.79299 -58.0498 4.79299 11.7307 GPRESSAVG: 40719500 70.895 -67.1173 -56.2886 -64.59 -55.9942 3.46834 -58.1089 5.65926 12.842 TIMING: 40719500 CPU: 19724.6, 0.00966893/step Wall: 19724.6, 0.00966893/step, 24.9257 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40719500 1905.6491 10323.5183 6895.3030 92.4967 -81434.3444 646.2769 0.0000 0.0000 24542.8418 -37028.2587 311.8936 -61571.1004 -36854.6178 309.4103 -361.2360 -349.0791 352197.1367 8.7530 9.2476 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 -287.317 -10.3983 -111.016 -10.3983 35.4164 -252.15 -111.016 -252.15 280.042 GPRESSURE: 40720000 -224.535 119.481 -49.9252 -17.9242 38.7307 -211.666 -90.6058 -515.869 239.982 PRESSAVG: 40720000 11.1542 -30.4856 -23.1863 -30.4856 -2.49888 -10.2768 -23.1863 -10.2768 -17.0481 GPRESSAVG: 40720000 10.4135 -29.3371 -21.4939 -31.3902 0.2525 -9.15832 -23.0315 -10.428 -17.2826 TIMING: 40720000 CPU: 19729.5, 0.00979334/step Wall: 19729.5, 0.00979334/step, 25.245 hours remaining, 3908.511719 MB of memory 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 1920.4661 10411.0366 6876.5206 89.5966 -81206.2146 570.7971 0.0000 0.0000 24384.9035 -36952.8940 309.8865 -61337.7976 -36780.1584 309.9283 9.3805 18.0594 350492.9047 -2.7976 -2.2056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40720000 PRESSURE: 40720500 -268.145 90.0744 -279.267 90.0744 -493.716 -227.721 -279.267 -227.721 -428.614 GPRESSURE: 40720500 -399.291 -6.25967 -159.53 -21.1811 -327.063 -130.857 -486.245 15.5069 -399.854 PRESSAVG: 40720500 -47.3371 21.7464 -11.5167 21.7464 -13.3278 -10.3763 -11.5167 -10.3763 -6.87776 GPRESSAVG: 40720500 -47.8597 21.3829 -12.4733 22.3781 -13.0327 -12.0862 -11.1858 -9.53613 -6.62324 TIMING: 40720500 CPU: 19734.4, 0.00973796/step Wall: 19734.4, 0.00973796/step, 25.1009 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40720500 1919.2478 10393.9839 6850.6450 74.7385 -81512.4847 534.2289 0.0000 0.0000 24449.5252 -37290.1155 310.7077 -61739.6407 -37106.0040 309.6354 -396.8251 -375.4029 350120.7720 -22.5142 -22.5052 LDB: ============= START OF LOAD BALANCING ============== 19740.5 LDB: ============== END OF LOAD BALANCING =============== 19740.5 LDB: =============== DONE WITH MIGRATION ================ 19740.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19740.9 LDB: Largest compute 78 load 0.045480 is 13.9% of average load 0.327916 LDB: Average compute 0.012444 is 3.8% of average load 0.327916 LDB: TIME 19740.9 LOAD: AVG 0.327916 MAX 0.355815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19740.9 LOAD: AVG 0.327916 MAX 0.355815 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19740.9 LOAD: AVG 0.327916 MAX 0.346222 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19740.9 LDB: =============== DONE WITH MIGRATION ================ 19740.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40721000 -334.951 104.501 104.941 104.501 533.941 47.754 104.941 47.754 -33.1515 GPRESSURE: 40721000 -259.464 41.7238 65.326 73.0352 481.705 232.743 257.038 86.8561 -11.5931 PRESSAVG: 40721000 22.7076 -40.2471 -97.8655 -40.2471 -19.8874 33.793 -97.8655 33.793 20.2358 GPRESSAVG: 40721000 21.648 -39.5995 -95.9752 -41.1839 -20.8461 34.1512 -97.2269 32.4934 21.702 TIMING: 40721000 CPU: 19739.3, 0.00977195/step Wall: 19739.3, 0.00977195/step, 25.1872 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40721000 1901.5830 10405.3333 6888.9647 83.3029 -81456.2925 633.0273 0.0000 0.0000 24239.6354 -37304.4460 308.0404 -61544.0814 -37121.2491 308.6097 55.2794 70.2162 351223.2270 7.6853 7.5013 PRESSURE: 40721500 76.4982 34.6192 -138.915 34.6192 -442.156 -196.218 -138.915 -196.218 -409.26 GPRESSURE: 40721500 -4.4738 -82.5511 34.7636 41.8985 -335.23 -308.368 -359.467 -262.764 -345.457 PRESSAVG: 40721500 17.0266 -11.8784 -74.7452 -11.8784 -5.54717 -16.7709 -74.7452 -16.7709 -15.2081 GPRESSAVG: 40721500 18.3494 -10.5176 -74.6931 -10.6186 -6.03081 -16.532 -74.0252 -17.5617 -16.8339 TIMING: 40721500 CPU: 19744.1, 0.00960824/step Wall: 19744.1, 0.00960824/step, 24.7639 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40721500 1920.2135 10485.8777 6869.4441 111.5301 -81127.8518 517.9873 0.0000 0.0000 24401.9507 -36820.8485 310.1032 -61222.7991 -36645.2594 309.2480 -258.3056 -228.3872 351263.8079 -1.2429 -1.5051 PRESSURE: 40722000 30.4961 -199.639 179.686 -199.639 -83.2113 460.019 179.686 460.019 -158.521 GPRESSURE: 40722000 31.8003 -131.323 202.275 47.8511 -62.1035 386.519 64.3206 289.776 -131.203 PRESSAVG: 40722000 53.5555 -19.7342 -19.3404 -19.7342 -66.9086 65.7059 -19.3404 65.7059 7.56017 GPRESSAVG: 40722000 53.2089 -18.4683 -20.5837 -21.0285 -67.1936 66.4181 -18.9127 65.075 6.59012 TIMING: 40722000 CPU: 19748.9, 0.00965155/step Wall: 19748.9, 0.00965155/step, 24.8742 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40722000 1860.6177 10375.7828 6917.9178 91.1903 -81342.9162 617.1309 0.0000 0.0000 24613.7439 -36866.5327 312.7947 -61480.2767 -36683.7903 311.5397 -70.4121 -53.8355 350842.6426 -1.9310 -2.4649 PRESSURE: 40722500 -157.366 -26.3874 165.638 -26.3874 112.539 382.915 165.638 382.915 -174.403 GPRESSURE: 40722500 0.279791 -109.418 135.798 48.8755 -129.471 432.368 198.259 383.18 -71.1438 PRESSAVG: 40722500 -35.4608 58.645 22.3479 58.645 -8.69342 76.9262 22.3479 76.9262 -8.97732 GPRESSAVG: 40722500 -37.1131 56.3679 21.6989 58.582 -9.51412 76.4904 22.3453 76.0141 -9.96367 TIMING: 40722500 CPU: 19753.8, 0.00968484/step Wall: 19753.8, 0.00968484/step, 24.9586 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40722500 1909.0621 10486.5981 6909.8184 96.5453 -81256.9353 469.8927 0.0000 0.0000 24380.3691 -37004.6495 309.8289 -61385.0186 -36825.4142 311.6639 -73.0766 -66.7784 349906.8909 -17.7105 -18.8636 LDB: ============= START OF LOAD BALANCING ============== 19756 LDB: ============== END OF LOAD BALANCING =============== 19756 LDB: =============== DONE WITH MIGRATION ================ 19756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19756.4 LDB: Largest compute 77 load 0.042885 is 13.0% of average load 0.329758 LDB: Average compute 0.012473 is 3.8% of average load 0.329758 LDB: TIME 19756.4 LOAD: AVG 0.329758 MAX 0.359089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19756.4 LOAD: AVG 0.329758 MAX 0.359089 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19756.4 LOAD: AVG 0.329758 MAX 0.3475 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19756.4 LDB: =============== DONE WITH MIGRATION ================ 19756.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40723000 -204.281 127.31 255.092 127.31 -64.4388 261.016 255.092 261.016 -533.673 GPRESSURE: 40723000 -94.3646 34.5203 284.348 184.47 46.7443 256.483 185.888 201.173 -707.423 PRESSAVG: 40723000 34.5037 7.84524 -20.2975 7.84524 -23.5978 15.9296 -20.2975 15.9296 23.107 GPRESSAVG: 40723000 34.9184 7.21734 -21.9647 7.61418 -20.4798 15.9168 -19.0405 16.5055 20.7911 TIMING: 40723000 CPU: 19758.7, 0.00976796/step Wall: 19758.7, 0.00976796/step, 25.1715 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40723000 1965.2294 10383.0019 6880.2569 94.9784 -81722.4096 696.2634 0.0000 0.0000 24540.8029 -37161.8768 311.8677 -61702.6797 -36980.8103 310.1132 -267.4643 -251.6810 348774.5313 11.3376 11.7433 PRESSURE: 40723500 54.7423 206.38 40.806 206.38 -165.405 -42.4811 40.806 -42.4811 -33.0571 GPRESSURE: 40723500 31.687 246.904 -109.028 31.6456 -154.356 40.8325 102.63 -105.665 37.9166 PRESSAVG: 40723500 34.3852 60.3607 39.3782 60.3607 12.2521 37.0575 39.3782 37.0575 13.3318 GPRESSAVG: 40723500 34.4704 62.0247 41.9688 61.3895 12.7516 38.5031 38.7254 37.7825 14.3136 TIMING: 40723500 CPU: 19763.5, 0.00972787/step Wall: 19763.5, 0.00972787/step, 25.0668 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40723500 1917.9734 10463.8635 6882.0151 92.2441 -81627.7947 699.2940 0.0000 0.0000 24416.0620 -37156.3425 310.2825 -61572.4045 -36979.6516 309.9257 -47.9066 -28.2509 350071.2117 19.9897 20.5118 PRESSURE: 40724000 -323.441 221.514 -333.573 221.514 43.4888 42.3987 -333.573 42.3987 428.658 GPRESSURE: 40724000 -288.075 325.271 -178.754 135.034 -2.74138 35.8343 -211.728 44.7406 495.733 PRESSAVG: 40724000 -26.4154 -45.4649 -28.883 -45.4649 20.0573 -0.969888 -28.883 -0.969888 -14.5702 GPRESSAVG: 40724000 -25.4537 -45.3995 -28.817 -46.135 20.2644 -1.79083 -28.0554 -0.748451 -14.9235 TIMING: 40724000 CPU: 19768.3, 0.00957113/step Wall: 19768.3, 0.00957113/step, 24.6616 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40724000 1944.7425 10354.7537 6901.4432 89.3719 -81717.1277 633.7740 0.0000 0.0000 24391.9653 -37401.0771 309.9763 -61793.0424 -37218.2435 309.7482 49.5686 68.3057 349343.9922 -6.9761 -6.7043 LDB: ============= START OF LOAD BALANCING ============== 19771.4 LDB: ============== END OF LOAD BALANCING =============== 19771.4 LDB: =============== DONE WITH MIGRATION ================ 19771.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19771.8 LDB: Largest compute 2873 load 0.044397 is 13.4% of average load 0.330653 LDB: Average compute 0.012472 is 3.8% of average load 0.330653 LDB: TIME 19771.8 LOAD: AVG 0.330653 MAX 0.358594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19771.8 LOAD: AVG 0.330653 MAX 0.358594 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19771.8 LOAD: AVG 0.330653 MAX 0.350139 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19771.9 LDB: =============== DONE WITH MIGRATION ================ 19771.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40724500 -274.53 78.1806 87.1902 78.1806 -478.816 94.9783 87.1902 94.9783 -708.581 GPRESSURE: 40724500 -239.114 102.301 -17.1045 304.067 -494.885 129.317 91.3125 86.0806 -638.739 PRESSAVG: 40724500 -31.8485 -8.9614 44.7513 -8.9614 12.3032 6.2147 44.7513 6.2147 8.28505 GPRESSAVG: 40724500 -31.3217 -11.066 45.4554 -8.31916 12.9579 5.32175 45.4696 6.80495 7.58869 TIMING: 40724500 CPU: 19773.1, 0.00962824/step Wall: 19773.1, 0.00962824/step, 24.8074 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40724500 1899.6005 10287.8801 6914.4390 85.4027 -81694.4895 564.1376 0.0000 0.0000 24281.2319 -37661.7977 308.5691 -61943.0296 -37480.5225 308.5150 -487.3089 -457.5794 349200.9179 -3.7534 -3.5917 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 55.8769 553.259 151.775 553.259 -139.982 242.974 151.775 242.974 20.4144 GPRESSURE: 40725000 69.5585 474.25 151.175 477.803 -142.668 293.151 290.602 341.395 102.359 PRESSAVG: 40725000 45.5079 57.1017 17.7589 57.1017 -17.5031 -9.89809 17.7589 -9.89809 -5.27363 GPRESSAVG: 40725000 46.2183 58.0729 16.5843 55.8766 -15.8111 -9.08833 17.8335 -10.1476 -5.75699 TIMING: 40725000 CPU: 19778, 0.00970462/step Wall: 19778, 0.00970462/step, 25.0029 hours remaining, 3908.511719 MB of memory 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 1857.4841 10424.3136 6943.1841 95.1748 -81482.9758 619.6816 0.0000 0.0000 24360.7608 -37182.3768 309.5797 -61543.1376 -37008.5911 307.7562 -21.2304 9.7499 350240.2201 7.5770 8.2167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40725000 PRESSURE: 40725500 -15.5431 80.1844 -303.085 80.1844 -131.682 29.734 -303.085 29.734 692.067 GPRESSURE: 40725500 78.4724 104.979 -342.044 207.906 -71.6647 -59.268 -167.758 44.2157 597.018 PRESSAVG: 40725500 -23.8284 42.9576 -38.9682 42.9576 70.9397 23.6365 -38.9682 23.6365 10.35 GPRESSAVG: 40725500 -25.1139 44.3866 -39.5872 42.321 69.4104 23.5756 -39.3662 23.2234 11.0733 TIMING: 40725500 CPU: 19782.8, 0.00965234/step Wall: 19782.8, 0.00965234/step, 24.8669 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40725500 1916.6286 10513.3002 7000.8583 97.4021 -81231.4554 630.4389 0.0000 0.0000 24489.9506 -36582.8768 311.2215 -61072.8275 -36415.6622 310.4556 181.6140 201.2752 350432.7382 19.1538 18.4566 LDB: ============= START OF LOAD BALANCING ============== 19786.9 LDB: ============== END OF LOAD BALANCING =============== 19786.9 LDB: =============== DONE WITH MIGRATION ================ 19786.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19787.3 LDB: Largest compute 2463 load 0.041378 is 12.6% of average load 0.327637 LDB: Average compute 0.012394 is 3.8% of average load 0.327637 LDB: TIME 19787.3 LOAD: AVG 0.327637 MAX 0.352854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19787.3 LOAD: AVG 0.327637 MAX 0.352854 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19787.3 LOAD: AVG 0.327637 MAX 0.346994 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19787.3 LDB: =============== DONE WITH MIGRATION ================ 19787.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40726000 116.547 -138.732 -360.623 -138.732 -206.203 39.5929 -360.623 39.5929 -628.548 GPRESSURE: 40726000 -21.485 -68.3452 -491.402 -164.48 -95.6767 202.898 -125.707 -191.255 -516.625 PRESSAVG: 40726000 15.1553 40.2794 -41.903 40.2794 -13.2483 -13.5268 -41.903 -13.5268 10.8037 GPRESSAVG: 40726000 15.0879 39.1329 -42.1213 41.7924 -12.1601 -14.1643 -42.3358 -13.7154 11.4515 TIMING: 40726000 CPU: 19787.6, 0.00962539/step Wall: 19787.6, 0.00962539/step, 24.7961 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40726000 1954.2940 10570.4240 6883.9599 98.7900 -81037.8246 360.9819 0.0000 0.0000 24577.5725 -36591.8023 312.3350 -61169.3748 -36409.0864 310.9201 -239.4015 -211.2622 351751.8162 4.2369 4.7931 PRESSURE: 40726500 173.232 -127.727 17.8771 -127.727 -1015.86 -277.419 17.8771 -277.419 -497.27 GPRESSURE: 40726500 195.143 -82.2279 120.339 3.68275 -857.551 -306.528 -145.716 -291.278 -639.328 PRESSAVG: 40726500 -12.6318 38.4533 21.5765 38.4533 -42.8399 22.8586 21.5765 22.8586 2.73531 GPRESSAVG: 40726500 -13.0192 38.7488 22.7276 38.1934 -42.4973 23.4756 21.3218 23.9663 3.94849 TIMING: 40726500 CPU: 19792.4, 0.00956352/step Wall: 19792.4, 0.00956352/step, 24.6354 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40726500 1883.7468 10487.1124 6947.0949 90.1158 -81166.9501 489.8991 0.0000 0.0000 24568.6149 -36700.3663 312.2212 -61268.9812 -36511.0056 312.2096 -446.6316 -433.9124 351648.1756 -17.5788 -17.1893 PRESSURE: 40727000 57.3769 -86.8976 -132.102 -86.8976 266.494 -500.661 -132.102 -500.661 90.7944 GPRESSURE: 40727000 60.4497 -145.923 -25.2039 29.9553 343.938 -487.144 -140.714 -335.327 53.3946 PRESSAVG: 40727000 7.45524 44.7042 -45.8236 44.7042 -26.1061 20.2992 -45.8236 20.2992 -6.18928 GPRESSAVG: 40727000 8.86642 45.0767 -46.2785 44.2099 -24.9017 19.4406 -44.9516 21.2083 -5.63762 TIMING: 40727000 CPU: 19797.2, 0.00956701/step Wall: 19797.2, 0.00956701/step, 24.643 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40727000 1881.1437 10359.0340 6952.7533 98.9656 -81659.1038 880.7904 0.0000 0.0000 24454.1074 -37032.3095 310.7660 -61486.4169 -36845.9214 311.1945 138.2219 152.5939 351021.6048 -8.2800 -7.2243 LDB: ============= START OF LOAD BALANCING ============== 19802.2 LDB: ============== END OF LOAD BALANCING =============== 19802.2 LDB: =============== DONE WITH MIGRATION ================ 19802.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19802.6 LDB: Largest compute 2561 load 0.043503 is 13.2% of average load 0.328923 LDB: Average compute 0.012445 is 3.8% of average load 0.328923 LDB: TIME 19802.6 LOAD: AVG 0.328923 MAX 0.354923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19802.6 LOAD: AVG 0.328923 MAX 0.354923 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19802.6 LOAD: AVG 0.328923 MAX 0.348386 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19802.6 LDB: =============== DONE WITH MIGRATION ================ 19802.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40727500 -182.69 -133.878 -118.552 -133.878 -216.708 -240.435 -118.552 -240.435 5.83677 GPRESSURE: 40727500 -47.6826 -145.257 -40.4332 -95.2932 -209.019 -220.317 -61.166 -179.262 -19.587 PRESSAVG: 40727500 -3.15143 -2.6865 -9.4246 -2.6865 -0.692083 41.9982 -9.42459 41.9982 -0.835084 GPRESSAVG: 40727500 -2.811 -1.78178 -8.65265 -3.83378 2.63145 41.7641 -10.2837 40.6761 -1.30324 TIMING: 40727500 CPU: 19802, 0.00964968/step Wall: 19802, 0.00964968/step, 24.8546 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40727500 1887.6739 10347.4687 6975.2891 91.2098 -81649.1240 857.7971 0.0000 0.0000 24634.5992 -36855.0860 313.0597 -61489.6852 -36671.9088 311.2071 -131.1872 -92.0961 349560.1185 -1.5595 -0.4943 PRESSURE: 40728000 -463.936 443.342 103.544 443.342 26.5643 -75.9536 103.544 -75.9536 57.8667 GPRESSURE: 40728000 -415.371 229.515 132.038 571.575 103.075 1.72605 297.563 -108.388 -19.3872 PRESSAVG: 40728000 14.5836 9.27818 2.09176 9.27818 16.5455 45.2253 2.09176 45.2253 15.9807 GPRESSAVG: 40728000 14.7389 8.12733 3.68034 10.2962 16.7019 45.7779 3.22379 46.6015 17.2894 TIMING: 40728000 CPU: 19806.8, 0.00961238/step Wall: 19806.8, 0.00961238/step, 24.7572 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40728000 1928.6040 10478.1215 6929.4730 90.0969 -81483.8299 704.2408 0.0000 0.0000 24549.5643 -36803.7295 311.9791 -61353.2938 -36633.3120 311.3030 -126.5016 -110.5612 350258.7141 15.7033 16.2434 PRESSURE: 40728500 -367.784 109.028 78.7914 109.028 -495.003 -144.923 78.7914 -144.923 -453.622 GPRESSURE: 40728500 -358.6 77.0273 -56.6547 67.3321 -448.443 -51.0158 163.019 37.3397 -430.235 PRESSAVG: 40728500 32.0629 20.9867 12.955 20.9867 -62.2062 18.2021 12.955 18.2021 23.8405 GPRESSAVG: 40728500 32.5663 20.8037 11.0913 18.9704 -61.5451 17.4116 13.9148 19.1578 23.9077 TIMING: 40728500 CPU: 19811.6, 0.00957778/step Wall: 19811.6, 0.00957778/step, 24.6668 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40728500 1911.2862 10551.7595 6941.9120 97.7451 -81501.8150 622.2082 0.0000 0.0000 24403.5075 -36973.3964 310.1229 -61376.9039 -36789.8898 310.6135 -438.8029 -412.4260 351402.2844 -2.1009 -1.6903 LDB: ============= START OF LOAD BALANCING ============== 19817.6 LDB: ============== END OF LOAD BALANCING =============== 19817.6 LDB: =============== DONE WITH MIGRATION ================ 19817.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19818 LDB: Largest compute 2465 load 0.043033 is 13.1% of average load 0.329352 LDB: Average compute 0.012470 is 3.8% of average load 0.329352 LDB: TIME 19818 LOAD: AVG 0.329352 MAX 0.351929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19818 LOAD: AVG 0.329352 MAX 0.351929 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19818 LOAD: AVG 0.329352 MAX 0.348663 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19818 LDB: =============== DONE WITH MIGRATION ================ 19818 Info: useSync: 1 useProxySync: 0 PRESSURE: 40729000 -85.8079 186.54 -137.872 186.54 -854.299 69.2762 -137.872 69.2762 244.754 GPRESSURE: 40729000 -91.7005 -17.9514 -130.394 326.796 -795.248 92.8129 -12.1967 43.9556 258.188 PRESSAVG: 40729000 13.577 0.123528 3.193 0.123528 -69.126 29.7065 3.193 29.7065 -3.69349 GPRESSAVG: 40729000 15.4038 2.6178 4.69463 -0.422574 -68.3341 29.3919 1.16343 26.148 -3.23759 TIMING: 40729000 CPU: 19816.4, 0.00964664/step Wall: 19816.4, 0.00964664/step, 24.8428 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40729000 1843.1741 10475.8248 6899.4486 79.3041 -81254.0565 395.6598 0.0000 0.0000 24398.2057 -37162.4394 310.0556 -61560.6451 -36978.9405 310.4209 -231.7842 -209.5870 350351.6452 -19.7475 -18.7226 PRESSURE: 40729500 150.701 74.3159 -58.4056 74.3159 -508.568 133.021 -58.4056 133.021 -169.396 GPRESSURE: 40729500 161.17 59.5921 -69.4093 50.4868 -500.854 234.496 38.0157 -91.485 -108.93 PRESSAVG: 40729500 43.977 -33.4343 -46.4457 -33.4343 -91.6927 46.7164 -46.4457 46.7164 5.44705 GPRESSAVG: 40729500 45.8485 -35.9745 -47.2758 -31.3345 -92.3956 46.5427 -43.076 45.1382 4.51964 TIMING: 40729500 CPU: 19821.2, 0.00964027/step Wall: 19821.2, 0.00964027/step, 24.825 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40729500 1854.1312 10582.6920 6921.7734 93.4761 -81315.2914 540.6221 0.0000 0.0000 24425.3294 -36897.2671 310.4003 -61322.5966 -36718.6610 310.9703 -175.7544 -149.5378 350553.1892 -14.0895 -14.0092 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 87.5945 170.48 130.648 170.48 -122.026 259.941 130.648 259.941 102.503 GPRESSURE: 40730000 110.731 226.394 17.0018 88.0735 21.1505 228.432 159.769 232.624 -47.1742 PRESSAVG: 40730000 14.0118 -43.2734 -4.18414 -43.2734 4.02725 34.2572 -4.18414 34.2572 22.9991 GPRESSAVG: 40730000 11.5315 -42.8381 -4.713 -43.3612 2.76483 34.6607 -4.31275 35.8545 22.5594 TIMING: 40730000 CPU: 19826.1, 0.00964551/step Wall: 19826.1, 0.00964551/step, 24.8372 hours remaining, 3908.511719 MB of memory 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 1954.3839 10332.9147 6910.0028 99.9840 -81463.5639 507.8583 0.0000 0.0000 24549.1894 -37109.2309 311.9743 -61658.4203 -36927.1075 309.7843 22.6903 28.2357 351124.9854 13.6794 12.2853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40730000 PRESSURE: 40730500 -82.4167 -118.198 139.726 -118.198 -690.995 -6.20838 139.726 -6.20838 -773.026 GPRESSURE: 40730500 -172.607 -123.177 218.68 -195.52 -586.708 21.4259 30.6934 -23.7226 -696.436 PRESSAVG: 40730500 -2.36726 22.1283 14.7171 22.1283 40.5852 -6.77802 14.7171 -6.77802 -18.3029 GPRESSAVG: 40730500 -3.29635 22.5262 15.3742 21.0859 40.798 -8.31114 13.3466 -5.37207 -17.3956 TIMING: 40730500 CPU: 19830.9, 0.00958219/step Wall: 19830.9, 0.0095822/step, 24.6728 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40730500 1944.0414 10559.5282 6960.6917 101.5845 -81503.3108 604.6648 0.0000 0.0000 24499.5632 -36833.2370 311.3436 -61332.8002 -36659.3887 310.6616 -515.4793 -485.2503 351744.4936 6.6384 6.7020 LDB: ============= START OF LOAD BALANCING ============== 19833 LDB: ============== END OF LOAD BALANCING =============== 19833 LDB: =============== DONE WITH MIGRATION ================ 19833 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19833.4 LDB: Largest compute 2465 load 0.041988 is 12.7% of average load 0.329382 LDB: Average compute 0.012412 is 3.8% of average load 0.329382 LDB: TIME 19833.4 LOAD: AVG 0.329382 MAX 0.364487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19833.4 LOAD: AVG 0.329382 MAX 0.364487 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19833.4 LOAD: AVG 0.329382 MAX 0.348545 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19833.4 LDB: =============== DONE WITH MIGRATION ================ 19833.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40731000 -167.842 28.3 -24.5316 28.3 -197.054 -108.302 -24.5316 -108.302 179.692 GPRESSURE: 40731000 -165.614 -94.7961 -85.1237 7.95185 -221.74 -72.3362 -28.4726 -92.0247 227.224 PRESSAVG: 40731000 -15.5503 -32.0701 -36.0713 -32.0701 -31.4325 20.248 -36.0713 20.248 7.46648 GPRESSAVG: 40731000 -16.1743 -32.8564 -36.1601 -32.306 -30.8418 20.4356 -35.8851 20.6874 8.86991 TIMING: 40731000 CPU: 19835.7, 0.00967572/step Wall: 19835.7, 0.00967572/step, 24.9123 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40731000 1915.1853 10433.9231 6886.7063 89.0851 -81179.1968 546.4574 0.0000 0.0000 24529.1481 -36778.6915 311.7196 -61307.8396 -36592.4422 310.9913 -61.7348 -53.3764 351875.6153 -13.1721 -12.7154 PRESSURE: 40731500 -29.0821 354.974 23.5127 354.974 -289.105 183.448 23.5127 183.448 25.5546 GPRESSURE: 40731500 -128.997 36.6601 25.4174 419.078 -211.802 -52.3057 106.298 212.226 50.6267 PRESSAVG: 40731500 6.90326 -46.6474 8.28435 -46.6474 -15.3308 0.00782608 8.28435 0.00782612 -5.79585 GPRESSAVG: 40731500 6.70212 -48.1781 9.05754 -46.2196 -15.7884 -2.05588 7.96097 -0.976294 -6.53674 TIMING: 40731500 CPU: 19840.5, 0.00958153/step Wall: 19840.5, 0.00958153/step, 24.6684 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40731500 1915.9784 10385.2074 6888.7884 91.7849 -81263.6114 729.2904 0.0000 0.0000 24633.3721 -36619.1897 313.0441 -61252.5618 -36425.8560 312.2451 -97.5443 -96.7243 351617.0948 -4.7411 -5.2077 PRESSURE: 40732000 75.4459 -30.9928 68.4911 -30.9928 -56.4831 -150.195 68.4911 -150.195 322.12 GPRESSURE: 40732000 231.488 -110.469 38.8964 37.9286 36.2815 74.481 41.2423 -303.816 151.111 PRESSAVG: 40732000 25.3851 2.04615 81.4534 2.04615 -29.1269 -25.5966 81.4534 -25.5966 23.7889 GPRESSAVG: 40732000 26.3692 3.38991 82.3027 0.7055 -29.0115 -25.8739 82.4156 -23.4514 23.946 TIMING: 40732000 CPU: 19845.3, 0.00958412/step Wall: 19845.3, 0.00958411/step, 24.6738 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40732000 1920.0207 10501.1957 6913.4952 93.0241 -81146.0687 492.4221 0.0000 0.0000 24457.5770 -36768.3339 310.8101 -61225.9109 -36594.9137 310.8382 113.6943 139.6268 351525.1447 6.6824 7.1012 LDB: ============= START OF LOAD BALANCING ============== 19848.4 LDB: ============== END OF LOAD BALANCING =============== 19848.4 LDB: =============== DONE WITH MIGRATION ================ 19848.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19848.8 LDB: Largest compute 77 load 0.046022 is 14.0% of average load 0.329196 LDB: Average compute 0.012426 is 3.8% of average load 0.329196 LDB: TIME 19848.8 LOAD: AVG 0.329196 MAX 0.350115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19848.8 LOAD: AVG 0.329196 MAX 0.350115 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19848.8 LOAD: AVG 0.329196 MAX 0.348109 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19848.8 LDB: =============== DONE WITH MIGRATION ================ 19848.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40732500 974.011 -89.4427 252.081 -89.4427 26.1389 380.384 252.081 380.384 -217.969 GPRESSURE: 40732500 1024.69 27.014 393.266 -175.726 58.8829 418.078 63.1627 410.53 -257.384 PRESSAVG: 40732500 36.3 33.9568 55.1616 33.9568 12.0873 19.6581 55.1616 19.6581 50.0526 GPRESSAVG: 40732500 37.1932 31.7006 55.8007 33.9555 12.7796 20.1889 54.3913 17.2818 51.4211 TIMING: 40732500 CPU: 19850.1, 0.00970158/step Wall: 19850.1, 0.00970158/step, 24.9748 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40732500 1927.8494 10562.4562 6879.6132 91.0157 -81492.0485 594.8828 0.0000 0.0000 24553.1206 -36883.1106 312.0243 -61436.2312 -36702.1638 311.5104 260.7270 275.3954 350131.7926 32.8133 33.7980 PRESSURE: 40733000 -534.377 76.6482 -205.441 76.6482 -80.4294 577.28 -205.441 577.28 176.618 GPRESSURE: 40733000 -537.821 229.742 -347.376 -54.6637 -52.6002 423.674 -178.085 670.329 255.079 PRESSAVG: 40733000 -5.14152 43.3957 -34.0161 43.3957 45.5036 39.0857 -34.0161 39.0857 -4.60766 GPRESSAVG: 40733000 -6.0472 44.3844 -31.7169 44.3139 44.9638 38.8015 -33.7767 40.5151 -3.34202 TIMING: 40733000 CPU: 19854.9, 0.00960089/step Wall: 19854.9, 0.00960089/step, 24.7143 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40733000 1943.7754 10369.9413 6869.1439 84.9767 -81483.2532 559.5393 0.0000 0.0000 24225.5902 -37430.2864 307.8620 -61655.8766 -37258.4237 310.5546 -146.0627 -111.7808 348652.5531 11.9181 11.8582 PRESSURE: 40733500 -90.1077 -352.322 307.361 -352.322 14.7283 -205.163 307.361 -205.163 159.791 GPRESSURE: 40733500 60.7322 -389.411 221.531 -161.638 17.5186 -201.864 196.599 -154.378 106.152 PRESSAVG: 40733500 -21.3443 21.5313 2.01675 21.5313 12.4491 43.0991 2.01675 43.0991 0.424076 GPRESSAVG: 40733500 -21.093 21.1691 0.439104 20.4082 12.4155 43.6922 3.43935 45.2433 0.931089 TIMING: 40733500 CPU: 19859.7, 0.00960415/step Wall: 19859.7, 0.00960415/step, 24.7213 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40733500 1872.0320 10496.0663 6892.8080 80.7014 -81760.7860 637.1164 0.0000 0.0000 24298.2585 -37483.8033 308.7854 -61782.0618 -37307.7810 309.1882 28.1371 61.4678 349823.3491 -2.8237 -2.5821 LDB: ============= START OF LOAD BALANCING ============== 19863.8 LDB: ============== END OF LOAD BALANCING =============== 19863.8 LDB: =============== DONE WITH MIGRATION ================ 19863.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19864.2 LDB: Largest compute 78 load 0.041728 is 12.6% of average load 0.330541 LDB: Average compute 0.012437 is 3.8% of average load 0.330541 LDB: TIME 19864.2 LOAD: AVG 0.330541 MAX 0.357204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19864.2 LOAD: AVG 0.330541 MAX 0.357204 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19864.2 LOAD: AVG 0.330541 MAX 0.34963 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19864.2 LDB: =============== DONE WITH MIGRATION ================ 19864.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40734000 63.578 -76.5976 24.0196 -76.5976 -266.646 54.2997 24.0196 54.2997 84.1579 GPRESSURE: 40734000 -41.1974 -119.855 139.964 -148.547 -87.8352 17.7418 -9.11988 99.1117 50.2289 PRESSAVG: 40734000 -28.66 -5.9021 0.747711 -5.9021 13.6224 50.8168 0.747711 50.8168 -20.1906 GPRESSAVG: 40734000 -28.0336 -5.73105 1.41839 -7.13354 13.142 51.5615 0.801558 50.2152 -19.7287 TIMING: 40734000 CPU: 19864.5, 0.00964609/step Wall: 19864.5, 0.00964609/step, 24.828 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40734000 1915.0612 10430.5606 6868.2889 95.0565 -81435.0640 623.5846 0.0000 0.0000 24393.6247 -37108.8876 309.9974 -61502.5122 -36926.1730 309.7762 -39.6367 -26.2679 351524.3123 -11.7427 -11.5401 PRESSURE: 40734500 99.3393 -192.862 345.866 -192.862 183.122 -49.7418 345.866 -49.7418 472.801 GPRESSURE: 40734500 84.5463 -127.769 393.98 -207.368 247.679 46.8226 225.449 13.8464 475.122 PRESSAVG: 40734500 -24.0584 -30.9293 7.06559 -30.9293 28.3204 78.7628 7.06559 78.7628 -10.9429 GPRESSAVG: 40734500 -25.189 -29.9066 7.25171 -32.0473 29.15 79.9473 6.62547 78.6723 -10.1505 TIMING: 40734500 CPU: 19869.3, 0.00957757/step Wall: 19869.3, 0.00957757/step, 24.6503 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40734500 1892.8167 10504.9782 6872.7754 89.9779 -81486.6631 589.3248 0.0000 0.0000 24583.5363 -36953.2538 312.4108 -61536.7901 -36768.0011 311.1226 251.7541 269.1156 349938.7844 -2.2270 -2.0632 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 -427.197 31.6352 86.0378 31.6352 -78.8417 -135.019 86.0378 -135.019 -47.719 GPRESSURE: 40735000 -517.623 61.3434 72.2559 33.1922 -9.25928 -3.86399 43.5403 -91.8455 67.9499 PRESSAVG: 40735000 21.66 39.5455 37.3622 39.5455 -0.268443 73.2297 37.3622 73.2297 -0.467797 GPRESSAVG: 40735000 21.6203 39.5192 36.7112 40.5641 -1.35849 74.4214 38.433 72.4914 -0.340578 TIMING: 40735000 CPU: 19874.2, 0.00968541/step Wall: 19874.2, 0.00968541/step, 24.9265 hours remaining, 3908.511719 MB of memory 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 1923.5948 10457.7821 6950.8369 104.0921 -81625.0889 646.1373 0.0000 0.0000 24539.7460 -37002.8996 311.8543 -61542.6456 -36811.2470 311.3199 -184.5858 -152.9773 349512.0210 6.9746 6.6404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40735000 LDB: ============= START OF LOAD BALANCING ============== 19879.3 LDB: ============== END OF LOAD BALANCING =============== 19879.3 LDB: =============== DONE WITH MIGRATION ================ 19879.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19879.7 LDB: Largest compute 2557 load 0.042163 is 12.8% of average load 0.329985 LDB: Average compute 0.012469 is 3.8% of average load 0.329985 LDB: TIME 19879.7 LOAD: AVG 0.329985 MAX 0.355111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19879.7 LOAD: AVG 0.329985 MAX 0.355111 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19879.7 LOAD: AVG 0.329985 MAX 0.349223 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19879.7 LDB: =============== DONE WITH MIGRATION ================ 19879.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40735500 -601.533 182.948 -333.318 182.948 -455.698 101.968 -333.318 101.968 -875.276 GPRESSURE: 40735500 -624.992 272.528 -309.676 207.154 -398.96 219.323 -199.789 -7.65567 -733.646 PRESSAVG: 40735500 -0.772402 -17.9084 -31.7259 -17.9084 -1.73256 68.618 -31.7259 68.618 3.18559 GPRESSAVG: 40735500 -1.24735 -16.4189 -30.8591 -19.02 -0.817901 67.5037 -33.2034 69.7212 2.48224 TIMING: 40735500 CPU: 19879, 0.00971639/step Wall: 19879, 0.00971639/step, 25.0049 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40735500 1926.2410 10555.5342 6816.0288 96.6416 -81435.7776 502.0112 0.0000 0.0000 24184.0160 -37355.3048 307.3336 -61539.3207 -37181.2716 309.7212 -644.1692 -585.8659 349961.0419 0.2269 0.1390 PRESSURE: 40736000 -54.2275 -112.864 -534.8 -112.864 -208.599 191.239 -534.8 191.239 572.86 GPRESSURE: 40736000 -36.3832 153.763 -446.105 -85.1581 -171.358 201.059 -232.683 296.077 564.215 PRESSAVG: 40736000 17.7508 -37.5793 -5.06834 -37.5793 32.1836 73.8738 -5.06834 73.8738 -8.68218 GPRESSAVG: 40736000 17.5104 -36.1374 -5.72099 -36.928 31.8 73.7797 -6.09323 73.3828 -8.29584 TIMING: 40736000 CPU: 19883.9, 0.00972593/step Wall: 19883.9, 0.00972593/step, 25.0281 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40736000 1900.1875 10359.6688 6925.5195 87.3808 -81616.0711 730.1784 0.0000 0.0000 24370.3762 -37242.7600 309.7019 -61613.1362 -37066.1039 308.9114 103.3446 118.8247 349518.0531 13.7508 13.6715 PRESSURE: 40736500 -128.861 -74.2071 213.859 -74.2071 214.641 -100.562 213.859 -100.562 359.135 GPRESSURE: 40736500 4.22145 -41.4052 152.61 112.955 267.21 -29.4404 178.016 -130.467 281.909 PRESSAVG: 40736500 4.84347 5.70525 47.5541 5.70525 24.0597 55.1274 47.5541 55.1274 -3.63153 GPRESSAVG: 40736500 5.84786 3.67838 45.9363 7.14416 23.7657 54.4396 47.8688 52.8612 -4.32876 TIMING: 40736500 CPU: 19888.7, 0.00964815/step Wall: 19888.7, 0.00964815/step, 24.8266 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40736500 1895.9660 10497.6261 6909.2767 91.6790 -81309.9956 573.0577 0.0000 0.0000 24380.4883 -36961.9017 309.8304 -61342.3900 -36780.3369 310.9205 148.3049 184.4469 349318.8240 8.4239 8.4283 LDB: ============= START OF LOAD BALANCING ============== 19894.8 LDB: ============== END OF LOAD BALANCING =============== 19894.8 LDB: =============== DONE WITH MIGRATION ================ 19894.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19895.2 LDB: Largest compute 77 load 0.046199 is 14.0% of average load 0.330842 LDB: Average compute 0.012491 is 3.8% of average load 0.330842 LDB: TIME 19895.2 LOAD: AVG 0.330842 MAX 0.353948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19895.2 LOAD: AVG 0.330842 MAX 0.353948 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19895.2 LOAD: AVG 0.330842 MAX 0.349284 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19895.2 LDB: =============== DONE WITH MIGRATION ================ 19895.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40737000 129.149 366.549 48.4831 366.549 43.5504 -70.2838 48.4831 -70.2838 -66.8759 GPRESSURE: 40737000 196.474 314.125 88.1981 326.526 -98.8238 -46.4391 -2.30896 6.18633 35.9478 PRESSAVG: 40737000 -58.2547 -56.4799 28.8414 -56.4799 -0.545069 -24.895 28.8414 -24.895 -20.5066 GPRESSAVG: 40737000 -60.2051 -55.3815 28.9579 -57.6148 -0.451334 -24.7688 29.1036 -24.0112 -19.3784 TIMING: 40737000 CPU: 19893.6, 0.00968417/step Wall: 19893.6, 0.00968417/step, 24.9179 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40737000 1915.7752 10570.7283 6930.9953 82.3924 -81610.1806 618.6322 0.0000 0.0000 24431.7409 -37059.9162 310.4817 -61491.6571 -36878.9841 310.9837 35.2744 44.5327 349090.0036 -26.4355 -26.6783 PRESSURE: 40737500 120.536 -451.517 150.296 -451.517 -165.531 -35.1372 150.296 -35.1372 327.71 GPRESSURE: 40737500 288.131 -367.521 0.88629 -405.545 -155.083 -133.011 420.151 15.3657 258.015 PRESSAVG: 40737500 -31.6742 5.8879 -24.6826 5.8879 36.2623 25.6587 -24.6826 25.6587 30.3996 GPRESSAVG: 40737500 -31.5563 7.61133 -24.022 7.00104 36.8408 26.2607 -25.2044 22.509 29.4741 TIMING: 40737500 CPU: 19898.4, 0.00961464/step Wall: 19898.4, 0.00961464/step, 24.7377 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40737500 1892.7674 10484.5426 6880.7684 90.7206 -81418.3704 632.9839 0.0000 0.0000 24440.9507 -36995.6368 310.5988 -61436.5874 -36812.2659 310.7567 94.2386 130.3543 349558.7673 11.6626 11.5862 PRESSURE: 40738000 -489.243 -224.684 66.172 -224.684 256.77 383.339 66.172 383.339 49.6182 GPRESSURE: 40738000 -430.578 -121.428 -60.655 -217.322 405.167 458.93 30.2825 250.119 -44.0079 PRESSAVG: 40738000 -46.088 9.37213 -70.6549 9.37213 11.3007 -56.6389 -70.6549 -56.6389 15.7206 GPRESSAVG: 40738000 -46.1391 8.99184 -71.3253 8.75547 11.8648 -56.9547 -70.0769 -55.7709 15.5211 TIMING: 40738000 CPU: 19903.2, 0.00967356/step Wall: 19903.2, 0.00967356/step, 24.8879 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40738000 1917.5340 10269.0883 6940.3634 97.9546 -81427.5817 722.3174 0.0000 0.0000 24437.8208 -37042.5032 310.5590 -61480.3240 -36865.8219 310.5581 -60.9515 -23.1395 350677.9423 -6.3556 -6.2511 PRESSURE: 40738500 -543.796 57.5505 339.084 57.5505 68.1163 76.9236 339.084 76.9236 -420.323 GPRESSURE: 40738500 -625.938 209.364 180.871 166.943 40.6001 -106.619 427.028 59.807 -261.325 PRESSAVG: 40738500 -46.8873 17.3601 -4.90146 17.3601 47.5195 -2.78753 -4.90146 -2.78753 16.7874 GPRESSAVG: 40738500 -46.1171 16.9278 -6.68074 15.7184 47.248 -3.44161 -4.59694 -3.11359 18.1513 TIMING: 40738500 CPU: 19908.1, 0.00969489/step Wall: 19908.1, 0.00969489/step, 24.9415 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40738500 1920.9496 10476.7305 6882.1559 91.8855 -81270.1947 413.2083 0.0000 0.0000 24428.3960 -37056.8688 310.4392 -61485.2648 -36885.7743 310.8106 -298.6673 -282.2211 350437.6045 5.8065 6.4274 LDB: ============= START OF LOAD BALANCING ============== 19910.3 LDB: ============== END OF LOAD BALANCING =============== 19910.3 LDB: =============== DONE WITH MIGRATION ================ 19910.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19910.6 LDB: Largest compute 2464 load 0.044906 is 13.6% of average load 0.330365 LDB: Average compute 0.012489 is 3.8% of average load 0.330365 LDB: TIME 19910.6 LOAD: AVG 0.330365 MAX 0.356167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19910.7 LOAD: AVG 0.330365 MAX 0.356167 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19910.7 LOAD: AVG 0.330365 MAX 0.349839 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19910.7 LDB: =============== DONE WITH MIGRATION ================ 19910.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40739000 145.323 13.8679 -187.965 13.8679 -314.807 129.27 -187.965 129.27 57.0289 GPRESSURE: 40739000 207.466 8.79893 -107.896 101.88 -190.749 178.98 -91.0272 148.479 -41.0321 PRESSAVG: 40739000 -1.15424 -53.9452 3.09222 -53.9452 17.2285 34.1844 3.09222 34.1844 31.4004 GPRESSAVG: 40739000 -1.45148 -56.59 2.29199 -54.2141 16.9066 34.3071 2.43651 35.6971 30.8495 TIMING: 40739000 CPU: 19912.9, 0.0096498/step Wall: 19912.9, 0.0096498/step, 24.8241 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40739000 1852.7904 10341.7336 6863.1031 88.8776 -81128.1211 469.1188 0.0000 0.0000 24616.2075 -36896.2902 312.8260 -61512.4976 -36718.8183 310.3222 -37.4852 -8.1052 351157.1049 15.8249 15.4348 PRESSURE: 40739500 774.524 -18.7714 -23.6182 -18.7714 270.041 -36.6595 -23.6182 -36.6595 -31.1484 GPRESSURE: 40739500 630.422 121.024 21.458 -37.3059 375.62 113.74 -56.2319 141.838 25.7729 PRESSAVG: 40739500 -8.23704 -14.2129 22.1019 -14.2129 5.22472 -11.4222 22.1019 -11.4222 -25.0394 GPRESSAVG: 40739500 -8.51837 -14.4922 22.2822 -13.0236 5.31661 -7.65621 22.1488 -12.3059 -23.2783 TIMING: 40739500 CPU: 19917.7, 0.00962305/step Wall: 19917.7, 0.00962305/step, 24.754 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40739500 1872.2040 10454.2594 6929.6431 94.4547 -81641.0087 853.2172 0.0000 0.0000 24399.8625 -37037.3678 310.0766 -61437.2302 -36866.6948 310.2621 337.8057 343.9383 350316.8284 -9.3506 -8.8267 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 PRESSURE: 40740000 -738.046 68.5468 -93.2749 68.5468 -266.724 141.088 -93.2749 141.088 -422.29 GPRESSURE: 40740000 -726.433 -8.75259 -70.254 -9.87069 -304.869 10.1986 -148.813 246.45 -443.296 PRESSAVG: 40740000 9.21948 -26.0906 -37.9525 -26.0906 11.0738 -59.204 -37.9525 -59.204 4.35003 GPRESSAVG: 40740000 9.74704 -26.3688 -37.6815 -27.2083 10.1531 -60.519 -39.9726 -57.0623 3.76822 TIMING: 40740000 CPU: 19922.5, 0.00962747/step Wall: 19922.5, 0.00962747/step, 24.764 hours remaining, 3908.511719 MB of memory 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 1953.0536 10331.1576 6830.9391 88.2846 -81479.5158 709.5395 0.0000 0.0000 24389.3413 -37177.2001 309.9429 -61566.5414 -37000.8834 310.0972 -475.6865 -491.5327 350755.9536 8.2144 7.8895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40740000 LDB: ============= START OF LOAD BALANCING ============== 19925.7 LDB: ============== END OF LOAD BALANCING =============== 19925.7 LDB: =============== DONE WITH MIGRATION ================ 19925.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19926 LDB: Largest compute 2463 load 0.042559 is 12.9% of average load 0.329025 LDB: Average compute 0.012447 is 3.8% of average load 0.329025 LDB: TIME 19926 LOAD: AVG 0.329025 MAX 0.357412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19926.1 LOAD: AVG 0.329025 MAX 0.357412 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19926.1 LOAD: AVG 0.329025 MAX 0.34697 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19926.1 LDB: =============== DONE WITH MIGRATION ================ 19926.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40740500 538.601 86.9953 -99.4012 86.9953 -283.764 329.743 -99.4012 329.743 45.8873 GPRESSURE: 40740500 516.002 229.316 74.4684 82.1495 -236.741 456.856 138.265 304.296 20.2513 PRESSAVG: 40740500 40.1744 -37.3417 7.52542 -37.3417 -6.77951 75.0198 7.52542 75.0198 21.8322 GPRESSAVG: 40740500 41.8888 -38.138 8.42708 -36.9479 -6.36649 72.9352 8.0836 74.3676 22.7421 TIMING: 40740500 CPU: 19927.3, 0.00964393/step Wall: 19927.3, 0.00964393/step, 24.805 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40740500 1925.4935 10477.9265 6873.9600 100.2289 -81659.6009 750.4303 0.0000 0.0000 24426.5403 -37105.0216 310.4157 -61531.5619 -36925.8420 310.1314 100.2415 99.8375 350686.2870 18.4091 19.4215 PRESSURE: 40741000 285.896 -127.734 20.7516 -127.734 -42.5185 -3.50532 20.7516 -3.50532 -280.476 GPRESSURE: 40741000 204.59 -60.3345 -41.5245 -136.293 11.0558 -17.6041 -18.2045 9.86496 -201.284 PRESSAVG: 40741000 25.8014 16.8439 -8.36649 16.8439 -88.5613 5.8229 -8.36649 5.8229 -18.6406 GPRESSAVG: 40741000 25.5809 17.8378 -9.96402 16.4409 -87.9849 7.71578 -9.9682 7.19766 -19.9476 TIMING: 40741000 CPU: 19932.1, 0.00962148/step Wall: 19932.1, 0.00962148/step, 24.7459 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40741000 1957.4558 10410.4125 6876.7142 91.7213 -81325.5725 548.0557 0.0000 0.0000 24130.6996 -37310.5134 306.6561 -61441.2130 -37134.1820 309.8272 -12.3660 4.7874 351638.6250 -27.1335 -27.4505 PRESSURE: 40741500 -269.619 164.401 216.82 164.401 -321.068 92.4285 216.82 92.4285 -279.079 GPRESSURE: 40741500 -286.449 274.683 196.009 112.636 -212.407 264.57 227.352 28.5913 -322.997 PRESSAVG: 40741500 61.4056 23.4777 9.09751 23.4777 -41.2997 -18.4148 9.09751 -18.4148 8.44898 GPRESSAVG: 40741500 60.5968 22.0103 7.03833 23.5995 -40.7035 -18.4351 8.66576 -20.6932 10.0025 TIMING: 40741500 CPU: 19936.9, 0.00960893/step Wall: 19936.9, 0.00960894/step, 24.7123 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40741500 1952.4062 10499.5130 6891.6692 87.9971 -81615.7594 494.1312 0.0000 0.0000 24203.1515 -37486.8912 307.5768 -61690.0427 -37308.9228 309.1348 -289.9220 -273.9511 349914.9461 9.5183 9.9653 LDB: ============= START OF LOAD BALANCING ============== 19941.1 LDB: ============== END OF LOAD BALANCING =============== 19941.1 LDB: =============== DONE WITH MIGRATION ================ 19941.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19941.5 LDB: Largest compute 78 load 0.047322 is 14.4% of average load 0.329481 LDB: Average compute 0.012466 is 3.8% of average load 0.329481 LDB: TIME 19941.5 LOAD: AVG 0.329481 MAX 0.354542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19941.5 LOAD: AVG 0.329481 MAX 0.354542 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19941.5 LOAD: AVG 0.329481 MAX 0.349038 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19941.5 LDB: =============== DONE WITH MIGRATION ================ 19941.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40742000 68.1736 51.6156 -277.27 51.6156 52.2361 -372.698 -277.27 -372.698 118.584 GPRESSURE: 40742000 85.2454 3.8034 -273.062 -49.5744 93.6776 -363.775 -285.413 -252.17 176.907 PRESSAVG: 40742000 18.954 59.6447 23.6703 59.6447 -27.0073 -43.431 23.6703 -43.431 26.9944 GPRESSAVG: 40742000 19.1963 58.335 23.4171 59.977 -25.5092 -43.9683 22.2622 -44.1544 25.1813 TIMING: 40742000 CPU: 19941.8, 0.00966814/step Wall: 19941.8, 0.00966814/step, 24.8632 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40742000 1860.8683 10508.3318 6901.0529 88.9496 -81818.5721 690.0218 0.0000 0.0000 24491.6675 -37277.6803 311.2433 -61769.3477 -37101.1161 308.8016 79.6645 118.6100 349811.6107 6.3137 6.2895 PRESSURE: 40742500 -748.25 398.758 -58.1168 398.758 -82.2457 49.6555 -58.1168 49.6555 -585.79 GPRESSURE: 40742500 -621.212 147.82 -161.866 157.258 -150.003 -42.4445 -66.5282 136.313 -529.306 PRESSAVG: 40742500 11.9272 37.9831 24.3129 37.9831 -20.91 -20.3898 24.3129 -20.3898 30.9817 GPRESSAVG: 40742500 11.8574 37.0596 24.4412 37.3737 -22.0778 -20.0505 23.179 -17.5389 30.0833 TIMING: 40742500 CPU: 19946.6, 0.00961267/step Wall: 19946.6, 0.00961267/step, 24.7192 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40742500 1894.7909 10346.7137 6849.3341 89.0693 -81290.7486 371.9662 0.0000 0.0000 24280.0778 -37458.7967 308.5544 -61738.8745 -37284.9324 309.2020 -472.0951 -433.5072 350395.6237 7.3330 6.6209 PRESSURE: 40743000 142.164 166.724 19.8586 166.724 -135.545 -27.739 19.8586 -27.739 190.781 GPRESSURE: 40743000 -17.4394 243.189 98.8687 58.1099 8.0411 83.9284 94.6619 -9.08643 268.48 PRESSAVG: 40743000 -21.6294 74.2618 10.2527 74.2618 -95.8783 -25.2346 10.2527 -25.2346 -1.00664 GPRESSAVG: 40743000 -22.3277 74.3498 8.33541 75.5709 -94.712 -25.6448 12.3203 -26.3701 0.343196 TIMING: 40743000 CPU: 19951.4, 0.00956721/step Wall: 19951.4, 0.00956721/step, 24.601 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40743000 1878.0697 10425.2777 6853.0299 83.2478 -81632.0638 675.7356 0.0000 0.0000 24300.8918 -37415.8112 308.8189 -61716.7030 -37236.6869 308.4086 65.8001 86.3605 350613.7544 -39.5048 -38.8988 LDB: ============= START OF LOAD BALANCING ============== 19956.4 LDB: ============== END OF LOAD BALANCING =============== 19956.4 LDB: =============== DONE WITH MIGRATION ================ 19956.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19956.8 LDB: Largest compute 78 load 0.043495 is 13.2% of average load 0.328604 LDB: Average compute 0.012460 is 3.8% of average load 0.328604 LDB: TIME 19956.8 LOAD: AVG 0.328604 MAX 0.352078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19956.8 LOAD: AVG 0.328604 MAX 0.352078 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19956.8 LOAD: AVG 0.328604 MAX 0.347641 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19956.8 LDB: =============== DONE WITH MIGRATION ================ 19956.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40743500 -368.803 365.45 -476.061 365.45 2.73474 210.259 -476.061 210.259 288.709 GPRESSURE: 40743500 -216.93 225.452 -314.807 400.047 -106.928 162.818 -535.096 137.589 297.496 PRESSAVG: 40743500 22.7399 33.0109 -44.7447 33.0109 -32.4889 97.3568 -44.7447 97.3568 15.0127 GPRESSAVG: 40743500 21.6753 32.7924 -45.1943 31.1554 -32.9619 99.0015 -42.2866 97.1579 14.2705 TIMING: 40743500 CPU: 19956.2, 0.00960805/step Wall: 19956.2, 0.00960805/step, 24.7047 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40743500 1901.7684 10457.8324 6867.0697 92.6660 -81485.4617 547.2738 0.0000 0.0000 24619.5875 -36999.2638 312.8689 -61618.8513 -36821.6675 309.5982 -25.7863 -8.7873 349294.0874 1.7546 0.9946 PRESSURE: 40744000 -295.992 459.363 -130.765 459.363 -6.61724 106.353 -130.765 106.353 166.484 GPRESSURE: 40744000 -204.298 185.468 52.5285 248.438 -29.8662 99.1535 -34.9133 -31.208 191.527 PRESSAVG: 40744000 28.9982 32.6034 16.7744 32.6034 -24.1437 57.7568 16.7744 57.7568 0.835231 GPRESSAVG: 40744000 29.5962 32.2489 16.3007 34.2561 -22.4941 57.3251 15.3755 56.5983 -0.0357701 TIMING: 40744000 CPU: 19961, 0.00965089/step Wall: 19961, 0.00965089/step, 24.8135 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40744000 1856.3255 10569.5599 6897.8156 91.4147 -81286.0261 567.7425 0.0000 0.0000 24365.1033 -36938.0647 309.6349 -61303.1680 -36760.5027 311.0952 -45.3751 -14.2127 350788.7807 1.8966 2.3554 PRESSURE: 40744500 -386.902 108.52 -23.3813 108.52 -257.259 188.57 -23.3813 188.57 15.3315 GPRESSURE: 40744500 -159.835 108.482 179.081 232.476 -255.54 255.843 -83.5015 146.537 -145.912 PRESSAVG: 40744500 -7.31064 -46.4153 20.4123 -46.4153 29.5328 -25.1068 20.4123 -25.1068 -3.00639 GPRESSAVG: 40744500 -7.41857 -44.5297 19.4576 -45.5368 30.1608 -25.4342 19.4276 -26.2283 -3.81968 TIMING: 40744500 CPU: 19965.8, 0.00960383/step Wall: 19965.8, 0.00960383/step, 24.6912 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40744500 1882.2618 10239.8147 6854.5644 93.9341 -81385.1869 551.9722 0.0000 0.0000 24589.4716 -37173.1680 312.4862 -61762.6397 -36988.3890 310.2505 -209.6099 -187.0954 350497.1428 6.4053 6.3075 LDB: ============= START OF LOAD BALANCING ============== 19971.8 LDB: ============== END OF LOAD BALANCING =============== 19971.8 LDB: =============== DONE WITH MIGRATION ================ 19971.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19972.2 LDB: Largest compute 77 load 0.045250 is 13.7% of average load 0.330930 LDB: Average compute 0.012450 is 3.8% of average load 0.330930 LDB: TIME 19972.2 LOAD: AVG 0.33093 MAX 0.359238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19972.2 LOAD: AVG 0.33093 MAX 0.359238 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19972.2 LOAD: AVG 0.33093 MAX 0.350283 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19972.2 LDB: =============== DONE WITH MIGRATION ================ 19972.2 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 95.1736 409.411 -157.145 409.411 -271.263 44.1296 -157.145 44.1296 393.819 GPRESSURE: 40745000 105.949 372.952 -210.716 359.125 -121.868 91.6459 -212.47 -63.0184 291.987 PRESSAVG: 40745000 -28.1037 -26.0448 -2.87402 -26.0448 54.2434 1.16738 -2.87402 1.16738 -37.7996 GPRESSAVG: 40745000 -29.9829 -27.4303 -4.55454 -27.0134 53.2162 2.9555 -0.903244 1.17109 -38.8836 TIMING: 40745000 CPU: 19970.6, 0.00969368/step Wall: 19970.6, 0.00969368/step, 24.9208 hours remaining, 3908.511719 MB of memory 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 1894.9691 10547.5956 6909.8299 89.3289 -81460.5253 656.4542 0.0000 0.0000 24262.3913 -37099.9562 308.3296 -61362.3476 -36923.7450 309.6661 72.5765 92.0226 351180.9947 -3.8867 -5.2168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40745000 PRESSURE: 40745500 -185.682 429.482 161.13 429.482 -123.807 147.375 161.13 147.375 -467.38 GPRESSURE: 40745500 -267.762 400.331 217.742 264.227 -97.7816 98.9061 324.585 -11.9588 -435.332 PRESSAVG: 40745500 -4.12228 -6.71321 75.2046 -6.71321 -20.2922 -39.3628 75.2046 -39.3628 -10.8337 GPRESSAVG: 40745500 -5.20201 -6.40571 76.2429 -5.29248 -20.4423 -37.6053 75.3081 -38.1343 -10.1841 TIMING: 40745500 CPU: 19975.5, 0.00963649/step Wall: 19975.5, 0.00963648/step, 24.7725 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40745500 1868.6157 10344.3385 6903.5412 74.3478 -81455.5941 675.6996 0.0000 0.0000 24220.8854 -37368.1659 307.8022 -61589.0513 -37190.1807 308.8655 -258.9565 -266.9586 349544.2098 -11.7494 -11.9428 PRESSURE: 40746000 196.102 -237.935 332.276 -237.935 -79.7928 174.129 332.276 174.129 266.212 GPRESSURE: 40746000 63.0462 -110.466 348.507 -248.111 38.0926 68.875 75.0449 163.153 278.294 PRESSAVG: 40746000 -29.0661 36.9026 67.5564 36.9026 7.11073 -42.4372 67.5564 -42.4372 19.1842 GPRESSAVG: 40746000 -30.5296 36.6683 68.338 36.5561 4.9337 -42.5194 66.2859 -40.9002 17.3152 TIMING: 40746000 CPU: 19980.3, 0.00967129/step Wall: 19980.3, 0.00967129/step, 24.8606 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40746000 1896.2343 10453.8965 6919.5524 97.9569 -81359.9865 615.1758 0.0000 0.0000 24385.2050 -36991.9656 309.8904 -61377.1706 -36820.7415 309.1087 127.5070 126.4775 351763.1472 -0.9237 -2.7602 PRESSURE: 40746500 766.579 4.87778 -99.9449 4.87778 219.232 -273.767 -99.9449 -273.767 763.432 GPRESSURE: 40746500 871.3 88.2775 -217.17 -63.1483 219.54 -208.716 -119.57 -312.934 710.38 PRESSAVG: 40746500 -34.7505 -49.1717 71.1435 -49.1717 33.2701 -21.5813 71.1435 -21.5813 -9.64538 GPRESSAVG: 40746500 -34.2672 -47.7126 68.3345 -48.8327 34.5267 -20.796 72.161 -20.9138 -8.38583 TIMING: 40746500 CPU: 19985.1, 0.00968249/step Wall: 19985.1, 0.00968249/step, 24.888 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40746500 1880.6137 10343.4462 6850.8927 103.0943 -81023.0490 698.5111 0.0000 0.0000 24298.5219 -36847.9692 308.7888 -61146.4911 -36669.0266 310.7185 583.0811 600.4066 351119.3710 -3.7086 -2.7088 LDB: ============= START OF LOAD BALANCING ============== 19987.3 LDB: ============== END OF LOAD BALANCING =============== 19987.3 LDB: =============== DONE WITH MIGRATION ================ 19987.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19987.7 LDB: Largest compute 2466 load 0.043867 is 13.3% of average load 0.329251 LDB: Average compute 0.012414 is 3.8% of average load 0.329251 LDB: TIME 19987.7 LOAD: AVG 0.329251 MAX 0.357801 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 19987.7 LOAD: AVG 0.329251 MAX 0.357801 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 19987.7 LOAD: AVG 0.329251 MAX 0.348179 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 19987.7 LDB: =============== DONE WITH MIGRATION ================ 19987.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40747000 206.876 117.381 -55.8205 117.381 614.524 60.8891 -55.8205 60.8891 -219.126 GPRESSURE: 40747000 267.965 224.407 -21.8074 154.302 485.104 1.46339 -28.7153 78.9499 -104.657 PRESSAVG: 40747000 -30.0268 -57.9957 0.837469 -57.9957 15.7471 -42.1402 0.837469 -42.1402 15.2456 GPRESSAVG: 40747000 -29.8221 -57.2096 2.19671 -55.7663 15.5662 -41.9669 0.683294 -45.8843 16.116 TIMING: 40747000 CPU: 19990, 0.00967019/step Wall: 19990, 0.00967019/step, 24.8551 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40747000 1836.6504 10418.3150 6849.2332 83.5677 -81180.9719 677.7788 0.0000 0.0000 24328.2193 -36987.2076 309.1662 -61315.4269 -36813.2787 310.7143 200.7579 216.1370 352495.6947 0.3220 0.6200 PRESSURE: 40747500 -338.493 -49.4238 133.89 -49.4238 -183.634 -53.5752 133.89 -53.5752 -218.025 GPRESSURE: 40747500 -257.957 -83.7628 115.473 -67.5775 -272.809 -86.0686 209.138 111.035 -149.801 PRESSAVG: 40747500 8.68433 -34.3257 31.5637 -34.3257 5.87254 20.0025 31.5637 20.0025 10.4323 GPRESSAVG: 40747500 7.60721 -33.5207 29.8445 -33.9867 7.72927 19.419 31.4519 21.3321 10.1813 TIMING: 40747500 CPU: 19994.7, 0.00953616/step Wall: 19994.7, 0.00953617/step, 24.5093 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40747500 1937.8397 10493.6140 6917.9441 85.0779 -81175.6274 571.4832 0.0000 0.0000 24220.6415 -36949.0270 307.7991 -61169.6685 -36771.2893 310.7284 -246.7174 -226.8555 353065.9335 8.3297 8.5059 PRESSURE: 40748000 -211.03 -187.582 531.867 -187.582 432.411 165.647 531.867 165.647 -750.683 GPRESSURE: 40748000 -223.81 -192.2 512.803 -92.1866 410.486 154.794 312.27 32.3057 -631.363 PRESSAVG: 40748000 -6.99509 -22.4474 38.2211 -22.4474 52.1445 -15.6392 38.2211 -15.6392 -12.5947 GPRESSAVG: 40748000 -6.4689 -22.1499 37.858 -24.1428 50.9494 -15.7211 36.7391 -17.6766 -12.3109 TIMING: 40748000 CPU: 19999.5, 0.00955989/step Wall: 19999.5, 0.00955989/step, 24.5689 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40748000 1886.5768 10509.1297 6947.3504 90.2966 -81183.5907 452.9829 0.0000 0.0000 24425.2683 -36871.9859 310.3995 -61297.2543 -36694.8614 310.3507 -176.4340 -148.2293 351340.7582 10.8516 10.7232 LDB: ============= START OF LOAD BALANCING ============== 20002.7 LDB: ============== END OF LOAD BALANCING =============== 20002.7 LDB: =============== DONE WITH MIGRATION ================ 20002.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20003.1 LDB: Largest compute 78 load 0.045737 is 13.9% of average load 0.329632 LDB: Average compute 0.012454 is 3.8% of average load 0.329632 LDB: TIME 20003.1 LOAD: AVG 0.329632 MAX 0.360284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20003.1 LOAD: AVG 0.329632 MAX 0.360284 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20003.1 LOAD: AVG 0.329632 MAX 0.348757 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20003.1 LDB: =============== DONE WITH MIGRATION ================ 20003.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40748500 -304.252 -207.435 243.441 -207.435 -92.6528 570.863 243.441 570.863 -265.444 GPRESSURE: 40748500 -338.992 -207.525 256.829 -144.819 -58.7403 425.769 163.67 597.432 -189.25 PRESSAVG: 40748500 55.7982 -56.762 -16.0638 -56.762 -26.1399 -5.06565 -16.0638 -5.06565 19.9879 GPRESSAVG: 40748500 56.7769 -57.6353 -16.3761 -56.3323 -28.0903 -5.81354 -15.4281 -4.52032 18.3453 TIMING: 40748500 CPU: 20004.4, 0.00968378/step Wall: 20004.4, 0.00968378/step, 24.886 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40748500 1921.9835 10370.1782 6889.6549 91.5755 -81185.5970 562.7294 0.0000 0.0000 24184.9789 -37164.4967 307.3459 -61349.4755 -36987.4654 310.3025 -220.7830 -195.6610 350967.4340 16.5487 15.6773 PRESSURE: 40749000 -172.918 -165.351 -10.4818 -165.351 -366.48 -216.663 -10.4818 -216.663 397.729 GPRESSURE: 40749000 -232.356 -162.039 -38.6737 -108.921 -294.237 -70.2966 29.7241 -215.913 486.24 PRESSAVG: 40749000 12.256 -26.1033 -28.335 -26.1033 46.5951 -56.7309 -28.335 -56.7309 1.80924 GPRESSAVG: 40749000 12.4619 -26.6678 -28.8699 -25.3352 46.3613 -57.9591 -28.9141 -57.2368 1.43458 TIMING: 40749000 CPU: 20009.2, 0.00971089/step Wall: 20009.2, 0.00971089/step, 24.9543 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40749000 1899.7616 10398.0071 6923.9316 98.5604 -81585.3761 755.3109 0.0000 0.0000 24216.7829 -37293.0216 307.7500 -61509.8045 -37116.4246 309.8183 -47.2230 -13.4508 349661.5538 20.2201 20.0859 PRESSURE: 40749500 187.459 184.728 201.178 184.728 -131.255 -224.084 201.178 -224.084 364.472 GPRESSURE: 40749500 190.723 241.944 88.616 152.685 -101.427 -253.428 241.125 -221.536 326.635 PRESSAVG: 40749500 -19.1836 -32.3782 18.6976 -32.3782 73.2756 16.0899 18.6976 16.0899 19.4804 GPRESSAVG: 40749500 -17.2283 -31.4409 17.7341 -32.8954 72.2705 16.4546 18.8547 16.914 20.0946 TIMING: 40749500 CPU: 20014, 0.00959411/step Wall: 20014, 0.00959411/step, 24.6529 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40749500 1897.8977 10308.3842 6877.4673 83.2834 -81533.9586 764.5280 0.0000 0.0000 24394.2397 -37208.1583 310.0052 -61602.3980 -37025.3217 309.6561 140.2252 138.6439 350763.3560 24.5241 25.0456 LDB: ============= START OF LOAD BALANCING ============== 20018.2 LDB: ============== END OF LOAD BALANCING =============== 20018.2 LDB: =============== DONE WITH MIGRATION ================ 20018.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20018.5 LDB: Largest compute 78 load 0.045263 is 13.7% of average load 0.329594 LDB: Average compute 0.012477 is 3.8% of average load 0.329594 LDB: TIME 20018.5 LOAD: AVG 0.329594 MAX 0.355941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20018.5 LOAD: AVG 0.329594 MAX 0.355941 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20018.5 LOAD: AVG 0.329594 MAX 0.348679 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20018.5 LDB: =============== DONE WITH MIGRATION ================ 20018.5 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 PRESSURE: 40750000 -116.774 1.95617 86.0385 1.95617 -151.846 643.348 86.0385 643.348 81.5951 GPRESSURE: 40750000 -217.791 -129.745 74.7377 -47.4929 0.711721 713.484 -12.0905 616.425 129.639 PRESSAVG: 40750000 58.0944 52.655 22.4493 52.655 -17.2693 13.4565 22.4493 13.4565 4.33762 GPRESSAVG: 40750000 57.1243 53.3711 22.6426 52.4766 -17.3354 12.0879 21.7445 12.0048 5.65983 TIMING: 40750000 CPU: 20018.9, 0.00969337/step Wall: 20018.9, 0.00969337/step, 24.9066 hours remaining, 3908.511719 MB of memory 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 1957.3411 10358.1491 6868.7698 83.0405 -81394.9728 684.6771 0.0000 0.0000 24642.9814 -36800.0137 313.1662 -61442.9951 -36618.4114 309.8987 -62.3418 -29.1470 351996.6644 15.0542 15.1496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40750000 WRITING VELOCITIES TO RESTART FILE AT STEP 40750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40750500 -226.483 298.234 238.682 298.234 -596.259 -158.539 238.682 -158.539 162.763 GPRESSURE: 40750500 -155.388 366.879 202.066 404.147 -528.039 -82.4222 204.486 -303.277 78.8187 PRESSAVG: 40750500 -59.5337 24.4706 -61.5697 24.4706 33.3641 23.0494 -61.5697 23.0494 0.135229 GPRESSAVG: 40750500 -59.9483 25.3502 -62.114 25.2144 33.1159 24.3117 -63.1292 22.7353 -0.0319114 TIMING: 40750500 CPU: 20023.8, 0.00985872/step Wall: 20023.8, 0.00985872/step, 25.3301 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40750500 1958.0998 10559.6117 6855.1780 84.1452 -81504.4276 668.6124 0.0000 0.0000 24403.1405 -36975.6399 310.1183 -61378.7804 -36802.0441 310.3158 -219.9928 -201.5362 352015.7413 -8.6781 -8.9548 PRESSURE: 40751000 -534.106 -114.368 68.6109 -114.368 344.188 -329.068 68.6109 -329.068 86.2681 GPRESSURE: 40751000 -490.101 -58.8906 101.666 61.4707 422.58 -103.605 85.7845 -259.274 16.5932 PRESSAVG: 40751000 -43.1992 58.2089 -7.70777 58.2089 35.578 -65.7762 -7.70777 -65.7762 5.92571 GPRESSAVG: 40751000 -42.9723 57.4412 -8.66315 58.1595 37.9162 -65.2946 -7.60805 -67.5428 5.44496 TIMING: 40751000 CPU: 20028.6, 0.00963483/step Wall: 20028.6, 0.00963483/step, 24.7535 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40751000 1923.1863 10304.7355 6911.7327 98.1162 -81640.3586 660.5678 0.0000 0.0000 24452.4673 -37289.5527 310.7451 -61742.0200 -37115.7211 309.4794 -34.5502 -16.9760 350145.8782 -0.5651 0.1296 LDB: ============= START OF LOAD BALANCING ============== 20033.7 LDB: ============== END OF LOAD BALANCING =============== 20033.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20033.7 LDB: ============= START OF LOAD BALANCING ============== 20034.1 LDB: Largest compute 2466 load 0.044384 is 13.5% of average load 0.329530 LDB: Average compute 0.012437 is 3.8% of average load 0.329530 LDB: TIME 20034.1 LOAD: AVG 0.32953 MAX 0.359192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20034.1 LOAD: AVG 0.32953 MAX 0.359192 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20034.1 LOAD: AVG 0.32953 MAX 0.348894 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20034.1 LDB: =============== DONE WITH MIGRATION ================ 20034.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40751500 -236.904 411.485 438.963 411.485 -702.434 -21.5349 438.963 -21.5349 -32.8755 GPRESSURE: 40751500 -198.82 398.039 236.12 258.225 -596.803 -189.369 392.383 12.5513 -125.287 PRESSAVG: 40751500 20.1249 -7.50153 13.7025 -7.50153 62.9363 -16.8133 13.7025 -16.8133 9.5454 GPRESSAVG: 40751500 18.7678 -7.61389 13.0945 -7.40669 62.4187 -15.5808 11.8227 -17.7889 9.59665 TIMING: 40751500 CPU: 20033.4, 0.00961472/step Wall: 20033.4, 0.00961472/step, 24.7005 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40751500 1932.5327 10269.2183 6854.3073 94.4819 -81178.9378 483.7721 0.0000 0.0000 24536.6172 -37008.0083 311.8145 -61544.6255 -36830.3726 309.0845 -324.0711 -306.9700 351426.3580 30.8689 30.2610 PRESSURE: 40752000 -563.734 -31.1887 271.264 -31.1887 -161.601 -145.985 271.264 -145.985 469.31 GPRESSURE: 40752000 -395.37 142.547 306.382 6.69387 -122.197 -140.943 204.261 -192.085 355.214 PRESSAVG: 40752000 2.5545 25.4556 -1.87441 25.4556 8.84093 11.6731 -1.87441 11.6731 -3.83185 GPRESSAVG: 40752000 3.78376 25.7901 -3.00497 24.4868 9.13403 9.40075 -0.317375 13.1816 -2.48416 TIMING: 40752000 CPU: 20038.2, 0.0096006/step Wall: 20038.2, 0.0096006/step, 24.6629 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40752000 1856.3839 10494.0071 6851.0542 87.6879 -81372.0317 407.6050 0.0000 0.0000 24565.0860 -37110.2077 312.1763 -61675.2937 -36926.5490 310.4723 -85.3416 -54.1175 350571.1432 2.5212 3.4779 PRESSURE: 40752500 543.082 -18 72.9748 -18 540.868 -11.2655 72.9748 -11.2655 142.855 GPRESSURE: 40752500 594.311 -32.9237 135.308 60.1211 452.898 24.3752 -16.044 -4.41587 254.472 PRESSAVG: 40752500 42.3824 16.6234 4.43708 16.6234 12.9889 15.7139 4.43708 15.7139 -4.07963 GPRESSAVG: 40752500 43.8796 16.1518 6.03835 14.9985 9.78543 16.0466 3.99177 15.88 -3.65582 TIMING: 40752500 CPU: 20043, 0.00956259/step Wall: 20043, 0.00956259/step, 24.5639 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40752500 1856.3189 10411.6268 6944.5685 90.6919 -81617.6516 863.9085 0.0000 0.0000 24325.7160 -37124.8211 309.1344 -61450.5370 -36949.4121 310.4309 408.9351 433.8937 349569.3629 17.0972 16.6697 LDB: ============= START OF LOAD BALANCING ============== 20049 LDB: ============== END OF LOAD BALANCING =============== 20049 LDB: =============== DONE WITH MIGRATION ================ 20049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20049.4 LDB: Largest compute 2466 load 0.042571 is 12.9% of average load 0.330621 LDB: Average compute 0.012449 is 3.8% of average load 0.330621 LDB: TIME 20049.4 LOAD: AVG 0.330621 MAX 0.351518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20049.4 LOAD: AVG 0.330621 MAX 0.351518 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20049.4 LOAD: AVG 0.330621 MAX 0.349469 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20049.4 LDB: =============== DONE WITH MIGRATION ================ 20049.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40753000 -135.803 -561.375 279.998 -561.375 -175.556 262.679 279.998 262.679 -627.67 GPRESSURE: 40753000 -274.764 -559.078 316.23 -274.503 -39.7956 182.763 199.032 246.74 -579.493 PRESSAVG: 40753000 -33.0978 39.7984 78.5357 39.7984 0.449284 -5.02575 78.5357 -5.02575 -12.5404 GPRESSAVG: 40753000 -34.4058 39.8532 75.8692 40.9556 3.36186 -5.27062 79.5697 -3.52449 -12.2574 TIMING: 40753000 CPU: 20047.8, 0.00956302/step Wall: 20047.8, 0.00956302/step, 24.5637 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40753000 1970.6677 10232.2296 6907.4660 93.3867 -81560.3107 562.9398 0.0000 0.0000 24393.7720 -37399.8489 309.9992 -61793.6210 -37215.3875 309.5548 -313.0097 -298.0174 351552.7288 -15.0630 -14.4338 PRESSURE: 40753500 -454.218 -233.579 -269.191 -233.579 161.495 82.7278 -269.191 82.7278 -720.571 GPRESSURE: 40753500 -436.422 -87.2816 -245.547 -124.865 114.789 126.626 -310.367 31.7626 -655.518 PRESSAVG: 40753500 28.5776 1.61996 61.8427 1.61996 -3.44609 -22.7858 61.8427 -22.7858 1.71679 GPRESSAVG: 40753500 29.122 1.59919 60.9739 -1.04775 -2.41304 -23.6379 61.5043 -22.8318 4.04221 TIMING: 40753500 CPU: 20052.6, 0.00953567/step Wall: 20052.6, 0.00953567/step, 24.4921 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40753500 1904.5456 10530.1063 6864.6704 99.9216 -81489.3574 545.6237 0.0000 0.0000 24350.5661 -37193.9239 309.4502 -61544.4900 -37019.0437 309.1575 -337.7647 -325.7172 351445.3781 8.9494 10.2504 PRESSURE: 40754000 101.855 142.255 44.7054 142.255 95.445 -54.0728 44.7054 -54.0728 -167.257 GPRESSURE: 40754000 66.3114 30.5862 -91.4024 268.303 173.142 -79.7757 -47.9182 -112.808 -159.612 PRESSAVG: 40754000 -49.8365 9.96135 -31.8978 9.96135 45.0568 27.9346 -31.8978 27.9346 21.1601 GPRESSAVG: 40754000 -48.5505 8.90425 -31.4659 9.84709 44.4338 30.417 -32.5114 28.6259 20.7994 TIMING: 40754000 CPU: 20057.4, 0.00961524/step Wall: 20057.4, 0.00961524/step, 24.6952 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40754000 1861.7199 10658.0525 6810.4001 93.5496 -81685.3131 698.4964 0.0000 0.0000 24448.6219 -37114.4727 310.6963 -61563.0947 -36951.2066 310.0923 10.0144 26.6137 351287.3913 5.4601 5.5609 PRESSURE: 40754500 -774.838 197.515 41.2266 197.515 -210.486 180.837 41.2266 180.837 726.187 GPRESSURE: 40754500 -662.229 82.1057 -105.381 178.236 -268.719 170.783 112.933 128.316 696.115 PRESSAVG: 40754500 15.2627 -10.2414 11.566 -10.2414 16.8923 43.2606 11.566 43.2606 7.97167 GPRESSAVG: 40754500 14.0357 -9.37049 9.78904 -10.036 15.3664 43.1083 13.2016 42.4374 9.41567 TIMING: 40754500 CPU: 20062.2, 0.0096086/step Wall: 20062.2, 0.0096086/step, 24.6767 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40754500 1913.1064 10563.3386 6919.1056 79.5900 -81122.5940 370.9994 0.0000 0.0000 24234.4802 -37041.9738 307.9749 -61276.4539 -36863.1760 310.9561 -86.3790 -78.2777 352282.9723 13.3755 12.9393 LDB: ============= START OF LOAD BALANCING ============== 20064.4 LDB: ============== END OF LOAD BALANCING =============== 20064.4 LDB: =============== DONE WITH MIGRATION ================ 20064.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20064.7 LDB: Largest compute 2466 load 0.043090 is 13.1% of average load 0.330046 LDB: Average compute 0.012425 is 3.8% of average load 0.330046 LDB: TIME 20064.7 LOAD: AVG 0.330046 MAX 0.353517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20064.7 LOAD: AVG 0.330046 MAX 0.353517 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20064.7 LOAD: AVG 0.330046 MAX 0.349488 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20064.7 LDB: =============== DONE WITH MIGRATION ================ 20064.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40755000 94.8535 -252.523 252.885 -252.523 -26.8683 -308.339 252.885 -308.339 273.765 GPRESSURE: 40755000 187.442 -285.266 278.521 -353.288 21.5777 -294.318 308.229 -222.576 143.91 PRESSAVG: 40755000 -70.9863 -12.5093 56.4193 -12.5093 37.291 5.96469 56.4193 5.96469 4.57815 GPRESSAVG: 40755000 -71.9256 -10.9297 56.8522 -12.4521 36.5327 6.52426 54.4466 5.41751 3.59729 TIMING: 40755000 CPU: 20067, 0.00963768/step Wall: 20067, 0.00963768/step, 24.7501 hours remaining, 3908.511719 MB of memory 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 1898.7489 10308.0680 6877.8848 86.4039 -81417.4284 639.0185 0.0000 0.0000 24449.8061 -37157.4983 310.7113 -61607.3044 -36973.8371 310.0901 113.9166 117.6435 351574.9363 -9.7057 -10.5985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40755000 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: 40755500 201.706 -101.306 -261.118 -101.306 -564.125 108.438 -261.118 108.438 -627.402 GPRESSURE: 40755500 172.485 -323.862 -278.238 -116.391 -516.648 70.3198 -106.5 25.466 -567.746 PRESSAVG: 40755500 -1.40824 -15.353 18.649 -15.353 -26.3531 51.5852 18.649 51.5852 -20.0005 GPRESSAVG: 40755500 -0.0754986 -16.0401 18.911 -16.1745 -25.6396 51.3399 20.1189 52.8488 -21.3961 TIMING: 40755500 CPU: 20071.8, 0.00961171/step Wall: 20071.8, 0.00961171/step, 24.6821 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40755500 1962.7559 10567.3083 6876.1156 75.4607 -81327.2087 653.4674 0.0000 0.0000 24356.1632 -36835.9377 309.5213 -61192.1009 -36663.8232 310.6054 -329.9402 -303.9696 351408.3329 -15.9206 -15.7037 PRESSURE: 40756000 432.437 -129.322 422.817 -129.322 75.9695 40.2949 422.817 40.2949 2.25163 GPRESSURE: 40756000 312.03 58.1957 260.012 -11.4596 203.622 195.592 213.306 16.3038 35.6335 PRESSAVG: 40756000 -14.1529 3.97423 50.7695 3.97423 21.4722 81.9068 50.7695 81.9068 -6.5439 GPRESSAVG: 40756000 -13.2105 4.24288 49.8097 5.066 20.0438 80.4315 50.258 84.39 -7.8637 TIMING: 40756000 CPU: 20076.6, 0.00956364/step Wall: 20076.6, 0.00956364/step, 24.5573 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40756000 1909.2730 10505.2382 6833.3539 94.6317 -81337.5589 662.5930 0.0000 0.0000 24520.3069 -36812.1622 311.6073 -61332.4691 -36642.6524 312.1390 170.2195 183.7617 350493.8815 0.2584 -0.3435 LDB: ============= START OF LOAD BALANCING ============== 20079.7 LDB: ============== END OF LOAD BALANCING =============== 20079.7 LDB: =============== DONE WITH MIGRATION ================ 20079.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20080.1 LDB: Largest compute 2561 load 0.046374 is 14.1% of average load 0.328546 LDB: Average compute 0.012455 is 3.8% of average load 0.328546 LDB: TIME 20080.1 LOAD: AVG 0.328546 MAX 0.354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20080.1 LOAD: AVG 0.328546 MAX 0.354 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20080.1 LOAD: AVG 0.328546 MAX 0.346464 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20080.1 LDB: =============== DONE WITH MIGRATION ================ 20080.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40756500 93.9749 30.2435 168.228 30.2435 11.8182 120.843 168.228 120.843 -63.7662 GPRESSURE: 40756500 190.776 -44.2827 -85.144 50.4601 140.364 82.8287 209.23 155.852 -223.576 PRESSAVG: 40756500 -27.7501 -9.72971 17.5098 -9.72971 27.1201 84.755 17.5098 84.755 -6.24276 GPRESSAVG: 40756500 -27.6804 -9.53607 16.8236 -9.83451 28.2607 84.5352 18.8203 84.6405 -5.78556 TIMING: 40756500 CPU: 20081.4, 0.00963188/step Wall: 20081.4, 0.00963188/step, 24.7312 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40756500 1935.7950 10473.1528 6853.1659 90.0871 -81759.6621 960.8047 0.0000 0.0000 24548.5697 -36898.0868 311.9664 -61446.6565 -36719.3550 311.4270 14.0090 35.8550 350414.0715 -2.2909 -1.7351 PRESSURE: 40757000 -221.848 93.0411 -60.8302 93.0411 178.587 257.319 -60.8302 257.319 -341.524 GPRESSURE: 40757000 -222.555 -18.5419 33.5028 -120.608 151.923 211.723 15.0858 13.757 -293.366 PRESSAVG: 40757000 -4.71995 31.9383 -34.7142 31.9383 14.874 22.0234 -34.7142 22.0234 2.93268 GPRESSAVG: 40757000 -4.11143 33.1123 -34.3866 29.8371 15.9948 22.2821 -32.8928 20.9927 3.22769 TIMING: 40757000 CPU: 20086.2, 0.00969749/step Wall: 20086.2, 0.00969749/step, 24.8983 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40757000 1930.7457 10412.7780 6896.6056 100.7350 -81501.5903 601.6968 0.0000 0.0000 24597.1019 -36961.9273 312.5832 -61559.0293 -36784.0468 311.3881 -128.2615 -121.3328 350825.2916 4.3623 5.0370 PRESSURE: 40757500 -436.925 139.153 524.694 139.153 -553.812 125.181 524.694 125.181 -468.668 GPRESSURE: 40757500 -435.392 166.078 445.13 36.0668 -515.467 35.179 285.661 9.38534 -463.741 PRESSAVG: 40757500 21.6634 78.0595 8.68873 78.0595 -31.3863 52.9594 8.68873 52.9594 -16.5032 GPRESSAVG: 40757500 19.7716 77.4578 8.73624 77.4907 -31.6312 51.5504 6.06212 53.306 -19.1327 TIMING: 40757500 CPU: 20091.1, 0.00967778/step Wall: 20091.1, 0.00967778/step, 24.8464 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40757500 1967.8174 10405.6581 6856.9074 92.7630 -81423.2354 634.8113 0.0000 0.0000 24219.7823 -37245.4959 307.7881 -61465.2782 -37072.6624 309.7558 -486.4686 -471.5333 352336.2155 -8.7420 -10.3308 LDB: ============= START OF LOAD BALANCING ============== 20095.2 LDB: ============== END OF LOAD BALANCING =============== 20095.2 LDB: =============== DONE WITH MIGRATION ================ 20095.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20095.6 LDB: Largest compute 77 load 0.043725 is 13.2% of average load 0.330828 LDB: Average compute 0.012468 is 3.8% of average load 0.330828 LDB: TIME 20095.6 LOAD: AVG 0.330828 MAX 0.353636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20095.6 LOAD: AVG 0.330828 MAX 0.353636 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20095.6 LOAD: AVG 0.330828 MAX 0.35026 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20095.6 LDB: =============== DONE WITH MIGRATION ================ 20095.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40758000 -197.547 3.04474 208.283 3.04474 -267.506 517.018 208.283 517.018 268.951 GPRESSURE: 40758000 -192.749 34.3539 341.593 125.085 -225.503 340.45 202.205 495.564 288.903 PRESSAVG: 40758000 58.1325 -10.1341 59.5517 -10.1341 -5.99575 48.1516 59.5517 48.1516 -0.811297 GPRESSAVG: 40758000 57.4955 -8.91691 59.5345 -8.98982 -6.85587 49.939 59.4485 48.2668 1.04784 TIMING: 40758000 CPU: 20095.9, 0.00963657/step Wall: 20095.9, 0.00963657/step, 24.7392 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40758000 1895.7695 10350.9636 6856.2563 80.6856 -81562.9774 675.5114 0.0000 0.0000 24535.6559 -37168.1351 311.8023 -61703.7910 -36981.0710 309.7544 -65.3674 -43.1162 350637.2853 17.1085 17.2292 PRESSURE: 40758500 593.511 -399.354 54.8338 -399.354 192.476 252.524 54.8338 252.524 51.4992 GPRESSURE: 40758500 557.149 -258.847 -50.5092 -250.054 184.591 96.2326 -135.616 132.395 168.73 PRESSAVG: 40758500 53.5498 -3.55114 7.56051 -3.55114 -26.4136 3.00723 7.56051 3.00723 11.1802 GPRESSAVG: 40758500 52.9119 -2.9933 9.36773 -1.82698 -24.6078 3.07871 7.0267 5.05462 10.1855 TIMING: 40758500 CPU: 20100.7, 0.00958019/step Wall: 20100.7, 0.00958018/step, 24.5931 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40758500 1854.8430 10394.1050 6930.4237 94.7850 -81728.9224 814.9965 0.0000 0.0000 24300.7208 -37339.0485 308.8167 -61639.7693 -37173.7147 309.8708 279.1619 303.4896 349730.7905 12.7721 12.8299 PRESSURE: 40759000 -514.529 -2.05338 188.301 -2.05338 233.91 -119.237 188.301 -119.237 -449.763 GPRESSURE: 40759000 -617.339 31.3258 41.9288 -117.404 346.178 -73.6172 157.538 -231.421 -299.808 PRESSAVG: 40759000 -23.8552 6.90802 47.794 6.90802 27.6608 -44.046 47.794 -44.046 12.6123 GPRESSAVG: 40759000 -21.9203 7.87144 47.0202 6.90331 28.461 -44.9599 46.5332 -44.6389 12.2202 TIMING: 40759000 CPU: 20105.5, 0.0097296/step Wall: 20105.5, 0.0097296/step, 24.9753 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40759000 1863.6628 10603.3746 6909.6713 92.0874 -82085.9144 851.0079 0.0000 0.0000 24271.2984 -37494.8120 308.4428 -61766.1104 -37306.0383 309.2316 -243.4607 -190.3229 349638.2909 5.4727 6.2536 LDB: ============= START OF LOAD BALANCING ============== 20110.6 LDB: ============== END OF LOAD BALANCING =============== 20110.6 LDB: =============== DONE WITH MIGRATION ================ 20110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20111 LDB: Largest compute 408 load 0.041748 is 12.6% of average load 0.330476 LDB: Average compute 0.012491 is 3.8% of average load 0.330476 LDB: TIME 20111 LOAD: AVG 0.330476 MAX 0.357026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20111 LOAD: AVG 0.330476 MAX 0.357026 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20111 LOAD: AVG 0.330476 MAX 0.3501 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20111 LDB: =============== DONE WITH MIGRATION ================ 20111 Info: useSync: 1 useProxySync: 0 PRESSURE: 40759500 -37.6276 137.07 86.5314 137.07 309.869 30.9394 86.5314 30.9394 348.377 GPRESSURE: 40759500 -34.3661 207.468 143.68 99.576 348.646 56.5075 0.823637 69.5909 362.684 PRESSAVG: 40759500 -6.61098 47.4169 -29.3258 47.4169 -17.3898 -6.46025 -29.3258 -6.46025 0.156248 GPRESSAVG: 40759500 -7.56711 46.7679 -30.2293 48.258 -17.2822 -8.83962 -29.876 -6.52539 0.201111 TIMING: 40759500 CPU: 20110.4, 0.0097254/step Wall: 20110.4, 0.0097254/step, 24.9632 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40759500 1926.3067 10463.9807 6854.3743 79.7555 -81976.9893 657.1431 0.0000 0.0000 24210.2269 -37785.2020 307.6667 -61995.4289 -37604.9537 308.2370 206.8729 225.6547 348465.8541 -7.9482 -8.2161 PRESSURE: 40760000 -290.079 11.5768 538.114 11.5768 -384.929 -141.688 538.114 -141.688 -313.305 GPRESSURE: 40760000 -164.096 -28.3136 660.028 -15.8019 -452.6 -223.724 222.327 -123.513 -330 PRESSAVG: 40760000 -40.9197 49.7753 -5.2299 49.7753 57.1403 -19.5864 -5.2299 -19.5864 -8.53214 GPRESSAVG: 40760000 -38.9735 46.51 -6.54639 50.826 55.3477 -18.4217 -5.86156 -20.7227 -7.6738 TIMING: 40760000 CPU: 20115.2, 0.009643/step Wall: 20115.2, 0.009643/step, 24.7504 hours remaining, 3908.511719 MB of memory 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 1908.7616 10367.3837 6870.7830 85.6180 -81444.1697 437.1258 0.0000 0.0000 24240.9472 -37533.5504 308.0571 -61774.4976 -37358.6568 307.4497 -329.4378 -315.5652 348805.2038 2.5628 2.9001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40760000 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: 40760500 -610.195 93.7285 -312.806 93.7285 -2.70059 270.567 -312.806 270.567 -76.1678 GPRESSURE: 40760500 -483.301 145.737 -437.169 74.7051 -125.334 307.036 23.9374 184.117 -56.4028 PRESSAVG: 40760500 -25.0177 30.6281 -27.0946 30.6281 44.1749 -6.53942 -27.0946 -6.53942 -7.98458 GPRESSAVG: 40760500 -23.6064 32.8626 -28.7158 30.1756 43.3652 -7.25523 -24.2628 -6.59576 -8.52201 TIMING: 40760500 CPU: 20120.2, 0.010028/step Wall: 20120.2, 0.010028/step, 25.7372 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40760500 1890.5925 10407.4884 6898.9267 86.9741 -81804.2666 520.7144 0.0000 0.0000 24271.0827 -37728.4877 308.4401 -61999.5705 -37544.9228 308.9051 -229.6877 -221.6793 349319.6458 3.7242 3.7456 LDB: ============= START OF LOAD BALANCING ============== 20126.3 LDB: ============== END OF LOAD BALANCING =============== 20126.3 LDB: =============== DONE WITH MIGRATION ================ 20126.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20126.7 LDB: Largest compute 2465 load 0.041277 is 12.5% of average load 0.330347 LDB: Average compute 0.012455 is 3.8% of average load 0.330347 LDB: TIME 20126.7 LOAD: AVG 0.330347 MAX 0.355797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20126.7 LOAD: AVG 0.330347 MAX 0.355797 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20126.7 LOAD: AVG 0.330347 MAX 0.348883 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20126.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20126.7 PRESSURE: 40761000 -419.041 274.091 308.387 274.091 -829.575 173.054 308.387 173.054 -612.249 GPRESSURE: 40761000 -295.693 38.2701 353.115 227.939 -791.822 106.996 171.749 186.933 -653.215 PRESSAVG: 40761000 -66.8216 -6.90275 0.397903 -6.90275 32.3218 -14.4573 0.397903 -14.4573 3.31213 GPRESSAVG: 40761000 -67.3344 -4.98484 0.957149 -6.82368 33.4567 -14.7084 -1.13561 -14.167 3.01892 TIMING: 40761000 CPU: 20125.1, 0.0096435/step Wall: 20125.1, 0.0096435/step, 24.749 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40761000 1961.6220 10337.7985 6872.6051 95.8367 -81604.5192 559.7762 0.0000 0.0000 24418.7181 -37358.1625 310.3162 -61776.8807 -37180.2691 308.0009 -620.2883 -580.2437 350257.3011 -10.3959 -10.2863 PRESSURE: 40761500 -218.066 -95.006 -6.43506 -95.006 -337.117 266.914 -6.43506 266.914 -722.725 GPRESSURE: 40761500 -261.426 -129.368 55.5281 132.055 -367.025 299.876 405.13 187.949 -613.608 PRESSAVG: 40761500 -23.5826 -26.0028 12.6129 -26.0028 30.1271 -5.34721 12.6129 -5.34721 -5.66858 GPRESSAVG: 40761500 -23.5453 -24.7966 13.223 -27.3993 30.7656 -6.02109 13.348 -4.46974 -5.4299 TIMING: 40761500 CPU: 20129.9, 0.00958198/step Wall: 20129.9, 0.00958198/step, 24.5897 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40761500 1908.8673 10464.9579 6885.1841 92.2295 -81537.3444 527.7008 0.0000 0.0000 24352.5093 -37305.8954 309.4749 -61658.4047 -37133.5352 309.3600 -425.9693 -414.0199 350845.9523 0.2920 0.5968 PRESSURE: 40762000 246.641 339.161 -387 339.161 269.654 -342.376 -387 -342.376 -303.89 GPRESSURE: 40762000 190.608 424.815 -139.018 222.014 414.161 -291.467 -198.122 -56.7291 -288.165 PRESSAVG: 40762000 23.1718 -13.4942 -4.22887 -13.4942 -10.4357 -59.5765 -4.22887 -59.5765 11.8949 GPRESSAVG: 40762000 22.2032 -14.3689 -3.90319 -11.4709 -11.1944 -60.4269 -4.88023 -57.5693 10.8867 TIMING: 40762000 CPU: 20134.7, 0.00958358/step Wall: 20134.7, 0.00958358/step, 24.5925 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40762000 1894.7819 10514.9566 6918.9738 99.0473 -81779.9198 900.0879 0.0000 0.0000 24471.0799 -36980.9923 310.9817 -61452.0722 -36795.4406 309.6897 70.8017 105.5346 350505.3577 8.2103 7.2985 PRESSURE: 40762500 -154.102 14.6833 -61.6445 14.6833 112.067 -229.699 -61.6445 -229.699 -357.427 GPRESSURE: 40762500 -175.453 -161.746 -93.9553 -28.3167 144.75 -123.047 -39.196 -229.148 -323.298 PRESSAVG: 40762500 -7.73168 56.0663 31.4056 56.0663 -26.846 -14.2387 31.4056 -14.2387 8.87178 GPRESSAVG: 40762500 -7.35826 55.9385 29.8215 55.4852 -27.3353 -14.0514 30.0077 -14.9594 7.99014 TIMING: 40762500 CPU: 20139.4, 0.00956847/step Wall: 20139.4, 0.00956847/step, 24.5524 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40762500 1903.3449 10523.3098 6904.6413 93.5983 -81513.2555 673.2198 0.0000 0.0000 24343.0043 -37072.1369 309.3541 -61415.1412 -36891.8644 310.2917 -133.1540 -118.0002 351031.5379 -8.5686 -8.9012 LDB: ============= START OF LOAD BALANCING ============== 20141.6 LDB: ============== END OF LOAD BALANCING =============== 20141.6 LDB: =============== DONE WITH MIGRATION ================ 20141.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20142 LDB: Largest compute 77 load 0.044158 is 13.4% of average load 0.329423 LDB: Average compute 0.012450 is 3.8% of average load 0.329423 LDB: TIME 20142 LOAD: AVG 0.329423 MAX 0.354088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20142 LOAD: AVG 0.329423 MAX 0.354088 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20142 LOAD: AVG 0.329423 MAX 0.348097 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20142 LDB: =============== DONE WITH MIGRATION ================ 20142 Info: useSync: 1 useProxySync: 0 PRESSURE: 40763000 -55.4379 399.546 182.743 399.546 -317.271 134.64 182.743 134.64 331.339 GPRESSURE: 40763000 -112.606 306.697 236.636 235.52 -131.765 240.602 176.844 -8.50025 250.75 PRESSAVG: 40763000 47.2254 54.9656 -16.313 54.9656 21.7339 0.350776 -16.313 0.350776 21.1091 GPRESSAVG: 40763000 45.8028 55.3699 -16.2422 52.6033 20.8825 -0.646767 -14.9989 0.613645 21.2159 TIMING: 40763000 CPU: 20144.3, 0.00967849/step Wall: 20144.3, 0.00967849/step, 24.8334 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40763000 1925.1878 10374.7875 6894.6778 89.9319 -81197.6978 388.6765 0.0000 0.0000 24369.5135 -37154.9228 309.6909 -61524.4363 -36982.0800 309.6755 -13.7902 2.1265 349521.9527 30.0228 29.3004 PRESSURE: 40763500 186.721 -82.0453 -558.598 -82.0453 554.935 -83.4203 -558.598 -83.4203 -221.188 GPRESSURE: 40763500 262.707 -85.0203 -480.287 -83.904 500.273 -136.715 -321.819 -63.1952 -140.57 PRESSAVG: 40763500 52.7753 6.7285 43.0113 6.7285 -5.58481 -26.4632 43.0113 -26.4632 27.9179 GPRESSAVG: 40763500 53.4148 7.4188 45.0002 7.09716 -5.24345 -25.8971 42.7328 -26.0015 27.9337 TIMING: 40763500 CPU: 20149.1, 0.00969218/step Wall: 20149.1, 0.00969218/step, 24.8672 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40763500 1931.2374 10404.0322 6874.4493 98.9124 -81308.5951 567.7283 0.0000 0.0000 24461.2786 -36970.9568 310.8571 -61432.2355 -36800.5795 310.5825 173.4895 207.4697 350274.5041 25.0361 25.3683 PRESSURE: 40764000 131.772 -62.1059 299.214 -62.1059 402.567 -51.687 299.214 -51.687 -382.929 GPRESSURE: 40764000 94.1734 -15.9693 88.576 -198.827 343.392 157.152 344.792 -273.284 -257.934 PRESSAVG: 40764000 15.1487 43.2166 39.767 43.2166 43.4376 -57.3336 39.767 -57.3336 30.1391 GPRESSAVG: 40764000 13.605 42.0098 39.9381 42.9168 45.049 -58.1759 40.1761 -55.165 28.4882 TIMING: 40764000 CPU: 20154, 0.00971359/step Wall: 20154, 0.00971359/step, 24.9208 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40764000 1899.9540 10580.4479 6872.0512 103.3059 -81595.7175 738.6338 0.0000 0.0000 24533.0476 -36868.2772 311.7692 -61401.3248 -36690.7136 311.1451 50.4699 59.8773 351746.6107 29.5751 29.0474 LDB: ============= START OF LOAD BALANCING ============== 20157.1 LDB: ============== END OF LOAD BALANCING =============== 20157.1 LDB: =============== DONE WITH MIGRATION ================ 20157.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20157.5 LDB: Largest compute 2561 load 0.044747 is 13.5% of average load 0.330736 LDB: Average compute 0.012457 is 3.8% of average load 0.330736 LDB: TIME 20157.5 LOAD: AVG 0.330736 MAX 0.354241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20157.5 LOAD: AVG 0.330736 MAX 0.354241 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20157.5 LOAD: AVG 0.330736 MAX 0.350168 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20157.5 LDB: =============== DONE WITH MIGRATION ================ 20157.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40764500 408.623 -174.045 -206.99 -174.045 -524.995 -61.7513 -206.99 -61.7513 811.294 GPRESSURE: 40764500 373.081 -63.9783 -116.221 -257.879 -262.102 -178.244 -132.141 -129.207 663.836 PRESSAVG: 40764500 -44.3057 10.1164 -3.33085 10.1164 101.206 -0.233228 -3.33085 -0.233228 -5.21107 GPRESSAVG: 40764500 -44.6498 8.73979 -3.02563 12.9424 101.655 -1.02572 -3.20729 -0.114499 -6.25781 TIMING: 40764500 CPU: 20158.8, 0.00972552/step Wall: 20158.8, 0.00972552/step, 24.95 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40764500 1918.2979 10529.0723 6852.3554 89.9502 -81359.0065 604.3870 0.0000 0.0000 24366.7278 -36998.2159 309.6555 -61364.9437 -36819.7421 310.9449 231.6405 258.2716 352356.9194 17.2299 16.9159 PRESSURE: 40765000 -146.854 170.34 -121.062 170.34 73.7812 -336.369 -121.062 -336.369 -28.4308 GPRESSURE: 40765000 -147.61 329.435 -90.6846 196.659 -17.8747 -313.252 30.207 -256.027 26.3589 PRESSAVG: 40765000 -34.9895 13.1892 6.17406 13.1892 -44.5556 26.0544 6.17406 26.0544 -25.591 GPRESSAVG: 40765000 -34.4776 12.1349 7.31211 10.5848 -44.9955 25.2127 8.88924 27.8008 -26.2234 TIMING: 40765000 CPU: 20163.7, 0.00964642/step Wall: 20163.7, 0.00964642/step, 24.7457 hours remaining, 3908.511719 MB of memory 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 1841.4271 10657.7565 6870.5652 94.7464 -81771.2499 670.3803 0.0000 0.0000 24270.5770 -37365.7973 308.4337 -61636.3743 -37190.7807 309.5759 -33.8345 -46.3754 349837.5877 -35.0454 -35.2322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40765000 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: 40765500 -50.075 113.838 -47.0468 113.838 -642.404 -186.804 -47.0468 -186.804 -71.5905 GPRESSURE: 40765500 -38.1904 140.374 48.8035 -32.5055 -578.63 -146.863 29.8239 -73.1497 -113.811 PRESSAVG: 40765500 -14.5057 -13.8056 -3.33861 -13.8056 -12.3428 -5.29997 -3.33861 -5.29997 -19.2097 GPRESSAVG: 40765500 -14.7209 -13.6643 -2.15937 -11.169 -12.1226 -4.95294 -4.87718 -7.11701 -17.5137 TIMING: 40765500 CPU: 20168.5, 0.0096978/step Wall: 20168.5, 0.0096978/step, 24.8762 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40765500 1845.0289 10352.4822 6844.9786 75.1019 -81565.9790 722.5924 0.0000 0.0000 24328.8851 -37396.9100 309.1746 -61725.7951 -37214.3353 309.5618 -254.6899 -243.5439 350088.3456 -15.3527 -14.7858 LDB: ============= START OF LOAD BALANCING ============== 20172.6 LDB: ============== END OF LOAD BALANCING =============== 20172.6 LDB: =============== DONE WITH MIGRATION ================ 20172.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20173 LDB: Largest compute 78 load 0.041793 is 12.6% of average load 0.330809 LDB: Average compute 0.012475 is 3.8% of average load 0.330809 LDB: TIME 20173 LOAD: AVG 0.330809 MAX 0.357348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20173 LOAD: AVG 0.330809 MAX 0.357348 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20173 LOAD: AVG 0.330809 MAX 0.350168 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20173 LDB: =============== DONE WITH MIGRATION ================ 20173 Info: useSync: 1 useProxySync: 0 PRESSURE: 40766000 -328.256 12.7018 46.6688 12.7018 118.984 48.5827 46.6688 48.5827 439.528 GPRESSURE: 40766000 -240.758 41.2005 13.3011 132.756 148.851 -26.546 35.162 135.505 382.403 PRESSAVG: 40766000 -21.6361 -65.159 32.681 -65.159 -0.358952 16.5614 32.681 16.5614 14.087 GPRESSAVG: 40766000 -22.4538 -65.5248 30.354 -66.1614 0.146165 17.0583 32.547 16.3603 15.5262 TIMING: 40766000 CPU: 20173.4, 0.00972083/step Wall: 20173.4, 0.00972084/step, 24.9339 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40766000 1854.0339 10485.3495 6804.9021 86.7854 -81235.1530 514.4951 0.0000 0.0000 24388.4487 -37101.1383 309.9316 -61489.5871 -36912.5531 309.5087 76.7517 96.8318 350688.1327 -2.6360 -2.2605 PRESSURE: 40766500 -188.594 -45.1248 -84.531 -45.1248 -285.028 -115.035 -84.531 -115.035 25.0078 GPRESSURE: 40766500 -215.705 77.0048 -175.737 -28.0746 -247.012 -67.2156 -79.7148 26.5732 68.8542 PRESSAVG: 40766500 12.4842 -31.6191 12.4368 -31.6191 -11.6366 -0.483469 12.4368 -0.483469 11.5663 GPRESSAVG: 40766500 10.6954 -30.9044 13.2355 -32.847 -10.9568 -3.43977 12.3183 0.738051 11.1362 TIMING: 40766500 CPU: 20178.2, 0.00957413/step Wall: 20178.2, 0.00957413/step, 24.5563 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40766500 1872.6189 10448.7407 6879.7884 90.2793 -81215.2157 338.9558 0.0000 0.0000 24531.9730 -37052.8596 311.7555 -61584.8326 -36869.6536 310.6350 -149.5380 -131.2876 350881.2120 4.1380 3.6249 PRESSURE: 40767000 363.114 -125.306 61.2667 -125.306 160.086 -0.292789 61.2667 -0.292789 40.1359 GPRESSURE: 40767000 276.192 -150.488 -126.332 -119.165 196.936 46.9895 92.2047 40.4231 233.963 PRESSAVG: 40767000 24.4945 11.0597 29.7284 11.0597 6.76242 20.9846 29.7284 20.9846 -12.9238 GPRESSAVG: 40767000 24.7769 10.88 30.5597 12.9949 5.56966 22.3248 30.0158 20.8057 -12.3227 TIMING: 40767000 CPU: 20183, 0.00960485/step Wall: 20183, 0.00960485/step, 24.6338 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40767000 1906.4447 10467.5725 6808.5735 95.1913 -81317.6387 607.9145 0.0000 0.0000 24426.6062 -37005.3360 310.4165 -61431.9421 -36827.7805 311.0326 187.7787 235.6971 350193.5014 6.1110 6.0080 LDB: ============= START OF LOAD BALANCING ============== 20188 LDB: ============== END OF LOAD BALANCING =============== 20188 LDB: =============== DONE WITH MIGRATION ================ 20188 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20188.4 LDB: Largest compute 2557 load 0.043889 is 13.3% of average load 0.329583 LDB: Average compute 0.012480 is 3.8% of average load 0.329583 LDB: TIME 20188.4 LOAD: AVG 0.329583 MAX 0.369198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20188.4 LOAD: AVG 0.329583 MAX 0.369198 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20188.4 LOAD: AVG 0.329583 MAX 0.348873 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20188.4 LDB: =============== DONE WITH MIGRATION ================ 20188.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40767500 -53.5411 -95.5845 -260.413 -95.5845 10.6831 -22.7839 -260.413 -22.7839 -293.49 GPRESSURE: 40767500 -117.242 -30.8135 -159.799 -146.222 -77.3345 -78.0948 -224.411 -105.076 -107.979 PRESSAVG: 40767500 -58.4185 -36.0121 -31.1773 -36.0121 55.2911 23.7703 -31.1773 23.7703 35.7465 GPRESSAVG: 40767500 -56.3639 -33.4923 -30.479 -36.7616 54.7327 25.0132 -33.1195 24.0354 35.1156 TIMING: 40767500 CPU: 20187.7, 0.00952239/step Wall: 20187.7, 0.00952239/step, 24.421 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40767500 1914.9796 10538.7186 6903.6742 92.0712 -81692.0920 723.0642 0.0000 0.0000 24210.0804 -37309.5038 307.6649 -61519.5842 -37131.3181 311.2682 -112.1160 -100.8517 349564.8785 10.8730 11.1615 PRESSURE: 40768000 179.688 -64.0348 68.2639 -64.0348 428.321 331.334 68.2639 331.334 -266.934 GPRESSURE: 40768000 220.616 45.8078 -96.8726 -278.16 327.692 191.397 -17.4914 159.806 -108.716 PRESSAVG: 40768000 -38.3671 -2.20168 36.3884 -2.20168 -1.3354 -34.6551 36.3884 -34.6551 13.9568 GPRESSAVG: 40768000 -37.2482 -3.35538 35.3954 -2.15663 -1.83238 -34.9634 33.8829 -36.3046 15.01 TIMING: 40768000 CPU: 20192.5, 0.0095482/step Wall: 20192.5, 0.0095482/step, 24.4858 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40768000 1880.1567 10702.0066 6849.0369 87.2675 -81641.5986 571.1604 0.0000 0.0000 24267.1769 -37284.7934 308.3904 -61551.9703 -37102.0778 309.0656 113.6915 146.5306 349826.6175 -8.5819 -8.0235 PRESSURE: 40768500 -102.013 155.457 -499.319 155.457 -39.0523 12.6667 -499.319 12.6667 183.046 GPRESSURE: 40768500 -9.05446 47.1961 -340.797 91.6545 -97.5891 20.2452 -253.428 28.3892 244.788 PRESSAVG: 40768500 -10.3434 23.894 -41.9787 23.894 9.32619 -9.99875 -41.9787 -9.99875 -14.336 GPRESSAVG: 40768500 -11.1828 22.0098 -41.166 23.1662 8.66449 -11.3245 -41.7081 -8.60737 -14.0859 TIMING: 40768500 CPU: 20197.3, 0.00954477/step Wall: 20197.3, 0.00954477/step, 24.4757 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40768500 1860.6483 10318.2916 6809.1587 92.3895 -81824.5217 738.8308 0.0000 0.0000 24272.0534 -37733.1495 308.4524 -62005.2029 -37556.6099 308.1899 13.9936 46.0481 349787.3429 -5.1177 -5.5347 LDB: ============= START OF LOAD BALANCING ============== 20203.3 LDB: ============== END OF LOAD BALANCING =============== 20203.3 LDB: =============== DONE WITH MIGRATION ================ 20203.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20203.7 LDB: Largest compute 78 load 0.043810 is 13.3% of average load 0.329690 LDB: Average compute 0.012468 is 3.8% of average load 0.329690 LDB: TIME 20203.7 LOAD: AVG 0.32969 MAX 0.353702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20203.7 LOAD: AVG 0.32969 MAX 0.353702 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20203.7 LOAD: AVG 0.32969 MAX 0.349043 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20203.7 LDB: =============== DONE WITH MIGRATION ================ 20203.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40769000 170.09 10.1301 -260.187 10.1301 -131.472 331.466 -260.187 331.466 -207.73 GPRESSURE: 40769000 351.222 -41.9623 -180.775 89.8325 -177.801 248.188 -287.524 217.406 -252.058 PRESSAVG: 40769000 -31.3573 -26.2764 22.3378 -26.2764 -2.64945 -13.2813 22.3378 -13.2813 15.2824 GPRESSAVG: 40769000 -29.3694 -24.3946 20.7588 -25.5959 -3.85146 -14.2495 24.6264 -13.4891 15.028 TIMING: 40769000 CPU: 20202.1, 0.00957205/step Wall: 20202.1, 0.00957205/step, 24.5443 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40769000 1954.4702 10339.2311 6845.5951 92.8827 -81578.7319 528.7290 0.0000 0.0000 24422.8283 -37394.9953 310.3685 -61817.8237 -37225.0169 308.5374 -56.3705 -26.2120 350995.2682 -6.2414 -6.0643 PRESSURE: 40769500 588.327 136.725 179.371 136.725 -176.766 -460.677 179.371 -460.677 204.869 GPRESSURE: 40769500 559.152 111.805 205.075 179.912 -42.4079 -340.072 130.361 -401.91 197.552 PRESSAVG: 40769500 101.202 -17.0889 23.6902 -17.0889 -90.7997 -12.5342 23.6902 -12.5342 -15.3847 GPRESSAVG: 40769500 101.183 -16.081 25.2456 -15.6854 -90.9461 -11.5968 20.5946 -13.3017 -15.7875 TIMING: 40769500 CPU: 20206.9, 0.00959147/step Wall: 20206.9, 0.00959147/step, 24.5928 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40769500 1872.4090 10381.4185 6834.2409 84.3494 -81401.6623 629.7596 0.0000 0.0000 24403.4067 -37196.0781 310.1217 -61599.4848 -37021.3797 309.1639 205.4766 238.0989 350407.6438 -1.6608 -1.8501 PRESSURE: 40770000 -503.838 194.393 163.349 194.393 231.488 -174.02 163.349 -174.02 420.964 GPRESSURE: 40770000 -335.348 124.139 156.146 205.001 149.624 -188.425 77.9914 -128.467 394.747 PRESSAVG: 40770000 0.37429 12.6678 3.43769 12.6678 21.1267 -12.3375 3.43769 -12.3375 19.7716 GPRESSAVG: 40770000 -0.257056 11.3874 1.95113 11.6048 21.8636 -14.0955 4.27334 -10.1945 21.0569 TIMING: 40770000 CPU: 20211.7, 0.00961689/step Wall: 20211.7, 0.00961689/step, 24.6566 hours remaining, 3908.511719 MB of memory 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 1892.9783 10387.2329 6871.4543 79.3595 -81445.6126 410.8044 0.0000 0.0000 24641.4611 -37162.3221 313.1469 -61803.7831 -36978.1185 310.1207 49.5379 69.6744 349745.8738 13.7575 14.2212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40770000 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: 40770500 23.7672 -143.551 -5.09718 -143.551 521.739 187.924 -5.09718 187.924 105.841 GPRESSURE: 40770500 -12.2381 -82.0336 -113.318 -77.4498 668.411 233.601 -76.6694 129.232 26.7114 PRESSAVG: 40770500 -38.2906 -1.70323 12.9261 -1.70323 75.6266 40.283 12.9261 40.283 18.334 GPRESSAVG: 40770500 -38.8858 -0.645512 11.8046 -1.99062 76.7636 39.4572 11.2189 40.8569 17.6248 TIMING: 40770500 CPU: 20216.5, 0.00967581/step Wall: 20216.5, 0.00967581/step, 24.8064 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40770500 1923.1092 10370.9679 6851.5581 83.9933 -81472.1443 806.0471 0.0000 0.0000 24429.2083 -37007.2604 310.4496 -61436.4687 -36826.2789 310.4712 217.1157 227.6282 351294.3067 18.5567 18.5009 LDB: ============= START OF LOAD BALANCING ============== 20218.7 LDB: ============== END OF LOAD BALANCING =============== 20218.7 LDB: =============== DONE WITH MIGRATION ================ 20218.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20219.1 LDB: Largest compute 2561 load 0.041656 is 12.6% of average load 0.330159 LDB: Average compute 0.012427 is 3.8% of average load 0.330159 LDB: TIME 20219.1 LOAD: AVG 0.330159 MAX 0.356983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20219.1 LOAD: AVG 0.330159 MAX 0.356983 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20219.1 LOAD: AVG 0.330159 MAX 0.349489 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20219.1 LDB: =============== DONE WITH MIGRATION ================ 20219.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40771000 343.466 76.4323 -98.5179 76.4323 -7.19381 117.863 -98.5179 117.863 1098.37 GPRESSURE: 40771000 351.045 203.301 -131.762 64.7681 31.1296 164.208 -211.319 64.7004 1066.89 PRESSAVG: 40771000 -6.67776 -37.454 5.99697 -37.454 51.8182 -3.1086 5.99697 -3.1086 15.1461 GPRESSAVG: 40771000 -6.86036 -38.0175 9.2139 -36.923 51.6154 -2.655 7.78852 -2.72878 15.1652 TIMING: 40771000 CPU: 20221.4, 0.00976495/step Wall: 20221.4, 0.00976495/step, 25.0335 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40771000 1886.9856 10418.7908 6911.6170 77.2378 -81334.7174 631.0006 0.0000 0.0000 24352.2675 -37056.8181 309.4718 -61409.0856 -36882.0136 310.3920 478.2154 483.0201 349026.9083 20.0955 19.9734 PRESSURE: 40771500 329.485 16.1787 -242.948 16.1787 125.53 -199.058 -242.948 -199.058 124.774 GPRESSURE: 40771500 349.912 -6.97338 -191.996 -79.4086 220.477 -133.254 -249.477 -171.988 55.192 PRESSAVG: 40771500 -25.5197 -34.7052 7.36013 -34.7052 0.881244 -9.5243 7.36013 -9.5243 5.1419 GPRESSAVG: 40771500 -23.8469 -35.0483 7.53145 -33.4493 1.19348 -8.31628 7.06504 -10.6369 5.84692 TIMING: 40771500 CPU: 20226.2, 0.00969917/step Wall: 20226.2, 0.00969917/step, 24.8636 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40771500 1859.9066 10478.9091 6877.8981 82.5238 -81473.6005 588.5943 0.0000 0.0000 24322.5544 -37263.2142 309.0942 -61585.7687 -37089.0819 310.7033 193.2629 208.5268 350211.6037 -6.4988 -5.6022 PRESSURE: 40772000 59.3853 282.425 -403.427 282.425 -245.152 -298.448 -403.427 -298.448 -264.231 GPRESSURE: 40772000 43.6951 385.76 -457.997 225.798 -236.347 -173.652 -303.818 -455.639 -170.75 PRESSAVG: 40772000 -15.6121 -25.5307 24.9644 -25.5307 34.6016 37.1478 24.9644 37.1478 -17.5351 GPRESSAVG: 40772000 -15.225 -25.4635 24.5901 -24.1735 34.1721 36.8946 25.268 36.2762 -15.9221 TIMING: 40772000 CPU: 20231.1, 0.00969093/step Wall: 20231.1, 0.00969093/step, 24.8411 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40772000 1943.8565 10419.8174 6879.5262 87.4002 -81503.7998 666.4744 0.0000 0.0000 24460.1313 -37046.5938 310.8425 -61506.7251 -36872.1888 309.4795 -149.9992 -121.1338 350246.6990 0.4848 1.0083 LDB: ============= START OF LOAD BALANCING ============== 20234.2 LDB: ============== END OF LOAD BALANCING =============== 20234.2 LDB: =============== DONE WITH MIGRATION ================ 20234.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20234.6 LDB: Largest compute 2561 load 0.046175 is 14.0% of average load 0.328718 LDB: Average compute 0.012471 is 3.8% of average load 0.328718 LDB: TIME 20234.6 LOAD: AVG 0.328718 MAX 0.359357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20234.6 LOAD: AVG 0.328718 MAX 0.359357 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20234.6 LOAD: AVG 0.328718 MAX 0.348161 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20234.6 LDB: =============== DONE WITH MIGRATION ================ 20234.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40772500 248.708 -89.7384 -63.1125 -89.7384 181.988 2.57009 -63.1125 2.57009 -60.004 GPRESSURE: 40772500 216.407 -163.246 -88.7346 -138.495 339.301 -2.57843 -15.7138 153.626 -114.714 PRESSAVG: 40772500 60.5634 -25.9114 1.3825 -25.9114 3.17096 -36.5245 1.3825 -36.5245 2.47971 GPRESSAVG: 40772500 61.3962 -24.4085 0.915787 -24.7768 2.88016 -36.9297 2.44923 -35.9402 1.04328 TIMING: 40772500 CPU: 20235.9, 0.00971837/step Wall: 20235.9, 0.00971837/step, 24.9101 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40772500 1812.2496 10440.4605 6887.6309 100.9935 -81355.0973 540.1154 0.0000 0.0000 24339.0702 -37234.5772 309.3041 -61573.6474 -37062.6421 310.2109 123.5640 146.9978 348777.5664 22.0713 21.7732 PRESSURE: 40773000 85.2915 -334.121 -15.0346 -334.121 -203.2 -116.571 -15.0346 -116.571 104.685 GPRESSURE: 40773000 211.042 -309.829 -114.817 -237.647 -193.193 -131.696 -66.5594 -300.818 37.0474 PRESSAVG: 40773000 -22.7125 -17.292 36.2058 -17.292 12.017 -25.1912 36.2058 -25.1912 5.3955 GPRESSAVG: 40773000 -21.6548 -16.542 36.6231 -17.1056 13.3695 -25.7571 35.8311 -24.701 3.79013 TIMING: 40773000 CPU: 20240.8, 0.00974093/step Wall: 20240.8, 0.00974093/step, 24.9665 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40773000 1840.6524 10406.1235 6868.0726 85.3010 -81555.5159 562.9246 0.0000 0.0000 24461.3879 -37331.0539 310.8585 -61792.4418 -37144.2059 309.0593 -4.4079 18.2988 348602.4055 -1.7667 -1.4984 PRESSURE: 40773500 538.946 -399.343 -110.481 -399.343 150.336 209.599 -110.481 209.599 1.92998 GPRESSURE: 40773500 425.541 -263.885 -76.503 -302.749 303.203 129.675 -152.705 85.4522 42.8777 PRESSAVG: 40773500 25.0808 -0.528298 19.9973 -0.528298 18.4703 -31.9573 19.9973 -31.9573 31.522 GPRESSAVG: 40773500 26.1412 0.803572 20.695 -0.720468 16.2568 -32.1622 17.5371 -30.7054 34.5409 TIMING: 40773500 CPU: 20245.7, 0.00970278/step Wall: 20245.7, 0.00970278/step, 24.8674 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40773500 1950.1292 10505.8366 6868.6862 99.3374 -81374.4667 552.9398 0.0000 0.0000 24327.1379 -37070.3997 309.1524 -61397.5376 -36898.0980 309.7075 230.4039 257.2073 349504.6346 25.0244 25.6463 LDB: ============= START OF LOAD BALANCING ============== 20249.8 LDB: ============== END OF LOAD BALANCING =============== 20249.8 LDB: =============== DONE WITH MIGRATION ================ 20249.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20250.2 LDB: Largest compute 2466 load 0.042097 is 12.7% of average load 0.330510 LDB: Average compute 0.012484 is 3.8% of average load 0.330510 LDB: TIME 20250.2 LOAD: AVG 0.33051 MAX 0.355491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20250.2 LOAD: AVG 0.33051 MAX 0.355491 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20250.2 LOAD: AVG 0.33051 MAX 0.349823 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20250.2 LDB: =============== DONE WITH MIGRATION ================ 20250.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40774000 500.652 91.8204 56.9882 91.8204 -44.8545 -4.10611 56.9882 -4.10611 -146.518 GPRESSURE: 40774000 606.498 94.2086 -79.2773 -246.401 -115.577 -108.398 -2.49917 -43.6777 -168.059 PRESSAVG: 40774000 -25.1104 -3.31674 46.3609 -3.31674 20.8367 2.98689 46.3609 2.98689 -1.34303 GPRESSAVG: 40774000 -23.6064 -5.74326 44.3299 -2.51239 20.3842 5.17379 47.1736 2.00623 -3.21869 TIMING: 40774000 CPU: 20250.5, 0.00966053/step Wall: 20250.5, 0.00966053/step, 24.7578 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40774000 1909.9400 10346.4957 6839.9274 96.4905 -81269.8953 684.4607 0.0000 0.0000 24273.9109 -37118.6701 308.4760 -61392.5810 -36939.3932 308.7830 103.0930 107.6204 349945.3387 -1.8722 -2.1470 PRESSURE: 40774500 -101.296 101.991 186.294 101.991 -57.8318 106.38 186.294 106.38 -440.091 GPRESSURE: 40774500 22.7828 258.231 77.6099 70.8787 -84.2795 29.3046 386.474 197.65 -456.699 PRESSAVG: 40774500 -57.7736 3.36988 22.108 3.36988 82.2809 8.79993 22.108 8.79993 16.5146 GPRESSAVG: 40774500 -58.3976 4.50045 21.1391 4.27851 84.3395 9.49363 22.0673 8.07705 15.6021 TIMING: 40774500 CPU: 20255.4, 0.00975563/step Wall: 20255.4, 0.00975563/step, 25.0001 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40774500 1918.8398 10350.3892 6854.3965 75.4629 -81257.7632 504.4455 0.0000 0.0000 24334.2972 -37219.9322 309.2434 -61554.2294 -37035.9808 309.4804 -199.7397 -172.7317 349976.3392 13.6740 13.8480 PRESSURE: 40775000 -580.261 65.5416 -98.0047 65.5416 -467.083 -168.801 -98.0047 -168.801 50.8258 GPRESSURE: 40775000 -545.158 96.2759 -175.048 61.7684 -259.511 -93.7282 -66.1294 -151.284 -126.303 PRESSAVG: 40775000 6.00151 -37.6315 18.8335 -37.6315 -22.4196 -1.73108 18.8335 -1.73108 -11.1644 GPRESSAVG: 40775000 6.61925 -38.3261 17.2895 -37.4237 -22.1678 -2.50665 19.1187 -1.67615 -10.9078 TIMING: 40775000 CPU: 20260.2, 0.00963438/step Wall: 20260.2, 0.00963438/step, 24.6881 hours remaining, 3908.511719 MB of memory 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 1897.8770 10499.8513 6864.8359 88.4396 -81568.8681 600.8104 0.0000 0.0000 24462.0906 -37154.9633 310.8674 -61617.0539 -36975.7712 309.6649 -332.1725 -310.3238 350359.3290 -9.1942 -8.8188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40775000 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 LDB: ============= START OF LOAD BALANCING ============== 20265.3 LDB: ============== END OF LOAD BALANCING =============== 20265.3 LDB: =============== DONE WITH MIGRATION ================ 20265.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20265.7 LDB: Largest compute 2667 load 0.042994 is 13.1% of average load 0.328670 LDB: Average compute 0.012464 is 3.8% of average load 0.328670 LDB: TIME 20265.7 LOAD: AVG 0.32867 MAX 0.347058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20265.7 LOAD: AVG 0.32867 MAX 0.347058 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20265.7 LOAD: AVG 0.32867 MAX 0.347058 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20265.7 LDB: =============== DONE WITH MIGRATION ================ 20265.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40775500 253.347 46.395 9.14176 46.395 144.338 15.8993 9.14176 15.8993 519.946 GPRESSURE: 40775500 258.322 382.659 21.9684 146.876 209.086 -4.35061 -107.39 -12.2717 439.614 PRESSAVG: 40775500 -13.819 -12.5755 -6.39679 -12.5755 18.1584 -23.6889 -6.39679 -23.6889 6.75017 GPRESSAVG: 40775500 -14.8231 -10.7548 -5.58652 -11.4909 17.6046 -21.3844 -8.65822 -22.822 5.71154 TIMING: 40775500 CPU: 20265, 0.00969778/step Wall: 20265, 0.00969778/step, 24.8492 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40775500 1900.9365 10452.8930 6821.4614 82.0419 -81319.5262 594.5845 0.0000 0.0000 24484.9729 -36982.6360 311.1582 -61467.6089 -36804.8048 310.3302 305.8773 302.3406 349679.6004 3.6965 2.8310 PRESSURE: 40776000 366.306 -107.521 -117.726 -107.521 -165.964 83.7897 -117.726 83.7897 -113.145 GPRESSURE: 40776000 276.852 -23.0209 -3.07434 -105.822 -130.737 -16.2673 -123.944 0.483453 -44.8983 PRESSAVG: 40776000 -13.6621 -10.0657 9.91596 -10.0657 5.10142 43.7651 9.91596 43.7651 -8.49995 GPRESSAVG: 40776000 -13.0608 -11.4405 10.2999 -10.9438 3.03376 43.9659 10.4838 46.2331 -8.97264 TIMING: 40776000 CPU: 20269.8, 0.00963064/step Wall: 20269.8, 0.00963064/step, 24.6758 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40776000 1870.1280 10470.6292 6882.3771 81.2040 -81327.7201 572.0787 0.0000 0.0000 24625.2008 -36826.1024 312.9403 -61451.3032 -36647.1810 311.0234 29.0659 33.7387 351254.7921 -5.6869 -6.3332 PRESSURE: 40776500 146.194 134.977 -321.948 134.977 -571.313 74.6688 -321.948 74.6688 522.425 GPRESSURE: 40776500 66.5873 51.7233 -108.902 289.868 -447.905 267.557 -314.369 16.2473 443.889 PRESSAVG: 40776500 -68.486 -13.9153 8.83587 -13.9153 127.118 8.58232 8.83587 8.58232 23.347 GPRESSAVG: 40776500 -69.6527 -14.3265 8.73748 -13.5281 127.446 9.87717 9.17735 9.93943 23.2481 TIMING: 40776500 CPU: 20274.7, 0.00961229/step Wall: 20274.7, 0.00961229/step, 24.6275 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40776500 1876.0607 10394.9573 6872.6106 92.4466 -81272.1598 587.4523 0.0000 0.0000 24422.6618 -37025.9705 310.3664 -61448.6323 -36848.3589 311.3871 32.4352 20.8570 349854.1568 27.3262 27.0139 LDB: ============= START OF LOAD BALANCING ============== 20280.7 LDB: ============== END OF LOAD BALANCING =============== 20280.7 LDB: =============== DONE WITH MIGRATION ================ 20280.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20281.1 LDB: Largest compute 2466 load 0.043461 is 13.1% of average load 0.331354 LDB: Average compute 0.012468 is 3.8% of average load 0.331354 LDB: TIME 20281.1 LOAD: AVG 0.331354 MAX 0.353911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20281.1 LOAD: AVG 0.331354 MAX 0.353911 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20281.1 LOAD: AVG 0.331354 MAX 0.3495 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20281.1 LDB: =============== DONE WITH MIGRATION ================ 20281.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40777000 -861.284 -332.379 191.01 -332.379 -327.446 -156.154 191.01 -156.154 187.554 GPRESSURE: 40777000 -730.098 -178.661 404.853 -160.964 -243.635 -208.788 186.149 -150.286 138.938 PRESSAVG: 40777000 -69.9838 15.3318 12.9168 15.3318 96.8279 10.2298 12.9168 10.2298 21.9439 GPRESSAVG: 40777000 -68.4661 15.7617 11.3548 17.9632 97.1808 8.585 14.6374 11.1077 21.6986 TIMING: 40777000 CPU: 20279.5, 0.00965539/step Wall: 20279.5, 0.0096554/step, 24.7366 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40777000 1947.1313 10468.5935 6845.8911 96.4207 -81139.0316 413.5720 0.0000 0.0000 24495.6783 -36871.7446 311.2943 -61367.4230 -36689.8896 311.3085 -333.7252 -278.2648 350652.6935 16.2627 16.8044 PRESSURE: 40777500 -31.5538 7.28102 164.228 7.28102 328.804 -567.449 164.228 -567.449 367.4 GPRESSURE: 40777500 111.973 -11.5533 23.14 105.372 284.789 -568.832 169.711 -463.188 324.533 PRESSAVG: 40777500 -109.27 8.54946 -24.5883 8.54946 59.1567 -44.6829 -24.5883 -44.6829 19.2169 GPRESSAVG: 40777500 -109.868 6.80073 -25.2419 7.18936 58.093 -45.9909 -23.4933 -43.5238 19.997 TIMING: 40777500 CPU: 20284.3, 0.00967373/step Wall: 20284.3, 0.00967373/step, 24.7822 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40777500 1934.7823 10586.9688 6873.9719 92.7111 -81111.4660 556.9848 0.0000 0.0000 24382.5111 -36683.5360 309.8561 -61066.0471 -36507.0453 312.7302 221.5500 240.4317 351242.7421 -10.2987 -10.5926 PRESSURE: 40778000 -83.9627 -286.772 160.528 -286.772 56.0403 46.7628 160.528 46.7628 -20.1198 GPRESSURE: 40778000 -178.375 -359.788 193.282 -214.534 81.7863 -89.6845 21.3225 -58.8713 108.799 PRESSAVG: 40778000 -30.6361 11.9312 11.0932 11.9312 8.63038 -39.5502 11.0932 -39.5502 19.5449 GPRESSAVG: 40778000 -28.5464 11.2887 11.938 12.1973 11.1465 -36.596 9.90383 -40.8672 20.0956 TIMING: 40778000 CPU: 20289.1, 0.00966141/step Wall: 20289.1, 0.00966141/step, 24.7493 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40778000 1865.4833 10642.8899 6849.9878 82.5014 -81376.6177 408.5717 0.0000 0.0000 24576.1067 -36951.0767 312.3164 -61527.1834 -36780.2700 311.4128 -16.0141 4.0703 350914.0427 -0.8203 0.8986 PRESSURE: 40778500 194.303 -403.05 196.517 -403.05 311.23 -21.1889 196.517 -21.1889 -172.992 GPRESSURE: 40778500 289.166 -162.146 181.72 -499.137 228.885 -164.224 128.397 188.402 -214.246 PRESSAVG: 40778500 2.6332 -47.2665 23.2091 -47.2665 1.58824 23.0579 23.2091 23.0579 10.2358 GPRESSAVG: 40778500 1.48635 -46.2169 20.3311 -46.5533 1.82594 22.0073 23.6867 23.3769 8.14488 TIMING: 40778500 CPU: 20294, 0.0096388/step Wall: 20294, 0.0096388/step, 24.69 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40778500 1888.2119 10578.8954 6854.9901 92.8052 -81489.8404 683.1802 0.0000 0.0000 24394.6799 -36997.0779 310.0108 -61391.7578 -36820.7912 311.0073 110.8466 101.2679 351025.3580 4.8191 3.8191 LDB: ============= START OF LOAD BALANCING ============== 20296.2 LDB: ============== END OF LOAD BALANCING =============== 20296.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20296.2 LDB: ============= START OF LOAD BALANCING ============== 20296.5 LDB: Largest compute 77 load 0.043083 is 13.1% of average load 0.330116 LDB: Average compute 0.012460 is 3.8% of average load 0.330116 LDB: TIME 20296.5 LOAD: AVG 0.330116 MAX 0.354593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20296.5 LOAD: AVG 0.330116 MAX 0.354593 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20296.5 LOAD: AVG 0.330116 MAX 0.34943 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20296.6 LDB: =============== DONE WITH MIGRATION ================ 20296.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40779000 160.603 -23.3418 470.737 -23.3418 158.117 15.9609 470.737 15.9609 128.803 GPRESSURE: 40779000 196.178 159.501 407.025 64.0617 223.874 72.6305 436.078 30.3131 49.802 PRESSAVG: 40779000 -29.0686 -43.6894 -11.222 -43.6894 56.0107 -13.6465 -11.222 -13.6465 -11.1133 GPRESSAVG: 40779000 -30.1372 -41.5889 -10.2517 -44.9128 56.1468 -11.0972 -10.5255 -15.3091 -9.67586 TIMING: 40779000 CPU: 20298.8, 0.00965833/step Wall: 20298.8, 0.00965833/step, 24.7388 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40779000 1946.7953 10458.6261 6871.0453 80.6547 -81915.0817 844.1934 0.0000 0.0000 24485.8314 -37227.9355 311.1691 -61713.7669 -37047.4558 310.4882 149.1744 156.6179 349684.0879 5.2763 5.4446 PRESSURE: 40779500 88.0663 -534.981 -123.321 -534.981 -60.931 384.246 -123.321 384.246 -78.1065 GPRESSURE: 40779500 39.2977 -482.545 -33.0812 -552.502 0.41592 335.041 -118.664 422.923 -25.6694 PRESSAVG: 40779500 -38.6382 -19.0551 -15.0108 -19.0551 22.6758 -25.6195 -15.0108 -25.6195 2.51507 GPRESSAVG: 40779500 -38.9048 -21.6076 -14.7292 -17.7792 23.1711 -26.6511 -12.4922 -27.5727 3.03661 TIMING: 40779500 CPU: 20303.6, 0.00969328/step Wall: 20303.6, 0.00969328/step, 24.8269 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40779500 1878.2896 10398.7720 6884.6128 100.3510 -81350.5737 536.0606 0.0000 0.0000 24558.9697 -36993.5179 312.0986 -61552.4876 -36814.0439 310.7602 -16.9904 4.6814 349593.5930 -4.4824 -4.2324 PRESSURE: 40780000 -60.4968 123.478 303.936 123.478 -348.574 -72.3395 303.936 -72.3395 276.086 GPRESSURE: 40780000 43.0583 90.3997 338.22 207.53 -379.729 -71.6842 273.823 -210.177 254.744 PRESSAVG: 40780000 -46.121 22.6928 -38.2269 22.6928 24.212 16.0635 -38.2269 16.0635 14.5999 GPRESSAVG: 40780000 -47.4669 25.8713 -38.5852 21.1588 23.6272 15.7533 -38.6099 16.1687 14.7908 TIMING: 40780000 CPU: 20308.5, 0.00973308/step Wall: 20308.5, 0.00973308/step, 24.9275 hours remaining, 3908.511719 MB of memory 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 1878.2591 10295.4372 6861.5595 79.6991 -81682.7893 637.1261 0.0000 0.0000 24605.6227 -37325.0856 312.6915 -61930.7083 -37136.5347 310.8161 -44.3281 -27.3089 349027.9035 -2.4364 -3.0163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40780000 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 LDB: ============= START OF LOAD BALANCING ============== 20311.8 LDB: ============== END OF LOAD BALANCING =============== 20311.8 LDB: =============== DONE WITH MIGRATION ================ 20311.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20312.2 LDB: Largest compute 2553 load 0.043420 is 13.2% of average load 0.329822 LDB: Average compute 0.012473 is 3.8% of average load 0.329822 LDB: TIME 20312.2 LOAD: AVG 0.329822 MAX 0.359301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20312.2 LOAD: AVG 0.329822 MAX 0.359301 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20312.2 LOAD: AVG 0.329822 MAX 0.349367 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20312.2 LDB: =============== DONE WITH MIGRATION ================ 20312.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40780500 -256.929 48.7796 -59.3998 48.7796 150.954 44.5801 -59.3998 44.5801 -66.3862 GPRESSURE: 40780500 -204.742 28.8628 52.8009 31.2008 106.352 -27.3977 -107.447 46.2192 1.93007 PRESSAVG: 40780500 3.11452 42.0604 -36.7715 42.0604 30.0152 -9.32169 -36.7715 -9.32169 -11.4933 GPRESSAVG: 40780500 3.30884 42.0029 -35.9119 41.8985 30.027 -7.69277 -38.394 -11.4376 -10.6492 TIMING: 40780500 CPU: 20313.4, 0.0098597/step Wall: 20313.4, 0.0098597/step, 25.2504 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40780500 1900.8668 10568.5566 6870.9041 86.6065 -81633.7486 593.1933 0.0000 0.0000 24298.4736 -37315.1477 308.7882 -61613.6213 -37132.1874 309.4588 -57.4540 -32.1534 348903.5666 7.2122 7.5622 PRESSURE: 40781000 48.9305 75.9538 -53.1111 75.9538 -286.546 -88.2135 -53.1111 -88.2135 270.167 GPRESSURE: 40781000 -71.2323 159.061 20.0173 127.43 -186.559 -87.7501 159.513 34.4104 322.549 PRESSAVG: 40781000 17.0121 92.1784 -10.6295 92.1784 -66.0035 35.1045 -10.6295 35.1045 -16.8415 GPRESSAVG: 40781000 16.9313 92.596 -11.0591 92.6575 -66.8796 34.0309 -7.78404 34.7816 -15.2983 TIMING: 40781000 CPU: 20318.2, 0.00949775/step Wall: 20318.2, 0.00949775/step, 24.3222 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40781000 1935.1334 10458.8504 6861.0604 94.7070 -81166.4558 379.0662 0.0000 0.0000 24613.4576 -36824.1807 312.7910 -61437.6383 -36650.3931 310.9664 10.8503 21.5860 350207.2029 -21.9443 -21.7489 PRESSURE: 40781500 394.113 13.4462 -134.821 13.4462 638.69 13.057 -134.821 13.057 951.717 GPRESSURE: 40781500 447.593 -74.1901 -99.4407 85.1541 578.71 6.02919 14.6345 57.1043 1027.65 PRESSAVG: 40781500 75.0044 18.9419 49.1843 18.9419 -81.9184 -42.9991 49.1843 -42.9991 5.80506 GPRESSAVG: 40781500 75.4874 17.2469 50.4825 20.0555 -80.8979 -43.041 50.8969 -43.3537 6.53802 TIMING: 40781500 CPU: 20323, 0.00954182/step Wall: 20323, 0.00954182/step, 24.4337 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40781500 1850.8791 10422.6035 6864.7283 87.2623 -81262.3748 655.0980 0.0000 0.0000 24488.4597 -36893.3437 311.2025 -61381.8035 -36709.5655 311.2364 661.5067 684.6497 348621.0910 -0.3697 0.3758 LDB: ============= START OF LOAD BALANCING ============== 20327.1 LDB: ============== END OF LOAD BALANCING =============== 20327.1 LDB: =============== DONE WITH MIGRATION ================ 20327.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20327.5 LDB: Largest compute 2662 load 0.042635 is 13.0% of average load 0.328731 LDB: Average compute 0.012434 is 3.8% of average load 0.328731 LDB: TIME 20327.5 LOAD: AVG 0.328731 MAX 0.359265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20327.5 LOAD: AVG 0.328731 MAX 0.359265 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20327.5 LOAD: AVG 0.328731 MAX 0.347457 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20327.5 LDB: =============== DONE WITH MIGRATION ================ 20327.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40782000 -466.974 -108.517 -200.579 -108.517 86.7176 8.42279 -200.579 8.42279 370.714 GPRESSURE: 40782000 -406.149 -226.539 -237.217 -189.773 230.18 -292.063 -155.551 133.621 268.151 PRESSAVG: 40782000 -42.6515 -9.05125 24.8841 -9.05125 37.6084 9.07401 24.8841 9.07401 9.4713 GPRESSAVG: 40782000 -41.5838 -8.74628 24.2592 -10.3205 36.9759 7.33985 24.1209 8.47549 8.18891 TIMING: 40782000 CPU: 20327.8, 0.009648/step Wall: 20327.8, 0.009648/step, 24.7042 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40782000 1885.4254 10360.2665 6846.0518 88.1252 -80988.1056 559.8179 0.0000 0.0000 24376.7917 -36871.6272 309.7834 -61248.4189 -36706.0000 311.1360 -3.1805 30.7272 351276.2233 1.4761 1.1937 PRESSURE: 40782500 43.0647 246.124 -92.7412 246.124 -545.413 -239.928 -92.7412 -239.928 -183.082 GPRESSURE: 40782500 -21.1187 178.808 -38.5672 -27.1141 -298.424 -150.892 -230.09 -294.343 -283.944 PRESSAVG: 40782500 -69.7303 -15.4526 -3.91444 -15.4526 41.2005 18.2604 -3.91444 18.2604 16.048 GPRESSAVG: 40782500 -69.4106 -15.6223 -5.02874 -13.3877 41.5751 16.8195 -4.75049 19.1747 17.3771 TIMING: 40782500 CPU: 20332.6, 0.00955022/step Wall: 20332.6, 0.00955022/step, 24.4525 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40782500 1903.3824 10524.0257 6894.9952 88.5843 -81274.0406 591.1323 0.0000 0.0000 24371.5666 -36900.3541 309.7170 -61271.9207 -36724.4194 310.4312 -228.4768 -201.1620 350353.1475 -4.1606 -3.4861 PRESSURE: 40783000 -86.3149 -153.675 299.794 -153.675 133.669 -118.034 299.794 -118.034 919.683 GPRESSURE: 40783000 -52.9157 -78.9347 279.445 -133.92 179.735 -66.5694 52.4994 -146.22 847.075 PRESSAVG: 40783000 -11.1504 23.9152 -87.3787 23.9152 63.6532 -15.7735 -87.3787 -15.7735 -6.69357 GPRESSAVG: 40783000 -9.66833 24.7547 -87.0795 27.1019 64.7236 -15.9908 -86.7046 -15.1284 -6.2485 TIMING: 40783000 CPU: 20337.3, 0.00957323/step Wall: 20337.3, 0.00957323/step, 24.5101 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40783000 1860.7475 10381.9079 6923.6707 94.3554 -81623.4578 819.2231 0.0000 0.0000 24528.5282 -37015.0250 311.7117 -61543.5533 -36831.3447 311.3192 322.3457 324.6314 350323.6272 15.2697 16.2689 LDB: ============= START OF LOAD BALANCING ============== 20342.4 LDB: ============== END OF LOAD BALANCING =============== 20342.4 LDB: =============== DONE WITH MIGRATION ================ 20342.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20342.8 LDB: Largest compute 77 load 0.048760 is 14.8% of average load 0.329641 LDB: Average compute 0.012429 is 3.8% of average load 0.329641 LDB: TIME 20342.8 LOAD: AVG 0.329641 MAX 0.355997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20342.8 LOAD: AVG 0.329641 MAX 0.355997 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20342.8 LOAD: AVG 0.329641 MAX 0.34896 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20342.8 LDB: =============== DONE WITH MIGRATION ================ 20342.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40783500 -368.235 -56.7121 -154.074 -56.7121 -233.785 153.334 -154.074 153.334 -197.623 GPRESSURE: 40783500 -286.673 38.6841 -81.5345 197.354 -296.35 74.2603 -245.2 400.626 -122.915 PRESSAVG: 40783500 -48.2695 -18.3978 -37.6862 -18.3978 10.6048 77.6191 -37.6862 77.6191 5.62748 GPRESSAVG: 40783500 -48.6002 -19.4695 -39.0488 -18.8905 10.3764 77.0833 -38.8581 77.8686 5.78554 TIMING: 40783500 CPU: 20342.2, 0.0096564/step Wall: 20342.2, 0.0096564/step, 24.7217 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40783500 1896.6519 10535.7814 6841.6550 90.0266 -81513.0655 689.5992 0.0000 0.0000 24559.1054 -36900.2461 312.1003 -61459.3514 -36726.8294 310.4134 -266.5480 -235.3130 350694.6585 -10.6791 -10.8127 PRESSURE: 40784000 242.955 355.645 -30.6158 355.645 11.6733 -469.161 -30.6158 -469.161 -401.133 GPRESSURE: 40784000 247.486 431.036 -100.215 17.1717 132.509 -497.517 -53.9145 -256.312 -476.883 PRESSAVG: 40784000 -1.1838 30.1554 -40.9257 30.1554 -24.4716 41.7449 -40.9257 41.7449 3.39377 GPRESSAVG: 40784000 -2.33244 29.265 -41.531 29.1056 -24.425 42.0198 -38.4758 41.5653 2.7037 TIMING: 40784000 CPU: 20347, 0.00956285/step Wall: 20347, 0.00956285/step, 24.4809 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40784000 1925.7938 10374.2652 6913.4478 93.7627 -81759.6449 644.9684 0.0000 0.0000 24437.0068 -37370.4004 310.5487 -61807.4072 -37191.2975 309.9792 -48.8348 -32.2960 349761.6013 -7.4206 -8.0179 PRESSURE: 40784500 533.337 196.685 -110.465 196.685 29.9397 -149.983 -110.465 -149.983 -122.963 GPRESSURE: 40784500 567.662 190.865 -28.5026 167.271 67.9021 -79.2993 -116.976 74.5658 -59.3368 PRESSAVG: 40784500 3.7093 -25.0077 31.7624 -25.0077 43.899 4.9391 31.7624 4.9391 36.8778 GPRESSAVG: 40784500 2.84086 -23.9443 33.0776 -26.9305 45.2811 4.15232 29.3483 5.29522 35.8903 TIMING: 40784500 CPU: 20351.7, 0.00956519/step Wall: 20351.7, 0.00956519/step, 24.4855 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40784500 1876.0015 10339.6954 6946.4025 99.8395 -81481.5449 634.9828 0.0000 0.0000 24439.5336 -37145.0896 310.5808 -61584.6232 -36961.9975 309.2378 146.7714 192.0758 349691.1966 28.1621 28.0041 LDB: ============= START OF LOAD BALANCING ============== 20357.8 LDB: ============== END OF LOAD BALANCING =============== 20357.8 LDB: =============== DONE WITH MIGRATION ================ 20357.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20358.1 LDB: Largest compute 2561 load 0.045020 is 13.6% of average load 0.330752 LDB: Average compute 0.012460 is 3.8% of average load 0.330752 LDB: TIME 20358.1 LOAD: AVG 0.330752 MAX 0.367154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20358.2 LOAD: AVG 0.330752 MAX 0.367154 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20358.2 LOAD: AVG 0.330752 MAX 0.350297 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20358.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20358.2 WRITING COORDINATES TO DCD FILE AT STEP 40785000 WRITING COORDINATES TO RESTART FILE AT STEP 40785000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40785000 20.9624 336.029 71.2371 336.029 21.5689 -134.185 71.2371 -134.185 224.212 GPRESSURE: 40785000 13.5048 294.592 107.789 203.439 -51.1892 -315.922 -2.75875 293.556 313.616 PRESSAVG: 40785000 -8.93487 19.3165 50.172 19.3165 -37.8119 -10.0494 50.172 -10.0494 10.7614 GPRESSAVG: 40785000 -10.3646 18.8996 49.742 19.3773 -38.8883 -10.1834 49.8515 -10.3597 11.631 TIMING: 40785000 CPU: 20356.6, 0.00963732/step Wall: 20356.6, 0.00963732/step, 24.6689 hours remaining, 3908.511719 MB of memory 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 1881.2777 10470.5235 6858.0400 90.0231 -81490.5894 690.4864 0.0000 0.0000 24825.6148 -36674.6239 315.4871 -61500.2387 -36495.5543 310.4174 88.9144 91.9773 351611.8507 -11.9951 -12.5406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40785000 WRITING VELOCITIES TO RESTART FILE AT STEP 40785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40785500 -131.286 151.041 14.1913 151.041 28.5054 22.6208 14.1913 22.6208 -371.922 GPRESSURE: 40785500 -141.293 153.611 113.029 127.013 102.279 102.898 55.5491 18.6079 -361.244 PRESSAVG: 40785500 54.3587 -3.8881 -83.903 -3.8881 29.0264 15.1751 -83.903 15.1751 20.791 GPRESSAVG: 40785500 51.8587 -3.30827 -83.5081 -3.05736 29.1078 16.7356 -83.496 13.6358 19.2288 TIMING: 40785500 CPU: 20361.4, 0.00961259/step Wall: 20361.4, 0.0096126/step, 24.6042 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40785500 1875.2270 10713.1200 6894.1856 82.2846 -81181.7285 625.1026 0.0000 0.0000 24639.1502 -36352.6584 313.1175 -60991.8086 -36178.4603 313.0389 -158.2343 -133.4192 350881.6642 34.7254 33.3985 PRESSURE: 40786000 -333.112 205.077 -412.247 205.077 99.8617 189.667 -412.247 189.667 -380.107 GPRESSURE: 40786000 -249.001 149.821 -236.63 206.582 198.288 159.922 -330.354 40.8739 -433.625 PRESSAVG: 40786000 2.12963 -14.7441 -5.13603 -14.7441 6.10622 58.3454 -5.13603 58.3454 -4.85885 GPRESSAVG: 40786000 2.10278 -12.4616 -5.49091 -14.85 3.91518 56.8657 -5.66349 60.0746 -4.58091 TIMING: 40786000 CPU: 20366.2, 0.00959292/step Wall: 20366.2, 0.00959292/step, 24.5525 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40786000 1905.6752 10504.9780 6870.2042 85.0610 -81511.6124 679.9910 0.0000 0.0000 24609.3838 -36856.3192 312.7393 -61465.7030 -36680.4465 312.5558 -204.4522 -161.4457 350296.1291 1.1257 0.4790 PRESSURE: 40786500 248.193 299.898 -116.651 299.898 111.974 -368.309 -116.651 -368.309 627.961 GPRESSURE: 40786500 266.082 395.015 -234.526 190.672 95.5751 -361.034 17.7235 -285.927 604.183 PRESSAVG: 40786500 -24.6731 -19.4402 -54.2761 -19.4402 -12.9765 29.5793 -54.2761 29.5793 24.5984 GPRESSAVG: 40786500 -23.216 -20.2645 -55.6789 -18.0266 -12.461 29.2126 -55.4974 28.2007 22.9679 TIMING: 40786500 CPU: 20370.9, 0.00955278/step Wall: 20370.9, 0.00955278/step, 24.4485 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40786500 1865.4615 10465.6998 6888.2051 91.2484 -81714.8594 991.0504 0.0000 0.0000 24269.0543 -37144.1400 308.4143 -61413.1943 -36972.2090 310.1953 329.3761 321.9467 351040.8045 -4.3504 -4.2364 LDB: ============= START OF LOAD BALANCING ============== 20373.1 LDB: ============== END OF LOAD BALANCING =============== 20373.1 LDB: =============== DONE WITH MIGRATION ================ 20373.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20373.5 LDB: Largest compute 2466 load 0.046030 is 13.9% of average load 0.330209 LDB: Average compute 0.012426 is 3.8% of average load 0.330209 LDB: TIME 20373.5 LOAD: AVG 0.330209 MAX 0.357845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20373.5 LOAD: AVG 0.330209 MAX 0.357845 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20373.5 LOAD: AVG 0.330209 MAX 0.34953 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20373.5 LDB: =============== DONE WITH MIGRATION ================ 20373.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40787000 -178.71 468.273 9.13709 468.273 -261.003 -386.902 9.13709 -386.902 -519.743 GPRESSURE: 40787000 -111.229 453.9 15.3955 323.266 -243.142 -386.216 57.0617 -428.682 -550.906 PRESSAVG: 40787000 18.467 81.6692 28.4174 81.6692 6.83411 1.84153 28.4174 1.84153 16.9124 GPRESSAVG: 40787000 19.1545 80.6192 28.2023 79.7892 7.4647 2.54711 27.8701 0.0309942 15.7282 TIMING: 40787000 CPU: 20375.8, 0.00966982/step Wall: 20375.8, 0.00966982/step, 24.7467 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40787000 1865.9136 10365.0618 6926.8153 95.2632 -81362.5884 568.3338 0.0000 0.0000 24492.7548 -37048.4458 311.2571 -61541.2006 -36868.7773 310.1910 -319.8186 -301.7589 351204.7916 14.0712 14.1158 PRESSURE: 40787500 -220.426 -66.354 64.3864 -66.354 83.3801 -303.421 64.3864 -303.421 -531.923 GPRESSURE: 40787500 -113.807 -19.2609 148.421 -70.0048 68.6851 -370.675 -25.8359 -217.928 -540.166 PRESSAVG: 40787500 16.2438 66.116 -9.18364 66.116 11.13 7.94907 -9.18364 7.94907 -4.43302 GPRESSAVG: 40787500 16.8496 67.3187 -8.38497 65.4597 9.93672 6.16516 -7.45638 8.33038 -3.45915 TIMING: 40787500 CPU: 20380.5, 0.00952591/step Wall: 20380.5, 0.00952591/step, 24.3771 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40787500 1907.9305 10451.1589 6851.1534 86.3181 -81285.3977 655.1249 0.0000 0.0000 24456.1102 -36877.6017 310.7914 -61333.7119 -36691.0540 311.0318 -222.9896 -195.0962 351550.7767 7.6469 7.7757 PRESSURE: 40788000 324.45 -277.776 54.3693 -277.776 -245.777 -128.618 54.3693 -128.618 97.554 GPRESSURE: 40788000 255.128 -398.527 209.899 -37.5084 -157.34 -180.219 7.91386 -279.325 97.311 PRESSAVG: 40788000 25.2478 55.7791 -3.77833 55.7791 -11.238 24.7625 -3.77833 24.7625 -6.48966 GPRESSAVG: 40788000 27.6638 54.424 -2.59521 54.5104 -10.1425 25.8926 -2.48432 23.1596 -8.65814 TIMING: 40788000 CPU: 20385.4, 0.00966044/step Wall: 20385.4, 0.00966044/step, 24.72 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40788000 1892.0784 10487.6982 6893.4578 90.7163 -81452.9000 806.2381 0.0000 0.0000 24269.0204 -37013.6910 308.4139 -61282.7113 -36824.6785 310.9991 58.7421 65.0329 352591.9863 2.5067 2.9544 LDB: ============= START OF LOAD BALANCING ============== 20388.5 LDB: ============== END OF LOAD BALANCING =============== 20388.5 LDB: =============== DONE WITH MIGRATION ================ 20388.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20388.9 LDB: Largest compute 2466 load 0.045161 is 13.7% of average load 0.329753 LDB: Average compute 0.012398 is 3.8% of average load 0.329753 LDB: TIME 20388.9 LOAD: AVG 0.329753 MAX 0.354847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20388.9 LOAD: AVG 0.329753 MAX 0.354847 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20388.9 LOAD: AVG 0.329753 MAX 0.348279 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20388.9 LDB: =============== DONE WITH MIGRATION ================ 20388.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40788500 238.282 366.989 193.374 366.989 -181.401 -161.592 193.374 -161.592 133.464 GPRESSURE: 40788500 242.993 340.909 277.653 307.667 -116.791 -162.296 250.754 -201.595 131.041 PRESSAVG: 40788500 73.4799 1.78716 16.5441 1.78716 4.66309 -28.9245 16.5441 -28.9245 1.52436 GPRESSAVG: 40788500 72.8787 1.68288 16.635 -0.461224 4.90656 -29.2368 17.2525 -27.6957 1.26687 TIMING: 40788500 CPU: 20390.1, 0.00953756/step Wall: 20390.1, 0.00953756/step, 24.4042 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40788500 1956.6954 10596.9499 6935.0388 83.1710 -81314.3510 533.9526 0.0000 0.0000 24251.3521 -36957.1910 308.1893 -61208.5432 -36786.1412 311.1153 63.4480 85.7475 350906.9980 26.5558 26.3507 PRESSURE: 40789000 122.634 -231.38 -51.8705 -231.38 194.846 267.556 -51.8705 267.556 74.9113 GPRESSURE: 40789000 246.378 -283.179 -14.6468 -293.77 79.1192 315.108 -15.2629 82.794 68.026 PRESSAVG: 40789000 26.1123 63.5587 -45.3748 63.5587 -8.77631 1.59853 -45.3748 1.59853 -5.19799 GPRESSAVG: 40789000 25.9321 64.0861 -46.0793 63.3715 -9.2523 2.24342 -45.6011 0.94984 -6.46444 TIMING: 40789000 CPU: 20395, 0.00964871/step Wall: 20395, 0.00964871/step, 24.6873 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40789000 1897.0458 10628.9733 6852.0612 96.1994 -81410.1675 587.9877 0.0000 0.0000 24323.2925 -37024.6076 309.1036 -61347.9002 -36851.0659 310.6104 130.7973 131.1745 351434.2993 4.0460 3.4051 PRESSURE: 40789500 -508.489 -134.07 -112.217 -134.07 4.54843 -60.5314 -112.217 -60.5314 -408.044 GPRESSURE: 40789500 -546.397 81.4686 -92.642 -172.217 -31.6178 -68.2446 -126.772 -16.4703 -294.165 PRESSAVG: 40789500 3.79198 19.478 -57.453 19.478 -28.4253 -46.272 -57.453 -46.272 33.4018 GPRESSAVG: 40789500 4.68849 17.5396 -57.1358 21.2907 -27.632 -47.7563 -57.2089 -44.8208 34.9011 TIMING: 40789500 CPU: 20399.8, 0.0096415/step Wall: 20399.8, 0.0096415/step, 24.6675 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40789500 1893.3126 10436.6310 6900.2545 86.4968 -81006.8661 292.4172 0.0000 0.0000 24333.3851 -37064.3690 309.2318 -61397.7540 -36878.7964 310.8399 -303.9949 -290.7266 349411.3924 2.9228 3.9859 LDB: ============= START OF LOAD BALANCING ============== 20403.9 LDB: ============== END OF LOAD BALANCING =============== 20403.9 LDB: =============== DONE WITH MIGRATION ================ 20403.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20404.3 LDB: Largest compute 2466 load 0.042982 is 13.0% of average load 0.330810 LDB: Average compute 0.012475 is 3.8% of average load 0.330810 LDB: TIME 20404.3 LOAD: AVG 0.33081 MAX 0.357922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20404.3 LOAD: AVG 0.33081 MAX 0.357922 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20404.3 LOAD: AVG 0.33081 MAX 0.350348 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20404.3 LDB: =============== DONE WITH MIGRATION ================ 20404.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40790000 444.016 280.137 175.241 280.137 227.012 181.213 175.241 181.213 -174.509 GPRESSURE: 40790000 374.634 99.3717 241.694 268.758 325.346 190.19 175.922 249.787 -157.326 PRESSAVG: 40790000 21.6497 34.8384 -54.5402 34.8384 -37.1702 -23.3792 -54.5402 -23.3792 -9.23742 GPRESSAVG: 40790000 22.0504 33.1248 -54.7162 35.1122 -35.9295 -22.9221 -52.6349 -23.3516 -9.80521 TIMING: 40790000 CPU: 20404.6, 0.00974105/step Wall: 20404.6, 0.00974105/step, 24.9208 hours remaining, 3908.511719 MB of memory 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 1903.2788 10455.2623 6834.5270 92.9390 -81489.2071 849.6908 0.0000 0.0000 24480.4126 -36873.0965 311.1003 -61353.5091 -36697.8170 310.2703 165.5061 180.8847 350725.9345 -8.2526 -7.8948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40790000 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: 40790500 144.102 -24.015 385.276 -24.015 82.2012 363.634 385.276 363.634 -76.0522 GPRESSURE: 40790500 203.552 -26.3873 329.751 -77.9202 91.3188 316.137 125.976 393.317 -10.4164 PRESSAVG: 40790500 53.2657 47.6247 -26.2161 47.6247 -59.8831 -48.9256 -26.2161 -48.9256 13.2493 GPRESSAVG: 40790500 54.0452 48.2066 -25.2291 49.7652 -60.9844 -49.5804 -27.7833 -48.9553 14.5251 TIMING: 40790500 CPU: 20409.5, 0.00974387/step Wall: 20409.5, 0.00974387/step, 24.9267 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40790500 1889.3139 10510.7394 6940.6945 87.0359 -81181.2838 576.9091 0.0000 0.0000 24407.2590 -36769.3321 310.1706 -61176.5911 -36586.5108 311.1690 50.0835 94.8182 351138.8049 2.2106 2.5286 PRESSURE: 40791000 4.98204 202.005 53.613 202.005 -475.337 -241.75 53.613 -241.75 -187.579 GPRESSURE: 40791000 -42.5274 0.492002 16.1848 169.853 -360.791 -310.206 -7.27434 -255.031 -98.3772 PRESSAVG: 40791000 58.1024 25.2998 43.3513 25.2998 -41.9612 -56.3034 43.3513 -56.3034 1.52896 GPRESSAVG: 40791000 58.1234 24.5605 42.1434 26.2111 -39.6156 -55.8857 46.9235 -55.1719 1.98745 TIMING: 40791000 CPU: 20414.3, 0.00959143/step Wall: 20414.3, 0.00959143/step, 24.5354 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40791000 1884.8716 10447.4770 6838.2013 93.9174 -81124.2244 538.4069 0.0000 0.0000 24405.6758 -36915.6744 310.1505 -61321.3502 -36732.9804 310.6702 -219.3112 -167.2318 351913.8181 5.8900 6.8318 LDB: ============= START OF LOAD BALANCING ============== 20419.4 LDB: ============== END OF LOAD BALANCING =============== 20419.4 LDB: =============== DONE WITH MIGRATION ================ 20419.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20419.8 LDB: Largest compute 2466 load 0.047770 is 14.5% of average load 0.330488 LDB: Average compute 0.012407 is 3.8% of average load 0.330488 LDB: TIME 20419.8 LOAD: AVG 0.330488 MAX 0.359447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20419.8 LOAD: AVG 0.330488 MAX 0.359447 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20419.8 LOAD: AVG 0.330488 MAX 0.350127 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20419.8 LDB: =============== DONE WITH MIGRATION ================ 20419.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40791500 -182.517 117.167 -223.932 117.167 208.489 -131.224 -223.932 -131.224 350.479 GPRESSURE: 40791500 -180.677 132.633 -150.547 173.003 166.891 -129.262 -269.635 71.1133 440.587 PRESSAVG: 40791500 -58.7454 -2.05499 -22.6524 -2.05499 51.7243 -24.2037 -22.6524 -24.2037 -17.9937 GPRESSAVG: 40791500 -57.1866 -3.01823 -23.7984 -3.09512 53.5733 -22.269 -20.4839 -24.2189 -18.3688 TIMING: 40791500 CPU: 20419.1, 0.00964676/step Wall: 20419.1, 0.00964676/step, 24.6756 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40791500 1912.8439 10446.1420 6957.2327 93.3087 -81230.1009 579.0823 0.0000 0.0000 24536.2207 -36705.2707 311.8095 -61241.4914 -36527.2991 310.9244 125.4839 142.2670 351437.1043 -8.3383 -7.3274 PRESSURE: 40792000 -602.636 -129.586 218.863 -129.586 -600.209 -194.866 218.863 -194.866 -268.461 GPRESSURE: 40792000 -618.676 -102.136 219.729 26.1143 -516.647 -3.86909 63.3603 -293.155 -331.214 PRESSAVG: 40792000 -30.3915 -20.5412 -14.0321 -20.5412 -1.36551 -44.1663 -14.0321 -44.1663 -7.15435 GPRESSAVG: 40792000 -31.1258 -20.12 -13.2501 -19.2549 -2.28383 -44.8375 -12.9836 -43.076 -7.51615 TIMING: 40792000 CPU: 20424, 0.00966056/step Wall: 20424, 0.00966056/step, 24.7096 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40792000 1938.8009 10543.4018 6913.0597 99.0894 -81046.4654 323.8340 0.0000 0.0000 24442.3248 -36785.9548 310.6162 -61228.2796 -36610.7869 311.8752 -490.4354 -488.8456 351727.6404 -12.9705 -13.6419 PRESSURE: 40792500 345.191 140.267 26.3702 140.267 363.063 63.3026 26.3702 63.3026 301.128 GPRESSURE: 40792500 349.795 52.8831 49.5283 63.0106 407.259 51.0497 91.8808 103.981 280.02 PRESSAVG: 40792500 -14.5114 28.6356 -5.10698 28.6356 20.8219 49.9942 -5.10698 49.9942 5.02545 GPRESSAVG: 40792500 -14.1981 30.8164 -6.22314 26.677 23.8252 49.9727 -5.01793 50.0606 4.45068 TIMING: 40792500 CPU: 20428.8, 0.00960816/step Wall: 20428.8, 0.00960816/step, 24.5742 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40792500 1971.0227 10433.6885 6848.9356 97.3181 -81221.3591 577.5760 0.0000 0.0000 24564.6012 -36728.2170 312.1701 -61292.8182 -36553.5325 311.3325 336.4609 345.6913 349898.2080 3.7787 4.6926 LDB: ============= START OF LOAD BALANCING ============== 20434.8 LDB: ============== END OF LOAD BALANCING =============== 20434.8 LDB: =============== DONE WITH MIGRATION ================ 20434.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20435.2 LDB: Largest compute 2559 load 0.045440 is 13.7% of average load 0.332369 LDB: Average compute 0.012479 is 3.8% of average load 0.332369 LDB: TIME 20435.2 LOAD: AVG 0.332369 MAX 0.354871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20435.2 LOAD: AVG 0.332369 MAX 0.354871 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20435.2 LOAD: AVG 0.332369 MAX 0.351634 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20435.2 LDB: =============== DONE WITH MIGRATION ================ 20435.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40793000 -461.085 -4.78035 250.938 -4.78035 -539.223 -36.1997 250.938 -36.1997 -340.036 GPRESSURE: 40793000 -338.591 222.24 358.693 44.2837 -539.621 19.5431 245.462 -52.6156 -431.544 PRESSAVG: 40793000 1.87276 33.1187 54.671 33.1187 -28.9156 24.9211 54.671 24.9211 -5.80524 GPRESSAVG: 40793000 2.83447 31.774 54.7325 33.9928 -27.4612 25.5227 55.4233 25.9531 -6.96507 TIMING: 40793000 CPU: 20433.6, 0.00960068/step Wall: 20433.6, 0.00960068/step, 24.5537 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40793000 2003.3051 10501.3297 6894.6844 107.1939 -81119.7095 277.1960 0.0000 0.0000 24222.9880 -37113.0125 307.8289 -61336.0005 -36930.6578 310.7770 -446.7814 -436.5855 350929.1700 -10.9494 -10.5306 PRESSURE: 40793500 173.296 229.467 -50.8636 229.467 424.672 -104.225 -50.8636 -104.225 223.508 GPRESSURE: 40793500 149.58 248.073 -38.37 349.597 433.12 -149.792 -43.8068 -284.97 296.134 PRESSAVG: 40793500 -55.4795 51.2922 0.873925 51.2922 2.64026 39.2774 0.873925 39.2774 10.512 GPRESSAVG: 40793500 -55.9292 50.4759 1.99148 51.4709 4.0139 38.272 -1.49368 38.1624 9.94339 TIMING: 40793500 CPU: 20438.4, 0.00957633/step Wall: 20438.4, 0.00957633/step, 24.4901 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40793500 1882.5138 10443.6227 6920.0439 91.7719 -81399.5023 735.5842 0.0000 0.0000 24477.8361 -36848.1297 311.0675 -61325.9658 -36664.1744 309.6409 273.8252 292.9449 351215.9159 -14.1091 -13.9906 PRESSURE: 40794000 -539.176 83.2213 75.6344 83.2213 -559.248 -124.79 75.6344 -124.79 -73.8462 GPRESSURE: 40794000 -475.314 43.1781 187.11 153.193 -448.955 134.077 127.828 -146.753 -185.466 PRESSAVG: 40794000 33.7694 23.2025 18.9373 23.2025 -20.7498 -2.20231 18.9373 -2.20231 9.20132 GPRESSAVG: 40794000 34.6167 21.5873 19.8508 23.9126 -21.148 -3.6034 20.6231 -2.37909 10.2539 TIMING: 40794000 CPU: 20443.2, 0.00964519/step Wall: 20443.2, 0.00964519/step, 24.6649 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40794000 1918.8837 10383.2328 6949.6149 80.7581 -81046.5882 391.5142 0.0000 0.0000 24286.2946 -37036.2898 308.6334 -61322.5844 -36851.7560 309.9929 -390.7570 -369.9118 350752.2564 7.4070 7.9075 PRESSURE: 40794500 -45.3976 20.5577 333.979 20.5577 -246.339 125.634 333.979 125.634 28.5438 GPRESSURE: 40794500 18.3786 166.234 567.134 -109.418 -195.741 71.769 147.707 86.2228 -13.5888 PRESSAVG: 40794500 -20.9725 -15.5556 -0.793021 -15.5556 43.5009 58.3862 -0.793021 58.3862 3.21134 GPRESSAVG: 40794500 -20.9365 -15.4763 -0.974838 -16.3384 42.3709 59.2071 -2.126 59.4568 3.76983 TIMING: 40794500 CPU: 20448, 0.00969892/step Wall: 20448, 0.00969892/step, 24.8009 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40794500 1870.9825 10435.4708 6891.2057 99.6811 -81427.2033 671.8283 0.0000 0.0000 24458.3355 -36999.6993 310.8197 -61458.0348 -36820.1979 310.2263 -87.7308 -63.6503 351079.2749 8.5799 8.4014 LDB: ============= START OF LOAD BALANCING ============== 20450.2 LDB: ============== END OF LOAD BALANCING =============== 20450.2 LDB: =============== DONE WITH MIGRATION ================ 20450.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20450.6 LDB: Largest compute 2466 load 0.044450 is 13.5% of average load 0.329540 LDB: Average compute 0.012423 is 3.8% of average load 0.329540 LDB: TIME 20450.6 LOAD: AVG 0.32954 MAX 0.359938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20450.6 LOAD: AVG 0.32954 MAX 0.359938 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20450.6 LOAD: AVG 0.32954 MAX 0.349019 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20450.6 LDB: =============== DONE WITH MIGRATION ================ 20450.6 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 -143.271 15.4621 187.892 15.4621 5.72233 234.176 187.892 234.176 -578.753 GPRESSURE: 40795000 1.24607 -71.0318 133.359 1.29379 -159.458 115.377 184.9 103.548 -532.26 PRESSAVG: 40795000 24.7879 4.12742 5.49987 4.12742 -10.777 -16.4066 5.49987 -16.4066 2.01339 GPRESSAVG: 40795000 25.2724 4.62287 5.92421 6.15223 -11.3623 -16.7617 6.65706 -16.4012 -0.102877 TIMING: 40795000 CPU: 20452.9, 0.00971747/step Wall: 20452.9, 0.00971747/step, 24.847 hours remaining, 3908.511719 MB of memory 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 1884.9337 10541.1227 6885.8359 95.2863 -81247.6351 511.8732 0.0000 0.0000 24497.3055 -36831.2778 311.3149 -61328.5833 -36661.5470 311.4248 -238.7672 -230.1573 350942.1427 5.3414 4.6024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40795000 PRESSURE: 40795500 -271.235 -113.031 -119.191 -113.031 -10.3666 228.304 -119.191 228.304 -350.496 GPRESSURE: 40795500 -302.937 -7.32129 -109.201 -159.595 67.1588 69.3923 -175.366 158.632 -323.046 PRESSAVG: 40795500 -15.7063 -21.9049 25.0357 -21.9049 38.2762 22.3083 25.0357 22.3083 39.6479 GPRESSAVG: 40795500 -16.1905 -23.2152 26.0376 -22.4202 39.7938 23.1018 26.4842 20.5553 38.5215 TIMING: 40795500 CPU: 20457.7, 0.00963369/step Wall: 20457.7, 0.00963369/step, 24.6315 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40795500 1837.3726 10405.5366 6922.4062 84.4515 -81295.6323 551.2583 0.0000 0.0000 24327.7278 -37166.8793 309.1599 -61494.6071 -36994.9684 310.7841 -210.6990 -186.2747 350296.9511 20.7392 20.7083 PRESSURE: 40796000 -133.54 308.296 -131.182 308.296 128.873 98.0964 -131.182 98.0964 -314.807 GPRESSURE: 40796000 -218.713 165.955 -109.291 178.927 213.135 202.593 38.7748 -39.4445 -336.942 PRESSAVG: 40796000 -104.777 77.6355 -27.9735 77.6355 120.041 58.332 -27.9735 58.332 4.31413 GPRESSAVG: 40796000 -104.639 78.1035 -28.167 76.8835 118.869 58.5266 -28.2329 55.9968 5.48568 TIMING: 40796000 CPU: 20462.5, 0.0095357/step Wall: 20462.5, 0.0095357/step, 24.3796 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40796000 1845.5696 10500.0546 6905.3058 104.5598 -81664.5786 769.8735 0.0000 0.0000 24150.9618 -37388.2534 306.9136 -61539.2153 -37214.4517 309.7411 -106.4916 -114.1735 351524.8357 6.5262 6.5720 LDB: ============= START OF LOAD BALANCING ============== 20465.6 LDB: ============== END OF LOAD BALANCING =============== 20465.6 LDB: =============== DONE WITH MIGRATION ================ 20465.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20466 LDB: Largest compute 2466 load 0.046477 is 14.1% of average load 0.330167 LDB: Average compute 0.012476 is 3.8% of average load 0.330167 LDB: TIME 20466 LOAD: AVG 0.330167 MAX 0.351722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20466 LOAD: AVG 0.330167 MAX 0.351722 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20466 LOAD: AVG 0.330167 MAX 0.347911 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20466 LDB: =============== DONE WITH MIGRATION ================ 20466 Info: useSync: 1 useProxySync: 0 PRESSURE: 40796500 144.465 -505.044 102.145 -505.044 -311.98 213.134 102.145 213.134 -174.838 GPRESSURE: 40796500 88.2552 -515.952 101.559 -385.066 -366.061 226.228 66.8268 331.037 39.2319 PRESSAVG: 40796500 -38.2789 24.7389 58.5152 24.7389 15.9507 28.6237 58.5152 28.6237 6.05261 GPRESSAVG: 40796500 -39.9995 23.5106 58.3173 25.2075 15.1084 28.2035 58.1137 29.4001 6.44389 TIMING: 40796500 CPU: 20467.3, 0.0096153/step Wall: 20467.3, 0.0096153/step, 24.5818 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40796500 1912.1075 10376.3486 6853.0629 87.6617 -81628.7981 665.6931 0.0000 0.0000 24263.5098 -37470.4146 308.3438 -61733.9244 -37290.4960 308.8860 -114.1179 -79.5248 351206.5291 -5.4252 -6.1490 PRESSURE: 40797000 -234.693 95.2479 263.96 95.2479 -368.016 78.6663 263.96 78.6663 502.921 GPRESSURE: 40797000 -116.887 51.8068 271.047 78.7748 -312.509 120.304 298.766 171.567 402.871 PRESSAVG: 40797000 41.101 2.27494 -23.6694 2.27494 0.713598 5.23505 -23.6694 5.23505 32.7981 GPRESSAVG: 40797000 42.7033 1.26754 -24.4491 0.599334 2.84355 5.05333 -22.5877 6.07567 31.0731 TIMING: 40797000 CPU: 20472.1, 0.00959951/step Wall: 20472.1, 0.00959951/step, 24.5401 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40797000 1896.7844 10439.3575 6959.1325 97.1534 -81370.2541 584.6305 0.0000 0.0000 24203.5458 -37189.6501 307.5818 -61393.1958 -37014.7639 308.7936 -33.2627 -8.8415 350539.8433 24.8709 25.5400 PRESSURE: 40797500 -386.731 120.709 -82.7053 120.709 39.9586 -76.1904 -82.7053 -76.1904 35.034 GPRESSURE: 40797500 -193.567 23.8138 51.2541 6.76711 4.3733 38.3634 -31.3244 -71.7431 -18.8096 PRESSAVG: 40797500 -39.0706 -38.1106 21.1578 -38.1106 4.02126 1.15506 21.1578 1.15506 13.7173 GPRESSAVG: 40797500 -38.0276 -37.5173 20.668 -35.9008 3.10566 0.708362 19.3543 1.05497 15.3354 TIMING: 40797500 CPU: 20476.9, 0.00953866/step Wall: 20476.9, 0.00953865/step, 24.3832 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40797500 1880.0975 10541.6469 6843.7704 93.3729 -81484.5372 631.3732 0.0000 0.0000 24181.1328 -37313.1434 307.2970 -61494.2762 -37138.9695 309.6661 -103.9127 -69.3345 350482.2319 -7.1107 -6.5289 LDB: ============= START OF LOAD BALANCING ============== 20481 LDB: ============== END OF LOAD BALANCING =============== 20481 LDB: =============== DONE WITH MIGRATION ================ 20481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20481.3 LDB: Largest compute 91 load 0.042794 is 13.0% of average load 0.330073 LDB: Average compute 0.012453 is 3.8% of average load 0.330073 LDB: TIME 20481.3 LOAD: AVG 0.330073 MAX 0.362236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20481.3 LOAD: AVG 0.330073 MAX 0.362236 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20481.3 LOAD: AVG 0.330073 MAX 0.349517 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20481.3 LDB: =============== DONE WITH MIGRATION ================ 20481.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40798000 496.293 211.255 -185.151 211.255 865.567 -188.15 -185.151 -188.15 107.465 GPRESSURE: 40798000 403.066 121.905 -223.92 310.466 744.148 -83.3332 -170.253 -50.464 302.398 PRESSAVG: 40798000 -4.72659 -17.6146 -13.1341 -17.6146 49.1282 -9.62805 -13.1341 -9.62805 -11.172 GPRESSAVG: 40798000 -5.90496 -15.9136 -12.3011 -18.2416 48.739 -8.33665 -11.4076 -9.73562 -11.528 TIMING: 40798000 CPU: 20481.7, 0.00961381/step Wall: 20481.7, 0.00961381/step, 24.574 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40798000 1824.5507 10389.9697 6905.9005 84.4280 -81874.9036 893.6816 0.0000 0.0000 24315.9515 -37460.4218 309.0103 -61776.3733 -37284.5872 308.0912 489.7751 483.2035 350917.8780 11.0766 10.4353 PRESSURE: 40798500 -439.048 -70.4181 -53.8809 -70.4181 -176.869 -238.513 -53.8809 -238.513 -175.101 GPRESSURE: 40798500 -328.665 -17.8394 -49.7889 -120.579 -193.071 -406.536 48.9027 -271.949 -243.014 PRESSAVG: 40798500 -35.5069 3.69015 -24.6755 3.69015 24.6173 -32.2815 -24.6755 -32.2815 26.152 GPRESSAVG: 40798500 -32.3445 2.82777 -26.2397 2.90404 23.509 -33.723 -24.3895 -32.666 25.7381 TIMING: 40798500 CPU: 20486.5, 0.00960532/step Wall: 20486.5, 0.00960532/step, 24.5509 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40798500 1851.4013 10377.3345 6904.8712 85.9809 -81843.4068 658.5825 0.0000 0.0000 24554.2548 -37410.9816 312.0387 -61965.2364 -37244.2113 309.5898 -263.6727 -254.9165 349186.5114 5.0875 5.6342 PRESSURE: 40799000 513.65 -132.624 317.154 -132.624 585.158 25.508 317.154 25.508 50.0802 GPRESSURE: 40799000 450.759 -264.778 332.089 2.61434 554.821 98.4632 364.005 18.2798 147.939 PRESSAVG: 40799000 -46.8541 -18.4149 -2.64824 -18.4149 22.6112 -59.2308 -2.64823 -59.2308 -9.23026 GPRESSAVG: 40799000 -46.2899 -18.0248 -1.54752 -17.9091 21.6933 -59.3625 -5.94172 -56.185 -10.559 TIMING: 40799000 CPU: 20491.3, 0.00967259/step Wall: 20491.3, 0.00967259/step, 24.7215 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40799000 1834.5435 10404.3488 6919.6631 90.6203 -81517.5744 796.9044 0.0000 0.0000 24221.7232 -37249.7712 307.8128 -61471.4944 -37076.1295 309.7767 382.9627 384.5063 350887.1973 -11.1577 -11.7185 LDB: ============= START OF LOAD BALANCING ============== 20496.4 LDB: ============== END OF LOAD BALANCING =============== 20496.4 LDB: =============== DONE WITH MIGRATION ================ 20496.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20496.8 LDB: Largest compute 2466 load 0.045206 is 13.7% of average load 0.330186 LDB: Average compute 0.012464 is 3.8% of average load 0.330186 LDB: TIME 20496.8 LOAD: AVG 0.330186 MAX 0.357313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20496.8 LOAD: AVG 0.330186 MAX 0.357313 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20496.8 LOAD: AVG 0.330186 MAX 0.348349 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20496.8 LDB: =============== DONE WITH MIGRATION ================ 20496.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40799500 -171.792 34.7602 314.561 34.7602 -28.147 -18.8556 314.561 -18.8556 79.3434 GPRESSURE: 40799500 -124.859 70.276 115.386 136.371 -170.372 -57.5786 44.381 -137.833 159.344 PRESSAVG: 40799500 28.7275 6.79898 -14.9389 6.79898 13.3944 -25.8313 -14.9389 -25.8313 14.5825 GPRESSAVG: 40799500 27.6857 4.19092 -14.9933 7.73821 12.6923 -26.077 -16.7673 -25.8971 14.9507 TIMING: 40799500 CPU: 20496.2, 0.00970281/step Wall: 20496.2, 0.00970281/step, 24.7974 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40799500 1925.8724 10341.2216 6919.5339 75.7680 -81484.7655 568.0725 0.0000 0.0000 24473.2974 -37180.9997 311.0098 -61654.2971 -36998.1451 309.8857 -40.1986 -45.2953 350048.6096 18.9015 18.4429 WRITING COORDINATES TO DCD FILE AT STEP 40800000 WRITING COORDINATES TO RESTART FILE AT STEP 40800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40800000 37.5422 72.7315 -123.781 72.7315 -13.407 -188.752 -123.781 -188.752 923.12 GPRESSURE: 40800000 100.042 61.7037 -293.727 -71.8613 94.8338 -175.931 -220.417 -140.3 768.017 PRESSAVG: 40800000 -43.5035 24.4831 -24.1316 24.4831 70.1492 40.9474 -24.1316 40.9474 22.5864 GPRESSAVG: 40800000 -46.2503 27.3374 -23.9316 24.5591 71.1751 40.6456 -24.8274 39.9854 20.9237 TIMING: 40800000 CPU: 20501, 0.00968595/step Wall: 20501, 0.00968595/step, 24.753 hours remaining, 3908.511719 MB of memory 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 1898.6981 10348.6414 6906.7422 85.5638 -81746.8701 737.9758 0.0000 0.0000 24605.2259 -37164.0228 312.6864 -61769.2487 -36983.4179 309.9537 315.7516 320.9642 349372.0224 16.4107 15.2828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40800000 WRITING VELOCITIES TO RESTART FILE AT STEP 40800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40800500 510.036 9.82553 13.7132 9.82553 228.688 -301.714 13.7132 -301.714 -175.709 GPRESSURE: 40800500 563.116 -51.2775 77.6959 113.088 111.399 -268.874 -4.63782 -144.949 -13.1178 PRESSAVG: 40800500 -20.9504 30.8516 -78.0975 30.8516 -0.168861 -50.1522 -78.0975 -50.1522 22.0266 GPRESSAVG: 40800500 -21.6006 29.1841 -78.6683 31.5418 -2.4838 -51.8372 -80.2202 -49.0482 20.7505 TIMING: 40800500 CPU: 20505.8, 0.00961023/step Wall: 20505.8, 0.00961023/step, 24.5581 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40800500 1889.6133 10372.9815 6931.3820 89.7600 -81458.7534 587.5299 0.0000 0.0000 24502.5789 -37084.9078 311.3820 -61587.4867 -36904.4291 309.7540 187.6716 220.4658 350449.7915 0.3025 -1.1113 LDB: ============= START OF LOAD BALANCING ============== 20511.8 LDB: ============== END OF LOAD BALANCING =============== 20511.8 LDB: =============== DONE WITH MIGRATION ================ 20511.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20512.2 LDB: Largest compute 2561 load 0.044853 is 13.5% of average load 0.331762 LDB: Average compute 0.012460 is 3.8% of average load 0.331762 LDB: TIME 20512.2 LOAD: AVG 0.331762 MAX 0.355327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20512.2 LOAD: AVG 0.331762 MAX 0.355327 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20512.2 LOAD: AVG 0.331762 MAX 0.350911 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20512.2 LDB: =============== DONE WITH MIGRATION ================ 20512.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40801000 -237.878 317.479 -354.346 317.479 -129.084 83.8295 -354.346 83.8295 207.529 GPRESSURE: 40801000 -133.228 158.669 -441.848 157.29 -76.1896 70.4696 -298.25 17.9964 82.6316 PRESSAVG: 40801000 63.2088 72.2298 -0.702562 72.2298 -11.9849 -22.2265 -0.702562 -22.2265 -34.3205 GPRESSAVG: 40801000 62.3854 71.4185 -1.22165 73.263 -11.3415 -24.0605 0.990894 -23.8295 -33.6174 TIMING: 40801000 CPU: 20510.6, 0.00965852/step Wall: 20510.6, 0.00965852/step, 24.6802 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40801000 1876.8808 10291.3975 6921.2447 94.6610 -81444.7334 671.4492 0.0000 0.0000 24427.9256 -37161.1747 310.4333 -61589.1003 -36981.0564 310.6328 -53.1445 -42.2621 350491.2768 5.6344 5.8088 PRESSURE: 40801500 442.693 -23.9389 49.2025 -23.9389 734.797 -222.837 49.2025 -222.837 282.134 GPRESSURE: 40801500 574.165 31.103 -85.2812 -206.249 714.738 -226.795 123.189 -224.971 264.326 PRESSAVG: 40801500 -15.1509 -0.63841 -23.0308 -0.63841 44.4962 18.5609 -23.0308 18.5609 -25.2568 GPRESSAVG: 40801500 -15.2586 -0.194694 -22.2835 -3.10863 44.1959 20.4304 -22.8786 16.8685 -24.5387 TIMING: 40801500 CPU: 20515.4, 0.00955272/step Wall: 20515.4, 0.00955272/step, 24.4085 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40801500 1920.0104 10367.3246 6914.4673 89.6621 -81721.2557 805.4088 0.0000 0.0000 24384.4467 -37239.9357 309.8807 -61624.3824 -37068.3443 309.3606 486.5412 517.7432 349881.4241 1.3628 1.4662 PRESSURE: 40802000 178.077 -86.6041 -18.4417 -86.6041 -437.955 -183.625 -18.4417 -183.625 -13.2988 GPRESSURE: 40802000 274.899 145.718 -108.888 -83.4015 -367.912 -157.341 -182.784 -132.013 -93.5251 PRESSAVG: 40802000 -36.455 10.4323 -19.649 10.4323 45.6459 -58.6048 -19.649 -58.6048 20.0677 GPRESSAVG: 40802000 -34.4912 10.3905 -17.1229 11.8091 46.6091 -61.1357 -18.6947 -56.9004 20.3942 TIMING: 40802000 CPU: 20520.2, 0.0095929/step Wall: 20520.2, 0.0095929/step, 24.5099 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40802000 1940.9326 10510.9860 6848.5979 88.5389 -81527.2763 539.3617 0.0000 0.0000 24616.5233 -36982.3360 312.8300 -61598.8593 -36798.2261 310.5874 -91.0589 -62.1792 349842.6614 9.7529 10.8374 PRESSURE: 40802500 -462.304 -98.3181 263.066 -98.3181 -89.7769 162.178 263.066 162.178 -163.952 GPRESSURE: 40802500 -311.189 53.7308 209.988 -40.4071 16.0385 281.395 276.795 60.0266 -289.907 PRESSAVG: 40802500 12.1712 12.3134 3.2703 12.3134 -66.7526 0.5434 3.2703 0.543401 -14.3622 GPRESSAVG: 40802500 13.4725 13.7296 2.48264 12.7475 -68.3768 2.25386 1.98363 1.20124 -14.0853 TIMING: 40802500 CPU: 20525, 0.00959305/step Wall: 20525, 0.00959305/step, 24.5089 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40802500 1924.7844 10385.2714 6875.7976 94.5872 -81488.7976 469.4477 0.0000 0.0000 24259.2494 -37479.6598 308.2897 -61738.9092 -37307.6518 310.7381 -238.6775 -195.0189 351503.3732 -22.9812 -22.9966 LDB: ============= START OF LOAD BALANCING ============== 20527.2 LDB: ============== END OF LOAD BALANCING =============== 20527.2 LDB: =============== DONE WITH MIGRATION ================ 20527.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20527.6 LDB: Largest compute 100 load 0.042208 is 12.8% of average load 0.328768 LDB: Average compute 0.012402 is 3.8% of average load 0.328768 LDB: TIME 20527.6 LOAD: AVG 0.328768 MAX 0.356314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20527.6 LOAD: AVG 0.328768 MAX 0.356314 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20527.6 LOAD: AVG 0.328768 MAX 0.347977 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20527.6 LDB: =============== DONE WITH MIGRATION ================ 20527.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40803000 -88.3129 -50.6765 -34.7676 -50.6765 184.922 -97.9571 -34.7676 -97.9571 -810.1 GPRESSURE: 40803000 -161.942 -90.1542 -74.6591 43.0426 110.377 -163.233 -130.88 -86.8398 -604.952 PRESSAVG: 40803000 39.8222 42.0577 -2.46884 42.0577 -48.6207 -37.2931 -2.46884 -37.2931 9.81581 GPRESSAVG: 40803000 38.846 43.6498 -3.86009 39.9335 -49.4205 -37.5815 -4.34634 -38.3453 10.2522 TIMING: 40803000 CPU: 20529.8, 0.00959885/step Wall: 20529.8, 0.00959885/step, 24.5224 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40803000 1887.5365 10301.3750 6858.9791 99.5352 -81511.0753 620.5112 0.0000 0.0000 24218.6319 -37524.5064 307.7735 -61743.1384 -37347.4600 308.2844 -237.8302 -218.8390 351398.5965 0.3391 -0.1074 PRESSURE: 40803500 113.459 -319.685 25.1266 -319.685 -274.984 -383.015 25.1266 -383.015 237.769 GPRESSURE: 40803500 39.5498 -329.957 0.1283 -162.024 -157.109 -255.261 79.79 -333.304 226.724 PRESSAVG: 40803500 -14.2797 69.5547 -1.02537 69.5547 6.35353 -27.6262 -1.02537 -27.6262 -0.259626 GPRESSAVG: 40803500 -14.6177 70.309 0.79249 70.8421 7.21361 -26.5802 -3.17805 -24.7748 -0.132534 TIMING: 40803500 CPU: 20534.6, 0.00960566/step Wall: 20534.6, 0.00960566/step, 24.5385 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40803500 1849.9936 10370.6828 6870.0412 89.2645 -81589.4388 599.1005 0.0000 0.0000 24380.2611 -37430.0951 309.8275 -61810.3562 -37246.4954 309.7067 25.4144 36.3884 351670.0537 -2.7286 -2.5122 PRESSURE: 40804000 738.807 -131.652 -239.389 -131.652 230.076 152.85 -239.389 152.85 -429.354 GPRESSURE: 40804000 755.527 -173.827 -215.66 54.7146 272.643 290.168 37.5961 128.771 -422.931 PRESSAVG: 40804000 -15.536 23.2255 52.5492 23.2255 62.4552 -71.3895 52.5492 -71.3895 33.3597 GPRESSAVG: 40804000 -16.7861 23.4787 52.3424 24.6794 62.4383 -70.9317 56.1278 -71.1336 32.8279 TIMING: 40804000 CPU: 20539.4, 0.00959462/step Wall: 20539.4, 0.00959462/step, 24.5089 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40804000 1929.4718 10355.6278 6921.9111 107.0164 -81579.7119 868.0544 0.0000 0.0000 24401.2250 -36996.4053 310.0939 -61397.6303 -36820.6938 310.0375 179.8432 201.7465 351375.0053 26.7597 26.1600 LDB: ============= START OF LOAD BALANCING ============== 20542.5 LDB: ============== END OF LOAD BALANCING =============== 20542.5 LDB: =============== DONE WITH MIGRATION ================ 20542.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20542.9 LDB: Largest compute 2561 load 0.041420 is 12.6% of average load 0.328095 LDB: Average compute 0.012381 is 3.8% of average load 0.328095 LDB: TIME 20542.9 LOAD: AVG 0.328095 MAX 0.357479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20542.9 LOAD: AVG 0.328095 MAX 0.357479 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20542.9 LOAD: AVG 0.328095 MAX 0.347405 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20542.9 LDB: =============== DONE WITH MIGRATION ================ 20542.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40804500 -252.068 -110.862 182.825 -110.862 208.905 13.0715 182.825 13.0715 306.682 GPRESSURE: 40804500 -136.904 -102.243 262.893 -220.89 274.967 -107.985 160.581 -90.0773 151.438 PRESSAVG: 40804500 35.0812 -30.3924 -11.2855 -30.3924 -4.95239 -55.6666 -11.2855 -55.6666 -27.2195 GPRESSAVG: 40804500 36.0803 -28.8539 -10.973 -31.1186 -5.53579 -57.9964 -9.21866 -53.8162 -25.8889 TIMING: 40804500 CPU: 20544.2, 0.00962882/step Wall: 20544.2, 0.00962882/step, 24.5949 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40804500 1893.3397 10500.1915 6897.5122 97.0198 -81464.1274 747.3779 0.0000 0.0000 24491.7392 -36836.9471 311.2442 -61328.6862 -36654.0167 310.6558 87.8399 96.5001 351678.1887 0.9698 1.5519 PRESSURE: 40805000 -235.859 -92.731 -230.768 -92.731 -771.22 -193.883 -230.768 -193.883 103.683 GPRESSURE: 40805000 -215.206 -180.096 -245.722 -145.286 -668.1 -254.197 -389.473 44.105 44.0093 PRESSAVG: 40805000 -17.8269 8.93829 -7.27394 8.93829 57.6182 -2.24454 -7.27394 -2.24454 18.0699 GPRESSAVG: 40805000 -17.2076 9.38222 -11.1332 10.333 57.9455 -2.0595 -7.69456 -2.7799 18.2466 TIMING: 40805000 CPU: 20549, 0.00954767/step Wall: 20549, 0.00954767/step, 24.3863 hours remaining, 3908.511719 MB of memory 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 1947.9290 10450.4673 6913.0455 82.7010 -81257.7005 581.5946 0.0000 0.0000 24545.0643 -36736.8989 311.9219 -61281.9632 -36556.8970 312.3614 -301.1319 -279.7657 352359.4523 19.2871 19.6615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40805000 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: 40805500 -1.38065 118.991 -198.944 118.991 438.459 -84.4608 -198.944 -84.4608 385.559 GPRESSURE: 40805500 65.5386 277.745 -91.934 96.1552 506.706 -118.675 -264.622 144.393 240.266 PRESSAVG: 40805500 -33.7321 27.618 -27.6217 27.618 12.0491 22.194 -27.6217 22.194 3.47294 GPRESSAVG: 40805500 -34.3922 29.145 -24.6176 28.0869 12.8308 23.2518 -30.3558 20.1411 4.77439 TIMING: 40805500 CPU: 20553.8, 0.00965929/step Wall: 20553.8, 0.00965929/step, 24.6701 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40805500 1866.1926 10373.4886 6914.4603 85.2698 -81687.2372 936.3689 0.0000 0.0000 24623.5351 -36887.9219 312.9191 -61511.4570 -36707.5888 311.9106 274.2125 270.8370 352330.7360 -6.0700 -5.5957 LDB: ============= START OF LOAD BALANCING ============== 20557.9 LDB: ============== END OF LOAD BALANCING =============== 20557.9 LDB: =============== DONE WITH MIGRATION ================ 20557.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20558.3 LDB: Largest compute 2557 load 0.042780 is 13.0% of average load 0.329062 LDB: Average compute 0.012443 is 3.8% of average load 0.329062 LDB: TIME 20558.3 LOAD: AVG 0.329062 MAX 0.35576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20558.3 LOAD: AVG 0.329062 MAX 0.35576 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20558.3 LOAD: AVG 0.329062 MAX 0.348217 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20558.3 LDB: =============== DONE WITH MIGRATION ================ 20558.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40806000 120.447 -313.645 -335.593 -313.645 -664.311 -40.7759 -335.593 -40.7759 -598.096 GPRESSURE: 40806000 91.6019 -268.168 -314.812 -240.921 -613.868 -164.254 -235.308 -22.9536 -584.547 PRESSAVG: 40806000 6.56678 2.36917 -27.0058 2.36917 10.1998 -21.8121 -27.0058 -21.8121 -23.6008 GPRESSAVG: 40806000 5.79223 1.28942 -27.5712 -0.00181315 11.6855 -23.533 -25.9899 -20.5861 -21.8496 TIMING: 40806000 CPU: 20558.6, 0.00966022/step Wall: 20558.6, 0.00966022/step, 24.6711 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40806000 1906.3353 10383.4705 6893.1236 97.1841 -81243.7842 543.1866 0.0000 0.0000 24377.0041 -37043.4800 309.7861 -61420.4841 -36865.8958 310.3554 -380.6532 -368.9376 351766.9306 -2.2781 -1.4573 PRESSURE: 40806500 1024.77 207.604 87.9815 207.604 494.353 -79.0845 87.9815 -79.0845 247.296 GPRESSURE: 40806500 950.766 396.742 31.6368 246.98 584.98 -6.87836 90.0971 -20.2665 211.811 PRESSAVG: 40806500 35.983 48.0622 -25.1282 48.0622 -48.0289 -31.9633 -25.1282 -31.9633 5.76045 GPRESSAVG: 40806500 35.9546 46.0757 -25.5417 48.5888 -49.0242 -32.14 -27.8748 -32.6882 6.45836 TIMING: 40806500 CPU: 20563.4, 0.00958475/step Wall: 20563.4, 0.00958475/step, 24.4771 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40806500 1813.6338 10536.3886 6885.5229 95.8567 -81317.0440 593.2866 0.0000 0.0000 24580.1642 -36812.1913 312.3679 -61392.3555 -36635.2387 310.9611 588.8069 582.5187 350869.0928 -2.0951 -2.2037 PRESSURE: 40807000 -413.975 -291.075 55.9734 -291.075 338.834 182.033 55.9734 182.033 -499.695 GPRESSURE: 40807000 -196.301 -217.41 52.1107 -299.547 203.279 4.551 -38.0184 -29.0235 -472.19 PRESSAVG: 40807000 -34.6685 51.9033 -31.9735 51.9033 -6.0225 27.3101 -31.9735 27.3101 -18.8356 GPRESSAVG: 40807000 -34.0587 51.979 -31.6555 52.1651 -6.03466 28.5261 -32.5919 26.0108 -17.1094 TIMING: 40807000 CPU: 20568.2, 0.00960106/step Wall: 20568.2, 0.00960106/step, 24.5174 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40807000 1883.7332 10417.2329 6918.3778 111.1173 -81431.1332 611.3191 0.0000 0.0000 24511.0993 -36978.2536 311.4902 -61489.3528 -36800.6117 310.5159 -191.6120 -155.0705 350462.5503 -19.8422 -19.0676 LDB: ============= START OF LOAD BALANCING ============== 20573.3 LDB: ============== END OF LOAD BALANCING =============== 20573.3 LDB: =============== DONE WITH MIGRATION ================ 20573.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20573.7 LDB: Largest compute 2663 load 0.041269 is 12.6% of average load 0.328582 LDB: Average compute 0.012444 is 3.8% of average load 0.328582 LDB: TIME 20573.7 LOAD: AVG 0.328582 MAX 0.351465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20573.7 LOAD: AVG 0.328582 MAX 0.351465 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20573.7 LOAD: AVG 0.328582 MAX 0.348022 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20573.7 LDB: =============== DONE WITH MIGRATION ================ 20573.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40807500 401.907 396.837 108.412 396.837 32.7552 57.848 108.412 57.848 490.347 GPRESSURE: 40807500 406.073 199.202 116.694 328.367 160.22 -53.6578 -205.499 106.94 399.197 PRESSAVG: 40807500 -71.6687 -44.9669 6.07227 -44.9669 125.633 -59.5978 6.07227 -59.5978 -1.17539 GPRESSAVG: 40807500 -71.8657 -45.4605 6.42946 -45.1035 125.035 -60.0756 6.71331 -59.0286 -3.16658 TIMING: 40807500 CPU: 20573, 0.00960802/step Wall: 20573, 0.00960802/step, 24.5338 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40807500 1889.4037 10385.5772 6910.3004 88.1066 -81616.6632 842.1733 0.0000 0.0000 24356.4000 -37144.7020 309.5243 -61501.1020 -36977.2752 310.3381 308.3364 321.8299 350608.0495 17.5963 16.6677 PRESSURE: 40808000 -341 -436.06 -263.357 -436.06 74.8479 392.845 -263.357 392.845 -179.962 GPRESSURE: 40808000 -308.536 -306.897 -140.909 -510.297 -51.8484 76.1993 -258.363 304.707 -138.274 PRESSAVG: 40808000 -80.0844 -8.03447 -31.7471 -8.03447 85.1794 31.9182 -31.7471 31.9182 5.88159 GPRESSAVG: 40808000 -78.3556 -8.34452 -30.7345 -9.45867 84.901 30.611 -31.5764 30.9732 5.95794 TIMING: 40808000 CPU: 20577.9, 0.009637/step Wall: 20577.9, 0.009637/step, 24.6065 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40808000 1964.9287 10424.9751 6899.8674 86.9913 -81436.0242 695.1434 0.0000 0.0000 24257.8537 -37106.2647 308.2720 -61364.1184 -36925.7339 310.2310 -148.7047 -166.2194 351734.8772 3.6589 4.1678 PRESSURE: 40808500 278.449 -41.1124 -179.927 -41.1124 -631.071 138.73 -179.927 138.73 -236.539 GPRESSURE: 40808500 186.205 -91.3094 -302.008 -89.3426 -499.84 211.482 -15.0105 11.1345 -192.089 PRESSAVG: 40808500 -83.1413 -20.6287 6.29537 -20.6287 46.8221 10.5673 6.29537 10.5673 -37.487 GPRESSAVG: 40808500 -82.1732 -20.241 4.88925 -21.3002 48.2523 12.6644 5.06019 10.3513 -36.6234 TIMING: 40808500 CPU: 20582.7, 0.00958804/step Wall: 20582.7, 0.00958804/step, 24.4801 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40808500 1917.7169 10475.9897 6860.3473 94.3996 -81172.1465 682.0426 0.0000 0.0000 24310.9606 -36830.6897 308.9469 -61141.6503 -36654.0894 310.9973 -196.3870 -168.5744 352158.4164 -24.6020 -23.5148 LDB: ============= START OF LOAD BALANCING ============== 20588.7 LDB: ============== END OF LOAD BALANCING =============== 20588.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20588.7 LDB: ============= START OF LOAD BALANCING ============== 20589.1 LDB: Largest compute 2561 load 0.044244 is 13.4% of average load 0.330189 LDB: Average compute 0.012458 is 3.8% of average load 0.330189 LDB: TIME 20589.1 LOAD: AVG 0.330189 MAX 0.361261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20589.1 LOAD: AVG 0.330189 MAX 0.361261 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20589.1 LOAD: AVG 0.330189 MAX 0.349683 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20589.1 LDB: =============== DONE WITH MIGRATION ================ 20589.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40809000 -673.114 133.354 -282.867 133.354 228.115 150.839 -282.867 150.839 454.112 GPRESSURE: 40809000 -492.798 18.541 -270.447 171.309 105.08 84.4526 -345.807 72.848 406.437 PRESSAVG: 40809000 -39.5244 40.3229 -50.2211 40.3229 36.6832 -59.0364 -50.2211 -59.0364 -6.62669 GPRESSAVG: 40809000 -39.0898 41.3427 -50.2774 38.8248 36.698 -58.719 -50.096 -56.9086 -5.83395 TIMING: 40809000 CPU: 20587.5, 0.00967919/step Wall: 20587.5, 0.00967919/step, 24.7115 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40809000 1884.6499 10474.8498 6896.4919 85.2910 -81013.4548 440.0534 0.0000 0.0000 24307.3104 -36924.8085 308.9005 -61232.1189 -36756.4487 310.2246 3.0376 6.2397 351936.7099 -3.1560 -2.7419 PRESSURE: 40809500 20.5556 -129.702 -119.235 -129.702 64.8629 148.834 -119.235 148.834 -502.121 GPRESSURE: 40809500 23.6647 38.249 15.9502 -174.433 203.7 41.6221 -15.2052 251.659 -584.707 PRESSAVG: 40809500 -32.1575 49.1474 1.75274 49.1474 35.5221 -52.5875 1.75274 -52.5875 -30.9089 GPRESSAVG: 40809500 -31.6624 47.1423 2.84959 50.3964 36.3402 -54.8713 3.76198 -51.159 -32.497 TIMING: 40809500 CPU: 20592.3, 0.0096227/step Wall: 20592.3, 0.0096227/step, 24.566 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40809500 1917.2848 10506.4728 6929.5505 86.3193 -81570.9610 803.5391 0.0000 0.0000 24527.0472 -36800.7472 311.6929 -61327.7945 -36623.8532 310.5336 -138.9007 -119.1139 352294.8221 -9.1814 -9.2731 WRITING COORDINATES TO DCD FILE AT STEP 40810000 WRITING COORDINATES TO RESTART FILE AT STEP 40810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40810000 437.423 373.208 -40.0042 373.208 -147.745 259.853 -40.0042 259.853 204.113 GPRESSURE: 40810000 421.755 440.336 -185.79 318.654 -171.218 373.606 34.9262 326.315 263.436 PRESSAVG: 40810000 22.9133 13.8398 50.9966 13.8398 -33.6952 15.7445 50.9966 15.7445 -16.6599 GPRESSAVG: 40810000 22.3648 12.7795 50.3996 12.9728 -33.3775 15.5843 50.148 13.0821 -14.8427 TIMING: 40810000 CPU: 20597.2, 0.00970094/step Wall: 20597.2, 0.00970094/step, 24.7643 hours remaining, 3908.511719 MB of memory 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 1871.8018 10489.7291 6960.9794 100.8372 -81722.0600 784.2365 0.0000 0.0000 24264.0702 -37250.4059 308.3510 -61514.4760 -37068.9609 310.2492 164.5969 171.3244 350447.3536 -9.1473 -8.6185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40810000 WRITING VELOCITIES TO RESTART FILE AT STEP 40810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40810500 222.613 -175.784 -97.3643 -175.784 -99.8847 125.564 -97.3643 125.564 -298.432 GPRESSURE: 40810500 205.461 -196.883 -140.409 -193.058 -60.0438 142.625 -168.156 -14.2321 -247.526 PRESSAVG: 40810500 65.6254 15.5634 -9.33641 15.5634 -3.48422 20.1195 -9.33641 20.1195 11.5926 GPRESSAVG: 40810500 66.3793 12.9124 -9.23604 17.5512 -3.8656 18.8132 -12.023 21.4209 12.9573 TIMING: 40810500 CPU: 20602, 0.00964262/step Wall: 20602, 0.00964262/step, 24.6141 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40810500 1936.0453 10454.6251 6881.5567 86.5154 -81373.8759 510.3711 0.0000 0.0000 24363.5976 -37141.1647 309.6158 -61504.7622 -36960.0738 309.9081 -58.5680 -34.0361 350606.7670 24.5779 25.1570 LDB: ============= START OF LOAD BALANCING ============== 20604.2 LDB: ============== END OF LOAD BALANCING =============== 20604.2 LDB: =============== DONE WITH MIGRATION ================ 20604.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20604.6 LDB: Largest compute 2577 load 0.043388 is 13.1% of average load 0.329953 LDB: Average compute 0.012434 is 3.8% of average load 0.329953 LDB: TIME 20604.6 LOAD: AVG 0.329953 MAX 0.362373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20604.6 LOAD: AVG 0.329953 MAX 0.362373 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20604.6 LOAD: AVG 0.329953 MAX 0.349485 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20604.6 LDB: =============== DONE WITH MIGRATION ================ 20604.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40811000 -98.7547 -156.927 91.5594 -156.927 -295.1 -220.004 91.5594 -220.004 -112.187 GPRESSURE: 40811000 -39.9715 -31.3999 3.23807 -125.869 -307.145 19.4441 101.088 -34.5844 -118.71 PRESSAVG: 40811000 -18.9988 63.796 -61.6719 63.796 -6.10156 -18.8041 -61.6719 -18.8041 -51.2899 GPRESSAVG: 40811000 -18.0333 65.9972 -61.9602 61.7142 -5.60915 -20.248 -61.3941 -20.9984 -52.5085 TIMING: 40811000 CPU: 20606.8, 0.00960642/step Wall: 20606.8, 0.00960642/step, 24.5204 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40811000 1838.4017 10519.8004 6889.0659 83.6748 -81335.6713 600.8117 0.0000 0.0000 24540.4670 -36863.4498 311.8634 -61403.9168 -36680.8425 309.9805 -168.6807 -155.2755 352189.3939 -25.4634 -25.3837 PRESSURE: 40811500 295.202 483.923 -71.0722 483.923 -7.14609 -218.518 -71.0722 -218.518 -29.2318 GPRESSURE: 40811500 294.5 558.906 6.70888 499.557 61.5499 -233.339 60.8523 -121.915 -13.6769 PRESSAVG: 40811500 -89.3439 21.9287 -10.8055 21.9287 18.8003 -25.8707 -10.8055 -25.8707 15.6248 GPRESSAVG: 40811500 -89.7409 21.7751 -8.96041 24.4788 17.0442 -24.3271 -11.8464 -25.1376 17.0387 TIMING: 40811500 CPU: 20611.6, 0.00958863/step Wall: 20611.6, 0.00958863/step, 24.4737 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40811500 1867.6034 10499.1584 6882.1094 84.2977 -81221.0016 496.7458 0.0000 0.0000 24400.8687 -36990.2183 310.0894 -61391.0871 -36800.1656 311.1261 86.2748 114.1243 349610.8771 -18.3063 -18.5527 PRESSURE: 40812000 -401.017 -266.542 -54.5853 -266.542 -312.564 42.0001 -54.5853 42.0001 -244.793 GPRESSURE: 40812000 -271.253 -189.725 39.3337 -284.845 -392.31 79.294 -267.152 50.4925 -255.944 PRESSAVG: 40812000 48.7478 13.6337 16.6716 13.6337 -15.3112 26.8967 16.6716 26.8967 0.179882 GPRESSAVG: 40812000 49.6164 11.2088 15.3083 13.9345 -14.5903 26.9366 14.4945 24.161 0.548552 TIMING: 40812000 CPU: 20616.4, 0.00961873/step Wall: 20616.4, 0.00961873/step, 24.5491 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40812000 1928.5094 10411.5488 6933.1588 92.2131 -81361.7256 527.3268 0.0000 0.0000 24545.7223 -36923.2464 311.9302 -61468.9687 -36741.6012 311.3318 -319.4583 -306.5022 351130.4174 11.2055 11.8582 LDB: ============= START OF LOAD BALANCING ============== 20619.5 LDB: ============== END OF LOAD BALANCING =============== 20619.5 LDB: =============== DONE WITH MIGRATION ================ 20619.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20619.9 LDB: Largest compute 100 load 0.045699 is 13.9% of average load 0.329813 LDB: Average compute 0.012430 is 3.8% of average load 0.329813 LDB: TIME 20619.9 LOAD: AVG 0.329813 MAX 0.350317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20619.9 LOAD: AVG 0.329813 MAX 0.350317 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20619.9 LOAD: AVG 0.329813 MAX 0.348557 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20619.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20619.9 PRESSURE: 40812500 -129.263 180.554 -30.7909 180.554 -451.223 -180.99 -30.7909 -180.99 237.093 GPRESSURE: 40812500 -111.299 -28.6211 -30.5438 -40.9386 -331.706 -308.663 -25.5185 -152.193 114.708 PRESSAVG: 40812500 9.80843 44.2801 23.1738 44.2801 -14.8822 0.958888 23.1738 0.958888 42.5977 GPRESSAVG: 40812500 9.3422 44.493 23.1915 45.4195 -17.4608 -0.0862868 26.4581 2.33466 42.6747 TIMING: 40812500 CPU: 20621.2, 0.00972456/step Wall: 20621.2, 0.00972456/step, 24.8179 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40812500 1904.7877 10449.7416 6858.6898 87.0527 -81243.1449 586.5718 0.0000 0.0000 24279.0816 -37077.2197 308.5417 -61356.3013 -36904.0191 310.1201 -114.4642 -109.4326 350283.6481 12.5080 11.5187 PRESSURE: 40813000 690.11 -167.158 -191.677 -167.158 597.625 -118.559 -191.677 -118.559 225.593 GPRESSURE: 40813000 752.443 -242.316 -101.851 -43.3668 598.292 -134.01 -206.487 -68.7781 164.992 PRESSAVG: 40813000 43.0149 -20.7149 15.0589 -20.7149 -27.2409 27.2039 15.0589 27.2039 18.4837 GPRESSAVG: 40813000 43.9077 -20.5517 14.4424 -18.8238 -26.7356 27.0209 13.7636 25.5174 17.371 TIMING: 40813000 CPU: 20626.1, 0.00972909/step Wall: 20626.1, 0.00972909/step, 24.8281 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40813000 1930.9297 10460.0945 6891.9405 95.1553 -81831.0738 889.8173 0.0000 0.0000 24433.2288 -37129.9077 310.5007 -61563.1365 -36961.7012 310.3280 504.4430 505.2422 350054.7467 11.4192 11.5143 PRESSURE: 40813500 -53.4246 -133.973 167.806 -133.973 207.821 -281.444 167.806 -281.444 200.592 GPRESSURE: 40813500 6.23361 -87.4123 188.137 -130.527 134.229 -203.279 269.106 -152.355 287.104 PRESSAVG: 40813500 23.2201 26.198 5.82307 26.198 -51.0887 13.6235 5.82307 13.6235 12.9918 GPRESSAVG: 40813500 25.5341 28.7919 5.1848 26.1989 -52.6641 13.6536 5.90203 13.9377 13.536 TIMING: 40813500 CPU: 20630.9, 0.00963676/step Wall: 20630.9, 0.00963676/step, 24.5911 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40813500 1914.2968 10289.8913 6916.7840 91.7506 -81466.2149 664.5082 0.0000 0.0000 24417.9066 -37171.0774 310.3059 -61588.9840 -36988.6025 309.4775 118.3293 142.5221 350307.5997 -4.9589 -4.5313 LDB: ============= START OF LOAD BALANCING ============== 20635.1 LDB: ============== END OF LOAD BALANCING =============== 20635.1 LDB: =============== DONE WITH MIGRATION ================ 20635.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20635.5 LDB: Largest compute 2557 load 0.042732 is 12.9% of average load 0.330728 LDB: Average compute 0.012437 is 3.8% of average load 0.330728 LDB: TIME 20635.5 LOAD: AVG 0.330728 MAX 0.353175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20635.5 LOAD: AVG 0.330728 MAX 0.353175 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20635.5 LOAD: AVG 0.330728 MAX 0.349788 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20635.5 LDB: =============== DONE WITH MIGRATION ================ 20635.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40814000 -211.183 5.6839 355.688 5.6839 -645.705 -156.06 355.688 -156.06 285.957 GPRESSURE: 40814000 -192.482 -68.3698 291.885 -59.1403 -549.601 -195.498 150.867 -248.768 214.907 PRESSAVG: 40814000 -60.3054 61.1061 -4.10102 61.1061 30.2545 -49.356 -4.10102 -49.356 12.4383 GPRESSAVG: 40814000 -62.3192 62.0629 -5.49633 59.3047 32.3706 -50.8356 -2.79415 -48.5692 15.2454 TIMING: 40814000 CPU: 20635.8, 0.00972366/step Wall: 20635.8, 0.00972366/step, 24.8115 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40814000 1912.3272 10463.3045 6928.3064 95.6029 -81280.9786 535.5106 0.0000 0.0000 24407.5542 -36938.3728 310.1744 -61345.9270 -36766.5012 309.6517 -190.3105 -175.7253 350708.7002 -5.8708 -4.9011 PRESSURE: 40814500 378.888 276.33 77.7965 276.33 -167.439 -55.8415 77.7965 -55.8415 -359.031 GPRESSURE: 40814500 408.438 203.13 186.576 318.276 -190.924 -68.1498 -152.152 180.299 -274.581 PRESSAVG: 40814500 81.2695 82.3874 41.4821 82.3874 -56.8342 -15.2764 41.4821 -15.2764 27.2207 GPRESSAVG: 40814500 82.1621 80.0032 42.4785 82.6455 -55.587 -13.5972 41.2034 -13.3255 27.7885 TIMING: 40814500 CPU: 20640.6, 0.00969458/step Wall: 20640.6, 0.00969458/step, 24.736 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40814500 1954.7138 10487.3093 6893.2948 92.9599 -81621.7393 690.2122 0.0000 0.0000 24600.1348 -36903.1146 312.6217 -61503.2494 -36725.3135 310.6854 -49.1944 -19.0225 351688.6686 17.2187 18.1212 PRESSURE: 40815000 337.459 -289.322 90.3934 -289.322 113.737 -83.0008 90.3934 -83.0008 -210.318 GPRESSURE: 40815000 389.166 -519.44 -41.377 -185.209 103.552 -254.803 -15.855 -16.2419 -213.822 PRESSAVG: 40815000 -8.12875 91.5941 -74.4966 91.5941 4.33608 55.0409 -74.4966 55.0409 20.1441 GPRESSAVG: 40815000 -7.08334 92.7154 -75.826 88.5175 4.65772 56.7574 -73.4841 54.2865 20.6974 TIMING: 40815000 CPU: 20645.5, 0.00970787/step Wall: 20645.5, 0.00970787/step, 24.7685 hours remaining, 3908.511719 MB of memory 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 1949.1954 10554.4543 6898.7908 95.5310 -81591.9710 794.9427 0.0000 0.0000 24497.5591 -36801.4977 311.3182 -61299.0568 -36628.4837 311.2331 80.2930 92.9651 351243.5378 5.4505 6.0906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40815000 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 LDB: ============= START OF LOAD BALANCING ============== 20650.6 LDB: ============== END OF LOAD BALANCING =============== 20650.6 LDB: =============== DONE WITH MIGRATION ================ 20650.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20651 LDB: Largest compute 100 load 0.046157 is 14.0% of average load 0.328581 LDB: Average compute 0.012447 is 3.8% of average load 0.328581 LDB: TIME 20651 LOAD: AVG 0.328581 MAX 0.354795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20651 LOAD: AVG 0.328581 MAX 0.354795 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20651 LOAD: AVG 0.328581 MAX 0.347034 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20651 LDB: =============== DONE WITH MIGRATION ================ 20651 Info: useSync: 1 useProxySync: 0 PRESSURE: 40815500 155.187 25.9562 193.488 25.9562 -90.8741 526.087 193.488 526.087 -422.98 GPRESSURE: 40815500 73.7465 188.6 208.858 -37.9388 -141.948 378.161 155.509 366.872 -283.525 PRESSAVG: 40815500 28.7775 78.5448 -73.7955 78.5448 -31.5713 34.4463 -73.7955 34.4463 19.9581 GPRESSAVG: 40815500 28.8545 79.397 -71.8927 79.1765 -33.1232 35.9363 -73.9914 35.8374 20.3667 TIMING: 40815500 CPU: 20650.4, 0.00971828/step Wall: 20650.4, 0.00971828/step, 24.7938 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40815500 1908.0924 10441.8588 6905.1939 85.2626 -81301.8534 694.1545 0.0000 0.0000 24403.7567 -36863.5346 310.1261 -61267.2913 -36690.3297 311.1988 -119.5554 -117.2422 351720.5824 5.7214 5.3660 PRESSURE: 40816000 21.7135 63.7983 7.71367 63.7983 -172.595 -106.03 7.71367 -106.03 -208.007 GPRESSURE: 40816000 37.4942 -43.5781 55.9996 183.985 -173.505 -115.695 25.3916 -128.914 -182.344 PRESSAVG: 40816000 36.8705 -4.84631 -65.2564 -4.84631 -14.9414 -24.861 -65.2564 -24.861 -12.2464 GPRESSAVG: 40816000 38.6799 -4.57795 -66.1986 -4.83498 -14.5762 -25.8195 -65.0357 -26.4387 -14.4475 TIMING: 40816000 CPU: 20655.1, 0.00956404/step Wall: 20655.1, 0.00956404/step, 24.3989 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40816000 1980.4490 10564.9157 6832.5419 84.9532 -81528.5902 655.4416 0.0000 0.0000 24533.3763 -36876.9125 311.7733 -61410.2888 -36692.6367 311.0323 -119.6296 -106.1184 351163.1269 3.2275 3.2187 PRESSURE: 40816500 263.5 -245.483 -338.464 -245.483 100.195 -33.3327 -338.464 -33.3327 223.425 GPRESSURE: 40816500 330.713 -391.13 -212.847 -212.745 -2.02339 6.9711 -335.991 169.781 314.944 PRESSAVG: 40816500 -23.3674 39.2601 -20.4606 39.2601 44.4586 23.8293 -20.4606 23.8293 -4.31208 GPRESSAVG: 40816500 -23.8337 39.8289 -20.3778 39.7239 44.6851 24.0277 -19.3701 23.2734 -3.87254 TIMING: 40816500 CPU: 20659.9, 0.0095069/step Wall: 20659.9, 0.0095069/step, 24.2518 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40816500 1874.7934 10468.6102 6888.2292 91.5878 -81579.9394 648.6105 0.0000 0.0000 24297.9744 -37310.1338 308.7818 -61608.1082 -37131.5822 310.3844 195.7067 214.5444 350709.2861 5.5930 5.6596 LDB: ============= START OF LOAD BALANCING ============== 20665.9 LDB: ============== END OF LOAD BALANCING =============== 20665.9 LDB: =============== DONE WITH MIGRATION ================ 20665.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20666.3 LDB: Largest compute 2465 load 0.044053 is 13.4% of average load 0.329868 LDB: Average compute 0.012429 is 3.8% of average load 0.329868 LDB: TIME 20666.3 LOAD: AVG 0.329868 MAX 0.352808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20666.3 LOAD: AVG 0.329868 MAX 0.352808 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20666.3 LOAD: AVG 0.329868 MAX 0.348907 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20666.3 LDB: =============== DONE WITH MIGRATION ================ 20666.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40817000 -243.107 -59.1902 105.571 -59.1902 265.095 -237.484 105.571 -237.484 -253.442 GPRESSURE: 40817000 -126.901 86.1176 259.956 -28.1105 159.558 -189.913 -101.384 -108.911 -237.432 PRESSAVG: 40817000 -14.1283 -16.4068 -33.4696 -16.4068 21.551 46.4703 -33.4696 46.4703 -44.4302 GPRESSAVG: 40817000 -13.4981 -17.6656 -36.6016 -17.2976 18.6714 46.8629 -32.5245 46.1007 -45.7656 TIMING: 40817000 CPU: 20664.7, 0.00959212/step Wall: 20664.7, 0.00959211/step, 24.4679 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40817000 1925.5623 10355.2890 6887.1403 94.1811 -81866.1788 875.8619 0.0000 0.0000 24343.8757 -37384.2686 309.3651 -61728.1443 -37204.8239 309.3004 -77.1513 -68.2581 350251.7497 -12.3359 -13.5308 PRESSURE: 40817500 119.667 -172.244 171.342 -172.244 28.3598 -170.075 171.342 -170.075 3.76499 GPRESSURE: 40817500 216.904 -312.391 198.908 -63.0694 150.33 -0.734521 174.607 -5.06385 -139.987 PRESSAVG: 40817500 -16.275 -32.9922 12.3657 -32.9922 36.8331 60.7573 12.3657 60.7573 7.44415 GPRESSAVG: 40817500 -18.4294 -32.9047 13.0721 -32.6195 35.5158 60.7831 12.115 59.1216 8.674 TIMING: 40817500 CPU: 20669.4, 0.0095026/step Wall: 20669.4, 0.0095026/step, 24.2382 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40817500 1940.3112 10516.7076 6900.2855 96.9356 -81694.2443 873.6864 0.0000 0.0000 24165.3103 -37201.0077 307.0959 -61366.3180 -37029.8269 309.3764 50.5973 75.7490 351658.2732 9.3341 8.5868 PRESSURE: 40818000 -257.935 277.779 -194.229 277.779 -115.918 -144.844 -194.229 -144.844 103.277 GPRESSURE: 40818000 -158.781 258.144 -173.26 166.895 3.28623 59.408 -157.597 -144.057 -7.34542 PRESSAVG: 40818000 17.1457 -3.44177 46.151 -3.44177 41.16 45.9409 46.151 45.9409 -19.0967 GPRESSAVG: 40818000 15.7315 -2.47752 45.305 -3.91367 41.121 47.1297 49.0382 45.9797 -19.3695 TIMING: 40818000 CPU: 20674.3, 0.00963452/step Wall: 20674.3, 0.00963451/step, 24.5734 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40818000 1921.3650 10322.9097 6882.8636 76.4713 -81380.7142 552.3410 0.0000 0.0000 24319.6011 -37305.1626 309.0567 -61624.7636 -37115.5534 308.5353 -90.1919 -54.2801 351586.1483 13.0697 12.4943 PRESSURE: 40818500 140.482 55.8233 -254.329 55.8233 279.014 158.24 -254.329 158.24 274.388 GPRESSURE: 40818500 21.4439 168.707 -394.495 -119.591 403.988 328.413 -216.058 1.61612 298.168 PRESSAVG: 40818500 43.4813 -8.54656 81.5761 -8.54656 -8.1112 17.6457 81.5761 17.6457 20.56 GPRESSAVG: 40818500 43.0366 -11.0724 81.8442 -7.92575 -7.00913 17.2611 78.8902 17.0381 22.4979 TIMING: 40818500 CPU: 20679.1, 0.00968392/step Wall: 20679.1, 0.00968392/step, 24.698 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40818500 1843.1073 10460.9036 6963.1949 78.1170 -81377.9408 644.6666 0.0000 0.0000 24399.4717 -36988.4797 310.0717 -61387.9514 -36813.9986 310.2981 231.2946 241.1999 349472.5939 18.6434 19.5084 LDB: ============= START OF LOAD BALANCING ============== 20681.3 LDB: ============== END OF LOAD BALANCING =============== 20681.3 LDB: =============== DONE WITH MIGRATION ================ 20681.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20681.7 LDB: Largest compute 78 load 0.045191 is 13.7% of average load 0.330883 LDB: Average compute 0.012493 is 3.8% of average load 0.330883 LDB: TIME 20681.7 LOAD: AVG 0.330883 MAX 0.355886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3908.51 MB LDB: TIME 20681.7 LOAD: AVG 0.330883 MAX 0.355886 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: TIME 20681.7 LOAD: AVG 0.330883 MAX 0.350001 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3908.51 MB LDB: ============== END OF LOAD BALANCING =============== 20681.7 LDB: =============== DONE WITH MIGRATION ================ 20681.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40819000 292.027 -69.7997 -184.814 -69.7997 -26.2385 700.943 -184.814 700.943 302.667 GPRESSURE: 40819000 399.397 76.0342 -104.962 -67.6682 -38.9019 818.343 -335.338 757.473 273.068 PRESSAVG: 40819000 -2.75184 -18.9398 19.402 -18.9398 29.6043 25.7569 19.402 25.7569 32.6032 GPRESSAVG: 40819000 -3.32459 -18.8796 19.9565 -19.0839 30.573 26.6178 21.1759 26.3828 33.7139 TIMING: 40819000 CPU: 20683.9, 0.00962972/step Wall: 20683.9, 0.00962972/step, 24.5585 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40819000 1869.0311 10369.0106 6907.8692 97.4592 -81807.2562 879.5216 0.0000 0.0000 24460.5828 -37223.7818 310.8483 -61684.3646 -37039.9216 310.2406 189.4849 211.1877 350870.5814 19.8186 20.3208 PRESSURE: 40819500 -488.472 -50.8601 274.148 -50.8601 -1007.32 -162.917 274.148 -162.917 -344.808 GPRESSURE: 40819500 -574.483 82.0616 174.732 -121.059 -928.614 -229.832 202.012 107.077 -307.205 PRESSAVG: 40819500 2.18356 32.2295 30.4778 32.2295 19.8936 16.9423 30.4778 16.9423 -16.0994 GPRESSAVG: 40819500 2.30233 32.1766 30.6426 31.5536 19.6692 15.8684 29.3336 16.3271 -16.3562 TIMING: 40819500 CPU: 20688.7, 0.00965036/step Wall: 20688.7, 0.00965036/step, 24.6098 hours remaining, 3908.511719 MB of memory in use. ENERGY: 40819500 1961.4856 10425.1004 6860.8592 82.0585 -81588.3947 632.0018 0.0000 0.0000 24353.3080 -37273.5811 309.4850 -61626.8891 -37091.6687 310.3599 -613.5329 -603.4339 351906.4050 1.9926 1.8718 PRESSURE: 40820000 -289.389 242.741 297.539 242.741 -310.304 337.921 297.539 337.921 381.885 GPRESSURE: 40820000 -183.464 155.772 234.627 103.355 -315.61 365.503 361.907 288.239 261.485 PRESSAVG: 40820000 0.439801 -2.62526 33.2479 -2.62526 -10.168 30.7003 33.2479 30.7003 1.11821 GPRESSAVG: 40820000 -0.197198 -1.81365 32.8826 -5.81995 -9.88716 30.5051 34.1359 29.6171 1.42706 TIMING: 40820000 CPU: 20693.5, 0.00957754/step Wall: 20693.5, 0.00957754/step, 24.4227 hours remaining, 3914.511719 MB of memory 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 1949.6854 10411.3846 6845.1472 80.9287 -81700.0273 827.7528 0.0000 0.0000 24357.0777 -37228.0508 309.5329 -61585.1285 -37051.3944 309.2515 -72.6025 -79.1961 351587.3150 -2.8700 -2.8858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40820000 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 LDB: ============= START OF LOAD BALANCING ============== 20696.7 LDB: ============== END OF LOAD BALANCING =============== 20696.7 LDB: =============== DONE WITH MIGRATION ================ 20696.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20697.1 LDB: Largest compute 2901 load 0.042833 is 13.1% of average load 0.327827 LDB: Average compute 0.012398 is 3.8% of average load 0.327827 LDB: TIME 20697.1 LOAD: AVG 0.327827 MAX 0.350289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20697.1 LOAD: AVG 0.327827 MAX 0.350289 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20697.1 LOAD: AVG 0.327827 MAX 0.347085 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20697.1 LDB: =============== DONE WITH MIGRATION ================ 20697.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40820500 11.5322 -177.605 317.697 -177.605 594.395 407.056 317.697 407.056 376.276 GPRESSURE: 40820500 60.433 -25.9557 202.194 -104.507 673.75 275.211 382.793 310.183 301.693 PRESSAVG: 40820500 31.8643 20.9969 64.2326 20.9969 5.82836 -33.1071 64.2326 -33.1071 11.9315 GPRESSAVG: 40820500 31.3293 20.151 66.3326 20.7594 6.37652 -33.2521 63.6312 -31.5232 11.5961 TIMING: 40820500 CPU: 20698.4, 0.00967041/step Wall: 20698.4, 0.00967041/step, 24.6582 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40820500 1904.4371 10384.1570 6901.9966 93.2628 -81589.4396 705.3360 0.0000 0.0000 24456.8674 -37143.3826 310.8011 -61600.2500 -36975.8870 309.8525 327.4012 345.2919 350035.9886 16.5414 16.4340 PRESSURE: 40821000 75.2009 22.2316 -92.0537 22.2316 -197.47 177.796 -92.0537 177.796 418.714 GPRESSURE: 40821000 84.3073 -107.097 -210.605 136.553 -107.254 217.561 -189.807 129.083 368.038 PRESSAVG: 40821000 -9.561 29.8434 58.8493 29.8434 25.4318 -72.7769 58.8493 -72.7769 -9.19071 GPRESSAVG: 40821000 -11.3238 29.2514 58.4084 27.7671 27.6072 -71.9637 58.5914 -72.0542 -10.8631 TIMING: 40821000 CPU: 20703.2, 0.00961068/step Wall: 20703.2, 0.00961068/step, 24.5046 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40821000 1899.3811 10441.6943 6912.2473 78.6017 -81666.5932 726.0138 0.0000 0.0000 24310.1810 -37298.4739 308.9369 -61608.6548 -37125.1014 309.8833 98.8151 115.0305 350262.5342 2.2267 1.8068 PRESSURE: 40821500 196.544 -15.658 -133.875 -15.658 243.403 -235.82 -133.875 -235.82 22.6197 GPRESSURE: 40821500 207.539 269.599 -230.627 -79.8379 422.71 -55.8538 -287.68 -124.709 -1.93411 PRESSAVG: 40821500 19.9246 30.4116 79.255 30.4116 30.2951 -15.1085 79.255 -15.1085 4.07497 GPRESSAVG: 40821500 19.3505 29.198 80.111 30.0524 28.4808 -15.5289 76.3069 -14.5819 3.13306 TIMING: 40821500 CPU: 20708, 0.00966919/step Wall: 20708, 0.00966919/step, 24.6524 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40821500 1910.0393 10457.9216 6859.9097 89.0249 -81381.5400 548.1172 0.0000 0.0000 24345.9228 -37170.6044 309.3912 -61516.5273 -36992.1432 309.5463 154.1891 209.4380 350617.2553 18.0982 16.9881 LDB: ============= START OF LOAD BALANCING ============== 20712.1 LDB: ============== END OF LOAD BALANCING =============== 20712.1 LDB: =============== DONE WITH MIGRATION ================ 20712.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20712.5 LDB: Largest compute 2466 load 0.045909 is 13.9% of average load 0.330556 LDB: Average compute 0.012437 is 3.8% of average load 0.330556 LDB: TIME 20712.5 LOAD: AVG 0.330556 MAX 0.363348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20712.5 LOAD: AVG 0.330556 MAX 0.363348 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20712.5 LOAD: AVG 0.330556 MAX 0.349622 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20712.5 LDB: =============== DONE WITH MIGRATION ================ 20712.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40822000 -233.506 -42.9299 105.331 -42.9299 -93.1342 -11.3424 105.331 -11.3424 268.799 GPRESSURE: 40822000 -206.463 0.689087 94.1408 6.73948 -8.57038 -0.336775 190.807 -115.557 154.121 PRESSAVG: 40822000 11.7619 25.6782 46.1544 25.6782 -45.6861 -93.97 46.1544 -93.97 21.74 GPRESSAVG: 40822000 11.0053 26.9405 46.4558 24.9811 -45.7358 -93.7573 44.8976 -95.6363 22.2614 TIMING: 40822000 CPU: 20712.8, 0.00958605/step Wall: 20712.8, 0.00958605/step, 24.4391 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40822000 1908.7868 10553.6897 6827.1407 88.5876 -81840.7161 742.7116 0.0000 0.0000 24635.1882 -37084.6115 313.0672 -61719.7996 -36905.5518 310.2662 -19.2803 -20.3040 350416.0571 -4.0614 -4.1564 PRESSURE: 40822500 -344.358 -48.2629 -101.446 -48.2629 -485.645 186.999 -101.446 186.999 -433.246 GPRESSURE: 40822500 -130.76 -60.8627 -134.552 100.656 -547.204 41.4522 -135.411 166.443 -545.105 PRESSAVG: 40822500 -35.7113 50.6383 -17.3165 50.6383 -12.526 -4.60478 -17.3165 -4.60478 14.9572 GPRESSAVG: 40822500 -36.0676 49.1456 -18.4228 49.3641 -12.5919 -5.4915 -16.5185 -3.18999 15.0624 TIMING: 40822500 CPU: 20717.6, 0.00957031/step Wall: 20717.6, 0.00957031/step, 24.3976 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40822500 1961.6471 10590.0392 6867.2201 89.9807 -81411.5198 570.1695 0.0000 0.0000 24173.6378 -37158.8256 307.2017 -61332.4633 -36983.5622 310.6685 -421.0829 -407.6896 352352.5933 -11.0934 -11.1990 PRESSURE: 40823000 -605.689 25.6944 38.5323 25.6944 -749.396 -37.2786 38.5323 -37.2786 -603.112 GPRESSURE: 40823000 -436.672 133.276 -19.7614 86.2653 -812.757 60.338 393.87 -82.0316 -623.634 PRESSAVG: 40823000 0.165573 10.4901 48.9251 10.4901 26.6398 -11.9606 48.9251 -11.9606 15.7639 GPRESSAVG: 40823000 -0.729429 12.5197 50.0772 10.5936 29.7542 -10.4911 48.8661 -10.5171 14.3372 TIMING: 40823000 CPU: 20722.3, 0.00954272/step Wall: 20722.3, 0.00954272/step, 24.326 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40823000 1950.9174 10528.0370 6879.2307 84.8201 -81491.2657 688.1101 0.0000 0.0000 24327.0338 -37033.1165 309.1511 -61360.1503 -36852.7923 309.4879 -652.7321 -624.3544 351294.3150 14.1897 14.4540 LDB: ============= START OF LOAD BALANCING ============== 20727.4 LDB: ============== END OF LOAD BALANCING =============== 20727.4 LDB: =============== DONE WITH MIGRATION ================ 20727.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20727.8 LDB: Largest compute 2578 load 0.045377 is 13.8% of average load 0.329086 LDB: Average compute 0.012437 is 3.8% of average load 0.329086 LDB: TIME 20727.8 LOAD: AVG 0.329086 MAX 0.354467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20727.8 LOAD: AVG 0.329086 MAX 0.354467 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20727.8 LOAD: AVG 0.329086 MAX 0.348604 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20727.8 LDB: =============== DONE WITH MIGRATION ================ 20727.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40823500 -64.9748 116.877 224.024 116.877 -243.175 -96.8286 224.024 -96.8286 338.174 GPRESSURE: 40823500 -213.519 84.7726 305.259 29.2876 -152.795 39.3802 234.41 -19.7906 428.972 PRESSAVG: 40823500 -37.5391 60.801 21.9309 60.801 16.953 1.56306 21.9309 1.56306 -8.68373 GPRESSAVG: 40823500 -37.8698 59.9258 21.8132 59.5195 17.2349 0.152052 20.6909 1.95128 -9.77685 TIMING: 40823500 CPU: 20727.1, 0.00958223/step Wall: 20727.1, 0.00958223/step, 24.4254 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40823500 1895.4994 10369.4084 6917.4188 91.3616 -81483.6766 679.5950 0.0000 0.0000 24302.7168 -37227.6767 308.8421 -61530.3935 -37049.0748 309.3080 10.0082 20.8860 350853.9983 -9.7566 -10.1372 PRESSURE: 40824000 -225.87 -80.6922 -312.684 -80.6922 -138.645 302.731 -312.684 302.731 -158.998 GPRESSURE: 40824000 -176.119 -48.7561 -338.725 -103.216 -165.801 231.266 -7.64213 505.996 -141.17 PRESSAVG: 40824000 -11.9302 71.305 21.1955 71.305 26.7535 -26.4135 21.1955 -26.4135 35.614 GPRESSAVG: 40824000 -10.6654 71.4242 19.5248 72.6741 27.5311 -28.7743 20.5658 -23.2888 35.6019 TIMING: 40824000 CPU: 20731.9, 0.00951286/step Wall: 20731.9, 0.00951286/step, 24.2472 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40824000 1894.8322 10408.7125 6921.1573 86.0103 -81263.4139 489.1715 0.0000 0.0000 24456.3785 -37007.1516 310.7948 -61463.5301 -36833.5272 308.9170 -174.5042 -161.0300 351035.1979 16.8124 17.4892 PRESSURE: 40824500 88.5113 -23.0718 211.084 -23.0718 369.68 480.724 211.084 480.724 -61.3616 GPRESSURE: 40824500 89.4598 -26.376 131.128 84.0098 402.212 511.359 46.7743 433.977 -30.7631 PRESSAVG: 40824500 -49.3779 59.4097 -64.2382 59.4097 48.8904 -31.5325 -64.2382 -31.5325 -10.5228 GPRESSAVG: 40824500 -49.8709 60.2705 -63.6146 59.091 49.591 -29.8432 -64.0798 -35.2824 -9.40892 TIMING: 40824500 CPU: 20736.7, 0.00958939/step Wall: 20736.7, 0.00958939/step, 24.441 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40824500 1892.1320 10349.0864 6851.7928 87.5448 -81356.0379 731.8216 0.0000 0.0000 24220.9262 -37222.7340 307.8027 -61443.6603 -37044.6231 309.0933 132.2767 153.6362 350711.8469 -3.6701 -3.2296 LDB: ============= START OF LOAD BALANCING ============== 20742.7 LDB: ============== END OF LOAD BALANCING =============== 20742.7 LDB: =============== DONE WITH MIGRATION ================ 20742.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20743.1 LDB: Largest compute 2557 load 0.041037 is 12.5% of average load 0.329432 LDB: Average compute 0.012466 is 3.8% of average load 0.329432 LDB: TIME 20743.1 LOAD: AVG 0.329432 MAX 0.350938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20743.1 LOAD: AVG 0.329432 MAX 0.350938 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20743.1 LOAD: AVG 0.329432 MAX 0.348828 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20743.1 LDB: =============== DONE WITH MIGRATION ================ 20743.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40825000 -804.411 148.17 -204.398 148.17 7.79341 310.863 -204.398 310.863 -452.209 GPRESSURE: 40825000 -760.332 140.111 -258.148 125.282 42.1193 316.302 -305.092 212.818 -518.472 PRESSAVG: 40825000 -36.7741 -17.7701 -26.5014 -17.7701 45.315 -18.1243 -26.5014 -18.1243 -7.37779 GPRESSAVG: 40825000 -35.107 -19.0572 -27.9782 -17.7948 44.791 -18.811 -26.3106 -17.1001 -8.3555 TIMING: 40825000 CPU: 20741.5, 0.00956615/step Wall: 20741.5, 0.00956615/step, 24.3804 hours remaining, 3914.511719 MB of memory 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 1940.7947 10386.8936 6900.5471 95.8633 -81171.7471 424.3431 0.0000 0.0000 24423.0335 -37000.2719 310.3711 -61423.3054 -36809.9879 309.1275 -416.2757 -412.2282 351390.6186 0.3877 0.4428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40825000 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: 40825500 -247.799 136.56 9.48566 136.56 -353.746 242.694 9.48566 242.694 156.061 GPRESSURE: 40825500 -191.674 -2.49523 22.1383 -60.9009 -279.199 208.705 -173.778 125.812 70.7357 PRESSAVG: 40825500 -73.9157 28.2298 16.334 28.2298 36.1322 -44.3898 16.334 -44.3898 9.40772 GPRESSAVG: 40825500 -74.7154 31.0688 16.4831 29.2525 36.6513 -45.0082 13.8333 -44.2396 8.69807 TIMING: 40825500 CPU: 20746.3, 0.00965693/step Wall: 20746.3, 0.00965693/step, 24.6104 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40825500 1928.3175 10455.3484 6911.4423 88.3099 -81087.3372 559.0578 0.0000 0.0000 24673.7317 -36471.1295 313.5570 -61144.8612 -36292.3262 311.6612 -148.4947 -133.3789 351475.2020 -9.4586 -9.7887 PRESSURE: 40826000 -171.938 -156.618 188.485 -156.618 234.476 176.64 188.485 176.64 76.7347 GPRESSURE: 40826000 -115.292 -120.075 124.047 -243.465 179.468 133.679 88.132 189.384 108.351 PRESSAVG: 40826000 5.85843 -0.170721 27.6557 -0.170721 69.8966 -14.6741 27.6557 -14.6741 -2.51398 GPRESSAVG: 40826000 5.22825 -1.9734 27.8738 -1.43952 67.9745 -14.4098 29.0166 -14.9476 -1.92144 TIMING: 40826000 CPU: 20751.1, 0.00963086/step Wall: 20751.1, 0.00963086/step, 24.5426 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40826000 1875.9278 10629.1513 6914.6996 103.6773 -81336.4800 845.0689 0.0000 0.0000 24667.4244 -36300.5307 313.4768 -60967.9551 -36122.6588 313.4268 46.4242 57.5092 350511.7470 24.4137 23.7604 PRESSURE: 40826500 7.61157 -222.03 54.9999 -222.03 -361.174 -104.66 54.9999 -104.66 12.4037 GPRESSURE: 40826500 127.089 -159.984 102.002 4.78164 -484.814 -80.3725 269.287 -60.457 72.4872 PRESSAVG: 40826500 40.0512 -10.3723 -2.23254 -10.3723 -14.1962 15.1987 -2.23254 15.1987 5.29825 GPRESSAVG: 40826500 39.5606 -9.00558 -3.45543 -8.99537 -13.0646 16.1962 -1.94888 13.5935 3.58956 TIMING: 40826500 CPU: 20755.9, 0.00956136/step Wall: 20755.9, 0.00956136/step, 24.3642 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40826500 1923.7980 10595.8858 6894.4780 92.2888 -80656.1295 410.8038 0.0000 0.0000 24575.5639 -36163.3112 312.3095 -60738.8751 -35980.7897 314.3883 -113.7196 -95.0792 352768.9206 10.3844 10.0285 LDB: ============= START OF LOAD BALANCING ============== 20758.1 LDB: ============== END OF LOAD BALANCING =============== 20758.1 LDB: =============== DONE WITH MIGRATION ================ 20758.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20758.5 LDB: Largest compute 77 load 0.042897 is 13.1% of average load 0.328566 LDB: Average compute 0.012398 is 3.8% of average load 0.328566 LDB: TIME 20758.5 LOAD: AVG 0.328566 MAX 0.345639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20758.5 LOAD: AVG 0.328566 MAX 0.345639 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20758.5 LOAD: AVG 0.328566 MAX 0.345639 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20758.5 LDB: =============== DONE WITH MIGRATION ================ 20758.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40827000 -40.6705 -22.8327 -393.154 -22.8327 427.308 156.467 -393.154 156.467 250.26 GPRESSURE: 40827000 -16.9957 198.584 -487.055 -225.001 369.321 108.361 -365.275 118.816 289.376 PRESSAVG: 40827000 -63.9495 -43.6474 -31.8922 -43.6474 53.7861 -45.5269 -31.8922 -45.5269 22.8385 GPRESSAVG: 40827000 -63.7188 -46.2645 -31.4462 -44.5684 51.1932 -44.0031 -33.9655 -45.2074 25.0755 TIMING: 40827000 CPU: 20760.7, 0.00957001/step Wall: 20760.7, 0.00957001/step, 24.3849 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40827000 1855.5378 10532.8432 6894.5510 82.4406 -81377.7595 688.5745 0.0000 0.0000 24725.6630 -36598.1494 314.2169 -61323.8125 -36418.4269 314.2034 212.2991 213.9003 350754.3616 4.2250 4.1833 PRESSURE: 40827500 136.376 178.341 -173.751 178.341 50.26 134.865 -173.751 134.865 398.159 GPRESSURE: 40827500 245.163 67.0186 -151.405 274.305 68.4091 126.39 -115.708 16.2797 352.795 PRESSAVG: 40827500 46.1429 0.799574 -34.4991 0.799574 49.0637 44.9352 -34.4991 44.9352 24.2831 GPRESSAVG: 40827500 46.7468 1.83479 -33.2689 2.58477 47.4956 45.0319 -33.7822 45.5519 23.4997 TIMING: 40827500 CPU: 20765.5, 0.00960125/step Wall: 20765.5, 0.00960125/step, 24.4632 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40827500 1941.2853 10422.8361 6835.2965 74.7321 -81448.6232 536.6965 0.0000 0.0000 24816.2089 -36821.5679 315.3676 -61637.7768 -36642.8368 311.4777 194.9318 222.1226 350304.5524 39.8299 39.2474 PRESSURE: 40828000 61.3394 -42.2909 231.687 -42.2909 130.091 11.474 231.687 11.474 -352.69 GPRESSURE: 40828000 23.1803 -178.721 213.109 -173.798 160.835 -15.4992 280.187 -120.791 -299.613 PRESSAVG: 40828000 22.015 -11.6521 70.7774 -11.6521 -5.6157 -0.572655 70.7774 -0.572655 4.69393 GPRESSAVG: 40828000 21.9142 -11.3517 71.2196 -12.7702 -4.92491 0.405591 72.8213 0.981077 5.71286 TIMING: 40828000 CPU: 20770.3, 0.00962743/step Wall: 20770.3, 0.00962742/step, 24.5285 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40828000 1955.1155 10399.4925 6916.5341 79.2587 -81430.5412 626.6171 0.0000 0.0000 24419.8051 -37033.7184 310.3301 -61453.5235 -36855.2068 310.0632 -53.7532 -38.5325 350355.3881 7.0311 7.5674 LDB: ============= START OF LOAD BALANCING ============== 20773.4 LDB: ============== END OF LOAD BALANCING =============== 20773.4 LDB: =============== DONE WITH MIGRATION ================ 20773.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20773.8 LDB: Largest compute 2552 load 0.041659 is 12.6% of average load 0.330597 LDB: Average compute 0.012484 is 3.8% of average load 0.330597 LDB: TIME 20773.8 LOAD: AVG 0.330597 MAX 0.352737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20773.8 LOAD: AVG 0.330597 MAX 0.352737 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20773.8 LOAD: AVG 0.330597 MAX 0.348537 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20773.8 LDB: =============== DONE WITH MIGRATION ================ 20773.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40828500 134.356 -32.7861 43.8394 -32.7861 107.374 206.958 43.8394 206.958 285.361 GPRESSURE: 40828500 152.786 -33.6391 13.902 -36.1163 231.66 25.419 85.5187 61.0373 189.533 PRESSAVG: 40828500 6.41159 -25.2494 3.81822 -25.2494 23.1157 -22.4316 3.81822 -22.4316 -19.2279 GPRESSAVG: 40828500 5.70358 -25.175 4.01356 -25.1513 23.7713 -22.5657 2.99372 -23.1308 -21.0445 TIMING: 40828500 CPU: 20775.1, 0.00960088/step Wall: 20775.1, 0.00960088/step, 24.4596 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40828500 1913.3486 10522.6176 6920.3458 98.9078 -81456.6944 764.7566 0.0000 0.0000 24478.3278 -36758.3901 311.0738 -61236.7179 -36588.8588 310.7321 175.6971 191.3261 350460.5504 3.4331 2.8101 PRESSURE: 40829000 -390.542 -209.8 155.922 -209.8 -250.378 -348.898 155.922 -348.898 -419.123 GPRESSURE: 40829000 -436.008 -85.2737 230.615 -212.736 -207.782 -435.683 -55.9604 -256.39 -351.565 PRESSAVG: 40829000 -10.1189 5.88588 37.9027 5.88588 24.1489 -2.92196 37.9027 -2.92196 8.73385 GPRESSAVG: 40829000 -10.6977 5.21714 36.6962 6.41035 26.7373 -2.95492 37.1226 1.66359 8.60063 TIMING: 40829000 CPU: 20779.9, 0.00951399/step Wall: 20779.9, 0.00951399/step, 24.2369 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40829000 1912.6878 10420.5564 6894.5953 80.7915 -81088.8609 396.5004 0.0000 0.0000 24280.4008 -37103.3287 308.5585 -61383.7295 -36931.8119 311.5286 -353.3476 -331.7849 351067.4247 7.5879 8.2134 PRESSURE: 40829500 -116.222 -155.527 68.7814 -155.527 -289.779 96.1854 68.7814 96.1854 -66.0759 GPRESSURE: 40829500 -7.82919 -192.723 83.9669 -50.0904 -169.764 116.08 142.316 -24.5151 -210.232 PRESSAVG: 40829500 6.48225 -1.95519 49.0963 -1.95519 56.7737 50.5345 49.0963 50.5345 -17.4746 GPRESSAVG: 40829500 6.89875 -2.42867 46.5205 -0.831808 54.9637 50.5372 49.1761 48.8821 -17.3415 TIMING: 40829500 CPU: 20784.7, 0.00960079/step Wall: 20784.7, 0.00960079/step, 24.4567 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40829500 1945.9608 10461.4672 6926.1096 87.8134 -81292.5751 329.4205 0.0000 0.0000 24533.6768 -37008.1268 311.7772 -61541.8036 -36825.9660 310.3116 -157.3590 -129.2751 348165.8335 15.2604 14.8403 LDB: ============= START OF LOAD BALANCING ============== 20788.8 LDB: ============== END OF LOAD BALANCING =============== 20788.8 LDB: =============== DONE WITH MIGRATION ================ 20788.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20789.1 LDB: Largest compute 2465 load 0.043838 is 13.3% of average load 0.330363 LDB: Average compute 0.012462 is 3.8% of average load 0.330363 LDB: TIME 20789.1 LOAD: AVG 0.330363 MAX 0.350935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20789.2 LOAD: AVG 0.330363 MAX 0.350935 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20789.2 LOAD: AVG 0.330363 MAX 0.347976 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20789.2 LDB: =============== DONE WITH MIGRATION ================ 20789.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40830000 -231.48 218.747 -334.243 218.747 -322.245 54.9555 -334.243 54.9555 27.2825 GPRESSURE: 40830000 -144.481 87.8688 -351.939 162.286 -216.705 -38.4354 -152.959 148.176 -93.0355 PRESSAVG: 40830000 -37.5183 22.1628 39.945 22.1628 14.8363 -15.5282 39.945 -15.5282 5.85452 GPRESSAVG: 40830000 -39.0108 22.2284 41.0514 22.44 13.7525 -14.6233 40.254 -12.709 6.31194 TIMING: 40830000 CPU: 20789.5, 0.00963008/step Wall: 20789.5, 0.00963008/step, 24.53 hours remaining, 3914.511719 MB of memory 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 1938.0032 10469.5676 6809.1298 82.3911 -81215.1303 493.3320 0.0000 0.0000 24361.5388 -37061.1677 309.5896 -61422.7065 -36879.5252 310.4599 -175.4809 -151.4072 350765.9504 -5.6092 -6.3154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40830000 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: 40830500 -450.631 -82.6882 326.755 -82.6882 -435.333 -121.005 326.755 -121.005 66.6326 GPRESSURE: 40830500 -488.227 -17.3747 349.406 21.3431 -413.8 -13.7375 348.814 -262.789 102.365 PRESSAVG: 40830500 -25.3924 -5.57804 73.8766 -5.57804 17.5002 30.5867 73.8766 30.5867 -18.2723 GPRESSAVG: 40830500 -25.1654 -5.23748 74.1253 -5.47801 16.0099 31.9059 74.9662 30.2886 -20.169 TIMING: 40830500 CPU: 20794.3, 0.0096337/step Wall: 20794.3, 0.0096337/step, 24.5378 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40830500 1966.3540 10419.6905 6825.9531 91.2414 -81390.9756 403.7719 0.0000 0.0000 24480.6202 -37203.3445 311.1029 -61683.9647 -37019.6444 310.3618 -273.1105 -266.5539 349149.7449 -8.7215 -9.7749 PRESSURE: 40831000 4.41347 -326.13 -391.24 -326.13 -244.875 245.009 -391.24 245.009 -123.331 GPRESSURE: 40831000 166.35 -152.658 -381.04 -258.062 -198.836 306.696 -324.057 217.518 -278.714 PRESSAVG: 40831000 -19.678 50.0652 16.2902 50.0652 20.5207 16.6925 16.2902 16.6925 29.3568 GPRESSAVG: 40831000 -19.6002 49.4079 16.9149 46.6935 20.2171 16.3307 14.9508 18.1024 27.0371 TIMING: 40831000 CPU: 20799.1, 0.00961726/step Wall: 20799.1, 0.00961726/step, 24.4946 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40831000 1896.3627 10347.7645 6866.3359 98.1628 -81539.6244 596.2533 0.0000 0.0000 24621.2997 -37113.4455 312.8907 -61734.7452 -36931.5804 310.0414 -121.2639 -103.7334 349692.6243 10.0665 9.2180 LDB: ============= START OF LOAD BALANCING ============== 20804.2 LDB: ============== END OF LOAD BALANCING =============== 20804.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20804.2 LDB: ============= START OF LOAD BALANCING ============== 20804.6 LDB: Largest compute 78 load 0.043863 is 13.3% of average load 0.329633 LDB: Average compute 0.012456 is 3.8% of average load 0.329633 LDB: TIME 20804.6 LOAD: AVG 0.329633 MAX 0.351012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20804.6 LOAD: AVG 0.329633 MAX 0.351012 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20804.6 LOAD: AVG 0.329633 MAX 0.348458 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20804.6 LDB: =============== DONE WITH MIGRATION ================ 20804.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40831500 -216.419 89.9977 -240.128 89.9977 175.578 -363.589 -240.128 -363.589 -26.4952 GPRESSURE: 40831500 -226.634 180.094 -231.732 141.021 225.642 -197.756 -263.294 -372.019 26.8805 PRESSAVG: 40831500 -26.829 27.2718 -30.6933 27.2718 5.60353 26.8747 -30.6933 26.8747 12.4018 GPRESSAVG: 40831500 -26.4581 25.7265 -29.9231 27.4064 6.42176 27.1449 -30.712 25.3697 12.5241 TIMING: 40831500 CPU: 20803.9, 0.00964988/step Wall: 20803.9, 0.00964988/step, 24.5764 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40831500 1912.2405 10380.7446 6880.6951 82.0019 -81859.3121 746.8872 0.0000 0.0000 24478.2492 -37378.4937 311.0728 -61856.7429 -37197.2422 308.7969 -22.4455 8.6296 349971.9313 -2.9412 -2.5041 PRESSURE: 40832000 -216.71 51.9434 209.248 51.9434 -355.537 223.575 209.248 223.575 -312.912 GPRESSURE: 40832000 -275.568 57.3851 282.019 72.1459 -349.286 227.746 83.1387 70.3252 -184.002 PRESSAVG: 40832000 -39.8956 37.9127 -19.2338 37.9127 41.635 14.3958 -19.2338 14.3958 32.8761 GPRESSAVG: 40832000 -41.0795 39.3935 -19.6233 38.0598 41.4054 13.2032 -18.3786 14.3554 33.2949 TIMING: 40832000 CPU: 20808.7, 0.00959498/step Wall: 20808.7, 0.00959498/step, 24.4352 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40832000 1916.6474 10429.0923 6876.6470 78.9478 -81420.3474 624.5125 0.0000 0.0000 24312.5530 -37181.9474 308.9671 -61494.5004 -37007.1414 309.6330 -295.0531 -269.6187 351025.3425 11.5385 11.2069 PRESSURE: 40832500 -751.069 -54.5585 -141.283 -54.5585 -364.737 -472.739 -141.283 -472.739 -173.725 GPRESSURE: 40832500 -752.683 -194.373 -207.333 -117.794 -432.671 -390.711 13.9167 -420.662 -107.969 PRESSAVG: 40832500 59.2076 25.9174 45.6967 25.9174 -45.2274 59.2537 45.6967 59.2537 -14.3207 GPRESSAVG: 40832500 59.6815 26.1769 46.1749 27.7443 -46.5847 60.1143 43.8674 57.0007 -15.9378 TIMING: 40832500 CPU: 20813.5, 0.0096316/step Wall: 20813.5, 0.00963159/step, 24.5271 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40832500 1982.4689 10551.1851 6860.5928 96.0287 -81267.9305 571.2252 0.0000 0.0000 24390.3042 -36816.1257 309.9552 -61206.4299 -36650.0884 310.4536 -429.8438 -431.1077 351937.4898 -0.1135 -0.9470 LDB: ============= START OF LOAD BALANCING ============== 20819.6 LDB: ============== END OF LOAD BALANCING =============== 20819.6 LDB: =============== DONE WITH MIGRATION ================ 20819.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20819.9 LDB: Largest compute 2466 load 0.046557 is 14.1% of average load 0.329269 LDB: Average compute 0.012466 is 3.8% of average load 0.329269 LDB: TIME 20819.9 LOAD: AVG 0.329269 MAX 0.3509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20820 LOAD: AVG 0.329269 MAX 0.3509 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20820 LOAD: AVG 0.329269 MAX 0.348866 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20820 LDB: =============== DONE WITH MIGRATION ================ 20820 Info: useSync: 1 useProxySync: 0 PRESSURE: 40833000 -205.839 -357.576 -420.67 -357.576 -41.2958 -56.1137 -420.67 -56.1137 -528.123 GPRESSURE: 40833000 -198.351 -503.273 -374.83 -278.108 -101.014 24.1513 -218.566 32.5693 -481.808 PRESSAVG: 40833000 -0.614157 93.2426 19.826 93.2426 -13.4707 90.8163 19.826 90.8163 11.5344 GPRESSAVG: 40833000 -2.78083 92.1927 19.3658 95.3819 -12.7237 91.2738 21.0108 89.4813 10.3929 TIMING: 40833000 CPU: 20818.4, 0.00963322/step Wall: 20818.4, 0.00963322/step, 24.5299 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40833000 1874.3492 10542.3657 6831.3687 91.0013 -81521.2495 519.9099 0.0000 0.0000 24594.1631 -37068.0916 312.5458 -61662.2547 -36883.4354 311.0053 -258.4191 -260.3906 349802.7823 -0.8502 -1.7039 PRESSURE: 40833500 -421.4 -373.981 4.73466 -373.981 -252.23 17.6741 4.73466 17.6741 155.674 GPRESSURE: 40833500 -412.194 -295.806 -14.1076 -388.988 -202.193 77.5413 133.477 -53.864 153.844 PRESSAVG: 40833500 -19.5613 84.7732 -45.0518 84.7732 19.2059 11.2781 -45.0518 11.2781 5.47009 GPRESSAVG: 40833500 -21.2103 86.0434 -43.7424 83.6341 17.9774 11.1018 -46.7912 11.2422 6.86181 TIMING: 40833500 CPU: 20823.2, 0.00963842/step Wall: 20823.2, 0.00963842/step, 24.5418 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40833500 1892.2633 10460.1550 6906.6121 76.3426 -81206.2655 554.9470 0.0000 0.0000 24394.5375 -36921.4080 310.0090 -61315.9455 -36738.8854 309.8147 -172.6520 -153.5147 350503.3722 1.7049 1.2097 PRESSURE: 40834000 442.837 206.521 147.616 206.521 11.914 -123.382 147.616 -123.382 40.2437 GPRESSURE: 40834000 539.363 286.862 116.067 144.558 -44.5762 50.9188 39.7502 -84.7911 7.82916 PRESSAVG: 40834000 -13.4095 49.6591 39.1745 49.6591 42.8178 -2.40201 39.1745 -2.40201 10.1132 GPRESSAVG: 40834000 -12.8002 48.6249 38.6832 49.1536 43.6066 -1.9567 38.1252 -3.19823 8.31442 TIMING: 40834000 CPU: 20828, 0.00967308/step Wall: 20828, 0.00967308/step, 24.6287 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40834000 1905.3990 10455.8151 6876.0888 105.7236 -81365.5427 610.5708 0.0000 0.0000 24330.2330 -37081.7125 309.1918 -61411.9455 -36901.4131 310.6170 164.9983 167.5385 349895.0450 13.1738 13.0403 PRESSURE: 40834500 364.009 77.1037 38.7883 77.1037 315.817 49.1985 38.7883 49.1985 256.354 GPRESSURE: 40834500 512.68 143.796 -43.5677 172.116 376.304 172.538 17.6656 108.255 192.123 PRESSAVG: 40834500 70.552 58.0237 58.9796 58.0237 -67.8331 -18.9934 58.9796 -18.9934 26.3904 GPRESSAVG: 40834500 68.9184 58.8382 57.5586 59.2786 -67.0128 -20.3109 61.4334 -19.0145 26.6989 TIMING: 40834500 CPU: 20832.9, 0.00969323/step Wall: 20832.9, 0.00969323/step, 24.6787 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40834500 1884.2876 10402.9779 6819.0762 82.8910 -81297.3715 569.3482 0.0000 0.0000 24407.6243 -37131.1662 310.1753 -61538.7905 -36948.0576 310.7978 312.0600 360.3690 350057.2543 9.7031 9.5348 LDB: ============= START OF LOAD BALANCING ============== 20835 LDB: ============== END OF LOAD BALANCING =============== 20835 LDB: =============== DONE WITH MIGRATION ================ 20835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20835.4 LDB: Largest compute 2466 load 0.044570 is 13.5% of average load 0.330602 LDB: Average compute 0.012460 is 3.8% of average load 0.330602 LDB: TIME 20835.4 LOAD: AVG 0.330602 MAX 0.357027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20835.4 LOAD: AVG 0.330602 MAX 0.357027 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20835.4 LOAD: AVG 0.330602 MAX 0.35001 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20835.4 LDB: =============== DONE WITH MIGRATION ================ 20835.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40835000 198.112 235.622 -67.2842 235.622 672.393 -169.381 -67.2842 -169.381 15.3992 GPRESSURE: 40835000 123.785 223.678 93.906 317.345 749.91 -403.633 23.0429 25.7634 82.5996 PRESSAVG: 40835000 77.3559 4.37034 52.246 4.37034 11.0417 10.0649 52.246 10.0649 18.9688 GPRESSAVG: 40835000 77.2356 2.36843 55.7028 4.96725 9.55475 10.7755 50.4864 9.74503 20.1215 TIMING: 40835000 CPU: 20837.7, 0.00961067/step Wall: 20837.7, 0.00961067/step, 24.4672 hours remaining, 3914.511719 MB of memory 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 1880.2909 10358.3707 6892.3388 84.9898 -81526.8600 672.2402 0.0000 0.0000 24500.7865 -37137.8432 311.3592 -61638.6297 -36964.6160 310.1869 295.3014 318.7650 349658.4041 35.7888 35.6373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40835000 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: 40835500 46.1715 -124.928 -101.896 -124.928 -223.884 -158.8 -101.896 -158.8 217.508 GPRESSURE: 40835500 147.009 -122.361 -23.3434 -67.479 -311.262 -59.9523 -117.479 -154.574 198.729 PRESSAVG: 40835500 39.6324 22.9743 18.2512 22.9743 -49.197 -96.7105 18.2512 -96.7105 -5.08458 GPRESSAVG: 40835500 39.1729 22.5711 20.6235 22.7674 -49.4879 -96.4128 18.017 -96.8912 -4.89052 TIMING: 40835500 CPU: 20842.5, 0.00968846/step Wall: 20842.5, 0.00968846/step, 24.6639 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40835500 1976.0051 10384.4866 6938.9141 96.7717 -81612.1777 750.0750 0.0000 0.0000 24578.4214 -36887.5038 312.3458 -61465.9253 -36701.0105 310.8479 13.2651 11.4919 349954.5919 -4.8831 -5.0685 PRESSURE: 40836000 -36.2257 262.917 -186.148 262.917 375.727 -248.295 -186.148 -248.295 -128.701 GPRESSURE: 40836000 -88.6634 416.532 -144.005 92.5264 314.143 -273.632 -76.7967 -175.368 85.0743 PRESSAVG: 40836000 52.1362 28.8455 -10.8059 28.8455 -70.5586 -33.9753 -10.8059 -33.9753 -22.3552 GPRESSAVG: 40836000 51.3126 32.3566 -12.868 27.5656 -70.3692 -31.8889 -9.44558 -33.3536 -23.7722 TIMING: 40836000 CPU: 20847.3, 0.00954914/step Wall: 20847.3, 0.00954914/step, 24.3079 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40836000 1920.3812 10412.5876 6906.7958 93.2545 -81465.9551 811.5868 0.0000 0.0000 24496.1587 -36825.1905 311.3004 -61321.3492 -36650.2385 310.8466 70.2666 103.5179 350862.7780 -13.5925 -14.2763 LDB: ============= START OF LOAD BALANCING ============== 20850.4 LDB: ============== END OF LOAD BALANCING =============== 20850.4 LDB: =============== DONE WITH MIGRATION ================ 20850.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20850.8 LDB: Largest compute 77 load 0.047924 is 14.5% of average load 0.329514 LDB: Average compute 0.012416 is 3.8% of average load 0.329514 LDB: TIME 20850.8 LOAD: AVG 0.329514 MAX 0.354542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20850.8 LOAD: AVG 0.329514 MAX 0.354542 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20850.8 LOAD: AVG 0.329514 MAX 0.349081 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20850.8 LDB: =============== DONE WITH MIGRATION ================ 20850.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40836500 -379.75 325.529 547.658 325.529 17.2538 -31.6116 547.658 -31.6116 79.7835 GPRESSURE: 40836500 -130.318 155.179 429.341 373.698 -67.6471 62.2545 549.354 -120.837 22.6313 PRESSAVG: 40836500 7.66908 -0.0520203 3.00445 -0.0520202 -34.9955 55.2858 3.00445 55.2858 5.36444 GPRESSAVG: 40836500 6.6691 -1.58208 2.87661 0.711444 -33.8854 57.0772 0.846751 56.5781 4.40801 TIMING: 40836500 CPU: 20852.1, 0.00966744/step Wall: 20852.1, 0.00966744/step, 24.6077 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40836500 1994.1623 10412.6589 6943.8961 104.6517 -81231.2599 629.4126 0.0000 0.0000 24418.2300 -36728.2483 310.3100 -61146.4783 -36543.3265 311.2812 -94.2377 -58.4446 351601.8282 -7.3207 -7.6028 PRESSURE: 40837000 -384.921 280.169 -236.05 280.169 -44.4617 8.71484 -236.05 8.71484 776.3 GPRESSURE: 40837000 -225.747 290.034 -127.956 326.743 46.2985 -77.726 -171.802 -20.5064 633.666 PRESSAVG: 40837000 34.1822 8.20504 27.9718 8.20504 -44.1834 -25.6616 27.9718 -25.6616 -15.1457 GPRESSAVG: 40837000 33.0375 9.26812 26.8153 9.40943 -43.7827 -28.148 29.6516 -26.7309 -15.5488 TIMING: 40837000 CPU: 20856.9, 0.00960141/step Wall: 20856.9, 0.00960141/step, 24.4383 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40837000 1897.9185 10307.8223 6953.4294 90.4894 -81197.1062 422.6496 0.0000 0.0000 24449.2037 -37075.5934 310.7037 -61524.7970 -36889.5754 310.7217 115.6391 151.4059 348850.9529 -8.3823 -8.7646 PRESSURE: 40837500 -206.362 175.752 121.67 175.752 212.792 311.263 121.67 311.263 230.019 GPRESSURE: 40837500 -202.776 214.869 115.803 196.39 183.832 268.758 281.122 312.714 242.684 PRESSAVG: 40837500 47.2978 19.6692 15.9397 19.6692 5.58479 -56.2143 15.9397 -56.2143 20.5455 GPRESSAVG: 40837500 46.42 21.5976 15.6295 19.0341 6.66415 -56.0638 17.268 -54.3631 20.3247 TIMING: 40837500 CPU: 20861.7, 0.00957378/step Wall: 20861.7, 0.00957378/step, 24.3666 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40837500 1876.2381 10346.2171 6836.4669 87.3263 -81409.4563 644.8214 0.0000 0.0000 24608.0787 -37010.3078 312.7227 -61618.3865 -36829.9488 309.9211 78.8161 74.5801 350361.9865 24.4760 24.4696 LDB: ============= START OF LOAD BALANCING ============== 20865.8 LDB: ============== END OF LOAD BALANCING =============== 20865.8 LDB: =============== DONE WITH MIGRATION ================ 20865.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20866.2 LDB: Largest compute 2466 load 0.045752 is 13.9% of average load 0.330037 LDB: Average compute 0.012473 is 3.8% of average load 0.330037 LDB: TIME 20866.2 LOAD: AVG 0.330037 MAX 0.35204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20866.2 LOAD: AVG 0.330037 MAX 0.35204 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20866.2 LOAD: AVG 0.330037 MAX 0.349303 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20866.2 LDB: =============== DONE WITH MIGRATION ================ 20866.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40838000 -67.7304 -323.606 400.93 -323.606 -34.9388 -34.0004 400.93 -34.0004 -155.303 GPRESSURE: 40838000 -83.7275 -395.142 436.077 -131.771 44.8672 40.2585 323.798 21.1278 -137.957 PRESSAVG: 40838000 -19.5886 -39.3854 51.6349 -39.3854 42.4808 -12.2512 51.6349 -12.2512 -1.4494 GPRESSAVG: 40838000 -17.3442 -40.1983 53.4208 -38.575 42.0379 -12.4682 49.6713 -12.9463 -0.433201 TIMING: 40838000 CPU: 20866.5, 0.0096747/step Wall: 20866.5, 0.0096747/step, 24.6221 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40838000 1927.8360 10541.3557 6874.5060 96.0393 -81401.7748 596.6725 0.0000 0.0000 24360.9580 -37004.4073 309.5822 -61365.3653 -36822.7554 310.9147 -85.9908 -58.9392 350441.6093 7.1476 8.0868 PRESSURE: 40838500 -602.946 -283.443 171.773 -283.443 -414.233 73.3072 171.773 73.3072 -335.615 GPRESSURE: 40838500 -490.672 -171.641 153.348 -298.7 -460.208 66.325 -24.4986 -19.1894 -343.166 PRESSAVG: 40838500 -27.8033 16.2049 -10.6924 16.2049 9.74324 -15.0385 -10.6924 -15.0385 -37.4747 GPRESSAVG: 40838500 -28.2779 15.5117 -12.2415 15.8883 9.07226 -15.1644 -12.4929 -15.6981 -36.3271 TIMING: 40838500 CPU: 20871.4, 0.00970436/step Wall: 20871.4, 0.00970436/step, 24.6962 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40838500 1973.8332 10347.8705 6882.7525 87.8858 -81327.3630 725.2376 0.0000 0.0000 24372.0632 -36937.7202 309.7234 -61309.7834 -36758.7594 310.4576 -450.9313 -431.3487 352323.2710 -18.5116 -18.5109 PRESSURE: 40839000 217.759 295.587 -120.407 295.587 408.25 -101.555 -120.407 -101.555 -384.733 GPRESSURE: 40839000 261.846 306.218 -97.6474 226.515 466.007 17.481 -91.2884 6.08015 -464.267 PRESSAVG: 40839000 -7.51894 -54.0658 38.1814 -54.0658 6.74682 -94.3833 38.1814 -94.3833 17.1914 GPRESSAVG: 40839000 -7.93126 -55.1067 37.8629 -56.0466 7.23614 -92.4629 38.3323 -94.0063 15.4766 TIMING: 40839000 CPU: 20876.2, 0.0096114/step Wall: 20876.2, 0.0096114/step, 24.4583 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40839000 1935.4391 10621.4157 6861.2775 92.7572 -81306.7645 423.9653 0.0000 0.0000 24265.1791 -37106.7307 308.3651 -61371.9098 -36930.0169 309.8663 80.4253 87.8619 350680.8706 5.4731 4.9272 LDB: ============= START OF LOAD BALANCING ============== 20881.3 LDB: ============== END OF LOAD BALANCING =============== 20881.3 LDB: =============== DONE WITH MIGRATION ================ 20881.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20881.7 LDB: Largest compute 2464 load 0.043423 is 13.1% of average load 0.330287 LDB: Average compute 0.012478 is 3.8% of average load 0.330287 LDB: TIME 20881.7 LOAD: AVG 0.330287 MAX 0.35108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20881.7 LOAD: AVG 0.330287 MAX 0.35108 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20881.7 LOAD: AVG 0.330287 MAX 0.349932 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20881.7 LDB: =============== DONE WITH MIGRATION ================ 20881.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40839500 339.94 -376.85 -87.9067 -376.85 516.591 64.3668 -87.9067 64.3668 23.9897 GPRESSURE: 40839500 330.588 -217.227 42.627 -426.825 506.31 248.927 18.1922 31.055 79.0197 PRESSAVG: 40839500 3.55692 -7.99337 37.9783 -7.99337 -45.7032 -25.6348 37.9783 -25.6348 8.74427 GPRESSAVG: 40839500 4.43365 -5.88749 36.6275 -7.22829 -44.9231 -26.254 37.2131 -26.7819 7.86943 TIMING: 40839500 CPU: 20881, 0.00963728/step Wall: 20881, 0.00963728/step, 24.5229 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40839500 1974.4691 10483.2773 6963.1684 90.8357 -81848.4649 812.7837 0.0000 0.0000 24383.3470 -37140.5836 309.8667 -61523.9307 -36960.9925 310.1204 293.5067 305.3060 348887.8075 -11.1340 -10.8733 PRESSURE: 40840000 488.434 82.0641 -102.934 82.0641 132.609 -367.995 -102.934 -367.995 -273.413 GPRESSURE: 40840000 661.851 109.373 -42.7337 25.4784 71.33 -196.441 -78.7873 -454.229 -271.401 PRESSAVG: 40840000 -9.92448 -23.9602 6.73844 -23.9602 1.1944 -52.5459 6.73844 -52.5459 22.6621 GPRESSAVG: 40840000 -8.91368 -23.295 7.51371 -24.3438 2.04403 -51.4084 6.61488 -53.1101 23.3626 TIMING: 40840000 CPU: 20885.8, 0.00958926/step Wall: 20885.8, 0.00958926/step, 24.3993 hours remaining, 3914.511719 MB of memory 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 1898.0778 10429.7150 6910.4226 97.5015 -81854.3328 751.9550 0.0000 0.0000 24720.5092 -37046.1518 314.1514 -61766.6610 -36865.4285 310.6302 115.8767 153.9269 348747.6224 4.6440 5.4977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40840000 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: 40840500 -692.374 -290.375 127.353 -290.375 535.772 3.71873 127.353 3.71873 -496.199 GPRESSURE: 40840500 -578.219 -179.608 56.7459 -266.917 416.641 67.8977 153.859 -29.6091 -391.015 PRESSAVG: 40840500 -13.0192 -33.2917 -64.3572 -33.2917 14.4927 -31.6182 -64.3572 -31.6182 -28.7219 GPRESSAVG: 40840500 -13.2061 -33.8026 -65.3995 -32.6794 14.3415 -31.9817 -64.2163 -29.995 -27.7123 TIMING: 40840500 CPU: 20890.6, 0.00961323/step Wall: 20890.6, 0.00961323/step, 24.459 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40840500 1944.3979 10480.9815 6924.2449 92.1498 -81225.1983 535.6896 0.0000 0.0000 24318.2149 -36929.5197 309.0390 -61247.7346 -36749.3859 310.5900 -217.6005 -184.1977 351553.6675 -9.0828 -8.8590 LDB: ============= START OF LOAD BALANCING ============== 20896.6 LDB: ============== END OF LOAD BALANCING =============== 20896.6 LDB: =============== DONE WITH MIGRATION ================ 20896.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20897 LDB: Largest compute 2466 load 0.045719 is 13.9% of average load 0.329789 LDB: Average compute 0.012420 is 3.8% of average load 0.329789 LDB: TIME 20897 LOAD: AVG 0.329789 MAX 0.359399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20897 LOAD: AVG 0.329789 MAX 0.359399 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20897 LOAD: AVG 0.329789 MAX 0.349381 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20897 LDB: =============== DONE WITH MIGRATION ================ 20897 Info: useSync: 1 useProxySync: 0 PRESSURE: 40841000 -298.53 411.115 -35.9889 411.115 294.794 179.867 -35.9889 179.867 6.54967 GPRESSURE: 40841000 -243.663 245.63 -222.96 442.534 237.406 66.1687 72.909 185.896 74.727 PRESSAVG: 40841000 -1.51533 -42.6229 57.8629 -42.6229 -47.2845 -3.99317 57.8629 -3.99317 -24.5715 GPRESSAVG: 40841000 -2.30903 -42.0383 55.9231 -42.1695 -46.1188 -3.50727 57.2616 -3.44329 -25.832 TIMING: 40841000 CPU: 20895.4, 0.00962385/step Wall: 20895.4, 0.00962386/step, 24.4847 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40841000 1890.3109 10398.0318 6814.3182 100.5334 -81511.6623 752.4727 0.0000 0.0000 24505.9898 -37050.0055 311.4253 -61555.9953 -36866.9270 310.7351 0.9377 22.8232 351015.0113 -24.4571 -24.7533 PRESSURE: 40841500 -428.863 12.6365 -81.2094 12.6365 49.7088 55.1048 -81.2094 55.1048 -340.849 GPRESSURE: 40841500 -372.118 -164.956 -111.094 80.5695 13.2017 86.2626 -39.4465 45.6878 -304.011 PRESSAVG: 40841500 -24.1772 38.3699 -19.2229 38.3699 10.6674 17.0592 -19.2229 17.0592 12.7431 GPRESSAVG: 40841500 -24.1228 38.6827 -17.2965 40.1489 10.9744 17.5771 -19.6401 17.5647 13.4462 TIMING: 40841500 CPU: 20900.2, 0.00958825/step Wall: 20900.2, 0.00958825/step, 24.3928 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40841500 1888.7623 10427.8713 6917.3724 94.9829 -81170.2313 372.5046 0.0000 0.0000 24442.5472 -37026.1907 310.6191 -61468.7379 -36848.1821 310.1793 -240.0011 -220.9759 349774.2330 -0.2556 0.0993 PRESSURE: 40842000 82.289 -43.3037 -218.184 -43.3037 271.856 311.716 -218.184 311.716 105.594 GPRESSURE: 40842000 165.745 55.8802 -75.8321 -83.0704 268.116 385.108 -86.8836 328.597 149.819 PRESSAVG: 40842000 -6.94738 -29.0358 37.0546 -29.0358 18.0676 22.5234 37.0546 22.5234 9.17393 GPRESSAVG: 40842000 -7.34197 -28.527 37.6219 -27.998 16.6027 23.7542 39.2413 22.7415 8.92176 TIMING: 40842000 CPU: 20905, 0.00961034/step Wall: 20905, 0.00961034/step, 24.4476 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40842000 1930.5957 10526.9020 6923.2736 96.6419 -81439.3478 640.2047 0.0000 0.0000 24459.1331 -36862.5970 310.8298 -61321.7300 -36687.4844 310.3723 153.2465 194.5599 348353.0813 6.7647 6.0608 PRESSURE: 40842500 148.72 58.8271 509.388 58.8271 -381.82 -239.847 509.388 -239.847 -180.649 GPRESSURE: 40842500 64.9581 -96.5735 489.089 115.428 -285.516 -264.407 518.001 -236.653 -152.303 PRESSAVG: 40842500 -33.804 -13.3588 45.2963 -13.3588 57.8586 29.7799 45.2963 29.7799 20.6733 GPRESSAVG: 40842500 -32.9873 -13.2353 46.033 -12.4921 60.0845 29.1067 42.992 28.5701 20.0866 TIMING: 40842500 CPU: 20909.8, 0.00953041/step Wall: 20909.8, 0.00953041/step, 24.243 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40842500 1930.4550 10270.4681 6908.9182 81.0634 -81661.0736 587.0053 0.0000 0.0000 24701.0522 -37182.1112 313.9042 -61883.1634 -36999.6697 310.1731 -137.9164 -124.2867 349255.7262 14.9093 15.7280 LDB: ============= START OF LOAD BALANCING ============== 20912 LDB: ============== END OF LOAD BALANCING =============== 20912 LDB: =============== DONE WITH MIGRATION ================ 20912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20912.4 LDB: Largest compute 77 load 0.046875 is 14.1% of average load 0.332256 LDB: Average compute 0.012497 is 3.8% of average load 0.332256 LDB: TIME 20912.4 LOAD: AVG 0.332256 MAX 0.358005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20912.4 LOAD: AVG 0.332256 MAX 0.358005 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20912.4 LOAD: AVG 0.332256 MAX 0.351786 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20912.4 LDB: =============== DONE WITH MIGRATION ================ 20912.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40843000 40.257 25.2328 349.605 25.2328 35.8312 386.167 349.605 386.167 203.173 GPRESSURE: 40843000 109.347 43.9317 115.983 -43.5361 78.4935 440.145 378.093 508.74 133.421 PRESSAVG: 40843000 13.058 -57.655 -4.49259 -57.655 -21.4013 19.7755 -4.49259 19.7755 17.3475 GPRESSAVG: 40843000 14.8447 -57.0818 -2.52491 -57.8048 -19.8819 18.6383 -6.3293 21.6654 17.5818 TIMING: 40843000 CPU: 20914.6, 0.00958621/step Wall: 20914.6, 0.00958621/step, 24.3836 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40843000 1839.0455 10491.9349 6922.4313 87.0168 -81388.1190 373.8682 0.0000 0.0000 24517.2202 -37156.6021 311.5680 -61673.8223 -36977.5759 310.1626 93.0870 107.0872 349029.5586 3.0014 4.1815 PRESSURE: 40843500 4.07027 -281.002 94.3336 -281.002 55.2072 -183.98 94.3336 -183.98 105.493 GPRESSURE: 40843500 153.157 -328.14 224.073 -124.204 69.9476 -160.127 99.1164 -318.367 64.7962 PRESSAVG: 40843500 51.2342 -0.809599 39.7531 -0.809599 -4.4059 4.48045 39.7531 4.48045 24.8711 GPRESSAVG: 40843500 50.6834 -0.757757 39.83 -0.470543 -4.03046 5.94862 39.7752 2.90687 25.4029 TIMING: 40843500 CPU: 20919.4, 0.0096023/step Wall: 20919.4, 0.0096023/step, 24.4232 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40843500 1941.7464 10386.5166 6949.3968 107.0849 -81272.9420 430.2572 0.0000 0.0000 24461.7110 -36996.2290 310.8626 -61457.9400 -36813.2801 310.0463 54.9235 95.9670 350002.8624 23.8998 24.0186 PRESSURE: 40844000 -111.519 68.6168 -499.198 68.6168 -165.898 187.478 -499.198 187.478 -35.8013 GPRESSURE: 40844000 -104.572 72.0808 -443.758 87.1329 -70.3678 66.6219 -472.314 181.778 -138.758 PRESSAVG: 40844000 19.9475 -22.5134 50.5997 -22.5134 13.9896 -3.56324 50.5997 -3.56324 5.68923 GPRESSAVG: 40844000 19.3306 -23.025 50.1188 -22.9962 15.0116 -3.8947 50.5539 -2.26199 3.53595 TIMING: 40844000 CPU: 20924.1, 0.00952526/step Wall: 20924.1, 0.00952526/step, 24.2259 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40844000 1896.5243 10405.7507 6928.8640 92.4673 -81394.3691 525.8287 0.0000 0.0000 24538.1362 -37006.7978 311.8338 -61544.9340 -36833.7282 310.1004 -104.4063 -104.5657 350464.8028 13.2088 12.6260 LDB: ============= START OF LOAD BALANCING ============== 20927.3 LDB: ============== END OF LOAD BALANCING =============== 20927.3 LDB: =============== DONE WITH MIGRATION ================ 20927.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20927.7 LDB: Largest compute 2557 load 0.043686 is 13.2% of average load 0.331648 LDB: Average compute 0.012441 is 3.8% of average load 0.331648 LDB: TIME 20927.7 LOAD: AVG 0.331648 MAX 0.370712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20927.7 LOAD: AVG 0.331648 MAX 0.370712 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20927.7 LOAD: AVG 0.331648 MAX 0.351349 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20927.7 LDB: =============== DONE WITH MIGRATION ================ 20927.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40844500 -346.887 349.923 -352.426 349.923 -528.547 -170.67 -352.426 -170.67 -614.796 GPRESSURE: 40844500 -293.611 448.913 -204.657 334.897 -643.487 -139.005 -193.715 -135.361 -500.917 PRESSAVG: 40844500 -65.2237 -67.2985 36.4438 -67.2985 84.3655 -21.6789 36.4438 -21.6789 20.4027 GPRESSAVG: 40844500 -64.4471 -67.1545 36.4822 -66.3268 83.224 -22.632 33.266 -22.6263 19.0766 TIMING: 40844500 CPU: 20928.9, 0.00958026/step Wall: 20928.9, 0.00958026/step, 24.3645 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40844500 1945.9250 10455.2330 6945.2870 97.9903 -81138.2059 356.0889 0.0000 0.0000 24428.1400 -36909.5418 310.4360 -61337.6818 -36741.1560 309.7598 -496.7431 -479.3385 351888.0501 13.1815 12.6178 PRESSURE: 40845000 -124.433 -126.839 319.062 -126.839 -5.00245 86.4164 319.062 86.4164 -104.472 GPRESSURE: 40845000 -113.637 -170.121 327.407 -225.876 79.7826 168.644 144.651 33.1679 -126.876 PRESSAVG: 40845000 -33.1952 -9.26757 76.7089 -9.26757 16.0941 -11.5193 76.7089 -11.5193 -21.9175 GPRESSAVG: 40845000 -32.3169 -9.88405 75.7995 -8.25099 16.9318 -10.3301 77.4179 -11.1926 -21.5987 TIMING: 40845000 CPU: 20933.7, 0.00960154/step Wall: 20933.7, 0.00960154/step, 24.4173 hours remaining, 3914.511719 MB of memory 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 1880.1368 10460.6672 6919.9213 87.2807 -81351.6928 638.5480 0.0000 0.0000 24508.8582 -36856.2806 311.4618 -61365.1388 -36691.4645 310.5330 -77.9692 -53.5770 351472.9515 -13.0062 -12.3279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40845000 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: 40845500 287.877 256.793 -178.89 256.793 480.37 -266.7 -178.89 -266.7 -37.0909 GPRESSURE: 40845500 417.234 100.677 -272.198 178.209 525.205 -270.074 -35.768 -144.795 -114.227 PRESSAVG: 40845500 71.5665 50.7456 68.0425 50.7456 -91.0723 -32.9861 68.0425 -32.9861 8.03873 GPRESSAVG: 40845500 71.9494 50.6016 69.8191 50.7514 -92.0716 -34.6614 67.1479 -33.0615 8.06426 TIMING: 40845500 CPU: 20938.6, 0.00963254/step Wall: 20938.6, 0.00963254/step, 24.4947 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40845500 1847.8064 10385.8081 6917.5094 96.4310 -81320.2844 514.4654 0.0000 0.0000 24367.2143 -37191.0497 309.6617 -61558.2641 -37024.7967 310.0390 243.7187 276.0705 349836.8689 -3.8224 -4.0193 LDB: ============= START OF LOAD BALANCING ============== 20942.7 LDB: ============== END OF LOAD BALANCING =============== 20942.7 LDB: =============== DONE WITH MIGRATION ================ 20942.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20943.1 LDB: Largest compute 2466 load 0.043845 is 13.3% of average load 0.329289 LDB: Average compute 0.012471 is 3.8% of average load 0.329289 LDB: TIME 20943.1 LOAD: AVG 0.329289 MAX 0.360915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20943.1 LOAD: AVG 0.329289 MAX 0.360915 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20943.1 LOAD: AVG 0.329289 MAX 0.34862 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20943.1 LDB: =============== DONE WITH MIGRATION ================ 20943.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40846000 -207.079 60.6675 236.725 60.6675 1.603 52.3322 236.725 52.3322 -314.467 GPRESSURE: 40846000 7.57353 -7.96215 261.128 41.1418 -259.406 90.5205 175.605 175.519 -235.513 PRESSAVG: 40846000 -49.1348 27.606 23.2332 27.606 -13.8232 -3.45631 23.2332 -3.45631 3.69048 GPRESSAVG: 40846000 -47.5139 26.7998 23.9689 27.2516 -14.6374 -2.15222 25.5476 -4.45751 2.24087 TIMING: 40846000 CPU: 20943.4, 0.00965449/step Wall: 20943.4, 0.00965449/step, 24.5492 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40846000 1919.1270 10434.0011 6876.1907 86.1331 -81130.9650 469.2293 0.0000 0.0000 24430.2633 -36916.0206 310.4630 -61346.2838 -36751.7508 310.2936 -173.3144 -162.4484 350255.8568 -19.7559 -19.9701 PRESSURE: 40846500 13.5613 9.51337 -274.36 9.51337 394.734 118.438 -274.36 118.438 -281.086 GPRESSURE: 40846500 109.771 -14.9439 -302.113 67.195 323.248 262.17 -126.278 100.236 -211.749 PRESSAVG: 40846500 34.9063 36.0218 76.4977 36.0218 -5.37299 -43.4775 76.4977 -43.4775 29.0173 GPRESSAVG: 40846500 34.5229 36.4087 76.6986 34.2275 -5.68478 -45.2725 76.1696 -43.4093 28.835 TIMING: 40846500 CPU: 20948.2, 0.00968616/step Wall: 20948.2, 0.00968616/step, 24.6284 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40846500 1867.1411 10408.0900 6919.6737 90.6878 -81173.2643 421.8932 0.0000 0.0000 24678.1502 -36787.6283 313.6131 -61465.7785 -36598.4962 311.6528 42.4031 73.7567 348958.2526 19.5169 19.2244 PRESSURE: 40847000 163.699 -57.5617 449.381 -57.5617 124.335 -142.934 449.381 -142.934 91.3253 GPRESSURE: 40847000 226.866 -53.695 378.171 215.777 157.209 -191.468 343.344 -240.82 41.3726 PRESSAVG: 40847000 30.9629 -17.1207 36.3482 -17.1207 -7.7062 50.757 36.3482 50.757 33.2811 GPRESSAVG: 40847000 30.5201 -18.4934 36.0607 -16.4221 -5.45349 50.3791 36.08 50.2457 32.4387 TIMING: 40847000 CPU: 20953, 0.00964562/step Wall: 20953, 0.00964562/step, 24.524 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40847000 1922.9466 10434.9097 6930.9951 93.7005 -81425.6689 736.3302 0.0000 0.0000 24360.8319 -36945.9550 309.5806 -61306.7869 -36772.3408 311.6217 126.4533 141.8159 349882.7785 18.8460 19.1684 LDB: ============= START OF LOAD BALANCING ============== 20958.1 LDB: ============== END OF LOAD BALANCING =============== 20958.1 LDB: =============== DONE WITH MIGRATION ================ 20958.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20958.5 LDB: Largest compute 2466 load 0.044301 is 13.4% of average load 0.329455 LDB: Average compute 0.012509 is 3.8% of average load 0.329455 LDB: TIME 20958.5 LOAD: AVG 0.329455 MAX 0.353947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20958.5 LOAD: AVG 0.329455 MAX 0.353947 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20958.5 LOAD: AVG 0.329455 MAX 0.348831 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20958.5 LDB: =============== DONE WITH MIGRATION ================ 20958.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40847500 -269.511 158.572 339.833 158.572 463.367 -129.895 339.833 -129.895 151.989 GPRESSURE: 40847500 -153.931 59.7478 295.605 119.444 389.511 -96.8783 167.413 -271.041 202.189 PRESSAVG: 40847500 24.2032 -19.2885 -25.2124 -19.2885 -45.5567 14.7504 -25.2124 14.7504 2.79678 GPRESSAVG: 40847500 23.9918 -18.4376 -23.5129 -18.6223 -45.3049 15.6376 -24.9463 14.0877 2.13081 TIMING: 40847500 CPU: 20957.9, 0.0096903/step Wall: 20957.9, 0.0096903/step, 24.6362 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40847500 1876.6907 10377.5831 6924.8856 86.6812 -81466.3833 797.9572 0.0000 0.0000 24428.9975 -36973.5882 310.4469 -61402.5856 -36798.0857 310.9020 115.2818 145.9232 350322.6483 -6.1856 -6.3941 PRESSURE: 40848000 -313.778 -65.7249 -163.535 -65.7249 -196.866 11.9027 -163.535 11.9027 -153.387 GPRESSURE: 40848000 -235.817 -186.139 -5.20369 12.2275 -202.636 59.9765 -367.158 -47.141 -123.079 PRESSAVG: 40848000 15.3513 -15.6801 27.9938 -15.6801 -19.8309 -8.34249 27.9938 -8.34249 15.1616 GPRESSAVG: 40848000 15.1149 -15.0908 27.0183 -16.0833 -19.424 -5.77904 29.2247 -10.0267 14.0242 TIMING: 40848000 CPU: 20962.7, 0.00968097/step Wall: 20962.7, 0.00968097/step, 24.6112 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40848000 1922.0794 10370.7883 6948.4926 96.5000 -81618.8871 722.8856 0.0000 0.0000 24304.1409 -37254.0004 308.8602 -61558.1412 -37079.5398 310.8294 -221.3437 -187.1774 349506.2528 3.5607 3.2383 PRESSURE: 40848500 258.536 213.976 44.1666 213.976 108.139 -8.06467 44.1666 -8.06467 565.094 GPRESSURE: 40848500 207.685 133.337 201.709 341.113 260.17 -67.3736 -12.7117 20.9613 570.358 PRESSAVG: 40848500 58.8833 -37.3522 19.0347 -37.3522 -48.129 10.8717 19.0347 10.8717 37.5165 GPRESSAVG: 40848500 56.7954 -36.2509 19.2283 -37.3978 -48.5606 11.6359 18.12 10.8542 38.8692 TIMING: 40848500 CPU: 20967.5, 0.00961574/step Wall: 20967.5, 0.00961574/step, 24.444 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40848500 1915.6454 10376.2278 6949.7860 83.7990 -81878.5912 845.0744 0.0000 0.0000 24281.1554 -37426.9032 308.5681 -61708.0586 -37265.8009 308.8569 310.5897 346.0711 348895.2219 16.0902 15.7013 LDB: ============= START OF LOAD BALANCING ============== 20973.6 LDB: ============== END OF LOAD BALANCING =============== 20973.6 LDB: =============== DONE WITH MIGRATION ================ 20973.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20974 LDB: Largest compute 2466 load 0.043335 is 13.1% of average load 0.330432 LDB: Average compute 0.012466 is 3.8% of average load 0.330432 LDB: TIME 20974 LOAD: AVG 0.330432 MAX 0.354081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20974 LOAD: AVG 0.330432 MAX 0.354081 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20974 LOAD: AVG 0.330432 MAX 0.349596 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20974 LDB: =============== DONE WITH MIGRATION ================ 20974 Info: useSync: 1 useProxySync: 0 PRESSURE: 40849000 -119.394 27.3316 328.629 27.3316 -509.229 -75.4572 328.629 -75.4572 377.689 GPRESSURE: 40849000 -65.7596 131.477 213.821 58.3366 -432.215 28.4746 211.457 -152.89 314.223 PRESSAVG: 40849000 4.96203 20.3508 64.9728 20.3508 -44.8848 19.3427 64.9728 19.3427 -30.005 GPRESSAVG: 40849000 6.47228 20.144 64.4699 20.4655 -45.5695 19.0204 65.7728 19.5153 -29.9958 TIMING: 40849000 CPU: 20972.4, 0.00965411/step Wall: 20972.4, 0.00965411/step, 24.5402 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40849000 1945.9043 10298.3488 6872.5189 89.4786 -81354.0536 340.0402 0.0000 0.0000 24213.5317 -37594.2311 307.7087 -61807.7627 -37416.2693 308.2114 -83.6447 -61.2505 350323.7154 -23.3093 -23.0310 PRESSURE: 40849500 -206.603 119.273 121.455 119.273 672.843 -370.422 121.455 -370.422 -202.276 GPRESSURE: 40849500 -69.255 120.349 54.5148 -267.975 629.404 -349.624 249.027 -350.962 -192.884 PRESSAVG: 40849500 40.1913 -5.22485 32.1666 -5.22485 -18.9647 3.98636 32.1666 3.98636 -1.31247 GPRESSAVG: 40849500 39.2629 -6.39927 34.3746 -7.58059 -19.0189 5.46931 29.5628 5.43145 -0.565522 TIMING: 40849500 CPU: 20977.2, 0.00960528/step Wall: 20977.2, 0.00960528/step, 24.4147 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40849500 1933.5968 10474.8648 6965.3804 98.2882 -81695.0233 693.0856 0.0000 0.0000 24377.2101 -37152.5974 309.7888 -61529.8075 -36987.6662 308.5870 87.9878 122.4217 350898.7579 6.6380 6.5595 PRESSURE: 40850000 95.5385 -102.563 -439.37 -102.563 -380.283 -5.29513 -439.37 -5.29513 -198.04 GPRESSURE: 40850000 119.879 15.8188 -328.513 -20.2173 -334.769 -67.2235 -196.054 8.4358 -253.09 PRESSAVG: 40850000 -26.3932 -87.5038 30.8379 -87.5038 28.445 -13.3142 30.8379 -13.3142 -13.2955 GPRESSAVG: 40850000 -26.0023 -86.1327 31.8306 -87.02 29.8185 -16.3818 30.0524 -12.4371 -14.2461 TIMING: 40850000 CPU: 20982, 0.00961478/step Wall: 20982, 0.00961478/step, 24.4376 hours remaining, 3914.511719 MB of memory 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 1882.2163 10399.1704 6971.7419 107.6343 -81323.8640 360.0596 0.0000 0.0000 24524.1781 -37078.8634 311.6564 -61603.0415 -36897.5658 309.7961 -160.9283 -155.9934 350903.7996 -3.7479 -3.4766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40850000 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: 40850500 98.0169 64.1712 103.656 64.1712 -119.871 8.32271 103.656 8.32271 224.417 GPRESSURE: 40850500 91.6061 92.9237 152.37 -30.515 92.4412 163.835 -163.148 8.37556 9.06753 PRESSAVG: 40850500 1.91018 19.2778 31.5528 19.2778 -21.1378 -12.6024 31.5528 -12.6024 -5.64981 GPRESSAVG: 40850500 1.7794 22.2794 31.7799 21.0698 -22.1458 -12.0803 30.4433 -13.7146 -5.02943 TIMING: 40850500 CPU: 20986.8, 0.00962101/step Wall: 20986.8, 0.009621/step, 24.452 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40850500 1893.0940 10376.4200 6928.3178 81.1768 -81364.5246 653.2511 0.0000 0.0000 24339.7690 -37092.4960 309.3130 -61432.2649 -36917.2081 309.8965 67.5211 64.3716 351679.9382 -8.2925 -8.4653 LDB: ============= START OF LOAD BALANCING ============== 20989 LDB: ============== END OF LOAD BALANCING =============== 20989 LDB: =============== DONE WITH MIGRATION ================ 20989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20989.4 LDB: Largest compute 2465 load 0.050183 is 15.2% of average load 0.329258 LDB: Average compute 0.012408 is 3.8% of average load 0.329258 LDB: TIME 20989.4 LOAD: AVG 0.329258 MAX 0.354962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 20989.4 LOAD: AVG 0.329258 MAX 0.354962 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 20989.4 LOAD: AVG 0.329258 MAX 0.348613 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 20989.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20989.4 PRESSURE: 40851000 -261.193 -139.379 -52.4729 -139.379 326.744 -328.72 -52.4729 -328.72 193.637 GPRESSURE: 40851000 -52.6863 -256.756 -79.6994 -14.2975 222.575 -324.561 -260.207 -159.078 127.598 PRESSAVG: 40851000 18.9967 -26.9391 -35.4 -26.9391 -41.876 -29.8994 -35.4 -29.8994 17.4734 GPRESSAVG: 40851000 18.3587 -25.2341 -33.3162 -28.2585 -40.0947 -27.8983 -35.2129 -29.2099 17.6676 TIMING: 40851000 CPU: 20991.6, 0.00959457/step Wall: 20991.6, 0.00959457/step, 24.3835 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40851000 1908.9082 10386.8160 6947.6199 94.7603 -81226.0933 594.4172 0.0000 0.0000 24397.2917 -36896.2800 310.0440 -61293.5717 -36718.3528 310.5789 86.3959 99.1623 352089.9447 -1.8020 -1.3562 PRESSURE: 40851500 -117.669 222.211 222.162 222.211 -298.624 107.573 222.162 107.573 277.864 GPRESSURE: 40851500 105.37 306.993 246.468 140.931 -367.519 75.5403 117.865 34.6247 176.546 PRESSAVG: 40851500 -37.1287 10.9892 -22.9087 10.9892 10.6872 30.9718 -22.9087 30.9718 -26.5818 GPRESSAVG: 40851500 -36.2189 9.45176 -21.3156 11.2766 10.4513 30.9254 -24.3806 28.8672 -25.816 TIMING: 40851500 CPU: 20996.4, 0.00963684/step Wall: 20996.4, 0.00963684/step, 24.4896 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40851500 1951.5531 10392.2533 6888.7097 82.6088 -81058.8683 495.0588 0.0000 0.0000 24313.5314 -36935.1531 308.9795 -61248.6846 -36767.5387 310.2830 -46.1428 -28.5346 350908.9537 -17.6744 -17.1945 PRESSURE: 40852000 270.073 55.2369 -78.3794 55.2369 622.554 -332.965 -78.3794 -332.965 135 GPRESSURE: 40852000 253.708 63.8963 -58.4491 74.5157 628.931 -341.118 -96.39 -218.981 151.109 PRESSAVG: 40852000 19.4635 94.7008 -3.90108 94.7008 5.98841 29.4335 -3.90108 29.4335 -1.44383 GPRESSAVG: 40852000 19.2138 92.5189 -4.46307 96.8404 5.63859 29.2839 -4.09353 29.1215 -0.578229 TIMING: 40852000 CPU: 21001.2, 0.00957554/step Wall: 21001.2, 0.00957554/step, 24.3325 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40852000 1904.4369 10362.0201 6931.4652 88.0171 -81666.0566 849.0880 0.0000 0.0000 24397.8703 -37133.1590 310.0513 -61531.0293 -36959.8815 310.3533 342.5422 344.5828 350427.6934 8.0027 8.0914 LDB: ============= START OF LOAD BALANCING ============== 21004.3 LDB: ============== END OF LOAD BALANCING =============== 21004.3 LDB: =============== DONE WITH MIGRATION ================ 21004.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21004.7 LDB: Largest compute 2465 load 0.044603 is 13.5% of average load 0.329910 LDB: Average compute 0.012452 is 3.8% of average load 0.329910 LDB: TIME 21004.7 LOAD: AVG 0.32991 MAX 0.353562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21004.7 LOAD: AVG 0.32991 MAX 0.353562 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21004.7 LOAD: AVG 0.32991 MAX 0.347986 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21004.7 LDB: =============== DONE WITH MIGRATION ================ 21004.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40852500 -88.92 -413.565 -98.0065 -413.565 -79.5425 -17.7428 -98.0065 -17.7428 -458.995 GPRESSURE: 40852500 -170.901 -374.637 -57.3007 -428.152 -3.70612 17.8279 -179.216 -37.9207 -455.363 PRESSAVG: 40852500 -17.3573 19.7504 39.214 19.7504 12.4391 -17.309 39.214 -17.309 -33.9931 GPRESSAVG: 40852500 -17.3896 22.804 38.9287 20.2214 13.9412 -18.5219 37.6978 -15.0746 -34.1322 TIMING: 40852500 CPU: 21006, 0.00965491/step Wall: 21006, 0.00965491/step, 24.5329 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40852500 1920.0223 10448.8151 6939.2452 82.5840 -81751.6701 773.6697 0.0000 0.0000 24487.2047 -37100.1291 311.1866 -61587.3338 -36914.2745 309.5984 -209.1524 -209.9900 351191.7813 -12.9705 -12.5269 PRESSURE: 40853000 218.003 102.664 -238.742 102.664 -236.743 -204.354 -238.742 -204.354 -96.4781 GPRESSURE: 40853000 103.924 116.5 21.9725 260.833 -238.969 -235.904 -4.39032 -291.361 25.3438 PRESSAVG: 40853000 -14.3853 8.05888 1.3309 8.05888 67.8417 25.2612 1.3309 25.2612 14.533 GPRESSAVG: 40853000 -14.6753 6.57684 1.81159 7.93204 66.9594 24.2308 2.03888 23.2799 13.9211 TIMING: 40853000 CPU: 21010.8, 0.00963527/step Wall: 21010.8, 0.00963527/step, 24.4816 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40853000 1923.9064 10453.0848 6922.4898 97.4044 -81626.7758 650.8908 0.0000 0.0000 24409.0741 -37169.9255 310.1937 -61578.9996 -36995.3076 309.2209 -38.4060 -36.5669 350590.4932 22.6631 22.0684 PRESSURE: 40853500 -511.831 246.5 -158.604 246.5 -11.2186 -319.964 -158.604 -319.964 483.534 GPRESSURE: 40853500 -587.106 312.462 -160.044 491.49 18.5019 -474.349 1.47999 -222.06 611.124 PRESSAVG: 40853500 2.37745 20.8752 24.9489 20.8752 6.39123 -31.1947 24.9489 -31.1947 -1.84481 GPRESSAVG: 40853500 3.03198 21.7257 24.0496 21.3761 5.50587 -29.9743 24.8528 -31.1289 -2.24707 TIMING: 40853500 CPU: 21015.6, 0.00959099/step Wall: 21015.6, 0.00959099/step, 24.3678 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40853500 1905.4586 10347.1110 6937.9261 97.3863 -81509.8599 825.3462 0.0000 0.0000 24511.5091 -36885.1226 311.4954 -61396.6317 -36716.5879 310.4759 -13.1719 14.1733 352608.3581 2.3080 2.0969 LDB: ============= START OF LOAD BALANCING ============== 21019.7 LDB: ============== END OF LOAD BALANCING =============== 21019.7 LDB: =============== DONE WITH MIGRATION ================ 21019.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21020.1 LDB: Largest compute 2465 load 0.044371 is 13.5% of average load 0.327957 LDB: Average compute 0.012399 is 3.8% of average load 0.327957 LDB: TIME 21020.1 LOAD: AVG 0.327957 MAX 0.348907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21020.1 LOAD: AVG 0.327957 MAX 0.348907 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21020.1 LOAD: AVG 0.327957 MAX 0.347358 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21020.1 LDB: =============== DONE WITH MIGRATION ================ 21020.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40854000 -388.378 117.344 -198.476 117.344 8.04358 -153.759 -198.476 -153.759 30.9344 GPRESSURE: 40854000 -471.815 52.5979 -209.315 144.217 105.451 -185.673 -168.58 -287.158 159.942 PRESSAVG: 40854000 -20.653 18.8285 58.0015 18.8285 3.45555 28.1432 58.0015 28.1432 27.1251 GPRESSAVG: 40854000 -20.2839 19.4717 59.9901 18.8333 3.43413 28.7318 57.1247 28.3961 25.3399 TIMING: 40854000 CPU: 21020.4, 0.00960899/step Wall: 21020.4, 0.00960899/step, 24.4122 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40854000 1904.9340 10551.9314 6875.2399 87.1430 -81338.7022 636.1348 0.0000 0.0000 24317.5477 -36965.7714 309.0306 -61283.3191 -36786.6891 310.6715 -116.4667 -68.8072 351509.0911 3.3092 2.8300 PRESSURE: 40854500 170.38 -112.921 -5.15978 -112.921 -68.6445 343.028 -5.15978 343.028 406.46 GPRESSURE: 40854500 302.959 4.33945 71.6271 -108.654 -108.403 282.551 26.7425 14.8732 407.466 PRESSAVG: 40854500 -19.1827 16.7404 -7.69886 16.7404 54.1447 -4.13754 -7.69886 -4.13754 -1.89502 GPRESSAVG: 40854500 -18.2486 15.8388 -7.30584 17.3263 54.6791 -4.89095 -6.70839 -3.97129 -2.87445 TIMING: 40854500 CPU: 21025.2, 0.00959909/step Wall: 21025.2, 0.00959909/step, 24.3857 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40854500 1888.0352 10554.3012 6893.8864 96.7276 -81462.0890 656.9637 0.0000 0.0000 24317.0770 -37055.0979 309.0246 -61372.1749 -36876.2517 310.5105 169.3984 200.6739 351243.0452 11.0223 11.1853 WRITING COORDINATES TO DCD FILE AT STEP 40855000 WRITING COORDINATES TO RESTART FILE AT STEP 40855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40855000 -38.5986 143.876 -69.5429 143.876 411.345 -17.4946 -69.5429 -17.4946 -195.968 GPRESSURE: 40855000 25.1159 9.11222 -185.376 -12.8459 328.511 -99.151 -105.269 44.4844 -153.61 PRESSAVG: 40855000 30.4684 21.7052 -43.4899 21.7052 -42.4154 75.0298 -43.4899 75.0298 -8.70838 GPRESSAVG: 40855000 30.4499 22.2476 -42.4054 19.9284 -41.8961 74.3326 -42.4689 75.7686 -8.91416 TIMING: 40855000 CPU: 21030, 0.00957297/step Wall: 21030, 0.00957297/step, 24.318 hours remaining, 3914.511719 MB of memory 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 1865.2385 10412.0409 6897.3177 85.5483 -81426.6412 736.8169 0.0000 0.0000 24582.0633 -36847.6155 312.3921 -61429.6788 -36679.7028 310.7502 58.9262 66.6725 351413.6445 -6.8851 -6.7868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40855000 WRITING VELOCITIES TO RESTART FILE AT STEP 40855000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21035.1 LDB: ============== END OF LOAD BALANCING =============== 21035.1 LDB: =============== DONE WITH MIGRATION ================ 21035.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21035.5 LDB: Largest compute 2465 load 0.044511 is 13.6% of average load 0.327067 LDB: Average compute 0.012391 is 3.8% of average load 0.327067 LDB: TIME 21035.5 LOAD: AVG 0.327067 MAX 0.347739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21035.5 LOAD: AVG 0.327067 MAX 0.347739 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21035.5 LOAD: AVG 0.327067 MAX 0.345963 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21035.5 LDB: =============== DONE WITH MIGRATION ================ 21035.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40855500 82.2744 82.9161 154.896 82.9161 139.939 159.962 154.896 159.962 -354.708 GPRESSURE: 40855500 58.78 -18.6786 225.652 229.413 138.604 207.087 85.4333 110.923 -329.682 PRESSAVG: 40855500 -0.245535 36.5028 -0.841732 36.5028 27.8579 -31.9558 -0.841732 -31.9558 -13.0863 GPRESSAVG: 40855500 -2.28012 36.9765 -1.2545 40.5473 29.6381 -30.5454 -0.12489 -29.4809 -13.3604 TIMING: 40855500 CPU: 21034.9, 0.0097388/step Wall: 21034.9, 0.0097388/step, 24.7379 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40855500 1917.0188 10527.1002 6906.4571 103.2456 -81041.6311 676.6088 0.0000 0.0000 24468.0752 -36443.1254 310.9435 -60911.2006 -36258.6314 311.6791 -44.1649 -44.0993 351310.7073 4.8420 4.6658 PRESSURE: 40856000 -231.841 240.278 -317.217 240.278 -219.656 462.03 -317.217 462.03 145.584 GPRESSURE: 40856000 -111.638 407.263 -289.082 329.281 -297.837 381.642 -137.783 536.018 119.891 PRESSAVG: 40856000 -9.05685 -19.6784 -68.2771 -19.6784 -10.3887 -49.576 -68.2771 -49.576 1.28568 GPRESSAVG: 40856000 -9.22044 -20.5581 -67.871 -22.1858 -9.988 -48.9349 -66.7963 -50.2155 3.61044 TIMING: 40856000 CPU: 21039.7, 0.00960242/step Wall: 21039.7, 0.00960242/step, 24.3901 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40856000 1946.3905 10542.8767 6851.3206 102.7754 -81112.4016 558.4662 0.0000 0.0000 24699.0569 -36411.5152 313.8788 -61110.5721 -36235.8273 313.3973 -101.9705 -96.5283 351575.3607 -6.0533 -5.1993 PRESSURE: 40856500 -189.966 40.7803 -697.817 40.7803 -432.528 -179.365 -697.817 -179.365 -194.445 GPRESSURE: 40856500 -266.119 53.7695 -645.388 36.7231 -396.415 -295.726 -648.13 -232.296 -153.432 PRESSAVG: 40856500 -32.4719 -28.1915 27.5837 -28.1915 -17.7066 -24.5142 27.5837 -24.5142 -7.79884 GPRESSAVG: 40856500 -32.3129 -28.3312 26.4286 -26.9741 -17.2643 -25.278 31.9277 -24.2286 -7.31375 TIMING: 40856500 CPU: 21044.5, 0.00954433/step Wall: 21044.5, 0.00954433/step, 24.2413 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40856500 1905.8376 10456.4574 6894.8171 85.3810 -81226.9335 645.7024 0.0000 0.0000 24510.3187 -36728.4193 311.4803 -61238.7380 -36550.9574 311.9938 -272.3130 -271.9889 352361.6428 -19.3258 -18.9637 LDB: ============= START OF LOAD BALANCING ============== 21050.5 LDB: ============== END OF LOAD BALANCING =============== 21050.5 LDB: =============== DONE WITH MIGRATION ================ 21050.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21050.9 LDB: Largest compute 78 load 0.043640 is 13.3% of average load 0.329097 LDB: Average compute 0.012453 is 3.8% of average load 0.329097 LDB: TIME 21050.9 LOAD: AVG 0.329097 MAX 0.350588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21050.9 LOAD: AVG 0.329097 MAX 0.350588 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21050.9 LOAD: AVG 0.329097 MAX 0.348627 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21050.9 LDB: =============== DONE WITH MIGRATION ================ 21050.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40857000 128.27 233.062 347.894 233.062 238.337 -414.652 347.894 -414.652 13.8902 GPRESSURE: 40857000 159.8 68.4969 479.266 259.777 71.0256 -340.353 358.534 -253.835 92.4725 PRESSAVG: 40857000 -13.9161 -27.5458 18.4951 -27.5458 27.4645 -31.9035 18.4951 -31.9035 9.70156 GPRESSAVG: 40857000 -14.1134 -26.2971 18.6994 -29.8135 27.1975 -29.7688 18.2237 -31.7033 9.76632 TIMING: 40857000 CPU: 21049.3, 0.0096741/step Wall: 21049.3, 0.0096741/step, 24.5695 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40857000 1909.0106 10462.1721 6876.8048 92.3450 -81214.5641 573.3073 0.0000 0.0000 24490.5941 -36810.3302 311.2297 -61300.9243 -36639.5174 310.8820 126.8326 107.7660 350608.3299 7.7500 7.6168 PRESSURE: 40857500 345.637 -395.24 -226.227 -395.24 -257.221 -151.222 -226.227 -151.222 -47.8882 GPRESSURE: 40857500 459.963 -336.7 -201.011 -356.656 -172.029 3.06666 -196.522 -96.8546 -196.287 PRESSAVG: 40857500 8.68156 -21.6245 -39.1107 -21.6245 -24.4772 63.0964 -39.1107 63.0964 0.828164 GPRESSAVG: 40857500 9.8716 -24.3384 -36.9489 -21.5405 -23.7323 61.9503 -39.4488 62.7319 -0.388565 TIMING: 40857500 CPU: 21054.1, 0.00961355/step Wall: 21054.1, 0.00961355/step, 24.4144 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40857500 1837.0897 10480.7860 6871.8466 96.6566 -81279.1918 629.5565 0.0000 0.0000 24349.0359 -37014.2204 309.4307 -61363.2564 -36841.2492 310.4301 13.5091 30.5490 350868.1167 -4.9892 -4.7498 PRESSURE: 40858000 -1.56649 -231.951 35.8314 -231.951 20.4384 170.638 35.8314 170.638 -529.939 GPRESSURE: 40858000 135.533 -169.282 -49.3384 -76.2186 -47.18 276.48 85.885 -33.0208 -541.363 PRESSAVG: 40858000 37.4535 27.6807 -4.53184 27.6807 -21.2682 54.5702 -4.53184 54.5702 7.87063 GPRESSAVG: 40858000 37.157 27.9092 -4.32972 30.3096 -21.3173 53.5767 -5.71389 54.068 7.52742 TIMING: 40858000 CPU: 21058.9, 0.00958598/step Wall: 21058.9, 0.00958598/step, 24.3431 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40858000 1929.4303 10486.3389 6929.0783 94.0177 -81712.0578 715.2606 0.0000 0.0000 24397.2698 -37160.6623 310.0437 -61557.9321 -36982.2762 309.8903 -170.3557 -151.0034 350193.6655 8.0186 7.7890 PRESSURE: 40858500 -57.6853 65.1558 300.013 65.1558 22.454 829.587 300.013 829.587 -39.6565 GPRESSURE: 40858500 -110.487 -4.7508 195.454 -138.777 64.0749 692.758 382.146 612.142 45.8555 PRESSAVG: 40858500 14.5108 -10.035 12.6256 -10.035 -8.94875 16.8465 12.6256 16.8465 -8.08148 GPRESSAVG: 40858500 15.1992 -9.48543 11.2431 -10.1226 -9.15665 19.0043 13.6117 15.1492 -8.71129 TIMING: 40858500 CPU: 21063.7, 0.0095129/step Wall: 21063.7, 0.0095129/step, 24.1562 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40858500 1930.7113 10400.0438 6829.6836 79.0070 -81305.7473 725.4035 0.0000 0.0000 24207.3568 -37133.5412 307.6302 -61340.8981 -36960.3519 309.9944 -24.9626 -0.1856 351270.1072 -0.8398 -0.8896 LDB: ============= START OF LOAD BALANCING ============== 21065.8 LDB: ============== END OF LOAD BALANCING =============== 21065.8 LDB: =============== DONE WITH MIGRATION ================ 21065.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21066.2 LDB: Largest compute 78 load 0.045462 is 13.8% of average load 0.328893 LDB: Average compute 0.012405 is 3.8% of average load 0.328893 LDB: TIME 21066.2 LOAD: AVG 0.328893 MAX 0.355879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21066.2 LOAD: AVG 0.328893 MAX 0.355879 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21066.2 LOAD: AVG 0.328893 MAX 0.348447 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21066.2 LDB: =============== DONE WITH MIGRATION ================ 21066.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40859000 55.4976 44.053 75.1332 44.053 95.9986 98.2846 75.1332 98.2846 -318.836 GPRESSURE: 40859000 178.427 40.269 28.653 359.212 76.478 67.5175 40.5871 115.064 -335.843 PRESSAVG: 40859000 -76.4248 -23.5626 40.5986 -23.5626 86.4203 27.6696 40.5986 27.6696 8.9768 GPRESSAVG: 40859000 -74.1995 -24.5724 41.0031 -23.8582 84.0515 29.3682 39.91 26.1213 9.0361 TIMING: 40859000 CPU: 21068.5, 0.00960621/step Wall: 21068.5, 0.00960621/step, 24.3918 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40859000 1954.5730 10403.8603 6924.4216 87.3896 -81384.6449 693.0759 0.0000 0.0000 24385.0698 -36936.2547 309.8886 -61321.3245 -36758.4142 309.8518 -55.7798 -26.9796 351527.2809 6.3241 6.2961 PRESSURE: 40859500 -12.1421 -20.3172 -92.9899 -20.3172 343.763 83.239 -92.9899 83.239 -563.776 GPRESSURE: 40859500 -55.0383 -83.731 -36.9722 63.6419 428.177 -145.023 -179.434 131.669 -532.512 PRESSAVG: 40859500 -13.3562 25.531 -35.7613 25.531 54.3856 29.0955 -35.7613 29.0955 0.335115 GPRESSAVG: 40859500 -13.1442 24.7843 -37.2446 25.5364 56.7937 29.339 -34.2874 28.5902 1.86796 TIMING: 40859500 CPU: 21073.3, 0.00958943/step Wall: 21073.3, 0.00958943/step, 24.3478 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40859500 1898.4722 10385.3995 6846.5050 97.2584 -81376.9745 618.9693 0.0000 0.0000 24625.0522 -36905.3179 312.9384 -61530.3701 -36711.5337 310.8404 -77.3852 -53.1243 350161.5181 13.7882 15.1725 PRESSURE: 40860000 401.048 -132.851 537.667 -132.851 -0.495427 -199.346 537.667 -199.346 859.41 GPRESSURE: 40860000 427.46 18.4342 419.883 -51.8912 220.299 -204.825 482.056 -29.4288 720.555 PRESSAVG: 40860000 -26.8264 9.64394 -23.3179 9.64394 2.85781 32.9436 -23.3179 32.9436 10.4604 GPRESSAVG: 40860000 -25.4415 10.563 -23.0692 9.58359 2.49289 32.1899 -24.4869 31.4734 9.88536 TIMING: 40860000 CPU: 21078.1, 0.00964792/step Wall: 21078.1, 0.00964792/step, 24.495 hours remaining, 3914.511719 MB of memory 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 1907.0641 10436.3184 6928.0653 78.2008 -81407.8796 663.0308 0.0000 0.0000 24383.2722 -37011.9279 309.8658 -61395.2001 -36844.2985 310.7759 419.9875 456.1044 349100.9948 -4.5027 -4.3544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40860000 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 LDB: ============= START OF LOAD BALANCING ============== 21081.3 LDB: ============== END OF LOAD BALANCING =============== 21081.3 LDB: =============== DONE WITH MIGRATION ================ 21081.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21081.7 LDB: Largest compute 2463 load 0.044147 is 13.4% of average load 0.330569 LDB: Average compute 0.012486 is 3.8% of average load 0.330569 LDB: TIME 21081.7 LOAD: AVG 0.330569 MAX 0.350649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21081.7 LOAD: AVG 0.330569 MAX 0.350649 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21081.7 LOAD: AVG 0.330569 MAX 0.350085 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21081.7 LDB: =============== DONE WITH MIGRATION ================ 21081.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40860500 -96.8737 -241.079 53.842 -241.079 -192.328 278.6 53.842 278.6 -519.471 GPRESSURE: 40860500 29.608 -207.59 243.586 -198.277 -310.761 356.24 -55.1298 151.56 -515.585 PRESSAVG: 40860500 45.9783 79.9385 0.469479 79.9385 -38.1656 14.9723 0.46948 14.9723 19.4273 GPRESSAVG: 40860500 47.0236 79.9236 0.985654 80.7702 -38.464 15.4353 2.12198 16.7884 18.7417 TIMING: 40860500 CPU: 21083, 0.00978972/step Wall: 21083, 0.00978972/step, 24.8537 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40860500 1923.6037 10523.9540 6957.4901 89.7502 -81439.5570 570.5075 0.0000 0.0000 24312.5276 -37061.7240 308.9668 -61374.2516 -36885.7728 310.2242 -269.5574 -265.5792 350530.9626 9.0800 9.1005 PRESSURE: 40861000 -65.3209 -165.728 -231.593 -165.728 -59.5218 -67.8517 -231.593 -67.8517 -136.974 GPRESSURE: 40861000 -41.0077 -142.48 -135.931 -220.283 -65.2926 -25.7721 -212.199 -16.8623 -89.2648 PRESSAVG: 40861000 -28.8352 -1.41581 -4.13008 -1.41581 22.9672 79.3792 -4.13008 79.3792 -20.0917 GPRESSAVG: 40861000 -28.9675 -2.63621 -5.11535 -3.4075 23.588 81.0052 -2.95496 78.2541 -21.5593 TIMING: 40861000 CPU: 21087.8, 0.00967057/step Wall: 21087.8, 0.00967057/step, 24.5498 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40861000 1929.9055 10376.3184 6963.0932 86.5979 -81386.1459 508.2174 0.0000 0.0000 24471.1050 -37050.9085 310.9820 -61522.0135 -36864.4811 309.8257 -87.2724 -65.1884 350541.9253 -8.6532 -8.9796 PRESSURE: 40861500 -71.8394 -285.914 41.7232 -285.914 212.964 -16.6078 41.7232 -16.6078 -7.85394 GPRESSURE: 40861500 -33.8131 -220.027 3.87758 -282.65 142.67 -133.565 384.773 41.2806 112.315 PRESSAVG: 40861500 -47.5318 -35.5977 56.5707 -35.5977 32.9601 27.3102 56.5707 27.3102 11.6566 GPRESSAVG: 40861500 -46.5376 -33.8863 57.1202 -34.2036 31.9411 27.5139 56.0566 27.4839 12.564 TIMING: 40861500 CPU: 21092.6, 0.00964764/step Wall: 21092.6, 0.00964764/step, 24.4903 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40861500 1860.2029 10399.2411 6921.4947 99.0249 -81427.5576 685.5125 0.0000 0.0000 24323.1277 -37138.9538 309.1015 -61462.0815 -36952.7063 309.8409 44.4236 73.7242 351457.8884 -0.9717 -0.6775 LDB: ============= START OF LOAD BALANCING ============== 21096.7 LDB: ============== END OF LOAD BALANCING =============== 21096.7 LDB: =============== DONE WITH MIGRATION ================ 21096.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21097.1 LDB: Largest compute 2463 load 0.045677 is 13.9% of average load 0.327954 LDB: Average compute 0.012432 is 3.8% of average load 0.327954 LDB: TIME 21097.1 LOAD: AVG 0.327954 MAX 0.351756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21097.1 LOAD: AVG 0.327954 MAX 0.351756 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21097.1 LOAD: AVG 0.327954 MAX 0.347458 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21097.1 LDB: =============== DONE WITH MIGRATION ================ 21097.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40862000 69.8535 -331.246 31.0001 -331.246 -190.164 132.397 31.0001 132.397 46.1393 GPRESSURE: 40862000 143.599 -111.368 -59.0388 -194.581 -198.631 235.746 30.1674 -11.4244 14.7958 PRESSAVG: 40862000 -28.3417 22.5678 24.2455 22.5678 -25.2293 -5.67798 24.2455 -5.67798 -1.49652 GPRESSAVG: 40862000 -27.8218 19.8179 23.7261 21.7505 -25.25 -5.22938 24.3584 -3.70026 -1.61343 TIMING: 40862000 CPU: 21097.5, 0.00965232/step Wall: 21097.5, 0.00965232/step, 24.5008 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40862000 1912.0425 10531.1550 6895.1437 90.1524 -81434.6965 640.5944 0.0000 0.0000 24381.3769 -36984.2315 309.8417 -61365.6084 -36816.9939 309.3354 -24.7238 -13.4120 350220.2506 -18.3558 -18.2284 PRESSURE: 40862500 146.989 -118.751 -121.001 -118.751 603.719 161.341 -121.001 161.341 -156.276 GPRESSURE: 40862500 204.784 -112.793 -202.956 -13.6917 618.546 259.401 -147.448 197.514 -163.09 PRESSAVG: 40862500 -4.26468 -18.8686 -85.6055 -18.8686 -8.30672 -13.8164 -85.6055 -13.8164 -4.08863 GPRESSAVG: 40862500 -4.55967 -18.4895 -87.3657 -20.2287 -7.07787 -13.6479 -86.404 -11.9464 -3.28115 TIMING: 40862500 CPU: 21102.3, 0.0096718/step Wall: 21102.3, 0.0096718/step, 24.5489 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40862500 1871.2809 10431.4428 6940.0069 87.5077 -81712.3552 877.3347 0.0000 0.0000 24281.6957 -37223.0866 308.5749 -61504.7823 -37050.5304 309.6266 198.1441 220.0799 350475.3649 -5.5533 -4.9729 PRESSURE: 40863000 49.2788 333.931 178.89 333.931 -263.775 101.414 178.89 101.414 210.81 GPRESSURE: 40863000 16.05 248.283 155.205 260.707 -190.788 92.5186 304.31 155.517 206.653 PRESSAVG: 40863000 -28.8237 4.56844 63.7042 4.56844 32.4351 34.1021 63.7042 34.1021 2.36373 GPRESSAVG: 40863000 -28.7744 2.03431 65.5423 5.22843 33.1876 34.8491 62.4708 33.8192 3.29662 TIMING: 40863000 CPU: 21107.1, 0.00963837/step Wall: 21107.1, 0.00963837/step, 24.4627 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40863000 1881.2383 10393.1159 6935.7660 82.3361 -81530.7724 721.2401 0.0000 0.0000 24433.9557 -37083.1204 310.5099 -61517.0761 -36894.3310 309.7294 -1.2287 10.6381 351411.4353 1.9917 2.5699 LDB: ============= START OF LOAD BALANCING ============== 21112.2 LDB: ============== END OF LOAD BALANCING =============== 21112.2 LDB: =============== DONE WITH MIGRATION ================ 21112.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21112.6 LDB: Largest compute 2463 load 0.050250 is 15.3% of average load 0.327872 LDB: Average compute 0.012435 is 3.8% of average load 0.327872 LDB: TIME 21112.6 LOAD: AVG 0.327872 MAX 0.35835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21112.6 LOAD: AVG 0.327872 MAX 0.35835 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21112.6 LOAD: AVG 0.327872 MAX 0.346502 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21112.6 LDB: =============== DONE WITH MIGRATION ================ 21112.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40863500 -371.628 -233.044 200.6 -233.044 399.133 246.761 200.6 246.761 204.406 GPRESSURE: 40863500 -291.141 -363.279 336.677 -62.1469 324.363 82.7266 234.632 387.071 271.857 PRESSAVG: 40863500 1.38732 -24.5003 14.7631 -24.5003 -49.6329 71.4726 14.7631 71.4726 15.964 GPRESSAVG: 40863500 1.20215 -23.6836 12.7203 -23.949 -51.1654 71.4813 15.003 71.8056 15.7583 TIMING: 40863500 CPU: 21111.9, 0.00961038/step Wall: 21111.9, 0.00961038/step, 24.3903 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40863500 1921.0474 10522.8896 6912.9795 92.0692 -81357.6649 667.4159 0.0000 0.0000 24406.8587 -36834.4046 310.1655 -61241.2632 -36673.1161 310.0636 77.3035 101.6931 350570.3055 -10.7605 -11.4017 PRESSURE: 40864000 487.844 46.3367 135.879 46.3367 -226.673 -322.6 135.879 -322.6 61.5038 GPRESSURE: 40864000 551.385 232.745 184.711 -74.602 -196.573 -85.4015 141.58 -316.038 -24.0978 PRESSAVG: 40864000 58.0203 -23.537 -3.31941 -23.537 -38.5783 26.5977 -3.31941 26.5977 -10.4296 GPRESSAVG: 40864000 55.2878 -21.645 0.15863 -24.036 -39.4639 24.3533 -4.69684 29.3131 -11.3162 TIMING: 40864000 CPU: 21116.7, 0.00953562/step Wall: 21116.7, 0.00953563/step, 24.1993 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40864000 1914.6985 10390.1448 6877.3789 93.8580 -81309.7296 537.3120 0.0000 0.0000 24383.9132 -37112.4242 309.8739 -61496.3374 -36943.8513 309.3810 107.5582 110.2381 350446.7556 3.0042 1.5026 PRESSURE: 40864500 276.107 200.307 -203.017 200.307 19.5853 -185.736 -203.017 -185.736 -409.831 GPRESSURE: 40864500 129.781 211.833 -147.124 64.7779 47.4986 -182.975 -296.499 -70.6785 -305.88 PRESSAVG: 40864500 -27.8269 27.9019 15.9321 27.9019 0.574506 -20.5021 15.9321 -20.5021 14.6148 GPRESSAVG: 40864500 -28.5122 28.0781 16.0154 28.6497 0.364941 -21.3976 14.8784 -20.1335 14.5799 TIMING: 40864500 CPU: 21121.5, 0.00961492/step Wall: 21121.5, 0.00961492/step, 24.3992 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40864500 1911.2518 10426.2194 6922.4123 92.1818 -81507.1738 736.2832 0.0000 0.0000 24447.8266 -36970.9988 310.6862 -61418.8254 -36793.0541 310.0574 -38.0460 -42.8666 351216.8577 -4.2126 -4.5224 LDB: ============= START OF LOAD BALANCING ============== 21127.5 LDB: ============== END OF LOAD BALANCING =============== 21127.5 LDB: =============== DONE WITH MIGRATION ================ 21127.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21127.9 LDB: Largest compute 78 load 0.044658 is 13.5% of average load 0.330805 LDB: Average compute 0.012453 is 3.8% of average load 0.330805 LDB: TIME 21127.9 LOAD: AVG 0.330805 MAX 0.363037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21127.9 LOAD: AVG 0.330805 MAX 0.363037 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21127.9 LOAD: AVG 0.330805 MAX 0.350212 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21127.9 LDB: =============== DONE WITH MIGRATION ================ 21127.9 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 -237.714 -146.176 -428.539 -146.176 63.5552 156.304 -428.539 156.304 164.149 GPRESSURE: 40865000 -237.17 -106.555 -241.329 -153.402 70.1082 29.428 -395.917 296.424 212.521 PRESSAVG: 40865000 29.3277 20.8493 3.57851 20.8493 -52.4984 -19.1313 3.57851 -19.1313 -5.13689 GPRESSAVG: 40865000 29.561 21.5628 3.28479 19.9161 -52.276 -19.1334 5.59734 -20.2586 -4.10638 TIMING: 40865000 CPU: 21126.3, 0.0096662/step Wall: 21126.3, 0.0096662/step, 24.528 hours remaining, 3914.511719 MB of memory 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 1923.0228 10483.6008 6898.2446 90.8234 -81497.1829 760.2489 0.0000 0.0000 24350.7246 -36990.5178 309.4522 -61341.2424 -36811.2724 310.8811 -3.3367 15.1529 349690.9526 -9.4359 -8.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40865000 PRESSURE: 40865500 332.296 299.901 104 299.901 -415.929 192.719 104 192.719 -38.1127 GPRESSURE: 40865500 189.087 67.7405 37.3494 295.89 -461.67 196.442 82.4462 243.122 201.288 PRESSAVG: 40865500 48.235 4.816 -6.40129 4.816 -66.4604 -19.5706 -6.40129 -19.5706 13.7597 GPRESSAVG: 40865500 49.2457 5.91014 -6.33577 5.70705 -65.7731 -21.8225 -7.9711 -17.6021 15.6002 TIMING: 40865500 CPU: 21131.1, 0.00954663/step Wall: 21131.1, 0.00954663/step, 24.2232 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40865500 1907.6322 10571.3750 6863.6990 76.0832 -81314.9774 519.5937 0.0000 0.0000 24435.2904 -36941.3040 310.5269 -61376.5944 -36763.1261 310.4748 -40.5819 -23.7651 349625.9108 -1.4885 -0.3091 PRESSURE: 40866000 199.943 -21.1176 -375.212 -21.1176 262.828 146.641 -375.212 146.641 122.718 GPRESSURE: 40866000 306.98 159.652 -304.413 -27.1214 311.283 166.871 -388.006 -40.2546 72.4616 PRESSAVG: 40866000 -8.46421 -16.312 -58.1013 -16.312 -43.235 38.4594 -58.1013 38.4594 18.4282 GPRESSAVG: 40866000 -6.95596 -18.3301 -57.2093 -15.3356 -43.3054 39.2715 -57.149 38.825 18.9143 TIMING: 40866000 CPU: 21135.9, 0.00954577/step Wall: 21135.9, 0.00954578/step, 24.2198 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40866000 1833.1670 10573.6537 6908.8436 80.2846 -81687.7504 783.5013 0.0000 0.0000 24422.9346 -37085.3656 310.3698 -61508.3002 -36915.3090 310.0940 195.1626 230.2416 350061.3391 -11.0904 -10.4490 PRESSURE: 40866500 -83.0113 70.9374 220.295 70.9374 -837.194 216.778 220.295 216.778 -142.678 GPRESSURE: 40866500 -171.109 307.588 171.817 57.9307 -717.147 171.4 188.194 120.331 -83.4393 PRESSAVG: 40866500 66.2421 42.7357 -53.1252 42.7357 -1.01029 -36.1014 -53.1252 -36.1014 8.05694 GPRESSAVG: 40866500 66.902 42.8721 -54.5014 41.8758 -2.17182 -36.1619 -52.1801 -36.3411 8.81737 TIMING: 40866500 CPU: 21140.7, 0.0095998/step Wall: 21140.7, 0.0095998/step, 24.3555 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40866500 1864.3439 10291.1516 6880.6117 78.3544 -81454.1162 504.9008 0.0000 0.0000 24421.7253 -37413.0285 310.3545 -61834.7538 -37224.0327 309.5371 -354.2945 -323.8985 350564.0719 24.4296 24.5159 LDB: ============= START OF LOAD BALANCING ============== 21142.9 LDB: ============== END OF LOAD BALANCING =============== 21142.9 LDB: =============== DONE WITH MIGRATION ================ 21142.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21143.2 LDB: Largest compute 2463 load 0.045593 is 13.9% of average load 0.328905 LDB: Average compute 0.012461 is 3.8% of average load 0.328905 LDB: TIME 21143.3 LOAD: AVG 0.328905 MAX 0.356336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21143.3 LOAD: AVG 0.328905 MAX 0.356336 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21143.3 LOAD: AVG 0.328905 MAX 0.347741 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21143.3 LDB: =============== DONE WITH MIGRATION ================ 21143.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40867000 -451.475 -67.0683 -108.611 -67.0683 256.685 355.296 -108.611 355.296 152.517 GPRESSURE: 40867000 -389.59 163.353 -158.738 -128.142 320.261 412.815 -60.0064 204.881 134.48 PRESSAVG: 40867000 -10.5524 -22.5357 -43.625 -22.5357 18.8919 36.2564 -43.625 36.2564 6.52969 GPRESSAVG: 40867000 -10.3518 -22.586 -44.1315 -23.2127 18.4603 36.2066 -43.9038 35.9693 7.17844 TIMING: 40867000 CPU: 21145.5, 0.00961384/step Wall: 21145.5, 0.00961384/step, 24.3898 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40867000 1865.7958 10351.8789 6909.9583 97.0806 -81644.0203 708.7908 0.0000 0.0000 24356.1652 -37354.3507 309.5213 -61710.5158 -37177.4693 308.6228 -14.0910 21.7172 349399.3295 4.9564 5.0956 PRESSURE: 40867500 -346.089 -160.903 137.427 -160.903 -105.867 98.4824 137.427 98.4824 66.3815 GPRESSURE: 40867500 -249.386 -108.02 240.907 17.334 -110.016 121.765 221.3 53.1109 51.2386 PRESSAVG: 40867500 21.9926 20.8112 -23.6148 20.8112 2.58218 -8.39333 -23.6148 -8.39333 -4.7315 GPRESSAVG: 40867500 20.8245 21.6275 -22.505 20.7055 4.07569 -10.558 -24.1786 -7.91989 -6.15865 TIMING: 40867500 CPU: 21150.3, 0.00962433/step Wall: 21150.3, 0.00962433/step, 24.4151 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40867500 1911.0452 10302.0574 6917.9003 90.5849 -81429.7461 491.7067 0.0000 0.0000 24504.5757 -37211.8759 311.4073 -61716.4516 -37030.5063 309.0100 -128.5252 -102.7211 349688.5164 6.6144 6.2472 PRESSURE: 40868000 -83.3556 -296.045 29.1578 -296.045 -375.601 292.585 29.1578 292.585 122.879 GPRESSURE: 40868000 -147.667 -288.654 -5.53628 -136.624 -252.535 250.781 0.790265 300.902 119.814 PRESSAVG: 40868000 -36.3227 -37.8692 -3.49648 -37.8692 48.519 -4.70217 -3.49648 -4.70217 25.9372 GPRESSAVG: 40868000 -36.3225 -41.2501 -5.76788 -40.5441 49.1561 -4.42648 -5.7919 -4.55891 24.874 TIMING: 40868000 CPU: 21155.1, 0.00966829/step Wall: 21155.1, 0.00966829/step, 24.5252 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40868000 1916.3976 10388.0214 6907.5348 86.3114 -81563.6202 716.0527 0.0000 0.0000 24370.3882 -37178.9139 309.7021 -61549.3022 -37004.3720 309.2406 -112.0259 -93.4624 350997.4686 12.7112 12.5692 LDB: ============= START OF LOAD BALANCING ============== 21158.3 LDB: ============== END OF LOAD BALANCING =============== 21158.3 LDB: =============== DONE WITH MIGRATION ================ 21158.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21158.7 LDB: Largest compute 78 load 0.043314 is 13.1% of average load 0.329545 LDB: Average compute 0.012416 is 3.8% of average load 0.329545 LDB: TIME 21158.7 LOAD: AVG 0.329545 MAX 0.358158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21158.7 LOAD: AVG 0.329545 MAX 0.358158 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21158.7 LOAD: AVG 0.329545 MAX 0.348354 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21158.7 LDB: =============== DONE WITH MIGRATION ================ 21158.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40868500 46.3015 -247.925 169.114 -247.925 532.494 -171.148 169.114 -171.148 174.981 GPRESSURE: 40868500 -92.8554 -354.096 210.499 -186.828 579.258 -231.136 239.512 -238.768 298.611 PRESSAVG: 40868500 -60.2491 12.1034 -27.3649 12.1034 47.341 -10.2926 -27.3649 -10.2926 9.51686 GPRESSAVG: 40868500 -61.2604 11.8368 -26.1289 12.4511 46.9488 -9.35409 -26.2272 -9.85589 10.9017 TIMING: 40868500 CPU: 21160, 0.00968881/step Wall: 21160, 0.00968881/step, 24.5759 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40868500 1881.5486 10326.5744 6873.8932 87.8044 -81339.3452 528.7077 0.0000 0.0000 24371.1079 -37269.7090 309.7112 -61640.8169 -37093.2107 308.8888 251.2590 261.6713 349714.7608 -1.1304 -1.1366 PRESSURE: 40869000 -155.799 -264.127 61.518 -264.127 128.375 -110.534 61.518 -110.534 -76.8085 GPRESSURE: 40869000 -259.816 -239.786 168.28 -206.443 259.056 -39.9102 198.873 17.9456 -41.6196 PRESSAVG: 40869000 -20.8465 -31.78 24.0439 -31.78 31.1099 39.059 24.0439 39.059 5.39288 GPRESSAVG: 40869000 -20.6552 -32.5774 24.7694 -32.0461 31.6697 39.2485 24.9161 38.3809 4.65887 TIMING: 40869000 CPU: 21164.8, 0.00955676/step Wall: 21164.8, 0.00955677/step, 24.2397 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40869000 1889.4380 10274.3641 6830.7557 97.2310 -81452.5441 503.9071 0.0000 0.0000 24551.2618 -37305.5864 312.0006 -61856.8482 -37130.9369 309.6692 -34.7440 -14.1263 349782.1531 5.2187 5.2244 PRESSURE: 40869500 162.13 241.294 -105.904 241.294 721.676 -71.707 -105.904 -71.707 188.682 GPRESSURE: 40869500 230.975 240.415 44.1063 225.558 758.07 -23.9865 -55.8894 -106.341 186.626 PRESSAVG: 40869500 49.1274 52.6504 -77.8634 52.6504 -26.2565 63.3487 -77.8634 63.3487 -39.1993 GPRESSAVG: 40869500 49.0131 50.8398 -78.2042 54.2266 -27.0822 65.06 -77.5425 64.0454 -37.7368 TIMING: 40869500 CPU: 21169.6, 0.00963949/step Wall: 21169.6, 0.00963949/step, 24.4481 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40869500 1903.3756 10439.2576 6871.3837 101.0645 -81552.0825 751.3394 0.0000 0.0000 24431.5774 -37054.0843 310.4797 -61485.6617 -36866.7046 309.6860 357.4961 391.8906 348939.1425 -5.4428 -5.2686 LDB: ============= START OF LOAD BALANCING ============== 21173.7 LDB: ============== END OF LOAD BALANCING =============== 21173.7 LDB: =============== DONE WITH MIGRATION ================ 21173.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21174.1 LDB: Largest compute 2463 load 0.041579 is 12.6% of average load 0.329888 LDB: Average compute 0.012455 is 3.8% of average load 0.329888 LDB: TIME 21174.1 LOAD: AVG 0.329888 MAX 0.356789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21174.1 LOAD: AVG 0.329888 MAX 0.356789 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21174.1 LOAD: AVG 0.329888 MAX 0.348208 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21174.1 LDB: =============== DONE WITH MIGRATION ================ 21174.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40870000 51.4952 198.508 39.6337 198.508 -45.8042 -22.7715 39.6337 -22.7715 87.74 GPRESSURE: 40870000 -176.254 168.515 -45.9386 125.411 112.545 -21.8746 -62.0376 -92.1792 166.759 PRESSAVG: 40870000 28.9705 -48.3215 -54.4682 -48.3215 47.2407 31.8307 -54.4682 31.8307 37.8059 GPRESSAVG: 40870000 27.7007 -45.8783 -54.2224 -48.7006 46.3004 28.9941 -54.6487 32.6672 38.9511 TIMING: 40870000 CPU: 21174.4, 0.00973927/step Wall: 21174.4, 0.00973927/step, 24.6999 hours remaining, 3914.511719 MB of memory 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 1931.5725 10488.6024 6810.3477 89.4850 -81364.2336 524.1392 0.0000 0.0000 24617.8934 -36902.1934 312.8474 -61520.0867 -36716.3892 310.9127 31.1436 34.3500 349242.4847 38.0057 37.6508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40870000 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: 40870500 143.643 -196.098 -282.914 -196.098 282.422 151.648 -282.914 151.648 -349.445 GPRESSURE: 40870500 291.442 -141.255 -187.951 -181.393 108.344 180.454 -170.021 94.1033 -287.651 PRESSAVG: 40870500 -29.6797 13.7893 -15.8288 13.7893 -14.9492 37.6916 -15.8288 37.6916 25.3917 GPRESSAVG: 40870500 -29.1208 13.9958 -14.8221 13.6519 -16.1228 38.7505 -16.1242 36.4681 25.4489 TIMING: 40870500 CPU: 21179.3, 0.00964916/step Wall: 21179.3, 0.00964916/step, 24.47 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40870500 1935.3195 10598.7147 6913.8412 79.7062 -81283.8991 593.3622 0.0000 0.0000 24462.2409 -36700.7144 310.8693 -61162.9554 -36519.0647 312.2839 25.5403 37.3782 349978.6442 -6.4124 -6.5982 PRESSURE: 40871000 -647.969 -229.679 -165.794 -229.679 -332.321 93.5485 -165.794 93.5485 -783.344 GPRESSURE: 40871000 -563.106 -163.728 -116.588 -223.547 -416.415 146.623 -69.9077 286.759 -732.943 PRESSAVG: 40871000 -15.8292 -40.1978 -14.3125 -40.1978 -22.1731 5.79092 -14.3125 5.79092 -19.45 GPRESSAVG: 40871000 -16.9079 -41.4093 -15.6112 -41.8561 -22.0534 5.80283 -14.5485 7.4912 -20.1937 TIMING: 40871000 CPU: 21184.1, 0.00957078/step Wall: 21184.1, 0.00957078/step, 24.2699 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40871000 1939.5069 10533.3585 6867.5276 91.6525 -81132.3911 465.5329 0.0000 0.0000 24469.1117 -36765.7011 310.9567 -61234.8128 -36588.0428 311.3958 -587.8782 -570.8215 350409.7259 -19.1508 -19.7183 LDB: ============= START OF LOAD BALANCING ============== 21189.1 LDB: ============== END OF LOAD BALANCING =============== 21189.1 LDB: =============== DONE WITH MIGRATION ================ 21189.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21189.5 LDB: Largest compute 2465 load 0.041818 is 12.7% of average load 0.330043 LDB: Average compute 0.012465 is 3.8% of average load 0.330043 LDB: TIME 21189.5 LOAD: AVG 0.330043 MAX 0.366057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21189.5 LOAD: AVG 0.330043 MAX 0.366057 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21189.5 LOAD: AVG 0.330043 MAX 0.349582 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21189.5 LDB: =============== DONE WITH MIGRATION ================ 21189.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40871500 208.469 383.886 -1.50291 383.886 149.725 75.5629 -1.50291 75.5629 -148.451 GPRESSURE: 40871500 332.653 376.87 -78.4398 382.638 45.3433 -38.2356 -43.7111 103.307 -96.804 PRESSAVG: 40871500 -24.3104 14.4842 -8.25579 14.4842 -6.03626 64.6021 -8.25579 64.6021 10.7942 GPRESSAVG: 40871500 -26.2431 15.1139 -9.25429 14.2508 -4.54946 66.5975 -7.49273 65.1765 11.3249 TIMING: 40871500 CPU: 21188.9, 0.00962499/step Wall: 21188.9, 0.00962499/step, 24.406 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40871500 1915.3375 10549.0014 6893.3192 84.2773 -81298.9072 708.9912 0.0000 0.0000 24383.3098 -36764.6707 309.8663 -61147.9805 -36587.8800 311.7243 69.9146 93.7307 350850.0851 -6.5175 -6.4892 PRESSURE: 40872000 -576.219 -83.0968 -6.0226 -83.0968 -325.669 75.8431 -6.0226 75.8431 -713.751 GPRESSURE: 40872000 -656.133 12.6775 -69.588 60.5145 -297.366 -55.8316 -119.183 38.9703 -604.681 PRESSAVG: 40872000 31.0198 -21.8247 16.7517 -21.8247 20.9979 25.3761 16.7517 25.3761 19.8334 GPRESSAVG: 40872000 28.2784 -22.2561 16.785 -21.042 22.4081 22.9324 17.7262 26.5374 19.9561 TIMING: 40872000 CPU: 21193.7, 0.00965023/step Wall: 21193.7, 0.00965023/step, 24.4687 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40872000 1920.9222 10513.9583 6919.3013 90.0849 -81423.2427 700.4992 0.0000 0.0000 24547.6005 -36730.8762 311.9541 -61278.4768 -36556.8291 311.4237 -538.5465 -519.3934 351028.0448 23.9503 23.5475 PRESSURE: 40872500 4.43054 -213.578 -214.441 -213.578 -104.745 -554.932 -214.441 -554.932 -80.2871 GPRESSURE: 40872500 -90.9753 -255.39 -152.11 28.032 -44.4582 -487.845 -259.429 -429.202 -94.5933 PRESSAVG: 40872500 10.3613 58.309 -43.0984 58.309 -57.8653 -62.0908 -43.0984 -62.0908 -11.155 GPRESSAVG: 40872500 11.784 58.8658 -42.2977 57.8598 -58.1468 -64.413 -43.724 -60.4995 -11.4901 TIMING: 40872500 CPU: 21198.5, 0.00966778/step Wall: 21198.5, 0.00966778/step, 24.5118 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40872500 1889.5028 10502.8877 6899.2801 91.3461 -81162.7600 571.7448 0.0000 0.0000 24530.9472 -36677.0513 311.7425 -61207.9985 -36496.8315 311.1817 -60.2004 -76.6756 352349.0728 -19.5530 -19.2843 LDB: ============= START OF LOAD BALANCING ============== 21204.5 LDB: ============== END OF LOAD BALANCING =============== 21204.5 LDB: =============== DONE WITH MIGRATION ================ 21204.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21204.9 LDB: Largest compute 2463 load 0.040786 is 12.4% of average load 0.330230 LDB: Average compute 0.012463 is 3.8% of average load 0.330230 LDB: TIME 21204.9 LOAD: AVG 0.33023 MAX 0.354318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21204.9 LOAD: AVG 0.33023 MAX 0.354318 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21204.9 LOAD: AVG 0.33023 MAX 0.349631 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21204.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21204.9 PRESSURE: 40873000 472.023 -125.097 -47.3062 -125.097 385.567 -50.386 -47.3062 -50.386 179.86 GPRESSURE: 40873000 450.588 -215.597 -169.066 -117.513 249.832 37.8451 -14.9775 -57.4337 352.2 PRESSAVG: 40873000 -21.4665 25.9019 -33.9247 25.9019 25.9287 -27.7382 -33.9247 -27.7382 7.92467 GPRESSAVG: 40873000 -20.2935 24.0296 -31.8108 26.6991 24.5684 -26.6036 -34.764 -25.9817 8.87961 TIMING: 40873000 CPU: 21203.3, 0.00963128/step Wall: 21203.3, 0.00963128/step, 24.418 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40873000 1863.7712 10465.4732 6888.5640 89.5368 -81489.0969 805.9142 0.0000 0.0000 24399.6640 -36976.1735 310.0741 -61375.8375 -36796.1513 310.4230 345.8165 350.8734 350683.3714 4.1289 4.3848 PRESSURE: 40873500 -537.677 -122.209 -58.8653 -122.209 -239.787 -371.339 -58.8653 -371.339 -139.547 GPRESSURE: 40873500 -543.329 -121.113 -53.5085 -191.601 -54.2626 -356.233 20.4285 -296.773 -230.871 PRESSAVG: 40873500 -32.319 -11.4911 -60.2405 -11.4911 43.1718 -41.9398 -60.2405 -41.9398 -53.2322 GPRESSAVG: 40873500 -32.5517 -10.4596 -60.2596 -10.9442 45.7084 -42.486 -58.7571 -40.6229 -54.6103 TIMING: 40873500 CPU: 21208.1, 0.00961309/step Wall: 21208.1, 0.00961309/step, 24.3705 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40873500 1960.7914 10390.2918 6914.6893 84.1270 -81223.6044 569.9924 0.0000 0.0000 24116.8798 -37186.8327 306.4804 -61303.7125 -37014.9638 309.2908 -305.6705 -276.1543 351675.5785 -14.1265 -13.8179 PRESSURE: 40874000 272.908 -43.148 -2.16829 -43.148 -60.4501 -3.84879 -2.16829 -3.84879 -358.372 GPRESSURE: 40874000 268.139 45.2598 32.8433 -159.914 21.797 -20.3868 -46.0074 49.5736 -315.255 PRESSAVG: 40874000 -0.04886 6.79624 -19.625 6.79624 23.857 -15.6624 -19.625 -15.6624 5.1385 GPRESSAVG: 40874000 -0.940331 6.21712 -18.6493 6.95228 25.1429 -15.3556 -19.7368 -16.7048 5.93668 TIMING: 40874000 CPU: 21212.9, 0.00959893/step Wall: 21212.9, 0.00959893/step, 24.3333 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40874000 1932.4410 10427.7665 6885.7034 90.2273 -81578.1291 835.9044 0.0000 0.0000 24331.3605 -37074.7260 309.2061 -61406.0865 -36898.5192 309.6047 -48.6380 -8.4398 350131.4705 9.6489 10.0464 PRESSURE: 40874500 -70.0613 -288.42 -432.137 -288.42 -44.7647 -144.2 -432.137 -144.2 -905.144 GPRESSURE: 40874500 -70.629 -143.615 -543.921 -357.872 -45.4799 -56.3634 -363.437 -197.397 -851.506 PRESSAVG: 40874500 -28.3764 -5.89377 1.19256 -5.89377 -26.4353 -16.2381 1.19256 -16.2381 -6.49302 GPRESSAVG: 40874500 -27.2707 -6.30224 1.64656 -7.07478 -27.0816 -17.7549 1.53917 -17.3421 -7.53209 TIMING: 40874500 CPU: 21217.7, 0.00957828/step Wall: 21217.7, 0.00957828/step, 24.2796 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40874500 1945.0657 10519.4446 6843.3384 90.6762 -81328.7667 438.8531 0.0000 0.0000 24494.6671 -36996.7215 311.2814 -61491.3887 -36823.5071 310.2967 -339.9899 -322.5383 351291.7411 -20.4349 -20.6281 LDB: ============= START OF LOAD BALANCING ============== 21219.9 LDB: ============== END OF LOAD BALANCING =============== 21219.9 LDB: =============== DONE WITH MIGRATION ================ 21219.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21220.3 LDB: Largest compute 78 load 0.044404 is 13.4% of average load 0.330155 LDB: Average compute 0.012449 is 3.8% of average load 0.330155 LDB: TIME 21220.3 LOAD: AVG 0.330155 MAX 0.349702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21220.3 LOAD: AVG 0.330155 MAX 0.349702 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21220.3 LOAD: AVG 0.330155 MAX 0.349702 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21220.3 LDB: =============== DONE WITH MIGRATION ================ 21220.3 Info: useSync: 1 useProxySync: 0 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 -418.934 -54.8426 -83.4346 -54.8426 -517.845 -212.297 -83.4346 -212.297 -499.208 GPRESSURE: 40875000 -509.904 -78.0598 108.424 -177.29 -407.041 -23.8094 -113.695 -288.798 -492.464 PRESSAVG: 40875000 58.3528 -7.7168 -6.13497 -7.7168 -26.0761 -64.9286 -6.13497 -64.9286 0.832356 GPRESSAVG: 40875000 60.4224 -7.86088 -4.98252 -8.91227 -29.2747 -65.9255 -6.66057 -67.2875 1.6365 TIMING: 40875000 CPU: 21222.5, 0.00958182/step Wall: 21222.5, 0.00958182/step, 24.2872 hours remaining, 3914.511719 MB of memory 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 1939.6742 10428.9724 6941.7945 85.3249 -81475.8914 742.3127 0.0000 0.0000 24379.9728 -36957.8399 309.8239 -61337.8127 -36779.9676 311.2354 -478.6620 -469.8031 352847.2176 11.0364 10.9281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40875000 PRESSURE: 40875500 -374.342 -128.372 -213.529 -128.372 -327.752 476.429 -213.529 476.429 -117.409 GPRESSURE: 40875500 -321.988 -116.346 -232.006 -224.934 -314.553 382.628 -256.924 400.203 -95.2729 PRESSAVG: 40875500 -3.34959 -27.204 -21.5966 -27.204 22.7966 -0.240951 -21.5966 -0.240951 30.6093 GPRESSAVG: 40875500 -4.28552 -25.062 -23.453 -26.9917 23.4595 -1.76649 -20.8844 -1.0181 29.6845 TIMING: 40875500 CPU: 21227.4, 0.00965648/step Wall: 21227.4, 0.00965648/step, 24.4751 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40875500 1927.5024 10428.4019 6885.1515 91.0159 -81557.8850 671.8487 0.0000 0.0000 24401.6026 -37152.3618 310.0987 -61553.9645 -36979.2081 309.7469 -273.1677 -243.9381 351642.7563 16.6855 16.2862 PRESSURE: 40876000 -165.461 -395.422 -76.9297 -395.422 -388.923 -130.603 -76.9297 -130.603 -219.196 GPRESSURE: 40876000 -150.031 -359.197 15.0568 -225.11 -386.317 -94.9145 -207.678 -116.749 -165.415 PRESSAVG: 40876000 -6.74099 -18.927 -6.72032 -18.927 35.2097 -7.81213 -6.72032 -7.81213 6.69889 GPRESSAVG: 40876000 -6.81389 -16.8951 -6.15465 -20.9201 36.1952 -4.71853 -6.10627 -8.23615 6.17141 TIMING: 40876000 CPU: 21232.1, 0.00954632/step Wall: 21232.1, 0.00954632/step, 24.1946 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40876000 1945.5683 10390.5515 6815.0017 88.7461 -81305.4388 514.1585 0.0000 0.0000 24322.2187 -37229.1940 309.0899 -61551.4127 -37048.6306 308.8455 -257.8599 -233.9208 351567.5371 11.7225 11.8509 LDB: ============= START OF LOAD BALANCING ============== 21235.3 LDB: ============== END OF LOAD BALANCING =============== 21235.3 LDB: =============== DONE WITH MIGRATION ================ 21235.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21235.6 LDB: Largest compute 77 load 0.042389 is 12.8% of average load 0.330204 LDB: Average compute 0.012464 is 3.8% of average load 0.330204 LDB: TIME 21235.6 LOAD: AVG 0.330204 MAX 0.356672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21235.7 LOAD: AVG 0.330204 MAX 0.356672 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21235.7 LOAD: AVG 0.330204 MAX 0.347124 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21235.7 LDB: =============== DONE WITH MIGRATION ================ 21235.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40876500 -399.023 16.4985 109.083 16.4984 -52.1921 183.369 109.083 183.369 44.9187 GPRESSURE: 40876500 -373.948 210.34 143.512 -233.027 -122.909 128.127 14.3821 117.969 107.948 PRESSAVG: 40876500 -6.60115 8.0004 -14.5465 8.0004 30.6426 -35.4913 -14.5465 -35.4913 -27.62 GPRESSAVG: 40876500 -7.13367 7.50448 -14.8554 7.70672 30.8852 -37.5856 -14.7109 -36.4585 -27.7453 TIMING: 40876500 CPU: 21236.9, 0.00951325/step Wall: 21236.9, 0.00951325/step, 24.1095 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40876500 1907.7418 10463.7641 6853.0757 97.4586 -81896.4829 748.9641 0.0000 0.0000 24559.4565 -37266.0221 312.1048 -61825.4786 -37078.8333 310.0854 -135.4323 -129.6362 350126.8869 -1.1929 -1.3313 PRESSURE: 40877000 313.434 -63.4814 -163.256 -63.4814 9.33163 118.259 -163.256 118.259 -235.068 GPRESSURE: 40877000 291.223 5.61536 -40.6525 -20.6011 -13.6576 97.2136 -121.614 -58.0901 -116.996 PRESSAVG: 40877000 8.48212 -3.77282 1.07541 -3.77282 0.110598 82.4245 1.07541 82.4245 -0.268313 GPRESSAVG: 40877000 8.91594 -3.66283 2.95505 -2.23804 -1.8765 83.5313 -0.0624997 82.5751 0.353296 TIMING: 40877000 CPU: 21241.7, 0.00954838/step Wall: 21241.7, 0.00954838/step, 24.1972 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40877000 1889.7458 10480.0687 6903.5741 92.7884 -81619.4217 729.0284 0.0000 0.0000 24404.7194 -37119.4969 310.1383 -61524.2163 -36936.9316 309.8131 29.2325 53.5230 349879.2567 2.7748 2.4642 PRESSURE: 40877500 -470.194 -99.3684 227.788 -99.3684 -208.47 -101.025 227.788 -101.025 -26.915 GPRESSURE: 40877500 -257.3 106.754 113.275 -11.5954 -92.3534 -120.765 392.979 -115.853 -227.729 PRESSAVG: 40877500 -1.25496 49.6085 -9.67635 49.6085 -34.1347 -9.51497 -9.67635 -9.51497 9.13776 GPRESSAVG: 40877500 -1.88024 48.8301 -9.75577 51.5853 -33.0012 -9.74065 -9.03209 -9.23385 10.0766 TIMING: 40877500 CPU: 21246.5, 0.00959553/step Wall: 21246.5, 0.00959553/step, 24.3153 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40877500 1974.7638 10376.7881 6880.7938 89.3415 -81249.0762 515.0902 0.0000 0.0000 24266.1489 -37146.1499 308.3774 -61412.2989 -36973.9185 309.7366 -235.1932 -192.4605 350870.2090 -8.7506 -8.2683 LDB: ============= START OF LOAD BALANCING ============== 21250.6 LDB: ============== END OF LOAD BALANCING =============== 21250.6 LDB: =============== DONE WITH MIGRATION ================ 21250.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21251 LDB: Largest compute 2832 load 0.043374 is 13.1% of average load 0.330994 LDB: Average compute 0.012447 is 3.8% of average load 0.330994 LDB: TIME 21251 LOAD: AVG 0.330994 MAX 0.354404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21251 LOAD: AVG 0.330994 MAX 0.354404 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21251 LOAD: AVG 0.330994 MAX 0.350631 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21251 LDB: =============== DONE WITH MIGRATION ================ 21251 Info: useSync: 1 useProxySync: 0 PRESSURE: 40878000 -56.9958 -170.292 -220.64 -170.292 -681.159 114.781 -220.64 114.781 -82.7503 GPRESSURE: 40878000 -12.6114 0.0470316 -13.825 -222.292 -496.387 238.817 -384.571 73.9209 -217.285 PRESSAVG: 40878000 -29.6763 25.4938 -40.1225 25.4938 -6.1477 62.327 -40.1225 62.327 0.539163 GPRESSAVG: 40878000 -30.9718 25.7017 -39.9354 23.6758 -5.98367 63.5004 -40.9075 59.9916 2.51575 TIMING: 40878000 CPU: 21251.3, 0.00961008/step Wall: 21251.3, 0.00961008/step, 24.3509 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40878000 1883.9368 10235.0559 6893.1082 89.1165 -81466.1264 633.2942 0.0000 0.0000 24352.9244 -37378.6904 309.4801 -61731.6148 -37202.2482 309.3396 -273.6351 -242.0944 350645.3390 -11.7616 -11.4799 PRESSURE: 40878500 51.0371 -121.413 -422.877 -121.413 41.8713 -31.6094 -422.877 -31.6094 308.012 GPRESSURE: 40878500 -26.6632 -204.141 -349.705 -111.9 224.211 -192.884 -364.302 -1.38454 234.468 PRESSAVG: 40878500 14.1152 8.9951 -21.128 8.9951 -18.4295 -17.1859 -21.128 -17.1859 -8.43703 GPRESSAVG: 40878500 14.2232 8.72263 -20.9176 9.67447 -18.0022 -17.9105 -22.4111 -16.9219 -9.21752 TIMING: 40878500 CPU: 21256.1, 0.00960579/step Wall: 21256.1, 0.00960579/step, 24.3387 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40878500 1859.4946 10450.7746 6762.5074 89.8857 -81216.5601 483.6590 0.0000 0.0000 24053.9693 -37516.2695 305.6810 -61570.2388 -37344.8949 308.0106 133.6400 144.0053 350673.5139 -4.2504 -4.3322 PRESSURE: 40879000 -166.857 -483.213 2.96325 -483.213 125.425 -114.438 2.96325 -114.438 -313.637 GPRESSURE: 40879000 22.2989 -441.856 67.4274 -417.961 148.529 -38.1447 -119.542 -192.727 -432.441 PRESSAVG: 40879000 22.7026 19.8049 2.98876 19.8049 62.9899 -59.847 2.98876 -59.847 8.60504 GPRESSAVG: 40879000 21.5327 21.8277 4.50735 20.803 62.1073 -59.1778 0.662297 -60.7232 7.4354 TIMING: 40879000 CPU: 21260.9, 0.00959371/step Wall: 21260.9, 0.00959371/step, 24.3067 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40879000 1892.4426 10427.2718 6852.8651 85.1076 -81538.0418 671.8316 0.0000 0.0000 24325.7766 -37282.7465 309.1351 -61608.5231 -37109.9182 308.5306 -118.3565 -87.2045 349741.6319 31.4325 30.3584 LDB: ============= START OF LOAD BALANCING ============== 21265.9 LDB: ============== END OF LOAD BALANCING =============== 21265.9 LDB: =============== DONE WITH MIGRATION ================ 21265.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21266.3 LDB: Largest compute 77 load 0.041624 is 12.6% of average load 0.329436 LDB: Average compute 0.012422 is 3.8% of average load 0.329436 LDB: TIME 21266.3 LOAD: AVG 0.329436 MAX 0.360279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21266.3 LOAD: AVG 0.329436 MAX 0.360279 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21266.3 LOAD: AVG 0.329436 MAX 0.347889 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21266.3 LDB: =============== DONE WITH MIGRATION ================ 21266.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40879500 -317.585 68.5313 -193.528 68.5313 -199.316 216.915 -193.528 216.915 -86.1606 GPRESSURE: 40879500 -400.272 143.145 -281.216 51.2263 -9.64207 214.311 0.513037 157.587 -84.0135 PRESSAVG: 40879500 5.89509 20.7868 -5.0834 20.7868 -12.6625 -14.9761 -5.0834 -14.9761 19.4289 GPRESSAVG: 40879500 6.31966 19.5535 -5.98345 19.8397 -11.2495 -14.927 -4.30294 -13.5613 19.2968 TIMING: 40879500 CPU: 21265.6, 0.00957615/step Wall: 21265.6, 0.00957615/step, 24.2609 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40879500 1867.3328 10395.9012 6852.0320 83.2015 -81331.7852 671.9990 0.0000 0.0000 24414.6324 -37046.6863 310.2643 -61461.3188 -36865.7410 310.4936 -201.0204 -164.6424 350219.2080 4.2205 4.7890 PRESSURE: 40880000 18.8371 77.0189 -18.7131 77.0189 385.095 14.8562 -18.7131 14.8562 117.28 GPRESSURE: 40880000 -110.271 237.547 -95.9339 112.774 422.985 -40.1864 127.917 310.865 173.92 PRESSAVG: 40880000 0.937222 44.3625 9.37077 44.3625 -2.08996 -18.263 9.37077 -18.263 -28.892 GPRESSAVG: 40880000 1.4451 45.2375 9.07529 42.7215 -2.03869 -19.3521 11.6286 -16.1051 -28.4849 TIMING: 40880000 CPU: 21270.4, 0.00957184/step Wall: 21270.4, 0.00957183/step, 24.2486 hours remaining, 3914.511719 MB of memory 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 1876.8389 10505.7370 6783.6936 84.6221 -81343.2094 526.4129 0.0000 0.0000 24363.2527 -37202.6522 309.6114 -61565.9049 -37014.8758 309.9355 173.7376 162.2112 351311.8111 -10.0149 -9.6928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40880000 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: 40880500 695.963 24.1438 -83.9354 24.1438 254.348 4.35508 -83.9354 4.35508 -512.227 GPRESSURE: 40880500 732.082 9.55858 -136.242 -60.4706 303.748 -95.3806 -21.6374 86.1935 -557.253 PRESSAVG: 40880500 8.4947 1.13695 42.8994 1.13695 17.0457 73.594 42.8994 73.594 11.697 GPRESSAVG: 40880500 8.11716 0.330101 41.6155 1.86912 16.4959 73.1538 42.1569 74.2261 11.7511 TIMING: 40880500 CPU: 21275.3, 0.00965792/step Wall: 21275.3, 0.00965792/step, 24.4654 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40880500 1962.2466 10298.5359 6874.5944 94.9938 -81651.1072 804.1739 0.0000 0.0000 24499.0488 -37117.5138 311.3371 -61616.5626 -36934.0646 309.1266 146.0278 159.5259 349554.8653 12.4125 12.1214 LDB: ============= START OF LOAD BALANCING ============== 21281.3 LDB: ============== END OF LOAD BALANCING =============== 21281.3 LDB: =============== DONE WITH MIGRATION ================ 21281.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21281.7 LDB: Largest compute 2463 load 0.044157 is 13.4% of average load 0.329157 LDB: Average compute 0.012475 is 3.8% of average load 0.329157 LDB: TIME 21281.7 LOAD: AVG 0.329157 MAX 0.354659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21281.7 LOAD: AVG 0.329157 MAX 0.354659 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21281.7 LOAD: AVG 0.329157 MAX 0.348532 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21281.7 LDB: =============== DONE WITH MIGRATION ================ 21281.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40881000 162.583 30.647 -20.4092 30.647 464.255 138.097 -20.4092 138.097 -364.464 GPRESSURE: 40881000 131.342 60.7964 48.1842 -180.98 561.19 160.151 -133.22 186.263 -316.358 PRESSAVG: 40881000 42.7 10.8182 45.7822 10.8182 -12.2712 60.5787 45.7822 60.5787 -13.2436 GPRESSAVG: 40881000 43.4201 10.1657 46.8137 9.97731 -11.0644 61.6275 45.5266 58.0332 -13.2227 TIMING: 40881000 CPU: 21280.1, 0.00961828/step Wall: 21280.1, 0.00961828/step, 24.3636 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40881000 1935.8021 10415.5831 6822.1629 95.5123 -81693.3506 736.3978 0.0000 0.0000 24350.0183 -37337.8740 309.4432 -61687.8924 -37164.8986 309.3063 87.4583 125.3912 349699.8596 5.7284 6.3777 PRESSURE: 40881500 53.7188 108.21 40.4077 108.21 -258.878 340.791 40.4077 340.791 308.531 GPRESSURE: 40881500 149.864 27.2743 135.5 69.9743 -380.36 276.881 101.74 79.7517 378.16 PRESSAVG: 40881500 -49.8576 7.03861 25.0978 7.03861 71.4086 14.8973 25.0978 14.8973 0.319469 GPRESSAVG: 40881500 -49.7578 4.82387 25.2907 6.11263 68.872 13.2261 27.0413 14.8812 0.826089 TIMING: 40881500 CPU: 21284.9, 0.00962205/step Wall: 21284.9, 0.00962205/step, 24.3719 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40881500 1910.6418 10484.1214 6837.4878 82.7361 -81408.4777 616.1066 0.0000 0.0000 24355.3242 -37122.0598 309.5106 -61477.3840 -36937.2357 310.1878 34.4575 49.2214 351155.2259 7.2901 6.6468 PRESSURE: 40882000 54.1616 72.6317 -32.0889 72.6317 305.097 -94.5894 -32.0889 -94.5894 207.53 GPRESSURE: 40882000 143.738 42.8751 19.3811 164.814 252.802 -171.974 -41.2743 -237.743 129.626 PRESSAVG: 40882000 76.7482 -26.1935 8.93393 -26.1935 -29.1202 -38.8864 8.93393 -38.8864 -6.20311 GPRESSAVG: 40882000 75.0205 -26.9683 8.99748 -26.0413 -30.2544 -39.4061 8.31386 -37.8761 -7.6179 TIMING: 40882000 CPU: 21289.7, 0.00953911/step Wall: 21289.7, 0.00953911/step, 24.1604 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40882000 1922.6756 10498.6690 6857.0775 99.7668 -81228.9031 645.8019 0.0000 0.0000 24442.6699 -36762.2425 310.6206 -61204.9124 -36588.7818 310.2215 188.9297 175.3888 350650.7836 13.8083 12.3827 PRESSURE: 40882500 -253.768 -211.51 129.272 -211.51 8.53081 -226.398 129.272 -226.398 -27.7628 GPRESSURE: 40882500 -249.432 -156.85 60.1518 -217.301 139.441 -234.522 127.183 -270.603 -53.7626 PRESSAVG: 40882500 16.7873 -25.5887 24.3134 -25.5887 -94.4492 -20.5717 24.3134 -20.5717 -20.7769 GPRESSAVG: 40882500 14.4476 -23.1691 23.6006 -28.1282 -93.9614 -20.9119 23.718 -22.802 -20.8205 TIMING: 40882500 CPU: 21294.4, 0.00957509/step Wall: 21294.4, 0.00957509/step, 24.2502 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40882500 1883.2992 10483.7912 6879.8147 94.6593 -81212.5796 619.0765 0.0000 0.0000 24365.2147 -36886.7240 309.6363 -61251.9387 -36715.9318 310.2149 -91.0000 -54.5845 351497.4069 -32.8129 -33.4448 LDB: ============= START OF LOAD BALANCING ============== 21296.6 LDB: ============== END OF LOAD BALANCING =============== 21296.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21296.6 LDB: ============= START OF LOAD BALANCING ============== 21297 LDB: Largest compute 78 load 0.044622 is 13.6% of average load 0.328885 LDB: Average compute 0.012385 is 3.8% of average load 0.328885 LDB: TIME 21297 LOAD: AVG 0.328885 MAX 0.35906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21297 LOAD: AVG 0.328885 MAX 0.35906 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21297 LOAD: AVG 0.328885 MAX 0.348317 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21297 LDB: =============== DONE WITH MIGRATION ================ 21297 Info: useSync: 1 useProxySync: 0 PRESSURE: 40883000 -194.367 280.086 130.981 280.086 82.3634 118.009 130.981 118.009 -77.7674 GPRESSURE: 40883000 -351.044 259.111 77.0806 96.2551 118.11 113.414 117.696 124.652 141.609 PRESSAVG: 40883000 25.7213 22.5663 -29.1522 22.5663 -28.1062 33.4086 -29.1522 33.4086 18.4871 GPRESSAVG: 40883000 26.3911 23.26 -28.1187 22.1381 -29.9309 35.5274 -28.4151 34.5365 19.4696 TIMING: 40883000 CPU: 21299.3, 0.00972898/step Wall: 21299.3, 0.00972898/step, 24.6387 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40883000 1929.5822 10493.2540 6900.0242 83.0637 -81231.8119 573.0120 0.0000 0.0000 24347.0898 -36905.7861 309.4060 -61252.8759 -36732.3122 310.6805 -63.2571 -30.4418 351431.9473 5.3674 5.3099 PRESSURE: 40883500 508.181 317.21 -349.981 317.21 -36.0438 511.426 -349.981 511.426 373.547 GPRESSURE: 40883500 588.272 296.639 -218.15 245.573 -124.331 509.257 -266.325 374.799 464.308 PRESSAVG: 40883500 57.7888 12.8056 38.9719 12.8056 53.7422 44.815 38.9719 44.815 -32.0332 GPRESSAVG: 40883500 56.9183 11.1624 40.8412 12.9157 52.4182 45.0914 40.4082 44.4924 -31.7214 TIMING: 40883500 CPU: 21304.1, 0.00958045/step Wall: 21304.1, 0.00958045/step, 24.2612 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40883500 1892.7373 10360.1273 6877.4562 89.2616 -81286.5700 628.3197 0.0000 0.0000 24335.1388 -37103.5291 309.2541 -61438.6679 -36928.7642 310.5715 281.8945 309.4162 350612.2841 26.4993 25.8717 PRESSURE: 40884000 -256.997 5.65035 -15.5254 5.65035 15.7352 174.078 -15.5254 174.078 -570.574 GPRESSURE: 40884000 -264.678 20.6107 175.207 -36.92 165.846 67.8659 107.719 159.008 -620.749 PRESSAVG: 40884000 29.3491 54.9375 10.3795 54.9375 -119.492 -21.4744 10.3795 -21.4744 10.8954 GPRESSAVG: 40884000 30.231 55.3171 9.16284 54.6693 -120.185 -19.9368 9.77443 -22.63 10.3921 TIMING: 40884000 CPU: 21308.9, 0.00959928/step Wall: 21308.9, 0.00959928/step, 24.3075 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40884000 1866.2399 10328.1388 6914.8706 85.7901 -81528.3261 702.2686 0.0000 0.0000 24517.7152 -37113.3029 311.5743 -61631.0181 -36939.8446 309.6983 -270.6120 -239.8604 351425.7229 -26.4160 -26.5208 LDB: ============= START OF LOAD BALANCING ============== 21312 LDB: ============== END OF LOAD BALANCING =============== 21312 LDB: =============== DONE WITH MIGRATION ================ 21312 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21312.4 LDB: Largest compute 2559 load 0.044088 is 13.4% of average load 0.329272 LDB: Average compute 0.012455 is 3.8% of average load 0.329272 LDB: TIME 21312.4 LOAD: AVG 0.329272 MAX 0.356616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21312.4 LOAD: AVG 0.329272 MAX 0.356616 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21312.4 LOAD: AVG 0.329272 MAX 0.3485 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21312.4 LDB: =============== DONE WITH MIGRATION ================ 21312.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40884500 250.023 -302.847 -45.1099 -302.847 -289.768 42.2158 -45.1099 42.2158 -204.27 GPRESSURE: 40884500 216.909 -381.129 -19.8279 -271.484 -159.378 122.363 159.149 85.2775 -218.188 PRESSAVG: 40884500 19.4283 2.44115 18.7703 2.44115 36.6813 29.1521 18.7703 29.1521 25.1382 GPRESSAVG: 40884500 19.6904 2.09276 19.5449 2.28657 36.6663 28.3051 17.6727 28.4721 23.1611 TIMING: 40884500 CPU: 21313.7, 0.00968188/step Wall: 21313.7, 0.00968188/step, 24.5153 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40884500 1906.2085 10377.8158 6879.2960 85.6741 -81250.9350 516.6363 0.0000 0.0000 24553.8568 -36931.4475 312.0336 -61485.3043 -36748.8343 310.9185 -81.3383 -53.5522 350018.5453 27.0826 26.5059 PRESSURE: 40885000 94.9659 177.115 335.82 177.115 273.485 215.063 335.82 215.063 -328.647 GPRESSURE: 40885000 154.835 219.708 433.43 257.531 152.384 186.144 171.333 201.401 -219.698 PRESSAVG: 40885000 -3.63291 3.55595 84.1635 3.55595 3.14611 7.80389 84.1635 7.80389 -33.5523 GPRESSAVG: 40885000 -5.15896 4.02161 83.1786 5.96776 3.78359 7.98974 86.3344 6.93508 -33.0764 TIMING: 40885000 CPU: 21318.5, 0.00956565/step Wall: 21318.5, 0.00956565/step, 24.2197 hours remaining, 3914.511719 MB of memory 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 1932.5458 10465.5899 6908.7449 94.1163 -81618.9786 750.4639 0.0000 0.0000 24497.7660 -36969.7518 311.3208 -61467.5178 -36789.9714 310.8460 13.2682 29.1737 351516.6267 -11.3464 -11.4839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40885000 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: 40885500 -612.411 234.376 -72.3426 234.376 -290.629 -122.519 -72.3426 -122.519 129.258 GPRESSURE: 40885500 -569.223 252.639 85.9232 389.11 -252.074 -147.194 -152.589 47.2922 63.7163 PRESSAVG: 40885500 37.1477 8.11829 -23.7774 8.11829 -18.5423 -17.584 -23.7774 -17.584 14.7049 GPRESSAVG: 40885500 38.36 6.97856 -22.9649 7.65007 -19.3154 -18.3722 -25.8354 -16.6799 13.023 TIMING: 40885500 CPU: 21323.5, 0.00990973/step Wall: 21323.5, 0.00990973/step, 25.0895 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40885500 1970.2436 10387.0164 6881.7336 77.1237 -81185.9544 513.9900 0.0000 0.0000 24418.2203 -36937.6268 310.3099 -61355.8471 -36763.4546 310.3291 -257.9276 -252.5268 352440.0836 11.1034 10.6892 LDB: ============= START OF LOAD BALANCING ============== 21327.6 LDB: ============== END OF LOAD BALANCING =============== 21327.6 LDB: =============== DONE WITH MIGRATION ================ 21327.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21328 LDB: Largest compute 78 load 0.042202 is 12.8% of average load 0.329800 LDB: Average compute 0.012451 is 3.8% of average load 0.329800 LDB: TIME 21328 LOAD: AVG 0.3298 MAX 0.349017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21328 LOAD: AVG 0.3298 MAX 0.349017 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21328 LOAD: AVG 0.3298 MAX 0.349017 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21328 LDB: =============== DONE WITH MIGRATION ================ 21328 Info: useSync: 1 useProxySync: 0 PRESSURE: 40886000 -304.31 -283.511 166.859 -283.511 249.289 -257.286 166.859 -257.286 172.014 GPRESSURE: 40886000 -258.17 -218.059 321.171 -286.929 377.806 -328.069 49.1511 -199.327 152.026 PRESSAVG: 40886000 -27.365 -1.20988 -30.1787 -1.20988 34.2636 -3.64526 -30.1787 -3.64526 -6.0886 GPRESSAVG: 40886000 -28.2548 0.356769 -28.1649 -1.15331 35.254 -2.18667 -30.3695 -4.5779 -7.01992 TIMING: 40886000 CPU: 21328.3, 0.00966488/step Wall: 21328.3, 0.00966488/step, 24.4682 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40886000 1874.7864 10452.7162 6843.9195 80.4709 -81515.2842 752.3546 0.0000 0.0000 24527.0779 -36983.9588 311.6933 -61511.0367 -36807.9614 309.8930 38.9977 90.5538 350682.3633 0.2700 -0.0069 PRESSURE: 40886500 496.984 200.767 -220.336 200.767 -61.7052 -83.7655 -220.336 -83.7655 -274.83 GPRESSURE: 40886500 569.205 123.725 -174.413 138.182 -32.5241 -22.0305 -163.653 -12.4895 -308.194 PRESSAVG: 40886500 -31.1752 13.0614 44.7842 13.0614 40.8313 -25.7632 44.7842 -25.7632 -21.0862 GPRESSAVG: 40886500 -32.903 13.818 43.3979 12.676 39.5401 -26.0136 46.0348 -25.6615 -20.2807 TIMING: 40886500 CPU: 21333.2, 0.00969644/step Wall: 21333.2, 0.00969644/step, 24.5468 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40886500 1885.0355 10439.9170 6835.1051 95.0394 -81655.0943 738.3195 0.0000 0.0000 24287.2441 -37374.4338 308.6455 -61661.6779 -37201.8978 308.9339 53.4831 76.1623 349389.9463 -3.8101 -4.5479 PRESSURE: 40887000 38.6039 -334.69 -297.795 -334.69 -24.5462 -90.9474 -297.795 -90.9474 642.496 GPRESSURE: 40887000 236.282 -247.778 -266.883 -127.15 114.005 37.953 -132.831 33.3446 378.264 PRESSAVG: 40887000 21.8313 -9.71273 -3.01135 -9.71273 43.0367 -11.5625 -3.01135 -11.5625 27.4688 GPRESSAVG: 40887000 23.0329 -9.55749 -2.51691 -11.2072 42.0897 -12.0123 -1.86645 -10.8495 26.4496 TIMING: 40887000 CPU: 21338, 0.00968073/step Wall: 21338, 0.00968073/step, 24.5057 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40887000 1904.0201 10204.6090 6871.0852 102.5997 -81680.1142 779.8913 0.0000 0.0000 24366.0423 -37451.8665 309.6468 -61817.9088 -37278.4822 307.9126 218.8514 242.8504 349048.3438 30.7789 30.5241 LDB: ============= START OF LOAD BALANCING ============== 21343.1 LDB: ============== END OF LOAD BALANCING =============== 21343.1 LDB: =============== DONE WITH MIGRATION ================ 21343.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21343.5 LDB: Largest compute 78 load 0.043036 is 13.0% of average load 0.330662 LDB: Average compute 0.012515 is 3.8% of average load 0.330662 LDB: TIME 21343.5 LOAD: AVG 0.330662 MAX 0.354754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21343.5 LOAD: AVG 0.330662 MAX 0.354754 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21343.5 LOAD: AVG 0.330662 MAX 0.350144 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21343.5 LDB: =============== DONE WITH MIGRATION ================ 21343.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40887500 -349.877 -178.458 31.5742 -178.458 478.469 100.874 31.5742 100.874 318.918 GPRESSURE: 40887500 -141.623 -36.4392 -0.327169 -81.2524 429.023 91.1184 -32.172 70.1187 258.412 PRESSAVG: 40887500 -19.6193 -15.2657 32.4479 -15.2657 60.1242 52.518 32.4479 52.518 12.4985 GPRESSAVG: 40887500 -19.7964 -15.1989 31.3396 -16.0126 61.2785 53.1371 31.039 51.5586 13.5585 TIMING: 40887500 CPU: 21342.8, 0.00965715/step Wall: 21342.8, 0.00965715/step, 24.4447 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40887500 1903.3134 10369.7144 6946.1763 89.8452 -81569.9476 733.2451 0.0000 0.0000 24498.9196 -37028.7336 311.3355 -61527.6532 -36848.7638 309.8187 149.1698 181.9375 348728.1030 17.6678 18.3469 PRESSURE: 40888000 -11.6 -324.023 163.066 -324.023 311.972 113.75 163.066 113.75 -117.862 GPRESSURE: 40888000 108.27 -359.495 -46.671 -227.803 250.455 76.3324 135.148 18.5199 -125.6 PRESSAVG: 40888000 -31.7741 4.00314 49.7772 4.00314 56.3909 -30.5932 49.7772 -30.5932 -10.2244 GPRESSAVG: 40888000 -31.7278 2.70699 48.335 5.77624 54.8851 -32.6077 50.3186 -30.9115 -10.0692 TIMING: 40888000 CPU: 21347.7, 0.00966323/step Wall: 21347.7, 0.00966323/step, 24.4587 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40888000 1871.1912 10389.4558 6863.7681 84.7282 -81450.3295 692.7769 0.0000 0.0000 24382.5174 -37165.8918 309.8562 -61548.4092 -36999.1525 309.9101 60.8368 77.7084 350033.7198 4.7975 4.3627 PRESSURE: 40888500 395.956 189.404 7.2517 189.404 -248.923 -6.31196 7.2517 -6.31196 10.6894 GPRESSURE: 40888500 383.427 174.372 55.2419 178.365 -108.644 -12.0455 231.254 -81.7828 28.8655 PRESSAVG: 40888500 23.9137 -32.5271 11.6965 -32.5271 -36.5978 1.37201 11.6965 1.37201 -47.8147 GPRESSAVG: 40888500 25.3653 -31.5689 12.1861 -32.4528 -36.8159 1.56239 12.019 -0.0427234 -49.4078 TIMING: 40888500 CPU: 21352.5, 0.00970925/step Wall: 21352.5, 0.00970925/step, 24.5738 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40888500 1937.3139 10570.7838 6876.7439 100.7433 -81300.9384 521.3065 0.0000 0.0000 24383.0564 -36910.9906 309.8631 -61294.0470 -36739.3168 310.4096 52.5742 101.2160 350663.3286 -20.1663 -20.2861 LDB: ============= START OF LOAD BALANCING ============== 21358.6 LDB: ============== END OF LOAD BALANCING =============== 21358.6 LDB: =============== DONE WITH MIGRATION ================ 21358.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21359 LDB: Largest compute 78 load 0.042424 is 12.9% of average load 0.329748 LDB: Average compute 0.012470 is 3.8% of average load 0.329748 LDB: TIME 21359 LOAD: AVG 0.329748 MAX 0.352095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21359 LOAD: AVG 0.329748 MAX 0.352095 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21359 LOAD: AVG 0.329748 MAX 0.349161 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21359 LDB: =============== DONE WITH MIGRATION ================ 21359 Info: useSync: 1 useProxySync: 0 PRESSURE: 40889000 -219.507 -199.25 -68.5726 -199.25 91.2219 141.036 -68.5726 141.036 -208.816 GPRESSURE: 40889000 -315.415 -99.0232 -61.2324 -353.328 228.167 31.1495 218.889 235.704 -168.457 PRESSAVG: 40889000 62.8061 -2.13923 -14.1902 -2.13923 -59.9262 -3.48281 -14.1902 -3.48281 -24.7254 GPRESSAVG: 40889000 62.7378 -3.24774 -13.7047 -3.28978 -59.5997 -2.08413 -15.1008 -0.556945 -24.5768 TIMING: 40889000 CPU: 21357.4, 0.00970799/step Wall: 21357.4, 0.00970799/step, 24.5693 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40889000 1958.1699 10507.6030 6870.0481 89.3487 -81629.5788 686.7812 0.0000 0.0000 24277.3359 -37240.2920 308.5195 -61517.6279 -37066.8623 310.1398 -112.3672 -85.2351 350098.9779 -7.2818 -7.1462 PRESSURE: 40889500 -152.501 -392.546 -299.819 -392.546 396.988 13.6188 -299.819 13.6188 -55.3389 GPRESSURE: 40889500 -50.1306 -264.018 -266.426 -360.676 366.622 1.67425 -152.934 193.486 -46.1008 PRESSAVG: 40889500 -50.1562 -12.1333 -23.9525 -12.1333 25.6034 59.5107 -23.9525 59.5107 -10.7865 GPRESSAVG: 40889500 -51.1296 -9.98514 -23.8656 -12.2201 26.48 60.8087 -22.3717 58.9048 -11.3526 TIMING: 40889500 CPU: 21362.2, 0.00972746/step Wall: 21362.2, 0.00972746/step, 24.6172 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40889500 1921.5422 10328.1118 6883.8688 84.6906 -81640.1332 742.3880 0.0000 0.0000 24348.3720 -37331.1597 309.4223 -61679.5317 -37158.6411 309.9496 63.0492 90.1303 350750.0315 -11.7798 -12.0007 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 -279.418 83.5081 473.855 83.5081 -84.6473 -37.2891 473.855 -37.2891 221.638 GPRESSURE: 40890000 -143.557 48.6043 485.536 -31.1112 -98.0414 -162.618 311.95 62.8597 155.697 PRESSAVG: 40890000 0.965793 -31.2284 23.0669 -31.2284 -5.51369 30.0579 23.0669 30.0579 16.8853 GPRESSAVG: 40890000 2.04608 -34.2918 22.9523 -31.5249 -6.07167 30.1417 23.2624 29.9521 17.9251 TIMING: 40890000 CPU: 21367.1, 0.0097824/step Wall: 21367.1, 0.0097824/step, 24.7549 hours remaining, 3914.511719 MB of memory 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 1947.9356 10336.0948 6901.0447 89.4813 -81432.9527 571.2235 0.0000 0.0000 24339.7032 -37247.4696 309.3121 -61587.1728 -37076.6153 310.0965 -47.4756 -28.6338 349443.8645 4.1125 4.6332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40890000 PRESSURE: 40890500 277.558 -0.0487166 -86.8864 -0.0487165 30.6465 148.774 -86.8864 148.774 -80.8306 GPRESSURE: 40890500 258.049 28.8349 -118.598 -53.9873 130.245 50.3852 -203.389 197.405 -106.298 PRESSAVG: 40890500 -18.4735 -87.2346 20.7818 -87.2346 -31.9031 18.0906 20.7818 18.0906 8.48848 GPRESSAVG: 40890500 -17.512 -85.857 18.9106 -89.8718 -30.9304 18.6463 19.5404 17.8475 8.1693 TIMING: 40890500 CPU: 21372, 0.00976476/step Wall: 21372, 0.00976476/step, 24.7089 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40890500 1928.3488 10376.2909 6925.5184 100.6454 -81489.5744 659.2651 0.0000 0.0000 24520.2968 -36979.2089 311.6071 -61499.5057 -36799.0472 309.8101 75.7912 93.9987 349580.1778 -13.9627 -13.4244 LDB: ============= START OF LOAD BALANCING ============== 21374.2 LDB: ============== END OF LOAD BALANCING =============== 21374.2 LDB: =============== DONE WITH MIGRATION ================ 21374.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21374.6 LDB: Largest compute 276 load 0.042957 is 13.0% of average load 0.329774 LDB: Average compute 0.012484 is 3.8% of average load 0.329774 LDB: TIME 21374.6 LOAD: AVG 0.329774 MAX 0.358304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21374.6 LOAD: AVG 0.329774 MAX 0.358304 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21374.6 LOAD: AVG 0.329774 MAX 0.349332 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21374.6 LDB: =============== DONE WITH MIGRATION ================ 21374.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40891000 31.922 189.883 -320.589 189.883 -130.358 -56.5138 -320.589 -56.5138 -38.1123 GPRESSURE: 40891000 207.221 238.188 -252.203 134.194 -170.979 -31.2269 -301.071 -147.787 -98.5025 PRESSAVG: 40891000 -6.57974 12.846 43.8701 12.846 19.54 55.5956 43.8701 55.5956 11.7044 GPRESSAVG: 40891000 -6.27382 10.9702 44.2815 12.6862 19.475 56.7491 44.6458 52.6659 11.4537 TIMING: 40891000 CPU: 21376.9, 0.00970595/step Wall: 21376.9, 0.00970595/step, 24.5587 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40891000 1896.1945 10492.0518 6906.6298 84.9616 -81477.7214 688.7213 0.0000 0.0000 24557.6616 -36851.5008 312.0820 -61409.1624 -36670.1807 310.6698 -45.5162 -20.7534 349856.9308 8.2216 8.2183 PRESSURE: 40891500 -362.22 65.828 191.115 65.828 252.875 260.989 191.115 260.989 -138.396 GPRESSURE: 40891500 -396.506 -93.0325 188.93 312.106 224.494 249.15 174.483 275.222 35.7885 PRESSAVG: 40891500 24.1135 28.5324 7.60637 28.5324 -47.063 1.13075 7.60637 1.13075 -13.1934 GPRESSAVG: 40891500 22.7884 29.6317 7.79474 29.8147 -45.2981 -1.04935 7.45294 2.95061 -13.4936 TIMING: 40891500 CPU: 21381.7, 0.00960525/step Wall: 21381.7, 0.00960525/step, 24.3026 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40891500 1939.4195 10440.5606 6866.4822 92.2370 -81512.8300 762.8178 0.0000 0.0000 24409.3421 -37001.9707 310.1971 -61411.3128 -36826.4984 311.0214 -82.5803 -45.4079 350181.5294 -12.0476 -12.0011 PRESSURE: 40892000 -269.058 -56.6248 -15.2455 -56.6248 -26.2524 -93.3318 -15.2455 -93.3318 -310.652 GPRESSURE: 40892000 -185.191 132.728 99.3696 -67.0246 -56.8361 -156.568 237.721 -27.9674 -276.69 PRESSAVG: 40892000 -13.0955 5.12305 5.87265 5.12305 16.7061 -41.5844 5.87265 -41.5844 -42.8488 GPRESSAVG: 40892000 -13.2481 3.85836 4.42565 5.01532 18.314 -41.8501 6.85091 -41.9804 -41.6872 TIMING: 40892000 CPU: 21386.5, 0.00964961/step Wall: 21386.5, 0.00964961/step, 24.4135 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40892000 1923.1340 10450.5828 6910.3956 100.4080 -81368.3340 618.7466 0.0000 0.0000 24671.8570 -36693.2101 313.5332 -61365.0671 -36512.2601 311.1850 -201.9874 -172.9055 352204.1817 -13.0794 -12.2071 LDB: ============= START OF LOAD BALANCING ============== 21389.6 LDB: ============== END OF LOAD BALANCING =============== 21389.6 LDB: =============== DONE WITH MIGRATION ================ 21389.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21390 LDB: Largest compute 2661 load 0.042320 is 12.8% of average load 0.330101 LDB: Average compute 0.012456 is 3.8% of average load 0.330101 LDB: TIME 21390 LOAD: AVG 0.330101 MAX 0.352801 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21390 LOAD: AVG 0.330101 MAX 0.352801 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21390 LOAD: AVG 0.330101 MAX 0.349637 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21390 LDB: =============== DONE WITH MIGRATION ================ 21390 Info: useSync: 1 useProxySync: 0 PRESSURE: 40892500 86.9413 -339.958 -249.541 -339.958 111.816 202.458 -249.541 202.458 -239.236 GPRESSURE: 40892500 197.98 -512.617 -265.164 -353.047 162.755 425.005 -239.564 80.5843 -337.048 PRESSAVG: 40892500 -10.5903 -51.0143 -24.4647 -51.0143 17.2134 -9.68378 -24.4647 -9.68378 -2.49739 GPRESSAVG: 40892500 -7.73074 -51.06 -23.5598 -54.1167 15.5372 -8.23609 -25.2322 -11.4767 -2.51344 TIMING: 40892500 CPU: 21391.4, 0.00977625/step Wall: 21391.4, 0.00977625/step, 24.7325 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40892500 1932.9020 10423.5677 6900.0106 80.9489 -81419.8665 647.5300 0.0000 0.0000 24275.1030 -37159.8043 308.4912 -61434.9073 -36978.3757 311.2927 -13.4930 7.8957 349926.3264 1.3752 1.7644 PRESSURE: 40893000 635.874 4.89866 -147.662 4.89866 199.018 -14.838 -147.662 -14.838 334.142 GPRESSURE: 40893000 841.416 -50.8181 -111.608 302.9 287.029 -24.1172 -302.351 95.5915 102.336 PRESSAVG: 40893000 7.07195 -18.541 0.516731 -18.541 10.3929 26.2183 0.516731 26.2183 15.5572 GPRESSAVG: 40893000 6.4754 -17.7679 1.49909 -18.4494 10.8439 25.2774 -0.229641 24.0036 16.806 TIMING: 40893000 CPU: 21396.2, 0.00969771/step Wall: 21396.2, 0.00969772/step, 24.5325 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40893000 1935.5415 10497.9206 6867.3254 87.3283 -81380.9583 753.0028 0.0000 0.0000 24526.8651 -36712.9747 311.6906 -61239.8398 -36542.4137 310.6375 389.6781 410.2602 349135.3402 11.0073 11.3751 PRESSURE: 40893500 -806.049 -49.2979 246.45 -49.2979 -651.013 295.227 246.45 295.227 -565.687 GPRESSURE: 40893500 -717.015 -159.36 149.89 -47.6399 -554.29 379.972 243.209 211.202 -657.836 PRESSAVG: 40893500 49.9737 -13.889 29.533 -13.889 -49.1505 8.83224 29.533 8.83224 0.0136226 GPRESSAVG: 40893500 48.7262 -13.9872 27.6896 -11.8361 -49.4173 7.69613 30.7622 9.42539 1.09255 TIMING: 40893500 CPU: 21401.1, 0.00976751/step Wall: 21401.1, 0.00976751/step, 24.7077 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40893500 1896.0042 10416.4592 6923.1441 89.1092 -81315.7425 556.0510 0.0000 0.0000 24552.7424 -36882.2324 312.0194 -61434.9748 -36712.0273 310.9566 -674.2496 -643.0470 350694.9793 0.2790 0.1338 LDB: ============= START OF LOAD BALANCING ============== 21405.3 LDB: ============== END OF LOAD BALANCING =============== 21405.3 LDB: =============== DONE WITH MIGRATION ================ 21405.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21405.7 LDB: Largest compute 100 load 0.042191 is 12.7% of average load 0.332222 LDB: Average compute 0.012496 is 3.8% of average load 0.332222 LDB: TIME 21405.7 LOAD: AVG 0.332222 MAX 0.36381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21405.7 LOAD: AVG 0.332222 MAX 0.36381 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21405.7 LOAD: AVG 0.332222 MAX 0.351189 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21405.7 LDB: =============== DONE WITH MIGRATION ================ 21405.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40894000 189.261 -158.191 -305.729 -158.191 -375.613 -227.333 -305.729 -227.333 -228.478 GPRESSURE: 40894000 243.897 -214.48 -304.419 -81.7501 -356.516 -248.967 -199.641 -128.16 -233.676 PRESSAVG: 40894000 18.3252 5.7454 31.6688 5.7454 -20.0886 -42.3971 31.6688 -42.3971 19.5911 GPRESSAVG: 40894000 18.0332 5.13641 33.9111 8.27362 -21.1429 -42.3807 32.0221 -43.1713 20.1261 TIMING: 40894000 CPU: 21406, 0.00984038/step Wall: 21406, 0.00984038/step, 24.8907 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40894000 1876.9383 10371.5565 6873.3522 84.8594 -81466.1986 607.8047 0.0000 0.0000 24283.3626 -37368.3249 308.5961 -61651.6875 -37187.0844 310.0154 -138.2766 -115.4315 351248.2460 5.9426 5.6721 PRESSURE: 40894500 180.118 -9.21373 90.3899 -9.21373 -331.845 -62.398 90.3899 -62.398 143.69 GPRESSURE: 40894500 169.397 85.8323 227.238 -145.533 -213.416 -148.401 -73.7713 2.85736 139.348 PRESSAVG: 40894500 -16.6889 -27.1711 6.7095 -27.1711 -14.5944 -6.19263 6.7095 -6.19263 -14.9534 GPRESSAVG: 40894500 -19.2623 -28.3714 6.11336 -28.7021 -15.4609 -7.79153 6.57956 -4.50615 -14.7548 TIMING: 40894500 CPU: 21410.9, 0.0096992/step Wall: 21410.9, 0.0096992/step, 24.5322 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40894500 1842.7366 10486.3329 6854.6664 95.3932 -81479.3091 733.6557 0.0000 0.0000 24275.8692 -37190.6551 308.5009 -61466.5244 -37019.4996 309.0975 -2.6789 31.7763 350490.3238 -15.4123 -16.4927 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 PRESSURE: 40895000 -176.644 -112.607 595.962 -112.607 22.7618 -68.9537 595.962 -68.9537 -138.165 GPRESSURE: 40895000 -117.773 22.9278 505.589 -83.2017 -36.7452 -142.786 243.525 -78.6621 -142.739 PRESSAVG: 40895000 -4.39619 16.0322 14.5911 16.0322 20.5102 45.9847 14.5911 45.9847 27.247 GPRESSAVG: 40895000 -3.79177 14.1344 14.8002 16.8963 19.4039 48.3843 14.8249 43.6023 27.4327 TIMING: 40895000 CPU: 21415.7, 0.00971582/step Wall: 21415.7, 0.00971582/step, 24.5729 hours remaining, 3914.511719 MB of memory 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 1916.7820 10416.3936 6862.7369 75.5349 -81628.7644 680.1905 0.0000 0.0000 24287.0822 -37390.0444 308.6434 -61677.1266 -37219.1560 308.5971 -97.3489 -99.0858 350239.4662 14.4537 14.3483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40895000 LDB: ============= START OF LOAD BALANCING ============== 21420.8 LDB: ============== END OF LOAD BALANCING =============== 21420.8 LDB: =============== DONE WITH MIGRATION ================ 21420.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21421.2 LDB: Largest compute 2577 load 0.043354 is 13.1% of average load 0.330584 LDB: Average compute 0.012463 is 3.8% of average load 0.330584 LDB: TIME 21421.2 LOAD: AVG 0.330584 MAX 0.36568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21421.2 LOAD: AVG 0.330584 MAX 0.36568 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21421.2 LOAD: AVG 0.330584 MAX 0.349644 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21421.2 LDB: =============== DONE WITH MIGRATION ================ 21421.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40895500 131.982 203.019 306.224 203.019 -125.985 -172.547 306.224 -172.547 518.035 GPRESSURE: 40895500 270.223 102.316 413.743 236.909 27.3531 -266.988 100.022 -246.465 226.044 PRESSAVG: 40895500 -45.6587 -13.6774 44.6369 -13.6774 62.3265 68.0735 44.6369 68.0735 -2.86388 GPRESSAVG: 40895500 -44.9055 -15.2792 44.5611 -15.8386 61.9046 67.5536 46.0612 67.092 -2.63665 TIMING: 40895500 CPU: 21420.6, 0.00971908/step Wall: 21420.6, 0.00971908/step, 24.5798 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40895500 1922.2914 10332.2312 6904.5620 94.4368 -81698.8407 893.8715 0.0000 0.0000 24423.8074 -37127.6404 310.3809 -61551.4479 -36958.0882 309.2763 174.6775 174.5401 349233.8386 4.6013 4.7875 PRESSURE: 40896000 305.421 167.287 62.6299 167.287 -86.6917 -335.464 62.6299 -335.464 606.436 GPRESSURE: 40896000 493.273 130.754 73.5006 58.1022 -22.6506 -374.831 352.018 -350.267 492.772 PRESSAVG: 40896000 50.2743 -10.0628 0.0121533 -10.0628 -46.7479 14.2725 0.0121533 14.2725 -13.3402 GPRESSAVG: 40896000 50.8217 -9.60532 -0.900518 -10.0697 -46.2881 14.3868 0.820251 15.087 -13.3684 TIMING: 40896000 CPU: 21425.4, 0.00964939/step Wall: 21425.4, 0.00964939/step, 24.4022 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40896000 1929.0316 10397.3569 6822.8140 102.0557 -81618.2016 813.7964 0.0000 0.0000 24447.2940 -37105.8530 310.6794 -61553.1470 -36927.7581 309.2756 275.0553 321.1317 348720.6463 -3.2713 -2.9450 PRESSURE: 40896500 585.03 -7.26679 199.347 -7.26679 558.134 184.74 199.347 184.74 -148.033 GPRESSURE: 40896500 547.595 53.1901 125.724 -117.249 541.035 300.39 160.039 200.439 -34.4258 PRESSAVG: 40896500 61.6204 -26.6887 -20.6532 -26.6887 -33.8667 -0.249945 -20.6532 -0.249945 -3.38657 GPRESSAVG: 40896500 61.2877 -27.6825 -22.3632 -25.8761 -35.5321 -0.123245 -22.2816 0.522122 -2.56174 TIMING: 40896500 CPU: 21430.2, 0.00967242/step Wall: 21430.2, 0.00967242/step, 24.4591 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40896500 1873.6587 10484.8228 6876.1862 107.4557 -81312.7349 560.0508 0.0000 0.0000 24130.5851 -37279.9757 306.6546 -61410.5607 -37105.6578 309.8663 331.7102 351.4014 348597.5595 8.1224 7.7313 LDB: ============= START OF LOAD BALANCING ============== 21436.3 LDB: ============== END OF LOAD BALANCING =============== 21436.3 LDB: =============== DONE WITH MIGRATION ================ 21436.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21436.6 LDB: Largest compute 100 load 0.044434 is 13.5% of average load 0.330112 LDB: Average compute 0.012493 is 3.8% of average load 0.330112 LDB: TIME 21436.7 LOAD: AVG 0.330112 MAX 0.357173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21436.7 LOAD: AVG 0.330112 MAX 0.357173 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21436.7 LOAD: AVG 0.330112 MAX 0.34969 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21436.7 LDB: =============== DONE WITH MIGRATION ================ 21436.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40897000 -39.7454 -291.381 -395.384 -291.381 -29.1773 75.6766 -395.384 75.6766 -397.102 GPRESSURE: 40897000 -94.6474 -134.81 -388 -253.083 -10.4982 67.8731 -174.084 -58.757 -304.235 PRESSAVG: 40897000 10.4356 -6.10385 15.0426 -6.10385 34.4438 40.5467 15.0426 40.5467 27.9208 GPRESSAVG: 40897000 10.4632 -5.12932 13.7755 -5.03144 37.0033 40.4693 15.6707 41.3517 27.5899 TIMING: 40897000 CPU: 21435.1, 0.00960877/step Wall: 21435.1, 0.00960877/step, 24.2968 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40897000 1919.5837 10468.9794 6804.0913 107.0324 -81401.7981 648.4138 0.0000 0.0000 24596.4906 -36857.2068 312.5754 -61453.6974 -36684.2800 310.4169 -155.3415 -136.4603 350208.9181 24.2667 25.0188 PRESSURE: 40897500 -106.032 136.639 -117.559 136.639 -481.558 -68.7117 -117.559 -68.7117 -179.445 GPRESSURE: 40897500 -29.9688 219.904 -120.175 -8.6142 -546.444 -45.8159 -110.23 -56.5483 -136.29 PRESSAVG: 40897500 -43.9821 -14.0001 -13.3223 -14.0001 59.5262 15.0846 -13.3223 15.0846 2.97618 GPRESSAVG: 40897500 -43.9364 -17.5065 -12.2428 -13.0596 59.8633 13.6418 -14.2816 17.788 2.38414 TIMING: 40897500 CPU: 21439.9, 0.00967708/step Wall: 21439.9, 0.00967708/step, 24.4682 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40897500 1875.5306 10430.7617 6847.1389 94.4709 -81177.2331 324.5111 0.0000 0.0000 24436.4839 -37168.3360 310.5420 -61604.8200 -36981.8562 310.9710 -255.6785 -237.5678 351026.0777 6.1734 6.1037 PRESSURE: 40898000 24.2424 -147.523 112.778 -147.523 193.186 196.406 112.778 196.406 132.542 GPRESSURE: 40898000 44.7199 -36.6813 88.3137 -231.331 162.509 186.32 59.515 70.3133 165.45 PRESSAVG: 40898000 3.91828 27.8328 -27.3039 27.8328 -28.0224 37.4758 -27.3039 37.4758 19.8166 GPRESSAVG: 40898000 3.35499 27.3491 -26.5732 28.5894 -28.2044 36.8486 -25.9509 38.2226 21.3302 TIMING: 40898000 CPU: 21444.7, 0.00961589/step Wall: 21444.7, 0.00961589/step, 24.3122 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40898000 1969.8810 10397.5261 6880.8909 100.7325 -81477.6919 676.9748 0.0000 0.0000 24293.1109 -37158.5757 308.7200 -61451.6866 -36991.0277 309.3233 116.6567 124.2263 350552.8497 -1.4292 -1.1731 PRESSURE: 40898500 -637.492 -60.616 295.23 -60.616 -767.593 40.942 295.23 40.942 67.1528 GPRESSURE: 40898500 -549.922 95.8722 324.808 -103.599 -757.47 76.506 187.86 208.876 -9.15676 PRESSAVG: 40898500 -11.5196 -13.8732 10.1354 -13.8732 15.1289 8.92452 10.1354 8.92452 19.5329 GPRESSAVG: 40898500 -9.80068 -11.9623 9.3093 -14.2596 15.3392 10.6722 8.58058 7.57383 18.6336 TIMING: 40898500 CPU: 21449.5, 0.00963787/step Wall: 21449.5, 0.00963787/step, 24.3664 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40898500 1957.0651 10412.0915 6858.8745 97.6749 -81153.8610 323.2434 0.0000 0.0000 24589.8744 -36915.0372 312.4913 -61504.9116 -36737.0323 310.5704 -445.9772 -438.8496 350709.4198 7.7141 8.0574 LDB: ============= START OF LOAD BALANCING ============== 21451.7 LDB: ============== END OF LOAD BALANCING =============== 21451.7 LDB: =============== DONE WITH MIGRATION ================ 21451.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21452.1 LDB: Largest compute 78 load 0.042840 is 13.0% of average load 0.328845 LDB: Average compute 0.012453 is 3.8% of average load 0.328845 LDB: TIME 21452.1 LOAD: AVG 0.328845 MAX 0.350414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21452.1 LOAD: AVG 0.328845 MAX 0.350414 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21452.1 LOAD: AVG 0.328845 MAX 0.34831 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21452.1 LDB: =============== DONE WITH MIGRATION ================ 21452.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40899000 -69.0871 50.0768 373.938 50.0768 -167.008 -36.9212 373.938 -36.9212 22.5292 GPRESSURE: 40899000 72.3932 46.1074 285.232 134.136 -326.808 50.127 231.594 5.47391 71.2139 PRESSAVG: 40899000 29.8034 5.39814 -24.235 5.39814 -57.9885 -25.2609 -24.235 -25.2609 6.51065 GPRESSAVG: 40899000 30.2023 3.99636 -25.7195 6.81004 -55.5652 -25.2876 -24.0416 -23.7989 7.28241 TIMING: 40899000 CPU: 21454.3, 0.00966373/step Wall: 21454.3, 0.00966373/step, 24.4304 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40899000 1881.4681 10500.8765 6800.1316 79.1044 -81196.6690 478.5839 0.0000 0.0000 24536.1749 -36920.3296 311.8089 -61456.5045 -36745.2108 311.3322 -71.1886 -61.0671 350566.9158 -7.2248 -6.0268 PRESSURE: 40899500 210.604 18.3458 -290.553 18.3458 148.141 192.697 -290.553 192.697 246.887 GPRESSURE: 40899500 187.252 57.7275 -287.99 142.03 6.17666 358.154 -270.761 232.549 447.757 PRESSAVG: 40899500 3.5764 -10.4225 -29.9195 -10.4225 -2.53666 57.0437 -29.9195 57.0437 -4.54347 GPRESSAVG: 40899500 3.37283 -10.6362 -28.7618 -8.89647 -3.31121 57.1768 -30.8525 56.4713 -4.46494 TIMING: 40899500 CPU: 21459.2, 0.00969619/step Wall: 21459.2, 0.00969618/step, 24.5111 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40899500 1858.1327 10378.1007 6856.9444 94.3814 -81618.5189 619.5115 0.0000 0.0000 24269.8081 -37541.6402 308.4239 -61811.4482 -37365.1423 309.9477 201.8770 213.7283 348989.0553 -1.1679 -1.4678 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 503.094 236.466 336.008 236.466 -142.722 61.1249 336.008 61.1249 385.869 GPRESSURE: 40900000 394.715 307.033 277.129 392.671 -68.8028 88.7317 285.447 -218.021 455.972 PRESSAVG: 40900000 0.0548377 6.40787 -23.5066 6.40787 -17.0826 -46.6183 -23.5066 -46.6183 -16.8588 GPRESSAVG: 40900000 -0.715811 7.03587 -23.7994 7.67278 -16.1184 -46.4037 -23.9587 -45.9873 -15.8007 TIMING: 40900000 CPU: 21464.1, 0.00974318/step Wall: 21464.1, 0.00974318/step, 24.6286 hours remaining, 3914.511719 MB of memory 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 1880.7859 10400.9091 6836.1035 86.5428 -81611.8356 728.5062 0.0000 0.0000 24308.2768 -37370.7113 308.9127 -61678.9881 -37199.7791 309.2162 248.7471 260.6281 349360.1678 -11.2955 -10.8783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40900000 LDB: ============= START OF LOAD BALANCING ============== 21467.2 LDB: ============== END OF LOAD BALANCING =============== 21467.2 LDB: =============== DONE WITH MIGRATION ================ 21467.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21467.6 LDB: Largest compute 2465 load 0.045224 is 13.7% of average load 0.330540 LDB: Average compute 0.012504 is 3.8% of average load 0.330540 LDB: TIME 21467.6 LOAD: AVG 0.33054 MAX 0.351404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21467.6 LOAD: AVG 0.33054 MAX 0.351404 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21467.6 LOAD: AVG 0.33054 MAX 0.349648 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21467.6 LDB: =============== DONE WITH MIGRATION ================ 21467.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40900500 -256.062 7.79894 -399.816 7.79894 -212.065 -148.538 -399.816 -148.538 175.532 GPRESSURE: 40900500 -158.411 92.869 -350.829 -87.1478 -313.626 5.89104 -344.099 -111.012 197.962 PRESSAVG: 40900500 30.9243 -41.8776 20.6446 -41.8776 -57.4116 19.809 20.6446 19.809 10.0821 GPRESSAVG: 40900500 31.1596 -42.2566 21.4356 -41.7882 -56.9962 20.1139 22.0014 18.9983 8.21422 TIMING: 40900500 CPU: 21468.9, 0.00969636/step Wall: 21468.9, 0.00969636/step, 24.5089 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40900500 1909.7035 10417.7578 6896.8354 82.4257 -81581.2810 526.2229 0.0000 0.0000 24485.6095 -37262.7262 311.1663 -61748.3357 -37075.1394 309.5098 -97.5317 -91.3585 349614.1112 -5.4684 -5.8741 PRESSURE: 40901000 -348.602 -323.388 -245.767 -323.388 -238.876 -11.2868 -245.767 -11.2868 -331.323 GPRESSURE: 40901000 -311.875 -263.556 -205.563 -161.395 -219.937 -5.7667 -268.499 93.0223 -278.161 PRESSAVG: 40901000 48.6241 19.7717 -15.4026 19.7717 -58.6778 6.5033 -15.4026 6.5033 30.3607 GPRESSAVG: 40901000 47.9057 18.3062 -16.5985 20.8327 -57.7681 4.32173 -15.3501 6.47838 29.6717 TIMING: 40901000 CPU: 21473.8, 0.00968167/step Wall: 21473.8, 0.00968167/step, 24.4704 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40901000 1902.4786 10438.1341 6808.3053 89.4330 -81712.3944 717.2539 0.0000 0.0000 24545.2640 -37211.5254 311.9244 -61756.7894 -37041.4683 309.2755 -306.2670 -269.9908 349817.7521 6.7690 6.6031 PRESSURE: 40901500 681.71 63.7457 97.2071 63.7457 905.569 -19.847 97.2071 -19.847 187.433 GPRESSURE: 40901500 723.086 52.5481 100.639 93.8157 912.43 -35.2607 99.7382 -33.6664 187.08 PRESSAVG: 40901500 11.5882 -14.0542 -28.9642 -14.0542 47.4932 1.2954 -28.9642 1.2954 -6.17355 GPRESSAVG: 40901500 10.6336 -12.3738 -26.8993 -11.9842 47.731 1.2519 -29.2457 1.09411 -4.41128 TIMING: 40901500 CPU: 21478.6, 0.00975745/step Wall: 21478.6, 0.00975745/step, 24.6606 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40901500 1887.2668 10564.3858 6844.2770 99.6634 -81444.8632 675.5241 0.0000 0.0000 24523.3724 -36850.3736 311.6462 -61373.7460 -36674.3646 310.7379 591.5707 607.5320 348667.3720 17.6359 17.9844 LDB: ============= START OF LOAD BALANCING ============== 21482.8 LDB: ============== END OF LOAD BALANCING =============== 21482.8 LDB: =============== DONE WITH MIGRATION ================ 21482.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21483.2 LDB: Largest compute 2465 load 0.044268 is 13.4% of average load 0.330345 LDB: Average compute 0.012486 is 3.8% of average load 0.330345 LDB: TIME 21483.2 LOAD: AVG 0.330345 MAX 0.358815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21483.2 LOAD: AVG 0.330345 MAX 0.358815 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21483.2 LOAD: AVG 0.330345 MAX 0.349678 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21483.2 LDB: =============== DONE WITH MIGRATION ================ 21483.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40902000 181.894 283.475 349.077 283.475 -418.765 52.6671 349.077 52.6671 -279.587 GPRESSURE: 40902000 62.8136 318.784 392.239 288.968 -257.201 -102.493 185.015 183.673 -227.852 PRESSAVG: 40902000 53.2821 -14.4771 -15.4945 -14.4771 -23.2377 14.0625 -15.4945 14.0625 10.9151 GPRESSAVG: 40902000 53.6398 -16.0306 -14.0587 -13.0792 -21.9406 14.3136 -16.0145 14.4307 8.79366 TIMING: 40902000 CPU: 21483.5, 0.00980774/step Wall: 21483.5, 0.00980774/step, 24.7863 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40902000 1896.9643 10415.0086 6854.4090 103.3436 -81159.6163 467.9764 0.0000 0.0000 24408.3913 -37013.5231 310.1850 -61421.9144 -36837.5489 311.5315 -172.1527 -140.7467 349020.8990 13.6532 13.4976 PRESSURE: 40902500 149.276 -141.452 -208.574 -141.452 -202.998 -43.083 -208.574 -43.083 -648.182 GPRESSURE: 40902500 -73.3595 38.9929 -209.666 -353.439 -210.354 65.8653 -159.849 -76.9958 -330.788 PRESSAVG: 40902500 29.2745 -56.7163 -5.62933 -56.7163 -26.5634 0.704218 -5.62933 0.704218 -22.2696 GPRESSAVG: 40902500 30.739 -57.9067 -5.08405 -54.289 -27.6869 2.25408 -7.8494 -0.260731 -21.1716 TIMING: 40902500 CPU: 21488.4, 0.00965585/step Wall: 21488.4, 0.00965585/step, 24.4011 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40902500 1894.5262 10409.6706 6880.5887 86.4512 -81257.0480 583.7873 0.0000 0.0000 24226.8729 -37175.1511 307.8783 -61402.0240 -37008.0741 310.4372 -233.9681 -204.8339 351397.0062 -6.5195 -6.0398 PRESSURE: 40903000 391.284 -41.814 -223.45 -41.814 -326.526 -77.2894 -223.45 -77.2894 -154.792 GPRESSURE: 40903000 405.788 70.5609 -214.553 85.4933 -237.033 11.7423 -406.79 100.36 -191.316 PRESSAVG: 40903000 0.563738 30.5866 11.8948 30.5866 -49.6938 32.7735 11.8948 32.7735 15.3002 GPRESSAVG: 40903000 0.0990104 31.1686 11.1936 29.2091 -51.0596 32.194 10.3324 34.0257 15.5654 TIMING: 40903000 CPU: 21493.2, 0.00975675/step Wall: 21493.2, 0.00975675/step, 24.6548 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40903000 1881.0840 10405.3788 6862.9919 77.5017 -81414.7745 520.1591 0.0000 0.0000 24480.8754 -37186.7836 311.1062 -61667.6590 -37008.3634 309.6112 -30.0115 -7.5205 350874.2468 -11.2766 -11.7984 LDB: ============= START OF LOAD BALANCING ============== 21498.3 LDB: ============== END OF LOAD BALANCING =============== 21498.3 LDB: =============== DONE WITH MIGRATION ================ 21498.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21498.7 LDB: Largest compute 100 load 0.043814 is 13.2% of average load 0.330916 LDB: Average compute 0.012485 is 3.8% of average load 0.330916 LDB: TIME 21498.7 LOAD: AVG 0.330916 MAX 0.358063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21498.7 LOAD: AVG 0.330916 MAX 0.358063 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21498.7 LOAD: AVG 0.330916 MAX 0.350557 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21498.7 LDB: =============== DONE WITH MIGRATION ================ 21498.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40903500 -522.11 1.99943 182.51 1.99943 222.877 149.287 182.51 149.287 -26.717 GPRESSURE: 40903500 -319.4 -91.628 154.254 -110.167 209.218 19.7673 159.282 174.869 -135.274 PRESSAVG: 40903500 9.89745 -21.036 -60.2158 -21.036 -31.6655 44.3816 -60.2158 44.3816 24.4946 GPRESSAVG: 40903500 10.8508 -21.2247 -60.5679 -22.5738 -29.8486 45.1814 -58.6497 45.8691 23.0758 TIMING: 40903500 CPU: 21498.1, 0.00964954/step Wall: 21498.1, 0.00964954/step, 24.3825 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40903500 1960.3638 10542.4213 6868.4397 83.9409 -81459.2016 621.9750 0.0000 0.0000 24342.8253 -37039.2356 309.3518 -61382.0609 -36857.8723 310.5170 -108.6497 -81.8187 349654.2404 0.9089 1.3593 PRESSURE: 40904000 552.996 82.8951 -101.932 82.8951 -56.6108 -85.9206 -101.932 -85.9206 583.446 GPRESSURE: 40904000 569.622 60.5894 -172.588 73.0853 -59.3462 -39.1036 -111.686 -110.11 592.521 PRESSAVG: 40904000 -48.9074 16.341 -9.87102 16.341 -35.9268 -36.6309 -9.87102 -36.6309 -18.9864 GPRESSAVG: 40904000 -50.375 16.1024 -10.7696 16.3928 -35.2661 -37.1217 -12.2885 -36.8951 -17.0415 TIMING: 40904000 CPU: 21502.9, 0.00960004/step Wall: 21502.9, 0.00960005/step, 24.2561 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40904000 1899.5339 10440.1610 6961.9388 85.6741 -81945.4542 967.3824 0.0000 0.0000 24530.4312 -37060.3328 311.7359 -61590.7639 -36888.0016 310.2311 359.9439 367.5991 349210.8798 -34.6069 -34.2275 PRESSURE: 40904500 319.777 -28.2334 318.867 -28.2334 233.871 26.1493 318.867 26.1493 -25.5212 GPRESSURE: 40904500 193.621 -27.5309 188.904 97.2632 319.208 -54.3425 229.884 171.182 113.033 PRESSAVG: 40904500 24.2723 -49.7435 48.9363 -49.7435 -3.42632 -72.1472 48.9363 -72.1472 -27.1243 GPRESSAVG: 40904500 24.2378 -48.5831 48.3938 -49.2719 -1.9951 -71.3651 49.7788 -71.8263 -27.7371 TIMING: 40904500 CPU: 21507.7, 0.00956342/step Wall: 21507.7, 0.00956342/step, 24.1623 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40904500 1929.4450 10436.6680 6934.1389 94.7900 -82070.0127 988.9124 0.0000 0.0000 24124.2073 -37561.8512 306.5736 -61686.0585 -37376.9865 310.4614 176.0420 208.6207 349622.1972 -2.0928 -1.8315 LDB: ============= START OF LOAD BALANCING ============== 21513.7 LDB: ============== END OF LOAD BALANCING =============== 21513.7 LDB: =============== DONE WITH MIGRATION ================ 21513.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21514.1 LDB: Largest compute 78 load 0.044963 is 13.6% of average load 0.331380 LDB: Average compute 0.012498 is 3.8% of average load 0.331380 LDB: TIME 21514.1 LOAD: AVG 0.33138 MAX 0.352387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21514.1 LOAD: AVG 0.33138 MAX 0.352387 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21514.1 LOAD: AVG 0.33138 MAX 0.349444 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21514.1 LDB: =============== DONE WITH MIGRATION ================ 21514.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40905000 -365.997 106.685 -72.3253 106.685 379.755 276.59 -72.3253 276.59 -344.544 GPRESSURE: 40905000 -190.055 165.711 -141.99 197.88 305.177 270.91 -48.5105 154.958 -356.852 PRESSAVG: 40905000 1.17157 -33.4932 -11.4437 -33.4932 -10.7698 -7.99293 -11.4437 -7.99293 28.6436 GPRESSAVG: 40905000 1.48775 -31.2146 -10.6932 -32.1816 -10.7999 -7.06982 -11.9311 -8.02452 27.58 TIMING: 40905000 CPU: 21512.5, 0.00961908/step Wall: 21512.5, 0.00961908/step, 24.3015 hours remaining, 3914.511719 MB of memory 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 1947.8965 10468.5863 6835.4921 103.9774 -81667.8725 545.1434 0.0000 0.0000 24335.9158 -37430.8610 309.2640 -61766.7768 -37251.8139 309.1771 -110.2619 -80.5767 349084.1779 6.3485 6.0893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40905000 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: 40905500 478.786 -14.7574 -96.4243 -14.7574 -446.706 -191.471 -96.4243 -191.471 -16.5158 GPRESSURE: 40905500 486.998 106.415 -32.4364 -137.748 -352.021 -42.6975 67.3861 -8.42704 -91.8992 PRESSAVG: 40905500 31.014 -35.4547 8.67199 -35.4547 29.8894 -7.66623 8.67199 -7.66623 -26.5289 GPRESSAVG: 40905500 30.3727 -35.8536 9.33588 -35.7625 30.6021 -9.4056 9.20643 -6.61369 -26.7625 TIMING: 40905500 CPU: 21517.6, 0.0101912/step Wall: 21517.6, 0.0101912/step, 25.7454 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40905500 1866.5826 10273.9166 6855.6644 92.0374 -80970.3904 637.9353 0.0000 0.0000 24268.6752 -36975.5788 308.4095 -61244.2540 -36791.8630 309.7928 5.1882 14.3592 351740.8391 11.4582 11.4041 PRESSURE: 40906000 -36.7394 140.459 -360.594 140.459 -38.6919 172.572 -360.594 172.572 -463.887 GPRESSURE: 40906000 -75.9349 9.85312 -375.443 55.52 59.2756 157.079 -320.262 220.562 -453.456 PRESSAVG: 40906000 70.9011 24.8448 47.6633 24.8448 -34.1505 -3.51999 47.6633 -3.51999 -8.84183 GPRESSAVG: 40906000 71.1294 24.4998 47.8323 23.7618 -35.2794 -2.92457 46.4065 -4.04213 -10.073 TIMING: 40906000 CPU: 21522.4, 0.00978181/step Wall: 21522.4, 0.00978181/step, 24.7099 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40906000 1933.7542 10415.9650 6900.7687 84.5974 -81240.5876 399.2380 0.0000 0.0000 24515.1275 -36991.1368 311.5414 -61506.2644 -36809.5124 310.9166 -179.7728 -156.7050 349236.7081 9.3029 8.5924 PRESSURE: 40906500 -143.267 -90.7343 119.5 -90.7343 69.1072 -28.6285 119.5 -28.6285 -46.1062 GPRESSURE: 40906500 -158.444 69.0353 32.6918 48.6997 262.653 13.5473 31.3405 -159.567 -123.121 PRESSAVG: 40906500 83.7146 -10.6781 40.3676 -10.6781 -61.1261 -31.2841 40.3676 -31.2841 2.89347 GPRESSAVG: 40906500 83.7751 -10.2701 37.8936 -9.38174 -61.6491 -29.9381 41.0651 -32.3705 2.56488 TIMING: 40906500 CPU: 21527.3, 0.00969299/step Wall: 21527.3, 0.00969299/step, 24.4842 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40906500 1870.1527 10444.7295 6830.4911 94.5979 -81078.1930 477.3400 0.0000 0.0000 24542.8643 -36818.0175 311.8939 -61360.8817 -36635.1636 310.6428 -40.0886 -6.3043 351357.6346 8.4940 8.2303 LDB: ============= START OF LOAD BALANCING ============== 21529.5 LDB: ============== END OF LOAD BALANCING =============== 21529.5 LDB: =============== DONE WITH MIGRATION ================ 21529.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21529.9 LDB: Largest compute 77 load 0.044171 is 13.4% of average load 0.329710 LDB: Average compute 0.012470 is 3.8% of average load 0.329710 LDB: TIME 21529.9 LOAD: AVG 0.32971 MAX 0.351196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21529.9 LOAD: AVG 0.32971 MAX 0.351196 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21529.9 LOAD: AVG 0.32971 MAX 0.348789 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21529.9 LDB: =============== DONE WITH MIGRATION ================ 21529.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40907000 -652.315 175.59 181.438 175.59 -273.622 -410.819 181.438 -410.819 -224.418 GPRESSURE: 40907000 -616.028 218.81 158.373 257.758 -290.217 -449.077 101.177 -333.697 -244.446 PRESSAVG: 40907000 50.4028 13.8754 48.2268 13.8754 -10.2009 -54.8916 48.2268 -54.8916 -15.1832 GPRESSAVG: 40907000 50.8898 14.109 50.1256 12.3606 -9.54036 -55.2636 49.6179 -55.4513 -15.0574 TIMING: 40907000 CPU: 21532.2, 0.00971427/step Wall: 21532.2, 0.00971427/step, 24.5366 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40907000 1881.1239 10500.3671 6896.9429 78.5935 -81341.6694 494.7772 0.0000 0.0000 24454.3020 -37035.5629 310.7685 -61489.8648 -36847.4623 310.9822 -383.4520 -383.5638 350130.9236 8.3396 8.7640 PRESSURE: 40907500 332.642 -158.732 282.935 -158.732 517.373 62.0584 282.935 62.0584 -140.236 GPRESSURE: 40907500 315.399 -184.115 214.785 -149.195 466.189 57.4971 264.523 61.6529 -82.5601 PRESSAVG: 40907500 49.647 13.6935 32.0142 13.6935 -5.77484 -63.6907 32.0142 -63.6907 23.9889 GPRESSAVG: 40907500 49.2503 12.3867 33.6286 13.9403 -5.39883 -64.8661 30.5978 -65.5296 24.3669 TIMING: 40907500 CPU: 21537, 0.00972285/step Wall: 21537, 0.00972286/step, 24.557 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40907500 1902.6759 10360.1946 6916.4242 91.5203 -81342.8370 585.6603 0.0000 0.0000 24316.5602 -37169.8015 309.0180 -61486.3616 -36991.0897 309.3012 236.5930 233.0094 350598.7313 22.6203 22.7395 PRESSURE: 40908000 758.737 49.2295 5.99196 49.2295 488.467 -21.5412 5.99196 -21.5412 56.3254 GPRESSURE: 40908000 710.829 39.9247 -85.1915 202.928 372.378 -32.4727 17.5863 -92.7024 210.052 PRESSAVG: 40908000 69.1604 1.23965 30.0509 1.23965 -67.3132 30.3249 30.0509 30.3249 0.324928 GPRESSAVG: 40908000 68.6604 0.879062 28.2374 2.6682 -66.8393 29.647 30.8092 31.0254 1.10615 TIMING: 40908000 CPU: 21541.9, 0.00967826/step Wall: 21541.9, 0.00967826/step, 24.443 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40908000 1883.9764 10546.0560 6806.9192 100.1157 -81699.6890 713.9658 0.0000 0.0000 24279.4841 -37369.1718 308.5468 -61648.6559 -37194.0220 309.5512 434.5099 431.0865 350016.7814 0.7240 0.9757 LDB: ============= START OF LOAD BALANCING ============== 21545 LDB: ============== END OF LOAD BALANCING =============== 21545 LDB: =============== DONE WITH MIGRATION ================ 21545 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21545.4 LDB: Largest compute 2465 load 0.042796 is 12.9% of average load 0.331763 LDB: Average compute 0.012468 is 3.8% of average load 0.331763 LDB: TIME 21545.4 LOAD: AVG 0.331763 MAX 0.362256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21545.4 LOAD: AVG 0.331763 MAX 0.362256 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21545.4 LOAD: AVG 0.331763 MAX 0.351348 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21545.4 LDB: =============== DONE WITH MIGRATION ================ 21545.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40908500 197.122 116.781 -156.419 116.781 -249.124 -266.946 -156.419 -266.946 -249.052 GPRESSURE: 40908500 131.68 42.4347 -305.685 209.171 -28.8403 -327.716 -179.81 -111.989 -258.597 PRESSAVG: 40908500 -3.66573 -50.0265 53.1906 -50.0265 -11.0071 15.2654 53.1906 15.2654 9.12468 GPRESSAVG: 40908500 -3.74798 -49.5829 52.3733 -50.5332 -10.9268 13.2605 53.2222 15.6417 7.8721 TIMING: 40908500 CPU: 21546.7, 0.00970786/step Wall: 21546.7, 0.00970787/step, 24.5164 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40908500 1819.5638 10359.0537 6962.7356 81.5956 -81140.2375 435.6578 0.0000 0.0000 24378.7394 -37102.8915 309.8082 -61481.6309 -36923.8302 309.3042 -100.3511 -51.9189 349526.0100 -1.8494 -2.2676 PRESSURE: 40909000 39.1405 24.2793 -117.533 24.2793 199.505 71.4646 -117.533 71.4646 -433.398 GPRESSURE: 40909000 -40.7259 202.849 -76.2728 -197.923 240.414 224.188 -58.9717 70.715 -307.279 PRESSAVG: 40909000 10.4958 48.2707 8.60892 48.2707 -69.1258 1.95489 8.60892 1.95489 -15.2923 GPRESSAVG: 40909000 10.203 47.5571 7.86423 47.2218 -69.5785 1.64172 8.4665 2.53996 -14.4497 TIMING: 40909000 CPU: 21551.6, 0.00969124/step Wall: 21551.6, 0.00969124/step, 24.4731 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40909000 1889.4387 10340.5680 6880.1244 86.4497 -81266.3492 692.1737 0.0000 0.0000 24310.7119 -37066.8828 308.9437 -61377.5947 -36898.4557 309.5596 -64.9175 -35.8636 351568.6820 -24.6408 -24.6084 PRESSURE: 40909500 -1202.08 147.618 133.131 147.618 -182.764 171.857 133.131 171.857 53.2609 GPRESSURE: 40909500 -1064.99 13.1742 -15.2193 76.5361 -213.401 95.7516 42.3245 114.705 17.5922 PRESSAVG: 40909500 -30.3061 9.96141 5.77086 9.96141 -19.0572 13.2208 5.77086 13.2208 7.77895 GPRESSAVG: 40909500 -29.7748 10.8984 5.04399 10.5768 -18.9352 12.9998 6.0608 11.545 7.66558 TIMING: 40909500 CPU: 21556.4, 0.00967466/step Wall: 21556.4, 0.00967466/step, 24.4299 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40909500 1960.1994 10537.8076 6885.2496 82.5124 -81545.0030 708.6337 0.0000 0.0000 24263.4267 -37107.1737 308.3428 -61370.6004 -36944.6097 310.8596 -443.8596 -420.2656 350838.0653 -13.8615 -13.6815 LDB: ============= START OF LOAD BALANCING ============== 21560.5 LDB: ============== END OF LOAD BALANCING =============== 21560.5 LDB: =============== DONE WITH MIGRATION ================ 21560.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21560.9 LDB: Largest compute 2577 load 0.044367 is 13.4% of average load 0.330558 LDB: Average compute 0.012460 is 3.8% of average load 0.330558 LDB: TIME 21560.9 LOAD: AVG 0.330558 MAX 0.361496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21560.9 LOAD: AVG 0.330558 MAX 0.361496 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21560.9 LOAD: AVG 0.330558 MAX 0.349195 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21560.9 LDB: =============== DONE WITH MIGRATION ================ 21560.9 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 -98.7628 175.313 -131.734 175.313 -94.1263 68.134 -131.734 68.134 248.761 GPRESSURE: 40910000 -4.21605 12.5395 51.0367 144.507 -155.577 56.4163 54.1598 -35.8593 285.933 PRESSAVG: 40910000 84.4086 -36.2724 73.356 -36.2724 4.35787 17.5058 73.356 17.5058 14.6223 GPRESSAVG: 40910000 85.1925 -38.7286 74.1161 -35.3181 3.58169 18.6827 74.0277 18.8793 14.1286 TIMING: 40910000 CPU: 21561.3, 0.00973031/step Wall: 21561.3, 0.00973031/step, 24.569 hours remaining, 3914.511719 MB of memory 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 1895.1157 10447.6497 6885.6295 92.4589 -81436.2805 526.3750 0.0000 0.0000 24430.5779 -37158.4739 310.4670 -61589.0518 -36981.9150 309.5083 18.6239 42.0469 350411.7561 34.4629 34.3009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40910000 PRESSURE: 40910500 -377.024 -53.8547 84.7593 -53.8547 -30.9926 -13.653 84.7593 -13.653 225.348 GPRESSURE: 40910500 -275.964 78.0481 268.864 4.19033 -20.4917 -21.3493 -20.4969 -96.8835 172.147 PRESSAVG: 40910500 -14.4087 -10.3828 10.3814 -10.3828 -17.7872 -18.732 10.3814 -18.732 -17.4856 GPRESSAVG: 40910500 -12.7813 -11.6329 9.77316 -9.51562 -19.0611 -20.256 11.4188 -20.2013 -15.8347 TIMING: 40910500 CPU: 21566.1, 0.00973311/step Wall: 21566.1, 0.00973311/step, 24.5747 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40910500 1870.6356 10420.4972 6886.2706 87.1855 -81331.5379 678.9645 0.0000 0.0000 24524.6629 -36863.3218 311.6626 -61387.9847 -36684.5077 309.9760 -60.8895 -41.4362 352307.3206 -16.5605 -15.8924 PRESSURE: 40911000 -212.756 -14.2422 169.999 -14.2422 -23.3663 167.083 169.999 167.083 230.522 GPRESSURE: 40911000 -219.595 -85.0736 -35.565 -5.45686 2.84415 165.906 101.877 36.4567 319.338 PRESSAVG: 40911000 -21.942 28.5037 51.0132 28.5037 13.8343 26.0238 51.0132 26.0238 -13.5968 GPRESSAVG: 40911000 -25.1591 27.4634 52.2762 27.2069 14.5725 25.5345 49.7695 28.0248 -13.1228 TIMING: 40911000 CPU: 21570.9, 0.0095827/step Wall: 21570.9, 0.00958269/step, 24.1936 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40911000 1903.1164 10484.2976 6897.4429 81.5739 -81297.7865 504.8595 0.0000 0.0000 24643.2214 -36783.2746 313.1693 -61426.4960 -36599.5226 311.1695 -1.8667 34.1958 351244.1002 -7.2349 -7.9031 LDB: ============= START OF LOAD BALANCING ============== 21576 LDB: ============== END OF LOAD BALANCING =============== 21576 LDB: =============== DONE WITH MIGRATION ================ 21576 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21576.4 LDB: Largest compute 2465 load 0.043959 is 13.3% of average load 0.329443 LDB: Average compute 0.012456 is 3.8% of average load 0.329443 LDB: TIME 21576.4 LOAD: AVG 0.329443 MAX 0.354786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21576.4 LOAD: AVG 0.329443 MAX 0.354786 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21576.4 LOAD: AVG 0.329443 MAX 0.348193 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21576.4 LDB: =============== DONE WITH MIGRATION ================ 21576.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40911500 111.84 -218.183 19.5945 -218.183 -53.4687 -301.803 19.5945 -301.803 -362.504 GPRESSURE: 40911500 174.782 -257.064 -18.9777 -264.356 -98.1931 -456.099 78.8343 1.33623 -336.004 PRESSAVG: 40911500 -21.8475 -86.301 -0.678672 -86.301 45.7661 -8.70554 -0.678672 -8.70554 30.8486 GPRESSAVG: 40911500 -21.2722 -87.1008 -1.3588 -85.1955 44.8898 -8.95704 0.445704 -8.33642 31.0591 TIMING: 40911500 CPU: 21575.7, 0.0096405/step Wall: 21575.7, 0.0096405/step, 24.3383 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40911500 1901.6658 10521.7367 6835.0335 94.6736 -81418.6198 613.8615 0.0000 0.0000 24411.5435 -37040.1052 310.2251 -61451.6486 -36856.7456 310.7855 -101.3776 -86.4719 351052.9384 18.2558 18.2256 PRESSURE: 40912000 394.696 -77.9949 -17.8171 -77.9949 -226.829 408.008 -17.8171 408.008 295.344 GPRESSURE: 40912000 391.179 -4.50822 101.09 8.55622 -261.11 460.46 89.4026 397.663 387.772 PRESSAVG: 40912000 3.65175 -40.0085 40.0311 -40.0085 -35.5969 -16.9701 40.0311 -16.9701 -7.72929 GPRESSAVG: 40912000 3.45871 -39.7228 40.9636 -37.6386 -36.9618 -17.0104 37.9024 -16.5533 -6.70291 TIMING: 40912000 CPU: 21580.5, 0.00959438/step Wall: 21580.5, 0.00959439/step, 24.2205 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40912000 1907.3081 10389.8237 6879.6082 83.8472 -81341.9851 654.9604 0.0000 0.0000 24293.7896 -37132.6479 308.7286 -61426.4375 -36951.7250 310.0612 154.4038 172.6138 350782.4191 -13.2248 -13.4020 PRESSURE: 40912500 -117.925 369.566 -20.9056 369.566 -935.948 218.21 -20.9056 218.21 -358.222 GPRESSURE: 40912500 -76.0726 237.068 -42.8048 97.5955 -887.313 25.5906 59.6236 371.323 -372.251 PRESSAVG: 40912500 23.79 -14.0891 41.4744 -14.0891 -13.8633 -2.61314 41.4744 -2.61314 11.5038 GPRESSAVG: 40912500 24.546 -13.5403 41.4238 -17.206 -16.1816 -2.64225 41.9744 -1.88568 10.6279 TIMING: 40912500 CPU: 21585.3, 0.00962804/step Wall: 21585.3, 0.00962804/step, 24.3041 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40912500 1928.4013 10347.9056 6921.9513 93.7374 -81461.3262 566.0859 0.0000 0.0000 24549.5695 -37053.6753 311.9791 -61603.2447 -36872.9941 311.0511 -470.6982 -445.2123 351564.1496 7.1435 6.3308 LDB: ============= START OF LOAD BALANCING ============== 21591.4 LDB: ============== END OF LOAD BALANCING =============== 21591.4 LDB: =============== DONE WITH MIGRATION ================ 21591.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21591.7 LDB: Largest compute 77 load 0.042272 is 12.9% of average load 0.328635 LDB: Average compute 0.012395 is 3.8% of average load 0.328635 LDB: TIME 21591.7 LOAD: AVG 0.328635 MAX 0.355129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21591.7 LOAD: AVG 0.328635 MAX 0.355129 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21591.7 LOAD: AVG 0.328635 MAX 0.346976 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21591.8 LDB: =============== DONE WITH MIGRATION ================ 21591.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40913000 139.457 346.742 -166.141 346.742 -88.9824 36.3729 -166.141 36.3729 518.42 GPRESSURE: 40913000 200.548 344.619 -28.0932 128.08 -34.4386 12.2769 -170.128 4.38325 454.328 PRESSAVG: 40913000 21.5622 8.14543 -4.50728 8.14543 -33.7166 -2.68226 -4.50728 -2.68226 16.8442 GPRESSAVG: 40913000 22.1554 9.48508 -2.70809 8.04041 -32.0914 -1.3633 -4.38784 -3.92243 16.1542 TIMING: 40913000 CPU: 21590.1, 0.00959266/step Wall: 21590.1, 0.00959266/step, 24.2135 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40913000 1923.8078 10493.6189 6847.2816 89.5954 -81506.0094 863.8473 0.0000 0.0000 24369.0001 -36918.8582 309.6844 -61287.8583 -36744.6657 310.9322 189.6316 206.8125 350865.7504 1.5633 2.0728 PRESSURE: 40913500 -191.536 -115.595 -182.611 -115.595 285.655 243.028 -182.611 243.028 -73.2419 GPRESSURE: 40913500 -23.5566 -197.883 -230.279 29.8985 285.553 155.537 -99.5439 208.91 -152.447 PRESSAVG: 40913500 33.5229 -0.369872 30.5186 -0.369872 -10.6707 -25.53 30.5186 -25.53 4.48542 GPRESSAVG: 40913500 33.2925 -0.401829 28.3416 0.25821 -13.2082 -27.2535 28.6808 -22.657 4.7445 TIMING: 40913500 CPU: 21595, 0.00963881/step Wall: 21595, 0.00963881/step, 24.3286 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40913500 1940.8513 10371.5844 6850.0084 94.3516 -81265.0031 630.9194 0.0000 0.0000 24515.2731 -36862.0149 311.5433 -61377.2879 -36678.6954 310.1770 6.9593 36.5164 350927.6787 9.1125 8.2763 PRESSURE: 40914000 163.237 -7.16083 -90.0932 -7.16083 337.658 217.7 -90.0932 217.7 344.613 GPRESSURE: 40914000 133.799 165.785 79.4929 17.8229 352.987 207.183 -43.5221 281.172 398.326 PRESSAVG: 40914000 -18.4385 17.2834 25.5909 17.2834 13.5428 -15.1172 25.5909 -15.1172 -11.5836 GPRESSAVG: 40914000 -20.5031 17.4412 27.6197 16.3861 12.8856 -14.9381 26.1813 -15.0543 -10.1185 TIMING: 40914000 CPU: 21599.8, 0.00967783/step Wall: 21599.8, 0.00967783/step, 24.4258 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40914000 1896.9843 10507.8881 6909.4920 90.6650 -81271.6179 743.2125 0.0000 0.0000 24384.3652 -36739.0108 309.8797 -61123.3760 -36561.1322 311.4095 281.8359 295.0371 351682.1421 -5.4931 -5.9120 PRESSURE: 40914500 132.81 -118.119 -254.028 -118.119 370.263 -91.5019 -254.028 -91.5019 582.28 GPRESSURE: 40914500 90.5507 -24.8344 -204.698 -66.8399 459.454 141.789 -84.1692 -133.79 624.276 PRESSAVG: 40914500 14.1677 100.883 4.32205 100.883 2.97896 -17.7832 4.32205 -17.7832 17.6029 GPRESSAVG: 40914500 12.6915 100.139 3.60955 101.979 4.02964 -17.3247 4.40285 -18.5617 17.124 TIMING: 40914500 CPU: 21604.7, 0.00970576/step Wall: 21604.7, 0.00970576/step, 24.4949 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40914500 1938.5587 10363.1237 6800.9863 90.5749 -81292.0836 733.9096 0.0000 0.0000 24411.8716 -36953.0587 310.2292 -61364.9303 -36767.6791 310.8170 361.7843 391.4269 350418.4498 11.5832 11.2817 LDB: ============= START OF LOAD BALANCING ============== 21606.8 LDB: ============== END OF LOAD BALANCING =============== 21606.8 LDB: =============== DONE WITH MIGRATION ================ 21606.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21607.2 LDB: Largest compute 2465 load 0.044361 is 13.5% of average load 0.329228 LDB: Average compute 0.012474 is 3.8% of average load 0.329228 LDB: TIME 21607.2 LOAD: AVG 0.329228 MAX 0.360996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21607.2 LOAD: AVG 0.329228 MAX 0.360996 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21607.2 LOAD: AVG 0.329228 MAX 0.348772 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21607.2 LDB: =============== DONE WITH MIGRATION ================ 21607.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40915000 -48.6033 -200.236 -186.685 -200.236 -342.088 103.295 -186.685 103.295 567.758 GPRESSURE: 40915000 73.9246 -267.125 -371.036 -84.8823 -408.392 162.105 -146.854 86.7449 519.147 PRESSAVG: 40915000 -4.67363 25.2378 34.5734 25.2378 -19.5637 10.6157 34.5734 10.6157 8.3372 GPRESSAVG: 40915000 -4.46209 26.996 34.8664 24.687 -20.1729 10.5003 33.2324 9.09891 8.26746 TIMING: 40915000 CPU: 21609.5, 0.00962945/step Wall: 21609.5, 0.00962945/step, 24.301 hours remaining, 3914.511719 MB of memory 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 1960.3931 10504.9311 6860.7968 91.4697 -81491.6602 695.9046 0.0000 0.0000 24470.1124 -36908.0525 310.9694 -61378.1649 -36736.5094 310.4646 59.0223 61.5600 350603.0588 -5.3001 -5.4558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40915000 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: 40915500 30.1121 196.327 56.5226 196.327 -110.655 -145.092 56.5226 -145.092 76.7264 GPRESSURE: 40915500 44.0045 -4.98351 176.75 190.68 -130.573 25.2655 -7.88127 -209.32 139.598 PRESSAVG: 40915500 17.8351 -39.6511 30.2473 -39.6511 -32.9275 -11.4633 30.2473 -11.4633 22.318 GPRESSAVG: 40915500 17.2562 -39.3677 28.0383 -41.4225 -32.1722 -9.69847 29.9 -11.9413 21.304 TIMING: 40915500 CPU: 21614.3, 0.00964615/step Wall: 21614.3, 0.00964615/step, 24.3418 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40915500 1865.0031 10526.0400 6861.5755 87.7974 -81674.1837 928.0241 0.0000 0.0000 24411.5617 -36994.1818 310.2253 -61405.7435 -36814.5747 310.5419 -1.2721 17.6765 351599.1760 2.4085 2.1293 PRESSURE: 40916000 724.678 428.198 -24.1106 428.198 -147.708 258.125 -24.1106 258.125 220.954 GPRESSURE: 40916000 616.71 351.23 -51.3474 266.825 -53.116 203.878 -73.7168 452.07 301.908 PRESSAVG: 40916000 57.2181 -32.0812 -22.9268 -32.0812 -56.1552 -5.61147 -22.9268 -5.61147 9.50684 GPRESSAVG: 40916000 57.3822 -30.5874 -22.3189 -34.0097 -55.7332 -5.33725 -21.1085 -8.64808 9.05719 TIMING: 40916000 CPU: 21619.1, 0.00955897/step Wall: 21619.1, 0.00955897/step, 24.1205 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40916000 1901.3011 10438.8585 6856.7992 91.4158 -81488.2675 853.7852 0.0000 0.0000 24384.0620 -36962.0456 309.8758 -61346.1077 -36783.5465 310.3670 265.9746 288.5008 351152.6011 3.5232 3.5687 LDB: ============= START OF LOAD BALANCING ============== 21622.2 LDB: ============== END OF LOAD BALANCING =============== 21622.2 LDB: =============== DONE WITH MIGRATION ================ 21622.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21622.6 LDB: Largest compute 109 load 0.045543 is 13.8% of average load 0.329587 LDB: Average compute 0.012443 is 3.8% of average load 0.329587 LDB: TIME 21622.6 LOAD: AVG 0.329587 MAX 0.352129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21622.6 LOAD: AVG 0.329587 MAX 0.352129 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21622.6 LOAD: AVG 0.329587 MAX 0.348932 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21622.6 LDB: =============== DONE WITH MIGRATION ================ 21622.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40916500 118.002 -46.9268 -39.0726 -46.9268 301.479 52.7704 -39.0726 52.7704 375.462 GPRESSURE: 40916500 283.562 -71.3839 -206.179 25.3467 303.325 -53.1712 102.325 63.9643 291.994 PRESSAVG: 40916500 -15.5644 -13.1435 12.9123 -13.1435 -47.405 -48.6468 12.9123 -48.6468 38.7097 GPRESSAVG: 40916500 -13.7401 -14.1232 14.0103 -10.4005 -46.3906 -48.0023 11.4472 -49.3557 38.2394 TIMING: 40916500 CPU: 21623.9, 0.00961005/step Wall: 21623.9, 0.00961005/step, 24.248 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40916500 1832.2011 10424.2043 6873.7311 91.9555 -81971.5481 977.3232 0.0000 0.0000 24434.2343 -37337.8987 310.5134 -61772.1330 -37144.1456 309.8588 264.9811 292.9606 350930.1521 -8.0866 -7.2971 PRESSURE: 40917000 160.669 10.9378 -228.125 10.9378 -462.904 29.3047 -228.125 29.3047 598.129 GPRESSURE: 40917000 91.0802 -61.6485 -128.493 -134.818 -331.513 74.0766 -159.578 -98.7146 619.948 PRESSAVG: 40917000 -32.2048 24.1317 -7.77001 24.1317 9.36743 8.70082 -7.77001 8.70082 -5.53195 GPRESSAVG: 40917000 -33.253 24.3464 -5.95424 21.8473 8.65846 8.67943 -7.4073 9.60111 -3.71023 TIMING: 40917000 CPU: 21628.7, 0.00960824/step Wall: 21628.7, 0.00960824/step, 24.2421 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40917000 1859.3843 10430.1896 6853.1286 97.8944 -81767.9038 898.1231 0.0000 0.0000 24123.5283 -37505.6555 306.5649 -61629.1838 -37325.7583 308.1860 98.6309 126.5052 351390.0484 -9.4564 -9.4349 PRESSURE: 40917500 19.1264 -101.485 173.805 -101.485 -415.402 59.3379 173.805 59.3379 487.256 GPRESSURE: 40917500 -51.2033 85.7755 360.557 3.28044 -323.584 132.018 6.13777 -156.65 532.385 PRESSAVG: 40917500 -18.2366 4.18872 -47.9549 4.18872 18.5643 54.319 -47.9549 54.319 57.8034 GPRESSAVG: 40917500 -18.3325 5.94168 -48.3734 6.18408 18.4057 53.1662 -49.5086 54.9659 58.8837 TIMING: 40917500 CPU: 21633.5, 0.00961206/step Wall: 21633.5, 0.00961206/step, 24.2504 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40917500 1955.6111 10442.6056 6850.5131 81.8437 -81866.6366 791.8887 0.0000 0.0000 24307.2024 -37436.9720 308.8991 -61744.1744 -37260.7253 308.8124 30.3267 52.5326 350462.3637 19.3770 19.6523 LDB: ============= START OF LOAD BALANCING ============== 21637.6 LDB: ============== END OF LOAD BALANCING =============== 21637.6 LDB: =============== DONE WITH MIGRATION ================ 21637.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21638 LDB: Largest compute 100 load 0.042815 is 13.0% of average load 0.328959 LDB: Average compute 0.012420 is 3.8% of average load 0.328959 LDB: TIME 21638 LOAD: AVG 0.328959 MAX 0.356266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21638 LOAD: AVG 0.328959 MAX 0.356266 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21638 LOAD: AVG 0.328959 MAX 0.348414 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21638 LDB: =============== DONE WITH MIGRATION ================ 21638 Info: useSync: 1 useProxySync: 0 PRESSURE: 40918000 1033.64 2.92072 -206.299 2.92072 13.6171 -12.0875 -206.299 -12.0875 695.331 GPRESSURE: 40918000 907.761 39.8635 -204.733 78.8737 43.8197 45.0718 -369.806 -160.118 796.612 PRESSAVG: 40918000 40.7619 20.1093 67.3201 20.1093 -38.4145 21.2848 67.3201 21.2848 45.4827 GPRESSAVG: 40918000 39.1629 19.6411 67.643 21.8343 -38.654 19.0535 66.7414 20.3456 47.1595 TIMING: 40918000 CPU: 21638.3, 0.00965066/step Wall: 21638.3, 0.00965066/step, 24.3465 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40918000 1915.3356 10296.9196 6896.9409 85.4080 -81923.9266 976.4589 0.0000 0.0000 24439.0026 -37313.8610 310.5740 -61752.8637 -37140.5220 309.0122 580.8622 582.7308 349727.1444 15.9434 15.8895 PRESSURE: 40918500 37.7374 145.091 -395.116 145.091 -197.326 108.057 -395.116 108.057 -102.463 GPRESSURE: 40918500 -44.0163 34.5411 -485.125 133.64 -56.4699 83.1809 -178.627 122.273 -57.7622 PRESSAVG: 40918500 42.9211 11.9759 14.0397 11.9759 -29.2679 -5.44805 14.0397 -5.44805 20.1584 GPRESSAVG: 40918500 43.0051 13.326 15.3072 10.3335 -30.0404 -3.35633 15.3739 -5.96554 20.2884 TIMING: 40918500 CPU: 21643.1, 0.00955431/step Wall: 21643.1, 0.00955431/step, 24.1021 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40918500 1910.6300 10484.8088 6877.7715 86.9216 -81599.7494 850.6044 0.0000 0.0000 24021.2554 -37367.7576 305.2652 -61389.0130 -37197.0832 308.9263 -87.3508 -52.7495 351558.2213 11.2705 11.0844 PRESSURE: 40919000 -311.864 273.538 399.029 273.538 -517.978 -228.017 399.029 -228.017 338.349 GPRESSURE: 40919000 -285.516 102.474 283.578 363.62 -394.937 -251.737 448.355 -481.089 262.438 PRESSAVG: 40919000 22.9121 16.0103 5.69694 16.0103 -18.2099 -68.237 5.69694 -68.237 -3.68074 GPRESSAVG: 40919000 22.3034 15.5716 5.40277 16.6584 -18.4676 -68.1691 5.78883 -69.5765 -3.20057 TIMING: 40919000 CPU: 21647.9, 0.0096044/step Wall: 21647.9, 0.0096044/step, 24.2271 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40919000 1912.8734 10439.4436 6847.7216 98.4891 -81524.0057 702.5631 0.0000 0.0000 24237.8495 -37285.0653 308.0177 -61522.9148 -37109.6059 309.3620 -163.8313 -139.3381 350640.3646 0.3405 0.2117 LDB: ============= START OF LOAD BALANCING ============== 21653 LDB: ============== END OF LOAD BALANCING =============== 21653 LDB: =============== DONE WITH MIGRATION ================ 21653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21653.4 LDB: Largest compute 78 load 0.042747 is 13.0% of average load 0.329633 LDB: Average compute 0.012447 is 3.8% of average load 0.329633 LDB: TIME 21653.4 LOAD: AVG 0.329633 MAX 0.357486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21653.4 LOAD: AVG 0.329633 MAX 0.357486 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21653.4 LOAD: AVG 0.329633 MAX 0.348438 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21653.4 LDB: =============== DONE WITH MIGRATION ================ 21653.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40919500 -57.6087 136.341 -236.471 136.341 -129.862 -139.692 -236.471 -139.692 -844.862 GPRESSURE: 40919500 -102.376 126.353 -264.883 252.799 -120.349 -221.332 -122.852 -71.7614 -761.296 PRESSAVG: 40919500 8.33579 22.2298 0.584143 22.2298 -21.2991 -64.592 0.584143 -64.592 18.7701 GPRESSAVG: 40919500 8.51463 22.2939 -1.22873 19.5879 -23.1614 -63.9308 1.22505 -65.4966 18.0523 TIMING: 40919500 CPU: 21652.7, 0.00965615/step Wall: 21652.7, 0.00965615/step, 24.3563 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40919500 1880.0374 10496.8275 6848.8697 103.8183 -81455.6582 549.1927 0.0000 0.0000 24558.2169 -37018.6958 312.0890 -61576.9127 -36842.3739 310.5901 -344.1108 -328.0071 350529.4027 1.9356 1.1352 PRESSURE: 40920000 -109.531 -235.309 409.79 -235.309 -422.2 -135.71 409.79 -135.71 110.339 GPRESSURE: 40920000 -74.501 -243.951 273.912 -149.421 -349.642 -221.335 283.693 -128.946 150.033 PRESSAVG: 40920000 27.5959 1.05157 -50.9629 1.05157 2.21513 -27.3559 -50.9629 -27.3559 16.6336 GPRESSAVG: 40920000 26.8924 -0.572417 -48.5653 1.93117 2.80014 -27.5827 -52.417 -26.286 17.3003 TIMING: 40920000 CPU: 21657.5, 0.00960993/step Wall: 21657.5, 0.00960993/step, 24.2384 hours remaining, 3914.511719 MB of memory 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 1973.2723 10532.9906 6897.3678 88.6408 -81304.7440 532.0839 0.0000 0.0000 24370.5849 -36909.8037 309.7046 -61280.3885 -36731.5645 310.8165 -140.4638 -91.3700 350933.0883 15.4815 15.6643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40920000 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: 40920500 318.503 -145.401 332.837 -145.401 710.81 422.285 332.837 422.285 429.819 GPRESSURE: 40920500 481.515 -15.5052 590.173 -189.27 684.788 287.363 278.157 584.116 417.177 PRESSAVG: 40920500 -13.1827 -7.87991 -17.3924 -7.87991 68.0134 -78.2084 -17.3924 -78.2084 -10.5568 GPRESSAVG: 40920500 -12.5 -6.17122 -17.2301 -6.81727 66.6442 -78.0726 -15.4756 -77.6782 -11.9196 TIMING: 40920500 CPU: 21662.3, 0.00957558/step Wall: 21662.3, 0.00957558/step, 24.1504 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40920500 1876.1512 10547.6442 6852.4821 100.2521 -81709.7479 829.2148 0.0000 0.0000 24432.4782 -37071.5254 310.4911 -61504.0036 -36896.3984 311.7162 486.3773 527.8267 351162.9547 14.7580 14.0749 LDB: ============= START OF LOAD BALANCING ============== 21668.3 LDB: ============== END OF LOAD BALANCING =============== 21668.3 LDB: =============== DONE WITH MIGRATION ================ 21668.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21668.7 LDB: Largest compute 77 load 0.041898 is 12.8% of average load 0.327623 LDB: Average compute 0.012379 is 3.8% of average load 0.327623 LDB: TIME 21668.7 LOAD: AVG 0.327623 MAX 0.34824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21668.7 LOAD: AVG 0.327623 MAX 0.34824 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21668.7 LOAD: AVG 0.327623 MAX 0.347007 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21668.7 LDB: =============== DONE WITH MIGRATION ================ 21668.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40921000 356.617 132.236 158.229 132.236 92.682 -37.9208 158.229 -37.9208 554.595 GPRESSURE: 40921000 309.814 111.68 11.6921 161.24 170.063 -83.1442 229.519 -142.35 530.208 PRESSAVG: 40921000 -12.1279 -28.416 -3.65735 -28.416 -21.598 13.7335 -3.65735 13.7335 -24.7481 GPRESSAVG: 40921000 -15.6805 -26.8138 -4.5419 -28.6797 -21.8569 11.6227 -0.86339 12.5315 -23.3793 TIMING: 40921000 CPU: 21667.1, 0.00960535/step Wall: 21667.1, 0.00960535/step, 24.2242 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40921000 1861.9392 10309.8544 6821.7392 93.8440 -81516.4898 720.2540 0.0000 0.0000 24308.7223 -37400.1367 308.9184 -61708.8590 -37224.5951 308.4401 334.6312 336.6950 351465.4993 -19.4913 -20.3056 PRESSURE: 40921500 -371.019 -287.545 -178.193 -287.545 -268.52 60.7059 -178.193 60.7059 -746.16 GPRESSURE: 40921500 -340.718 -70.3561 -52.1161 -173.56 -245.9 44.5814 -157.489 -170.921 -765.46 PRESSAVG: 40921500 -50.8653 -71.2562 0.714001 -71.2562 -18.057 18.0351 0.714001 18.0351 -4.75057 GPRESSAVG: 40921500 -48.606 -71.1509 -0.63325 -70.5425 -19.1178 18.0297 0.00559962 17.6148 -5.07294 TIMING: 40921500 CPU: 21671.9, 0.00954786/step Wall: 21671.9, 0.00954786/step, 24.0779 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40921500 1895.8400 10515.1117 6884.3314 92.0923 -81248.0146 446.3524 0.0000 0.0000 24179.7981 -37234.4887 307.2800 -61414.2868 -37065.5796 309.0081 -461.8997 -450.6924 351824.2135 -24.5576 -24.2656 PRESSURE: 40922000 -123.319 129.285 251.607 129.285 172.302 124.095 251.607 124.095 131.7 GPRESSURE: 40922000 -51.465 -50.0097 380.913 257.145 123.813 206.905 62.4253 272.468 146.73 PRESSAVG: 40922000 -35.5594 -42.9707 -63.7505 -42.9707 15.6575 45.4318 -63.7505 45.4318 7.50323 GPRESSAVG: 40922000 -34.2417 -42.7502 -65.3546 -44.1898 16.7334 43.5352 -63.9485 46.5598 6.74749 TIMING: 40922000 CPU: 21676.6, 0.00951523/step Wall: 21676.6, 0.00951523/step, 23.9942 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40922000 1888.8539 10386.6166 6881.9035 94.0755 -81536.1244 857.3499 0.0000 0.0000 24485.2039 -36942.1212 311.1612 -61427.3250 -36763.2013 309.2837 60.2276 73.0262 351074.0434 -4.1329 -3.5870 PRESSURE: 40922500 838.3 -201.759 95.8662 -201.759 123.607 -350.092 95.8662 -350.092 329.386 GPRESSURE: 40922500 801.501 -176.747 79.3573 13.2654 90.2248 -488.024 205.825 -237.107 491.816 PRESSAVG: 40922500 -56.7629 1.64112 32.4412 1.64112 14.8594 39.0136 32.4412 39.0136 -27.471 GPRESSAVG: 40922500 -57.9952 2.50564 33.0188 2.11521 15.3558 40.8001 34.2543 38.9692 -27.2149 TIMING: 40922500 CPU: 21681.4, 0.00958046/step Wall: 21681.4, 0.00958046/step, 24.1574 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40922500 1902.0294 10509.7476 6926.2634 86.1658 -81824.6441 992.5659 0.0000 0.0000 24238.2156 -37169.6564 308.0224 -61407.8720 -36996.1471 310.0733 430.4312 461.1804 351161.0797 -23.1248 -23.2848 LDB: ============= START OF LOAD BALANCING ============== 21683.6 LDB: ============== END OF LOAD BALANCING =============== 21683.6 LDB: =============== DONE WITH MIGRATION ================ 21683.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21684 LDB: Largest compute 77 load 0.044311 is 13.5% of average load 0.328698 LDB: Average compute 0.012423 is 3.8% of average load 0.328698 LDB: TIME 21684 LOAD: AVG 0.328698 MAX 0.360564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21684 LOAD: AVG 0.328698 MAX 0.360564 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21684 LOAD: AVG 0.328698 MAX 0.347923 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21684 LDB: =============== DONE WITH MIGRATION ================ 21684 Info: useSync: 1 useProxySync: 0 PRESSURE: 40923000 221.362 173.869 -131.137 173.869 645.358 35.0675 -131.137 35.0675 337.994 GPRESSURE: 40923000 477.738 137.811 -209.99 125.077 487.352 -5.49606 83.1126 -74.4775 259.113 PRESSAVG: 40923000 0.851252 35.7917 49.6025 35.7917 -6.42466 -6.87206 49.6025 -6.87206 8.31675 GPRESSAVG: 40923000 0.594396 35.2523 50.1538 36.8009 -7.37807 -8.08535 49.1668 -6.5327 9.78311 TIMING: 40923000 CPU: 21686.2, 0.0096105/step Wall: 21686.2, 0.0096105/step, 24.2318 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40923000 1876.1936 10507.5928 6872.4784 97.1718 -81793.4957 815.0117 0.0000 0.0000 24418.3795 -37206.6678 310.3119 -61625.0474 -37033.4373 310.4851 401.5714 408.0675 350470.4122 0.9144 0.9998 PRESSURE: 40923500 -48.4273 -569.895 -246.339 -569.895 228.889 268.757 -246.339 268.757 -51.2424 GPRESSURE: 40923500 27.4176 -355.242 -120.831 -715.109 44.4344 240.11 -140.04 149.096 105.999 PRESSAVG: 40923500 -2.89111 -0.273606 26.5273 -0.273606 -14.835 -36.4593 26.5273 -36.4593 -7.24478 GPRESSAVG: 40923500 -3.06603 1.27191 23.9898 -2.01271 -12.9126 -37.0374 26.8199 -37.1496 -5.55867 TIMING: 40923500 CPU: 21691, 0.00959756/step Wall: 21691, 0.00959756/step, 24.1978 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40923500 1879.7666 10556.8643 6852.3506 100.3556 -81497.0169 538.2749 0.0000 0.0000 24420.5181 -37148.8868 310.3391 -61569.4049 -36972.6709 310.0953 43.0730 59.2837 351559.3356 -8.3236 -7.1791 PRESSURE: 40924000 -682.553 20.1014 -157.789 20.1014 275.549 3.13453 -157.789 3.13453 211.622 GPRESSURE: 40924000 -498.904 -73.9164 -146.999 33.2929 141.768 -59.2106 -60.0232 -10.0176 195.437 PRESSAVG: 40924000 -4.62519 -44.1406 -47.5928 -44.1406 1.23316 -31.4989 -47.5928 -31.4989 -10.4878 GPRESSAVG: 40924000 -4.40902 -43.5902 -45.4919 -42.1204 -0.744181 -29.0938 -47.793 -30.3909 -9.6907 TIMING: 40924000 CPU: 21695.8, 0.00955702/step Wall: 21695.8, 0.00955702/step, 24.0943 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40924000 1950.7688 10457.7545 6886.2604 91.6707 -81477.1645 626.0723 0.0000 0.0000 24397.7094 -37066.9284 310.0493 -61464.6378 -36892.1733 310.4758 -65.1273 -53.8998 350330.3483 -4.6266 -4.9480 LDB: ============= START OF LOAD BALANCING ============== 21699 LDB: ============== END OF LOAD BALANCING =============== 21699 LDB: =============== DONE WITH MIGRATION ================ 21699 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21699.3 LDB: Largest compute 2465 load 0.042152 is 12.8% of average load 0.328543 LDB: Average compute 0.012406 is 3.8% of average load 0.328543 LDB: TIME 21699.3 LOAD: AVG 0.328543 MAX 0.354626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21699.3 LOAD: AVG 0.328543 MAX 0.354626 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21699.3 LOAD: AVG 0.328543 MAX 0.347702 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21699.3 LDB: =============== DONE WITH MIGRATION ================ 21699.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40924500 -84.4791 -288.284 176.921 -288.284 149.354 -215.184 176.921 -215.184 -626.592 GPRESSURE: 40924500 -251.387 -298.784 166.804 -182.717 136.837 -55.1438 198.399 -329.965 -450.063 PRESSAVG: 40924500 -5.57407 -4.23603 -20.8437 -4.23603 -11.6185 50.7218 -20.8437 50.7218 -11.2752 GPRESSAVG: 40924500 -5.97107 -4.31412 -23.0068 -8.18317 -10.9535 51.1655 -20.5385 51.2271 -11.1219 TIMING: 40924500 CPU: 21700.6, 0.00951299/step Wall: 21700.6, 0.00951299/step, 23.982 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40924500 1916.5107 10573.0369 6903.5939 94.5744 -81424.3029 638.1685 0.0000 0.0000 24398.5888 -36899.8297 310.0604 -61298.4185 -36721.4840 309.7740 -187.2388 -188.2045 352685.1145 -9.4893 -9.3488 PRESSURE: 40925000 207.289 2.8269 -234.327 2.8269 470.679 27.9447 -234.327 27.9447 -412.675 GPRESSURE: 40925000 177.846 222.442 -169.166 -50.5311 398.834 -83.6642 -236.752 -150.926 -232.796 PRESSAVG: 40925000 -27.8862 15.1745 7.37986 15.1745 -34.3672 -27.8608 7.37986 -27.8608 5.42459 GPRESSAVG: 40925000 -27.3291 15.3079 7.2537 16.3336 -34.1885 -29.1793 7.88701 -30.8516 5.7894 TIMING: 40925000 CPU: 21705.4, 0.00957626/step Wall: 21705.4, 0.00957626/step, 24.1402 hours remaining, 3914.511719 MB of memory 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 1937.6177 10531.1762 6942.1855 93.4173 -81543.7650 721.9392 0.0000 0.0000 24313.8181 -37003.6110 308.9832 -61317.4291 -36827.9255 309.8835 88.4312 114.6282 351356.1226 -18.9429 -18.5761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40925000 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: 40925500 -332.668 154.179 -171.86 154.179 290.473 -97.0975 -171.86 -97.0975 132.358 GPRESSURE: 40925500 -284.58 236.022 -267.248 -16.5478 311.325 -124.125 2.30512 -169.111 187.461 PRESSAVG: 40925500 -11.1984 -53.4017 1.72672 -53.4017 23.9458 -5.58179 1.72672 -5.58179 -11.3873 GPRESSAVG: 40925500 -12.6962 -54.6772 1.14297 -53.1303 23.9406 -6.95037 0.499784 -3.9989 -10.1705 TIMING: 40925500 CPU: 21710.2, 0.00972423/step Wall: 21710.2, 0.00972423/step, 24.5118 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40925500 1938.5163 10507.5248 6868.8802 81.6101 -81548.7774 788.6829 0.0000 0.0000 24384.9119 -36978.6513 309.8866 -61363.5632 -36800.3473 310.3536 30.0541 71.4021 352150.9981 0.4534 0.3580 LDB: ============= START OF LOAD BALANCING ============== 21714.3 LDB: ============== END OF LOAD BALANCING =============== 21714.3 LDB: =============== DONE WITH MIGRATION ================ 21714.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21714.7 LDB: Largest compute 78 load 0.043396 is 13.2% of average load 0.328777 LDB: Average compute 0.012423 is 3.8% of average load 0.328777 LDB: TIME 21714.7 LOAD: AVG 0.328777 MAX 0.352831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21714.7 LOAD: AVG 0.328777 MAX 0.352831 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21714.7 LOAD: AVG 0.328777 MAX 0.347216 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21714.7 LDB: =============== DONE WITH MIGRATION ================ 21714.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40926000 232.816 -255.255 63.6103 -255.255 -220.787 231.551 63.6103 231.551 456.913 GPRESSURE: 40926000 126.605 -88.5734 -4.906 -107.564 -98.4164 222.319 -239.664 305.272 485.82 PRESSAVG: 40926000 25.9289 -17.7158 38.153 -17.7158 -22.7352 52.1223 38.153 52.1223 -15.7224 GPRESSAVG: 40926000 26.3721 -16.5758 38.6823 -18.1834 -22.4103 53.302 38.494 50.5024 -16.5219 TIMING: 40926000 CPU: 21715, 0.00958994/step Wall: 21715, 0.00958994/step, 24.172 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40926000 1904.6073 10487.2013 6883.4991 85.0162 -81393.7142 658.8353 0.0000 0.0000 24334.6608 -37039.8942 309.2480 -61374.5550 -36865.1928 310.2846 156.3140 171.3359 350761.3773 -4.1762 -4.1867 PRESSURE: 40926500 164.255 277.12 -397.758 277.12 71.2669 255.132 -397.758 255.132 -116.71 GPRESSURE: 40926500 212.121 78.5079 -279.064 263.684 64.4902 290.26 -362.863 226.933 -164.581 PRESSAVG: 40926500 0.644122 -5.59273 0.717531 -5.59273 20.9261 27.0051 0.717531 27.0051 -9.24731 GPRESSAVG: 40926500 2.13853 -6.66226 -2.01356 -4.98619 21.7753 26.8616 3.2253 27.8653 -8.39372 TIMING: 40926500 CPU: 21719.8, 0.00950251/step Wall: 21719.8, 0.00950251/step, 23.9503 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40926500 1891.6595 10410.0755 6927.9786 90.5904 -81663.3084 793.8824 0.0000 0.0000 24309.5799 -37239.5421 308.9293 -61549.1220 -37068.2559 310.2650 39.6042 37.3433 350358.5271 4.1076 5.1734 PRESSURE: 40927000 0.294748 -138.597 -437.385 -138.597 115.826 -32.3203 -437.385 -32.3203 335.753 GPRESSURE: 40927000 -0.695153 -291.916 -401.577 -47.6543 73.0057 -40.3651 -560.958 38.9346 379.541 PRESSAVG: 40927000 -14.807 -27.9868 -11.0146 -27.9868 64.1673 -27.0159 -11.0146 -27.0159 -2.45205 GPRESSAVG: 40927000 -13.5336 -27.6205 -10.4292 -26.027 65.7797 -26.2583 -11.2859 -25.2518 -3.3656 TIMING: 40927000 CPU: 21724.5, 0.0095168/step Wall: 21724.5, 0.0095168/step, 23.985 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40927000 1855.5140 10419.1852 6882.7904 97.7941 -81322.2310 601.1450 0.0000 0.0000 24301.0235 -37164.7787 308.8206 -61465.8022 -36992.4987 308.7861 150.6247 150.6172 351797.5583 15.6361 16.2935 LDB: ============= START OF LOAD BALANCING ============== 21729.6 LDB: ============== END OF LOAD BALANCING =============== 21729.6 LDB: =============== DONE WITH MIGRATION ================ 21729.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21730 LDB: Largest compute 77 load 0.043557 is 13.2% of average load 0.330821 LDB: Average compute 0.012441 is 3.8% of average load 0.330821 LDB: TIME 21730 LOAD: AVG 0.330821 MAX 0.358545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21730 LOAD: AVG 0.330821 MAX 0.358545 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21730 LOAD: AVG 0.330821 MAX 0.350442 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21730 LDB: =============== DONE WITH MIGRATION ================ 21730 Info: useSync: 1 useProxySync: 0 PRESSURE: 40927500 -308.162 -265.337 127.475 -265.337 -363.693 29.2804 127.475 29.2804 -222.452 GPRESSURE: 40927500 -242.953 -121.084 108.596 -211.945 -399.37 43.6903 180.752 154.656 -207.145 PRESSAVG: 40927500 -18.0187 -41.1166 -48.951 -41.1166 -9.15904 9.94379 -48.951 9.94379 4.57601 GPRESSAVG: 40927500 -18.1462 -40.5835 -50.105 -41.3954 -7.77644 9.36255 -48.5734 11.387 5.18661 TIMING: 40927500 CPU: 21729.3, 0.00962973/step Wall: 21729.3, 0.00962973/step, 24.2682 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40927500 1919.1282 10388.1007 6949.3139 99.7176 -81582.0003 746.3032 0.0000 0.0000 24349.3001 -37130.1366 309.4341 -61479.4367 -36949.4881 310.0930 -298.1026 -283.1561 350191.6454 -7.5339 -6.9120 PRESSURE: 40928000 -301.881 561.065 32.9573 561.065 -274.501 -29.4553 32.9573 -29.4553 44.0308 GPRESSURE: 40928000 -189.329 506.443 27.5558 390.747 -221.613 141.228 348.841 -120.278 -5.49626 PRESSAVG: 40928000 17.0149 -97.5866 47.194 -97.5866 9.41155 -11.0204 47.194 -11.0204 -14.3586 GPRESSAVG: 40928000 16.7379 -98.5753 48.1001 -96.8539 9.56787 -10.2176 47.2178 -10.0392 -13.5834 TIMING: 40928000 CPU: 21734.1, 0.0095811/step Wall: 21734.1, 0.0095811/step, 24.1444 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40928000 1951.4836 10385.2476 6897.3111 84.7331 -81239.3815 585.1097 0.0000 0.0000 24550.2495 -36785.2470 311.9878 -61335.4965 -36613.4194 310.4304 -177.4502 -138.8127 351509.3317 4.0226 4.2408 PRESSURE: 40928500 26.8748 -88.8584 -70.9532 -88.8584 -13.542 -82.8926 -70.9532 -82.8926 -142.677 GPRESSURE: 40928500 93.4036 123.085 7.94867 -24.9607 74.4692 10.7107 71.5883 -67.1313 -261.831 PRESSAVG: 40928500 -41.9513 41.6887 -10.7417 41.6887 18.6079 -26.3552 -10.7417 -26.3552 -1.24007 GPRESSAVG: 40928500 -40.5413 42.3004 -11.116 43.6083 17.193 -25.4006 -11.272 -27.393 -0.446395 TIMING: 40928500 CPU: 21738.9, 0.00954688/step Wall: 21738.9, 0.00954688/step, 24.0568 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40928500 1932.4649 10527.0999 6894.6218 79.8833 -81254.0658 436.5718 0.0000 0.0000 24401.5374 -36981.8867 310.0979 -61383.4241 -36807.2891 311.2211 -43.1146 -31.3194 349602.5753 -8.1945 -7.9316 LDB: ============= START OF LOAD BALANCING ============== 21745 LDB: ============== END OF LOAD BALANCING =============== 21745 LDB: =============== DONE WITH MIGRATION ================ 21745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21745.4 LDB: Largest compute 2465 load 0.045125 is 13.6% of average load 0.330765 LDB: Average compute 0.012444 is 3.8% of average load 0.330765 LDB: TIME 21745.4 LOAD: AVG 0.330765 MAX 0.349674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21745.4 LOAD: AVG 0.330765 MAX 0.349674 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21745.4 LOAD: AVG 0.330765 MAX 0.349674 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21745.4 LDB: =============== DONE WITH MIGRATION ================ 21745.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40929000 -144.554 -223.248 -267.982 -223.248 -130.33 -348.27 -267.982 -348.27 62.6804 GPRESSURE: 40929000 -54.2704 -134.469 -245.551 -223.995 -129.941 -332.427 40.3208 -278.567 14.757 PRESSAVG: 40929000 13.579 -43.3415 -15.2133 -43.3415 -1.93124 -23.4809 -15.2133 -23.4809 14.8853 GPRESSAVG: 40929000 13.8532 -44.6546 -14.6698 -44.4731 -0.888771 -24.1083 -15.6278 -22.8034 13.5229 TIMING: 40929000 CPU: 21743.8, 0.00972399/step Wall: 21743.8, 0.00972399/step, 24.5018 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40929000 1887.3673 10385.8959 6931.0035 83.1179 -81357.1403 652.8190 0.0000 0.0000 24161.6178 -37255.3190 307.0490 -61416.9368 -37075.8272 310.9048 -70.7345 -56.4847 350366.4306 8.8444 8.8291 PRESSURE: 40929500 344.699 350.483 -118.692 350.483 298.475 131.049 -118.692 131.049 683.703 GPRESSURE: 40929500 395.961 487.529 -36.7723 299.124 268.174 20.4551 -95.143 109.708 702.354 PRESSAVG: 40929500 3.51166 -23.4665 34.8242 -23.4665 42.9761 20.434 34.8242 20.434 -26.1055 GPRESSAVG: 40929500 2.51352 -23.0126 37.4352 -25.202 42.4822 21.907 33.6589 20.1374 -25.2589 TIMING: 40929500 CPU: 21748.6, 0.00958257/step Wall: 21748.6, 0.00958257/step, 24.1441 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40929500 1884.6423 10468.7359 6894.3318 103.3311 -81579.5097 727.7849 0.0000 0.0000 24332.0165 -37168.6674 309.2144 -61500.6838 -36992.3510 308.8300 442.2920 455.4961 350865.4213 6.7941 6.5789 PRESSURE: 40930000 -381.687 292.814 -46.6897 292.814 -715.178 300.846 -46.6897 300.846 -121.697 GPRESSURE: 40930000 -283.928 274.678 41.8503 444.638 -842.637 307.419 -59.2295 189.246 8.96598 PRESSAVG: 40930000 40.9174 53.7696 16.8837 53.7696 -33.7559 -10.6598 16.8837 -10.6598 27.7736 GPRESSAVG: 40930000 40.8937 52.7923 14.6099 53.4156 -35.3032 -10.5294 17.387 -10.7315 28.8723 TIMING: 40930000 CPU: 21753.4, 0.0096292/step Wall: 21753.4, 0.0096292/step, 24.2602 hours remaining, 3914.511719 MB of memory 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 1952.8671 10282.1728 6946.0874 97.7951 -81204.2128 573.3508 0.0000 0.0000 24273.8628 -37078.0768 308.4754 -61351.9397 -36902.1509 309.3066 -406.1873 -372.5328 350268.8831 11.6450 11.4876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40930000 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: 40930500 -264.24 90.907 -370.635 90.907 361.6 420.784 -370.635 420.784 280.045 GPRESSURE: 40930500 -296.326 -29.1081 -382.09 8.23682 388.605 191.679 -424.344 572.434 304.517 PRESSAVG: 40930500 16.9978 53.8999 6.37773 53.8999 -2.83569 15.2792 6.37773 15.2792 -13.4084 GPRESSAVG: 40930500 17.9995 54.8328 7.70355 53.3372 -2.72432 15.7837 5.95966 17.2473 -15.391 TIMING: 40930500 CPU: 21758.2, 0.00961723/step Wall: 21758.2, 0.00961723/step, 24.2287 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40930500 1886.6517 10348.9161 6950.1351 84.0535 -81620.2926 735.6366 0.0000 0.0000 24528.3065 -37086.5930 311.7089 -61614.8995 -36911.2919 309.3584 125.8015 132.2654 350407.8877 0.2512 -0.0386 LDB: ============= START OF LOAD BALANCING ============== 21760.4 LDB: ============== END OF LOAD BALANCING =============== 21760.4 LDB: =============== DONE WITH MIGRATION ================ 21760.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21760.8 LDB: Largest compute 2464 load 0.045437 is 13.8% of average load 0.330205 LDB: Average compute 0.012462 is 3.8% of average load 0.330205 LDB: TIME 21760.8 LOAD: AVG 0.330205 MAX 0.351708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21760.8 LOAD: AVG 0.330205 MAX 0.351708 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21760.8 LOAD: AVG 0.330205 MAX 0.348498 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21760.8 LDB: =============== DONE WITH MIGRATION ================ 21760.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40931000 -324.127 17.9377 115.834 17.9377 -153.83 14.236 115.834 14.236 -45.1995 GPRESSURE: 40931000 -217.848 32.5505 22.0601 -26.066 -86.1647 38.818 -25.5912 -38.5462 -138.105 PRESSAVG: 40931000 29.6856 39.8523 47.3037 39.8523 -30.4102 27.9399 47.3037 27.9399 -33.6387 GPRESSAVG: 40931000 33.4482 41.0198 44.0055 39.4874 -31.4822 27.8782 47.6622 28.9144 -32.5488 TIMING: 40931000 CPU: 21763, 0.00961379/step Wall: 21763, 0.00961379/step, 24.2187 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40931000 1855.3317 10404.3459 6947.9886 80.5436 -81294.0696 429.2812 0.0000 0.0000 24535.0716 -37041.5070 311.7949 -61576.5787 -36860.1683 310.2930 -174.3855 -147.3727 350912.4534 -11.4544 -10.1943 PRESSURE: 40931500 102.064 334.451 -136.407 334.451 233.374 432.023 -136.407 432.023 57.9835 GPRESSURE: 40931500 269.57 287.551 -119.846 389.354 184.007 279.296 -135.645 148.044 21.4932 PRESSAVG: 40931500 77.7958 48.0127 -8.42962 48.0127 -77.3356 -10.2761 -8.42962 -10.2761 -20.4527 GPRESSAVG: 40931500 76.1197 47.029 -8.17595 45.0392 -77.9501 -11.3722 -7.62158 -10.1184 -18.2275 TIMING: 40931500 CPU: 21767.8, 0.00957631/step Wall: 21767.8, 0.00957631/step, 24.123 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40931500 1912.1142 10352.2869 6896.0930 100.8570 -81429.8193 639.2417 0.0000 0.0000 24403.7124 -37125.5140 310.1256 -61529.2264 -36955.1496 309.5479 131.1404 158.3567 350710.1957 -6.6642 -6.6860 PRESSURE: 40932000 -201.728 -235.578 314.416 -235.578 -253.743 -369.721 314.416 -369.721 220.386 GPRESSURE: 40932000 -253.496 -277.372 365.453 -270.609 -37.6375 -294.233 341.154 -453.94 155.43 PRESSAVG: 40932000 -3.28423 71.2202 -9.43333 71.2202 -4.45699 -3.23433 -9.43333 -3.23433 -43.2564 GPRESSAVG: 40932000 -4.32823 71.395 -9.24931 71.7175 -4.33513 -4.51795 -10.5176 -6.19814 -44.9245 TIMING: 40932000 CPU: 21772.6, 0.00970938/step Wall: 21772.6, 0.00970938/step, 24.4569 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40932000 1898.1617 10320.6504 6936.9382 85.3682 -81320.6833 657.9123 0.0000 0.0000 24325.8751 -37095.7774 309.1364 -61421.6524 -36911.6354 309.3817 -78.3616 -45.2344 351750.9962 -16.9992 -17.8626 LDB: ============= START OF LOAD BALANCING ============== 21775.8 LDB: ============== END OF LOAD BALANCING =============== 21775.8 LDB: =============== DONE WITH MIGRATION ================ 21775.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21776.2 LDB: Largest compute 2465 load 0.043561 is 13.2% of average load 0.329999 LDB: Average compute 0.012433 is 3.8% of average load 0.329999 LDB: TIME 21776.2 LOAD: AVG 0.329999 MAX 0.363553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21776.2 LOAD: AVG 0.329999 MAX 0.363553 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21776.2 LOAD: AVG 0.329999 MAX 0.348351 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21776.2 LDB: =============== DONE WITH MIGRATION ================ 21776.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40932500 -56.1271 135.532 -373.65 135.532 -279.215 96.5533 -373.65 96.5533 237.507 GPRESSURE: 40932500 21.9266 47.7429 -358.423 -54.8325 -186.018 152.687 -308.192 70.3394 130.338 PRESSAVG: 40932500 26.9159 36.6681 42.2237 36.6681 -32.9162 -24.21 42.2237 -24.21 -14.7551 GPRESSAVG: 40932500 29.3975 36.6724 43.6171 35.8617 -32.6983 -25.1738 41.9203 -24.5085 -16.2241 TIMING: 40932500 CPU: 21777.5, 0.00966693/step Wall: 21777.5, 0.00966693/step, 24.3486 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40932500 1898.4242 10412.0586 6868.6683 87.8299 -81193.4894 530.4139 0.0000 0.0000 24416.6091 -36979.4853 310.2894 -61396.0944 -36801.8675 310.7523 -32.6118 -11.2513 352547.1185 -6.9185 -6.5083 PRESSURE: 40933000 -321.845 -18.3407 38.4014 -18.3407 63.9988 -187.735 38.4014 -187.735 -432.637 GPRESSURE: 40933000 -400.513 0.340811 -102.552 58.0952 115.353 -275.319 143.572 -305.115 -358.75 PRESSAVG: 40933000 0.130288 17.549 52.001 17.549 -43.2417 -17.1656 52.001 -17.1656 -0.482423 GPRESSAVG: 40933000 0.471688 15.3437 51.0159 15.8135 -43.7663 -15.5155 51.9394 -17.1354 -2.11721 TIMING: 40933000 CPU: 21782.3, 0.00959073/step Wall: 21782.3, 0.00959073/step, 24.1553 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40933000 1929.4440 10424.5828 6843.2629 83.9543 -81574.9490 726.9041 0.0000 0.0000 24397.7920 -37169.0088 310.0503 -61566.8009 -36989.4864 310.8882 -230.1611 -214.6363 350905.5133 -14.5313 -15.1373 PRESSURE: 40933500 -293.809 252.573 -107.569 252.573 292.264 11.4645 -107.569 11.4645 555.267 GPRESSURE: 40933500 -170.281 156.075 -35.4261 129.75 332.599 -225.045 -260.061 89.8666 466.7 PRESSAVG: 40933500 53.711 47.4112 16.9357 47.4112 -15.1599 -6.56982 16.9357 -6.56982 -2.12758 GPRESSAVG: 40933500 53.0057 46.2253 15.6987 47.9757 -17.1589 -6.84904 15.9906 -8.15477 -2.39635 TIMING: 40933500 CPU: 21787.1, 0.00966328/step Wall: 21787.1, 0.00966327/step, 24.3367 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40933500 1867.4769 10410.2192 6917.5034 103.0329 -81797.7567 828.6786 0.0000 0.0000 24349.8190 -37321.0266 309.4407 -61670.8457 -37148.5248 308.7511 184.5736 209.6725 350651.5831 12.1412 11.1501 LDB: ============= START OF LOAD BALANCING ============== 21791.2 LDB: ============== END OF LOAD BALANCING =============== 21791.2 LDB: =============== DONE WITH MIGRATION ================ 21791.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21791.6 LDB: Largest compute 2465 load 0.042560 is 12.9% of average load 0.330339 LDB: Average compute 0.012449 is 3.8% of average load 0.330339 LDB: TIME 21791.6 LOAD: AVG 0.330339 MAX 0.352011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21791.6 LOAD: AVG 0.330339 MAX 0.352011 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21791.6 LOAD: AVG 0.330339 MAX 0.349644 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21791.6 LDB: =============== DONE WITH MIGRATION ================ 21791.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40934000 306.191 29.0156 214.625 29.0156 -314.621 44.5179 214.625 44.5179 -152.085 GPRESSURE: 40934000 198.938 222.986 98.0645 121.703 -345.39 19.5901 247.401 32.623 41.9465 PRESSAVG: 40934000 38.9232 18.7142 -32.123 18.7142 -11.4041 25.2332 -32.123 25.2332 26.3979 GPRESSAVG: 40934000 38.0784 20.8174 -32.2574 16.9733 -11.4336 23.4883 -30.13 25.6263 26.1997 TIMING: 40934000 CPU: 21791.9, 0.00966441/step Wall: 21791.9, 0.00966441/step, 24.3382 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40934000 1921.7879 10438.8753 6911.8985 84.2343 -81404.1763 697.6374 0.0000 0.0000 24364.2703 -36985.4725 309.6243 -61349.7429 -36806.9522 309.6721 -53.5051 -34.8350 351454.0916 17.9723 17.6148 PRESSURE: 40934500 -276.647 37.5723 -118.79 37.5723 -578.589 -51.561 -118.79 -51.561 -267.242 GPRESSURE: 40934500 -340.417 25.6673 -29.0738 60.1645 -532.324 -5.31012 -42.58 -73.8239 -206.721 PRESSAVG: 40934500 31.0482 30.9782 8.03886 30.9782 -48.1677 60.904 8.03886 60.904 -9.84862 GPRESSAVG: 40934500 30.3644 31.2226 5.17048 30.7001 -47.4863 60.091 6.03364 59.2178 -9.90887 TIMING: 40934500 CPU: 21796.7, 0.00962755/step Wall: 21796.7, 0.00962755/step, 24.2441 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40934500 1894.9169 10559.6460 6863.3410 79.1387 -81473.0711 700.3467 0.0000 0.0000 24275.6522 -37100.0295 308.4981 -61375.6818 -36928.5305 310.2525 -374.1594 -359.8207 350519.1447 -8.9894 -9.0103 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 -247.467 32.1566 117.28 32.1566 -446.994 -223.323 117.28 -223.323 121.221 GPRESSURE: 40935000 -169.545 -4.24042 168.839 -44.9165 -332.496 -415.792 34.3482 -272.099 14.5297 PRESSAVG: 40935000 24.0431 0.840474 31.4786 0.840474 -13.7606 21.7634 31.4786 21.7634 -3.82317 GPRESSAVG: 40935000 24.2288 0.740103 30.9092 0.596839 -14.014 23.0079 34.2395 22.6913 -3.84145 TIMING: 40935000 CPU: 21801.5, 0.00961709/step Wall: 21801.5, 0.00961709/step, 24.2164 hours remaining, 3914.511719 MB of memory 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 1937.8884 10419.1351 6881.5589 92.2341 -81467.1831 618.4903 0.0000 0.0000 24344.7300 -37173.1462 309.3760 -61517.8762 -36999.3573 309.8857 -191.0800 -162.5037 352202.6221 2.1531 2.1245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40935000 LDB: ============= START OF LOAD BALANCING ============== 21806.6 LDB: ============== END OF LOAD BALANCING =============== 21806.6 LDB: =============== DONE WITH MIGRATION ================ 21806.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21807 LDB: Largest compute 2465 load 0.045580 is 13.8% of average load 0.329529 LDB: Average compute 0.012457 is 3.8% of average load 0.329529 LDB: TIME 21807 LOAD: AVG 0.329529 MAX 0.351799 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21807 LOAD: AVG 0.329529 MAX 0.351799 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21807 LOAD: AVG 0.329529 MAX 0.348863 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21807 LDB: =============== DONE WITH MIGRATION ================ 21807 Info: useSync: 1 useProxySync: 0 PRESSURE: 40935500 -11.4273 -182.01 -231.273 -182.01 88.2297 253.865 -231.273 253.865 78.7884 GPRESSURE: 40935500 14.4248 -123.353 -206.983 -198.911 155.241 340.324 -34.3905 123.765 15.2513 PRESSAVG: 40935500 0.280955 5.2165 51.9908 5.2165 -10.3391 31.4488 51.9908 31.4488 12.8913 GPRESSAVG: 40935500 1.61821 7.34141 51.5409 7.04813 -10.1415 30.3744 54.4079 33.3155 12.8061 TIMING: 40935500 CPU: 21806.3, 0.00958618/step Wall: 21806.3, 0.00958618/step, 24.1372 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40935500 1879.4836 10442.5986 6868.9146 67.5360 -81311.0806 674.4637 0.0000 0.0000 24411.0284 -36967.0556 310.2185 -61378.0841 -36783.8554 310.7294 51.8636 61.6389 351312.9872 0.9444 1.4276 PRESSURE: 40936000 -75.0939 -59.9352 -2.77469 -59.9352 38.2892 135.021 -2.77469 135.021 -96.0421 GPRESSURE: 40936000 -14.3092 -96.5427 23.1568 18.9423 112.026 159.46 7.52927 -17.7602 -176.177 PRESSAVG: 40936000 1.40951 6.0628 27.0763 6.0628 -2.55342 43.1959 27.0763 43.1959 -5.7927 GPRESSAVG: 40936000 1.37141 4.82043 25.4732 6.64707 -2.06074 44.9982 24.5827 43.3486 -6.61186 TIMING: 40936000 CPU: 21811.1, 0.00959847/step Wall: 21811.1, 0.00959847/step, 24.1668 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40936000 1903.8307 10360.4039 6850.4785 89.4473 -81484.9465 716.0087 0.0000 0.0000 24198.1015 -37366.6759 307.5126 -61564.7775 -37188.2818 310.0535 -44.2823 -26.1536 350713.8365 -2.3122 -2.4337 PRESSURE: 40936500 57.7065 84.3794 -348.593 84.3794 219.357 -184.917 -348.593 -184.917 283.954 GPRESSURE: 40936500 -0.979143 203.696 -252.784 145.506 161.384 -86.4255 -168.62 -207.602 332.105 PRESSAVG: 40936500 48.9797 35.5775 14.0283 35.5775 -53.6979 25.3948 14.0283 25.3948 4.73048 GPRESSAVG: 40936500 47.673 36.8406 14.0052 35.8809 -55.0277 25.5541 14.2451 24.3143 5.83491 TIMING: 40936500 CPU: 21815.9, 0.00961015/step Wall: 21815.9, 0.00961015/step, 24.1949 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40936500 1876.1070 10485.8984 6869.3904 98.5764 -81466.8090 570.5401 0.0000 0.0000 24478.5299 -37087.7668 311.0763 -61566.2967 -36920.1426 309.9609 187.0059 164.1700 349779.2407 0.0041 -0.5066 LDB: ============= START OF LOAD BALANCING ============== 21822 LDB: ============== END OF LOAD BALANCING =============== 21822 LDB: =============== DONE WITH MIGRATION ================ 21822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21822.4 LDB: Largest compute 2515 load 0.042966 is 13.0% of average load 0.329533 LDB: Average compute 0.012445 is 3.8% of average load 0.329533 LDB: TIME 21822.4 LOAD: AVG 0.329533 MAX 0.354312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21822.4 LOAD: AVG 0.329533 MAX 0.354312 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21822.4 LOAD: AVG 0.329533 MAX 0.348757 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21822.4 LDB: =============== DONE WITH MIGRATION ================ 21822.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40937000 -346.456 273.104 148.564 273.104 -296.977 -190.365 148.564 -190.365 -404.556 GPRESSURE: 40937000 -584.957 221.53 167.982 115.305 -33.8009 -131.259 245.982 28.9838 -356.361 PRESSAVG: 40937000 -2.85517 6.51334 37.2369 6.51334 51.8493 55.9508 37.2369 55.9508 0.144719 GPRESSAVG: 40937000 -3.87755 5.56893 36.8547 7.16218 53.108 57.5733 34.9357 56.7823 -0.336138 TIMING: 40937000 CPU: 21820.8, 0.00974567/step Wall: 21820.8, 0.00974567/step, 24.5347 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40937000 1883.4335 10494.1406 6901.9690 91.3638 -81214.2261 455.5915 0.0000 0.0000 24723.9706 -36663.7571 314.1954 -61387.7277 -36480.3349 312.3985 -349.3298 -325.0397 351716.3099 16.3796 16.2981 PRESSURE: 40937500 -608.296 -96.9732 -156.765 -96.9732 5.99519 184.114 -156.765 184.114 -301.725 GPRESSURE: 40937500 -625.403 -4.04734 -83.059 -239.499 63.339 124.813 -102.126 -148.245 -344.883 PRESSAVG: 40937500 -39.9088 -17.6066 -5.37271 -17.6066 42.452 71.0612 -5.37271 71.0612 8.48398 GPRESSAVG: 40937500 -39.7275 -17.0148 -5.67013 -18.9084 41.6778 70.9458 -5.13144 70.201 9.98963 TIMING: 40937500 CPU: 21825.6, 0.00963382/step Wall: 21825.6, 0.00963382/step, 24.2518 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40937500 1922.0299 10475.6262 6813.7305 84.8879 -81155.2372 385.7702 0.0000 0.0000 24284.2080 -37188.9845 308.6069 -61473.1925 -37024.2449 311.2150 -301.3419 -302.3157 351772.7513 3.6757 3.9800 PRESSURE: 40938000 229.615 -81.7712 1.85202 -81.7712 -408.713 -179.491 1.85202 -179.491 -79.2757 GPRESSURE: 40938000 271.593 -99.1348 -50.8442 -134.002 -377.616 -383.786 230.064 -162.45 -63.9223 PRESSAVG: 40938000 14.5341 -34.9895 1.90542 -34.9895 -13.7963 -21.1637 1.90542 -21.1637 31.5441 GPRESSAVG: 40938000 13.4251 -37.0231 -1.10837 -34.0899 -14.3213 -21.6916 3.55116 -20.7358 30.838 TIMING: 40938000 CPU: 21830.4, 0.00955671/step Wall: 21830.4, 0.00955671/step, 24.0564 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40938000 1896.1605 10493.4470 6859.1885 87.2023 -81249.9216 621.3045 0.0000 0.0000 24413.7108 -36878.9082 310.2526 -61292.6189 -36705.7550 309.9423 -86.1245 -56.6485 350419.0583 10.7606 9.9806 PRESSURE: 40938500 174.55 -28.7554 173.931 -28.7554 341.31 40.7575 173.931 40.7575 15.7236 GPRESSURE: 40938500 242.213 -100.406 69.6382 5.84533 360.344 73.3743 82.1231 34.3584 -35.4028 PRESSAVG: 40938500 -50.5758 -8.17059 27.0926 -8.17059 87.2804 6.01409 27.0926 6.01409 31.5965 GPRESSAVG: 40938500 -49.8143 -9.17501 26.2668 -6.50811 86.3251 6.50731 25.8089 7.40812 31.8256 TIMING: 40938500 CPU: 21835.2, 0.0095181/step Wall: 21835.2, 0.0095181/step, 23.9578 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40938500 1874.4323 10416.6161 6894.9456 92.5403 -81496.9005 636.9604 0.0000 0.0000 24399.6439 -37181.7620 310.0738 -61581.4059 -37004.5312 309.9074 177.1945 189.0512 349545.6472 22.7670 22.7788 LDB: ============= START OF LOAD BALANCING ============== 21837.4 LDB: ============== END OF LOAD BALANCING =============== 21837.4 LDB: =============== DONE WITH MIGRATION ================ 21837.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21837.7 LDB: Largest compute 2465 load 0.044674 is 13.5% of average load 0.330068 LDB: Average compute 0.012459 is 3.8% of average load 0.330068 LDB: TIME 21837.7 LOAD: AVG 0.330068 MAX 0.349468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21837.7 LOAD: AVG 0.330068 MAX 0.349468 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21837.7 LOAD: AVG 0.330068 MAX 0.349468 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21837.7 LDB: =============== DONE WITH MIGRATION ================ 21837.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40939000 273.682 126.399 36.0656 126.399 477.575 -323.018 36.0656 -323.018 -151.527 GPRESSURE: 40939000 237.582 204.209 16.1365 123.683 533.517 -187.451 228.565 -482.605 -36.1609 PRESSAVG: 40939000 37.3602 -46.2897 -24.7126 -46.2897 64.0165 -36.7257 -24.7126 -36.7257 23.135 GPRESSAVG: 40939000 37.5935 -46.2989 -24.5318 -45.5366 64.9338 -36.2231 -24.293 -36.781 22.2569 TIMING: 40939000 CPU: 21840, 0.00960374/step Wall: 21840, 0.00960375/step, 24.1721 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40939000 1927.6331 10407.3413 6937.5055 84.5213 -81673.0383 895.3307 0.0000 0.0000 24171.9585 -37248.7479 307.1804 -61420.7065 -37082.4460 309.7566 199.9101 244.9796 350717.9629 41.5039 41.5947 PRESSURE: 40939500 261.407 12.2999 192.58 12.2999 -843.957 145.255 192.58 145.255 2.90663 GPRESSURE: 40939500 265.124 197.693 152.524 92.3962 -735.777 -7.40488 185.502 75.503 -11.452 PRESSAVG: 40939500 70.8053 -14.1649 -40.3145 -14.1649 2.21151 -44.4413 -40.3145 -44.4413 20.0492 GPRESSAVG: 40939500 70.643 -15.9159 -38.6808 -11.8093 1.35214 -46.7476 -42.9904 -42.11 19.3938 TIMING: 40939500 CPU: 21844.8, 0.00956895/step Wall: 21844.8, 0.00956895/step, 24.0832 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40939500 1911.6785 10503.8845 6898.1624 94.4600 -81445.4956 498.0885 0.0000 0.0000 24359.9025 -37179.3193 309.5688 -61539.2218 -37006.6406 309.5943 -193.2142 -160.7017 349479.7672 31.0220 30.4630 PRESSURE: 40940000 345.566 40.7145 127.463 40.7145 18.0284 232.486 127.463 232.486 -251.893 GPRESSURE: 40940000 311.956 128.783 163.878 107.038 78.4205 203.989 -103.65 283.064 -174.281 PRESSAVG: 40940000 -28.1848 -32.8289 9.26394 -32.8289 29.0025 -29.219 9.26394 -29.219 9.15495 GPRESSAVG: 40940000 -29.125 -33.7154 9.87167 -32.7201 29.1849 -28.4874 8.93946 -29.4695 7.72886 TIMING: 40940000 CPU: 21849.6, 0.00965916/step Wall: 21849.6, 0.00965916/step, 24.3089 hours remaining, 3914.511719 MB of memory 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 1918.9077 10390.9452 6870.7786 101.2564 -81611.4143 730.6296 0.0000 0.0000 24358.4595 -37240.4374 309.5505 -61598.8969 -37062.5789 309.4999 37.2338 72.0318 349536.8623 3.3242 2.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40940000 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 LDB: ============= START OF LOAD BALANCING ============== 21852.8 LDB: ============== END OF LOAD BALANCING =============== 21852.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21852.8 LDB: ============= START OF LOAD BALANCING ============== 21853.2 LDB: Largest compute 2578 load 0.042540 is 12.9% of average load 0.330509 LDB: Average compute 0.012470 is 3.8% of average load 0.330509 LDB: TIME 21853.2 LOAD: AVG 0.330509 MAX 0.362014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21853.2 LOAD: AVG 0.330509 MAX 0.362014 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21853.2 LOAD: AVG 0.330509 MAX 0.349426 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21853.2 LDB: =============== DONE WITH MIGRATION ================ 21853.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40940500 122.972 164.986 166.047 164.986 -439.094 -38.5058 166.047 -38.5058 -26.4458 GPRESSURE: 40940500 89.3016 45.604 239.173 -111.494 -414.501 -15.276 81.5711 -142.328 25.8375 PRESSAVG: 40940500 -19.9136 30.381 31.6438 30.381 14.7351 -2.3642 31.6438 -2.3642 -3.85558 GPRESSAVG: 40940500 -18.9518 29.9154 31.5691 30.1221 14.7147 -0.247319 31.0476 -4.50018 -2.96612 TIMING: 40940500 CPU: 21854.4, 0.00966473/step Wall: 21854.4, 0.00966473/step, 24.3216 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40940500 1879.4578 10485.5618 6857.1337 76.8742 -81855.8770 766.8537 0.0000 0.0000 24123.6163 -37666.3795 306.5661 -61789.9958 -37492.0157 308.6865 -114.1894 -99.7872 350355.2050 -3.0114 -2.4011 PRESSURE: 40941000 254.15 -48.6019 332.093 -48.6019 -152.776 452.604 332.093 452.604 221.86 GPRESSURE: 40941000 62.4813 -118.677 263.228 -0.168703 61.3599 431.227 248.906 386.31 245.917 PRESSAVG: 40941000 30.2136 27.387 -12.2774 27.387 -26.1095 35.5735 -12.2774 35.5735 1.65745 GPRESSAVG: 40941000 30.6548 26.0472 -10.99 27.0933 -25.3944 34.3161 -13.3268 32.1665 1.359 TIMING: 40941000 CPU: 21859.2, 0.00960232/step Wall: 21859.2, 0.00960232/step, 24.1632 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40941000 1863.4664 10384.3125 6859.2200 89.0036 -81618.9792 805.0544 0.0000 0.0000 24334.2768 -37283.6454 309.2432 -61617.9223 -37110.8571 308.6249 107.7449 123.2527 348890.2803 1.9205 2.2064 PRESSURE: 40941500 246.413 71.5722 251.676 71.5722 266.074 261.525 251.676 261.525 -69.1704 GPRESSURE: 40941500 262.748 -118.226 150.983 -17.0624 206.283 227.539 225.53 365.894 28.6053 PRESSAVG: 40941500 -23.447 -5.18217 37.4321 -5.18217 59.6143 41.1162 37.4321 41.1162 22.2715 GPRESSAVG: 40941500 -22.6625 -7.62314 38.995 -5.38948 58.9564 40.4398 37.9891 40.3441 22.2891 TIMING: 40941500 CPU: 21864.1, 0.00979134/step Wall: 21864.1, 0.00979134/step, 24.6375 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40941500 1934.4737 10382.0474 6909.7759 93.3952 -81858.9476 836.8990 0.0000 0.0000 24314.1742 -37388.1821 308.9877 -61702.3564 -37212.0136 309.9838 147.7721 165.8787 349774.5562 19.4796 19.5277 LDB: ============= START OF LOAD BALANCING ============== 21868.2 LDB: ============== END OF LOAD BALANCING =============== 21868.2 LDB: =============== DONE WITH MIGRATION ================ 21868.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21868.6 LDB: Largest compute 109 load 0.044742 is 13.5% of average load 0.331004 LDB: Average compute 0.012488 is 3.8% of average load 0.331004 LDB: TIME 21868.6 LOAD: AVG 0.331004 MAX 0.365124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21868.6 LOAD: AVG 0.331004 MAX 0.365124 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21868.6 LOAD: AVG 0.331004 MAX 0.349916 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21868.6 LDB: =============== DONE WITH MIGRATION ================ 21868.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40942000 69.4589 7.66525 -170.746 7.66525 165.551 -53.6073 -170.746 -53.6073 173.863 GPRESSURE: 40942000 80.3915 35.9761 -159.801 -9.77764 231.359 -15.0019 -35.8041 -112.905 132.101 PRESSAVG: 40942000 8.68818 -32.0862 34.4967 -32.0862 -80.5987 7.00535 34.4967 7.00535 -9.76882 GPRESSAVG: 40942000 9.59395 -32.6259 33.6376 -31.2547 -78.4807 5.53528 34.9274 6.33639 -11.7222 TIMING: 40942000 CPU: 21869, 0.00969477/step Wall: 21869, 0.00969477/step, 24.3931 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40942000 1975.5835 10470.5187 6889.1661 83.1536 -81690.9039 795.3885 0.0000 0.0000 24185.9432 -37291.1504 307.3581 -61477.0936 -37115.2400 309.7228 136.2908 147.9504 349538.3467 -27.2265 -26.8696 PRESSURE: 40942500 346.71 78.4945 329.829 78.4945 -171.128 99.3919 329.829 99.3919 87.6758 GPRESSURE: 40942500 458.069 58.5114 205.982 151.886 -181.366 88.0089 388.927 -77.077 89.9308 PRESSAVG: 40942500 48.7877 11.1322 46.7004 11.1322 -25.145 -31.5609 46.7004 -31.5609 3.8027 GPRESSAVG: 40942500 49.9306 11.4677 45.6572 8.25501 -25.9972 -30.7366 44.2243 -31.275 4.05868 TIMING: 40942500 CPU: 21873.8, 0.00957823/step Wall: 21873.8, 0.00957823/step, 24.0986 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40942500 1899.0789 10448.4494 6911.9641 101.2215 -81764.4748 743.1859 0.0000 0.0000 24442.1988 -37218.3762 310.6146 -61660.5750 -37027.1099 310.2788 87.7524 122.2113 349863.4253 9.1485 9.3307 PRESSURE: 40943000 501.54 23.219 74.0759 23.219 -190.702 310.51 74.0759 310.51 -228.318 GPRESSURE: 40943000 443.302 -1.9361 -100.986 -5.14026 -239.707 296.797 120.357 157.048 -67.2315 PRESSAVG: 40943000 32.1405 -54.2037 23.6416 -54.2037 30.8716 -51.709 23.6416 -51.709 15.2851 GPRESSAVG: 40943000 32.0473 -53.9134 24.1043 -53.8405 31.4531 -53.0531 20.1732 -50.7759 16.1135 TIMING: 40943000 CPU: 21878.5, 0.0095878/step Wall: 21878.5, 0.0095878/step, 24.1213 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40943000 1960.5735 10519.4884 6867.8883 97.1703 -81548.4323 615.1214 0.0000 0.0000 24485.2390 -37002.9513 311.1616 -61488.1903 -36821.5347 310.9410 27.5070 45.4544 351271.1465 26.0991 26.5379 LDB: ============= START OF LOAD BALANCING ============== 21883.6 LDB: ============== END OF LOAD BALANCING =============== 21883.6 LDB: =============== DONE WITH MIGRATION ================ 21883.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21884 LDB: Largest compute 276 load 0.043608 is 13.2% of average load 0.330160 LDB: Average compute 0.012468 is 3.8% of average load 0.330160 LDB: TIME 21884 LOAD: AVG 0.33016 MAX 0.354667 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21884 LOAD: AVG 0.33016 MAX 0.354667 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21884 LOAD: AVG 0.33016 MAX 0.34948 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21884 LDB: =============== DONE WITH MIGRATION ================ 21884 Info: useSync: 1 useProxySync: 0 PRESSURE: 40943500 422.316 -224.123 -106.634 -224.123 -155.591 -136.278 -106.634 -136.278 -131.897 GPRESSURE: 40943500 337.476 -197.422 -173.538 -272.697 -108.474 -47.3687 45.9418 -69.2789 -96.053 PRESSAVG: 40943500 18.0795 -54.8363 66.1831 -54.8363 33.7794 67.6146 66.1831 67.6146 -11.6648 GPRESSAVG: 40943500 20.6556 -53.7863 65.772 -56.6574 32.2177 66.763 67.205 68.2714 -12.2185 TIMING: 40943500 CPU: 21883.4, 0.00962064/step Wall: 21883.4, 0.00962064/step, 24.2026 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40943500 1922.6187 10447.6778 6858.4998 87.8296 -81544.6547 673.8511 0.0000 0.0000 24620.7001 -36933.4777 312.8831 -61554.1778 -36748.1523 311.2000 44.9429 44.3163 349939.0225 13.3980 13.5516 PRESSURE: 40944000 238.067 24.3044 -222.075 24.3044 9.95441 -166.085 -222.075 -166.085 -376.249 GPRESSURE: 40944000 195.494 -14.1014 -107.654 90.1704 52.8376 32.6913 -173.841 -127.16 -247.506 PRESSAVG: 40944000 41.8516 -17.0331 36.1114 -17.0331 -66.8306 36.5014 36.1114 36.5014 10.2223 GPRESSAVG: 40944000 42.4264 -16.6715 37.4666 -16.0449 -67.1543 36.6114 35.398 38.4053 9.59631 TIMING: 40944000 CPU: 21888.2, 0.00967278/step Wall: 21888.2, 0.00967278/step, 24.3324 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40944000 1907.8315 10353.9500 6849.4519 81.5178 -81418.6612 687.5051 0.0000 0.0000 24290.7811 -37247.6237 308.6904 -61538.4049 -37076.6767 310.6113 -42.7423 0.2752 350355.4882 -4.9189 -5.0439 PRESSURE: 40944500 201.109 -6.54869 116.228 -6.54869 -69.4956 -258.329 116.228 -258.329 122.841 GPRESSURE: 40944500 161.038 -81.6384 123.346 -52.203 24.6364 -262.51 70.3736 -290.382 39.7962 PRESSAVG: 40944500 2.05201 -21.3506 29.9293 -21.3506 11.4251 3.42495 29.9293 3.42495 10.3211 GPRESSAVG: 40944500 1.3349 -21.4409 28.8788 -21.5948 10.5291 1.78056 29.6101 4.0064 9.80138 TIMING: 40944500 CPU: 21893, 0.00963627/step Wall: 21893, 0.00963627/step, 24.2392 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40944500 1893.6132 10364.4413 6926.3152 97.5614 -81465.4225 726.7920 0.0000 0.0000 24359.2805 -37097.4188 309.5609 -61456.6993 -36909.7868 308.8299 84.8180 75.1570 350156.3521 7.9327 7.2218 LDB: ============= START OF LOAD BALANCING ============== 21899.1 LDB: ============== END OF LOAD BALANCING =============== 21899.1 LDB: =============== DONE WITH MIGRATION ================ 21899.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21899.4 LDB: Largest compute 2578 load 0.043946 is 13.3% of average load 0.331173 LDB: Average compute 0.012445 is 3.8% of average load 0.331173 LDB: TIME 21899.5 LOAD: AVG 0.331173 MAX 0.357081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21899.5 LOAD: AVG 0.331173 MAX 0.357081 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21899.5 LOAD: AVG 0.331173 MAX 0.350057 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21899.5 LDB: =============== DONE WITH MIGRATION ================ 21899.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40945000 213.167 -93.1031 -214.74 -93.1031 242.858 102.415 -214.74 102.415 -204.468 GPRESSURE: 40945000 137.39 -248.072 -184.445 -48.3428 199.708 158.081 -26.6283 -141.57 -50.1186 PRESSAVG: 40945000 28.6113 3.50737 43.3666 3.50737 -76.2655 -8.18831 43.3666 -8.18831 19.166 GPRESSAVG: 40945000 28.3139 3.0046 43.2341 3.09355 -76.3256 -8.68059 42.8247 -7.35666 18.4333 TIMING: 40945000 CPU: 21897.9, 0.00968678/step Wall: 21897.9, 0.00968679/step, 24.365 hours remaining, 3914.511719 MB of memory 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 1896.5112 10471.1941 6889.1328 96.3893 -81227.3125 499.8050 0.0000 0.0000 24248.0709 -37126.2093 308.1476 -61374.2802 -36956.8601 309.2794 83.8527 95.6599 351479.8398 -9.4961 -9.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40945000 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: 40945500 -194.478 159.913 -7.33425 159.913 -733.124 -155.022 -7.33425 -155.022 328.671 GPRESSURE: 40945500 -170.641 -48.2464 -5.27272 291.106 -647.495 -262.961 -24.6755 -335.237 225.118 PRESSAVG: 40945500 -10.1337 -8.71609 -21.5988 -8.71609 -37.9757 23.0508 -21.5988 23.0508 11.4191 GPRESSAVG: 40945500 -10.2294 -8.29964 -21.9052 -7.39148 -38.1305 23.7172 -20.8157 23.4649 8.00701 TIMING: 40945500 CPU: 21902.7, 0.009751/step Wall: 21902.7, 0.009751/step, 24.5251 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40945500 1926.7909 10497.2889 6893.1719 90.6132 -81111.5816 465.6245 0.0000 0.0000 24263.5594 -36974.5326 308.3445 -61238.0921 -36801.7674 310.1204 -199.6435 -197.6727 350691.2723 -12.2301 -13.4510 PRESSURE: 40946000 462.093 32.3566 39.3682 32.3566 276.781 433.68 39.3682 433.68 -319.544 GPRESSURE: 40946000 389.081 118.49 95.8577 136.452 417.539 288.796 -70.5864 307.295 -264.999 PRESSAVG: 40946000 -22.2694 -2.30268 53.085 -2.30268 19.8622 41.7572 53.085 41.7572 -11.8054 GPRESSAVG: 40946000 -23.5839 -1.10426 53.9762 -2.39184 19.0251 42.5343 51.9951 40.2462 -12.2259 TIMING: 40946000 CPU: 21907.6, 0.00981674/step Wall: 21907.6, 0.00981674/step, 24.6891 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40946000 1885.9016 10436.4219 6891.3393 78.5751 -81262.6315 535.7914 0.0000 0.0000 24437.7526 -36996.8497 310.5581 -61434.6022 -36801.5058 311.0302 139.7767 180.5403 349733.2408 -4.7375 -5.5949 PRESSURE: 40946500 -184.305 -0.81948 325.775 -0.81948 -197.684 111.168 325.775 111.168 31.3617 GPRESSURE: 40946500 -234.707 -27.7836 295.325 -45.8103 -262.984 146.812 220.617 328.189 126.326 PRESSAVG: 40946500 47.9735 -36.2144 3.41349 -36.2144 -36.5065 12.8825 3.41349 12.8825 -15.8604 GPRESSAVG: 40946500 48.9126 -34.99 4.85317 -37.5952 -36.1815 14.4858 2.22867 13.9379 -17.5936 TIMING: 40946500 CPU: 21912.5, 0.00977474/step Wall: 21912.5, 0.00977474/step, 24.5821 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40946500 1914.9369 10467.0106 6905.6596 92.1353 -81259.4889 634.9293 0.0000 0.0000 24334.4553 -36910.3619 309.2454 -61244.8173 -36741.2310 310.5052 -116.8758 -123.7886 351179.1371 -1.4645 -1.6208 LDB: ============= START OF LOAD BALANCING ============== 21914.7 LDB: ============== END OF LOAD BALANCING =============== 21914.7 LDB: =============== DONE WITH MIGRATION ================ 21914.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21915.1 LDB: Largest compute 2557 load 0.043456 is 13.2% of average load 0.329706 LDB: Average compute 0.012408 is 3.8% of average load 0.329706 LDB: TIME 21915.1 LOAD: AVG 0.329706 MAX 0.352306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21915.1 LOAD: AVG 0.329706 MAX 0.352306 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21915.1 LOAD: AVG 0.329706 MAX 0.348293 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21915.1 LDB: =============== DONE WITH MIGRATION ================ 21915.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40947000 -551.978 141.395 -21.389 141.395 -98.4091 -129.936 -21.389 -129.936 -2.89422 GPRESSURE: 40947000 -395.742 123.235 -104.09 379.278 -123.76 52.9751 -262.003 -63.4592 -55.3375 PRESSAVG: 40947000 -84.6588 28.5446 29.0696 28.5446 30.4956 -34.6748 29.0696 -34.6748 -6.39113 GPRESSAVG: 40947000 -85.8533 29.7767 27.5967 28.7295 32.1412 -34.205 30.2524 -32.9758 -4.68518 TIMING: 40947000 CPU: 21917.4, 0.00970585/step Wall: 21917.4, 0.00970585/step, 24.4075 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40947000 1903.1627 10494.0778 6889.4459 85.8516 -81365.2100 466.2357 0.0000 0.0000 24587.5871 -36938.8493 312.4623 -61526.4364 -36748.6211 310.0396 -217.7606 -191.6130 349310.5270 -20.1848 -19.4658 PRESSURE: 40947500 244.539 135.61 -234.045 135.61 417.007 -38.2968 -234.045 -38.2968 559.085 GPRESSURE: 40947500 359.044 106.296 -132.937 110.616 317.888 -92.8572 -10.0378 4.27752 558.895 PRESSAVG: 40947500 5.6016 -0.105884 47.0323 -0.105884 -6.97502 35.4168 47.0323 35.4168 24.9607 GPRESSAVG: 40947500 7.26185 -2.53272 48.9768 -0.492943 -6.12477 35.9797 48.7323 31.8386 22.9877 TIMING: 40947500 CPU: 21922.2, 0.00963636/step Wall: 21922.2, 0.00963636/step, 24.2314 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40947500 1892.9159 10357.1359 6901.9093 96.8136 -81581.9123 759.5324 0.0000 0.0000 24413.8414 -37159.7638 310.2543 -61573.6052 -36984.4295 310.7844 406.8769 411.9423 350007.3709 7.8624 8.0416 PRESSURE: 40948000 -102.843 -103.065 -256.847 -103.065 3.76019 65.8057 -256.847 65.8057 281.825 GPRESSURE: 40948000 -150.481 -164.085 -260.682 -65.2456 141.102 45.6916 -170.913 -87.4586 227.822 PRESSAVG: 40948000 32.1338 -11.1067 -29.7864 -11.1067 9.73047 -0.369919 -29.7864 -0.369919 -12.9721 GPRESSAVG: 40948000 31.3813 -12.2993 -29.64 -11.8617 9.36556 -0.756408 -30.8873 1.01514 -12.3774 TIMING: 40948000 CPU: 21927, 0.00962069/step Wall: 21927, 0.00962069/step, 24.1907 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40948000 1920.5877 10521.5282 6925.2149 87.9991 -81551.3890 677.4278 0.0000 0.0000 24219.7149 -37198.9164 307.7873 -61418.6314 -37035.7668 309.2736 60.9139 72.8140 350033.9773 9.6307 9.4565 LDB: ============= START OF LOAD BALANCING ============== 21930.2 LDB: ============== END OF LOAD BALANCING =============== 21930.2 LDB: =============== DONE WITH MIGRATION ================ 21930.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21930.6 LDB: Largest compute 2578 load 0.044947 is 13.6% of average load 0.330027 LDB: Average compute 0.012445 is 3.8% of average load 0.330027 LDB: TIME 21930.6 LOAD: AVG 0.330027 MAX 0.3518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21930.6 LOAD: AVG 0.330027 MAX 0.3518 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21930.6 LOAD: AVG 0.330027 MAX 0.349636 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21930.6 LDB: =============== DONE WITH MIGRATION ================ 21930.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40948500 119.738 -223.788 -586.744 -223.788 49.3955 251.875 -586.744 251.875 874.306 GPRESSURE: 40948500 171.623 -142.995 -534.703 -29.6607 138.824 267.568 -380 246.776 827.545 PRESSAVG: 40948500 4.69114 37.4895 -28.9007 37.4895 -61.6678 -23.7206 -28.9007 -23.7206 41.5324 GPRESSAVG: 40948500 6.25406 38.2788 -30.0515 37.7495 -60.3433 -22.6717 -28.527 -24.1424 41.0541 TIMING: 40948500 CPU: 21931.9, 0.00978964/step Wall: 21931.9, 0.00978964/step, 24.6142 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40948500 1879.6041 10404.3376 6926.7999 102.2305 -81425.4603 615.3408 0.0000 0.0000 24458.8772 -37038.2703 310.8266 -61497.1475 -36854.7268 310.3860 347.8133 379.3308 349219.2791 -5.1481 -4.3450 PRESSURE: 40949000 -285.456 -22.6039 -102.903 -22.6039 -159.168 119.124 -102.903 119.124 -535.62 GPRESSURE: 40949000 -342.101 110.304 -96.4172 -62.6558 -67.1215 23.5848 -40.9207 198.147 -500.887 PRESSAVG: 40949000 -18.9796 -38.5723 53.1548 -38.5723 15.7845 -21.4522 53.1548 -21.4522 -3.72437 GPRESSAVG: 40949000 -16.6138 -37.95 54.8467 -38.1799 15.5893 -21.8675 52.7733 -19.4096 -3.58166 TIMING: 40949000 CPU: 21936.8, 0.00971497/step Wall: 21936.8, 0.00971497/step, 24.4251 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40949000 1908.4257 10457.2353 6883.3010 79.2246 -81309.5016 553.9653 0.0000 0.0000 24467.9777 -36959.3722 310.9422 -61427.3499 -36778.3083 311.5002 -326.7479 -303.3697 349849.4059 -2.3065 -1.5354 PRESSURE: 40949500 68.0065 195.406 264.596 195.406 -314.476 35.6379 264.596 35.6379 152.335 GPRESSURE: 40949500 204.781 215.83 379.602 198.623 -261.664 4.26029 156.206 -25.608 18.5871 PRESSAVG: 40949500 14.1577 -16.1197 -9.06997 -16.1197 -23.7785 -7.43751 -9.06997 -7.43751 25.3833 GPRESSAVG: 40949500 14.8924 -18.4145 -9.80005 -15.8549 -24.698 -7.64192 -8.27237 -8.43113 25.6368 TIMING: 40949500 CPU: 21941.6, 0.0097104/step Wall: 21941.6, 0.0097104/step, 24.4122 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40949500 1966.7621 10389.6440 6896.9248 89.5494 -81628.7307 857.3144 0.0000 0.0000 24334.0413 -37094.4949 309.2402 -61428.5361 -36916.9011 310.2649 -31.3784 -12.7653 351438.9380 5.2542 5.2771 LDB: ============= START OF LOAD BALANCING ============== 21945.7 LDB: ============== END OF LOAD BALANCING =============== 21945.7 LDB: =============== DONE WITH MIGRATION ================ 21945.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21946.1 LDB: Largest compute 2578 load 0.042600 is 12.9% of average load 0.330538 LDB: Average compute 0.012436 is 3.8% of average load 0.330538 LDB: TIME 21946.1 LOAD: AVG 0.330538 MAX 0.35859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21946.1 LOAD: AVG 0.330538 MAX 0.35859 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21946.1 LOAD: AVG 0.330538 MAX 0.349462 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21946.2 LDB: =============== DONE WITH MIGRATION ================ 21946.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40950000 -131.434 110.235 133.045 110.235 318.655 -9.22434 133.045 -9.22434 316.95 GPRESSURE: 40950000 24.5037 197.774 164.491 -6.8437 266.944 24.225 -26.8224 5.66748 279.915 PRESSAVG: 40950000 14.0701 4.0172 56.239 4.0172 -83.1376 -9.00318 56.239 -9.00318 -0.0266155 GPRESSAVG: 40950000 14.033 4.13634 55.7642 2.77655 -83.7027 -10.1447 56.4787 -7.77645 1.60524 TIMING: 40950000 CPU: 21946.5, 0.00970558/step Wall: 21946.5, 0.00970559/step, 24.3988 hours remaining, 3914.511719 MB of memory 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 1883.5669 10490.3061 6944.5293 95.9339 -81565.4516 699.7100 0.0000 0.0000 24411.0242 -37040.3811 310.2185 -61451.4054 -36854.6290 310.4974 168.0573 190.4543 350271.9429 -23.0314 -22.6882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40950000 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: 40950500 -632.885 155.495 373.682 155.495 -470.224 -106.06 373.682 -106.06 -275.855 GPRESSURE: 40950500 -651.446 195.32 405.138 121.818 -323.527 1.80325 347.76 -50.0931 -354.049 PRESSAVG: 40950500 6.96241 -19.0102 69.2944 -19.0102 -1.43023 -27.8331 69.2944 -27.8331 -16.0447 GPRESSAVG: 40950500 6.30844 -20.9659 69.2413 -18.9981 -1.06799 -29.0003 70.629 -26.7618 -15.9506 TIMING: 40950500 CPU: 21951.3, 0.00965609/step Wall: 21951.3, 0.00965609/step, 24.273 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40950500 1888.1955 10498.2632 6891.6219 81.9217 -81508.7907 464.6550 0.0000 0.0000 24319.9089 -37364.2245 309.0606 -61684.1335 -37202.0650 309.9232 -459.6549 -443.0074 348551.6001 -3.5042 -3.5700 PRESSURE: 40951000 -47.7188 27.7571 121.579 27.7571 528.618 -227.218 121.579 -227.218 181.81 GPRESSURE: 40951000 37.9899 -108.071 137.858 159.711 496.058 -167.995 -27.6082 -177.691 213.727 PRESSAVG: 40951000 12.0893 -10.0022 97.3254 -10.0022 -40.4884 -15.3652 97.3254 -15.3652 23.1607 GPRESSAVG: 40951000 14.9217 -10.1479 96.5143 -8.81152 -40.8598 -16.2212 96.2024 -14.1309 22.3509 TIMING: 40951000 CPU: 21956.1, 0.00967757/step Wall: 21956.1, 0.00967757/step, 24.3256 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40951000 1860.7547 10477.7550 6900.0828 90.2850 -81599.0437 598.1005 0.0000 0.0000 24258.9568 -37413.1088 308.2860 -61672.0656 -37233.9554 308.8920 220.9031 249.2583 347948.5476 -1.7461 -1.1957 LDB: ============= START OF LOAD BALANCING ============== 21961.2 LDB: ============== END OF LOAD BALANCING =============== 21961.2 LDB: =============== DONE WITH MIGRATION ================ 21961.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21961.6 LDB: Largest compute 78 load 0.045549 is 13.8% of average load 0.330929 LDB: Average compute 0.012523 is 3.8% of average load 0.330929 LDB: TIME 21961.6 LOAD: AVG 0.330929 MAX 0.357847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21961.6 LOAD: AVG 0.330929 MAX 0.357847 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21961.6 LOAD: AVG 0.330929 MAX 0.350589 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21961.6 LDB: =============== DONE WITH MIGRATION ================ 21961.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40951500 237.367 -159.171 -50.6674 -159.171 325.187 345.492 -50.6674 345.492 139.438 GPRESSURE: 40951500 93.5742 15.4262 -39.8709 -212.875 384.018 52.0668 15.9949 360.636 220.718 PRESSAVG: 40951500 -3.91418 29.0839 100.09 29.0839 8.96599 -12.5744 100.09 -12.5744 16.8198 GPRESSAVG: 40951500 -5.1746 26.4947 102.507 28.5478 10.4257 -12.0553 100.061 -14.727 14.7775 TIMING: 40951500 CPU: 21961, 0.00969522/step Wall: 21961, 0.00969522/step, 24.3687 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40951500 1906.3613 10503.9926 6872.3921 81.6771 -81813.0143 743.3336 0.0000 0.0000 24446.6435 -37258.6142 310.6711 -61705.2577 -37080.2673 308.1715 233.9976 232.7699 349273.7990 7.2905 6.6762 PRESSURE: 40952000 307.273 125.29 -191.403 125.29 -386.474 -107.137 -191.403 -107.137 -154.556 GPRESSURE: 40952000 200.951 53.2973 -19.2763 15.3128 -481.538 39.5634 -219.114 -206.581 84.9235 PRESSAVG: 40952000 -7.65256 37.4205 1.65272 37.4205 12.1749 11.3191 1.65272 11.3191 38.7118 GPRESSAVG: 40952000 -8.302 37.5851 0.357768 35.1251 10.305 9.72108 0.806414 10.615 39.2493 TIMING: 40952000 CPU: 21965.8, 0.00964061/step Wall: 21965.8, 0.00964061/step, 24.2301 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40952000 1949.6191 10521.3866 6925.7753 89.1679 -81370.1388 623.2312 0.0000 0.0000 24364.0562 -36896.9026 309.6216 -61260.9587 -36718.7257 310.0661 -77.9188 -65.2214 350415.0105 14.4114 13.7508 PRESSURE: 40952500 285.876 -230.633 -182.615 -230.633 -51.0115 59.5534 -182.615 59.5534 467.208 GPRESSURE: 40952500 136.075 -223.036 -145.358 -260.415 103.891 -18.6263 -51.4929 -68.5403 544.772 PRESSAVG: 40952500 21.8535 30.2565 18.5121 30.2565 66.299 2.51692 18.5121 2.51692 5.96874 GPRESSAVG: 40952500 22.4054 28.8477 22.1336 30.458 65.9737 4.71533 17.6393 0.738751 5.10762 TIMING: 40952500 CPU: 21970.6, 0.00961089/step Wall: 21970.6, 0.00961089/step, 24.154 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40952500 1885.4555 10465.6763 6885.9845 77.5839 -81297.6090 471.3080 0.0000 0.0000 24357.0453 -37154.5555 309.5325 -61511.6008 -36986.3664 310.4409 234.0242 261.5794 350328.5450 31.3737 31.1622 LDB: ============= START OF LOAD BALANCING ============== 21976.6 LDB: ============== END OF LOAD BALANCING =============== 21976.6 LDB: =============== DONE WITH MIGRATION ================ 21976.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21977 LDB: Largest compute 2515 load 0.042090 is 12.7% of average load 0.331463 LDB: Average compute 0.012518 is 3.8% of average load 0.331463 LDB: TIME 21977 LOAD: AVG 0.331463 MAX 0.354959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21977 LOAD: AVG 0.331463 MAX 0.354959 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21977 LOAD: AVG 0.331463 MAX 0.350867 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21977 LDB: =============== DONE WITH MIGRATION ================ 21977 Info: useSync: 1 useProxySync: 0 PRESSURE: 40953000 -242.834 268.002 -2.12758 268.002 -585.405 -592.675 -2.12758 -592.675 348.062 GPRESSURE: 40953000 -260.515 358.927 -6.36043 123.435 -456.064 -543.046 254.398 -460.194 286.267 PRESSAVG: 40953000 -61.5216 -16.6319 50.8767 -16.6319 96.5712 -0.430084 50.8767 -0.430084 -3.60913 GPRESSAVG: 40953000 -60.1083 -17.243 49.8719 -16.4448 95.5904 0.378341 49.5394 -0.743814 -1.82575 TIMING: 40953000 CPU: 21975.4, 0.00962194/step Wall: 21975.4, 0.00962194/step, 24.1805 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40953000 1877.2264 10435.5559 6881.1742 105.6800 -81113.4629 371.4351 0.0000 0.0000 24181.5847 -37260.8067 307.3027 -61442.3913 -37088.9320 309.7000 -160.0591 -143.4371 351165.8245 10.4802 11.2188 PRESSURE: 40953500 -355.439 -402.174 -72.3718 -402.174 -409.298 1.14133 -72.3718 1.14133 155.841 GPRESSURE: 40953500 -304.507 -147.276 -101.051 -303.237 -368.145 -47.2245 -106.985 24.8207 121.92 PRESSAVG: 40953500 -70.3765 23.3351 -39.5411 23.3351 1.1107 17.0614 -39.5411 17.0614 -25.157 GPRESSAVG: 40953500 -68.7087 22.8243 -38.7814 22.782 1.21194 16.7172 -40.0771 16.7484 -24.5098 TIMING: 40953500 CPU: 21980.2, 0.00962758/step Wall: 21980.2, 0.00962758/step, 24.1933 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40953500 1900.2804 10387.7580 6862.8240 97.1403 -81504.0514 428.7450 0.0000 0.0000 24395.4711 -37431.8325 310.0208 -61827.3036 -37252.5037 308.0720 -202.9653 -183.5771 350630.3714 -31.4743 -30.6688 PRESSURE: 40954000 -195.504 -89.0569 -1.19066 -89.0569 -315.682 258.281 -1.19066 258.281 -505.378 GPRESSURE: 40954000 -122.919 -134.779 -111.526 -41.6219 -425.4 119.197 104.223 151.073 -363.873 PRESSAVG: 40954000 40.7575 79.7334 6.66002 79.7334 -10.0135 -3.61415 6.66002 -3.61415 11.0118 GPRESSAVG: 40954000 43.5356 79.9 7.35007 78.2023 -11.387 -2.98858 6.92897 -3.37361 10.3329 TIMING: 40954000 CPU: 21985, 0.00961082/step Wall: 21985, 0.00961082/step, 24.1499 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40954000 1946.8565 10350.8077 6876.5631 81.8870 -81189.5733 483.2948 0.0000 0.0000 24501.6938 -36948.4705 311.3707 -61450.1642 -36764.3635 310.2284 -338.8544 -304.0639 351521.7105 13.9186 14.1605 PRESSURE: 40954500 -224.179 19.8497 -123.738 19.8497 -314.61 -163.803 -123.738 -163.803 -189.21 GPRESSURE: 40954500 -305.802 -72.6265 -199.661 46.25 -283.407 -113.754 154.618 -61.8299 -88.5065 PRESSAVG: 40954500 -44.8996 21.0384 28.2033 21.0384 4.84385 -61.9931 28.2033 -61.9931 -13.2927 GPRESSAVG: 40954500 -45.3308 21.6689 26.7597 23.1103 4.44339 -59.4892 28.2265 -61.702 -12.7958 TIMING: 40954500 CPU: 21989.9, 0.00967354/step Wall: 21989.9, 0.00967354/step, 24.3061 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40954500 1908.0764 10515.8077 6895.2424 88.9338 -81543.6784 869.0741 0.0000 0.0000 24545.9297 -36720.6143 311.9329 -61266.5440 -36550.7971 310.9531 -242.6660 -225.9050 350893.9524 -17.7828 -17.8944 LDB: ============= START OF LOAD BALANCING ============== 21992.1 LDB: ============== END OF LOAD BALANCING =============== 21992.1 LDB: =============== DONE WITH MIGRATION ================ 21992.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21992.5 LDB: Largest compute 78 load 0.049715 is 15.0% of average load 0.330441 LDB: Average compute 0.012432 is 3.8% of average load 0.330441 LDB: TIME 21992.5 LOAD: AVG 0.330441 MAX 0.362479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 21992.5 LOAD: AVG 0.330441 MAX 0.362479 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 21992.5 LOAD: AVG 0.330441 MAX 0.349726 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 21992.5 LDB: =============== DONE WITH MIGRATION ================ 21992.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40955000 WRITING COORDINATES TO RESTART FILE AT STEP 40955000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40955000 30.7944 100.327 -364.339 100.327 163.256 -135.722 -364.339 -135.722 -13.6098 GPRESSURE: 40955000 -5.34005 -33.4235 -451.851 -8.61676 151.512 -31.7689 -354.125 67.8016 143.802 PRESSAVG: 40955000 -20.8917 15.3153 -5.2587 15.3153 26.4405 -18.0103 -5.2587 -18.0103 17.2004 GPRESSAVG: 40955000 -22.5449 14.5263 -3.74976 14.803 28.4122 -17.2874 -7.58255 -17.6634 17.9469 TIMING: 40955000 CPU: 21994.7, 0.00967702/step Wall: 21994.7, 0.00967702/step, 24.3135 hours remaining, 3914.511719 MB of memory 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 1914.4865 10496.7188 6888.4682 88.7130 -81374.7854 669.0097 0.0000 0.0000 24233.2121 -37084.1773 307.9588 -61317.3894 -36904.4059 310.8983 60.1469 96.6583 349543.0935 7.5831 7.9381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40955000 WRITING VELOCITIES TO RESTART FILE AT STEP 40955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40955500 -134.134 5.37971 295.078 5.37971 650.118 -148.298 295.078 -148.298 -94.5822 GPRESSURE: 40955500 68.2619 146.082 91.8309 204.053 502.087 -107.95 126.43 -149.008 -51.3639 PRESSAVG: 40955500 -71.5227 30.9362 48.9603 30.9362 22.8352 -25.3961 48.9603 -25.3961 37.5916 GPRESSAVG: 40955500 -70.0182 32.724 46.537 31.2987 22.4289 -26.4114 47.9362 -24.8346 38.0207 TIMING: 40955500 CPU: 21999.5, 0.00956846/step Wall: 21999.5, 0.00956846/step, 24.0394 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40955500 1831.1267 10455.1922 6889.4919 92.5376 -81033.8790 516.5187 0.0000 0.0000 24518.2995 -36730.7124 311.5817 -61249.0119 -36556.7486 311.2245 140.4670 172.9950 351113.9380 -3.6986 -3.1895 PRESSURE: 40956000 -196.19 -50.7092 277.693 -50.7092 -164.836 -118.478 277.693 -118.478 297.151 GPRESSURE: 40956000 -307.441 -32.7682 329.412 -61.9659 68.7556 -151.118 205.923 -289.061 241.406 PRESSAVG: 40956000 -53.7598 54.7187 29.0866 54.7187 -5.40441 -13.0965 29.0866 -13.0965 -20.8914 GPRESSAVG: 40956000 -52.7499 53.8953 28.6352 54.4959 -4.33934 -15.6773 30.434 -12.7114 -21.6185 TIMING: 40956000 CPU: 22004.3, 0.00955388/step Wall: 22004.3, 0.00955388/step, 24.0015 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40956000 1872.2787 10508.8700 6920.9056 74.9283 -81423.3802 518.9013 0.0000 0.0000 24481.6217 -37045.8747 311.1156 -61527.4964 -36866.2939 310.4443 -21.2916 0.9068 350851.8913 -26.6852 -26.2359 LDB: ============= START OF LOAD BALANCING ============== 22007.4 LDB: ============== END OF LOAD BALANCING =============== 22007.4 LDB: =============== DONE WITH MIGRATION ================ 22007.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22007.8 LDB: Largest compute 78 load 0.046526 is 14.0% of average load 0.331645 LDB: Average compute 0.012515 is 3.8% of average load 0.331645 LDB: TIME 22007.8 LOAD: AVG 0.331645 MAX 0.356451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22007.8 LOAD: AVG 0.331645 MAX 0.356451 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22007.8 LOAD: AVG 0.331645 MAX 0.351047 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22007.8 LDB: =============== DONE WITH MIGRATION ================ 22007.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40956500 433.348 102.589 84.2733 102.589 285.421 -519.911 84.2733 -519.911 558.825 GPRESSURE: 40956500 481.366 153.991 3.86319 202.254 373.429 -226.411 229.079 -463.122 540.553 PRESSAVG: 40956500 -8.43022 -31.9346 52.8789 -31.9346 22.9781 61.4147 52.8789 61.4147 -18.4652 GPRESSAVG: 40956500 -8.4085 -31.6477 52.9918 -30.6007 21.9678 63.526 52.3776 64.0413 -19.0659 TIMING: 40956500 CPU: 22009.1, 0.0096464/step Wall: 22009.1, 0.0096464/step, 24.2326 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40956500 1859.4850 10400.0733 6935.7757 94.8331 -81631.0724 820.5288 0.0000 0.0000 24423.2356 -37097.1409 310.3737 -61520.3765 -36923.3577 310.4551 425.8647 465.1162 348564.4645 -1.3058 -1.8355 PRESSURE: 40957000 95.1455 -250.888 124.843 -250.888 492.703 111.551 124.843 111.551 70.8413 GPRESSURE: 40957000 142.884 -225.918 -43.0876 -264.584 496.578 79.2923 262.537 -41.6261 80.664 PRESSAVG: 40957000 16.5446 33.8803 88.936 33.8803 7.40255 -9.3683 88.936 -9.3683 -2.44024 GPRESSAVG: 40957000 16.5304 34.4713 87.8553 33.7728 7.52502 -9.2116 89.8244 -10.5239 -2.62079 TIMING: 40957000 CPU: 22013.9, 0.00958726/step Wall: 22013.9, 0.00958726/step, 24.0827 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40957000 1919.0098 10403.5594 6884.4612 80.8797 -81384.1702 523.6906 0.0000 0.0000 24290.1326 -37282.4369 308.6822 -61572.5695 -37099.3166 309.8234 219.5632 240.0420 349505.7955 7.1690 7.1449 PRESSURE: 40957500 -280.826 67.7441 65.9935 67.7441 17.6181 165.485 65.9935 165.485 -519.88 GPRESSURE: 40957500 -348.513 282.089 39.8933 149.159 69.0908 178.063 -146.194 227.388 -387.548 PRESSAVG: 40957500 -53.8973 -34.9915 27.534 -34.9915 -17.1553 -21.4777 27.534 -21.4777 29.1028 GPRESSAVG: 40957500 -53.3097 -35.7793 26.7934 -32.9443 -18.4708 -22.4586 25.4007 -23.2872 30.8195 TIMING: 40957500 CPU: 22018.7, 0.0095752/step Wall: 22018.7, 0.0095752/step, 24.051 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40957500 1928.6670 10515.8459 6892.4590 95.7005 -81491.9301 669.3275 0.0000 0.0000 24235.8992 -37154.0310 307.9930 -61389.9302 -36980.6116 308.7052 -261.0293 -222.3235 350705.0359 -13.9833 -13.6537 LDB: ============= START OF LOAD BALANCING ============== 22022.8 LDB: ============== END OF LOAD BALANCING =============== 22022.8 LDB: =============== DONE WITH MIGRATION ================ 22022.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22023.2 LDB: Largest compute 78 load 0.046006 is 13.9% of average load 0.330199 LDB: Average compute 0.012477 is 3.8% of average load 0.330199 LDB: TIME 22023.2 LOAD: AVG 0.330199 MAX 0.35322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22023.2 LOAD: AVG 0.330199 MAX 0.35322 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22023.2 LOAD: AVG 0.330199 MAX 0.348472 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22023.2 LDB: =============== DONE WITH MIGRATION ================ 22023.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40958000 247.018 -588.97 54.6258 -588.97 114.969 191.29 54.6258 191.29 288.683 GPRESSURE: 40958000 215.586 -422.97 220.886 -565.193 149.574 559.296 10.5397 59.8828 366.721 PRESSAVG: 40958000 -11.5268 -7.64417 21.9766 -7.64417 5.39051 57.0738 21.9766 57.0738 -1.49886 GPRESSAVG: 40958000 -12.309 -6.38568 20.1336 -9.33971 3.59081 58.7848 23.7786 57.7887 -1.2981 TIMING: 40958000 CPU: 22023.5, 0.00958266/step Wall: 22023.5, 0.00958266/step, 24.0685 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40958000 1861.0659 10476.6578 6872.3468 97.5816 -81778.7924 762.6790 0.0000 0.0000 24318.4461 -37390.0151 309.0420 -61708.4613 -37216.1615 310.0129 216.8903 243.9601 350866.5136 -2.5451 -3.3388 PRESSURE: 40958500 -101.827 442.386 -102.631 442.386 350.584 -226.854 -102.631 -226.854 141.557 GPRESSURE: 40958500 -80.8272 394.069 -60.252 217.815 299.977 -134.361 -260.879 -118.182 185.06 PRESSAVG: 40958500 -63.2672 30.2267 -68.3091 30.2267 50.0343 77.8403 -68.3091 77.8403 -11.3452 GPRESSAVG: 40958500 -63.896 29.777 -66.8741 29.2921 51.1981 77.4859 -70.3326 79.1795 -11.5705 TIMING: 40958500 CPU: 22028.3, 0.00961706/step Wall: 22028.3, 0.00961706/step, 24.1535 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40958500 1869.1171 10335.2630 6864.2649 82.9254 -81689.1521 707.8611 0.0000 0.0000 24394.1083 -37435.6124 310.0035 -61829.7207 -37252.7813 308.6254 130.1046 134.7365 349746.4721 -8.1927 -8.0895 PRESSURE: 40959000 -205.642 240.321 -33.8937 240.321 -288.235 33.9966 -33.8937 33.9966 -62.1209 GPRESSURE: 40959000 16.8074 292.108 104.914 60.2945 -378.44 120.146 -3.24964 -46.635 -129.529 PRESSAVG: 40959000 8.31232 48.4188 -60.7044 48.4188 13.1889 9.65935 -60.7044 9.65935 43.0564 GPRESSAVG: 40959000 9.23458 48.3113 -62.6714 48.4447 11.5796 7.05752 -57.7296 11.1217 42.6561 TIMING: 40959000 CPU: 22033.1, 0.00962836/step Wall: 22033.1, 0.00962836/step, 24.1805 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40959000 1943.3064 10542.1404 6884.1101 90.5488 -81497.0577 690.6813 0.0000 0.0000 24399.5261 -36946.7447 310.0724 -61346.2708 -36765.4815 309.7490 -185.3328 -163.7204 350205.4952 21.5192 21.1568 LDB: ============= START OF LOAD BALANCING ============== 22038.2 LDB: ============== END OF LOAD BALANCING =============== 22038.2 LDB: =============== DONE WITH MIGRATION ================ 22038.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22038.6 LDB: Largest compute 78 load 0.045488 is 13.8% of average load 0.329765 LDB: Average compute 0.012490 is 3.8% of average load 0.329765 LDB: TIME 22038.6 LOAD: AVG 0.329765 MAX 0.361021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22038.6 LOAD: AVG 0.329765 MAX 0.361021 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22038.6 LOAD: AVG 0.329765 MAX 0.348619 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22038.6 LDB: =============== DONE WITH MIGRATION ================ 22038.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40959500 -257.845 -32.5901 193.114 -32.5901 -110.619 40.8963 193.114 40.8963 -170.694 GPRESSURE: 40959500 -184.072 -57.5191 163.138 79.8939 -156.316 195.06 396.662 -57.5178 -143.886 PRESSAVG: 40959500 -38.3451 13.5114 14.4238 13.5114 13.7026 -26.3103 14.4238 -26.3103 -4.54778 GPRESSAVG: 40959500 -36.8222 14.044 13.6314 13.7623 14.61 -25.851 13.5024 -27.0956 -4.60929 TIMING: 40959500 CPU: 22037.9, 0.00970113/step Wall: 22037.9, 0.00970113/step, 24.362 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40959500 1930.4605 10535.5908 6881.6645 94.4548 -81824.2780 685.6664 0.0000 0.0000 24474.6612 -37221.7799 311.0272 -61696.4411 -37040.3851 310.9459 -179.7195 -161.4247 350946.2618 -9.7301 -8.9405 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 74.5867 76.5402 -240.295 76.5402 164.833 -77.3412 -240.295 -77.3412 64.9324 GPRESSURE: 40960000 151.19 -160.049 -209.852 5.57975 137.992 -60.9594 -150.165 19.0992 99.3162 PRESSAVG: 40960000 13.0888 -32.2939 27.1673 -32.2939 12.2049 3.92989 27.1673 3.92989 -5.9825 GPRESSAVG: 40960000 12.8759 -32.2182 26.6376 -34.1817 12.1697 5.18057 27.0858 2.76572 -7.48745 TIMING: 40960000 CPU: 22042.8, 0.00963716/step Wall: 22042.8, 0.00963717/step, 24.2 hours remaining, 3914.511719 MB of memory 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 1885.9051 10484.1249 6862.0520 90.0899 -81498.8916 546.1906 0.0000 0.0000 24447.0637 -37183.4652 310.6765 -61630.5290 -37002.7582 310.3050 101.4506 129.4996 350321.4887 6.4371 5.8527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40960000 PRESSURE: 40960500 -698.823 -49.0054 248.338 -49.0054 -673.016 179.337 248.338 179.337 -344.575 GPRESSURE: 40960500 -564.011 -103.362 168.435 -8.62108 -756.066 18.8705 220.385 266.996 -351.108 PRESSAVG: 40960500 -0.306022 63.6121 -39.7091 63.6121 38.8334 -2.96414 -39.7091 -2.96414 4.32454 GPRESSAVG: 40960500 0.281217 65.7633 -39.8971 64.3517 37.6067 -2.0165 -40.2816 -4.9983 4.34509 TIMING: 40960500 CPU: 22047.6, 0.00972782/step Wall: 22047.6, 0.00972782/step, 24.4263 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40960500 1959.6126 10483.7500 6958.3117 89.5721 -81200.7224 500.9285 0.0000 0.0000 24366.4958 -36842.0516 309.6526 -61208.5474 -36665.7599 310.9633 -572.1378 -557.0615 351156.0273 14.2840 14.0777 LDB: ============= START OF LOAD BALANCING ============== 22053.7 LDB: ============== END OF LOAD BALANCING =============== 22053.7 LDB: =============== DONE WITH MIGRATION ================ 22053.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22054.1 LDB: Largest compute 2577 load 0.043390 is 13.2% of average load 0.329860 LDB: Average compute 0.012449 is 3.8% of average load 0.329860 LDB: TIME 22054.1 LOAD: AVG 0.32986 MAX 0.352317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22054.1 LOAD: AVG 0.32986 MAX 0.352317 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22054.1 LOAD: AVG 0.32986 MAX 0.348751 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22054.1 LDB: =============== DONE WITH MIGRATION ================ 22054.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 40961000 -183.675 -108.273 162.519 -108.273 40.6249 -431.489 162.519 -431.489 64.773 GPRESSURE: 40961000 121.028 -123.527 -26.9944 -200.28 -109.918 -311.695 195.411 -416.428 -102.535 PRESSAVG: 40961000 -34.476 50.9496 21.4765 50.9496 49.8204 23.4066 21.4765 23.4066 28.0585 GPRESSAVG: 40961000 -35.289 48.5971 19.819 52.7251 50.9361 21.8415 23.466 23.6139 27.9687 TIMING: 40961000 CPU: 22052.5, 0.00968415/step Wall: 22052.5, 0.00968416/step, 24.3153 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40961000 1932.1398 10441.2111 6943.7673 80.2213 -81422.1895 554.0808 0.0000 0.0000 24302.2785 -37168.4908 308.8365 -61470.7693 -36992.5963 311.0319 -26.0923 -30.4749 349796.6350 14.4676 14.5386 PRESSURE: 40961500 90.6897 148.067 270.736 148.067 363.285 303.247 270.736 303.247 558.533 GPRESSURE: 40961500 220.454 36.845 311.279 88.7942 331.512 281.824 319.011 204.385 463.842 PRESSAVG: 40961500 11.9213 -21.329 -0.836903 -21.329 -52.1823 -6.34651 -0.836903 -6.34651 -5.1937 GPRESSAVG: 40961500 10.7952 -23.4556 -1.15025 -20.2169 -53.4243 -6.4282 -1.52669 -5.8487 -3.50811 TIMING: 40961500 CPU: 22057.3, 0.00958523/step Wall: 22057.3, 0.00958523/step, 24.0656 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40961500 1928.2186 10602.0384 6939.1469 100.4608 -81835.8707 804.2202 0.0000 0.0000 24587.8231 -36873.9627 312.4653 -61461.7858 -36692.2026 311.2168 337.5025 338.6024 348783.0056 -15.1515 -15.3791 PRESSURE: 40962000 321.358 -195.157 -22.7002 -195.157 404.593 -11.0569 -22.7002 -11.0569 412.628 GPRESSURE: 40962000 282.129 -325.312 32.1447 -178.59 500.64 -14.5763 109.058 98.3346 496.286 PRESSAVG: 40962000 -75.6906 36.0621 2.1538 36.0621 -1.98707 -25.7447 2.1538 -25.7447 8.57579 GPRESSAVG: 40962000 -75.8006 38.4526 2.45974 35.8716 -3.01019 -26.6842 3.20337 -27.1297 9.44277 TIMING: 40962000 CPU: 22062.1, 0.00960166/step Wall: 22062.1, 0.00960166/step, 24.1055 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40962000 1967.3073 10549.6349 6871.2042 93.2516 -81510.4026 753.3544 0.0000 0.0000 24353.7813 -36921.8690 309.4910 -61275.6502 -36745.6698 311.1002 379.5262 426.3518 349684.8801 -23.0340 -23.1227 PRESSURE: 40962500 -394.697 -9.00789 169.203 -9.00789 54.2154 10.5652 169.203 10.5652 -392.425 GPRESSURE: 40962500 -524.304 9.16021 173.428 -22.5145 16.1646 -37.5426 137.469 3.03845 -176.442 PRESSAVG: 40962500 -27.4064 70.0702 -31.0568 70.0702 98.2264 14.0808 -31.0568 14.0808 -0.552357 GPRESSAVG: 40962500 -27.672 70.1733 -33.1793 67.5135 98.7412 11.3681 -33.4014 13.8038 -0.187306 TIMING: 40962500 CPU: 22066.9, 0.00964829/step Wall: 22066.9, 0.00964828/step, 24.2212 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40962500 1897.7425 10454.3943 6870.0284 95.9401 -81399.8799 617.4484 0.0000 0.0000 24373.3122 -37091.0139 309.7392 -61464.3261 -36909.3982 310.6526 -244.3020 -228.1937 350640.3949 23.4225 23.6273 LDB: ============= START OF LOAD BALANCING ============== 22069.1 LDB: ============== END OF LOAD BALANCING =============== 22069.1 LDB: =============== DONE WITH MIGRATION ================ 22069.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22069.5 LDB: Largest compute 113 load 0.042399 is 12.8% of average load 0.330915 LDB: Average compute 0.012426 is 3.8% of average load 0.330915 LDB: TIME 22069.5 LOAD: AVG 0.330915 MAX 0.356057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22069.5 LOAD: AVG 0.330915 MAX 0.356057 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22069.5 LOAD: AVG 0.330915 MAX 0.350127 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22069.5 LDB: =============== DONE WITH MIGRATION ================ 22069.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40963000 -75.5524 -70.9146 137.892 -70.9146 8.4228 204.264 137.892 204.264 -184.662 GPRESSURE: 40963000 108.972 17.5099 -30.373 -131.582 -87.75 159.586 137.809 274.344 -227.738 PRESSAVG: 40963000 -45.2398 16.7038 -36.3935 16.7038 4.98682 -2.8666 -36.3935 -2.8666 9.97843 GPRESSAVG: 40963000 -43.6795 16.7373 -35.6275 19.6971 5.24964 -3.90165 -36.1496 -5.30561 9.71423 TIMING: 40963000 CPU: 22071.7, 0.00959369/step Wall: 22071.7, 0.00959369/step, 24.0828 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40963000 1929.8467 10527.8288 6839.6454 85.7575 -81492.3966 588.4678 0.0000 0.0000 24431.6201 -37089.2303 310.4802 -61520.8504 -36916.3734 310.1594 -83.9307 -68.8388 351252.7398 -10.0915 -9.5719 PRESSURE: 40963500 -306.416 151.676 -348.828 151.676 217.541 101.959 -348.828 101.959 -22.4056 GPRESSURE: 40963500 -229.294 175.879 -369.651 218.703 232.039 90.4388 -162.545 118.392 -116.281 PRESSAVG: 40963500 -17.601 39.9091 -12.9475 39.9091 41.4337 -13.0713 -12.9475 -13.0713 -25.8549 GPRESSAVG: 40963500 -16.5707 40.1174 -12.5108 40.5112 41.1877 -13.1818 -13.8375 -14.5757 -24.3442 TIMING: 40963500 CPU: 22076.5, 0.00959252/step Wall: 22076.5, 0.00959252/step, 24.0786 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40963500 1964.0219 10479.3483 6926.6870 82.9093 -81430.5611 578.9687 0.0000 0.0000 24480.0656 -36918.5603 311.0959 -61398.6259 -36734.3573 310.4616 -37.0935 -37.8457 350072.4657 -0.6741 0.0909 PRESSURE: 40964000 -307.44 -45.0412 268.063 -45.0412 3.04625 203.634 268.063 203.634 21.4078 GPRESSURE: 40964000 -233.093 93.2861 286.835 -61.5728 117.982 29.8012 294.876 202.048 -9.74202 PRESSAVG: 40964000 -41.8989 6.32903 -11.5867 6.32903 45.913 -11.677 -11.5867 -11.677 9.31563 GPRESSAVG: 40964000 -40.8891 6.39972 -13.954 4.83518 45.3848 -10.7066 -11.1868 -10.868 10.9442 TIMING: 40964000 CPU: 22081.3, 0.00958364/step Wall: 22081.3, 0.00958364/step, 24.0549 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40964000 1924.7148 10400.3214 6867.4534 91.8734 -81493.0999 745.0278 0.0000 0.0000 24603.1105 -36860.5985 312.6595 -61463.7090 -36692.8901 311.4533 -94.3287 -41.6179 349645.1599 4.4433 5.1466 LDB: ============= START OF LOAD BALANCING ============== 22084.4 LDB: ============== END OF LOAD BALANCING =============== 22084.4 LDB: =============== DONE WITH MIGRATION ================ 22084.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22084.8 LDB: Largest compute 78 load 0.042547 is 13.0% of average load 0.328296 LDB: Average compute 0.012449 is 3.8% of average load 0.328296 LDB: TIME 22084.8 LOAD: AVG 0.328296 MAX 0.35553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22084.8 LOAD: AVG 0.328296 MAX 0.35553 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22084.8 LOAD: AVG 0.328296 MAX 0.347698 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22084.8 LDB: =============== DONE WITH MIGRATION ================ 22084.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40964500 -178.982 -94.9062 151.707 -94.9062 381.692 4.19182 151.707 4.19182 -311.996 GPRESSURE: 40964500 61.8185 -20.61 54.108 192.521 246.189 17.0372 167.906 -108.115 -315.842 PRESSAVG: 40964500 9.30164 -20.8154 -13.8215 -20.8154 31.5794 3.46129 -13.8215 3.46129 10.2852 GPRESSAVG: 40964500 8.84874 -21.4522 -13.3678 -21.3977 32.4976 6.24161 -13.0255 1.88283 10.6656 TIMING: 40964500 CPU: 22086.1, 0.00958159/step Wall: 22086.1, 0.00958159/step, 24.0485 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40964500 1943.1706 10429.1340 6876.4046 98.3450 -81412.1854 616.5529 0.0000 0.0000 24438.3289 -37010.2494 310.5655 -61448.5783 -36836.4557 310.9313 -36.4284 -2.6117 349167.9920 17.0554 17.3373 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 156.765 -166.414 -253.884 -166.414 -72.6491 -50.5902 -253.884 -50.5902 7.97479 GPRESSURE: 40965000 210.945 -85.2335 -351.317 -209.998 29.613 -170.073 -280.086 30.0477 -100.419 PRESSAVG: 40965000 -5.02284 16.5803 27.199 16.5803 51.6903 -19.1517 27.199 -19.1517 -16.6965 GPRESSAVG: 40965000 -5.43093 13.4771 28.1529 16.5947 49.7232 -20.1771 28.237 -17.4441 -16.4444 TIMING: 40965000 CPU: 22090.9, 0.00964312/step Wall: 22090.9, 0.00964312/step, 24.2016 hours remaining, 3914.511719 MB of memory 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 1900.4640 10601.5624 6902.0216 94.1511 -81670.6536 772.4818 0.0000 0.0000 24303.8478 -37096.1249 308.8565 -61399.9727 -36917.8778 310.6441 30.6969 46.7129 349634.5586 9.9903 9.2826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40965000 PRESSURE: 40965500 456.965 118.889 113.31 118.889 846.911 -121.44 113.31 -121.44 -503.366 GPRESSURE: 40965500 420.237 240.388 46.6246 5.79826 722.26 -178.445 249.07 -148.63 -294.549 PRESSAVG: 40965500 -98.5363 41.5138 42.2286 41.5138 53.4533 -42.619 42.2286 -42.619 8.22084 GPRESSAVG: 40965500 -99.7805 42.2709 42.1804 40.3391 55.3892 -43.8879 42.0377 -41.8494 7.6282 TIMING: 40965500 CPU: 22095.7, 0.00964609/step Wall: 22095.7, 0.00964609/step, 24.2077 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40965500 1892.1182 10518.2749 6857.4683 86.7859 -81529.9694 769.9759 0.0000 0.0000 24352.6112 -37052.7350 309.4762 -61405.3462 -36883.3032 310.7404 266.8366 282.6492 349554.7694 -12.2874 -12.2544 LDB: ============= START OF LOAD BALANCING ============== 22099.8 LDB: ============== END OF LOAD BALANCING =============== 22099.8 LDB: =============== DONE WITH MIGRATION ================ 22099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22100.2 LDB: Largest compute 2577 load 0.040409 is 12.2% of average load 0.330294 LDB: Average compute 0.012459 is 3.8% of average load 0.330294 LDB: TIME 22100.2 LOAD: AVG 0.330294 MAX 0.35709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22100.2 LOAD: AVG 0.330294 MAX 0.35709 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22100.2 LOAD: AVG 0.330294 MAX 0.349229 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22100.2 LDB: =============== DONE WITH MIGRATION ================ 22100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40966000 -390.205 104.044 -251.651 104.044 491.48 -0.94254 -251.651 -0.942541 -147.83 GPRESSURE: 40966000 -347.01 -30.9667 -237.867 83.8752 427.514 74.2106 -318.496 -48.4493 31.0021 PRESSAVG: 40966000 -73.5533 0.33473 -13.935 0.33473 34.9645 -11.9381 -13.935 -11.9381 -19.7945 GPRESSAVG: 40966000 -73.315 3.35431 -12.5535 0.818685 33.6716 -9.35007 -13.5024 -12.7185 -18.8072 TIMING: 40966000 CPU: 22100.5, 0.00960226/step Wall: 22100.5, 0.00960226/step, 24.0963 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40966000 1933.2268 10444.1937 6873.7170 85.2129 -81350.3608 656.1592 0.0000 0.0000 24516.4466 -36841.4046 311.5582 -61357.8512 -36665.4941 310.9397 -15.5183 37.1687 350657.2631 -19.4611 -19.4836 PRESSURE: 40966500 177.227 -87.5439 -335.265 -87.5439 -219.403 -75.0671 -335.265 -75.0671 -393.742 GPRESSURE: 40966500 266.674 97.3018 -269.203 -237.524 -240.604 4.0054 -278.535 -144.715 -338.964 PRESSAVG: 40966500 11.7402 21.3644 -2.34689 21.3644 -40.9129 -96.5973 -2.34689 -96.5973 -5.39723 GPRESSAVG: 40966500 12.3152 21.1042 -2.18447 21.721 -40.1308 -99.6125 -3.96623 -97.1024 -4.39427 TIMING: 40966500 CPU: 22105.3, 0.00961751/step Wall: 22105.3, 0.00961751/step, 24.1333 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40966500 1917.3273 10491.3973 6860.6539 98.3302 -81441.4267 784.1311 0.0000 0.0000 24281.0836 -37008.5033 308.5672 -61289.5869 -36829.8366 310.9572 -145.3061 -104.2981 351332.1957 -11.5233 -10.7366 PRESSURE: 40967000 -144.441 249.577 -20.5723 249.577 65.5073 25.4657 -20.5723 25.4657 -2.58683 GPRESSURE: 40967000 -169.654 217.567 -38.4851 416.114 68.6679 55.6217 -24.1547 93.1253 54.1198 PRESSAVG: 40967000 -64.4145 -8.66321 -49.337 -8.66321 -34.2975 52.0123 -49.337 52.0123 3.31271 GPRESSAVG: 40967000 -64.4004 -8.05041 -47.5802 -8.33887 -35.0222 51.6818 -49.943 53.4235 3.58545 TIMING: 40967000 CPU: 22110.1, 0.00960514/step Wall: 22110.1, 0.00960515/step, 24.1009 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40967000 1836.4698 10394.4107 6858.1357 95.7191 -81324.0477 457.4441 0.0000 0.0000 24419.4144 -37262.4540 310.3251 -61681.8684 -37086.9461 309.4585 -27.1736 -15.6220 350173.0384 -31.7998 -31.9457 LDB: ============= START OF LOAD BALANCING ============== 22115.2 LDB: ============== END OF LOAD BALANCING =============== 22115.2 LDB: =============== DONE WITH MIGRATION ================ 22115.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22115.6 LDB: Largest compute 78 load 0.043578 is 13.2% of average load 0.330118 LDB: Average compute 0.012472 is 3.8% of average load 0.330118 LDB: TIME 22115.6 LOAD: AVG 0.330118 MAX 0.35482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22115.6 LOAD: AVG 0.330118 MAX 0.35482 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22115.6 LOAD: AVG 0.330118 MAX 0.349635 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22115.6 LDB: =============== DONE WITH MIGRATION ================ 22115.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40967500 29.2146 -238.734 -202.248 -238.734 -433.566 358.987 -202.248 358.987 280.98 GPRESSURE: 40967500 -39.3373 -144.365 -265.417 -334.021 -353.23 290.129 -215.721 362.831 311.823 PRESSAVG: 40967500 -25.5967 -37.101 -23.7216 -37.101 44.1095 85.2627 -23.7216 85.2627 -6.36206 GPRESSAVG: 40967500 -25.5541 -36.1571 -25.1611 -37.4125 44.8432 86.0957 -24.2088 84.3592 -5.62247 TIMING: 40967500 CPU: 22114.9, 0.00962501/step Wall: 22114.9, 0.00962501/step, 24.1494 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40967500 1896.7010 10293.3786 6928.2732 77.0832 -81381.9841 448.8062 0.0000 0.0000 24435.4519 -37302.2900 310.5289 -61737.7419 -37119.0804 309.4862 -41.1239 -26.9146 348675.1961 4.0503 4.5555 PRESSURE: 40968000 -185.709 162.653 -154.15 162.653 -294.27 -111.668 -154.15 -111.668 360.24 GPRESSURE: 40968000 -220.392 229.024 63.8494 98.9899 -58.6438 -49.1668 -195.929 -130.477 228.772 PRESSAVG: 40968000 -8.39952 -9.70121 -11.3391 -9.70121 -55.895 80.3334 -11.3391 80.3334 4.99947 GPRESSAVG: 40968000 -10.1556 -10.7515 -11.5435 -8.42881 -55.7212 78.3084 -12.0058 82.2674 5.14984 TIMING: 40968000 CPU: 22119.7, 0.00961483/step Wall: 22119.7, 0.00961483/step, 24.1225 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40968000 1876.9955 10447.7776 6870.7740 87.2494 -81885.7146 847.6100 0.0000 0.0000 24339.0754 -37416.2327 309.3041 -61755.3081 -37241.5024 310.0270 -39.9129 -16.7545 350842.8426 -19.7650 -20.2423 PRESSURE: 40968500 -957.202 12.4036 171.94 12.4036 -259.466 -53.714 171.94 -53.714 -343.764 GPRESSURE: 40968500 -979.515 75.4896 267.776 86.1186 -208.731 102.887 288.829 -67.4624 -249.936 PRESSAVG: 40968500 0.378396 41.6703 -40.9358 41.6703 -2.47681 26.7113 -40.9358 26.7113 -7.55672 GPRESSAVG: 40968500 -0.21116 40.905 -41.2597 42.3514 -2.64567 28.7573 -40.0046 27.4264 -6.55264 TIMING: 40968500 CPU: 22124.5, 0.00957565/step Wall: 22124.5, 0.00957565/step, 24.0229 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40968500 1918.2791 10334.3541 6901.0464 89.0866 -81161.1531 504.1698 0.0000 0.0000 24464.5725 -36949.6447 310.8990 -61414.2171 -36764.5215 309.7872 -520.1442 -479.3941 351954.6947 -3.2184 -3.1365 LDB: ============= START OF LOAD BALANCING ============== 22130.6 LDB: ============== END OF LOAD BALANCING =============== 22130.6 LDB: =============== DONE WITH MIGRATION ================ 22130.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22131 LDB: Largest compute 78 load 0.044123 is 13.3% of average load 0.330796 LDB: Average compute 0.012480 is 3.8% of average load 0.330796 LDB: TIME 22131 LOAD: AVG 0.330796 MAX 0.356246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22131 LOAD: AVG 0.330796 MAX 0.356246 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22131 LOAD: AVG 0.330796 MAX 0.349435 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22131 LDB: =============== DONE WITH MIGRATION ================ 22131 Info: useSync: 1 useProxySync: 0 PRESSURE: 40969000 -272.709 -175.437 -22.9659 -175.437 -87.1544 -188.999 -22.9659 -188.999 -121.824 GPRESSURE: 40969000 -15.0375 -22.1174 -41.3177 -262.419 -159.489 -281.871 3.84584 14.1726 -226.602 PRESSAVG: 40969000 7.72131 30.3092 -36.7095 30.3092 26.2589 -3.66554 -36.7095 -3.66554 -9.97341 GPRESSAVG: 40969000 7.63724 30.9197 -37.1348 32.0653 26.6091 -3.91431 -37.8254 -4.66303 -12.1719 TIMING: 40969000 CPU: 22129.4, 0.00968754/step Wall: 22129.4, 0.00968754/step, 24.3023 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40969000 1919.6471 10382.8570 6829.5741 74.1104 -81304.1080 631.8600 0.0000 0.0000 24507.3013 -36958.7581 311.4420 -61466.0594 -36778.1655 311.2262 -160.5625 -133.7097 350123.1178 8.0023 7.3581 PRESSURE: 40969500 -179.729 3.58941 1.53767 3.58941 250.776 63.2264 1.53767 63.2264 -655.178 GPRESSURE: 40969500 -264.895 8.04267 -112.03 -113.999 221.386 87.1164 138.49 18.8179 -494.525 PRESSAVG: 40969500 -53.3798 7.32715 -15.4289 7.32715 95.4688 -32.8877 -15.4289 -32.8877 17.069 GPRESSAVG: 40969500 -52.9517 6.77086 -16.2302 4.91996 95.4858 -34.2599 -15.1918 -32.6643 17.0119 TIMING: 40969500 CPU: 22134.1, 0.00948108/step Wall: 22134.1, 0.00948108/step, 23.783 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40969500 1932.5050 10692.0239 6856.4745 92.5282 -81391.4095 718.8503 0.0000 0.0000 24338.8479 -36760.1796 309.3012 -61099.0276 -36585.9660 311.5799 -194.7105 -179.3449 349752.2784 19.7193 19.8487 PRESSURE: 40970000 700.393 254.042 138.398 254.042 104.472 -140.572 138.398 -140.572 35.0293 GPRESSURE: 40970000 729.897 105.376 30.2734 129.825 140.488 -100.408 8.11693 -78.5866 57.5006 PRESSAVG: 40970000 20.6709 15.1782 -75.7929 15.1782 43.786 -8.78821 -75.7929 -8.78821 -18.8786 GPRESSAVG: 40970000 20.6463 16.2563 -73.6365 18.9321 43.1765 -7.83073 -79.2333 -7.78018 -21.0124 TIMING: 40970000 CPU: 22138.9, 0.00956625/step Wall: 22138.9, 0.00956625/step, 23.9954 hours remaining, 3914.511719 MB of memory 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 1919.3547 10402.4295 6890.9026 89.2508 -81501.3474 598.0486 0.0000 0.0000 24513.0282 -37088.3330 311.5148 -61601.3612 -36907.2913 311.6936 279.9649 309.2951 348952.8299 15.1928 14.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40970000 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: 40970500 -415.628 -249.021 -105.249 -249.021 -486.007 -123.03 -105.249 -123.03 -157.447 GPRESSURE: 40970500 -374.286 -76.0403 -137.444 -159.579 -459.723 -247.076 -118.443 -249.937 -159.522 PRESSAVG: 40970500 -26.614 -32.1299 -64.3372 -32.1299 25.4688 -92.4281 -64.3372 -92.4281 -3.47815 GPRESSAVG: 40970500 -26.8212 -31.9837 -64.1081 -34.416 26.6616 -91.3484 -62.2521 -91.8918 -5.64773 TIMING: 40970500 CPU: 22143.7, 0.00964414/step Wall: 22143.7, 0.00964414/step, 24.1894 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40970500 1959.3436 10369.4592 6842.3355 92.4726 -81275.5102 508.4899 0.0000 0.0000 24442.5295 -37060.8798 310.6188 -61503.4093 -36884.0957 311.2207 -353.0271 -331.1768 350249.2188 -1.5411 -1.9357 LDB: ============= START OF LOAD BALANCING ============== 22145.9 LDB: ============== END OF LOAD BALANCING =============== 22145.9 LDB: =============== DONE WITH MIGRATION ================ 22145.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22146.3 LDB: Largest compute 78 load 0.046556 is 14.1% of average load 0.330403 LDB: Average compute 0.012447 is 3.8% of average load 0.330403 LDB: TIME 22146.3 LOAD: AVG 0.330403 MAX 0.358224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22146.3 LOAD: AVG 0.330403 MAX 0.358224 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22146.3 LOAD: AVG 0.330403 MAX 0.350053 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22146.3 LDB: =============== DONE WITH MIGRATION ================ 22146.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40971000 -523.24 -181.953 89.441 -181.953 -169.586 -25.8421 89.441 -25.8421 -578.583 GPRESSURE: 40971000 -484.204 -548.555 160.779 0.289371 -287.715 -49.1998 -9.82157 33.6313 -415.273 PRESSAVG: 40971000 -29.3233 14.3129 -50.0287 14.3129 -24.9009 -9.52376 -50.0287 -9.52376 17.2476 GPRESSAVG: 40971000 -28.7126 13.4439 -49.7378 14.9691 -25.4267 -9.22269 -49.7086 -9.66888 17.1843 TIMING: 40971000 CPU: 22148.5, 0.0096098/step Wall: 22148.5, 0.0096098/step, 24.1019 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40971000 1879.8385 10545.8859 6855.8398 88.3613 -81169.4825 342.6178 0.0000 0.0000 24518.2910 -36938.6481 311.5816 -61456.9391 -36756.5744 311.3903 -423.8031 -395.7308 350584.9117 -12.3255 -12.3183 PRESSURE: 40971500 223.121 581.868 184.606 581.868 -16.2817 173.435 184.606 173.435 157.128 GPRESSURE: 40971500 332.789 504.927 188.349 497.862 -3.50556 144.698 137.521 125.487 138.188 PRESSAVG: 40971500 25.6092 8.71783 42.7666 8.71783 42.3888 31.2848 42.7666 31.2848 -12.6316 GPRESSAVG: 40971500 26.7416 8.5703 42.3695 7.30625 42.597 33.234 44.551 31.9521 -12.7392 TIMING: 40971500 CPU: 22153.3, 0.00951504/step Wall: 22153.3, 0.00951504/step, 23.8629 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40971500 1883.6137 10327.7365 6837.3713 93.5713 -81406.4055 614.0811 0.0000 0.0000 24686.5016 -36963.5301 313.7193 -61650.0317 -36775.7649 311.1308 121.3224 155.8239 348837.7917 18.4555 18.8665 PRESSURE: 40972000 307.923 132.705 -274.828 132.705 436.824 -172.808 -274.828 -172.808 474.53 GPRESSURE: 40972000 533.784 -73.1784 -242.952 134.895 401.949 -98.8853 -217.736 -270.23 347.317 PRESSAVG: 40972000 6.49711 -58.3492 -46.4247 -58.3492 -16.5033 -4.19973 -46.4247 -4.19973 -6.36211 GPRESSAVG: 40972000 10.4756 -57.8008 -43.7705 -59.1934 -16.7873 -3.35942 -46.5703 -4.12699 -6.05125 TIMING: 40972000 CPU: 22158.1, 0.00969809/step Wall: 22158.1, 0.00969809/step, 24.3207 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40972000 1878.6238 10465.4301 6884.0291 91.4694 -81409.1122 559.4706 0.0000 0.0000 24389.6977 -37140.3914 309.9475 -61530.0891 -36957.9584 311.5164 406.4258 427.6834 348584.2693 -5.4561 -4.1210 LDB: ============= START OF LOAD BALANCING ============== 22161.3 LDB: ============== END OF LOAD BALANCING =============== 22161.3 LDB: =============== DONE WITH MIGRATION ================ 22161.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22161.7 LDB: Largest compute 119 load 0.041245 is 12.5% of average load 0.329952 LDB: Average compute 0.012446 is 3.8% of average load 0.329952 LDB: TIME 22161.7 LOAD: AVG 0.329952 MAX 0.351564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22161.7 LOAD: AVG 0.329952 MAX 0.351564 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22161.7 LOAD: AVG 0.329952 MAX 0.349285 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22161.7 LDB: =============== DONE WITH MIGRATION ================ 22161.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40972500 47.7236 131.757 -44.7235 131.757 -104.418 210.209 -44.7235 210.209 -11.9175 GPRESSURE: 40972500 67.5978 -8.91647 -144.698 190.879 -128.624 64.279 -65.2348 211.349 24.7375 PRESSAVG: 40972500 -17.8272 6.95146 -62.501 6.95146 25.345 -18.3353 -62.501 -18.3353 11.592 GPRESSAVG: 40972500 -18.7387 7.0394 -63.5177 6.23571 26.0412 -20.6159 -62.6762 -18.0629 13.3851 TIMING: 40972500 CPU: 22163, 0.0096507/step Wall: 22163, 0.0096507/step, 24.2005 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40972500 1907.7551 10467.4172 6899.2791 80.5948 -81653.0219 708.7420 0.0000 0.0000 24273.1137 -37316.1199 308.4659 -61589.2337 -37145.1564 310.5876 -22.8706 -12.0963 350072.3157 6.3699 6.8959 PRESSURE: 40973000 -218.123 -408.05 -202.951 -408.05 -339.713 165.436 -202.951 165.436 -245.211 GPRESSURE: 40973000 -164.289 -223.93 -279.78 -429.643 -279.574 132.314 -324.912 331.029 -284.3 PRESSAVG: 40973000 15.1464 -38.0871 -15.1082 -38.0871 7.2921 -9.14815 -15.1082 -9.14815 -1.7719 GPRESSAVG: 40973000 14.5878 -36.3696 -14.0954 -38.0955 6.88913 -7.06615 -14.5868 -8.38131 -0.620032 TIMING: 40973000 CPU: 22167.7, 0.00956718/step Wall: 22167.7, 0.00956718/step, 23.9897 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40973000 1898.1716 10438.5706 6900.3566 99.4744 -81789.0698 814.7700 0.0000 0.0000 24658.9647 -36978.7620 313.3693 -61637.7267 -36801.8728 310.3009 -267.6822 -242.7211 350584.3215 6.8889 6.9523 PRESSURE: 40973500 -186.633 -175.357 -23.422 -175.357 197.747 76.6715 -23.422 76.6715 -47.5671 GPRESSURE: 40973500 -196.639 -57.3012 54.0423 -78.9177 223.537 167.963 20.0499 -70.3037 -52.1424 PRESSAVG: 40973500 46.4617 -1.34387 9.08172 -1.34387 -44.9614 -26.2401 9.08172 -26.2401 -20.878 GPRESSAVG: 40973500 47.0556 -2.45764 9.05823 -1.37819 -45.7403 -26.8604 10.2925 -27.3004 -20.4825 TIMING: 40973500 CPU: 22172.5, 0.00954977/step Wall: 22172.5, 0.00954977/step, 23.9447 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40973500 1896.3625 10585.5734 6867.8924 83.1044 -81439.3022 511.0565 0.0000 0.0000 24303.2715 -37192.0416 308.8491 -61495.3131 -37014.4994 311.0556 -12.1511 -8.4148 350391.4663 -6.4592 -6.3891 LDB: ============= START OF LOAD BALANCING ============== 22176.6 LDB: ============== END OF LOAD BALANCING =============== 22176.6 LDB: =============== DONE WITH MIGRATION ================ 22176.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22177 LDB: Largest compute 78 load 0.044255 is 13.4% of average load 0.329535 LDB: Average compute 0.012479 is 3.8% of average load 0.329535 LDB: TIME 22177 LOAD: AVG 0.329535 MAX 0.355473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22177 LOAD: AVG 0.329535 MAX 0.355473 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22177 LOAD: AVG 0.329535 MAX 0.34798 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22177 LDB: =============== DONE WITH MIGRATION ================ 22177 Info: useSync: 1 useProxySync: 0 PRESSURE: 40974000 -368.157 -44.0044 -75.0933 -44.0044 -336.296 -355.536 -75.0933 -355.536 -596.431 GPRESSURE: 40974000 -196.446 -181.513 49.0277 62.55 -452.158 -364.965 -29.7875 -263.701 -635.364 PRESSAVG: 40974000 -23.404 12.7697 16.5979 12.7697 23.0131 -15.2807 16.5979 -15.2807 22.6596 GPRESSAVG: 40974000 -22.7262 15.9304 16.5536 14.0452 22.499 -15.8063 17.0481 -13.1158 22.7562 TIMING: 40974000 CPU: 22177.3, 0.00966696/step Wall: 22177.3, 0.00966696/step, 24.2372 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40974000 1943.7855 10538.3102 6880.8702 83.4852 -81527.9684 457.0791 0.0000 0.0000 24382.3993 -37242.0390 309.8547 -61624.4382 -37073.1342 310.3259 -433.6280 -427.9893 349025.5799 7.4229 7.5097 PRESSURE: 40974500 -92.5346 -157.858 127.746 -157.858 -173.295 -101.176 127.746 -101.176 -500.32 GPRESSURE: 40974500 -208.242 -76.8755 120.604 -44.6812 43.6997 -128.079 101.616 -182.226 -526.601 PRESSAVG: 40974500 28.642 14.7891 48.1638 14.7891 8.9486 -7.28624 48.1638 -7.28624 3.1546 GPRESSAVG: 40974500 27.2009 16.7912 48.0429 13.1067 8.80055 -8.25485 48.8908 -7.44873 4.7568 TIMING: 40974500 CPU: 22182.1, 0.00959499/step Wall: 22182.1, 0.00959499/step, 24.0554 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40974500 1976.9561 10376.5778 6923.1387 90.9795 -81719.5145 775.9787 0.0000 0.0000 24381.9575 -37193.9261 309.8491 -61575.8836 -37017.5463 310.5906 -255.3832 -230.3811 351121.0620 13.5817 13.5861 PRESSURE: 40975000 -756.432 73.2776 132.908 73.2776 -29.55 248.72 132.908 248.72 223.622 GPRESSURE: 40975000 -642.339 31.6259 97.0863 66.8227 -70.9256 261.837 30.0996 330.77 226.559 PRESSAVG: 40975000 -3.18669 57.2991 45.3431 57.2991 46.6802 -15.2186 45.3431 -15.2186 14.5737 GPRESSAVG: 40975000 -3.93514 56.1734 48.7071 58.2551 47.1795 -16.3542 42.8664 -14.6714 14.4334 TIMING: 40975000 CPU: 22187, 0.00964237/step Wall: 22187, 0.00964237/step, 24.1729 hours remaining, 3914.511719 MB of memory 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 1923.8934 10484.7933 6897.9587 83.2835 -81600.2946 519.2715 0.0000 0.0000 24384.7663 -37306.3280 309.8848 -61691.0943 -37119.6426 309.6020 -187.4536 -162.2353 350726.6070 19.3557 19.2259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40975000 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 LDB: ============= START OF LOAD BALANCING ============== 22192.1 LDB: ============== END OF LOAD BALANCING =============== 22192.1 LDB: =============== DONE WITH MIGRATION ================ 22192.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22192.4 LDB: Largest compute 2463 load 0.041943 is 12.7% of average load 0.329767 LDB: Average compute 0.012428 is 3.8% of average load 0.329767 LDB: TIME 22192.4 LOAD: AVG 0.329767 MAX 0.347381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22192.4 LOAD: AVG 0.329767 MAX 0.347381 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22192.4 LOAD: AVG 0.329767 MAX 0.347381 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22192.4 LDB: =============== DONE WITH MIGRATION ================ 22192.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40975500 -338.935 -122.828 -163.407 -122.828 103.84 131.741 -163.407 131.741 -7.99453 GPRESSURE: 40975500 -300.588 -124.161 -53.5095 -72.8945 172.529 190.158 -275.228 170.598 -53.1712 PRESSAVG: 40975500 13.4306 72.2314 91.3263 72.2314 -36.1644 23.9635 91.3263 23.9635 -22.6348 GPRESSAVG: 40975500 13.6354 71.8315 91.4252 74.1019 -36.1612 25.3202 93.0728 22.0869 -23.512 TIMING: 40975500 CPU: 22191.8, 0.00967456/step Wall: 22191.8, 0.00967456/step, 24.2522 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40975500 1889.5250 10353.5417 6854.6472 93.2878 -81564.5745 605.8635 0.0000 0.0000 24381.5227 -37386.1864 309.8436 -61767.7092 -37210.2187 309.0057 -81.0300 -60.4103 350505.9693 -15.1229 -15.3459 PRESSURE: 40976000 268.298 12.3973 -86.1263 12.3973 -252.783 -324.884 -86.1263 -324.884 219.368 GPRESSURE: 40976000 226.208 207.824 11.6957 74.8601 -189.243 -311.689 -62.7017 -129.538 222.616 PRESSAVG: 40976000 94.1113 21.3677 40.9296 21.3677 -57.8091 22.894 40.9296 22.894 -9.82842 GPRESSAVG: 40976000 92.7517 21.5969 41.1683 21.5692 -58.1765 21.9831 40.6581 23.9338 -10.1252 TIMING: 40976000 CPU: 22196.6, 0.00964556/step Wall: 22196.6, 0.00964556/step, 24.1782 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40976000 1937.5384 10349.3272 6855.0615 96.2843 -81502.2005 806.9875 0.0000 0.0000 24140.2191 -37316.7826 306.7770 -61457.0016 -37144.3662 308.4033 78.2944 86.5269 349273.8838 8.8246 8.1500 PRESSURE: 40976500 115.14 -209.715 157.749 -209.715 -29.2897 -194.536 157.749 -194.536 391.89 GPRESSURE: 40976500 240.763 -180.893 230.043 -77.9776 -92.7939 -279.555 204.482 -85.7254 361.727 PRESSAVG: 40976500 45.0852 20.7719 -4.85929 20.7719 -30.7459 57.8313 -4.85929 57.8313 20.4944 GPRESSAVG: 40976500 46.6858 18.9983 -4.06062 19.3684 -32.3059 57.7253 -4.88858 55.2981 19.7396 TIMING: 40976500 CPU: 22201.4, 0.0095386/step Wall: 22201.4, 0.0095386/step, 23.9088 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40976500 1829.6641 10335.1749 6876.5537 103.8998 -81612.8071 755.3792 0.0000 0.0000 24514.1227 -37198.0127 311.5287 -61712.1354 -37013.1798 309.1859 159.2468 169.8986 349634.7572 11.6112 11.3732 LDB: ============= START OF LOAD BALANCING ============== 22207.4 LDB: ============== END OF LOAD BALANCING =============== 22207.4 LDB: =============== DONE WITH MIGRATION ================ 22207.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22207.8 LDB: Largest compute 2463 load 0.049533 is 15.0% of average load 0.330240 LDB: Average compute 0.012470 is 3.8% of average load 0.330240 LDB: TIME 22207.8 LOAD: AVG 0.33024 MAX 0.357266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22207.8 LOAD: AVG 0.33024 MAX 0.357266 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22207.8 LOAD: AVG 0.33024 MAX 0.349758 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22207.8 LDB: =============== DONE WITH MIGRATION ================ 22207.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40977000 -605.636 -72.8185 196.253 -72.8185 -357.14 -108.305 196.253 -108.305 103.946 GPRESSURE: 40977000 -475.634 54.385 158.663 -51.4815 -312.086 -104.52 154.932 -104.648 18.1906 PRESSAVG: 40977000 79.4269 -17.72 32.6412 -17.72 -27.0494 -34.4677 32.6412 -34.4677 -7.78115 GPRESSAVG: 40977000 79.3977 -17.7718 33.1221 -17.7297 -26.2434 -35.7426 33.7198 -31.8596 -8.07263 TIMING: 40977000 CPU: 22206.2, 0.00957727/step Wall: 22206.2, 0.00957727/step, 24.0044 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40977000 1896.4687 10528.1841 6872.1713 94.3760 -81244.6784 417.0810 0.0000 0.0000 24343.8663 -37092.5310 309.3650 -61436.3973 -36910.5333 309.3068 -286.2766 -256.5097 350032.5917 14.8654 15.0272 PRESSURE: 40977500 241.919 12.5196 -93.7695 12.5196 21.4148 125.546 -93.7695 125.546 422.54 GPRESSURE: 40977500 242.865 -65.4332 10.2014 -96.5285 -59.9248 14.1926 -127.51 180.934 557.994 PRESSAVG: 40977500 28.6181 36.9574 -32.7441 36.9574 -37.1375 -7.70581 -32.7441 -7.70581 27.6122 GPRESSAVG: 40977500 30.1412 37.3666 -32.82 36.9254 -37.8773 -7.82843 -31.8994 -9.96417 26.8827 TIMING: 40977500 CPU: 22211, 0.00963985/step Wall: 22211, 0.00963985/step, 24.1599 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40977500 1897.3008 10457.9017 6930.0006 92.4628 -81190.6125 366.2267 0.0000 0.0000 24318.1035 -37128.6164 309.0376 -61446.7200 -36958.8806 310.1610 228.6245 246.9781 349661.7139 6.3643 6.3822 PRESSURE: 40978000 -273.388 -135.264 -166.945 -135.264 30.4537 -36.6847 -166.945 -36.6847 -665.268 GPRESSURE: 40978000 -173.886 -136.555 -263.907 -249.129 -138.297 57.1238 -341.139 65.1667 -547.473 PRESSAVG: 40978000 20.9015 15.6983 -79.8251 15.6983 2.59005 -7.35298 -79.8251 -7.35298 18.8694 GPRESSAVG: 40978000 20.9386 17.1074 -80.1139 13.8476 2.5551 -8.95948 -79.6919 -5.29765 17.6893 TIMING: 40978000 CPU: 22215.8, 0.00962351/step Wall: 22215.8, 0.00962351/step, 24.1176 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40978000 1853.8099 10364.6946 6910.1194 79.8835 -81214.4319 612.7435 0.0000 0.0000 24291.0098 -37102.1711 308.6933 -61393.1810 -36923.0036 310.5290 -302.7340 -286.5521 349919.4324 14.1203 13.7277 PRESSURE: 40978500 -517.602 -9.75962 153.499 -9.75962 156.954 -88.1414 153.499 -88.1414 -215.838 GPRESSURE: 40978500 -408.652 19.3958 110.6 -6.19629 94.9225 -140.506 79.4231 -278.201 -179.388 PRESSAVG: 40978500 -5.45922 21.4998 -28.4734 21.4998 -16.2604 -0.972889 -28.4734 -0.972889 28.4942 GPRESSAVG: 40978500 -5.85942 20.671 -28.8683 20.2325 -16.1234 0.694926 -27.7162 -2.46224 28.7989 TIMING: 40978500 CPU: 22220.6, 0.00955639/step Wall: 22220.6, 0.00955639/step, 23.948 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40978500 1919.6492 10480.4911 6935.2769 92.6348 -81384.0481 808.7660 0.0000 0.0000 24364.9072 -36782.3229 309.6324 -61147.2301 -36602.8642 310.6396 -192.1617 -164.3724 350999.5344 2.2582 2.2720 LDB: ============= START OF LOAD BALANCING ============== 22222.8 LDB: ============== END OF LOAD BALANCING =============== 22222.8 LDB: =============== DONE WITH MIGRATION ================ 22222.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22223.2 LDB: Largest compute 78 load 0.043654 is 13.2% of average load 0.329834 LDB: Average compute 0.012425 is 3.8% of average load 0.329834 LDB: TIME 22223.2 LOAD: AVG 0.329834 MAX 0.354205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22223.2 LOAD: AVG 0.329834 MAX 0.354205 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22223.2 LOAD: AVG 0.329834 MAX 0.349156 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22223.2 LDB: =============== DONE WITH MIGRATION ================ 22223.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40979000 -691.172 315.242 -123.459 315.242 -505.391 347.082 -123.459 347.082 206.568 GPRESSURE: 40979000 -510.615 251.366 -130.283 226.752 -397.864 415.075 -40.6303 251.101 97.3943 PRESSAVG: 40979000 24.6162 54.5443 32.0177 54.5443 4.84977 0.847154 32.0177 0.847154 -2.3022 GPRESSAVG: 40979000 23.775 55.7588 31.5988 56.8332 6.62686 -0.340002 32.3055 0.00986634 -3.4973 TIMING: 40979000 CPU: 22225.4, 0.00958412/step Wall: 22225.4, 0.00958412/step, 24.0162 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40979000 1885.5322 10353.3709 6927.2379 85.7367 -81461.2054 658.3971 0.0000 0.0000 24469.3581 -37081.5724 310.9598 -61550.9305 -36902.1212 310.5807 -329.9982 -270.3612 351720.5459 9.0546 8.9682 PRESSURE: 40979500 252.871 -192.875 -133.269 -192.875 -116.541 383.103 -133.269 383.103 380.088 GPRESSURE: 40979500 146.151 -69.7545 -145.837 -61.4015 20.3762 323.826 -342.795 385.113 404.127 PRESSAVG: 40979500 12.883 18.4104 28.0178 18.4104 -14.0606 -23.7701 28.0178 -23.7701 1.78099 GPRESSAVG: 40979500 11.2558 19.4946 28.0948 16.9183 -14.2035 -23.7071 26.2372 -23.2359 3.27437 TIMING: 40979500 CPU: 22230.1, 0.00951577/step Wall: 22230.1, 0.00951577/step, 23.8436 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40979500 1911.1480 10395.5866 6923.6395 91.9311 -81787.9965 765.3715 0.0000 0.0000 24496.8540 -37203.4658 311.3092 -61700.3198 -37025.6071 309.2488 172.1396 190.2182 350944.2263 0.2011 0.1089 WRITING COORDINATES TO DCD FILE AT STEP 40980000 WRITING COORDINATES TO RESTART FILE AT STEP 40980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 40980000 -721.686 166.859 250.476 166.859 -730.919 354.181 250.476 354.181 -190.049 GPRESSURE: 40980000 -408.814 282.69 262.277 208.769 -1029.27 245.094 125.033 245.453 -159.545 PRESSAVG: 40980000 -27.8313 20.3704 -6.11315 20.3704 21.851 53.5093 -6.11315 53.5093 -0.07479 GPRESSAVG: 40980000 -26.9738 21.1708 -6.43636 20.1316 22.5657 53.1688 -5.64071 53.4289 0.180565 TIMING: 40980000 CPU: 22234.9, 0.00960783/step Wall: 22234.9, 0.00960783/step, 24.073 hours remaining, 3914.511719 MB of memory 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 1842.8769 10516.6002 6921.7529 85.9788 -81098.0618 356.5874 0.0000 0.0000 24293.9827 -37080.2828 308.7311 -61374.2656 -36901.1989 309.8395 -547.5516 -532.5442 352766.1184 -2.0184 -1.4092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40980000 WRITING VELOCITIES TO RESTART FILE AT STEP 40980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22238.1 LDB: ============== END OF LOAD BALANCING =============== 22238.1 LDB: =============== DONE WITH MIGRATION ================ 22238.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22238.5 LDB: Largest compute 78 load 0.049779 is 15.1% of average load 0.330675 LDB: Average compute 0.012419 is 3.8% of average load 0.330675 LDB: TIME 22238.5 LOAD: AVG 0.330675 MAX 0.355725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22238.5 LOAD: AVG 0.330675 MAX 0.355725 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22238.5 LOAD: AVG 0.330675 MAX 0.350011 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22238.5 LDB: =============== DONE WITH MIGRATION ================ 22238.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40980500 -570.124 -260.07 355.466 -260.07 -523.149 22.6773 355.466 22.6773 -645.922 GPRESSURE: 40980500 -744.86 -203.354 205.259 -277.537 -439.66 64.4777 224.025 -104.941 -453.779 PRESSAVG: 40980500 -48.1868 41.2126 27.4573 41.2126 -0.20581 17.0572 27.4573 17.0572 -1.33281 GPRESSAVG: 40980500 -48.034 39.5819 27.2415 42.1022 -0.254289 16.6153 26.7715 18.0106 -1.7078 TIMING: 40980500 CPU: 22239.8, 0.00962279/step Wall: 22239.8, 0.00962279/step, 24.1091 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40980500 1919.3978 10456.3890 6926.1588 87.4144 -81219.8270 483.9045 0.0000 0.0000 24397.5761 -36948.9865 310.0476 -61346.5626 -36771.4297 309.9882 -579.7316 -546.0997 350424.5693 -16.5751 -16.6654 PRESSURE: 40981000 -238.086 188.063 236.784 188.063 -281.836 -177.437 236.784 -177.437 364.307 GPRESSURE: 40981000 -214.034 142.649 186.487 144.505 -268.704 -167.927 146.419 -244.163 449.27 PRESSAVG: 40981000 -16.22 11.842 23.3487 11.842 11.9627 0.109894 23.3487 0.109894 19.8951 GPRESSAVG: 40981000 -16.4728 11.4398 24.2594 10.3542 12.104 1.57849 21.0453 0.448952 19.2024 TIMING: 40981000 CPU: 22244.5, 0.00957618/step Wall: 22244.5, 0.00957618/step, 23.991 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40981000 1939.3914 10455.3055 6948.2189 82.6703 -81246.0606 471.9284 0.0000 0.0000 24342.1261 -37006.4200 309.3429 -61348.5461 -36838.7548 310.9451 -51.8718 -11.1560 350146.6987 5.2126 4.9446 PRESSURE: 40981500 208.825 136.082 112.398 136.082 398.019 -137.277 112.398 -137.277 111.877 GPRESSURE: 40981500 217.477 265.094 28.9477 142.905 458.996 -73.205 173.577 -185.466 95.8881 PRESSAVG: 40981500 -41.5304 18.801 4.15884 18.801 80.9932 -63.6254 4.15884 -63.6254 15.5225 GPRESSAVG: 40981500 -39.7147 20.4795 3.24408 19.2708 78.7464 -62.0373 4.29593 -62.5606 15.9042 TIMING: 40981500 CPU: 22249.4, 0.00960571/step Wall: 22249.4, 0.00960571/step, 24.0636 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40981500 1889.0541 10349.8619 6905.8755 97.1790 -81400.0920 698.6018 0.0000 0.0000 24513.6156 -36945.9040 311.5222 -61459.5196 -36768.3947 311.2750 239.5736 257.4539 349507.3035 18.3284 18.3120 LDB: ============= START OF LOAD BALANCING ============== 22253.5 LDB: ============== END OF LOAD BALANCING =============== 22253.5 LDB: =============== DONE WITH MIGRATION ================ 22253.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22253.9 LDB: Largest compute 78 load 0.048279 is 14.6% of average load 0.331064 LDB: Average compute 0.012441 is 3.8% of average load 0.331064 LDB: TIME 22253.9 LOAD: AVG 0.331064 MAX 0.364296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22253.9 LOAD: AVG 0.331064 MAX 0.364296 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22253.9 LOAD: AVG 0.331064 MAX 0.349258 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22253.9 LDB: =============== DONE WITH MIGRATION ================ 22253.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40982000 223.382 -0.470572 196.046 -0.470572 -138.468 -568.096 196.046 -568.096 297.935 GPRESSURE: 40982000 285.5 33.5284 40.801 170.096 -78.6243 -518.086 193.148 -586.279 196.995 PRESSAVG: 40982000 -73.9192 13.2142 -31.8499 13.2142 100.19 1.08958 -31.8499 1.08958 -1.77032 GPRESSAVG: 40982000 -74.6151 13.7311 -33.2649 14.1621 101.165 -0.0187974 -32.2218 2.1306 -1.33549 TIMING: 40982000 CPU: 22254.2, 0.00963544/step Wall: 22254.2, 0.00963544/step, 24.1368 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40982000 1909.6335 10405.7581 6877.3196 89.9055 -81335.2566 604.8259 0.0000 0.0000 24363.8582 -37083.9559 309.6191 -61447.8141 -36901.3515 310.7945 127.6164 134.6237 349857.7039 8.1670 8.4048 PRESSURE: 40982500 -381.682 225.871 56.8079 225.871 -73.7759 8.62264 56.8079 8.62264 -345.962 GPRESSURE: 40982500 -221.556 283.004 6.01388 294.765 -35.9518 131.339 80.5812 57.6194 -492.864 PRESSAVG: 40982500 10.9631 74.015 4.2889 74.015 -24.7261 16.964 4.2889 16.964 -4.71672 GPRESSAVG: 40982500 10.1545 70.755 5.21128 73.3308 -26.0064 17.8205 4.38921 14.6983 -4.35152 TIMING: 40982500 CPU: 22259, 0.00962725/step Wall: 22259, 0.00962725/step, 24.1149 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40982500 1875.9700 10430.8970 6917.5020 78.8902 -81088.4802 376.5616 0.0000 0.0000 24296.8185 -37111.8410 308.7671 -61408.6595 -36932.9069 308.8841 -267.1402 -250.1241 351044.1024 -6.1599 -6.7345 PRESSURE: 40983000 112.316 -150.29 -125.635 -150.29 -560.714 -271.771 -125.635 -271.771 -267.676 GPRESSURE: 40983000 190.197 -231.215 -133.92 16.7952 -608.636 -230.41 -238.989 -377.672 -215.03 PRESSAVG: 40983000 -18.6332 44.3098 24.5136 44.3098 33.2317 -34.7736 24.5136 -34.7736 -3.51023 GPRESSAVG: 40983000 -18.7584 43.5765 23.7477 44.227 32.3697 -38.1294 23.8981 -33.7269 -3.40492 TIMING: 40983000 CPU: 22263.8, 0.00961316/step Wall: 22263.8, 0.00961316/step, 24.0783 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40983000 1948.8463 10415.5280 6876.8430 95.8416 -81189.3773 556.7263 0.0000 0.0000 24324.3726 -36971.2196 309.1173 -61295.5922 -36796.9849 309.6292 -238.6913 -211.1562 350754.4581 3.6961 3.4021 LDB: ============= START OF LOAD BALANCING ============== 22268.9 LDB: ============== END OF LOAD BALANCING =============== 22268.9 LDB: =============== DONE WITH MIGRATION ================ 22268.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22269.3 LDB: Largest compute 78 load 0.043482 is 13.1% of average load 0.331054 LDB: Average compute 0.012471 is 3.8% of average load 0.331054 LDB: TIME 22269.3 LOAD: AVG 0.331054 MAX 0.357513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22269.3 LOAD: AVG 0.331054 MAX 0.357513 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22269.3 LOAD: AVG 0.331054 MAX 0.349783 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22269.3 LDB: =============== DONE WITH MIGRATION ================ 22269.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 40983500 -281.593 146.97 2.39466 146.97 33.4715 -82.2356 2.39466 -82.2356 345.595 GPRESSURE: 40983500 -104.88 7.76697 -126.48 207.752 122.706 -123.047 -113.676 -26.2752 164.271 PRESSAVG: 40983500 14.1226 45.4917 -14.3312 45.4917 20.023 -52.594 -14.3312 -52.594 1.76476 GPRESSAVG: 40983500 12.4298 45.6047 -14.0562 47.514 20.1614 -52.9977 -14.0872 -52.8264 2.64384 TIMING: 40983500 CPU: 22268.6, 0.00967075/step Wall: 22268.6, 0.00967075/step, 24.2212 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40983500 1885.8460 10331.2967 6911.6521 72.2062 -81167.7301 577.6565 0.0000 0.0000 24249.5503 -37139.5222 308.1664 -61389.0725 -36956.4702 310.3360 32.4914 60.6989 350430.6516 11.9701 11.7450 PRESSURE: 40984000 330.845 -219.859 -172.81 -219.859 539.278 -72.6814 -172.81 -72.6814 -248.527 GPRESSURE: 40984000 455.706 -82.6523 -155.844 -151.828 408.244 -165.993 -8.95219 -170.476 -153.358 PRESSAVG: 40984000 -34.2472 20.6081 29.6005 20.6081 68.0213 -10.6521 29.6005 -10.6521 16.7875 GPRESSAVG: 40984000 -38.5486 23.5336 30.1021 20.4742 68.6039 -11.5604 32.4232 -7.98826 18.1536 TIMING: 40984000 CPU: 22273.4, 0.00964595/step Wall: 22273.4, 0.00964595/step, 24.1577 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40984000 1817.2462 10400.1502 6923.0045 79.2544 -81612.8927 766.3995 0.0000 0.0000 24357.5940 -37269.2439 309.5395 -61626.8379 -37088.3054 308.9858 207.1987 236.8641 349328.5079 16.8539 16.0696 PRESSURE: 40984500 -54.7737 -248.058 -138.463 -248.058 -135.104 -88.6476 -138.463 -88.6476 162.989 GPRESSURE: 40984500 -66.5135 -193.87 -102.193 -331.163 21.9298 -4.34632 18.4584 -78.8733 74.3593 PRESSAVG: 40984500 -18.3372 -12.9928 -52.5302 -12.9928 63.7404 7.91806 -52.5302 7.91806 -4.21452 GPRESSAVG: 40984500 -17.2698 -15.9113 -52.2567 -13.9259 64.2571 6.88137 -52.2764 6.24173 -3.20886 TIMING: 40984500 CPU: 22278.2, 0.0095915/step Wall: 22278.2, 0.0095915/step, 24.02 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40984500 1854.1393 10470.2209 6950.0196 72.2196 -81323.6071 474.2880 0.0000 0.0000 24596.3935 -36906.3262 312.5742 -61502.7197 -36732.7771 309.8278 -8.9629 9.9252 349446.8118 13.7296 14.5928 LDB: ============= START OF LOAD BALANCING ============== 22284.3 LDB: ============== END OF LOAD BALANCING =============== 22284.3 LDB: =============== DONE WITH MIGRATION ================ 22284.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22284.7 LDB: Largest compute 78 load 0.045759 is 13.9% of average load 0.330331 LDB: Average compute 0.012468 is 3.8% of average load 0.330331 LDB: TIME 22284.7 LOAD: AVG 0.330331 MAX 0.356499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22284.7 LOAD: AVG 0.330331 MAX 0.356499 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22284.7 LOAD: AVG 0.330331 MAX 0.348578 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22284.7 LDB: =============== DONE WITH MIGRATION ================ 22284.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40985000 -99.9135 306.262 -334.349 306.262 -50.1975 -213.287 -334.349 -213.287 254.823 GPRESSURE: 40985000 -14.7918 411.079 -319.464 135.5 19.7595 49.9772 -143.506 -216.166 165.469 PRESSAVG: 40985000 -1.90078 29.6368 -21.3645 29.6368 -16.1049 78.0758 -21.3645 78.0758 -4.65429 GPRESSAVG: 40985000 -0.865871 30.2646 -20.6859 28.3767 -17.1252 79.0516 -22.3972 75.2088 -4.86685 TIMING: 40985000 CPU: 22283.1, 0.00964851/step Wall: 22283.1, 0.00964851/step, 24.1615 hours remaining, 3914.511719 MB of memory 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 1911.1131 10474.2702 6922.2507 86.1078 -81393.5580 429.1933 0.0000 0.0000 24494.2670 -37076.3558 311.2763 -61570.6228 -36900.6281 311.0463 34.9039 56.8121 350455.1232 -7.5533 -7.6193 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 403.508 158.34 313.872 158.34 122.793 113.258 313.872 113.258 -7.52423 GPRESSURE: 40985500 403.974 0.0849018 27.9453 146.703 157.296 -81.2122 255.707 226.01 40.2448 PRESSAVG: 40985500 40.2943 29.324 5.48951 29.324 -33.3212 -10.0849 5.48951 -10.0849 -7.56539 GPRESSAVG: 40985500 41.2364 29.2089 3.77546 29.88 -34.7636 -9.02507 5.6636 -10.6307 -5.74238 TIMING: 40985500 CPU: 22287.9, 0.0096463/step Wall: 22287.9, 0.0096463/step, 24.1546 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40985500 1932.9201 10387.3382 6886.7979 88.6345 -81979.4343 886.8838 0.0000 0.0000 24549.6062 -37247.2537 311.9796 -61796.8599 -37070.4844 310.0415 172.9253 200.5048 348384.9296 -0.1974 0.2435 PRESSURE: 40986000 -339.748 -273.637 24.1138 -273.637 -102.831 121.943 24.1138 121.943 17.1573 GPRESSURE: 40986000 -211.744 -141.283 35.7771 -433.499 -198.932 161.026 106.082 29.1776 36.1531 PRESSAVG: 40986000 16.1597 -14.5303 9.66868 -14.5303 -31.6931 25.338 9.66868 25.338 11.6593 GPRESSAVG: 40986000 15.6656 -14.9786 12.0589 -13.8248 -30.7174 24.6225 10.3243 25.733 12.1601 TIMING: 40986000 CPU: 22292.7, 0.0095832/step Wall: 22292.7, 0.0095832/step, 23.9953 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40986000 1877.9093 10425.2968 6865.8996 82.8914 -81578.9327 689.9620 0.0000 0.0000 24252.4426 -37384.5311 308.2032 -61636.9737 -37212.2018 309.2444 -141.8074 -124.8409 349741.3388 -1.2914 -0.9639 PRESSURE: 40986500 -648.201 -52.8726 -82.3034 -52.8726 -574.868 124.734 -82.3034 124.734 140.57 GPRESSURE: 40986500 -650.845 40.6241 -73.7516 145.333 -535.035 250.415 -62.3683 -131.686 140.029 PRESSAVG: 40986500 -33.068 -56.0712 -18.7725 -56.0712 46.6615 10.717 -18.7725 10.717 12.2938 GPRESSAVG: 40986500 -33.2694 -56.0646 -17.9019 -55.6418 46.5904 11.2124 -19.07 10.7074 12.708 TIMING: 40986500 CPU: 22297.5, 0.00957139/step Wall: 22297.5, 0.00957139/step, 23.9644 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40986500 1951.2818 10372.2616 6871.8455 91.8663 -81198.3220 357.4734 0.0000 0.0000 24554.8709 -36998.7224 312.0465 -61553.5933 -36824.4445 308.9531 -360.8331 -348.6171 349355.7934 8.6291 8.6763 LDB: ============= START OF LOAD BALANCING ============== 22299.7 LDB: ============== END OF LOAD BALANCING =============== 22299.7 LDB: =============== DONE WITH MIGRATION ================ 22299.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22300 LDB: Largest compute 77 load 0.047293 is 14.3% of average load 0.330782 LDB: Average compute 0.012507 is 3.8% of average load 0.330782 LDB: TIME 22300 LOAD: AVG 0.330782 MAX 0.351212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22300 LOAD: AVG 0.330782 MAX 0.351212 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22300 LOAD: AVG 0.330782 MAX 0.349602 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22300 LDB: =============== DONE WITH MIGRATION ================ 22300 Info: useSync: 1 useProxySync: 0 PRESSURE: 40987000 568.984 -66.5463 17.8259 -66.5463 252.429 -92.2592 17.8259 -92.2592 -7.82048 GPRESSURE: 40987000 505.24 120.11 -68.0361 -45.855 317.733 -165.389 139.566 -229.32 32.4374 PRESSAVG: 40987000 -36.7962 -12.4956 -9.30969 -12.4956 30.7562 -27.3126 -9.30969 -27.3126 14.867 GPRESSAVG: 40987000 -38.5386 -10.2462 -9.48977 -11.7032 30.9885 -29.1978 -9.3317 -28.2642 13.7934 TIMING: 40987000 CPU: 22302.3, 0.00968042/step Wall: 22302.3, 0.00968042/step, 24.236 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40987000 1819.4689 10392.1132 6989.4142 91.1034 -81443.0136 656.1818 0.0000 0.0000 24163.8628 -37330.8692 307.0775 -61494.7320 -37154.7921 309.0531 271.1978 285.1369 350552.7133 2.9424 2.0811 PRESSURE: 40987500 -11.6182 -148.854 -99.7621 -148.854 -151.575 -118.071 -99.7621 -118.071 -207.445 GPRESSURE: 40987500 74.3289 55.3072 -115 -136.877 -153.552 -46.1582 -126.89 -175.613 -176.483 PRESSAVG: 40987500 -88.2971 -2.60507 -29.1185 -2.60507 81.5778 -4.46447 -29.1185 -4.46447 15.164 GPRESSAVG: 40987500 -89.0404 -2.1936 -29.5139 -4.54386 80.9037 -3.5636 -29.3291 -6.41392 15.272 TIMING: 40987500 CPU: 22307.1, 0.00966873/step Wall: 22307.1, 0.00966873/step, 24.2054 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40987500 1890.9687 10307.2897 6928.5822 85.3311 -81438.3354 509.4593 0.0000 0.0000 24281.4804 -37435.2239 308.5722 -61716.7043 -37254.4546 307.9727 -123.5460 -85.2354 349024.8955 2.8149 2.3784 PRESSURE: 40988000 417.337 294.835 254.254 294.835 -350.201 351.914 254.254 351.914 84.9779 GPRESSURE: 40988000 372.401 264.434 181.471 106.119 -314.574 323.505 13.8506 301.171 152.346 PRESSAVG: 40988000 12.9957 -19.8441 4.69295 -19.8441 -47.59 12.4754 4.69295 12.4754 -22.8911 GPRESSAVG: 40988000 13.8916 -21.7382 5.27664 -17.0122 -48.1001 11.5892 3.91302 11.868 -23.4998 TIMING: 40988000 CPU: 22312, 0.00969869/step Wall: 22312, 0.00969869/step, 24.2791 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40988000 1908.4202 10423.1779 6914.5444 75.9881 -81294.3668 762.8834 0.0000 0.0000 24140.2036 -37069.1492 306.7768 -61209.3528 -36904.0091 309.1353 50.7046 70.0577 349377.3757 -19.1618 -19.2361 LDB: ============= START OF LOAD BALANCING ============== 22315.2 LDB: ============== END OF LOAD BALANCING =============== 22315.2 LDB: =============== DONE WITH MIGRATION ================ 22315.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22315.5 LDB: Largest compute 78 load 0.048843 is 14.7% of average load 0.331254 LDB: Average compute 0.012509 is 3.8% of average load 0.331254 LDB: TIME 22315.5 LOAD: AVG 0.331254 MAX 0.355584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22315.5 LOAD: AVG 0.331254 MAX 0.355584 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22315.5 LOAD: AVG 0.331254 MAX 0.350222 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22315.5 LDB: =============== DONE WITH MIGRATION ================ 22315.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 40988500 -444.195 194.229 55.9118 194.229 359.442 75.4728 55.9118 75.4728 -308.371 GPRESSURE: 40988500 -300.079 -36.2577 -7.56513 192.081 308.679 174.19 -125.248 50.5977 -332.371 PRESSAVG: 40988500 -11.2244 -8.40711 32.679 -8.40711 2.13134 34.003 32.679 34.003 -0.43864 GPRESSAVG: 40988500 -12.6038 -8.07582 33.9888 -7.95131 3.88262 33.8576 33.1348 35.4719 -1.22008 TIMING: 40988500 CPU: 22316.9, 0.00973922/step Wall: 22316.9, 0.00973922/step, 24.3792 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40988500 1937.5423 10395.0784 6944.8794 85.6754 -81046.9528 386.7536 0.0000 0.0000 24510.9839 -36786.0398 311.4888 -61297.0236 -36608.7830 310.6321 -131.0416 -107.9235 348837.2589 -3.1772 -3.3138 PRESSURE: 40989000 625.267 -136.759 -281.474 -136.759 718.63 -45.5836 -281.474 -45.5836 -117.206 GPRESSURE: 40989000 696.374 -5.59993 -184.604 -160.27 593.695 -131.115 -279.301 79.0908 -71.7022 PRESSAVG: 40989000 13.2023 -4.4507 -41.2429 -4.4507 4.10469 43.3827 -41.2429 43.3827 23.9811 GPRESSAVG: 40989000 14.1894 -4.82443 -41.8288 -1.36814 5.40208 43.8555 -41.3477 41.5453 24.5944 TIMING: 40989000 CPU: 22321.7, 0.00964727/step Wall: 22321.7, 0.00964727/step, 24.1476 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40989000 1910.7702 10420.3614 6949.3536 89.8671 -81940.5553 793.5446 0.0000 0.0000 24768.4482 -37008.2102 314.7607 -61776.6584 -36830.0048 311.3592 408.8973 406.1224 348423.5055 13.7627 14.7286 PRESSURE: 40989500 -200.174 29.8026 -304.303 29.8026 117.267 -190.999 -304.303 -190.999 -280.365 GPRESSURE: 40989500 -71.7404 -55.8738 -289.351 88.489 32.7992 -296.305 -266.391 -32.231 -225.988 PRESSAVG: 40989500 2.91063 28.4312 53.0025 28.4312 4.52223 15.4516 53.0025 15.4516 -20.6236 GPRESSAVG: 40989500 2.17572 30.9809 53.5043 26.9801 4.31157 14.8482 53.1754 16.6383 -19.5305 TIMING: 40989500 CPU: 22326.5, 0.00965825/step Wall: 22326.5, 0.00965825/step, 24.1738 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40989500 1913.9234 10549.5655 6920.0276 95.4705 -81636.9493 601.3502 0.0000 0.0000 24144.8433 -37411.7688 306.8358 -61556.6122 -37242.9561 309.6720 -121.0908 -88.3099 349499.8166 -4.3969 -4.3477 LDB: ============= START OF LOAD BALANCING ============== 22330.6 LDB: ============== END OF LOAD BALANCING =============== 22330.6 LDB: =============== DONE WITH MIGRATION ================ 22330.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22331 LDB: Largest compute 78 load 0.044847 is 13.5% of average load 0.332179 LDB: Average compute 0.012478 is 3.8% of average load 0.332179 LDB: TIME 22331 LOAD: AVG 0.332179 MAX 0.351958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22331 LOAD: AVG 0.332179 MAX 0.351958 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22331 LOAD: AVG 0.332179 MAX 0.350689 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22331 LDB: =============== DONE WITH MIGRATION ================ 22331 Info: useSync: 1 useProxySync: 0 PRESSURE: 40990000 -130.149 -316.357 191.142 -316.357 129.955 -244.004 191.142 -244.004 -5.55838 GPRESSURE: 40990000 -114.128 -267.838 272.854 -221.635 112.02 -101.237 138.41 -46.0052 9.37299 PRESSAVG: 40990000 -25.0681 0.407265 77.5926 0.407265 -0.420846 -13.9353 77.5926 -13.9353 1.4471 GPRESSAVG: 40990000 -24.373 1.40381 74.9106 1.10375 -1.16064 -13.139 76.379 -14.7613 1.70844 TIMING: 40990000 CPU: 22331.4, 0.00968249/step Wall: 22331.4, 0.00968249/step, 24.2331 hours remaining, 3914.511719 MB of memory 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 1896.8006 10311.4840 6891.9141 74.9048 -81114.7248 351.2095 0.0000 0.0000 24490.6140 -37097.7977 311.2299 -61588.4117 -36916.8959 308.7264 -1.9173 2.4218 348926.4138 -8.0140 -7.9417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40990000 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: 40990500 143.277 184.429 104.538 184.429 579.955 -128.07 104.538 -128.07 35.1529 GPRESSURE: 40990500 300.397 429.39 -135.65 278.611 548.521 -151.721 253.897 -164.268 28.1479 PRESSAVG: 40990500 -48.1468 4.8938 3.12136 4.8938 6.68234 -13.6115 3.12136 -13.6115 6.32984 GPRESSAVG: 40990500 -48.5819 5.87049 3.11626 6.69673 6.24383 -11.4491 5.58504 -13.3761 7.43238 TIMING: 40990500 CPU: 22336.2, 0.00973623/step Wall: 22336.2, 0.00973623/step, 24.3663 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40990500 1934.3047 10306.2394 6858.9821 97.6196 -81813.5463 1038.8977 0.0000 0.0000 24460.0344 -37117.4684 310.8413 -61577.5028 -36944.6934 309.8938 252.7949 292.3550 349711.0813 -11.7115 -11.6352 PRESSURE: 40991000 -571.387 -201.079 184.545 -201.079 167.894 -60.9073 184.545 -60.9073 -161.482 GPRESSURE: 40991000 -326.197 -6.46931 196.405 -213.667 -77.1084 64.5131 70.2018 1.66543 -57.1172 PRESSAVG: 40991000 -62.8931 -9.83955 48.8107 -9.83955 12.6163 -56.4618 48.8107 -56.4618 7.01786 GPRESSAVG: 40991000 -60.785 -8.93982 48.2735 -10.0147 11.7873 -56.9717 49.0387 -56.9361 7.34137 TIMING: 40991000 CPU: 22341, 0.00960266/step Wall: 22341, 0.00960266/step, 24.0307 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40991000 1967.9658 10481.3422 6880.1679 86.8460 -81498.1958 723.3860 0.0000 0.0000 24320.1846 -37038.3033 309.0641 -61358.4879 -36864.4772 309.8664 -188.3251 -153.4741 351170.5543 -14.4197 -13.8854 LDB: ============= START OF LOAD BALANCING ============== 22346.1 LDB: ============== END OF LOAD BALANCING =============== 22346.1 LDB: =============== DONE WITH MIGRATION ================ 22346.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22346.5 LDB: Largest compute 2463 load 0.045640 is 13.8% of average load 0.329872 LDB: Average compute 0.012499 is 3.8% of average load 0.329872 LDB: TIME 22346.5 LOAD: AVG 0.329872 MAX 0.351086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22346.5 LOAD: AVG 0.329872 MAX 0.351086 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22346.5 LOAD: AVG 0.329872 MAX 0.349113 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22346.5 LDB: =============== DONE WITH MIGRATION ================ 22346.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 40991500 202.736 170.146 177.713 170.146 120.4 -166.982 177.713 -166.982 153.018 GPRESSURE: 40991500 79.0113 142.553 235.663 142.981 191.812 -173.068 69.8632 -15.4846 292.837 PRESSAVG: 40991500 -66.0247 -20.907 -33.0618 -20.907 13.294 -42.4498 -33.0618 -42.4498 14.1226 GPRESSAVG: 40991500 -66.4966 -19.9173 -30.186 -22.2561 12.2619 -42.5965 -32.1796 -42.5709 14.8424 TIMING: 40991500 CPU: 22345.9, 0.00966148/step Wall: 22345.9, 0.00966148/step, 24.1765 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40991500 1850.1351 10442.8164 6995.9625 90.7242 -81471.3164 565.7345 0.0000 0.0000 24491.9217 -37034.0221 311.2465 -61525.9438 -36851.0380 310.4333 158.7180 187.8870 349094.0879 -12.8694 -13.1308 PRESSURE: 40992000 -224.561 218.614 -272.099 218.614 486.074 -185.693 -272.099 -185.693 -138.726 GPRESSURE: 40992000 -202.243 66.109 -222.421 382.017 432.576 -115.905 -252.439 -228.182 -51.343 PRESSAVG: 40992000 -8.62098 16.9952 -15.6002 16.9952 3.79145 -64.4624 -15.6002 -64.4624 -6.19287 GPRESSAVG: 40992000 -10.0633 15.2376 -15.8049 16.082 2.51247 -64.9443 -14.8664 -63.5526 -5.96527 TIMING: 40992000 CPU: 22350.7, 0.00960447/step Wall: 22350.7, 0.00960446/step, 24.0325 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40992000 1911.6974 10468.3879 6930.1819 86.9474 -81307.2633 551.4479 0.0000 0.0000 24334.8156 -37023.7851 309.2500 -61358.6007 -36844.1217 310.9014 40.9289 59.6633 350679.4271 -3.6741 -4.5054 PRESSURE: 40992500 69.0995 242.046 468.268 242.046 312.97 -189.033 468.268 -189.033 1001.33 GPRESSURE: 40992500 170.271 233.915 557.941 413.215 255.7 1.1778 145.421 -386.147 1001.9 PRESSAVG: 40992500 -19.3153 -17.5079 0.668116 -17.5079 -17.1698 8.27736 0.668116 8.27736 3.11851 GPRESSAVG: 40992500 -18.7348 -18.5344 0.470315 -18.1465 -15.9632 10.1238 -1.71671 8.11543 1.4634 TIMING: 40992500 CPU: 22355.5, 0.00962053/step Wall: 22355.5, 0.00962053/step, 24.0714 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40992500 1827.1127 10373.4804 6902.3832 96.0069 -81604.2715 774.2103 0.0000 0.0000 24225.0721 -37406.0058 307.8554 -61631.0779 -37227.6224 309.2691 461.1331 475.9585 350017.6086 -11.1222 -11.0782 LDB: ============= START OF LOAD BALANCING ============== 22361.5 LDB: ============== END OF LOAD BALANCING =============== 22361.5 LDB: =============== DONE WITH MIGRATION ================ 22361.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22361.9 LDB: Largest compute 78 load 0.043124 is 13.0% of average load 0.330582 LDB: Average compute 0.012470 is 3.8% of average load 0.330582 LDB: TIME 22361.9 LOAD: AVG 0.330582 MAX 0.349293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22361.9 LOAD: AVG 0.330582 MAX 0.349293 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22361.9 LOAD: AVG 0.330582 MAX 0.349293 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22361.9 LDB: =============== DONE WITH MIGRATION ================ 22361.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 40993000 285.551 -15.2897 -23.1598 -15.2897 67.1267 308.371 -23.1598 308.371 285.22 GPRESSURE: 40993000 389.765 163.175 -124.884 -44.3371 61.2392 178.161 -55.5345 262.764 297.372 PRESSAVG: 40993000 8.3089 2.55549 6.06679 2.55549 -26.6696 -75.1236 6.06679 -75.1236 -16.4755 GPRESSAVG: 40993000 8.49327 3.31238 6.07368 1.92685 -26.7366 -75.5098 8.61475 -75.9269 -17.1211 TIMING: 40993000 CPU: 22360.3, 0.00968877/step Wall: 22360.3, 0.00968877/step, 24.2408 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40993000 1901.8161 10301.0908 6904.1528 92.2994 -81264.1063 607.4423 0.0000 0.0000 24360.7628 -37096.5422 309.5797 -61457.3049 -36928.6811 309.7324 212.6325 249.4586 350327.4235 -11.6120 -11.7881 PRESSURE: 40993500 0.612448 -61.5939 -7.40961 -61.5939 -707.273 166.974 -7.40961 166.974 -187 GPRESSURE: 40993500 185.602 173.823 286.164 -112.037 -724.632 183.208 -296.982 142.131 -247.464 PRESSAVG: 40993500 -26.884 -20.1748 12.9581 -20.1748 52.661 -43.4852 12.9581 -43.4852 -12.9991 GPRESSAVG: 40993500 -26.5419 -19.3353 14.749 -19.7735 52.3238 -42.6744 13.2267 -44.0706 -12.9939 TIMING: 40993500 CPU: 22365.1, 0.0096495/step Wall: 22365.1, 0.0096495/step, 24.1412 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40993500 1927.5611 10417.4036 6913.5717 98.9348 -81719.5310 706.8151 0.0000 0.0000 24521.3561 -37133.8885 311.6206 -61655.2446 -36950.6696 309.3077 -297.8868 -262.1646 349360.9473 4.2593 4.2627 PRESSURE: 40994000 -445.474 300.329 -74.855 300.329 -328.179 -17.0207 -74.855 -17.0207 253.32 GPRESSURE: 40994000 -385.756 205.287 -270.323 556.494 -182.415 -39.9948 80.0128 24.6689 120.806 PRESSAVG: 40994000 -41.5161 -18.404 9.66972 -18.404 -5.77618 -8.79271 9.66972 -8.79271 -7.1951 GPRESSAVG: 40994000 -42.0273 -20.0835 10.4258 -18.7823 -6.73971 -9.10398 10.2865 -6.00306 -7.76802 TIMING: 40994000 CPU: 22370, 0.00966109/step Wall: 22370, 0.00966109/step, 24.1688 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40994000 1913.4935 10294.0381 6941.4392 95.7362 -81387.9282 468.0292 0.0000 0.0000 24518.3432 -37156.8488 311.5823 -61675.1921 -36964.8965 310.2231 -173.4444 -149.1218 350262.3439 -18.1625 -18.8450 PRESSURE: 40994500 -144.475 6.04342 340.905 6.04342 -52.4293 -202.467 340.905 -202.467 -211.665 GPRESSURE: 40994500 -129.952 2.01096 441.703 166.679 -79.6773 -347.112 344.044 -144.442 -197.508 PRESSAVG: 40994500 4.64255 -89.5539 75.7907 -89.5539 23.6679 -28.6465 75.7907 -28.6465 -11.0988 GPRESSAVG: 40994500 3.17078 -88.5076 76.8629 -88.6371 24.8359 -28.0025 73.9412 -28.2683 -9.24557 TIMING: 40994500 CPU: 22374.8, 0.00964897/step Wall: 22374.8, 0.00964897/step, 24.1372 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40994500 1957.3426 10504.8671 6957.3184 93.0103 -81540.2017 670.4353 0.0000 0.0000 24292.6540 -37064.5741 308.7142 -61357.2281 -36887.1181 309.9795 -136.1897 -135.7127 350676.0261 5.7372 6.2537 LDB: ============= START OF LOAD BALANCING ============== 22377 LDB: ============== END OF LOAD BALANCING =============== 22377 LDB: =============== DONE WITH MIGRATION ================ 22377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22377.4 LDB: Largest compute 78 load 0.043816 is 13.3% of average load 0.330681 LDB: Average compute 0.012440 is 3.8% of average load 0.330681 LDB: TIME 22377.4 LOAD: AVG 0.330681 MAX 0.350087 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22377.4 LOAD: AVG 0.330681 MAX 0.350087 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22377.4 LOAD: AVG 0.330681 MAX 0.350087 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22377.4 LDB: =============== DONE WITH MIGRATION ================ 22377.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 40995000 -142.158 228.986 -337.556 228.986 -127.945 70.3115 -337.556 70.3115 -131.224 GPRESSURE: 40995000 -77.8573 368.384 -435.114 110.015 -90.2286 -84.9098 -234.85 -90.4759 -137.552 PRESSAVG: 40995000 36.3021 -18.2729 -12.8136 -18.2729 1.198 13.9751 -12.8136 13.9751 -5.89223 GPRESSAVG: 40995000 37.4104 -18.2874 -12.0758 -18.1924 1.11494 11.7532 -10.9057 15.1727 -4.42959 TIMING: 40995000 CPU: 22379.6, 0.00965495/step Wall: 22379.6, 0.00965495/step, 24.1508 hours remaining, 3914.511719 MB of memory 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 1847.6072 10465.5517 6937.6446 97.8788 -81359.6154 544.7967 0.0000 0.0000 24380.0660 -37086.0704 309.8251 -61466.1364 -36901.5650 310.2431 -133.7756 -101.8795 350312.8328 10.5360 11.3652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40995000 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: 40995500 280.823 -45.6033 -179.422 -45.6033 204.688 229.556 -179.422 229.556 531.794 GPRESSURE: 40995500 313.633 -104.734 -222.863 -44.082 255.2 172.578 -230.237 47.4539 495.307 PRESSAVG: 40995500 -8.7533 55.3567 23.0966 55.3567 -1.24191 -8.47446 23.0966 -8.47446 1.94794 GPRESSAVG: 40995500 -10.1547 53.4011 21.9922 56.0837 -0.706934 -7.28925 21.6599 -8.24863 1.90223 TIMING: 40995500 CPU: 22384.5, 0.00966597/step Wall: 22384.5, 0.00966597/step, 24.177 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40995500 1884.3439 10389.8317 6953.8502 76.4029 -81725.2541 892.1025 0.0000 0.0000 24576.2392 -36952.4835 312.3180 -61528.7227 -36763.8142 311.1295 339.1015 354.7134 350182.2462 -2.6824 -2.9865 PRESSURE: 40996000 -601.608 202.354 350.277 202.354 -383.503 102.098 350.277 102.098 -278.118 GPRESSURE: 40996000 -547.091 28.5343 456.282 30.3312 -350.934 258.566 153.141 -79.5102 -289.38 PRESSAVG: 40996000 -14.2156 -15.1937 6.84293 -15.1937 55.3788 -19.503 6.84293 -19.503 -18.9686 GPRESSAVG: 40996000 -12.8076 -11.8893 8.42494 -16.795 53.5741 -19.9899 8.15995 -20.2481 -19.2087 TIMING: 40996000 CPU: 22389.2, 0.00957107/step Wall: 22389.2, 0.00957107/step, 23.9383 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40996000 1959.8031 10375.3087 6945.6739 88.8935 -81105.6068 442.8944 0.0000 0.0000 24426.9915 -36866.0416 310.4214 -61293.0332 -36686.6671 310.7006 -421.0766 -395.8015 350257.4701 7.3982 7.1859 LDB: ============= START OF LOAD BALANCING ============== 22392.4 LDB: ============== END OF LOAD BALANCING =============== 22392.4 LDB: =============== DONE WITH MIGRATION ================ 22392.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22392.8 LDB: Largest compute 2552 load 0.044558 is 13.5% of average load 0.330643 LDB: Average compute 0.012421 is 3.8% of average load 0.330643 LDB: TIME 22392.8 LOAD: AVG 0.330643 MAX 0.352196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22392.8 LOAD: AVG 0.330643 MAX 0.352196 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22392.8 LOAD: AVG 0.330643 MAX 0.350186 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22392.8 LDB: =============== DONE WITH MIGRATION ================ 22392.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 40996500 107.357 217.707 138.406 217.707 68.0891 192.325 138.406 192.325 -484.085 GPRESSURE: 40996500 -60.2312 177.122 -11.6212 290.796 196.338 195.343 230.765 35.7981 -430.652 PRESSAVG: 40996500 -25.3969 -11.2817 54.745 -11.2817 20.208 10.667 54.745 10.667 -17.4919 GPRESSAVG: 40996500 -25.446 -12.4167 56.1608 -12.7918 18.9134 10.5293 56.4643 9.8546 -17.7458 TIMING: 40996500 CPU: 22394.1, 0.00962558/step Wall: 22394.1, 0.00962558/step, 24.0733 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40996500 1895.2828 10557.9346 6901.6349 88.5378 -81135.1427 528.6427 0.0000 0.0000 24380.4221 -36782.6878 309.8296 -61163.1099 -36616.9024 311.7105 -102.8797 -98.1819 351933.0813 -7.5603 -8.0928 PRESSURE: 40997000 -23.7379 -135.745 -238.478 -135.745 -767.087 0.489684 -238.478 0.489684 294.674 GPRESSURE: 40997000 26.1239 -156.214 -254.685 -308.948 -582.068 29.6852 -374.652 140.956 121.61 PRESSAVG: 40997000 27.4245 -66.0024 -5.42901 -66.0024 -8.99711 -1.3571 -5.42901 -1.3571 22.5833 GPRESSAVG: 40997000 26.3492 -67.3494 -5.52461 -65.8545 -7.27604 -1.29241 -7.92474 0.0757684 21.3687 TIMING: 40997000 CPU: 22398.8, 0.00959002/step Wall: 22398.8, 0.00959002/step, 23.983 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40997000 1953.1176 10417.9115 6900.5427 95.2854 -81302.1694 765.6478 0.0000 0.0000 24460.4137 -36709.2508 310.8461 -61169.6645 -36533.7027 311.1122 -165.3834 -144.7780 351010.0863 13.6702 13.4806 PRESSURE: 40997500 -527.467 177.171 260.691 177.171 -409.365 -26.0829 260.691 -26.0829 -451.386 GPRESSURE: 40997500 -493.612 159.07 124.021 31.0669 -488.816 38.1014 352.858 -105.495 -342.405 PRESSAVG: 40997500 -1.07645 -37.4613 -4.9248 -37.4613 21.3833 -24.3357 -4.9248 -24.3357 -18.97 GPRESSAVG: 40997500 -0.562131 -38.9826 -2.74211 -37.0428 21.5441 -24.6382 -5.91097 -22.6635 -18.3783 TIMING: 40997500 CPU: 22403.7, 0.00963024/step Wall: 22403.7, 0.00963024/step, 24.0823 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40997500 1948.7620 10398.3643 6948.4537 95.7673 -81478.7838 712.8568 0.0000 0.0000 24505.0269 -36869.5527 311.4131 -61374.5796 -36698.0673 311.7815 -462.7396 -441.6113 351668.0818 0.4456 0.8679 LDB: ============= START OF LOAD BALANCING ============== 22407.8 LDB: ============== END OF LOAD BALANCING =============== 22407.8 LDB: =============== DONE WITH MIGRATION ================ 22407.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22408.2 LDB: Largest compute 78 load 0.044573 is 13.5% of average load 0.329611 LDB: Average compute 0.012390 is 3.8% of average load 0.329611 LDB: TIME 22408.2 LOAD: AVG 0.329611 MAX 0.351536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22408.2 LOAD: AVG 0.329611 MAX 0.351536 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22408.2 LOAD: AVG 0.329611 MAX 0.348401 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22408.2 LDB: =============== DONE WITH MIGRATION ================ 22408.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 40998000 69.7394 269.753 125.645 269.753 149.404 -603.852 125.645 -603.852 394.206 GPRESSURE: 40998000 200.421 264.675 52.0695 100.606 201.706 -487.09 101.771 -445.255 263.133 PRESSAVG: 40998000 -7.20141 -64.233 6.62003 -64.233 -7.06577 2.93034 6.62003 2.93034 -21.0936 GPRESSAVG: 40998000 -8.37799 -64.1428 5.27252 -65.6385 -8.07171 3.4737 7.33847 3.32716 -18.7684 TIMING: 40998000 CPU: 22408.6, 0.00981494/step Wall: 22408.6, 0.00981494/step, 24.5428 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40998000 1863.8728 10541.7590 6933.3256 93.9813 -81459.6662 651.0607 0.0000 0.0000 24769.0272 -36606.6396 314.7680 -61375.6668 -36422.7002 311.6815 204.4498 221.7534 350892.1830 -11.7869 -11.7394 PRESSURE: 40998500 -257.55 34.2271 -177.199 34.2271 -542.692 -624.628 -177.199 -624.628 -480.842 GPRESSURE: 40998500 -312.752 238.716 -160.665 36.962 -477.516 -479.214 -176.955 -597.246 -397.022 PRESSAVG: 40998500 -14.4104 -23.4298 -25.1368 -23.4298 18.3565 -8.94771 -25.1368 -8.94771 11.2221 GPRESSAVG: 40998500 -13.1173 -23.4658 -26.1656 -25.6719 16.5156 -8.98523 -26.3104 -6.79807 10.7609 TIMING: 40998500 CPU: 22413.4, 0.00967199/step Wall: 22413.4, 0.00967199/step, 24.184 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40998500 1911.0323 10442.1808 7004.5290 88.0381 -81019.9665 416.9001 0.0000 0.0000 24520.6733 -36636.6128 311.6119 -61157.2861 -36452.1660 312.0326 -427.0280 -395.7632 352256.6115 5.0561 4.7198 PRESSURE: 40999000 -122.614 102.027 -60.4508 102.027 -51.13 138.984 -60.4508 138.984 -415.428 GPRESSURE: 40999000 -122.958 82.3404 2.58998 -47.9507 -48.0105 55.2987 -80.2955 53.7165 -300.342 PRESSAVG: 40999000 -26.3899 -29.0438 -56.6372 -29.0438 -4.94021 6.52248 -56.6372 6.52248 14.0879 GPRESSAVG: 40999000 -23.561 -29.9554 -58.2655 -29.6751 -5.27901 5.02356 -55.8988 5.91068 13.153 TIMING: 40999000 CPU: 22418.2, 0.00960405/step Wall: 22418.2, 0.00960405/step, 24.0128 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40999000 1892.4981 10528.2577 6888.1422 102.1629 -81289.2497 722.0571 0.0000 0.0000 24339.1261 -36817.0056 309.3048 -61156.1317 -36641.2626 311.2727 -196.3909 -157.1037 351022.6153 -5.7474 -5.2290 LDB: ============= START OF LOAD BALANCING ============== 22423.3 LDB: ============== END OF LOAD BALANCING =============== 22423.3 LDB: =============== DONE WITH MIGRATION ================ 22423.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22423.7 LDB: Largest compute 78 load 0.045063 is 13.7% of average load 0.329930 LDB: Average compute 0.012443 is 3.8% of average load 0.329930 LDB: TIME 22423.7 LOAD: AVG 0.32993 MAX 0.354734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22423.7 LOAD: AVG 0.32993 MAX 0.354734 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22423.7 LOAD: AVG 0.32993 MAX 0.349456 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22423.7 LDB: =============== DONE WITH MIGRATION ================ 22423.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 40999500 651.847 264.364 -513.639 264.364 -29.4283 -57.7164 -513.639 -57.7164 346.09 GPRESSURE: 40999500 758.798 269.345 -437.083 279.166 73.9064 84.9499 -400.193 -208.131 208.469 PRESSAVG: 40999500 -29.4744 -11.5324 -23.8397 -11.5324 -34.8073 -29.5868 -23.8397 -29.5868 -3.40613 GPRESSAVG: 40999500 -28.9429 -10.3258 -22.9165 -9.38553 -34.5511 -28.8511 -23.1314 -29.0815 -4.04035 TIMING: 40999500 CPU: 22423.1, 0.00970147/step Wall: 22423.1, 0.00970147/step, 24.255 hours remaining, 3914.511719 MB of memory in use. ENERGY: 40999500 1868.8382 10426.2680 6951.9971 75.3986 -81486.1602 792.8575 0.0000 0.0000 24451.8264 -36918.9744 310.7370 -61370.8008 -36747.6779 310.5508 322.8361 347.0576 350735.6306 -22.5626 -22.5114 PRESSURE: 41000000 296.342 -66.1976 50.6366 -66.1976 -101.08 33.4153 50.6366 33.4153 493.962 GPRESSURE: 41000000 345.783 11.4973 193.891 122.456 -102.035 114.284 117.436 129.927 484.117 PRESSAVG: 41000000 -23.2125 -29.3374 18.6324 -29.3374 38.6967 -7.48711 18.6324 -7.48711 -5.57698 GPRESSAVG: 41000000 -23.4706 -29.7584 17.777 -28.9504 38.569 -8.3125 18.3476 -6.09449 -4.8811 TIMING: 41000000 CPU: 22427.9, 0.00961768/step Wall: 22427.9, 0.00961768/step, 24.0442 hours remaining, 3914.511719 MB of memory 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 1878.3620 10436.9059 6925.5504 93.3464 -81318.5805 761.3751 0.0000 0.0000 24377.6511 -36845.3895 309.7944 -61223.0405 -36668.5618 309.8995 229.7415 242.6216 350895.5697 3.3024 3.4057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000000 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: 41000500 304.205 -372.108 76.1103 -372.108 -24.6281 45.5437 76.1103 45.5437 -210.114 GPRESSURE: 41000500 238.628 -288.085 -20.5029 -340.519 89.2145 -36.2917 151.138 183.442 -223.906 PRESSAVG: 41000500 41.6569 -38.4809 -11.5663 -38.4809 0.733008 -35.2282 -11.5663 -35.2282 19.1577 GPRESSAVG: 41000500 44.1457 -38.2825 -10.6352 -38.2787 1.56014 -34.899 -12.3457 -34.3448 19.428 TIMING: 41000500 CPU: 22432.7, 0.00972135/step Wall: 22432.7, 0.00972135/step, 24.302 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41000500 1906.5230 10567.9389 7015.7211 99.0106 -81869.4394 1054.1815 0.0000 0.0000 24483.5187 -36742.5457 311.1397 -61226.0644 -36572.5020 311.2706 23.1541 34.6454 350640.7123 20.5159 21.7113 LDB: ============= START OF LOAD BALANCING ============== 22438.8 LDB: ============== END OF LOAD BALANCING =============== 22438.8 LDB: =============== DONE WITH MIGRATION ================ 22438.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22439.2 LDB: Largest compute 78 load 0.046828 is 14.2% of average load 0.328846 LDB: Average compute 0.012441 is 3.8% of average load 0.328846 LDB: TIME 22439.2 LOAD: AVG 0.328846 MAX 0.35413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22439.2 LOAD: AVG 0.328846 MAX 0.35413 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22439.2 LOAD: AVG 0.328846 MAX 0.348385 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22439.2 LDB: =============== DONE WITH MIGRATION ================ 22439.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41001000 319.634 53.8302 3.46269 53.8302 240.624 100.727 3.46269 100.727 -343.631 GPRESSURE: 41001000 450.881 42.4807 -61.7791 169.086 234.533 42.4606 136.633 83.6346 -408.608 PRESSAVG: 41001000 62.8143 -43.7643 -31.0277 -43.7643 -66.2198 -5.97958 -31.0277 -5.97958 3.28135 GPRESSAVG: 41001000 62.7824 -41.8225 -31.0764 -43.6816 -66.675 -6.48915 -30.1308 -6.15436 1.88103 TIMING: 41001000 CPU: 22437.6, 0.00974269/step Wall: 22437.6, 0.00974269/step, 24.354 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41001000 1875.0031 10466.6251 6970.3688 96.7374 -81492.4546 841.4605 0.0000 0.0000 24514.9680 -36727.2917 311.5394 -61242.2597 -36539.1203 312.2184 72.2090 92.2686 350138.2032 -0.0414 -0.6705 PRESSURE: 41001500 -278.266 278.163 352.144 278.163 -235.26 50.2521 352.144 50.2521 291.849 GPRESSURE: 41001500 -84.1593 252.423 226.951 351.145 -179.029 33.8151 395.704 -87.7306 207.095 PRESSAVG: 41001500 -7.77312 0.429331 15.7103 0.429331 2.96422 11.6366 15.7103 11.6366 -18.4301 GPRESSAVG: 41001500 -9.94137 -1.3698 15.1513 2.50902 0.896113 10.966 14.6408 13.0226 -17.1808 TIMING: 41001500 CPU: 22442.4, 0.00969079/step Wall: 22442.4, 0.00969079/step, 24.2229 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41001500 1910.0499 10488.1188 6919.5495 90.8302 -81723.9045 761.0766 0.0000 0.0000 24266.7033 -37287.5762 308.3844 -61554.2796 -37112.9567 309.6136 -73.8924 -18.6978 350218.5854 -7.7463 -8.7420 PRESSURE: 41002000 -609.388 158.381 -140.754 158.381 -64.6557 -175.721 -140.754 -175.721 33.217 GPRESSURE: 41002000 -455.16 134.331 -105.268 125.372 -19.2599 -196.745 -298.276 -112.406 -45.8598 PRESSAVG: 41002000 67.1202 36.9158 8.60692 36.9158 24.0407 7.71247 8.60692 7.71247 -10.1575 GPRESSAVG: 41002000 67.4959 35.3375 8.82799 36.0586 24.7908 9.7216 8.84125 6.71377 -11.7968 TIMING: 41002000 CPU: 22447.3, 0.00971554/step Wall: 22447.3, 0.00971554/step, 24.2834 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41002000 1895.1240 10456.5164 6880.1452 96.4140 -81349.7627 396.4955 0.0000 0.0000 24306.4730 -37318.5946 308.8898 -61625.0676 -37137.6337 308.5112 -213.6089 -173.4267 349905.4746 27.0011 26.8300 PRESSURE: 41002500 396.894 -302.625 -94.9116 -302.625 305.449 126.857 -94.9116 126.857 -551.248 GPRESSURE: 41002500 354.5 -288.393 -143.402 -147.63 322.678 220.877 -174.892 -60.0543 -522.368 PRESSAVG: 41002500 -2.92313 -6.8816 25.0789 -6.8816 -26.0589 -107.878 25.0789 -107.878 -16.1488 GPRESSAVG: 41002500 -3.31736 -4.18515 25.7693 -7.71015 -26.2337 -107.822 23.9966 -106.204 -15.4122 TIMING: 41002500 CPU: 22452.1, 0.00967103/step Wall: 22452.1, 0.00967103/step, 24.1708 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41002500 1915.1421 10355.8835 6985.9435 93.8941 -81437.4589 620.8359 0.0000 0.0000 24275.7459 -37190.0138 308.4993 -61465.7597 -37019.9417 309.4001 50.3649 51.6031 348863.8299 -15.0436 -14.9878 LDB: ============= START OF LOAD BALANCING ============== 22454.3 LDB: ============== END OF LOAD BALANCING =============== 22454.3 LDB: =============== DONE WITH MIGRATION ================ 22454.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22454.7 LDB: Largest compute 77 load 0.044154 is 13.3% of average load 0.330786 LDB: Average compute 0.012505 is 3.8% of average load 0.330786 LDB: TIME 22454.7 LOAD: AVG 0.330786 MAX 0.363891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22454.7 LOAD: AVG 0.330786 MAX 0.363891 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22454.7 LOAD: AVG 0.330786 MAX 0.350339 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22454.7 LDB: =============== DONE WITH MIGRATION ================ 22454.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41003000 39.5715 14.4124 -33.6594 14.4124 -507.426 224.235 -33.6594 224.235 -198.086 GPRESSURE: 41003000 52.7106 -103.004 -95.0891 147.331 -399.407 171.305 -1.47606 92.3841 -261.016 PRESSAVG: 41003000 32.5659 -41.7974 55.9834 -41.7974 -54.8246 -96.8709 55.9834 -96.8709 2.85711 GPRESSAVG: 41003000 31.2503 -41.785 55.4585 -41.3239 -53.9991 -95.2726 54.407 -98.5152 2.19467 TIMING: 41003000 CPU: 22457, 0.00972777/step Wall: 22457, 0.00972777/step, 24.3113 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41003000 1894.0685 10428.0875 6963.6187 87.0590 -81585.0442 719.7362 0.0000 0.0000 24504.2347 -36988.2397 311.4030 -61492.4744 -36810.5512 308.8829 -221.9799 -202.5709 351165.5499 -6.4672 -6.8514 PRESSURE: 41003500 319.979 27.6025 -57.8252 27.6025 108.542 -25.342 -57.8252 -25.342 66.9457 GPRESSURE: 41003500 317.54 172.19 -89.2264 31.3094 168.913 160.877 -109.13 -131.075 22.1975 PRESSAVG: 41003500 43.0481 -24.9375 30.6668 -24.9375 -15.9672 28.7744 30.6668 28.7744 12.0694 GPRESSAVG: 41003500 44.5786 -23.8726 31.2168 -23.9753 -17.0098 29.2386 31.0241 26.1093 12.7398 TIMING: 41003500 CPU: 22461.9, 0.00971776/step Wall: 22461.9, 0.00971776/step, 24.2849 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41003500 1898.9589 10512.9443 6878.8831 114.7986 -81533.5993 638.9302 0.0000 0.0000 24280.5773 -37208.5070 308.5607 -61489.0843 -37037.3635 310.6151 165.1553 169.5500 349127.9065 13.0501 13.4362 PRESSURE: 41004000 29.7427 -225.446 230.809 -225.446 458.686 -279.107 230.809 -279.107 222.642 GPRESSURE: 41004000 55.7203 -112.062 210.223 -293.09 390.777 -98.7943 249.318 -246.205 356.012 PRESSAVG: 41004000 35.5325 -84.5867 -6.62997 -84.5867 -0.157028 18.879 -6.62997 18.879 -8.44335 GPRESSAVG: 41004000 35.4554 -82.4115 -8.19388 -85.9906 0.627451 18.1139 -7.31295 19.2511 -7.0086 TIMING: 41004000 CPU: 22466.7, 0.0096578/step Wall: 22466.7, 0.0096578/step, 24.1338 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41004000 1896.1549 10491.4096 6911.1439 91.4931 -81524.9304 638.2387 0.0000 0.0000 24234.5780 -37261.9122 307.9762 -61496.4902 -37076.2098 309.5238 237.0234 267.5031 350620.1476 8.9774 9.6914 LDB: ============= START OF LOAD BALANCING ============== 22469.8 LDB: ============== END OF LOAD BALANCING =============== 22469.8 LDB: =============== DONE WITH MIGRATION ================ 22469.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22470.2 LDB: Largest compute 78 load 0.044758 is 13.5% of average load 0.330978 LDB: Average compute 0.012472 is 3.8% of average load 0.330978 LDB: TIME 22470.2 LOAD: AVG 0.330978 MAX 0.353851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22470.2 LOAD: AVG 0.330978 MAX 0.353851 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22470.2 LOAD: AVG 0.330978 MAX 0.350335 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22470.2 LDB: =============== DONE WITH MIGRATION ================ 22470.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41004500 164.68 -82.5708 -449.129 -82.5708 21.4858 -47.1492 -449.129 -47.1492 -519.911 GPRESSURE: 41004500 313.045 -173.607 -447.027 -133.99 -64.9188 -20.7324 -402.326 34.0085 -484.446 PRESSAVG: 41004500 5.00218 -58.9971 -12.2891 -58.9971 -64.9064 -0.813314 -12.2891 -0.813314 -0.0205419 GPRESSAVG: 41004500 4.69519 -57.8966 -11.8237 -58.964 -65.71 1.80134 -10.7558 -1.87228 -0.323233 TIMING: 41004500 CPU: 22471.5, 0.00964143/step Wall: 22471.5, 0.00964143/step, 24.0915 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41004500 1957.8937 10518.2473 6867.4710 94.3485 -81478.8010 567.7519 0.0000 0.0000 24596.2528 -36876.8359 312.5724 -61473.0887 -36702.9345 310.1542 -111.2482 -78.7734 348944.9781 -19.9749 -20.4460 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 92.2596 -34.9551 72.2539 -34.9551 24.3425 110.436 72.2539 110.436 161.226 GPRESSURE: 41005000 -58.2522 20.9954 116.89 129.285 215.71 51.685 299.459 129.836 212.287 PRESSAVG: 41005000 21.416 78.004 39.4997 78.004 2.52556 -23.6168 39.4997 -23.6168 2.15743 GPRESSAVG: 41005000 20.0755 79.6277 39.3233 78.3079 5.66564 -24.5272 39.4831 -23.4105 1.95109 TIMING: 41005000 CPU: 22476.3, 0.00959324/step Wall: 22476.3, 0.00959325/step, 23.9698 hours remaining, 3914.511719 MB of memory 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 1968.6363 10528.9743 6904.7185 94.2448 -81666.1087 657.0205 0.0000 0.0000 24660.2623 -36852.2521 313.3858 -61512.5144 -36672.4818 310.5892 92.6095 123.2481 350525.9518 8.6997 9.2307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41005000 PRESSURE: 41005500 426.792 -182.812 374.472 -182.812 245.026 324.372 374.472 324.372 843.805 GPRESSURE: 41005500 499.874 -155.641 234.831 -116.117 278.025 307.172 59.8698 478.352 796.192 PRESSAVG: 41005500 22.5942 94.8065 -47.8219 94.8065 -35.0547 -3.62189 -47.8219 -3.62189 21.2161 GPRESSAVG: 41005500 23.341 94.8035 -48.072 95.4539 -37.0067 -5.3335 -46.3582 -4.34751 23.0152 TIMING: 41005500 CPU: 22481.2, 0.00969096/step Wall: 22481.2, 0.00969096/step, 24.2126 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41005500 1948.1361 10496.7021 6894.2716 90.0610 -81484.7035 803.7428 0.0000 0.0000 24627.8585 -36623.9314 312.9740 -61251.7899 -36444.8686 312.2710 505.2076 524.6968 350250.5697 2.9186 3.1165 LDB: ============= START OF LOAD BALANCING ============== 22485.2 LDB: ============== END OF LOAD BALANCING =============== 22485.2 LDB: =============== DONE WITH MIGRATION ================ 22485.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22485.6 LDB: Largest compute 78 load 0.046082 is 13.9% of average load 0.331726 LDB: Average compute 0.012458 is 3.8% of average load 0.331726 LDB: TIME 22485.6 LOAD: AVG 0.331726 MAX 0.361519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22485.6 LOAD: AVG 0.331726 MAX 0.361519 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22485.6 LOAD: AVG 0.331726 MAX 0.351022 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22485.6 LDB: =============== DONE WITH MIGRATION ================ 22485.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41006000 85.7265 -97.6319 -127.282 -97.6319 266.558 134.251 -127.282 134.251 213.192 GPRESSURE: 41006000 80.274 -56.9467 -178.95 -182.939 336.547 96.5772 -32.748 43.8583 124.975 PRESSAVG: 41006000 15.1533 34.7938 -59.128 34.7938 -26.384 16.4243 -59.128 16.4243 -9.09224 GPRESSAVG: 41006000 15.7545 34.2719 -58.3526 34.3187 -25.0261 18.5195 -59.1711 17.2056 -9.98621 TIMING: 41006000 CPU: 22485.9, 0.00959353/step Wall: 22485.9, 0.00959353/step, 23.9678 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41006000 1880.3450 10367.2823 6948.7364 89.1452 -81255.9606 523.2818 0.0000 0.0000 24492.9417 -36954.2281 311.2595 -61447.1698 -36766.8888 311.0906 188.4922 180.5986 352380.6361 -6.7743 -6.4193 PRESSURE: 41006500 78.2957 183.439 326.984 183.439 367.676 283.844 326.984 283.844 -405.416 GPRESSURE: 41006500 90.8862 203.38 321.845 249.606 553.885 277.907 335.706 45.0757 -499.436 PRESSAVG: 41006500 23.5372 28.5876 -31.3449 28.5876 11.4898 4.76812 -31.3449 4.76812 0.812146 GPRESSAVG: 41006500 23.1545 29.132 -33.0177 31.3342 12.3766 4.12637 -31.323 3.36094 0.794763 TIMING: 41006500 CPU: 22490.8, 0.00963664/step Wall: 22490.8, 0.00963664/step, 24.0742 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41006500 1930.4485 10512.7159 6922.1056 94.1584 -81476.9629 673.7618 0.0000 0.0000 24404.7769 -36938.9957 310.1391 -61343.7726 -36774.8087 310.4591 13.5185 48.4450 351423.4890 11.9464 12.1086 PRESSURE: 41007000 257.848 257.059 -53.4253 257.059 193.406 142.775 -53.4253 142.775 242.73 GPRESSURE: 41007000 340.818 44.9099 -59.998 324.622 303.911 170.549 -141.794 137.284 154.789 PRESSAVG: 41007000 10.6788 -7.21489 13.3488 -7.21489 4.86816 -29.6074 13.3488 -29.6074 9.15512 GPRESSAVG: 41007000 8.82282 -7.86271 14.2861 -6.84082 3.67241 -30.3299 12.4805 -26.2419 9.26027 TIMING: 41007000 CPU: 22495.6, 0.009617/step Wall: 22495.6, 0.009617/step, 24.0238 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41007000 1898.3880 10414.0912 6930.0761 87.4555 -81584.8958 794.6975 0.0000 0.0000 24354.9199 -37105.2676 309.5055 -61460.1875 -36922.8657 310.7689 231.3278 266.5062 350069.8878 8.2340 7.2518 LDB: ============= START OF LOAD BALANCING ============== 22500.7 LDB: ============== END OF LOAD BALANCING =============== 22500.7 LDB: =============== DONE WITH MIGRATION ================ 22500.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22501 LDB: Largest compute 119 load 0.045623 is 13.9% of average load 0.329375 LDB: Average compute 0.012442 is 3.8% of average load 0.329375 LDB: TIME 22501 LOAD: AVG 0.329375 MAX 0.367495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22501 LOAD: AVG 0.329375 MAX 0.367495 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22501 LOAD: AVG 0.329375 MAX 0.348967 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22501 LDB: =============== DONE WITH MIGRATION ================ 22501 Info: useSync: 1 useProxySync: 0 PRESSURE: 41007500 544.419 -24.1544 -145.127 -24.1544 -18.4887 -49.5433 -145.127 -49.5433 -189.868 GPRESSURE: 41007500 411.313 63.9781 -132.397 -9.4103 234.69 -125.234 -160.946 -77.6427 -199.197 PRESSAVG: 41007500 -4.55805 12.6777 -28.467 12.6777 17.6376 55.7196 -28.467 55.7196 12.4654 GPRESSAVG: 41007500 -4.03783 12.9304 -27.7636 15.4723 17.44 55.8589 -28.0059 57.5247 13.422 TIMING: 41007500 CPU: 22500.4, 0.00965228/step Wall: 22500.4, 0.00965228/step, 24.1106 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41007500 1875.6177 10394.1151 6934.8344 90.0952 -81304.3688 572.7141 0.0000 0.0000 24357.4104 -37079.5818 309.5371 -61436.9922 -36901.3157 309.8724 112.0207 148.9352 351364.7536 8.5150 8.9414 PRESSURE: 41008000 -59.414 -148.786 -21.5 -148.786 -166.076 -155.138 -21.5 -155.138 271.472 GPRESSURE: 41008000 20.3453 -282.045 156.837 -8.88333 -134.602 -175.876 -167.598 94.9737 207.897 PRESSAVG: 41008000 -17.4227 -12.1317 23.2204 -12.1317 -10.0429 -17.69 23.2204 -17.69 -10.7913 GPRESSAVG: 41008000 -17.6144 -11.0532 24.1893 -13.8277 -9.38315 -15.5621 20.4927 -19.6765 -11.6109 TIMING: 41008000 CPU: 22505.2, 0.00961353/step Wall: 22505.2, 0.00961353/step, 24.0125 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41008000 1926.3257 10347.7459 6929.5277 89.3136 -81569.6025 759.6177 0.0000 0.0000 24283.9671 -37233.1049 308.6038 -61517.0720 -37058.2675 309.7622 15.3272 31.2134 350231.9314 -12.7523 -12.8695 PRESSURE: 41008500 485.933 416.035 184.959 416.035 362.738 354.661 184.959 354.661 249.991 GPRESSURE: 41008500 434.062 365.787 243.835 384.114 535.263 321.395 -27.3595 257.951 261.494 PRESSAVG: 41008500 -1.49795 19.8486 23.6514 19.8486 -10.0826 -14.0736 23.6514 -14.0736 -2.45995 GPRESSAVG: 41008500 -2.55294 21.6023 23.601 20.8249 -11.6764 -15.7041 24.174 -14.3537 -0.712188 TIMING: 41008500 CPU: 22510, 0.00958757/step Wall: 22510, 0.00958757/step, 23.9463 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41008500 1897.2010 10461.5083 6913.1548 95.5701 -81968.8473 922.7724 0.0000 0.0000 24395.8347 -37282.8060 310.0254 -61678.6408 -37103.1549 309.4005 366.2206 410.2728 350813.5952 -4.6802 -4.9805 LDB: ============= START OF LOAD BALANCING ============== 22516 LDB: ============== END OF LOAD BALANCING =============== 22516 LDB: =============== DONE WITH MIGRATION ================ 22516 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22516.4 LDB: Largest compute 2463 load 0.046386 is 14.0% of average load 0.330178 LDB: Average compute 0.012507 is 3.8% of average load 0.330178 LDB: TIME 22516.4 LOAD: AVG 0.330178 MAX 0.352754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22516.4 LOAD: AVG 0.330178 MAX 0.352754 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22516.4 LOAD: AVG 0.330178 MAX 0.349738 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22516.4 LDB: =============== DONE WITH MIGRATION ================ 22516.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41009000 72.8751 -133.689 49.475 -133.689 -403.078 -78.8245 49.475 -78.8245 546.451 GPRESSURE: 41009000 197.152 -125.252 94.3376 38.7451 -315.409 -13.5462 192.352 -74.3264 429.845 PRESSAVG: 41009000 45.2491 9.30429 -21.0188 9.30429 14.6597 -10.1143 -21.0188 -10.1143 -9.72864 GPRESSAVG: 41009000 46.4789 9.39675 -21.165 9.60278 15.5618 -8.96032 -20.9501 -10.1848 -9.13225 TIMING: 41009000 CPU: 22514.8, 0.00966124/step Wall: 22514.8, 0.00966124/step, 24.129 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41009000 1854.0399 10426.5497 6929.5729 93.9780 -81778.8573 869.9356 0.0000 0.0000 24362.3335 -37242.4477 309.5997 -61604.7811 -37067.5322 309.2168 72.0827 103.8629 348980.5098 16.7267 17.6362 PRESSURE: 41009500 -28.0457 -245.079 -288.436 -245.079 252.801 196.409 -288.436 196.409 -179.569 GPRESSURE: 41009500 31.0117 -170.654 -370.061 -151.309 111.801 23.1797 -22.1798 284.609 -101.491 PRESSAVG: 41009500 8.04582 7.41842 -24.3376 7.41842 -32.9537 -8.57967 -24.3376 -8.57967 26.9108 GPRESSAVG: 41009500 9.17303 5.51501 -24.223 7.52499 -32.7569 -8.4787 -23.0718 -8.59962 27.602 TIMING: 41009500 CPU: 22519.6, 0.00962533/step Wall: 22519.6, 0.00962533/step, 24.0379 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41009500 1917.3892 10461.9625 6894.7597 84.5429 -81294.1607 413.8631 0.0000 0.0000 24515.4606 -37006.1827 311.5457 -61521.6433 -36821.2716 309.6849 15.0622 13.7737 350384.2124 0.6676 1.3394 PRESSURE: 41010000 418.784 -199.008 -171.598 -199.008 167.448 368.182 -171.598 368.182 -172.201 GPRESSURE: 41010000 516.304 -252.47 -89.128 -23.8148 128.694 436.997 -150.449 250.165 -117.406 PRESSAVG: 41010000 -59.2516 -12.778 20.0385 -12.778 34.6172 -22.6265 20.0385 -22.6265 -4.4016 GPRESSAVG: 41010000 -58.704 -12.8588 21.4235 -9.94466 33.7837 -22.2509 20.4485 -23.8891 -3.79634 TIMING: 41010000 CPU: 22524.5, 0.00966731/step Wall: 22524.5, 0.00966731/step, 24.1414 hours remaining, 3914.511719 MB of memory 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 1904.4143 10467.0963 6853.5876 95.0215 -80976.7809 486.4696 0.0000 0.0000 24248.0222 -36922.1693 308.1470 -61170.1915 -36758.4755 310.0767 138.0104 175.8638 350676.5035 -9.6786 -9.5722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41010000 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: 41010500 198.105 -96.922 -512.745 -96.922 140.747 129.23 -512.745 129.23 -227.433 GPRESSURE: 41010500 248.975 94.1022 -622.971 -80.5755 45.4766 117.016 -548.236 99.3748 -160.458 PRESSAVG: 41010500 -18.6729 1.13367 6.04088 1.13367 -17.6626 -0.371583 6.04088 -0.371583 -0.83769 GPRESSAVG: 41010500 -18.856 1.95239 7.28619 1.15274 -18.3543 -0.737409 5.43627 -0.734378 1.10961 TIMING: 41010500 CPU: 22529.3, 0.00970396/step Wall: 22529.3, 0.00970396/step, 24.2316 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41010500 1828.9009 10467.6628 6931.2391 101.6971 -81056.2727 447.3521 0.0000 0.0000 24514.7935 -36764.6272 311.5372 -61279.4206 -36583.4229 311.3214 37.1397 44.6645 348820.5799 -12.3911 -12.0336 LDB: ============= START OF LOAD BALANCING ============== 22531.5 LDB: ============== END OF LOAD BALANCING =============== 22531.5 LDB: =============== DONE WITH MIGRATION ================ 22531.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22531.9 LDB: Largest compute 77 load 0.043848 is 13.3% of average load 0.330286 LDB: Average compute 0.012472 is 3.8% of average load 0.330286 LDB: TIME 22531.9 LOAD: AVG 0.330286 MAX 0.358314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22531.9 LOAD: AVG 0.330286 MAX 0.358314 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22531.9 LOAD: AVG 0.330286 MAX 0.349927 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22531.9 LDB: =============== DONE WITH MIGRATION ================ 22531.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41011000 67.5193 -123.384 2.55136 -123.384 -94.1126 313.03 2.55136 313.03 288.728 GPRESSURE: 41011000 109.158 -94.1653 -77.5153 -107.481 -57.3837 361.48 -59.3214 190.384 289.309 PRESSAVG: 41011000 -1.81483 -8.48878 34.5015 -8.48878 -8.45564 -11.7416 34.5015 -11.7416 19.8313 GPRESSAVG: 41011000 -1.60484 -7.34987 35.0453 -7.57983 -8.90236 -11.1361 36.1064 -12.5204 19.5937 TIMING: 41011000 CPU: 22534.2, 0.00977776/step Wall: 22534.2, 0.00977777/step, 24.4145 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41011000 1915.5431 10501.3863 6907.1083 98.7368 -81371.7183 661.5832 0.0000 0.0000 24362.7003 -36924.6603 309.6044 -61287.3606 -36756.3063 310.8826 87.3782 113.6944 351352.7884 3.1869 3.0288 PRESSURE: 41011500 38.2922 -117.94 -433.181 -117.94 13.5305 -187.369 -433.181 -187.369 58.9775 GPRESSURE: 41011500 277.632 18.9571 -491.714 -22.4561 -112.304 -179.021 -277.013 -254.304 52.1248 PRESSAVG: 41011500 -5.50301 16.427 -43.6619 16.427 -48.1536 -39.7389 -43.6619 -39.7389 11.4257 GPRESSAVG: 41011500 -5.01615 15.9403 -46.2749 16.535 -49.0517 -40.3926 -43.7151 -41.1007 11.6038 TIMING: 41011500 CPU: 22539, 0.00963437/step Wall: 22539, 0.00963437/step, 24.0552 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41011500 1974.1951 10413.4587 6992.1510 87.2145 -81442.1254 597.8519 0.0000 0.0000 24556.3372 -36820.9170 312.0651 -61377.2542 -36640.1683 311.0560 36.9334 72.4843 350701.1383 -14.0770 -14.1547 PRESSURE: 41012000 30.5856 185.749 93.9014 185.749 591.1 2.15275 93.9014 2.15275 -42.6748 GPRESSURE: 41012000 18.3309 328.849 13.2799 114.421 611.733 -274.397 289.388 139.107 9.91864 PRESSAVG: 41012000 -8.05842 -20.5823 -11.5442 -20.5823 17.2534 -9.73967 -11.5442 -9.73967 21.9348 GPRESSAVG: 41012000 -6.381 -21.7956 -10.1362 -21.868 17.3713 -8.77423 -10.8736 -10.2076 20.8673 TIMING: 41012000 CPU: 22543.9, 0.00971796/step Wall: 22543.9, 0.00971796/step, 24.2625 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41012000 1913.8465 10541.4531 6899.0217 68.0280 -81300.8938 596.5942 0.0000 0.0000 24550.3573 -36731.5929 311.9891 -61281.9502 -36553.2542 311.7727 193.0035 213.3276 350859.9250 10.3766 10.6192 LDB: ============= START OF LOAD BALANCING ============== 22547.1 LDB: ============== END OF LOAD BALANCING =============== 22547.1 LDB: =============== DONE WITH MIGRATION ================ 22547.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22547.5 LDB: Largest compute 119 load 0.046124 is 14.0% of average load 0.329243 LDB: Average compute 0.012445 is 3.8% of average load 0.329243 LDB: TIME 22547.5 LOAD: AVG 0.329243 MAX 0.355715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22547.5 LOAD: AVG 0.329243 MAX 0.355715 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22547.5 LOAD: AVG 0.329243 MAX 0.348443 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22547.5 LDB: =============== DONE WITH MIGRATION ================ 22547.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41012500 336.309 -298.153 -236.117 -298.153 -4.92146 -30.4264 -236.117 -30.4264 371.069 GPRESSURE: 41012500 259.717 -213.722 -165.899 -124.247 193.236 140.756 -287.266 -212.354 331.688 PRESSAVG: 41012500 31.833 -1.21649 2.55958 -1.21649 -44.066 15.9294 2.55958 15.9294 19.9525 GPRESSAVG: 41012500 31.4578 -1.96429 1.23622 -3.27362 -44.2446 14.9226 2.78704 17.6686 21.3565 TIMING: 41012500 CPU: 22548.7, 0.00968649/step Wall: 22548.7, 0.00968649/step, 24.1826 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41012500 1934.9812 10443.5568 6907.8792 93.5888 -81603.6458 711.2214 0.0000 0.0000 24197.3165 -37315.1019 307.5026 -61512.4184 -37132.4457 310.4663 234.1523 261.5469 349251.1129 2.5732 2.8566 PRESSURE: 41013000 85.0664 -96.9106 -448.976 -96.9106 -226.764 -47.3175 -448.976 -47.3175 66.9924 GPRESSURE: 41013000 45.1735 -109.244 -442.736 -74.7568 -222.584 -24.6972 -287.996 4.40691 111.599 PRESSAVG: 41013000 -26.5285 -50.2546 2.77373 -50.2546 0.186806 -65.8062 2.77373 -65.8062 -22.747 GPRESSAVG: 41013000 -26.8981 -48.8952 4.80203 -49.128 -1.27134 -65.9213 3.35375 -66.0682 -24.0998 TIMING: 41013000 CPU: 22553.6, 0.00962554/step Wall: 22553.6, 0.00962554/step, 24.0291 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41013000 1895.0397 10445.2109 6968.4695 94.1268 -81392.5375 560.0374 0.0000 0.0000 24369.4647 -37060.1884 309.6903 -61429.6532 -36869.6443 309.8140 -24.9018 -21.9372 349012.7603 -16.3629 -17.4231 PRESSURE: 41013500 -579.903 23.3451 -72.2265 23.3451 -285.075 105.394 -72.2265 105.394 -565.949 GPRESSURE: 41013500 -506.522 79.2452 -107.142 29.4605 -394.316 -35.5184 -134.339 129.571 -497.025 PRESSAVG: 41013500 -53.5631 -7.71613 -8.13091 -7.71613 34.0318 9.15376 -8.13091 9.15376 -13.1154 GPRESSAVG: 41013500 -53.8044 -6.47258 -10.214 -8.34557 33.1322 7.51189 -9.00815 6.53918 -14.3208 TIMING: 41013500 CPU: 22558.4, 0.00964684/step Wall: 22558.4, 0.00964683/step, 24.0809 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41013500 1943.7564 10396.8166 6894.5289 83.6769 -81634.4973 689.3940 0.0000 0.0000 24434.1163 -37192.2082 310.5119 -61626.3245 -37013.6069 310.3713 -476.9756 -465.9546 349692.5331 -10.8822 -11.6643 LDB: ============= START OF LOAD BALANCING ============== 22562.5 LDB: ============== END OF LOAD BALANCING =============== 22562.5 LDB: =============== DONE WITH MIGRATION ================ 22562.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22562.9 LDB: Largest compute 78 load 0.043684 is 13.2% of average load 0.330518 LDB: Average compute 0.012528 is 3.8% of average load 0.330518 LDB: TIME 22562.9 LOAD: AVG 0.330518 MAX 0.354471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22562.9 LOAD: AVG 0.330518 MAX 0.354471 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22562.9 LOAD: AVG 0.330518 MAX 0.349105 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22562.9 LDB: =============== DONE WITH MIGRATION ================ 22562.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41014000 -356.157 -228.242 197.914 -228.242 467.235 410.623 197.914 410.623 -215.449 GPRESSURE: 41014000 -132.162 -186.373 55.0965 -150.897 423.766 352.924 192.906 220.444 -254.569 PRESSAVG: 41014000 -28.8948 -9.25195 8.79673 -9.25195 82.8139 -0.778585 8.79673 -0.778585 18.1009 GPRESSAVG: 41014000 -27.5222 -11.5633 6.79629 -8.41633 81.991 0.0367295 8.64424 -4.14553 16.4481 TIMING: 41014000 CPU: 22563.2, 0.00969385/step Wall: 22563.2, 0.00969385/step, 24.1969 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41014000 1939.6843 10386.8493 6940.5241 93.9091 -81412.2723 602.9223 0.0000 0.0000 24394.6708 -37053.7125 310.0107 -61448.3832 -36873.7041 309.3836 -34.7905 12.3452 350094.1994 24.0067 23.6390 PRESSURE: 41014500 95.4943 337.343 -253.085 337.343 -362.568 -365.785 -253.085 -365.785 357.792 GPRESSURE: 41014500 172.109 216.067 -98.2088 291.497 -345.702 -287.737 -288.398 -383.359 386.121 PRESSAVG: 41014500 5.98125 6.92928 48.9868 6.92928 -84.9821 18.4771 48.9868 18.4771 -12.4263 GPRESSAVG: 41014500 6.02503 7.2747 51.3498 6.33508 -84.2536 18.5033 46.1852 17.6349 -12.1938 TIMING: 41014500 CPU: 22568.1, 0.00970146/step Wall: 22568.1, 0.00970146/step, 24.2146 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41014500 1898.3333 10353.3319 6909.1701 104.0565 -81127.0749 530.8387 0.0000 0.0000 24406.4100 -36924.9346 310.1598 -61331.3445 -36743.0018 310.6604 30.2394 70.8427 351906.1859 -30.4757 -30.1408 WRITING COORDINATES TO DCD FILE AT STEP 41015000 WRITING COORDINATES TO RESTART FILE AT STEP 41015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41015000 -606.172 -47.3313 -19.1017 -47.3313 778.116 -225.96 -19.1017 -225.96 -131.515 GPRESSURE: 41015000 -474.934 -83.1791 99.9558 13.7084 691.513 -54.9272 20.7102 -136.482 -134.955 PRESSAVG: 41015000 6.45404 -20.185 -16.9512 -20.185 -5.8682 -25.9578 -16.9512 -25.9578 2.85972 GPRESSAVG: 41015000 6.54382 -19.1299 -18.0712 -19.9351 -5.35905 -27.3851 -15.5063 -25.7699 2.24718 TIMING: 41015000 CPU: 22572.9, 0.0096884/step Wall: 22572.9, 0.0096884/step, 24.1806 hours remaining, 3914.511719 MB of memory 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 1924.5236 10359.7765 6924.8940 92.2625 -81500.8381 747.0818 0.0000 0.0000 24496.8132 -36955.4865 311.3087 -61452.2997 -36777.7180 310.1522 13.4763 27.2080 350446.1500 1.1485 1.1440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41015000 WRITING VELOCITIES TO RESTART FILE AT STEP 41015000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22578 LDB: ============== END OF LOAD BALANCING =============== 22578 LDB: =============== DONE WITH MIGRATION ================ 22578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22578.4 LDB: Largest compute 78 load 0.042687 is 12.9% of average load 0.331080 LDB: Average compute 0.012431 is 3.8% of average load 0.331080 LDB: TIME 22578.4 LOAD: AVG 0.33108 MAX 0.35273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22578.4 LOAD: AVG 0.33108 MAX 0.35273 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22578.4 LOAD: AVG 0.33108 MAX 0.348887 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22578.4 LDB: =============== DONE WITH MIGRATION ================ 22578.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41015500 -175.872 12.583 134.578 12.583 423.693 387.401 134.578 387.401 80.5513 GPRESSURE: 41015500 -116.743 243.128 78.7226 86.825 361.399 352.399 192.912 287.373 120.43 PRESSAVG: 41015500 -95.5242 1.62239 8.8828 1.62239 63.0161 35.8664 8.8828 35.8664 8.00509 GPRESSAVG: 41015500 -92.4776 4.13998 9.31542 1.19411 61.6608 37.5643 7.91972 34.0467 7.32508 TIMING: 41015500 CPU: 22577.8, 0.00977654/step Wall: 22577.8, 0.00977654/step, 24.3992 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41015500 1868.7943 10332.7185 6893.0876 94.2882 -81399.0191 562.2928 0.0000 0.0000 24398.5751 -37249.2625 310.0603 -61647.8377 -37058.4920 310.4278 109.4575 121.6951 350118.1947 -8.1677 -7.8305 PRESSURE: 41016000 104.573 -392.067 16.5693 -392.067 -178.562 -148.282 16.5693 -148.282 311.963 GPRESSURE: 41016000 130.953 -452.345 100.932 -279.874 -182.901 -102.773 -273.5 -14.9429 334.884 PRESSAVG: 41016000 -66.5341 -7.56476 -9.92947 -7.56476 87.5368 18.4001 -9.92947 18.4001 -14.8595 GPRESSAVG: 41016000 -65.5228 -9.27934 -11.2404 -7.22754 89.2916 17.4335 -8.62944 19.784 -14.9075 TIMING: 41016000 CPU: 22582.6, 0.00961614/step Wall: 22582.6, 0.00961614/step, 23.9976 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41016000 1942.8646 10481.3996 6910.3894 99.9588 -81696.4517 574.4255 0.0000 0.0000 24476.6260 -37210.7879 311.0521 -61687.4138 -37032.1695 308.8612 79.3246 94.3121 348707.5274 2.0477 2.9538 PRESSURE: 41016500 135.563 58.3612 -42.5279 58.3612 -399.894 283.008 -42.5279 283.008 4.58433 GPRESSURE: 41016500 45.601 77.2748 -61.9815 40.6596 -264.27 288.482 -136.091 256.448 31.0599 PRESSAVG: 41016500 14.4619 5.46451 -17.669 5.46451 -13.793 11.2149 -17.669 11.2149 3.56494 GPRESSAVG: 41016500 15.7197 6.47724 -18.1155 4.7033 -13.6762 12.5329 -17.7759 10.8997 2.74015 TIMING: 41016500 CPU: 22587.4, 0.00966146/step Wall: 22587.4, 0.00966146/step, 24.1094 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41016500 1980.0173 10473.6816 6960.4483 88.7064 -81464.0038 651.9972 0.0000 0.0000 24545.4282 -36763.7248 311.9265 -61309.1530 -36587.4572 310.9611 -86.5824 -62.5362 349811.9654 1.4113 1.5946 LDB: ============= START OF LOAD BALANCING ============== 22593.5 LDB: ============== END OF LOAD BALANCING =============== 22593.5 LDB: =============== DONE WITH MIGRATION ================ 22593.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22593.9 LDB: Largest compute 78 load 0.044236 is 13.4% of average load 0.330358 LDB: Average compute 0.012472 is 3.8% of average load 0.330358 LDB: TIME 22593.9 LOAD: AVG 0.330358 MAX 0.352142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22593.9 LOAD: AVG 0.330358 MAX 0.352142 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22593.9 LOAD: AVG 0.330358 MAX 0.349383 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22593.9 LDB: =============== DONE WITH MIGRATION ================ 22593.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41017000 80.5897 48.8902 -141.808 48.8902 30.3001 471.499 -141.808 471.499 -94.2578 GPRESSURE: 41017000 226.885 35.5652 -11.5066 -103.744 53.6778 436.377 84.4656 312.935 -120.915 PRESSAVG: 41017000 57.0002 28.5544 -30.7945 28.5544 -15.1388 44.5677 -30.7945 44.5677 -8.55146 GPRESSAVG: 41017000 56.0642 28.0949 -31.1514 28.0782 -15.6258 43.6282 -28.9821 46.4887 -7.26779 TIMING: 41017000 CPU: 22592.3, 0.00968925/step Wall: 22592.3, 0.00968925/step, 24.1774 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41017000 1954.2621 10403.9959 6973.5702 85.0336 -81186.7274 557.7886 0.0000 0.0000 24291.8337 -36920.2434 308.7038 -61212.0772 -36743.8978 311.3847 5.5440 53.2158 350356.4455 11.1033 11.0569 PRESSURE: 41017500 -154.962 165.658 -120.587 165.658 2.53153 41.1427 -120.587 41.1427 -410.151 GPRESSURE: 41017500 -250.413 230.213 -21.2289 138.136 -32.0088 -28.2302 133.608 339.55 -237.481 PRESSAVG: 41017500 36.4555 45.494 64.3777 45.494 -56.2812 37.5477 64.3777 37.5477 -10.0535 GPRESSAVG: 41017500 35.0537 46.7831 66.0854 45.0415 -55.5436 38.8598 64.0276 38.7101 -11.0144 TIMING: 41017500 CPU: 22597.1, 0.00966217/step Wall: 22597.1, 0.00966217/step, 24.1084 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41017500 1903.6473 10356.4762 6949.3663 91.9439 -81369.1926 561.6934 0.0000 0.0000 24493.3094 -37012.7560 311.2642 -61506.0655 -36836.8759 309.9623 -187.5271 -173.3008 351020.9958 -9.9598 -10.5014 PRESSURE: 41018000 -949.142 -65.8637 154.868 -65.8637 -253.476 110.748 154.868 110.748 -311.259 GPRESSURE: 41018000 -930.157 -42.7435 166.33 -128.32 -265.327 1.51949 192.247 89.3183 -280.719 PRESSAVG: 41018000 35.3759 33.5951 16.0711 33.5951 -22.7005 5.59305 16.0711 5.59305 -15.9646 GPRESSAVG: 41018000 36.8842 34.335 17.7548 34.133 -23.4736 5.64821 14.6536 5.51259 -16.1069 TIMING: 41018000 CPU: 22601.9, 0.00965271/step Wall: 22601.9, 0.00965271/step, 24.0835 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41018000 1958.9094 10450.1664 6944.9466 101.1514 -81202.5155 456.2427 0.0000 0.0000 24443.7093 -36847.3898 310.6338 -61291.0991 -36673.3457 310.3006 -504.6256 -492.0678 351282.2058 -1.0964 -0.8988 PRESSURE: 41018500 233.969 165.637 -89.0455 165.637 172.574 -97.5458 -89.0455 -97.5458 -475.298 GPRESSURE: 41018500 232.853 28.439 -99.7048 108.319 187.944 -288.377 -9.05013 -23.4708 -433.821 PRESSAVG: 41018500 76.7782 28.3658 41.8061 28.3658 -86.6186 -27.7121 41.8061 -27.7121 5.96431 GPRESSAVG: 41018500 77.0636 30.3578 41.2005 28.9468 -85.7495 -28.1365 41.6247 -27.3559 5.85426 TIMING: 41018500 CPU: 22606.8, 0.00965212/step Wall: 22606.8, 0.00965212/step, 24.0807 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41018500 1942.7771 10509.3432 6852.5116 90.9229 -81574.1322 758.9150 0.0000 0.0000 24601.3908 -36818.2716 312.6377 -61419.6624 -36641.0029 312.0612 -22.9181 -4.3414 349156.7903 -1.2920 -0.9439 LDB: ============= START OF LOAD BALANCING ============== 22609 LDB: ============== END OF LOAD BALANCING =============== 22609 LDB: =============== DONE WITH MIGRATION ================ 22609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22609.4 LDB: Largest compute 2578 load 0.045003 is 13.6% of average load 0.329883 LDB: Average compute 0.012470 is 3.8% of average load 0.329883 LDB: TIME 22609.4 LOAD: AVG 0.329883 MAX 0.355845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22609.4 LOAD: AVG 0.329883 MAX 0.355845 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22609.4 LOAD: AVG 0.329883 MAX 0.349181 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22609.4 LDB: =============== DONE WITH MIGRATION ================ 22609.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41019000 -851.063 355.961 -181.821 355.961 -21.1302 34.4348 -181.821 34.4348 -20.4763 GPRESSURE: 41019000 -735.571 240.91 -376.364 189.619 -197.486 39.096 -13.1397 178.537 97.0343 PRESSAVG: 41019000 60.5027 12.1093 32.4309 12.1093 -40.4134 -35.8434 32.4309 -35.8434 -10.118 GPRESSAVG: 41019000 61.0954 11.5447 33.7213 13.4828 -43.3834 -36.2152 34.0569 -37.2382 -9.28025 TIMING: 41019000 CPU: 22611.6, 0.00970047/step Wall: 22611.6, 0.00970047/step, 24.2 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41019000 1958.3735 10377.6603 6894.6359 82.6637 -81457.7985 655.0178 0.0000 0.0000 24292.6760 -37196.7712 308.7145 -61489.4472 -37008.8877 310.8701 -297.5566 -278.6745 351565.6276 3.3237 2.8106 PRESSURE: 41019500 109.074 -11.8622 259.143 -11.8622 277.132 -114.806 259.143 -114.806 149.044 GPRESSURE: 41019500 336.745 147.363 277.563 -17.0985 256.02 -42.1484 221.994 -63.5945 95.322 PRESSAVG: 41019500 38.1435 58.3819 3.60474 58.3819 -17.3789 -67.0208 3.60474 -67.0208 3.97542 GPRESSAVG: 41019500 36.758 59.8625 3.63322 58.2475 -16.6195 -67.6705 2.4964 -66.8849 4.30836 TIMING: 41019500 CPU: 22616.4, 0.00963488/step Wall: 22616.4, 0.00963488/step, 24.035 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41019500 1894.6619 10468.6869 6941.6770 83.1079 -81502.5456 782.2645 0.0000 0.0000 24446.5181 -36885.6293 310.6695 -61332.1474 -36710.5738 310.1520 178.4167 229.3626 349576.0474 8.2467 8.1490 PRESSURE: 41020000 -169.793 -153.993 47.5716 -153.993 -164.943 321.503 47.5716 321.503 -145.132 GPRESSURE: 41020000 -122.676 -185.782 201.364 -187.331 -274.073 220.815 204.761 338.121 -58.1929 PRESSAVG: 41020000 15.0422 47.542 38.6647 47.542 -25.8237 -35.6398 38.6647 -35.6398 -7.00496 GPRESSAVG: 41020000 14.3384 47.63 36.2315 45.5018 -26.7234 -33.9122 39.4457 -36.4616 -6.48711 TIMING: 41020000 CPU: 22621.3, 0.0097309/step Wall: 22621.3, 0.00973091/step, 24.2732 hours remaining, 3914.511719 MB of memory 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 1870.2388 10432.9600 6891.1885 94.2146 -81437.3085 633.6236 0.0000 0.0000 24290.1953 -37224.8876 308.6830 -61515.0830 -37043.6730 310.9648 -159.9560 -151.6473 351102.2900 -5.9288 -6.2907 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 ============== 22624.5 LDB: ============== END OF LOAD BALANCING =============== 22624.5 LDB: =============== DONE WITH MIGRATION ================ 22624.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22624.8 LDB: Largest compute 77 load 0.044333 is 13.5% of average load 0.328775 LDB: Average compute 0.012446 is 3.8% of average load 0.328775 LDB: TIME 22624.8 LOAD: AVG 0.328775 MAX 0.349186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22624.9 LOAD: AVG 0.328775 MAX 0.349186 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22624.9 LOAD: AVG 0.328775 MAX 0.348264 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22624.9 LDB: =============== DONE WITH MIGRATION ================ 22624.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41020500 109.277 96.6668 -16.4395 96.6668 64.7976 141.378 -16.4395 141.378 -294.752 GPRESSURE: 41020500 166.929 39.5126 -78.4005 45.6567 -15.9521 250.44 113.171 239.482 -227.194 PRESSAVG: 41020500 35.8298 -18.0854 23.395 -18.0854 -51.5312 17.6303 23.395 17.6303 16.8437 GPRESSAVG: 41020500 34.9233 -19.741 23.4272 -19.5313 -50.2172 18.549 24.0014 18.4296 14.3606 TIMING: 41020500 CPU: 22626.2, 0.00972591/step Wall: 22626.2, 0.00972591/step, 24.2594 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41020500 1856.4902 10310.7196 6886.6515 86.3999 -81435.8305 518.3415 0.0000 0.0000 24491.2701 -37285.9577 311.2382 -61777.2278 -37104.0790 308.5375 -40.2256 -25.4060 349319.1531 0.3807 -0.3111 PRESSURE: 41021000 -340.24 167.09 145.847 167.09 147.919 206.755 145.847 206.755 159.066 GPRESSURE: 41021000 -189.587 345.666 211.51 86.9672 212.701 223.069 98.0125 199.42 34.1414 PRESSAVG: 41021000 23.1432 12.9032 -39.0868 12.9032 -29.6832 -74.1948 -39.0868 -74.1948 -5.29354 GPRESSAVG: 41021000 22.9326 12.8956 -38.3337 13.2238 -30.1104 -74.9064 -40.819 -72.7308 -3.92443 TIMING: 41021000 CPU: 22631.1, 0.00979609/step Wall: 22631.1, 0.00979609/step, 24.4331 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41021000 1862.3283 10415.5136 6896.0021 88.0338 -81410.4297 554.5871 0.0000 0.0000 24603.5740 -36990.3908 312.6654 -61593.9648 -36803.7928 310.6184 -11.0851 19.0852 350074.0092 -3.9445 -3.7007 PRESSURE: 41021500 -246.066 -10.83 -227.327 -10.83 -423.352 81.6179 -227.327 81.6179 342.939 GPRESSURE: 41021500 -203.17 30.6501 -250.375 23.3136 -443.405 -30.149 -167.215 72.4763 346.881 PRESSAVG: 41021500 -35.4014 30.0279 -11.5241 30.0279 26.3834 -91.1793 -11.5241 -91.1793 -1.90737 GPRESSAVG: 41021500 -34.6497 30.5039 -10.9926 30.6549 26.5978 -92.7518 -12.4908 -91.9268 -1.29361 TIMING: 41021500 CPU: 22635.9, 0.00969471/step Wall: 22635.9, 0.00969471/step, 24.1789 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41021500 1919.6031 10528.4537 6919.1836 80.2738 -81612.6610 697.7780 0.0000 0.0000 24381.6641 -37085.7049 309.8454 -61467.3690 -36907.1885 310.6235 -108.8264 -99.8978 349418.2568 -3.6418 -3.1152 LDB: ============= START OF LOAD BALANCING ============== 22640 LDB: ============== END OF LOAD BALANCING =============== 22640 LDB: =============== DONE WITH MIGRATION ================ 22640 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22640.4 LDB: Largest compute 78 load 0.040929 is 12.4% of average load 0.331358 LDB: Average compute 0.012465 is 3.8% of average load 0.331358 LDB: TIME 22640.4 LOAD: AVG 0.331358 MAX 0.35999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22640.4 LOAD: AVG 0.331358 MAX 0.35999 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22640.4 LOAD: AVG 0.331358 MAX 0.349909 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22640.4 LDB: =============== DONE WITH MIGRATION ================ 22640.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41022000 47.2933 255.371 233.844 255.371 -24.789 120.643 233.844 120.643 519.831 GPRESSURE: 41022000 131.701 344.448 206.359 193.123 78.4052 206.436 139.947 0.104206 392.741 PRESSAVG: 41022000 22.6683 27.1706 28.0683 27.1706 21.236 -32.1893 28.0683 -32.1893 -13.6001 GPRESSAVG: 41022000 21.492 27.1011 26.7869 28.6786 22.0626 -32.706 29.3141 -30.193 -14.2123 TIMING: 41022000 CPU: 22640.8, 0.00971203/step Wall: 22640.8, 0.00971203/step, 24.2207 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41022000 1862.4397 10555.3299 6868.4568 91.5942 -81474.1851 707.3049 0.0000 0.0000 24194.6199 -37194.4398 307.4684 -61389.0597 -37011.2025 309.8919 180.7786 200.9491 350351.9576 10.1014 9.7808 PRESSURE: 41022500 105.536 -118.29 24.2957 -118.29 99.7226 175.43 24.2957 175.43 -457.388 GPRESSURE: 41022500 52.7225 -42.186 -46.3462 -148.001 137.242 39.4146 -99.0703 54.6932 -341.271 PRESSAVG: 41022500 8.6124 22.411 -53.3339 22.411 10.0398 11.3035 -53.3339 11.3035 -3.79686 GPRESSAVG: 41022500 9.60698 22.3951 -53.9578 24.3856 9.36308 11.6158 -52.4998 12.0271 -3.51327 TIMING: 41022500 CPU: 22645.6, 0.00959899/step Wall: 22645.6, 0.00959899/step, 23.9375 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41022500 1910.1871 10390.5170 6943.0322 92.6613 -81592.3861 716.9506 0.0000 0.0000 24434.6854 -37104.3526 310.5192 -61539.0380 -36918.4976 309.0668 -84.0432 -50.4355 350163.3187 4.9518 5.1523 PRESSURE: 41023000 -192.643 100.409 14.9158 100.409 9.13599 15.4543 14.9158 15.4543 46.3537 GPRESSURE: 41023000 -166.223 2.72535 -10.2552 153.213 11.0442 -52.7171 -148.276 118.089 86.6351 PRESSAVG: 41023000 -14.1338 -28.7796 -1.0131 -28.7796 28.1302 -20.5797 -1.0131 -20.5797 0.0452866 GPRESSAVG: 41023000 -11.6911 -26.6856 0.246579 -28.803 27.9822 -21.5731 -1.55435 -19.9653 0.132834 TIMING: 41023000 CPU: 22650.4, 0.0096094/step Wall: 22650.4, 0.0096094/step, 23.9621 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41023000 1917.2081 10608.3419 6883.6044 98.7084 -81307.6793 548.8529 0.0000 0.0000 24335.8342 -36915.1293 309.2629 -61250.9636 -36744.8454 310.5743 -45.7179 -22.8481 349935.6620 4.6806 5.4746 LDB: ============= START OF LOAD BALANCING ============== 22655.4 LDB: ============== END OF LOAD BALANCING =============== 22655.4 LDB: =============== DONE WITH MIGRATION ================ 22655.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22655.8 LDB: Largest compute 78 load 0.045409 is 13.8% of average load 0.329662 LDB: Average compute 0.012444 is 3.8% of average load 0.329662 LDB: TIME 22655.8 LOAD: AVG 0.329662 MAX 0.354777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22655.8 LOAD: AVG 0.329662 MAX 0.354777 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22655.8 LOAD: AVG 0.329662 MAX 0.348975 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22655.8 LDB: =============== DONE WITH MIGRATION ================ 22655.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41023500 72.0833 -210.881 199.421 -210.881 -558.856 -391.032 199.421 -391.032 -174.679 GPRESSURE: 41023500 125.381 -168.489 271.656 -184.829 -540.024 -496.961 156.781 -309.658 -204.798 PRESSAVG: 41023500 4.4727 -41.5528 49.9215 -41.5528 -24.9616 -36.5426 49.9215 -36.5426 4.37381 GPRESSAVG: 41023500 5.64479 -43.3081 48.2719 -41.5812 -24.4116 -36.0563 50.3554 -35.0366 3.92485 TIMING: 41023500 CPU: 22655.2, 0.00964866/step Wall: 22655.2, 0.00964866/step, 24.0587 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41023500 1927.3989 10533.7803 6881.8143 100.3484 -81320.2397 449.4767 0.0000 0.0000 24253.4729 -37173.9483 308.2163 -61427.4212 -36997.9066 309.7006 -220.4839 -206.4806 351601.6682 -5.3717 -4.9473 PRESSURE: 41024000 -694.018 -348.365 57.9476 -348.365 -470.408 140.054 57.9476 140.054 -209.932 GPRESSURE: 41024000 -618.048 -298.43 44.1091 -286.577 -539.13 238.832 -50.6955 145.553 -190.798 PRESSAVG: 41024000 50.1567 44.4761 38.4111 44.4761 -0.358026 -37.7844 38.4111 -37.7844 -1.36763 GPRESSAVG: 41024000 47.6963 42.7147 37.6509 43.0641 1.11906 -37.8648 40.3755 -40.2842 -1.1864 TIMING: 41024000 CPU: 22660, 0.00967111/step Wall: 22660, 0.00967111/step, 24.1133 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41024000 1963.2547 10450.9242 6836.8528 101.6352 -81201.1122 594.5564 0.0000 0.0000 24225.7393 -37028.1497 307.8638 -61253.8889 -36852.2693 310.0694 -458.1191 -449.3257 351221.5572 16.1437 15.8763 PRESSURE: 41024500 428.569 -215.986 -271.095 -215.986 648.124 332.1 -271.095 332.1 -172.629 GPRESSURE: 41024500 404.996 -14.8109 -200.015 -202.952 562.803 358.638 -60.5523 279.15 3.28768 PRESSAVG: 41024500 -18.7154 -35.6723 -18.7705 -35.6723 11.8062 13.9359 -18.7705 13.9359 17.3311 GPRESSAVG: 41024500 -16.3767 -33.9758 -19.2611 -37.5508 11.8546 14.1989 -18.7572 14.8687 15.1083 TIMING: 41024500 CPU: 22664.9, 0.00971865/step Wall: 22664.9, 0.00971865/step, 24.2305 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41024500 1901.2020 10346.9718 6851.4406 91.3148 -81980.9115 979.4917 0.0000 0.0000 24385.5428 -37424.9479 309.8947 -61810.4906 -37248.0581 309.8502 301.3547 323.6956 349474.6112 3.4739 3.5287 LDB: ============= START OF LOAD BALANCING ============== 22671 LDB: ============== END OF LOAD BALANCING =============== 22671 LDB: =============== DONE WITH MIGRATION ================ 22671 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22671.4 LDB: Largest compute 2559 load 0.043777 is 13.3% of average load 0.329557 LDB: Average compute 0.012437 is 3.8% of average load 0.329557 LDB: TIME 22671.4 LOAD: AVG 0.329557 MAX 0.352411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22671.4 LOAD: AVG 0.329557 MAX 0.352411 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22671.4 LOAD: AVG 0.329557 MAX 0.348698 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22671.4 LDB: =============== DONE WITH MIGRATION ================ 22671.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41025000 -385.124 433.373 -29.9148 433.373 -587.191 -233.844 -29.9148 -233.844 742.341 GPRESSURE: 41025000 -427.435 233.679 -76.2932 519.031 -508.89 -177.828 -8.84469 -150.503 680.373 PRESSAVG: 41025000 -5.85419 -16.7158 -54.1559 -16.7158 4.49403 40.4483 -54.1559 40.4483 -30.9931 GPRESSAVG: 41025000 -7.0258 -18.3726 -55.6264 -15.9963 2.71642 40.5518 -53.3142 39.7663 -29.6223 TIMING: 41025000 CPU: 22669.8, 0.00973473/step Wall: 22669.8, 0.00973473/step, 24.2692 hours remaining, 3914.511719 MB of memory 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 1880.7832 10353.4184 6922.5609 83.6104 -81735.0335 594.0796 0.0000 0.0000 24418.5767 -37482.0043 310.3145 -61900.5810 -37310.6953 308.3814 -76.6578 -85.3174 351063.7284 -10.7844 -11.3106 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 125.085 -97.2327 -138.165 -97.2327 -426.664 -18.1712 -138.165 -18.1712 269.334 GPRESSURE: 41025500 -59.2714 -7.89075 -109.296 -133.725 -283.811 178.527 18.1171 26.4194 343.347 PRESSAVG: 41025500 32.0136 -8.97377 -33.3476 -8.97377 -25.0696 27.7841 -33.3476 27.7841 2.18958 GPRESSAVG: 41025500 30.984 -9.06843 -33.0707 -8.99213 -24.3859 28.514 -35.0279 27.4364 -0.186253 TIMING: 41025500 CPU: 22674.6, 0.00966707/step Wall: 22674.6, 0.00966707/step, 24.0992 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41025500 1931.0964 10425.7625 6875.4764 89.6175 -81468.3640 747.8345 0.0000 0.0000 23914.2551 -37484.3215 303.9055 -61398.5767 -37314.6405 308.1638 -10.7482 0.0883 351036.5538 3.0445 2.1373 PRESSURE: 41026000 121.856 97.6113 65.9461 97.6113 517.012 10.6406 65.9461 10.6406 39.2951 GPRESSURE: 41026000 102.361 248.599 58.8484 133.329 606.303 -5.62433 -89.7472 25.8896 98.3563 PRESSAVG: 41026000 24.3747 24.9949 -60.8975 24.9949 -33.161 33.0857 -60.8975 33.0857 -11.9553 GPRESSAVG: 41026000 23.37 25.2488 -60.4348 24.7768 -35.3639 32.5258 -58.1875 34.1537 -12.1451 TIMING: 41026000 CPU: 22679.4, 0.00961438/step Wall: 22679.4, 0.00961438/step, 23.9665 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41026000 1885.2880 10475.8308 6897.4268 79.3655 -81266.7039 582.8121 0.0000 0.0000 24378.8909 -36967.0897 309.8101 -61345.9806 -36782.9815 309.1979 226.0542 269.0070 350200.1403 -6.9139 -8.0463 PRESSURE: 41026500 165.065 -152.206 127.457 -152.206 293.037 411.202 127.457 411.202 329.583 GPRESSURE: 41026500 156.035 -286.428 95.8577 -188.78 363.68 199.461 89.6335 458.063 381.633 PRESSAVG: 41026500 -1.99564 -0.760993 -48.1592 -0.760993 3.00229 56.4716 -48.1592 56.4716 3.96959 GPRESSAVG: 41026500 -2.21236 -0.555472 -46.6487 -0.557681 3.59585 57.2102 -47.089 57.3221 3.76022 TIMING: 41026500 CPU: 22684.2, 0.00959956/step Wall: 22684.2, 0.00959956/step, 23.9282 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41026500 2004.6195 10460.4701 6893.8748 84.8322 -81632.6160 803.6055 0.0000 0.0000 24517.4543 -36867.7596 311.5710 -61385.2139 -36693.5514 311.6069 262.5616 300.4494 350510.2974 1.6587 1.7146 LDB: ============= START OF LOAD BALANCING ============== 22686.4 LDB: ============== END OF LOAD BALANCING =============== 22686.4 LDB: =============== DONE WITH MIGRATION ================ 22686.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22686.8 LDB: Largest compute 78 load 0.042822 is 13.1% of average load 0.327943 LDB: Average compute 0.012415 is 3.8% of average load 0.327943 LDB: TIME 22686.8 LOAD: AVG 0.327943 MAX 0.354251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22686.8 LOAD: AVG 0.327943 MAX 0.354251 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22686.8 LOAD: AVG 0.327943 MAX 0.346571 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22686.8 LDB: =============== DONE WITH MIGRATION ================ 22686.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41027000 -504.503 -57.9936 185.062 -57.9937 366.493 41.0187 185.062 41.0187 197.8 GPRESSURE: 41027000 -465.642 95.0284 193.863 -78.3802 402.933 126.261 171.431 168.455 163.836 PRESSAVG: 41027000 -25.3941 5.34695 -11.8901 5.34695 24.8022 8.23073 -11.8901 8.23073 11.8009 GPRESSAVG: 41027000 -25.254 3.50463 -12.0638 4.67407 26.3663 8.50131 -12.4289 5.44543 12.9833 TIMING: 41027000 CPU: 22689, 0.00962568/step Wall: 22689, 0.00962568/step, 23.992 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41027000 1921.1372 10415.6266 6919.8063 102.3565 -81937.9584 935.5378 0.0000 0.0000 24528.8994 -37114.5947 311.7164 -61643.4940 -36930.9084 310.8968 19.9299 33.7089 351222.2050 3.7364 4.6985 PRESSURE: 41027500 -251.237 145.742 -154.294 145.742 -1.15815 45.3343 -154.294 45.3343 198.988 GPRESSURE: 41027500 -300.311 132.524 -60.1896 209.919 107.839 -19.7261 -82.3254 -34.0373 155.096 PRESSAVG: 41027500 26.8644 3.92366 33.8697 3.92366 -4.27424 33.4155 33.8697 33.4155 7.15918 GPRESSAVG: 41027500 25.7169 3.36929 33.2677 6.15429 -4.97018 31.4249 33.3916 35.3785 9.35478 TIMING: 41027500 CPU: 22693.8, 0.00962232/step Wall: 22693.8, 0.00962232/step, 23.9823 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41027500 1941.0297 10393.1090 6912.2798 95.1739 -81444.9289 546.4146 0.0000 0.0000 24485.4430 -37071.4789 311.1642 -61556.9219 -36892.8896 310.5657 -17.8022 -12.4588 350434.8096 9.9165 10.0338 PRESSURE: 41028000 -652.958 316.771 -49.9356 316.771 157.939 27.2885 -49.9356 27.2885 -323.74 GPRESSURE: 41028000 -535.883 243.978 48.8389 395.595 43.4871 60.0865 146.131 -38.5757 -298.496 PRESSAVG: 41028000 -65.7699 16.8481 18.9533 16.8481 38.6764 3.82601 18.9533 3.82601 -8.49812 GPRESSAVG: 41028000 -67.612 15.4269 17.1601 16.3635 38.2853 2.83211 18.7701 2.42884 -8.11376 TIMING: 41028000 CPU: 22698.6, 0.00964073/step Wall: 22698.6, 0.00964073/step, 24.0269 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41028000 1919.4861 10474.6848 6923.8429 94.4532 -81496.5673 558.4558 0.0000 0.0000 24379.4178 -37146.2268 309.8168 -61525.6445 -36966.3292 309.5571 -272.9198 -263.6306 350553.2730 -11.8639 -12.4801 LDB: ============= START OF LOAD BALANCING ============== 22701.8 LDB: ============== END OF LOAD BALANCING =============== 22701.8 LDB: =============== DONE WITH MIGRATION ================ 22701.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22702.2 LDB: Largest compute 78 load 0.041247 is 12.5% of average load 0.330929 LDB: Average compute 0.012479 is 3.8% of average load 0.330929 LDB: TIME 22702.2 LOAD: AVG 0.330929 MAX 0.35818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22702.2 LOAD: AVG 0.330929 MAX 0.35818 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22702.2 LOAD: AVG 0.330929 MAX 0.350203 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22702.2 LDB: =============== DONE WITH MIGRATION ================ 22702.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41028500 -29.9776 301.014 -244.892 301.014 -219.993 -35.3945 -244.892 -35.3945 446.887 GPRESSURE: 41028500 -17.9949 266.734 -115.506 44.0583 -113.926 12.5066 -233.91 112.443 357.929 PRESSAVG: 41028500 -30.6195 29.3787 -55.996 29.3787 -32.6794 16.7366 -55.996 16.7366 35.9548 GPRESSAVG: 41028500 -29.8003 29.6056 -57.9647 29.5076 -32.3367 17.122 -55.377 16.6985 35.2376 TIMING: 41028500 CPU: 22703.5, 0.00962008/step Wall: 22703.5, 0.00962008/step, 23.9741 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41028500 1935.6163 10520.5078 6886.9177 87.2917 -81478.2499 705.5808 0.0000 0.0000 24308.5809 -37033.7548 308.9166 -61342.3357 -36875.4559 310.1612 65.6386 75.3359 351846.6172 -9.1147 -8.9665 PRESSURE: 41029000 43.9418 -139.453 -536.521 -139.453 63.4647 244.721 -536.521 244.721 61.5625 GPRESSURE: 41029000 109.054 -119.469 -584.479 -160.995 17.1406 248.148 -461.775 53.8106 128.628 PRESSAVG: 41029000 -10.1098 -3.14833 -44.786 -3.14833 6.48951 -10.7231 -44.786 -10.7231 -6.16622 GPRESSAVG: 41029000 -10.4624 -3.62451 -42.6361 -3.63825 4.98701 -12.494 -45.1312 -11.5122 -4.15958 TIMING: 41029000 CPU: 22708.3, 0.00961028/step Wall: 22708.3, 0.00961028/step, 23.9483 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41029000 1867.9060 10450.8733 6925.4516 89.1559 -81723.3029 809.7748 0.0000 0.0000 24450.0023 -37130.1390 310.7138 -61580.1414 -36950.6823 310.7686 56.3230 84.9408 350405.9613 -3.2622 -3.2117 PRESSURE: 41029500 -153.341 -13.2739 263.903 -13.2739 22.2793 135.915 263.903 135.915 316.043 GPRESSURE: 41029500 -115.76 -171.41 154.926 -1.22743 118.956 143.392 354.686 134.272 246.933 PRESSAVG: 41029500 4.00123 27.6121 -58.1371 27.6121 30.1413 26.9843 -58.1371 26.9843 0.79213 GPRESSAVG: 41029500 5.9221 26.6779 -58.4578 28.5148 29.1054 27.6839 -57.6283 27.2022 0.372877 TIMING: 41029500 CPU: 22713.1, 0.00965487/step Wall: 22713.1, 0.00965487/step, 24.0581 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41029500 1879.9086 10408.4919 6887.8094 96.7360 -81395.8437 546.4784 0.0000 0.0000 24401.4289 -37174.9904 310.0965 -61576.4193 -36993.5264 310.7125 61.6603 83.3764 351031.1008 11.6449 11.8001 LDB: ============= START OF LOAD BALANCING ============== 22717.2 LDB: ============== END OF LOAD BALANCING =============== 22717.2 LDB: =============== DONE WITH MIGRATION ================ 22717.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22717.6 LDB: Largest compute 2559 load 0.041013 is 12.5% of average load 0.328177 LDB: Average compute 0.012443 is 3.8% of average load 0.328177 LDB: TIME 22717.6 LOAD: AVG 0.328177 MAX 0.353339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22717.6 LOAD: AVG 0.328177 MAX 0.353339 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22717.6 LOAD: AVG 0.328177 MAX 0.347403 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22717.6 LDB: =============== DONE WITH MIGRATION ================ 22717.6 Info: useSync: 1 useProxySync: 0 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 -285.818 6.74991 61.3327 6.74991 -411.455 290.632 61.3327 290.632 -483.552 GPRESSURE: 41030000 -61.2326 -123.074 13.9875 41.8369 -433.428 115.337 173.854 142.918 -619.419 PRESSAVG: 41030000 -78.114 31.5447 -4.06893 31.5447 30.0169 67.0687 -4.06893 67.0687 9.95841 GPRESSAVG: 41030000 -78.5587 29.5169 -2.43931 30.9474 29.2043 64.7327 -3.63363 67.0391 9.51423 TIMING: 41030000 CPU: 22717.9, 0.00972337/step Wall: 22717.9, 0.00972337/step, 24.2274 hours remaining, 3914.511719 MB of memory 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 1922.9120 10338.0961 6947.3502 82.4961 -81401.9062 636.2384 0.0000 0.0000 24359.5740 -37115.2394 309.5646 -61474.8134 -36938.2934 309.6880 -393.6083 -371.3599 350971.7071 -12.7129 -13.2800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41030000 PRESSURE: 41030500 -938.767 -65.3191 295.713 -65.3191 -533.563 27.7171 295.713 27.7171 -49.7071 GPRESSURE: 41030500 -972.46 -77.2872 274.398 143.83 -544.832 -11.7457 344.864 51.2968 33.7329 PRESSAVG: 41030500 -74.3688 -0.496766 1.40219 -0.496766 23.7207 145.35 1.40219 145.35 6.10188 GPRESSAVG: 41030500 -75.6837 0.897293 -0.363767 -1.59719 23.4069 146.427 -0.756394 143.693 7.70976 TIMING: 41030500 CPU: 22722.8, 0.00974622/step Wall: 22722.8, 0.00974622/step, 24.283 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41030500 1896.5405 10356.2144 6895.7843 91.0414 -81350.4796 556.8463 0.0000 0.0000 24518.9567 -37035.0959 311.5901 -61554.0527 -36847.2429 309.4773 -507.3455 -494.5198 351762.3194 -14.8487 -14.8557 PRESSURE: 41031000 -731.6 123.771 -216.339 123.771 211.629 15.8507 -216.339 15.8507 -587.4 GPRESSURE: 41031000 -579.186 55.5097 -197.198 -71.1479 96.5107 -107.567 -108.244 38.3179 -489.233 PRESSAVG: 41031000 -41.0499 -43.1659 -17.1806 -43.1659 51.6284 30.1611 -17.1806 30.1611 -21.2903 GPRESSAVG: 41031000 -42.5248 -41.8038 -15.5823 -42.8839 53.4079 29.5444 -15.2725 30.2171 -22.0721 TIMING: 41031000 CPU: 22727.7, 0.00973002/step Wall: 22727.7, 0.00973002/step, 24.2413 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41031000 1909.6022 10453.2113 6890.9022 100.2611 -81191.4120 418.8608 0.0000 0.0000 24564.9590 -36853.6153 312.1747 -61418.5743 -36677.9045 310.9691 -369.1234 -323.9695 352682.8117 -3.5706 -3.7297 LDB: ============= START OF LOAD BALANCING ============== 22732.7 LDB: ============== END OF LOAD BALANCING =============== 22732.7 LDB: =============== DONE WITH MIGRATION ================ 22732.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22733.1 LDB: Largest compute 2514 load 0.042387 is 12.9% of average load 0.329426 LDB: Average compute 0.012439 is 3.8% of average load 0.329426 LDB: TIME 22733.1 LOAD: AVG 0.329426 MAX 0.350261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22733.1 LOAD: AVG 0.329426 MAX 0.350261 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22733.1 LOAD: AVG 0.329426 MAX 0.348164 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22733.1 LDB: =============== DONE WITH MIGRATION ================ 22733.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41031500 607.003 -99.5748 341.64 -99.5748 396.323 -114.147 341.64 -114.147 539.005 GPRESSURE: 41031500 569.638 -227.64 363.2 -173.433 420.427 -87.0541 280.398 -121.835 584.956 PRESSAVG: 41031500 -11.5352 -43.224 -10.1366 -43.224 -66.4666 47.5533 -10.1366 47.5533 4.71952 GPRESSAVG: 41031500 -10.8574 -43.1092 -7.68969 -42.4928 -64.9198 49.776 -12.2231 45.4823 4.07131 TIMING: 41031500 CPU: 22732.5, 0.00960301/step Wall: 22732.5, 0.00960301/step, 23.9235 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41031500 1891.8720 10406.8276 6899.7224 87.2028 -81796.9815 929.1141 0.0000 0.0000 24248.0642 -37334.1785 308.1476 -61582.2427 -37146.9594 309.5226 514.1105 525.0069 351385.8687 -24.4274 -23.9020 PRESSURE: 41032000 -539.467 -9.35473 -63.684 -9.35473 238.784 -196.956 -63.684 -196.956 313.568 GPRESSURE: 41032000 -462.489 -142.143 48.5764 63.8947 175.929 -265.323 25.7735 83.6298 383.54 PRESSAVG: 41032000 16.9264 6.30088 -8.04238 6.30088 18.6625 30.4292 -8.04238 30.4292 -11.2679 GPRESSAVG: 41032000 18.8491 5.4028 -10.7879 5.18633 19.4568 30.3775 -6.87547 30.9724 -10.1428 TIMING: 41032000 CPU: 22737.3, 0.00971351/step Wall: 22737.3, 0.00971351/step, 24.1974 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41032000 1890.1440 10452.9996 6866.8978 84.2857 -81706.8341 659.0779 0.0000 0.0000 24555.5856 -37197.8435 312.0556 -61753.4291 -37014.9832 310.5021 4.2949 32.3265 349331.3519 8.1070 9.3877 PRESSURE: 41032500 9.23032 -179.036 -260.655 -179.036 173.413 45.5563 -260.655 45.5563 -248.956 GPRESSURE: 41032500 -82.0489 -22.0579 -319.525 -184.345 282.382 25.6886 -217.085 190.531 -170.977 PRESSAVG: 41032500 2.29903 1.38806 2.53187 1.38806 -46.873 27.0146 2.53187 27.0146 -8.2218 GPRESSAVG: 41032500 1.09437 -0.218771 0.631547 1.47282 -45.4452 27.0285 2.84952 27.0604 -7.24121 TIMING: 41032500 CPU: 22742.2, 0.00969366/step Wall: 22742.2, 0.00969366/step, 24.1466 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41032500 1873.8777 10428.8988 6891.5942 93.2990 -81440.9180 586.9410 0.0000 0.0000 24364.7125 -37201.5948 309.6299 -61566.3073 -37025.3209 308.7381 -22.1041 9.7856 350640.6428 -17.5986 -17.1973 LDB: ============= START OF LOAD BALANCING ============== 22748.2 LDB: ============== END OF LOAD BALANCING =============== 22748.2 LDB: =============== DONE WITH MIGRATION ================ 22748.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22748.6 LDB: Largest compute 2553 load 0.044198 is 13.4% of average load 0.330481 LDB: Average compute 0.012447 is 3.8% of average load 0.330481 LDB: TIME 22748.6 LOAD: AVG 0.330481 MAX 0.361344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22748.6 LOAD: AVG 0.330481 MAX 0.361344 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22748.6 LOAD: AVG 0.330481 MAX 0.349373 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22748.6 LDB: =============== DONE WITH MIGRATION ================ 22748.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41033000 -804.353 -289.189 -189.034 -289.189 -198.629 -212.967 -189.034 -212.967 -493.439 GPRESSURE: 41033000 -741.634 -268.494 -232.857 -450.93 -308.733 -302.827 31.0557 -62.4092 -342.903 PRESSAVG: 41033000 -83.6904 -4.28461 2.36655 -4.28461 39.9944 47.8414 2.36655 47.8414 5.41407 GPRESSAVG: 41033000 -82.6891 -3.97465 5.16812 -3.11608 39.2327 47.058 -0.376675 48.3346 4.89058 TIMING: 41033000 CPU: 22747, 0.00966455/step Wall: 22747, 0.00966455/step, 24.0728 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41033000 1953.7717 10588.0697 6869.0030 92.6850 -80829.6120 310.0440 0.0000 0.0000 24310.9439 -36705.0947 308.9466 -61016.0386 -36532.2442 310.7404 -498.8071 -464.4236 351710.4303 -12.7606 -12.8553 PRESSURE: 41033500 -118.743 -65.8982 -303.995 -65.8982 620.218 -236.894 -303.995 -236.894 44.642 GPRESSURE: 41033500 13.4756 -155.492 -184.724 -24.6242 550.832 -204.839 -454.968 -105.721 96.6032 PRESSAVG: 41033500 -40.4476 -43.853 -10.1493 -43.853 36.4618 57.6222 -10.1493 57.6222 -13.4683 GPRESSAVG: 41033500 -37.8375 -41.749 -10.9912 -44.3125 36.0362 57.4418 -7.9774 57.9312 -14.6448 TIMING: 41033500 CPU: 22751.8, 0.00962833/step Wall: 22751.8, 0.00962833/step, 23.9812 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41033500 1900.0896 10470.1014 6860.6986 92.0119 -81328.4055 565.8982 0.0000 0.0000 24491.7273 -36947.8785 311.2441 -61439.6058 -36776.0551 311.2064 182.0389 220.3036 349974.0993 -5.8180 -5.4820 PRESSURE: 41034000 129.758 362.535 13.732 362.535 8.60196 -0.365713 13.732 -0.365714 -289.449 GPRESSURE: 41034000 211.388 374.346 27.9125 416.3 29.7967 -109.432 133.082 -6.83972 -373.253 PRESSAVG: 41034000 11.5533 17.2069 -41.1685 17.2069 -18.5353 4.01895 -41.1685 4.01895 16.601 GPRESSAVG: 41034000 9.19016 17.1148 -40.2 19.1746 -17.022 4.09268 -41.0255 3.6247 15.9065 TIMING: 41034000 CPU: 22756.6, 0.00958853/step Wall: 22756.6, 0.00958852/step, 23.8808 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41034000 1886.0090 10348.2288 6887.6572 97.4569 -81504.2225 708.0139 0.0000 0.0000 24450.2675 -37126.5891 310.7172 -61576.8567 -36950.1767 310.1241 -50.3628 -44.0227 351773.0329 3.2063 2.6916 PRESSURE: 41034500 40.1888 -10.9817 122.014 -10.9817 -552.728 238.73 122.014 238.73 -373.609 GPRESSURE: 41034500 -76.7321 -63.1266 284.679 -113.624 -383.176 235.845 8.89222 183.978 -301.162 PRESSAVG: 41034500 -10.9767 12.4782 -76.1411 12.4782 50.3378 15.0857 -76.1411 15.0857 -27.7721 GPRESSAVG: 41034500 -10.4156 10.376 -77.3857 11.9598 50.0569 17.5009 -77.2247 15.9161 -27.9655 TIMING: 41034500 CPU: 22761.4, 0.00962745/step Wall: 22761.4, 0.00962745/step, 23.9764 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41034500 1924.3401 10232.3982 6875.0006 89.0270 -81587.9232 643.7108 0.0000 0.0000 24513.0426 -37310.4039 311.5149 -61823.4465 -37119.5908 309.4227 -295.3830 -253.6898 351780.3718 3.8630 3.8919 LDB: ============= START OF LOAD BALANCING ============== 22763.6 LDB: ============== END OF LOAD BALANCING =============== 22763.6 LDB: =============== DONE WITH MIGRATION ================ 22763.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22764 LDB: Largest compute 2559 load 0.046126 is 14.0% of average load 0.330326 LDB: Average compute 0.012414 is 3.8% of average load 0.330326 LDB: TIME 22764 LOAD: AVG 0.330326 MAX 0.35626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22764 LOAD: AVG 0.330326 MAX 0.35626 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22764 LOAD: AVG 0.330326 MAX 0.348327 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22764 LDB: =============== DONE WITH MIGRATION ================ 22764 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 38.9114 -5.33078 -309.36 -5.33078 -132.878 204.221 -309.36 204.221 105.436 GPRESSURE: 41035000 7.11356 33.8525 -362.29 -12.5556 -61.441 242.961 -279.501 160.808 131.991 PRESSAVG: 41035000 4.30883 1.54536 45.2007 1.54536 -2.86146 -0.393446 45.2007 -0.393446 1.59035 GPRESSAVG: 41035000 3.75508 4.53639 45.1478 1.51472 -2.25851 0.508328 46.2376 1.94516 1.16913 TIMING: 41035000 CPU: 22766.3, 0.00971968/step Wall: 22766.3, 0.00971968/step, 24.2047 hours remaining, 3914.511719 MB of memory 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 1832.4822 10338.3330 6881.2423 83.6030 -81310.0369 673.6520 0.0000 0.0000 24307.5066 -37193.2177 308.9030 -61500.7243 -37013.1923 309.5320 3.8230 25.8877 351499.5284 1.0126 0.8886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41035000 PRESSURE: 41035500 -318.79 85.4445 -11.4807 85.4445 254.286 -33.3426 -11.4807 -33.3426 -311.09 GPRESSURE: 41035500 -295.526 143.862 69.1422 47.1289 252.321 -292.37 -40.4962 -104.777 -268.953 PRESSAVG: 41035500 -56.0476 21.1852 -27.998 21.1852 -12.0497 12.528 -27.998 12.528 -17.2884 GPRESSAVG: 41035500 -55.4585 21.879 -29.1913 21.3667 -12.912 11.6448 -28.5038 14.4788 -16.4814 TIMING: 41035500 CPU: 22771.1, 0.00964319/step Wall: 22771.1, 0.0096432/step, 24.0129 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41035500 1925.0355 10382.9604 6873.2865 91.1891 -81546.1585 763.2739 0.0000 0.0000 24218.6610 -37291.7522 307.7739 -61510.4132 -37112.7864 308.8391 -125.1980 -104.0528 349827.2930 -28.4619 -28.2840 PRESSURE: 41036000 -237.845 -126.696 -217.835 -126.696 -649.682 -6.51355 -217.835 -6.51355 -300.07 GPRESSURE: 41036000 -211.137 -283.402 -266.592 -213.569 -588.57 49.0323 7.17485 52.1495 -275.89 PRESSAVG: 41036000 -36.9154 9.16732 -1.78491 9.16732 20.7953 -1.86837 -1.78491 -1.86837 -26.0294 GPRESSAVG: 41036000 -35.9996 8.90169 -1.05189 9.22751 20.6729 -1.8463 -0.515867 -2.39454 -26.804 TIMING: 41036000 CPU: 22775.9, 0.00961067/step Wall: 22775.9, 0.00961067/step, 23.9306 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41036000 1936.4362 10318.1646 6937.7964 87.1842 -81381.6640 476.7355 0.0000 0.0000 24397.3804 -37227.9667 310.0451 -61625.3471 -37061.2480 309.7970 -395.8657 -358.5324 350903.0928 -14.0498 -14.0436 LDB: ============= START OF LOAD BALANCING ============== 22779.1 LDB: ============== END OF LOAD BALANCING =============== 22779.1 LDB: =============== DONE WITH MIGRATION ================ 22779.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22779.5 LDB: Largest compute 2465 load 0.045214 is 13.7% of average load 0.331056 LDB: Average compute 0.012501 is 3.8% of average load 0.331056 LDB: TIME 22779.5 LOAD: AVG 0.331056 MAX 0.358746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22779.5 LOAD: AVG 0.331056 MAX 0.358746 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22779.5 LOAD: AVG 0.331056 MAX 0.350715 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22779.5 LDB: =============== DONE WITH MIGRATION ================ 22779.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41036500 -535.616 72.9099 156.039 72.9099 -57.8495 -234.077 156.039 -234.077 -448.275 GPRESSURE: 41036500 -514.171 -33.8525 78.2207 20.8219 -47.1505 -123.654 172.453 -138.026 -411.98 PRESSAVG: 41036500 -22.2645 -11.5172 -13.4284 -11.5172 23.6846 28.36 -13.4284 28.36 25.9876 GPRESSAVG: 41036500 -21.915 -12.9919 -12.528 -13.1179 25.1117 26.7973 -12.5026 29.3578 25.3609 TIMING: 41036500 CPU: 22780.8, 0.00968543/step Wall: 22780.8, 0.00968543/step, 24.1154 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41036500 1926.5168 10451.4700 6871.0019 79.6249 -81542.9294 538.8548 0.0000 0.0000 24343.7163 -37331.7447 309.3631 -61675.4609 -37146.6262 310.2303 -347.2469 -324.4336 349929.5139 9.1359 9.5192 PRESSURE: 41037000 312.411 -14.845 -135.283 -14.845 -106.137 -223.09 -135.283 -223.09 -171.491 GPRESSURE: 41037000 385.04 -107.411 -83.3158 -62.606 -109.613 -59.6672 -43.3555 -280.008 -152.699 PRESSAVG: 41037000 -34.3378 -5.24319 25.9861 -5.24319 -4.58231 -12.5847 25.9861 -12.5847 -14.9412 GPRESSAVG: 41037000 -33.7824 -6.39951 26.9743 -2.5569 -5.2365 -12.073 25.3535 -10.0791 -14.9979 TIMING: 41037000 CPU: 22785.6, 0.00972364/step Wall: 22785.6, 0.00972364/step, 24.2092 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41037000 1935.5894 10446.1836 6809.4669 91.1930 -81498.5669 763.4455 0.0000 0.0000 24444.3754 -37008.3130 310.6423 -61452.6884 -36827.8916 310.0763 11.5946 40.9092 350523.3611 -17.9538 -18.0056 PRESSURE: 41037500 437.489 321.903 75.732 321.903 311.152 118.436 75.732 118.436 -1.69248 GPRESSURE: 41037500 354.936 45.7853 -74.1918 195.346 385.518 27.9258 68.3599 75.2056 43.1274 PRESSAVG: 41037500 60.7868 4.30607 -21.3875 4.30607 -17.9948 -24.8292 -21.3875 -24.8292 -14.7313 GPRESSAVG: 41037500 58.5783 3.76124 -21.976 3.15473 -15.6625 -24.1225 -19.3546 -27.8341 -14.4652 TIMING: 41037500 CPU: 22790.5, 0.00968008/step Wall: 22790.5, 0.00968008/step, 24.0994 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41037500 1877.7675 10371.0057 6840.1749 81.1632 -81478.1111 674.6608 0.0000 0.0000 24343.6380 -37289.7010 309.3621 -61633.3390 -37117.1326 310.1438 248.9830 261.1936 349718.6035 9.3536 9.4835 LDB: ============= START OF LOAD BALANCING ============== 22794.6 LDB: ============== END OF LOAD BALANCING =============== 22794.6 LDB: =============== DONE WITH MIGRATION ================ 22794.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22795 LDB: Largest compute 2465 load 0.043008 is 13.0% of average load 0.331498 LDB: Average compute 0.012487 is 3.8% of average load 0.331498 LDB: TIME 22795 LOAD: AVG 0.331498 MAX 0.356981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22795 LOAD: AVG 0.331498 MAX 0.356981 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22795 LOAD: AVG 0.331498 MAX 0.349535 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22795 LDB: =============== DONE WITH MIGRATION ================ 22795 Info: useSync: 1 useProxySync: 0 PRESSURE: 41038000 -180.519 180.54 219.472 180.54 425.889 -259.048 219.472 -259.048 -2.57373 GPRESSURE: 41038000 -110.561 83.5252 108.745 130.452 502.116 -149.918 141.407 -353.516 -50.3932 PRESSAVG: 41038000 -64.0172 -11.2407 -14.9637 -11.2407 82.691 6.52646 -14.9637 6.52646 4.07327 GPRESSAVG: 41038000 -63.9947 -10.2856 -15.272 -9.51532 81.1125 5.96335 -15.996 7.48066 5.48464 TIMING: 41038000 CPU: 22795.4, 0.00976573/step Wall: 22795.4, 0.00976573/step, 24.3113 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41038000 1882.3846 10472.7027 6870.3349 81.9664 -81437.7253 623.7191 0.0000 0.0000 24377.0735 -37129.5440 309.7870 -61506.6176 -36946.0419 309.9755 80.9323 113.7206 348407.0778 7.5823 7.5341 PRESSURE: 41038500 118.075 382.226 72.5361 382.226 312.136 -20.2295 72.5361 -20.2295 352.404 GPRESSURE: 41038500 166.019 340.509 74.0613 253.855 290.596 -165.964 -12.1412 -40.7107 395.433 PRESSAVG: 41038500 -80.9549 -17.7762 21.8578 -17.7762 43.9698 37.6856 21.8578 37.6856 -4.54751 GPRESSAVG: 41038500 -82.6343 -17.7901 22.2581 -18.7249 44.48 38.5414 22.1697 37.8765 -5.43908 TIMING: 41038500 CPU: 22800.2, 0.00962771/step Wall: 22800.2, 0.00962771/step, 23.9663 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41038500 1828.8487 10308.5921 6804.9299 82.5021 -81548.6049 633.7058 0.0000 0.0000 24486.6037 -37403.4225 311.1789 -61890.0262 -37216.9856 308.9269 260.8719 284.0164 349251.2089 -13.8442 -14.5311 PRESSURE: 41039000 -151.409 95.6236 -55.649 95.6236 -499.227 40.1139 -55.649 40.1139 -343.781 GPRESSURE: 41039000 -73.7905 -132.518 23.9287 190.733 -544.648 27.1121 -76.7146 -30.5361 -274.919 PRESSAVG: 41039000 -51.4142 12.8086 12.0091 12.8086 27.5593 5.92507 12.0091 5.92507 22.4419 GPRESSAVG: 41039000 -51.4242 14.2454 10.2117 12.8769 29.0007 4.79407 11.0855 5.18168 21.161 TIMING: 41039000 CPU: 22805, 0.00962005/step Wall: 22805, 0.00962005/step, 23.9459 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41039000 1943.4921 10412.1488 6916.1426 80.5014 -81369.7591 430.3119 0.0000 0.0000 24392.6940 -37194.4683 309.9855 -61587.1623 -37013.1255 308.9112 -331.4721 -297.7861 350271.3808 -0.4710 -0.4208 LDB: ============= START OF LOAD BALANCING ============== 22810.1 LDB: ============== END OF LOAD BALANCING =============== 22810.1 LDB: =============== DONE WITH MIGRATION ================ 22810.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22810.5 LDB: Largest compute 2465 load 0.044346 is 13.4% of average load 0.330898 LDB: Average compute 0.012475 is 3.8% of average load 0.330898 LDB: TIME 22810.5 LOAD: AVG 0.330898 MAX 0.356314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22810.5 LOAD: AVG 0.330898 MAX 0.356314 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22810.5 LOAD: AVG 0.330898 MAX 0.350581 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22810.5 LDB: =============== DONE WITH MIGRATION ================ 22810.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41039500 -160.204 -271.343 -4.53967 -271.343 161.001 19.3161 -4.53967 19.3161 -406.054 GPRESSURE: 41039500 -175.529 -461.146 168.799 -328.768 218.04 278.966 7.50413 173.365 -433.03 PRESSAVG: 41039500 5.46766 -7.64325 -3.46303 -7.64325 57.7914 9.00199 -3.46303 9.00199 3.32604 GPRESSAVG: 41039500 4.5508 -10.9499 -4.99709 -7.65184 59.1587 8.99502 -2.12909 8.1109 3.55484 TIMING: 41039500 CPU: 22809.9, 0.00974206/step Wall: 22809.9, 0.00974206/step, 24.2483 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41039500 1906.3201 10501.4969 6837.6588 86.1548 -81539.4227 694.9247 0.0000 0.0000 24465.9170 -37046.9505 310.9161 -61512.8675 -36866.9532 309.4841 -135.0858 -130.1731 349669.5667 22.1950 22.4214 WRITING COORDINATES TO DCD FILE AT STEP 41040000 WRITING COORDINATES TO RESTART FILE AT STEP 41040000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41040000 562.85 -331.908 -0.459235 -331.908 285.755 232.641 -0.459235 232.641 312.171 GPRESSURE: 41040000 581.715 -378.618 58.2277 -366.652 396.608 281.534 48.9719 138.955 272.998 PRESSAVG: 41040000 -44.6589 6.55902 -53.0057 6.55902 80.9054 -27.8149 -53.0057 -27.8149 1.91215 GPRESSAVG: 41040000 -45.5412 6.18238 -54.3536 5.86791 79.2167 -28.8831 -54.8838 -29.5677 0.214288 TIMING: 41040000 CPU: 22814.7, 0.00971713/step Wall: 22814.7, 0.00971713/step, 24.1849 hours remaining, 3914.511719 MB of memory 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 1876.2815 10436.2491 6834.4134 101.7064 -81532.1104 732.1941 0.0000 0.0000 24390.1498 -37161.1161 309.9532 -61551.2659 -36985.8886 309.7504 386.9254 417.1069 350027.1074 12.7196 11.2966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41040000 WRITING VELOCITIES TO RESTART FILE AT STEP 41040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41040500 208.695 -24.0273 -44.9175 -24.0273 186.151 -293.558 -44.9175 -293.558 -354.565 GPRESSURE: 41040500 115.858 202.791 -191.39 13.1138 357.508 -203.65 -117.031 -318.155 -357.946 PRESSAVG: 41040500 -22.4787 71.3627 -38.8584 71.3627 -12.1879 32.4531 -38.8584 32.4531 -21.6363 GPRESSAVG: 41040500 -21.2876 71.3965 -37.7163 72.3754 -11.2194 32.5379 -38.8104 33.637 -21.8613 TIMING: 41040500 CPU: 22819.6, 0.00970066/step Wall: 22819.6, 0.00970066/step, 24.1425 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41040500 1916.7012 10506.9205 6890.5753 93.8224 -81593.9536 874.9317 0.0000 0.0000 24468.3724 -36842.6302 310.9473 -61311.0025 -36658.5453 311.1895 13.4271 38.4734 350457.2163 -18.7676 -18.1227 LDB: ============= START OF LOAD BALANCING ============== 22825.6 LDB: ============== END OF LOAD BALANCING =============== 22825.6 LDB: =============== DONE WITH MIGRATION ================ 22825.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22826 LDB: Largest compute 2578 load 0.042694 is 13.0% of average load 0.329360 LDB: Average compute 0.012452 is 3.8% of average load 0.329360 LDB: TIME 22826 LOAD: AVG 0.32936 MAX 0.353731 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22826 LOAD: AVG 0.32936 MAX 0.353731 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22826 LOAD: AVG 0.32936 MAX 0.348543 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22826 LDB: =============== DONE WITH MIGRATION ================ 22826 Info: useSync: 1 useProxySync: 0 PRESSURE: 41041000 209.788 251.037 493.548 251.037 -274.801 -252.634 493.548 -252.634 -19.6865 GPRESSURE: 41041000 198.2 181.593 436.099 246.464 -182.03 -198.316 546.893 -138.753 -48.513 PRESSAVG: 41041000 -31.4913 -24.6992 5.43581 -24.6992 52.715 -42.7361 5.43581 -42.7361 18.9191 GPRESSAVG: 41041000 -30.7291 -23.047 6.42575 -25.6214 52.2987 -43.6644 3.53473 -42.5772 18.0773 TIMING: 41041000 CPU: 22824.4, 0.00969977/step Wall: 22824.4, 0.00969977/step, 24.139 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41041000 1896.9413 10432.0889 6910.3457 79.7621 -81434.9539 706.8546 0.0000 0.0000 24433.1760 -36975.7852 310.5000 -61408.9612 -36802.3250 311.0986 -28.2334 -10.7809 350974.8359 13.3809 13.2156 PRESSURE: 41041500 -245.547 15.5575 124.239 15.5575 306.567 -109.71 124.239 -109.71 248.847 GPRESSURE: 41041500 -147.9 114.254 24.2745 -31.5034 289.844 -19.1975 230.79 -108.546 221.333 PRESSAVG: 41041500 -59.1625 -16.9824 9.75531 -16.9824 43.7262 -46.2308 9.75531 -46.2308 2.14648 GPRESSAVG: 41041500 -58.922 -17.6848 10.0041 -16.2002 42.5446 -44.9837 11.8527 -45.387 1.6791 TIMING: 41041500 CPU: 22829.2, 0.009597/step Wall: 22829.2, 0.009597/step, 23.8819 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41041500 1927.0748 10586.2862 6828.8454 105.4508 -81288.2089 704.6045 0.0000 0.0000 24336.4349 -36799.5124 309.2706 -61135.9473 -36634.5902 310.6786 103.2890 121.0921 350986.9399 -4.4299 -4.8994 PRESSURE: 41042000 138.983 -95.0016 122.384 -95.0016 -227.783 -115.311 122.384 -115.311 160.528 GPRESSURE: 41042000 96.6191 -111.13 197.763 -143.911 -98.1384 -195.37 287.329 -233.778 82.0912 PRESSAVG: 41042000 -30.3744 -28.6469 14.103 -28.6469 18.6002 5.79541 14.103 5.79541 -17.4925 GPRESSAVG: 41042000 -31.9859 -28.7406 13.9908 -29.1704 16.7376 4.87679 15.2287 7.41836 -17.7599 TIMING: 41042000 CPU: 22834, 0.0096215/step Wall: 22834, 0.0096215/step, 23.9415 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41042000 1922.1228 10557.1042 6860.2516 91.2481 -81543.6264 857.4611 0.0000 0.0000 24354.0096 -36901.4289 309.4939 -61255.4386 -36728.0686 311.1728 23.9094 26.8573 351588.7643 -9.7556 -11.0027 PRESSURE: 41042500 -103.983 53.4955 63.4455 53.4955 -261.591 310.357 63.4455 310.357 -176.673 GPRESSURE: 41042500 -169.12 127.828 -25.3271 174.68 -123.47 201.358 172.478 105.727 -180.351 PRESSAVG: 41042500 -85.3003 -2.3418 -17.304 -2.3418 39.2339 -4.72532 -17.304 -4.72532 33.7279 GPRESSAVG: 41042500 -87.5374 -5.71684 -17.7921 -1.25751 40.7257 -4.35705 -15.9996 -3.47995 33.7908 TIMING: 41042500 CPU: 22838.9, 0.00965635/step Wall: 22838.9, 0.00965635/step, 24.0269 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41042500 1931.5350 10453.0648 6869.7076 100.0414 -81469.1212 717.4825 0.0000 0.0000 24400.1552 -36997.1348 310.0803 -61397.2900 -36815.9396 310.7992 -180.7489 -157.6470 352209.8237 -4.1129 -4.3403 LDB: ============= START OF LOAD BALANCING ============== 22841 LDB: ============== END OF LOAD BALANCING =============== 22841 LDB: =============== DONE WITH MIGRATION ================ 22841 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22841.4 LDB: Largest compute 78 load 0.048309 is 14.6% of average load 0.329970 LDB: Average compute 0.012377 is 3.8% of average load 0.329970 LDB: TIME 22841.4 LOAD: AVG 0.32997 MAX 0.357169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22841.4 LOAD: AVG 0.32997 MAX 0.357169 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22841.4 LOAD: AVG 0.32997 MAX 0.349274 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22841.4 LDB: =============== DONE WITH MIGRATION ================ 22841.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41043000 -182.453 -51.3752 164.635 -51.3752 205.475 -288.873 164.635 -288.873 223.501 GPRESSURE: 41043000 -200.257 -18.3537 155.027 102.797 314.188 -280.371 73.4272 -311.88 177.224 PRESSAVG: 41043000 42.962 -45.2483 16.8077 -45.2483 15.9293 -6.70478 16.8077 -6.70478 -2.34585 GPRESSAVG: 41043000 45.1401 -43.7338 17.1169 -45.9128 13.4074 -9.08654 15.366 -5.59839 -2.52767 TIMING: 41043000 CPU: 22843.7, 0.0096722/step Wall: 22843.7, 0.0096722/step, 24.065 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41043000 1892.3251 10366.3212 6823.6157 89.3783 -81290.1746 544.6673 0.0000 0.0000 24323.6960 -37250.1709 309.1087 -61573.8669 -37069.1855 309.9573 82.1744 97.0520 350760.6665 18.8485 18.6733 PRESSURE: 41043500 -389.513 127.111 255.324 127.111 -200.9 83.8711 255.324 83.8711 -1156.1 GPRESSURE: 41043500 -320.234 -105.252 182.246 296.704 -143.602 136.495 70.7361 74.2533 -1204.12 PRESSAVG: 41043500 -18.429 -7.59367 -2.59592 -7.59367 27.3923 -7.14533 -2.59592 -7.14533 19.8721 GPRESSAVG: 41043500 -20.2481 -8.00214 -4.25928 -7.38624 29.5324 -4.9535 -5.04354 -6.26887 20.279 TIMING: 41043500 CPU: 22848.5, 0.00960394/step Wall: 22848.5, 0.00960394/step, 23.8938 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41043500 1976.2607 10313.7675 6851.9739 100.0587 -81729.4417 747.9343 0.0000 0.0000 24598.7293 -37140.7173 312.6039 -61739.4466 -36968.6388 310.6498 -582.1720 -555.9847 350257.9187 9.6118 9.8544 PRESSURE: 41044000 447.901 219.072 -121.659 219.072 -46.7176 -7.57559 -121.659 -7.57559 145.724 GPRESSURE: 41044000 198.907 299.915 -91.6965 201.716 211.038 -53.079 27.7316 -16.3995 216.822 PRESSAVG: 41044000 -65.4601 30.9675 -5.13886 30.9675 22.1492 16.5322 -5.13886 16.5322 -2.97115 GPRESSAVG: 41044000 -65.8453 31.7648 -5.399 32.9817 23.4935 15.6758 -2.60901 15.9566 -2.052 TIMING: 41044000 CPU: 22853.3, 0.00962907/step Wall: 22853.3, 0.00962907/step, 23.955 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41044000 1889.7261 10482.7786 6864.4329 91.8565 -82078.1672 1084.0755 0.0000 0.0000 24368.9059 -37296.3917 309.6832 -61665.2976 -37118.9296 309.6506 182.3025 208.9222 351795.8649 -15.4273 -14.8013 LDB: ============= START OF LOAD BALANCING ============== 22856.5 LDB: ============== END OF LOAD BALANCING =============== 22856.5 LDB: =============== DONE WITH MIGRATION ================ 22856.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22856.8 LDB: Largest compute 254 load 0.045858 is 14.0% of average load 0.327569 LDB: Average compute 0.012388 is 3.8% of average load 0.327569 LDB: TIME 22856.8 LOAD: AVG 0.327569 MAX 0.356069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22856.8 LOAD: AVG 0.327569 MAX 0.356069 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22856.8 LOAD: AVG 0.327569 MAX 0.346885 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22856.8 LDB: =============== DONE WITH MIGRATION ================ 22856.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41044500 542.534 11.901 395.318 11.901 455.709 -97.4228 395.318 -97.4228 641.71 GPRESSURE: 41044500 552.607 -98.655 406.999 40.3263 572.743 -142.162 232.07 -135.718 613.194 PRESSAVG: 41044500 -41.6571 -21.7839 30.174 -21.7839 16.381 10.8461 30.174 10.8461 42.6158 GPRESSAVG: 41044500 -41.2643 -18.931 30.1823 -21.0351 16.9274 9.14278 30.9864 11.4852 42.8409 TIMING: 41044500 CPU: 22858.1, 0.00961106/step Wall: 22858.1, 0.00961106/step, 23.9088 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41044500 1868.7024 10470.1102 6956.7725 94.4498 -81374.8584 834.0298 0.0000 0.0000 24378.9218 -36771.8718 309.8105 -61150.7936 -36588.4024 309.7590 546.6512 579.5145 351701.9855 5.7799 6.1680 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 -319.91 -44.4805 -48.6354 -44.4805 127.494 197.951 -48.6354 197.951 130.63 GPRESSURE: 41045000 -204.579 -3.55881 -22.1794 -53.5947 9.3885 211.987 -11.6293 102.639 223.186 PRESSAVG: 41045000 20.989 7.40346 -30.3126 7.40346 -25.2739 -6.38194 -30.3126 -6.38194 41.856 GPRESSAVG: 41045000 19.6666 5.71955 -29.3959 8.71244 -23.1374 -5.69018 -29.9921 -7.87449 40.9731 TIMING: 41045000 CPU: 22862.9, 0.00964857/step Wall: 22862.9, 0.00964857/step, 24.0008 hours remaining, 3914.511719 MB of memory 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 1951.8857 10461.9511 6905.0172 78.3003 -81464.3355 614.3901 0.0000 0.0000 24597.7508 -36855.0403 312.5914 -61452.7911 -36675.2977 311.4379 -20.5955 9.3316 351715.2329 12.5237 12.5008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41045000 PRESSURE: 41045500 299.635 -150.06 -120.171 -150.06 -50.8491 130.466 -120.171 130.466 -69.4593 GPRESSURE: 41045500 322.157 -141.265 -54.1441 -48.2732 -73.9337 141.683 -36.9217 177.183 -102.6 PRESSAVG: 41045500 17.551 -37.5069 -6.43212 -37.5069 26.6041 -17.6757 -6.43212 -17.6757 -6.53484 GPRESSAVG: 41045500 18.0506 -36.7425 -7.87156 -39.4256 26.2474 -17.5531 -7.46688 -16.1559 -5.79941 TIMING: 41045500 CPU: 22867.8, 0.00967143/step Wall: 22867.8, 0.00967142/step, 24.0563 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41045500 1891.2093 10516.1556 6852.8924 80.5746 -81499.1230 592.2376 0.0000 0.0000 24610.0848 -36955.9687 312.7482 -61566.0535 -36775.1574 311.5444 59.7755 48.5410 350964.3608 12.5401 12.8328 LDB: ============= START OF LOAD BALANCING ============== 22871.9 LDB: ============== END OF LOAD BALANCING =============== 22871.9 LDB: =============== DONE WITH MIGRATION ================ 22871.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22872.3 LDB: Largest compute 2559 load 0.043454 is 13.1% of average load 0.330902 LDB: Average compute 0.012476 is 3.8% of average load 0.330902 LDB: TIME 22872.3 LOAD: AVG 0.330902 MAX 0.361066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22872.3 LOAD: AVG 0.330902 MAX 0.361066 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22872.3 LOAD: AVG 0.330902 MAX 0.349956 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22872.3 LDB: =============== DONE WITH MIGRATION ================ 22872.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41046000 123.895 -234.709 -36.9229 -234.709 -10.6426 45.2277 -36.9229 45.2277 298.769 GPRESSURE: 41046000 170.198 -46.5495 -31.7117 -256.377 -25.8768 -15.7628 191.598 118.967 331.734 PRESSAVG: 41046000 67.854 -9.38763 -13.2931 -9.38763 -79.9432 70.0305 -13.2931 70.0305 5.07443 GPRESSAVG: 41046000 66.8854 -8.69621 -13.5116 -9.3039 -81.2928 69.4914 -11.9562 67.793 4.16096 TIMING: 41046000 CPU: 22872.6, 0.00965965/step Wall: 22872.6, 0.00965965/step, 24.0257 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41046000 1922.6824 10442.5838 6838.6108 104.3733 -81346.6771 438.9820 0.0000 0.0000 24225.8965 -37373.5482 307.8658 -61599.4447 -37204.5795 309.5028 137.3404 158.6850 349463.9861 -2.3383 -3.4155 PRESSURE: 41046500 -237.751 -237.179 226.588 -237.179 320.486 -358.871 226.588 -358.871 195.056 GPRESSURE: 41046500 -225.826 -131.681 396.752 -266.052 420.154 -404.392 306.926 -275.92 190.23 PRESSAVG: 41046500 -6.56886 14.4226 23.3086 14.4226 34.5377 -0.218399 23.3086 -0.2184 -7.85355 GPRESSAVG: 41046500 -4.99326 13.2901 22.6496 14.4528 31.9253 0.326182 23.7762 -0.585759 -7.94196 TIMING: 41046500 CPU: 22877.4, 0.00966911/step Wall: 22877.4, 0.00966911/step, 24.0479 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41046500 1886.2459 10420.4561 6916.8405 93.1703 -81561.6965 641.3574 0.0000 0.0000 24293.3801 -37310.2461 308.7234 -61603.6263 -37134.2283 309.5154 92.5971 128.1861 351743.9513 6.7051 6.3300 PRESSURE: 41047000 -200.642 145.875 -92.5293 145.875 -300.186 211.553 -92.5293 211.553 -114.88 GPRESSURE: 41047000 -59.4435 62.198 -235.915 120.712 -183.607 271.024 -4.51006 231.398 -242.255 PRESSAVG: 41047000 -66.0261 26.2965 56.5358 26.2965 27.8939 26.3141 56.5358 26.3141 -21.2465 GPRESSAVG: 41047000 -67.39 27.1633 54.8386 25.4834 29.1837 25.9762 53.5232 26.6384 -21.1171 TIMING: 41047000 CPU: 22882.3, 0.0096565/step Wall: 22882.3, 0.0096565/step, 24.0152 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41047000 1836.6391 10332.3253 6949.9757 89.3018 -81394.3873 517.7910 0.0000 0.0000 24389.8476 -37278.5068 309.9494 -61668.3544 -37094.1897 308.9807 -205.2359 -161.7684 351125.3528 -19.7929 -19.7745 LDB: ============= START OF LOAD BALANCING ============== 22887.3 LDB: ============== END OF LOAD BALANCING =============== 22887.3 LDB: =============== DONE WITH MIGRATION ================ 22887.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22887.7 LDB: Largest compute 78 load 0.042900 is 13.0% of average load 0.328750 LDB: Average compute 0.012430 is 3.8% of average load 0.328750 LDB: TIME 22887.7 LOAD: AVG 0.32875 MAX 0.361427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22887.7 LOAD: AVG 0.32875 MAX 0.361427 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22887.7 LOAD: AVG 0.32875 MAX 0.347599 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22887.7 LDB: =============== DONE WITH MIGRATION ================ 22887.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41047500 -37.0799 -158.906 343.591 -158.906 -100.785 77.0625 343.591 77.0625 95.8085 GPRESSURE: 41047500 -122.195 -196.192 331.144 -190.716 -76.3439 0.868945 217.316 210.546 206.961 PRESSAVG: 41047500 -3.81757 -84.5089 -24.1065 -84.5089 13.8046 33.2852 -24.1065 33.2852 1.37746 GPRESSAVG: 41047500 -4.56247 -85.6461 -21.8272 -83.8002 13.1632 33.0524 -25.0736 35.198 1.42817 TIMING: 41047500 CPU: 22887.1, 0.00963822/step Wall: 22887.1, 0.00963822/step, 23.9684 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41047500 1971.0256 10370.0049 6871.4399 83.5491 -81378.0360 550.5127 0.0000 0.0000 24462.1808 -37069.3229 310.8686 -61531.5038 -36884.7046 309.5795 -14.0188 2.8076 351388.0531 3.7882 3.3430 PRESSURE: 41048000 -118.92 131.053 97.8697 131.053 91.7004 407.813 97.8697 407.813 -43.5097 GPRESSURE: 41048000 23.7328 184.711 90.5578 120.178 106.573 354.556 -65.5321 467.009 -116.874 PRESSAVG: 41048000 3.02361 -17.2323 18.5788 -17.2323 86.2268 10.1987 18.5788 10.1987 26.8311 GPRESSAVG: 41048000 5.0648 -15.4154 18.1932 -14.5046 86.312 12.0734 18.0382 9.27738 27.3864 TIMING: 41048000 CPU: 22891.9, 0.00966327/step Wall: 22891.9, 0.00966327/step, 24.0293 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41048000 1876.2183 10415.3990 6913.3980 94.0316 -81553.2936 769.4802 0.0000 0.0000 24435.6382 -37049.1282 310.5313 -61484.7664 -36868.2998 310.8716 -23.5764 4.4773 351204.4123 38.6938 39.5877 PRESSURE: 41048500 309.371 -239.414 471.153 -239.414 94.3507 283.801 471.153 283.801 68.1521 GPRESSURE: 41048500 212.061 -166.123 534.671 -289.213 212.334 207.769 258.734 116.828 117.059 PRESSAVG: 41048500 -23.926 -51.6299 -67.9157 -51.6299 39.7295 -26.4664 -67.9157 -26.4664 -32.5871 GPRESSAVG: 41048500 -24.0699 -53.3992 -69.6196 -52.1178 39.8524 -28.2179 -68.7526 -27.7503 -32.443 TIMING: 41048500 CPU: 22896.7, 0.00959929/step Wall: 22896.7, 0.00959929/step, 23.8689 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41048500 1892.5194 10496.8839 6924.1686 97.2969 -81482.2250 636.7586 0.0000 0.0000 24496.8193 -36937.7784 311.3088 -61434.5977 -36760.3187 310.2371 157.2913 180.4846 349940.5042 -5.5945 -5.5535 LDB: ============= START OF LOAD BALANCING ============== 22902.7 LDB: ============== END OF LOAD BALANCING =============== 22902.7 LDB: =============== DONE WITH MIGRATION ================ 22902.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22903.1 LDB: Largest compute 78 load 0.048472 is 14.7% of average load 0.330284 LDB: Average compute 0.012480 is 3.8% of average load 0.330284 LDB: TIME 22903.1 LOAD: AVG 0.330284 MAX 0.357314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22903.1 LOAD: AVG 0.330284 MAX 0.357314 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22903.1 LOAD: AVG 0.330284 MAX 0.34958 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22903.1 LDB: =============== DONE WITH MIGRATION ================ 22903.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41049000 -434.512 267.715 248.908 267.715 120.584 197.19 248.908 197.19 -48.3252 GPRESSURE: 41049000 -409.507 273.645 225.18 370.005 207.775 256.769 14.3401 30.4368 -51.5041 PRESSAVG: 41049000 -23.0074 -44.5692 -18.0554 -44.5692 47.266 -2.30187 -18.0554 -2.30187 24.1175 GPRESSAVG: 41049000 -23.6507 -43.7606 -18.5494 -45.614 47.004 -1.82008 -18.7903 -4.40933 22.5507 TIMING: 41049000 CPU: 22901.5, 0.00963899/step Wall: 22901.5, 0.00963899/step, 23.9663 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41049000 1905.1344 10466.3808 6939.9796 96.2268 -81828.7272 784.6091 0.0000 0.0000 24504.4558 -37131.9408 311.4058 -61636.3966 -36948.5523 311.1664 -120.7512 -84.4119 350048.4321 16.1254 15.3013 PRESSURE: 41049500 -89.8316 -104.553 183.559 -104.553 -9.40461 -175.223 183.559 -175.223 -272.046 GPRESSURE: 41049500 -80.9309 -8.22163 92.4938 -231.63 32.6459 -178.977 163.91 -14.2838 -244.79 PRESSAVG: 41049500 -41.2308 -22.6751 73.7424 -22.6751 41.8879 14.6261 73.7424 14.6261 1.30328 GPRESSAVG: 41049500 -41.8293 -21.4795 74.1659 -24.0705 42.7721 15.2693 73.0401 16.2704 2.68999 TIMING: 41049500 CPU: 22906.4, 0.00965766/step Wall: 22906.4, 0.00965766/step, 24.0114 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41049500 1893.2833 10409.0909 6837.7305 91.2746 -81502.1518 693.3603 0.0000 0.0000 24407.4701 -37169.9421 310.1733 -61577.4122 -36981.2276 310.4521 -123.7609 -97.6916 350822.0520 0.6535 1.2109 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 -368.177 367.539 404.613 367.539 -539.492 -135.275 404.613 -135.275 -230.854 GPRESSURE: 41050000 -324.948 48.2767 330.965 287.427 -531.308 -221.5 424.403 -90.6545 -209.566 PRESSAVG: 41050000 -47.9175 19.5816 20.986 19.5816 63.5784 9.33465 20.986 9.33465 -3.11646 GPRESSAVG: 41050000 -47.5521 18.3188 20.7713 19.9082 62.0757 8.3744 22.1125 11.9015 -1.19844 TIMING: 41050000 CPU: 22911.2, 0.00963443/step Wall: 22911.2, 0.00963444/step, 23.9523 hours remaining, 3914.511719 MB of memory 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 1953.2401 10477.0665 6889.8225 92.7414 -81244.7959 540.9345 0.0000 0.0000 24422.9949 -36867.9961 310.3706 -61290.9910 -36693.7634 310.4186 -379.5076 -355.2739 351845.8920 4.1815 4.4417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41050000 PRESSURE: 41050500 -500.81 -299.197 -126.639 -299.197 -8.71858 -215.923 -126.639 -215.923 50.3059 GPRESSURE: 41050500 -455.9 -218.253 55.4204 -170.982 7.18071 -173.505 -155.011 -199.028 56.9132 PRESSAVG: 41050500 -24.6875 -18.9682 6.78381 -18.9682 11.7077 16.3013 6.78381 16.3013 1.7864 GPRESSAVG: 41050500 -27.2006 -18.7836 8.81321 -16.1983 14.6826 15.5696 9.44018 15.5611 1.85621 TIMING: 41050500 CPU: 22916, 0.00964682/step Wall: 22916, 0.00964682/step, 23.9817 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41050500 1854.0152 10511.9168 6869.2123 95.1453 -81710.4121 781.2501 0.0000 0.0000 24583.6092 -37015.2631 312.4117 -61598.8723 -36835.1002 311.0520 -153.0741 -130.6022 351023.5337 -3.7311 -3.5539 LDB: ============= START OF LOAD BALANCING ============== 22918.2 LDB: ============== END OF LOAD BALANCING =============== 22918.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22918.2 LDB: ============= START OF LOAD BALANCING ============== 22918.6 LDB: Largest compute 78 load 0.044983 is 13.6% of average load 0.330182 LDB: Average compute 0.012450 is 3.8% of average load 0.330182 LDB: TIME 22918.6 LOAD: AVG 0.330182 MAX 0.357564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22918.6 LOAD: AVG 0.330182 MAX 0.357564 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22918.6 LOAD: AVG 0.330182 MAX 0.349463 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22918.6 LDB: =============== DONE WITH MIGRATION ================ 22918.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41051000 -327.898 49.3205 -25.6825 49.3205 -406.372 -139.702 -25.6825 -139.702 -332.701 GPRESSURE: 41051000 -179.272 2.70364 13.6965 107.224 -431.659 -84.416 -135.504 -86.9129 -366.773 PRESSAVG: 41051000 -14.3442 62.5216 -41.9146 62.5216 13.3454 52.4098 -41.9146 52.4098 13.6846 GPRESSAVG: 41051000 -14.0214 62.417 -41.4954 60.7827 13.1511 53.0232 -41.1626 52.4152 12.2044 TIMING: 41051000 CPU: 22920.9, 0.00970835/step Wall: 22920.9, 0.00970835/step, 24.1333 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41051000 1831.6761 10543.4855 6900.1831 101.3941 -81418.9090 545.9017 0.0000 0.0000 24470.5099 -37025.7586 310.9744 -61496.2685 -36850.1288 310.5723 -355.6568 -325.9014 350382.1693 4.2286 3.7781 PRESSURE: 41051500 -256.638 47.0417 -207.551 47.0417 180.296 -229.899 -207.551 -229.899 6.06178 GPRESSURE: 41051500 -281.214 89.3017 -165.609 69.876 116.798 -210.013 -208.31 -262.973 139.719 PRESSAVG: 41051500 -55.5716 24.4832 -10.721 24.4832 21.7146 72.949 -10.721 72.949 -22.5492 GPRESSAVG: 41051500 -55.7676 24.0909 -11.4975 24.1517 23.1316 72.0859 -10.4677 72.0918 -23.2104 TIMING: 41051500 CPU: 22925.7, 0.00966529/step Wall: 22925.7, 0.00966529/step, 24.025 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41051500 1894.7228 10393.1233 6868.6227 99.9156 -81868.4217 770.5070 0.0000 0.0000 24633.9890 -37207.5415 313.0519 -61841.5305 -37019.1999 310.2270 -23.4267 -8.2320 349802.3923 -18.8021 -18.6154 PRESSURE: 41052000 -200.754 75.7892 210.763 75.7892 205.593 60.682 210.763 60.682 -20.7806 GPRESSURE: 41052000 -306.337 45.2153 324.607 37.7933 189.585 31.0465 -27.3496 180.277 98.7069 PRESSAVG: 41052000 -25.0921 17.9105 44.6135 17.9105 46.433 4.27709 44.6135 4.27709 7.44358 GPRESSAVG: 41052000 -26.3716 19.0148 42.7436 18.2121 47.6266 3.65222 44.0059 3.11128 7.89415 TIMING: 41052000 CPU: 22930.5, 0.00958561/step Wall: 22930.5, 0.00958561/step, 23.8256 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41052000 1922.2849 10583.3028 6860.7514 78.6968 -81306.9227 599.1007 0.0000 0.0000 24402.4465 -36860.3397 310.1095 -61262.7861 -36691.0874 310.3527 -5.3140 -6.0149 351043.4494 9.5948 9.7164 LDB: ============= START OF LOAD BALANCING ============== 22933.6 LDB: ============== END OF LOAD BALANCING =============== 22933.6 LDB: =============== DONE WITH MIGRATION ================ 22933.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22934 LDB: Largest compute 78 load 0.045499 is 13.7% of average load 0.331358 LDB: Average compute 0.012430 is 3.8% of average load 0.331358 LDB: TIME 22934 LOAD: AVG 0.331358 MAX 0.359461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22934 LOAD: AVG 0.331358 MAX 0.359461 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22934 LOAD: AVG 0.331358 MAX 0.350317 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22934 LDB: =============== DONE WITH MIGRATION ================ 22934 Info: useSync: 1 useProxySync: 0 PRESSURE: 41052500 578.229 -18.5247 -176.441 -18.5247 309.006 -134.505 -176.441 -134.505 225.313 GPRESSURE: 41052500 654.08 -127.103 -257.399 -100.487 235.147 -115.187 -75.267 -126.554 251.051 PRESSAVG: 41052500 6.37509 -38.6138 20.8978 -38.6138 15.2461 45.9899 20.8978 45.9899 -4.19845 GPRESSAVG: 41052500 7.43239 -39.9007 21.2662 -40.6704 14.2297 45.9882 22.5847 45.95 -6.22866 TIMING: 41052500 CPU: 22935.3, 0.00965491/step Wall: 22935.3, 0.00965491/step, 23.9965 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41052500 1896.8195 10501.7018 6899.5933 88.1052 -81345.6219 696.4161 0.0000 0.0000 24351.9472 -36911.0388 309.4677 -61262.9860 -36735.4880 311.3941 370.8494 380.0926 351856.8816 5.8076 5.1445 PRESSURE: 41053000 176.588 -247.091 266.678 -247.091 -173.158 -491.978 266.678 -491.978 18.8272 GPRESSURE: 41053000 205.77 -272.445 88.2288 -264.907 -140.522 -567.734 146.666 -326.36 -30.9518 PRESSAVG: 41053000 10.7277 17.0729 -0.508871 17.0729 2.61456 22.8013 -0.508871 22.8013 -1.64177 GPRESSAVG: 41053000 8.80423 17.6746 -0.216458 17.7044 3.71127 23.4377 0.195084 22.1298 0.288753 TIMING: 41053000 CPU: 22940.1, 0.00962399/step Wall: 22940.1, 0.00962399/step, 23.9183 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41053000 1926.5598 10360.5806 6919.0561 74.7177 -81180.3499 379.6674 0.0000 0.0000 24410.6609 -37109.1073 310.2139 -61519.7683 -36933.1938 309.6668 7.4188 11.4322 350179.6598 3.9002 4.2681 PRESSURE: 41053500 467.5 -408.726 -253.569 -408.726 44.4171 46.3647 -253.569 46.3647 113.625 GPRESSURE: 41053500 446.154 -376.118 -81.2968 -332.941 110.307 52.8088 -146.44 47.9029 61.952 PRESSAVG: 41053500 40.7633 8.39037 50.6485 8.39037 -100.683 1.2803 50.6485 1.2803 -3.19647 GPRESSAVG: 41053500 39.7745 6.97038 49.877 8.08302 -100.762 2.59258 50.2107 0.233599 -3.29217 TIMING: 41053500 CPU: 22944.9, 0.00962759/step Wall: 22944.9, 0.00962759/step, 23.9259 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41053500 1917.4330 10517.6299 6889.6103 93.0136 -81294.6220 637.1915 0.0000 0.0000 24304.5111 -36935.2327 308.8649 -61239.7438 -36763.9218 310.3241 208.5140 206.1375 351704.3808 -21.0386 -21.4264 LDB: ============= START OF LOAD BALANCING ============== 22949 LDB: ============== END OF LOAD BALANCING =============== 22949 LDB: =============== DONE WITH MIGRATION ================ 22949 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22949.4 LDB: Largest compute 78 load 0.046148 is 13.9% of average load 0.330815 LDB: Average compute 0.012416 is 3.8% of average load 0.330815 LDB: TIME 22949.4 LOAD: AVG 0.330815 MAX 0.352788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22949.4 LOAD: AVG 0.330815 MAX 0.352788 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22949.4 LOAD: AVG 0.330815 MAX 0.349649 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22949.4 LDB: =============== DONE WITH MIGRATION ================ 22949.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41054000 -64.4283 -213.837 238.482 -213.837 334.691 142.41 238.482 142.41 -312.07 GPRESSURE: 41054000 -38.2973 -210.29 268.769 19.0678 469.607 -20.8456 272.168 261.906 -378.899 PRESSAVG: 41054000 6.65636 24.14 53.9907 24.14 2.9892 -45.2013 53.9907 -45.2013 -11.2867 GPRESSAVG: 41054000 6.04232 24.375 54.8626 24.4163 1.7893 -43.6224 53.6943 -47.233 -9.91685 TIMING: 41054000 CPU: 22949.8, 0.00967609/step Wall: 22949.8, 0.0096761/step, 24.0451 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41054000 1925.9144 10462.6641 6845.5627 94.6119 -81387.4494 574.4423 0.0000 0.0000 24470.1359 -37014.1181 310.9697 -61484.2540 -36839.3730 310.8559 -13.9361 17.4701 351597.6337 -0.5470 -0.6951 PRESSURE: 41054500 -371.373 68.0054 -172.655 68.0054 -243.118 46.9718 -172.655 46.9718 47.8579 GPRESSURE: 41054500 -386.771 22.3931 22.8348 172.607 -222.61 -23.605 -189.048 130.237 95.3007 PRESSAVG: 41054500 -27.9436 -14.6279 64.5005 -14.6279 5.33945 -31.8851 64.5005 -31.8851 -15.5146 GPRESSAVG: 41054500 -26.6459 -15.9374 65.1338 -16.0681 6.92245 -32.2871 65.7797 -30.3871 -16.6022 TIMING: 41054500 CPU: 22954.6, 0.00961246/step Wall: 22954.6, 0.00961246/step, 23.8856 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41054500 1846.0924 10378.9979 6888.8161 88.4629 -81386.0404 528.9591 0.0000 0.0000 24607.8981 -37046.8138 312.7204 -61654.7120 -36867.0936 310.6576 -188.8776 -171.3603 350009.2478 -12.7063 -12.1085 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 -219.393 119.866 -105.517 119.866 -315.071 -5.73161 -105.517 -5.73161 -144.355 GPRESSURE: 41055000 -326.579 139.671 -276.074 68.9413 -240.702 -31.0215 -75.3665 33.1859 -119.999 PRESSAVG: 41055000 -9.99251 26.1191 46.5073 26.1191 35.84 13.5308 46.5073 13.5308 11.9901 GPRESSAVG: 41055000 -10.6913 27.2739 44.5871 26.1892 35.9873 13.0462 46.6951 13.3423 12.5473 TIMING: 41055000 CPU: 22959.4, 0.00970943/step Wall: 22959.4, 0.00970943/step, 24.1252 hours remaining, 3914.511719 MB of memory 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 1990.3155 10429.6015 6901.9459 91.4581 -81370.0803 672.0619 0.0000 0.0000 24627.8120 -36656.8855 312.9734 -61284.6975 -36483.5603 311.6112 -226.2728 -229.0932 349946.3641 12.6125 12.6145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41055000 LDB: ============= START OF LOAD BALANCING ============== 22964.5 LDB: ============== END OF LOAD BALANCING =============== 22964.5 LDB: =============== DONE WITH MIGRATION ================ 22964.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22964.9 LDB: Largest compute 113 load 0.046025 is 13.9% of average load 0.330552 LDB: Average compute 0.012457 is 3.8% of average load 0.330552 LDB: TIME 22964.9 LOAD: AVG 0.330552 MAX 0.357638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22964.9 LOAD: AVG 0.330552 MAX 0.357638 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22964.9 LOAD: AVG 0.330552 MAX 0.349761 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22964.9 LDB: =============== DONE WITH MIGRATION ================ 22964.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41055500 92.3999 338.994 97.7044 338.994 646.116 48.4158 97.7044 48.4158 161.406 GPRESSURE: 41055500 116.801 393.459 54.2961 265.297 547.501 108.722 -90.8113 178.592 260.363 PRESSAVG: 41055500 -6.49681 18.6144 1.52869 18.6144 57.6301 -25.5171 1.52869 -25.5171 -19.5621 GPRESSAVG: 41055500 -6.40132 17.4349 1.70242 17.447 58.3682 -25.0007 1.80569 -27.2168 -21.55 TIMING: 41055500 CPU: 22964.3, 0.00971122/step Wall: 22964.3, 0.00971122/step, 24.1283 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41055500 1873.2543 10405.2916 6929.3273 95.4114 -81178.3312 518.5178 0.0000 0.0000 24415.0830 -36941.4458 310.2701 -61356.5288 -36767.4338 311.9553 299.9741 308.2217 349455.3056 10.5237 10.1390 PRESSURE: 41056000 -322.029 385.728 268.355 385.728 -130.48 13.0533 268.355 13.0533 2.37785 GPRESSURE: 41056000 -33.086 433.491 374.815 342.544 -177.095 -37.0528 87.0216 -134.126 -146.616 PRESSAVG: 41056000 -104.713 -20.7123 34.5146 -20.7123 52.1733 -21.7632 34.5146 -21.7632 -3.34753 GPRESSAVG: 41056000 -103.336 -19.8069 33.7341 -19.9679 51.0649 -20.0676 34.579 -21.8931 -4.69278 TIMING: 41056000 CPU: 22969.1, 0.00967653/step Wall: 22969.1, 0.00967653/step, 24.0408 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41056000 1886.1234 10530.1246 6912.8794 92.5874 -81259.9723 409.5175 0.0000 0.0000 24317.7953 -37110.9445 309.0337 -61428.7399 -36930.5215 310.5554 -150.0435 -118.9324 350106.6832 -18.6291 -18.9879 PRESSURE: 41056500 40.7912 410.633 176.134 410.633 -649.855 -230.883 176.134 -230.883 -51.9337 GPRESSURE: 41056500 -56.5431 411.347 155.914 434.094 -534.395 -194.762 311.774 -102.214 51.8429 PRESSAVG: 41056500 -37.9704 2.12687 17.95 2.12687 47.7238 8.30694 17.95 8.30694 5.3812 GPRESSAVG: 41056500 -37.5365 3.84638 18.8003 1.08252 50.1311 7.23627 18.4495 8.02534 5.29287 TIMING: 41056500 CPU: 22974, 0.00968222/step Wall: 22974, 0.00968222/step, 24.0536 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41056500 1960.8475 10464.5798 6924.6224 84.3744 -81277.1093 520.3961 0.0000 0.0000 24342.3974 -36979.8917 309.3464 -61322.2891 -36809.8591 311.2438 -220.3325 -179.6983 350496.6729 5.0449 5.9625 LDB: ============= START OF LOAD BALANCING ============== 22980.1 LDB: ============== END OF LOAD BALANCING =============== 22980.1 LDB: =============== DONE WITH MIGRATION ================ 22980.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22980.4 LDB: Largest compute 2514 load 0.045551 is 13.8% of average load 0.331161 LDB: Average compute 0.012440 is 3.8% of average load 0.331161 LDB: TIME 22980.4 LOAD: AVG 0.331161 MAX 0.356658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22980.5 LOAD: AVG 0.331161 MAX 0.356658 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22980.5 LOAD: AVG 0.331161 MAX 0.349237 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22980.5 LDB: =============== DONE WITH MIGRATION ================ 22980.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41057000 -216.659 337.263 -9.45354 337.263 28.0949 -0.857244 -9.45354 -0.857244 -159.801 GPRESSURE: 41057000 -222.556 210.602 -26.7021 424.976 -4.04301 0.985959 -85.1806 64.2797 -78.3006 PRESSAVG: 41057000 -26.7796 6.61434 -40.452 6.61434 10.4084 60.472 -40.452 60.472 22.5202 GPRESSAVG: 41057000 -27.5661 5.19442 -40.0743 6.53771 10.485 60.7852 -42.1832 60.4316 21.5622 TIMING: 41057000 CPU: 22978.8, 0.00975258/step Wall: 22978.8, 0.00975258/step, 24.227 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41057000 1903.2318 10628.7174 6855.7031 101.0858 -81676.4405 758.6368 0.0000 0.0000 24434.6638 -36994.4018 310.5189 -61429.0655 -36819.5618 311.5350 -116.1218 -101.6332 350199.8147 2.0497 1.4937 PRESSURE: 41057500 -98.2416 400.756 194.268 400.756 288.659 128.072 194.268 128.072 -38.4823 GPRESSURE: 41057500 -108.736 451.606 197.277 166.472 298.835 15.7269 301.756 311.708 41.2294 PRESSAVG: 41057500 -69.3949 2.36267 27.7651 2.36267 93.0585 -9.56015 27.7651 -9.56015 -3.357 GPRESSAVG: 41057500 -70.3329 1.83517 26.992 -0.697142 92.1622 -11.1104 28.3384 -9.80674 -2.19858 TIMING: 41057500 CPU: 22983.7, 0.00967093/step Wall: 22983.7, 0.00967093/step, 24.0229 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41057500 1962.6887 10533.5408 6867.9074 83.1359 -81331.7499 580.2489 0.0000 0.0000 24126.0012 -37178.2270 306.5964 -61304.2282 -36998.8700 309.9277 50.6450 77.1093 348757.2218 6.7689 6.5436 PRESSURE: 41058000 -452.893 55.9616 -156.027 55.9616 221.151 -186.792 -156.027 -186.792 -234.752 GPRESSURE: 41058000 -411.337 176.298 -191.626 -2.01452 95.2048 -88.436 -66.2193 51.8205 -119.051 PRESSAVG: 41058000 -22.5342 14.4341 86.2824 14.4341 40.2299 -25.9104 86.2824 -25.9104 -4.52376 GPRESSAVG: 41058000 -23.3901 13.0991 87.3384 15.3468 41.8411 -23.9496 88.0142 -25.4829 -3.85823 TIMING: 41058000 CPU: 22988.5, 0.00965312/step Wall: 22988.5, 0.00965312/step, 23.9773 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41058000 1973.8154 10436.1763 6911.1028 88.8970 -81623.7997 686.0470 0.0000 0.0000 24318.9258 -37208.8354 309.0481 -61527.7612 -37038.6748 309.4108 -155.4980 -145.0612 349918.8179 4.3907 4.8643 PRESSURE: 41058500 -404.239 -142.872 -29.1929 -142.872 171.436 77.4689 -29.1929 77.4689 -198.469 GPRESSURE: 41058500 -301.431 -7.8295 43.0946 -157.856 19.0765 78.1879 -56.7184 66.7121 -49.5759 PRESSAVG: 41058500 -42.0582 24.4399 59.1838 24.4399 27.4714 -13.2273 59.1838 -13.2273 4.09111 GPRESSAVG: 41058500 -40.0665 25.6746 56.4755 24.7339 27.5466 -13.8329 61.16 -14.5754 3.31132 TIMING: 41058500 CPU: 22993.4, 0.0097117/step Wall: 22993.4, 0.0097117/step, 24.1214 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41058500 1940.9403 10501.3468 6862.1523 101.7647 -81710.7352 827.8488 0.0000 0.0000 24212.4567 -37264.2256 307.6951 -61476.6823 -37090.5101 309.3597 -143.7573 -110.6436 350706.2380 -3.4986 -3.0696 LDB: ============= START OF LOAD BALANCING ============== 22995.6 LDB: ============== END OF LOAD BALANCING =============== 22995.6 LDB: =============== DONE WITH MIGRATION ================ 22995.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22995.9 LDB: Largest compute 78 load 0.045376 is 13.8% of average load 0.328838 LDB: Average compute 0.012447 is 3.8% of average load 0.328838 LDB: TIME 22995.9 LOAD: AVG 0.328838 MAX 0.353832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 22995.9 LOAD: AVG 0.328838 MAX 0.353832 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 22995.9 LOAD: AVG 0.328838 MAX 0.348008 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 22995.9 LDB: =============== DONE WITH MIGRATION ================ 22995.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41059000 -138.643 -9.75663 125.506 -9.75663 -147.19 -190.866 125.506 -190.866 428.54 GPRESSURE: 41059000 -82.9018 117.981 79.1135 -25.7787 -106.065 -182.903 21.3385 -189.817 466.89 PRESSAVG: 41059000 -6.76387 -2.31169 -8.37971 -2.31169 -14.1195 -67.9997 -8.37971 -67.9997 14.141 GPRESSAVG: 41059000 -6.311 -2.25838 -8.80633 -2.07646 -14.5072 -66.965 -8.04844 -67.2871 14.1224 TIMING: 41059000 CPU: 22998.2, 0.00968221/step Wall: 22998.2, 0.00968221/step, 24.0468 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41059000 1908.9112 10462.6302 6874.3924 89.1130 -81402.3654 541.7588 0.0000 0.0000 24311.9138 -37213.6459 308.9590 -61525.5597 -37033.5328 309.4249 47.5686 92.6410 351246.3814 -2.2475 -2.2319 PRESSURE: 41059500 377.937 -42.663 -462.132 -42.663 -343.75 -147.808 -462.132 -147.808 -18.9439 GPRESSURE: 41059500 326.275 -24.0382 -488.121 -69.1565 -196.714 -88.9164 -147.727 -117.582 -62.546 PRESSAVG: 41059500 -60.6189 -4.67805 26.0966 -4.67805 59.258 -74.1812 26.0966 -74.1812 4.18143 GPRESSAVG: 41059500 -62.2626 -3.616 25.7573 -5.31626 59.2521 -74.8438 28.7013 -72.3854 3.87839 TIMING: 41059500 CPU: 23003.1, 0.00976584/step Wall: 23003.1, 0.00976584/step, 24.2532 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41059500 1900.7514 10423.5449 6894.3347 82.5152 -81179.3776 543.6328 0.0000 0.0000 24119.3345 -37215.2640 306.5116 -61334.5985 -37045.6763 309.5626 5.0812 22.3384 351552.2307 0.9402 0.2893 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 -124.252 -154.06 98.6573 -154.06 -88.2234 138.072 98.6573 138.072 -160.154 GPRESSURE: 41060000 61.6901 103.695 59.708 -95.5012 -135.3 135.089 29.4269 133.131 -234.837 PRESSAVG: 41060000 -38.5663 -21.3539 -44.9026 -21.3539 46.7984 13.9147 -44.9026 13.9147 -5.98632 GPRESSAVG: 41060000 -36.5974 -19.9704 -45.6077 -24.043 46.0744 14.5576 -45.5294 12.6543 -4.28286 TIMING: 41060000 CPU: 23008, 0.00975075/step Wall: 23008, 0.00975075/step, 24.2144 hours remaining, 3914.511719 MB of memory 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 1947.2762 10437.5513 6892.8443 86.6203 -81345.9357 398.0355 0.0000 0.0000 24303.9989 -37279.6092 308.8584 -61583.6081 -37101.2633 309.3603 -124.2098 -102.8157 350031.6046 0.7486 1.7314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41060000 LDB: ============= START OF LOAD BALANCING ============== 23011.1 LDB: ============== END OF LOAD BALANCING =============== 23011.1 LDB: =============== DONE WITH MIGRATION ================ 23011.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23011.5 LDB: Largest compute 78 load 0.044518 is 13.5% of average load 0.329713 LDB: Average compute 0.012476 is 3.8% of average load 0.329713 LDB: TIME 23011.5 LOAD: AVG 0.329713 MAX 0.352595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23011.5 LOAD: AVG 0.329713 MAX 0.352595 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23011.5 LOAD: AVG 0.329713 MAX 0.348893 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23011.5 LDB: =============== DONE WITH MIGRATION ================ 23011.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41060500 -7.59144 72.033 228.416 72.033 203.071 -22.4115 228.416 -22.4115 -14.6175 GPRESSURE: 41060500 53.2599 20.4461 37.555 -6.34863 268.47 -106.042 43.2007 38.7128 -21.3592 PRESSAVG: 41060500 -104.709 6.65202 1.86378 6.65202 85.9291 18.3742 1.86378 18.3742 5.57482 GPRESSAVG: 41060500 -105.35 2.38464 0.799252 6.43827 87.1404 16.5097 3.39274 18.8721 3.98207 TIMING: 41060500 CPU: 23012.8, 0.00967606/step Wall: 23012.8, 0.00967606/step, 24.0275 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41060500 1936.8936 10513.0642 6858.8935 95.1268 -81535.4875 663.6240 0.0000 0.0000 24389.8904 -37077.9949 309.9499 -61467.8854 -36895.8096 309.8349 60.2872 100.1235 350793.7140 -4.4017 -4.7425 PRESSURE: 41061000 -286.124 -318.947 79.8835 -318.947 -302.33 -301.691 79.8835 -301.691 319.552 GPRESSURE: 41061000 -32.3683 -92.8185 192.78 -328.925 -253.259 -212.935 -18.1936 -278.052 126.061 PRESSAVG: 41061000 -23.9203 42.4596 56.6095 42.4596 41.0751 -1.54179 56.6095 -1.54179 -11.7359 GPRESSAVG: 41061000 -25.4987 44.5549 58.5011 40.423 40.4179 -2.80671 57.8945 -0.927448 -9.43045 TIMING: 41061000 CPU: 23017.6, 0.00966081/step Wall: 23017.6, 0.00966081/step, 23.9883 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41061000 1886.6803 10320.6992 6944.5201 82.2670 -81470.8703 529.4988 0.0000 0.0000 24693.4256 -37013.7794 313.8073 -61707.2050 -36835.7185 310.3630 -89.6341 -53.1888 349326.2201 1.8063 1.8296 PRESSURE: 41061500 -188.156 322.731 110.795 322.731 -801.761 -91.183 110.795 -91.183 182.593 GPRESSURE: 41061500 -235.949 473.451 1.26907 411.245 -589.949 -158.294 206.384 53.4492 54.0116 PRESSAVG: 41061500 -32.5997 24.6739 14.8887 24.6739 30.5385 -24.8148 14.8887 -24.8148 0.989023 GPRESSAVG: 41061500 -32.8466 26.2062 12.6643 25.9975 31.9482 -24.7387 14.9329 -24.1482 2.26292 TIMING: 41061500 CPU: 23022.5, 0.0096586/step Wall: 23022.5, 0.0096586/step, 23.9815 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41061500 1900.7154 10305.2883 6921.2478 86.8130 -81603.0025 803.2488 0.0000 0.0000 24671.8260 -36913.8633 313.5328 -61585.6893 -36724.5279 310.5925 -269.1079 -257.2955 351206.1103 -0.3574 0.4549 LDB: ============= START OF LOAD BALANCING ============== 23026.6 LDB: ============== END OF LOAD BALANCING =============== 23026.6 LDB: =============== DONE WITH MIGRATION ================ 23026.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23027 LDB: Largest compute 2514 load 0.044050 is 13.4% of average load 0.329895 LDB: Average compute 0.012446 is 3.8% of average load 0.329895 LDB: TIME 23027 LOAD: AVG 0.329895 MAX 0.35036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23027 LOAD: AVG 0.329895 MAX 0.35036 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23027 LOAD: AVG 0.329895 MAX 0.348712 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23027 LDB: =============== DONE WITH MIGRATION ================ 23027 Info: useSync: 1 useProxySync: 0 PRESSURE: 41062000 416.383 230.562 1.26886 230.562 -400.982 -149.713 1.26886 -149.713 -46.0059 GPRESSURE: 41062000 332.38 -3.11011 -9.69816 110.961 -422.785 -214.281 45.3837 -179.941 18.9697 PRESSAVG: 41062000 4.43239 32.7646 41.8556 32.7646 3.8484 -21.7627 41.8556 -21.7627 -23.8366 GPRESSAVG: 41062000 5.0374 33.8367 42.3505 30.6613 2.07548 -23.0331 40.4046 -20.8132 -23.4359 TIMING: 41062000 CPU: 23027.3, 0.00969649/step Wall: 23027.3, 0.00969649/step, 24.0742 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41062000 1883.6803 10481.1278 6850.0353 88.4558 -81142.9870 475.0578 0.0000 0.0000 24495.0183 -36869.6118 311.2859 -61364.6300 -36687.9543 310.8809 -10.2018 -23.8116 350606.4635 -5.1853 -5.4410 PRESSURE: 41062500 -282.626 350.237 -41.8707 350.237 -173.072 -299.457 -41.8707 -299.457 -208.095 GPRESSURE: 41062500 -333.246 259.328 35.4883 378.684 -108.113 -184.533 125.122 -95.3631 -145.433 PRESSAVG: 41062500 -18.8888 49.0208 -6.42554 49.0208 21.7592 51.3469 -6.42554 51.3469 3.14516 GPRESSAVG: 41062500 -19.8319 49.963 -6.74205 47.4846 22.199 52.9478 -5.38432 49.4294 3.15742 TIMING: 41062500 CPU: 23032.1, 0.00966348/step Wall: 23032.1, 0.00966348/step, 23.9909 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41062500 1963.2345 10527.5577 6884.4662 82.0324 -81216.0096 570.0329 0.0000 0.0000 24375.1085 -36813.5774 309.7621 -61188.6859 -36627.0557 311.2666 -221.2644 -195.5971 351996.6800 2.0052 1.8415 PRESSURE: 41063000 -391.234 -265.348 207.319 -265.348 399.745 -137.285 207.319 -137.285 496.44 GPRESSURE: 41063000 -298.258 -413.619 196.292 -250.128 301.172 32.5971 96.0033 -121.055 523.796 PRESSAVG: 41063000 -9.62308 -53.6942 33.0046 -53.6942 27.9671 -1.52164 33.0046 -1.52164 -0.479977 GPRESSAVG: 41063000 -7.76726 -52.5141 32.5792 -54.5187 28.7125 -0.832177 33.3844 -3.2581 -1.39184 TIMING: 41063000 CPU: 23036.9, 0.00959826/step Wall: 23036.9, 0.00959826/step, 23.8277 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41063000 1930.6581 10506.8610 6919.1895 83.4646 -81230.6456 476.6039 0.0000 0.0000 24526.0121 -36787.8563 311.6798 -61313.8684 -36612.5713 311.1259 168.3171 175.5700 350074.4273 5.9547 6.5178 LDB: ============= START OF LOAD BALANCING ============== 23042 LDB: ============== END OF LOAD BALANCING =============== 23042 LDB: =============== DONE WITH MIGRATION ================ 23042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23042.4 LDB: Largest compute 78 load 0.047898 is 14.5% of average load 0.330822 LDB: Average compute 0.012475 is 3.8% of average load 0.330822 LDB: TIME 23042.4 LOAD: AVG 0.330822 MAX 0.353262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23042.4 LOAD: AVG 0.330822 MAX 0.353262 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23042.4 LOAD: AVG 0.330822 MAX 0.350463 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23042.4 LDB: =============== DONE WITH MIGRATION ================ 23042.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41063500 -581.269 289.938 308.509 289.938 349.426 -217.878 308.509 -217.878 200.469 GPRESSURE: 41063500 -508.791 237.212 228.591 75.1255 328.549 -180.014 153.78 -273.321 166.017 PRESSAVG: 41063500 -60.2974 -49.9177 -9.11318 -49.9177 -6.46517 -12.3096 -9.11318 -12.3096 20.3132 GPRESSAVG: 41063500 -60.138 -48.9523 -8.59977 -49.6405 -5.80227 -11.8759 -8.05129 -13.0019 20.7751 TIMING: 41063500 CPU: 23041.8, 0.0096842/step Wall: 23041.8, 0.0096842/step, 24.0397 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41063500 1894.0300 10407.8045 6967.2753 100.6694 -81373.4519 467.4741 0.0000 0.0000 24407.9294 -37128.2692 310.1791 -61536.1987 -36943.1449 310.6253 -10.4580 -4.7418 350796.0976 -15.4831 -15.0551 PRESSURE: 41064000 -38.1563 34.1075 -275.44 34.1075 -48.0668 234.635 -275.44 234.635 677.006 GPRESSURE: 41064000 -100.173 -91.4478 -75.1134 160.404 142.988 258.935 -434.528 149.525 626.167 PRESSAVG: 41064000 -26.9629 -28.9239 -51.8355 -28.9239 53.8538 11.7202 -51.8355 11.7202 19.9754 GPRESSAVG: 41064000 -27.8075 -28.3856 -52.8501 -28.504 54.1096 12.5855 -52.6982 9.88529 20.7787 TIMING: 41064000 CPU: 23046.6, 0.0096208/step Wall: 23046.6, 0.0096208/step, 23.881 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41064000 1934.1448 10420.7200 6866.6392 72.8345 -81692.7585 695.0299 0.0000 0.0000 24361.7960 -37341.5940 309.5929 -61703.3901 -37155.7115 309.6667 196.9277 222.9938 349104.9864 15.6221 15.6936 PRESSURE: 41064500 286.299 9.4057 238.209 9.4057 235.797 260.158 238.209 260.158 -32.7803 GPRESSURE: 41064500 304.006 -103.114 188.733 -31.519 324.863 344.658 -80.998 242.781 -82.9973 PRESSAVG: 41064500 -52.2762 -9.39362 -4.99675 -9.39362 31.0397 12.9706 -4.99675 12.9706 6.13228 GPRESSAVG: 41064500 -53.3393 -10.5071 -5.79387 -8.0679 30.4812 13.0671 -6.66061 12.1294 4.47767 TIMING: 41064500 CPU: 23051.4, 0.00971017/step Wall: 23051.4, 0.00971017/step, 24.1014 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41064500 1918.1791 10471.2903 6853.5507 95.8922 -81487.3786 604.3443 0.0000 0.0000 24138.6915 -37405.4305 306.7576 -61544.1219 -37234.5644 309.4805 163.1050 181.9572 349296.0298 -5.0347 -6.1268 LDB: ============= START OF LOAD BALANCING ============== 23057.5 LDB: ============== END OF LOAD BALANCING =============== 23057.5 LDB: =============== DONE WITH MIGRATION ================ 23057.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23057.9 LDB: Largest compute 78 load 0.042709 is 12.9% of average load 0.331322 LDB: Average compute 0.012462 is 3.8% of average load 0.331322 LDB: TIME 23057.9 LOAD: AVG 0.331322 MAX 0.359321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23057.9 LOAD: AVG 0.331322 MAX 0.359321 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23057.9 LOAD: AVG 0.331322 MAX 0.350544 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23057.9 LDB: =============== DONE WITH MIGRATION ================ 23057.9 Info: useSync: 1 useProxySync: 0 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: 41065000 -64.779 -301.066 150.284 -301.066 -83.2853 -96.8422 150.284 -96.8422 -97.0783 GPRESSURE: 41065000 87.0464 -366.578 68.46 -296.024 -339.164 -15.5557 -92.5845 82.7518 43.2966 PRESSAVG: 41065000 62.7105 -31.5427 25.1094 -31.5427 -6.06992 -13.393 25.1094 -13.393 -10.1706 GPRESSAVG: 41065000 61.4498 -28.2266 25.8227 -31.8173 -6.04182 -13.0257 24.9975 -12.4257 -10.0485 TIMING: 41065000 CPU: 23056.3, 0.00980651/step Wall: 23056.3, 0.00980651/step, 24.3392 hours remaining, 3914.511719 MB of memory 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 1923.3449 10599.3571 6911.4262 99.1975 -81339.9552 480.7189 0.0000 0.0000 24321.7451 -37004.1654 309.0839 -61325.9105 -36834.2879 310.4032 -81.7142 -69.6069 350038.8293 15.4900 15.1198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41065000 PRESSURE: 41065500 -42.4734 -9.40164 94.3402 -9.40164 234.416 -207.024 94.3402 -207.024 967.936 GPRESSURE: 41065500 -37.7232 44.0915 110.371 108.916 254.151 -215.102 237.884 -207.993 1013.93 PRESSAVG: 41065500 27.2838 -3.04054 -2.12054 -3.04054 14.4889 -1.37282 -2.12054 -1.37282 -0.230081 GPRESSAVG: 41065500 27.9022 -4.96975 -2.22551 -2.63987 16.414 -2.34304 -2.00462 -0.790211 0.561536 TIMING: 41065500 CPU: 23061.2, 0.00964812/step Wall: 23061.2, 0.00964812/step, 23.9447 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41065500 1961.1478 10430.2623 6927.2851 89.5229 -81516.0893 794.1227 0.0000 0.0000 24531.1111 -36782.6374 311.7446 -61313.7485 -36601.1888 311.1266 386.6263 410.1192 350077.1574 13.8475 14.9592 PRESSURE: 41066000 -350.86 93.6145 104.905 93.6145 -227.971 216.516 104.905 216.516 -83.8334 GPRESSURE: 41066000 -373.614 86.5634 57.2484 -30.5309 -242.076 195.505 117.84 214.994 1.9355 PRESSAVG: 41066000 -46.6379 -25.9761 -57.0529 -25.9761 41.4148 9.17707 -57.0529 9.17707 -1.66868 GPRESSAVG: 41066000 -46.6649 -25.3705 -57.2996 -26.8875 42.4684 7.82596 -58.6887 11.2113 -1.13444 TIMING: 41066000 CPU: 23066, 0.00972655/step Wall: 23066, 0.00972655/step, 24.1381 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41066000 1930.8039 10503.7950 6898.7485 88.0078 -81260.0861 499.9081 0.0000 0.0000 24363.3856 -36975.4372 309.6131 -61338.8228 -36800.7055 311.2575 -220.8882 -204.5850 349809.6997 -2.2973 -1.7770 PRESSURE: 41066500 384.027 -352.813 74.8793 -352.813 416.701 -142.926 74.8793 -142.926 -2.61633 GPRESSURE: 41066500 374.605 -438.521 100.387 -294.535 489.045 -167.308 94.2023 -106.636 39.3439 PRESSAVG: 41066500 23.0466 29.8064 -2.67383 29.8064 6.35933 -31.421 -2.67383 -31.421 18.346 GPRESSAVG: 41066500 23.3513 28.9304 -3.30136 30.5219 6.92176 -31.0118 -3.31113 -33.6434 18.4745 TIMING: 41066500 CPU: 23070.9, 0.00963859/step Wall: 23070.9, 0.00963859/step, 23.9184 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41066500 1936.8885 10524.1403 6932.4850 90.6193 -81766.2165 666.5471 0.0000 0.0000 24450.0242 -37165.5121 310.7141 -61615.5363 -36985.8842 311.2940 266.0372 300.9980 349173.4896 15.9173 16.2492 LDB: ============= START OF LOAD BALANCING ============== 23073 LDB: ============== END OF LOAD BALANCING =============== 23073 LDB: =============== DONE WITH MIGRATION ================ 23073 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23073.4 LDB: Largest compute 78 load 0.045767 is 13.9% of average load 0.329666 LDB: Average compute 0.012492 is 3.8% of average load 0.329666 LDB: TIME 23073.4 LOAD: AVG 0.329666 MAX 0.357438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23073.4 LOAD: AVG 0.329666 MAX 0.357438 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23073.4 LOAD: AVG 0.329666 MAX 0.347859 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23073.4 LDB: =============== DONE WITH MIGRATION ================ 23073.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41067000 149.134 208.84 180.969 208.84 145.308 177.838 180.969 177.838 387.834 GPRESSURE: 41067000 118.713 132.664 256.229 139.82 122.909 205.307 146.595 233.065 490.307 PRESSAVG: 41067000 48.3046 -1.83762 25.6971 -1.83762 -6.08403 35.6885 25.6971 35.6885 46.9517 GPRESSAVG: 41067000 48.1273 -1.83192 26.7197 -2.32804 -5.51908 35.8323 26.1968 37.2121 46.9902 TIMING: 41067000 CPU: 23075.7, 0.00966805/step Wall: 23075.7, 0.00966805/step, 23.9902 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41067000 1872.1914 10457.8872 6928.2330 91.6175 -81674.8755 584.9191 0.0000 0.0000 24397.3845 -37342.6427 310.0451 -61740.0272 -37171.9187 310.1639 227.4252 243.9764 349483.7278 29.7241 29.8661 PRESSURE: 41067500 184.499 -37.7174 -58.112 -37.7174 96.0558 29.4967 -58.112 29.4967 185.236 GPRESSURE: 41067500 93.4113 300.673 -21.8746 19.2438 233.176 101.032 -152.664 -3.94836 212.084 PRESSAVG: 41067500 -14.941 46.4628 -13.6615 46.4628 50.0133 16.9424 -13.6615 16.9424 15.5939 GPRESSAVG: 41067500 -15.2962 44.8164 -13.1664 46.5781 50.3669 16.7936 -14.5838 16.3277 13.9701 TIMING: 41067500 CPU: 23080.5, 0.00966648/step Wall: 23080.5, 0.00966648/step, 23.985 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41067500 1858.7657 10506.6103 6864.4884 91.9868 -81770.2885 715.8751 0.0000 0.0000 24214.1566 -37518.4056 307.7167 -61732.5622 -37346.2044 309.4972 155.2635 179.5568 349095.4177 16.8887 16.3469 PRESSURE: 41068000 -354.933 -83.1557 380.192 -83.1557 605.945 2.67484 380.192 2.67484 -593.848 GPRESSURE: 41068000 -221.316 4.20102 -5.53567 -259.205 596.588 54.8141 262.717 -45.2592 -609.643 PRESSAVG: 41068000 19.612 -23.1215 -32.0692 -23.1215 -53.781 103.461 -32.0692 103.461 -14.9791 GPRESSAVG: 41068000 18.5676 -22.2373 -34.2067 -21.1298 -53.8072 102.906 -31.2228 102.02 -15.7162 TIMING: 41068000 CPU: 23085.4, 0.00971588/step Wall: 23085.4, 0.00971588/step, 24.1062 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41068000 1904.3255 10512.6002 6852.7815 96.1420 -81529.3595 644.6157 0.0000 0.0000 24416.4304 -37102.4641 310.2872 -61518.8946 -36920.9185 309.7975 -114.2787 -78.1235 350056.4932 -16.3827 -16.9853 LDB: ============= START OF LOAD BALANCING ============== 23088.5 LDB: ============== END OF LOAD BALANCING =============== 23088.5 LDB: =============== DONE WITH MIGRATION ================ 23088.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23088.9 LDB: Largest compute 78 load 0.044326 is 13.5% of average load 0.329210 LDB: Average compute 0.012439 is 3.8% of average load 0.329210 LDB: TIME 23088.9 LOAD: AVG 0.32921 MAX 0.354612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23088.9 LOAD: AVG 0.32921 MAX 0.354612 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23088.9 LOAD: AVG 0.32921 MAX 0.348381 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23088.9 LDB: =============== DONE WITH MIGRATION ================ 23088.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41068500 268.927 156.285 103.126 156.285 -141.873 24.0484 103.126 24.0484 395.834 GPRESSURE: 41068500 101.36 108.146 63.488 159.207 -9.48683 45.9914 105.259 101.848 500.371 PRESSAVG: 41068500 59.5206 -7.13316 -28.699 -7.13316 -67.9924 8.35816 -28.699 8.35816 7.29006 GPRESSAVG: 41068500 59.5772 -6.2979 -26.9882 -8.13058 -68.0205 9.13888 -31.5119 8.06815 6.92873 TIMING: 41068500 CPU: 23090.2, 0.00967613/step Wall: 23090.2, 0.00967613/step, 24.0062 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41068500 1877.6057 10316.7860 6889.5171 87.8538 -81535.9040 626.3070 0.0000 0.0000 24482.1131 -37255.7213 311.1219 -61737.8344 -37079.8791 309.6464 174.2961 197.4147 349586.5158 -0.3939 -0.5049 PRESSURE: 41069000 -249.086 -134.053 -106.476 -134.053 513.779 75.8522 -106.476 75.8522 -46.26 GPRESSURE: 41069000 -178.495 -44.8634 -168.307 -217.971 433.055 96.8953 -84.1597 11.5403 35.3148 PRESSAVG: 41069000 4.77241 17.5648 -27.8804 17.5648 -12.3401 -49.5647 -27.8804 -49.5647 17.1505 GPRESSAVG: 41069000 5.94698 16.2578 -29.2699 16.4056 -12.756 -48.8062 -27.1605 -49.1187 18.2606 TIMING: 41069000 CPU: 23095.1, 0.00976442/step Wall: 23095.1, 0.00976442/step, 24.2239 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41069000 1869.0953 10484.7466 6895.6304 71.2462 -81392.8082 564.1240 0.0000 0.0000 24339.9366 -37168.0290 309.3151 -61507.9656 -36986.1997 310.0675 72.8110 96.6247 349153.9662 3.1943 3.8172 PRESSURE: 41069500 -238.86 73.7069 -254.873 73.7069 781.885 392.871 -254.873 392.871 458.636 GPRESSURE: 41069500 -10.7825 93.0558 -225.503 36.6709 750.329 399.595 -228.436 335.379 348.53 PRESSAVG: 41069500 -13.3014 -26.8155 -1.30818 -26.8155 27.156 68.8496 -1.30818 68.8496 -11.6094 GPRESSAVG: 41069500 -15.3317 -25.6695 -1.30787 -27.5658 28.1329 70.7627 -0.620471 70.8224 -10.0689 TIMING: 41069500 CPU: 23099.9, 0.00968087/step Wall: 23099.9, 0.00968087/step, 24.0153 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41069500 1866.2771 10474.0526 6869.1317 96.2252 -81670.5984 770.0071 0.0000 0.0000 24369.7345 -37225.1702 309.6938 -61594.9048 -37054.4295 309.7094 333.8872 362.6923 348057.4417 0.7484 0.9107 LDB: ============= START OF LOAD BALANCING ============== 23104.1 LDB: ============== END OF LOAD BALANCING =============== 23104.1 LDB: =============== DONE WITH MIGRATION ================ 23104.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23104.4 LDB: Largest compute 78 load 0.046297 is 14.1% of average load 0.329344 LDB: Average compute 0.012494 is 3.8% of average load 0.329344 LDB: TIME 23104.5 LOAD: AVG 0.329344 MAX 0.353426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23104.5 LOAD: AVG 0.329344 MAX 0.353426 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23104.5 LOAD: AVG 0.329344 MAX 0.34882 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23104.5 LDB: =============== DONE WITH MIGRATION ================ 23104.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41070000 -266.987 -167.812 0.938011 -167.812 295.07 276.777 0.938011 276.777 63.3495 GPRESSURE: 41070000 -148.522 -93.1044 127.191 -391.547 245.837 252.845 -64.356 354.886 117.87 PRESSAVG: 41070000 -50.6791 -8.16813 25.1766 -8.16813 -3.58234 67.6388 25.1766 67.6388 9.04563 GPRESSAVG: 41070000 -52.1598 -8.29696 27.1382 -10.6421 -4.88064 67.3144 23.6128 67.3649 9.76512 TIMING: 41070000 CPU: 23104.8, 0.00968734/step Wall: 23104.8, 0.00968734/step, 24.03 hours remaining, 3914.511719 MB of memory 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 1934.9658 10531.6748 6842.8841 100.9203 -81423.1290 495.9120 0.0000 0.0000 24443.9525 -37072.8194 310.6369 -61516.7719 -36899.4593 310.9191 30.4777 71.7283 349294.4028 -15.0719 -15.7584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41070000 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: 41070500 392.411 219.237 -189.612 219.237 180.229 44.8053 -189.612 44.8053 52.2693 GPRESSURE: 41070500 327.43 170.745 -289.367 241.041 214.995 -80.7621 -12.4857 128.759 26.4359 PRESSAVG: 41070500 -14.8297 3.7576 35.9876 3.7576 36.547 56.6545 35.9876 56.6545 -8.44393 GPRESSAVG: 41070500 -15.3017 1.85306 36.2305 4.3861 36.3418 56.1633 35.2472 57.6743 -9.27122 TIMING: 41070500 CPU: 23109.6, 0.00969172/step Wall: 23109.6, 0.00969173/step, 24.0395 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41070500 1931.5048 10404.0744 6844.0978 88.7282 -81678.8881 751.5104 0.0000 0.0000 24260.1422 -37398.8303 308.3010 -61658.9725 -37226.9018 309.5981 208.3033 189.6203 349705.3511 4.4245 3.9230 PRESSURE: 41071000 -476.962 -117.944 107.994 -117.944 -114.778 146.919 107.994 146.919 82.5867 GPRESSURE: 41071000 -465.101 126.72 119.852 -257.612 -5.31665 139.367 146.702 231.615 60.6283 PRESSAVG: 41071000 39.5035 4.21153 -38.6361 4.21153 -9.01133 67.8188 -38.6361 67.8188 -0.184483 GPRESSAVG: 41071000 40.4885 3.54414 -41.0584 3.44988 -8.30391 68.481 -40.6502 66.5668 0.967613 TIMING: 41071000 CPU: 23114.5, 0.00972549/step Wall: 23114.5, 0.00972549/step, 24.1219 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41071000 1855.5514 10366.5739 6889.8094 91.8374 -81493.3768 531.8120 0.0000 0.0000 24418.9571 -37338.8356 310.3193 -61757.7928 -37154.8251 309.0528 -169.7177 -136.5965 349435.7888 10.1026 11.0507 LDB: ============= START OF LOAD BALANCING ============== 23119.6 LDB: ============== END OF LOAD BALANCING =============== 23119.6 LDB: =============== DONE WITH MIGRATION ================ 23119.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23120 LDB: Largest compute 78 load 0.043928 is 13.3% of average load 0.330970 LDB: Average compute 0.012532 is 3.8% of average load 0.330970 LDB: TIME 23120 LOAD: AVG 0.33097 MAX 0.350806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23120 LOAD: AVG 0.33097 MAX 0.350806 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23120 LOAD: AVG 0.33097 MAX 0.350192 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23120 LDB: =============== DONE WITH MIGRATION ================ 23120 Info: useSync: 1 useProxySync: 0 PRESSURE: 41071500 -145.664 22.2467 -276.467 22.2467 -28.2511 47.0511 -276.467 47.0511 -329.412 GPRESSURE: 41071500 -55.7627 -43.8243 -195.815 107.565 -11.5002 56.3144 -251.599 106.704 -293.575 PRESSAVG: 41071500 39.3564 21.701 3.27167 21.701 -27.9402 52.7065 3.27167 52.7065 2.75821 GPRESSAVG: 41071500 38.7916 23.6896 3.45907 22.5532 -26.1585 52.3696 2.79972 54.7178 5.14776 TIMING: 41071500 CPU: 23119.4, 0.00971726/step Wall: 23119.4, 0.00971726/step, 24.1002 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41071500 1938.4693 10441.9320 6946.3507 90.5808 -81412.4500 499.9952 0.0000 0.0000 24441.0964 -37054.0257 310.6006 -61495.1221 -36882.3607 310.3999 -167.7759 -120.2792 349704.0787 4.7248 5.9269 PRESSURE: 41072000 190.211 -62.7254 6.82087 -62.7254 -721.57 222.237 6.82087 222.237 -502.41 GPRESSURE: 41072000 150.767 -85.3268 64.1579 -170.597 -581.673 257.172 5.83247 330.051 -513.678 PRESSAVG: 41072000 10.5881 -18.1519 62.8449 -18.1519 23.7895 4.51449 62.8449 4.51449 1.44832 GPRESSAVG: 41072000 9.81903 -19.9146 64.1488 -16.1795 24.56 4.30052 63.0602 6.41714 0.657797 TIMING: 41072000 CPU: 23124.2, 0.0096934/step Wall: 23124.2, 0.0096934/step, 24.0396 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41072000 1890.9443 10378.8907 6864.2982 89.5510 -81406.5834 683.1954 0.0000 0.0000 24361.7615 -37137.9422 309.5924 -61499.7037 -36951.8459 310.6800 -344.5898 -314.8612 350701.6954 11.9420 11.6789 PRESSURE: 41072500 -270.632 -160.777 92.5511 -160.777 -324.23 68.4216 92.5511 68.4216 -257.866 GPRESSURE: 41072500 -199.725 -197.005 133.767 -104.19 -311.593 -1.00188 8.31416 165.911 -326.737 PRESSAVG: 41072500 19.6658 7.38009 56.035 7.38009 16.1213 52.7238 56.035 52.7238 -3.4227 GPRESSAVG: 41072500 18.3738 7.37525 58.4565 5.83423 15.7119 50.7368 56.9007 53.3009 -3.67657 TIMING: 41072500 CPU: 23129, 0.00968323/step Wall: 23129, 0.00968323/step, 24.0131 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41072500 1839.6948 10433.4972 6882.1355 99.0662 -81514.1758 638.6515 0.0000 0.0000 24388.0250 -37233.1055 309.9262 -61621.1305 -37050.2286 309.0360 -284.2423 -279.3517 350283.1762 10.7881 10.1364 LDB: ============= START OF LOAD BALANCING ============== 23135.1 LDB: ============== END OF LOAD BALANCING =============== 23135.1 LDB: =============== DONE WITH MIGRATION ================ 23135.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23135.5 LDB: Largest compute 78 load 0.044269 is 13.3% of average load 0.331610 LDB: Average compute 0.012486 is 3.8% of average load 0.331610 LDB: TIME 23135.5 LOAD: AVG 0.33161 MAX 0.358193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23135.5 LOAD: AVG 0.33161 MAX 0.358193 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23135.5 LOAD: AVG 0.33161 MAX 0.351098 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23135.5 LDB: =============== DONE WITH MIGRATION ================ 23135.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41073000 -680.602 -347.23 260.228 -347.23 -437.597 157.072 260.228 157.072 257.112 GPRESSURE: 41073000 -672.169 -341.029 256.686 -320.805 -324.304 184.519 181.886 269.272 151.756 PRESSAVG: 41073000 2.13119 -10.2534 23.1897 -10.2534 2.73561 32.4687 23.1897 32.4687 0.928234 GPRESSAVG: 41073000 1.38927 -8.35558 20.8889 -12.7703 3.59658 34.5834 24.7214 31.6414 -0.407018 TIMING: 41073000 CPU: 23133.9, 0.00970391/step Wall: 23133.9, 0.00970391/step, 24.063 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41073000 1961.2863 10470.9515 6937.8179 92.1277 -81497.2956 575.7605 0.0000 0.0000 24258.1555 -37201.1962 308.2758 -61459.3517 -37030.2523 309.4264 -287.0292 -281.5723 349352.0019 1.9317 1.5263 PRESSURE: 41073500 28.0096 68.2768 123.994 68.2768 75.2329 -2.40291 123.994 -2.40291 227.041 GPRESSURE: 41073500 34.3607 -29.2087 120.773 135.474 149.963 94.005 -66.4675 -102.94 225.614 PRESSAVG: 41073500 -0.529683 -0.594341 37.0137 -0.594341 59.7571 26.1058 37.0137 26.1058 10.6762 GPRESSAVG: 41073500 0.100979 -1.32723 38.9287 0.09512 59.0853 23.6153 35.4116 28.6232 11.7088 TIMING: 41073500 CPU: 23138.8, 0.00975018/step Wall: 23138.8, 0.00975018/step, 24.1764 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41073500 1879.2737 10535.1451 6886.8610 106.0292 -81431.3236 489.3470 0.0000 0.0000 24513.9361 -37020.7314 311.5263 -61534.6675 -36842.3073 310.1052 110.0944 136.6458 347740.6227 23.3012 23.6317 PRESSURE: 41074000 276.856 15.4568 366.784 15.4568 -27.2159 111.438 366.784 111.438 337.477 GPRESSURE: 41074000 338.021 -9.31619 351.666 67.4734 -76.7131 90.3354 159.757 183.836 396.088 PRESSAVG: 41074000 -44.1268 -7.40974 28.4129 -7.40974 67.2706 47.6627 28.4129 47.6627 -17.3376 GPRESSAVG: 41074000 -43.6733 -7.23241 28.3019 -7.18508 68.7232 49.5692 28.3689 46.6975 -17.1217 TIMING: 41074000 CPU: 23143.6, 0.00972745/step Wall: 23143.6, 0.00972745/step, 24.1187 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41074000 1964.2249 10479.3690 6877.8637 78.9943 -81629.7823 834.5054 0.0000 0.0000 24440.1856 -36954.6394 310.5891 -61394.8250 -36780.4287 310.5197 195.7060 219.1319 349603.8772 1.9354 2.6428 PRESSURE: 41074500 463.681 -68.1252 -163.769 -68.1252 39.8453 72.3662 -163.769 72.3662 -318.176 GPRESSURE: 41074500 401.136 77.8503 -244.873 175.14 -2.85677 209.086 -152.253 234.973 -172.084 PRESSAVG: 41074500 -3.45469 44.3374 -19.8852 44.3374 10.8021 47.0263 -19.8852 47.0263 20.3222 GPRESSAVG: 41074500 -2.64769 45.8501 -20.577 44.5413 8.0584 46.1771 -19.995 47.4885 20.6138 TIMING: 41074500 CPU: 23148.5, 0.00972199/step Wall: 23148.5, 0.00972199/step, 24.1038 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41074500 1988.1062 10322.2152 6908.7458 101.1895 -81492.4732 603.4938 0.0000 0.0000 24332.9572 -37235.7656 309.2264 -61568.7228 -37060.1296 309.7984 61.7833 75.3985 348786.9002 9.2232 8.6748 LDB: ============= START OF LOAD BALANCING ============== 23150.7 LDB: ============== END OF LOAD BALANCING =============== 23150.7 LDB: =============== DONE WITH MIGRATION ================ 23150.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23151.1 LDB: Largest compute 78 load 0.044119 is 13.3% of average load 0.331012 LDB: Average compute 0.012522 is 3.8% of average load 0.331012 LDB: TIME 23151.1 LOAD: AVG 0.331012 MAX 0.350247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23151.1 LOAD: AVG 0.331012 MAX 0.350247 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23151.1 LOAD: AVG 0.331012 MAX 0.350247 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23151.1 LDB: =============== DONE WITH MIGRATION ================ 23151.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41075000 359.089 0.538162 100.664 0.538162 -25.2563 55.4073 100.664 55.4073 -3.43966 GPRESSURE: 41075000 403.122 102.948 -12.0361 136.012 25.5805 101.674 268.059 -72.8218 -102.378 PRESSAVG: 41075000 16.7496 35.6072 12.7255 35.6072 5.49792 31.1184 12.7255 31.1184 -16.4146 GPRESSAVG: 41075000 15.1528 36.2315 13.4504 34.1461 7.5788 31.011 11.6317 29.4178 -17.1998 TIMING: 41075000 CPU: 23153.4, 0.00976296/step Wall: 23153.4, 0.00976296/step, 24.204 hours remaining, 3914.511719 MB of memory 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 1946.7120 10315.7665 6869.8487 75.7854 -81623.1284 752.6939 0.0000 0.0000 24333.8662 -37328.4558 309.2379 -61662.3220 -37157.3157 310.0643 110.1311 108.7751 349306.0078 1.9443 1.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41075000 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: 41075500 310.447 272.855 -34.629 272.855 -68.1228 -19.7667 -34.629 -19.7667 638.099 GPRESSURE: 41075500 367.342 402.757 82.5574 205.188 -108.647 117.063 -9.06373 5.83976 620.923 PRESSAVG: 41075500 21.0194 46.7905 13.547 46.7905 26.089 18.3492 13.547 18.3492 30.595 GPRESSAVG: 41075500 22.3249 46.9314 14.0425 44.5375 23.6435 18.5026 12.6844 18.3468 30.5418 TIMING: 41075500 CPU: 23158.3, 0.00977785/step Wall: 23158.3, 0.00977785/step, 24.2396 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41075500 1864.0659 10419.4199 6925.5428 87.9573 -81554.1464 708.9726 0.0000 0.0000 24246.5012 -37301.6868 308.1277 -61548.1880 -37123.6040 309.4139 293.4744 293.2060 349202.8387 25.9011 25.5034 PRESSURE: 41076000 -190.231 -52.6083 75.2478 -52.6083 -339.205 32.0703 75.2478 32.0703 692.185 GPRESSURE: 41076000 1.09728 -9.67143 89.8398 -80.2848 -376.363 45.1927 -106.121 15.3489 614.509 PRESSAVG: 41076000 -9.15959 -10.4955 17.0346 -10.4955 -52.4961 64.17 17.0346 64.17 -5.3336 GPRESSAVG: 41076000 -7.3065 -10.442 15.5725 -11.9484 -51.1748 65.2014 16.2302 65.4266 -8.61128 TIMING: 41076000 CPU: 23163.1, 0.00972732/step Wall: 23163.1, 0.00972732/step, 24.1129 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41076000 1938.9910 10515.1183 6818.8137 85.8209 -81649.8119 695.8353 0.0000 0.0000 24414.4880 -37180.7447 310.2625 -61595.2327 -36994.2304 308.7470 54.2495 79.7477 349290.7084 -22.3298 -22.3642 LDB: ============= START OF LOAD BALANCING ============== 23166.3 LDB: ============== END OF LOAD BALANCING =============== 23166.3 LDB: =============== DONE WITH MIGRATION ================ 23166.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23166.7 LDB: Largest compute 78 load 0.044256 is 13.3% of average load 0.331558 LDB: Average compute 0.012481 is 3.8% of average load 0.331558 LDB: TIME 23166.7 LOAD: AVG 0.331558 MAX 0.35629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23166.7 LOAD: AVG 0.331558 MAX 0.35629 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23166.7 LOAD: AVG 0.331558 MAX 0.350779 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23166.7 LDB: =============== DONE WITH MIGRATION ================ 23166.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41076500 326.96 23.8256 303.452 23.8256 -47.9585 -99.1749 303.452 -99.1749 -947.717 GPRESSURE: 41076500 141.008 -155.37 255.319 23.891 70.1535 -71.326 164.441 -31.0946 -811.578 PRESSAVG: 41076500 8.55548 -46.3202 -9.01403 -46.3202 -20.1417 37.8707 -9.01403 37.8707 -7.51268 GPRESSAVG: 41076500 6.81623 -45.6103 -9.58784 -43.7585 -18.9118 37.4039 -8.03923 36.8274 -5.69771 TIMING: 41076500 CPU: 23168, 0.0097281/step Wall: 23168, 0.00972811/step, 24.1135 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41076500 1912.0353 10431.2578 6845.7900 86.4697 -81599.9061 632.0315 0.0000 0.0000 24261.8001 -37430.5217 308.3221 -61692.3217 -37263.7694 309.1835 -222.9050 -200.1389 350604.5462 -6.3663 -5.9311 PRESSURE: 41077000 -195.739 61.4389 -361.603 61.4389 -293.459 5.78686 -361.603 5.78686 176.926 GPRESSURE: 41077000 -253.075 79.2038 -272.407 59.8825 -170.017 35.4335 -332.935 -55.1116 121.544 PRESSAVG: 41077000 -9.14444 -18.3178 -11.6443 -18.3178 15.5668 7.46354 -11.6443 7.46354 -4.19613 GPRESSAVG: 41077000 -10.9424 -19.5027 -11.0011 -16.3046 14.8663 6.58591 -13.6391 6.76427 -3.24133 TIMING: 41077000 CPU: 23172.8, 0.00966463/step Wall: 23172.8, 0.00966463/step, 23.9549 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41077000 1846.7659 10393.9203 6942.9464 88.5665 -81600.3694 584.7124 0.0000 0.0000 24320.3059 -37423.1520 309.0656 -61743.4580 -37241.7779 308.7545 -104.0907 -100.5160 351054.7681 0.7421 0.2275 PRESSURE: 41077500 776.442 178 79.6516 178 274.962 -200.914 79.6516 -200.914 -235.814 GPRESSURE: 41077500 691.762 115.394 -24.3221 116.282 391.832 -189.202 100.138 73.4064 -194.946 PRESSAVG: 41077500 35.6148 -1.30693 -46.3892 -1.30693 -31.7637 4.96256 -46.3892 4.96256 -4.45198 GPRESSAVG: 41077500 35.641 -1.22307 -48.5901 -1.81208 -30.5042 4.77303 -46.4701 3.09823 -5.96535 TIMING: 41077500 CPU: 23177.6, 0.00959417/step Wall: 23177.6, 0.00959417/step, 23.7789 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41077500 1937.0673 10411.2912 6893.8076 97.4848 -81502.5446 635.7190 0.0000 0.0000 24335.4575 -37191.7174 309.2582 -61527.1748 -37010.8692 309.1304 271.8637 296.2160 351238.6796 -0.2003 -0.2762 LDB: ============= START OF LOAD BALANCING ============== 23181.8 LDB: ============== END OF LOAD BALANCING =============== 23181.8 LDB: =============== DONE WITH MIGRATION ================ 23181.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23182.1 LDB: Largest compute 78 load 0.042151 is 12.7% of average load 0.330630 LDB: Average compute 0.012425 is 3.8% of average load 0.330630 LDB: TIME 23182.1 LOAD: AVG 0.33063 MAX 0.353001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23182.1 LOAD: AVG 0.33063 MAX 0.353001 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23182.1 LOAD: AVG 0.33063 MAX 0.348968 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23182.2 LDB: =============== DONE WITH MIGRATION ================ 23182.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41078000 79.1936 113.066 25.8266 113.066 312.527 -199.226 25.8266 -199.226 18.2992 GPRESSURE: 41078000 -38.0077 191.301 97.0404 43.4034 395.983 -253.51 -46.7516 -170.781 90.6651 PRESSAVG: 41078000 -15.6602 4.40611 8.38438 4.40611 0.152126 46.5118 8.38438 46.5118 -1.20105 GPRESSAVG: 41078000 -17.0655 5.04118 8.79173 4.73419 2.23476 46.9298 9.17149 46.671 -1.03897 TIMING: 41078000 CPU: 23182.5, 0.00974646/step Wall: 23182.5, 0.00974646/step, 24.155 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41078000 1894.1468 10474.2755 6894.6983 90.6986 -81888.9543 749.9038 0.0000 0.0000 24558.1102 -37227.1211 312.0877 -61785.2313 -37050.9913 309.7865 136.6733 149.5468 350012.2168 -5.5697 -5.2899 PRESSURE: 41078500 -98.6026 -209.989 -13.8424 -209.989 -56.035 -190.431 -13.8424 -190.431 -215.509 GPRESSURE: 41078500 -40.9321 -330.377 -160.821 -55.9826 -63.6573 -179.013 -26.9318 -295.536 -154.623 PRESSAVG: 41078500 -22.9618 -0.906382 37.6925 -0.906382 -6.05627 -30.1896 37.6925 -30.1896 2.86482 GPRESSAVG: 41078500 -23.6504 -2.45137 36.7135 0.546255 -7.45295 -30.4988 37.0336 -30.6566 3.26886 TIMING: 41078500 CPU: 23187.3, 0.00966558/step Wall: 23187.3, 0.00966558/step, 23.9532 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41078500 1911.5519 10469.8527 6881.4594 79.5001 -81433.7212 476.7945 0.0000 0.0000 24363.8906 -37250.6720 309.6195 -61614.5626 -37077.0906 310.5377 -123.3824 -86.4043 349594.5841 -8.7178 -9.2782 PRESSURE: 41079000 166.324 10.4363 83.5838 10.4363 -431.983 -17.8342 83.5838 -17.8342 258.388 GPRESSURE: 41079000 91.9568 149.866 -103.89 -21.8614 -289.722 124.554 -27.3007 -84.4061 232.762 PRESSAVG: 41079000 -20.7617 -57.9576 62.8745 -57.9576 0.458549 -13.6412 62.8745 -13.6412 -11.3824 GPRESSAVG: 41079000 -21.0181 -57.028 63.3937 -56.7246 -0.924064 -12.2697 61.0546 -12.1589 -12.1232 TIMING: 41079000 CPU: 23192.2, 0.00975029/step Wall: 23192.2, 0.00975029/step, 24.1618 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41079000 1898.1750 10476.3320 6906.8312 86.1662 -81236.8124 385.2995 0.0000 0.0000 24415.0363 -37068.9722 310.2695 -61484.0085 -36897.2472 310.4183 -2.4235 11.6655 349057.0712 -10.5619 -11.3551 LDB: ============= START OF LOAD BALANCING ============== 23197.3 LDB: ============== END OF LOAD BALANCING =============== 23197.3 LDB: =============== DONE WITH MIGRATION ================ 23197.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23197.7 LDB: Largest compute 2559 load 0.046396 is 14.0% of average load 0.331029 LDB: Average compute 0.012492 is 3.8% of average load 0.331029 LDB: TIME 23197.7 LOAD: AVG 0.331029 MAX 0.353036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23197.7 LOAD: AVG 0.331029 MAX 0.353036 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23197.7 LOAD: AVG 0.331029 MAX 0.350736 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23197.7 LDB: =============== DONE WITH MIGRATION ================ 23197.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41079500 58.0133 -0.128241 -699.603 -0.128241 432.341 -242.265 -699.603 -242.265 -378.84 GPRESSURE: 41079500 29.6985 -5.81041 -488.343 -53.1306 403.242 -247.143 -469.38 -235.574 -188.624 PRESSAVG: 41079500 72.6188 5.88323 49.8855 5.88323 -88.5159 -33.3878 49.8855 -33.3878 0.804899 GPRESSAVG: 41079500 71.1135 7.14533 51.0475 5.60908 -87.5095 -34.2327 51.6656 -32.8622 -0.465026 TIMING: 41079500 CPU: 23197.1, 0.00972947/step Wall: 23197.1, 0.00972947/step, 24.1088 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41079500 1924.7408 10349.7354 6860.9298 92.4322 -81245.8228 537.4163 0.0000 0.0000 24327.9112 -37152.6572 309.1623 -61480.5684 -36975.5621 310.3155 37.1713 81.4388 349190.6281 -5.0307 -5.6203 PRESSURE: 41080000 -161.013 -199.969 96.2024 -199.969 -64.6484 65.8263 96.2024 65.8263 -182.097 GPRESSURE: 41080000 8.98914 -198.023 156.687 -125.498 -127.568 70.2204 28.8023 100.413 -169.163 PRESSAVG: 41080000 66.258 -23.4991 -1.14179 -23.4991 -75.5717 21.8271 -1.14179 21.8271 -11.155 GPRESSAVG: 41080000 64.2484 -20.8235 -1.5922 -23.5787 -73.5572 20.427 -1.86731 21.1398 -11.1081 TIMING: 41080000 CPU: 23201.9, 0.00971385/step Wall: 23201.9, 0.00971385/step, 24.0688 hours remaining, 3914.511719 MB of memory 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 1910.5473 10379.2337 6904.9557 91.7622 -81286.7113 513.5003 0.0000 0.0000 24559.7581 -36926.9540 312.1086 -61486.7120 -36743.9274 309.8836 -135.9195 -95.9138 349757.8407 -6.8229 -6.8056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41080000 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: 41080500 194.414 139.784 92.7275 139.784 89.4803 -637.107 92.7275 -637.107 370.423 GPRESSURE: 41080500 278.278 21.3485 209.636 -4.25958 143.739 -691.142 18.7448 -407.786 330.879 PRESSAVG: 41080500 25.103 5.2839 34.6556 5.2839 -15.913 18.9493 34.6556 18.9493 12.3167 GPRESSAVG: 41080500 24.2445 5.14657 33.3652 5.05299 -16.9003 19.0461 34.0152 18.461 11.4662 TIMING: 41080500 CPU: 23206.9, 0.0098679/step Wall: 23206.9, 0.0098679/step, 24.4491 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41080500 1825.6818 10561.7020 6924.6091 80.5401 -81382.6137 478.1753 0.0000 0.0000 24314.2378 -37197.6676 308.9885 -61511.9054 -37019.8728 311.0306 218.1058 250.9654 349608.7336 7.1689 6.2701 LDB: ============= START OF LOAD BALANCING ============== 23212.9 LDB: ============== END OF LOAD BALANCING =============== 23212.9 LDB: =============== DONE WITH MIGRATION ================ 23212.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23213.3 LDB: Largest compute 232 load 0.041287 is 12.4% of average load 0.331670 LDB: Average compute 0.012490 is 3.8% of average load 0.331670 LDB: TIME 23213.3 LOAD: AVG 0.33167 MAX 0.357314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23213.3 LOAD: AVG 0.33167 MAX 0.357314 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23213.3 LOAD: AVG 0.33167 MAX 0.351329 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23213.3 LDB: =============== DONE WITH MIGRATION ================ 23213.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41081000 -6.31106 -17.7941 -22.8291 -17.7941 -39.713 304.739 -22.8291 304.739 -676.506 GPRESSURE: 41081000 -4.6932 93.8482 -161.196 47.1735 -51.599 175.878 119.663 395.802 -656.53 PRESSAVG: 41081000 -53.9422 -6.2238 -13.3676 -6.2238 53.0594 -54.4214 -13.3676 -54.4214 -0.540433 GPRESSAVG: 41081000 -53.102 -6.78027 -13.2748 -4.46841 52.3112 -53.9389 -17.2659 -52.8222 -0.951905 TIMING: 41081000 CPU: 23211.7, 0.00971355/step Wall: 23211.7, 0.00971355/step, 24.0653 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41081000 1920.0039 10494.6165 6867.0596 81.8660 -81607.5610 496.4654 0.0000 0.0000 24431.9082 -37315.6413 310.4839 -61747.5496 -37135.1075 310.0447 -240.8434 -237.6072 349586.7158 -0.4744 -0.5809 PRESSURE: 41081500 1146.26 19.9016 -317.885 19.9016 601.652 96.7175 -317.885 96.7175 909.812 GPRESSURE: 41081500 1139.02 -174.819 -285.269 92.2207 585.022 51.6237 -245.753 257.877 951.93 PRESSAVG: 41081500 4.46491 15.3078 98.8276 15.3078 19.9817 27.284 98.8276 27.284 -14.9319 GPRESSAVG: 41081500 5.71434 14.6459 99.9425 15.6133 17.7279 26.9033 99.1665 27.876 -14.8795 TIMING: 41081500 CPU: 23216.5, 0.00965913/step Wall: 23216.5, 0.00965913/step, 23.9292 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41081500 1886.5644 10538.8159 6909.5468 105.7168 -81768.9702 836.7443 0.0000 0.0000 24446.4871 -37045.0949 310.6691 -61491.5820 -36861.1469 310.4329 885.9089 891.9912 349920.8217 3.1716 2.8543 PRESSURE: 41082000 230.346 -186.341 -128.376 -186.341 -303.332 33.4055 -128.376 33.4055 142.7 GPRESSURE: 41082000 316.502 -16.8806 -66.5721 -315.444 -224.448 34.3884 -229.579 220.625 40.3589 PRESSAVG: 41082000 -46.0891 26.4076 22.3324 26.4076 -39.4728 36.0521 22.3324 36.0521 16.5885 GPRESSAVG: 41082000 -46.5659 25.8181 22.8669 25.5833 -39.3933 36.1455 23.9754 36.4643 18.5704 TIMING: 41082000 CPU: 23221.3, 0.00961137/step Wall: 23221.3, 0.00961137/step, 23.8095 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41082000 1900.4594 10437.0207 6894.2344 89.4827 -81299.5919 525.7722 0.0000 0.0000 24463.7818 -36988.8407 310.8889 -61452.6225 -36821.6178 310.4241 23.2377 44.1379 350169.6248 -22.9911 -22.4630 PRESSURE: 41082500 -207.617 71.9406 254.083 71.9406 -210.264 298.198 254.083 298.198 268.706 GPRESSURE: 41082500 -79.6851 -14.1343 356.744 115.652 -265.158 309.062 254.772 -145.85 289.509 PRESSAVG: 41082500 -27.009 48.4485 32.5039 48.4485 12.303 22.0674 32.5039 22.0674 2.11861 GPRESSAVG: 41082500 -28.2567 48.2148 32.2096 47.7619 12.2734 20.8788 31.2727 21.8177 0.211995 TIMING: 41082500 CPU: 23226.2, 0.00965644/step Wall: 23226.2, 0.00965644/step, 23.9198 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41082500 1905.7553 10512.4128 6894.3134 75.2795 -81282.5299 458.8020 0.0000 0.0000 24519.0979 -36916.8690 311.5919 -61435.9669 -36740.8773 310.6033 -49.7249 -18.4446 350531.9969 -4.1958 -5.2571 LDB: ============= START OF LOAD BALANCING ============== 23228.4 LDB: ============== END OF LOAD BALANCING =============== 23228.4 LDB: =============== DONE WITH MIGRATION ================ 23228.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23228.8 LDB: Largest compute 2577 load 0.044147 is 13.3% of average load 0.330787 LDB: Average compute 0.012473 is 3.8% of average load 0.330787 LDB: TIME 23228.8 LOAD: AVG 0.330787 MAX 0.353528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23228.8 LOAD: AVG 0.330787 MAX 0.353528 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23228.8 LOAD: AVG 0.330787 MAX 0.34867 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23228.8 LDB: =============== DONE WITH MIGRATION ================ 23228.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41083000 487.07 146.152 -75.6351 146.152 326.409 -305.93 -75.6351 -305.93 506.695 GPRESSURE: 41083000 330.528 38.1192 -135.623 199.707 340.409 -160.406 -29.6234 -478.073 681.732 PRESSAVG: 41083000 33.1234 -19.2102 -4.09677 -19.2102 -28.6684 3.16122 -4.09677 3.16122 8.59496 GPRESSAVG: 41083000 33.5421 -18.8851 -4.51957 -18.5395 -28.5971 3.02233 -2.67804 5.27499 8.64831 TIMING: 41083000 CPU: 23231, 0.00969025/step Wall: 23231, 0.00969025/step, 24.0022 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41083000 1887.4979 10494.5586 6892.3335 92.9901 -81678.5285 866.0170 0.0000 0.0000 24332.3020 -37112.8295 309.2181 -61445.1314 -36935.6364 310.6670 440.0581 450.8896 349575.0653 4.3500 4.5311 PRESSURE: 41083500 118.072 95.6305 -154.877 95.6305 199.243 255.581 -154.877 255.581 521.801 GPRESSURE: 41083500 228.881 167.869 -32.9992 30.0062 178.727 133.67 -108.005 253.89 475.773 PRESSAVG: 41083500 -17.6551 -15.0206 19.4565 -15.0206 48.9648 1.82507 19.4565 1.82507 6.2904 GPRESSAVG: 41083500 -18.4797 -14.3048 18.5715 -14.1399 47.3249 0.723558 16.9056 0.0549263 7.11059 TIMING: 41083500 CPU: 23235.8, 0.00955472/step Wall: 23235.8, 0.00955472/step, 23.6652 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41083500 1919.1764 10263.4728 6937.7214 78.9250 -81471.2936 698.4677 0.0000 0.0000 24390.9737 -37182.5567 309.9637 -61573.5304 -37004.2146 310.8142 279.7056 294.4603 349604.8101 12.5334 11.9853 PRESSURE: 41084000 69.3187 266.081 -548.302 266.081 -444.618 -519.161 -548.302 -519.161 -190.53 GPRESSURE: 41084000 156.419 209.362 -504.418 286.913 -268.069 -538.475 -474.61 -567.783 -329.487 PRESSAVG: 41084000 2.36085 -46.605 28.8443 -46.605 -42.4338 -27.5385 28.8443 -27.5385 28.2893 GPRESSAVG: 41084000 2.91567 -48.0581 29.8083 -47.332 -42.3749 -27.6091 28.8274 -28.5593 27.146 TIMING: 41084000 CPU: 23240.6, 0.00963422/step Wall: 23240.6, 0.00963422/step, 23.8608 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41084000 1870.5870 10460.0039 6880.0390 100.4071 -81678.6852 668.7816 0.0000 0.0000 24635.2303 -37063.6362 313.0677 -61698.8665 -36878.5441 310.6732 -188.6100 -147.0456 349905.5316 -3.9279 -4.1044 LDB: ============= START OF LOAD BALANCING ============== 23243.8 LDB: ============== END OF LOAD BALANCING =============== 23243.8 LDB: =============== DONE WITH MIGRATION ================ 23243.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23244.1 LDB: Largest compute 2559 load 0.044423 is 13.4% of average load 0.331341 LDB: Average compute 0.012518 is 3.8% of average load 0.331341 LDB: TIME 23244.2 LOAD: AVG 0.331341 MAX 0.352153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23244.2 LOAD: AVG 0.331341 MAX 0.352153 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23244.2 LOAD: AVG 0.331341 MAX 0.350257 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23244.2 LDB: =============== DONE WITH MIGRATION ================ 23244.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41084500 -34.8638 -291.351 311.496 -291.351 -123.771 -55.8247 311.496 -55.8247 -153.547 GPRESSURE: 41084500 -101.931 -354.533 277.171 -147.88 22.0399 -107.309 279.586 -72.2565 -160.174 PRESSAVG: 41084500 -42.1139 -31.0864 19.5263 -31.0864 42.7362 0.177724 19.5263 0.177724 14.2701 GPRESSAVG: 41084500 -43.0849 -27.9888 19.3017 -29.2452 41.4275 0.570687 21.8025 0.636746 13.2183 TIMING: 41084500 CPU: 23245.4, 0.00965927/step Wall: 23245.4, 0.00965927/step, 23.9215 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41084500 1889.8310 10402.4668 6806.5004 101.7105 -81529.5537 728.6056 0.0000 0.0000 24652.0777 -36948.3618 313.2818 -61600.4395 -36763.4715 312.0522 -104.0607 -80.0216 349381.8602 4.9641 3.8537 WRITING COORDINATES TO DCD FILE AT STEP 41085000 WRITING COORDINATES TO RESTART FILE AT STEP 41085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41085000 189.157 269.122 85.3781 269.122 -270.923 -116.007 85.3781 -116.007 86.8542 GPRESSURE: 41085000 315.03 128.338 94.6389 162.611 -322.402 144.784 56.14 -60.0349 126.604 PRESSAVG: 41085000 -30.8296 -62.86 22.3806 -62.86 13.2617 16.1783 22.3806 16.1783 16.603 GPRESSAVG: 41085000 -31.0277 -61.0715 22.4774 -66.4441 11.6661 15.3926 21.9562 17.0327 15.6164 TIMING: 41085000 CPU: 23250.3, 0.00968923/step Wall: 23250.3, 0.00968924/step, 23.9943 hours remaining, 3914.511719 MB of memory 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 1958.6373 10417.8764 6866.1207 95.5603 -81419.5274 666.1529 0.0000 0.0000 24378.8693 -37036.3105 309.8098 -61415.1798 -36859.8185 311.4329 1.6961 39.7438 350190.0314 -0.3216 -1.2484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41085000 WRITING VELOCITIES TO RESTART FILE AT STEP 41085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41085500 445.828 -182.856 -26.8813 -182.856 597.355 -258.487 -26.8813 -258.487 -215.28 GPRESSURE: 41085500 384.825 -91.0617 -91.0269 -357.378 585.385 -212.298 121.56 -163.175 -34.0329 PRESSAVG: 41085500 56.9391 -12.2155 -28.5737 -12.2155 -14.3417 -4.05024 -28.5737 -4.05024 -7.35804 GPRESSAVG: 41085500 56.731 -12.7789 -28.8052 -12.2009 -15.8845 -4.32237 -27.4228 -5.45765 -6.13763 TIMING: 41085500 CPU: 23255.1, 0.0096512/step Wall: 23255.1, 0.0096512/step, 23.8988 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41085500 1897.6829 10429.5269 6893.1919 97.6682 -81681.0959 707.7427 0.0000 0.0000 24495.9569 -37159.3263 311.2978 -61655.2832 -36983.3617 310.2418 275.9676 312.0591 349517.1700 11.7465 11.5696 LDB: ============= START OF LOAD BALANCING ============== 23259.2 LDB: ============== END OF LOAD BALANCING =============== 23259.2 LDB: =============== DONE WITH MIGRATION ================ 23259.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23259.6 LDB: Largest compute 408 load 0.043336 is 13.1% of average load 0.329554 LDB: Average compute 0.012463 is 3.8% of average load 0.329554 LDB: TIME 23259.6 LOAD: AVG 0.329554 MAX 0.35795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23259.6 LOAD: AVG 0.329554 MAX 0.35795 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23259.6 LOAD: AVG 0.329554 MAX 0.348674 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23259.6 LDB: =============== DONE WITH MIGRATION ================ 23259.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41086000 -22.2334 -193.951 -152.4 -193.951 -69.8071 87.8535 -152.4 87.8535 339.616 GPRESSURE: 41086000 -16.3666 -312.759 -145.471 -186.101 -98.0953 210.89 -110.494 89.061 392.099 PRESSAVG: 41086000 31.3467 -56.2579 65.0378 -56.2579 2.18245 -39.006 65.0378 -39.006 19.4904 GPRESSAVG: 41086000 30.5507 -54.9207 64.4403 -56.7949 2.49173 -38.6316 66.6526 -39.863 19.6669 TIMING: 41086000 CPU: 23260, 0.00967224/step Wall: 23260, 0.00967224/step, 23.9495 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41086000 1941.2178 10497.3339 6875.6447 80.8252 -81697.4574 679.1944 0.0000 0.0000 24449.7813 -37173.4601 310.7110 -61623.2415 -36996.6420 310.6604 82.5251 92.5457 349263.7034 17.6732 17.5698 PRESSURE: 41086500 -57.8554 67.5597 -292.615 67.5597 -300.208 -109.639 -292.615 -109.639 -374.185 GPRESSURE: 41086500 67.5884 108.92 -245.135 52.7334 -249.956 -117.901 -82.5756 -12.8425 -471.164 PRESSAVG: 41086500 25.621 2.71294 46.7225 2.71294 8.58177 -13.3625 46.7225 -13.3625 -1.65617 GPRESSAVG: 41086500 25.6637 4.5994 45.6814 1.87191 10.7158 -13.4421 46.8975 -13.1352 -1.11864 TIMING: 41086500 CPU: 23264.8, 0.00960524/step Wall: 23264.8, 0.00960524/step, 23.7823 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41086500 1885.7679 10376.5606 6862.1918 93.3415 -81531.0720 612.6513 0.0000 0.0000 24427.2390 -37273.3198 310.4245 -61700.5587 -37096.7017 309.9124 -244.0829 -217.8441 350031.0058 10.8489 11.7536 PRESSURE: 41087000 -282.076 107.141 203.131 107.141 -191.934 -194.322 203.131 -194.322 -67.0401 GPRESSURE: 41087000 -277.451 -126.852 108.791 167.22 -233.753 -150.937 162.226 -335.244 1.30047 PRESSAVG: 41087000 58.7143 -39.8092 47.8845 -39.8092 -40.2398 -8.6946 47.8845 -8.6946 12.4977 GPRESSAVG: 41087000 57.7178 -39.725 48.3663 -39.8053 -42.2108 -9.67549 48.3486 -8.82799 14.7542 TIMING: 41087000 CPU: 23269.6, 0.00967292/step Wall: 23269.6, 0.00967292/step, 23.9485 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41087000 1890.3374 10353.3595 6881.5663 89.6840 -81565.0103 671.8837 0.0000 0.0000 24432.0374 -37246.1420 310.4855 -61678.1794 -37070.2911 309.7718 -180.3502 -169.9678 350108.3314 10.3241 10.0870 LDB: ============= START OF LOAD BALANCING ============== 23274.7 LDB: ============== END OF LOAD BALANCING =============== 23274.7 LDB: =============== DONE WITH MIGRATION ================ 23274.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23275.1 LDB: Largest compute 2560 load 0.044143 is 13.3% of average load 0.331556 LDB: Average compute 0.012476 is 3.8% of average load 0.331556 LDB: TIME 23275.1 LOAD: AVG 0.331556 MAX 0.353853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23275.1 LOAD: AVG 0.331556 MAX 0.353853 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23275.1 LOAD: AVG 0.331556 MAX 0.350894 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23275.1 LDB: =============== DONE WITH MIGRATION ================ 23275.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41087500 340.742 -96.5022 32.8991 -96.5022 335.767 -132.848 32.8991 -132.848 -23.4229 GPRESSURE: 41087500 304.281 -213.922 -93.8283 -22.1382 363.931 -320.93 13.8342 -77.0128 103.61 PRESSAVG: 41087500 28.79 -8.95259 53.7793 -8.95259 -25.8511 -25.3105 53.7793 -25.3105 17.3441 GPRESSAVG: 41087500 30.6329 -8.467 53.1547 -8.23492 -24.8562 -24.7155 54.4239 -24.868 18.2586 TIMING: 41087500 CPU: 23274.5, 0.00974024/step Wall: 23274.5, 0.00974024/step, 24.1139 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41087500 1886.0519 10409.1072 6897.2121 80.9544 -81586.7188 624.7530 0.0000 0.0000 24538.8989 -37149.7413 311.8435 -61688.6402 -36973.4605 309.7815 217.6954 257.2739 349424.9373 6.7610 8.0118 PRESSURE: 41088000 437.638 -23.006 -115.31 -23.006 605.379 34.6617 -115.31 34.6617 -81.5595 GPRESSURE: 41088000 516.512 170.566 -46.9024 -123.598 456.128 0.155921 -136.126 117.619 15.6055 PRESSAVG: 41088000 16.5522 -24.2998 85.3222 -24.2998 7.68678 -34.4864 85.3222 -34.4864 -16.7436 GPRESSAVG: 41088000 16.6405 -23.8122 86.4281 -24.0915 7.76716 -36.06 86.5097 -35.0987 -15.7835 TIMING: 41088000 CPU: 23279.3, 0.00967481/step Wall: 23279.3, 0.00967481/step, 23.9505 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41088000 1897.4867 10488.4101 6914.1959 95.4771 -81373.6529 653.8616 0.0000 0.0000 24379.1877 -36945.0337 309.8139 -61324.2215 -36764.6305 309.8080 320.4856 329.4154 350495.9600 2.4985 2.8747 PRESSURE: 41088500 -389.295 -94.0901 398.426 -94.0901 -417.659 195.044 398.426 195.044 -130.84 GPRESSURE: 41088500 -369.87 89.6505 493.3 -176.534 -388.443 221.128 407.287 -77.2514 -62.3073 PRESSAVG: 41088500 21.049 -32.8961 77.7267 -32.8961 44.402 -18.7219 77.7267 -18.7219 -3.5437 GPRESSAVG: 41088500 23.1742 -32.4267 77.172 -31.4343 44.5419 -16.8372 78.4613 -19.0096 -5.3325 TIMING: 41088500 CPU: 23284.1, 0.00969946/step Wall: 23284.1, 0.00969946/step, 24.0102 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41088500 1934.8883 10406.7611 6881.5289 91.0818 -81520.4444 709.7721 0.0000 0.0000 24503.2904 -36993.1218 311.3910 -61496.4121 -36805.8454 311.7903 -312.5982 -273.5400 351184.2872 20.6358 20.7945 LDB: ============= START OF LOAD BALANCING ============== 23290.2 LDB: ============== END OF LOAD BALANCING =============== 23290.2 LDB: =============== DONE WITH MIGRATION ================ 23290.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23290.6 LDB: Largest compute 2465 load 0.043520 is 13.2% of average load 0.330899 LDB: Average compute 0.012503 is 3.8% of average load 0.330899 LDB: TIME 23290.6 LOAD: AVG 0.330899 MAX 0.356485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23290.6 LOAD: AVG 0.330899 MAX 0.356485 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23290.6 LOAD: AVG 0.330899 MAX 0.350534 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23290.6 LDB: =============== DONE WITH MIGRATION ================ 23290.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41089000 730.983 444.13 38.6669 444.13 -20.224 179.761 38.6669 179.761 -432.351 GPRESSURE: 41089000 642.96 322.867 -45.9432 319.116 -16.9478 141.667 -81.7352 237.601 -282.99 PRESSAVG: 41089000 4.19255 -19.6634 -5.37904 -19.6634 -56.9807 38.7276 -5.37904 38.7276 1.58811 GPRESSAVG: 41089000 3.67889 -21.6366 -3.47256 -19.0718 -56.4105 39.2072 -3.91632 37.9141 1.13325 TIMING: 41089000 CPU: 23289, 0.00970706/step Wall: 23289, 0.00970706/step, 24.0277 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41089000 1999.9796 10540.6436 6910.7762 95.4867 -81539.5048 571.0358 0.0000 0.0000 24358.4784 -37063.1044 309.5507 -61421.5829 -36884.2390 310.1255 92.8029 114.3409 349466.1169 -17.0667 -17.1994 PRESSURE: 41089500 316.159 -16.1055 248.069 -16.1055 311.878 -368.565 248.069 -368.565 -194.195 GPRESSURE: 41089500 412.285 -133.949 136.132 -31.3339 256.163 -556.905 116.114 -191.133 -173.921 PRESSAVG: 41089500 -22.148 25.9102 4.8263 25.9102 19.243 -85.6776 4.8263 -85.6776 22.1731 GPRESSAVG: 41089500 -22.1251 26.5917 4.54088 26.8861 18.0919 -86.3416 5.88349 -82.4261 22.9162 TIMING: 41089500 CPU: 23293.8, 0.00965913/step Wall: 23293.8, 0.00965913/step, 23.9077 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41089500 1904.5109 10384.7075 6884.3503 90.4150 -81255.7779 479.2710 0.0000 0.0000 24509.5360 -37002.9873 311.4704 -61512.5233 -36814.1759 309.9702 144.6140 164.8422 350633.3304 6.4227 6.2943 WRITING COORDINATES TO DCD FILE AT STEP 41090000 WRITING COORDINATES TO RESTART FILE AT STEP 41090000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41090000 -662.528 -279.087 -123.822 -279.087 -111.059 -160.935 -123.822 -160.935 336.321 GPRESSURE: 41090000 -504.736 -175.829 -263.09 -283.85 -41.4671 -353.796 -134.557 -93.0356 186.821 PRESSAVG: 41090000 46.9204 -41.899 -26.3037 -41.899 -33.4312 -33.0255 -26.3037 -33.0255 -0.955534 GPRESSAVG: 41090000 46.0724 -42.5041 -25.367 -42.9074 -32.9659 -31.2124 -27.3977 -35.3081 -2.00045 TIMING: 41090000 CPU: 23298.9, 0.0100831/step Wall: 23298.9, 0.0100831/step, 24.9557 hours remaining, 3914.511719 MB of memory 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 1918.9162 10467.4923 6901.5141 89.1919 -81355.5473 636.9370 0.0000 0.0000 24490.1518 -36851.3439 311.2240 -61341.4958 -36682.4943 311.5856 -145.7554 -119.7942 351104.7367 4.1779 3.7020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41090000 WRITING VELOCITIES TO RESTART FILE AT STEP 41090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41090500 -149.656 -134.989 64.0548 -134.989 -131.312 299.621 64.0548 299.621 349.389 GPRESSURE: 41090500 52.2399 -306.611 58.6564 -37.8605 -219.314 222.573 102.123 240.813 262.718 PRESSAVG: 41090500 30.6641 -3.25158 17.9971 -3.25158 -26.6316 -14.1138 17.9971 -14.1138 4.46762 GPRESSAVG: 41090500 30.3306 -3.87776 18.8091 -2.4811 -26.0615 -14.4205 19.5169 -11.9891 4.5869 TIMING: 41090500 CPU: 23303.7, 0.00962853/step Wall: 23303.7, 0.00962853/step, 23.8293 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41090500 1903.0442 10319.8039 6874.0159 88.0106 -81335.8009 578.1982 0.0000 0.0000 24621.1966 -36951.5313 312.8894 -61572.7279 -36775.4972 311.6659 22.8067 31.8812 350953.2678 2.8334 2.9520 LDB: ============= START OF LOAD BALANCING ============== 23305.9 LDB: ============== END OF LOAD BALANCING =============== 23305.9 LDB: =============== DONE WITH MIGRATION ================ 23305.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23306.3 LDB: Largest compute 2465 load 0.043166 is 13.1% of average load 0.329839 LDB: Average compute 0.012442 is 3.8% of average load 0.329839 LDB: TIME 23306.3 LOAD: AVG 0.329839 MAX 0.359513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23306.3 LOAD: AVG 0.329839 MAX 0.359513 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23306.3 LOAD: AVG 0.329839 MAX 0.349371 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23306.3 LDB: =============== DONE WITH MIGRATION ================ 23306.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41091000 115.557 342.932 -41.4275 342.932 291.599 78.6039 -41.4275 78.6039 97.9494 GPRESSURE: 41091000 192.493 228.338 -148.754 237.745 230.051 209.115 -97.0747 138.415 121.081 PRESSAVG: 41091000 50.923 -81.963 14.8563 -81.963 -48.9736 -43.7889 14.8563 -43.7889 31.1209 GPRESSAVG: 41091000 49.9769 -83.0551 14.2991 -83.6012 -50.2293 -43.8398 14.8146 -44.3901 31.0475 TIMING: 41091000 CPU: 23308.5, 0.00964576/step Wall: 23308.5, 0.00964576/step, 23.8706 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41091000 1854.8623 10395.6720 6928.1932 94.8533 -81306.3595 515.7866 0.0000 0.0000 24408.6172 -37108.3748 310.1879 -61516.9921 -36929.0446 310.7760 168.3684 181.2084 349621.3431 11.0234 10.2650 PRESSURE: 41091500 132.852 133.4 -218.974 133.4 174.83 -230.745 -218.974 -230.745 -70.3775 GPRESSURE: 41091500 151.353 105.296 -107.996 116.253 125.346 -217.83 -262.671 -68.7553 -6.00612 PRESSAVG: 41091500 72.2604 -27.9082 -53.2554 -27.9082 -34.5052 6.29683 -53.2554 6.29683 -3.1443 GPRESSAVG: 41091500 72.8305 -31.75 -53.4545 -28.1572 -34.3496 7.55041 -51.0419 4.40462 -3.73449 TIMING: 41091500 CPU: 23313.3, 0.00963963/step Wall: 23313.3, 0.00963963/step, 23.8541 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41091500 1904.3822 10405.7760 6882.3279 116.1729 -81350.9577 692.9184 0.0000 0.0000 24278.0929 -37071.2873 308.5292 -61349.3803 -36899.5466 310.6444 79.1017 90.2309 349204.5266 11.5370 11.5821 PRESSURE: 41092000 -494.073 -82.2662 -37.6985 -82.2662 -92.7144 27.8816 -37.6985 27.8816 168.146 GPRESSURE: 41092000 -389.942 -224.669 -113.659 -82.5399 -231.172 206.502 -92.0094 42.5724 269.727 PRESSAVG: 41092000 -63.3168 -118.795 11.8487 -118.795 15.8407 8.42691 11.8487 8.42691 -17.1513 GPRESSAVG: 41092000 -64.9942 -117.614 12.2767 -120.015 16.6077 10.616 11.5346 7.74708 -16.6525 TIMING: 41092000 CPU: 23318.1, 0.00962146/step Wall: 23318.1, 0.00962146/step, 23.8078 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41092000 1895.7096 10306.6194 6933.4730 98.6300 -81519.4831 680.0862 0.0000 0.0000 24343.8228 -37261.1422 309.3645 -61604.9650 -37080.5854 309.4199 -139.5471 -117.1289 350633.9410 -21.5425 -21.6796 LDB: ============= START OF LOAD BALANCING ============== 23321.3 LDB: ============== END OF LOAD BALANCING =============== 23321.3 LDB: =============== DONE WITH MIGRATION ================ 23321.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23321.7 LDB: Largest compute 2578 load 0.044601 is 13.5% of average load 0.330107 LDB: Average compute 0.012437 is 3.8% of average load 0.330107 LDB: TIME 23321.7 LOAD: AVG 0.330107 MAX 0.355037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23321.7 LOAD: AVG 0.330107 MAX 0.355037 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23321.7 LOAD: AVG 0.330107 MAX 0.349184 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23321.7 LDB: =============== DONE WITH MIGRATION ================ 23321.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41092500 273.704 19.4057 -106.777 19.4057 -86.4977 -61.8559 -106.777 -61.8559 -159.306 GPRESSURE: 41092500 283.308 -54.0915 -132.642 -9.67621 -42.2137 -58.0917 -217.391 -125.876 -151.284 PRESSAVG: 41092500 15.2058 9.73607 -4.83738 9.73607 2.91335 -0.495919 -4.83738 -0.495919 -6.21815 GPRESSAVG: 41092500 13.6197 10.6679 -4.80634 8.90215 2.94662 -1.6041 -3.98252 0.0791804 -5.09071 TIMING: 41092500 CPU: 23322.9, 0.00961462/step Wall: 23322.9, 0.00961462/step, 23.7895 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41092500 1932.0253 10370.2202 6941.3782 82.8833 -81521.6406 801.3869 0.0000 0.0000 24229.6526 -37164.0942 307.9136 -61393.7467 -36983.0808 310.0861 9.3001 29.9367 352400.7367 3.9670 3.8252 PRESSURE: 41093000 -426.113 -264.503 268.533 -264.503 -146.682 107.423 268.533 107.423 -216.341 GPRESSURE: 41093000 -484.305 -287.759 305.809 -101.858 -78.2863 292.955 -22.4591 154.359 -150.845 PRESSAVG: 41093000 -16.8356 -35.1603 26.8925 -35.1603 11.8878 24.329 26.8925 24.329 -8.13441 GPRESSAVG: 41093000 -15.3034 -35.278 28.7132 -34.4886 10.4498 26.4633 27.5011 22.8049 -8.31393 TIMING: 41093000 CPU: 23327.8, 0.00966076/step Wall: 23327.8, 0.00966075/step, 23.9023 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41093000 1940.0456 10478.7756 6889.0008 82.7345 -81540.5950 651.6193 0.0000 0.0000 24614.1824 -36884.2369 312.8002 -61498.4193 -36713.3760 311.0223 -263.0456 -237.8120 351022.3903 -4.3607 -4.3892 PRESSURE: 41093500 281.447 46.9809 144.489 46.9809 -178.24 14.5409 144.489 14.5409 333.64 GPRESSURE: 41093500 332.734 108.126 206.356 -39.4514 -65.5189 64.4398 59.7157 -109.496 222.455 PRESSAVG: 41093500 -10.8255 -24.081 71.408 -24.081 15.9516 -23.9202 71.408 -23.9202 29.7423 GPRESSAVG: 41093500 -9.71878 -23.5478 70.7128 -24.8179 16.1654 -24.2593 72.0143 -22.7162 29.0102 TIMING: 41093500 CPU: 23332.6, 0.00970605/step Wall: 23332.6, 0.00970605/step, 24.013 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41093500 1867.5552 10532.8235 6915.5093 103.5780 -81710.0524 865.3585 0.0000 0.0000 24677.9160 -36747.3119 313.6102 -61425.2279 -36570.3332 311.7307 145.6157 163.2234 351028.2927 11.6228 11.8189 LDB: ============= START OF LOAD BALANCING ============== 23336.7 LDB: ============== END OF LOAD BALANCING =============== 23336.7 LDB: =============== DONE WITH MIGRATION ================ 23336.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23337.1 LDB: Largest compute 2559 load 0.042780 is 13.0% of average load 0.328088 LDB: Average compute 0.012406 is 3.8% of average load 0.328088 LDB: TIME 23337.1 LOAD: AVG 0.328088 MAX 0.348312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23337.1 LOAD: AVG 0.328088 MAX 0.348312 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23337.1 LOAD: AVG 0.328088 MAX 0.346486 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23337.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23337.1 PRESSURE: 41094000 29.8397 654.374 278.722 654.374 -183.087 -418.434 278.722 -418.434 -79.9074 GPRESSURE: 41094000 42.1259 576.881 271.125 526.319 -159.809 -499.738 361.865 -414.056 1.62723 PRESSAVG: 41094000 22.7754 8.35824 40.396 8.35824 -20.0311 -33.1248 40.396 -33.1248 16.6703 GPRESSAVG: 41094000 22.6847 7.9681 41.7849 7.35693 -18.5204 -34.3832 38.8306 -33.2152 15.45 TIMING: 41094000 CPU: 23337.4, 0.00961424/step Wall: 23337.4, 0.00961424/step, 23.7846 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41094000 1918.9091 10547.2955 6826.4326 82.3613 -81420.2130 669.1504 0.0000 0.0000 24499.1485 -36876.9156 311.3384 -61376.0641 -36701.7618 310.5559 -77.7181 -38.6852 351134.7306 6.4715 6.5381 PRESSURE: 41094500 -444.327 60.7038 -63.6963 60.7038 -14.8933 -183.261 -63.6963 -183.261 -90.3585 GPRESSURE: 41094500 -373.723 176.215 -24.7473 54.7337 -103.236 -220.014 -107.707 -25.3281 -32.8803 PRESSAVG: 41094500 -9.50878 -40.613 14.9464 -40.613 0.452801 28.6309 14.9464 28.6309 13.2884 GPRESSAVG: 41094500 -10.472 -39.8078 15.8401 -39.4258 -1.65382 26.5924 14.4778 30.5044 15.5337 TIMING: 41094500 CPU: 23342.2, 0.0095808/step Wall: 23342.2, 0.0095808/step, 23.7005 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41094500 1906.4130 10484.7919 6847.6928 95.1469 -81884.2341 905.1079 0.0000 0.0000 24417.4962 -37227.5854 310.3007 -61645.0816 -37054.1729 310.8695 -183.1929 -169.9463 350361.1634 1.4108 1.1359 PRESSURE: 41095000 -342.225 -83.9406 31.5901 -83.9406 -88.008 106.595 31.5901 106.595 -534.94 GPRESSURE: 41095000 -222.721 -78.9692 -60.268 28.7945 -103.004 -22.3982 -61.2758 205.667 -628.323 PRESSAVG: 41095000 9.08572 41.5636 35.4055 41.5636 -1.50779 -20.8389 35.4055 -20.8389 -6.54467 GPRESSAVG: 41095000 8.89143 40.7988 32.5252 41.7311 -2.68905 -19.6872 36.5387 -22.9795 -6.79099 TIMING: 41095000 CPU: 23347.1, 0.00967442/step Wall: 23347.1, 0.00967442/step, 23.9307 hours remaining, 3914.511719 MB of memory 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 1986.6164 10402.1084 6826.8296 81.6336 -81480.1311 612.6102 0.0000 0.0000 24525.1382 -37045.1947 311.6686 -61570.3329 -36861.8263 310.0041 -321.7245 -318.0160 350163.4305 0.3444 -0.1962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41095000 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 LDB: ============= START OF LOAD BALANCING ============== 23352.2 LDB: ============== END OF LOAD BALANCING =============== 23352.2 LDB: =============== DONE WITH MIGRATION ================ 23352.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23352.6 LDB: Largest compute 2578 load 0.044113 is 13.4% of average load 0.329996 LDB: Average compute 0.012450 is 3.8% of average load 0.329996 LDB: TIME 23352.6 LOAD: AVG 0.329996 MAX 0.353615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23352.6 LOAD: AVG 0.329996 MAX 0.353615 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23352.6 LOAD: AVG 0.329996 MAX 0.348422 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23352.6 LDB: =============== DONE WITH MIGRATION ================ 23352.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41095500 -668.642 -30.1976 11.4033 -30.1976 153.394 -154.803 11.4033 -154.803 620.721 GPRESSURE: 41095500 -564.829 -28.2751 -0.00979385 -2.16769 63.8233 -163.563 -138.629 -52.3424 659.876 PRESSAVG: 41095500 39.876 18.3415 -31.1955 18.3415 -40.279 -33.2233 -31.1955 -33.2233 16.6401 GPRESSAVG: 41095500 39.5502 18.8855 -29.1928 17.3927 -38.4114 -33.7071 -32.6473 -33.6346 17.0285 TIMING: 41095500 CPU: 23352, 0.00977179/step Wall: 23352, 0.00977179/step, 24.1703 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41095500 1917.1765 10419.3543 6851.6746 89.1044 -81534.4289 670.6372 0.0000 0.0000 24397.2128 -37189.2691 310.0430 -61586.4818 -37010.3383 310.3528 35.1573 52.9570 350045.5897 5.4124 6.0558 PRESSURE: 41096000 88.0587 -251.174 58.6084 -251.174 -95.1796 -74.2299 58.6084 -74.2299 -278.69 GPRESSURE: 41096000 27.3296 -394.334 288.73 -306.368 67.4847 -139.469 -23.0402 21.7683 -327.263 PRESSAVG: 41096000 37.119 -35.3159 15.7307 -35.3159 -0.408303 -12.8703 15.7307 -12.8703 -18.6277 GPRESSAVG: 41096000 36.626 -34.4655 13.7754 -34.6499 -0.016737 -12.9527 17.2547 -14.4848 -18.4598 TIMING: 41096000 CPU: 23356.8, 0.00965787/step Wall: 23356.8, 0.00965787/step, 23.8871 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41096000 1851.4413 10443.7282 6874.4235 91.6856 -81328.9196 420.9742 0.0000 0.0000 24344.1284 -37302.5384 309.3684 -61646.6668 -37127.4323 310.7260 -95.2704 -77.4829 351354.6651 6.0277 6.0498 PRESSURE: 41096500 166.373 -108.881 -124.351 -108.881 159.346 -27.2623 -124.351 -27.2623 270.05 GPRESSURE: 41096500 36.4938 13.1076 -194.143 -157.922 181.168 -276.729 -11.7296 11.299 428.104 PRESSAVG: 41096500 67.3105 2.8423 -24.0305 2.8423 -94.7625 8.97895 -24.0305 8.97895 -26.5186 GPRESSAVG: 41096500 67.511 2.59129 -25.8446 2.17696 -94.7504 7.9118 -22.3062 8.37959 -27.5107 TIMING: 41096500 CPU: 23361.7, 0.0097351/step Wall: 23361.7, 0.0097351/step, 24.0768 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41096500 1855.3316 10349.9714 6895.3631 87.7759 -81566.0337 738.0434 0.0000 0.0000 24247.6465 -37391.9020 308.1422 -61639.5485 -37225.6275 308.8614 198.5898 215.2553 350832.1967 -17.9902 -18.2500 LDB: ============= START OF LOAD BALANCING ============== 23367.7 LDB: ============== END OF LOAD BALANCING =============== 23367.7 LDB: =============== DONE WITH MIGRATION ================ 23367.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23368.1 LDB: Largest compute 254 load 0.043856 is 13.3% of average load 0.330702 LDB: Average compute 0.012490 is 3.8% of average load 0.330702 LDB: TIME 23368.1 LOAD: AVG 0.330702 MAX 0.354675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23368.1 LOAD: AVG 0.330702 MAX 0.354675 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23368.1 LOAD: AVG 0.330702 MAX 0.349953 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23368.1 LDB: =============== DONE WITH MIGRATION ================ 23368.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41097000 -827.237 158.464 91.3073 158.464 -396.924 68.432 91.3073 68.432 -303.299 GPRESSURE: 41097000 -839.397 193.639 91.9081 67.4775 -316.599 175.154 46.7667 -125.408 -358.885 PRESSAVG: 41097000 17.9381 -6.4293 -16.5476 -6.4293 -3.28802 8.17809 -16.5476 8.17809 -43.764 GPRESSAVG: 41097000 19.79 -8.06744 -16.3866 -5.60191 -1.8816 10.1705 -19.2817 10.3165 -43.3328 TIMING: 41097000 CPU: 23366.5, 0.00967745/step Wall: 23366.5, 0.00967745/step, 23.9329 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41097000 1945.8659 10526.4442 6900.3418 93.9635 -81589.4122 564.8041 0.0000 0.0000 24382.3215 -37175.6713 309.8537 -61557.9928 -36997.8538 308.7707 -509.1535 -504.9605 349672.1833 -9.7047 -8.4748 PRESSURE: 41097500 -331.135 -1.88051 255.377 -1.88051 195.963 100.484 255.377 100.484 -125.551 GPRESSURE: 41097500 -289.861 22.6908 332.021 93.5817 206.289 83.9551 224.662 249.612 -133.013 PRESSAVG: 41097500 -2.08936 -0.675883 33.5536 -0.675883 -4.85574 34.4199 33.5536 34.4199 5.07754 GPRESSAVG: 41097500 -1.99777 -0.357497 32.246 0.505495 -3.89614 33.8744 32.1407 35.7027 4.1665 TIMING: 41097500 CPU: 23371.4, 0.00975238/step Wall: 23371.4, 0.00975238/step, 24.1168 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41097500 1933.5255 10517.3822 6867.4954 92.2995 -81858.3231 757.5649 0.0000 0.0000 24409.5446 -37280.5109 310.1997 -61690.0555 -37097.9503 309.2025 -86.9077 -72.1951 350605.8537 -0.6225 -0.5758 PRESSURE: 41098000 60.9681 -3.04841 230.204 -3.04841 -494.897 -134.054 230.204 -134.054 -182.825 GPRESSURE: 41098000 180.803 -81.519 225.18 -75.1396 -475.966 -105.883 140.799 -76.2179 -297.231 PRESSAVG: 41098000 9.14906 19.5564 19.1519 19.5564 -21.4495 26.6257 19.1519 26.6257 1.76099 GPRESSAVG: 41098000 10.6119 19.1972 19.6204 19.5091 -19.9525 29.2096 18.896 24.5647 2.08672 TIMING: 41098000 CPU: 23376.2, 0.00970823/step Wall: 23376.2, 0.00970823/step, 24.0063 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41098000 1895.2077 10383.8049 6896.8832 82.1374 -81185.6878 461.4192 0.0000 0.0000 24458.6586 -37007.5768 310.8238 -61466.2354 -36825.0576 309.9806 -205.5847 -197.4650 351236.3144 -3.5131 -2.4180 PRESSURE: 41098500 102.532 -98.4896 -1.19767 -98.4896 -38.3838 139.889 -1.19767 139.889 244.521 GPRESSURE: 41098500 168.171 177.649 -49.031 1.89099 -5.86436 183.057 108.894 80.1348 200.603 PRESSAVG: 41098500 -27.5031 -47.4165 51.8368 -47.4165 28.9341 54.8205 51.8368 54.8205 37.1877 GPRESSAVG: 41098500 -26.9232 -45.1539 48.923 -47.5147 29.5554 54.5049 52.4891 56.2106 37.5369 TIMING: 41098500 CPU: 23381.1, 0.00976326/step Wall: 23381.1, 0.00976326/step, 24.141 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41098500 1863.6466 10661.9313 6925.3873 102.2734 -81414.3724 617.1262 0.0000 0.0000 24269.7806 -36974.2270 308.4235 -61244.0076 -36802.1511 310.6281 102.8895 120.9697 350287.5319 12.8729 13.3897 LDB: ============= START OF LOAD BALANCING ============== 23383.3 LDB: ============== END OF LOAD BALANCING =============== 23383.3 LDB: =============== DONE WITH MIGRATION ================ 23383.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23383.7 LDB: Largest compute 2560 load 0.041803 is 12.6% of average load 0.330635 LDB: Average compute 0.012473 is 3.8% of average load 0.330635 LDB: TIME 23383.7 LOAD: AVG 0.330635 MAX 0.350925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23383.7 LOAD: AVG 0.330635 MAX 0.350925 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23383.7 LOAD: AVG 0.330635 MAX 0.350274 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23383.7 LDB: =============== DONE WITH MIGRATION ================ 23383.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41099000 370.183 -312.419 -87.3168 -312.419 -110.603 -325.968 -87.3168 -325.968 -92.976 GPRESSURE: 41099000 294.865 -174.206 67.8258 -329.035 -31.6884 -309.172 -3.68742 -199.978 -54.3735 PRESSAVG: 41099000 25.1717 -20.6238 -40.2511 -20.6238 -37.6918 9.81795 -40.2511 9.81795 18.134 GPRESSAVG: 41099000 25.869 -22.8713 -40.7553 -19.3759 -39.4645 11.0792 -39.9313 9.17823 15.9597 TIMING: 41099000 CPU: 23386, 0.00973931/step Wall: 23386, 0.00973931/step, 24.0804 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41099000 1901.3810 10597.9151 6880.5638 103.4068 -81576.1425 755.9649 0.0000 0.0000 24492.2011 -36844.7098 311.2501 -61336.9109 -36664.7548 310.7758 55.5347 69.6009 350272.8762 1.8713 0.7881 PRESSURE: 41099500 -544.637 214.331 114.934 214.331 140.796 251.038 114.934 251.038 152.947 GPRESSURE: 41099500 -545.631 329.927 64.9186 11.8809 180.155 131.695 108.368 306.028 193.527 PRESSAVG: 41099500 -8.29101 50.5814 24.049 50.5814 -4.24008 -15.956 24.049 -15.956 -14.3942 GPRESSAVG: 41099500 -8.31765 51.2265 23.2493 49.6639 -2.88135 -14.8832 22.2454 -14.6861 -13.4591 TIMING: 41099500 CPU: 23390.8, 0.00969298/step Wall: 23390.8, 0.00969298/step, 23.9645 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41099500 1933.4315 10379.7157 6904.1071 84.8946 -81410.5873 660.1433 0.0000 0.0000 24500.3521 -36947.9430 311.3537 -61448.2951 -36762.7345 311.0733 -83.6316 -57.3165 349310.9132 -8.9751 -8.2194 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 149.134 129.236 100.924 129.236 -35.3141 -56.1521 100.924 -56.1521 825.507 GPRESSURE: 41100000 237.55 214.996 25.08 106.657 37.0084 -129.815 94.9238 -157.614 793.116 PRESSAVG: 41100000 43.2985 22.2807 34.2201 22.2807 -14.1433 38.1851 34.2201 38.1851 -16.6511 GPRESSAVG: 41100000 43.3462 21.2991 34.2439 21.7015 -14.6674 37.2649 33.5512 38.0499 -17.1844 TIMING: 41100000 CPU: 23395.7, 0.00981305/step Wall: 23395.7, 0.00981305/step, 24.2601 hours remaining, 3914.511719 MB of memory 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 1875.2521 10539.7463 6889.6747 99.8445 -81515.9031 729.9689 0.0000 0.0000 24384.8865 -36996.5301 309.8863 -61381.4166 -36820.7837 310.4982 313.1089 355.8914 350650.2760 4.1681 3.8314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41100000 LDB: ============= START OF LOAD BALANCING ============== 23398.9 LDB: ============== END OF LOAD BALANCING =============== 23398.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23398.9 LDB: ============= START OF LOAD BALANCING ============== 23399.3 LDB: Largest compute 2559 load 0.040918 is 12.4% of average load 0.329358 LDB: Average compute 0.012468 is 3.8% of average load 0.329358 LDB: TIME 23399.3 LOAD: AVG 0.329358 MAX 0.356256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23399.3 LOAD: AVG 0.329358 MAX 0.356256 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23399.3 LOAD: AVG 0.329358 MAX 0.348927 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23399.3 LDB: =============== DONE WITH MIGRATION ================ 23399.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41100500 -915.229 -229.767 -36.9351 -229.767 105.982 223.72 -36.9351 223.72 -753.151 GPRESSURE: 41100500 -960.75 -171.771 17.6779 -231.1 130.168 237.418 94.3458 62.3155 -661.111 PRESSAVG: 41100500 85.572 -22.6632 -9.99772 -22.6632 -16.9129 62.8789 -9.99772 62.8789 22.4633 GPRESSAVG: 41100500 84.2528 -22.0829 -8.45509 -22.3517 -17.2118 63.4436 -8.64645 62.7492 21.6177 TIMING: 41100500 CPU: 23400.6, 0.00976219/step Wall: 23400.6, 0.00976219/step, 24.1329 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41100500 1939.0936 10535.3613 6852.0335 92.8482 -81465.4232 466.5095 0.0000 0.0000 24568.8645 -37010.7126 312.2243 -61579.5771 -36822.3670 310.0773 -520.7993 -497.2310 352138.3223 30.3741 29.5529 PRESSURE: 41101000 -307.072 206.039 120.794 206.039 -171.731 -81.493 120.794 -81.493 207.281 GPRESSURE: 41101000 -272.009 62.4492 265.14 185.172 -176.731 -172.611 215.796 32.8217 322.715 PRESSAVG: 41101000 25.1719 -15.8421 0.250153 -15.8421 46.1767 15.5942 0.250153 15.5942 8.6993 GPRESSAVG: 41101000 25.0961 -15.0421 0.0986995 -16.6541 46.1183 15.3312 -1.00828 15.8165 8.48415 TIMING: 41101000 CPU: 23405.5, 0.00970838/step Wall: 23405.5, 0.00970838/step, 23.9986 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41101000 1926.0367 10539.6234 6901.6580 85.1432 -81508.2178 665.4460 0.0000 0.0000 24310.5383 -37079.7722 308.9415 -61390.3105 -36913.6934 310.6062 -90.5075 -42.0083 351097.9303 26.6826 26.5662 PRESSURE: 41101500 -525.15 -7.71827 118.433 -7.71827 237.292 149.281 118.433 149.281 -516.126 GPRESSURE: 41101500 -464.944 173.834 8.04861 -135.532 30.7873 205.178 66.1071 262.394 -269.436 PRESSAVG: 41101500 63.2131 0.594436 41.4059 0.594436 -57.0316 33.5702 41.4059 33.5702 -31.5436 GPRESSAVG: 41101500 62.2118 -0.925864 39.9512 -1.17529 -58.8227 33.3059 40.413 32.0146 -30.2437 TIMING: 41101500 CPU: 23410.3, 0.00972256/step Wall: 23410.3, 0.00972256/step, 24.0323 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41101500 1921.9574 10618.5609 6946.4054 86.9796 -81165.9659 408.9455 0.0000 0.0000 24381.5250 -36801.5920 309.8436 -61183.1170 -36629.6457 310.8252 -267.9950 -234.5309 351747.4655 -8.4540 -8.9515 LDB: ============= START OF LOAD BALANCING ============== 23414.4 LDB: ============== END OF LOAD BALANCING =============== 23414.4 LDB: =============== DONE WITH MIGRATION ================ 23414.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23414.8 LDB: Largest compute 232 load 0.042579 is 12.9% of average load 0.330140 LDB: Average compute 0.012431 is 3.8% of average load 0.330140 LDB: TIME 23414.8 LOAD: AVG 0.33014 MAX 0.362416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23414.8 LOAD: AVG 0.33014 MAX 0.362416 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23414.9 LOAD: AVG 0.33014 MAX 0.349352 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23414.9 LDB: =============== DONE WITH MIGRATION ================ 23414.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41102000 676.944 279.46 14.5885 279.46 158.176 -108.664 14.5885 -108.664 212.536 GPRESSURE: 41102000 747.797 230.863 -136.06 238.58 143.835 -105.323 238.416 -166.173 235.298 PRESSAVG: 41102000 62.2109 -63.7732 62.6716 -63.7732 -70.3932 50.1948 62.6716 50.1948 -11.2613 GPRESSAVG: 41102000 62.8271 -63.1683 63.6984 -64.3628 -71.0099 50.3715 65.4022 49.9739 -13.158 TIMING: 41102000 CPU: 23415.2, 0.00975966/step Wall: 23415.2, 0.00975966/step, 24.1226 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41102000 1911.6126 10562.2700 6932.6369 91.3411 -81493.3681 702.5742 0.0000 0.0000 24396.3640 -36896.5691 310.0322 -61292.9331 -36729.5792 312.2743 349.2184 375.6432 349994.5001 -6.4812 -7.1136 PRESSURE: 41102500 25.8899 142.152 -165.043 142.152 167.686 336.964 -165.043 336.964 -290.297 GPRESSURE: 41102500 82.4179 224.59 -152.108 66.1344 204.527 230.113 -110.995 306.071 -304.735 PRESSAVG: 41102500 -25.9434 -61.0436 8.71979 -61.0436 31.828 38.2073 8.71979 38.2073 5.57882 GPRESSAVG: 41102500 -26.3443 -60.402 8.80891 -60.0615 32.8528 40.9464 6.56358 37.6224 5.98584 TIMING: 41102500 CPU: 23420, 0.00962261/step Wall: 23420, 0.00962261/step, 23.7825 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41102500 1971.7568 10458.6664 6872.1531 77.7499 -81428.9010 725.4041 0.0000 0.0000 24496.9798 -36826.1909 311.3108 -61323.1707 -36640.5996 310.6904 -32.2403 -5.9299 350149.4499 3.8211 4.1648 PRESSURE: 41103000 -30.01 -9.53736 -358.802 -9.53736 105.887 129.43 -358.802 129.43 -368.887 GPRESSURE: 41103000 -139.2 57.084 -369.638 -193.101 173.039 112.379 -36.7782 35.2766 -262.105 PRESSAVG: 41103000 -13.7673 -5.78223 -22.0338 -5.78223 41.7496 59.0338 -22.0338 59.0338 -15.6196 GPRESSAVG: 41103000 -14.0039 -6.98471 -21.1219 -5.20792 43.2817 58.118 -22.3941 58.8335 -16.6527 TIMING: 41103000 CPU: 23424.8, 0.00965602/step Wall: 23424.8, 0.00965602/step, 23.8638 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41103000 1913.8653 10515.8695 6953.7527 91.6336 -81119.1288 419.5586 0.0000 0.0000 24417.1480 -36807.3011 310.2963 -61224.4490 -36633.8570 311.8941 -97.6701 -76.0886 350276.1389 4.1209 4.2084 LDB: ============= START OF LOAD BALANCING ============== 23430 LDB: ============== END OF LOAD BALANCING =============== 23430 LDB: =============== DONE WITH MIGRATION ================ 23430 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23430.4 LDB: Largest compute 2465 load 0.042025 is 12.7% of average load 0.330954 LDB: Average compute 0.012422 is 3.8% of average load 0.330954 LDB: TIME 23430.4 LOAD: AVG 0.330954 MAX 0.355798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23430.4 LOAD: AVG 0.330954 MAX 0.355798 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23430.4 LOAD: AVG 0.330954 MAX 0.350635 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23430.4 LDB: =============== DONE WITH MIGRATION ================ 23430.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41103500 95.6522 -279.94 262.879 -279.94 90.5777 -77.6895 262.879 -77.6895 -53.9798 GPRESSURE: 41103500 -14.5264 -312.201 288.46 -144.198 166.735 15.9361 285.442 -141.691 -20.0324 PRESSAVG: 41103500 -9.45326 16.1201 34.3127 16.1201 20.1256 14.5049 34.3127 14.5049 23.601 GPRESSAVG: 41103500 -10.1269 16.281 33.6403 15.0917 19.3958 13.3162 34.761 12.6617 25.6453 TIMING: 41103500 CPU: 23429.7, 0.00977279/step Wall: 23429.7, 0.00977279/step, 24.151 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41103500 1842.1058 10604.5866 6901.7230 80.7087 -81123.7283 508.9048 0.0000 0.0000 24310.4443 -36875.2551 308.9403 -61185.6995 -36698.4674 310.9405 44.0833 44.0588 351351.8485 11.4245 11.6381 PRESSURE: 41104000 162.888 -47.7916 131.412 -47.7916 423.12 -140.804 131.412 -140.804 560.022 GPRESSURE: 41104000 112.867 -128.096 57.2781 -171.774 454.373 -174.751 172.066 -113.343 635.754 PRESSAVG: 41104000 -65.9629 29.249 1.05143 29.249 13.3126 42.2845 1.05143 42.2845 4.52778 GPRESSAVG: 41104000 -65.6545 27.9048 0.159231 30.0347 14.6175 42.1826 1.74238 42.0435 4.27216 TIMING: 41104000 CPU: 23434.6, 0.00967993/step Wall: 23434.6, 0.00967993/step, 23.9202 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41104000 1879.7248 10374.9997 6856.6695 79.7701 -81646.5317 815.9786 0.0000 0.0000 24284.6140 -37354.7751 308.6120 -61639.3890 -37191.7949 308.6535 382.0103 400.9977 350319.8271 -16.0408 -15.5883 PRESSURE: 41104500 -434.131 -20.7197 -332.818 -20.7197 269.802 31.3394 -332.818 31.3394 -229.959 GPRESSURE: 41104500 -369.272 -8.60844 -381.605 103.128 126.239 96.4669 -150.488 42.7264 -113.962 PRESSAVG: 41104500 -66.143 45.8243 38.7208 45.8243 99.9976 72.7826 38.7208 72.7826 16.9392 GPRESSAVG: 41104500 -64.0935 45.7277 38.9852 46.4455 98.5142 72.5127 39.2632 72.6852 17.3119 TIMING: 41104500 CPU: 23439.4, 0.00965284/step Wall: 23439.4, 0.00965284/step, 23.8519 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41104500 1891.4345 10370.8833 6919.5820 75.6936 -81425.7915 467.0629 0.0000 0.0000 24428.4677 -37272.6674 310.4401 -61701.1351 -37087.5595 308.8024 -131.4296 -118.9984 352179.9522 16.9313 17.2442 LDB: ============= START OF LOAD BALANCING ============== 23445.4 LDB: ============== END OF LOAD BALANCING =============== 23445.4 LDB: =============== DONE WITH MIGRATION ================ 23445.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23445.8 LDB: Largest compute 2653 load 0.041324 is 12.5% of average load 0.331732 LDB: Average compute 0.012461 is 3.8% of average load 0.331732 LDB: TIME 23445.8 LOAD: AVG 0.331732 MAX 0.356822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23445.8 LOAD: AVG 0.331732 MAX 0.356822 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23445.8 LOAD: AVG 0.331732 MAX 0.350813 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23445.8 LDB: =============== DONE WITH MIGRATION ================ 23445.8 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 PRESSURE: 41105000 -290.542 -318.614 159.798 -318.614 443.224 19.6764 159.798 19.6764 -377.089 GPRESSURE: 41105000 -384.605 -358.217 179.396 -472.252 581.905 58.6998 80.3767 -0.655105 -286.511 PRESSAVG: 41105000 -55.5281 -43.9675 9.29888 -43.9675 85.9888 56.0919 9.29888 56.0919 13.0544 GPRESSAVG: 41105000 -54.9649 -45.1146 8.79364 -42.0818 86.6431 56.7033 9.89005 56.8482 14.7954 TIMING: 41105000 CPU: 23444.2, 0.00966925/step Wall: 23444.2, 0.00966925/step, 23.8911 hours remaining, 3914.511719 MB of memory 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 1906.6500 10420.6548 6860.8956 81.9432 -81545.2862 707.8648 0.0000 0.0000 24382.8688 -37184.4089 309.8607 -61567.2778 -37010.1943 309.1511 -74.8022 -29.7372 350655.4836 14.5050 15.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41105000 WRITING VELOCITIES TO RESTART FILE AT STEP 41105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41105500 -410.349 140.776 139.883 140.776 -354.05 61.1286 139.883 61.1286 -454.638 GPRESSURE: 41105500 -424.016 208.416 74.8119 4.34752 -368.042 -158.061 118.444 -31.2103 -370.445 PRESSAVG: 41105500 -10.4107 -7.12111 -39.5448 -7.12111 50.9016 41.2095 -39.5448 41.2095 24.0035 GPRESSAVG: 41105500 -10.5594 -6.73262 -40.9479 -6.96472 51.4644 42.1183 -39.1843 40.7975 24.3126 TIMING: 41105500 CPU: 23449.1, 0.00965358/step Wall: 23449.1, 0.00965358/step, 23.8511 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41105500 1875.6209 10461.2492 6931.6178 90.5709 -81260.2609 473.8897 0.0000 0.0000 24398.5327 -37028.7797 310.0597 -61427.3124 -36847.5599 309.8881 -406.3459 -387.5012 351070.5528 21.4982 21.7392 PRESSURE: 41106000 362.574 -318.013 102.447 -318.013 -51.616 181.857 102.447 181.857 214.256 GPRESSURE: 41106000 263.793 -3.41779 175.913 -269.309 144.176 -121.464 -14.0482 233.121 131.552 PRESSAVG: 41106000 -36.1429 7.82443 8.64169 7.82443 44.2506 97.3017 8.64169 97.3017 -17.4049 GPRESSAVG: 41106000 -35.9262 6.97459 8.30673 7.67944 45.4667 94.6713 11.1414 96.369 -18.2221 TIMING: 41106000 CPU: 23453.9, 0.00965103/step Wall: 23453.9, 0.00965103/step, 23.8434 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41106000 1910.9749 10508.8142 6866.1939 86.6226 -81715.7827 867.9243 0.0000 0.0000 24367.0428 -37108.2100 309.6596 -61475.2528 -36933.4651 310.3047 175.0711 179.8404 350205.8336 -3.0991 -2.8938 PRESSURE: 41106500 -208.332 114.038 81.2444 114.038 -226.418 354.119 81.2444 354.119 -205.867 GPRESSURE: 41106500 -183.745 213.373 179.359 205.561 -124.25 305.456 238.88 487.934 -281.562 PRESSAVG: 41106500 -13.9073 -42.5769 48.812 -42.5769 56.2248 77.7364 48.812 77.7364 -18.3998 GPRESSAVG: 41106500 -13.459 -43.4146 48.1831 -42.669 53.6444 77.685 48.2668 76.9869 -15.5094 TIMING: 41106500 CPU: 23458.7, 0.00968724/step Wall: 23458.7, 0.00968724/step, 23.9315 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41106500 1848.7785 10445.5914 6884.3052 85.8295 -81209.8322 550.2556 0.0000 0.0000 24476.6085 -36918.4635 311.0519 -61395.0721 -36739.3092 310.3263 -213.5392 -196.5190 351239.9955 7.9726 8.2253 LDB: ============= START OF LOAD BALANCING ============== 23460.9 LDB: ============== END OF LOAD BALANCING =============== 23460.9 LDB: =============== DONE WITH MIGRATION ================ 23460.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23461.3 LDB: Largest compute 254 load 0.043860 is 13.3% of average load 0.330299 LDB: Average compute 0.012430 is 3.8% of average load 0.330299 LDB: TIME 23461.3 LOAD: AVG 0.330299 MAX 0.365584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23461.3 LOAD: AVG 0.330299 MAX 0.365584 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23461.3 LOAD: AVG 0.330299 MAX 0.348888 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23461.3 LDB: =============== DONE WITH MIGRATION ================ 23461.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41107000 -112.703 -65.1395 -351.168 -65.1395 235.025 568.945 -351.168 568.945 145.553 GPRESSURE: 41107000 156.411 -451.12 -188.362 61.9046 187.237 578.131 -422.798 435.871 7.0532 PRESSAVG: 41107000 -8.79544 -2.48082 22.251 -2.48082 18.5423 107.896 22.251 107.896 0.784869 GPRESSAVG: 41107000 -10.3295 -3.69854 21.3339 -2.93776 17.9805 109.24 22.9764 106.45 0.0394108 TIMING: 41107000 CPU: 23463.6, 0.00978119/step Wall: 23463.6, 0.00978119/step, 24.1623 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41107000 1924.2652 10641.7811 6923.8090 105.9485 -81482.0660 637.4100 0.0000 0.0000 24620.0974 -36628.7547 312.8754 -61248.8521 -36454.8359 311.8729 89.2919 116.9006 350421.8075 3.5106 2.5635 PRESSURE: 41107500 389.997 -158.811 83.637 -158.811 52.8036 196.184 83.637 196.184 -86.0714 GPRESSURE: 41107500 422.354 -56.6223 122.17 -143.577 91.9109 96.1207 135.874 89.1049 -47.0612 PRESSAVG: 41107500 47.0926 -6.15481 2.91597 -6.15481 -38.4931 -7.19675 2.91597 -7.19675 -12.1528 GPRESSAVG: 41107500 46.5366 -1.983 2.11061 -6.69052 -37.1603 -7.41108 3.89796 -5.83172 -13.5679 TIMING: 41107500 CPU: 23468.5, 0.00972028/step Wall: 23468.5, 0.00972028/step, 24.0104 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41107500 1977.6518 10573.7300 6889.8581 102.5864 -81660.1043 735.8683 0.0000 0.0000 24231.9844 -37148.4253 307.9432 -61380.4097 -36986.9011 311.4700 118.9098 155.7346 351041.4395 -1.1844 -1.3972 PRESSURE: 41108000 -339.792 189.542 133.58 189.542 -197.222 -113.358 133.58 -113.358 33.4251 GPRESSURE: 41108000 -158.152 151.88 142.078 128.077 -222.815 -125.547 27.738 -107.205 6.55697 PRESSAVG: 41108000 -5.8355 -41.524 -15.3576 -41.524 17.8863 10.593 -15.3576 10.593 -7.22529 GPRESSAVG: 41108000 -4.61608 -44.2171 -15.7067 -42.6406 18.289 11.1149 -16.9667 10.2697 -6.83347 TIMING: 41108000 CPU: 23473.3, 0.00973273/step Wall: 23473.3, 0.00973273/step, 24.0398 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41108000 1907.8871 10427.7383 6882.8035 103.3539 -81565.5563 642.6352 0.0000 0.0000 24386.5307 -37214.6075 309.9072 -61601.1382 -37038.5657 309.6346 -167.8627 -124.8034 350245.0449 1.6085 2.2798 LDB: ============= START OF LOAD BALANCING ============== 23476.5 LDB: ============== END OF LOAD BALANCING =============== 23476.5 LDB: =============== DONE WITH MIGRATION ================ 23476.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23476.9 LDB: Largest compute 2559 load 0.044866 is 13.6% of average load 0.330245 LDB: Average compute 0.012428 is 3.8% of average load 0.330245 LDB: TIME 23476.9 LOAD: AVG 0.330245 MAX 0.355505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23476.9 LOAD: AVG 0.330245 MAX 0.355505 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23476.9 LOAD: AVG 0.330245 MAX 0.349797 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23476.9 LDB: =============== DONE WITH MIGRATION ================ 23476.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41108500 337.317 -42.436 84.5802 -42.436 -32.9384 311.815 84.5802 311.815 -694.401 GPRESSURE: 41108500 322.377 -59.5555 200.624 47.1461 -120.634 344.375 12.0882 87.4422 -557.575 PRESSAVG: 41108500 -5.31217 -53.7304 3.46363 -53.7304 64.5658 -14.3423 3.46363 -14.3423 17.6843 GPRESSAVG: 41108500 -6.00313 -52.9632 1.59368 -54.5852 63.5545 -13.621 5.03407 -13.5835 19.5308 TIMING: 41108500 CPU: 23478.2, 0.00972155/step Wall: 23478.2, 0.00972155/step, 24.0109 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41108500 1938.3206 10563.8813 6888.2915 102.9710 -81680.2143 750.0160 0.0000 0.0000 24357.8641 -37078.8698 309.5429 -61436.7340 -36906.1259 309.6602 -130.0077 -118.6104 350216.6400 25.6460 25.6941 PRESSURE: 41109000 -525.076 -145.022 -63.7396 -145.022 -210.483 -248.579 -63.7396 -248.579 419.456 GPRESSURE: 41109000 -583.691 -78.1117 -74.1755 -33.1997 -63.3461 56.5271 97.3214 -166.103 455.215 PRESSAVG: 41109000 -11.9012 -28.9526 41.3698 -28.9526 2.15259 60.6038 41.3698 60.6038 28.2236 GPRESSAVG: 41109000 -10.9935 -27.5866 40.6495 -29.8768 1.6314 60.8643 43.5975 59.9499 28.6659 TIMING: 41109000 CPU: 23483.1, 0.00972406/step Wall: 23483.1, 0.00972406/step, 24.0157 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41109000 1886.5131 10527.2384 6838.0168 97.9977 -80983.2619 381.4760 0.0000 0.0000 24277.3846 -36974.6355 308.5202 -61252.0200 -36806.1943 310.4873 -105.3675 -63.9407 350978.7681 6.1583 6.4346 PRESSURE: 41109500 80.2787 191.253 367.988 191.253 -217.883 124.451 367.988 124.451 -36.9381 GPRESSURE: 41109500 31.5862 276.121 402.088 192.759 -184.779 165.246 112.96 -7.247 89.4384 PRESSAVG: 41109500 -37.2571 -9.96496 -52.4944 -9.96496 43.8204 1.56193 -52.4944 1.56193 -11.9435 GPRESSAVG: 41109500 -37.5843 -9.62557 -52.3985 -9.08394 45.2558 -0.348327 -53.4328 1.48026 -11.4566 TIMING: 41109500 CPU: 23487.9, 0.00969096/step Wall: 23487.9, 0.00969096/step, 23.9326 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41109500 1864.9385 10516.4287 6855.3448 85.9110 -81255.8983 713.3993 0.0000 0.0000 24432.9311 -36786.9447 310.4969 -61219.8759 -36610.0249 311.1000 -58.1809 -21.2514 351758.0981 -1.7934 -1.2617 LDB: ============= START OF LOAD BALANCING ============== 23492 LDB: ============== END OF LOAD BALANCING =============== 23492 LDB: =============== DONE WITH MIGRATION ================ 23492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23492.4 LDB: Largest compute 113 load 0.042841 is 13.0% of average load 0.329259 LDB: Average compute 0.012449 is 3.8% of average load 0.329259 LDB: TIME 23492.4 LOAD: AVG 0.329259 MAX 0.361693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23492.4 LOAD: AVG 0.329259 MAX 0.361693 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23492.4 LOAD: AVG 0.329259 MAX 0.348568 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23492.4 LDB: =============== DONE WITH MIGRATION ================ 23492.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41110000 84.8823 126.22 -53.9771 126.22 -286.353 196.091 -53.9771 196.091 -187.283 GPRESSURE: 41110000 28.9695 36.368 70.4253 54.9226 -167.177 273.614 -16.5027 183.681 -207.832 PRESSAVG: 41110000 -37.9866 39.7145 19.7826 39.7145 -10.3833 51.736 19.7826 51.736 13.4821 GPRESSAVG: 41110000 -37.6311 39.2448 20.2615 37.5392 -12.0602 52.4434 17.2537 52.8828 14.714 TIMING: 41110000 CPU: 23492.8, 0.00969223/step Wall: 23492.8, 0.00969223/step, 23.9344 hours remaining, 3914.511719 MB of memory 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 1936.7634 10305.4717 6868.2471 84.9669 -81369.0398 781.2846 0.0000 0.0000 24194.1728 -37198.1332 307.4627 -61392.3060 -37026.7772 310.1529 -129.5845 -115.3465 351197.3537 -11.6292 -11.6591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41110000 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: 41110500 -102.814 -33.5191 -462.989 -33.5191 -43.58 -234.23 -462.989 -234.23 -588.016 GPRESSURE: 41110500 -144.989 -213.871 -566.454 32.0286 -68.106 -201.665 -470.344 -98.4159 -490.917 PRESSAVG: 41110500 4.35187 -8.71834 14.452 -8.71834 -8.47705 98.0791 14.452 98.0791 13.0207 GPRESSAVG: 41110500 3.37824 -10.1771 16.5137 -9.10435 -9.05541 97.6018 12.7575 98.4794 12.4801 TIMING: 41110500 CPU: 23497.7, 0.0097981/step Wall: 23497.7, 0.0097981/step, 24.1945 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41110500 1905.2251 10562.7972 6913.8394 101.8206 -81452.2414 611.0510 0.0000 0.0000 24474.8864 -36882.6218 311.0300 -61357.5082 -36695.5635 310.5075 -244.8033 -234.6708 350732.9002 2.9652 2.2676 PRESSURE: 41111000 184.218 -284.37 187.736 -284.37 88.0481 258.211 187.736 258.211 35.4994 GPRESSURE: 41111000 279.839 -167.497 283.388 -264.876 31.8326 238.827 41.3444 189.879 94.3964 PRESSAVG: 41111000 -9.49655 56.1426 -4.73654 56.1426 40.8214 58.2171 -4.73654 58.2171 -15.4935 GPRESSAVG: 41111000 -7.55035 54.4676 -5.39549 57.5087 42.4339 56.8962 -1.70285 57.5533 -16.0142 TIMING: 41111000 CPU: 23502.5, 0.00974519/step Wall: 23502.5, 0.00974519/step, 24.0625 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41111000 1887.9040 10492.3343 6898.7492 86.7182 -81308.6255 604.8171 0.0000 0.0000 24457.1215 -36880.9813 310.8043 -61338.1027 -36697.6423 311.1791 102.5884 135.3561 349705.7343 5.2771 6.2898 LDB: ============= START OF LOAD BALANCING ============== 23507.6 LDB: ============== END OF LOAD BALANCING =============== 23507.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23507.6 LDB: ============= START OF LOAD BALANCING ============== 23508 LDB: Largest compute 2559 load 0.042939 is 13.0% of average load 0.329501 LDB: Average compute 0.012434 is 3.8% of average load 0.329501 LDB: TIME 23508 LOAD: AVG 0.329501 MAX 0.353937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23508 LOAD: AVG 0.329501 MAX 0.353937 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23508 LOAD: AVG 0.329501 MAX 0.347526 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23508 LDB: =============== DONE WITH MIGRATION ================ 23508 Info: useSync: 1 useProxySync: 0 PRESSURE: 41111500 -144.848 -72.9314 201.968 -72.9314 -249.194 -40.5372 201.968 -40.5372 -50.8946 GPRESSURE: 41111500 -83.6614 -171.245 212.352 73.4693 -359.958 54.548 113.48 13.3636 41.5654 PRESSAVG: 41111500 -79.3544 -15.1302 3.2663 -15.1302 41.0168 35.2783 3.2663 35.2783 -1.49644 GPRESSAVG: 41111500 -79.1217 -14.0303 3.52736 -13.9007 39.1144 34.9254 2.73049 32.5759 -1.13499 TIMING: 41111500 CPU: 23507.4, 0.00973927/step Wall: 23507.4, 0.00973927/step, 24.0465 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41111500 1941.3196 10399.1903 6881.2343 95.0017 -81184.0266 608.7967 0.0000 0.0000 24497.5536 -36760.9305 311.3181 -61258.4841 -36587.1121 311.5648 -148.3123 -134.0181 350901.2143 -13.2780 -13.7141 PRESSURE: 41112000 -207.816 57.0407 -28.5712 57.0407 143.436 135.788 -28.5712 135.788 -277.012 GPRESSURE: 41112000 -267.16 -21.0333 -39.651 -36.0128 85.8978 162.683 -21.4444 141.657 -58.5564 PRESSAVG: 41112000 2.12297 17.0393 -7.83014 17.0393 51.0353 51.0339 -7.83014 51.0339 -10.0351 GPRESSAVG: 41112000 1.48025 16.4872 -7.28398 15.1666 51.0717 50.9932 -7.7869 53.8258 -10.4508 TIMING: 41112000 CPU: 23512.3, 0.00971283/step Wall: 23512.3, 0.00971283/step, 23.9799 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41112000 1851.5349 10470.4604 6913.8718 91.1007 -81255.4674 581.2752 0.0000 0.0000 24256.7842 -37090.4401 308.2584 -61347.2243 -36915.6631 310.5698 -113.7971 -79.9395 351589.0070 14.3744 14.0337 PRESSURE: 41112500 513.992 -338.83 -175.563 -338.83 331.723 66.9451 -175.563 66.9451 487.853 GPRESSURE: 41112500 419.044 -190.714 -157.052 -400.074 313.273 106.496 -135.245 -41.1699 630.922 PRESSAVG: 41112500 -39.1903 -39.2336 -31.8035 -39.2336 63.0775 56.1388 -31.8035 56.1388 14.2394 GPRESSAVG: 41112500 -37.8313 -37.3384 -29.9362 -40.1589 62.8743 54.4047 -30.7151 53.8263 12.8788 TIMING: 41112500 CPU: 23517.1, 0.00966012/step Wall: 23517.1, 0.00966012/step, 23.8484 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41112500 1856.8010 10383.9723 6891.2624 88.2563 -81603.6048 648.0014 0.0000 0.0000 24440.4116 -37294.8998 310.5919 -61735.3114 -37115.3718 309.4688 444.5225 454.4129 349238.4367 12.7089 12.6406 LDB: ============= START OF LOAD BALANCING ============== 23523.1 LDB: ============== END OF LOAD BALANCING =============== 23523.1 LDB: =============== DONE WITH MIGRATION ================ 23523.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23523.5 LDB: Largest compute 2463 load 0.041941 is 12.8% of average load 0.328559 LDB: Average compute 0.012422 is 3.8% of average load 0.328559 LDB: TIME 23523.5 LOAD: AVG 0.328559 MAX 0.350152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23523.5 LOAD: AVG 0.328559 MAX 0.350152 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23523.5 LOAD: AVG 0.328559 MAX 0.347921 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23523.5 LDB: =============== DONE WITH MIGRATION ================ 23523.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41113000 -384.881 453.106 494.319 453.106 -214.502 -71.0374 494.319 -71.0374 -310.445 GPRESSURE: 41113000 -332.842 508.933 577.406 343.439 -223.905 -121.216 311.991 -149.143 -268.756 PRESSAVG: 41113000 -91.4286 -2.62548 -57.143 -2.62548 94.4592 24.965 -57.143 24.965 3.47852 GPRESSAVG: 41113000 -91.9286 -5.0409 -57.2188 -0.462127 95.9488 26.2004 -56.7493 23.6872 3.76277 TIMING: 41113000 CPU: 23521.9, 0.00971502/step Wall: 23521.9, 0.00971502/step, 23.9826 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41113000 1851.8552 10531.9067 6873.1534 83.4040 -81343.9324 595.8772 0.0000 0.0000 24378.1838 -37029.5521 309.8011 -61407.7359 -36853.6075 309.7337 -303.2758 -275.1678 351819.2366 2.1697 2.5943 PRESSURE: 41113500 110.894 -84.1227 -244.06 -84.1227 491.51 -237.175 -244.06 -237.175 473.512 GPRESSURE: 41113500 192.156 12.6617 -148.986 -260.814 446.194 -34.6511 -241.797 -184.934 466.019 PRESSAVG: 41113500 19.0757 29.5142 -33.7093 29.5142 15.4505 91.5121 -33.7093 91.5121 -1.58377 GPRESSAVG: 41113500 17.9808 30.3959 -34.2017 27.7995 15.7389 90.5858 -32.5534 92.3137 -1.62372 TIMING: 41113500 CPU: 23526.8, 0.00964141/step Wall: 23526.8, 0.00964141/step, 23.7996 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41113500 1853.1633 10428.9083 6882.4612 87.0712 -81499.4739 813.9938 0.0000 0.0000 24591.6302 -36842.2459 312.5136 -61433.8761 -36669.4846 309.8744 358.6385 368.1233 351098.0104 10.9808 10.6987 PRESSURE: 41114000 210.144 276.367 55.7827 276.367 -45.3289 224.626 55.7827 224.626 -843.016 GPRESSURE: 41114000 88.1311 342.339 -31.1971 172.525 -37.6339 300.469 77.7713 98.0942 -666.96 PRESSAVG: 41114000 45.0522 36.1379 5.54332 36.1379 -19.4879 -5.88492 5.54332 -5.88492 0.484773 GPRESSAVG: 41114000 44.1343 33.9412 5.0414 36.9189 -19.7147 -5.37663 6.15223 -4.48677 1.02842 TIMING: 41114000 CPU: 23531.6, 0.00966893/step Wall: 23531.6, 0.00966893/step, 23.8661 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41114000 1810.3022 10572.9424 6850.1432 99.7131 -81237.7051 483.5494 0.0000 0.0000 24614.3789 -36806.6760 312.8027 -61421.0549 -36633.6742 311.2075 -226.0671 -205.4875 350518.2624 8.6830 8.4827 PRESSURE: 41114500 696.242 62.3162 -5.69438 62.3162 -327.013 -131.391 -5.69438 -131.391 -72.8735 GPRESSURE: 41114500 552.581 132.938 -49.0185 132.939 -143.984 -50.9766 -70.8127 -40.9263 -130.565 PRESSAVG: 41114500 -44.3899 26.4005 -56.1746 26.4005 10.0343 -23.2664 -56.1746 -23.2664 37.5027 GPRESSAVG: 41114500 -45.764 26.9367 -53.3213 27.3322 11.205 -22.3305 -56.2671 -24.7862 37.8823 TIMING: 41114500 CPU: 23536.5, 0.00977299/step Wall: 23536.5, 0.00977299/step, 24.1216 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41114500 1921.5451 10501.8527 6869.7045 94.3781 -81306.7062 594.9709 0.0000 0.0000 24431.4192 -36892.8357 310.4777 -61324.2549 -36726.5090 311.9252 98.7850 92.6774 350371.7582 1.0490 1.1078 LDB: ============= START OF LOAD BALANCING ============== 23538.7 LDB: ============== END OF LOAD BALANCING =============== 23538.7 LDB: =============== DONE WITH MIGRATION ================ 23538.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23539.1 LDB: Largest compute 109 load 0.041844 is 12.7% of average load 0.330568 LDB: Average compute 0.012456 is 3.8% of average load 0.330568 LDB: TIME 23539.1 LOAD: AVG 0.330568 MAX 0.361639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23539.1 LOAD: AVG 0.330568 MAX 0.361639 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23539.1 LOAD: AVG 0.330568 MAX 0.349729 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23539.1 LDB: =============== DONE WITH MIGRATION ================ 23539.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41115000 222.943 -160.085 84.3272 -160.085 500.317 211.29 84.3272 211.29 418.764 GPRESSURE: 41115000 338.099 -26.9105 35.2832 -342.178 389.142 137.066 38.1607 172.042 450.017 PRESSAVG: 41115000 -4.80571 42.9705 -21.4013 42.9705 44.0714 61.0136 -21.4013 61.0136 -11.8574 GPRESSAVG: 41115000 -3.44367 40.2745 -21.2343 41.4581 45.5663 62.1157 -23.4124 60.9029 -12.66 TIMING: 41115000 CPU: 23541.4, 0.00974196/step Wall: 23541.4, 0.00974195/step, 24.0437 hours remaining, 3914.511719 MB of memory 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 1920.5330 10511.6561 6914.8895 91.7618 -81898.3087 832.8539 0.0000 0.0000 24413.6730 -37212.9414 310.2521 -61626.6144 -37024.5545 310.6369 380.6746 392.4196 347904.6413 9.1361 9.8208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41115000 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: 41115500 168.1 -107.035 -106.807 -107.035 108.419 -19.1863 -106.807 -19.1863 -314.821 GPRESSURE: 41115500 66.9223 -199.513 -69.9303 -163.973 54.3755 129.959 -51.1569 25.7206 -160.414 PRESSAVG: 41115500 70.3265 -7.16896 -31.341 -7.16896 -41.2012 -2.73531 -31.341 -2.73531 12.9312 GPRESSAVG: 41115500 68.0524 -7.04916 -32.2828 -5.66754 -40.8777 -1.87759 -29.7101 -3.67726 12.7876 TIMING: 41115500 CPU: 23546.2, 0.0096997/step Wall: 23546.2, 0.00969971/step, 23.9381 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41115500 1946.3945 10496.3281 6868.8152 83.3968 -81716.8471 669.6994 0.0000 0.0000 24154.3949 -37497.8182 306.9572 -61652.2131 -37328.6952 308.7766 -12.7670 -13.0388 349455.9232 14.0188 13.3208 PRESSURE: 41116000 479.094 219.129 114.387 219.129 72.005 -37.9032 114.387 -37.9032 285.023 GPRESSURE: 41116000 486.915 176.24 158.872 203.193 66.4915 24.5537 122.339 -95.7134 334.922 PRESSAVG: 41116000 35.1218 -16.9113 -55.4659 -16.9113 -64.5981 47.4716 -55.4659 47.4716 -10.0889 GPRESSAVG: 41116000 36.6817 -16.5621 -55.3467 -17.2889 -64.8608 48.7973 -54.5832 47.7347 -11.1341 TIMING: 41116000 CPU: 23551, 0.0096825/step Wall: 23551, 0.0096825/step, 23.8942 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41116000 1818.7861 10493.3350 6925.5896 86.9265 -81793.3648 693.6613 0.0000 0.0000 24363.4833 -37411.5829 309.6143 -61775.0663 -37239.6791 308.3873 278.7073 296.1095 350577.6229 -13.1884 -13.1044 LDB: ============= START OF LOAD BALANCING ============== 23554.2 LDB: ============== END OF LOAD BALANCING =============== 23554.2 LDB: =============== DONE WITH MIGRATION ================ 23554.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23554.6 LDB: Largest compute 2578 load 0.042873 is 13.0% of average load 0.329995 LDB: Average compute 0.012472 is 3.8% of average load 0.329995 LDB: TIME 23554.6 LOAD: AVG 0.329995 MAX 0.352596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23554.6 LOAD: AVG 0.329995 MAX 0.352596 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23554.6 LOAD: AVG 0.329995 MAX 0.349215 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23554.6 LDB: =============== DONE WITH MIGRATION ================ 23554.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41116500 -107.234 68.8159 39.9609 68.8159 40.93 -38.6608 39.9609 -38.6608 -603.825 GPRESSURE: 41116500 -173.838 42.4301 -4.45376 161.356 157.457 -88.4217 -151.284 -54.2745 -583.798 PRESSAVG: 41116500 15.5042 -7.53249 40.6755 -7.53249 -15.5646 20.6418 40.6755 20.6418 -12.7149 GPRESSAVG: 41116500 14.397 -7.876 40.3056 -8.01298 -15.9344 18.8232 39.8207 22.3029 -12.5587 TIMING: 41116500 CPU: 23555.9, 0.00965143/step Wall: 23555.9, 0.00965143/step, 23.8162 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41116500 1875.0310 10398.9184 6933.8654 88.8538 -81763.2134 755.1164 0.0000 0.0000 24294.0846 -37417.3437 308.7324 -61711.4284 -37244.1412 309.1725 -223.3763 -200.0595 350799.1301 -4.2584 -4.6987 PRESSURE: 41117000 572.712 34.1564 -117.622 34.1564 292.745 -330.893 -117.622 -330.893 288.714 GPRESSURE: 41117000 681.33 85.4521 -84.7726 25.351 296.01 -181.522 -119.834 -511.892 205.882 PRESSAVG: 41117000 5.01379 -24.6314 36.5915 -24.6314 -15.0467 -15.982 36.5915 -15.982 12.1623 GPRESSAVG: 41117000 4.97836 -26.6356 36.804 -25.164 -13.2448 -15.4806 36.2025 -16.5057 10.4957 TIMING: 41117000 CPU: 23560.6, 0.00952861/step Wall: 23560.6, 0.00952861/step, 23.5118 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41117000 1871.3232 10454.6618 6821.0974 85.0904 -81605.2921 534.3076 0.0000 0.0000 24462.4464 -37376.3653 310.8720 -61838.8117 -37200.7155 308.7220 384.7235 394.4072 349440.9361 0.7098 0.7431 PRESSURE: 41117500 357.923 -95.8497 -247.214 -95.8497 123.324 382.175 -247.214 382.175 324.786 GPRESSURE: 41117500 384.85 -186.165 -227.095 -108.124 99.9122 270.94 -82.7167 348.769 374.355 PRESSAVG: 41117500 15.409 -6.04992 -10.8423 -6.04992 -36.2307 50.4909 -10.8423 50.4909 11.0906 GPRESSAVG: 41117500 15.6261 -5.05134 -10.0898 -6.05969 -35.998 50.1836 -11.1435 51.7161 11.1775 TIMING: 41117500 CPU: 23565.4, 0.00962047/step Wall: 23565.4, 0.00962047/step, 23.7372 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41117500 1903.4898 10430.2869 6865.6256 92.9741 -81795.4495 853.6058 0.0000 0.0000 24430.7922 -37218.6752 310.4697 -61649.4674 -37046.5181 309.2451 268.6779 286.3723 349541.8408 -3.2437 -3.0648 LDB: ============= START OF LOAD BALANCING ============== 23569.6 LDB: ============== END OF LOAD BALANCING =============== 23569.6 LDB: =============== DONE WITH MIGRATION ================ 23569.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23569.9 LDB: Largest compute 113 load 0.045904 is 14.0% of average load 0.327945 LDB: Average compute 0.012430 is 3.8% of average load 0.327945 LDB: TIME 23570 LOAD: AVG 0.327945 MAX 0.357045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23570 LOAD: AVG 0.327945 MAX 0.357045 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23570 LOAD: AVG 0.327945 MAX 0.34695 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23570 LDB: =============== DONE WITH MIGRATION ================ 23570 Info: useSync: 1 useProxySync: 0 PRESSURE: 41118000 -89.7381 12.4063 59.2001 12.4063 134.997 -259.362 59.2001 -259.362 184.352 GPRESSURE: 41118000 5.85481 -126.903 163.283 -39.5295 196.135 -46.3832 -47.8033 -176.311 85.1662 PRESSAVG: 41118000 77.1518 -62.1024 -2.88976 -62.1024 -45.2977 52.8201 -2.88976 52.8201 16.121 GPRESSAVG: 41118000 76.7563 -64.1239 -2.95311 -61.5166 -46.3661 53.7601 -0.92499 52.5138 14.7906 TIMING: 41118000 CPU: 23570.3, 0.00965735/step Wall: 23570.3, 0.00965735/step, 23.8268 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41118000 1892.7241 10412.5681 6841.9838 97.9932 -81625.9423 628.1373 0.0000 0.0000 24493.2683 -37259.2676 311.2636 -61752.5359 -37078.1237 309.3599 76.5369 95.7188 350371.0843 15.9917 15.0603 PRESSURE: 41118500 449.887 52.9334 -362.927 52.9334 221.698 -55.3958 -362.927 -55.3958 -8.60974 GPRESSURE: 41118500 359.326 0.114163 -341.357 28.4038 325.11 -35.0616 -420.63 53.0627 42.7304 PRESSAVG: 41118500 -37.0031 15.1369 -1.17777 15.1369 11.548 -2.21923 -1.17777 -2.21923 -34.2707 GPRESSAVG: 41118500 -37.3495 14.5081 1.24096 15.102 9.88486 -2.6224 0.193076 -0.0354318 -33.2645 TIMING: 41118500 CPU: 23575.1, 0.00965476/step Wall: 23575.1, 0.00965476/step, 23.8191 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41118500 1933.8199 10437.6706 6832.1961 92.4938 -81611.1194 759.0959 0.0000 0.0000 24074.1395 -37481.7036 305.9373 -61555.8430 -37306.1153 308.8671 220.9920 242.3887 351370.8209 -19.9086 -20.2430 PRESSURE: 41119000 -29.769 -284.252 90.112 -284.252 -746.038 229.718 90.112 229.718 -112.668 GPRESSURE: 41119000 -149.272 -107.082 -126.388 -347.238 -648.28 250.327 135.789 254.857 -99.4986 PRESSAVG: 41119000 -26.7764 1.7729 -37.3281 1.7729 -45.1743 25.5674 -37.3281 25.5674 -1.89261 GPRESSAVG: 41119000 -26.953 3.92582 -41.433 0.968665 -45.5802 25.2114 -36.0218 25.0665 -3.39004 TIMING: 41119000 CPU: 23579.9, 0.00961159/step Wall: 23579.9, 0.00961159/step, 23.7112 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41119000 1858.0182 10404.9376 6892.1477 92.7620 -81436.6070 577.9683 0.0000 0.0000 24306.8704 -37303.9028 308.8949 -61610.7732 -37130.1680 308.1945 -296.1585 -299.0169 350936.4426 -24.6145 -25.3078 LDB: ============= START OF LOAD BALANCING ============== 23585 LDB: ============== END OF LOAD BALANCING =============== 23585 LDB: =============== DONE WITH MIGRATION ================ 23585 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23585.4 LDB: Largest compute 78 load 0.041502 is 12.6% of average load 0.329618 LDB: Average compute 0.012430 is 3.8% of average load 0.329618 LDB: TIME 23585.4 LOAD: AVG 0.329618 MAX 0.361886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23585.4 LOAD: AVG 0.329618 MAX 0.361886 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23585.4 LOAD: AVG 0.329618 MAX 0.34908 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23585.4 LDB: =============== DONE WITH MIGRATION ================ 23585.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41119500 393.804 199.497 -295.665 199.497 209.805 -84.5239 -295.665 -84.5239 -676.909 GPRESSURE: 41119500 504.24 146.391 -412.069 196.368 151.664 -68.8531 -141.838 -49.7666 -657.797 PRESSAVG: 41119500 42.4244 -55.5591 -45.6302 -55.5591 -36.441 -29.6992 -45.6302 -29.6992 22.1404 GPRESSAVG: 41119500 42.0174 -56.4298 -45.4997 -53.8982 -36.3576 -30.7592 -46.3178 -28.942 22.5398 TIMING: 41119500 CPU: 23584.7, 0.00961285/step Wall: 23584.7, 0.00961285/step, 23.713 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41119500 1948.7567 10453.7564 6895.5598 92.5396 -81308.8452 538.9083 0.0000 0.0000 24187.8272 -37191.4972 307.3821 -61379.3244 -37015.3140 309.3224 -24.4332 -0.6309 351761.8900 9.3746 9.3998 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 181.963 -3.96184 34.3976 -3.96184 106.84 -166.948 34.3976 -166.948 -302.6 GPRESSURE: 41120000 101.447 -41.8927 -14.2132 -31.4143 235.942 -75.7827 -49.7822 -41.0903 -310.043 PRESSAVG: 41120000 11.2853 -37.1334 -28.0071 -37.1334 12.0678 -31.757 -28.0071 -31.757 6.14701 GPRESSAVG: 41120000 11.1982 -36.6934 -27.9786 -37.488 12.2875 -32.9824 -27.942 -31.4062 6.55897 TIMING: 41120000 CPU: 23589.5, 0.00961785/step Wall: 23589.5, 0.00961785/step, 23.724 hours remaining, 3914.511719 MB of memory 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 1934.7070 10484.2948 6855.8054 92.4456 -81624.8843 674.9040 0.0000 0.0000 24414.9939 -37167.7335 310.2689 -61582.7274 -36982.8091 309.7199 -4.5991 9.1155 351151.5277 9.8334 10.0149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41120000 PRESSURE: 41120500 -66.7009 -336.991 -313.417 -336.991 -490.804 -427.887 -313.417 -427.887 81.7543 GPRESSURE: 41120500 122.326 -74.6803 -167.759 -212.608 -580.833 -346.575 -318.334 -394.884 63.7915 PRESSAVG: 41120500 38.3956 -54.7153 33.3643 -54.7153 0.97247 -19.3063 33.3643 -19.3063 -18.0957 GPRESSAVG: 41120500 39.3471 -53.0612 35.0844 -55.9424 0.672859 -18.6987 33.3451 -18.7752 -18.7985 TIMING: 41120500 CPU: 23594.3, 0.00965266/step Wall: 23594.3, 0.00965266/step, 23.8085 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41120500 1927.0191 10488.9274 6862.0384 81.8289 -81482.2745 640.7350 0.0000 0.0000 24208.5001 -37273.2256 307.6448 -61481.7258 -37109.7121 309.7436 -158.5836 -131.5719 350533.1721 7.0908 7.0738 LDB: ============= START OF LOAD BALANCING ============== 23600.4 LDB: ============== END OF LOAD BALANCING =============== 23600.4 LDB: =============== DONE WITH MIGRATION ================ 23600.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23600.8 LDB: Largest compute 113 load 0.043838 is 13.3% of average load 0.330266 LDB: Average compute 0.012461 is 3.8% of average load 0.330266 LDB: TIME 23600.8 LOAD: AVG 0.330266 MAX 0.354311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23600.8 LOAD: AVG 0.330266 MAX 0.354311 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23600.8 LOAD: AVG 0.330266 MAX 0.349529 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23600.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23600.8 PRESSURE: 41121000 -88.3049 -71.5892 140.983 -71.5892 35.5816 167.357 140.983 167.357 -165.671 GPRESSURE: 41121000 -84.59 107.825 78.2479 9.61643 29.7306 166.641 210.826 146.375 -136.976 PRESSAVG: 41121000 14.1236 -15.6147 -20.033 -15.6147 46.8376 20.2638 -20.033 20.2638 -18.8296 GPRESSAVG: 41121000 13.3563 -16.0591 -21.46 -14.8839 48.8299 19.6235 -19.0261 20.4386 -17.4451 TIMING: 41121000 CPU: 23599.2, 0.00966827/step Wall: 23599.2, 0.00966827/step, 23.8457 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41121000 1898.5247 10343.2452 6877.5732 85.6051 -81474.4573 740.4758 0.0000 0.0000 24280.8512 -37248.1821 308.5642 -61529.0333 -37073.5635 309.6367 -72.7983 -63.9452 348927.4093 14.0439 14.9137 PRESSURE: 41121500 -264.432 291.065 259.874 291.065 59.085 -113.304 259.874 -113.304 -46.0293 GPRESSURE: 41121500 -184.953 240.255 410.472 419.526 13.6053 -237.548 151.876 21.1988 -57.786 PRESSAVG: 41121500 -34.4345 -27.3965 7.5483 -27.3965 52.1482 53.7577 7.5483 53.7577 7.55579 GPRESSAVG: 41121500 -33.4006 -26.3999 6.31991 -26.2508 52.6894 53.6135 6.27378 52.9318 7.93361 TIMING: 41121500 CPU: 23604, 0.00961843/step Wall: 23604, 0.00961843/step, 23.7214 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41121500 1923.2627 10554.6131 6850.3860 89.4833 -81578.4645 590.2761 0.0000 0.0000 24259.5806 -37310.8627 308.2939 -61570.4432 -37143.2471 309.2010 -83.7921 -76.3781 349017.8655 8.4232 9.0741 PRESSURE: 41122000 -491.292 -124.439 -187.825 -124.439 -1012.11 192.944 -187.825 192.944 -33.0957 GPRESSURE: 41122000 -460.202 -42.1788 -37.1267 -169.78 -923.994 89.6251 -31.1394 107.113 -24.2954 PRESSAVG: 41122000 -55.3576 -11.4071 35.0957 -11.4071 35.0584 -12.249 35.0957 -12.249 28.0918 GPRESSAVG: 41122000 -53.7822 -10.1766 36.9122 -11.2222 35.0418 -13.4478 37.7182 -10.9492 28.5616 TIMING: 41122000 CPU: 23608.8, 0.00968595/step Wall: 23608.8, 0.00968595/step, 23.8866 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41122000 1881.6238 10505.1224 6879.6311 87.8319 -81250.9442 413.4477 0.0000 0.0000 24520.0079 -36963.2793 311.6035 -61483.2872 -36791.5137 310.1419 -512.1652 -469.4974 350822.6521 2.5975 3.2738 PRESSURE: 41122500 -277.855 -198.593 272.557 -198.593 -1097.91 -262.198 272.557 -262.198 -476.413 GPRESSURE: 41122500 -220.56 79.0424 234.169 -250.705 -1060.98 -421.895 105.351 -264.323 -519.537 PRESSAVG: 41122500 -63.7335 -77.2404 19.2905 -77.2404 81.5378 -17.0142 19.2905 -17.0142 -1.97068 GPRESSAVG: 41122500 -63.4975 -78.5852 18.0867 -76.6112 81.9404 -17.0934 18.3021 -17.6181 -1.47825 TIMING: 41122500 CPU: 23613.7, 0.00973238/step Wall: 23613.7, 0.00973238/step, 23.9998 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41122500 1932.5534 10481.0259 6874.4969 84.2643 -81096.1266 485.7050 0.0000 0.0000 24244.4368 -36993.6444 308.1015 -61238.0812 -36807.5098 310.4751 -617.3923 -600.3588 351392.6283 5.2779 5.6549 LDB: ============= START OF LOAD BALANCING ============== 23615.9 LDB: ============== END OF LOAD BALANCING =============== 23615.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23615.9 LDB: ============= START OF LOAD BALANCING ============== 23616.3 LDB: Largest compute 77 load 0.043173 is 13.0% of average load 0.331008 LDB: Average compute 0.012460 is 3.8% of average load 0.331008 LDB: TIME 23616.3 LOAD: AVG 0.331008 MAX 0.35655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23616.3 LOAD: AVG 0.331008 MAX 0.35655 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23616.3 LOAD: AVG 0.331008 MAX 0.35071 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23616.3 LDB: =============== DONE WITH MIGRATION ================ 23616.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41123000 -367.467 -128.03 184.842 -128.03 -8.7991 335.68 184.842 335.68 -206.213 GPRESSURE: 41123000 -192.315 -133.702 116.134 -196.231 -178.26 125.115 125.446 469.201 -185.482 PRESSAVG: 41123000 -66.3766 -75.9615 13.5126 -75.9615 -0.808235 13.0231 13.5126 13.0231 23.221 GPRESSAVG: 41123000 -67.2945 -74.7593 13.3715 -76.5696 -1.28162 12.944 13.1914 11.537 23.5704 TIMING: 41123000 CPU: 23618.5, 0.00967744/step Wall: 23618.5, 0.00967744/step, 23.863 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41123000 1912.5248 10486.4736 6898.3399 99.2827 -81555.2957 720.3474 0.0000 0.0000 24357.1130 -37081.2143 309.5334 -61438.3273 -36899.7778 310.0816 -194.1599 -185.3521 349634.0798 -14.6546 -15.0019 PRESSURE: 41123500 -673.25 89.4459 334.796 89.4459 -134.379 -112.442 334.796 -112.442 -239.223 GPRESSURE: 41123500 -489.014 68.9129 216.74 173.804 -247.548 -54.9691 403.122 -173.227 -283.454 PRESSAVG: 41123500 -3.38507 -87.6431 -11.8707 -87.6431 45.5189 25.3362 -11.8707 25.3362 -9.34568 GPRESSAVG: 41123500 -5.39239 -86.83 -11.4236 -86.5926 45.4007 26.3183 -12.2665 24.6672 -8.96613 TIMING: 41123500 CPU: 23623.4, 0.00968316/step Wall: 23623.4, 0.00968316/step, 23.8757 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41123500 1932.3138 10294.5591 6891.0727 85.0516 -81697.0474 663.4677 0.0000 0.0000 24430.5562 -37400.0263 310.4667 -61830.5825 -37219.1938 309.5180 -348.9507 -340.0054 351332.0919 10.9294 10.3474 PRESSURE: 41124000 -101.524 96.4036 335.239 96.4036 -247.032 135.057 335.239 135.057 -124.178 GPRESSURE: 41124000 -168.121 -101.901 308.647 -3.12513 -38.845 125.039 347.809 77.4774 -197.559 PRESSAVG: 41124000 56.6153 -25.0688 40.2662 -25.0688 -49.8535 -9.56369 40.2662 -9.56369 -21.1817 GPRESSAVG: 41124000 56.2817 -26.8131 41.3768 -26.0676 -48.7629 -8.12213 41.3551 -7.45916 -21.5998 TIMING: 41124000 CPU: 23628.2, 0.00958697/step Wall: 23628.2, 0.00958697/step, 23.6372 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41124000 1925.5217 10366.8250 6875.2885 88.9823 -81666.9008 789.9547 0.0000 0.0000 24296.2949 -37324.0336 308.7605 -61620.3285 -37144.4416 308.4310 -157.5779 -134.8418 349451.3706 -4.8066 -4.6937 LDB: ============= START OF LOAD BALANCING ============== 23631.3 LDB: ============== END OF LOAD BALANCING =============== 23631.3 LDB: =============== DONE WITH MIGRATION ================ 23631.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23631.7 LDB: Largest compute 113 load 0.043537 is 13.2% of average load 0.330199 LDB: Average compute 0.012409 is 3.8% of average load 0.330199 LDB: TIME 23631.7 LOAD: AVG 0.330199 MAX 0.361873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23631.7 LOAD: AVG 0.330199 MAX 0.361873 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23631.7 LOAD: AVG 0.330199 MAX 0.349773 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23631.7 LDB: =============== DONE WITH MIGRATION ================ 23631.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41124500 252.12 -188.641 168.325 -188.641 140.506 -278.204 168.325 -278.204 356.446 GPRESSURE: 41124500 286.513 -195.372 59.1651 -42.9734 137 -335.171 168.401 -145.981 373.106 PRESSAVG: 41124500 17.4359 -9.0904 -9.98683 -9.0904 -29.5898 -24.0497 -9.98683 -24.0497 11.7828 GPRESSAVG: 41124500 18.3699 -8.74268 -9.71121 -8.40984 -29.0944 -22.3916 -9.32988 -24.8312 12.087 TIMING: 41124500 CPU: 23633, 0.00964724/step Wall: 23633, 0.00964724/step, 23.7845 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41124500 1921.4504 10575.5070 6918.2582 84.2798 -81788.6521 867.9540 0.0000 0.0000 24441.3289 -36979.8738 310.6036 -61421.2027 -36800.7779 309.6580 249.6905 265.5398 350424.7520 -0.1237 0.4542 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 152.717 42.934 -105.464 42.934 145.537 -148.928 -105.464 -148.928 407.016 GPRESSURE: 41125000 289.41 -19.4747 133.911 197.731 236.618 -94.4292 6.25214 -55.4501 208.157 PRESSAVG: 41125000 -43.2151 -77.498 5.70698 -77.498 38.2874 -10.0658 5.70698 -10.0658 -13.2276 GPRESSAVG: 41125000 -44.3801 -76.0595 5.71161 -76.7353 36.3482 -8.5359 6.32796 -11.1223 -11.937 TIMING: 41125000 CPU: 23637.8, 0.00963587/step Wall: 23637.8, 0.00963587/step, 23.7551 hours remaining, 3914.511719 MB of memory 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 1899.2167 10437.3838 6954.3972 90.8416 -81741.3905 700.5334 0.0000 0.0000 24401.8123 -37257.2056 310.1014 -61659.0179 -37075.5529 309.7747 235.0902 244.7284 350852.2140 -6.0518 -6.6563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41125000 PRESSURE: 41125500 -199.023 -264.654 -32.921 -264.654 442.993 -44.099 -32.921 -44.099 386.621 GPRESSURE: 41125500 -25.0203 -226.678 -5.52746 -192.846 346.651 -20.5494 -21.7625 -95.1965 342.315 PRESSAVG: 41125500 -13.5379 -49.2393 -19.1731 -49.2393 45.3957 16.1349 -19.1731 16.1349 -8.48034 GPRESSAVG: 41125500 -13.9224 -49.7749 -18.8255 -49.8821 47.6776 15.8079 -19.0393 15.4076 -9.88071 TIMING: 41125500 CPU: 23642.6, 0.00959015/step Wall: 23642.6, 0.00959015/step, 23.641 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41125500 1829.9842 10541.6405 6852.7907 100.5030 -81385.3551 622.3736 0.0000 0.0000 24425.2578 -37012.8053 310.3994 -61438.0631 -36840.0616 309.9639 210.1968 221.3151 349741.0672 7.7925 7.9582 LDB: ============= START OF LOAD BALANCING ============== 23646.7 LDB: ============== END OF LOAD BALANCING =============== 23646.7 LDB: =============== DONE WITH MIGRATION ================ 23646.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23647.1 LDB: Largest compute 2466 load 0.044101 is 13.3% of average load 0.330625 LDB: Average compute 0.012406 is 3.8% of average load 0.330625 LDB: TIME 23647.1 LOAD: AVG 0.330625 MAX 0.357888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23647.1 LOAD: AVG 0.330625 MAX 0.357888 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23647.1 LOAD: AVG 0.330625 MAX 0.35013 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23647.1 LDB: =============== DONE WITH MIGRATION ================ 23647.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41126000 -39.5832 102.502 43.3511 102.502 -124.818 -331.428 43.3511 -331.428 249.475 GPRESSURE: 41126000 158.007 97.438 -52.1976 261.16 -141.416 -138.738 131.583 -331.619 81.6654 PRESSAVG: 41126000 -43.1762 -71.3607 -6.25757 -71.3607 13.9384 5.68749 -6.25757 5.68749 -1.65806 GPRESSAVG: 41126000 -43.032 -72.6475 -4.43537 -70.6472 12.4515 4.91093 -6.13618 6.40207 -0.160303 TIMING: 41126000 CPU: 23647.4, 0.00965571/step Wall: 23647.4, 0.00965571/step, 23.8013 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41126000 1936.5155 10452.8898 6885.8837 105.4556 -81525.6020 737.8111 0.0000 0.0000 24424.6325 -36982.4139 310.3914 -61407.0464 -36797.1773 311.1544 28.3581 32.7520 350628.8305 -10.2986 -10.2469 PRESSURE: 41126500 386.314 392.624 -252.222 392.624 578.985 -1.6858 -252.222 -1.6858 504.792 GPRESSURE: 41126500 338.532 415.559 -181.23 464.61 554.978 155.204 -349.805 -50.3319 585.427 PRESSAVG: 41126500 65.4291 -24.233 41.9877 -24.233 -31.4526 -6.9624 41.9877 -6.9624 18.4083 GPRESSAVG: 41126500 64.6561 -22.1863 41.3574 -25.3131 -31.3302 -8.68295 41.5908 -7.80358 18.9571 TIMING: 41126500 CPU: 23652.3, 0.00963711/step Wall: 23652.3, 0.00963711/step, 23.7541 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41126500 1922.8967 10486.5390 6868.1968 89.6415 -81735.6155 718.7738 0.0000 0.0000 24295.6404 -37353.9273 308.7522 -61649.5677 -37181.6974 310.3589 490.0301 492.9790 349483.2001 17.4616 17.4277 PRESSURE: 41127000 -710.584 -208.977 70.5947 -208.977 -132.959 286.036 70.5947 286.036 242.563 GPRESSURE: 41127000 -492.806 -72.0424 86.9375 -243.312 -152.482 313.464 235.758 180.861 154.577 PRESSAVG: 41127000 9.05438 -16.5886 17.6062 -16.5886 -18.341 38.1297 17.6062 38.1297 2.99878 GPRESSAVG: 41127000 9.23744 -13.4044 18.2024 -19.2677 -17.4548 37.8524 18.247 36.0513 2.81124 TIMING: 41127000 CPU: 23657.1, 0.00960688/step Wall: 23657.1, 0.00960688/step, 23.6783 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41127000 1928.5709 10345.4409 6885.1500 83.9660 -81447.6790 608.2090 0.0000 0.0000 24468.2031 -37128.1391 310.9451 -61596.3422 -36956.5501 309.4696 -200.3269 -163.5703 349984.5294 -2.0960 -1.8020 LDB: ============= START OF LOAD BALANCING ============== 23662.1 LDB: ============== END OF LOAD BALANCING =============== 23662.1 LDB: =============== DONE WITH MIGRATION ================ 23662.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23662.5 LDB: Largest compute 113 load 0.046844 is 14.2% of average load 0.329987 LDB: Average compute 0.012418 is 3.8% of average load 0.329987 LDB: TIME 23662.5 LOAD: AVG 0.329987 MAX 0.359907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23662.5 LOAD: AVG 0.329987 MAX 0.359907 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23662.5 LOAD: AVG 0.329987 MAX 0.347438 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23662.5 LDB: =============== DONE WITH MIGRATION ================ 23662.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41127500 226.732 -234.645 -106.92 -234.645 113.222 152.531 -106.92 152.531 -166.309 GPRESSURE: 41127500 312.345 -180.455 -159.539 -340.946 18.8353 39.0622 7.03859 141.952 -135.51 PRESSAVG: 41127500 -14.0941 -48.9191 23.1919 -48.9191 14.3143 65.6724 23.1919 65.6724 -38.154 GPRESSAVG: 41127500 -13.6966 -48.8305 21.4523 -49.4203 14.7392 66.9171 23.9644 65.1739 -36.1373 TIMING: 41127500 CPU: 23661.9, 0.0096907/step Wall: 23661.9, 0.0096907/step, 23.8835 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41127500 1851.8133 10422.7392 6897.4724 91.2717 -81836.6396 905.0323 0.0000 0.0000 24700.6521 -36967.6586 313.8991 -61668.3107 -36783.6741 310.3205 57.8815 65.2235 349635.4042 -12.6446 -11.6982 PRESSURE: 41128000 324.96 621.304 -21.0173 621.304 -84.6543 -23.4377 -21.0173 -23.4377 183.981 GPRESSURE: 41128000 271.68 578.582 3.42896 673.775 -32.4833 -34.1193 -81.916 42.6575 228.709 PRESSAVG: 41128000 -26.776 -25.4683 -1.93324 -25.4683 36.4947 14.7359 -1.93324 14.7359 24.1641 GPRESSAVG: 41128000 -26.2939 -23.5998 -1.19691 -25.7709 36.444 12.3582 -2.04953 13.5751 24.3965 TIMING: 41128000 CPU: 23666.7, 0.00963513/step Wall: 23666.7, 0.00963513/step, 23.7452 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41128000 1864.4778 10455.2878 6884.8399 95.5248 -81658.5257 747.9456 0.0000 0.0000 24498.0713 -37112.3784 311.3247 -61610.4497 -36934.5185 310.3020 141.4286 155.9684 349345.5255 11.2943 11.5155 PRESSURE: 41128500 172.925 -22.2309 93.1554 -22.2309 -178.964 30.8989 93.1554 30.8989 390.382 GPRESSURE: 41128500 72.6586 -144.999 72.0585 35.6759 -46.6041 -36.8929 274.361 112.295 426.246 PRESSAVG: 41128500 -41.9709 -67.26 89.1923 -67.26 37.9554 -12.9771 89.1923 -12.9771 33.7571 GPRESSAVG: 41128500 -39.6925 -67.6506 88.8828 -65.9708 37.9896 -11.6113 88.846 -13.1229 33.6713 TIMING: 41128500 CPU: 23671.5, 0.00962976/step Wall: 23671.5, 0.00962976/step, 23.7307 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41128500 1845.8481 10595.0531 6876.3456 86.1981 -81710.0583 616.4111 0.0000 0.0000 24368.2507 -37321.9515 309.6749 -61690.2023 -37155.2976 309.2702 128.1142 150.7669 349186.4858 9.9139 10.6561 LDB: ============= START OF LOAD BALANCING ============== 23677.6 LDB: ============== END OF LOAD BALANCING =============== 23677.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23677.6 LDB: ============= START OF LOAD BALANCING ============== 23678 LDB: Largest compute 113 load 0.042393 is 12.8% of average load 0.330991 LDB: Average compute 0.012455 is 3.8% of average load 0.330991 LDB: TIME 23678 LOAD: AVG 0.330991 MAX 0.353456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23678 LOAD: AVG 0.330991 MAX 0.353456 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23678 LOAD: AVG 0.330991 MAX 0.35011 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23678 LDB: =============== DONE WITH MIGRATION ================ 23678 Info: useSync: 1 useProxySync: 0 PRESSURE: 41129000 53.9131 -108.189 -172.815 -108.189 315.694 342.388 -172.815 342.388 -97.071 GPRESSURE: 41129000 83.0103 -38.0577 -6.40729 -178.86 315.9 205.378 -271.983 280.723 -51.6722 PRESSAVG: 41129000 7.74604 -14.51 -6.06218 -14.51 28.9616 -3.90573 -6.06218 -3.90573 15.0212 GPRESSAVG: 41129000 8.27988 -13.4602 -6.02681 -14.9398 28.5678 -4.51469 -5.21501 -2.87426 16.3617 TIMING: 41129000 CPU: 23676.4, 0.00964547/step Wall: 23676.4, 0.00964547/step, 23.7681 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41129000 1901.1191 10495.5511 6824.2172 92.0071 -81744.3762 763.6107 0.0000 0.0000 24594.0317 -37073.8393 312.5442 -61667.8710 -36885.8606 310.0673 90.8453 115.7459 350484.1586 17.2429 17.7365 PRESSURE: 41129500 -272.391 54.3048 316.317 54.3048 -117.97 181.682 316.317 181.682 -152.134 GPRESSURE: 41129500 -241.508 -76.6185 273.883 -0.972468 -104.946 172.872 262.592 38.3644 -143.846 PRESSAVG: 41129500 -37.6268 -7.4532 3.65847 -7.4532 27.5 40.8577 3.65847 40.8577 15.1244 GPRESSAVG: 41129500 -39.3066 -9.2925 4.84039 -6.58253 26.159 43.0529 4.22683 40.7922 15.0392 TIMING: 41129500 CPU: 23681.1, 0.00955756/step Wall: 23681.1, 0.00955756/step, 23.5501 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41129500 1859.0600 10369.3421 6886.6742 73.1168 -81428.1682 649.9178 0.0000 0.0000 24511.5155 -37078.5419 311.4955 -61590.0573 -36898.0057 310.1932 -180.8315 -163.4334 350825.7393 1.6659 0.6305 PRESSURE: 41130000 -103.968 175.591 83.1679 175.591 -148.969 188.666 83.1679 188.666 209.321 GPRESSURE: 41130000 -220.736 149.843 67.6164 -84.5929 92.7678 151.488 81.0106 -63.095 183.712 PRESSAVG: 41130000 -54.7955 -66.6005 2.50186 -66.6005 19.5 -48.2495 2.50186 -48.2495 7.23133 GPRESSAVG: 41130000 -55.1568 -66.6091 2.63803 -67.9729 18.1818 -47.8859 2.48693 -49.7757 7.28433 TIMING: 41130000 CPU: 23686, 0.00963018/step Wall: 23686, 0.00963018/step, 23.7277 hours remaining, 3914.511719 MB of memory 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 1905.0101 10341.5267 6861.0041 104.8717 -81422.0801 643.6219 0.0000 0.0000 24522.8566 -37043.1890 311.6397 -61566.0456 -36863.7832 310.2739 -14.5388 18.5812 348818.3077 -9.3547 -9.8969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41130000 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: 41130500 82.4617 -141.404 -212.171 -141.404 11.5624 349.398 -212.171 349.398 -310.141 GPRESSURE: 41130500 27.7642 -338.536 -46.741 16.7012 -7.41405 349.306 -175.099 384.936 -179.365 PRESSAVG: 41130500 -92.3056 -26.1723 -9.35996 -26.1723 70.8894 44.6704 -9.35996 44.6704 2.27751 GPRESSAVG: 41130500 -92.0542 -26.6865 -11.6283 -24.7491 70.3612 44.3174 -7.36366 44.4996 1.76393 TIMING: 41130500 CPU: 23690.8, 0.00969478/step Wall: 23690.8, 0.00969478/step, 23.8855 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41130500 1873.1654 10463.7297 6865.1260 84.7826 -81384.9053 667.2288 0.0000 0.0000 24482.0277 -36948.8451 311.1208 -61430.8729 -36767.3139 310.8917 -72.0391 -53.0049 349813.4411 -6.3796 -6.6430 LDB: ============= START OF LOAD BALANCING ============== 23693 LDB: ============== END OF LOAD BALANCING =============== 23693 LDB: =============== DONE WITH MIGRATION ================ 23693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23693.4 LDB: Largest compute 2466 load 0.042973 is 13.0% of average load 0.330167 LDB: Average compute 0.012471 is 3.8% of average load 0.330167 LDB: TIME 23693.4 LOAD: AVG 0.330167 MAX 0.358039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23693.4 LOAD: AVG 0.330167 MAX 0.358039 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23693.4 LOAD: AVG 0.330167 MAX 0.349657 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23693.4 LDB: =============== DONE WITH MIGRATION ================ 23693.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41131000 81.0491 129.513 180.67 129.513 -325.419 11.0754 180.67 11.0754 -385.226 GPRESSURE: 41131000 -37.7409 287.543 248.802 51.2904 -235.334 35.6493 187.396 -37.9256 -308.468 PRESSAVG: 41131000 -74.5749 -53.7864 18.4867 -53.7864 102.353 62.175 18.4867 62.175 18.505 GPRESSAVG: 41131000 -73.4163 -53.5591 18.2325 -52.1124 103.954 63.6607 18.4362 62.6996 18.8097 TIMING: 41131000 CPU: 23695.6, 0.00969111/step Wall: 23695.6, 0.00969111/step, 23.8751 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41131000 1862.8418 10414.1031 6865.1653 86.0076 -81289.8272 638.5814 0.0000 0.0000 24426.1067 -36997.0213 310.4101 -61423.1280 -36822.7624 310.7193 -209.8652 -193.8477 350252.2429 15.4276 16.4491 PRESSURE: 41131500 47.5878 -68.1001 36.7393 -68.1001 -185.613 -237.454 36.7393 -237.454 387.008 GPRESSURE: 41131500 -46.9175 -154.134 -49.3315 -38.0208 -32.9062 -77.8975 42.7392 -177.453 372.706 PRESSAVG: 41131500 -49.9233 -95.2629 -22.2201 -95.2629 41.7412 48.5583 -22.2201 48.5583 35.5816 GPRESSAVG: 41131500 -49.7492 -95.3841 -21.0839 -94.4619 42.3864 46.9458 -22.1761 49.4341 35.6562 TIMING: 41131500 CPU: 23700.5, 0.00963845/step Wall: 23700.5, 0.00963846/step, 23.7441 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41131500 1850.8121 10344.7478 6872.0493 81.4777 -81228.8445 630.8328 0.0000 0.0000 24359.1541 -37089.7706 309.5593 -61448.9247 -36904.3885 309.4685 82.9941 97.6274 351206.6755 9.1332 9.4311 PRESSURE: 41132000 -230.986 106.213 51.4981 106.213 166.894 -297.971 51.4981 -297.971 -180.813 GPRESSURE: 41132000 -183.607 -27.3153 100.111 84.6326 146.723 -228.604 53.6563 -298.105 -162.618 PRESSAVG: 41132000 -16.1993 -6.82573 -87.3442 -6.82573 -28.171 65.134 -87.3442 65.134 13.5666 GPRESSAVG: 41132000 -16.3351 -4.39995 -88.6485 -6.92504 -27.8795 65.5126 -88.1809 63.2174 11.5963 TIMING: 41132000 CPU: 23705.3, 0.00968398/step Wall: 23705.3, 0.00968398/step, 23.8549 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41132000 1915.1103 10556.3886 6874.0922 89.8065 -81040.8864 361.7858 0.0000 0.0000 24224.5294 -37019.1736 307.8485 -61243.7030 -36853.1587 310.3766 -81.6349 -66.5005 351219.6316 -10.2679 -10.8728 LDB: ============= START OF LOAD BALANCING ============== 23708.5 LDB: ============== END OF LOAD BALANCING =============== 23708.5 LDB: =============== DONE WITH MIGRATION ================ 23708.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23708.8 LDB: Largest compute 2466 load 0.043357 is 13.2% of average load 0.329555 LDB: Average compute 0.012468 is 3.8% of average load 0.329555 LDB: TIME 23708.8 LOAD: AVG 0.329555 MAX 0.353576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23708.8 LOAD: AVG 0.329555 MAX 0.353576 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23708.8 LOAD: AVG 0.329555 MAX 0.34902 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23708.8 LDB: =============== DONE WITH MIGRATION ================ 23708.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41132500 160.255 -23.541 -163.556 -23.541 779.502 -72.0756 -163.556 -72.0756 -33.7087 GPRESSURE: 41132500 179.344 -14.0703 -167.972 -22.8254 789.573 141.241 -147.103 -4.68646 -18.9695 PRESSAVG: 41132500 -29.5602 46.5911 29.0836 46.5911 18.3474 35.9418 29.0836 35.9418 -16.8317 GPRESSAVG: 41132500 -28.9892 46.5256 28.7228 48.2339 16.9285 33.4603 30.3508 37.1676 -18.3442 TIMING: 41132500 CPU: 23710.1, 0.00964401/step Wall: 23710.1, 0.00964401/step, 23.7551 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41132500 1882.8472 10294.0015 6945.4833 92.5585 -81240.1153 555.9657 0.0000 0.0000 24391.0754 -37078.1837 309.9650 -61469.2591 -36908.9332 309.9674 302.0162 316.6492 350688.1470 -9.3482 -10.1349 PRESSURE: 41133000 245.539 120.754 600.732 120.754 -135.279 -221.47 600.732 -221.47 -155.98 GPRESSURE: 41133000 278.795 114.079 416.705 65.3985 -74.6765 -287.281 467.656 -164.088 -103.664 PRESSAVG: 41133000 -39.3971 11.8619 -2.37466 11.8619 87.472 -24.8129 -2.37466 -24.8129 25.937 GPRESSAVG: 41133000 -38.8973 9.69341 -2.6263 13.7194 86.6319 -23.6185 -2.71026 -24.4643 26.2923 TIMING: 41133000 CPU: 23714.9, 0.00960971/step Wall: 23714.9, 0.00960971/step, 23.6692 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41133000 1898.0150 10562.4917 6872.8254 90.2214 -81221.5649 583.0159 0.0000 0.0000 24365.7708 -36849.2247 309.6434 -61214.9954 -36669.4540 310.0877 -15.2402 33.4850 350837.9512 24.6706 24.6756 PRESSURE: 41133500 170.29 -164.885 313.243 -164.885 -60.1898 -272.449 313.243 -272.449 -176.656 GPRESSURE: 41133500 249.066 -138.56 274.198 -81.6351 -66.0552 -267.565 113.555 -131.412 -167.537 PRESSAVG: 41133500 -85.6774 -9.0009 58.8403 -9.0009 21.1217 32.5273 58.8403 32.5273 -4.83846 GPRESSAVG: 41133500 -85.7198 -8.36466 59.0896 -7.21992 22.6504 30.657 59.0005 28.9742 -5.06879 TIMING: 41133500 CPU: 23719.8, 0.00966872/step Wall: 23719.8, 0.00966872/step, 23.8133 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41133500 1913.6854 10576.4905 6873.0953 86.7913 -81102.6292 579.9792 0.0000 0.0000 24271.1921 -36801.3954 308.4415 -61072.5875 -36631.1486 310.6463 -22.1855 5.1580 352660.4276 -23.1314 -22.7127 LDB: ============= START OF LOAD BALANCING ============== 23723.9 LDB: ============== END OF LOAD BALANCING =============== 23723.9 LDB: =============== DONE WITH MIGRATION ================ 23723.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23724.3 LDB: Largest compute 77 load 0.047302 is 14.4% of average load 0.329403 LDB: Average compute 0.012431 is 3.8% of average load 0.329403 LDB: TIME 23724.3 LOAD: AVG 0.329403 MAX 0.349852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23724.3 LOAD: AVG 0.329403 MAX 0.349852 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23724.3 LOAD: AVG 0.329403 MAX 0.347869 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23724.3 LDB: =============== DONE WITH MIGRATION ================ 23724.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41134000 17.6375 -65.1631 -44.4626 -65.1631 -320.825 -4.55357 -44.4626 -4.55357 -3.89165 GPRESSURE: 41134000 -73.899 -262.995 24.5886 22.0833 -242.5 126.218 -3.4633 -143.196 64.0641 PRESSAVG: 41134000 -40.4 9.25319 -36.5573 9.25319 76.3316 17.933 -36.5573 17.933 5.74979 GPRESSAVG: 41134000 -39.7364 8.21469 -35.9727 8.36481 76.6558 18.6131 -35.2337 19.8135 6.00814 TIMING: 41134000 CPU: 23724.6, 0.00970343/step Wall: 23724.6, 0.00970343/step, 23.8974 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41134000 1895.3198 10468.8602 6896.0463 97.4154 -81306.0334 487.0974 0.0000 0.0000 24579.2662 -36882.0281 312.3565 -61461.2943 -36682.5313 311.1491 -102.3596 -84.1115 351054.6278 13.8938 14.3092 PRESSURE: 41134500 191.182 -137.839 -24.7504 -137.839 -32.4463 -17.7604 -24.7504 -17.7604 -237.506 GPRESSURE: 41134500 50.7176 -276.07 -20.032 -144.075 88.6516 71.0784 52.7136 96.1324 -180.949 PRESSAVG: 41134500 -123.8 10.3058 -28.0559 10.3058 107.155 39.6006 -28.0559 39.6006 -36.4422 GPRESSAVG: 41134500 -122.349 12.5104 -29.1611 10.0805 106.103 37.9775 -24.4637 39.7139 -36.9777 TIMING: 41134500 CPU: 23729.4, 0.00958171/step Wall: 23729.4, 0.00958171/step, 23.5963 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41134500 1952.8485 10374.4263 6870.0621 102.1281 -81424.2227 606.7956 0.0000 0.0000 24463.8028 -37054.1593 310.8892 -61517.9621 -36868.1017 310.8738 -26.2567 -13.8598 350319.7210 -17.6957 -17.7412 WRITING COORDINATES TO DCD FILE AT STEP 41135000 WRITING COORDINATES TO RESTART FILE AT STEP 41135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41135000 -130.994 172.196 478.847 172.196 -52.5747 190.355 478.847 190.355 -28.5516 GPRESSURE: 41135000 58.8112 146.065 453.615 261.797 -14.9062 247.309 350.915 3.79555 -147.388 PRESSAVG: 41135000 -33.1609 34.1513 -16.4139 34.1513 31.1321 -7.85014 -16.4139 -7.85014 -6.3307 GPRESSAVG: 41135000 -34.0782 32.7281 -15.826 31.9033 30.7122 -7.82746 -16.9044 -5.65801 -8.0146 TIMING: 41135000 CPU: 23734.2, 0.00960777/step Wall: 23734.2, 0.00960777/step, 23.6591 hours remaining, 3914.511719 MB of memory 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 1923.4836 10319.4852 6822.8800 92.1179 -81611.6794 827.2369 0.0000 0.0000 24449.5100 -37176.9658 310.7076 -61626.4759 -36994.1853 310.6196 -70.7066 -34.4944 351331.1015 -2.7865 -3.7935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41135000 WRITING VELOCITIES TO RESTART FILE AT STEP 41135000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23739.3 LDB: ============== END OF LOAD BALANCING =============== 23739.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23739.3 LDB: ============= START OF LOAD BALANCING ============== 23739.6 LDB: Largest compute 77 load 0.042452 is 12.9% of average load 0.328606 LDB: Average compute 0.012409 is 3.8% of average load 0.328606 LDB: TIME 23739.6 LOAD: AVG 0.328606 MAX 0.351193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23739.6 LOAD: AVG 0.328606 MAX 0.351193 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23739.6 LOAD: AVG 0.328606 MAX 0.346193 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23739.6 LDB: =============== DONE WITH MIGRATION ================ 23739.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41135500 -465.998 -68.2706 44.8902 -68.2706 35.7529 143.923 44.8902 143.923 -624.278 GPRESSURE: 41135500 -406.598 -119.021 135.752 -248.544 -107.579 273.203 236.874 29.678 -413.624 PRESSAVG: 41135500 16.8282 6.39381 29.3884 6.39381 71.525 3.95592 29.3884 3.95592 -8.81653 GPRESSAVG: 41135500 16.7783 5.06195 28.6882 7.86192 73.3464 3.61697 29.4492 1.86221 -7.58756 TIMING: 41135500 CPU: 23739, 0.00952607/step Wall: 23739, 0.00952607/step, 23.4566 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41135500 1893.8062 10314.4930 6909.1379 95.6620 -81426.0816 578.4406 0.0000 0.0000 24376.5063 -37258.0357 309.7798 -61634.5419 -37063.7282 309.8649 -351.5076 -309.2672 351553.4067 26.5122 27.5124 PRESSURE: 41136000 -355.763 40.0372 158.406 40.0372 -284.272 -268.875 158.406 -268.875 -149.68 GPRESSURE: 41136000 -348.72 146.74 225.742 95.6347 -290.516 -180.089 17.6068 -193.683 -67.7294 PRESSAVG: 41136000 5.10202 23.5775 61.1687 23.5775 -0.660482 59.4273 61.1687 59.4273 -19.7316 GPRESSAVG: 41136000 6.05617 24.1532 60.0033 23.8207 -0.23448 60.4979 60.267 58.918 -20.5181 TIMING: 41136000 CPU: 23743.8, 0.00957637/step Wall: 23743.8, 0.00957637/step, 23.5791 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41136000 1910.8793 10343.1497 6830.1543 89.4255 -81358.5233 617.6665 0.0000 0.0000 24335.3549 -37231.8930 309.2569 -61567.2479 -37060.4409 309.4701 -263.2383 -235.6549 351057.2089 -5.0967 -4.8988 PRESSURE: 41136500 -382.939 168.106 161.069 168.106 -416.472 124.396 161.069 124.396 -545.783 GPRESSURE: 41136500 -280.188 102.166 241.894 167.015 -523.94 123.075 47.5344 28.246 -522.828 PRESSAVG: 41136500 26.9255 -26.8796 54.7503 -26.8796 19.0358 33.8576 54.7503 33.8576 0.242804 GPRESSAVG: 41136500 26.7175 -26.118 54.0404 -26.2177 20.8319 32.5031 53.6143 33.8931 -1.51319 TIMING: 41136500 CPU: 23748.6, 0.00958481/step Wall: 23748.6, 0.00958481/step, 23.5986 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41136500 1937.6861 10409.9796 6915.5004 98.7479 -81194.9345 453.6671 0.0000 0.0000 24274.5227 -37104.8306 308.4838 -61379.3532 -36927.3459 308.8385 -448.3984 -442.3186 351120.9420 15.4013 15.3454 LDB: ============= START OF LOAD BALANCING ============== 23754.6 LDB: ============== END OF LOAD BALANCING =============== 23754.6 LDB: =============== DONE WITH MIGRATION ================ 23754.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23755 LDB: Largest compute 2694 load 0.043596 is 13.3% of average load 0.328862 LDB: Average compute 0.012407 is 3.8% of average load 0.328862 LDB: TIME 23755 LOAD: AVG 0.328862 MAX 0.356773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23755 LOAD: AVG 0.328862 MAX 0.356773 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23755 LOAD: AVG 0.328862 MAX 0.348212 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23755 LDB: =============== DONE WITH MIGRATION ================ 23755 Info: useSync: 1 useProxySync: 0 PRESSURE: 41137000 479.953 127.583 190.167 127.583 20.4376 37.4839 190.167 37.4839 80.7673 GPRESSURE: 41137000 492.474 44.979 87.1528 91.5654 -6.70802 -127.474 31.8375 175.898 153.59 PRESSAVG: 41137000 87.3415 -9.70259 -5.3968 -9.70259 -49.7778 2.27351 -5.3968 2.27351 6.43012 GPRESSAVG: 41137000 87.4077 -8.65443 -6.41717 -8.89767 -50.9929 2.852 -3.26538 2.07927 9.50863 TIMING: 41137000 CPU: 23753.4, 0.00959724/step Wall: 23753.4, 0.00959724/step, 23.6279 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41137000 1931.4842 10508.9563 6854.2453 90.8958 -81547.8667 825.7201 0.0000 0.0000 24612.0978 -36724.4671 312.7737 -61336.5649 -36541.8811 310.8113 193.7193 213.1184 350938.4404 14.6646 15.3078 PRESSURE: 41137500 983.091 -306.471 -269.493 -306.471 -149.113 266.195 -269.493 266.195 -223.933 GPRESSURE: 41137500 911.24 -361.606 -178.469 -352.164 -36.8432 195.624 -104.398 78.7392 -207.707 PRESSAVG: 41137500 36.0845 -69.1141 15.5273 -69.1141 29.5732 35.1026 15.5273 35.1026 2.11165 GPRESSAVG: 41137500 36.3356 -67.8578 16.1543 -69.4049 28.7339 34.9771 15.3602 33.938 2.98183 TIMING: 41137500 CPU: 23758.1, 0.009564/step Wall: 23758.1, 0.009564/step, 23.5447 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41137500 1917.9207 10405.6690 6860.0530 98.0064 -81220.9891 625.4782 0.0000 0.0000 24447.1225 -36866.7392 310.6772 -61313.8617 -36685.9477 311.3330 203.3482 222.2301 350496.1614 22.5898 22.6838 PRESSURE: 41138000 199.252 -323.781 281.349 -323.781 316.687 186.835 281.349 186.835 214.635 GPRESSURE: 41138000 298.433 -242.473 277.728 -199.092 373.004 76.4377 174.371 68.693 72.3417 PRESSAVG: 41138000 -26.1286 -36.4986 8.01708 -36.4986 33.8507 29.7432 8.01708 29.7432 -1.40424 GPRESSAVG: 41138000 -25.671 -36.2995 8.2163 -35.7724 32.4409 30.1641 10.1286 28.0435 0.0626159 TIMING: 41138000 CPU: 23762.9, 0.00956824/step Wall: 23762.9, 0.00956824/step, 23.5538 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41138000 1922.6963 10422.4439 6909.0152 89.5993 -80994.6728 473.9245 0.0000 0.0000 24466.2080 -36710.7856 310.9198 -61176.9936 -36538.3883 310.8208 243.5247 247.9262 351629.9722 2.1060 2.2775 PRESSURE: 41138500 386.271 -91.8519 38.3638 -91.8519 715.912 -233.852 38.3638 -233.852 545.821 GPRESSURE: 41138500 520.436 -225.284 141.475 -114.548 650.657 -360.89 109.936 -207.55 563.523 PRESSAVG: 41138500 5.70474 -39.0499 30.4918 -39.0499 30.483 -28.8701 30.4918 -28.8701 -29.3079 GPRESSAVG: 41138500 4.84995 -38.0372 30.4157 -38.5697 30.2942 -29.0794 31.2238 -28.7055 -28.4475 TIMING: 41138500 CPU: 23767.7, 0.00956623/step Wall: 23767.7, 0.00956623/step, 23.5475 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41138500 1938.8567 10562.1611 6836.1932 91.0894 -81490.3960 741.7990 0.0000 0.0000 24584.9234 -36735.3733 312.4284 -61320.2967 -36559.6289 311.4508 549.3349 578.2055 349565.6033 2.2933 2.2322 LDB: ============= START OF LOAD BALANCING ============== 23769.9 LDB: ============== END OF LOAD BALANCING =============== 23769.9 LDB: =============== DONE WITH MIGRATION ================ 23769.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23770.3 LDB: Largest compute 2466 load 0.043546 is 13.2% of average load 0.329131 LDB: Average compute 0.012446 is 3.8% of average load 0.329131 LDB: TIME 23770.3 LOAD: AVG 0.329131 MAX 0.35798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23770.3 LOAD: AVG 0.329131 MAX 0.35798 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23770.3 LOAD: AVG 0.329131 MAX 0.348195 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23770.3 LDB: =============== DONE WITH MIGRATION ================ 23770.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41139000 -119.904 65.7612 238.898 65.7612 -561.664 -292.518 238.898 -292.518 106.781 GPRESSURE: 41139000 -81.5195 118.554 318.984 64.4073 -467.845 -161.704 189.064 -250.311 28.9297 PRESSAVG: 41139000 13.5031 -100.831 21.3356 -100.831 -21.8185 -24.0308 21.3356 -24.0308 4.34168 GPRESSAVG: 41139000 13.2017 -99.9379 22.4885 -103.45 -22.8092 -24.3784 19.1821 -24.9413 4.41368 TIMING: 41139000 CPU: 23772.5, 0.00963716/step Wall: 23772.5, 0.00963716/step, 23.7208 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41139000 1934.8550 10463.2831 6818.6124 82.5586 -81190.5373 501.6063 0.0000 0.0000 24515.4118 -36874.2102 311.5450 -61389.6220 -36691.1687 311.0512 -191.5955 -173.4784 352651.9302 -1.3246 -1.7313 PRESSURE: 41139500 -371.587 -356.899 -312.241 -356.899 173.565 -47.1285 -312.241 -47.1285 175.698 GPRESSURE: 41139500 -213.33 -393.203 -247.395 -338.624 46.0582 4.18709 -233.038 -10.7518 221.943 PRESSAVG: 41139500 28.5888 -9.53225 22.7079 -9.53225 -63.5773 -28.8987 22.7079 -28.8987 13.709 GPRESSAVG: 41139500 28.1576 -8.31271 21.1552 -9.79694 -62.6582 -30.027 22.6816 -29.0042 14.3715 TIMING: 41139500 CPU: 23777.3, 0.00961136/step Wall: 23777.3, 0.00961136/step, 23.6559 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41139500 1898.0981 10493.6968 6895.2353 97.8621 -80896.0262 371.2492 0.0000 0.0000 24356.8414 -36783.0433 309.5299 -61139.8847 -36600.9044 310.9853 -7.4413 18.2236 351334.2295 -7.0931 -6.7097 PRESSURE: 41140000 -305.321 178.665 -38.451 178.665 -454.855 -320.45 -38.451 -320.45 -886.36 GPRESSURE: 41140000 -294.277 190.935 26.3594 204.269 -311.094 -236.406 -4.81411 -369.897 -958.909 PRESSAVG: 41140000 4.05451 -6.48255 31.3815 -6.48255 -37.5831 -58.601 31.3815 -58.601 -6.95821 GPRESSAVG: 41140000 2.26125 -8.87637 33.0307 -6.46265 -37.7253 -58.2761 31.0654 -58.0092 -5.93212 TIMING: 41140000 CPU: 23782.1, 0.00957308/step Wall: 23782.1, 0.00957308/step, 23.5604 hours remaining, 3914.511719 MB of memory 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 1906.9879 10594.3399 6781.1602 98.7257 -81226.9055 409.8529 0.0000 0.0000 24214.1377 -37221.7012 307.7164 -61435.8389 -37042.5330 310.0990 -548.8457 -521.4266 350594.4459 -13.4956 -13.7987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41140000 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 LDB: ============= START OF LOAD BALANCING ============== 23785.3 LDB: ============== END OF LOAD BALANCING =============== 23785.3 LDB: =============== DONE WITH MIGRATION ================ 23785.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23785.7 LDB: Largest compute 2466 load 0.041319 is 12.6% of average load 0.327929 LDB: Average compute 0.012423 is 3.8% of average load 0.327929 LDB: TIME 23785.7 LOAD: AVG 0.327929 MAX 0.356013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23785.7 LOAD: AVG 0.327929 MAX 0.356013 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23785.7 LOAD: AVG 0.327929 MAX 0.347361 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23785.7 LDB: =============== DONE WITH MIGRATION ================ 23785.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41140500 -56.4104 -123.358 35.2376 -123.358 81.6453 7.50621 35.2376 7.50621 389.98 GPRESSURE: 41140500 -1.14482 -57.2999 167.173 -141.692 29.4478 38.3941 131.921 153.016 419.85 PRESSAVG: 41140500 15.904 -75.8776 -3.37336 -75.8776 19.2517 14.4624 -3.37336 14.4624 0.351136 GPRESSAVG: 41140500 15.8379 -75.7146 -5.68502 -77.109 20.0062 14.3645 -0.912895 15.6958 -0.259296 TIMING: 41140500 CPU: 23786.9, 0.00960412/step Wall: 23786.9, 0.00960412/step, 23.6355 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41140500 1954.2526 10294.9917 6851.7455 92.2957 -81416.3582 767.5078 0.0000 0.0000 24365.2807 -37090.2842 309.6372 -61455.5649 -36915.4867 309.5661 138.4049 149.3843 350891.3308 11.8356 11.8616 PRESSURE: 41141000 -481.309 492.152 136.967 492.152 -329.708 103.593 136.967 103.593 5.8251 GPRESSURE: 41141000 -487.873 295.081 -24.8407 566.239 -183.491 157.978 200.566 106.437 -77.8947 PRESSAVG: 41141000 -30.9392 9.49758 -57.4009 9.49758 66.4784 -39.0532 -57.4009 -39.0532 -14.7172 GPRESSAVG: 41141000 -31.7786 7.29053 -58.5379 11.2842 66.9629 -38.0756 -58.0288 -40.16 -13.7673 TIMING: 41141000 CPU: 23791.7, 0.00951724/step Wall: 23791.7, 0.00951724/step, 23.4203 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41141000 1975.7499 10526.6939 6806.5911 92.2147 -81417.2820 650.4414 0.0000 0.0000 24360.2464 -37005.3446 309.5732 -61365.5910 -36830.2442 309.8773 -268.3973 -249.7528 351795.0625 6.9407 7.1390 PRESSURE: 41141500 -41.1728 117.111 86.4956 117.111 350.969 67.3484 86.4956 67.3484 140.938 GPRESSURE: 41141500 -180.871 -29.5398 76.5881 150.638 422.25 102.892 193.849 27.7116 244.314 PRESSAVG: 41141500 -55.9748 -43.9741 -33.1077 -43.9741 12.4757 -47.6783 -33.1077 -47.6783 -15.6207 GPRESSAVG: 41141500 -56.1077 -42.9755 -32.4546 -44.656 13.6231 -48.7362 -35.2839 -48.594 -15.4841 TIMING: 41141500 CPU: 23796.5, 0.00957504/step Wall: 23796.5, 0.00957504/step, 23.5612 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41141500 1894.3316 10453.5068 6882.6648 86.1320 -81449.7359 614.9994 0.0000 0.0000 24375.8707 -37142.2308 309.7717 -61518.1015 -36977.2905 309.8640 150.2448 161.8977 350139.4916 -19.7066 -19.3229 LDB: ============= START OF LOAD BALANCING ============== 23800.6 LDB: ============== END OF LOAD BALANCING =============== 23800.6 LDB: =============== DONE WITH MIGRATION ================ 23800.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23801 LDB: Largest compute 2463 load 0.047717 is 14.5% of average load 0.330206 LDB: Average compute 0.012454 is 3.8% of average load 0.330206 LDB: TIME 23801 LOAD: AVG 0.330206 MAX 0.35652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23801 LOAD: AVG 0.330206 MAX 0.35652 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23801 LOAD: AVG 0.330206 MAX 0.349093 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23801 LDB: =============== DONE WITH MIGRATION ================ 23801 Info: useSync: 1 useProxySync: 0 PRESSURE: 41142000 313.932 -80.7157 -243.695 -80.7157 -347.143 -326.307 -243.695 -326.307 -97.4922 GPRESSURE: 41142000 177.826 -162.941 -350.216 -79.7154 -319.575 -337.535 -227.486 -287.766 143.623 PRESSAVG: 41142000 -11.3039 -80.0127 -28.5804 -80.0127 18.8671 30.1672 -28.5804 30.1672 33.6592 GPRESSAVG: 41142000 -12.0767 -79.0472 -28.8452 -81.3772 19.0286 30.3172 -27.2226 30.9215 33.2261 TIMING: 41142000 CPU: 23801.3, 0.00970482/step Wall: 23801.3, 0.00970482/step, 23.8792 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41142000 1941.4807 10442.4602 6933.3624 78.5582 -81325.4023 645.6890 0.0000 0.0000 24339.2872 -36944.5647 309.3068 -61283.8519 -36777.9247 309.4617 -43.5679 0.6245 349019.2159 13.7408 13.3927 PRESSURE: 41142500 607.136 115.964 -165.432 115.964 224.7 -218.235 -165.432 -218.235 -206.981 GPRESSURE: 41142500 556.453 104.416 -80.2974 315.636 316.192 -294.935 -214.38 65.955 -175.88 PRESSAVG: 41142500 17.4053 -55.5484 -52.4279 -55.5484 -59.259 -23.5831 -52.4279 -23.5831 7.88159 GPRESSAVG: 41142500 16.6985 -54.3114 -51.3557 -54.9966 -59.6548 -24.9002 -53.1613 -23.7299 6.79872 TIMING: 41142500 CPU: 23806.1, 0.00959692/step Wall: 23806.1, 0.00959692/step, 23.6124 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41142500 1907.4579 10325.8368 6881.3246 96.6259 -81485.3149 797.0322 0.0000 0.0000 24446.0953 -37030.9422 310.6642 -61477.0375 -36850.0215 310.9495 208.2849 232.2549 350236.0128 -11.3240 -12.0525 PRESSURE: 41143000 185.038 47.9391 40.3894 47.9391 -251.203 -99.2102 40.3894 -99.2102 -260.197 GPRESSURE: 41143000 131.906 56.8122 -123.011 38.8341 -4.34509 -89.5016 -81.0038 -125.655 -302.338 PRESSAVG: 41143000 -45.6215 -21.2733 16.8335 -21.2733 31.0249 -56.6884 16.8335 -56.6884 11.8696 GPRESSAVG: 41143000 -43.8225 -23.1121 17.742 -20.1527 31.3024 -57.9542 16.2049 -56.4466 10.2994 TIMING: 41143000 CPU: 23810.9, 0.00956345/step Wall: 23810.9, 0.00956345/step, 23.5287 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41143000 1880.2545 10350.6172 6864.7239 96.5636 -81328.8211 669.2445 0.0000 0.0000 24441.0815 -37026.3359 310.6004 -61467.4174 -36847.7048 310.8543 -108.7872 -58.2590 351543.2530 -0.9090 -0.7402 LDB: ============= START OF LOAD BALANCING ============== 23815.9 LDB: ============== END OF LOAD BALANCING =============== 23815.9 LDB: =============== DONE WITH MIGRATION ================ 23815.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23816.3 LDB: Largest compute 2570 load 0.044011 is 13.4% of average load 0.329214 LDB: Average compute 0.012462 is 3.8% of average load 0.329214 LDB: TIME 23816.3 LOAD: AVG 0.329214 MAX 0.35466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23816.3 LOAD: AVG 0.329214 MAX 0.35466 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23816.3 LOAD: AVG 0.329214 MAX 0.348216 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23816.3 LDB: =============== DONE WITH MIGRATION ================ 23816.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41143500 503.46 119.555 275.272 119.555 -68.9898 39.3664 275.272 39.3664 -345.087 GPRESSURE: 41143500 531.69 46.2374 168.656 94.1933 -72.9305 -98.9358 241.775 111.675 -348.24 PRESSAVG: 41143500 46.7544 38.6359 -24.9873 38.6359 -74.5907 -35.924 -24.9873 -35.924 -35.2282 GPRESSAVG: 41143500 48.1696 38.5267 -26.8596 39.8538 -73.4625 -34.9218 -24.4375 -35.3522 -34.6449 TIMING: 41143500 CPU: 23815.7, 0.00956128/step Wall: 23815.7, 0.00956128/step, 23.5221 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41143500 1895.5187 10478.3194 6862.2427 80.4732 -81518.4050 805.3621 0.0000 0.0000 24213.8856 -37182.6033 307.7132 -61396.4889 -37006.8965 309.1013 29.7944 36.8400 350121.6946 -21.0215 -19.9793 PRESSURE: 41144000 742.501 300.842 -220.357 300.842 428.535 -1.85327 -220.357 -1.85327 582.007 GPRESSURE: 41144000 774.918 176.782 -329.677 171.565 411.89 44.6579 -255.905 5.66735 591.163 PRESSAVG: 41144000 2.32945 -13.5267 -23.7228 -13.5267 -7.25102 3.36627 -23.7228 3.36627 2.28281 GPRESSAVG: 41144000 2.24773 -14.554 -23.4831 -12.5523 -7.29947 3.81006 -24.4698 4.00362 2.19058 TIMING: 41144000 CPU: 23820.6, 0.00976607/step Wall: 23820.6, 0.00976608/step, 24.0245 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41144000 1884.8480 10402.4361 6867.5264 90.5392 -81821.3330 1013.8984 0.0000 0.0000 24181.1660 -37380.9188 307.2974 -61562.0848 -37210.2808 308.2655 584.3476 592.6569 349559.0674 -0.8796 -0.9537 PRESSURE: 41144500 -655.635 50.7505 -83.5538 50.7505 -79.0587 45.7946 -83.5538 45.7946 276.22 GPRESSURE: 41144500 -581.371 7.20021 -10.4993 -0.423327 -143.413 28.2652 -180.466 2.67777 314.896 PRESSAVG: 41144500 -16.3681 6.49085 -4.54537 6.49085 71.6991 -5.1943 -4.54537 -5.1943 -9.3174 GPRESSAVG: 41144500 -16.58 7.57594 -3.29297 5.73871 72.0475 -3.61114 -2.49141 -6.23101 -8.69102 TIMING: 41144500 CPU: 23825.4, 0.00974205/step Wall: 23825.4, 0.00974205/step, 23.9641 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41144500 1926.7713 10488.3493 6869.4447 84.8919 -81766.0393 733.4586 0.0000 0.0000 24420.3732 -37242.7503 310.3373 -61663.1235 -37060.9206 308.9991 -152.8245 -136.6293 350079.9788 15.3379 15.5922 LDB: ============= START OF LOAD BALANCING ============== 23831.5 LDB: ============== END OF LOAD BALANCING =============== 23831.5 LDB: =============== DONE WITH MIGRATION ================ 23831.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23831.9 LDB: Largest compute 2463 load 0.042500 is 12.8% of average load 0.331760 LDB: Average compute 0.012506 is 3.8% of average load 0.331760 LDB: TIME 23831.9 LOAD: AVG 0.33176 MAX 0.36235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23831.9 LOAD: AVG 0.33176 MAX 0.36235 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23831.9 LOAD: AVG 0.33176 MAX 0.350919 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23831.9 LDB: =============== DONE WITH MIGRATION ================ 23831.9 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 -478.674 -99.693 -324.313 -99.693 370.692 -72.4932 -324.313 -72.4932 -56.8976 GPRESSURE: 41145000 -380.219 -45.8141 -326.201 -316.733 314.06 -96.1585 -243.306 -103.857 -33.2236 PRESSAVG: 41145000 -10.9519 -82.8113 -35.9484 -82.8113 26.4631 -37.1116 -35.9484 -37.1116 30.6099 GPRESSAVG: 41145000 -10.8852 -82.7431 -36.5576 -83.2946 25.9242 -36.5871 -35.9699 -35.0138 32.1868 TIMING: 41145000 CPU: 23830.3, 0.00969427/step Wall: 23830.3, 0.00969427/step, 23.8452 hours remaining, 3914.511719 MB of memory 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 1906.5715 10419.8154 6877.4273 100.7623 -81180.9507 476.0691 0.0000 0.0000 24358.2349 -37042.0702 309.5476 -61400.3052 -36865.8124 309.6495 -54.9598 -33.1274 350076.3342 15.3737 15.7419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41145000 PRESSURE: 41145500 132.229 112.421 -209.576 112.421 -247.387 131.512 -209.576 131.512 -474.215 GPRESSURE: 41145500 95.0637 140.25 -68.721 215.11 -289.114 121.545 -188.953 -238.369 -352.588 PRESSAVG: 41145500 2.91236 -12.7263 -33.9847 -12.7263 23.9 -28.7224 -33.9847 -28.7224 8.14958 GPRESSAVG: 41145500 3.46283 -13.3978 -33.8981 -12.482 23.4465 -29.1552 -35.5567 -27.9819 7.64132 TIMING: 41145500 CPU: 23835.1, 0.00960133/step Wall: 23835.1, 0.00960132/step, 23.6153 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41145500 1937.4766 10566.0784 6871.2466 83.0135 -81336.8762 642.8438 0.0000 0.0000 24519.6285 -36716.5887 311.5986 -61236.2172 -36549.1023 311.2719 -196.4580 -182.2127 351163.8637 11.6540 11.5169 PRESSURE: 41146000 -737.675 170.873 95.6157 170.873 13.7964 -85.9906 95.6157 -85.9906 119.39 GPRESSURE: 41146000 -683.538 19.5515 89.0414 394.566 0.805484 -18.5702 64.7977 -386.524 192.899 PRESSAVG: 41146000 6.834 -39.5593 -50.4973 -39.5593 -3.52308 -38.8485 -50.4973 -38.8485 -28.1226 GPRESSAVG: 41146000 6.5734 -41.7154 -50.5343 -38.6912 -4.28813 -37.7384 -51.4992 -37.8668 -27.8415 TIMING: 41146000 CPU: 23839.9, 0.0095804/step Wall: 23839.9, 0.0095804/step, 23.5625 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41146000 1973.5488 10521.1506 6851.9557 82.8263 -81146.5084 500.8554 0.0000 0.0000 24422.1957 -36793.9757 310.3604 -61216.1714 -36616.0544 310.3914 -201.4965 -163.2781 352286.3950 -8.2705 -8.5187 PRESSURE: 41146500 215.08 -87.2699 -30.6689 -87.2699 154.587 166.896 -30.6689 166.896 -315.651 GPRESSURE: 41146500 236.251 7.91164 25.1215 -15.9907 171.33 242.462 -35.4702 17.7202 -254.127 PRESSAVG: 41146500 -74.2439 -10.0207 -7.69499 -10.0207 30.2829 3.47286 -7.69499 3.47286 -6.25242 GPRESSAVG: 41146500 -74.3027 -8.2099 -5.8761 -11.0417 29.3227 1.6881 -7.96889 4.06449 -5.05304 TIMING: 41146500 CPU: 23844.7, 0.00956942/step Wall: 23844.7, 0.00956942/step, 23.5341 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41146500 1888.2228 10303.6334 6851.4052 66.5399 -81420.2478 586.9751 0.0000 0.0000 24258.6274 -37464.8440 308.2818 -61723.4714 -37290.5316 309.1769 18.0050 51.1512 350828.5079 -16.7378 -16.6777 LDB: ============= START OF LOAD BALANCING ============== 23846.8 LDB: ============== END OF LOAD BALANCING =============== 23846.8 LDB: =============== DONE WITH MIGRATION ================ 23846.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23847.2 LDB: Largest compute 2557 load 0.044511 is 13.5% of average load 0.330790 LDB: Average compute 0.012444 is 3.8% of average load 0.330790 LDB: TIME 23847.2 LOAD: AVG 0.33079 MAX 0.361385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23847.2 LOAD: AVG 0.33079 MAX 0.361385 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23847.2 LOAD: AVG 0.33079 MAX 0.348836 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23847.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23847.2 PRESSURE: 41147000 -151.125 54.5637 261.618 54.5637 -123.627 -48.8275 261.618 -48.8275 -84.3559 GPRESSURE: 41147000 -180.977 183.04 297.3 33.7314 -144.646 -180.916 413.016 -118.301 -46.3594 PRESSAVG: 41147000 14.3218 -34.9816 23.8235 -34.9816 30.2626 -5.01667 23.8235 -5.01667 -2.62006 GPRESSAVG: 41147000 14.9749 -34.9265 23.1562 -34.5202 30.6298 -5.49153 24.5458 -4.62798 -2.40984 TIMING: 41147000 CPU: 23849.5, 0.00965792/step Wall: 23849.5, 0.00965792/step, 23.7504 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41147000 1863.4295 10307.0635 6869.2650 79.0434 -81200.7913 531.8817 0.0000 0.0000 24249.9935 -37300.1147 308.1721 -61550.1082 -37126.4623 308.2432 -119.7025 -123.9941 350161.6198 13.9881 14.3983 PRESSURE: 41147500 -7.93041 -44.7894 -170.299 -44.7894 -465.474 354.281 -170.299 354.281 720.293 GPRESSURE: 41147500 -77.0532 79.8789 -123.691 -191.028 -368.098 462.265 -310.272 191.481 723.993 PRESSAVG: 41147500 -16.9207 -41.8316 -3.437 -41.8316 30.7304 -19.8222 -3.437 -19.8222 13.4071 GPRESSAVG: 41147500 -15.6188 -41.5066 -3.67152 -41.3909 29.6039 -18.827 -5.36513 -22.3043 14.3851 TIMING: 41147500 CPU: 23854.3, 0.00957774/step Wall: 23854.3, 0.00957774/step, 23.5519 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41147500 1870.3605 10271.4083 6868.6995 77.3451 -81342.4454 552.5146 0.0000 0.0000 24332.5533 -37369.5641 309.2213 -61702.1173 -37193.3744 308.6717 82.2962 92.9474 350231.0292 9.0723 9.4567 PRESSURE: 41148000 -23.0013 116.189 -128.838 116.189 231.645 -196.248 -128.838 -196.248 75.7095 GPRESSURE: 41148000 12.3738 192.151 -48.2464 51.7872 210.271 -296.387 -296.678 -207.392 103.173 PRESSAVG: 41148000 -17.6496 -37.6051 15.7544 -37.6051 28.2906 -50.0286 15.7544 -50.0286 -14.4887 GPRESSAVG: 41148000 -16.6412 -36.5832 15.29 -38.9016 29.265 -50.2691 17.0965 -49.3675 -14.0398 TIMING: 41148000 CPU: 23859, 0.00952513/step Wall: 23859, 0.00952513/step, 23.4212 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41148000 1856.8089 10496.5175 6853.8201 93.1183 -81393.4089 715.7457 0.0000 0.0000 24213.5316 -37163.8668 307.7087 -61377.3984 -36992.5231 308.1402 94.7844 108.6062 352306.1795 -1.2826 -0.4720 LDB: ============= START OF LOAD BALANCING ============== 23862.2 LDB: ============== END OF LOAD BALANCING =============== 23862.2 LDB: =============== DONE WITH MIGRATION ================ 23862.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23862.6 LDB: Largest compute 2557 load 0.043007 is 13.1% of average load 0.329076 LDB: Average compute 0.012438 is 3.8% of average load 0.329076 LDB: TIME 23862.6 LOAD: AVG 0.329076 MAX 0.356718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23862.6 LOAD: AVG 0.329076 MAX 0.356718 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23862.6 LOAD: AVG 0.329076 MAX 0.348041 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23862.6 LDB: =============== DONE WITH MIGRATION ================ 23862.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41148500 245.839 146.41 128.986 146.41 78.0426 158.709 128.986 158.709 -521.136 GPRESSURE: 41148500 282.134 235.599 -136.754 1.99362 93.1283 286.391 229.511 78.8941 -537.123 PRESSAVG: 41148500 -62.9193 -53.03 -37.7051 -53.03 -31.4464 -51.7926 -37.7051 -51.7926 -26.4859 GPRESSAVG: 41148500 -61.8823 -52.3413 -40.1503 -53.2154 -30.7611 -51.5886 -35.2463 -52.4795 -27.2199 TIMING: 41148500 CPU: 23863.8, 0.00961232/step Wall: 23863.8, 0.00961232/step, 23.6343 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41148500 1898.5477 10478.9848 6866.2867 93.1465 -81592.5667 769.8320 0.0000 0.0000 24372.0195 -37113.7495 309.7228 -61485.7691 -36935.9360 309.4756 -65.7516 -53.9537 350581.6944 -40.2839 -39.9545 PRESSURE: 41149000 396.725 -78.0191 139.726 -78.0191 -268.475 -31.1346 139.726 -31.1346 350.574 GPRESSURE: 41149000 401.806 -50.5039 75.8043 -216.692 -145.315 -53.7352 151.939 -69.5866 290.512 PRESSAVG: 41149000 51.1645 -71.8588 5.10488 -71.8588 -57.1392 78.6966 5.10488 78.6966 7.03803 GPRESSAVG: 41149000 53.1014 -72.7529 5.69013 -69.9703 -57.19 77.8132 4.12813 79.95 7.5378 TIMING: 41149000 CPU: 23868.7, 0.009616/step Wall: 23868.7, 0.009616/step, 23.642 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41149000 1870.2183 10381.1668 6899.8279 87.2115 -81585.2117 730.5831 0.0000 0.0000 24273.5264 -37342.6777 308.4711 -61616.2041 -37154.8840 308.8043 159.6081 182.3342 351079.2572 0.3544 1.1497 PRESSURE: 41149500 -602.177 -96.8646 564.547 -96.8646 -326.064 153.73 564.547 153.73 -180.768 GPRESSURE: 41149500 -579.656 124.676 630.27 101.388 -335.455 150.858 314.04 229.385 -182.171 PRESSAVG: 41149500 42.1184 -59.3677 -86.1699 -59.3677 -10.8925 41.4872 -86.1699 41.4872 39.5098 GPRESSAVG: 41149500 40.9363 -56.4443 -84.9985 -59.8181 -11.102 41.4945 -86.8085 38.9597 39.3569 TIMING: 41149500 CPU: 23873.5, 0.00961992/step Wall: 23873.5, 0.00961992/step, 23.6503 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41149500 1895.5563 10448.8656 6879.5471 89.5642 -81814.7905 823.4329 0.0000 0.0000 24423.2998 -37254.5246 310.3745 -61677.8244 -37070.4040 309.4137 -369.6698 -365.7606 351609.1786 23.5785 23.0638 LDB: ============= START OF LOAD BALANCING ============== 23877.6 LDB: ============== END OF LOAD BALANCING =============== 23877.6 LDB: =============== DONE WITH MIGRATION ================ 23877.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23878 LDB: Largest compute 2466 load 0.046960 is 14.3% of average load 0.329473 LDB: Average compute 0.012418 is 3.8% of average load 0.329473 LDB: TIME 23878 LOAD: AVG 0.329473 MAX 0.356038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23878 LOAD: AVG 0.329473 MAX 0.356038 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23878 LOAD: AVG 0.329473 MAX 0.348829 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23878 LDB: =============== DONE WITH MIGRATION ================ 23878 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 PRESSURE: 41150000 402.547 -402.455 -235.457 -402.455 244.92 237.321 -235.457 237.321 -150.961 GPRESSURE: 41150000 321.045 -432.547 -319.894 -319.91 399.413 108.428 -126.167 204.152 -203.836 PRESSAVG: 41150000 27.8492 -89.3676 8.38128 -89.3676 -59.4893 30.6826 8.38128 30.6826 18.4441 GPRESSAVG: 41150000 28.8696 -90.5557 8.09598 -90.8363 -59.575 28.715 9.57016 30.3527 17.2792 TIMING: 41150000 CPU: 23878.3, 0.00966206/step Wall: 23878.3, 0.00966206/step, 23.7526 hours remaining, 3914.511719 MB of memory 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 1954.2771 10427.7791 6835.9508 97.8291 -81501.3473 834.0179 0.0000 0.0000 24235.4311 -37116.0623 307.9870 -61351.4934 -36940.6620 309.1287 165.5021 172.2076 350264.9000 -4.3987 -4.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41150000 WRITING VELOCITIES TO RESTART FILE AT STEP 41150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41150500 4.7703 -251.752 -462.974 -251.752 418.322 66.8492 -462.974 66.8492 501.146 GPRESSURE: 41150500 0.218728 -278.01 -441.212 -282.854 591.991 213.776 -235.206 -124.342 377.714 PRESSAVG: 41150500 34.7575 -28.833 -62.1199 -28.833 -54.1886 -37.8649 -62.1199 -37.8649 -0.765217 GPRESSAVG: 41150500 35.7056 -26.4329 -61.1351 -29.4084 -54.2717 -36.2715 -62.7157 -39.2267 -0.147256 TIMING: 41150500 CPU: 23883.1, 0.00965438/step Wall: 23883.1, 0.00965438/step, 23.7324 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41150500 1906.2137 10423.3838 6849.5595 89.1065 -81544.0268 785.2381 0.0000 0.0000 24593.1853 -36897.3399 312.5334 -61490.5253 -36724.1131 310.3455 308.0793 323.3076 349900.4727 -6.7321 -6.2378 PRESSURE: 41151000 725.839 -171.022 -211.986 -171.022 -151.344 298.672 -211.986 298.672 -52.7223 GPRESSURE: 41151000 742.137 -226.667 -114.78 -196.325 57.998 381.925 -186.041 250.186 -143.961 PRESSAVG: 41151000 45.8462 -42.5264 -10.2219 -42.5264 -34.5842 12.6605 -10.2219 12.6605 -17.2723 GPRESSAVG: 41151000 46.971 -44.5546 -7.80359 -42.2244 -33.4438 13.1798 -11.7377 12.6057 -16.9969 TIMING: 41151000 CPU: 23887.9, 0.00962999/step Wall: 23887.9, 0.00962999/step, 23.6711 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41151000 1877.5322 10434.5866 6891.6441 91.7669 -81451.6703 682.9820 0.0000 0.0000 24482.5125 -36990.6461 311.1270 -61473.1586 -36809.5289 311.4502 173.9239 218.7245 350811.9279 -2.0034 -1.1566 LDB: ============= START OF LOAD BALANCING ============== 23893 LDB: ============== END OF LOAD BALANCING =============== 23893 LDB: =============== DONE WITH MIGRATION ================ 23893 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23893.4 LDB: Largest compute 77 load 0.043472 is 13.2% of average load 0.328977 LDB: Average compute 0.012416 is 3.8% of average load 0.328977 LDB: TIME 23893.4 LOAD: AVG 0.328977 MAX 0.349936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23893.4 LOAD: AVG 0.328977 MAX 0.349936 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23893.4 LOAD: AVG 0.328977 MAX 0.348332 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23893.4 LDB: =============== DONE WITH MIGRATION ================ 23893.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41151500 -142.099 -169.909 101.213 -169.909 -73.5649 -156.878 101.213 -156.878 5.86778 GPRESSURE: 41151500 -67.2744 -208.948 25.5982 -158.464 -56.1943 37.907 110.255 -181.101 -55.6463 PRESSAVG: 41151500 13.3174 -28.4368 -21.8964 -28.4368 -19.7712 -0.394502 -21.8964 -0.394502 -6.15197 GPRESSAVG: 41151500 12.3312 -27.9148 -22.8048 -28.2722 -21.836 -0.647129 -21.2765 -0.879392 -5.45655 TIMING: 41151500 CPU: 23892.8, 0.00968737/step Wall: 23892.8, 0.00968737/step, 23.8107 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41151500 1905.3843 10439.5492 6870.0477 95.9875 -81467.0297 787.5580 0.0000 0.0000 24671.6200 -36696.8829 313.5302 -61368.5029 -36522.2329 311.2926 -69.9319 -59.7050 350682.7028 -4.2019 -4.9871 PRESSURE: 41152000 -165.275 -39.1542 63.4628 -39.1542 -169.886 208.241 63.4628 208.241 -243.449 GPRESSURE: 41152000 -75.658 -36.0487 64.612 -120.603 -130.368 222.565 107.269 36.5256 -280.527 PRESSAVG: 41152000 81.7724 -61.1714 32.9081 -61.1714 -38.4708 -16.2852 32.9081 -16.2852 6.15491 GPRESSAVG: 41152000 81.961 -61.2677 33.8169 -61.1337 -38.172 -16.2803 34.2461 -17.2416 5.4217 TIMING: 41152000 CPU: 23897.6, 0.00959285/step Wall: 23897.6, 0.00959285/step, 23.5771 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41152000 1867.1341 10464.7522 6907.2946 95.0044 -81353.5778 697.3109 0.0000 0.0000 24266.0610 -37056.0205 308.3763 -61322.0816 -36889.6759 310.9204 -192.8701 -162.1846 351272.5595 16.4855 16.4036 PRESSURE: 41152500 -168.014 -217.114 306.322 -217.114 -215.646 229.538 306.322 229.538 31.4761 GPRESSURE: 41152500 -183.053 -117.707 170.443 -306.534 -150.025 193.315 204.086 262.179 104.242 PRESSAVG: 41152500 68.8689 -60.2307 -43.2351 -60.2307 4.3246 14.7747 -43.2351 14.7747 10.5317 GPRESSAVG: 41152500 70.2715 -59.0402 -44.244 -60.0434 2.0969 14.2803 -43.5513 16.2745 10.6397 TIMING: 41152500 CPU: 23902.3, 0.00953384/step Wall: 23902.3, 0.00953384/step, 23.4307 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41152500 1920.7093 10363.8807 6892.6155 93.7000 -81604.5735 785.1222 0.0000 0.0000 24537.8108 -37010.7349 311.8297 -61548.5458 -36817.3578 310.5376 -117.3949 -76.2786 349531.5608 27.9084 27.6694 LDB: ============= START OF LOAD BALANCING ============== 23908.4 LDB: ============== END OF LOAD BALANCING =============== 23908.4 LDB: =============== DONE WITH MIGRATION ================ 23908.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23908.8 LDB: Largest compute 2465 load 0.041636 is 12.6% of average load 0.329424 LDB: Average compute 0.012432 is 3.8% of average load 0.329424 LDB: TIME 23908.8 LOAD: AVG 0.329424 MAX 0.351876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23908.8 LOAD: AVG 0.329424 MAX 0.351876 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23908.8 LOAD: AVG 0.329424 MAX 0.348765 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23908.8 LDB: =============== DONE WITH MIGRATION ================ 23908.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41153000 814.283 82.1433 215.56 82.1433 761.452 9.37295 215.56 9.37295 107.993 GPRESSURE: 41153000 684.417 198.751 26.7601 267.107 773.764 24.5344 100.923 -37.8154 281.226 PRESSAVG: 41153000 79.8441 -102.646 -8.04987 -102.646 -67.8488 -24.2242 -8.04987 -24.2242 -11.6885 GPRESSAVG: 41153000 80.6924 -103.304 -8.33284 -100.272 -68.466 -22.3015 -6.73334 -24.7704 -13.3203 TIMING: 41153000 CPU: 23907.2, 0.00962405/step Wall: 23907.2, 0.00962405/step, 23.6511 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41153000 1895.2327 10537.2490 6868.9253 97.6941 -81854.4132 989.5078 0.0000 0.0000 24387.8366 -37077.9676 309.9238 -61465.8042 -36904.3042 310.0463 561.2428 579.8023 350280.8384 0.1022 -0.3647 PRESSURE: 41153500 -8.58895 -121.038 -204.02 -121.038 28.1572 363.888 -204.02 363.888 -172.614 GPRESSURE: 41153500 114.785 -143.497 -288.721 -105.708 -48.4196 425.446 -42.2203 497.837 -127.26 PRESSAVG: 41153500 19.1884 -66.2757 -1.90708 -66.2757 -13.4211 15.7483 -1.90708 15.7483 -19.7597 GPRESSAVG: 41153500 19.3473 -64.4944 -2.22688 -68.0522 -12.5805 14.1104 -3.90635 15.6506 -19.8394 TIMING: 41153500 CPU: 23911.9, 0.00954586/step Wall: 23911.9, 0.00954586/step, 23.4576 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41153500 1868.4211 10545.2742 6877.0252 86.3232 -81241.0139 498.3870 0.0000 0.0000 24198.8457 -37166.7376 307.5221 -61365.5833 -36984.8826 310.4623 -51.0154 -20.2981 348899.1316 -4.6641 -4.3576 PRESSURE: 41154000 -249.79 -103.733 -276.354 -103.733 -11.2759 227.1 -276.354 227.1 -86.9067 GPRESSURE: 41154000 -179.294 -8.722 -343.578 -87.6413 -50.2829 299.93 -131.97 -20.6255 -126.868 PRESSAVG: 41154000 98.5603 -60.6607 11.9535 -60.6607 -15.8804 12.9337 11.9535 12.9337 13.6261 GPRESSAVG: 41154000 97.828 -60.2086 10.3299 -60.2277 -17.0593 12.3126 11.9943 11.9322 13.8956 TIMING: 41154000 CPU: 23916.8, 0.00968765/step Wall: 23916.8, 0.00968764/step, 23.8047 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41154000 1849.7287 10484.6270 6884.7450 81.7277 -81443.1182 725.1019 0.0000 0.0000 24236.7645 -37180.4233 308.0040 -61417.1878 -37015.3667 310.1708 -115.9909 -118.8147 350358.4932 32.1020 31.5548 PRESSURE: 41154500 165.833 44.2851 285.41 44.2851 -115.466 -326.108 285.41 -326.108 -508.683 GPRESSURE: 41154500 96.5011 -56.8957 241.704 139.452 -99.0272 -330.678 170.868 -67.147 -421.283 PRESSAVG: 41154500 80.4648 3.3609 24.0478 3.3609 -26.8883 -24.9723 24.0478 -24.9723 -2.04075 GPRESSAVG: 41154500 79.5178 0.625745 25.0418 2.36747 -25.382 -25.4771 22.552 -23.417 -2.50708 TIMING: 41154500 CPU: 23921.6, 0.00968429/step Wall: 23921.6, 0.00968429/step, 23.7951 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41154500 1885.9101 10412.6812 6870.7599 95.5432 -81381.3314 518.6486 0.0000 0.0000 24461.4595 -37136.3289 310.8594 -61597.7884 -36953.8730 309.0741 -152.7718 -141.2695 350262.2230 17.1786 17.2095 LDB: ============= START OF LOAD BALANCING ============== 23923.8 LDB: ============== END OF LOAD BALANCING =============== 23923.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23923.8 LDB: ============= START OF LOAD BALANCING ============== 23924.2 LDB: Largest compute 119 load 0.045472 is 13.7% of average load 0.331627 LDB: Average compute 0.012451 is 3.8% of average load 0.331627 LDB: TIME 23924.2 LOAD: AVG 0.331627 MAX 0.355502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23924.2 LOAD: AVG 0.331627 MAX 0.355502 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23924.2 LOAD: AVG 0.331627 MAX 0.349972 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23924.2 LDB: =============== DONE WITH MIGRATION ================ 23924.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41155000 -575.325 -121.77 53.3615 -121.77 0.672174 124.219 53.3615 124.219 188.6 GPRESSURE: 41155000 -574.088 70.9951 110.855 140.981 -1.38533 39.1358 49.7984 265.429 230.677 PRESSAVG: 41155000 6.72323 -61.4053 14.8929 -61.4053 -19.8496 -34.1058 14.8929 -34.1058 -19.559 GPRESSAVG: 41155000 5.89285 -58.6515 14.7483 -62.953 -20.9635 -33.5406 14.0868 -33.9515 -20.7785 TIMING: 41155000 CPU: 23926.4, 0.00960124/step Wall: 23926.4, 0.00960124/step, 23.5897 hours remaining, 3914.511719 MB of memory 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 1935.2528 10372.8225 6837.3653 93.0763 -81148.7452 539.9040 0.0000 0.0000 24258.1099 -37112.2144 308.2752 -61370.3243 -36936.8248 309.2345 -128.6841 -114.9321 351710.8960 -10.8951 -11.9497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41155000 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: 41155500 660.102 -398.76 -28.2509 -398.76 -28.3557 349.866 -28.2509 349.866 174.258 GPRESSURE: 41155500 724.331 -240.813 -124.959 -306.397 -24.0247 395.268 -99.8908 97.336 211.701 PRESSAVG: 41155500 -37.3649 -37.2743 -12.0222 -37.2743 20.247 -13.0435 -12.0222 -13.0435 22.13 GPRESSAVG: 41155500 -37.5326 -36.4337 -13.4323 -36.8488 20.1166 -12.8567 -9.88659 -12.884 21.8207 TIMING: 41155500 CPU: 23931.2, 0.00964683/step Wall: 23931.2, 0.00964683/step, 23.7004 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41155500 1896.1709 10475.6475 6828.6499 86.7584 -81398.3784 632.6401 0.0000 0.0000 24481.2782 -36997.2335 311.1113 -61478.5116 -36819.3587 309.9083 268.6678 304.0023 348649.7313 1.6707 1.4682 PRESSURE: 41156000 149.479 -66.4868 -28.6385 -66.4868 -42.5218 -238.348 -28.6385 -238.348 88.115 GPRESSURE: 41156000 106.49 41.9863 -136.93 -22.5761 -15.4509 -278.018 -123.541 -305.473 91.8351 PRESSAVG: 41156000 15.3643 26.7799 -9.62918 26.7799 15.2564 56.0099 -9.62918 56.0099 -6.1009 GPRESSAVG: 41156000 14.5072 27.7109 -11.2894 26.5201 17.0619 56.0943 -10.2677 55.6886 -5.64982 TIMING: 41156000 CPU: 23936.1, 0.00963562/step Wall: 23936.1, 0.00963562/step, 23.6715 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41156000 1910.0014 10580.8207 6879.6049 95.5676 -81323.4711 609.2128 0.0000 0.0000 24361.4124 -36886.8513 309.5880 -61248.2637 -36708.7720 310.3930 65.0240 60.9582 349878.7519 8.1733 8.6398 LDB: ============= START OF LOAD BALANCING ============== 23939.2 LDB: ============== END OF LOAD BALANCING =============== 23939.2 LDB: =============== DONE WITH MIGRATION ================ 23939.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23939.6 LDB: Largest compute 112 load 0.043682 is 13.2% of average load 0.330736 LDB: Average compute 0.012469 is 3.8% of average load 0.330736 LDB: TIME 23939.6 LOAD: AVG 0.330736 MAX 0.353362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23939.6 LOAD: AVG 0.330736 MAX 0.353362 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23939.6 LOAD: AVG 0.330736 MAX 0.350217 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23939.6 LDB: =============== DONE WITH MIGRATION ================ 23939.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41156500 135.462 -233.262 92.153 -233.262 21.1487 -189.858 92.153 -189.858 175.71 GPRESSURE: 41156500 207.364 -106.735 129.537 -167.038 -58.6125 -169.414 272.711 -71.6465 239.319 PRESSAVG: 41156500 19.4689 -26.7882 -3.33121 -26.7882 8.35626 -53.1365 -3.33121 -53.1365 -13.7303 GPRESSAVG: 41156500 19.9492 -28.508 -2.45428 -26.5176 9.04202 -53.4918 -2.84718 -52.74 -13.6769 TIMING: 41156500 CPU: 23940.9, 0.00966006/step Wall: 23940.9, 0.00966006/step, 23.7302 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41156500 1852.3333 10518.1626 6933.7809 98.8268 -81641.2250 675.5879 0.0000 0.0000 24368.3939 -37194.1396 309.6767 -61562.5335 -37017.1360 310.3243 110.7735 129.3571 350066.9513 4.6983 5.1048 PRESSURE: 41157000 -805.761 132.316 8.57313 132.316 -780.548 183.572 8.57313 183.572 123.169 GPRESSURE: 41157000 -794.92 273.191 24.7393 203.228 -672.738 65.0339 -160.351 82.4244 149.309 PRESSAVG: 41157000 -28.6775 31.3644 2.5918 31.3644 24.1775 -49.6661 2.5918 -49.6661 5.1064 GPRESSAVG: 41157000 -27.059 32.5024 1.95315 31.5711 24.8962 -49.8934 0.534253 -50.722 5.02702 TIMING: 41157000 CPU: 23945.7, 0.00955007/step Wall: 23945.7, 0.00955007/step, 23.4587 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41157000 1930.6229 10516.8631 6845.5658 89.9679 -81130.4402 375.9811 0.0000 0.0000 24241.7275 -37129.7120 308.0670 -61371.4395 -36967.2920 309.3881 -487.7134 -439.4498 351109.2436 0.2021 0.9547 PRESSURE: 41157500 -149.591 194.565 -141.093 194.565 124.083 -68.8337 -141.093 -68.8337 -80.4653 GPRESSURE: 41157500 -5.45917 270.464 11.8119 144.016 130.309 61.317 -1.35399 -269.007 -162.226 PRESSAVG: 41157500 43.5075 -34.8468 21.5451 -34.8468 -87.6926 -17.7805 21.5451 -17.7805 7.70024 GPRESSAVG: 41157500 43.9923 -34.9517 20.9526 -33.7987 -87.9574 -18.8993 23.454 -16.6397 7.41698 TIMING: 41157500 CPU: 23950.5, 0.00962617/step Wall: 23950.5, 0.00962617/step, 23.6443 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41157500 1918.8646 10441.4173 6908.9526 77.5656 -81238.6105 557.2468 0.0000 0.0000 24541.5931 -36792.9706 311.8778 -61334.5637 -36615.4495 310.9230 -35.3247 -12.4588 350019.0558 -12.1616 -12.1827 LDB: ============= START OF LOAD BALANCING ============== 23954.6 LDB: ============== END OF LOAD BALANCING =============== 23954.6 LDB: =============== DONE WITH MIGRATION ================ 23954.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23955 LDB: Largest compute 2463 load 0.044085 is 13.4% of average load 0.329498 LDB: Average compute 0.012475 is 3.8% of average load 0.329498 LDB: TIME 23955 LOAD: AVG 0.329498 MAX 0.358448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23955 LOAD: AVG 0.329498 MAX 0.358448 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23955 LOAD: AVG 0.329498 MAX 0.348737 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23955 LDB: =============== DONE WITH MIGRATION ================ 23955 Info: useSync: 1 useProxySync: 0 PRESSURE: 41158000 180.76 199.475 -231.961 199.475 -84.6554 -418.516 -231.961 -418.516 -184.376 GPRESSURE: 41158000 226.036 209.496 -151.881 -11.1246 -72.8639 -341.784 -151.089 -279.051 -192.507 PRESSAVG: 41158000 67.9466 -3.08041 -21.51 -3.08041 -66.5608 4.87131 -21.51 4.87131 9.95728 GPRESSAVG: 41158000 68.7295 -2.96596 -20.944 -4.81181 -67.5406 3.66782 -20.9686 6.57646 10.8534 TIMING: 41158000 CPU: 23955.3, 0.009649/step Wall: 23955.3, 0.009649/step, 23.699 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41158000 1950.3838 10435.7391 6914.5978 84.6876 -81714.1229 715.5792 0.0000 0.0000 24390.9488 -37222.1867 309.9634 -61613.1356 -37032.7672 310.9662 -29.4239 -13.1116 349438.7043 3.7810 4.0141 PRESSURE: 41158500 -36.0177 454.974 -122.832 454.974 154.812 185.489 -122.832 185.489 4.53251 GPRESSURE: 41158500 -21.1992 229.424 -61.5341 360.567 203.997 191.185 -73.0368 123.982 -13.5914 PRESSAVG: 41158500 31.3111 23.3036 59.1427 23.3036 -28.9771 18.363 59.1427 18.363 -9.84577 GPRESSAVG: 41158500 30.2933 21.9123 58.9366 24.4689 -27.5158 19.8774 60.0811 17.7162 -8.29382 TIMING: 41158500 CPU: 23960.1, 0.00965932/step Wall: 23960.1, 0.00965932/step, 23.723 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41158500 1931.4594 10446.0869 6875.6187 89.4238 -81604.5104 664.0290 0.0000 0.0000 24600.4606 -36997.4321 312.6259 -61597.8926 -36813.2875 310.5330 41.1088 56.4021 349828.6899 -2.5039 -1.8388 PRESSURE: 41159000 -21.4066 43.5737 84.451 43.5737 -245.396 77.0307 84.451 77.0307 -298.223 GPRESSURE: 41159000 -40.5788 -45.2438 163.192 -44.7625 -173.596 -18.024 51.8511 237.813 -323.239 PRESSAVG: 41159000 -5.89702 -25.6494 -9.50676 -25.6494 -77.5138 6.73231 -9.50676 6.73231 1.06686 GPRESSAVG: 41159000 -3.28241 -24.2814 -9.44011 -24.5369 -77.0678 6.44008 -9.46908 8.43281 -0.729409 TIMING: 41159000 CPU: 23964.9, 0.00962527/step Wall: 23964.9, 0.00962527/step, 23.6381 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41159000 1880.7773 10489.1460 6934.8951 93.9734 -81442.1685 480.7378 0.0000 0.0000 24449.8330 -37112.8058 310.7117 -61562.6388 -36943.8376 310.0032 -188.3415 -179.1379 349401.5826 -27.4480 -27.0266 LDB: ============= START OF LOAD BALANCING ============== 23970 LDB: ============== END OF LOAD BALANCING =============== 23970 LDB: =============== DONE WITH MIGRATION ================ 23970 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23970.4 LDB: Largest compute 2466 load 0.043949 is 13.3% of average load 0.329470 LDB: Average compute 0.012488 is 3.8% of average load 0.329470 LDB: TIME 23970.4 LOAD: AVG 0.32947 MAX 0.360682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23970.4 LOAD: AVG 0.32947 MAX 0.360682 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23970.4 LOAD: AVG 0.32947 MAX 0.348383 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23970.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23970.4 PRESSURE: 41159500 566.255 194.087 104.02 194.087 -186.905 -295.237 104.02 -295.237 103.076 GPRESSURE: 41159500 423.756 148.731 156.711 275.016 92.6884 -298.305 183.19 -61.5311 26.6105 PRESSAVG: 41159500 61.4559 23.0235 1.6692 23.0235 -32.0196 -2.77055 1.6692 -2.77055 12.3215 GPRESSAVG: 41159500 61.2081 21.9269 2.25159 23.5885 -32.9478 -4.29129 2.56289 -1.5881 11.8764 TIMING: 41159500 CPU: 23969.8, 0.00965704/step Wall: 23969.8, 0.00965704/step, 23.7147 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41159500 1936.1796 10396.7161 6896.0576 95.9960 -81899.4753 903.8724 0.0000 0.0000 24397.3687 -37273.2850 310.0449 -61670.6537 -37092.1895 309.7388 160.8084 181.0183 349909.6227 13.9193 13.3789 PRESSURE: 41160000 -463.049 407.929 -91.0804 407.929 -368.412 95.078 -91.0804 95.078 68.1872 GPRESSURE: 41160000 -331.173 273.122 29.924 456.448 -383.411 254.773 -162.978 9.15668 37.9444 PRESSAVG: 41160000 63.0271 -2.12211 19.8193 -2.12211 -53.9836 -7.88655 19.8193 -7.88655 45.5767 GPRESSAVG: 41160000 63.5052 -2.95005 19.7305 -1.71606 -55.0605 -7.66856 20.8657 -8.43281 45.4419 TIMING: 41160000 CPU: 23974.6, 0.00958169/step Wall: 23974.6, 0.00958169/step, 23.5284 hours remaining, 3914.511719 MB of memory 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 1902.0268 10470.8807 6954.2473 91.5020 -81344.8574 566.1503 0.0000 0.0000 24183.1827 -37176.8678 307.3230 -61360.0505 -37003.6214 309.3600 -254.4248 -225.5465 351063.2539 18.2067 17.9622 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 191.338 469.483 -61.5435 469.483 -54.7365 -147.77 -61.5435 -147.77 -40.4389 GPRESSURE: 41160500 64.9668 394.385 -29.5666 257.513 197 -344.92 -75.2566 -83.5781 -115.06 PRESSAVG: 41160500 1.14168 13.0907 -27.3908 13.0907 -8.69516 -44.8141 -27.3908 -44.8141 -8.68384 GPRESSAVG: 41160500 -1.42043 12.1635 -24.654 12.712 -9.11344 -44.5259 -26.0639 -44.3629 -7.55676 TIMING: 41160500 CPU: 23979.4, 0.00968471/step Wall: 23979.4, 0.00968471/step, 23.78 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41160500 1864.1949 10549.9142 6853.3886 100.1751 -81508.0605 678.0087 0.0000 0.0000 24400.2016 -37062.1774 310.0809 -61462.3790 -36886.8336 309.3181 32.0541 48.9687 350132.4110 -5.4124 -6.0302 LDB: ============= START OF LOAD BALANCING ============== 23985.5 LDB: ============== END OF LOAD BALANCING =============== 23985.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23985.5 LDB: ============= START OF LOAD BALANCING ============== 23985.9 LDB: Largest compute 2463 load 0.042744 is 12.8% of average load 0.333701 LDB: Average compute 0.012487 is 3.7% of average load 0.333701 LDB: TIME 23985.9 LOAD: AVG 0.333701 MAX 0.365941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 23985.9 LOAD: AVG 0.333701 MAX 0.365941 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 23985.9 LOAD: AVG 0.333701 MAX 0.352346 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 23985.9 LDB: =============== DONE WITH MIGRATION ================ 23985.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41161000 -298.406 -132.725 -100.323 -132.725 -486.216 -107.572 -100.323 -107.572 -51.4699 GPRESSURE: 41161000 -236.384 -169.527 -49.0833 -159.354 -476.32 -130.662 -82.448 -90.043 -123.941 PRESSAVG: 41161000 -21.1496 19.7018 -43.1801 19.7018 -10.7414 17.6078 -43.1801 17.6078 12.1315 GPRESSAVG: 41161000 -19.2744 20.2203 -44.201 20.3584 -10.5855 18.3099 -41.9705 19.6348 12.1512 TIMING: 41161000 CPU: 23984.3, 0.00973796/step Wall: 23984.3, 0.00973796/step, 23.9094 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41161000 1929.2447 10389.9207 6925.2349 87.5249 -81310.3795 582.3275 0.0000 0.0000 24410.9739 -36985.1529 310.2178 -61396.1268 -36800.2724 310.2041 -278.6972 -278.8817 350536.3475 -6.5865 -5.9029 PRESSURE: 41161500 293.617 317.141 36.0409 317.141 -58.1656 -100.891 36.0409 -100.891 70.3712 GPRESSURE: 41161500 362.027 347.646 -16.7596 359.731 -64.2042 -238.372 23.2383 1.25742 145.94 PRESSAVG: 41161500 -31.3555 -21.0258 1.90107 -21.0258 43.0154 -12.5807 1.90107 -12.5807 25.0259 GPRESSAVG: 41161500 -31.7852 -19.8552 1.37672 -21.1742 42.379 -14.4208 3.22006 -14.6197 24.6263 TIMING: 41161500 CPU: 23989.1, 0.00971927/step Wall: 23989.1, 0.00971927/step, 23.8622 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41161500 1919.2742 10459.2373 6893.4743 94.9656 -81197.4403 549.3411 0.0000 0.0000 24525.5394 -36755.6084 311.6737 -61281.1478 -36580.1942 310.8216 101.9410 147.9211 351928.5192 12.2286 11.7400 PRESSURE: 41162000 256.721 -69.0066 -298.969 -69.0066 168.747 -450.532 -298.969 -450.532 357.636 GPRESSURE: 41162000 220.547 -150.098 -389.619 -194.982 171.782 -410.287 -393.074 -206.998 465.05 PRESSAVG: 41162000 11.505 16.525 -68.5991 16.525 -19.1277 -12.4649 -68.5991 -12.4649 -5.16729 GPRESSAVG: 41162000 12.4708 15.0518 -67.6777 16.6722 -20.202 -13.7471 -69.6312 -13.4533 -5.13283 TIMING: 41162000 CPU: 23993.9, 0.00961368/step Wall: 23993.9, 0.00961368/step, 23.6016 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41162000 1922.2052 10533.3515 6925.2522 98.8567 -81496.0398 687.1402 0.0000 0.0000 24432.3535 -36896.8806 310.4895 -61329.2341 -36726.0542 310.8413 261.0346 285.7927 350019.6854 -4.2633 -4.2880 PRESSURE: 41162500 -124.04 -234.625 -414.236 -234.625 -617.35 172.161 -414.236 172.161 -399.974 GPRESSURE: 41162500 -270.389 -149.288 -284.464 -291.181 -466.566 227.026 -407.715 158.635 -362.693 PRESSAVG: 41162500 58.4462 32.0553 -14.0089 32.0553 -18.8134 -26.0134 -14.0089 -26.0134 -22.8887 GPRESSAVG: 41162500 58.3148 34.3476 -14.3641 34.9705 -17.9997 -27.6824 -13.2377 -26.1126 -23.2182 TIMING: 41162500 CPU: 23998.7, 0.009605/step Wall: 23998.7, 0.009605/step, 23.5789 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41162500 1863.9266 10431.5699 6926.5494 77.9621 -81175.6039 544.3484 0.0000 0.0000 24599.6785 -36731.5689 312.6159 -61331.2474 -36551.7598 310.2961 -380.4544 -366.5492 351835.4891 5.5814 5.6990 LDB: ============= START OF LOAD BALANCING ============== 24000.9 LDB: ============== END OF LOAD BALANCING =============== 24000.9 LDB: =============== DONE WITH MIGRATION ================ 24000.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24001.3 LDB: Largest compute 2558 load 0.041813 is 12.7% of average load 0.328293 LDB: Average compute 0.012428 is 3.8% of average load 0.328293 LDB: TIME 24001.3 LOAD: AVG 0.328293 MAX 0.351915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24001.3 LOAD: AVG 0.328293 MAX 0.351915 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24001.3 LOAD: AVG 0.328293 MAX 0.346725 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24001.3 LDB: =============== DONE WITH MIGRATION ================ 24001.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41163000 29.9702 284.898 112.082 284.898 -274.615 -28.8231 112.082 -28.8231 416.68 GPRESSURE: 41163000 -19.8677 269.161 -87.9772 199.996 -180.267 23.503 308.528 -175.967 457.861 PRESSAVG: 41163000 54.2245 -26.0073 21.2876 -26.0073 -14.8164 -0.505288 21.2876 -0.505288 17.6849 GPRESSAVG: 41163000 53.6104 -26.3537 21.6901 -27.0022 -15.1368 -0.821861 20.3777 2.36341 17.7393 TIMING: 41163000 CPU: 24003.5, 0.00960762/step Wall: 24003.5, 0.00960762/step, 23.584 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41163000 1911.3591 10512.5646 6945.1360 91.8312 -81130.3456 585.8859 0.0000 0.0000 24579.2344 -36504.3344 312.3561 -61083.5689 -36327.1145 311.3904 57.3453 85.9088 350760.7935 19.0310 18.7376 PRESSURE: 41163500 -66.7075 120.352 -136.729 120.352 -166.091 37.2919 -136.729 37.2919 -149.33 GPRESSURE: 41163500 -50.4353 87.3653 -356.769 104.442 -206.865 84.5044 -146.536 -36.246 -129.594 PRESSAVG: 41163500 75.7649 -15.8821 18.3468 -15.8821 -39.4363 20.1674 18.3468 20.1674 13.9869 GPRESSAVG: 41163500 75.3173 -15.6926 18.605 -15.7925 -39.3974 20.7939 20.5648 20.0859 15.2156 TIMING: 41163500 CPU: 24008.3, 0.00959592/step Wall: 24008.3, 0.00959592/step, 23.554 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41163500 1927.8813 10332.3009 6978.2057 93.1078 -81258.9819 780.2587 0.0000 0.0000 24777.0644 -36370.1631 314.8702 -61147.2276 -36188.3656 311.4930 -127.3764 -128.9647 350312.0117 16.7718 17.0452 PRESSURE: 41164000 -179.995 -242.179 -157.877 -242.179 -381.577 -43.1557 -157.877 -43.1557 -58.6232 GPRESSURE: 41164000 -121.477 -101.586 -149.316 -213.441 -210.544 -5.56503 -106.112 138.375 -200.345 PRESSAVG: 41164000 -24.5332 46.8682 -38.4262 46.8682 7.77766 13.6809 -38.4262 13.6809 27.1739 GPRESSAVG: 41164000 -24.7796 46.6276 -39.1224 46.072 8.14105 12.7448 -39.0056 12.2216 26.635 TIMING: 41164000 CPU: 24013.2, 0.00971718/step Wall: 24013.2, 0.00971718/step, 23.8503 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41164000 1865.6357 10413.0092 6852.0531 86.5857 -80727.9659 185.0361 0.0000 0.0000 24576.5084 -36749.1377 312.3215 -61325.6461 -36557.5718 312.9883 -206.7318 -177.4554 350203.7218 3.4728 3.3321 LDB: ============= START OF LOAD BALANCING ============== 24016.3 LDB: ============== END OF LOAD BALANCING =============== 24016.3 LDB: =============== DONE WITH MIGRATION ================ 24016.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24016.7 LDB: Largest compute 2465 load 0.042736 is 12.9% of average load 0.330904 LDB: Average compute 0.012457 is 3.8% of average load 0.330904 LDB: TIME 24016.7 LOAD: AVG 0.330904 MAX 0.352171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24016.7 LOAD: AVG 0.330904 MAX 0.352171 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24016.7 LOAD: AVG 0.330904 MAX 0.350427 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24016.7 LDB: =============== DONE WITH MIGRATION ================ 24016.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41164500 -573.915 -399.771 -280.692 -399.771 -365.471 -365.985 -280.692 -365.985 -199.011 GPRESSURE: 41164500 -413.849 -461.583 -259.432 -291.405 -535.465 -382.395 -387.538 -178.806 -188.698 PRESSAVG: 41164500 58.2772 30.9253 71.0159 30.9253 -84.1561 33.5292 71.0159 33.5292 4.00713 GPRESSAVG: 41164500 57.2678 31.0139 71.1778 30.7726 -85.7346 33.3001 72.0997 33.7649 3.9817 TIMING: 41164500 CPU: 24018, 0.00968439/step Wall: 24018, 0.00968439/step, 23.7684 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41164500 1978.2542 10404.4190 6919.2150 94.1695 -80782.5002 271.9466 0.0000 0.0000 24433.1322 -36681.3636 310.4994 -61114.4958 -36505.5754 312.1167 -379.4656 -379.3372 351947.2179 -7.2906 -8.1617 WRITING COORDINATES TO DCD FILE AT STEP 41165000 WRITING COORDINATES TO RESTART FILE AT STEP 41165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41165000 354.36 219.404 414.773 219.404 223.349 44.5011 414.773 44.5011 71.1128 GPRESSURE: 41165000 439.258 197.259 213.329 70.3736 154.873 188.207 529.45 -128.39 126.231 PRESSAVG: 41165000 59.2724 9.66305 18.2999 9.66305 -41.1918 -1.64902 18.2999 -1.64902 4.42382 GPRESSAVG: 41165000 57.7301 9.60066 17.865 10.4763 -39.8578 -1.96597 18.3366 -1.93761 2.80623 TIMING: 41165000 CPU: 24022.9, 0.00973529/step Wall: 24022.9, 0.00973529/step, 23.892 hours remaining, 3914.511719 MB of memory 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 1932.0292 10432.7667 6886.6762 82.1108 -81321.9891 737.6124 0.0000 0.0000 24481.7378 -36769.0560 311.1171 -61250.7938 -36586.4152 311.0470 216.2740 240.1206 351137.1606 7.5015 6.8929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41165000 WRITING VELOCITIES TO RESTART FILE AT STEP 41165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41165500 -39.5339 67.0553 225.202 67.0553 209.255 392.062 225.202 392.062 -231.125 GPRESSURE: 41165500 -0.578811 53.5797 297.253 138.914 164.361 345.677 245.378 147.169 -106.866 PRESSAVG: 41165500 50.8795 8.77405 -33.3443 8.77405 -46.221 7.5827 -33.3443 7.5827 -10.9383 GPRESSAVG: 41165500 51.3845 7.1687 -33.6714 9.8093 -45.7024 9.81505 -34.6912 6.46678 -10.4147 TIMING: 41165500 CPU: 24027.7, 0.00963755/step Wall: 24027.7, 0.00963755/step, 23.6508 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41165500 1922.3966 10433.6135 6906.1103 81.7278 -81224.2447 614.8555 0.0000 0.0000 24524.9382 -36740.6028 311.6661 -61265.5410 -36558.7409 311.5890 -20.4678 18.9723 349351.8724 -2.0933 -1.5775 LDB: ============= START OF LOAD BALANCING ============== 24031.8 LDB: ============== END OF LOAD BALANCING =============== 24031.8 LDB: =============== DONE WITH MIGRATION ================ 24031.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24032.2 LDB: Largest compute 2466 load 0.043866 is 13.3% of average load 0.329552 LDB: Average compute 0.012419 is 3.8% of average load 0.329552 LDB: TIME 24032.2 LOAD: AVG 0.329552 MAX 0.365837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24032.2 LOAD: AVG 0.329552 MAX 0.365837 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24032.2 LOAD: AVG 0.329552 MAX 0.349116 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24032.2 LDB: =============== DONE WITH MIGRATION ================ 24032.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41166000 0.769937 -166.645 -269.948 -166.645 -91.0985 -113.72 -269.948 -113.72 -35.354 GPRESSURE: 41166000 117.194 -138.708 -145.699 -119.838 -66.2496 -101.348 -33.9244 -137.144 -108.812 PRESSAVG: 41166000 -14.6953 -53.8736 -9.33489 -53.8736 -34.4105 -5.40884 -9.33489 -5.40884 -29.2711 GPRESSAVG: 41166000 -15.5739 -51.6765 -7.06221 -52.6025 -33.6289 -5.39284 -9.6916 -3.31889 -29.7899 TIMING: 41166000 CPU: 24032.5, 0.00964296/step Wall: 24032.5, 0.00964296/step, 23.6627 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41166000 1953.9203 10292.8483 6892.5974 93.4287 -81330.3813 660.6228 0.0000 0.0000 24612.2259 -36824.7379 312.7754 -61436.9638 -36654.4969 311.0995 -41.8942 -19.2894 350352.3289 -26.1256 -26.3309 PRESSURE: 41166500 -1.17214 -0.939427 -120.643 -0.939427 -246.132 88.4532 -120.643 88.4532 126.068 GPRESSURE: 41166500 -21.3654 77.1882 -283.637 -122.529 -112.518 11.8256 -187.301 190.061 59.905 PRESSAVG: 41166500 -23.1085 -19.9064 5.38344 -19.9064 28.4555 -19.8448 5.38344 -19.8448 -25.7413 GPRESSAVG: 41166500 -23.3822 -21.6096 5.31595 -18.8519 27.4505 -18.493 4.40635 -20.0993 -23.4836 TIMING: 41166500 CPU: 24037.3, 0.00959914/step Wall: 24037.3, 0.00959914/step, 23.5539 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41166500 1885.2993 10488.0742 6948.6100 82.3907 -81269.0449 606.5356 0.0000 0.0000 24353.8635 -36904.2715 309.4921 -61258.1350 -36727.7956 310.4903 -40.4119 -24.6596 350492.4912 -6.7981 -6.4718 PRESSURE: 41167000 -224.552 -109.134 -200.913 -109.134 -536.919 169.916 -200.913 169.916 -214.021 GPRESSURE: 41167000 -271.499 -103.231 -246.87 -22.4863 -454.283 54.4816 -277.462 176.165 -114.933 PRESSAVG: 41167000 24.2026 -29.1954 61.9588 -29.1954 3.85668 56.0783 61.9588 56.0783 -25.6045 GPRESSAVG: 41167000 22.2934 -29.5524 62.1894 -32.071 1.71743 52.6501 60.98 55.3943 -25.0545 TIMING: 41167000 CPU: 24042.2, 0.00978124/step Wall: 24042.2, 0.00978124/step, 23.9994 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41167000 1914.7800 10493.8671 6873.1876 81.2456 -81217.7436 469.7036 0.0000 0.0000 24625.3750 -36759.5849 312.9425 -61384.9598 -36575.7265 310.9084 -325.1643 -280.2387 352099.1775 0.8183 -0.3479 LDB: ============= START OF LOAD BALANCING ============== 24047.3 LDB: ============== END OF LOAD BALANCING =============== 24047.3 LDB: =============== DONE WITH MIGRATION ================ 24047.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24047.7 LDB: Largest compute 113 load 0.042790 is 13.0% of average load 0.328965 LDB: Average compute 0.012391 is 3.8% of average load 0.328965 LDB: TIME 24047.7 LOAD: AVG 0.328965 MAX 0.356819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24047.7 LOAD: AVG 0.328965 MAX 0.356819 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24047.7 LOAD: AVG 0.328965 MAX 0.348523 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24047.7 LDB: =============== DONE WITH MIGRATION ================ 24047.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41167500 -1004.01 -365.536 -230.258 -365.536 -418.567 -46.2624 -230.258 -46.2624 301.996 GPRESSURE: 41167500 -675.199 -323.602 -103.881 -413.5 -457.792 -35.7141 -214.363 -17.254 111.251 PRESSAVG: 41167500 -1.71015 -30.8236 43.0069 -30.8236 -64.5365 -11.2187 43.0069 -11.2187 8.39622 GPRESSAVG: 41167500 -0.925673 -32.5656 43.7611 -30.653 -62.677 -9.58046 43.5173 -12.9961 6.62309 TIMING: 41167500 CPU: 24047.1, 0.00964819/step Wall: 24047.1, 0.00964819/step, 23.6716 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41167500 1890.1197 10467.7057 6934.5234 86.4219 -81060.4337 511.3170 0.0000 0.0000 24247.3832 -36922.9627 308.1389 -61170.3459 -36738.6304 310.4042 -373.5265 -340.5802 353090.8501 -19.2835 -18.9932 PRESSURE: 41168000 -291.056 -409.216 -67.0529 -409.216 30.9911 53.7848 -67.0529 53.7848 -453.461 GPRESSURE: 41168000 -227.208 -351.652 -80.7635 -415.507 109.458 34.8042 97.1269 -37.2428 -530.305 PRESSAVG: 41168000 26.6042 -52.2363 -45.1116 -52.2363 -32.2103 -24.0956 -45.1116 -24.0956 -6.61816 GPRESSAVG: 41168000 27.0584 -50.3759 -47.0453 -52.6654 -32.7081 -24.9265 -43.4593 -21.9732 -4.45257 TIMING: 41168000 CPU: 24051.9, 0.00958603/step Wall: 24051.9, 0.00958603/step, 23.5177 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41168000 1891.2333 10405.3869 6923.0985 97.3503 -81411.3582 728.8710 0.0000 0.0000 24607.0770 -36758.3412 312.7099 -61365.4182 -36576.4777 310.2227 -237.8418 -216.0182 352214.7564 -4.0748 -3.3674 PRESSURE: 41168500 -371.018 8.3392 -156.176 8.3392 -434.161 344.643 -156.176 344.643 75.5951 GPRESSURE: 41168500 -401.061 113.455 -193.312 -18.7953 -398.086 346.958 -292.445 258.884 165.099 PRESSAVG: 41168500 -31.3146 -43.2121 -22.8579 -43.2121 -10.6774 -7.56474 -22.8579 -7.56474 -18.2553 GPRESSAVG: 41168500 -29.662 -43.2599 -22.239 -42.076 -11.7831 -8.42617 -25.3571 -9.0819 -20.1228 TIMING: 41168500 CPU: 24056.7, 0.00962322/step Wall: 24056.7, 0.00962322/step, 23.6076 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41168500 1916.4672 10450.6632 6943.5294 87.4655 -81253.8922 409.1296 0.0000 0.0000 24328.2851 -37118.3521 309.1670 -61446.6372 -36932.6871 310.3888 -243.1947 -211.3493 350559.3808 -20.0824 -20.5226 LDB: ============= START OF LOAD BALANCING ============== 24062.7 LDB: ============== END OF LOAD BALANCING =============== 24062.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24062.7 LDB: ============= START OF LOAD BALANCING ============== 24063.1 LDB: Largest compute 2466 load 0.049037 is 14.9% of average load 0.329414 LDB: Average compute 0.012435 is 3.8% of average load 0.329414 LDB: TIME 24063.1 LOAD: AVG 0.329414 MAX 0.354651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24063.1 LOAD: AVG 0.329414 MAX 0.354651 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24063.1 LOAD: AVG 0.329414 MAX 0.348826 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24063.1 LDB: =============== DONE WITH MIGRATION ================ 24063.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41169000 128.347 273.324 -105.967 273.324 -409.149 263.743 -105.967 263.743 -424.863 GPRESSURE: 41169000 -30.4155 378.668 -78.4432 185.596 -258.769 360.561 -134.575 175.706 -327.952 PRESSAVG: 41169000 21.6749 -11.1148 -9.20454 -11.1148 -3.66203 -3.12503 -9.20454 -3.12503 -18.0347 GPRESSAVG: 41169000 21.7857 -10.9519 -8.9756 -10.3047 -0.581254 -4.41019 -9.08391 -2.30903 -17.7062 TIMING: 41169000 CPU: 24061.5, 0.00970415/step Wall: 24061.5, 0.00970415/step, 23.8048 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41169000 1818.7768 10284.5268 6925.7977 95.4640 -81146.5204 488.1746 0.0000 0.0000 24316.2594 -37217.5211 309.0142 -61533.7805 -37043.7987 309.1340 -235.2214 -205.7123 351478.9032 -0.0073 1.1661 PRESSURE: 41169500 -25.672 337.041 -466.395 337.041 -193.512 -340.946 -466.395 -340.946 418.852 GPRESSURE: 41169500 72.4408 342.917 -341.197 199.906 -176.022 -244.865 -455.832 -281.89 385.892 PRESSAVG: 41169500 11.2687 -21.6315 -31.6712 -21.6315 -17.4026 3.33985 -31.6712 3.33985 3.7224 GPRESSAVG: 41169500 9.25813 -23.743 -28.3671 -21.4454 -18.1116 3.78044 -32.6302 3.61173 4.60987 TIMING: 41169500 CPU: 24066.3, 0.00959615/step Wall: 24066.3, 0.00959615/step, 23.5386 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41169500 1892.9445 10315.5489 6924.5748 91.1645 -81441.5811 499.9849 0.0000 0.0000 24387.2430 -37330.1204 309.9163 -61717.3634 -37141.0133 308.9108 66.5560 94.1038 350045.0769 -0.8038 -1.4145 WRITING COORDINATES TO DCD FILE AT STEP 41170000 WRITING COORDINATES TO RESTART FILE AT STEP 41170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41170000 237.572 -49.2816 51.907 -49.2816 -428.374 349.072 51.907 349.072 316.673 GPRESSURE: 41170000 280.936 -115.591 216.204 -22.6526 -377.924 153.693 126.952 166.671 290.39 PRESSAVG: 41170000 5.75615 -46.6095 18.8889 -46.6095 21.3565 23.9311 18.8889 23.9311 32.0195 GPRESSAVG: 41170000 4.85512 -45.4706 16.8785 -48.5142 22.8943 22.7069 20.7498 24.2415 30.3039 TIMING: 41170000 CPU: 24071.1, 0.00964418/step Wall: 24071.1, 0.00964418/step, 23.655 hours remaining, 3914.511719 MB of memory 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 1835.7076 10421.0893 6892.7225 94.4256 -81433.6665 687.8744 0.0000 0.0000 24327.2221 -37174.6251 309.1535 -61501.8472 -36998.9572 308.6471 41.9571 64.4671 351001.7190 19.7107 19.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41170000 WRITING VELOCITIES TO RESTART FILE AT STEP 41170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41170500 552.435 -95.6465 -224.802 -95.6465 -4.94152 -114.153 -224.802 -114.153 -169.074 GPRESSURE: 41170500 509.472 68.1497 -252.73 -23.7908 -50.3685 -136.183 -315.47 -99.2224 -30.2896 PRESSAVG: 41170500 -37.869 -37.1829 -37.8052 -37.1829 -54.8964 32.8831 -37.8052 32.8831 -7.68406 GPRESSAVG: 41170500 -36.0518 -36.7625 -37.9131 -38.1884 -54.6441 30.832 -37.2659 32.6653 -6.69637 TIMING: 41170500 CPU: 24076, 0.00962398/step Wall: 24076, 0.00962398/step, 23.6041 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41170500 1866.0637 10364.8887 6873.8135 92.5255 -81154.3726 511.1415 0.0000 0.0000 24350.8196 -37095.1201 309.4534 -61445.9397 -36917.4000 309.1449 126.1397 142.9381 349852.6761 -33.4831 -32.4641 LDB: ============= START OF LOAD BALANCING ============== 24078.1 LDB: ============== END OF LOAD BALANCING =============== 24078.1 LDB: =============== DONE WITH MIGRATION ================ 24078.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24078.5 LDB: Largest compute 2465 load 0.043776 is 13.3% of average load 0.329787 LDB: Average compute 0.012483 is 3.8% of average load 0.329787 LDB: TIME 24078.5 LOAD: AVG 0.329787 MAX 0.352695 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24078.5 LOAD: AVG 0.329787 MAX 0.352695 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24078.5 LOAD: AVG 0.329787 MAX 0.349386 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24078.5 LDB: =============== DONE WITH MIGRATION ================ 24078.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41171000 -143.903 -75.5588 -131.324 -75.5588 -305.524 273.936 -131.324 273.936 -206.537 GPRESSURE: 41171000 -101.266 -93.6316 -107.033 -68.3227 -293.705 208.106 -170.459 276.978 -186.114 PRESSAVG: 41171000 30.1825 -50.8615 -8.57519 -50.8615 32.4361 -0.874673 -8.57519 -0.874673 -14.0118 GPRESSAVG: 41171000 32.4217 -51.0154 -9.49967 -51.5852 30.0292 0.162236 -8.30835 0.204372 -14.3638 TIMING: 41171000 CPU: 24080.8, 0.00970041/step Wall: 24080.8, 0.00970041/step, 23.7903 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41171000 1954.7231 10458.0404 6853.4643 92.6015 -81355.0309 602.9512 0.0000 0.0000 24387.4905 -37005.7598 309.9194 -61393.2503 -36839.1803 309.1197 -218.6546 -193.6952 349468.0731 16.2023 16.0290 PRESSURE: 41171500 -282.736 -246.423 -357.386 -246.423 -40.0402 223.867 -357.386 223.867 -468.57 GPRESSURE: 41171500 -214.515 -391.945 -234.531 -305.725 7.27172 23.9735 -303.41 277.049 -594.6 PRESSAVG: 41171500 -48.6769 -51.8119 2.39399 -51.8119 -1.96508 25.9356 2.39399 25.9356 -9.73329 GPRESSAVG: 41171500 -50.0515 -51.6387 1.30246 -54.3216 0.260737 27.479 1.84621 25.6451 -9.02796 TIMING: 41171500 CPU: 24085.6, 0.00962251/step Wall: 24085.6, 0.00962251/step, 23.5979 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41171500 1895.2715 10407.4357 6920.2170 91.8010 -81432.7135 673.0686 0.0000 0.0000 24482.2864 -36962.6332 311.1241 -61444.9196 -36788.4736 309.4036 -263.7820 -267.2811 350853.7446 -20.1251 -19.6062 PRESSURE: 41172000 222.669 138.615 72.6065 138.615 -161.734 -146.415 72.6065 -146.415 -119.97 GPRESSURE: 41172000 211.184 145.587 137.004 48.9016 -187.84 -112.567 149.408 64.2004 -63.106 PRESSAVG: 41172000 -34.4889 -4.47724 24.9413 -4.47724 1.20412 10.5181 24.9413 10.5181 2.81946 GPRESSAVG: 41172000 -34.9407 -6.59806 23.9789 -3.50278 0.0822231 9.54956 26.8478 11.8352 3.48245 TIMING: 41172000 CPU: 24090.4, 0.00964344/step Wall: 24090.4, 0.00964344/step, 23.6479 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41172000 1877.8263 10367.7746 6894.0587 84.9107 -81096.9415 541.2361 0.0000 0.0000 24256.3040 -37074.8311 308.2523 -61331.1350 -36889.5762 309.4269 -19.6783 -13.2539 350655.2320 -10.1551 -10.4587 LDB: ============= START OF LOAD BALANCING ============== 24093.6 LDB: ============== END OF LOAD BALANCING =============== 24093.6 LDB: =============== DONE WITH MIGRATION ================ 24093.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24094 LDB: Largest compute 2465 load 0.046414 is 14.1% of average load 0.330288 LDB: Average compute 0.012437 is 3.8% of average load 0.330288 LDB: TIME 24094 LOAD: AVG 0.330288 MAX 0.356234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24094 LOAD: AVG 0.330288 MAX 0.356234 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24094 LOAD: AVG 0.330288 MAX 0.349895 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24094 LDB: =============== DONE WITH MIGRATION ================ 24094 Info: useSync: 1 useProxySync: 0 PRESSURE: 41172500 -54.5014 1.19442 135.704 1.19442 347.115 -227.757 135.704 -227.757 -180.489 GPRESSURE: 41172500 61.3748 82.209 22.5535 21.086 361.072 -249.707 156.828 -186.151 -262.125 PRESSAVG: 41172500 -5.91544 -5.42031 -34.2901 -5.42031 7.60645 -23.9704 -34.2901 -23.9704 11.6621 GPRESSAVG: 41172500 -6.19564 -2.87845 -34.2965 -3.78359 7.99082 -22.4693 -31.7606 -24.1495 10.7878 TIMING: 41172500 CPU: 24095.3, 0.00965726/step Wall: 24095.3, 0.00965726/step, 23.6804 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41172500 1918.8307 10487.2103 6918.0634 91.3197 -81457.9117 664.7221 0.0000 0.0000 24087.0340 -37290.7315 306.1012 -61377.7655 -37122.2635 308.7553 37.3748 53.4407 349847.5481 4.4510 4.1943 PRESSURE: 41173000 74.8461 57.2516 4.26032 57.2516 -92.7324 33.7864 4.26032 33.7864 487.392 GPRESSURE: 41173000 240.289 28.4425 -40.9285 38.3267 -165.897 -9.82115 -168.5 151.333 489.583 PRESSAVG: 41173000 -18.6653 -25.8602 -46.3532 -25.8602 0.647736 -9.20596 -46.3532 -9.20596 -1.91621 GPRESSAVG: 41173000 -19.9819 -25.7444 -46.8859 -28.0158 -0.173623 -6.35098 -48.1609 -10.1141 -2.41216 TIMING: 41173000 CPU: 24100.1, 0.00962838/step Wall: 24100.1, 0.00962838/step, 23.6083 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41173000 1900.5474 10367.2124 6893.7208 81.2955 -81112.6555 498.1843 0.0000 0.0000 24254.0176 -37117.6776 308.2232 -61371.6952 -36930.2691 308.7017 156.5020 187.9915 349747.9727 -6.6446 -7.5225 PRESSURE: 41173500 -629.153 -261.502 51.0453 -261.502 -459.934 -373.295 51.0453 -373.295 290.941 GPRESSURE: 41173500 -385.409 -105.327 -90.4547 -279.095 -558.007 -445.695 51.4758 -216.858 192.385 PRESSAVG: 41173500 -38.2427 -57.4858 -69.4353 -57.4858 -8.05945 -18.8862 -69.4353 -18.8862 45.1096 GPRESSAVG: 41173500 -37.6565 -59.6535 -70.2017 -56.5418 -8.41804 -20.4773 -69.1895 -19.5157 44.0927 TIMING: 41173500 CPU: 24104.8, 0.00952795/step Wall: 24104.8, 0.00952795/step, 23.3607 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41173500 1894.9667 10382.2344 6838.2134 92.0236 -80904.5230 462.9206 0.0000 0.0000 24334.1547 -36900.0096 309.2416 -61234.1643 -36724.8104 309.6311 -266.0486 -250.3434 351349.2560 -0.3975 -0.6606 LDB: ============= START OF LOAD BALANCING ============== 24108.9 LDB: ============== END OF LOAD BALANCING =============== 24108.9 LDB: =============== DONE WITH MIGRATION ================ 24108.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24109.3 LDB: Largest compute 2465 load 0.045599 is 13.8% of average load 0.329249 LDB: Average compute 0.012449 is 3.8% of average load 0.329249 LDB: TIME 24109.3 LOAD: AVG 0.329249 MAX 0.348413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24109.3 LOAD: AVG 0.329249 MAX 0.348413 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24109.3 LOAD: AVG 0.329249 MAX 0.348413 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24109.3 LDB: =============== DONE WITH MIGRATION ================ 24109.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41174000 -255.976 53.6536 -124.151 53.6536 -4.69705 -20.0063 -124.151 -20.0063 -11.9025 GPRESSURE: 41174000 -294.779 39.961 -248.408 19.0759 19.038 67.1121 0.813977 -3.20801 -23.6101 PRESSAVG: 41174000 26.537 -73.4218 -34.6381 -73.4218 4.76632 -15.691 -34.6381 -15.691 6.85876 GPRESSAVG: 41174000 26.9568 -72.703 -35.4467 -74.6661 4.27285 -15.3355 -34.3237 -17.4334 7.04847 TIMING: 41174000 CPU: 24109.6, 0.00961282/step Wall: 24109.6, 0.00961282/step, 23.5674 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41174000 1851.3402 10530.6633 6919.3434 86.2187 -81177.5764 584.2131 0.0000 0.0000 24390.0572 -36815.7405 309.9520 -61205.7977 -36641.4685 310.3959 -90.8584 -99.7836 350545.6514 12.7207 12.7594 PRESSURE: 41174500 124.969 -156.345 3.24569 -156.345 476.866 290.006 3.24569 290.006 33.6793 GPRESSURE: 41174500 173.338 -214.368 50.33 -95.344 510.229 250.353 198.195 210.315 88.446 PRESSAVG: 41174500 39.7251 0.835005 -38.2606 0.835006 -27.0321 -50.1384 -38.2606 -50.1384 20.5183 GPRESSAVG: 41174500 40.7881 2.08271 -36.8516 4.35647 -28.36 -48.9928 -38.6866 -50.7675 20.4165 TIMING: 41174500 CPU: 24114.4, 0.00959238/step Wall: 24114.4, 0.00959238/step, 23.516 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41174500 1847.8655 10470.9517 6888.9804 99.5009 -81430.0900 631.6737 0.0000 0.0000 24489.7576 -37001.3603 311.2190 -61491.1178 -36820.6889 310.7449 211.8381 257.3374 349844.9643 11.0704 10.9482 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 PRESSURE: 41175000 169.327 -349.174 -185.384 -349.174 120.163 243.037 -185.384 243.037 238.101 GPRESSURE: 41175000 150.187 -397.956 -287 -275.522 277.146 121.683 -221.831 222.763 178.99 PRESSAVG: 41175000 -35.8968 -51.9949 -87.1256 -51.9949 56.6554 35.3706 -87.1256 35.3706 -1.86335 GPRESSAVG: 41175000 -34.9732 -52.6015 -86.2431 -52.0753 54.3688 34.389 -88.0197 36.4731 -1.06358 TIMING: 41175000 CPU: 24119.2, 0.00960731/step Wall: 24119.2, 0.00960731/step, 23.5512 hours remaining, 3914.511719 MB of memory 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 1892.4906 10297.6657 6898.5964 90.2239 -81265.0643 606.7380 0.0000 0.0000 24428.6440 -37050.7055 310.4424 -61479.3496 -36872.1419 309.8356 175.8637 202.1073 350080.5655 6.2984 6.1107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41175000 LDB: ============= START OF LOAD BALANCING ============== 24124.4 LDB: ============== END OF LOAD BALANCING =============== 24124.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24124.4 LDB: ============= START OF LOAD BALANCING ============== 24124.8 LDB: Largest compute 2466 load 0.043589 is 13.2% of average load 0.329876 LDB: Average compute 0.012386 is 3.8% of average load 0.329876 LDB: TIME 24124.8 LOAD: AVG 0.329876 MAX 0.356585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24124.8 LOAD: AVG 0.329876 MAX 0.356585 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24124.8 LOAD: AVG 0.329876 MAX 0.349273 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24124.8 LDB: =============== DONE WITH MIGRATION ================ 24124.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41175500 -172.802 227.843 -257.348 227.843 112.489 133.88 -257.348 133.88 114.147 GPRESSURE: 41175500 -80.8286 202.147 -200.272 200.909 142.989 191.724 -124.315 237.432 106.837 PRESSAVG: 41175500 -24.4729 -21.5668 -18.6199 -21.5668 19.1529 17.5692 -18.6199 17.5692 17.3105 GPRESSAVG: 41175500 -23.2674 -21.7626 -18.1912 -19.9197 18.8615 16.7428 -20.0147 17.6549 17.4084 TIMING: 41175500 CPU: 24124.1, 0.00972055/step Wall: 24124.1, 0.00972055/step, 23.8275 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41175500 1890.6416 10376.5333 6859.2665 88.4700 -81124.0465 624.1305 0.0000 0.0000 24682.7663 -36602.2381 313.6718 -61285.0044 -36412.8153 311.2409 17.9446 56.3326 351431.4158 3.9969 4.3342 PRESSURE: 41176000 -886.052 139.088 347.564 139.088 -587.703 324.743 347.564 324.743 111.082 GPRESSURE: 41176000 -766.738 72.1245 293.824 -7.95222 -562.744 312.648 460.881 282.546 128.476 PRESSAVG: 41176000 16.0302 -18.7213 23.6571 -18.7213 -30.2741 34.2323 23.6571 34.2323 -20.2611 GPRESSAVG: 41176000 17.1138 -17.2203 24.6601 -20.2125 -29.5249 36.4757 26.1171 32.9721 -19.8025 TIMING: 41176000 CPU: 24128.9, 0.00965567/step Wall: 24128.9, 0.00965567/step, 23.6671 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41176000 1939.0383 10534.5637 6898.2474 93.0587 -80673.6118 426.3306 0.0000 0.0000 24329.9630 -36452.4100 309.1883 -60782.3730 -36275.3898 311.9137 -454.2243 -400.3352 351636.5699 -11.5016 -10.7379 PRESSURE: 41176500 -412.227 -170.229 7.07106 -170.229 95.4396 -99.2238 7.07106 -99.2238 253.025 GPRESSURE: 41176500 -187.399 -174.965 -20.723 -24.5654 97.857 -245.973 151.916 -130.281 79.9786 PRESSAVG: 41176500 -61.5032 -6.28978 -47.698 -6.28978 58.0043 -59.8385 -47.698 -59.8385 -11.1577 GPRESSAVG: 41176500 -60.6123 -6.72211 -47.5548 -3.90041 56.3307 -59.5807 -47.981 -59.0835 -10.0917 TIMING: 41176500 CPU: 24133.7, 0.00961567/step Wall: 24133.7, 0.00961567/step, 23.5677 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41176500 1887.4135 10435.2090 6878.3826 83.9272 -81056.4200 506.2845 0.0000 0.0000 24420.5208 -36844.6824 310.3392 -61265.2032 -36669.5964 311.5743 -21.2540 -3.1879 349431.9491 -4.8855 -4.7911 LDB: ============= START OF LOAD BALANCING ============== 24139.8 LDB: ============== END OF LOAD BALANCING =============== 24139.8 LDB: =============== DONE WITH MIGRATION ================ 24139.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24140.2 LDB: Largest compute 2465 load 0.043184 is 13.0% of average load 0.330961 LDB: Average compute 0.012443 is 3.8% of average load 0.330961 LDB: TIME 24140.2 LOAD: AVG 0.330961 MAX 0.355094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24140.2 LOAD: AVG 0.330961 MAX 0.355094 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24140.2 LOAD: AVG 0.330961 MAX 0.350243 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24140.2 LDB: =============== DONE WITH MIGRATION ================ 24140.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41177000 623.276 -138.028 62.8653 -138.028 494.048 -250.244 62.8653 -250.244 -392.27 GPRESSURE: 41177000 559.036 -242.341 32.9302 17.5616 531.628 -212.713 106.856 -122.522 -311.975 PRESSAVG: 41177000 -49.404 -39.809 -14.8731 -39.809 49.8728 -8.85535 -14.8731 -8.85535 13.2203 GPRESSAVG: 41177000 -51.8849 -40.4504 -13.3731 -40.4089 50.4888 -5.5568 -15.7142 -9.7677 14.2847 TIMING: 41177000 CPU: 24138.6, 0.00970264/step Wall: 24138.6, 0.00970264/step, 23.7796 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41177000 1922.4593 10501.1389 6838.1119 88.0442 -81173.7510 757.5978 0.0000 0.0000 24432.6825 -36633.7164 310.4937 -61066.3989 -36463.5574 311.6542 241.6846 259.5631 350629.4179 4.5631 4.2962 PRESSURE: 41177500 -154.147 -101.344 -251.52 -101.344 -707.982 -358.185 -251.52 -358.185 -913.52 GPRESSURE: 41177500 -194.511 10.4631 -326.919 -5.44334 -640.886 -250.552 -127.113 -350.329 -830.759 PRESSAVG: 41177500 1.46783 -31.143 9.71764 -31.143 34.4125 -10.2932 9.71764 -10.2932 4.51674 GPRESSAVG: 41177500 2.50717 -30.3542 9.37355 -31.1654 33.8439 -10.9248 10.6934 -10.0126 2.35794 TIMING: 41177500 CPU: 24143.4, 0.00961299/step Wall: 24143.4, 0.00961299/step, 23.5585 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41177500 1919.3012 10389.4479 6878.1486 85.7890 -81338.8556 483.0633 0.0000 0.0000 24436.3999 -37146.7056 310.5409 -61583.1055 -36976.6077 310.9941 -591.8831 -555.3852 350688.8853 13.4657 12.9030 PRESSURE: 41178000 60.5461 -219.103 -80.8986 -219.103 -366.066 69.2071 -80.8986 69.2071 -561.005 GPRESSURE: 41178000 138.129 -149.516 -196.202 -386.411 -376.857 27.0999 -114.593 86.4375 -557.331 PRESSAVG: 41178000 70.358 16.739 -29.6079 16.739 -25.9378 41.7833 -29.6079 41.7833 11.004 GPRESSAVG: 41178000 69.8295 16.349 -29.8673 15.9716 -26.8537 43.0612 -32.577 44.4425 11.2495 TIMING: 41178000 CPU: 24148.2, 0.00967876/step Wall: 24148.2, 0.00967876/step, 23.7183 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41178000 1909.2760 10529.2844 6919.5031 84.1085 -81438.0493 541.7222 0.0000 0.0000 24361.0444 -37093.1107 309.5833 -61454.1551 -36918.1985 309.5839 -288.8416 -265.3530 350711.9661 18.4747 18.0751 PRESSURE: 41178500 392.758 100.09 -209.133 100.09 115.113 195.79 -209.133 195.79 453.426 GPRESSURE: 41178500 541.948 224.563 -214.33 263.563 146.876 240.051 -185.047 161.402 463.678 PRESSAVG: 41178500 19.1722 41.5862 -53.9043 41.5862 1.51759 56.0526 -53.9043 56.0526 -2.97194 GPRESSAVG: 41178500 19.4367 37.6479 -54.8487 45.4249 2.14289 55.5751 -55.6752 55.6591 -2.74698 TIMING: 41178500 CPU: 24153.1, 0.00969566/step Wall: 24153.1, 0.00969566/step, 23.7584 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41178500 1882.0263 10503.1507 6895.7333 88.8469 -81634.3758 826.5624 0.0000 0.0000 24429.8430 -37008.2132 310.4576 -61438.0562 -36837.9662 310.4175 320.4325 384.1677 350062.6253 5.9059 6.2775 LDB: ============= START OF LOAD BALANCING ============== 24155.3 LDB: ============== END OF LOAD BALANCING =============== 24155.3 LDB: =============== DONE WITH MIGRATION ================ 24155.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24155.7 LDB: Largest compute 2465 load 0.045462 is 13.8% of average load 0.330165 LDB: Average compute 0.012456 is 3.8% of average load 0.330165 LDB: TIME 24155.7 LOAD: AVG 0.330165 MAX 0.356117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24155.7 LOAD: AVG 0.330165 MAX 0.356117 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24155.7 LOAD: AVG 0.330165 MAX 0.348513 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24155.7 LDB: =============== DONE WITH MIGRATION ================ 24155.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41179000 18.2263 204.83 -19.6918 204.83 258.295 -78.0211 -19.6918 -78.0211 -10.2538 GPRESSURE: 41179000 103.799 180.798 112.24 271.711 275.504 75.3445 123.964 -182.89 0.578585 PRESSAVG: 41179000 3.65579 43.475 -6.37859 43.475 15.4921 21.2364 -6.37859 21.2364 5.77474 GPRESSAVG: 41179000 3.3667 46.1679 -7.33684 40.6212 14.9497 21.1379 -5.3612 20.2787 6.09823 TIMING: 41179000 CPU: 24157.9, 0.00970967/step Wall: 24157.9, 0.00970967/step, 23.7914 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41179000 1923.3268 10355.0448 6882.4447 83.7070 -81418.1278 791.3368 0.0000 0.0000 24361.9014 -37020.3664 309.5942 -61382.2678 -36841.1010 311.0548 88.7559 126.6272 350548.2775 8.3075 8.1382 PRESSURE: 41179500 -263.393 -43.0558 -83.4651 -43.0558 -22.8507 5.97105 -83.4651 5.97105 -590.104 GPRESSURE: 41179500 -311.919 9.4907 -212.121 54.2089 -65.1687 77.971 -93.2743 -0.731854 -511.384 PRESSAVG: 41179500 -52.0369 -53.641 -11.6943 -53.641 2.23729 -35.7993 -11.6943 -35.7993 1.59853 GPRESSAVG: 41179500 -52.1381 -52.6435 -11.277 -53.8394 3.1339 -37.0146 -11.2217 -36.2183 1.42407 TIMING: 41179500 CPU: 24162.8, 0.0096771/step Wall: 24162.8, 0.0096771/step, 23.7102 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41179500 1946.1451 10513.1219 6941.7769 95.6193 -81173.5170 488.3818 0.0000 0.0000 24492.5182 -36695.9537 311.2541 -61188.4719 -36523.3805 310.1710 -292.1157 -296.1572 350138.6661 -16.0670 -15.8601 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 41.9142 -12.5241 65.2966 -12.5241 66.1262 -576.73 65.2966 -576.73 -245.466 GPRESSURE: 41180000 74.1659 -113.912 73.5038 19.6139 63.5294 -497.106 39.4027 -527.381 -159.467 PRESSAVG: 41180000 -69.1931 -22.5405 -28.9623 -22.5405 73.051 -26.117 -28.9623 -26.117 -12.9781 GPRESSAVG: 41180000 -69.4596 -22.223 -29.8277 -21.8341 70.0426 -22.8777 -33.4078 -26.2868 -12.6345 TIMING: 41180000 CPU: 24167.7, 0.00982782/step Wall: 24167.7, 0.00982782/step, 24.0782 hours remaining, 3914.511719 MB of memory 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 1906.6455 10445.9220 6896.8600 103.5413 -81353.2601 560.8135 0.0000 0.0000 24523.4059 -36916.0718 311.6466 -61439.4778 -36735.8366 311.5371 -45.8086 -7.2573 350967.7301 -3.0401 -4.0172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41180000 LDB: ============= START OF LOAD BALANCING ============== 24170.8 LDB: ============== END OF LOAD BALANCING =============== 24170.8 LDB: =============== DONE WITH MIGRATION ================ 24170.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24171.2 LDB: Largest compute 2465 load 0.044802 is 13.5% of average load 0.331295 LDB: Average compute 0.012470 is 3.8% of average load 0.331295 LDB: TIME 24171.2 LOAD: AVG 0.331295 MAX 0.351785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24171.2 LOAD: AVG 0.331295 MAX 0.351785 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24171.2 LOAD: AVG 0.331295 MAX 0.349474 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24171.2 LDB: =============== DONE WITH MIGRATION ================ 24171.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41180500 -847.139 119.099 151.141 119.099 -50.95 287.037 151.141 287.037 -201.447 GPRESSURE: 41180500 -830.195 97.0373 115.157 52.2789 -195.448 172.275 -36.9235 182.689 -20.9455 PRESSAVG: 41180500 48.2576 -34.2554 -49.1336 -34.2554 -40.5905 14.7482 -49.1336 14.7482 -10.7251 GPRESSAVG: 41180500 46.9302 -35.0356 -48.6937 -34.5536 -39.99 13.5553 -51.4322 13.8586 -9.68781 TIMING: 41180500 CPU: 24172.5, 0.00968374/step Wall: 24172.5, 0.00968374/step, 23.7238 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41180500 1894.0696 10466.6800 6868.7751 97.0413 -81458.3248 640.2569 0.0000 0.0000 24472.8456 -37018.6563 311.0041 -61491.5018 -36842.3253 310.6889 -366.5119 -348.8629 349602.0912 -1.0193 -0.9159 PRESSURE: 41181000 318.256 -33.7969 -152.426 -33.7969 497.751 254.261 -152.426 254.261 -232.572 GPRESSURE: 41181000 363.108 114.886 -193.155 29.8934 458.479 194.9 -253.721 176.885 -162.091 PRESSAVG: 41181000 -54.139 -77.2111 -34.4329 -77.2111 14.593 1.24109 -34.4329 1.24109 24.2739 GPRESSAVG: 41181000 -53.2217 -76.784 -35.2771 -78.0171 12.1849 2.6924 -33.5764 3.19951 25.9461 TIMING: 41181000 CPU: 24177.4, 0.00976044/step Wall: 24177.4, 0.00976044/step, 23.9104 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41181000 1850.8146 10623.4714 6894.3905 87.6221 -81536.4262 750.3438 0.0000 0.0000 24484.0368 -36845.7468 311.1463 -61329.7836 -36671.9476 311.2462 194.4786 219.8322 349313.5999 -5.0907 -5.0302 PRESSURE: 41181500 -357.433 147.214 -13.7396 147.214 -320.932 -134.17 -13.7396 -134.17 -297.288 GPRESSURE: 41181500 -375.171 172.64 -14.0885 156.868 -321.546 30.4228 61.8915 -271.007 -165.768 PRESSAVG: 41181500 68.6843 31.9822 -13.3801 31.9822 -27.4796 12.8404 -13.3801 12.8404 -20.6293 GPRESSAVG: 41181500 71.733 32.6275 -12.2999 31.9235 -27.647 14.2531 -11.562 14.4434 -19.9088 TIMING: 41181500 CPU: 24182.3, 0.00973394/step Wall: 24182.3, 0.00973394/step, 23.8441 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41181500 1925.9394 10398.9592 6910.2666 80.5526 -81538.8149 795.1939 0.0000 0.0000 24272.0556 -37155.8477 308.4524 -61427.9033 -36988.1049 310.6618 -325.2178 -287.4949 350642.6237 6.8585 8.0591 LDB: ============= START OF LOAD BALANCING ============== 24186.4 LDB: ============== END OF LOAD BALANCING =============== 24186.4 LDB: =============== DONE WITH MIGRATION ================ 24186.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24186.8 LDB: Largest compute 107 load 0.046432 is 14.1% of average load 0.330174 LDB: Average compute 0.012454 is 3.8% of average load 0.330174 LDB: TIME 24186.8 LOAD: AVG 0.330174 MAX 0.353911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24186.8 LOAD: AVG 0.330174 MAX 0.353911 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24186.8 LOAD: AVG 0.330174 MAX 0.349783 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24186.8 LDB: =============== DONE WITH MIGRATION ================ 24186.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41182000 -169.531 5.60068 -336.561 5.60068 337.606 -47.3125 -336.561 -47.3125 -105.627 GPRESSURE: 41182000 -93.9232 90.5065 -318.525 -70.8554 346.068 38.3389 -397.141 -255.216 -188.128 PRESSAVG: 41182000 2.87383 17.2504 -8.1185 17.2504 47.0097 -30.9842 -8.1185 -30.9842 34.3609 GPRESSAVG: 41182000 2.57485 15.8189 -8.15065 18.7776 48.8563 -30.7686 -7.43579 -29.8996 33.0208 TIMING: 41182000 CPU: 24187.2, 0.00977444/step Wall: 24187.2, 0.00977444/step, 23.9419 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41182000 1916.0314 10391.1502 6895.2021 93.4687 -81529.9521 658.2894 0.0000 0.0000 24383.9508 -37191.8595 309.8744 -61575.8103 -37011.0542 309.1929 20.8162 21.3389 349553.6666 28.0815 28.1507 PRESSURE: 41182500 126.591 -310.911 19.0568 -310.911 111.846 -84.2928 19.0568 -84.2928 251.736 GPRESSURE: 41182500 257.83 -138.93 -122.526 -22.6227 169.648 -173.733 -9.56772 -153.558 134.944 PRESSAVG: 41182500 -34.8532 46.6827 -31.9486 46.6827 35.4712 31.9271 -31.9486 31.9271 -10.7347 GPRESSAVG: 41182500 -35.0071 48.2097 -32.4149 46.7315 35.906 31.7064 -31.5483 29.919 -10.5146 TIMING: 41182500 CPU: 24192, 0.00974215/step Wall: 24192, 0.00974215/step, 23.8615 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41182500 1908.6053 10483.6604 6898.8782 107.5464 -81528.4629 636.1228 0.0000 0.0000 24504.6632 -36988.9866 311.4084 -61493.6498 -36806.9734 311.1104 163.3909 187.4740 349225.8652 -3.3723 -3.2052 PRESSURE: 41183000 -11.7927 56.1651 69.0469 56.1651 142.343 -101.962 69.0469 -101.962 74.4025 GPRESSURE: 41183000 62.1916 22.8168 81.3947 -74.4716 84.8931 -138.193 53.9226 17.055 60.2306 PRESSAVG: 41183000 -15.0182 7.4353 32.8659 7.4353 25.2412 -16.4028 32.8659 -16.4028 27.9644 GPRESSAVG: 41183000 -15.0106 6.88943 30.8725 8.15125 25.6632 -17.1982 33.9587 -14.8575 28.8241 TIMING: 41183000 CPU: 24196.9, 0.00976489/step Wall: 24196.9, 0.00976489/step, 23.9158 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41183000 1907.6720 10481.1334 6853.4889 87.2120 -81379.3751 652.0346 0.0000 0.0000 24256.1377 -37141.6965 308.2502 -61397.8342 -36967.1851 309.9268 68.3177 69.1051 349480.0901 12.7291 13.1589 LDB: ============= START OF LOAD BALANCING ============== 24202 LDB: ============== END OF LOAD BALANCING =============== 24202 LDB: =============== DONE WITH MIGRATION ================ 24202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24202.4 LDB: Largest compute 2578 load 0.042310 is 12.9% of average load 0.328436 LDB: Average compute 0.012451 is 3.8% of average load 0.328436 LDB: TIME 24202.4 LOAD: AVG 0.328436 MAX 0.353189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24202.4 LOAD: AVG 0.328436 MAX 0.353189 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24202.4 LOAD: AVG 0.328436 MAX 0.347285 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24202.4 LDB: =============== DONE WITH MIGRATION ================ 24202.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41183500 -249.467 -139.183 250.945 -139.183 -257.083 -49.3889 250.945 -49.3889 -268.821 GPRESSURE: 41183500 -193.016 -178.925 128.204 -138.927 -207.715 -43.9408 89.9906 26.0029 -356.583 PRESSAVG: 41183500 21.1149 3.51213 7.41949 3.51213 -19.3982 -60.9683 7.41949 -60.9683 -2.5697 GPRESSAVG: 41183500 21.0384 4.79786 6.88593 3.94776 -18.9806 -60.7633 6.17898 -62.2288 -3.18486 TIMING: 41183500 CPU: 24201.8, 0.00975841/step Wall: 24201.8, 0.00975841/step, 23.8986 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41183500 1941.0143 10339.4976 6830.3975 88.3707 -81353.9720 540.8016 0.0000 0.0000 24332.1618 -37281.7285 309.2163 -61613.8903 -37107.5658 309.7915 -258.4570 -252.4379 350157.1633 -0.2843 -0.3757 PRESSURE: 41184000 -33.7538 -395.839 148.141 -395.839 202.816 203.815 148.141 203.815 23.3705 GPRESSURE: 41184000 -10.8446 -241.313 258.908 -563.5 236.926 126.79 86.5157 43.1056 50.8307 PRESSAVG: 41184000 -24.4234 47.3844 15.0056 47.3844 58.8353 10.5959 15.0056 10.5959 24.1705 GPRESSAVG: 41184000 -25.735 46.9458 16.0107 47.085 59.7601 10.4492 15.3815 10.9952 24.7769 TIMING: 41184000 CPU: 24206.7, 0.00971051/step Wall: 24206.7, 0.00971051/step, 23.78 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41184000 1955.4669 10409.6598 6879.5653 79.8355 -81240.4251 612.5565 0.0000 0.0000 24166.7671 -37136.5739 307.1144 -61303.3411 -36962.0938 310.3030 64.1441 92.3041 350593.4755 19.5274 19.6007 PRESSURE: 41184500 -22.8726 304.049 36.0182 304.049 -4.84444 -184.941 36.0182 -184.941 -109.803 GPRESSURE: 41184500 -90.8853 263.274 159.287 248.141 53.9124 -212.321 347.148 -76.38 -12.56 PRESSAVG: 41184500 -6.63076 11.4876 5.49898 11.4876 39.6632 1.02216 5.49898 1.02216 -20.1184 GPRESSAVG: 41184500 -7.52088 10.1072 5.13778 12.6394 39.6002 2.684 5.32174 -0.565784 -20.2568 TIMING: 41184500 CPU: 24211.5, 0.00966563/step Wall: 24211.5, 0.00966563/step, 23.6687 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41184500 1917.3714 10250.6809 6852.6511 80.3396 -81468.5714 608.2300 0.0000 0.0000 24539.3739 -37219.9245 311.8496 -61759.2984 -37045.6683 309.4032 -45.8399 -16.5110 351109.5731 4.3047 3.9408 LDB: ============= START OF LOAD BALANCING ============== 24217.5 LDB: ============== END OF LOAD BALANCING =============== 24217.5 LDB: =============== DONE WITH MIGRATION ================ 24217.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24217.9 LDB: Largest compute 2463 load 0.045325 is 13.8% of average load 0.329525 LDB: Average compute 0.012422 is 3.8% of average load 0.329525 LDB: TIME 24217.9 LOAD: AVG 0.329525 MAX 0.352048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24217.9 LOAD: AVG 0.329525 MAX 0.352048 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24217.9 LOAD: AVG 0.329525 MAX 0.348988 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24217.9 LDB: =============== DONE WITH MIGRATION ================ 24217.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41185000 834.602 507.128 -148.88 507.128 192.395 416.551 -148.88 416.551 -697.985 GPRESSURE: 41185000 634.966 331.506 -293.803 405.085 283.133 421.995 -192.58 323.244 -509.635 PRESSAVG: 41185000 12.4125 47.6799 17.1282 47.6799 15.0949 14.3116 17.1282 14.3116 -14.3818 GPRESSAVG: 41185000 13.5425 49.1521 16.9086 46.7396 14.0396 13.6998 18.0896 13.8281 -15.9954 TIMING: 41185000 CPU: 24216.3, 0.00968197/step Wall: 24216.3, 0.00968197/step, 23.7074 hours remaining, 3914.511719 MB of memory 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 1873.1055 10360.7336 6821.0683 86.1472 -81214.1322 565.0072 0.0000 0.0000 24645.7054 -36862.3650 313.2008 -61508.0704 -36682.1860 310.9373 109.6707 136.1547 351488.4719 4.3752 3.8622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41185000 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: 41185500 8.38463 35.2412 -207.29 35.2412 62.9071 497.311 -207.29 497.311 890.04 GPRESSURE: 41185500 -18.2575 58.2397 -214.524 -64.4651 167.502 327.179 -35.9881 427.162 812.717 PRESSAVG: 41185500 -60.5778 40.9799 3.08456 40.9799 43.5358 -45.6114 3.08456 -45.6114 -21.2302 GPRESSAVG: 41185500 -58.9704 42.0664 4.56408 40.8085 43.5353 -46.9555 1.13128 -44.9449 -22.0071 TIMING: 41185500 CPU: 24221.1, 0.00962231/step Wall: 24221.1, 0.00962231/step, 23.56 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41185500 1940.2106 10478.4016 6862.5446 92.3514 -81455.3249 854.3909 0.0000 0.0000 24544.6309 -36682.7948 311.9164 -61227.4257 -36512.7852 310.5824 320.4438 320.6539 352035.0581 -12.7574 -12.4807 PRESSURE: 41186000 -178.148 -119.358 183.099 -119.358 131.673 239.245 183.099 239.245 488.28 GPRESSURE: 41186000 -21.7224 -61.6887 15.0211 -127.212 81.4753 71.2845 77.0995 288.713 498.757 PRESSAVG: 41186000 -49.3093 45.7221 25.5515 45.7221 15.895 -49.928 25.5515 -49.928 -7.41294 GPRESSAVG: 41186000 -48.8326 44.7007 24.8906 45.6031 16.5479 -48.2872 26.6104 -50.6215 -6.56543 TIMING: 41186000 CPU: 24226, 0.0096699/step Wall: 24226, 0.0096699/step, 23.6751 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41186000 1933.5694 10329.5616 6875.7976 107.1437 -81586.6691 858.3280 0.0000 0.0000 24575.0342 -36907.2346 312.3027 -61482.2687 -36726.8636 310.5790 147.2682 186.1698 351699.1316 -13.6091 -12.9500 PRESSURE: 41186500 -250.687 100.964 85.2937 100.964 909.326 253.976 85.2937 253.976 -161.728 GPRESSURE: 41186500 -129.203 69.4029 60.4755 399.241 861.825 179.478 98.1462 413.116 -163.825 PRESSAVG: 41186500 -18.6714 23.8134 -42.0225 23.8134 9.26542 12.6516 -42.0225 12.6516 10.9803 GPRESSAVG: 41186500 -17.7152 23.8742 -41.9101 25.8257 9.20328 13.3577 -42.5074 12.4201 10.3507 TIMING: 41186500 CPU: 24230.8, 0.00962326/step Wall: 24230.8, 0.00962326/step, 23.5596 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41186500 1926.7395 10432.0802 6903.6083 84.6321 -81483.7653 730.2828 0.0000 0.0000 24744.7762 -36661.6461 314.4598 -61406.4224 -36483.0747 311.1860 165.6371 189.5993 349653.2206 0.5248 0.6129 LDB: ============= START OF LOAD BALANCING ============== 24233 LDB: ============== END OF LOAD BALANCING =============== 24233 LDB: =============== DONE WITH MIGRATION ================ 24233 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24233.4 LDB: Largest compute 2465 load 0.044611 is 13.5% of average load 0.329771 LDB: Average compute 0.012428 is 3.8% of average load 0.329771 LDB: TIME 24233.4 LOAD: AVG 0.329771 MAX 0.355032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24233.4 LOAD: AVG 0.329771 MAX 0.355032 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24233.4 LOAD: AVG 0.329771 MAX 0.348928 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24233.4 LDB: =============== DONE WITH MIGRATION ================ 24233.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41187000 89.7295 -145.929 -27.9293 -145.929 -143.217 -332.044 -27.9293 -332.044 -195.15 GPRESSURE: 41187000 -41.7711 -195.96 -52.4967 28.5633 -18.2887 -382.721 128.417 -227.806 -140.243 PRESSAVG: 41187000 -47.6598 34.8864 -5.18841 34.8864 67.4089 24.6173 -5.18841 24.6173 -3.89678 GPRESSAVG: 41187000 -50.8041 32.8942 -4.69478 35.2537 68.144 24.8819 -3.95466 25.4818 -4.15565 TIMING: 41187000 CPU: 24235.6, 0.0096332/step Wall: 24235.6, 0.0096332/step, 23.5826 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41187000 1897.3352 10396.7076 6879.2123 82.1947 -81425.8028 690.9968 0.0000 0.0000 24393.9188 -37085.4374 310.0011 -61479.3562 -36914.6939 310.6049 -82.8793 -66.7675 350407.5096 5.2841 4.3948 PRESSURE: 41187500 55.8462 499.393 31.2219 499.393 21.088 190.168 31.2219 190.168 -151.631 GPRESSURE: 41187500 7.79506 480.93 77.3855 489.317 154.958 17.8768 43.0688 286.908 -97.3696 PRESSAVG: 41187500 -43.6662 3.84405 57.4612 3.84405 71.152 58.843 57.4612 58.843 -3.49742 GPRESSAVG: 41187500 -43.5253 3.64348 54.5362 4.01247 71.4466 58.6949 58.3583 60.156 -3.68413 TIMING: 41187500 CPU: 24240.4, 0.00962766/step Wall: 24240.4, 0.00962766/step, 23.5677 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41187500 1897.7057 10350.4866 6885.1172 93.8746 -81915.6908 843.4102 0.0000 0.0000 24457.7842 -37387.3123 310.8127 -61845.0965 -37209.0066 309.3885 -24.8988 21.7944 350801.7117 7.9961 8.0791 PRESSURE: 41188000 -352.141 250.965 265.441 250.965 -149.307 -110.149 265.441 -110.149 49.0595 GPRESSURE: 41188000 -306.083 229.45 312.438 319.643 -121.185 -84.4795 269.987 -142.61 -16.1282 PRESSAVG: 41188000 -69.6252 -38.7672 4.55202 -38.7672 29.0734 2.23116 4.55202 2.23116 -18.285 GPRESSAVG: 41188000 -68.4863 -39.2582 4.51318 -40.0728 29.1568 4.10608 3.06508 3.83523 -18.459 TIMING: 41188000 CPU: 24245.2, 0.00960886/step Wall: 24245.2, 0.00960886/step, 23.5203 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41188000 1916.8575 10579.8423 6800.8511 82.5307 -81274.7888 607.5981 0.0000 0.0000 24386.6788 -36900.4303 309.9091 -61287.1090 -36727.2233 309.4249 -150.7962 -147.7988 351796.6196 -19.6122 -19.2628 LDB: ============= START OF LOAD BALANCING ============== 24248.4 LDB: ============== END OF LOAD BALANCING =============== 24248.4 LDB: =============== DONE WITH MIGRATION ================ 24248.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24248.8 LDB: Largest compute 2577 load 0.042769 is 12.9% of average load 0.331201 LDB: Average compute 0.012487 is 3.8% of average load 0.331201 LDB: TIME 24248.8 LOAD: AVG 0.331201 MAX 0.354506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24248.8 LOAD: AVG 0.331201 MAX 0.354506 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24248.8 LOAD: AVG 0.331201 MAX 0.350085 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24248.8 LDB: =============== DONE WITH MIGRATION ================ 24248.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41188500 102.852 -217.604 -189.225 -217.604 -27.3156 124.012 -189.225 124.012 79.4489 GPRESSURE: 41188500 69.5181 -63.5289 -131.521 -116.291 15.5902 152.087 -29.1116 -21.7395 167.499 PRESSAVG: 41188500 17.9755 0.783734 -22.4782 0.783734 -1.00198 -20.2031 -22.4782 -20.2031 -20.4039 GPRESSAVG: 41188500 18.6258 1.72506 -21.3387 0.457272 -1.65015 -20.0052 -22.4103 -18.5711 -21.4094 TIMING: 41188500 CPU: 24250.1, 0.00966164/step Wall: 24250.1, 0.00966164/step, 23.6482 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41188500 1911.4655 10499.4282 6864.8470 82.8770 -81534.3988 741.6202 0.0000 0.0000 24402.5436 -37031.6173 310.1107 -61434.1610 -36846.3825 311.1837 51.6616 84.2024 351902.7926 -1.1435 -1.4779 PRESSURE: 41189000 433.953 -99.7704 88.9471 -99.7704 478.814 136.88 88.9471 136.88 214.52 GPRESSURE: 41189000 444.304 -151.639 -37.4434 -223.322 429.362 240.708 -5.08245 -76.4156 333.456 PRESSAVG: 41189000 -27.4685 -19.8283 2.7025 -19.8283 57.7501 14.622 2.7025 14.622 34.4552 GPRESSAVG: 41189000 -29.9676 -19.6674 3.12061 -21.368 57.7714 13.5418 2.74627 15.4691 35.02 TIMING: 41189000 CPU: 24254.9, 0.00958754/step Wall: 24254.9, 0.00958754/step, 23.4655 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41189000 1885.2608 10543.6566 6818.8779 89.0592 -81527.6141 491.0837 0.0000 0.0000 24534.3541 -37165.3218 311.7858 -61699.6759 -36986.4118 310.4525 375.7620 402.3741 350216.5432 21.5789 20.9413 PRESSURE: 41189500 -715.221 26.0605 -332.573 26.0605 -372.823 -54.3701 -332.573 -54.3701 438.777 GPRESSURE: 41189500 -726.805 181.488 -218.478 36.7978 -191.485 26.8603 -540.975 -178.745 353.682 PRESSAVG: 41189500 -24.196 15.2907 -9.75336 15.2907 -6.12034 -23.4648 -9.75336 -23.4648 -42.1525 GPRESSAVG: 41189500 -21.2633 14.9982 -8.99751 15.9949 -5.31991 -22.664 -11.6776 -22.5913 -42.5585 TIMING: 41189500 CPU: 24259.7, 0.00960358/step Wall: 24259.7, 0.00960358/step, 23.5034 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41189500 1905.7359 10437.5683 6891.3101 112.7329 -81316.4060 458.1653 0.0000 0.0000 24474.7449 -37036.1486 311.0282 -61510.8935 -36861.2649 311.0885 -216.4223 -188.2027 349650.3041 -24.1563 -23.0472 LDB: ============= START OF LOAD BALANCING ============== 24263.8 LDB: ============== END OF LOAD BALANCING =============== 24263.8 LDB: =============== DONE WITH MIGRATION ================ 24263.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24264.2 LDB: Largest compute 2465 load 0.041546 is 12.6% of average load 0.330840 LDB: Average compute 0.012455 is 3.8% of average load 0.330840 LDB: TIME 24264.2 LOAD: AVG 0.33084 MAX 0.352912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24264.2 LOAD: AVG 0.33084 MAX 0.352912 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24264.2 LOAD: AVG 0.33084 MAX 0.350352 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 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 41190000 WRITING COORDINATES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41190000 284.394 90.3951 -42.2236 90.3951 135.686 46.8952 -42.2236 46.8952 345.633 GPRESSURE: 41190000 332.763 6.6722 -94.9462 128.73 215.849 -217.466 129.473 40.7067 249.106 PRESSAVG: 41190000 -61.9046 19.6641 -35.0619 19.6641 15.0362 -32.9174 -35.0619 -32.9174 7.51896 GPRESSAVG: 41190000 -61.7426 19.1874 -34.7464 19.8379 14.3384 -33.7311 -33.2215 -33.5215 8.8564 TIMING: 41190000 CPU: 24264.5, 0.00968187/step Wall: 24264.5, 0.00968187/step, 23.6937 hours remaining, 3914.511719 MB of memory 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 1976.6381 10560.3846 6843.8147 90.2322 -81570.6906 660.8393 0.0000 0.0000 24300.2127 -37138.5691 308.8103 -61438.7818 -36961.5391 310.3022 255.2376 265.9062 349877.8879 -13.1165 -12.8493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41190000 WRITING VELOCITIES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41190500 145.308 262.599 410.257 262.599 -360.145 -375.307 410.257 -375.307 89.95 GPRESSURE: 41190500 127.91 60.2718 244.433 67.6686 -312.186 -380.184 475.809 -324.277 60.168 PRESSAVG: 41190500 8.4744 -7.65907 48.5851 -7.65907 10.3876 5.36696 48.5851 5.36696 5.82675 GPRESSAVG: 41190500 9.32435 -9.201 48.5806 -9.07229 9.99816 6.15548 48.6228 5.48614 6.15718 TIMING: 41190500 CPU: 24269.3, 0.00958688/step Wall: 24269.3, 0.00958688/step, 23.4599 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41190500 1959.1381 10486.0023 6883.3135 90.6931 -81424.8451 417.1796 0.0000 0.0000 24481.5073 -37107.0112 311.1142 -61588.5185 -36919.2999 310.3078 -41.6291 -41.3693 349904.0633 8.2296 8.4932 PRESSURE: 41191000 465.212 -181.408 33.2065 -181.408 132.736 395.979 33.2065 395.979 386.87 GPRESSURE: 41191000 410.291 -93.8893 17.6595 -187.348 149.145 415.51 -68.0349 362.262 463.714 PRESSAVG: 41191000 -8.02535 -3.06124 -16.0528 -3.06124 -10.3315 -35.2966 -16.0528 -35.2966 7.08343 GPRESSAVG: 41191000 -8.91447 -0.165785 -14.5866 -3.67804 -11.3068 -36.5056 -17.3089 -36.5389 5.11491 TIMING: 41191000 CPU: 24274.1, 0.0095851/step Wall: 24274.1, 0.0095851/step, 23.4542 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41191000 1909.9291 10289.4415 6878.4190 85.4055 -81434.1123 680.2762 0.0000 0.0000 24541.1236 -37049.5173 311.8718 -61590.6409 -36869.2276 310.0840 328.2729 341.0499 349551.1754 -3.7578 -5.0354 LDB: ============= START OF LOAD BALANCING ============== 24279.2 LDB: ============== END OF LOAD BALANCING =============== 24279.2 LDB: =============== DONE WITH MIGRATION ================ 24279.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24279.5 LDB: Largest compute 78 load 0.043828 is 13.2% of average load 0.330978 LDB: Average compute 0.012483 is 3.8% of average load 0.330978 LDB: TIME 24279.5 LOAD: AVG 0.330978 MAX 0.354264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24279.6 LOAD: AVG 0.330978 MAX 0.354264 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24279.6 LOAD: AVG 0.330978 MAX 0.350099 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24279.6 LDB: =============== DONE WITH MIGRATION ================ 24279.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41191500 -236.27 -48.9099 -243.92 -48.9099 -65.5058 -105.598 -243.92 -105.598 -98.838 GPRESSURE: 41191500 -164.287 -230.855 -315.325 -121.639 -125.875 -139.483 -196.631 -229.463 -38.9264 PRESSAVG: 41191500 -49.4084 -40.5879 17.1227 -40.5879 13.7575 -4.43671 17.1227 -4.43671 14.546 GPRESSAVG: 41191500 -47.9518 -42.8841 16.1824 -40.4068 12.2368 -3.11157 18.9622 -1.86137 15.8477 TIMING: 41191500 CPU: 24278.9, 0.00967655/step Wall: 24278.9, 0.00967655/step, 23.6766 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41191500 1949.8483 10629.3034 6863.9453 95.2391 -81616.5138 791.2502 0.0000 0.0000 24366.0886 -36920.8388 309.6474 -61286.9275 -36744.7541 310.4638 -133.5379 -109.6961 351201.2639 -7.0349 -6.6224 PRESSURE: 41192000 520.968 -48.5001 -10.5062 -48.5001 41.6817 209.328 -10.5062 209.328 207.7 GPRESSURE: 41192000 618.002 2.70587 -119.225 82.3231 46.1624 187.19 -24.77 147.061 153.061 PRESSAVG: 41192000 -1.98718 -15.7285 31.5906 -15.7285 23.1557 40.0477 31.5906 40.0477 -18.1064 GPRESSAVG: 41192000 -1.53667 -14.024 31.1749 -17.2111 23.483 42.1328 30.1911 39.3759 -18.1318 TIMING: 41192000 CPU: 24283.8, 0.00968727/step Wall: 24283.8, 0.00968727/step, 23.7015 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41192000 1890.4024 10433.3468 6915.4319 96.3741 -81296.8472 638.8395 0.0000 0.0000 24288.7285 -37033.7240 308.6643 -61322.4525 -36853.4953 309.8811 256.7834 272.4084 349995.0167 1.0207 1.2715 PRESSURE: 41192500 8.5341 -37.5242 424.949 -37.5242 177.032 174.305 424.949 174.305 -51.1328 GPRESSURE: 41192500 14.0496 -51.5055 444.506 -130.208 198.054 389.137 214.035 58.5702 -5.1691 PRESSAVG: 41192500 -30.7437 3.54681 70.7614 3.54681 16.3811 3.95462 70.7614 3.95462 -7.18993 GPRESSAVG: 41192500 -30.4645 4.95605 71.5498 1.10595 16.8717 5.89895 68.2135 4.43273 -7.5334 TIMING: 41192500 CPU: 24288.6, 0.0095859/step Wall: 24288.6, 0.0095859/step, 23.4522 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41192500 1857.9013 10603.0923 6876.2913 99.8825 -81238.1237 507.4473 0.0000 0.0000 24362.7369 -36930.7721 309.6048 -61293.5090 -36760.6625 310.3316 44.8110 68.9782 348918.0496 -7.1842 -7.0420 LDB: ============= START OF LOAD BALANCING ============== 24294.6 LDB: ============== END OF LOAD BALANCING =============== 24294.6 LDB: =============== DONE WITH MIGRATION ================ 24294.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24295 LDB: Largest compute 78 load 0.046071 is 14.0% of average load 0.329748 LDB: Average compute 0.012500 is 3.8% of average load 0.329748 LDB: TIME 24295 LOAD: AVG 0.329748 MAX 0.356723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24295 LOAD: AVG 0.329748 MAX 0.356723 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24295 LOAD: AVG 0.329748 MAX 0.347972 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24295 LDB: =============== DONE WITH MIGRATION ================ 24295 Info: useSync: 1 useProxySync: 0 PRESSURE: 41193000 -227.505 117.951 67.6105 117.951 -230.396 -12.4508 67.6105 -12.4508 -5.01031 GPRESSURE: 41193000 -155.934 -85.7233 8.01416 186.526 -237.134 -64.3275 81.7315 -136.651 16.2123 PRESSAVG: 41193000 -2.77794 41.8784 5.07413 41.8784 -9.38238 -14.9743 5.07413 -14.9743 11.9984 GPRESSAVG: 41193000 -4.32919 41.228 4.51136 40.6294 -8.92101 -16.5072 7.15199 -15.5456 11.4803 TIMING: 41193000 CPU: 24293.4, 0.00964147/step Wall: 24293.4, 0.00964147/step, 23.5868 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41193000 1876.4580 10352.6406 6854.1803 87.3721 -81335.6550 439.3046 0.0000 0.0000 24470.0769 -37255.6225 310.9689 -61725.6994 -37070.3245 310.2535 -154.3038 -125.6186 348579.2732 -0.0540 -0.5900 PRESSURE: 41193500 -438.394 -66.8336 -49.3622 -66.8336 146.287 -12.9149 -49.3622 -12.9149 -437.088 GPRESSURE: 41193500 -246.294 -169.704 -145.704 -198.469 71.2871 44.807 -182.805 68.6888 -475.231 PRESSAVG: 41193500 22.7057 46.3671 -18.8943 46.3671 -55.8547 -20.7409 -18.8943 -20.7409 11.7702 GPRESSAVG: 41193500 21.5768 47.9875 -19.0854 45.5479 -56.6736 -21.4421 -20.8934 -21.4169 12.5882 TIMING: 41193500 CPU: 24298.2, 0.00964467/step Wall: 24298.2, 0.00964467/step, 23.5933 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41193500 1986.4621 10466.9693 6897.1796 88.8904 -81463.5794 609.6288 0.0000 0.0000 24438.6588 -36975.7904 310.5697 -61414.4492 -36794.9105 310.8872 -243.0652 -216.7462 350377.1152 -7.1263 -7.5029 PRESSURE: 41194000 -206.254 -279.059 155.203 -279.059 269.425 -27.1664 155.203 -27.1664 309.037 GPRESSURE: 41194000 -232.147 -148.374 136.408 -302.277 313.654 -13.6317 82.2729 70.213 306.309 PRESSAVG: 41194000 -13.856 39.292 15.5809 39.292 -28.7415 -47.3512 15.5809 -47.3512 -20.7833 GPRESSAVG: 41194000 -13.9234 37.0426 15.9414 40.7793 -26.5387 -47.2064 15.739 -45.931 -21.3282 TIMING: 41194000 CPU: 24303, 0.00956151/step Wall: 24303, 0.00956151/step, 23.3885 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41194000 1921.0057 10445.1681 6906.2089 88.1716 -81423.9048 642.7073 0.0000 0.0000 24386.0205 -37034.6227 309.9007 -61420.6432 -36862.5244 311.1314 124.0692 129.2719 350244.7988 -21.1269 -20.5968 PRESSURE: 41194500 433.705 65.7008 211.755 65.7008 504.389 91.3983 211.755 91.3983 -81.5858 GPRESSURE: 41194500 225.923 -53.138 136.244 -63.196 522.924 139.165 294.898 -22.9213 164.882 PRESSAVG: 41194500 15.5672 24.9202 -29.4259 24.9202 49.2037 -36.8592 -29.4259 -36.8592 -18.5221 GPRESSAVG: 41194500 15.7018 26.1255 -30.9673 27.1877 47.7413 -38.9584 -29.0892 -37.5371 -17.9528 TIMING: 41194500 CPU: 24307.8, 0.0095699/step Wall: 24307.8, 0.0095699/step, 23.4077 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41194500 1926.6163 10464.3670 6880.3545 88.0273 -81892.7610 1022.9321 0.0000 0.0000 24229.6901 -37280.7739 307.9141 -61510.4640 -37113.5477 308.9538 285.5029 304.5765 349507.0758 15.4163 15.1634 LDB: ============= START OF LOAD BALANCING ============== 24310 LDB: ============== END OF LOAD BALANCING =============== 24310 LDB: =============== DONE WITH MIGRATION ================ 24310 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24310.3 LDB: Largest compute 111 load 0.042475 is 12.9% of average load 0.328618 LDB: Average compute 0.012414 is 3.8% of average load 0.328618 LDB: TIME 24310.3 LOAD: AVG 0.328618 MAX 0.350892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24310.3 LOAD: AVG 0.328618 MAX 0.350892 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24310.3 LOAD: AVG 0.328618 MAX 0.347224 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24310.3 LDB: =============== DONE WITH MIGRATION ================ 24310.3 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 PRESSURE: 41195000 -252.566 71.0893 -9.38748 71.0893 -654.477 -36.3311 -9.38748 -36.3311 107.927 GPRESSURE: 41195000 -292.956 7.16817 30.2156 -10.7847 -554.239 -30.515 140.365 -174.489 110.369 PRESSAVG: 41195000 -36.4684 85.33 0.440261 85.33 2.58698 26.8904 0.440261 26.8904 -3.0634 GPRESSAVG: 41195000 -37.3355 87.1513 1.41893 84.9579 2.7636 25.7526 -0.120913 27.9841 -1.65358 TIMING: 41195000 CPU: 24312.6, 0.00964838/step Wall: 24312.6, 0.00964838/step, 23.5983 hours remaining, 3914.511719 MB of memory 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 1892.5259 10361.4809 6929.9251 78.4584 -81099.4829 493.5829 0.0000 0.0000 24440.5019 -36903.0078 310.5931 -61343.5097 -36730.4687 309.0897 -266.3720 -245.6089 352154.6663 -12.3149 -12.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41195000 WRITING VELOCITIES TO RESTART FILE AT STEP 41195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41195500 -129.152 -7.96182 44.1699 -7.96182 -388.842 61.1347 44.1699 61.1348 -207.33 GPRESSURE: 41195500 -239.372 -109.305 67.1953 78.6128 -472.15 35.86 -149.441 -207.84 48.3898 PRESSAVG: 41195500 -45.8934 49.0744 -11.2587 49.0744 22.4203 -30.6828 -11.2587 -30.6828 -34.8181 GPRESSAVG: 41195500 -46.5728 47.7996 -11.5913 48.0558 22.3982 -30.838 -10.0557 -31.1022 -34.3719 TIMING: 41195500 CPU: 24317.4, 0.00960593/step Wall: 24317.4, 0.00960593/step, 23.4932 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41195500 1941.2278 10329.1161 6900.3646 91.8589 -81071.8894 565.7532 0.0000 0.0000 24210.6473 -37032.9215 307.6721 -61243.5689 -36855.6236 309.8253 -241.7747 -221.0441 351067.6469 -19.4304 -19.5155 PRESSURE: 41196000 -115.582 21.0929 30.3106 21.0929 -192.274 165.171 30.3106 165.171 2.73024 GPRESSURE: 41196000 -57.3121 -14.9599 60.8378 83.1626 -300.807 127.77 137.126 268.962 143.711 PRESSAVG: 41196000 22.5401 47.5289 -6.16907 47.5289 18.3339 9.12837 -6.16907 9.12837 0.067027 GPRESSAVG: 41196000 22.5942 46.8138 -6.9115 46.8572 17.4789 9.50094 -7.46878 6.85246 -0.522915 TIMING: 41196000 CPU: 24322.2, 0.00960841/step Wall: 24322.2, 0.00960841/step, 23.4979 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41196000 1897.0646 10406.9829 6868.6337 100.9966 -81183.7769 445.7332 0.0000 0.0000 24599.9072 -36864.4589 312.6188 -61464.3660 -36669.1135 310.5790 -101.7087 -71.4693 348961.5644 13.6470 13.1834 LDB: ============= START OF LOAD BALANCING ============== 24325.3 LDB: ============== END OF LOAD BALANCING =============== 24325.3 LDB: =============== DONE WITH MIGRATION ================ 24325.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24325.7 LDB: Largest compute 2552 load 0.044620 is 13.5% of average load 0.330486 LDB: Average compute 0.012446 is 3.8% of average load 0.330486 LDB: TIME 24325.7 LOAD: AVG 0.330486 MAX 0.352402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24325.7 LOAD: AVG 0.330486 MAX 0.352402 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24325.7 LOAD: AVG 0.330486 MAX 0.349576 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24325.7 LDB: =============== DONE WITH MIGRATION ================ 24325.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41196500 160.489 -78.1504 116.414 -78.1504 -141.291 510.477 116.414 510.477 -183.09 GPRESSURE: 41196500 362.232 -146.475 114.886 -158.831 -261.688 548.297 159.206 606.734 -180.066 PRESSAVG: 41196500 0.2077 31.495 21.7246 31.495 3.90996 10.2676 21.7246 10.2676 -27.2317 GPRESSAVG: 41196500 1.70771 29.9061 20.3069 30.2823 2.81754 9.21857 21.9275 8.26817 -26.2303 TIMING: 41196500 CPU: 24327, 0.00957091/step Wall: 24327, 0.00957091/step, 23.4049 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41196500 1918.0747 10553.1479 6901.6575 91.9078 -81116.8322 590.4189 0.0000 0.0000 24471.4587 -36590.1668 310.9865 -61061.6256 -36414.1474 310.7314 -54.6307 -26.5072 349440.4100 -7.7047 -7.2350 PRESSURE: 41197000 195.632 137.996 180.484 137.996 -38.8803 -62.583 180.484 -62.583 -104.725 GPRESSURE: 41197000 274.697 208.972 193.158 222.652 -93.2866 -201.721 237.95 47.8326 -46.4394 PRESSAVG: 41197000 -15.2981 -9.60179 -44.3215 -9.60179 13.6013 -19.4616 -44.3215 -19.4616 -31.7348 GPRESSAVG: 41197000 -16.4301 -8.60773 -43.3318 -7.18912 14.3551 -17.9654 -44.2463 -20.278 -30.9036 TIMING: 41197000 CPU: 24331.8, 0.00960084/step Wall: 24331.8, 0.00960084/step, 23.4767 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41197000 1896.8906 10341.4629 6908.6244 100.9264 -80978.1880 566.6066 0.0000 0.0000 24348.8309 -36814.8461 309.4281 -61163.6770 -36632.0365 311.5338 17.3421 44.9903 350084.6803 -11.1439 -10.9928 PRESSURE: 41197500 151.395 270.299 -304.159 270.299 506.652 -87.9993 -304.159 -87.9993 511.789 GPRESSURE: 41197500 273.102 95.493 -221.573 176.23 579.785 -186.109 -75.7444 -309.226 405.005 PRESSAVG: 41197500 -46.535 -3.09973 -5.78777 -3.09973 54.2833 -68.8955 -5.78777 -68.8955 -18.7967 GPRESSAVG: 41197500 -45.749 -3.27868 -5.90977 -3.88376 53.8295 -68.9196 -7.38699 -67.6548 -18.8199 TIMING: 41197500 CPU: 24336.6, 0.00957109/step Wall: 24336.6, 0.00957109/step, 23.4026 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41197500 1896.7697 10429.2036 6858.5293 94.5741 -81453.1714 833.6526 0.0000 0.0000 24425.5734 -36914.8688 310.4034 -61340.4423 -36738.9661 310.8426 389.9452 419.2972 350765.0615 -3.6828 -3.5798 LDB: ============= START OF LOAD BALANCING ============== 24340.7 LDB: ============== END OF LOAD BALANCING =============== 24340.7 LDB: =============== DONE WITH MIGRATION ================ 24340.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24341 LDB: Largest compute 2466 load 0.044654 is 13.6% of average load 0.328689 LDB: Average compute 0.012467 is 3.8% of average load 0.328689 LDB: TIME 24341 LOAD: AVG 0.328689 MAX 0.360231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24341 LOAD: AVG 0.328689 MAX 0.360231 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24341 LOAD: AVG 0.328689 MAX 0.347288 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24341.1 LDB: =============== DONE WITH MIGRATION ================ 24341.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41198000 205.759 -35.451 66.9509 -35.451 -167.351 22.386 66.9509 22.386 -389.4 GPRESSURE: 41198000 279.92 -48.391 72.5103 99.4579 -136.171 164.287 30.7466 -95.3064 -421.838 PRESSAVG: 41198000 -37.2088 -0.489282 34.2407 -0.489282 4.09072 -2.06364 34.2407 -2.06364 -27.1439 GPRESSAVG: 41198000 -39.1426 0.200707 32.903 -0.33433 3.48747 -2.84014 34.2489 -1.50029 -26.6151 TIMING: 41198000 CPU: 24341.3, 0.00956209/step Wall: 24341.3, 0.00956209/step, 23.3793 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41198000 1926.9180 10420.0277 6864.6456 87.3502 -81436.2621 618.2757 0.0000 0.0000 24311.9321 -37207.1129 308.9592 -61519.0450 -37033.4385 309.3328 -116.9973 -92.6966 349796.2151 -20.0873 -20.7567 PRESSURE: 41198500 120.88 307.893 280.247 307.893 -294.769 -30.4995 280.247 -30.4995 -147.547 GPRESSURE: 41198500 106.711 463.313 206.883 145.648 -270.505 90.1126 210.53 -10.7042 -72.0474 PRESSAVG: 41198500 1.39552 27.2513 44.4374 27.2513 -47.8059 -10.0489 44.4374 -10.0489 0.797307 GPRESSAVG: 41198500 1.53671 27.8359 46.7257 27.6543 -47.9437 -12.424 41.7738 -9.67778 -0.353556 TIMING: 41198500 CPU: 24346.1, 0.00951782/step Wall: 24346.1, 0.00951782/step, 23.2697 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41198500 1907.8224 10434.0437 6842.7044 88.1778 -81363.7651 490.2754 0.0000 0.0000 24566.9276 -37033.8138 312.1997 -61600.7413 -36853.2367 309.9324 -107.1453 -78.6137 350170.3201 -15.2043 -15.5868 PRESSURE: 41199000 -355.427 -142.958 -110.012 -142.958 -438.706 282.809 -110.012 282.809 -457.067 GPRESSURE: 41199000 -301.734 -231.796 -130.335 88.3998 -485.979 207.634 -137.305 435.64 -367.829 PRESSAVG: 41199000 59.6719 -27.8186 4.45197 -27.8186 -7.52155 -56.6144 4.45197 -56.6144 -9.10864 GPRESSAVG: 41199000 59.7057 -28.2016 4.44252 -28.4262 -5.929 -56.8772 3.0888 -56.8725 -10.9038 TIMING: 41199000 CPU: 24350.9, 0.00965307/step Wall: 24350.9, 0.00965307/step, 23.5991 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41199000 1911.6750 10479.1706 6941.4100 92.6976 -81137.7332 450.6502 0.0000 0.0000 24453.2366 -36808.8930 310.7549 -61262.1296 -36643.3587 311.0238 -417.0666 -385.1805 350470.2080 14.3472 14.2910 LDB: ============= START OF LOAD BALANCING ============== 24356 LDB: ============== END OF LOAD BALANCING =============== 24356 LDB: =============== DONE WITH MIGRATION ================ 24356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24356.4 LDB: Largest compute 2562 load 0.044019 is 13.4% of average load 0.328872 LDB: Average compute 0.012438 is 3.8% of average load 0.328872 LDB: TIME 24356.4 LOAD: AVG 0.328872 MAX 0.363455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24356.4 LOAD: AVG 0.328872 MAX 0.363455 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24356.4 LOAD: AVG 0.328872 MAX 0.347953 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24356.4 LDB: =============== DONE WITH MIGRATION ================ 24356.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41199500 -201.115 157.742 -24.9891 157.742 -631.557 133.48 -24.9891 133.48 -425.52 GPRESSURE: 41199500 -404.426 -93.7429 -126.329 186.671 -475.038 -29.742 -58.4319 0.210373 -299.66 PRESSAVG: 41199500 1.51003 16.9803 -25.19 16.9803 -8.46193 -14.4057 -25.19 -14.4057 3.93769 GPRESSAVG: 41199500 1.53412 16.9599 -25.674 16.7266 -9.6732 -13.4881 -23.4485 -13.8758 4.75766 TIMING: 41199500 CPU: 24355.8, 0.00965156/step Wall: 24355.8, 0.00965156/step, 23.594 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41199500 1945.4876 10442.9128 6883.4503 98.7425 -81463.8223 699.7711 0.0000 0.0000 24282.2765 -37111.1815 308.5823 -61393.4580 -36936.9493 310.3262 -419.3973 -393.0416 350773.4403 -1.0047 -1.1271 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 -146.004 -149.141 -302.991 -149.141 -177.478 166.83 -302.991 166.83 -488.011 GPRESSURE: 41200000 -277.296 -239.959 -320.138 -107.562 -180.716 -22.0195 -210.547 144.963 -327.055 PRESSAVG: 41200000 -71.2558 54.4251 -36.6335 54.4251 27.8405 -10.7411 -36.6335 -10.7411 -2.9574 GPRESSAVG: 41200000 -72.4918 53.0381 -35.748 56.6566 28.8714 -10.2301 -37.0952 -10.6767 -3.92971 TIMING: 41200000 CPU: 24360.6, 0.00967492/step Wall: 24360.6, 0.00967492/step, 23.6498 hours remaining, 3914.511719 MB of memory 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 1902.6641 10368.2663 6907.5692 87.5697 -81246.5136 545.3614 0.0000 0.0000 24406.0123 -37029.0706 310.1548 -61435.0829 -36847.7212 308.9369 -270.4979 -261.6891 351002.2282 -15.4576 -15.8500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41200000 PRESSURE: 41200500 342.877 186.605 -52.7125 186.605 392.168 137.384 -52.7125 137.384 318.1 GPRESSURE: 41200500 307.109 169.662 -62.7624 201.054 386.419 107.727 24.8016 26.8161 372.877 PRESSAVG: 41200500 -5.78319 -24.426 10.7194 -24.426 10.0762 -16.4125 10.7194 -16.4125 16.9172 GPRESSAVG: 41200500 -3.95755 -25.5291 8.85018 -27.4637 9.91905 -14.685 15.3734 -17.0584 15.201 TIMING: 41200500 CPU: 24365.4, 0.00965998/step Wall: 24365.4, 0.00965998/step, 23.6119 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41200500 1817.4285 10371.8397 6891.8408 92.9389 -81631.5948 786.8112 0.0000 0.0000 24278.4348 -37392.3010 308.5335 -61670.7358 -37216.5695 309.1296 351.0483 355.4684 349319.5492 7.0701 7.0542 LDB: ============= START OF LOAD BALANCING ============== 24371.5 LDB: ============== END OF LOAD BALANCING =============== 24371.5 LDB: =============== DONE WITH MIGRATION ================ 24371.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24371.9 LDB: Largest compute 2463 load 0.043361 is 13.2% of average load 0.329175 LDB: Average compute 0.012454 is 3.8% of average load 0.329175 LDB: TIME 24371.9 LOAD: AVG 0.329175 MAX 0.364517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24371.9 LOAD: AVG 0.329175 MAX 0.364517 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24371.9 LOAD: AVG 0.329175 MAX 0.348119 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24371.9 LDB: =============== DONE WITH MIGRATION ================ 24371.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41201000 203.661 -208.042 -146.019 -208.042 -452.572 135.225 -146.019 135.225 -260.664 GPRESSURE: 41201000 131.244 -69.7215 -80.3275 -121.098 -396.405 141.165 -164.676 221.844 -239.686 PRESSAVG: 41201000 -50.0112 -22.2471 13.8737 -22.2471 26.6921 -13.0138 13.8737 -13.0138 -20.9705 GPRESSAVG: 41201000 -49.7832 -21.72 12.9518 -23.6326 24.9099 -13.6085 13.4646 -12.2249 -19.7367 TIMING: 41201000 CPU: 24370.3, 0.00972537/step Wall: 24370.3, 0.00972537/step, 23.7704 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41201000 1918.2075 10507.9592 6877.1793 96.1669 -81199.3555 459.2118 0.0000 0.0000 24269.4685 -37071.1624 308.4196 -61340.6309 -36895.4074 309.7102 -169.8583 -168.2824 350376.2279 -14.7632 -14.8700 PRESSURE: 41201500 43.3697 235.763 -173.642 235.763 312.671 52.2378 -173.642 52.2378 -14.5242 GPRESSURE: 41201500 -84.0792 104.522 -260.195 95.9053 348.069 -79.8408 -167.863 -72.8474 116.454 PRESSAVG: 41201500 -31.2242 -19.6252 -32.95 -19.6252 41.2814 47.1245 -32.95 47.1245 5.71813 GPRESSAVG: 41201500 -32.0421 -18.6373 -33.2827 -19.5761 40.9596 46.676 -33.2726 47.4049 5.16104 TIMING: 41201500 CPU: 24375.1, 0.0095979/step Wall: 24375.1, 0.0095979/step, 23.4575 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41201500 1882.2426 10373.5375 6908.1913 81.8874 -81266.2348 557.1088 0.0000 0.0000 24551.0977 -36912.1695 311.9985 -61463.2673 -36730.8186 310.2868 113.8388 126.8148 349997.6662 5.2584 4.6928 PRESSURE: 41202000 554.959 52.362 -249.958 52.362 165.614 61.1638 -249.958 61.1638 128.49 GPRESSURE: 41202000 492.348 67.9186 -94.6697 -178.898 162.123 82.8587 -227.708 55.7148 168.268 PRESSAVG: 41202000 32.6972 -17.0854 39.3619 -17.0854 -11.2428 -7.67714 39.3619 -7.67714 12.1896 GPRESSAVG: 41202000 32.2595 -16.9025 38.9896 -17.763 -11.6504 -7.26844 41.3534 -7.04954 9.94611 TIMING: 41202000 CPU: 24379.9, 0.00967819/step Wall: 24379.9, 0.00967819/step, 23.6524 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41202000 1909.3584 10438.7856 6908.4345 87.8031 -81754.9949 913.8341 0.0000 0.0000 24383.2421 -37113.5371 309.8654 -61496.7793 -36930.9624 310.6956 283.0214 274.2461 349650.8180 11.2147 10.1851 PRESSURE: 41202500 509.903 -138.56 -9.65505 -138.56 -62.2694 279.238 -9.65505 279.238 -94.933 GPRESSURE: 41202500 455.827 -71.2519 -22.9878 -125.168 10.9685 373.112 76.6575 264.398 -50.3087 PRESSAVG: 41202500 15.7481 -13.6641 -8.19537 -13.6641 -58.8015 41.8094 -8.19537 41.8094 -24.0604 GPRESSAVG: 41202500 13.5616 -15.5798 -8.51446 -11.9477 -59.4829 43.2879 -8.38208 39.8611 -22.2323 TIMING: 41202500 CPU: 24384.7, 0.00963495/step Wall: 24384.7, 0.00963495/step, 23.5454 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41202500 1923.7776 10444.6105 6839.9554 89.4835 -81368.5307 667.0952 0.0000 0.0000 24400.1073 -37003.5011 310.0797 -61403.6085 -36817.4890 311.4432 117.5669 138.8288 349780.9517 -22.3713 -22.7179 LDB: ============= START OF LOAD BALANCING ============== 24386.9 LDB: ============== END OF LOAD BALANCING =============== 24386.9 LDB: =============== DONE WITH MIGRATION ================ 24386.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24387.3 LDB: Largest compute 112 load 0.042973 is 13.0% of average load 0.330160 LDB: Average compute 0.012470 is 3.8% of average load 0.330160 LDB: TIME 24387.3 LOAD: AVG 0.33016 MAX 0.356915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24387.3 LOAD: AVG 0.33016 MAX 0.356915 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24387.3 LOAD: AVG 0.33016 MAX 0.34973 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24387.3 LDB: =============== DONE WITH MIGRATION ================ 24387.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41203000 328.098 121.559 378.766 121.559 166.851 59.9566 378.766 59.9566 310.381 GPRESSURE: 41203000 434.004 94.6891 352.266 53.8327 154.436 215.664 324.862 8.85386 283.455 PRESSAVG: 41203000 87.7354 -7.28728 10.2482 -7.28728 -29.8994 -3.53138 10.2482 -3.53138 -2.99676 GPRESSAVG: 41203000 88.3981 -8.59333 11.3225 -5.30188 -30.9659 -2.3044 9.5254 -3.12406 -4.24304 TIMING: 41203000 CPU: 24389.6, 0.00978415/step Wall: 24389.6, 0.00978415/step, 23.9087 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41203000 1880.4857 10579.8586 6878.2252 97.4596 -81793.6013 941.8540 0.0000 0.0000 24358.3150 -37057.4031 309.5486 -61415.7181 -36882.1587 310.7659 268.4432 290.6318 348142.4544 18.2798 17.7297 PRESSURE: 41203500 27.5629 -353.945 -339.392 -353.945 -199.739 -379.011 -339.392 -379.011 -487.083 GPRESSURE: 41203500 -40.7675 -427.174 -347.999 -405.703 -155.436 -439.156 -245.859 -291.984 -406.59 PRESSAVG: 41203500 29.3841 41.9685 33.9222 41.9685 -8.63506 -30.6654 33.9222 -30.6654 4.973 GPRESSAVG: 41203500 28.075 42.9612 32.9785 41.3433 -9.39195 -30.5132 33.1851 -33.6566 6.82873 TIMING: 41203500 CPU: 24394.5, 0.00969443/step Wall: 24394.5, 0.00969443/step, 23.6881 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41203500 1931.4079 10416.9366 6855.4876 84.7418 -81428.6112 453.2897 0.0000 0.0000 24702.1410 -36984.6064 313.9180 -61686.7474 -36802.6616 310.7802 -219.7532 -200.9312 349147.9349 8.5740 8.5039 PRESSURE: 41204000 229.484 101.489 -447.831 101.489 812.33 225.998 -447.831 225.998 21.4102 GPRESSURE: 41204000 208.432 105.801 -376.644 35.6511 631.294 263.549 -396.973 99.1571 180.41 PRESSAVG: 41204000 -35.9143 -22.2125 37.4136 -22.2125 33.4672 2.73115 37.4136 2.73115 7.57462 GPRESSAVG: 41204000 -34.4538 -22.0738 37.7503 -24.2929 33.5673 0.633908 35.9098 3.21406 8.88184 TIMING: 41204000 CPU: 24399.3, 0.00971997/step Wall: 24399.3, 0.00971997/step, 23.7491 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41204000 1905.7598 10438.2050 6849.5123 92.5785 -81731.8669 814.2707 0.0000 0.0000 24401.5719 -37229.9686 310.0984 -61631.5406 -37055.1403 309.6362 354.4083 340.0455 348387.1901 1.7092 2.6651 LDB: ============= START OF LOAD BALANCING ============== 24402.5 LDB: ============== END OF LOAD BALANCING =============== 24402.5 LDB: =============== DONE WITH MIGRATION ================ 24402.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24402.9 LDB: Largest compute 111 load 0.041651 is 12.6% of average load 0.329882 LDB: Average compute 0.012480 is 3.8% of average load 0.329882 LDB: TIME 24402.9 LOAD: AVG 0.329882 MAX 0.353076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24402.9 LOAD: AVG 0.329882 MAX 0.353076 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24402.9 LOAD: AVG 0.329882 MAX 0.348029 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24402.9 LDB: =============== DONE WITH MIGRATION ================ 24402.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41204500 373.185 58.9127 238.983 58.9127 159.235 -7.2648 238.983 -7.2648 -7.46231 GPRESSURE: 41204500 364.394 19.6158 292.626 -9.8969 203.532 -22.2149 158.349 -158.404 -30.8175 PRESSAVG: 41204500 1.81134 -3.56738 8.75879 -3.56738 9.03129 -37.249 8.75879 -37.249 30.8863 GPRESSAVG: 41204500 0.248752 -2.67063 9.17142 -2.35481 10.5641 -37.8538 11.5184 -35.6792 30.6865 TIMING: 41204500 CPU: 24404.2, 0.00974684/step Wall: 24404.2, 0.00974684/step, 23.8134 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41204500 1918.1278 10372.4611 6875.3912 92.7724 -81540.9541 599.3379 0.0000 0.0000 24400.8577 -37282.0060 310.0893 -61682.8637 -37098.7174 309.1371 174.9860 179.0359 350543.5371 13.9096 13.8331 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 247.537 264.855 -99.2327 264.855 -523.564 347.901 -99.2327 347.901 -244.74 GPRESSURE: 41205000 141.717 328.892 39.4356 25.3502 -443.936 306.6 -67.9263 339.765 -214.763 PRESSAVG: 41205000 -11.1125 1.14998 118.388 1.14998 -16.8019 -8.5432 118.388 -8.5432 31.7155 GPRESSAVG: 41205000 -13.7715 3.04668 116.828 2.05069 -16.6544 -8.29341 117.985 -8.11181 30.593 TIMING: 41205000 CPU: 24409.1, 0.00980667/step Wall: 24409.1, 0.00980667/step, 23.9582 hours remaining, 3914.511719 MB of memory 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 1899.5001 10336.5040 6847.7846 95.5896 -81260.1619 563.0542 0.0000 0.0000 24501.9484 -37015.7811 311.3739 -61517.7295 -36845.9041 309.3326 -173.5888 -172.3275 351430.3602 1.2671 0.0557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41205000 PRESSURE: 41205500 -440.226 138.557 336.809 138.557 139.999 -262.243 336.809 -262.243 -471.191 GPRESSURE: 41205500 -514.966 47.2217 357.662 208.042 159.395 -280.544 184.337 -14.8339 -387.218 PRESSAVG: 41205500 -6.0146 18.2594 33.6167 18.2594 7.87617 38.8281 33.6167 38.8281 -20.8041 GPRESSAVG: 41205500 -5.70579 19.1529 33.5019 17.5652 7.55581 38.3579 35.0446 38.4023 -18.9084 TIMING: 41205500 CPU: 24413.9, 0.00965769/step Wall: 24413.9, 0.00965769/step, 23.5929 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41205500 1928.3388 10573.3954 6915.4061 83.6338 -81467.7700 729.8978 0.0000 0.0000 24414.9716 -36822.1265 310.2686 -61237.0982 -36643.9704 310.8704 -257.1395 -247.5961 350491.2903 -6.3142 -5.6861 LDB: ============= START OF LOAD BALANCING ============== 24418 LDB: ============== END OF LOAD BALANCING =============== 24418 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24418 LDB: ============= START OF LOAD BALANCING ============== 24418.4 LDB: Largest compute 2465 load 0.043549 is 13.2% of average load 0.330726 LDB: Average compute 0.012427 is 3.8% of average load 0.330726 LDB: TIME 24418.4 LOAD: AVG 0.330726 MAX 0.358022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24418.4 LOAD: AVG 0.330726 MAX 0.358022 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24418.4 LOAD: AVG 0.330726 MAX 0.349825 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24418.4 LDB: =============== DONE WITH MIGRATION ================ 24418.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41206000 -268.888 -84.9838 331.628 -84.9838 -300.511 93.2797 331.628 93.2797 -230.298 GPRESSURE: 41206000 -267.394 -289.007 267.367 -21.8393 -270.17 -94.9208 381.284 279.266 -187.6 PRESSAVG: 41206000 -64.3595 12.2883 27.7761 12.2883 61.7363 28.5687 27.7761 28.5687 10.9137 GPRESSAVG: 41206000 -63.3922 13.8829 27.0917 12.5937 59.5005 29.1297 27.8138 28.7682 11.0986 TIMING: 41206000 CPU: 24418.8, 0.00961172/step Wall: 24418.8, 0.00961173/step, 23.4793 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41206000 1959.0984 10352.8552 6929.1205 91.4719 -81392.8735 574.3596 0.0000 0.0000 24468.6420 -37017.3260 310.9507 -61485.9679 -36827.7627 311.6568 -266.5654 -241.7213 349909.0497 2.7635 2.4023 PRESSURE: 41206500 -407.779 -162.213 -367.602 -162.213 -907.604 -175.184 -367.602 -175.184 -82.3122 GPRESSURE: 41206500 -358.57 -85.2826 -338.63 52.5535 -834.254 -136.841 -320.088 -96.8762 -81.853 PRESSAVG: 41206500 57.0419 -15.0943 -20.8889 -15.0943 -32.2854 -23.6099 -20.8889 -23.6099 33.0364 GPRESSAVG: 41206500 58.1974 -15.4947 -19.5525 -13.0653 -31.816 -22.2791 -21.391 -23.8996 32.6069 TIMING: 41206500 CPU: 24423.6, 0.00962188/step Wall: 24423.6, 0.00962188/step, 23.5028 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41206500 1892.9164 10401.5113 6865.5656 87.4320 -81268.4385 644.4770 0.0000 0.0000 24522.1946 -36854.3416 311.6312 -61376.5362 -36674.4377 310.1761 -465.8985 -424.8923 351332.4273 19.2643 19.6628 PRESSURE: 41207000 521.056 -176.012 -75.391 -176.012 -129.84 -96.8951 -75.391 -96.8951 -630.864 GPRESSURE: 41207000 476.233 -389.87 -82.0709 -24.4251 -2.59408 -128.719 -38.8921 -4.23214 -627.492 PRESSAVG: 41207000 7.66355 6.21183 -25.6728 6.21183 7.45707 8.48038 -25.6728 8.48038 -8.9942 GPRESSAVG: 41207000 8.23958 6.08999 -26.9328 6.1357 7.78419 6.71739 -25.6934 9.37882 -8.96683 TIMING: 41207000 CPU: 24428.4, 0.00963295/step Wall: 24428.4, 0.00963295/step, 23.5285 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41207000 1881.7316 10512.0544 6873.0326 95.3403 -81291.8470 504.5026 0.0000 0.0000 24330.1636 -37095.0220 309.1909 -61425.1855 -36915.7685 310.6762 -79.8829 -51.2841 350929.0187 2.0421 2.3523 LDB: ============= START OF LOAD BALANCING ============== 24433.5 LDB: ============== END OF LOAD BALANCING =============== 24433.5 LDB: =============== DONE WITH MIGRATION ================ 24433.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24433.8 LDB: Largest compute 77 load 0.044563 is 13.5% of average load 0.329579 LDB: Average compute 0.012445 is 3.8% of average load 0.329579 LDB: TIME 24433.8 LOAD: AVG 0.329579 MAX 0.355181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24433.8 LOAD: AVG 0.329579 MAX 0.355181 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24433.8 LOAD: AVG 0.329579 MAX 0.349049 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24433.8 LDB: =============== DONE WITH MIGRATION ================ 24433.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41207500 -176.937 -135.068 164.466 -135.068 -534.003 540.285 164.466 540.285 -167.398 GPRESSURE: 41207500 -199.769 -42.2778 198.231 -222.116 -503.5 542.798 72.9202 377.608 -153.506 PRESSAVG: 41207500 53.7525 -13.4362 -22.9971 -13.4362 -37.5941 54.6487 -22.9971 54.6487 15.6091 GPRESSAVG: 41207500 52.1275 -13.9401 -20.9034 -13.3712 -38.2321 55.1966 -21.5245 51.9041 18.3871 TIMING: 41207500 CPU: 24433.2, 0.00966875/step Wall: 24433.2, 0.00966875/step, 23.6146 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41207500 1947.5541 10377.2115 6835.7541 82.3472 -81139.8307 465.6273 0.0000 0.0000 24423.6794 -37007.6570 310.3793 -61431.3364 -36828.7401 309.7774 -292.7792 -285.5917 351383.0841 10.5892 10.7608 PRESSURE: 41208000 176.611 -165.13 -46.4701 -165.13 -40.1652 61.6771 -46.4701 61.6771 156.04 GPRESSURE: 41208000 336.464 -272.775 -36.8396 -216.892 -54.907 -113.168 -249.105 96.0381 40.6435 PRESSAVG: 41208000 -19.0004 33.7671 14.6367 33.7671 -33.9155 38.9476 14.6367 38.9476 17.1439 GPRESSAVG: 41208000 -18.9341 34.669 13.9196 31.9281 -32.2843 35.8176 13.527 39.9735 16.0547 TIMING: 41208000 CPU: 24438, 0.00957626/step Wall: 24438, 0.00957626/step, 23.3874 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41208000 1929.0544 10542.0303 6910.5152 77.1297 -81520.2931 631.9704 0.0000 0.0000 24334.3348 -37095.2583 309.2439 -61429.5930 -36918.1580 310.0904 97.4953 107.4003 350483.4103 -11.9240 -11.7213 PRESSURE: 41208500 59.0152 70.2094 -208.818 70.2094 42.2724 -289.948 -208.818 -289.948 631.948 GPRESSURE: 41208500 194.865 33.5983 54.9896 100.869 43.1922 -122.72 -368.961 -203.879 598.667 PRESSAVG: 41208500 -8.65897 -0.951855 -34.7008 -0.951855 17.2382 18.4863 -34.7008 18.4863 10.9263 GPRESSAVG: 41208500 -8.96045 -2.28541 -34.5501 0.175235 17.9314 19.7578 -36.6068 20.2806 11.5486 TIMING: 41208500 CPU: 24442.8, 0.00959262/step Wall: 24442.8, 0.00959262/step, 23.426 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41208500 1906.9052 10432.5611 6900.1124 85.9862 -81547.3228 575.2075 0.0000 0.0000 24469.2348 -37177.3155 310.9582 -61646.5503 -37000.9774 309.7018 244.4117 278.9081 348931.2443 6.5019 6.8398 LDB: ============= START OF LOAD BALANCING ============== 24448.8 LDB: ============== END OF LOAD BALANCING =============== 24448.8 LDB: =============== DONE WITH MIGRATION ================ 24448.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24449.2 LDB: Largest compute 119 load 0.046246 is 14.0% of average load 0.329154 LDB: Average compute 0.012436 is 3.8% of average load 0.329154 LDB: TIME 24449.2 LOAD: AVG 0.329154 MAX 0.349495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24449.2 LOAD: AVG 0.329154 MAX 0.349495 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24449.2 LOAD: AVG 0.329154 MAX 0.348644 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24449.2 LDB: =============== DONE WITH MIGRATION ================ 24449.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41209000 -510.882 -234.37 -129.774 -234.37 357.665 -30.6099 -129.774 -30.6099 -499.884 GPRESSURE: 41209000 -539.478 -364.67 -106.223 -238.992 293.105 125.328 -130.227 -30.9628 -444.7 PRESSAVG: 41209000 39.9359 -5.2993 6.17439 -5.2993 -43.235 35.0758 6.17439 35.0758 1.03363 GPRESSAVG: 41209000 39.5026 -5.11532 6.30279 -7.00984 -42.5545 36.0433 7.87176 34.4732 1.27748 TIMING: 41209000 CPU: 24447.6, 0.00964569/step Wall: 24447.6, 0.00964569/step, 23.5542 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41209000 1866.4933 10425.2070 6811.3351 94.3665 -81405.1078 608.4299 0.0000 0.0000 24422.1356 -37177.1405 310.3597 -61599.2760 -36994.2751 310.4133 -217.7002 -230.3578 350802.4291 -0.7551 -0.5914 PRESSURE: 41209500 364.948 83.2792 -159.42 83.2792 588.97 -98.6901 -159.42 -98.6901 7.25635 GPRESSURE: 41209500 330.311 -29.6084 11.5679 210.168 621.483 162.609 -253.531 -156.137 66.6634 PRESSAVG: 41209500 5.92383 -8.49234 -35.2243 -8.49234 -30.2976 -24.212 -35.2243 -24.212 6.04395 GPRESSAVG: 41209500 4.99695 -9.1077 -34.2141 -6.69599 -29.3803 -25.789 -38.2786 -22.7768 6.12366 TIMING: 41209500 CPU: 24452.4, 0.0095704/step Wall: 24452.4, 0.0095704/step, 23.3691 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41209500 1915.0354 10396.5987 6830.3295 96.4251 -81469.7135 871.0929 0.0000 0.0000 24521.0295 -36839.2023 311.6164 -61360.2318 -36656.4015 309.8429 320.3912 339.4857 350281.7456 -6.1099 -6.0866 WRITING COORDINATES TO DCD FILE AT STEP 41210000 WRITING COORDINATES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41210000 -438.291 42.868 64.0719 42.868 64.769 -32.5285 64.0719 -32.5285 213.994 GPRESSURE: 41210000 -397.513 137.91 90.8364 122.89 218.543 90.2187 48.9776 168.976 150.185 PRESSAVG: 41210000 -9.6887 9.07635 -36.2042 9.07635 -32.8247 -11.3384 -36.2042 -11.3384 -1.32702 GPRESSAVG: 41210000 -9.32977 7.19175 -36.4338 7.9127 -31.1518 -13.2368 -35.4022 -11.8907 -2.10658 TIMING: 41210000 CPU: 24457.2, 0.00962483/step Wall: 24457.2, 0.00962483/step, 23.5006 hours remaining, 3914.511719 MB of memory 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 1908.6800 10378.5200 6900.6377 75.1962 -81601.0763 680.8482 0.0000 0.0000 24383.6925 -37273.5017 309.8711 -61657.1942 -37099.4446 311.3240 -53.1759 -9.5949 349563.1050 -14.6135 -14.1961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41210000 WRITING VELOCITIES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41210500 -324.412 -188.194 322.346 -188.194 -471.749 158.409 322.346 158.409 162.366 GPRESSURE: 41210500 -236.983 -76.8104 209.081 -16.0025 -379.168 163.122 374.322 286.779 36.7027 PRESSAVG: 41210500 15.0014 -37.0481 17.2687 -37.0481 -2.27673 -19.1277 17.2687 -19.1277 -0.258456 GPRESSAVG: 41210500 15.9932 -39.1003 18.1848 -37.5628 -3.02801 -20.5141 16.4875 -18.9519 0.157841 TIMING: 41210500 CPU: 24462, 0.00964214/step Wall: 24462, 0.00964214/step, 23.5415 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41210500 1932.2113 10302.7860 6837.8901 85.3309 -81429.4183 615.1256 0.0000 0.0000 24402.8175 -37253.2568 310.1142 -61656.0744 -37065.6354 310.0843 -211.2650 -193.1494 352297.3043 4.1554 4.3743 LDB: ============= START OF LOAD BALANCING ============== 24464.2 LDB: ============== END OF LOAD BALANCING =============== 24464.2 LDB: =============== DONE WITH MIGRATION ================ 24464.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24464.6 LDB: Largest compute 78 load 0.043835 is 13.3% of average load 0.328659 LDB: Average compute 0.012412 is 3.8% of average load 0.328659 LDB: TIME 24464.6 LOAD: AVG 0.328659 MAX 0.352504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24464.6 LOAD: AVG 0.328659 MAX 0.352504 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24464.6 LOAD: AVG 0.328659 MAX 0.347401 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24464.6 LDB: =============== DONE WITH MIGRATION ================ 24464.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41211000 -24.7326 168.91 245.773 168.91 -467.714 -221.672 245.773 -221.672 207.58 GPRESSURE: 41211000 -90.5338 121.219 148.349 153.208 -375.287 -253.129 54.7535 -150.042 230.099 PRESSAVG: 41211000 61.8145 49.595 45.0399 49.595 -62.6162 -2.8324 45.0399 -2.8324 -7.45113 GPRESSAVG: 41211000 61.8015 50.0302 43.5089 47.8145 -61.6853 -2.24281 47.4191 -1.04405 -7.26048 TIMING: 41211000 CPU: 24466.9, 0.0096493/step Wall: 24466.9, 0.0096493/step, 23.5577 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41211000 1892.5640 10523.3265 6916.4395 101.2289 -81330.9535 500.9622 0.0000 0.0000 24081.1793 -37315.2529 306.0268 -61396.4323 -37141.7964 309.1925 -94.9554 -78.5741 351472.0572 -2.7510 -2.3814 PRESSURE: 41211500 -518.944 306.677 57.2048 306.677 137.152 102.581 57.2048 102.581 -703.812 GPRESSURE: 41211500 -570.312 400.06 192.843 422.577 167.872 154.551 -32.6144 179.551 -592.726 PRESSAVG: 41211500 29.35 28.1868 23.023 28.1868 -19.6794 -66.9409 23.023 -66.9409 28.0876 GPRESSAVG: 41211500 27.474 27.8757 23.1197 32.2985 -18.8251 -66.1797 23.0801 -67.5147 27.6472 TIMING: 41211500 CPU: 24471.7, 0.00966087/step Wall: 24471.7, 0.00966087/step, 23.5846 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41211500 1923.6269 10561.7484 6880.8103 89.1914 -81373.0553 483.3078 0.0000 0.0000 24251.1354 -37183.2350 308.1866 -61434.3705 -37022.2713 309.3946 -361.8680 -331.7218 350653.6706 12.5861 12.0987 PRESSURE: 41212000 631.44 43.8099 -236.016 43.8099 -305.895 -136.103 -236.016 -136.103 515.297 GPRESSURE: 41212000 512.455 44.9262 -142.624 -27.4004 -187.691 -199.047 -87.4436 -201.162 628.085 PRESSAVG: 41212000 13.3123 66.5959 17.3512 66.5959 -4.57097 9.53141 17.3512 9.53141 4.58903 GPRESSAVG: 41212000 14.3631 67.3469 16.721 66.2167 -6.02292 9.14717 16.0158 8.39081 4.05542 TIMING: 41212000 CPU: 24476.5, 0.00961676/step Wall: 24476.5, 0.00961676/step, 23.4756 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41212000 1899.2497 10455.7055 6857.9156 84.4090 -81456.7082 699.7560 0.0000 0.0000 24342.1756 -37117.4968 309.3435 -61459.6724 -36940.7978 309.7605 280.2809 317.6162 352144.4394 4.4434 4.1319 LDB: ============= START OF LOAD BALANCING ============== 24479.7 LDB: ============== END OF LOAD BALANCING =============== 24479.7 LDB: =============== DONE WITH MIGRATION ================ 24479.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24480 LDB: Largest compute 2466 load 0.045377 is 13.8% of average load 0.329148 LDB: Average compute 0.012427 is 3.8% of average load 0.329148 LDB: TIME 24480 LOAD: AVG 0.329148 MAX 0.357581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24480 LOAD: AVG 0.329148 MAX 0.357581 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24480 LOAD: AVG 0.329148 MAX 0.348463 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24480 LDB: =============== DONE WITH MIGRATION ================ 24480.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41212500 -23.9575 218.643 -170.093 218.643 -628.882 296.219 -170.093 296.219 -502.45 GPRESSURE: 41212500 -111.914 52.8607 2.67579 181.812 -530.07 189.473 -227.239 310.929 -449.985 PRESSAVG: 41212500 19.5163 67.2397 -57.4924 67.2397 -32.4874 -14.9984 -57.4924 -14.9984 -1.72965 GPRESSAVG: 41212500 18.7108 66.8612 -57.6174 69.0232 -31.6403 -15.2637 -56.2861 -13.6362 0.749405 TIMING: 41212500 CPU: 24481.3, 0.00959752/step Wall: 24481.3, 0.00959752/step, 23.4273 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41212500 1937.8333 10600.4914 6885.9871 85.8911 -81494.3873 776.8587 0.0000 0.0000 24476.1597 -36731.1660 311.0462 -61207.3257 -36551.9628 310.9555 -385.0963 -363.9896 351177.7663 -4.9002 -4.0600 PRESSURE: 41213000 -21.9986 -205.561 264.264 -205.561 -93.6461 -9.78271 264.264 -9.78271 -277.191 GPRESSURE: 41213000 7.68837 -167.755 207.209 114.447 -130.535 133.907 364.853 43.5207 -201.674 PRESSAVG: 41213000 42.5217 31.5765 -9.70886 31.5765 -12.3004 -10.4346 -9.70886 -10.4346 -2.31062 GPRESSAVG: 41213000 44.2771 32.8756 -8.05968 31.0593 -12.3004 -11.154 -9.90471 -9.13119 -3.71422 TIMING: 41213000 CPU: 24486.1, 0.00958772/step Wall: 24486.1, 0.00958772/step, 23.402 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41213000 1890.9556 10373.5845 6873.6228 93.4512 -80881.5505 386.5914 0.0000 0.0000 24386.0787 -36877.2662 309.9015 -61263.3449 -36697.7078 311.3161 -130.9451 -108.1736 351255.6245 9.3035 9.4208 PRESSURE: 41213500 190.396 -172.261 -117.021 -172.261 -59.1155 -143.516 -117.021 -143.516 -408.154 GPRESSURE: 41213500 99.4677 244.984 154.181 -348.37 159.947 -319.655 -247.633 -18.784 -487.958 PRESSAVG: 41213500 -32.2827 54.9739 -14.0995 54.9739 28.2161 -10.0879 -14.0995 -10.0879 -28.0778 GPRESSAVG: 41213500 -33.3655 54.6406 -14.5663 52.1627 30.5265 -10.6811 -13.0591 -10.2224 -29.1957 TIMING: 41213500 CPU: 24490.9, 0.00957701/step Wall: 24490.9, 0.00957701/step, 23.3745 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41213500 1917.3111 10483.8897 6915.5363 87.9147 -81218.4173 558.1571 0.0000 0.0000 24255.6884 -36999.9200 308.2444 -61255.6084 -36827.1658 310.4401 -92.2909 -76.1810 350662.2550 -10.7148 -10.6783 LDB: ============= START OF LOAD BALANCING ============== 24495 LDB: ============== END OF LOAD BALANCING =============== 24495 LDB: =============== DONE WITH MIGRATION ================ 24495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24495.4 LDB: Largest compute 2464 load 0.052876 is 16.1% of average load 0.328151 LDB: Average compute 0.012429 is 3.8% of average load 0.328151 LDB: TIME 24495.4 LOAD: AVG 0.328151 MAX 0.352207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24495.4 LOAD: AVG 0.328151 MAX 0.352207 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24495.4 LOAD: AVG 0.328151 MAX 0.347291 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24495.4 LDB: =============== DONE WITH MIGRATION ================ 24495.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41214000 318.049 75.9338 -200.525 75.9338 -341.583 61.973 -200.525 61.973 705.334 GPRESSURE: 41214000 237.089 -40.1703 -211.597 -60.3987 -163.996 7.35485 -67.0182 -20.3998 615.875 PRESSAVG: 41214000 -13.223 51.839 -28.134 51.839 -11.9614 7.15944 -28.134 7.15944 -6.85689 GPRESSAVG: 41214000 -9.91058 50.7292 -28.9152 54.5699 -11.4262 6.01078 -30.6986 6.65079 -6.57685 TIMING: 41214000 CPU: 24495.7, 0.00965496/step Wall: 24495.7, 0.00965496/step, 23.5635 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41214000 1945.2633 10497.8022 6958.6086 98.0086 -81700.6473 679.5018 0.0000 0.0000 24461.1579 -37060.3049 310.8556 -61521.4628 -36881.2155 310.1876 227.2668 229.6559 349264.7616 -10.6804 -9.3045 PRESSURE: 41214500 705.6 281.805 83.4892 281.805 85.7414 283.239 83.4892 283.239 267.025 GPRESSURE: 41214500 692.766 360.088 32.1719 226.083 185.991 320.071 -28.7583 156.602 223.883 PRESSAVG: 41214500 103.887 47.997 7.41829 47.997 -116.161 0.841172 7.41829 0.841172 -8.20895 GPRESSAVG: 41214500 103.734 47.7781 7.59116 47.6033 -117.418 2.24479 8.52959 0.531068 -6.24888 TIMING: 41214500 CPU: 24500.5, 0.00962203/step Wall: 24500.5, 0.00962203/step, 23.4818 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41214500 1903.7035 10381.9778 6929.2695 97.6688 -81439.2867 551.9185 0.0000 0.0000 24228.4729 -37346.2757 307.8986 -61574.7486 -37171.6592 309.1148 352.7886 367.5466 350477.3978 -6.8276 -6.6441 PRESSURE: 41215000 566.16 -103.505 120.529 -103.505 75.779 143.381 120.529 143.381 -41.6586 GPRESSURE: 41215000 505.641 -143.214 171.361 -162.914 157.401 144.834 113.82 49.3045 -94.1443 PRESSAVG: 41215000 66.4226 25.0996 90.6251 25.0996 -33.1696 70.1446 90.6251 70.1446 -17.5795 GPRESSAVG: 41215000 65.5631 26.5221 92.593 26.6224 -30.9128 69.1421 90.3133 71.1283 -17.3895 TIMING: 41215000 CPU: 24505.4, 0.00965303/step Wall: 24505.4, 0.00965303/step, 23.5561 hours remaining, 3914.511719 MB of memory 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 1904.8126 10472.5787 6935.3581 82.5271 -81360.1061 512.7177 0.0000 0.0000 24410.3271 -37041.7847 310.2096 -61452.1119 -36854.5388 309.8621 200.0934 189.6326 349196.9189 5.2245 5.7536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41215000 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 LDB: ============= START OF LOAD BALANCING ============== 24510.4 LDB: ============== END OF LOAD BALANCING =============== 24510.4 LDB: =============== DONE WITH MIGRATION ================ 24510.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24510.8 LDB: Largest compute 2464 load 0.046331 is 14.0% of average load 0.330888 LDB: Average compute 0.012485 is 3.8% of average load 0.330888 LDB: TIME 24510.8 LOAD: AVG 0.330888 MAX 0.352192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24510.8 LOAD: AVG 0.330888 MAX 0.352192 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24510.8 LOAD: AVG 0.330888 MAX 0.350245 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24510.8 LDB: =============== DONE WITH MIGRATION ================ 24510.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41215500 324.532 7.59755 -66.3262 7.59755 -539.495 166.777 -66.3262 166.777 -132.063 GPRESSURE: 41215500 157 174.866 246.575 7.7575 -311.003 151.399 -17.3131 176.738 -144.234 PRESSAVG: 41215500 74.5546 -22.8651 56.3147 -22.8651 -10.5842 -6.8535 56.3147 -6.8535 10.2951 GPRESSAVG: 41215500 73.8159 -23.2846 57.5611 -24.9182 -10.221 -6.40512 57.121 -7.38113 11.4487 TIMING: 41215500 CPU: 24510.2, 0.00968465/step Wall: 24510.2, 0.00968465/step, 23.6319 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41215500 1919.0836 10467.1162 6920.3455 101.9823 -81379.6114 427.7284 0.0000 0.0000 24120.2285 -37423.1269 306.5230 -61543.3554 -37242.7700 310.0380 -115.6752 -99.4125 348171.3002 24.7552 25.0146 PRESSURE: 41216000 -105.588 283.131 450.658 283.131 82.7971 -144.606 450.658 -144.606 -570.648 GPRESSURE: 41216000 -173.677 329.505 523.418 321.851 147.97 -172.182 453.639 -126.495 -560.456 PRESSAVG: 41216000 88.2355 25.9565 37.0018 25.9565 -88.9636 51.1403 37.0018 51.1403 6.28555 GPRESSAVG: 41216000 88.8079 25.9432 35.5167 24.5921 -87.6579 50.0462 34.3332 52.3531 5.4009 TIMING: 41216000 CPU: 24515, 0.00963197/step Wall: 24515, 0.00963197/step, 23.502 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41216000 1939.4727 10460.5924 6875.1965 82.4677 -81265.3771 547.0831 0.0000 0.0000 24227.8408 -37132.7239 307.8906 -61360.5647 -36961.2081 309.3836 -197.8130 -195.3875 349258.8325 1.8525 2.1836 PRESSURE: 41216500 4.19475 118.824 243.837 118.824 -249.997 -254.535 243.837 -254.535 -202.121 GPRESSURE: 41216500 2.90264 40.9541 73.7278 292.788 -294.326 -266.556 397.356 -164.682 -41.8442 PRESSAVG: 41216500 -23.8636 39.9173 25.9308 39.9173 -4.14164 -9.87638 25.9308 -9.87638 -30.8593 GPRESSAVG: 41216500 -24.2912 40.1259 25.1784 36.8199 -3.66385 -8.8344 26.3264 -9.93795 -30.5979 TIMING: 41216500 CPU: 24519.8, 0.00959604/step Wall: 24519.8, 0.00959604/step, 23.413 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41216500 1915.7200 10438.0892 6807.7450 86.0218 -81259.7315 458.3020 0.0000 0.0000 24306.9766 -37246.8768 308.8962 -61553.8534 -37072.1223 309.2414 -149.3079 -111.0892 350684.4976 -19.6215 -19.5176 LDB: ============= START OF LOAD BALANCING ============== 24525.9 LDB: ============== END OF LOAD BALANCING =============== 24525.9 LDB: =============== DONE WITH MIGRATION ================ 24525.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24526.3 LDB: Largest compute 2553 load 0.042776 is 12.9% of average load 0.330397 LDB: Average compute 0.012479 is 3.8% of average load 0.330397 LDB: TIME 24526.3 LOAD: AVG 0.330397 MAX 0.357437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24526.3 LOAD: AVG 0.330397 MAX 0.357437 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24526.3 LOAD: AVG 0.330397 MAX 0.349791 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24526.3 LDB: =============== DONE WITH MIGRATION ================ 24526.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41217000 231.634 -357.622 351.512 -357.622 -782.72 185.24 351.512 185.24 72.8759 GPRESSURE: 41217000 228.453 -283.873 400.955 -327.488 -812.307 17.868 330.169 71.3904 239.859 PRESSAVG: 41217000 3.83115 9.98002 6.6044 9.98002 32.0648 11.2645 6.6044 11.2645 -18.2527 GPRESSAVG: 41217000 6.46508 11.2245 6.21279 10.1374 32.0756 11.4249 6.63456 10.3747 -19.0252 TIMING: 41217000 CPU: 24524.7, 0.00972916/step Wall: 24524.7, 0.00972916/step, 23.7365 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41217000 1908.7046 10500.3065 6849.7711 109.0339 -81520.0037 600.9650 0.0000 0.0000 24548.8024 -37002.4201 311.9694 -61551.2225 -36824.9008 310.0521 -159.4035 -114.6649 348694.8243 5.8811 6.5052 PRESSURE: 41217500 131.576 -211.606 30.2158 -211.606 -69.3511 75.3928 30.2158 75.3928 354.379 GPRESSURE: 41217500 98.4218 -225.601 167.652 -172.016 130.664 189.238 -19.7075 63.7647 232.726 PRESSAVG: 41217500 21.178 15.5832 40.8123 15.5832 -43.83 32.8058 40.8123 32.8058 10.7316 GPRESSAVG: 41217500 21.901 13.842 42.1663 16.4122 -43.0556 35.12 40.9565 33.4183 11.1368 TIMING: 41217500 CPU: 24529.5, 0.00963213/step Wall: 24529.5, 0.00963213/step, 23.4984 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41217500 1928.6832 10276.7474 6842.4745 82.0394 -81351.7233 544.1460 0.0000 0.0000 24608.5482 -37069.0846 312.7286 -61677.6328 -36888.8630 310.6606 138.8679 153.9371 349764.9846 -3.9735 -3.3393 PRESSURE: 41218000 -531.063 293.171 258.398 293.171 -296.757 12.0588 258.398 12.0588 115.669 GPRESSURE: 41218000 -344.864 256.251 79.1994 266.726 -252.073 -25.7249 179.229 175.429 5.14053 PRESSAVG: 41218000 -26.0677 55.7115 -44.6508 55.7115 -9.14743 22.4134 -44.6508 22.4134 2.64268 GPRESSAVG: 41218000 -24.6136 53.537 -45.5128 55.7593 -11.0452 19.7957 -44.9665 23.4084 2.63579 TIMING: 41218000 CPU: 24534.3, 0.00957392/step Wall: 24534.3, 0.00957392/step, 23.3551 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41218000 1908.6296 10343.7123 6928.1861 99.6852 -81347.3057 480.6137 0.0000 0.0000 24318.3411 -37268.1377 309.0406 -61586.4788 -37090.7866 309.5713 -237.3836 -197.2654 350092.5007 -10.8575 -11.0077 PRESSURE: 41218500 -73.9749 192.964 -9.62486 192.964 -210.779 -247.884 -9.62486 -247.884 23.1041 GPRESSURE: 41218500 50.4462 145.103 -100.473 345.003 -155.276 -452.347 -186.038 -63.0031 -164.741 PRESSAVG: 41218500 12.7006 20.6541 61.0841 20.6541 -10.4561 -48.1575 61.0841 -48.1575 20.1592 GPRESSAVG: 41218500 12.2406 22.1852 60.918 18.5912 -11.0979 -49.1277 61.0143 -45.9247 19.1969 TIMING: 41218500 CPU: 24539.1, 0.00966688/step Wall: 24539.1, 0.00966688/step, 23.5805 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41218500 1870.3960 10417.4680 6882.8114 101.4920 -81410.3193 410.0781 0.0000 0.0000 24474.8181 -37253.2556 311.0292 -61728.0737 -37070.3974 309.8631 -87.2166 -89.8570 349947.0106 7.4679 6.7799 LDB: ============= START OF LOAD BALANCING ============== 24541.3 LDB: ============== END OF LOAD BALANCING =============== 24541.3 LDB: =============== DONE WITH MIGRATION ================ 24541.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24541.7 LDB: Largest compute 2464 load 0.049115 is 14.8% of average load 0.330784 LDB: Average compute 0.012504 is 3.8% of average load 0.330784 LDB: TIME 24541.7 LOAD: AVG 0.330784 MAX 0.357194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24541.7 LOAD: AVG 0.330784 MAX 0.357194 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24541.7 LOAD: AVG 0.330784 MAX 0.348885 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24541.7 LDB: =============== DONE WITH MIGRATION ================ 24541.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41219000 -320.936 414.822 19.6678 414.822 -590.507 252.799 19.6678 252.799 -378.825 GPRESSURE: 41219000 -257.372 348.816 6.14987 534.128 -588.552 224.87 172.156 315.152 -399.777 PRESSAVG: 41219000 66.8263 51.8113 73.3676 51.8113 -60.8475 -75.6884 73.3676 -75.6884 26.3686 GPRESSAVG: 41219000 65.5769 51.7988 73.0603 54.281 -60.9392 -76.3304 71.6445 -75.6487 26.2204 TIMING: 41219000 CPU: 24544, 0.00970383/step Wall: 24544, 0.00970383/step, 23.6693 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41219000 1888.4342 10235.4113 6907.2844 88.7056 -81621.8310 724.9927 0.0000 0.0000 24359.1251 -37417.8777 309.5589 -61777.0028 -37238.5847 309.1115 -430.0890 -415.2337 349790.8069 10.7825 10.2860 PRESSURE: 41219500 21.054 -32.538 -156.426 -32.538 146.933 286.705 -156.426 286.705 527.588 GPRESSURE: 41219500 80.124 -63.3215 -146.978 13.4991 213.723 198.933 -44.9276 283.644 472.328 PRESSAVG: 41219500 80.6449 15.9866 5.76051 15.9866 -12.2153 -34.751 5.76051 -34.751 -13.058 GPRESSAVG: 41219500 80.5795 16.1124 4.27378 17.1463 -13.0945 -34.6046 5.19424 -36.2085 -13.3425 TIMING: 41219500 CPU: 24548.8, 0.00965966/step Wall: 24548.8, 0.00965966/step, 23.5602 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41219500 1912.7096 10583.0564 6934.4820 92.5556 -81391.0317 591.3335 0.0000 0.0000 24189.5314 -37087.3631 307.4037 -61276.8945 -36914.2784 308.4315 231.8583 255.3918 350247.6617 18.4572 18.0475 WRITING COORDINATES TO DCD FILE AT STEP 41220000 WRITING COORDINATES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41220000 -338.458 -0.279188 173.778 -0.279188 -158.19 121.415 173.778 121.415 95.1728 GPRESSURE: 41220000 -410.114 4.135 145.714 172.558 -122.08 121.919 226.271 268.927 150.368 PRESSAVG: 41220000 8.24893 33.2334 -37.1763 33.2334 -55.8556 -41.1582 -37.1763 -41.1582 0.64947 GPRESSAVG: 41220000 6.74562 32.5778 -36.7639 31.3917 -54.1451 -41.5636 -38.6448 -40.575 0.00889589 TIMING: 41220000 CPU: 24553.6, 0.00965951/step Wall: 24553.6, 0.00965951/step, 23.5585 hours remaining, 3914.511719 MB of memory 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 1911.1215 10548.1147 6907.1193 114.4517 -81663.6837 601.7367 0.0000 0.0000 24513.3330 -37067.8069 311.5186 -61581.1399 -36889.7199 309.9658 -133.8250 -127.2752 349815.6538 -15.6524 -15.7969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41220000 WRITING VELOCITIES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24556.9 LDB: ============== END OF LOAD BALANCING =============== 24556.9 LDB: =============== DONE WITH MIGRATION ================ 24556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24557.3 LDB: Largest compute 2464 load 0.045264 is 13.6% of average load 0.331625 LDB: Average compute 0.012447 is 3.8% of average load 0.331625 LDB: TIME 24557.3 LOAD: AVG 0.331625 MAX 0.3583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24557.3 LOAD: AVG 0.331625 MAX 0.3583 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24557.3 LOAD: AVG 0.331625 MAX 0.351301 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24557.3 LDB: =============== DONE WITH MIGRATION ================ 24557.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41220500 251.504 -17.5159 -13.7788 -17.5159 469.886 346.189 -13.7788 346.189 295.447 GPRESSURE: 41220500 331.943 54.7093 -4.00731 64.3318 448.022 477.753 149.049 49.5879 282.843 PRESSAVG: 41220500 31.9454 33.1409 42.1269 33.1409 -63.2209 -75.6578 42.1269 -75.6578 37.1495 GPRESSAVG: 41220500 31.9702 32.1804 42.3724 31.2303 -63.3472 -75.8001 40.3976 -76.3678 35.46 TIMING: 41220500 CPU: 24558.5, 0.00983545/step Wall: 24558.5, 0.00983545/step, 23.9862 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41220500 1923.0998 10623.4877 6892.5182 86.6624 -81600.4729 794.0695 0.0000 0.0000 24463.5076 -36817.1276 310.8854 -61280.6352 -36647.4268 311.0686 338.9459 354.2695 349439.1901 1.9580 1.3610 PRESSURE: 41221000 -100.842 -194.378 -76.721 -194.378 -675.252 -266.944 -76.721 -266.944 -90.7122 GPRESSURE: 41221000 -138.303 -231.281 239.65 -246.452 -574.301 -313.586 -116.953 -310.176 5.75528 PRESSAVG: 41221000 68.4147 -27.9307 -23.0331 -27.9307 -67.4494 -15.0923 -23.0331 -15.0923 2.2983 GPRESSAVG: 41221000 67.953 -26.8139 -21.8383 -27.2031 -67.0179 -13.2641 -24.9563 -14.2212 3.30081 TIMING: 41221000 CPU: 24563.4, 0.00962976/step Wall: 24563.4, 0.00962976/step, 23.4832 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41221000 1929.2351 10378.3079 6965.6976 90.0995 -81794.6557 710.8613 0.0000 0.0000 24503.4955 -37216.9587 311.3936 -61720.4542 -37036.3588 311.2790 -288.9355 -235.6162 348263.6179 1.0879 1.4119 PRESSURE: 41221500 141.238 -111.628 -217.505 -111.628 -185.618 79.4429 -217.505 79.4429 566.248 GPRESSURE: 41221500 208.944 78.6822 -234.052 -44.3503 -199.413 41.8985 -45.1458 14.6283 572.001 PRESSAVG: 41221500 34.3519 -20.5086 21.9579 -20.5086 -92.258 -9.65003 21.9579 -9.65003 -5.00529 GPRESSAVG: 41221500 35.1904 -20.2558 18.8851 -23.2218 -93.2126 -10.3624 22.9391 -9.26794 -4.9026 TIMING: 41221500 CPU: 24568.2, 0.00966377/step Wall: 24568.2, 0.00966377/step, 23.5648 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41221500 1932.4287 10481.1005 6928.3490 102.4043 -81438.9778 732.0209 0.0000 0.0000 24283.3289 -36979.3455 308.5957 -61262.6744 -36811.0998 310.5066 173.9558 193.8440 350662.3549 -20.9705 -20.9750 LDB: ============= START OF LOAD BALANCING ============== 24572.3 LDB: ============== END OF LOAD BALANCING =============== 24572.3 LDB: =============== DONE WITH MIGRATION ================ 24572.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24572.7 LDB: Largest compute 2464 load 0.044905 is 13.6% of average load 0.330208 LDB: Average compute 0.012464 is 3.8% of average load 0.330208 LDB: TIME 24572.7 LOAD: AVG 0.330208 MAX 0.355551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24572.7 LOAD: AVG 0.330208 MAX 0.355551 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24572.7 LOAD: AVG 0.330208 MAX 0.348902 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24572.7 LDB: =============== DONE WITH MIGRATION ================ 24572.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41222000 -362.669 -65.8992 -53.9952 -65.8992 447.203 151.934 -53.9952 151.934 298.361 GPRESSURE: 41222000 -317.164 -91.9933 -61.9481 64.9402 394.617 155.511 161.942 113.406 329.861 PRESSAVG: 41222000 73.9585 -29.9047 -19.3173 -29.9047 -40.1865 7.83787 -19.3173 7.83787 -7.495 GPRESSAVG: 41222000 72.6075 -30.4263 -20.4989 -31.2304 -40.2329 9.46639 -18.6596 8.01163 -8.44207 TIMING: 41222000 CPU: 24573, 0.00959974/step Wall: 24573, 0.00959974/step, 23.4074 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41222000 1860.1220 10538.5357 6919.2744 95.0854 -81671.5686 713.0871 0.0000 0.0000 24526.4087 -37019.0553 311.6848 -61545.4640 -36829.5821 310.4364 127.6317 135.7714 350139.4750 8.7590 7.9775 PRESSURE: 41222500 -144.674 -214.645 -380.621 -214.645 -159.671 -187.575 -380.621 -187.575 -448.784 GPRESSURE: 41222500 -115.106 -62.6118 -373.979 -217.727 -34.4615 -323.027 -108.437 -174.63 -534.804 PRESSAVG: 41222500 22.3221 -23.3252 -75.3361 -23.3252 -35.0964 27.2668 -75.3361 27.2668 5.56975 GPRESSAVG: 41222500 23.4246 -21.5238 -73.3656 -20.3986 -37.5296 25.0707 -73.1858 26.6554 5.69322 TIMING: 41222500 CPU: 24577.8, 0.0095969/step Wall: 24577.8, 0.0095969/step, 23.3991 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41222500 1936.3418 10461.2082 6907.0303 97.3088 -81391.1217 566.0323 0.0000 0.0000 24406.0587 -37017.1416 310.1554 -61423.2004 -36843.1211 310.7099 -251.0431 -228.1240 350716.8545 -2.4015 -2.8039 PRESSURE: 41223000 92.4632 -435.364 78.2708 -435.364 335.016 -108.348 78.2708 -108.348 296.931 GPRESSURE: 41223000 238.698 -521.447 -211.457 -393.445 281.842 -57.7206 -19.6826 -106.858 233.617 PRESSAVG: 41223000 60.045 -90.1347 -7.16045 -90.1347 -23.3852 -29.7677 -7.16045 -29.7677 3.0387 GPRESSAVG: 41223000 60.3865 -88.7784 -6.71198 -88.966 -22.8908 -29.3906 -8.34653 -30.6203 1.53558 TIMING: 41223000 CPU: 24582.6, 0.00967343/step Wall: 24582.6, 0.00967343/step, 23.5844 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41223000 1920.6073 10497.1769 6916.2112 80.3311 -81726.5802 871.8365 0.0000 0.0000 24494.4520 -36945.9652 311.2787 -61440.4172 -36769.8016 310.7476 241.4699 251.3858 348630.2236 13.2328 13.0104 LDB: ============= START OF LOAD BALANCING ============== 24587.7 LDB: ============== END OF LOAD BALANCING =============== 24587.7 LDB: =============== DONE WITH MIGRATION ================ 24587.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24588.1 LDB: Largest compute 2552 load 0.045936 is 13.9% of average load 0.330859 LDB: Average compute 0.012492 is 3.8% of average load 0.330859 LDB: TIME 24588.1 LOAD: AVG 0.330859 MAX 0.350484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24588.1 LOAD: AVG 0.330859 MAX 0.350484 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24588.1 LOAD: AVG 0.330859 MAX 0.350484 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24588.1 LDB: =============== DONE WITH MIGRATION ================ 24588.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41223500 -159.076 -133.754 384.211 -133.754 -54.2465 280.067 384.211 280.067 -241.54 GPRESSURE: 41223500 -159.014 -72.4266 490.158 -114.523 -24.3765 316.337 418.329 137.64 -217.364 PRESSAVG: 41223500 48.9348 -38.425 2.59865 -38.425 -62.3102 -25.1148 2.59865 -25.1148 32.3912 GPRESSAVG: 41223500 50.3416 -37.9377 2.30621 -38.1663 -60.8589 -26.2072 3.77663 -26.9423 33.7501 TIMING: 41223500 CPU: 24587.4, 0.00964945/step Wall: 24587.4, 0.00964945/step, 23.5245 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41223500 1908.1508 10400.6780 6884.9790 96.4001 -81225.6350 522.0204 0.0000 0.0000 24303.1360 -37110.2708 308.8474 -61413.4068 -36937.8703 310.0736 -151.6206 -133.5847 349114.0132 6.3386 7.7443 PRESSURE: 41224000 303.704 420.472 118.733 420.472 -397.204 39.7552 118.733 39.7552 -53.5746 GPRESSURE: 41224000 312.781 321.39 27.1906 367.645 -373.548 174.977 231.541 25.6314 -34.5926 PRESSAVG: 41224000 20.2306 -28.027 -50.8595 -28.027 -44.6344 -47.157 -50.8595 -47.157 -1.31103 GPRESSAVG: 41224000 20.1665 -27.2914 -49.9363 -29.8153 -43.7818 -46.0537 -51.0796 -46.5214 -2.06671 TIMING: 41224000 CPU: 24592.3, 0.00961336/step Wall: 24592.3, 0.00961336/step, 23.4352 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41224000 1878.8131 10482.3988 6881.8606 89.9603 -81166.5692 442.2219 0.0000 0.0000 24297.5182 -37093.7962 308.7760 -61391.3145 -36918.6775 309.3354 -49.0250 -31.7868 349040.9265 -8.5716 -8.5607 PRESSURE: 41224500 -362.491 403.605 45.0385 403.605 -479.14 370.76 45.0385 370.76 -145.346 GPRESSURE: 41224500 -424.792 282.009 120.389 280.006 -477.781 164.456 147.947 347.374 -14.3916 PRESSAVG: 41224500 -11.0514 0.694983 -7.02366 0.694983 14.4703 -69.1867 -7.02366 -69.1867 27.156 GPRESSAVG: 41224500 -10.5036 -1.00659 -9.03366 0.789188 13.3439 -70.0201 -7.15549 -70.8144 27.0039 TIMING: 41224500 CPU: 24597, 0.00956751/step Wall: 24597, 0.00956751/step, 23.3221 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41224500 1904.8059 10416.5032 6915.6453 104.4343 -81388.2660 522.8036 0.0000 0.0000 24326.4754 -37197.5983 309.1440 -61524.0737 -37032.0005 309.0937 -328.9924 -305.6548 349421.0884 10.1916 9.9481 LDB: ============= START OF LOAD BALANCING ============== 24603.1 LDB: ============== END OF LOAD BALANCING =============== 24603.1 LDB: =============== DONE WITH MIGRATION ================ 24603.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24603.5 LDB: Largest compute 2464 load 0.045436 is 13.8% of average load 0.330389 LDB: Average compute 0.012482 is 3.8% of average load 0.330389 LDB: TIME 24603.5 LOAD: AVG 0.330389 MAX 0.348394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24603.5 LOAD: AVG 0.330389 MAX 0.348394 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24603.5 LOAD: AVG 0.330389 MAX 0.348394 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24603.5 LDB: =============== DONE WITH MIGRATION ================ 24603.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41225000 232.927 -54.2878 -406.871 -54.2878 29.1766 422.888 -406.871 422.888 516.196 GPRESSURE: 41225000 179.89 27.2851 -306.358 -133.695 170.504 489.123 -464.413 143.032 467.672 PRESSAVG: 41225000 68.7885 -13.2898 -19.5363 -13.2898 -35.0118 -71.7335 -19.5363 -71.7335 19.7424 GPRESSAVG: 41225000 69.4145 -11.1214 -22.1005 -12.3862 -33.1556 -71.837 -19.2265 -71.686 19.7757 TIMING: 41225000 CPU: 24601.9, 0.00967942/step Wall: 24601.9, 0.00967942/step, 23.5936 hours remaining, 3914.511719 MB of memory 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 1877.2115 10450.8278 6912.2908 81.4027 -81614.9298 693.0787 0.0000 0.0000 24353.9811 -37246.1372 309.4936 -61600.1183 -37070.0595 310.1870 259.4334 272.6887 348805.5546 17.8397 18.6782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41225000 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: 41225500 -11.2 169.869 90.4441 169.869 90.9436 -32.5021 90.4441 -32.5021 78.9387 GPRESSURE: 41225500 -25.4467 216.623 161.728 249.39 254.362 -101.609 -161.051 96.2916 -13.2668 PRESSAVG: 41225500 78.3444 5.75586 28.6695 5.75586 -37.7656 -3.63065 28.6695 -3.63065 4.70359 GPRESSAVG: 41225500 79.8795 5.15507 28.4411 4.63378 -38.4141 -5.5274 26.14 -3.63274 3.78358 TIMING: 41225500 CPU: 24606.7, 0.00959767/step Wall: 24606.7, 0.00959767/step, 23.393 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41225500 1877.0134 10526.9995 6885.3892 93.4510 -81678.0166 631.3757 0.0000 0.0000 24212.5845 -37451.2034 307.6967 -61663.7879 -37282.7563 309.5699 52.8941 71.8829 350608.5892 15.0942 15.0830 PRESSURE: 41226000 25.072 -152.157 21.8362 -152.157 -149.876 -30.6554 21.8362 -30.6554 -237.731 GPRESSURE: 41226000 22.5751 -24.6824 -37.6016 -118.659 -47.9914 -189.741 -189.737 29.5838 -269.067 PRESSAVG: 41226000 28.1169 -10.9874 13.7658 -10.9874 -18.188 19.4556 13.7658 19.4556 -17.5968 GPRESSAVG: 41226000 27.481 -10.8216 14.5672 -12.1772 -18.698 19.9555 14.9738 19.2989 -16.3722 TIMING: 41226000 CPU: 24611.5, 0.00957025/step Wall: 24611.5, 0.00957025/step, 23.3248 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41226000 1970.3717 10399.3969 6870.6176 94.8473 -81898.4465 778.8266 0.0000 0.0000 24375.6622 -37408.7243 309.7691 -61784.3864 -37236.8987 309.0923 -120.8449 -98.1611 350132.2648 -2.5560 -2.5297 PRESSURE: 41226500 603.536 90.1259 49.2536 90.1259 882.68 252.767 49.2536 252.767 354.281 GPRESSURE: 41226500 658.897 -51.4869 118.967 93.3298 908.208 254.585 -36.0004 129.302 333.97 PRESSAVG: 41226500 26.7291 -32.6276 -28.2202 -32.6276 -11.773 -3.08388 -28.2202 -3.08388 -2.37292 GPRESSAVG: 41226500 26.1154 -32.9343 -27.4659 -31.3479 -12.5322 -2.08907 -26.7701 -2.88864 -0.55731 TIMING: 41226500 CPU: 24616.3, 0.00964028/step Wall: 24616.3, 0.00964028/step, 23.4942 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41226500 1878.4968 10422.9857 6895.5112 90.8398 -81699.5881 686.3187 0.0000 0.0000 24626.4209 -37099.0150 312.9558 -61725.4359 -36922.6406 309.6960 613.4990 633.6915 348913.0388 4.1944 4.3420 LDB: ============= START OF LOAD BALANCING ============== 24618.5 LDB: ============== END OF LOAD BALANCING =============== 24618.5 LDB: =============== DONE WITH MIGRATION ================ 24618.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24618.9 LDB: Largest compute 2464 load 0.046273 is 14.0% of average load 0.330738 LDB: Average compute 0.012472 is 3.8% of average load 0.330738 LDB: TIME 24618.9 LOAD: AVG 0.330738 MAX 0.356729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24618.9 LOAD: AVG 0.330738 MAX 0.356729 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24618.9 LOAD: AVG 0.330738 MAX 0.350146 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24618.9 LDB: =============== DONE WITH MIGRATION ================ 24618.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41227000 -25.8775 80.118 -191.51 80.118 -160.451 -180.441 -191.51 -180.441 -122.328 GPRESSURE: 41227000 -33.1307 167.284 -225.027 -163.143 -35.3156 -48.8956 -291.216 -153.626 -129.91 PRESSAVG: 41227000 62.0021 -91.7141 -4.26235 -91.7141 -39.1103 40.8406 -4.26235 40.8406 -1.66953 GPRESSAVG: 41227000 58.6753 -90.4694 -3.33266 -93.3603 -40.3127 41.3482 -6.24558 41.2708 -2.54586 TIMING: 41227000 CPU: 24621.1, 0.00966134/step Wall: 24621.1, 0.00966133/step, 23.5441 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41227000 1910.1843 10314.7189 6897.1524 100.2886 -81509.7532 529.6292 0.0000 0.0000 24399.1822 -37358.5976 310.0680 -61757.7797 -37183.1142 309.3492 -102.8854 -66.1188 349261.0198 7.0741 5.2722 PRESSURE: 41227500 25.657 -26.2351 -416.418 -26.2351 51.8998 246.561 -416.418 246.561 117.734 GPRESSURE: 41227500 -27.6245 -17.9807 -496.111 89.6466 79.3639 297.663 -284.247 -22.1099 139.368 PRESSAVG: 41227500 14.1526 -2.58116 -26.3334 -2.58116 -37.2659 -20.9661 -26.3334 -20.9661 -5.79941 GPRESSAVG: 41227500 12.9137 -1.4227 -28.453 -0.267876 -40.1242 -18.7879 -24.6982 -22.2429 -6.59051 TIMING: 41227500 CPU: 24625.9, 0.00962076/step Wall: 24625.9, 0.00962076/step, 23.4439 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41227500 1858.3698 10398.5964 6864.2303 88.0165 -81373.3674 527.9890 0.0000 0.0000 24359.3942 -37276.7713 309.5624 -61636.1655 -37097.7121 309.0525 65.0969 63.7024 349843.4142 -9.6376 -11.2670 PRESSURE: 41228000 80.4087 206.804 49.2457 206.804 -317.167 -310.177 49.2457 -310.177 356.875 GPRESSURE: 41228000 100.18 171.785 99.7897 212.148 -320.489 -222.313 114.327 -154.438 384.232 PRESSAVG: 41228000 3.86254 2.88185 -15.2802 2.88185 -13.0766 -20.2536 -15.2802 -20.2536 -5.52458 GPRESSAVG: 41228000 4.29245 1.6147 -13.5991 2.34128 -13.5259 -19.9599 -15.1877 -19.572 -6.18788 TIMING: 41228000 CPU: 24630.8, 0.00965826/step Wall: 24630.8, 0.00965826/step, 23.534 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41228000 1845.6149 10390.4439 6894.2979 84.6852 -81548.5757 834.2572 0.0000 0.0000 24129.7243 -37369.5522 306.6437 -61499.2765 -37200.5117 308.6265 40.0389 54.6409 350292.1564 -4.9129 -5.1405 LDB: ============= START OF LOAD BALANCING ============== 24633.9 LDB: ============== END OF LOAD BALANCING =============== 24633.9 LDB: =============== DONE WITH MIGRATION ================ 24633.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24634.3 LDB: Largest compute 2464 load 0.047044 is 14.3% of average load 0.329645 LDB: Average compute 0.012477 is 3.8% of average load 0.329645 LDB: TIME 24634.3 LOAD: AVG 0.329645 MAX 0.359291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24634.3 LOAD: AVG 0.329645 MAX 0.359291 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24634.3 LOAD: AVG 0.329645 MAX 0.348972 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24634.3 LDB: =============== DONE WITH MIGRATION ================ 24634.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41228500 457.149 273.313 -150.974 273.313 907.449 -144.115 -150.974 -144.115 677.409 GPRESSURE: 41228500 552.995 228.888 -62.5687 281.386 998.047 -195.578 -120.656 -48.6898 540.655 PRESSAVG: 41228500 -15.438 37.6198 23.2857 37.6198 35.7411 -53.8359 23.2857 -53.8359 -8.64821 GPRESSAVG: 41228500 -15.352 38.881 23.8653 37.0318 37.0196 -53.0458 23.0673 -53.5621 -8.38729 TIMING: 41228500 CPU: 24635.6, 0.00969607/step Wall: 24635.6, 0.00969607/step, 23.6247 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41228500 1835.1054 10356.2981 6883.8102 94.4647 -81448.0999 768.8908 0.0000 0.0000 24206.1146 -37303.4162 307.6145 -61509.5308 -37124.5773 308.4758 680.6694 697.2325 348326.5566 3.8850 4.4268 PRESSURE: 41229000 -89.6132 -169.776 126.167 -169.776 230.908 -179.414 126.167 -179.414 361.96 GPRESSURE: 41229000 56.1815 -243.13 101.521 -104.562 145.705 -265.926 286.165 -172.609 335.413 PRESSAVG: 41229000 0.782429 33.3591 25.5789 33.3591 50.8457 -4.98729 25.5789 -4.98729 25.6979 GPRESSAVG: 41229000 1.39332 31.326 24.3212 35.134 49.0041 -7.11966 26.6057 -4.43834 25.1731 TIMING: 41229000 CPU: 24640.4, 0.00958622/step Wall: 24640.4, 0.00958622/step, 23.3558 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41229000 1893.4351 10341.9724 6915.9872 89.2839 -81429.7998 708.1821 0.0000 0.0000 24379.5620 -37101.3771 309.8186 -61480.9391 -36928.9624 309.0479 167.7515 179.0999 348922.8442 25.7754 25.1902 PRESSURE: 41229500 -224.854 -267.732 85.2382 -267.732 257.126 -217.911 85.2382 -217.911 -186.606 GPRESSURE: 41229500 -238.43 -266.5 229.974 -404.388 300.28 -206.652 256.593 -110.967 -71.0777 PRESSAVG: 41229500 -18.6945 20.2851 17.3105 20.2851 2.01838 28.2459 17.3105 28.2459 9.05932 GPRESSAVG: 41229500 -19.5912 22.7222 19.5282 17.2533 1.33099 29.6473 14.1589 27.8725 9.17841 TIMING: 41229500 CPU: 24645.2, 0.0095993/step Wall: 24645.2, 0.0095993/step, 23.3863 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41229500 1945.2077 10383.8927 6913.3688 80.5022 -81277.7409 545.4113 0.0000 0.0000 24205.6905 -37203.6678 307.6091 -61409.3584 -37035.2697 309.0166 -51.4448 -3.0759 350149.8951 -2.5389 -3.0273 LDB: ============= START OF LOAD BALANCING ============== 24649.3 LDB: ============== END OF LOAD BALANCING =============== 24649.3 LDB: =============== DONE WITH MIGRATION ================ 24649.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24649.7 LDB: Largest compute 78 load 0.045730 is 13.8% of average load 0.330290 LDB: Average compute 0.012406 is 3.8% of average load 0.330290 LDB: TIME 24649.7 LOAD: AVG 0.33029 MAX 0.357821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24649.7 LOAD: AVG 0.33029 MAX 0.357821 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24649.7 LOAD: AVG 0.33029 MAX 0.34978 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24649.7 LDB: =============== DONE WITH MIGRATION ================ 24649.7 Info: useSync: 1 useProxySync: 0 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: 41230000 -404.573 56.8665 387.385 56.8665 125.256 -120.666 387.385 -120.666 -393.291 GPRESSURE: 41230000 -486.592 12.0185 507.432 106.808 152.53 -196.911 472.96 -102.588 -286.543 PRESSAVG: 41230000 81.0461 52.3324 1.66344 52.3324 -61.9955 -4.47996 1.66344 -4.47995 4.58749 GPRESSAVG: 41230000 79.7239 50.7279 0.397935 52.4521 -60.4674 -4.49005 4.10754 -6.54583 4.98434 TIMING: 41230000 CPU: 24650, 0.00963066/step Wall: 24650, 0.00963066/step, 23.4614 hours remaining, 3914.511719 MB of memory 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 1940.1709 10299.2670 6858.5239 96.0158 -81124.9758 384.0890 0.0000 0.0000 24354.8180 -37192.0912 309.5042 -61546.9092 -37012.7048 309.0465 -224.2027 -206.8682 349704.5100 7.8793 8.0803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41230000 PRESSURE: 41230500 489.69 328.517 151.582 328.517 -331.572 -203.175 151.582 -203.175 1000.67 GPRESSURE: 41230500 571.855 420.904 199.649 362.981 -281.524 -190.18 135.874 -164.454 972.495 PRESSAVG: 41230500 -21.408 0.276063 3.19394 0.276063 -28.0118 -32.9559 3.19394 -32.9559 19.0207 GPRESSAVG: 41230500 -19.2662 0.904574 5.12013 0.182937 -27.9309 -33.7562 3.58932 -33.6213 17.826 TIMING: 41230500 CPU: 24654.8, 0.00961331/step Wall: 24654.8, 0.00961331/step, 23.4178 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41230500 1851.7648 10285.2678 6886.7361 87.2391 -81608.8916 754.1873 0.0000 0.0000 24093.1263 -37650.5703 306.1786 -61743.6966 -37477.6977 308.5688 386.2622 420.9418 348780.6481 -10.1330 -9.7904 PRESSURE: 41231000 -167.849 -272.538 117.878 -272.538 40.275 -91.7865 117.878 -91.7865 -416.248 GPRESSURE: 41231000 -133.836 -117.822 133.789 -340.061 36.0964 -122.754 -100.236 -178.982 -418.708 PRESSAVG: 41231000 10.5802 1.91986 -65.2109 1.91986 24.9031 -25.9499 -65.2109 -25.9499 1.63421 GPRESSAVG: 41231000 10.792 1.77427 -68.7653 2.01646 25.8931 -24.3366 -65.1528 -27.5947 2.74031 TIMING: 41231000 CPU: 24659.7, 0.0096796/step Wall: 24659.7, 0.0096796/step, 23.5779 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41231000 1862.2264 10375.9646 6952.2747 91.9236 -81394.9153 550.2904 0.0000 0.0000 24237.3943 -37324.8414 308.0120 -61562.2357 -37157.5960 309.2742 -181.2740 -172.1491 350048.1943 12.3725 13.1418 LDB: ============= START OF LOAD BALANCING ============== 24664.7 LDB: ============== END OF LOAD BALANCING =============== 24664.7 LDB: =============== DONE WITH MIGRATION ================ 24664.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24665.1 LDB: Largest compute 2558 load 0.046919 is 14.3% of average load 0.328555 LDB: Average compute 0.012430 is 3.8% of average load 0.328555 LDB: TIME 24665.1 LOAD: AVG 0.328555 MAX 0.347053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24665.1 LOAD: AVG 0.328555 MAX 0.347053 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24665.1 LOAD: AVG 0.328555 MAX 0.347053 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24665.1 LDB: =============== DONE WITH MIGRATION ================ 24665.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41231500 -158.268 69.7141 42.3604 69.7141 219.245 17.0846 42.3604 17.0846 640.526 GPRESSURE: 41231500 -100.925 124.947 39.4229 13.3613 248.287 -63.3601 31.0603 171.693 541.311 PRESSAVG: 41231500 22.9828 25.4533 -27.2486 25.4533 2.64303 -5.87465 -27.2486 -5.87465 -5.61242 GPRESSAVG: 41231500 24.1816 24.8814 -26.1812 26.006 2.26848 -7.69554 -30.9739 -4.66026 -4.44171 TIMING: 41231500 CPU: 24664.4, 0.00958648/step Wall: 24664.4, 0.00958648/step, 23.3497 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41231500 1931.5198 10544.4470 6851.4015 99.5113 -81475.3432 657.8932 0.0000 0.0000 24396.2756 -36994.2948 310.0310 -61390.5704 -36820.1198 309.8006 233.8344 229.5576 349179.6755 6.6711 7.3361 PRESSURE: 41232000 -37.2202 9.2593 184.851 9.2593 60.6626 20.9505 184.851 20.9505 127.6 GPRESSURE: 41232000 88.482 -5.09155 252.613 -13.2048 -53.4551 12.9938 303.977 52.3044 181.563 PRESSAVG: 41232000 16.9891 25.3206 -14.6286 25.3206 27.963 6.16062 -14.6286 6.16062 -2.558 GPRESSAVG: 41232000 17.9659 25.2981 -14.6165 23.8282 28.8143 8.0469 -17.6649 6.1712 -4.89893 TIMING: 41232000 CPU: 24669.2, 0.00959013/step Wall: 24669.2, 0.00959014/step, 23.3573 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41232000 1903.1549 10458.7896 6879.1104 89.2754 -81594.1524 658.3914 0.0000 0.0000 24461.0666 -37144.3639 310.8544 -61605.4306 -36968.9050 311.1331 50.3474 72.1967 349724.7901 14.1314 13.9604 PRESSURE: 41232500 -269.507 73.4456 -251.554 73.4456 303.979 29.8661 -251.554 29.8661 55.9004 GPRESSURE: 41232500 -264.548 9.29582 -348.899 159.024 317.703 24.6882 -258.647 142.51 119.435 PRESSAVG: 41232500 -15.4534 -11.6082 -33.7941 -11.6082 34.3117 -3.87587 -33.7941 -3.87587 40.227 GPRESSAVG: 41232500 -13.8715 -11.2372 -34.8228 -9.34473 34.2383 -3.81699 -33.6907 -0.977155 39.3749 TIMING: 41232500 CPU: 24674, 0.00961215/step Wall: 24674, 0.00961215/step, 23.4096 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41232500 1884.0942 10317.0300 6908.0424 97.3737 -81448.9353 546.3977 0.0000 0.0000 24459.1599 -37236.8374 310.8302 -61695.9974 -37056.1485 310.8304 30.1243 57.5298 350423.0845 19.6951 19.9139 LDB: ============= START OF LOAD BALANCING ============== 24680.1 LDB: ============== END OF LOAD BALANCING =============== 24680.1 LDB: =============== DONE WITH MIGRATION ================ 24680.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24680.5 LDB: Largest compute 2464 load 0.043642 is 13.3% of average load 0.328897 LDB: Average compute 0.012386 is 3.8% of average load 0.328897 LDB: TIME 24680.5 LOAD: AVG 0.328897 MAX 0.354875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24680.5 LOAD: AVG 0.328897 MAX 0.354875 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24680.5 LOAD: AVG 0.328897 MAX 0.348021 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24680.5 LDB: =============== DONE WITH MIGRATION ================ 24680.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41233000 -473.705 149.3 70.8028 149.3 -326.028 -301.694 70.8028 -301.694 -717.597 GPRESSURE: 41233000 -345.254 -80.1478 28.7859 241.051 -309.501 -210.486 136.553 -302.42 -791.52 PRESSAVG: 41233000 36.2405 -2.25389 -22.6258 -2.25389 -15.0808 5.74313 -22.6258 5.74313 -20.481 GPRESSAVG: 41233000 35.2291 -3.95482 -23.528 -3.60695 -14.6382 4.10489 -22.6518 3.90954 -20.1966 TIMING: 41233000 CPU: 24678.9, 0.00966095/step Wall: 24678.9, 0.00966095/step, 23.5271 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41233000 1894.3182 10530.9473 6924.6319 89.7158 -81213.5919 467.2681 0.0000 0.0000 24450.0832 -36856.6274 310.7148 -61306.7106 -36676.5074 310.2164 -505.7768 -482.0916 351057.5942 0.2262 0.1314 PRESSURE: 41233500 -64.2682 -475.261 20.9477 -475.261 82.9277 0.00832783 20.9477 0.00832794 -183.618 GPRESSURE: 41233500 17.7322 -416.189 -118.947 -289.015 40.5783 93.1374 -85.5078 -93.4581 -134.09 PRESSAVG: 41233500 94.7971 52.1287 -19.9153 52.1287 -35.3748 7.66148 -19.9153 7.66148 -22.7666 GPRESSAVG: 41233500 94.7044 53.1497 -19.4032 52.1099 -34.0074 7.4849 -20.5506 7.03718 -22.9009 TIMING: 41233500 CPU: 24683.7, 0.00958932/step Wall: 24683.7, 0.00958932/step, 23.3513 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41233500 1873.3186 10400.7724 6831.2098 99.7709 -81162.6794 612.2798 0.0000 0.0000 24374.5133 -36970.8145 309.7545 -61345.3278 -36786.3928 311.3271 -54.9863 -25.2598 351994.4761 12.2186 12.5987 PRESSURE: 41234000 -945.219 476.018 66.8689 476.018 57.3333 128.717 66.8689 128.717 90.3433 GPRESSURE: 41234000 -799.359 581.356 -19.5055 256.298 57.7576 99.6335 155.55 -17.6082 45.8246 PRESSAVG: 41234000 -13.8573 34.4233 -39.0093 34.4233 -55.7249 46.6934 -39.0093 46.6934 -3.69232 GPRESSAVG: 41234000 -14.2372 33.2042 -41.8134 34.1131 -56.3236 46.1201 -39.2114 47.3517 -3.88351 TIMING: 41234000 CPU: 24688.5, 0.00966697/step Wall: 24688.5, 0.00966697/step, 23.5391 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41234000 1940.2044 10513.5559 6914.7754 89.4951 -80965.5889 427.2955 0.0000 0.0000 24405.9644 -36674.2983 310.1542 -61080.2627 -36510.6049 310.7181 -265.8475 -231.9255 353025.4558 -24.4248 -24.8148 PRESSURE: 41234500 93.9288 -34.808 23.9471 -34.808 -249.305 142.284 23.9471 142.284 -2.65374 GPRESSURE: 41234500 194.885 16.3321 12.5297 -53.685 -247.866 105.811 8.89186 55.7031 -15.5159 PRESSAVG: 41234500 24.9071 31.4628 -14.8513 31.4628 -34.5737 61.5529 -14.8513 61.5529 -30.3523 GPRESSAVG: 41234500 24.7764 32.8831 -15.3572 29.2088 -33.7093 60.4003 -15.3174 58.8218 -29.8127 TIMING: 41234500 CPU: 24693.3, 0.00960081/step Wall: 24693.3, 0.00960081/step, 23.3766 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41234500 1903.6018 10543.2934 6878.9846 95.4346 -81388.2919 709.7472 0.0000 0.0000 24478.3054 -36778.9250 311.0735 -61257.2303 -36600.5975 311.1175 -52.6765 -22.8324 351133.0757 -13.3396 -12.9152 LDB: ============= START OF LOAD BALANCING ============== 24695.5 LDB: ============== END OF LOAD BALANCING =============== 24695.5 LDB: =============== DONE WITH MIGRATION ================ 24695.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24695.9 LDB: Largest compute 78 load 0.045346 is 13.8% of average load 0.329389 LDB: Average compute 0.012406 is 3.8% of average load 0.329389 LDB: TIME 24695.9 LOAD: AVG 0.329389 MAX 0.355105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24695.9 LOAD: AVG 0.329389 MAX 0.355105 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24695.9 LOAD: AVG 0.329389 MAX 0.348793 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24695.9 LDB: =============== DONE WITH MIGRATION ================ 24695.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41235000 179.347 22.5067 -58.5184 22.5067 382.595 168.014 -58.5184 168.014 -345.395 GPRESSURE: 41235000 267.678 30.7574 -10.2186 -6.77701 302.981 186.122 -133.633 270.823 -266.28 PRESSAVG: 41235000 56.6299 48.388 -19.1499 48.388 -14.1451 -6.59186 -19.1499 -6.59186 2.20137 GPRESSAVG: 41235000 58.6988 45.0925 -18.499 48.7929 -12.6291 -4.89756 -19.4561 -5.68274 0.271656 TIMING: 41235000 CPU: 24698.2, 0.00972686/step Wall: 24698.2, 0.00972686/step, 23.6822 hours remaining, 3914.511719 MB of memory 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 1911.0666 10489.8762 6895.5885 87.0670 -81502.9771 714.4992 0.0000 0.0000 24230.0004 -37174.8791 307.9180 -61404.8795 -36997.2656 310.0109 72.1824 101.4596 351123.6985 14.8954 15.4471 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 441.614 -35.9994 -258.304 -35.9994 315.853 -311.518 -258.304 -311.518 -250.077 GPRESSURE: 41235500 561.434 -30.612 -214.127 -129.66 241.576 -72.8701 -329.077 -292.497 -204.607 PRESSAVG: 41235500 30.4425 33.9266 -5.43462 33.9266 -58.1792 11.2214 -5.43462 11.2214 -15.2568 GPRESSAVG: 41235500 30.0965 33.3035 -5.46844 34.2764 -58.7698 12.3551 -7.56078 9.71182 -16.8325 TIMING: 41235500 CPU: 24703, 0.00970589/step Wall: 24703, 0.00970589/step, 23.6298 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41235500 1873.9941 10326.7472 6896.1047 81.9631 -81315.9676 521.3004 0.0000 0.0000 24354.7632 -37261.0949 309.5035 -61615.8581 -37082.9259 309.5832 169.1302 199.4678 348933.8224 -14.3311 -15.1686 PRESSURE: 41236000 156.113 155.107 247.941 155.107 697.062 2.7395 247.941 2.7395 120.627 GPRESSURE: 41236000 104.569 159.419 221.342 203.768 728.961 183.319 268.183 -113.842 184.699 PRESSAVG: 41236000 43.037 -37.9226 9.81899 -37.9226 -54.7732 -2.68436 9.81899 -2.68436 1.71666 GPRESSAVG: 41236000 42.0064 -36.7364 11.6467 -39.4602 -56.5341 -3.45322 10.8412 -2.67987 3.4721 TIMING: 41236000 CPU: 24707.8, 0.00965368/step Wall: 24707.8, 0.00965368/step, 23.5014 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41236000 1880.9872 10351.1885 6889.3052 91.8552 -81501.0361 693.6056 0.0000 0.0000 24424.7233 -37169.3710 310.3926 -61594.0943 -36991.9538 309.1632 324.6008 339.4099 350776.2252 -3.3399 -3.6852 LDB: ============= START OF LOAD BALANCING ============== 24711 LDB: ============== END OF LOAD BALANCING =============== 24711 LDB: =============== DONE WITH MIGRATION ================ 24711 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24711.4 LDB: Largest compute 2464 load 0.044059 is 13.3% of average load 0.330562 LDB: Average compute 0.012421 is 3.8% of average load 0.330562 LDB: TIME 24711.4 LOAD: AVG 0.330562 MAX 0.356824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24711.4 LOAD: AVG 0.330562 MAX 0.356824 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24711.4 LOAD: AVG 0.330562 MAX 0.348841 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24711.4 LDB: =============== DONE WITH MIGRATION ================ 24711.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41236500 705.932 -69.6134 602.361 -69.6134 483.063 206.141 602.361 206.141 953.314 GPRESSURE: 41236500 831.756 188.774 548.978 -96.1454 451.832 242.752 271.902 0.880545 845.276 PRESSAVG: 41236500 17.7071 -10.7518 43.9386 -10.7518 -5.47175 31.2018 43.9386 31.2018 -6.91138 GPRESSAVG: 41236500 18.0908 -8.9331 42.9194 -10.2431 -6.54625 32.1988 42.5981 30.2575 -6.27952 TIMING: 41236500 CPU: 24712.7, 0.00973466/step Wall: 24712.7, 0.00973466/step, 23.6971 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41236500 1909.8828 10491.7431 6946.2871 86.0833 -81399.8880 722.2572 0.0000 0.0000 24409.4492 -36834.1853 310.1985 -61243.6345 -36659.6051 310.5639 714.1033 709.6215 350076.7502 1.7746 1.7550 PRESSURE: 41237000 440.895 54.0728 27.4221 54.0728 -212.527 -394.31 27.4221 -394.31 723.395 GPRESSURE: 41237000 471.569 121.52 63.7039 -79.4358 -137.713 -403.24 -67.5145 -301.046 749.223 PRESSAVG: 41237000 74.1246 36.4101 -42.032 36.4101 -50.129 7.07855 -42.032 7.07855 42.414 GPRESSAVG: 41237000 74.5934 36.8418 -43.2913 35.4268 -51.1214 6.36985 -40.824 8.52092 43.4579 TIMING: 41237000 CPU: 24717.5, 0.00964126/step Wall: 24717.5, 0.00964126/step, 23.4684 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41237000 1935.3496 10361.5649 6914.6310 87.6884 -81506.4317 773.0835 0.0000 0.0000 24571.3109 -36862.8034 312.2554 -61434.1144 -36693.4413 311.9061 317.2543 361.0261 350910.4444 22.1365 22.3100 PRESSURE: 41237500 238.583 -61.7413 71.2454 -61.7413 180.072 306.446 71.2454 306.446 94.8942 GPRESSURE: 41237500 151.449 76.3921 17.0517 -178.738 235.458 292.049 166.415 272.55 183.781 PRESSAVG: 41237500 11.0339 31.6085 -80.6706 31.6085 9.8379 10.2483 -80.6706 10.2483 -30.2272 GPRESSAVG: 41237500 12.2005 31.8456 -80.5529 32.1225 8.72614 11.3901 -81.0961 8.92058 -30.5177 TIMING: 41237500 CPU: 24722.4, 0.00965255/step Wall: 24722.4, 0.00965255/step, 23.4946 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41237500 1930.6223 10449.0666 6872.3751 91.2681 -81441.5154 681.9908 0.0000 0.0000 24488.0294 -36928.1631 311.1971 -61416.1925 -36745.9755 311.6024 171.1829 190.2293 350798.8540 -3.1185 -3.1970 LDB: ============= START OF LOAD BALANCING ============== 24726.5 LDB: ============== END OF LOAD BALANCING =============== 24726.5 LDB: =============== DONE WITH MIGRATION ================ 24726.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24726.9 LDB: Largest compute 2464 load 0.048963 is 14.9% of average load 0.329385 LDB: Average compute 0.012450 is 3.8% of average load 0.329385 LDB: TIME 24726.9 LOAD: AVG 0.329385 MAX 0.352773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24726.9 LOAD: AVG 0.329385 MAX 0.352773 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24726.9 LOAD: AVG 0.329385 MAX 0.348716 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24726.9 LDB: =============== DONE WITH MIGRATION ================ 24726.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41238000 114.895 -72.3999 482.107 -72.3999 -177.27 50.0014 482.107 50.0014 549.495 GPRESSURE: 41238000 135.602 -123.689 309.914 -80.8935 -229.606 15.1251 461.971 -140.503 635.139 PRESSAVG: 41238000 23.1434 17.6724 -29.0319 17.6724 -15.2657 34.3146 -29.0319 34.3146 -15.9395 GPRESSAVG: 41238000 23.5101 18.5712 -28.7845 18.8781 -15.0382 35.3019 -29.234 36.2767 -18.142 TIMING: 41238000 CPU: 24727.2, 0.00965335/step Wall: 24727.2, 0.00965335/step, 23.4952 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41238000 1953.4404 10414.3104 6903.7917 90.5223 -81566.8586 725.2169 0.0000 0.0000 24397.6719 -37081.9050 310.0488 -61479.5769 -36909.6844 310.1854 162.3734 180.3783 349733.8956 -2.6873 -3.2234 PRESSURE: 41238500 266.791 -374.179 -184.103 -374.179 54.7046 -52.4687 -184.103 -52.4687 372.734 GPRESSURE: 41238500 160.512 -203.627 -195.624 -431.879 95.4161 -161.264 -100.265 98.4153 448.881 PRESSAVG: 41238500 106.409 -26.185 36.0338 -26.185 -0.963552 -35.3578 36.0338 -35.3578 -18.654 GPRESSAVG: 41238500 108.233 -26.9334 36.5226 -23.7511 -2.6353 -37.9767 37.2316 -36.0155 -17.212 TIMING: 41238500 CPU: 24732, 0.00967886/step Wall: 24732, 0.00967886/step, 23.5559 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41238500 1908.4624 10264.4439 6929.1710 81.0682 -81347.1443 642.5439 0.0000 0.0000 24363.0975 -37158.3574 309.6094 -61521.4549 -36981.9010 310.6428 231.4100 234.9361 350134.1959 28.9306 29.4620 PRESSURE: 41239000 -161.48 -10.3921 -31.1993 -10.3921 -43.1358 161.069 -31.1993 161.069 -124.25 GPRESSURE: 41239000 -154.642 52.3257 -104.933 -1.5597 65.7193 199.615 17.6424 106.755 -150.641 PRESSAVG: 41239000 32.2918 -25.4602 32.2468 -25.4602 -37.8775 -26.5686 32.2468 -26.5686 -32.685 GPRESSAVG: 41239000 31.6763 -24.3018 33.2862 -26.3932 -39.175 -26.5358 30.0175 -27.1299 -35.7678 TIMING: 41239000 CPU: 24736.8, 0.00955011/step Wall: 24736.8, 0.00955011/step, 23.2413 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41239000 1910.0954 10217.2228 6914.3106 91.6689 -81482.9578 500.7649 0.0000 0.0000 24123.5954 -37725.2998 306.5658 -61848.8951 -37551.5082 308.4279 -109.6218 -79.8544 349751.0278 -12.7569 -14.4222 LDB: ============= START OF LOAD BALANCING ============== 24741.9 LDB: ============== END OF LOAD BALANCING =============== 24741.9 LDB: =============== DONE WITH MIGRATION ================ 24741.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24742.3 LDB: Largest compute 2464 load 0.045271 is 13.7% of average load 0.330058 LDB: Average compute 0.012475 is 3.8% of average load 0.330058 LDB: TIME 24742.3 LOAD: AVG 0.330058 MAX 0.351459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24742.3 LOAD: AVG 0.330058 MAX 0.351459 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24742.3 LOAD: AVG 0.330058 MAX 0.349228 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24742.3 LDB: =============== DONE WITH MIGRATION ================ 24742.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41239500 -362.056 127.389 -292.336 127.389 -630.696 5.61997 -292.336 5.61997 18.8982 GPRESSURE: 41239500 -381.639 119.667 -205.739 40.8415 -632.015 -182.295 -78.5806 -129.2 62.7839 PRESSAVG: 41239500 50.8822 -59.6077 -42.3468 -59.6077 -129.778 21.2629 -42.3468 21.2629 -17.4916 GPRESSAVG: 41239500 50.3158 -58.454 -43.077 -58.8534 -129.75 19.9691 -40.7087 19.7129 -16.9472 TIMING: 41239500 CPU: 24741.6, 0.00962937/step Wall: 24741.6, 0.00962937/step, 23.4328 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41239500 1930.2575 10488.7035 6904.7790 86.9106 -81524.5274 514.5162 0.0000 0.0000 24220.9895 -37378.3712 307.8035 -61599.3606 -37197.2606 307.5609 -324.6182 -316.9565 350072.4242 -32.1292 -32.1272 WRITING COORDINATES TO DCD FILE AT STEP 41240000 WRITING COORDINATES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41240000 -361.408 -74.1799 -235.43 -74.1799 98.2148 295.898 -235.43 295.898 438.758 GPRESSURE: 41240000 -315.097 -151.583 -121.078 -167.58 174.507 294.391 -399.226 107.923 381.551 PRESSAVG: 41240000 92.7449 -37.8175 -20.1468 -37.8175 -128.737 57.4206 -20.1468 57.4206 -10.1045 GPRESSAVG: 41240000 90.8924 -36.4973 -20.6747 -38.7742 -125.625 57.551 -20.4326 60.285 -10.5518 TIMING: 41240000 CPU: 24746.4, 0.0095703/step Wall: 24746.4, 0.0095703/step, 23.2877 hours remaining, 3914.511719 MB of memory 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 1904.5477 10333.8184 6870.7728 78.4289 -81732.7106 704.9423 0.0000 0.0000 24190.9501 -37649.2503 307.4217 -61840.2004 -37471.2073 308.0841 58.5217 80.3204 350284.7937 -15.3655 -15.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41240000 WRITING VELOCITIES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41240500 -193.788 46.8473 -127.637 46.8473 -304.222 45.7125 -127.637 45.7125 91.6513 GPRESSURE: 41240500 -39.5863 -14.2196 -195.832 180.471 -244.635 -28.3717 -28.7292 136.421 -75.8121 PRESSAVG: 41240500 101.93 -33.2236 -16.3054 -33.2236 -121.147 -32.675 -16.3054 -32.675 7.74049 GPRESSAVG: 41240500 102.483 -34.4899 -14.0658 -34.4902 -121.22 -30.8363 -16.1964 -34.0412 6.68186 TIMING: 41240500 CPU: 24751.2, 0.00961799/step Wall: 24751.2, 0.00961799/step, 23.4024 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41240500 1910.3161 10359.3784 6935.4491 92.9862 -81132.2073 481.8109 0.0000 0.0000 24354.0137 -36998.2530 309.4940 -61352.2666 -36821.0511 309.1177 -135.4530 -120.0110 351590.9915 -3.8256 -4.0184 LDB: ============= START OF LOAD BALANCING ============== 24757.3 LDB: ============== END OF LOAD BALANCING =============== 24757.3 LDB: =============== DONE WITH MIGRATION ================ 24757.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24757.7 LDB: Largest compute 2464 load 0.044035 is 13.3% of average load 0.330292 LDB: Average compute 0.012443 is 3.8% of average load 0.330292 LDB: TIME 24757.7 LOAD: AVG 0.330292 MAX 0.352758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24757.7 LOAD: AVG 0.330292 MAX 0.352758 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24757.7 LOAD: AVG 0.330292 MAX 0.349733 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24757.7 LDB: =============== DONE WITH MIGRATION ================ 24757.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41241000 72.1478 150.352 -96.7127 150.352 -204.405 -86.039 -96.7127 -86.039 284.053 GPRESSURE: 41241000 107.224 46.2973 -243.003 70.1213 -188.607 -213.668 -111.917 34.5113 266.576 PRESSAVG: 41241000 54.1493 13.526 27.1406 13.526 -13.0713 12.5676 27.1406 12.5676 -10.5643 GPRESSAVG: 41241000 54.7396 12.3425 27.8229 13.1112 -13.3811 11.0921 26.9418 11.8041 -8.95402 TIMING: 41241000 CPU: 24756.1, 0.00969801/step Wall: 24756.1, 0.00969801/step, 23.5958 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41241000 1929.2165 10508.8293 6892.5404 82.9980 -81257.9034 517.9760 0.0000 0.0000 24700.2813 -36626.0620 313.8944 -61326.3433 -36442.8428 311.2949 50.5985 61.7312 349610.2610 10.1712 10.8015 PRESSURE: 41241500 329.341 -270.686 -492.565 -270.686 322.476 -298.779 -492.565 -298.779 381.704 GPRESSURE: 41241500 270.632 -127.39 -521.558 -286.775 327.884 -144.478 -378.785 -217.781 488.717 PRESSAVG: 41241500 -25.129 -3.46134 -48.1253 -3.46134 26.1552 -43.3681 -48.1253 -43.3681 -8.42531 GPRESSAVG: 41241500 -26.8567 -2.89558 -47.8313 -3.71894 26.0699 -43.7258 -48.1213 -42.3003 -8.75576 TIMING: 41241500 CPU: 24760.9, 0.00970057/step Wall: 24760.9, 0.00970056/step, 23.6007 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41241500 1917.8271 10404.3514 6960.6957 95.0130 -81285.5188 605.4514 0.0000 0.0000 24304.8178 -36997.3625 308.8688 -61302.1802 -36818.3169 311.4302 344.5071 362.4107 349656.3121 -2.4663 -3.1808 PRESSURE: 41242000 -270.761 362.055 226.922 362.055 -363.985 -92.8425 226.922 -92.8425 473.555 GPRESSURE: 41242000 -161.252 233.779 133.714 442.903 -249.375 -97.307 202.889 -2.40554 262.964 PRESSAVG: 41242000 -45.1587 11.0925 -33.543 11.0925 12.7313 -19.2735 -33.543 -19.2735 -37.0273 GPRESSAVG: 41242000 -44.6074 10.8914 -34.4227 11.7453 12.0433 -19.4641 -33.0168 -19.9346 -39.1574 TIMING: 41242000 CPU: 24765.7, 0.00962843/step Wall: 24765.7, 0.00962843/step, 23.4238 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41242000 1952.7785 10461.6999 6857.6120 90.4804 -81198.4815 429.4053 0.0000 0.0000 24534.3717 -36872.1337 311.7860 -61406.5054 -36698.6895 310.3467 -53.7305 -49.2211 351113.6977 -23.1516 -23.9072 PRESSURE: 41242500 -65.9433 319.6 179.395 319.6 -3.81053 273.991 179.395 273.991 -261.027 GPRESSURE: 41242500 -72.0927 370.721 106.686 333.711 -31.9673 148.187 192.333 249.572 -162.442 PRESSAVG: 41242500 30.0676 12.633 33.7401 12.633 -28.9847 -9.55188 33.7401 -9.55188 -12.6485 GPRESSAVG: 41242500 28.4385 12.6005 34.5458 11.7394 -27.7336 -10.1147 32.4368 -10.2137 -10.3468 TIMING: 41242500 CPU: 24770.5, 0.00960771/step Wall: 24770.5, 0.00960771/step, 23.3721 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41242500 1868.3780 10450.1770 6967.1535 75.8882 -81346.0578 614.5931 0.0000 0.0000 24309.7302 -37060.1378 308.9312 -61369.8680 -36898.3487 311.3924 -110.2604 -88.8340 351170.3223 -3.8552 -3.2140 LDB: ============= START OF LOAD BALANCING ============== 24772.7 LDB: ============== END OF LOAD BALANCING =============== 24772.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24772.7 LDB: ============= START OF LOAD BALANCING ============== 24773.1 LDB: Largest compute 2464 load 0.045872 is 13.9% of average load 0.330109 LDB: Average compute 0.012435 is 3.8% of average load 0.330109 LDB: TIME 24773.1 LOAD: AVG 0.330109 MAX 0.357697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24773.1 LOAD: AVG 0.330109 MAX 0.357697 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24773.1 LOAD: AVG 0.330109 MAX 0.349607 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24773.1 LDB: =============== DONE WITH MIGRATION ================ 24773.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41243000 -118.842 41.8362 -47.3462 41.8362 533.969 -8.26879 -47.3462 -8.26879 -145.998 GPRESSURE: 41243000 71.3346 69.1409 -150.33 -56.111 441.091 -14.3132 245.84 70.356 -179.588 PRESSAVG: 41243000 5.74169 58.6098 -2.05962 58.6098 7.18433 30.0967 -2.05962 30.0967 -26.3297 GPRESSAVG: 41243000 8.00182 58.4557 -3.69475 57.0047 7.403 31.9979 -1.74568 29.9489 -26.0643 TIMING: 41243000 CPU: 24775.4, 0.00965413/step Wall: 24775.4, 0.00965413/step, 23.4837 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41243000 1918.5997 10390.7116 6925.8835 88.1618 -81436.7477 605.2037 0.0000 0.0000 24340.6101 -37167.5771 309.3236 -61508.1873 -36997.5417 310.5569 89.7098 110.9460 349702.7070 -4.4679 -3.5531 PRESSURE: 41243500 -444.32 199.792 -135.987 199.792 71.0827 133.203 -135.987 133.203 149.367 GPRESSURE: 41243500 -346.164 96.8963 -195.768 93.4735 1.08852 8.48874 -114.55 139.118 178.952 PRESSAVG: 41243500 24.3842 31.3695 -85.3804 31.3695 21.1057 50.5394 -85.3804 50.5394 -0.535739 GPRESSAVG: 41243500 24.1432 32.8561 -83.8064 34.557 22.0386 47.6085 -84.3833 50.1055 0.47196 TIMING: 41243500 CPU: 24780.2, 0.00963247/step Wall: 24780.2, 0.00963246/step, 23.4296 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41243500 1935.4072 10460.6729 6881.7547 91.5707 -81423.0595 778.9756 0.0000 0.0000 24471.2327 -36803.4458 310.9836 -61274.6785 -36634.3548 310.5006 -74.6233 -55.3744 350750.7474 14.9847 15.5512 PRESSURE: 41244000 107.685 -32.9585 -44.406 -32.9585 -548.116 125.948 -44.406 125.948 106.221 GPRESSURE: 41244000 -33.0523 -138.843 -118.367 -110.466 -367.068 39.7371 -26.1312 143.059 136.105 PRESSAVG: 41244000 1.52877 -32.2262 -45.8587 -32.2262 -24.4382 73.3574 -45.8587 73.3574 -10.3133 GPRESSAVG: 41244000 1.35737 -31.0621 -46.3815 -31.4772 -22.7893 73.1788 -45.6582 74.7175 -11.0571 TIMING: 41244000 CPU: 24785, 0.0095767/step Wall: 24785, 0.0095767/step, 23.2927 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41244000 1952.3441 10383.9410 6862.5767 81.6161 -81436.8337 839.1519 0.0000 0.0000 24410.5962 -36906.6077 310.2130 -61317.2039 -36732.1174 311.1501 -111.4032 -88.0050 351607.8931 -11.0743 -10.8297 LDB: ============= START OF LOAD BALANCING ============== 24788.1 LDB: ============== END OF LOAD BALANCING =============== 24788.1 LDB: =============== DONE WITH MIGRATION ================ 24788.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24788.5 LDB: Largest compute 2464 load 0.044050 is 13.4% of average load 0.328683 LDB: Average compute 0.012388 is 3.8% of average load 0.328683 LDB: TIME 24788.5 LOAD: AVG 0.328683 MAX 0.351134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24788.5 LOAD: AVG 0.328683 MAX 0.351134 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24788.5 LOAD: AVG 0.328683 MAX 0.347955 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24788.5 LDB: =============== DONE WITH MIGRATION ================ 24788.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41244500 -258.985 -35.1893 88.221 -35.1893 -108.848 -91.4673 88.221 -91.4673 -422.998 GPRESSURE: 41244500 -334.045 -231.757 63.448 77.5574 -209.141 27.0295 181.264 -288.975 -195.485 PRESSAVG: 41244500 99.4438 -15.0771 -54.6886 -15.0771 -99.879 -5.74248 -54.6886 -5.74248 32.2517 GPRESSAVG: 41244500 100.297 -15.5341 -54.0311 -15.136 -97.8401 -3.46731 -53.3207 -6.86722 31.6369 TIMING: 41244500 CPU: 24789.8, 0.00968255/step Wall: 24789.8, 0.00968255/step, 23.5488 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41244500 1906.2702 10562.8478 6934.6062 90.8258 -81346.2909 567.3265 0.0000 0.0000 24480.4535 -36803.9609 311.1008 -61284.4144 -36633.1441 310.7736 -263.6106 -246.2240 351266.1934 10.6055 11.3645 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 154.394 169.462 -20.3571 169.462 -158.408 6.45275 -20.3571 6.45275 -419.559 GPRESSURE: 41245000 156.575 268.413 -213.655 122.882 -96.3861 -16.4492 195.592 85.5525 -349.827 PRESSAVG: 41245000 57.0827 76.1938 23.822 76.1938 -0.51195 3.74699 23.822 3.74699 -4.03005 GPRESSAVG: 41245000 55.9164 77.7416 22.8917 75.6389 -0.027953 5.72015 23.6897 4.73734 -2.35537 TIMING: 41245000 CPU: 24794.6, 0.00968655/step Wall: 24794.6, 0.00968655/step, 23.5571 hours remaining, 3914.511719 MB of memory 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 1927.8229 10609.0954 6869.5026 88.0984 -80865.3932 409.6388 0.0000 0.0000 24460.1240 -36501.1110 310.8424 -60961.2351 -36321.4660 312.8479 -141.1912 -96.5460 350832.8967 17.5136 17.8443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41245000 PRESSURE: 41245500 -506.802 -77.0927 182.761 -77.0927 -434.077 10.0337 182.761 10.0337 -210.472 GPRESSURE: 41245500 -430.652 -25.9929 266.295 -72.1909 -284.085 -3.86911 264.167 -28.5182 -374.837 PRESSAVG: 41245500 74.3793 -11.3605 16.9626 -11.3605 -63.636 10.1337 16.9626 10.1337 3.39496 GPRESSAVG: 41245500 76.4629 -12.0763 16.4605 -10.2166 -64.2727 9.81484 16.3034 8.8252 2.7069 TIMING: 41245500 CPU: 24799.4, 0.00959792/step Wall: 24799.4, 0.00959792/step, 23.3403 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41245500 1933.1287 10562.2478 6855.8034 94.3025 -81224.6353 495.5446 0.0000 0.0000 24402.9330 -36880.6753 310.1156 -61283.6083 -36698.3930 312.1905 -383.7836 -363.1914 349502.5596 4.7128 4.9657 LDB: ============= START OF LOAD BALANCING ============== 24803.6 LDB: ============== END OF LOAD BALANCING =============== 24803.6 LDB: =============== DONE WITH MIGRATION ================ 24803.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24804 LDB: Largest compute 78 load 0.044000 is 13.3% of average load 0.330938 LDB: Average compute 0.012462 is 3.8% of average load 0.330938 LDB: TIME 24804 LOAD: AVG 0.330938 MAX 0.356744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24804 LOAD: AVG 0.330938 MAX 0.356744 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24804 LOAD: AVG 0.330938 MAX 0.350435 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24804 LDB: =============== DONE WITH MIGRATION ================ 24804 Info: useSync: 1 useProxySync: 0 PRESSURE: 41246000 -627.107 -145.271 158.994 -145.271 -489.79 -45.0501 158.994 -45.0501 -288.031 GPRESSURE: 41246000 -554.702 -66.3917 157.798 70.0231 -530.247 116.516 55.4248 25.4059 -262.432 PRESSAVG: 41246000 38.4106 -9.64878 50.0485 -9.64878 -35.9637 -45.0997 50.0485 -45.0997 -7.30827 GPRESSAVG: 41246000 38.3344 -11.457 49.5896 -9.72176 -36.9953 -44.8747 46.9924 -45.2465 -8.3248 TIMING: 41246000 CPU: 24804.3, 0.00965411/step Wall: 24804.3, 0.00965411/step, 23.4756 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41246000 1950.0075 10441.2696 6859.2639 86.6047 -81098.7584 519.4417 0.0000 0.0000 24430.3958 -36811.7752 310.4646 -61242.1710 -36629.4733 311.4899 -468.3090 -449.1267 349897.4946 -1.6204 -2.3286 PRESSURE: 41246500 219.39 -32.0169 -15.0697 -32.0169 193.403 -73.4816 -15.0697 -73.4816 -73.4637 GPRESSURE: 41246500 210.574 11.1405 -69.5438 -116.095 238.383 9.45783 -50.6994 -69.2365 -41.7841 PRESSAVG: 41246500 19.8606 -5.75998 33.0279 -5.75998 -21.1842 48.3963 33.0279 48.3963 8.22674 GPRESSAVG: 41246500 19.0384 -5.24933 31.6215 -6.58763 -20.8496 48.1734 33.0241 47.9041 7.47737 TIMING: 41246500 CPU: 24809.1, 0.00964871/step Wall: 24809.1, 0.00964871/step, 23.4611 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41246500 1890.2638 10421.0963 6858.5391 79.9930 -81433.6041 682.6557 0.0000 0.0000 24376.3932 -37124.6630 309.7784 -61501.0562 -36946.1917 310.0705 113.1098 135.7246 350390.0205 2.3010 1.8888 PRESSURE: 41247000 486.227 -11.4209 -192.094 -11.4209 268.128 80.2815 -192.094 80.2815 99.158 GPRESSURE: 41247000 517.311 17.7092 -142.669 -84.4307 213.098 83.9217 -136.983 13.6545 110.641 PRESSAVG: 41247000 41.5143 -17.3633 -8.78118 -17.3633 -18.5062 -29.2296 -8.78118 -29.2296 29.1355 GPRESSAVG: 41247000 42.6711 -16.4003 -9.4371 -17.174 -18.8994 -28.0535 -7.46743 -30.5283 30.2173 TIMING: 41247000 CPU: 24813.9, 0.00961473/step Wall: 24813.9, 0.00961473/step, 23.3772 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41247000 1883.8730 10493.5548 6870.2505 83.7244 -81556.9481 637.8294 0.0000 0.0000 24621.0335 -36966.6824 312.8873 -61587.7159 -36789.6292 309.5047 284.5046 280.3501 350311.9567 17.3812 17.9963 LDB: ============= START OF LOAD BALANCING ============== 24819 LDB: ============== END OF LOAD BALANCING =============== 24819 LDB: =============== DONE WITH MIGRATION ================ 24819 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24819.4 LDB: Largest compute 78 load 0.045464 is 13.8% of average load 0.328329 LDB: Average compute 0.012414 is 3.8% of average load 0.328329 LDB: TIME 24819.4 LOAD: AVG 0.328329 MAX 0.352618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24819.4 LOAD: AVG 0.328329 MAX 0.352618 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24819.4 LOAD: AVG 0.328329 MAX 0.347784 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24819.4 LDB: =============== DONE WITH MIGRATION ================ 24819.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41247500 -512.669 -53.0931 63.7787 -53.0931 230.54 -295.547 63.7787 -295.547 -153.652 GPRESSURE: 41247500 -503.179 -95.8157 11.4047 -90.4925 178.543 -277.205 -66.5789 -270.029 -36.87 PRESSAVG: 41247500 -18.5332 -13.0306 -9.61145 -13.0306 -5.77741 46.8211 -9.61145 46.8211 -12.8362 GPRESSAVG: 41247500 -18.8648 -13.9355 -8.46728 -15.072 -6.5342 47.6325 -10.6063 46.171 -13.0893 TIMING: 41247500 CPU: 24818.7, 0.00962482/step Wall: 24818.7, 0.00962482/step, 23.4004 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41247500 1946.9303 10422.2385 6879.3447 85.9380 -81355.6527 592.6128 0.0000 0.0000 24397.7129 -37030.8753 310.0493 -61428.5882 -36847.5350 309.6417 -145.2603 -120.5020 351265.7936 -12.3823 -12.8294 PRESSURE: 41248000 -11.1424 -220.574 -225.788 -220.574 323.164 198.051 -225.788 198.051 556.501 GPRESSURE: 41248000 -123.546 -174.961 -228.233 -217.522 452.664 244.374 -244.242 92.7966 640.367 PRESSAVG: 41248000 -8.76344 19.4592 33.2673 19.4592 -12.7427 -29.2077 33.2673 -29.2077 -18.2986 GPRESSAVG: 41248000 -6.87161 21.6166 33.3736 20.0298 -13.4348 -29.0277 33.1647 -28.6677 -17.3565 TIMING: 41248000 CPU: 24823.5, 0.00956933/step Wall: 24823.5, 0.00956933/step, 23.2641 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41248000 1871.7675 10417.6026 6842.1069 81.8042 -81440.3815 622.8458 0.0000 0.0000 24168.3909 -37435.8636 307.1351 -61604.2545 -37266.6301 309.0249 289.5076 323.1616 349611.7600 -13.2682 -12.5543 PRESSURE: 41248500 196.196 -264.286 -18.4619 -264.286 110.403 94.7794 -18.4619 94.7794 -3.84103 GPRESSURE: 41248500 181.069 -149.923 -75.1209 -297.033 159.471 131.316 -82.9472 -164.55 51.3368 PRESSAVG: 41248500 55.9224 9.16297 -46.8793 9.16297 8.57148 -45.0476 -46.8793 -45.0476 -11.6385 GPRESSAVG: 41248500 56.99 7.96827 -48.2763 8.75853 7.70932 -44.5616 -46.4894 -45.3848 -11.1248 TIMING: 41248500 CPU: 24828.3, 0.00966812/step Wall: 24828.3, 0.00966812/step, 23.5029 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41248500 1961.2237 10457.4802 6924.7432 90.8584 -81469.3025 617.2183 0.0000 0.0000 24259.9349 -37157.8438 308.2984 -61417.7787 -36986.8683 310.0635 100.9194 130.6257 348288.7588 17.6185 17.8582 LDB: ============= START OF LOAD BALANCING ============== 24834.4 LDB: ============== END OF LOAD BALANCING =============== 24834.4 LDB: =============== DONE WITH MIGRATION ================ 24834.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24834.8 LDB: Largest compute 112 load 0.043232 is 13.1% of average load 0.329722 LDB: Average compute 0.012469 is 3.8% of average load 0.329722 LDB: TIME 24834.8 LOAD: AVG 0.329722 MAX 0.359416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24834.8 LOAD: AVG 0.329722 MAX 0.359416 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24834.8 LOAD: AVG 0.329722 MAX 0.349012 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24834.8 LDB: =============== DONE WITH MIGRATION ================ 24834.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41249000 164.276 224.836 -268.185 224.836 237.499 86.107 -268.185 86.107 21.8153 GPRESSURE: 41249000 242.662 193.26 -278.568 58.9506 246.161 120.157 -8.74166 -59.1915 -1.45189 PRESSAVG: 41249000 84.0178 2.85423 -61.6178 2.85423 -50.7988 -0.839498 -61.6178 -0.839498 13.456 GPRESSAVG: 41249000 83.5921 3.79007 -64.4467 2.35911 -50.8096 -0.927671 -61.4539 -0.279176 12.1597 TIMING: 41249000 CPU: 24833.2, 0.00967066/step Wall: 24833.2, 0.00967066/step, 23.5078 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41249000 1880.7850 10351.2639 6923.7756 97.5940 -81224.6871 439.7427 0.0000 0.0000 24396.9091 -37134.6168 310.0391 -61531.5259 -36952.3375 309.9054 141.1966 162.4570 349303.7519 15.5583 14.9807 PRESSURE: 41249500 -59.5081 52.5135 -318.375 52.5135 -75.1724 -290.503 -318.375 -290.503 -46.7676 GPRESSURE: 41249500 23.257 41.7865 -475.409 -19.7863 -4.60115 -137.524 -414.441 -413.484 -106.815 PRESSAVG: 41249500 50.3725 23.6079 -23.2987 23.6079 -59.9332 -6.74621 -23.2987 -6.74621 15.6548 GPRESSAVG: 41249500 50.434 23.3684 -23.8684 25.0812 -61.6364 -5.67061 -22.0927 -5.40708 16.5728 TIMING: 41249500 CPU: 24838, 0.00963037/step Wall: 24838, 0.00963037/step, 23.4085 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41249500 1898.8182 10510.7937 6916.2697 93.3010 -81074.9650 478.0932 0.0000 0.0000 24276.4767 -36901.2125 308.5086 -61177.6892 -36723.6200 310.1538 -60.4827 -29.3863 350328.0392 2.0314 1.7901 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 -133.775 122.102 -261.544 122.102 -791.706 -5.99576 -261.544 -5.99576 33.3307 GPRESSURE: 41250000 -84.4893 -170.446 -230.857 216.193 -677.724 126.595 -193.216 -166.928 -22.0889 PRESSAVG: 41250000 -50.4432 4.12674 16.8573 4.12674 10.9956 31.5576 16.8573 31.5576 -10.7252 GPRESSAVG: 41250000 -49.4619 3.21593 16.8653 4.47221 10.8352 31.2829 16.9862 31.8993 -8.80194 TIMING: 41250000 CPU: 24842.8, 0.00962557/step Wall: 24842.8, 0.00962557/step, 23.3955 hours remaining, 3914.511719 MB of memory 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 1964.1152 10491.4014 6920.1297 98.1831 -81334.6463 553.0914 0.0000 0.0000 24362.8335 -36944.8920 309.6061 -61307.7255 -36770.4154 310.8597 -297.3834 -261.4341 350371.6513 -16.7243 -15.8095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41250000 PRESSURE: 41250500 285.6 -118.903 -93.0207 -118.903 193.15 -241.862 -93.0207 -241.862 226.573 GPRESSURE: 41250500 438.757 -69.6922 -192.658 -168.065 101.809 -209.614 -65.37 -387.813 245.725 PRESSAVG: 41250500 86.7439 -15.8314 -19.4386 -15.8314 -69.3014 -22.2833 -19.4386 -22.2833 8.18651 GPRESSAVG: 41250500 87.7339 -17.1739 -20.4831 -14.6457 -67.8001 -23.3002 -17.2162 -24.4182 5.64316 TIMING: 41250500 CPU: 24847.6, 0.00962056/step Wall: 24847.6, 0.00962056/step, 23.382 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41250500 1881.5520 10517.8065 6846.6210 81.3862 -81531.8322 697.6687 0.0000 0.0000 24236.3930 -37270.4050 307.9992 -61506.7980 -37094.0796 309.7581 235.1077 262.0970 349825.9601 8.5430 8.5257 LDB: ============= START OF LOAD BALANCING ============== 24849.8 LDB: ============== END OF LOAD BALANCING =============== 24849.8 LDB: =============== DONE WITH MIGRATION ================ 24849.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24850.2 LDB: Largest compute 78 load 0.045386 is 13.8% of average load 0.328431 LDB: Average compute 0.012418 is 3.8% of average load 0.328431 LDB: TIME 24850.2 LOAD: AVG 0.328431 MAX 0.354388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24850.2 LOAD: AVG 0.328431 MAX 0.354388 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24850.2 LOAD: AVG 0.328431 MAX 0.347407 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24850.2 LDB: =============== DONE WITH MIGRATION ================ 24850.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41251000 -120.272 206.051 263.699 206.051 -626.004 -62.9836 263.699 -62.9836 -154.432 GPRESSURE: 41251000 -129.419 141.066 209.301 75.9375 -485.354 -125.097 472.527 -254.924 -147.94 PRESSAVG: 41251000 52.3275 -13.4252 -31.8896 -13.4252 -87.5321 7.24992 -31.8896 7.24992 -13.8595 GPRESSAVG: 41251000 51.3655 -15.4264 -31.011 -14.6908 -87.6001 6.02207 -33.3123 7.60331 -12.3978 TIMING: 41251000 CPU: 24852.5, 0.00969115/step Wall: 24852.5, 0.00969115/step, 23.5522 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41251000 1921.2243 10431.7673 6914.9290 80.2473 -81223.2428 406.4114 0.0000 0.0000 24391.4073 -37077.2562 309.9692 -61468.6635 -36887.6925 309.4900 -300.2362 -254.2373 351740.0113 -16.3547 -16.2108 PRESSURE: 41251500 659.336 164.364 -220.722 164.364 702.354 -83.9452 -220.722 -83.9452 237.405 GPRESSURE: 41251500 602.792 183.916 -290.427 182.545 782.419 -187.524 -162.846 -190.53 237.179 PRESSAVG: 41251500 76.3914 -18.1516 -0.764535 -18.1516 -71.8146 -33.6049 -0.764535 -33.6049 5.9583 GPRESSAVG: 41251500 76.4809 -14.1415 -1.66573 -17.22 -70.2378 -34.229 -0.257301 -34.2355 4.53512 TIMING: 41251500 CPU: 24857.2, 0.00955753/step Wall: 24857.2, 0.00955753/step, 23.2261 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41251500 1932.8296 10507.1168 6891.6560 96.1904 -81870.5531 893.8884 0.0000 0.0000 24405.8760 -37142.9958 310.1530 -61548.8719 -36964.0365 310.5546 533.0315 540.7967 349072.4886 3.5117 3.5927 PRESSURE: 41252000 -383.33 -316.898 8.8245 -316.898 -79.8947 -62.9984 8.8245 -62.9984 649.301 GPRESSURE: 41252000 -192.763 -205.736 120.572 -198.869 -208.074 134.839 42.3866 -216.888 619.453 PRESSAVG: 41252000 74.6337 -12.1035 22.4725 -12.1035 -81.2155 -9.17988 22.4725 -9.17988 -33.6987 GPRESSAVG: 41252000 74.6599 -14.3024 22.691 -11.3019 -82.8736 -6.19767 24.3535 -8.89448 -34.3055 TIMING: 41252000 CPU: 24862, 0.00960683/step Wall: 24862, 0.00960683/step, 23.3446 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41252000 1901.5037 10333.2873 6898.4086 82.5168 -81439.6529 577.3874 0.0000 0.0000 24408.8981 -37237.6511 310.1915 -61646.5491 -37054.3515 309.9954 62.0252 72.8718 348829.8890 -13.4268 -14.1731 LDB: ============= START OF LOAD BALANCING ============== 24865.2 LDB: ============== END OF LOAD BALANCING =============== 24865.2 LDB: =============== DONE WITH MIGRATION ================ 24865.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24865.6 LDB: Largest compute 2557 load 0.045521 is 13.8% of average load 0.329176 LDB: Average compute 0.012447 is 3.8% of average load 0.329176 LDB: TIME 24865.6 LOAD: AVG 0.329176 MAX 0.356906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24865.6 LOAD: AVG 0.329176 MAX 0.356906 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24865.6 LOAD: AVG 0.329176 MAX 0.347628 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24865.6 LDB: =============== DONE WITH MIGRATION ================ 24865.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41252500 -927.156 -86.0296 98.8898 -86.0296 101.395 -270.191 98.8898 -270.191 -332.047 GPRESSURE: 41252500 -688.766 68.8378 78.4484 -6.69298 -81.9696 -190.118 118.118 -378.642 -308.872 PRESSAVG: 41252500 49.3173 12.0609 -12.0108 12.0609 -20.6299 -12.9712 -12.0108 -12.9712 -14.0791 GPRESSAVG: 41252500 49.8299 11.8569 -11.5817 13.5492 -20.0979 -15.2006 -12.3404 -12.6834 -14.8816 TIMING: 41252500 CPU: 24866.8, 0.00962312/step Wall: 24866.8, 0.00962312/step, 23.3829 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41252500 1940.8563 10380.6111 6896.0842 80.2566 -81429.8526 506.3834 0.0000 0.0000 24343.8070 -37281.8540 309.3643 -61625.6610 -37100.7024 309.5710 -385.9362 -359.8693 349584.4909 4.8694 4.9501 PRESSURE: 41253000 -40.442 158.831 -264.944 158.831 -272.685 -52.7219 -264.944 -52.7219 275.373 GPRESSURE: 41253000 52.5819 105.512 -278.857 12.8522 -219.312 134.271 -75.5146 68.7629 199.365 PRESSAVG: 41253000 14.5466 19.8187 37.526 19.8187 -41.5118 -50.7625 37.526 -50.7625 -24.2706 GPRESSAVG: 41253000 14.7309 19.856 38.2617 20.1911 -39.4694 -48.6914 36.9862 -52.9167 -25.3533 TIMING: 41253000 CPU: 24871.6, 0.00952719/step Wall: 24871.6, 0.00952719/step, 23.1484 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41253000 1883.6227 10410.7282 6899.0376 80.7719 -81514.7036 707.1543 0.0000 0.0000 24330.6381 -37202.7509 309.1969 -61533.3890 -37022.7385 309.0757 -12.5848 10.8784 349845.5345 -17.0786 -16.6972 PRESSURE: 41253500 71.6821 -171.43 40.211 -171.43 92.2441 29.5428 40.211 29.5428 -125.761 GPRESSURE: 41253500 37.9248 -168.278 -265.954 54.8175 250.868 20.4405 -80.7804 -70.8394 -179.42 PRESSAVG: 41253500 18.8969 -1.84536 19.5212 -1.84536 -31.7226 -7.96678 19.5212 -7.96678 -20.4866 GPRESSAVG: 41253500 17.9707 -1.81378 18.8906 -1.15688 -31.3046 -7.72902 20.3427 -7.96504 -20.5511 TIMING: 41253500 CPU: 24876.4, 0.00962397/step Wall: 24876.4, 0.00962397/step, 23.3822 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41253500 1893.1588 10475.7707 6867.5984 75.6566 -81329.5727 711.2579 0.0000 0.0000 24322.1640 -36983.9663 309.0892 -61306.1303 -36809.1457 311.0376 12.7216 36.4575 349628.1423 -11.1041 -11.2950 LDB: ============= START OF LOAD BALANCING ============== 24880.5 LDB: ============== END OF LOAD BALANCING =============== 24880.5 LDB: =============== DONE WITH MIGRATION ================ 24880.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24880.9 LDB: Largest compute 2522 load 0.043884 is 13.2% of average load 0.331855 LDB: Average compute 0.012451 is 3.8% of average load 0.331855 LDB: TIME 24880.9 LOAD: AVG 0.331855 MAX 0.35938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.51 MB LDB: TIME 24880.9 LOAD: AVG 0.331855 MAX 0.35938 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: TIME 24880.9 LOAD: AVG 0.331855 MAX 0.351448 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.51 MB LDB: ============== END OF LOAD BALANCING =============== 24880.9 LDB: =============== DONE WITH MIGRATION ================ 24880.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41254000 399.875 6.48489 -62.5827 6.48489 192.829 344.158 -62.5827 344.158 -275.4 GPRESSURE: 41254000 351.727 68.6194 202.856 57.9827 119.893 275.98 -49.8311 109.519 -132.61 PRESSAVG: 41254000 17.4754 -38.5074 47.6558 -38.5074 -16.5202 32.4855 47.6558 32.4855 -13.7653 GPRESSAVG: 41254000 16.8599 -39.8368 46.6605 -38.8211 -16.1074 31.9338 48.2666 31.0727 -13.8169 TIMING: 41254000 CPU: 24881.2, 0.00957836/step Wall: 24881.2, 0.00957837/step, 23.2701 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41254000 1919.5855 10370.0397 6879.3275 87.0104 -81344.5738 504.3345 0.0000 0.0000 24548.1288 -37036.1475 311.9608 -61584.2763 -36846.1271 311.6044 105.7680 113.0035 349788.4095 -4.2700 -4.3548 PRESSURE: 41254500 -692.044 66.0072 110.087 66.0072 108.991 8.99259 110.087 8.99259 34.8408 GPRESSURE: 41254500 -690.918 108.77 266.496 127.534 95.5966 85.2766 65.6987 26.6659 100.372 PRESSAVG: 41254500 9.31196 -49.3439 21.3752 -49.3439 19.8733 18.2179 21.3752 18.2179 0.279822 GPRESSAVG: 41254500 10.0969 -48.5567 21.7266 -51.2141 19.6668 18.3191 20.1729 17.6955 0.345545 TIMING: 41254500 CPU: 24886, 0.0095886/step Wall: 24886, 0.0095886/step, 23.2936 hours remaining, 3914.511719 MB of memory in use. ENERGY: 41254500 1904.5174 10436.7032 6904.4957 89.7947 -81067.0116 450.0974 0.0000 0.0000 24430.0832 -36851.3200 310.4607 -61281.4032 -36664.5836 310.5813 -182.7375 -164.9832 350930.8524 9.8217 10.0364 WRITING COORDINATES TO DCD FILE AT STEP 41255000 WRITING COORDINATES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41255000 -256.409 -236.682 42.1966 -236.682 -288.36 125.871 42.1966 125.871 -723.859 GPRESSURE: 41255000 -178.279 -233.181 2.81641 -187.083 -376.197 133.511 54.8077 165.21 -673.848 PRESSAVG: 41255000 14.7392 -7.10987 -3.11977 -7.10987 -23.2206 -44.7938 -3.11977 -44.7938 -19.1228 GPRESSAVG: 41255000 13.1575 -8.75813 -3.77732 -6.12202 -21.3976 -45.3934 -0.19565 -43.3026 -19.03 TIMING: 41255000 CPU: 24890.8, 0.00953447/step Wall: 24890.8, 0.00953447/step, 23.1608 hours remaining, 3914.648438 MB of memory 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 1930.9993 10493.9083 6896.0346 82.3583 -81059.5234 295.5844 0.0000 0.0000 24394.9822 -36965.6563 310.0146 -61360.6385 -36789.4722 310.2697 -422.8760 -409.4414 350698.1224 -9.2014 -9.0900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41255000 WRITING VELOCITIES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24895.8 LDB: ============== END OF LOAD BALANCING =============== 24895.8 LDB: =============== DONE WITH MIGRATION ================ 24895.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24896.2 LDB: Largest compute 111 load 0.046686 is 14.2% of average load 0.329875 LDB: Average compute 0.012424 is 3.8% of average load 0.329875 LDB: TIME 24896.2 LOAD: AVG 0.329875 MAX 0.357843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 24896.2 LOAD: AVG 0.329875 MAX 0.357843 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 24896.2 LOAD: AVG 0.329875 MAX 0.347804 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 24896.2 LDB: =============== DONE WITH MIGRATION ================ 24896.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41255500 89.9264 113.917 -41.0013 113.917 230.863 -7.82985 -41.0013 -7.82985 -325.744 GPRESSURE: 41255500 -7.11765 27.202 8.73676 44.1714 228.782 -57.6803 152.282 20.0398 -161.836 PRESSAVG: 41255500 14.7111 -40.7022 10.5428 -40.7022 -5.91279 4.67854 10.5428 4.67854 -8.66781 GPRESSAVG: 41255500 14.2082 -40.7921 10.6619 -43.5228 -9.29097 8.44236 9.06324 2.4641 -9.57955 TIMING: 41255500 CPU: 24895.6, 0.00967078/step Wall: 24895.6, 0.00967078/step, 23.4906 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41255500 1910.8579 10465.4841 6898.9431 89.0916 -81432.5777 616.0120 0.0000 0.0000 24425.9018 -37026.2873 310.4075 -61452.1891 -36844.0515 310.1073 -1.6515 19.9427 350431.8955 0.0435 -1.5541 PRESSURE: 41256000 -316.362 -375.037 -335.904 -375.037 -208.181 -244.382 -335.904 -244.382 -356.542 GPRESSURE: 41256000 -268.038 -447.2 -415.387 -331.65 -140.267 -99.6632 -117.44 -229.465 -409.452 PRESSAVG: 41256000 -22.6702 -49.6037 -16.4297 -49.6037 -25.4303 7.04692 -16.4297 7.04692 -15.5696 GPRESSAVG: 41256000 -22.5112 -50.6131 -17.7756 -50.7125 -25.7245 7.19678 -17.9863 7.88355 -14.1371 TIMING: 41256000 CPU: 24900.4, 0.00962146/step Wall: 24900.4, 0.00962146/step, 23.3695 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41256000 1949.1900 10433.1685 6861.7460 84.9347 -81547.9109 699.4538 0.0000 0.0000 24432.0664 -37087.3516 310.4859 -61519.4180 -36906.4872 310.0402 -293.6949 -272.5857 350645.3339 -21.2234 -20.7909 PRESSURE: 41256500 361.767 157.279 -49.0606 157.279 -31.6343 535.185 -49.0606 535.185 -487.267 GPRESSURE: 41256500 380.623 107.247 163.092 177.84 -12.134 344.192 97.3135 508.147 -434.539 PRESSAVG: 41256500 -3.62646 -37.0979 39.9161 -37.0979 -19.8249 0.592432 39.9161 0.592431 -30.0921 GPRESSAVG: 41256500 -3.8206 -36.0998 41.5184 -35.2879 -20.2132 -0.0524491 40.6831 1.37076 -30.4663 TIMING: 41256500 CPU: 24905.3, 0.00975565/step Wall: 24905.3, 0.00975565/step, 23.694 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41256500 1889.0600 10431.3728 6913.7814 90.7990 -81172.1779 451.6443 0.0000 0.0000 24553.1392 -36842.3813 312.0245 -61395.5205 -36671.6364 309.4825 -52.3779 -22.0165 350400.5315 -17.8478 -18.1667 LDB: ============= START OF LOAD BALANCING ============== 24911.3 LDB: ============== END OF LOAD BALANCING =============== 24911.3 LDB: =============== DONE WITH MIGRATION ================ 24911.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24911.7 LDB: Largest compute 78 load 0.045475 is 13.9% of average load 0.328156 LDB: Average compute 0.012412 is 3.8% of average load 0.328156 LDB: TIME 24911.7 LOAD: AVG 0.328156 MAX 0.348302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 24911.7 LOAD: AVG 0.328156 MAX 0.348302 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 24911.7 LOAD: AVG 0.328156 MAX 0.34731 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 24911.7 LDB: =============== DONE WITH MIGRATION ================ 24911.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41257000 -627.341 -168.054 -92.8595 -168.054 -576.291 265.645 -92.8595 265.645 -294.751 GPRESSURE: 41257000 -693.462 -283.408 7.00992 47.8132 -445.86 350.388 42.4574 323.13 -294.919 PRESSAVG: 41257000 -43.3219 -20.9702 -36.2663 -20.9702 46.5449 -37.0642 -36.2663 -37.0642 -33.1256 GPRESSAVG: 41257000 -42.9622 -21.8507 -36.1597 -18.1481 45.0662 -36.8092 -35.8144 -35.2032 -32.587 TIMING: 41257000 CPU: 24910.1, 0.00964698/step Wall: 24910.1, 0.00964698/step, 23.4288 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41257000 1939.3169 10371.6016 6877.2748 93.7795 -81423.9770 454.3243 0.0000 0.0000 24453.6274 -37234.0524 310.7599 -61687.6798 -37049.6912 309.6337 -499.4611 -478.0803 351843.7845 -9.9675 -10.1610 PRESSURE: 41257500 -73.5454 263.563 86.0579 263.563 541.23 -482.184 86.0579 -482.184 -116.567 GPRESSURE: 41257500 -174.626 300.354 13.035 250.756 673.697 -409.139 170.044 -266.361 -66.7502 PRESSAVG: 41257500 38.358 39.1177 -34.7286 39.1177 -48.8556 24.6932 -34.7286 24.6932 10.0952 GPRESSAVG: 41257500 36.496 39.7976 -36.7667 37.6524 -49.6531 24.3631 -31.6384 24.4818 9.07986 TIMING: 41257500 CPU: 24914.9, 0.00953622/step Wall: 24914.9, 0.00953622/step, 23.1584 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41257500 1908.7558 10394.5824 6870.4544 98.8902 -81582.7854 673.2676 0.0000 0.0000 24508.3633 -37128.4717 311.4555 -61636.8350 -36954.2692 308.4691 117.0395 144.1068 350064.5851 -0.1341 -1.3591 PRESSURE: 41258000 469.137 -260.443 349.229 -260.443 -247.436 -351.537 349.229 -351.537 -169.851 GPRESSURE: 41258000 388.555 -93.1381 161.205 -232.17 -173.499 -335.997 165.755 -259.691 -64.0059 PRESSAVG: 41258000 12.7578 -20.6302 -21.9974 -20.6302 -18.9414 25.4025 -21.9974 25.4025 -1.38063 GPRESSAVG: 41258000 13.5983 -19.5441 -20.3922 -17.81 -18.8885 24.1563 -24.4039 27.6324 -2.34575 TIMING: 41258000 CPU: 24919.7, 0.00962196/step Wall: 24919.7, 0.00962196/step, 23.3653 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41258000 1941.9654 10399.0951 6903.0515 90.4018 -81340.3604 570.8898 0.0000 0.0000 24354.6565 -37080.3002 309.5021 -61434.9567 -36898.5243 309.6742 17.2836 50.3501 349955.6391 -2.5214 -2.5453 PRESSURE: 41258500 39.9918 390.137 137.963 390.137 69.2428 117.324 137.963 117.324 -482.968 GPRESSURE: 41258500 22.3033 471.075 217.075 393.082 107.204 254.68 123.351 -37.0238 -495.988 PRESSAVG: 41258500 -35.6133 2.64133 4.12883 2.64133 39.7382 -41.3896 4.12883 -41.3896 -5.7998 GPRESSAVG: 41258500 -34.5894 1.82479 3.72296 0.721801 40.7666 -41.3068 6.47541 -42.5348 -6.69918 TIMING: 41258500 CPU: 24924.5, 0.00962522/step Wall: 24924.5, 0.00962522/step, 23.3719 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41258500 1934.6638 10407.2921 6865.5313 88.1738 -81426.1463 630.2435 0.0000 0.0000 24417.6414 -37082.6004 310.3026 -61500.2419 -36900.3665 310.3620 -124.5777 -122.1602 349455.0345 -0.5583 -0.1740 LDB: ============= START OF LOAD BALANCING ============== 24926.7 LDB: ============== END OF LOAD BALANCING =============== 24926.7 LDB: =============== DONE WITH MIGRATION ================ 24926.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24927.1 LDB: Largest compute 119 load 0.042737 is 13.0% of average load 0.329895 LDB: Average compute 0.012448 is 3.8% of average load 0.329895 LDB: TIME 24927.1 LOAD: AVG 0.329895 MAX 0.356643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 24927.1 LOAD: AVG 0.329895 MAX 0.356643 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 24927.1 LOAD: AVG 0.329895 MAX 0.347495 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 24927.1 LDB: =============== DONE WITH MIGRATION ================ 24927.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41259000 664.567 -218.975 -166.149 -218.975 588.25 -479.145 -166.149 -479.145 -114.405 GPRESSURE: 41259000 535.917 -369.298 -118.897 -228.291 678.482 -559.532 -10.7968 -309.957 11.7744 PRESSAVG: 41259000 -46.8563 -11.2369 -26.112 -11.2369 -8.51631 5.49626 -26.112 5.49626 -16.3436 GPRESSAVG: 41259000 -47.155 -12.3103 -25.9193 -13.0043 -9.85845 4.05022 -26.6099 7.14521 -16.3776 TIMING: 41259000 CPU: 24929.3, 0.00962331/step Wall: 24929.3, 0.00962331/step, 23.3659 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41259000 1861.4403 10402.4208 6943.6733 88.5359 -81349.8908 584.1431 0.0000 0.0000 24309.0891 -37160.5884 308.9231 -61469.6775 -36989.8059 309.4558 379.4706 408.7243 349513.7808 -23.9054 -24.4637 PRESSURE: 41259500 85.4554 -351.142 -100.839 -351.142 39.3038 -256.158 -100.839 -256.158 207.926 GPRESSURE: 41259500 100.88 -268.476 -56.7826 -367.736 -5.59723 -198.803 -112.372 -284.802 238.699 PRESSAVG: 41259500 -9.17826 11.1727 -31.816 11.1727 -9.29441 -18.7492 -31.816 -18.7492 24.0463 GPRESSAVG: 41259500 -8.92698 9.93782 -31.2452 11.8009 -10.8233 -19.1341 -32.309 -17.7032 22.3583 TIMING: 41259500 CPU: 24934.1, 0.00957374/step Wall: 24934.1, 0.00957374/step, 23.2442 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41259500 1892.4042 10440.8600 6903.5022 81.8179 -81404.8127 453.0328 0.0000 0.0000 24464.1814 -37169.0142 310.8940 -61633.1957 -36984.1911 308.9787 110.8950 111.3274 349072.4432 1.8579 0.8694 PRESSURE: 41260000 8.39505 -1.5217 71.6633 -1.5217 -684.912 -398.78 71.6633 -398.78 -198.737 GPRESSURE: 41260000 -222.397 -33.9376 73.6963 -66.7246 -511.203 -271.286 -102.835 -236.75 -48.1561 PRESSAVG: 41260000 -134.593 -18.5359 -47.5218 -18.5359 68.6213 51.1366 -47.5218 51.1366 -4.36713 GPRESSAVG: 41260000 -133.803 -21.2532 -47.2897 -16.8719 67.5211 52.5432 -47.3518 50.728 -2.70117 TIMING: 41260000 CPU: 24938.9, 0.00964053/step Wall: 24938.9, 0.00964053/step, 23.4051 hours remaining, 3914.648438 MB of memory 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 1873.9072 10462.6369 6856.8131 87.4606 -81265.9090 441.3532 0.0000 0.0000 24327.7000 -37216.0380 309.1596 -61543.7380 -37025.0256 309.6575 -291.7512 -260.5853 349927.2335 -23.4463 -22.9945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41260000 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 LDB: ============= START OF LOAD BALANCING ============== 24942.2 LDB: ============== END OF LOAD BALANCING =============== 24942.2 LDB: =============== DONE WITH MIGRATION ================ 24942.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24942.6 LDB: Largest compute 111 load 0.045513 is 13.8% of average load 0.330190 LDB: Average compute 0.012468 is 3.8% of average load 0.330190 LDB: TIME 24942.6 LOAD: AVG 0.33019 MAX 0.349758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 24942.6 LOAD: AVG 0.33019 MAX 0.349758 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 24942.6 LOAD: AVG 0.33019 MAX 0.349758 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 24942.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24942.6 PRESSURE: 41260500 -709.468 -50.8256 -108.339 -50.8256 -525.509 64.731 -108.339 64.731 -346.135 GPRESSURE: 41260500 -638.058 -21.2026 -159.391 67.3653 -408.839 -2.45233 54.59 4.95402 -432.082 PRESSAVG: 41260500 -19.7025 -55.1909 -7.19943 -55.1909 2.98828 -15.7991 -7.19943 -15.7991 1.14634 GPRESSAVG: 41260500 -21.1319 -53.4062 -6.87674 -52.7227 4.7479 -16.7727 -5.97696 -17.7907 1.68832 TIMING: 41260500 CPU: 24943.9, 0.00990071/step Wall: 24943.9, 0.00990071/step, 24.0353 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41260500 1960.8176 10328.6993 6878.4299 93.3658 -81565.8457 557.8160 0.0000 0.0000 24335.1624 -37411.5546 309.2544 -61746.7171 -37226.9896 308.1762 -527.0369 -492.9932 348801.2125 -5.1893 -4.8986 PRESSURE: 41261000 422.834 118.593 163.666 118.593 585.116 99.1533 163.666 99.1533 297.056 GPRESSURE: 41261000 682.189 110.451 183.317 110.745 470.214 36.7407 311.223 50.8676 167.805 PRESSAVG: 41261000 -29.1033 0.172034 -40.4167 0.172034 22.6671 -57.2245 -40.4167 -57.2245 12.6952 GPRESSAVG: 41261000 -29.9992 0.275333 -41.1264 -1.3871 20.7948 -56.0137 -39.982 -57.487 12.0279 TIMING: 41261000 CPU: 24948.7, 0.00969645/step Wall: 24948.7, 0.00969645/step, 23.5381 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41261000 1854.8248 10430.6458 6911.3355 103.8411 -81770.9235 739.6668 0.0000 0.0000 24407.5734 -37323.0360 310.1746 -61730.6094 -37148.1940 309.1319 435.0019 440.0691 349638.8804 2.0864 0.9411 PRESSURE: 41261500 -441.128 -272.524 105.1 -272.524 134.553 -227.51 105.1 -227.51 -121.424 GPRESSURE: 41261500 -341.445 -208.354 62.8838 -295.517 129.272 -243.13 316.873 -442.854 -77.0813 PRESSAVG: 41261500 30.5069 -32.8758 -19.2959 -32.8758 -30.6616 -54.689 -19.2959 -54.689 2.78018 GPRESSAVG: 41261500 29.3556 -33.4535 -18.7299 -32.4876 -30.3338 -57.01 -19.8908 -53.453 3.13626 TIMING: 41261500 CPU: 24953.6, 0.0096675/step Wall: 24953.6, 0.0096675/step, 23.4665 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41261500 1860.5555 10452.7974 6891.2979 79.8020 -81511.0142 599.5120 0.0000 0.0000 24250.4692 -37376.5802 308.1781 -61627.0495 -37197.2050 308.5163 -142.6663 -96.4181 349946.8259 0.8752 0.7194 LDB: ============= START OF LOAD BALANCING ============== 24957.7 LDB: ============== END OF LOAD BALANCING =============== 24957.7 LDB: =============== DONE WITH MIGRATION ================ 24957.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24958.1 LDB: Largest compute 78 load 0.046755 is 14.1% of average load 0.330536 LDB: Average compute 0.012454 is 3.8% of average load 0.330536 LDB: TIME 24958.1 LOAD: AVG 0.330536 MAX 0.362205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 24958.1 LOAD: AVG 0.330536 MAX 0.362205 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 24958.1 LOAD: AVG 0.330536 MAX 0.350094 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 24958.1 LDB: =============== DONE WITH MIGRATION ================ 24958.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41262000 -467.799 40.7896 -175.078 40.7896 226.056 -23.4127 -175.078 -23.4127 -111.345 GPRESSURE: 41262000 -341.061 -29.2034 -123.249 -43.8373 155.096 -24.1596 9.97157 -96.6368 -78.7168 PRESSAVG: 41262000 -10.7139 -84.8099 37.3273 -84.8099 -0.0286054 -0.837406 37.3273 -0.837406 -17.418 GPRESSAVG: 41262000 -10.12 -83.4692 37.5923 -85.0798 0.599156 -2.21045 36.9389 -1.11912 -18.1798 TIMING: 41262000 CPU: 24958.4, 0.00967461/step Wall: 24958.4, 0.00967462/step, 23.4824 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41262000 1944.9642 10524.4490 6978.0327 99.9259 -81679.0832 618.4175 0.0000 0.0000 24577.3222 -36935.9718 312.3318 -61513.2939 -36761.9002 310.3944 -117.6960 -88.2271 349167.3116 -9.3868 -9.2335 PRESSURE: 41262500 269.684 -54.3194 276.566 -54.3194 -205.966 -256.605 276.566 -256.605 227.466 GPRESSURE: 41262500 267.489 87.1343 218.463 -180.815 -207.375 -380.086 155.167 -228.446 260.784 PRESSAVG: 41262500 -22.8637 -55.2877 20.3124 -55.2877 24.1656 -89.8029 20.3124 -89.8029 8.77903 GPRESSAVG: 41262500 -22.3782 -55.085 19.8337 -55.802 24.3837 -89.5255 22.4381 -89.9449 8.31315 TIMING: 41262500 CPU: 24963.2, 0.00961195/step Wall: 24963.2, 0.00961195/step, 23.329 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41262500 1885.9838 10399.5498 6882.9647 86.8195 -81492.6335 752.1812 0.0000 0.0000 24276.9221 -37208.2124 308.5143 -61485.1346 -37040.8654 309.4709 97.0613 106.9663 350123.4594 3.3603 3.4396 PRESSURE: 41263000 -542.738 1.26111 -102.097 1.26111 -194.139 -38.2804 -102.097 -38.2804 -67.4301 GPRESSURE: 41263000 -511.288 129.532 -13.3715 1.15766 -261.196 -2.99483 -148.617 -142.264 -11.7712 PRESSAVG: 41263000 27.8596 -126.88 34.3666 -126.88 11.4244 -59.2259 34.3666 -59.2259 31.1652 GPRESSAVG: 41263000 26.4869 -123.796 33.7639 -128.195 11.6318 -58.2686 33.3377 -60.0723 30.6688 TIMING: 41263000 CPU: 24968, 0.00967308/step Wall: 24968, 0.00967308/step, 23.476 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41263000 1878.7947 10346.1847 6937.0584 95.0282 -81590.1775 541.1973 0.0000 0.0000 24397.3873 -37394.5269 310.0452 -61791.9142 -37218.9520 309.0305 -268.1023 -261.4182 349935.0343 23.4831 22.9292 LDB: ============= START OF LOAD BALANCING ============== 24973.1 LDB: ============== END OF LOAD BALANCING =============== 24973.1 LDB: =============== DONE WITH MIGRATION ================ 24973.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24973.5 LDB: Largest compute 2514 load 0.041284 is 12.5% of average load 0.329381 LDB: Average compute 0.012441 is 3.8% of average load 0.329381 LDB: TIME 24973.5 LOAD: AVG 0.329381 MAX 0.35703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 24973.5 LOAD: AVG 0.329381 MAX 0.35703 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 24973.5 LOAD: AVG 0.329381 MAX 0.348613 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 24973.5 LDB: =============== DONE WITH MIGRATION ================ 24973.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41263500 -26.4377 -213.261 22.3143 -213.261 -72.2305 95.5117 22.3143 95.5117 335.412 GPRESSURE: 41263500 -41.4516 -92.1536 148.236 -270.323 104.189 216.119 -96.5852 90.1357 253.029 PRESSAVG: 41263500 53.5791 -42.9594 -38.6088 -42.9594 -43.5676 12.0577 -38.6088 12.0577 20.3578 GPRESSAVG: 41263500 53.1532 -44.2789 -37.2872 -42.6437 -41.9312 11.0259 -38.1888 11.9854 18.4739 TIMING: 41263500 CPU: 24972.9, 0.00969986/step Wall: 24972.9, 0.00969986/step, 23.5397 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41263500 1914.3204 10511.0293 6937.4756 94.6469 -81682.7902 727.7567 0.0000 0.0000 24305.4156 -37192.1457 308.8764 -61497.5613 -37017.1739 309.9663 78.9147 105.2554 349115.3032 10.1231 9.8987 PRESSURE: 41264000 -206.15 -16.0361 -169.74 -16.0361 -54.8426 99.0489 -169.74 99.0489 -214.418 GPRESSURE: 41264000 -227.475 -185.821 -92.6624 -179.592 36.0073 101.751 -201.145 -81.6917 -191.41 PRESSAVG: 41264000 41.598 -60.8998 -12.372 -60.8998 -5.70489 -15.5211 -12.372 -15.5211 18.2918 GPRESSAVG: 41264000 43.1433 -62.9308 -11.4233 -61.1479 -6.40445 -14.2428 -10.3278 -13.9024 18.2873 TIMING: 41264000 CPU: 24977.7, 0.00967859/step Wall: 24977.7, 0.00967859/step, 23.4867 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41264000 1938.1060 10445.0939 6954.0467 86.7049 -81463.4747 624.1852 0.0000 0.0000 24454.6107 -36960.7272 310.7724 -61415.3379 -36780.0239 310.9130 -158.4704 -127.6261 350498.7440 18.0616 18.3420 PRESSURE: 41264500 126.54 -139.735 -26.4225 -139.735 89.4049 -34.8352 -26.4225 -34.8352 126.578 GPRESSURE: 41264500 180.437 -165.514 76.1951 -279.212 128.84 11.9411 124.066 -27.8984 91.7796 PRESSAVG: 41264500 -22.2851 -25.8794 -9.27237 -25.8794 15.4157 9.23358 -9.27237 9.23358 5.05907 GPRESSAVG: 41264500 -21.4016 -25.3596 -8.31673 -26.9195 16.6245 11.2213 -11.9301 8.92397 3.65041 TIMING: 41264500 CPU: 24982.6, 0.00965971/step Wall: 24982.6, 0.00965971/step, 23.4396 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41264500 1939.8638 10501.1732 6911.3543 76.6134 -81589.7631 701.9777 0.0000 0.0000 24707.0988 -36751.6820 313.9810 -61458.7808 -36574.2338 311.9124 114.1741 133.6853 349759.9618 -0.6035 -0.3756 LDB: ============= START OF LOAD BALANCING ============== 24988.6 LDB: ============== END OF LOAD BALANCING =============== 24988.6 LDB: =============== DONE WITH MIGRATION ================ 24988.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24989 LDB: Largest compute 2577 load 0.042661 is 13.0% of average load 0.328436 LDB: Average compute 0.012390 is 3.8% of average load 0.328436 LDB: TIME 24989 LOAD: AVG 0.328436 MAX 0.352455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 24989 LOAD: AVG 0.328436 MAX 0.352455 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 24989 LOAD: AVG 0.328436 MAX 0.347919 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 24989 LDB: =============== DONE WITH MIGRATION ================ 24989 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41265000 WRITING COORDINATES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41265000 -141.623 -254.081 150.853 -254.081 -532.892 371.867 150.853 371.867 24.1696 GPRESSURE: 41265000 -279.319 -66.949 41.8054 -284.619 -392.263 440.507 45.107 428.08 83.6157 PRESSAVG: 41265000 -47.133 -51.8141 42.1212 -51.8141 -12.7497 -19.7064 42.1212 -19.7064 -25.3659 GPRESSAVG: 41265000 -47.5886 -51.1787 42.6818 -52.1115 -11.9314 -21.2357 42.3793 -18.3392 -24.5636 TIMING: 41265000 CPU: 24987.4, 0.00972553/step Wall: 24987.4, 0.00972553/step, 23.5979 hours remaining, 3914.648438 MB of memory 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 1886.1758 10429.7766 6950.8699 78.6034 -81362.9345 656.2048 0.0000 0.0000 24357.2768 -37004.0273 309.5354 -61361.3041 -36828.8426 311.6269 -216.7818 -195.9890 352281.2470 -28.4162 -28.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41265000 PRESSURE: 41265500 -104.735 -310.308 12.103 -310.308 33.596 -100.6 12.103 -100.6 -240.153 GPRESSURE: 41265500 -10.827 -51.0958 105.729 -430.62 -44.2265 66.4612 80.1134 -147.218 -245.002 PRESSAVG: 41265500 -5.14432 -15.3643 24.1067 -15.3643 62.0717 -36.8478 24.1067 -36.8478 22.2167 GPRESSAVG: 41265500 -5.09703 -16.1937 25.3169 -15.9212 62.972 -36.1509 24.3092 -35.3986 21.8719 TIMING: 41265500 CPU: 24992.2, 0.00964133/step Wall: 24992.2, 0.00964133/step, 23.3923 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41265500 1886.1350 10350.2141 6936.8889 90.2448 -81687.5304 770.9445 0.0000 0.0000 24309.8233 -37343.2798 308.9324 -61653.1032 -37156.7942 309.4588 -103.7638 -100.0184 350380.3187 26.3814 26.5823 PRESSURE: 41266000 -20.9706 -7.69227 -225.953 -7.69227 127.931 248.986 -225.953 248.986 -201.902 GPRESSURE: 41266000 -70.7353 -160.388 -183.208 -131.807 203.394 290.711 -93.3807 88.1997 -158.137 PRESSAVG: 41266000 -12.9491 -49.872 31.8597 -49.872 7.11081 -2.90041 31.8597 -2.90041 11.631 GPRESSAVG: 41266000 -12.6856 -50.2102 31.9696 -49.9488 6.93819 -2.26824 31.6504 -4.5365 12.9942 TIMING: 41266000 CPU: 24997.1, 0.00965855/step Wall: 24997.1, 0.00965855/step, 23.4327 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41266000 1871.2621 10344.6097 6898.8222 86.8845 -81585.8432 665.0482 0.0000 0.0000 24632.3215 -37086.8948 313.0307 -61719.2163 -36908.0576 309.3769 -31.6471 -8.4927 350095.1506 1.9309 2.4156 PRESSURE: 41266500 278.76 17.9045 -88.4031 17.9045 167.669 169.066 -88.4031 169.066 188.8 GPRESSURE: 41266500 191.41 247.511 -148.548 -7.20382 239 117.812 -104.872 49.7336 279.549 PRESSAVG: 41266500 17.7987 -57.0115 88.7619 -57.0115 -19.584 -38.2765 88.7619 -38.2765 30.3203 GPRESSAVG: 41266500 17.9875 -56.323 89.4349 -55.7646 -19.911 -38.0248 88.6063 -37.2676 31.5214 TIMING: 41266500 CPU: 25001.9, 0.00961714/step Wall: 25001.9, 0.00961714/step, 23.3309 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41266500 1883.5597 10448.4114 6926.7151 79.3304 -81677.7908 905.1347 0.0000 0.0000 24308.5636 -37126.0757 308.9164 -61434.6393 -36956.2243 309.5191 211.7427 236.6528 351863.4193 9.5117 9.8660 LDB: ============= START OF LOAD BALANCING ============== 25004.1 LDB: ============== END OF LOAD BALANCING =============== 25004.1 LDB: =============== DONE WITH MIGRATION ================ 25004.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25004.5 LDB: Largest compute 2915 load 0.045357 is 13.8% of average load 0.328779 LDB: Average compute 0.012402 is 3.8% of average load 0.328779 LDB: TIME 25004.5 LOAD: AVG 0.328779 MAX 0.351578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25004.5 LOAD: AVG 0.328779 MAX 0.351578 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25004.5 LOAD: AVG 0.328779 MAX 0.347789 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25004.5 LDB: =============== DONE WITH MIGRATION ================ 25004.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41267000 174.595 -77.6342 -208.416 -77.6342 -120.527 89.343 -208.416 89.343 290.495 GPRESSURE: 41267000 104.098 45.645 -120.341 -292.054 -56.6409 -37.9397 -223.421 3.69123 283.774 PRESSAVG: 41267000 15.5846 -45.0068 -44.9684 -45.0068 7.6415 1.51511 -44.9684 1.51511 -11.9726 GPRESSAVG: 41267000 15.465 -46.1142 -43.8996 -44.7675 8.45344 2.76327 -46.4668 1.09032 -12.2687 TIMING: 41267000 CPU: 25006.7, 0.00968436/step Wall: 25006.7, 0.00968436/step, 23.4926 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41267000 1904.3653 10494.0092 6850.7086 90.3126 -81552.6173 795.7064 0.0000 0.0000 24325.2447 -37092.2704 309.1284 -61417.5151 -36910.8798 310.4349 114.8546 110.4103 351080.8332 3.7512 3.8832 PRESSURE: 41267500 -265.868 -45.9346 -194.708 -45.9346 -688.706 -75.8456 -194.708 -75.8456 201.98 GPRESSURE: 41267500 -261.877 47.8925 -149.23 20.5595 -547.59 -216.315 -92.1371 -38.5359 106.486 PRESSAVG: 41267500 56.2596 68.9847 -36.9831 68.9847 -25.3738 -13.9116 -36.9831 -13.9116 20.0996 GPRESSAVG: 41267500 55.1192 67.6414 -36.3286 71.082 -24.6697 -13.2204 -38.3104 -13.0009 20.4283 TIMING: 41267500 CPU: 25011.6, 0.00968988/step Wall: 25011.6, 0.00968988/step, 23.5047 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41267500 1929.6994 10443.8848 6875.9936 89.9953 -81693.4077 635.2979 0.0000 0.0000 24417.3650 -37301.1717 310.2991 -61718.5367 -37130.8407 309.6713 -250.8645 -234.3270 348691.5539 16.9951 16.9592 PRESSURE: 41268000 -102.778 242.164 126.76 242.164 204.545 206.423 126.76 206.423 -397.569 GPRESSURE: 41268000 -5.00551 275.179 148.485 330.798 166.669 174.586 159.748 159.922 -349.099 PRESSAVG: 41268000 -60.4196 -12.8604 -19.4312 -12.8604 63.8207 39.3579 -19.4312 39.3579 -17.2531 GPRESSAVG: 41268000 -58.3676 -14.1096 -20.3016 -9.2599 63.5714 38.2626 -17.5228 40.7397 -16.0026 TIMING: 41268000 CPU: 25016.4, 0.00958954/step Wall: 25016.4, 0.00958954/step, 23.26 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41268000 1889.3252 10425.5176 6898.9157 87.6793 -81885.9961 840.6529 0.0000 0.0000 24221.5925 -37522.3129 307.8111 -61743.9054 -37337.1446 308.0706 -98.6008 -62.4785 350106.8876 -4.6174 -3.5996 LDB: ============= START OF LOAD BALANCING ============== 25019.5 LDB: ============== END OF LOAD BALANCING =============== 25019.5 LDB: =============== DONE WITH MIGRATION ================ 25019.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25019.9 LDB: Largest compute 78 load 0.043103 is 13.0% of average load 0.330529 LDB: Average compute 0.012446 is 3.8% of average load 0.330529 LDB: TIME 25019.9 LOAD: AVG 0.330529 MAX 0.352788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25019.9 LOAD: AVG 0.330529 MAX 0.352788 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25019.9 LOAD: AVG 0.330529 MAX 0.349456 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25019.9 LDB: =============== DONE WITH MIGRATION ================ 25019.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41268500 -199.796 -62.1208 125.699 -62.1208 -13.0131 254.27 125.699 254.27 -311.307 GPRESSURE: 41268500 -175.079 -111.753 224.124 -23.482 6.21932 261.684 211.99 184.049 -324.904 PRESSAVG: 41268500 1.42532 25.9959 -32.9872 25.9959 57.5893 -37.6451 -32.9872 -37.6451 -11.5818 GPRESSAVG: 41268500 0.24251 25.9044 -35.2278 23.2219 57.5099 -39.3045 -33.4932 -38.8947 -11.8499 TIMING: 41268500 CPU: 25021.2, 0.00970393/step Wall: 25021.2, 0.00970393/step, 23.5361 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41268500 1924.8455 10482.7048 6839.5153 97.5131 -81337.2061 305.8410 0.0000 0.0000 24213.2799 -37473.5065 307.7055 -61686.7864 -37300.0681 307.8225 -174.7055 -164.5880 350581.9783 15.8110 15.3008 PRESSURE: 41269000 135.284 -284.951 -107.481 -284.951 487.661 65.425 -107.481 65.425 165.543 GPRESSURE: 41269000 246.723 -324.51 -20.6925 -42.9505 364.534 71.7529 -169.063 7.20597 257.024 PRESSAVG: 41269000 -27.3704 10.9049 -14.4108 10.9049 24.6767 -49.0155 -14.4108 -49.0155 7.52384 GPRESSAVG: 41269000 -25.6756 10.9531 -14.515 10.6669 24.1813 -48.2906 -16.7117 -48.6751 7.53518 TIMING: 41269000 CPU: 25026.1, 0.00967737/step Wall: 25026.1, 0.00967737/step, 23.4703 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41269000 1860.2454 10251.9888 6897.1017 94.7596 -81602.6057 696.6893 0.0000 0.0000 24315.8471 -37485.9736 309.0089 -61801.8208 -37306.2994 308.1233 262.8291 289.4270 349254.5595 1.6101 2.0136 PRESSURE: 41269500 475.36 -96.8208 -165.363 -96.8208 -92.0195 40.7774 -165.363 40.7774 -299.95 GPRESSURE: 41269500 504.717 107.043 -231.573 -243.279 -81.5042 45.2108 -99.4833 162.849 -293.106 PRESSAVG: 41269500 10.7886 -9.08611 -18.0869 -9.08611 15.734 46.1687 -18.0869 46.1687 13.0731 GPRESSAVG: 41269500 10.2177 -6.48177 -18.2183 -9.44863 13.6606 45.507 -16.9727 49.1559 13.8329 TIMING: 41269500 CPU: 25030.9, 0.00962409/step Wall: 25030.9, 0.00962409/step, 23.3397 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41269500 1905.8611 10389.5760 6851.1605 93.1979 -81606.6424 577.0860 0.0000 0.0000 24634.4098 -37155.3511 313.0573 -61789.7609 -36979.7394 309.0953 27.7968 43.3692 348626.7269 13.1986 12.5704 LDB: ============= START OF LOAD BALANCING ============== 25035 LDB: ============== END OF LOAD BALANCING =============== 25035 LDB: =============== DONE WITH MIGRATION ================ 25035 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25035.4 LDB: Largest compute 2562 load 0.042127 is 12.8% of average load 0.328652 LDB: Average compute 0.012469 is 3.8% of average load 0.328652 LDB: TIME 25035.4 LOAD: AVG 0.328652 MAX 0.3569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25035.4 LOAD: AVG 0.328652 MAX 0.3569 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25035.4 LOAD: AVG 0.328652 MAX 0.347425 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25035.4 LDB: =============== DONE WITH MIGRATION ================ 25035.4 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 -172.16 213.639 -331.717 213.639 214.257 -136.353 -331.717 -136.353 -210.066 GPRESSURE: 41270000 -157.214 251.694 -342.635 149.79 284.184 -85.8444 -218.767 -148.022 -321.946 PRESSAVG: 41270000 27.7493 -32.6308 -26.6541 -32.6308 5.50988 41.7852 -26.6541 41.7852 23.7144 GPRESSAVG: 41270000 28.1902 -33.7647 -26.2078 -34.5192 5.51654 42.8336 -25.5527 37.8982 24.0193 TIMING: 41270000 CPU: 25035.7, 0.00971897/step Wall: 25035.7, 0.00971896/step, 23.5685 hours remaining, 3914.648438 MB of memory 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 1963.7720 10420.9840 6913.6870 95.4624 -81470.0217 418.7602 0.0000 0.0000 24474.4904 -37182.8657 311.0250 -61657.3561 -36999.8692 310.2223 -55.9896 -64.9921 348650.0692 18.9912 19.2420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41270000 PRESSURE: 41270500 -189.165 -127.047 257.713 -127.047 -114.973 -261.106 257.713 -261.106 -118.244 GPRESSURE: 41270500 -215.136 -138.744 247.358 187.669 12.4132 -323.36 113.424 -233.343 -147.055 PRESSAVG: 41270500 -63.4945 42.3455 -7.97579 42.3455 83.2913 -1.87849 -7.97579 -1.87849 1.10642 GPRESSAVG: 41270500 -61.663 42.694 -6.59678 43.5873 83.6793 -2.59596 -7.40196 -0.545922 1.46618 TIMING: 41270500 CPU: 25040.6, 0.00966488/step Wall: 25040.6, 0.00966488/step, 23.436 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41270500 1878.6433 10361.4266 6897.5948 102.2484 -81511.6641 689.7499 0.0000 0.0000 24296.7468 -37285.2544 308.7662 -61582.0012 -37113.3758 309.1825 -140.7938 -116.5926 350968.5780 6.9677 7.8275 PRESSURE: 41271000 -556.323 394.068 79.9093 394.068 -577.783 178.2 79.9093 178.2 -312.34 GPRESSURE: 41271000 -449.179 237.227 161.496 470.025 -449.336 178.449 223.838 397.829 -431.976 PRESSAVG: 41271000 14.0683 27.2851 39.4987 27.2851 -20.3147 -10.198 39.4987 -10.198 -4.4584 GPRESSAVG: 41271000 15.2144 27.2918 36.9215 28.7335 -19.7876 -12.0078 38.0978 -8.08594 -4.94577 TIMING: 41271000 CPU: 25045.4, 0.00968787/step Wall: 25045.4, 0.00968787/step, 23.4904 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41271000 1850.5563 10338.3280 6882.5714 79.2593 -81374.7234 500.4310 0.0000 0.0000 24292.1543 -37431.4230 308.7079 -61723.5773 -37251.1454 308.5471 -482.1486 -443.4970 350544.3364 -3.5683 -3.1730 LDB: ============= START OF LOAD BALANCING ============== 25050.5 LDB: ============== END OF LOAD BALANCING =============== 25050.5 LDB: =============== DONE WITH MIGRATION ================ 25050.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25050.9 LDB: Largest compute 2522 load 0.041905 is 12.7% of average load 0.329240 LDB: Average compute 0.012436 is 3.8% of average load 0.329240 LDB: TIME 25050.9 LOAD: AVG 0.32924 MAX 0.353042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25050.9 LOAD: AVG 0.32924 MAX 0.353042 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25050.9 LOAD: AVG 0.32924 MAX 0.348766 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25050.9 LDB: =============== DONE WITH MIGRATION ================ 25050.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41271500 -259.208 -212.297 -7.0992 -212.297 -106.975 93.2742 -7.0992 93.2742 545.27 GPRESSURE: 41271500 -152.693 -7.27023 -157.195 -187.524 -158.116 114.382 156.784 59.0482 526.907 PRESSAVG: 41271500 3.90491 42.3515 49.6411 42.3515 23.9804 18.3743 49.6411 18.3743 -25.2428 GPRESSAVG: 41271500 3.9658 41.9777 50.8168 43.1842 21.5922 19.6808 47.7384 16.7144 -24.8991 TIMING: 41271500 CPU: 25050.2, 0.00966356/step Wall: 25050.2, 0.00966356/step, 23.4301 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41271500 1904.3332 10388.3406 6876.4352 76.1999 -81630.6452 712.1936 0.0000 0.0000 24240.2745 -37432.8682 308.0486 -61673.1427 -37249.0634 308.1791 59.6958 72.0331 349926.9999 0.8808 0.2196 PRESSURE: 41272000 109.928 31.8189 -251.54 31.8189 554.642 -205.655 -251.54 -205.655 -240.452 GPRESSURE: 41272000 95.4513 -42.8025 -246.534 -157.26 642.045 -284.705 -136.207 -1.52753 -250.21 PRESSAVG: 41272000 -28.6702 -19.1989 -3.1107 -19.1989 24.5128 -22.2237 -3.1107 -22.2237 8.96967 GPRESSAVG: 41272000 -28.8432 -19.4519 -3.89315 -20.2283 23.8141 -23.2947 -2.86205 -19.9734 8.24183 TIMING: 41272000 CPU: 25055.1, 0.00965716/step Wall: 25055.1, 0.00965716/step, 23.4132 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41272000 1834.4295 10379.1251 6899.7289 68.8374 -81367.9380 641.3083 0.0000 0.0000 24344.1988 -37200.3100 309.3692 -61544.5088 -37017.8635 308.6402 141.3729 162.4287 350452.0296 1.6041 1.0709 PRESSURE: 41272500 336.646 267.033 167.91 267.033 316.09 288.372 167.91 288.372 368.067 GPRESSURE: 41272500 371.538 168.743 282.025 410.756 324.883 92.9155 364.906 328.276 354.385 PRESSAVG: 41272500 -19.5601 9.94977 43.3545 9.94977 24.9004 29.8484 43.3545 29.8484 -1.6783 GPRESSAVG: 41272500 -19.4744 10.8551 44.7503 10.2078 25.46 30.8826 43.7355 31.215 -1.32067 TIMING: 41272500 CPU: 25059.9, 0.00958374/step Wall: 25059.9, 0.00958374/step, 23.2339 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41272500 1890.7329 10506.8058 6909.5143 96.3476 -81525.0599 827.9920 0.0000 0.0000 24231.3924 -37062.2749 307.9357 -61293.6673 -36884.0794 309.8903 340.2675 350.2690 350092.6574 1.2207 1.5550 LDB: ============= START OF LOAD BALANCING ============== 25065.9 LDB: ============== END OF LOAD BALANCING =============== 25065.9 LDB: =============== DONE WITH MIGRATION ================ 25065.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25066.3 LDB: Largest compute 2653 load 0.046817 is 14.2% of average load 0.329716 LDB: Average compute 0.012411 is 3.8% of average load 0.329716 LDB: TIME 25066.3 LOAD: AVG 0.329716 MAX 0.35195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25066.3 LOAD: AVG 0.329716 MAX 0.35195 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25066.3 LOAD: AVG 0.329716 MAX 0.348981 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25066.3 LDB: =============== DONE WITH MIGRATION ================ 25066.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41273000 -76.2665 -345.806 -17.5997 -345.806 -106.236 21.4331 -17.5997 21.4331 -276.298 GPRESSURE: 41273000 -35.0583 -370.428 83.4918 -61.0882 31.9067 -30.9656 56.8828 22.8893 -388.281 PRESSAVG: 41273000 -30.3348 45.8014 -21.08 45.8014 -27.1413 68.7294 -21.08 68.7294 4.19611 GPRESSAVG: 41273000 -30.984 44.1496 -21.8444 45.4694 -29.1707 67.8343 -21.0719 67.7049 4.71098 TIMING: 41273000 CPU: 25064.7, 0.00964886/step Wall: 25064.7, 0.00964886/step, 23.3904 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41273000 1851.2309 10594.8134 6929.1593 93.5590 -81702.1077 764.4837 0.0000 0.0000 24393.0669 -37075.7945 309.9903 -61468.8614 -36897.5909 309.3073 -152.9332 -130.4777 351264.7285 -17.7600 -18.4812 PRESSURE: 41273500 8.8744 146.72 -0.973217 146.72 5.07442 -128.646 -0.973217 -128.646 -74.9952 GPRESSURE: 41273500 109.331 66.8114 -51.76 141.051 7.24519 -220.354 124.885 -64.2777 -145.495 PRESSAVG: 41273500 2.90407 44.2849 -35.0569 44.2849 -9.06935 11.0662 -35.0569 11.0662 8.57644 GPRESSAVG: 41273500 3.57413 41.5848 -35.6051 44.1423 -9.62489 9.96915 -34.4159 12.3639 8.68987 TIMING: 41273500 CPU: 25069.5, 0.00963253/step Wall: 25069.5, 0.00963253/step, 23.3495 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41273500 1881.5889 10404.3662 6880.5930 98.3988 -81623.3804 648.7969 0.0000 0.0000 24338.1801 -37371.4566 309.2928 -61709.6367 -37193.6834 309.4999 -20.3488 -9.6395 352030.4120 0.8037 0.8797 PRESSURE: 41274000 -125.667 269.049 143.482 269.049 -508.489 222.997 143.482 222.997 -405.873 GPRESSURE: 41274000 -304.025 243.75 49.5112 136.059 -343.768 111.813 255.026 197.278 -350.655 PRESSAVG: 41274000 19.6138 -11.5715 2.31143 -11.5715 44.1124 25.5916 2.31143 25.5916 27.012 GPRESSAVG: 41274000 20.7531 -10.1669 2.7165 -8.18871 43.899 26.5059 2.8049 23.3311 27.707 TIMING: 41274000 CPU: 25074.3, 0.00956095/step Wall: 25074.3, 0.00956095/step, 23.1747 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41274000 1903.1725 10574.6786 6860.2410 87.7238 -81678.8001 582.1645 0.0000 0.0000 24488.8455 -37181.9742 311.2074 -61670.8197 -37001.3737 308.6795 -346.6763 -332.8159 352291.1033 30.2461 30.7864 PRESSURE: 41274500 268.628 161.587 -189.33 161.587 -138.82 -129.959 -189.33 -129.959 -134.273 GPRESSURE: 41274500 249.156 31.9203 -193.469 85.873 -6.0672 -149.727 -73.9213 -78.1449 -119.07 PRESSAVG: 41274500 29.7875 49.0794 19.1739 49.0794 3.15552 30.7499 19.1739 30.7499 10.6291 GPRESSAVG: 41274500 28.4633 47.6141 19.646 47.8315 3.16612 31.4242 19.1513 30.5727 10.2948 TIMING: 41274500 CPU: 25079.1, 0.00966031/step Wall: 25079.1, 0.00966031/step, 23.4142 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41274500 1901.3425 10370.4406 6917.1598 86.7392 -81517.7236 707.5809 0.0000 0.0000 24302.3944 -37232.0661 308.8380 -61534.4605 -37057.4631 309.9323 -1.4882 41.3394 350028.9409 14.5241 13.9747 LDB: ============= START OF LOAD BALANCING ============== 25081.3 LDB: ============== END OF LOAD BALANCING =============== 25081.3 LDB: =============== DONE WITH MIGRATION ================ 25081.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25081.7 LDB: Largest compute 119 load 0.042611 is 12.9% of average load 0.331540 LDB: Average compute 0.012451 is 3.8% of average load 0.331540 LDB: TIME 25081.7 LOAD: AVG 0.33154 MAX 0.352733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25081.7 LOAD: AVG 0.33154 MAX 0.352733 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25081.7 LOAD: AVG 0.33154 MAX 0.350974 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25081.7 LDB: =============== DONE WITH MIGRATION ================ 25081.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41275000 62.4399 46.5298 -246.317 46.5298 53.4289 207.647 -246.317 207.647 -142.082 GPRESSURE: 41275000 -18.4238 38.2545 -262.018 90.7037 100.978 132.25 -272.603 278.455 -139.838 PRESSAVG: 41275000 13.0207 -54.0054 -16.2537 -54.0054 34.3809 17.0764 -16.2537 17.0764 4.12012 GPRESSAVG: 41275000 12.8548 -51.5587 -15.9329 -53.8504 35.7479 16.6 -14.5916 16.3769 3.15028 TIMING: 41275000 CPU: 25084, 0.00972938/step Wall: 25084, 0.00972939/step, 23.5802 hours remaining, 3914.648438 MB of memory 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 1827.6394 10407.4170 6902.7060 97.4170 -81356.6745 660.1987 0.0000 0.0000 24229.7500 -37231.5464 307.9148 -61461.2964 -37045.8795 309.2431 -8.7378 -19.0947 351152.3798 17.1739 17.2510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41275000 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: 41275500 -99.0308 344.863 -649.185 344.863 -115.588 162.444 -649.185 162.444 -17.3785 GPRESSURE: 41275500 2.71383 399.485 -468.738 336.918 -50.3841 128.98 -865.079 114.658 -95.9569 PRESSAVG: 41275500 -24.2084 -32.6451 37.0904 -32.6451 45.3585 -7.77338 37.0904 -7.77338 12.1037 GPRESSAVG: 41275500 -22.8159 -31.9798 36.9537 -34.9936 43.1171 -7.73395 38.2013 -8.23847 11.7996 TIMING: 41275500 CPU: 25088.8, 0.00963807/step Wall: 25088.8, 0.00963807/step, 23.3576 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41275500 1902.5942 10463.0031 6913.8029 99.9125 -81616.1528 757.7729 0.0000 0.0000 24362.9525 -37116.1147 309.6076 -61479.0671 -36938.8021 309.8958 -77.3324 -47.8757 349936.6064 11.0846 10.7003 PRESSURE: 41276000 354.005 -81.1075 20.4318 -81.1075 364.711 16.5013 20.4318 16.5013 347.611 GPRESSURE: 41276000 238.392 -163.396 -118.056 -319.048 483.814 -25.2265 287.116 87.2526 286.8 PRESSAVG: 41276000 -20.7909 -5.14377 -17.3626 -5.14377 19.9659 -3.98168 -17.3626 -3.98168 8.01512 GPRESSAVG: 41276000 -21.467 -6.00667 -18.3177 -3.56661 19.6604 -3.53382 -17.6189 -3.51625 8.16548 TIMING: 41276000 CPU: 25093.6, 0.00960671/step Wall: 25093.6, 0.00960671/step, 23.2803 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41276000 1873.7580 10345.2036 6951.3259 89.5040 -81732.9129 665.8351 0.0000 0.0000 24325.4197 -37481.8667 309.1306 -61807.2863 -37295.2879 308.9369 355.4426 336.3356 349099.2933 2.3967 2.1196 LDB: ============= START OF LOAD BALANCING ============== 25096.7 LDB: ============== END OF LOAD BALANCING =============== 25096.7 LDB: =============== DONE WITH MIGRATION ================ 25096.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25097.1 LDB: Largest compute 119 load 0.043645 is 13.2% of average load 0.330677 LDB: Average compute 0.012499 is 3.8% of average load 0.330677 LDB: TIME 25097.1 LOAD: AVG 0.330677 MAX 0.36578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25097.1 LOAD: AVG 0.330677 MAX 0.36578 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25097.1 LOAD: AVG 0.330677 MAX 0.348037 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25097.1 LDB: =============== DONE WITH MIGRATION ================ 25097.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41276500 -245.301 31.3927 -223.885 31.3927 111.294 87.1623 -223.885 87.1623 -102.631 GPRESSURE: 41276500 -165.334 49.3527 -261.429 -47.6922 107.023 -69.8767 -219.23 128.92 -26.6487 PRESSAVG: 41276500 -30.682 2.02398 -51.2468 2.02398 44.057 -38.839 -51.2468 -38.839 9.87493 GPRESSAVG: 41276500 -31.9206 1.03479 -50.8054 0.475963 44.7989 -40.1083 -51.2382 -39.138 9.62968 TIMING: 41276500 CPU: 25098.4, 0.00965618/step Wall: 25098.4, 0.00965618/step, 23.3988 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41276500 1917.8478 10439.5653 6918.8475 102.1729 -81406.1297 622.4403 0.0000 0.0000 24308.0170 -37097.2389 308.9094 -61405.2559 -36921.8495 309.7372 -78.8793 -28.3199 349843.2498 7.7500 7.5027 PRESSURE: 41277000 -11.4862 -182.905 -209.018 -182.905 -72.0417 -177.647 -209.018 -177.647 -228.028 GPRESSURE: 41277000 34.4071 -58.3085 -72.2683 -78.8195 -88.1928 -197.695 -278.07 -296.672 -197.054 PRESSAVG: 41277000 21.8387 22.2388 -17.1118 22.2388 -12.5809 -88.2901 -17.1118 -88.2901 27.918 GPRESSAVG: 41277000 21.9612 22.267 -15.073 22.3487 -11.7218 -87.4841 -16.1766 -87.3245 27.8169 TIMING: 41277000 CPU: 25103.3, 0.00972161/step Wall: 25103.3, 0.00972161/step, 23.556 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41277000 1923.5721 10435.9933 6926.0925 109.5588 -81562.0881 588.6231 0.0000 0.0000 24406.5534 -37171.6949 310.1617 -61578.2483 -36991.3339 310.2289 -103.8520 -83.6134 347990.3494 12.3919 12.6854 PRESSURE: 41277500 438.466 -123.872 201.872 -123.872 66.971 -193.411 201.872 -193.411 -225.183 GPRESSURE: 41277500 396.476 -151.744 126.669 -171.566 157.433 -300.072 357.171 -198.593 -205.189 PRESSAVG: 41277500 -41.4682 7.78977 -21.8796 7.78977 44.6306 -76.3062 -21.8796 -76.3062 -31.5992 GPRESSAVG: 41277500 -41.9928 7.23158 -23.0968 8.18036 43.2002 -74.3559 -24.5029 -75.6087 -28.9414 TIMING: 41277500 CPU: 25108.1, 0.0095896/step Wall: 25108.1, 0.0095896/step, 23.2348 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41277500 1925.4225 10592.7768 6899.0124 86.9560 -81744.2884 686.7636 0.0000 0.0000 24448.2369 -37105.1203 310.6914 -61553.3572 -36932.5970 311.0311 93.4180 116.2400 348109.5219 -9.4790 -9.2447 LDB: ============= START OF LOAD BALANCING ============== 25112.2 LDB: ============== END OF LOAD BALANCING =============== 25112.2 LDB: =============== DONE WITH MIGRATION ================ 25112.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25112.6 LDB: Largest compute 2465 load 0.049487 is 15.0% of average load 0.330978 LDB: Average compute 0.012451 is 3.8% of average load 0.330978 LDB: TIME 25112.6 LOAD: AVG 0.330978 MAX 0.357425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25112.6 LOAD: AVG 0.330978 MAX 0.357425 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25112.6 LOAD: AVG 0.330978 MAX 0.350549 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25112.6 LDB: =============== DONE WITH MIGRATION ================ 25112.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41278000 -3.42909 -6.06927 -63.8107 -6.06927 -214.12 242.222 -63.8107 242.222 -255.508 GPRESSURE: 41278000 -125.93 62.8787 -122.743 21.0964 -46.8481 117.113 -105.046 317.505 -213.638 PRESSAVG: 41278000 -81.5728 -8.60511 -31.967 -8.60511 106.262 -54.2218 -31.967 -54.2218 -15.3563 GPRESSAVG: 41278000 -82.9468 -8.44141 -31.2043 -9.89618 106.8 -54.1458 -31.4295 -54.0764 -14.131 TIMING: 41278000 CPU: 25112.9, 0.00962002/step Wall: 25112.9, 0.00962002/step, 23.3072 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41278000 1887.7273 10462.4262 6884.6727 86.7682 -81363.8192 359.7932 0.0000 0.0000 24529.3790 -37153.0526 311.7225 -61682.4316 -36964.4287 310.8876 -157.6858 -128.8053 350037.0025 3.1108 3.2407 PRESSURE: 41278500 218.505 -121.387 -379.691 -121.387 456.53 -65.397 -379.691 -65.397 -60.5793 GPRESSURE: 41278500 122.502 -197.133 -438.146 -153.944 505.914 -129.615 -350.524 217.911 121.61 PRESSAVG: 41278500 38.1669 -51.1615 -32.2018 -51.1615 4.96733 -106.733 -32.2018 -106.733 0.301989 GPRESSAVG: 41278500 38.7094 -53.0226 -32.1351 -51.6034 5.94225 -107.178 -34.676 -106.721 0.00089101 TIMING: 41278500 CPU: 25117.7, 0.00970309/step Wall: 25117.7, 0.00970309/step, 23.5071 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41278500 1852.3821 10473.5977 6905.2461 85.9346 -81441.2706 543.8730 0.0000 0.0000 24729.7582 -36850.4788 314.2690 -61580.2370 -36669.0391 310.1326 204.8186 250.0089 349455.4014 14.4788 14.8842 PRESSURE: 41279000 -233.295 140.045 -265.576 140.045 -212.921 -395.624 -265.576 -395.624 -235.347 GPRESSURE: 41279000 -176.585 75.6303 -344.247 230.103 -119.376 -192.597 -288.66 -386.475 -328.436 PRESSAVG: 41279000 -38.6686 -18.6705 -13.4895 -18.6705 14.6005 0.108384 -13.4895 0.108384 6.03548 GPRESSAVG: 41279000 -38.7519 -18.2769 -14.3419 -19.9401 14.318 1.67115 -12.3631 0.298535 4.77058 TIMING: 41279000 CPU: 25122.6, 0.00968181/step Wall: 25122.6, 0.00968181/step, 23.4542 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41279000 1912.8551 10534.5264 6921.5829 80.2572 -81248.1805 614.2084 0.0000 0.0000 24409.0697 -36775.6808 310.1936 -61184.7505 -36603.1112 311.4029 -227.1877 -208.1323 351553.9464 -6.0109 -6.5544 LDB: ============= START OF LOAD BALANCING ============== 25127.6 LDB: ============== END OF LOAD BALANCING =============== 25127.6 LDB: =============== DONE WITH MIGRATION ================ 25127.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25128 LDB: Largest compute 2465 load 0.046441 is 14.0% of average load 0.331180 LDB: Average compute 0.012473 is 3.8% of average load 0.331180 LDB: TIME 25128 LOAD: AVG 0.33118 MAX 0.355756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25128 LOAD: AVG 0.33118 MAX 0.355756 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25128 LOAD: AVG 0.33118 MAX 0.350657 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25128.1 LDB: =============== DONE WITH MIGRATION ================ 25128.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41279500 -380.322 141.049 8.52743 141.049 193.918 -169.818 8.52743 -169.818 -293.45 GPRESSURE: 41279500 -297.501 1.69989 -69.0995 -95.1273 40.0958 -212.609 -14.5158 -232.805 -234.727 PRESSAVG: 41279500 12.7551 -2.8516 -30.9767 -2.8516 -18.571 -26.3728 -30.9767 -26.3728 8.79038 GPRESSAVG: 41279500 11.9372 -3.04563 -29.9938 -3.27802 -20.6686 -24.2281 -32.6593 -26.2526 8.34309 TIMING: 41279500 CPU: 25127.4, 0.00969908/step Wall: 25127.4, 0.00969908/step, 23.4947 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41279500 1936.4263 10549.3448 6856.4850 93.3251 -81340.4574 596.6495 0.0000 0.0000 24606.0747 -36702.1520 312.6972 -61308.2267 -36519.8070 312.3989 -159.9514 -164.0443 349362.5070 0.9915 -0.1294 PRESSURE: 41280000 516.976 48.207 213.683 48.207 139.079 208.859 213.683 208.859 366.687 GPRESSURE: 41280000 559.672 31.4958 175.766 66.691 312.931 153.646 242.496 252.761 230.164 PRESSAVG: 41280000 -20.3429 30.9996 -3.52381 30.9996 35.157 -44.819 -3.52381 -44.819 11.4493 GPRESSAVG: 41280000 -19.7736 31.3243 -4.31725 30.0351 35.5562 -45.6756 -0.640418 -46.9754 13.0053 TIMING: 41280000 CPU: 25132.3, 0.00971318/step Wall: 25132.3, 0.00971318/step, 23.5275 hours remaining, 3914.648438 MB of memory 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 1916.5797 10498.5276 6924.8707 91.7501 -81408.7884 786.6684 0.0000 0.0000 24502.7616 -36687.6303 311.3843 -61190.3918 -36513.1941 313.0098 340.9138 367.5887 349256.4051 8.7545 9.5959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41280000 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: 41280500 743.607 213.355 -283.648 213.355 487.071 -160.118 -283.648 -160.118 356.554 GPRESSURE: 41280500 733.745 -119.063 -326.537 55.7623 519.614 -243.422 -155.514 -97.8247 367.093 PRESSAVG: 41280500 -0.899154 -18.3766 -36.678 -18.3766 23.7845 -23.59 -36.678 -23.59 7.84572 GPRESSAVG: 41280500 0.153332 -20.3561 -37.2584 -19.3643 25.7668 -25.0261 -36.9473 -20.9658 6.46669 TIMING: 41280500 CPU: 25137.1, 0.00971555/step Wall: 25137.1, 0.00971555/step, 23.5319 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41280500 1871.5611 10482.2300 6883.7333 98.4489 -81727.8367 787.1834 0.0000 0.0000 24448.2598 -37156.4202 310.6917 -61604.6799 -36976.6193 310.9078 529.0772 540.1508 348472.2844 10.2437 10.7956 LDB: ============= START OF LOAD BALANCING ============== 25143.2 LDB: ============== END OF LOAD BALANCING =============== 25143.2 LDB: =============== DONE WITH MIGRATION ================ 25143.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25143.6 LDB: Largest compute 2465 load 0.044328 is 13.4% of average load 0.330964 LDB: Average compute 0.012505 is 3.8% of average load 0.330964 LDB: TIME 25143.6 LOAD: AVG 0.330964 MAX 0.355474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25143.6 LOAD: AVG 0.330964 MAX 0.355474 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25143.6 LOAD: AVG 0.330964 MAX 0.349572 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25143.6 LDB: =============== DONE WITH MIGRATION ================ 25143.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41281000 256.043 99.781 -93.9967 99.781 6.7692 10.911 -93.9967 10.911 -38.4872 GPRESSURE: 41281000 180.046 9.76946 -209.311 100.631 209.325 127.259 4.35003 78.0652 -97.0104 PRESSAVG: 41281000 -11.2386 -31.7165 -18.4913 -31.7165 -20.205 -23.1392 -18.4913 -23.1392 32.7814 GPRESSAVG: 41281000 -12.3704 -31.2777 -18.6837 -31.9689 -21.2497 -21.9814 -21.0347 -26.4511 33.387 TIMING: 41281000 CPU: 25142, 0.00963485/step Wall: 25142, 0.00963485/step, 23.3351 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41281000 1868.2839 10488.9551 6916.1611 87.3057 -81533.3469 507.3839 0.0000 0.0000 24460.5442 -37204.7130 310.8478 -61665.2573 -37022.3669 309.8002 74.7749 97.4537 349366.1457 0.4459 -0.0777 PRESSURE: 41281500 -264.916 152.505 310.615 152.505 -140.719 33.6188 310.615 33.6188 -92.9449 GPRESSURE: 41281500 -241.907 38.1938 507.59 39.6663 -197.711 -43.0169 264.082 196.938 -26.7841 PRESSAVG: 41281500 4.02395 9.51524 22.1669 9.51524 -6.53057 -61.9744 22.1669 -61.9744 11.658 GPRESSAVG: 41281500 5.18574 10.0305 22.2071 9.52367 -8.2708 -63.1533 19.9252 -60.7707 10.6605 TIMING: 41281500 CPU: 25146.8, 0.00960831/step Wall: 25146.8, 0.00960831/step, 23.2695 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41281500 1908.0016 10327.5986 6859.0086 86.9656 -81332.8146 504.9318 0.0000 0.0000 24270.7037 -37375.6049 308.4353 -61646.3085 -37200.7971 309.1636 -166.1933 -155.4674 348851.5717 3.0505 2.5251 PRESSURE: 41282000 -280.588 -49.0072 41.3867 -49.0072 -430.999 -265.601 41.3867 -265.601 -488.173 GPRESSURE: 41282000 -352.674 -84.8273 164.687 -96.2459 -335.211 -206.873 6.54889 -185.956 -462.377 PRESSAVG: 41282000 56.3407 -60.5594 27.9733 -60.5594 -17.0724 -15.3223 27.9733 -15.3223 -34.8539 GPRESSAVG: 41282000 54.9833 -61.9678 26.97 -62.5494 -17.5203 -15.3763 26.5103 -12.2928 -33.5501 TIMING: 41282000 CPU: 25151.6, 0.00968777/step Wall: 25151.6, 0.00968777/step, 23.4605 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41282000 1892.9452 10466.7911 6915.9292 89.2877 -81302.7046 402.6623 0.0000 0.0000 24371.8195 -37163.2696 309.7203 -61535.0891 -36981.6236 309.4498 -399.9200 -383.4209 349962.0128 1.4714 1.3043 PRESSURE: 41282500 175.015 59.3818 212.586 59.3818 -47.3408 32.1386 212.586 32.1386 27.8197 GPRESSURE: 41282500 211.348 -58.2098 208.142 16.7882 -153.643 14.1466 243.37 -64.2379 154.762 PRESSAVG: 41282500 83.3857 -25.8913 23.1412 -25.8913 -54.2126 -20.5236 23.1412 -20.5236 -21.7884 GPRESSAVG: 41282500 81.8336 -28.3084 21.602 -25.8996 -54.1293 -20.0254 23.6589 -22.0848 -23.7462 TIMING: 41282500 CPU: 25156.4, 0.00967146/step Wall: 25156.4, 0.00967146/step, 23.4197 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41282500 1827.5090 10442.3507 6907.0211 86.7008 -81687.6849 587.9100 0.0000 0.0000 24440.8145 -37395.3787 310.5971 -61836.1932 -37206.6269 309.6036 51.8314 70.8226 350014.7657 2.4616 1.3194 LDB: ============= START OF LOAD BALANCING ============== 25158.6 LDB: ============== END OF LOAD BALANCING =============== 25158.6 LDB: =============== DONE WITH MIGRATION ================ 25158.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25159 LDB: Largest compute 2465 load 0.043780 is 13.2% of average load 0.330943 LDB: Average compute 0.012473 is 3.8% of average load 0.330943 LDB: TIME 25159 LOAD: AVG 0.330943 MAX 0.354108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25159 LOAD: AVG 0.330943 MAX 0.354108 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25159 LOAD: AVG 0.330943 MAX 0.350031 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25159 LDB: =============== DONE WITH MIGRATION ================ 25159 Info: useSync: 1 useProxySync: 0 PRESSURE: 41283000 108.069 -18.249 -144.298 -18.249 175.796 191.826 -144.298 191.826 283.579 GPRESSURE: 41283000 85.5424 -17.5593 -82.9342 2.28591 164.606 174.011 -131.315 158.19 332.536 PRESSAVG: 41283000 3.60262 -34.3595 12.0932 -34.3595 -56.3954 -8.95908 12.0932 -8.95908 -5.72898 GPRESSAVG: 41283000 4.24569 -34.722 10.9223 -34.0221 -59.2971 -10.0031 10.3348 -11.2552 -5.40823 TIMING: 41283000 CPU: 25161.3, 0.00971122/step Wall: 25161.3, 0.00971122/step, 23.5146 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41283000 1906.9063 10303.0109 6955.8007 93.8352 -82100.6829 951.2313 0.0000 0.0000 24414.3573 -37475.5414 310.2608 -61889.8987 -37300.6613 309.5696 189.1482 194.2278 348791.0590 -19.5072 -20.1532 PRESSURE: 41283500 -685.766 107.931 -50.7752 107.931 171.245 145.72 -50.7752 145.72 -205.338 GPRESSURE: 41283500 -574.053 -3.8034 -120.074 38.1823 59.6309 142.21 24.9752 -101.728 -149.983 PRESSAVG: 41283500 20.6418 -4.76633 6.39438 -4.76633 -3.90592 -37.0798 6.39438 -37.0798 -2.43116 GPRESSAVG: 41283500 21.4277 -6.56155 7.54346 -5.8281 -5.70742 -36.7431 7.0784 -37.0881 -2.61041 TIMING: 41283500 CPU: 25166.1, 0.00960435/step Wall: 25166.1, 0.00960434/step, 23.2545 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41283500 1884.9438 10336.3028 6936.6603 94.8171 -81712.1533 543.7422 0.0000 0.0000 24333.9074 -37581.7797 309.2385 -61915.6872 -37416.4747 308.1906 -239.9528 -221.4682 348616.9589 4.7683 4.3700 PRESSURE: 41284000 35.6177 220.572 491.505 220.572 -19.2356 -69.3819 491.505 -69.3819 121.527 GPRESSURE: 41284000 -99.0612 79.0372 414.723 244.491 75.9265 -202.428 195.53 -17.0316 108.713 PRESSAVG: 41284000 0.502091 -48.6892 22.9991 -48.6892 -6.58289 -11.0563 22.9991 -11.0563 3.43272 GPRESSAVG: 41284000 1.01996 -47.2946 22.614 -47.4253 -6.60308 -10.182 23.1811 -12.5671 2.12496 TIMING: 41284000 CPU: 25170.9, 0.00963907/step Wall: 25170.9, 0.00963907/step, 23.3373 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41284000 1903.9609 10368.2197 6880.8928 92.3096 -81480.2529 444.9950 0.0000 0.0000 24648.5816 -37141.2934 313.2374 -61789.8750 -36956.5276 309.7007 45.9695 28.5260 349081.8136 -0.8827 -1.1527 LDB: ============= START OF LOAD BALANCING ============== 25174.1 LDB: ============== END OF LOAD BALANCING =============== 25174.1 LDB: =============== DONE WITH MIGRATION ================ 25174.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25174.5 LDB: Largest compute 2463 load 0.043054 is 13.0% of average load 0.331338 LDB: Average compute 0.012491 is 3.8% of average load 0.331338 LDB: TIME 25174.5 LOAD: AVG 0.331338 MAX 0.354649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25174.5 LOAD: AVG 0.331338 MAX 0.354649 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25174.5 LOAD: AVG 0.331338 MAX 0.350719 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25174.5 LDB: =============== DONE WITH MIGRATION ================ 25174.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41284500 -455.122 37.1486 -414.149 37.1486 49.6867 -130.051 -414.149 -130.051 -427.359 GPRESSURE: 41284500 -295.667 -115.321 -383.376 133.907 -72.1745 -253.196 -418.957 -210.816 -432.002 PRESSAVG: 41284500 -15.7369 -41.7209 -5.9795 -41.7209 -2.30245 -54.6842 -5.9795 -54.6842 -9.98411 GPRESSAVG: 41284500 -15.8426 -41.7694 -5.5607 -42.8228 -1.57879 -55.3689 -9.379 -54.6282 -8.404 TIMING: 41284500 CPU: 25175.8, 0.00973017/step Wall: 25175.8, 0.00973017/step, 23.5565 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41284500 1905.2025 10261.0243 6882.4076 80.8089 -81292.1375 440.2596 0.0000 0.0000 24465.9382 -37256.4965 310.9163 -61722.4347 -37074.6840 310.6300 -277.5981 -266.6146 350299.9339 -9.3411 -8.6085 PRESSURE: 41285000 -7.34813 -182.821 -28.9694 -182.821 -155.06 -118.781 -28.9694 -118.781 98.7826 GPRESSURE: 41285000 22.1085 -268.29 -71.5421 -228.058 -97.8703 -64.1002 93.7481 -35.9962 79.2765 PRESSAVG: 41285000 3.11238 -1.58216 -9.20181 -1.58216 -7.29907 -51.7542 -9.20181 -51.7542 -13.4 GPRESSAVG: 41285000 0.133798 -1.93559 -9.47763 -1.34323 -9.44437 -51.4723 -8.11608 -52.1807 -11.6023 TIMING: 41285000 CPU: 25180.6, 0.009687/step Wall: 25180.6, 0.009687/step, 23.4506 hours remaining, 3914.648438 MB of memory 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 1916.9032 10366.9949 6900.3891 89.8902 -81335.6920 553.8596 0.0000 0.0000 24198.2301 -37309.4249 307.5143 -61507.6550 -37138.7853 309.9609 -21.2086 1.1716 350494.9436 -5.8622 -6.9709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41285000 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: 41285500 -256.352 -150.799 -213.515 -150.799 -64.8023 70.6156 -213.515 70.6156 -22.365 GPRESSURE: 41285500 -163.698 -160.873 -155.95 -182.104 -114.394 -159.468 -90.8069 110.527 54.8518 PRESSAVG: 41285500 -25.7344 -24.7068 -3.5708 -24.7068 21.0546 -49.312 -3.5708 -49.312 -9.31891 GPRESSAVG: 41285500 -24.3528 -23.2839 -3.03488 -25.0529 21.4501 -50.5054 -3.67623 -49.7602 -9.6045 TIMING: 41285500 CPU: 25185.5, 0.00976789/step Wall: 25185.5, 0.00976789/step, 23.6451 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41285500 1892.4483 10490.1697 6916.8166 84.9959 -81464.1069 547.2818 0.0000 0.0000 24308.3303 -37224.0642 308.9134 -61532.3945 -37044.4550 309.2011 -114.5065 -74.4133 351000.7611 -4.6662 -4.1691 LDB: ============= START OF LOAD BALANCING ============== 25189.6 LDB: ============== END OF LOAD BALANCING =============== 25189.7 LDB: =============== DONE WITH MIGRATION ================ 25189.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25190 LDB: Largest compute 2465 load 0.043608 is 13.3% of average load 0.328596 LDB: Average compute 0.012421 is 3.8% of average load 0.328596 LDB: TIME 25190 LOAD: AVG 0.328596 MAX 0.357715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25190 LOAD: AVG 0.328596 MAX 0.357715 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25190.1 LOAD: AVG 0.328596 MAX 0.348094 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25190.1 LDB: =============== DONE WITH MIGRATION ================ 25190.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41286000 47.5814 228.264 -201.651 228.264 -493.118 -274.488 -201.651 -274.488 -143.125 GPRESSURE: 41286000 155.965 23.1616 -284.766 265.594 -522.91 -284.554 -180.199 -41.4931 -174.072 PRESSAVG: 41286000 31.2652 14.1192 -81.8942 14.1192 -23.8585 -70.4348 -81.8942 -70.4348 21.5517 GPRESSAVG: 41286000 29.4727 13.4202 -82.3995 14.0604 -21.1716 -71.4915 -83.0565 -70.2588 19.7497 TIMING: 41286000 CPU: 25190.4, 0.00973581/step Wall: 25190.4, 0.00973581/step, 23.5661 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41286000 1945.6337 10452.8663 6924.5631 94.4051 -81437.8473 447.5603 0.0000 0.0000 24381.4580 -37191.3608 309.8427 -61572.8188 -37011.0433 309.7959 -196.2206 -180.3390 348549.9596 9.6528 9.3503 PRESSURE: 41286500 -173.392 235.569 76.5696 235.569 -387.13 -369.298 76.5696 -369.298 124.714 GPRESSURE: 41286500 -86.7875 302.815 51.9201 378.38 -215.837 -482.272 119.02 -436.804 -40.0369 PRESSAVG: 41286500 12.9632 -14.7128 -54.9405 -14.7128 19.3065 -32.4045 -54.9405 -32.4045 9.45263 GPRESSAVG: 41286500 13.1479 -15.3961 -55.3027 -14.9349 18.892 -35.762 -54.0076 -30.7295 10.2719 TIMING: 41286500 CPU: 25195.2, 0.00964854/step Wall: 25195.2, 0.00964854/step, 23.3535 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41286500 1893.4308 10470.3480 6882.6497 90.2410 -81443.8392 605.0587 0.0000 0.0000 24350.2417 -37151.8692 309.4460 -61502.1109 -36970.0625 311.0967 -145.2693 -114.2204 350851.0957 13.9075 14.1040 PRESSURE: 41287000 989.031 74.9198 -154.348 74.9198 -125.542 -135.951 -154.348 -135.951 187.094 GPRESSURE: 41287000 808.604 -96.2934 -171.342 3.95366 -10.9029 -210.283 -190.965 -121.149 239.92 PRESSAVG: 41287000 41.6543 -15.5516 20.4685 -15.5516 10.5204 -70.4483 20.4685 -70.4483 19.196 GPRESSAVG: 41287000 42.8163 -15.0213 20.3924 -14.2775 9.98599 -72.0721 20.8222 -71.0147 18.5235 TIMING: 41287000 CPU: 25200, 0.00967416/step Wall: 25200, 0.00967416/step, 23.4141 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41287000 1821.6164 10400.2463 6900.4371 86.9943 -81146.0662 561.8636 0.0000 0.0000 24455.2329 -36919.6756 310.7803 -61374.9085 -36740.2233 310.1484 350.1942 345.8737 350159.0720 23.7902 23.7752 LDB: ============= START OF LOAD BALANCING ============== 25205.1 LDB: ============== END OF LOAD BALANCING =============== 25205.1 LDB: =============== DONE WITH MIGRATION ================ 25205.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25205.5 LDB: Largest compute 2463 load 0.043302 is 13.1% of average load 0.329512 LDB: Average compute 0.012440 is 3.8% of average load 0.329512 LDB: TIME 25205.5 LOAD: AVG 0.329512 MAX 0.355934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25205.5 LOAD: AVG 0.329512 MAX 0.355934 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25205.5 LOAD: AVG 0.329512 MAX 0.348355 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25205.5 LDB: =============== DONE WITH MIGRATION ================ 25205.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41287500 -207.079 -91.8365 -120.927 -91.8365 198.554 -86.9557 -120.927 -86.9557 -156.075 GPRESSURE: 41287500 -155.223 -4.38028 -1.89557 -60.243 220.835 -136.625 -259.844 -155.025 -137.27 PRESSAVG: 41287500 -6.41646 15.6867 30.4886 15.6867 -1.25327 -47.4468 30.4886 -47.4468 -10.7596 GPRESSAVG: 41287500 -6.03309 17.9318 31.2879 13.983 -1.48745 -47.2961 29.0662 -45.7153 -11.2001 TIMING: 41287500 CPU: 25204.9, 0.00967355/step Wall: 25204.9, 0.00967355/step, 23.4113 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41287500 1883.1534 10497.8081 6852.3326 83.1954 -81381.8952 690.2691 0.0000 0.0000 24431.2249 -36943.9117 310.4752 -61375.1366 -36761.6065 311.2864 -54.8667 -23.8861 351228.7460 -6.1431 -6.2402 PRESSURE: 41288000 -300.377 -178.147 12.979 -178.147 11.0837 -23.9195 12.979 -23.9195 -719.648 GPRESSURE: 41288000 -236.37 -186.089 7.37179 -100.058 -7.7781 -122.122 28.5399 267.099 -675.074 PRESSAVG: 41288000 26.0674 15.4016 23.0743 15.4016 33.3537 -84.0058 23.0743 -84.0058 25.7963 GPRESSAVG: 41288000 26.23 15.8258 23.1559 17.0159 31.7466 -82.1714 22.9858 -83.8272 26.4828 TIMING: 41288000 CPU: 25209.8, 0.00974224/step Wall: 25209.8, 0.00974225/step, 23.5762 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41288000 1984.8410 10385.6777 6944.2236 84.2615 -81568.9781 863.0535 0.0000 0.0000 24170.8487 -37136.0720 307.1663 -61306.9207 -36958.4254 310.2357 -336.3140 -306.4074 352836.9998 28.4058 28.1531 PRESSURE: 41288500 -76.8826 130.823 -27.303 130.823 111.517 32.2857 -27.303 32.2857 -15.4343 GPRESSURE: 41288500 45.319 -116.41 -32.2494 93.4824 48.0876 -87.5964 -70.4594 -157.899 -66.5627 PRESSAVG: 41288500 -39.1108 1.58713 10.6617 1.58713 41.871 -71.3207 10.6617 -71.3207 -0.372813 GPRESSAVG: 41288500 -39.2831 1.99586 11.1946 2.25257 41.3735 -71.2002 9.39366 -73.3542 0.366046 TIMING: 41288500 CPU: 25214.6, 0.00960861/step Wall: 25214.6, 0.00960861/step, 23.2515 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41288500 1871.7304 10340.0325 6948.3279 91.6133 -81521.5702 711.9358 0.0000 0.0000 24413.7799 -37144.1504 310.2535 -61557.9304 -36972.4916 310.0795 6.3999 8.9480 351243.1456 0.7958 0.8188 LDB: ============= START OF LOAD BALANCING ============== 25220.6 LDB: ============== END OF LOAD BALANCING =============== 25220.6 LDB: =============== DONE WITH MIGRATION ================ 25220.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25221 LDB: Largest compute 78 load 0.046264 is 14.0% of average load 0.329658 LDB: Average compute 0.012415 is 3.8% of average load 0.329658 LDB: TIME 25221 LOAD: AVG 0.329658 MAX 0.353219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25221 LOAD: AVG 0.329658 MAX 0.353219 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25221 LOAD: AVG 0.329658 MAX 0.349044 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25221 LDB: =============== DONE WITH MIGRATION ================ 25221 Info: useSync: 1 useProxySync: 0 PRESSURE: 41289000 -532.268 23.5004 85.4293 23.5004 -24.948 -78.936 85.4293 -78.936 536.489 GPRESSURE: 41289000 -431.862 10.9202 230.122 35.4334 -84.6849 -208.67 205.196 7.11242 570.724 PRESSAVG: 41289000 25.3085 -14.0499 -6.49275 -14.0499 20.8306 -28.4611 -6.49275 -28.4611 -25.8423 GPRESSAVG: 41289000 25.6899 -15.758 -7.31493 -13.4119 21.3513 -29.5426 -4.9277 -29.1392 -25.2029 TIMING: 41289000 CPU: 25219.4, 0.00965545/step Wall: 25219.4, 0.00965545/step, 23.3635 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41289000 1862.2673 10394.0287 6884.6675 79.5691 -81660.2307 696.4982 0.0000 0.0000 24497.6343 -37245.5657 311.3191 -61743.1999 -37070.3014 310.4040 -6.9090 18.0589 350329.2635 6.7656 7.2794 PRESSURE: 41289500 354.64 -267.437 390.882 -267.437 62.8633 -23.1677 390.882 -23.1677 -148.703 GPRESSURE: 41289500 247.229 -183.66 246.085 -322.872 101.289 -8.87404 189.174 -70.7108 -72.1026 PRESSAVG: 41289500 30.0939 -17.5382 -18.7908 -17.5382 -66.7909 -15.3986 -18.7908 -15.3986 -20.4136 GPRESSAVG: 41289500 30.865 -19.169 -18.5564 -16.8675 -67.9478 -15.079 -19.2075 -15.2694 -19.9276 TIMING: 41289500 CPU: 25224.2, 0.00959878/step Wall: 25224.2, 0.00959878/step, 23.2251 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41289500 1893.6595 10332.0975 6911.4217 86.7597 -81574.6853 521.8740 0.0000 0.0000 24317.2727 -37511.6003 309.0271 -61828.8729 -37343.0312 308.6925 89.5999 92.1385 350129.4326 -19.0369 -19.0034 WRITING COORDINATES TO DCD FILE AT STEP 41290000 WRITING COORDINATES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41290000 -372.879 81.0165 -334.683 81.0165 14.2658 -102.679 -334.683 -102.679 -95.3728 GPRESSURE: 41290000 -389.418 -34.6912 -277.047 13.906 -88.5292 -47.8093 -303.408 -128.7 115.683 PRESSAVG: 41290000 42.7588 16.2882 -1.53806 16.2882 -84.1818 -49.9545 -1.53806 -49.9545 -32.12 GPRESSAVG: 41290000 43.5347 18.0082 -0.510822 16.6758 -85.4327 -51.1079 -0.595705 -51.2352 -32.3454 TIMING: 41290000 CPU: 25229, 0.00969993/step Wall: 25229, 0.00969993/step, 23.4684 hours remaining, 3914.648438 MB of memory 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 1877.9977 10497.5011 6910.1649 88.1908 -81460.5817 519.7410 0.0000 0.0000 24258.2718 -37308.7144 308.2773 -61566.9862 -37138.2181 308.6214 -151.3287 -120.7546 350759.0216 -24.5143 -24.7478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41290000 WRITING VELOCITIES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41290500 -202.518 -13.6233 -76.9094 -13.6233 529.36 -69.0114 -76.9094 -69.0114 -187.382 GPRESSURE: 41290500 -31.5875 -35.7304 -80.5124 13.831 587.724 -182.816 12.1537 52.7939 -250.888 PRESSAVG: 41290500 11.1915 22.2113 27.8221 22.2113 -23.8284 -31.482 27.8221 -31.482 22.4174 GPRESSAVG: 41290500 12.0956 22.1696 27.2735 23.4583 -24.3981 -31.0942 27.9517 -31.8694 23.2285 TIMING: 41290500 CPU: 25233.9, 0.0096426/step Wall: 25233.9, 0.0096426/step, 23.3284 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41290500 1890.6952 10341.2705 6891.2200 82.7269 -81574.0055 758.3619 0.0000 0.0000 24352.8654 -37256.8656 309.4794 -61609.7310 -37082.1888 309.3892 46.4867 101.7495 349753.4650 3.2601 3.6420 LDB: ============= START OF LOAD BALANCING ============== 25236 LDB: ============== END OF LOAD BALANCING =============== 25236 LDB: =============== DONE WITH MIGRATION ================ 25236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25236.4 LDB: Largest compute 78 load 0.045032 is 13.7% of average load 0.329304 LDB: Average compute 0.012433 is 3.8% of average load 0.329304 LDB: TIME 25236.4 LOAD: AVG 0.329304 MAX 0.351642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25236.4 LOAD: AVG 0.329304 MAX 0.351642 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25236.4 LOAD: AVG 0.329304 MAX 0.348845 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25236.4 LDB: =============== DONE WITH MIGRATION ================ 25236.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41291000 22.2726 -376.288 348.511 -376.288 -111.749 121.421 348.511 121.421 -968.626 GPRESSURE: 41291000 -18.5072 -276.546 337.656 -433.52 -105.336 361.261 380.978 9.75684 -893.818 PRESSAVG: 41291000 19.4279 2.30988 -41.4802 2.30988 1.6535 -57.2434 -41.4802 -57.2434 -27.5572 GPRESSAVG: 41291000 17.5258 3.0116 -39.8694 2.0697 3.18477 -56.8511 -42.9349 -55.9715 -27.7188 TIMING: 41291000 CPU: 25238.6, 0.00957854/step Wall: 25238.6, 0.00957854/step, 23.1721 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41291000 1892.0065 10477.7315 6863.0248 99.9847 -81455.6089 429.1056 0.0000 0.0000 24418.4133 -37275.3424 310.3124 -61693.7557 -37095.3844 309.9045 -352.7009 -339.2205 350310.6710 -2.1586 -2.3361 PRESSURE: 41291500 53.7744 148.238 67.5198 148.238 495.283 -115.972 67.5198 -115.972 431.275 GPRESSURE: 41291500 49.6298 257.427 15.1296 -37.4655 511.242 -147.303 184.689 -108.438 451.736 PRESSAVG: 41291500 40.4864 18.6528 45.2097 18.6528 -15.8382 5.66784 45.2097 5.66784 -26.0378 GPRESSAVG: 41291500 40.6207 19.6942 46.1671 18.6353 -16.3889 5.06632 44.3614 5.29559 -25.4015 TIMING: 41291500 CPU: 25243.5, 0.00961808/step Wall: 25243.5, 0.00961808/step, 23.2664 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41291500 1927.2896 10422.0316 6812.6081 97.3886 -81448.6730 575.2709 0.0000 0.0000 24403.7379 -37210.3463 310.1259 -61614.0843 -37038.0092 309.5475 326.7776 337.5359 349473.3789 -0.4632 -0.3899 PRESSURE: 41292000 459.565 -278.917 -173.009 -278.917 -92.7227 84.1171 -173.009 84.1171 -181.677 GPRESSURE: 41292000 498.764 -56.3943 -58.6575 -119.189 -19.7913 119.786 -170.856 305.267 -258.23 PRESSAVG: 41292000 74.7823 20.9074 -16.5206 20.9074 -37.8784 5.38532 -16.5206 5.38532 6.60224 GPRESSAVG: 41292000 75.8121 21.6556 -14.7723 21.6859 -37.5958 5.47965 -15.6823 6.02585 4.24211 TIMING: 41292000 CPU: 25248.2, 0.00956946/step Wall: 25248.2, 0.00956946/step, 23.1475 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41292000 1877.7926 10317.0527 6849.2542 87.1600 -81325.1992 466.2161 0.0000 0.0000 24411.9004 -37315.8232 310.2296 -61727.7236 -37135.0843 309.8451 61.7216 73.5809 349455.9348 14.5020 14.1528 LDB: ============= START OF LOAD BALANCING ============== 25251.4 LDB: ============== END OF LOAD BALANCING =============== 25251.4 LDB: =============== DONE WITH MIGRATION ================ 25251.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25251.8 LDB: Largest compute 2562 load 0.043384 is 13.2% of average load 0.329170 LDB: Average compute 0.012460 is 3.8% of average load 0.329170 LDB: TIME 25251.8 LOAD: AVG 0.32917 MAX 0.350269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25251.8 LOAD: AVG 0.32917 MAX 0.350269 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25251.8 LOAD: AVG 0.32917 MAX 0.348574 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25251.8 LDB: =============== DONE WITH MIGRATION ================ 25251.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41292500 197.16 62.4252 -243.154 62.4252 -410.854 -102.798 -243.154 -102.798 -320.847 GPRESSURE: 41292500 76.4492 216.065 -308.605 155.477 -183.076 23.2344 -168.289 -204.555 -309.964 PRESSAVG: 41292500 12.0951 31.598 -39.2358 31.598 23.9201 -8.2537 -39.2358 -8.2537 -4.09939 GPRESSAVG: 41292500 11.2026 32.0345 -39.5951 30.4501 24.5378 -6.21827 -39.0926 -11.1376 -2.32688 TIMING: 41292500 CPU: 25253.1, 0.009644/step Wall: 25253.1, 0.009644/step, 23.3264 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41292500 1944.1649 10392.8613 6947.8055 79.8099 -81324.8595 537.2314 0.0000 0.0000 24403.6081 -37019.3782 310.1242 -61422.9863 -36845.6762 309.5160 -178.1808 -138.8635 351159.2998 10.6386 11.1379 PRESSURE: 41293000 101.097 -346.943 -97.593 -346.943 62.7294 221.199 -97.593 221.199 244.43 GPRESSURE: 41293000 149.098 -274.091 2.59428 -178.564 17.4205 131.678 -0.178966 286.351 347.155 PRESSAVG: 41293000 15.4 13.7249 -23.7833 13.7249 -6.29422 16.3462 -23.7833 16.3462 1.45908 GPRESSAVG: 41293000 15.6032 13.1771 -23.2532 13.6299 -8.43104 15.9543 -22.9061 17.0659 0.824108 TIMING: 41293000 CPU: 25257.9, 0.00964752/step Wall: 25257.9, 0.00964752/step, 23.3336 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41293000 1874.1418 10361.5006 6970.7878 91.7208 -81218.2941 527.0703 0.0000 0.0000 24453.6838 -36939.3890 310.7606 -61393.0729 -36767.5269 311.0401 136.0854 171.2246 350801.6532 3.5216 2.6654 PRESSURE: 41293500 -63.1117 -128.215 148.781 -128.215 -760.473 -129.672 148.781 -129.672 -588.916 GPRESSURE: 41293500 -89.781 -272.831 199.214 182.121 -766.663 -188.911 20.0435 -177.309 -488.753 PRESSAVG: 41293500 21.1844 -24.378 1.03473 -24.378 -45.4559 13.8793 1.03473 13.8793 5.71561 GPRESSAVG: 41293500 20.6341 -24.2962 0.222341 -23.4409 -43.9056 15.1039 2.77293 12.7322 5.32572 TIMING: 41293500 CPU: 25262.7, 0.00966652/step Wall: 25262.7, 0.00966652/step, 23.3782 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41293500 1941.7798 10379.1546 6967.8159 98.1809 -81061.0365 301.2204 0.0000 0.0000 24427.1549 -36945.7300 310.4235 -61372.8849 -36762.8205 311.0504 -470.8336 -448.3991 349762.3803 -6.1853 -5.9819 LDB: ============= START OF LOAD BALANCING ============== 25266.8 LDB: ============== END OF LOAD BALANCING =============== 25266.8 LDB: =============== DONE WITH MIGRATION ================ 25266.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25267.2 LDB: Largest compute 78 load 0.045636 is 13.8% of average load 0.329764 LDB: Average compute 0.012440 is 3.8% of average load 0.329764 LDB: TIME 25267.2 LOAD: AVG 0.329764 MAX 0.356901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25267.2 LOAD: AVG 0.329764 MAX 0.356901 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25267.2 LOAD: AVG 0.329764 MAX 0.348948 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25267.2 LDB: =============== DONE WITH MIGRATION ================ 25267.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41294000 34.0555 49.4802 -114.525 49.4802 -712.835 280.99 -114.525 280.99 -153.502 GPRESSURE: 41294000 111.422 43.7882 -0.494487 66.6141 -671.639 390.463 24.3801 187.605 -242.574 PRESSAVG: 41294000 15.3523 6.86653 -54.7181 6.86653 2.35147 -24.6182 -54.7181 -24.6182 -19.2645 GPRESSAVG: 41294000 16.5737 8.39791 -54.5522 5.32655 1.80785 -23.471 -55.0018 -25.2063 -19.8951 TIMING: 41294000 CPU: 25267.5, 0.00961703/step Wall: 25267.5, 0.00961704/step, 23.2572 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41294000 1904.9479 10489.2638 6927.4180 78.3150 -80960.2674 289.3166 0.0000 0.0000 24343.9171 -36927.0890 309.3657 -61271.0061 -36751.1760 310.8882 -277.4271 -267.5966 351187.3879 -0.5202 -0.5045 PRESSURE: 41294500 226.137 -20.5081 157.041 -20.5081 116.964 161.964 157.041 161.964 -129.102 GPRESSURE: 41294500 386.839 -122.744 113.164 121.012 -118.493 253.117 109.685 116.369 -3.44779 PRESSAVG: 41294500 70.9494 47.894 -24.5324 47.894 -54.1528 16.7898 -24.5324 16.7898 -21.7933 GPRESSAVG: 41294500 69.3195 47.2968 -25.0697 48.886 -56.2379 16.4934 -24.2999 18.2726 -21.5038 TIMING: 41294500 CPU: 25272.3, 0.00954344/step Wall: 25272.3, 0.00954344/step, 23.0779 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41294500 1875.6727 10489.4230 6842.5247 86.6945 -81277.2842 624.0103 0.0000 0.0000 24551.7292 -36807.2298 312.0066 -61358.9590 -36634.0729 311.1497 71.3329 88.2993 351445.4372 -1.6656 -2.8074 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 -306.051 90.7447 -286.983 90.7447 -220.231 40.619 -286.983 40.619 -398.768 GPRESSURE: 41295000 -143.269 -64.3787 -226.409 99.8001 -251.845 -139.773 -110.43 12.0884 -436.848 PRESSAVG: 41295000 -29.1821 39.8362 3.34394 39.8362 14.8835 29.5095 3.34394 29.5095 -19.3611 GPRESSAVG: 41295000 -28.9641 40.8447 2.02275 38.1554 16.3081 29.6828 1.59312 28.7038 -19.9864 TIMING: 41295000 CPU: 25277.1, 0.00965143/step Wall: 25277.1, 0.00965143/step, 23.3377 hours remaining, 3914.648438 MB of memory 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 1955.3470 10364.5511 6954.5708 97.5809 -80948.9830 277.3919 0.0000 0.0000 24494.4557 -36805.0855 311.2787 -61299.5413 -36624.6178 311.6547 -308.3500 -277.3206 350976.6429 -11.2199 -10.8808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41295000 LDB: ============= START OF LOAD BALANCING ============== 25282.2 LDB: ============== END OF LOAD BALANCING =============== 25282.2 LDB: =============== DONE WITH MIGRATION ================ 25282.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25282.6 LDB: Largest compute 78 load 0.044338 is 13.5% of average load 0.328798 LDB: Average compute 0.012429 is 3.8% of average load 0.328798 LDB: TIME 25282.6 LOAD: AVG 0.328798 MAX 0.355991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25282.6 LOAD: AVG 0.328798 MAX 0.355991 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25282.6 LOAD: AVG 0.328798 MAX 0.347676 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25282.6 LDB: =============== DONE WITH MIGRATION ================ 25282.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41295500 -108.742 147.064 -44.5779 147.064 -692.346 72.6837 -44.5779 72.6837 282.582 GPRESSURE: 41295500 -22.7464 131.82 70.6307 -113.563 -652.509 186.066 -95.0049 179.11 198.95 PRESSAVG: 41295500 -41.5801 8.54134 65.2753 8.54134 20.3386 -81.9335 65.2753 -81.9335 24.4692 GPRESSAVG: 41295500 -42.2326 10.2368 65.9508 6.83046 20.1208 -80.1614 65.6026 -82.3675 25.292 TIMING: 41295500 CPU: 25282, 0.00967683/step Wall: 25282, 0.00967683/step, 23.3978 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41295500 1977.9613 10323.5120 6897.3724 80.8664 -81435.7279 575.8932 0.0000 0.0000 24388.6090 -37191.5135 309.9336 -61580.1225 -37012.7011 310.6982 -172.8350 -158.7686 350541.5724 1.0759 1.0601 PRESSURE: 41296000 -510.316 89.4991 30.3888 89.4991 38.1976 121.668 30.3888 121.668 -351.066 GPRESSURE: 41296000 -448.202 61.6062 -3.10346 266.627 -81.1601 -26.3605 -75.1518 -32.1767 -281.946 PRESSAVG: 41296000 -34.054 67.4588 -5.2416 67.4588 76.5042 -60.1463 -5.2416 -60.1463 -8.47728 GPRESSAVG: 41296000 -33.0623 66.0948 -5.79602 70.1958 78.5859 -59.6713 -4.5642 -63.1959 -9.46097 TIMING: 41296000 CPU: 25286.8, 0.00976612/step Wall: 25286.8, 0.00976612/step, 23.6123 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41296000 1889.7278 10388.5768 6956.5039 88.5384 -81704.1499 603.0243 0.0000 0.0000 24382.0957 -37395.6829 309.8508 -61777.7786 -37212.0651 309.4349 -274.3946 -270.4361 349074.9077 11.3243 12.0209 PRESSURE: 41296500 -161.627 -89.3274 114.297 -89.3274 263.556 150.768 114.297 150.768 664.879 GPRESSURE: 41296500 -274.812 -185.969 204.997 -153.851 317.029 176.243 -114.203 130.065 795.237 PRESSAVG: 41296500 -14.7667 24.438 20.9205 24.438 9.36564 6.85314 20.9205 6.85314 1.69831 GPRESSAVG: 41296500 -14.3541 25.5939 22.4831 24.4662 8.52841 5.60424 20.1918 4.92496 2.07284 TIMING: 41296500 CPU: 25291.7, 0.00979021/step Wall: 25291.7, 0.00979021/step, 23.6692 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41296500 1928.8511 10436.0216 6887.4724 85.3429 -81646.5744 658.3302 0.0000 0.0000 24595.7626 -37054.7936 312.5662 -61650.5562 -36876.5483 309.9239 255.6028 279.1513 349789.3357 -1.2342 -1.2510 LDB: ============= START OF LOAD BALANCING ============== 25297.8 LDB: ============== END OF LOAD BALANCING =============== 25297.8 LDB: =============== DONE WITH MIGRATION ================ 25297.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25298.2 LDB: Largest compute 78 load 0.049904 is 15.1% of average load 0.331326 LDB: Average compute 0.012448 is 3.8% of average load 0.331326 LDB: TIME 25298.2 LOAD: AVG 0.331326 MAX 0.353822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25298.2 LOAD: AVG 0.331326 MAX 0.353822 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25298.2 LOAD: AVG 0.331326 MAX 0.350682 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25298.2 LDB: =============== DONE WITH MIGRATION ================ 25298.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41297000 614.916 332.054 36.8957 332.054 461.777 -287.975 36.8957 -287.975 807.803 GPRESSURE: 41297000 498.61 313.934 -12.0031 125.948 570.357 -181.964 -3.67552 -368.918 848.846 PRESSAVG: 41297000 -31.5448 33.5548 -0.785328 33.5548 -22.0036 -36.3436 -0.785328 -36.3436 2.27802 GPRESSAVG: 41297000 -32.3164 36.8171 -1.39888 32.4709 -21.8645 -35.9797 -1.20768 -35.9804 1.79906 TIMING: 41297000 CPU: 25296.6, 0.00971233/step Wall: 25296.6, 0.00971233/step, 23.4796 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41297000 1882.4871 10417.7658 6897.2900 91.6997 -81406.6147 640.3852 0.0000 0.0000 24364.5883 -37112.3986 309.6284 -61476.9870 -36943.3130 309.8706 628.1656 639.2711 350604.7408 -17.0901 -17.4606 PRESSURE: 41297500 -230.183 183.042 83.8656 183.042 23.7739 -86.1379 83.8656 -86.1379 187.622 GPRESSURE: 41297500 -23.343 304.539 142.865 148.341 -22.6308 8.09711 85.9344 -222.57 100.959 PRESSAVG: 41297500 -42.5946 -55.4286 -2.714 -55.4286 -16.8334 1.85478 -2.714 1.85478 11.6003 GPRESSAVG: 41297500 -41.4234 -56.6239 -2.43444 -54.051 -17.751 2.58439 -2.79056 0.79413 11.6423 TIMING: 41297500 CPU: 25301.5, 0.00974865/step Wall: 25301.5, 0.00974865/step, 23.566 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41297500 1876.7019 10356.8567 6928.1155 88.7466 -81493.9516 732.4744 0.0000 0.0000 24353.5654 -37157.4912 309.4883 -61511.0566 -36981.0813 308.5786 -6.2623 18.3282 351879.1834 -15.9426 -15.8440 PRESSURE: 41298000 -147.886 -170.718 -54.2635 -170.718 -156.825 -86.9935 -54.2635 -86.9935 73.128 GPRESSURE: 41298000 -157.098 -40.1946 -109.375 -116.934 -67.7798 -53.7861 52.8553 36.9868 39.6202 PRESSAVG: 41298000 -22.3003 -1.66649 -23.3736 -1.66649 20.5453 24.1769 -23.3736 24.1769 5.71834 GPRESSAVG: 41298000 -23.4205 -0.611431 -23.7352 -4.35003 21.667 24.4361 -22.6408 25.6344 4.59638 TIMING: 41298000 CPU: 25306.3, 0.00968895/step Wall: 25306.3, 0.00968895/step, 23.4203 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41298000 1913.1588 10472.5438 6868.6686 91.2386 -81434.1868 597.2914 0.0000 0.0000 24371.1919 -37120.0936 309.7123 -61491.2855 -36942.2269 308.6778 -77.1943 -61.7525 352122.9883 1.3211 0.9476 PRESSURE: 41298500 453.207 -224.046 -10.3998 -224.046 -74.5943 130.068 -10.3998 130.068 -298.794 GPRESSURE: 41298500 310.996 -78.4078 -195.715 -169.635 96.6259 234.494 122.966 -3.79965 -306.636 PRESSAVG: 41298500 -41.6988 -65.6663 -25.2607 -65.6663 37.6439 -17.1671 -25.2607 -17.1671 8.65283 GPRESSAVG: 41298500 -40.9783 -65.9287 -25.4537 -66.168 36.5841 -18.0983 -25.1905 -16.5454 10.1178 TIMING: 41298500 CPU: 25311.2, 0.00975289/step Wall: 25311.2, 0.00975289/step, 23.5736 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41298500 1881.7466 10487.4768 6868.1294 94.0676 -81774.3468 819.3948 0.0000 0.0000 24401.3240 -37222.2075 310.0952 -61623.5316 -37039.2550 310.5387 26.6064 33.6619 350225.5469 1.5326 1.9079 LDB: ============= START OF LOAD BALANCING ============== 25313.4 LDB: ============== END OF LOAD BALANCING =============== 25313.4 LDB: =============== DONE WITH MIGRATION ================ 25313.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25313.8 LDB: Largest compute 78 load 0.045053 is 13.7% of average load 0.329974 LDB: Average compute 0.012437 is 3.8% of average load 0.329974 LDB: TIME 25313.8 LOAD: AVG 0.329974 MAX 0.352839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25313.8 LOAD: AVG 0.329974 MAX 0.352839 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25313.8 LOAD: AVG 0.329974 MAX 0.34961 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25313.8 LDB: =============== DONE WITH MIGRATION ================ 25313.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41299000 171.85 -10.6129 -317.805 -10.6129 -253.538 135.15 -317.805 135.15 -240.826 GPRESSURE: 41299000 145.124 -184.448 -380.775 40.0861 -202.235 292.229 -275.804 48.9595 -216.168 PRESSAVG: 41299000 11.2805 -9.16076 7.9725 -9.16076 -16.9015 27.9957 7.9725 27.9957 5.99953 GPRESSAVG: 41299000 12.4861 -12.1483 5.33636 -7.50992 -15.4709 30.6411 8.86716 27.2233 3.94484 TIMING: 41299000 CPU: 25316, 0.00969554/step Wall: 25316, 0.00969554/step, 23.4336 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41299000 1861.2963 10354.3746 6848.5032 81.8819 -81119.2137 554.4795 0.0000 0.0000 24279.2713 -37139.4069 308.5441 -61418.6781 -36964.4054 309.9137 -107.5048 -91.0929 350975.9183 0.1262 0.3200 PRESSURE: 41299500 -255.6 408.679 -116.492 408.679 -56.8142 118.212 -116.492 118.212 176.517 GPRESSURE: 41299500 -195.433 264.535 -107.307 413.395 28.5347 238.332 -121.595 15.9509 70.5021 PRESSAVG: 41299500 -2.06375 -0.388287 -3.99665 -0.388287 -21.416 -46.7369 -3.99665 -46.7369 3.18882 GPRESSAVG: 41299500 -2.23975 1.48613 -3.04946 0.563336 -22.1368 -46.0271 -3.29845 -48.0527 4.18787 TIMING: 41299500 CPU: 25320.9, 0.00965652/step Wall: 25320.9, 0.00965652/step, 23.3379 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41299500 1862.5598 10410.1895 6873.1790 90.6343 -81159.2522 460.3603 0.0000 0.0000 24296.5868 -37165.7425 308.7642 -61462.3293 -36989.8880 309.6623 -45.2988 -32.1322 351443.4096 -6.7637 -6.7296 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 199.783 -280.502 -136.155 -280.502 182.951 104.086 -136.155 104.086 -334.772 GPRESSURE: 41300000 155.63 -309.163 -10.9526 -229.765 150.189 131.422 -63.1032 89.49 -178.006 PRESSAVG: 41300000 55.7386 -68.8974 13.8616 -68.8974 -47.6651 62.3221 13.8616 62.3221 -3.15904 GPRESSAVG: 41300000 55.353 -67.419 15.9717 -70.6447 -47.9423 63.2388 13.8056 62.3832 -1.20768 TIMING: 41300000 CPU: 25325.7, 0.00969394/step Wall: 25325.7, 0.00969394/step, 23.427 hours remaining, 3914.648438 MB of memory 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 1906.1962 10251.3274 6863.9488 94.0192 -81274.2715 496.0388 0.0000 0.0000 24392.6438 -37270.0972 309.9849 -61662.7410 -37092.0528 309.5747 15.9873 42.6043 351249.4312 1.6382 2.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41300000 LDB: ============= START OF LOAD BALANCING ============== 25328.9 LDB: ============== END OF LOAD BALANCING =============== 25328.9 LDB: =============== DONE WITH MIGRATION ================ 25328.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25329.3 LDB: Largest compute 78 load 0.044264 is 13.4% of average load 0.330469 LDB: Average compute 0.012463 is 3.8% of average load 0.330469 LDB: TIME 25329.3 LOAD: AVG 0.330469 MAX 0.356262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25329.3 LOAD: AVG 0.330469 MAX 0.356262 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25329.3 LOAD: AVG 0.330469 MAX 0.349977 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25329.3 LDB: =============== DONE WITH MIGRATION ================ 25329.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41300500 -417.467 249.234 -97.6287 249.234 -210.972 -204.196 -97.6287 -204.196 -702.135 GPRESSURE: 41300500 -315.266 237.926 -56.4157 234.443 -156.014 -95.6789 -23.2203 -256.869 -745.621 PRESSAVG: 41300500 0.697618 -17.105 -15.1244 -17.105 -21.1463 -18.3286 -15.1244 -18.3286 -24.6964 GPRESSAVG: 41300500 3.14596 -17.8845 -14.4916 -17.5543 -22.0034 -17.4793 -15.5356 -17.9097 -25.6354 TIMING: 41300500 CPU: 25330.5, 0.00965817/step Wall: 25330.5, 0.00965817/step, 23.3392 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41300500 1928.1412 10466.7371 6828.0826 84.3773 -81422.8139 506.5829 0.0000 0.0000 24463.0119 -37145.8809 310.8791 -61608.8928 -36967.8448 309.4331 -443.5249 -405.6337 351012.4966 -15.0484 -14.8309 PRESSURE: 41301000 206.171 -331.835 -168.267 -331.835 -287.537 182.993 -168.267 182.993 171.643 GPRESSURE: 41301000 75.6824 -144.504 -36.2349 -230.816 -169.359 262.07 -151.765 262.929 168.607 PRESSAVG: 41301000 58.7212 -40.6925 -19.7278 -40.6925 -8.1047 9.91281 -19.7278 9.91281 1.18529 GPRESSAVG: 41301000 57.9473 -38.4872 -18.7845 -40.2948 -4.17677 8.52429 -20.3714 11.5182 1.32123 TIMING: 41301000 CPU: 25335.4, 0.00968366/step Wall: 25335.4, 0.00968366/step, 23.3995 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41301000 1899.5709 10495.8617 6832.1118 84.0143 -81269.3515 523.9320 0.0000 0.0000 24485.1756 -36948.6852 311.1608 -61433.8607 -36773.6387 310.4710 30.0920 24.9767 349930.0286 17.2673 18.3639 PRESSURE: 41301500 341.54 -248.331 277.488 -248.331 -72.0967 36.9909 277.488 36.9909 83.1121 GPRESSURE: 41301500 409.055 -256.865 208.213 -182.759 -67.84 -57.5744 155.839 -0.688178 46.2974 PRESSAVG: 41301500 42.3821 -58.5154 -27.7928 -58.5154 -41.8555 19.2814 -27.7928 19.2814 0.0142369 GPRESSAVG: 41301500 43.595 -59.5815 -28.9949 -58.6645 -41.6826 19.9998 -26.9777 18.1156 0.0274073 TIMING: 41301500 CPU: 25340.2, 0.00969134/step Wall: 25340.2, 0.00969135/step, 23.4167 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41301500 1899.2919 10499.1189 6907.6530 87.9095 -81439.6919 680.0578 0.0000 0.0000 24448.0186 -36917.6422 310.6886 -61365.6608 -36746.5548 311.2584 117.5185 129.1709 351705.8112 0.1803 0.6466 LDB: ============= START OF LOAD BALANCING ============== 25344.4 LDB: ============== END OF LOAD BALANCING =============== 25344.4 LDB: =============== DONE WITH MIGRATION ================ 25344.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25344.8 LDB: Largest compute 2673 load 0.043201 is 13.0% of average load 0.331790 LDB: Average compute 0.012410 is 3.7% of average load 0.331790 LDB: TIME 25344.8 LOAD: AVG 0.33179 MAX 0.360759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25344.8 LOAD: AVG 0.33179 MAX 0.360759 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25344.8 LOAD: AVG 0.33179 MAX 0.350696 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25344.8 LDB: =============== DONE WITH MIGRATION ================ 25344.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41302000 -326.919 -235.424 -209.771 -235.424 1.99236 49.5319 -209.771 49.5319 172.032 GPRESSURE: 41302000 -212.587 -267.714 -279.347 -13.5428 87.324 -126.935 -74.2146 20.6225 -6.1021 PRESSAVG: 41302000 40.6015 -39.5225 39.1517 -39.5225 -95.0463 45.3779 39.1517 45.3779 19.7232 GPRESSAVG: 41302000 39.222 -38.7627 40.4937 -37.523 -94.8316 45.582 36.3929 44.1029 19.2002 TIMING: 41302000 CPU: 25345.1, 0.00973545/step Wall: 25345.1, 0.00973545/step, 23.5219 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41302000 1920.9725 10519.7979 6956.5385 76.1271 -81172.9302 653.7623 0.0000 0.0000 24508.9351 -36536.7968 311.4627 -61045.7319 -36356.5595 311.8717 -50.9649 -43.7882 350308.8894 -11.5739 -12.1365 PRESSURE: 41302500 -196.795 -244.312 85.655 -244.312 -30.8865 -404.68 85.655 -404.68 64.8588 GPRESSURE: 41302500 -230.701 -311.509 16.4153 -185.737 26.3057 -434.083 42.7959 -265.909 123.109 PRESSAVG: 41302500 3.5197 -29.1755 -33.6758 -29.1755 -3.28665 -35.8587 -33.6758 -35.8587 8.9709 GPRESSAVG: 41302500 3.40375 -27.6452 -34.5218 -29.9265 -3.32314 -35.2877 -33.9779 -34.7986 10.4637 TIMING: 41302500 CPU: 25349.9, 0.0096702/step Wall: 25349.9, 0.0096702/step, 23.3629 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41302500 1870.2901 10518.1342 6926.0736 103.2318 -81189.4759 590.0818 0.0000 0.0000 24464.6495 -36717.0150 310.8999 -61181.6645 -36530.3344 312.3019 -54.2741 -27.0954 350648.6558 3.0680 3.5148 PRESSURE: 41303000 -806.882 188.301 -169.076 188.301 -622.731 -378.35 -169.076 -378.35 -12.072 GPRESSURE: 41303000 -695.544 168.545 -16.733 160.697 -565.936 -280.479 -120.198 -283.638 -143.758 PRESSAVG: 41303000 -5.66842 19.4309 -6.48173 19.4309 16.7679 -14.3736 -6.48173 -14.3736 -14.6859 GPRESSAVG: 41303000 -4.56962 20.4081 -8.11028 19.7074 17.3722 -14.9487 -7.25688 -14.5473 -15.1107 TIMING: 41303000 CPU: 25354.8, 0.00968387/step Wall: 25354.8, 0.00968387/step, 23.3946 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41303000 1974.5158 10358.0131 6891.1529 91.4487 -81128.5388 652.5589 0.0000 0.0000 24232.5589 -36928.2905 307.9505 -61160.8494 -36756.4053 311.1330 -480.5619 -468.4127 351491.6525 -1.1955 -0.7694 LDB: ============= START OF LOAD BALANCING ============== 25359.9 LDB: ============== END OF LOAD BALANCING =============== 25359.9 LDB: =============== DONE WITH MIGRATION ================ 25359.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25360.3 LDB: Largest compute 78 load 0.046568 is 14.1% of average load 0.331167 LDB: Average compute 0.012460 is 3.8% of average load 0.331167 LDB: TIME 25360.3 LOAD: AVG 0.331167 MAX 0.356553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25360.3 LOAD: AVG 0.331167 MAX 0.356553 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25360.3 LOAD: AVG 0.331167 MAX 0.350298 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25360.3 LDB: =============== DONE WITH MIGRATION ================ 25360.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41303500 -17.1692 88.8824 68.4997 88.8824 146.661 -66.9038 68.4997 -66.9038 170.296 GPRESSURE: 41303500 159.947 270.398 26.1714 216.427 17.1725 -45.4464 -118.993 -174.221 244.281 PRESSAVG: 41303500 -33.6408 -33.2173 -12.3662 -33.2173 51.5808 64.1748 -12.3662 64.1748 -5.71675 GPRESSAVG: 41303500 -33.6365 -31.4493 -12.6722 -31.265 50.0815 64.5153 -12.068 62.3747 -3.31995 TIMING: 41303500 CPU: 25359.6, 0.00973485/step Wall: 25359.6, 0.00973485/step, 23.5164 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41303500 1902.0482 10426.2725 6935.3423 96.8095 -81363.8189 627.6089 0.0000 0.0000 24433.9403 -36941.7971 310.5097 -61375.7375 -36761.2324 311.5814 99.9291 140.4670 350209.1094 4.0744 4.3750 PRESSURE: 41304000 210.283 -245.644 -462.194 -245.644 201.74 355.398 -462.194 355.398 454.707 GPRESSURE: 41304000 310.971 -97.8885 -273.207 -193.899 185.909 110.917 -446.703 427.983 429.32 PRESSAVG: 41304000 -14.6205 -10.5127 -71.9231 -10.5127 -20.1638 14.1899 -71.9231 14.1899 -2.01898 GPRESSAVG: 41304000 -15.0815 -11.6238 -69.9591 -10.1056 -20.8968 14.319 -72.3461 15.0431 -2.20544 TIMING: 41304000 CPU: 25364.4, 0.00960001/step Wall: 25364.4, 0.00960001/step, 23.1894 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41304000 1885.2416 10468.8619 6909.2545 85.2297 -81154.5274 557.8428 0.0000 0.0000 24441.5810 -36806.5160 310.6068 -61248.0970 -36628.2482 311.4822 288.9100 308.7334 349570.0826 -12.2678 -12.7279 PRESSURE: 41304500 110.655 -107.322 298.834 -107.322 341.413 -40.0859 298.834 -40.0859 978.757 GPRESSURE: 41304500 137.604 -157.402 141.128 121.455 476.157 -96.0477 244.292 -161.606 915.189 PRESSAVG: 41304500 -22.0012 13.3929 -59.9347 13.3929 14.6114 19.058 -59.9347 19.058 8.4129 GPRESSAVG: 41304500 -21.1868 14.2667 -62.8284 12.0216 15.8504 19.2861 -59.6704 16.6926 7.27295 TIMING: 41304500 CPU: 25369.3, 0.00961217/step Wall: 25369.3, 0.00961217/step, 23.2174 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41304500 1875.6726 10393.4488 6880.1015 88.0839 -81273.7398 646.0988 0.0000 0.0000 24432.8762 -36957.4581 310.4962 -61390.3342 -36784.3878 310.9581 476.9417 509.6503 350427.0384 0.3410 0.6455 LDB: ============= START OF LOAD BALANCING ============== 25375.3 LDB: ============== END OF LOAD BALANCING =============== 25375.3 LDB: =============== DONE WITH MIGRATION ================ 25375.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25375.7 LDB: Largest compute 78 load 0.044980 is 13.6% of average load 0.329832 LDB: Average compute 0.012442 is 3.8% of average load 0.329832 LDB: TIME 25375.7 LOAD: AVG 0.329832 MAX 0.352848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25375.7 LOAD: AVG 0.329832 MAX 0.352848 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25375.7 LOAD: AVG 0.329832 MAX 0.348108 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25375.7 LDB: =============== DONE WITH MIGRATION ================ 25375.7 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 -808.731 -101.29 74.8937 -101.29 -418.162 -174.708 74.8937 -174.708 413.902 GPRESSURE: 41305000 -869.121 -156.987 -6.12733 -130.636 -331.195 -157.333 -36.0238 -177.296 430.443 PRESSAVG: 41305000 -44.5907 -4.56751 -12.6371 -4.56751 59.2711 43.0771 -12.6371 43.0771 -14.7283 GPRESSAVG: 41305000 -43.5571 -5.21485 -13.0828 -4.24352 57.9283 43.605 -14.917 43.6886 -14.648 TIMING: 41305000 CPU: 25374.1, 0.00963347/step Wall: 25374.1, 0.00963347/step, 23.2675 hours remaining, 3914.648438 MB of memory 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 1885.1747 10403.3175 6884.9006 91.6199 -81184.6412 481.4976 0.0000 0.0000 24337.7914 -37100.3394 309.2878 -61438.1308 -36921.0731 310.5149 -270.9967 -256.6240 351123.5019 -0.0160 -0.0923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41305000 PRESSURE: 41305500 -544.401 -214.035 -165.712 -214.035 84.2031 -190.449 -165.712 -190.449 -151.935 GPRESSURE: 41305500 -499.286 -109.163 -196.264 -200.097 14.9785 -16.3169 -281.958 -210.795 -94.0403 PRESSAVG: 41305500 13.1983 -38.8603 10.548 -38.8603 6.85705 -0.929747 10.548 -0.929747 18.1818 GPRESSAVG: 41305500 12.127 -37.7302 10.6998 -36.9771 6.75962 -1.9148 10.8307 -0.401288 19.5763 TIMING: 41305500 CPU: 25378.9, 0.00968053/step Wall: 25378.9, 0.00968053/step, 23.3798 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41305500 1928.8275 10428.6306 6821.1085 81.0235 -81226.9713 446.3468 0.0000 0.0000 24313.1935 -37207.8409 308.9752 -61521.0344 -37031.8770 309.2953 -204.0442 -192.7827 351123.0442 12.7457 12.8210 PRESSURE: 41306000 -141.214 96.6015 67.9039 96.6015 277.71 73.8507 67.9039 73.8507 -71.8026 GPRESSURE: 41306000 -80.7297 173.824 55.9 70.8556 116.662 112.816 306.202 -36.0581 64.8385 PRESSAVG: 41306000 -40.3672 -12.4633 50.5108 -12.4633 9.92159 -13.1606 50.5108 -13.1606 24.5449 GPRESSAVG: 41306000 -40.6697 -12.5732 52.026 -12.6666 8.81278 -13.6512 50.7831 -13.688 23.3509 TIMING: 41306000 CPU: 25383.8, 0.0096892/step Wall: 25383.8, 0.0096892/step, 23.3994 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41306000 1860.8085 10269.7256 6850.7686 98.3500 -81548.0969 738.8200 0.0000 0.0000 24142.6539 -37586.9702 306.8080 -61729.6242 -37418.7950 308.4425 21.5645 33.5902 350794.5692 -1.9669 -2.8353 PRESSURE: 41306500 -293.67 -163.83 81.2127 -163.83 -64.2938 14.9929 81.2127 14.9929 49.1061 GPRESSURE: 41306500 -198.046 -103.778 91.446 -134.081 -111.743 71.2285 -181.747 -31.6237 97.6545 PRESSAVG: 41306500 -41.8784 -78.9882 -25.7548 -78.9882 56.262 -18.5847 -25.7548 -18.5847 -11.7326 GPRESSAVG: 41306500 -43.0737 -77.9819 -26.0626 -80.9366 57.5939 -17.8896 -27.9837 -17.5266 -9.80764 TIMING: 41306500 CPU: 25388.6, 0.00968808/step Wall: 25388.6, 0.00968808/step, 23.3954 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41306500 1883.8882 10317.5068 6901.1471 91.5020 -81796.2603 797.5320 0.0000 0.0000 24360.0335 -37444.6507 309.5705 -61804.6842 -37272.0633 308.4369 -102.9526 -70.7116 350126.7621 0.8836 1.5709 LDB: ============= START OF LOAD BALANCING ============== 25390.8 LDB: ============== END OF LOAD BALANCING =============== 25390.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25390.8 LDB: ============= START OF LOAD BALANCING ============== 25391.2 LDB: Largest compute 2559 load 0.043565 is 13.2% of average load 0.328949 LDB: Average compute 0.012453 is 3.8% of average load 0.328949 LDB: TIME 25391.2 LOAD: AVG 0.328949 MAX 0.350141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25391.2 LOAD: AVG 0.328949 MAX 0.350141 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25391.2 LOAD: AVG 0.328949 MAX 0.348324 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25391.2 LDB: =============== DONE WITH MIGRATION ================ 25391.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41307000 -422.834 421.631 463.936 421.631 -638.963 -338.144 463.936 -338.144 31.9726 GPRESSURE: 41307000 -405.007 244.878 451.899 501.529 -635.948 -294.688 392.905 -284.959 14.0655 PRESSAVG: 41307000 -36.0592 29.3576 -13.2402 29.3576 51.9614 44.4586 -13.2402 44.4586 11.9557 GPRESSAVG: 41307000 -35.7248 29.118 -13.0138 29.3303 52.5705 44.554 -12.7363 43.6753 11.2489 TIMING: 41307000 CPU: 25393.4, 0.00965953/step Wall: 25393.4, 0.00965953/step, 23.3251 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41307000 1938.1136 10268.3478 6895.2008 75.8458 -81053.7746 468.6372 0.0000 0.0000 24286.8174 -37120.8121 308.6400 -61407.6294 -36939.7614 309.1372 -343.2748 -342.2964 351990.6399 9.2860 9.3649 PRESSURE: 41307500 -408.067 110.986 -76.2123 110.986 503.447 486.937 -76.2123 486.937 510.241 GPRESSURE: 41307500 -223.853 38.4872 -29.1209 138.369 509.122 488.967 -354.67 471.855 393.414 PRESSAVG: 41307500 -5.50026 11.6778 -42.4093 11.6778 -18.88 -17.3474 -42.4093 -17.3474 -13.9311 GPRESSAVG: 41307500 -5.02167 10.5299 -42.734 10.5621 -18.3747 -18.1079 -40.2834 -18.0798 -15.2639 TIMING: 41307500 CPU: 25398.2, 0.00962144/step Wall: 25398.2, 0.00962144/step, 23.2318 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41307500 1888.2250 10396.6304 6901.9410 91.2912 -81626.0191 787.5901 0.0000 0.0000 24464.8964 -37095.4449 310.9031 -61560.3413 -36909.3052 309.3920 201.8737 226.2277 351570.9269 -12.7705 -12.8868 PRESSURE: 41308000 -132.802 291.524 214.751 291.524 -117.579 -273.557 214.751 -273.557 -558.29 GPRESSURE: 41308000 -127.532 329.173 314.082 255.414 11.0086 -361.195 333.501 -130.898 -641.258 PRESSAVG: 41308000 -10.5952 -32.898 -8.86108 -32.898 10.2479 -78.363 -8.86108 -78.363 35.4744 GPRESSAVG: 41308000 -11.3738 -33.7958 -9.03939 -33.6167 11.1535 -78.2631 -9.30334 -79.0174 35.9111 TIMING: 41308000 CPU: 25403.1, 0.00962659/step Wall: 25403.1, 0.00962659/step, 23.2429 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41308000 1976.8575 10336.3465 6894.7768 99.5476 -81378.9290 688.3727 0.0000 0.0000 24349.1088 -37033.9189 309.4316 -61383.0277 -36856.0043 310.3872 -269.5570 -252.5937 351476.8504 11.7090 11.8969 LDB: ============= START OF LOAD BALANCING ============== 25406.2 LDB: ============== END OF LOAD BALANCING =============== 25406.2 LDB: =============== DONE WITH MIGRATION ================ 25406.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25406.6 LDB: Largest compute 78 load 0.043255 is 13.1% of average load 0.329047 LDB: Average compute 0.012452 is 3.8% of average load 0.329047 LDB: TIME 25406.6 LOAD: AVG 0.329047 MAX 0.351994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25406.6 LOAD: AVG 0.329047 MAX 0.351994 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25406.6 LOAD: AVG 0.329047 MAX 0.348539 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25406.6 LDB: =============== DONE WITH MIGRATION ================ 25406.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41308500 185.31 194.582 300.233 194.582 -627.939 169.54 300.233 169.54 -425.683 GPRESSURE: 41308500 73.323 172.315 219.137 210.558 -539.179 138.324 439.064 70.3254 -365.035 PRESSAVG: 41308500 -68.3177 18.8935 84.7602 18.8935 80.4828 25.3357 84.7602 25.3357 -12.7852 GPRESSAVG: 41308500 -68.2028 18.2906 86.5573 19.9065 81.7195 25.1499 83.8964 24.0742 -13.6858 TIMING: 41308500 CPU: 25407.9, 0.00966985/step Wall: 25407.9, 0.00966985/step, 23.346 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41308500 1922.1809 10422.2744 6890.9794 91.1845 -81638.0802 730.2069 0.0000 0.0000 24434.4004 -37146.8537 310.5155 -61581.2541 -36965.4019 309.9634 -289.4373 -276.9636 350340.6411 -0.2067 -0.0564 PRESSURE: 41309000 -395.2 -273.555 -262.089 -273.555 -574.87 -310.497 -262.089 -310.497 -398.566 GPRESSURE: 41309000 -494.851 -154.851 -288.197 -352.952 -485.373 -355.882 -15.3339 -328.289 -350.705 PRESSAVG: 41309000 -31.3294 9.266 9.00803 9.266 20.8408 -36.1764 9.00803 -36.1764 17.855 GPRESSAVG: 41309000 -30.0865 7.58427 7.42662 12.2567 20.9128 -36.5921 10.4584 -34.1861 17.452 TIMING: 41309000 CPU: 25412.7, 0.00960856/step Wall: 25412.7, 0.00960857/step, 23.1967 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41309000 1900.7678 10567.5093 6863.4356 95.9264 -81260.2842 523.0623 0.0000 0.0000 24172.2611 -37137.3216 307.1842 -61309.5828 -36958.9124 310.4205 -456.2121 -443.6429 351618.7987 2.4555 2.7594 PRESSURE: 41309500 -134.563 -111 99.2497 -111 183.838 208.563 99.2497 208.563 231.828 GPRESSURE: 41309500 -113.977 -211.946 216.158 -78.3455 279.733 425.939 73.7205 265.019 219.457 PRESSAVG: 41309500 55.5174 -3.58845 -4.77408 -3.58845 -28.5912 -75.041 -4.77408 -75.041 3.04083 GPRESSAVG: 41309500 54.3594 -4.37817 -3.54744 -2.24792 -26.7972 -72.9979 -6.07169 -74.5624 3.79746 TIMING: 41309500 CPU: 25417.5, 0.00963841/step Wall: 25417.5, 0.00963841/step, 23.2674 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41309500 1898.2075 10488.3281 6877.7176 80.8413 -82072.6351 986.3058 0.0000 0.0000 24244.8598 -37496.3750 308.1068 -61741.2348 -37320.6625 308.0416 93.7010 128.4043 350658.3896 9.9890 10.4532 LDB: ============= START OF LOAD BALANCING ============== 25421.6 LDB: ============== END OF LOAD BALANCING =============== 25421.6 LDB: =============== DONE WITH MIGRATION ================ 25421.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25422 LDB: Largest compute 2560 load 0.043742 is 13.3% of average load 0.328623 LDB: Average compute 0.012403 is 3.8% of average load 0.328623 LDB: TIME 25422 LOAD: AVG 0.328623 MAX 0.351712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25422 LOAD: AVG 0.328623 MAX 0.351712 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25422 LOAD: AVG 0.328623 MAX 0.347896 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25422 LDB: =============== DONE WITH MIGRATION ================ 25422 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 -396.251 -133.396 -33.6618 -133.396 -315.262 -74.3948 -33.6618 -74.3948 -142.52 GPRESSURE: 41310000 -377.084 -177.513 71.3253 -77.7796 -197.15 -69.3796 -59.6243 -176.616 -193.939 PRESSAVG: 41310000 46.4511 -56.5395 17.3481 -56.5395 -25.0947 -8.16891 17.3481 -8.16891 -4.90075 GPRESSAVG: 41310000 47.5649 -55.4135 16.1767 -58.1412 -25.3034 -8.62776 18.9921 -7.44096 -3.60298 TIMING: 41310000 CPU: 25422.3, 0.00966292/step Wall: 25422.3, 0.00966292/step, 23.3252 hours remaining, 3914.648438 MB of memory 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 1939.4009 10386.5955 6842.4783 80.2778 -81562.8975 487.0144 0.0000 0.0000 24330.4238 -37496.7067 309.1942 -61827.1305 -37324.9768 308.0053 -284.6778 -256.0575 351961.1682 5.4852 6.2195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41310000 PRESSURE: 41310500 391.088 -66.4508 -82.7484 -66.4508 573.348 -73.3352 -82.7484 -73.3352 301.69 GPRESSURE: 41310500 263.192 -21.5299 -95.3646 -143.054 608.64 63.8366 43.0117 -111.742 457.357 PRESSAVG: 41310500 10.5612 -21.0906 -23.0592 -21.0906 -33.6932 -50.6653 -23.0592 -50.6653 3.52457 GPRESSAVG: 41310500 11.5365 -19.9899 -23.6081 -21.0966 -34.8511 -52.0069 -21.284 -51.3021 4.76144 TIMING: 41310500 CPU: 25427.1, 0.0095941/step Wall: 25427.1, 0.0095941/step, 23.1578 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41310500 1947.2337 10420.4105 6923.5266 84.7501 -81667.5510 983.7176 0.0000 0.0000 24306.6775 -37001.2350 308.8924 -61307.9125 -36819.0762 310.5836 422.0419 443.0631 350135.8075 -6.5358 -6.1844 PRESSURE: 41311000 -245.41 283.601 234.959 283.601 -373.797 -193.964 234.959 -193.964 -134.158 GPRESSURE: 41311000 -199.869 221.058 232.857 216.748 -346.161 -194.462 103.994 -200.07 -138.163 PRESSAVG: 41311000 10.1726 -43.9007 -112.981 -43.9007 -52.2862 -93.5511 -112.981 -93.5511 10.1076 GPRESSAVG: 41311000 9.91555 -45.0472 -113.606 -44.3775 -51.2188 -94.336 -113.411 -91.8531 8.50657 TIMING: 41311000 CPU: 25431.9, 0.00959603/step Wall: 25431.9, 0.00959603/step, 23.1611 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41311000 1899.4908 10435.5930 6898.4283 87.7888 -81207.8327 553.7735 0.0000 0.0000 24332.5100 -37000.2482 309.2207 -61332.7582 -36825.2082 310.0059 -251.1215 -228.0643 351839.1768 -10.6686 -10.9322 LDB: ============= START OF LOAD BALANCING ============== 25437 LDB: ============== END OF LOAD BALANCING =============== 25437 LDB: =============== DONE WITH MIGRATION ================ 25437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25437.4 LDB: Largest compute 78 load 0.042968 is 13.0% of average load 0.331345 LDB: Average compute 0.012460 is 3.8% of average load 0.331345 LDB: TIME 25437.4 LOAD: AVG 0.331345 MAX 0.357778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25437.4 LOAD: AVG 0.331345 MAX 0.357778 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25437.4 LOAD: AVG 0.331345 MAX 0.350308 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25437.4 LDB: =============== DONE WITH MIGRATION ================ 25437.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41311500 -190.374 257.001 123.115 257.001 -374.31 -23.7383 123.115 -23.7383 661.476 GPRESSURE: 41311500 -148.593 27.4644 195.875 244.921 -216.545 20.8589 52.8111 48.4694 504.941 PRESSAVG: 41311500 4.09001 -29.1457 -30.2072 -29.1457 52.0109 14.4143 -30.2072 14.4143 8.53625 GPRESSAVG: 41311500 4.78445 -29.3438 -31.0394 -28.4406 51.5738 15.5071 -30.5571 14.6848 7.59742 TIMING: 41311500 CPU: 25436.8, 0.00971738/step Wall: 25436.8, 0.00971738/step, 23.4526 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41311500 1885.3126 10332.4381 6862.3718 88.3779 -81328.8258 691.7321 0.0000 0.0000 24485.8850 -36982.7084 311.1698 -61468.5934 -36804.3053 309.8888 32.2640 46.6007 350048.6194 21.5457 21.3186 PRESSURE: 41312000 -223.49 -315.098 -137.202 -315.098 -130.1 263.123 -137.202 263.123 -561.984 GPRESSURE: 41312000 -166.082 -114.504 -28.849 -267.094 -262.974 255.942 -273.847 297.918 -441.736 PRESSAVG: 41312000 35.3106 -62.6487 -18.2926 -62.6487 5.24808 -53.1273 -18.2926 -53.1273 5.16183 GPRESSAVG: 41312000 32.9872 -62.2702 -19.5985 -62.616 4.16125 -52.8759 -17.9458 -51.8818 6.85686 TIMING: 41312000 CPU: 25441.6, 0.00960115/step Wall: 25441.6, 0.00960115/step, 23.1708 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41312000 1930.6576 10297.0331 6894.8836 105.3484 -81245.7176 693.3308 0.0000 0.0000 24476.1123 -36848.3518 311.0456 -61324.4640 -36668.7024 310.5120 -305.1916 -290.2642 351801.9031 15.2402 14.6684 PRESSURE: 41312500 -130.557 161.524 292.957 161.524 97.5269 -205.151 292.957 -205.151 -450.749 GPRESSURE: 41312500 -109.019 134.311 249.896 150.639 180.707 -113.191 235.299 -225.109 -482.379 PRESSAVG: 41312500 39.8142 13.7219 34.3985 13.7219 5.86705 -50.4698 34.3985 -50.4698 -9.29507 GPRESSAVG: 41312500 41.256 13.0928 34.2351 14.5513 6.09922 -49.3958 36.3074 -52.3993 -10.1011 TIMING: 41312500 CPU: 25446.4, 0.00960806/step Wall: 25446.4, 0.00960806/step, 23.1861 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41312500 1895.9134 10533.0324 6908.9004 106.3728 -81010.7485 478.5802 0.0000 0.0000 24530.9499 -36556.9994 311.7425 -61087.9493 -36376.7206 312.0393 -161.2597 -136.8970 351442.3312 12.1287 12.4180 LDB: ============= START OF LOAD BALANCING ============== 25452.4 LDB: ============== END OF LOAD BALANCING =============== 25452.4 LDB: =============== DONE WITH MIGRATION ================ 25452.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25452.8 LDB: Largest compute 2463 load 0.043935 is 13.3% of average load 0.329134 LDB: Average compute 0.012440 is 3.8% of average load 0.329134 LDB: TIME 25452.8 LOAD: AVG 0.329134 MAX 0.353404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25452.8 LOAD: AVG 0.329134 MAX 0.353404 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25452.8 LOAD: AVG 0.329134 MAX 0.348008 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25452.8 LDB: =============== DONE WITH MIGRATION ================ 25452.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41313000 574.056 23.719 -73.9677 23.719 -169.05 271.229 -73.9677 271.229 32.7526 GPRESSURE: 41313000 468.199 -71.3451 -116.564 0.956063 -75.1899 135.208 -132.336 155.455 105.788 PRESSAVG: 41313000 -27.3403 15.3057 -0.792547 15.3057 27.2982 -19.9992 -0.792547 -19.9992 11.2374 GPRESSAVG: 41313000 -26.2716 16.1677 1.47379 16.4888 25.2861 -20.9824 -1.99575 -19.4694 12.6422 TIMING: 41313000 CPU: 25451.2, 0.00968164/step Wall: 25451.2, 0.00968164/step, 23.3623 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41313000 1910.9426 10299.5828 6930.7428 99.5844 -81220.7199 731.7347 0.0000 0.0000 24470.3651 -36777.7674 310.9726 -61248.1325 -36594.3033 311.5556 145.9194 166.2658 351953.0171 3.7317 3.8855 PRESSURE: 41313500 -17.7461 119.042 244.022 119.042 337.217 -139.173 244.022 -139.173 183.686 GPRESSURE: 41313500 0.890865 116.922 352.807 -81.3453 419.874 -51.0378 345.626 -51.686 33.0499 PRESSAVG: 41313500 -34.5842 -34.5651 19.5627 -34.5651 10.7375 -44.7757 19.5627 -44.7757 2.40513 GPRESSAVG: 41313500 -34.6646 -34.3368 19.024 -34.3569 9.3503 -43.6916 20.3774 -41.4159 2.6668 TIMING: 41313500 CPU: 25456.1, 0.00970778/step Wall: 25456.1, 0.00970778/step, 23.4241 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41313500 1958.7517 10482.3000 6898.9371 93.1322 -81413.4258 712.8420 0.0000 0.0000 24382.2633 -36885.1996 309.8530 -61267.4629 -36722.2699 311.1093 167.7190 151.2716 352260.0906 -7.1472 -7.5492 PRESSURE: 41314000 3.71636 558.307 -182.959 558.307 147.289 4.83238 -182.959 4.83238 63.2262 GPRESSURE: 41314000 -99.9121 474.189 -114.582 202.889 274.148 112.734 -161.275 53.8313 84.2624 PRESSAVG: 41314000 1.5489 -11.3333 17.9164 -11.3333 44.8025 -34.3341 17.9164 -34.3341 7.87058 GPRESSAVG: 41314000 1.6594 -9.74045 18.1097 -9.13112 44.8618 -34.2731 18.3452 -37.1209 8.63765 TIMING: 41314000 CPU: 25460.9, 0.00964215/step Wall: 25460.9, 0.00964215/step, 23.2644 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41314000 1910.5033 10499.5456 6884.1135 98.4359 -81480.8575 789.2403 0.0000 0.0000 24509.5873 -36789.4314 311.4710 -61299.0188 -36604.2898 310.4202 71.4106 86.1660 350821.1858 18.0740 18.3863 PRESSURE: 41314500 -310.869 -99.2091 6.676 -99.2091 -129.995 -148.668 6.676 -148.668 -180.75 GPRESSURE: 41314500 -366.751 -262.14 -65.2486 -91.5798 -106.09 -176.722 28.3609 -13.8867 -109.959 PRESSAVG: 41314500 36.0094 0.421453 -9.5853 0.421453 -22.2321 -15.3997 -9.5853 -15.3997 -4.17968 GPRESSAVG: 41314500 34.4674 0.793753 -9.61915 1.622 -20.414 -13.7336 -12.5043 -14.6878 -3.80266 TIMING: 41314500 CPU: 25465.8, 0.00972686/step Wall: 25465.8, 0.00972685/step, 23.4674 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41314500 1903.0522 10356.1486 6827.5366 95.1308 -81368.0956 531.4021 0.0000 0.0000 24499.4248 -37155.4006 311.3419 -61654.8254 -36972.5935 310.4897 -207.2045 -194.2666 350706.2079 3.1992 3.4169 LDB: ============= START OF LOAD BALANCING ============== 25468 LDB: ============== END OF LOAD BALANCING =============== 25468 LDB: =============== DONE WITH MIGRATION ================ 25468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25468.4 LDB: Largest compute 2880 load 0.043577 is 13.2% of average load 0.329500 LDB: Average compute 0.012447 is 3.8% of average load 0.329500 LDB: TIME 25468.4 LOAD: AVG 0.3295 MAX 0.354348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25468.4 LOAD: AVG 0.3295 MAX 0.354348 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25468.4 LOAD: AVG 0.3295 MAX 0.3488 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25468.4 LDB: =============== DONE WITH MIGRATION ================ 25468.4 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 224.619 331.748 223.495 331.748 -164.478 146.347 223.495 146.347 -43.1872 GPRESSURE: 41315000 296.022 290.074 322.6 164.881 -138.285 182.276 100.852 188.886 -77.1932 PRESSAVG: 41315000 61.6908 6.37958 -53.2196 6.37958 14.4597 23.8963 -53.2196 23.8963 24.6756 GPRESSAVG: 41315000 63.4657 7.89108 -53.4494 5.45955 13.8305 23.2444 -52.0691 23.7705 24.0713 TIMING: 41315000 CPU: 25470.7, 0.00974532/step Wall: 25470.7, 0.00974533/step, 23.5106 hours remaining, 3914.648438 MB of memory 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 1847.5183 10470.5249 6913.5879 91.8881 -80837.8247 293.3852 0.0000 0.0000 24312.9169 -36908.0034 308.9717 -61220.9203 -36738.1757 309.5532 5.6513 26.8479 350336.3634 33.6087 33.7892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41315000 PRESSURE: 41315500 69.4163 229.972 345.676 229.972 -326.534 -130.886 345.676 -130.886 -229.817 GPRESSURE: 41315500 32.3073 165.792 352.875 107.177 -276.198 -186.395 126.166 -103.055 -208.644 PRESSAVG: 41315500 -35.9431 67.0528 15.2381 67.0528 -1.81228 4.45625 15.2381 4.45625 -1.27357 GPRESSAVG: 41315500 -34.7323 65.3259 14.5591 67.4104 -0.467784 4.32375 15.5739 3.77181 -1.52477 TIMING: 41315500 CPU: 25475.5, 0.00973532/step Wall: 25475.5, 0.00973532/step, 23.4851 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41315500 1948.8328 10522.3263 6925.5461 97.0991 -81120.1395 463.0655 0.0000 0.0000 24494.7526 -36668.5171 311.2825 -61163.2698 -36509.8324 311.0014 -162.3115 -150.8451 351881.6675 -13.0096 -12.2416 PRESSURE: 41316000 -67.1409 75.9596 162.905 75.9596 -222.473 208.071 162.905 208.071 279.851 GPRESSURE: 41316000 -110.446 262.348 233.726 -100.956 -14.6518 264.41 76.7716 102.041 284.812 PRESSAVG: 41316000 1.78597 -37.5813 -17.0489 -37.5813 42.7371 -96.478 -17.0489 -96.478 -29.978 GPRESSAVG: 41316000 2.80578 -37.8273 -16.6254 -37.6721 42.8886 -96.7889 -18.0157 -94.0919 -31.6946 TIMING: 41316000 CPU: 25480.4, 0.00967056/step Wall: 25480.4, 0.00967056/step, 23.3275 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41316000 1898.2172 10215.7164 6878.0372 100.3217 -81149.8322 486.5568 0.0000 0.0000 24499.8438 -37071.1391 311.3472 -61570.9829 -36890.9145 310.9742 -3.2545 53.2381 350728.9678 4.8484 4.6666 LDB: ============= START OF LOAD BALANCING ============== 25483.5 LDB: ============== END OF LOAD BALANCING =============== 25483.5 LDB: =============== DONE WITH MIGRATION ================ 25483.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25483.9 LDB: Largest compute 78 load 0.045732 is 13.9% of average load 0.329506 LDB: Average compute 0.012400 is 3.8% of average load 0.329506 LDB: TIME 25483.9 LOAD: AVG 0.329506 MAX 0.359258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25483.9 LOAD: AVG 0.329506 MAX 0.359258 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25483.9 LOAD: AVG 0.329506 MAX 0.34898 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25483.9 LDB: =============== DONE WITH MIGRATION ================ 25483.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41316500 -214.855 -399.423 28.6554 -399.423 425.486 -79.0445 28.6554 -79.0445 40.3215 GPRESSURE: 41316500 -350.077 -237.751 -21.3987 -237.018 481.752 -141.204 321.277 48.2977 146.441 PRESSAVG: 41316500 -52.1092 28.5183 25.7202 28.5183 33.3188 -78.9031 25.7202 -78.9031 12.877 GPRESSAVG: 41316500 -52.2246 27.129 25.5067 28.1743 33.8829 -78.9205 25.2895 -79.6732 13.2192 TIMING: 41316500 CPU: 25485.2, 0.00960258/step Wall: 25485.2, 0.00960258/step, 23.1622 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41316500 1856.0912 10484.9930 6892.5604 83.3277 -81394.1867 628.6746 0.0000 0.0000 24702.2486 -36746.2913 313.9194 -61448.5398 -36569.3969 311.3651 83.6507 92.7054 350682.2184 -1.9712 -1.7075 PRESSURE: 41317000 269.31 607.563 -62.2945 607.563 -178.616 191.035 -62.2945 191.035 -520.654 GPRESSURE: 41317000 321.476 685.856 -148.599 633.576 -68.359 261.4 -34.0986 221.982 -546.852 PRESSAVG: 41317000 -64.2594 34.799 46.8827 34.799 56.9065 -6.45731 46.8827 -6.45731 -22.9748 GPRESSAVG: 41317000 -63.0613 34.853 45.2663 34.9826 56.8629 -6.34278 46.4222 -7.18258 -24.2981 TIMING: 41317000 CPU: 25490, 0.0096357/step Wall: 25490, 0.0096357/step, 23.2408 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41317000 1953.8842 10278.4205 6868.8609 102.7722 -81093.4983 490.0574 0.0000 0.0000 24428.9005 -36970.6024 310.4456 -61399.5030 -36786.5404 310.8334 -143.3200 -97.9118 350394.5591 -10.1092 -10.1655 PRESSURE: 41317500 174.962 -198.116 -329.408 -198.116 584.417 -196.233 -329.408 -196.233 -461.528 GPRESSURE: 41317500 203.102 -117.052 -317.194 -194.159 529.839 -238.217 -372.918 -108.502 -258.88 PRESSAVG: 41317500 -3.35432 17.3628 24.6545 17.3628 21.5231 10.6293 24.6545 10.6293 -12.5771 GPRESSAVG: 41317500 -3.87076 19.217 24.1468 17.5317 21.486 10.0094 25.835 11.5224 -14.4037 TIMING: 41317500 CPU: 25494.8, 0.00961226/step Wall: 25494.8, 0.00961226/step, 23.1829 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41317500 1922.2220 10451.2779 6909.9603 90.9600 -80960.6988 477.0488 0.0000 0.0000 24400.1018 -36709.1281 310.0797 -61109.2299 -36528.8459 311.0123 99.2840 158.0203 350235.3488 1.8639 1.0705 LDB: ============= START OF LOAD BALANCING ============== 25498.9 LDB: ============== END OF LOAD BALANCING =============== 25498.9 LDB: =============== DONE WITH MIGRATION ================ 25498.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25499.3 LDB: Largest compute 78 load 0.045305 is 13.8% of average load 0.328813 LDB: Average compute 0.012414 is 3.8% of average load 0.328813 LDB: TIME 25499.3 LOAD: AVG 0.328813 MAX 0.352159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25499.3 LOAD: AVG 0.328813 MAX 0.352159 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25499.3 LOAD: AVG 0.328813 MAX 0.347983 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25499.3 LDB: =============== DONE WITH MIGRATION ================ 25499.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41318000 507.24 -58.7692 -56.4668 -58.7692 -25.4993 -368.133 -56.4668 -368.133 653.413 GPRESSURE: 41318000 533.285 -79.7539 -72.0551 22.6078 64.2514 -318.546 26.116 -403.612 647.995 PRESSAVG: 41318000 -51.2101 -48.4476 62.3536 -48.4476 -16.0061 -18.9221 62.3536 -18.9221 -11.4855 GPRESSAVG: 41318000 -50.4736 -46.2285 64.7582 -48.4244 -17.1717 -17.8207 61.5271 -20.8292 -12.491 TIMING: 41318000 CPU: 25499.6, 0.00961361/step Wall: 25499.6, 0.00961361/step, 23.1848 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41318000 1970.3790 10419.1632 6887.9323 88.2464 -81641.3682 908.8040 0.0000 0.0000 24518.8161 -36848.0272 311.5883 -61366.8433 -36672.9135 311.5434 378.3845 415.1770 351354.4755 -26.2339 -26.7121 PRESSURE: 41318500 75.3054 62.9108 108.904 62.9108 -190.834 -249.172 108.904 -249.172 -687.892 GPRESSURE: 41318500 65.4954 114.951 36.0755 94.108 -174.191 -365.353 58.9512 -242.475 -648.42 PRESSAVG: 41318500 -2.20497 0.605025 60.2917 0.605025 53.4464 -31.0312 60.2917 -31.0312 -8.3403 GPRESSAVG: 41318500 -3.40348 -0.796728 60.1427 2.89527 54.9781 -30.8821 61.8992 -31.5877 -9.3147 TIMING: 41318500 CPU: 25504.4, 0.00968136/step Wall: 25504.4, 0.00968136/step, 23.3469 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41318500 1891.6156 10497.3869 6843.6652 100.6048 -81424.3018 640.4941 0.0000 0.0000 24595.6602 -36854.8750 312.5649 -61450.5352 -36680.1528 311.9057 -267.8069 -252.3717 350919.3696 14.3004 14.0867 PRESSURE: 41319000 -309.396 122.496 41.9907 122.496 562.295 118.151 41.9907 118.151 158.516 GPRESSURE: 41319000 -106.261 45.9957 117.86 86.2655 455.626 49.1156 79.2656 106.307 67.6864 PRESSAVG: 41319000 3.74693 53.0728 35.3376 53.0728 -36.9267 56.2357 35.3376 56.2357 -32.8465 GPRESSAVG: 41319000 3.72068 53.8075 35.3799 51.5854 -39.1411 55.6587 34.8796 56.8939 -30.8595 TIMING: 41319000 CPU: 25509.3, 0.00969532/step Wall: 25509.3, 0.00969532/step, 23.3792 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41319000 1948.6262 10556.4833 6891.1947 96.9658 -81555.2027 594.0247 0.0000 0.0000 24364.7428 -37103.1653 309.6303 -61467.9080 -36931.8061 310.3241 137.1383 139.0170 350252.3803 -22.0088 -22.0933 LDB: ============= START OF LOAD BALANCING ============== 25514.4 LDB: ============== END OF LOAD BALANCING =============== 25514.4 LDB: =============== DONE WITH MIGRATION ================ 25514.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25514.8 LDB: Largest compute 2667 load 0.041538 is 12.6% of average load 0.329027 LDB: Average compute 0.012440 is 3.8% of average load 0.329027 LDB: TIME 25514.8 LOAD: AVG 0.329027 MAX 0.350124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25514.8 LOAD: AVG 0.329027 MAX 0.350124 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25514.8 LOAD: AVG 0.329027 MAX 0.348539 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25514.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25514.8 PRESSURE: 41319500 388.37 163.162 -285.6 163.162 -164.727 -99.3148 -285.6 -99.3148 -107.376 GPRESSURE: 41319500 432.038 230.654 -253.231 166.362 -140.496 -101.213 -160.269 -94.3094 -25.2129 PRESSAVG: 41319500 -48.325 7.33968 61.5553 7.33968 13.3103 15.6312 61.5553 15.6312 -4.92448 GPRESSAVG: 41319500 -47.1095 7.82599 62.7417 8.24112 12.8549 15.427 61.25 15.9023 -6.175 TIMING: 41319500 CPU: 25514.1, 0.00973356/step Wall: 25514.1, 0.00973356/step, 23.47 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41319500 1900.9268 10267.6903 6913.8147 91.3941 -81544.2375 661.3208 0.0000 0.0000 24467.9761 -37241.1145 310.9422 -61709.0907 -37071.8480 310.1988 38.7558 88.7763 349522.0781 -13.3130 -13.4765 WRITING COORDINATES TO DCD FILE AT STEP 41320000 WRITING COORDINATES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41320000 -551.625 109.428 204.374 109.428 -99.8281 -299.215 204.374 -299.215 417.003 GPRESSURE: 41320000 -460.661 61.7629 249.992 124.191 -25.3693 -218.762 160.907 -267.593 297.807 PRESSAVG: 41320000 -66.6047 56.3265 -12.932 56.3265 48.3465 -28.1013 -12.932 -28.1013 -11.7444 GPRESSAVG: 41320000 -69.5463 53.5882 -14.5773 55.6213 48.7896 -27.7517 -13.7114 -27.9505 -11.2626 TIMING: 41320000 CPU: 25519, 0.00965426/step Wall: 25519, 0.00965426/step, 23.2775 hours remaining, 3914.648438 MB of memory 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 1926.7222 10350.4144 6916.8141 103.4310 -81380.6439 667.0980 0.0000 0.0000 24339.6394 -37076.5248 309.3113 -61416.1643 -36902.2560 310.3582 -78.1503 -62.7412 350201.0779 -10.0009 -10.6731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41320000 WRITING VELOCITIES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41320500 -49.4223 378.727 -142.487 378.727 -89.6071 -157.249 -142.487 -157.249 160.581 GPRESSURE: 41320500 -70.397 515.505 -249.968 424.837 -8.74208 -162.123 25.0684 -47.4311 154.055 PRESSAVG: 41320500 -26.3002 22.0701 -0.15875 22.0701 -8.98445 -68.2719 -0.15875 -68.2719 -7.48404 GPRESSAVG: 41320500 -27.594 23.1824 0.114467 21.0255 -10.5388 -66.5527 -1.23771 -70.4788 -9.4553 TIMING: 41320500 CPU: 25523.8, 0.00961645/step Wall: 25523.8, 0.00961645/step, 23.185 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41320500 1899.7994 10382.1668 6893.6667 89.1555 -81579.5467 784.6408 0.0000 0.0000 24406.3396 -37123.7779 310.1589 -61530.1175 -36943.9170 309.7374 7.1839 24.9720 351975.3814 -14.2562 -15.8627 LDB: ============= START OF LOAD BALANCING ============== 25529.8 LDB: ============== END OF LOAD BALANCING =============== 25529.8 LDB: =============== DONE WITH MIGRATION ================ 25529.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25530.2 LDB: Largest compute 78 load 0.045765 is 13.9% of average load 0.328076 LDB: Average compute 0.012439 is 3.8% of average load 0.328076 LDB: TIME 25530.2 LOAD: AVG 0.328076 MAX 0.350833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25530.2 LOAD: AVG 0.328076 MAX 0.350833 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25530.2 LOAD: AVG 0.328076 MAX 0.347499 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25530.2 LDB: =============== DONE WITH MIGRATION ================ 25530.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41321000 48.0759 31.8411 -192.43 31.8411 93.2966 257.914 -192.43 257.914 240.216 GPRESSURE: 41321000 82.5682 -138.895 -320.57 -2.42345 104.438 242.191 -176.422 240.037 224.864 PRESSAVG: 41321000 -91.7916 55.1996 -17.5449 55.1996 36.618 -27.2521 -17.5449 -27.2521 27.7811 GPRESSAVG: 41321000 -91.427 56.7769 -16.8418 56.3069 36.3042 -25.3984 -20.8729 -26.6612 28.4034 TIMING: 41321000 CPU: 25528.6, 0.00965902/step Wall: 25528.6, 0.00965902/step, 23.2863 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41321000 1879.2669 10415.8364 6890.2171 96.0535 -81791.7228 821.4151 0.0000 0.0000 24372.0890 -37316.8448 309.7237 -61688.9338 -37138.7563 309.4960 127.1963 137.2899 350617.4305 -9.1308 -8.9064 PRESSURE: 41321500 106.042 20.7961 93.3158 20.7961 -68.6811 99.6617 93.3158 99.6617 -164.202 GPRESSURE: 41321500 30.8126 68.0359 221.639 -176.309 -108.247 8.65834 90.0974 230.732 0.820872 PRESSAVG: 41321500 -34.2716 25.2445 -60.4396 25.2445 39.3572 -1.53868 -60.4396 -1.53868 0.631864 GPRESSAVG: 41321500 -33.8729 25.643 -59.4883 24.4545 38.5542 -2.71098 -59.2202 0.226733 1.52743 TIMING: 41321500 CPU: 25533.4, 0.00961753/step Wall: 25533.4, 0.00961753/step, 23.1849 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41321500 1890.6576 10374.0308 6838.0968 78.6535 -81740.7134 718.5281 0.0000 0.0000 24379.9447 -37460.8019 309.8235 -61840.7466 -37280.7268 308.9387 -42.2804 -25.5378 349614.4009 1.9058 2.0696 PRESSURE: 41322000 -171.949 -165.159 -83.8557 -165.159 352.6 -1.72991 -83.8557 -1.72991 54.6155 GPRESSURE: 41322000 -70.903 -154.387 -109.132 -235.426 346.125 -50.3099 5.73458 -47.7901 42.7709 PRESSAVG: 41322000 -13.0309 71.6737 -38.2993 71.6737 -0.752259 2.03005 -38.2993 2.03005 8.47172 GPRESSAVG: 41322000 -13.8933 72.8864 -38.1398 72.9359 1.22564 3.53662 -39.4484 2.04157 8.51899 TIMING: 41322000 CPU: 25538.2, 0.00960937/step Wall: 25538.2, 0.00960937/step, 23.1639 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41322000 1900.8055 10268.9619 6868.0726 88.8437 -81521.5815 616.1012 0.0000 0.0000 24491.2111 -37287.5855 311.2375 -61778.7966 -37110.9261 308.7001 78.4223 105.9977 350670.6514 -1.7705 -1.3829 PRESSURE: 41322500 -21.4683 -15.9152 -447.475 -15.9152 -252.18 428.11 -447.475 428.11 245.965 GPRESSURE: 41322500 106.476 122.885 -514.154 -36.5507 -225.314 333.666 -441.114 334.785 171.272 PRESSAVG: 41322500 35.2825 0.817413 -87.9199 0.817413 31.9088 16.5829 -87.9199 16.5829 -0.603154 GPRESSAVG: 41322500 37.0125 0.514916 -88.1786 -0.138985 31.9307 16.0671 -89.2338 15.7124 -3.11994 TIMING: 41322500 CPU: 25543.1, 0.0096856/step Wall: 25543.1, 0.00968559/step, 23.3463 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41322500 1891.9093 10439.5144 6835.9262 94.9084 -81208.4686 423.9512 0.0000 0.0000 24183.8970 -37338.3620 307.3321 -61522.2590 -37163.4590 309.2838 -9.2275 17.4781 351695.6834 22.1960 21.9411 LDB: ============= START OF LOAD BALANCING ============== 25545.3 LDB: ============== END OF LOAD BALANCING =============== 25545.3 LDB: =============== DONE WITH MIGRATION ================ 25545.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25545.6 LDB: Largest compute 100 load 0.045425 is 13.8% of average load 0.328841 LDB: Average compute 0.012429 is 3.8% of average load 0.328841 LDB: TIME 25545.6 LOAD: AVG 0.328841 MAX 0.352847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25545.6 LOAD: AVG 0.328841 MAX 0.352847 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25545.6 LOAD: AVG 0.328841 MAX 0.348329 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25545.6 LDB: =============== DONE WITH MIGRATION ================ 25545.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41323000 -734.559 -127.942 13.7254 -127.942 -469.639 132.785 13.7254 132.785 -173.997 GPRESSURE: 41323000 -578.357 -15.5942 137.165 -280.611 -599.493 165.576 -108.987 227.267 -147.1 PRESSAVG: 41323000 -75.0828 46.8856 -74.7295 46.8856 74.0468 -31.1134 -74.7295 -31.1134 41.6391 GPRESSAVG: 41323000 -74.4373 47.4997 -73.5128 47.5572 74.3168 -30.8251 -73.413 -27.5013 40.5553 TIMING: 41323000 CPU: 25547.9, 0.00958354/step Wall: 25547.9, 0.00958354/step, 23.099 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41323000 1931.6291 10473.8106 6836.6764 91.3477 -81644.2535 664.1805 0.0000 0.0000 24542.9473 -37103.6619 311.8950 -61646.6092 -36911.8495 310.2970 -459.3980 -441.6499 350462.3683 13.5344 13.4783 PRESSURE: 41323500 -316.251 -42.9839 -273.465 -42.9839 -78.4215 252.419 -273.465 252.419 -198.725 GPRESSURE: 41323500 -252.062 64.7285 -244.887 19.9581 -113.607 226.347 -321.692 383.111 -245.623 PRESSAVG: 41323500 49.5846 16.2806 -63.3546 16.2806 -2.77417 40.8612 -63.3546 40.8612 49.7704 GPRESSAVG: 41323500 49.7932 15.1949 -63.0123 14.8042 -3.0276 39.5364 -62.3658 38.4684 47.9879 TIMING: 41323500 CPU: 25552.6, 0.00957094/step Wall: 25552.6, 0.00957094/step, 23.0673 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41323500 1926.0951 10441.8357 6944.1540 88.4201 -81653.6323 569.2176 0.0000 0.0000 24312.4568 -37371.4531 308.9659 -61683.9099 -37188.2931 310.1993 -197.7993 -203.7641 348720.9621 32.1936 31.5845 PRESSURE: 41324000 -25.6478 16.8627 77.968 16.8627 -295.453 -312.229 77.968 -312.229 155.325 GPRESSURE: 41324000 169.872 -0.956203 181.422 78.9942 -266.239 -452.99 87.1901 -130.119 49.8973 PRESSAVG: 41324000 -24.5654 22.2522 -71.9099 22.2522 91.8679 -36.3182 -71.9099 -36.3182 0.705185 GPRESSAVG: 41324000 -23.6951 23.6048 -72.3934 20.8778 91.3402 -36.3304 -71.4931 -35.3565 2.22569 TIMING: 41324000 CPU: 25557.4, 0.00959677/step Wall: 25557.4, 0.00959677/step, 23.1282 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41324000 1900.0434 10426.0927 6852.2451 95.3643 -81533.3292 654.5827 0.0000 0.0000 24430.3491 -37174.6519 310.4641 -61605.0010 -36994.3457 310.3965 -55.2586 -15.4897 349960.0230 22.6692 23.2903 LDB: ============= START OF LOAD BALANCING ============== 25560.6 LDB: ============== END OF LOAD BALANCING =============== 25560.6 LDB: =============== DONE WITH MIGRATION ================ 25560.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25561 LDB: Largest compute 100 load 0.043994 is 13.3% of average load 0.330552 LDB: Average compute 0.012452 is 3.8% of average load 0.330552 LDB: TIME 25561 LOAD: AVG 0.330552 MAX 0.35064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25561 LOAD: AVG 0.330552 MAX 0.35064 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25561 LOAD: AVG 0.330552 MAX 0.350226 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25561 LDB: =============== DONE WITH MIGRATION ================ 25561 Info: useSync: 1 useProxySync: 0 PRESSURE: 41324500 -90.3932 119.08 -609.408 119.08 -479.692 300.72 -609.408 300.72 -72.1511 GPRESSURE: 41324500 -11.4955 -8.99497 -692.579 21.4711 -588.873 293.257 -400.013 217.212 -71.4304 PRESSAVG: 41324500 -61.5303 17.7073 -67.7593 17.7073 65.3445 -3.15002 -67.7593 -3.15002 -0.749153 GPRESSAVG: 41324500 -61.3994 17.5173 -67.1077 17.2891 64.5602 -2.52356 -68.3855 -1.31953 -1.61018 TIMING: 41324500 CPU: 25562.2, 0.00961235/step Wall: 25562.2, 0.00961235/step, 23.1644 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41324500 1882.4714 10481.7899 6820.6786 87.6764 -81386.8305 686.4806 0.0000 0.0000 24213.9984 -37213.7353 307.7146 -61427.7338 -37039.4035 309.6741 -214.0787 -223.9331 352474.5848 1.0217 0.5169 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 -985.777 341.923 59.3002 341.923 -98.8081 -180.123 59.3002 -180.123 597.308 GPRESSURE: 41325000 -858.248 147.001 243.343 67.5052 -70.7724 -86.082 170.252 -111.686 466.674 PRESSAVG: 41325000 -30.5589 34.3261 -130.525 34.3261 -20.4889 31.8618 -130.525 31.8618 23.7294 GPRESSAVG: 41325000 -29.1495 34.7504 -129.933 34.4817 -19.5157 32.4904 -129.447 31.2407 23.0353 TIMING: 41325000 CPU: 25567.1, 0.00961726/step Wall: 25567.1, 0.00961726/step, 23.1749 hours remaining, 3914.648438 MB of memory 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 1915.6069 10380.9714 6834.6618 101.3369 -81201.8034 581.5825 0.0000 0.0000 24479.8922 -36907.7517 311.0937 -61387.6439 -36731.4557 310.3841 -162.4257 -154.1154 351188.4067 -9.1061 -8.5433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41325000 PRESSURE: 41325500 -203.026 46.0942 -132.083 46.0942 19.3723 -110.764 -132.083 -110.764 462.645 GPRESSURE: 41325500 -65.8983 -15.6983 -100.833 104.639 -17.5073 -61.2951 -57.668 5.17319 467.752 PRESSAVG: 41325500 -33.5054 -3.02223 -32.8402 -3.02223 17.9513 -23.1672 -32.8402 -23.1672 -42.7088 GPRESSAVG: 41325500 -32.1695 -4.79565 -32.0996 -1.2442 16.5139 -23.1392 -34.8429 -24.3583 -40.9968 TIMING: 41325500 CPU: 25571.9, 0.00968554/step Wall: 25571.9, 0.00968554/step, 23.3381 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41325500 1871.7923 10477.9249 6863.3950 91.7910 -81437.9704 607.8693 0.0000 0.0000 24453.9827 -37071.2152 310.7644 -61525.1979 -36883.0578 310.6202 92.9969 128.1156 351463.3751 -19.4209 -18.8841 LDB: ============= START OF LOAD BALANCING ============== 25576 LDB: ============== END OF LOAD BALANCING =============== 25576 LDB: =============== DONE WITH MIGRATION ================ 25576 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25576.4 LDB: Largest compute 77 load 0.045501 is 13.7% of average load 0.331651 LDB: Average compute 0.012470 is 3.8% of average load 0.331651 LDB: TIME 25576.4 LOAD: AVG 0.331651 MAX 0.351619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25576.4 LOAD: AVG 0.331651 MAX 0.351619 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25576.4 LOAD: AVG 0.331651 MAX 0.351315 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25576.4 LDB: =============== DONE WITH MIGRATION ================ 25576.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41326000 280.394 81.5518 93.5611 81.5518 178.459 -14.6661 93.5611 -14.6661 235.634 GPRESSURE: 41326000 250.585 -22.4394 248.625 28.033 252.322 175.098 -28.5197 -25.8254 283.796 PRESSAVG: 41326000 -18.2759 28.7001 -4.60905 28.7001 65.8421 -52.6385 -4.60905 -52.6385 -0.568444 GPRESSAVG: 41326000 -18.042 29.5875 -5.06904 28.4781 64.6154 -53.5488 -4.41826 -50.6185 1.94156 TIMING: 41326000 CPU: 25576.7, 0.00962519/step Wall: 25576.7, 0.00962519/step, 23.1914 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41326000 1932.0087 10345.3036 6903.0209 88.0275 -81780.5090 783.3650 0.0000 0.0000 24455.7738 -37273.0093 310.7872 -61728.7831 -37097.8329 310.5374 231.4958 262.2343 349865.2070 15.6659 16.1717 PRESSURE: 41326500 285.525 50.3417 -24.8327 50.3417 -338.515 91.2752 -24.8327 91.2752 314.413 GPRESSURE: 41326500 313.478 -0.486512 -97.6002 91.2499 -372.919 156.245 105.566 296.632 316.474 PRESSAVG: 41326500 -25.2838 -34.3794 -9.80491 -34.3794 17.0005 84.856 -9.80491 84.856 -9.53642 GPRESSAVG: 41326500 -26.4725 -35.3784 -7.73952 -34.0056 17.9771 85.3039 -10.2939 85.4698 -10.024 TIMING: 41326500 CPU: 25581.5, 0.00963671/step Wall: 25581.5, 0.00963671/step, 23.2178 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41326500 1936.5322 10316.4107 6864.3290 82.6971 -81495.2939 493.7298 0.0000 0.0000 24367.0627 -37434.5323 309.6598 -61801.5950 -37243.3179 309.5863 87.1414 85.6778 350380.6984 -5.9399 -6.1731 PRESSURE: 41327000 229.982 -35.806 -36.8703 -35.806 106.662 308.109 -36.8703 308.109 -390.799 GPRESSURE: 41327000 170.885 -46.3857 -147.299 38.5644 106.267 433.205 -96.732 406.652 -288.261 PRESSAVG: 41327000 40.8385 -35.1329 -25.5099 -35.1329 -44.2838 -42.659 -25.5099 -42.659 -24.5238 GPRESSAVG: 41327000 41.9612 -35.5229 -26.7504 -35.3442 -44.2485 -43.9258 -27.1541 -44.8643 -23.4324 TIMING: 41327000 CPU: 25586.3, 0.00956493/step Wall: 25586.3, 0.00956493/step, 23.0435 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41327000 1881.8732 10518.8497 6825.2280 104.8060 -81614.0836 718.9085 0.0000 0.0000 24441.4291 -37122.9891 310.6049 -61564.4182 -36939.5171 309.7323 -18.0516 -3.7030 351554.6573 -9.3230 -8.5732 LDB: ============= START OF LOAD BALANCING ============== 25591.3 LDB: ============== END OF LOAD BALANCING =============== 25591.3 LDB: =============== DONE WITH MIGRATION ================ 25591.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25591.7 LDB: Largest compute 77 load 0.047180 is 14.4% of average load 0.328405 LDB: Average compute 0.012429 is 3.8% of average load 0.328405 LDB: TIME 25591.7 LOAD: AVG 0.328405 MAX 0.353063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25591.7 LOAD: AVG 0.328405 MAX 0.353063 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25591.7 LOAD: AVG 0.328405 MAX 0.347763 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25591.7 LDB: =============== DONE WITH MIGRATION ================ 25591.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41327500 246.73 4.58166 -80.1998 4.58166 -60.2808 318.74 -80.1998 318.74 171.503 GPRESSURE: 41327500 305.395 -123.432 -160.838 -90.2872 -82.5958 160.295 -106.327 298.77 254.404 PRESSAVG: 41327500 6.16384 27.2833 3.12648 27.2833 -58.5366 -6.99719 3.12648 -6.99719 23.352 GPRESSAVG: 41327500 7.77368 27.407 4.2426 28.3164 -58.1757 -5.61027 5.10772 -4.45457 21.0066 TIMING: 41327500 CPU: 25591.1, 0.00954509/step Wall: 25591.1, 0.00954509/step, 22.9944 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41327500 1904.7214 10501.1298 6885.1546 81.9446 -81490.9018 664.1111 0.0000 0.0000 24357.8360 -37096.0044 309.5425 -61453.8404 -36923.4358 309.8187 119.3174 159.0676 350243.6443 -9.6736 -9.7985 PRESSURE: 41328000 58.0533 -155.658 508.27 -155.658 -94.7564 154.636 508.27 154.636 -151.598 GPRESSURE: 41328000 40.5629 -84.7081 532.29 -97.9996 -27.5269 113.374 384.467 233.691 -79.5457 PRESSAVG: 41328000 23.3447 -19.0239 -8.23523 -19.0239 16.1427 -21.5784 -8.23523 -21.5784 0.52424 GPRESSAVG: 41328000 22.7123 -18.8808 -7.86211 -19.2972 17.1415 -20.6162 -8.19404 -22.2058 0.698073 TIMING: 41328000 CPU: 25595.9, 0.00953794/step Wall: 25595.9, 0.00953794/step, 22.9758 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41328000 1911.2252 10518.1972 6844.5344 76.1068 -81382.7340 538.4180 0.0000 0.0000 24368.7706 -37125.4818 309.6815 -61494.2524 -36944.0763 309.6670 -62.7669 -22.1699 350857.1362 13.3372 13.5173 PRESSURE: 41328500 524.463 324.513 -423.586 324.513 -385.193 -239.329 -423.586 -239.329 39.7815 GPRESSURE: 41328500 405.261 253.131 -413.276 297.564 -142.359 -384.305 -398.863 -255.134 26.1791 PRESSAVG: 41328500 24.9407 -6.08861 2.06194 -6.08861 3.23121 0.298282 2.06194 0.298282 2.74202 GPRESSAVG: 41328500 25.8411 -5.92121 2.24065 -7.08959 3.98007 1.02601 2.13643 -1.48803 1.97617 TIMING: 41328500 CPU: 25600.6, 0.00953971/step Wall: 25600.6, 0.00953971/step, 22.9788 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41328500 1908.7807 10469.5892 6899.9781 87.4976 -81428.3069 639.7067 0.0000 0.0000 24382.9712 -37039.7834 309.8620 -61422.7546 -36867.1044 310.0519 59.6840 96.3603 350710.9580 10.3046 10.5991 LDB: ============= START OF LOAD BALANCING ============== 25606.6 LDB: ============== END OF LOAD BALANCING =============== 25606.6 LDB: =============== DONE WITH MIGRATION ================ 25606.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25607 LDB: Largest compute 77 load 0.043260 is 13.1% of average load 0.329108 LDB: Average compute 0.012475 is 3.8% of average load 0.329108 LDB: TIME 25607 LOAD: AVG 0.329108 MAX 0.37036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25607 LOAD: AVG 0.329108 MAX 0.37036 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25607 LOAD: AVG 0.329108 MAX 0.348635 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25607 LDB: =============== DONE WITH MIGRATION ================ 25607.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41329000 478.238 -355.962 108.934 -355.962 42.193 477.736 108.934 477.736 23.8801 GPRESSURE: 41329000 416.816 -379.382 282.724 -393.301 33.7495 462.863 -45.242 454.424 118.529 PRESSAVG: 41329000 26.5333 -19.8647 42.4096 -19.8647 -22.2025 0.225452 42.4096 0.225452 -4.83948 GPRESSAVG: 41329000 25.7183 -21.8563 43.117 -20.5989 -23.4029 0.0505996 41.0018 -0.158795 -4.25495 TIMING: 41329000 CPU: 25605.5, 0.00965923/step Wall: 25605.5, 0.00965923/step, 23.2653 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41329000 1928.9382 10430.0892 6941.6600 95.5107 -81695.3470 807.8122 0.0000 0.0000 24420.0698 -37071.2669 310.3334 -61491.3367 -36891.5513 311.0266 181.4370 189.6983 348700.7479 -0.1696 -0.6465 PRESSURE: 41329500 545.619 -343.024 -33.8595 -343.024 272.648 48.8942 -33.8595 48.8942 -462.622 GPRESSURE: 41329500 520.146 -410.1 41.7193 -176.089 247.266 149.615 25.1331 10.3943 -425.57 PRESSAVG: 41329500 -18.0426 -31.2339 -78.4911 -31.2339 -12.3185 -27.4972 -78.4911 -27.4972 -1.55911 GPRESSAVG: 41329500 -17.5412 -28.9212 -79.2789 -29.3693 -12.4727 -28.5759 -77.5882 -25.7272 -2.11133 TIMING: 41329500 CPU: 25610.3, 0.00965068/step Wall: 25610.3, 0.00965068/step, 23.2434 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41329500 1901.6280 10432.2040 6879.4942 93.4403 -81273.5216 667.6211 0.0000 0.0000 24354.0092 -36945.1249 309.4939 -61299.1340 -36758.3970 310.1123 118.5482 113.9471 351471.5251 -10.6401 -10.7084 PRESSURE: 41330000 -101.293 67.1414 67.3933 67.1414 -544.709 7.96236 67.3933 7.96236 -281.311 GPRESSURE: 41330000 -325.255 71.8357 129.449 -34.0254 -222.233 82.4655 39.1597 56.7317 -271.293 PRESSAVG: 41330000 -8.70027 3.39201 -13.6164 3.39201 29.1239 3.95931 -13.6164 3.95931 13.8643 GPRESSAVG: 41330000 -7.18815 3.41726 -13.5637 1.84674 30.0765 4.43886 -14.6677 3.45294 13.7688 TIMING: 41330000 CPU: 25615.1, 0.00963496/step Wall: 25615.1, 0.00963496/step, 23.2042 hours remaining, 3914.648438 MB of memory 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 1840.9023 10427.4580 6867.4914 87.0204 -81154.1399 576.9416 0.0000 0.0000 24556.6375 -36797.6886 312.0689 -61354.3262 -36617.3033 311.0449 -309.1042 -272.9269 351588.4777 11.4293 12.2190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41330000 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: 41330500 -240.256 150.536 16.7954 150.536 -756.785 323.603 16.7954 323.603 204.021 GPRESSURE: 41330500 -312.855 135.819 0.119608 141.816 -624.603 307.006 122.145 246.698 172.359 PRESSAVG: 41330500 -21.3464 10.9842 -24.2288 10.9842 -2.67888 15.9262 -24.2288 15.9262 7.24115 GPRESSAVG: 41330500 -22.2068 11.2094 -24.576 13.445 -0.758633 15.5648 -27.0144 16.1899 7.63149 TIMING: 41330500 CPU: 25619.9, 0.00962629/step Wall: 25619.9, 0.00962629/step, 23.182 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41330500 1883.4801 10598.2818 6875.1206 103.7866 -81380.2348 565.4606 0.0000 0.0000 24376.3076 -36977.7975 309.7773 -61354.1051 -36805.3004 311.0693 -264.3400 -255.0331 351079.1384 -5.5947 -5.1113 LDB: ============= START OF LOAD BALANCING ============== 25622.1 LDB: ============== END OF LOAD BALANCING =============== 25622.1 LDB: =============== DONE WITH MIGRATION ================ 25622.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25622.5 LDB: Largest compute 109 load 0.042753 is 13.0% of average load 0.328867 LDB: Average compute 0.012429 is 3.8% of average load 0.328867 LDB: TIME 25622.5 LOAD: AVG 0.328867 MAX 0.354769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25622.5 LOAD: AVG 0.328867 MAX 0.354769 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25622.5 LOAD: AVG 0.328867 MAX 0.348389 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25622.5 LDB: =============== DONE WITH MIGRATION ================ 25622.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41331000 468.063 60.8171 -147.398 60.8171 -187.878 322.949 -147.398 322.949 -182.286 GPRESSURE: 41331000 547.576 -73.527 -210.612 50.3363 -276.44 353.794 -111.131 332.613 -126.492 PRESSAVG: 41331000 62.2616 32.7026 27.1301 32.7026 -49.019 45.0121 27.1301 45.0121 -18.259 GPRESSAVG: 41331000 62.4702 31.9873 28.4092 32.108 -48.9906 44.9166 27.3549 42.7802 -18.4031 TIMING: 41331000 CPU: 25624.8, 0.00969683/step Wall: 25624.8, 0.00969683/step, 23.3505 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41331000 1877.4758 10556.8947 6928.9750 96.4801 -81476.6987 683.0545 0.0000 0.0000 24136.9280 -37196.8905 306.7352 -61333.8185 -37018.8169 309.0161 32.6329 48.2145 351803.7599 -1.6721 -1.6412 PRESSURE: 41331500 579.84 218.919 173.356 218.919 267.56 42.3896 173.356 42.3896 11.8948 GPRESSURE: 41331500 723.332 111.567 -76.2935 275.087 243.044 105.152 56.9307 -102.157 -21.7474 PRESSAVG: 41331500 -23.1511 53.23 72.9354 53.23 21.2018 32.2765 72.9354 32.2765 10.7679 GPRESSAVG: 41331500 -21.6889 51.6957 72.0261 52.5979 19.8592 30.7054 73.725 31.7076 10.1545 TIMING: 41331500 CPU: 25629.6, 0.00962103/step Wall: 25629.6, 0.00962103/step, 23.1666 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41331500 1906.3707 10494.0037 6830.4932 89.0660 -81637.1110 643.2325 0.0000 0.0000 24267.6056 -37406.3394 308.3959 -61673.9450 -37231.7816 309.1391 286.4318 314.8762 349787.0711 2.9396 2.7750 PRESSURE: 41332000 50.0657 -200.948 -167.835 -200.948 -373.12 36.5118 -167.835 36.5118 -166.5 GPRESSURE: 41332000 -36.5435 -277.567 -342.353 -197.293 -266.105 216.21 -199.248 -16.7569 -111.685 PRESSAVG: 41332000 -22.1964 -75.0426 4.49069 -75.0426 18.0485 21.2331 4.49069 21.2331 -3.53389 GPRESSAVG: 41332000 -22.3714 -74.2411 5.12236 -75.3396 18.4528 18.8786 3.66947 21.8253 -5.09888 TIMING: 41332000 CPU: 25634.4, 0.00961004/step Wall: 25634.4, 0.00961004/step, 23.1388 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41332000 1915.6452 10591.9429 6846.9907 90.5508 -81619.1376 665.7586 0.0000 0.0000 24388.7500 -37119.4994 309.9354 -61508.2493 -36940.2196 308.8387 -163.1847 -138.1111 349852.3582 -2.5606 -3.0058 LDB: ============= START OF LOAD BALANCING ============== 25637.5 LDB: ============== END OF LOAD BALANCING =============== 25637.5 LDB: =============== DONE WITH MIGRATION ================ 25637.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25637.9 LDB: Largest compute 77 load 0.042209 is 12.8% of average load 0.329371 LDB: Average compute 0.012437 is 3.8% of average load 0.329371 LDB: TIME 25637.9 LOAD: AVG 0.329371 MAX 0.352461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25637.9 LOAD: AVG 0.329371 MAX 0.352461 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25637.9 LOAD: AVG 0.329371 MAX 0.348852 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25637.9 LDB: =============== DONE WITH MIGRATION ================ 25637.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41332500 -88.1032 410.672 172.536 410.672 -281.076 185.44 172.536 185.44 -342.466 GPRESSURE: 41332500 -230.946 269.9 40.1841 410.032 -30.7673 169.236 55.1088 38.168 -423.742 PRESSAVG: 41332500 -18.4651 -23.4913 -67.894 -23.4913 0.296306 52.5093 -67.894 52.5093 25.9201 GPRESSAVG: 41332500 -19.8953 -23.5749 -68.0413 -24.6714 1.09806 52.3778 -67.7307 52.5852 27.1965 TIMING: 41332500 CPU: 25639.2, 0.00966979/step Wall: 25639.2, 0.00966979/step, 23.2814 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41332500 1905.3580 10320.6064 6859.0345 81.0793 -81531.8260 391.0785 0.0000 0.0000 24426.5628 -37548.1065 310.4159 -61974.6693 -37359.8187 308.7739 -237.2154 -228.4852 351249.3798 2.5838 2.7998 PRESSURE: 41333000 146.506 362.214 -69.361 362.214 175.679 -66.8123 -69.361 -66.8123 -246.788 GPRESSURE: 41333000 239.252 130.803 -66.2785 242.986 148.036 -206.704 7.73141 16.3928 -235.656 PRESSAVG: 41333000 -28.5333 39.4176 -12.5112 39.4176 -4.4483 26.4077 -12.5112 26.4077 -22.8064 GPRESSAVG: 41333000 -29.3078 39.9021 -11.4229 38.8975 -3.74986 27.4938 -15.622 26.4034 -24.5126 TIMING: 41333000 CPU: 25644, 0.00962889/step Wall: 25644, 0.00962889/step, 23.1815 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41333000 1871.2332 10345.4730 6810.4883 98.2465 -81831.2196 762.0013 0.0000 0.0000 24251.6835 -37692.0937 308.1936 -61943.7773 -37512.1788 307.7590 25.1324 50.5440 350173.7953 -18.5960 -19.1901 PRESSURE: 41333500 310.074 112.235 -91.2565 112.235 -71.0036 -0.320763 -91.2565 -0.320763 -311.956 GPRESSURE: 41333500 155.472 -64.1104 -31.1974 279.081 51.3228 20.8138 -94.4702 99.2291 -249.379 PRESSAVG: 41333500 -3.60946 14.7987 -45.2786 14.7987 12.6138 6.27393 -45.2786 6.27393 7.46476 GPRESSAVG: 41333500 -3.48097 16.296 -47.4586 15.359 12.9701 4.5795 -46.5854 5.72433 7.1537 TIMING: 41333500 CPU: 25648.8, 0.00963024/step Wall: 25648.8, 0.00963024/step, 23.1835 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41333500 1946.2339 10378.7698 6836.4822 93.9746 -81211.9770 471.4082 0.0000 0.0000 24375.2932 -37109.8150 309.7644 -61485.1082 -36938.6470 308.6995 -24.2953 -14.1946 350368.6116 5.4897 5.5476 LDB: ============= START OF LOAD BALANCING ============== 25652.9 LDB: ============== END OF LOAD BALANCING =============== 25652.9 LDB: =============== DONE WITH MIGRATION ================ 25652.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25653.3 LDB: Largest compute 113 load 0.047707 is 14.4% of average load 0.330726 LDB: Average compute 0.012473 is 3.8% of average load 0.330726 LDB: TIME 25653.3 LOAD: AVG 0.330726 MAX 0.355812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25653.3 LOAD: AVG 0.330726 MAX 0.355812 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25653.3 LOAD: AVG 0.330726 MAX 0.349969 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25653.3 LDB: =============== DONE WITH MIGRATION ================ 25653.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41334000 -663.841 196.307 28.6804 196.307 -68.4161 -327.269 28.6804 -327.269 -23.1545 GPRESSURE: 41334000 -669.565 117.091 16.691 61.4517 120.739 -356.445 -165.338 -209.492 -137.053 PRESSAVG: 41334000 11.1318 19.3524 -22.4804 19.3524 8.74032 -0.793976 -22.4804 -0.793976 -12.5557 GPRESSAVG: 41334000 9.98074 19.3013 -19.5517 18.6729 10.1745 -0.777737 -22.1601 0.308539 -12.4501 TIMING: 41334000 CPU: 25653.6, 0.00958652/step Wall: 25653.6, 0.00958652/step, 23.0769 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41334000 1910.4805 10474.4868 6912.4047 90.6462 -81648.8703 732.0668 0.0000 0.0000 24348.9786 -37179.8069 309.4300 -61528.7854 -37003.6409 309.8144 -251.8039 -228.6265 351130.8323 2.4388 2.5684 PRESSURE: 41334500 -334.694 109.538 78.9269 109.538 -36.8624 410.339 78.9269 410.339 -489.868 GPRESSURE: 41334500 -305.41 113.135 203.522 46.8562 -134.407 511.835 143.152 384.237 -368.435 PRESSAVG: 41334500 17.9026 -35.136 -36.3296 -35.136 -55.3829 46.9996 -36.3296 46.9996 12.4096 GPRESSAVG: 41334500 16.8683 -33.6017 -35.3374 -35.3515 -52.726 49.2768 -36.7796 47.5474 14.8215 TIMING: 41334500 CPU: 25658.5, 0.00964954/step Wall: 25658.5, 0.00964954/step, 23.2273 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41334500 1904.1833 10322.6064 6867.0123 88.8156 -81360.9565 486.5425 0.0000 0.0000 24416.9225 -37274.8741 310.2934 -61691.7966 -37100.8696 310.2329 -287.1415 -269.4171 351408.6971 -8.3569 -7.0121 PRESSURE: 41335000 -112.461 150.73 168.166 150.73 265.655 174.473 168.166 174.473 -317.747 GPRESSURE: 41335000 -112.911 372.868 108.786 142.305 240.841 151.928 51.3955 39.5863 -299.742 PRESSAVG: 41335000 9.34003 -83.2339 -24.265 -83.2339 12.5411 35.4256 -24.265 35.4256 41.8017 GPRESSAVG: 41335000 8.24539 -81.6274 -25.2937 -82.713 9.82847 33.1643 -25.2953 35.605 43.1454 TIMING: 41335000 CPU: 25663.2, 0.00958069/step Wall: 25663.2, 0.00958069/step, 23.0602 hours remaining, 3914.648438 MB of memory 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 1918.6769 10286.0072 6890.1155 88.1323 -81404.2308 707.5970 0.0000 0.0000 24460.9053 -37052.7966 310.8524 -61513.7019 -36877.8596 310.4578 -54.8511 -57.2707 349976.9556 21.2276 20.4064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41335000 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 LDB: ============= START OF LOAD BALANCING ============== 25668.3 LDB: ============== END OF LOAD BALANCING =============== 25668.3 LDB: =============== DONE WITH MIGRATION ================ 25668.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25668.7 LDB: Largest compute 2466 load 0.042023 is 12.7% of average load 0.329596 LDB: Average compute 0.012431 is 3.8% of average load 0.329596 LDB: TIME 25668.7 LOAD: AVG 0.329596 MAX 0.356671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25668.7 LOAD: AVG 0.329596 MAX 0.356671 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25668.7 LOAD: AVG 0.329596 MAX 0.349183 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25668.7 LDB: =============== DONE WITH MIGRATION ================ 25668.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41335500 174.281 -134.795 -44.9645 -134.795 140.664 41.1212 -44.9645 41.1212 8.29892 GPRESSURE: 41335500 72.0679 71.3127 -139.708 -187.24 384.71 38.2651 -91.84 -47.7053 -35.4808 PRESSAVG: 41335500 -26.8333 14.6489 4.55373 14.6489 41.6176 18.3687 4.55373 18.3687 -2.73998 GPRESSAVG: 41335500 -27.7267 15.6909 5.55392 11.6637 41.6959 19.4995 5.54173 16.7378 -4.00604 TIMING: 41335500 CPU: 25668, 0.00960542/step Wall: 25668, 0.00960541/step, 23.1184 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41335500 1815.9918 10547.3924 6858.7337 94.0594 -81326.0042 520.5984 0.0000 0.0000 24731.7056 -36757.5229 314.2937 -61489.2286 -36583.3300 310.8392 107.7477 140.4325 350958.7842 4.0148 3.3211 PRESSURE: 41336000 29.6773 130.591 156.314 130.591 -699.337 231.985 156.314 231.985 -147.263 GPRESSURE: 41336000 -53.6994 -15.2203 120.9 13.0401 -701.112 265.541 218.913 284.085 -118.098 PRESSAVG: 41336000 4.08695 29.1401 21.9257 29.1401 25.0752 7.16434 21.9257 7.16434 -1.18234 GPRESSAVG: 41336000 3.55191 29.1995 20.7126 29.3351 24.1306 6.27976 21.8747 8.7353 -2.17699 TIMING: 41336000 CPU: 25672.9, 0.0097033/step Wall: 25672.9, 0.0097033/step, 23.3526 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41336000 1954.2958 10622.3943 6896.7173 86.9656 -81354.4919 492.3965 0.0000 0.0000 24257.3415 -37044.3809 308.2655 -61301.7224 -36867.4319 311.4887 -272.3076 -290.9697 350528.0373 9.3266 8.5018 PRESSURE: 41336500 282.233 -5.35465 -41.0641 -5.35465 -448.3 -77.1952 -41.0641 -77.1952 60.3092 GPRESSURE: 41336500 226.152 -30.3451 41.1532 -84.2873 -358.541 -182.475 86.7284 -136.447 17.8562 PRESSAVG: 41336500 28.4921 38.624 -12.1605 38.624 16.4767 45.5553 -12.1605 45.5553 0.439082 GPRESSAVG: 41336500 27.195 38.3959 -9.49372 39.3854 17.0325 46.5991 -11.9331 44.0688 1.90951 TIMING: 41336500 CPU: 25677.7, 0.00956851/step Wall: 25677.7, 0.00956851/step, 23.0269 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41336500 1924.9614 10531.3667 6917.7998 88.2142 -81338.4972 563.6911 0.0000 0.0000 24401.2093 -36911.2547 310.0937 -61312.4640 -36737.2878 310.3557 -35.2527 -38.1776 350248.6488 15.1360 15.3790 LDB: ============= START OF LOAD BALANCING ============== 25683.7 LDB: ============== END OF LOAD BALANCING =============== 25683.7 LDB: =============== DONE WITH MIGRATION ================ 25683.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25684.1 LDB: Largest compute 77 load 0.043359 is 13.1% of average load 0.329825 LDB: Average compute 0.012450 is 3.8% of average load 0.329825 LDB: TIME 25684.1 LOAD: AVG 0.329825 MAX 0.350924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25684.1 LOAD: AVG 0.329825 MAX 0.350924 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25684.1 LOAD: AVG 0.329825 MAX 0.348295 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25684.1 LDB: =============== DONE WITH MIGRATION ================ 25684.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41337000 341.818 39.7661 -310.382 39.7661 111.041 -46.0862 -310.382 -46.0862 620.384 GPRESSURE: 41337000 261.631 71.3748 -264.15 26.3092 220.977 67.6493 -190.517 84.4226 658.696 PRESSAVG: 41337000 -58.7735 -11.3158 37.8815 -11.3158 49.0175 75.9011 37.8815 75.9011 11.3776 GPRESSAVG: 41337000 -55.3127 -9.85543 35.1932 -14.6817 47.8235 72.7197 37.4375 75.6636 11.5026 TIMING: 41337000 CPU: 25682.5, 0.00961882/step Wall: 25682.5, 0.00961882/step, 23.1466 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41337000 1973.0249 10478.7664 6910.8768 93.0376 -81621.7737 870.3654 0.0000 0.0000 24448.0719 -36847.6306 310.6893 -61295.7026 -36673.6487 311.5872 357.7476 380.4347 349748.7093 0.5405 1.3378 PRESSURE: 41337500 -26.0534 55.2027 175.889 55.2027 -710.324 -13.7396 175.889 -13.7396 -58.9802 GPRESSURE: 41337500 11.9505 23.6615 232.888 70.5771 -618.978 16.159 224.328 -154.26 -157.456 PRESSAVG: 41337500 -3.61493 17.2421 -4.48523 17.2421 69.5306 -20.8847 -4.48523 -20.8847 4.96368 GPRESSAVG: 41337500 -3.86751 16.8551 -4.31974 19.0639 67.1773 -19.8141 -3.49136 -20.4703 4.8647 TIMING: 41337500 CPU: 25687.3, 0.00959552/step Wall: 25687.3, 0.00959552/step, 23.0892 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41337500 1949.0944 10468.3826 6892.0646 80.1526 -81317.0453 686.9443 0.0000 0.0000 24425.9827 -36814.4241 310.4086 -61240.4068 -36632.4350 311.2799 -265.1193 -254.8278 349852.2451 23.6264 22.7248 PRESSURE: 41338000 -66.7236 -40.6578 72.8998 -40.6578 -210.217 -115.038 72.8998 -115.038 -201.387 GPRESSURE: 41338000 -154.653 19.9135 33.71 99.0143 -183.778 -298.539 23.5606 -230.143 -55.9668 PRESSAVG: 41338000 77.8995 10.5349 -0.918373 10.5349 -77.2882 42.8294 -0.918373 42.8294 -13.9416 GPRESSAVG: 41338000 78.5839 12.1418 2.80372 9.19638 -77.4147 40.674 -3.30075 43.9957 -13.5215 TIMING: 41338000 CPU: 25692.1, 0.00953774/step Wall: 25692.1, 0.00953774/step, 22.9489 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41338000 1894.4707 10527.1693 6878.1930 91.2960 -81282.8246 645.1147 0.0000 0.0000 24226.5851 -37019.9957 307.8746 -61246.5807 -36847.0100 310.5191 -159.4425 -131.4660 350563.1452 -4.4434 -4.1175 PRESSURE: 41338500 3.93294 573.3 -106.397 573.3 -4.33816 -76.8876 -106.397 -76.8876 -237.978 GPRESSURE: 41338500 98.0745 465.123 -162.959 342.46 -44.4397 63.2586 -190.087 130.948 -214.78 PRESSAVG: 41338500 -54.8664 -47.7845 -10.5329 -47.7845 41.3197 28.1282 -10.5329 28.1282 -11.3074 GPRESSAVG: 41338500 -54.7568 -47.9609 -12.6707 -48.0433 38.4957 30.9069 -9.92222 29.0399 -13.2188 TIMING: 41338500 CPU: 25696.9, 0.00964076/step Wall: 25696.9, 0.00964076/step, 23.1954 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41338500 1880.3612 10482.1011 6924.6590 88.9435 -81685.9167 832.7623 0.0000 0.0000 24446.1842 -37030.9053 310.6653 -61477.0895 -36850.5323 310.2699 -79.4609 -53.7150 350139.7073 -8.2847 -9.8266 LDB: ============= START OF LOAD BALANCING ============== 25699.1 LDB: ============== END OF LOAD BALANCING =============== 25699.1 LDB: =============== DONE WITH MIGRATION ================ 25699.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25699.4 LDB: Largest compute 2465 load 0.044142 is 13.4% of average load 0.328430 LDB: Average compute 0.012426 is 3.8% of average load 0.328430 LDB: TIME 25699.4 LOAD: AVG 0.32843 MAX 0.354059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25699.5 LOAD: AVG 0.32843 MAX 0.354059 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25699.5 LOAD: AVG 0.32843 MAX 0.347692 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25699.5 LDB: =============== DONE WITH MIGRATION ================ 25699.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41339000 -499.95 -46.6156 -51.7542 -46.6156 25.4356 -305.858 -51.7542 -305.858 411.867 GPRESSURE: 41339000 -444.93 199.194 -71.4683 163.728 11.1257 -233.59 46.1389 -152.579 465.813 PRESSAVG: 41339000 58.3623 -14.9077 -9.98705 -14.9077 40.2203 -4.28149 -9.98705 -4.28149 -10.2814 GPRESSAVG: 41339000 57.1501 -14.0295 -9.69253 -13.6824 40.9437 -4.10518 -12.5608 -4.70783 -11.2193 TIMING: 41339000 CPU: 25701.7, 0.00960607/step Wall: 25701.7, 0.00960607/step, 23.1106 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41339000 1911.2253 10431.5088 6922.1183 81.0187 -81387.7036 649.7020 0.0000 0.0000 24354.1100 -37038.0206 309.4952 -61392.1306 -36859.6762 310.7271 -20.8825 10.6698 350394.8616 29.4337 28.9582 PRESSURE: 41339500 634.922 -206.962 -160.896 -206.962 555.12 -164.248 -160.896 -164.248 652.849 GPRESSURE: 41339500 747.468 -222.514 -204.36 -153.526 502.797 -169.402 140.174 -69.1896 613.149 PRESSAVG: 41339500 -21.5918 40.2375 21.8365 40.2375 18.2816 -59.5537 21.8365 -59.5537 -4.48074 GPRESSAVG: 41339500 -23.1208 37.8292 19.9388 37.0756 18.3847 -60.8743 22.3364 -59.7075 -4.106 TIMING: 41339500 CPU: 25706.5, 0.00963428/step Wall: 25706.5, 0.00963428/step, 23.1771 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41339500 1828.1889 10415.1972 6933.2526 79.0212 -81662.8550 758.0348 0.0000 0.0000 24543.9572 -37105.2031 311.9078 -61649.1603 -36919.1393 310.5491 614.2969 621.1381 349380.3948 -2.5970 -2.9474 PRESSURE: 41340000 -84.8659 187.869 -247.625 187.869 -322.698 -130.637 -247.625 -130.637 264.6 GPRESSURE: 41340000 20.0627 59.5199 -249.893 -18.6224 -208.741 -54.7561 -265.918 -50.1748 140.906 PRESSAVG: 41340000 82.177 -79.085 -6.91494 -79.085 -77.367 21.5208 -6.91494 21.5208 1.23532 GPRESSAVG: 41340000 82.1945 -80.6115 -8.07758 -78.6989 -76.3881 20.5081 -6.89867 22.0871 1.74219 TIMING: 41340000 CPU: 25711.3, 0.00960405/step Wall: 25711.3, 0.00960405/step, 23.1031 hours remaining, 3914.648438 MB of memory 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 1880.0632 10420.7510 6868.6289 100.0838 -81541.4490 586.0156 0.0000 0.0000 24340.0418 -37345.8647 309.3164 -61685.9065 -37164.1617 310.0012 -47.6544 -15.9241 350304.4747 2.0151 2.5162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41340000 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 LDB: ============= START OF LOAD BALANCING ============== 25714.5 LDB: ============== END OF LOAD BALANCING =============== 25714.5 LDB: =============== DONE WITH MIGRATION ================ 25714.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25714.9 LDB: Largest compute 113 load 0.044629 is 13.5% of average load 0.330672 LDB: Average compute 0.012458 is 3.8% of average load 0.330672 LDB: TIME 25714.9 LOAD: AVG 0.330672 MAX 0.355784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25714.9 LOAD: AVG 0.330672 MAX 0.355784 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25714.9 LOAD: AVG 0.330672 MAX 0.349485 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25714.9 LDB: =============== DONE WITH MIGRATION ================ 25714.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41340500 58.8265 -311.013 -46.3013 -311.013 -542.088 515.141 -46.3013 515.141 5.35552 GPRESSURE: 41340500 137.901 -236.399 -30.6149 -373.964 -393.6 481.869 -141.242 390.064 -137.887 PRESSAVG: 41340500 64.3088 -79.3203 15.7541 -79.3203 -47.6411 -22.2027 15.7541 -22.2027 -7.34819 GPRESSAVG: 41340500 65.2105 -77.9039 15.641 -79.1089 -46.2076 -22.2945 15.4529 -21.8198 -7.95398 TIMING: 41340500 CPU: 25716.2, 0.00973192/step Wall: 25716.2, 0.00973192/step, 23.4093 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41340500 1918.5480 10531.9366 6907.2346 91.1251 -81272.4199 489.8420 0.0000 0.0000 24319.0301 -37014.7035 309.0494 -61333.7336 -36845.6280 309.8855 -159.3021 -131.1952 350579.0873 3.1065 3.6830 PRESSURE: 41341000 -96.7931 -181.123 -72.386 -181.123 -317.371 -30.5961 -72.386 -30.5961 -175.816 GPRESSURE: 41341000 -8.27374 -182.043 103.68 -203.093 -319.397 -42.0266 -55.4607 -71.197 -161.222 PRESSAVG: 41341000 -1.0603 15.261 -34.6511 15.261 -38.7443 22.5007 -34.6511 22.5007 -8.99989 GPRESSAVG: 41341000 -1.14729 14.9491 -32.2954 16.5807 -40.1893 23.8146 -37.1583 24.9455 -8.8827 TIMING: 41341000 CPU: 25721, 0.00963592/step Wall: 25721, 0.00963592/step, 23.1771 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41341000 1875.0751 10359.4693 6838.0654 103.1522 -81066.7675 412.9315 0.0000 0.0000 24579.1494 -36898.9247 312.3550 -61478.0741 -36723.6333 310.7886 -196.6601 -162.9642 350450.0784 -16.2682 -16.7398 PRESSURE: 41341500 206.916 -18.1065 174.192 -18.1065 582.326 -531.457 174.192 -531.457 444.051 GPRESSURE: 41341500 303.454 -222.745 353.496 4.6034 543.588 -452.617 -24.9049 -399.806 433.963 PRESSAVG: 41341500 -14.692 -6.92448 30.1866 -6.92448 33.3515 -23.3644 30.1866 -23.3644 16.8822 GPRESSAVG: 41341500 -15.5863 -7.42787 28.3402 -5.78122 34.0744 -22.6309 31.4161 -25.294 17.1301 TIMING: 41341500 CPU: 25725.8, 0.00964561/step Wall: 25725.8, 0.00964561/step, 23.199 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41341500 1828.5246 10389.1527 6940.8265 77.0506 -81614.5916 863.0713 0.0000 0.0000 24392.3235 -37123.6423 309.9808 -61515.9657 -36943.2024 310.0053 411.0980 427.0014 349633.9230 11.8472 11.8727 LDB: ============= START OF LOAD BALANCING ============== 25729.9 LDB: ============== END OF LOAD BALANCING =============== 25729.9 LDB: =============== DONE WITH MIGRATION ================ 25729.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25730.3 LDB: Largest compute 2570 load 0.042869 is 13.0% of average load 0.328844 LDB: Average compute 0.012445 is 3.8% of average load 0.328844 LDB: TIME 25730.3 LOAD: AVG 0.328844 MAX 0.361964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25730.3 LOAD: AVG 0.328844 MAX 0.361964 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25730.3 LOAD: AVG 0.328844 MAX 0.34813 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25730.3 LDB: =============== DONE WITH MIGRATION ================ 25730.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41342000 415.084 -107.242 -241.822 -107.242 291.607 -190.859 -241.822 -190.859 -49.2184 GPRESSURE: 41342000 511.228 -181.808 -268.621 -290.585 213.673 -252.709 145.4 -137.513 -5.58379 PRESSAVG: 41342000 50.7586 14.9443 -24.3943 14.9443 -41.7128 37.5621 -24.3943 37.5621 -30.034 GPRESSAVG: 41342000 53.674 13.9114 -24.3499 12.726 -42.0643 36.4628 -21.9388 36.6837 -31.0631 TIMING: 41342000 CPU: 25730.6, 0.00957341/step Wall: 25730.6, 0.00957341/step, 23.0241 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41342000 1901.2570 10396.8958 6926.4604 99.2618 -81597.5868 773.3108 0.0000 0.0000 24504.2769 -36996.1241 311.4035 -61500.4010 -36813.6148 310.3655 219.1574 239.7723 349861.7055 -6.9961 -6.4845 PRESSURE: 41342500 113.097 33.0287 178.779 33.0287 -82.5422 188.275 178.779 188.275 -194.077 GPRESSURE: 41342500 224.296 -93.3225 190.953 187.291 3.73587 -61.6014 217.969 225.822 -302.856 PRESSAVG: 41342500 18.1617 9.16234 -20.5151 9.16234 -7.60183 -30.3439 -20.5151 -30.3439 -4.59221 GPRESSAVG: 41342500 18.3282 7.12873 -20.7271 9.17874 -5.93104 -30.7922 -20.0759 -29.0686 -3.82753 TIMING: 41342500 CPU: 25735.4, 0.00951639/step Wall: 25735.4, 0.00951639/step, 22.8856 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41342500 1913.3675 10584.9618 6888.7718 87.6944 -81849.7576 910.9161 0.0000 0.0000 24374.0973 -37089.9485 309.7492 -61464.0459 -36919.2150 310.2773 -54.5071 -24.9414 351804.7931 1.9892 2.8565 PRESSURE: 41343000 293.978 -477.311 -545.397 -477.311 -17.0922 205.802 -545.397 205.802 -3.5445 GPRESSURE: 41343000 300.346 -566.08 -416.612 -428.88 -1.18411 137.327 -523.187 1.32568 75.5973 PRESSAVG: 41343000 22.6673 -6.89742 6.01347 -6.89742 21.8806 -12.911 6.01347 -12.911 5.68688 GPRESSAVG: 41343000 22.8772 -7.81375 5.10358 -6.39937 19.4779 -11.5371 7.91809 -14.0964 5.02872 TIMING: 41343000 CPU: 25740.1, 0.0095811/step Wall: 25740.1, 0.0095811/step, 23.0399 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41343000 1916.3729 10442.4209 6901.2608 79.0176 -81583.7102 762.8921 0.0000 0.0000 24393.5251 -37088.2208 309.9961 -61481.7459 -36914.5926 309.1690 91.1137 124.9196 351152.0118 16.7449 15.7946 LDB: ============= START OF LOAD BALANCING ============== 25745.2 LDB: ============== END OF LOAD BALANCING =============== 25745.2 LDB: =============== DONE WITH MIGRATION ================ 25745.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25745.6 LDB: Largest compute 113 load 0.045830 is 13.9% of average load 0.329898 LDB: Average compute 0.012456 is 3.8% of average load 0.329898 LDB: TIME 25745.6 LOAD: AVG 0.329898 MAX 0.358804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25745.6 LOAD: AVG 0.329898 MAX 0.358804 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25745.6 LOAD: AVG 0.329898 MAX 0.349526 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25745.6 LDB: =============== DONE WITH MIGRATION ================ 25745.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41343500 -58.6202 115.77 20.0928 115.77 -201.403 -381.914 20.0928 -381.914 -181.09 GPRESSURE: 41343500 -0.839025 190.175 192.021 107.88 -208.499 -421.636 -54.2538 -439.728 -190.343 PRESSAVG: 41343500 3.72275 -16.847 11.705 -16.847 23.7713 -51.9223 11.705 -51.9223 -5.84349 GPRESSAVG: 41343500 3.76061 -18.3694 12.0264 -17.645 23.5955 -52.7262 12.6438 -51.7798 -5.58752 TIMING: 41343500 CPU: 25745, 0.00974605/step Wall: 25745, 0.00974605/step, 23.4352 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41343500 1957.2243 10568.3899 6856.0565 106.3750 -81365.4785 471.1633 0.0000 0.0000 24257.3834 -37148.8860 308.2660 -61406.2694 -36969.5541 310.4797 -147.0378 -133.2271 349796.4616 7.2169 7.2562 PRESSURE: 41344000 -93.0226 -296.826 140.499 -296.826 -130.177 -151.429 140.499 -151.429 -188.349 GPRESSURE: 41344000 -58.8264 -320.015 98.6387 -481.847 -206.618 -96.5056 271.496 -152.238 -103.583 PRESSAVG: 41344000 -13.8896 -17.9224 -18.2314 -17.9224 4.2469 -44.2496 -18.2314 -44.2496 0.994865 GPRESSAVG: 41344000 -13.2276 -17.1495 -18.4932 -19.9512 2.46128 -45.7086 -18.3617 -40.9737 0.506369 TIMING: 41344000 CPU: 25749.8, 0.00964388/step Wall: 25749.8, 0.00964388/step, 23.1882 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41344000 1840.8281 10484.6867 6843.7611 88.8036 -81365.3898 583.8007 0.0000 0.0000 24514.3051 -37009.2046 311.5310 -61523.5096 -36833.3699 310.6600 -137.1831 -123.0091 350928.6165 -2.8826 -3.4200 PRESSURE: 41344500 -44.521 -90.0696 386.363 -90.0696 -250.829 413.541 386.363 413.541 -273.578 GPRESSURE: 41344500 -33.2506 -41.3499 219.222 -300.315 -204.596 407.977 328.279 160.219 -244.403 PRESSAVG: 41344500 46.9151 -66.1665 -0.729005 -66.1665 -37.1832 -48.9032 -0.729005 -48.9032 14.4997 GPRESSAVG: 41344500 47.1829 -64.8723 -1.53932 -66.5613 -34.2914 -49.6714 0.187628 -49.1981 15.5938 TIMING: 41344500 CPU: 25754.6, 0.00960194/step Wall: 25754.6, 0.00960194/step, 23.086 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41344500 1931.4833 10454.3473 6883.6678 86.7406 -81232.9766 608.8454 0.0000 0.0000 24398.7479 -36869.1443 310.0625 -61267.8922 -36684.8209 310.3756 -189.6426 -160.7500 351047.8022 8.0772 9.4951 LDB: ============= START OF LOAD BALANCING ============== 25760.7 LDB: ============== END OF LOAD BALANCING =============== 25760.7 LDB: =============== DONE WITH MIGRATION ================ 25760.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25761.1 LDB: Largest compute 77 load 0.045680 is 13.8% of average load 0.330225 LDB: Average compute 0.012407 is 3.8% of average load 0.330225 LDB: TIME 25761.1 LOAD: AVG 0.330225 MAX 0.361904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25761.1 LOAD: AVG 0.330225 MAX 0.361904 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25761.1 LOAD: AVG 0.330225 MAX 0.349813 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25761.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25761.1 PRESSURE: 41345000 285.818 -331.289 34.7488 -331.289 -447.728 76.6 34.7488 76.6 12.783 GPRESSURE: 41345000 358.746 -333.038 162.362 -159.951 -584.249 94.0284 12.5968 115.515 98.2341 PRESSAVG: 41345000 27.0483 -25.3229 60.1665 -25.3229 -7.60253 -36.3757 60.1665 -36.3757 -11.0348 GPRESSAVG: 41345000 26.5849 -25.6019 60.3132 -23.002 -7.70082 -35.5451 61.6223 -34.5965 -11.4462 TIMING: 41345000 CPU: 25759.5, 0.0096492/step Wall: 25759.5, 0.0096492/step, 23.1983 hours remaining, 3914.648438 MB of memory 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 1934.1314 10508.9685 6816.0197 98.8554 -81303.6449 550.4213 0.0000 0.0000 24322.6582 -37072.5905 309.0955 -61395.2487 -36893.3804 310.2176 -49.7092 -42.4227 350371.7233 2.8037 2.4793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41345000 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: 41345500 242.918 -210.254 -317.19 -210.254 -60.4286 216.851 -317.19 216.851 181.589 GPRESSURE: 41345500 239.788 -105.324 -302.246 -211.554 10.5193 280.832 -268.318 334.147 179.341 PRESSAVG: 41345500 72.647 -38.6833 -19.6788 -38.6833 1.26426 -15.252 -19.6788 -15.252 7.85477 GPRESSAVG: 41345500 73.0164 -36.6601 -20.1554 -39.0154 2.44578 -15.6351 -19.4925 -16.9148 7.17252 TIMING: 41345500 CPU: 25764.3, 0.00965598/step Wall: 25764.3, 0.00965598/step, 23.2132 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41345500 1951.2871 10445.6170 6858.0508 98.2460 -81691.0576 842.5035 0.0000 0.0000 24544.8879 -36950.4652 311.9196 -61495.3531 -36767.4132 310.2272 121.3596 143.2160 349595.5035 27.2553 27.5449 PRESSURE: 41346000 -8.71575 28.0062 -252 28.0062 -138.443 30.3107 -252 30.3107 308.975 GPRESSURE: 41346000 55.8027 -52.7803 -91.9899 -4.30027 -163.431 76.0781 -149.52 36.2726 327.983 PRESSAVG: 41346000 74.6814 52.2563 46.4725 52.2563 -57.6465 -12.5168 46.4725 -12.5168 -20.924 GPRESSAVG: 41346000 75.5634 50.3023 44.2866 51.7084 -58.3563 -14.1241 45.1867 -12.1905 -20.952 TIMING: 41346000 CPU: 25769.1, 0.00966973/step Wall: 25769.1, 0.00966973/step, 23.245 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41346000 1859.7831 10453.2306 6920.5893 76.4016 -81314.9390 669.6404 0.0000 0.0000 24494.7432 -36840.5508 311.2824 -61335.2940 -36657.4516 311.2893 53.9387 73.4516 351493.9586 -1.2964 -1.2483 PRESSURE: 41346500 287.859 233.026 46.2171 233.026 75.9771 -41.9272 46.2171 -41.9272 -59.4731 GPRESSURE: 41346500 270.441 300.47 -112.398 53.4089 122.269 -103.375 -28.4629 -104.119 -78.6253 PRESSAVG: 41346500 11.6586 42.2736 -68.8611 42.2736 -75.8438 6.09256 -68.8611 6.09256 -14.894 GPRESSAVG: 41346500 11.5352 41.6965 -68.7834 41.9886 -75.1587 4.87476 -70.5882 6.18468 -14.0392 TIMING: 41346500 CPU: 25773.9, 0.00959744/step Wall: 25773.9, 0.00959744/step, 23.0698 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41346500 1847.8152 10614.9037 6904.9463 91.9321 -81147.6107 487.7923 0.0000 0.0000 24342.7474 -36857.4738 309.3508 -61200.2212 -36686.7672 311.3183 101.4543 104.6950 351923.0670 -26.3597 -25.8876 LDB: ============= START OF LOAD BALANCING ============== 25776.1 LDB: ============== END OF LOAD BALANCING =============== 25776.1 LDB: =============== DONE WITH MIGRATION ================ 25776.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25776.5 LDB: Largest compute 111 load 0.042880 is 13.1% of average load 0.328453 LDB: Average compute 0.012413 is 3.8% of average load 0.328453 LDB: TIME 25776.5 LOAD: AVG 0.328453 MAX 0.352985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25776.5 LOAD: AVG 0.328453 MAX 0.352985 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25776.5 LOAD: AVG 0.328453 MAX 0.347933 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25776.5 LDB: =============== DONE WITH MIGRATION ================ 25776.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41347000 -297.76 49.0666 -51.9731 49.0666 120.483 -169.616 -51.9731 -169.616 -289.836 GPRESSURE: 41347000 -277.917 41.6664 -124.038 16.7372 -22.5475 -235.324 -203.024 -92.23 -157.638 PRESSAVG: 41347000 9.1097 47.5306 49.1771 47.5306 -37.1243 -17.3663 49.1771 -17.3663 -22.9785 GPRESSAVG: 41347000 10.4776 46.2002 50.9966 47.7766 -36.5428 -16.1634 48.7868 -18.6822 -23.0011 TIMING: 41347000 CPU: 25778.7, 0.00960238/step Wall: 25778.7, 0.00960237/step, 23.0804 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41347000 1877.7130 10415.6208 6923.1945 93.7919 -81356.6537 743.0648 0.0000 0.0000 24276.0065 -37027.2623 308.5026 -61303.2688 -36852.5233 310.1253 -155.7045 -152.7009 351216.9935 -16.9977 -16.3554 PRESSURE: 41347500 115.568 -238.67 254.88 -238.67 76.8407 136.378 254.88 136.378 476.266 GPRESSURE: 41347500 245.999 -333.639 232.8 -36.5527 -2.94518 114.005 352.108 125.188 447.75 PRESSAVG: 41347500 11.993 -1.77129 22.8764 -1.77129 3.11069 -50.3018 22.8764 -50.3018 1.65483 GPRESSAVG: 41347500 11.7493 -0.9788 22.0059 -1.7344 4.82436 -51.2464 24.4951 -51.7839 0.0870058 TIMING: 41347500 CPU: 25783.5, 0.00958408/step Wall: 25783.5, 0.00958408/step, 23.0351 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41347500 1890.8855 10356.8342 6888.5274 77.5841 -81859.5083 996.5367 0.0000 0.0000 24554.5919 -37094.5485 312.0429 -61649.1404 -36918.0466 310.0664 222.8916 230.2679 350654.2944 5.5862 5.5535 PRESSURE: 41348000 47.374 161.007 -208.974 161.007 -719.781 297.727 -208.974 297.727 440.692 GPRESSURE: 41348000 -30.6802 18.4696 -199.445 199.86 -625.672 386.975 -268.876 391.961 549.805 PRESSAVG: 41348000 -16.708 -35.6051 40.6682 -35.6051 -31.9164 2.24454 40.6682 2.24454 -4.66561 GPRESSAVG: 41348000 -16.2926 -36.1262 41.2866 -34.2881 -32.1547 2.19865 41.2296 2.48443 -3.99743 TIMING: 41348000 CPU: 25788.3, 0.00954571/step Wall: 25788.3, 0.00954571/step, 22.9415 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41348000 1943.2454 10358.5383 6962.5634 91.6074 -81151.8450 441.9104 0.0000 0.0000 24337.9554 -37016.0246 309.2899 -61353.9801 -36847.5149 310.3598 -77.2385 -35.5157 351361.6303 -17.7633 -17.4816 LDB: ============= START OF LOAD BALANCING ============== 25791.4 LDB: ============== END OF LOAD BALANCING =============== 25791.4 LDB: =============== DONE WITH MIGRATION ================ 25791.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25791.8 LDB: Largest compute 119 load 0.043053 is 13.1% of average load 0.327881 LDB: Average compute 0.012387 is 3.8% of average load 0.327881 LDB: TIME 25791.8 LOAD: AVG 0.327881 MAX 0.35498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25791.8 LOAD: AVG 0.327881 MAX 0.35498 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25791.8 LOAD: AVG 0.327881 MAX 0.346455 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25791.8 LDB: =============== DONE WITH MIGRATION ================ 25791.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41348500 -379.711 -44.514 -145.555 -44.514 -396.951 191.448 -145.555 191.448 -304.638 GPRESSURE: 41348500 -361.813 81.4289 -212.119 3.19247 -427.412 160.299 -189.281 187.144 -229.635 PRESSAVG: 41348500 26.3418 -33.6268 5.21746 -33.6268 -59.5348 10.36 5.21746 10.36 1.46823 GPRESSAVG: 41348500 26.5444 -34.2718 5.96356 -33.9809 -57.9373 11.1139 3.91125 7.20663 3.03295 TIMING: 41348500 CPU: 25793.1, 0.00959056/step Wall: 25793.1, 0.00959055/step, 23.048 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41348500 1900.9466 10524.4664 6809.6315 83.5366 -81487.1463 657.4564 0.0000 0.0000 24445.1331 -37065.9756 310.6519 -61511.1087 -36887.4091 310.2816 -360.4335 -339.6200 352656.4439 -10.5750 -9.4533 PRESSURE: 41349000 29.0422 108.176 0.708906 108.176 -521.627 116.209 0.708906 116.209 -37.549 GPRESSURE: 41349000 5.40983 76.5479 -2.87519 130.37 -310.256 32.0157 -46.125 62.5951 -132.311 PRESSAVG: 41349000 13.785 -9.477 -43.8338 -9.477 -36.8115 -3.62154 -43.8338 -3.62154 -25.5302 GPRESSAVG: 41349000 14.6141 -9.39898 -45.1451 -9.54264 -36.2684 -3.84459 -42.6855 -2.28043 -26.8605 TIMING: 41349000 CPU: 25797.9, 0.00958928/step Wall: 25797.9, 0.00958928/step, 23.0436 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41349000 1953.5342 10459.0619 6888.2035 87.9705 -81611.8458 664.6300 0.0000 0.0000 24422.1238 -37136.3219 310.3595 -61558.4457 -36969.0387 309.9868 -176.7111 -145.7191 351129.5650 -16.1855 -16.1716 PRESSURE: 41349500 543.692 13.3022 -282.26 13.3022 152.649 369.738 -282.26 369.738 -294.101 GPRESSURE: 41349500 582.447 185.58 -174.47 -44.7848 265.736 317.999 -278.291 455.291 -356.852 PRESSAVG: 41349500 -21.5461 33.877 15.0963 33.877 -18.2626 52.7197 15.0963 52.7197 -12.4884 GPRESSAVG: 41349500 -20.2248 33.2403 18.4857 35.9697 -18.4724 52.1319 16.3885 53.3904 -11.945 TIMING: 41349500 CPU: 25802.7, 0.00959962/step Wall: 25802.7, 0.00959962/step, 23.0671 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41349500 1847.9067 10418.4736 6892.7305 98.4233 -81339.1705 681.6585 0.0000 0.0000 24433.3931 -36966.5848 310.5027 -61399.9779 -36794.8057 310.9078 134.0800 163.7770 350629.0519 -17.4324 -16.8808 LDB: ============= START OF LOAD BALANCING ============== 25806.8 LDB: ============== END OF LOAD BALANCING =============== 25806.8 LDB: =============== DONE WITH MIGRATION ================ 25806.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25807.2 LDB: Largest compute 77 load 0.042959 is 13.0% of average load 0.329997 LDB: Average compute 0.012425 is 3.8% of average load 0.329997 LDB: TIME 25807.2 LOAD: AVG 0.329997 MAX 0.357131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25807.2 LOAD: AVG 0.329997 MAX 0.357131 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25807.2 LOAD: AVG 0.329997 MAX 0.349313 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25807.2 LDB: =============== DONE WITH MIGRATION ================ 25807.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41350000 245.708 -211.737 120.053 -211.737 -16.8013 315.257 120.053 315.257 -127.701 GPRESSURE: 41350000 221.654 -62.208 203.398 -172.148 54.5316 365.575 56.7419 339.028 -137.773 PRESSAVG: 41350000 -13.7172 -1.98589 -4.25771 -1.98589 -9.24543 -10.683 -4.25771 -10.683 43.6419 GPRESSAVG: 41350000 -13.2621 -3.92984 -4.95836 -2.36391 -10.4354 -11.6357 -3.40011 -10.2067 42.5846 TIMING: 41350000 CPU: 25807.5, 0.00961601/step Wall: 25807.5, 0.00961601/step, 23.1051 hours remaining, 3914.648438 MB of memory 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 1899.8303 10404.4415 6854.4598 82.7562 -81160.8659 487.2211 0.0000 0.0000 24248.8103 -37183.3468 308.1570 -61432.1571 -37006.5238 310.6129 33.7353 46.1374 350915.5017 6.8931 6.2957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41350000 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: 41350500 -50.0036 164.16 -167.447 164.16 115.629 -152.422 -167.447 -152.422 149.1 GPRESSURE: 41350500 -50.2419 236.746 -154.503 174.257 125.805 -74.6973 -160.444 -105.723 225.351 PRESSAVG: 41350500 5.22992 39.4527 -3.90025 39.4527 -21.2333 -46.3294 -3.90025 -46.3294 6.18521 GPRESSAVG: 41350500 5.27657 40.1098 -2.23341 39.1748 -22.8724 -46.763 -3.6304 -46.7834 5.95024 TIMING: 41350500 CPU: 25812.2, 0.00952263/step Wall: 25812.2, 0.00952263/step, 22.8794 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41350500 1886.4672 10311.6499 6853.9121 85.5692 -81542.2856 848.3677 0.0000 0.0000 24572.4354 -36983.8841 312.2697 -61556.3195 -36810.0577 309.9328 71.5751 100.3045 351073.5304 -3.2727 -3.8819 PRESSURE: 41351000 -681.258 184.152 209.908 184.152 -354.027 13.7402 209.908 13.7402 61.6004 GPRESSURE: 41351000 -398.686 -24.9291 247.436 117.58 -432.326 56.2659 247.034 34.5437 -118.572 PRESSAVG: 41351000 40.7737 17.8796 18.4362 17.8796 -17.7798 -20.5983 18.4362 -20.5983 -18.0034 GPRESSAVG: 41351000 40.2204 16.8194 18.3094 18.5828 -18.5401 -18.7433 15.8845 -20.9974 -17.7035 TIMING: 41351000 CPU: 25817, 0.00952198/step Wall: 25817, 0.00952198/step, 22.8766 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41351000 2007.3011 10472.0197 6839.1324 97.9024 -81464.8534 753.1931 0.0000 0.0000 24421.5636 -36873.7411 310.3524 -61295.3048 -36696.4934 311.1099 -324.5615 -316.5279 352248.9018 1.6635 1.3256 LDB: ============= START OF LOAD BALANCING ============== 25822.1 LDB: ============== END OF LOAD BALANCING =============== 25822.1 LDB: =============== DONE WITH MIGRATION ================ 25822.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25822.5 LDB: Largest compute 77 load 0.044466 is 13.5% of average load 0.330351 LDB: Average compute 0.012429 is 3.8% of average load 0.330351 LDB: TIME 25822.5 LOAD: AVG 0.330351 MAX 0.34982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25822.5 LOAD: AVG 0.330351 MAX 0.34982 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25822.5 LOAD: AVG 0.330351 MAX 0.34982 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25822.5 LDB: =============== DONE WITH MIGRATION ================ 25822.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41351500 -119.285 -39.8434 -174.07 -39.8434 46.5709 -67.138 -174.07 -67.138 477.818 GPRESSURE: 41351500 -63.3159 36.2811 -213.651 -33.9638 89.0061 -0.203428 -81.0631 -19.363 470.169 PRESSAVG: 41351500 74.9326 -4.42749 24.5652 -4.42749 -6.46868 -45.2134 24.5652 -45.2134 -0.914776 GPRESSAVG: 41351500 76.7427 -3.78297 25.2822 -4.24851 -6.41327 -44.8905 24.9645 -45.6742 -1.77384 TIMING: 41351500 CPU: 25821.8, 0.00961766/step Wall: 25821.8, 0.00961766/step, 23.1051 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41351500 1940.3898 10483.9940 6856.0292 88.2428 -81294.2081 611.1158 0.0000 0.0000 24379.9524 -36934.4840 309.8236 -61314.4364 -36762.3535 311.3976 135.0344 165.2863 350836.1114 22.5164 22.8519 PRESSURE: 41352000 -219.44 -269.863 -260.031 -269.863 617.39 61.7914 -260.031 61.7914 86.3744 GPRESSURE: 41352000 -166.947 -271.992 -413.884 -115.153 570.357 117.343 -127.724 71.0881 189.42 PRESSAVG: 41352000 24.7104 -18.0265 8.91105 -18.0265 -16.3418 20.9426 8.91105 20.9426 19.9159 GPRESSAVG: 41352000 24.2993 -17.2476 5.52696 -17.5195 -15.356 20.3744 11.0238 18.2767 21.6496 TIMING: 41352000 CPU: 25826.6, 0.00958676/step Wall: 25826.6, 0.00958676/step, 23.0295 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41352000 1833.0050 10330.0796 6906.4690 96.2677 -81496.4988 745.3000 0.0000 0.0000 24427.1638 -37158.2137 310.4236 -61585.3775 -36986.3300 310.1604 161.4415 197.6101 350876.4856 9.4282 10.1976 PRESSURE: 41352500 -198.94 -39.1523 -33.9797 -39.1523 78.2215 255.485 -33.9797 255.485 -134.243 GPRESSURE: 41352500 -188.043 70.9001 -90.8941 -94.1433 210.697 214.756 -38.323 95.5987 -247.213 PRESSAVG: 41352500 1.24905 -36.9331 32.5198 -36.9331 -17.5579 46.9317 32.5198 46.9317 -4.61059 GPRESSAVG: 41352500 1.02751 -37.1305 32.3239 -35.1616 -19.9626 47.1562 32.507 46.9634 -3.37358 TIMING: 41352500 CPU: 25831.4, 0.00958859/step Wall: 25831.4, 0.00958859/step, 23.0326 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41352500 1890.2517 10463.5481 6868.4249 91.2706 -81673.2024 694.0458 0.0000 0.0000 24375.4697 -37290.1917 309.7666 -61665.6614 -37118.4097 310.0205 -84.9872 -74.8529 350616.8620 -6.9731 -7.4362 LDB: ============= START OF LOAD BALANCING ============== 25837.5 LDB: ============== END OF LOAD BALANCING =============== 25837.5 LDB: =============== DONE WITH MIGRATION ================ 25837.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25837.8 LDB: Largest compute 77 load 0.044773 is 13.6% of average load 0.328993 LDB: Average compute 0.012435 is 3.8% of average load 0.328993 LDB: TIME 25837.8 LOAD: AVG 0.328993 MAX 0.354596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25837.8 LOAD: AVG 0.328993 MAX 0.354596 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25837.8 LOAD: AVG 0.328993 MAX 0.34788 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25837.9 LDB: =============== DONE WITH MIGRATION ================ 25837.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41353000 589.761 83.5674 155.975 83.5674 97.3549 -32.2555 155.975 -32.2555 587.927 GPRESSURE: 41353000 600.88 139.316 93.4716 140.516 25.5022 -58.2445 139.631 38.2728 742.211 PRESSAVG: 41353000 7.46296 24.2774 20.7325 24.2774 -25.315 -12.4123 20.7325 -12.4123 -8.79955 GPRESSAVG: 41353000 5.82611 24.5865 20.9757 24.3819 -23.568 -14.4306 20.1535 -12.547 -9.19641 TIMING: 41353000 CPU: 25836.2, 0.00967867/step Wall: 25836.2, 0.00967867/step, 23.2476 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41353000 1899.8236 10349.8905 6877.4215 85.2767 -81744.4069 824.2339 0.0000 0.0000 24259.0667 -37448.6942 308.2874 -61707.7609 -37281.3025 309.1219 425.0143 456.1978 349925.2541 -8.8839 -8.9794 PRESSURE: 41353500 150.136 169.737 273.686 169.737 435.22 329.758 273.686 329.758 652.129 GPRESSURE: 41353500 239.753 -56.7579 225.34 -50.0059 521.5 280.24 207.316 204.429 543.254 PRESSAVG: 41353500 15.5862 30.8307 -7.86431 30.8307 19.2542 -49.1151 -7.86431 -49.1151 1.47941 GPRESSAVG: 41353500 14.0728 31.7914 -8.35183 31.5227 18.8434 -47.7767 -7.73658 -50.3461 1.30209 TIMING: 41353500 CPU: 25841, 0.00956716/step Wall: 25841, 0.00956716/step, 22.9785 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41353500 1827.7004 10349.2209 6862.2927 91.4175 -81764.7562 925.3143 0.0000 0.0000 24510.6201 -37198.1902 311.4842 -61708.8103 -37013.2244 308.9174 412.4951 434.8353 350692.6258 12.1066 11.4061 PRESSURE: 41354000 331.917 -64.8913 -67.6203 -64.8913 193.206 -352.731 -67.6203 -352.731 517.77 GPRESSURE: 41354000 271.534 -16.6591 70.6709 13.6899 260.328 -350.392 -157.025 -290.664 533.278 PRESSAVG: 41354000 -13.7701 -80.6653 18.2562 -80.6653 8.23318 31.5459 18.2562 31.5459 2.64051 GPRESSAVG: 41354000 -12.4335 -79.7006 19.6286 -80.3435 8.27073 31.8335 18.4758 31.7564 2.73989 TIMING: 41354000 CPU: 25845.8, 0.00957072/step Wall: 25845.8, 0.00957072/step, 22.9857 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41354000 1872.4238 10428.7444 6843.7465 92.0485 -81723.9293 933.0756 0.0000 0.0000 24448.4086 -37105.4821 310.6936 -61553.8907 -36934.1693 308.8985 347.6309 355.0466 350689.6112 -0.9655 -0.4743 PRESSURE: 41354500 -113.019 -102.305 -19.6645 -102.305 131.557 128.557 -19.6645 128.557 -43.6127 GPRESSURE: 41354500 -239.985 -152.62 -7.17674 -148.823 142.316 6.07148 34.3616 139.937 125.064 PRESSAVG: 41354500 -26.176 9.85224 26.5713 9.85224 47.7503 9.05385 26.5713 9.05385 -21.3553 GPRESSAVG: 41354500 -26.351 11.1605 27.3608 9.96157 47.6438 11.5065 26.8133 9.00933 -20.3883 TIMING: 41354500 CPU: 25850.6, 0.00953627/step Wall: 25850.6, 0.00953627/step, 22.9016 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41354500 1909.1352 10449.4574 6844.3569 91.5405 -81295.6021 612.9591 0.0000 0.0000 24359.9437 -37028.2093 309.5693 -61388.1530 -36856.2927 309.3912 -8.3582 9.1319 351977.4668 0.0730 0.3015 LDB: ============= START OF LOAD BALANCING ============== 25852.8 LDB: ============== END OF LOAD BALANCING =============== 25852.8 LDB: =============== DONE WITH MIGRATION ================ 25852.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25853.1 LDB: Largest compute 2466 load 0.043679 is 13.3% of average load 0.328766 LDB: Average compute 0.012415 is 3.8% of average load 0.328766 LDB: TIME 25853.1 LOAD: AVG 0.328766 MAX 0.358747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25853.2 LOAD: AVG 0.328766 MAX 0.358747 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25853.2 LOAD: AVG 0.328766 MAX 0.348046 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25853.2 LDB: =============== DONE WITH MIGRATION ================ 25853.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41355000 -245.334 264.796 133.173 264.796 -130.537 88.1247 133.173 88.1247 -319.665 GPRESSURE: 41355000 -286.568 218.718 130.269 337.819 -40.563 131.828 190.989 175.564 -315.573 PRESSAVG: 41355000 -85.7059 -31.6835 11.7868 -31.6835 86.4177 43.5043 11.7868 43.5043 5.81841 GPRESSAVG: 41355000 -85.5076 -30.3164 13.7318 -29.4924 86.7426 43.0245 9.79394 44.6002 6.36491 TIMING: 41355000 CPU: 25855.4, 0.0095684/step Wall: 25855.4, 0.0095684/step, 22.9774 hours remaining, 3914.648438 MB of memory 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 1880.3554 10343.1297 6923.9912 89.8655 -81545.3172 630.2817 0.0000 0.0000 24457.2292 -37220.4643 310.8057 -61677.6935 -37046.9713 309.7638 -231.8455 -214.2347 351130.2982 2.1767 2.5333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41355000 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: 41355500 -426.416 186.459 319.372 186.459 62.809 318.896 319.372 318.896 25.1523 GPRESSURE: 41355500 -357.154 306.948 153.783 149.064 97.2509 167.91 429.329 365.883 -26.868 PRESSAVG: 41355500 -71.7457 -42.1589 41.6294 -42.1589 5.08486 3.34089 41.6294 3.34089 -14.7236 GPRESSAVG: 41355500 -71.1077 -42.8846 42.1531 -42.1772 3.95393 3.83091 39.5752 5.82096 -14.5692 TIMING: 41355500 CPU: 25860.1, 0.00953625/step Wall: 25860.1, 0.00953624/step, 22.8989 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41355500 1919.9621 10339.8253 6861.4772 96.8973 -81363.1493 532.4321 0.0000 0.0000 24323.3412 -37289.2140 309.1042 -61612.5552 -37108.7568 308.4969 -112.8184 -95.5905 351572.5830 -27.1282 -27.2410 PRESSURE: 41356000 633.168 -183.673 78.4637 -183.673 441.652 -4.88189 78.4637 -4.88189 -383.897 GPRESSURE: 41356000 661.528 -161.742 65.198 -206.79 356.195 -86.2555 152.782 102.345 -236.966 PRESSAVG: 41356000 35.6454 -24.7467 20.2331 -24.7467 49.8471 -3.49267 20.2331 -3.49267 8.60937 GPRESSAVG: 41356000 36.7107 -23.8457 21.9315 -23.2613 49.0312 -4.97712 20.0902 -4.18877 7.48138 TIMING: 41356000 CPU: 25864.9, 0.00955825/step Wall: 25864.9, 0.00955826/step, 22.9504 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41356000 1928.5728 10409.5911 6876.6362 74.6816 -81591.0712 763.8876 0.0000 0.0000 24630.3227 -36907.3791 313.0053 -61537.7018 -36721.0584 310.6624 230.3076 260.2520 351301.0574 31.3673 31.0744 LDB: ============= START OF LOAD BALANCING ============== 25868.1 LDB: ============== END OF LOAD BALANCING =============== 25868.1 LDB: =============== DONE WITH MIGRATION ================ 25868.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25868.4 LDB: Largest compute 2466 load 0.043518 is 13.2% of average load 0.328466 LDB: Average compute 0.012392 is 3.8% of average load 0.328466 LDB: TIME 25868.4 LOAD: AVG 0.328466 MAX 0.349445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25868.4 LOAD: AVG 0.328466 MAX 0.349445 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25868.4 LOAD: AVG 0.328466 MAX 0.347522 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25868.4 LDB: =============== DONE WITH MIGRATION ================ 25868.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41356500 48.8985 56.7153 -32.9205 56.7153 54.9705 -81.7837 -32.9205 -81.7837 735.089 GPRESSURE: 41356500 237.506 225.903 -31.2109 -26.0774 -10.1889 -2.64801 -103.214 -153.151 692.913 PRESSAVG: 41356500 -38.8666 -4.52993 -40.6538 -4.52993 -10.4924 19.9731 -40.6538 19.9731 28.5976 GPRESSAVG: 41356500 -39.8463 -2.69097 -42.2686 -5.43816 -9.83107 20.0726 -40.9187 19.8349 29.4927 TIMING: 41356500 CPU: 25869.7, 0.00956276/step Wall: 25869.7, 0.00956276/step, 22.9599 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41356500 1875.8407 10440.7451 6883.9604 93.8364 -81485.9952 706.4367 0.0000 0.0000 24605.1153 -36880.0606 312.6850 -61485.1759 -36705.1290 311.5456 279.6526 306.7435 349388.7478 -6.9205 -6.7282 PRESSURE: 41357000 483.586 -70.941 112.532 -70.941 -622.736 113.412 112.532 113.412 193.581 GPRESSURE: 41357000 385.91 -35.6134 108.025 41.0162 -471.469 180.842 167.688 166.749 167.69 PRESSAVG: 41357000 51.0103 -10.068 34.8407 -10.068 -18.2716 4.24586 34.8407 4.24586 1.60016 GPRESSAVG: 41357000 50.6383 -10.6697 36.0577 -11.2904 -16.5169 3.46583 34.3346 4.85462 -0.44326 TIMING: 41357000 CPU: 25874.5, 0.00950786/step Wall: 25874.5, 0.00950785/step, 22.8268 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41357000 1893.0864 10429.2567 6813.8142 99.7638 -81372.9056 500.0325 0.0000 0.0000 24425.8196 -37211.1323 310.4065 -61636.9519 -37040.0727 310.6210 18.1436 27.3768 350835.4200 11.4463 11.2260 PRESSURE: 41357500 0.863772 -71.4519 110.573 -71.4519 -328.777 183.911 110.573 183.911 353.109 GPRESSURE: 41357500 68.9032 9.06192 188.219 -40.043 -258.857 143.304 87.237 118.001 344.001 PRESSAVG: 41357500 -3.28213 20.6435 -11.382 20.6435 -18.6628 16.0189 -11.382 16.0189 -11.3184 GPRESSAVG: 41357500 -3.98491 19.6517 -13.2468 21.1969 -19.0887 16.6484 -10.7793 15.3471 -9.61018 TIMING: 41357500 CPU: 25879.2, 0.00957637/step Wall: 25879.2, 0.00957637/step, 22.9899 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41357500 1957.8728 10547.6689 6799.6495 90.4537 -81493.7106 652.7869 0.0000 0.0000 24374.8790 -37070.3998 309.7591 -61445.2788 -36897.0332 310.4748 8.3985 51.3492 350322.0707 -11.0878 -10.8946 LDB: ============= START OF LOAD BALANCING ============== 25883.3 LDB: ============== END OF LOAD BALANCING =============== 25883.3 LDB: =============== DONE WITH MIGRATION ================ 25883.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25883.7 LDB: Largest compute 2578 load 0.042208 is 12.8% of average load 0.329484 LDB: Average compute 0.012425 is 3.8% of average load 0.329484 LDB: TIME 25883.7 LOAD: AVG 0.329484 MAX 0.358025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25883.7 LOAD: AVG 0.329484 MAX 0.358025 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25883.7 LOAD: AVG 0.329484 MAX 0.348346 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25883.7 LDB: =============== DONE WITH MIGRATION ================ 25883.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41358000 60.8714 83.0342 -24.8247 83.0342 179.802 189.809 -24.8247 189.809 355.278 GPRESSURE: 41358000 -58.2486 46.0101 -44.2506 75.6178 162.681 58.4612 -43.9471 249.091 515.957 PRESSAVG: 41358000 -45.6723 17.8652 12.179 17.8652 59.9131 -40.043 12.179 -40.043 -17.8429 GPRESSAVG: 41358000 -48.277 17.7788 12.4319 18.6733 59.1169 -39.8545 9.93775 -41.4646 -17.7033 TIMING: 41358000 CPU: 25884, 0.00959888/step Wall: 25884, 0.00959888/step, 23.0426 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41358000 1900.7925 10453.5162 6870.1468 90.8442 -81476.1267 619.8427 0.0000 0.0000 24354.3125 -37186.6717 309.4978 -61540.9842 -37005.3854 310.7339 198.6507 206.7966 349878.3011 -1.2007 -2.2878 PRESSURE: 41358500 -199.118 -91.6769 272.231 -91.6769 109.386 -34.9863 272.231 -34.9863 148.758 GPRESSURE: 41358500 -227.545 -50.9272 304.875 -138.494 173.803 106.698 398.089 -109.356 143.57 PRESSAVG: 41358500 -39.7234 24.8042 83.314 24.8042 -15.2244 28.7744 83.314 28.7744 -33.8349 GPRESSAVG: 41358500 -40.2739 23.6876 82.106 22.8191 -14.7166 29.7691 85.0506 28.2898 -34.1922 TIMING: 41358500 CPU: 25888.8, 0.00960948/step Wall: 25888.8, 0.00960948/step, 23.0668 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41358500 1862.1630 10471.3093 6829.2277 83.3486 -81656.6996 787.6678 0.0000 0.0000 24513.3426 -37109.6406 311.5187 -61622.9832 -36935.1720 310.2775 19.6752 29.9426 351145.1462 -29.5942 -29.7275 PRESSURE: 41359000 -791.152 176.831 -40.2628 176.831 -427.457 -146.717 -40.2628 -146.717 -106.249 GPRESSURE: 41359000 -682.101 196.502 48.2454 99.992 -402.442 11.8555 -113.917 -261.356 -213.669 PRESSAVG: 41359000 -42.1623 -6.71687 30.0308 -6.71687 67.0547 -1.02321 30.0308 -1.02321 6.2578 GPRESSAVG: 41359000 -43.6273 -6.93377 29.7847 -5.79936 67.4744 -0.878555 32.7577 -0.546589 5.56174 TIMING: 41359000 CPU: 25893.7, 0.00965925/step Wall: 25893.7, 0.00965925/step, 23.1849 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41359000 1850.3813 10529.9380 6868.2376 98.0314 -81113.1241 425.6133 0.0000 0.0000 24103.2344 -37237.6882 306.3070 -61340.9226 -37074.0540 309.6605 -441.6195 -432.7374 349762.6233 10.3834 9.8029 LDB: ============= START OF LOAD BALANCING ============== 25898.8 LDB: ============== END OF LOAD BALANCING =============== 25898.8 LDB: =============== DONE WITH MIGRATION ================ 25898.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25899.2 LDB: Largest compute 2671 load 0.045334 is 13.7% of average load 0.331321 LDB: Average compute 0.012472 is 3.8% of average load 0.331321 LDB: TIME 25899.2 LOAD: AVG 0.331321 MAX 0.357975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25899.2 LOAD: AVG 0.331321 MAX 0.357975 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25899.2 LOAD: AVG 0.331321 MAX 0.350732 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25899.2 LDB: =============== DONE WITH MIGRATION ================ 25899.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41359500 -168.102 78.0053 -40.5697 78.0053 -199.396 76.1303 -40.5697 76.1303 -81.8225 GPRESSURE: 41359500 -70.4134 291.641 -122.066 180.355 -199.839 141.594 -25.5143 -32.4312 -108.367 PRESSAVG: 41359500 -7.11415 -70.6311 -6.6355 -70.6311 23.4731 -7.30947 -6.6355 -7.30947 -12.4228 GPRESSAVG: 41359500 -5.9961 -70.1853 -6.4508 -69.4528 20.8572 -8.87795 -7.74337 -6.91643 -12.4561 TIMING: 41359500 CPU: 25898.5, 0.00973514/step Wall: 25898.5, 0.00973514/step, 23.3657 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41359500 1942.6578 10425.7486 6858.9607 93.9143 -81387.9699 456.7529 0.0000 0.0000 24254.6908 -37355.2448 308.2318 -61609.9356 -37176.8915 309.8347 -149.7735 -126.2064 350227.7290 1.3120 0.8017 PRESSURE: 41360000 118.729 -21.1075 -83.3263 -21.1075 89.5655 -71.6619 -83.3263 -71.6619 -542.676 GPRESSURE: 41360000 284.082 100.827 -33.2593 -83.4905 104.093 -208.952 30.6736 -428.732 -629.597 PRESSAVG: 41360000 18.6908 -65.5082 34.8421 -65.5082 -2.86604 -8.80281 34.8421 -8.80281 -1.2929 GPRESSAVG: 41360000 17.5065 -64.4789 31.1202 -64.3324 -1.31864 -8.366 35.7571 -10.4206 -0.555426 TIMING: 41360000 CPU: 25903.4, 0.00967502/step Wall: 25903.4, 0.00967502/step, 23.22 hours remaining, 3914.648438 MB of memory 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 1932.9371 10457.1777 6815.3542 106.1336 -81476.5856 813.0702 0.0000 0.0000 24422.2652 -36929.6476 310.3613 -61351.9128 -36752.7270 310.4468 -111.4604 -80.4740 350851.6599 4.8440 5.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41360000 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: 41360500 530.296 79.1451 -232.425 79.1451 219.027 143.922 -232.425 143.922 169.431 GPRESSURE: 41360500 497.357 136.499 -159.17 75.9473 403.901 103.43 -127.877 52.3321 112.171 PRESSAVG: 41360500 88.2586 -0.698028 6.75585 -0.698028 -85.4925 -98.0126 6.75585 -98.0126 25.8276 GPRESSAVG: 41360500 88.531 -2.5539 7.14503 -1.88186 -84.381 -97.8311 6.07367 -96.3945 26.841 TIMING: 41360500 CPU: 25908.2, 0.00955608/step Wall: 25908.2, 0.00955608/step, 22.9333 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41360500 1937.2086 10362.5824 6903.5167 95.6909 -81679.9237 825.1441 0.0000 0.0000 24605.5132 -36950.2678 312.6901 -61555.7810 -36768.8501 311.3707 306.2516 337.8097 349209.9321 9.5312 10.3303 LDB: ============= START OF LOAD BALANCING ============== 25914.2 LDB: ============== END OF LOAD BALANCING =============== 25914.2 LDB: =============== DONE WITH MIGRATION ================ 25914.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25914.5 LDB: Largest compute 78 load 0.044488 is 13.5% of average load 0.329662 LDB: Average compute 0.012447 is 3.8% of average load 0.329662 LDB: TIME 25914.5 LOAD: AVG 0.329662 MAX 0.354487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25914.5 LOAD: AVG 0.329662 MAX 0.354487 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25914.5 LOAD: AVG 0.329662 MAX 0.349269 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25914.5 LDB: =============== DONE WITH MIGRATION ================ 25914.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41361000 140.407 223.996 -440.22 223.996 117.495 501.208 -440.22 501.208 211.126 GPRESSURE: 41361000 193.269 120.674 -329.1 118.647 77.471 424.459 -420.119 320.536 329.28 PRESSAVG: 41361000 46.9771 20.7808 -7.17965 20.7808 -73.5411 16.6907 -7.17965 16.6907 2.70969 GPRESSAVG: 41361000 47.0082 20.9998 -8.27827 20.229 -72.1521 18.8282 -9.07592 14.8864 2.18981 TIMING: 41361000 CPU: 25912.9, 0.00956726/step Wall: 25912.9, 0.00956726/step, 22.9588 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41361000 1881.9924 10428.9401 6863.3194 95.4850 -81697.3653 767.6466 0.0000 0.0000 24392.0223 -37267.9596 309.9770 -61659.9818 -37098.5373 310.2653 156.3426 200.0069 349835.4348 -7.9514 -7.6514 PRESSURE: 41361500 506.632 -4.03977 -41.4681 -4.03977 -103.666 -313.955 -41.4681 -313.955 861.621 GPRESSURE: 41361500 557.326 56.2335 -228.965 68.9896 4.79473 -176.133 23.029 -487.55 774.689 PRESSAVG: 41361500 46.3978 57.7192 -33.0674 57.7192 -36.6731 -17.6441 -33.0674 -17.6441 25.0111 GPRESSAVG: 41361500 47.8093 57.7472 -34.0555 59.3329 -36.6539 -18.6547 -31.8998 -19.19 25.2134 TIMING: 41361500 CPU: 25917.8, 0.00964901/step Wall: 25917.8, 0.009649/step, 23.1536 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41361500 1895.5152 10474.0165 6896.7113 99.0516 -81648.7675 788.0513 0.0000 0.0000 24239.5034 -37255.9183 308.0388 -61495.4216 -37090.4852 309.9530 421.5289 445.6033 350162.4609 11.5786 12.1229 PRESSURE: 41362000 -299.654 58.4222 -185.946 58.4222 70.7329 -103.411 -185.946 -103.411 423.855 GPRESSURE: 41362000 -133.976 208.899 -199.047 112.551 -71.4865 -156.801 -266.102 -60.9761 487.597 PRESSAVG: 41362000 9.14157 21.9195 -17.277 21.9195 -56.6073 53.216 -17.277 53.216 12.5066 GPRESSAVG: 41362000 9.60118 20.2361 -16.4493 22.6391 -58.7669 53.6093 -17.4409 53.2835 12.9493 TIMING: 41362000 CPU: 25922.6, 0.00959063/step Wall: 25922.6, 0.00959063/step, 23.0122 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41362000 1881.3443 10412.7795 6817.8281 87.5769 -81513.0833 644.1551 0.0000 0.0000 24422.2124 -37247.1869 310.3607 -61669.3994 -37066.4277 310.0595 64.9778 94.0445 349329.5990 -11.6530 -12.0721 PRESSURE: 41362500 -294.169 -190.924 372.088 -190.924 -19.6289 -245.043 372.088 -245.043 379.272 GPRESSURE: 41362500 -172.389 -334.351 280.222 -70.0764 -78.847 -245.49 508.32 -201.715 350.52 PRESSAVG: 41362500 -5.41231 25.5964 -64.8897 25.5964 -23.0727 35.8244 -64.8897 35.8244 35.0102 GPRESSAVG: 41362500 -6.19557 27.6707 -65.103 25.533 -23.4051 36.6306 -63.0925 35.9746 34.2314 TIMING: 41362500 CPU: 25927.4, 0.00962454/step Wall: 25927.4, 0.00962454/step, 23.0922 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41362500 1901.1605 10458.4410 6815.1933 91.4046 -81327.9459 578.1916 0.0000 0.0000 24364.2338 -37119.3212 309.6239 -61483.5550 -36942.6161 310.1658 21.8245 33.0946 350551.5972 2.1751 1.5436 LDB: ============= START OF LOAD BALANCING ============== 25929.6 LDB: ============== END OF LOAD BALANCING =============== 25929.6 LDB: =============== DONE WITH MIGRATION ================ 25929.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25929.9 LDB: Largest compute 2578 load 0.042659 is 13.0% of average load 0.329034 LDB: Average compute 0.012431 is 3.8% of average load 0.329034 LDB: TIME 25929.9 LOAD: AVG 0.329034 MAX 0.353088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25929.9 LOAD: AVG 0.329034 MAX 0.353088 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25929.9 LOAD: AVG 0.329034 MAX 0.34785 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25929.9 LDB: =============== DONE WITH MIGRATION ================ 25930 Info: useSync: 1 useProxySync: 0 PRESSURE: 41363000 224.694 -64.115 -214.362 -64.115 -22.9223 -54.7653 -214.362 -54.7653 79.0729 GPRESSURE: 41363000 249.4 -162.06 -149.706 46.9577 37.2011 55.193 -326.431 21.0068 91.5187 PRESSAVG: 41363000 35.1289 22.0772 -30.2459 22.0772 -12.3049 65.8071 -30.2459 65.8071 0.175457 GPRESSAVG: 41363000 35.3309 21.1279 -28.6242 21.3853 -10.4271 65.6347 -32.0023 67.4252 -0.569713 TIMING: 41363000 CPU: 25932.2, 0.00968039/step Wall: 25932.2, 0.00968039/step, 23.2249 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41363000 1888.0512 10401.4370 6830.0221 90.8599 -81173.3842 517.8478 0.0000 0.0000 24585.6675 -36859.4987 312.4379 -61445.1662 -36675.3103 310.5242 93.6148 126.0398 349223.7473 7.6665 8.1114 PRESSURE: 41363500 -233.428 157.366 -134.773 157.366 -209.795 88.6714 -134.773 88.6714 -454.308 GPRESSURE: 41363500 -318.354 172.399 -161.995 243.804 -201.782 57.6884 -195.672 16.3434 -392.735 PRESSAVG: 41363500 31.4473 15.2386 -27.3659 15.2386 8.50177 18.5925 -27.3659 18.5925 23.7408 GPRESSAVG: 41363500 32.6161 16.6452 -28.6213 14.1197 7.65973 17.9111 -28.6471 17.8749 22.0892 TIMING: 41363500 CPU: 25937, 0.00963678/step Wall: 25937, 0.00963678/step, 23.1189 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41363500 1893.9766 10346.2430 6816.5687 88.7055 -81526.4885 558.2804 0.0000 0.0000 24561.8032 -37260.9111 312.1346 -61822.7143 -37084.3989 310.7321 -299.1771 -304.2901 350345.5960 21.2299 20.7883 PRESSURE: 41364000 -186.813 207.925 252.11 207.925 -61.7538 54.8391 252.11 54.8391 62.8186 GPRESSURE: 41364000 -93.6137 281.528 218.25 61.4865 -48.673 -51.5471 245.727 81.6227 73.1843 PRESSAVG: 41364000 14.6188 16.1336 16.1347 16.1336 23.5112 -37.0953 16.1347 -37.0953 12.3347 GPRESSAVG: 41364000 16.621 17.34 14.777 15.9825 23.249 -36.9539 16.7507 -38.6306 12.719 TIMING: 41364000 CPU: 25941.8, 0.00961545/step Wall: 25941.8, 0.00961545/step, 23.0664 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41364000 1978.4976 10394.9147 6883.5878 84.4203 -81739.6542 849.7303 0.0000 0.0000 24419.0520 -37129.4516 310.3205 -61548.5035 -36964.5650 310.3564 -61.9162 -23.0342 349848.2299 16.8216 17.5297 LDB: ============= START OF LOAD BALANCING ============== 25945 LDB: ============== END OF LOAD BALANCING =============== 25945 LDB: =============== DONE WITH MIGRATION ================ 25945 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25945.4 LDB: Largest compute 78 load 0.044533 is 13.5% of average load 0.329047 LDB: Average compute 0.012440 is 3.8% of average load 0.329047 LDB: TIME 25945.4 LOAD: AVG 0.329047 MAX 0.352712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3914.65 MB LDB: TIME 25945.4 LOAD: AVG 0.329047 MAX 0.352712 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: TIME 25945.4 LOAD: AVG 0.329047 MAX 0.348489 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3914.65 MB LDB: ============== END OF LOAD BALANCING =============== 25945.4 LDB: =============== DONE WITH MIGRATION ================ 25945.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41364500 178.74 -176.933 182.454 -176.933 -294.631 -196.315 182.454 -196.315 -221.36 GPRESSURE: 41364500 159.731 -342.801 211.464 -224.326 -336.316 -235.146 170.495 -27.377 -102.639 PRESSAVG: 41364500 5.7981 67.8176 -22.652 67.8176 -71.1216 27.7602 -22.652 27.7602 13.408 GPRESSAVG: 41364500 6.21831 65.4959 -22.1189 66.6897 -71.0226 27.8019 -20.0943 26.8042 12.4413 TIMING: 41364500 CPU: 25946.7, 0.00972728/step Wall: 25946.7, 0.00972728/step, 23.3333 hours remaining, 3914.648438 MB of memory in use. ENERGY: 41364500 1853.8474 10492.7453 6887.5413 106.4817 -81783.2133 704.7690 0.0000 0.0000 24541.7387 -37196.0898 311.8796 -61737.8285 -37008.3342 310.0466 -112.4171 -93.0750 350093.6986 -17.3052 -17.4543 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 15.6481 121.348 -15.3708 121.348 -346.498 99.1612 -15.3708 99.1612 -372.562 GPRESSURE: 41365000 -16.9468 166.251 -114.161 74.1755 -272.597 244.944 -146.623 138.109 -328.958 PRESSAVG: 41365000 74.5637 -3.77519 -4.39588 -3.77519 -28.178 -16.9561 -4.39588 -16.9561 -18.6347 GPRESSAVG: 41365000 73.548 -3.26625 -5.6653 -4.83069 -27.1693 -16.9381 -5.14255 -18.4668 -17.9443 TIMING: 41365000 CPU: 25951.7, 0.00990579/step Wall: 25951.7, 0.00990579/step, 23.7601 hours remaining, 3920.648438 MB of memory 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 1918.7346 10279.3648 6900.3622 94.1181 -81290.4129 579.9392 0.0000 0.0000 24468.9071 -37048.9869 310.9541 -61517.8941 -36866.4637 309.9227 -234.4705 -206.1674 350629.6067 9.2503 9.4782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41365000 PRESSURE: 41365500 -361.679 -441.875 87.5809 -441.875 -405.1 -253.358 87.5809 -253.358 -166.938 GPRESSURE: 41365500 -327.161 -371.001 126.075 -407.71 -326.553 -102.34 177.314 -244.478 -169.214 PRESSAVG: 41365500 6.16283 -3.6491 31.5288 -3.6491 -28.8981 -33.2829 31.5288 -33.2829 -2.01797 GPRESSAVG: 41365500 7.35302 -3.63863 31.6824 -4.3998 -27.6495 -33.4431 31.6005 -33.1935 -2.89059 TIMING: 41365500 CPU: 25956.5, 0.00972732/step Wall: 25956.5, 0.00972732/step, 23.3307 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41365500 1947.0551 10430.9999 6896.4503 105.1115 -81315.5841 616.6801 0.0000 0.0000 24428.9654 -36890.3218 310.4465 -61319.2872 -36707.4856 310.5403 -311.2389 -274.3094 351465.6399 -8.2511 -7.7290 LDB: ============= START OF LOAD BALANCING ============== 25960.7 LDB: ============== END OF LOAD BALANCING =============== 25960.7 LDB: =============== DONE WITH MIGRATION ================ 25960.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25961.1 LDB: Largest compute 78 load 0.043905 is 13.4% of average load 0.328597 LDB: Average compute 0.012428 is 3.8% of average load 0.328597 LDB: TIME 25961.1 LOAD: AVG 0.328597 MAX 0.357661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 25961.1 LOAD: AVG 0.328597 MAX 0.357661 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 25961.1 LOAD: AVG 0.328597 MAX 0.346529 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 25961.1 LDB: =============== DONE WITH MIGRATION ================ 25961.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41366000 45.4263 -271.16 98.5822 -271.16 -236.536 -88.388 98.5822 -88.388 179.612 GPRESSURE: 41366000 93.0702 -240.252 -53.1009 -398.089 -198.423 -79.8936 296.119 -165.779 87.6946 PRESSAVG: 41366000 25.5191 6.18547 12.0561 6.18547 -33.8235 13.99 12.0561 13.99 13.6052 GPRESSAVG: 41366000 23.6033 6.87952 11.5541 5.76958 -33.7069 13.7746 13.2175 12.5323 13.7209 TIMING: 41366000 CPU: 25961.4, 0.00972545/step Wall: 25961.4, 0.00972545/step, 23.3249 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41366000 1860.8376 10524.3314 6903.7038 90.8464 -81084.1193 273.2522 0.0000 0.0000 24663.2607 -36767.8872 313.4239 -61431.1479 -36582.1910 311.3222 -3.8324 -5.8860 349992.8771 1.7669 1.2058 PRESSURE: 41366500 322.166 -19.1594 68.1523 -19.1594 176.648 -108.313 68.1523 -108.313 424.194 GPRESSURE: 41366500 278.66 22.0915 105.507 -95.7148 363.278 -154.145 -86.6987 -52.2833 375.642 PRESSAVG: 41366500 18.561 58.7319 46.9908 58.7319 -15.4877 -12.295 46.9908 -12.295 -5.11947 GPRESSAVG: 41366500 19.509 58.3134 49.3742 59.1191 -15.9251 -11.3788 45.5926 -11.665 -5.37538 TIMING: 41366500 CPU: 25966.2, 0.00960189/step Wall: 25966.2, 0.00960189/step, 23.0272 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41366500 1898.2630 10321.8041 6859.6171 89.6294 -81405.9461 710.1680 0.0000 0.0000 24567.1106 -36959.3540 312.2020 -61526.4646 -36765.0650 311.2286 307.6693 339.1932 350343.5429 -0.6820 -0.5972 PRESSURE: 41367000 143.192 72.0312 -197.582 72.0312 90.0664 -370.357 -197.582 -370.357 39.913 GPRESSURE: 41367000 272.609 45.7143 -199.125 -22.3895 61.895 -335.9 -183.094 -337.543 30.2072 PRESSAVG: 41367000 34.4696 -5.6912 30.29 -5.6912 -14.0529 -74.3735 30.29 -74.3735 -9.66866 GPRESSAVG: 41367000 35.1172 -8.25922 30.2686 -3.71941 -12.3569 -74.9893 29.9045 -75.2355 -7.47955 TIMING: 41367000 CPU: 25971, 0.0096559/step Wall: 25971, 0.0096559/step, 23.1554 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41367000 1831.0577 10422.4924 6870.8759 92.7312 -81457.5508 683.3625 0.0000 0.0000 24428.2690 -37128.7621 310.4376 -61557.0311 -36947.4165 310.3023 91.0570 121.5705 350545.9208 3.5827 5.0936 LDB: ============= START OF LOAD BALANCING ============== 25976.1 LDB: ============== END OF LOAD BALANCING =============== 25976.1 LDB: =============== DONE WITH MIGRATION ================ 25976.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25976.5 LDB: Largest compute 78 load 0.045693 is 13.8% of average load 0.329969 LDB: Average compute 0.012458 is 3.8% of average load 0.329969 LDB: TIME 25976.5 LOAD: AVG 0.329969 MAX 0.364055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 25976.5 LOAD: AVG 0.329969 MAX 0.364055 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 25976.5 LOAD: AVG 0.329969 MAX 0.349123 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 25976.5 LDB: =============== DONE WITH MIGRATION ================ 25976.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41367500 -317.469 -73.8404 206.468 -73.8404 -224.154 92.2672 206.468 92.2672 -328.101 GPRESSURE: 41367500 -344.346 -158.603 251.656 52.8642 -173.379 223.353 202.193 -51.8004 -291.963 PRESSAVG: 41367500 -6.28912 11.9056 80.466 11.9056 8.04799 -10.5274 80.466 -10.5274 19.3213 GPRESSAVG: 41367500 -5.1343 12.3816 82.0102 13.1463 8.4699 -11.27 80.2938 -12.5689 20.6151 TIMING: 41367500 CPU: 25975.9, 0.00968798/step Wall: 25975.9, 0.00968798/step, 23.231 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41367500 1920.9401 10439.8414 6869.9217 88.4698 -81529.0052 512.1107 0.0000 0.0000 24423.7691 -37273.9524 310.3804 -61697.7215 -37093.3294 310.1126 -289.9077 -269.8963 349736.3161 7.0267 7.9836 PRESSURE: 41368000 -519.75 102.747 138.468 102.747 -253.028 -422.36 138.468 -422.36 -480.732 GPRESSURE: 41368000 -374.688 216.993 116.807 140.775 -344.098 -245.05 135.357 -377.586 -467.07 PRESSAVG: 41368000 46.0219 68.8899 8.69314 68.8899 -62.1049 -30.3521 8.69314 -30.3521 41.5081 GPRESSAVG: 41368000 44.9077 69.6741 8.76323 68.2813 -59.1743 -28.6503 9.92744 -29.0531 40.9639 TIMING: 41368000 CPU: 25980.7, 0.00970771/step Wall: 25980.7, 0.00970771/step, 23.2769 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41368000 1945.3048 10569.9955 6855.2099 90.2465 -81276.0414 369.5162 0.0000 0.0000 24393.2227 -37052.5460 309.9922 -61445.7686 -36881.1001 310.4860 -417.8368 -395.2856 350319.5697 8.4750 8.8991 PRESSURE: 41368500 -852.882 -129.591 330.176 -129.591 264.505 187.559 330.176 187.559 224.416 GPRESSURE: 41368500 -699.872 -88.8508 271.11 -154.313 257.801 22.5527 222.385 -22.7174 179.688 PRESSAVG: 41368500 10.246 -23.8226 -1.33269 -23.8226 -3.55963 -36.3172 -1.33269 -36.3172 -13.2228 GPRESSAVG: 41368500 9.58579 -26.4482 -1.93846 -24.0579 -5.82767 -34.2347 -1.05138 -35.9285 -12.4095 TIMING: 41368500 CPU: 25985.6, 0.00979456/step Wall: 25985.6, 0.00979456/step, 23.4838 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41368500 1937.8240 10458.7578 6867.4450 85.2723 -81344.7190 350.8301 0.0000 0.0000 24172.7556 -37471.8342 307.1905 -61644.5898 -37300.7314 309.8937 -121.3203 -87.4609 351114.4597 -2.1788 -2.8838 LDB: ============= START OF LOAD BALANCING ============== 25991.7 LDB: ============== END OF LOAD BALANCING =============== 25991.7 LDB: =============== DONE WITH MIGRATION ================ 25991.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25992.1 LDB: Largest compute 78 load 0.043501 is 13.2% of average load 0.328864 LDB: Average compute 0.012438 is 3.8% of average load 0.328864 LDB: TIME 25992.1 LOAD: AVG 0.328864 MAX 0.356789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 25992.1 LOAD: AVG 0.328864 MAX 0.356789 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 25992.1 LOAD: AVG 0.328864 MAX 0.348414 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 25992.1 LDB: =============== DONE WITH MIGRATION ================ 25992.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41369000 -295.444 -11.8596 -121.666 -11.8596 -693.859 174.843 -121.666 174.843 784.667 GPRESSURE: 41369000 -158.683 107.468 -88.0636 -85.7281 -614.152 292.832 -88.5083 211.56 643.941 PRESSAVG: 41369000 -26.3717 -19.0423 24.7226 -19.0423 -70.7855 24.3233 24.7226 24.3233 -0.204164 GPRESSAVG: 41369000 -25.765 -18.4711 25.7068 -21.1778 -69.3487 23.3367 24.6932 24.9596 0.460373 TIMING: 41369000 CPU: 25990.5, 0.00971079/step Wall: 25990.5, 0.00971079/step, 23.2816 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41369000 1903.2749 10482.8585 6857.0578 82.4452 -81582.8865 637.0092 0.0000 0.0000 24527.4456 -37092.7953 311.6980 -61620.2409 -36907.9146 309.3580 -68.2120 -42.9649 351576.4467 -32.4538 -31.5511 PRESSURE: 41369500 -4.81725 -70.6088 42.6651 -70.6088 -139.846 68.8877 42.6651 68.8877 506.592 GPRESSURE: 41369500 165.784 44.7083 -127.273 -68.5141 -209.413 -28.6832 26.4095 64.119 509.645 PRESSAVG: 41369500 1.46578 0.253821 -16.5851 0.253821 -2.72016 -22.1642 -16.5851 -22.1642 -5.40166 GPRESSAVG: 41369500 2.43145 0.778832 -16.8442 -1.38935 -2.22247 -22.5858 -15.698 -22.7825 -4.39895 TIMING: 41369500 CPU: 25995.3, 0.00974923/step Wall: 25995.3, 0.00974923/step, 23.3724 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41369500 1909.2267 10401.2003 6831.1627 100.9960 -81518.4485 782.8575 0.0000 0.0000 24491.9919 -37001.0134 311.2474 -61493.0052 -36824.9910 311.0671 120.6429 155.3386 350406.3910 -2.2187 -1.3967 PRESSURE: 41370000 -129.737 444.709 476.961 444.709 52.6611 -140.089 476.961 -140.089 -219.265 GPRESSURE: 41370000 -22.0773 496.591 447.585 481.36 66.5521 -84.4235 376.11 -94.9645 -246.581 PRESSAVG: 41370000 2.69635 31.6866 52.3518 31.6866 13.1341 21.2431 52.3518 21.2431 -1.69612 GPRESSAVG: 41370000 2.58898 30.8073 53.3746 32.903 13.1529 20.3707 49.4755 21.6951 -2.81996 TIMING: 41370000 CPU: 26000.2, 0.00967843/step Wall: 26000.2, 0.00967843/step, 23.2013 hours remaining, 3920.648438 MB of memory 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 1965.9143 10391.2560 6862.0080 92.8472 -81503.5935 718.7814 0.0000 0.0000 24384.3011 -37088.4854 309.8789 -61472.7865 -36910.1819 309.9761 -98.7803 -67.3689 349666.6423 4.7114 4.3073 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 272.337 86.3835 316.762 86.3835 388.137 26.9067 316.762 26.9067 -132.126 GPRESSURE: 41370500 239.644 -89.9855 275.952 196.436 331.802 -25.0503 181.454 177.119 24.6061 PRESSAVG: 41370500 3.72803 23.2029 -12.351 23.2029 -6.90722 -7.78121 -12.351 -7.78121 -29.5859 GPRESSAVG: 41370500 3.30169 21.8526 -12.7679 26.0392 -6.59848 -7.55159 -10.4936 -5.35967 -28.1261 TIMING: 41370500 CPU: 26005, 0.00973218/step Wall: 26005, 0.00973218/step, 23.3288 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41370500 1861.6026 10435.4862 6842.0841 83.8822 -81237.7711 406.7682 0.0000 0.0000 24416.0836 -37191.8642 310.2828 -61607.9477 -37002.9601 309.7256 176.1158 198.6841 349002.3499 -10.9217 -10.4743 LDB: ============= START OF LOAD BALANCING ============== 26007.2 LDB: ============== END OF LOAD BALANCING =============== 26007.2 LDB: =============== DONE WITH MIGRATION ================ 26007.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26007.6 LDB: Largest compute 78 load 0.042147 is 12.7% of average load 0.331435 LDB: Average compute 0.012490 is 3.8% of average load 0.331435 LDB: TIME 26007.6 LOAD: AVG 0.331435 MAX 0.356582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26007.6 LOAD: AVG 0.331435 MAX 0.356582 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26007.6 LOAD: AVG 0.331435 MAX 0.35105 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26007.6 LDB: =============== DONE WITH MIGRATION ================ 26007.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41371000 126.781 419.747 175.101 419.747 -307.359 302.982 175.101 302.982 405.401 GPRESSURE: 41371000 69.9964 371.045 322.441 409.123 -212.029 334.287 121.574 334.395 439.747 PRESSAVG: 41371000 55.0997 -20.3843 26.4012 -20.3843 -20.5835 -0.0849082 26.4012 -0.0849083 28.7519 GPRESSAVG: 41371000 55.1768 -17.8958 25.0927 -22.2371 -20.1797 -1.24609 26.8105 -0.446664 28.1273 TIMING: 41371000 CPU: 26009.9, 0.00980402/step Wall: 26009.9, 0.00980402/step, 23.4997 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41371000 1900.5797 10403.9776 6805.6430 88.2438 -81369.3852 574.4470 0.0000 0.0000 24477.2445 -37119.2496 311.0600 -61596.4941 -36941.7169 310.6305 74.9411 99.2382 349487.1437 21.0893 21.0415 PRESSURE: 41371500 381.039 67.4447 -37.1326 67.4447 7.04533 406.39 -37.1326 406.39 379.688 GPRESSURE: 41371500 366.459 -116.977 57.5857 113.52 42.3449 526.219 -103.632 221.256 466.249 PRESSAVG: 41371500 60.589 -38.6356 36.1394 -38.6356 1.47626 -18.5371 36.1394 -18.5371 15.0493 GPRESSAVG: 41371500 59.8071 -38.2538 36.8898 -39.7866 2.70934 -18.7763 35.7001 -20.0906 14.0893 TIMING: 41371500 CPU: 26014.8, 0.00979389/step Wall: 26014.8, 0.00979389/step, 23.474 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41371500 1945.6201 10453.6738 6807.4778 81.8097 -81523.6787 724.2696 0.0000 0.0000 24300.3924 -37210.4354 308.8125 -61510.8278 -37037.7243 310.3212 255.9241 291.6844 349872.3803 25.7049 25.5352 PRESSURE: 41372000 57.2096 -134.428 -62.0735 -134.428 -109.481 -92.8635 -62.0735 -92.8635 -158.806 GPRESSURE: 41372000 46.6227 -100.189 56.869 -39.4412 -60.1122 29.9934 -110.701 17.7 -166.261 PRESSAVG: 41372000 -8.69874 47.8388 -21.6198 47.8388 -6.42484 49.6328 -21.6198 49.6328 -14.532 GPRESSAVG: 41372000 -9.5754 49.2038 -20.8456 48.1062 -7.32268 50.7403 -23.1614 49.8853 -14.2633 TIMING: 41372000 CPU: 26019.7, 0.00972226/step Wall: 26019.7, 0.00972226/step, 23.301 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41372000 1928.4781 10479.8549 6905.7921 97.1676 -81484.1107 541.9039 0.0000 0.0000 24421.4150 -37109.4991 310.3505 -61530.9141 -36923.8257 310.5701 -70.3592 -59.9167 349919.3155 -9.8852 -10.3871 LDB: ============= START OF LOAD BALANCING ============== 26022.9 LDB: ============== END OF LOAD BALANCING =============== 26022.9 LDB: =============== DONE WITH MIGRATION ================ 26022.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26023.3 LDB: Largest compute 78 load 0.043957 is 13.3% of average load 0.330560 LDB: Average compute 0.012459 is 3.8% of average load 0.330560 LDB: TIME 26023.3 LOAD: AVG 0.33056 MAX 0.356489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26023.3 LOAD: AVG 0.33056 MAX 0.356489 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26023.3 LOAD: AVG 0.33056 MAX 0.350061 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26023.3 LDB: =============== DONE WITH MIGRATION ================ 26023.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41372500 -338.328 178.262 -223.304 178.262 -285.203 -89.2315 -223.304 -89.2315 -503.874 GPRESSURE: 41372500 -446.817 77.228 -82.1971 199.226 -99.6614 -177.961 -219.495 -117.593 -519.446 PRESSAVG: 41372500 66.5282 33.8415 59.8965 33.8415 -17.7092 20.6416 59.8965 20.6416 1.62384 GPRESSAVG: 41372500 65.1313 34.1664 59.0734 33.7274 -16.5755 19.3238 59.8213 19.8902 0.822657 TIMING: 41372500 CPU: 26024.6, 0.00971235/step Wall: 26024.6, 0.00971235/step, 23.2759 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41372500 1925.2463 10323.8461 6894.3025 82.6876 -81439.1231 611.7210 0.0000 0.0000 24444.4158 -37156.9039 310.6428 -61601.3197 -36987.8177 310.3207 -375.8016 -355.3080 350439.2801 16.8143 16.4595 PRESSURE: 41373000 -387.398 153.098 116.45 153.098 -198.892 98.8162 116.45 98.8162 36.9746 GPRESSURE: 41373000 -343.845 66.0224 356.31 191.123 -92.4736 148.043 -13.3437 -6.75753 -67.0766 PRESSAVG: 41373000 -25.2532 40.3813 12.2441 40.3813 -56.7473 -24.8916 12.2441 -24.8916 -24.6521 GPRESSAVG: 41373000 -26.5294 37.3495 11.9157 39.5039 -58.8349 -22.7251 12.4863 -25.7979 -24.772 TIMING: 41373000 CPU: 26029.4, 0.00968695/step Wall: 26029.4, 0.00968695/step, 23.2137 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41373000 1952.9864 10436.4528 6847.6684 86.4208 -81546.8109 792.7736 0.0000 0.0000 24467.8261 -36962.6828 310.9403 -61430.5089 -36779.0100 311.4227 -183.1048 -167.7984 350592.9559 -35.5509 -36.7121 PRESSURE: 41373500 437.816 -76.2333 184.282 -76.2333 152.637 41.856 184.282 41.856 -417.999 GPRESSURE: 41373500 311.635 -334.585 157.729 -165.95 146.944 -107.293 -10.221 75.595 -287.653 PRESSAVG: 41373500 8.1072 -16.7046 -29.371 -16.7046 21.9556 21.0354 -29.371 21.0354 21.5938 GPRESSAVG: 41373500 7.2594 -16.4518 -26.8279 -16.3978 21.7304 19.1931 -27.9781 21.6494 22.5299 TIMING: 41373500 CPU: 26034.2, 0.00966491/step Wall: 26034.2, 0.00966491/step, 23.1595 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41373500 1872.4398 10405.1050 6806.1169 88.5258 -81305.9638 632.5855 0.0000 0.0000 24560.3112 -36940.8795 312.1156 -61501.1906 -36764.8945 311.0977 57.4846 56.9753 351227.7367 17.2189 17.1733 LDB: ============= START OF LOAD BALANCING ============== 26038.3 LDB: ============== END OF LOAD BALANCING =============== 26038.3 LDB: =============== DONE WITH MIGRATION ================ 26038.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26038.7 LDB: Largest compute 2559 load 0.042523 is 12.9% of average load 0.329049 LDB: Average compute 0.012412 is 3.8% of average load 0.329049 LDB: TIME 26038.7 LOAD: AVG 0.329049 MAX 0.358068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26038.7 LOAD: AVG 0.329049 MAX 0.358068 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26038.7 LOAD: AVG 0.329049 MAX 0.347063 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26038.7 LDB: =============== DONE WITH MIGRATION ================ 26038.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41374000 242.704 221.614 -116.399 221.614 -113.095 -32.9537 -116.399 -32.9537 -281.71 GPRESSURE: 41374000 129.083 156.19 -172.099 277.253 40.2244 -51.3654 -115.985 52.6646 -220.665 PRESSAVG: 41374000 4.68967 5.03844 14.0953 5.03844 3.90771 39.3082 14.0953 39.3082 7.09456 GPRESSAVG: 41374000 5.84519 5.50417 12.86 4.26732 3.08074 38.1566 16.5102 39.0256 5.46559 TIMING: 41374000 CPU: 26039, 0.00962156/step Wall: 26039, 0.00962156/step, 23.0543 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41374000 1910.5191 10429.5726 6816.4930 82.0596 -81342.6195 711.7231 0.0000 0.0000 24518.7133 -36873.5389 311.5870 -61392.2522 -36695.4767 310.2766 -50.7001 -17.1193 351137.8116 5.2306 4.7972 PRESSURE: 41374500 -173.412 198.351 -349.375 198.351 87.4041 -116.103 -349.375 -116.103 -234.385 GPRESSURE: 41374500 -253.192 108.276 -153.316 324.417 83.931 -152.528 -283.119 21.6466 -88.5405 PRESSAVG: 41374500 -33.7605 -6.33814 -16.2951 -6.33814 4.32072 88.2666 -16.2951 88.2666 7.27217 GPRESSAVG: 41374500 -34.2306 -3.75843 -13.9236 -6.7123 4.97399 86.2015 -17.1206 87.0907 8.07263 TIMING: 41374500 CPU: 26043.8, 0.00956239/step Wall: 26043.8, 0.00956239/step, 22.9112 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41374500 1992.2905 10480.8127 6829.3449 94.0646 -81299.8187 504.4868 0.0000 0.0000 24347.4978 -37051.3214 309.4112 -61398.8192 -36869.9993 310.1161 -106.7976 -85.9339 351519.1294 -7.3892 -7.0613 PRESSURE: 41375000 1.46871 -18.7479 -503.128 -18.7479 292.087 -29.4993 -503.128 -29.4993 0.455432 GPRESSURE: 41375000 -32.2399 -43.5155 -425.735 -14.6297 304.438 19.2504 -491.295 -66.6166 91.4731 PRESSAVG: 41375000 61.2149 3.90765 -8.63931 3.90765 -42.7157 47.9313 -8.63931 47.9313 -15.812 GPRESSAVG: 41375000 61.4488 1.08766 -5.2974 4.11176 -41.7742 49.0605 -9.22411 47.1384 -13.6847 TIMING: 41375000 CPU: 26048.6, 0.00964033/step Wall: 26048.6, 0.00964033/step, 23.0966 hours remaining, 3920.648438 MB of memory 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 1925.9466 10378.9241 6874.7507 94.4545 -81549.6463 797.4089 0.0000 0.0000 24556.6049 -36921.5565 312.0685 -61478.1615 -36736.7355 311.1006 98.0038 121.2236 352333.5856 0.8958 1.9966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41375000 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 LDB: ============= START OF LOAD BALANCING ============== 26053.8 LDB: ============== END OF LOAD BALANCING =============== 26053.8 LDB: =============== DONE WITH MIGRATION ================ 26053.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26054.2 LDB: Largest compute 78 load 0.044543 is 13.5% of average load 0.330519 LDB: Average compute 0.012410 is 3.8% of average load 0.330519 LDB: TIME 26054.2 LOAD: AVG 0.330519 MAX 0.363941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26054.2 LOAD: AVG 0.330519 MAX 0.363941 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26054.2 LOAD: AVG 0.330519 MAX 0.349532 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26054.2 LDB: =============== DONE WITH MIGRATION ================ 26054.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41375500 83.6048 -12.6501 -19.3341 -12.6501 -277.367 118.644 -19.3341 118.644 -66.3405 GPRESSURE: 41375500 101.972 -142.314 -162.769 155.985 -332.489 5.54485 -111.579 28.1919 0.713641 PRESSAVG: 41375500 -59.3704 -15.0736 32.7549 -15.0736 27.4724 47.5355 32.7549 47.5355 17.0908 GPRESSAVG: 41375500 -60.1459 -14.3389 31.6546 -14.2586 29.227 48.3823 32.8381 47.1271 15.9292 TIMING: 41375500 CPU: 26053.6, 0.00982331/step Wall: 26053.6, 0.00982331/step, 23.5336 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41375500 1940.4622 10541.8779 6858.3030 94.6886 -81547.6346 828.8472 0.0000 0.0000 24345.2704 -36938.1853 309.3829 -61283.4557 -36762.5211 311.0035 -86.7010 -76.6010 351295.7228 -4.9358 -4.9966 PRESSURE: 41376000 96.9875 -53.8643 119.271 -53.8643 -41.2021 -164.476 119.271 -164.476 -377.328 GPRESSURE: 41376000 106.231 -245.978 25.9642 -83.9551 -17.262 -94.5219 217.65 96.8541 -321.465 PRESSAVG: 41376000 16.2679 61.9347 47.3571 61.9347 -9.00008 -24.1874 47.3571 -24.1874 15.1221 GPRESSAVG: 41376000 16.0422 60.1729 48.5411 64.0538 -8.47474 -25.4078 46.147 -22.3413 14.491 TIMING: 41376000 CPU: 26058.4, 0.00966265/step Wall: 26058.4, 0.00966265/step, 23.1474 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41376000 1922.5193 10549.4559 6817.4033 86.5267 -81207.5806 672.6702 0.0000 0.0000 24524.9233 -36634.0818 311.6659 -61159.0052 -36465.2481 311.0848 -107.1809 -77.4984 351804.9246 7.4633 7.3529 PRESSURE: 41376500 318.72 12.5419 326.326 12.5419 -9.32744 184.07 326.326 184.07 320.733 GPRESSURE: 41376500 297.366 99.4871 343.422 177.573 -20.5017 224.222 380.158 110.746 448.65 PRESSAVG: 41376500 34.5283 -18.0617 -0.963347 -18.0617 -45.0009 24.4269 -0.963347 24.4269 -0.954838 GPRESSAVG: 41376500 33.402 -17.3601 -2.55914 -17.7347 -48.3111 24.472 -0.929586 25.9585 -1.59778 TIMING: 41376500 CPU: 26063.2, 0.00966921/step Wall: 26063.2, 0.00966921/step, 23.1618 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41376500 1919.6563 10436.9047 6832.2552 93.8353 -81223.0005 679.4595 0.0000 0.0000 24504.7982 -36756.0912 311.4102 -61260.8894 -36585.6802 311.7244 210.0420 241.8380 351559.6210 -3.8091 -5.5023 LDB: ============= START OF LOAD BALANCING ============== 26069.3 LDB: ============== END OF LOAD BALANCING =============== 26069.3 LDB: =============== DONE WITH MIGRATION ================ 26069.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26069.6 LDB: Largest compute 78 load 0.045032 is 13.7% of average load 0.328605 LDB: Average compute 0.012396 is 3.8% of average load 0.328605 LDB: TIME 26069.7 LOAD: AVG 0.328605 MAX 0.350204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26069.7 LOAD: AVG 0.328605 MAX 0.350204 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26069.7 LOAD: AVG 0.328605 MAX 0.347737 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26069.7 LDB: =============== DONE WITH MIGRATION ================ 26069.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41377000 -185.92 201.791 81.545 201.791 15.7649 4.0229 81.545 4.0229 27.3943 GPRESSURE: 41377000 -99.5714 89.356 45.7819 299.323 -5.61351 117.198 -48.8819 -60.6448 -15.1794 PRESSAVG: 41377000 23.7702 -1.38493 42.2867 -1.38493 -21.0203 25.0486 42.2867 25.0486 4.55855 GPRESSAVG: 41377000 23.1989 -4.06165 42.7618 -2.2551 -20.9943 25.9897 42.953 25.8888 4.21446 TIMING: 41377000 CPU: 26068.1, 0.00966621/step Wall: 26068.1, 0.00966621/step, 23.1533 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41377000 1878.4703 10581.5099 6839.6383 80.4361 -81440.0203 867.9216 0.0000 0.0000 24455.8197 -36736.2245 310.7877 -61192.0442 -36559.6447 311.6457 -47.5870 -40.1214 352043.3605 2.4362 2.1397 PRESSURE: 41377500 -228.834 195.219 44.3034 195.219 -250.954 -346.222 44.3034 -346.222 251.114 GPRESSURE: 41377500 -94.9986 391.51 6.79276 74.0931 -283.25 -412.617 40.5443 -193.978 232.335 PRESSAVG: 41377500 77.7123 -3.38191 16.9129 -3.38191 -62.7253 -7.29579 16.9129 -7.29579 5.67176 GPRESSAVG: 41377500 78.0388 -1.40116 16.1169 -4.57066 -62.7154 -7.46986 19.0932 -6.26138 3.83529 TIMING: 41377500 CPU: 26072.9, 0.00966492/step Wall: 26072.9, 0.00966492/step, 23.1488 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41377500 1913.1743 10477.3787 6834.2236 88.0324 -81148.8703 642.5592 0.0000 0.0000 24251.4947 -36942.0074 308.1912 -61193.5021 -36763.4381 311.6199 -76.2245 -48.6378 350787.7143 6.8862 6.3862 PRESSURE: 41378000 -570.574 68.6814 34.4494 68.6814 553.882 196.391 34.4494 196.391 -27.5712 GPRESSURE: 41378000 -424.391 -27.8954 235.697 171.936 524.58 258.193 71.9381 127.482 -15.1659 PRESSAVG: 41378000 45.2765 -34.8608 69.209 -34.8608 17.0664 -37.5668 69.209 -37.5668 -4.48899 GPRESSAVG: 41378000 45.2664 -37.0394 69.6136 -34.4553 16.774 -38.064 67.6538 -37.0658 -3.35889 TIMING: 41378000 CPU: 26077.7, 0.0096631/step Wall: 26077.7, 0.0096631/step, 23.1431 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41378000 1921.7235 10433.3408 6882.5368 93.7758 -81698.4580 885.9592 0.0000 0.0000 24489.0495 -36992.0724 311.2100 -61481.1219 -36808.6872 311.3864 -14.7543 28.3411 350520.9843 19.2846 19.5605 PRESSURE: 41378500 -369.828 -24.726 181.119 -24.726 -487.29 214.587 181.119 214.587 -282.174 GPRESSURE: 41378500 -302.067 -71.3378 256.421 133.6 -554.815 -0.557454 15.8965 50.3707 -238.137 PRESSAVG: 41378500 30.8271 19.2069 -5.44868 19.2069 -80.768 -50.1767 -5.44868 -50.1767 11.2531 GPRESSAVG: 41378500 31.6732 19.7095 -6.63052 20.4658 -78.9376 -51.9547 -4.59103 -49.726 10.0829 TIMING: 41378500 CPU: 26082.6, 0.00968077/step Wall: 26082.6, 0.00968076/step, 23.1841 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41378500 1867.0400 10341.8228 6883.2725 100.9272 -81533.4712 617.2392 0.0000 0.0000 24335.8932 -37387.2763 309.2637 -61723.1695 -37217.3547 309.6904 -379.7641 -365.0067 352235.3604 -12.8960 -12.3938 LDB: ============= START OF LOAD BALANCING ============== 26084.7 LDB: ============== END OF LOAD BALANCING =============== 26084.7 LDB: =============== DONE WITH MIGRATION ================ 26084.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26085.1 LDB: Largest compute 276 load 0.045554 is 13.9% of average load 0.328471 LDB: Average compute 0.012426 is 3.8% of average load 0.328471 LDB: TIME 26085.1 LOAD: AVG 0.328471 MAX 0.356367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26085.1 LOAD: AVG 0.328471 MAX 0.356367 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26085.1 LOAD: AVG 0.328471 MAX 0.347122 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26085.1 LDB: =============== DONE WITH MIGRATION ================ 26085.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41379000 -472.442 105.625 211.62 105.625 -159.858 -124.835 211.62 -124.835 352.044 GPRESSURE: 41379000 -307.427 138.729 343.236 129.492 -161.131 -126.64 154.173 -101.372 291.201 PRESSAVG: 41379000 34.098 18.6427 1.37863 18.6427 -48.6692 -61.9378 1.37863 -61.9378 -19.4235 GPRESSAVG: 41379000 35.7773 18.3998 0.347588 19.0416 -49.583 -61.2873 2.95595 -62.8312 -19.3143 TIMING: 41379000 CPU: 26087.4, 0.00963232/step Wall: 26087.4, 0.00963232/step, 23.0667 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41379000 1948.0686 10526.6112 6918.5266 85.8301 -81850.1477 792.6015 0.0000 0.0000 24502.1274 -37076.3822 311.3762 -61578.5097 -36909.3139 310.8546 -93.4187 -59.1190 351498.8031 -11.3315 -11.0400 PRESSURE: 41379500 -110.71 399.845 -135.877 399.845 -236.991 -21.3537 -135.877 -21.3537 -492.526 GPRESSURE: 41379500 -140.271 326.555 -358.647 395.373 -252.295 17.5781 -20.5849 -71.4194 -364.764 PRESSAVG: 41379500 54.7277 28.8799 50.8398 28.8799 -76.9936 5.27236 50.8398 5.27236 22.5284 GPRESSAVG: 41379500 55.5918 29.4895 50.9666 30.2037 -75.8799 6.81252 50.9073 5.64228 22.9852 TIMING: 41379500 CPU: 26092.2, 0.00960434/step Wall: 26092.2, 0.00960434/step, 22.9984 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41379500 1921.9084 10455.4334 6898.3406 105.8760 -81405.5829 566.0640 0.0000 0.0000 24367.5200 -37090.4405 309.6656 -61457.9605 -36909.1114 310.4493 -280.0757 -252.4435 351617.6350 0.0875 0.8990 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 -361.842 101.882 -201.712 101.882 272.046 -489.774 -201.712 -489.774 -215.132 GPRESSURE: 41380000 -298.862 72.1662 -391.794 231.686 306.853 -567.149 -111.376 -290.381 -256.745 PRESSAVG: 41380000 53.2436 47.0508 -24.1815 47.0508 -76.402 55.9197 -24.1815 55.9197 5.31757 GPRESSAVG: 41380000 54.7617 47.0539 -23.3673 46.2528 -78.6735 57.0747 -25.7079 55.319 6.03323 TIMING: 41380000 CPU: 26097, 0.00965434/step Wall: 26097, 0.00965434/step, 23.1168 hours remaining, 3920.648438 MB of memory 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 1869.4683 10468.0682 6825.3849 86.0888 -81491.1530 573.8385 0.0000 0.0000 24318.4308 -37349.8735 309.0418 -61668.3043 -37166.5799 309.6109 -101.6425 -82.9180 351441.5909 -5.9469 -5.9595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41380000 LDB: ============= START OF LOAD BALANCING ============== 26100.1 LDB: ============== END OF LOAD BALANCING =============== 26100.1 LDB: =============== DONE WITH MIGRATION ================ 26100.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26100.5 LDB: Largest compute 77 load 0.045579 is 13.8% of average load 0.330337 LDB: Average compute 0.012416 is 3.8% of average load 0.330337 LDB: TIME 26100.5 LOAD: AVG 0.330337 MAX 0.36176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26100.5 LOAD: AVG 0.330337 MAX 0.36176 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26100.5 LOAD: AVG 0.330337 MAX 0.349918 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26100.5 LDB: =============== DONE WITH MIGRATION ================ 26100.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41380500 297.062 204.532 -78.0932 204.532 374.593 -123.723 -78.0932 -123.723 429.156 GPRESSURE: 41380500 217.633 165.625 75.7358 148.171 428.192 -69.0636 -91.6376 -129.716 465.886 PRESSAVG: 41380500 33.0239 66.2108 -22.7453 66.2108 -29.8792 -40.3851 -22.7453 -40.3851 -12.3477 GPRESSAVG: 41380500 31.4803 63.8678 -23.3762 65.257 -30.7712 -40.6965 -21.575 -38.778 -12.2967 TIMING: 41380500 CPU: 26101.8, 0.00961716/step Wall: 26101.8, 0.00961716/step, 23.0264 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41380500 1924.8573 10340.7253 6787.1723 82.8639 -81528.3625 803.0756 0.0000 0.0000 24397.0331 -37192.6348 310.0407 -61589.6680 -37013.0306 309.5779 366.9367 370.5705 350363.6213 -3.0677 -3.8625 PRESSURE: 41381000 -35.119 -37.4132 19.2928 -37.4132 114.635 48.0454 19.2928 48.0454 140.647 GPRESSURE: 41381000 13.9128 -0.402359 -37.6616 198.419 66.6961 112.642 27.8144 -107.131 129.245 PRESSAVG: 41381000 -19.7868 -20.8137 19.4426 -20.8137 16.7092 -30.035 19.4426 -30.035 -16.2477 GPRESSAVG: 41381000 -18.2573 -18.7279 19.8941 -21.1138 16.3124 -28.9869 17.8282 -29.3839 -17.3671 TIMING: 41381000 CPU: 26106.6, 0.00959736/step Wall: 26106.6, 0.00959736/step, 22.9777 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41381000 1937.5290 10529.0874 6853.7453 87.3226 -81469.9390 579.4524 0.0000 0.0000 24329.3443 -37153.4580 309.1805 -61482.8023 -36986.4305 308.6660 73.3875 69.9513 351353.2723 -6.4418 -6.4373 PRESSURE: 41381500 -179.066 288.874 -115.936 288.874 -628.157 -124.342 -115.936 -124.342 -711.038 GPRESSURE: 41381500 -250.295 278.235 -152.784 264.925 -464.939 73.4418 -115.772 -125.226 -748.032 PRESSAVG: 41381500 -59.86 62.1975 39.7854 62.1975 33.9303 8.98346 39.7854 8.98346 -2.90985 GPRESSAVG: 41381500 -59.9649 60.8587 39.3544 62.6623 33.5434 6.56653 42.8363 8.69082 -1.29228 TIMING: 41381500 CPU: 26111.4, 0.00965697/step Wall: 26111.4, 0.00965697/step, 23.119 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41381500 1898.3840 10425.4336 6869.3607 103.2966 -81488.6731 521.1210 0.0000 0.0000 24309.2970 -37361.7803 308.9257 -61671.0772 -37190.3430 310.2626 -506.0871 -487.7552 350951.4839 -9.6132 -9.2379 LDB: ============= START OF LOAD BALANCING ============== 26115.6 LDB: ============== END OF LOAD BALANCING =============== 26115.6 LDB: =============== DONE WITH MIGRATION ================ 26115.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26115.9 LDB: Largest compute 2465 load 0.042605 is 12.9% of average load 0.329037 LDB: Average compute 0.012447 is 3.8% of average load 0.329037 LDB: TIME 26116 LOAD: AVG 0.329037 MAX 0.355521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26116 LOAD: AVG 0.329037 MAX 0.355521 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26116 LOAD: AVG 0.329037 MAX 0.348264 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26116 LDB: =============== DONE WITH MIGRATION ================ 26116 Info: useSync: 1 useProxySync: 0 PRESSURE: 41382000 -625.23 50.2259 304.269 50.2259 -324.854 45.9468 304.269 45.9468 -128.442 GPRESSURE: 41382000 -674.511 -35.2602 274.033 10.5816 -205.783 79.2267 151.008 102.942 -172.748 PRESSAVG: 41382000 -17.3637 3.17659 39.2506 3.17659 -7.7588 -9.43308 39.2506 -9.43308 4.81696 GPRESSAVG: 41382000 -17.6294 3.73339 37.2492 4.05744 -8.17225 -9.83361 39.842 -11.5567 5.85656 TIMING: 41382000 CPU: 26116.3, 0.00965175/step Wall: 26116.3, 0.00965175/step, 23.1052 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41382000 1901.3814 10479.7611 6867.2978 81.3860 -81398.9412 462.5166 0.0000 0.0000 24303.4636 -37303.1347 308.8516 -61606.5983 -37119.2636 308.4991 -359.5088 -351.0141 350521.7642 -6.7685 -6.6484 PRESSURE: 41382500 -439.17 -153.095 -291.124 -153.095 -168.815 -433.014 -291.124 -433.014 -674.71 GPRESSURE: 41382500 -411.21 -76.5753 -344.853 -296.618 -194.74 -350.302 -107.849 -378.621 -618.788 PRESSAVG: 41382500 17.1314 34.9831 6.42655 34.9831 -7.65223 -4.31069 6.42655 -4.31069 14.6148 GPRESSAVG: 41382500 18.5865 38.2863 6.51741 34.217 -8.54343 -2.12234 9.56936 -6.08169 13.9951 TIMING: 41382500 CPU: 26121.1, 0.00963995/step Wall: 26121.1, 0.00963995/step, 23.0756 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41382500 1904.0152 10372.1515 6863.6033 91.5516 -81430.6299 531.1414 0.0000 0.0000 24295.8747 -37372.2921 308.7551 -61668.1669 -37196.1306 309.4420 -427.5650 -408.2461 352414.1433 8.0313 8.0127 PRESSURE: 41383000 50.4611 -132.726 -268.123 -132.726 -138.137 330.33 -268.123 330.33 -10.3778 GPRESSURE: 41383000 63.1202 -115.524 -270.866 -28.4493 -108 199.365 -217.535 271.973 -68.9964 PRESSAVG: 41383000 -11.2357 53.3092 -50.7027 53.3092 6.4037 -37.3818 -50.7027 -37.3818 10.1941 GPRESSAVG: 41383000 -11.184 52.7094 -49.6856 51.9988 7.82973 -38.5505 -50.6904 -38.5169 10.3362 TIMING: 41383000 CPU: 26125.9, 0.0095948/step Wall: 26125.9, 0.0095948/step, 22.9662 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41383000 1888.4792 10437.1785 6825.5433 89.6482 -81553.2251 460.8890 0.0000 0.0000 24484.1849 -37367.3019 311.1482 -61851.4868 -37198.8822 308.7307 -32.6845 -37.9587 350679.7399 1.7874 2.3273 LDB: ============= START OF LOAD BALANCING ============== 26130.9 LDB: ============== END OF LOAD BALANCING =============== 26130.9 LDB: =============== DONE WITH MIGRATION ================ 26130.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26131.3 LDB: Largest compute 2464 load 0.042431 is 12.9% of average load 0.330168 LDB: Average compute 0.012448 is 3.8% of average load 0.330168 LDB: TIME 26131.3 LOAD: AVG 0.330168 MAX 0.356462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26131.3 LOAD: AVG 0.330168 MAX 0.356462 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26131.3 LOAD: AVG 0.330168 MAX 0.349699 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26131.3 LDB: =============== DONE WITH MIGRATION ================ 26131.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41383500 346.51 -37.2288 405.283 -37.2288 162.427 179.687 405.283 179.687 13.6637 GPRESSURE: 41383500 362.465 -214.884 288.852 -68.6241 111.392 119.708 400.62 -9.93162 61.9535 PRESSAVG: 41383500 57.5096 43.7522 -33.297 43.7522 26.8807 -30.7206 -33.297 -30.7206 -7.817 GPRESSAVG: 41383500 58.1693 44.0128 -33.9546 42.0966 26.3407 -31.8811 -32.442 -29.6117 -6.94845 TIMING: 41383500 CPU: 26130.7, 0.00963121/step Wall: 26130.7, 0.00963121/step, 23.052 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41383500 1888.0369 10464.1183 6869.1833 89.2160 -81580.2956 631.5055 0.0000 0.0000 24403.1147 -37235.1211 310.1180 -61638.2357 -37068.8042 309.1766 174.2000 178.6038 349248.0874 25.5244 25.8538 PRESSURE: 41384000 -288.143 12.3552 191.124 12.3552 -135.797 -38.9114 191.124 -38.9114 -513.952 GPRESSURE: 41384000 -374.86 -122.625 56.9212 134.406 -229.983 -135.896 178.055 -30.9869 -318.141 PRESSAVG: 41384000 -30.4869 -45.5337 20.2135 -45.5337 32.7435 -24.8347 20.2135 -24.8347 24.0927 GPRESSAVG: 41384000 -30.7157 -44.8994 18.5333 -44.5992 32.235 -25.929 19.9117 -24.5741 23.7467 TIMING: 41384000 CPU: 26135.5, 0.00958451/step Wall: 26135.5, 0.00958451/step, 22.9389 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41384000 1916.9292 10475.9152 6872.1870 100.0403 -81156.3721 495.1630 0.0000 0.0000 24091.4397 -37204.6976 306.1572 -61296.1373 -37024.3113 308.5474 -312.6306 -307.6613 350618.6028 8.7831 8.4220 PRESSURE: 41384500 271.947 247.526 -75.2997 247.526 -537.372 219.663 -75.2997 219.663 -75.0374 GPRESSURE: 41384500 29.4163 38.1064 -142.777 175.372 -461.502 129.257 -34.4413 265.582 84.9759 PRESSAVG: 41384500 72.7773 47.8042 27.7142 47.8042 -39.1265 -55.4284 27.7142 -55.4284 -2.85573 GPRESSAVG: 41384500 71.2372 46.3146 29.0286 48.9289 -38.849 -57.3628 28.8681 -55.1137 -2.68835 TIMING: 41384500 CPU: 26140.3, 0.00962384/step Wall: 26140.3, 0.00962384/step, 23.0317 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41384500 1871.4849 10602.2694 6891.5750 82.3007 -81538.2855 604.4830 0.0000 0.0000 24373.4619 -37112.7105 309.7411 -61486.1724 -36946.5057 309.5599 -113.4876 -115.7034 349379.3264 10.2650 9.8999 LDB: ============= START OF LOAD BALANCING ============== 26146.3 LDB: ============== END OF LOAD BALANCING =============== 26146.3 LDB: =============== DONE WITH MIGRATION ================ 26146.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26146.7 LDB: Largest compute 78 load 0.043237 is 13.1% of average load 0.329889 LDB: Average compute 0.012448 is 3.8% of average load 0.329889 LDB: TIME 26146.7 LOAD: AVG 0.329889 MAX 0.355502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26146.7 LOAD: AVG 0.329889 MAX 0.355502 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26146.7 LOAD: AVG 0.329889 MAX 0.349238 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26146.7 LDB: =============== DONE WITH MIGRATION ================ 26146.7 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 541.678 284.323 -7.86824 284.323 151.984 408.019 -7.86824 408.019 592.83 GPRESSURE: 41385000 504.012 273.518 64.7239 275.285 227.859 545.17 -183.037 230.433 599.242 PRESSAVG: 41385000 46.0105 6.73957 -7.2592 6.73957 -21.1193 -5.30409 -7.2592 -5.30409 30.4861 GPRESSAVG: 41385000 46.1475 7.25536 -5.72993 7.18352 -21.8279 -4.42429 -7.80955 -4.66063 29.4872 TIMING: 41385000 CPU: 26145.1, 0.00962727/step Wall: 26145.1, 0.00962726/step, 23.0386 hours remaining, 3920.648438 MB of memory 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 1875.7831 10474.6541 6861.3450 89.6660 -81611.1834 796.6394 0.0000 0.0000 24588.5129 -36924.5830 312.4740 -61513.0959 -36746.0630 310.9859 428.8306 443.7044 349871.1766 18.4591 17.9356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41385000 PRESSURE: 41385500 -137.604 609.294 197.451 609.294 153.59 165.79 197.451 165.79 690.239 GPRESSURE: 41385500 -26.5461 535.341 132.102 454.035 181.189 122.786 129.693 77.0195 628.43 PRESSAVG: 41385500 71.8026 -6.35672 57.3496 -6.35672 -65.658 4.60333 57.3496 4.60333 -31.8091 GPRESSAVG: 41385500 72.0815 -8.9751 57.7592 -7.51668 -65.1304 2.22927 59.0152 4.56299 -34.0594 TIMING: 41385500 CPU: 26149.9, 0.00956427/step Wall: 26149.9, 0.00956427/step, 22.8865 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41385500 1914.9021 10308.3554 6878.0413 92.0294 -81694.5354 795.7963 0.0000 0.0000 24349.8207 -37355.5903 309.4407 -61705.4109 -37170.1342 310.7813 235.4082 261.0244 350386.2203 -8.5548 -9.0361 PRESSURE: 41386000 272.282 -74.9392 22.5432 -74.9392 167.873 -22.5933 22.5432 -22.5933 49.3698 GPRESSURE: 41386000 256.087 -99.7336 98.3098 -19.7774 252.366 28.3535 218.574 -102.842 72.1896 PRESSAVG: 41386000 13.0034 -53.0792 11.5064 -53.0792 -3.27884 31.857 11.5064 31.857 -7.53326 GPRESSAVG: 41386000 11.8032 -51.3877 13.1823 -53.8125 -2.74682 33.3205 11.2234 31.4321 -6.75548 TIMING: 41386000 CPU: 26154.7, 0.00961103/step Wall: 26154.7, 0.00961103/step, 22.9971 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41386000 1901.6574 10548.2003 6895.7025 98.7069 -81819.9229 694.8865 0.0000 0.0000 24428.0495 -37252.7198 310.4348 -61680.7693 -37072.4617 309.3714 163.1749 193.5476 349143.7930 0.7304 0.7670 PRESSURE: 41386500 297.937 -175.149 -45.9189 -175.149 -362.295 8.55916 -45.9189 8.55916 -279.648 GPRESSURE: 41386500 313.171 -63.64 -92.4518 -218.745 -422.989 -76.0621 48.2948 6.19974 -239.648 PRESSAVG: 41386500 -28.2058 -19.0392 14.1849 -19.0392 -6.23279 -25.7161 14.1849 -25.7161 -20.5906 GPRESSAVG: 41386500 -27.8373 -20.4422 14.3944 -20.8439 -6.92051 -25.7681 11.2476 -25.2799 -19.9684 TIMING: 41386500 CPU: 26159.6, 0.00972354/step Wall: 26159.6, 0.00972354/step, 23.2649 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41386500 1900.9133 10530.6516 6894.7242 89.7095 -81357.1943 528.0306 0.0000 0.0000 24328.1737 -37084.9915 309.1656 -61413.1652 -36914.7241 309.9274 -114.6686 -116.4887 349426.6507 -18.3430 -18.2420 LDB: ============= START OF LOAD BALANCING ============== 26161.8 LDB: ============== END OF LOAD BALANCING =============== 26161.8 LDB: =============== DONE WITH MIGRATION ================ 26161.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26162.1 LDB: Largest compute 2465 load 0.046578 is 14.1% of average load 0.330785 LDB: Average compute 0.012480 is 3.8% of average load 0.330785 LDB: TIME 26162.1 LOAD: AVG 0.330785 MAX 0.353164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26162.1 LOAD: AVG 0.330785 MAX 0.353164 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26162.1 LOAD: AVG 0.330785 MAX 0.350427 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26162.2 LDB: =============== DONE WITH MIGRATION ================ 26162.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41387000 -93.2961 -76.5502 -168.85 -76.5502 -821.913 -132.306 -168.85 -132.306 -570.503 GPRESSURE: 41387000 -214.991 -9.64405 -35.6082 -23.5239 -633.438 -64.4187 -125.678 -211.983 -630.713 PRESSAVG: 41387000 -24.7818 10.8016 -16.7165 10.8016 -1.24777 -93.5239 -16.7165 -93.5239 24.1149 GPRESSAVG: 41387000 -22.834 12.496 -15.6442 11.195 -0.837176 -93.2709 -17.8038 -94.6468 24.7239 TIMING: 41387000 CPU: 26164.4, 0.00973574/step Wall: 26164.4, 0.00973573/step, 23.2927 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41387000 1978.9013 10514.1268 6924.7183 79.7166 -81537.9087 537.5399 0.0000 0.0000 24254.8487 -37248.0571 308.2338 -61502.9059 -37076.1948 310.3789 -495.2374 -493.0475 351459.4025 -0.6382 0.3509 PRESSURE: 41387500 -345.853 -185.35 113.528 -185.35 46.9046 -453.927 113.528 -453.927 -71.7444 GPRESSURE: 41387500 -312.209 -271.93 100.09 -83.6029 -5.66567 -473.407 236.767 -468.313 12.0837 PRESSAVG: 41387500 -2.18971 -5.29195 -10.0128 -5.29195 -0.676644 -38.4539 -10.0128 -38.4539 6.44402 GPRESSAVG: 41387500 -1.04134 -4.29657 -9.56461 -4.74464 -0.709981 -37.8033 -10.221 -37.2104 6.64946 TIMING: 41387500 CPU: 26169.2, 0.00956898/step Wall: 26169.2, 0.00956898/step, 22.8925 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41387500 1867.9970 10327.1081 6803.4407 96.4003 -81783.8692 787.2193 0.0000 0.0000 24577.2772 -37324.4265 312.3312 -61901.7037 -37143.2541 309.9007 -123.5644 -101.9303 350114.4690 1.1926 1.6327 PRESSURE: 41388000 -243.405 180.285 75.9192 180.285 -265.847 -76.9909 75.9192 -76.9909 29.0773 GPRESSURE: 41388000 -249.921 90.2435 145.461 56.4387 -159.76 -152.636 67.5609 -88.9496 -15.9254 PRESSAVG: 41388000 97.9948 16.7977 27.9542 16.7977 -68.3356 -28.6641 27.9542 -28.6641 21.7389 GPRESSAVG: 41388000 96.2015 13.9032 26.3901 17.7048 -68.7189 -30.1694 26.5979 -27.9842 19.4479 TIMING: 41388000 CPU: 26174, 0.00962825/step Wall: 26174, 0.00962825/step, 23.0329 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41388000 1903.5028 10390.9188 6805.5377 101.0968 -81643.1525 619.0541 0.0000 0.0000 24486.1937 -37336.8487 311.1737 -61823.0424 -37155.3084 308.4595 -160.0583 -141.8689 349847.2366 17.1327 15.6435 LDB: ============= START OF LOAD BALANCING ============== 26177.2 LDB: ============== END OF LOAD BALANCING =============== 26177.2 LDB: =============== DONE WITH MIGRATION ================ 26177.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26177.6 LDB: Largest compute 78 load 0.045087 is 13.7% of average load 0.328646 LDB: Average compute 0.012439 is 3.8% of average load 0.328646 LDB: TIME 26177.6 LOAD: AVG 0.328646 MAX 0.353654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26177.6 LOAD: AVG 0.328646 MAX 0.353654 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26177.6 LOAD: AVG 0.328646 MAX 0.347756 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26177.6 LDB: =============== DONE WITH MIGRATION ================ 26177.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41388500 -405 -14.956 56.1925 -14.956 -343.31 -150.957 56.1925 -150.957 249.183 GPRESSURE: 41388500 -324.388 -2.18598 85.2715 41.5095 -231.916 -103.001 189.626 173.287 128.489 PRESSAVG: 41388500 65.3324 23.6135 35.4622 23.6135 -29.6029 0.937485 35.4622 0.937485 -45.7885 GPRESSAVG: 41388500 65.1254 24.7972 35.7096 22.2488 -29.8402 0.451211 35.5207 4.06277 -44.869 TIMING: 41388500 CPU: 26178.9, 0.00966794/step Wall: 26178.9, 0.00966794/step, 23.1265 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41388500 1846.0056 10375.5781 6851.4728 84.3420 -81916.6946 795.7893 0.0000 0.0000 24415.6271 -37547.8797 310.2770 -61963.5068 -37374.6506 308.1248 -166.3758 -142.6049 350021.3399 -3.3530 -3.1946 PRESSURE: 41389000 575.324 22.5037 254.877 22.5037 483.278 169.223 254.877 169.223 -280.125 GPRESSURE: 41389000 572.951 154.589 245.123 -43.0323 450.393 150.17 207.63 130.883 -220.036 PRESSAVG: 41389000 -25.1622 47.1804 5.04558 47.1804 6.86801 -4.19403 5.04558 -4.19403 -25.3641 GPRESSAVG: 41389000 -24.366 46.9601 3.35167 49.4986 6.3318 -3.11007 4.29024 -4.38923 -24.7216 TIMING: 41389000 CPU: 26183.7, 0.00957451/step Wall: 26183.7, 0.00957451/step, 22.9017 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41389000 1860.6050 10383.4518 6860.2010 83.0154 -81800.3102 834.3927 0.0000 0.0000 24213.1578 -37565.4866 307.7040 -61778.6443 -37394.7696 307.8732 259.4925 267.7693 350470.7132 -14.5528 -14.2519 PRESSURE: 41389500 71.3597 66.0619 -377.068 66.0619 281.973 7.7306 -377.068 7.7306 -286.24 GPRESSURE: 41389500 100.098 56.3672 -342.918 111.655 321.164 -103.416 -378.947 17.717 -306.252 PRESSAVG: 41389500 -21.656 29.4334 25.3373 29.4334 65.2492 -14.1685 25.3373 -14.1685 4.17259 GPRESSAVG: 41389500 -21.5709 27.9454 26.5645 30.2311 65.9766 -14.1126 24.4029 -13.0521 3.96102 TIMING: 41389500 CPU: 26188.4, 0.00958863/step Wall: 26188.4, 0.00958863/step, 22.9341 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41389500 1827.3518 10466.0868 6805.4618 84.9455 -81230.5883 541.3994 0.0000 0.0000 24277.8682 -37227.4748 308.5263 -61505.3430 -37056.6026 309.2715 22.3642 38.3365 350312.3977 15.9219 16.1223 LDB: ============= START OF LOAD BALANCING ============== 26192.6 LDB: ============== END OF LOAD BALANCING =============== 26192.6 LDB: =============== DONE WITH MIGRATION ================ 26192.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26193 LDB: Largest compute 2464 load 0.044373 is 13.4% of average load 0.331138 LDB: Average compute 0.012480 is 3.8% of average load 0.331138 LDB: TIME 26193 LOAD: AVG 0.331138 MAX 0.362131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26193 LOAD: AVG 0.331138 MAX 0.362131 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26193 LOAD: AVG 0.331138 MAX 0.350505 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26193 LDB: =============== DONE WITH MIGRATION ================ 26193 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 416.446 273.455 -32.1425 273.455 124.263 -26.1548 -32.1425 -26.1548 -186.251 GPRESSURE: 41390000 377.769 344.635 -143.047 330.98 212.539 -19.1867 11.9625 -78.5647 -144.222 PRESSAVG: 41390000 27.3755 58.9659 -22.6287 58.9659 34.4279 -18.6069 -22.6287 -18.6069 27.2178 GPRESSAVG: 41390000 28.9136 62.0292 -23.7428 57.3094 34.5639 -20.4376 -21.6484 -16.9574 25.6712 TIMING: 41390000 CPU: 26193.3, 0.00974031/step Wall: 26193.3, 0.00974031/step, 23.2956 hours remaining, 3920.648438 MB of memory 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 1948.8968 10482.1119 6800.2685 90.4715 -81154.4904 448.0365 0.0000 0.0000 24359.6347 -37025.0706 309.5654 -61384.7053 -36846.5602 309.8223 118.1528 148.6953 349517.5705 29.6737 29.7162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41390000 PRESSURE: 41390500 -540.153 -479.122 63.7404 -479.122 541.81 -80.9593 63.7404 -80.9593 315.201 GPRESSURE: 41390500 -563.638 -338.081 87.6584 -400.506 602.693 43.7778 -114.535 77.5836 302.212 PRESSAVG: 41390500 -42.2356 37.1344 30.8585 37.1344 10.7431 27.7528 30.8585 27.7528 24.5064 GPRESSAVG: 41390500 -40.2585 36.556 29.9917 36.9056 10.9939 28.9745 31.3203 27.9665 24.8604 TIMING: 41390500 CPU: 26198.1, 0.0096313/step Wall: 26198.1, 0.0096313/step, 23.0335 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41390500 1955.5151 10552.7349 6820.5374 85.6814 -81518.3260 618.2711 0.0000 0.0000 24351.1109 -37134.4751 309.4571 -61485.5860 -36966.8981 310.3898 105.6191 113.7554 349552.6051 -2.3287 -1.4680 PRESSURE: 41391000 -203.466 -47.6184 37.8004 -47.6184 82.8304 -177.565 37.8004 -177.565 255.794 GPRESSURE: 41391000 -132.968 7.70755 94.2819 -39.6216 147.084 -278.507 -111.404 -287.179 122.86 PRESSAVG: 41391000 -29.8832 -11.7137 -42.6093 -11.7137 41.1174 24.2473 -42.6093 24.2473 2.06037 GPRESSAVG: 41391000 -30.7476 -11.2424 -40.603 -11.8531 41.1268 22.3438 -44.6709 24.8698 1.43653 TIMING: 41391000 CPU: 26203, 0.00970277/step Wall: 26203, 0.00970277/step, 23.2031 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41391000 1867.7978 10328.1105 6859.2566 75.5214 -81367.0699 694.8775 0.0000 0.0000 24386.7002 -37154.8059 309.9094 -61541.5061 -36983.5347 310.0553 45.0529 45.6589 350426.1102 4.4315 3.9386 LDB: ============= START OF LOAD BALANCING ============== 26208.1 LDB: ============== END OF LOAD BALANCING =============== 26208.1 LDB: =============== DONE WITH MIGRATION ================ 26208.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26208.5 LDB: Largest compute 2464 load 0.044868 is 13.6% of average load 0.330426 LDB: Average compute 0.012450 is 3.8% of average load 0.330426 LDB: TIME 26208.5 LOAD: AVG 0.330426 MAX 0.356129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26208.5 LOAD: AVG 0.330426 MAX 0.356129 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26208.5 LOAD: AVG 0.330426 MAX 0.349958 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26208.5 LDB: =============== DONE WITH MIGRATION ================ 26208.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41391500 642.917 107.781 -198.576 107.781 143.23 -217.68 -198.576 -217.68 230.878 GPRESSURE: 41391500 709.239 207.958 -291.009 223.287 168.602 -220.109 -151.722 -93.5097 273.544 PRESSAVG: 41391500 26.4465 -1.74519 10.239 -1.74519 2.30554 -13.1998 10.239 -13.1998 2.42335 GPRESSAVG: 41391500 26.6719 -1.89547 8.78125 -1.87535 1.70902 -12.7858 12.2572 -13.4561 0.435077 TIMING: 41391500 CPU: 26207.8, 0.00968964/step Wall: 26207.8, 0.00968963/step, 23.1703 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41391500 1869.7696 10459.2248 6828.0499 109.3453 -81220.2951 651.5254 0.0000 0.0000 24328.8842 -36973.4958 309.1746 -61302.3800 -36805.2326 310.0193 339.0085 383.7949 350623.8323 10.3918 9.6053 PRESSURE: 41392000 147.694 -223.955 47.0093 -223.955 23.4173 50.4878 47.0093 50.4878 -355.764 GPRESSURE: 41392000 285.96 -322.26 72.1317 -380.589 -8.36006 -159.267 -86.4014 96.0614 -346.064 PRESSAVG: 41392000 45.6098 -7.90849 11.6496 -7.90849 -71.0609 -17.328 11.6496 -17.328 -5.44742 GPRESSAVG: 41392000 44.5241 -9.19453 11.7759 -10.4428 -70.6939 -17.8895 10.037 -16.5332 -5.11645 TIMING: 41392000 CPU: 26212.6, 0.00955579/step Wall: 26212.6, 0.00955579/step, 22.849 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41392000 1877.4794 10512.4246 6800.8940 71.5708 -81152.1817 487.1353 0.0000 0.0000 24153.8316 -37248.8459 306.9500 -61402.6776 -37081.4612 309.0284 -61.5508 -22.8213 350278.8407 -10.2995 -10.4288 PRESSURE: 41392500 510.181 -253.202 240.977 -253.202 -20.1637 232.348 240.977 232.348 333.277 GPRESSURE: 41392500 402.507 -100.891 356.456 -318.884 61.9235 193.736 238.819 161.311 338.417 PRESSAVG: 41392500 23.2783 -12.6703 74.3109 -12.6703 -17.1842 21.9598 74.3109 21.9598 29.5737 GPRESSAVG: 41392500 22.3072 -10.2984 75.2926 -10.6436 -17.3753 24.1611 73.8669 23.675 29.3911 TIMING: 41392500 CPU: 26217.4, 0.00960403/step Wall: 26217.4, 0.00960403/step, 22.963 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41392500 1922.7655 10395.4965 6856.0456 85.8944 -81168.4860 515.0801 0.0000 0.0000 24302.9889 -37090.2149 308.8455 -61393.2039 -36914.6648 308.8707 274.4314 267.6157 350711.6615 11.8893 11.4410 LDB: ============= START OF LOAD BALANCING ============== 26223.5 LDB: ============== END OF LOAD BALANCING =============== 26223.5 LDB: =============== DONE WITH MIGRATION ================ 26223.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26223.8 LDB: Largest compute 2465 load 0.045482 is 13.9% of average load 0.328168 LDB: Average compute 0.012449 is 3.8% of average load 0.328168 LDB: TIME 26223.8 LOAD: AVG 0.328168 MAX 0.360345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26223.8 LOAD: AVG 0.328168 MAX 0.360345 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26223.8 LOAD: AVG 0.328168 MAX 0.347564 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26223.8 LDB: =============== DONE WITH MIGRATION ================ 26223.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41393000 34.9647 -229.25 85.4869 -229.25 -472.067 112.612 85.4869 112.612 109.903 GPRESSURE: 41393000 -26.4778 -270.7 182.509 -232.014 -481.983 55.6784 25.0844 107.825 177.512 PRESSAVG: 41393000 20.5466 -21.9749 72.0421 -21.9749 32.0293 14.6665 72.0421 14.6665 40.4084 GPRESSAVG: 41393000 19.9345 -20.8937 69.8216 -23.1219 32.0954 14.1275 71.8846 15.2567 40.7518 TIMING: 41393000 CPU: 26222.2, 0.00965608/step Wall: 26222.2, 0.00965609/step, 23.0861 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41393000 1857.5887 10567.7878 6845.8699 88.4405 -81016.9081 312.9864 0.0000 0.0000 24286.3379 -37057.8969 308.6339 -61344.2348 -36883.4101 310.8690 -109.0665 -110.3162 350031.7715 30.9948 30.9272 PRESSURE: 41393500 359.926 237.564 168.291 237.564 -34.8057 -124.004 168.291 -124.004 -165.787 GPRESSURE: 41393500 309.704 280.582 298.846 121.846 6.38416 -167.795 170.904 -46.2839 -125.7 PRESSAVG: 41393500 -11.089 16.886 57.9617 16.886 62.5709 -21.747 57.9617 -21.747 31.051 GPRESSAVG: 41393500 -14.8373 16.9874 56.8732 17.343 60.6951 -22.0692 59.6015 -19.904 32.1391 TIMING: 41393500 CPU: 26227.1, 0.0096654/step Wall: 26227.1, 0.0096654/step, 23.107 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41393500 1910.0601 10486.2960 6859.2551 90.6893 -81428.9294 612.2215 0.0000 0.0000 24372.8880 -37097.5194 309.7338 -61470.4074 -36915.2990 310.6415 53.1109 63.4628 349521.2917 27.5110 25.9990 PRESSURE: 41394000 85.4121 142.334 56.735 142.334 353.992 244.446 56.735 244.446 -305.617 GPRESSURE: 41394000 161.395 164.728 7.72759 209.519 251.262 57.2028 -154.803 214.889 -236.044 PRESSAVG: 41394000 -17.2154 66.0033 -10.0423 66.0033 13.9866 0.375821 -10.0423 0.375821 -24.5966 GPRESSAVG: 41394000 -16.8127 64.3259 -12.0598 65.7269 13.5264 2.56404 -10.8235 -1.38352 -24.9801 TIMING: 41394000 CPU: 26231.9, 0.00968718/step Wall: 26231.9, 0.00968718/step, 23.1577 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41394000 1910.5060 10389.0402 6887.8684 94.8093 -81401.8355 514.9436 0.0000 0.0000 24456.5670 -37148.1011 310.7972 -61604.6681 -36967.5065 310.7543 44.5957 58.8709 350333.2929 -9.2752 -9.4221 PRESSURE: 41394500 -45.6661 -191.149 -24.8699 -191.149 -86.0564 -1.68954 -24.8699 -1.68954 -12.041 GPRESSURE: 41394500 -99.0551 -41.9169 -304.057 -23.0095 -9.71623 -112.582 44.1109 -37.1751 60.4546 PRESSAVG: 41394500 29.5701 23.0765 10.3095 23.0765 -50.2024 -18.2073 10.3095 -18.2073 10.6959 GPRESSAVG: 41394500 30.5099 25.7643 12.118 22.3503 -50.1849 -17.9406 10.5811 -18.8967 10.4584 TIMING: 41394500 CPU: 26236.7, 0.00965253/step Wall: 26236.7, 0.00965253/step, 23.0736 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41394500 1882.0427 10359.7176 6858.8838 103.3227 -81301.2847 559.0673 0.0000 0.0000 24483.6597 -37054.5910 311.1415 -61538.2506 -36871.4678 310.1558 -47.9212 -16.1056 351853.8213 -3.3121 -3.0722 LDB: ============= START OF LOAD BALANCING ============== 26238.9 LDB: ============== END OF LOAD BALANCING =============== 26238.9 LDB: =============== DONE WITH MIGRATION ================ 26238.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26239.3 LDB: Largest compute 78 load 0.042894 is 13.1% of average load 0.328642 LDB: Average compute 0.012424 is 3.8% of average load 0.328642 LDB: TIME 26239.3 LOAD: AVG 0.328642 MAX 0.352016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26239.3 LOAD: AVG 0.328642 MAX 0.352016 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26239.3 LOAD: AVG 0.328642 MAX 0.347343 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26239.3 LDB: =============== DONE WITH MIGRATION ================ 26239.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41395000 WRITING COORDINATES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41395000 68.4992 61.0541 570.257 61.0541 94.9063 -60.4387 570.257 -60.4387 383.004 GPRESSURE: 41395000 -28.0946 131.076 696.755 -197.132 155.167 -91.0312 432.469 -14.5942 499.501 PRESSAVG: 41395000 40.4692 24.7492 37.7891 24.7492 13.0587 13.0457 37.7891 13.0457 -19.5372 GPRESSAVG: 41395000 38.8587 24.1513 38.8712 25.7673 15.7859 12.6498 38.9989 12.5508 -18.6157 TIMING: 41395000 CPU: 26241.6, 0.00966672/step Wall: 26241.6, 0.00966672/step, 23.1062 hours remaining, 3920.648438 MB of memory 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 1889.5050 10347.4313 6873.1444 100.5227 -81441.5841 775.6295 0.0000 0.0000 24307.0830 -37148.2683 308.8976 -61455.3513 -36967.3049 310.2676 182.1365 208.8577 350154.9031 11.3302 12.0097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41395000 PRESSURE: 41395500 -620.77 105.668 39.5594 105.668 114.862 172.995 39.5594 172.995 86.2563 GPRESSURE: 41395500 -557.942 92.7812 229.655 108.202 146.073 232.829 43.658 95.174 73.196 PRESSAVG: 41395500 -0.13382 26.3476 1.6227 26.3476 -19.0221 27.5512 1.6227 27.5512 -16.6107 GPRESSAVG: 41395500 2.06282 26.8127 0.862791 24.6259 -18.819 26.5221 -1.45247 27.4281 -17.6212 TIMING: 41395500 CPU: 26246.4, 0.00963959/step Wall: 26246.4, 0.00963959/step, 23.04 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41395500 1940.4387 10517.3415 6895.0620 89.3962 -81584.8794 687.4126 0.0000 0.0000 24194.7144 -37260.5141 307.4696 -61455.2285 -37084.6600 309.5958 -139.8838 -112.8910 350003.8611 -11.9222 -11.4591 PRESSURE: 41396000 627.125 -203.07 332.306 -203.07 700.081 253.854 332.306 253.854 -657.935 GPRESSURE: 41396000 664.912 -288.758 279.057 -187.237 558.035 368.6 327.699 169.068 -470.662 PRESSAVG: 41396000 -48.8667 80.6351 23.6721 80.6351 32.169 -10.5546 23.6721 -10.5546 -16.0816 GPRESSAVG: 41396000 -48.3582 80.7482 23.7781 81.245 31.8156 -10.1327 23.9096 -9.44259 -14.5493 TIMING: 41396000 CPU: 26251.2, 0.00969272/step Wall: 26251.2, 0.00969272/step, 23.1656 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41396000 1949.0074 10328.2056 6890.8850 83.9855 -81694.5868 755.6678 0.0000 0.0000 24348.4544 -37338.3812 309.4233 -61686.8356 -37169.0447 309.4798 223.0903 250.7615 349782.7936 -10.9264 -10.3640 LDB: ============= START OF LOAD BALANCING ============== 26254.4 LDB: ============== END OF LOAD BALANCING =============== 26254.4 LDB: =============== DONE WITH MIGRATION ================ 26254.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26254.8 LDB: Largest compute 2558 load 0.043161 is 13.0% of average load 0.330856 LDB: Average compute 0.012424 is 3.8% of average load 0.330856 LDB: TIME 26254.8 LOAD: AVG 0.330856 MAX 0.353807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26254.8 LOAD: AVG 0.330856 MAX 0.353807 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26254.8 LOAD: AVG 0.330856 MAX 0.350379 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26254.8 LDB: =============== DONE WITH MIGRATION ================ 26254.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41396500 241.486 322.935 -29.475 322.935 157.916 -188.746 -29.475 -188.746 -387.405 GPRESSURE: 41396500 252.889 414.462 -172.917 215.297 271.886 -186.914 74.1413 -35.7213 -388.032 PRESSAVG: 41396500 -45.5748 71.6549 84.1044 71.6549 25.6644 1.2384 84.1044 1.2384 -12.8802 GPRESSAVG: 41396500 -46.0494 70.6797 83.8652 72.0645 26.3033 2.58093 84.4988 0.589643 -13.2003 TIMING: 41396500 CPU: 26256.1, 0.00972995/step Wall: 26256.1, 0.00972995/step, 23.2532 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41396500 1933.5944 10358.9794 6905.6506 102.4245 -81550.2874 676.2756 0.0000 0.0000 24386.7514 -37186.6114 309.9100 -61573.3628 -37002.1889 309.6975 3.9990 45.5808 350433.7291 -10.9302 -10.9821 PRESSURE: 41397000 -136.515 134.556 262.227 134.556 13.7211 -293.698 262.227 -293.698 -253.691 GPRESSURE: 41397000 -207.357 53.8218 330.306 81.584 129.586 -190.901 287.558 -229.311 -176.794 PRESSAVG: 41397000 -54.031 0.0984758 63.0658 0.0984758 61.9544 -38.2744 63.0658 -38.2744 11.6273 GPRESSAVG: 41397000 -54.4397 -0.531605 62.4388 -1.04557 60.7712 -38.0417 61.8113 -39.5999 11.9216 TIMING: 41397000 CPU: 26260.9, 0.00960442/step Wall: 26260.9, 0.00960442/step, 22.9519 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41397000 1885.2599 10510.0323 6886.1032 87.0725 -81472.3756 719.3629 0.0000 0.0000 24347.6670 -37036.8778 309.4133 -61384.5448 -36867.6426 309.2775 -125.4949 -84.8551 350539.0881 6.5169 6.0844 PRESSURE: 41397500 -211.62 -214.012 196.862 -214.012 -296.749 -393.867 196.862 -393.867 -109.821 GPRESSURE: 41397500 -149.549 -195.714 170.892 -313.321 -180.419 -343.725 102.891 -196.159 -143.222 PRESSAVG: 41397500 -22.9934 53.9636 -1.94689 53.9636 1.51461 -103.97 -1.94689 -103.97 14.6811 GPRESSAVG: 41397500 -21.9555 53.415 -3.58438 54.2642 1.71654 -106.2 -0.624726 -102.34 14.2818 TIMING: 41397500 CPU: 26265.7, 0.00960062/step Wall: 26265.7, 0.00960062/step, 22.9415 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41397500 1874.9962 10271.9024 6883.8706 78.4179 -81191.5763 388.9850 0.0000 0.0000 24451.2425 -37242.1617 310.7296 -61693.4043 -37068.8782 309.1586 -206.0634 -157.7301 350208.2903 -2.2659 -1.9857 LDB: ============= START OF LOAD BALANCING ============== 26269.8 LDB: ============== END OF LOAD BALANCING =============== 26269.8 LDB: =============== DONE WITH MIGRATION ================ 26269.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26270.2 LDB: Largest compute 2464 load 0.044891 is 13.6% of average load 0.329603 LDB: Average compute 0.012460 is 3.8% of average load 0.329603 LDB: TIME 26270.2 LOAD: AVG 0.329603 MAX 0.356365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26270.2 LOAD: AVG 0.329603 MAX 0.356365 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26270.2 LOAD: AVG 0.329603 MAX 0.349199 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26270.2 LDB: =============== DONE WITH MIGRATION ================ 26270.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41398000 781.432 -229.1 -180.672 -229.1 140.411 -54.1524 -180.672 -54.1524 274.531 GPRESSURE: 41398000 696.34 -28.7663 -112.682 4.47287 199.186 -39.956 -220.714 7.40764 350.85 PRESSAVG: 41398000 21.9253 -16.7916 8.04001 -16.7916 -41.3264 11.388 8.04001 11.388 5.16988 GPRESSAVG: 41398000 21.6564 -15.5182 9.2555 -14.3968 -38.9249 13.8917 6.98681 9.59652 5.72382 TIMING: 41398000 CPU: 26270.5, 0.00959271/step Wall: 26270.5, 0.00959271/step, 22.9212 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41398000 1907.2953 10510.3229 6836.9145 103.3149 -81662.6400 769.4236 0.0000 0.0000 24416.5784 -37118.7905 310.2891 -61535.3689 -36952.3238 310.0044 398.7914 415.4587 348661.9208 -4.7437 -3.8482 PRESSURE: 41398500 -231.304 20.8335 -385.542 20.8335 -165.661 -153.581 -385.542 -153.581 211.657 GPRESSURE: 41398500 -206.194 122.9 -331.586 82.1919 -124.236 -153.164 -334.404 -115.427 213.217 PRESSAVG: 41398500 -0.724442 13.4293 61.997 13.4293 22.7534 -53.6651 61.997 -53.6651 -7.50853 GPRESSAVG: 41398500 -0.789832 14.9564 61.6295 10.9804 21.8862 -55.3179 61.0922 -52.5671 -6.7231 TIMING: 41398500 CPU: 26275.3, 0.00957589/step Wall: 26275.3, 0.00957589/step, 22.8797 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41398500 1928.6340 10452.7092 6887.0866 90.8242 -81542.3988 742.1200 0.0000 0.0000 24613.3363 -36827.6885 312.7895 -61441.0248 -36644.7612 310.5498 -61.7694 -39.0712 350980.1668 4.8401 4.7911 PRESSURE: 41399000 -143.933 302.744 35.778 302.744 -87.5862 -55.3323 35.778 -55.3323 162.313 GPRESSURE: 41399000 -165.905 193.698 111.43 136.003 -76.8164 -131.745 19.8624 -34.9808 266.74 PRESSAVG: 41399000 -49.4426 -41.0089 26.9062 -41.0089 -3.23339 -10.0637 26.9062 -10.0637 -7.6377 GPRESSAVG: 41399000 -48.8981 -40.8542 25.3167 -40.1376 -3.98768 -9.76155 27.9457 -11.3514 -5.80694 TIMING: 41399000 CPU: 26280.1, 0.00955976/step Wall: 26280.1, 0.00955976/step, 22.8399 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41399000 1921.6951 10386.8161 6885.5103 99.8092 -81507.0202 654.4606 0.0000 0.0000 24469.8575 -37088.8713 310.9661 -61558.7288 -36914.2320 310.8566 -23.0688 8.0062 350686.3833 -20.1046 -19.5642 LDB: ============= START OF LOAD BALANCING ============== 26285.1 LDB: ============== END OF LOAD BALANCING =============== 26285.1 LDB: =============== DONE WITH MIGRATION ================ 26285.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26285.5 LDB: Largest compute 78 load 0.047006 is 14.2% of average load 0.331285 LDB: Average compute 0.012453 is 3.8% of average load 0.331285 LDB: TIME 26285.5 LOAD: AVG 0.331285 MAX 0.35383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26285.5 LOAD: AVG 0.331285 MAX 0.35383 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26285.5 LOAD: AVG 0.331285 MAX 0.349722 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26285.5 LDB: =============== DONE WITH MIGRATION ================ 26285.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41399500 -9.17631 249.784 -419.902 249.784 -721.689 -307.053 -419.902 -307.053 -78.3269 GPRESSURE: 41399500 -76.4809 190.63 -340.997 174.441 -507.522 -375.817 -355.551 -393.588 -184.255 PRESSAVG: 41399500 -1.85655 19.768 -7.47137 19.768 51.4238 15.6664 -7.47137 15.6664 31.9753 GPRESSAVG: 41399500 -0.917653 18.1994 -7.44972 20.4262 51.7129 17.0217 -5.54292 13.4698 28.6947 TIMING: 41399500 CPU: 26284.9, 0.00959435/step Wall: 26284.9, 0.00959435/step, 22.9212 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41399500 1889.0628 10491.6205 6909.9326 80.7077 -81213.6761 491.3697 0.0000 0.0000 24417.7645 -36933.2184 310.3041 -61350.9829 -36747.0219 310.1143 -269.7307 -256.0860 350511.3110 27.1808 26.4966 PRESSURE: 41400000 329.929 38.7817 81.4205 38.7817 276.228 234.852 81.4205 234.852 -568.909 GPRESSURE: 41400000 244.88 -74.165 -52.0078 65.8785 315.18 177.63 -58.5673 96.3313 -402.142 PRESSAVG: 41400000 -22.6752 -12.8812 15.7894 -12.8812 7.46231 -18.9695 15.7894 -18.9695 10.4243 GPRESSAVG: 41400000 -22.4176 -12.2986 15.2615 -13.476 6.98839 -19.2093 15.0182 -17.1419 11.2626 TIMING: 41400000 CPU: 26289.7, 0.00957878/step Wall: 26289.7, 0.00957878/step, 22.8827 hours remaining, 3920.648438 MB of memory 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 1884.7261 10390.2346 6905.7057 99.0853 -81294.7473 590.5085 0.0000 0.0000 24337.4842 -37087.0029 309.2839 -61424.4871 -36903.5269 310.3321 12.4158 52.6394 349795.4582 -1.5962 -1.3889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41400000 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: 41400500 23.2589 -4.03646 133.405 -4.03646 -225.852 96.8588 133.405 96.8588 -503.09 GPRESSURE: 41400500 -1.38927 0.0792064 101.173 -20.713 -178.022 16.3209 183.01 155.71 -466.81 PRESSAVG: 41400500 19.005 4.3155 12.4895 4.3155 1.00449 -29.3299 12.4895 -29.3299 -22.2829 GPRESSAVG: 41400500 18.0215 5.80862 13.5838 3.35167 0.306231 -28.4879 13.2183 -27.9443 -21.7403 TIMING: 41400500 CPU: 26294.5, 0.00965831/step Wall: 26294.5, 0.00965831/step, 23.0713 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41400500 1916.5568 10450.2058 6919.1014 85.5878 -81303.9045 692.2913 0.0000 0.0000 24287.0936 -36953.0678 308.6435 -61240.1614 -36773.1156 310.3846 -235.2278 -215.4069 351686.1739 -0.7578 -1.1375 LDB: ============= START OF LOAD BALANCING ============== 26300.5 LDB: ============== END OF LOAD BALANCING =============== 26300.5 LDB: =============== DONE WITH MIGRATION ================ 26300.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26300.9 LDB: Largest compute 2705 load 0.042864 is 13.0% of average load 0.330460 LDB: Average compute 0.012438 is 3.8% of average load 0.330460 LDB: TIME 26300.9 LOAD: AVG 0.33046 MAX 0.356261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26300.9 LOAD: AVG 0.33046 MAX 0.356261 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26300.9 LOAD: AVG 0.33046 MAX 0.34969 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26300.9 LDB: =============== DONE WITH MIGRATION ================ 26300.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41401000 -415.334 -189.983 -376.533 -189.983 318.396 13.519 -376.533 13.519 -202.698 GPRESSURE: 41401000 -321.336 -158.463 -360.65 -35.817 260.57 75.9694 -504.936 -148.793 -126.92 PRESSAVG: 41401000 21.7976 -2.36463 23.0735 -2.36463 31.699 11.9096 23.0735 11.9096 0.00946324 GPRESSAVG: 41401000 21.6591 -1.05956 22.4287 -0.78289 32.6548 12.673 21.7757 11.6063 -0.0968381 TIMING: 41401000 CPU: 26299.3, 0.00965344/step Wall: 26299.3, 0.00965344/step, 23.0583 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41401000 1922.2089 10560.1809 6896.6238 84.2366 -81445.7769 706.5483 0.0000 0.0000 24617.1733 -36658.8051 312.8382 -61275.9784 -36474.2912 311.7019 -99.8786 -62.5621 350503.7695 17.8354 18.0723 PRESSURE: 41401500 -16.076 -197.855 -86.3465 -197.855 -166.771 -196.369 -86.3465 -196.369 -510.761 GPRESSURE: 41401500 -143.443 -54.9336 -132.851 -60.6255 -159.395 -184.783 121.168 -179.235 -348.009 PRESSAVG: 41401500 26.0513 -69.0211 71.0318 -69.0211 37.7721 43.4811 71.0318 43.4811 -11.496 GPRESSAVG: 41401500 24.4217 -69.4181 70.872 -68.8343 38.3999 42.1585 71.1531 42.7598 -10.0936 TIMING: 41401500 CPU: 26304.1, 0.00962876/step Wall: 26304.1, 0.00962876/step, 22.998 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41401500 1936.0688 10410.8235 6893.4539 88.4689 -81395.5060 610.5734 0.0000 0.0000 24656.1205 -36799.9971 313.3332 -61456.1176 -36620.2236 312.0852 -231.2026 -216.9491 350554.3196 17.4425 17.5760 PRESSURE: 41402000 638.153 -269.617 -144.954 -269.617 118.298 33.365 -144.954 33.365 744.848 GPRESSURE: 41402000 607.177 -203.649 -182.683 -296.218 218.587 43.6963 -324.148 -72.4753 752.558 PRESSAVG: 41402000 6.02542 -20.6819 10.0145 -20.6819 -49.2447 23.3053 10.0145 23.3053 1.20111 GPRESSAVG: 41402000 6.93802 -19.5551 10.0468 -20.2576 -47.4902 23.8292 10.3527 21.1606 1.63366 TIMING: 41402000 CPU: 26308.9, 0.00960247/step Wall: 26308.9, 0.00960247/step, 22.9339 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41402000 1805.5858 10390.8882 6851.1451 103.8346 -81532.4984 791.7476 0.0000 0.0000 24416.3252 -37172.9718 310.2858 -61589.2970 -36995.8519 310.2767 500.4330 526.1072 350527.2049 -14.0061 -12.9728 PRESSURE: 41402500 -309.253 -109.898 5.60953 -109.898 -178.621 135.219 5.60953 135.219 626.173 GPRESSURE: 41402500 -231.47 -226.165 6.41025 -126.053 -152.476 157.664 -59.2846 268.68 627.321 PRESSAVG: 41402500 22.8725 34.6062 3.8637 34.6062 15.3806 23.9482 3.8637 23.9482 0.254502 GPRESSAVG: 41402500 24.3485 35.1901 5.79536 32.7485 12.5887 24.951 2.51213 23.7604 0.720564 TIMING: 41402500 CPU: 26313.8, 0.00968679/step Wall: 26313.8, 0.00968679/step, 23.1339 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41402500 1920.2450 10493.6981 6808.8191 89.0672 -81214.5207 577.0669 0.0000 0.0000 24529.2334 -36796.3909 311.7207 -61325.6244 -36623.3614 310.7014 46.0999 81.1251 350269.4247 12.8359 12.5526 LDB: ============= START OF LOAD BALANCING ============== 26316 LDB: ============== END OF LOAD BALANCING =============== 26316 LDB: =============== DONE WITH MIGRATION ================ 26316 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26316.4 LDB: Largest compute 78 load 0.045763 is 13.9% of average load 0.330053 LDB: Average compute 0.012420 is 3.8% of average load 0.330053 LDB: TIME 26316.4 LOAD: AVG 0.330053 MAX 0.360162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26316.4 LOAD: AVG 0.330053 MAX 0.360162 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26316.4 LOAD: AVG 0.330053 MAX 0.349509 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26316.4 LDB: =============== DONE WITH MIGRATION ================ 26316.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41403000 316.524 -64.8383 233.86 -64.8383 363.867 -545.212 233.86 -545.212 259.888 GPRESSURE: 41403000 402.499 46.2611 159.977 -253.549 321.265 -526.035 130.131 -338.535 305.194 PRESSAVG: 41403000 3.57819 -68.6556 28.9286 -68.6556 -2.3305 10.6513 28.9286 10.6513 -12.8159 GPRESSAVG: 41403000 1.69 -67.906 28.0301 -68.6983 -0.536467 9.31089 29.2912 9.52095 -11.9116 TIMING: 41403000 CPU: 26318.5, 0.00955184/step Wall: 26318.5, 0.00955185/step, 22.8103 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41403000 1857.3770 10458.8951 6836.5300 95.6744 -81598.0035 860.4268 0.0000 0.0000 24473.2619 -37015.8383 311.0094 -61489.1002 -36836.8629 310.1150 313.4263 342.9862 350310.5468 -3.8561 -3.5860 PRESSURE: 41403500 -112.527 -118.761 100.575 -118.761 -121.504 3.64821 100.575 3.64821 -54.5158 GPRESSURE: 41403500 -108.678 -168.835 -40.4844 -160.06 -121.33 -79.0646 172.811 149.169 -41.8577 PRESSAVG: 41403500 33.3304 -55.6353 -2.79702 -55.6353 36.2907 -8.79741 -2.79702 -8.79741 18.4727 GPRESSAVG: 41403500 34.0857 -56.0147 -2.79137 -53.6334 36.8536 -9.05994 -1.43249 -7.88951 17.943 TIMING: 41403500 CPU: 26323.4, 0.00963132/step Wall: 26323.4, 0.00963132/step, 22.9988 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41403500 1915.8220 10516.0014 6943.7771 92.1191 -81364.8278 622.5643 0.0000 0.0000 24686.4232 -36588.1207 313.7183 -61274.5439 -36419.2887 310.2079 -96.1822 -90.6217 351446.1058 29.3646 29.6274 PRESSURE: 41404000 72.4924 73.7358 -214.057 73.7358 298.416 109.191 -214.057 109.191 -300.631 GPRESSURE: 41404000 26.0165 -119.3 -229.414 77.4841 225.658 106.004 -72.5111 201.345 -104.08 PRESSAVG: 41404000 -2.98839 -45.2368 6.74256 -45.2368 -5.5257 41.091 6.74256 41.091 -17.0228 GPRESSAVG: 41404000 -2.48477 -45.4413 7.54824 -45.1713 -5.90482 41.1173 5.82073 40.4138 -16.9061 TIMING: 41404000 CPU: 26328.2, 0.00957563/step Wall: 26328.2, 0.00957563/step, 22.8645 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41404000 1911.6338 10399.3494 6860.7108 80.9862 -81295.8782 767.8400 0.0000 0.0000 24321.0046 -36954.3534 309.0745 -61275.3580 -36779.2030 311.1726 23.4258 49.1984 351321.4640 -8.5123 -8.4319 LDB: ============= START OF LOAD BALANCING ============== 26331.3 LDB: ============== END OF LOAD BALANCING =============== 26331.3 LDB: =============== DONE WITH MIGRATION ================ 26331.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26331.7 LDB: Largest compute 2466 load 0.044721 is 13.7% of average load 0.327075 LDB: Average compute 0.012395 is 3.8% of average load 0.327075 LDB: TIME 26331.7 LOAD: AVG 0.327075 MAX 0.350083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26331.7 LOAD: AVG 0.327075 MAX 0.350083 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26331.7 LOAD: AVG 0.327075 MAX 0.345173 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26331.7 LDB: =============== DONE WITH MIGRATION ================ 26331.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41404500 -122.958 -30.0081 112.589 -30.0081 -384.814 -102.443 112.589 -102.443 -89.3105 GPRESSURE: 41404500 -176.106 -232.311 112.678 -46.0141 -305.169 -156.185 252.974 -39.4339 -43.9577 PRESSAVG: 41404500 41.0353 -6.63643 -41.4056 -6.63643 -38.3317 -18.803 -41.4056 -18.803 -3.74358 GPRESSAVG: 41404500 39.7592 -6.32153 -41.4647 -5.53643 -38.133 -19.9342 -37.3695 -16.6957 -3.38663 TIMING: 41404500 CPU: 26333, 0.00961837/step Wall: 26333, 0.00961837/step, 22.9652 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41404500 1926.4862 10378.4796 6856.5686 96.4346 -81369.8921 649.7957 0.0000 0.0000 24557.5655 -36904.5620 312.0807 -61462.1275 -36731.2621 310.5993 -199.0276 -175.0776 352067.2309 -0.3467 -0.5868 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 -559.22 -148.404 279.66 -148.404 272.971 -147.675 279.66 -147.675 -192.686 GPRESSURE: 41405000 -478.477 -352.953 174.597 -92.8207 152.991 -143.217 304.486 -201.161 -127.206 PRESSAVG: 41405000 49.9319 -42.6777 78.5338 -42.6777 -15.0954 2.00156 78.5338 2.00156 -10.8308 GPRESSAVG: 41405000 49.8076 -43.3866 77.3878 -41.3632 -16.5689 1.20764 78.4749 1.57463 -11.12 TIMING: 41405000 CPU: 26337.8, 0.00964691/step Wall: 26337.8, 0.00964691/step, 23.032 hours remaining, 3920.648438 MB of memory 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 1913.0654 10291.2896 6872.4894 99.9603 -81212.2088 542.1975 0.0000 0.0000 24396.2007 -37097.0059 310.0301 -61493.2066 -36913.6157 310.3397 -159.6451 -150.8977 352769.1457 8.0019 7.3729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41405000 PRESSURE: 41405500 -267.393 33.2312 28.4373 33.2312 483.205 -106.849 28.4373 -106.849 260.966 GPRESSURE: 41405500 -293.945 2.15249 37.5685 145.197 566.867 -36.8385 48.8845 -182.943 281.623 PRESSAVG: 41405500 -38.0855 28.2417 33.9514 28.2417 36.9451 33.5066 33.9514 33.5066 -14.4231 GPRESSAVG: 41405500 -37.1989 26.6074 34.5435 29.0885 37.96 34.2454 34.3359 33.0235 -15.9613 TIMING: 41405500 CPU: 26342.6, 0.0096615/step Wall: 26342.6, 0.0096615/step, 23.0655 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41405500 1909.5522 10429.3930 6821.0727 91.9828 -81479.5146 855.5097 0.0000 0.0000 24521.3448 -36850.6593 311.6204 -61372.0041 -36667.4857 310.3563 158.9259 184.8486 350834.4285 -5.1878 -5.0667 LDB: ============= START OF LOAD BALANCING ============== 26346.7 LDB: ============== END OF LOAD BALANCING =============== 26346.7 LDB: =============== DONE WITH MIGRATION ================ 26346.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26347.1 LDB: Largest compute 2466 load 0.044615 is 13.6% of average load 0.329000 LDB: Average compute 0.012404 is 3.8% of average load 0.329000 LDB: TIME 26347.1 LOAD: AVG 0.329 MAX 0.358008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26347.1 LOAD: AVG 0.329 MAX 0.358008 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26347.1 LOAD: AVG 0.329 MAX 0.348329 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26347.1 LDB: =============== DONE WITH MIGRATION ================ 26347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41406000 -137.906 -54.004 38.5166 -54.004 -111.093 -68.3329 38.5166 -68.3329 -358.65 GPRESSURE: 41406000 -21.8813 -69.5309 -48.5383 -58.0135 -104.317 10.2032 130.097 119.723 -394.58 PRESSAVG: 41406000 34.4185 -4.80919 15.3823 -4.80919 8.5023 18.9836 15.3823 18.9836 9.85462 GPRESSAVG: 41406000 34.8524 -4.96587 14.8284 -6.29677 9.70511 18.5164 17.5086 17.6367 9.17942 TIMING: 41406000 CPU: 26347.4, 0.00965843/step Wall: 26347.4, 0.00965843/step, 23.0568 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41406000 1943.7751 10471.3611 6832.9625 91.3569 -81438.9537 772.2517 0.0000 0.0000 24496.0397 -36831.2067 311.2989 -61327.2464 -36652.8365 310.5522 -202.5497 -173.5929 352362.0227 17.5918 17.9123 PRESSURE: 41406500 -161.943 -204.654 211.213 -204.654 -635.358 296.096 211.213 296.096 -180.714 GPRESSURE: 41406500 -197.002 -263.047 130.82 -178.438 -474.435 264.251 278.2 283.195 -266.874 PRESSAVG: 41406500 -1.04758 -11.8678 -18.5271 -11.8678 -21.6658 -34.4724 -18.5271 -34.4724 8.17264 GPRESSAVG: 41406500 -1.07152 -12.0753 -17.9921 -11.501 -20.1339 -34.9466 -16.9824 -33.9884 7.95429 TIMING: 41406500 CPU: 26352.3, 0.00962691/step Wall: 26352.3, 0.00962691/step, 22.9802 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41406500 1870.3396 10512.7829 6880.4495 98.9869 -80995.2906 459.6212 0.0000 0.0000 24299.1166 -36873.9939 308.7963 -61173.1105 -36696.2776 311.0099 -326.0051 -312.7704 352157.0884 -4.8469 -4.4170 PRESSURE: 41407000 123.05 151.751 2.08018 151.751 -0.100949 100.099 2.08018 100.099 -409.254 GPRESSURE: 41407000 277.827 90.1501 117.45 50.3745 -173.922 348.344 25.362 87.0813 -318.18 PRESSAVG: 41407000 30.03 -5.77289 -88.092 -5.77289 46.0281 -37.9065 -88.092 -37.9065 -10.4944 GPRESSAVG: 41407000 30.4749 -8.85352 -87.1584 -3.04112 45.4498 -36.1791 -88.6841 -37.3875 -9.37291 TIMING: 41407000 CPU: 26357.1, 0.00960472/step Wall: 26357.1, 0.00960472/step, 22.9259 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41407000 1836.6111 10385.3051 6825.2227 92.3171 -81675.8744 643.4100 0.0000 0.0000 24609.6338 -37283.3746 312.7424 -61893.0084 -37097.9564 309.4546 -95.4350 -71.4252 351516.7195 21.8546 22.1839 LDB: ============= START OF LOAD BALANCING ============== 26362.2 LDB: ============== END OF LOAD BALANCING =============== 26362.2 LDB: =============== DONE WITH MIGRATION ================ 26362.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26362.5 LDB: Largest compute 2466 load 0.042552 is 12.9% of average load 0.328858 LDB: Average compute 0.012452 is 3.8% of average load 0.328858 LDB: TIME 26362.5 LOAD: AVG 0.328858 MAX 0.34982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26362.5 LOAD: AVG 0.328858 MAX 0.34982 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26362.5 LOAD: AVG 0.328858 MAX 0.348103 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26362.5 LDB: =============== DONE WITH MIGRATION ================ 26362.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41407500 287.826 -83.2021 104.766 -83.2021 -68.4682 -239.956 104.766 -239.956 435.239 GPRESSURE: 41407500 296.462 -55.8012 94.3176 4.84664 -45.587 -165.198 278.417 -399.555 481.101 PRESSAVG: 41407500 13.0232 -34.3824 41.0843 -34.3824 -23.4127 -17.7261 41.0843 -17.7261 -9.56513 GPRESSAVG: 41407500 11.5409 -31.9644 41.8792 -34.2951 -22.5342 -17.8901 43.6139 -17.8836 -9.3147 TIMING: 41407500 CPU: 26361.9, 0.00966235/step Wall: 26361.9, 0.00966235/step, 23.0621 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41407500 1903.8478 10593.0221 6812.0268 86.2361 -81774.3113 804.8489 0.0000 0.0000 24163.0245 -37411.3052 307.0669 -61574.3298 -37240.4785 308.3388 218.1989 243.9921 350419.4626 -6.6515 -6.7693 PRESSURE: 41408000 -153.255 167.519 -74.3941 167.519 -24.0209 448.038 -74.3941 448.038 -106.975 GPRESSURE: 41408000 -104.743 72.5611 -61.4071 174.577 -62.705 359.738 -96.2429 97.9456 -11.6141 PRESSAVG: 41408000 44.4809 23.2376 62.2286 23.2376 -37.8004 -4.00805 62.2286 -4.00805 -7.30551 GPRESSAVG: 41408000 45.6404 23.9058 64.3663 22.2776 -39.631 -4.46644 61.2715 -5.83328 -6.77511 TIMING: 41408000 CPU: 26366.7, 0.00965502/step Wall: 26366.7, 0.00965502/step, 23.0433 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41408000 1911.4268 10498.7044 6840.4920 87.6225 -81584.0381 627.4071 0.0000 0.0000 24384.6822 -37233.7031 309.8837 -61618.3853 -37061.5633 309.0375 -94.7506 -59.6873 350912.9964 -0.2083 -0.2552 PRESSURE: 41408500 64.4259 192.218 309.279 192.218 338.627 -530.21 309.279 -530.21 410.149 GPRESSURE: 41408500 2.21645 100.686 157.71 270.302 340.653 -464.034 254.468 -509.043 478.624 PRESSAVG: 41408500 40.7967 21.35 -0.86629 21.35 -29.0518 0.615355 -0.86629 0.615355 -13.1367 GPRESSAVG: 41408500 40.321 21.9327 -0.501691 21.9099 -27.7437 1.88402 -1.00412 2.24152 -12.9019 TIMING: 41408500 CPU: 26371.6, 0.00969235/step Wall: 26371.6, 0.00969235/step, 23.1311 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41408500 1877.9879 10440.7357 6880.9665 99.8946 -81570.3195 727.4663 0.0000 0.0000 24487.6622 -37055.6063 311.1924 -61543.2685 -36872.0252 309.7900 271.0673 273.8312 350770.0631 -0.4639 -0.1082 LDB: ============= START OF LOAD BALANCING ============== 26377.6 LDB: ============== END OF LOAD BALANCING =============== 26377.6 LDB: =============== DONE WITH MIGRATION ================ 26377.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26378 LDB: Largest compute 2466 load 0.042636 is 12.9% of average load 0.329826 LDB: Average compute 0.012451 is 3.8% of average load 0.329826 LDB: TIME 26378 LOAD: AVG 0.329826 MAX 0.35494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26378 LOAD: AVG 0.329826 MAX 0.35494 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26378 LOAD: AVG 0.329826 MAX 0.348813 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26378 LDB: =============== DONE WITH MIGRATION ================ 26378 Info: useSync: 1 useProxySync: 0 PRESSURE: 41409000 -285.642 107.711 -82.3657 107.711 -368.203 235.056 -82.3657 235.056 -309.493 GPRESSURE: 41409000 -117.217 183.742 -89.3271 98.4877 -356.111 227.166 -319.555 95.8574 -331.733 PRESSAVG: 41409000 96.6332 -37.1216 -7.0899 -37.1216 -21.2243 -6.49695 -7.0899 -6.49695 24.4623 GPRESSAVG: 41409000 96.112 -37.6962 -7.74997 -36.8755 -20.3174 -6.41795 -6.09566 -6.34892 23.5744 TIMING: 41409000 CPU: 26376.4, 0.00969097/step Wall: 26376.4, 0.00969097/step, 23.1264 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41409000 1869.6268 10362.3912 6833.1006 94.8259 -81524.4362 760.8229 0.0000 0.0000 24434.7188 -37168.9499 310.5196 -61603.6686 -36983.2798 310.5169 -321.1127 -268.3537 351400.2685 33.2904 33.1230 PRESSURE: 41409500 113.033 127.445 -48.4446 127.445 9.82996 -71.7356 -48.4446 -71.7356 415.56 GPRESSURE: 41409500 252.673 210.562 22.418 -81.9511 75.2227 90.6803 24.4358 11.6871 296.603 PRESSAVG: 41409500 76.2969 27.8984 2.89595 27.8984 -72.5278 -3.90944 2.89595 -3.90944 4.50443 GPRESSAVG: 41409500 76.1595 26.6435 1.9906 27.392 -72.7998 -4.67825 4.37807 -3.43155 4.28041 TIMING: 41409500 CPU: 26381.2, 0.0096112/step Wall: 26381.2, 0.0096112/step, 22.9347 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41409500 1864.3712 10427.6601 6865.9830 96.4414 -81627.2186 738.2253 0.0000 0.0000 24400.9765 -37233.5610 310.0908 -61634.5375 -37056.5012 309.5521 179.4741 208.1664 350158.0769 2.7578 2.5467 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 216.065 299.516 -98.8148 299.516 813.954 -301.819 -98.8148 -301.819 403.248 GPRESSURE: 41410000 237.398 44.5633 -3.45505 387.654 727.414 -338.725 -159.689 -317.49 491.847 PRESSAVG: 41410000 44.3881 117.746 75.0369 117.746 43.6753 13.8564 75.0369 13.8564 15.6953 GPRESSAVG: 41410000 43.0509 117.054 80.1744 118.879 44.5673 15.1951 71.1599 14.1787 17.2371 TIMING: 41410000 CPU: 26386, 0.00966237/step Wall: 26386, 0.00966237/step, 23.0555 hours remaining, 3920.648438 MB of memory 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 1852.1947 10475.0755 6875.9445 89.8828 -81632.9235 785.2208 0.0000 0.0000 24124.4617 -37430.1434 306.5768 -61554.6052 -37264.5431 309.4461 477.7555 485.5528 349530.5426 34.5862 34.9518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41410000 PRESSURE: 41410500 -304.52 -126.46 -301.119 -126.46 -694.894 -362.047 -301.119 -362.047 -97.5818 GPRESSURE: 41410500 -271.604 -288.009 -70.3467 -117.586 -550.796 -487.884 -363.624 -433.543 -279.185 PRESSAVG: 41410500 63.3935 4.49617 -21.0644 4.49617 -47.1494 -18.9846 -21.0644 -18.9846 20.5907 GPRESSAVG: 41410500 63.702 1.65303 -23.9888 4.12667 -48.1755 -20.9176 -20.8671 -17.5106 21.976 TIMING: 41410500 CPU: 26390.9, 0.00963944/step Wall: 26390.9, 0.00963944/step, 22.9994 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41410500 1885.2885 10420.2765 6879.4561 89.8363 -81562.0511 498.2378 0.0000 0.0000 24237.2613 -37551.6946 308.0103 -61788.9559 -37377.1242 309.6036 -365.6651 -367.1947 349590.4452 12.2783 12.5008 LDB: ============= START OF LOAD BALANCING ============== 26393.1 LDB: ============== END OF LOAD BALANCING =============== 26393.1 LDB: =============== DONE WITH MIGRATION ================ 26393.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26393.4 LDB: Largest compute 2578 load 0.042678 is 12.9% of average load 0.330353 LDB: Average compute 0.012477 is 3.8% of average load 0.330353 LDB: TIME 26393.4 LOAD: AVG 0.330353 MAX 0.348361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26393.4 LOAD: AVG 0.330353 MAX 0.348361 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26393.4 LOAD: AVG 0.330353 MAX 0.348361 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26393.4 LDB: =============== DONE WITH MIGRATION ================ 26393.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41411000 -420.296 -116.653 -227.734 -116.653 -272.893 83.0788 -227.734 83.0788 81.2736 GPRESSURE: 41411000 -298.638 -40.9419 -224.549 -140.211 -199.849 152.513 -169.172 218.107 -82.8948 PRESSAVG: 41411000 22.7722 8.01559 -12.9111 8.01559 -10.0015 50.0819 -12.9111 50.0819 36.1309 GPRESSAVG: 41411000 22.9826 8.50334 -12.219 9.31131 -9.14503 51.1954 -11.4287 48.5787 34.9097 TIMING: 41411000 CPU: 26395.7, 0.00967577/step Wall: 26395.7, 0.00967577/step, 23.0848 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41411000 1924.5822 10425.5356 6827.3885 81.7779 -81926.8184 784.6005 0.0000 0.0000 24301.3093 -37581.6245 308.8242 -61882.9338 -37412.2568 309.0661 -203.9715 -193.7940 349773.6179 16.3005 16.2491 PRESSURE: 41411500 -321.566 -197.364 -247.449 -197.364 -235.659 47.7465 -247.449 47.7465 196.753 GPRESSURE: 41411500 -210.356 -184.06 -88.6147 -312.021 -297.871 70.3209 -364.407 -8.5939 224.609 PRESSAVG: 41411500 -37.0434 0.676973 59.6861 0.676973 33.06 8.45613 59.6861 8.45613 -4.0722 GPRESSAVG: 41411500 -38.1837 1.20105 58.9023 0.292717 35.2948 8.74268 59.7759 8.29015 -5.24212 TIMING: 41411500 CPU: 26400.6, 0.00975907/step Wall: 26400.6, 0.00975907/step, 23.2822 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41411500 1934.5407 10482.9664 6867.9549 99.9526 -81694.7150 673.4152 0.0000 0.0000 24347.2683 -37288.6169 309.4083 -61635.8852 -37102.6978 309.2313 -120.1575 -94.5396 349570.4843 -2.6852 -2.7104 PRESSURE: 41412000 488.071 -266.124 -145.012 -266.124 -30.1119 268.686 -145.012 268.686 -297.724 GPRESSURE: 41412000 509.236 -65.3153 -75.4896 -271.923 17.9398 318.812 -224.077 26.5621 -259.865 PRESSAVG: 41412000 51.3629 58.0868 -35.5233 58.0868 -14.1631 4.03869 -35.5233 4.03869 -7.89117 GPRESSAVG: 41412000 51.3452 59.5287 -35.9614 58.2697 -14.4066 5.31989 -36.0344 3.65169 -7.11109 TIMING: 41412000 CPU: 26405.4, 0.00970942/step Wall: 26405.4, 0.00970942/step, 23.1624 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41412000 1894.4398 10420.5203 6903.8418 92.6403 -81709.4692 815.3136 0.0000 0.0000 24357.7671 -37224.9465 309.5417 -61582.7135 -37046.3388 308.7466 53.4116 89.1036 350227.0990 9.7695 9.9425 LDB: ============= START OF LOAD BALANCING ============== 26408.6 LDB: ============== END OF LOAD BALANCING =============== 26408.6 LDB: =============== DONE WITH MIGRATION ================ 26408.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26409 LDB: Largest compute 276 load 0.042958 is 13.0% of average load 0.331391 LDB: Average compute 0.012455 is 3.8% of average load 0.331391 LDB: TIME 26409 LOAD: AVG 0.331391 MAX 0.372495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26409 LOAD: AVG 0.331391 MAX 0.372495 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26409 LOAD: AVG 0.331391 MAX 0.35112 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26409 LDB: =============== DONE WITH MIGRATION ================ 26409 Info: useSync: 1 useProxySync: 0 PRESSURE: 41412500 -429.07 194.274 32.2185 194.274 -110.555 -194.988 32.2185 -194.988 -463.056 GPRESSURE: 41412500 -384.876 -117.268 -60.6568 276.375 -112.329 -297.781 168.797 -133.401 -391.779 PRESSAVG: 41412500 32.7499 54.6914 26.5848 54.6914 4.81163 -29.8127 26.5848 -29.8127 30.7752 GPRESSAVG: 41412500 33.5452 53.0791 26.2852 58.2769 5.44977 -29.2088 27.463 -30.4349 30.2243 TIMING: 41412500 CPU: 26410.3, 0.00979044/step Wall: 26410.3, 0.00979044/step, 23.3543 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41412500 1882.8442 10437.2627 6889.4569 90.4841 -81524.4329 655.3508 0.0000 0.0000 24285.6334 -37283.4008 308.6250 -61569.0342 -37120.6912 309.9566 -334.2270 -296.3283 351711.5202 22.7789 23.0731 PRESSURE: 41413000 -42.1131 90.7105 159.387 90.7105 -125.834 -305.66 159.387 -305.66 244.482 GPRESSURE: 41413000 -10.1965 -34.9547 75.6782 68.8655 -60.589 -388.854 181.996 -101.383 227.77 PRESSAVG: 41413000 -24.5446 32.3771 15.5743 32.3771 -26.7656 4.95612 15.5743 4.95612 6.21163 GPRESSAVG: 41413000 -23.1655 32.5165 14.7259 31.4795 -26.6368 4.82311 13.9873 4.38701 7.09334 TIMING: 41413000 CPU: 26415.2, 0.00972764/step Wall: 26415.2, 0.00972764/step, 23.2031 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41413000 1984.5708 10349.4322 6915.5555 94.0124 -81311.2141 614.5500 0.0000 0.0000 24281.6822 -37071.4109 308.5748 -61353.0931 -36901.6608 309.5013 25.5118 52.3281 351511.8596 -15.0329 -14.2363 PRESSURE: 41413500 -713.695 -81.0219 -54.8904 -81.0219 -229.179 35.6621 -54.8904 35.6621 -288.211 GPRESSURE: 41413500 -761.072 21.9341 164.437 -70.6093 -231.081 -26.0912 -61.9364 -17.3418 -196.589 PRESSAVG: 41413500 -62.3266 42.2704 34.4346 42.2704 38.5817 -19.3649 34.4346 -19.3649 18.3922 GPRESSAVG: 41413500 -63.1835 42.9824 34.3388 39.6365 38.7487 -18.5025 34.0371 -22.4837 18.9929 TIMING: 41413500 CPU: 26420, 0.00969639/step Wall: 26420, 0.00969639/step, 23.1272 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41413500 1938.8213 10422.5714 6869.0819 81.8779 -81421.5501 716.4072 0.0000 0.0000 24447.3342 -36945.4562 310.6799 -61392.7904 -36780.4467 310.4919 -410.3615 -396.2473 350885.6475 -1.7842 -1.8140 LDB: ============= START OF LOAD BALANCING ============== 26424.2 LDB: ============== END OF LOAD BALANCING =============== 26424.2 LDB: =============== DONE WITH MIGRATION ================ 26424.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26424.5 LDB: Largest compute 276 load 0.044211 is 13.4% of average load 0.329709 LDB: Average compute 0.012429 is 3.8% of average load 0.329709 LDB: TIME 26424.5 LOAD: AVG 0.329709 MAX 0.35524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26424.5 LOAD: AVG 0.329709 MAX 0.35524 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26424.5 LOAD: AVG 0.329709 MAX 0.348698 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26424.6 LDB: =============== DONE WITH MIGRATION ================ 26424.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41414000 179.509 -75.8918 147.124 -75.8918 104.165 -95.5462 147.124 -95.5462 -267.871 GPRESSURE: 41414000 194.808 14.1753 -31.1929 -50.6975 69.0817 -29.9555 232.931 -81.8896 -160.876 PRESSAVG: 41414000 -61.2216 13.8865 34.683 13.8865 -37.6789 8.57582 34.683 8.57582 -12.1833 GPRESSAVG: 41414000 -60.6024 12.7317 33.5861 12.655 -37.8447 7.8911 34.4542 7.39455 -11.8781 TIMING: 41414000 CPU: 26424.9, 0.0097125/step Wall: 26424.9, 0.0097125/step, 23.1643 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41414000 1922.0515 10432.1306 6892.1326 87.5695 -81517.4327 707.5615 0.0000 0.0000 24428.7343 -37047.2526 310.4435 -61475.9870 -36870.8173 311.1307 5.2678 34.3378 351312.0259 -37.0279 -36.7750 PRESSURE: 41414500 315.707 177.772 -31.8275 177.772 163.557 -33.7879 -31.8275 -33.7879 185.857 GPRESSURE: 41414500 323.558 15.1847 131.057 179.459 109.053 -52.8913 -34.0546 33.0676 259.375 PRESSAVG: 41414500 -2.73814 22.3437 16.8361 22.3437 -21.3233 28.8729 16.8361 28.8729 -11.5477 GPRESSAVG: 41414500 -5.2759 20.8011 17.0746 23.9141 -21.6772 27.2801 15.6628 29.2153 -12.7413 TIMING: 41414500 CPU: 26429.7, 0.00968421/step Wall: 26429.7, 0.00968421/step, 23.0955 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41414500 1895.0581 10495.0670 6864.4650 92.9964 -81658.0902 812.2674 0.0000 0.0000 24702.6882 -36795.5481 313.9250 -61498.2363 -36615.9664 310.9019 221.7068 230.6620 349660.2305 -11.8697 -13.2314 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 -346.422 16.644 48.2807 16.644 -527.884 -31.9483 48.2807 -31.9483 158.005 GPRESSURE: 41415000 -304.716 -9.51009 189.246 6.44343 -472.605 -48.1096 -114.89 60.128 127.818 PRESSAVG: 41415000 -28.7287 55.7356 52.2333 55.7356 37.2219 -26.8039 52.2333 -26.8039 17.2384 GPRESSAVG: 41415000 -28.0814 54.3718 52.702 56.0767 36.0498 -27.0629 54.8783 -28.6542 14.8736 TIMING: 41415000 CPU: 26434.6, 0.00971266/step Wall: 26434.6, 0.00971266/step, 23.162 hours remaining, 3920.648438 MB of memory 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 1895.2525 10465.2915 6901.5851 90.1614 -81452.9666 575.4481 0.0000 0.0000 24499.3159 -37025.9123 311.3405 -61525.2282 -36845.5856 310.9753 -238.7667 -216.5011 351526.9903 8.5772 7.6140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41415000 LDB: ============= START OF LOAD BALANCING ============== 26439.7 LDB: ============== END OF LOAD BALANCING =============== 26439.7 LDB: =============== DONE WITH MIGRATION ================ 26439.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26440.1 LDB: Largest compute 232 load 0.041049 is 12.5% of average load 0.329454 LDB: Average compute 0.012420 is 3.8% of average load 0.329454 LDB: TIME 26440.1 LOAD: AVG 0.329454 MAX 0.358198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26440.1 LOAD: AVG 0.329454 MAX 0.358198 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26440.1 LOAD: AVG 0.329454 MAX 0.34866 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26440.1 LDB: =============== DONE WITH MIGRATION ================ 26440.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41415500 73.3416 -36.8602 -63.6536 -36.8602 1062.05 -458.362 -63.6536 -458.362 309.012 GPRESSURE: 41415500 320.969 -51.4147 -95.1371 -222.196 1002.98 -441.433 118.961 -307.293 190.801 PRESSAVG: 41415500 -8.82165 -30.9719 23.4989 -30.9719 -17.2259 -27.3943 23.4989 -27.3943 26.3489 GPRESSAVG: 41415500 -8.47989 -29.554 23.8868 -31.2242 -17.7514 -28.0079 22.2752 -26.5843 26.9586 TIMING: 41415500 CPU: 26439.5, 0.00974195/step Wall: 26439.5, 0.00974195/step, 23.2305 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41415500 1907.0199 10370.9589 6871.5139 98.4560 -81877.8043 951.6496 0.0000 0.0000 24419.8885 -37258.3175 310.3311 -61678.2060 -37084.3018 310.1298 481.4681 504.9178 350327.3829 0.1005 0.2424 PRESSURE: 41416000 -121.023 -62.1137 261.022 -62.1137 211.318 -265.132 261.022 -265.132 -532.643 GPRESSURE: 41416000 -61.1909 12.9073 251.459 40.9815 185.137 -354.859 239.363 -245.103 -486.675 PRESSAVG: 41416000 -22.7632 64.5651 9.07375 64.5651 16.7381 -38.233 9.07375 -38.233 25.3039 GPRESSAVG: 41416000 -22.9276 65.2793 9.07745 64.9661 16.5446 -36.8535 9.84164 -37.6715 24.1677 TIMING: 41416000 CPU: 26444.3, 0.00969354/step Wall: 26444.3, 0.00969354/step, 23.1137 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41416000 1910.3134 10431.8649 6883.3605 82.5097 -81547.1292 805.7311 0.0000 0.0000 24217.9604 -37215.3892 307.7650 -61433.3496 -37047.9803 309.2604 -147.4492 -120.9094 351227.0885 6.4263 5.9282 PRESSURE: 41416500 -203.599 -60.5178 -31.6147 -60.5178 475.79 320.223 -31.6147 320.223 310.333 GPRESSURE: 41416500 36.0979 -6.70722 -57.1229 164.834 323.859 464.486 23.2497 345.741 310.416 PRESSAVG: 41416500 57.0038 46.014 -26.298 46.014 -81.0626 -22.5884 -26.298 -22.5884 -8.47556 GPRESSAVG: 41416500 55.8491 44.2579 -27.3314 47.0949 -78.9906 -25.9133 -25.1134 -23.6607 -9.33594 TIMING: 41416500 CPU: 26449.1, 0.00964146/step Wall: 26449.1, 0.00964146/step, 22.9882 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41416500 1881.9436 10559.5142 6857.1115 94.7626 -81524.2828 632.9516 0.0000 0.0000 24348.7781 -37149.2211 309.4274 -61497.9992 -36973.6583 309.6693 194.1745 223.4577 349585.6157 -10.8448 -10.8258 LDB: ============= START OF LOAD BALANCING ============== 26455.2 LDB: ============== END OF LOAD BALANCING =============== 26455.2 LDB: =============== DONE WITH MIGRATION ================ 26455.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26455.6 LDB: Largest compute 2465 load 0.043296 is 13.1% of average load 0.329585 LDB: Average compute 0.012424 is 3.8% of average load 0.329585 LDB: TIME 26455.6 LOAD: AVG 0.329585 MAX 0.362661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26455.6 LOAD: AVG 0.329585 MAX 0.362661 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26455.6 LOAD: AVG 0.329585 MAX 0.349046 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26455.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26455.6 PRESSURE: 41417000 462.574 497.891 341.803 497.891 422.718 317.786 341.803 317.786 -157.257 GPRESSURE: 41417000 428.063 455.918 357.788 488.861 297.19 166.754 335.816 159.19 48.6812 PRESSAVG: 41417000 10.0032 12.9045 81.7558 12.9045 -30.1114 -43.4019 81.7558 -43.4019 -13.6387 GPRESSAVG: 41417000 10 15.0153 81.2861 13.346 -30.6713 -41.7031 82.2855 -42.4881 -12.6308 TIMING: 41417000 CPU: 26454, 0.00966688/step Wall: 26454, 0.00966688/step, 23.0474 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41417000 1898.8496 10443.4255 6889.9481 92.5510 -81148.3723 506.1974 0.0000 0.0000 24245.5699 -37071.8308 308.1159 -61317.4007 -36890.6199 309.6841 242.6785 257.9781 351128.1212 -11.2490 -11.1007 PRESSURE: 41417500 -111.662 -91.6305 -211.031 -91.6305 384.122 -218.113 -211.031 -218.113 64.2154 GPRESSURE: 41417500 -102.891 130.95 -134.694 -203.578 402.715 -337.961 -0.716038 -282.276 59.7834 PRESSAVG: 41417500 12.4736 19.124 -18.84 19.124 67.9225 17.1225 -18.84 17.1225 -16.0717 GPRESSAVG: 41417500 13.2716 18.9751 -19.4252 17.2787 66.8121 16.8941 -19.5368 17.7512 -15.9383 TIMING: 41417500 CPU: 26458.8, 0.00970485/step Wall: 26458.8, 0.00970485/step, 23.1366 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41417500 1886.5933 10420.5604 6919.8255 101.5621 -81588.0691 833.4662 0.0000 0.0000 24339.7010 -37086.3605 309.3121 -61426.0615 -36909.1039 309.2988 112.2254 119.8692 351846.0146 21.4414 21.3818 PRESSURE: 41418000 -154.633 231.595 168.278 231.595 17.9127 -144.18 168.278 -144.18 -396.998 GPRESSURE: 41418000 -179.193 410.748 15.8231 146.578 32.2097 120.706 28.5327 -278.668 -368.387 PRESSAVG: 41418000 -6.04902 8.40203 25.836 8.40203 26.0012 -37.6998 25.836 -37.6998 9.98002 GPRESSAVG: 41418000 -6.75524 9.15967 26.2054 7.74148 27.1957 -37.632 25.934 -37.326 6.83494 TIMING: 41418000 CPU: 26463.7, 0.00978003/step Wall: 26463.7, 0.00978003/step, 23.3145 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41418000 1887.7538 10475.4198 6864.7887 94.4028 -81313.2400 504.4558 0.0000 0.0000 24264.1067 -37222.3124 308.3514 -61486.4191 -37047.6784 310.1252 -177.9059 -171.7900 351865.9101 9.9774 9.0918 PRESSURE: 41418500 66.8037 -88.8829 -180.174 -88.8829 68.7511 73.8549 -180.174 73.8549 -87.738 GPRESSURE: 41418500 171.789 125.495 -35.9676 -20.5487 -0.784247 -128.25 -163.876 325.897 -62.5223 PRESSAVG: 41418500 5.34035 30.9785 16.6607 30.9785 13.0673 -22.8613 16.6607 -22.8613 18.0008 GPRESSAVG: 41418500 5.8562 31.7296 15.7244 30.7028 11.1885 -22.0645 16.5621 -22.8199 17.6323 TIMING: 41418500 CPU: 26468.5, 0.00966362/step Wall: 26468.5, 0.00966362/step, 23.0356 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41418500 1930.8491 10333.5124 6911.3023 93.8604 -81417.0838 559.4729 0.0000 0.0000 24494.2734 -37093.8134 311.2764 -61588.0868 -36914.5252 309.3045 15.9389 36.1607 350011.6759 12.1361 11.5590 LDB: ============= START OF LOAD BALANCING ============== 26470.7 LDB: ============== END OF LOAD BALANCING =============== 26470.7 LDB: =============== DONE WITH MIGRATION ================ 26470.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26471.1 LDB: Largest compute 78 load 0.043871 is 13.3% of average load 0.329805 LDB: Average compute 0.012461 is 3.8% of average load 0.329805 LDB: TIME 26471.1 LOAD: AVG 0.329805 MAX 0.357888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26471.1 LOAD: AVG 0.329805 MAX 0.357888 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26471.1 LOAD: AVG 0.329805 MAX 0.348866 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26471.1 LDB: =============== DONE WITH MIGRATION ================ 26471.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41419000 -191.628 -128.992 -125.671 -128.992 -58.0523 -224.968 -125.671 -224.968 359.928 GPRESSURE: 41419000 -149.807 -62.836 -67.1227 -133.14 -70.8473 -132.787 -51.6355 -99.0455 325.411 PRESSAVG: 41419000 11.7413 -8.74836 116.416 -8.74836 16.5457 49.1854 116.416 49.1854 39.0711 GPRESSAVG: 41419000 12.5428 -10.1327 116.307 -8.24862 17.7518 48.9621 116.545 46.4622 40.3534 TIMING: 41419000 CPU: 26473.4, 0.00970677/step Wall: 26473.4, 0.00970677/step, 23.1372 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41419000 1963.4075 10363.7736 6887.0354 80.0959 -81641.4972 633.4681 0.0000 0.0000 24443.8051 -37269.9117 310.6351 -61713.7168 -37095.8666 310.5992 36.7492 34.9190 349218.7461 22.4527 23.5493 PRESSURE: 41419500 514.165 166.295 -4.57197 166.295 -88.5023 235.691 -4.57197 235.691 16.2699 GPRESSURE: 41419500 568.576 191.596 -175.578 19.4401 -31.603 196.605 -47.4516 350.282 -35.8162 PRESSAVG: 41419500 -29.8402 31.2675 35.1317 31.2675 38.883 0.0832751 35.1317 0.0832751 -42.9756 GPRESSAVG: 41419500 -30.2565 32.6021 34.5289 31.6178 38.5051 -1.01663 34.4308 1.11057 -42.4697 TIMING: 41419500 CPU: 26478.2, 0.00967642/step Wall: 26478.2, 0.00967642/step, 23.0635 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41419500 1892.4322 10613.9821 6863.0609 98.0614 -81662.6007 834.7989 0.0000 0.0000 24441.7083 -36918.5570 310.6084 -61360.2652 -36737.6119 310.5154 147.3110 167.0523 349520.0319 -11.3109 -11.4070 PRESSURE: 41420000 -54.1247 279.839 139.905 279.839 178.728 -389.838 139.905 -389.838 74.0751 GPRESSURE: 41420000 -119.93 191.717 156.483 249.968 307.631 -423.72 -9.83929 -92.5671 16.2035 PRESSAVG: 41420000 35.8705 51.2263 46.2764 51.2263 -48.6575 -26.5928 46.2764 -26.5928 -39.4482 GPRESSAVG: 41420000 35.5766 49.7691 47.5436 53.3054 -47.3851 -26.5953 46.427 -25.1689 -38.8235 TIMING: 41420000 CPU: 26483.1, 0.00975261/step Wall: 26483.1, 0.00975261/step, 23.2437 hours remaining, 3920.648438 MB of memory 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 1927.3315 10431.3804 6889.6525 86.2911 -81683.8404 856.8772 0.0000 0.0000 24449.8193 -37042.4884 310.7115 -61492.3077 -36857.1458 310.7888 66.2260 67.9681 348929.9283 -17.4117 -16.8774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41420000 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 LDB: ============= START OF LOAD BALANCING ============== 26486.3 LDB: ============== END OF LOAD BALANCING =============== 26486.3 LDB: =============== DONE WITH MIGRATION ================ 26486.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26486.7 LDB: Largest compute 2578 load 0.041476 is 12.5% of average load 0.331076 LDB: Average compute 0.012454 is 3.8% of average load 0.331076 LDB: TIME 26486.7 LOAD: AVG 0.331076 MAX 0.354896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26486.7 LOAD: AVG 0.331076 MAX 0.354896 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26486.7 LOAD: AVG 0.331076 MAX 0.350053 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26486.7 LDB: =============== DONE WITH MIGRATION ================ 26486.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41420500 54.1712 -134.514 317.315 -134.514 -368.231 509.619 317.315 509.619 -85.8842 GPRESSURE: 41420500 0.8548 -136.981 355.27 -106.106 -238.27 582.994 194.456 235.746 -111.475 PRESSAVG: 41420500 -66.8971 -50.1436 19.0428 -50.1436 17.8796 32.3312 19.0428 32.3312 -10.7417 GPRESSAVG: 41420500 -65.2228 -51.4336 18.358 -49.3936 17.8793 32.9737 18.4477 31.4668 -11.7687 TIMING: 41420500 CPU: 26488, 0.00968604/step Wall: 26488, 0.00968604/step, 23.0837 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41420500 1936.0436 10459.5073 6853.7516 89.4927 -81560.3991 693.3911 0.0000 0.0000 24473.4906 -37054.7222 311.0123 -61528.2128 -36881.8514 310.4316 -133.3148 -116.2967 350932.1659 -19.9197 -19.7041 PRESSURE: 41421000 142.038 138.225 -73.8466 138.225 317.717 -101.472 -73.8466 -101.472 147.648 GPRESSURE: 41421000 178.446 190.994 11.3632 -5.43682 452.474 -182.042 -81.0209 -109.798 122.819 PRESSAVG: 41421000 6.40111 -3.8904 0.770184 -3.8904 42.5239 -35.1862 0.770184 -35.1862 -18.7042 GPRESSAVG: 41421000 5.79919 -1.69287 1.6042 -5.72743 43.0757 -36.0058 -0.5005 -34.065 -16.6013 TIMING: 41421000 CPU: 26492.8, 0.00967466/step Wall: 26492.8, 0.00967466/step, 23.0553 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41421000 1881.2540 10485.3778 6863.5302 91.2744 -81440.8580 708.0580 0.0000 0.0000 24427.5936 -36983.7701 310.4290 -61411.3636 -36807.7376 310.6140 202.4675 251.2462 350683.1517 10.0736 10.7579 PRESSURE: 41421500 -68.8531 124.599 447.083 124.599 -43.9926 -169.301 447.083 -169.301 -498.893 GPRESSURE: 41421500 -174.073 113.041 359.828 240.54 -50.2981 -146.868 199.813 -189.345 -367.419 PRESSAVG: 41421500 -2.39189 -28.2619 13.2197 -28.2619 31.4299 49.4293 13.2197 49.4293 18.6237 GPRESSAVG: 41421500 -3.1988 -28.0499 13.2458 -28.2393 31.9713 49.103 16.9946 48.8342 18.438 TIMING: 41421500 CPU: 26497.6, 0.00962027/step Wall: 26497.6, 0.00962026/step, 22.9243 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41421500 1944.5650 10309.6713 6860.5046 83.3263 -81348.1252 731.8041 0.0000 0.0000 24470.6621 -36947.5919 310.9764 -61418.2540 -36766.0065 310.5716 -203.9128 -197.2635 352179.0598 15.8872 15.7368 LDB: ============= START OF LOAD BALANCING ============== 26501.7 LDB: ============== END OF LOAD BALANCING =============== 26501.7 LDB: =============== DONE WITH MIGRATION ================ 26501.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26502.1 LDB: Largest compute 2466 load 0.045221 is 13.7% of average load 0.329065 LDB: Average compute 0.012397 is 3.8% of average load 0.329065 LDB: TIME 26502.1 LOAD: AVG 0.329065 MAX 0.356273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26502.1 LOAD: AVG 0.329065 MAX 0.356273 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26502.1 LOAD: AVG 0.329065 MAX 0.34813 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26502.1 LDB: =============== DONE WITH MIGRATION ================ 26502.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41422000 -804.195 -71.7314 67.4125 -71.7314 -672.474 176.587 67.4125 176.587 -353.656 GPRESSURE: 41422000 -630.551 -50.6017 139.828 -26.1083 -614.24 155.588 193.255 152.101 -510.485 PRESSAVG: 41422000 -14.0618 -7.29227 -52.6218 -7.29227 53.5433 49.1919 -52.6218 49.1919 -7.06083 GPRESSAVG: 41422000 -12.8568 -7.84687 -53.3193 -7.07173 53.8279 48.142 -55.6028 46.7585 -8.65217 TIMING: 41422000 CPU: 26502.4, 0.00966218/step Wall: 26502.4, 0.00966218/step, 23.0228 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41422000 1877.9925 10545.7553 6921.7195 91.2170 -80881.5309 317.5490 0.0000 0.0000 24377.3538 -36749.9438 309.7906 -61127.2975 -36566.8941 310.7753 -610.1083 -585.0921 352243.6696 10.8069 10.7730 PRESSURE: 41422500 -550.198 -277.724 -222.959 -277.724 -98.9521 248.914 -222.959 248.914 41.7713 GPRESSURE: 41422500 -442.627 -351.866 -210.528 -285.487 -125.37 214.713 -202.042 134.271 -3.37357 PRESSAVG: 41422500 25.5449 45.8184 5.80495 45.8184 3.37082 -7.47769 5.80495 -7.47769 -8.06449 GPRESSAVG: 41422500 24.7773 46.6313 4.68554 45.6084 2.20191 -7.91858 6.38559 -8.33427 -6.62606 TIMING: 41422500 CPU: 26507.2, 0.00954431/step Wall: 26507.2, 0.00954431/step, 22.7407 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41422500 1917.4326 10552.3926 6916.2997 89.1750 -81374.4862 792.8755 0.0000 0.0000 24528.7975 -36577.5133 311.7152 -61106.3108 -36395.5146 312.2011 -202.4595 -190.4569 350982.3773 6.9504 6.7844 PRESSURE: 41423000 -501.302 -47.1478 121.296 -47.1478 -9.16049 87.4182 121.296 87.4182 -504.291 GPRESSURE: 41423000 -496.935 -128.528 99.369 48.56 -30.8128 60.4699 119.853 -89.8682 -488.709 PRESSAVG: 41423000 -46.5948 -60.5508 70.0922 -60.5508 45.599 15.6151 70.0922 15.6151 2.52725 GPRESSAVG: 41423000 -47.7663 -62.1181 70.3 -59.4637 45.4006 13.9872 69.6205 18.3109 2.43632 TIMING: 41423000 CPU: 26512, 0.00962103/step Wall: 26512, 0.00962103/step, 22.9221 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41423000 1887.9919 10414.7258 6864.9109 101.9368 -81026.5901 437.0247 0.0000 0.0000 24559.7171 -36760.2830 312.1081 -61320.0001 -36581.0991 311.9530 -338.2514 -338.8189 352484.3779 0.5105 0.0235 LDB: ============= START OF LOAD BALANCING ============== 26517.1 LDB: ============== END OF LOAD BALANCING =============== 26517.1 LDB: =============== DONE WITH MIGRATION ================ 26517.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26517.5 LDB: Largest compute 2465 load 0.043865 is 13.4% of average load 0.327288 LDB: Average compute 0.012385 is 3.8% of average load 0.327288 LDB: TIME 26517.5 LOAD: AVG 0.327288 MAX 0.349692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26517.5 LOAD: AVG 0.327288 MAX 0.349692 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26517.5 LOAD: AVG 0.327288 MAX 0.346763 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26517.5 LDB: =============== DONE WITH MIGRATION ================ 26517.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41423500 -209.176 17.6987 -172.067 17.6987 -389.272 -53.0083 -172.067 -53.0083 48.5574 GPRESSURE: 41423500 -197.124 -23.786 -108.481 -66.3354 -334.549 20.9077 81.9514 -1.33503 94.0483 PRESSAVG: 41423500 10.0402 -21.3301 72.6716 -21.3301 2.26815 32.488 72.6716 32.488 22.8189 GPRESSAVG: 41423500 11.6989 -21.1417 71.7066 -20.9604 2.05615 32.2883 75.1559 32.0409 21.3795 TIMING: 41423500 CPU: 26516.8, 0.00958075/step Wall: 26516.8, 0.00958075/step, 22.8248 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41423500 1890.9456 10557.8718 6843.7369 98.6935 -81291.1205 664.8741 0.0000 0.0000 24464.8658 -36770.1328 310.9027 -61234.9987 -36589.6916 310.8899 -183.2970 -145.8746 352368.3866 11.7091 11.7115 PRESSURE: 41424000 578.845 83.0107 -220.213 83.0107 722.574 162.613 -220.213 162.613 -221.84 GPRESSURE: 41424000 555.488 124.939 -100.267 -22.907 773.568 25.1087 -143.314 134.647 -175.459 PRESSAVG: 41424000 -16.2216 -3.73352 53.9529 -3.73352 16.0994 5.27084 53.9529 5.27084 -10.9051 GPRESSAVG: 41424000 -13.9877 -5.63623 54.0466 -2.88916 15.6873 6.42119 53.7581 2.70876 -8.99214 TIMING: 41424000 CPU: 26521.6, 0.00962454/step Wall: 26521.6, 0.00962454/step, 22.9278 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41424000 1854.1342 10359.0031 6875.1666 92.9924 -81564.6550 887.5270 0.0000 0.0000 24510.7133 -36985.1184 311.4853 -61495.8317 -36795.0276 310.5619 359.8599 384.5325 349503.4033 -3.6758 -2.4309 PRESSURE: 41424500 157.591 -205.752 36.4057 -205.752 75.0123 -66.0668 36.4057 -66.0668 -140.678 GPRESSURE: 41424500 3.16154 -120.457 -34.354 -29.4859 158.881 -105.283 153.765 -35.0061 -15.1469 PRESSAVG: 41424500 18.2168 24.8748 30.2581 24.8748 -4.0431 15.0093 30.2581 15.0093 0.444516 GPRESSAVG: 41424500 16.2803 25.3556 28.7611 23.2024 -4.72343 16.1255 29.6549 17.0425 -0.130101 TIMING: 41424500 CPU: 26526.5, 0.00970746/step Wall: 26526.5, 0.00970746/step, 23.124 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41424500 1963.1456 10368.1551 6884.7217 85.3457 -81164.6821 581.5909 0.0000 0.0000 24364.3479 -36917.3752 309.6253 -61281.7232 -36745.0743 310.4811 30.6416 48.9653 351755.4062 4.8727 3.8089 LDB: ============= START OF LOAD BALANCING ============== 26532.5 LDB: ============== END OF LOAD BALANCING =============== 26532.5 LDB: =============== DONE WITH MIGRATION ================ 26532.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26532.9 LDB: Largest compute 2465 load 0.048772 is 14.8% of average load 0.328638 LDB: Average compute 0.012443 is 3.8% of average load 0.328638 LDB: TIME 26532.9 LOAD: AVG 0.328638 MAX 0.352229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26532.9 LOAD: AVG 0.328638 MAX 0.352229 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26532.9 LOAD: AVG 0.328638 MAX 0.347832 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26532.9 LDB: =============== DONE WITH MIGRATION ================ 26532.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41425000 157.205 185.047 -57.6673 185.047 -114.974 105.527 -57.6673 105.527 -93.2322 GPRESSURE: 41425000 114.781 49.1553 -5.48611 51.1133 -110.243 3.19033 -45.2012 -92.9277 8.28147 PRESSAVG: 41425000 -63.8561 57.0066 -8.52955 57.0066 67.1275 -9.64748 -8.52955 -9.64748 -4.77507 GPRESSAVG: 41425000 -63.1154 56.2655 -8.28487 58.8772 67.3004 -10.0238 -11.3614 -9.65726 -3.46297 TIMING: 41425000 CPU: 26531.3, 0.00958691/step Wall: 26531.3, 0.00958691/step, 22.8355 hours remaining, 3920.648438 MB of memory 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 1892.8955 10453.3924 6864.5730 92.9789 -81377.2500 669.9930 0.0000 0.0000 24428.0537 -36975.3634 310.4349 -61403.4171 -36807.5245 310.6765 -17.0005 4.2732 350696.7903 -0.5012 0.2407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41425000 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: 41425500 -315.312 186.292 414.986 186.292 -269.303 -81.2576 414.986 -81.2576 -531.609 GPRESSURE: 41425500 -219.64 245.97 306.929 108.403 -200.072 22.0697 282.608 -24.0794 -623.801 PRESSAVG: 41425500 -32.0164 -41.5918 27.1868 -41.5918 59.9771 24.6129 27.1868 24.6129 -6.32582 GPRESSAVG: 41425500 -33.9127 -43.9708 26.8779 -41.369 62.5289 24.2229 29.8228 24.2364 -5.99134 TIMING: 41425500 CPU: 26536.1, 0.00974135/step Wall: 26536.1, 0.00974135/step, 23.202 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41425500 1955.0459 10389.2438 6874.5924 103.1696 -81533.2236 685.6603 0.0000 0.0000 24627.4283 -36898.0834 312.9686 -61525.5117 -36719.6729 311.3408 -372.0749 -347.8380 350248.2615 7.2116 7.5416 PRESSURE: 41426000 205.767 -111.14 161.639 -111.14 -258.503 17.5338 161.639 17.5338 26.3987 GPRESSURE: 41426000 169.212 -91.8134 82.1414 -15.7187 -154.003 97.3879 348.089 -45.5801 -23.0018 PRESSAVG: 41426000 -36.3595 -4.39809 -20.9757 -4.39809 -29.6831 -13.7378 -20.9757 -13.7378 3.63187 GPRESSAVG: 41426000 -34.6605 -3.47075 -20.4678 -3.3179 -31.1231 -14.917 -19.6593 -15.7117 3.83319 TIMING: 41426000 CPU: 26541, 0.00966309/step Wall: 26541, 0.00966309/step, 23.0143 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41426000 1848.2119 10409.5564 6864.8152 88.1881 -81190.4849 541.1035 0.0000 0.0000 24297.2227 -37141.3870 308.7723 -61438.6097 -36958.3202 310.4165 -8.7792 -2.5976 351414.4382 -20.8036 -20.6501 PRESSURE: 41426500 -136.706 76.0883 91.0061 76.0883 -225.797 159.801 91.0061 159.801 -165.008 GPRESSURE: 41426500 -263.999 -60.1842 108.665 150.976 -66.9832 223.032 319.305 -15.8412 -178.615 PRESSAVG: 41426500 -20.0405 11.5194 -36.0526 11.5194 74.9545 -40.3209 -36.0526 -40.3209 -3.26095 GPRESSAVG: 41426500 -19.8383 12.7495 -38.1614 12.8284 75.2115 -43.6073 -33.6429 -36.8096 -3.13874 TIMING: 41426500 CPU: 26545.8, 0.00970524/step Wall: 26545.8, 0.00970524/step, 23.1133 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41426500 1942.0270 10489.5741 6836.3442 92.8765 -81416.1965 539.3000 0.0000 0.0000 24178.2289 -37337.8458 307.2601 -61516.0747 -37175.2840 309.3035 -175.8369 -169.8656 350776.9667 17.2177 17.4115 LDB: ============= START OF LOAD BALANCING ============== 26548 LDB: ============== END OF LOAD BALANCING =============== 26548 LDB: =============== DONE WITH MIGRATION ================ 26548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26548.4 LDB: Largest compute 109 load 0.042860 is 13.0% of average load 0.329588 LDB: Average compute 0.012456 is 3.8% of average load 0.329588 LDB: TIME 26548.4 LOAD: AVG 0.329588 MAX 0.354693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26548.4 LOAD: AVG 0.329588 MAX 0.354693 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26548.4 LOAD: AVG 0.329588 MAX 0.348838 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26548.4 LDB: =============== DONE WITH MIGRATION ================ 26548.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41427000 100.028 113.078 -189.095 113.078 -164.64 -234.285 -189.095 -234.285 -284.703 GPRESSURE: 41427000 89.0043 62.4212 -264.935 48.001 -130.394 -296.379 -45.2597 -204.179 -237.579 PRESSAVG: 41427000 -44.6515 61.3042 6.39481 61.3042 21.8917 -1.93688 6.39481 -1.93688 4.63846 GPRESSAVG: 41427000 -44.7974 58.9427 6.44848 59.8927 22.5007 -1.25913 6.59109 -2.52672 5.33336 TIMING: 41427000 CPU: 26550.7, 0.00969601/step Wall: 26550.7, 0.00969601/step, 23.09 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41427000 1917.8819 10314.3209 6944.4209 79.9619 -81745.7834 702.7483 0.0000 0.0000 24162.0790 -37624.3705 307.0548 -61786.4495 -37449.8982 308.4099 -116.4384 -92.9897 350604.3994 -6.0404 -5.6544 PRESSURE: 41427500 261.806 516.346 -27.7979 516.346 -80.9706 -120.387 -27.7979 -120.387 132.989 GPRESSURE: 41427500 211.653 299.304 -84.9539 493.407 91.9247 -66.86 45.0921 146.512 26.6946 PRESSAVG: 41427500 -28.4992 5.92478 58.288 5.92478 65.6584 -26.0537 58.288 -26.0537 22.3695 GPRESSAVG: 41427500 -27.9774 6.17938 58.3437 4.52452 66.3332 -27.5322 59.8389 -25.9925 20.6422 TIMING: 41427500 CPU: 26555.5, 0.0096225/step Wall: 26555.5, 0.0096225/step, 22.9136 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41427500 1871.5841 10386.8060 6905.4009 90.6213 -81465.9682 709.6049 0.0000 0.0000 24368.3133 -37133.6377 309.6757 -61501.9510 -36954.7867 308.8925 104.6084 110.0907 350585.8338 19.8429 19.6660 PRESSURE: 41428000 76.8427 110.604 -102.652 110.604 175.618 173.114 -102.652 173.114 954.264 GPRESSURE: 41428000 101.119 25.8778 29.3566 56.4645 199.708 208.628 -44.7194 135.868 879.091 PRESSAVG: 41428000 -59.1516 20.9544 41.7971 20.9544 36.9266 49.9162 41.7971 49.9162 30.3585 GPRESSAVG: 41428000 -59.6218 23.5428 42.4709 24.126 36.3186 50.9653 38.0114 51.5507 29.6701 TIMING: 41428000 CPU: 26560.3, 0.00959668/step Wall: 26560.3, 0.00959668/step, 22.8508 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41428000 1878.1734 10378.7578 6848.5162 93.7292 -81757.1015 807.1120 0.0000 0.0000 24603.7501 -37147.0629 312.6677 -61750.8129 -36968.3370 310.5512 402.2416 393.3061 349147.7045 2.7112 2.1223 LDB: ============= START OF LOAD BALANCING ============== 26563.4 LDB: ============== END OF LOAD BALANCING =============== 26563.4 LDB: =============== DONE WITH MIGRATION ================ 26563.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26563.8 LDB: Largest compute 2466 load 0.043865 is 13.3% of average load 0.328845 LDB: Average compute 0.012475 is 3.8% of average load 0.328845 LDB: TIME 26563.8 LOAD: AVG 0.328845 MAX 0.354888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26563.8 LOAD: AVG 0.328845 MAX 0.354888 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26563.8 LOAD: AVG 0.328845 MAX 0.348241 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26563.8 LDB: =============== DONE WITH MIGRATION ================ 26563.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41428500 509.085 501.853 303.543 501.853 282.999 260.602 303.543 260.602 279.56 GPRESSURE: 41428500 664.056 375.396 357.503 429.054 377.316 177.082 251.727 131.957 189.264 PRESSAVG: 41428500 -17.3236 0.326946 33.5447 0.326946 11.9173 26.6104 33.5447 26.6104 -6.69346 GPRESSAVG: 41428500 -15.6544 0.905325 34.3658 0.586781 14.0886 23.836 34.0856 28.1144 -7.60468 TIMING: 41428500 CPU: 26565.1, 0.00960821/step Wall: 26565.1, 0.00960821/step, 22.8769 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41428500 1889.6049 10391.3028 6848.8840 95.9940 -81993.3161 963.7519 0.0000 0.0000 24507.2230 -37296.5554 311.4410 -61803.7784 -37106.2802 309.1816 357.2149 410.2118 350794.6479 -4.0333 -3.0568 PRESSURE: 41429000 -600.806 77.2273 -21.4195 77.2273 -126.972 28.7935 -21.4195 28.7935 -540.259 GPRESSURE: 41429000 -621.979 189.982 -10.0312 89.5931 -91.4772 -23.1509 -179.493 139.718 -512.82 PRESSAVG: 41429000 -30.9556 -46.9827 20.0946 -46.9827 85.8739 1.72375 20.0946 1.72375 -6.90076 GPRESSAVG: 41429000 -32.5424 -46.7977 16.7711 -48.1773 87.9092 2.97968 20.1174 -0.203426 -6.54025 TIMING: 41429000 CPU: 26569.9, 0.00960237/step Wall: 26569.9, 0.00960237/step, 22.8616 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41429000 1929.4753 10458.6980 6839.3133 83.0595 -81541.3191 616.8585 0.0000 0.0000 24468.3470 -37145.5674 310.9469 -61613.9144 -36965.4369 309.2900 -422.6790 -408.7588 350936.4331 16.0058 16.2755 PRESSURE: 41429500 354.694 207.811 6.59418 207.811 103.398 -308.976 6.59418 -308.976 581.322 GPRESSURE: 41429500 442.436 163.964 -48.4195 253.722 144.228 -137.432 -177.581 -150.833 501.137 PRESSAVG: 41429500 45.4198 -50.5253 -23.8436 -50.5253 -40.9937 26.2039 -23.8436 26.2039 -8.27962 GPRESSAVG: 41429500 45.4777 -51.8765 -22.348 -51.1134 -40.8363 26.7098 -24.0157 27.8814 -10.1925 TIMING: 41429500 CPU: 26574.7, 0.00966261/step Wall: 26574.7, 0.00966261/step, 23.0037 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41429500 1804.5590 10589.7235 6821.5780 98.6384 -81549.4922 716.3208 0.0000 0.0000 24487.9667 -37030.7058 311.1963 -61518.6725 -36850.2576 310.2644 346.4710 362.6003 351225.5143 -1.2845 -1.8504 LDB: ============= START OF LOAD BALANCING ============== 26578.9 LDB: ============== END OF LOAD BALANCING =============== 26578.9 LDB: =============== DONE WITH MIGRATION ================ 26578.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26579.2 LDB: Largest compute 2466 load 0.042453 is 12.9% of average load 0.330298 LDB: Average compute 0.012447 is 3.8% of average load 0.330298 LDB: TIME 26579.2 LOAD: AVG 0.330298 MAX 0.351965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26579.2 LOAD: AVG 0.330298 MAX 0.351965 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26579.3 LOAD: AVG 0.330298 MAX 0.348585 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26579.3 LDB: =============== DONE WITH MIGRATION ================ 26579.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41430000 537.039 142.521 -29.7053 142.521 -14.5124 81.4886 -29.7053 81.4886 666.249 GPRESSURE: 41430000 355.741 231.309 61.1646 -96.44 121.646 81.7372 -44.3034 154.516 791.086 PRESSAVG: 41430000 -48.3035 -2.80018 14.1687 -2.80018 65.6699 15.6072 14.1687 15.6072 5.48804 GPRESSAVG: 41430000 -48.6085 -1.46509 13.5649 -2.13049 64.3719 14.8752 14.1035 16.721 4.82871 TIMING: 41430000 CPU: 26579.6, 0.00970422/step Wall: 26579.6, 0.00970422/step, 23.1014 hours remaining, 3920.648438 MB of memory 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 1885.0457 10366.6204 6870.2723 94.6381 -81234.1616 559.6269 0.0000 0.0000 24562.1460 -36895.8121 312.1389 -61457.9582 -36722.3287 310.6830 396.2586 422.8243 350542.4645 7.6182 6.8640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41430000 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: 41430500 -558.585 -122.975 117.175 -122.975 -264.515 84.1708 117.175 84.1708 247.119 GPRESSURE: 41430500 -488.9 -123.049 114.521 43.4982 -116.122 85.1266 130.452 -55.4778 136.879 PRESSAVG: 41430500 -18.097 -31.1678 -30.1015 -31.1678 11.1706 31.4116 -30.1015 31.4116 -6.30205 GPRESSAVG: 41430500 -18.1638 -30.6227 -30.2189 -30.8528 10.8786 31.9869 -29.9097 31.0431 -6.17236 TIMING: 41430500 CPU: 26584.5, 0.00982472/step Wall: 26584.5, 0.00982472/step, 23.3869 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41430500 1914.1816 10463.3109 6856.2657 102.5037 -81324.0898 624.4817 0.0000 0.0000 24339.7643 -37023.5819 309.3129 -61363.3462 -36844.5686 310.6011 -191.9938 -156.0477 350982.9284 -4.4095 -4.4859 PRESSURE: 41431000 -311.481 -89.8554 -118.836 -89.8554 422.883 5.58491 -118.836 5.58491 394.306 GPRESSURE: 41431000 -209.839 144.089 -22.8843 -83.4768 472.36 79.3788 -107.779 104.931 312.736 PRESSAVG: 41431000 -107.113 8.8099 -60.0893 8.8099 84.3742 -41.7134 -60.0893 -41.7134 29.5876 GPRESSAVG: 41431000 -108.268 9.52028 -58.8868 8.1573 84.7607 -41.7358 -59.7458 -42.7644 30.2741 TIMING: 41431000 CPU: 26589.3, 0.00965708/step Wall: 26589.3, 0.00965708/step, 22.9865 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41431000 1890.0170 10520.7692 6810.8110 105.5232 -81365.1245 698.6212 0.0000 0.0000 24439.3743 -36900.0086 310.5787 -61339.3829 -36718.8921 311.1844 168.5696 191.7526 349642.3755 2.2828 2.2555 LDB: ============= START OF LOAD BALANCING ============== 26594.4 LDB: ============== END OF LOAD BALANCING =============== 26594.4 LDB: =============== DONE WITH MIGRATION ================ 26594.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26594.8 LDB: Largest compute 2466 load 0.046064 is 14.0% of average load 0.330161 LDB: Average compute 0.012384 is 3.8% of average load 0.330161 LDB: TIME 26594.8 LOAD: AVG 0.330161 MAX 0.36648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26594.8 LOAD: AVG 0.330161 MAX 0.36648 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26594.8 LOAD: AVG 0.330161 MAX 0.349605 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26594.8 LDB: =============== DONE WITH MIGRATION ================ 26594.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41431500 -245.408 -99.7439 337.38 -99.7439 80.5961 260.971 337.38 260.971 294.75 GPRESSURE: 41431500 -223.685 -118.238 301.207 -100.417 132.638 294.038 275.109 283.073 249.876 PRESSAVG: 41431500 -73.9264 47.1087 -23.2485 47.1087 101.287 -24.7248 -23.2485 -24.7248 -22.0981 GPRESSAVG: 41431500 -72.8009 47.5023 -25.5395 47.6586 101.337 -23.0514 -23.036 -24.4846 -22.4768 TIMING: 41431500 CPU: 26594.1, 0.00965041/step Wall: 26594.1, 0.00965041/step, 22.9693 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41431500 1884.6174 10400.2938 6836.3166 75.1206 -81274.4317 720.8574 0.0000 0.0000 24272.2091 -37085.0167 308.4544 -61357.2258 -36915.3699 309.6071 43.3130 52.9430 350832.5118 1.7542 2.0198 PRESSURE: 41432000 -130.944 286.372 126.23 286.372 -134.969 -141.086 126.23 -141.086 562.96 GPRESSURE: 41432000 -64.7397 178.608 192.018 353.194 -47.3948 -79.2544 -89.3407 -283.51 482.267 PRESSAVG: 41432000 -6.36091 61.2333 27.7324 61.2333 40.0967 -29.6659 27.7324 -29.6659 28.0496 GPRESSAVG: 41432000 -4.66857 60.7705 28.4147 62.3204 39.6246 -28.1697 29.5324 -28.7406 28.9152 TIMING: 41432000 CPU: 26599, 0.00970754/step Wall: 26599, 0.00970754/step, 23.1039 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41432000 1929.6775 10509.8722 6831.4876 85.7571 -81401.4126 583.1896 0.0000 0.0000 24346.0731 -37115.3555 309.3931 -61461.4286 -36939.1763 309.9724 99.0158 123.3774 349472.8459 20.5951 21.2904 PRESSURE: 41432500 -579.97 191.011 37.4772 191.011 -363.899 -239.829 37.4772 -239.829 -336.558 GPRESSURE: 41432500 -533.261 297.359 82.1544 310.031 -297.976 -299.336 22.1732 -270.629 -374.52 PRESSAVG: 41432500 -30.8439 24.6999 43.3215 24.6999 66.8087 -21.5636 43.3215 -21.5636 19.0394 GPRESSAVG: 41432500 -31.2094 28.5454 46.4586 24.7508 66.5677 -21.4294 40.2349 -19.4195 19.2245 TIMING: 41432500 CPU: 26603.8, 0.00971083/step Wall: 26603.8, 0.00971084/step, 23.1104 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41432500 1971.1188 10404.6774 6845.8544 87.2009 -81486.5071 560.7026 0.0000 0.0000 24382.0579 -37234.8951 309.8504 -61616.9530 -37051.7846 309.9859 -426.8091 -401.9188 350239.7131 18.3347 18.1943 LDB: ============= START OF LOAD BALANCING ============== 26609.9 LDB: ============== END OF LOAD BALANCING =============== 26609.9 LDB: =============== DONE WITH MIGRATION ================ 26609.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26610.3 LDB: Largest compute 276 load 0.041558 is 12.7% of average load 0.327433 LDB: Average compute 0.012374 is 3.8% of average load 0.327433 LDB: TIME 26610.3 LOAD: AVG 0.327433 MAX 0.351789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26610.3 LOAD: AVG 0.327433 MAX 0.351789 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26610.3 LOAD: AVG 0.327433 MAX 0.346689 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26610.3 LDB: =============== DONE WITH MIGRATION ================ 26610.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41433000 133.033 232.746 -80.6834 232.746 -232.935 -164.037 -80.6834 -164.037 240.875 GPRESSURE: 41433000 165.851 407.032 -30.3123 370.161 -192.9 -77.1099 -95.4862 -211.894 229.227 PRESSAVG: 41433000 -83.0016 34.6981 -43.4545 34.6981 66.2892 89.4762 -43.4545 89.4762 -9.6862 GPRESSAVG: 41433000 -82.0233 34.1383 -44.9308 36.1917 65.7879 87.8837 -44.3125 88.8162 -9.16011 TIMING: 41433000 CPU: 26608.7, 0.00969269/step Wall: 26608.7, 0.00969269/step, 23.0659 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41433000 1902.4727 10347.1894 6843.9178 93.6664 -81342.8383 658.5069 0.0000 0.0000 24438.0955 -37058.9896 310.5625 -61497.0851 -36877.8316 309.5983 46.9911 67.3927 351744.6287 -8.7995 -8.4652 PRESSURE: 41433500 -269.307 110.857 -18.8033 110.857 199.315 -49.7615 -18.8033 -49.7615 -195.25 GPRESSURE: 41433500 -177.068 141.259 -184.43 287.88 298.335 -104.715 48.2435 -35.3104 -316.906 PRESSAVG: 41433500 -73.078 -23.8115 47.2906 -23.8115 53.7 7.56434 47.2906 7.56434 6.83273 GPRESSAVG: 41433500 -71.218 -25.3144 45.5418 -24.2336 54.4974 8.90987 47.9031 7.42222 5.67241 TIMING: 41433500 CPU: 26613.5, 0.0096707/step Wall: 26613.5, 0.0096707/step, 23.0122 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41433500 1844.2445 10468.6970 6842.3052 95.6985 -81256.3648 587.0214 0.0000 0.0000 24274.0428 -37144.3554 308.4777 -61418.3982 -36961.4169 310.0800 -88.4138 -65.2128 350105.3345 -4.1818 -3.6827 PRESSURE: 41434000 453.894 245.341 -65.5703 245.341 -31.6796 113.126 -65.5703 113.126 119.012 GPRESSURE: 41434000 325.278 169.757 -18.8427 138.03 31.921 120.601 58.4402 8.09651 199.476 PRESSAVG: 41434000 -1.58728 -54.2855 18.9023 -54.2855 23.4072 -1.49974 18.9023 -1.49974 8.02384 GPRESSAVG: 41434000 -2.23488 -54.5103 17.3616 -53.7576 23.8303 -0.184973 19.174 -4.21296 11.613 TIMING: 41434000 CPU: 26618.4, 0.00972133/step Wall: 26618.4, 0.00972133/step, 23.1314 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41434000 1954.5922 10553.3056 6813.3687 75.2140 -81581.7593 789.0321 0.0000 0.0000 24158.8916 -37237.3551 307.0143 -61396.2468 -37058.3347 309.5041 180.4086 185.5586 348312.5515 9.9479 11.0695 PRESSURE: 41434500 -44.8742 -295.402 253.047 -295.402 262.577 121.479 253.047 121.479 -126.849 GPRESSURE: 41434500 -5.53699 -312.131 280.65 -218.196 214.363 183.425 225.931 84.901 -43.6535 PRESSAVG: 41434500 -12.7004 -0.327187 6.95439 -0.327187 3.61989 46.5231 6.95439 46.5231 29.162 GPRESSAVG: 41434500 -11.3564 -0.576379 6.42727 -0.529589 4.31256 45.3386 8.88186 47.854 26.7794 TIMING: 41434500 CPU: 26623.3, 0.00975246/step Wall: 26623.3, 0.00975246/step, 23.2041 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41434500 1896.1211 10318.6057 6829.5022 85.4448 -81575.0425 717.2073 0.0000 0.0000 24354.1364 -37374.0251 309.4955 -61728.1615 -37198.5407 309.0216 30.2844 55.0574 350559.3434 6.6938 6.5785 LDB: ============= START OF LOAD BALANCING ============== 26625.5 LDB: ============== END OF LOAD BALANCING =============== 26625.5 LDB: =============== DONE WITH MIGRATION ================ 26625.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26625.9 LDB: Largest compute 2466 load 0.043023 is 13.0% of average load 0.329695 LDB: Average compute 0.012441 is 3.8% of average load 0.329695 LDB: TIME 26625.9 LOAD: AVG 0.329695 MAX 0.363522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26625.9 LOAD: AVG 0.329695 MAX 0.363522 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26625.9 LOAD: AVG 0.329695 MAX 0.34895 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26625.9 LDB: =============== DONE WITH MIGRATION ================ 26625.9 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 40.3698 -328.296 129.913 -328.296 74.4731 308.977 129.913 308.977 -63.1556 GPRESSURE: 41435000 6.83703 -394.696 75.6511 -315.081 130.009 209.406 307.978 168.849 -15.9475 PRESSAVG: 41435000 -59.0924 -53.6864 7.23847 -53.6864 19.3304 51.0336 7.23847 51.0336 -37.2119 GPRESSAVG: 41435000 -60.3519 -52.8521 6.84063 -55.8738 19.3886 52.3383 7.83881 49.8873 -35.4375 TIMING: 41435000 CPU: 26628.1, 0.00968728/step Wall: 26628.1, 0.00968728/step, 23.0477 hours remaining, 3920.648438 MB of memory 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 1881.3878 10434.0274 6848.9988 93.6966 -81521.2104 729.2068 0.0000 0.0000 24487.0289 -37046.8642 311.1844 -61533.8931 -36861.8949 309.4364 17.2291 40.2997 350551.3655 -25.6580 -25.4669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41435000 PRESSURE: 41435500 -75.6887 108.214 125.479 108.214 -364.863 202.496 125.479 202.496 -451.805 GPRESSURE: 41435500 -59.757 206.545 70.1312 -7.09028 -306.762 217.495 140.297 382.621 -425.422 PRESSAVG: 41435500 -14.7252 -14.1384 25.6458 -14.1384 8.85687 77.5281 25.6458 77.5281 24.7044 GPRESSAVG: 41435500 -11.1342 -13.9762 27.2072 -13.6985 9.33963 77.1469 23.5276 78.8721 22.7949 TIMING: 41435500 CPU: 26632.9, 0.00965347/step Wall: 26632.9, 0.00965346/step, 22.9659 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41435500 1961.3721 10493.2428 6845.2894 86.0202 -81531.3236 748.5164 0.0000 0.0000 24360.4641 -37036.4187 309.5759 -61396.8828 -36857.4906 310.2960 -297.4521 -263.9803 349291.0152 6.2787 7.0001 PRESSURE: 41436000 -519.888 -28.6354 -130.318 -28.6354 25.352 -140.641 -130.318 -140.641 202.956 GPRESSURE: 41436000 -571.103 -48.6963 -271.45 115.351 187.288 -161.095 -48.9722 77.2965 186.138 PRESSAVG: 41436000 -29.5705 54.6839 39.0672 54.6839 39.0101 66.6241 39.0672 66.6241 8.6749 GPRESSAVG: 41436000 -30.5955 56.8524 37.465 53.9002 39.0217 67.5432 41.0187 65.349 9.49643 TIMING: 41436000 CPU: 26637.8, 0.00962908/step Wall: 26637.8, 0.00962909/step, 22.9065 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41436000 1920.6829 10408.1832 6921.0736 89.9125 -80829.3719 362.9253 0.0000 0.0000 24421.4337 -36705.1607 310.3508 -61126.5944 -36522.1463 310.4309 -97.1934 -65.8922 349750.0938 6.0382 5.9742 LDB: ============= START OF LOAD BALANCING ============== 26640.9 LDB: ============== END OF LOAD BALANCING =============== 26640.9 LDB: =============== DONE WITH MIGRATION ================ 26640.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26641.3 LDB: Largest compute 2465 load 0.043320 is 13.1% of average load 0.330927 LDB: Average compute 0.012475 is 3.8% of average load 0.330927 LDB: TIME 26641.3 LOAD: AVG 0.330927 MAX 0.356319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26641.3 LOAD: AVG 0.330927 MAX 0.356319 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26641.3 LOAD: AVG 0.330927 MAX 0.350476 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26641.3 LDB: =============== DONE WITH MIGRATION ================ 26641.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41436500 -23.6734 110.616 166.607 110.616 -54.8566 172.248 166.607 172.248 711.413 GPRESSURE: 41436500 -5.72237 146.66 162.389 -29.5489 -63.0299 45.2734 202.229 153.97 684.374 PRESSAVG: 41436500 -40.6168 -32.211 -39.5862 -32.211 26.4442 53.445 -39.5862 53.445 14.8515 GPRESSAVG: 41436500 -41.8823 -33.7061 -38.1365 -32.1768 25.6702 52.5599 -41.831 52.0074 14.8044 TIMING: 41436500 CPU: 26642.6, 0.0096332/step Wall: 26642.6, 0.0096332/step, 22.915 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41436500 1921.6075 10364.3760 6879.7824 99.2461 -81425.3538 611.5712 0.0000 0.0000 24405.0571 -37143.7135 310.1426 -61548.7706 -36967.6274 310.3300 210.9609 205.2072 350349.1563 0.2263 -0.4693 PRESSURE: 41437000 -144.258 -55.3982 113.463 -55.3982 98.4085 78.886 113.463 78.886 -99.1499 GPRESSURE: 41437000 -205.623 -65.4423 118.878 -221.73 138.355 161.861 69.637 226.754 -69.0524 PRESSAVG: 41437000 15.1308 3.62363 -43.421 3.62363 -41.5813 44.4607 -43.421 44.4607 0.832134 GPRESSAVG: 41437000 15.5085 4.04851 -45.005 5.41741 -41.4369 43.1128 -41.4429 45.1076 2.50962 TIMING: 41437000 CPU: 26647.4, 0.00963921/step Wall: 26647.4, 0.00963921/step, 22.9279 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41437000 1920.4584 10436.3249 6926.7049 96.8921 -81187.2224 458.2946 0.0000 0.0000 24367.4182 -36981.1293 309.6643 -61348.5475 -36811.2136 309.7667 -48.3330 -45.4402 349482.1090 -8.5394 -7.8063 PRESSURE: 41437500 -333.387 -23.6063 9.38232 -23.6063 -243.371 -262.547 9.38232 -262.547 87.7792 GPRESSURE: 41437500 -252.61 -42.9876 112.238 -110.205 -214.315 -286.539 -20.689 -366.958 86.351 PRESSAVG: 41437500 -10.184 -18.6603 11.877 -18.6603 17.9435 -25.9835 11.877 -25.9835 0.58116 GPRESSAVG: 41437500 -9.96152 -18.4655 11.7847 -18.2794 20.5802 -25.5137 11.5706 -27.7022 -0.841373 TIMING: 41437500 CPU: 26652.2, 0.00966281/step Wall: 26652.2, 0.00966281/step, 22.9827 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41437500 1899.1502 10401.8981 6848.9418 75.7856 -81298.5791 554.7620 0.0000 0.0000 24492.1651 -37025.8763 311.2496 -61518.0414 -36838.9947 310.8239 -162.9930 -126.8581 349997.6736 2.7802 3.2591 LDB: ============= START OF LOAD BALANCING ============== 26656.3 LDB: ============== END OF LOAD BALANCING =============== 26656.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26656.3 LDB: ============= START OF LOAD BALANCING ============== 26656.7 LDB: Largest compute 2514 load 0.043676 is 13.3% of average load 0.327679 LDB: Average compute 0.012428 is 3.8% of average load 0.327679 LDB: TIME 26656.7 LOAD: AVG 0.327679 MAX 0.350558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26656.7 LOAD: AVG 0.327679 MAX 0.350558 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26656.7 LOAD: AVG 0.327679 MAX 0.347169 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26656.7 LDB: =============== DONE WITH MIGRATION ================ 26656.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41438000 394.127 75.6215 158.62 75.6215 462.311 -96.6221 158.62 -96.6221 782.837 GPRESSURE: 41438000 537.358 53.2121 84.8205 34.4871 437.594 -101.603 205.922 18.0638 775.738 PRESSAVG: 41438000 -40.4285 4.47693 11.9688 4.47693 41.6673 4.75382 11.9688 4.75382 6.09774 GPRESSAVG: 41438000 -43.558 3.34069 12.1729 5.93353 41.1556 5.55689 13.3085 5.4135 6.32838 TIMING: 41438000 CPU: 26657, 0.0096609/step Wall: 26657, 0.0096609/step, 22.9768 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41438000 1887.7389 10463.3306 6897.3233 92.3038 -81580.2441 753.8213 0.0000 0.0000 24348.0400 -37137.6861 309.4181 -61485.7261 -36964.0712 310.0357 546.4250 583.5633 348778.7388 2.4455 1.3087 PRESSURE: 41438500 -209.086 -137.067 -403.282 -137.067 -184.83 126.341 -403.282 126.341 -610.725 GPRESSURE: 41438500 -389.426 149.124 -362.132 -176.097 -159.875 63.2867 -256.004 152.115 -391.051 PRESSAVG: 41438500 0.466854 1.65151 -1.91215 1.65151 -6.05291 19.8118 -1.91215 19.8118 36.6431 GPRESSAVG: 41438500 1.49246 2.39416 -2.09233 2.86706 -5.25223 16.7289 0.499372 19.839 36.3648 TIMING: 41438500 CPU: 26661.9, 0.00966872/step Wall: 26661.9, 0.00966872/step, 22.9941 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41438500 1980.6989 10552.5991 6894.1256 87.0513 -81036.5354 381.3262 0.0000 0.0000 24372.3927 -36768.3418 309.7275 -61140.7344 -36596.4811 310.9939 -334.8804 -313.4508 350733.1843 10.3524 10.8683 PRESSURE: 41439000 -270.698 -440.19 -176.684 -440.19 -288.383 -222.45 -176.684 -222.45 44.7561 GPRESSURE: 41439000 -154.004 -368.972 -345.306 -501.344 -441.465 -105.054 47.713 -175.078 160.919 PRESSAVG: 41439000 10.9335 -4.96837 -34.9237 -4.96837 56.206 -23.8043 -34.9237 -23.8043 24.4181 GPRESSAVG: 41439000 12.4935 -5.94832 -34.1828 -5.45693 54.9779 -22.1755 -36.0873 -22.0528 22.7109 TIMING: 41439000 CPU: 26666.7, 0.00964331/step Wall: 26666.7, 0.00964331/step, 22.9323 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41439000 1926.1514 10544.4195 6819.2460 96.6426 -81144.3802 555.2327 0.0000 0.0000 24358.9441 -36843.7439 309.5566 -61202.6880 -36664.4593 311.7836 -171.4418 -144.8501 350329.4096 30.5192 30.0608 LDB: ============= START OF LOAD BALANCING ============== 26671.8 LDB: ============== END OF LOAD BALANCING =============== 26671.8 LDB: =============== DONE WITH MIGRATION ================ 26671.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26672.2 LDB: Largest compute 2465 load 0.047333 is 14.3% of average load 0.330870 LDB: Average compute 0.012471 is 3.8% of average load 0.330870 LDB: TIME 26672.2 LOAD: AVG 0.33087 MAX 0.353575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3920.65 MB LDB: TIME 26672.2 LOAD: AVG 0.33087 MAX 0.353575 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: TIME 26672.2 LOAD: AVG 0.33087 MAX 0.349453 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3920.65 MB LDB: ============== END OF LOAD BALANCING =============== 26672.2 LDB: =============== DONE WITH MIGRATION ================ 26672.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41439500 96.1104 236.177 -109.217 236.177 11.3875 -385.55 -109.217 -385.55 -173.086 GPRESSURE: 41439500 199.922 280.766 -0.524668 211.383 -80.3437 -356.03 -106.628 -417.081 -166.287 PRESSAVG: 41439500 25.7948 -16.3521 -3.79064 -16.3521 -20.4857 -19.3261 -3.79064 -19.3261 5.91506 GPRESSAVG: 41439500 25.3587 -17.9445 -4.81052 -14.3677 -19.7708 -18.3404 -2.94592 -20.7686 6.47892 TIMING: 41439500 CPU: 26671.5, 0.00964533/step Wall: 26671.5, 0.00964533/step, 22.9358 hours remaining, 3920.648438 MB of memory in use. ENERGY: 41439500 1876.0756 10466.6361 6869.0911 80.5380 -81436.9337 462.5508 0.0000 0.0000 24558.5975 -37123.4447 312.0939 -61682.0422 -36945.2503 311.1974 -21.8629 -15.5696 349712.7838 3.7414 4.0223 PRESSURE: 41440000 -175.423 -5.31737 276.598 -5.31737 133.224 233.388 276.598 233.388 15.3 GPRESSURE: 41440000 -94.1048 -28.7523 292.853 -60.8196 -1.08524 339.313 250.377 237.5 56.8594 PRESSAVG: 41440000 7.78858 -10.358 19.584 -10.358 17.5308 -31.9011 19.584 -31.9011 -10.1106 GPRESSAVG: 41440000 8.8006 -10.8377 20.1725 -10.9183 16.3117 -29.6469 18.401 -30.392 -10.0967 TIMING: 41440000 CPU: 26676.3, 0.00964222/step Wall: 26676.3, 0.00964222/step, 22.9271 hours remaining, 3926.648438 MB of memory 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 2005.2209 10422.9409 6871.4893 82.1931 -81398.0525 503.7120 0.0000 0.0000 24415.7711 -37096.7252 310.2788 -61512.4963 -36923.4817 311.1858 -8.9663 -12.7769 348407.1575 5.0696 5.0052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41440000 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: 41440500 -236.538 -93.1229 91.4431 -93.1229 617.015 61.7762 91.4431 61.7762 819.821 GPRESSURE: 41440500 -90.9884 -354.508 28.182 -238.506 645.701 33.869 10.7571 155.146 661.665 PRESSAVG: 41440500 19.7306 -20.4307 -7.67036 -20.4307 -12.3285 20.1521 -7.67036 20.1521 32.0306 GPRESSAVG: 41440500 19.2748 -19.9947 -8.40231 -21.6262 -12.3199 20.1656 -7.68756 19.8451 31.6165 TIMING: 41440500 CPU: 26681.2, 0.00971953/step Wall: 26681.2, 0.00971953/step, 23.1095 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41440500 1880.4408 10430.6075 6832.4897 86.9785 -81287.5989 571.5571 0.0000 0.0000 24330.4372 -37155.0882 309.1944 -61485.5254 -36967.9064 310.0589 400.0996 405.4592 350551.3345 13.1443 12.8571 LDB: ============= START OF LOAD BALANCING ============== 26687.3 LDB: ============== END OF LOAD BALANCING =============== 26687.3 LDB: =============== DONE WITH MIGRATION ================ 26687.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26687.7 LDB: Largest compute 2465 load 0.043556 is 13.2% of average load 0.330394 LDB: Average compute 0.012474 is 3.8% of average load 0.330394 LDB: TIME 26687.7 LOAD: AVG 0.330394 MAX 0.352039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26687.7 LOAD: AVG 0.330394 MAX 0.352039 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26687.7 LOAD: AVG 0.330394 MAX 0.349686 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26687.7 LDB: =============== DONE WITH MIGRATION ================ 26687.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41441000 46.228 238.723 22.5198 238.723 246.42 -330.676 22.5198 -330.676 -128.907 GPRESSURE: 41441000 114.506 320.837 -39.7316 136.446 126.834 -218.95 128.23 -385.705 -20.4532 PRESSAVG: 41441000 -0.987607 5.05314 -27.3544 5.05314 27.7791 -34.5644 -27.3544 -34.5644 21.3389 GPRESSAVG: 41441000 0.259653 5.50813 -27.3852 4.32991 28.4317 -34.0944 -26.0448 -36.1281 20.0832 TIMING: 41441000 CPU: 26686.1, 0.00974166/step Wall: 26686.1, 0.00974166/step, 23.1608 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41441000 1942.2633 10443.2761 6808.8435 84.1924 -81684.2765 656.5235 0.0000 0.0000 24411.7981 -37337.3796 310.2283 -61749.1777 -37144.1287 310.7192 54.5803 73.6288 349498.8495 16.0434 16.2582 PRESSURE: 41441500 543.067 -41.8125 94.5339 -41.8125 -545.843 172.97 94.5339 172.97 -297.289 GPRESSURE: 41441500 330.653 -120.316 263.84 -121.66 -385.547 288.765 10.6876 133.435 -203.367 PRESSAVG: 41441500 -15.8568 -37.5179 -20.5109 -37.5179 -40.408 -34.7458 -20.5109 -34.7458 25.1625 GPRESSAVG: 41441500 -14.6605 -38.9379 -18.6989 -37.6325 -39.3116 -36.9444 -19.4537 -32.0891 25.5024 TIMING: 41441500 CPU: 26690.9, 0.00969725/step Wall: 26690.9, 0.00969726/step, 23.0539 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41441500 1923.3801 10556.2213 6925.4344 90.0323 -81555.2666 586.2202 0.0000 0.0000 24346.3837 -37127.5946 309.3970 -61473.9784 -36959.2899 309.2770 -100.0216 -86.0874 350502.4065 -10.3674 -9.4899 PRESSURE: 41442000 -138.219 -117.991 -196.165 -117.991 -371.362 -224.96 -196.165 -224.96 161.701 GPRESSURE: 41442000 -162.372 -31.4707 -107.725 -137.432 -376.642 -284.163 55.7423 -220.15 239.636 PRESSAVG: 41442000 -7.35023 -18.2109 69.3354 -18.2109 -46.8238 -10.0523 69.3354 -10.0523 1.53416 GPRESSAVG: 41442000 -7.44854 -16.6556 68.1984 -17.9081 -45.1533 -9.99872 69.0671 -13.6431 0.998921 TIMING: 41442000 CPU: 26695.8, 0.00966611/step Wall: 26695.8, 0.00966611/step, 22.9785 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41442000 1917.6349 10421.5707 6844.4067 92.6712 -81401.8893 779.6944 0.0000 0.0000 24171.0100 -37174.9013 307.1683 -61345.9113 -37000.5048 310.1657 -115.9599 -99.7928 350479.1692 -17.5466 -17.2010 PRESSURE: 41442500 -59.8516 127.612 251.554 127.612 206.97 48.0393 251.554 48.0393 207.28 GPRESSURE: 41442500 -6.22891 155.719 322.938 -172.24 256.679 -3.94563 187.682 228.566 165.945 PRESSAVG: 41442500 64.4108 4.3937 48.0442 4.3937 -40.4291 -40.3455 48.0442 -40.3455 1.20457 GPRESSAVG: 41442500 64.3202 5.361 48.7441 3.78201 -40.6377 -39.6295 48.832 -38.9519 1.82959 TIMING: 41442500 CPU: 26700.6, 0.00965761/step Wall: 26700.6, 0.0096576/step, 22.9569 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41442500 1940.4636 10352.1178 6863.0463 90.7117 -81574.1338 604.1475 0.0000 0.0000 24385.0654 -37338.5815 309.8886 -61723.6469 -37160.8958 309.9683 118.1329 138.7985 349412.7332 8.3954 8.5040 LDB: ============= START OF LOAD BALANCING ============== 26702.8 LDB: ============== END OF LOAD BALANCING =============== 26702.8 LDB: =============== DONE WITH MIGRATION ================ 26702.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26703.2 LDB: Largest compute 2465 load 0.044504 is 13.4% of average load 0.331559 LDB: Average compute 0.012488 is 3.8% of average load 0.331559 LDB: TIME 26703.2 LOAD: AVG 0.331559 MAX 0.356252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26703.2 LOAD: AVG 0.331559 MAX 0.356252 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26703.2 LOAD: AVG 0.331559 MAX 0.349041 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26703.2 LDB: =============== DONE WITH MIGRATION ================ 26703.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41443000 36.2228 301.215 242.083 301.215 -110.677 289.531 242.083 289.531 66.9251 GPRESSURE: 41443000 121.542 344.392 264.9 208.495 -155.426 131.344 297.492 328.888 77.5329 PRESSAVG: 41443000 -20.4542 17.9924 0.396316 17.9924 -43.4997 -5.65155 0.396316 -5.65155 -5.01481 GPRESSAVG: 41443000 -20.1396 18.9315 0.544229 19.8928 -44.1247 -4.3193 0.791229 -5.71506 -4.58978 TIMING: 41443000 CPU: 26705.4, 0.00967991/step Wall: 26705.4, 0.00967992/step, 23.0086 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41443000 1900.9918 10446.0453 6875.9630 87.1096 -81611.6027 677.8299 0.0000 0.0000 24354.8962 -37268.7669 309.5052 -61623.6631 -37107.0636 308.9617 -2.5097 14.5496 349759.1881 -22.9896 -22.9514 PRESSURE: 41443500 -584.216 -58.5373 -26.2187 -58.5373 -189.465 -190.513 -26.2187 -190.513 885.388 GPRESSURE: 41443500 -492.064 -154.48 153.642 -4.19471 -144.65 -122.434 -11.0202 -264.807 813.79 PRESSAVG: 41443500 -30.6783 -44.5619 -27.143 -44.5619 14.0995 52.224 -27.143 52.224 -9.81331 GPRESSAVG: 41443500 -30.9881 -45.3024 -27.4116 -44.2331 13.9059 53.6461 -27.8895 55.7215 -10.6041 TIMING: 41443500 CPU: 26710.3, 0.00967309/step Wall: 26710.3, 0.00967309/step, 22.9911 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41443500 1865.9872 10432.6811 6908.8358 87.8557 -81148.7328 530.8231 0.0000 0.0000 24188.0967 -37134.4532 307.3855 -61322.5499 -36963.1391 310.3405 37.2360 59.0255 351782.1262 -8.7974 -9.2288 PRESSURE: 41444000 -314.271 -164.799 151.927 -164.799 -652.857 -168.791 151.927 -168.791 -680.595 GPRESSURE: 41444000 -346.394 -215.958 166.826 53.9329 -687.98 -70.9259 47.6654 -185.056 -554.605 PRESSAVG: 41444000 26.6249 -34.9954 -20.7215 -34.9954 -24.2188 52.3413 -20.7215 52.3413 12.6425 GPRESSAVG: 41444000 24.8856 -35.2794 -21.7888 -36.2864 -22.2235 50.1233 -19.6236 54.1059 12.4915 TIMING: 41444000 CPU: 26715.1, 0.00963784/step Wall: 26715.1, 0.00963785/step, 22.9059 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41444000 1903.4981 10444.4508 6872.6500 99.1812 -81221.3983 503.6055 0.0000 0.0000 24239.8365 -37158.1760 308.0430 -61398.0125 -36969.9898 309.5021 -549.2410 -529.6595 350909.5204 5.0162 5.0512 LDB: ============= START OF LOAD BALANCING ============== 26718.2 LDB: ============== END OF LOAD BALANCING =============== 26718.2 LDB: =============== DONE WITH MIGRATION ================ 26718.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26718.6 LDB: Largest compute 111 load 0.042644 is 12.9% of average load 0.329412 LDB: Average compute 0.012396 is 3.8% of average load 0.329412 LDB: TIME 26718.6 LOAD: AVG 0.329412 MAX 0.355979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26718.6 LOAD: AVG 0.329412 MAX 0.355979 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26718.6 LOAD: AVG 0.329412 MAX 0.348091 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26718.6 LDB: =============== DONE WITH MIGRATION ================ 26718.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41444500 38.9926 -18.0656 -81.2338 -18.0656 -742.911 62.0574 -81.2338 62.0574 530.529 GPRESSURE: 41444500 146.808 -39.9714 -225.6 74.9545 -707.965 65.9718 45.1002 78.3616 420.675 PRESSAVG: 41444500 -3.26325 -21.45 -27.2792 -21.45 -44.0047 33.082 -27.2792 33.082 10.6271 GPRESSAVG: 41444500 -3.75947 -18.5301 -28.4087 -21.8007 -41.2639 33.6832 -27.6764 32.2504 8.85816 TIMING: 41444500 CPU: 26719.9, 0.00965773/step Wall: 26719.9, 0.00965773/step, 22.9519 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41444500 1938.1697 10477.5087 6847.2549 79.2499 -81533.9217 666.8456 0.0000 0.0000 24311.5418 -37213.3511 308.9542 -61524.8929 -37027.6972 310.3225 -57.7962 -46.8273 350095.8021 -12.2136 -12.0551 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 97.8179 248.92 84.4529 248.92 63.7441 -143.268 84.4529 -143.268 -25.233 GPRESSURE: 41445000 157.097 548.694 66.6668 68.4133 32.0394 -106.08 119.394 -25.1479 15.6564 PRESSAVG: 41445000 -6.46696 18.5424 -8.83813 18.5424 32.4804 9.97381 -8.83813 9.97381 -2.27961 GPRESSAVG: 41445000 -5.729 20.434 -7.43583 18.6809 31.7967 11.1578 -7.40693 10.0586 -2.79123 TIMING: 41445000 CPU: 26724.7, 0.00966548/step Wall: 26724.7, 0.00966548/step, 22.9689 hours remaining, 3926.648438 MB of memory 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 1847.6441 10275.8517 6854.2246 95.8420 -81446.8381 754.3109 0.0000 0.0000 24320.4496 -37298.5153 309.0674 -61618.9649 -37113.5772 308.7013 45.4430 68.2644 350898.9946 7.9113 7.7588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41445000 PRESSURE: 41445500 286.014 191.537 183.859 191.537 203.987 -161.954 183.859 -161.954 616.337 GPRESSURE: 41445500 427.225 98.9463 185.288 130.369 176.445 -87.6847 56.1132 -259.546 605.234 PRESSAVG: 41445500 -12.4068 40.96 84.5853 40.96 52.4794 5.47293 84.5853 5.47293 44.7103 GPRESSAVG: 41445500 -12.1496 40.9238 86.0233 40.1659 51.1543 4.11217 82.5501 7.10038 46.1492 TIMING: 41445500 CPU: 26729.6, 0.00960866/step Wall: 26729.6, 0.00960866/step, 22.8326 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41445500 1882.9976 10427.0365 6899.9702 88.0401 -81283.2804 540.9733 0.0000 0.0000 24402.6740 -37041.5887 310.1124 -61444.2627 -36864.3827 309.1659 368.7795 402.9680 350047.1702 28.2609 28.3846 LDB: ============= START OF LOAD BALANCING ============== 26733.7 LDB: ============== END OF LOAD BALANCING =============== 26733.7 LDB: =============== DONE WITH MIGRATION ================ 26733.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26734.1 LDB: Largest compute 2464 load 0.043622 is 13.2% of average load 0.329930 LDB: Average compute 0.012419 is 3.8% of average load 0.329930 LDB: TIME 26734.1 LOAD: AVG 0.32993 MAX 0.351231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26734.1 LOAD: AVG 0.32993 MAX 0.351231 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26734.1 LOAD: AVG 0.32993 MAX 0.348618 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26734.1 LDB: =============== DONE WITH MIGRATION ================ 26734.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41446000 544.121 -91.5045 134.858 -91.5045 150.733 159.363 134.858 159.363 -47.6561 GPRESSURE: 41446000 493.631 -34.398 86.9183 -69.0982 154.94 155.302 180.795 -67.312 40.109 PRESSAVG: 41446000 47.2543 47.8053 25.5263 47.8053 -21.2828 -41.0904 25.5263 -41.0904 -0.691728 GPRESSAVG: 41446000 46.8067 48.2531 26.5935 49.1652 -21.0513 -40.7387 26.4417 -42.8829 -1.01945 TIMING: 41446000 CPU: 26734.4, 0.0097211/step Wall: 26734.4, 0.0097211/step, 23.0984 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41446000 1915.3091 10493.0978 6891.1913 93.9532 -81336.1168 708.6794 0.0000 0.0000 24595.3696 -36638.5165 312.5612 -61233.8861 -36452.1488 311.3554 215.7326 229.5601 350451.5917 8.4266 8.2453 PRESSURE: 41446500 -35.4199 151.054 -196.03 151.054 -14.5152 -191.45 -196.03 -191.45 395.598 GPRESSURE: 41446500 -29.2055 138.853 -100.965 342.017 170.254 -191.353 -412.429 -222.287 399.111 PRESSAVG: 41446500 26.0422 -7.48624 11.3556 -7.48624 -39.0094 -21.6817 11.3556 -21.6817 38.0431 GPRESSAVG: 41446500 25.8352 -7.89985 11.1563 -6.75636 -39.5551 -21.1265 14.2128 -21.0384 38.5494 TIMING: 41446500 CPU: 26739.2, 0.00967514/step Wall: 26739.2, 0.00967514/step, 22.9879 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41446500 1907.3031 10535.2077 6885.5278 91.5157 -81172.9453 694.6926 0.0000 0.0000 24415.2374 -36643.4611 310.2720 -61058.6985 -36475.7417 312.0428 115.2208 180.0534 351077.0233 8.3586 8.2765 PRESSURE: 41447000 -157.728 254.176 -124.607 254.176 187.913 -420.251 -124.607 -420.251 -320.222 GPRESSURE: 41447000 -146.471 344.143 -136.735 43.2075 182.163 -406.413 174.335 -370.028 -291.968 PRESSAVG: 41447000 -27.0254 -27.928 -13.4357 -27.928 13.9453 0.714785 -13.4357 0.714785 -11.0883 GPRESSAVG: 41447000 -27.2163 -27.7002 -13.1085 -29.6367 14.3374 1.80213 -12.9687 -0.154983 -11.6667 TIMING: 41447000 CPU: 26744.1, 0.0097231/step Wall: 26744.1, 0.0097231/step, 23.1005 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41447000 1914.8309 10495.3963 6930.3542 80.1749 -81336.5346 712.1878 0.0000 0.0000 24383.3200 -36820.2706 309.8664 -61203.5906 -36639.6812 311.7590 -96.6792 -85.4253 349866.8159 -8.0561 -8.1819 LDB: ============= START OF LOAD BALANCING ============== 26749.2 LDB: ============== END OF LOAD BALANCING =============== 26749.2 LDB: =============== DONE WITH MIGRATION ================ 26749.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26749.6 LDB: Largest compute 2465 load 0.042436 is 13.0% of average load 0.327487 LDB: Average compute 0.012389 is 3.8% of average load 0.327487 LDB: TIME 26749.6 LOAD: AVG 0.327487 MAX 0.353298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26749.6 LOAD: AVG 0.327487 MAX 0.353298 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26749.6 LOAD: AVG 0.327487 MAX 0.345385 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26749.6 LDB: =============== DONE WITH MIGRATION ================ 26749.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41447500 2.37896 59.4886 -143.642 59.4886 -149.487 12.1649 -143.642 12.1649 285.688 GPRESSURE: 41447500 64.2505 28.9435 -83.5468 -88.4063 -179.868 -65.5519 -256.198 20.4092 320.133 PRESSAVG: 41447500 -78.8449 -28.9705 -18.5717 -28.9705 40.1518 -8.4384 -18.5717 -8.4384 0.394197 GPRESSAVG: 41447500 -77.2266 -31.4524 -20.168 -29.3008 39.1641 -9.73637 -17.3135 -8.04287 1.8497 TIMING: 41447500 CPU: 26748.9, 0.0096706/step Wall: 26748.9, 0.0096706/step, 22.9744 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41447500 1889.5913 10511.7825 6894.2405 94.8309 -81150.0275 565.1457 0.0000 0.0000 24427.0730 -36767.3636 310.4224 -61194.4366 -36591.3159 311.2886 46.1935 68.1718 350509.4826 -12.7663 -12.0709 PRESSURE: 41448000 291.994 258.847 -104.553 258.847 -70.3645 -286.508 -104.553 -286.508 -120.621 GPRESSURE: 41448000 308.529 150.163 -173.883 141.477 31.6929 -332.368 -313.422 -261.854 -212.87 PRESSAVG: 41448000 -109.991 -31.221 -30.0774 -31.221 54.4911 -19.4054 -30.0774 -19.4054 4.24875 GPRESSAVG: 41448000 -108.6 -30.1762 -30.8067 -32.1795 55.2273 -20.9642 -29.4018 -19.3906 4.28016 TIMING: 41448000 CPU: 26753.7, 0.00958021/step Wall: 26753.7, 0.00958022/step, 22.7583 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41448000 1912.6865 10449.5611 6914.2054 91.7759 -81659.6308 731.0415 0.0000 0.0000 24402.0416 -37158.3187 310.1043 -61560.3604 -36976.6716 309.9991 33.6696 42.4505 351045.6185 -17.0837 -16.3641 PRESSURE: 41448500 -130.78 -76.0988 213.975 -76.0988 121.14 -14.1601 213.975 -14.1601 -168.777 GPRESSURE: 41448500 -137.73 -37.5304 160.674 -62.8629 227.946 -169.257 249.47 -73.6742 -236.118 PRESSAVG: 41448500 30.1742 -42.338 30.3811 -42.338 -43.478 -22.7256 30.3811 -22.7256 -29.1426 GPRESSAVG: 41448500 30.0862 -42.7135 30.0905 -42.5863 -42.4124 -22.496 30.7195 -24.4995 -29.3525 TIMING: 41448500 CPU: 26758.5, 0.00960123/step Wall: 26758.5, 0.00960123/step, 22.8069 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41448500 1901.6672 10452.9224 6869.5868 91.8925 -81078.8320 341.1843 0.0000 0.0000 24353.2464 -37068.3324 309.4842 -61421.5788 -36887.9127 309.8450 -59.4725 -48.6339 351352.3774 -14.1488 -13.8929 LDB: ============= START OF LOAD BALANCING ============== 26764.6 LDB: ============== END OF LOAD BALANCING =============== 26764.6 LDB: =============== DONE WITH MIGRATION ================ 26764.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26765 LDB: Largest compute 2466 load 0.044088 is 13.3% of average load 0.331443 LDB: Average compute 0.012477 is 3.8% of average load 0.331443 LDB: TIME 26765 LOAD: AVG 0.331443 MAX 0.359475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26765 LOAD: AVG 0.331443 MAX 0.359475 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26765 LOAD: AVG 0.331443 MAX 0.351103 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26765 LDB: =============== DONE WITH MIGRATION ================ 26765 Info: useSync: 1 useProxySync: 0 PRESSURE: 41449000 -510.264 -218.305 238.288 -218.305 384.405 190.188 238.288 190.188 37.8699 GPRESSURE: 41449000 -374.061 -130.375 293.06 -149.972 419.708 83.5384 176.448 53.4344 -26.2131 PRESSAVG: 41449000 -63.894 -20.7584 9.2019 -20.7584 43.8184 45.7966 9.2019 45.7966 6.93731 GPRESSAVG: 41449000 -62.9549 -20.1482 10.7372 -19.1788 43.9275 46.1258 8.08101 45.4879 7.79883 TIMING: 41449000 CPU: 26763.4, 0.00969534/step Wall: 26763.4, 0.00969534/step, 23.0291 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41449000 1915.0977 10228.4756 6855.3259 80.5761 -81231.8657 514.3038 0.0000 0.0000 24303.1320 -37334.9546 308.8474 -61638.0866 -37160.1160 308.8404 -29.3295 6.4780 349627.7610 -4.3794 -3.7428 PRESSURE: 41449500 -458.185 -105.468 -152.402 -105.468 497.324 65.5849 -152.402 65.5849 50.7723 GPRESSURE: 41449500 -357.935 -127.946 -115.709 -265.597 543.75 112.056 -36.7888 -201.569 20.0443 PRESSAVG: 41449500 -76.3113 -18.1152 7.04155 -18.1152 117.652 64.6101 7.04155 64.6101 11.9272 GPRESSAVG: 41449500 -75.9526 -17.6209 7.05508 -16.7466 117.718 63.8229 5.83201 64.6519 9.82158 TIMING: 41449500 CPU: 26768.2, 0.00963098/step Wall: 26768.2, 0.00963098/step, 22.8749 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41449500 1895.2623 10401.1851 6842.7428 93.3466 -81197.0284 555.1731 0.0000 0.0000 24294.1369 -37115.1814 308.7331 -61409.3184 -36941.4107 308.6556 29.9704 68.6199 351135.3801 17.7560 17.1956 PRESSURE: 41450000 -213.64 185.532 38.375 185.532 -101.555 66.1471 38.375 66.1471 -459.668 GPRESSURE: 41450000 -223.173 65.9028 -81.9308 121.827 -94.6853 -77.4861 -3.08484 -12.5807 -368.372 PRESSAVG: 41450000 -28.215 37.2348 -67.9267 37.2348 41.7078 -67.447 -67.9267 -67.447 -4.84008 GPRESSAVG: 41450000 -29.2624 39.1703 -67.4547 36.6937 40.3145 -64.9436 -69.4286 -66.812 -6.03264 TIMING: 41450000 CPU: 26773, 0.00963138/step Wall: 26773, 0.00963138/step, 22.8745 hours remaining, 3926.648438 MB of memory 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 1843.8387 10514.6250 6930.8867 83.8490 -80984.9522 337.6384 0.0000 0.0000 24260.2254 -37013.8891 308.3021 -61274.1144 -36839.1310 309.6019 -258.2875 -228.7435 351792.3864 2.8842 1.6731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41450000 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: 41450500 -300.887 -15.2286 -296.692 -15.2286 486.844 88.0849 -296.692 88.0849 344.841 GPRESSURE: 41450500 -235.391 103.553 -145.322 7.93329 504.146 187.055 -244.998 -81.5786 364.083 PRESSAVG: 41450500 -57.7548 -8.8683 -29.1994 -8.8683 48.4177 -29.4381 -29.1994 -29.4381 17.1948 GPRESSAVG: 41450500 -59.8348 -9.60611 -30.9527 -7.41237 49.5444 -30.6928 -26.1915 -28.842 17.5206 TIMING: 41450500 CPU: 26778, 0.00990861/step Wall: 26778, 0.00990861/step, 23.5316 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41450500 1903.6565 10396.4644 6923.0648 97.6138 -81420.7830 556.3216 0.0000 0.0000 24698.3476 -36845.3142 313.8698 -61543.6618 -36662.3242 310.8140 176.9329 210.9461 351252.5930 2.6192 2.4101 LDB: ============= START OF LOAD BALANCING ============== 26780.2 LDB: ============== END OF LOAD BALANCING =============== 26780.2 LDB: =============== DONE WITH MIGRATION ================ 26780.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26780.5 LDB: Largest compute 2466 load 0.043854 is 13.3% of average load 0.330341 LDB: Average compute 0.012479 is 3.8% of average load 0.330341 LDB: TIME 26780.5 LOAD: AVG 0.330341 MAX 0.353022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26780.6 LOAD: AVG 0.330341 MAX 0.353022 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26780.6 LOAD: AVG 0.330341 MAX 0.348019 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26780.6 LDB: =============== DONE WITH MIGRATION ================ 26780.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41451000 -142.347 144.649 -373.198 144.649 335.415 212.651 -373.198 212.651 -89.041 GPRESSURE: 41451000 -45.3833 80.4289 -458.789 138.961 286.995 273.119 -311.391 184.124 -67.1775 PRESSAVG: 41451000 -46.0233 -44.6674 -17.8191 -44.6674 52.3134 25.701 -17.8191 25.701 34.8672 GPRESSAVG: 41451000 -44.9624 -44.0175 -16.4576 -45.5139 51.831 25.5253 -16.6401 24.8579 34.724 TIMING: 41451000 CPU: 26782.8, 0.00966885/step Wall: 26782.8, 0.00966885/step, 22.9608 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41451000 1902.9248 10503.0341 6886.7347 89.9242 -81349.7401 484.8369 0.0000 0.0000 24422.7740 -37059.5114 310.3678 -61482.2854 -36888.2412 310.6711 34.6755 58.1446 349276.1413 13.7191 13.8642 PRESSURE: 41451500 -886.57 47.2021 280.783 47.2021 9.33766 -295.478 280.783 -295.478 -27.1592 GPRESSURE: 41451500 -745.815 -79.5815 154.686 -69.5532 -85.8933 -376.085 275.042 -203.092 -31.1455 PRESSAVG: 41451500 -0.803007 -12.0856 -19.8411 -12.0856 7.31543 35.6561 -19.8411 35.6561 -11.8824 GPRESSAVG: 41451500 1.17597 -11.0538 -22.8055 -14.5916 8.6553 34.9335 -20.3677 35.1763 -12.1546 TIMING: 41451500 CPU: 26787.6, 0.00963043/step Wall: 26787.6, 0.00963043/step, 22.8683 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41451500 1918.2124 10458.7668 6868.2123 101.1807 -81080.9063 352.0844 0.0000 0.0000 24332.0175 -37050.4321 309.2144 -61382.4497 -36866.9887 310.1284 -301.4637 -287.6179 351011.7241 -1.7900 -0.7744 PRESSURE: 41452000 21.8471 -38.6964 206.442 -38.6964 -410.442 118.101 206.442 118.101 313.062 GPRESSURE: 41452000 231.083 -98.7849 107.99 -99.7755 -439.155 139.55 -22.8025 269.489 265.183 PRESSAVG: 41452000 -14.5293 -1.57134 52.2042 -1.57134 -17.4848 -16.9602 52.2042 -16.9602 -12.7211 GPRESSAVG: 41452000 -15.093 -0.482213 55.1547 -2.05472 -18.3082 -17.3317 51.3461 -18.6013 -13.2802 TIMING: 41452000 CPU: 26792.4, 0.00964938/step Wall: 26792.4, 0.00964938/step, 22.9119 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41452000 1879.7025 10381.4685 6876.2838 87.6471 -81422.4215 629.3783 0.0000 0.0000 24465.5610 -37102.3804 310.9115 -61567.9414 -36929.1458 310.2469 -25.1778 19.0368 349127.7618 -14.9117 -15.5605 LDB: ============= START OF LOAD BALANCING ============== 26795.6 LDB: ============== END OF LOAD BALANCING =============== 26795.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26795.6 LDB: ============= START OF LOAD BALANCING ============== 26796 LDB: Largest compute 2466 load 0.043418 is 13.2% of average load 0.329430 LDB: Average compute 0.012461 is 3.8% of average load 0.329430 LDB: TIME 26796 LOAD: AVG 0.32943 MAX 0.349072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26796 LOAD: AVG 0.32943 MAX 0.349072 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26796 LOAD: AVG 0.32943 MAX 0.347448 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26796 LDB: =============== DONE WITH MIGRATION ================ 26796 Info: useSync: 1 useProxySync: 0 PRESSURE: 41452500 -48.7453 221.994 -273.004 221.994 -726.245 -20.6662 -273.004 -20.6662 -423.049 GPRESSURE: 41452500 -6.81982 282.913 -260.299 85.3057 -592.766 30.0319 -222.325 -58.6381 -483.078 PRESSAVG: 41452500 -37.5687 -16.5526 36.2126 -16.5526 48.8269 -18.0441 36.2126 -18.0441 12.4293 GPRESSAVG: 41452500 -36.9632 -16.106 34.7957 -14.9416 48.2473 -17.4718 36.0966 -19.4766 13.0998 TIMING: 41452500 CPU: 26797.3, 0.0096894/step Wall: 26797.3, 0.0096894/step, 23.0056 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41452500 1908.0226 10375.4979 6919.5067 86.2896 -81551.8003 512.0231 0.0000 0.0000 24357.2127 -37393.2476 309.5346 -61750.4603 -37213.9653 309.7597 -399.3464 -360.8879 350295.5575 7.8958 8.1280 PRESSURE: 41453000 -107.671 153.309 -71.1529 153.309 294.461 346.665 -71.1529 346.665 805.111 GPRESSURE: 41453000 -197.272 167.487 146.595 105.941 370.707 100.91 -72.1007 317.161 854.067 PRESSAVG: 41453000 -28.109 -21.4931 6.75354 -21.4931 35.3899 9.23234 6.75354 9.23234 14.2258 GPRESSAVG: 41453000 -29.3537 -21.7114 6.22731 -23.3739 34.7894 9.30396 6.61335 7.28559 14.2838 TIMING: 41453000 CPU: 26802.1, 0.00966548/step Wall: 26802.1, 0.00966547/step, 22.9474 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41453000 1914.6162 10607.4813 6880.3107 95.8192 -81418.5251 642.1536 0.0000 0.0000 24351.1769 -36926.9672 309.4579 -61278.1442 -36760.1796 310.2837 330.6337 342.5005 350535.9180 7.1689 6.5732 PRESSURE: 41453500 84.0415 429.889 214.842 429.889 -124.181 151.915 214.842 151.915 -357.868 GPRESSURE: 41453500 92.2536 440.287 254.573 399.112 -87.2369 31.6305 331.235 65.4662 -384.855 PRESSAVG: 41453500 -8.66287 -8.06311 7.32991 -8.06311 34.1254 56.8594 7.32991 56.8594 14.0755 GPRESSAVG: 41453500 -7.67378 -7.77177 7.52135 -7.14624 34.9431 57.674 8.30145 55.7125 14.0215 TIMING: 41453500 CPU: 26807, 0.009769/step Wall: 26807, 0.00976901/step, 23.1919 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41453500 1957.5245 10411.6721 6875.6638 82.8828 -81562.0002 664.2929 0.0000 0.0000 24489.1795 -37080.7847 311.2117 -61569.9642 -36897.3623 311.5439 -132.6691 -126.6128 350270.0749 13.1794 13.7636 LDB: ============= START OF LOAD BALANCING ============== 26811.1 LDB: ============== END OF LOAD BALANCING =============== 26811.1 LDB: =============== DONE WITH MIGRATION ================ 26811.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26811.5 LDB: Largest compute 2781 load 0.040937 is 12.4% of average load 0.329410 LDB: Average compute 0.012450 is 3.8% of average load 0.329410 LDB: TIME 26811.5 LOAD: AVG 0.32941 MAX 0.35372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26811.5 LOAD: AVG 0.32941 MAX 0.35372 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26811.5 LOAD: AVG 0.32941 MAX 0.34853 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26811.5 LDB: =============== DONE WITH MIGRATION ================ 26811.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41454000 195.081 273.56 280.409 273.56 -101.003 77.6755 280.409 77.6755 135.127 GPRESSURE: 41454000 251.295 315.36 290.68 300.057 -132.747 78.1886 399.027 -60.7728 166.616 PRESSAVG: 41454000 9.18644 -21.2192 16.3981 -21.2192 -33.5765 32.7856 16.3981 32.7856 53.8449 GPRESSAVG: 41454000 8.46495 -21.0886 15.8376 -22.9902 -35.506 32.4713 15.7569 31.4951 53.4548 TIMING: 41454000 CPU: 26811.8, 0.00964977/step Wall: 26811.8, 0.00964977/step, 22.9075 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41454000 1916.0595 10491.0837 6830.0709 104.5093 -81247.8363 545.6275 0.0000 0.0000 24395.3696 -36965.1157 310.0195 -61360.4853 -36786.4213 310.8787 76.4018 95.0547 351739.2854 9.8183 8.8046 PRESSURE: 41454500 -555.654 -147.672 -88.8811 -147.672 -511.3 59.1505 -88.8811 59.1505 -436.504 GPRESSURE: 41454500 -524.5 -285.844 10.2338 -10.8155 -341.49 64.3214 -124.529 80.8497 -517.531 PRESSAVG: 41454500 -11.424 -35.3679 81.1837 -35.3679 81.0762 -24.4582 81.1837 -24.4582 8.52629 GPRESSAVG: 41454500 -12.1356 -36.9907 81.9757 -32.9182 79.8762 -24.5946 82.1429 -25.4262 10.0028 TIMING: 41454500 CPU: 26816.7, 0.00968158/step Wall: 26816.7, 0.00968158/step, 22.9817 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41454500 1923.9422 10457.3989 6873.4599 96.3703 -81272.1010 416.5907 0.0000 0.0000 24386.9450 -37117.3940 309.9125 -61504.3390 -36932.7976 310.6428 -501.1526 -461.1737 350572.6888 26.0595 25.9145 PRESSURE: 41455000 110.457 -234.569 188.506 -234.569 32.9256 -213.219 188.506 -213.219 403.09 GPRESSURE: 41455000 104.524 -249.567 135.902 -211.884 16.1246 -309.885 181.554 -397.472 489.894 PRESSAVG: 41455000 -11.5825 -14.5512 79.2849 -14.5512 48.1942 -102.086 79.2849 -102.086 -12.3989 GPRESSAVG: 41455000 -11.9625 -15.9386 79.8554 -14.3998 46.5211 -102.873 78.8962 -101.981 -13.0465 TIMING: 41455000 CPU: 26821.5, 0.00968803/step Wall: 26821.5, 0.00968803/step, 22.9956 hours remaining, 3926.648438 MB of memory 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 1856.6939 10512.4382 6846.5471 100.6498 -81222.9643 432.8246 0.0000 0.0000 24460.0281 -37013.7825 310.8412 -61473.8107 -36836.9486 310.5496 182.1575 203.5142 350005.0777 8.0709 7.1707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41455000 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 LDB: ============= START OF LOAD BALANCING ============== 26826.6 LDB: ============== END OF LOAD BALANCING =============== 26826.6 LDB: =============== DONE WITH MIGRATION ================ 26826.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26827 LDB: Largest compute 2466 load 0.042607 is 12.9% of average load 0.329662 LDB: Average compute 0.012471 is 3.8% of average load 0.329662 LDB: TIME 26827 LOAD: AVG 0.329662 MAX 0.353781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26827 LOAD: AVG 0.329662 MAX 0.353781 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26827 LOAD: AVG 0.329662 MAX 0.348953 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26827 LDB: =============== DONE WITH MIGRATION ================ 26827 Info: useSync: 1 useProxySync: 0 PRESSURE: 41455500 190.428 64.8963 -31.4273 64.8963 138.944 -14.8416 -31.4273 -14.8416 172.627 GPRESSURE: 41455500 186.849 80.6083 -42.9944 -28.7663 217.003 -25.8974 -61.7571 51.6735 122.502 PRESSAVG: 41455500 -6.64544 -14.2484 -13.421 -14.2484 -30.1957 -47.4195 -13.421 -47.4195 7.95314 GPRESSAVG: 41455500 -5.75244 -16.0866 -15.8385 -14.9138 -30.5813 -47.9878 -14.1731 -46.1123 6.93498 TIMING: 41455500 CPU: 26826.4, 0.00975173/step Wall: 26826.4, 0.00975173/step, 23.1455 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41455500 1862.2369 10502.1427 6859.0221 89.2296 -81319.0257 501.5409 0.0000 0.0000 24732.6177 -36772.2359 314.3053 -61504.8536 -36588.5607 311.4425 167.3329 175.4515 350384.5546 -9.6293 -9.7996 PRESSURE: 41456000 -234.338 331.689 319.923 331.689 -668.706 296.149 319.923 296.149 -398.727 GPRESSURE: 41456000 -256.956 256.436 274.584 341.252 -546.602 169.509 297.433 220.931 -428.315 PRESSAVG: 41456000 -38.6312 50.5005 42.8722 50.5005 89.0873 -54.766 42.8722 -54.766 24.4935 GPRESSAVG: 41456000 -38.4315 49.1653 42.9682 51.3901 88.0698 -56.5577 44.4417 -53.9681 24.5802 TIMING: 41456000 CPU: 26831.2, 0.00963242/step Wall: 26831.2, 0.00963242/step, 22.861 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41456000 1819.8025 10469.4132 6869.4780 103.1635 -81152.2297 351.5014 0.0000 0.0000 24636.2959 -36902.5752 313.0813 -61538.8711 -36720.1928 311.0318 -433.9234 -410.6242 349920.0305 24.9832 24.7395 PRESSURE: 41456500 156.939 152.769 31.8424 152.769 -218.968 102.477 31.8424 102.477 428.195 GPRESSURE: 41456500 291.703 125.944 138.937 222.086 -244.534 -29.8239 99.4831 172.79 367.585 PRESSAVG: 41456500 -7.334 25.5928 -62.2391 25.5928 64.2753 -17.2337 -62.2391 -17.2337 -22.635 GPRESSAVG: 41456500 -7.15786 25.371 -61.5737 25.9536 64.2772 -16.874 -60.3343 -18.5483 -22.9639 TIMING: 41456500 CPU: 26836, 0.00963219/step Wall: 26836, 0.00963219/step, 22.8591 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41456500 1890.4854 10523.2630 6848.7911 92.0695 -81435.6804 568.8598 0.0000 0.0000 24485.9042 -37026.3074 311.1701 -61512.2116 -36835.7579 311.3610 122.0556 138.2513 349069.3976 11.4354 11.3851 LDB: ============= START OF LOAD BALANCING ============== 26842.1 LDB: ============== END OF LOAD BALANCING =============== 26842.1 LDB: =============== DONE WITH MIGRATION ================ 26842.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26842.5 LDB: Largest compute 2466 load 0.044098 is 13.3% of average load 0.330386 LDB: Average compute 0.012474 is 3.8% of average load 0.330386 LDB: TIME 26842.5 LOAD: AVG 0.330386 MAX 0.369498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26842.5 LOAD: AVG 0.330386 MAX 0.369498 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26842.5 LOAD: AVG 0.330386 MAX 0.349504 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26842.5 LDB: =============== DONE WITH MIGRATION ================ 26842.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41457000 -86.0651 153.962 283.805 153.962 703.417 139.066 283.805 139.066 -245.366 GPRESSURE: 41457000 34.7074 27.2449 205.217 -23.4783 595.109 136.748 184.106 296.588 -171.603 PRESSAVG: 41457000 -11.7801 -3.68519 -12.2 -3.68519 37.0776 -16.5251 -12.2 -16.5251 3.91755 GPRESSAVG: 41457000 -11.0292 -2.02087 -12.5538 -3.33737 34.9227 -17.9719 -14.5783 -15.8064 3.65494 TIMING: 41457000 CPU: 26840.9, 0.0097248/step Wall: 26840.9, 0.0097248/step, 23.0775 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41457000 1940.7607 10470.2019 6844.0037 86.2048 -81253.2088 458.8267 0.0000 0.0000 24525.3630 -36927.8481 311.6715 -61453.2111 -36748.7322 310.1281 123.9953 152.7379 350452.1818 9.7384 9.1828 PRESSURE: 41457500 -329.119 190.757 -84.2603 190.757 -149.322 110.011 -84.2603 110.011 58.5747 GPRESSURE: 41457500 -203.416 188.364 -103.644 224.423 -97.3653 197.068 -52.4706 38.5733 -116.925 PRESSAVG: 41457500 50.0949 -49.9902 -67.8643 -49.9902 -4.62419 47.5988 -67.8643 47.5988 31.2181 GPRESSAVG: 41457500 49.9131 -48.0572 -69.15 -48.9613 -4.02741 48.128 -69.6197 46.9305 30.4296 TIMING: 41457500 CPU: 26845.7, 0.00968156/step Wall: 26845.7, 0.00968156/step, 22.9735 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41457500 1898.0850 10396.5183 6768.3835 78.1709 -81202.4208 548.0284 0.0000 0.0000 24424.4640 -37088.7707 310.3893 -61513.2347 -36908.0315 310.4937 -139.9554 -139.2354 350172.0508 25.5630 25.4384 PRESSURE: 41458000 146.075 4.88518 -253.932 4.88518 158.472 -234.482 -253.932 -234.482 -140.662 GPRESSURE: 41458000 110.14 66.3225 -82.8869 -84.0973 203.727 -195.811 -334.366 -209.464 -127.707 PRESSAVG: 41458000 21.685 -27.436 -71.2318 -27.436 9.04372 -21.4321 -71.2318 -21.4321 2.09544 GPRESSAVG: 41458000 20.388 -26.2576 -72.6867 -28.7467 8.39982 -19.3923 -70.7609 -22.644 0.877361 TIMING: 41458000 CPU: 26850.6, 0.00966815/step Wall: 26850.6, 0.00966815/step, 22.9404 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41458000 1947.6469 10463.3789 6833.8245 93.8235 -81368.8219 627.2266 0.0000 0.0000 24344.1913 -37058.7302 309.3692 -61402.9215 -36879.4115 309.9812 54.6280 62.0531 351206.4390 10.9414 9.8884 PRESSURE: 41458500 671.048 332.436 275.42 332.436 332.273 67.4058 275.42 67.4058 278.251 GPRESSURE: 41458500 681.387 336.057 219.938 500.363 483.558 23.3883 405.835 216.83 158.419 PRESSAVG: 41458500 88.3391 19.4947 -41.5057 19.4947 -69.9952 43.3268 -41.5057 43.3268 -2.2839 GPRESSAVG: 41458500 87.4054 19.1668 -40.8744 21.6708 -67.6824 44.2546 -42.0324 43.9071 -1.37365 TIMING: 41458500 CPU: 26855.4, 0.0097119/step Wall: 26855.4, 0.0097119/step, 23.0428 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41458500 1965.5518 10395.8772 6854.4785 99.1610 -81636.6091 721.3284 0.0000 0.0000 24317.3313 -37282.8810 309.0278 -61600.2123 -37109.4934 310.0877 427.1908 441.1211 349554.3655 5.3533 6.1165 LDB: ============= START OF LOAD BALANCING ============== 26857.6 LDB: ============== END OF LOAD BALANCING =============== 26857.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26857.6 LDB: ============= START OF LOAD BALANCING ============== 26858 LDB: Largest compute 2558 load 0.044032 is 13.3% of average load 0.330862 LDB: Average compute 0.012476 is 3.8% of average load 0.330862 LDB: TIME 26858 LOAD: AVG 0.330862 MAX 0.355904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26858 LOAD: AVG 0.330862 MAX 0.355904 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26858 LOAD: AVG 0.330862 MAX 0.350233 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26858 LDB: =============== DONE WITH MIGRATION ================ 26858 Info: useSync: 1 useProxySync: 0 PRESSURE: 41459000 -11.7508 -113.858 -78.9632 -113.858 406.006 65.4089 -78.9632 65.4089 -200.177 GPRESSURE: 41459000 87.4739 -163.529 -26.9475 -334.303 234.643 174.587 12.1724 284.807 -37.8236 PRESSAVG: 41459000 32.9375 17.0847 -13.4113 17.0847 -29.1457 3.19809 -13.4113 3.19809 9.4348 GPRESSAVG: 41459000 32.2678 16.318 -13.0062 15.1375 -27.2197 3.54771 -14.0287 3.79546 10.0629 TIMING: 41459000 CPU: 26860.3, 0.00970206/step Wall: 26860.3, 0.00970206/step, 23.0181 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41459000 1877.9718 10528.7451 6827.1649 87.9831 -81069.6523 542.9167 0.0000 0.0000 24261.4643 -36943.4064 308.3178 -61204.8707 -36774.5115 310.3404 64.6929 94.7643 351284.9812 4.4089 5.0370 PRESSURE: 41459500 -554.41 43.7457 250.244 43.7457 -164.547 -95.6979 250.244 -95.6979 -248.857 GPRESSURE: 41459500 -590.31 -190.441 201.448 -37.2528 -50.4983 -107.38 36.7386 216.194 -241.841 PRESSAVG: 41459500 -16.4806 1.7292 -19.7231 1.7292 40.3708 -25.8497 -19.7231 -25.8497 -12.4776 GPRESSAVG: 41459500 -15.9851 4.89987 -19.4581 1.19763 40.2297 -25.5169 -19.2981 -25.9501 -12.3234 TIMING: 41459500 CPU: 26865.1, 0.0096937/step Wall: 26865.1, 0.0096937/step, 22.997 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41459500 1920.0305 10461.9051 6820.5678 89.8057 -81395.4240 721.0563 0.0000 0.0000 24453.5855 -36928.4730 310.7593 -61382.0586 -36741.9142 311.2853 -322.6049 -294.2163 351677.0907 3.8042 3.9737 PRESSURE: 41460000 -221.849 97.1848 -195.721 97.1848 73.1924 -118.794 -195.721 -118.794 734.219 GPRESSURE: 41460000 -26.0035 127.908 -167.156 81.2146 53.4013 13.1484 -72.8036 -138.496 610.487 PRESSAVG: 41460000 -47.8042 13.3854 58.3677 13.3854 -13.9011 14.8038 58.3677 14.8038 -7.53984 GPRESSAVG: 41460000 -45.4327 13.8218 57.9688 12.9552 -13.5241 14.5198 58.1595 14.4902 -8.19719 TIMING: 41460000 CPU: 26870, 0.00967118/step Wall: 26870, 0.00967118/step, 22.9422 hours remaining, 3926.648438 MB of memory 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 1943.9329 10471.1526 6882.1249 82.4036 -81390.8325 604.2248 0.0000 0.0000 24368.3095 -37038.6842 309.6756 -61406.9937 -36854.5968 310.7455 195.1878 212.6283 349166.6060 -23.0817 -22.3847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41460000 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 LDB: ============= START OF LOAD BALANCING ============== 26873.1 LDB: ============== END OF LOAD BALANCING =============== 26873.1 LDB: =============== DONE WITH MIGRATION ================ 26873.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26873.5 LDB: Largest compute 77 load 0.043629 is 13.2% of average load 0.329939 LDB: Average compute 0.012469 is 3.8% of average load 0.329939 LDB: TIME 26873.5 LOAD: AVG 0.329939 MAX 0.359177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26873.5 LOAD: AVG 0.329939 MAX 0.359177 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26873.5 LOAD: AVG 0.329939 MAX 0.349354 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26873.5 LDB: =============== DONE WITH MIGRATION ================ 26873.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41460500 318.727 -230.954 -9.18557 -230.954 319.385 462.11 -9.18557 462.11 325.196 GPRESSURE: 41460500 260.561 -261.057 -52.8769 -196.96 341.168 260.666 -80.0358 417.159 374.228 PRESSAVG: 41460500 34.1142 49.0868 4.71405 49.0868 -16.0602 -15.3685 4.71405 -15.3685 18.4899 GPRESSAVG: 41460500 34.1455 47.6769 4.23414 50.9223 -15.6548 -14.1612 5.1049 -16.2795 17.7146 TIMING: 41460500 CPU: 26874.8, 0.00978115/step Wall: 26874.8, 0.00978115/step, 23.2017 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41460500 1816.8269 10470.9326 6803.2551 93.5264 -81422.7378 614.8996 0.0000 0.0000 24225.5142 -37397.7830 307.8610 -61623.2973 -37221.0667 309.6755 321.1028 325.3189 350773.7190 12.1813 12.0684 PRESSURE: 41461000 -474.156 9.25195 283.824 9.25195 -198.216 9.948 283.824 9.948 -143.435 GPRESSURE: 41461000 -620.139 159.991 242.461 38.5925 -90.0886 -134.918 231.338 -162.58 -17.3168 PRESSAVG: 41461000 -11.9438 5.22143 6.38301 5.22143 8.03121 -85.1124 6.38301 -85.1124 -3.00924 GPRESSAVG: 41461000 -11.6295 7.59546 6.91965 4.7222 10.0108 -82.5977 7.9864 -85.8039 -5.13639 TIMING: 41461000 CPU: 26879.7, 0.00963729/step Wall: 26879.7, 0.00963729/step, 22.8591 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41461000 1872.7496 10450.9904 6796.1924 81.1164 -81461.7546 501.0866 0.0000 0.0000 24496.6705 -37262.9487 311.3069 -61759.6192 -37086.7633 308.7292 -271.9355 -242.5148 349559.9931 -2.3073 -2.2517 PRESSURE: 41461500 -264.493 -62.6495 -19.22 -62.6495 -109.951 -117.932 -19.22 -117.932 -228.849 GPRESSURE: 41461500 -70.4869 -131.432 -24.6197 -199.397 -176.996 -113.676 147.005 -92.9705 -281.278 PRESSAVG: 41461500 -12.5574 37.2308 1.24872 37.2308 27.1173 -10.2356 1.24872 -10.2356 -23.8964 GPRESSAVG: 41461500 -13.7545 36.2108 -0.377552 33.77 26.0552 -12.6874 -0.28044 -7.14317 -24.1217 TIMING: 41461500 CPU: 26884.5, 0.00974457/step Wall: 26884.5, 0.00974457/step, 23.1122 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41461500 1950.3697 10422.8846 6845.8454 87.1080 -81673.2191 661.3538 0.0000 0.0000 24293.4315 -37412.2262 308.7241 -61705.6577 -37230.4726 309.4032 -201.0977 -176.2536 348818.8281 -3.1122 -3.9403 LDB: ============= START OF LOAD BALANCING ============== 26888.7 LDB: ============== END OF LOAD BALANCING =============== 26888.7 LDB: =============== DONE WITH MIGRATION ================ 26888.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26889.1 LDB: Largest compute 2527 load 0.044908 is 13.6% of average load 0.329607 LDB: Average compute 0.012506 is 3.8% of average load 0.329607 LDB: TIME 26889.1 LOAD: AVG 0.329607 MAX 0.349437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26889.1 LOAD: AVG 0.329607 MAX 0.349437 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26889.1 LOAD: AVG 0.329607 MAX 0.349053 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26889.1 LDB: =============== DONE WITH MIGRATION ================ 26889.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41462000 -940.001 217.63 -2.39647 217.63 -81.3704 280.77 -2.39647 280.77 -964.401 GPRESSURE: 41462000 -730.527 32.3381 -104.196 302.217 -169.934 142.732 184.884 198.673 -1012.03 PRESSAVG: 41462000 -36.7603 0.454476 6.85931 0.454476 34.2762 61.2323 6.85931 61.2323 9.53592 GPRESSAVG: 41462000 -38.5758 -2.43247 9.19857 0.655859 34.6076 62.6513 4.93386 62.8498 7.92895 TIMING: 41462000 CPU: 26889.4, 0.0098095/step Wall: 26889.4, 0.0098095/step, 23.2649 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41462000 1959.1892 10479.4753 6832.0467 85.4770 -81586.7346 445.5048 0.0000 0.0000 24371.6897 -37413.3518 309.7186 -61785.0415 -37238.3809 309.0691 -661.9240 -637.4968 349799.7180 2.3506 1.3202 PRESSURE: 41462500 62.6345 276.117 86.4047 276.117 -583.594 198.089 86.4047 198.089 216.172 GPRESSURE: 41462500 9.83239 235.934 23.405 161.065 -640.028 266.962 182.517 34.5935 369.403 PRESSAVG: 41462500 -56.089 -7.32817 2.68571 -7.32817 -30.8055 34.8286 2.68571 34.8286 9.83287 GPRESSAVG: 41462500 -56.8763 -6.21492 0.548985 -7.75869 -32.1888 34.8677 2.04685 35.1104 10.5537 TIMING: 41462500 CPU: 26894.3, 0.00977106/step Wall: 26894.3, 0.00977106/step, 23.1723 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41462500 1949.8141 10427.9899 6814.9759 90.7228 -81258.1326 434.5899 0.0000 0.0000 24212.1704 -37327.8696 307.6914 -61540.0399 -37152.5509 308.6331 -101.5961 -86.9309 350195.9705 -25.6872 -26.1705 PRESSURE: 41463000 74.4538 57.2209 280.757 57.2209 254.704 -81.5668 280.757 -81.5668 4.36963 GPRESSURE: 41463000 146.842 216.32 419.466 -1.2405 249.317 6.18703 78.951 34.0727 14.5958 PRESSAVG: 41463000 -80.9348 -8.35478 -2.36806 -8.35478 64.0333 17.3415 -2.36806 17.3415 8.53729 GPRESSAVG: 41463000 -80.1996 -6.41796 -2.15604 -7.72454 63.8585 17.3229 -2.84231 20.6786 9.92984 TIMING: 41463000 CPU: 26899.2, 0.00976106/step Wall: 26899.2, 0.00976106/step, 23.1473 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41463000 1930.0279 10270.1520 6843.7270 87.5573 -81646.1525 647.3518 0.0000 0.0000 24374.5927 -37492.7438 309.7555 -61867.3365 -37303.7571 309.1651 111.1758 136.9183 350324.6907 -2.7881 -2.1371 LDB: ============= START OF LOAD BALANCING ============== 26904.3 LDB: ============== END OF LOAD BALANCING =============== 26904.3 LDB: =============== DONE WITH MIGRATION ================ 26904.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26904.7 LDB: Largest compute 2578 load 0.042404 is 12.8% of average load 0.331306 LDB: Average compute 0.012474 is 3.8% of average load 0.331306 LDB: TIME 26904.7 LOAD: AVG 0.331306 MAX 0.352439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26904.7 LOAD: AVG 0.331306 MAX 0.352439 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26904.7 LOAD: AVG 0.331306 MAX 0.350961 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26904.7 LDB: =============== DONE WITH MIGRATION ================ 26904.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41463500 -843.717 5.08465 -264.867 5.08465 -256.951 279.567 -264.867 279.567 434.567 GPRESSURE: 41463500 -769.782 122.523 -306.002 -97.4911 -312.567 216.536 -286.314 245.911 428.839 PRESSAVG: 41463500 -83.0066 -3.62611 -36.9476 -3.62611 114.679 5.36868 -36.9476 5.36868 0.853127 GPRESSAVG: 41463500 -79.869 -3.62696 -36.523 -1.40664 114.499 4.80424 -34.9921 2.98714 0.24646 TIMING: 41463500 CPU: 26904.1, 0.0097723/step Wall: 26904.1, 0.0097723/step, 23.1726 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41463500 1941.8276 10456.5787 6853.5512 95.0531 -81553.8182 543.6937 0.0000 0.0000 24368.2056 -37294.9084 309.6743 -61663.1140 -37125.8807 309.5863 -222.0336 -217.8368 349483.3475 10.8420 11.6255 PRESSURE: 41464000 275.429 -685.177 203.815 -685.177 -18.6239 165.228 203.815 165.228 482.872 GPRESSURE: 41464000 253.925 -558.091 189.472 -352.916 143.185 224.805 203.316 304.556 358.29 PRESSAVG: 41464000 -24.8838 28.8515 -31.8927 28.8515 23.2817 0.644359 -31.8927 0.644359 2.62379 GPRESSAVG: 41464000 -26.2453 28.168 -32.0063 31.0792 23.049 0.0306516 -34.7562 1.42883 3.74834 TIMING: 41464000 CPU: 26908.9, 0.00971461/step Wall: 26908.9, 0.00971461/step, 23.0344 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41464000 1978.6021 10358.2650 6872.9492 80.4474 -81567.8664 716.9584 0.0000 0.0000 24352.6358 -37208.0086 309.4765 -61560.6444 -37034.1499 310.1672 246.5591 251.8000 349182.2611 0.3406 0.1840 PRESSURE: 41464500 350.283 -92.7572 29.9557 -92.7572 -10.1181 -245.821 29.9557 -245.821 372.226 GPRESSURE: 41464500 184.346 -75.9566 -49.6335 -83.3986 221.409 -171.546 55.7074 -211.138 327.529 PRESSAVG: 41464500 62.5012 15.733 -43.3795 15.733 13.4987 -26.3905 -43.3795 -26.3905 22.3115 GPRESSAVG: 41464500 63.5828 13.4811 -42.8838 16.1689 11.4269 -25.2551 -43.4892 -28.1882 22.8698 TIMING: 41464500 CPU: 26913.8, 0.00974143/step Wall: 26913.8, 0.00974144/step, 23.0967 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41464500 1851.9326 10483.3810 6867.9429 83.7283 -81698.7329 714.5692 0.0000 0.0000 24335.9432 -37361.2357 309.2643 -61697.1789 -37185.4861 309.6770 237.4636 244.4281 348447.0946 32.7705 32.6265 LDB: ============= START OF LOAD BALANCING ============== 26919.9 LDB: ============== END OF LOAD BALANCING =============== 26919.9 LDB: =============== DONE WITH MIGRATION ================ 26919.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26920.3 LDB: Largest compute 2577 load 0.041889 is 12.7% of average load 0.328867 LDB: Average compute 0.012433 is 3.8% of average load 0.328867 LDB: TIME 26920.3 LOAD: AVG 0.328867 MAX 0.360552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26920.3 LOAD: AVG 0.328867 MAX 0.360552 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26920.3 LOAD: AVG 0.328867 MAX 0.347905 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26920.3 LDB: =============== DONE WITH MIGRATION ================ 26920.3 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 -48.2561 -207.469 -27.4102 -207.469 -613.858 -18.0549 -27.4102 -18.0549 308.846 GPRESSURE: 41465000 38.3014 -378.509 202.196 -124.314 -585.358 169.493 -210.272 -102.938 203.194 PRESSAVG: 41465000 -3.82205 -46.4619 25.2224 -46.4619 -1.51007 31.2833 25.2224 31.2833 34.7877 GPRESSAVG: 41465000 -3.55275 -48.5373 25.6915 -44.245 -3.3709 31.9393 24.9848 28.9068 36.5781 TIMING: 41465000 CPU: 26918.7, 0.00985334/step Wall: 26918.7, 0.00985334/step, 23.3606 hours remaining, 3926.648438 MB of memory 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 1855.9326 10384.0968 6831.7020 94.9919 -81476.8077 616.0441 0.0000 0.0000 24362.7722 -37331.2681 309.6053 -61694.0403 -37155.6999 309.1305 -117.7562 -114.6206 351372.9199 9.8185 9.8848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41465000 PRESSURE: 41465500 435.95 -207.779 -637.686 -207.779 74.4774 94.3752 -637.686 94.3752 -285.09 GPRESSURE: 41465500 506.219 -108.074 -444.266 -155.592 44.591 137.57 -729.228 -101.085 -258.724 PRESSAVG: 41465500 2.73163 -12.5785 43.6375 -12.5785 20.5494 24.6126 43.6375 24.6126 9.62256 GPRESSAVG: 41465500 3.16442 -9.87106 41.5806 -13.0761 21.4665 24.4603 44.2301 26.2909 9.36634 TIMING: 41465500 CPU: 26923.6, 0.00965751/step Wall: 26923.6, 0.00965751/step, 22.895 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41465500 1893.3082 10428.3860 6881.3278 88.3160 -81702.7799 729.2797 0.0000 0.0000 24308.8931 -37373.2691 308.9206 -61682.1622 -37193.9524 309.2555 75.1126 97.3621 350028.6227 10.9679 11.3324 PRESSURE: 41466000 -101.338 -120.103 -318.068 -120.103 -339.304 -389.54 -318.068 -389.54 327.835 GPRESSURE: 41466000 -33.2956 -96.1828 -277.489 -103.857 -314.17 -477.458 -143.068 -371.236 350.074 PRESSAVG: 41466000 27.7212 -12.1821 -26.0934 -12.1821 21.4631 17.0155 -26.0934 17.0155 -4.95468 GPRESSAVG: 41466000 28.6476 -12.584 -27.014 -9.60991 22.495 14.9402 -26.4443 18.2465 -6.24269 TIMING: 41466000 CPU: 26928.4, 0.0097479/step Wall: 26928.4, 0.00974789/step, 23.1079 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41466000 1871.8943 10381.4985 6915.3901 86.9449 -81473.7868 612.8583 0.0000 0.0000 24564.2800 -37040.9208 312.1661 -61605.2008 -36859.3518 310.8482 -37.6024 0.8694 349368.2281 14.7432 14.9666 PRESSURE: 41466500 -376.405 -103.035 22.8551 -103.035 -148.076 -34.2677 22.8551 -34.2677 298.173 GPRESSURE: 41466500 -286.438 -65.2251 -11.45 -230.361 -135.798 -83.3561 -30.2942 143.519 220.696 PRESSAVG: 41466500 -7.91902 -16.5467 -57.3688 -16.5467 17.0908 -20.5496 -57.3688 -20.5496 20.6441 GPRESSAVG: 41466500 -9.37723 -16.1832 -58.4499 -17.7787 17.0993 -22.9251 -56.5828 -20.6065 18.9434 TIMING: 41466500 CPU: 26933.3, 0.00974773/step Wall: 26933.3, 0.00974773/step, 23.1062 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41466500 1904.8454 10386.1885 6855.2092 84.8467 -81222.7566 513.2321 0.0000 0.0000 24419.5782 -37058.8566 310.3272 -61478.4347 -36887.5973 310.1187 -75.4363 -67.1800 350257.2903 9.9386 8.8885 LDB: ============= START OF LOAD BALANCING ============== 26935.5 LDB: ============== END OF LOAD BALANCING =============== 26935.5 LDB: =============== DONE WITH MIGRATION ================ 26935.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26935.9 LDB: Largest compute 2466 load 0.043230 is 13.1% of average load 0.329338 LDB: Average compute 0.012438 is 3.8% of average load 0.329338 LDB: TIME 26935.9 LOAD: AVG 0.329338 MAX 0.354084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26935.9 LOAD: AVG 0.329338 MAX 0.354084 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26935.9 LOAD: AVG 0.329338 MAX 0.346567 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26935.9 LDB: =============== DONE WITH MIGRATION ================ 26935.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41467000 335.107 -188.613 -52.512 -188.613 529.44 -192.851 -52.512 -192.851 -193.761 GPRESSURE: 41467000 330.821 -137.322 -1.46253 27.3106 434.822 -124.115 106.284 -112.766 -21.2563 PRESSAVG: 41467000 40.5783 6.66397 -32.9512 6.66397 -25.0752 28.5772 -32.9512 28.5772 -5.02562 GPRESSAVG: 41467000 39.8639 6.8365 -32.1103 7.3048 -24.7555 29.4538 -33.3859 29.6268 -4.47172 TIMING: 41467000 CPU: 26938.2, 0.00972483/step Wall: 26938.2, 0.00972483/step, 23.0505 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41467000 1897.6851 10420.0381 6978.1862 91.1925 -81607.0008 605.3851 0.0000 0.0000 24285.0625 -37329.4512 308.6177 -61614.5137 -37147.1703 310.1312 223.5953 248.1291 349613.1867 3.4925 3.5456 PRESSURE: 41467500 -92.294 -303.696 -252.711 -303.696 -234.982 18.7259 -252.712 18.7259 181.587 GPRESSURE: 41467500 9.03541 -251.792 -175.928 -261.213 -161.172 -71.2148 -259.306 -52.5529 2.59119 PRESSAVG: 41467500 30.8642 -13.1993 -3.91017 -13.1993 -15.2075 3.28138 -3.91017 3.28138 -7.00776 GPRESSAVG: 41467500 31.1412 -12.71 -4.76226 -13.2038 -15.3301 5.18393 -3.92269 0.160777 -6.7853 TIMING: 41467500 CPU: 26943.1, 0.00977165/step Wall: 26943.1, 0.00977165/step, 23.1602 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41467500 1931.1237 10362.3533 6916.5015 85.9197 -81522.7763 440.5695 0.0000 0.0000 24424.2988 -37362.0099 310.3872 -61786.3086 -37185.9622 309.5510 -48.5629 -49.8486 349551.3444 2.8830 3.0086 PRESSURE: 41468000 -47.5854 -447.403 -198.594 -447.403 232.578 50.4713 -198.594 50.4713 325.818 GPRESSURE: 41468000 -72.8584 -308.074 -176.476 -262.351 198.748 -90.089 -130.375 56.5737 379.978 PRESSAVG: 41468000 14.5091 -14.1643 -15.6471 -14.1643 -40.6984 18.5454 -15.6471 18.5454 -1.64407 GPRESSAVG: 41468000 14.1717 -13.7079 -15.6811 -14.3343 -42.41 17.8318 -12.5057 19.265 -1.00502 TIMING: 41468000 CPU: 26947.9, 0.00974324/step Wall: 26947.9, 0.00974324/step, 23.0915 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41468000 1898.6598 10539.4691 6813.8773 88.9984 -81480.2366 592.7583 0.0000 0.0000 24220.3370 -37326.1368 307.7952 -61546.4738 -37149.3277 309.8449 170.2702 168.6224 350099.4223 -9.2778 -9.7478 LDB: ============= START OF LOAD BALANCING ============== 26951.1 LDB: ============== END OF LOAD BALANCING =============== 26951.1 LDB: =============== DONE WITH MIGRATION ================ 26951.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26951.5 LDB: Largest compute 2464 load 0.042180 is 12.7% of average load 0.330997 LDB: Average compute 0.012487 is 3.8% of average load 0.330997 LDB: TIME 26951.5 LOAD: AVG 0.330997 MAX 0.358173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26951.5 LOAD: AVG 0.330997 MAX 0.358173 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26951.5 LOAD: AVG 0.330997 MAX 0.348828 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26951.5 LDB: =============== DONE WITH MIGRATION ================ 26951.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41468500 -37.9478 -268.676 -546.85 -268.676 462.9 150.868 -546.85 150.868 115.237 GPRESSURE: 41468500 22.442 -207.051 -538.49 -225.15 342.648 174.807 -508.891 83.6174 189.681 PRESSAVG: 41468500 12.3351 -18.4182 11.19 -18.4182 -19.1944 -17.2203 11.19 -17.2203 5.98265 GPRESSAVG: 41468500 12.5658 -18.4243 12.6103 -18.6412 -19.1813 -17.7575 8.68875 -17.6953 6.64363 TIMING: 41468500 CPU: 26952.8, 0.00975/step Wall: 26952.8, 0.00975/step, 23.1062 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41468500 1876.7322 10372.0167 6932.3061 86.0750 -81486.3592 444.6793 0.0000 0.0000 24430.6066 -37343.9433 310.4673 -61774.5499 -37159.8320 308.6882 180.0631 184.9237 348325.3892 -0.2922 0.0094 PRESSURE: 41469000 321.976 -121.91 -108.709 -121.91 -8.07405 230.144 -108.709 230.144 5.9255 GPRESSURE: 41469000 251.342 23.9829 -236.401 -113.047 -72.379 147.169 -57.413 252.724 109.454 PRESSAVG: 41469000 -85.7272 -9.46685 10.5426 -9.46685 91.2245 32.5346 10.5426 32.5346 -15.2006 GPRESSAVG: 41469000 -86.7023 -9.17207 9.15783 -10.8823 91.6022 33.2408 9.07669 34.2563 -14.7931 TIMING: 41469000 CPU: 26957.7, 0.00976261/step Wall: 26957.7, 0.00976261/step, 23.1347 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41469000 1903.2894 10504.2999 6923.5576 102.2485 -81565.7614 679.0753 0.0000 0.0000 24588.7109 -36864.5797 312.4765 -61453.2907 -36687.4853 310.6879 106.6092 96.1389 349959.3424 -3.2344 -3.2977 PRESSURE: 41469500 -115.207 215.282 -185.497 215.282 147.08 535.455 -185.497 535.455 154.305 GPRESSURE: 41469500 -97.9168 361.696 -176.778 18.6908 236.727 439.336 -178.074 290.454 201.734 PRESSAVG: 41469500 -60.4799 38.9828 -27.4179 38.9828 87.9239 19.1243 -27.4179 19.1243 2.49215 GPRESSAVG: 41469500 -59.8375 37.2169 -26.3859 37.5495 91.0729 20.4048 -26.9136 17.2676 3.60377 TIMING: 41469500 CPU: 26962.6, 0.00979514/step Wall: 26962.6, 0.00979514/step, 23.2104 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41469500 1951.1052 10517.2156 6934.2577 92.1080 -81467.3553 716.6687 0.0000 0.0000 24238.8963 -37017.1036 308.0310 -61256.0000 -36839.1051 311.2269 62.0596 113.5145 350386.2874 9.9787 11.6130 LDB: ============= START OF LOAD BALANCING ============== 26966.7 LDB: ============== END OF LOAD BALANCING =============== 26966.7 LDB: =============== DONE WITH MIGRATION ================ 26966.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26967.1 LDB: Largest compute 2466 load 0.043419 is 13.1% of average load 0.330626 LDB: Average compute 0.012439 is 3.8% of average load 0.330626 LDB: TIME 26967.1 LOAD: AVG 0.330626 MAX 0.356742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26967.1 LOAD: AVG 0.330626 MAX 0.356742 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26967.1 LOAD: AVG 0.330626 MAX 0.349979 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26967.1 LDB: =============== DONE WITH MIGRATION ================ 26967.1 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 106.776 123.828 9.58799 123.828 -123.642 -390.726 9.58799 -390.726 -218.374 GPRESSURE: 41470000 281.241 63.5149 -12.2767 1.74521 -168.797 -347.701 -120.379 -414.327 -237.709 PRESSAVG: 41470000 -45.9667 -41.8403 16.515 -41.8403 10.6675 13.5548 16.515 13.5548 -10.4474 GPRESSAVG: 41470000 -44.0139 -42.5739 15.8983 -38.8697 8.56661 11.5324 17.4374 13.8287 -11.3174 TIMING: 41470000 CPU: 26967.5, 0.00978441/step Wall: 26967.5, 0.0097844/step, 23.1836 hours remaining, 3926.648438 MB of memory 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 1926.2045 10434.7792 6866.3497 85.5651 -81487.3720 523.4372 0.0000 0.0000 24382.1915 -37268.8447 309.8521 -61651.0362 -37096.3793 309.8309 -78.4134 -41.7551 349385.9195 -15.2489 -15.5882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41470000 PRESSURE: 41470500 83.4405 17.4882 -420.412 17.4882 730.32 47.5313 -420.412 47.5313 111.17 GPRESSURE: 41470500 185.484 169.259 -365.307 17.2947 817.801 -120.025 -392.953 194.588 66.9665 PRESSAVG: 41470500 51.8989 -7.82222 5.85817 -7.82222 -71.2464 32.0492 5.85817 32.0492 12.2268 GPRESSAVG: 41470500 51.6319 -7.48553 6.5295 -7.84826 -73.3757 33.2095 8.38437 31.9144 11.4739 TIMING: 41470500 CPU: 26972.3, 0.00968272/step Wall: 26972.3, 0.00968272/step, 22.9413 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41470500 1922.0299 10440.8830 6900.7352 80.7564 -81627.7540 713.8768 0.0000 0.0000 24399.0625 -37170.4103 310.0665 -61569.4728 -36999.8068 310.7844 308.3101 356.7506 350022.9705 -2.3736 -3.4233 PRESSURE: 41471000 -390.333 213.412 54.6249 213.412 -500.668 274.489 54.6249 274.489 16.3537 GPRESSURE: 41471000 -409.537 210.348 40.6527 51.2635 -393.525 447.857 16.9755 213.873 58.0447 PRESSAVG: 41471000 31.1384 -10.3219 -22.611 -10.3219 -2.26366 11.6846 -22.611 11.6846 21.2395 GPRESSAVG: 41471000 31.1114 -11.2584 -23.692 -11.4214 -3.39934 11.7949 -23.4322 10.8811 21.0176 TIMING: 41471000 CPU: 26977.2, 0.00975046/step Wall: 26977.2, 0.00975046/step, 23.1005 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41471000 1971.6570 10457.4749 6936.9442 87.9640 -81617.2565 639.8013 0.0000 0.0000 24357.0388 -37166.3763 309.5324 -61523.4151 -36993.6181 309.9367 -291.5492 -248.3391 350445.4679 16.7048 16.2432 LDB: ============= START OF LOAD BALANCING ============== 26982.3 LDB: ============== END OF LOAD BALANCING =============== 26982.3 LDB: =============== DONE WITH MIGRATION ================ 26982.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26982.7 LDB: Largest compute 2466 load 0.043947 is 13.3% of average load 0.330383 LDB: Average compute 0.012456 is 3.8% of average load 0.330383 LDB: TIME 26982.7 LOAD: AVG 0.330383 MAX 0.353034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26982.7 LOAD: AVG 0.330383 MAX 0.353034 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26982.7 LOAD: AVG 0.330383 MAX 0.349408 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26982.7 LDB: =============== DONE WITH MIGRATION ================ 26982.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41471500 120.79 -238.714 -21.3776 -238.714 108.204 -80.5506 -21.3776 -80.5506 -11.027 GPRESSURE: 41471500 161.206 -240.925 0.210461 -212.046 73.9091 -236.426 -85.2311 58.1899 45.3311 PRESSAVG: 41471500 -36.5997 8.56019 8.41892 8.56019 38.211 12.0819 8.41892 12.0819 -3.31815 GPRESSAVG: 41471500 -36.9257 7.71832 8.74487 9.99235 40.3412 11.1199 5.86731 14.8084 -3.5077 TIMING: 41471500 CPU: 26982.1, 0.00970567/step Wall: 26982.1, 0.00970568/step, 22.993 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41471500 1976.4933 10548.5189 6913.9698 85.3013 -81549.0881 880.5282 0.0000 0.0000 24247.1048 -36897.1719 308.1354 -61144.2767 -36729.6484 310.4320 72.6555 93.4820 350089.5570 -0.5689 -0.0307 PRESSURE: 41472000 -76.7155 158.156 119.186 158.156 -237.355 23.7363 119.186 23.7363 -590.525 GPRESSURE: 41472000 -162.178 158.074 59.1525 415.723 -142.486 76.8229 -6.73891 291.249 -474.28 PRESSAVG: 41472000 -73.8616 -40.2016 -48.1433 -40.2016 50.1028 69.5823 -48.1433 69.5823 8.81489 GPRESSAVG: 41472000 -72.2529 -39.5665 -49.6456 -39.6678 49.4192 70.3237 -48.6434 69.5585 8.90387 TIMING: 41472000 CPU: 26986.9, 0.00969157/step Wall: 26986.9, 0.00969157/step, 22.9583 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41472000 1922.0450 10419.2562 6906.7634 89.6593 -81304.2577 670.2004 0.0000 0.0000 24618.9244 -36677.4089 312.8605 -61296.3333 -36493.4445 311.0820 -301.5319 -259.6480 350322.1636 -4.9813 -4.6433 PRESSURE: 41472500 381.248 154.846 -16.4089 154.846 375.097 373.529 -16.4089 373.529 325.343 GPRESSURE: 41472500 420.505 -11.3152 38.7068 315.789 458.285 379.552 -242.321 382.482 283.8 PRESSAVG: 41472500 -42.0625 -37.5826 -51.7618 -37.5826 63.6912 4.50632 -51.7618 4.50632 3.88137 GPRESSAVG: 41472500 -42.526 -35.5653 -52.6913 -38.2119 65.0976 4.72652 -51.8816 4.204 4.73467 TIMING: 41472500 CPU: 26991.8, 0.00970895/step Wall: 26991.8, 0.00970895/step, 22.9981 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41472500 1879.0648 10436.1575 6941.8892 82.8105 -81426.0418 694.7374 0.0000 0.0000 24531.3732 -36860.0092 311.7479 -61391.3824 -36687.7055 311.3273 360.5627 387.5299 349921.9551 8.5034 9.1021 LDB: ============= START OF LOAD BALANCING ============== 26997.8 LDB: ============== END OF LOAD BALANCING =============== 26997.8 LDB: =============== DONE WITH MIGRATION ================ 26997.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26998.2 LDB: Largest compute 78 load 0.045140 is 13.6% of average load 0.330756 LDB: Average compute 0.012412 is 3.8% of average load 0.330756 LDB: TIME 26998.2 LOAD: AVG 0.330756 MAX 0.359304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 26998.2 LOAD: AVG 0.330756 MAX 0.359304 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 26998.2 LOAD: AVG 0.330756 MAX 0.350106 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 26998.2 LDB: =============== DONE WITH MIGRATION ================ 26998.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41473000 -210.447 -96.4848 -188.878 -96.4848 592.603 154.002 -188.878 154.002 355.966 GPRESSURE: 41473000 -90.8997 -93.3576 -144.588 -92.5843 401.394 210.519 -144.7 188.86 559.202 PRESSAVG: 41473000 -56.3664 -72.4949 -11.0415 -72.4949 34.3176 -9.82182 -11.0415 -9.82182 -28.6051 GPRESSAVG: 41473000 -56.6667 -73.842 -8.64242 -74.2874 33.4582 -9.78001 -9.52854 -11.1226 -28.4255 TIMING: 41473000 CPU: 26996.6, 0.00971542/step Wall: 26996.6, 0.00971542/step, 23.0121 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41473000 1873.6177 10348.3805 6897.2529 94.5172 -81115.8680 471.5493 0.0000 0.0000 24601.8554 -36828.6950 312.6436 -61430.5504 -36653.6972 310.8955 246.0406 289.8990 350642.0442 -16.8846 -17.2113 PRESSURE: 41473500 -65.2148 76.5996 167.939 76.5996 -321.128 44.6383 167.939 44.6383 11.3223 GPRESSURE: 41473500 33.3539 69.6431 164.432 18.0859 -358.692 269.753 142.1 -148.086 8.63672 PRESSAVG: 41473500 18.3454 29.9398 34.9098 29.9398 13.095 9.12177 34.9098 9.12177 6.49934 GPRESSAVG: 41473500 18.5729 31.771 35.0245 29.5702 13.8754 9.73395 34.1082 8.61934 6.82755 TIMING: 41473500 CPU: 27001.5, 0.00971426/step Wall: 27001.5, 0.00971426/step, 23.0079 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41473500 1882.6903 10362.1248 6881.0620 87.9290 -81491.2887 743.8767 0.0000 0.0000 24474.1481 -37059.4579 311.0207 -61533.6060 -36876.2555 310.1343 -125.0068 -105.5673 350585.9619 12.6466 13.0920 PRESSURE: 41474000 -727.357 -162.589 -264.618 -162.589 -388.188 -14.0381 -264.618 -14.0381 11.0123 GPRESSURE: 41474000 -693.493 -250.374 -234.727 -186.067 -336.943 71.5862 -155.418 -140.348 -77.3109 PRESSAVG: 41474000 29.2451 -64.0474 24.8297 -64.0474 -49.5868 -24.0606 24.8297 -24.0606 -15.1247 GPRESSAVG: 41474000 29.9464 -65.526 24.6752 -63.202 -48.6905 -25.8263 23.9848 -25.7286 -15.4516 TIMING: 41474000 CPU: 27006.3, 0.00966807/step Wall: 27006.3, 0.00966807/step, 22.8972 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41474000 1860.9206 10251.0426 6969.3769 85.1209 -81256.0199 545.2044 0.0000 0.0000 24401.4214 -37142.9330 310.0964 -61544.3544 -36951.6904 309.8296 -368.1777 -369.2488 351534.4616 -11.8221 -11.3985 PRESSURE: 41474500 -253.12 189.3 -41.6473 189.3 -482.923 -28.0124 -41.6473 -28.0124 285.267 GPRESSURE: 41474500 -214.943 103.179 -124.622 157.691 -305.69 -76.4747 107.629 -21.4901 199.893 PRESSAVG: 41474500 80.2676 -12.4326 8.79659 -12.4326 -91.444 55.3156 8.79659 55.3156 -7.0171 GPRESSAVG: 41474500 79.7256 -12.3508 9.09059 -11.9124 -91.2358 56.3579 10.1979 55.6678 -6.50251 TIMING: 41474500 CPU: 27011.2, 0.00970075/step Wall: 27011.2, 0.00970075/step, 22.9733 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41474500 1934.1138 10467.5594 6913.5710 99.1710 -81583.6659 714.3017 0.0000 0.0000 24392.4299 -37062.5191 309.9822 -61454.9490 -36896.6164 310.2215 -150.2589 -106.9135 349805.3790 -6.0645 -6.0042 LDB: ============= START OF LOAD BALANCING ============== 27013.3 LDB: ============== END OF LOAD BALANCING =============== 27013.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27013.3 LDB: ============= START OF LOAD BALANCING ============== 27013.7 LDB: Largest compute 2528 load 0.041456 is 12.5% of average load 0.330695 LDB: Average compute 0.012428 is 3.8% of average load 0.330695 LDB: TIME 27013.7 LOAD: AVG 0.330695 MAX 0.36467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27013.7 LOAD: AVG 0.330695 MAX 0.36467 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27013.7 LOAD: AVG 0.330695 MAX 0.350357 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27013.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27013.7 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 150.116 193.583 89.0785 193.583 -68.0324 23.1275 89.0785 23.1275 -68.3924 GPRESSURE: 41475000 42.5345 89.5635 -36.5211 154.948 -65.2849 107.309 199.178 -56.5268 90.9881 PRESSAVG: 41475000 19.8517 -44.3492 29.7621 -44.3492 -48.841 7.50995 29.7621 7.50995 2.28853 GPRESSAVG: 41475000 19.6339 -44.3907 29.6641 -46.318 -49.0617 7.45424 29.9308 8.35987 3.37267 TIMING: 41475000 CPU: 27016, 0.0097861/step Wall: 27016, 0.0097861/step, 23.174 hours remaining, 3926.648438 MB of memory 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 1888.7401 10491.5947 7025.3036 70.6064 -81995.0715 938.5521 0.0000 0.0000 24239.9241 -37340.3505 308.0441 -61580.2746 -37158.1159 310.1650 4.5637 22.7459 348172.9143 -8.9003 -8.6850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41475000 PRESSURE: 41475500 631.997 121.266 -195.136 121.266 1151.91 153.118 -195.136 153.118 334.837 GPRESSURE: 41475500 669.699 45.6707 -279.145 152.999 1076.85 37.4723 -88.3473 155.352 347.713 PRESSAVG: 41475500 -39.2805 -69.317 -2.28637 -69.317 8.09348 -16.4123 -2.28637 -16.4123 -10.6501 GPRESSAVG: 41475500 -39.0287 -67.682 -2.62066 -69.545 10.3033 -15.899 -1.95197 -18.434 -9.60391 TIMING: 41475500 CPU: 27020.9, 0.0097044/step Wall: 27020.9, 0.0097044/step, 22.9792 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41475500 1893.9498 10436.7447 6893.4497 100.7572 -82150.8738 998.9749 0.0000 0.0000 24211.6253 -37615.3723 307.6845 -61826.9976 -37445.7638 307.9874 706.2476 698.0866 347397.6440 -13.9457 -12.7765 PRESSURE: 41476000 -72.2662 -243.516 -20.2077 -243.516 -175.421 146.835 -20.2077 146.835 -47.0346 GPRESSURE: 41476000 138.864 -123.48 -9.81174 -213.879 -209.764 186.436 51.5436 234.385 -103.846 PRESSAVG: 41476000 46.1527 -6.30761 52.4522 -6.30761 27.0002 20.1407 52.4522 20.1407 -29.0586 GPRESSAVG: 41476000 47.0428 -6.08399 53.0423 -4.50589 25.7715 22.1285 52.6166 20.195 -30.902 TIMING: 41476000 CPU: 27025.7, 0.00962229/step Wall: 27025.7, 0.00962229/step, 22.7834 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41476000 1983.6259 10441.1982 6945.9672 97.4614 -81441.4749 576.4110 0.0000 0.0000 24254.1952 -37142.6161 308.2255 -61396.8113 -36971.0555 308.9041 -98.2405 -58.2488 349903.7674 14.6981 13.9708 LDB: ============= START OF LOAD BALANCING ============== 27028.9 LDB: ============== END OF LOAD BALANCING =============== 27028.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27028.9 LDB: ============= START OF LOAD BALANCING ============== 27029.3 LDB: Largest compute 2570 load 0.044720 is 13.5% of average load 0.331390 LDB: Average compute 0.012479 is 3.8% of average load 0.331390 LDB: TIME 27029.3 LOAD: AVG 0.33139 MAX 0.365989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27029.3 LOAD: AVG 0.33139 MAX 0.365989 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27029.3 LOAD: AVG 0.33139 MAX 0.350839 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27029.3 LDB: =============== DONE WITH MIGRATION ================ 27029.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41476500 -133.605 26.9715 -125.773 26.9715 273.243 292.339 -125.773 292.339 -519.344 GPRESSURE: 41476500 -71.0304 156.202 -122.831 83.121 377.421 324.385 -79.7332 285.282 -597.938 PRESSAVG: 41476500 23.9593 7.84346 52.2226 7.84346 17.1671 59.5216 52.2226 59.5216 11.4205 GPRESSAVG: 41476500 22.7417 6.18067 52.3908 7.63739 18.9874 58.9269 51.0159 58.1988 12.041 TIMING: 41476500 CPU: 27030.6, 0.00975639/step Wall: 27030.6, 0.00975639/step, 23.0996 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41476500 1997.0757 10479.2128 6921.9312 98.5135 -81321.4579 616.5447 0.0000 0.0000 24164.3731 -37043.8070 307.0840 -61208.1801 -36878.0885 310.4922 -126.5689 -97.1826 350651.0883 17.5156 17.9234 PRESSURE: 41477000 -101.641 264.904 -36.3014 264.904 -420.554 -439.632 -36.3014 -439.632 -80.3957 GPRESSURE: 41477000 -39.2385 301.674 -81.3303 366.922 -325.079 -252.611 -48.3357 -369.781 -162.557 PRESSAVG: 41477000 -1.19013 44.8561 -31.7352 44.8561 42.3792 -59.0589 -31.7352 -59.0589 -4.94423 GPRESSAVG: 41477000 -2.71174 45.9585 -30.6817 45.3597 41.3075 -58.9917 -32.709 -58.5925 -3.91907 TIMING: 41477000 CPU: 27035.4, 0.00963618/step Wall: 27035.4, 0.00963618/step, 22.8137 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41477000 1916.6016 10428.6388 6936.0120 100.1751 -81356.8981 560.9069 0.0000 0.0000 24257.0054 -37157.5581 308.2612 -61414.5636 -36977.9492 309.8931 -200.8637 -175.6250 350736.0085 12.0816 11.5589 PRESSURE: 41477500 -311.83 -196.41 300.831 -196.41 448.161 39.8752 300.831 39.8752 -62.8163 GPRESSURE: 41477500 -236.676 -120.161 247.815 -24.8721 423.76 60.0625 274.955 1.84015 -85.4718 PRESSAVG: 41477500 -43.9688 14.2122 7.5332 14.2122 63.0667 -42.0536 7.5332 -42.0536 13.614 GPRESSAVG: 41477500 -42.3922 11.2712 5.55408 14.0308 61.4508 -43.0836 7.32372 -41.0772 11.8243 TIMING: 41477500 CPU: 27040.2, 0.00964241/step Wall: 27040.2, 0.00964241/step, 22.8271 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41477500 1865.2810 10478.4732 6959.1798 99.4736 -81434.9516 635.4660 0.0000 0.0000 24500.4267 -36896.6513 311.3546 -61397.0781 -36719.8455 310.3899 24.5047 33.8708 350747.6739 10.9040 10.2943 LDB: ============= START OF LOAD BALANCING ============== 27044.3 LDB: ============== END OF LOAD BALANCING =============== 27044.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27044.3 LDB: ============= START OF LOAD BALANCING ============== 27044.7 LDB: Largest compute 2559 load 0.042289 is 12.8% of average load 0.329595 LDB: Average compute 0.012490 is 3.8% of average load 0.329595 LDB: TIME 27044.7 LOAD: AVG 0.329595 MAX 0.35455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27044.7 LOAD: AVG 0.329595 MAX 0.35455 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27044.7 LOAD: AVG 0.329595 MAX 0.347865 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27044.7 LDB: =============== DONE WITH MIGRATION ================ 27044.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41478000 -127.001 59.0541 329.558 59.0541 -336.875 -86.9588 329.558 -86.9588 -187.218 GPRESSURE: 41478000 -146.279 -96.9452 365.917 177.59 -359.259 88.1496 236.831 -126.29 -107.801 PRESSAVG: 41478000 -13.0669 -12.8384 -51.2725 -12.8384 65.4969 -65.4827 -51.2725 -65.4827 23.1147 GPRESSAVG: 41478000 -14.2512 -12.6746 -50.1045 -11.6421 67.4188 -63.7799 -52.0188 -66.3925 22.2179 TIMING: 41478000 CPU: 27045, 0.00962018/step Wall: 27045, 0.00962018/step, 22.7731 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41478000 1932.2129 10267.5738 6946.5452 97.1992 -81052.5154 508.6149 0.0000 0.0000 24361.8575 -36938.5118 309.5937 -61300.3693 -36753.1717 311.0965 -217.0315 -204.4461 351461.2022 25.1815 25.1285 PRESSURE: 41478500 17.5818 88.5687 -200.561 88.5687 5.57735 168.661 -200.561 168.661 -21.4216 GPRESSURE: 41478500 35.2416 144.221 38.4375 47.2831 109.308 182.859 -140.88 112.104 -9.86215 PRESSAVG: 41478500 67.3052 48.5634 -21.2207 48.5634 -28.0759 50.1926 -21.2207 50.1926 -5.1239 GPRESSAVG: 41478500 69.872 50.6221 -20.0596 46.3107 -30.6919 47.8736 -22.0797 52.3389 -6.09719 TIMING: 41478500 CPU: 27049.9, 0.00963658/step Wall: 27049.9, 0.00963658/step, 22.8106 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41478500 2002.8594 10287.0149 6949.6003 81.6376 -81229.6239 698.6773 0.0000 0.0000 24379.5176 -36830.3168 309.8181 -61209.8344 -36656.1884 310.1045 0.5792 44.8958 350696.7812 11.3685 11.0276 PRESSURE: 41479000 281.622 -120.845 206.948 -120.845 57.5284 52.2168 206.948 52.2168 39.0125 GPRESSURE: 41479000 302.306 34.4403 273.566 -64.8624 138.744 -9.04475 157.439 144.315 -22.1371 PRESSAVG: 41479000 48.8674 32.948 -48.5016 32.948 -34.2683 61.1483 -48.5016 61.1483 -22.401 GPRESSAVG: 41479000 48.1476 32.1336 -48.0244 34.5626 -34.5928 61.3797 -50.9003 61.5223 -21.6562 TIMING: 41479000 CPU: 27054.7, 0.00960771/step Wall: 27054.7, 0.0096077/step, 22.7409 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41479000 1907.2984 10335.0196 6917.8866 97.0464 -81445.8858 544.1754 0.0000 0.0000 24504.1965 -37140.2629 311.4025 -61644.4594 -36963.6492 309.3942 126.0543 139.6376 348789.5019 -2.6006 -2.7005 LDB: ============= START OF LOAD BALANCING ============== 27059.7 LDB: ============== END OF LOAD BALANCING =============== 27059.7 LDB: =============== DONE WITH MIGRATION ================ 27059.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27060.1 LDB: Largest compute 78 load 0.044669 is 13.5% of average load 0.329793 LDB: Average compute 0.012424 is 3.8% of average load 0.329793 LDB: TIME 27060.1 LOAD: AVG 0.329793 MAX 0.36026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27060.1 LOAD: AVG 0.329793 MAX 0.36026 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27060.1 LOAD: AVG 0.329793 MAX 0.349358 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27060.1 LDB: =============== DONE WITH MIGRATION ================ 27060.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41479500 228.012 62.8527 290.358 62.8527 129.432 137.813 290.358 137.813 9.50564 GPRESSURE: 41479500 296.814 58.8937 271.397 12.8008 141.075 37.7394 60.2554 247.236 15.2235 PRESSAVG: 41479500 47.2659 -1.57802 -33.8465 -1.57802 -48.8392 20.3149 -33.8465 20.3149 21.4251 GPRESSAVG: 41479500 47.0525 -1.94151 -35.4543 -2.75622 -50.7372 19.4229 -32.6488 21.3435 21.428 TIMING: 41479500 CPU: 27059.5, 0.00967281/step Wall: 27059.5, 0.00967281/step, 22.8937 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41479500 1900.2627 10367.2067 6850.0790 87.9947 -81460.3677 597.7023 0.0000 0.0000 24366.3395 -37290.7828 309.6506 -61657.1223 -37107.1033 310.1864 122.3164 151.0374 349873.0989 6.6173 5.9144 WRITING COORDINATES TO DCD FILE AT STEP 41480000 WRITING COORDINATES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41480000 68.345 -230.589 53.1603 -230.589 -573.62 158.354 53.1603 158.354 -297.405 GPRESSURE: 41480000 92.7736 -382.726 33.9482 -203.939 -524.558 199.541 276.481 -7.01077 -309.182 PRESSAVG: 41480000 13.3671 2.54574 27.7109 2.54574 -7.35242 -13.4454 27.7109 -13.4454 14.676 GPRESSAVG: 41480000 15.8053 2.8362 27.3651 0.71796 -8.95831 -13.8268 28.268 -12.7452 13.7682 TIMING: 41480000 CPU: 27064.3, 0.00966496/step Wall: 27064.3, 0.00966496/step, 22.8737 hours remaining, 3926.648438 MB of memory 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 1836.5426 10383.4507 6804.9031 87.8453 -81299.2404 544.7631 0.0000 0.0000 24342.7134 -37299.0222 309.3504 -61641.7356 -37118.9249 309.1244 -267.5602 -246.9890 351159.4606 6.8969 6.8717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41480000 PRESSURE: 41480500 -672.482 152.557 366.448 152.557 -535.66 -333.185 366.448 -333.185 -874.313 GPRESSURE: 41480500 -597.191 359.695 308.715 67.2559 -553.763 -236.447 473.883 -384.902 -889.59 PRESSAVG: 41480500 83.7621 51.652 26.1274 51.652 -44.5549 11.7452 26.1274 11.7452 -34.0575 GPRESSAVG: 41480500 81.5171 53.0303 26.3654 52.7885 -43.4457 12.7073 26.6513 11.228 -34.9527 TIMING: 41480500 CPU: 27069.1, 0.00960498/step Wall: 27069.1, 0.00960498/step, 22.7305 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41480500 1877.7205 10408.2561 6911.6434 94.9136 -81226.6698 367.6132 0.0000 0.0000 24277.6337 -37288.8893 308.5233 -61566.5230 -37104.3663 308.7985 -694.1518 -680.1812 350459.8493 1.7166 1.0396 LDB: ============= START OF LOAD BALANCING ============== 27075.2 LDB: ============== END OF LOAD BALANCING =============== 27075.2 LDB: =============== DONE WITH MIGRATION ================ 27075.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27075.6 LDB: Largest compute 78 load 0.043167 is 13.0% of average load 0.330997 LDB: Average compute 0.012493 is 3.8% of average load 0.330997 LDB: TIME 27075.6 LOAD: AVG 0.330997 MAX 0.353558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27075.6 LOAD: AVG 0.330997 MAX 0.353558 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27075.6 LOAD: AVG 0.330997 MAX 0.350134 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27075.6 LDB: =============== DONE WITH MIGRATION ================ 27075.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41481000 6.54296 -174.349 267.986 -174.349 135.238 74.5795 267.986 74.5795 409.916 GPRESSURE: 41481000 144.665 -173.959 168.899 -147.573 214.592 188.216 388.65 115.773 310.001 PRESSAVG: 41481000 2.358 -17.9688 25.951 -17.9688 42.9243 27.0987 25.951 27.0987 11.0331 GPRESSAVG: 41481000 4.09859 -19.1391 25.6035 -18.5494 42.4017 25.7376 23.5809 28.9496 9.81095 TIMING: 41481000 CPU: 27074, 0.00965621/step Wall: 27074, 0.00965621/step, 22.8504 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41481000 1934.6536 10465.9379 6939.1032 86.1353 -81341.4065 547.4898 0.0000 0.0000 24385.7907 -36982.2961 309.8978 -61368.0868 -36808.6475 309.8024 183.8989 223.0859 349761.0507 18.7718 18.7704 PRESSURE: 41481500 92.0474 161.64 419.271 161.64 -54.9627 49.1418 419.271 49.1418 -288.041 GPRESSURE: 41481500 129.484 181.34 455.437 176.599 -117.897 168.94 208.781 -175.199 -189.642 PRESSAVG: 41481500 -28.1501 33.2231 57.8043 33.2231 10.6519 46.3831 57.8043 46.3831 -11.483 GPRESSAVG: 41481500 -28.8541 33.9347 56.6015 34.5707 10.3082 47.2388 59.3371 45.0222 -11.3381 TIMING: 41481500 CPU: 27078.8, 0.00960626/step Wall: 27078.8, 0.00960626/step, 22.7308 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41481500 1887.7474 10442.2511 6893.5929 91.5986 -81277.6322 540.7412 0.0000 0.0000 24322.0645 -37099.6364 309.0880 -61421.7009 -36914.6273 309.7662 -83.6520 -59.3519 349583.1926 -9.6604 -9.9613 PRESSURE: 41482000 -1.7807 -223.182 103.539 -223.182 3.52704 263.748 103.539 263.748 -47.4147 GPRESSURE: 41482000 69.0393 -225.627 12.4306 21.1353 -36.1538 301.191 34.1201 73.2884 -14.3611 PRESSAVG: 41482000 14.5133 50.901 26.9403 50.901 21.4425 -19.6034 26.9403 -19.6034 7.19993 GPRESSAVG: 41482000 13.4941 51.7308 26.2559 48.8165 21.0507 -19.2497 23.1013 -20.4716 7.16609 TIMING: 41482000 CPU: 27083.6, 0.00974564/step Wall: 27083.6, 0.00974564/step, 23.0593 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41482000 1885.0864 10401.2568 6903.1465 88.4401 -81464.4438 604.2266 0.0000 0.0000 24291.6984 -37290.5890 308.7021 -61582.2874 -37111.1762 309.8690 -15.2228 6.1748 350294.9666 14.3852 13.9036 PRESSURE: 41482500 -398.041 -174.202 244.72 -174.202 -87.2218 -61.7738 244.72 -61.7738 346.196 GPRESSURE: 41482500 -233.174 -26.8667 307.574 -145.484 -131.191 -111.075 246.929 -2.25695 328.652 PRESSAVG: 41482500 -39.4604 24.1031 1.0437 24.1031 15.7686 41.5577 1.0437 41.5577 -0.0589881 GPRESSAVG: 41482500 -39.7815 24.4869 -2.69894 26.11 15.7382 39.8417 0.6598 43.352 0.443756 TIMING: 41482500 CPU: 27088.5, 0.00969643/step Wall: 27088.5, 0.00969643/step, 22.9415 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41482500 1832.7974 10263.7140 6886.6252 106.0949 -81426.8595 667.8946 0.0000 0.0000 24265.2882 -37404.4453 308.3664 -61669.7335 -37232.9689 308.6619 -46.3557 -11.9041 349917.9890 -7.9169 -7.8665 LDB: ============= START OF LOAD BALANCING ============== 27090.7 LDB: ============== END OF LOAD BALANCING =============== 27090.7 LDB: =============== DONE WITH MIGRATION ================ 27090.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27091.1 LDB: Largest compute 2463 load 0.045703 is 13.8% of average load 0.332239 LDB: Average compute 0.012496 is 3.8% of average load 0.332239 LDB: TIME 27091.1 LOAD: AVG 0.332239 MAX 0.354383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27091.1 LOAD: AVG 0.332239 MAX 0.354383 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27091.1 LOAD: AVG 0.332239 MAX 0.351846 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27091.1 LDB: =============== DONE WITH MIGRATION ================ 27091.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41483000 -509.706 42.6438 189.128 42.6438 129.37 51.3014 189.128 51.3014 -20.6064 GPRESSURE: 41483000 -497.741 -26.6917 158.317 -16.6795 118.34 60.4274 -96.728 55.2992 -31.5538 PRESSAVG: 41483000 -38.141 7.86308 -6.03503 7.86308 30.4174 -12.8498 -6.03503 -12.8498 12.546 GPRESSAVG: 41483000 -38.5775 6.73363 -4.40074 7.93638 30.7386 -12.097 -7.22539 -11.947 13.0586 TIMING: 41483000 CPU: 27093.3, 0.00970499/step Wall: 27093.3, 0.00970499/step, 22.9604 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41483000 1902.3451 10418.3700 6914.5137 83.5746 -81346.1742 529.1761 0.0000 0.0000 24228.6628 -37269.5319 307.9010 -61498.1948 -37096.9454 308.5393 -133.6474 -136.9847 351125.0573 1.6075 1.7399 PRESSURE: 41483500 -460.238 -17.7112 74.3452 -17.7112 539.304 -74.8498 74.3452 -74.8498 -61.4166 GPRESSURE: 41483500 -464.186 -117.724 41.7808 -160.345 488.222 -26.7354 7.97057 249.503 26.11 PRESSAVG: 41483500 -89.8384 -9.62967 -26.7999 -9.62967 89.4499 13.3234 -26.7999 13.3234 30.9919 GPRESSAVG: 41483500 -88.8623 -8.80392 -27.9271 -9.60957 89.7448 12.9788 -28.4478 12.7988 31.2206 TIMING: 41483500 CPU: 27098.2, 0.00963396/step Wall: 27098.2, 0.00963396/step, 22.791 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41483500 1860.1917 10448.5070 6956.5714 105.7151 -81370.6528 683.9039 0.0000 0.0000 24509.3630 -36806.4008 311.4682 -61315.7638 -36620.7686 309.9349 5.8833 16.7156 352211.7942 10.2011 10.7010 PRESSURE: 41484000 303.843 232.213 215.032 232.213 234.115 35.8394 215.032 35.8394 -10.4544 GPRESSURE: 41484000 387.962 292.649 207.265 212.803 400.778 -46.0754 215.819 201.506 -204.624 PRESSAVG: 41484000 -42.5919 38.9869 -58.0933 38.9869 40.977 9.62664 -58.0933 9.62664 -14.1196 GPRESSAVG: 41484000 -42.8491 38.401 -60.485 40.5373 40.0242 9.83295 -56.2568 10.2154 -14.2893 TIMING: 41484000 CPU: 27103, 0.00964398/step Wall: 27103, 0.00964398/step, 22.8134 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41484000 1901.8741 10473.5438 6870.3234 92.7879 -81603.1180 722.8353 0.0000 0.0000 24544.3914 -36997.3620 311.9133 -61541.7535 -36821.8910 310.2682 175.8347 194.7051 350805.9730 -5.2449 -5.7048 LDB: ============= START OF LOAD BALANCING ============== 27106.1 LDB: ============== END OF LOAD BALANCING =============== 27106.1 LDB: =============== DONE WITH MIGRATION ================ 27106.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27106.5 LDB: Largest compute 78 load 0.044111 is 13.4% of average load 0.329421 LDB: Average compute 0.012438 is 3.8% of average load 0.329421 LDB: TIME 27106.5 LOAD: AVG 0.329421 MAX 0.355006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27106.5 LOAD: AVG 0.329421 MAX 0.355006 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27106.5 LOAD: AVG 0.329421 MAX 0.348381 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27106.5 LDB: =============== DONE WITH MIGRATION ================ 27106.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41484500 201.869 205.576 -257.584 205.576 133.445 314.765 -257.584 314.765 -45.7067 GPRESSURE: 41484500 29.0604 343.064 -353.033 170.363 244.613 261.784 -80.1212 123.464 82.9302 PRESSAVG: 41484500 22.3022 42.9339 -39.5209 42.9339 11.486 25.9611 -39.5209 25.9611 2.68186 GPRESSAVG: 41484500 22.3696 43.6444 -36.8406 42.5719 10.69 24.321 -43.1797 25.6288 4.12803 TIMING: 41484500 CPU: 27107.8, 0.00970871/step Wall: 27107.8, 0.00970871/step, 22.9651 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41484500 1879.8485 10602.1972 6881.8017 93.0794 -81649.9047 759.2515 0.0000 0.0000 24243.4724 -37190.2539 308.0892 -61433.7263 -37023.1969 310.0716 96.5359 118.8680 350589.9600 12.1567 12.3959 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 -115.445 -242.741 -49.3489 -242.741 558.919 42.1145 -49.3489 42.1145 60.6778 GPRESSURE: 41485000 -125.112 -375.842 2.23073 -155.612 525.064 165.404 -68.2152 174.985 184.1 PRESSAVG: 41485000 -45.2682 7.70678 -30.1768 7.70678 78.5764 -31.2509 -30.1768 -31.2509 -6.73842 GPRESSAVG: 41485000 -43.0812 5.74691 -29.6655 8.80345 80.1184 -31.2992 -29.4105 -31.4122 -7.57333 TIMING: 41485000 CPU: 27112.6, 0.00963494/step Wall: 27112.6, 0.00963495/step, 22.7893 hours remaining, 3926.648438 MB of memory 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 1927.1407 10413.4778 6879.5002 83.2528 -81503.2370 610.6631 0.0000 0.0000 24408.3430 -37180.8595 310.1844 -61589.2025 -37003.4879 309.1495 168.0505 194.6843 350542.4623 8.8566 9.8213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41485000 PRESSURE: 41485500 -8.09545 75.778 -176.891 75.778 78.7982 -253.704 -176.891 -253.704 116.141 GPRESSURE: 41485500 -117.155 51.6312 -74.2549 32.619 101.975 -289.463 -139.929 -176.031 192.202 PRESSAVG: 41485500 4.88353 -5.67999 -44.5622 -5.67999 -6.53765 -14.8544 -44.5622 -14.8544 -0.0826633 GPRESSAVG: 41485500 8.44386 -4.03606 -43.4979 -6.52554 -7.77851 -13.5895 -44.353 -14.9249 0.00919567 TIMING: 41485500 CPU: 27117.5, 0.00963808/step Wall: 27117.5, 0.00963808/step, 22.7954 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41485500 1942.6521 10459.0876 6849.9564 83.8297 -81306.9528 411.8783 0.0000 0.0000 24249.0085 -37310.5401 308.1596 -61559.5486 -37142.2505 309.7246 62.2814 59.0072 350393.4590 -0.5789 0.2248 LDB: ============= START OF LOAD BALANCING ============== 27121.6 LDB: ============== END OF LOAD BALANCING =============== 27121.6 LDB: =============== DONE WITH MIGRATION ================ 27121.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27122 LDB: Largest compute 78 load 0.047088 is 14.3% of average load 0.329222 LDB: Average compute 0.012420 is 3.8% of average load 0.329222 LDB: TIME 27122 LOAD: AVG 0.329222 MAX 0.360741 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27122 LOAD: AVG 0.329222 MAX 0.360741 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27122 LOAD: AVG 0.329222 MAX 0.347933 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27122 LDB: =============== DONE WITH MIGRATION ================ 27122 Info: useSync: 1 useProxySync: 0 PRESSURE: 41486000 61.1173 -134.934 -166.342 -134.934 -251.265 -130.149 -166.342 -130.149 -121.651 GPRESSURE: 41486000 37.1386 -282.536 -73.1566 -99.4529 -250.194 -163.846 -118.588 -150.046 -37.46 PRESSAVG: 41486000 -32.2498 -16.0323 -2.40871 -16.0323 -2.16011 -99.1488 -2.40871 -99.1488 9.95233 GPRESSAVG: 41486000 -33.6409 -16.343 -2.74162 -14.9972 -2.1874 -98.3113 -0.908893 -97.8292 9.03814 TIMING: 41486000 CPU: 27122.3, 0.0097531/step Wall: 27122.3, 0.0097531/step, 23.0661 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41486000 1868.6392 10476.3691 6867.6191 103.2182 -81154.8217 382.4418 0.0000 0.0000 24353.8600 -37102.6742 309.4920 -61456.5342 -36929.3291 308.6415 -103.9329 -83.5052 350886.2600 -8.1525 -8.9300 PRESSURE: 41486500 -231.171 -40.4138 41.1377 -40.4138 -282.28 214.378 41.1377 214.378 -428.755 GPRESSURE: 41486500 -174.88 -224.439 -6.73708 28.4133 -299.449 266.395 -138.08 99.7353 -418.808 PRESSAVG: 41486500 -28.3437 -19.867 -9.55738 -19.867 -7.16218 -44.8263 -9.55738 -44.8263 13.7076 GPRESSAVG: 41486500 -26.4371 -19.5437 -10.0907 -20.2754 -8.50499 -45.1721 -10.5607 -46.4435 14.0659 TIMING: 41486500 CPU: 27127.2, 0.00968142/step Wall: 27127.2, 0.00968142/step, 22.8952 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41486500 1944.5791 10324.8019 6896.6806 96.6371 -81116.2328 393.2327 0.0000 0.0000 24398.3313 -37061.9701 310.0572 -61460.3013 -36879.7173 309.5839 -314.0688 -297.7125 350784.5636 -7.2661 -6.9587 PRESSURE: 41487000 215.145 174.753 146.033 174.753 621.458 41.6598 146.033 41.6598 -337.619 GPRESSURE: 41487000 192.397 372.302 96.7928 -41.4059 512.618 9.92142 137.434 137.853 -222.817 PRESSAVG: 41487000 -50.8607 -2.4772 0.64065 -2.4772 93.6066 -4.3025 0.64065 -4.3025 8.31147 GPRESSAVG: 41487000 -49.8926 -3.3136 -0.239263 -1.07477 92.2601 -5.15665 -0.177409 -2.81548 10.0609 TIMING: 41487000 CPU: 27132, 0.00968988/step Wall: 27132, 0.00968988/step, 22.9139 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41487000 1975.5327 10458.5692 6860.2364 94.6990 -81453.8518 678.9982 0.0000 0.0000 24530.9335 -36854.8828 311.7423 -61385.8163 -36680.1957 311.4787 166.3283 160.7330 349089.4840 17.0191 17.4761 LDB: ============= START OF LOAD BALANCING ============== 27137.1 LDB: ============== END OF LOAD BALANCING =============== 27137.1 LDB: =============== DONE WITH MIGRATION ================ 27137.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27137.5 LDB: Largest compute 78 load 0.047706 is 14.5% of average load 0.328959 LDB: Average compute 0.012427 is 3.8% of average load 0.328959 LDB: TIME 27137.5 LOAD: AVG 0.328959 MAX 0.35723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27137.5 LOAD: AVG 0.328959 MAX 0.35723 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27137.5 LOAD: AVG 0.328959 MAX 0.348452 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27137.5 LDB: =============== DONE WITH MIGRATION ================ 27137.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41487500 246.847 -90.1227 -188.02 -90.1227 -283.526 -284.59 -188.02 -284.59 -359.07 GPRESSURE: 41487500 199.717 -51.7059 -105.92 -90.0254 -280.153 -257.225 -107.229 -331.945 -283.473 PRESSAVG: 41487500 -2.47846 -4.78418 37.2115 -4.78418 24.2414 37.197 37.2115 37.197 9.60988 GPRESSAVG: 41487500 -2.27628 -4.62787 38.9285 -5.35766 22.2653 36.207 40.5133 36.8133 9.14543 TIMING: 41487500 CPU: 27136.9, 0.00969301/step Wall: 27136.9, 0.00969301/step, 22.9199 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41487500 1944.1103 10539.0548 6870.8875 90.6267 -81077.8519 490.2067 0.0000 0.0000 24485.3447 -36657.6212 311.1629 -61142.9659 -36482.3987 311.9088 -131.9164 -121.3031 350476.5265 10.4576 9.7115 PRESSURE: 41488000 118.133 -116.201 -199.366 -116.201 187.373 4.96388 -199.366 4.96388 331.341 GPRESSURE: 41488000 132.534 -20.8836 -133.965 -71.6498 193.455 45.6996 -297.294 6.06822 413.629 PRESSAVG: 41488000 20.6645 -37.1244 -3.47477 -37.1244 17.4068 -4.05876 -3.47477 -4.05876 9.98303 GPRESSAVG: 41488000 20.8895 -36.4384 -4.23679 -34.4396 19.6179 -6.15965 -4.74985 -2.2708 10.9474 TIMING: 41488000 CPU: 27141.7, 0.00964966/step Wall: 27141.7, 0.00964966/step, 22.8161 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41488000 1943.9380 10496.7277 6900.6563 95.9539 -81026.0585 590.3565 0.0000 0.0000 24344.6020 -36653.8241 309.3744 -60998.4260 -36476.7028 311.1487 212.2826 246.5394 351821.3167 16.0181 17.1516 PRESSURE: 41488500 -420.541 82.4553 49.0399 82.4553 359.112 93.7699 49.0399 93.7699 -109.569 GPRESSURE: 41488500 -329.915 -97.9373 167.493 145.98 322.144 85.1109 101.957 250.269 -112.421 PRESSAVG: 41488500 -39.7073 -29.8117 -29.2521 -29.8117 -3.07221 -5.16971 -29.2521 -5.16971 -4.7013 GPRESSAVG: 41488500 -40.0482 -28.7882 -29.0576 -30.8567 -4.43978 -6.21728 -29.3937 -4.61236 -3.9418 TIMING: 41488500 CPU: 27146.5, 0.00960376/step Wall: 27146.5, 0.00960376/step, 22.7062 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41488500 1909.7154 10405.0080 6893.1515 88.5637 -81400.1459 700.6110 0.0000 0.0000 24517.4588 -36885.6375 311.5711 -61403.0963 -36714.8045 310.6693 -56.9995 -40.0640 350590.5898 -15.8269 -16.1433 LDB: ============= START OF LOAD BALANCING ============== 27152.5 LDB: ============== END OF LOAD BALANCING =============== 27152.5 LDB: =============== DONE WITH MIGRATION ================ 27152.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27152.9 LDB: Largest compute 78 load 0.047098 is 14.3% of average load 0.328684 LDB: Average compute 0.012447 is 3.8% of average load 0.328684 LDB: TIME 27152.9 LOAD: AVG 0.328684 MAX 0.358396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27152.9 LOAD: AVG 0.328684 MAX 0.358396 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27152.9 LOAD: AVG 0.328684 MAX 0.348169 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27152.9 LDB: =============== DONE WITH MIGRATION ================ 27152.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41489000 -460.766 -177.711 -312.443 -177.711 -418.407 339.646 -312.443 339.646 -1277.82 GPRESSURE: 41489000 -568.428 -169.893 -294.969 -187.48 -373.615 308.142 -259.183 414.376 -1122.83 PRESSAVG: 41489000 -13.5679 -36.1601 -26.9168 -36.1601 -12.7902 11.5572 -26.9168 11.5572 -13.1909 GPRESSAVG: 41489000 -15.2 -33.0362 -26.7859 -35.1889 -11.409 10.1736 -28.546 10.5569 -11.9673 TIMING: 41489000 CPU: 27151.3, 0.0095914/step Wall: 27151.3, 0.0095914/step, 22.6757 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41489000 1905.2817 10434.4824 6875.8210 84.1953 -81131.1145 296.1985 0.0000 0.0000 24350.8882 -37184.2475 309.4543 -61535.1357 -37000.9705 310.0251 -718.9960 -688.2896 350811.5525 -13.1830 -12.8588 PRESSURE: 41489500 243.352 211.131 276.988 211.131 113.976 -267.735 276.988 -267.735 159.404 GPRESSURE: 41489500 135.709 38.5617 334.799 171.471 272.554 -510.677 161.608 -301.784 148.773 PRESSAVG: 41489500 -6.79061 -21.4613 18.0019 -21.4613 -50.6601 41.8693 18.0019 41.8693 1.3219 GPRESSAVG: 41489500 -4.95955 -21.2235 18.324 -21.622 -50.0497 42.8766 16.7206 41.8562 -0.528214 TIMING: 41489500 CPU: 27156.1, 0.00963114/step Wall: 27156.1, 0.00963114/step, 22.7683 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41489500 1912.2586 10549.0026 6890.5758 93.6519 -81517.9623 705.7344 0.0000 0.0000 24326.0981 -37040.6408 309.1392 -61366.7389 -36860.7726 309.8355 172.2439 185.6788 351284.5700 -18.7096 -18.5125 PRESSURE: 41490000 161.71 212.897 -223.418 212.897 328.644 30.31 -223.418 30.31 654.542 GPRESSURE: 41490000 96.1533 194.729 -233.676 146.664 392.402 17.5123 -280.853 135.754 660.437 PRESSAVG: 41490000 -5.53858 -24.5757 11.1823 -24.5757 8.74822 60.2663 11.1823 60.2663 -18.5481 GPRESSAVG: 41490000 -6.86979 -26.0356 11.0008 -24.2658 7.56435 60.599 12.6878 60.9876 -19.3823 TIMING: 41490000 CPU: 27160.9, 0.00965152/step Wall: 27160.9, 0.00965152/step, 22.8151 hours remaining, 3926.648438 MB of memory 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 1899.1090 10588.3783 6944.5553 92.2010 -81577.4971 863.6635 0.0000 0.0000 24293.7143 -36895.8757 308.7277 -61189.5900 -36730.0394 310.8523 381.6320 382.9975 349997.6748 -5.1128 -6.2293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41490000 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: 41490500 -699.109 69.109 -85.8003 69.109 -316.218 -309.721 -85.8003 -309.721 405.096 GPRESSURE: 41490500 -533.52 124.345 -256.218 71.2793 -226.19 -373.776 -172.102 -355.951 226.18 PRESSAVG: 41490500 -8.15291 4.93017 39.8465 4.93017 -16.2353 -19.8516 39.8465 -19.8516 14.5741 GPRESSAVG: 41490500 -6.52949 4.91456 39.7066 3.29755 -15.503 -20.8794 39.7193 -19.2674 13.815 TIMING: 41490500 CPU: 27165.8, 0.00966607/step Wall: 27165.8, 0.00966607/step, 22.8482 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41490500 1948.4258 10435.5906 6848.2408 84.3904 -81056.2832 397.7737 0.0000 0.0000 24433.3730 -36908.4890 310.5025 -61341.8620 -36724.4368 310.8527 -203.4103 -177.8435 351668.3437 -3.2714 -2.7392 LDB: ============= START OF LOAD BALANCING ============== 27168 LDB: ============== END OF LOAD BALANCING =============== 27168 LDB: =============== DONE WITH MIGRATION ================ 27168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27168.3 LDB: Largest compute 78 load 0.044734 is 13.6% of average load 0.329675 LDB: Average compute 0.012410 is 3.8% of average load 0.329675 LDB: TIME 27168.4 LOAD: AVG 0.329675 MAX 0.352232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27168.4 LOAD: AVG 0.329675 MAX 0.352232 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27168.4 LOAD: AVG 0.329675 MAX 0.348822 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27168.4 LDB: =============== DONE WITH MIGRATION ================ 27168.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41491000 617.281 -124.744 -386.17 -124.744 866.135 203.22 -386.17 203.22 169.69 GPRESSURE: 41491000 560.65 38.7736 -460.615 -147.416 827.385 344.943 -513.415 195.921 247.944 PRESSAVG: 41491000 -27.5599 49.4117 8.74974 49.4117 12.0713 10.9779 8.74974 10.9779 -7.57652 GPRESSAVG: 41491000 -28.0924 49.0242 7.93658 49.2925 12.073 10.343 10.0747 11.3729 -7.42605 TIMING: 41491000 CPU: 27170.6, 0.00969194/step Wall: 27170.6, 0.00969194/step, 22.908 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41491000 1906.1085 10473.1010 6908.9227 81.5218 -81440.5956 771.2802 0.0000 0.0000 24772.1404 -36527.5211 314.8076 -61299.6615 -36348.3543 311.7173 551.0356 545.3261 350498.8377 -7.6884 -7.8151 PRESSURE: 41491500 -582.6 -427.299 -37.6432 -427.299 -99.0373 203.543 -37.6432 203.543 -487.629 GPRESSURE: 41491500 -619.098 -141.655 -39.9793 -382.723 -14.7208 149.498 -121.391 267.662 -472.82 PRESSAVG: 41491500 -44.8087 -5.15808 2.45593 -5.15808 49.4078 -15.3307 2.45593 -15.3307 -13.8382 GPRESSAVG: 41491500 -44.646 -4.48335 3.59541 -6.71705 50.6018 -15.2371 1.56439 -14.2493 -13.4298 TIMING: 41491500 CPU: 27175.4, 0.00964071/step Wall: 27175.4, 0.00964071/step, 22.7856 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41491500 1888.9144 10452.9383 6888.9191 89.7347 -80893.2281 438.0365 0.0000 0.0000 24484.0777 -36650.6073 311.1468 -61134.6850 -36469.9868 311.7207 -389.7558 -368.8796 351596.7998 -3.0797 -2.4913 PRESSURE: 41492000 -141.592 113.478 -83.7467 113.478 -11.5639 -469.257 -83.7467 -469.257 -3.42497 GPRESSURE: 41492000 -8.42314 -113.371 125.343 159.647 -81.416 -497.37 -116.441 -639.721 -49.9473 PRESSAVG: 41492000 8.0801 58.1069 0.164096 58.1069 17.5725 -59.7508 0.164096 -59.7508 -5.22076 GPRESSAVG: 41492000 7.87523 58.0559 -0.893662 58.2614 17.4819 -60.5944 -1.74373 -60.0664 -5.24827 TIMING: 41492000 CPU: 27180.3, 0.00965517/step Wall: 27180.3, 0.00965517/step, 22.8184 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41492000 1866.2356 10349.8905 6895.5000 84.6570 -81192.4162 763.9482 0.0000 0.0000 24403.4819 -36828.7030 310.1226 -61232.1849 -36649.1472 311.2898 -52.1936 -46.5955 352510.7568 6.8106 6.7029 LDB: ============= START OF LOAD BALANCING ============== 27183.4 LDB: ============== END OF LOAD BALANCING =============== 27183.4 LDB: =============== DONE WITH MIGRATION ================ 27183.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27183.8 LDB: Largest compute 78 load 0.047701 is 14.4% of average load 0.330260 LDB: Average compute 0.012380 is 3.7% of average load 0.330260 LDB: TIME 27183.8 LOAD: AVG 0.33026 MAX 0.357031 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27183.8 LOAD: AVG 0.33026 MAX 0.357031 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27183.8 LOAD: AVG 0.33026 MAX 0.349733 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27183.8 LDB: =============== DONE WITH MIGRATION ================ 27183.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41492500 -125.637 280.976 238.393 280.976 199.797 205.161 238.393 205.161 666.65 GPRESSURE: 41492500 11.316 -4.10631 167.412 204.911 98.6152 227.894 161.301 175.007 736.296 PRESSAVG: 41492500 2.48721 32.4294 -8.46037 32.4294 -17.9852 0.058033 -8.46037 0.058033 -31.3151 GPRESSAVG: 41492500 3.65607 32.7231 -7.39786 32.0707 -17.7142 -0.970994 -8.70628 -0.394339 -32.531 TIMING: 41492500 CPU: 27185.1, 0.00968971/step Wall: 27185.1, 0.00968972/step, 22.8987 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41492500 1868.1754 10437.3614 6923.5229 84.5363 -81343.0788 828.4673 0.0000 0.0000 24303.8959 -36897.1196 308.8571 -61201.0155 -36733.5466 311.2069 246.9365 282.0759 352417.2787 -15.6044 -15.5297 PRESSURE: 41493000 272.371 -342.911 -52.6962 -342.911 353.622 -61.4078 -52.6962 -61.4078 63.437 GPRESSURE: 41493000 246.922 -302.394 -36.6235 -264.988 365.541 -38.9014 5.08253 9.47409 68.0055 PRESSAVG: 41493000 -45.5222 -5.4525 40.8138 -5.4525 18.3741 -20.1439 40.8138 -20.1439 31.8445 GPRESSAVG: 41493000 -44.7869 -5.76978 40.3416 -6.58015 18.5703 -19.6604 42.5149 -21.4534 31.3117 TIMING: 41493000 CPU: 27190, 0.00973189/step Wall: 27190, 0.00973189/step, 22.997 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41493000 1937.2454 10326.0041 6847.5391 82.6109 -81227.9261 778.1429 0.0000 0.0000 24376.6477 -36879.7360 309.7816 -61256.3837 -36708.3097 310.3289 229.8101 226.8228 351408.1876 1.5655 1.6984 PRESSURE: 41493500 173.764 6.97441 70.9387 6.97441 28.2682 99.9286 70.9387 99.9286 789.454 GPRESSURE: 41493500 257.357 -43.2392 91.0051 152.161 95.1043 84.9374 79.8173 164.537 651.303 PRESSAVG: 41493500 -15.0491 -36.0393 21.9993 -36.0393 0.635052 54.8516 21.9993 54.8516 12.5282 GPRESSAVG: 41493500 -16.9647 -35.0757 23.0004 -33.9647 2.10494 54.6285 19.7573 55.1615 11.9274 TIMING: 41493500 CPU: 27194.9, 0.00979814/step Wall: 27194.9, 0.00979814/step, 23.1522 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41493500 1860.2990 10649.9399 6922.5107 78.7459 -81664.0300 859.6330 0.0000 0.0000 24441.5578 -36851.3437 310.6065 -61292.9015 -36669.6893 310.7780 330.4955 334.5881 350089.6603 -0.6286 -0.9775 LDB: ============= START OF LOAD BALANCING ============== 27199 LDB: ============== END OF LOAD BALANCING =============== 27199 LDB: =============== DONE WITH MIGRATION ================ 27199 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27199.4 LDB: Largest compute 78 load 0.044279 is 13.5% of average load 0.328510 LDB: Average compute 0.012393 is 3.8% of average load 0.328510 LDB: TIME 27199.4 LOAD: AVG 0.32851 MAX 0.365327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27199.4 LOAD: AVG 0.32851 MAX 0.365327 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27199.4 LOAD: AVG 0.32851 MAX 0.347629 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27199.4 LDB: =============== DONE WITH MIGRATION ================ 27199.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41494000 -454.148 -153.726 -27.9373 -153.726 -463.511 -380.731 -27.9373 -380.731 -184.126 GPRESSURE: 41494000 -394.603 -371.894 -112.146 -36.5564 -552.565 -340.992 82.2537 -269.206 -104.415 PRESSAVG: 41494000 -46.5597 25.4834 -47.7634 25.4834 32.715 8.90976 -47.7634 8.90976 18.1878 GPRESSAVG: 41494000 -47.156 25.7492 -49.3233 25.228 32.5291 9.37949 -48.7547 10.056 19.5022 TIMING: 41494000 CPU: 27199.8, 0.00976478/step Wall: 27199.8, 0.00976478/step, 23.072 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41494000 1921.3009 10603.6402 6853.4114 87.6943 -81469.9709 587.2679 0.0000 0.0000 24398.0171 -37018.6391 310.0532 -61416.6562 -36828.4728 310.6484 -367.2616 -350.5275 350078.5988 1.4477 1.6251 PRESSURE: 41494500 -439.969 -158.083 -66.3147 -158.083 45.8349 -158.28 -66.3147 -158.28 -41.0877 GPRESSURE: 41494500 -192.132 -59.6 -80.2829 -192.912 82.6874 -211.961 -38.9192 23.6504 -314.907 PRESSAVG: 41494500 -19.7813 -43.4962 -6.56746 -43.4962 39.7616 -45.9974 -6.56746 -45.9974 16.4987 GPRESSAVG: 41494500 -18.4116 -43.618 -4.05856 -43.5881 41.8425 -47.1882 -6.27086 -46.0906 15.3748 TIMING: 41494500 CPU: 27204.6, 0.00968839/step Wall: 27204.6, 0.00968839/step, 22.8902 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41494500 1937.3930 10615.5533 6875.3746 92.9566 -81577.7932 718.6589 0.0000 0.0000 24544.4890 -36793.3678 311.9146 -61337.8568 -36610.8492 311.4306 -145.0740 -141.4507 350452.3453 12.1597 12.9352 PRESSURE: 41495000 67.812 190.795 -117.73 190.795 358.846 118.616 -117.73 118.616 -68.9562 GPRESSURE: 41495000 234.625 54.735 -276.833 346.579 351.462 233.986 -115.947 -74.9949 -120.806 PRESSAVG: 41495000 -36.4576 -1.89452 -62.1022 -1.89452 61.6261 -49.0171 -62.1022 -49.0171 17.0295 GPRESSAVG: 41495000 -35.2098 -3.65764 -62.4189 -3.57216 61.1649 -47.2476 -61.504 -47.6543 16.8439 TIMING: 41495000 CPU: 27209.4, 0.0095979/step Wall: 27209.4, 0.0095979/step, 22.675 hours remaining, 3926.648438 MB of memory 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 1853.3992 10548.8342 6906.0578 81.2559 -81407.6559 639.7390 0.0000 0.0000 24482.0056 -36896.3643 311.1205 -61378.3698 -36712.3219 311.4763 119.2340 155.0939 350084.9119 14.0660 14.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41495000 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 LDB: ============= START OF LOAD BALANCING ============== 27214.5 LDB: ============== END OF LOAD BALANCING =============== 27214.5 LDB: =============== DONE WITH MIGRATION ================ 27214.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27214.9 LDB: Largest compute 78 load 0.043734 is 13.2% of average load 0.330895 LDB: Average compute 0.012431 is 3.8% of average load 0.330895 LDB: TIME 27214.9 LOAD: AVG 0.330895 MAX 0.358622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27214.9 LOAD: AVG 0.330895 MAX 0.358622 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27214.9 LOAD: AVG 0.330895 MAX 0.349569 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27214.9 LDB: =============== DONE WITH MIGRATION ================ 27214.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41495500 371.466 208.397 -230.27 208.397 157.067 239.63 -230.27 239.63 -41.2624 GPRESSURE: 41495500 248.115 219.465 -171.162 73.5697 308.525 263.328 -273.806 113.574 -25.9457 PRESSAVG: 41495500 5.77449 -10.7206 37.2593 -10.7206 15.879 -46.3198 37.2593 -46.3198 -6.61657 GPRESSAVG: 41495500 6.31276 -9.38287 37.8756 -11.8229 16.3241 -44.8081 37.0763 -46.1923 -7.04762 TIMING: 41495500 CPU: 27214.2, 0.00967302/step Wall: 27214.2, 0.00967302/step, 22.8512 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41495500 1929.7747 10451.3509 6959.8801 89.5168 -81595.4075 744.7910 0.0000 0.0000 24420.4908 -36999.6032 310.3388 -61420.0940 -36814.7673 311.2808 162.4234 176.8981 349875.9056 5.0123 5.1964 PRESSURE: 41496000 -417.971 -457.416 -83.3803 -457.416 -779.624 -151.788 -83.3803 -151.788 -637.305 GPRESSURE: 41496000 -485.9 -319.682 -320.767 -461.045 -657.155 -150.979 -15.2615 -123.561 -699.451 PRESSAVG: 41496000 -8.75698 30.0666 35.3905 30.0666 20.9207 16.2341 35.3905 16.2341 -8.38384 GPRESSAVG: 41496000 -9.14176 27.4984 35.0073 28.433 20.4764 13.573 35.6835 16.9544 -7.05007 TIMING: 41496000 CPU: 27219, 0.00961256/step Wall: 27219, 0.00961256/step, 22.707 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41496000 1914.0410 10546.1617 6967.9731 88.9418 -81393.7655 348.4483 0.0000 0.0000 24337.4548 -37190.7448 309.2835 -61528.1996 -37015.5918 310.3421 -611.6330 -614.1684 350149.6819 1.2600 1.4282 PRESSURE: 41496500 -155.547 22.9169 169.701 22.9169 -196.308 277.063 169.701 277.063 27.1444 GPRESSURE: 41496500 -143.341 -15.0792 296.455 64.5326 -192.979 107.345 216.277 116.201 89.5067 PRESSAVG: 41496500 -17.9713 -20.8903 -34.0732 -20.8903 19.1967 -7.31802 -34.0732 -7.31802 -28.7946 GPRESSAVG: 41496500 -17.8635 -18.8583 -32.2628 -20.7104 19.1786 -6.53532 -36.3178 -5.93701 -27.5856 TIMING: 41496500 CPU: 27223.9, 0.00965075/step Wall: 27223.9, 0.00965075/step, 22.7959 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41496500 1916.0156 10434.0268 6857.9273 91.9978 -81510.1808 558.6632 0.0000 0.0000 24266.1489 -37385.4012 308.3774 -61651.5501 -37206.8791 309.8067 -108.2369 -82.2708 350508.0722 -9.1898 -8.7568 LDB: ============= START OF LOAD BALANCING ============== 27229.9 LDB: ============== END OF LOAD BALANCING =============== 27229.9 LDB: =============== DONE WITH MIGRATION ================ 27229.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27230.3 LDB: Largest compute 78 load 0.043839 is 13.3% of average load 0.330734 LDB: Average compute 0.012438 is 3.8% of average load 0.330734 LDB: TIME 27230.3 LOAD: AVG 0.330734 MAX 0.355863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27230.3 LOAD: AVG 0.330734 MAX 0.355863 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27230.3 LOAD: AVG 0.330734 MAX 0.34998 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27230.3 LDB: =============== DONE WITH MIGRATION ================ 27230.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41497000 -669.972 303.664 -196.057 303.664 -329.88 -109.012 -196.057 -109.012 -618.963 GPRESSURE: 41497000 -600.187 374.852 -275.564 293.768 -373.272 -10.2142 -68.9997 -295.954 -622.145 PRESSAVG: 41497000 -38.5968 -15.0689 41.4118 -15.0689 39.5967 -10.7496 41.4118 -10.7496 10.0821 GPRESSAVG: 41497000 -38.7064 -14.4233 41.3122 -16.8823 38.732 -10.5857 41.5166 -13.0399 9.80158 TIMING: 41497000 CPU: 27228.7, 0.00965409/step Wall: 27228.7, 0.00965409/step, 22.8024 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41497000 1924.2910 10445.8997 6898.0716 97.7438 -81633.0308 601.3371 0.0000 0.0000 24296.4268 -37369.2609 308.7622 -61665.6877 -37195.7690 309.7900 -539.6049 -531.8679 352283.4597 3.6940 3.2757 PRESSURE: 41497500 -1100.48 -38.0993 -50.8798 -38.0993 -641.313 46.0782 -50.8798 46.0782 130.109 GPRESSURE: 41497500 -1023.41 -68.075 -15.3369 84.1095 -452.999 41.9586 -113.696 -59.9136 -35.1979 PRESSAVG: 41497500 -38.8899 48.3976 -14.1521 48.3976 53.3667 -5.40718 -14.1521 -5.40718 -13.5841 GPRESSAVG: 41497500 -37.5178 47.8362 -13.9605 46.9512 52.5067 -3.91729 -15.9626 -3.70941 -13.6457 TIMING: 41497500 CPU: 27233.5, 0.00961416/step Wall: 27233.5, 0.00961415/step, 22.7068 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41497500 1914.1891 10242.2621 6845.2482 88.1011 -81126.4602 532.4124 0.0000 0.0000 24302.4467 -37201.8005 308.8387 -61504.2472 -37020.4613 309.1052 -537.2282 -503.8683 352813.8684 0.2976 0.4477 PRESSURE: 41498000 -339.574 -42.8227 216.974 -42.8227 -101.198 78.4276 216.974 78.4276 -228.569 GPRESSURE: 41498000 -338.552 -215.857 126.94 15.9374 -158.781 -12.4324 212.947 222.975 -97.7418 PRESSAVG: 41498000 26.4769 1.46522 -20.326 1.46522 -3.38689 1.45196 -20.326 1.45196 6.49536 GPRESSAVG: 41498000 26.6126 1.26402 -20.2684 0.0889698 -4.87182 1.92868 -20.5748 4.21472 8.26431 TIMING: 41498000 CPU: 27238.3, 0.00958614/step Wall: 27238.3, 0.00958614/step, 22.6393 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41498000 1955.3427 10451.0158 6833.4775 87.0938 -81443.0134 652.0404 0.0000 0.0000 24439.2508 -37024.7925 310.5772 -61464.0433 -36850.5512 310.3583 -223.1137 -198.3584 352276.3468 9.8618 10.0017 PRESSURE: 41498500 -36.1086 216.454 13.4988 216.454 -46.0547 -245.801 13.4988 -245.801 -251.003 GPRESSURE: 41498500 7.45218 203.076 213.815 256.587 54.6673 -335.695 -100.29 -131.593 -298.168 PRESSAVG: 41498500 -56.7915 26.532 78.8542 26.532 88.209 8.92287 78.8542 8.92287 -20.124 GPRESSAVG: 41498500 -56.5167 26.9311 77.5133 28.8543 89.8234 8.02916 80.1359 9.60282 -19.3393 TIMING: 41498500 CPU: 27243.1, 0.00964744/step Wall: 27243.1, 0.00964744/step, 22.7827 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41498500 1866.7353 10302.2317 6800.5177 91.2530 -81624.8921 598.5000 0.0000 0.0000 24711.7291 -37253.9253 314.0399 -61965.6544 -37064.9546 311.1141 -111.0555 -78.6828 350466.0448 3.7645 4.6558 LDB: ============= START OF LOAD BALANCING ============== 27245.3 LDB: ============== END OF LOAD BALANCING =============== 27245.3 LDB: =============== DONE WITH MIGRATION ================ 27245.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27245.7 LDB: Largest compute 2466 load 0.045917 is 14.0% of average load 0.328288 LDB: Average compute 0.012419 is 3.8% of average load 0.328288 LDB: TIME 27245.7 LOAD: AVG 0.328288 MAX 0.355207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27245.7 LOAD: AVG 0.328288 MAX 0.355207 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27245.7 LOAD: AVG 0.328288 MAX 0.347663 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27245.7 LDB: =============== DONE WITH MIGRATION ================ 27245.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41499000 -231.943 -143.298 -354.177 -143.298 -53.4135 -107.72 -354.177 -107.72 460.386 GPRESSURE: 41499000 -73.8819 -147.74 -430.752 -26.7365 -26.4232 -25.5697 -401.292 -117.867 303.467 PRESSAVG: 41499000 -30.6572 -15.7352 -78.2885 -15.7352 5.02432 85.0806 -78.2885 85.0806 -3.01514 GPRESSAVG: 41499000 -30.2755 -13.4831 -78.5473 -18.0278 4.9958 84.6877 -77.8363 84.0922 -4.31821 TIMING: 41499000 CPU: 27248, 0.00972823/step Wall: 27248, 0.00972824/step, 22.9721 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41499000 1846.5286 10354.2014 6846.3675 104.9935 -81583.6363 729.1838 0.0000 0.0000 24457.3472 -37245.0142 310.8072 -61702.3614 -37068.7997 309.8255 58.3431 67.7205 350455.6345 -9.5493 -9.8660 PRESSURE: 41499500 501.859 -243.352 -110.378 -243.352 -39.5534 -113.522 -110.378 -113.522 -228.775 GPRESSURE: 41499500 437.975 -124.038 -163.458 -456.647 -58.8955 -129.362 173.161 25.3062 -84.2811 PRESSAVG: 41499500 5.86556 32.3388 -10.7359 32.3388 18.2235 6.79293 -10.7359 6.79293 -26.0932 GPRESSAVG: 41499500 5.98982 34.1514 -10.983 30.8229 18.4043 5.45021 -9.49328 6.56515 -26.1648 TIMING: 41499500 CPU: 27252.8, 0.00970443/step Wall: 27252.8, 0.00970443/step, 22.9146 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41499500 1886.2622 10542.7199 6915.1300 99.2096 -81395.7840 591.9294 0.0000 0.0000 24290.7852 -37069.7476 308.6905 -61360.5328 -36891.7873 310.8120 77.8437 98.2662 350632.9846 -0.6681 -0.5902 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 301.416 93.3862 -230.76 93.3862 276.944 71.6072 -230.76 71.6072 -364.878 GPRESSURE: 41500000 396.915 -18.284 -121.451 158.198 248.611 268.179 -234.043 187.131 -360.123 PRESSAVG: 41500000 4.38237 -1.12876 -30.6503 -1.12876 -44.068 -14.0458 -30.6503 -14.0458 -16.3592 GPRESSAVG: 41500000 2.84223 -2.54159 -31.3813 2.77358 -42.0546 -13.87 -30.5212 -12.5796 -14.9596 TIMING: 41500000 CPU: 27257.7, 0.00971713/step Wall: 27257.7, 0.00971713/step, 22.9432 hours remaining, 3926.648438 MB of memory 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 1894.8391 10481.5974 6865.2362 81.8425 -81691.1339 792.4567 0.0000 0.0000 24453.6819 -37121.4801 310.7606 -61575.1620 -36945.6704 310.1045 71.1608 95.1342 351006.2611 -18.6816 -18.0573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500000 LDB: ============= START OF LOAD BALANCING ============== 27260.9 LDB: ============== END OF LOAD BALANCING =============== 27260.9 LDB: =============== DONE WITH MIGRATION ================ 27260.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27261.3 LDB: Largest compute 111 load 0.043512 is 13.2% of average load 0.330396 LDB: Average compute 0.012405 is 3.8% of average load 0.330396 LDB: TIME 27261.3 LOAD: AVG 0.330396 MAX 0.358218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27261.3 LOAD: AVG 0.330396 MAX 0.358218 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27261.3 LOAD: AVG 0.330396 MAX 0.349288 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27261.3 LDB: =============== DONE WITH MIGRATION ================ 27261.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41500500 -70.9212 -92.7176 -184.405 -92.7176 91.0894 132.959 -184.405 132.959 -106.801 GPRESSURE: 41500500 40.188 -119.239 -43.7559 94.5709 122.733 156.17 -305.055 292.848 -190.496 PRESSAVG: 41500500 -5.50789 -4.29166 -1.66007 -4.29166 1.37113 35.6792 -1.66007 35.6792 2.83214 GPRESSAVG: 41500500 -5.2678 -5.29984 -0.406832 -6.1641 1.41045 34.4936 -2.02991 35.3111 4.11349 TIMING: 41500500 CPU: 27262.6, 0.00970982/step Wall: 27262.6, 0.00970982/step, 22.9246 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41500500 1936.3785 10406.6392 6900.9532 95.4479 -81121.3286 480.0256 0.0000 0.0000 24476.0015 -36825.8828 311.0442 -61301.8843 -36644.0450 309.9908 -28.8777 -9.1918 352817.6223 -0.4349 0.0854 PRESSURE: 41501000 520.534 154.031 239.457 154.031 -319.696 33.8731 239.457 33.8731 -9.20306 GPRESSURE: 41501000 675.6 89.8417 318.495 108.395 -305.981 58.6949 223.389 170.303 -16.955 PRESSAVG: 41501000 -19.9263 48.2625 -37.5006 48.2625 51.0877 -19.7093 -37.5006 -19.7093 2.9025 GPRESSAVG: 41501000 -18.8997 50.8508 -37.696 49.5082 50.7962 -19.308 -38.2789 -20.7191 2.42416 TIMING: 41501000 CPU: 27267.3, 0.00957589/step Wall: 27267.3, 0.00957589/step, 22.6071 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41501000 1945.0693 10405.2994 6865.4480 69.7759 -81207.8451 717.9367 0.0000 0.0000 24587.0094 -36617.3064 312.4549 -61204.3159 -36435.3051 311.5615 63.8785 117.5544 351075.8802 11.3547 11.4402 PRESSURE: 41501500 -818.867 149.203 96.2844 149.203 219.877 5.50759 96.2844 5.50759 213.881 GPRESSURE: 41501500 -782.484 -26.4444 73.4417 44.2514 235.734 55.3051 -27.8003 -4.80058 257.781 PRESSAVG: 41501500 24.8852 29.9203 76.0851 29.9203 -24.72 29.4748 76.0851 29.4748 22.7313 GPRESSAVG: 41501500 22.4919 28.0878 78.0914 29.1766 -25.0789 30.186 76.259 27.6905 24.5685 TIMING: 41501500 CPU: 27272.2, 0.00962478/step Wall: 27272.2, 0.00962478/step, 22.7212 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41501500 1899.9619 10474.4412 6900.0775 97.3051 -80944.3505 246.8407 0.0000 0.0000 24343.0955 -36982.6287 309.3552 -61325.7242 -36796.9928 310.7673 -128.3699 -96.3228 351866.1097 7.6322 7.3272 LDB: ============= START OF LOAD BALANCING ============== 27276.3 LDB: ============== END OF LOAD BALANCING =============== 27276.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27276.3 LDB: ============= START OF LOAD BALANCING ============== 27276.7 LDB: Largest compute 2466 load 0.042795 is 13.0% of average load 0.329096 LDB: Average compute 0.012397 is 3.8% of average load 0.329096 LDB: TIME 27276.7 LOAD: AVG 0.329096 MAX 0.35048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27276.7 LOAD: AVG 0.329096 MAX 0.35048 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27276.7 LOAD: AVG 0.329096 MAX 0.348512 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27276.7 LDB: =============== DONE WITH MIGRATION ================ 27276.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41502000 354.234 148.281 237.182 148.281 292.058 36.6301 237.182 36.6301 251.398 GPRESSURE: 41502000 214.574 45.6496 270.662 -10.1992 349.325 78.3191 323.461 -44.2296 319.255 PRESSAVG: 41502000 -7.87102 40.7298 27.8796 40.7298 -3.10219 -19.0312 27.8796 -19.0312 10.7858 GPRESSAVG: 41502000 -8.13938 37.1795 27.5453 40.8183 -2.10079 -18.273 26.8832 -17.0011 10.2408 TIMING: 41502000 CPU: 27277, 0.00969293/step Wall: 27277, 0.00969293/step, 22.8807 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41502000 1908.8486 10476.8281 6805.0300 89.6520 -81558.5681 794.5183 0.0000 0.0000 24404.8172 -37078.8738 310.1396 -61483.6910 -36899.1875 309.8461 299.2301 294.3846 350552.4455 -0.0625 0.0002 PRESSURE: 41502500 417.972 -177.298 -106.623 -177.298 -436.151 77.0903 -106.623 77.0903 -258.013 GPRESSURE: 41502500 383.741 -211.342 -17.2938 47.2902 -327.336 15.0306 -214.358 70.6906 -255.319 PRESSAVG: 41502500 -70.1938 15.7437 43.3993 15.7437 45.1812 -13.8379 43.3993 -13.8379 -5.80289 GPRESSAVG: 41502500 -67.9362 16.596 44.8206 15.7962 43.7568 -12.0859 43.7565 -15.321 -5.41931 TIMING: 41502500 CPU: 27281.8, 0.00963206/step Wall: 27281.8, 0.00963206/step, 22.7357 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41502500 1944.2806 10438.4347 6931.2406 90.5790 -81264.7750 465.2238 0.0000 0.0000 24159.2337 -37235.7827 307.0187 -61395.0164 -37054.3781 309.5273 -92.0637 -66.3047 349864.8582 -10.2718 -9.8662 PRESSURE: 41503000 740.157 -65.0153 266.56 -65.0153 -140.872 137.658 266.56 137.658 -147.597 GPRESSURE: 41503000 772.903 58.057 233.477 3.87904 -97.1563 141.493 330.355 192.863 -133.284 PRESSAVG: 41503000 44.1559 -7.33711 58.4036 -7.33711 -53.3607 24.0018 58.4036 24.0018 -7.93854 GPRESSAVG: 41503000 44.059 -7.87624 61.0296 -7.63978 -54.9742 25.447 57.7012 23.6137 -8.42654 TIMING: 41503000 CPU: 27286.6, 0.00964235/step Wall: 27286.6, 0.00964235/step, 22.7586 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41503000 1918.8846 10526.1780 6906.9974 100.2409 -81473.8911 655.2032 0.0000 0.0000 24308.8380 -37057.5489 308.9199 -61366.3869 -36884.6335 308.5869 150.5627 180.8210 351111.6564 -5.7144 -6.4473 LDB: ============= START OF LOAD BALANCING ============== 27291.7 LDB: ============== END OF LOAD BALANCING =============== 27291.7 LDB: =============== DONE WITH MIGRATION ================ 27291.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27292.1 LDB: Largest compute 2465 load 0.044635 is 13.5% of average load 0.330958 LDB: Average compute 0.012478 is 3.8% of average load 0.330958 LDB: TIME 27292.1 LOAD: AVG 0.330958 MAX 0.353863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27292.1 LOAD: AVG 0.330958 MAX 0.353863 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27292.1 LOAD: AVG 0.330958 MAX 0.350623 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27292.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27292.1 PRESSURE: 41503500 -247.424 -2.38637 224.633 -2.38637 331.822 -237.15 224.633 -237.15 -88.7945 GPRESSURE: 41503500 -127.243 -148.995 313.83 -61.9876 311.812 -198.592 147.187 -230.361 -134.025 PRESSAVG: 41503500 -40.1171 -29.6026 5.34063 -29.6026 31.9496 3.88855 5.34063 3.88855 -11.8304 GPRESSAVG: 41503500 -39.6343 -28.35 4.70284 -31.3726 31.8653 2.04733 4.37074 3.46216 -12.3741 TIMING: 41503500 CPU: 27291.5, 0.00965512/step Wall: 27291.5, 0.00965512/step, 22.7874 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41503500 1881.2241 10450.0937 6866.1070 96.6520 -81357.3960 472.3202 0.0000 0.0000 24526.4315 -37064.5675 311.6851 -61590.9989 -36881.4602 310.7092 -1.4655 16.8479 351679.1436 -6.6660 -6.7144 PRESSURE: 41504000 84.5149 -216.621 175.541 -216.621 -229.161 -153.86 175.541 -153.86 62.858 GPRESSURE: 41504000 40.5185 -58.8848 236.741 -285.733 -157.18 -183.602 81.8154 -77.8225 40.3965 PRESSAVG: 41504000 -18.4178 0.811682 50.3879 0.811682 22.9453 16.8822 50.3879 16.8822 22.8471 GPRESSAVG: 41504000 -16.1729 1.043 49.3592 1.55172 21.5569 17.0317 48.5725 16.4058 23.0258 TIMING: 41504000 CPU: 27296.3, 0.0096526/step Wall: 27296.3, 0.0096526/step, 22.7801 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41504000 1902.5173 10563.8118 6871.4919 89.3484 -81252.5714 581.3056 0.0000 0.0000 24399.9355 -36844.1610 310.0776 -61244.0965 -36661.3132 311.2803 -27.2627 -25.4218 350930.6887 9.1249 9.4699 PRESSURE: 41504500 80.5512 -44.3252 371.267 -44.3252 151.588 202.857 371.267 202.857 835.135 GPRESSURE: 41504500 81.9365 -94.8665 200.764 -95.8303 187.918 93.0885 363.678 267.744 861.418 PRESSAVG: 41504500 33.3745 10.5009 -5.99978 10.5009 -40.6953 59.017 -5.99978 59.017 17.4373 GPRESSAVG: 41504500 34.1631 11.5526 -6.29901 11.3474 -41.4822 58.8466 -7.67592 57.2205 18.2763 TIMING: 41504500 CPU: 27301.1, 0.00968177/step Wall: 27301.1, 0.00968177/step, 22.8476 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41504500 1902.9950 10417.0831 6892.6310 104.1558 -81530.6063 569.5523 0.0000 0.0000 24649.6899 -36994.4991 313.2515 -61644.1890 -36807.8334 311.1715 355.7579 377.0906 349942.9689 3.3722 3.6524 LDB: ============= START OF LOAD BALANCING ============== 27307.2 LDB: ============== END OF LOAD BALANCING =============== 27307.2 LDB: =============== DONE WITH MIGRATION ================ 27307.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27307.6 LDB: Largest compute 77 load 0.045434 is 13.7% of average load 0.331843 LDB: Average compute 0.012513 is 3.8% of average load 0.331843 LDB: TIME 27307.6 LOAD: AVG 0.331843 MAX 0.353661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27307.6 LOAD: AVG 0.331843 MAX 0.353661 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27307.6 LOAD: AVG 0.331843 MAX 0.350503 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27307.6 LDB: =============== DONE WITH MIGRATION ================ 27307.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41505000 -64.966 1.1025 -29.0524 1.1025 -388.327 68.2404 -29.0524 68.2404 8.51723 GPRESSURE: 41505000 -86.2371 -50.5279 30.5097 78.3748 -161.051 -21.206 -2.79082 124.052 -129.766 PRESSAVG: 41505000 71.6744 12.7517 15.7406 12.7517 -56.7865 45.5689 15.7406 45.5689 15.9468 GPRESSAVG: 41505000 71.6547 11.8711 15.3881 13.1886 -57.1102 47.0913 15.7497 44.9686 17.0054 TIMING: 41505000 CPU: 27306, 0.00971049/step Wall: 27306, 0.00971049/step, 22.9141 hours remaining, 3926.648438 MB of memory 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 1922.8799 10432.0136 6856.6917 89.9253 -81343.8429 396.4494 0.0000 0.0000 24618.3102 -37027.5727 312.8527 -61645.8830 -36855.6729 312.0599 -148.2585 -125.6848 348863.4049 10.2783 10.5167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41505000 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: 41505500 -669.639 434.783 66.6003 434.783 -226.61 -193.731 66.6003 -193.731 194.019 GPRESSURE: 41505500 -548.064 508.507 201.433 486.011 -249.098 -201.879 -4.977 -21.8103 136.386 PRESSAVG: 41505500 50.678 -16.501 10.3316 -16.501 -16.893 -11.5196 10.3316 -11.5196 -19.9242 GPRESSAVG: 41505500 51.1278 -16.1439 11.9595 -18.5417 -16.9089 -11.9486 11.8561 -11.1816 -20.4883 TIMING: 41505500 CPU: 27310.8, 0.0096924/step Wall: 27310.8, 0.0096924/step, 22.87 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41505500 1883.2687 10421.1273 6888.2048 107.5477 -81464.8776 432.1906 0.0000 0.0000 24473.5193 -37259.0193 311.0127 -61732.5386 -37081.6170 310.7346 -234.0767 -220.2586 349463.5891 4.6203 4.5769 PRESSURE: 41506000 -130.817 -49.6373 -115.057 -49.6373 45.5884 -63.9471 -115.057 -63.9471 201.574 GPRESSURE: 41506000 -31.5286 -34.3829 26.7379 -158.693 61.2408 -82.4337 -104.929 49.2021 139.628 PRESSAVG: 41506000 36.7992 5.92603 22.5884 5.92603 -51.5851 -28.975 22.5884 -28.975 0.36883 GPRESSAVG: 41506000 36.8406 6.57819 18.7625 7.00312 -53.2576 -28.3151 26.2237 -27.2919 2.7936 TIMING: 41506000 CPU: 27315.7, 0.00971368/step Wall: 27315.7, 0.00971367/step, 22.9189 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41506000 1864.5600 10390.5660 6868.4387 83.1648 -81412.6824 701.1554 0.0000 0.0000 24526.8212 -36977.9763 311.6900 -61504.7975 -36799.3304 310.4976 38.7818 56.4467 349794.7027 -4.8057 -4.5411 PRESSURE: 41506500 136.224 -414.566 192.667 -414.566 -39.3143 -308.769 192.667 -308.769 -349.311 GPRESSURE: 41506500 175.611 -177.321 165.011 -97.8831 -43.171 -471.388 26.2105 -93.3692 -317.676 PRESSAVG: 41506500 0.138197 -76.5084 5.59785 -76.5084 -36.0585 -11.306 5.59785 -11.306 -36.285 GPRESSAVG: 41506500 1.2765 -79.1693 6.38063 -75.724 -36.6095 -10.8984 3.42729 -12.8079 -35.0467 TIMING: 41506500 CPU: 27320.5, 0.00962476/step Wall: 27320.5, 0.00962476/step, 22.7078 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41506500 1942.0711 10441.3095 6894.9019 81.9821 -81717.1257 842.2109 0.0000 0.0000 24428.6449 -37086.0053 310.4424 -61514.6502 -36901.9115 310.6639 -84.1338 -61.7452 350488.6940 -24.0684 -23.4599 LDB: ============= START OF LOAD BALANCING ============== 27322.7 LDB: ============== END OF LOAD BALANCING =============== 27322.7 LDB: =============== DONE WITH MIGRATION ================ 27322.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27323.1 LDB: Largest compute 78 load 0.047090 is 14.3% of average load 0.330101 LDB: Average compute 0.012422 is 3.8% of average load 0.330101 LDB: TIME 27323.1 LOAD: AVG 0.330101 MAX 0.363783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27323.1 LOAD: AVG 0.330101 MAX 0.363783 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27323.1 LOAD: AVG 0.330101 MAX 0.348301 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27323.1 LDB: =============== DONE WITH MIGRATION ================ 27323.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41507000 -122.312 438.523 141.737 438.523 -61.9755 -186.726 141.737 -186.726 -250.235 GPRESSURE: 41507000 -105.582 469.143 58.5563 341.851 -101.015 -368.002 196.443 21.2138 -214.241 PRESSAVG: 41507000 19.7317 24.8591 -26.525 24.8591 -82.255 -15.8098 -26.525 -15.8098 8.76165 GPRESSAVG: 41507000 18.5421 25.0685 -28.3912 25.5701 -81.9842 -17.0726 -24.8854 -16.2619 8.84421 TIMING: 41507000 CPU: 27325.4, 0.00969971/step Wall: 27325.4, 0.00969971/step, 22.8832 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41507000 1867.1551 10355.0441 6870.9756 85.0872 -81745.0981 749.7453 0.0000 0.0000 24418.6991 -37398.3917 310.3160 -61817.0908 -37239.9101 309.0343 -144.8407 -140.2792 349641.0656 -17.9205 -18.1993 PRESSURE: 41507500 295.126 -89.1835 -115.853 -89.1835 -240.398 -239.755 -115.853 -239.755 -501.056 GPRESSURE: 41507500 149.133 -33.4311 -235.984 -135.123 -160.951 -216.988 -67.7611 -169.75 -320.019 PRESSAVG: 41507500 -58.5321 -3.94594 16.9761 -3.94594 81.9568 -8.22891 16.9761 -8.22891 -14.2674 GPRESSAVG: 41507500 -57.3789 -4.05324 16.7474 -4.68976 83.3338 -8.45005 15.3139 -7.57661 -15.02 TIMING: 41507500 CPU: 27330.2, 0.00965004/step Wall: 27330.2, 0.00965004/step, 22.7647 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41507500 1969.6513 10353.3428 6858.4868 75.1251 -81082.4726 433.1741 0.0000 0.0000 24080.6111 -37312.0813 306.0195 -61392.6924 -37136.3335 308.7348 -148.7762 -110.6124 351113.0858 3.0524 3.6450 PRESSURE: 41508000 -459.762 236.409 -208.679 236.409 347.215 -98.136 -208.679 -98.136 11.7384 GPRESSURE: 41508000 -177.163 194.758 -97.9223 5.08672 153.236 -251.279 -87.8779 -71.2696 -30.8294 PRESSAVG: 41508000 -2.50403 8.98152 17.2374 8.98152 -2.63227 -50.2399 17.2374 -50.2399 -5.00674 GPRESSAVG: 41508000 -0.945388 11.3109 15.2507 7.17285 -2.16745 -50.6126 17.7103 -51.8489 -4.42129 TIMING: 41508000 CPU: 27335, 0.00962372/step Wall: 27335, 0.00962372/step, 22.7013 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41508000 1920.0523 10260.6328 6803.8771 85.4859 -81337.4304 807.8423 0.0000 0.0000 24274.7674 -37184.7724 308.4869 -61459.5399 -37007.5875 309.5454 -33.6026 -18.2523 350386.9201 -3.3810 -2.5114 LDB: ============= START OF LOAD BALANCING ============== 27338.1 LDB: ============== END OF LOAD BALANCING =============== 27338.1 LDB: =============== DONE WITH MIGRATION ================ 27338.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27338.5 LDB: Largest compute 78 load 0.044499 is 13.4% of average load 0.331726 LDB: Average compute 0.012499 is 3.8% of average load 0.331726 LDB: TIME 27338.5 LOAD: AVG 0.331726 MAX 0.35715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27338.5 LOAD: AVG 0.331726 MAX 0.35715 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27338.5 LOAD: AVG 0.331726 MAX 0.350862 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27338.5 LDB: =============== DONE WITH MIGRATION ================ 27338.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41508500 212.751 -270.141 284.302 -270.141 373.883 94.7699 284.302 94.7699 137.522 GPRESSURE: 41508500 287.61 -163.962 152.872 -70.9875 398.12 116.319 456.942 36.264 161.165 PRESSAVG: 41508500 -10.4479 -21.6831 64.6479 -21.6831 14.9661 -14.2277 64.6479 -14.2277 -28.7315 GPRESSAVG: 41508500 -10.0619 -19.9131 66.5498 -21.004 14.871 -14.2271 64.2486 -13.3904 -29.8087 TIMING: 41508500 CPU: 27339.8, 0.00968846/step Wall: 27339.8, 0.00968846/step, 22.8526 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41508500 1913.7736 10426.4817 6864.4403 95.0339 -81724.8306 842.8560 0.0000 0.0000 24489.4066 -37092.8384 311.2146 -61582.2450 -36915.8283 310.2621 241.3850 282.2986 348663.7736 -8.0711 -8.3332 PRESSURE: 41509000 218.188 62.1104 -144.672 62.1104 -196.756 -172.162 -144.672 -172.162 233.144 GPRESSURE: 41509000 157.437 129.37 -98.4803 12.8616 -111.727 -62.3173 -17.4655 -161.748 225.901 PRESSAVG: 41509000 -41.2254 0.816932 -0.375801 0.816932 0.825737 9.5597 -0.375801 9.5597 -41.6541 GPRESSAVG: 41509000 -41.1682 -0.243115 -1.31363 1.8491 0.71625 11.6289 0.887243 7.8576 -39.6383 TIMING: 41509000 CPU: 27344.7, 0.0096693/step Wall: 27344.7, 0.00966931/step, 22.8061 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41509000 1882.1144 10452.3058 6815.0650 87.7483 -81464.5215 614.2353 0.0000 0.0000 24356.3562 -37256.6965 309.5237 -61613.0527 -37088.8777 310.0314 84.8586 90.5371 349656.3558 -27.3512 -26.6967 PRESSURE: 41509500 346.812 10.9411 228.45 10.9411 -136.048 -332.968 228.45 -332.968 -57.9968 GPRESSURE: 41509500 355.694 240.678 246.178 -47.4229 -158.538 -439.826 313.576 -194.251 -11.3768 PRESSAVG: 41509500 -7.38084 11.9129 17.7139 11.9129 17.2449 19.1262 17.7139 19.1262 -1.89345 GPRESSAVG: 41509500 -6.1899 11.6444 18.3809 10.229 17.6363 19.1213 17.1691 18.5325 -3.0115 TIMING: 41509500 CPU: 27349.5, 0.00967926/step Wall: 27349.5, 0.00967926/step, 22.8283 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41509500 1897.2886 10440.6119 6854.6649 88.2260 -81310.0079 490.2091 0.0000 0.0000 24420.5130 -37118.4943 310.3391 -61539.0072 -36936.1142 309.4958 50.9226 61.9263 349926.9089 2.6569 2.8116 LDB: ============= START OF LOAD BALANCING ============== 27353.7 LDB: ============== END OF LOAD BALANCING =============== 27353.7 LDB: =============== DONE WITH MIGRATION ================ 27353.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27354.1 LDB: Largest compute 2464 load 0.044233 is 13.4% of average load 0.331019 LDB: Average compute 0.012487 is 3.8% of average load 0.331019 LDB: TIME 27354.1 LOAD: AVG 0.331019 MAX 0.362108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27354.1 LOAD: AVG 0.331019 MAX 0.362108 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27354.1 LOAD: AVG 0.331019 MAX 0.35062 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27354.1 LDB: =============== DONE WITH MIGRATION ================ 27354.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41510000 -99.082 113.32 -26.0159 113.32 -183.154 -135.596 -26.0159 -135.596 -577.892 GPRESSURE: 41510000 -153.092 127.57 46.3031 -90.1861 -116.608 -154.708 61.8126 -39.19 -487.51 PRESSAVG: 41510000 -52.1958 59.3667 28.4642 59.3667 -4.26128 -11.6979 28.4642 -11.6979 2.36026 GPRESSAVG: 41510000 -52.1695 56.2769 29.0716 59.6223 -6.42821 -12.068 29.298 -10.7983 4.29357 TIMING: 41510000 CPU: 27354.4, 0.00976209/step Wall: 27354.4, 0.00976209/step, 23.0223 hours remaining, 3926.648438 MB of memory 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 1931.0994 10329.9001 6863.5617 102.3285 -81448.8933 372.6878 0.0000 0.0000 24477.1896 -37372.1261 311.0593 -61849.3157 -37189.7532 309.7342 -286.7093 -252.4034 349077.3811 -18.0323 -18.1014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41510000 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: 41510500 291.085 389.226 223.949 389.226 46.1665 163.848 223.949 163.848 177.655 GPRESSURE: 41510500 250.737 347.963 174.584 495.075 191.395 34.4941 24.9533 281.958 43.1173 PRESSAVG: 41510500 10.9685 84.2261 -5.30678 84.2261 -9.27551 -58.2154 -5.30678 -58.2154 0.267155 GPRESSAVG: 41510500 11.647 84.46 -4.64843 84.5029 -9.52536 -55.9267 -7.0608 -60.7387 -1.7006 TIMING: 41510500 CPU: 27359.2, 0.00971594/step Wall: 27359.2, 0.00971594/step, 22.9121 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41510500 1949.0854 10431.4162 6873.0870 83.7480 -81631.5449 632.0226 0.0000 0.0000 24401.2622 -37260.9234 310.0944 -61662.1856 -37088.1113 309.5004 171.6353 161.7499 349286.0179 0.6534 0.1404 PRESSURE: 41511000 -532.865 48.7276 65.8783 48.7276 177.726 -214.511 65.8783 -214.511 342.625 GPRESSURE: 41511000 -521.437 60.4217 1.39516 72.5632 220.157 -217.848 107.371 -291.436 339.976 PRESSAVG: 41511000 -37.2307 -37.257 28.9828 -37.257 60.0981 -33.171 28.9828 -33.171 -0.732894 GPRESSAVG: 41511000 -36.8078 -36.5837 30.2207 -37.0686 61.1922 -35.667 28.3852 -33.5404 -0.868297 TIMING: 41511000 CPU: 27364, 0.00959808/step Wall: 27364, 0.00959808/step, 22.6328 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41511000 1856.5173 10355.3897 6836.3444 96.6895 -81484.1173 593.0841 0.0000 0.0000 24494.8801 -37251.2123 311.2841 -61746.0924 -37070.6531 309.0251 -4.1713 12.8990 350709.5961 7.3782 7.8387 LDB: ============= START OF LOAD BALANCING ============== 27369.1 LDB: ============== END OF LOAD BALANCING =============== 27369.1 LDB: =============== DONE WITH MIGRATION ================ 27369.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27369.5 LDB: Largest compute 2465 load 0.043098 is 13.1% of average load 0.329269 LDB: Average compute 0.012489 is 3.8% of average load 0.329269 LDB: TIME 27369.5 LOAD: AVG 0.329269 MAX 0.35845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27369.5 LOAD: AVG 0.329269 MAX 0.35845 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27369.5 LOAD: AVG 0.329269 MAX 0.348776 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27369.5 LDB: =============== DONE WITH MIGRATION ================ 27369.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41511500 -0.749278 2.08963 -147.916 2.08963 392.567 -58.8204 -147.916 -58.8204 338.359 GPRESSURE: 41511500 -54.4764 179.754 -56.6392 -102.183 446.738 -134.783 -204.607 -33.8392 481.841 PRESSAVG: 41511500 -32.9029 -10.8133 23.5469 -10.8133 31.4645 -70.7425 23.5469 -70.7425 -12.7404 GPRESSAVG: 41511500 -33.9131 -11.8807 23.7381 -10.6304 32.5544 -70.1464 23.7891 -70.3507 -11.475 TIMING: 41511500 CPU: 27368.9, 0.00965538/step Wall: 27368.9, 0.00965538/step, 22.7666 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41511500 1811.4807 10439.6566 6860.3059 76.1288 -81306.2158 560.7866 0.0000 0.0000 24540.8883 -37016.9689 311.8688 -61557.8572 -36828.7253 309.3927 243.3921 291.3676 349590.6684 -4.7263 -4.2779 PRESSURE: 41512000 -176.066 -143.623 -157.295 -143.623 699.942 -106.379 -157.295 -106.379 -8.33541 GPRESSURE: 41512000 12.4167 -64.6995 -230.638 -51.2204 712.461 -190.896 -84.244 -51.0288 -117.381 PRESSAVG: 41512000 14.5253 26.2372 40.9436 26.2372 51.6555 -36.5493 40.9436 -36.5493 -13.7658 GPRESSAVG: 41512000 13.9005 25.939 40.4708 25.8998 53.2445 -36.8071 42.5678 -37.9224 -12.9776 TIMING: 41512000 CPU: 27373.7, 0.00963235/step Wall: 27373.7, 0.00963235/step, 22.7109 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41512000 1930.7096 10369.2560 6900.5798 87.4728 -81477.0665 595.1326 0.0000 0.0000 24521.6086 -37072.3071 311.6238 -61593.9157 -36887.4132 310.8499 171.8466 202.4990 350668.0512 17.4717 18.0558 PRESSURE: 41512500 327.405 -53.1885 188.084 -53.1885 259.819 311.69 188.084 311.69 409.293 GPRESSURE: 41512500 438.454 -155.947 146.403 1.59105 235.879 461.889 175.715 134.831 301.365 PRESSAVG: 41512500 34.0742 -17.7721 -18.1812 -17.7721 25.122 -67.7946 -18.1812 -67.7946 18.4068 GPRESSAVG: 41512500 33.6525 -18.8959 -18.0743 -17.6846 24.1767 -67.8218 -16.5539 -67.6376 19.4753 TIMING: 41512500 CPU: 27378.5, 0.00961521/step Wall: 27378.5, 0.00961521/step, 22.6692 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41512500 1935.4736 10364.3516 6869.5876 93.5548 -81455.9372 629.8692 0.0000 0.0000 24469.4863 -37093.6140 310.9614 -61563.1003 -36909.1973 311.0492 332.1722 325.2329 348188.2538 25.8677 25.7682 LDB: ============= START OF LOAD BALANCING ============== 27384.5 LDB: ============== END OF LOAD BALANCING =============== 27384.5 LDB: =============== DONE WITH MIGRATION ================ 27384.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27384.9 LDB: Largest compute 2466 load 0.043878 is 13.3% of average load 0.330741 LDB: Average compute 0.012508 is 3.8% of average load 0.330741 LDB: TIME 27384.9 LOAD: AVG 0.330741 MAX 0.3569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27384.9 LOAD: AVG 0.330741 MAX 0.3569 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27384.9 LOAD: AVG 0.330741 MAX 0.350428 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27384.9 LDB: =============== DONE WITH MIGRATION ================ 27384.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41513000 -21.3617 -278.117 225.387 -278.117 -270.252 18.7596 225.387 18.7596 -213.256 GPRESSURE: 41513000 -90.0695 -312.408 211.192 -394.271 -297.996 86.5795 281.635 -124.003 -91.1878 PRESSAVG: 41513000 11.0084 -42.0741 72.3282 -42.0741 11.0863 -42.2865 72.3282 -42.2865 11.6353 GPRESSAVG: 41513000 12.0509 -40.3018 73.4368 -42.8191 12.1617 -44.13 71.6978 -41.9918 11.6225 TIMING: 41513000 CPU: 27383.3, 0.0096078/step Wall: 27383.3, 0.0096078/step, 22.6504 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41513000 1915.9738 10514.5903 6874.6277 92.9031 -81625.9481 608.4244 0.0000 0.0000 24167.8037 -37451.6251 307.1276 -61619.4288 -37274.1768 310.0935 -168.2899 -159.7510 349278.9247 11.2433 11.9450 PRESSURE: 41513500 -624.271 72.3178 -171.068 72.3178 -630.928 286.657 -171.068 286.657 -143.263 GPRESSURE: 41513500 -664.101 126.256 -85.8543 -67.2118 -592.65 395.15 -228.36 343.714 -100.005 PRESSAVG: 41513500 -0.0117694 -14.1115 72.2375 -14.1115 -34.2011 -5.76011 72.2375 -5.76011 -8.61002 GPRESSAVG: 41513500 -1.18125 -16.2878 71.4635 -12.9192 -35.038 -3.7196 72.1386 -6.85905 -7.69164 TIMING: 41513500 CPU: 27388.1, 0.00964779/step Wall: 27388.1, 0.00964779/step, 22.7433 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41513500 1928.2871 10403.3765 6851.5190 78.6085 -81380.0895 497.9658 0.0000 0.0000 24499.0936 -37121.2390 311.3377 -61620.3327 -36947.6349 308.1253 -466.1542 -452.2521 351084.7843 -14.2743 -14.6370 PRESSURE: 41514000 -403.95 -217.775 171.775 -217.775 -274.557 236.822 171.775 236.822 105.063 GPRESSURE: 41514000 -398.629 -243.435 119.841 -144.639 -111.33 230.568 275.399 387.91 31.0815 PRESSAVG: 41514000 17.047 -11.9648 -40.8803 -11.9648 10.5142 6.43369 -40.8803 6.43369 13.565 GPRESSAVG: 41514000 16.0151 -10.747 -40.3958 -12.4149 11.4264 6.15713 -39.6353 6.84427 14.0472 TIMING: 41514000 CPU: 27392.9, 0.0096425/step Wall: 27392.9, 0.0096425/step, 22.7295 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41514000 1904.6790 10497.8565 6840.0694 97.5296 -81299.6172 562.0460 0.0000 0.0000 24483.8799 -36913.5568 311.1443 -61397.4367 -36726.1830 310.9892 -191.1480 -159.6260 349208.7426 13.7088 13.8295 PRESSURE: 41514500 209.262 185.476 377.998 185.476 90.4203 107.539 377.998 107.539 129.854 GPRESSURE: 41514500 244.054 108.88 413.699 72.4549 88.5249 30.3754 301.972 -65.0652 82.155 PRESSAVG: 41514500 -2.94977 -22.6182 66.1438 -22.6182 -33.4331 -5.36207 66.1438 -5.36207 54.6644 GPRESSAVG: 41514500 -3.17944 -21.7492 66.161 -23.3919 -33.8369 -4.92075 67.2511 -5.75703 53.815 TIMING: 41514500 CPU: 27397.8, 0.0096997/step Wall: 27397.8, 0.0096997/step, 22.863 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41514500 1901.3043 10521.8799 6851.6005 82.6621 -81730.6631 773.8600 0.0000 0.0000 24528.2654 -37071.0909 311.7084 -61599.3563 -36896.7803 310.4079 143.1789 138.2447 349358.3148 6.0938 5.5996 LDB: ============= START OF LOAD BALANCING ============== 27400 LDB: ============== END OF LOAD BALANCING =============== 27400 LDB: =============== DONE WITH MIGRATION ================ 27400 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27400.4 LDB: Largest compute 78 load 0.046399 is 14.1% of average load 0.330202 LDB: Average compute 0.012472 is 3.8% of average load 0.330202 LDB: TIME 27400.4 LOAD: AVG 0.330202 MAX 0.358524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27400.4 LOAD: AVG 0.330202 MAX 0.358524 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27400.4 LOAD: AVG 0.330202 MAX 0.349385 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27400.4 LDB: =============== DONE WITH MIGRATION ================ 27400.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41515000 -218.399 190.167 -207.583 190.167 -162.227 -13.6319 -207.583 -13.6319 220.491 GPRESSURE: 41515000 -50.534 389.802 -90.9711 -15.1392 -64.9177 29.9187 -293.826 -228.928 27.7861 PRESSAVG: 41515000 -48.2707 -22.5437 -7.38112 -22.5437 -12.9533 23.0919 -7.38112 23.0919 -0.537907 GPRESSAVG: 41515000 -47.8657 -22.0013 -5.41363 -22.4822 -12.4932 20.9454 -8.62665 22.5284 0.783447 TIMING: 41515000 CPU: 27402.6, 0.00966462/step Wall: 27402.6, 0.00966462/step, 22.779 hours remaining, 3926.648438 MB of memory 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 1879.4962 10391.3742 6783.6567 93.5831 -81396.5608 710.3367 0.0000 0.0000 24413.1575 -37124.9564 310.2456 -61538.1139 -36951.6357 309.6279 -53.3785 -29.2219 349555.9826 -20.5873 -19.8585 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 68.0911 83.2993 274.452 83.2993 -329.658 -151.785 274.452 -151.785 -57.0126 GPRESSURE: 41515500 162.313 58.836 242.21 -32.5961 -214.816 -178.91 240.036 -106.591 -179.957 PRESSAVG: 41515500 -8.79658 5.16745 11.224 5.16745 -3.24243 -60.3689 11.224 -60.3689 24.3636 GPRESSAVG: 41515500 -9.74254 5.42654 10.7496 4.89981 -2.32488 -59.3128 12.4938 -60.0714 26.2701 TIMING: 41515500 CPU: 27407.5, 0.00967874/step Wall: 27407.5, 0.00967873/step, 22.8109 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41515500 1941.7171 10414.6158 6842.3349 95.8966 -81504.1578 666.4983 0.0000 0.0000 24264.6770 -37278.4181 308.3587 -61543.0951 -37100.6032 310.1861 -106.1932 -77.4865 349398.6964 4.1082 4.7342 PRESSURE: 41516000 -202.913 152.641 -207.342 152.641 22.0385 391.891 -207.342 391.891 -149.27 GPRESSURE: 41516000 7.68392 -28.0645 -113.389 279.905 -130.355 262.776 29.8993 272.524 -158.013 PRESSAVG: 41516000 1.96889 -11.3006 -23.8917 -11.3006 -4.41986 -22.3257 -23.8917 -22.3257 -24.8531 GPRESSAVG: 41516000 4.54394 -10.7129 -23.1495 -11.4226 -4.71388 -23.7509 -23.2908 -21.0858 -26.0133 TIMING: 41516000 CPU: 27412.3, 0.00962614/step Wall: 27412.3, 0.00962614/step, 22.6856 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41516000 1970.2374 10464.6211 6835.1669 89.4646 -81286.8994 356.6458 0.0000 0.0000 24514.8787 -37055.8849 311.5383 -61570.7636 -36883.3892 309.2549 -110.0482 -93.5611 349282.3201 -9.1014 -8.7278 LDB: ============= START OF LOAD BALANCING ============== 27415.4 LDB: ============== END OF LOAD BALANCING =============== 27415.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27415.4 LDB: ============= START OF LOAD BALANCING ============== 27415.8 LDB: Largest compute 2463 load 0.048758 is 14.8% of average load 0.330383 LDB: Average compute 0.012490 is 3.8% of average load 0.330383 LDB: TIME 27415.8 LOAD: AVG 0.330383 MAX 0.359619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27415.8 LOAD: AVG 0.330383 MAX 0.359619 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27415.8 LOAD: AVG 0.330383 MAX 0.348825 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27415.8 LDB: =============== DONE WITH MIGRATION ================ 27415.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41516500 229.641 -424.47 184.004 -424.47 110.166 26.2212 184.004 26.2212 425.533 GPRESSURE: 41516500 375.069 -413.217 134.75 -250.944 74.5311 72.7803 195.09 18.1596 421.643 PRESSAVG: 41516500 76.9361 54.4714 59.339 54.4714 -61.4283 27.0546 59.339 27.0546 26.9525 GPRESSAVG: 41516500 77.6064 54.911 58.5648 54.4148 -60.4688 26.1495 60.0625 26.6597 26.3359 TIMING: 41516500 CPU: 27417.1, 0.00965024/step Wall: 27417.1, 0.00965024/step, 22.7411 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41516500 1919.5967 10401.1130 6847.1665 95.6844 -81490.1249 686.3822 0.0000 0.0000 24651.6395 -36888.5426 313.2762 -61540.1821 -36715.7941 310.5112 255.1134 290.4142 349939.8338 14.1534 14.4912 PRESSURE: 41517000 -346.516 -127.388 -204.635 -127.388 -132.976 196.735 -204.635 196.735 -508.658 GPRESSURE: 41517000 -350.247 120.963 -190.763 -74.0525 -242.687 191.954 -84.3448 30.7009 -389.388 PRESSAVG: 41517000 22.7325 5.10728 66.1361 5.10728 -75.9919 -4.81895 66.1361 -4.81895 -22.5548 GPRESSAVG: 41517000 23.0957 5.14505 64.023 3.88145 -75.1794 -4.11824 66.5168 -6.16831 -23.6398 TIMING: 41517000 CPU: 27421.9, 0.00968788/step Wall: 27421.9, 0.00968789/step, 22.8284 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41517000 1963.2287 10490.0193 6757.1107 96.2511 -81337.9104 651.9251 0.0000 0.0000 24618.1208 -36761.2547 312.8503 -61379.3755 -36589.9304 310.8592 -329.3834 -327.4410 349575.2313 -25.2714 -25.2412 PRESSURE: 41517500 281.292 290.082 -7.33147 290.082 -94.9311 -381.825 -7.33147 -381.825 -337.208 GPRESSURE: 41517500 90.5659 386.509 81.5001 141.379 124.87 -489.67 21.8468 -237.84 -389.732 PRESSAVG: 41517500 21.2649 -9.45448 76.4508 -9.45448 -47.155 -47.9054 76.4508 -47.9054 -2.40052 GPRESSAVG: 41517500 20.7552 -10.2403 78.1983 -8.25596 -48.5056 -48.0635 74.6232 -47.7005 -2.23373 TIMING: 41517500 CPU: 27426.8, 0.00972312/step Wall: 27426.8, 0.00972312/step, 22.9101 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41517500 1923.7684 10415.1636 6818.5983 83.3918 -81364.8223 466.5906 0.0000 0.0000 24616.2759 -37041.0337 312.8268 -61657.3096 -36854.1585 310.7632 -50.2824 -58.0987 348849.8925 -9.4302 -9.9947 LDB: ============= START OF LOAD BALANCING ============== 27430.9 LDB: ============== END OF LOAD BALANCING =============== 27430.9 LDB: =============== DONE WITH MIGRATION ================ 27430.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27431.3 LDB: Largest compute 78 load 0.048310 is 14.6% of average load 0.330755 LDB: Average compute 0.012502 is 3.8% of average load 0.330755 LDB: TIME 27431.3 LOAD: AVG 0.330755 MAX 0.353039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27431.3 LOAD: AVG 0.330755 MAX 0.353039 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27431.3 LOAD: AVG 0.330755 MAX 0.349876 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27431.3 LDB: =============== DONE WITH MIGRATION ================ 27431.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41518000 142.913 278.351 80.2887 278.351 -285.096 -87.4378 80.2887 -87.4378 -279.365 GPRESSURE: 41518000 163.67 273.177 189.739 119.329 -170.083 -224.38 259.112 -137.762 -318.342 PRESSAVG: 41518000 0.92482 57.226 108.99 57.226 22.7634 -8.2074 108.99 -8.2074 8.79665 GPRESSAVG: 41518000 1.84546 57.9191 106.495 57.0313 24.2159 -9.50134 109.793 -11.351 8.00164 TIMING: 41518000 CPU: 27431.6, 0.00966969/step Wall: 27431.6, 0.00966969/step, 22.7829 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41518000 1899.0819 10508.7848 6839.4965 95.7707 -81643.9783 606.5685 0.0000 0.0000 24389.1321 -37305.1439 309.9403 -61694.2761 -37133.3236 309.8864 -140.5158 -108.2517 348122.4080 10.8283 11.3543 PRESSURE: 41518500 356.737 -216.403 -86.8801 -216.403 -172.128 -113.832 -86.8801 -113.832 313.921 GPRESSURE: 41518500 441.937 32.4376 1.17042 -284.133 -90.7761 -98.3858 101.364 -23.933 251.121 PRESSAVG: 41518500 80.763 36.6516 54.6061 36.6516 5.44485 -6.35316 54.6061 -6.35316 -12.3976 GPRESSAVG: 41518500 79.8498 37.6792 55.3718 34.3442 4.12841 -7.96567 55.685 -4.37304 -11.9923 TIMING: 41518500 CPU: 27436.5, 0.00967432/step Wall: 27436.5, 0.00967432/step, 22.7924 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41518500 1865.6631 10428.4934 6846.8057 83.3643 -81641.0150 519.9019 0.0000 0.0000 24370.2608 -37526.5257 309.7004 -61896.7864 -37339.2007 308.1365 166.1769 200.7607 349549.1440 24.6034 23.9953 PRESSURE: 41519000 -43.6934 -357.637 -103.172 -357.637 -117.217 338.158 -103.172 338.158 611.936 GPRESSURE: 41519000 -4.48373 -328.27 -271.009 -293.06 -112.522 277.521 -73.6188 312.02 650.784 PRESSAVG: 41519000 51.8277 -28.3689 35.0587 -28.3689 -73.7248 -0.023161 35.0587 -0.023161 -0.674266 GPRESSAVG: 41519000 51.291 -28.0469 35.7044 -29.7509 -73.9535 1.5625 35.9866 -3.22961 0.839034 TIMING: 41519000 CPU: 27441.3, 0.0095737/step Wall: 27441.3, 0.0095737/step, 22.554 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41519000 1837.3856 10439.8347 6866.1658 92.7200 -81571.6992 644.1598 0.0000 0.0000 24283.4704 -37407.9628 308.5975 -61691.4332 -37230.7666 308.6720 150.3420 177.9262 350602.0879 -7.5238 -7.2745 LDB: ============= START OF LOAD BALANCING ============== 27446.3 LDB: ============== END OF LOAD BALANCING =============== 27446.3 LDB: =============== DONE WITH MIGRATION ================ 27446.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27446.7 LDB: Largest compute 78 load 0.045606 is 13.8% of average load 0.330908 LDB: Average compute 0.012496 is 3.8% of average load 0.330908 LDB: TIME 27446.7 LOAD: AVG 0.330908 MAX 0.351494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27446.7 LOAD: AVG 0.330908 MAX 0.351494 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27446.7 LOAD: AVG 0.330908 MAX 0.34991 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27446.7 LDB: =============== DONE WITH MIGRATION ================ 27446.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41519500 -374.163 43.7434 -233.356 43.7434 -26.1993 -131.41 -233.356 -131.41 60.5562 GPRESSURE: 41519500 -290.83 30.9284 -213.954 195.556 45.56 -110.806 -351.878 -73.9352 -63.1982 PRESSAVG: 41519500 41.685 5.37449 54.0001 5.37449 2.48435 42.6296 54.0001 42.6296 6.6379 GPRESSAVG: 41519500 42.091 5.64969 54.6546 5.94343 1.72159 42.5054 56.6731 43.4115 7.94911 TIMING: 41519500 CPU: 27446.1, 0.00960836/step Wall: 27446.1, 0.00960836/step, 22.6344 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41519500 1911.9305 10462.6630 6903.5247 91.0678 -81700.2947 659.3847 0.0000 0.0000 24491.1599 -37180.5641 311.2368 -61671.7240 -36999.5840 309.9991 -113.2686 -102.8228 348548.4929 16.9357 17.2539 PRESSURE: 41520000 -64.695 -193.268 64.4179 -193.268 -246.285 55.6218 64.4179 55.6218 -68.8245 GPRESSURE: 41520000 41.5229 -54.6821 130.79 -206.163 -305.651 -14.5963 111.26 63.22 -55.9489 PRESSAVG: 41520000 20.2638 18.2221 12.0504 18.2221 -20.7546 20.1435 12.0504 20.1435 9.35644 GPRESSAVG: 41520000 21.7676 17.0337 10.733 18.1223 -21.0989 19.6708 9.81867 19.8728 10.0273 TIMING: 41520000 CPU: 27450.9, 0.00965955/step Wall: 27450.9, 0.00965955/step, 22.7536 hours remaining, 3926.648438 MB of memory 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 1951.8689 10370.8395 6848.8302 91.1998 -81436.5299 478.4541 0.0000 0.0000 24372.0040 -37323.3333 309.7226 -61695.3373 -37141.5824 310.5940 -126.6016 -106.6923 348697.9277 2.9552 3.5653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41520000 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: 41520500 -325.176 86.0192 -79.5947 86.0192 -326.719 21.3189 -79.5947 21.3189 -435.363 GPRESSURE: 41520500 -322.649 167.629 -47.381 115.665 -326.281 120.487 26.609 176.94 -379.43 PRESSAVG: 41520500 95.8259 5.79994 -52.1804 5.79994 -35.9133 1.16552 -52.1804 1.16552 -0.765951 GPRESSAVG: 41520500 95.7061 7.27974 -53.2754 6.63669 -37.0935 0.761523 -53.1027 2.9493 -1.64614 TIMING: 41520500 CPU: 27455.8, 0.009748/step Wall: 27455.8, 0.009748/step, 22.9606 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41520500 1927.1258 10500.8161 6826.9366 83.9962 -81295.6256 480.8876 0.0000 0.0000 24387.2230 -37088.6404 309.9160 -61475.8634 -36913.9999 309.9784 -362.4192 -342.7866 348955.0097 19.7156 18.9888 LDB: ============= START OF LOAD BALANCING ============== 27461.8 LDB: ============== END OF LOAD BALANCING =============== 27461.8 LDB: =============== DONE WITH MIGRATION ================ 27461.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27462.2 LDB: Largest compute 78 load 0.045167 is 13.7% of average load 0.330122 LDB: Average compute 0.012504 is 3.8% of average load 0.330122 LDB: TIME 27462.2 LOAD: AVG 0.330122 MAX 0.353928 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27462.2 LOAD: AVG 0.330122 MAX 0.353928 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27462.2 LOAD: AVG 0.330122 MAX 0.348843 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27462.2 LDB: =============== DONE WITH MIGRATION ================ 27462.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41521000 -285.742 -38.4042 102.887 -38.4042 -946.909 90.8666 102.887 90.8666 -160.516 GPRESSURE: 41521000 -221.808 6.48652 178.617 -140.473 -812.085 -33.8132 91.2296 198.02 -297.838 PRESSAVG: 41521000 0.141741 22.1604 43.9258 22.1604 16.3818 40.5435 43.9258 40.5435 28.4696 GPRESSAVG: 41521000 0.262831 21.4284 43.4382 22.5978 16.5695 40.2792 44.075 39.676 29.3571 TIMING: 41521000 CPU: 27460.6, 0.00970918/step Wall: 27460.6, 0.00970918/step, 22.8678 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41521000 1891.8527 10523.7355 6889.9441 97.9144 -81375.0278 510.0851 0.0000 0.0000 24171.2452 -37290.2508 307.1713 -61461.4960 -37117.6166 309.0398 -464.3890 -443.9104 350074.2668 14.9977 15.3965 PRESSURE: 41521500 -132.71 -172.382 -244.55 -172.382 -318.359 -64.152 -244.55 -64.152 13.9139 GPRESSURE: 41521500 -136.566 -96.9509 -425.493 -30.2503 -480.967 -144.787 -350.386 89.1808 174.921 PRESSAVG: 41521500 25.9855 -32.2778 65.1547 -32.2778 -35.5251 104.305 65.1547 104.305 31.9642 GPRESSAVG: 41521500 26.3241 -32.4183 65.5631 -31.7698 -36.6846 104.862 63.7474 104.141 30.4823 TIMING: 41521500 CPU: 27465.5, 0.00972363/step Wall: 27465.5, 0.00972363/step, 22.9005 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41521500 1948.9343 10427.9652 6917.9966 92.5858 -81664.4050 641.2298 0.0000 0.0000 24363.2522 -37272.4412 309.6114 -61635.6933 -37086.5109 309.6159 -145.7185 -147.5375 348848.0711 7.4748 6.7073 PRESSURE: 41522000 261.705 -113.233 -83.7172 -113.233 127.015 388.816 -83.7172 388.816 159.086 GPRESSURE: 41522000 176.788 -21.1286 -150.545 -262.87 255.95 277.814 -184.638 291.542 70.916 PRESSAVG: 41522000 11.8837 -41.8207 58.8147 -41.8207 -6.22821 32.9252 58.8147 32.9252 18.617 GPRESSAVG: 41522000 11.2247 -41.8446 57.6771 -39.3267 -5.78309 32.3322 59.8591 32.8541 19.4353 TIMING: 41522000 CPU: 27470.3, 0.00965394/step Wall: 27470.3, 0.00965394/step, 22.735 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41522000 1910.3470 10360.0410 6809.2051 83.8855 -81737.6550 821.9104 0.0000 0.0000 24267.2880 -37484.9782 308.3919 -61752.2662 -37310.6770 308.4473 182.6020 167.8848 350244.2993 8.0908 8.2923 PRESSURE: 41522500 -14.8096 -24.3508 467.878 -24.3508 -137.878 304.633 467.878 304.633 -49.6012 GPRESSURE: 41522500 -31.8849 -228.615 362.253 -148.694 -48.1102 310.595 260.695 -91.456 -97.3878 PRESSAVG: 41522500 14.2533 -54.7873 29.6226 -54.7873 -11.3872 52.9782 29.6226 52.9782 -19.0556 GPRESSAVG: 41522500 13.6969 -57.6749 31.8208 -56.0963 -12.1635 54.7314 30.0133 51.3241 -18.0016 TIMING: 41522500 CPU: 27475.2, 0.00972931/step Wall: 27475.2, 0.00972931/step, 22.9112 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41522500 1908.4748 10386.4981 6881.4937 89.6791 -81309.3779 340.8835 0.0000 0.0000 24466.0473 -37236.3013 310.9177 -61702.3486 -37059.5543 309.0325 -67.4296 -59.1276 350002.6498 -5.3965 -5.4894 LDB: ============= START OF LOAD BALANCING ============== 27477.4 LDB: ============== END OF LOAD BALANCING =============== 27477.4 LDB: =============== DONE WITH MIGRATION ================ 27477.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27477.8 LDB: Largest compute 2466 load 0.045347 is 13.8% of average load 0.329355 LDB: Average compute 0.012480 is 3.8% of average load 0.329355 LDB: TIME 27477.8 LOAD: AVG 0.329355 MAX 0.357798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27477.8 LOAD: AVG 0.329355 MAX 0.357798 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27477.8 LOAD: AVG 0.329355 MAX 0.348636 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27477.8 LDB: =============== DONE WITH MIGRATION ================ 27477.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41523000 -200.36 9.04114 -60.4839 9.04114 -235.683 -209.843 -60.4839 -209.843 -106.088 GPRESSURE: 41523000 15.1164 21.6968 37.522 76.2065 -381.692 -183.979 -82.4307 -85.6985 -150.013 PRESSAVG: 41523000 20.4134 6.69268 11.1179 6.69268 -54.7395 70.5692 11.1179 70.5692 13.4618 GPRESSAVG: 41523000 20.3385 8.1053 10.8934 5.97441 -54.8542 69.4733 11.364 69.7596 12.5527 TIMING: 41523000 CPU: 27480, 0.00965471/step Wall: 27480, 0.00965471/step, 22.7342 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41523000 1868.6862 10513.2807 6885.3455 98.1853 -81054.7296 322.0500 0.0000 0.0000 24290.0270 -37077.1550 308.6808 -61367.1820 -36901.2692 310.5029 -180.7106 -172.1962 350093.7643 -6.9548 -7.3210 PRESSURE: 41523500 -168.459 92.2295 165.7 92.2295 79.3507 -302.076 165.7 -302.076 195.973 GPRESSURE: 41523500 -4.02519 121.021 188.751 153.27 32.9561 -287.872 209.829 -211.056 159.42 PRESSAVG: 41523500 7.72056 4.04561 -41.4376 4.04561 -31.5188 11.1214 -41.4376 11.1214 11.7747 GPRESSAVG: 41523500 7.43627 3.21648 -40.3843 5.81938 -33.0945 11.0112 -42.1295 12.6266 11.4806 TIMING: 41523500 CPU: 27484.8, 0.00964769/step Wall: 27484.8, 0.00964769/step, 22.7163 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41523500 1912.7499 10450.3561 6872.9595 86.3698 -81643.6968 777.0732 0.0000 0.0000 24509.2087 -37034.9797 311.4662 -61544.1884 -36861.5074 310.8429 35.6215 62.7835 349842.4601 -4.0078 -4.7259 PRESSURE: 41524000 355.693 -236.494 -398.96 -236.494 -384.815 -296.653 -398.96 -296.653 458.199 GPRESSURE: 41524000 458.475 -91.4546 -377.753 -208.712 -321.861 -103.058 -146.61 -179.125 427.574 PRESSAVG: 41524000 23.7797 -33.0951 31.5524 -33.0951 -43.9966 41.3667 31.5524 41.3667 12.5056 GPRESSAVG: 41524000 24.8498 -34.1886 32.2918 -32.1374 -44.8576 41.4464 33.3196 42.7619 12.6426 TIMING: 41524000 CPU: 27489.7, 0.00963985/step Wall: 27489.7, 0.00963986/step, 22.6965 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41524000 1931.3454 10430.0924 6952.0468 91.1952 -81430.6180 725.1059 0.0000 0.0000 24429.9869 -36870.8454 310.4595 -61300.8323 -36686.4866 310.6073 143.0257 188.0626 350403.9188 -2.5704 -2.4551 LDB: ============= START OF LOAD BALANCING ============== 27492.8 LDB: ============== END OF LOAD BALANCING =============== 27492.8 LDB: =============== DONE WITH MIGRATION ================ 27492.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27493.2 LDB: Largest compute 2466 load 0.043794 is 13.2% of average load 0.330870 LDB: Average compute 0.012456 is 3.8% of average load 0.330870 LDB: TIME 27493.2 LOAD: AVG 0.33087 MAX 0.359782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27493.2 LOAD: AVG 0.33087 MAX 0.359782 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27493.2 LOAD: AVG 0.33087 MAX 0.350132 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27493.2 LDB: =============== DONE WITH MIGRATION ================ 27493.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41524500 -728.81 -166.102 147.461 -166.102 -617.971 -143.449 147.461 -143.449 344.545 GPRESSURE: 41524500 -697.615 -36.4004 213.322 -213.796 -502.101 69.4646 2.36493 13.9644 243.072 PRESSAVG: 41524500 54.0366 -30.9334 -7.3362 -30.9334 -42.9857 106.466 -7.3362 106.466 7.75236 GPRESSAVG: 41524500 53.8087 -31.5943 -7.8529 -32.7015 -43.6327 104.186 -8.64692 105.555 7.71827 TIMING: 41524500 CPU: 27494.5, 0.00963194/step Wall: 27494.5, 0.00963194/step, 22.6765 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41524500 1942.7277 10567.1322 6866.2076 91.9225 -81575.2175 731.9897 0.0000 0.0000 24360.9296 -37014.3080 309.5819 -61375.2377 -36834.7507 311.6275 -334.0786 -318.8812 350798.9897 6.2677 5.9648 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 -231.57 15.837 -301.344 15.837 52.4536 29.129 -301.344 29.129 331.205 GPRESSURE: 41525000 -214.568 54.8616 -285.942 193.583 141.491 319.846 -164.537 12.1692 255.32 PRESSAVG: 41525000 -15.2955 -21.1801 -8.12484 -21.1801 15.7971 -15.961 -8.12484 -15.961 20.479 GPRESSAVG: 41525000 -15.615 -19.4984 -6.28975 -18.8029 15.9184 -16.0554 -10.4307 -17.2064 21.6937 TIMING: 41525000 CPU: 27499.3, 0.00969895/step Wall: 27499.3, 0.00969895/step, 22.8329 hours remaining, 3926.648438 MB of memory 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 1933.2224 10579.7101 6876.5653 93.1823 -81399.6084 615.6288 0.0000 0.0000 24331.1747 -36970.1250 309.2037 -61301.2997 -36805.0352 310.6872 50.6961 60.7480 350616.4958 6.9935 7.3324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41525000 PRESSURE: 41525500 -142.818 37.7756 87.977 37.7756 -654.462 175.981 87.977 175.981 -404.009 GPRESSURE: 41525500 -212.077 17.0071 168.718 -86.9778 -646.774 -10.2693 164.435 206.669 -199.208 PRESSAVG: 41525500 46.2737 -21.3453 40.4461 -21.3453 -62.2638 -7.74411 40.4461 -7.74411 -13.4075 GPRESSAVG: 41525500 47.003 -22.3722 41.4915 -21.2917 -65.9277 -8.37313 40.6914 -7.56847 -14.3757 TIMING: 41525500 CPU: 27504.2, 0.00968329/step Wall: 27504.2, 0.00968329/step, 22.7947 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41525500 1888.5744 10404.3314 6867.0776 96.8808 -81428.3647 510.0653 0.0000 0.0000 24406.9244 -37254.5108 310.1664 -61661.4352 -37068.5855 311.1347 -400.4298 -352.6866 349628.9153 -9.7992 -11.1001 LDB: ============= START OF LOAD BALANCING ============== 27508.3 LDB: ============== END OF LOAD BALANCING =============== 27508.3 LDB: =============== DONE WITH MIGRATION ================ 27508.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27508.7 LDB: Largest compute 78 load 0.045525 is 13.8% of average load 0.330645 LDB: Average compute 0.012516 is 3.8% of average load 0.330645 LDB: TIME 27508.7 LOAD: AVG 0.330645 MAX 0.354877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27508.7 LOAD: AVG 0.330645 MAX 0.354877 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27508.7 LOAD: AVG 0.330645 MAX 0.349928 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27508.7 LDB: =============== DONE WITH MIGRATION ================ 27508.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41526000 196.438 -41.1939 -252.322 -41.1939 -200.692 -364.806 -252.322 -364.806 203.217 GPRESSURE: 41526000 166.046 -140.569 -381.56 -12.2468 -135.951 -277.451 -170.952 -278.765 156.692 PRESSAVG: 41526000 25.207 -45.9547 35.8669 -45.9547 -52.9486 -25.3533 35.8669 -25.3533 -20.9448 GPRESSAVG: 41526000 24.8209 -44.2233 34.9756 -45.9627 -52.9297 -24.0933 38.012 -23.3099 -21.3529 TIMING: 41526000 CPU: 27509, 0.00970261/step Wall: 27509, 0.00970261/step, 22.8389 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41526000 1863.3208 10470.0814 6870.2378 90.2205 -81169.4980 149.1709 0.0000 0.0000 24411.0287 -37315.4379 310.2185 -61726.4666 -37133.8337 309.4461 66.3210 62.2625 350744.8129 -16.2288 -16.4872 PRESSURE: 41526500 -595.266 -202.569 -390.241 -202.569 346.545 -169.311 -390.241 -169.311 -286.756 GPRESSURE: 41526500 -410.271 -123.74 -393.53 -198.383 166.806 -174.829 -199.052 -139.15 -174.997 PRESSAVG: 41526500 10.3199 14.3084 26.6995 14.3084 -42.2685 -11.7837 26.6995 -11.7837 19.4895 GPRESSAVG: 41526500 10.8572 14.7353 27.0302 16.053 -42.87 -11.6961 24.6631 -13.1102 19.8638 TIMING: 41526500 CPU: 27513.9, 0.00967578/step Wall: 27513.9, 0.00967578/step, 22.7744 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41526500 1926.0944 10500.5095 6842.9754 111.2046 -81072.6199 376.1057 0.0000 0.0000 24171.5227 -37144.2077 307.1749 -61315.7304 -36968.7591 309.1607 -178.4924 -139.4871 350591.6729 -4.1530 -4.0497 PRESSURE: 41527000 -130.282 325.166 148.034 325.166 331.525 -292.369 148.034 -292.369 -533.961 GPRESSURE: 41527000 -70.4243 111.35 105.067 159.898 304.091 -361.607 -13.4924 -382.814 -523.194 PRESSAVG: 41527000 -33.2194 -24.4191 23.4854 -24.4191 0.649067 -8.48868 23.4854 -8.48868 0.477019 GPRESSAVG: 41527000 -32.2762 -23.9022 23.4148 -26.1625 0.549272 -9.07144 23.2879 -7.69011 -0.0219912 TIMING: 41527000 CPU: 27518.7, 0.00970418/step Wall: 27518.7, 0.00970418/step, 22.8399 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41527000 1890.0899 10419.4641 6905.5191 89.4329 -81267.8840 472.4515 0.0000 0.0000 24517.1053 -36973.8211 311.5666 -61490.9264 -36794.1621 310.1121 -110.9061 -96.5091 349372.9328 -10.6978 -10.5830 LDB: ============= START OF LOAD BALANCING ============== 27523.8 LDB: ============== END OF LOAD BALANCING =============== 27523.8 LDB: =============== DONE WITH MIGRATION ================ 27523.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27524.2 LDB: Largest compute 2464 load 0.043550 is 13.2% of average load 0.330084 LDB: Average compute 0.012457 is 3.8% of average load 0.330084 LDB: TIME 27524.2 LOAD: AVG 0.330084 MAX 0.358887 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27524.2 LOAD: AVG 0.330084 MAX 0.358887 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27524.2 LOAD: AVG 0.330084 MAX 0.349677 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27524.2 LDB: =============== DONE WITH MIGRATION ================ 27524.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41527500 -165.457 -211.773 105.34 -211.773 119.486 358.746 105.34 358.746 -125.078 GPRESSURE: 41527500 -28.7324 -264.967 162.486 -155.351 127.258 293.347 62.832 240.827 -186.718 PRESSAVG: 41527500 -14.4861 -8.07631 47.684 -8.07631 -19.3818 -4.04604 47.684 -4.04604 -11.2432 GPRESSAVG: 41527500 -12.9826 -7.98726 44.995 -6.34168 -18.874 -3.83754 48.6871 -3.51166 -11.1345 TIMING: 41527500 CPU: 27523.6, 0.00973648/step Wall: 27523.6, 0.00973648/step, 22.9145 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41527500 1852.0652 10607.5221 6856.8323 87.7305 -81010.2051 306.1255 0.0000 0.0000 24406.2821 -36893.6475 310.1582 -61299.9296 -36720.5546 311.4951 -57.0166 -29.3974 350845.6619 -15.0370 -14.3304 PRESSURE: 41528000 272.504 109.334 -72.0304 109.334 119.853 15.6811 -72.0304 15.6811 764.929 GPRESSURE: 41528000 414.648 126.335 -56.7445 193.7 98.0927 135.177 -66.2096 75.7765 702.73 PRESSAVG: 41528000 21.3642 18.1748 -21.9474 18.1748 -13.5635 16.2629 -21.9474 16.2629 8.43897 GPRESSAVG: 41528000 19.4133 18.6436 -18.593 19.3907 -12.7983 15.5344 -22.8991 15.1667 8.14143 TIMING: 41528000 CPU: 27528.4, 0.00970634/step Wall: 27528.4, 0.00970634/step, 22.8423 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41528000 1882.8497 10484.8358 6845.1628 88.1208 -81593.2499 727.4036 0.0000 0.0000 24555.6029 -37009.2743 312.0558 -61564.8772 -36830.0951 310.6278 385.7622 405.1571 349655.2983 5.4132 4.9188 PRESSURE: 41528500 -342.718 -211.817 -404.404 -211.817 -381.073 -35.7647 -404.404 -35.7647 -429.182 GPRESSURE: 41528500 -187.851 -305.529 -312.901 -178.84 -459.946 -74.7486 -317.176 -223.469 -490.225 PRESSAVG: 41528500 3.93003 66.0861 40.4513 66.0861 -7.10588 -2.7522 40.4513 -2.7522 8.39284 GPRESSAVG: 41528500 5.90262 66.6602 39.9561 64.0985 -8.20158 -0.995599 40.2385 -2.39355 6.92664 TIMING: 41528500 CPU: 27533.3, 0.00968804/step Wall: 27533.3, 0.00968804/step, 22.7978 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41528500 1910.9348 10415.9060 6896.9235 82.6447 -81524.4524 562.6047 0.0000 0.0000 24418.3455 -37237.0932 310.3115 -61655.4386 -37060.4455 311.1027 -384.3244 -379.3410 350810.0095 1.7390 1.5426 LDB: ============= START OF LOAD BALANCING ============== 27539.3 LDB: ============== END OF LOAD BALANCING =============== 27539.3 LDB: =============== DONE WITH MIGRATION ================ 27539.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27539.7 LDB: Largest compute 77 load 0.041744 is 12.6% of average load 0.330579 LDB: Average compute 0.012439 is 3.8% of average load 0.330579 LDB: TIME 27539.7 LOAD: AVG 0.330579 MAX 0.358654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27539.7 LOAD: AVG 0.330579 MAX 0.358654 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27539.7 LOAD: AVG 0.330579 MAX 0.349928 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27539.7 LDB: =============== DONE WITH MIGRATION ================ 27539.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41529000 177.662 -53.7576 -66.8555 -53.7576 149.078 119.416 -66.8555 119.416 369.222 GPRESSURE: 41529000 212.263 -72.5878 -11.2707 -104.122 212.483 186.962 -56.3746 232.32 281.34 PRESSAVG: 41529000 -38.8663 49.2863 -16.4189 49.2863 3.16869 -4.81831 -16.4189 -4.81831 -25.9443 GPRESSAVG: 41529000 -38.8169 48.1571 -17.2641 50.8937 2.36523 -4.24424 -16.838 -3.45624 -23.3347 TIMING: 41529000 CPU: 27538.1, 0.00965197/step Wall: 27538.1, 0.00965197/step, 22.7116 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41529000 1897.4526 10346.9295 6868.9377 91.7722 -81300.0555 527.1159 0.0000 0.0000 24335.3031 -37232.5445 309.2562 -61567.8477 -37056.1421 309.6353 231.9872 235.3618 350683.6665 -20.5473 -19.9288 PRESSURE: 41529500 5.63976 17.6329 -127.336 17.6329 24.641 346.911 -127.336 346.911 360.289 GPRESSURE: 41529500 111.982 194.672 -132.809 65.3515 -61.7822 238.07 -178.538 325.835 413.264 PRESSAVG: 41529500 -20.7376 22.7834 -1.99187 22.7834 44.5545 18.0835 -1.99187 18.0835 -9.71885 GPRESSAVG: 41529500 -19.8995 24.6796 -1.97308 21.0203 44.9014 19.2166 0.134748 16.8832 -9.90895 TIMING: 41529500 CPU: 27542.9, 0.00968574/step Wall: 27542.9, 0.00968574/step, 22.7897 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41529500 1889.9783 10483.0349 6948.7241 97.6991 -81732.2681 788.7172 0.0000 0.0000 24348.4713 -37175.6432 309.4235 -61524.1145 -36997.7676 310.4884 130.1901 154.4879 350052.9783 4.6993 5.0310 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 -233.537 128.596 -42.8926 128.596 434.109 -362.609 -42.8926 -362.609 -257.703 GPRESSURE: 41530000 -203.543 159.089 80.0509 101.095 493.772 -286.898 -123.589 -413.559 -276.08 PRESSAVG: 41530000 14.9064 46.5761 68.2815 46.5761 11.8212 -0.307947 68.2815 -0.307947 -2.79205 GPRESSAVG: 41530000 13.8708 44.6694 68.4553 46.9099 10.9641 0.113423 65.108 -0.18707 -3.07027 TIMING: 41530000 CPU: 27547.8, 0.00971053/step Wall: 27547.8, 0.00971053/step, 22.8467 hours remaining, 3926.648438 MB of memory 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 1902.7406 10477.0971 6902.0677 104.1892 -81430.6576 564.7349 0.0000 0.0000 24425.7689 -37054.0592 310.4058 -61479.8281 -36861.3266 310.0932 -19.0433 4.7162 350885.3023 7.9785 7.2549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41530000 PRESSURE: 41530500 -140.739 118.405 -38.9371 118.405 -634.862 -307.035 -38.9371 -307.035 155.196 GPRESSURE: 41530500 -31.9692 137.653 -80.3718 77.4754 -678.505 -209.787 14.4625 -222.64 97.9729 PRESSAVG: 41530500 -4.42649 14.1935 70.8877 14.1935 12.956 -0.0352501 70.8877 -0.03525 -9.62058 GPRESSAVG: 41530500 -3.54855 15.0826 69.9883 15.5628 13.524 -0.344188 69.1567 0.244389 -9.63868 TIMING: 41530500 CPU: 27552.6, 0.00966521/step Wall: 27552.6, 0.00966521/step, 22.7387 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41530500 1842.1820 10370.4689 6914.2419 102.1649 -81296.2383 385.5903 0.0000 0.0000 24653.9455 -37027.6448 313.3055 -61681.5903 -36847.5951 309.9407 -206.8017 -204.1671 349919.9733 -0.3637 0.1123 LDB: ============= START OF LOAD BALANCING ============== 27554.8 LDB: ============== END OF LOAD BALANCING =============== 27554.8 LDB: =============== DONE WITH MIGRATION ================ 27554.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27555.2 LDB: Largest compute 2466 load 0.045319 is 13.7% of average load 0.330303 LDB: Average compute 0.012452 is 3.8% of average load 0.330303 LDB: TIME 27555.2 LOAD: AVG 0.330303 MAX 0.357728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27555.2 LOAD: AVG 0.330303 MAX 0.357728 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27555.2 LOAD: AVG 0.330303 MAX 0.349394 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27555.2 LDB: =============== DONE WITH MIGRATION ================ 27555.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41531000 166.963 72.747 281.059 72.747 612.58 118.224 281.059 118.224 405.652 GPRESSURE: 41531000 144.096 37.064 343.397 23.1589 635.388 278.507 48.8544 146.702 443.047 PRESSAVG: 41531000 -49.3786 33.6524 38.0467 33.6524 68.0605 5.42534 38.0467 5.42534 2.08261 GPRESSAVG: 41531000 -49.8665 34.3215 37.8846 34.2329 69.4867 6.22086 39.3329 5.87158 2.71274 TIMING: 41531000 CPU: 27557.4, 0.00963169/step Wall: 27557.4, 0.00963169/step, 22.6585 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41531000 1890.8357 10370.2229 6864.5958 83.0072 -81394.0255 794.1938 0.0000 0.0000 24511.2618 -36879.9083 311.4923 -61391.1700 -36702.8493 310.4739 395.0653 407.5104 349643.7821 6.9215 7.4443 PRESSURE: 41531500 509.157 -28.4507 -770.144 -28.4507 439.019 -422.227 -770.144 -422.227 403.389 GPRESSURE: 41531500 488.636 137.111 -685.712 171.507 590.726 -442.163 -743.903 -369.458 377.597 PRESSAVG: 41531500 -19.0314 -19.9006 -11.0283 -19.9006 52.3615 11.9016 -11.0283 11.9016 19.4293 GPRESSAVG: 41531500 -20.073 -18.2453 -11.5167 -22.8 54.1971 10.5346 -9.90008 12.2508 18.9807 TIMING: 41531500 CPU: 27562.2, 0.00959675/step Wall: 27562.2, 0.00959675/step, 22.575 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41531500 1958.8385 10355.1492 6941.4865 88.3724 -81007.2755 545.8508 0.0000 0.0000 24401.4351 -36716.1430 310.0966 -61117.5781 -36530.5635 310.8168 450.5217 485.6531 350794.0076 17.5865 17.7016 PRESSURE: 41532000 125.193 -94.2845 107.553 -94.2845 -497.269 -49.844 107.553 -49.844 187.024 GPRESSURE: 41532000 145.977 -63.4912 206.468 -129.498 -395.828 28.4588 -124.73 -17.5234 118.478 PRESSAVG: 41532000 -12.7874 -38.487 -11.8799 -38.487 51.7921 -51.8484 -11.8799 -51.8484 12.1298 GPRESSAVG: 41532000 -14.0203 -40.5485 -10.6477 -38.4677 54.1626 -49.6185 -11.2742 -53.8479 11.3196 TIMING: 41532000 CPU: 27567.1, 0.00965719/step Wall: 27567.1, 0.00965719/step, 22.7159 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41532000 1882.2207 10397.7695 6880.1616 87.2524 -81122.4883 427.5064 0.0000 0.0000 24448.6723 -36998.9054 310.6969 -61447.5776 -36815.5529 311.0254 -61.6838 -43.7911 350450.5003 17.0448 17.1540 LDB: ============= START OF LOAD BALANCING ============== 27570.2 LDB: ============== END OF LOAD BALANCING =============== 27570.2 LDB: =============== DONE WITH MIGRATION ================ 27570.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27570.6 LDB: Largest compute 2465 load 0.047337 is 14.3% of average load 0.330868 LDB: Average compute 0.012477 is 3.8% of average load 0.330868 LDB: TIME 27570.6 LOAD: AVG 0.330868 MAX 0.35954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27570.6 LOAD: AVG 0.330868 MAX 0.35954 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27570.6 LOAD: AVG 0.330868 MAX 0.350366 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27570.6 LDB: =============== DONE WITH MIGRATION ================ 27570.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41532500 235.425 20.595 199.147 20.595 403.69 -148.235 199.147 -148.235 62.1408 GPRESSURE: 41532500 262.839 73.7011 325.931 129.33 454.579 -114.153 116.889 57.2573 28.7416 PRESSAVG: 41532500 35.7376 -17.7423 53.5224 -17.7423 9.80866 35.0502 53.5224 35.0502 9.50489 GPRESSAVG: 41532500 36.1197 -14.6608 54.1046 -17.812 9.43533 35.3311 54.4765 34.9767 10.6139 TIMING: 41532500 CPU: 27571.9, 0.00972252/step Wall: 27571.9, 0.00972252/step, 22.8682 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41532500 1893.8965 10320.1694 6936.8291 86.4260 -81338.2480 580.6863 0.0000 0.0000 24287.8610 -37232.3797 308.6533 -61520.2407 -37067.6884 309.6784 233.7521 248.7196 349498.4570 18.3504 18.7230 PRESSURE: 41533000 214.961 115.783 101.658 115.783 -279.67 -143.033 101.658 -143.033 -175.25 GPRESSURE: 41533000 251.725 85.6782 -100.052 100.574 -231.141 -76.8789 -154.898 -153.052 -203.428 PRESSAVG: 41533000 9.87569 6.44242 53.9059 6.44242 17.7898 6.57222 53.9059 6.57222 -2.29799 GPRESSAVG: 41533000 8.67636 5.94277 54.5521 3.49539 19.8694 5.4711 52.9679 7.80129 -3.3895 TIMING: 41533000 CPU: 27576.8, 0.00967129/step Wall: 27576.8, 0.00967129/step, 22.7463 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41533000 1849.7277 10316.6192 6941.0594 90.2906 -81231.5860 591.2305 0.0000 0.0000 24420.7410 -37021.9177 310.3420 -61442.6587 -36848.4911 309.7761 -79.9865 -60.9483 350164.8397 8.4558 8.3854 PRESSURE: 41533500 -139.86 145.711 -142.129 145.711 309.191 -116.979 -142.129 -116.979 181.416 GPRESSURE: 41533500 -156.577 25.3818 -269.769 344.965 278.722 -214.82 38.474 -207.178 315.019 PRESSAVG: 41533500 24.6183 -20.1274 34.6487 -20.1274 -30.7887 -52.8894 34.6487 -52.8894 -2.31626 GPRESSAVG: 41533500 24.2512 -19.3075 33.5841 -18.2952 -32.0024 -52.9871 35.19 -53.2398 -1.76833 TIMING: 41533500 CPU: 27581.6, 0.009688/step Wall: 27581.6, 0.009688/step, 22.7843 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41533500 1966.8104 10429.0833 6889.4304 87.8694 -81385.1235 661.8331 0.0000 0.0000 24232.0951 -37118.0018 307.9446 -61350.0969 -36945.4122 309.7937 116.9156 145.7215 349293.4758 -2.8289 -3.1732 LDB: ============= START OF LOAD BALANCING ============== 27585.7 LDB: ============== END OF LOAD BALANCING =============== 27585.7 LDB: =============== DONE WITH MIGRATION ================ 27585.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27586.1 LDB: Largest compute 2465 load 0.047159 is 14.3% of average load 0.328963 LDB: Average compute 0.012469 is 3.8% of average load 0.328963 LDB: TIME 27586.1 LOAD: AVG 0.328963 MAX 0.359237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27586.1 LOAD: AVG 0.328963 MAX 0.359237 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27586.1 LOAD: AVG 0.328963 MAX 0.347326 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27586.1 LDB: =============== DONE WITH MIGRATION ================ 27586.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41534000 -160.501 -194.604 -371.299 -194.604 -136.795 16.0807 -371.299 16.0807 233.141 GPRESSURE: 41534000 -38.6369 -141.953 -410.225 9.01103 -42.8219 158.304 -324.13 150.61 96.2302 PRESSAVG: 41534000 -3.42063 -40.8886 -9.0616 -40.8886 39.6477 -32.321 -9.0616 -32.321 -11.2783 GPRESSAVG: 41534000 -3.99994 -44.5808 -6.89002 -41.0745 39.6932 -30.7565 -10.6767 -31.3807 -12.4563 TIMING: 41534000 CPU: 27586.4, 0.00962426/step Wall: 27586.4, 0.00962426/step, 22.6331 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41534000 1894.8623 10396.5083 6890.6030 93.3720 -81248.9898 407.1718 0.0000 0.0000 24462.0621 -37104.4103 310.8671 -61566.4724 -36937.0095 310.0586 -21.3847 4.9238 350454.9991 8.3163 7.7457 PRESSURE: 41534500 599.586 -64.3395 109.642 -64.3395 628.845 -85.0212 109.642 -85.0212 569.664 GPRESSURE: 41534500 644.105 -141.288 64.1037 -15.4531 631.577 -209.544 -84.6279 63.1294 612.576 PRESSAVG: 41534500 75.4246 -28.4863 52.9523 -28.4863 -21.8202 -35.0914 52.9523 -35.0914 -8.5417 GPRESSAVG: 41534500 75.6422 -28.809 52.5743 -28.7098 -19.9449 -35.1512 52.9956 -36.7128 -9.01055 TIMING: 41534500 CPU: 27591.3, 0.00966459/step Wall: 27591.3, 0.00966459/step, 22.7266 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41534500 1863.8645 10348.2792 6894.4506 82.9294 -81526.0311 790.8250 0.0000 0.0000 24264.5721 -37281.1102 308.3573 -61545.6823 -37094.8563 309.6164 599.3649 629.4192 349887.0814 15.0209 15.5623 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 -398.747 -162.874 -53.3984 -162.874 207.202 250.776 -53.3984 250.776 -130.596 GPRESSURE: 41535000 -262.48 -254.153 -107.268 -337.478 85.6625 237.733 -73.7988 176.465 -84.7358 PRESSAVG: 41535000 -11.0453 24.4693 -19.669 24.4693 2.09206 -28.2364 -19.669 -28.2364 -19.9713 GPRESSAVG: 41535000 -11.5489 23.0642 -19.3915 23.8113 -0.0942327 -26.4559 -18.9596 -29.4323 -17.8431 TIMING: 41535000 CPU: 27596.1, 0.00968145/step Wall: 27596.1, 0.00968145/step, 22.7649 hours remaining, 3926.648438 MB of memory 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 1854.6844 10392.4640 6843.1009 94.4810 -81388.7604 557.3176 0.0000 0.0000 24342.1036 -37304.6090 309.3426 -61646.7126 -37130.1956 308.7546 -107.3804 -87.1844 349977.2721 -9.6415 -9.8287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41535000 LDB: ============= START OF LOAD BALANCING ============== 27601.2 LDB: ============== END OF LOAD BALANCING =============== 27601.2 LDB: =============== DONE WITH MIGRATION ================ 27601.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27601.6 LDB: Largest compute 2465 load 0.044686 is 13.4% of average load 0.332738 LDB: Average compute 0.012482 is 3.8% of average load 0.332738 LDB: TIME 27601.6 LOAD: AVG 0.332738 MAX 0.356532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27601.6 LOAD: AVG 0.332738 MAX 0.356532 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27601.6 LOAD: AVG 0.332738 MAX 0.352471 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27601.6 LDB: =============== DONE WITH MIGRATION ================ 27601.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41535500 -223.222 443.803 467.79 443.803 238.866 56.8115 467.79 56.8115 -346.696 GPRESSURE: 41535500 -202.667 399.042 324.613 366.017 244.061 6.64898 336.297 97.5718 -341.837 PRESSAVG: 41535500 -40.771 7.15755 10.8267 7.15755 13.9968 9.62737 10.8267 9.62737 -1.86004 GPRESSAVG: 41535500 -42.666 6.4127 11.0329 5.59491 13.4004 8.68878 10.0421 9.28519 -3.07525 TIMING: 41535500 CPU: 27600.9, 0.00970639/step Wall: 27600.9, 0.00970639/step, 22.8222 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41535500 1870.7305 10542.5766 6852.8906 97.6777 -81646.3780 528.4520 0.0000 0.0000 24486.9934 -37267.0572 311.1839 -61754.0506 -37094.5471 309.9505 -110.3508 -100.1481 349059.7822 -9.5447 -10.7803 PRESSURE: 41536000 131.85 164.643 -344.143 164.643 -339.389 153.203 -344.143 153.203 279.853 GPRESSURE: 41536000 223.76 401.046 -329.459 -33.0427 -266.501 225.367 -174.195 -40.5056 182.246 PRESSAVG: 41536000 -19.8604 64.0788 69.4546 64.0788 -22.3489 -13.2405 69.4546 -13.2405 25.1258 GPRESSAVG: 41536000 -21.8039 62.719 69.165 63.7143 -21.5307 -13.0737 70.079 -11.9116 25.0367 TIMING: 41536000 CPU: 27605.8, 0.00971162/step Wall: 27605.8, 0.00971162/step, 22.8331 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41536000 1894.0952 10440.2712 6821.2376 88.0057 -81240.6797 576.0393 0.0000 0.0000 24314.9309 -37106.0996 308.9973 -61421.0306 -36917.4759 310.3590 24.1050 46.5015 349669.9338 -5.6945 -6.0993 PRESSURE: 41536500 11.1179 35.0287 44.5442 35.0287 -332.645 5.60382 44.5442 5.60382 -74.7489 GPRESSURE: 41536500 2.05601 128.993 117.352 -8.79296 -346.505 4.82538 216.596 -73.0963 41.3477 PRESSAVG: 41536500 37.489 -6.74489 8.67343 -6.74489 29.1002 14.2804 8.67343 14.2804 -6.49494 GPRESSAVG: 41536500 36.5156 -8.25055 7.60206 -6.80966 30.441 13.6583 8.16574 13.9524 -5.88411 TIMING: 41536500 CPU: 27610.7, 0.00969794/step Wall: 27610.7, 0.00969793/step, 22.7996 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41536500 1894.6512 10555.1622 6865.5737 72.3407 -81396.4049 459.6809 0.0000 0.0000 24253.0421 -37295.9541 308.2108 -61548.9962 -37119.0702 310.5257 -132.0920 -101.0337 350506.7121 20.0314 20.3575 LDB: ============= START OF LOAD BALANCING ============== 27616.7 LDB: ============== END OF LOAD BALANCING =============== 27616.7 LDB: =============== DONE WITH MIGRATION ================ 27616.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27617.1 LDB: Largest compute 2465 load 0.046247 is 14.0% of average load 0.330559 LDB: Average compute 0.012440 is 3.8% of average load 0.330559 LDB: TIME 27617.1 LOAD: AVG 0.330559 MAX 0.359319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27617.1 LOAD: AVG 0.330559 MAX 0.359319 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27617.1 LOAD: AVG 0.330559 MAX 0.350163 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27617.1 LDB: =============== DONE WITH MIGRATION ================ 27617.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41537000 -317.245 -72.0519 200.274 -72.0519 -60.526 60.7128 200.274 60.7128 -579.238 GPRESSURE: 41537000 -390.842 -131.9 133.395 -198.668 34.5479 -1.27763 97.9669 119.085 -498.83 PRESSAVG: 41537000 8.51637 -26.5941 45.1658 -26.5941 5.95316 -19.6824 45.1658 -19.6824 0.203588 GPRESSAVG: 41537000 8.94735 -26.5146 46.8883 -24.3306 4.35 -19.077 43.4147 -19.1008 -0.535099 TIMING: 41537000 CPU: 27615.5, 0.00973538/step Wall: 27615.5, 0.00973538/step, 22.8863 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41537000 1859.8665 10392.1556 6926.0942 106.5071 -81308.8468 631.6830 0.0000 0.0000 24151.5687 -37240.9716 306.9213 -61392.5404 -37061.4415 310.2839 -319.0029 -285.0413 350256.8144 4.8910 4.2541 PRESSURE: 41537500 186.61 61.8632 88.0866 61.8632 -357.418 -242.605 88.0866 -242.605 -107.128 GPRESSURE: 41537500 162.907 108.389 27.9417 344.455 -227.88 -202.549 76.7092 -381.638 -116.975 PRESSAVG: 41537500 21.9127 -5.94285 21.8541 -5.94285 10.0422 23.7537 21.8541 23.7537 -8.82131 GPRESSAVG: 41537500 21.3371 -8.18906 19.1676 -4.58181 9.77484 25.6926 23.4337 22.3343 -10.1825 TIMING: 41537500 CPU: 27620.4, 0.00972741/step Wall: 27620.4, 0.00972741/step, 22.8662 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41537500 1905.4568 10434.4691 6867.1201 78.0138 -81267.9053 539.7746 0.0000 0.0000 24531.6932 -36911.3778 311.7519 -61443.0709 -36735.4122 310.2494 -92.6456 -60.6491 348909.8276 7.7112 6.9765 PRESSURE: 41538000 79.3232 263.302 169.682 263.302 -277.198 -36.3776 169.682 -36.3776 -132.944 GPRESSURE: 41538000 51.2009 111.659 179.855 243.837 -227.695 -59.8364 292.741 -84.4597 -104.226 PRESSAVG: 41538000 17.7286 22.6052 90.9792 22.6052 2.08372 -18.6685 90.9792 -18.6685 11.7719 GPRESSAVG: 41538000 16.9713 24.3323 91.1025 22.9401 1.82407 -20.3527 92.6282 -17.6446 12.0786 TIMING: 41538000 CPU: 27625.2, 0.00966908/step Wall: 27625.2, 0.00966908/step, 22.7277 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41538000 1905.3593 10355.8230 6889.6813 85.9446 -81531.0712 744.5411 0.0000 0.0000 24626.7297 -36922.9922 312.9597 -61549.7219 -36739.0716 311.4791 -110.2729 -93.5735 350234.8838 10.5281 10.2913 PRESSURE: 41538500 -167.736 -96.5945 -69.091 -96.5945 -126.024 -382.515 -69.091 -382.515 -408.59 GPRESSURE: 41538500 -219.381 118.32 -22.3904 -165.476 -25.554 -280.844 -104.985 -373.205 -428.3 PRESSAVG: 41538500 84.3055 18.7965 34.4434 18.7965 -16.5884 4.84521 34.4434 4.84521 -7.91518 GPRESSAVG: 41538500 84.058 19.8322 35.0054 20.1823 -17.7379 7.25107 34.9729 3.45139 -8.7636 TIMING: 41538500 CPU: 27630, 0.00965743/step Wall: 27630, 0.00965743/step, 22.699 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41538500 1909.8513 10410.0448 6933.1873 96.1124 -81432.3553 483.9988 0.0000 0.0000 24335.3338 -37263.8270 309.2566 -61599.1608 -37090.6291 310.6445 -234.1166 -224.4120 350000.5762 19.9340 19.1855 LDB: ============= START OF LOAD BALANCING ============== 27632.2 LDB: ============== END OF LOAD BALANCING =============== 27632.2 LDB: =============== DONE WITH MIGRATION ================ 27632.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27632.6 LDB: Largest compute 2464 load 0.042667 is 12.9% of average load 0.330259 LDB: Average compute 0.012519 is 3.8% of average load 0.330259 LDB: TIME 27632.6 LOAD: AVG 0.330259 MAX 0.366088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27632.6 LOAD: AVG 0.330259 MAX 0.366088 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27632.6 LOAD: AVG 0.330259 MAX 0.349255 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27632.6 LDB: =============== DONE WITH MIGRATION ================ 27632.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41539000 -192.945 145.451 -108.332 145.451 688.579 141.682 -108.332 141.682 266.452 GPRESSURE: 41539000 11.5888 111.179 46.7974 262.904 677.147 190.705 20.1537 58.1921 218.888 PRESSAVG: 41539000 32.1925 6.22708 28.6953 6.22708 -36.6288 -9.16962 28.6953 -9.16962 -8.47521 GPRESSAVG: 41539000 32.544 3.32652 29.7539 6.35779 -36.9083 -7.74232 29.8257 -8.35704 -7.50335 TIMING: 41539000 CPU: 27634.9, 0.00968657/step Wall: 27634.9, 0.00968657/step, 22.7661 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41539000 1926.4633 10311.1318 6883.8808 81.2133 -81420.9414 521.5358 0.0000 0.0000 24477.8670 -37218.8494 311.0679 -61696.7164 -37039.7220 309.3221 254.0286 302.5413 349008.5677 -4.3038 -3.9559 PRESSURE: 41539500 -219.971 70.6293 -14.6749 70.6293 -114.358 -183.043 -14.6749 -183.043 -517.446 GPRESSURE: 41539500 -277.011 107.967 -95.6264 242.972 41.7829 -127.808 -90.267 -139.455 -529.188 PRESSAVG: 41539500 2.338 25.5933 -16.8752 25.5933 36.5706 -72.7294 -16.8752 -72.7294 -10.1892 GPRESSAVG: 41539500 0.103986 28.5281 -18.5265 24.7936 39.8464 -72.9393 -15.7225 -72.4437 -11.5768 TIMING: 41539500 CPU: 27639.7, 0.00961645/step Wall: 27639.7, 0.00961645/step, 22.6 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41539500 1908.0755 10375.7239 6862.7414 92.7155 -81631.4496 473.7998 0.0000 0.0000 24305.2489 -37613.1446 308.8743 -61918.3936 -37425.8139 309.2126 -283.9249 -254.8053 348948.9903 9.5731 9.4578 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 -55.4848 -155.82 -53.5662 -155.82 9.11825 -215.834 -53.5662 -215.834 223.507 GPRESSURE: 41540000 -134.016 -134.799 -21.3788 -98.3639 -86.0492 -127.505 -231.738 -253.404 428.271 PRESSAVG: 41540000 -68.0821 25.3874 5.79503 25.3874 12.3457 -15.3077 5.79503 -15.3077 -18.7874 GPRESSAVG: 41540000 -69.063 25.2788 5.96508 25.979 10.9966 -15.5529 4.84807 -16.1424 -16.8235 TIMING: 41540000 CPU: 27644.6, 0.00971392/step Wall: 27644.6, 0.00971392/step, 22.8277 hours remaining, 3926.648438 MB of memory 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 1922.7656 10400.5829 6872.2456 99.4169 -81809.7221 632.0732 0.0000 0.0000 24365.3253 -37517.3126 309.6377 -61882.6380 -37337.3022 309.1825 59.0468 69.4019 348446.4568 -24.8413 -24.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41540000 LDB: ============= START OF LOAD BALANCING ============== 27647.7 LDB: ============== END OF LOAD BALANCING =============== 27647.7 LDB: =============== DONE WITH MIGRATION ================ 27647.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27648.1 LDB: Largest compute 77 load 0.044671 is 13.5% of average load 0.331207 LDB: Average compute 0.012493 is 3.8% of average load 0.331207 LDB: TIME 27648.1 LOAD: AVG 0.331207 MAX 0.361764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27648.1 LOAD: AVG 0.331207 MAX 0.361764 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27648.1 LOAD: AVG 0.331207 MAX 0.350091 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27648.1 LDB: =============== DONE WITH MIGRATION ================ 27648.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41540500 411.913 406.274 -34.1788 406.274 22.1984 -102.5 -34.1788 -102.5 87.251 GPRESSURE: 41540500 446.161 114.967 105.62 280.56 77.0858 -46.0109 50.7698 -246.593 64.8418 PRESSAVG: 41540500 91.9909 -56.1857 13.7387 -56.1857 -38.2912 15.6945 13.7387 15.6945 22.696 GPRESSAVG: 41540500 92.4469 -55.1346 13.9448 -55.9556 -37.8756 14.8546 13.5428 15.2898 21.2371 TIMING: 41540500 CPU: 27649.4, 0.00970823/step Wall: 27649.4, 0.00970823/step, 22.813 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41540500 1908.2054 10507.6017 6820.6671 92.1855 -81757.6364 708.1081 0.0000 0.0000 24503.3847 -37217.4839 311.3922 -61720.8686 -37042.3523 309.2397 173.7876 196.0296 349011.1093 25.4652 25.2695 PRESSURE: 41541000 23.2193 143.191 137.01 143.191 -368.52 18.537 137.01 18.537 -18.9774 GPRESSURE: 41541000 -18.7463 84.8541 136.903 193.309 -278.362 -26.4766 -182.216 -32.512 16.5993 PRESSAVG: 41541000 76.6237 -26.4881 -7.94152 -26.4881 3.37202 18.0618 -7.94152 18.0618 12.9617 GPRESSAVG: 41541000 76.4359 -25.3796 -8.92879 -26.0428 4.43569 19.7682 -6.60287 18.7163 11.4199 TIMING: 41541000 CPU: 27654.2, 0.00964664/step Wall: 27654.2, 0.00964664/step, 22.6669 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41541000 1898.9098 10410.1268 6910.5427 104.5558 -81513.4478 731.4589 0.0000 0.0000 24308.0349 -37149.8189 308.9097 -61457.8538 -36958.4216 310.0720 -121.4260 -93.5030 350217.1230 30.9858 30.7638 PRESSURE: 41541500 -534.134 -229.49 -274.075 -229.49 197.592 46.6165 -274.075 46.6165 -446.172 GPRESSURE: 41541500 -414.577 -181.517 -236.378 -228.32 182.196 128.095 -312.093 -174.857 -514.737 PRESSAVG: 41541500 -30.7669 15.0117 15.438 15.0117 -59.8351 -42.4609 15.438 -42.4609 -10.1924 GPRESSAVG: 41541500 -28.8108 16.1707 14.8713 13.7732 -59.4019 -43.1016 13.982 -41.4038 -11.051 TIMING: 41541500 CPU: 27659, 0.00957772/step Wall: 27659, 0.00957772/step, 22.5037 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41541500 1876.3736 10579.1622 6918.8014 89.9281 -81592.9332 660.1537 0.0000 0.0000 24361.0699 -37107.4444 309.5836 -61468.5143 -36928.0422 309.7585 -260.9049 -249.0394 351980.1709 -33.5981 -33.0879 LDB: ============= START OF LOAD BALANCING ============== 27663.1 LDB: ============== END OF LOAD BALANCING =============== 27663.1 LDB: =============== DONE WITH MIGRATION ================ 27663.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27663.5 LDB: Largest compute 2463 load 0.044120 is 13.4% of average load 0.328354 LDB: Average compute 0.012428 is 3.8% of average load 0.328354 LDB: TIME 27663.5 LOAD: AVG 0.328354 MAX 0.350813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27663.5 LOAD: AVG 0.328354 MAX 0.350813 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27663.5 LOAD: AVG 0.328354 MAX 0.347839 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27663.5 LDB: =============== DONE WITH MIGRATION ================ 27663.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41542000 -11.7832 31.1123 156.157 31.1123 107.052 -393.259 156.157 -393.259 741.015 GPRESSURE: 41542000 58.0357 -176.843 121.342 -49.2913 266.901 -323.464 223.691 -525.788 566.234 PRESSAVG: 41542000 -8.93181 10.6417 -2.64555 10.6417 2.88979 -20.3734 -2.64555 -20.3734 -22.5062 GPRESSAVG: 41542000 -10.2235 10.4568 -3.13632 9.9718 4.94585 -21.735 -0.283018 -20.0232 -22.3047 TIMING: 41542000 CPU: 27663.8, 0.00964372/step Wall: 27663.8, 0.00964372/step, 22.6574 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41542000 1868.7592 10338.8387 6932.6779 98.8477 -81614.9546 699.9729 0.0000 0.0000 24662.3070 -37013.5512 313.4118 -61675.8582 -36831.7210 311.2853 278.7615 297.0566 350746.5065 -9.5161 -9.1941 PRESSURE: 41542500 -399.809 145.362 264.783 145.362 -450.14 268.118 264.783 268.118 -492.892 GPRESSURE: 41542500 -341.867 67.9046 260.813 229.44 -453.561 204.863 168.659 85.5176 -536.062 PRESSAVG: 41542500 -10.7104 8.24384 40.7506 8.24384 -32.4107 19.8893 40.7506 19.8893 -10.0459 GPRESSAVG: 41542500 -10.7857 6.24242 42.4906 8.96437 -33.0058 19.062 39.6256 20.1414 -9.98747 TIMING: 41542500 CPU: 27668.7, 0.00968116/step Wall: 27668.7, 0.00968116/step, 22.744 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41542500 1902.1336 10445.1619 6948.1598 93.0513 -81241.6778 584.9685 0.0000 0.0000 24413.6411 -36854.5615 310.2517 -61268.2026 -36668.4364 311.1302 -447.6139 -443.8301 351823.5882 -17.7223 -17.9263 PRESSURE: 41543000 -484.919 -36.8652 -590.743 -36.8652 -489.951 -13.4094 -590.743 -13.4094 -651.721 GPRESSURE: 41543000 -459.305 8.06348 -575.871 -26.2271 -448.509 -77.7441 -491.39 -56.9249 -625.856 PRESSAVG: 41543000 21.0261 25.0597 19.4294 25.0597 3.75074 -40.6717 19.4294 -40.6717 0.00592419 GPRESSAVG: 41543000 21.2427 25.3624 19.3613 25.2366 1.97756 -42.2927 20.6081 -39.1044 0.10984 TIMING: 41543000 CPU: 27673.5, 0.00968126/step Wall: 27673.5, 0.00968126/step, 22.7429 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41543000 1937.0295 10454.2697 6889.1889 84.1883 -81590.6492 571.0892 0.0000 0.0000 24541.9467 -37112.9369 311.8823 -61654.8836 -36929.4624 310.7146 -542.1970 -511.2232 349572.5023 8.2609 7.7767 LDB: ============= START OF LOAD BALANCING ============== 27678.6 LDB: ============== END OF LOAD BALANCING =============== 27678.6 LDB: =============== DONE WITH MIGRATION ================ 27678.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27679 LDB: Largest compute 78 load 0.045562 is 13.8% of average load 0.330499 LDB: Average compute 0.012497 is 3.8% of average load 0.330499 LDB: TIME 27679 LOAD: AVG 0.330499 MAX 0.351727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27679 LOAD: AVG 0.330499 MAX 0.351727 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27679 LOAD: AVG 0.330499 MAX 0.349771 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27679 LDB: =============== DONE WITH MIGRATION ================ 27679 Info: useSync: 1 useProxySync: 0 PRESSURE: 41543500 132.349 -108.769 210.27 -108.769 -308.339 65.6829 210.27 65.6829 120.854 GPRESSURE: 41543500 172.401 -210.676 258.905 -38.6212 -354.939 140.665 249.309 -59.8814 149.837 PRESSAVG: 41543500 -32.1706 -14.1767 -0.700037 -14.1767 -1.81648 -4.08405 -0.700037 -4.08405 0.856458 GPRESSAVG: 41543500 -32.0104 -12.721 -0.851241 -13.6436 -1.29404 -4.36091 0.515053 -4.33958 1.046 TIMING: 41543500 CPU: 27678.4, 0.0096845/step Wall: 27678.4, 0.0096845/step, 22.7492 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41543500 1863.3523 10532.2406 6869.3190 86.2827 -81471.7808 652.7448 0.0000 0.0000 24307.5492 -37160.2922 308.9035 -61467.8414 -36984.8487 309.8935 -18.3787 -10.9004 349920.4844 -11.0436 -10.7528 PRESSURE: 41544000 -48.5244 -110.696 537.675 -110.696 68.9295 -330.379 537.675 -330.379 -295.954 GPRESSURE: 41544000 -123.23 -193.302 534.096 -60.8937 104.519 -339.985 486.079 -278.006 -176.331 PRESSAVG: 41544000 20.5072 1.00159 45.7172 1.00159 -10.1863 -10.7166 45.7172 -10.7166 -1.99084 GPRESSAVG: 41544000 20.7911 2.41583 47.0993 0.622212 -9.37079 -10.4908 45.6562 -13.0397 -2.74632 TIMING: 41544000 CPU: 27683.2, 0.00965073/step Wall: 27683.2, 0.00965073/step, 22.6685 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41544000 1880.8220 10476.5454 6840.4336 100.0950 -81460.6307 635.9950 0.0000 0.0000 24626.5879 -36900.1517 312.9579 -61526.7396 -36715.9049 311.5505 -91.8495 -65.0142 349553.4033 2.7767 2.8913 PRESSURE: 41544500 245.75 227.571 -127.955 227.571 53.2956 -146.831 -127.955 -146.831 -613.34 GPRESSURE: 41544500 234.146 193.44 -132.694 249.935 49.8419 -5.94363 -88.2708 -165.574 -510.233 PRESSAVG: 41544500 57.1332 -35.2752 -6.04901 -35.2752 -69.5392 -30.5055 -6.04901 -30.5055 -3.60217 GPRESSAVG: 41544500 56.6822 -35.5888 -8.92299 -37.0157 -69.7521 -32.1565 -4.49751 -28.2781 -2.35303 TIMING: 41544500 CPU: 27688, 0.00961902/step Wall: 27688, 0.00961902/step, 22.5927 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41544500 1879.1265 10379.1199 6916.5262 97.1759 -81393.0920 506.1883 0.0000 0.0000 24613.7171 -37001.2380 312.7943 -61614.9551 -36815.1304 311.8510 -104.7646 -75.4150 349185.6795 -5.3360 -5.1410 LDB: ============= START OF LOAD BALANCING ============== 27694 LDB: ============== END OF LOAD BALANCING =============== 27694 LDB: =============== DONE WITH MIGRATION ================ 27694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27694.4 LDB: Largest compute 78 load 0.046400 is 14.1% of average load 0.329478 LDB: Average compute 0.012449 is 3.8% of average load 0.329478 LDB: TIME 27694.4 LOAD: AVG 0.329478 MAX 0.352362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27694.4 LOAD: AVG 0.329478 MAX 0.352362 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27694.4 LOAD: AVG 0.329478 MAX 0.348521 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27694.4 LDB: =============== DONE WITH MIGRATION ================ 27694.4 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 215.356 131.066 -207.66 131.066 -52.6773 -338.939 -207.66 -338.939 -296.502 GPRESSURE: 41545000 263.362 173.401 -239.988 82.3326 22.2207 -240.014 -111.077 -29.5774 -357.226 PRESSAVG: 41545000 26.5865 -10.648 33.6738 -10.648 -50.5158 -0.0762434 33.6738 -0.0762433 13.3368 GPRESSAVG: 41545000 28.7203 -12.4486 35.0439 -13.3442 -48.7247 3.17434 31.8395 -1.73872 11.1704 TIMING: 41545000 CPU: 27692.8, 0.0096729/step Wall: 27692.8, 0.0096729/step, 22.7179 hours remaining, 3926.648438 MB of memory 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 1963.6136 10415.8031 6864.7978 91.3557 -81560.4900 611.2641 0.0000 0.0000 24550.3170 -37063.3387 311.9886 -61613.6556 -36894.6480 310.6336 -44.6076 -23.8812 349589.6503 -3.5308 -2.9447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41545000 PRESSURE: 41545500 -376.964 -380.461 -224.452 -380.461 -275.532 151.67 -224.452 151.67 142.06 GPRESSURE: 41545500 -284.894 -421.94 -284.361 -308.065 -488.695 -15.0716 -47.568 85.2785 347.165 PRESSAVG: 41545500 23.3618 9.24708 0.11148 9.24708 3.53586 17.1525 0.11148 17.1525 -9.00919 GPRESSAVG: 41545500 24.5366 9.93814 -1.26739 10.5031 4.72338 16.446 2.39984 19.0366 -8.20095 TIMING: 41545500 CPU: 27697.7, 0.00966583/step Wall: 27697.7, 0.00966583/step, 22.6999 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41545500 1905.3673 10520.3040 6933.2402 76.6906 -81204.0504 387.2103 0.0000 0.0000 24500.8961 -36880.3420 311.3606 -61381.2380 -36706.5302 311.2230 -170.1452 -142.1413 349748.6805 5.9628 7.0197 PRESSURE: 41546000 -205.835 216.418 -193.355 216.418 -420.04 -103.516 -193.355 -103.516 -449.727 GPRESSURE: 41546000 -342.35 199.262 -307.188 172.112 -309.781 47.4418 -209.031 26.3463 -357.973 PRESSAVG: 41546000 10.8139 3.94397 7.7208 3.94397 39.6276 -20.5344 7.7208 -20.5344 -25.3713 GPRESSAVG: 41546000 10.5781 3.63167 10.377 0.956307 37.8328 -20.323 6.18958 -22.3661 -26.3659 TIMING: 41546000 CPU: 27702.5, 0.00961192/step Wall: 27702.5, 0.00961192/step, 22.572 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41546000 1949.9588 10305.7758 6873.2767 79.3497 -81126.0454 504.6892 0.0000 0.0000 24487.9928 -36925.0023 311.1966 -61412.9952 -36740.9045 311.2330 -358.5342 -336.7016 350812.6059 8.3568 7.3483 PRESSURE: 41546500 -117.214 40.9065 -241.838 40.9065 663.735 6.40996 -241.838 6.40996 142.128 GPRESSURE: 41546500 -32.6699 105.705 -237.723 -137.315 532.074 -44.2066 -200.277 -87.2414 215.091 PRESSAVG: 41546500 52.2029 -28.5299 7.3843 -28.5299 -45.7184 -29.5558 7.3843 -29.5558 -6.14663 GPRESSAVG: 41546500 50.3613 -27.7567 8.67385 -27.3571 -45.2858 -30.4471 5.95525 -29.9813 -7.08362 TIMING: 41546500 CPU: 27707.3, 0.0096341/step Wall: 27707.3, 0.0096341/step, 22.6227 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41546500 1888.9613 10462.6349 6883.4103 95.4883 -81512.7395 742.7967 0.0000 0.0000 24473.1698 -36966.2782 311.0082 -61439.4481 -36791.6010 310.8848 229.5497 238.1651 351221.0454 0.1126 -0.6694 LDB: ============= START OF LOAD BALANCING ============== 27709.5 LDB: ============== END OF LOAD BALANCING =============== 27709.5 LDB: =============== DONE WITH MIGRATION ================ 27709.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27709.9 LDB: Largest compute 78 load 0.048293 is 14.7% of average load 0.328281 LDB: Average compute 0.012400 is 3.8% of average load 0.328281 LDB: TIME 27709.9 LOAD: AVG 0.328281 MAX 0.354229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27709.9 LOAD: AVG 0.328281 MAX 0.354229 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27709.9 LOAD: AVG 0.328281 MAX 0.347148 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27709.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27709.9 PRESSURE: 41547000 343.128 -54.0262 -203.023 -54.0262 195.378 82.4938 -203.023 82.4938 712.804 GPRESSURE: 41547000 431.979 66.8803 -212.134 4.12443 72.0005 65.5968 -119.94 170.983 749.372 PRESSAVG: 41547000 -52.5967 -17.822 48.6804 -17.822 15.0983 -39.9192 48.6804 -39.9192 -7.17601 GPRESSAVG: 41547000 -51.2164 -20.052 46.8563 -18.8756 14.9957 -40.4359 47.1167 -41.1333 -7.48514 TIMING: 41547000 CPU: 27712.1, 0.00962551/step Wall: 27712.1, 0.00962551/step, 22.6012 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41547000 1890.4588 10594.1938 6883.6142 98.1694 -81236.6606 820.0843 0.0000 0.0000 24233.1673 -36716.9729 307.9582 -60950.1402 -36536.7477 310.7474 417.1034 417.7839 350992.8599 -14.8914 -14.5686 PRESSURE: 41547500 -527.825 124.612 -254.344 124.612 316.229 206.945 -254.344 206.945 293.028 GPRESSURE: 41547500 -388.756 232.015 -265.378 10.033 319.212 132.687 -302.772 82.7186 198.707 PRESSAVG: 41547500 -19.8769 -17.1149 -15.4293 -17.1149 41.3141 -15.471 -15.4293 -15.471 -8.60822 GPRESSAVG: 41547500 -21.4398 -16.2594 -16.7527 -17.3664 40.721 -16.9796 -13.6164 -15.7721 -6.98015 TIMING: 41547500 CPU: 27716.9, 0.00962743/step Wall: 27716.9, 0.00962743/step, 22.6044 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41547500 1888.1049 10438.6614 6929.0361 93.9279 -81404.0283 836.6887 0.0000 0.0000 24306.3773 -36911.2319 308.8886 -61217.6092 -36743.7944 311.3869 27.1441 43.0546 351314.9122 4.2763 4.1004 PRESSURE: 41548000 -301.134 -65.6603 -223.564 -65.6603 105.805 412.638 -223.564 412.638 -73.0527 GPRESSURE: 41548000 -288.487 11.4413 -100.459 -257.672 81.1522 321.505 52.0979 277.933 -109.101 PRESSAVG: 41548000 25.1081 -15.809 55.4963 -15.809 -32.1729 80.1282 55.4963 80.1282 -18.6006 GPRESSAVG: 41548000 25.4791 -16.0642 54.3658 -15.8229 -31.0469 82.9915 55.2213 78.9269 -20.4241 TIMING: 41548000 CPU: 27721.7, 0.00964447/step Wall: 27721.7, 0.00964447/step, 22.6431 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41548000 1875.8931 10526.8484 6927.3839 84.4869 -81112.8856 545.1627 0.0000 0.0000 24454.7726 -36698.3380 310.7744 -61153.1107 -36520.7940 310.6327 -89.4607 -105.4787 351059.2211 -8.5551 -8.6639 LDB: ============= START OF LOAD BALANCING ============== 27724.9 LDB: ============== END OF LOAD BALANCING =============== 27724.9 LDB: =============== DONE WITH MIGRATION ================ 27724.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27725.3 LDB: Largest compute 78 load 0.046934 is 14.3% of average load 0.329011 LDB: Average compute 0.012453 is 3.8% of average load 0.329011 LDB: TIME 27725.3 LOAD: AVG 0.329011 MAX 0.354097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27725.3 LOAD: AVG 0.329011 MAX 0.354097 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27725.3 LOAD: AVG 0.329011 MAX 0.348397 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27725.3 LDB: =============== DONE WITH MIGRATION ================ 27725.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41548500 -37.0451 19.2208 -121.263 19.2208 45.2518 -31.1942 -121.263 -31.1942 -111.216 GPRESSURE: 41548500 -61.3891 -105.898 55.5164 -2.09073 154.246 -78.0652 -68.2331 -57.2907 -150.865 PRESSAVG: 41548500 -8.52014 -52.2443 4.25445 -52.2443 52.8692 42.3231 4.25445 42.3231 -21.9423 GPRESSAVG: 41548500 -8.27824 -52.9285 3.26932 -53.1371 51.0724 42.305 4.58981 42.5255 -20.0123 TIMING: 41548500 CPU: 27726.6, 0.00964839/step Wall: 27726.6, 0.00964839/step, 22.6509 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41548500 1896.4481 10474.1176 6928.4991 75.7167 -81329.3653 590.7757 0.0000 0.0000 24499.8639 -36863.9441 311.3475 -61363.8081 -36691.5445 311.2153 -34.3365 -19.3360 350399.8166 7.4689 7.5940 PRESSURE: 41549000 522.432 -50.0651 215.388 -50.0651 817.658 611.507 215.388 611.507 -144.239 GPRESSURE: 41549000 533.904 -431.966 199.327 10.2537 666.318 587.26 179.085 672.406 24.042 PRESSAVG: 41549000 -19.967 4.31416 34.0663 4.31416 -5.66385 76.0247 34.0663 76.0247 -6.69899 GPRESSAVG: 41549000 -19.8778 3.50398 33.6171 5.32084 -6.28141 74.3668 33.0492 77.4427 -6.50874 TIMING: 41549000 CPU: 27731.4, 0.00964419/step Wall: 27731.4, 0.00964419/step, 22.6397 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41549000 1903.7847 10550.4750 6926.4730 84.2787 -81652.2792 749.0702 0.0000 0.0000 24438.7604 -36999.4372 310.5709 -61438.1976 -36820.3725 311.7239 398.6169 408.0878 349895.6392 -10.7766 -10.8893 PRESSURE: 41549500 433.65 263.86 -176.768 263.86 85.0582 48.6299 -176.768 48.6299 239.395 GPRESSURE: 41549500 382.5 224.214 -235.506 284.95 108.999 -49.9883 -68.6937 97.0176 326.165 PRESSAVG: 41549500 67.8651 -31.5277 62.0953 -31.5277 14.4232 11.5275 62.0953 11.5275 22.5495 GPRESSAVG: 41549500 68.3122 -30.9877 62.3459 -32.1784 15.0179 11.6568 61.7489 9.31236 22.3957 TIMING: 41549500 CPU: 27736.2, 0.00965974/step Wall: 27736.2, 0.00965974/step, 22.6749 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41549500 1847.0568 10422.8145 6909.0801 77.0804 -81727.9962 963.3509 0.0000 0.0000 24451.6405 -37056.9731 310.7346 -61508.6135 -36878.0370 311.0158 252.7009 272.5545 349625.1455 34.9459 35.2419 LDB: ============= START OF LOAD BALANCING ============== 27740.3 LDB: ============== END OF LOAD BALANCING =============== 27740.3 LDB: =============== DONE WITH MIGRATION ================ 27740.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27740.7 LDB: Largest compute 2463 load 0.048899 is 14.8% of average load 0.329365 LDB: Average compute 0.012436 is 3.8% of average load 0.329365 LDB: TIME 27740.7 LOAD: AVG 0.329365 MAX 0.370455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27740.7 LOAD: AVG 0.329365 MAX 0.370455 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27740.7 LOAD: AVG 0.329365 MAX 0.348831 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27740.7 LDB: =============== DONE WITH MIGRATION ================ 27740.7 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 390.875 477.336 -137.22 477.336 -48.5498 -34.2597 -137.22 -34.2597 156.64 GPRESSURE: 41550000 342.152 397.836 75.9668 217.885 21.976 -8.6004 -196.428 -113.688 124.318 PRESSAVG: 41550000 51.6975 15.9086 49.7904 15.9086 -9.27679 116.047 49.7904 116.047 6.39359 GPRESSAVG: 41550000 51.995 15.6127 51.1472 16.5902 -9.02276 115.665 47.8497 114.48 6.43584 TIMING: 41550000 CPU: 27741, 0.00966105/step Wall: 27741, 0.00966105/step, 22.6766 hours remaining, 3926.648438 MB of memory 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 1866.7018 10427.5485 6905.3244 102.3757 -81540.8757 706.3248 0.0000 0.0000 24339.9045 -37192.6960 309.3147 -61532.6005 -37022.7007 310.6050 166.3216 162.8155 349668.8601 16.2714 16.4693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41550000 PRESSURE: 41550500 -58.9076 -105.268 -220.719 -105.268 -338.536 94.4566 -220.719 94.4566 -10.0521 GPRESSURE: 41550500 -0.99414 -50.6938 -328.876 -52.1079 -333.811 -49.127 -105.669 -17.5232 37.8825 PRESSAVG: 41550500 111.79 35.7296 -18.133 35.7296 -79.6335 38.7018 -18.133 38.7018 -21.9379 GPRESSAVG: 41550500 111.803 36.7343 -16.9907 34.9608 -80.1456 36.8349 -17.9887 40.1817 -20.3258 TIMING: 41550500 CPU: 27745.9, 0.00962464/step Wall: 27745.9, 0.00962464/step, 22.5898 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41550500 1858.4651 10307.9106 6941.4002 92.6951 -81415.3121 482.7943 0.0000 0.0000 24376.8925 -37355.1543 309.7847 -61732.0468 -37180.4213 309.2400 -135.8320 -98.9741 349938.1234 3.4061 3.7773 PRESSURE: 41551000 -205.594 203.327 86.9483 203.327 294.846 -380.072 86.9483 -380.072 -96.4275 GPRESSURE: 41551000 -66.0072 317.631 107.026 139.53 253.77 -242.061 118.719 -238.533 -94.9765 PRESSAVG: 41551000 50.8515 9.45427 -34.7546 9.45427 1.18099 6.48259 -34.7546 6.48259 34.168 GPRESSAVG: 41551000 50.8705 8.00194 -37.2915 11.027 0.300337 6.67617 -32.6307 8.21141 34.9813 TIMING: 41551000 CPU: 27750.7, 0.00973119/step Wall: 27750.7, 0.00973119/step, 22.8386 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41551000 1883.4010 10315.1100 6872.6146 107.5897 -81604.0151 767.6987 0.0000 0.0000 24284.8830 -37372.7181 308.6155 -61657.6010 -37196.2948 309.2784 -2.3920 30.9288 351601.4651 28.7335 28.7174 LDB: ============= START OF LOAD BALANCING ============== 27755.8 LDB: ============== END OF LOAD BALANCING =============== 27755.8 LDB: =============== DONE WITH MIGRATION ================ 27755.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27756.2 LDB: Largest compute 2465 load 0.047109 is 14.3% of average load 0.330051 LDB: Average compute 0.012429 is 3.8% of average load 0.330051 LDB: TIME 27756.2 LOAD: AVG 0.330051 MAX 0.352365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27756.2 LOAD: AVG 0.330051 MAX 0.352365 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27756.2 LOAD: AVG 0.330051 MAX 0.348839 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27756.2 LDB: =============== DONE WITH MIGRATION ================ 27756.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41551500 -335.289 364.471 -38.4567 364.471 -626.149 -84.4831 -38.4567 -84.4831 91.1491 GPRESSURE: 41551500 -393.696 465.736 57.1879 284.616 -564.967 -215.489 -46.0013 162.628 30.3922 PRESSAVG: 41551500 24.1624 7.18155 -63.6902 7.18155 -71.277 25.6989 -63.6902 25.6989 -14.2733 GPRESSAVG: 41551500 24.1457 7.53727 -60.2059 5.31002 -71.9575 24.1488 -65.7944 28.1241 -14.4042 TIMING: 41551500 CPU: 27755.6, 0.00968/step Wall: 27755.6, 0.00968/step, 22.7171 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41551500 1917.6523 10586.5417 6920.2870 103.2552 -81476.4889 568.9539 0.0000 0.0000 24488.9091 -36890.8897 311.2082 -61379.7988 -36722.6004 310.2788 -290.0964 -309.4236 352409.2030 -20.4626 -20.7387 PRESSURE: 41552000 584.017 -128.916 48.9016 -128.916 110.274 -143.112 48.9016 -143.112 -45.0285 GPRESSURE: 41552000 716.007 -119.142 142.894 -47.3767 114.598 -129.854 -79.7425 -130.631 -150.291 PRESSAVG: 41552000 -3.6263 -17.6582 -22.4817 -17.6582 9.70409 92.2016 -22.4817 92.2016 -3.20161 GPRESSAVG: 41552000 -4.94479 -16.6853 -22.988 -19.2597 9.78087 92.8528 -24.1409 90.733 -4.40553 TIMING: 41552000 CPU: 27760.3, 0.0095356/step Wall: 27760.3, 0.0095356/step, 22.3769 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41552000 1880.0398 10470.3301 6833.0716 100.2550 -81757.4823 918.8878 0.0000 0.0000 24463.8903 -37091.0077 310.8903 -61554.8981 -36921.8862 311.2736 216.4207 226.7712 351056.0062 0.9587 0.1435 PRESSURE: 41552500 412.647 170.293 264.336 170.293 213.371 193.964 264.336 193.964 347.464 GPRESSURE: 41552500 385.537 202.037 170.595 131.571 367.224 111.963 423.458 104.695 313.897 PRESSAVG: 41552500 -6.15084 -14.411 -34.3964 -14.411 -33.0841 -73.4229 -34.3964 -73.4229 6.87395 GPRESSAVG: 41552500 -6.13639 -14.0351 -33.7294 -13.6832 -33.0797 -73.3285 -34.7925 -73.6046 6.28698 TIMING: 41552500 CPU: 27765.1, 0.00960146/step Wall: 27765.1, 0.00960146/step, 22.5301 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41552500 1880.5575 10463.3188 6886.3109 93.2145 -81608.5812 823.6930 0.0000 0.0000 24358.1132 -37103.3734 309.5461 -61461.4866 -36931.4625 310.8362 324.4940 355.5529 350640.4414 -10.7870 -10.9764 LDB: ============= START OF LOAD BALANCING ============== 27771.2 LDB: ============== END OF LOAD BALANCING =============== 27771.2 LDB: =============== DONE WITH MIGRATION ================ 27771.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27771.6 LDB: Largest compute 2465 load 0.044075 is 13.4% of average load 0.328980 LDB: Average compute 0.012407 is 3.8% of average load 0.328980 LDB: TIME 27771.6 LOAD: AVG 0.32898 MAX 0.367986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27771.6 LOAD: AVG 0.32898 MAX 0.367986 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27771.6 LOAD: AVG 0.32898 MAX 0.348307 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27771.6 LDB: =============== DONE WITH MIGRATION ================ 27771.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41553000 165.779 133.57 176.078 133.57 12.948 -49.8851 176.078 -49.8851 -5.20638 GPRESSURE: 41553000 107.28 59.596 120.218 154.19 82.6899 -35.4653 307.029 25.6804 58.6577 PRESSAVG: 41553000 -17.3911 -8.02365 10.0658 -8.02365 3.09673 6.56582 10.0658 6.56582 27.5165 GPRESSAVG: 41553000 -18.6395 -9.2584 9.44224 -8.67766 4.50529 5.27741 11.4303 8.99239 28.283 TIMING: 41553000 CPU: 27770, 0.00965517/step Wall: 27770, 0.00965518/step, 22.6548 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41553000 1910.7445 10430.3978 6909.1343 95.1178 -81344.6490 700.8710 0.0000 0.0000 24464.9877 -36833.3960 310.9042 -61298.3837 -36657.1471 310.2216 57.8402 82.8760 350669.6658 4.4074 4.7163 PRESSURE: 41553500 286.211 -212.813 -237.542 -212.813 379.199 296.383 -237.542 296.383 40.3109 GPRESSURE: 41553500 394.348 63.2855 -162.462 -100.581 372.536 414.88 -218.584 352.706 -19.1068 PRESSAVG: 41553500 -13.4828 -2.7339 28.4842 -2.7339 9.00456 -2.34195 28.4842 -2.34195 -9.48858 GPRESSAVG: 41553500 -15.5224 -3.59677 28.5251 -4.49253 8.69776 -1.12823 29.1783 -1.60856 -9.52131 TIMING: 41553500 CPU: 27774.8, 0.00961562/step Wall: 27774.8, 0.00961562/step, 22.5607 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41553500 1974.2624 10426.0900 6898.9914 82.3397 -81516.3426 673.2179 0.0000 0.0000 24465.5283 -36995.9131 310.9111 -61461.4414 -36818.1392 311.6286 235.2401 249.2591 350346.2647 -4.6556 -5.4486 PRESSURE: 41554000 -550.687 -21.7579 308.025 -21.7579 -91.852 111.776 308.025 111.776 -109.449 GPRESSURE: 41554000 -549.869 -2.54708 279.307 -17.4701 0.370181 15.1594 36.6715 208.545 -89.0309 PRESSAVG: 41554000 51.8351 -29.482 11.8677 -29.482 1.94854 -19.3834 11.8677 -19.3834 25.4507 GPRESSAVG: 41554000 48.9 -28.2181 12.2027 -30.518 2.04811 -20.4381 12.0701 -17.2833 24.3091 TIMING: 41554000 CPU: 27779.6, 0.00966264/step Wall: 27779.6, 0.00966264/step, 22.6696 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41554000 1927.1138 10327.5621 6901.9088 84.8674 -81428.2065 708.3525 0.0000 0.0000 24371.6506 -37106.7513 309.7181 -61478.4020 -36921.7109 310.5393 -250.6628 -212.8432 350511.8912 26.4114 25.0857 PRESSURE: 41554500 -516.368 -131.738 -180.246 -131.738 -92.6392 213.979 -180.246 213.979 -232.834 GPRESSURE: 41554500 -498.792 -9.9092 -220.372 22.9257 -104.805 307.764 -137.573 218.019 -178.155 PRESSAVG: 41554500 -38.8018 20.1724 -21.35 20.1724 21.4084 -4.55785 -21.35 -4.55785 5.15947 GPRESSAVG: 41554500 -37.9505 19.8525 -23.2013 19.1467 22.717 -4.53097 -20.3525 -5.24026 5.79998 TIMING: 41554500 CPU: 27784.4, 0.00957873/step Wall: 27784.4, 0.00957874/step, 22.4714 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41554500 1912.2665 10501.2128 6971.5313 90.1158 -81477.9149 662.0701 0.0000 0.0000 24446.2018 -36894.5167 310.6655 -61340.7185 -36719.9629 310.5120 -280.6140 -260.5837 350331.4597 -4.0780 -3.1445 LDB: ============= START OF LOAD BALANCING ============== 27786.6 LDB: ============== END OF LOAD BALANCING =============== 27786.6 LDB: =============== DONE WITH MIGRATION ================ 27786.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27787 LDB: Largest compute 77 load 0.044654 is 13.6% of average load 0.329339 LDB: Average compute 0.012452 is 3.8% of average load 0.329339 LDB: TIME 27787 LOAD: AVG 0.329339 MAX 0.352635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27787 LOAD: AVG 0.329339 MAX 0.352635 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27787 LOAD: AVG 0.329339 MAX 0.348875 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27787 LDB: =============== DONE WITH MIGRATION ================ 27787 Info: useSync: 1 useProxySync: 0 PRESSURE: 41555000 -216.278 21.7366 419.939 21.7366 -70.423 -47.2582 419.939 -47.2582 335.625 GPRESSURE: 41555000 -262.027 25.2009 491.716 137.285 111.829 -62.1094 256.014 103.735 299.297 PRESSAVG: 41555000 39.2334 26.0325 65.3904 26.0325 -7.13782 -50.4276 65.3904 -50.4276 33.6443 GPRESSAVG: 41555000 38.8315 27.8093 65.3843 25.4051 -8.58122 -47.514 65.1812 -50.0297 34.2402 TIMING: 41555000 CPU: 27789.2, 0.00965479/step Wall: 27789.2, 0.00965479/step, 22.6485 hours remaining, 3926.648438 MB of memory 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 1904.2655 10557.2309 6886.4328 91.2421 -81438.3981 642.3959 0.0000 0.0000 24478.0281 -36878.8029 311.0700 -61356.8310 -36709.9339 310.4017 16.3080 49.7000 351859.0607 21.9133 21.4968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41555000 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: 41555500 -344.206 158.726 268.739 158.726 129.923 118.954 268.739 118.954 406.514 GPRESSURE: 41555500 -257.215 160.639 298.753 17.6893 122.818 116.648 206.478 210.278 440.529 PRESSAVG: 41555500 32.4595 -4.25759 27.4552 -4.25759 -38.5083 -6.59567 27.4552 -6.59567 -7.1463 GPRESSAVG: 41555500 32.8905 -6.20452 27.3064 -3.99185 -40.5983 -5.64457 26.6015 -6.85108 -7.14312 TIMING: 41555500 CPU: 27794.1, 0.00968281/step Wall: 27794.1, 0.00968281/step, 22.7129 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41555500 1880.8258 10551.7441 6914.2486 91.8170 -81513.1394 770.8421 0.0000 0.0000 24584.4621 -36719.1996 312.4225 -61303.6618 -36537.0751 311.0722 64.0771 102.0443 350854.7527 -4.3984 -4.9503 PRESSURE: 41556000 138.736 -127.814 71.0077 -127.814 457.639 287.434 71.0077 287.434 80.6624 GPRESSURE: 41556000 110.674 -181.548 25.1166 -249.753 434.424 243.057 35.7321 159.74 180.445 PRESSAVG: 41556000 10.313 -29.6734 9.38879 -29.6734 -30.9101 -22.5132 9.38879 -22.5132 -27.705 GPRESSAVG: 41556000 10.042 -29.759 8.99645 -29.5233 -30.5378 -24.3873 8.80034 -23.2202 -27.0541 TIMING: 41556000 CPU: 27798.9, 0.00959328/step Wall: 27798.9, 0.00959328/step, 22.5016 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41556000 1822.1952 10507.6608 6834.1625 87.2706 -81429.6283 680.5394 0.0000 0.0000 24414.0118 -37083.7880 310.2564 -61497.7998 -36906.1234 310.7915 225.6791 241.8478 351228.1750 -16.1007 -15.8500 LDB: ============= START OF LOAD BALANCING ============== 27802 LDB: ============== END OF LOAD BALANCING =============== 27802 LDB: =============== DONE WITH MIGRATION ================ 27802 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27802.4 LDB: Largest compute 77 load 0.045836 is 14.0% of average load 0.327359 LDB: Average compute 0.012390 is 3.8% of average load 0.327359 LDB: TIME 27802.4 LOAD: AVG 0.327359 MAX 0.353139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27802.4 LOAD: AVG 0.327359 MAX 0.353139 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27802.4 LOAD: AVG 0.327359 MAX 0.3466 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27802.4 LDB: =============== DONE WITH MIGRATION ================ 27802.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41556500 114.525 -41.7774 -538.684 -41.7774 211.793 -479.664 -538.684 -479.664 290.787 GPRESSURE: 41556500 36.3165 136.623 -394.879 -71.927 304.686 -400.879 -537.506 -501.929 271.304 PRESSAVG: 41556500 24.0166 -0.474324 -77.3284 -0.474324 -21.9552 19.1736 -77.3284 19.1736 3.08159 GPRESSAVG: 41556500 25.1893 1.40804 -75.8284 0.104566 -21.4693 19.6697 -76.924 19.5753 2.06298 TIMING: 41556500 CPU: 27803.7, 0.00961094/step Wall: 27803.7, 0.00961094/step, 22.5417 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41556500 1929.6906 10421.2341 6887.3301 87.7806 -81271.8962 619.1205 0.0000 0.0000 24395.9045 -36930.8358 310.0263 -61326.7403 -36750.4450 310.7010 205.7017 204.1020 352033.9082 1.7143 1.9277 PRESSURE: 41557000 -558.881 49.0779 103.368 49.0779 22.8464 230.02 103.368 230.02 -147.797 GPRESSURE: 41557000 -546.839 31.6792 161.572 146.861 -12.1248 235.118 143.747 62.0363 -57.4792 PRESSAVG: 41557000 64.1263 -28.225 -35.6066 -28.225 -64.0317 -4.30564 -35.6066 -4.30564 9.4397 GPRESSAVG: 41557000 65.4971 -28.8823 -36.1457 -25.4786 -64.1872 -3.61987 -34.1391 -4.22225 9.91129 TIMING: 41557000 CPU: 27808.5, 0.0096366/step Wall: 27808.5, 0.0096366/step, 22.6005 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41557000 1893.9862 10456.2571 6891.3027 92.7194 -81277.6282 584.6767 0.0000 0.0000 24299.1065 -37059.5797 308.7962 -61358.6862 -36892.1094 309.8548 -227.9439 -205.4810 352520.9794 3.1781 3.7404 PRESSURE: 41557500 345.755 -45.0719 319.155 -45.0719 -38.4922 -151.335 319.155 -151.335 -31.2302 GPRESSURE: 41557500 380.23 -175.571 220.604 106.908 87.1504 -62.0175 294.207 -216.865 -142.496 PRESSAVG: 41557500 83.248 -9.95636 18.5626 -9.95636 -6.49909 7.87737 18.5626 7.87737 -4.96391 GPRESSAVG: 41557500 81.786 -9.17358 18.0731 -8.75996 -4.74842 7.28541 18.4244 6.48551 -4.0391 TIMING: 41557500 CPU: 27813.3, 0.00964122/step Wall: 27813.3, 0.00964122/step, 22.61 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41557500 1862.2546 10246.5715 6873.1474 85.1065 -81193.9347 602.5030 0.0000 0.0000 24283.6329 -37240.7188 308.5996 -61524.3516 -37066.7104 308.4386 92.0107 108.2948 352084.6174 23.9283 24.3328 LDB: ============= START OF LOAD BALANCING ============== 27817.4 LDB: ============== END OF LOAD BALANCING =============== 27817.4 LDB: =============== DONE WITH MIGRATION ================ 27817.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27817.8 LDB: Largest compute 2465 load 0.043005 is 13.1% of average load 0.328868 LDB: Average compute 0.012428 is 3.8% of average load 0.328868 LDB: TIME 27817.8 LOAD: AVG 0.328868 MAX 0.352666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27817.8 LOAD: AVG 0.328868 MAX 0.352666 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27817.8 LOAD: AVG 0.328868 MAX 0.34827 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27817.8 LDB: =============== DONE WITH MIGRATION ================ 27817.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41558000 -55.6692 -243.639 145.581 -243.639 211.896 102.001 145.581 102.001 -59.6364 GPRESSURE: 41558000 12.4265 -191.313 95.3867 -163.614 196.811 104.084 255.478 97.9976 -89.8398 PRESSAVG: 41558000 -9.29449 -41.4549 -26.076 -41.4549 -15.2551 32.4171 -26.076 32.4171 8.61055 GPRESSAVG: 41558000 -9.67203 -41.7668 -24.9721 -42.9041 -15.6312 32.393 -27.0189 29.3405 8.02328 TIMING: 41558000 CPU: 27818.1, 0.00968179/step Wall: 27818.1, 0.00968179/step, 22.7038 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41558000 1845.2378 10377.1358 6862.6113 80.9650 -81358.5128 626.0413 0.0000 0.0000 24339.5702 -37226.9514 309.3104 -61566.5216 -37053.7557 309.3350 32.1967 39.7993 350667.8645 -5.3130 -5.7600 PRESSURE: 41558500 180.964 -155.559 -63.2091 -155.559 -436.4 -46.0509 -63.2091 -46.0509 383.482 GPRESSURE: 41558500 102.442 -202.444 -201.952 38.224 -282.153 -160.353 -277.99 -177.82 351.239 PRESSAVG: 41558500 -4.72633 -35.9704 -1.55789 -35.9704 -29.4366 34.2034 -1.55789 34.2034 2.63696 GPRESSAVG: 41558500 -5.57821 -37.5756 0.785551 -34.4251 -29.5872 33.5075 -2.47375 34.5659 2.98145 TIMING: 41558500 CPU: 27823, 0.00963379/step Wall: 27823, 0.00963379/step, 22.5899 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41558500 1850.5925 10461.1274 6873.9810 90.6898 -80963.1745 376.1746 0.0000 0.0000 24415.0310 -36895.5782 310.2694 -61310.6093 -36716.1982 310.8092 42.6821 57.1760 351121.2355 -10.5087 -10.7280 PRESSURE: 41559000 369.207 -201.173 40.2429 -201.173 -165.486 -63.7454 40.2429 -63.7454 -935.214 GPRESSURE: 41559000 257.014 -87.7088 86.7796 -102.649 -80.5945 -71.8128 -52.5326 -128.966 -909.696 PRESSAVG: 41559000 38.9015 -13.543 -72.1688 -13.543 -59.2229 -26.257 -72.1688 -26.257 12.0369 GPRESSAVG: 41559000 37.9566 -13.5682 -70.4289 -14.2913 -59.0237 -27.9812 -71.007 -26.3496 13.0449 TIMING: 41559000 CPU: 27827.8, 0.00963522/step Wall: 27827.8, 0.00963522/step, 22.5919 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41559000 1911.1751 10398.8652 6885.3305 90.5232 -81453.3939 610.7102 0.0000 0.0000 24464.9056 -37091.8841 310.9032 -61556.7897 -36913.0045 309.9890 -243.8311 -244.4254 349589.8036 -2.7615 -2.6741 LDB: ============= START OF LOAD BALANCING ============== 27832.9 LDB: ============== END OF LOAD BALANCING =============== 27832.9 LDB: =============== DONE WITH MIGRATION ================ 27832.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27833.2 LDB: Largest compute 111 load 0.041502 is 12.6% of average load 0.329345 LDB: Average compute 0.012450 is 3.8% of average load 0.329345 LDB: TIME 27833.3 LOAD: AVG 0.329345 MAX 0.355617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27833.3 LOAD: AVG 0.329345 MAX 0.355617 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27833.3 LOAD: AVG 0.329345 MAX 0.34882 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27833.3 LDB: =============== DONE WITH MIGRATION ================ 27833.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41559500 -73.7821 -117.019 47.5641 -117.019 179.559 218.175 47.5641 218.175 -337.415 GPRESSURE: 41559500 -37.7041 -213.291 90.2942 -107.399 114.523 236.562 46.2819 265.883 -259.586 PRESSAVG: 41559500 14.2516 1.22815 -47.1233 1.22815 -37.2036 -32.715 -47.1233 -32.715 -12.7355 GPRESSAVG: 41559500 14.1648 2.69744 -47.8828 1.62569 -37.7149 -32.8073 -46.7053 -31.3156 -13.665 TIMING: 41559500 CPU: 27832.6, 0.0096827/step Wall: 27832.6, 0.0096827/step, 22.7019 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41559500 1930.6351 10519.4999 6887.7213 94.0032 -81397.5679 605.7870 0.0000 0.0000 24299.1565 -37060.7650 308.7968 -61359.9215 -36887.8622 310.9470 -77.2129 -60.9225 350643.1148 -11.8959 -12.4050 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 453.678 -56.4238 -348.321 -56.4238 -59.9378 -43.0489 -348.321 -43.0489 -171.612 GPRESSURE: 41560000 478.306 93.9724 -320.965 -39.495 -18.6023 -173.325 -354.448 -70.7811 -149.422 PRESSAVG: 41560000 0.602098 -73.3657 -54.7902 -73.3657 22.5733 71.9286 -54.7902 71.9286 11.2379 GPRESSAVG: 41560000 0.775275 -72.6096 -55.5128 -73.7094 22.5292 70.1272 -56.0971 70.7067 11.4404 TIMING: 41560000 CPU: 27837.5, 0.00969123/step Wall: 27837.5, 0.00969123/step, 22.7205 hours remaining, 3926.648438 MB of memory 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 1908.2372 10394.3479 6876.7780 87.5210 -81611.5364 709.2988 0.0000 0.0000 24460.4128 -37174.9407 310.8461 -61635.3535 -36997.5523 310.0538 74.0426 103.4273 350995.6776 11.4711 11.5816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41560000 PRESSURE: 41560500 94.0529 -372.888 -242.338 -372.888 290.406 -27.6407 -242.338 -27.6407 -659.795 GPRESSURE: 41560500 121.342 -128.066 -294.908 -532.936 315.079 -85.819 -94.5804 34.7926 -644.592 PRESSAVG: 41560500 10.0355 -69.3755 -40.5556 -69.3755 -22.4333 14.3183 -40.5556 14.3183 17.9161 GPRESSAVG: 41560500 8.77459 -70.8574 -40.9501 -68.6858 -21.3026 14.6988 -42.1179 15.7849 17.3376 TIMING: 41560500 CPU: 27842.3, 0.00962163/step Wall: 27842.3, 0.00962164/step, 22.5561 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41560500 1941.7988 10469.8482 6847.0737 73.6838 -81573.1017 656.4472 0.0000 0.0000 24275.4849 -37308.7652 308.4960 -61584.2501 -37136.3257 308.9176 -91.7789 -69.3905 350727.7684 1.8394 1.6032 LDB: ============= START OF LOAD BALANCING ============== 27848.3 LDB: ============== END OF LOAD BALANCING =============== 27848.3 LDB: =============== DONE WITH MIGRATION ================ 27848.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27848.7 LDB: Largest compute 2466 load 0.044034 is 13.4% of average load 0.329515 LDB: Average compute 0.012436 is 3.8% of average load 0.329515 LDB: TIME 27848.7 LOAD: AVG 0.329515 MAX 0.352188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27848.7 LOAD: AVG 0.329515 MAX 0.352188 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27848.7 LOAD: AVG 0.329515 MAX 0.348403 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27848.7 LDB: =============== DONE WITH MIGRATION ================ 27848.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41561000 -258.653 29.2317 -55.6808 29.2317 -602.452 254.005 -55.6808 254.005 -651.186 GPRESSURE: 41561000 -339.004 170.085 -105.713 -52.0099 -535.615 320.456 15.535 342.468 -607.591 PRESSAVG: 41561000 41.8728 -60.9704 16.9457 -60.9704 -2.6555 12.7638 16.9457 12.7638 -17.9886 GPRESSAVG: 41561000 42.9215 -60.4016 20.5918 -62.9025 -1.36932 13.2501 15.7609 13.2229 -18.6282 TIMING: 41561000 CPU: 27847.1, 0.00961309/step Wall: 27847.1, 0.00961309/step, 22.5347 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41561000 1927.2182 10565.2601 6860.3518 96.6825 -81488.4583 480.5269 0.0000 0.0000 24587.3171 -36971.1017 312.4588 -61558.4189 -36808.0029 310.6226 -504.0969 -494.0702 351171.1134 7.0762 7.6413 PRESSURE: 41561500 88.1731 -109.265 472.48 -109.265 139.328 -47.5116 472.48 -47.5116 -865.42 GPRESSURE: 41561500 119.194 -255.915 334.966 0.541526 171.699 -54.7832 338.461 -136.793 -873.457 PRESSAVG: 41561500 7.72519 -16.9376 23.3124 -16.9376 29.1553 -82.6465 23.3124 -82.6465 -11.2836 GPRESSAVG: 41561500 9.43499 -16.0971 22.954 -16.7002 27.6049 -83.9787 23.8684 -83.5824 -11.1305 TIMING: 41561500 CPU: 27851.9, 0.0095686/step Wall: 27851.9, 0.0095686/step, 22.4291 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41561500 1922.2107 10548.6500 6883.7353 103.2152 -81492.3058 569.0541 0.0000 0.0000 24433.5276 -37031.9129 310.5044 -61465.4405 -36852.4478 310.8842 -212.6397 -194.1879 351805.6151 8.5323 8.6365 PRESSURE: 41562000 -395.379 207.562 81.2925 207.562 59.1929 202.437 81.2925 202.437 -334.391 GPRESSURE: 41562000 -353.139 280.966 36.1463 242.126 38.3187 362.62 56.0017 251.209 -329.003 PRESSAVG: 41562000 26.0151 -2.02138 -30.5607 -2.02138 51.8959 -48.5285 -30.5607 -48.5285 21.2948 GPRESSAVG: 41562000 26.0823 -0.97451 -27.7218 0.0747305 52.8501 -45.6796 -29.7207 -49.1998 20.6753 TIMING: 41562000 CPU: 27856.7, 0.00963383/step Wall: 27856.7, 0.00963383/step, 22.5806 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41562000 1902.5704 10532.1745 6849.8440 101.5092 -81505.4451 568.7007 0.0000 0.0000 24414.6346 -37136.0117 310.2644 -61550.6464 -36966.0144 310.7938 -223.5257 -214.6079 350974.1006 33.0686 33.2026 PRESSURE: 41562500 -38.2896 -78.5141 30.1549 -78.5141 -130.255 -44.0179 30.1549 -44.0179 -293.918 GPRESSURE: 41562500 80.3228 19.2514 -98.8221 -245.584 -128.207 -90.3783 146.029 -69.1454 -301.156 PRESSAVG: 41562500 1.42457 -10.0588 21.1608 -10.0588 -21.547 -57.8801 21.1608 -57.8801 -12.5323 GPRESSAVG: 41562500 1.22167 -12.9805 19.8103 -8.60543 -22.7924 -57.5587 22.4952 -57.1207 -13.7196 TIMING: 41562500 CPU: 27861.5, 0.00966865/step Wall: 27861.5, 0.00966865/step, 22.6609 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41562500 1908.2120 10456.2637 6887.9007 95.8231 -81887.6491 711.7957 0.0000 0.0000 24345.3939 -37482.2600 309.3844 -61827.6539 -37298.5782 310.0950 -154.1543 -116.3466 350402.6618 -10.8849 -11.7634 LDB: ============= START OF LOAD BALANCING ============== 27863.7 LDB: ============== END OF LOAD BALANCING =============== 27863.7 LDB: =============== DONE WITH MIGRATION ================ 27863.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27864.1 LDB: Largest compute 2552 load 0.044244 is 13.4% of average load 0.329863 LDB: Average compute 0.012459 is 3.8% of average load 0.329863 LDB: TIME 27864.1 LOAD: AVG 0.329863 MAX 0.358612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27864.1 LOAD: AVG 0.329863 MAX 0.358612 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27864.1 LOAD: AVG 0.329863 MAX 0.34902 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27864.1 LDB: =============== DONE WITH MIGRATION ================ 27864.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41563000 -2.71736 -14.8641 62.4251 -14.8641 152.363 94.0151 62.4251 94.0151 102.024 GPRESSURE: 41563000 40.3454 -32.9735 -38.1553 131.322 207.23 178.048 57.6839 -18.272 32.1207 PRESSAVG: 41563000 -10.6379 -18.821 -2.76135 -18.821 -46.6169 -0.981101 -2.76135 -0.981101 21.7364 GPRESSAVG: 41563000 -11.6985 -17.4921 -2.49563 -19.3789 -45.7651 0.0497695 -3.5872 -1.68942 21.434 TIMING: 41563000 CPU: 27866.3, 0.00965251/step Wall: 27866.3, 0.00965251/step, 22.6217 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41563000 1923.2058 10478.4291 6943.3435 85.1699 -81540.8587 599.3067 0.0000 0.0000 24397.6782 -37113.7255 310.0489 -61511.4037 -36941.6820 310.2264 83.8899 93.2322 350209.6850 -11.8395 -12.0099 PRESSURE: 41563500 -584.547 -80.2949 121.64 -80.2949 -454.149 16.5172 121.64 16.5172 -672.593 GPRESSURE: 41563500 -529.069 74.6049 206.546 -208.598 -327.966 88.2225 120.841 70.9008 -833.891 PRESSAVG: 41563500 80.13 -31.8489 37.1217 -31.8489 -30.0441 -1.92676 37.1217 -1.92676 -15.8056 GPRESSAVG: 41563500 81.088 -32.6138 36.4434 -29.0656 -29.7344 -1.6988 36.7516 -2.6462 -16.7124 TIMING: 41563500 CPU: 27871.2, 0.00963842/step Wall: 27871.2, 0.00963843/step, 22.5874 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41563500 1932.6506 10460.9783 6911.7907 86.3964 -81700.4767 519.4143 0.0000 0.0000 24497.0332 -37292.2133 311.3115 -61789.2464 -37127.4809 309.7352 -570.4297 -563.6419 350465.8556 11.4268 11.5471 PRESSURE: 41564000 661.931 -28.2965 -143.011 -28.2965 402.363 40.5889 -143.011 40.5889 -174.788 GPRESSURE: 41564000 749.357 -39.9939 -79.4211 -184.411 335.789 5.67466 -89.4924 36.1576 -119.026 PRESSAVG: 41564000 65.5856 -11.7178 -12.1243 -11.7178 -46.6224 8.05346 -12.1243 8.05346 -13.5911 GPRESSAVG: 41564000 66.2041 -14.3606 -12.2715 -12.0183 -47.4963 7.20432 -9.99713 10.9331 -14.1871 TIMING: 41564000 CPU: 27876, 0.00967016/step Wall: 27876, 0.00967016/step, 22.6604 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41564000 1888.5718 10370.3516 6836.6092 82.8388 -81417.7037 552.3711 0.0000 0.0000 24311.5795 -37375.3817 308.9547 -61686.9612 -37204.5705 309.8031 296.5021 322.0401 349857.8618 1.7907 1.5069 LDB: ============= START OF LOAD BALANCING ============== 27879.2 LDB: ============== END OF LOAD BALANCING =============== 27879.2 LDB: =============== DONE WITH MIGRATION ================ 27879.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27879.6 LDB: Largest compute 2463 load 0.042907 is 13.0% of average load 0.330307 LDB: Average compute 0.012458 is 3.8% of average load 0.330307 LDB: TIME 27879.6 LOAD: AVG 0.330307 MAX 0.354834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27879.6 LOAD: AVG 0.330307 MAX 0.354834 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27879.6 LOAD: AVG 0.330307 MAX 0.349558 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27879.6 LDB: =============== DONE WITH MIGRATION ================ 27879.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41564500 -572.963 156.765 12.4757 156.765 -110.65 442.881 12.4757 442.881 -479.003 GPRESSURE: 41564500 -487.8 32.2258 159.772 123.372 -26.4981 282.057 -134.424 350.927 -555.189 PRESSAVG: 41564500 33.9386 -58.0083 -40.8139 -58.0083 -52.7112 11.9746 -40.8139 11.9746 -11.7707 GPRESSAVG: 41564500 32.2159 -56.2622 -38.0261 -58.8465 -52.1692 11.604 -41.3806 11.1349 -10.8352 TIMING: 41564500 CPU: 27880.9, 0.00973576/step Wall: 27880.9, 0.00973576/step, 22.8128 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41564500 1879.6863 10427.1827 6855.4530 85.5394 -81487.9719 392.3862 0.0000 0.0000 24424.0642 -37423.6600 310.3842 -61847.7242 -37244.0049 309.1935 -387.5387 -356.4959 348986.7503 -10.1811 -10.2628 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 441.404 -120.121 271.942 -120.121 -317.348 -353.944 271.942 -353.944 -395.052 GPRESSURE: 41565000 546.397 10.1486 332.801 -3.32122 -495.603 -207.752 158.768 -364.39 -286.975 PRESSAVG: 41565000 78.1227 -32.992 6.54741 -32.992 -107.83 48.1556 6.54741 48.1556 9.62387 GPRESSAVG: 41565000 79.6229 -34.3555 7.19275 -34.177 -107.094 49.6532 7.6289 49.8714 8.59457 TIMING: 41565000 CPU: 27885.7, 0.00964901/step Wall: 27885.7, 0.00964901/step, 22.6082 hours remaining, 3926.648438 MB of memory 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 1839.7385 10413.7946 6890.4312 83.5214 -81808.0053 759.6273 0.0000 0.0000 24397.8600 -37423.0324 310.0512 -61820.8924 -37247.2563 309.3957 -90.3323 -78.7272 350747.1964 -6.6943 -6.2923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41565000 PRESSURE: 41565500 181.707 346.014 333.203 346.014 317.924 78.5645 333.203 78.5645 -64.4887 GPRESSURE: 41565500 271.143 203.191 248.922 451.46 250.671 194.591 431.169 171.721 -54.5781 PRESSAVG: 41565500 32.7427 -28.8209 73.0555 -28.8209 -32.8278 9.81579 73.0555 9.81579 -32.9853 GPRESSAVG: 41565500 31.7019 -27.9601 71.4589 -27.9888 -31.0996 10.2436 72.5114 9.09332 -32.2586 TIMING: 41565500 CPU: 27890.5, 0.00961067/step Wall: 27890.5, 0.00961067/step, 22.517 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41565500 1916.1028 10364.0475 6866.5767 88.5805 -81653.5370 567.1046 0.0000 0.0000 24469.8127 -37381.3123 310.9656 -61851.1250 -37202.1554 309.4108 145.0475 155.7453 349766.1388 -11.0235 -10.5521 LDB: ============= START OF LOAD BALANCING ============== 27894.6 LDB: ============== END OF LOAD BALANCING =============== 27894.6 LDB: =============== DONE WITH MIGRATION ================ 27894.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27895 LDB: Largest compute 2465 load 0.044822 is 13.6% of average load 0.330553 LDB: Average compute 0.012501 is 3.8% of average load 0.330553 LDB: TIME 27895 LOAD: AVG 0.330553 MAX 0.354399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27895 LOAD: AVG 0.330553 MAX 0.354399 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27895 LOAD: AVG 0.330553 MAX 0.350193 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27895 LDB: =============== DONE WITH MIGRATION ================ 27895 Info: useSync: 1 useProxySync: 0 PRESSURE: 41566000 213.544 390.646 233.174 390.646 -243.917 126.294 233.174 126.294 684.526 GPRESSURE: 41566000 171.843 251.821 38.7147 453.923 -101.431 57.4927 273.521 -155.685 634.333 PRESSAVG: 41566000 -16.4194 -9.19131 0.205959 -9.19131 -3.4119 -70.4096 0.205959 -70.4096 12.8864 GPRESSAVG: 41566000 -16.0761 -6.91065 0.0991507 -7.17674 -2.35881 -70.1691 -1.57673 -71.2924 12.3556 TIMING: 41566000 CPU: 27895.3, 0.009679/step Wall: 27895.3, 0.009679/step, 22.6757 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41566000 1882.0717 10324.2986 6872.0912 84.8125 -81447.9188 645.6788 0.0000 0.0000 24395.1348 -37243.8312 310.0165 -61638.9660 -37058.2489 309.6616 218.0512 234.9151 350136.6975 -2.3150 -2.0264 PRESSURE: 41566500 -468.294 31.3783 15.8259 31.3783 40.6251 -337.961 15.8259 -337.961 399.855 GPRESSURE: 41566500 -330.987 -1.36652 70.668 -72.326 -103.036 -269.058 -102.144 -230.094 479.741 PRESSAVG: 41566500 37.2601 -8.01583 -21.1102 -8.01583 -24.0531 -95.36 -21.1102 -95.36 -0.840991 GPRESSAVG: 41566500 34.3011 -7.58989 -21.5631 -7.50732 -23.8048 -96.1475 -20.3892 -94.47 -1.73732 TIMING: 41566500 CPU: 27900.2, 0.00966612/step Wall: 27900.2, 0.00966612/step, 22.6442 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41566500 1922.1229 10548.5786 6924.5718 79.0384 -81393.9058 503.6315 0.0000 0.0000 24204.2033 -37211.7593 307.5902 -61415.9626 -37024.6307 310.8482 -9.2713 15.2389 349852.3772 4.1220 2.9197 PRESSURE: 41567000 -542.973 61.9294 75.7037 61.9294 -203.358 -483.506 75.7037 -483.506 472.667 GPRESSURE: 41567000 -377.005 13.4946 17.9759 69.7315 -221.42 -598.796 233.724 -563.649 427.679 PRESSAVG: 41567000 9.76796 86.7914 16.4456 86.7914 -26.5797 -16.1602 16.4456 -16.1602 -22.6288 GPRESSAVG: 41567000 10.1267 86.3545 16.6219 88.7362 -27.3796 -14.7574 15.6107 -15.8514 -20.4644 TIMING: 41567000 CPU: 27905, 0.00964265/step Wall: 27905, 0.00964265/step, 22.5879 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41567000 1949.7301 10426.5449 6893.6322 96.4413 -81293.5747 553.3939 0.0000 0.0000 24322.6969 -37051.1354 309.0960 -61373.8323 -36874.7137 309.7506 -91.2215 -56.9155 351090.3396 -13.1468 -12.5724 LDB: ============= START OF LOAD BALANCING ============== 27910.1 LDB: ============== END OF LOAD BALANCING =============== 27910.1 LDB: =============== DONE WITH MIGRATION ================ 27910.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27910.4 LDB: Largest compute 2465 load 0.046618 is 14.2% of average load 0.328699 LDB: Average compute 0.012410 is 3.8% of average load 0.328699 LDB: TIME 27910.4 LOAD: AVG 0.328699 MAX 0.352347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27910.4 LOAD: AVG 0.328699 MAX 0.352347 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27910.5 LOAD: AVG 0.328699 MAX 0.348184 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27910.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27910.5 PRESSURE: 41567500 229.156 106.999 -49.7968 106.999 495.709 -39.7517 -49.7968 -39.7517 -312.172 GPRESSURE: 41567500 245.731 -31.6719 -85.6979 72.5179 447.419 -138.34 -33.4663 -75.4042 -181.058 PRESSAVG: 41567500 122.394 45.2407 27.0815 45.2407 -104.355 -50.5989 27.0815 -50.5989 0.584374 GPRESSAVG: 41567500 121.923 46.4662 28.0728 43.6108 -102.502 -50.3964 28.7531 -50.7037 0.425415 TIMING: 41567500 CPU: 27909.8, 0.00962724/step Wall: 27909.8, 0.00962724/step, 22.5505 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41567500 1883.8403 10436.2531 6850.5512 79.7233 -81252.3267 527.9724 0.0000 0.0000 24447.7151 -37026.2712 310.6847 -61473.9863 -36854.1673 309.3280 137.5642 170.6975 351058.2710 6.2078 6.6155 PRESSURE: 41568000 -36.74 -435.311 -17.8243 -435.311 -128.84 -51.4281 -17.8243 -51.4281 5.29511 GPRESSURE: 41568000 107.198 -389.327 -94.2711 -340.965 -274.564 -25.4399 -58.1965 161.111 -26.0204 PRESSAVG: 41568000 6.78343 -23.9107 33.7363 -23.9107 -86.3404 27.6144 33.7363 27.6144 16.2404 GPRESSAVG: 41568000 7.64396 -23.6983 35.1126 -22.9076 -87.1604 29.0955 32.3426 28.7858 15.6017 TIMING: 41568000 CPU: 27914.6, 0.00958841/step Wall: 27914.6, 0.00958841/step, 22.4582 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41568000 1897.3514 10479.9493 6875.7134 87.9952 -81590.2990 691.7932 0.0000 0.0000 24477.7429 -37079.7536 311.0663 -61557.4965 -36904.2396 310.6236 -53.4284 -64.4622 350198.1033 -21.1055 -21.3049 PRESSURE: 41568500 -449.902 -14.5957 6.6661 -14.5957 -472.7 -211.637 6.6661 -211.637 -805.533 GPRESSURE: 41568500 -412.884 -155.754 -55.5952 -23.5854 -517.216 -214.197 -10.4577 -182.767 -656.729 PRESSAVG: 41568500 99.7231 -67.959 18.5578 -67.959 -76.7621 4.13205 18.5578 4.13205 -8.43724 GPRESSAVG: 41568500 97.9856 -68.7611 18.1153 -66.6166 -77.2134 4.8081 20.3555 4.24431 -6.59634 TIMING: 41568500 CPU: 27919.4, 0.00960627/step Wall: 27919.4, 0.00960627/step, 22.4987 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41568500 1927.8757 10511.0490 6906.4144 96.5300 -81593.0366 622.3497 0.0000 0.0000 24444.2399 -37084.5778 310.6406 -61528.8177 -36915.9246 310.5312 -576.0451 -528.9428 349977.1617 4.8413 4.7253 LDB: ============= START OF LOAD BALANCING ============== 27925.4 LDB: ============== END OF LOAD BALANCING =============== 27925.4 LDB: =============== DONE WITH MIGRATION ================ 27925.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27925.8 LDB: Largest compute 2465 load 0.042354 is 12.9% of average load 0.328903 LDB: Average compute 0.012429 is 3.8% of average load 0.328903 LDB: TIME 27925.8 LOAD: AVG 0.328903 MAX 0.358301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27925.8 LOAD: AVG 0.328903 MAX 0.358301 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27925.8 LOAD: AVG 0.328903 MAX 0.347864 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27925.8 LDB: =============== DONE WITH MIGRATION ================ 27925.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41569000 -259.523 236.039 -114.561 236.039 188.811 -82.9841 -114.561 -82.9841 -40.7644 GPRESSURE: 41569000 -120.752 31.689 -284.795 176.779 106.382 -22.6504 146.731 110.424 -35.1074 PRESSAVG: 41569000 21.8112 -6.47746 16.5894 -6.47746 -12.3958 -10.7531 16.5894 -10.7531 -0.729236 GPRESSAVG: 41569000 24.0341 -7.72554 17.2792 -7.30197 -12.8075 -12.817 18.6563 -10.7487 -2.6492 TIMING: 41569000 CPU: 27924.2, 0.00965333/step Wall: 27924.2, 0.00965333/step, 22.6076 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41569000 1903.5326 10356.1270 6894.1613 91.4304 -81448.6877 608.8430 0.0000 0.0000 24293.3640 -37301.2294 308.7232 -61594.5934 -37124.5909 310.1666 -37.1589 -16.4923 349112.7477 2.8954 2.8591 PRESSURE: 41569500 29.437 170.279 262.62 170.279 256.15 152.055 262.62 152.055 -333.605 GPRESSURE: 41569500 11.5663 164.052 202.406 -45.3825 318.524 180.639 53.8428 54.0441 -317.778 PRESSAVG: 41569500 20.8524 -5.15283 39.4691 -5.15283 -10.8893 -3.18111 39.4691 -3.18111 -3.41924 GPRESSAVG: 41569500 20.6794 -1.9112 41.3144 -7.48819 -9.37451 -3.92978 38.7161 -2.76582 -4.55772 TIMING: 41569500 CPU: 27929.1, 0.00968989/step Wall: 27929.1, 0.00968989/step, 22.6918 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41569500 1904.9648 10241.8464 6873.7589 87.0906 -81675.0227 710.5945 0.0000 0.0000 24540.1924 -37316.5752 311.8600 -61856.7676 -37122.1285 308.5191 -16.0059 4.1042 349497.4168 2.1813 2.2491 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 375.359 10.5152 99.171 10.5152 475.232 40.9174 99.171 40.9174 411.489 GPRESSURE: 41570000 395.318 168.607 -33.368 -15.5783 546.474 -141.551 143.575 -126.618 350.226 PRESSAVG: 41570000 98.5715 -21.2298 42.8037 -21.2298 -75.9132 38.971 42.8037 38.971 19.3446 GPRESSAVG: 41570000 97.8467 -23.6221 43.6186 -19.3073 -75.4031 38.4666 43.1266 39.4937 18.1725 TIMING: 41570000 CPU: 27933.9, 0.00961955/step Wall: 27933.9, 0.00961955/step, 22.5258 hours remaining, 3926.648438 MB of memory 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 1927.6243 10455.0854 6871.8039 92.9603 -81762.1763 780.3708 0.0000 0.0000 24433.3489 -37200.9827 310.5022 -61634.3316 -37022.7242 309.5785 420.6934 430.6726 350513.2754 14.0010 13.5387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41570000 PRESSURE: 41570500 -408.557 160.609 -62.8792 160.609 249.814 -312.754 -62.8792 -312.754 453.656 GPRESSURE: 41570500 -278.899 341.571 126.287 167.404 273.581 -234.752 -239.368 -112.83 419.963 PRESSAVG: 41570500 12.9987 16.7326 81.4004 16.7326 16.8886 1.35061 81.4004 1.35061 3.94744 GPRESSAVG: 41570500 13.871 14.4488 80.7153 16.7883 17.9921 3.60463 79.5171 1.30568 4.26479 TIMING: 41570500 CPU: 27938.7, 0.00955151/step Wall: 27938.7, 0.00955151/step, 22.3651 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41570500 1894.8742 10475.4867 6950.6770 89.2520 -81714.2428 701.2615 0.0000 0.0000 24347.7142 -37254.9771 309.4139 -61602.6913 -37083.9001 310.6148 98.3042 138.2152 349728.0026 11.2783 12.0426 LDB: ============= START OF LOAD BALANCING ============== 27940.8 LDB: ============== END OF LOAD BALANCING =============== 27940.8 LDB: =============== DONE WITH MIGRATION ================ 27940.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27941.2 LDB: Largest compute 77 load 0.044916 is 13.6% of average load 0.329407 LDB: Average compute 0.012458 is 3.8% of average load 0.329407 LDB: TIME 27941.2 LOAD: AVG 0.329407 MAX 0.353262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27941.2 LOAD: AVG 0.329407 MAX 0.353262 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27941.2 LOAD: AVG 0.329407 MAX 0.348676 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27941.2 LDB: =============== DONE WITH MIGRATION ================ 27941.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41571000 151.352 46.0827 228.666 46.0827 215.907 137.592 228.666 137.592 444.607 GPRESSURE: 41571000 178.892 87.7494 179.45 -24.789 199.424 101.944 163.898 7.44194 511.111 PRESSAVG: 41571000 1.20441 -22.6821 21.8553 -22.6821 23.2612 49.5687 21.8553 49.5687 -33.6712 GPRESSAVG: 41571000 0.678728 -21.0419 21.5738 -23.4195 24.0256 50.9255 23.9661 49.013 -33.1618 TIMING: 41571000 CPU: 27943.5, 0.00964233/step Wall: 27943.5, 0.00964233/step, 22.5764 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41571000 1890.2198 10391.4977 6940.0160 80.1798 -81442.7357 702.3293 0.0000 0.0000 24460.4178 -36978.0753 310.8462 -61438.4931 -36808.6231 310.2813 270.6220 296.4757 349752.2797 -3.0685 -2.8191 PRESSURE: 41571500 -709.132 -10.8824 -44.9473 -10.8824 -354.762 -149.275 -44.9473 -149.275 -217.403 GPRESSURE: 41571500 -639.246 133.593 -26.5345 -9.20418 -373.493 -19.1876 -163.382 -193.448 -227.481 PRESSAVG: 41571500 6.90512 -79.0418 18.77 -79.0418 -22.4307 -7.31681 18.77 -7.31681 6.66957 GPRESSAVG: 41571500 8.94079 -77.9832 21.1161 -77.3918 -21.8522 -9.06516 14.9184 -5.90647 6.10016 TIMING: 41571500 CPU: 27948.3, 0.00972637/step Wall: 27948.3, 0.00972637/step, 22.7719 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41571500 1950.1466 10486.8967 6973.6030 91.2183 -81407.3619 469.0334 0.0000 0.0000 24407.3349 -37029.1291 310.1716 -61436.4640 -36853.2662 310.8230 -427.0991 -413.4066 351182.1732 -2.9520 -2.2704 PRESSURE: 41572000 287.741 204.057 163.729 204.057 -471.174 14.4806 163.729 14.4806 -553.62 GPRESSURE: 41572000 259.98 121.299 169.348 234.452 -331.483 101.261 225.185 143.205 -632.033 PRESSAVG: 41572000 45.6982 22.7059 57.2856 22.7059 -72.5279 41.7894 57.2856 41.7894 -36.2351 GPRESSAVG: 41572000 45.1546 22.8864 59.4321 21.9292 -73.1132 42.9559 59.2881 42.748 -36.0269 TIMING: 41572000 CPU: 27953.2, 0.00970741/step Wall: 27953.2, 0.00970741/step, 22.7261 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41572000 1929.7909 10459.8194 6920.0612 81.8391 -81578.5946 768.8653 0.0000 0.0000 24363.5416 -37054.6772 309.6151 -61418.2187 -36877.5550 310.4861 -245.6841 -234.5119 351179.2147 -21.0216 -21.3285 LDB: ============= START OF LOAD BALANCING ============== 27956.4 LDB: ============== END OF LOAD BALANCING =============== 27956.4 LDB: =============== DONE WITH MIGRATION ================ 27956.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27956.7 LDB: Largest compute 2465 load 0.040532 is 12.3% of average load 0.328571 LDB: Average compute 0.012420 is 3.8% of average load 0.328571 LDB: TIME 27956.7 LOAD: AVG 0.328571 MAX 0.358973 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27956.7 LOAD: AVG 0.328571 MAX 0.358973 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27956.7 LOAD: AVG 0.328571 MAX 0.347056 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27956.8 LDB: =============== DONE WITH MIGRATION ================ 27956.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41572500 177.38 -331.381 311.725 -331.381 75.6204 -107.516 311.725 -107.516 450.064 GPRESSURE: 41572500 184.546 -193.305 360.404 -308.519 37.1826 -265.09 385.879 -166.073 528.603 PRESSAVG: 41572500 27.5922 -30.7016 93.1394 -30.7016 -3.08098 -11.6415 93.1394 -11.6415 31.442 GPRESSAVG: 41572500 27.8321 -30.6677 92.7787 -30.5785 -2.92214 -11.2926 92.4512 -10.2234 31.4287 TIMING: 41572500 CPU: 27958.1, 0.00973272/step Wall: 27958.1, 0.00973272/step, 22.784 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41572500 1952.9217 10499.1433 6934.4602 90.3037 -81548.0469 687.8304 0.0000 0.0000 24562.5005 -36820.8870 312.1435 -61383.3876 -36652.2009 310.9543 234.3550 250.1104 350698.8153 18.6511 18.7795 PRESSURE: 41573000 85.8965 -178.898 -64.9619 -178.898 535.689 57.0203 -64.9619 57.0203 91.9392 GPRESSURE: 41573000 135.673 -180.039 25.4351 -190.328 567.85 -79.7403 -93.4708 326.828 47.8728 PRESSAVG: 41573000 27.6997 -26.34 -7.76355 -26.34 2.70595 27.9396 -7.76355 27.9396 -23.1057 GPRESSAVG: 41573000 27.232 -25.8726 -6.05303 -26.1918 2.17011 27.9162 -7.73166 26.8321 -21.3839 TIMING: 41573000 CPU: 27963, 0.00979051/step Wall: 27963, 0.00979051/step, 22.918 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41573000 1909.1090 10520.3017 6876.0709 84.8001 -81659.7730 885.1521 0.0000 0.0000 24406.9719 -36977.3672 310.1670 -61384.3392 -36808.0438 310.7800 237.8416 250.4652 351329.0797 2.4333 2.6727 PRESSURE: 41573500 90.4261 -189.046 159.031 -189.046 -180.635 125.064 159.031 125.064 94.6193 GPRESSURE: 41573500 57.1424 78.7297 262.818 -92.066 -169.083 48.7888 151.617 103.909 182.942 PRESSAVG: 41573500 -27.9873 3.29313 23.1148 3.29313 13.1556 9.11648 23.1148 9.11648 -6.61298 GPRESSAVG: 41573500 -28.5765 1.72575 21.5533 3.68962 12.8658 8.82625 25.6155 9.2869 -7.64943 TIMING: 41573500 CPU: 27967.9, 0.00981828/step Wall: 27967.9, 0.00981828/step, 22.9816 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41573500 1913.6496 10436.6737 6907.3720 89.2000 -81656.1414 730.9484 0.0000 0.0000 24408.0570 -37170.2407 310.1808 -61578.2977 -36990.5119 310.2536 1.4701 23.6670 349083.6251 -7.1482 -7.7867 LDB: ============= START OF LOAD BALANCING ============== 27972 LDB: ============== END OF LOAD BALANCING =============== 27972 LDB: =============== DONE WITH MIGRATION ================ 27972 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27972.4 LDB: Largest compute 2465 load 0.042136 is 12.8% of average load 0.329850 LDB: Average compute 0.012489 is 3.8% of average load 0.329850 LDB: TIME 27972.4 LOAD: AVG 0.32985 MAX 0.361873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27972.4 LOAD: AVG 0.32985 MAX 0.361873 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27972.4 LOAD: AVG 0.32985 MAX 0.348529 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27972.4 LDB: =============== DONE WITH MIGRATION ================ 27972.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41574000 298.156 -281.156 -147.721 -281.156 51.1099 -187.17 -147.721 -187.17 196.121 GPRESSURE: 41574000 381.891 -371.578 -188.047 -188.309 83.6803 -248.223 -165.48 -76.9656 83.6215 PRESSAVG: 41574000 -35.7547 -15.5416 51.8192 -15.5416 10.4047 17.9041 51.8192 17.9041 6.27227 GPRESSAVG: 41574000 -35.778 -17.8695 52.4316 -15.3485 9.91965 17.8839 51.4101 18.7441 6.58061 TIMING: 41574000 CPU: 27972.8, 0.00980168/step Wall: 27972.8, 0.00980168/step, 22.9414 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41574000 1928.9228 10445.8013 6880.2652 86.7363 -81576.4562 761.1178 0.0000 0.0000 24474.2211 -36999.3917 311.0216 -61473.6128 -36818.2025 310.8415 181.7956 183.0644 348842.5374 -6.3592 -6.4259 PRESSURE: 41574500 144.212 -218.799 -176.831 -218.799 363.45 -478.898 -176.831 -478.898 -388.611 GPRESSURE: 41574500 23.1854 -225.153 -172.768 -356.982 503.835 -547.462 -70.0853 -318.187 -391.018 PRESSAVG: 41574500 2.40186 20.0264 20.7806 20.0264 -11.9308 -6.72467 20.7806 -6.72467 -37.475 GPRESSAVG: 41574500 2.39874 21.6986 20.2828 16.9092 -10.1579 -5.27286 20.0292 -10.3188 -38.4366 TIMING: 41574500 CPU: 27977.6, 0.00971281/step Wall: 27977.6, 0.00971281/step, 22.732 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41574500 1955.6305 10632.4961 6922.6283 80.6141 -81698.6412 678.8967 0.0000 0.0000 24406.6078 -37021.7677 310.1623 -61428.3755 -36852.1986 311.0087 39.6839 45.3343 350135.4775 -15.6680 -15.3986 PRESSURE: 41575000 -175.623 147.567 -130.186 147.567 -225.735 -213.439 -130.186 -213.439 68.8411 GPRESSURE: 41575000 -108.503 88.2877 -183.609 -30.3817 -69.9215 -128.075 -86.311 -186.457 -85.1302 PRESSAVG: 41575000 -7.42731 2.14066 14.6936 2.14066 56.7539 -29.3605 14.6936 -29.3605 -3.60413 GPRESSAVG: 41575000 -7.90717 1.78416 14.0988 2.64663 57.4363 -30.2224 16.7832 -26.4859 -1.2935 TIMING: 41575000 CPU: 27982.4, 0.00964951/step Wall: 27982.4, 0.00964951/step, 22.5825 hours remaining, 3926.648438 MB of memory 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 1876.9328 10346.8453 6905.9227 89.6867 -81033.5610 428.9529 0.0000 0.0000 24405.3342 -36979.8863 310.1462 -61385.2205 -36797.9642 310.7717 -110.8390 -87.8517 351921.6417 15.2408 16.0785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41575000 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 LDB: ============= START OF LOAD BALANCING ============== 27987.5 LDB: ============== END OF LOAD BALANCING =============== 27987.5 LDB: =============== DONE WITH MIGRATION ================ 27987.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27987.9 LDB: Largest compute 2466 load 0.043410 is 13.2% of average load 0.328578 LDB: Average compute 0.012398 is 3.8% of average load 0.328578 LDB: TIME 27987.9 LOAD: AVG 0.328578 MAX 0.350135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 27987.9 LOAD: AVG 0.328578 MAX 0.350135 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 27987.9 LOAD: AVG 0.328578 MAX 0.347135 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 27987.9 LDB: =============== DONE WITH MIGRATION ================ 27987.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41575500 115.541 -100.256 41.1386 -100.256 -325.558 -168.476 41.1386 -168.476 683.486 GPRESSURE: 41575500 189.936 -48.4414 144.027 -113.033 -198.475 -135.954 -139.324 -95.8624 525.914 PRESSAVG: 41575500 46.8943 -14.3987 2.39339 -14.3987 -45.8461 0.338022 2.39339 0.338022 6.83298 GPRESSAVG: 41575500 48.0404 -16.3316 5.14495 -14.9585 -47.3123 0.703773 1.31447 -0.965782 5.51649 TIMING: 41575500 CPU: 27987.3, 0.00963847/step Wall: 27987.3, 0.00963847/step, 22.5554 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41575500 1908.6666 10423.8003 6888.2729 93.8213 -81489.6180 715.6120 0.0000 0.0000 24495.3315 -36964.1134 311.2899 -61459.4449 -36789.1637 310.7584 157.8232 172.4585 350682.3223 2.6271 2.0815 PRESSURE: 41576000 342.806 -181.362 193.009 -181.362 -505.743 -46.9003 193.009 -46.9003 -431.548 GPRESSURE: 41576000 231.293 -113.192 170.068 -151.982 -481.352 -2.65413 30.4304 -51.6145 -298.914 PRESSAVG: 41576000 33.8301 0.847709 -0.406853 0.847709 1.52462 -17.0631 -0.406853 -17.0631 -1.53743 GPRESSAVG: 41576000 34.1494 2.82863 -1.7488 0.49416 1.00246 -16.7563 1.0876 -15.3617 -1.49183 TIMING: 41576000 CPU: 27992.1, 0.00961027/step Wall: 27992.1, 0.00961027/step, 22.488 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41576000 1895.0263 10395.7843 6932.7502 85.3750 -81155.6751 550.5780 0.0000 0.0000 24524.3610 -36771.8002 311.6588 -61296.1612 -36595.1824 310.9027 -198.1616 -182.9907 350996.7105 11.2724 11.2200 PRESSURE: 41576500 120.508 -164.195 270.486 -164.195 257.649 150.764 270.486 150.764 -474.558 GPRESSURE: 41576500 176.875 -28.8886 303.387 -171.324 302.344 396.786 -9.23957 308.002 -510.623 PRESSAVG: 41576500 -4.38709 -34.1243 -19.7057 -34.1243 28.6336 11.5337 -19.7057 11.5337 -11.448 GPRESSAVG: 41576500 -5.01359 -35.2024 -17.7819 -32.8059 30.2851 14.7204 -20.7752 12.9668 -12.5952 TIMING: 41576500 CPU: 27996.9, 0.00971721/step Wall: 27996.9, 0.00971721/step, 22.7369 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41576500 1865.8060 10452.1957 6914.5480 95.6711 -81181.2323 556.5201 0.0000 0.0000 24489.1213 -36807.3701 311.2109 -61296.4914 -36632.7494 310.9492 -32.1338 -10.4679 352528.2459 4.2661 4.2254 LDB: ============= START OF LOAD BALANCING ============== 28003 LDB: ============== END OF LOAD BALANCING =============== 28003 LDB: =============== DONE WITH MIGRATION ================ 28003 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28003.3 LDB: Largest compute 2464 load 0.045382 is 13.8% of average load 0.329064 LDB: Average compute 0.012454 is 3.8% of average load 0.329064 LDB: TIME 28003.3 LOAD: AVG 0.329064 MAX 0.351499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28003.3 LOAD: AVG 0.329064 MAX 0.351499 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28003.3 LOAD: AVG 0.329064 MAX 0.347641 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28003.4 LDB: =============== DONE WITH MIGRATION ================ 28003.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41577000 -4.1304 235.232 8.22868 235.232 46.558 -112.78 8.22868 -112.78 -272.378 GPRESSURE: 41577000 -104.625 132.845 -10.8229 83.1634 29.0471 83.2466 76.288 -9.30888 -132.06 PRESSAVG: 41577000 -47.7315 -27.7916 30.7896 -27.7916 61.0378 29.7019 30.7896 29.7019 -1.77146 GPRESSAVG: 41577000 -47.2946 -28.6889 31.9914 -26.4422 61.0898 29.0767 31.534 29.4216 -2.683 TIMING: 41577000 CPU: 28001.7, 0.00962916/step Wall: 28001.7, 0.00962916/step, 22.5296 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41577000 1933.1192 10510.8863 6937.3179 88.7244 -81394.1690 522.7185 0.0000 0.0000 24320.8139 -37080.5888 309.0721 -61401.4027 -36898.9506 310.6941 -76.6502 -69.2128 349353.4763 3.8450 3.7041 PRESSURE: 41577500 -415.839 -157.635 -0.113098 -157.635 142.531 -2.67525 -0.113098 -2.67525 239.035 GPRESSURE: 41577500 -151.388 -190.14 39.868 -134.013 156.054 -81.4992 25.4117 67.8704 21.0106 PRESSAVG: 41577500 -9.86184 -71.9296 -11.2519 -71.9296 -3.29739 39.5267 -11.2519 39.5267 4.98661 GPRESSAVG: 41577500 -11.196 -73.7481 -10.3847 -73.0145 -2.5508 41.1032 -12.0625 37.8849 5.54901 TIMING: 41577500 CPU: 28006.6, 0.00967454/step Wall: 28006.6, 0.00967454/step, 22.6344 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41577500 1940.2860 10468.7362 6925.2737 96.2157 -81612.7572 724.6449 0.0000 0.0000 24562.3118 -36895.2890 312.1411 -61457.6008 -36721.8621 310.5464 -11.4241 8.5587 349880.1926 -2.7242 -2.7326 PRESSURE: 41578000 358.549 -261.902 72.609 -261.902 -254.06 -16.1411 72.609 -16.1411 522.698 GPRESSURE: 41578000 365.704 -156.211 3.19649 -357.123 -177.723 -11.7865 -66.4922 -105.445 488.414 PRESSAVG: 41578000 25.7526 -12.1528 -58.9064 -12.1528 39.6684 64.5744 -58.9064 64.5744 -7.63093 GPRESSAVG: 41578000 22.6941 -12.9151 -59.8164 -12.5397 38.6634 63.3032 -58.6921 65.2759 -8.45459 TIMING: 41578000 CPU: 28011.4, 0.00960107/step Wall: 28011.4, 0.00960107/step, 22.4612 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41578000 1913.3592 10569.4115 6938.3307 97.4180 -81242.5984 630.6125 0.0000 0.0000 24451.8011 -36641.6654 310.7367 -61093.4664 -36466.7002 312.0729 209.0621 225.4651 350146.4038 19.2634 17.6343 PRESSURE: 41578500 110.624 63.3092 17.6566 63.3092 186.748 -18.2411 17.6566 -18.2411 -140.006 GPRESSURE: 41578500 133.759 20.4529 53.3091 176.222 136.565 -56.1392 -111.505 21.7307 -55.9793 PRESSAVG: 41578500 -16.3476 -28.9589 -46.5643 -28.9589 -0.901379 14.1819 -46.5643 14.1819 -10.0824 GPRESSAVG: 41578500 -16.0153 -28.8061 -47.781 -28.3486 -0.735692 14.8715 -45.4108 13.7717 -10.0375 TIMING: 41578500 CPU: 28016.2, 0.00964394/step Wall: 28016.2, 0.00964394/step, 22.5601 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41578500 1866.6751 10425.3088 6971.0965 86.2203 -81514.2544 754.7214 0.0000 0.0000 24494.2936 -36915.9388 311.2767 -61410.2324 -36735.8317 311.2223 52.4553 71.4480 351522.4198 -9.1105 -8.9295 LDB: ============= START OF LOAD BALANCING ============== 28018.4 LDB: ============== END OF LOAD BALANCING =============== 28018.4 LDB: =============== DONE WITH MIGRATION ================ 28018.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28018.8 LDB: Largest compute 2463 load 0.044295 is 13.5% of average load 0.328215 LDB: Average compute 0.012424 is 3.8% of average load 0.328215 LDB: TIME 28018.8 LOAD: AVG 0.328215 MAX 0.348927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28018.8 LOAD: AVG 0.328215 MAX 0.348927 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28018.8 LOAD: AVG 0.328215 MAX 0.34741 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28018.8 LDB: =============== DONE WITH MIGRATION ================ 28018.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41579000 45.0329 171.34 19.7555 171.34 328.289 23.2757 19.7555 23.2757 -183.545 GPRESSURE: 41579000 217.61 109.553 64.1607 57.3181 214.408 76.2836 -59.5055 25.1189 -181.854 PRESSAVG: 41579000 12.1953 -65.9523 57.7034 -65.9523 38.7612 0.903972 57.7034 0.903972 -3.75477 GPRESSAVG: 41579000 13.241 -65.8755 60.3617 -67.9293 38.646 -0.0232538 55.556 1.42992 -5.50737 TIMING: 41579000 CPU: 28021.1, 0.00976186/step Wall: 28021.1, 0.00976186/step, 22.8346 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41579000 1940.5101 10408.8445 6944.6093 96.9779 -81489.1976 670.2827 0.0000 0.0000 24363.3766 -37064.5966 309.6130 -61427.9732 -36896.4512 310.5084 63.2589 83.3878 350538.4031 15.7339 15.4599 PRESSURE: 41579500 65.3343 -190.817 230.068 -190.817 138.561 -44.4964 230.068 -44.4964 -253.596 GPRESSURE: 41579500 66.371 -180.417 263.991 -111.249 74.4633 -15.5569 215.608 -5.05437 -145.858 PRESSAVG: 41579500 72.1595 -42.8672 61.5482 -42.8672 -26.7888 10.7713 61.5482 10.7713 -13.3015 GPRESSAVG: 41579500 70.9464 -44.0647 59.641 -41.7366 -26.4344 9.88331 62.0973 9.17669 -12.199 TIMING: 41579500 CPU: 28025.9, 0.00968523/step Wall: 28025.9, 0.00968523/step, 22.654 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41579500 1926.5072 10412.0220 6897.9177 92.4375 -81817.8969 796.5513 0.0000 0.0000 24376.1425 -37316.3186 309.7752 -61692.4612 -37136.3120 310.2274 -16.5668 -1.6746 349111.2074 10.6897 10.7710 PRESSURE: 41580000 -149.542 -250.172 -186.382 -250.172 434.695 191.682 -186.382 191.682 -416.027 GPRESSURE: 41580000 -105.489 -275.366 -163.319 -211.465 379.613 158.399 -3.86933 318.764 -328.208 PRESSAVG: 41580000 7.24641 -30.8078 -8.74294 -30.8078 -45.0324 11.6855 -8.74294 11.6855 -21.3915 GPRESSAVG: 41580000 6.08576 -31.7239 -7.39339 -29.5741 -43.4552 11.4972 -7.26134 9.85146 -20.671 TIMING: 41580000 CPU: 28030.8, 0.00967867/step Wall: 28030.8, 0.00967867/step, 22.6373 hours remaining, 3926.648438 MB of memory 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 1920.8537 10434.5199 6857.3033 86.7618 -81538.6019 562.5831 0.0000 0.0000 24349.8309 -37326.7492 309.4408 -61676.5801 -37155.4928 309.8012 -43.6248 -18.0282 349227.9139 -19.7258 -19.3468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41580000 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 LDB: ============= START OF LOAD BALANCING ============== 28033.9 LDB: ============== END OF LOAD BALANCING =============== 28033.9 LDB: =============== DONE WITH MIGRATION ================ 28033.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28034.3 LDB: Largest compute 78 load 0.047505 is 14.5% of average load 0.328497 LDB: Average compute 0.012449 is 3.8% of average load 0.328497 LDB: TIME 28034.3 LOAD: AVG 0.328497 MAX 0.356105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28034.3 LOAD: AVG 0.328497 MAX 0.356105 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28034.3 LOAD: AVG 0.328497 MAX 0.348025 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28034.3 LDB: =============== DONE WITH MIGRATION ================ 28034.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41580500 -142.932 -419.666 -172.62 -419.666 580.73 -126.308 -172.62 -126.308 -109.886 GPRESSURE: 41580500 -75.6335 -294.843 -182.533 -426.89 532.412 73.7742 -144.522 -42.7324 -36.8551 PRESSAVG: 41580500 46.0781 -83.2623 2.84011 -83.2623 -35.3488 -39.8688 2.84011 -39.8688 24.9578 GPRESSAVG: 41580500 45.2687 -84.3588 1.97292 -83.1665 -35.9265 -40.3098 1.81223 -37.8377 26.5684 TIMING: 41580500 CPU: 28035.6, 0.00968469/step Wall: 28035.6, 0.00968468/step, 22.6501 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41580500 1929.7731 10549.2200 6834.2798 76.3794 -81247.5113 426.7952 0.0000 0.0000 24371.0961 -37059.9677 309.7111 -61431.0638 -36891.2652 310.3891 109.3040 139.9745 349502.5905 11.8957 11.9702 PRESSURE: 41581000 -21.9534 -130.338 -37.1998 -130.338 -221.303 83.0248 -37.1998 83.0248 312.009 GPRESSURE: 41581000 -100.182 -268.993 -14.035 0.747747 -211.216 119.773 -126.724 125.757 421.317 PRESSAVG: 41581000 59.9076 -50.4803 42.812 -50.4803 -2.99259 4.4977 42.812 4.4977 12.0415 GPRESSAVG: 41581000 60.1966 -51.7282 44.6628 -52.6594 -3.81671 2.73667 42.6563 4.33125 12.1445 TIMING: 41581000 CPU: 28040.4, 0.009655/step Wall: 28040.4, 0.009655/step, 22.5793 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41581000 1921.2412 10437.4462 6895.6322 87.3762 -81560.5192 655.6470 0.0000 0.0000 24430.4308 -37132.7456 310.4651 -61563.1764 -36960.3210 309.7661 22.9175 36.6398 349954.0315 22.9855 22.8415 PRESSURE: 41581500 199.244 79.4209 66.881 79.4209 -541.478 63.9866 66.881 63.9866 78.0526 GPRESSURE: 41581500 60.8368 201.965 116.052 -13.4281 -393.479 -89.212 448.116 163.63 160.788 PRESSAVG: 41581500 23.9476 -2.40551 -24.3668 -2.40551 -41.1975 2.55975 -24.3668 2.55975 -1.41205 GPRESSAVG: 41581500 24.0698 -4.09655 -23.5995 -3.33657 -40.7534 4.41982 -24.9987 2.64399 -1.18354 TIMING: 41581500 CPU: 28045.3, 0.00963758/step Wall: 28045.3, 0.00963758/step, 22.5372 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41581500 1879.1588 10469.5905 6928.0093 99.3634 -81425.6085 626.1300 0.0000 0.0000 24244.6963 -37178.6603 308.1048 -61423.3566 -37004.5823 309.8277 -88.0605 -57.2846 352157.2864 -6.2206 -5.9557 LDB: ============= START OF LOAD BALANCING ============== 28049.4 LDB: ============== END OF LOAD BALANCING =============== 28049.4 LDB: =============== DONE WITH MIGRATION ================ 28049.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28049.8 LDB: Largest compute 78 load 0.045637 is 13.8% of average load 0.331698 LDB: Average compute 0.012435 is 3.7% of average load 0.331698 LDB: TIME 28049.8 LOAD: AVG 0.331698 MAX 0.35796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28049.8 LOAD: AVG 0.331698 MAX 0.35796 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28049.8 LOAD: AVG 0.331698 MAX 0.351413 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28049.8 LDB: =============== DONE WITH MIGRATION ================ 28049.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41582000 375.341 -122.196 -191.856 -122.196 -134.965 -86.6752 -191.856 -86.6752 -571.274 GPRESSURE: 41582000 186.851 -107.962 -109.277 -84.0853 123.836 -252.642 -248.612 -60.3981 -501.771 PRESSAVG: 41582000 -20.3094 4.41311 -38.1706 4.41311 51.2622 41.4741 -38.1706 41.4741 -10.4769 GPRESSAVG: 41582000 -20.5264 6.94916 -38.9272 3.22496 51.6763 40.8171 -39.5981 41.334 -11.679 TIMING: 41582000 CPU: 28050.1, 0.0096666/step Wall: 28050.1, 0.00966659/step, 22.6037 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41582000 1960.2456 10476.9541 6908.5393 88.4874 -81567.2802 620.3297 0.0000 0.0000 24564.8636 -36947.8604 312.1735 -61512.7240 -36772.0196 310.4522 -110.2992 -63.6945 350227.2433 6.8253 6.4903 PRESSURE: 41582500 99.5918 428.711 328.07 428.711 -367.096 257.409 328.07 257.409 -106.909 GPRESSURE: 41582500 148.047 225.712 188.698 392.342 -317.155 299.404 260.465 287.137 -134.162 PRESSAVG: 41582500 26.1882 -14.7755 2.35601 -14.7755 -42.6047 -21.4586 2.35601 -21.4586 18.591 GPRESSAVG: 41582500 25.5842 -14.5052 1.43134 -15.3095 -43.1573 -22.988 3.35726 -20.3575 17.2173 TIMING: 41582500 CPU: 28054.9, 0.00964518/step Wall: 28054.9, 0.00964519/step, 22.5523 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41582500 1857.0046 10444.1279 6890.6479 95.6443 -81250.9350 508.0029 0.0000 0.0000 24414.6449 -37040.8623 310.2645 -61455.5072 -36860.6947 311.8996 -124.8046 -101.0902 350603.2164 0.7248 -0.1186 PRESSURE: 41583000 -217.286 428.331 -235.897 428.331 -457.922 -278.048 -235.897 -278.048 -731.333 GPRESSURE: 41583000 -205.065 231.217 -254.549 349.359 -539.767 -163.349 -241.051 -197.307 -567.489 PRESSAVG: 41583000 -2.58096 -21.3416 8.55616 -21.3416 -18.1093 -65.8038 8.55616 -65.8038 -15.4482 GPRESSAVG: 41583000 -1.78191 -22.9271 8.59737 -20.8896 -16.1941 -64.3307 9.30747 -63.5368 -15.1358 TIMING: 41583000 CPU: 28059.7, 0.00966108/step Wall: 28059.7, 0.00966108/step, 22.5881 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41583000 1920.3171 10436.7992 6896.7523 84.8079 -81443.9752 475.0311 0.0000 0.0000 24365.7751 -37264.4925 309.6434 -61630.2676 -37086.8797 310.2806 -468.8469 -437.4401 351535.6599 -12.0461 -11.0373 LDB: ============= START OF LOAD BALANCING ============== 28064.8 LDB: ============== END OF LOAD BALANCING =============== 28064.8 LDB: =============== DONE WITH MIGRATION ================ 28064.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28065.2 LDB: Largest compute 2465 load 0.045611 is 13.8% of average load 0.331262 LDB: Average compute 0.012466 is 3.8% of average load 0.331262 LDB: TIME 28065.2 LOAD: AVG 0.331262 MAX 0.353595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28065.2 LOAD: AVG 0.331262 MAX 0.353595 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28065.2 LOAD: AVG 0.331262 MAX 0.35009 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28065.2 LDB: =============== DONE WITH MIGRATION ================ 28065.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41583500 51.3378 142.292 226.128 142.292 110.269 -186.974 226.128 -186.974 226.139 GPRESSURE: 41583500 149.529 66.428 195.988 184.403 103.22 -231.225 130.308 -126.493 191.1 PRESSAVG: 41583500 -10.8586 -0.827322 6.29381 -0.827322 -30.5231 -17.528 6.29381 -17.528 -20.2369 GPRESSAVG: 41583500 -11.8521 -0.61131 5.99349 -2.66297 -32.1687 -18.2436 5.8043 -17.2801 -18.4445 TIMING: 41583500 CPU: 28064.5, 0.00958809/step Wall: 28064.5, 0.00958809/step, 22.4162 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41583500 1860.5378 10445.3975 6959.2732 89.0708 -81458.5004 553.2060 0.0000 0.0000 24212.5498 -37338.4653 307.6962 -61551.0151 -37175.1398 309.4132 129.2487 147.9496 349645.1350 -20.5395 -20.8218 PRESSURE: 41584000 434.041 -80.3881 19.2954 -80.3881 500.846 191.959 19.2954 191.959 268.356 GPRESSURE: 41584000 428.767 -30.5827 69.6201 -102.52 447.849 283.704 14.1114 347.013 322.009 PRESSAVG: 41584000 7.27444 -22.531 22.7184 -22.531 -39.901 -15.8855 22.7184 -15.8855 -17.5703 GPRESSAVG: 41584000 5.22998 -22.7037 22.0395 -23.1987 -40.218 -15.3855 24.4292 -16.0619 -18.8329 TIMING: 41584000 CPU: 28069.3, 0.00958287/step Wall: 28069.3, 0.00958287/step, 22.4026 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41584000 1850.5542 10286.7336 6919.9012 88.5721 -81639.3222 692.8062 0.0000 0.0000 24326.9716 -37473.7833 309.1503 -61800.7548 -37290.5183 309.7920 401.0812 399.5418 349891.7839 -16.7323 -17.9403 PRESSURE: 41584500 -350.855 -125.309 323.088 -125.309 163.157 158.988 323.088 158.988 -457.712 GPRESSURE: 41584500 -237.355 -95.1088 163.102 -92.1001 23.8253 17.3555 164.215 291.65 -391.168 PRESSAVG: 41584500 14.5845 -31.0642 61.8744 -31.0642 -22.6255 14.9502 61.8744 14.9502 18.5958 GPRESSAVG: 41584500 16.3116 -30.2637 61.3807 -28.5714 -24.8451 15.4025 60.9049 14.3747 18.1245 TIMING: 41584500 CPU: 28074.1, 0.00959758/step Wall: 28074.1, 0.00959758/step, 22.4357 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41584500 1833.2642 10462.5181 6881.8442 78.5955 -81549.9904 583.7833 0.0000 0.0000 24277.7153 -37432.2698 308.5244 -61709.9852 -37248.0195 309.3385 -215.1365 -201.5657 350603.8405 3.5183 3.1970 LDB: ============= START OF LOAD BALANCING ============== 28080.2 LDB: ============== END OF LOAD BALANCING =============== 28080.2 LDB: =============== DONE WITH MIGRATION ================ 28080.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28080.6 LDB: Largest compute 2466 load 0.042767 is 12.9% of average load 0.330368 LDB: Average compute 0.012467 is 3.8% of average load 0.330368 LDB: TIME 28080.6 LOAD: AVG 0.330368 MAX 0.357929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28080.6 LOAD: AVG 0.330368 MAX 0.357929 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28080.6 LOAD: AVG 0.330368 MAX 0.3498 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28080.6 LDB: =============== DONE WITH MIGRATION ================ 28080.6 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 511.652 342.737 -66.3399 342.737 280.881 -162.228 -66.3399 -162.228 -204.311 GPRESSURE: 41585000 425.424 109.96 -58.8302 347.508 234.081 -55.2735 -27.5797 -190.665 -17.2924 PRESSAVG: 41585000 -24.5702 0.745194 17.5852 0.745194 70.4141 2.25326 17.5852 2.25326 -21.4692 GPRESSAVG: 41585000 -24.399 1.35981 14.601 -0.0672568 71.0967 3.09174 20.3328 2.57457 -21.933 TIMING: 41585000 CPU: 28079, 0.00977195/step Wall: 28079, 0.00977195/step, 22.8419 hours remaining, 3926.648438 MB of memory 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 1898.4983 10499.1424 6903.5245 79.4991 -81563.3180 525.9362 0.0000 0.0000 24471.9197 -37184.7976 310.9923 -61656.7173 -37015.1973 309.5039 196.0738 214.0709 349713.0439 8.1249 8.2549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41585000 PRESSURE: 41585500 27.912 -57.1424 -331.357 -57.1424 -499.975 298.291 -331.357 298.291 502.483 GPRESSURE: 41585500 -73.1707 9.40364 -352.858 -38.0398 -382.235 261.886 -255.699 344.227 543.201 PRESSAVG: 41585500 -6.5222 5.15403 -9.53531 5.15403 19.6565 7.95297 -9.53531 7.95297 -0.28679 GPRESSAVG: 41585500 -4.99501 3.31213 -12.9633 5.09559 17.793 7.03066 -9.91024 9.32323 0.346997 TIMING: 41585500 CPU: 28083.8, 0.00955706/step Wall: 28083.8, 0.00955706/step, 22.3383 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41585500 1920.3537 10617.6056 6881.3383 82.5325 -81540.9265 589.6156 0.0000 0.0000 24538.1434 -36911.3374 311.8339 -61449.4808 -36745.4955 310.7281 10.1398 29.2651 349826.3725 4.2825 4.3817 PRESSURE: 41586000 -643.745 237.478 -16.1587 237.478 -353.323 -441.636 -16.1587 -441.636 -2.55216 GPRESSURE: 41586000 -414.844 334.187 -118.56 286.606 -503.516 -407.652 33.471 -349.012 -7.41787 PRESSAVG: 41586000 8.56484 -72.5298 42.8669 -72.5298 -33.7569 -11.6939 42.8669 -11.6939 -9.25658 GPRESSAVG: 41586000 9.03957 -72.8992 43.0393 -70.902 -34.813 -11.1235 40.527 -9.89433 -11.515 TIMING: 41586000 CPU: 28088.6, 0.00962484/step Wall: 28088.6, 0.00962484/step, 22.4954 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41586000 1906.1271 10382.0315 6899.2697 96.2067 -81215.6702 485.4238 0.0000 0.0000 24338.7037 -37107.9076 309.2994 -61446.6113 -36928.1495 310.9923 -333.2066 -308.5925 351442.4651 -11.4829 -12.4295 PRESSURE: 41586500 -215.166 31.5906 -14.7997 31.5906 -40.0602 24.7083 -14.7997 24.7083 -347.83 GPRESSURE: 41586500 -85.1084 3.17494 17.4569 -144.661 -142.992 -162.818 -302.006 -56.8227 -255.695 PRESSAVG: 41586500 -10.9833 10.9298 -13.133 10.9298 9.06178 58.2095 -13.133 58.2095 -11.9787 GPRESSAVG: 41586500 -10.5668 9.87823 -13.4763 10.6923 8.4333 56.342 -13.4332 57.5391 -13.541 TIMING: 41586500 CPU: 28093.4, 0.00962979/step Wall: 28093.4, 0.00962979/step, 22.5056 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41586500 1923.0839 10415.2838 6872.4017 92.5704 -80862.0059 268.4166 0.0000 0.0000 24340.2882 -36949.9613 309.3195 -61290.2495 -36768.5251 309.5765 -201.0190 -161.2649 351246.2554 -4.6334 -5.2248 LDB: ============= START OF LOAD BALANCING ============== 28095.6 LDB: ============== END OF LOAD BALANCING =============== 28095.6 LDB: =============== DONE WITH MIGRATION ================ 28095.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28096 LDB: Largest compute 2466 load 0.045787 is 13.9% of average load 0.330518 LDB: Average compute 0.012454 is 3.8% of average load 0.330518 LDB: TIME 28096 LOAD: AVG 0.330518 MAX 0.356377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28096 LOAD: AVG 0.330518 MAX 0.356377 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28096 LOAD: AVG 0.330518 MAX 0.350021 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28096 LDB: =============== DONE WITH MIGRATION ================ 28096 Info: useSync: 1 useProxySync: 0 PRESSURE: 41587000 439.938 -210.029 -508.454 -210.029 509.853 75.7432 -508.454 75.7432 -39.9546 GPRESSURE: 41587000 439.147 -93.7438 -320.803 -142.68 591.964 126.585 -413.238 -71.9337 -4.81551 PRESSAVG: 41587000 -3.37347 12.6746 49.632 12.6746 -33.705 97.1155 49.632 97.1155 8.32345 GPRESSAVG: 41587000 -2.9787 13.3175 50.471 14.0131 -32.003 95.4959 47.4939 98.6991 6.90259 TIMING: 41587000 CPU: 28098.3, 0.00970136/step Wall: 28098.3, 0.00970136/step, 22.6715 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41587000 1849.6122 10470.3379 6874.0528 83.7550 -81345.8717 823.7488 0.0000 0.0000 24180.4153 -37063.9497 307.2879 -61244.3651 -36890.4072 310.2751 303.2790 342.0982 350985.0031 -9.5850 -9.3597 PRESSURE: 41587500 333.606 -296.888 -55.2371 -296.888 216.185 185.09 -55.2371 185.09 -307.29 GPRESSURE: 41587500 251.657 -296.242 -63.3615 -41.7182 263.915 245.825 -55.8005 121.497 -193.74 PRESSAVG: 41587500 44.9333 15.8069 38.0248 15.8069 -25.5612 36.4982 38.0248 36.4982 3.81624 GPRESSAVG: 41587500 45.0565 15.3999 38.1777 15.5123 -26.3115 36.9098 39.9399 32.5779 3.92598 TIMING: 41587500 CPU: 28103.1, 0.00959868/step Wall: 28103.1, 0.00959868/step, 22.4303 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41587500 1919.0575 10331.1997 6926.5844 80.7409 -81819.0447 726.9885 0.0000 0.0000 24513.0650 -37321.4088 311.5152 -61834.4738 -37140.7204 309.5385 80.8336 107.2776 348732.2173 7.7294 7.5570 PRESSURE: 41588000 161.626 -29.9818 15.9499 -29.9818 -36.4594 291.26 15.9499 291.26 -508.272 GPRESSURE: 41588000 59.3403 153.231 67.5988 118.832 18.9116 159.421 103.003 302.033 -344.616 PRESSAVG: 41588000 19.8691 -27.2537 -9.86214 -27.2537 2.21085 18.4979 -9.86214 18.4979 -0.271844 GPRESSAVG: 41588000 19.8353 -25.2529 -9.73654 -27.544 0.989914 17.3145 -10.5395 18.8348 -0.336306 TIMING: 41588000 CPU: 28107.9, 0.00964943/step Wall: 28107.9, 0.00964943/step, 22.5475 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41588000 1925.6823 10442.8742 6911.1727 85.6812 -81664.0602 762.4639 0.0000 0.0000 24268.5046 -37267.6813 308.4073 -61536.1860 -37090.7078 309.1437 -127.7018 -88.7881 350532.6289 7.2694 6.8296 LDB: ============= START OF LOAD BALANCING ============== 28111 LDB: ============== END OF LOAD BALANCING =============== 28111 LDB: =============== DONE WITH MIGRATION ================ 28111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28111.4 LDB: Largest compute 2552 load 0.040803 is 12.3% of average load 0.331443 LDB: Average compute 0.012482 is 3.8% of average load 0.331443 LDB: TIME 28111.4 LOAD: AVG 0.331443 MAX 0.363391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28111.4 LOAD: AVG 0.331443 MAX 0.363391 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28111.4 LOAD: AVG 0.331443 MAX 0.347409 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28111.4 LDB: =============== DONE WITH MIGRATION ================ 28111.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41588500 -490.8 -336.469 3.21292 -336.469 -154.716 35.3113 3.21292 35.3113 -225.633 GPRESSURE: 41588500 -347.695 -259.057 -63.5149 -386.966 -339.198 -10.9463 64.6887 -43.7042 -143.417 PRESSAVG: 41588500 -1.89909 -3.30725 -11.3349 -3.30725 -15.8924 16.1769 -11.3349 16.1769 -4.00506 GPRESSAVG: 41588500 -3.09365 -4.00071 -10.9154 -3.54658 -15.2916 16.6527 -10.503 13.4778 -5.24516 TIMING: 41588500 CPU: 28112.7, 0.0096611/step Wall: 28112.7, 0.00966109/step, 22.5734 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41588500 1911.7807 10351.8394 6873.4001 94.7047 -81283.3101 560.3095 0.0000 0.0000 24415.5373 -37075.7385 310.2758 -61491.2758 -36892.8042 309.3076 -290.3831 -276.7700 350481.7949 -7.2655 -7.8768 PRESSURE: 41589000 178.429 233.605 31.3037 233.605 230.998 43.832 31.3037 43.832 73.464 GPRESSURE: 41589000 239.067 73.0399 -130.53 187.059 164.293 14.9368 38.9617 171.921 93.4867 PRESSAVG: 41589000 77.669 -28.8452 31.7834 -28.8452 -34.5637 21.6264 31.7834 21.6264 -4.3026 GPRESSAVG: 41589000 76.4373 -28.9449 31.9427 -29.946 -36.8073 22.1768 32.571 22.5783 -4.47563 TIMING: 41589000 CPU: 28117.6, 0.00976982/step Wall: 28117.6, 0.00976983/step, 22.8261 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41589000 1909.0338 10426.4257 6922.6093 98.6837 -81372.8242 689.6985 0.0000 0.0000 24592.0594 -36734.3139 312.5191 -61326.3733 -36546.4113 310.7923 160.9635 165.6155 349403.0582 12.9342 11.7182 PRESSURE: 41589500 -92.6425 22.4212 -95.9802 22.4212 -283.984 -50.2226 -95.9802 -50.2226 -313.247 GPRESSURE: 41589500 -225.028 -53.8187 17.2933 59.227 -94.8473 150.111 -58.3707 -47.966 -262.212 PRESSAVG: 41589500 40.2529 -51.4666 -44.1033 -51.4666 -25.1717 42.8572 -44.1033 42.8572 -39.2403 GPRESSAVG: 41589500 41.8678 -52.7379 -43.1438 -51.7522 -26.8538 42.6866 -42.4261 42.7296 -39.5042 TIMING: 41589500 CPU: 28122.4, 0.00964329/step Wall: 28122.4, 0.00964329/step, 22.5291 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41589500 1879.5050 10377.5306 6917.4291 98.4518 -81453.2341 655.8749 0.0000 0.0000 24258.5415 -37265.9013 308.2807 -61524.4427 -37092.5994 309.9905 -229.9578 -194.0291 350970.4741 -8.0531 -8.1634 LDB: ============= START OF LOAD BALANCING ============== 28126.6 LDB: ============== END OF LOAD BALANCING =============== 28126.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28126.6 LDB: ============= START OF LOAD BALANCING ============== 28127 LDB: Largest compute 77 load 0.041790 is 12.6% of average load 0.331383 LDB: Average compute 0.012478 is 3.8% of average load 0.331383 LDB: TIME 28127 LOAD: AVG 0.331383 MAX 0.353823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28127 LOAD: AVG 0.331383 MAX 0.353823 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28127 LOAD: AVG 0.331383 MAX 0.350987 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28127 LDB: =============== DONE WITH MIGRATION ================ 28127 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 -103.873 -9.44866 178.422 -9.44866 11.2979 -67.7871 178.422 -67.7871 0.939052 GPRESSURE: 41590000 -89.3805 -4.48492 111.723 160.011 83.231 -130.344 36.4774 26.5187 -34.7369 PRESSAVG: 41590000 29.6395 15.7901 -47.7594 15.7901 25.5286 40.1978 -47.7594 40.1978 12.1714 GPRESSAVG: 41590000 28.6135 14.283 -47.1818 17.4349 24.9055 39.8764 -49.2553 38.5282 12.5209 TIMING: 41590000 CPU: 28127.3, 0.00977411/step Wall: 28127.3, 0.00977411/step, 22.8334 hours remaining, 3926.648438 MB of memory 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 1829.9579 10413.7848 6915.6313 105.9422 -81402.4266 610.2448 0.0000 0.0000 24645.6431 -36881.2226 313.2000 -61526.8656 -36695.6917 309.5035 -30.5452 -13.6288 350627.3230 22.4465 22.0133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41590000 PRESSURE: 41590500 -673.976 -32.3254 -106.649 -32.3254 -422.652 -146.418 -106.649 -146.418 -26.9708 GPRESSURE: 41590500 -605.712 78.7337 -84.2734 45.8637 -416.33 -179.634 -149.081 -236.646 -88.6286 PRESSAVG: 41590500 -12.1101 -9.54067 -16.9198 -9.54067 38.9826 48.9804 -16.9198 48.9804 -42.3928 GPRESSAVG: 41590500 -11.4576 -8.51797 -16.9783 -10.8935 37.3796 49.4766 -15.8378 49.7977 -43.0374 TIMING: 41590500 CPU: 28132.1, 0.00965907/step Wall: 28132.1, 0.00965906/step, 22.5633 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41590500 1941.8278 10345.6113 6873.8110 86.6442 -81382.9138 501.5505 0.0000 0.0000 24461.3833 -37172.0858 310.8584 -61633.4692 -36995.2852 310.6336 -374.5327 -370.2237 349723.6786 -5.1734 -5.7051 PRESSURE: 41591000 -882.275 266.47 -272.802 266.47 -339.904 -113.542 -272.802 -113.542 -223.775 GPRESSURE: 41591000 -786.043 259.935 -192.481 178.929 -368.953 -43.1501 -433.881 -108.849 -237.563 PRESSAVG: 41591000 12.7085 20.9348 -2.66786 20.9348 53.1485 -0.172659 -2.66786 -0.172659 -19.812 GPRESSAVG: 41591000 12.6605 21.6816 -3.99114 23.5762 54.8316 0.326745 -2.90803 -0.253321 -18.7995 TIMING: 41591000 CPU: 28136.9, 0.0095937/step Wall: 28136.9, 0.0095937/step, 22.4093 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41591000 1933.5617 10536.7797 6906.4315 89.6266 -81519.5762 661.9640 0.0000 0.0000 24324.5596 -37066.6531 309.1197 -61391.2127 -36890.3831 309.6421 -481.9844 -464.1863 351704.3745 15.3483 16.2309 LDB: ============= START OF LOAD BALANCING ============== 28142 LDB: ============== END OF LOAD BALANCING =============== 28142 LDB: =============== DONE WITH MIGRATION ================ 28142 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28142.4 LDB: Largest compute 2466 load 0.043430 is 13.2% of average load 0.329385 LDB: Average compute 0.012441 is 3.8% of average load 0.329385 LDB: TIME 28142.4 LOAD: AVG 0.329385 MAX 0.353428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28142.4 LOAD: AVG 0.329385 MAX 0.353428 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28142.4 LOAD: AVG 0.329385 MAX 0.348704 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28142.4 LDB: =============== DONE WITH MIGRATION ================ 28142.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41591500 89.1492 -284.447 -169.657 -284.447 862.289 231.235 -169.657 231.235 -258.27 GPRESSURE: 41591500 -10.718 -343.935 -176.395 -286.509 788.887 159.32 118.617 186.318 -72.9786 PRESSAVG: 41591500 29.2692 3.77891 4.94196 3.77891 35.1693 -14.0541 4.94196 -14.0541 1.52277 GPRESSAVG: 41591500 28.8926 5.24387 5.93592 2.70089 35.0703 -14.5397 3.87331 -14.0828 2.57499 TIMING: 41591500 CPU: 28141.8, 0.0097131/step Wall: 28141.8, 0.0097131/step, 22.6868 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41591500 1875.1868 10499.3121 6876.6933 89.8789 -81885.4277 921.2274 0.0000 0.0000 24440.3032 -37182.8259 310.5906 -61623.1291 -37020.5020 309.6943 231.0563 235.0636 350860.1795 21.9871 22.1793 PRESSURE: 41592000 156.876 -262.772 -196.345 -262.772 -624.97 -240.105 -196.345 -240.105 125.618 GPRESSURE: 41592000 148.828 -94.2536 -39.5459 -235.13 -464.529 -444.399 -51.8683 -124.713 70.6569 PRESSAVG: 41592000 -35.6657 82.3733 -31.1165 82.3733 66.9533 -9.18783 -31.1165 -9.18783 -3.98327 GPRESSAVG: 41592000 -35.1077 82.2232 -29.7004 82.3713 67.854 -10.9152 -32.9017 -8.27454 -4.11581 TIMING: 41592000 CPU: 28146.6, 0.00956675/step Wall: 28146.6, 0.00956675/step, 22.3437 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41592000 1890.7584 10305.9882 6860.5234 88.1749 -81619.1195 777.0969 0.0000 0.0000 24426.2910 -37270.2867 310.4125 -61696.5777 -37096.8755 309.7084 -114.1585 -81.6817 349319.7513 9.1014 9.5435 PRESSURE: 41592500 -365.866 176.75 76.6518 176.75 153.533 -201.273 76.6518 -201.273 -123.928 GPRESSURE: 41592500 -277.975 162.371 101.341 154.358 164.602 -222.343 -3.05109 -208.932 -176.708 PRESSAVG: 41592500 -61.3113 27.6696 -4.69962 27.6696 87.4585 -25.4267 -4.69962 -25.4267 20.7504 GPRESSAVG: 41592500 -61.5997 25.1405 -6.54006 26.603 89.2688 -24.538 -5.39671 -27.2279 19.5891 TIMING: 41592500 CPU: 28151.4, 0.00959907/step Wall: 28151.4, 0.00959907/step, 22.4178 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41592500 1879.3809 10498.8017 6924.5815 84.5598 -81447.3811 647.3494 0.0000 0.0000 24480.6622 -36932.0458 311.1034 -61412.7079 -36754.9626 310.3655 -112.0871 -96.6934 351338.1668 15.6325 15.7527 LDB: ============= START OF LOAD BALANCING ============== 28157.4 LDB: ============== END OF LOAD BALANCING =============== 28157.4 LDB: =============== DONE WITH MIGRATION ================ 28157.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28157.8 LDB: Largest compute 2577 load 0.042480 is 12.8% of average load 0.331051 LDB: Average compute 0.012425 is 3.8% of average load 0.331051 LDB: TIME 28157.8 LOAD: AVG 0.331051 MAX 0.359129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28157.8 LOAD: AVG 0.331051 MAX 0.359129 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28157.8 LOAD: AVG 0.331051 MAX 0.349242 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28157.8 LDB: =============== DONE WITH MIGRATION ================ 28157.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41593000 117.261 -169.111 73.7234 -169.111 -390.219 -244.676 73.7234 -244.676 -165.436 GPRESSURE: 41593000 131.981 -51.3943 103.578 -245.387 -397.367 -373.053 103.976 -20.0626 -87.8307 PRESSAVG: 41593000 -78.5923 86.6829 -39.7896 86.6829 55.3775 13.0432 -39.7896 13.0432 -0.0693656 GPRESSAVG: 41593000 -77.219 89.6064 -39.3715 88.519 56.0892 12.943 -40.2907 12.2629 0.049506 TIMING: 41593000 CPU: 28156.2, 0.00960267/step Wall: 28156.2, 0.00960267/step, 22.4249 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41593000 1877.6817 10488.9431 6882.6176 88.6094 -81528.3710 737.5518 0.0000 0.0000 24472.4084 -36980.5592 310.9986 -61452.9676 -36804.9504 311.0781 -146.1312 -117.7390 350888.7241 -7.7614 -7.0268 PRESSURE: 41593500 -128.466 -73.99 307.52 -73.99 299.831 101.938 307.52 101.938 14.6511 GPRESSURE: 41593500 -7.62091 -94.4205 385.092 -64.1154 252.03 146.578 218.158 108.854 -23.6059 PRESSAVG: 41593500 16.6307 -28.1419 43.1771 -28.1419 22.721 0.157903 43.1771 0.157903 -2.74633 GPRESSAVG: 41593500 14.7557 -29.1699 43.94 -28.5177 20.8693 -0.332553 42.2278 -2.58105 -2.01609 TIMING: 41593500 CPU: 28161, 0.00954726/step Wall: 28161, 0.00954726/step, 22.2942 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41593500 1926.2978 10511.1298 6865.7413 103.2124 -81265.6937 637.4979 0.0000 0.0000 24413.6147 -36808.1997 310.2514 -61221.8145 -36638.8539 311.4795 62.0054 73.6012 351191.4376 12.2018 11.2030 PRESSURE: 41594000 -429.808 -4.90412 -154.464 -4.90412 119.22 200.534 -154.464 200.534 307.399 GPRESSURE: 41594000 -281.39 25.9174 -220.441 -64.7496 120.234 216.27 -110.842 257.908 236.565 PRESSAVG: 41594000 -46.5144 -6.82253 -24.2612 -6.82253 -6.91696 -51.9524 -24.2612 -51.9524 -31.4081 GPRESSAVG: 41594000 -46.523 -6.58265 -26.4735 -7.66517 -6.49629 -51.5032 -22.3109 -52.2122 -30.9484 TIMING: 41594000 CPU: 28165.8, 0.00959216/step Wall: 28165.8, 0.00959216/step, 22.3977 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41594000 1930.6720 10381.1267 6896.9211 80.8592 -81600.3736 688.1626 0.0000 0.0000 24543.9508 -37078.6812 311.9077 -61622.6320 -36906.0522 310.8331 -1.0629 25.1362 349837.7171 -28.2798 -27.9893 PRESSURE: 41594500 -827.806 -158.106 -124.947 -158.106 -617.921 14.3746 -124.947 14.3746 -231.908 GPRESSURE: 41594500 -745.711 -350.219 -113.054 -63.91 -528.864 -2.83766 -111.351 100.651 -265.883 PRESSAVG: 41594500 -5.28366 -48.591 4.35754 -48.591 56.5453 7.29398 4.35754 7.29398 4.96306 GPRESSAVG: 41594500 -7.72407 -47.8548 3.73978 -49.9301 57.0335 5.62183 5.68206 8.60812 6.07007 TIMING: 41594500 CPU: 28170.5, 0.00952837/step Wall: 28170.5, 0.00952837/step, 22.2474 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41594500 1884.9478 10482.9128 6895.8067 90.9982 -81320.0282 610.7760 0.0000 0.0000 24087.3070 -37267.2796 306.1046 -61354.5866 -37090.5314 309.8586 -559.2115 -513.4863 350596.9827 18.7416 18.4598 LDB: ============= START OF LOAD BALANCING ============== 28172.7 LDB: ============== END OF LOAD BALANCING =============== 28172.7 LDB: =============== DONE WITH MIGRATION ================ 28172.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28173.1 LDB: Largest compute 2465 load 0.043900 is 13.3% of average load 0.330169 LDB: Average compute 0.012467 is 3.8% of average load 0.330169 LDB: TIME 28173.1 LOAD: AVG 0.330169 MAX 0.35441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28173.1 LOAD: AVG 0.330169 MAX 0.35441 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28173.1 LOAD: AVG 0.330169 MAX 0.347782 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28173.1 LDB: =============== DONE WITH MIGRATION ================ 28173.1 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 360.475 237.565 -142.195 237.565 -77.8238 141.846 -142.195 141.846 -132.993 GPRESSURE: 41595000 286.211 197.51 -135.036 120.891 -136.922 316.022 -277.235 131.76 -3.09305 PRESSAVG: 41595000 30.2224 -10.9247 1.67428 -10.9247 49.4627 -36.3162 1.67428 -36.3162 -26.8988 GPRESSAVG: 41595000 30.0967 -9.11074 3.86076 -12.357 49.3398 -35.8871 1.28451 -37.1347 -26.8731 TIMING: 41595000 CPU: 28175.3, 0.00955591/step Wall: 28175.3, 0.00955591/step, 22.3104 hours remaining, 3926.648438 MB of memory 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 1903.1880 10427.7187 6901.7528 85.2325 -81154.6901 332.5750 0.0000 0.0000 24230.5048 -37273.7183 307.9244 -61504.2231 -37092.9294 308.4926 49.8861 48.7320 350495.4509 17.5955 17.5211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41595000 PRESSURE: 41595500 339.647 141.089 131.637 141.089 -96.0588 283.791 131.637 283.791 278.144 GPRESSURE: 41595500 367.12 -23.6106 -85.7124 224.282 93.4193 64.4452 93.3401 268.849 158.666 PRESSAVG: 41595500 -10.0479 45.3805 20.5104 45.3805 -28.1756 -2.38211 20.5104 -2.38211 5.27365 GPRESSAVG: 41595500 -7.19879 43.9995 21.4385 44.1032 -27.9242 -3.01189 20.4382 -1.53791 3.62333 TIMING: 41595500 CPU: 28180.1, 0.00957032/step Wall: 28180.1, 0.00957032/step, 22.3427 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41595500 1856.5060 10452.0696 6955.4993 89.0521 -81641.1968 717.2758 0.0000 0.0000 24499.8753 -37070.9187 311.3476 -61570.7939 -36885.9867 309.0997 173.9108 206.4016 349204.6228 -10.9833 -10.4999 PRESSURE: 41596000 4.00346 239.053 383.895 239.053 -557.703 14.5146 383.895 14.5146 -535.009 GPRESSURE: 41596000 97.58 248.451 270.296 136.267 -544.977 -51.611 302.997 -126.539 -633.041 PRESSAVG: 41596000 8.90075 11.5317 38.3589 11.5317 1.37223 -17.9784 38.3589 -17.9784 38.9314 GPRESSAVG: 41596000 11.3943 12.7317 37.7019 11.3582 1.57756 -18.5924 39.2343 -19.6794 39.4397 TIMING: 41596000 CPU: 28184.9, 0.00961639/step Wall: 28184.9, 0.00961639/step, 22.4489 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41596000 1903.7569 10495.5595 6982.7874 74.7856 -81154.5736 397.5258 0.0000 0.0000 24388.4604 -36911.6981 309.9317 -61300.1585 -36732.6362 310.4522 -362.9028 -360.1458 350980.6023 16.4015 17.4705 LDB: ============= START OF LOAD BALANCING ============== 28188 LDB: ============== END OF LOAD BALANCING =============== 28188 LDB: =============== DONE WITH MIGRATION ================ 28188 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28188.4 LDB: Largest compute 2577 load 0.043874 is 13.3% of average load 0.330932 LDB: Average compute 0.012489 is 3.8% of average load 0.330932 LDB: TIME 28188.4 LOAD: AVG 0.330932 MAX 0.353941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28188.4 LOAD: AVG 0.330932 MAX 0.353941 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28188.4 LOAD: AVG 0.330932 MAX 0.349159 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28188.4 LDB: =============== DONE WITH MIGRATION ================ 28188.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41596500 -188.194 -33.2671 -85.8729 -33.2671 -719.178 126.375 -85.8729 126.375 -547.112 GPRESSURE: 41596500 -199.74 -3.33971 -81.8667 18.5089 -643.076 43.9881 145.119 112.954 -569.212 PRESSAVG: 41596500 -44.6134 60.625 27.8215 60.625 13.9835 5.76283 27.8215 5.76283 22.3856 GPRESSAVG: 41596500 -46.9932 59.2042 29.1405 61.1178 14.2802 5.36405 26.575 8.8079 24.4308 TIMING: 41596500 CPU: 28189.7, 0.00966761/step Wall: 28189.7, 0.00966761/step, 22.5672 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41596500 1925.3723 10341.5829 6910.8369 90.8180 -81344.8942 361.4381 0.0000 0.0000 24485.5707 -37229.2754 311.1658 -61714.8460 -37042.5293 309.5629 -484.8281 -470.6758 350059.2324 -2.7481 -2.7608 PRESSURE: 41597000 -87.9643 -369.175 -101.369 -369.175 226.618 265.189 -101.369 265.189 -239 GPRESSURE: 41597000 -171.547 -328.965 -160.812 -178.427 268.782 383.253 -53.1511 23.3947 -137.641 PRESSAVG: 41597000 -12.8328 -2.64999 -9.27151 -2.64999 31.7832 -45.1696 -9.27151 -45.1696 -26.5467 GPRESSAVG: 41597000 -12.352 -3.39963 -10.2746 -4.02629 30.9093 -44.9871 -9.29318 -46.757 -27.3844 TIMING: 41597000 CPU: 28194.6, 0.00965315/step Wall: 28194.6, 0.00965315/step, 22.5321 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41597000 1893.9057 10352.1041 6909.0756 81.3151 -81421.2420 605.6840 0.0000 0.0000 24491.9539 -37087.2036 311.2469 -61579.1575 -36911.0890 309.9892 -33.4488 -13.4686 351067.2854 -2.5321 -2.9424 PRESSURE: 41597500 -51.2832 125.663 23.0193 125.663 195.317 38.1849 23.0193 38.1849 -56.5722 GPRESSURE: 41597500 119.766 115.151 -30.6265 288.848 112.76 175.423 168.946 95.8368 -61.8128 PRESSAVG: 41597500 5.012 -6.26021 -5.21459 -6.26021 -24.8585 11.1771 -5.21459 11.1771 -0.392777 GPRESSAVG: 41597500 5.84293 -5.55561 -5.25938 -7.14418 -23.3319 9.94372 -5.30396 10.2294 -2.1263 TIMING: 41597500 CPU: 28199.4, 0.00961219/step Wall: 28199.4, 0.00961219/step, 22.4351 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41597500 1921.5873 10253.7318 6895.5432 74.3903 -81642.7913 727.3541 0.0000 0.0000 24304.7152 -37465.4694 308.8675 -61770.1846 -37296.1394 308.5907 29.1538 56.9044 349740.5069 -6.7464 -6.5384 LDB: ============= START OF LOAD BALANCING ============== 28203.5 LDB: ============== END OF LOAD BALANCING =============== 28203.5 LDB: =============== DONE WITH MIGRATION ================ 28203.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28203.9 LDB: Largest compute 2465 load 0.041175 is 12.5% of average load 0.330630 LDB: Average compute 0.012467 is 3.8% of average load 0.330630 LDB: TIME 28203.9 LOAD: AVG 0.33063 MAX 0.363368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28203.9 LOAD: AVG 0.33063 MAX 0.363368 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28203.9 LOAD: AVG 0.33063 MAX 0.349944 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28203.9 LDB: =============== DONE WITH MIGRATION ================ 28203.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41598000 71.5998 255.984 174.31 255.984 128.731 247.365 174.31 247.365 -32.7895 GPRESSURE: 41598000 52.6497 174.263 213.468 399.82 193.413 354.089 156.189 225.276 -48.9629 PRESSAVG: 41598000 48.0953 37.575 -16.2538 37.575 -63.7896 -16.3181 -16.2538 -16.3181 -5.11939 GPRESSAVG: 41598000 47.4407 39.1205 -15.3353 38.9315 -64.6812 -15.3759 -15.397 -15.9945 -3.50452 TIMING: 41598000 CPU: 28204.2, 0.00966269/step Wall: 28204.2, 0.00966269/step, 22.5516 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41598000 1908.6861 10371.9066 6906.1227 85.7825 -81588.3324 711.6509 0.0000 0.0000 24442.0113 -37162.1725 310.6123 -61604.1837 -36987.4359 308.6417 55.8471 65.6999 349498.5316 -6.9379 -6.9150 PRESSURE: 41598500 -244.506 146.511 13.089 146.511 463.589 -92.3404 13.089 -92.3404 -861.431 GPRESSURE: 41598500 -133.866 174.113 -102.3 9.45204 471.33 -118.526 73.1352 -108.208 -864.241 PRESSAVG: 41598500 43.2737 -8.87136 15.8199 -8.87136 60.9917 -41.6514 15.8199 -41.6514 -7.64726 GPRESSAVG: 41598500 44.713 -9.19777 14.5823 -8.16365 60.9164 -42.3056 16.6799 -42.026 -10.4116 TIMING: 41598500 CPU: 28209, 0.00961968/step Wall: 28209, 0.00961968/step, 22.4499 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41598500 1846.1425 10454.0987 6891.0914 89.7033 -81561.6658 556.8116 0.0000 0.0000 24456.5378 -37267.2804 310.7969 -61723.8182 -37086.2924 310.3616 -214.1160 -175.5923 348798.7083 32.2061 31.7392 PRESSURE: 41599000 446.628 -95.3631 244.777 -95.3631 -91.2667 -4.74563 244.777 -4.74563 449.653 GPRESSURE: 41599000 362.208 -305.781 122.786 -90.5948 15.8973 -16.4002 384.47 -18.2979 505.233 PRESSAVG: 41599000 -43.2147 42.9476 -31.213 42.9476 -23.9943 -44.5745 -31.213 -44.5745 12.0374 GPRESSAVG: 41599000 -45.4341 42.9979 -32.6399 43.3605 -23.136 -44.3465 -31.4587 -43.5833 12.4067 TIMING: 41599000 CPU: 28213.8, 0.00953853/step Wall: 28213.8, 0.00953853/step, 22.2592 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41599000 1865.9235 10364.2145 6922.8242 87.2480 -81635.5463 929.9140 0.0000 0.0000 24344.9110 -37120.5111 309.3783 -61465.4221 -36938.9300 308.7388 268.3380 294.4462 351735.3089 -18.3905 -18.7211 LDB: ============= START OF LOAD BALANCING ============== 28218.8 LDB: ============== END OF LOAD BALANCING =============== 28218.8 LDB: =============== DONE WITH MIGRATION ================ 28218.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28219.2 LDB: Largest compute 2463 load 0.043291 is 13.1% of average load 0.330967 LDB: Average compute 0.012443 is 3.8% of average load 0.330967 LDB: TIME 28219.2 LOAD: AVG 0.330967 MAX 0.358206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28219.2 LOAD: AVG 0.330967 MAX 0.358206 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28219.2 LOAD: AVG 0.330967 MAX 0.350634 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28219.2 LDB: =============== DONE WITH MIGRATION ================ 28219.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41599500 246.791 -27.5549 -594.291 -27.5549 -3.61758 -294.273 -594.291 -294.273 -18.5515 GPRESSURE: 41599500 293.612 -236.366 -510.093 74.8397 110.886 -242.165 -510.085 -124.814 -89.763 PRESSAVG: 41599500 -6.84953 54.9973 31.88 54.9973 31.7027 -20.1358 31.88 -20.1358 -14.6554 GPRESSAVG: 41599500 -5.17221 54.7873 34.0467 54.9701 31.1618 -18.6058 31.2284 -21.2213 -13.9936 TIMING: 41599500 CPU: 28218.6, 0.00961743/step Wall: 28218.6, 0.00961742/step, 22.442 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41599500 1908.3676 10380.5279 6873.1579 96.8646 -81411.5083 662.3789 0.0000 0.0000 24324.2943 -37165.9172 309.1163 -61490.2115 -36989.3286 308.8015 74.8741 104.9115 350628.1326 3.3993 3.9987 WRITING COORDINATES TO DCD FILE AT STEP 41600000 WRITING COORDINATES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41600000 342.736 -29.7554 52.6664 -29.7554 233.677 -115.575 52.6664 -115.575 -76.4305 GPRESSURE: 41600000 285.805 125.852 86.8827 49.2086 272.518 -117.562 183.966 -97.9306 -20.5214 PRESSAVG: 41600000 19.8304 22.4307 35.1731 22.4307 -19.8521 -40.1025 35.1731 -40.1025 4.67431 GPRESSAVG: 41600000 19.9507 24.215 36.0891 21.1031 -18.704 -40.1918 35.4107 -38.4333 2.2204 TIMING: 41600000 CPU: 28223.4, 0.00963987/step Wall: 28223.4, 0.00963987/step, 22.493 hours remaining, 3926.648438 MB of memory 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 1929.7076 10394.5630 6837.1385 99.9187 -81502.2331 919.4785 0.0000 0.0000 24473.1532 -36848.2736 311.0080 -61321.4268 -36672.2505 310.0885 166.6607 179.2674 351102.6330 1.5509 1.1557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41600000 WRITING VELOCITIES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41600500 -165.643 439.933 -235.309 439.933 -178.087 162.879 -235.309 162.879 411.889 GPRESSURE: 41600500 22.9233 386.302 -213.778 402.718 -240.631 304.664 -251.838 101.243 347.621 PRESSAVG: 41600500 -19.8915 41.2035 12.2452 41.2035 6.0629 -25.3119 12.2452 -25.3119 30.9733 GPRESSAVG: 41600500 -18.8763 39.3085 12.7443 42.2007 4.08057 -23.6643 11.9287 -26.4448 32.1679 TIMING: 41600500 CPU: 28228.2, 0.0096179/step Wall: 28228.2, 0.0096179/step, 22.4404 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41600500 1883.2158 10514.0373 6920.4989 100.3696 -81225.8411 710.6936 0.0000 0.0000 24540.2109 -36556.8150 311.8602 -61097.0259 -36377.3563 311.7424 22.7194 43.3047 352280.4603 5.7149 5.7907 LDB: ============= START OF LOAD BALANCING ============== 28234.3 LDB: ============== END OF LOAD BALANCING =============== 28234.3 LDB: =============== DONE WITH MIGRATION ================ 28234.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28234.6 LDB: Largest compute 2463 load 0.045388 is 13.8% of average load 0.330064 LDB: Average compute 0.012449 is 3.8% of average load 0.330064 LDB: TIME 28234.6 LOAD: AVG 0.330064 MAX 0.361162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28234.6 LOAD: AVG 0.330064 MAX 0.361162 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28234.6 LOAD: AVG 0.330064 MAX 0.349614 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28234.6 LDB: =============== DONE WITH MIGRATION ================ 28234.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41601000 -241.785 -17.2194 163.435 -17.2194 -472.481 64.1126 163.435 64.1126 -330.631 GPRESSURE: 41601000 74.7941 -34.455 117.284 -134.16 -565.088 54.309 172.476 101.341 -405.606 PRESSAVG: 41601000 29.8014 40.3788 -15.081 40.3788 21.48 17.8139 -15.081 17.8139 18.3168 GPRESSAVG: 41601000 29.7465 37.9933 -15.5321 38.959 23.0696 17.327 -13.5105 20.2744 17.805 TIMING: 41601000 CPU: 28233, 0.00968475/step Wall: 28233, 0.00968475/step, 22.5951 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41601000 1951.1698 10398.8655 6964.1073 92.0779 -81437.0695 643.1984 0.0000 0.0000 24554.2270 -36833.4236 312.0383 -61387.6507 -36663.4115 311.5073 -348.2991 -298.6333 350237.0277 23.1994 23.5403 PRESSURE: 41601500 52.9243 180.089 -279.414 180.089 -454.16 243.559 -279.414 243.559 146.318 GPRESSURE: 41601500 -127.844 110.282 -316.036 198.883 -136.685 96.6059 -229.934 207.182 78.0553 PRESSAVG: 41601500 -2.73572 -6.83098 39.521 -6.83098 -61.7706 -33.4841 39.521 -33.4841 8.9621 GPRESSAVG: 41601500 -2.24337 -4.99868 38.5729 -6.63749 -61.0754 -33.7064 39.144 -34.5006 6.98761 TIMING: 41601500 CPU: 28237.9, 0.00966428/step Wall: 28237.9, 0.00966428/step, 22.546 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41601500 1897.8431 10432.8760 6899.7810 77.8362 -81477.7569 570.3711 0.0000 0.0000 24218.2487 -37380.8008 307.7687 -61599.0495 -37200.6312 310.2570 -84.9724 -62.1578 350031.1243 -18.5147 -18.7770 PRESSURE: 41602000 535.376 -237.926 -153.188 -237.926 136.217 -137.42 -153.188 -137.42 88.1133 GPRESSURE: 41602000 621.154 -169.203 -82.2347 -300.287 147.705 -228.326 -216.513 -133.713 18.8329 PRESSAVG: 41602000 -11.5412 2.26899 -38.849 2.26899 49.0709 -38.0174 -38.849 -38.0174 -4.47847 GPRESSAVG: 41602000 -13.0049 2.27814 -39.3311 1.3753 49.8639 -37.5334 -39.6694 -38.3766 -2.81068 TIMING: 41602000 CPU: 28242.7, 0.00960891/step Wall: 28242.7, 0.00960891/step, 22.4155 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41602000 1878.2846 10260.9508 6939.8012 85.3662 -81760.9527 742.3224 0.0000 0.0000 24527.1188 -37327.1087 311.6938 -61854.2275 -37149.0877 309.0397 253.2357 262.5640 350092.3454 11.0171 11.3494 PRESSURE: 41602500 -205.734 346.398 -275.62 346.398 125.584 57.6203 -275.62 57.6203 -34.9221 GPRESSURE: 41602500 -38.8623 297.876 -321.318 261.99 58.4294 73.749 -477 24.8364 -64.6794 PRESSAVG: 41602500 17.0771 -42.2744 -70.6351 -42.2744 -13.5617 21.0079 -70.6351 21.0079 -13.8413 GPRESSAVG: 41602500 18.1531 -41.1405 -72.5969 -42.7744 -12.6088 21.7087 -72.0512 21.6769 -13.384 TIMING: 41602500 CPU: 28247.5, 0.00958893/step Wall: 28247.5, 0.00958893/step, 22.3675 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41602500 1897.2455 10388.6258 6918.8165 81.6030 -81478.4038 695.7780 0.0000 0.0000 24292.6210 -37203.7139 308.7138 -61496.3350 -37016.2083 308.8838 -38.3576 -15.0374 351352.8717 -3.4420 -2.6133 LDB: ============= START OF LOAD BALANCING ============== 28249.7 LDB: ============== END OF LOAD BALANCING =============== 28249.7 LDB: =============== DONE WITH MIGRATION ================ 28249.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28250 LDB: Largest compute 2560 load 0.042994 is 13.1% of average load 0.328930 LDB: Average compute 0.012406 is 3.8% of average load 0.328930 LDB: TIME 28250.1 LOAD: AVG 0.32893 MAX 0.353899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28250.1 LOAD: AVG 0.32893 MAX 0.353899 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28250.1 LOAD: AVG 0.32893 MAX 0.347663 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28250.1 LDB: =============== DONE WITH MIGRATION ================ 28250.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41603000 5.84575 -64.2574 253.838 -64.2574 318.301 119.263 253.838 119.263 -325.029 GPRESSURE: 41603000 37.6288 -121.266 472.668 -168.946 298.535 228.247 97.1074 -95.4295 -216.65 PRESSAVG: 41603000 -27.1517 -46.7764 -33.2662 -46.7764 30.8844 79.388 -33.2662 79.388 -7.62243 GPRESSAVG: 41603000 -26.5551 -46.3435 -31.0457 -48.4378 32.2907 79.9729 -36.0083 81.0575 -8.08035 TIMING: 41603000 CPU: 28252.3, 0.00965966/step Wall: 28252.3, 0.00965966/step, 22.5312 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41603000 1866.0637 10592.3911 6902.8369 90.3199 -81471.7329 697.5128 0.0000 0.0000 24377.4603 -36945.1482 309.7919 -61322.6084 -36766.3543 310.2745 -0.2939 39.8377 350499.3647 -1.2966 -0.7816 PRESSURE: 41603500 -27.5904 -148.588 -172.12 -148.588 -122.21 11.7334 -172.12 11.7334 -75.0672 GPRESSURE: 41603500 -38.8706 -206.717 -124.56 26.0151 -46.8943 -21.9244 -269.264 -26.2227 -108.502 PRESSAVG: 41603500 -49.7942 -33.8901 -121.455 -33.8901 34.1816 37.8723 -121.455 37.8723 -2.25808 GPRESSAVG: 41603500 -49.9988 -34.9112 -121.716 -32.2557 33.6502 38.5508 -120.273 37.5101 -4.21963 TIMING: 41603500 CPU: 28257.1, 0.00958333/step Wall: 28257.1, 0.00958333/step, 22.3518 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41603500 1851.5743 10366.6122 6912.9722 91.2263 -81056.5893 341.1341 0.0000 0.0000 24325.8852 -37167.1851 309.1365 -61493.0703 -36980.7625 310.1949 -74.9557 -64.7558 351024.0652 -5.9569 -6.8561 PRESSURE: 41604000 -111.951 -404.042 -293.429 -404.042 418.697 60.2557 -293.429 60.2557 256.801 GPRESSURE: 41604000 -47.4401 -272.899 -161.86 -576.14 353.516 21.0343 -404.03 -49.6298 326.846 PRESSAVG: 41604000 -36.8115 -49.7787 -12.7421 -49.7787 52.1966 47.6215 -12.7421 47.6215 4.33796 GPRESSAVG: 41604000 -35.3085 -49.6307 -12.349 -50.4323 51.8961 47.5794 -12.2014 47.2602 5.47957 TIMING: 41604000 CPU: 28261.9, 0.00960831/step Wall: 28261.9, 0.00960831/step, 22.4087 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41604000 1926.8443 10388.1932 6854.9975 81.6713 -81632.1751 677.4320 0.0000 0.0000 24562.6626 -37140.3740 312.1455 -61703.0367 -36959.0487 310.9224 187.8486 210.9738 349060.0549 6.5744 7.3557 LDB: ============= START OF LOAD BALANCING ============== 28265.1 LDB: ============== END OF LOAD BALANCING =============== 28265.1 LDB: =============== DONE WITH MIGRATION ================ 28265.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28265.4 LDB: Largest compute 2465 load 0.044596 is 13.5% of average load 0.331348 LDB: Average compute 0.012444 is 3.8% of average load 0.331348 LDB: TIME 28265.4 LOAD: AVG 0.331348 MAX 0.353154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28265.5 LOAD: AVG 0.331348 MAX 0.353154 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28265.5 LOAD: AVG 0.331348 MAX 0.350507 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28265.5 LDB: =============== DONE WITH MIGRATION ================ 28265.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41604500 602.752 24.6913 382.264 24.6913 35.5559 -196.326 382.264 -196.326 -410.021 GPRESSURE: 41604500 500.302 -10.0008 306.682 -36.853 109.425 -102.914 419.006 -365.768 -295.823 PRESSAVG: 41604500 50.1317 -46.8158 -9.98953 -46.8158 -46.7369 40.0716 -9.98953 40.0716 8.91314 GPRESSAVG: 41604500 49.9333 -46.2531 -10.5236 -45.9186 -45.8192 39.6693 -10.2261 37.5687 8.94434 TIMING: 41604500 CPU: 28266.7, 0.00962066/step Wall: 28266.7, 0.00962066/step, 22.4362 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41604500 1902.4424 10367.8576 6853.0529 88.4541 -81477.3481 496.6812 0.0000 0.0000 24321.0238 -37447.8361 309.0747 -61768.8599 -37265.1793 310.5417 76.0956 104.6346 350427.3473 4.1026 4.3528 PRESSURE: 41605000 316.043 -78.3358 -72.3201 -78.3358 38.8589 96.5797 -72.3201 96.5797 256.743 GPRESSURE: 41605000 286.249 -113.963 112.524 7.04693 145.935 67.6958 -152.428 31.3187 235.156 PRESSAVG: 41605000 -30.1037 11.4575 -45.281 11.4575 75.7257 18.0136 -45.281 18.0136 -20.6507 GPRESSAVG: 41605000 -29.2353 11.4042 -45.6789 10.8994 74.6045 19.0602 -45.9001 16.6365 -19.6798 TIMING: 41605000 CPU: 28271.5, 0.00965382/step Wall: 28271.5, 0.00965382/step, 22.5122 hours remaining, 3926.648438 MB of memory 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 1861.9857 10357.7192 6858.3566 77.1309 -81486.4981 732.4252 0.0000 0.0000 24423.0855 -37175.7951 310.3717 -61598.8806 -36998.2624 309.0966 203.8816 222.4469 350104.8309 8.3237 8.5631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41605000 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: 41605500 216.143 -85.0621 -206.333 -85.0621 -58.0798 -20.0173 -206.333 -20.0173 386.811 GPRESSURE: 41605500 414.925 -61.5322 -156.803 -13.8846 -187.051 -50.7301 -106.016 -6.21779 391.957 PRESSAVG: 41605500 -8.06728 -16.4073 -31.3298 -16.4073 7.85231 15.2941 -31.3298 15.2941 -20.6993 GPRESSAVG: 41605500 -9.04107 -16.0502 -32.0832 -16.0224 8.7429 15.0401 -32.1974 15.1069 -20.5962 TIMING: 41605500 CPU: 28276.4, 0.00975276/step Wall: 28276.4, 0.00975276/step, 22.7415 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41605500 1846.6139 10501.6202 6857.8212 93.5109 -81415.5004 565.3439 0.0000 0.0000 24595.0762 -36955.5140 312.5574 -61550.5902 -36778.1970 310.8889 181.6250 206.6101 348758.8950 -6.9714 -6.9648 LDB: ============= START OF LOAD BALANCING ============== 28280.6 LDB: ============== END OF LOAD BALANCING =============== 28280.6 LDB: =============== DONE WITH MIGRATION ================ 28280.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28281 LDB: Largest compute 77 load 0.046451 is 14.1% of average load 0.330116 LDB: Average compute 0.012437 is 3.8% of average load 0.330116 LDB: TIME 28281 LOAD: AVG 0.330116 MAX 0.360287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28281 LOAD: AVG 0.330116 MAX 0.360287 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28281 LOAD: AVG 0.330116 MAX 0.349649 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28281 LDB: =============== DONE WITH MIGRATION ================ 28281 Info: useSync: 1 useProxySync: 0 PRESSURE: 41606000 -451.112 -288.996 249.929 -288.996 -196.722 -72.552 249.929 -72.552 -5.83928 GPRESSURE: 41606000 -321.499 -331.224 143.065 -281.378 -166.307 -254.938 278.671 98.6637 -90.2225 PRESSAVG: 41606000 19.8203 10.6748 -21.3901 10.6748 -16.4955 -13.8317 -21.3901 -13.8317 9.50889 GPRESSAVG: 41606000 17.9913 8.52204 -22.8113 9.26909 -15.4312 -12.6967 -21.9651 -13.0759 10.7523 TIMING: 41606000 CPU: 28281.3, 0.00978503/step Wall: 28281.3, 0.00978503/step, 22.8154 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41606000 1919.6495 10291.6315 6903.3834 75.5780 -81147.5134 459.1265 0.0000 0.0000 24409.6632 -37088.4813 310.2012 -61498.1445 -36906.9688 310.2071 -217.8911 -192.6762 350526.6605 4.2779 4.4375 PRESSURE: 41606500 71.9003 198.585 62.4311 198.585 -96.6913 223.018 62.4311 223.018 54.7451 GPRESSURE: 41606500 80.9618 94.1566 -135.86 65.4135 -188.601 139.379 151.374 70.2674 103.779 PRESSAVG: 41606500 -11.2484 42.9643 62.4808 42.9643 16.3378 -41.6567 62.4808 -41.6567 -39.6367 GPRESSAVG: 41606500 -9.69352 44.6231 61.0892 42.5116 16.5262 -41.8671 62.2396 -41.0274 -39.7768 TIMING: 41606500 CPU: 28286.1, 0.00957354/step Wall: 28286.1, 0.00957354/step, 22.321 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41606500 1874.2839 10452.2799 6881.0194 86.7117 -81364.6990 653.3865 0.0000 0.0000 24471.4551 -36945.5624 310.9864 -61417.0176 -36749.7727 310.5730 9.9847 -1.2868 349683.0513 -11.5158 -10.9814 PRESSURE: 41607000 -144.409 -205.007 -258.111 -205.007 -437.555 185.943 -258.111 185.943 -204.225 GPRESSURE: 41607000 -112.838 -314.791 -234.144 -285.124 -385.89 42.7808 -201.771 196.118 -187.01 PRESSAVG: 41607000 56.0569 -92.3029 -43.2861 -92.3029 -64.2179 20.1361 -43.2861 20.1361 6.03012 GPRESSAVG: 41607000 55.5738 -91.9308 -41.851 -91.2269 -65.5692 20.8885 -41.6389 20.0576 6.94043 TIMING: 41607000 CPU: 28290.9, 0.00959921/step Wall: 28290.9, 0.00959921/step, 22.3795 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41607000 1898.9225 10467.4713 6879.3757 102.7457 -81220.4165 501.4028 0.0000 0.0000 24346.4068 -37024.0918 309.3973 -61370.4986 -36844.5558 310.8587 -262.0629 -228.5794 350216.9137 -0.7103 -1.0183 LDB: ============= START OF LOAD BALANCING ============== 28296 LDB: ============== END OF LOAD BALANCING =============== 28296 LDB: =============== DONE WITH MIGRATION ================ 28296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28296.3 LDB: Largest compute 2465 load 0.042810 is 13.0% of average load 0.329842 LDB: Average compute 0.012431 is 3.8% of average load 0.329842 LDB: TIME 28296.3 LOAD: AVG 0.329842 MAX 0.348725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28296.3 LOAD: AVG 0.329842 MAX 0.348725 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28296.3 LOAD: AVG 0.329842 MAX 0.348725 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28296.3 LDB: =============== DONE WITH MIGRATION ================ 28296.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41607500 38.0519 -148.543 -183.981 -148.543 -175.091 -249.349 -183.981 -249.349 240.421 GPRESSURE: 41607500 42.9939 -169.91 -144.256 -278.849 -131.402 -240.871 -191.114 -158.944 273.748 PRESSAVG: 41607500 30.6841 -16.5753 -64.0221 -16.5753 -11.7389 6.43491 -64.0221 6.43491 -15.9781 GPRESSAVG: 41607500 32.0188 -17.4742 -65.8682 -18.5555 -11.7532 7.0117 -64.1931 4.77105 -18.359 TIMING: 41607500 CPU: 28295.7, 0.00958201/step Wall: 28295.7, 0.00958201/step, 22.3381 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41607500 1943.3445 10381.5505 6892.0198 102.3148 -81486.7241 721.5454 0.0000 0.0000 24306.1715 -37139.7777 308.8860 -61445.9491 -36965.1812 310.3967 34.4609 61.7800 349984.5956 0.9890 0.6355 PRESSURE: 41608000 973.191 -187.605 269.368 -187.605 29.4929 -269.542 269.368 -269.542 90.3864 GPRESSURE: 41608000 1006.38 -323.182 0.75202 -81.1811 79.9045 -340.509 225.091 -256.365 115.004 PRESSAVG: 41608000 90.725 -15.9482 -47.4344 -15.9482 -29.9984 -27.2093 -47.4344 -27.2093 0.567644 GPRESSAVG: 41608000 92.0693 -13.3754 -48.7563 -17.5759 -31.8139 -27.3217 -47.1911 -25.3089 0.17336 TIMING: 41608000 CPU: 28300.5, 0.00952856/step Wall: 28300.5, 0.00952856/step, 22.2121 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41608000 1844.1699 10477.2906 6918.6013 84.1847 -81568.4203 828.6908 0.0000 0.0000 24155.9127 -37259.5704 306.9765 -61415.4831 -37081.8288 309.3642 364.3567 400.4291 351229.4876 20.4314 20.1429 PRESSURE: 41608500 210.026 -246.096 192.936 -246.096 -939.628 187.196 192.936 187.196 62.4714 GPRESSURE: 41608500 223.207 -59.1307 -102.802 -179.182 -717.973 163.133 109.585 -66.6842 -98.7517 PRESSAVG: 41608500 -2.74124 -25.8159 34.7852 -25.8159 7.85943 -71.4195 34.7852 -71.4195 15.7571 GPRESSAVG: 41608500 -2.55604 -25.9673 35.2329 -24.0619 8.14015 -72.2661 33.7623 -72.126 15.1719 TIMING: 41608500 CPU: 28305.2, 0.00956232/step Wall: 28305.2, 0.00956232/step, 22.2895 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41608500 1898.1773 10468.4402 6903.5146 91.4037 -81383.5651 531.9092 0.0000 0.0000 24282.7132 -37207.4069 308.5879 -61490.1201 -37027.5922 309.4655 -222.3769 -197.8390 350416.0861 6.9584 6.9187 LDB: ============= START OF LOAD BALANCING ============== 28311.3 LDB: ============== END OF LOAD BALANCING =============== 28311.3 LDB: =============== DONE WITH MIGRATION ================ 28311.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28311.6 LDB: Largest compute 2465 load 0.042381 is 12.9% of average load 0.328765 LDB: Average compute 0.012425 is 3.8% of average load 0.328765 LDB: TIME 28311.6 LOAD: AVG 0.328765 MAX 0.350852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28311.6 LOAD: AVG 0.328765 MAX 0.350852 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28311.6 LOAD: AVG 0.328765 MAX 0.347722 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28311.6 LDB: =============== DONE WITH MIGRATION ================ 28311.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41609000 -682.47 -4.51767 -108.455 -4.51767 -533.75 -68.0116 -108.455 -68.0116 -172.819 GPRESSURE: 41609000 -781.98 147.243 -260.872 -106.913 -366.901 -49.8619 -182.899 -13.6622 -191.696 PRESSAVG: 41609000 4.95348 -27.4131 88.7872 -27.4131 -79.8554 -49.2402 88.7872 -49.2402 -1.14965 GPRESSAVG: 41609000 6.30827 -29.0591 89.527 -27.94 -80.8338 -48.9722 87.5843 -49.0009 -1.31841 TIMING: 41609000 CPU: 28310, 0.00961873/step Wall: 28310, 0.00961873/step, 22.4196 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41609000 1869.4596 10366.3841 6901.5427 81.6924 -81244.1027 445.3721 0.0000 0.0000 24539.9443 -37039.7075 311.8568 -61579.6518 -36854.5477 310.7705 -463.0130 -446.8592 352220.7089 -25.3505 -25.2813 PRESSURE: 41609500 -77.3546 -301.693 120.155 -301.693 -58.5359 73.1774 120.155 73.1774 547.938 GPRESSURE: 41609500 -12.8917 -191.322 75.3051 -205.318 8.76382 25.2593 83.6449 121.336 488.06 PRESSAVG: 41609500 4.67631 -16.0437 32.2462 -16.0437 -48.9385 -14.9832 32.2462 -14.9832 -10.4446 GPRESSAVG: 41609500 5.16182 -15.5817 32.873 -16.6195 -49.2057 -15.5507 34.0169 -15.2332 -10.304 TIMING: 41609500 CPU: 28314.8, 0.00959957/step Wall: 28314.8, 0.00959957/step, 22.3737 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41609500 1963.2559 10381.4088 6872.4755 84.4492 -81451.7571 537.6567 0.0000 0.0000 24246.4094 -37366.1017 308.1265 -61612.5112 -37191.3936 309.2083 137.3491 161.3107 349273.0921 -18.2356 -18.1160 PRESSURE: 41610000 -185.735 39.8348 -187.69 39.8348 -365.586 -94.1176 -187.69 -94.1176 -108.061 GPRESSURE: 41610000 -245.85 -154.085 -211.589 -39.9246 -351.971 -143.527 -148.289 -185.459 -15.707 PRESSAVG: 41610000 78.947 13.4187 -5.85483 13.4187 0.485783 -62.2925 -5.85483 -62.2925 -10.4669 GPRESSAVG: 41610000 79.9154 12.5137 -3.76583 13.9809 -0.222542 -62.0984 -6.12351 -63.8237 -10.3944 TIMING: 41610000 CPU: 28319.6, 0.00959721/step Wall: 28319.6, 0.00959721/step, 22.3668 hours remaining, 3926.648438 MB of memory 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 1908.4834 10509.8194 6898.6337 87.8671 -81412.6966 475.0681 0.0000 0.0000 24467.6480 -37065.1770 310.9381 -61532.8250 -36895.3335 310.0371 -219.7942 -204.5093 349817.4625 22.9886 23.0995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41610000 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: 41610500 -414.987 8.46388 -30.858 8.46388 -225.144 517.92 -30.858 517.92 -279.798 GPRESSURE: 41610500 -383.539 37.5085 -180.843 -212.516 -165.892 513.707 43.4923 322.764 -297.881 PRESSAVG: 41610500 60.3555 -54.1211 21.7165 -54.1211 -54.7529 10.8081 21.7165 10.8081 -19.5572 GPRESSAVG: 41610500 60.8928 -54.861 20.2724 -55.1214 -56.5122 12.3956 23.5125 12.1345 -21.0877 TIMING: 41610500 CPU: 28324.4, 0.00957368/step Wall: 28324.4, 0.00957368/step, 22.3107 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41610500 1909.4757 10426.4983 6908.4688 92.8659 -81620.0858 685.8824 0.0000 0.0000 24321.8436 -37275.0513 309.0852 -61596.8949 -37103.3877 309.4399 -306.6433 -282.4372 350580.6237 -4.6516 -5.5690 LDB: ============= START OF LOAD BALANCING ============== 28326.6 LDB: ============== END OF LOAD BALANCING =============== 28326.6 LDB: =============== DONE WITH MIGRATION ================ 28326.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28327 LDB: Largest compute 2559 load 0.042755 is 13.0% of average load 0.329990 LDB: Average compute 0.012451 is 3.8% of average load 0.329990 LDB: TIME 28327 LOAD: AVG 0.32999 MAX 0.352799 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28327 LOAD: AVG 0.32999 MAX 0.352799 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28327 LOAD: AVG 0.32999 MAX 0.349033 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28327 LDB: =============== DONE WITH MIGRATION ================ 28327 Info: useSync: 1 useProxySync: 0 PRESSURE: 41611000 194.056 427.169 -304.204 427.169 142.949 142.96 -304.204 142.96 313.268 GPRESSURE: 41611000 228.81 458.485 -206.599 242.044 165.135 322.336 -160.274 36.0155 239.369 PRESSAVG: 41611000 0.631098 34.5298 38.2065 34.5298 3.10817 -31.8389 38.2065 -31.8389 -9.42507 GPRESSAVG: 41611000 -0.669098 32.8645 36.8651 35.1916 3.40797 -31.5899 36.1671 -34.6114 -10.4297 TIMING: 41611000 CPU: 28329.3, 0.00966829/step Wall: 28329.3, 0.00966829/step, 22.5298 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41611000 1925.5330 10457.7299 6941.4562 93.5659 -81458.4328 573.6690 0.0000 0.0000 24492.7396 -36973.7391 311.2569 -61466.4787 -36791.4838 310.2259 216.7576 211.1045 349745.3699 -1.8953 -2.5636 PRESSURE: 41611500 -955.692 310.533 241.105 310.533 -515.255 261.703 241.105 261.703 85.002 GPRESSURE: 41611500 -844.492 174.083 186.565 369.482 -526.03 68.0743 28.8051 355.555 95.1259 PRESSAVG: 41611500 26.9504 -29.1976 69.7228 -29.1976 15.4367 -5.58255 69.7228 -5.58255 6.49836 GPRESSAVG: 41611500 26.8572 -27.7758 69.5758 -30.4052 14.112 -9.02693 70.6943 -4.01401 6.37714 TIMING: 41611500 CPU: 28334.1, 0.00960132/step Wall: 28334.1, 0.00960132/step, 22.3724 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41611500 1867.6681 10443.0932 6902.7711 86.2960 -81276.0519 448.7561 0.0000 0.0000 24415.5934 -37111.8740 310.2765 -61527.4674 -36932.1616 310.3114 -461.9817 -425.1322 350067.1179 16.2952 15.7821 PRESSURE: 41612000 245.336 -148.066 64.0316 -148.066 -145.904 -108.998 64.0316 -108.998 -342.82 GPRESSURE: 41612000 183.234 -293.016 27.3257 65.2587 -74.9837 -89.1289 -119.457 -41.328 -306.837 PRESSAVG: 41612000 -63.4253 -8.33758 68.8155 -8.33758 57.0889 6.75671 68.8155 6.75671 11.7682 GPRESSAVG: 41612000 -63.7127 -7.58066 69.0752 -10.127 57.3142 8.64899 67.0652 5.96689 12.315 TIMING: 41612000 CPU: 28338.9, 0.0096122/step Wall: 28338.9, 0.0096122/step, 22.3964 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41612000 1861.2704 10345.0401 6910.4534 84.1029 -81625.5504 702.0643 0.0000 0.0000 24625.7748 -37096.8444 312.9476 -61722.6192 -36906.3121 310.9741 -81.1295 -66.1953 350012.8197 1.8106 1.9721 LDB: ============= START OF LOAD BALANCING ============== 28342 LDB: ============== END OF LOAD BALANCING =============== 28342 LDB: =============== DONE WITH MIGRATION ================ 28342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28342.4 LDB: Largest compute 2463 load 0.041151 is 12.5% of average load 0.329981 LDB: Average compute 0.012490 is 3.8% of average load 0.329981 LDB: TIME 28342.4 LOAD: AVG 0.329981 MAX 0.355999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28342.4 LOAD: AVG 0.329981 MAX 0.355999 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28342.4 LOAD: AVG 0.329981 MAX 0.349281 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28342.4 LDB: =============== DONE WITH MIGRATION ================ 28342.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41612500 635.486 429.723 347.314 429.723 -390.686 338.316 347.314 338.316 32.1124 GPRESSURE: 41612500 614.704 423.834 442.523 363.694 -281.948 444.993 166.971 344.635 3.79554 PRESSAVG: 41612500 -43.3744 14.6333 4.85006 14.6333 49.9787 -19.2431 4.85006 -19.2431 8.06335 GPRESSAVG: 41612500 -42.8027 15.1307 7.05322 16.0954 50.0597 -17.6498 5.59829 -22.0997 7.59444 TIMING: 41612500 CPU: 28343.7, 0.0096349/step Wall: 28343.7, 0.0096349/step, 22.448 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41612500 1893.8093 10418.1194 6904.1673 89.5136 -81587.8911 647.9365 0.0000 0.0000 24358.6295 -37275.7156 309.5526 -61634.3451 -37097.9508 309.5047 92.3040 112.1841 348656.1273 4.8892 4.9505 PRESSURE: 41613000 -47.1214 -210.659 -49.5787 -210.659 -401.233 260.143 -49.5787 260.143 75.4798 GPRESSURE: 41613000 -21.4877 -252.241 -114.231 -417.911 -330.045 193.654 -69.5113 346.096 25.4808 PRESSAVG: 41613000 -46.4101 -26.0962 -34.5532 -26.0962 87.8869 34.0208 -34.5532 34.0208 -8.90105 GPRESSAVG: 41613000 -47.0492 -26.7736 -35.6032 -29.3469 87.7638 31.1548 -34.8791 35.9943 -9.75044 TIMING: 41613000 CPU: 28348.5, 0.00968905/step Wall: 28348.5, 0.00968905/step, 22.5728 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41613000 1975.3668 10529.2979 6880.4740 74.7052 -81690.9194 641.9323 0.0000 0.0000 24543.5522 -37045.5910 311.9027 -61589.1431 -36874.8940 309.8433 -124.2914 -108.6840 349689.8749 10.8586 10.3214 PRESSURE: 41613500 -382.847 -158.132 -199.846 -158.132 -231.987 -52.4786 -199.846 -52.4786 -346.854 GPRESSURE: 41613500 -306.95 -24.7283 -134.076 -138.838 -158.369 -36.8294 -161.843 77.5615 -393.545 PRESSAVG: 41613500 0.277619 3.81942 -32.9072 3.81942 45.4782 43.5826 -32.9072 43.5826 -7.30407 GPRESSAVG: 41613500 -1.61496 5.66532 -34.3574 2.62056 45.0105 44.6973 -31.8511 45.3199 -7.06404 TIMING: 41613500 CPU: 28353.4, 0.00967926/step Wall: 28353.4, 0.00967926/step, 22.5487 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41613500 1911.3475 10386.6804 6857.5632 79.6304 -81608.8876 570.7551 0.0000 0.0000 24388.7229 -37414.1882 309.9351 -61802.9111 -37237.8063 309.8738 -320.5627 -286.2880 349724.2018 12.8172 12.1105 LDB: ============= START OF LOAD BALANCING ============== 28357.5 LDB: ============== END OF LOAD BALANCING =============== 28357.5 LDB: =============== DONE WITH MIGRATION ================ 28357.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28357.9 LDB: Largest compute 78 load 0.045340 is 13.7% of average load 0.330538 LDB: Average compute 0.012498 is 3.8% of average load 0.330538 LDB: TIME 28357.9 LOAD: AVG 0.330538 MAX 0.35729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28357.9 LOAD: AVG 0.330538 MAX 0.35729 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28357.9 LOAD: AVG 0.330538 MAX 0.350111 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28357.9 LDB: =============== DONE WITH MIGRATION ================ 28357.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41614000 37.6181 -46.6028 -205.796 -46.6028 -326.382 197.255 -205.796 197.255 -179.796 GPRESSURE: 41614000 -4.98766 -31.1159 -240.308 -56.8035 -317.1 86.3591 -136.292 334.52 -74.9221 PRESSAVG: 41614000 -56.9488 4.01205 10.1362 4.01205 111.15 -31.7545 10.1362 -31.7545 -3.08007 GPRESSAVG: 41614000 -57.7987 1.46246 8.57111 3.50458 111.066 -32.287 10.9888 -33.692 -2.20968 TIMING: 41614000 CPU: 28358.2, 0.0096431/step Wall: 28358.2, 0.0096431/step, 22.4631 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41614000 1918.7924 10296.8384 6910.2412 97.5187 -81694.6937 676.5061 0.0000 0.0000 24174.1789 -37620.6182 307.2086 -61794.7971 -37446.8341 308.2042 -156.1867 -132.3367 350211.3652 17.0405 17.0193 PRESSURE: 41614500 839.332 -65.9932 -143.201 -65.9932 592.001 -59.1792 -143.201 -59.1792 -193.395 GPRESSURE: 41614500 439.11 29.7994 -404.683 -84.7579 750.126 -52.9953 -116.758 -90.9187 46.7556 PRESSAVG: 41614500 5.05365 26.7537 -4.72798 26.7537 25.4069 21.3556 -4.72798 21.3556 8.35125 GPRESSAVG: 41614500 4.23744 27.0046 -0.246996 27.9212 27.2689 20.0974 -8.90499 21.0483 5.86345 TIMING: 41614500 CPU: 28363, 0.00962747/step Wall: 28363, 0.00962747/step, 22.4253 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41614500 1887.4156 10314.1327 6905.6255 84.0956 -81840.9376 624.0945 0.0000 0.0000 24401.8598 -37623.7138 310.1020 -62025.5736 -37441.3294 308.2498 412.6462 411.9972 349593.8554 12.9373 12.4566 WRITING COORDINATES TO DCD FILE AT STEP 41615000 WRITING COORDINATES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41615000 -194.721 368.039 -3.84165 368.039 51.2587 -108.11 -3.84165 -108.11 112.232 GPRESSURE: 41615000 -365.275 362.233 49.3733 267.78 91.379 -88.342 23.6949 -115.027 270.28 PRESSAVG: 41615000 -79.0484 41.2789 25.2919 41.2789 47.0697 8.40984 25.2919 8.40984 0.127334 GPRESSAVG: 41615000 -78.7238 42.9179 25.1688 40.0282 45.4757 9.90437 26.4664 8.67164 1.9782 TIMING: 41615000 CPU: 28367.8, 0.00967956/step Wall: 28367.8, 0.00967956/step, 22.5453 hours remaining, 3926.648438 MB of memory 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 1852.4434 10420.8146 6873.0638 83.1214 -81724.6624 590.0638 0.0000 0.0000 24358.1452 -37547.0102 309.5465 -61905.1554 -37366.6464 307.9726 -10.4103 -1.2051 349527.9405 -10.6171 -10.4233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41615000 WRITING VELOCITIES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 28373 LDB: ============== END OF LOAD BALANCING =============== 28373 LDB: =============== DONE WITH MIGRATION ================ 28373 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28373.3 LDB: Largest compute 78 load 0.045929 is 13.9% of average load 0.330035 LDB: Average compute 0.012454 is 3.8% of average load 0.330035 LDB: TIME 28373.3 LOAD: AVG 0.330035 MAX 0.352812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28373.4 LOAD: AVG 0.330035 MAX 0.352812 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28373.4 LOAD: AVG 0.330035 MAX 0.348443 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28373.4 LDB: =============== DONE WITH MIGRATION ================ 28373.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41615500 -78.5557 -97.0032 -159.445 -97.0032 2.95339 -111.877 -159.445 -111.877 -292.019 GPRESSURE: 41615500 -124.322 -45.208 -129.804 -258.813 59.093 104.486 -16.9517 -121.516 -303.057 PRESSAVG: 41615500 -27.6962 -12.8119 -39.1924 -12.8119 20.499 -26.8331 -39.1924 -26.8331 -14.0174 GPRESSAVG: 41615500 -28.3326 -10.4307 -37.1576 -15.1437 23.5465 -29.6188 -40.7659 -27.8677 -15.0451 TIMING: 41615500 CPU: 28372.7, 0.00971526/step Wall: 28372.7, 0.00971526/step, 22.6271 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41615500 1870.8674 10324.8616 6884.9549 85.7411 -81700.5397 671.2637 0.0000 0.0000 24342.9683 -37519.8826 309.3536 -61862.8509 -37339.3895 307.1989 -122.5406 -122.7622 350951.9414 -7.0716 -6.6104 PRESSURE: 41616000 -417.417 -254.935 -55.3869 -254.935 -40.2663 321.508 -55.3869 321.508 -264.542 GPRESSURE: 41616000 -347.57 -368.752 17.5738 -139.579 -29.1605 392.949 -3.84325 286.964 -319.496 PRESSAVG: 41616000 -33.4237 -29.2626 -54.4332 -29.2626 32.1252 -1.13305 -54.4332 -1.13305 8.07668 GPRESSAVG: 41616000 -33.1208 -29.9878 -54.7171 -31.6693 32.9766 1.05275 -53.4619 -0.71004 8.51404 TIMING: 41616000 CPU: 28377.5, 0.00961372/step Wall: 28377.5, 0.00961372/step, 22.3893 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41616000 1892.1827 10485.3856 6902.2126 81.0344 -81457.2255 496.1234 0.0000 0.0000 24397.9673 -37202.3196 310.0525 -61600.2869 -37033.4490 308.7931 -240.7417 -232.0753 350538.7961 2.2594 2.7899 PRESSURE: 41616500 -156.891 -224.139 25.1466 -224.139 -90.7692 6.82995 25.1466 6.82995 -85.7616 GPRESSURE: 41616500 -172.152 -101.706 -60.6409 -269.549 29.0665 34.0643 116.512 -201.218 -73.4608 PRESSAVG: 41616500 -24.7456 35.1759 -25.0398 35.1759 66.5609 -35.8629 -25.0398 -35.8629 -16.3427 GPRESSAVG: 41616500 -25.466 33.82 -26.0163 36.4166 66.6777 -36.22 -22.6687 -35.3653 -16.9441 TIMING: 41616500 CPU: 28382.3, 0.00956951/step Wall: 28382.3, 0.00956951/step, 22.285 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41616500 1901.1077 10392.8774 6889.9433 92.7033 -81751.7079 854.1257 0.0000 0.0000 24512.4890 -37108.4615 311.5079 -61620.9505 -36930.9298 309.9053 -111.1406 -72.1819 350458.2264 8.4909 8.0892 LDB: ============= START OF LOAD BALANCING ============== 28388.3 LDB: ============== END OF LOAD BALANCING =============== 28388.3 LDB: =============== DONE WITH MIGRATION ================ 28388.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28388.7 LDB: Largest compute 78 load 0.046342 is 14.0% of average load 0.332024 LDB: Average compute 0.012479 is 3.8% of average load 0.332024 LDB: TIME 28388.7 LOAD: AVG 0.332024 MAX 0.351074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28388.7 LOAD: AVG 0.332024 MAX 0.351074 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28388.7 LOAD: AVG 0.332024 MAX 0.351074 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28388.7 LDB: =============== DONE WITH MIGRATION ================ 28388.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41617000 -297.581 -65.3777 -5.80991 -65.3777 -572.796 96.8285 -5.80991 96.8285 -350.947 GPRESSURE: 41617000 -230.222 -13.9284 -160.506 -89.3612 -641.877 349.849 -59.1954 -108.433 -283.501 PRESSAVG: 41617000 -12.1904 -25.6181 24.6306 -25.6181 13.8367 -28.9967 24.6306 -28.9967 -6.30812 GPRESSAVG: 41617000 -12.4578 -24.3311 24.7428 -25.9485 13.6234 -28.9003 25.7412 -29.1037 -6.43599 TIMING: 41617000 CPU: 28387.1, 0.00960345/step Wall: 28387.1, 0.00960346/step, 22.3627 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41617000 1911.2406 10441.8751 6936.7270 102.9497 -81620.2748 638.9579 0.0000 0.0000 24608.5619 -36979.9625 312.7288 -61588.5244 -36785.5221 310.1468 -407.1077 -385.2001 351155.0240 -1.5539 -1.7568 PRESSURE: 41617500 -30.6783 -18.9976 103.759 -18.9976 -399.967 -69.6926 103.759 -69.6926 -77.2309 GPRESSURE: 41617500 -145.147 -145.946 19.4966 -88.2858 -200.42 -100.084 105.876 33.6371 -95.1047 PRESSAVG: 41617500 -6.40173 42.2269 -35.0298 42.2269 2.9363 -27.4144 -35.0298 -27.4144 10.3433 GPRESSAVG: 41617500 -5.36446 42.3918 -35.276 40.1079 3.67169 -27.7778 -36.8785 -26.9482 10.557 TIMING: 41617500 CPU: 28391.9, 0.00958647/step Wall: 28391.9, 0.00958647/step, 22.3218 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41617500 1924.3395 10539.8366 6944.1511 87.9754 -81639.7318 664.0034 0.0000 0.0000 24408.5796 -37070.8462 310.1874 -61479.4258 -36891.4761 310.7803 -169.2922 -146.8908 350792.7012 2.2926 2.9547 PRESSURE: 41618000 -336.68 -150.699 136.638 -150.699 -143.44 -279.889 136.638 -279.889 -166.651 GPRESSURE: 41618000 -280.477 -77.281 27.1045 -131.777 -186.294 -263.16 265.132 -143.011 -207.707 PRESSAVG: 41618000 -30.506 17.1146 -2.53407 17.1146 48.2847 48.4433 -2.53407 48.4433 -4.09035 GPRESSAVG: 41618000 -29.8941 19.8178 -2.65437 17.0626 48.9557 48.5167 -2.76414 48.5824 -5.15918 TIMING: 41618000 CPU: 28396.7, 0.009594/step Wall: 28396.7, 0.009594/step, 22.338 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41618000 1855.5244 10468.6166 6944.6080 89.4001 -81380.9423 318.9380 0.0000 0.0000 24264.6678 -37439.1874 308.3586 -61703.8552 -37254.3562 309.7242 -215.5900 -224.8262 348828.4683 4.5628 4.6341 PRESSURE: 41618500 -306.697 105.838 25.3746 105.838 -318.754 -202.197 25.3746 -202.197 497.524 GPRESSURE: 41618500 -309.766 -29.6838 -83.7525 65.3069 -199.627 -352.661 -135.984 -241.597 449.271 PRESSAVG: 41618500 -19.6153 -7.30259 -0.61917 -7.30259 55.1571 49.3526 -0.61917 49.3526 -19.0143 GPRESSAVG: 41618500 -19.2447 -9.84161 0.996413 -7.81738 55.9153 49.8164 0.311285 49.2545 -17.981 TIMING: 41618500 CPU: 28401.5, 0.00965573/step Wall: 28401.5, 0.00965573/step, 22.4804 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41618500 1907.8468 10313.0421 6890.2676 86.3077 -81583.3677 644.7203 0.0000 0.0000 24202.7103 -37538.4729 307.5712 -61741.1832 -37365.5287 308.3762 -42.6420 -20.0406 349375.1242 5.5092 6.2298 LDB: ============= START OF LOAD BALANCING ============== 28403.7 LDB: ============== END OF LOAD BALANCING =============== 28403.7 LDB: =============== DONE WITH MIGRATION ================ 28403.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28404.1 LDB: Largest compute 78 load 0.045017 is 13.7% of average load 0.328989 LDB: Average compute 0.012466 is 3.8% of average load 0.328989 LDB: TIME 28404.1 LOAD: AVG 0.328989 MAX 0.349917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28404.1 LOAD: AVG 0.328989 MAX 0.349917 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28404.1 LOAD: AVG 0.328989 MAX 0.34843 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28404.1 LDB: =============== DONE WITH MIGRATION ================ 28404.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41619000 163.049 -429.253 -47.547 -429.253 91.1965 208.506 -47.547 208.506 992.928 GPRESSURE: 41619000 80.0019 -438.487 126.617 -336.114 309.484 4.97751 -184.032 140.304 923.6 PRESSAVG: 41619000 9.76555 -25.7401 -31.248 -25.7401 10.6352 57.8981 -31.248 57.8981 -4.52224 GPRESSAVG: 41619000 9.92796 -26.3829 -31.7925 -25.418 12.0716 56.6727 -32.5261 56.1767 -4.7846 TIMING: 41619000 CPU: 28406.3, 0.00957627/step Wall: 28406.3, 0.00957627/step, 22.2941 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41619000 1875.5155 10526.8068 6959.7007 82.2123 -82000.6009 856.3259 0.0000 0.0000 24548.1066 -37151.9331 311.9605 -61700.0397 -36980.7483 310.1588 415.7247 437.6952 348600.1978 5.2928 5.7383 PRESSURE: 41619500 355.825 -280.67 -9.57704 -280.67 222.95 -117.769 -9.57704 -117.769 -488.255 GPRESSURE: 41619500 353.696 -61.0639 104.761 -342.908 293.38 -226.207 0.904925 -12.3343 -484.738 PRESSAVG: 41619500 -66.7733 12.4867 4.28267 12.4867 44.3446 57.8299 4.28267 57.8299 -6.96847 GPRESSAVG: 41619500 -66.3803 10.4601 6.37937 14.2583 45.1616 58.6703 6.04049 57.597 -5.99192 TIMING: 41619500 CPU: 28411.1, 0.00962146/step Wall: 28411.1, 0.00962146/step, 22.398 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41619500 1905.7412 10530.7286 6900.2855 100.7491 -81680.6595 672.1858 0.0000 0.0000 24424.8434 -37146.1259 310.3941 -61570.9692 -36969.6449 309.6850 30.1731 54.1127 348848.0166 -9.7991 -9.0702 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 359.379 78.2556 66.8837 78.2556 -2.48927 102.921 66.8837 102.921 600.332 GPRESSURE: 41620000 240.699 -96.1948 133.572 71.95 70.2915 22.0601 83.7443 89.6027 694.041 PRESSAVG: 41620000 -2.8139 3.07053 3.05521 3.07053 48.4169 17.4923 3.05521 17.4923 12.7881 GPRESSAVG: 41620000 -2.40877 4.17105 2.49081 3.9453 49.1085 17.2014 3.45405 17.3751 15.3699 TIMING: 41620000 CPU: 28416, 0.00978053/step Wall: 28416, 0.00978053/step, 22.7669 hours remaining, 3926.648438 MB of memory 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 1864.5386 10285.5965 6864.2581 82.8203 -81412.4662 564.7068 0.0000 0.0000 24355.2745 -37395.2713 309.5100 -61750.5459 -37205.2988 309.0744 319.0740 335.0104 349446.1933 19.4637 20.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41620000 LDB: ============= START OF LOAD BALANCING ============== 28419.2 LDB: ============== END OF LOAD BALANCING =============== 28419.2 LDB: =============== DONE WITH MIGRATION ================ 28419.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28419.6 LDB: Largest compute 78 load 0.047159 is 14.3% of average load 0.330147 LDB: Average compute 0.012480 is 3.8% of average load 0.330147 LDB: TIME 28419.6 LOAD: AVG 0.330147 MAX 0.349097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28419.6 LOAD: AVG 0.330147 MAX 0.349097 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28419.6 LOAD: AVG 0.330147 MAX 0.349097 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28419.6 LDB: =============== DONE WITH MIGRATION ================ 28419.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41620500 -249.13 -27.5419 49.3022 -27.5419 -785.534 84.7801 49.3022 84.7801 -488.35 GPRESSURE: 41620500 -339.418 -98.2749 88.5259 -16.6697 -749.635 -52.3434 224.712 163.695 -399.736 PRESSAVG: 41620500 -40.5471 31.8262 -10.8984 31.8262 18.4733 -26.2091 -10.8984 -26.2091 7.30661 GPRESSAVG: 41620500 -41.7945 31.3886 -12.9137 31.4717 18.7165 -27.4728 -9.61472 -27.9032 7.3985 TIMING: 41620500 CPU: 28420.9, 0.00978434/step Wall: 28420.9, 0.00978434/step, 22.7744 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41620500 1964.6770 10404.8658 6894.4474 77.6724 -81130.1623 229.9979 0.0000 0.0000 24312.2937 -37246.2082 308.9638 -61558.5019 -37069.5229 308.9135 -507.6711 -496.2632 350224.8388 -4.9224 -5.2265 PRESSURE: 41621000 42.6881 227.158 97.9288 227.158 -445.849 -68.6027 97.9288 -68.6027 -676.802 GPRESSURE: 41621000 88.9737 257.771 33.7783 48.7009 -459.484 177.156 134.803 -3.72997 -607.947 PRESSAVG: 41621000 61.3136 -35.4465 11.9059 -35.4465 -39.4697 -40.8679 11.9059 -40.8679 -33.5853 GPRESSAVG: 41621000 61.4305 -34.5093 11.8765 -37.4829 -37.5666 -41.1555 12.1377 -38.8337 -34.422 TIMING: 41621000 CPU: 28425.7, 0.00961477/step Wall: 28425.7, 0.00961477/step, 22.3784 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41621000 1931.7999 10435.6575 6879.8276 87.2143 -81577.2879 601.6700 0.0000 0.0000 24318.7527 -37322.3658 309.0459 -61641.1186 -37135.9243 309.5793 -359.9875 -326.1525 349298.3214 -3.9138 -3.5194 PRESSURE: 41621500 842.032 112.509 111.7 112.509 192.927 302.648 111.7 302.648 -33.5846 GPRESSURE: 41621500 870.825 64.8606 224.268 249.702 208.456 234.693 128.498 362.035 -7.63814 PRESSAVG: 41621500 97.8033 43.7844 12.5494 43.7844 -101.611 5.11058 12.5494 5.11058 18.4287 GPRESSAVG: 41621500 99.784 46.6937 14.1644 44.3952 -103.902 3.96916 12.5163 2.85838 17.6889 TIMING: 41621500 CPU: 28430.5, 0.00961339/step Wall: 28430.5, 0.00961339/step, 22.3738 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41621500 1873.0281 10442.0151 6862.8117 90.4274 -81704.0347 676.4101 0.0000 0.0000 24367.7506 -37391.5919 309.6685 -61759.3425 -37201.8549 308.9758 333.7916 357.2144 348799.7129 4.8738 4.5236 LDB: ============= START OF LOAD BALANCING ============== 28434.6 LDB: ============== END OF LOAD BALANCING =============== 28434.6 LDB: =============== DONE WITH MIGRATION ================ 28434.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28435 LDB: Largest compute 78 load 0.048149 is 14.6% of average load 0.329788 LDB: Average compute 0.012463 is 3.8% of average load 0.329788 LDB: TIME 28435 LOAD: AVG 0.329788 MAX 0.352998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28435 LOAD: AVG 0.329788 MAX 0.352998 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28435 LOAD: AVG 0.329788 MAX 0.349138 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28435 LDB: =============== DONE WITH MIGRATION ================ 28435 Info: useSync: 1 useProxySync: 0 PRESSURE: 41622000 -485.704 98.1382 647.561 98.1382 -342.959 300.26 647.561 300.26 131.438 GPRESSURE: 41622000 -438.949 204.104 679.591 84.9193 -359.172 198.596 857.008 87.9761 163.021 PRESSAVG: 41622000 7.35325 12.383 2.96649 12.383 -76.7707 43.6328 2.96649 43.6328 -4.87499 GPRESSAVG: 41622000 6.67344 11.2304 4.97625 12.0585 -77.6329 42.8367 2.6434 46.0228 -4.73136 TIMING: 41622000 CPU: 28435.3, 0.00961888/step Wall: 28435.3, 0.00961888/step, 22.3853 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41622000 1956.0212 10380.5121 6867.4915 84.0701 -81541.6229 619.5772 0.0000 0.0000 24154.5812 -37479.3696 306.9596 -61633.9509 -37301.7031 308.8800 -232.4084 -211.7001 349757.7127 -24.7641 -25.2303 PRESSURE: 41622500 202.876 136.642 -23.7902 136.642 435.151 -316.781 -23.7902 -316.781 21.6542 GPRESSURE: 41622500 212.731 -17.7343 -72.3045 212.587 422.16 -367.052 80.4487 -204.571 100.31 PRESSAVG: 41622500 -4.15489 5.83744 -22.672 5.83744 41.7444 -2.20822 -22.672 -2.20822 -17.1269 GPRESSAVG: 41622500 -3.8256 5.78954 -25.3423 7.04688 42.2162 -1.71796 -21.3631 -1.53778 -17.0224 TIMING: 41622500 CPU: 28440.2, 0.00969957/step Wall: 28440.2, 0.00969957/step, 22.5717 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41622500 1875.4903 10398.7108 7001.3971 84.2741 -81412.2226 495.2321 0.0000 0.0000 24294.0635 -37263.0548 308.7321 -61557.1182 -37079.3066 309.3391 219.8939 245.0670 349023.4707 6.8209 7.1227 PRESSURE: 41623000 -119.492 271.736 390.867 271.736 310.235 271.05 390.867 271.05 382.186 GPRESSURE: 41623000 -176.858 -74.5948 364.077 58.0151 379.275 298.322 411.077 269.879 365.515 PRESSAVG: 41623000 43.3388 -37.9725 14.3714 -37.9725 19.4611 46.8 14.3714 46.8 7.84077 GPRESSAVG: 41623000 42.8553 -36.5578 15.7566 -38.2531 18.7694 44.7405 13.9119 46.4602 7.14002 TIMING: 41623000 CPU: 28445, 0.00964023/step Wall: 28445, 0.00964023/step, 22.4323 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41623000 1870.7731 10535.5155 6925.2042 85.0899 -81347.3775 630.6584 0.0000 0.0000 24202.2108 -37097.9256 307.5648 -61300.1364 -36923.0153 309.1169 190.9763 189.3108 349307.2946 23.5469 22.9216 LDB: ============= START OF LOAD BALANCING ============== 28450.1 LDB: ============== END OF LOAD BALANCING =============== 28450.1 LDB: =============== DONE WITH MIGRATION ================ 28450.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28450.5 LDB: Largest compute 78 load 0.046124 is 13.9% of average load 0.331811 LDB: Average compute 0.012469 is 3.8% of average load 0.331811 LDB: TIME 28450.5 LOAD: AVG 0.331811 MAX 0.362083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28450.5 LOAD: AVG 0.331811 MAX 0.362083 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28450.5 LOAD: AVG 0.331811 MAX 0.351341 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28450.5 LDB: =============== DONE WITH MIGRATION ================ 28450.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41623500 -273.16 164.688 -19.2527 164.688 360.226 -31.3644 -19.2527 -31.3644 62.3825 GPRESSURE: 41623500 -149.093 138.354 -62.3736 362.7 200.452 -68.8533 46.9407 -52.2599 126.864 PRESSAVG: 41623500 44.6054 32.9525 27.8854 32.9525 6.42105 23.0491 27.8854 23.0491 22.1802 GPRESSAVG: 41623500 44.6669 31.8945 28.4394 33.4561 6.40908 24.6892 27.2558 24.9995 21.7707 TIMING: 41623500 CPU: 28449.9, 0.00972096/step Wall: 28449.9, 0.00972096/step, 22.6188 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41623500 1881.0282 10403.1226 6927.8377 87.9407 -81462.6259 641.6524 0.0000 0.0000 24246.4637 -37274.5806 308.1272 -61521.0443 -37099.6080 310.2135 49.8163 59.4076 349737.5005 24.4022 24.2822 PRESSURE: 41624000 50.735 -175.147 74.6821 -175.147 154.035 78.0115 74.6821 78.0115 419.789 GPRESSURE: 41624000 70.5558 -110.699 83.5823 -373.678 108.132 -99.0882 -5.06641 192.351 501.232 PRESSAVG: 41624000 78.9404 -25.8506 -32.5859 -25.8506 -93.9861 -61.4744 -32.5859 -61.4744 -16.8945 GPRESSAVG: 41624000 80.3697 -24.8345 -31.1443 -26.168 -94.6121 -62.306 -33.3076 -62.6937 -16.8362 TIMING: 41624000 CPU: 28454.7, 0.00967322/step Wall: 28454.7, 0.00967323/step, 22.5064 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41624000 1889.9216 10325.0211 6924.6687 89.6412 -81587.6841 714.1799 0.0000 0.0000 24249.2775 -37394.9741 308.1630 -61644.2516 -37217.0399 308.1641 208.1864 226.6399 348405.1458 -10.6467 -10.3595 PRESSURE: 41624500 -580.938 200.103 -142.719 200.103 -138.241 341.189 -142.719 341.189 -335.678 GPRESSURE: 41624500 -379.638 229.595 -146.458 197.997 -275.361 109.114 -191.63 313.264 -254.715 PRESSAVG: 41624500 -1.84205 33.1119 5.96912 33.1119 40.6807 -34.7656 5.96912 -34.7656 -20.0408 GPRESSAVG: 41624500 -0.582348 33.2761 5.82534 34.383 40.5005 -32.8778 6.19603 -34.9571 -19.5701 TIMING: 41624500 CPU: 28459.5, 0.00963842/step Wall: 28459.5, 0.00963842/step, 22.4241 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41624500 1906.9938 10415.4628 6888.8547 92.1775 -81467.0363 549.4676 0.0000 0.0000 24437.9859 -37176.0941 310.5611 -61614.0800 -36999.1135 308.7443 -351.6189 -303.2381 348546.4976 6.2659 6.7827 LDB: ============= START OF LOAD BALANCING ============== 28465.5 LDB: ============== END OF LOAD BALANCING =============== 28465.5 LDB: =============== DONE WITH MIGRATION ================ 28465.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28465.9 LDB: Largest compute 78 load 0.045799 is 13.8% of average load 0.331697 LDB: Average compute 0.012524 is 3.8% of average load 0.331697 LDB: TIME 28465.9 LOAD: AVG 0.331697 MAX 0.357999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28465.9 LOAD: AVG 0.331697 MAX 0.357999 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28465.9 LOAD: AVG 0.331697 MAX 0.351372 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28465.9 LDB: =============== DONE WITH MIGRATION ================ 28465.9 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 247.916 -2.81983 85.2318 -2.81983 -72.9364 88.9496 85.2318 88.9496 -610.744 GPRESSURE: 41625000 461.729 -53.6169 118.721 -59.0275 -218.93 24.3975 115.552 87.3588 -578.082 PRESSAVG: 41625000 36.8507 9.98233 -58.2972 9.98233 -9.68503 58.8097 -58.2972 58.8097 16.3292 GPRESSAVG: 41625000 36.2129 9.74753 -60.4487 9.63446 -10.9862 58.0255 -56.7567 59.0127 17.1017 TIMING: 41625000 CPU: 28464.3, 0.00963039/step Wall: 28464.3, 0.00963039/step, 22.404 hours remaining, 3926.648438 MB of memory 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 1907.0231 10367.7924 6949.7119 97.0040 -81342.5653 451.6971 0.0000 0.0000 24331.8413 -37237.4955 309.2122 -61569.3368 -37047.5466 310.3810 -145.2549 -111.7612 348696.1322 14.4983 14.1095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41625000 PRESSURE: 41625500 -100.003 -1.86276 93.6138 -1.86276 -62.4881 100.231 93.6138 100.231 9.4883 GPRESSURE: 41625500 -70.2928 -33.6105 134.134 112.006 -21.7079 32.8951 116.464 135.669 60.9727 PRESSAVG: 41625500 49.8599 14.3931 32.0537 14.3931 -70.544 37.3537 32.0537 37.3537 -8.82702 GPRESSAVG: 41625500 46.4532 13.6924 31.5657 16.9384 -70.5422 37.2019 30.9202 37.5572 -9.46926 TIMING: 41625500 CPU: 28469.2, 0.00968178/step Wall: 28469.2, 0.00968178/step, 22.5222 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41625500 1959.0349 10390.2257 6920.9807 91.9716 -81797.4585 684.0883 0.0000 0.0000 24322.5556 -37428.6017 309.0942 -61751.1574 -37254.7460 309.7272 -51.0008 -10.3427 349624.6644 -9.8370 -11.1861 PRESSURE: 41626000 -156.502 -99.6648 -82.4231 -99.6648 150.274 -285.099 -82.4231 -285.099 -365.901 GPRESSURE: 41626000 7.68109 -38.9377 -85.5987 -92.1991 76.5045 -208.692 69.3942 -184.239 -411.753 PRESSAVG: 41626000 -13.5194 43.8424 -47.335 43.8424 11.6185 9.03409 -47.335 9.03409 1.23382 GPRESSAVG: 41626000 -12.5863 45.8524 -47.9543 45.5816 12.5355 10.0233 -46.9573 9.21432 -0.0344572 TIMING: 41626000 CPU: 28474, 0.00973299/step Wall: 28474, 0.00973299/step, 22.64 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41626000 1920.9126 10502.0020 6936.3322 92.7916 -81569.5760 487.7786 0.0000 0.0000 24395.1622 -37234.5968 310.0169 -61629.7590 -37053.4530 309.4259 -124.0431 -109.1892 349098.1596 -0.2224 -0.0284 PRESSURE: 41626500 177.117 -135.835 -61.2015 -135.835 183.272 -217.748 -61.2015 -217.748 297.664 GPRESSURE: 41626500 102.67 -73.205 108.528 -359.047 268.549 -214.601 136.843 -279.191 275.57 PRESSAVG: 41626500 -68.0465 -13.6219 -73.0613 -13.6219 34.11 -101.706 -73.0613 -101.706 0.787653 GPRESSAVG: 41626500 -69.3179 -12.2636 -72.1761 -17.3324 33.4057 -100.046 -71.8829 -99.594 0.903059 TIMING: 41626500 CPU: 28478.9, 0.00975032/step Wall: 28478.9, 0.00975032/step, 22.679 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41626500 1889.4818 10249.1956 6913.1757 96.3886 -81435.4580 508.8761 0.0000 0.0000 24432.3430 -37345.9972 310.4894 -61778.3402 -37157.9767 310.0846 219.3514 215.5962 348903.9610 -11.0496 -11.6697 LDB: ============= START OF LOAD BALANCING ============== 28481.1 LDB: ============== END OF LOAD BALANCING =============== 28481.1 LDB: =============== DONE WITH MIGRATION ================ 28481.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28481.5 LDB: Largest compute 78 load 0.049058 is 14.8% of average load 0.330466 LDB: Average compute 0.012524 is 3.8% of average load 0.330466 LDB: TIME 28481.5 LOAD: AVG 0.330466 MAX 0.353306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28481.5 LOAD: AVG 0.330466 MAX 0.353306 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28481.5 LOAD: AVG 0.330466 MAX 0.349642 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28481.5 LDB: =============== DONE WITH MIGRATION ================ 28481.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41627000 46.061 -154.449 -221.786 -154.449 222.656 -48.1792 -221.786 -48.1792 253.878 GPRESSURE: 41627000 211.443 -215.473 -48.708 -145.057 139.877 -56.8693 -140.359 17.9064 213.996 PRESSAVG: 41627000 -14.1038 -18.3715 -31.6081 -18.3715 27.7576 -17.0619 -31.6081 -17.0619 -59.2699 GPRESSAVG: 41627000 -12.9054 -17.4904 -29.9632 -15.7893 26.5282 -16.7666 -33.8998 -17.4097 -58.2111 TIMING: 41627000 CPU: 28483.8, 0.00980808/step Wall: 28483.8, 0.00980807/step, 22.8119 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41627000 1933.9848 10397.5860 6929.0279 89.6665 -81552.9240 772.9865 0.0000 0.0000 24479.3823 -36950.2900 311.0872 -61429.6722 -36774.2005 310.8968 174.1983 188.4388 348141.8205 -15.2054 -14.8627 PRESSURE: 41627500 33.6068 -107.399 -50.5477 -107.399 -270.743 138.906 -50.5477 138.906 -25.2306 GPRESSURE: 41627500 156.518 -152.438 -53.7688 -87.458 -158.348 192.953 -135.438 238.741 -137.45 PRESSAVG: 41627500 34.4912 -57.846 19.7056 -57.846 -34.1025 -29.5169 19.7056 -29.5169 -5.43032 GPRESSAVG: 41627500 35.4457 -60.1095 19.0599 -56.1118 -31.5445 -27.8275 19.0664 -30.4353 -6.25337 TIMING: 41627500 CPU: 28488.6, 0.00963334/step Wall: 28488.6, 0.00963334/step, 22.4042 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41627500 1905.9099 10466.1273 6880.2371 87.9779 -81481.8473 534.7911 0.0000 0.0000 24570.3460 -37036.4579 312.2432 -61606.8039 -36852.1028 310.8653 -87.4557 -46.4265 349391.7771 -1.6806 -0.7840 PRESSURE: 41628000 525.009 -218.784 131.009 -218.784 648.775 -71.1617 131.009 -71.1617 -7.06877 GPRESSURE: 41628000 637.849 -94.1089 193.46 -277.693 686.977 -108.538 85.9348 -113.195 -29.0685 PRESSAVG: 41628000 -0.473628 -35.2827 -49.6594 -35.2827 -28.7838 -55.9345 -49.6594 -55.9345 7.20551 GPRESSAVG: 41628000 0.510057 -35.0058 -49.4261 -32.4069 -28.0207 -55.8386 -48.7993 -57.7286 9.34367 TIMING: 41628000 CPU: 28493.5, 0.00966292/step Wall: 28493.5, 0.00966292/step, 22.4717 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41628000 1855.0307 10335.7351 6957.1105 82.3588 -81856.0370 955.5086 0.0000 0.0000 24293.7553 -37376.5380 308.7282 -61670.2934 -37203.3652 309.9829 388.9052 431.9191 349512.0830 -7.3506 -6.0557 LDB: ============= START OF LOAD BALANCING ============== 28496.6 LDB: ============== END OF LOAD BALANCING =============== 28496.6 LDB: =============== DONE WITH MIGRATION ================ 28496.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28497 LDB: Largest compute 2465 load 0.045987 is 13.9% of average load 0.329991 LDB: Average compute 0.012467 is 3.8% of average load 0.329991 LDB: TIME 28497 LOAD: AVG 0.329991 MAX 0.352806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28497 LOAD: AVG 0.329991 MAX 0.352806 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28497 LOAD: AVG 0.329991 MAX 0.349128 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28497 LDB: =============== DONE WITH MIGRATION ================ 28497 Info: useSync: 1 useProxySync: 0 PRESSURE: 41628500 222.08 -158.288 108.176 -158.288 -319.141 -218.197 108.176 -218.197 81.7086 GPRESSURE: 41628500 299.63 -109.134 50.2189 -252.08 -286.088 -127.554 55.7656 -243.885 62.5071 PRESSAVG: 41628500 -1.14316 -2.41571 -7.04177 -2.41571 -4.82913 -1.7336 -7.04177 -1.7336 4.71377 GPRESSAVG: 41628500 0.475417 -3.50084 -7.83962 -2.72332 -6.93967 -0.2953 -6.99646 1.34831 5.82697 TIMING: 41628500 CPU: 28498.3, 0.00972558/step Wall: 28498.3, 0.00972558/step, 22.616 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41628500 1927.4585 10357.0023 6870.5870 96.5523 -81430.8112 325.1001 0.0000 0.0000 24509.3887 -37344.7224 311.4685 -61854.1111 -37169.0262 309.6291 -5.1177 25.3498 346614.8711 -0.4195 -0.2124 PRESSURE: 41629000 -453.34 159.495 -360.249 159.495 -397.828 -29.1548 -360.249 -29.1548 319.009 GPRESSURE: 41629000 -429.426 145.613 -194.972 215.249 -370.357 106.25 -139.083 -127.854 366.095 PRESSAVG: 41629000 -55.2422 5.11817 36.9683 5.11817 25.9573 -1.39393 36.9683 -1.39393 -2.94029 GPRESSAVG: 41629000 -56.8019 8.52667 34.937 5.14866 26.2902 -1.46987 35.6591 -0.520411 -2.95031 TIMING: 41629000 CPU: 28503.1, 0.00962604/step Wall: 28503.1, 0.00962604/step, 22.3832 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41629000 1936.2952 10483.9088 6859.4255 103.7074 -81420.3301 459.0013 0.0000 0.0000 24505.9509 -37072.0410 311.4248 -61577.9919 -36890.5354 310.3811 -177.3865 -144.5627 348332.0987 -10.7417 -11.1540 PRESSURE: 41629500 65.2201 -39.4025 -159.411 -39.4025 401.045 29.2026 -159.411 29.2026 93.0075 GPRESSURE: 41629500 195.314 -10.2255 -190.312 33.4468 249.432 115.076 -152.194 -64.1239 73.2607 PRESSAVG: 41629500 28.8605 -28.2012 21.6432 -28.2012 -3.92204 -23.6527 21.6432 -23.6527 -12.2906 GPRESSAVG: 41629500 30.4661 -27.6194 22.5655 -28.1535 -3.52235 -23.7325 22.9658 -21.7175 -13.3572 TIMING: 41629500 CPU: 28508, 0.00966225/step Wall: 28508, 0.00966226/step, 22.4661 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41629500 1901.8956 10296.2834 6860.8611 90.1612 -81730.3112 593.5091 0.0000 0.0000 24208.1288 -37779.4720 307.6401 -61987.6009 -37606.1686 309.0271 186.4242 172.6691 347840.4757 4.2160 4.5288 LDB: ============= START OF LOAD BALANCING ============== 28512.1 LDB: ============== END OF LOAD BALANCING =============== 28512.1 LDB: =============== DONE WITH MIGRATION ================ 28512.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28512.5 LDB: Largest compute 2466 load 0.044113 is 13.3% of average load 0.330829 LDB: Average compute 0.012461 is 3.8% of average load 0.330829 LDB: TIME 28512.5 LOAD: AVG 0.330829 MAX 0.360184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28512.5 LOAD: AVG 0.330829 MAX 0.360184 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28512.5 LOAD: AVG 0.330829 MAX 0.350343 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28512.5 LDB: =============== DONE WITH MIGRATION ================ 28512.5 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 679.143 -280.564 290.97 -280.564 -71.4604 457.4 290.97 457.4 82.1787 GPRESSURE: 41630000 672.11 -294.208 294.839 15.1644 -119.68 417.37 265.631 427.938 210.636 PRESSAVG: 41630000 23.2611 -5.86023 7.02757 -5.86023 3.20898 37.3601 7.02757 37.3601 -5.64852 GPRESSAVG: 41630000 21.9219 -5.3963 6.94058 -6.27832 2.03762 36.0323 6.10036 36.6503 -5.39386 TIMING: 41630000 CPU: 28512.8, 0.00963614/step Wall: 28512.8, 0.00963614/step, 22.404 hours remaining, 3926.648438 MB of memory 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 1906.9539 10434.8752 6811.4191 90.1352 -81728.8763 592.4876 0.0000 0.0000 24423.4667 -37469.5385 310.3766 -61893.0052 -37294.6505 308.0078 229.9537 254.3551 348008.7401 6.9405 6.1886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41630000 PRESSURE: 41630500 -164.15 296.574 108.026 296.574 -314.583 260.513 108.026 260.513 -420.245 GPRESSURE: 41630500 -148.954 205.831 283.01 180.999 -180.993 333.089 -1.71114 408.426 -510.053 PRESSAVG: 41630500 35.9504 -20.1077 4.71997 -20.1077 -68.1189 -33.521 4.71997 -33.521 7.61387 GPRESSAVG: 41630500 35.9812 -20.0385 5.49889 -19.6622 -68.8783 -32.1597 4.81197 -35.5852 8.18294 TIMING: 41630500 CPU: 28517.6, 0.00965464/step Wall: 28517.6, 0.00965463/step, 22.4457 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41630500 1977.3891 10556.5849 6926.5667 75.6190 -81737.0974 559.6544 0.0000 0.0000 24388.7968 -37252.4865 309.9360 -61641.2834 -37083.5517 308.7703 -299.6594 -280.0000 348564.5563 -8.1849 -8.2381 PRESSURE: 41631000 -109.62 -420.671 -58.2301 -420.671 172.821 86.2109 -58.2301 86.2109 -466.576 GPRESSURE: 41631000 -121.167 -350.742 -97.5432 -473.244 178.116 -21.1817 43.9446 -17.1748 -456.042 PRESSAVG: 41631000 -73.9936 -58.4274 8.46246 -58.4274 77.7771 28.3399 8.46246 28.3399 -6.93186 GPRESSAVG: 41631000 -72.9114 -57.9093 9.48538 -60.6504 75.0409 27.113 9.62161 26.7381 -7.73962 TIMING: 41631000 CPU: 28522.5, 0.00971325/step Wall: 28522.5, 0.00971325/step, 22.5806 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41631000 1922.1460 10635.8747 6932.0797 98.9362 -81708.0197 562.1582 0.0000 0.0000 24246.7151 -37310.1098 308.1304 -61556.8249 -37146.1655 310.4563 -134.4584 -133.0313 349373.0017 -1.0495 -1.8700 LDB: ============= START OF LOAD BALANCING ============== 28527.6 LDB: ============== END OF LOAD BALANCING =============== 28527.6 LDB: =============== DONE WITH MIGRATION ================ 28527.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28528 LDB: Largest compute 2464 load 0.042280 is 12.7% of average load 0.331882 LDB: Average compute 0.012522 is 3.8% of average load 0.331882 LDB: TIME 28528 LOAD: AVG 0.331882 MAX 0.357134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28528 LOAD: AVG 0.331882 MAX 0.357134 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28528 LOAD: AVG 0.331882 MAX 0.350174 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28528 LDB: =============== DONE WITH MIGRATION ================ 28528 Info: useSync: 1 useProxySync: 0 PRESSURE: 41631500 -20.0416 217.338 -47.9129 217.338 -178.315 -298.179 -47.9129 -298.179 173.116 GPRESSURE: 41631500 -128.218 54.7172 -39.5474 78.7595 -17.3095 -202.386 -116.008 -186.99 174.365 PRESSAVG: 41631500 45.3092 -9.76074 42.2764 -9.76074 -13.153 -86.6783 42.2764 -86.6783 10.6645 GPRESSAVG: 41631500 45.6216 -8.82961 41.0954 -9.89423 -12.0992 -86.4305 45.4301 -86.3409 9.1006 TIMING: 41631500 CPU: 28527.3, 0.00972173/step Wall: 28527.3, 0.00972173/step, 22.599 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41631500 1935.7768 10494.8652 6889.1623 92.5449 -81689.2814 587.6050 0.0000 0.0000 24331.5087 -37357.8186 309.2080 -61689.3272 -37181.2023 309.6683 -8.4137 9.6125 348453.6162 14.2736 14.2077 PRESSURE: 41632000 -51.7723 21.9542 -309.832 21.9542 -755.992 167.095 -309.832 167.095 13.3598 GPRESSURE: 41632000 -142.43 -109.86 -261.002 -45.976 -511.753 83.9551 -292.914 265.082 -152.742 PRESSAVG: 41632000 -4.40727 -36.8421 6.45606 -36.8421 -2.44608 -56.726 6.45606 -56.726 1.63186 GPRESSAVG: 41632000 -4.02485 -36.7572 9.17798 -37.3907 -3.05479 -59.5056 5.06536 -58.4816 1.89629 TIMING: 41632000 CPU: 28532.2, 0.00964967/step Wall: 28532.2, 0.00964967/step, 22.4301 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41632000 2000.3893 10490.3506 6970.9390 89.3233 -81358.6933 613.5732 0.0000 0.0000 24312.3186 -36881.7992 308.9641 -61194.1178 -36704.1876 310.1555 -264.8015 -268.9751 351362.3341 -1.7405 -1.7278 PRESSURE: 41632500 430.341 -68.1605 -58.0189 -68.1605 12.2575 -359.555 -58.0189 -359.555 607.654 GPRESSURE: 41632500 528.818 -121.723 -185.511 -39.9317 -15.903 -234.879 -27.7965 -206.365 556.858 PRESSAVG: 41632500 4.32347 -25.8028 -34.8827 -25.8028 -5.05383 28.9948 -34.8827 28.9948 -30.8428 GPRESSAVG: 41632500 4.61891 -26.7729 -36.9622 -26.0772 -3.71998 28.9875 -35.3167 29.5664 -32.2453 TIMING: 41632500 CPU: 28537, 0.00960621/step Wall: 28537, 0.00960621/step, 22.3278 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41632500 1884.9491 10490.0197 6944.6819 77.1057 -81378.6536 667.3531 0.0000 0.0000 24417.1746 -36897.3695 310.2966 -61314.5442 -36716.2278 310.6154 350.0843 356.5913 351413.9400 -10.5244 -10.4488 LDB: ============= START OF LOAD BALANCING ============== 28543 LDB: ============== END OF LOAD BALANCING =============== 28543 LDB: =============== DONE WITH MIGRATION ================ 28543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28543.4 LDB: Largest compute 112 load 0.044784 is 13.6% of average load 0.329329 LDB: Average compute 0.012455 is 3.8% of average load 0.329329 LDB: TIME 28543.4 LOAD: AVG 0.329329 MAX 0.353154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28543.4 LOAD: AVG 0.329329 MAX 0.353154 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28543.4 LOAD: AVG 0.329329 MAX 0.347571 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28543.4 LDB: =============== DONE WITH MIGRATION ================ 28543.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41633000 133.385 284.67 -59.2783 284.67 -234.764 -6.723 -59.2783 -6.723 415.261 GPRESSURE: 41633000 242.189 244.387 -264.625 107.313 -236.322 -77.7618 -115.458 -10.0033 356.045 PRESSAVG: 41633000 35.5711 -11.3765 -31.3065 -11.3765 -72.9574 -10.0265 -31.3065 -10.0265 -21.7752 GPRESSAVG: 41633000 33.6341 -10.8966 -32.822 -10.4784 -72.853 -8.77009 -31.8487 -13.1451 -20.6921 TIMING: 41633000 CPU: 28541.8, 0.00962721/step Wall: 28541.8, 0.00962721/step, 22.3752 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41633000 1888.5764 10496.8443 6863.1726 102.3238 -81636.1785 839.2527 0.0000 0.0000 24521.8431 -36924.1656 311.6268 -61446.0087 -36752.4346 310.9631 104.6273 120.6372 350834.1508 -19.7205 -19.9704 PRESSURE: 41633500 427.61 -180.08 -81.1716 -180.08 99.6084 229.952 -81.1716 229.952 553.983 GPRESSURE: 41633500 465.107 -154.017 -113.419 -24.514 212.071 107.406 -81.4591 319.136 421.042 PRESSAVG: 41633500 21.6387 10.3821 12.7463 10.3821 0.433467 30.2499 12.7463 30.2499 -6.47984 GPRESSAVG: 41633500 21.8216 9.04882 12.4607 10.4049 -0.134135 28.778 12.1277 29.7763 -7.00668 TIMING: 41633500 CPU: 28546.6, 0.00963819/step Wall: 28546.6, 0.00963819/step, 22.3994 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41633500 1864.1569 10370.4749 6956.0604 87.3834 -81752.6224 859.8924 0.0000 0.0000 24288.4075 -37326.2469 308.6602 -61614.6545 -37139.0608 309.7636 360.4003 366.0733 350249.4216 5.1974 4.8936 PRESSURE: 41634000 -354.484 100.37 -166.688 100.37 -310.393 -501.934 -166.688 -501.934 -86.9388 GPRESSURE: 41634000 -454.134 143.425 -123.661 126.173 -322.162 -615.101 -207.791 -345.897 48.82 PRESSAVG: 41634000 -2.81663 13.8561 -42.5789 13.8561 5.3553 20.1683 -42.5789 20.1683 0.859526 GPRESSAVG: 41634000 -3.5167 15.8037 -41.7451 13.3333 4.761 21.0783 -42.2863 21.0185 1.79378 TIMING: 41634000 CPU: 28551.4, 0.00970196/step Wall: 28551.4, 0.00970196/step, 22.5463 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41634000 1872.9311 10527.8557 6916.6441 93.1688 -81297.2618 377.0214 0.0000 0.0000 24332.5329 -37177.1079 309.2210 -61509.6408 -37001.6990 309.2958 -250.6052 -242.4918 349638.9675 1.1327 1.0127 PRESSURE: 41634500 280.405 192.094 -151.077 192.094 395.081 355.034 -151.077 355.034 562.52 GPRESSURE: 41634500 179.966 127.661 -307.103 250.628 570.164 260.608 -293.543 130.452 570.928 PRESSAVG: 41634500 23.2863 -4.00367 40.1075 -4.00367 -18.7791 0.04766 40.1075 0.0476601 26.0674 GPRESSAVG: 41634500 23.3085 -6.35825 39.7879 -4.02869 -17.1147 -0.791691 40.8911 0.539033 25.3005 TIMING: 41634500 CPU: 28556.3, 0.00966869/step Wall: 28556.3, 0.00966869/step, 22.4676 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41634500 1923.0336 10469.1495 6907.7088 92.4639 -81669.6566 812.3075 0.0000 0.0000 24447.2329 -37017.7604 310.6786 -61464.9933 -36832.8952 309.6985 412.6688 440.3528 349388.0969 10.1915 10.4981 LDB: ============= START OF LOAD BALANCING ============== 28558.5 LDB: ============== END OF LOAD BALANCING =============== 28558.5 LDB: =============== DONE WITH MIGRATION ================ 28558.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28558.9 LDB: Largest compute 78 load 0.043859 is 13.3% of average load 0.329354 LDB: Average compute 0.012431 is 3.8% of average load 0.329354 LDB: TIME 28558.9 LOAD: AVG 0.329354 MAX 0.355041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28558.9 LOAD: AVG 0.329354 MAX 0.355041 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28558.9 LOAD: AVG 0.329354 MAX 0.348219 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28558.9 LDB: =============== DONE WITH MIGRATION ================ 28558.9 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 354.064 102.829 -12.9559 102.829 295.669 -91.9586 -12.9559 -91.9586 641.143 GPRESSURE: 41635000 271.238 103.765 -53.4834 332.651 300.456 47.5842 -195.027 -95.2901 711.868 PRESSAVG: 41635000 34.4263 -12.3515 -6.62664 -12.3515 -70.5824 54.9582 -6.62664 54.9582 -28.5248 GPRESSAVG: 41635000 33.1281 -12.1278 -6.49499 -12.0897 -70.4968 54.6509 -8.71288 54.3201 -29.9694 TIMING: 41635000 CPU: 28561.1, 0.00975309/step Wall: 28561.1, 0.00975309/step, 22.6624 hours remaining, 3926.648438 MB of memory 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 1838.8968 10472.2219 6856.7072 84.7616 -81686.7910 814.9185 0.0000 0.0000 24199.7981 -37419.4869 307.5342 -61619.2850 -37248.6560 310.1500 430.2921 427.8539 349654.9755 -21.5603 -22.4460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41635000 PRESSURE: 41635500 634.072 -195.334 -190.831 -195.334 479.404 145.105 -190.831 145.105 386.675 GPRESSURE: 41635500 518.852 -248.95 -100.034 -220.877 626.17 55.3097 -30.9027 52.0964 450.97 PRESSAVG: 41635500 0.274692 6.31415 32.7146 6.31415 71.9164 58.1308 32.7146 58.1308 11.831 GPRESSAVG: 41635500 -0.329264 5.53559 34.2185 6.2188 71.9199 56.588 32.3429 58.0267 11.5333 TIMING: 41635500 CPU: 28566.1, 0.00981846/step Wall: 28566.1, 0.00981846/step, 22.8129 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41635500 1844.1117 10407.1967 6857.8597 99.4646 -81482.1971 620.7540 0.0000 0.0000 24488.5820 -37164.2284 311.2041 -61652.8104 -36985.7734 309.3295 500.0504 531.9972 348903.7918 28.0074 27.7080 PRESSURE: 41636000 355.798 330.893 290.06 330.893 208.503 321.541 290.06 321.541 34.5936 GPRESSURE: 41636000 322.775 182.298 275.178 358.103 245.766 192.116 165.193 267.168 159.126 PRESSAVG: 41636000 41.5396 28.8606 8.50985 28.8606 -38.8009 42.5567 8.50985 42.5567 -9.33864 GPRESSAVG: 41636000 39.2545 28.3892 7.25624 30.1358 -36.6478 42.4853 7.82082 42.3005 -8.80343 TIMING: 41636000 CPU: 28570.9, 0.00965816/step Wall: 28570.9, 0.00965816/step, 22.4391 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41636000 1876.5640 10351.6426 6918.8612 84.9701 -81011.1258 407.9331 0.0000 0.0000 24551.5589 -36819.5959 312.0044 -61371.1548 -36634.9705 310.2893 199.6317 242.5557 349979.3536 -2.2000 -2.0656 LDB: ============= START OF LOAD BALANCING ============== 28574.1 LDB: ============== END OF LOAD BALANCING =============== 28574.1 LDB: =============== DONE WITH MIGRATION ================ 28574.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28574.5 LDB: Largest compute 112 load 0.042476 is 12.9% of average load 0.330137 LDB: Average compute 0.012457 is 3.8% of average load 0.330137 LDB: TIME 28574.5 LOAD: AVG 0.330137 MAX 0.355124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28574.5 LOAD: AVG 0.330137 MAX 0.355124 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28574.5 LOAD: AVG 0.330137 MAX 0.349268 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28574.5 LDB: =============== DONE WITH MIGRATION ================ 28574.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41636500 336.992 92.9832 79.2113 92.9832 -189.369 54.1767 79.2113 54.1767 -52.9708 GPRESSURE: 41636500 320.861 271.304 55.173 -10.2927 53.1856 51.343 46.3445 210.326 -222.408 PRESSAVG: 41636500 13.4538 22.685 -45.0254 22.685 12.3141 7.72403 -45.0254 7.72403 2.57712 GPRESSAVG: 41636500 12.0321 23.2997 -45.0068 19.7851 14.4109 7.04764 -43.6422 8.47019 0.723097 TIMING: 41636500 CPU: 28575.7, 0.00971525/step Wall: 28575.7, 0.00971525/step, 22.5704 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41636500 1864.1470 10491.8981 6843.7294 90.2285 -81335.7278 617.4301 0.0000 0.0000 24679.8515 -36748.4432 313.6348 -61428.2947 -36561.5295 311.4829 31.5510 50.5464 351349.0139 9.4483 9.0554 PRESSURE: 41637000 10.6313 102.406 -10.0062 102.406 -31.3561 -34.0878 -10.0062 -34.0878 -126.739 GPRESSURE: 41637000 -22.5471 276.894 -215.241 -183.968 58.0036 118.956 -84.2421 72.7074 -99.115 PRESSAVG: 41637000 -20.9357 45.4949 -29.6874 45.4949 -0.61027 -10.6885 -29.6874 -10.6885 -6.28725 GPRESSAVG: 41637000 -20.2878 43.8869 -30.7267 45.6465 -0.762259 -11.3059 -28.8477 -11.8468 -5.25755 TIMING: 41637000 CPU: 28580.6, 0.00961443/step Wall: 28580.6, 0.00961443/step, 22.3349 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41637000 1963.0224 10533.4885 6933.3177 91.4263 -81278.4766 547.9861 0.0000 0.0000 24372.3598 -36836.8757 309.7271 -61209.2355 -36672.6365 311.3252 -49.1547 -21.2195 349041.6323 -9.2777 -8.7692 PRESSURE: 41637500 -79.764 -144.439 68.2279 -144.439 484.78 304.456 68.2279 304.456 17.4003 GPRESSURE: 41637500 72.7522 -80.6486 85.4035 -399.715 376.264 76.4378 -3.33738 361.92 -8.4025 PRESSAVG: 41637500 -17.7128 44.6553 -24.8392 44.6553 51.1995 10.0841 -24.8392 10.0841 -21.0184 GPRESSAVG: 41637500 -15.7393 43.5896 -23.6493 45.3345 49.9567 8.4362 -26.5135 10.5959 -23.341 TIMING: 41637500 CPU: 28585.4, 0.00963058/step Wall: 28585.4, 0.00963058/step, 22.371 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41637500 1914.2602 10518.0536 6961.4049 92.8069 -81552.7964 616.9686 0.0000 0.0000 24615.6383 -36833.6639 312.8187 -61449.3022 -36650.2376 312.1031 140.8055 146.8711 347805.6107 4.1561 3.6255 LDB: ============= START OF LOAD BALANCING ============== 28589.5 LDB: ============== END OF LOAD BALANCING =============== 28589.5 LDB: =============== DONE WITH MIGRATION ================ 28589.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28589.9 LDB: Largest compute 2560 load 0.041738 is 12.6% of average load 0.330388 LDB: Average compute 0.012539 is 3.8% of average load 0.330388 LDB: TIME 28589.9 LOAD: AVG 0.330388 MAX 0.35555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28589.9 LOAD: AVG 0.330388 MAX 0.35555 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28589.9 LOAD: AVG 0.330388 MAX 0.349818 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28589.9 LDB: =============== DONE WITH MIGRATION ================ 28589.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41638000 519.596 -25.3989 521.623 -25.3989 -255.574 -79.0641 521.623 -79.0641 518.599 GPRESSURE: 41638000 516.74 -237.526 474.831 -164.696 -146.653 -3.96884 295.96 -157.641 519.453 PRESSAVG: 41638000 62.8272 18.2759 22.7976 18.2759 -43.1129 61.954 22.7976 61.954 -21.9555 GPRESSAVG: 41638000 62.373 18.3746 21.4184 18.9315 -43.2514 61.6817 23.8351 61.1037 -20.9665 TIMING: 41638000 CPU: 28590.2, 0.00971271/step Wall: 28590.2, 0.00971271/step, 22.5605 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41638000 1923.5069 10468.6242 6860.6778 82.6706 -81322.8896 630.6989 0.0000 0.0000 24244.2710 -37112.4402 308.0994 -61356.7112 -36933.2557 311.2150 260.8734 296.5130 349689.4222 -0.7471 -0.6150 PRESSURE: 41638500 566.461 327.533 30.2518 327.533 191.341 15.3978 30.2518 15.3978 189.527 GPRESSURE: 41638500 528.31 364.73 56.1815 257.747 282.79 -0.320936 42.5588 -71.6683 281.991 PRESSAVG: 41638500 45.2493 8.18145 3.91335 8.18145 10.443 -26.3477 3.91335 -26.3477 7.52859 GPRESSAVG: 41638500 43.4212 9.89442 5.5831 8.62743 10.895 -27.5813 5.67924 -26.8797 7.64164 TIMING: 41638500 CPU: 28595.1, 0.00972152/step Wall: 28595.1, 0.00972152/step, 22.5796 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41638500 1909.8702 10453.1702 6968.8367 94.4366 -81481.0245 665.1313 0.0000 0.0000 24278.7863 -37110.7932 308.5380 -61389.5795 -36935.4471 310.2912 315.7762 364.3636 349464.7955 21.0737 20.6526 PRESSURE: 41639000 274.264 14.0228 23.0262 14.0228 6.36265 -236.159 23.0262 -236.159 74.5942 GPRESSURE: 41639000 267.464 -25.418 70.4565 -106.966 52.1795 -342.791 30.2263 -344.121 77.3316 PRESSAVG: 41639000 29.8665 24.888 26.8583 24.888 7.80935 -13.9444 26.8583 -13.9444 -7.02564 GPRESSAVG: 41639000 31.2669 26.0039 26.9755 24.9525 7.30943 -13.5564 27.1344 -11.2484 -7.27571 TIMING: 41639000 CPU: 28599.9, 0.00964139/step Wall: 28599.9, 0.00964139/step, 22.3921 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41639000 1876.1540 10353.6515 6884.0773 87.1079 -81625.6177 549.5175 0.0000 0.0000 24451.1837 -37423.9258 310.7288 -61875.1095 -37248.0744 309.3868 118.4070 132.3250 349244.5967 10.2167 10.4335 LDB: ============= START OF LOAD BALANCING ============== 28605 LDB: ============== END OF LOAD BALANCING =============== 28605 LDB: =============== DONE WITH MIGRATION ================ 28605 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28605.4 LDB: Largest compute 2466 load 0.042197 is 12.8% of average load 0.329998 LDB: Average compute 0.012467 is 3.8% of average load 0.329998 LDB: TIME 28605.4 LOAD: AVG 0.329998 MAX 0.357585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28605.4 LOAD: AVG 0.329998 MAX 0.357585 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28605.4 LOAD: AVG 0.329998 MAX 0.348928 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28605.4 LDB: =============== DONE WITH MIGRATION ================ 28605.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41639500 554.439 -140.1 -41.2595 -140.1 -92.9089 -138.812 -41.2595 -138.812 -79.4246 GPRESSURE: 41639500 579.93 -168.677 -104.999 -258.812 -169.381 -219.387 181.872 -63.3215 -16.8851 PRESSAVG: 41639500 5.26828 21.039 -3.2417 21.039 29.6227 13.73 -3.2417 13.73 35.2319 GPRESSAVG: 41639500 3.96233 21.4573 -3.79687 21.7337 28.3663 14.4149 -1.0394 15.6699 34.9791 TIMING: 41639500 CPU: 28604.7, 0.00965155/step Wall: 28604.7, 0.00965155/step, 22.4144 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41639500 1937.5612 10378.4641 6891.9316 86.7115 -81524.9356 642.4156 0.0000 0.0000 24296.7564 -37291.0952 308.7663 -61587.8515 -37114.1226 308.5634 127.3685 131.2213 348183.6864 23.3743 22.4359 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 -125.425 169.297 121.894 169.297 -152.229 -415.448 121.894 -415.448 -321.972 GPRESSURE: 41640000 -69.1209 73.0347 192.259 112.187 -86.8054 -294.851 18.0313 -265.839 -383.735 PRESSAVG: 41640000 -67.7265 19.941 -10.8247 19.941 66.6979 -65.9269 -10.8247 -65.9269 -30.2039 GPRESSAVG: 41640000 -67.4908 22.9952 -11.0994 21.317 65.8738 -65.518 -11.9188 -63.9599 -30.885 TIMING: 41640000 CPU: 28609.6, 0.00966334/step Wall: 28609.6, 0.00966334/step, 22.4404 hours remaining, 3926.648438 MB of memory 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 1868.8616 10472.3892 6940.7700 96.0594 -81153.8836 483.7888 0.0000 0.0000 24211.1221 -37080.8925 307.6781 -61292.0146 -36897.8397 309.8443 -199.8751 -179.8871 349832.8033 -10.4109 -10.8340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41640000 PRESSURE: 41640500 231.278 309.598 -109.489 309.598 283.288 49.318 -109.489 49.318 -334.568 GPRESSURE: 41640500 201.566 251.608 -87.8955 260.333 254.533 -99.7822 -154.499 60.8466 -232.562 PRESSAVG: 41640500 15.7477 34.4925 -7.5152 34.4925 39.0892 36.4248 -7.5152 36.4248 -27.4378 GPRESSAVG: 41640500 17.94 33.7325 -9.12593 35.6566 38.6701 36.8009 -6.3789 35.1602 -26.132 TIMING: 41640500 CPU: 28614.4, 0.00971122/step Wall: 28614.4, 0.00971122/step, 22.5503 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41640500 1889.6084 10585.2744 6887.4276 89.5138 -81486.5409 657.3402 0.0000 0.0000 24541.9599 -36835.4166 311.8824 -61377.3765 -36649.5205 311.3851 59.9996 74.5122 349275.8346 9.1330 10.1594 LDB: ============= START OF LOAD BALANCING ============== 28620.4 LDB: ============== END OF LOAD BALANCING =============== 28620.4 LDB: =============== DONE WITH MIGRATION ================ 28620.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28620.8 LDB: Largest compute 2466 load 0.041698 is 12.6% of average load 0.330774 LDB: Average compute 0.012451 is 3.8% of average load 0.330774 LDB: TIME 28620.8 LOAD: AVG 0.330774 MAX 0.359463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28620.8 LOAD: AVG 0.330774 MAX 0.359463 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28620.8 LOAD: AVG 0.330774 MAX 0.349795 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28620.8 LDB: =============== DONE WITH MIGRATION ================ 28620.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41641000 507.48 -293.003 -25.6737 -293.003 565.869 337.288 -25.6737 337.288 312.137 GPRESSURE: 41641000 495.305 -333.71 138.954 -195.462 499.654 420.512 188.026 283.144 455.008 PRESSAVG: 41641000 -41.8365 3.61026 -35.4476 3.61026 56.6182 19.8363 -35.4476 19.8363 5.02142 GPRESSAVG: 41641000 -40.5164 4.98103 -33.6764 5.08835 57.396 21.3217 -35.5393 19.2939 4.9009 TIMING: 41641000 CPU: 28619.2, 0.00962669/step Wall: 28619.2, 0.00962669/step, 22.3526 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41641000 1901.1309 10368.7251 6924.8734 104.6776 -81446.0226 622.8836 0.0000 0.0000 24619.7587 -36903.9733 312.8711 -61523.7320 -36731.7280 312.0879 461.8287 483.3224 350089.0722 6.6010 7.2602 PRESSURE: 41641500 389.592 119.705 103.826 119.705 403.913 -130.163 103.826 -130.163 262.982 GPRESSURE: 41641500 498.101 99.504 129.793 10.2932 397.454 -125.989 35.1066 -248.54 206.858 PRESSAVG: 41641500 -57.3325 -14.9887 -0.499388 -14.9887 42.5159 -21.4169 -0.499388 -21.4169 12.5078 GPRESSAVG: 41641500 -58.2422 -16.615 -0.794489 -16.4055 43.2547 -24.0158 -0.953854 -23.223 12.9065 TIMING: 41641500 CPU: 28624, 0.0096313/step Wall: 28624, 0.0096313/step, 22.362 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41641500 1873.5246 10521.8297 6876.9352 95.8721 -81665.6401 843.6973 0.0000 0.0000 24526.4698 -36927.3114 311.6856 -61453.7812 -36745.7695 311.7026 352.1621 367.4709 349445.5413 -0.7696 -0.6937 PRESSURE: 41642000 -140.003 306.479 99.0377 306.479 -261.205 204.844 99.0377 204.844 245.218 GPRESSURE: 41642000 103.31 43.9401 84.1402 234.372 -356.564 126.781 225.58 55.8 108.537 PRESSAVG: 41642000 -85.8632 -44.8945 5.2724 -44.8945 12.3433 50.0782 5.2724 50.0782 1.72194 GPRESSAVG: 41642000 -87.0098 -43.3973 4.53656 -45.8519 12.1467 50.4039 4.90865 50.6375 0.85503 TIMING: 41642000 CPU: 28628.9, 0.00967368/step Wall: 28628.9, 0.00967368/step, 22.4591 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41642000 1923.9989 10482.4007 6815.9861 90.3992 -81701.6553 628.6160 0.0000 0.0000 24363.4684 -37396.7859 309.6141 -61760.2543 -37220.5121 309.7801 -51.9967 -48.2391 349085.9057 -23.9327 -24.6694 PRESSURE: 41642500 -420.603 -22.396 -161.334 -22.396 -212.362 213.059 -161.334 213.059 305.674 GPRESSURE: 41642500 -349.914 60.689 -278.828 -47.8032 -127.501 134.02 -58.9384 176.778 195.442 PRESSAVG: 41642500 79.596 -24.0264 30.3633 -24.0264 -99.0858 31.3006 30.3633 31.3006 6.57994 GPRESSAVG: 41642500 79.1795 -26.1366 28.811 -23.0904 -97.2805 30.746 33.2238 32.0202 4.46516 TIMING: 41642500 CPU: 28633.7, 0.0096078/step Wall: 28633.7, 0.0096078/step, 22.3048 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41642500 1961.1688 10445.1558 6905.1036 100.0469 -81413.2012 658.5805 0.0000 0.0000 24236.1542 -37106.9914 307.9962 -61343.1456 -36930.6774 309.2198 -109.0970 -93.9911 349761.7541 -4.3033 -4.5453 LDB: ============= START OF LOAD BALANCING ============== 28635.9 LDB: ============== END OF LOAD BALANCING =============== 28635.9 LDB: =============== DONE WITH MIGRATION ================ 28635.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28636.3 LDB: Largest compute 119 load 0.042460 is 12.9% of average load 0.329247 LDB: Average compute 0.012458 is 3.8% of average load 0.329247 LDB: TIME 28636.3 LOAD: AVG 0.329247 MAX 0.352748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28636.3 LOAD: AVG 0.329247 MAX 0.352748 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28636.3 LOAD: AVG 0.329247 MAX 0.348446 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28636.3 LDB: =============== DONE WITH MIGRATION ================ 28636.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41643000 162.092 247.601 207.07 247.601 27.4404 306.179 207.07 306.179 631.711 GPRESSURE: 41643000 277.432 246.812 150.448 161.803 115.776 149.267 285.484 217.949 532.212 PRESSAVG: 41643000 69.5266 19.7016 14.4842 19.7016 -13.8182 -2.94046 14.4842 -2.94046 10.1372 GPRESSAVG: 41643000 69.0969 20.9802 17.0418 22.177 -15.1057 -4.16547 13.2988 -4.24283 11.4634 TIMING: 41643000 CPU: 28638.5, 0.0096662/step Wall: 28638.5, 0.0096662/step, 22.439 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41643000 1904.1004 10428.3177 6920.8605 87.6347 -81380.3585 624.8911 0.0000 0.0000 24673.6227 -36740.9314 313.5556 -61414.5541 -36555.8691 310.8311 273.7479 308.4734 350097.9536 21.9485 21.8182 PRESSURE: 41643500 -535.471 124.108 109.511 124.108 -771.726 -250.602 109.511 -250.602 256.865 GPRESSURE: 41643500 -448.779 36.2412 160.74 45.9808 -595.266 -338.952 85.1692 -302.391 53.4067 PRESSAVG: 41643500 -22.9692 -5.27966 33.2864 -5.27966 -35.9663 23.6237 33.2864 23.6237 -11.2511 GPRESSAVG: 41643500 -21.7464 -5.80999 30.5363 -6.77064 -35.6446 25.5662 30.6941 21.7514 -10.1966 TIMING: 41643500 CPU: 28643.3, 0.00959145/step Wall: 28643.3, 0.00959145/step, 22.2641 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41643500 1855.2425 10419.2783 6919.7395 91.3372 -81223.8623 489.6585 0.0000 0.0000 24524.7307 -36923.8755 311.6635 -61448.6062 -36736.8275 312.0524 -350.1109 -330.2128 349747.1303 -23.3955 -22.5292 PRESSURE: 41644000 -292.141 135.503 -159.964 135.503 143.573 114.212 -159.964 114.212 -103.017 GPRESSURE: 41644000 -296.029 -110.11 -184.621 33.2671 129.691 229.673 -96.3413 295.825 60.4599 PRESSAVG: 41644000 15.7898 2.82621 35.0446 2.82621 -20.6375 32.1836 35.0446 32.1836 28.8996 GPRESSAVG: 41644000 12.7507 2.53203 36.018 2.33158 -19.7369 30.6862 36.4263 33.4322 30.1557 TIMING: 41644000 CPU: 28648.1, 0.00959568/step Wall: 28648.1, 0.00959568/step, 22.2726 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41644000 1878.9370 10357.0808 6951.6516 107.0990 -81743.1442 745.5320 0.0000 0.0000 24349.7287 -37353.1150 309.4395 -61702.8437 -37178.6506 309.9047 -83.8616 -35.2925 350343.6166 8.0173 7.7232 LDB: ============= START OF LOAD BALANCING ============== 28651.3 LDB: ============== END OF LOAD BALANCING =============== 28651.3 LDB: =============== DONE WITH MIGRATION ================ 28651.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28651.6 LDB: Largest compute 119 load 0.042787 is 13.0% of average load 0.330158 LDB: Average compute 0.012490 is 3.8% of average load 0.330158 LDB: TIME 28651.6 LOAD: AVG 0.330158 MAX 0.35267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28651.6 LOAD: AVG 0.330158 MAX 0.35267 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28651.6 LOAD: AVG 0.330158 MAX 0.349525 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28651.7 LDB: =============== DONE WITH MIGRATION ================ 28651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41644500 -689.733 139.266 80.3232 139.266 124.99 260.934 80.3232 260.934 -207.405 GPRESSURE: 41644500 -663.54 -46.9971 135.607 216.898 5.0933 268.27 58.2812 127.31 -102.718 PRESSAVG: 41644500 -33.7982 -30.9447 41.7056 -30.9447 -12.3289 -23.6169 41.7056 -23.6169 10.1711 GPRESSAVG: 41644500 -34.8854 -32.1519 42.291 -29.5273 -11.0575 -23.1639 42.034 -21.8849 10.5165 TIMING: 41644500 CPU: 28652.9, 0.00964119/step Wall: 28652.9, 0.00964119/step, 22.3769 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41644500 1855.6528 10456.6689 6943.9532 94.5786 -81479.8391 474.7899 0.0000 0.0000 24242.3241 -37411.8716 308.0746 -61654.1956 -37233.0483 308.5683 -257.3824 -253.7215 350901.5147 -11.9853 -11.8088 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 -619.302 111.573 166.204 111.573 -240.627 189.402 166.204 189.402 -428.138 GPRESSURE: 41645000 -439.316 152.652 353.238 97.8833 -305.048 164.783 -161.228 269.035 -473.417 PRESSAVG: 41645000 42.35 -47.1916 14.6451 -47.1916 -29.6794 52.2648 14.6451 52.2648 -3.66218 GPRESSAVG: 41645000 41.2183 -46.049 12.5467 -49.6697 -30.516 52.9059 13.8721 51.6012 -3.61436 TIMING: 41645000 CPU: 28657.8, 0.00969289/step Wall: 28657.8, 0.00969289/step, 22.4956 hours remaining, 3926.648438 MB of memory 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 1901.1169 10414.4597 6923.6680 76.3360 -81174.7627 299.9503 0.0000 0.0000 24265.6854 -37293.5466 308.3715 -61559.2319 -37104.4248 308.8827 -429.3557 -405.9271 350364.9700 3.0028 2.3627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41645000 PRESSURE: 41645500 -8.83065 82.106 38.1598 82.106 508.684 84.7779 38.1598 84.7779 -2.1501 GPRESSURE: 41645500 103.398 64.9791 -91.7421 -37.4398 419.804 28.8341 34.1314 -16.0584 14.6863 PRESSAVG: 41645500 41.1187 -43.774 -18.8291 -43.774 -51.1943 -14.1326 -18.8291 -14.1326 -16.3375 GPRESSAVG: 41645500 40.9211 -44.0213 -20.5012 -44.016 -50.9303 -15.0664 -19.5651 -15.3169 -15.9158 TIMING: 41645500 CPU: 28662.6, 0.00958043/step Wall: 28662.6, 0.00958043/step, 22.2333 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41645500 1908.3868 10613.8945 6852.3232 83.6382 -81255.7932 532.3762 0.0000 0.0000 24296.6091 -36968.5652 308.7645 -61265.1744 -36803.4446 309.1645 165.9012 179.2964 350799.7333 -8.8044 -8.6417 LDB: ============= START OF LOAD BALANCING ============== 28666.7 LDB: ============== END OF LOAD BALANCING =============== 28666.7 LDB: =============== DONE WITH MIGRATION ================ 28666.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28667.1 LDB: Largest compute 77 load 0.042323 is 12.8% of average load 0.330312 LDB: Average compute 0.012478 is 3.8% of average load 0.330312 LDB: TIME 28667.1 LOAD: AVG 0.330312 MAX 0.351107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28667.1 LOAD: AVG 0.330312 MAX 0.351107 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28667.1 LOAD: AVG 0.330312 MAX 0.349394 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28667.1 LDB: =============== DONE WITH MIGRATION ================ 28667.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41646000 -17.46 119.319 231.345 119.319 49.1657 36.4839 231.345 36.4839 -345.573 GPRESSURE: 41646000 -152.268 -44.8503 343.54 78.9308 194.907 32.781 187.137 -100.596 -231.368 PRESSAVG: 41646000 -45.3838 -32.8533 3.73741 -32.8533 -38.0246 -42.3487 3.73741 -42.3487 16.7186 GPRESSAVG: 41646000 -46.4233 -34.897 4.35548 -31.1681 -37.321 -41.9965 5.49574 -42.7099 17.3808 TIMING: 41646000 CPU: 28667.4, 0.00962285/step Wall: 28667.4, 0.00962285/step, 22.3304 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41646000 1916.7425 10348.9836 6853.6080 88.8600 -81325.7339 665.7917 0.0000 0.0000 24288.7054 -37163.0427 308.6640 -61451.7481 -36987.1157 310.4118 -104.6225 -62.9099 349717.6758 -22.2299 -22.1212 PRESSURE: 41646500 -336.046 95.1575 61.6904 95.1575 524.817 148.333 61.6904 148.333 276.356 GPRESSURE: 41646500 -198.151 98.8958 76.174 51.2606 370.153 78.8672 -44.2353 94.05 314.706 PRESSAVG: 41646500 20.2446 -58.9423 -16.4706 -58.9423 -32.181 22.5682 -16.4706 22.5682 -13.5337 GPRESSAVG: 41646500 21.2065 -58.6978 -15.4558 -57.9224 -32.4881 23.2485 -15.2104 21.9347 -13.3109 TIMING: 41646500 CPU: 28672.2, 0.00961858/step Wall: 28672.2, 0.00961858/step, 22.3191 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41646500 1914.1538 10490.5249 6980.0965 93.8388 -81256.2396 595.7023 0.0000 0.0000 24257.1412 -36924.7822 308.2629 -61181.9234 -36755.6367 309.9476 155.0422 162.2361 349619.2132 -8.4901 -8.1975 PRESSURE: 41647000 185.562 94.5866 403.081 94.5866 296.181 147.823 403.081 147.823 73.5933 GPRESSURE: 41647000 274.356 51.2052 406.069 132.653 272.012 228.548 342.951 -30.1074 88.893 PRESSAVG: 41647000 21.8201 25.2542 28.4947 25.2542 -14.2269 69.9933 28.4947 69.9933 -6.31989 GPRESSAVG: 41647000 21.6695 25.1845 29.8959 25.2225 -14.6341 69.5036 29.2833 70.5358 -5.33212 TIMING: 41647000 CPU: 28677, 0.00958242/step Wall: 28677, 0.00958242/step, 22.2339 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41647000 1851.3260 10337.2728 6859.9349 100.3720 -81305.1038 759.0397 0.0000 0.0000 24184.6238 -37212.5345 307.3413 -61397.1583 -37032.4432 310.0968 185.1120 211.7535 349898.2436 0.4244 0.5678 LDB: ============= START OF LOAD BALANCING ============== 28682 LDB: ============== END OF LOAD BALANCING =============== 28682 LDB: =============== DONE WITH MIGRATION ================ 28682 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28682.4 LDB: Largest compute 2466 load 0.047406 is 14.3% of average load 0.330364 LDB: Average compute 0.012446 is 3.8% of average load 0.330364 LDB: TIME 28682.4 LOAD: AVG 0.330364 MAX 0.355962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28682.4 LOAD: AVG 0.330364 MAX 0.355962 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28682.4 LOAD: AVG 0.330364 MAX 0.347818 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28682.4 LDB: =============== DONE WITH MIGRATION ================ 28682.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41647500 181.533 100.447 -298.228 100.447 429.597 -138.716 -298.228 -138.716 -351.041 GPRESSURE: 41647500 120.629 -40.6935 -411.11 125.687 448.832 -185.739 -418.623 -123.414 -251.676 PRESSAVG: 41647500 -32.3177 6.11434 -0.119495 6.11434 38.1881 -3.1938 -0.119495 -3.1938 -21.505 GPRESSAVG: 41647500 -31.8805 5.16304 -1.13806 7.22066 38.2625 -3.89592 -0.599519 -3.53619 -21.9837 TIMING: 41647500 CPU: 28681.8, 0.009589/step Wall: 28681.8, 0.009589/step, 22.2478 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41647500 1975.5557 10439.4118 6870.0297 94.9616 -81216.7015 550.3921 0.0000 0.0000 24286.2230 -37000.1276 308.6325 -61286.3505 -36822.8638 309.7413 86.6966 105.9283 350352.6127 -5.2116 -5.2006 PRESSURE: 41648000 422.013 -72.8962 201.031 -72.8962 578.366 -575.726 201.031 -575.726 -348.104 GPRESSURE: 41648000 335.525 -174.718 89.3727 172.315 449.695 -487.991 202.476 -444.391 -180.709 PRESSAVG: 41648000 -37.2079 20.8809 -4.91353 20.8809 7.25537 -80.7834 -4.91353 -80.7834 -19.1853 GPRESSAVG: 41648000 -37.5349 20.7304 -6.18807 19.5478 7.64604 -80.7692 -2.24746 -81.5733 -19.6031 TIMING: 41648000 CPU: 28686.7, 0.00975315/step Wall: 28686.7, 0.00975315/step, 22.6273 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41648000 1870.7653 10307.2660 6988.7441 98.5008 -81059.1306 459.9518 0.0000 0.0000 24569.5953 -36764.3073 312.2336 -61333.9027 -36590.6631 310.3153 217.4251 201.5035 351407.9426 -16.3793 -16.4973 PRESSURE: 41648500 -1006.18 -194.231 247.729 -194.231 -252.37 -20.7762 247.729 -20.7762 -151.087 GPRESSURE: 41648500 -969.092 60.5301 129.331 -5.41132 -213.098 -91.5194 293.181 -43.2544 -149.704 PRESSAVG: 41648500 9.70727 -16.9842 25.1718 -16.9842 23.5318 -27.5845 25.1718 -27.5845 -16.9435 GPRESSAVG: 41648500 8.73077 -13.3996 24.74 -17.7498 24.1333 -28.9825 25.8496 -27.3462 -16.2837 TIMING: 41648500 CPU: 28691.5, 0.0096836/step Wall: 28691.5, 0.0096836/step, 22.4646 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41648500 1947.3117 10369.4589 6936.8480 97.5164 -81212.1092 455.8888 0.0000 0.0000 24224.1091 -37180.9764 307.8431 -61405.0855 -37004.2634 310.0233 -469.8799 -443.9648 350830.4750 5.4318 5.5268 LDB: ============= START OF LOAD BALANCING ============== 28697.5 LDB: ============== END OF LOAD BALANCING =============== 28697.5 LDB: =============== DONE WITH MIGRATION ================ 28697.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28697.9 LDB: Largest compute 2466 load 0.045244 is 13.7% of average load 0.331109 LDB: Average compute 0.012484 is 3.8% of average load 0.331109 LDB: TIME 28697.9 LOAD: AVG 0.331109 MAX 0.359936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28697.9 LOAD: AVG 0.331109 MAX 0.359936 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28697.9 LOAD: AVG 0.331109 MAX 0.350679 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28697.9 LDB: =============== DONE WITH MIGRATION ================ 28697.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41649000 -398.059 284.766 163.906 284.766 -66.938 -116.094 163.906 -116.094 350.726 GPRESSURE: 41649000 -353.689 210.164 73.5182 368.543 -44.2795 -263.342 461.41 -19.1593 329.439 PRESSAVG: 41649000 8.72908 0.407103 -12.9023 0.407103 -2.34812 -12.0493 -12.9023 -12.0493 13.166 GPRESSAVG: 41649000 8.9299 0.770551 -9.99619 1.83436 -1.54138 -10.5371 -12.4836 -11.981 12.8926 TIMING: 41649000 CPU: 28696.3, 0.00967333/step Wall: 28696.3, 0.00967333/step, 22.4394 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41649000 1912.3817 10381.5525 6916.5230 97.9496 -81510.4735 563.6755 0.0000 0.0000 24440.2999 -37198.0913 310.5905 -61638.3911 -37028.3047 309.0550 -38.0903 -22.8429 349636.3871 6.5157 6.7604 PRESSURE: 41649500 -56.567 220.538 203.629 220.538 -199.203 68.4764 203.629 68.4764 -212.094 GPRESSURE: 41649500 -99.7027 193.773 234.237 376.07 -157.258 73.0522 228.801 -64.9528 -180.978 PRESSAVG: 41649500 -60.0879 13.2768 17.8383 13.2768 -11.8333 17.9207 17.8383 17.9207 -10.7889 GPRESSAVG: 41649500 -59.0869 11.9323 17.4727 12.7197 -13.7916 15.827 14.6007 19.5086 -10.7567 TIMING: 41649500 CPU: 28701.1, 0.00958472/step Wall: 28701.1, 0.00958472/step, 22.2325 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41649500 1957.9499 10353.0107 6950.1459 87.9234 -81368.7847 643.9352 0.0000 0.0000 24267.5376 -37108.2821 308.3950 -61375.8197 -36926.7537 309.6663 -155.9546 -145.9795 351862.2564 -27.5700 -27.8784 WRITING COORDINATES TO DCD FILE AT STEP 41650000 WRITING COORDINATES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41650000 -750.692 100.706 133.716 100.706 -420.916 -1.20972 133.716 -1.20972 -15.6489 GPRESSURE: 41650000 -603.199 303.849 93.5459 197.517 -487.381 137.153 169.272 51.4281 -76.2072 PRESSAVG: 41650000 -26.7462 47.7556 22.5637 47.7556 -24.4607 12.8185 22.5637 12.8185 20.9427 GPRESSAVG: 41650000 -26.7219 49.0687 21.8363 48.0663 -25.0387 11.4649 24.4809 12.772 21.0286 TIMING: 41650000 CPU: 28706, 0.00967892/step Wall: 28706, 0.00967892/step, 22.4497 hours remaining, 3926.648438 MB of memory 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 1897.5084 10463.3185 6907.5341 93.2992 -81420.6414 561.1910 0.0000 0.0000 24283.2044 -37214.5858 308.5941 -61497.7902 -37046.3230 309.6355 -395.7523 -388.9290 350380.4643 -10.0880 -10.2440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41650000 WRITING VELOCITIES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41650500 623.532 -69.0822 142.943 -69.0822 234.808 41.4608 142.943 41.4608 141.926 GPRESSURE: 41650500 507.383 -115.152 175.073 -57.3969 315.716 87.8098 -16.8827 108.4 226.455 PRESSAVG: 41650500 -53.5504 -13.3407 21.0517 -13.3407 -3.9314 -1.44416 21.0517 -1.44416 6.85845 GPRESSAVG: 41650500 -51.2093 -14.4588 22.5283 -13.6521 -3.56028 -0.301283 19.4971 -3.74687 6.60945 TIMING: 41650500 CPU: 28710.8, 0.00964708/step Wall: 28710.8, 0.00964708/step, 22.3745 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41650500 1918.9582 10505.4532 6874.6961 96.8596 -81249.3587 604.7227 0.0000 0.0000 24207.9347 -37040.7343 307.6376 -61248.6689 -36872.2060 309.5686 333.4219 349.8515 350084.6061 -16.8745 -16.0534 LDB: ============= START OF LOAD BALANCING ============== 28713 LDB: ============== END OF LOAD BALANCING =============== 28713 LDB: =============== DONE WITH MIGRATION ================ 28713 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28713.4 LDB: Largest compute 2465 load 0.045064 is 13.6% of average load 0.331510 LDB: Average compute 0.012481 is 3.8% of average load 0.331510 LDB: TIME 28713.4 LOAD: AVG 0.33151 MAX 0.358018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28713.4 LOAD: AVG 0.33151 MAX 0.358018 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28713.4 LOAD: AVG 0.33151 MAX 0.351118 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28713.4 LDB: =============== DONE WITH MIGRATION ================ 28713.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41651000 -486.306 94.5583 400.486 94.5583 -77.8469 -119.243 400.486 -119.243 -199.321 GPRESSURE: 41651000 -499.012 17.7988 285.304 183.057 66.5968 -36.9695 491.909 -251.421 -284.066 PRESSAVG: 41651000 8.99746 9.65256 -30.9183 9.65256 -1.54197 30.2348 -30.9183 30.2348 -6.05125 GPRESSAVG: 41651000 9.56231 8.91743 -30.1666 9.31763 -2.2412 30.4084 -31.1593 32.6183 -7.87656 TIMING: 41651000 CPU: 28715.6, 0.00962427/step Wall: 28715.6, 0.00962428/step, 22.3203 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41651000 1915.6875 10362.5342 6819.0394 96.9277 -81274.6740 354.2272 0.0000 0.0000 24457.9957 -37268.2622 310.8154 -61726.2579 -37083.8558 309.6871 -254.4913 -238.8272 349909.9487 0.4681 -0.1852 PRESSURE: 41651500 165.088 -292.396 332.027 -292.396 65.5609 -99.4799 332.027 -99.4799 436.306 GPRESSURE: 41651500 28.2204 -306.892 243.777 -207.74 289.905 -68.6541 413.388 -206.136 368.187 PRESSAVG: 41651500 -3.18407 65.9758 38.645 65.9758 -50.1821 3.67514 38.645 3.67514 -26.0158 GPRESSAVG: 41651500 -5.04307 67.2053 39.2895 64.2168 -50.5727 4.26344 39.8422 2.89307 -26.3163 TIMING: 41651500 CPU: 28720.4, 0.00958731/step Wall: 28720.4, 0.00958731/step, 22.2332 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41651500 1874.9709 10573.0055 6881.3038 96.9896 -81670.9834 622.3544 0.0000 0.0000 24461.4895 -37160.8697 310.8598 -61622.3592 -36987.2126 309.4478 222.3180 228.7708 349246.1034 -26.4607 -27.3107 PRESSURE: 41652000 10.7472 -299.714 31.2375 -299.714 263.413 -151.043 31.2375 -151.043 85.6166 GPRESSURE: 41652000 21.2988 -181.569 105.061 -239.919 222.925 -172.775 189.311 -173.11 238.713 PRESSAVG: 41652000 41.4965 34.7584 -5.70693 34.7584 -45.9948 32.4867 -5.70693 32.4867 12.4507 GPRESSAVG: 41652000 41.1118 35.658 -5.92016 36.3543 -46.1572 31.7635 -4.63688 32.379 13.0254 TIMING: 41652000 CPU: 28725.2, 0.00959064/step Wall: 28725.2, 0.00959064/step, 22.2396 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41652000 1943.0295 10475.7645 6898.4258 91.7299 -81794.7154 951.8738 0.0000 0.0000 24362.1449 -37071.7470 309.5973 -61433.8920 -36898.5395 310.7058 119.9255 160.9792 348656.7155 2.6508 2.6600 LDB: ============= START OF LOAD BALANCING ============== 28728.3 LDB: ============== END OF LOAD BALANCING =============== 28728.3 LDB: =============== DONE WITH MIGRATION ================ 28728.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28728.7 LDB: Largest compute 2466 load 0.044188 is 13.3% of average load 0.331189 LDB: Average compute 0.012513 is 3.8% of average load 0.331189 LDB: TIME 28728.7 LOAD: AVG 0.331189 MAX 0.361641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28728.7 LOAD: AVG 0.331189 MAX 0.361641 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28728.7 LOAD: AVG 0.331189 MAX 0.350727 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28728.7 LDB: =============== DONE WITH MIGRATION ================ 28728.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41652500 -3.08502 260.332 77.8942 260.332 142.52 247.417 77.8942 247.417 186.508 GPRESSURE: 41652500 41.6259 144.018 32.05 242.895 146.264 244.412 56.7691 53.136 195.988 PRESSAVG: 41652500 -10.1331 23.0723 -66.5335 23.0723 -68.7388 -7.45439 -66.5335 -7.45439 -8.58847 GPRESSAVG: 41652500 -10.2548 21.7602 -66.4233 23.3547 -69.5802 -7.35793 -68.99 -8.82213 -8.83792 TIMING: 41652500 CPU: 28730, 0.00970102/step Wall: 28730, 0.00970102/step, 22.4942 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41652500 1864.7280 10552.9133 6880.3902 88.4098 -81682.2787 644.3336 0.0000 0.0000 24486.3078 -37165.1961 311.1752 -61651.5038 -36978.2447 310.6982 108.6477 127.9592 347756.5720 -29.1535 -29.5576 PRESSURE: 41653000 -225.455 27.6322 -224.594 27.6322 -164.619 -123.904 -224.594 -123.904 170.24 GPRESSURE: 41653000 -28.5765 94.3341 -143.422 -22.4704 -191.588 -137.415 -281.417 -109.277 102.166 PRESSAVG: 41653000 -17.9554 0.64474 -53.1103 0.64474 -2.45548 -37.7562 -53.1103 -37.7562 -6.61545 GPRESSAVG: 41653000 -18.4101 1.70285 -55.7212 0.00239872 -2.62101 -38.1383 -53.3161 -36.4702 -5.78439 TIMING: 41653000 CPU: 28734.9, 0.00964356/step Wall: 28734.9, 0.00964356/step, 22.3597 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41653000 1861.1700 10416.8694 6911.9394 86.9630 -81839.1723 756.1483 0.0000 0.0000 24167.8875 -37638.1946 307.1287 -61806.0821 -37471.3909 309.2591 -73.2780 -39.3326 348084.3209 -9.0088 -8.9385 PRESSURE: 41653500 221.399 -169.07 17.6182 -169.07 634.99 -8.98004 17.6182 -8.98004 -170.979 GPRESSURE: 41653500 385.747 -108.783 -5.53063 -189.079 513.776 -21.3074 3.88148 -90.8496 -174.892 PRESSAVG: 41653500 44.25 -60.9589 -67.3345 -60.9589 -5.38997 -43.2274 -67.3345 -43.2274 -2.79178 GPRESSAVG: 41653500 45.1566 -61.6094 -67.2779 -58.1036 -5.29773 -42.2371 -67.9525 -42.2421 -3.75331 TIMING: 41653500 CPU: 28739.6, 0.00954801/step Wall: 28739.6, 0.00954801/step, 22.1368 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41653500 1831.4314 10304.3964 6916.7434 85.5696 -81499.3846 564.0296 0.0000 0.0000 24657.6778 -37139.5365 313.3530 -61797.2142 -36951.4244 309.4884 228.4701 241.5437 350265.6527 12.0228 12.0352 LDB: ============= START OF LOAD BALANCING ============== 28743.7 LDB: ============== END OF LOAD BALANCING =============== 28743.7 LDB: =============== DONE WITH MIGRATION ================ 28743.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28744.1 LDB: Largest compute 2464 load 0.042558 is 12.8% of average load 0.331577 LDB: Average compute 0.012496 is 3.8% of average load 0.331577 LDB: TIME 28744.1 LOAD: AVG 0.331577 MAX 0.362903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28744.1 LOAD: AVG 0.331577 MAX 0.362903 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28744.1 LOAD: AVG 0.331577 MAX 0.350891 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28744.1 LDB: =============== DONE WITH MIGRATION ================ 28744.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41654000 -119.158 -210.114 60.4492 -210.114 -485.454 -282.742 60.4492 -282.742 -60.5917 GPRESSURE: 41654000 -201.661 -103.726 122.592 -295.142 -394.199 -75.9166 -234.4 -255.439 55.6578 PRESSAVG: 41654000 8.91146 -44.1168 -20.6529 -44.1168 29.5503 8.28333 -20.6529 8.28333 -6.1179 GPRESSAVG: 41654000 7.35625 -42.4119 -20.1404 -44.0498 30.9493 8.76108 -20.6701 7.70902 -4.95294 TIMING: 41654000 CPU: 28744.4, 0.00960925/step Wall: 28744.4, 0.00960925/step, 22.2774 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41654000 1898.0732 10491.1721 6919.6547 85.8670 -81717.8848 633.5677 0.0000 0.0000 24447.0426 -37242.5075 310.6762 -61689.5501 -37066.8644 310.6886 -221.7345 -180.0674 349138.0079 10.7813 11.1175 PRESSURE: 41654500 -26.359 -276.053 46.9496 -276.053 -611.163 152.582 46.9496 152.582 244.903 GPRESSURE: 41654500 -89.1679 -210.858 137.968 -213.611 -453.192 164.448 26.3743 251.06 185.084 PRESSAVG: 41654500 32.4583 -38.4628 10.6629 -38.4628 14.028 -32.7524 10.6629 -32.7524 7.04235 GPRESSAVG: 41654500 32.1247 -39.2336 10.5021 -39.7748 15.9019 -32.3325 8.94178 -34.2212 4.85735 TIMING: 41654500 CPU: 28749.2, 0.00955688/step Wall: 28749.2, 0.00955689/step, 22.1547 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41654500 1887.7935 10364.9245 6911.2301 96.4803 -81148.0225 432.2525 0.0000 0.0000 24424.6454 -37030.6962 310.3916 -61455.3416 -36845.5459 309.7652 -130.8732 -119.0920 350068.0031 17.8429 17.6280 WRITING COORDINATES TO DCD FILE AT STEP 41655000 WRITING COORDINATES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41655000 -133.914 97.5053 -34.6417 97.5053 82.5339 83.072 -34.6417 83.072 162.34 GPRESSURE: 41655000 -108.453 32.736 -142.211 -113.83 160.135 94.6431 -123.694 194.114 145.837 PRESSAVG: 41655000 -65.6394 52.4769 35.3337 52.4769 34.4116 38.4479 35.3337 38.4479 -15.6288 GPRESSAVG: 41655000 -63.5081 51.6759 33.4851 52.448 34.1418 40.0459 36.0719 38.246 -14.6217 TIMING: 41655000 CPU: 28754, 0.0096553/step Wall: 28754, 0.0096553/step, 22.3815 hours remaining, 3926.648438 MB of memory 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 1900.7477 10393.7626 6931.4696 84.7644 -81240.8202 607.5483 0.0000 0.0000 24270.2365 -37052.2910 308.4293 -61322.5276 -36873.3903 309.5833 36.9866 65.8394 350306.1260 -15.6189 -14.6627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41655000 WRITING VELOCITIES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 28759.1 LDB: ============== END OF LOAD BALANCING =============== 28759.1 LDB: =============== DONE WITH MIGRATION ================ 28759.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28759.5 LDB: Largest compute 2466 load 0.044743 is 13.6% of average load 0.328803 LDB: Average compute 0.012442 is 3.8% of average load 0.328803 LDB: TIME 28759.5 LOAD: AVG 0.328803 MAX 0.353491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28759.5 LOAD: AVG 0.328803 MAX 0.353491 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28759.5 LOAD: AVG 0.328803 MAX 0.347841 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28759.5 LDB: =============== DONE WITH MIGRATION ================ 28759.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41655500 -339.982 -14.4303 41.1683 -14.4303 -427.126 134.174 41.1683 134.174 -645.113 GPRESSURE: 41655500 -249.13 -45.0926 -1.07319 92.4395 -487.469 258.053 -20.9849 102.404 -608.596 PRESSAVG: 41655500 17.2816 -34.7651 14.8987 -34.7651 -18.4733 -0.753558 14.8987 -0.753558 -19.1956 GPRESSAVG: 41655500 18.9832 -34.5083 14.2703 -33.5331 -18.2259 -0.567278 13.6249 -0.932333 -20.5699 TIMING: 41655500 CPU: 28758.9, 0.00963414/step Wall: 28758.9, 0.00963414/step, 22.3311 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41655500 1897.2401 10394.2760 6891.4318 93.1386 -81172.6745 490.7514 0.0000 0.0000 24272.6918 -37133.1449 308.4605 -61405.8366 -36957.6494 309.9400 -470.7404 -448.3984 350338.6053 -6.7958 -6.6042 PRESSURE: 41656000 -260.236 -267.669 95.3963 -267.669 -93.9724 154.404 95.3963 154.404 -416.127 GPRESSURE: 41656000 -297.13 -183.279 -34.8422 -279.552 -58.1405 180.953 154.004 26.1179 -367.324 PRESSAVG: 41656000 -16.8125 2.51833 0.0803645 2.51833 39.7272 53.6416 0.0803645 53.6416 1.24607 GPRESSAVG: 41656000 -17.1482 1.59368 0.400948 1.14534 41.7861 53.9015 -0.445611 54.426 1.95215 TIMING: 41656000 CPU: 28763.7, 0.00966919/step Wall: 28763.7, 0.00966919/step, 22.411 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41656000 1919.4056 10387.8451 6824.7422 90.5201 -81162.8245 423.2835 0.0000 0.0000 24455.4601 -37061.5679 310.7832 -61517.0280 -36874.9705 309.4104 -256.7783 -240.8646 350961.0494 8.0536 8.8633 PRESSURE: 41656500 -35.9809 -67.9459 -179.844 -67.9459 -167.053 -379.453 -179.844 -379.453 -422.808 GPRESSURE: 41656500 -176.951 167.884 -188.403 13.2138 -123.872 -285.944 -197.444 -345.017 -278.861 PRESSAVG: 41656500 -58.7897 -33.711 13.7686 -33.711 48.7514 -26.8336 13.7686 -26.8336 -0.742092 GPRESSAVG: 41656500 -58.1625 -31.6345 14.0583 -34.5294 48.996 -25.3922 13.9114 -24.4135 -2.1602 TIMING: 41656500 CPU: 28768.5, 0.0096661/step Wall: 28768.5, 0.0096661/step, 22.4025 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41656500 1905.6478 10532.0683 6916.2749 77.7221 -81155.2394 563.0519 0.0000 0.0000 24573.8225 -36586.6518 312.2873 -61160.4744 -36412.3389 311.4351 -208.6141 -193.2281 350388.5140 -3.5935 -3.7756 LDB: ============= START OF LOAD BALANCING ============== 28774.6 LDB: ============== END OF LOAD BALANCING =============== 28774.6 LDB: =============== DONE WITH MIGRATION ================ 28774.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28775 LDB: Largest compute 2465 load 0.044280 is 13.4% of average load 0.329365 LDB: Average compute 0.012453 is 3.8% of average load 0.329365 LDB: TIME 28775 LOAD: AVG 0.329365 MAX 0.361027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28775 LOAD: AVG 0.329365 MAX 0.361027 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28775 LOAD: AVG 0.329365 MAX 0.348298 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28775 LDB: =============== DONE WITH MIGRATION ================ 28775 Info: useSync: 1 useProxySync: 0 PRESSURE: 41657000 279.431 121.892 152.552 121.892 238.205 616.18 152.552 616.18 246.354 GPRESSURE: 41657000 403.541 -24.3361 122.967 307.183 125.128 258.937 58.7753 451.146 264.773 PRESSAVG: 41657000 -56.0317 -9.01744 -71.5634 -9.01744 75.2852 11.1816 -71.5634 11.1816 -19.9948 GPRESSAVG: 41657000 -56.6153 -10.6836 -70.9636 -7.10716 75.9381 11.094 -71.8359 7.59449 -20.7479 TIMING: 41657000 CPU: 28773.4, 0.00969145/step Wall: 28773.4, 0.00969145/step, 22.4599 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41657000 1944.4579 10538.1104 6903.5276 96.1790 -81083.6903 502.1340 0.0000 0.0000 24564.8976 -36534.3838 312.1739 -61099.2814 -36354.9880 312.5752 254.6634 264.4807 351252.6541 -0.2471 -0.4750 PRESSURE: 41657500 -51.8999 131.108 -471.884 131.108 -98.5106 -166.129 -471.884 -166.129 -508.029 GPRESSURE: 41657500 -86.1648 68.5933 -242.175 246.336 12.9102 -300.872 -390.479 35.5889 -598.643 PRESSAVG: 41657500 -77.5673 -3.31035 -12.4676 -3.31035 82.9204 -16.8973 -12.4676 -16.8973 -0.846463 GPRESSAVG: 41657500 -77.8458 -2.6685 -11.7914 -2.64384 82.3003 -19.3803 -13.8531 -15.4666 -1.05694 TIMING: 41657500 CPU: 28778.2, 0.00961322/step Wall: 28778.2, 0.00961323/step, 22.2773 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41657500 1887.3977 10540.6532 6917.5789 91.7035 -81012.1348 377.4333 0.0000 0.0000 24451.9398 -36745.4284 310.7384 -61197.3681 -36565.5559 313.3929 -219.4797 -223.9661 352008.0864 1.5022 1.1325 PRESSURE: 41658000 166.577 -385.356 -16.2438 -385.356 47.3113 33.9392 -16.2438 33.9392 161.95 GPRESSURE: 41658000 276.994 -86.9855 -145.992 -209.783 -17.8139 46.3888 6.54634 -53.0686 205.649 PRESSAVG: 41658000 48.5389 -56.0296 -6.79941 -56.0296 -23.4873 4.83759 -6.79941 4.83759 -4.74706 GPRESSAVG: 41658000 47.5153 -55.9924 -7.62115 -55.7319 -20.8886 9.04971 -7.23367 6.03541 -4.21976 TIMING: 41658000 CPU: 28783, 0.00957068/step Wall: 28783, 0.00957068/step, 22.1774 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41658000 1962.0697 10491.6108 6943.0379 100.6254 -81531.2498 783.8771 0.0000 0.0000 24410.7835 -36839.2455 310.2154 -61250.0290 -36669.9245 311.7571 125.2792 154.9430 350308.9368 6.7682 7.4690 PRESSURE: 41658500 307.707 109.8 -65.7645 109.8 122.299 -90.5331 -65.7645 -90.5331 -349.894 GPRESSURE: 41658500 324.204 47.7348 125.516 108.931 5.39608 -326.93 -91.9454 -36.6612 -207.287 PRESSAVG: 41658500 -7.58254 2.59208 3.55323 2.59208 16.3838 21.5234 3.55323 21.5234 -10.2052 GPRESSAVG: 41658500 -8.59653 3.10757 2.02569 2.35962 17.1262 19.271 6.05718 20.6136 -10.2165 TIMING: 41658500 CPU: 28787.7, 0.00953636/step Wall: 28787.7, 0.00953636/step, 22.0965 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41658500 1911.7816 10560.5698 6906.0771 85.2995 -81522.3471 788.0705 0.0000 0.0000 24365.4291 -36905.1195 309.6390 -61270.5486 -36724.6644 311.3210 26.7040 40.7708 351635.0076 -0.4680 -0.5623 LDB: ============= START OF LOAD BALANCING ============== 28789.9 LDB: ============== END OF LOAD BALANCING =============== 28789.9 LDB: =============== DONE WITH MIGRATION ================ 28789.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28790.3 LDB: Largest compute 2553 load 0.042523 is 12.9% of average load 0.329628 LDB: Average compute 0.012421 is 3.8% of average load 0.329628 LDB: TIME 28790.3 LOAD: AVG 0.329628 MAX 0.353626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28790.3 LOAD: AVG 0.329628 MAX 0.353626 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28790.3 LOAD: AVG 0.329628 MAX 0.347252 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28790.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28790.3 PRESSURE: 41659000 362.025 -153.985 235.62 -153.985 139.44 -6.8985 235.62 -6.8985 691.432 GPRESSURE: 41659000 504.122 -302.932 211.616 -243.04 155.48 -75.7469 93.5681 111.499 552.352 PRESSAVG: 41659000 -74.2724 31.9894 -17.9917 31.9894 86.9647 20.5312 -17.9917 20.5312 -5.67774 GPRESSAVG: 41659000 -73.4702 32.1679 -18.0681 30.3112 86.888 21.0897 -17.751 20.8431 -3.93317 TIMING: 41659000 CPU: 28792.6, 0.00965292/step Wall: 28792.6, 0.00965292/step, 22.3653 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41659000 1912.0751 10421.9869 6891.6972 79.9123 -81634.6192 667.7530 0.0000 0.0000 24541.0719 -37120.1229 311.8711 -61661.1948 -36946.5538 310.0490 397.6326 403.9847 350478.5169 2.3382 3.1616 PRESSURE: 41659500 -111.563 278.783 -363.554 278.783 46.5451 24.2095 -363.554 24.2095 -196.067 GPRESSURE: 41659500 -178.788 170.707 -275.804 153.811 196.01 8.63778 -293.983 50.1846 -147.246 PRESSAVG: 41659500 -36.6756 27.8725 19.8013 27.8725 32.0881 -17.6361 19.8013 -17.6361 -15.9998 GPRESSAVG: 41659500 -38.2558 27.6237 20.2222 29.7575 32.2198 -16.3242 18.4792 -17.5496 -14.8433 TIMING: 41659500 CPU: 28797.4, 0.00961996/step Wall: 28797.4, 0.00961996/step, 22.2876 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41659500 1929.5557 10381.1724 6867.8483 90.7837 -81310.4339 479.7957 0.0000 0.0000 24313.2247 -37248.0534 308.9756 -61561.2781 -37070.0790 309.7931 -87.0282 -43.3410 350337.2867 -6.8624 -6.9598 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 -22.6061 49.298 76.1141 49.298 325.465 229.365 76.1141 229.365 -150.845 GPRESSURE: 41660000 -115.923 2.29063 145.646 236.727 243.929 368.761 17.7689 342.906 -16.0594 PRESSAVG: 41660000 -64.5416 31.7995 -13.1759 31.7995 9.12101 11.871 -13.1759 11.871 -14.9224 GPRESSAVG: 41660000 -65.4913 32.4631 -13.8809 31.8526 9.19112 10.3346 -13.9514 11.6283 -15.1353 TIMING: 41660000 CPU: 28802.2, 0.00964866/step Wall: 28802.2, 0.00964866/step, 22.3527 hours remaining, 3926.648438 MB of memory 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 1896.4266 10368.3393 6832.7934 84.4565 -81334.7148 502.0790 0.0000 0.0000 24358.4241 -37292.1959 309.5500 -61650.6200 -37113.9822 309.2426 50.6714 37.3157 350705.8459 -23.4477 -23.8118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41660000 LDB: ============= START OF LOAD BALANCING ============== 28805.3 LDB: ============== END OF LOAD BALANCING =============== 28805.3 LDB: =============== DONE WITH MIGRATION ================ 28805.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28805.7 LDB: Largest compute 2466 load 0.045532 is 13.7% of average load 0.331467 LDB: Average compute 0.012453 is 3.8% of average load 0.331467 LDB: TIME 28805.7 LOAD: AVG 0.331467 MAX 0.357917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28805.7 LOAD: AVG 0.331467 MAX 0.357917 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28805.7 LOAD: AVG 0.331467 MAX 0.351164 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28805.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28805.8 PRESSURE: 41660500 370.493 172.942 -104.929 172.942 -102.917 253.981 -104.929 253.981 -119.56 GPRESSURE: 41660500 390.515 31.0923 -175.025 101.37 -108.763 114.184 72.9908 263.499 -102.949 PRESSAVG: 41660500 -23.558 19.2804 19.745 19.2804 3.33004 49.4776 19.745 49.4776 15.2311 GPRESSAVG: 41660500 -22.836 18.8078 20.3891 21.8914 3.87453 48.7926 20.2323 48.6108 12.9965 TIMING: 41660500 CPU: 28807, 0.00969617/step Wall: 28807, 0.00969617/step, 22.4614 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41660500 1919.9224 10410.8628 6874.1712 105.7226 -81547.0537 697.3978 0.0000 0.0000 24462.2807 -37076.6961 310.8698 -61538.9768 -36902.2471 309.2563 49.3389 59.6009 350199.4608 -1.6656 -1.9883 PRESSURE: 41661000 -16.8657 -68.5583 267.474 -68.5583 180.265 258.021 267.474 258.021 166.981 GPRESSURE: 41661000 155.714 3.61092 235.547 -109.853 -23.0107 211.34 264.288 234.759 321.106 PRESSAVG: 41661000 -14.6124 18.9825 18.8855 18.9825 -10.8295 5.50422 18.8855 5.50422 31.8312 GPRESSAVG: 41661000 -15.1869 21.1016 19.1012 17.2253 -13.0061 3.65556 19.7321 4.32796 31.3449 TIMING: 41661000 CPU: 28812, 0.00981063/step Wall: 28812, 0.00981063/step, 22.7252 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41661000 1876.9181 10313.2023 6835.5694 93.2551 -81528.3963 623.0843 0.0000 0.0000 24480.8007 -37305.5664 311.1052 -61786.3671 -37127.6589 310.2324 110.1268 151.2696 349635.8593 2.1298 1.0506 PRESSURE: 41661500 476.433 83.844 289.024 83.844 -211.781 215.016 289.024 215.016 56.5685 GPRESSURE: 41661500 348.355 -104.495 325.866 46.0763 -89.3827 260.471 194.639 218.177 72.6145 PRESSAVG: 41661500 3.25743 28.5649 8.42149 28.5649 -1.65243 -4.67315 8.42149 -4.67315 2.11152 GPRESSAVG: 41661500 1.62324 28.4568 6.6944 24.0845 1.45509 -4.58066 9.52288 -5.1971 1.38417 TIMING: 41661500 CPU: 28816.9, 0.00983078/step Wall: 28816.9, 0.00983078/step, 22.7705 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41661500 1906.9152 10351.5638 6896.2569 94.8109 -81746.4845 657.7543 0.0000 0.0000 24457.8488 -37381.3347 310.8135 -61839.1835 -37207.5716 308.9883 107.0734 110.5291 349748.8096 1.2388 1.4875 LDB: ============= START OF LOAD BALANCING ============== 28821 LDB: ============== END OF LOAD BALANCING =============== 28821 LDB: =============== DONE WITH MIGRATION ================ 28821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28821.4 LDB: Largest compute 2466 load 0.042042 is 12.7% of average load 0.331055 LDB: Average compute 0.012493 is 3.8% of average load 0.331055 LDB: TIME 28821.4 LOAD: AVG 0.331055 MAX 0.349278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28821.4 LOAD: AVG 0.331055 MAX 0.349278 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28821.4 LOAD: AVG 0.331055 MAX 0.349278 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28821.4 LDB: =============== DONE WITH MIGRATION ================ 28821.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41662000 107.243 188.528 -121.726 188.528 -300.217 -61.2875 -121.726 -61.2875 181.762 GPRESSURE: 41662000 32.7146 -67.533 -259.628 250.7 -330.78 -91.4163 -15.4376 -150.977 295.494 PRESSAVG: 41662000 9.39558 39.118 -67.3305 39.118 16.7559 -49.3651 -67.3305 -49.3651 26.2189 GPRESSAVG: 41662000 10.9579 37.5981 -64.8869 39.9079 14.4209 -49.5464 -68.8536 -49.4896 29.2383 TIMING: 41662000 CPU: 28821.8, 0.00980619/step Wall: 28821.8, 0.00980619/step, 22.7122 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41662000 1899.2317 10412.7413 6931.0663 80.7210 -81265.9865 515.5244 0.0000 0.0000 24348.0994 -37078.6024 309.4188 -61426.7019 -36895.9066 310.0356 -3.7372 -0.8574 350590.3159 17.4568 18.2057 PRESSURE: 41662500 -70.3318 283.081 -20.5449 283.081 465.221 -7.89424 -20.5449 -7.89424 24.4409 GPRESSURE: 41662500 -116.083 272.901 14.9807 364.735 469.243 -93.7142 52.6907 107.256 148.504 PRESSAVG: 41662500 -5.06048 -54.2127 9.00601 -54.2127 -56.5237 15.0152 9.00601 15.0152 14.9379 GPRESSAVG: 41662500 -6.242 -57.3462 7.40891 -53.0054 -55.2514 17.2659 8.18523 13.098 15.6977 TIMING: 41662500 CPU: 28826.6, 0.0097571/step Wall: 28826.6, 0.0097571/step, 22.5972 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41662500 1863.4428 10538.8473 6885.3816 97.3145 -81841.6071 929.5450 0.0000 0.0000 24470.9200 -37056.1559 310.9796 -61527.0759 -36886.9663 309.2181 139.7767 167.2216 350917.5056 -15.5488 -15.2652 PRESSURE: 41663000 -174.256 -247.306 -178.352 -247.306 182.932 111.645 -178.352 111.645 -18.9628 GPRESSURE: 41663000 -160.634 -152.323 -318.271 -22.5468 162.255 -22.2248 32.7462 -115.819 33.6191 PRESSAVG: 41663000 -18.1374 -10.7987 6.73822 -10.7987 -15.3304 31.8573 6.73822 31.8573 4.62188 GPRESSAVG: 41663000 -17.61 -11.3574 6.23934 -8.56552 -14.0534 32.2623 6.41267 33.3397 3.97456 TIMING: 41663000 CPU: 28831.5, 0.00972474/step Wall: 28831.5, 0.00972474/step, 22.5209 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41663000 1908.7907 10366.1787 6859.0053 90.9253 -81579.3562 842.0640 0.0000 0.0000 24433.7316 -37078.6606 310.5070 -61512.3922 -36901.0380 309.2951 -3.4289 11.7466 349608.0933 -9.6153 -9.2296 LDB: ============= START OF LOAD BALANCING ============== 28836.6 LDB: ============== END OF LOAD BALANCING =============== 28836.6 LDB: =============== DONE WITH MIGRATION ================ 28836.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28837 LDB: Largest compute 2465 load 0.043321 is 13.1% of average load 0.330982 LDB: Average compute 0.012498 is 3.8% of average load 0.330982 LDB: TIME 28837 LOAD: AVG 0.330982 MAX 0.360489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28837 LOAD: AVG 0.330982 MAX 0.360489 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28837 LOAD: AVG 0.330982 MAX 0.349958 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28837 LDB: =============== DONE WITH MIGRATION ================ 28837 Info: useSync: 1 useProxySync: 0 PRESSURE: 41663500 216.423 -23.3339 168.008 -23.3339 16.1223 -60.1406 168.008 -60.1406 194.556 GPRESSURE: 41663500 226.532 -192.323 300.425 -32.4082 -91.4006 114.64 230.547 32.9763 292.344 PRESSAVG: 41663500 -2.13193 31.2003 -12.0207 31.2003 47.3407 7.74639 -12.0207 7.74639 20.9159 GPRESSAVG: 41663500 -1.01239 31.4004 -11.7661 29.6969 47.9421 8.07833 -12.7205 7.35839 19.533 TIMING: 41663500 CPU: 28836.4, 0.00979943/step Wall: 28836.4, 0.00979943/step, 22.6925 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41663500 1958.7550 10460.8351 6972.2921 101.8637 -81675.1748 621.7479 0.0000 0.0000 24330.5127 -37229.1682 309.1953 -61559.6809 -37061.1886 309.5038 142.3669 142.4918 348201.0019 22.0416 22.1542 PRESSURE: 41664000 -443.264 -204.874 -2.57052 -204.874 -322.043 -134.086 -2.57052 -134.086 -391.365 GPRESSURE: 41664000 -332.176 -189.149 -24.859 -298.135 -306.788 -27.885 -79.4548 -61.4338 -420.761 PRESSAVG: 41664000 57.7498 -30.2129 -41.0094 -30.2129 -11.5091 -30.2058 -41.0094 -30.2058 -20.6577 GPRESSAVG: 41664000 58.4093 -31.2144 -41.8282 -31.943 -10.9168 -30.1195 -40.2786 -29.5645 -19.3624 TIMING: 41664000 CPU: 28841.3, 0.00974276/step Wall: 28841.3, 0.00974276/step, 22.5599 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41664000 1885.9200 10467.3110 6894.4045 84.9555 -81438.1157 637.3197 0.0000 0.0000 24213.8124 -37254.3925 307.7123 -61468.2049 -37079.5132 308.3290 -385.5573 -353.2417 350521.3198 8.5277 9.3767 PRESSURE: 41664500 -161.09 208.832 61.6325 208.832 -393.71 174.642 61.6325 174.642 271.954 GPRESSURE: 41664500 -210.886 98.2298 -53.2101 178.24 -336.129 184.849 212.244 4.478 296.319 PRESSAVG: 41664500 -10.6943 7.33487 -32.1829 7.33487 33.3794 37.7225 -32.1829 37.7225 19.638 GPRESSAVG: 41664500 -9.82211 8.4205 -31.4882 6.14273 32.0826 36.1887 -32.5538 38.3892 19.5137 TIMING: 41664500 CPU: 28846.1, 0.00963021/step Wall: 28846.1, 0.00963021/step, 22.2979 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41664500 1940.5977 10605.2461 6935.4969 106.8755 -81432.6145 618.3687 0.0000 0.0000 24279.9200 -36946.1095 308.5524 -61226.0296 -36771.4207 310.7282 -94.2820 -83.5652 350425.7544 14.1077 13.9247 LDB: ============= START OF LOAD BALANCING ============== 28852.1 LDB: ============== END OF LOAD BALANCING =============== 28852.1 LDB: =============== DONE WITH MIGRATION ================ 28852.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28852.5 LDB: Largest compute 2465 load 0.048778 is 14.8% of average load 0.330279 LDB: Average compute 0.012490 is 3.8% of average load 0.330279 LDB: TIME 28852.5 LOAD: AVG 0.330279 MAX 0.357802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28852.5 LOAD: AVG 0.330279 MAX 0.357802 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28852.5 LOAD: AVG 0.330279 MAX 0.349696 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28852.5 LDB: =============== DONE WITH MIGRATION ================ 28852.5 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 -229.137 81.4003 34.4674 81.4003 -31.3901 445.004 34.4674 445.004 187.14 GPRESSURE: 41665000 -131.731 19.2287 81.6799 -99.8509 -8.22013 374.812 -207.28 546.505 73.0072 PRESSAVG: 41665000 -12.311 18.2236 -4.5681 18.2236 31.5238 35.4134 -4.5681 35.4134 4.63742 GPRESSAVG: 41665000 -14.0442 18.5705 -3.20532 17.8553 31.7163 37.1413 -5.27971 33.1169 5.08067 TIMING: 41665000 CPU: 28850.9, 0.00967909/step Wall: 28850.9, 0.00967909/step, 22.4098 hours remaining, 3926.648438 MB of memory 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 1934.9660 10514.9967 6901.9089 85.1196 -81983.2982 873.2948 0.0000 0.0000 24424.2698 -37248.7424 310.3868 -61673.0123 -37068.1327 309.2268 -24.4623 -22.3145 348673.2952 7.9501 7.5843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41665000 PRESSURE: 41665500 -202.829 -236.558 -74.4581 -236.558 245.542 533.116 -74.4581 533.116 364.998 GPRESSURE: 41665500 -88.2715 -302.904 -100.725 -361.242 243.156 613.848 -178.89 393.352 374.029 PRESSAVG: 41665500 -23.1778 0.66672 24.0834 0.66672 -21.9406 2.94719 24.0834 2.94719 -18.604 GPRESSAVG: 41665500 -22.3253 0.307071 23.1193 0.414345 -22.4335 2.87801 25.8831 3.87883 -18.0804 TIMING: 41665500 CPU: 28855.7, 0.00962043/step Wall: 28855.7, 0.00962043/step, 22.2726 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41665500 1923.5907 10497.6977 6902.6739 101.2217 -81227.9286 577.9429 0.0000 0.0000 24618.6088 -36606.1928 312.8565 -61224.8016 -36439.5785 310.5103 135.9034 176.3046 350117.7645 -21.2408 -20.9464 PRESSURE: 41666000 -366.054 29.7117 181.752 29.7117 145.535 -154.738 181.752 -154.738 -145.455 GPRESSURE: 41666000 -320.636 -97.1227 239.644 -27.0316 201.509 -140.44 110.099 -213.157 -244.531 PRESSAVG: 41666000 77.6565 23.1236 -1.90434 23.1236 -8.10445 15.1823 -1.90434 15.1823 4.47751 GPRESSAVG: 41666000 76.6041 23.4486 -0.826451 23.7312 -7.77122 14.6778 -0.734444 14.9871 5.57909 TIMING: 41666000 CPU: 28860.6, 0.00966699/step Wall: 28860.6, 0.00966699/step, 22.3791 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41666000 1931.0102 10522.2446 6955.7421 98.7424 -80857.6462 256.7098 0.0000 0.0000 24450.4873 -36642.7099 310.7200 -61093.1972 -36465.3662 312.4859 -121.9914 -121.2191 349787.9266 24.6765 24.8040 PRESSURE: 41666500 -247.608 -159.656 128.463 -159.656 399.089 -267.387 128.463 -267.387 333.899 GPRESSURE: 41666500 -344.252 -221.036 237.751 -4.15182 460.094 -350.397 139.765 -289.797 377.581 PRESSAVG: 41666500 -20.0616 -9.9087 10.1835 -9.9087 6.59797 -24.8532 10.1835 -24.8532 -6.55292 GPRESSAVG: 41666500 -19.1216 -10.8888 11.0685 -8.46815 7.07703 -25.886 8.43561 -22.9146 -8.31643 TIMING: 41666500 CPU: 28865.4, 0.00965911/step Wall: 28865.4, 0.00965911/step, 22.3595 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41666500 1924.1027 10417.1282 6934.7028 96.7281 -81444.3998 698.9148 0.0000 0.0000 24662.8905 -36709.9329 313.4192 -61372.8233 -36533.0601 311.7961 161.7932 164.4743 350262.7460 -6.6722 -6.7870 LDB: ============= START OF LOAD BALANCING ============== 28867.6 LDB: ============== END OF LOAD BALANCING =============== 28867.6 LDB: =============== DONE WITH MIGRATION ================ 28867.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28868 LDB: Largest compute 2466 load 0.045715 is 13.9% of average load 0.328622 LDB: Average compute 0.012439 is 3.8% of average load 0.328622 LDB: TIME 28868 LOAD: AVG 0.328622 MAX 0.35645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28868 LOAD: AVG 0.328622 MAX 0.35645 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28868 LOAD: AVG 0.328622 MAX 0.348103 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28868 LDB: =============== DONE WITH MIGRATION ================ 28868 Info: useSync: 1 useProxySync: 0 PRESSURE: 41667000 -233.845 125.739 194.212 125.739 -62.224 -110.309 194.212 -110.309 203.719 GPRESSURE: 41667000 -127.683 26.2227 302.718 154.555 -91.5722 -17.8816 29.4894 -107.884 175.775 PRESSAVG: 41667000 -78.4789 23.434 51.5226 23.434 54.8137 16.0052 51.5226 16.0052 30.6089 GPRESSAVG: 41667000 -79.533 22.6771 50.3866 22.5277 56.6219 16.0621 49.7523 17.0288 31.5051 TIMING: 41667000 CPU: 28870.2, 0.00958514/step Wall: 28870.2, 0.00958514/step, 22.1869 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41667000 1939.3926 10316.9003 6958.8492 85.8273 -81366.8804 640.1109 0.0000 0.0000 24590.5494 -36835.2508 312.4999 -61425.8002 -36666.2957 311.9320 -30.7835 -14.4934 350826.3789 2.3146 2.8647 PRESSURE: 41667500 -479.462 49.3236 -210.354 49.3236 503.506 -84.7179 -210.354 -84.7179 -98.6517 GPRESSURE: 41667500 -396.816 -84.0659 -194.544 -56.7786 332.878 15.0295 -79.88 -134.383 1.32224 PRESSAVG: 41667500 77.4337 -27.7858 4.14376 -27.7858 -33.9183 -0.0953073 4.14376 -0.0953072 1.42493 GPRESSAVG: 41667500 75.8167 -27.4624 3.693 -28.7597 -33.4982 -0.230691 7.81842 0.177107 1.96452 TIMING: 41667500 CPU: 28875, 0.00957491/step Wall: 28875, 0.0095749/step, 22.1619 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41667500 1882.0869 10371.9731 6962.4371 86.7026 -81476.6455 684.6500 0.0000 0.0000 24357.6335 -37131.1623 309.5400 -61488.7958 -36951.8966 310.2427 -24.8691 -20.8720 349157.9706 14.9801 14.7610 PRESSURE: 41668000 179.639 -312.203 -333.606 -312.203 -447.049 -301.836 -333.606 -301.836 -331.253 GPRESSURE: 41668000 40.2118 -385.059 -231.803 -252.442 -226.205 -413.069 -364.968 -205.779 -293.115 PRESSAVG: 41668000 -31.1254 5.42727 36.909 5.42727 -9.65804 -76.4906 36.909 -76.4906 13.4485 GPRESSAVG: 41668000 -29.6123 5.23068 38.4468 6.62518 -8.68028 -76.8677 37.5194 -79.0626 14.2961 TIMING: 41668000 CPU: 28879.8, 0.00958746/step Wall: 28879.8, 0.00958746/step, 22.1897 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41668000 1910.3534 10397.0934 6878.8760 102.4316 -81222.9907 614.2172 0.0000 0.0000 24234.2339 -37085.7853 307.9718 -61320.0191 -36914.6759 309.3741 -199.5542 -159.7026 351002.7470 -9.1117 -7.9988 LDB: ============= START OF LOAD BALANCING ============== 28882.9 LDB: ============== END OF LOAD BALANCING =============== 28882.9 LDB: =============== DONE WITH MIGRATION ================ 28882.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28883.3 LDB: Largest compute 78 load 0.045974 is 13.9% of average load 0.330198 LDB: Average compute 0.012440 is 3.8% of average load 0.330198 LDB: TIME 28883.3 LOAD: AVG 0.330198 MAX 0.359849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28883.3 LOAD: AVG 0.330198 MAX 0.359849 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28883.3 LOAD: AVG 0.330198 MAX 0.348479 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28883.3 LDB: =============== DONE WITH MIGRATION ================ 28883.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41668500 -183.48 -72.0475 -164.266 -72.0475 86.9697 -121.565 -164.266 -121.565 -144.894 GPRESSURE: 41668500 -115.402 107.095 -223.019 -31.471 18.8387 -111.702 -136.249 115.867 -134.782 PRESSAVG: 41668500 -0.266598 30.8445 52.3459 30.8445 31.8667 -45.5333 52.3459 -45.5333 -22.179 GPRESSAVG: 41668500 0.472016 30.4612 51.7897 29.4597 31.2676 -47.2667 52.26 -44.4448 -21.5428 TIMING: 41668500 CPU: 28884.6, 0.00969263/step Wall: 28884.6, 0.00969263/step, 22.4317 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41668500 1900.3264 10375.1609 6882.9671 81.4348 -81333.4876 566.2743 0.0000 0.0000 24381.2121 -37146.1119 309.8396 -61527.3240 -36964.9754 310.2299 -80.4683 -77.1152 350075.4857 3.1404 3.3989 PRESSURE: 41669000 -71.6275 -207.986 103.514 -207.986 -78.6084 215.181 103.514 215.181 743.279 GPRESSURE: 41669000 -28.4638 -291.819 119.06 -235.406 14.2525 198.238 151.299 97.6697 711.258 PRESSAVG: 41669000 -11.2921 24.2486 33.6464 24.2486 -35.9559 3.93711 33.6464 3.93711 -16.9762 GPRESSAVG: 41669000 -8.5158 23.4749 33.8152 24.1522 -36.1404 5.15412 32.5939 6.09296 -17.0533 TIMING: 41669000 CPU: 28889.4, 0.00961791/step Wall: 28889.4, 0.00961791/step, 22.2574 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41669000 1898.9782 10499.7977 6930.6916 103.2980 -81213.2697 711.2369 0.0000 0.0000 24418.2585 -36651.0089 310.3104 -61069.2674 -36476.7394 310.7812 197.6812 232.3488 351259.8487 -21.4081 -20.5699 PRESSURE: 41669500 322.746 130.035 -52.854 130.035 447.222 -268.374 -52.854 -268.374 -481.323 GPRESSURE: 41669500 249.509 181.881 -154.373 159.769 380.456 -263.648 139.948 -332.386 -369.688 PRESSAVG: 41669500 23.7804 20.5215 14.4697 20.5215 -14.8556 -0.652232 14.4697 -0.652232 19.2545 GPRESSAVG: 41669500 24.495 19.1403 13.3882 21.1274 -13.6895 0.498958 15.2147 -2.09722 19.7186 TIMING: 41669500 CPU: 28894.2, 0.00958223/step Wall: 28894.2, 0.00958223/step, 22.1735 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41669500 1859.7450 10455.8826 6911.3644 87.4165 -81386.7167 679.5335 0.0000 0.0000 24362.8495 -37029.9252 309.6063 -61392.7748 -36853.2857 310.9485 96.2148 86.7588 350853.5738 9.3931 10.1747 LDB: ============= START OF LOAD BALANCING ============== 28898.3 LDB: ============== END OF LOAD BALANCING =============== 28898.3 LDB: =============== DONE WITH MIGRATION ================ 28898.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28898.7 LDB: Largest compute 77 load 0.044919 is 13.6% of average load 0.331145 LDB: Average compute 0.012456 is 3.8% of average load 0.331145 LDB: TIME 28898.7 LOAD: AVG 0.331145 MAX 0.356285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28898.7 LOAD: AVG 0.331145 MAX 0.356285 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28898.7 LOAD: AVG 0.331145 MAX 0.350729 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28898.7 LDB: =============== DONE WITH MIGRATION ================ 28898.7 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 224.952 -190.326 200.136 -190.326 -31.2474 69.722 200.136 69.722 205.333 GPRESSURE: 41670000 384.573 -158.903 146.935 -276.916 -39.9897 63.5745 291.875 42.9586 144.839 PRESSAVG: 41670000 -32.6688 9.69988 0.979464 9.69988 69.9505 12.5418 0.979464 12.5418 -28.8664 GPRESSAVG: 41670000 -31.7962 9.31602 1.9694 9.76565 68.7432 12.4045 -1.64553 13.3674 -29.024 TIMING: 41670000 CPU: 28899.1, 0.00967371/step Wall: 28899.1, 0.00967371/step, 22.3839 hours remaining, 3926.648438 MB of memory 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 1909.4499 10565.8207 7036.1632 87.0085 -81320.3536 640.1895 0.0000 0.0000 24266.8605 -36814.8614 308.3864 -61081.7219 -36650.3638 311.3273 133.0124 163.1407 350586.5612 2.8051 2.6410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41670000 PRESSURE: 41670500 529.406 132.394 -500.813 132.394 196.44 278.317 -500.813 278.317 -356.66 GPRESSURE: 41670500 641.967 152.874 -509.938 231.431 270.721 288.861 -337.177 1.50378 -429.293 PRESSAVG: 41670500 11.3463 74.5976 -22.4411 74.5976 -0.469378 -24.7821 -22.4411 -24.7821 -11.3348 GPRESSAVG: 41670500 9.70959 74.7208 -22.5935 74.7111 -0.765931 -24.0045 -23.3025 -24.5288 -11.7814 TIMING: 41670500 CPU: 28903.9, 0.00958243/step Wall: 28903.9, 0.00958243/step, 22.1714 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41670500 1919.7690 10479.3153 6897.8001 85.3572 -81328.1695 439.0120 0.0000 0.0000 24431.0957 -37075.8203 310.4735 -61506.9160 -36901.6113 310.9779 123.0622 161.1316 350108.2770 -0.1526 -0.9459 PRESSURE: 41671000 548.402 -124.919 60.2842 -124.919 516.382 -51.8593 60.2842 -51.8593 394.127 GPRESSURE: 41671000 584.797 -81.1644 -13.9001 -138.426 346.514 -33.924 43.4449 -90.9743 523.284 PRESSAVG: 41671000 11.8329 47.9194 -9.3271 47.9194 31.4326 44.3834 -9.3271 44.3834 35.0963 GPRESSAVG: 41671000 10.6825 49.3384 -9.51792 47.6446 28.3695 44.9269 -9.94836 42.2149 35.6899 TIMING: 41671000 CPU: 28908.7, 0.00964518/step Wall: 28908.7, 0.00964517/step, 22.3152 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41671000 1931.0017 10351.1795 6883.2870 94.4482 -81377.4193 670.7604 0.0000 0.0000 24673.6610 -36773.0816 313.5561 -61446.7426 -36590.4663 310.8043 486.3034 484.8650 350284.3465 26.1206 24.9140 LDB: ============= START OF LOAD BALANCING ============== 28913.7 LDB: ============== END OF LOAD BALANCING =============== 28913.7 LDB: =============== DONE WITH MIGRATION ================ 28913.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28914.1 LDB: Largest compute 2464 load 0.042791 is 13.0% of average load 0.330124 LDB: Average compute 0.012481 is 3.8% of average load 0.330124 LDB: TIME 28914.1 LOAD: AVG 0.330124 MAX 0.357554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28914.1 LOAD: AVG 0.330124 MAX 0.357554 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28914.1 LOAD: AVG 0.330124 MAX 0.3497 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28914.1 LDB: =============== DONE WITH MIGRATION ================ 28914.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41671500 -224.598 -357.151 132.723 -357.151 -257.838 -46.3174 132.723 -46.3174 240.056 GPRESSURE: 41671500 -194.707 -478.163 46.8925 -242.288 -107.774 -139.891 105.252 33.9682 70.8586 PRESSAVG: 41671500 -3.76039 49.6005 9.78459 49.6005 -3.56143 19.1741 9.78459 19.1741 16.5195 GPRESSAVG: 41671500 -3.41126 48.1972 10.6551 50.9649 -0.537967 19.4123 11.099 19.5347 16.1213 TIMING: 41671500 CPU: 28913.5, 0.00960695/step Wall: 28913.5, 0.00960695/step, 22.2254 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41671500 1923.4757 10468.9283 6899.5451 92.1590 -81304.6756 486.7129 0.0000 0.0000 24506.9994 -36926.8553 311.4381 -61433.8547 -36749.3097 312.1038 -80.7933 -77.2075 349132.5175 3.0659 4.0573 PRESSURE: 41672000 -663.395 -95.6243 217.763 -95.6243 -35.9399 -313.934 217.763 -313.934 -276.681 GPRESSURE: 41672000 -608.662 -124.09 254.382 97.9197 33.6777 -106.862 366.126 -265.422 -325.387 PRESSAVG: 41672000 -14.0753 -30.6162 -19.0057 -30.6162 14.2694 15.7019 -19.0057 15.7019 31.3083 GPRESSAVG: 41672000 -12.9367 -30.6137 -19.142 -30.8973 15.4871 15.3022 -18.5358 15.6302 30.3232 TIMING: 41672000 CPU: 28918.3, 0.00961023/step Wall: 28918.3, 0.00961023/step, 22.2317 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41672000 1892.4377 10524.9964 6898.0668 94.6692 -81536.5135 574.3468 0.0000 0.0000 24451.0930 -37100.9037 310.7277 -61551.9966 -36916.4194 311.0290 -325.3388 -300.1235 349102.9074 10.5008 10.9579 PRESSURE: 41672500 191.764 189.307 -181.764 189.307 -360.241 342.923 -181.764 342.923 -172.865 GPRESSURE: 41672500 73.9368 -2.01279 -115.866 180.521 -250.947 224.918 -171.819 79.2494 -161.13 PRESSAVG: 41672500 -37.3627 4.45814 -39.3354 4.45814 -3.32336 -55.5261 -39.3354 -55.5261 3.31071 GPRESSAVG: 41672500 -37.9074 4.33833 -38.1021 5.59589 -4.65498 -57.7449 -39.054 -52.2658 2.59722 TIMING: 41672500 CPU: 28923.1, 0.00960386/step Wall: 28923.1, 0.00960386/step, 22.2156 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41672500 1888.4877 10535.3470 6846.0626 79.7313 -81770.3475 776.8621 0.0000 0.0000 24627.0940 -37016.7627 312.9643 -61643.8568 -36837.1038 310.7481 -113.7803 -112.7133 351271.0623 -12.4585 -13.3217 LDB: ============= START OF LOAD BALANCING ============== 28929.1 LDB: ============== END OF LOAD BALANCING =============== 28929.1 LDB: =============== DONE WITH MIGRATION ================ 28929.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28929.5 LDB: Largest compute 78 load 0.044140 is 13.3% of average load 0.331243 LDB: Average compute 0.012476 is 3.8% of average load 0.331243 LDB: TIME 28929.5 LOAD: AVG 0.331243 MAX 0.355886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28929.5 LOAD: AVG 0.331243 MAX 0.355886 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28929.5 LOAD: AVG 0.331243 MAX 0.350774 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28929.5 LDB: =============== DONE WITH MIGRATION ================ 28929.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41673000 171.56 251.679 77.8558 251.679 58.5719 -297.245 77.8558 -297.245 -86.9089 GPRESSURE: 41673000 132.775 84.0118 220.824 204.603 99.4323 -124.112 -71.7924 -69.5171 -100.539 PRESSAVG: 41673000 36.364 -7.38743 0.830727 -7.38743 -55.5205 -32.7064 0.830727 -32.7064 32.8364 GPRESSAVG: 41673000 37.9414 -5.36301 0.185964 -7.22884 -56.384 -31.0464 0.130226 -32.1059 31.2878 TIMING: 41673000 CPU: 28927.9, 0.00969825/step Wall: 28927.9, 0.00969825/step, 22.4326 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41673000 1898.9949 10524.2095 6928.8107 98.9405 -81474.8728 628.0524 0.0000 0.0000 24580.2737 -36815.5911 312.3693 -61395.8648 -36634.6378 311.6598 47.7411 43.8892 350896.2637 4.5600 4.2818 PRESSURE: 41673500 -285.228 -144.112 471.424 -144.112 -188.703 153.073 471.424 153.073 155.739 GPRESSURE: 41673500 -252.43 -31.9455 302.527 -250.614 -292.244 211.863 229.552 59.2422 255.043 PRESSAVG: 41673500 -37.3048 26.0009 20.8322 26.0009 2.30488 6.4322 20.8322 6.4322 -7.25915 GPRESSAVG: 41673500 -36.6934 24.7975 21.2553 27.3824 2.04686 5.60557 22.3043 5.87385 -6.52172 TIMING: 41673500 CPU: 28932.8, 0.00962082/step Wall: 28932.8, 0.00962082/step, 22.2522 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41673500 1830.4278 10411.9319 6920.3196 97.8232 -81198.2944 371.3861 0.0000 0.0000 24418.0025 -37148.4033 310.3072 -61566.4058 -36970.7519 310.8358 -106.0641 -96.5435 350868.5830 -14.0864 -13.7228 PRESSURE: 41674000 -477.704 321.374 33.8817 321.374 -205.072 -56.735 33.8817 -56.735 -324.627 GPRESSURE: 41674000 -481.034 284.333 -104.406 119.68 20.4246 -78.914 -83.233 -10.941 -429.677 PRESSAVG: 41674000 54.5978 31.3224 -22.6987 31.3224 31.4911 -22.4518 -22.6987 -22.4518 -14.9525 GPRESSAVG: 41674000 55.5158 31.9795 -22.4962 32.4997 31.541 -22.3228 -20.2616 -22.6097 -16.1148 TIMING: 41674000 CPU: 28937.6, 0.00967995/step Wall: 28937.6, 0.00967995/step, 22.3876 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41674000 1887.7618 10515.3653 6896.6811 86.1821 -81258.6612 483.8698 0.0000 0.0000 24551.0489 -36837.7523 311.9979 -61388.8011 -36658.2783 310.8521 -335.8010 -296.7621 351380.8874 23.7121 23.6473 PRESSURE: 41674500 726.334 126.41 27.9681 126.41 -23.6674 -416.692 27.9681 -416.692 381.75 GPRESSURE: 41674500 622.745 71.3395 173.405 286.875 128.127 -345.109 -145.813 -404.887 388.593 PRESSAVG: 41674500 23.5895 2.64736 -11.1111 2.64736 37.4462 34.2556 -11.1111 34.2556 6.6507 GPRESSAVG: 41674500 23.8985 3.56588 -8.95763 4.0131 37.075 36.3474 -13.556 33.4319 5.77934 TIMING: 41674500 CPU: 28942.4, 0.00968081/step Wall: 28942.4, 0.00968081/step, 22.3882 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41674500 1915.6043 10428.6935 6858.8327 101.8303 -81630.0574 765.0541 0.0000 0.0000 24463.5757 -37096.4668 310.8863 -61560.0425 -36911.6896 310.4206 361.4723 379.8216 348960.8039 22.5621 22.2509 LDB: ============= START OF LOAD BALANCING ============== 28944.6 LDB: ============== END OF LOAD BALANCING =============== 28944.6 LDB: =============== DONE WITH MIGRATION ================ 28944.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28945 LDB: Largest compute 2466 load 0.040538 is 12.3% of average load 0.329825 LDB: Average compute 0.012481 is 3.8% of average load 0.329825 LDB: TIME 28945 LOAD: AVG 0.329825 MAX 0.35179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28945 LOAD: AVG 0.329825 MAX 0.35179 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28945 LOAD: AVG 0.329825 MAX 0.349194 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28945 LDB: =============== DONE WITH MIGRATION ================ 28945 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 235.607 193.142 227.56 193.142 -152.617 -10.249 227.56 -10.249 292.606 GPRESSURE: 41675000 299.403 163.092 49.3303 69.7766 19.8694 133.072 244.027 -4.84361 168.176 PRESSAVG: 41675000 -14.3107 -17.8227 15.4957 -17.8227 13.2302 -20.4302 15.4957 -20.4302 -25.0851 GPRESSAVG: 41675000 -13.7348 -18.7391 12.9263 -18.4396 14.0201 -20.7921 16.4586 -20.9193 -25.8085 TIMING: 41675000 CPU: 28947.3, 0.00973266/step Wall: 28947.3, 0.00973266/step, 22.5068 hours remaining, 3926.648438 MB of memory 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 1888.8675 10375.5668 6885.8265 93.9096 -81659.8619 701.8765 0.0000 0.0000 24250.5625 -37463.2524 308.1793 -61713.8150 -37294.7791 307.9932 125.1985 162.4828 349690.4934 -8.7219 -8.5077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41675000 PRESSURE: 41675500 -83.6416 -65.5106 344.241 -65.5106 71.4701 -36.1073 344.241 -36.1073 582.381 GPRESSURE: 41675500 92.8045 -46.2757 300.015 -122.093 30.2593 -43.323 349.552 -135.304 516.344 PRESSAVG: 41675500 38.7792 30.6222 59.6085 30.6222 -100.788 64.8874 59.6085 64.8874 -20.8149 GPRESSAVG: 41675500 38.4056 30.5939 62.0783 31.0245 -102.762 64.4893 58.4402 64.2328 -21.3743 TIMING: 41675500 CPU: 28952.1, 0.00960778/step Wall: 28952.1, 0.00960778/step, 22.2167 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41675500 1922.4196 10416.0867 6888.7743 87.3808 -81303.2902 525.1541 0.0000 0.0000 24357.0713 -37106.4033 309.5328 -61463.4747 -36928.6413 309.3323 190.0697 213.1359 351062.1285 -27.6078 -28.5770 PRESSURE: 41676000 30.5045 88.3152 28.5149 88.3152 458.02 -15.9968 28.5149 -15.9968 199.922 GPRESSURE: 41676000 131.802 104.695 30.2202 202.114 357.934 -32.0857 -26.4059 -13.4338 299.958 PRESSAVG: 41676000 30.5309 -14.9365 55.5617 -14.9365 -35.0141 11.4649 55.5617 11.4649 -17.6412 GPRESSAVG: 41676000 30.7807 -13.449 54.4453 -15.4308 -36.9118 12.3433 56.7058 12.1136 -16.8642 TIMING: 41676000 CPU: 28956.9, 0.00964283/step Wall: 28956.9, 0.00964284/step, 22.2964 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41676000 1925.9264 10454.0098 6868.2789 94.4752 -81546.4938 818.2422 0.0000 0.0000 24378.7138 -37006.8475 309.8079 -61385.5613 -36830.6658 309.9341 229.4822 263.2311 350914.3475 -7.3748 -7.6651 LDB: ============= START OF LOAD BALANCING ============== 28960.1 LDB: ============== END OF LOAD BALANCING =============== 28960.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28960.1 LDB: ============= START OF LOAD BALANCING ============== 28960.5 LDB: Largest compute 78 load 0.045212 is 13.7% of average load 0.328968 LDB: Average compute 0.012431 is 3.8% of average load 0.328968 LDB: TIME 28960.5 LOAD: AVG 0.328968 MAX 0.365063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28960.5 LOAD: AVG 0.328968 MAX 0.365063 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28960.5 LOAD: AVG 0.328968 MAX 0.347914 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28960.5 LDB: =============== DONE WITH MIGRATION ================ 28960.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41676500 -209.083 -203.639 50.1148 -203.639 208.827 -219.35 50.1148 -219.35 -334.743 GPRESSURE: 41676500 -30.5817 -138.346 42.424 -136.51 232.403 -220.809 -8.45843 -29.6292 -378.076 PRESSAVG: 41676500 50.3426 5.37508 -46.5936 5.37508 -16.4563 4.50349 -46.5936 4.50349 32.8405 GPRESSAVG: 41676500 53.3229 5.87149 -46.2613 4.38178 -16.0321 4.06666 -47.5041 5.92931 32.463 TIMING: 41676500 CPU: 28961.8, 0.00967588/step Wall: 28961.8, 0.00967588/step, 22.3714 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41676500 1908.6282 10499.2179 6901.8801 84.0987 -81438.8700 592.0004 0.0000 0.0000 24401.3068 -37051.7379 310.0950 -61453.0447 -36864.6995 310.4919 -111.6663 -58.7514 350021.0407 22.2423 23.2513 PRESSURE: 41677000 -17.4611 346.756 338.111 346.756 102.329 -188.435 338.111 -188.435 -36.2112 GPRESSURE: 41677000 -11.9096 278.817 340.896 358.823 83.4819 0.102625 262.957 -265.265 5.92617 PRESSAVG: 41677000 3.20758 33.3568 57.9693 33.3568 -30.9967 -13.1946 57.9693 -13.1946 16.9809 GPRESSAVG: 41677000 1.76613 33.6255 58.2678 33.0296 -32.9422 -11.3683 57.5175 -13.1181 18.4854 TIMING: 41677000 CPU: 28966.6, 0.00967335/step Wall: 28966.6, 0.00967335/step, 22.3642 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41677000 1918.8867 10427.8061 6881.4437 93.6736 -81232.3969 585.6175 0.0000 0.0000 24407.8333 -36917.1359 310.1779 -61324.9693 -36742.7664 310.3672 16.2190 25.8328 350068.0113 -3.6027 -4.2302 PRESSURE: 41677500 -32.0361 206.079 66.8973 206.079 -951.612 174.828 66.8973 174.828 -57.7598 GPRESSURE: 41677500 -164.149 100.843 -1.31918 293.195 -733.031 197.419 198.817 136.311 -107.492 PRESSAVG: 41677500 -1.2433 82.6925 44.8465 82.6925 -23.2809 43.1863 44.8465 43.1863 -3.48767 GPRESSAVG: 41677500 -0.589501 83.5921 43.88 80.7736 -22.1956 39.4679 44.6245 42.8045 -5.71814 TIMING: 41677500 CPU: 28971.5, 0.00970884/step Wall: 28971.5, 0.00970884/step, 22.445 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41677500 1935.2520 10362.3669 6879.6954 98.3437 -81556.6717 668.5787 0.0000 0.0000 24397.7540 -37214.6809 310.0498 -61612.4348 -37034.7224 310.8344 -347.1359 -334.8905 350515.6135 -9.3373 -9.5011 LDB: ============= START OF LOAD BALANCING ============== 28975.6 LDB: ============== END OF LOAD BALANCING =============== 28975.6 LDB: =============== DONE WITH MIGRATION ================ 28975.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28976 LDB: Largest compute 2466 load 0.042675 is 12.9% of average load 0.329971 LDB: Average compute 0.012457 is 3.8% of average load 0.329971 LDB: TIME 28976 LOAD: AVG 0.329971 MAX 0.357315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28976 LOAD: AVG 0.329971 MAX 0.357315 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28976 LOAD: AVG 0.329971 MAX 0.349602 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28976 LDB: =============== DONE WITH MIGRATION ================ 28976 Info: useSync: 1 useProxySync: 0 PRESSURE: 41678000 -237.173 -23.7049 305.396 -23.7049 -256.213 -196.015 305.396 -196.015 -94.5755 GPRESSURE: 41678000 -307.176 -20.0242 316.292 5.96524 -177.544 -164.163 253.968 -68.7798 -82.5641 PRESSAVG: 41678000 11.6237 46.5753 -47.6389 46.5753 -21.53 18.658 -47.6389 18.658 -15.5855 GPRESSAVG: 41678000 13.3285 45.1092 -49.0785 47.9133 -22.2091 18.1043 -50.0366 19.9506 -15.1546 TIMING: 41678000 CPU: 28976.3, 0.00973876/step Wall: 28976.3, 0.00973876/step, 22.5128 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41678000 1856.4105 10355.5604 6922.4140 96.4524 -81428.7886 633.4622 0.0000 0.0000 24185.1476 -37379.3414 307.3480 -61564.4890 -37204.7805 308.9048 -195.9872 -189.0948 351811.6291 -8.4973 -8.0117 PRESSURE: 41678500 39.3668 -94.5286 326.05 -94.5286 -42.3661 21.5332 326.05 21.5332 -623.61 GPRESSURE: 41678500 132.985 -60.0843 425.887 -213.945 -65.6575 8.50147 262.136 -82.6316 -720.565 PRESSAVG: 41678500 51.3919 10.1429 25.0389 10.1429 14.4151 31.0674 25.0389 31.0674 9.46843 GPRESSAVG: 41678500 49.3377 11.2848 24.7681 9.84306 14.54 30.4971 26.5075 32.7634 9.81449 TIMING: 41678500 CPU: 28981.2, 0.00974582/step Wall: 28981.2, 0.00974582/step, 22.5277 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41678500 1968.4562 10277.8396 6871.6507 91.7034 -81342.1358 501.2646 0.0000 0.0000 24593.4701 -37037.7512 312.5370 -61631.2212 -36850.5590 310.2522 -208.8696 -217.7459 350202.6454 25.0918 24.5641 PRESSURE: 41679000 -61.4492 -370.079 -5.65499 -370.079 -126.273 295.99 -5.65499 295.99 496.996 GPRESSURE: 41679000 6.07082 -207.022 -29.7349 -196.534 -9.32169 267.787 -28.8561 250.788 405.966 PRESSAVG: 41679000 74.7051 -6.33303 13.904 -6.33303 -25.5125 35.4605 13.904 35.4605 -16.2619 GPRESSAVG: 41679000 74.9017 -7.84381 13.7932 -5.21951 -26.0448 35.1405 14.4528 33.5321 -18.3362 TIMING: 41679000 CPU: 28986, 0.00964453/step Wall: 28986, 0.00964453/step, 22.2923 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41679000 1867.9978 10409.0852 6846.3387 85.8036 -81306.7667 590.5814 0.0000 0.0000 24425.1192 -37081.8409 310.3976 -61506.9601 -36902.5293 310.3573 103.0912 134.2384 350700.4333 10.9769 10.1736 LDB: ============= START OF LOAD BALANCING ============== 28991.1 LDB: ============== END OF LOAD BALANCING =============== 28991.1 LDB: =============== DONE WITH MIGRATION ================ 28991.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28991.5 LDB: Largest compute 2464 load 0.045702 is 13.9% of average load 0.329295 LDB: Average compute 0.012478 is 3.8% of average load 0.329295 LDB: TIME 28991.5 LOAD: AVG 0.329295 MAX 0.353332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 28991.5 LOAD: AVG 0.329295 MAX 0.353332 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 28991.5 LOAD: AVG 0.329295 MAX 0.348693 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 28991.5 LDB: =============== DONE WITH MIGRATION ================ 28991.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41679500 -54.6239 -29.5458 -123.074 -29.5458 -214.068 -177.371 -123.074 -177.371 184.042 GPRESSURE: 41679500 -53.335 157.688 -243.092 26.3366 -127.775 87.2455 -31.0709 110.766 228.495 PRESSAVG: 41679500 -16.7627 32.5308 59.8831 32.5308 36.0106 45.9835 59.8831 45.9835 -23.6923 GPRESSAVG: 41679500 -17.6066 32.8897 62.8304 31.303 36.5568 44.6651 58.8432 50.1571 -22.0897 TIMING: 41679500 CPU: 28990.9, 0.00969421/step Wall: 28990.9, 0.00969421/step, 22.4058 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41679500 1909.5661 10403.9983 6872.0996 78.7818 -81260.1299 475.3213 0.0000 0.0000 24435.2996 -37085.0631 310.5270 -61520.3627 -36910.3602 310.2030 -28.2167 15.7950 349227.9750 -1.4815 -1.0465 WRITING COORDINATES TO DCD FILE AT STEP 41680000 WRITING COORDINATES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41680000 443.744 95.3628 -25.5112 95.3628 -53.8454 -232.253 -25.5112 -232.253 229.421 GPRESSURE: 41680000 416.123 170.913 -110.827 17.535 194.113 -115.675 77.3296 -319.469 72.9155 PRESSAVG: 41680000 -7.87948 9.7241 -21.2664 9.7241 13.5394 -14.8346 -21.2664 -14.8346 32.6919 GPRESSAVG: 41680000 -7.95564 7.03987 -21.289 7.89551 13.0419 -14.6171 -18.5403 -16.3466 31.721 TIMING: 41680000 CPU: 28995.7, 0.00968124/step Wall: 28995.7, 0.00968124/step, 22.3744 hours remaining, 3926.648438 MB of memory 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 1911.2105 10416.0196 6844.9206 77.3249 -81722.3408 785.6471 0.0000 0.0000 24234.1170 -37453.1011 307.9703 -61687.2181 -37282.4847 310.1511 206.4400 227.7173 347955.4970 12.7839 12.2691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41680000 WRITING VELOCITIES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41680500 -23.234 -265.436 -250.77 -265.436 -404.845 86.7632 -250.77 86.7632 46.6182 GPRESSURE: 41680500 79.3481 -269.888 -163.276 -80.7582 -363.836 60.4669 -201.956 179.411 -102.597 PRESSAVG: 41680500 -2.42163 11.7591 -40.5975 11.7591 52.2794 15.0315 -40.5975 15.0315 33.8278 GPRESSAVG: 41680500 -1.11112 14.1147 -38.6333 13.341 51.3623 14.3066 -39.9239 15.0648 32.284 TIMING: 41680500 CPU: 29000.6, 0.00972344/step Wall: 29000.6, 0.00972344/step, 22.4706 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41680500 1891.9762 10354.8930 6829.9515 87.5404 -81350.1257 453.9371 0.0000 0.0000 24330.9354 -37400.8920 309.2007 -61731.8274 -37222.0748 309.0296 -127.1535 -129.0285 348580.6437 27.8952 27.5117 LDB: ============= START OF LOAD BALANCING ============== 29006.6 LDB: ============== END OF LOAD BALANCING =============== 29006.6 LDB: =============== DONE WITH MIGRATION ================ 29006.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29007 LDB: Largest compute 2466 load 0.044613 is 13.5% of average load 0.329878 LDB: Average compute 0.012474 is 3.8% of average load 0.329878 LDB: TIME 29007 LOAD: AVG 0.329878 MAX 0.352026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29007 LOAD: AVG 0.329878 MAX 0.352026 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29007 LOAD: AVG 0.329878 MAX 0.349513 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29007 LDB: =============== DONE WITH MIGRATION ================ 29007 Info: useSync: 1 useProxySync: 0 PRESSURE: 41681000 738.799 -101.118 265.332 -101.118 -179.704 310.642 265.332 310.642 699.671 GPRESSURE: 41681000 766.513 -23.4701 87.9362 -208.225 -71.8369 273.59 280.142 272.837 597.685 PRESSAVG: 41681000 -12.7674 -21.7643 11.3167 -21.7643 30.3509 35.0731 11.3167 35.0731 -22.63 GPRESSAVG: 41681000 -11.123 -22.0769 9.53149 -23.1462 31.6042 36.2967 12.6021 34.1391 -24.311 TIMING: 41681000 CPU: 29005.4, 0.00967375/step Wall: 29005.4, 0.00967375/step, 22.3544 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41681000 1919.1709 10442.0345 6893.4736 98.2169 -81397.5540 575.1077 0.0000 0.0000 24259.9601 -37209.5902 308.2987 -61469.5503 -37033.2303 309.1299 419.5890 430.7871 349412.3193 -1.6822 -1.2766 PRESSURE: 41681500 196.292 -97.211 266.001 -97.211 428.434 -67.1279 266.001 -67.1279 57.2013 GPRESSURE: 41681500 254.664 -165.639 157.653 -79.6286 359.775 48.9084 274.282 -152.148 90.6345 PRESSAVG: 41681500 24.1803 14.6167 -3.93871 14.6167 -13.4999 55.6343 -3.93871 55.6343 -6.60251 GPRESSAVG: 41681500 24.6075 15.4084 -3.93106 15.9976 -14.9286 56.8683 -1.92306 55.5417 -6.73617 TIMING: 41681500 CPU: 29010.2, 0.00968426/step Wall: 29010.2, 0.00968426/step, 22.3774 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41681500 1904.0979 10386.8762 6974.2254 98.0718 -81629.5659 801.8143 0.0000 0.0000 24152.7992 -37311.6811 306.9369 -61464.4803 -37137.4411 309.5379 227.3092 235.0246 350025.3300 1.3593 0.9809 PRESSURE: 41682000 -248.512 -401.232 294.72 -401.232 -101.745 -62.8605 294.72 -62.8605 -880.902 GPRESSURE: 41682000 -168.932 -568.616 294.752 -253.915 -160.103 -40.3857 138.073 -200.844 -762.798 PRESSAVG: 41682000 28.3556 -18.8147 -6.17622 -18.8147 24.0517 99.443 -6.17622 99.443 9.7075 GPRESSAVG: 41682000 28.905 -19.0712 -5.25237 -19.3853 25.2682 98.2872 -5.41453 99.2551 8.46221 TIMING: 41682000 CPU: 29015.1, 0.00977312/step Wall: 29015.1, 0.00977312/step, 22.5813 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41682000 1951.1614 10322.7555 6875.7937 95.0207 -81494.0678 473.5582 0.0000 0.0000 24387.8249 -37387.9533 309.9237 -61775.7782 -37214.3520 309.4682 -410.3861 -363.9443 351169.4609 20.7049 20.8785 PRESSURE: 41682500 -288.856 11.1947 60.1512 11.1947 -115.139 -62.165 60.1512 -62.165 -50.1964 GPRESSURE: 41682500 -110.327 -38.342 27.6219 -50.6699 -50.4718 -26.6385 8.34977 167.459 -235.334 PRESSAVG: 41682500 2.99041 -29.6488 -15.4131 -29.6488 11.5588 16.256 -15.4131 16.256 9.52369 GPRESSAVG: 41682500 3.96232 -30.7777 -15.3806 -30.5714 11.0326 14.9372 -15.1996 14.6839 9.77161 TIMING: 41682500 CPU: 29020, 0.00966243/step Wall: 29020, 0.00966243/step, 22.3242 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41682500 1920.3960 10406.3824 6885.8106 89.4274 -81291.1999 561.8125 0.0000 0.0000 24324.2402 -37103.1307 309.1156 -61427.3709 -36932.0227 309.4348 -151.3969 -132.0444 350463.2563 8.0243 8.2555 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 ============== 29022.5 LDB: Largest compute 2466 load 0.045027 is 13.7% of average load 0.329263 LDB: Average compute 0.012434 is 3.8% of average load 0.329263 LDB: TIME 29022.5 LOAD: AVG 0.329263 MAX 0.35905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29022.5 LOAD: AVG 0.329263 MAX 0.35905 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29022.6 LOAD: AVG 0.329263 MAX 0.348827 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29022.6 LDB: =============== DONE WITH MIGRATION ================ 29022.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41683000 -126.104 69.9982 -35.7719 69.9982 135.586 -343.435 -35.7719 -343.435 420.228 GPRESSURE: 41683000 -103.221 115.001 -102.209 -116.565 73.1549 -346.315 -112.233 -306.82 531.379 PRESSAVG: 41683000 25.5395 -62.9005 -4.62978 -62.9005 3.04505 -44.141 -4.62978 -44.141 -6.28892 GPRESSAVG: 41683000 24.993 -60.4516 -4.16893 -63.2339 4.48861 -43.6219 -3.40595 -44.2034 -5.90763 TIMING: 41683000 CPU: 29024.8, 0.00969983/step Wall: 29024.8, 0.00969983/step, 22.4093 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41683000 1997.0524 10559.9890 6928.6862 97.8763 -81321.9293 490.8836 0.0000 0.0000 24417.9814 -36829.4603 310.3069 -61247.4418 -36647.4267 310.2422 143.2366 167.1042 349296.7605 7.4319 7.8580 PRESSURE: 41683500 367.933 203.617 28.5461 203.617 322.365 -300.145 28.5461 -300.145 -281.603 GPRESSURE: 41683500 517.427 83.7703 197.572 269.938 478.812 -418.079 107.579 -200.753 -500.142 PRESSAVG: 41683500 55.3539 -40.8141 -43.8386 -40.8141 -15.9562 28.8276 -43.8386 28.8276 29.0126 GPRESSAVG: 41683500 55.3872 -41.7531 -44.3842 -41.4511 -13.8235 30.641 -43.0395 27.6299 28.1596 TIMING: 41683500 CPU: 29029.6, 0.00955148/step Wall: 29029.6, 0.00955148/step, 22.0652 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41683500 1916.5778 10411.8353 6939.3675 84.8494 -81288.6402 552.9292 0.0000 0.0000 24375.1932 -37007.8879 309.7631 -61383.0811 -36823.1562 311.1932 136.2315 165.3658 350160.7893 22.8035 23.2411 PRESSURE: 41684000 -363.268 -126.575 -137.194 -126.575 -122.272 -32.8083 -137.194 -32.8083 -345.184 GPRESSURE: 41684000 -367.136 -183.879 -199.969 77.0525 -116.47 15.3241 -137.317 -179.976 -293.791 PRESSAVG: 41684000 45.5155 24.5965 -72.3539 24.5965 -81.0685 4.10884 -72.3539 4.10884 0.315213 GPRESSAVG: 41684000 45.6417 24.6797 -72.0565 26.0879 -80.3481 3.40357 -69.082 5.56344 1.21579 TIMING: 41684000 CPU: 29034.4, 0.0096601/step Wall: 29034.4, 0.0096601/step, 22.3148 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41684000 1927.8236 10332.4496 6902.2600 91.8310 -81308.7684 479.1718 0.0000 0.0000 24277.4044 -37297.8279 308.5204 -61575.2323 -37124.1440 310.0728 -276.9078 -259.1324 351120.8290 -11.7459 -11.1635 LDB: ============= START OF LOAD BALANCING ============== 29037.6 LDB: ============== END OF LOAD BALANCING =============== 29037.6 LDB: =============== DONE WITH MIGRATION ================ 29037.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29038 LDB: Largest compute 2466 load 0.045725 is 13.9% of average load 0.329452 LDB: Average compute 0.012423 is 3.8% of average load 0.329452 LDB: TIME 29038 LOAD: AVG 0.329452 MAX 0.355474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29038 LOAD: AVG 0.329452 MAX 0.355474 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29038 LOAD: AVG 0.329452 MAX 0.34903 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29038 LDB: =============== DONE WITH MIGRATION ================ 29038 Info: useSync: 1 useProxySync: 0 PRESSURE: 41684500 382.618 -214.846 -190.004 -214.846 681.298 -209.726 -190.004 -209.726 432.158 GPRESSURE: 41684500 413.399 -173.847 -274.002 -311.15 702.699 -158.757 -1.97591 -269.478 488.032 PRESSAVG: 41684500 12.3462 -50.8162 27.5571 -50.8162 -48.376 -17.6428 27.5571 -17.6428 -9.65129 GPRESSAVG: 41684500 11.6114 -52.4875 28.1138 -51.0455 -48.5854 -17.6129 24.2132 -19.2734 -7.89176 TIMING: 41684500 CPU: 29039.2, 0.00966186/step Wall: 29039.2, 0.00966186/step, 22.3176 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41684500 1873.7075 10452.5165 6880.7037 83.6851 -81387.1130 671.4180 0.0000 0.0000 24357.3392 -37067.7429 309.5362 -61425.0821 -36890.7344 309.4886 498.6915 534.7100 349552.6605 -15.2270 -14.9552 WRITING COORDINATES TO DCD FILE AT STEP 41685000 WRITING COORDINATES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41685000 -285.955 97.4371 -177.73 97.4371 -514.729 -284.596 -177.73 -284.596 -231.11 GPRESSURE: 41685000 -271.707 -54.253 -150.754 85.2901 -407.008 -150.587 -359.869 -296.89 -287.162 PRESSAVG: 41685000 -14.7321 -0.450702 48.2717 -0.450702 40.4019 20.2103 48.2717 20.2103 4.12243 GPRESSAVG: 41685000 -14.2754 -2.8085 50.5208 -0.701909 41.377 19.9299 49.139 19.4275 3.0004 TIMING: 41685000 CPU: 29044.1, 0.00971033/step Wall: 29044.1, 0.00971033/step, 22.4282 hours remaining, 3926.648438 MB of memory 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 1930.4975 10404.8170 6843.8460 90.1178 -81558.1231 692.7568 0.0000 0.0000 24482.1413 -37113.9469 311.1222 -61596.0881 -36931.0380 310.6211 -343.9314 -321.9590 351252.2535 9.9307 10.0340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41685000 PRESSURE: 41685500 54.3142 167.576 -144.181 167.576 154.579 -370.545 -144.181 -370.545 87.0305 GPRESSURE: 41685500 161.711 296.975 -224.866 124.138 186.056 -416.991 -130.587 -178.501 77.5087 PRESSAVG: 41685500 -33.6121 32.9188 -73.8281 32.9188 -6.35829 -23.5702 -73.8281 -23.5702 -27.8641 GPRESSAVG: 41685500 -33.5063 34.7085 -74.0541 33.1359 -6.03625 -23.5995 -74.1571 -23.8759 -26.2013 TIMING: 41685500 CPU: 29049, 0.00975883/step Wall: 29049, 0.00975883/step, 22.5388 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41685500 1874.2087 10465.8107 6840.2135 85.4967 -81673.5440 790.9068 0.0000 0.0000 24354.9908 -37261.9169 309.5064 -61616.9076 -37097.2634 309.4444 98.6413 141.7585 351356.7013 -22.6115 -21.9146 LDB: ============= START OF LOAD BALANCING ============== 29053.1 LDB: ============== END OF LOAD BALANCING =============== 29053.1 LDB: =============== DONE WITH MIGRATION ================ 29053.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29053.5 LDB: Largest compute 2466 load 0.045460 is 13.8% of average load 0.329210 LDB: Average compute 0.012373 is 3.8% of average load 0.329210 LDB: TIME 29053.5 LOAD: AVG 0.32921 MAX 0.352272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29053.5 LOAD: AVG 0.32921 MAX 0.352272 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29053.5 LOAD: AVG 0.32921 MAX 0.348444 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29053.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29053.5 PRESSURE: 41686000 -51.5809 -181.81 176.264 -181.81 -120.471 146.17 176.264 146.17 222.827 GPRESSURE: 41686000 106.628 -131.2 247.913 -256.797 -125.554 203.05 180.009 372.101 158.318 PRESSAVG: 41686000 -56.7236 -22.1974 -40.8656 -22.1974 50.5218 -21.7291 -40.8656 -21.7291 13.893 GPRESSAVG: 41686000 -55.9724 -22.42 -40.0923 -21.9441 49.9921 -21.8707 -39.8697 -20.5806 14.8604 TIMING: 41686000 CPU: 29053.8, 0.00955648/step Wall: 29053.8, 0.00955648/step, 22.0702 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41686000 1935.5792 10295.9199 6862.5799 86.1603 -81538.0077 773.0533 0.0000 0.0000 24493.4920 -37091.2232 311.2665 -61584.7152 -36912.5204 309.9369 16.9249 46.4644 350787.9394 2.5638 2.9600 PRESSURE: 41686500 -391.444 -148.677 -17.7843 -148.677 -183.32 9.89345 -17.7843 9.89345 181.898 GPRESSURE: 41686500 -450.671 -103.654 74.2912 -221.615 -49.9578 -135.935 -19.2235 61.3422 194.876 PRESSAVG: 41686500 9.64909 -16.1319 37.6982 -16.1319 -2.39407 -46.0163 37.6982 -46.0163 8.83119 GPRESSAVG: 41686500 9.99457 -16.2887 37.1155 -15.563 -1.91501 -45.1383 37.4782 -47.0053 9.09314 TIMING: 41686500 CPU: 29058.6, 0.0096534/step Wall: 29058.6, 0.0096534/step, 22.2926 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41686500 1914.0218 10344.5166 6868.4474 86.2195 -81194.2024 351.6970 0.0000 0.0000 24574.2386 -37055.0615 312.2926 -61629.3000 -36875.2116 311.0325 -130.9553 -101.9175 349635.1634 5.3621 5.7242 PRESSURE: 41687000 -480.974 -69.5625 89.2893 -69.5625 -597.065 -205.743 89.2893 -205.743 -274.088 GPRESSURE: 41687000 -547.888 -67.0753 118.27 29.5054 -501.09 -292.776 154.616 -111.343 -222.106 PRESSAVG: 41687000 -33.7814 32.8246 28.4438 32.8246 39.62 4.4548 28.4438 4.4548 -6.56346 GPRESSAVG: 41687000 -35.4629 32.4959 28.3066 33.3243 40.2966 4.32456 28.5531 4.31721 -5.28648 TIMING: 41687000 CPU: 29063.5, 0.00979657/step Wall: 29063.5, 0.00979657/step, 22.6219 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41687000 1912.0953 10423.1944 6846.7449 81.4003 -81377.4465 670.0046 0.0000 0.0000 24576.8936 -36867.1134 312.3264 -61444.0071 -36686.3993 310.6539 -450.7089 -423.6943 350904.2747 -0.2416 -0.1509 LDB: ============= START OF LOAD BALANCING ============== 29068.6 LDB: ============== END OF LOAD BALANCING =============== 29068.6 LDB: =============== DONE WITH MIGRATION ================ 29068.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29069 LDB: Largest compute 2466 load 0.046861 is 14.2% of average load 0.329780 LDB: Average compute 0.012447 is 3.8% of average load 0.329780 LDB: TIME 29069 LOAD: AVG 0.32978 MAX 0.356411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29069 LOAD: AVG 0.32978 MAX 0.356411 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29069 LOAD: AVG 0.32978 MAX 0.348331 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29069 LDB: =============== DONE WITH MIGRATION ================ 29069 Info: useSync: 1 useProxySync: 0 PRESSURE: 41687500 125.687 333.316 -122.286 333.316 -263.171 -289.936 -122.286 -289.936 -505.364 GPRESSURE: 41687500 122.904 238.839 -70.3088 129.433 -201.645 -225.015 -3.3369 -236.169 -571.759 PRESSAVG: 41687500 7.17073 -28.8129 28.9474 -28.8129 36.8626 -6.7523 28.9474 -6.7523 2.08117 GPRESSAVG: 41687500 7.65653 -27.1193 29.7943 -29.5541 36.4172 -7.04496 31.0551 -6.29762 2.62927 TIMING: 41687500 CPU: 29068.3, 0.00970415/step Wall: 29068.3, 0.00970415/step, 22.4072 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41687500 1951.5509 10418.4063 6909.5630 80.2919 -81401.9712 543.8393 0.0000 0.0000 24418.0473 -37080.2724 310.3077 -61498.3197 -36904.2247 310.8559 -214.2826 -216.8334 348533.8082 15.3715 15.5677 PRESSURE: 41688000 -30.4504 -60.3038 168.109 -60.3038 107.094 -300.08 168.109 -300.08 401.997 GPRESSURE: 41688000 141.776 52.4318 137.38 43.4558 14.3725 -236.284 103.128 -253.111 355.332 PRESSAVG: 41688000 44.9736 -56.9251 -63.8493 -56.9251 -22.5189 -3.40606 -63.8493 -3.40606 19.9896 GPRESSAVG: 41688000 45.5044 -56.53 -65.0206 -56.5031 -21.5791 -4.36689 -63.7832 -2.83959 19.3271 TIMING: 41688000 CPU: 29073.2, 0.00975279/step Wall: 29073.2, 0.00975279/step, 22.5181 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41688000 1962.7212 10440.7228 6870.4516 98.9434 -81388.6899 529.9983 0.0000 0.0000 24422.7161 -37063.1367 310.3671 -61485.8528 -36880.7566 310.9304 159.5468 170.4933 349253.4045 14.1481 14.4175 PRESSURE: 41688500 -578.952 50.172 67.798 50.172 122.828 11.0398 67.798 11.0398 -742.187 GPRESSURE: 41688500 -433.886 63.6954 111.936 -8.17852 -165.886 -2.74127 210.236 43.2255 -511.489 PRESSAVG: 41688500 -16.0731 -61.524 6.79718 -61.524 -17.7778 -30.2388 6.79718 -30.2388 -12.1586 GPRESSAVG: 41688500 -17.8237 -62.9397 6.34131 -63.1678 -18.5259 -30.4431 6.6 -29.2604 -11.2218 TIMING: 41688500 CPU: 29078.1, 0.00973676/step Wall: 29078.1, 0.00973676/step, 22.4797 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41688500 2014.8388 10521.0515 6894.9960 75.1681 -81432.6385 634.3048 0.0000 0.0000 24436.2123 -36856.0670 310.5386 -61292.2793 -36687.0779 310.4655 -399.4368 -370.4203 350671.6197 -15.3365 -15.8571 LDB: ============= START OF LOAD BALANCING ============== 29084.2 LDB: ============== END OF LOAD BALANCING =============== 29084.2 LDB: =============== DONE WITH MIGRATION ================ 29084.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29084.6 LDB: Largest compute 2466 load 0.044850 is 13.6% of average load 0.330326 LDB: Average compute 0.012450 is 3.8% of average load 0.330326 LDB: TIME 29084.6 LOAD: AVG 0.330326 MAX 0.350798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29084.6 LOAD: AVG 0.330326 MAX 0.350798 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29084.6 LOAD: AVG 0.330326 MAX 0.349344 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29084.6 LDB: =============== DONE WITH MIGRATION ================ 29084.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41689000 -55.7136 167.376 -233.569 167.376 -410.144 -46.0656 -233.569 -46.0656 -76.4382 GPRESSURE: 41689000 -8.83683 229.951 -207.234 24.5045 -378.758 -169.892 -100.87 -182.084 -95.7259 PRESSAVG: 41689000 -46.1455 -77.1746 -43.8317 -77.1746 36.461 -29.223 -43.8317 -29.223 -1.55256 GPRESSAVG: 41689000 -45.6343 -77.4477 -43.0274 -78.4128 35.791 -28.2839 -43.5232 -30.8484 -1.55023 TIMING: 41689000 CPU: 29083, 0.00975105/step Wall: 29083, 0.00975105/step, 22.5114 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41689000 2001.5183 10385.2497 6805.9408 92.9430 -81444.1942 625.3548 0.0000 0.0000 24403.1442 -37130.0433 310.1183 -61533.1875 -36954.7684 310.6330 -180.7651 -161.1070 349681.8399 -3.7457 -3.7979 PRESSURE: 41689500 -28.2373 -88.5665 67.5348 -88.5665 -343.445 -141.832 67.5348 -141.832 -298.098 GPRESSURE: 41689500 -34.3308 -126.108 48.0027 -31.1378 -356.691 -16.2098 182.517 -204.527 -216.78 PRESSAVG: 41689500 -23.9803 -59.5968 -5.92693 -59.5968 54.4643 14.5324 -5.92693 14.5324 -13.1722 GPRESSAVG: 41689500 -25.7603 -57.6545 -7.25911 -58.6472 54.0245 15.4719 -6.63138 12.9199 -12.3457 TIMING: 41689500 CPU: 29087.8, 0.0097581/step Wall: 29087.8, 0.0097581/step, 22.5263 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41689500 1959.1112 10391.6065 6897.7643 82.3835 -81329.4335 499.0576 0.0000 0.0000 24304.7759 -37194.7346 308.8683 -61499.5104 -37019.8769 309.9655 -223.2601 -202.6005 350695.5221 5.7706 5.3062 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 38.925 105.232 -153 105.232 36.9921 157.642 -153 157.642 -175.078 GPRESSURE: 41690000 29.8924 134.539 -211.142 156.726 59.4164 213.197 -264.864 169.876 -96.934 PRESSAVG: 41690000 -11.3256 -50.5014 71.7914 -50.5014 33.0291 2.5533 71.7914 2.5533 6.30243 GPRESSAVG: 41690000 -9.8804 -49.1724 73.7235 -52.5144 32.4701 2.93042 70.8281 0.392461 6.66459 TIMING: 41690000 CPU: 29092.7, 0.00970388/step Wall: 29092.7, 0.00970388/step, 22.3998 hours remaining, 3926.648438 MB of memory 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 1928.5889 10436.0257 6869.2413 87.5091 -81513.5710 493.6906 0.0000 0.0000 24444.2197 -37254.2957 310.6403 -61698.5154 -37080.0190 310.1398 -33.0537 -2.5417 349065.5373 9.3353 9.7514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41690000 PRESSURE: 41690500 -23.583 -57.0228 253.481 -57.0228 13.8713 17.0665 253.481 17.0665 278.454 GPRESSURE: 41690500 -26.324 -138.844 159.551 144.04 184.618 -89.1513 307.516 -126.694 149.783 PRESSAVG: 41690500 34.6672 -21.3242 -22.0536 -21.3242 -49.5289 15.8964 -22.0536 15.8964 18.1594 GPRESSAVG: 41690500 36.3408 -22.5516 -21.3863 -21.9745 -50.7476 15.215 -20.4111 18.1022 19.0288 TIMING: 41690500 CPU: 29097.5, 0.00970291/step Wall: 29097.5, 0.00970291/step, 22.3962 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41690500 1867.1848 10469.6623 6867.7267 96.7805 -81543.0920 548.6088 0.0000 0.0000 24354.5191 -37338.6097 309.5004 -61693.1288 -37158.3970 309.3567 89.5807 102.6922 349868.9123 1.0992 1.5406 LDB: ============= START OF LOAD BALANCING ============== 29099.7 LDB: ============== END OF LOAD BALANCING =============== 29099.7 LDB: =============== DONE WITH MIGRATION ================ 29099.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29100.1 LDB: Largest compute 112 load 0.044204 is 13.4% of average load 0.330030 LDB: Average compute 0.012449 is 3.8% of average load 0.330030 LDB: TIME 29100.1 LOAD: AVG 0.33003 MAX 0.357568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29100.1 LOAD: AVG 0.33003 MAX 0.357568 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29100.1 LOAD: AVG 0.33003 MAX 0.349243 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29100.1 LDB: =============== DONE WITH MIGRATION ================ 29100.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41691000 337.096 -467.097 -66.991 -467.097 32.3892 276.313 -66.991 276.313 555.355 GPRESSURE: 41691000 324.777 -475.9 -207.846 -277.372 41.2591 126.386 -2.01058 334.812 541.549 PRESSAVG: 41691000 20.1368 -6.27386 35.6149 -6.27386 21.8572 25.7135 35.6149 25.7135 -12.1356 GPRESSAVG: 41691000 21.0301 -4.22203 34.781 -7.17431 21.9114 26.5261 34.0457 26.1404 -12.6372 TIMING: 41691000 CPU: 29102.4, 0.00968572/step Wall: 29102.4, 0.00968572/step, 22.3552 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41691000 1944.8658 10455.6446 6800.7339 95.2517 -81838.0853 774.7342 0.0000 0.0000 24368.0719 -37398.7831 309.6726 -61766.8550 -37218.9575 309.3742 308.2803 302.5283 349707.8212 9.9528 10.1015 PRESSURE: 41691500 241.688 -117.559 -14.0791 -117.559 -503.407 -63.4614 -14.0791 -63.4614 -206.078 GPRESSURE: 41691500 236.334 -294.169 -10.7799 71.649 -501.009 -91.9171 -101.566 131.346 -112.689 PRESSAVG: 41691500 -4.17764 -37.4052 55.4226 -37.4052 -1.878 -13.7272 55.4226 -13.7272 4.7258 GPRESSAVG: 41691500 -3.50785 -37.5113 55.4084 -37.6411 -0.378166 -14.5067 55.1492 -14.2115 3.8989 TIMING: 41691500 CPU: 29107.2, 0.00960025/step Wall: 29107.2, 0.00960025/step, 22.1566 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41691500 1909.9038 10437.0862 6884.7731 98.8984 -81498.2014 657.5246 0.0000 0.0000 24334.0974 -37175.9179 309.2409 -61510.0152 -37002.2376 309.8253 -155.9323 -125.7877 350024.5862 -0.4433 0.0043 PRESSURE: 41692000 -85.1021 282.177 610.92 282.177 28.6879 81.3776 610.92 81.3776 -793.174 GPRESSURE: 41692000 -237.567 57.4155 506.759 253.71 -34.9793 16.1667 548.014 43.6221 -548.455 PRESSAVG: 41692000 15.4359 9.59204 25.3323 9.59204 -8.89365 -22.4358 25.3323 -22.4358 -3.45249 GPRESSAVG: 41692000 13.3452 8.42512 25.3458 9.22754 -8.47025 -22.5913 25.301 -22.3203 -2.38214 TIMING: 41692000 CPU: 29112, 0.00959594/step Wall: 29112, 0.00959594/step, 22.1453 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41692000 1990.7298 10479.1918 6836.1886 85.9132 -81447.7479 621.7082 0.0000 0.0000 24279.1484 -37154.8677 308.5426 -61434.0162 -36977.5117 309.6904 -283.1960 -273.6670 350519.9521 1.0299 0.8309 LDB: ============= START OF LOAD BALANCING ============== 29115.1 LDB: ============== END OF LOAD BALANCING =============== 29115.1 LDB: =============== DONE WITH MIGRATION ================ 29115.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29115.5 LDB: Largest compute 77 load 0.043990 is 13.3% of average load 0.330527 LDB: Average compute 0.012471 is 3.8% of average load 0.330527 LDB: TIME 29115.5 LOAD: AVG 0.330527 MAX 0.352458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29115.5 LOAD: AVG 0.330527 MAX 0.352458 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29115.5 LOAD: AVG 0.330527 MAX 0.350067 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29115.5 LDB: =============== DONE WITH MIGRATION ================ 29115.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41692500 -475.151 -190.936 139.265 -190.936 -136.049 -4.95126 139.265 -4.95126 244.872 GPRESSURE: 41692500 -432.55 -94.7017 176.927 -68.5652 -79.5484 -35.4784 82.5425 49.4013 137.732 PRESSAVG: 41692500 -34.5733 -14.3727 55.1918 -14.3727 5.87294 25.0477 55.1918 25.0477 6.63524 GPRESSAVG: 41692500 -36.3204 -14.272 55.8347 -14.9301 5.45532 25.8924 57.169 21.2635 5.96136 TIMING: 41692500 CPU: 29116.8, 0.00965727/step Wall: 29116.8, 0.00965727/step, 22.2855 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41692500 1983.4047 10500.1835 6913.2937 87.2078 -81703.7577 736.5934 0.0000 0.0000 24370.7528 -37112.3219 309.7067 -61483.0747 -36932.9032 310.2525 -122.1091 -124.7889 348108.1266 -7.3550 -8.3013 PRESSURE: 41693000 10.5872 -233.444 95.2073 -233.444 -14.1129 13.0235 95.2073 13.0235 617.919 GPRESSURE: 41693000 33.0861 -65.704 127.721 -184.595 59.5717 48.3567 80.5619 -161.711 589.707 PRESSAVG: 41693000 40.3612 -43.8163 60.1713 -43.8163 1.74073 -62.2975 60.1713 -62.2975 7.45763 GPRESSAVG: 41693000 42.753 -44.6635 59.9601 -41.6542 2.31887 -64.1352 60.8427 -61.5634 6.17752 TIMING: 41693000 CPU: 29121.6, 0.00967/step Wall: 29121.6, 0.00967/step, 22.3135 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41693000 1893.3804 10422.0315 6869.7947 89.5484 -81373.3908 724.3293 0.0000 0.0000 24408.1308 -36966.1759 310.1817 -61374.3067 -36790.3889 310.3237 204.7977 227.4550 351369.9226 16.5198 17.0831 PRESSURE: 41693500 782.704 -11.7228 50.9818 -11.7228 121.921 -50.9342 50.9818 -50.9342 629.511 GPRESSURE: 41693500 807.465 -42.8745 124.373 349.499 176.17 74.6512 -48.0615 -45.0159 481.993 PRESSAVG: 41693500 -11.5168 -29.4387 -4.47698 -29.4387 22.8555 -18.823 -4.47698 -18.823 -0.736308 GPRESSAVG: 41693500 -11.6539 -29.1535 -6.26978 -28.9673 24.0408 -19.077 -6.24046 -17.4774 0.182159 TIMING: 41693500 CPU: 29126.5, 0.0096238/step Wall: 29126.5, 0.0096238/step, 22.2056 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41693500 1849.1344 10420.9452 6847.2087 99.2554 -81764.1100 775.8744 0.0000 0.0000 24425.2914 -37346.4004 310.3998 -61771.6918 -37170.1917 310.1239 511.3785 488.5427 349613.1561 3.5341 4.1897 LDB: ============= START OF LOAD BALANCING ============== 29130.6 LDB: ============== END OF LOAD BALANCING =============== 29130.6 LDB: =============== DONE WITH MIGRATION ================ 29130.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29130.9 LDB: Largest compute 77 load 0.046068 is 14.0% of average load 0.329427 LDB: Average compute 0.012468 is 3.8% of average load 0.329427 LDB: TIME 29130.9 LOAD: AVG 0.329427 MAX 0.357358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29130.9 LOAD: AVG 0.329427 MAX 0.357358 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29130.9 LOAD: AVG 0.329427 MAX 0.346205 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29130.9 LDB: =============== DONE WITH MIGRATION ================ 29130.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41694000 368.226 -235.083 77.7163 -235.083 173.341 225.67 77.7163 225.67 17.3603 GPRESSURE: 41694000 362.02 -104.413 97.5042 -317.659 202.752 239.525 -109.887 214.637 77.4918 PRESSAVG: 41694000 -7.33008 -12.5691 2.11276 -12.5691 -10.8907 -23.3219 2.11276 -23.3219 -11.2594 GPRESSAVG: 41694000 -8.43267 -13.5373 3.18526 -13.751 -10.0302 -24.0598 2.30742 -24.6924 -12.7187 TIMING: 41694000 CPU: 29131.2, 0.00954105/step Wall: 29131.2, 0.00954105/step, 22.0133 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41694000 1852.6695 10446.3873 6861.0490 89.5028 -82068.4555 764.0063 0.0000 0.0000 24368.3970 -37686.4436 309.6768 -62054.8406 -37511.0632 308.9472 186.3093 214.0882 349566.5898 -9.8267 -10.3938 PRESSURE: 41694500 383.208 261.973 -14.8635 261.973 450.523 -75.3087 -14.8635 -75.3087 238.315 GPRESSURE: 41694500 396.833 314.515 -98.7771 266.087 559.546 -158.481 -4.29006 -11.3226 131.359 PRESSAVG: 41694500 -18.8993 -55.1603 -27.0806 -55.1603 45.144 -3.99695 -27.0806 -3.99695 16.5813 GPRESSAVG: 41694500 -20.0951 -56.5306 -28.5135 -55.0643 45.3719 -5.34971 -27.6375 -4.00177 14.7347 TIMING: 41694500 CPU: 29136, 0.00958517/step Wall: 29136, 0.00958517/step, 22.1138 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41694500 1907.8306 10401.0673 6821.7617 91.4070 -81911.3238 818.9341 0.0000 0.0000 24279.5090 -37590.8142 308.5472 -61870.3232 -37412.8091 308.4334 357.3487 362.5790 349398.4550 14.2753 13.3372 WRITING COORDINATES TO DCD FILE AT STEP 41695000 WRITING COORDINATES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41695000 584.812 -10.5407 13.5909 -10.5407 -105.448 -106.202 13.5909 -106.202 109.028 GPRESSURE: 41695000 543.012 87.2895 94.2969 111.416 -137.331 77.6509 -35.025 22.4348 240.523 PRESSAVG: 41695000 -14.7655 -58.5843 -17.6906 -58.5843 53.3622 27.3466 -17.6906 27.3466 6.29288 GPRESSAVG: 41695000 -14.394 -58.7282 -18.3508 -58.9236 53.1014 28.6142 -17.846 26.5939 7.59579 TIMING: 41695000 CPU: 29140.9, 0.00967361/step Wall: 29140.9, 0.00967361/step, 22.3165 hours remaining, 3926.648438 MB of memory 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 1890.2296 10343.2117 6873.0818 92.5249 -81708.2921 668.8022 0.0000 0.0000 24477.1150 -37363.3268 311.0584 -61840.4419 -37186.5305 308.5856 196.1309 215.4013 347623.9764 14.9632 15.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41695000 LDB: ============= START OF LOAD BALANCING ============== 29145.9 LDB: ============== END OF LOAD BALANCING =============== 29145.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29145.9 LDB: ============= START OF LOAD BALANCING ============== 29146.3 LDB: Largest compute 2466 load 0.044647 is 13.5% of average load 0.331701 LDB: Average compute 0.012551 is 3.8% of average load 0.331701 LDB: TIME 29146.3 LOAD: AVG 0.331701 MAX 0.36103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29146.3 LOAD: AVG 0.331701 MAX 0.36103 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29146.3 LOAD: AVG 0.331701 MAX 0.349959 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29146.3 LDB: =============== DONE WITH MIGRATION ================ 29146.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41695500 23.026 -79.5079 130.648 -79.5079 -164.695 -99.5441 130.648 -99.5441 -316.545 GPRESSURE: 41695500 186.109 -68.7205 160.637 -61.4859 -107.799 -108.498 265.598 -29.4901 -395.887 PRESSAVG: 41695500 -79.6962 -57.7644 70.4024 -57.7644 118.633 -2.89287 70.4024 -2.89287 3.63749 GPRESSAVG: 41695500 -79.5843 -55.6274 71.1125 -58.1674 118.726 -4.67416 69.4964 -3.02156 3.1488 TIMING: 41695500 CPU: 29145.7, 0.00968335/step Wall: 29145.7, 0.00968335/step, 22.3376 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41695500 1887.9989 10471.4657 6840.4281 92.2231 -81520.3006 587.7357 0.0000 0.0000 24445.2930 -37195.1562 310.6540 -61640.4492 -37010.2357 309.5147 -152.7380 -105.8591 349526.2511 14.1914 14.0969 PRESSURE: 41696000 508.794 371.457 154.228 371.457 624.441 -223.112 154.228 -223.112 626.326 GPRESSURE: 41696000 624.211 478.392 238.666 164.947 618.218 -232.576 105.676 -212.393 648.713 PRESSAVG: 41696000 -35.5816 14.2582 60.8666 14.2582 62.9998 -24.2571 60.8666 -24.2571 -6.40855 GPRESSAVG: 41696000 -35.0304 12.4181 57.9288 14.9353 62.7356 -22.5006 60.417 -23.1771 -8.22021 TIMING: 41696000 CPU: 29150.5, 0.00963956/step Wall: 29150.5, 0.00963956/step, 22.2352 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41696000 1927.4010 10374.4708 6836.4478 77.0957 -81872.2792 898.2659 0.0000 0.0000 24618.3422 -37140.2557 312.8531 -61758.5979 -36951.9384 310.4043 586.5204 630.3808 349431.9089 7.0032 6.4950 PRESSURE: 41696500 -369.309 -11.9095 287.826 -11.9095 23.2321 386.791 287.826 386.791 -485.491 GPRESSURE: 41696500 -314.03 14.6221 176.298 58.8988 -73.6675 410.333 329.298 156.039 -397.3 PRESSAVG: 41696500 11.2756 -8.14609 45.819 -8.14609 -22.0698 12.6943 45.819 12.6943 -8.93589 GPRESSAVG: 41696500 10.6062 -7.53944 48.1814 -6.11651 -22.7364 12.7508 44.5762 9.99441 -10.6111 TIMING: 41696500 CPU: 29155.3, 0.00963149/step Wall: 29155.3, 0.00963149/step, 22.2153 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41696500 1908.5298 10413.7724 6929.7938 90.9669 -81345.4527 500.2133 0.0000 0.0000 24273.9533 -37228.2231 308.4766 -61502.1763 -37046.5261 309.3042 -277.1894 -261.6657 351097.8879 -6.5767 -7.5805 LDB: ============= START OF LOAD BALANCING ============== 29161.4 LDB: ============== END OF LOAD BALANCING =============== 29161.4 LDB: =============== DONE WITH MIGRATION ================ 29161.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29161.8 LDB: Largest compute 78 load 0.045273 is 13.8% of average load 0.327707 LDB: Average compute 0.012433 is 3.8% of average load 0.327707 LDB: TIME 29161.8 LOAD: AVG 0.327707 MAX 0.349559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29161.8 LOAD: AVG 0.327707 MAX 0.349559 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29161.8 LOAD: AVG 0.327707 MAX 0.346664 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29161.8 LDB: =============== DONE WITH MIGRATION ================ 29161.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41697000 -11.8268 -130.629 49.1492 -130.629 56.3196 152.127 49.1492 152.127 -169.435 GPRESSURE: 41697000 24.8464 -60.6748 -16.6346 85.7889 36.8069 182.956 212.902 128.901 -81.7302 PRESSAVG: 41697000 -30.5025 9.06735 -15.876 9.06735 81.1917 96.1181 -15.876 96.1181 -6.54669 GPRESSAVG: 41697000 -28.5656 9.32643 -17.9934 7.74855 81.4491 95.9221 -13.6242 95.9289 -8.62092 TIMING: 41697000 CPU: 29160.2, 0.00971348/step Wall: 29160.2, 0.00971348/step, 22.4031 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41697000 1929.1248 10536.3869 6927.3394 81.1797 -81790.1430 849.6985 0.0000 0.0000 24389.4688 -37076.9450 309.9445 -61466.4137 -36897.4609 310.3470 -41.6475 -6.6923 350816.0788 14.7142 14.7542 PRESSURE: 41697500 310.317 57.5297 667.92 57.5297 -71.5705 20.9373 667.92 20.9373 -257.579 GPRESSURE: 41697500 127.498 29.2237 557.11 212.187 -5.63631 112.456 601.785 -148.167 -97.2862 PRESSAVG: 41697500 24.1527 23.7634 14.0423 23.7634 -23.7428 -36.6137 14.0423 -36.6137 -17.9113 GPRESSAVG: 41697500 24.0992 22.9901 14.3806 24.9617 -23.7676 -35.1835 11.9561 -39.2032 -17.7034 TIMING: 41697500 CPU: 29165, 0.00966364/step Wall: 29165, 0.00966364/step, 22.2868 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41697500 1890.4910 10391.6274 6877.8944 96.1918 -81290.1090 572.6025 0.0000 0.0000 24250.3375 -37210.9643 308.1764 -61461.3018 -37033.4241 310.1957 -6.2775 8.1919 351212.7937 -5.8338 -5.7906 PRESSURE: 41698000 4.09826 141.273 -19.6717 141.273 -404.403 -186.379 -19.6717 -186.379 -951.256 GPRESSURE: 41698000 8.86503 195.128 -70.7854 76.8407 -524.807 -211.587 -24.6519 -248.857 -753.136 PRESSAVG: 41698000 -85.4214 -0.685796 -24.0205 -0.685796 57.9061 -64.4099 -24.0205 -64.4099 -10.5576 GPRESSAVG: 41698000 -87.4163 -0.959586 -24.3083 -1.42276 57.7512 -66.2711 -23.4397 -61.2213 -11.2455 TIMING: 41698000 CPU: 29169.9, 0.00968839/step Wall: 29169.9, 0.00968839/step, 22.3425 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41698000 1881.8864 10461.1252 6864.3463 88.2481 -81241.3894 405.6637 0.0000 0.0000 24310.5677 -37229.5520 308.9419 -61540.1197 -37058.1458 309.6675 -450.5201 -423.0258 351868.3956 -12.6910 -13.6368 PRESSURE: 41698500 62.4993 -100.236 -165.018 -100.236 -373.635 59.4124 -165.018 59.4124 85.268 GPRESSURE: 41698500 185.028 -53.9243 49.3429 -73.4071 -280.354 122.627 -215.687 16.4315 -119.922 PRESSAVG: 41698500 -19.1864 -36.3054 -16.0333 -36.3054 -3.30206 -38.3527 -16.0333 -38.3527 23.1466 GPRESSAVG: 41698500 -18.4394 -34.8762 -17.0068 -38.8292 -2.3541 -39.6423 -16.4758 -37.9991 21.6174 TIMING: 41698500 CPU: 29174.7, 0.00961236/step Wall: 29174.7, 0.00961236/step, 22.1658 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41698500 1893.8022 10490.1630 6880.6414 82.8233 -81151.2478 479.1931 0.0000 0.0000 24415.3855 -36909.2393 310.2739 -61324.6247 -36726.4388 310.2603 -75.2891 -71.7494 352300.4864 0.2194 0.2746 LDB: ============= START OF LOAD BALANCING ============== 29176.9 LDB: ============== END OF LOAD BALANCING =============== 29176.9 LDB: =============== DONE WITH MIGRATION ================ 29176.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29177.2 LDB: Largest compute 77 load 0.045498 is 13.9% of average load 0.328151 LDB: Average compute 0.012412 is 3.8% of average load 0.328151 LDB: TIME 29177.2 LOAD: AVG 0.328151 MAX 0.356112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29177.2 LOAD: AVG 0.328151 MAX 0.356112 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29177.2 LOAD: AVG 0.328151 MAX 0.347611 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29177.3 LDB: =============== DONE WITH MIGRATION ================ 29177.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41699000 -423.848 -239.337 -182.724 -239.337 -400.523 -79.6512 -182.724 -79.6512 -338.548 GPRESSURE: 41699000 -295.584 -102.953 54.2834 -160.01 -394.221 -132.678 -121.703 -113.511 -431.499 PRESSAVG: 41699000 -36.9355 -11.2729 -1.90299 -11.2729 -29.7551 -30.629 -1.90299 -30.629 -3.01985 GPRESSAVG: 41699000 -38.3868 -11.2518 -3.06955 -10.2891 -28.4144 -28.8849 -1.65297 -30.5084 -3.26793 TIMING: 41699000 CPU: 29179.5, 0.00960123/step Wall: 29179.5, 0.00960123/step, 22.1388 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41699000 1928.5156 10545.1774 6906.7428 82.1018 -81332.8002 577.4687 0.0000 0.0000 24293.4395 -36999.3543 308.7242 -61292.7939 -36824.6680 311.2729 -387.6398 -373.7680 350926.7048 -23.2368 -23.3564 PRESSURE: 41699500 -140.373 -95.7828 -275.474 -95.7828 122.621 57.3569 -275.474 57.3569 -503.841 GPRESSURE: 41699500 -164.751 -22.416 -324.865 -40.1896 125.69 62.037 -175.512 82.7401 -396.571 PRESSAVG: 41699500 -46.4087 -48.8876 13.3729 -48.8876 -12.1701 14.4389 13.3729 14.4389 2.2226 GPRESSAVG: 41699500 -46.5484 -48.9765 12.5014 -47.1351 -13.4228 14.6754 14.0182 14.7522 5.3418 TIMING: 41699500 CPU: 29184.3, 0.00960782/step Wall: 29184.3, 0.00960782/step, 22.1527 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41699500 1872.1743 10493.2299 6906.2046 96.5523 -81223.7585 382.4043 0.0000 0.0000 24634.7439 -36838.4493 313.0615 -61473.1932 -36663.2582 309.9442 -173.8643 -145.2110 349342.3981 -18.7854 -18.2098 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 -177.371 71.346 -401.544 71.346 -78.1933 -70.7165 -401.544 -70.7165 45.9021 GPRESSURE: 41700000 -196.839 -1.58121 -229.668 112.138 -56.3432 -152.066 -333.475 152.786 166.898 PRESSAVG: 41700000 -17.9049 -62.9425 19.2373 -62.9425 47.6109 -42.346 19.2373 -42.346 -10.2538 GPRESSAVG: 41700000 -18.2787 -65.0564 19.9436 -61.2788 48.689 -43.427 18.2701 -43.1115 -10.5472 TIMING: 41700000 CPU: 29189.1, 0.00968708/step Wall: 29189.1, 0.00968708/step, 22.3341 hours remaining, 3926.648438 MB of memory 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 1872.7279 10403.8259 6882.6526 93.9092 -81497.7238 670.1825 0.0000 0.0000 24408.3202 -37166.1055 310.1841 -61574.4257 -36989.2287 310.9463 -69.8873 -28.7614 349946.9144 6.4841 6.6211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41700000 LDB: ============= START OF LOAD BALANCING ============== 29192.3 LDB: ============== END OF LOAD BALANCING =============== 29192.3 LDB: =============== DONE WITH MIGRATION ================ 29192.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29192.7 LDB: Largest compute 2464 load 0.045326 is 13.7% of average load 0.330188 LDB: Average compute 0.012490 is 3.8% of average load 0.330188 LDB: TIME 29192.7 LOAD: AVG 0.330188 MAX 0.353925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29192.7 LOAD: AVG 0.330188 MAX 0.353925 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29192.7 LOAD: AVG 0.330188 MAX 0.349479 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29192.7 LDB: =============== DONE WITH MIGRATION ================ 29192.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41700500 38.3537 -344.339 224.327 -344.339 -422.903 73.9162 224.327 73.9162 -235.253 GPRESSURE: 41700500 147.029 -303.166 119.54 -337.501 -588.936 150.302 102.578 251.993 -111.677 PRESSAVG: 41700500 5.38831 -27.5426 -7.66374 -27.5426 -67.6776 -13.9807 -7.66374 -13.9807 8.05174 GPRESSAVG: 41700500 5.78129 -24.8676 -9.73789 -29.1598 -67.2418 -12.5586 -8.36906 -12.7201 6.2934 TIMING: 41700500 CPU: 29194, 0.0096747/step Wall: 29194, 0.0096747/step, 22.3042 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41700500 1924.3494 10355.2840 6886.1824 83.2696 -81233.0194 441.0577 0.0000 0.0000 24170.7190 -37372.1573 307.1646 -61542.8763 -37196.5345 309.7045 -206.6009 -184.5279 350815.1669 -18.0792 -18.3890 PRESSURE: 41701000 -57.5715 126.245 237.426 126.245 317.824 169.606 237.426 169.606 -103.052 GPRESSURE: 41701000 19.6005 134.431 156.138 85.5253 171.983 129.151 106.954 155.179 -15.0899 PRESSAVG: 41701000 -61.1292 -32.5784 -104.471 -32.5784 34.8549 3.08409 -104.471 3.08409 8.58333 GPRESSAVG: 41701000 -60.5561 -35.8644 -104.305 -33.0343 34.5413 0.792015 -103.401 0.974107 9.86307 TIMING: 41701000 CPU: 29198.8, 0.00959455/step Wall: 29198.8, 0.00959455/step, 22.1181 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41701000 1883.9966 10393.8614 6815.7262 87.2788 -81762.2466 938.6976 0.0000 0.0000 24559.2389 -37083.4471 312.1020 -61642.6860 -36905.6829 309.9552 52.4001 58.8314 351839.1105 -5.8970 -5.3839 PRESSURE: 41701500 -28.8015 318.875 -310.07 318.875 85.5941 -29.5745 -310.07 -29.5745 -44.3658 GPRESSURE: 41701500 -145.83 317.599 -321.261 418.704 195.925 -26.5648 -526.24 71.5855 7.04748 PRESSAVG: 41701500 -62.7217 -3.26242 -11.1648 -3.26242 33.2081 55.2643 -11.1648 55.2643 -3.23912 GPRESSAVG: 41701500 -62.5443 -2.30282 -11.2165 -2.90188 32.0851 56.1011 -11.7441 55.4278 -2.57561 TIMING: 41701500 CPU: 29203.6, 0.00960041/step Wall: 29203.6, 0.00960041/step, 22.1303 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41701500 1915.6965 10501.5943 6808.9299 82.0433 -81471.6931 608.9791 0.0000 0.0000 24420.7503 -37133.6997 310.3421 -61554.4500 -36961.7158 309.6294 4.1423 19.0476 349510.5754 -10.9176 -11.0116 LDB: ============= START OF LOAD BALANCING ============== 29207.7 LDB: ============== END OF LOAD BALANCING =============== 29207.7 LDB: =============== DONE WITH MIGRATION ================ 29207.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29208.1 LDB: Largest compute 78 load 0.048434 is 14.7% of average load 0.328973 LDB: Average compute 0.012479 is 3.8% of average load 0.328973 LDB: TIME 29208.1 LOAD: AVG 0.328973 MAX 0.353334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29208.1 LOAD: AVG 0.328973 MAX 0.353334 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29208.1 LOAD: AVG 0.328973 MAX 0.348122 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29208.1 LDB: =============== DONE WITH MIGRATION ================ 29208.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41702000 154.096 -308.59 45.5957 -308.59 29.5209 234.844 45.5957 234.844 519.018 GPRESSURE: 41702000 356.1 -133.011 160.734 -184.384 -74.2251 403.492 -43.4306 113.976 504.551 PRESSAVG: 41702000 -73.7234 11.9265 -39.5324 11.9265 41.9563 45.3316 -39.5324 45.3316 7.35115 GPRESSAVG: 41702000 -73.1453 13.5673 -40.8048 11.4386 42.5379 44.5311 -41.0511 46.4939 8.17441 TIMING: 41702000 CPU: 29208.4, 0.00959689/step Wall: 29208.4, 0.00959689/step, 22.1208 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41702000 1953.1845 10428.6541 6854.2823 81.2594 -81278.7152 546.7768 0.0000 0.0000 24530.0032 -36884.5549 311.7305 -61414.5581 -36714.4775 310.4070 234.2116 262.1417 350155.3409 -8.1386 -7.4777 PRESSURE: 41702500 84.9146 102.164 -184.099 102.164 455.443 -240.248 -184.099 -240.248 -18.6269 GPRESSURE: 41702500 -26.928 6.38203 -245.67 27.9111 560.974 -172.921 -170.963 -220.328 107.164 PRESSAVG: 41702500 -58.7079 -5.83198 -87.5119 -5.83198 88.1945 -60.5693 -87.5119 -60.5693 -5.1654 GPRESSAVG: 41702500 -59.0035 -6.45545 -86.2662 -6.93195 88.3222 -60.1884 -88.0012 -60.3317 -5.69609 TIMING: 41702500 CPU: 29213.2, 0.00962878/step Wall: 29213.2, 0.00962878/step, 22.193 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41702500 1888.6714 10469.1641 6831.6197 84.0624 -81132.8461 560.7418 0.0000 0.0000 24603.6529 -36694.9338 312.6664 -61298.5867 -36515.6707 311.8324 173.9102 213.7366 349152.4482 8.1070 7.8742 PRESSURE: 41703000 -126.296 203.593 -194.797 203.593 34.606 -14.4605 -194.797 -14.4605 -738.288 GPRESSURE: 41703000 -35.0318 117.833 -196.56 319.197 55.5013 -130.576 -194.233 -31.2526 -774.291 PRESSAVG: 41703000 79.8988 -6.64279 -4.52542 -6.64279 -45.4261 -47.1487 -4.52542 -47.1487 -20.4443 GPRESSAVG: 41703000 80.3266 -4.74233 -4.81189 -6.57314 -45.0273 -47.8937 -3.09112 -46.372 -21.7434 TIMING: 41703000 CPU: 29218, 0.00964486/step Wall: 29218, 0.00964486/step, 22.2287 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41703000 1918.1073 10505.8155 6858.7308 94.4498 -81199.9979 387.1150 0.0000 0.0000 24368.4779 -37067.3015 309.6778 -61435.7794 -36885.8605 310.9772 -276.6593 -251.2739 349313.3378 4.6761 4.5186 LDB: ============= START OF LOAD BALANCING ============== 29223.1 LDB: ============== END OF LOAD BALANCING =============== 29223.1 LDB: =============== DONE WITH MIGRATION ================ 29223.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29223.5 LDB: Largest compute 2466 load 0.045761 is 13.8% of average load 0.332030 LDB: Average compute 0.012480 is 3.8% of average load 0.332030 LDB: TIME 29223.5 LOAD: AVG 0.33203 MAX 0.360968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29223.5 LOAD: AVG 0.33203 MAX 0.360968 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29223.5 LOAD: AVG 0.33203 MAX 0.351535 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29223.5 LDB: =============== DONE WITH MIGRATION ================ 29223.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41703500 103.308 45.5699 84.6411 45.5699 -222.453 493.711 84.6411 493.711 310.892 GPRESSURE: 41703500 188.255 89.3791 107.125 -10.5291 -80.2058 418.764 200.595 299.897 163.066 PRESSAVG: 41703500 55.8049 13.7832 -24.0176 13.7832 -3.50666 20.4017 -24.0176 20.4017 -21.1663 GPRESSAVG: 41703500 56.2323 14.2502 -23.4252 12.4404 -3.13305 18.3455 -24.5051 18.1289 -20.22 TIMING: 41703500 CPU: 29222.9, 0.00972449/step Wall: 29222.9, 0.00972449/step, 22.4109 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41703500 1909.1950 10539.6743 6854.5836 92.5095 -81600.1432 736.6697 0.0000 0.0000 24384.5820 -37082.9292 309.8824 -61467.5112 -36912.4389 310.8856 63.9156 90.3718 349680.0983 10.3773 10.9597 PRESSURE: 41704000 675.95 -441.365 -112.937 -441.365 -185.54 121.647 -112.937 121.647 167.508 GPRESSURE: 41704000 587.928 -419.917 -113.196 -555.013 -43.7363 48.5104 49.1509 207.714 162.519 PRESSAVG: 41704000 16.2035 -16.4174 -6.04292 -16.4174 -56.8266 -19.1463 -6.04292 -19.1463 -9.03866 GPRESSAVG: 41704000 15.8333 -17.8202 -6.80183 -16.3398 -56.6421 -18.3246 -5.35713 -17.7878 -7.62937 TIMING: 41704000 CPU: 29227.7, 0.00961669/step Wall: 29227.7, 0.00961669/step, 22.1611 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41704000 1919.4000 10458.8723 6834.4595 83.9899 -81543.6225 683.6990 0.0000 0.0000 24274.0679 -37289.1340 308.4780 -61563.2018 -37122.7532 310.2450 219.3058 235.5701 349466.0530 -16.5539 -16.1461 PRESSURE: 41704500 -393.048 -223.451 98.8775 -223.451 -194.524 73.5369 98.8775 73.5369 39.7997 GPRESSURE: 41704500 -273.578 -230.459 51.4576 -334.958 -160.997 160.911 128.978 135.189 -77.2017 PRESSAVG: 41704500 -3.25719 -43.6883 -52.8375 -43.6883 -45.3855 -40.2082 -52.8375 -40.2082 -11.8859 GPRESSAVG: 41704500 -4.20292 -44.0443 -55.833 -43.5506 -45.2993 -40.7483 -52.379 -41.0582 -12.5701 TIMING: 41704500 CPU: 29232.5, 0.00962953/step Wall: 29232.5, 0.00962953/step, 22.1894 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41704500 1944.5840 10381.0732 6854.3254 82.7365 -81552.0689 609.9968 0.0000 0.0000 24348.4240 -37330.9289 309.4229 -61679.3530 -37150.7296 309.0657 -182.5907 -170.5923 350764.6702 -20.1762 -20.6908 LDB: ============= START OF LOAD BALANCING ============== 29238.5 LDB: ============== END OF LOAD BALANCING =============== 29238.5 LDB: =============== DONE WITH MIGRATION ================ 29238.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29238.9 LDB: Largest compute 78 load 0.044244 is 13.4% of average load 0.329376 LDB: Average compute 0.012442 is 3.8% of average load 0.329376 LDB: TIME 29238.9 LOAD: AVG 0.329376 MAX 0.351864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29238.9 LOAD: AVG 0.329376 MAX 0.351864 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29238.9 LOAD: AVG 0.329376 MAX 0.348945 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29238.9 LDB: =============== DONE WITH MIGRATION ================ 29238.9 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 313.715 -140.361 -376.664 -140.361 -232.39 -115.627 -376.664 -115.627 559.649 GPRESSURE: 41705000 291.303 8.25993 -189.517 100.779 -222.978 -44.4743 -230.583 -157.81 535.886 PRESSAVG: 41705000 52.0224 1.01115 -22.3369 1.01115 -55.0116 -7.38613 -22.3369 -7.38613 5.66424 GPRESSAVG: 41705000 51.3593 0.799476 -20.4516 3.38037 -55.4642 -7.49961 -23.5752 -7.5926 5.88505 TIMING: 41705000 CPU: 29237.3, 0.00971759/step Wall: 29237.3, 0.00971759/step, 22.391 hours remaining, 3926.648438 MB of memory 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 1896.4943 10432.2493 6811.5255 112.6018 -81611.1293 735.1892 0.0000 0.0000 24475.7399 -37147.3294 311.0409 -61623.0693 -36965.6251 309.6096 213.6582 201.4038 350489.1212 0.8917 0.5934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41705000 PRESSURE: 41705500 -325.859 -339.77 183.717 -339.77 -462.607 185.9 183.717 185.9 -468.586 GPRESSURE: 41705500 -346.986 -72.1835 147.117 -387.083 -572.42 184.159 55.05 147.411 -341.734 PRESSAVG: 41705500 25.6113 -35.0135 -37.916 -35.0135 -19.7478 19.9111 -37.916 19.9111 18.0945 GPRESSAVG: 41705500 26.5455 -34.3078 -40.0463 -35.883 -19.1292 18.6243 -36.275 21.7532 18.6493 TIMING: 41705500 CPU: 29242.1, 0.00962568/step Wall: 29242.1, 0.00962568/step, 22.1778 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41705500 1918.0206 10460.3848 6852.2986 100.2847 -81359.3037 497.1661 0.0000 0.0000 24503.2471 -37027.9016 311.3905 -61531.1488 -36852.5605 309.7635 -419.0174 -420.3798 350935.8416 7.9860 8.6885 PRESSURE: 41706000 388.642 248.393 -307.804 248.393 -220.706 -94.0137 -307.804 -94.0137 387.972 GPRESSURE: 41706000 305.188 230.848 -252.265 359.038 -52.305 5.43795 -315.771 99.0439 452.1 PRESSAVG: 41706000 -27.4797 -6.95955 -27.7292 -6.95955 -27.4939 22.3691 -27.7292 22.3691 2.16214 GPRESSAVG: 41706000 -27.6193 -6.1487 -26.0091 -9.18299 -28.8087 20.7355 -27.6395 20.6335 2.27372 TIMING: 41706000 CPU: 29246.9, 0.00956829/step Wall: 29246.9, 0.00956829/step, 22.0443 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41706000 1913.8705 10358.9106 6874.9772 82.8029 -81589.0589 822.9773 0.0000 0.0000 24440.8968 -37094.6236 310.5981 -61535.5204 -36914.0683 311.1335 185.3026 234.9943 348974.3855 -17.6038 -18.0514 PRESSURE: 41706500 133.482 -142.555 92.301 -142.555 -5.97077 210.082 92.301 210.082 167.984 GPRESSURE: 41706500 54.8017 -17.0862 125.749 -57.7938 108.081 167.521 38.4832 342.993 171.637 PRESSAVG: 41706500 -8.42891 -45.8209 21.4893 -45.8209 78.3527 55.5131 21.4893 55.5131 -22.4399 GPRESSAVG: 41706500 -8.35639 -47.8116 22.532 -47.3561 77.731 54.9619 22.8902 54.8917 -23.5834 TIMING: 41706500 CPU: 29251.8, 0.00964275/step Wall: 29251.8, 0.00964275/step, 22.2145 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41706500 1915.5136 10354.8454 6858.7782 87.0402 -81384.6286 438.9658 0.0000 0.0000 24536.2799 -37193.2054 311.8102 -61729.4854 -37026.7259 310.5699 98.4985 111.5066 348686.3868 15.8280 15.2638 LDB: ============= START OF LOAD BALANCING ============== 29253.9 LDB: ============== END OF LOAD BALANCING =============== 29253.9 LDB: =============== DONE WITH MIGRATION ================ 29253.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29254.3 LDB: Largest compute 2466 load 0.043466 is 13.1% of average load 0.330617 LDB: Average compute 0.012470 is 3.8% of average load 0.330617 LDB: TIME 29254.3 LOAD: AVG 0.330617 MAX 0.368071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29254.3 LOAD: AVG 0.330617 MAX 0.368071 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29254.3 LOAD: AVG 0.330617 MAX 0.34971 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29254.3 LDB: =============== DONE WITH MIGRATION ================ 29254.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41707000 -41.3224 -63.0681 200.516 -63.0681 150.348 42.1441 200.516 42.1441 -418.506 GPRESSURE: 41707000 -0.582459 -71.6347 322.72 -17.0236 92.4862 47.4624 191.852 98.6159 -353.641 PRESSAVG: 41707000 33.886 -40.7047 35.1978 -40.7047 -48.4952 -36.5047 35.1978 -36.5047 33.8899 GPRESSAVG: 41707000 34.9949 -39.6935 35.5265 -37.0237 -48.0862 -39.0279 34.2346 -36.149 33.1475 TIMING: 41707000 CPU: 29256.6, 0.00968781/step Wall: 29256.6, 0.00968781/step, 22.3169 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41707000 1886.9999 10275.2573 6873.9961 85.2843 -81810.4226 676.7616 0.0000 0.0000 24360.9565 -37651.1668 309.5822 -62012.1233 -37479.1682 309.1279 -103.1603 -87.2458 347512.9640 6.4269 6.6854 PRESSURE: 41707500 -116.737 -115.498 65.8574 -115.498 -104.803 125.43 65.8574 125.43 -190.734 GPRESSURE: 41707500 -17.2103 -60.0344 101.479 -37.5374 -268.268 160.23 236.096 238.37 -83.9338 PRESSAVG: 41707500 46.0314 36.2728 -29.3457 36.2728 -66.3975 -19.5071 -29.3457 -19.5071 -12.5752 GPRESSAVG: 41707500 46.9467 36.0961 -28.7851 34.2794 -65.6838 -19.0978 -28.3728 -19.3141 -13.0621 TIMING: 41707500 CPU: 29261.4, 0.00961448/step Wall: 29261.4, 0.00961448/step, 22.1467 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41707500 1875.0218 10450.4624 6898.4786 97.7882 -81513.2070 432.0574 0.0000 0.0000 24476.8508 -37282.5478 311.0550 -61759.3986 -37108.8217 308.2647 -137.4249 -123.1374 349307.3565 -10.9804 -10.5997 PRESSURE: 41708000 -317.543 155.517 100.365 155.517 -157.937 -54.2235 100.365 -54.2235 -537.329 GPRESSURE: 41708000 -433.108 179.281 183.986 244.297 37.665 -192.027 -23.1786 -42.737 -583.684 PRESSAVG: 41708000 63.1881 19.0663 43.7194 19.0663 -57.4033 -12.6867 43.7194 -12.6867 1.74672 GPRESSAVG: 41708000 61.1693 21.1422 43.6499 19.4871 -56.0448 -14.987 42.6958 -14.316 1.9492 TIMING: 41708000 CPU: 29266.2, 0.00963933/step Wall: 29266.2, 0.00963933/step, 22.2026 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41708000 1915.3391 10490.8725 6877.0098 89.0590 -81389.4841 521.7939 0.0000 0.0000 24359.4698 -37135.9400 309.5633 -61495.4098 -36954.8338 310.4455 -337.6031 -326.3756 349164.6842 2.5105 2.3579 LDB: ============= START OF LOAD BALANCING ============== 29269.4 LDB: ============== END OF LOAD BALANCING =============== 29269.4 LDB: =============== DONE WITH MIGRATION ================ 29269.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29269.8 LDB: Largest compute 78 load 0.043340 is 13.1% of average load 0.330623 LDB: Average compute 0.012462 is 3.8% of average load 0.330623 LDB: TIME 29269.8 LOAD: AVG 0.330623 MAX 0.352122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29269.8 LOAD: AVG 0.330623 MAX 0.352122 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29269.8 LOAD: AVG 0.330623 MAX 0.349088 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29269.8 LDB: =============== DONE WITH MIGRATION ================ 29269.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41708500 74.2435 232.215 -0.379953 232.215 -95.2654 143.931 -0.379953 143.931 -92.4645 GPRESSURE: 41708500 73.3364 239.621 96.292 303.524 -99.2687 95.6303 11.4718 203.305 -16.9033 PRESSAVG: 41708500 -46.4741 9.80355 -16.8276 9.80355 9.70516 27.2468 -16.8276 27.2468 -25.5568 GPRESSAVG: 41708500 -46.1413 10.0883 -16.1955 10.8935 8.58288 27.3357 -12.6784 29.989 -26.6751 TIMING: 41708500 CPU: 29271.1, 0.00972174/step Wall: 29271.1, 0.00972174/step, 22.3911 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41708500 1931.5857 10496.2062 6890.8090 82.5389 -81293.8967 606.5619 0.0000 0.0000 24678.2693 -36607.9257 313.6147 -61286.1950 -36426.5682 311.5975 -37.8288 -14.2785 349952.2463 -20.7752 -21.4112 PRESSURE: 41709000 -101.74 -222.798 71.8823 -222.798 70.8537 -119.398 71.8823 -119.398 -443.624 GPRESSURE: 41709000 -41.8545 -220.574 82.9566 -86.8694 80.9685 -156.661 -89.6822 -63.6729 -376.476 PRESSAVG: 41709000 -5.27738 -55.1452 -23.8861 -55.1452 -21.5891 -35.9072 -23.8861 -35.9072 14.419 GPRESSAVG: 41709000 -5.38707 -57.3361 -22.2898 -53.696 -20.792 -34.8089 -24.5964 -35.0048 13.2469 TIMING: 41709000 CPU: 29275.9, 0.00966247/step Wall: 29275.9, 0.00966247/step, 22.2532 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41709000 1866.8409 10404.5854 6826.8587 84.3567 -81411.7229 695.3344 0.0000 0.0000 24295.2901 -37238.4568 308.7477 -61533.7469 -37051.3889 310.9004 -158.1701 -112.4540 350158.9644 -4.1492 -4.3107 PRESSURE: 41709500 -207.19 3.89979 -231.044 3.89979 -94.2881 103.221 -231.044 103.221 -375.865 GPRESSURE: 41709500 -85.3307 -129.889 39.731 124.19 -267.767 191.113 -75.4466 -30.3623 -287.296 PRESSAVG: 41709500 -48.5431 -14.5774 -33.3177 -14.5774 2.42861 -33.6513 -33.3177 -33.6513 9.42135 GPRESSAVG: 41709500 -48.8907 -13.8047 -34.7162 -16.5434 2.27543 -31.7119 -32.2369 -34.9852 9.80103 TIMING: 41709500 CPU: 29280.8, 0.00982151/step Wall: 29280.8, 0.00982151/step, 22.6181 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41709500 1893.6590 10325.6248 6873.5592 82.2127 -81341.4419 666.3539 0.0000 0.0000 24333.0228 -37167.0095 309.2272 -61500.0323 -36981.8094 309.9355 -225.7809 -213.4643 351298.9321 -12.2310 -12.2714 LDB: ============= START OF LOAD BALANCING ============== 29285 LDB: ============== END OF LOAD BALANCING =============== 29285 LDB: =============== DONE WITH MIGRATION ================ 29285 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29285.4 LDB: Largest compute 78 load 0.044035 is 13.3% of average load 0.329983 LDB: Average compute 0.012454 is 3.8% of average load 0.329983 LDB: TIME 29285.4 LOAD: AVG 0.329983 MAX 0.355989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29285.4 LOAD: AVG 0.329983 MAX 0.355989 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29285.4 LOAD: AVG 0.329983 MAX 0.349477 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29285.4 LDB: =============== DONE WITH MIGRATION ================ 29285.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41710000 -498.913 165.469 -62.4398 165.469 -391.408 -23.5356 -62.4398 -23.5356 -147.14 GPRESSURE: 41710000 -352.078 108.345 50.6873 -5.37809 -450.087 -136.738 -87.0116 68.956 -177.726 PRESSAVG: 41710000 52.9061 -59.6611 12.1565 -59.6611 -19.9494 -12.9235 12.1565 -12.9235 15.6508 GPRESSAVG: 41710000 51.4012 -59.5746 13.9305 -58.0591 -19.9815 -13.4084 8.34612 -10.9248 16.125 TIMING: 41710000 CPU: 29285.7, 0.00973997/step Wall: 29285.7, 0.00973997/step, 22.429 hours remaining, 3926.648438 MB of memory 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 1899.2230 10261.9798 6862.5703 90.9632 -81470.9603 426.9778 0.0000 0.0000 24483.8310 -37445.4153 311.1437 -61929.2463 -37258.5814 309.6971 -345.8206 -326.6304 349921.8912 16.2025 15.8482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41710000 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: 41710500 86.3923 -154.781 37.3102 -154.781 -44.9343 -112.089 37.3102 -112.089 -293.271 GPRESSURE: 41710500 84.1666 -219.091 -39.5137 -60.598 57.5362 42.4982 -68.1431 79.175 -278.574 PRESSAVG: 41710500 1.03894 -46.1217 28.0115 -46.1217 -18.8024 -26.8423 28.0115 -26.8423 -24.2116 GPRESSAVG: 41710500 0.0977732 -48.9258 25.74 -45.748 -17.3784 -25.2463 31.6381 -30.7015 -24.0109 TIMING: 41710500 CPU: 29290.5, 0.00961416/step Wall: 29290.5, 0.00961416/step, 22.1379 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41710500 1939.6360 10385.3617 6844.5053 96.0991 -81398.9653 582.1359 0.0000 0.0000 24328.6278 -37222.5996 309.1714 -61551.2274 -37051.3322 309.7552 -83.9378 -45.6238 349458.1222 -13.9917 -13.7638 PRESSURE: 41711000 -36.5041 -91.5103 -127.998 -91.5103 140.016 47.3045 -127.998 47.3045 44.8666 GPRESSURE: 41711000 -31.9305 -106.402 -199.509 -56.459 130.895 -38.4045 -13.9882 223.389 52.8639 PRESSAVG: 41711000 -18.0038 0.311545 3.14845 0.311545 57.3945 -37.8454 3.14845 -37.8454 5.45439 GPRESSAVG: 41711000 -19.3363 -0.990037 2.52326 -2.05949 58.5155 -39.4647 3.74157 -36.0601 4.4686 TIMING: 41711000 CPU: 29295.3, 0.00961937/step Wall: 29295.3, 0.00961937/step, 22.1486 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41711000 1951.1150 10536.1721 6858.8780 85.9467 -81553.3864 648.1869 0.0000 0.0000 24421.3914 -37051.6964 310.3502 -61473.0878 -36885.7627 310.2327 49.4594 50.6096 349617.2236 14.9483 14.5493 LDB: ============= START OF LOAD BALANCING ============== 29300.4 LDB: ============== END OF LOAD BALANCING =============== 29300.4 LDB: =============== DONE WITH MIGRATION ================ 29300.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29300.8 LDB: Largest compute 78 load 0.048298 is 14.6% of average load 0.330727 LDB: Average compute 0.012496 is 3.8% of average load 0.330727 LDB: TIME 29300.8 LOAD: AVG 0.330727 MAX 0.356749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29300.8 LOAD: AVG 0.330727 MAX 0.356749 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29300.8 LOAD: AVG 0.330727 MAX 0.350361 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29300.8 LDB: =============== DONE WITH MIGRATION ================ 29300.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41711500 -679.327 399.368 -44.796 399.368 -650.014 22.9306 -44.796 22.9306 -569.108 GPRESSURE: 41711500 -763.862 353.166 -108.179 616.817 -482.796 -44.8198 -57.3915 -79.136 -588.426 PRESSAVG: 41711500 0.217656 -28.9655 -35.3684 -28.9655 -4.58769 44.2344 -35.3684 44.2344 5.61155 GPRESSAVG: 41711500 1.52131 -30.2913 -36.4515 -29.821 -3.17531 44.2743 -37.7483 45.1002 6.44156 TIMING: 41711500 CPU: 29300.1, 0.00966977/step Wall: 29300.1, 0.00966977/step, 22.2633 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41711500 2000.1580 10420.7373 6855.2075 91.8691 -81337.9342 361.2801 0.0000 0.0000 24262.7833 -37345.8990 308.3346 -61608.6822 -37164.1966 310.1030 -632.8164 -611.6944 349059.9889 0.4138 1.5959 PRESSURE: 41712000 -220.759 85.7449 -77.5496 85.7449 -244.28 -61.8348 -77.5496 -61.8348 -540.829 GPRESSURE: 41712000 -408.41 -18.0124 53.2145 166.949 -160.728 -126.367 -43.6805 -183.999 -394.414 PRESSAVG: 41712000 -53.4342 -30.7631 14.9793 -30.7631 26.2536 9.16484 14.9793 9.16484 1.25106 GPRESSAVG: 41712000 -53.8764 -30.2082 15.5978 -31.0814 23.0629 7.84748 15.3911 7.79612 0.917017 TIMING: 41712000 CPU: 29304.9, 0.00959764/step Wall: 29304.9, 0.00959764/step, 22.0959 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41712000 1905.3710 10459.1910 6849.4309 93.8309 -81643.8362 678.6278 0.0000 0.0000 24562.4670 -37094.9176 312.1430 -61657.3846 -36917.6665 310.2341 -335.2896 -321.1838 349894.9176 -8.6432 -9.9655 PRESSURE: 41712500 -171.778 207.174 -73.2052 207.174 412.223 108.086 -73.2052 108.086 -315.26 GPRESSURE: 41712500 -232.774 159.855 -87.682 159.972 476.203 -30.3375 -250.623 -0.905706 -255.813 PRESSAVG: 41712500 -6.00977 44.4631 6.93223 44.4631 -23.894 38.9168 6.93223 38.9168 -20.5067 GPRESSAVG: 41712500 -3.20944 42.8665 5.09602 41.9479 -25.7466 37.5899 8.79589 40.3102 -19.5453 TIMING: 41712500 CPU: 29309.7, 0.00958491/step Wall: 29309.7, 0.00958491/step, 22.0653 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41712500 1924.7412 10321.3166 6830.4858 91.9719 -81363.9278 521.8022 0.0000 0.0000 24550.2187 -37123.3914 311.9874 -61673.6102 -36928.1789 309.7298 -24.9381 -4.1280 349704.4293 -16.8035 -16.1671 LDB: ============= START OF LOAD BALANCING ============== 29315.8 LDB: ============== END OF LOAD BALANCING =============== 29315.8 LDB: =============== DONE WITH MIGRATION ================ 29315.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29316.2 LDB: Largest compute 2466 load 0.043871 is 13.2% of average load 0.331410 LDB: Average compute 0.012480 is 3.8% of average load 0.331410 LDB: TIME 29316.2 LOAD: AVG 0.33141 MAX 0.364044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29316.2 LOAD: AVG 0.33141 MAX 0.364044 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29316.2 LOAD: AVG 0.33141 MAX 0.350512 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29316.2 LDB: =============== DONE WITH MIGRATION ================ 29316.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41713000 498.667 -5.53225 -264.449 -5.53225 -21.0113 -62.6795 -264.449 -62.6795 382.428 GPRESSURE: 41713000 413.126 26.7073 -151.076 -46.8208 140.111 -270.442 -279.52 -149.817 394.954 PRESSAVG: 41713000 34.9233 90.4376 36.6002 90.4376 43.55 18.01 36.6002 18.01 -30.9172 GPRESSAVG: 41713000 35.0328 88.9126 36.3947 91.4036 44.0395 21.3631 36.9556 18.6696 -31.8479 TIMING: 41713000 CPU: 29314.6, 0.00974015/step Wall: 29314.6, 0.00974015/step, 22.4213 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41713000 1876.9827 10488.9361 6835.0415 96.4292 -81369.8794 673.4105 0.0000 0.0000 24270.8440 -37128.2354 308.4370 -61399.0794 -36957.7496 310.2615 286.6946 316.0636 349711.0456 15.8520 15.7415 PRESSURE: 41713500 -200.953 45.1075 -196.555 45.1075 -545.184 285.368 -196.555 285.368 -799.426 GPRESSURE: 41713500 -235.027 22.9083 -161.52 -61.1252 -607.567 238.313 -201.287 -2.76621 -630.155 PRESSAVG: 41713500 -14.4575 -9.09049 -24.8536 -9.09049 33.9862 28.491 -24.8536 28.491 23.3323 GPRESSAVG: 41713500 -12.9069 -6.19326 -24.5737 -10.5085 35.5608 27.3006 -25.6054 28.1714 24.5334 TIMING: 41713500 CPU: 29319.4, 0.00964398/step Wall: 29319.4, 0.00964398/step, 22.1986 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41713500 1876.9067 10342.9804 6860.2330 81.3691 -81004.4031 142.9837 0.0000 0.0000 24403.6915 -37296.2388 310.1253 -61699.9303 -37118.6671 309.6275 -515.1877 -490.9163 349598.9195 14.2870 15.7291 PRESSURE: 41714000 331.876 -86.325 -145.629 -86.325 -63.0464 -153.491 -145.629 -153.491 -783.461 GPRESSURE: 41714000 300.946 9.83517 -52.9224 35.9955 11.3817 -63.2604 -167.946 -151.084 -727.444 PRESSAVG: 41714000 -20.7964 -1.11929 7.62763 -1.11929 -0.498362 0.451688 7.62763 0.451688 -22.4164 GPRESSAVG: 41714000 -22.221 -2.33692 7.34592 -0.495213 0.686235 0.841382 6.59816 2.79842 -22.5868 TIMING: 41714000 CPU: 29324.3, 0.00967428/step Wall: 29324.3, 0.00967428/step, 22.267 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41714000 1918.6345 10406.6897 6887.5638 98.0177 -81710.6552 838.1930 0.0000 0.0000 24517.4162 -37044.1403 311.5705 -61561.5565 -36863.0691 309.7969 -171.5438 -138.3720 350167.1735 -14.5704 -14.7072 PRESSURE: 41714500 -335.419 105.316 74.4603 105.316 327.284 -3.45732 74.4603 -3.45732 -423.694 GPRESSURE: 41714500 -244.306 147.921 6.58562 116.29 141.547 122.165 114.61 -65.5606 -346.41 PRESSAVG: 41714500 19.2269 -0.163316 76.2992 -0.163316 -0.583846 -0.672317 76.2992 -0.672317 -23.7813 GPRESSAVG: 41714500 19.9384 -0.149955 74.5369 -0.9596 -1.84492 -0.223922 76.7595 -2.57626 -21.9091 TIMING: 41714500 CPU: 29329.1, 0.00966608/step Wall: 29329.1, 0.00966608/step, 22.2467 hours remaining, 3926.648438 MB of memory in use. ENERGY: 41714500 1916.9655 10460.3602 6886.5358 95.2741 -81291.5090 638.9004 0.0000 0.0000 24319.6531 -36973.8200 309.0573 -61293.4731 -36794.5396 310.5420 -143.9429 -149.7229 350984.9584 -1.7128 -1.2719 LDB: ============= START OF LOAD BALANCING ============== 29331.3 LDB: ============== END OF LOAD BALANCING =============== 29331.3 LDB: =============== DONE WITH MIGRATION ================ 29331.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29331.7 LDB: Largest compute 2464 load 0.043868 is 13.3% of average load 0.330132 LDB: Average compute 0.012430 is 3.8% of average load 0.330132 LDB: TIME 29331.7 LOAD: AVG 0.330132 MAX 0.356102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3926.65 MB LDB: TIME 29331.7 LOAD: AVG 0.330132 MAX 0.356102 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: TIME 29331.7 LOAD: AVG 0.330132 MAX 0.348974 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3926.65 MB LDB: ============== END OF LOAD BALANCING =============== 29331.7 LDB: =============== DONE WITH MIGRATION ================ 29331.7 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 148.651 -188.039 -5.2435 -188.039 91.5011 -31.3699 -5.2435 -31.3699 73.9144 GPRESSURE: 41715000 108.522 -183.82 -188.877 -200.4 182.272 -91.787 88.1897 -6.03027 24.6297 PRESSAVG: 41715000 -74.8383 -14.2984 11.3773 -14.2984 7.06632 -12.6428 11.3773 -12.6428 8.04346 GPRESSAVG: 41715000 -76.0653 -12.4433 11.8033 -10.7056 7.63118 -12.6576 10.5103 -11.9052 7.06172 TIMING: 41715000 CPU: 29334, 0.00970749/step Wall: 29334, 0.00970749/step, 22.3407 hours remaining, 3932.648438 MB of memory 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 1913.0688 10544.9805 6890.7411 92.9479 -80922.0913 362.8977 0.0000 0.0000 24328.3201 -36789.1352 309.1675 -61117.4553 -36613.7638 311.4087 104.6887 105.1413 350031.1854 -19.9095 -20.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41715000 PRESSURE: 41715500 251.036 121.671 -136.186 121.671 -87.8698 100.248 -136.186 100.248 109.506 GPRESSURE: 41715500 199.312 311.971 64.2917 235.345 -48.7619 124.596 -194.19 15.1276 142.767 PRESSAVG: 41715500 -17.0607 -28.6243 23.511 -28.6243 6.60748 -7.4323 23.511 -7.4323 7.67186 GPRESSAVG: 41715500 -18.7046 -29.1728 24.8057 -27.8019 5.45667 -7.54516 24.9563 -6.81112 8.01886 TIMING: 41715500 CPU: 29338.8, 0.00963371/step Wall: 29338.8, 0.00963371/step, 22.1696 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41715500 1939.9067 10459.7393 6863.3353 86.8826 -81181.9381 445.7672 0.0000 0.0000 24475.6018 -36910.7052 311.0391 -61386.3069 -36732.2224 311.4370 90.8907 97.7723 350225.8327 -0.9271 -1.7430 PRESSURE: 41716000 340.384 -23.2997 -487.27 -23.2997 -251.094 241.997 -487.27 241.997 -23.9441 GPRESSURE: 41716000 241.365 -107.326 -529.262 132.432 -97.6802 338.435 -283.944 28.7139 37.2589 PRESSAVG: 41716000 -15.0664 24.1246 13.9799 24.1246 17.6055 32.5846 13.9799 32.5846 7.40321 GPRESSAVG: 41716000 -15.0848 22.5846 12.2282 26.8794 17.8002 32.1288 15.3305 32.6655 6.04579 TIMING: 41716000 CPU: 29343.6, 0.00966958/step Wall: 29343.6, 0.00966958/step, 22.2508 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41716000 1866.9423 10481.0769 6854.8621 87.7895 -81567.4036 804.0209 0.0000 0.0000 24544.5486 -36928.1634 311.9153 -61472.7120 -36752.4802 311.1586 21.7821 60.3146 350199.9923 3.3141 2.9204 LDB: ============= START OF LOAD BALANCING ============== 29346.8 LDB: ============== END OF LOAD BALANCING =============== 29346.8 LDB: =============== DONE WITH MIGRATION ================ 29346.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29347.2 LDB: Largest compute 2464 load 0.044770 is 13.5% of average load 0.330795 LDB: Average compute 0.012458 is 3.8% of average load 0.330795 LDB: TIME 29347.2 LOAD: AVG 0.330795 MAX 0.351511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29347.2 LOAD: AVG 0.330795 MAX 0.351511 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29347.2 LOAD: AVG 0.330795 MAX 0.349972 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29347.2 LDB: =============== DONE WITH MIGRATION ================ 29347.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41716500 -291.908 229.729 -11.4323 229.729 149.83 50.6439 -11.4323 50.6439 -314.372 GPRESSURE: 41716500 -275.106 190.582 150.184 190.351 17.466 10.0101 -111.537 -8.7248 -146.417 PRESSAVG: 41716500 -43.9462 -7.79372 42.0302 -7.79372 73.6267 0.363845 42.0302 0.363845 9.61515 GPRESSAVG: 41716500 -45.3288 -5.09774 43.1835 -6.92874 72.9141 1.47302 41.2513 1.02635 9.7887 TIMING: 41716500 CPU: 29348.4, 0.00967454/step Wall: 29348.4, 0.00967454/step, 22.2608 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41716500 1982.5185 10420.6578 6833.6700 89.1560 -81260.6906 631.0462 0.0000 0.0000 24416.9334 -36886.7087 310.2936 -61303.6421 -36710.5842 311.1850 -152.1500 -134.6854 350051.6808 13.0985 12.4580 PRESSURE: 41717000 87.4182 89.4495 -51.4928 89.4495 51.8548 -12.5785 -51.4928 -12.5785 32.0765 GPRESSURE: 41717000 14.7225 99.3168 -130.547 18.8178 254.312 37.8372 44.1006 89.1103 -62.3857 PRESSAVG: 41717000 -51.2297 -18.6973 7.66119 -18.6973 101.64 7.23398 7.66119 7.23398 -14.4263 GPRESSAVG: 41717000 -50.1798 -18.9431 6.92427 -19.1551 99.9934 7.3333 9.23332 9.64826 -13.3476 TIMING: 41717000 CPU: 29353.3, 0.00968311/step Wall: 29353.3, 0.00968311/step, 22.2792 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41717000 1841.7884 10496.1346 6882.9969 97.2038 -81457.4343 746.5112 0.0000 0.0000 24450.3950 -36942.4044 310.7188 -61392.7994 -36766.2473 310.3844 57.1165 68.8830 351076.9243 11.9945 12.1553 PRESSURE: 41717500 -566.772 278.9 348.592 278.9 -105.43 222.38 348.592 222.38 -988.588 GPRESSURE: 41717500 -616.883 278.964 410.849 248.881 130.026 223.3 282.245 176.868 -1183.68 PRESSAVG: 41717500 9.70575 -43.3356 10.652 -43.3356 25.7497 -0.8249 10.652 -0.8249 11.6779 GPRESSAVG: 41717500 7.42317 -42.9766 12.1349 -42.648 27.7079 -1.81958 6.46431 -2.32914 12.3393 TIMING: 41717500 CPU: 29358.1, 0.00967555/step Wall: 29358.1, 0.00967555/step, 22.2605 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41717500 1929.6286 10390.6414 6877.5981 94.2453 -81022.6939 328.4485 0.0000 0.0000 24393.8909 -37008.2412 310.0007 -61402.1320 -36828.6566 310.4860 -553.5964 -556.8451 350588.8483 15.7111 15.8235 LDB: ============= START OF LOAD BALANCING ============== 29362.3 LDB: ============== END OF LOAD BALANCING =============== 29362.3 LDB: =============== DONE WITH MIGRATION ================ 29362.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29362.6 LDB: Largest compute 2466 load 0.045480 is 13.8% of average load 0.330466 LDB: Average compute 0.012476 is 3.8% of average load 0.330466 LDB: TIME 29362.7 LOAD: AVG 0.330466 MAX 0.361936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29362.7 LOAD: AVG 0.330466 MAX 0.361936 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29362.7 LOAD: AVG 0.330466 MAX 0.349576 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29362.7 LDB: =============== DONE WITH MIGRATION ================ 29362.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41718000 196.677 -311.489 7.94876 -311.489 -529.411 240.202 7.94876 240.202 491.898 GPRESSURE: 41718000 165.858 -220.682 -112.907 -78.3371 -382.717 156.58 -72.2718 223.378 419.58 PRESSAVG: 41718000 50.6536 -19.122 -39.623 -19.122 -45.9838 -19.6894 -39.623 -19.6894 21.1619 GPRESSAVG: 41718000 49.4798 -19.4529 -39.2003 -18.598 -45.8352 -20.7941 -38.0173 -20.1346 21.0207 TIMING: 41718000 CPU: 29363, 0.00970102/step Wall: 29363, 0.00970103/step, 22.3177 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41718000 1847.3154 10314.6571 6883.7337 85.3565 -81252.1881 658.6461 0.0000 0.0000 24406.6033 -37055.8760 310.1623 -61462.4793 -36874.5847 310.6044 53.0546 67.5736 349391.0425 8.6106 8.2217 PRESSURE: 41718500 -111.56 157.375 75.8313 157.375 -101.346 -301.833 75.8313 -301.833 -249.519 GPRESSURE: 41718500 -50.9063 417.268 287.746 116.672 -120.659 -203.488 16.8558 -339.96 -230.746 PRESSAVG: 41718500 -16.6876 40.5418 -3.34554 40.5418 9.62228 -15.3218 -3.34554 -15.3218 -18.5766 GPRESSAVG: 41718500 -17.3663 41.594 -3.10349 40.5537 10.2667 -16.1737 -4.26759 -15.3843 -17.5095 TIMING: 41718500 CPU: 29367.8, 0.00961327/step Wall: 29367.8, 0.00961327/step, 22.1145 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41718500 1900.1708 10358.6094 6876.5110 105.6937 -81265.2543 509.7451 0.0000 0.0000 24301.3008 -37213.2234 308.8241 -61514.5243 -37038.2303 309.2976 -154.1421 -134.1038 350398.1500 -8.5473 -8.2030 PRESSURE: 41719000 597.635 -329.907 95.4723 -329.907 471.936 -89.8893 95.4723 -89.8893 -265.607 GPRESSURE: 41719000 661.314 -397.578 132.787 -101.173 375.957 -104.656 70.6139 -179.416 -206.438 PRESSAVG: 41719000 30.1951 35.5101 0.208895 35.5101 13.3884 -12.9259 0.208895 -12.9259 -22.7783 GPRESSAVG: 41719000 30.6884 36.2474 0.133092 35.1318 11.647 -13.2633 1.1162 -14.8691 -21.8676 TIMING: 41719000 CPU: 29372.6, 0.00955372/step Wall: 29372.6, 0.00955372/step, 21.9762 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41719000 1850.4056 10328.2916 6842.4249 94.0391 -81408.4363 627.4210 0.0000 0.0000 24384.4661 -37281.3881 309.8810 -61665.8542 -37101.6480 309.7219 267.9882 276.9440 349273.8050 6.9351 6.8226 LDB: ============= START OF LOAD BALANCING ============== 29377.6 LDB: ============== END OF LOAD BALANCING =============== 29377.6 LDB: =============== DONE WITH MIGRATION ================ 29377.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29378 LDB: Largest compute 2466 load 0.048088 is 14.5% of average load 0.330706 LDB: Average compute 0.012440 is 3.8% of average load 0.330706 LDB: TIME 29378 LOAD: AVG 0.330706 MAX 0.356432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29378 LOAD: AVG 0.330706 MAX 0.356432 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29378 LOAD: AVG 0.330706 MAX 0.34982 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29378 LDB: =============== DONE WITH MIGRATION ================ 29378 Info: useSync: 1 useProxySync: 0 PRESSURE: 41719500 301.756 175.279 39.878 175.279 223.17 -289.546 39.878 -289.546 176.591 GPRESSURE: 41719500 360.604 -93.0089 88.2622 12.6376 321.769 -174.201 114.692 -173.842 104.134 PRESSAVG: 41719500 -46.8005 -7.73073 71.0736 -7.73073 67.615 -25.137 71.0736 -25.137 2.52245 GPRESSAVG: 41719500 -47.8441 -6.5171 71.6141 -8.28003 67.7789 -24.4163 70.8698 -26.8772 0.975988 TIMING: 41719500 CPU: 29377.3, 0.00956696/step Wall: 29377.3, 0.00956696/step, 22.0053 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41719500 1903.6719 10398.4005 6889.6653 81.8299 -81658.1465 792.7946 0.0000 0.0000 24314.7521 -37277.0321 308.9950 -61591.7842 -37106.4279 309.3676 233.8391 262.1692 349206.8611 7.7790 6.9703 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 -233.486 -174.342 -177.492 -174.342 132.051 103.381 -177.492 103.381 -591.183 GPRESSURE: 41720000 -279.08 -241.682 -216.317 -182.894 158.929 6.21437 -133.408 99.0919 -551.114 PRESSAVG: 41720000 -16.648 36.4743 72.7384 36.4743 33.5123 -58.3772 72.7384 -58.3772 19.051 GPRESSAVG: 41720000 -17.0059 33.3874 72.1438 35.3343 33.04 -58.2555 73.6607 -57.9379 17.8513 TIMING: 41720000 CPU: 29382.1, 0.00957919/step Wall: 29382.1, 0.00957919/step, 22.0321 hours remaining, 3932.648438 MB of memory 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 1873.2127 10437.7421 6862.9431 93.9609 -81296.1722 479.1780 0.0000 0.0000 24566.5509 -36982.5846 312.1949 -61549.1355 -36797.4707 310.2350 -230.8727 -223.7551 352345.0046 11.9718 11.2951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41720000 PRESSURE: 41720500 -139.622 131.359 210.364 131.359 422.948 -223.887 210.364 -223.887 558.811 GPRESSURE: 41720500 -13.8651 125.42 235.794 373.725 347.544 -216.587 147.685 -98.6422 612.917 PRESSAVG: 41720500 -20.9983 67.0747 49.0174 67.0747 8.86358 -15.5389 49.0174 -15.5389 29.7849 GPRESSAVG: 41720500 -19.0426 67.685 48.5974 66.5656 8.11594 -15.3266 46.9492 -16.6173 29.9365 TIMING: 41720500 CPU: 29386.9, 0.00952103/step Wall: 29386.9, 0.00952103/step, 21.8971 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41720500 1866.1566 10561.5197 6874.0986 87.1763 -81227.7889 554.1805 0.0000 0.0000 24277.3576 -37007.2996 308.5198 -61284.6572 -36829.7833 309.7108 280.7122 315.5322 350141.4233 5.8834 6.3366 LDB: ============= START OF LOAD BALANCING ============== 29392.9 LDB: ============== END OF LOAD BALANCING =============== 29392.9 LDB: =============== DONE WITH MIGRATION ================ 29392.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29393.3 LDB: Largest compute 2466 load 0.048479 is 14.7% of average load 0.330612 LDB: Average compute 0.012445 is 3.8% of average load 0.330612 LDB: TIME 29393.3 LOAD: AVG 0.330612 MAX 0.360241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29393.3 LOAD: AVG 0.330612 MAX 0.360241 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29393.3 LOAD: AVG 0.330612 MAX 0.348947 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29393.3 LDB: =============== DONE WITH MIGRATION ================ 29393.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41721000 -312.759 -190.635 -167.084 -190.635 -918.97 16.1441 -167.084 16.1441 -132.933 GPRESSURE: 41721000 -327.505 -231.415 -250.778 -233.577 -762.657 -77.6641 -87.7267 -129.483 -170.067 PRESSAVG: 41721000 -14.6068 55.6076 28.03 55.6076 30.2017 20.3255 28.03 20.3255 3.19784 GPRESSAVG: 41721000 -14.4649 53.4646 26.0875 55.6879 31.6557 19.6342 29.1574 19.2847 3.90132 TIMING: 41721000 CPU: 29391.7, 0.00963342/step Wall: 29391.7, 0.00963342/step, 22.1542 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41721000 1892.7865 10521.9637 6873.6072 87.8958 -81423.6098 536.2663 0.0000 0.0000 24452.4963 -37058.5939 310.7455 -61511.0902 -36864.6321 310.1428 -454.8874 -420.0765 350563.3901 6.2642 7.0307 PRESSURE: 41721500 351.402 -51.2449 -53.6793 -51.2449 206.96 49.4806 -53.6793 49.4806 -4.80368 GPRESSURE: 41721500 236.731 11.2018 -179.349 -126.451 294.597 17.568 -53.2776 -20.4958 11.7769 PRESSAVG: 41721500 -7.50169 16.8148 7.9061 16.8148 -42.2945 -7.23831 7.9061 -7.23831 -26.1781 GPRESSAVG: 41721500 -8.96859 16.7442 5.73507 16.6949 -42.0309 -7.60191 8.3251 -3.92977 -25.7116 TIMING: 41721500 CPU: 29396.5, 0.00962797/step Wall: 29396.5, 0.00962797/step, 22.1403 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41721500 1841.4116 10350.1119 6951.7885 93.7361 -81209.2802 597.3133 0.0000 0.0000 24314.1857 -37060.7332 308.9878 -61374.9188 -36885.1434 309.9196 184.5195 181.0350 351540.5848 -25.3248 -25.5704 PRESSURE: 41722000 -540.021 130.004 -248.98 130.004 -370.442 -331.451 -248.98 -331.451 99.9501 GPRESSURE: 41722000 -512.747 68.2171 -63.2103 184.891 -264.298 -392.565 -171.139 -162.046 33.822 PRESSAVG: 41722000 6.85408 -39.9575 -11.9838 -39.9575 -39.6223 46.3427 -11.9838 46.3427 12.9296 GPRESSAVG: 41722000 8.26383 -40.0557 -10.1661 -39.7786 -38.4976 45.5457 -10.2 47.1695 11.3227 TIMING: 41722000 CPU: 29401.3, 0.00961904/step Wall: 29401.3, 0.00961904/step, 22.1185 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41722000 1881.3969 10490.6180 6875.8440 95.7108 -81398.2273 506.5081 0.0000 0.0000 24461.4564 -37086.6932 310.8594 -61548.1496 -36895.0036 310.3874 -270.1709 -247.7409 350715.7731 -6.6129 -6.3037 PRESSURE: 41722500 -299.778 183.193 226.69 183.193 -2.89704 -29.6524 226.69 -29.6524 -0.550091 GPRESSURE: 41722500 -320.894 167.34 88.4407 169.775 106.534 85.6072 35.1986 -21.4826 -42.8606 PRESSAVG: 41722500 -39.7548 -7.94517 55.928 -7.94517 -16.189 -12.9203 55.928 -12.9203 -12.7731 GPRESSAVG: 41722500 -40.3641 -5.8153 56.9343 -10.2479 -16.3558 -14.012 55.2551 -11.8925 -12.244 TIMING: 41722500 CPU: 29406.1, 0.00959845/step Wall: 29406.1, 0.00959844/step, 22.0698 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41722500 1967.8995 10530.0325 6910.5929 79.3198 -81367.4643 512.6910 0.0000 0.0000 24165.3771 -37201.5513 307.0968 -61366.9284 -37026.3700 310.4164 -101.0752 -85.7402 351150.1898 -22.9056 -22.9879 LDB: ============= START OF LOAD BALANCING ============== 29408.3 LDB: ============== END OF LOAD BALANCING =============== 29408.3 LDB: =============== DONE WITH MIGRATION ================ 29408.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29408.7 LDB: Largest compute 2466 load 0.045538 is 13.8% of average load 0.330406 LDB: Average compute 0.012470 is 3.8% of average load 0.330406 LDB: TIME 29408.7 LOAD: AVG 0.330406 MAX 0.361595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29408.7 LOAD: AVG 0.330406 MAX 0.361595 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29408.7 LOAD: AVG 0.330406 MAX 0.35003 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29408.7 LDB: =============== DONE WITH MIGRATION ================ 29408.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41723000 167.845 94.3724 368.69 94.3724 -438.487 -141.822 368.69 -141.822 132.278 GPRESSURE: 41723000 75.9441 107.014 202.722 -72.5369 -223.097 -206.338 345.928 -193.357 78.0776 PRESSAVG: 41723000 49.1103 29.9016 49.4438 29.9016 11.2006 -51.5958 49.4438 -51.5958 -28.348 GPRESSAVG: 41723000 50.6611 30.2682 49.5101 34.1124 9.73308 -50.4106 51.1786 -50.7948 -26.7357 TIMING: 41723000 CPU: 29411, 0.00967053/step Wall: 29411, 0.00967053/step, 22.2342 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41723000 1935.3540 10385.5258 6887.9719 101.9218 -81483.2736 777.5373 0.0000 0.0000 24430.7166 -36964.2461 310.4687 -61394.9627 -36790.0372 310.2599 -46.1212 -23.0252 351222.8990 10.6543 11.2195 PRESSURE: 41723500 -111.388 -42.5064 114.615 -42.5064 148.165 14.3797 114.615 14.3797 41.2192 GPRESSURE: 41723500 -43.9826 -53.0218 149.535 -94.8725 163.256 -91.1165 105.57 -276.601 72.892 PRESSAVG: 41723500 -17.9053 48.9195 49.8473 48.9195 7.71617 -30.2312 49.8473 -30.2312 11.4998 GPRESSAVG: 41723500 -17.8809 49.5211 48.575 48.8781 9.409 -30.9412 50.7389 -30.452 11.1492 TIMING: 41723500 CPU: 29415.8, 0.00961953/step Wall: 29415.8, 0.00961953/step, 22.1156 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41723500 1916.2423 10352.5572 6881.1519 87.5667 -81429.2899 655.8028 0.0000 0.0000 24527.6380 -37008.3310 311.7004 -61535.9690 -36824.4812 310.6670 25.9985 64.0550 350605.0097 0.4369 0.8925 PRESSURE: 41724000 371.673 46.1211 -24.1944 46.1211 90.6024 30.3818 -24.1944 30.3818 751.387 GPRESSURE: 41724000 473.848 13.242 36.7725 -66.3627 47.7381 -18.9285 6.04767 53.4857 783.697 PRESSAVG: 41724000 48.8701 49.8853 16.9635 49.8853 0.575981 -55.3126 16.9635 -55.3126 7.36525 GPRESSAVG: 41724000 48.9831 51.0154 14.5722 49.9655 1.02737 -56.0887 17.699 -55.9729 9.30296 TIMING: 41724000 CPU: 29420.6, 0.00956828/step Wall: 29420.6, 0.00956828/step, 21.9964 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41724000 1881.8750 10450.7008 6871.4624 90.2881 -81462.7230 694.8686 0.0000 0.0000 24272.8746 -37200.6536 308.4628 -61473.5282 -37024.9580 309.8617 404.5542 435.0943 351181.9018 18.9371 19.7711 LDB: ============= START OF LOAD BALANCING ============== 29423.7 LDB: ============== END OF LOAD BALANCING =============== 29423.7 LDB: =============== DONE WITH MIGRATION ================ 29423.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29424.1 LDB: Largest compute 2466 load 0.047052 is 14.2% of average load 0.331212 LDB: Average compute 0.012428 is 3.8% of average load 0.331212 LDB: TIME 29424.1 LOAD: AVG 0.331212 MAX 0.357463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29424.1 LOAD: AVG 0.331212 MAX 0.357463 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29424.1 LOAD: AVG 0.331212 MAX 0.350514 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29424.1 LDB: =============== DONE WITH MIGRATION ================ 29424.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41724500 170.982 126.804 2.58537 126.804 117.009 287.761 2.58537 287.761 -99.1629 GPRESSURE: 41724500 298.894 224.152 -40.169 214.77 30.5592 343.547 -123.579 170.284 -45.8138 PRESSAVG: 41724500 63.8485 79.8269 14.7373 79.8269 0.0316002 6.72463 14.7373 6.72463 -12.0252 GPRESSAVG: 41724500 64.3135 80.3011 13.1051 78.1339 1.24871 4.8133 14.7397 7.43632 -11.701 TIMING: 41724500 CPU: 29425.4, 0.00968511/step Wall: 29425.4, 0.00968511/step, 22.2637 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41724500 1890.1134 10400.7301 6847.5385 98.1989 -81346.0003 626.8102 0.0000 0.0000 24357.8127 -37124.7965 309.5423 -61482.6092 -36957.7004 309.6021 62.9428 94.5466 350800.6729 17.2850 17.9537 WRITING COORDINATES TO DCD FILE AT STEP 41725000 WRITING COORDINATES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41725000 289.13 -50.5107 -49.004 -50.5107 -323.136 -11.1774 -49.004 -11.1774 73.2564 GPRESSURE: 41725000 289.107 54.6182 -82.8637 -178.228 -175.944 -142.356 -186.469 -107.816 15.6721 PRESSAVG: 41725000 67.5854 7.73544 21.336 7.73544 -7.81697 0.877751 21.336 0.877751 37.8869 GPRESSAVG: 41725000 68.8424 7.58757 19.452 9.14378 -7.72259 0.862075 22.407 -0.481397 37.9362 TIMING: 41725000 CPU: 29430.2, 0.00960888/step Wall: 29430.2, 0.00960888/step, 22.0871 hours remaining, 3932.648438 MB of memory 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 1896.8272 10508.3056 6876.4301 82.7844 -81187.9345 435.8588 0.0000 0.0000 24553.5203 -36834.2082 312.0293 -61387.7285 -36670.9631 310.7904 13.0835 42.9452 350991.7826 32.5518 33.0187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41725000 WRITING VELOCITIES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41725500 69.9895 -155.883 25.2466 -155.883 600.786 -81.2766 25.2466 -81.2766 268.623 GPRESSURE: 41725500 133.861 -222.043 49.2996 -115.056 759.26 -20.985 144.989 -68.2391 88.3098 PRESSAVG: 41725500 52.7187 -8.04442 0.726674 -8.04442 -18.4615 -0.999915 0.726674 -0.999915 18.3017 GPRESSAVG: 41725500 53.0232 -7.20936 2.31231 -7.55983 -18.9914 -1.31412 0.365771 -1.0645 20.0279 TIMING: 41725500 CPU: 29435, 0.00954472/step Wall: 29435, 0.00954472/step, 21.9383 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41725500 1859.0792 10416.0505 6867.1864 99.9610 -81276.8907 578.1669 0.0000 0.0000 24526.5854 -36929.8613 311.6870 -61456.4467 -36742.8762 311.2224 313.1328 327.1436 351004.1659 17.5196 18.0199 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 ============== 29439.5 LDB: Largest compute 2466 load 0.043690 is 13.2% of average load 0.331211 LDB: Average compute 0.012438 is 3.8% of average load 0.331211 LDB: TIME 29439.5 LOAD: AVG 0.331211 MAX 0.356636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29439.5 LOAD: AVG 0.331211 MAX 0.356636 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29439.5 LOAD: AVG 0.331211 MAX 0.350535 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29439.5 LDB: =============== DONE WITH MIGRATION ================ 29439.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41726000 861.229 -110.135 -31.7768 -110.135 -54.1402 -478.464 -31.7768 -478.464 628.9 GPRESSURE: 41726000 736.589 -194.256 15.6401 -243.71 151.915 -331.397 48.3301 -519.495 587.134 PRESSAVG: 41726000 19.8884 -13.3647 44.9817 -13.3647 -57.8903 13.096 44.9817 13.096 11.9383 GPRESSAVG: 41726000 20.9763 -13.4859 44.3221 -14.325 -58.3653 11.2715 44.6315 13.6666 11.3456 TIMING: 41726000 CPU: 29439.8, 0.00963443/step Wall: 29439.8, 0.00963443/step, 22.1431 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41726000 1832.9919 10437.8377 6841.7585 93.5987 -81400.9381 730.4816 0.0000 0.0000 24379.4076 -37084.8621 309.8167 -61464.2696 -36903.5938 310.3165 478.6630 491.8794 349466.9648 -8.6879 -8.6811 PRESSURE: 41726500 -630.051 133.916 126.629 133.916 -560.398 -151.809 126.629 -151.809 -449.054 GPRESSURE: 41726500 -761.046 -59.4246 202.749 184.42 -410.206 -27.8553 164.766 -214.572 -417.655 PRESSAVG: 41726500 14.6958 25.8883 69.4466 25.8883 -26.8813 -16.6027 69.4466 -16.6027 -2.0322 GPRESSAVG: 41726500 15.5599 26.041 70.0355 27.8676 -26.9625 -14.3212 70.4326 -17.084 -2.32026 TIMING: 41726500 CPU: 29444.6, 0.00963229/step Wall: 29444.6, 0.00963229/step, 22.1369 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41726500 1965.3057 10396.0262 6844.7708 93.7194 -81553.5545 610.6721 0.0000 0.0000 24376.4887 -37266.5715 309.7796 -61643.0602 -37087.0135 310.0949 -546.5009 -529.6356 352287.0780 -4.7392 -4.5743 PRESSURE: 41727000 -164.298 353.512 -36.7872 353.512 -517.724 -51.7773 -36.7872 -51.7773 -647.68 GPRESSURE: 41727000 -178.567 349.639 -15.74 274.145 -516.8 77.4345 51.6026 -76.5451 -567.036 PRESSAVG: 41727000 26.1493 8.1356 10.4723 8.1356 -51.5837 3.09168 10.4723 3.09168 -26.1731 GPRESSAVG: 41727000 26.2489 10.1675 10.0922 7.45422 -50.6639 3.2705 11.3276 3.95464 -25.2309 TIMING: 41727000 CPU: 29449.4, 0.00961951/step Wall: 29449.4, 0.00961951/step, 22.1062 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41727000 1890.4665 10347.9251 6909.2193 104.8591 -81487.1308 613.9046 0.0000 0.0000 24312.7788 -37307.9774 308.9700 -61620.7563 -37129.1692 308.9688 -443.2339 -420.8013 350478.5916 -17.2025 -16.5487 LDB: ============= START OF LOAD BALANCING ============== 29454.5 LDB: ============== END OF LOAD BALANCING =============== 29454.5 LDB: =============== DONE WITH MIGRATION ================ 29454.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29454.9 LDB: Largest compute 2553 load 0.042038 is 12.7% of average load 0.330588 LDB: Average compute 0.012465 is 3.8% of average load 0.330588 LDB: TIME 29454.9 LOAD: AVG 0.330588 MAX 0.354734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29454.9 LOAD: AVG 0.330588 MAX 0.354734 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29454.9 LOAD: AVG 0.330588 MAX 0.349568 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29454.9 LDB: =============== DONE WITH MIGRATION ================ 29454.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41727500 745.04 -77.662 109.282 -77.662 -215.197 451.192 109.282 451.192 297.085 GPRESSURE: 41727500 679.641 10.0945 192.523 -57.4595 22.9566 398.32 45.2863 435.566 228.814 PRESSAVG: 41727500 49.2565 18.7554 49.99 18.7554 -74.973 33.9404 49.99 33.9404 2.34184 GPRESSAVG: 41727500 49.1923 16.9871 51.248 18.4838 -74.0717 35.3697 48.9345 34.6252 2.51937 TIMING: 41727500 CPU: 29454.3, 0.00966597/step Wall: 29454.3, 0.00966597/step, 22.2116 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41727500 1812.3794 10400.7399 6823.6341 91.8780 -81629.6940 792.1756 0.0000 0.0000 24292.3560 -37416.5311 308.7104 -61708.8870 -37243.3761 309.5087 275.6423 310.4707 349594.2212 -7.7916 -7.4533 PRESSURE: 41728000 89.8045 -479.543 -358.265 -479.543 -742.892 116.429 -358.265 116.429 -843.28 GPRESSURE: 41728000 -20.7944 -351.162 -354.457 -531.425 -805.333 29.9705 -258.342 204.514 -681.949 PRESSAVG: 41728000 27.4822 -22.8079 -6.74417 -22.8079 -49.5532 72.7686 -6.74417 72.7686 -9.72388 GPRESSAVG: 41728000 26.5575 -21.1059 -7.40875 -23.2838 -51.5371 70.1896 -6.5972 72.9129 -9.77872 TIMING: 41728000 CPU: 29459.1, 0.00967124/step Wall: 29459.1, 0.00967124/step, 22.2224 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41728000 1885.0081 10481.6718 6855.3698 91.2131 -81297.7387 468.1559 0.0000 0.0000 24397.3583 -37118.9617 310.0448 -61516.3201 -36937.8947 308.7590 -498.7893 -502.6920 351207.9457 -10.5983 -11.5861 PRESSURE: 41728500 -537.428 411.029 82.2925 411.029 -396.713 -95.5796 82.2925 -95.5796 618.635 GPRESSURE: 41728500 -423.535 244.604 189.786 343.597 -303.448 -74.184 98.3541 189.688 508.092 PRESSAVG: 41728500 -16.5017 -9.88318 41.823 -9.88318 -46.2778 40.0112 41.823 40.0112 -1.45411 GPRESSAVG: 41728500 -16.6319 -10.3412 44.2979 -9.22008 -45.1304 40.5233 40.8778 40.7499 -0.328759 TIMING: 41728500 CPU: 29463.9, 0.00958253/step Wall: 29463.9, 0.00958253/step, 22.0172 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41728500 1919.3286 10406.1609 6916.5753 86.4674 -81424.7223 579.3437 0.0000 0.0000 24532.3096 -36984.5369 311.7598 -61516.8465 -36808.4999 310.1313 -105.1688 -72.9635 349492.6128 -21.4112 -20.6970 LDB: ============= START OF LOAD BALANCING ============== 29469.9 LDB: ============== END OF LOAD BALANCING =============== 29469.9 LDB: =============== DONE WITH MIGRATION ================ 29469.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29470.3 LDB: Largest compute 2466 load 0.043684 is 13.2% of average load 0.330335 LDB: Average compute 0.012417 is 3.8% of average load 0.330335 LDB: TIME 29470.3 LOAD: AVG 0.330335 MAX 0.352842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29470.3 LOAD: AVG 0.330335 MAX 0.352842 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29470.3 LOAD: AVG 0.330335 MAX 0.349 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29470.3 LDB: =============== DONE WITH MIGRATION ================ 29470.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41729000 -100.956 -118.284 295.148 -118.284 -381.563 -228.383 295.148 -228.383 200.245 GPRESSURE: 41729000 8.21215 -132.089 273.313 -226.622 -405.235 -234.914 123.276 -457.588 195.844 PRESSAVG: 41729000 27.388 10.7773 -6.61141 10.7773 -53.5855 54.8063 -6.61141 54.8063 -9.04701 GPRESSAVG: 41729000 26.5607 9.94964 -8.201 11.4135 -54.3946 55.9492 -6.75234 51.462 -10.6373 TIMING: 41729000 CPU: 29468.7, 0.00968101/step Wall: 29468.7, 0.00968101/step, 22.2421 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41729000 1900.1546 10321.1672 6857.7069 86.7997 -81316.6403 524.5201 0.0000 0.0000 24326.7777 -37299.5142 309.1479 -61626.2919 -37126.2628 309.8250 -94.0914 -67.0595 350985.0982 -11.7482 -12.8237 PRESSURE: 41729500 350.972 39.7211 244.929 39.7211 -122.939 416.225 244.929 416.225 216.215 GPRESSURE: 41729500 291.703 -155.375 287.575 24.7187 -54.496 391.068 164.178 219.31 314.988 PRESSAVG: 41729500 68.9456 37.7353 59.2705 37.7353 -78.0629 28.1809 59.2705 28.1809 4.68075 GPRESSAVG: 41729500 68.0867 38.795 61.1105 36.9013 -78.5748 28.1826 58.2729 27.0041 4.56809 TIMING: 41729500 CPU: 29473.6, 0.00968467/step Wall: 29473.6, 0.00968467/step, 22.2492 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41729500 1897.0274 10408.5235 6887.4987 87.8266 -81584.6098 670.3996 0.0000 0.0000 24300.5025 -37332.8314 308.8139 -61633.3339 -37161.2277 309.3115 148.0823 184.0651 351221.4582 -1.4788 -1.9733 WRITING COORDINATES TO DCD FILE AT STEP 41730000 WRITING COORDINATES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41730000 -41.5392 -38.0194 169.251 -38.0194 226.256 144.415 169.251 144.415 632.698 GPRESSURE: 41730000 67.4433 -121.354 191.818 167.959 226.723 184.414 107.76 289.33 606.202 PRESSAVG: 41730000 52.5425 7.91829 22.0977 7.91829 -25.8119 25.4132 22.0977 25.4132 23.5434 GPRESSAVG: 41730000 53.7553 8.86305 21.6409 8.30905 -25.3365 24.3363 22.4709 27.0238 23.479 TIMING: 41730000 CPU: 29478.5, 0.00976937/step Wall: 29478.5, 0.00976937/step, 22.4424 hours remaining, 3932.648438 MB of memory 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 1978.8089 10380.2914 6878.1546 93.4556 -81719.4756 749.8232 0.0000 0.0000 24334.7243 -37304.2177 309.2488 -61638.9420 -37119.8030 309.1562 272.4716 300.1227 348889.6505 16.7580 17.2993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41730000 PRESSURE: 41730500 23.5529 -537.722 477.865 -537.722 -425.675 -133.974 477.865 -133.974 5.71269 GPRESSURE: 41730500 -49.722 -644.694 328.585 -381.656 -360.688 -265.551 463.496 2.93319 54.4058 PRESSAVG: 41730500 95.3053 -1.72255 -26.4093 -1.72255 -32.0287 17.7599 -26.4093 17.7599 -7.79155 GPRESSAVG: 41730500 94.0829 -3.17716 -25.8438 -2.03047 -31.7336 18.6657 -25.5447 17.6897 -5.48811 TIMING: 41730500 CPU: 29483.3, 0.00974113/step Wall: 29483.3, 0.00974113/step, 22.3762 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41730500 1846.9329 10489.5062 6876.0221 92.4233 -81383.8206 436.5460 0.0000 0.0000 24590.3242 -37052.0659 312.4970 -61642.3902 -36872.1625 309.9285 -132.1365 -118.6680 349620.2982 18.4950 18.9537 LDB: ============= START OF LOAD BALANCING ============== 29485.5 LDB: ============== END OF LOAD BALANCING =============== 29485.5 LDB: =============== DONE WITH MIGRATION ================ 29485.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29485.9 LDB: Largest compute 2466 load 0.045317 is 13.7% of average load 0.330345 LDB: Average compute 0.012442 is 3.8% of average load 0.330345 LDB: TIME 29485.9 LOAD: AVG 0.330345 MAX 0.353902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29485.9 LOAD: AVG 0.330345 MAX 0.353902 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29485.9 LOAD: AVG 0.330345 MAX 0.348456 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29485.9 LDB: =============== DONE WITH MIGRATION ================ 29485.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41731000 -97.4715 -306 143.817 -306 -67.183 -142.03 143.817 -142.03 -429.668 GPRESSURE: 41731000 -135.719 -266.149 211.951 -239.417 -65.1666 -60.1221 165.477 -216.006 -415.75 PRESSAVG: 41731000 33.3027 -5.02031 29.0726 -5.02031 -49.914 19.6388 29.0726 19.6388 6.4137 GPRESSAVG: 41731000 33.2034 -5.2114 29.2311 -4.44567 -51.2829 17.2145 29.3558 18.725 7.38746 TIMING: 41731000 CPU: 29488.1, 0.00961738/step Wall: 29488.1, 0.00961738/step, 22.0906 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41731000 1943.7609 10332.3877 6889.8233 95.5793 -81482.8384 485.2598 0.0000 0.0000 24386.5914 -37349.4360 309.9080 -61736.0274 -37157.0012 309.8961 -198.1076 -205.5453 350477.4882 -3.3992 -3.5640 PRESSURE: 41731500 93.5637 -96.7404 -124.752 -96.7404 -337.984 -307.627 -124.752 -307.627 66.2586 GPRESSURE: 41731500 93.3614 -61.1911 -156.907 -18.3384 -228.716 -348.938 -44.6872 -261.955 27.5922 PRESSAVG: 41731500 36.2 2.21706 60.5443 2.21706 -48.6774 8.23257 60.5443 8.23257 -31.7475 GPRESSAVG: 41731500 35.5516 3.19343 59.3206 1.12649 -46.7401 8.09807 58.4244 10.229 -31.8823 TIMING: 41731500 CPU: 29493, 0.009674/step Wall: 29493, 0.009674/step, 22.2193 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41731500 1908.7802 10395.5625 6853.7027 74.6607 -81213.8819 428.9386 0.0000 0.0000 24368.0097 -37184.2276 309.6718 -61552.2373 -37005.9724 309.5981 -59.3872 -35.9209 349513.7291 -14.7417 -14.3569 PRESSURE: 41732000 -187.877 400.859 -338.587 400.859 -223.498 88.9372 -338.587 88.9372 -240.346 GPRESSURE: 41732000 -10.9154 273.658 -279.63 357.797 -313.326 26.3128 -300.658 173.182 -251.488 PRESSAVG: 41732000 34.283 29.3062 21.9801 29.3062 -16.5271 27.1218 21.9801 27.1218 8.33962 GPRESSAVG: 41732000 34.1937 29.1728 20.4956 30.2953 -18.899 27.3049 20.7542 27.8773 8.91013 TIMING: 41732000 CPU: 29497.7, 0.00956186/step Wall: 29497.7, 0.00956186/step, 21.9604 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41732000 1944.1366 10293.3423 6834.1060 89.2319 -81453.1090 616.5324 0.0000 0.0000 24283.1224 -37392.6374 308.5931 -61675.7598 -37214.2360 309.0806 -217.2404 -191.9096 350384.7957 8.6985 8.0683 LDB: ============= START OF LOAD BALANCING ============== 29500.9 LDB: ============== END OF LOAD BALANCING =============== 29500.9 LDB: =============== DONE WITH MIGRATION ================ 29500.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29501.3 LDB: Largest compute 2464 load 0.042994 is 13.0% of average load 0.329778 LDB: Average compute 0.012475 is 3.8% of average load 0.329778 LDB: TIME 29501.3 LOAD: AVG 0.329778 MAX 0.350748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29501.3 LOAD: AVG 0.329778 MAX 0.350748 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29501.3 LOAD: AVG 0.329778 MAX 0.348627 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29501.3 LDB: =============== DONE WITH MIGRATION ================ 29501.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41732500 -613.439 124.671 -130.796 124.671 -247.76 -185.523 -130.796 -185.523 -648.035 GPRESSURE: 41732500 -647.498 94.1136 36.9086 48.1953 -340.568 -73.1689 -59.823 -154.647 -500.561 PRESSAVG: 41732500 20.5246 60.1796 3.8601 60.1796 11.4462 5.36996 3.8601 5.36996 1.88667 GPRESSAVG: 41732500 20.2349 60.961 6.57465 60.7951 12.1781 6.53887 5.09754 2.99566 1.31681 TIMING: 41732500 CPU: 29502.6, 0.0096635/step Wall: 29502.6, 0.0096635/step, 22.1925 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41732500 1908.0200 10323.1409 6867.5268 94.7163 -81364.3506 381.6804 0.0000 0.0000 24549.3377 -37239.9284 311.9762 -61789.2662 -37055.6289 308.5814 -503.0777 -496.2091 350684.9466 11.2858 11.2433 PRESSURE: 41733000 29.8536 23.117 5.73987 23.117 392.331 -112.855 5.73987 -112.855 -178.119 GPRESSURE: 41733000 151.552 170.066 99.8151 -123.13 358.54 -11.0986 244.893 -139.433 -149.941 PRESSAVG: 41733000 56.9594 14.5878 -36.9644 14.5878 -51.7043 62.5975 -36.9644 62.5975 8.19453 GPRESSAVG: 41733000 57.4818 14.4944 -37.3901 15.1895 -53.221 60.9292 -39.1322 64.293 8.00904 TIMING: 41733000 CPU: 29507.4, 0.00960632/step Wall: 29507.4, 0.00960632/step, 22.0599 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41733000 1851.8639 10291.5446 6919.1599 93.0320 -81512.1351 674.7375 0.0000 0.0000 24519.0807 -37162.7164 311.5917 -61681.7971 -36982.2563 309.9468 81.3554 120.0504 349422.8154 4.4832 4.0899 PRESSURE: 41733500 152.007 -182.942 -147.19 -182.942 -46.3701 -186.881 -147.19 -186.881 27.0983 GPRESSURE: 41733500 107.794 -134.76 -77.9631 -263.366 37.018 -175.851 -224.744 -64.8632 1.63375 PRESSAVG: 41733500 -24.7909 -32.6706 15.1973 -32.6706 -3.62321 -5.84921 15.1973 -5.84921 31.5087 GPRESSAVG: 41733500 -25.1967 -31.7473 15.1362 -30.5358 -4.27267 -5.08277 16.1257 -5.40453 32.931 TIMING: 41733500 CPU: 29512.3, 0.00974754/step Wall: 29512.3, 0.00974754/step, 22.3828 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41733500 1907.5502 10334.0317 6921.6342 92.4124 -81544.4507 664.1568 0.0000 0.0000 24264.3274 -37360.3380 308.3542 -61624.6654 -37193.4373 309.8243 44.2450 48.8151 349728.3297 1.0315 1.1539 LDB: ============= START OF LOAD BALANCING ============== 29516.4 LDB: ============== END OF LOAD BALANCING =============== 29516.4 LDB: =============== DONE WITH MIGRATION ================ 29516.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29516.8 LDB: Largest compute 2570 load 0.044774 is 13.5% of average load 0.331989 LDB: Average compute 0.012469 is 3.8% of average load 0.331989 LDB: TIME 29516.8 LOAD: AVG 0.331989 MAX 0.35844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29516.8 LOAD: AVG 0.331989 MAX 0.35844 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29516.8 LOAD: AVG 0.331989 MAX 0.351183 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29516.8 LDB: =============== DONE WITH MIGRATION ================ 29516.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41734000 128.199 280.767 -116.959 280.767 -259.003 32.373 -116.959 32.373 463.438 GPRESSURE: 41734000 70.8205 110.97 -145.93 104.585 -140.989 -3.7879 -68.6735 -86.2669 387.862 PRESSAVG: 41734000 17.779 13.4297 23.4316 13.4297 -67.965 -10.4903 23.4316 -10.4903 21.8728 GPRESSAVG: 41734000 20.1838 11.8705 22.5996 12.337 -67.1298 -11.1883 24.7224 -11.5482 22.086 TIMING: 41734000 CPU: 29517.1, 0.00969922/step Wall: 29517.1, 0.00969922/step, 22.2705 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41734000 1875.3791 10512.7557 6851.4050 86.6701 -81852.2202 863.7652 0.0000 0.0000 24192.1151 -37470.1300 307.4365 -61662.2451 -37291.8439 307.6820 110.8779 105.8977 349633.7716 -9.4377 -8.2867 PRESSURE: 41734500 84.0012 -165.165 176.946 -165.165 216.995 129.033 176.946 129.033 13.1788 GPRESSURE: 41734500 120.403 -195.867 158.255 -28.368 162.261 37.2524 114.202 37.5075 56.7444 PRESSAVG: 41734500 86.0836 9.76767 23.4052 9.76767 -91.8892 77.9077 23.4052 77.9077 -16.0254 GPRESSAVG: 41734500 87.4639 7.00943 22.9168 12.117 -91.3244 77.3126 21.0851 78.7599 -16.7929 TIMING: 41734500 CPU: 29522, 0.00968839/step Wall: 29522, 0.00968839/step, 22.2443 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41734500 1978.9217 10315.2392 6879.3139 88.1987 -81605.6999 726.0131 0.0000 0.0000 24202.4328 -37415.5805 307.5677 -61618.0133 -37244.5174 308.5541 104.7250 113.1363 350593.9697 -7.2770 -6.8845 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 360.161 80.2472 -135.312 80.2472 -337.876 307.75 -135.312 307.75 596.845 GPRESSURE: 41735000 478.208 -114.264 -106.246 122.766 -325.156 363.937 -72.5264 234.439 557.409 PRESSAVG: 41735000 50.3795 1.92444 -11.0829 1.92444 -90.7341 -18.9938 -11.0829 -18.9938 -20.5701 GPRESSAVG: 41735000 50.4355 2.61322 -11.6609 0.264789 -90.0219 -18.1077 -11.8269 -19.221 -22.9672 TIMING: 41735000 CPU: 29526.8, 0.00968199/step Wall: 29526.8, 0.00968199/step, 22.2282 hours remaining, 3932.648438 MB of memory 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 1924.5040 10342.8542 6946.9998 95.0733 -81207.0241 623.5026 0.0000 0.0000 24423.9807 -36850.1094 310.3831 -61274.0901 -36656.4470 310.3703 206.3767 236.8203 349941.1738 -20.3082 -20.8512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41735000 LDB: ============= START OF LOAD BALANCING ============== 29531.9 LDB: ============== END OF LOAD BALANCING =============== 29531.9 LDB: =============== DONE WITH MIGRATION ================ 29531.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29532.3 LDB: Largest compute 2569 load 0.042966 is 13.1% of average load 0.327981 LDB: Average compute 0.012412 is 3.8% of average load 0.327981 LDB: TIME 29532.3 LOAD: AVG 0.327981 MAX 0.35873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29532.3 LOAD: AVG 0.327981 MAX 0.35873 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29532.3 LOAD: AVG 0.327981 MAX 0.346639 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29532.3 LDB: =============== DONE WITH MIGRATION ================ 29532.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41735500 149.275 -252.696 21.9531 -252.696 445.26 358.001 21.9531 358.001 483.349 GPRESSURE: 41735500 201.439 -237.132 110.102 -113.364 414.811 323.492 53.6553 333.021 493.955 PRESSAVG: 41735500 70.6808 3.9362 -11.4603 3.9362 -80.408 -53.1389 -11.4603 -53.1389 2.87153 GPRESSAVG: 41735500 70.4637 4.22721 -10.3811 4.10453 -82.5527 -53.3258 -9.8941 -51.156 4.59532 TIMING: 41735500 CPU: 29531.6, 0.00963547/step Wall: 29531.6, 0.00963547/step, 22.1201 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41735500 1885.9048 10475.1963 6902.2487 104.6511 -81249.1634 631.8474 0.0000 0.0000 24285.3182 -36963.9968 308.6210 -61249.3151 -36795.0212 310.0929 359.2948 370.0683 351051.2857 -2.2852 -2.4979 PRESSURE: 41736000 91.898 80.1601 -156.131 80.1601 -191.607 -56.1258 -156.131 -56.1258 -588.571 GPRESSURE: 41736000 -73.1385 71.9669 -235.111 256.584 -106.683 -90.7285 -113.978 -22.1262 -463.016 PRESSAVG: 41736000 35.2846 24.3923 -79.5256 24.3923 -14.7264 34.2737 -79.5256 34.2737 -3.10306 GPRESSAVG: 41736000 36.195 25.3415 -80.1271 25.2186 -13.1832 34.4131 -79.6747 31.6161 -4.64948 TIMING: 41736000 CPU: 29536.4, 0.00963495/step Wall: 29536.4, 0.00963495/step, 22.1176 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41736000 1923.1964 10354.1109 6870.7325 94.5958 -81174.7286 529.3513 0.0000 0.0000 24508.9421 -36893.7997 311.4628 -61402.7418 -36716.1564 310.3350 -229.4267 -214.2794 350694.9937 5.8184 6.1208 PRESSURE: 41736500 -147.308 -49.4056 6.07437 -49.4056 -198.522 111.912 6.07437 111.912 27.0728 GPRESSURE: 41736500 -87.0391 28.6324 -9.97568 -107.736 -290.055 34.8256 -1.56454 -117.897 65.5807 PRESSAVG: 41736500 40.0103 12.2338 -39.5752 12.2338 -5.53216 19.5081 -39.5752 19.5081 -1.04186 GPRESSAVG: 41736500 41.1208 12.6449 -41.6879 12.844 -6.60813 20.6741 -39.4769 17.9927 -1.21389 TIMING: 41736500 CPU: 29541.3, 0.00971551/step Wall: 29541.3, 0.00971551/step, 22.3011 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41736500 1901.0053 10394.2793 6911.9918 81.2162 -81347.2655 557.5998 0.0000 0.0000 24372.2643 -37128.9087 309.7259 -61501.1730 -36951.1519 310.0761 -106.2523 -103.8378 349459.4011 11.1454 11.0996 LDB: ============= START OF LOAD BALANCING ============== 29547.3 LDB: ============== END OF LOAD BALANCING =============== 29547.3 LDB: =============== DONE WITH MIGRATION ================ 29547.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29547.7 LDB: Largest compute 2465 load 0.043822 is 13.2% of average load 0.331293 LDB: Average compute 0.012441 is 3.8% of average load 0.331293 LDB: TIME 29547.7 LOAD: AVG 0.331293 MAX 0.365909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29547.7 LOAD: AVG 0.331293 MAX 0.365909 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29547.7 LOAD: AVG 0.331293 MAX 0.35092 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29547.7 LDB: =============== DONE WITH MIGRATION ================ 29547.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41737000 147.208 124.475 63.4814 124.475 -165.648 97.5683 63.4814 97.5683 103.779 GPRESSURE: 41737000 160.601 46.044 64.5863 200.397 -144.827 17.812 63.8389 69.3151 163.569 PRESSAVG: 41737000 8.67169 -75.8984 -24.4934 -75.8984 18.7039 -61.74 -24.4934 -61.74 6.37001 GPRESSAVG: 41737000 10.3908 -73.8988 -23.7708 -75.731 17.7477 -63.8774 -24.592 -61.0411 6.73886 TIMING: 41737000 CPU: 29546.1, 0.00971602/step Wall: 29546.1, 0.00971601/step, 22.301 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41737000 1870.4377 10365.8627 6884.4482 93.6701 -81462.9170 617.4494 0.0000 0.0000 24577.2471 -37053.8016 312.3309 -61631.0488 -36872.5865 309.2150 28.4463 59.7811 349519.8705 11.2485 11.6258 PRESSURE: 41737500 35.182 -8.1695 268.801 -8.1695 -177.349 -68.6235 268.801 -68.6235 -119.612 GPRESSURE: 41737500 8.22658 125.225 304.658 26.7296 -125.331 -89.9355 176.07 -119.944 -83.3319 PRESSAVG: 41737500 47.448 -7.63318 49.0159 -7.63318 -4.51647 -37.2418 49.0159 -37.2418 -15.9354 GPRESSAVG: 41737500 47.2665 -10.7641 49.1082 -7.59271 -4.82969 -36.0791 50.9245 -35.0862 -16.0866 TIMING: 41737500 CPU: 29551, 0.00974901/step Wall: 29551, 0.00974901/step, 22.3753 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41737500 1879.2764 10317.2487 6900.3058 89.1039 -81355.2885 631.3791 0.0000 0.0000 24252.5359 -37285.4387 308.2044 -61537.9746 -37111.5398 309.5442 -87.2596 -66.8121 350760.2633 8.9987 8.7834 PRESSURE: 41738000 -35.1276 107.438 235.017 107.438 -425.211 141.934 235.017 141.934 -99.9199 GPRESSURE: 41738000 33.9189 -73.3911 234.532 -85.5067 -334.546 107.393 81.3604 11.1238 -133.137 PRESSAVG: 41738000 96.3278 20.1249 9.5899 20.1249 -66.8006 -13.2364 9.5899 -13.2364 13.0039 GPRESSAVG: 41738000 94.3388 20.4642 8.63059 20.4939 -68.0582 -11.2232 8.14628 -15.7609 11.7114 TIMING: 41738000 CPU: 29555.9, 0.00968702/step Wall: 29555.9, 0.00968702/step, 22.2317 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41738000 1949.9537 10376.4716 6811.5038 95.0218 -81356.5806 562.5451 0.0000 0.0000 24389.6869 -37171.3976 309.9473 -61561.0845 -36996.1963 308.8101 -186.7529 -144.5880 350762.0647 14.1770 12.6640 PRESSURE: 41738500 390.685 71.7837 -18.8757 71.7837 356.785 115.834 -18.8757 115.834 1156.08 GPRESSURE: 41738500 408.275 12.414 -42.1937 -182.829 404.896 -5.23313 57.2479 88.5493 1174.6 PRESSAVG: 41738500 51.6289 -45.1276 -1.71599 -45.1276 -11.4253 -9.21958 -1.71599 -9.21958 -6.39749 GPRESSAVG: 41738500 54.1704 -45.6589 -1.83337 -45.0056 -12.7029 -9.48212 -1.72621 -8.259 -6.88654 TIMING: 41738500 CPU: 29560.7, 0.00967844/step Wall: 29560.7, 0.00967844/step, 22.2107 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41738500 1855.2565 10334.9151 6877.3449 91.7994 -81569.8764 731.7243 0.0000 0.0000 24312.3961 -37366.4401 308.9651 -61678.8362 -37200.1646 309.8854 634.5181 662.5917 349965.8270 11.2687 11.5270 LDB: ============= START OF LOAD BALANCING ============== 29562.9 LDB: ============== END OF LOAD BALANCING =============== 29562.9 LDB: =============== DONE WITH MIGRATION ================ 29562.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29563.3 LDB: Largest compute 2464 load 0.041573 is 12.6% of average load 0.329836 LDB: Average compute 0.012443 is 3.8% of average load 0.329836 LDB: TIME 29563.3 LOAD: AVG 0.329836 MAX 0.356222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29563.3 LOAD: AVG 0.329836 MAX 0.356222 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29563.3 LOAD: AVG 0.329836 MAX 0.347823 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29563.3 LDB: =============== DONE WITH MIGRATION ================ 29563.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41739000 148.28 139.154 214.836 139.154 145.654 331.036 214.836 331.036 430.746 GPRESSURE: 41739000 90.0164 159.845 240.636 202.228 94.6509 252.194 270.743 363.019 597.658 PRESSAVG: 41739000 36.6134 -64.9763 23.42 -64.9763 -40.3518 14.7415 23.42 14.7415 4.01347 GPRESSAVG: 41739000 35.117 -65.959 22.5539 -67.1038 -40.0813 16.2955 24.6468 13.9602 4.66338 TIMING: 41739000 CPU: 29565.6, 0.00975999/step Wall: 29565.6, 0.00975999/step, 22.3965 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41739000 1910.4471 10462.1531 6904.7306 95.8969 -81493.0486 690.1692 0.0000 0.0000 24292.9459 -37136.7057 308.7179 -61429.6516 -36972.3618 308.6210 241.5601 260.7749 349235.6958 0.0917 -0.1003 PRESSURE: 41739500 -327.862 -265.508 280.812 -265.508 -47.2767 -379.437 280.812 -379.437 198.525 GPRESSURE: 41739500 -358.852 -258.601 370.204 -253.423 -31.0038 -289.414 119.109 -265.997 264.398 PRESSAVG: 41739500 -15.6029 -39.2323 34.4569 -39.2323 14.7174 63.6395 34.4569 63.6395 7.869 GPRESSAVG: 41739500 -15.9547 -38.7347 34.5719 -39.6583 14.1281 64.5823 33.9846 63.3576 7.05312 TIMING: 41739500 CPU: 29570.4, 0.0096974/step Wall: 29570.4, 0.0096974/step, 22.2515 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41739500 1849.4667 10498.5153 6826.3541 100.7493 -81583.3211 523.6028 0.0000 0.0000 24319.2527 -37465.3800 309.0522 -61784.6328 -37290.7046 308.7569 -58.8713 -41.8194 350338.0531 2.3278 1.7422 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 122.929 -28.6799 67.6915 -28.6799 -534.522 38.5343 67.6915 38.5343 205.131 GPRESSURE: 41740000 -0.763507 -20.6863 374.803 -46.6589 -396.568 40.4388 -131.117 117.794 203.042 PRESSAVG: 41740000 -7.6121 -1.78548 12.8491 -1.78548 9.7018 89.0676 12.8491 89.0676 20.0688 GPRESSAVG: 41740000 -6.10986 -3.59975 13.2647 -1.04716 9.17706 88.9497 13.6741 88.6649 19.8569 TIMING: 41740000 CPU: 29575.3, 0.00971462/step Wall: 29575.3, 0.00971462/step, 22.2897 hours remaining, 3932.648438 MB of memory 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 1888.5946 10399.6125 6879.0365 94.0020 -81437.9907 514.0340 0.0000 0.0000 24235.3481 -37427.3630 307.9860 -61662.7111 -37247.2890 309.0726 -68.8209 -64.7632 350022.0628 7.3862 7.6414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41740000 LDB: ============= START OF LOAD BALANCING ============== 29578.5 LDB: ============== END OF LOAD BALANCING =============== 29578.5 LDB: =============== DONE WITH MIGRATION ================ 29578.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29578.8 LDB: Largest compute 2464 load 0.044582 is 13.5% of average load 0.331009 LDB: Average compute 0.012478 is 3.8% of average load 0.331009 LDB: TIME 29578.8 LOAD: AVG 0.331009 MAX 0.365077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29578.9 LOAD: AVG 0.331009 MAX 0.365077 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29578.9 LOAD: AVG 0.331009 MAX 0.35053 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29578.9 LDB: =============== DONE WITH MIGRATION ================ 29578.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41740500 -383.086 97.7697 -259.897 97.7697 -223.34 313.779 -259.897 313.779 325.147 GPRESSURE: 41740500 -238.627 303.587 -224.638 -6.78364 -176.633 237.279 -442.068 172.699 206.399 PRESSAVG: 41740500 0.095933 -51.6521 27.0199 -51.6521 -29.8974 62.9507 27.0199 62.9507 22.8161 GPRESSAVG: 41740500 -1.81324 -49.7359 27.3383 -52.005 -29.1786 62.9434 26.4912 64.0289 21.0527 TIMING: 41740500 CPU: 29580.2, 0.00980606/step Wall: 29580.2, 0.00980606/step, 22.4981 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41740500 1885.7563 10540.8864 6841.7422 83.1054 -81684.0348 778.4577 0.0000 0.0000 24455.2951 -37098.7916 310.7811 -61554.0868 -36914.8834 310.1059 -93.7597 -69.6202 350886.9840 -2.3284 -3.3130 PRESSURE: 41741000 -24.563 129.899 213.271 129.899 30.2438 71.9458 213.271 71.9458 -106.19 GPRESSURE: 41741000 112.158 115.342 291.792 137.555 -68.7908 10.236 189.741 -27.2094 -44.7736 PRESSAVG: 41741000 -24.0222 -60.5364 35.9284 -60.5364 -40.4287 41.6662 35.9284 41.6662 -14.8535 GPRESSAVG: 41741000 -24.8303 -59.3698 34.227 -58.933 -41.4183 41.4186 37.335 40.9788 -15.4049 TIMING: 41741000 CPU: 29585, 0.00965312/step Wall: 29585, 0.00965312/step, 22.1459 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41741000 1947.5019 10558.2890 6841.7436 98.3175 -81528.1525 584.0886 0.0000 0.0000 24616.3882 -36881.8238 312.8283 -61498.2119 -36698.5613 310.9168 -33.5030 -0.4688 350700.4642 -26.4348 -27.2178 PRESSURE: 41741500 -572.763 69.21 175.364 69.21 -698.997 69.7573 175.364 69.7573 -201.821 GPRESSURE: 41741500 -478.801 112.945 305.716 167.208 -794.982 -179.842 188.903 173.491 -175.696 PRESSAVG: 41741500 -0.802286 12.2524 -11.4664 12.2524 -0.159762 37.1145 -11.4664 37.1145 -32.3144 GPRESSAVG: 41741500 -0.120284 10.4128 -11.4901 11.8655 0.333035 37.8773 -13.7938 38.6878 -31.4403 TIMING: 41741500 CPU: 29589.9, 0.00971524/step Wall: 29589.9, 0.00971524/step, 22.287 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41741500 1944.4144 10436.1516 6903.5712 91.2310 -81389.3662 519.8259 0.0000 0.0000 24255.2068 -37238.9652 308.2383 -61494.1720 -37067.9334 310.6876 -491.1935 -483.1596 350503.8533 -11.0921 -10.4092 LDB: ============= START OF LOAD BALANCING ============== 29594 LDB: ============== END OF LOAD BALANCING =============== 29594 LDB: =============== DONE WITH MIGRATION ================ 29594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29594.4 LDB: Largest compute 111 load 0.044832 is 13.5% of average load 0.331237 LDB: Average compute 0.012497 is 3.8% of average load 0.331237 LDB: TIME 29594.4 LOAD: AVG 0.331237 MAX 0.359975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29594.4 LOAD: AVG 0.331237 MAX 0.359975 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29594.4 LOAD: AVG 0.331237 MAX 0.350863 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29594.4 LDB: =============== DONE WITH MIGRATION ================ 29594.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41742000 -120.455 131.866 429.72 131.866 288.714 -292.32 429.72 -292.32 -34.3545 GPRESSURE: 41742000 -107.309 31.1151 309.945 164.179 367.912 -388.594 260.253 -122.555 31.2213 PRESSAVG: 41742000 -13.7455 8.2633 3.34415 8.2633 46.7788 7.14547 3.34415 7.14547 17.0969 GPRESSAVG: 41742000 -13.7697 9.30287 3.50321 7.79403 47.6776 6.12872 2.41877 7.98599 18.2987 TIMING: 41742000 CPU: 29594.8, 0.00988292/step Wall: 29594.8, 0.00988293/step, 22.6703 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41742000 1870.7255 10429.4132 6887.0938 94.7885 -81341.9614 525.5118 0.0000 0.0000 24179.6899 -37354.7388 307.2786 -61534.4287 -37175.8773 308.7654 44.6347 97.2747 349254.0337 16.7101 17.4022 PRESSURE: 41742500 205.983 -394.691 -72.2327 -394.691 -658.659 -361.081 -72.2327 -361.081 -151.347 GPRESSURE: 41742500 200.78 -393.327 -63.7499 -298.822 -473.49 -291.299 50.5851 -301.456 -230.569 PRESSAVG: 41742500 50.6231 3.95573 38.2673 3.95573 -12.3713 46.18 38.2673 46.18 -0.614175 GPRESSAVG: 41742500 49.9562 4.17053 37.7161 2.91414 -12.1639 45.3433 37.1159 44.4111 -0.515602 TIMING: 41742500 CPU: 29599.7, 0.00970543/step Wall: 29599.7, 0.00970543/step, 22.2618 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41742500 1968.3756 10430.5581 6856.3115 92.8886 -81382.9071 510.7294 0.0000 0.0000 24361.4278 -37162.6160 309.5882 -61524.0439 -36990.1499 309.7181 -201.3410 -167.7598 349027.4967 12.5459 12.4256 PRESSURE: 41743000 -298.472 -82.6782 532.59 -82.6782 488.346 -206.701 532.59 -206.701 -299.806 GPRESSURE: 41743000 -391.279 31.1783 453.317 -109.821 381.975 -201.969 466.637 -248.861 -94.8809 PRESSAVG: 41743000 -16.6099 -10.6967 24.0245 -10.6967 -2.49417 -55.1782 24.0245 -55.1782 -19.92 GPRESSAVG: 41743000 -16.3474 -10.0224 22.3373 -11.7318 -6.00588 -56.0787 24.1004 -53.6368 -19.5571 TIMING: 41743000 CPU: 29604.5, 0.0097273/step Wall: 29604.5, 0.0097273/step, 22.3107 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41743000 1837.3222 10390.7034 6888.1665 92.1049 -81196.3710 521.3353 0.0000 0.0000 24242.4369 -37224.3018 308.0760 -61466.7388 -37054.3460 309.4637 -36.6441 -34.7281 349575.6148 -13.0080 -13.9701 LDB: ============= START OF LOAD BALANCING ============== 29609.6 LDB: ============== END OF LOAD BALANCING =============== 29609.6 LDB: =============== DONE WITH MIGRATION ================ 29609.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29610 LDB: Largest compute 2466 load 0.044263 is 13.4% of average load 0.329883 LDB: Average compute 0.012492 is 3.8% of average load 0.329883 LDB: TIME 29610 LOAD: AVG 0.329883 MAX 0.350262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29610 LOAD: AVG 0.329883 MAX 0.350262 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29610 LOAD: AVG 0.329883 MAX 0.34881 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29610 LDB: =============== DONE WITH MIGRATION ================ 29610 Info: useSync: 1 useProxySync: 0 PRESSURE: 41743500 458.626 -31.4147 -222.889 -31.4147 -135.11 -206.432 -222.889 -206.432 -252.786 GPRESSURE: 41743500 405.555 -24.9194 -177.304 -144.826 -169.049 -295.241 -146.917 -149.619 -143.307 PRESSAVG: 41743500 16.7095 -3.09874 6.20475 -3.09874 -23.2343 2.59717 6.20475 2.59717 12.9257 GPRESSAVG: 41743500 17.0077 -4.33708 9.06762 -2.87972 -24.6626 1.83374 8.12925 2.811 12.6054 TIMING: 41743500 CPU: 29609.4, 0.00972498/step Wall: 29609.4, 0.00972498/step, 22.304 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41743500 1905.0400 10353.1919 6904.5421 93.9004 -81364.1065 574.5976 0.0000 0.0000 24306.1084 -37226.7261 308.8852 -61532.8345 -37050.9685 308.9248 23.5768 31.0662 349711.5319 2.1336 1.6502 PRESSURE: 41744000 847.024 99.7695 -59.5 99.7695 258.137 67.6807 -59.5 67.6807 135.766 GPRESSURE: 41744000 893.94 -1.71338 193.08 -9.04879 162.718 -7.53771 -165.682 150.742 221.724 PRESSAVG: 41744000 34.6373 1.7112 -1.44007 1.7112 -15.3477 -15.5331 -1.44007 -15.5331 26.8231 GPRESSAVG: 41744000 33.716 1.25931 0.503775 1.55639 -16.4725 -17.406 -1.43484 -16.8112 28.352 TIMING: 41744000 CPU: 29614.3, 0.00973347/step Wall: 29614.3, 0.00973347/step, 22.3221 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41744000 1874.6287 10465.7402 6882.0546 81.5129 -81297.2804 672.5640 0.0000 0.0000 24225.6768 -37095.1033 307.8631 -61320.7802 -36909.1775 310.3235 413.6421 426.1274 349910.9904 15.3709 15.1985 PRESSURE: 41744500 612.617 -129.95 -399.589 -129.95 -128.337 -224.549 -399.589 -224.549 -745.963 GPRESSURE: 41744500 544.538 1.53627 -363.944 -170.513 -310.048 -16.0237 -297.93 -341.802 -474.917 PRESSAVG: 41744500 89.103 -33.7495 77.0909 -33.7495 -95.5029 61.7347 77.0909 61.7347 -25.1081 GPRESSAVG: 41744500 87.4699 -34.3307 76.1411 -32.5452 -94.2649 60.562 77.712 63.0449 -25.2526 TIMING: 41744500 CPU: 29619.1, 0.00968363/step Wall: 29619.1, 0.00968363/step, 22.2065 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41744500 1884.9439 10410.6094 6891.5057 80.8690 -81677.2949 613.1568 0.0000 0.0000 24622.9006 -37173.3095 312.9110 -61796.2101 -36986.7190 309.8069 -87.2278 -80.1424 348894.3286 -10.5027 -10.6825 LDB: ============= START OF LOAD BALANCING ============== 29625.2 LDB: ============== END OF LOAD BALANCING =============== 29625.2 LDB: =============== DONE WITH MIGRATION ================ 29625.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29625.6 LDB: Largest compute 2466 load 0.045536 is 13.8% of average load 0.330402 LDB: Average compute 0.012494 is 3.8% of average load 0.330402 LDB: TIME 29625.6 LOAD: AVG 0.330402 MAX 0.361352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29625.6 LOAD: AVG 0.330402 MAX 0.361352 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29625.6 LOAD: AVG 0.330402 MAX 0.349248 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29625.6 LDB: =============== DONE WITH MIGRATION ================ 29625.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41745000 16.1929 -58.8825 453.698 -58.8825 -333.546 -112.861 453.698 -112.861 230.386 GPRESSURE: 41745000 75.8391 -25.2334 238.65 -149.178 -276.203 -42.3697 364.479 -104.67 155.503 PRESSAVG: 41745000 28.6671 -39.9211 35.79 -39.9211 -23.9877 47.4335 35.79 47.4335 -14.5858 GPRESSAVG: 41745000 28.6361 -39.3569 34.6093 -40.1198 -24.1659 47.3114 37.0023 46.28 -13.5908 TIMING: 41745000 CPU: 29624, 0.00983087/step Wall: 29624, 0.00983087/step, 22.5427 hours remaining, 3932.648438 MB of memory 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 1914.4923 10492.3721 6945.8015 81.7432 -81490.0407 551.1566 0.0000 0.0000 24362.9218 -37141.5531 309.6072 -61504.4749 -36962.7048 310.2917 -28.9888 -14.9535 350016.7357 -3.3021 -3.0402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41745000 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: 41745500 391.337 -182.63 -159.172 -182.63 234.957 320.094 -159.172 320.094 71.8822 GPRESSURE: 41745500 287.397 -226.643 -142.495 -66.0565 226.953 355.614 -41.996 384.403 181.852 PRESSAVG: 41745500 9.30809 -47.535 49.6812 -47.535 -79.2609 40.9127 49.6812 40.9127 -25.2477 GPRESSAVG: 41745500 9.17839 -45.5539 48.7485 -49.3138 -80.6673 38.9724 48.9349 42.9257 -24.5766 TIMING: 41745500 CPU: 29628.9, 0.00975087/step Wall: 29628.9, 0.00975087/step, 22.3579 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41745500 1920.3397 10480.0043 6911.5828 94.0732 -81480.0805 729.1252 0.0000 0.0000 24487.1424 -36857.8128 311.1858 -61344.9552 -36688.5704 310.6106 232.7255 232.0670 350980.3750 -31.7335 -32.0219 PRESSURE: 41746000 422.29 -53.0585 132.32 -53.0585 589.205 -501.772 132.32 -501.772 540.582 GPRESSURE: 41746000 390.544 -173.776 199.521 -131.422 572.461 -368.296 -10.2817 -484.874 642.836 PRESSAVG: 41746000 19.6867 -73.0853 53.0079 -73.0853 -24.0683 -17.3079 53.0079 -17.3079 -4.94692 GPRESSAVG: 41746000 21.0569 -72.1832 54.6416 -73.1005 -24.9702 -15.0094 51.8519 -16.9452 -5.20827 TIMING: 41746000 CPU: 29633.8, 0.00975873/step Wall: 29633.8, 0.00975873/step, 22.3746 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41746000 1870.0108 10477.2277 6953.2414 88.3428 -81557.4299 712.5859 0.0000 0.0000 24548.7713 -36907.2500 311.9690 -61456.0212 -36731.2034 310.7204 517.3590 535.2800 351599.0307 -3.1095 -3.0405 PRESSURE: 41746500 -195.414 40.1075 -150.971 40.1075 790.669 65.221 -150.971 65.221 61.9735 GPRESSURE: 41746500 -34.9119 70.0514 -22.8826 67.9369 540.307 10.8509 -50.096 17.397 163.025 PRESSAVG: 41746500 2.01519 -26.0688 -3.18684 -26.0688 -5.74515 -13.0158 -3.18684 -13.0158 15.8705 GPRESSAVG: 41746500 1.90655 -26.8151 -4.12899 -25.8445 -5.37686 -13.1501 -3.79515 -12.8127 15.1528 TIMING: 41746500 CPU: 29638.6, 0.00966029/step Wall: 29638.6, 0.00966029/step, 22.1476 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41746500 1929.0341 10552.0677 6993.0628 80.3473 -81575.8773 880.6125 0.0000 0.0000 24332.5512 -36808.2016 309.2212 -61140.7528 -36637.4638 310.3835 219.0761 222.8067 350245.5386 4.0469 3.8942 LDB: ============= START OF LOAD BALANCING ============== 29640.8 LDB: ============== END OF LOAD BALANCING =============== 29640.8 LDB: =============== DONE WITH MIGRATION ================ 29640.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29641.2 LDB: Largest compute 2466 load 0.042514 is 12.9% of average load 0.328438 LDB: Average compute 0.012428 is 3.8% of average load 0.328438 LDB: TIME 29641.2 LOAD: AVG 0.328438 MAX 0.359191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29641.2 LOAD: AVG 0.328438 MAX 0.359191 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29641.2 LOAD: AVG 0.328438 MAX 0.347464 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29641.2 LDB: =============== DONE WITH MIGRATION ================ 29641.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41747000 -480.876 223.838 0.875804 223.838 -368.932 -50.9994 0.875804 -50.9994 232.451 GPRESSURE: 41747000 -467.21 194.177 -122.933 63.3149 -268.34 -83.5949 -18.7915 13.3611 186.426 PRESSAVG: 41747000 -21.6001 -34.6664 26.1927 -34.6664 -22.3535 -1.98281 26.1927 -1.98281 13.9992 GPRESSAVG: 41747000 -21.2887 -33.5402 26.8612 -35.9975 -22.0718 -3.35158 25.4135 -3.7343 14.6331 TIMING: 41747000 CPU: 29643.5, 0.00969673/step Wall: 29643.5, 0.00969672/step, 22.2297 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41747000 1958.8810 10467.2839 6922.9279 85.9095 -81200.0205 608.2001 0.0000 0.0000 24463.5852 -36693.2329 310.8864 -61156.8180 -36515.1756 312.0657 -205.7856 -183.0414 350641.1722 -9.9848 -9.5758 PRESSURE: 41747500 -3.70734 -57.0613 -160.252 -57.0613 -393.198 129.807 -160.252 129.807 453.839 GPRESSURE: 41747500 49.1605 97.4553 -384.815 90.7297 -392.199 285.511 -76.4761 86.2837 496.529 PRESSAVG: 41747500 -11.0549 -15.8024 32.6326 -15.8024 10.2963 6.59618 32.6326 6.59618 -1.40936 GPRESSAVG: 41747500 -10.8394 -14.9061 32.009 -14.65 11.018 7.03525 35.3334 5.66402 -0.988705 TIMING: 41747500 CPU: 29648.3, 0.00971725/step Wall: 29648.3, 0.00971725/step, 22.2755 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41747500 1874.0341 10435.8787 6984.5769 90.7173 -81223.6167 527.6527 0.0000 0.0000 24368.3209 -36942.4361 309.6758 -61310.7570 -36777.6345 310.9781 18.9780 51.1636 350650.2544 -0.7226 -0.2700 PRESSURE: 41748000 -182.069 -246.84 6.3064 -246.84 -570.396 -80.3885 6.3064 -80.3885 -622.559 GPRESSURE: 41748000 -395.674 -208.971 -96.017 -321.214 -462.09 -69.6829 -176.564 -159.96 -434.457 PRESSAVG: 41748000 29.1472 -44.3491 -4.07599 -44.3491 25.7951 -29.5866 -4.07599 -29.5866 39.3844 GPRESSAVG: 41748000 29.2235 -43.5891 -3.93261 -45.6912 27.5175 -28.3376 -4.37343 -30.4134 40.1415 TIMING: 41748000 CPU: 29653.2, 0.00974294/step Wall: 29653.2, 0.00974294/step, 22.333 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41748000 1954.5404 10436.4653 6947.7609 91.3712 -81223.8700 404.2001 0.0000 0.0000 24319.8711 -37069.6610 309.0601 -61389.5321 -36894.7037 311.2879 -458.3416 -430.7404 350080.6816 31.4422 32.2941 LDB: ============= START OF LOAD BALANCING ============== 29656.4 LDB: ============== END OF LOAD BALANCING =============== 29656.4 LDB: =============== DONE WITH MIGRATION ================ 29656.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29656.7 LDB: Largest compute 2466 load 0.042923 is 13.0% of average load 0.330591 LDB: Average compute 0.012506 is 3.8% of average load 0.330591 LDB: TIME 29656.7 LOAD: AVG 0.330591 MAX 0.357615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29656.7 LOAD: AVG 0.330591 MAX 0.357615 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29656.8 LOAD: AVG 0.330591 MAX 0.349739 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29656.8 LDB: =============== DONE WITH MIGRATION ================ 29656.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41748500 4.11757 60.3083 109.528 60.3083 -313.543 -116.573 109.528 -116.573 -525.016 GPRESSURE: 41748500 -43.2149 144.56 220.238 140.076 -159.901 -117.94 84.9288 -130.214 -516.721 PRESSAVG: 41748500 60.15 -11.7908 33.4288 -11.7908 -21.4492 -39.8369 33.4288 -39.8369 16.0157 GPRESSAVG: 41748500 59.915 -14.3874 34.9139 -10.8087 -20.4993 -37.5804 32.9056 -40.3209 17.4176 TIMING: 41748500 CPU: 29658.1, 0.00976548/step Wall: 29658.1, 0.00976548/step, 22.3833 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41748500 1919.3856 10435.9241 6987.9991 83.7540 -81289.9044 499.8987 0.0000 0.0000 24290.5694 -37072.3734 308.6877 -61362.9428 -36892.0153 309.8472 -278.1471 -239.9456 350004.4117 18.2388 18.9444 PRESSURE: 41749000 199.959 -148.18 -207.957 -148.18 483.39 172.094 -207.957 172.094 69.6709 GPRESSURE: 41749000 229.192 -190.352 -96.8581 -56.0115 515.146 157.787 -281.632 35.7046 69.2601 PRESSAVG: 41749000 49.2949 -23.8403 35.0486 -23.8403 -67.1029 17.5097 35.0486 17.5097 23.3122 GPRESSAVG: 41749000 48.2026 -23.9494 33.9752 -25.6373 -65.9162 15.1407 35.3261 20.039 22.7187 TIMING: 41749000 CPU: 29663, 0.00978004/step Wall: 29663, 0.00978005/step, 22.4153 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41749000 1905.5806 10505.1923 6865.9574 85.3288 -81559.1564 753.9584 0.0000 0.0000 24381.4297 -37061.7092 309.8424 -61443.1389 -36879.0280 310.4136 251.0065 271.1991 348887.5465 1.8347 1.6684 PRESSURE: 41749500 462.609 -202.913 112.084 -202.913 584.022 165.641 112.084 165.641 498.024 GPRESSURE: 41749500 510.338 42.9973 -49.6025 -199.974 548.941 159.62 185.752 70.6504 599.573 PRESSAVG: 41749500 25.1197 -35.8745 28.6952 -35.8745 -30.0482 25.6597 28.6952 25.6597 29.1166 GPRESSAVG: 41749500 24.1024 -32.7545 31.531 -36.6197 -30.3805 25.9772 29.5108 25.8451 28.7516 TIMING: 41749500 CPU: 29667.8, 0.00967477/step Wall: 29667.8, 0.00967477/step, 22.1727 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41749500 1886.9101 10320.5010 6898.8904 103.8539 -81622.2992 838.8368 0.0000 0.0000 24337.1537 -37236.1533 309.2797 -61573.3070 -37070.9713 310.4390 514.8852 552.9505 349057.0208 8.0627 7.4911 LDB: ============= START OF LOAD BALANCING ============== 29671.9 LDB: ============== END OF LOAD BALANCING =============== 29671.9 LDB: =============== DONE WITH MIGRATION ================ 29671.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29672.3 LDB: Largest compute 78 load 0.042793 is 13.0% of average load 0.329300 LDB: Average compute 0.012422 is 3.8% of average load 0.329300 LDB: TIME 29672.3 LOAD: AVG 0.3293 MAX 0.352519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29672.3 LOAD: AVG 0.3293 MAX 0.352519 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29672.3 LOAD: AVG 0.3293 MAX 0.348242 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29672.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29672.3 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 680.362 -128.682 -57.6195 -128.682 -204.157 -18.7076 -57.6195 -18.7076 365.462 GPRESSURE: 41750000 588.232 -5.29228 93.8735 -241.121 -221.995 121.273 -269.226 17.642 510.827 PRESSAVG: 41750000 10.8188 -36.6412 -24.3143 -36.6412 14.5268 -16.9378 -24.3143 -16.9378 -10.1825 GPRESSAVG: 41750000 10.3594 -38.1984 -25.429 -36.0544 13.5823 -15.729 -22.8158 -15.7055 -10.5486 TIMING: 41750000 CPU: 29672.6, 0.00966234/step Wall: 29672.6, 0.00966234/step, 22.1429 hours remaining, 3932.648438 MB of memory 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 1919.3357 10482.3968 6875.6834 101.0582 -81562.7030 733.1527 0.0000 0.0000 24508.9443 -36942.1320 311.4629 -61451.0762 -36760.9665 310.1866 280.5560 292.3547 351012.6621 5.0544 4.4644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41750000 PRESSURE: 41750500 202.93 -614.316 -383.849 -614.316 26.7898 -221.958 -383.849 -221.958 -178.661 GPRESSURE: 41750500 54.6751 -444.017 -422.357 -497.982 88.3353 -143.325 -214.488 -401.752 -63.6554 PRESSAVG: 41750500 -14.0702 6.09826 32.2124 6.09826 -40.5314 -10.7466 32.2124 -10.7466 -12.999 GPRESSAVG: 41750500 -12.7267 5.80997 31.9632 4.05813 -40.3648 -10.5923 33.5307 -9.63777 -13.1349 TIMING: 41750500 CPU: 29677.4, 0.00957617/step Wall: 29677.4, 0.00957618/step, 21.9441 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41750500 1893.9586 10516.1000 6872.8031 92.9461 -81551.2300 783.3723 0.0000 0.0000 24527.7770 -36864.2728 311.7022 -61392.0498 -36684.6451 311.4579 17.0196 26.4517 350057.7205 -22.5335 -22.0754 PRESSURE: 41751000 193.877 -350.058 -152.898 -350.058 -91.1983 118.306 -152.898 118.306 -675.399 GPRESSURE: 41751000 135.459 -348.749 -32.4805 -453.657 -68.873 304.381 -105.553 213.891 -595.652 PRESSAVG: 41751000 29.9904 -41.6847 22.8614 -41.6847 -40.3931 1.48184 22.8614 1.48184 -18.5398 GPRESSAVG: 41751000 29.1331 -44.0343 22.5433 -41.221 -39.8035 0.0929744 20.8559 0.716297 -18.9962 TIMING: 41751000 CPU: 29682.2, 0.00966055/step Wall: 29682.2, 0.00966055/step, 22.1361 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41751000 1943.6639 10538.3140 6942.9604 87.4357 -81275.6669 579.9682 0.0000 0.0000 24322.0681 -36861.2568 309.0880 -61183.3249 -36685.4930 311.0695 -190.9067 -176.3553 349953.6724 -9.6475 -9.8889 LDB: ============= START OF LOAD BALANCING ============== 29687.3 LDB: ============== END OF LOAD BALANCING =============== 29687.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29687.3 LDB: ============= START OF LOAD BALANCING ============== 29687.7 LDB: Largest compute 111 load 0.044032 is 13.4% of average load 0.329076 LDB: Average compute 0.012451 is 3.8% of average load 0.329076 LDB: TIME 29687.7 LOAD: AVG 0.329076 MAX 0.353844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29687.7 LOAD: AVG 0.329076 MAX 0.353844 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29687.7 LOAD: AVG 0.329076 MAX 0.347834 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29687.7 LDB: =============== DONE WITH MIGRATION ================ 29687.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41751500 67.7162 -165.175 188.141 -165.175 46.5001 -317.597 188.141 -317.597 131.49 GPRESSURE: 41751500 217.254 -21.6944 -4.77326 -56.0823 128.273 -237.934 290.235 -325.205 6.10061 PRESSAVG: 41751500 17.9904 -3.19429 8.50505 -3.19429 15.6417 -8.72932 8.50505 -8.72932 -40.297 GPRESSAVG: 41751500 18.5184 -1.43997 8.67459 -3.77668 17.1511 -9.69523 7.62555 -7.6602 -39.5142 TIMING: 41751500 CPU: 29687.1, 0.0096481/step Wall: 29687.1, 0.0096481/step, 22.1062 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41751500 1933.8559 10538.0427 6911.2953 83.3036 -81584.4134 771.1106 0.0000 0.0000 24515.2606 -36831.5447 311.5431 -61346.8053 -36648.8810 311.7357 81.9020 117.2090 350219.3421 -2.2216 -1.2816 PRESSURE: 41752000 -141.243 -179.071 235.746 -179.071 -367.402 -132.261 235.746 -132.261 -372.645 GPRESSURE: 41752000 -213.418 -200.923 71.7401 -63.8791 -272.923 -183.576 174.202 60.5602 -377.605 PRESSAVG: 41752000 15.5342 -0.799218 9.1056 -0.799218 8.34621 33.2611 9.1056 33.2611 -33.1878 GPRESSAVG: 41752000 16.1603 -1.63706 9.48226 1.06949 8.04362 33.5699 7.5485 31.6947 -32.3621 TIMING: 41752000 CPU: 29691.9, 0.00962041/step Wall: 29691.9, 0.00962041/step, 22.0414 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41752000 1964.7513 10526.5581 6914.1798 93.1515 -80974.0558 353.5634 0.0000 0.0000 24470.6078 -36651.2439 310.9757 -61121.8517 -36469.2329 311.2341 -293.7636 -287.9820 350780.2140 -3.1025 -2.7194 PRESSURE: 41752500 -180.894 -120.839 -362.838 -120.839 -10.3267 46.2789 -362.838 46.2789 -196.774 GPRESSURE: 41752500 -154.494 -283.581 -600.088 -112.31 9.59513 -148.252 -301.61 48.5855 -214.577 PRESSAVG: 41752500 36.2742 -42.7875 -35.7932 -42.7875 -26.526 25.3241 -35.7932 25.3241 20.3902 GPRESSAVG: 41752500 37.7742 -41.9159 -35.9581 -41.1447 -27.4282 26.4836 -33.8414 25.1163 20.2888 TIMING: 41752500 CPU: 29696.7, 0.00965144/step Wall: 29696.7, 0.00965144/step, 22.1112 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41752500 1918.4131 10488.2202 6862.9346 80.1151 -81017.8029 307.9732 0.0000 0.0000 24582.5289 -36777.6179 312.3980 -61360.1468 -36588.7202 311.6822 -129.3315 -119.8253 350715.2028 10.0462 10.2116 LDB: ============= START OF LOAD BALANCING ============== 29702.7 LDB: ============== END OF LOAD BALANCING =============== 29702.7 LDB: =============== DONE WITH MIGRATION ================ 29702.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29703.1 LDB: Largest compute 78 load 0.044550 is 13.5% of average load 0.330206 LDB: Average compute 0.012445 is 3.8% of average load 0.330206 LDB: TIME 29703.1 LOAD: AVG 0.330206 MAX 0.355065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29703.1 LOAD: AVG 0.330206 MAX 0.355065 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29703.1 LOAD: AVG 0.330206 MAX 0.349289 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29703.1 LDB: =============== DONE WITH MIGRATION ================ 29703.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41753000 421.185 176.208 89.2882 176.208 13.0581 -224.72 89.2882 -224.72 685.047 GPRESSURE: 41753000 358.082 184.349 7.41306 179.086 207.762 -156.36 109.1 -160.168 659.366 PRESSAVG: 41753000 -1.5295 -1.58494 52.4825 -1.58494 22.4341 53.9012 52.4825 53.9012 -14.0156 GPRESSAVG: 41753000 -3.09421 0.887295 51.5999 -2.98207 22.7481 53.6822 53.0797 55.0346 -12.4872 TIMING: 41753000 CPU: 29701.5, 0.00965011/step Wall: 29701.5, 0.00965011/step, 22.1068 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41753000 1930.1035 10517.5667 6909.4998 82.5070 -81785.1193 893.6718 0.0000 0.0000 24748.5794 -36703.1911 314.5082 -61451.7705 -36511.8290 311.1384 373.0966 408.4036 348587.0393 2.2963 2.3889 PRESSURE: 41753500 325.275 -186.396 295.098 -186.396 619.961 -128.148 295.098 -128.148 -85.3511 GPRESSURE: 41753500 423.492 -85.0166 400.123 -216.855 404.876 -157.351 260.855 -36.8472 61.0199 PRESSAVG: 41753500 5.3702 22.5422 -18.5857 22.5422 37.8933 -24.1468 -18.5857 -24.1468 -14.5085 GPRESSAVG: 41753500 5.21934 22.8747 -18.0315 23.4095 36.2506 -24.9779 -20.6303 -24.2139 -15.8738 TIMING: 41753500 CPU: 29706.4, 0.0096488/step Wall: 29706.4, 0.0096488/step, 22.1024 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41753500 1915.7761 10615.4363 6905.1816 87.9008 -81193.3587 558.5952 0.0000 0.0000 24560.5601 -36549.9085 312.1188 -61110.4686 -36362.6022 312.0374 286.6284 296.4624 349219.3831 9.5850 8.5321 PRESSURE: 41754000 367.476 -189.824 104.164 -189.824 -430.097 -121.643 104.164 -121.643 -156.993 GPRESSURE: 41754000 360.234 -240.302 77.2147 -50.3877 -403.671 -75.6757 -41.579 5.78718 -72.7834 PRESSAVG: 41754000 -15.4604 6.00107 11.5067 6.00107 16.4943 -27.1127 11.5067 -27.1127 -31.7714 GPRESSAVG: 41754000 -16.5645 2.28435 11.7379 5.63154 17.5437 -28.4459 10.9025 -27.5568 -33.2216 TIMING: 41754000 CPU: 29711.2, 0.00965231/step Wall: 29711.2, 0.00965231/step, 22.1092 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41754000 1901.8885 10615.2743 6842.9120 89.6062 -81076.5060 514.8020 0.0000 0.0000 24617.7347 -36494.2883 312.8454 -61112.0230 -36312.7024 313.2111 -73.2046 -38.7401 351290.2064 -10.2458 -10.7475 PRESSURE: 41754500 103.581 -38.8367 -323.54 -38.8367 113.657 13.6122 -323.54 13.6122 -6.55516 GPRESSURE: 41754500 94.7487 -239.373 -354.986 84.7988 165.492 114.3 -134.889 83.3657 56.7173 PRESSAVG: 41754500 -12.4148 -18.2072 -66.9064 -18.2072 -31.127 -102.606 -66.9064 -102.606 15.2933 GPRESSAVG: 41754500 -13.83 -16.5463 -67.557 -18.2934 -31.2148 -102.545 -68.9827 -101.935 16.7911 TIMING: 41754500 CPU: 29716, 0.00961296/step Wall: 29716, 0.00961296/step, 22.0177 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41754500 1921.6540 10545.8967 6890.8740 80.4927 -81394.9667 728.4112 0.0000 0.0000 24436.8173 -36790.8208 310.5463 -61227.6381 -36620.2112 312.1963 70.2276 105.6526 350579.6770 -9.4162 -9.4179 LDB: ============= START OF LOAD BALANCING ============== 29718.2 LDB: ============== END OF LOAD BALANCING =============== 29718.2 LDB: =============== DONE WITH MIGRATION ================ 29718.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29718.6 LDB: Largest compute 2464 load 0.044814 is 13.5% of average load 0.330896 LDB: Average compute 0.012476 is 3.8% of average load 0.330896 LDB: TIME 29718.6 LOAD: AVG 0.330896 MAX 0.352711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29718.6 LOAD: AVG 0.330896 MAX 0.352711 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29718.6 LOAD: AVG 0.330896 MAX 0.34964 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29718.6 LDB: =============== DONE WITH MIGRATION ================ 29718.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41755000 381.729 -28.6047 -282.65 -28.6047 -252.231 -508.362 -282.65 -508.362 -11.737 GPRESSURE: 41755000 401.782 -40.1564 -169.341 -21.5638 -239.257 -521.08 -166.615 -407.548 -17.1462 PRESSAVG: 41755000 39.9657 -90.2921 25.7417 -90.2921 -21.203 -24.1958 25.7417 -24.1958 -13.7015 GPRESSAVG: 41755000 40.2712 -88.8964 25.1925 -89.4652 -23.9012 -22.1372 28.3273 -24.2897 -12.0751 TIMING: 41755000 CPU: 29720.8, 0.0096594/step Wall: 29720.8, 0.0096594/step, 22.1227 hours remaining, 3932.648438 MB of memory 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 1920.3863 10534.9564 6859.5072 89.6913 -81508.8514 607.1852 0.0000 0.0000 24475.9785 -37021.1464 311.0439 -61497.1250 -36845.7458 310.6887 39.2537 48.4598 350042.5754 1.6871 1.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41755000 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: 41755500 -48.0015 -16.6991 -277.972 -16.6991 -177.262 -413.593 -277.972 -413.593 270.759 GPRESSURE: 41755500 -0.871753 159.43 -386.973 -157.146 -119.562 -455.339 -271.187 -392.902 242.358 PRESSAVG: 41755500 -19.1512 -62.4225 -59.2421 -62.4225 11.8588 -66.5772 -59.2421 -66.5772 11.057 GPRESSAVG: 41755500 -18.3103 -60.9603 -58.7994 -63.1886 12.4676 -67.5957 -59.1228 -66.7255 11.0028 TIMING: 41755500 CPU: 29725.6, 0.00966481/step Wall: 29725.6, 0.00966481/step, 22.1338 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41755500 1890.2274 10500.9817 6896.9368 83.1420 -81361.3438 527.5637 0.0000 0.0000 24605.4340 -36857.0581 312.6891 -61462.4921 -36667.7232 311.4622 15.1652 40.6414 349696.0859 1.2548 1.7201 PRESSURE: 41756000 -618.307 158.054 142.733 158.054 -392.149 -301.254 142.733 -301.254 111.71 GPRESSURE: 41756000 -521.696 116.533 212.089 48.5208 -372.635 -211.746 92.2155 -219.362 42.679 PRESSAVG: 41756000 -17.7541 -54.4566 -11.5183 -54.4566 9.15674 -58.752 -11.5183 -58.752 -14.3816 GPRESSAVG: 41756000 -17.1313 -56.9812 -11.691 -54.6436 8.2789 -57.4876 -12.6745 -59.8311 -14.6178 TIMING: 41756000 CPU: 29730.4, 0.00959741/step Wall: 29730.4, 0.00959742/step, 21.9781 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41756000 1891.6233 10399.5081 6857.6685 97.6753 -81164.6598 417.5655 0.0000 0.0000 24397.7808 -37102.8382 310.0502 -61500.6191 -36924.0505 311.7642 -299.5821 -283.8841 349150.5571 -7.6597 -7.8234 LDB: ============= START OF LOAD BALANCING ============== 29733.6 LDB: ============== END OF LOAD BALANCING =============== 29733.6 LDB: =============== DONE WITH MIGRATION ================ 29733.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29734 LDB: Largest compute 78 load 0.045842 is 13.8% of average load 0.331010 LDB: Average compute 0.012479 is 3.8% of average load 0.331010 LDB: TIME 29734 LOAD: AVG 0.33101 MAX 0.359757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29734 LOAD: AVG 0.33101 MAX 0.359757 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29734 LOAD: AVG 0.33101 MAX 0.350428 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29734 LDB: =============== DONE WITH MIGRATION ================ 29734 Info: useSync: 1 useProxySync: 0 PRESSURE: 41756500 528.251 7.5082 57.2993 7.5082 987.63 291.658 57.2993 291.658 869.287 GPRESSURE: 41756500 724.952 -85.1412 47.9369 -113.704 920.952 227.655 105.298 484.22 736.263 PRESSAVG: 41756500 2.49286 -66.7268 -34.1072 -66.7268 23.2559 0.480361 -34.1072 0.480361 5.30945 GPRESSAVG: 41756500 2.69599 -65.2418 -32.9021 -67.7513 25.1884 0.206474 -33.0339 1.50291 2.98047 TIMING: 41756500 CPU: 29735.3, 0.00972895/step Wall: 29735.3, 0.00972895/step, 22.2779 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41756500 1868.1024 10534.5228 6878.7982 95.7256 -82011.8094 922.7509 0.0000 0.0000 24454.2117 -37257.6979 310.7673 -61711.9096 -37077.9947 309.6678 795.0559 794.0556 349642.8680 10.3528 10.2883 PRESSURE: 41757000 -1.22578 56 -267.253 56 -250.308 40.3669 -267.253 40.3669 737.096 GPRESSURE: 41757000 -79.4226 -61.0692 -426.265 -9.10027 -112.406 -81.5436 -314.207 11.4491 666.323 PRESSAVG: 41757000 -46.9302 -25.3003 -93.4063 -25.3003 14.5351 -45.0397 -93.4063 -45.0397 9.12377 GPRESSAVG: 41757000 -47.282 -25.4551 -93.6784 -24.1848 15.202 -44.0466 -94.9513 -48.3108 9.32763 TIMING: 41757000 CPU: 29740.2, 0.00977831/step Wall: 29740.2, 0.00977831/step, 22.3896 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41757000 1917.7513 10489.4895 6840.2135 95.2542 -81615.5760 671.4724 0.0000 0.0000 24529.5233 -37071.8717 311.7244 -61601.3951 -36881.9458 311.0089 161.8542 158.1649 349808.7512 -7.7571 -7.5841 PRESSURE: 41757500 -42.6001 49.8689 -189.221 49.8689 234.827 -64.3562 -189.221 -64.3562 519.781 GPRESSURE: 41757500 -79.5614 24.015 -53.6104 -29.1095 355.711 102.518 -199.021 -10.6584 496.028 PRESSAVG: 41757500 -41.0807 37.913 -62.0176 37.913 46.5244 17.8631 -62.0176 17.8631 2.60648 GPRESSAVG: 41757500 -40.9379 38.5411 -60.8398 35.2749 46.1368 18.3575 -60.9705 17.0817 2.80515 TIMING: 41757500 CPU: 29745.1, 0.00977/step Wall: 29745.1, 0.00977/step, 22.3692 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41757500 1968.1260 10403.0995 6949.6672 93.0895 -81674.3405 728.5286 0.0000 0.0000 24620.1343 -36911.6954 312.8759 -61531.8298 -36735.4193 310.6482 237.3359 257.3926 348548.6100 2.6834 2.6680 LDB: ============= START OF LOAD BALANCING ============== 29749.3 LDB: ============== END OF LOAD BALANCING =============== 29749.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29749.3 LDB: ============= START OF LOAD BALANCING ============== 29749.6 LDB: Largest compute 78 load 0.047032 is 14.3% of average load 0.328878 LDB: Average compute 0.012452 is 3.8% of average load 0.328878 LDB: TIME 29749.7 LOAD: AVG 0.328878 MAX 0.35706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29749.7 LOAD: AVG 0.328878 MAX 0.35706 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29749.7 LOAD: AVG 0.328878 MAX 0.347443 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29749.7 LDB: =============== DONE WITH MIGRATION ================ 29749.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41758000 -23.2626 -536.062 314.54 -536.062 206.452 41.2527 314.54 41.2527 -357.935 GPRESSURE: 41758000 -36.462 -432.732 216.656 -390.757 249.835 -78.1156 418.455 157.578 -386.814 PRESSAVG: 41758000 -56.1431 36.3412 -39.4708 36.3412 4.19034 15.0231 -39.4708 15.0231 -7.40845 GPRESSAVG: 41758000 -55.1536 36.0895 -39.7837 36.3241 3.95104 15.8786 -41.6017 16.7546 -7.81646 TIMING: 41758000 CPU: 29750, 0.00978685/step Wall: 29750, 0.00978685/step, 22.4065 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41758000 1949.9123 10597.5594 6899.2031 98.9960 -81519.2548 556.2732 0.0000 0.0000 24569.1867 -36848.1241 312.2284 -61417.3107 -36683.2732 311.3939 -58.2487 -57.8134 349841.2339 -19.7871 -19.6730 PRESSURE: 41758500 530.905 128.526 -215.239 128.526 340.819 -397.495 -215.239 -397.495 28.6321 GPRESSURE: 41758500 465.156 131.709 -186.857 -110.856 438.718 -285.427 -134.474 -270.194 4.28634 PRESSAVG: 41758500 -15.1336 21.3816 -17.1637 21.3816 9.99985 -0.637585 -17.1637 -0.637585 -1.0606 GPRESSAVG: 41758500 -16.6903 20.0642 -18.6719 20.3195 8.90804 -1.76968 -17.529 -0.269279 -0.330866 TIMING: 41758500 CPU: 29754.7, 0.00954224/step Wall: 29754.7, 0.00954224/step, 21.8451 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41758500 1914.5101 10400.2546 6942.1646 93.2813 -81443.7001 806.3487 0.0000 0.0000 24325.8763 -36961.2646 309.1364 -61287.1409 -36799.0937 310.2297 300.1188 302.7201 350195.5792 -2.0648 -2.7044 PRESSURE: 41759000 -442.555 33.6988 29.8439 33.6988 472.916 284.204 29.8439 284.204 504.957 GPRESSURE: 41759000 -325.058 52.062 138.297 -145.261 336.616 181.704 -41.9765 423.682 579.639 PRESSAVG: 41759000 -47.9609 66.8051 -35.7839 66.8051 61.6378 -4.97695 -35.7839 -4.97695 8.37958 GPRESSAVG: 41759000 -48.1319 66.7725 -35.9778 66.4252 61.6857 -5.85374 -37.3002 -5.58078 8.85671 TIMING: 41759000 CPU: 29759.5, 0.00954239/step Wall: 29759.5, 0.00954239/step, 21.8441 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41759000 1935.8851 10487.2299 6922.9549 97.7243 -81716.6445 853.8191 0.0000 0.0000 24309.9701 -37109.0611 308.9343 -61419.0312 -36924.7108 310.0306 178.4394 197.0659 349572.9365 7.3521 7.4702 LDB: ============= START OF LOAD BALANCING ============== 29764.6 LDB: ============== END OF LOAD BALANCING =============== 29764.6 LDB: =============== DONE WITH MIGRATION ================ 29764.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29765 LDB: Largest compute 78 load 0.046511 is 14.1% of average load 0.330313 LDB: Average compute 0.012465 is 3.8% of average load 0.330313 LDB: TIME 29765 LOAD: AVG 0.330313 MAX 0.353941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29765 LOAD: AVG 0.330313 MAX 0.353941 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29765 LOAD: AVG 0.330313 MAX 0.348911 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29765 LDB: =============== DONE WITH MIGRATION ================ 29765 Info: useSync: 1 useProxySync: 0 PRESSURE: 41759500 -31.7973 291.179 80.8485 291.179 651.928 87.4928 80.8485 87.4928 525.511 GPRESSURE: 41759500 18.464 249.419 150.944 37.8263 570.577 -99.8828 49.8531 387.963 626.084 PRESSAVG: 41759500 -84.829 -14.2831 -50.0696 -14.2831 40.9418 5.45043 -50.0696 5.45043 -12.5729 GPRESSAVG: 41759500 -85.5709 -11.788 -48.4364 -14.7674 41.9953 6.64481 -49.1912 5.63527 -12.2708 TIMING: 41759500 CPU: 29764.3, 0.00963823/step Wall: 29764.3, 0.00963823/step, 22.0622 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41759500 1906.8605 10417.4219 6859.9991 83.2669 -81515.9150 654.8885 0.0000 0.0000 24482.3916 -37111.0865 311.1254 -61593.4781 -36931.8962 309.7698 381.8807 405.0415 348892.0276 -18.8200 -18.6155 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 131.576 -44.4738 -117.575 -44.4738 519.483 265.57 -117.575 265.57 268.628 GPRESSURE: 41760000 202.301 -28.3524 -187.542 -76.6731 576.208 373.163 -92.4587 123.127 253.43 PRESSAVG: 41760000 -35.2212 10.8722 22.7058 10.8722 3.97157 32.9284 22.7058 32.9284 5.37843 GPRESSAVG: 41760000 -34.5131 11.4837 22.373 8.53468 3.03663 33.2508 23.2241 33.1846 3.62991 TIMING: 41760000 CPU: 29769.1, 0.00956522/step Wall: 29769.1, 0.00956522/step, 21.8937 hours remaining, 3932.648438 MB of memory 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 1872.1180 10461.1898 6897.4335 84.6955 -81213.1967 563.6540 0.0000 0.0000 24449.6122 -36884.4936 310.7089 -61334.1058 -36707.1043 310.6392 306.5623 343.9796 350239.4322 -8.6237 -9.2822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41760000 PRESSURE: 41760500 396.048 122.227 -95.7705 122.227 -180.191 97.3395 -95.7705 97.3395 491.602 GPRESSURE: 41760500 434.244 287.541 -120.688 12.2832 -47.3546 164.519 -112.751 113.177 429.372 PRESSAVG: 41760500 -51.91 -0.999697 27.8772 -0.999697 9.63466 25.2562 27.8772 25.2562 14.7539 GPRESSAVG: 41760500 -51.7579 -2.53836 27.6545 0.440106 12.3674 26.2933 28.0021 25.8177 16.0321 TIMING: 41760500 CPU: 29773.9, 0.00961904/step Wall: 29773.9, 0.00961904/step, 22.0156 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41760500 1901.5235 10494.2942 6840.8558 88.2867 -80918.6475 470.6107 0.0000 0.0000 24502.0367 -36621.0398 311.3751 -61123.0766 -36444.2565 310.9218 235.8194 272.0873 351293.5094 -9.1738 -7.7861 LDB: ============= START OF LOAD BALANCING ============== 29779.9 LDB: ============== END OF LOAD BALANCING =============== 29779.9 LDB: =============== DONE WITH MIGRATION ================ 29779.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29780.3 LDB: Largest compute 78 load 0.044092 is 13.4% of average load 0.329580 LDB: Average compute 0.012412 is 3.8% of average load 0.329580 LDB: TIME 29780.3 LOAD: AVG 0.32958 MAX 0.357945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29780.3 LOAD: AVG 0.32958 MAX 0.357945 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29780.3 LOAD: AVG 0.32958 MAX 0.348757 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29780.3 LDB: =============== DONE WITH MIGRATION ================ 29780.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41761000 -380.816 184.434 -167.508 184.434 -444.807 -453.2 -167.508 -453.2 692.661 GPRESSURE: 41761000 -255.024 1.42842 -69.9646 125.58 -437.277 -397.773 -111.526 -355.68 642.77 PRESSAVG: 41761000 -66.4568 49.7133 9.61882 49.7133 29.135 -9.99555 9.61882 -9.99555 31.8086 GPRESSAVG: 41761000 -66.4771 48.4154 9.10993 49.8025 29.2171 -11.6007 12.5761 -9.6898 32.5433 TIMING: 41761000 CPU: 29778.7, 0.00958832/step Wall: 29778.7, 0.00958832/step, 21.9439 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41761000 1928.4449 10457.5610 6920.8861 99.4822 -81415.3918 839.6148 0.0000 0.0000 24481.5942 -36687.8084 311.1153 -61169.4027 -36510.7005 312.3694 -44.3211 -16.5102 352558.2266 -1.8377 -1.5722 PRESSURE: 41761500 -153.934 -58.1977 -60.7956 -58.1977 -515.362 -72.7482 -60.7956 -72.7482 -103.819 GPRESSURE: 41761500 -188.64 -216.346 -99.428 85.5381 -432.437 -205.424 8.71343 -16.2415 -61.8952 PRESSAVG: 41761500 -64.3691 0.052223 -17.2397 0.052223 74.6223 -7.64236 -17.2397 -7.64236 39.6975 GPRESSAVG: 41761500 -64.9221 -0.494083 -17.6385 -1.22836 75.0886 -6.18602 -19.6361 -10.1393 38.9207 TIMING: 41761500 CPU: 29783.5, 0.00961461/step Wall: 29783.5, 0.00961461/step, 22.0028 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41761500 1856.0642 10497.2283 6929.2647 94.4200 -81306.4911 532.4125 0.0000 0.0000 24454.8722 -36942.2292 310.7757 -61397.1014 -36774.2238 311.4557 -257.7051 -227.6572 350715.1392 16.6502 16.3624 PRESSURE: 41762000 -552.726 13.7461 -181.73 13.7461 -686.514 -130.282 -181.73 -130.282 432.924 GPRESSURE: 41762000 -447.52 -28.3604 -151.15 238.873 -547.694 -59.9414 -193.294 -80.311 300.231 PRESSAVG: 41762000 14.1393 48.961 -2.91986 48.961 38.4624 32.2749 -2.91986 32.2749 6.7953 GPRESSAVG: 41762000 12.708 49.2161 -2.97241 48.4492 36.6216 31.3283 -2.93314 33.4087 5.43234 TIMING: 41762000 CPU: 29788.3, 0.00957758/step Wall: 29788.3, 0.00957759/step, 21.9167 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41762000 1874.9657 10438.2088 6844.2319 90.7556 -81367.5329 538.1190 0.0000 0.0000 24347.6886 -37233.5633 309.4136 -61581.2519 -37040.3044 310.3980 -268.7718 -231.6613 349514.6745 19.7990 18.2540 PRESSURE: 41762500 19.7337 -67.8869 -23.6093 -67.8869 251.476 -17.7445 -23.6093 -17.7445 305.084 GPRESSURE: 41762500 -6.71309 -72.629 1.19907 -55.3268 325.797 -172.275 -8.07911 97.914 374.302 PRESSAVG: 41762500 -11.3931 35.536 -23.2354 35.536 75.5345 -52.1388 -23.2354 -52.1388 -10.2537 GPRESSAVG: 41762500 -11.8158 36.0596 -22.5446 36.7081 75.548 -50.2686 -22.4169 -54.7363 -10.9604 TIMING: 41762500 CPU: 29793.1, 0.00957948/step Wall: 29793.1, 0.00957948/step, 21.9197 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41762500 1942.7003 10426.3830 6933.1443 86.3487 -81963.4947 914.7127 0.0000 0.0000 24286.1095 -37374.0963 308.6310 -61660.2058 -37203.4199 309.1622 192.0978 231.1287 349430.4126 17.9625 17.5906 LDB: ============= START OF LOAD BALANCING ============== 29795.3 LDB: ============== END OF LOAD BALANCING =============== 29795.3 LDB: =============== DONE WITH MIGRATION ================ 29795.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29795.7 LDB: Largest compute 2464 load 0.046154 is 14.0% of average load 0.330274 LDB: Average compute 0.012462 is 3.8% of average load 0.330274 LDB: TIME 29795.7 LOAD: AVG 0.330274 MAX 0.357397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29795.7 LOAD: AVG 0.330274 MAX 0.357397 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29795.7 LOAD: AVG 0.330274 MAX 0.349768 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29795.7 LDB: =============== DONE WITH MIGRATION ================ 29795.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41763000 -380.662 -35.4749 -154.447 -35.4749 -184.891 -117.961 -154.447 -117.961 -199.661 GPRESSURE: 41763000 -345.68 -117.519 -246.964 90.0139 -125.378 -61.8932 -118.311 100.503 -164.746 PRESSAVG: 41763000 20.904 26.9813 -40.4028 26.9813 13.5527 34.1149 -40.4028 34.1149 8.58284 GPRESSAVG: 41763000 22.3797 25.0205 -41.3597 27.4826 11.9666 34.5007 -40.9906 34.0731 8.71013 TIMING: 41763000 CPU: 29797.9, 0.00966045/step Wall: 29797.9, 0.00966045/step, 22.1037 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41763000 1953.8617 10479.3213 6880.0536 113.9669 -81437.5542 438.3326 0.0000 0.0000 24338.8373 -37233.1808 309.3011 -61572.0181 -37052.1961 309.3590 -255.0711 -211.9348 349075.6583 14.3465 14.3522 PRESSURE: 41763500 -358.115 283.829 146.668 283.829 -455.031 -147.989 146.668 -147.989 538.013 GPRESSURE: 41763500 -258.413 222.741 200.175 289.219 -376.918 -61.4429 105.899 -161.164 444.175 PRESSAVG: 41763500 -7.40947 91.791 -26.8841 91.791 0.0715264 37.1937 -26.8841 37.1937 -8.07202 GPRESSAVG: 41763500 -9.43519 90.9258 -27.3475 90.0349 -0.836973 36.5231 -25.7513 34.838 -6.19823 TIMING: 41763500 CPU: 29802.8, 0.00964515/step Wall: 29802.8, 0.00964515/step, 22.0673 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41763500 1891.1317 10281.0697 6920.6396 83.7442 -81439.0524 587.7463 0.0000 0.0000 24414.0194 -37260.7016 310.2565 -61674.7209 -37085.8168 309.6367 -91.7112 -63.7189 349837.9333 -5.1367 -5.4901 PRESSURE: 41764000 274.44 -41.9298 103.997 -41.9298 -20.372 -256.732 103.997 -256.732 55.5596 GPRESSURE: 41764000 48.4778 -143.161 14.3889 -9.33308 117.242 -221.271 89.1683 -355.992 233.881 PRESSAVG: 41764000 -27.5358 47.1425 -19.5996 47.1425 48.0297 -47.0705 -19.5996 -47.0705 -15.557 GPRESSAVG: 41764000 -27.8869 46.033 -18.8201 48.5227 49.3952 -47.2593 -18.8188 -45.0969 -15.1812 TIMING: 41764000 CPU: 29807.6, 0.0095995/step Wall: 29807.6, 0.0095995/step, 21.9615 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41764000 1919.1498 10350.3739 6870.4876 85.7443 -81573.9745 690.1255 0.0000 0.0000 24191.1673 -37466.9261 307.4245 -61658.0934 -37290.4953 308.5459 103.2093 133.2002 349684.0030 1.6457 2.1090 LDB: ============= START OF LOAD BALANCING ============== 29810.7 LDB: ============== END OF LOAD BALANCING =============== 29810.7 LDB: =============== DONE WITH MIGRATION ================ 29810.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29811.1 LDB: Largest compute 78 load 0.043143 is 13.1% of average load 0.330142 LDB: Average compute 0.012447 is 3.8% of average load 0.330142 LDB: TIME 29811.1 LOAD: AVG 0.330142 MAX 0.355535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29811.1 LOAD: AVG 0.330142 MAX 0.355535 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29811.1 LOAD: AVG 0.330142 MAX 0.349261 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29811.1 LDB: =============== DONE WITH MIGRATION ================ 29811.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41764500 -334.119 -16.3254 -300.04 -16.3254 -636.194 384.564 -300.04 384.564 146.126 GPRESSURE: 41764500 -248.733 -37.781 -389.075 2.19592 -589.885 274.15 -220.19 430.253 92.0057 PRESSAVG: 41764500 20.5971 45.2508 -45.124 45.2508 31.0911 -3.20743 -45.124 -3.20743 47.7456 GPRESSAVG: 41764500 21.0291 47.1767 -44.0765 43.6627 30.8614 -1.79517 -46.8247 -3.35865 47.5624 TIMING: 41764500 CPU: 29812.4, 0.0096415/step Wall: 29812.4, 0.0096415/step, 22.0563 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41764500 1903.8655 10411.9367 6923.5929 92.1670 -81468.6754 564.2886 0.0000 0.0000 24157.4574 -37415.3675 306.9961 -61572.8248 -37235.6132 308.2179 -274.7289 -248.8709 349327.9788 33.1446 33.1510 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 -380.929 -26.2577 259.888 -26.2577 -186.293 177.51 259.888 177.51 60.3737 GPRESSURE: 41765000 -268.967 -221.119 380.898 -303.223 -165.243 262.626 374.909 348.23 -70.6766 PRESSAVG: 41765000 30.9945 -24.257 -37.1227 -24.257 -67.969 84.7811 -37.1227 84.7811 -19.9452 GPRESSAVG: 41765000 31.9856 -22.7573 -36.5539 -23.479 -67.4695 83.838 -35.5358 85.4001 -20.3371 TIMING: 41765000 CPU: 29817.2, 0.00959179/step Wall: 29817.2, 0.00959179/step, 21.9412 hours remaining, 3932.648438 MB of memory 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 1870.7961 10208.3803 6933.3361 92.1396 -81596.3225 550.2769 0.0000 0.0000 24178.2339 -37763.1596 307.2601 -61941.3935 -37586.5028 307.2209 -168.9495 -168.2958 348328.7936 -18.9732 -18.6070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41765000 PRESSURE: 41765500 122.86 -54.062 -221.356 -54.062 282.771 5.57336 -221.356 5.57336 10.4514 GPRESSURE: 41765500 218.975 -0.741511 -186.122 -222.905 248.065 11.3857 -207.843 -50.6051 14.5165 PRESSAVG: 41765500 24.9375 -0.109059 -9.90329 -0.109059 21.9885 27.4517 -9.90329 27.4517 -33.6137 GPRESSAVG: 41765500 25.2609 0.499338 -10.6878 2.3212 19.5714 27.3843 -9.87451 27.5125 -30.8274 TIMING: 41765500 CPU: 29822.1, 0.00983551/step Wall: 29822.1, 0.00983551/step, 22.4974 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41765500 1883.7345 10404.4769 6884.2136 98.2287 -81650.3641 701.5517 0.0000 0.0000 24204.6083 -37473.5504 307.5953 -61678.1587 -37309.0510 309.1045 138.6943 160.5190 350173.7341 4.4374 4.6683 LDB: ============= START OF LOAD BALANCING ============== 29826.2 LDB: ============== END OF LOAD BALANCING =============== 29826.2 LDB: =============== DONE WITH MIGRATION ================ 29826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29826.6 LDB: Largest compute 78 load 0.045736 is 13.9% of average load 0.329522 LDB: Average compute 0.012467 is 3.8% of average load 0.329522 LDB: TIME 29826.6 LOAD: AVG 0.329522 MAX 0.359305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29826.6 LOAD: AVG 0.329522 MAX 0.359305 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29826.6 LOAD: AVG 0.329522 MAX 0.348783 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29826.6 LDB: =============== DONE WITH MIGRATION ================ 29826.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41766000 374.766 -106.915 266.69 -106.915 -8.31389 -142.885 266.69 -142.885 122.954 GPRESSURE: 41766000 377.75 5.4769 249.054 -110.763 -86.8815 -86.9572 381.86 -138.861 160.939 PRESSAVG: 41766000 17.6102 -5.95729 -21.8424 -5.95729 49.1482 -16.498 -21.8424 -16.498 13.9215 GPRESSAVG: 41766000 15.049 -6.18625 -22.4872 -7.62331 49.185 -18.0838 -21.5331 -18.2544 12.9249 TIMING: 41766000 CPU: 29826.9, 0.00961146/step Wall: 29826.9, 0.00961146/step, 21.9835 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41766000 1849.9624 10511.6917 6961.9036 100.9170 -81587.0648 618.0703 0.0000 0.0000 24219.6093 -37324.9104 307.7859 -61544.5197 -37145.2482 308.5814 163.1356 150.6026 349729.5726 26.8933 25.7196 PRESSURE: 41766500 -109.749 258.26 147.028 258.26 -106.197 119.307 147.028 119.307 -39.7474 GPRESSURE: 41766500 34.1692 183.969 190.757 56.3925 -70.0939 113.182 66.1341 60.3511 -106.804 PRESSAVG: 41766500 -5.47173 7.10774 4.60308 7.10774 -22.5403 2.15034 4.60308 2.15034 21.1702 GPRESSAVG: 41766500 -4.27533 7.18578 4.93887 7.91866 -21.3666 0.876488 2.47609 2.80529 20.6172 TIMING: 41766500 CPU: 29831.7, 0.00959995/step Wall: 29831.7, 0.00959995/step, 21.9559 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41766500 1904.5953 10315.2757 6919.0637 90.6241 -81371.2213 533.9052 0.0000 0.0000 24364.9400 -37242.8171 309.6328 -61607.7572 -37063.2007 309.4050 -85.2313 -47.5761 350882.2749 -2.2806 -1.6749 PRESSURE: 41767000 -165.706 360 -310.006 360 -834.782 -270.734 -310.006 -270.734 158.495 GPRESSURE: 41767000 -87.8709 205.934 -213.185 323.371 -745.902 -338.809 -293.093 -345.363 77.0126 PRESSAVG: 41767000 -16.1176 -6.96977 -58.3018 -6.96977 11.9293 37.6282 -58.3018 37.6282 11.0179 GPRESSAVG: 41767000 -15.2639 -8.56611 -59.496 -7.62365 12.5808 37.7064 -58.46 35.6368 9.51658 TIMING: 41767000 CPU: 29836.5, 0.00957882/step Wall: 29836.5, 0.00957882/step, 21.9062 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41767000 1932.6388 10499.2790 6927.5190 90.0876 -81121.4257 450.3694 0.0000 0.0000 24545.1386 -36676.3933 311.9228 -61221.5319 -36495.7160 310.7182 -280.6647 -252.2534 350925.6557 2.2765 2.2778 LDB: ============= START OF LOAD BALANCING ============== 29841.6 LDB: ============== END OF LOAD BALANCING =============== 29841.6 LDB: =============== DONE WITH MIGRATION ================ 29841.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29842 LDB: Largest compute 78 load 0.044967 is 13.6% of average load 0.329953 LDB: Average compute 0.012450 is 3.8% of average load 0.329953 LDB: TIME 29842 LOAD: AVG 0.329953 MAX 0.36431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29842 LOAD: AVG 0.329953 MAX 0.36431 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29842 LOAD: AVG 0.329953 MAX 0.34905 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29842 LDB: =============== DONE WITH MIGRATION ================ 29842 Info: useSync: 1 useProxySync: 0 PRESSURE: 41767500 -164.514 151.328 -246.733 151.328 -91.0104 223.508 -246.733 223.508 -178.583 GPRESSURE: 41767500 -245.463 85.7767 -387.151 109.298 -62.0751 312.985 -299.167 116.265 -90.4739 PRESSAVG: 41767500 -45.1848 41.0243 -15.0647 41.0243 -14.1371 -31.2836 -15.0647 -31.2836 5.27254 GPRESSAVG: 41767500 -44.9811 40.7287 -14.4328 41.0808 -14.2094 -31.2584 -15.0982 -30.9135 5.8801 TIMING: 41767500 CPU: 29841.3, 0.00963003/step Wall: 29841.3, 0.00963003/step, 22.022 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41767500 1877.7911 10345.9452 6979.9892 92.8554 -81267.0927 665.2044 0.0000 0.0000 24226.5053 -37078.8021 307.8736 -61305.3074 -36900.9946 310.7608 -144.7025 -132.6706 351228.1418 -18.0165 -17.7701 PRESSURE: 41768000 -241.862 117.56 335.282 117.56 -714.456 336.803 335.282 336.803 -357.164 GPRESSURE: 41768000 -255.268 54.4021 233.465 118.02 -656.823 331.161 89.1183 224.343 -348.752 PRESSAVG: 41768000 39.079 77.9813 -18.2955 77.9813 13.8992 -27.7526 -18.2955 -27.7526 16.7322 GPRESSAVG: 41768000 38.3779 78.2483 -19.8604 77.1754 14.4209 -28.01 -18.368 -25.7831 17.0577 TIMING: 41768000 CPU: 29846.1, 0.00955938/step Wall: 29846.1, 0.00955938/step, 21.8591 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41768000 1875.2491 10345.2226 6876.2207 81.1959 -81311.9967 589.3957 0.0000 0.0000 24651.3623 -36893.3504 313.2727 -61544.7127 -36713.7686 310.5204 -437.8274 -420.2810 351305.4533 23.2368 23.2855 PRESSURE: 41768500 216.579 260.88 18.966 260.88 -322.017 2.18546 18.966 2.18546 -172.935 GPRESSURE: 41768500 105.439 432.936 61.8497 376.381 -161.822 35.5124 119.577 29.0716 -227.662 PRESSAVG: 41768500 25.4147 59.0572 -21.667 59.0572 -0.243635 2.67929 -21.667 2.67929 -25.3048 GPRESSAVG: 41768500 26.2443 59.3132 -21.5069 59.8283 -0.319026 4.63488 -19.5409 1.35248 -26.9624 TIMING: 41768500 CPU: 29850.9, 0.00960595/step Wall: 29850.9, 0.00960595/step, 21.9643 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41768500 1910.9387 10429.6872 6883.5905 85.4216 -81381.5717 565.9943 0.0000 0.0000 24312.5203 -37193.4192 308.9667 -61505.9395 -37016.8466 310.7778 -92.7910 -94.6817 350612.0501 -0.0446 -0.3457 LDB: ============= START OF LOAD BALANCING ============== 29856.9 LDB: ============== END OF LOAD BALANCING =============== 29856.9 LDB: =============== DONE WITH MIGRATION ================ 29856.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29857.3 LDB: Largest compute 78 load 0.044740 is 13.5% of average load 0.330509 LDB: Average compute 0.012449 is 3.8% of average load 0.330509 LDB: TIME 29857.3 LOAD: AVG 0.330509 MAX 0.354766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29857.3 LOAD: AVG 0.330509 MAX 0.354766 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29857.3 LOAD: AVG 0.330509 MAX 0.349125 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29857.3 LDB: =============== DONE WITH MIGRATION ================ 29857.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41769000 -351.93 -92.1824 377.354 -92.1824 -481.786 8.28911 377.354 8.28911 547.93 GPRESSURE: 41769000 -171.196 -21.4519 496.579 -130.638 -380.421 -2.57006 507.143 -17.8507 345.49 PRESSAVG: 41769000 -65.5538 6.45797 -24.2377 6.45797 -10.6691 8.23544 -24.2377 8.23544 48.9527 GPRESSAVG: 41769000 -64.9555 8.40482 -24.3244 7.32614 -9.32778 8.39568 -24.4729 10.4693 48.0322 TIMING: 41769000 CPU: 29855.7, 0.00962356/step Wall: 29855.7, 0.00962356/step, 22.0032 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41769000 1923.8459 10483.3189 6865.5094 105.0196 -81565.6396 769.5735 0.0000 0.0000 24596.5555 -36821.8168 312.5762 -61418.3723 -36645.7858 310.4975 -95.2622 -68.7089 350051.9805 -9.0901 -8.7504 PRESSURE: 41769500 70.1575 25.1679 245.988 25.1679 157.847 272.945 245.988 272.945 85.6077 GPRESSURE: 41769500 131.775 39.4415 241.563 -53.904 171.438 236.059 391.109 400.91 87.8659 PRESSAVG: 41769500 -40.4091 42.0422 31.6607 42.0422 43.4077 47.8099 31.6607 47.8099 29.0533 GPRESSAVG: 41769500 -40.9751 41.2071 31.1458 41.119 44.8471 48.8717 31.3284 45.8754 27.9058 TIMING: 41769500 CPU: 29860.5, 0.00964787/step Wall: 29860.5, 0.00964787/step, 22.0574 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41769500 1894.4243 10462.2538 6824.7745 83.0892 -81321.0193 663.7364 0.0000 0.0000 24301.2887 -37091.4523 308.8239 -61392.7410 -36919.7452 311.0326 104.5374 130.3596 351782.2736 10.6840 10.5926 WRITING COORDINATES TO DCD FILE AT STEP 41770000 WRITING COORDINATES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41770000 167.372 264.944 -215.452 264.944 -97.918 344.055 -215.452 344.055 -227.778 GPRESSURE: 41770000 270.674 165.27 -160.077 72.9387 -72.6874 370.459 -61.4349 268.849 -281.505 PRESSAVG: 41770000 2.85799 10.0335 19.1086 10.0335 -23.0803 -1.45488 19.1086 -1.45488 11.9439 GPRESSAVG: 41770000 3.4623 9.95 20.3275 9.38888 -22.1253 -3.75634 17.5858 -0.585535 11.5699 TIMING: 41770000 CPU: 29865.4, 0.00972815/step Wall: 29865.4, 0.00972816/step, 22.2396 hours remaining, 3932.648438 MB of memory 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 1953.2928 10428.3097 6864.0109 98.3508 -81549.9575 761.2795 0.0000 0.0000 24358.5485 -37086.1653 309.5516 -61444.7139 -36904.8571 310.5418 -52.7745 -27.8395 350668.2042 -2.7594 -2.3644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41770000 WRITING VELOCITIES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41770500 258.001 99.6864 -24.7354 99.6864 -36.9324 362.371 -24.7354 362.371 1179.08 GPRESSURE: 41770500 314.195 134.797 -66.2289 135.775 86.546 328.709 -124.641 426.557 1117.68 PRESSAVG: 41770500 22.7258 -27.5882 -27.2898 -27.5882 -68.1055 -24.9323 -27.2898 -24.9323 3.72185 GPRESSAVG: 41770500 21.7017 -28.2243 -26.954 -27.0405 -68.0826 -23.9585 -27.5125 -25.4449 4.53434 TIMING: 41770500 CPU: 29870.2, 0.00967806/step Wall: 29870.2, 0.00967806/step, 22.1238 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41770500 1848.1734 10459.8888 6883.0065 89.7673 -81637.8208 772.2400 0.0000 0.0000 24430.0297 -37154.7151 310.4600 -61584.7447 -36974.4906 310.1557 466.7162 506.1406 350342.9085 -13.8859 -13.9488 LDB: ============= START OF LOAD BALANCING ============== 29872.4 LDB: ============== END OF LOAD BALANCING =============== 29872.4 LDB: =============== DONE WITH MIGRATION ================ 29872.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29872.8 LDB: Largest compute 78 load 0.044812 is 13.6% of average load 0.329953 LDB: Average compute 0.012433 is 3.8% of average load 0.329953 LDB: TIME 29872.8 LOAD: AVG 0.329953 MAX 0.353488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29872.8 LOAD: AVG 0.329953 MAX 0.353488 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29872.8 LOAD: AVG 0.329953 MAX 0.349442 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29872.8 LDB: =============== DONE WITH MIGRATION ================ 29872.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41771000 -423.399 72.7187 -92.1146 72.7187 -239.989 67.7594 -92.1146 67.7594 450.122 GPRESSURE: 41771000 -355.882 104.49 87.2572 150.719 -84.7835 -32.1661 -144.917 63.0091 254.474 PRESSAVG: 41771000 4.33308 19.0831 0.774827 19.0831 -36.2131 -2.8621 0.774827 -2.8621 1.99344 GPRESSAVG: 41771000 1.07596 19.6968 1.00924 20.2959 -36.3071 -2.73119 1.97395 -2.05396 2.66997 TIMING: 41771000 CPU: 29875.1, 0.00965817/step Wall: 29875.1, 0.00965817/step, 22.077 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41771000 1860.7669 10465.1985 6877.8845 84.0770 -81363.9033 563.0682 0.0000 0.0000 24555.2898 -36957.6183 312.0518 -61512.9082 -36781.8289 310.8714 -71.0888 -62.0637 350138.9631 -9.9622 -10.8537 PRESSURE: 41771500 -299.111 230.276 62.8078 230.276 -278.321 -10.4823 62.8078 -10.4823 -266.338 GPRESSURE: 41771500 -372.061 420.614 100.497 202.673 -331.113 55.4623 -73.6939 -17.2069 -140.159 PRESSAVG: 41771500 1.1782 39.5489 -11.848 39.5489 -38.7049 18.9392 -11.848 18.9392 12.4077 GPRESSAVG: 41771500 1.78971 43.1691 -10.7199 38.7243 -40.1149 20.0388 -12.8958 19.3366 11.9679 TIMING: 41771500 CPU: 29879.9, 0.00963017/step Wall: 29879.9, 0.00963017/step, 22.0116 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41771500 1903.4634 10380.1120 6876.9152 84.9602 -81378.5586 467.2229 0.0000 0.0000 24508.4034 -37157.4814 311.4560 -61665.8848 -36977.7341 310.3492 -281.2565 -281.1109 349202.8240 -8.3730 -8.7858 PRESSURE: 41772000 -73.4599 -192.841 117.509 -192.841 -459.704 -338.417 117.509 -338.417 109.839 GPRESSURE: 41772000 42.3322 -115.095 197.288 -199.334 -436.798 -266.143 -10.9788 -241.758 26.5822 PRESSAVG: 41772000 45.3363 2.9302 -28.1715 2.9302 7.23721 -6.24315 -28.1715 -6.24315 4.03691 GPRESSAVG: 41772000 44.6411 3.4498 -28.8199 5.22688 5.84328 -5.32838 -27.9897 -5.56403 4.65751 TIMING: 41772000 CPU: 29884.7, 0.00969482/step Wall: 29884.7, 0.00969482/step, 22.1581 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41772000 1913.6664 10508.8026 6843.9459 93.8191 -81093.8164 423.4183 0.0000 0.0000 24389.2391 -36920.9251 309.9416 -61310.1642 -36739.6170 310.9542 -141.1084 -122.6280 349817.5711 18.8701 18.3806 LDB: ============= START OF LOAD BALANCING ============== 29887.9 LDB: ============== END OF LOAD BALANCING =============== 29887.9 LDB: =============== DONE WITH MIGRATION ================ 29887.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29888.3 LDB: Largest compute 78 load 0.046657 is 14.1% of average load 0.330468 LDB: Average compute 0.012449 is 3.8% of average load 0.330468 LDB: TIME 29888.3 LOAD: AVG 0.330468 MAX 0.354299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29888.3 LOAD: AVG 0.330468 MAX 0.354299 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29888.3 LOAD: AVG 0.330468 MAX 0.349211 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29888.3 LDB: =============== DONE WITH MIGRATION ================ 29888.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41772500 136.224 54.7894 494.454 54.7894 -358.22 -250.456 494.454 -250.456 -412.697 GPRESSURE: 41772500 86.9353 240.892 396.668 139.142 -359.311 -342.139 540.314 -234.508 -326.622 PRESSAVG: 41772500 -13.3847 22.4359 -48.2991 22.4359 38.1837 13.0197 -48.2991 13.0197 -2.23437 GPRESSAVG: 41772500 -12.3561 23.4709 -48.8391 22.3471 38.3056 12.8457 -48.7315 10.9321 -2.9689 TIMING: 41772500 CPU: 29889.5, 0.00963956/step Wall: 29889.5, 0.00963956/step, 22.0304 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41772500 1907.3428 10424.5335 6821.5003 92.4892 -81374.5265 597.3207 0.0000 0.0000 24330.1379 -37201.2020 309.1906 -61531.3399 -37031.4954 310.9606 -211.5645 -199.6658 350622.9279 7.5215 7.6602 PRESSURE: 41773000 -492.209 485.988 425.785 485.988 -353.219 229.908 425.785 229.908 -629.079 GPRESSURE: 41773000 -572.408 442.978 240.319 571.789 -368.008 151.119 470.098 262.528 -472.946 PRESSAVG: 41773000 68.6397 59.1967 26.5177 59.1967 -70.5711 36.5182 26.5177 36.5182 -22.1069 GPRESSAVG: 41773000 68.8701 58.9695 26.3822 61.1564 -68.1462 35.9761 25.5793 38.1305 -23.4632 TIMING: 41773000 CPU: 29894.4, 0.00965505/step Wall: 29894.4, 0.00965505/step, 22.0645 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41773000 1941.2936 10389.9998 6867.7728 94.5278 -81269.0599 575.5738 0.0000 0.0000 24359.6816 -37040.2105 309.5660 -61399.8921 -36871.1480 309.6857 -491.5026 -471.1205 351181.1300 -8.0128 -7.5798 PRESSURE: 41773500 -73.3272 -335.559 151.255 -335.559 -658.533 -202.383 151.255 -202.383 -40.685 GPRESSURE: 41773500 -75.1506 -158.038 162.5 -337.864 -511.674 -132.196 33.9992 27.1665 -117.467 PRESSAVG: 41773500 34.7093 10.9253 -11.4499 10.9253 1.70804 -23.8892 -11.4499 -23.8892 -23.8626 GPRESSAVG: 41773500 34.9705 10.7443 -12.8603 10.6501 2.08671 -22.8088 -8.15707 -22.8209 -22.4355 TIMING: 41773500 CPU: 29899.2, 0.00964944/step Wall: 29899.2, 0.00964944/step, 22.0503 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41773500 1797.8564 10444.2805 6867.2633 83.5030 -81270.3246 464.7712 0.0000 0.0000 24270.4253 -37342.2250 308.4317 -61612.6503 -37171.4792 309.0774 -257.5150 -234.7637 350146.2803 4.1849 4.8739 LDB: ============= START OF LOAD BALANCING ============== 29903.3 LDB: ============== END OF LOAD BALANCING =============== 29903.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29903.3 LDB: ============= START OF LOAD BALANCING ============== 29903.7 LDB: Largest compute 78 load 0.047203 is 14.3% of average load 0.330971 LDB: Average compute 0.012446 is 3.8% of average load 0.330971 LDB: TIME 29903.7 LOAD: AVG 0.330971 MAX 0.35626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29903.7 LOAD: AVG 0.330971 MAX 0.35626 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29903.7 LOAD: AVG 0.330971 MAX 0.350574 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29903.7 LDB: =============== DONE WITH MIGRATION ================ 29903.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41774000 -293.456 -333.647 96.105 -333.647 137.9 65.0769 96.105 65.0769 288.703 GPRESSURE: 41774000 -333.801 -270.225 86.9638 -102.546 236.844 182.691 31.2874 267.488 256.751 PRESSAVG: 41774000 -12.7801 -68.8186 -24.0462 -68.8186 16.3386 -43.2883 -24.0462 -43.2883 -8.84956 GPRESSAVG: 41774000 -13.5174 -69.3037 -22.7706 -69.5918 15.1116 -44.0378 -26.0186 -42.1838 -8.33874 TIMING: 41774000 CPU: 29904, 0.00971512/step Wall: 29904, 0.00971512/step, 22.1991 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41774000 1889.4928 10350.7813 6844.7602 92.8213 -81458.6703 731.6744 0.0000 0.0000 24529.6029 -37019.5373 311.7254 -61549.1403 -36842.4925 309.6356 44.3825 53.2648 350226.7268 -1.7637 -2.2482 PRESSURE: 41774500 -1251.42 93.148 -161.81 93.148 -12.6249 248.161 -161.81 248.161 -185.445 GPRESSURE: 41774500 -1102.36 53.2134 -260.711 -124.401 -13.3649 213.847 -68.8079 17.4621 -237.332 PRESSAVG: 41774500 23.2783 -69.4555 -61.7637 -69.4555 -20.88 -37.7125 -61.7637 -37.7125 9.84405 GPRESSAVG: 41774500 26.0599 -71.506 -61.2737 -69.7648 -19.4264 -36.713 -60.4087 -35.8101 8.32587 TIMING: 41774500 CPU: 29908.9, 0.00971415/step Wall: 29908.9, 0.00971415/step, 22.1955 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41774500 1896.5113 10430.0770 6942.8901 92.4267 -81199.2907 516.7186 0.0000 0.0000 24167.3803 -37153.2868 307.1222 -61320.6671 -36985.3914 309.9965 -483.1641 -451.0177 349635.8448 4.0808 4.9865 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 131.149 -27.6822 369.354 -27.6822 170.727 141.72 369.354 141.72 453.643 GPRESSURE: 41775000 305.326 110.063 278.915 -13.6596 6.80883 182.409 227.604 24.7362 487.939 PRESSAVG: 41775000 4.39868 -1.33181 -3.9511 -1.33181 1.21174 3.2314 -3.9511 3.2314 31.4145 GPRESSAVG: 41775000 3.50241 1.40013 -3.77581 -1.17286 0.809999 4.10186 -5.14035 1.77655 33.2449 TIMING: 41775000 CPU: 29913.8, 0.00969941/step Wall: 29913.8, 0.00969941/step, 22.1605 hours remaining, 3932.648438 MB of memory 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 1906.9422 10360.0869 6878.0886 92.8554 -81471.6960 667.3494 0.0000 0.0000 24457.6394 -37108.7341 310.8109 -61566.3735 -36928.5066 309.6939 251.8395 266.6911 349701.7213 12.3416 12.5191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41775000 LDB: ============= START OF LOAD BALANCING ============== 29918.9 LDB: ============== END OF LOAD BALANCING =============== 29918.9 LDB: =============== DONE WITH MIGRATION ================ 29918.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29919.3 LDB: Largest compute 78 load 0.046253 is 13.9% of average load 0.331973 LDB: Average compute 0.012455 is 3.8% of average load 0.331973 LDB: TIME 29919.3 LOAD: AVG 0.331973 MAX 0.363077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29919.3 LOAD: AVG 0.331973 MAX 0.363077 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29919.3 LOAD: AVG 0.331973 MAX 0.349539 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29919.3 LDB: =============== DONE WITH MIGRATION ================ 29919.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41775500 82.5433 110.504 -55.3732 110.504 -136.708 -315.439 -55.3732 -315.439 -127.749 GPRESSURE: 41775500 179.059 190.604 21.3993 -55.2372 -175.478 -227.775 126.45 -249.406 -138.908 PRESSAVG: 41775500 -68.0824 1.95359 66.9534 1.95359 17.3118 30.3193 66.9534 30.3193 15.0942 GPRESSAVG: 41775500 -67.3336 3.10756 68.7558 1.01329 18.0846 30.0438 67.9389 29.0605 14.2331 TIMING: 41775500 CPU: 29918.6, 0.00974255/step Wall: 29918.6, 0.00974255/step, 22.2577 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41775500 1957.2458 10437.2086 6843.1153 83.6563 -81656.8042 784.2104 0.0000 0.0000 24488.4900 -37062.8778 311.2029 -61551.3678 -36888.6529 310.2458 -60.6380 -45.1089 350524.5467 -11.8922 -11.6720 PRESSURE: 41776000 237.853 -19.2008 -266.261 -19.2008 374.09 210.245 -266.261 210.245 287.657 GPRESSURE: 41776000 317.781 -68.1235 -166.036 -227.675 295.536 250.894 -207.009 337.906 367.233 PRESSAVG: 41776000 12.4684 -21.8372 -0.343459 -21.8372 54.8309 74.529 -0.343459 74.529 18.6745 GPRESSAVG: 41776000 10.7432 -22.3541 -1.13591 -21.1807 54.867 74.0712 -1.99743 76.8279 19.9494 TIMING: 41776000 CPU: 29923.5, 0.00969328/step Wall: 29923.5, 0.00969328/step, 22.1438 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41776000 1890.3955 10293.6644 6862.0741 90.2349 -81438.4947 698.3430 0.0000 0.0000 24477.4571 -37126.3257 311.0627 -61603.7828 -36942.5980 310.1495 299.8664 326.8499 350835.0662 28.6579 28.5199 PRESSURE: 41776500 -445.128 433.478 57.9954 433.478 -148.471 -443.174 57.9954 -443.174 -220.637 GPRESSURE: 41776500 -185.899 430.504 203.067 251.276 -237.473 -437.242 -75.9626 -401.928 -313.204 PRESSAVG: 41776500 -17.8438 5.79135 1.52234 5.79135 0.846111 1.8201 1.52234 1.8201 16.6089 GPRESSAVG: 41776500 -16.6575 4.50824 0.369449 5.6398 1.57347 1.69338 4.4379 3.37718 14.8099 TIMING: 41776500 CPU: 29928.3, 0.00963801/step Wall: 29928.3, 0.00963801/step, 22.0162 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41776500 1973.6576 10432.9319 6890.1748 78.4715 -81653.2275 704.0500 0.0000 0.0000 24441.6504 -37132.2913 310.6077 -61573.9417 -36947.7237 310.0269 -271.4118 -245.5253 349955.1060 -0.1296 -0.0914 LDB: ============= START OF LOAD BALANCING ============== 29934.3 LDB: ============== END OF LOAD BALANCING =============== 29934.3 LDB: =============== DONE WITH MIGRATION ================ 29934.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29934.7 LDB: Largest compute 78 load 0.043912 is 13.2% of average load 0.331950 LDB: Average compute 0.012455 is 3.8% of average load 0.331950 LDB: TIME 29934.7 LOAD: AVG 0.33195 MAX 0.363473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29934.7 LOAD: AVG 0.33195 MAX 0.363473 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29934.7 LOAD: AVG 0.33195 MAX 0.351525 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29934.7 LDB: =============== DONE WITH MIGRATION ================ 29934.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41777000 -482.299 -63.634 29.5885 -63.634 418.628 57.9707 29.5885 57.9707 -427.188 GPRESSURE: 41777000 -436.006 168.671 40.8626 -237.162 460.42 19.4482 -231.978 83.4728 -392.139 PRESSAVG: 41777000 -14.2249 41.0658 -15.9976 41.0658 47.3643 -15.9325 -15.9976 -15.9325 4.76285 GPRESSAVG: 41777000 -13.6393 40.2673 -15.3514 41.4034 46.5891 -15.2956 -17.0546 -15.1283 4.49991 TIMING: 41777000 CPU: 29933.1, 0.00967637/step Wall: 29933.1, 0.00967637/step, 22.1024 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41777000 1899.6692 10306.6514 6895.0829 83.6780 -81131.8947 400.2569 0.0000 0.0000 24307.5068 -37239.0495 308.9030 -61546.5563 -37060.8713 309.9926 -163.6194 -122.5747 349378.7283 12.6341 12.4833 PRESSURE: 41777500 -564.419 3.87403 -56.2103 3.87403 -99.0764 -46.501 -56.2103 -46.501 -583.828 GPRESSURE: 41777500 -537.353 147.214 7.09469 -108.433 -113.424 -71.2159 -98.4092 -63.7417 -557.829 PRESSAVG: 41777500 -55.0103 11.3487 -19.5976 11.3487 63.906 11.9894 -19.5976 11.9894 -12.7515 GPRESSAVG: 41777500 -54.8577 11.198 -19.8308 11.8542 65.7135 10.8703 -19.0532 12.5302 -11.7661 TIMING: 41777500 CPU: 29938, 0.00964789/step Wall: 29938, 0.00964789/step, 22.036 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41777500 1929.7921 10533.0585 6801.6634 92.0066 -81599.6225 653.6105 0.0000 0.0000 24570.4812 -37019.0103 312.2449 -61589.4915 -36839.1710 310.6510 -415.7743 -402.8685 350428.2195 -1.2853 -0.3034 PRESSURE: 41778000 -86.8133 118.928 -419.073 118.928 -412.757 -650.077 -419.073 -650.077 112.34 GPRESSURE: 41778000 -169.514 100.574 -410.382 186.416 -314.794 -655.275 -526.323 -522.379 94.246 PRESSAVG: 41778000 -54.7863 -31.6315 -46.3882 -31.6315 78.0226 6.47309 -46.3882 6.47309 37.8591 GPRESSAVG: 41778000 -54.8171 -33.2899 -46.4916 -31.3529 79.4838 6.13048 -47.3228 7.66446 37.557 TIMING: 41778000 CPU: 29942.8, 0.00964094/step Wall: 29942.8, 0.00964094/step, 22.0188 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41778000 1992.1501 10481.3023 6818.7806 89.8967 -81242.4129 412.4144 0.0000 0.0000 24553.6585 -36894.2103 312.0311 -61447.8688 -36718.3353 310.6544 -129.0767 -130.0208 349923.2739 20.3651 20.7412 PRESSURE: 41778500 -201.874 114.892 68.4443 114.892 450.447 -8.5118 68.4443 -8.5118 -262.004 GPRESSURE: 41778500 -26.8198 204.394 190.37 106.698 403.47 47.9866 28.2132 90.4626 -275.792 PRESSAVG: 41778500 33.282 28.882 -3.67335 28.882 -10.8766 -16.1517 -3.67335 -16.1517 16.0212 GPRESSAVG: 41778500 33.7364 28.6438 -3.43354 27.7047 -11.3339 -15.5654 -2.4831 -17.249 15.9005 TIMING: 41778500 CPU: 29947.6, 0.00963894/step Wall: 29947.6, 0.00963894/step, 22.0129 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41778500 1865.0511 10322.4680 6882.0028 82.3710 -81461.1104 643.6381 0.0000 0.0000 24615.1748 -37050.4045 312.8128 -61665.5794 -36872.5899 310.7523 -4.4771 33.6193 349581.0931 12.8088 12.7677 LDB: ============= START OF LOAD BALANCING ============== 29949.8 LDB: ============== END OF LOAD BALANCING =============== 29949.8 LDB: =============== DONE WITH MIGRATION ================ 29949.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29950.2 LDB: Largest compute 78 load 0.047780 is 14.5% of average load 0.329856 LDB: Average compute 0.012463 is 3.8% of average load 0.329856 LDB: TIME 29950.2 LOAD: AVG 0.329856 MAX 0.35359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29950.2 LOAD: AVG 0.329856 MAX 0.35359 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29950.2 LOAD: AVG 0.329856 MAX 0.349048 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29950.2 LDB: =============== DONE WITH MIGRATION ================ 29950.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41779000 -426.085 69.6873 125.511 69.6873 -117.111 187.421 125.511 187.421 -543.583 GPRESSURE: 41779000 -469.965 54.4127 140.621 219.686 -66.9535 282.634 131.345 49.9255 -506.626 PRESSAVG: 41779000 -26.7095 -10.6451 -40.381 -10.6451 4.51937 19.8096 -40.381 19.8096 7.51775 GPRESSAVG: 41779000 -27.3998 -10.0333 -40.4643 -10.8828 6.40807 20.2722 -39.9639 21.0794 8.47483 TIMING: 41779000 CPU: 29952.4, 0.00965646/step Wall: 29952.4, 0.00965646/step, 22.0516 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41779000 1867.8782 10362.7628 6889.8459 92.7772 -81378.3812 592.9911 0.0000 0.0000 24433.6726 -37138.4533 310.5063 -61572.1260 -36958.1740 310.3421 -362.2597 -347.8480 351354.1666 -4.8908 -4.1723 PRESSURE: 41779500 -47.2499 -157.551 -282 -157.551 -170.321 194.653 -282 194.653 -106.928 GPRESSURE: 41779500 34.5974 -17.8761 -96.8378 -377.559 -92.3265 241.734 -314.343 435.898 -291.931 PRESSAVG: 41779500 -15.627 -9.61785 -57.696 -9.61785 -7.50095 -10.1671 -57.696 -10.1671 10.4164 GPRESSAVG: 41779500 -13.9226 -8.51436 -56.6356 -10.2275 -6.00463 -9.36606 -59.7705 -9.95522 8.22023 TIMING: 41779500 CPU: 29957.2, 0.00958514/step Wall: 29957.2, 0.00958514/step, 21.8874 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41779500 1912.3634 10471.4768 6882.4855 97.8579 -81496.1414 709.5764 0.0000 0.0000 24342.9198 -37079.4616 309.3530 -61422.3814 -36899.8779 309.8315 -108.1664 -116.5533 349876.0477 -4.2372 -3.9023 WRITING COORDINATES TO DCD FILE AT STEP 41780000 WRITING COORDINATES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41780000 -463.446 -342.95 -30.9381 -342.95 -629.711 288.536 -30.9381 288.536 -567.376 GPRESSURE: 41780000 -429.705 -237.019 -46.474 -381.937 -515.104 159.101 44.9199 226.42 -590.924 PRESSAVG: 41780000 -24.1793 -43.6425 40.3114 -43.6425 1.46926 18.474 40.3114 18.474 14.2661 GPRESSAVG: 41780000 -24.4568 -43.4413 38.9615 -44.4424 -0.0189606 17.4845 41.2302 17.5666 14.4244 TIMING: 41780000 CPU: 29962.1, 0.00966865/step Wall: 29962.1, 0.00966865/step, 22.0768 hours remaining, 3932.648438 MB of memory 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 1921.8965 10416.0436 6861.7386 77.7293 -81387.3055 562.8665 0.0000 0.0000 24575.2729 -36971.7582 312.3058 -61547.0311 -36803.7423 309.7346 -553.5110 -511.9106 351532.1839 -2.8147 -3.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41780000 WRITING VELOCITIES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 29965.2 LDB: ============== END OF LOAD BALANCING =============== 29965.2 LDB: =============== DONE WITH MIGRATION ================ 29965.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29965.6 LDB: Largest compute 78 load 0.049563 is 15.0% of average load 0.331245 LDB: Average compute 0.012439 is 3.8% of average load 0.331245 LDB: TIME 29965.6 LOAD: AVG 0.331245 MAX 0.354988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29965.6 LOAD: AVG 0.331245 MAX 0.354988 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29965.6 LOAD: AVG 0.331245 MAX 0.350377 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29965.6 LDB: =============== DONE WITH MIGRATION ================ 29965.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41780500 19.442 -179.065 351.731 -179.065 14.9235 240.403 351.731 240.403 415.934 GPRESSURE: 41780500 -15.7112 -116.576 480.841 37.6391 70.6851 253.277 395.964 231.897 455.106 PRESSAVG: 41780500 31.6411 -57.7577 26.6663 -57.7577 28.5175 6.44429 26.6663 6.44429 23.209 GPRESSAVG: 41780500 30.6779 -59.3858 26.3031 -57.0535 27.6673 4.09252 27.9394 6.75108 22.5616 TIMING: 41780500 CPU: 29966.9, 0.00972903/step Wall: 29966.9, 0.00972904/step, 22.2133 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41780500 1858.2272 10348.9746 6864.1936 111.7641 -81664.9881 697.2856 0.0000 0.0000 24532.7434 -37251.7997 311.7653 -61784.5431 -37074.6132 310.4200 150.0999 170.0266 349507.2004 27.7892 26.9689 PRESSURE: 41781000 174.602 125.82 148.309 125.82 134.628 200.704 148.309 200.704 12.4995 GPRESSURE: 41781000 278.919 101.381 344.635 57.8775 249.122 -2.62333 124.352 192.48 -130.824 PRESSAVG: 41781000 -20.9727 -109.578 44.0551 -109.578 55.0466 55.0779 44.0551 55.0779 2.00466 GPRESSAVG: 41781000 -21.7703 -110.612 44.9161 -110.427 54.893 57.0595 45.4336 54.574 2.07459 TIMING: 41781000 CPU: 29971.8, 0.00970315/step Wall: 29971.8, 0.00970315/step, 22.1528 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41781000 2001.8764 10554.3149 6893.9678 81.8170 -81704.4739 736.3778 0.0000 0.0000 24582.5356 -36853.5844 312.3981 -61436.1200 -36675.3821 310.4857 107.2430 132.4053 349984.5736 12.0262 11.7324 PRESSURE: 41781500 -524.679 95.809 -43.9817 95.809 445.114 -50.5669 -43.9817 -50.5669 -920.886 GPRESSURE: 41781500 -428.986 12.9037 -28.8506 -13.6077 401.703 -149.347 40.5518 -56.5529 -955.198 PRESSAVG: 41781500 -23.9902 -39.1233 9.60536 -39.1233 1.44478 -7.83558 9.60536 -7.83558 -14.7616 GPRESSAVG: 41781500 -23.9097 -37.4157 9.18064 -38.3909 2.36241 -8.82477 9.77418 -5.16292 -13.5031 TIMING: 41781500 CPU: 29976.6, 0.00969307/step Wall: 29976.6, 0.00969307/step, 22.1285 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41781500 1940.2381 10591.4092 6916.6982 84.5351 -81395.8762 609.3963 0.0000 0.0000 24211.0392 -37042.5600 307.6770 -61253.5992 -36870.7103 311.8517 -333.4834 -327.4935 350434.0751 -12.4357 -11.6835 LDB: ============= START OF LOAD BALANCING ============== 29980.7 LDB: ============== END OF LOAD BALANCING =============== 29980.7 LDB: =============== DONE WITH MIGRATION ================ 29980.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29981.1 LDB: Largest compute 78 load 0.047347 is 14.3% of average load 0.330579 LDB: Average compute 0.012453 is 3.8% of average load 0.330579 LDB: TIME 29981.1 LOAD: AVG 0.330579 MAX 0.352828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29981.1 LOAD: AVG 0.330579 MAX 0.352828 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29981.1 LOAD: AVG 0.330579 MAX 0.349342 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29981.1 LDB: =============== DONE WITH MIGRATION ================ 29981.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41782000 -737.158 -139.778 92.187 -139.778 -47.8772 7.73236 92.187 7.73236 -229.828 GPRESSURE: 41782000 -733.58 -202.446 110.759 -110.149 -15.8848 -217.673 20.5148 -87.0866 -195.175 PRESSAVG: 41782000 -26.6291 -47.0681 4.84476 -47.0681 -4.39638 -21.7547 4.84476 -21.7547 12.226 GPRESSAVG: 41782000 -25.1256 -46.4954 7.94801 -46.3692 -5.57772 -21.3475 3.49988 -20.3303 11.5182 TIMING: 41782000 CPU: 29981.4, 0.00960475/step Wall: 29981.4, 0.00960475/step, 21.9255 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41782000 1904.3980 10459.1526 6913.1011 88.3373 -81085.9223 433.0603 0.0000 0.0000 24331.2100 -36956.6628 309.2042 -61287.8728 -36768.7353 311.1121 -338.2879 -314.8798 351115.7872 -6.2665 -6.3950 PRESSURE: 41782500 77.8579 -326.195 301.112 -326.195 -410.678 -300.484 301.112 -300.484 350.361 GPRESSURE: 41782500 117.715 -373.273 298.603 -287.609 -342.408 -208.385 46.7783 -191.082 309.466 PRESSAVG: 41782500 15.8356 -55.5157 -91.7047 -55.5157 -36.6917 -50.5162 -91.7047 -50.5162 -22.716 GPRESSAVG: 41782500 15.5197 -56.2159 -92.1036 -57.1506 -34.5625 -50.5619 -94.0687 -51.4421 -23.435 TIMING: 41782500 CPU: 29986.2, 0.00966894/step Wall: 29986.2, 0.00966894/step, 22.0707 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41782500 1935.4265 10435.7972 6825.6621 101.1964 -81488.7809 603.0396 0.0000 0.0000 24389.0109 -37198.6482 309.9387 -61587.6591 -37015.1875 310.7138 5.8469 28.2578 349690.8562 -14.5240 -14.1593 PRESSURE: 41783000 -478.882 -82.5032 -27.1521 -82.5032 209.711 203.838 -27.1521 203.838 264.398 GPRESSURE: 41783000 -384.939 -182.186 4.22893 -9.78459 269.17 178.535 -60.59 76.0348 111.381 PRESSAVG: 41783000 24.7209 -31.8138 -27.0134 -31.8138 0.0196641 -1.63754 -27.0134 -1.63754 5.1984 GPRESSAVG: 41783000 25.3918 -30.3445 -27.8832 -31.8054 2.20973 -1.46857 -26.5011 -3.3714 5.14108 TIMING: 41783000 CPU: 29991.1, 0.00968709/step Wall: 29991.1, 0.00968709/step, 22.1108 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41783000 1877.2895 10375.0560 6848.0437 90.8957 -81436.5738 372.6143 0.0000 0.0000 24532.9150 -37339.7597 311.7675 -61872.6747 -37163.2384 309.6342 -1.5910 -1.4628 349444.8058 9.9796 10.9142 LDB: ============= START OF LOAD BALANCING ============== 29996.2 LDB: ============== END OF LOAD BALANCING =============== 29996.2 LDB: =============== DONE WITH MIGRATION ================ 29996.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29996.6 LDB: Largest compute 78 load 0.045964 is 13.9% of average load 0.330054 LDB: Average compute 0.012443 is 3.8% of average load 0.330054 LDB: TIME 29996.6 LOAD: AVG 0.330054 MAX 0.358723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 29996.6 LOAD: AVG 0.330054 MAX 0.358723 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 29996.6 LOAD: AVG 0.330054 MAX 0.346976 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 29996.6 LDB: =============== DONE WITH MIGRATION ================ 29996.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41783500 -94.1291 -116.988 -13.4939 -116.988 -462.503 -59.9998 -13.4939 -59.9998 423.491 GPRESSURE: 41783500 -33.0544 -26.5414 -61.7432 -358.262 -441.845 -185.973 -87.4615 -77.256 320.608 PRESSAVG: 41783500 5.49292 31.386 -3.26682 31.386 27.8157 11.6977 -3.26682 11.6977 -31.2135 GPRESSAVG: 41783500 2.86733 29.9601 -3.72435 30.6289 27.9884 12.4815 -4.76276 10.6997 -31.7528 TIMING: 41783500 CPU: 29996, 0.00971705/step Wall: 29996, 0.00971705/step, 22.1778 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41783500 1876.2725 10309.7416 6824.3001 91.8573 -81476.0233 637.0888 0.0000 0.0000 24420.8962 -37315.8667 310.3439 -61736.7629 -37131.0745 309.5565 -44.3804 -51.4306 349439.0852 0.6984 -0.2990 PRESSURE: 41784000 106.61 407.433 159.134 407.433 -286.427 -227.138 159.134 -227.138 -272.492 GPRESSURE: 41784000 73.0114 366.38 288.095 304.638 -311.495 -215.788 149.089 -302.865 -146.994 PRESSAVG: 41784000 -36.2279 24.6019 -88.7238 24.6019 -9.71245 -0.741749 -88.7238 -0.741749 -3.61074 GPRESSAVG: 41784000 -36.088 24.5588 -90.3374 27.9627 -10.6461 -1.34336 -88.6237 -2.76377 -4.1921 TIMING: 41784000 CPU: 30000.8, 0.00966519/step Wall: 30000.8, 0.0096652/step, 22.0581 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41784000 1887.8860 10389.3896 6836.6724 88.9059 -81356.7264 584.8377 0.0000 0.0000 24301.3831 -37267.6517 308.8251 -61569.0348 -37084.8210 308.2356 -150.7695 -128.4927 351906.3003 -16.5170 -16.9754 PRESSURE: 41784500 112.474 203.715 -260.663 203.715 -24.5187 151.371 -260.663 151.371 -269.474 GPRESSURE: 41784500 140.093 92.937 -242.608 107.347 94.3264 36.737 -148.951 68.2805 -342.735 PRESSAVG: 41784500 -76.7686 16.9077 -21.7922 16.9077 86.8538 5.9564 -21.7922 5.9564 1.9067 GPRESSAVG: 41784500 -77.7005 16.1713 -22.6636 16.673 87.4357 5.80555 -22.9571 7.03599 1.33581 TIMING: 41784500 CPU: 30005.6, 0.00959848/step Wall: 30005.6, 0.00959848/step, 21.9045 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41784500 1928.4290 10558.8633 6866.4045 101.3331 -81288.2576 627.2511 0.0000 0.0000 24330.1504 -36875.8261 309.1907 -61205.9765 -36707.8220 311.0809 -60.5062 -36.1053 351432.0001 3.9973 3.6904 LDB: ============= START OF LOAD BALANCING ============== 30011.6 LDB: ============== END OF LOAD BALANCING =============== 30011.6 LDB: =============== DONE WITH MIGRATION ================ 30011.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30012 LDB: Largest compute 78 load 0.049823 is 15.0% of average load 0.331594 LDB: Average compute 0.012444 is 3.8% of average load 0.331594 LDB: TIME 30012 LOAD: AVG 0.331594 MAX 0.353492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30012 LOAD: AVG 0.331594 MAX 0.353492 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30012 LOAD: AVG 0.331594 MAX 0.349016 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30012 LDB: =============== DONE WITH MIGRATION ================ 30012 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 -53.3393 -246.677 8.88119 -246.677 4.15468 -66.6248 8.88119 -66.6248 296.17 GPRESSURE: 41785000 10.0809 -42.5634 22.3373 -128.988 -5.49969 -46.8696 37.163 -113.655 228.507 PRESSAVG: 41785000 4.06691 -3.48044 -40.9549 -3.48044 37.4893 -40.5843 -40.9549 -40.5843 20.2143 GPRESSAVG: 41785000 5.48248 -1.99889 -39.8442 -3.3359 36.1394 -42.3189 -40.3881 -41.828 21.725 TIMING: 41785000 CPU: 30010.5, 0.00981301/step Wall: 30010.5, 0.00981301/step, 22.3927 hours remaining, 3932.648438 MB of memory 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 1936.0253 10447.0347 6877.1363 77.8511 -81292.2376 502.1158 0.0000 0.0000 24599.6172 -36852.4571 312.6151 -61452.0743 -36680.8799 311.1593 82.3286 77.6961 350883.3573 20.5902 21.1156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41785000 PRESSURE: 41785500 61.3119 -7.3902 -85.2273 -7.3902 -61.2326 -50.7146 -85.2273 -50.7146 129.454 GPRESSURE: 41785500 34.1935 63.8773 -268.424 -104.828 28.739 -128.26 102.835 -81.5393 184.913 PRESSAVG: 41785500 44.1158 -44.8183 -39.7695 -44.8183 -28.187 24.6418 -39.7695 24.6418 29.0146 GPRESSAVG: 41785500 44.3271 -43.9351 -41.5172 -45.0082 -27.4323 26.2 -41.5565 23.7491 28.5409 TIMING: 41785500 CPU: 30015.3, 0.00967134/step Wall: 30015.3, 0.00967134/step, 22.0681 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41785500 1859.0865 10547.9272 6900.6958 83.6652 -81587.0066 907.1064 0.0000 0.0000 24340.4180 -36948.1075 309.3212 -61288.5255 -36772.1037 310.6243 43.1777 82.6152 349537.2350 14.9811 15.1452 PRESSURE: 41786000 310.095 112.853 -105.702 112.853 -165.334 15.4189 -105.702 15.4189 -504.989 GPRESSURE: 41786000 274.409 -18.8224 -159.252 169.166 -90.9556 -114.869 -396.618 73.7091 -451.308 PRESSAVG: 41786000 -5.61822 4.55495 -15.4369 4.55495 -5.35197 5.06921 -15.4369 5.06921 27.9698 GPRESSAVG: 41786000 -6.15699 2.0337 -15.2934 6.17181 -3.55364 5.07888 -16.0429 6.73328 28.3181 TIMING: 41786000 CPU: 30020.2, 0.0096752/step Wall: 30020.2, 0.0096752/step, 22.0756 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41786000 1899.2281 10368.0427 6831.1391 79.9083 -81496.7414 725.6609 0.0000 0.0000 24361.4836 -37231.2788 309.5889 -61592.7624 -37058.9121 309.5923 -120.0757 -89.2848 350248.2469 5.6666 6.2025 PRESSURE: 41786500 -406.7 -65.1573 -159.604 -65.1573 -353.795 376.854 -159.604 376.854 292.733 GPRESSURE: 41786500 -287.871 -58.6804 -102.828 -65.6964 -313.956 280.831 -90.2716 307.435 232.235 PRESSAVG: 41786500 13.0521 21.0247 20.4204 21.0247 42.1016 2.23726 20.4204 2.23726 40.988 GPRESSAVG: 41786500 12.7575 22.0766 21.1789 20.3243 42.3784 3.18553 20.9726 2.39723 42.023 TIMING: 41786500 CPU: 30025, 0.0096711/step Wall: 30025, 0.00967109/step, 22.0649 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41786500 1941.3086 10438.7839 6911.7608 89.1101 -81235.7702 460.4138 0.0000 0.0000 24456.2986 -36938.0943 310.7938 -61394.3929 -36753.8520 310.0989 -155.9206 -123.1975 350433.3765 32.0473 32.3863 LDB: ============= START OF LOAD BALANCING ============== 30027.2 LDB: ============== END OF LOAD BALANCING =============== 30027.2 LDB: =============== DONE WITH MIGRATION ================ 30027.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30027.6 LDB: Largest compute 78 load 0.046340 is 14.0% of average load 0.330062 LDB: Average compute 0.012419 is 3.8% of average load 0.330062 LDB: TIME 30027.6 LOAD: AVG 0.330062 MAX 0.35547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30027.6 LOAD: AVG 0.330062 MAX 0.35547 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30027.6 LOAD: AVG 0.330062 MAX 0.348588 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30027.6 LDB: =============== DONE WITH MIGRATION ================ 30027.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41787000 -186.579 -70.1517 -118.297 -70.1517 -627.134 -145.689 -118.297 -145.689 281.6 GPRESSURE: 41787000 -164.83 -113.095 -154.047 -131.619 -758.969 -68.7301 -88.7311 -16.3101 509.97 PRESSAVG: 41787000 -74.9607 2.10652 20.3101 2.10652 28.9794 66.8447 20.3101 66.8447 29.9837 GPRESSAVG: 41787000 -77.309 6.80065 19.7762 3.60501 28.9861 67.4907 20.2353 67.0394 31.6045 TIMING: 41787000 CPU: 30029.8, 0.00964571/step Wall: 30029.8, 0.00964571/step, 22.0056 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41787000 1909.0849 10417.7910 6851.2228 90.4265 -81668.7528 789.6321 0.0000 0.0000 24431.1254 -37179.4702 310.4739 -61610.5956 -36998.1007 310.7427 -177.3713 -137.9430 350652.7390 -5.3326 -5.5728 PRESSURE: 41787500 140.342 -51.0393 8.36615 -51.0393 73.8991 -268.013 8.36615 -268.013 -435.411 GPRESSURE: 41787500 270.457 -120.439 2.53164 9.53948 96.741 -181.388 11.0564 -81.1588 -524.288 PRESSAVG: 41787500 -67.0606 61.2776 75.5114 61.2776 87.2163 70.4411 75.5114 70.4411 -5.17609 GPRESSAVG: 41787500 -66.0481 58.495 76.0991 61.7976 85.7033 71.3753 77.6023 69.151 -6.7493 TIMING: 41787500 CPU: 30034.7, 0.0097098/step Wall: 30034.7, 0.0097098/step, 22.1505 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41787500 1925.1878 10521.1817 6863.3630 86.9875 -81558.9509 575.7947 0.0000 0.0000 24250.3941 -37336.0421 308.1772 -61586.4362 -37156.1371 309.4425 -73.7233 -52.3634 351274.7064 4.9932 4.3020 PRESSURE: 41788000 -271.706 -144.675 -242.815 -144.675 9.97415 -16.7381 -242.815 -16.7381 -150.507 GPRESSURE: 41788000 -106.148 -129.283 -215.571 -275.417 -140.658 -17.7381 -407.33 34.9468 -55.7207 PRESSAVG: 41788000 -42.0202 34.9267 -31.5376 34.9267 106.583 64.455 -31.5376 64.455 1.0831 GPRESSAVG: 41788000 -41.315 34.2242 -30.7126 36.3879 107.203 64.2218 -32.0929 67.8035 1.73079 TIMING: 41788000 CPU: 30039.6, 0.00981462/step Wall: 30039.6, 0.00981462/step, 22.3882 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41788000 1907.2042 10448.0831 6851.5364 83.5653 -81619.3740 628.2148 0.0000 0.0000 24484.0869 -37216.6833 311.1470 -61700.7701 -37042.3714 310.4242 -137.4132 -100.8422 348006.6567 21.8820 22.5397 LDB: ============= START OF LOAD BALANCING ============== 30042.7 LDB: ============== END OF LOAD BALANCING =============== 30042.7 LDB: =============== DONE WITH MIGRATION ================ 30042.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30043.1 LDB: Largest compute 78 load 0.044141 is 13.3% of average load 0.330647 LDB: Average compute 0.012469 is 3.8% of average load 0.330647 LDB: TIME 30043.1 LOAD: AVG 0.330647 MAX 0.35984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30043.1 LOAD: AVG 0.330647 MAX 0.35984 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30043.1 LOAD: AVG 0.330647 MAX 0.349957 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30043.2 LDB: =============== DONE WITH MIGRATION ================ 30043.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41788500 162.605 294.38 419.58 294.38 -440.405 30.5363 419.58 30.5363 78.6787 GPRESSURE: 41788500 130.349 355.027 511.067 364.613 -331.255 81.0963 217.644 -7.16072 60.1391 PRESSAVG: 41788500 57.7341 58.1685 -22.2831 58.1685 2.08863 44.0679 -22.2831 44.0679 15.8841 GPRESSAVG: 41788500 58.1235 59.8569 -22.635 58.4755 2.95538 43.2708 -22.0517 42.8119 14.327 TIMING: 41788500 CPU: 30044.4, 0.00972024/step Wall: 30044.4, 0.00972024/step, 22.1716 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41788500 1942.0894 10386.0900 6870.8336 92.6921 -81680.5238 719.4513 0.0000 0.0000 24488.8531 -37180.5143 311.2075 -61669.3674 -36997.5685 310.5628 -66.3740 -46.9223 348685.1144 25.2356 25.1353 PRESSURE: 41789000 -87.0016 -31.3403 -241.448 -31.3403 262.88 345.15 -241.448 345.15 -734.635 GPRESSURE: 41789000 -69.7779 2.54954 -246.648 -15.3512 280.433 202.466 -133.938 314.268 -680.169 PRESSAVG: 41789000 -16.5515 -31.1922 26.0121 -31.1922 21.5567 -0.258447 26.0121 -0.258447 9.70628 GPRESSAVG: 41789000 -17.3223 -31.1338 24.6956 -32.4083 22.3175 -0.296393 29.2547 -1.85633 10.2999 TIMING: 41789000 CPU: 30049.2, 0.00959111/step Wall: 30049.2, 0.00959111/step, 21.8757 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41789000 1935.5031 10490.1345 6912.7872 101.0403 -81237.0317 568.8965 0.0000 0.0000 24364.9379 -36863.7323 309.6328 -61228.6702 -36686.1124 310.8209 -186.2522 -156.5046 350599.5432 4.9038 5.0984 PRESSURE: 41789500 115.562 87.2416 -455.361 87.2416 -637.611 160.774 -455.361 160.774 -82.524 GPRESSURE: 41789500 22.1609 22.0377 -436.985 101.955 -495.754 272.236 -375.492 36.9498 -59.552 PRESSAVG: 41789500 7.51094 43.4008 2.3477 43.4008 -24.2202 -33.0943 2.3477 -33.0943 17.675 GPRESSAVG: 41789500 6.95524 42.5051 -0.369798 42.7863 -25.6176 -34.6027 3.12303 -32.5413 18.7422 TIMING: 41789500 CPU: 30054, 0.00957734/step Wall: 30054, 0.00957734/step, 21.843 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41789500 1889.5226 10496.9439 6779.1492 85.0090 -81354.2345 528.1048 0.0000 0.0000 24574.0331 -37001.4718 312.2900 -61575.5049 -36816.9766 310.8935 -201.5244 -177.7152 349921.7854 0.3219 0.0266 LDB: ============= START OF LOAD BALANCING ============== 30058.1 LDB: ============== END OF LOAD BALANCING =============== 30058.1 LDB: =============== DONE WITH MIGRATION ================ 30058.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30058.5 LDB: Largest compute 78 load 0.049503 is 15.0% of average load 0.329588 LDB: Average compute 0.012464 is 3.8% of average load 0.329588 LDB: TIME 30058.5 LOAD: AVG 0.329588 MAX 0.361464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30058.5 LOAD: AVG 0.329588 MAX 0.361464 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30058.5 LOAD: AVG 0.329588 MAX 0.347547 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30058.5 LDB: =============== DONE WITH MIGRATION ================ 30058.5 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 -289.878 -320.893 157.903 -320.893 454.174 116.374 157.903 116.374 232.529 GPRESSURE: 41790000 -192.881 -126.068 127.919 -490.777 370.873 19.4029 52.3903 157.026 302.944 PRESSAVG: 41790000 -34.9264 -1.68237 9.30879 -1.68237 -6.32466 63.1461 9.30879 63.1461 -12.3484 GPRESSAVG: 41790000 -34.5352 -3.42681 9.36183 -1.50062 -5.32129 63.7386 12.8699 61.9486 -13.265 TIMING: 41790000 CPU: 30058.8, 0.00961758/step Wall: 30058.8, 0.00961758/step, 21.9334 hours remaining, 3932.648438 MB of memory 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 1917.0654 10404.6200 6805.1596 97.4651 -81315.7727 587.5271 0.0000 0.0000 24387.3269 -37116.6086 309.9173 -61503.9355 -36943.8206 310.8644 132.2751 160.3118 350501.3094 -17.8665 -17.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41790000 PRESSURE: 41790500 801.475 104.534 76.7345 104.534 1015.38 113.973 76.7345 113.973 -221.123 GPRESSURE: 41790500 819.492 -87.6397 133.914 215.204 1065.33 81.5144 160.138 68.9995 -233.574 PRESSAVG: 41790500 -56.556 -35.6726 4.63213 -35.6726 -0.335734 -13.1809 4.63213 -13.1809 -1.09433 GPRESSAVG: 41790500 -57.2866 -35.8602 4.5594 -34.0718 -2.43159 -11.6711 6.27068 -13.3067 0.84005 TIMING: 41790500 CPU: 30063.7, 0.00967482/step Wall: 30063.7, 0.00967482/step, 22.0626 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41790500 1864.6033 10387.2635 6902.7893 81.1394 -81508.5421 711.9835 0.0000 0.0000 24522.4126 -37038.3504 311.6340 -61560.7630 -36853.5939 309.8914 531.9114 550.4171 349736.6665 -19.3287 -19.6261 PRESSURE: 41791000 6.02703 -64.3209 -60.4715 -64.3209 53.127 -385.473 -60.4715 -385.473 265.387 GPRESSURE: 41791000 126.058 -169.968 98.8321 -96.7593 84.8661 -327.713 -212.448 -326.275 133.371 PRESSAVG: 41791000 -18.0082 5.94558 76.0823 5.94558 47.6385 -0.666089 76.0823 -0.666089 -9.85617 GPRESSAVG: 41791000 -16.9217 3.32014 76.1874 6.83078 50.9714 -1.72725 74.3629 0.0126958 -11.0904 TIMING: 41791000 CPU: 30068.5, 0.00971517/step Wall: 30068.5, 0.00971517/step, 22.1533 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41791000 1902.9042 10450.2975 6912.2365 95.3455 -81457.5551 789.0595 0.0000 0.0000 24415.2371 -36892.4747 310.2720 -61307.7119 -36727.2172 310.7180 108.1804 114.7651 349855.7203 6.5914 7.6531 LDB: ============= START OF LOAD BALANCING ============== 30073.6 LDB: ============== END OF LOAD BALANCING =============== 30073.6 LDB: =============== DONE WITH MIGRATION ================ 30073.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30074 LDB: Largest compute 78 load 0.045940 is 13.9% of average load 0.331276 LDB: Average compute 0.012498 is 3.8% of average load 0.331276 LDB: TIME 30074 LOAD: AVG 0.331276 MAX 0.355339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30074 LOAD: AVG 0.331276 MAX 0.355339 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30074 LOAD: AVG 0.331276 MAX 0.349844 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30074 LDB: =============== DONE WITH MIGRATION ================ 30074 Info: useSync: 1 useProxySync: 0 PRESSURE: 41791500 -117.391 -113.501 64.8244 -113.501 18.2681 -87.1397 64.8244 -87.1397 -196.808 GPRESSURE: 41791500 -85.34 -101.422 190.341 -106.673 104.235 -8.31983 146.714 -256.045 -226.388 PRESSAVG: 41791500 -108.496 -3.39504 19.9228 -3.39504 129.148 -43.8065 19.9228 -43.8065 28.5248 GPRESSAVG: 41791500 -109.741 -3.3239 18.7176 -4.03962 128.226 -44.3316 20.3152 -44.4071 29.5094 TIMING: 41791500 CPU: 30073.4, 0.00973547/step Wall: 30073.4, 0.00973547/step, 22.1982 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41791500 1887.9587 10537.3802 6872.4620 81.7326 -81615.7900 747.9545 0.0000 0.0000 24571.5278 -36916.7741 312.2582 -61488.3019 -36734.9761 310.2534 -98.6439 -69.1645 350077.5899 16.3923 15.9982 PRESSURE: 41792000 -99.1101 245.161 60.2455 245.161 175.94 34.2187 60.2455 34.2187 -258.226 GPRESSURE: 41792000 -182.812 170.959 -15.9375 159.388 295.91 82.6817 -273.679 1.64358 -189.718 PRESSAVG: 41792000 -63.3001 41.3421 12.5056 41.3421 53.7111 1.63164 12.5056 1.63164 8.59214 GPRESSAVG: 41792000 -64.9185 41.6984 13.5515 43.2337 52.6088 1.49629 11.7371 2.9493 8.99482 TIMING: 41792000 CPU: 30078.2, 0.00963099/step Wall: 30078.2, 0.00963099/step, 21.9587 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41792000 1924.6417 10370.5604 6876.4042 87.0651 -81454.3932 772.3986 0.0000 0.0000 24173.5014 -37249.8219 307.2000 -61423.3233 -37070.2996 309.9466 -60.4655 -25.5403 351738.5901 -0.3323 -1.1050 PRESSURE: 41792500 338.772 -144.652 -102.066 -144.652 -188.764 63.8349 -102.066 63.835 494.331 GPRESSURE: 41792500 335.39 2.14569 -310.44 -160.852 -144.235 230.308 9.80515 17.128 518.789 PRESSAVG: 41792500 -14.294 2.17707 3.81977 2.17707 7.83843 15.1555 3.81977 15.1555 -0.345803 GPRESSAVG: 41792500 -13.9435 1.5915 3.03748 1.37524 7.30413 16.2582 5.36553 13.358 -1.50836 TIMING: 41792500 CPU: 30083, 0.00965883/step Wall: 30083, 0.00965883/step, 22.0208 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41792500 1860.2743 10308.2198 6899.6964 101.7928 -81354.4003 572.2565 0.0000 0.0000 24622.7977 -36989.3629 312.9097 -61612.1606 -36813.4304 310.0337 214.7795 236.6481 349575.6949 -2.2671 -2.7159 LDB: ============= START OF LOAD BALANCING ============== 30089.1 LDB: ============== END OF LOAD BALANCING =============== 30089.1 LDB: =============== DONE WITH MIGRATION ================ 30089.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30089.5 LDB: Largest compute 2647 load 0.041165 is 12.5% of average load 0.330263 LDB: Average compute 0.012460 is 3.8% of average load 0.330263 LDB: TIME 30089.5 LOAD: AVG 0.330263 MAX 0.363455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30089.5 LOAD: AVG 0.330263 MAX 0.363455 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30089.5 LOAD: AVG 0.330263 MAX 0.34987 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30089.5 LDB: =============== DONE WITH MIGRATION ================ 30089.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41793000 -168.631 -25.2721 169.806 -25.2721 -339.945 -198.617 169.806 -198.617 252.953 GPRESSURE: 41793000 34.8199 12.4595 266.564 -26.3681 -290.43 -173.093 323.549 -83.2154 64.1075 PRESSAVG: 41793000 49.1437 20.7493 65.3936 20.7493 23.8055 -24.5121 65.3936 -24.5121 20.4515 GPRESSAVG: 41793000 49.3594 19.0607 65.8311 24.053 24.9678 -24.8096 65.0634 -24.3744 19.7925 TIMING: 41793000 CPU: 30087.9, 0.00972852/step Wall: 30087.9, 0.00972851/step, 22.1783 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41793000 1968.1695 10523.4225 6867.8213 71.8440 -81301.6516 587.9558 0.0000 0.0000 24597.0518 -36685.3866 312.5825 -61282.4384 -36515.1915 311.3747 -85.2078 -63.8341 350034.9689 31.1336 31.3733 PRESSURE: 41793500 75.2058 351.191 -342.507 351.191 263.767 -101.562 -342.507 -101.562 243.889 GPRESSURE: 41793500 24.248 210.059 -284.861 269.317 403.944 -112.603 -269.856 -46.955 193.634 PRESSAVG: 41793500 40.3763 24.2456 19.43 24.2456 -11.0567 -61.5179 19.43 -61.5179 -20.8419 GPRESSAVG: 41793500 41.3564 25.169 20.9013 23.3774 -11.5976 -60.7577 17.4098 -62.1779 -19.4186 TIMING: 41793500 CPU: 30092.8, 0.00973913/step Wall: 30092.8, 0.00973913/step, 22.2012 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41793500 1906.1653 10520.3778 6857.0861 85.7005 -81652.0816 810.7941 0.0000 0.0000 24554.3479 -36917.6098 312.0398 -61471.9577 -36737.3582 311.7435 194.2874 207.2755 349603.7713 2.8259 3.4468 PRESSURE: 41794000 -90.6528 330.944 134.731 330.944 -337.957 -121.678 134.731 -121.678 -84.6909 GPRESSURE: 41794000 48.7181 88.2371 9.91994 390.635 -326.005 -151.602 92.0169 -232.388 -186.387 PRESSAVG: 41794000 -51.9696 2.69416 1.84346 2.69416 86.681 11.2415 1.84346 11.2415 -26.8407 GPRESSAVG: 41794000 -52.0733 2.50588 1.39581 0.872994 87.9831 10.6475 2.81294 13.3008 -27.7198 TIMING: 41794000 CPU: 30097.6, 0.00967837/step Wall: 30097.6, 0.00967837/step, 22.0613 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41794000 1967.1140 10499.6248 6925.5079 89.1557 -81628.9879 645.9306 0.0000 0.0000 24431.8556 -37069.7993 310.4832 -61501.6549 -36899.1216 311.5029 -171.1002 -154.5578 348191.9881 2.6236 2.7300 PRESSURE: 41794500 -378.113 -172.924 137.185 -172.924 238.08 -137.893 137.185 -137.893 -30.1371 GPRESSURE: 41794500 -242.326 -160.299 281.066 -223.966 213.006 -302.15 215.068 -472.618 -85.4266 PRESSAVG: 41794500 10.108 12.2531 43.0699 12.2531 -16.1052 -39.3462 43.0699 -39.3462 -3.66282 GPRESSAVG: 41794500 8.73828 13.0488 42.5455 12.0037 -16.8872 -39.2629 44.4223 -39.6219 -3.44405 TIMING: 41794500 CPU: 30102.5, 0.00968867/step Wall: 30102.5, 0.00968867/step, 22.0834 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41794500 1908.4863 10337.0054 6905.9827 94.1698 -81664.0760 750.0319 0.0000 0.0000 24462.2956 -37206.1041 310.8700 -61668.3997 -37025.7888 310.2290 -56.7235 -38.2487 349406.8359 -3.2200 -3.8643 LDB: ============= START OF LOAD BALANCING ============== 30104.7 LDB: ============== END OF LOAD BALANCING =============== 30104.7 LDB: =============== DONE WITH MIGRATION ================ 30104.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30105 LDB: Largest compute 78 load 0.043401 is 13.1% of average load 0.330280 LDB: Average compute 0.012472 is 3.8% of average load 0.330280 LDB: TIME 30105 LOAD: AVG 0.33028 MAX 0.356226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30105 LOAD: AVG 0.33028 MAX 0.356226 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30105 LOAD: AVG 0.33028 MAX 0.348728 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30105 LDB: =============== DONE WITH MIGRATION ================ 30105.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41795000 24.1274 -217.095 44.1259 -217.095 -228.77 305.365 44.1259 305.365 -311.1 GPRESSURE: 41795000 22.6087 -66.3816 -254.826 -183.521 -287.652 247.509 -27.235 260.21 -226.98 PRESSAVG: 41795000 17.66 0.866742 36.9591 0.866742 11.249 -45.7725 36.9591 -45.7725 36.8347 GPRESSAVG: 41795000 15.9767 0.840346 34.5572 1.22838 11.7682 -45.7291 38.1781 -45.7729 37.14 TIMING: 41795000 CPU: 30107.3, 0.00972375/step Wall: 30107.3, 0.00972375/step, 22.162 hours remaining, 3932.648438 MB of memory 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 1909.3725 10390.4135 6829.9812 93.8306 -81484.9186 545.9258 0.0000 0.0000 24126.0467 -37589.3483 306.5969 -61715.3950 -37410.0916 309.1784 -171.9141 -164.0079 349298.8538 21.9146 21.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41795000 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: 41795500 -152.114 231.398 335.111 231.398 -202.674 36.2412 335.111 36.2412 93.8924 GPRESSURE: 41795500 -37.9715 187.973 148.963 140.279 -165.27 37.1996 260.754 80.3072 50.778 PRESSAVG: 41795500 -14.0104 -0.158534 62.4584 -0.158534 4.28874 37.0211 62.4584 37.0211 -0.698388 GPRESSAVG: 41795500 -13.025 -1.51733 64.8034 1.23727 2.88038 36.5732 61.678 37.3339 0.0270298 TIMING: 41795500 CPU: 30112.1, 0.00964334/step Wall: 30112.1, 0.00964334/step, 21.9774 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41795500 1926.2020 10456.6699 6865.5442 94.7640 -81421.0548 448.3416 0.0000 0.0000 24470.7792 -37158.7539 310.9778 -61629.5331 -36982.0749 310.1237 -86.9653 -50.8210 348616.3681 -3.4733 -3.3725 PRESSURE: 41796000 -215.075 5.5546 180.273 5.5546 -743.393 -2.11823 180.273 -2.11823 -840.977 GPRESSURE: 41796000 -232.914 -81.4255 249.262 29.9975 -629.379 39.5929 80.8534 88.4967 -945.728 PRESSAVG: 41796000 -18.0792 18.7132 109.528 18.7132 -2.08725 3.22428 109.528 3.22428 1.43905 GPRESSAVG: 41796000 -17.0721 18.7248 111.314 17.9231 -2.30188 3.71603 110.003 4.81782 1.3983 TIMING: 41796000 CPU: 30116.9, 0.0096025/step Wall: 30116.9, 0.0096025/step, 21.883 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41796000 1903.2322 10431.9516 6909.2363 79.4554 -81108.5486 397.5694 0.0000 0.0000 24277.6435 -37109.4601 308.5235 -61387.1036 -36938.8156 310.5436 -599.8149 -602.6738 350458.4187 -6.2425 -5.9919 LDB: ============= START OF LOAD BALANCING ============== 30120.1 LDB: ============== END OF LOAD BALANCING =============== 30120.1 LDB: =============== DONE WITH MIGRATION ================ 30120.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30120.5 LDB: Largest compute 78 load 0.044346 is 13.4% of average load 0.332098 LDB: Average compute 0.012482 is 3.8% of average load 0.332098 LDB: TIME 30120.5 LOAD: AVG 0.332098 MAX 0.359309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30120.5 LOAD: AVG 0.332098 MAX 0.359309 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30120.5 LOAD: AVG 0.332098 MAX 0.351677 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30120.5 LDB: =============== DONE WITH MIGRATION ================ 30120.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41796500 39.3244 -48.2106 300.607 -48.2106 237.344 3.481 300.607 3.481 -383.065 GPRESSURE: 41796500 -25.2431 133.285 358.828 -5.60509 215.231 11.8396 357.638 1.48822 -271.468 PRESSAVG: 41796500 -56.7233 50.7547 62.4427 50.7547 32.4905 13.7906 62.4427 13.7906 19.2129 GPRESSAVG: 41796500 -55.7654 51.7815 59.8543 49.6636 31.353 13.1142 64.6806 11.9895 19.7354 TIMING: 41796500 CPU: 30121.8, 0.00961803/step Wall: 30121.8, 0.00961803/step, 21.9171 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41796500 1901.6431 10491.3920 6863.4593 92.8121 -81518.0831 585.9916 0.0000 0.0000 24372.7045 -37210.0806 309.7315 -61582.7851 -37037.3059 310.6536 -35.4654 -27.1598 349834.9537 -1.6733 -1.5590 PRESSURE: 41797000 -24.9027 -26.0641 256.782 -26.0641 386.599 -63.231 256.782 -63.231 -223.129 GPRESSURE: 41797000 185.774 -137.861 350.435 17.2624 231.163 -103.202 159.339 -23.7647 -168.637 PRESSAVG: 41797000 -23.8829 12.3019 44.6217 12.3019 46.4574 -21.4323 44.6217 -21.4323 -14.6839 GPRESSAVG: 41797000 -25.3123 13.5642 44.8496 11.5935 46.5633 -21.6068 41.6222 -20.8987 -14.925 TIMING: 41797000 CPU: 30126.6, 0.00959767/step Wall: 30126.6, 0.00959767/step, 21.8694 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41797000 1898.9217 10337.9853 6854.6880 81.3706 -81321.4804 434.3741 0.0000 0.0000 24420.9485 -37293.1923 310.3446 -61714.1407 -37116.5092 309.4547 46.1891 82.7670 350911.0513 2.6302 2.1087 PRESSURE: 41797500 631.909 -672.264 -146.545 -672.264 65.8211 -116.955 -146.545 -116.955 430.033 GPRESSURE: 41797500 646.27 -575.636 -205.893 -540.169 163.588 -134.924 -98.3547 -114.53 360.926 PRESSAVG: 41797500 4.1012 -36.5512 14.5771 -36.5512 8.50248 30.5676 14.5771 30.5676 -10.8998 GPRESSAVG: 41797500 2.79057 -37.9508 13.2375 -35.6398 10.0881 29.9405 14.2484 29.5985 -11.1466 TIMING: 41797500 CPU: 30131.4, 0.00961431/step Wall: 30131.4, 0.00961431/step, 21.9059 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41797500 1931.4907 10481.8234 6824.3216 92.2924 -81616.1311 825.5369 0.0000 0.0000 24415.6806 -37044.9856 310.2776 -61460.6661 -36871.4550 310.0908 375.9209 390.2613 350000.4534 0.5679 0.5774 LDB: ============= START OF LOAD BALANCING ============== 30135.5 LDB: ============== END OF LOAD BALANCING =============== 30135.5 LDB: =============== DONE WITH MIGRATION ================ 30135.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30135.9 LDB: Largest compute 78 load 0.044410 is 13.4% of average load 0.330522 LDB: Average compute 0.012492 is 3.8% of average load 0.330522 LDB: TIME 30135.9 LOAD: AVG 0.330522 MAX 0.357388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30135.9 LOAD: AVG 0.330522 MAX 0.357388 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30135.9 LOAD: AVG 0.330522 MAX 0.349937 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30135.9 LDB: =============== DONE WITH MIGRATION ================ 30135.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41798000 -32.5203 423.598 -282.514 423.598 40.8434 179.917 -282.514 179.917 678.237 GPRESSURE: 41798000 69.9783 387.57 -157.923 317.722 75.5492 131.819 -184.65 118.175 605.248 PRESSAVG: 41798000 26.8358 -27.6875 -46.9466 -27.6875 24.9523 -30.9392 -46.9466 -30.9392 19.8903 GPRESSAVG: 41798000 25.9114 -26.7638 -48.1609 -28.8119 21.9741 -30.9733 -48.3798 -29.5517 21.319 TIMING: 41798000 CPU: 30136.2, 0.00965974/step Wall: 30136.2, 0.00965974/step, 22.0081 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41798000 1864.5299 10466.0761 6910.6526 84.3919 -81377.0572 520.2826 0.0000 0.0000 24589.9385 -36941.1856 312.4921 -61531.1241 -36757.4774 311.5020 228.8534 250.2584 349612.2548 23.8928 23.0682 PRESSURE: 41798500 68.518 -359.471 16.519 -359.471 -477.542 -86.5794 16.519 -86.5794 102.852 GPRESSURE: 41798500 20.3018 -172.131 -58.5488 -328.335 -409.293 15.094 93.1937 21.0576 128.125 PRESSAVG: 41798500 22.9326 -36.3606 -0.798641 -36.3606 -26.9417 -18.488 -0.798641 -18.488 -19.952 GPRESSAVG: 41798500 24.0778 -39.3085 -1.30471 -38.04 -25.9247 -18.3405 -0.0458202 -19.0508 -20.7711 TIMING: 41798500 CPU: 30141, 0.00965478/step Wall: 30141, 0.00965478/step, 21.9955 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41798500 1915.3166 10616.3293 6843.6284 88.7072 -81297.3261 497.5884 0.0000 0.0000 24515.1502 -36820.6061 311.5417 -61335.7563 -36648.8901 310.9425 -102.0572 -86.9553 350135.5514 -7.9871 -7.5393 PRESSURE: 41799000 291.5 7.75153 -219.416 7.75153 99.9827 -81.8721 -219.416 -81.8721 731.821 GPRESSURE: 41799000 348.382 -50.8476 -225.238 124.89 274.137 -65.5119 -47.8141 96.8709 543.119 PRESSAVG: 41799000 1.97727 -26.3605 1.10054 -26.3605 0.367456 1.67693 1.10054 1.67693 2.46088 GPRESSAVG: 41799000 2.40874 -27.0225 1.28141 -25.4272 0.281767 1.94682 0.964658 2.58108 1.65988 TIMING: 41799000 CPU: 30145.8, 0.00963007/step Wall: 30145.8, 0.00963007/step, 21.9378 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41799000 1916.4784 10524.7759 6906.0726 101.2173 -81491.6015 585.9557 0.0000 0.0000 24678.3522 -36778.7495 313.6157 -61457.1016 -36596.7675 312.1202 374.4344 388.5459 349191.5426 1.6019 1.4501 LDB: ============= START OF LOAD BALANCING ============== 30150.9 LDB: ============== END OF LOAD BALANCING =============== 30150.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30150.9 LDB: ============= START OF LOAD BALANCING ============== 30151.3 LDB: Largest compute 78 load 0.044780 is 13.5% of average load 0.330971 LDB: Average compute 0.012491 is 3.8% of average load 0.330971 LDB: TIME 30151.3 LOAD: AVG 0.330971 MAX 0.354735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30151.3 LOAD: AVG 0.330971 MAX 0.354735 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30151.3 LOAD: AVG 0.330971 MAX 0.350567 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30151.3 LDB: =============== DONE WITH MIGRATION ================ 30151.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41799500 24.8256 16.2963 122.206 16.2963 -75.2449 24.3081 122.206 24.3081 336.6 GPRESSURE: 41799500 0.984533 32.8011 147.789 -66.7613 149.606 -114.439 129.67 8.76229 197.869 PRESSAVG: 41799500 46.2088 -26.9705 50.6313 -26.9705 12.1979 -29.2214 50.6313 -29.2214 6.31662 GPRESSAVG: 41799500 46.0901 -25.7948 52.0793 -26.7622 12.417 -28.4706 49.4099 -31.9569 6.94197 TIMING: 41799500 CPU: 30150.7, 0.00964027/step Wall: 30150.7, 0.00964027/step, 21.9597 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41799500 1874.8571 10438.1853 6862.8620 102.2318 -81190.9622 587.0744 0.0000 0.0000 24292.9684 -37032.7831 308.7182 -61325.7515 -36855.3368 311.4472 95.3936 116.1532 350526.7697 21.5744 21.8164 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 48.0297 -2.91414 67.9456 -2.91414 -527.678 -322.87 67.9456 -322.87 268.987 GPRESSURE: 41800000 87.6805 -83.4869 -66.5567 177.332 -486.799 -126.88 103.39 -171.672 211.247 PRESSAVG: 41800000 -3.24381 -9.11655 0.697887 -9.11655 32.0032 -55.8587 0.697887 -55.8587 16.2915 GPRESSAVG: 41800000 -2.64617 -8.64615 0.0895543 -8.69958 31.3595 -56.4359 1.56364 -55.0913 15.301 TIMING: 41800000 CPU: 30155.5, 0.00960377/step Wall: 30155.5, 0.00960377/step, 21.8752 hours remaining, 3932.648438 MB of memory 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 1915.8756 10465.2440 6819.7209 90.6170 -81491.9145 581.8524 0.0000 0.0000 24474.2319 -37144.3726 311.0217 -61618.6046 -36966.7059 310.9310 -70.2206 -62.6238 349328.1130 15.0170 14.6715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41800000 PRESSURE: 41800500 -146.287 302.376 -310.628 302.376 576.118 -72.2154 -310.628 -72.2154 -70.9841 GPRESSURE: 41800500 -89.5101 276.47 -292.521 260.945 531.768 -121.479 -308.326 -48.8171 -25.0422 PRESSAVG: 41800500 69.7222 39.5555 -36.2231 39.5555 -35.6387 -61.039 -36.2231 -61.039 10.2401 GPRESSAVG: 41800500 71.2372 40.1993 -36.4206 37.6885 -37.0679 -63.2415 -34.2971 -59.2913 8.61159 TIMING: 41800500 CPU: 30160.3, 0.00963996/step Wall: 30160.3, 0.00963996/step, 21.9563 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41800500 1843.9593 10452.8197 6832.8907 77.7255 -81665.0251 710.8168 0.0000 0.0000 24510.8144 -37235.9987 311.4866 -61746.8132 -37057.6803 311.0086 119.6158 139.0718 349421.6145 14.7746 14.2603 LDB: ============= START OF LOAD BALANCING ============== 30166.3 LDB: ============== END OF LOAD BALANCING =============== 30166.3 LDB: =============== DONE WITH MIGRATION ================ 30166.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30166.7 LDB: Largest compute 78 load 0.045999 is 13.9% of average load 0.331049 LDB: Average compute 0.012524 is 3.8% of average load 0.331049 LDB: TIME 30166.7 LOAD: AVG 0.331049 MAX 0.363386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30166.7 LOAD: AVG 0.331049 MAX 0.363386 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30166.7 LOAD: AVG 0.331049 MAX 0.35014 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30166.7 LDB: =============== DONE WITH MIGRATION ================ 30166.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41801000 -264.618 -49.6689 119.103 -49.6689 102.119 43.7139 119.103 43.7139 38.4486 GPRESSURE: 41801000 -298.073 -16.7204 99.2538 11.7065 122.017 65.3252 91.4362 -91.4675 220.297 PRESSAVG: 41801000 -44.6573 49.2598 62.4553 49.2598 20.8482 -10.3732 62.4553 -10.3732 -5.19503 GPRESSAVG: 41801000 -45.9163 50.1489 61.6765 48.3517 21.4744 -9.2393 59.9012 -11.2389 -5.05066 TIMING: 41801000 CPU: 30165.1, 0.00967406/step Wall: 30165.1, 0.00967406/step, 22.0327 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41801000 1971.3357 10352.3226 6901.7802 81.5770 -81541.8548 501.9208 0.0000 0.0000 24186.6943 -37546.2241 307.3677 -61732.9185 -37366.1678 308.6327 -41.3500 14.7472 348755.3657 -9.6680 -9.8309 PRESSURE: 41801500 -335.325 137.185 -77.4217 137.185 -403.923 73.5715 -77.4217 73.5715 -61.3053 GPRESSURE: 41801500 -217.047 15.2894 -25.7296 22.5074 -359.039 88.1597 14.9722 -86.0376 -112.291 PRESSAVG: 41801500 4.18996 -20.436 18.8483 -20.436 -0.155583 17.1401 18.8483 17.1401 -1.99758 GPRESSAVG: 41801500 5.12648 -19.0092 19.0658 -19.645 -0.644252 15.3983 17.2531 18.0995 -2.89287 TIMING: 41801500 CPU: 30169.9, 0.00963821/step Wall: 30169.9, 0.00963821/step, 21.9497 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41801500 1916.4194 10534.5832 6880.7967 98.9686 -81552.0255 470.1979 0.0000 0.0000 24292.1450 -37358.9148 308.7077 -61651.0597 -37179.1215 308.4029 -266.8510 -229.4588 348566.7485 0.6789 0.5298 PRESSURE: 41802000 206.942 -103.744 -111.696 -103.744 -110.343 158.775 -111.696 158.775 660.365 GPRESSURE: 41802000 355.17 30.3955 49.7716 -201.347 -129.742 191.601 -3.55765 39.2741 546.485 PRESSAVG: 41802000 50.5945 19.3693 3.14187 19.3693 5.67021 2.33426 3.14187 2.33426 -10.6944 GPRESSAVG: 41802000 50.3134 18.5709 4.21615 20.7365 5.4829 3.53411 3.28827 1.49492 -10.3399 TIMING: 41802000 CPU: 30174.7, 0.00958814/step Wall: 30174.7, 0.00958814/step, 21.8343 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41802000 1947.7586 10403.6406 6917.3331 97.2122 -81681.2460 611.9075 0.0000 0.0000 24379.8429 -37323.5511 309.8222 -61703.3940 -37147.1432 309.4698 252.3212 257.3040 349679.9305 15.1901 15.1522 PRESSURE: 41802500 205.22 -155.596 319.927 -155.596 276.709 60.4232 319.927 60.4232 492.285 GPRESSURE: 41802500 284.149 -74.4952 315.753 -110.694 183.133 -139.969 345.269 164.388 477.448 PRESSAVG: 41802500 48.1866 -44.3494 -31.8427 -44.3494 -29.9151 -4.47954 -31.8427 -4.47954 -4.21897 GPRESSAVG: 41802500 47.8412 -42.6463 -32.1022 -44.6598 -29.1834 -5.1468 -33.3175 -2.06329 -4.09457 TIMING: 41802500 CPU: 30179.6, 0.00967666/step Wall: 30179.6, 0.00967666/step, 22.0346 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41802500 1857.3418 10360.5953 6932.5507 78.1302 -81540.4782 726.0872 0.0000 0.0000 24098.7771 -37486.9959 306.2504 -61585.7730 -37312.9428 308.6088 324.7379 314.9098 350269.6537 4.6842 4.8544 LDB: ============= START OF LOAD BALANCING ============== 30181.8 LDB: ============== END OF LOAD BALANCING =============== 30181.8 LDB: =============== DONE WITH MIGRATION ================ 30181.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30182.1 LDB: Largest compute 78 load 0.046171 is 14.0% of average load 0.330567 LDB: Average compute 0.012449 is 3.8% of average load 0.330567 LDB: TIME 30182.1 LOAD: AVG 0.330567 MAX 0.353104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30182.1 LOAD: AVG 0.330567 MAX 0.353104 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30182.1 LOAD: AVG 0.330567 MAX 0.349986 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30182.1 LDB: =============== DONE WITH MIGRATION ================ 30182.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41803000 3.45854 -196.231 -675.59 -196.231 125.856 -195.088 -675.59 -195.088 531.609 GPRESSURE: 41803000 -74.5423 -324.178 -716.995 -212.532 295.525 -111.838 -780.812 80.5702 469.816 PRESSAVG: 41803000 17.5581 -43.577 -7.93875 -43.577 -63.3802 -23.2328 -7.93875 -23.2328 -17.4964 GPRESSAVG: 41803000 18.8297 -44.5673 -7.33311 -42.8864 -63.5109 -25.2152 -6.4188 -23.7522 -19.0945 TIMING: 41803000 CPU: 30184.4, 0.0095828/step Wall: 30184.4, 0.0095828/step, 21.8195 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41803000 1891.2334 10319.6854 6873.6284 86.3346 -81318.4750 556.1543 0.0000 0.0000 24235.9140 -37355.5248 307.9931 -61591.4388 -37179.8257 308.2355 220.3079 230.2664 351337.1221 -21.1062 -21.2586 PRESSURE: 41803500 606.45 -91.3771 38.7642 -91.3771 -363.159 120.342 38.7642 120.342 -14.5391 GPRESSURE: 41803500 606.689 -10.7797 184.124 67.3625 -173.975 109.855 61.3235 108.629 -129.149 PRESSAVG: 41803500 1.18356 -30.243 -39.5892 -30.243 -28.1337 -39.5401 -39.5892 -39.5401 -4.93474 GPRESSAVG: 41803500 0.788902 -29.9636 -40.5398 -30.4587 -26.0704 -39.2023 -38.0611 -39.2976 -5.00634 TIMING: 41803500 CPU: 30189.2, 0.00965075/step Wall: 30189.2, 0.00965075/step, 21.9729 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41803500 1909.2473 10454.2554 6881.9727 91.5186 -81368.1268 617.9892 0.0000 0.0000 24486.2537 -36926.8898 311.1745 -61413.1436 -36748.3929 308.9014 76.2507 101.1883 348935.1344 -10.6283 -10.0960 PRESSURE: 41804000 20.7586 241.486 -219.125 241.486 135.587 168.267 -219.125 168.267 378.316 GPRESSURE: 41804000 67.9193 83.3105 -122.337 74.3442 269.366 208.641 -141.815 127.817 267.784 PRESSAVG: 41804000 -36.0528 38.5298 -56.8792 38.5298 -3.19971 -11.017 -56.8792 -11.017 -13.0408 GPRESSAVG: 41804000 -37.8537 37.6978 -56.4308 38.9802 -4.9886 -8.58416 -57.3629 -12.7069 -12.7268 TIMING: 41804000 CPU: 30194, 0.00966335/step Wall: 30194, 0.00966335/step, 22.0002 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41804000 1888.1640 10397.2437 6880.5208 77.6191 -81284.7243 529.6356 0.0000 0.0000 24361.2621 -37150.2790 309.5861 -61511.5411 -36963.9008 310.3930 178.2205 201.6898 348504.2117 -17.4311 -18.5230 LDB: ============= START OF LOAD BALANCING ============== 30197.2 LDB: ============== END OF LOAD BALANCING =============== 30197.2 LDB: =============== DONE WITH MIGRATION ================ 30197.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30197.6 LDB: Largest compute 78 load 0.044292 is 13.4% of average load 0.330050 LDB: Average compute 0.012479 is 3.8% of average load 0.330050 LDB: TIME 30197.6 LOAD: AVG 0.33005 MAX 0.354242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30197.6 LOAD: AVG 0.33005 MAX 0.354242 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30197.6 LOAD: AVG 0.33005 MAX 0.349686 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30197.6 LDB: =============== DONE WITH MIGRATION ================ 30197.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41804500 178.7 -78.1165 323.612 -78.1165 -62.6559 350.522 323.612 350.522 587.099 GPRESSURE: 41804500 251.266 -68.6096 465.988 -202.897 11.3352 479.473 244.629 234.989 496.036 PRESSAVG: 41804500 -36.7553 28.5553 -51.5118 28.5553 -9.11839 -17.9069 -51.5118 -17.9069 12.1928 GPRESSAVG: 41804500 -36.3104 28.3079 -51.1431 26.617 -8.83653 -19.274 -51.9221 -20.2042 10.8628 TIMING: 41804500 CPU: 30198.8, 0.00965756/step Wall: 30198.8, 0.00965756/step, 21.9857 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41804500 1863.5556 10435.5979 6854.7865 81.6363 -81524.6512 723.4664 0.0000 0.0000 24317.4186 -37248.1899 309.0289 -61565.6086 -37080.6152 309.5917 234.3809 252.8789 348720.5002 -11.2269 -11.4280 PRESSURE: 41805000 454.341 375.704 -58.0414 375.704 76.7076 407.696 -58.0414 407.696 484.864 GPRESSURE: 41805000 375.188 365.653 61.7691 330.102 300.126 240.656 106.837 419.553 432.249 PRESSAVG: 41805000 -65.344 -27.9212 -45.5482 -27.9212 53.3578 -57.2772 -45.5482 -57.2772 8.20421 GPRESSAVG: 41805000 -65.8611 -27.0668 -47.8472 -27.7696 52.5422 -57.308 -46.3999 -57.7368 7.94527 TIMING: 41805000 CPU: 30203.6, 0.00960695/step Wall: 30203.6, 0.00960695/step, 21.8691 hours remaining, 3932.648438 MB of memory 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 1933.7631 10391.1969 6879.3796 85.8445 -81481.5255 561.0967 0.0000 0.0000 24432.9270 -37197.3178 310.4968 -61630.2448 -37020.3532 309.5421 338.6376 369.1879 350025.2903 -1.2607 -1.7912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41805000 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: 41805500 -151.937 -175.345 72.9528 -175.345 -49.0038 107.211 72.9528 107.211 617.244 GPRESSURE: 41805500 12.4886 89.5668 31.6563 -12.2022 70.4898 130.178 191.609 40.0112 398.438 PRESSAVG: 41805500 17.6516 -36.076 -50.7938 -36.076 -16.2233 12.2128 -50.7938 12.2128 11.8693 GPRESSAVG: 41805500 18.785 -35.1505 -51.3616 -36.7109 -16.1702 12.5862 -49.8231 12.7831 12.3676 TIMING: 41805500 CPU: 30208.5, 0.00974848/step Wall: 30208.5, 0.00974848/step, 22.19 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41805500 1868.3850 10452.0919 6925.8699 76.9695 -81300.2485 492.5752 0.0000 0.0000 24466.1748 -37018.1821 310.9193 -61484.3569 -36841.0429 309.5180 138.7676 160.4721 350080.6706 4.4325 4.9941 LDB: ============= START OF LOAD BALANCING ============== 30212.6 LDB: ============== END OF LOAD BALANCING =============== 30212.6 LDB: =============== DONE WITH MIGRATION ================ 30212.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30213 LDB: Largest compute 2847 load 0.043386 is 13.1% of average load 0.330024 LDB: Average compute 0.012439 is 3.8% of average load 0.330024 LDB: TIME 30213 LOAD: AVG 0.330024 MAX 0.352061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30213 LOAD: AVG 0.330024 MAX 0.352061 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30213 LOAD: AVG 0.330024 MAX 0.34959 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30213 LDB: =============== DONE WITH MIGRATION ================ 30213 Info: useSync: 1 useProxySync: 0 PRESSURE: 41806000 76.9911 -0.757041 120.826 -0.757041 -236.366 22.4631 120.826 22.4631 176.556 GPRESSURE: 41806000 298.02 172.105 107.341 64.087 -278.035 36.5815 209.684 56.186 89.8713 PRESSAVG: 41806000 -50.184 -23.5603 -5.41725 -23.5604 73.5981 -36.3584 -5.41725 -36.3584 -28.329 GPRESSAVG: 41806000 -48.3406 -24.381 -4.3442 -22.3627 75.1946 -35.5989 -6.77008 -35.4762 -28.9268 TIMING: 41806000 CPU: 30213.4, 0.00970003/step Wall: 30213.4, 0.00970003/step, 22.0784 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41806000 1874.6925 10530.6802 6878.9448 80.1274 -81782.5729 694.3748 0.0000 0.0000 24547.4180 -37176.3352 311.9518 -61723.7532 -36989.2559 310.6317 5.7270 36.6186 349386.0095 -1.6383 -0.6909 PRESSURE: 41806500 -463.098 374.657 -141.604 374.657 -32.6827 277.042 -141.604 277.042 516.252 GPRESSURE: 41806500 -483.349 383.448 -93.112 220.38 90.0949 214.676 -56.6655 226.83 502.722 PRESSAVG: 41806500 -12.6696 6.14968 -42.111 6.14968 -7.65375 12.28 -42.111 12.28 13.0554 GPRESSAVG: 41806500 -12.0906 5.26342 -42.351 5.16645 -6.71547 11.8546 -41.3609 13.0703 14.0843 TIMING: 41806500 CPU: 30218.2, 0.00964973/step Wall: 30218.2, 0.00964972/step, 21.9625 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41806500 1937.8435 10314.3107 6946.9401 93.8580 -81460.0958 496.3823 0.0000 0.0000 24267.1934 -37403.5677 308.3907 -61670.7611 -37226.1093 309.7091 6.8236 36.4892 349169.7046 -2.4227 -1.5739 PRESSURE: 41807000 -132.223 -74.4601 397.043 -74.4601 89.9106 -140.158 397.043 -140.158 3.29256 GPRESSURE: 41807000 -71.8795 -21.752 338.996 2.90003 116.033 -174.714 323.079 -124.072 -42.9759 PRESSAVG: 41807000 -63.0955 -21.3037 55.2421 -21.3037 56.7464 45.5966 55.2421 45.5966 -2.87774 GPRESSAVG: 41807000 -63.2486 -20.2016 54.1527 -20.4505 58.0814 45.6054 53.6807 45.3582 -1.32526 TIMING: 41807000 CPU: 30223, 0.00967877/step Wall: 30223, 0.00967878/step, 22.0273 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41807000 1918.1464 10515.9777 6919.8374 85.9733 -81348.2482 514.2169 0.0000 0.0000 24386.7082 -37007.3882 309.9095 -61394.0965 -36835.1185 310.0733 -13.0067 0.3926 349441.1643 -3.0756 -2.1642 LDB: ============= START OF LOAD BALANCING ============== 30228.1 LDB: ============== END OF LOAD BALANCING =============== 30228.1 LDB: =============== DONE WITH MIGRATION ================ 30228.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30228.5 LDB: Largest compute 2558 load 0.042780 is 13.0% of average load 0.330120 LDB: Average compute 0.012493 is 3.8% of average load 0.330120 LDB: TIME 30228.5 LOAD: AVG 0.33012 MAX 0.354173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30228.5 LOAD: AVG 0.33012 MAX 0.354173 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30228.5 LOAD: AVG 0.33012 MAX 0.349109 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30228.5 LDB: =============== DONE WITH MIGRATION ================ 30228.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41807500 -398.327 -185.78 -98.3346 -185.78 259.526 -178.641 -98.3346 -178.641 162.286 GPRESSURE: 41807500 -273.027 -288.051 9.21719 -83.1693 247.961 -229.548 -184.364 -70.557 85.5992 PRESSAVG: 41807500 -20.7152 -15.0373 -16.2738 -15.0373 -36.7893 -27.1927 -16.2738 -27.1927 -6.82562 GPRESSAVG: 41807500 -21.6718 -14.7307 -16.5137 -12.9112 -38.2268 -26.5128 -15.7471 -28.015 -6.38873 TIMING: 41807500 CPU: 30227.8, 0.00961174/step Wall: 30227.8, 0.00961174/step, 21.8734 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41807500 1862.9144 10436.7622 6962.4654 95.8007 -81622.4463 692.8316 0.0000 0.0000 24576.5932 -36995.0789 312.3225 -61571.6721 -36810.6295 310.9568 7.8285 20.1776 349534.9094 -21.4434 -22.0958 PRESSURE: 41808000 304.333 79.9667 47.2364 79.9667 14.6761 265.468 47.2364 265.468 -558.073 GPRESSURE: 41808000 290.555 30.3975 109.464 167.498 57.1294 324.696 -83.1827 228.291 -524.871 PRESSAVG: 41808000 44.2693 -88.3986 -57.1138 -88.3986 -55.7397 -17.4 -57.1138 -17.4 15.2013 GPRESSAVG: 41808000 43.3489 -89.3325 -58.3407 -89.6736 -56.1661 -18.5784 -57.4273 -21.2582 15.5762 TIMING: 41808000 CPU: 30232.7, 0.00974442/step Wall: 30232.7, 0.00974442/step, 22.174 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41808000 1897.8403 10228.9305 6951.7914 93.2014 -81178.9092 425.2308 0.0000 0.0000 24529.1493 -37052.7656 311.7196 -61581.9149 -36868.6072 309.9611 -79.6878 -59.0620 348771.9626 1.2436 0.9197 PRESSURE: 41808500 85.7529 29.1481 -91.6094 29.1481 -417.13 -110.682 -91.6094 -110.682 251.968 GPRESSURE: 41808500 27.4941 54.3905 -13.823 -30.6324 -318.976 -89.6275 -152.662 -132.881 267.945 PRESSAVG: 41808500 30.3573 -18.9858 -30.0813 -18.9858 -63.6546 0.325301 -30.0813 0.325301 -1.52385 GPRESSAVG: 41808500 27.6434 -19.2886 -31.1209 -19.8931 -64.6762 0.40954 -30.8166 0.00984655 -1.40961 TIMING: 41808500 CPU: 30237.5, 0.00965865/step Wall: 30237.5, 0.00965865/step, 21.9775 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41808500 1879.7598 10375.0604 6906.6536 98.0655 -81711.5875 847.1472 0.0000 0.0000 24463.7971 -37141.1038 310.8891 -61604.9009 -36967.5705 310.2172 -26.4697 -7.8455 348810.5584 -11.6070 -12.8141 LDB: ============= START OF LOAD BALANCING ============== 30243.6 LDB: ============== END OF LOAD BALANCING =============== 30243.6 LDB: =============== DONE WITH MIGRATION ================ 30243.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30244 LDB: Largest compute 78 load 0.044675 is 13.5% of average load 0.331628 LDB: Average compute 0.012527 is 3.8% of average load 0.331628 LDB: TIME 30244 LOAD: AVG 0.331628 MAX 0.357327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30244 LOAD: AVG 0.331628 MAX 0.357327 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30244 LOAD: AVG 0.331628 MAX 0.35084 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30244 LDB: =============== DONE WITH MIGRATION ================ 30244 Info: useSync: 1 useProxySync: 0 PRESSURE: 41809000 -105.867 160.361 164.372 160.361 -210.353 -51.0728 164.372 -51.0728 729.285 GPRESSURE: 41809000 -5.40347 115.754 324.226 107.805 -180.018 -129.92 159.895 -81.3949 619.76 PRESSAVG: 41809000 14.7907 20.1127 18.2391 20.1127 -5.11631 -23.1492 18.2391 -23.1492 -1.86108 GPRESSAVG: 41809000 16.4145 21.7717 18.4782 21.0861 -3.86173 -21.9318 18.5985 -23.3001 -2.69945 TIMING: 41809000 CPU: 30242.4, 0.00963914/step Wall: 30242.4, 0.00963914/step, 21.9317 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41809000 1966.7243 10525.5745 6884.0654 77.6920 -81609.3566 686.1256 0.0000 0.0000 24389.5242 -37079.6505 309.9452 -61469.1747 -36906.5272 310.7713 137.6883 144.7796 347736.1391 2.6044 3.2844 PRESSURE: 41809500 -269.729 372.637 103.449 372.637 258.453 -311.565 103.449 -311.565 353.628 GPRESSURE: 41809500 -171.24 263.408 16.4813 216.274 234.636 -332.228 232.261 -70.3607 357.116 PRESSAVG: 41809500 -43.5595 49.6062 19.8433 49.6062 55.1257 9.76467 19.8433 9.76467 -16.017 GPRESSAVG: 41809500 -44.5636 49.6746 18.9517 48.5619 54.9071 8.77483 19.6658 10.588 -18.0956 TIMING: 41809500 CPU: 30247.2, 0.00961184/step Wall: 30247.2, 0.00961184/step, 21.8683 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41809500 1912.1915 10368.4836 6927.9919 79.8547 -81382.8454 536.9756 0.0000 0.0000 24236.0649 -37321.2833 307.9951 -61557.3482 -37145.5038 309.8673 114.1173 140.1705 348220.5610 -1.4836 -2.5840 PRESSURE: 41810000 -217.984 -208.377 -70.2756 -208.377 -500.349 -116.52 -70.2756 -116.52 -31.8576 GPRESSURE: 41810000 -161.851 -186.819 -184.371 -162.439 -420.244 -109.087 -118.179 -138.666 -74.9863 PRESSAVG: 41810000 -9.9804 3.62737 -51.0556 3.62737 38.5484 -17.642 -51.0556 -17.642 -5.45339 GPRESSAVG: 41810000 -9.94468 5.12079 -52.5507 3.35371 38.0698 -16.0147 -49.8111 -18.2499 -5.41496 TIMING: 41810000 CPU: 30252, 0.00970508/step Wall: 30252, 0.00970508/step, 22.0791 hours remaining, 3932.648438 MB of memory 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 1929.7029 10428.2678 6923.2480 93.7481 -81742.2016 714.7382 0.0000 0.0000 24396.6122 -37255.8845 310.0353 -61652.4967 -37077.0553 309.6758 -250.0636 -219.0272 349616.8716 7.7049 7.5700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41810000 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: 41810500 568.617 51.1503 22.0359 51.1503 189.417 -85.0225 22.0359 -85.0225 76.2144 GPRESSURE: 41810500 421.657 116.324 17.859 85.9741 134.883 -112.691 -18.4528 -115.84 270.327 PRESSAVG: 41810500 -15.3571 -5.4705 4.33522 -5.4705 23.607 -14.7254 4.33522 -14.7254 4.92351 GPRESSAVG: 41810500 -15.6421 -7.11125 4.49721 -5.15389 23.9451 -14.422 3.4644 -13.986 4.15924 TIMING: 41810500 CPU: 30256.8, 0.00964795/step Wall: 30256.8, 0.00964795/step, 21.9477 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41810500 1935.8398 10387.8503 6947.9186 84.3172 -81654.2382 695.9391 0.0000 0.0000 24349.3617 -37253.0115 309.4349 -61602.3733 -37066.1011 310.4881 278.0828 275.6223 350015.2147 4.3912 4.1541 LDB: ============= START OF LOAD BALANCING ============== 30259 LDB: ============== END OF LOAD BALANCING =============== 30259 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30259 LDB: ============= START OF LOAD BALANCING ============== 30259.4 LDB: Largest compute 78 load 0.046205 is 14.0% of average load 0.330673 LDB: Average compute 0.012495 is 3.8% of average load 0.330673 LDB: TIME 30259.4 LOAD: AVG 0.330673 MAX 0.352653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30259.4 LOAD: AVG 0.330673 MAX 0.352653 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30259.4 LOAD: AVG 0.330673 MAX 0.350294 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30259.4 LDB: =============== DONE WITH MIGRATION ================ 30259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41811000 203.814 -122.933 97.0947 -122.933 -171.685 -24.3976 97.0947 -24.3976 -533.701 GPRESSURE: 41811000 205.63 22.7232 -95.784 -64.3844 -163.643 61.1781 89.5244 -75.6881 -456.509 PRESSAVG: 41811000 -4.30559 5.93893 -8.65324 5.93893 -25.4786 9.06246 -8.65324 9.06246 -16.8127 GPRESSAVG: 41811000 -4.65515 3.54996 -9.66051 7.37265 -24.9948 9.42966 -8.06269 7.89869 -17.0844 TIMING: 41811000 CPU: 30261.7, 0.0097101/step Wall: 30261.7, 0.0097101/step, 22.0878 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41811000 1883.5577 10411.2708 6850.0428 90.1863 -81583.1148 479.4561 0.0000 0.0000 24365.9804 -37502.6207 309.6461 -61868.6011 -37325.8170 309.3470 -167.1906 -138.1742 348862.7756 -15.5323 -15.5781 PRESSURE: 41811500 620.515 -9.21324 191.961 -9.21324 -307.136 113.312 191.961 113.312 184.485 GPRESSURE: 41811500 547.4 -35.2877 310 -38.4709 -220.979 9.2633 82.7776 97.0616 254.949 PRESSAVG: 41811500 70.0457 11.1125 -33.2064 11.1125 -81.0019 -54.3733 -33.2064 -54.3733 11.2308 GPRESSAVG: 41811500 72.0751 10.1521 -32.5936 11.7477 -82.1178 -52.7917 -31.4523 -53.7996 10.7807 TIMING: 41811500 CPU: 30266.5, 0.00966739/step Wall: 30266.5, 0.00966739/step, 21.9893 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41811500 1922.9582 10499.6654 6900.7010 97.0015 -81289.9773 391.3289 0.0000 0.0000 24346.0272 -37132.2950 309.3925 -61478.3221 -36955.2215 308.6819 165.9547 193.7901 349401.7390 0.0915 0.2460 PRESSURE: 41812000 29.2015 115.353 94.7332 115.353 13.5214 -109.617 94.7332 -109.617 83.5305 GPRESSURE: 41812000 4.98548 100.26 96.708 -69.8797 -40.2172 -102.27 301.573 -206.963 221.392 PRESSAVG: 41812000 28.2968 13.4712 -82.4049 13.4712 16.0288 21.6249 -82.4049 21.6249 2.99356 GPRESSAVG: 41812000 28.6728 12.1444 -82.3296 13.1815 16.8018 21.2102 -83.2518 19.4428 4.47458 TIMING: 41812000 CPU: 30271.4, 0.00963926/step Wall: 30271.4, 0.00963926/step, 21.924 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41812000 1891.4000 10425.8759 6935.4384 87.8607 -81333.2518 485.5069 0.0000 0.0000 24305.8444 -37201.3255 308.8818 -61507.1699 -37025.1832 309.7243 42.0845 62.0535 349785.4690 15.7731 16.6497 LDB: ============= START OF LOAD BALANCING ============== 30274.5 LDB: ============== END OF LOAD BALANCING =============== 30274.5 LDB: =============== DONE WITH MIGRATION ================ 30274.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30274.9 LDB: Largest compute 78 load 0.046144 is 13.9% of average load 0.330801 LDB: Average compute 0.012486 is 3.8% of average load 0.330801 LDB: TIME 30274.9 LOAD: AVG 0.330801 MAX 0.353184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30274.9 LOAD: AVG 0.330801 MAX 0.353184 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30274.9 LOAD: AVG 0.330801 MAX 0.350027 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30274.9 LDB: =============== DONE WITH MIGRATION ================ 30274.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41812500 244.77 39.4984 185.206 39.4984 357.269 24.6845 185.206 24.6845 -324.549 GPRESSURE: 41812500 172.022 142.674 277.247 20.0172 400.135 -41.4923 152.597 96.0634 -267.102 PRESSAVG: 41812500 -35.756 -46.9331 30.3762 -46.9331 18.0168 -15.6862 30.3762 -15.6862 13.277 GPRESSAVG: 41812500 -35.6772 -48.186 29.6057 -46.758 18.3289 -14.3023 31.2377 -13.5846 15.4795 TIMING: 41812500 CPU: 30276.1, 0.00952443/step Wall: 30276.1, 0.00952443/step, 21.6615 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41812500 1852.4356 10430.8521 6927.0851 81.1925 -81675.5176 701.6200 0.0000 0.0000 24542.3757 -37139.9567 311.8877 -61682.3324 -36960.6459 310.0497 92.4964 101.6849 350016.8958 -1.4874 -0.6229 PRESSURE: 41813000 -419.879 25.0331 -0.0260007 25.0331 -170.855 392.421 -0.0260006 392.421 -171.209 GPRESSURE: 41813000 -430.276 194.734 -47.2992 133.785 -21.5681 245.343 -42.212 498.372 -235.048 PRESSAVG: 41813000 -27.1088 -15.227 40.7707 -15.227 17.9766 -39.8973 40.7707 -39.8973 -12.0245 GPRESSAVG: 41813000 -28.5704 -13.7206 37.892 -15.5452 20.3967 -39.274 42.3634 -40.5374 -12.2655 TIMING: 41813000 CPU: 30280.9, 0.00957638/step Wall: 30280.9, 0.00957639/step, 21.7783 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41813000 1876.9916 10477.8604 6884.4394 83.6663 -81213.6883 365.1126 0.0000 0.0000 24325.8986 -37199.7195 309.1367 -61525.6181 -37019.6749 309.3990 -253.9809 -228.9641 349462.3473 -7.0522 -6.8131 PRESSURE: 41813500 -274.133 -66.7618 262.079 -66.7618 -112.606 529.559 262.079 529.559 -487.114 GPRESSURE: 41813500 -168.987 -83.2311 149.287 -56.0795 -49.319 332.94 398.01 400.33 -567.751 PRESSAVG: 41813500 2.16253 -14.5729 17.3723 -14.5729 75.7607 -21.1867 17.3723 -21.1867 23.4241 GPRESSAVG: 41813500 3.58942 -14.4456 18.5395 -14.6521 77.8709 -21.0627 17.301 -24.3589 21.6603 TIMING: 41813500 CPU: 30285.7, 0.00964264/step Wall: 30285.7, 0.00964264/step, 21.9276 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41813500 1905.0265 10433.4409 6878.7773 90.1429 -81359.2917 369.4984 0.0000 0.0000 24358.9706 -37323.4351 309.5570 -61682.4058 -37134.0361 309.7214 -291.2844 -262.0191 348270.5496 33.7825 34.3735 LDB: ============= START OF LOAD BALANCING ============== 30289.8 LDB: ============== END OF LOAD BALANCING =============== 30289.8 LDB: =============== DONE WITH MIGRATION ================ 30289.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30290.2 LDB: Largest compute 78 load 0.045010 is 13.5% of average load 0.332801 LDB: Average compute 0.012521 is 3.8% of average load 0.332801 LDB: TIME 30290.2 LOAD: AVG 0.332801 MAX 0.35885 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30290.2 LOAD: AVG 0.332801 MAX 0.35885 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30290.2 LOAD: AVG 0.332801 MAX 0.352052 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30290.2 LDB: =============== DONE WITH MIGRATION ================ 30290.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41814000 455.188 -153.375 82.4336 -153.375 -123.344 -310.752 82.4336 -310.752 -41.7691 GPRESSURE: 41814000 502.338 -50.1407 42.9315 76.3481 -13.1852 -162.467 18.3065 -426.071 -94.0885 PRESSAVG: 41814000 24.3872 -2.80725 41.9544 -2.80725 -50.2715 -39.0351 41.9544 -39.0351 -0.084404 GPRESSAVG: 41814000 24.5101 -3.47688 42.1115 -5.52188 -51.4221 -39.2254 42.963 -37.6402 0.841071 TIMING: 41814000 CPU: 30290.6, 0.00968283/step Wall: 30290.6, 0.00968283/step, 22.0177 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41814000 1958.3678 10459.7025 6906.4138 94.4385 -81659.7176 683.3566 0.0000 0.0000 24567.5758 -36989.8626 312.2079 -61557.4383 -36814.4954 310.5183 96.6916 131.6880 348953.6991 -8.6562 -8.6903 PRESSURE: 41814500 -29.2204 71.6911 236.643 71.6911 367.074 -165.563 236.643 -165.563 27.2703 GPRESSURE: 41814500 -27.2449 44.946 216.201 147.722 432.189 -304.178 393.75 -102.801 51.1527 PRESSAVG: 41814500 67.9266 -5.0678 35.9257 -5.0678 -62.2325 -30.5326 35.9257 -30.5326 28.3379 GPRESSAVG: 41814500 69.3432 -5.67053 34.989 -4.54853 -62.5746 -33.3677 34.7418 -30.7363 29.0449 TIMING: 41814500 CPU: 30295.4, 0.00974789/step Wall: 30295.4, 0.00974789/step, 22.1643 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41814500 1946.7596 10454.2201 6914.8117 91.1549 -81728.2894 750.0125 0.0000 0.0000 24558.8608 -37012.4698 312.0972 -61571.3306 -36830.6086 311.4574 121.7081 152.0323 348341.4435 11.3440 11.9378 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 -245.937 -71.0443 90.0023 -71.0443 -132.118 -456.557 90.0023 -456.557 -237.265 GPRESSURE: 41815000 -277.379 -188.452 67.3437 -40.08 -179.257 -321.906 168.519 -372.707 -177.158 PRESSAVG: 41815000 23.514 -14.328 38.9541 -14.328 -41.6632 24.3834 38.9541 24.3834 5.48588 GPRESSAVG: 41815000 23.0839 -14.0404 40.9318 -13.2058 -40.4757 26.1917 40.1943 24.1613 4.45004 TIMING: 41815000 CPU: 30300.3, 0.00969531/step Wall: 30300.3, 0.00969531/step, 22.0434 hours remaining, 3932.648438 MB of memory 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 1887.9536 10507.7465 6932.7778 95.8767 -81411.7673 689.2657 0.0000 0.0000 24413.8100 -36884.3369 310.2539 -61298.1469 -36706.4999 311.4759 -205.1068 -211.2648 350083.1495 -4.2211 -4.3139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41815000 LDB: ============= START OF LOAD BALANCING ============== 30305.4 LDB: ============== END OF LOAD BALANCING =============== 30305.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30305.4 LDB: ============= START OF LOAD BALANCING ============== 30305.8 LDB: Largest compute 78 load 0.046295 is 14.0% of average load 0.330749 LDB: Average compute 0.012487 is 3.8% of average load 0.330749 LDB: TIME 30305.8 LOAD: AVG 0.330749 MAX 0.351673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30305.8 LOAD: AVG 0.330749 MAX 0.351673 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30305.8 LOAD: AVG 0.330749 MAX 0.349613 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30305.8 LDB: =============== DONE WITH MIGRATION ================ 30305.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41815500 414.449 196.183 440.131 196.183 553.938 196.801 440.131 196.801 171.347 GPRESSURE: 41815500 397.406 98.3652 392.208 140.068 652.687 215.156 374.833 210.805 215.371 PRESSAVG: 41815500 5.68502 10.9675 -38.2827 10.9675 46.9216 7.90572 -38.2827 7.90572 -47.5231 GPRESSAVG: 41815500 6.70695 10.7088 -38.9559 10.4053 46.8894 8.63997 -36.7045 9.83672 -48.1342 TIMING: 41815500 CPU: 30305.1, 0.00966317/step Wall: 30305.1, 0.00966317/step, 21.9689 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41815500 1904.7348 10468.7906 6947.6209 104.8365 -81417.7947 586.9449 0.0000 0.0000 24495.0031 -36909.8638 311.2857 -61404.8669 -36726.1495 310.9892 379.9117 421.8214 348987.6075 1.6945 1.8207 PRESSURE: 41816000 -486.51 444.101 117.418 444.101 38.7444 68.5244 117.418 68.5244 -96.0333 GPRESSURE: 41816000 -286.908 369.102 113.028 408.527 -38.1522 103.921 127.068 16.8168 -210.209 PRESSAVG: 41816000 -9.93332 42.9228 58.4329 42.9228 -5.03917 0.298304 58.4329 0.298304 25.5012 GPRESSAVG: 41816000 -8.60677 43.0793 59.5954 41.7758 -6.87257 -0.677714 59.2792 0.930741 25.1602 TIMING: 41816000 CPU: 30309.9, 0.00964099/step Wall: 30309.9, 0.00964099/step, 21.9172 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41816000 1910.8879 10491.3857 6915.9768 85.3271 -81327.4254 611.3674 0.0000 0.0000 24551.8314 -36760.6491 312.0079 -61312.4805 -36578.8281 311.0546 -181.2663 -178.4232 350530.4021 3.5096 3.2269 PRESSURE: 41816500 183.87 293.032 -367.426 293.032 52.4659 -164.513 -367.426 -164.513 -338.848 GPRESSURE: 41816500 249.825 243.158 -181.534 381.456 -29.1423 -81.6234 -195.175 -400.139 -221.97 PRESSAVG: 41816500 11.04 -8.54993 -15.5996 -8.54993 -36.6766 10.9202 -15.5996 10.9202 -10.539 GPRESSAVG: 41816500 9.53574 -9.17686 -15.8447 -6.97179 -37.0739 10.5656 -18.85 12.303 -10.1516 TIMING: 41816500 CPU: 30314.8, 0.00968638/step Wall: 30314.8, 0.00968638/step, 22.019 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41816500 1856.5297 10449.9685 6907.1140 82.8082 -80981.4750 424.7598 0.0000 0.0000 24394.2301 -36866.0648 310.0051 -61260.2949 -36692.2521 311.0420 -34.1707 -0.4289 350480.0120 -12.0586 -12.5632 LDB: ============= START OF LOAD BALANCING ============== 30320.9 LDB: ============== END OF LOAD BALANCING =============== 30320.9 LDB: =============== DONE WITH MIGRATION ================ 30320.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30321.3 LDB: Largest compute 78 load 0.046675 is 14.1% of average load 0.329978 LDB: Average compute 0.012498 is 3.8% of average load 0.329978 LDB: TIME 30321.3 LOAD: AVG 0.329978 MAX 0.355935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30321.3 LOAD: AVG 0.329978 MAX 0.355935 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30321.3 LOAD: AVG 0.329978 MAX 0.349113 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30321.3 LDB: =============== DONE WITH MIGRATION ================ 30321.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41817000 -272.012 -212.685 365.123 -212.685 -197.921 222.131 365.123 222.131 -332.361 GPRESSURE: 41817000 -137.815 -94.968 379.587 -28.1779 -287.74 348.053 253.398 303.898 -314.765 PRESSAVG: 41817000 -60.2182 -17.0426 68.6311 -17.0426 9.55716 -11.3232 68.6311 -11.3232 7.33001 GPRESSAVG: 41817000 -59.94 -15.9035 70.3792 -14.9653 10.4217 -12.1297 69.3368 -11.078 7.57322 TIMING: 41817000 CPU: 30319.7, 0.00980346/step Wall: 30319.7, 0.00980346/step, 22.2838 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41817000 1897.3280 10413.0493 6862.6896 93.8792 -81292.1303 536.2143 0.0000 0.0000 24584.3181 -36904.6518 312.4207 -61488.9700 -36721.8418 311.9757 -267.4311 -246.7736 349398.8233 -14.4437 -13.9817 PRESSURE: 41817500 -64.8043 -136.31 86.2504 -136.31 121.042 152.902 86.2504 152.902 28.9262 GPRESSURE: 41817500 -63.4371 -162.736 18.3724 132.315 120.807 213.722 97.6103 216.656 80.2498 PRESSAVG: 41817500 -1.35607 -15.0468 9.93946 -15.0468 6.49787 2.38306 9.93946 2.38306 47.2357 GPRESSAVG: 41817500 -2.17628 -13.7229 8.81485 -16.1525 7.518 2.26838 10.7973 3.22032 46.7185 TIMING: 41817500 CPU: 30324.5, 0.00965094/step Wall: 30324.5, 0.00965094/step, 21.9358 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41817500 1866.4266 10508.9325 6912.1908 89.2364 -81450.5102 673.4647 0.0000 0.0000 24355.7901 -37044.4691 309.5165 -61400.2592 -36875.4753 309.8246 28.3880 45.8732 349292.8823 17.4592 17.3534 PRESSURE: 41818000 -572.203 105.857 285.318 105.857 -336.539 -264.469 285.318 -264.469 101.664 GPRESSURE: 41818000 -509.916 22.2174 344.53 228.764 -441.416 -158.831 619.858 -261.615 179.714 PRESSAVG: 41818000 40.7889 30.7489 -9.8211 30.7489 -52.6482 32.9333 -9.8211 32.9333 2.24533 GPRESSAVG: 41818000 40.7693 29.1463 -10.1165 32.7598 -53.6354 31.9617 -7.84222 34.3756 3.7675 TIMING: 41818000 CPU: 30329.4, 0.00979976/step Wall: 30329.4, 0.00979976/step, 22.2727 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41818000 1881.7261 10421.7466 6891.8665 87.6047 -81543.0951 474.2287 0.0000 0.0000 24525.0969 -37260.8257 311.6681 -61785.9226 -37090.3428 310.3340 -269.0258 -257.2060 349190.0599 -3.2046 -3.0329 PRESSURE: 41818500 90.7711 111.736 -96.469 111.736 250.042 -54.0929 -96.469 -54.0929 -470.168 GPRESSURE: 41818500 104.559 149.336 -230.557 -105.704 346.171 -225.204 -13.9287 -133.231 -432.511 PRESSAVG: 41818500 55.3981 84.8415 17.3089 84.8415 0.841242 -23.9428 17.3089 -23.9428 -12.2523 GPRESSAVG: 41818500 56.8012 86.4986 15.5971 84.7165 -0.0722666 -23.1227 16.8145 -23.5037 -13.665 TIMING: 41818500 CPU: 30334.3, 0.00976176/step Wall: 30334.3, 0.00976176/step, 22.185 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41818500 1859.2222 10365.0223 6924.2883 97.3200 -81714.5048 527.3906 0.0000 0.0000 24639.5587 -37301.7027 313.1227 -61941.2614 -37125.3443 309.9069 -43.1185 6.0730 348506.7218 14.6623 14.3546 LDB: ============= START OF LOAD BALANCING ============== 30336.5 LDB: ============== END OF LOAD BALANCING =============== 30336.5 LDB: =============== DONE WITH MIGRATION ================ 30336.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30336.9 LDB: Largest compute 78 load 0.046701 is 14.1% of average load 0.330749 LDB: Average compute 0.012510 is 3.8% of average load 0.330749 LDB: TIME 30336.9 LOAD: AVG 0.330749 MAX 0.360912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30336.9 LOAD: AVG 0.330749 MAX 0.360912 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30336.9 LOAD: AVG 0.330749 MAX 0.349725 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30336.9 LDB: =============== DONE WITH MIGRATION ================ 30336.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41819000 175.739 -99.1198 117.656 -99.1198 63.168 60.2174 117.656 60.2174 86.4038 GPRESSURE: 41819000 256.572 24.0665 85.2921 -11.1867 106.202 82.4138 150.842 136.95 74.6793 PRESSAVG: 41819000 -1.02729 74.4114 19.8175 74.4114 -53.2837 1.95672 19.8175 1.95672 2.70728 GPRESSAVG: 41819000 -2.03701 73.4349 18.7391 74.7205 -53.882 2.78952 20.2089 1.34661 0.68602 TIMING: 41819000 CPU: 30339.1, 0.00962686/step Wall: 30339.1, 0.00962686/step, 21.877 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41819000 1892.7456 10489.0370 6881.7927 87.7277 -81496.3216 503.6957 0.0000 0.0000 24553.0212 -37088.3017 312.0230 -61641.3229 -36896.0835 310.2620 108.4371 145.8178 348367.3110 -17.2012 -18.4110 PRESSURE: 41819500 399.997 -70.3336 -62.9361 -70.3336 -289.573 55.4838 -62.9361 55.4838 86.0873 GPRESSURE: 41819500 349.907 -1.99885 8.73451 -151.427 -228.089 54.4126 98.3124 -167.538 182.811 PRESSAVG: 41819500 51.4724 3.9228 45.3005 3.9228 -16.2252 -0.0630926 45.3005 -0.0630925 -16.2708 GPRESSAVG: 41819500 50.2103 2.75908 46.5885 6.20613 -15.609 0.250952 43.8008 0.415792 -17.067 TIMING: 41819500 CPU: 30343.9, 0.00959029/step Wall: 30343.9, 0.00959029/step, 21.7926 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41819500 1918.7194 10369.4086 6938.2201 86.1236 -81616.8719 636.5544 0.0000 0.0000 24624.5074 -37043.3385 312.9314 -61667.8459 -36859.7933 310.5658 65.5036 101.5433 350076.5634 6.3255 5.8448 PRESSURE: 41820000 -226.157 205.872 -349.699 205.872 -428.208 -297.736 -349.699 -297.736 245.891 GPRESSURE: 41820000 -121.65 248.607 -248.151 45.2507 -403.872 -383.12 -253.254 -142.676 229.438 PRESSAVG: 41820000 51.6784 -42.0745 40.4096 -42.0745 -41.7355 -60.971 40.4096 -60.971 -21.52 GPRESSAVG: 41820000 51.4041 -41.3398 41.3564 -41.374 -41.1379 -61.8117 38.8854 -59.3534 -21.8409 TIMING: 41820000 CPU: 30348.7, 0.00964236/step Wall: 30348.7, 0.00964236/step, 21.9096 hours remaining, 3932.648438 MB of memory 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 1889.8609 10371.9264 6857.2568 94.1044 -81319.3954 553.8691 0.0000 0.0000 24244.2493 -37308.1286 308.0991 -61552.3779 -37133.7000 310.0780 -136.1578 -98.6949 349889.6129 -3.8590 -3.8582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41820000 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 LDB: ============= START OF LOAD BALANCING ============== 30351.9 LDB: ============== END OF LOAD BALANCING =============== 30351.9 LDB: =============== DONE WITH MIGRATION ================ 30351.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30352.3 LDB: Largest compute 78 load 0.046937 is 14.2% of average load 0.329790 LDB: Average compute 0.012419 is 3.8% of average load 0.329790 LDB: TIME 30352.3 LOAD: AVG 0.32979 MAX 0.356346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30352.3 LOAD: AVG 0.32979 MAX 0.356346 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30352.3 LOAD: AVG 0.32979 MAX 0.349211 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30352.3 LDB: =============== DONE WITH MIGRATION ================ 30352.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41820500 -331.156 -33.0051 206.73 -33.0051 -238.915 -161.425 206.73 -161.425 325.832 GPRESSURE: 41820500 -134.009 196.604 241.345 -47.0163 -277.286 -210.058 331.479 -203.515 271.185 PRESSAVG: 41820500 -45.1061 -11.6612 -21.6995 -11.6612 -3.46117 -19.7567 -21.6995 -19.7567 6.98304 GPRESSAVG: 41820500 -44.3411 -11.5313 -21.306 -14.1983 -3.47412 -19.359 -22.377 -22.1495 5.68248 TIMING: 41820500 CPU: 30353.6, 0.0096628/step Wall: 30353.6, 0.0096628/step, 21.9547 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41820500 1880.2458 10498.5272 6899.0890 95.6612 -81407.3034 661.5021 0.0000 0.0000 24315.0606 -37057.2176 308.9990 -61372.2782 -36880.2671 309.6007 -81.4128 -46.7035 350206.9652 -13.8614 -14.0443 PRESSURE: 41821000 107.982 14.3315 -131.055 14.3315 -203.918 69.4077 -131.055 69.4077 -115.577 GPRESSURE: 41821000 73.7482 -107.072 -243.697 -44.4647 -191.361 56.2931 -21.3498 53.511 -28.2925 PRESSAVG: 41821000 64.5203 27.2478 -0.457086 27.2478 -20.7663 22.433 -0.457086 22.433 -11.3732 GPRESSAVG: 41821000 64.8366 26.7502 -2.1796 27.9069 -21.7823 21.7425 0.657416 22.8845 -10.651 TIMING: 41821000 CPU: 30358.4, 0.00966915/step Wall: 30358.4, 0.00966915/step, 21.9678 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41821000 1942.8750 10380.7613 6882.9746 89.8563 -81443.8298 528.3933 0.0000 0.0000 24410.0394 -37208.9300 310.2060 -61618.9694 -37030.7713 310.6766 -70.5043 -48.6350 348759.1463 10.7936 10.8011 PRESSURE: 41821500 147.829 -325.743 -247.711 -325.743 -401.325 201.706 -247.711 201.706 -471.664 GPRESSURE: 41821500 153.176 -386.966 -86.6761 -336.549 -341.518 258.454 -215.199 154.214 -461.195 PRESSAVG: 41821500 76.8148 -30.6901 4.07023 -30.6901 -64.9718 66.4077 4.07023 66.4077 -1.76817 GPRESSAVG: 41821500 76.702 -29.3469 6.38133 -31.0598 -63.9207 69.2874 4.48191 66.8192 -1.37079 TIMING: 41821500 CPU: 30363.2, 0.00954902/step Wall: 30363.2, 0.00954901/step, 21.6935 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41821500 1890.8410 10457.8381 6896.5320 102.1425 -81371.3797 526.2054 0.0000 0.0000 24447.2074 -37050.6134 310.6783 -61497.8208 -36881.9780 309.9220 -241.7200 -216.5124 348779.8726 3.3583 3.8035 LDB: ============= START OF LOAD BALANCING ============== 30367.3 LDB: ============== END OF LOAD BALANCING =============== 30367.3 LDB: =============== DONE WITH MIGRATION ================ 30367.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30367.6 LDB: Largest compute 78 load 0.043621 is 13.2% of average load 0.330515 LDB: Average compute 0.012494 is 3.8% of average load 0.330515 LDB: TIME 30367.6 LOAD: AVG 0.330515 MAX 0.350038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30367.6 LOAD: AVG 0.330515 MAX 0.350038 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30367.6 LOAD: AVG 0.330515 MAX 0.350038 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30367.7 LDB: =============== DONE WITH MIGRATION ================ 30367.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41822000 96.1284 -158.267 33.0466 -158.267 37.4255 -268.956 33.0466 -268.956 -72.5027 GPRESSURE: 41822000 160.898 87.4374 -32.5477 -310.853 -82.823 24.522 130.47 -167.713 19.8691 PRESSAVG: 41822000 28.4502 -6.16242 4.5858 -6.16242 -108.474 11.5301 4.5858 11.5301 -14.9813 GPRESSAVG: 41822000 28.3901 -5.33142 3.2725 -2.67042 -109.921 11.1092 5.61193 10.3755 -14.1421 TIMING: 41822000 CPU: 30368, 0.00958675/step Wall: 30368, 0.00958675/step, 21.7779 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41822000 1902.0524 10498.7080 6861.1804 97.2060 -81466.2459 546.8108 0.0000 0.0000 24337.9955 -37222.2928 309.2904 -61560.2884 -37043.3816 310.2055 20.3504 32.6480 350392.7500 -31.6682 -31.8909 PRESSURE: 41822500 274.129 51.535 73.681 51.535 488.282 -128.719 73.681 -128.719 473.254 GPRESSURE: 41822500 446.913 37.5866 144.065 166.383 429.761 -102.417 2.08823 -265.569 478.088 PRESSAVG: 41822500 -46.7281 26.0552 21.4183 26.0552 -13.5241 23.6525 21.4183 23.6525 4.62009 GPRESSAVG: 41822500 -46.2102 24.9143 20.6794 25.3824 -14.2248 22.9256 20.4115 26.1704 5.92748 TIMING: 41822500 CPU: 30372.7, 0.0095534/step Wall: 30372.7, 0.0095534/step, 21.7008 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41822500 1896.3596 10241.5170 6909.5206 88.8107 -81357.5038 720.0950 0.0000 0.0000 24539.3968 -36961.8040 311.8498 -61501.2008 -36782.8081 309.9586 411.8886 451.5876 349626.7571 -18.5441 -18.1692 PRESSURE: 41823000 -36.8794 -138.576 198.402 -138.576 -742.377 115.317 198.402 115.317 -168.884 GPRESSURE: 41823000 -222.328 33.098 189.485 -210.82 -570.038 59.3788 -4.53472 156.598 -149.149 PRESSAVG: 41823000 -45.6144 59.8132 -29.0544 59.8132 59.766 32.9061 -29.0544 32.9061 12.4943 GPRESSAVG: 41823000 -45.8857 62.9115 -29.1175 59.4531 58.3506 33.1059 -29.4469 32.7392 11.4003 TIMING: 41823000 CPU: 30377.5, 0.00956562/step Wall: 30377.5, 0.00956562/step, 21.7273 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41823000 1920.9062 10336.4944 6926.9883 81.4058 -81322.9233 558.1978 0.0000 0.0000 24589.3674 -36909.5634 312.4849 -61498.9308 -36734.3152 311.1325 -316.0467 -313.8382 350073.2341 8.8820 7.9551 LDB: ============= START OF LOAD BALANCING ============== 30382.6 LDB: ============== END OF LOAD BALANCING =============== 30382.6 LDB: =============== DONE WITH MIGRATION ================ 30382.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30383 LDB: Largest compute 119 load 0.040519 is 12.2% of average load 0.331228 LDB: Average compute 0.012498 is 3.8% of average load 0.331228 LDB: TIME 30383 LOAD: AVG 0.331228 MAX 0.352904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30383 LOAD: AVG 0.331228 MAX 0.352904 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30383 LOAD: AVG 0.331228 MAX 0.350135 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30383 LDB: =============== DONE WITH MIGRATION ================ 30383 Info: useSync: 1 useProxySync: 0 PRESSURE: 41823500 -693.439 -88.5531 62.9753 -88.5531 -206.148 244.001 62.9753 244.001 171.382 GPRESSURE: 41823500 -582.701 5.81811 -72.8333 -72.0248 -293.419 219.244 185.092 265.54 198.505 PRESSAVG: 41823500 -43.8214 4.52482 -68.3073 4.52482 78.7495 -10.9145 -68.3073 -10.9145 17.6286 GPRESSAVG: 41823500 -42.1605 2.52313 -66.95 3.22254 77.3946 -13.5366 -68.3411 -11.7001 15.8304 TIMING: 41823500 CPU: 30382.3, 0.00963467/step Wall: 30382.3, 0.00963467/step, 21.8827 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41823500 1896.3031 10545.4089 6942.6733 93.9867 -81486.6869 483.9804 0.0000 0.0000 24273.4327 -37250.9018 308.4699 -61524.3345 -37083.3862 309.8347 -242.7350 -225.8717 348430.0831 17.5189 17.0215 PRESSURE: 41824000 -203.078 18.88 -152.31 18.88 -167.651 77.3601 -152.31 77.3601 135.226 GPRESSURE: 41824000 -112.42 189.762 -166.847 29.9637 -121.914 -121.785 -199.508 242.996 64.8092 PRESSAVG: 41824000 -11.7019 -41.1371 3.88811 -41.1371 47.5788 -34.1845 3.88811 -34.1845 14.0987 GPRESSAVG: 41824000 -11.664 -38.7963 3.85801 -40.1014 49.6377 -33.8842 3.85036 -32.6538 14.7806 TIMING: 41824000 CPU: 30387.1, 0.00962579/step Wall: 30387.1, 0.00962579/step, 21.8612 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41824000 1837.1819 10368.2262 6901.2922 90.1861 -81674.5249 571.5636 0.0000 0.0000 24567.2183 -37338.8565 312.2034 -61906.0748 -37156.5073 310.3514 -78.5008 -56.5081 347992.5953 16.6585 17.5848 PRESSURE: 41824500 291.519 143.31 -176.484 143.31 -27.807 186.759 -176.484 186.759 -133.42 GPRESSURE: 41824500 270.715 61.16 -12.8291 115.272 -232.735 42.7142 -180.598 202.547 98.7372 PRESSAVG: 41824500 31.0997 37.6035 -49.0347 37.6035 -29.3844 21.4671 -49.0347 21.4671 11.9931 GPRESSAVG: 41824500 32.4237 37.847 -48.2031 36.2067 -27.8788 23.717 -47.7287 21.9622 12.8104 TIMING: 41824500 CPU: 30391.9, 0.00958676/step Wall: 30391.9, 0.00958677/step, 21.7713 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41824500 1915.3864 10520.1390 6926.0519 86.8805 -81532.2614 530.0441 0.0000 0.0000 24272.5359 -37281.2236 308.4585 -61553.7595 -37112.9086 310.1897 43.4308 45.5723 348611.8628 4.5695 5.7851 LDB: ============= START OF LOAD BALANCING ============== 30397.9 LDB: ============== END OF LOAD BALANCING =============== 30397.9 LDB: =============== DONE WITH MIGRATION ================ 30397.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30398.3 LDB: Largest compute 2557 load 0.043174 is 13.0% of average load 0.331059 LDB: Average compute 0.012478 is 3.8% of average load 0.331059 LDB: TIME 30398.3 LOAD: AVG 0.331059 MAX 0.357499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30398.3 LOAD: AVG 0.331059 MAX 0.357499 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30398.3 LOAD: AVG 0.331059 MAX 0.350126 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30398.3 LDB: =============== DONE WITH MIGRATION ================ 30398.3 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 18.3156 280.556 -175.212 280.556 33.1971 34.7115 -175.212 34.7115 206.738 GPRESSURE: 41825000 24.4268 260.32 -61.278 259.396 47.9085 37.8949 -190.238 102.583 174.648 PRESSAVG: 41825000 18.6839 27.3498 -1.72843 27.3498 32.9597 -34.0751 -1.72843 -34.0751 -8.06915 GPRESSAVG: 41825000 17.2995 28.669 -1.01812 27.0502 32.51 -33.7881 -2.37846 -33.9502 -7.83505 TIMING: 41825000 CPU: 30396.7, 0.00960438/step Wall: 30396.7, 0.00960438/step, 21.81 hours remaining, 3932.648438 MB of memory 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 1910.2942 10295.7272 6874.7347 73.8216 -81203.3324 428.3658 0.0000 0.0000 24440.5882 -37179.8008 310.5942 -61620.3890 -37001.6479 309.8364 86.0836 82.3277 350089.6950 14.5248 13.9915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41825000 PRESSURE: 41825500 56.3005 307.734 -158.975 307.734 430.621 28.0931 -158.975 28.0931 272.252 GPRESSURE: 41825500 135.564 218.33 -194.63 261.102 450.506 153.304 -57.1716 -148.188 247.492 PRESSAVG: 41825500 39.7679 61.2139 36.5199 61.2139 -61.684 -37.1805 36.5199 -37.1805 1.28312 GPRESSAVG: 41825500 38.9469 61.0758 37.0002 60.7988 -61.645 -35.5992 38.2031 -37.7538 1.10499 TIMING: 41825500 CPU: 30401.5, 0.00959775/step Wall: 30401.5, 0.00959775/step, 21.7935 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41825500 1860.3879 10445.2968 6909.1335 92.7518 -81502.2797 607.1751 0.0000 0.0000 24342.5002 -37245.0345 309.3477 -61587.5347 -37067.7208 309.5753 253.0577 277.8539 349156.5029 -6.8777 -7.1977 PRESSURE: 41826000 217.133 -182.144 127.853 -182.144 197.479 189.854 127.853 189.854 -47.0366 GPRESSURE: 41826000 75.3009 -213.095 236.408 -246.542 285.125 108.416 158.809 124.444 30.757 PRESSAVG: 41826000 20.2683 -1.93216 101.671 -1.93216 -29.3983 -28.0947 101.671 -28.0947 26.5858 GPRESSAVG: 41826000 21.3292 -2.26981 99.8491 -3.0894 -28.2991 -27.1623 102.549 -29.1907 26.0537 TIMING: 41826000 CPU: 30406.3, 0.00960975/step Wall: 30406.3, 0.00960975/step, 21.8195 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41826000 1892.3629 10504.7320 6934.0276 89.1937 -81209.8637 547.5889 0.0000 0.0000 24260.3230 -36981.6356 308.3033 -61241.9587 -36818.6304 309.5684 122.5252 130.3942 349666.1403 5.8186 6.3613 PRESSURE: 41826500 225.414 227.718 51.7462 227.718 -502.38 -73.0247 51.7462 -73.0247 87.6449 GPRESSURE: 41826500 189.4 247.561 -30.8452 298.591 -403.196 -112.257 49.0734 -224.042 81.9258 PRESSAVG: 41826500 63.7074 20.9879 56.9489 20.9879 -78.8128 36.5612 56.9489 36.5612 -10.7221 GPRESSAVG: 41826500 62.6118 22.3117 55.7818 22.657 -77.2189 35.88 56.7413 37.4128 -10.7001 TIMING: 41826500 CPU: 30411.1, 0.0095509/step Wall: 30411.1, 0.0095509/step, 21.6845 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41826500 1900.3268 10425.3400 6876.7226 92.4790 -81033.8134 228.3253 0.0000 0.0000 24483.8367 -37026.7830 311.1438 -61510.6197 -36844.1084 310.3979 -63.1067 -43.9565 349451.9742 -8.6092 -8.4357 LDB: ============= START OF LOAD BALANCING ============== 30413.3 LDB: ============== END OF LOAD BALANCING =============== 30413.3 LDB: =============== DONE WITH MIGRATION ================ 30413.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30413.7 LDB: Largest compute 78 load 0.044264 is 13.3% of average load 0.333246 LDB: Average compute 0.012535 is 3.8% of average load 0.333246 LDB: TIME 30413.7 LOAD: AVG 0.333246 MAX 0.360883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30413.7 LOAD: AVG 0.333246 MAX 0.360883 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30413.7 LOAD: AVG 0.333246 MAX 0.351616 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30413.7 LDB: =============== DONE WITH MIGRATION ================ 30413.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41827000 -202.748 -101.643 -134.581 -101.643 -46.233 243.794 -134.581 243.794 456.509 GPRESSURE: 41827000 -153.804 81.6401 -225.435 -106.654 -87.7158 217.886 -76.1514 225.86 470.777 PRESSAVG: 41827000 18.9877 49.8473 48.3375 49.8473 0.700591 -44.2143 48.3375 -44.2143 -8.40757 GPRESSAVG: 41827000 21.2408 48.5796 51.5988 50.5594 -0.233256 -43.1353 49.583 -42.9317 -8.61962 TIMING: 41827000 CPU: 30416, 0.00967037/step Wall: 30416, 0.00967037/step, 21.9544 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41827000 1916.1963 10492.9154 6899.7584 86.3994 -81012.0923 352.6845 0.0000 0.0000 24351.0568 -36913.0815 309.4564 -61264.1383 -36739.8371 309.8718 69.1758 76.4192 349907.3976 3.7602 4.1293 PRESSURE: 41827500 139.984 40.7251 -251.611 40.7251 -79.8445 132.002 -251.611 132.002 669.735 GPRESSURE: 41827500 107.951 68.4444 -166.22 36.5154 15.1354 231.311 -206.577 -54.1519 684.738 PRESSAVG: 41827500 -10.242 -18.0103 15.5323 -18.0103 36.9357 -62.0991 15.5323 -62.0991 -15.1392 GPRESSAVG: 41827500 -10.5111 -18.8058 14.4913 -19.5321 39.0587 -59.8342 14.2949 -64.9651 -15.9661 TIMING: 41827500 CPU: 30420.8, 0.00967447/step Wall: 30420.8, 0.00967447/step, 21.9624 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41827500 1848.4617 10407.9186 6916.5712 92.2501 -81064.0930 364.8388 0.0000 0.0000 24355.1751 -37078.8776 309.5087 -61434.0527 -36904.3763 310.9376 243.2915 269.2748 349916.7453 3.8515 4.1938 PRESSURE: 41828000 -465.073 70.2487 30.3124 70.2487 -29.0833 -124.987 30.3124 -124.987 278.195 GPRESSURE: 41828000 -402.22 21.1226 36.9925 116.077 -13.3082 -104.086 16.398 -86.5422 204.182 PRESSAVG: 41828000 -33.7144 19.1575 -0.212013 19.1575 0.486283 1.4911 -0.212013 1.4911 40.6937 GPRESSAVG: 41828000 -31.7691 18.7219 -0.996645 20.167 0.24052 -0.880358 0.908209 4.47998 40.4771 TIMING: 41828000 CPU: 30425.6, 0.00966877/step Wall: 30425.6, 0.00966877/step, 21.9481 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41828000 1880.1210 10435.5764 6932.3782 79.8188 -81441.2477 492.2461 0.0000 0.0000 24354.6611 -37266.4461 309.5022 -61621.1071 -37093.2191 310.0357 -71.9870 -70.4485 348921.9318 2.4885 2.9829 LDB: ============= START OF LOAD BALANCING ============== 30428.8 LDB: ============== END OF LOAD BALANCING =============== 30428.8 LDB: =============== DONE WITH MIGRATION ================ 30428.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30429.2 LDB: Largest compute 78 load 0.047033 is 14.2% of average load 0.331902 LDB: Average compute 0.012480 is 3.8% of average load 0.331902 LDB: TIME 30429.2 LOAD: AVG 0.331902 MAX 0.355138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30429.2 LOAD: AVG 0.331902 MAX 0.355138 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30429.2 LOAD: AVG 0.331902 MAX 0.351355 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30429.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30429.2 PRESSURE: 41828500 -226.542 -466.396 86.541 -466.396 -224.485 -10.0014 86.541 -10.0014 -372.851 GPRESSURE: 41828500 -250.564 -310.796 9.8643 -354.652 -78.754 52.1883 64.3294 1.468 -370.177 PRESSAVG: 41828500 -39.8558 70.046 42.5098 70.046 59.3372 -4.47699 42.5098 -4.47699 8.58395 GPRESSAVG: 41828500 -39.191 71.9472 42.8864 70.6393 58.5305 -3.5249 43.6668 -5.49425 8.49632 TIMING: 41828500 CPU: 30430.5, 0.00968035/step Wall: 30430.5, 0.00968035/step, 21.9731 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41828500 1897.6690 10347.0639 6936.5503 99.8159 -81278.0371 503.2505 0.0000 0.0000 24590.1045 -36903.5830 312.4942 -61493.6875 -36716.9208 310.4006 -274.6261 -233.1649 348208.4886 9.3551 9.2786 PRESSURE: 41829000 -93.6404 112.411 182.592 112.411 -508.383 -18.731 182.592 -18.731 -402.592 GPRESSURE: 41829000 -157.991 144.347 108.081 142.229 -399.739 -69.8535 183.378 73.6616 -319.101 PRESSAVG: 41829000 3.42432 5.4907 -17.0497 5.4907 -8.75718 -32.1043 -17.0497 -32.1043 10.0534 GPRESSAVG: 41829000 2.01984 5.37486 -15.4958 5.69117 -8.81456 -31.5349 -18.0078 -33.3552 10.3675 TIMING: 41829000 CPU: 30435.2, 0.00957039/step Wall: 30435.2, 0.00957039/step, 21.7221 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41829000 1899.4808 10452.2822 6931.0734 98.4819 -81645.5072 680.5490 0.0000 0.0000 24498.0654 -37085.5745 311.3246 -61583.6399 -36906.6878 310.9319 -334.8717 -292.2770 349920.9371 1.5735 1.1909 PRESSURE: 41829500 59.5683 333.768 -103.138 333.768 -302.365 -25.7253 -103.138 -25.7253 27.6424 GPRESSURE: 41829500 33.2619 256.995 -18.2918 313.408 -202.243 -64.1988 -101.219 -151.932 4.49718 PRESSAVG: 41829500 17.5956 32.5026 41.1572 32.5026 -36.4305 -19.7091 41.1572 -19.7091 7.10442 GPRESSAVG: 41829500 18.0584 31.9676 40.4704 31.4614 -37.447 -20.6288 40.2008 -23.3509 8.07985 TIMING: 41829500 CPU: 30440.1, 0.009651/step Wall: 30440.1, 0.009651/step, 21.9037 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41829500 1921.5248 10554.1237 6859.1362 90.1179 -81354.0165 602.6464 0.0000 0.0000 24430.1323 -36896.3353 310.4613 -61326.4675 -36717.6998 310.6326 -71.7181 -54.8281 350267.9226 -3.9102 -3.7696 LDB: ============= START OF LOAD BALANCING ============== 30444.2 LDB: ============== END OF LOAD BALANCING =============== 30444.2 LDB: =============== DONE WITH MIGRATION ================ 30444.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30444.6 LDB: Largest compute 78 load 0.049656 is 15.0% of average load 0.331115 LDB: Average compute 0.012529 is 3.8% of average load 0.331115 LDB: TIME 30444.6 LOAD: AVG 0.331115 MAX 0.347911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30444.6 LOAD: AVG 0.331115 MAX 0.347911 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30444.6 LOAD: AVG 0.331115 MAX 0.347911 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30444.6 LDB: =============== DONE WITH MIGRATION ================ 30444.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41830000 -151.652 92.1826 95.1037 92.1826 198.086 -79.4867 95.1037 -79.4867 570.777 GPRESSURE: 41830000 57.2252 50.5859 -41.6909 39.1589 149.719 -69.991 350.89 -88.6516 550.404 PRESSAVG: 41830000 -49.1839 -55.2674 70.8117 -55.2674 20.3412 -6.92816 70.8117 -6.92816 41.8206 GPRESSAVG: 41830000 -48.2977 -56.3444 69.4951 -54.3247 21.2586 -6.75694 70.9328 -5.96662 40.6162 TIMING: 41830000 CPU: 30444.9, 0.00963926/step Wall: 30444.9, 0.00963926/step, 21.8758 hours remaining, 3932.648438 MB of memory 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 1865.1170 10377.1391 6920.2684 86.1742 -81458.5377 605.9605 0.0000 0.0000 24577.3114 -37026.5670 312.3317 -61603.8784 -36842.8162 311.2784 205.7369 252.4493 349519.6222 4.3260 4.5257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41830000 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: 41830500 195.705 265.094 -143.365 265.094 214.87 37.8127 -143.365 37.8127 370.701 GPRESSURE: 41830500 233.678 292.843 -193.118 288.023 318.742 194.37 -151.927 -46.1116 376.024 PRESSAVG: 41830500 18.1506 -3.83269 48.6162 -3.83269 15.9396 -86.7238 48.6162 -86.7238 -12.2589 GPRESSAVG: 41830500 18.6394 -4.26355 48.1869 -5.79887 13.7135 -86.4019 47.9344 -86.7043 -12.6985 TIMING: 41830500 CPU: 30449.8, 0.00974999/step Wall: 30449.8, 0.00974999/step, 22.1257 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41830500 1877.1984 10485.5708 6969.9224 88.5706 -81677.6263 634.6596 0.0000 0.0000 24388.9762 -37232.7283 309.9383 -61621.7045 -37061.5641 310.5038 260.4255 309.4816 347896.5252 7.2771 6.5515 PRESSURE: 41831000 721.349 135.273 398.853 135.273 426.949 -96.012 398.853 -96.012 191.074 GPRESSURE: 41831000 735.567 -61.5829 463.245 23.8411 375.785 -99.7881 367.173 -246.572 315.63 PRESSAVG: 41831000 8.36235 -47.014 -31.4074 -47.014 -24.0787 -91.7978 -31.4074 -91.7978 6.67861 GPRESSAVG: 41831000 6.50415 -46.9196 -31.5902 -47.2551 -26.8593 -91.9433 -34.1965 -91.9817 5.57074 TIMING: 41831000 CPU: 30454.6, 0.00967032/step Wall: 30454.6, 0.00967032/step, 21.9436 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41831000 1856.3449 10452.7290 6879.7369 91.6303 -82046.8864 891.7159 0.0000 0.0000 24577.8596 -37296.8700 312.3386 -61874.7296 -37118.3506 310.2179 446.4577 475.6609 348113.7489 -3.0126 -4.9281 LDB: ============= START OF LOAD BALANCING ============== 30459.7 LDB: ============== END OF LOAD BALANCING =============== 30459.7 LDB: =============== DONE WITH MIGRATION ================ 30459.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30460.1 LDB: Largest compute 78 load 0.045854 is 13.8% of average load 0.332424 LDB: Average compute 0.012523 is 3.8% of average load 0.332424 LDB: TIME 30460.1 LOAD: AVG 0.332424 MAX 0.359097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30460.1 LOAD: AVG 0.332424 MAX 0.359097 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30460.1 LOAD: AVG 0.332424 MAX 0.35217 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30460.1 LDB: =============== DONE WITH MIGRATION ================ 30460.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41831500 -75.7376 -26.6512 -340.539 -26.6512 -246.339 61.4962 -340.539 61.4962 -117.169 GPRESSURE: 41831500 20.0653 90.0808 -307.851 -1.69603 -299.942 95.0311 -200.896 -185.171 -124.539 PRESSAVG: 41831500 14.7884 -14.9921 -63.2469 -14.9921 5.31869 -46.6282 -63.2469 -46.6282 -0.799151 GPRESSAVG: 41831500 13.9418 -14.4935 -65.1518 -18.0403 5.33604 -47.1498 -61.3876 -45.5672 -0.793118 TIMING: 41831500 CPU: 30459.4, 0.00967236/step Wall: 30459.4, 0.00967235/step, 21.9468 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41831500 1931.6770 10374.7008 6876.4249 78.7477 -81535.3425 566.8807 0.0000 0.0000 24189.2269 -37517.6845 307.3998 -61706.9114 -37351.4974 308.9489 -146.4151 -134.8050 349546.4131 6.4360 6.1616 PRESSURE: 41832000 -379.021 -242.334 118.73 -242.334 172.401 113.722 118.73 113.722 134.728 GPRESSURE: 41832000 -487.281 -239.874 107.94 -283.344 295.024 170.609 156.671 141.757 218.066 PRESSAVG: 41832000 5.62284 -52.2304 33.1148 -52.2304 1.5065 51.9827 33.1148 51.9827 -5.71134 GPRESSAVG: 41832000 7.38015 -53.0283 33.8704 -52.0514 2.51487 52.1766 31.5771 50.8162 -8.03093 TIMING: 41832000 CPU: 30464.2, 0.00958716/step Wall: 30464.2, 0.00958716/step, 21.7522 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41832000 1928.0633 10391.7502 6926.4246 87.2009 -81564.8411 672.9778 0.0000 0.0000 24299.9959 -37258.4285 308.8075 -61558.4244 -37077.4366 309.0119 -23.9638 8.6033 349768.2561 0.4727 0.6214 PRESSURE: 41832500 -310.203 -43.5813 -228.613 -43.5813 -262.418 138.992 -228.613 138.992 -421.227 GPRESSURE: 41832500 -319.139 149.132 -105.536 -154.81 -170.374 272.418 -137.071 53.2731 -449.701 PRESSAVG: 41832500 -28.4707 -30.1407 -35.89 -30.1407 36.6477 14.0028 -35.89 14.0028 23.8476 GPRESSAVG: 41832500 -29.4615 -28.958 -35.756 -30.8324 35.3976 13.5747 -36.016 13.7099 23.1006 TIMING: 41832500 CPU: 30469, 0.00960158/step Wall: 30469, 0.00960158/step, 21.7836 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41832500 1920.8100 10492.0176 6877.8422 81.7622 -81403.0481 549.7300 0.0000 0.0000 24371.3472 -37109.5389 309.7143 -61480.8861 -36927.4961 310.9445 -331.2825 -313.0712 348565.0668 10.6748 9.6789 LDB: ============= START OF LOAD BALANCING ============== 30475 LDB: ============== END OF LOAD BALANCING =============== 30475 LDB: =============== DONE WITH MIGRATION ================ 30475 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30475.4 LDB: Largest compute 78 load 0.045443 is 13.7% of average load 0.331698 LDB: Average compute 0.012545 is 3.8% of average load 0.331698 LDB: TIME 30475.4 LOAD: AVG 0.331698 MAX 0.358032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30475.4 LOAD: AVG 0.331698 MAX 0.358032 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30475.4 LOAD: AVG 0.331698 MAX 0.351037 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30475.4 LDB: =============== DONE WITH MIGRATION ================ 30475.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41833000 137.109 131.941 -2.05168 131.941 266.906 -415.504 -2.05168 -415.504 -36.1268 GPRESSURE: 41833000 107.446 320.047 -157.224 90.0914 445.462 -212.317 11.4686 -225.694 -134.209 PRESSAVG: 41833000 -30.4074 12.8524 0.242603 12.8524 45.6751 26.897 0.242603 26.897 13.7975 GPRESSAVG: 41833000 -30.0031 11.3019 1.65971 14.6361 45.6388 27.3115 -1.92914 27.3465 14.3582 TIMING: 41833000 CPU: 30473.8, 0.0095882/step Wall: 30473.8, 0.0095882/step, 21.7519 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41833000 1925.6863 10285.4193 6832.0602 93.9959 -81501.4568 555.2593 0.0000 0.0000 24140.0157 -37669.0201 306.7745 -61809.0358 -37487.7989 308.8393 122.6295 139.5664 348933.2306 9.6884 9.9980 PRESSURE: 41833500 -197.674 156.286 307.877 156.286 123.024 144.925 307.877 144.925 66.0651 GPRESSURE: 41833500 -56.1444 262.931 182.295 151.833 136.262 62.2851 457.699 76.4423 10.7115 PRESSAVG: 41833500 -59.5177 15.3514 -1.43049 15.3514 53.9793 22.2942 -1.43049 22.2942 7.90782 GPRESSAVG: 41833500 -59.0778 17.469 -3.22572 16.7002 53.8484 21.4034 -1.01816 19.8745 7.73487 TIMING: 41833500 CPU: 30478.6, 0.00961173/step Wall: 30478.6, 0.00961173/step, 21.804 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41833500 1870.0606 10529.4658 6898.3684 87.3031 -81985.9627 857.4925 0.0000 0.0000 24358.8602 -37384.4121 309.5556 -61743.2723 -37221.4777 308.7446 -2.8616 30.2764 348278.1839 0.7898 0.8352 PRESSURE: 41834000 -224.526 278.409 -146.981 278.409 -109.431 479.441 -146.981 479.441 146.451 GPRESSURE: 41834000 -111.121 107.971 -171.45 244.35 -72.0484 493.293 -88.18 153.322 93.1832 PRESSAVG: 41834000 -18.2869 -25.2545 74.1983 -25.2545 28.1998 -65.2673 74.1983 -65.2673 -13.734 GPRESSAVG: 41834000 -21.2095 -26.3127 74.6781 -25.4092 29.2928 -65.2875 72.8153 -64.7444 -12.702 TIMING: 41834000 CPU: 30483.5, 0.00969222/step Wall: 30483.5, 0.00969222/step, 21.9852 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41834000 1918.2397 10495.6235 6890.1387 89.0029 -81459.9803 513.9147 0.0000 0.0000 24423.8196 -37129.2413 310.3811 -61553.0608 -36949.0640 310.4555 -62.5020 -29.9955 350432.8496 -1.2737 -1.5396 PRESSURE: 41834500 -107.3 115.783 215.231 115.783 -123.42 -54.7371 215.231 -54.7371 -121.946 GPRESSURE: 41834500 -267.322 24.4432 179.296 150.656 -67.4994 24.8076 111.569 39.1198 60.0485 PRESSAVG: 41834500 1.2856 -52.5374 7.0958 -52.5374 -7.83476 13.8822 7.0958 13.8822 13.4674 GPRESSAVG: 41834500 0.123306 -53.2683 7.64294 -50.6101 -7.76741 14.6616 6.88715 15.1601 14.8622 TIMING: 41834500 CPU: 30488.3, 0.00961328/step Wall: 30488.3, 0.00961328/step, 21.8048 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41834500 1925.7865 10367.4389 6920.8362 90.7331 -81519.9712 566.4281 0.0000 0.0000 24548.2181 -37100.5302 311.9620 -61648.7484 -36917.3878 310.0752 -117.5553 -91.5909 351091.4237 2.3061 2.4060 LDB: ============= START OF LOAD BALANCING ============== 30490.5 LDB: ============== END OF LOAD BALANCING =============== 30490.5 LDB: =============== DONE WITH MIGRATION ================ 30490.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30490.9 LDB: Largest compute 78 load 0.046575 is 14.2% of average load 0.329056 LDB: Average compute 0.012436 is 3.8% of average load 0.329056 LDB: TIME 30490.9 LOAD: AVG 0.329056 MAX 0.354644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30490.9 LOAD: AVG 0.329056 MAX 0.354644 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30490.9 LOAD: AVG 0.329056 MAX 0.348429 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30490.9 LDB: =============== DONE WITH MIGRATION ================ 30490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41835000 -408.387 -77.1672 -263.229 -77.1672 -242.786 110.2 -263.229 110.2 156.163 GPRESSURE: 41835000 -174.158 -109.5 -448.998 -110.93 -235.507 46.2826 -98.0823 56.3274 18.9943 PRESSAVG: 41835000 37.1947 -38.8044 -87.9056 -38.8044 28.6568 13.9919 -87.9056 13.9919 5.41126 GPRESSAVG: 41835000 36.9151 -37.9809 -87.4529 -36.9721 26.9203 12.6573 -87.2129 13.4065 5.81542 TIMING: 41835000 CPU: 30493.2, 0.00973426/step Wall: 30493.2, 0.00973426/step, 22.0778 hours remaining, 3932.648438 MB of memory 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 1962.5300 10462.4401 6961.8094 91.7011 -81467.9756 418.7170 0.0000 0.0000 24446.8994 -37123.8786 310.6744 -61570.7780 -36949.8332 310.7774 -165.0034 -130.2236 348989.9048 23.7543 23.2169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41835000 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: 41835500 339.53 -58.0267 -353.98 -58.0267 -88.1808 -597.048 -353.98 -597.048 -421.47 GPRESSURE: 41835500 278.443 -78.972 -334.002 -95.5177 -97.0741 -381.044 -445.566 -562.431 -402.503 PRESSAVG: 41835500 -3.75331 -71.8751 -70.5281 -71.8751 23.3915 -5.3939 -70.5281 -5.3939 -25.8234 GPRESSAVG: 41835500 -4.16086 -72.9689 -71.0806 -74.3833 24.4455 -5.79743 -71.3534 -5.59517 -25.272 TIMING: 41835500 CPU: 30498, 0.00974153/step Wall: 30498, 0.00974153/step, 22.093 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41835500 1903.3470 10497.4791 6978.4076 96.0959 -81451.3189 534.1618 0.0000 0.0000 24127.9581 -37313.8695 306.6212 -61441.8275 -37136.8180 309.8633 -56.7071 -73.7115 349958.2324 -2.0617 -1.6625 PRESSURE: 41836000 663.557 -200.508 -97.0847 -200.508 -66.594 447.925 -97.0847 447.925 -201.313 GPRESSURE: 41836000 655.518 -3.68945 -87.6687 -145.25 -169.936 397.953 -7.67182 281.348 -24.9878 PRESSAVG: 41836000 27.9082 -30.0897 -49.2137 -30.0897 2.19296 -16.717 -49.2137 -16.717 8.03501 GPRESSAVG: 41836000 26.7741 -28.7975 -49.2596 -28.0465 2.43549 -18.6518 -46.5533 -14.7418 9.59553 TIMING: 41836000 CPU: 30502.9, 0.00969065/step Wall: 30502.9, 0.00969065/step, 21.9762 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41836000 1959.6607 10439.9721 6942.0847 93.2505 -81803.2618 717.7731 0.0000 0.0000 24475.4381 -37175.0828 311.0371 -61650.5208 -36994.0843 310.4305 131.8834 153.5313 349958.5329 12.7121 12.9350 LDB: ============= START OF LOAD BALANCING ============== 30506 LDB: ============== END OF LOAD BALANCING =============== 30506 LDB: =============== DONE WITH MIGRATION ================ 30506 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30506.4 LDB: Largest compute 78 load 0.045072 is 13.6% of average load 0.331956 LDB: Average compute 0.012491 is 3.8% of average load 0.331956 LDB: TIME 30506.4 LOAD: AVG 0.331956 MAX 0.364502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30506.4 LOAD: AVG 0.331956 MAX 0.364502 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30506.4 LOAD: AVG 0.331956 MAX 0.351613 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30506.4 LDB: =============== DONE WITH MIGRATION ================ 30506.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41836500 28.7037 -221.374 -426.093 -221.374 166.449 215.582 -426.093 215.582 -113.275 GPRESSURE: 41836500 94.4414 -175.876 -352.792 -22.7318 172.526 126.218 -365.165 112.02 -80.7734 PRESSAVG: 41836500 9.60355 -32.0982 27.3903 -32.0982 -10.8348 25.3209 27.3903 25.3209 -8.42134 GPRESSAVG: 41836500 12.1143 -32.0694 28.3736 -32.61 -10.9305 25.3491 26.8689 25.0122 -8.11211 TIMING: 41836500 CPU: 30507.7, 0.00969614/step Wall: 30507.7, 0.00969614/step, 21.9873 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41836500 1887.5281 10513.4684 6896.6486 107.4723 -81220.9603 445.9068 0.0000 0.0000 24607.3431 -36762.5929 312.7133 -61369.9360 -36590.3490 310.9846 27.2926 62.0647 349873.3483 -3.2175 -2.3094 PRESSURE: 41837000 677.07 69.3186 110.244 69.3186 424.832 326.078 110.244 326.078 -111.936 GPRESSURE: 41837000 832.914 -91.1771 -6.50929 37.5987 300.732 377.801 131.635 168.201 -94.0898 PRESSAVG: 41837000 -2.96266 -34.6282 26.108 -34.6282 -8.65217 44.5784 26.108 44.5784 -5.68757 GPRESSAVG: 41837000 -3.38043 -34.3602 26.1759 -34.0506 -7.58291 44.4878 24.0745 43.7632 -5.41923 TIMING: 41837000 CPU: 30512.5, 0.00964529/step Wall: 30512.5, 0.00964529/step, 21.8707 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41837000 1853.4890 10435.6822 6909.2952 85.0111 -81689.8720 634.5881 0.0000 0.0000 24566.6890 -37205.1176 312.1967 -61771.8066 -37025.2737 311.9756 329.9885 346.5187 347978.7752 -5.7675 -5.4609 PRESSURE: 41837500 -4.96752 36.6653 210.535 36.6653 -616.57 -220.992 210.535 -220.992 -46.2219 GPRESSURE: 41837500 27.882 -148.433 206.072 131.627 -419.619 -31.3581 254.938 -299.092 -171.597 PRESSAVG: 41837500 -60.3686 14.4437 1.3136 14.4437 5.64026 -37.3851 1.3136 -37.3851 -6.44928 GPRESSAVG: 41837500 -60.0981 14.8316 1.74435 13.1988 6.68296 -37.9138 3.82466 -36.7582 -5.74011 TIMING: 41837500 CPU: 30517.4, 0.00971214/step Wall: 30517.4, 0.00971214/step, 22.0209 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41837500 1839.2632 10452.1471 6958.2434 102.2996 -81464.0618 463.6000 0.0000 0.0000 24368.2759 -37280.2326 309.6752 -61648.5085 -37107.5817 310.6841 -222.5865 -187.7781 349372.9740 -20.3925 -19.7184 LDB: ============= START OF LOAD BALANCING ============== 30521.5 LDB: ============== END OF LOAD BALANCING =============== 30521.5 LDB: =============== DONE WITH MIGRATION ================ 30521.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30521.9 LDB: Largest compute 116 load 0.042412 is 12.8% of average load 0.332090 LDB: Average compute 0.012556 is 3.8% of average load 0.332090 LDB: TIME 30521.9 LOAD: AVG 0.33209 MAX 0.356268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30521.9 LOAD: AVG 0.33209 MAX 0.356268 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30521.9 LOAD: AVG 0.33209 MAX 0.351517 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30521.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30521.9 PRESSURE: 41838000 256.634 42.916 -74.4302 42.916 55.2265 332.715 -74.4302 332.715 -20.0104 GPRESSURE: 41838000 267.678 52.7205 -160.216 -14.0042 72.0712 261.431 102.982 348.527 21.3801 PRESSAVG: 41838000 7.6969 -24.0434 -16.4975 -24.0434 -22.8114 -8.89712 -16.4975 -8.89712 1.59037 GPRESSAVG: 41838000 7.05084 -23.2778 -18.7677 -26.5149 -23.8735 -9.57339 -16.9559 -8.33313 1.55551 TIMING: 41838000 CPU: 30522.2, 0.00966198/step Wall: 30522.2, 0.00966198/step, 21.9059 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41838000 1885.1044 10575.2879 6925.7937 93.4818 -81596.8702 554.7941 0.0000 0.0000 24217.7644 -37344.6439 307.7625 -61562.4083 -37175.2059 310.0562 97.2833 120.3765 348444.0101 -4.5080 -5.0891 PRESSURE: 41838500 -508.163 -66.2922 26.001 -66.2922 -399.644 473.138 26.001 473.138 -280.702 GPRESSURE: 41838500 -513.562 24.4744 55.8775 -12.5296 -419.399 398.127 165.108 740.982 -150.49 PRESSAVG: 41838500 -32.3598 -27.1026 -8.71002 -27.1026 18.565 32.5355 -8.71002 32.5355 -33.6719 GPRESSAVG: 41838500 -31.8815 -25.5144 -6.8122 -26.6745 18.8081 32.4423 -8.41893 33.9199 -35.557 TIMING: 41838500 CPU: 30527, 0.00961377/step Wall: 30527, 0.00961377/step, 21.7952 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41838500 1888.7770 10398.9193 6935.3080 85.8682 -81357.9739 290.6949 0.0000 0.0000 24466.8503 -37291.5562 310.9279 -61758.4065 -37112.7262 309.5274 -396.1696 -361.1504 350189.4480 -15.8222 -16.2101 PRESSURE: 41839000 501.18 -346.639 178.921 -346.639 -189.764 -101.583 178.921 -101.583 -65.3977 GPRESSURE: 41839000 339 -251.369 207.826 -189.924 -15.4274 -54.916 117.542 -49.4722 -1.79282 PRESSAVG: 41839000 70.189 6.2914 -8.16175 6.2914 -42.4509 44.8962 -8.16175 44.8962 25.2057 GPRESSAVG: 41839000 68.6866 9.0371 -7.61796 6.80467 -40.7881 46.4666 -8.5083 44.4622 25.182 TIMING: 41839000 CPU: 30531.9, 0.00963287/step Wall: 30531.9, 0.00963287/step, 21.8372 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41839000 1882.1201 10499.2621 6941.4263 95.8641 -81320.0252 487.3787 0.0000 0.0000 24307.4628 -37106.5111 308.9024 -61413.9739 -36931.4865 310.5538 82.0059 107.2601 348845.3875 17.6479 17.6935 LDB: ============= START OF LOAD BALANCING ============== 30536.9 LDB: ============== END OF LOAD BALANCING =============== 30536.9 LDB: =============== DONE WITH MIGRATION ================ 30536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30537.3 LDB: Largest compute 2465 load 0.042513 is 12.9% of average load 0.329715 LDB: Average compute 0.012462 is 3.8% of average load 0.329715 LDB: TIME 30537.3 LOAD: AVG 0.329715 MAX 0.351333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30537.3 LOAD: AVG 0.329715 MAX 0.351333 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30537.3 LOAD: AVG 0.329715 MAX 0.34868 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30537.3 LDB: =============== DONE WITH MIGRATION ================ 30537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41839500 213.169 151.303 -355.203 151.303 321.157 152.453 -355.203 152.453 694.01 GPRESSURE: 41839500 251.213 243.914 -275.086 -27.3807 249.537 112.76 -263.138 128.505 777.534 PRESSAVG: 41839500 99.2527 -67.7038 -8.35271 -67.7038 -102.707 -5.27055 -8.35271 -5.27055 7.01389 GPRESSAVG: 41839500 98.3721 -68.1012 -10.3486 -68.5515 -102.294 -4.65905 -9.40041 -5.88891 7.92317 TIMING: 41839500 CPU: 30536.7, 0.00968002/step Wall: 30536.7, 0.00968002/step, 21.9427 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41839500 1883.4211 10390.1927 6913.9762 89.8723 -81368.9235 601.7697 0.0000 0.0000 24404.0344 -37085.6572 310.1296 -61489.6916 -36907.9938 310.2908 409.4453 426.0946 351021.7762 1.1867 1.3338 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 444.495 -119.137 -56.2185 -119.137 37.4678 172.938 -56.2185 172.938 413.36 GPRESSURE: 41840000 463.858 -115.049 82.0331 -135.601 188.618 78.0694 -24.211 99.7037 299.56 PRESSAVG: 41840000 76.3605 65.3846 38.36 65.3846 -45.9135 -20.2658 38.36 -20.2658 20.2144 GPRESSAVG: 41840000 75.4931 65.0698 37.5309 64.943 -45.413 -21.1604 37.2386 -19.979 19.999 TIMING: 41840000 CPU: 30541.5, 0.00964167/step Wall: 30541.5, 0.00964167/step, 21.8545 hours remaining, 3932.648438 MB of memory 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 1855.3888 10511.5594 6916.9753 87.5017 -81739.2659 590.2524 0.0000 0.0000 24350.2337 -37427.3546 309.4459 -61777.5883 -37240.0781 309.1608 298.4411 317.3455 348614.7266 16.8872 16.6930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41840000 PRESSURE: 41840500 -277.05 261.168 -340.214 261.168 420.624 -44.0816 -340.214 -44.0816 80.6744 GPRESSURE: 41840500 -162.057 112.367 -221.772 207.361 440.618 7.74483 -447.098 -30.2051 -3.22207 PRESSAVG: 41840500 73.3151 -5.9766 -35.5962 -5.9766 -34.3674 -9.90605 -35.5962 -9.90605 10.2389 GPRESSAVG: 41840500 72.9836 -7.34338 -34.3366 -4.29565 -36.0089 -9.61543 -35.521 -10.7569 8.15475 TIMING: 41840500 CPU: 30546.3, 0.00959282/step Wall: 30546.3, 0.00959282/step, 21.7424 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41840500 1909.9201 10533.5694 6958.2650 100.7527 -81611.7874 532.9229 0.0000 0.0000 24478.5219 -37097.8355 311.0762 -61576.3574 -36923.2305 310.3481 74.7493 91.7794 348629.3322 16.3956 15.0432 LDB: ============= START OF LOAD BALANCING ============== 30552.3 LDB: ============== END OF LOAD BALANCING =============== 30552.3 LDB: =============== DONE WITH MIGRATION ================ 30552.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30552.7 LDB: Largest compute 78 load 0.043375 is 13.1% of average load 0.331013 LDB: Average compute 0.012452 is 3.8% of average load 0.331013 LDB: TIME 30552.7 LOAD: AVG 0.331013 MAX 0.35929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30552.7 LOAD: AVG 0.331013 MAX 0.35929 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30552.7 LOAD: AVG 0.331013 MAX 0.349468 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30552.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30552.7 PRESSURE: 41841000 -473.094 -243.616 -147.956 -243.616 -244.674 -107.421 -147.956 -107.421 -220.406 GPRESSURE: 41841000 -396.385 -358.417 -311.983 -225.252 -246.193 -101.968 13.2688 -190.609 -158.923 PRESSAVG: 41841000 11.8827 -30.0143 -2.76486 -30.0143 -9.01404 -6.27873 -2.76486 -6.27873 -19.9962 GPRESSAVG: 41841000 12.6224 -29.5614 -3.9975 -30.0422 -8.02639 -6.12058 -3.36627 -4.97917 -20.1622 TIMING: 41841000 CPU: 30551.1, 0.00961224/step Wall: 30551.1, 0.00961223/step, 21.7851 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41841000 1891.4965 10564.5406 6905.1322 82.6197 -81283.3172 415.7427 0.0000 0.0000 24421.7207 -37002.0649 310.3544 -61423.7855 -36825.2365 311.0268 -312.7247 -267.1672 351109.8246 -5.7092 -5.1887 PRESSURE: 41841500 165.177 -138.084 273.63 -138.084 -479.009 -122.699 273.63 -122.699 17.6076 GPRESSURE: 41841500 53.8018 -192.194 72.2941 -16.6693 -319.617 -119.732 133.637 -258.3 -0.20939 PRESSAVG: 41841500 -36.2734 14.2503 75.4451 14.2503 50.727 -26.522 75.4451 -26.522 11.4806 GPRESSAVG: 41841500 -36.3644 14.0526 75.6028 12.7632 53.249 -26.7207 74.981 -24.402 10.6313 TIMING: 41841500 CPU: 30555.9, 0.00956618/step Wall: 30555.9, 0.00956618/step, 21.6794 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41841500 1875.7966 10457.3987 6939.7896 93.7184 -81229.6628 247.9087 0.0000 0.0000 24547.7647 -37067.2861 311.9562 -61615.0508 -36890.5685 310.4589 -98.7413 -88.6750 348580.5070 8.6448 9.1720 PRESSURE: 41842000 -111.385 -18.8607 35.8202 -18.8607 -343.009 -209.575 35.8202 -209.575 58.2679 GPRESSURE: 41842000 -201.549 104.505 30.9416 -125.901 -234.29 -334.443 -33.2227 -141.189 27.9884 PRESSAVG: 41842000 7.79768 41.9824 -3.19241 41.9824 -14.1495 8.93446 -3.19241 8.93446 -5.59895 GPRESSAVG: 41842000 8.87322 42.8398 -1.7944 41.5665 -14.6306 8.60108 -2.06007 10.6158 -5.17077 TIMING: 41842000 CPU: 30560.7, 0.00963801/step Wall: 30560.7, 0.00963801/step, 21.8408 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41842000 1896.8766 10524.0084 6932.0942 93.0234 -81214.6829 502.0131 0.0000 0.0000 24276.9205 -36989.7466 308.5143 -61266.6671 -36814.4015 310.5255 -132.0419 -135.9500 349009.1372 -3.9836 -3.6427 PRESSURE: 41842500 -544.645 -113.937 122.135 -113.937 -316.536 -162.774 122.135 -162.774 -33.7463 GPRESSURE: 41842500 -432.201 -115.888 100.896 -113.332 -312.724 41.0904 -34.5371 -151.26 -38.2465 PRESSAVG: 41842500 53.9828 46.99 34.1405 46.99 -52.138 -31.8097 34.1405 -31.8097 -22.3516 GPRESSAVG: 41842500 54.4439 46.1202 33.3899 46.3127 -52.4492 -30.2134 32.3905 -34.5541 -20.4638 TIMING: 41842500 CPU: 30565.6, 0.00966718/step Wall: 30565.6, 0.00966718/step, 21.9056 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41842500 1946.6230 10379.3305 6950.0593 88.6479 -81410.2658 592.7814 0.0000 0.0000 24183.6192 -37269.2046 307.3286 -61452.8238 -37096.9208 309.6222 -298.3091 -261.0571 349584.9071 -6.8356 -6.1564 LDB: ============= START OF LOAD BALANCING ============== 30567.7 LDB: ============== END OF LOAD BALANCING =============== 30567.7 LDB: =============== DONE WITH MIGRATION ================ 30567.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30568.1 LDB: Largest compute 78 load 0.046031 is 13.9% of average load 0.331355 LDB: Average compute 0.012507 is 3.8% of average load 0.331355 LDB: TIME 30568.1 LOAD: AVG 0.331355 MAX 0.361824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30568.1 LOAD: AVG 0.331355 MAX 0.361824 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30568.1 LOAD: AVG 0.331355 MAX 0.350924 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30568.1 LDB: =============== DONE WITH MIGRATION ================ 30568.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41843000 276.961 -217.57 60.8489 -217.57 -163.677 178.86 60.8489 178.86 377.57 GPRESSURE: 41843000 50.9194 -282.687 65.6524 -241.364 137.249 83.3909 42.2823 118.486 365.256 PRESSAVG: 41843000 13.1768 27.9819 31.6031 27.9819 -2.01884 -61.8876 31.6031 -61.8876 26.555 GPRESSAVG: 41843000 14.6424 29.8578 31.5925 29.9031 -2.90527 -61.2767 29.7442 -61.2496 25.6721 TIMING: 41843000 CPU: 30570.4, 0.00969867/step Wall: 30570.4, 0.00969866/step, 21.9756 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41843000 1895.8349 10502.3264 6959.0535 89.8231 -81883.8523 793.9082 0.0000 0.0000 24500.8719 -37142.0342 311.3603 -61642.9061 -36969.3892 309.6667 163.6180 184.4750 349318.0318 12.5710 12.4697 PRESSURE: 41843500 -226.945 -69.3962 271.67 -69.3962 -76.9505 -169.809 271.67 -169.809 -163.599 GPRESSURE: 41843500 -139.694 -20.485 165.064 -252.378 -127.47 -167.392 285.729 -93.6682 -235.552 PRESSAVG: 41843500 -8.77912 -25.1544 8.35427 -25.1544 44.3731 -57.7412 8.35427 -57.7412 -12.6554 GPRESSAVG: 41843500 -9.00338 -29.0876 10.0655 -22.878 45.1889 -59.5838 5.32061 -60.1641 -12.0174 TIMING: 41843500 CPU: 30575.3, 0.00970973/step Wall: 30575.3, 0.00970973/step, 21.9993 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41843500 1851.1842 10539.6934 6939.7371 98.2103 -81528.4106 584.3111 0.0000 0.0000 24463.5751 -37051.6994 310.8863 -61515.2745 -36876.4696 310.9267 -155.8315 -167.5720 350762.3353 7.6462 8.0560 PRESSURE: 41844000 -351.259 396.296 -0.746075 396.296 -181.53 -213 -0.746075 -213 -938.893 GPRESSURE: 41844000 -433.714 173.877 -17.3551 230.351 -195.845 -188.204 43.3575 -347.566 -711.275 PRESSAVG: 41844000 -74.3625 -19.4911 0.309406 -19.4911 34.4605 -27.6833 0.309406 -27.6833 14.5794 GPRESSAVG: 41844000 -75.2796 -19.7812 -1.11182 -21.9921 33.2579 -27.7161 1.97281 -25.5419 14.5666 TIMING: 41844000 CPU: 30580.1, 0.00962049/step Wall: 30580.1, 0.00962049/step, 21.7958 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41844000 1941.0669 10431.7847 7012.4571 85.8326 -81560.9049 530.2092 0.0000 0.0000 24453.2411 -37106.3133 310.7550 -61559.5544 -36924.8851 310.4491 -490.5608 -446.9446 348871.1937 -8.4409 -9.1517 LDB: ============= START OF LOAD BALANCING ============== 30583.2 LDB: ============== END OF LOAD BALANCING =============== 30583.2 LDB: =============== DONE WITH MIGRATION ================ 30583.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30583.6 LDB: Largest compute 78 load 0.044415 is 13.4% of average load 0.331665 LDB: Average compute 0.012459 is 3.8% of average load 0.331665 LDB: TIME 30583.6 LOAD: AVG 0.331665 MAX 0.359819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30583.6 LOAD: AVG 0.331665 MAX 0.359819 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30583.6 LOAD: AVG 0.331665 MAX 0.351289 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30583.6 LDB: =============== DONE WITH MIGRATION ================ 30583.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41844500 -265.02 -235.271 42.505 -235.271 -34.1001 12.4379 42.505 12.4379 334.467 GPRESSURE: 41844500 -140.647 -114.015 48.3235 -195.154 -78.236 336.37 -62.115 -0.728353 200.11 PRESSAVG: 41844500 -7.53178 -8.43314 70.9272 -8.43314 4.30851 19.2095 70.9272 19.2095 -21.7014 GPRESSAVG: 41844500 -8.52366 -6.89795 71.9051 -10.0266 3.50329 18.9894 69.9809 19.8808 -22.1397 TIMING: 41844500 CPU: 30584.9, 0.00967703/step Wall: 30584.9, 0.00967703/step, 21.9225 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41844500 1848.4416 10374.6445 6955.7099 79.8259 -81689.6745 605.4217 0.0000 0.0000 24542.4087 -37283.2222 311.8881 -61825.6309 -37104.6369 309.6820 11.7820 -6.2577 349737.2845 -8.3082 -9.0533 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 233.575 143.247 -18.8725 143.247 466.225 52.516 -18.8725 52.516 -376.122 GPRESSURE: 41845000 244.055 130.261 27.3004 273.815 520.274 -46.0492 159.582 70.3094 -344.305 PRESSAVG: 41845000 28.7078 -20.2029 -13.2447 -20.2029 -34.1306 33.2193 -13.2447 33.2193 -13.7074 GPRESSAVG: 41845000 27.9992 -21.0595 -14.2977 -20.0839 -35.2648 31.5592 -13.8868 33.1395 -13.232 TIMING: 41845000 CPU: 30589.7, 0.00964654/step Wall: 30589.7, 0.00964654/step, 21.8521 hours remaining, 3932.648438 MB of memory 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 1910.0402 10440.3181 7005.1936 92.1260 -81250.0894 583.1342 0.0000 0.0000 24395.7664 -36823.5109 310.0246 -61219.2772 -36657.5125 309.6930 107.8926 140.0081 349759.7464 -6.3768 -6.8325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41845000 PRESSURE: 41845500 133.077 217.421 -265.637 217.421 -159.897 130.29 -265.637 130.29 -89.107 GPRESSURE: 41845500 128.735 174.495 -281.581 197.091 -131.786 143.569 -100.285 17.8055 -109.581 PRESSAVG: 41845500 -39.3441 -39.3275 -21.035 -39.3275 19.558 39.7163 -21.035 39.7163 -20.9707 GPRESSAVG: 41845500 -37.8998 -39.3986 -20.6727 -39.3543 20.9775 40.263 -19.8627 38.9514 -22.0175 TIMING: 41845500 CPU: 30594.5, 0.00960576/step Wall: 30594.5, 0.00960576/step, 21.7584 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41845500 1856.0680 10411.6154 6948.2790 90.5199 -81299.5957 575.4515 0.0000 0.0000 24262.6033 -37155.0586 308.3323 -61417.6619 -36978.5272 309.6725 -38.6421 -37.5440 350686.1954 -13.5856 -12.9799 LDB: ============= START OF LOAD BALANCING ============== 30598.7 LDB: ============== END OF LOAD BALANCING =============== 30598.7 LDB: =============== DONE WITH MIGRATION ================ 30598.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30599 LDB: Largest compute 2560 load 0.042149 is 12.8% of average load 0.329750 LDB: Average compute 0.012445 is 3.8% of average load 0.329750 LDB: TIME 30599.1 LOAD: AVG 0.32975 MAX 0.352765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30599.1 LOAD: AVG 0.32975 MAX 0.352765 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30599.1 LOAD: AVG 0.32975 MAX 0.349177 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30599.1 LDB: =============== DONE WITH MIGRATION ================ 30599.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41846000 210.719 147.136 101.75 147.136 -110.635 -268.761 101.75 -268.761 -812.244 GPRESSURE: 41846000 173.018 130.357 203.544 238.927 -158.413 -256.667 -16.5339 -222.007 -677.56 PRESSAVG: 41846000 -52.9476 37.57 -22.5895 37.57 5.75663 -53.5075 -22.5895 -53.5075 -20.5815 GPRESSAVG: 41846000 -53.1355 38.9591 -23.423 36.8694 5.39001 -51.618 -21.1275 -54.2145 -18.4444 TIMING: 41846000 CPU: 30599.4, 0.00968231/step Wall: 30599.4, 0.00968231/step, 21.9304 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41846000 1883.7393 10338.6838 6920.6855 88.5994 -81388.6787 618.9669 0.0000 0.0000 24427.2977 -37110.7062 310.4253 -61538.0039 -36927.9191 309.2260 -237.3866 -220.9849 351193.9356 -22.5908 -22.0633 PRESSURE: 41846500 -570.825 -72.2283 39.0221 -72.2283 -937.865 367.188 39.0221 367.188 78.7905 GPRESSURE: 41846500 -704.952 -19.2102 20.9983 -0.0132041 -833.914 260.009 -44.6372 436.845 137.598 PRESSAVG: 41846500 49.6867 18.5208 20.8293 18.5208 -106.736 -43.3734 20.8293 -43.3734 -19.4551 GPRESSAVG: 41846500 49.8529 17.5805 22.5845 18.7545 -105.348 -43.6798 19.963 -42.1636 -18.9845 TIMING: 41846500 CPU: 30604.2, 0.00969594/step Wall: 30604.2, 0.00969594/step, 21.96 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41846500 1895.2652 10482.4120 6973.4323 88.0401 -81348.4720 442.7679 0.0000 0.0000 24241.2637 -37225.2908 308.0611 -61466.5545 -37041.7539 309.5931 -476.6332 -467.0895 351669.3563 -25.5014 -24.8264 PRESSURE: 41847000 -75.9172 66.0617 -125.247 66.0617 -57.0202 70.4112 -125.247 70.4112 17.769 GPRESSURE: 41847000 -42.0796 -12.7677 -100.222 -5.25136 -45.9893 21.7459 -168.428 134.339 15.162 PRESSAVG: 41847000 77.2359 -13.0496 5.79958 -13.0496 -56.3307 17.0416 5.79958 17.0416 15.2886 GPRESSAVG: 41847000 75.827 -11.7573 6.55551 -13.9198 -56.6863 14.0747 4.68705 18.9836 14.705 TIMING: 41847000 CPU: 30609.1, 0.00977504/step Wall: 30609.1, 0.00977504/step, 22.1377 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41847000 1941.2542 10634.3208 6956.4387 89.0585 -81662.2212 684.9375 0.0000 0.0000 24197.6928 -37158.5188 307.5074 -61356.2116 -36998.9103 309.2059 -38.3895 -24.3023 349826.6867 12.0646 11.2819 LDB: ============= START OF LOAD BALANCING ============== 30614.2 LDB: ============== END OF LOAD BALANCING =============== 30614.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30614.2 LDB: ============= START OF LOAD BALANCING ============== 30614.6 LDB: Largest compute 78 load 0.040609 is 12.3% of average load 0.331090 LDB: Average compute 0.012456 is 3.8% of average load 0.331090 LDB: TIME 30614.6 LOAD: AVG 0.33109 MAX 0.356968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30614.6 LOAD: AVG 0.33109 MAX 0.356968 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30614.6 LOAD: AVG 0.33109 MAX 0.349207 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30614.6 LDB: =============== DONE WITH MIGRATION ================ 30614.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41847500 -244.674 41.1126 -140.438 41.1126 -157.614 195.306 -140.438 195.306 208.114 GPRESSURE: 41847500 -185.589 -14.2834 -105.849 155.545 -101.922 94.2559 -106.724 113.198 150.541 PRESSAVG: 41847500 33.3519 -35.8644 -37.6696 -35.8644 -25.5245 48.6121 -37.6696 48.6121 8.59166 GPRESSAVG: 41847500 32.5822 -36.6977 -38.0889 -34.4831 -25.6652 50.0927 -38.1267 49.1375 8.66057 TIMING: 41847500 CPU: 30614, 0.00972834/step Wall: 30614, 0.00972834/step, 22.0306 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41847500 1881.7893 10398.3809 6951.2004 96.7049 -81379.2097 441.2730 0.0000 0.0000 24512.2603 -37097.6009 311.5050 -61609.8612 -36920.9002 309.7779 -64.7244 -45.6565 349714.4267 5.4730 5.1925 PRESSURE: 41848000 775.584 -249.043 -284.654 -249.043 -116.899 -23.5728 -284.654 -23.5728 165.267 GPRESSURE: 41848000 670.267 -300.439 -422.475 -159.283 50.3986 -204.297 -172.629 -173.689 213.454 PRESSAVG: 41848000 26.2068 38.7427 14.8448 38.7427 -45.2261 -59.5235 14.8448 -59.5235 -6.98186 GPRESSAVG: 41848000 24.3264 40.1312 14.5854 38.8988 -43.641 -59.0378 15.0594 -61.3508 -6.3149 TIMING: 41848000 CPU: 30618.9, 0.00979341/step Wall: 30618.9, 0.00979341/step, 22.1766 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41848000 1804.7263 10347.7881 6922.1474 86.7051 -81522.4727 792.4211 0.0000 0.0000 24342.7097 -37225.9750 309.3503 -61568.6847 -37036.6759 309.9912 274.6506 311.3732 349720.5774 -8.6670 -8.5431 PRESSURE: 41848500 -281.722 -256.696 -216.873 -256.696 349.777 44.4813 -216.873 44.4813 71.1632 GPRESSURE: 41848500 -270.432 -182.99 -158.035 -169.113 397.839 -66.9942 -113.841 269.701 51.973 PRESSAVG: 41848500 10.8603 11.4426 1.29365 11.4426 -44.047 -66.7547 1.29365 -66.7547 -8.00416 GPRESSAVG: 41848500 13.3164 12.3052 1.39046 10.7916 -45.014 -67.475 0.517641 -64.2478 -8.51834 TIMING: 41848500 CPU: 30623.8, 0.00976593/step Wall: 30623.8, 0.00976593/step, 22.113 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41848500 1912.0343 10473.5688 6926.5922 88.4176 -81418.0637 615.5124 0.0000 0.0000 24409.3023 -36992.6361 310.1966 -61401.9384 -36819.7802 309.0579 46.4058 59.7933 350969.1832 -13.7303 -13.4053 LDB: ============= START OF LOAD BALANCING ============== 30629.8 LDB: ============== END OF LOAD BALANCING =============== 30629.8 LDB: =============== DONE WITH MIGRATION ================ 30629.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30630.2 LDB: Largest compute 78 load 0.044528 is 13.5% of average load 0.330591 LDB: Average compute 0.012475 is 3.8% of average load 0.330591 LDB: TIME 30630.2 LOAD: AVG 0.330591 MAX 0.35543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30630.2 LOAD: AVG 0.330591 MAX 0.35543 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30630.2 LOAD: AVG 0.330591 MAX 0.349672 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30630.2 LDB: =============== DONE WITH MIGRATION ================ 30630.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41849000 -617.586 120.777 281.26 120.777 -61.1196 23.9108 281.26 23.9108 -219.87 GPRESSURE: 41849000 -571.253 42.6425 229.575 57.5874 -108.666 118.544 285.177 -195.462 -173.05 PRESSAVG: 41849000 52.2869 48.1793 -9.83705 48.1793 -4.84331 9.86628 -9.83705 9.86628 1.82248 GPRESSAVG: 41849000 52.918 45.8425 -10.0071 48.4498 -3.82066 9.19456 -9.48204 10.4617 0.456726 TIMING: 41849000 CPU: 30628.6, 0.00970213/step Wall: 30628.6, 0.00970213/step, 21.9672 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41849000 1874.1639 10422.1097 6976.6667 94.0732 -81434.0016 492.0971 0.0000 0.0000 24490.7947 -37084.0964 311.2322 -61574.8911 -36902.4816 309.8521 -299.5253 -284.3231 349974.2032 16.4220 16.5180 PRESSURE: 41849500 -146.443 197.582 -142.46 197.582 -266.384 -328.496 -142.46 -328.496 115.313 GPRESSURE: 41849500 -275.775 122.119 -195.624 260.865 -191.11 -152.179 -231.68 -257.707 262.38 PRESSAVG: 41849500 30.3701 -65.6501 -41.3683 -65.6501 -33.5104 7.57246 -41.3683 7.57246 2.97687 GPRESSAVG: 41849500 30.9618 -64.4643 -42.5914 -64.5382 -33.3692 8.00665 -42.5381 8.3281 2.33718 TIMING: 41849500 CPU: 30633.4, 0.00968076/step Wall: 30633.4, 0.00968076/step, 21.9175 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41849500 1977.3583 10448.1824 6881.0955 98.1906 -81979.0460 844.7249 0.0000 0.0000 24378.3546 -37351.1398 309.8033 -61729.4944 -37167.2009 310.5041 -99.1717 -68.1686 349786.6445 -0.0545 -0.0234 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 -363.659 -74.9714 -135.519 -74.9714 -332.288 -154.71 -135.519 -154.71 -612.102 GPRESSURE: 41850000 -267.652 -67.4266 -184.684 -164.585 -345.941 -192.315 -56.4887 -352.874 -604.953 PRESSAVG: 41850000 26.2563 27.9618 -56.8345 27.9618 -7.05918 -48.317 -56.8345 -48.317 2.07407 GPRESSAVG: 41850000 25.0399 28.0215 -56.4116 26.6992 -8.51326 -50.6591 -55.4704 -47.759 3.74696 TIMING: 41850000 CPU: 30638.3, 0.00968299/step Wall: 30638.3, 0.00968299/step, 21.9212 hours remaining, 3932.648438 MB of memory 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 1931.9668 10370.7438 6898.2939 93.1796 -81305.0984 549.7854 0.0000 0.0000 24368.7528 -37092.3762 309.6813 -61461.1290 -36909.3997 310.6135 -436.0162 -406.1822 351206.9070 7.0904 6.7579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41850000 PRESSURE: 41850500 -283.907 -120.919 60.5352 -120.919 433.161 -133.416 60.5352 -133.416 -192.471 GPRESSURE: 41850500 -224.57 -140.047 62.4668 -106.421 539.332 -234.796 7.28847 -75.1758 -272.365 PRESSAVG: 41850500 -25.9178 66.8356 -48.2678 66.8356 -18.673 -28.7121 -48.2678 -28.7121 -15.6465 GPRESSAVG: 41850500 -27.5548 66.3428 -49.5955 66.2482 -18.3592 -30.4072 -46.9392 -27.816 -15.9704 TIMING: 41850500 CPU: 30643.1, 0.00971364/step Wall: 30643.1, 0.00971364/step, 21.9892 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41850500 1887.1754 10405.1029 6934.0573 90.8570 -81105.0569 416.7788 0.0000 0.0000 24280.4711 -37090.6144 308.5594 -61371.0855 -36910.5342 309.8976 -14.4058 14.1326 350463.1705 -20.0791 -20.6281 LDB: ============= START OF LOAD BALANCING ============== 30645.3 LDB: ============== END OF LOAD BALANCING =============== 30645.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30645.3 LDB: ============= START OF LOAD BALANCING ============== 30645.7 LDB: Largest compute 119 load 0.042660 is 12.9% of average load 0.329561 LDB: Average compute 0.012474 is 3.8% of average load 0.329561 LDB: TIME 30645.7 LOAD: AVG 0.329561 MAX 0.354651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30645.7 LOAD: AVG 0.329561 MAX 0.354651 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30645.7 LOAD: AVG 0.329561 MAX 0.349117 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30645.7 LDB: =============== DONE WITH MIGRATION ================ 30645.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41851000 64.9711 -11.4221 31.7052 -11.4221 -77.7748 0.211988 31.7052 0.211988 255.895 GPRESSURE: 41851000 66.65 66.5179 22.4422 47.7136 -155.236 85.9938 45.9644 250.406 359.754 PRESSAVG: 41851000 102.869 -1.13528 -2.09435 -1.13528 -50.2419 -59.4864 -2.09435 -59.4864 45.2253 GPRESSAVG: 41851000 102.966 -3.04469 0.0716211 1.11009 -51.1999 -57.6108 -3.35021 -61.8137 43.8832 TIMING: 41851000 CPU: 30648, 0.00969343/step Wall: 30648, 0.00969343/step, 21.9422 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41851000 1886.6281 10363.8840 6893.1262 87.8348 -81233.7219 439.2720 0.0000 0.0000 24177.8671 -37385.1098 307.2555 -61562.9769 -37221.3174 309.3001 81.0304 90.3893 349652.3399 32.6176 31.8832 PRESSURE: 41851500 -204.953 -6.27796 235.675 -6.27796 651.476 241.247 235.675 241.247 166.836 GPRESSURE: 41851500 -80.7619 3.66629 294.32 -48.7967 447.867 268.133 193.551 29.3357 334.621 PRESSAVG: 41851500 62.7558 28.1466 17.2857 28.1466 -55.8759 -13.5597 17.2857 -13.5597 9.97997 GPRESSAVG: 41851500 62.6585 30.215 17.4795 27.3633 -55.5212 -14.839 18.5745 -13.5554 11.4146 TIMING: 41851500 CPU: 30652.9, 0.00972717/step Wall: 30652.9, 0.00972717/step, 22.0172 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41851500 1866.0766 10461.7419 6961.3052 79.4369 -81223.7937 513.1198 0.0000 0.0000 24316.8039 -37025.3094 309.0211 -61342.1133 -36851.2885 308.9399 204.4532 233.9085 349652.7416 5.6200 6.1839 PRESSURE: 41852000 234.124 -219.654 55.8413 -219.654 84.248 -254.277 55.8413 -254.277 -98.3214 GPRESSURE: 41852000 71.9223 -374.184 50.6864 -178.568 253.366 -52.6696 -19.2957 -510.365 7.6603 PRESSAVG: 41852000 -4.67299 9.64321 -4.11838 9.64321 12.8281 37.152 -4.11838 37.152 -27.2056 GPRESSAVG: 41852000 -3.72788 9.54862 -3.25783 8.14627 13.088 40.0799 -1.60376 35.6537 -29.119 TIMING: 41852000 CPU: 30657.7, 0.0097427/step Wall: 30657.7, 0.0097427/step, 22.051 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41852000 1844.8430 10366.6457 6934.7147 101.5246 -81358.2480 609.2157 0.0000 0.0000 24549.8495 -36951.4547 311.9827 -61501.3043 -36767.1032 310.6850 73.3503 110.9829 349356.4567 -6.3502 -6.5863 LDB: ============= START OF LOAD BALANCING ============== 30660.9 LDB: ============== END OF LOAD BALANCING =============== 30660.9 LDB: =============== DONE WITH MIGRATION ================ 30660.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30661.3 LDB: Largest compute 78 load 0.044568 is 13.5% of average load 0.329573 LDB: Average compute 0.012463 is 3.8% of average load 0.329573 LDB: TIME 30661.3 LOAD: AVG 0.329573 MAX 0.354921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30661.3 LOAD: AVG 0.329573 MAX 0.354921 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30661.3 LOAD: AVG 0.329573 MAX 0.349052 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30661.3 LDB: =============== DONE WITH MIGRATION ================ 30661.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41852500 123.732 -74.2615 89.483 -74.2615 36.5099 241.886 89.483 241.886 -118.161 GPRESSURE: 41852500 161.82 65.4683 25.0981 35.3221 67.9839 211.041 -26.2903 106.196 -111.304 PRESSAVG: 41852500 0.654301 11.7384 4.43145 11.7384 51.0814 -10.548 4.43145 -10.548 -3.5493 GPRESSAVG: 41852500 2.71143 10.6356 4.42822 11.1914 49.6912 -10.2828 3.3174 -7.00035 -4.74791 TIMING: 41852500 CPU: 30662.6, 0.00973541/step Wall: 30662.6, 0.00973541/step, 22.0331 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41852500 1942.9513 10537.6919 6927.1036 89.9514 -81687.1555 626.2701 0.0000 0.0000 24509.2228 -37053.9644 311.4664 -61563.1873 -36862.4373 310.0126 14.0270 39.4999 349693.5863 16.0621 15.8849 PRESSURE: 41853000 175.854 61.7052 108.696 61.7052 -34.0856 -423.566 108.696 -423.566 250.758 GPRESSURE: 41853000 182.17 58.0716 200.916 129.611 29.0824 -452.233 -87.3422 -333.827 239.827 PRESSAVG: 41853000 -10.535 -16.8458 -32.4549 -16.8458 21.8219 -25.6333 -32.4549 -25.6333 -20.8083 GPRESSAVG: 41853000 -10.8417 -16.5608 -35.1855 -16.8453 22.1989 -26.9386 -29.6818 -26.9794 -19.7403 TIMING: 41853000 CPU: 30667.5, 0.00972542/step Wall: 30667.5, 0.00972542/step, 22.0092 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41853000 1880.6910 10361.4982 6863.0314 98.4191 -81274.3190 518.4067 0.0000 0.0000 24489.3342 -37062.9383 311.2136 -61552.2726 -36881.8739 310.3703 130.8424 150.3596 349486.6825 -3.1738 -2.7944 PRESSURE: 41853500 662.53 4.21573 14.4729 4.21573 705.921 -28.7843 14.4729 -28.7843 208.834 GPRESSURE: 41853500 628.387 -63.8766 -80.9428 88.0745 735.315 30.915 262.467 -129.01 307.156 PRESSAVG: 41853500 5.18214 -37.4738 -79.4916 -37.4738 -0.713606 1.88796 -79.4916 1.88796 9.72929 GPRESSAVG: 41853500 6.21597 -37.7197 -79.3613 -38.0765 -0.643771 1.03486 -77.8188 3.3887 10.0049 TIMING: 41853500 CPU: 30672.3, 0.00968089/step Wall: 30672.3, 0.00968089/step, 21.9071 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41853500 1896.4132 10380.1110 6943.9738 97.8313 -81502.2072 839.3165 0.0000 0.0000 24507.2883 -36837.2732 311.4418 -61344.5615 -36663.9522 310.1585 525.7616 556.9524 349324.2417 4.7326 5.1924 LDB: ============= START OF LOAD BALANCING ============== 30676.4 LDB: ============== END OF LOAD BALANCING =============== 30676.4 LDB: =============== DONE WITH MIGRATION ================ 30676.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30676.8 LDB: Largest compute 254 load 0.043591 is 13.1% of average load 0.331513 LDB: Average compute 0.012493 is 3.8% of average load 0.331513 LDB: TIME 30676.8 LOAD: AVG 0.331513 MAX 0.351099 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30676.8 LOAD: AVG 0.331513 MAX 0.351099 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30676.8 LOAD: AVG 0.331513 MAX 0.351099 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30676.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30676.8 PRESSURE: 41854000 310.866 191.888 -200.522 191.888 305.251 66.1505 -200.522 66.1505 327.78 GPRESSURE: 41854000 498.433 85.0152 -291.101 30.0884 133.409 139.024 -351.055 -7.45742 339.276 PRESSAVG: 41854000 -10.1638 5.03636 -86.4116 5.03636 -23.3195 19.3821 -86.4116 19.3821 5.64086 GPRESSAVG: 41854000 -9.65406 4.96697 -87.2636 6.37913 -24.4 19.2244 -87.9994 17.7948 6.98089 TIMING: 41854000 CPU: 30677.2, 0.00975762/step Wall: 30677.2, 0.00975762/step, 22.0793 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41854000 1887.5887 10458.1003 6913.5606 82.1522 -81378.5000 633.7671 0.0000 0.0000 24520.7177 -36882.6133 311.6125 -61403.3310 -36704.2463 311.0452 314.6322 323.7063 349382.6762 -9.2808 -9.0244 PRESSURE: 41854500 -100.23 120.069 253.179 120.069 -374.581 38.5202 253.179 38.5202 -89.5228 GPRESSURE: 41854500 56.0444 47.2599 259.746 84.0163 -333.275 44.8796 52.7981 -185.998 -169.418 PRESSAVG: 41854500 4.96093 31.8655 -4.30912 31.8655 -51.8006 -14.6532 -4.30912 -14.6532 -25.0984 GPRESSAVG: 41854500 5.14922 32.8743 -3.76376 29.4396 -54.204 -15.6987 -7.3342 -14.8015 -24.9605 TIMING: 41854500 CPU: 30682, 0.00975097/step Wall: 30682, 0.00975097/step, 22.0629 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41854500 1936.3551 10438.1859 6860.2807 90.9780 -81192.0585 485.9995 0.0000 0.0000 24496.2758 -36883.9835 311.3019 -61380.2593 -36701.4530 310.9246 -188.1112 -148.8829 349198.1395 -23.9794 -24.6718 PRESSURE: 41855000 -584.009 99.9943 -289.396 99.9943 -426.266 59.6821 -289.396 59.6821 -285.013 GPRESSURE: 41855000 -598.358 -73.603 -297.98 209.834 -430.656 93.2192 -341.428 16.3899 -218.353 PRESSAVG: 41855000 -7.29111 -23.161 -4.67877 -23.161 46.891 -13.2581 -4.67877 -13.2581 -3.14324 GPRESSAVG: 41855000 -6.74968 -23.4069 -5.84796 -21.7204 45.7469 -13.3796 -4.0523 -13.1914 -3.18959 TIMING: 41855000 CPU: 30686.9, 0.00970523/step Wall: 30686.9, 0.00970523/step, 21.9581 hours remaining, 3932.648438 MB of memory 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 1938.6869 10465.9177 6915.8324 95.8629 -81170.1113 368.4277 0.0000 0.0000 24496.8661 -36888.5176 311.3094 -61385.3837 -36709.6692 310.2573 -431.7626 -415.7890 349450.7963 12.1522 11.9359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41855000 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 LDB: ============= START OF LOAD BALANCING ============== 30692.1 LDB: ============== END OF LOAD BALANCING =============== 30692.1 LDB: =============== DONE WITH MIGRATION ================ 30692.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30692.5 LDB: Largest compute 78 load 0.042457 is 12.8% of average load 0.331382 LDB: Average compute 0.012501 is 3.8% of average load 0.331382 LDB: TIME 30692.5 LOAD: AVG 0.331382 MAX 0.355535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30692.5 LOAD: AVG 0.331382 MAX 0.355535 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30692.5 LOAD: AVG 0.331382 MAX 0.351049 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30692.5 LDB: =============== DONE WITH MIGRATION ================ 30692.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41855500 -448.555 166.578 320.459 166.578 -33.7458 -280.922 320.459 -280.922 -265.596 GPRESSURE: 41855500 -401.982 114.336 229.54 125.82 -60.1478 -61.3437 219.31 -424.919 -269.647 PRESSAVG: 41855500 62.6496 -14.9 24.7439 -14.9 -41.7656 25.4821 24.7439 25.4821 0.849471 GPRESSAVG: 41855500 63.1015 -14.7139 25.0473 -13.4161 -39.9118 24.4986 22.867 27.5286 2.44042 TIMING: 41855500 CPU: 30691.8, 0.00986855/step Wall: 30691.8, 0.00986855/step, 22.3262 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41855500 1924.1700 10496.2894 6857.2386 87.9984 -81322.9938 497.8345 0.0000 0.0000 24374.0979 -37085.3650 309.7492 -61459.4629 -36909.9944 310.7705 -249.2989 -243.9257 350466.0422 7.2445 8.5434 PRESSURE: 41856000 -294.511 -71.0088 361.995 -71.0088 172.136 116.067 361.995 116.067 307.659 GPRESSURE: 41856000 -137.804 -2.83142 396.062 88.2256 -65.3376 6.72912 403.816 -39.1882 432.424 PRESSAVG: 41856000 -7.87727 -12.4909 -1.04177 -12.4909 30.934 30.7678 -1.04177 30.7678 4.67148 GPRESSAVG: 41856000 -10.1879 -11.6495 -0.32782 -12.8926 32.2796 32.4215 0.256011 30.0814 3.33313 TIMING: 41856000 CPU: 30696.7, 0.00973012/step Wall: 30696.7, 0.00973012/step, 22.0117 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41856000 1856.1765 10523.7523 6949.7582 93.0971 -81538.2670 684.2251 0.0000 0.0000 24427.1792 -37004.0785 310.4238 -61431.2577 -36829.6597 310.2378 61.7614 76.4277 350039.0871 9.2427 8.4749 PRESSURE: 41856500 114.279 42.8166 -25.4826 42.8166 22.5667 34.4966 -25.4826 34.4966 -546.719 GPRESSURE: 41856500 280.184 -52.4957 -22.0064 -70.6794 -55.7547 -105.022 -103.415 2.24078 -532.516 PRESSAVG: 41856500 38.1572 -21.6169 7.23564 -21.6169 -4.23004 55.7951 7.23564 55.7951 -11.4632 GPRESSAVG: 41856500 36.7248 -22.9823 5.45743 -21.4691 -2.6595 55.2339 4.66469 58.0221 -10.5489 TIMING: 41856500 CPU: 30701.6, 0.00973149/step Wall: 30701.6, 0.00973148/step, 22.0134 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41856500 1886.8086 10390.2368 6946.7543 82.7668 -81369.1508 512.3114 0.0000 0.0000 24232.3187 -37317.9543 307.9475 -61550.2730 -37135.5055 309.5549 -136.6243 -102.6957 351373.5242 7.4880 7.8388 LDB: ============= START OF LOAD BALANCING ============== 30707.7 LDB: ============== END OF LOAD BALANCING =============== 30707.7 LDB: =============== DONE WITH MIGRATION ================ 30707.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30708.1 LDB: Largest compute 2570 load 0.041643 is 12.6% of average load 0.330315 LDB: Average compute 0.012459 is 3.8% of average load 0.330315 LDB: TIME 30708.1 LOAD: AVG 0.330315 MAX 0.359824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30708.1 LOAD: AVG 0.330315 MAX 0.359824 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30708.1 LOAD: AVG 0.330315 MAX 0.349747 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30708.1 LDB: =============== DONE WITH MIGRATION ================ 30708.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41857000 -253.58 185.648 -98.4551 185.648 -128.962 315.435 -98.4551 315.435 -129.411 GPRESSURE: 41857000 -180.091 162.235 46.8304 -49.5719 -94.2669 331.009 -130.332 279.339 -216.775 PRESSAVG: 41857000 -14.2797 -16.286 31.0266 -16.286 -22.5704 48.6492 31.0266 48.6492 12.1395 GPRESSAVG: 41857000 -15.2065 -15.8566 31.7501 -18.0568 -22.3286 48.1556 32.1625 48.0258 12.9242 TIMING: 41857000 CPU: 30706.5, 0.00979896/step Wall: 30706.5, 0.00979896/step, 22.1647 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41857000 1935.7513 10356.3664 6902.4264 90.5068 -81611.4164 683.8709 0.0000 0.0000 24347.9991 -37294.4956 309.4175 -61642.4947 -37124.4725 309.4018 -170.6508 -163.7109 349609.3541 -8.2368 -8.2036 PRESSURE: 41857500 -294.402 80.126 99.4564 80.126 176.673 -146.411 99.4564 -146.411 166.37 GPRESSURE: 41857500 -203.915 1.65026 25.8249 56.9864 95.6317 -86.0546 57.9747 -60.4208 141.032 PRESSAVG: 41857500 20.6941 -63.0843 92.3612 -63.0843 -21.5843 26.364 92.3612 26.364 -22.7983 GPRESSAVG: 41857500 20.0369 -63.0947 92.9956 -63.6021 -20.8747 26.1727 91.9095 27.3696 -24.1545 TIMING: 41857500 CPU: 30711.3, 0.00968991/step Wall: 30711.3, 0.00968991/step, 21.9167 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41857500 1869.4769 10450.3777 6958.9477 92.0064 -81747.5109 646.2196 0.0000 0.0000 24378.5185 -37351.9641 309.8054 -61730.4825 -37160.1811 309.1371 16.2137 10.9163 348958.8419 -7.8962 -8.3308 PRESSURE: 41858000 81.2323 233.187 -4.4832 233.187 -22.9607 246.655 -4.4832 246.655 464.699 GPRESSURE: 41858000 123.295 165.144 -93.416 261.1 -81.8637 288.618 176.221 200.731 481.962 PRESSAVG: 41858000 -2.93803 43.0832 6.32085 43.0832 15.1905 -28.092 6.32085 -28.092 -20.7173 GPRESSAVG: 41858000 -1.68563 43.8775 5.70866 43.0838 13.5408 -28.209 6.13642 -27.6064 -20.4993 TIMING: 41858000 CPU: 30716.1, 0.009617/step Wall: 30716.1, 0.009617/step, 21.7505 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41858000 1894.4449 10315.2230 6957.9407 91.6322 -81516.8919 661.4236 0.0000 0.0000 24306.8810 -37289.3466 308.8950 -61596.2276 -37108.2872 308.8833 174.3236 174.4643 349851.2825 -2.8216 -2.8814 PRESSURE: 41858500 -83.8606 93.0488 -89.9872 93.0488 -238.24 -273.694 -89.9872 -273.694 34.6806 GPRESSURE: 41858500 33.6367 208.34 -177.99 175.452 -307.506 -113.11 -106.111 -378.561 91.3134 PRESSAVG: 41858500 5.01269 -4.90629 -17.4654 -4.90629 -15.2711 -34.3131 -17.4654 -34.3131 -3.16871 GPRESSAVG: 41858500 4.43045 -2.94694 -17.2848 -2.67468 -14.2956 -31.9576 -17.8984 -36.675 -4.30256 TIMING: 41858500 CPU: 30721, 0.00969462/step Wall: 30721, 0.00969462/step, 21.9246 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41858500 1873.0838 10414.0733 6978.4799 80.9502 -81173.9908 486.1693 0.0000 0.0000 24400.7996 -36940.4347 310.0885 -61341.2343 -36770.6005 310.5933 -95.8068 -60.8518 349168.0349 -4.4757 -4.7226 LDB: ============= START OF LOAD BALANCING ============== 30723.2 LDB: ============== END OF LOAD BALANCING =============== 30723.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30723.2 LDB: ============= START OF LOAD BALANCING ============== 30723.5 LDB: Largest compute 2569 load 0.040635 is 12.2% of average load 0.332212 LDB: Average compute 0.012488 is 3.8% of average load 0.332212 LDB: TIME 30723.5 LOAD: AVG 0.332212 MAX 0.356692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30723.5 LOAD: AVG 0.332212 MAX 0.356692 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30723.5 LOAD: AVG 0.332212 MAX 0.351599 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30723.5 LDB: =============== DONE WITH MIGRATION ================ 30723.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41859000 390.342 262.041 20.0736 262.041 79.0002 -91.8855 20.0736 -91.8855 107.74 GPRESSURE: 41859000 138.086 280.878 -41.6826 120.067 101.033 108.946 40.3888 -122.09 359.225 PRESSAVG: 41859000 7.16862 13.6608 -24.5621 13.6608 -11.1879 -83.0848 -24.5621 -83.0848 10.3634 GPRESSAVG: 41859000 7.63915 11.9103 -24.6344 15.4867 -11.799 -83.6247 -23.4393 -82.6091 11.0997 TIMING: 41859000 CPU: 30725.8, 0.00965997/step Wall: 30725.8, 0.00965997/step, 21.8449 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41859000 1892.0286 10504.9123 6865.4062 98.4779 -81632.7835 693.5704 0.0000 0.0000 24276.5645 -37301.8237 308.5097 -61578.3882 -37129.9730 309.5477 192.3605 199.4482 349633.6271 2.1147 2.3133 PRESSURE: 41859500 -29.1434 -116.463 80.65 -116.463 83.0247 -8.36284 80.65 -8.36284 282.425 GPRESSURE: 41859500 25.1948 -112.697 194.869 -63.8026 269.187 -61.1737 58.3527 -39.3786 146.049 PRESSAVG: 41859500 37.5001 15.1258 1.60512 15.1258 -31.2671 -18.5503 1.60512 -18.5503 -17.5968 GPRESSAVG: 41859500 37.903 16.7199 0.285217 14.9486 -31.6075 -18.0239 -0.5707 -16.1453 -18.5068 TIMING: 41859500 CPU: 30730.6, 0.00963513/step Wall: 30730.6, 0.00963513/step, 21.7874 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41859500 1859.3703 10509.3431 6906.9917 91.3239 -81718.9160 802.5203 0.0000 0.0000 24234.7485 -37314.6183 307.9783 -61549.3667 -37145.2033 308.8193 112.1022 146.8105 350183.3655 -3.7879 -4.0704 WRITING COORDINATES TO DCD FILE AT STEP 41860000 WRITING COORDINATES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41860000 191.437 -517.522 211.748 -517.522 -481.683 231.745 211.748 231.745 479.286 GPRESSURE: 41860000 79.1361 -352.938 243.655 -428.958 -333.134 283.894 149.237 385.651 528.75 PRESSAVG: 41860000 -2.48804 19.3738 -0.630832 19.3738 41.4373 -36.5536 -0.630832 -36.5536 9.0416 GPRESSAVG: 41860000 -4.91628 18.2981 -0.428287 19.5544 42.4344 -37.6708 2.59498 -36.6376 10.9281 TIMING: 41860000 CPU: 30735.4, 0.00963191/step Wall: 30735.4, 0.00963191/step, 21.7788 hours remaining, 3932.648438 MB of memory 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 1901.6542 10475.9567 6943.7549 104.1153 -81200.5931 645.0506 0.0000 0.0000 24226.3430 -36903.7184 307.8715 -61130.0614 -36739.3611 309.4307 63.0135 91.5840 350163.0919 15.9970 16.1487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41860000 LDB: ============= START OF LOAD BALANCING ============== 30738.6 LDB: ============== END OF LOAD BALANCING =============== 30738.6 LDB: =============== DONE WITH MIGRATION ================ 30738.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30739 LDB: Largest compute 2561 load 0.041946 is 12.8% of average load 0.328403 LDB: Average compute 0.012399 is 3.8% of average load 0.328403 LDB: TIME 30739 LOAD: AVG 0.328403 MAX 0.356678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30739 LOAD: AVG 0.328403 MAX 0.356678 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30739 LOAD: AVG 0.328403 MAX 0.347823 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30739 LDB: =============== DONE WITH MIGRATION ================ 30739 Info: useSync: 1 useProxySync: 0 PRESSURE: 41860500 204.351 -316.253 96.5834 -316.253 -183.444 299.611 96.5834 299.611 -205.285 GPRESSURE: 41860500 202.581 -115.566 -147.986 -242.393 -47.6529 514.718 163.113 230.938 -217.44 PRESSAVG: 41860500 15.2692 -24.1218 -37.3518 -24.1218 -40.3592 1.04987 -37.3518 1.04987 9.01413 GPRESSAVG: 41860500 17.0837 -24.5135 -37.9418 -25.0293 -41.154 -0.0569823 -40.0316 3.08061 8.43741 TIMING: 41860500 CPU: 30740.2, 0.00962292/step Wall: 30740.2, 0.00962292/step, 21.7571 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41860500 1929.8010 10398.2347 6915.3607 78.8432 -81440.0577 726.6095 0.0000 0.0000 24460.2323 -36930.9763 310.8438 -61391.2086 -36755.1642 310.8141 -61.4592 -20.8373 350383.8268 -5.3586 -5.2110 PRESSURE: 41861000 384.405 47.8246 4.29198 47.8246 234.488 42.0473 4.29198 42.0473 154.344 GPRESSURE: 41861000 190.684 -134.623 -44.1761 -163.302 259.586 137.67 -127.692 40.217 308.643 PRESSAVG: 41861000 49.3624 -17.3702 -20.723 -17.3702 -2.01209 32.3913 -20.723 32.3913 -0.514577 GPRESSAVG: 41861000 46.8803 -16.8063 -19.8548 -17.1989 -2.99356 30.5945 -19.6041 31.2405 -0.366757 TIMING: 41861000 CPU: 30745, 0.00960562/step Wall: 30745, 0.00960562/step, 21.7167 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41861000 1964.4090 10551.5928 6963.1092 94.1671 -81474.6617 646.6365 0.0000 0.0000 24470.0253 -36784.7218 310.9683 -61254.7471 -36616.0159 310.8391 257.7454 252.9713 350800.9472 15.6119 14.5066 PRESSURE: 41861500 -107.963 122.663 100.318 122.663 -190.689 10.8899 100.318 10.8899 -215.015 GPRESSURE: 41861500 -183.917 207.365 55.611 80.5642 -145.895 0.866401 78.5783 249.918 -135.592 PRESSAVG: 41861500 -0.875406 -8.96698 31.3657 -8.96698 41.0075 -15.6099 31.3657 -15.6099 -10.7447 GPRESSAVG: 41861500 0.0532705 -8.23384 30.6445 -9.00002 40.7577 -17.3619 30.4264 -15.0523 -9.15687 TIMING: 41861500 CPU: 30749.8, 0.00958243/step Wall: 30749.8, 0.00958243/step, 21.6629 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41861500 1869.0536 10364.5043 6956.2782 98.4289 -81093.2537 440.8577 0.0000 0.0000 24505.9452 -36858.1855 311.4247 -61364.1308 -36680.0531 311.5125 -171.2224 -155.1348 351345.1870 9.7958 10.5514 LDB: ============= START OF LOAD BALANCING ============== 30754 LDB: ============== END OF LOAD BALANCING =============== 30754 LDB: =============== DONE WITH MIGRATION ================ 30754 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30754.4 LDB: Largest compute 2562 load 0.042515 is 12.9% of average load 0.329369 LDB: Average compute 0.012415 is 3.8% of average load 0.329369 LDB: TIME 30754.4 LOAD: AVG 0.329369 MAX 0.356937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30754.4 LOAD: AVG 0.329369 MAX 0.356937 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30754.4 LOAD: AVG 0.329369 MAX 0.348805 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30754.4 LDB: =============== DONE WITH MIGRATION ================ 30754.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41862000 174.257 80.2341 194.814 80.2341 -259.785 -119.96 194.814 -119.96 -311.437 GPRESSURE: 41862000 201.764 192.461 164.164 53.4315 -285.918 -169.608 184.159 -51.1757 -304.752 PRESSAVG: 41862000 37.3183 31.5125 6.73802 31.5125 9.32235 -38.6528 6.73802 -38.6528 -24.0326 GPRESSAVG: 41862000 37.7973 29.218 7.11107 30.86 10.7329 -36.7034 6.56214 -36.8135 -24.3697 TIMING: 41862000 CPU: 30754.7, 0.00971519/step Wall: 30754.7, 0.00971519/step, 21.9617 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41862000 1899.0304 10393.6433 6961.1603 88.2318 -81623.0673 797.4444 0.0000 0.0000 24686.3668 -36797.1904 313.7176 -61483.5571 -36629.6007 311.0850 -132.3216 -129.6354 351572.7997 7.5360 8.0535 PRESSURE: 41862500 -350.112 215.573 -60.6385 215.573 -81.8445 -228.546 -60.6385 -228.546 -372.465 GPRESSURE: 41862500 -249.505 353.373 -24.5791 86.8472 18.8014 -249.488 -36.7756 -93.8587 -472.449 PRESSAVG: 41862500 40.7486 37.2063 -28.0538 37.2063 -11.686 17.3171 -28.0538 17.3171 6.64416 GPRESSAVG: 41862500 40.466 36.4961 -28.0812 39.071 -11.7811 16.0804 -28.6966 17.0967 5.67613 TIMING: 41862500 CPU: 30759.5, 0.00967811/step Wall: 30759.5, 0.00967811/step, 21.8766 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41862500 1932.6857 10462.0643 6873.5921 101.3700 -81344.6447 640.2401 0.0000 0.0000 24249.9569 -37084.7356 308.1716 -61334.6925 -36915.5379 310.1997 -268.1403 -234.3841 351150.6402 11.9022 11.4537 PRESSURE: 41863000 220.206 -214.075 285.173 -214.075 360.168 -152.281 285.173 -152.281 -29.0584 GPRESSURE: 41863000 385.381 -223.18 -7.9618 -395.282 261.796 -50.9161 422.423 -126.445 7.73974 PRESSAVG: 41863000 44.6078 20.635 -51.7361 20.635 -16.9735 3.36727 -51.7361 3.36727 -6.12419 GPRESSAVG: 41863000 43.3312 21.7122 -51.4456 20.8074 -17.3054 1.92617 -50.9303 5.7417 -5.63912 TIMING: 41863000 CPU: 30764.3, 0.00961607/step Wall: 30764.3, 0.00961607/step, 21.735 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41863000 1878.0598 10304.2405 6904.3017 87.6662 -81116.5426 436.1766 0.0000 0.0000 24536.1894 -36969.9085 311.8091 -61506.0978 -36789.1483 309.5829 183.7717 218.3057 351145.0511 7.1700 6.7956 LDB: ============= START OF LOAD BALANCING ============== 30769.4 LDB: ============== END OF LOAD BALANCING =============== 30769.4 LDB: =============== DONE WITH MIGRATION ================ 30769.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30769.8 LDB: Largest compute 2562 load 0.041294 is 12.5% of average load 0.330705 LDB: Average compute 0.012437 is 3.8% of average load 0.330705 LDB: TIME 30769.8 LOAD: AVG 0.330705 MAX 0.352168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30769.8 LOAD: AVG 0.330705 MAX 0.352168 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30769.8 LOAD: AVG 0.330705 MAX 0.349846 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30769.8 LDB: =============== DONE WITH MIGRATION ================ 30769.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41863500 -117.544 52.7939 66.0426 52.7939 6.13201 -471.838 66.0426 -471.838 283.514 GPRESSURE: 41863500 -34.3934 -65.1418 -95.2193 74.5614 106.873 -413.371 102.019 -328.066 195.711 PRESSAVG: 41863500 29.2595 13.3784 -17.7171 13.3784 44.2406 -26.7169 -17.7171 -26.7169 15.5782 GPRESSAVG: 41863500 31.0976 12.4744 -17.7795 15.36 44.4753 -26.0553 -19.2535 -27.5803 12.6605 TIMING: 41863500 CPU: 30769.2, 0.00971134/step Wall: 30769.2, 0.00971134/step, 21.949 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41863500 1889.1829 10408.5735 6940.0939 95.1202 -81182.2344 572.6505 0.0000 0.0000 24389.1310 -36887.4825 309.9403 -61276.6135 -36710.4577 311.1255 57.3674 89.3969 351193.2855 29.6928 29.4111 PRESSURE: 41864000 442.2 84.4895 -58.1927 84.4895 213.64 -416.806 -58.1927 -416.806 138.087 GPRESSURE: 41864000 467.329 107.5 -125.231 -190.415 227.473 -365.966 8.72784 -380.218 176.356 PRESSAVG: 41864000 24.1868 18.0986 -29.2585 18.0986 -23.8147 -17.5503 -29.2585 -17.5503 15.5031 GPRESSAVG: 41864000 24.2859 16.4508 -29.5666 18.5011 -22.4696 -18.0522 -29.3424 -17.3074 13.5188 TIMING: 41864000 CPU: 30774, 0.00963246/step Wall: 30774, 0.00963246/step, 21.7694 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41864000 1871.0320 10478.8343 6926.1528 95.1874 -81256.2124 727.2913 0.0000 0.0000 24547.0904 -36610.6242 311.9476 -61157.7146 -36435.8286 311.1963 264.6424 290.3860 349354.6561 5.2917 5.1117 PRESSURE: 41864500 644.249 -87.704 -151.6 -87.704 183.231 70.5646 -151.6 70.5646 59.0995 GPRESSURE: 41864500 566.642 -123.477 -183.636 -197.196 300.47 16.49 -229.011 -144.177 72.6246 PRESSAVG: 41864500 2.90041 -11.0906 -8.76051 -11.0906 14.2115 75.0619 -8.76051 75.0619 -52.4553 GPRESSAVG: 41864500 1.85511 -6.81662 -10.8288 -11.8343 12.6417 76.6491 -6.22703 73.4602 -51.9773 TIMING: 41864500 CPU: 30778.9, 0.00968137/step Wall: 30778.9, 0.00968137/step, 21.8786 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41864500 1936.7900 10500.3255 6961.7313 90.4019 -81485.7164 797.2887 0.0000 0.0000 24357.2763 -36841.9027 309.5354 -61199.1790 -36667.9794 311.2064 295.5265 313.2457 350919.2547 -11.7811 -12.4935 LDB: ============= START OF LOAD BALANCING ============== 30785 LDB: ============== END OF LOAD BALANCING =============== 30785 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30785 LDB: ============= START OF LOAD BALANCING ============== 30785.4 LDB: Largest compute 2557 load 0.040451 is 12.3% of average load 0.329463 LDB: Average compute 0.012408 is 3.8% of average load 0.329463 LDB: TIME 30785.4 LOAD: AVG 0.329463 MAX 0.355192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30785.4 LOAD: AVG 0.329463 MAX 0.355192 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30785.4 LOAD: AVG 0.329463 MAX 0.348824 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30785.4 LDB: =============== DONE WITH MIGRATION ================ 30785.4 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 -239.202 -87.3772 75.594 -87.3772 450.597 90.4319 75.594 90.4319 -41.527 GPRESSURE: 41865000 -60.4108 101.676 72.2079 -153.491 326.255 35.0656 110.521 -83.2342 -72.7205 PRESSAVG: 41865000 21.6798 3.32946 -20.9099 3.32946 -15.138 48.5054 -20.9099 48.5054 -14.6385 GPRESSAVG: 41865000 20.9486 0.886767 -19.0586 3.52108 -15.5748 48.0883 -19.0869 48.1719 -14.5196 TIMING: 41865000 CPU: 30783.9, 0.0101395/step Wall: 30783.9, 0.0101395/step, 22.9124 hours remaining, 3932.648438 MB of memory 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 1980.9363 10536.3998 6999.3399 90.9894 -81247.1223 607.7764 0.0000 0.0000 24285.9642 -36745.7163 308.6292 -61031.6806 -36575.2701 311.2867 56.6226 64.3747 352009.4406 -2.6989 -3.0486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41865000 PRESSURE: 41865500 591.008 -187.151 91.1596 -187.151 455.908 132.876 91.1596 132.876 182.899 GPRESSURE: 41865500 591.495 -300.329 152.912 -367.959 491.713 71.4459 175.26 107.879 227.22 PRESSAVG: 41865500 58.4169 -12.2643 -20.6172 -12.2643 -37.8954 2.29772 -20.6172 2.29772 -12.849 GPRESSAVG: 41865500 56.9747 -11.8936 -21.6576 -11.6566 -36.2394 1.64582 -20.969 2.52531 -12.0759 TIMING: 41865500 CPU: 30788.7, 0.00958566/step Wall: 30788.7, 0.00958566/step, 21.6596 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41865500 1913.6120 10492.5961 6944.8191 99.5927 -81423.3534 659.4353 0.0000 0.0000 24307.4776 -37005.8206 308.9026 -61313.2982 -36828.8791 310.4966 409.9381 436.8097 350500.0841 2.5575 2.8864 PRESSURE: 41866000 -655.436 243.186 -56.324 243.186 -502.128 -218.29 -56.324 -218.29 -735.169 GPRESSURE: 41866000 -674.31 256.245 -128.819 246.214 -332.562 -243.929 9.11827 -180.004 -793.31 PRESSAVG: 41866000 96.2657 -22.9795 -11.1694 -22.9795 -40.1834 40.0653 -11.1694 40.0653 -0.619896 GPRESSAVG: 41866000 97.6042 -23.2482 -11.2176 -22.8107 -38.9798 42.0437 -11.8667 39.686 -0.814522 TIMING: 41866000 CPU: 30793.5, 0.00965368/step Wall: 30793.5, 0.00965368/step, 21.812 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41866000 1951.9641 10484.7449 6898.6712 83.0820 -81553.7156 590.6248 0.0000 0.0000 24374.1478 -37170.4808 309.7498 -61544.6286 -37001.2009 309.3419 -630.9113 -600.0605 351295.3303 18.4875 19.2700 PRESSURE: 41866500 -234.185 180.01 -41.876 180.01 -374.818 -212.98 -41.876 -212.98 -116.393 GPRESSURE: 41866500 -227.976 110.53 38.4658 -130.741 -286.095 -134.741 -67.5019 -215.007 -144.862 PRESSAVG: 41866500 -11.1791 -52.8167 29.2483 -52.8167 -56.6132 38.745 29.2483 38.745 5.46941 GPRESSAVG: 41866500 -10.4978 -53.0674 28.4846 -51.8909 -55.1177 39.0405 29.8442 39.5718 5.32386 TIMING: 41866500 CPU: 30798.4, 0.00962944/step Wall: 30798.4, 0.00962944/step, 21.7559 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41866500 1883.9822 10451.7722 6965.6273 93.2684 -81341.7785 517.7951 0.0000 0.0000 24456.0721 -36973.2612 310.7909 -61429.3333 -36796.9324 309.0244 -241.7988 -219.6443 351755.0485 -20.7743 -20.0972 LDB: ============= START OF LOAD BALANCING ============== 30800.5 LDB: ============== END OF LOAD BALANCING =============== 30800.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30800.5 LDB: ============= START OF LOAD BALANCING ============== 30800.9 LDB: Largest compute 2464 load 0.041482 is 12.5% of average load 0.332074 LDB: Average compute 0.012419 is 3.7% of average load 0.332074 LDB: TIME 30800.9 LOAD: AVG 0.332074 MAX 0.358825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30800.9 LOAD: AVG 0.332074 MAX 0.358825 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30800.9 LOAD: AVG 0.332074 MAX 0.351688 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30800.9 LDB: =============== DONE WITH MIGRATION ================ 30800.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41867000 -139.735 -181.374 -391.279 -181.374 279.829 -9.64749 -391.279 -9.64749 300.509 GPRESSURE: 41867000 -276.221 -148.026 -466.377 -172.443 418.209 -16.2473 -345.593 171.719 347.25 PRESSAVG: 41867000 19.1296 -10.0864 4.49183 -10.0864 -56.0032 -30.5826 4.49183 -30.5826 15.078 GPRESSAVG: 41867000 17.007 -8.69256 4.5208 -10.2686 -55.5812 -33.0586 3.8368 -30.9198 14.3572 TIMING: 41867000 CPU: 30803.2, 0.00973796/step Wall: 30803.2, 0.00973796/step, 21.9997 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41867000 1939.5394 10457.7741 6989.7118 94.9688 -81379.8641 669.0557 0.0000 0.0000 24420.9048 -36807.9096 310.3440 -61228.8143 -36629.3964 310.2593 146.8675 163.0790 350451.2921 -7.2652 -8.0723 PRESSURE: 41867500 -85.407 42.4795 65.2036 42.4795 485.963 141.863 65.2036 141.863 -117.244 GPRESSURE: 41867500 -72.2702 109.341 112.678 -2.28027 558.974 106.779 -36.4689 89.188 -148.916 PRESSAVG: 41867500 28.0096 -50.0916 25.4899 -50.0916 -42.0038 70.5653 25.4899 70.5653 32.8786 GPRESSAVG: 41867500 27.5302 -50.4611 24.6056 -51.8316 -42.608 71.8017 26.2205 69.2977 31.5824 TIMING: 41867500 CPU: 30808.1, 0.00968651/step Wall: 30808.1, 0.00968651/step, 21.8821 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41867500 1932.8224 10407.2798 6947.8250 94.0369 -81396.9492 701.9183 0.0000 0.0000 24404.3561 -36908.7106 310.1337 -61313.0667 -36729.3293 310.9182 94.4373 112.5958 350935.5062 6.2948 5.5015 PRESSURE: 41868000 167.375 93.1602 -91.4612 93.1602 -176.085 124.073 -91.4612 124.073 -6.43035 GPRESSURE: 41868000 272.834 261.659 -74.3212 -14.5675 -206.804 294.953 -130.905 75.7766 -75.2462 PRESSAVG: 41868000 36.6055 15.8461 3.16117 15.8461 -62.1598 89.352 3.16117 89.352 18.6586 GPRESSAVG: 41868000 36.9198 14.8656 3.54715 16.5761 -62.7202 89.1006 3.48371 89.9241 17.7683 TIMING: 41868000 CPU: 30812.9, 0.00972136/step Wall: 30812.9, 0.00972136/step, 21.9595 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41868000 1897.8803 10439.5169 6903.7560 76.7579 -81385.7481 679.5323 0.0000 0.0000 24388.8877 -36999.4169 309.9372 -61388.3046 -36826.9191 310.0555 -5.0467 -3.0719 352180.1842 -2.2986 -2.6774 LDB: ============= START OF LOAD BALANCING ============== 30816.1 LDB: ============== END OF LOAD BALANCING =============== 30816.1 LDB: =============== DONE WITH MIGRATION ================ 30816.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30816.5 LDB: Largest compute 2570 load 0.042500 is 12.9% of average load 0.330630 LDB: Average compute 0.012455 is 3.8% of average load 0.330630 LDB: TIME 30816.5 LOAD: AVG 0.33063 MAX 0.355868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30816.5 LOAD: AVG 0.33063 MAX 0.355868 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30816.5 LOAD: AVG 0.33063 MAX 0.350192 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30816.5 LDB: =============== DONE WITH MIGRATION ================ 30816.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41868500 404.813 -109.644 1.20893 -109.644 204.522 -268.746 1.20893 -268.746 80.5179 GPRESSURE: 41868500 448.2 -129.517 61.2884 -150.375 200.017 -353.051 214.169 -139.09 116.885 PRESSAVG: 41868500 40.3913 -4.76572 -10.5334 -4.76572 -46.6127 34.4155 -10.5334 34.4155 -25.6598 GPRESSAVG: 41868500 40.1817 -4.62947 -12.2841 -5.54727 -45.8586 33.9987 -9.37358 34.6159 -23.6141 TIMING: 41868500 CPU: 30817.8, 0.00967923/step Wall: 30817.8, 0.00967923/step, 21.863 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41868500 1901.8198 10392.7352 6999.2050 89.7504 -81336.0282 603.2518 0.0000 0.0000 24535.1798 -36814.0862 311.7963 -61349.2660 -36625.5710 311.2186 229.9508 255.0340 350561.3625 -10.6271 -9.7636 PRESSURE: 41869000 367.96 -196.971 77.3725 -196.971 -386.966 -346.47 77.3725 -346.47 864.045 GPRESSURE: 41869000 284.891 -245.599 198.923 -357.207 -208.976 -367.016 -180.425 -364.261 842.943 PRESSAVG: 41869000 -20.7026 -18.4214 -13.4905 -18.4214 3.54829 -1.14921 -13.4905 -1.14921 0.626415 GPRESSAVG: 41869000 -21.5931 -17.747 -13.0672 -19.0562 4.18739 -1.50797 -12.9316 -0.522039 0.921769 TIMING: 41869000 CPU: 30822.6, 0.00960189/step Wall: 30822.6, 0.00960189/step, 21.6869 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41869000 1893.3268 10518.6039 6974.3452 79.4810 -81432.8737 764.9556 0.0000 0.0000 24242.7710 -36959.3901 308.0803 -61202.1611 -36774.6595 311.2291 281.6796 306.2858 350287.1145 -5.5093 -5.4946 PRESSURE: 41869500 18.6393 85.0625 92.451 85.0625 126.687 -111.485 92.451 -111.485 548.692 GPRESSURE: 41869500 207.408 -142.432 108.913 256.336 76.774 -127.198 -20.9095 -160.792 439.725 PRESSAVG: 41869500 -12.955 -26.0685 50.9424 -26.0685 86.4371 33.3535 50.9424 33.3535 12.363 GPRESSAVG: 41869500 -11.7008 -28.9439 51.5488 -25.8905 87.8822 32.7702 49.1833 32.1414 11.5063 TIMING: 41869500 CPU: 30827.5, 0.00977434/step Wall: 30827.5, 0.00977435/step, 22.0751 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41869500 1867.0925 10358.2778 7016.6807 80.6645 -81575.9887 726.8028 0.0000 0.0000 24455.4271 -37071.0432 310.7828 -61526.4704 -36893.5013 310.6523 231.3396 241.3024 349653.2566 28.6151 29.2293 LDB: ============= START OF LOAD BALANCING ============== 30831.6 LDB: ============== END OF LOAD BALANCING =============== 30831.6 LDB: =============== DONE WITH MIGRATION ================ 30831.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30831.9 LDB: Largest compute 2561 load 0.041936 is 12.7% of average load 0.330027 LDB: Average compute 0.012472 is 3.8% of average load 0.330027 LDB: TIME 30832 LOAD: AVG 0.330027 MAX 0.354243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30832 LOAD: AVG 0.330027 MAX 0.354243 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30832 LOAD: AVG 0.330027 MAX 0.349266 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30832 LDB: =============== DONE WITH MIGRATION ================ 30832 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 -321.588 -143.482 -251.609 -143.482 448.941 65.9215 -251.609 65.9215 -188.132 GPRESSURE: 41870000 -227.794 -48.9615 -282.041 -213.013 423.013 115.386 -391.187 41.9384 -101.086 PRESSAVG: 41870000 -43.4885 26.429 -5.29271 26.429 15.4041 -11.3063 -5.2927 -11.3063 11.723 GPRESSAVG: 41870000 -43.3112 26.7661 -5.34016 26.0531 16.0814 -10.8013 -4.38627 -11.2502 11.8017 TIMING: 41870000 CPU: 30832.3, 0.00971438/step Wall: 30832.3, 0.00971438/step, 21.9383 hours remaining, 3932.648438 MB of memory 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 1904.7896 10273.6138 6988.5511 87.7189 -81516.7520 721.2503 0.0000 0.0000 24366.4639 -37174.3645 309.6522 -61540.8284 -37001.9163 309.6170 -20.2597 31.3778 350702.1062 -5.4538 -5.1427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41870000 PRESSURE: 41870500 -106.446 -274.577 75.3888 -274.577 391.456 -155.898 75.3888 -155.898 521.144 GPRESSURE: 41870500 -2.33245 5.13034 -177.721 -35.1741 376.378 -132.415 126.385 -220.343 530.674 PRESSAVG: 41870500 -10.5162 1.73093 -8.52219 1.73093 15.8252 -15.1616 -8.52219 -15.1616 -22.1646 GPRESSAVG: 41870500 -9.95787 1.71065 -9.47687 1.28657 16.1128 -13.8786 -9.50417 -14.8907 -22.0946 TIMING: 41870500 CPU: 30837.1, 0.00966922/step Wall: 30837.1, 0.00966922/step, 21.835 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41870500 1916.8522 10463.6395 6929.5581 84.2828 -81536.2060 795.4099 0.0000 0.0000 24377.3881 -36969.0755 309.7910 -61346.4636 -36788.6552 309.6762 268.7179 301.5729 350597.3906 -5.6185 -5.3132 PRESSURE: 41871000 -475.246 -64.7139 12.7648 -64.7139 -58.8138 61.1201 12.7648 61.1201 -376.485 GPRESSURE: 41871000 -338.39 -190.314 20.8731 -20.0959 -177.13 206.083 25.6846 2.41129 -367.88 PRESSAVG: 41871000 28.2076 -24.5081 -9.6543 -24.5081 -6.39875 58.1895 -9.6543 58.1895 3.52368 GPRESSAVG: 41871000 27.1501 -27.0288 -8.07007 -22.9682 -7.25938 55.4881 -9.7826 59.6998 2.95218 TIMING: 41871000 CPU: 30842, 0.009717/step Wall: 30842, 0.009717/step, 21.9415 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41871000 1935.0457 10421.3091 6985.6247 88.3999 -81234.2015 532.7899 0.0000 0.0000 24356.0219 -36915.0102 309.5195 -61271.0321 -36736.0372 310.3552 -303.5150 -294.4666 350607.3745 8.4442 7.6143 LDB: ============= START OF LOAD BALANCING ============== 30847.1 LDB: ============== END OF LOAD BALANCING =============== 30847.1 LDB: =============== DONE WITH MIGRATION ================ 30847.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30847.5 LDB: Largest compute 2557 load 0.044378 is 13.5% of average load 0.329098 LDB: Average compute 0.012462 is 3.8% of average load 0.329098 LDB: TIME 30847.5 LOAD: AVG 0.329098 MAX 0.352264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30847.5 LOAD: AVG 0.329098 MAX 0.352264 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30847.5 LOAD: AVG 0.329098 MAX 0.348418 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30847.5 LDB: =============== DONE WITH MIGRATION ================ 30847.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41871500 -205.511 132.594 203.359 132.594 -314.026 261.353 203.359 261.353 1.17284 GPRESSURE: 41871500 -294.19 53.989 127.935 129.819 -130.206 297.663 87.3391 339.673 -58.8667 PRESSAVG: 41871500 75.5405 22.4984 48.9971 22.4984 -35.658 40.8543 48.9971 40.8543 -16.2037 GPRESSAVG: 41871500 73.9402 21.831 48.0548 24.0881 -35.3001 41.1967 48.7835 41.2015 -16.2424 TIMING: 41871500 CPU: 30846.9, 0.00973655/step Wall: 30846.9, 0.00973655/step, 21.9843 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41871500 1894.4801 10605.4564 7004.9418 98.7585 -81238.0826 488.7715 0.0000 0.0000 24309.0343 -36836.6401 308.9224 -61145.6744 -36652.2147 310.4753 -172.7881 -161.0874 350357.1005 7.8929 7.4659 PRESSURE: 41872000 322.456 66.2143 -36.5444 66.2143 330.514 92.5241 -36.5444 92.5241 577.432 GPRESSURE: 41872000 261.412 115.232 -159.88 47.3699 334.221 16.0989 -18.1056 281.793 733.532 PRESSAVG: 41872000 42.0021 16.2954 -16.0023 16.2954 -8.19647 -22.7726 -16.0023 -22.7726 4.70406 GPRESSAVG: 41872000 41.5868 16.9361 -15.907 15.2907 -9.46727 -21.6307 -16.0048 -24.4461 4.97057 TIMING: 41872000 CPU: 30851.8, 0.00982175/step Wall: 30851.8, 0.00982176/step, 22.1753 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41872000 1900.5151 10506.2837 6966.1724 86.5865 -81746.4838 894.0071 0.0000 0.0000 24543.2667 -36849.6524 311.8990 -61392.9191 -36671.3742 311.7862 410.1338 443.0551 348698.9631 12.8366 12.3634 PRESSURE: 41872500 189.205 107.264 112.212 107.264 351.101 355.776 112.212 355.776 260.967 GPRESSURE: 41872500 225.129 56.0941 159.672 213.83 317.653 336.669 334.669 367.219 227.08 PRESSAVG: 41872500 52.9266 -92.3253 69.2794 -92.3253 -46.3297 35.6387 69.2794 35.6387 6.04793 GPRESSAVG: 41872500 54.474 -92.2019 69.8799 -91.7937 -44.9934 36.6845 69.0975 34.772 4.67488 TIMING: 41872500 CPU: 30856.7, 0.00979305/step Wall: 30856.7, 0.00979305/step, 22.1092 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41872500 1924.3081 10342.6553 7019.9398 82.4103 -81096.3591 591.2912 0.0000 0.0000 24589.6376 -36546.1168 312.4883 -61135.7544 -36365.0319 311.1497 267.0910 256.6205 350635.6572 4.2149 4.7185 LDB: ============= START OF LOAD BALANCING ============== 30862.8 LDB: ============== END OF LOAD BALANCING =============== 30862.8 LDB: =============== DONE WITH MIGRATION ================ 30862.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30863.1 LDB: Largest compute 95 load 0.040919 is 12.4% of average load 0.329895 LDB: Average compute 0.012441 is 3.8% of average load 0.329895 LDB: TIME 30863.2 LOAD: AVG 0.329895 MAX 0.370383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30863.2 LOAD: AVG 0.329895 MAX 0.370383 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30863.2 LOAD: AVG 0.329895 MAX 0.349352 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30863.2 LDB: =============== DONE WITH MIGRATION ================ 30863.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41873000 196.257 283.746 199.58 283.746 282.678 -412.891 199.58 -412.891 -289.961 GPRESSURE: 41873000 286.892 271.251 176.074 180.346 213.092 -354.44 249.134 -350.845 -254.733 PRESSAVG: 41873000 -6.01537 -0.551448 67.8189 -0.551448 -12.9309 3.12039 67.8189 3.12039 14.0543 GPRESSAVG: 41873000 -8.19911 -0.926273 66.8173 -3.02 -13.1128 1.35715 67.7342 3.79499 14.6159 TIMING: 41873000 CPU: 30861.6, 0.00975631/step Wall: 30861.6, 0.00975631/step, 22.0249 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41873000 1872.3985 10457.2120 6970.3535 88.3487 -81194.6493 571.6978 0.0000 0.0000 24594.2538 -36640.3852 312.5470 -61234.6389 -36463.8254 311.5223 62.9910 81.7505 349820.3965 -1.6306 -2.2320 PRESSURE: 41873500 518.315 172.372 78.1082 172.372 169.373 -214.659 78.1082 -214.659 182.336 GPRESSURE: 41873500 426.229 66.8491 -93.3773 86.8835 328.53 -174.482 224.681 -171.702 208.06 PRESSAVG: 41873500 44.5026 13.3 34.7875 13.3 4.81081 12.8726 34.7875 12.8726 -2.46521 GPRESSAVG: 41873500 45.4258 13.5728 35.1304 16.3894 5.0511 11.5819 34.2248 10.0386 -1.41061 TIMING: 41873500 CPU: 30866.4, 0.00976628/step Wall: 30866.4, 0.00976628/step, 22.046 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41873500 1908.6885 10500.5181 7005.1643 89.0304 -81428.4620 645.3976 0.0000 0.0000 24287.8768 -36991.7863 308.6535 -61279.6631 -36813.3473 310.6804 290.0078 320.9399 350014.7118 15.6161 16.3554 PRESSURE: 41874000 188.745 -343.643 116.143 -343.643 -91.3907 169.502 116.143 169.502 26.833 GPRESSURE: 41874000 132.518 -492.03 225.407 -276.235 -79.8238 74.7656 145.557 259.055 96.4424 PRESSAVG: 41874000 4.2874 -17.0403 60.8061 -17.0403 -4.00358 -17.1339 60.8061 -17.1339 26.5493 GPRESSAVG: 41874000 3.19627 -18.2934 60.8474 -16.623 -4.18331 -17.7613 61.0565 -19.2869 26.4652 TIMING: 41874000 CPU: 30871.4, 0.00982885/step Wall: 30871.4, 0.00982885/step, 22.1859 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41874000 1914.3683 10356.8108 6927.5273 90.7971 -81496.8911 605.0532 0.0000 0.0000 24285.3734 -37316.9610 308.6217 -61602.3344 -37141.9848 309.3187 41.3957 49.7121 348951.4397 8.9444 8.4927 PRESSURE: 41874500 175.806 -134.423 -65.0098 -134.423 -1.49428 118.686 -65.0098 118.686 -303.788 GPRESSURE: 41874500 282.895 -193.458 -162.439 -97.8348 -76.8936 -8.66497 96.1965 51.1049 -223.677 PRESSAVG: 41874500 7.40221 -12.79 31.4102 -12.79 -37.7655 -37.3784 31.4102 -37.3784 -10.4537 GPRESSAVG: 41874500 5.62785 -12.8689 31.7078 -12.7471 -37.218 -37.4016 31.3859 -39.5606 -8.61223 TIMING: 41874500 CPU: 30876.2, 0.00978141/step Wall: 30876.2, 0.00978141/step, 22.0775 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41874500 1932.0532 10264.0350 6981.1050 77.0361 -81445.7476 679.4916 0.0000 0.0000 24348.9208 -37163.1058 309.4293 -61512.0266 -36988.4557 309.2214 -43.1587 -5.8919 349083.5135 -13.6057 -13.4008 LDB: ============= START OF LOAD BALANCING ============== 30878.4 LDB: ============== END OF LOAD BALANCING =============== 30878.4 LDB: =============== DONE WITH MIGRATION ================ 30878.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30878.8 LDB: Largest compute 2561 load 0.042952 is 13.0% of average load 0.330715 LDB: Average compute 0.012478 is 3.8% of average load 0.330715 LDB: TIME 30878.9 LOAD: AVG 0.330715 MAX 0.367648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30878.9 LOAD: AVG 0.330715 MAX 0.367648 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30878.9 LOAD: AVG 0.330715 MAX 0.350169 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30878.9 LDB: =============== DONE WITH MIGRATION ================ 30878.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41875000 WRITING COORDINATES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41875000 -130.787 40.1008 -148.249 40.1008 -400.516 -238.379 -148.249 -238.379 297.226 GPRESSURE: 41875000 -146.396 76.3698 -52.709 -27.4927 -372.965 -86.8473 -241.584 -84.8365 343.714 PRESSAVG: 41875000 34.3812 52.8278 -15.0964 52.8278 -28.1782 -39.2294 -15.0964 -39.2294 -14.6829 GPRESSAVG: 41875000 33.5241 50.2757 -14.0818 52.0052 -28.1784 -42.7604 -14.7083 -38.7015 -14.0227 TIMING: 41875000 CPU: 30881.1, 0.00975827/step Wall: 30881.1, 0.00975827/step, 22.0239 hours remaining, 3932.648438 MB of memory 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 1887.3030 10465.4768 6948.4537 96.8858 -81279.4571 614.6810 0.0000 0.0000 24373.5380 -36893.1189 309.7421 -61266.6568 -36709.3128 309.5930 -78.0258 -58.5489 351729.5617 -2.8266 -2.8923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41875000 WRITING VELOCITIES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41875500 -438.96 48.4836 11.3624 48.4836 -444.742 -180.655 11.3624 -180.655 -148.3 GPRESSURE: 41875500 -363.164 191.959 145.373 122.809 -374.226 -133.065 -121.481 -225.199 -210.702 PRESSAVG: 41875500 93.8911 15.2227 -4.43203 15.2227 -89.9276 -40.1151 -4.43203 -40.1151 -4.24079 GPRESSAVG: 41875500 93.1822 15.5159 -3.47103 16.7516 -90.1566 -38.8524 -6.2446 -43.0374 -4.6893 TIMING: 41875500 CPU: 30886, 0.00967345/step Wall: 30886, 0.00967345/step, 21.8311 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41875500 1903.7003 10378.5503 6947.3165 76.3747 -81425.4410 683.1816 0.0000 0.0000 24329.4489 -37106.8686 309.1818 -61436.3175 -36919.8275 310.2954 -344.0005 -316.0307 351248.9747 -0.0924 -0.5545 PRESSURE: 41876000 215.329 279.861 -67.0249 279.861 -550.434 167.429 -67.0249 167.429 -172.673 GPRESSURE: 41876000 291.868 320.406 -159.485 252.301 -378.667 182.908 134.822 79.6951 -346.387 PRESSAVG: 41876000 -61.8189 22.7342 -53.2764 22.7342 34.7741 -51.7276 -53.2764 -51.7276 13.2902 GPRESSAVG: 41876000 -61.6428 22.7188 -54.5612 22.149 35.2152 -53.0539 -51.4092 -50.5801 10.5199 TIMING: 41876000 CPU: 30890.8, 0.00967299/step Wall: 30890.8, 0.00967299/step, 21.8287 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41876000 1915.6417 10526.1609 6977.1146 80.2867 -81021.8793 354.0105 0.0000 0.0000 24151.4211 -37017.2438 306.9194 -61168.6649 -36840.2067 309.7602 -169.2592 -144.3952 351387.5296 -4.5849 -5.3026 LDB: ============= START OF LOAD BALANCING ============== 30894 LDB: ============== END OF LOAD BALANCING =============== 30894 LDB: =============== DONE WITH MIGRATION ================ 30894 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30894.3 LDB: Largest compute 2560 load 0.042835 is 13.0% of average load 0.330323 LDB: Average compute 0.012474 is 3.8% of average load 0.330323 LDB: TIME 30894.4 LOAD: AVG 0.330323 MAX 0.371014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30894.4 LOAD: AVG 0.330323 MAX 0.371014 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30894.4 LOAD: AVG 0.330323 MAX 0.349961 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30894.4 LDB: =============== DONE WITH MIGRATION ================ 30894.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41876500 745.953 424.209 227.48 424.209 -116.324 -188.565 227.48 -188.565 -241.664 GPRESSURE: 41876500 796.633 424.297 359.023 314.953 -145.982 -121.192 242.401 -248.36 -196.298 PRESSAVG: 41876500 114.559 46.2196 -65.4251 46.2196 -49.988 -45.3252 -65.4251 -45.3252 0.0653055 GPRESSAVG: 41876500 114.019 48.0253 -65.5719 45.9736 -48.5816 -45.3275 -63.234 -43.907 2.02227 TIMING: 41876500 CPU: 30895.7, 0.00971743/step Wall: 30895.7, 0.00971743/step, 21.9277 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41876500 1879.4526 10274.6852 6932.4598 89.6148 -81833.6915 729.7558 0.0000 0.0000 24355.5613 -37572.1620 309.5136 -61927.7233 -37403.7488 308.9644 129.3217 151.4507 349877.1886 21.5455 22.4864 PRESSURE: 41877000 246.249 -44.278 -3.60502 -44.278 147.339 -239.739 -3.60502 -239.739 158.442 GPRESSURE: 41877000 196.591 -120.165 99.3832 -143.125 101.225 -75.5406 -63.5603 -200.395 297.39 PRESSAVG: 41877000 30.4311 4.72122 32.6683 4.72122 14.6733 5.40803 32.6683 5.40803 -4.55955 GPRESSAVG: 41877000 30.961 5.89424 33.96 3.39689 15.4873 5.13942 32.3887 7.63223 -5.43964 TIMING: 41877000 CPU: 30900.5, 0.00975811/step Wall: 30900.5, 0.00975811/step, 22.0181 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41877000 1889.9209 10288.0884 6921.4527 86.1002 -81708.1432 675.8448 0.0000 0.0000 24146.4505 -37700.2857 306.8562 -61846.7362 -37527.9971 307.6718 184.0099 198.4022 348779.2124 13.5149 13.6695 PRESSURE: 41877500 -393.481 -155.144 -219.384 -155.144 -501.757 262.473 -219.384 262.473 -68.234 GPRESSURE: 41877500 -330.71 51.1846 -310.646 -43.1821 -482.855 76.9036 -158.676 156.839 -111.401 PRESSAVG: 41877500 -21.5722 2.7878 67.8945 2.7878 39.4145 42.6818 67.8945 42.6818 15.7788 GPRESSAVG: 41877500 -21.4055 0.198523 66.46 2.62936 38.5051 36.2445 67.3133 43.8818 16.6442 TIMING: 41877500 CPU: 30905.4, 0.00969048/step Wall: 30905.4, 0.00969048/step, 21.8641 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41877500 1863.4282 10561.7370 6903.7701 89.3313 -81227.0671 448.7215 0.0000 0.0000 24399.4300 -36960.6489 310.0711 -61360.0789 -36772.1296 309.2866 -321.1575 -308.3221 350464.8042 11.2070 11.2479 LDB: ============= START OF LOAD BALANCING ============== 30909.5 LDB: ============== END OF LOAD BALANCING =============== 30909.5 LDB: =============== DONE WITH MIGRATION ================ 30909.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30909.9 LDB: Largest compute 2466 load 0.042154 is 12.7% of average load 0.332067 LDB: Average compute 0.012485 is 3.8% of average load 0.332067 LDB: TIME 30909.9 LOAD: AVG 0.332067 MAX 0.356061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30909.9 LOAD: AVG 0.332067 MAX 0.356061 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30909.9 LOAD: AVG 0.332067 MAX 0.351078 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30909.9 LDB: =============== DONE WITH MIGRATION ================ 30909.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41878000 -22.5363 357.24 35.1684 357.24 141.769 205.392 35.1684 205.392 -539.629 GPRESSURE: 41878000 62.4023 495.883 -4.50544 220.721 58.9954 229.997 34.9302 411.159 -522.532 PRESSAVG: 41878000 -27.0964 10.144 -20.7517 10.144 -9.3828 22.929 -20.7517 22.929 -10.9214 GPRESSAVG: 41878000 -26.2949 9.39197 -20.1052 10.5241 -9.0006 25.8657 -20.5802 22.4586 -12.361 TIMING: 41878000 CPU: 30910.3, 0.00976012/step Wall: 30910.3, 0.00976012/step, 22.0199 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41878000 1927.6710 10332.4949 6930.3919 82.7515 -81793.7299 774.7523 0.0000 0.0000 24291.1837 -37454.4846 308.6955 -61745.6683 -37276.4091 309.7991 -140.1320 -133.7115 348959.7124 -15.8002 -15.8855 PRESSURE: 41878500 -82.7579 -83.0119 -170.807 -83.0119 30.0143 258.664 -170.807 258.664 289.433 GPRESSURE: 41878500 -36.4329 -49.0681 -49.1853 -204.564 129.714 90.0781 -287.666 256.773 165.648 PRESSAVG: 41878500 31.788 76.4964 9.6194 76.4964 -4.96953 4.82673 9.6194 4.82673 3.49782 GPRESSAVG: 41878500 31.4974 76.0583 9.23217 75.3765 -5.57369 4.89569 10.9048 6.03987 3.02701 TIMING: 41878500 CPU: 30915.1, 0.00974085/step Wall: 30915.1, 0.00974085/step, 21.9751 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41878500 1888.5891 10274.5493 6906.6337 102.3978 -81467.1614 598.9376 0.0000 0.0000 24504.8449 -37191.2092 311.4108 -61696.0541 -37014.0708 309.5447 78.8966 86.3098 349494.9986 10.1054 9.6503 PRESSURE: 41879000 -211.679 -297.555 -520.011 -297.555 -190.366 -107.653 -520.011 -107.653 -268.437 GPRESSURE: 41879000 -288.344 -226.593 -555.602 -172.198 -187.34 -23.5778 -444.57 3.78072 -183.546 PRESSAVG: 41879000 37.9942 -7.82263 -4.84559 -7.82263 -31.7223 27.5166 -4.84559 27.5166 20.3162 GPRESSAVG: 41879000 38.8668 -5.89264 -5.73649 -9.33725 -31.2194 26.8254 -5.22223 26.2187 19.8874 TIMING: 41879000 CPU: 30920, 0.00964079/step Wall: 30920, 0.00964079/step, 21.748 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41879000 1918.6781 10460.4204 6924.4102 98.4066 -81386.9509 416.7526 0.0000 0.0000 24235.0600 -37333.2230 307.9823 -61568.2830 -37153.5001 309.5297 -223.4942 -219.7432 348871.1495 8.8627 9.1783 LDB: ============= START OF LOAD BALANCING ============== 30925.1 LDB: ============== END OF LOAD BALANCING =============== 30925.1 LDB: =============== DONE WITH MIGRATION ================ 30925.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30925.5 LDB: Largest compute 276 load 0.044286 is 13.5% of average load 0.328465 LDB: Average compute 0.012420 is 3.8% of average load 0.328465 LDB: TIME 30925.5 LOAD: AVG 0.328465 MAX 0.358045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30925.5 LOAD: AVG 0.328465 MAX 0.358045 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30925.5 LOAD: AVG 0.328465 MAX 0.347832 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30925.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30925.5 PRESSURE: 41879500 -288.629 238.572 131.686 238.572 -75.5341 147.256 131.686 147.256 -439.841 GPRESSURE: 41879500 -297.96 259.001 20.0055 46.9376 -48.4672 207.355 87.2934 36.1683 -362.285 PRESSAVG: 41879500 25.9009 20.4281 15.8886 20.4281 -46.3459 10.576 15.8886 10.576 -1.31233 GPRESSAVG: 41879500 24.1341 18.1964 14.8087 21.6217 -47.3786 9.67476 18.7153 7.47656 -1.15831 TIMING: 41879500 CPU: 30924.8, 0.0097752/step Wall: 30924.8, 0.0097752/step, 22.0499 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41879500 1852.4388 10444.8965 6925.8267 86.8360 -81472.5381 687.7635 0.0000 0.0000 24272.8910 -37201.8855 308.4631 -61474.7765 -37020.5925 309.3420 -268.0013 -236.2373 350339.5103 -7.2525 -8.1343 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 -312.295 44.6063 52.0814 44.6063 13.8827 -140.852 52.0814 -140.852 373.463 GPRESSURE: 41880000 -192.834 83.2547 90.7643 -131.865 60.7375 -188.942 9.6681 18.4608 247.624 PRESSAVG: 41880000 66.6812 18.5322 13.7778 18.5322 -22.1696 -5.87714 13.7778 -5.87714 12.1412 GPRESSAVG: 41880000 67.8234 20.1317 14.5464 19.6442 -22.1321 -6.02198 12.7491 -3.99587 10.7911 TIMING: 41880000 CPU: 30929.7, 0.00966562/step Wall: 30929.7, 0.00966562/step, 21.8014 hours remaining, 3932.648438 MB of memory 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 1864.6466 10557.4678 6864.7035 73.9019 -81366.2378 547.1709 0.0000 0.0000 24638.6161 -36819.7311 313.1107 -61458.3472 -36639.4731 309.9231 25.0170 38.5093 349187.3655 18.8842 18.8275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41880000 PRESSURE: 41880500 -62.8642 -198.65 194.521 -198.65 -123.28 54.4379 194.521 54.4379 66.1012 GPRESSURE: 41880500 -51.6422 -170.987 356.979 -174.527 -184.922 4.38332 202.345 40.9517 222.466 PRESSAVG: 41880500 37.2806 38.7669 -13.9443 38.7669 -32.0343 -34.5055 -13.9443 -34.5055 16.6565 GPRESSAVG: 41880500 37.8646 38.3979 -13.8976 37.0068 -31.3477 -34.6406 -13.425 -33.3982 18.4358 TIMING: 41880500 CPU: 30934.6, 0.00989082/step Wall: 30934.6, 0.00989082/step, 22.3079 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41880500 1916.8464 10560.3828 6926.1614 91.7292 -81317.9935 658.3760 0.0000 0.0000 24381.7638 -36782.7339 309.8466 -61164.4977 -36608.2775 311.7455 -40.0144 -4.6994 350341.6340 7.3010 8.3176 LDB: ============= START OF LOAD BALANCING ============== 30940.7 LDB: ============== END OF LOAD BALANCING =============== 30940.7 LDB: =============== DONE WITH MIGRATION ================ 30940.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30941.1 LDB: Largest compute 2561 load 0.042422 is 12.9% of average load 0.329028 LDB: Average compute 0.012454 is 3.8% of average load 0.329028 LDB: TIME 30941.1 LOAD: AVG 0.329028 MAX 0.363574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30941.1 LOAD: AVG 0.329028 MAX 0.363574 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30941.1 LOAD: AVG 0.329028 MAX 0.348594 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30941.1 LDB: =============== DONE WITH MIGRATION ================ 30941.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41881000 -280.765 -10.6695 370.358 -10.6695 -121.081 185.692 370.358 185.692 -282.725 GPRESSURE: 41881000 -260.161 -83.2931 355.007 124.984 -139.831 216.565 348.077 213.475 -303.68 PRESSAVG: 41881000 -20.2489 -22.592 -0.649988 -22.592 43.609 19.1474 -0.649988 19.1474 11.9843 GPRESSAVG: 41881000 -19.8281 -23.8402 -0.710106 -23.9647 43.6497 17.2269 -0.710759 19.6987 10.6699 TIMING: 41881000 CPU: 30939.5, 0.0096787/step Wall: 30939.5, 0.0096787/step, 21.8282 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41881000 1955.4585 10503.2135 6883.3899 76.7858 -81632.9284 545.2344 0.0000 0.0000 24505.8256 -37163.0208 311.4232 -61668.8464 -36979.8429 310.6953 -228.1905 -234.5574 350954.8250 11.7815 11.4971 PRESSURE: 41881500 439.983 130.559 186.698 130.559 -221.401 339.811 186.698 339.811 -388.994 GPRESSURE: 41881500 332.947 163.049 174.642 36.9296 -112.491 249.952 200.952 267.07 -397.737 PRESSAVG: 41881500 -14.5295 -27.912 -7.13398 -27.912 41.0049 -32.4572 -7.13398 -32.4572 -1.75376 GPRESSAVG: 41881500 -13.4213 -26.5551 -6.17557 -29.6829 41.2383 -32.5777 -6.15034 -29.9591 -0.659816 TIMING: 41881500 CPU: 30944.3, 0.0095956/step Wall: 30944.3, 0.0095956/step, 21.6394 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41881500 1860.6135 10430.4890 6912.6334 98.4988 -81377.3195 468.7880 0.0000 0.0000 24456.7727 -37149.5240 310.7999 -61606.2968 -36968.0266 309.9111 -56.8042 -59.0939 349532.6824 8.2405 9.0524 PRESSURE: 41882000 -418.062 254.939 175.504 254.939 -287.81 -152.398 175.504 -152.398 -159.02 GPRESSURE: 41882000 -459.699 312.818 352.578 306.591 -257.313 -169.728 93.8027 -45.2036 -61.6378 PRESSAVG: 41882000 -18.6718 17.7458 -38.4771 17.7458 -18.7872 -10.8331 -38.4771 -10.8331 -18.7109 GPRESSAVG: 41882000 -19.7558 17.0786 -34.8722 20.8985 -17.7778 -9.8683 -38.8673 -10.1847 -18.7198 TIMING: 41882000 CPU: 30949.1, 0.00965921/step Wall: 30949.1, 0.00965921/step, 21.7815 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41882000 1890.5055 10434.9335 6850.4741 85.0658 -81445.0548 648.7178 0.0000 0.0000 24139.6782 -37395.6798 306.7702 -61535.3580 -37234.1174 308.1128 -288.2975 -259.5502 351344.8321 -18.7233 -18.7511 PRESSURE: 41882500 -264.794 -203.818 -333.616 -203.818 438.787 86.7496 -333.616 86.7496 681.4 GPRESSURE: 41882500 -79.3676 -338.971 -238.069 -276.229 309.418 102.694 -250.56 110.766 620.889 PRESSAVG: 41882500 -31.1994 -15.2585 20.6644 -15.2585 -8.97298 -65.3871 20.6644 -65.3871 16.4066 GPRESSAVG: 41882500 -30.3501 -15.2387 20.3347 -16.8846 -9.50665 -64.1243 18.7684 -65.4213 17.0692 TIMING: 41882500 CPU: 30953.9, 0.00959874/step Wall: 30953.9, 0.00959875/step, 21.6438 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41882500 1855.0484 10441.2584 6898.0673 91.9534 -81474.1230 668.3385 0.0000 0.0000 24417.3650 -37102.0920 310.2991 -61519.4570 -36938.1830 308.5233 285.1309 283.6465 349611.2018 -7.9219 -7.5959 LDB: ============= START OF LOAD BALANCING ============== 30956.1 LDB: ============== END OF LOAD BALANCING =============== 30956.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30956.1 LDB: ============= START OF LOAD BALANCING ============== 30956.5 LDB: Largest compute 2562 load 0.046019 is 13.8% of average load 0.332370 LDB: Average compute 0.012465 is 3.8% of average load 0.332370 LDB: TIME 30956.5 LOAD: AVG 0.33237 MAX 0.367502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30956.5 LOAD: AVG 0.33237 MAX 0.367502 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30956.5 LOAD: AVG 0.33237 MAX 0.350158 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30956.5 LDB: =============== DONE WITH MIGRATION ================ 30956.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41883000 478.099 56.177 345.2 56.177 -143.826 -108.241 345.2 -108.241 -71.9026 GPRESSURE: 41883000 480.32 -113.898 497.147 91.9068 -100.077 -23.7197 330.534 -144.029 -44.2492 PRESSAVG: 41883000 -33.4177 16.4101 11.8474 16.4101 1.27161 -0.2753 11.8474 -0.2753 -6.5733 GPRESSAVG: 41883000 -34.7638 15.5757 10.8824 15.1955 1.93425 -0.780927 11.0424 -2.34151 -4.6673 TIMING: 41883000 CPU: 30958.7, 0.009683/step Wall: 30958.7, 0.009683/step, 21.8325 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41883000 1921.9155 10382.6359 6943.6873 81.2512 -81605.1197 737.2625 0.0000 0.0000 24460.9472 -37077.4202 310.8529 -61538.3674 -36898.1804 309.6056 87.4568 111.9979 350296.9978 -12.9065 -12.4990 PRESSURE: 41883500 196.886 -124.098 66.6928 -124.098 272.396 39.6546 66.6928 39.6546 351.866 GPRESSURE: 41883500 194.056 -254.407 -3.61573 -137.169 342.99 -41.9339 119.301 202.064 401.616 PRESSAVG: 41883500 -33.7103 -21.7155 8.8055 -21.7155 31.6105 12.7863 8.8055 12.7863 -15.2439 GPRESSAVG: 41883500 -35.5197 -20.8282 8.84895 -19.8664 31.4402 13.4205 9.3579 12.3408 -14.6383 TIMING: 41883500 CPU: 30963.6, 0.00974022/step Wall: 30963.6, 0.00974022/step, 21.9601 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41883500 1934.6788 10572.2597 6893.9890 96.2646 -81663.4164 798.4678 0.0000 0.0000 24619.7455 -36748.0109 312.8709 -61367.7564 -36591.9633 310.2651 273.7158 312.8874 348936.1246 -5.7812 -6.2393 PRESSURE: 41884000 300.725 32.8563 -50.8674 32.8563 -277.898 81.9206 -50.8674 81.9206 411.821 GPRESSURE: 41884000 307.983 -65.9408 -70.3972 44.0079 -272.025 -1.06192 -225.878 32.8184 412.817 PRESSAVG: 41884000 -30.9726 39.6024 -35.9414 39.6024 36.277 -51.6269 -35.9414 -51.6269 0.964338 GPRESSAVG: 41884000 -30.6864 38.9075 -34.592 40.4917 35.3406 -50.9425 -39.3306 -49.9906 1.35632 TIMING: 41884000 CPU: 30968.4, 0.00962895/step Wall: 30968.4, 0.00962895/step, 21.7079 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41884000 1900.2272 10450.8335 6900.2528 87.6744 -81671.7690 818.4866 0.0000 0.0000 24638.6697 -36875.6249 313.1114 -61514.2947 -36694.3333 311.5856 144.8828 149.5918 352316.5138 2.0896 2.0035 LDB: ============= START OF LOAD BALANCING ============== 30971.6 LDB: ============== END OF LOAD BALANCING =============== 30971.6 LDB: =============== DONE WITH MIGRATION ================ 30971.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30972 LDB: Largest compute 2557 load 0.041967 is 12.7% of average load 0.330007 LDB: Average compute 0.012386 is 3.8% of average load 0.330007 LDB: TIME 30972 LOAD: AVG 0.330007 MAX 0.353414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30972 LOAD: AVG 0.330007 MAX 0.353414 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30972 LOAD: AVG 0.330007 MAX 0.348033 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30972 LDB: =============== DONE WITH MIGRATION ================ 30972 Info: useSync: 1 useProxySync: 0 PRESSURE: 41884500 -114.028 -2.79761 -404.187 -2.79761 142.526 -193.756 -404.187 -193.756 26.2373 GPRESSURE: 41884500 -7.8676 -148.547 -479.143 24.223 166.276 -294.988 -275.848 162.256 -14.4728 PRESSAVG: 41884500 -20.9232 34.4496 -20.9278 34.4496 13.1789 -11.6449 -20.9278 -11.6449 21.3974 GPRESSAVG: 41884500 -20.968 34.0487 -19.082 33.5784 11.3943 -9.80428 -20.419 -13.7186 20.4285 TIMING: 41884500 CPU: 30973.3, 0.00968302/step Wall: 30973.3, 0.00968301/step, 21.8285 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41884500 1875.7052 10299.1416 6875.5624 89.6087 -81427.0586 801.7150 0.0000 0.0000 24525.5813 -36959.7444 311.6743 -61485.3257 -36784.0578 310.4164 18.2452 47.9784 351598.3242 4.5510 3.6183 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 -498.502 -121.213 238.925 -121.213 -552.57 -6.61247 238.925 -6.61247 518.277 GPRESSURE: 41885000 -530.462 -11.5346 402.846 -91.0246 -398.83 164.95 119.808 -25.5313 469.095 PRESSAVG: 41885000 -52.8675 -17.1311 -12.3388 -17.1311 81.4002 71.0674 -12.3388 71.0674 1.10651 GPRESSAVG: 41885000 -53.098 -18.1961 -13.666 -16.9363 83.5236 71.617 -13.8161 72.3469 0.723 TIMING: 41885000 CPU: 30978, 0.00958691/step Wall: 30978, 0.00958691/step, 21.6105 hours remaining, 3932.648438 MB of memory 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 1968.1310 10513.0861 6951.6114 86.3199 -81335.7912 658.4868 0.0000 0.0000 24202.1822 -36955.9737 307.5645 -61158.1560 -36792.2669 310.9649 -177.5982 -153.3989 350703.2657 9.8797 10.3829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41885000 PRESSURE: 41885500 236.475 162.93 -81.6843 162.93 452.993 324.375 -81.6843 324.375 314.617 GPRESSURE: 41885500 295.35 29.2623 -39.1708 89.568 409.743 145.127 35.1154 605.477 380.126 PRESSAVG: 41885500 -32.479 30.6992 -24.0098 30.6992 -8.61898 -6.27102 -24.0098 -6.27102 -15.0654 GPRESSAVG: 41885500 -31.6721 27.9061 -22.1566 30.7021 -7.95922 -8.11159 -25.0165 -6.39465 -13.6387 TIMING: 41885500 CPU: 30982.9, 0.00964145/step Wall: 30982.9, 0.00964145/step, 21.7321 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41885500 1869.3553 10442.8527 6920.8836 104.3881 -81335.2735 627.1778 0.0000 0.0000 24425.2056 -36945.4103 310.3987 -61370.6159 -36769.1785 309.9619 334.6949 361.7396 351004.9689 -18.7211 -17.7567 LDB: ============= START OF LOAD BALANCING ============== 30987 LDB: ============== END OF LOAD BALANCING =============== 30987 LDB: =============== DONE WITH MIGRATION ================ 30987 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30987.3 LDB: Largest compute 2557 load 0.042434 is 12.9% of average load 0.328051 LDB: Average compute 0.012392 is 3.8% of average load 0.328051 LDB: TIME 30987.3 LOAD: AVG 0.328051 MAX 0.354422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 30987.3 LOAD: AVG 0.328051 MAX 0.354422 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 30987.3 LOAD: AVG 0.328051 MAX 0.347575 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 30987.4 LDB: =============== DONE WITH MIGRATION ================ 30987.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41886000 228.091 71.0895 188.882 71.0895 -280.353 -53.9727 188.882 -53.9727 15.2588 GPRESSURE: 41886000 221.854 193.846 138.634 119.091 -234.248 -1.53458 208.303 -136.318 116.35 PRESSAVG: 41886000 -14.8416 38.0002 48.9026 38.0002 54.1422 6.44442 48.9026 6.44442 3.40644 GPRESSAVG: 41886000 -15.8847 37.7601 49.9312 37.9856 55.7641 7.81459 47.6545 2.57498 3.99374 TIMING: 41886000 CPU: 30987.7, 0.0095628/step Wall: 30987.7, 0.0095628/step, 21.5535 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41886000 1943.1898 10336.6663 6912.4629 97.0840 -81702.2515 956.2082 0.0000 0.0000 24378.5494 -37078.0910 309.8058 -61456.6404 -36899.5937 309.9169 -12.3343 34.6521 351657.2304 14.2357 14.6244 PRESSURE: 41886500 -112.568 208.488 -13.4902 208.488 -123.859 -50.0214 -13.4902 -50.0214 -129.185 GPRESSURE: 41886500 -136.896 26.8852 60.2743 220.127 -178.335 -126.043 157.525 -219.845 -33.0025 PRESSAVG: 41886500 -5.70417 54.5057 -0.0816737 54.5057 39.0997 -13.5848 -0.0816737 -13.5848 3.79349 GPRESSAVG: 41886500 -3.87502 54.9548 -0.644563 55.3776 40.3013 -12.5863 0.216406 -12.6643 3.91089 TIMING: 41886500 CPU: 30992.5, 0.00977903/step Wall: 30992.5, 0.00977903/step, 22.0395 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41886500 1888.1333 10387.7342 6918.6662 87.8053 -81285.4069 582.0793 0.0000 0.0000 24388.5996 -37032.3890 309.9335 -61420.9886 -36859.9938 309.8635 -121.8708 -116.0777 350314.8784 12.3963 13.4457 PRESSURE: 41887000 114.975 -112.249 -84.1113 -112.249 -78.4961 169.329 -84.1113 169.329 93.6023 GPRESSURE: 41887000 100.803 -79.4494 34.9422 87.411 42.4165 18.4569 -95.866 345.836 99.2904 PRESSAVG: 41887000 -3.86038 -43.3174 -29.4333 -43.3174 7.16282 13.24 -29.4333 13.24 -6.77862 GPRESSAVG: 41887000 -2.30435 -45.4063 -30.7649 -42.9922 5.92489 11.9854 -29.5089 12.3303 -8.75537 TIMING: 41887000 CPU: 30997.4, 0.00970455/step Wall: 30997.4, 0.00970455/step, 21.8703 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41887000 1876.8154 10502.1789 6872.3391 87.5634 -81449.0092 711.4689 0.0000 0.0000 24594.8182 -36803.8254 312.5542 -61398.6436 -36628.1671 311.2479 43.3604 80.8365 351729.2244 -1.1587 -1.7116 LDB: ============= START OF LOAD BALANCING ============== 31002.5 LDB: ============== END OF LOAD BALANCING =============== 31002.5 LDB: =============== DONE WITH MIGRATION ================ 31002.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31002.9 LDB: Largest compute 2465 load 0.044372 is 13.4% of average load 0.330548 LDB: Average compute 0.012419 is 3.8% of average load 0.330548 LDB: TIME 31002.9 LOAD: AVG 0.330548 MAX 0.352375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31002.9 LOAD: AVG 0.330548 MAX 0.352375 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31002.9 LOAD: AVG 0.330548 MAX 0.350216 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31002.9 LDB: =============== DONE WITH MIGRATION ================ 31002.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41887500 241.882 75.367 -288.526 75.367 -12.2227 -276.602 -288.526 -276.602 -335.423 GPRESSURE: 41887500 187.719 163.957 -248.912 -142.83 94.2379 -391.736 -253.034 -113.494 -251.307 PRESSAVG: 41887500 41.2634 4.6705 -1.93197 4.6705 10.5955 48.7417 -1.93197 48.7417 17.6222 GPRESSAVG: 41887500 40.2852 5.37847 -0.536673 3.50133 12.1733 48.7368 -0.178812 48.5524 18.2578 TIMING: 41887500 CPU: 31002.2, 0.00968738/step Wall: 31002.2, 0.00968738/step, 21.8302 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41887500 1917.5774 10553.7265 6867.5330 101.1139 -81640.6401 789.1605 0.0000 0.0000 24631.0713 -36780.4575 313.0149 -61411.5288 -36599.9795 310.7535 -35.2545 10.2165 351298.5825 23.1604 23.5721 PRESSURE: 41888000 17.245 195.521 -477.15 195.521 248.841 -201.726 -477.15 -201.726 -717.826 GPRESSURE: 41888000 60.6758 204.097 -398.919 269.275 339.469 -136.544 -412.257 -253.522 -744.199 PRESSAVG: 41888000 2.9055 74.2266 -8.01165 74.2266 -3.78573 1.26304 -8.01165 1.26304 1.67992 GPRESSAVG: 41888000 1.81766 74.9035 -7.18901 73.4756 -3.33785 2.0587 -6.68249 1.93043 3.0177 TIMING: 41888000 CPU: 31007.1, 0.00968997/step Wall: 31007.1, 0.00968997/step, 21.8347 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41888000 1917.4344 10359.0278 6876.0817 89.2324 -81736.7213 721.6749 0.0000 0.0000 24438.3991 -37334.8711 310.5664 -61773.2701 -37157.3071 309.7847 -150.5797 -114.6850 349413.3774 0.2666 0.4992 PRESSURE: 41888500 -141.967 24.3318 161.194 24.3318 -574.943 181.658 161.194 181.658 -190.036 GPRESSURE: 41888500 -46.5038 67.6745 27.613 -71.7974 -452.72 129.028 47.5164 203.899 -341.495 PRESSAVG: 41888500 19.6027 31.5383 -2.24517 31.5383 -28.2596 -10.1824 -2.24517 -10.1824 3.14798 GPRESSAVG: 41888500 22.5597 32.192 -4.38983 30.5576 -29.045 -9.78455 -4.60057 -12.3817 2.2751 TIMING: 41888500 CPU: 31011.9, 0.00966727/step Wall: 31011.9, 0.00966727/step, 21.7822 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41888500 1891.6682 10402.0784 6870.1279 96.1018 -81394.6273 578.9455 0.0000 0.0000 24590.5754 -36965.1301 312.5002 -61555.7055 -36786.1703 309.4008 -302.3152 -280.2395 351647.4586 -1.8363 -1.4034 LDB: ============= START OF LOAD BALANCING ============== 31017.9 LDB: ============== END OF LOAD BALANCING =============== 31017.9 LDB: =============== DONE WITH MIGRATION ================ 31017.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31018.3 LDB: Largest compute 78 load 0.044202 is 13.4% of average load 0.331034 LDB: Average compute 0.012457 is 3.8% of average load 0.331034 LDB: TIME 31018.3 LOAD: AVG 0.331034 MAX 0.358819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31018.3 LOAD: AVG 0.331034 MAX 0.358819 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31018.3 LOAD: AVG 0.331034 MAX 0.350166 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31018.3 LDB: =============== DONE WITH MIGRATION ================ 31018.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41889000 402.963 181.666 -17.9421 181.666 -49.1292 -370.455 -17.9421 -370.455 143.675 GPRESSURE: 41889000 309.944 77.2558 -117.362 120.585 -83.0623 -271.676 53.9513 -241.547 324.52 PRESSAVG: 41889000 41.4735 87.7432 -13.2011 87.7432 -49.0744 -9.83037 -13.2011 -9.83037 0.128374 GPRESSAVG: 41889000 41.1563 87.4946 -13.5071 89.2455 -48.4448 -9.90201 -9.78278 -10.4479 2.18221 TIMING: 41889000 CPU: 31016.7, 0.00963629/step Wall: 31016.7, 0.00963629/step, 21.7111 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41889000 1916.5244 10420.8446 6911.6364 94.8910 -81292.3831 700.5513 0.0000 0.0000 24279.4449 -36968.4905 308.5463 -61247.9354 -36783.3912 309.5551 165.8364 183.8007 350083.0338 -2.4908 -1.7021 PRESSURE: 41889500 532.351 194.374 290.58 194.374 -64.7699 -399.723 290.58 -399.723 38.2107 GPRESSURE: 41889500 604.087 152.581 87.4803 277.379 -60.3031 -284.23 233.941 -94.0295 63.2239 PRESSAVG: 41889500 30.1539 13.8631 -47.0867 13.8631 3.01819 -38.6678 -47.0867 -38.6678 7.88725 GPRESSAVG: 41889500 30.1498 13.4916 -48.525 16.254 3.63163 -37.1334 -45.8975 -41.9939 8.51899 TIMING: 41889500 CPU: 31021.6, 0.00974189/step Wall: 31021.6, 0.00974189/step, 21.9477 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41889500 1900.0562 10404.0597 6861.0271 94.0951 -81631.1764 794.5445 0.0000 0.0000 24371.3800 -37206.0137 309.7147 -61577.3937 -37024.5599 309.8487 168.5973 202.3360 351026.9313 13.6864 14.1001 PRESSURE: 41890000 -644.891 16.9581 333.196 16.9581 523.413 -122.094 333.196 -122.094 253.85 GPRESSURE: 41890000 -542.248 114.518 330.636 -153.232 542.232 -18.3589 276.761 -195.628 242.095 PRESSAVG: 41890000 -30.3081 35.1322 -54.1301 35.1322 7.39623 -28.5189 -54.1301 -28.5189 37.6718 GPRESSAVG: 41890000 -29.7508 37.3662 -56.0687 35.5033 6.55243 -30.0893 -51.5975 -25.5514 38.214 TIMING: 41890000 CPU: 31026.5, 0.00969879/step Wall: 31026.5, 0.00969879/step, 21.8492 hours remaining, 3932.648438 MB of memory 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 1960.5001 10263.6847 6854.6621 79.6546 -81523.3470 800.0745 0.0000 0.0000 24441.0192 -37123.7519 310.5997 -61564.7711 -36950.8056 309.0879 44.1241 80.6930 350525.8165 4.9200 5.0052 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 -304.396 -126.92 -119.658 -126.92 309.81 -258.66 -119.658 -258.66 -161.508 GPRESSURE: 41890500 -264.399 -137.758 22.6177 -138.909 398.241 -230.953 3.04701 -117.811 -272.725 PRESSAVG: 41890500 -81.1148 42.5247 -16.0894 42.5247 40.5356 -0.776402 -16.0894 -0.776402 4.22946 GPRESSAVG: 41890500 -81.2612 39.0264 -15.3529 42.8949 41.0037 0.770657 -16.4244 -3.0397 3.41782 TIMING: 41890500 CPU: 31031.3, 0.00966067/step Wall: 31031.3, 0.00966067/step, 21.762 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41890500 1901.3622 10285.3514 6916.6460 87.2675 -81207.1413 496.1265 0.0000 0.0000 24474.6923 -37045.6954 311.0276 -61520.3877 -36871.0501 309.7109 -52.0316 -46.2945 349871.4988 -12.1166 -12.2799 LDB: ============= START OF LOAD BALANCING ============== 31033.5 LDB: ============== END OF LOAD BALANCING =============== 31033.5 LDB: =============== DONE WITH MIGRATION ================ 31033.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31033.9 LDB: Largest compute 78 load 0.045033 is 13.6% of average load 0.330050 LDB: Average compute 0.012454 is 3.8% of average load 0.330050 LDB: TIME 31033.9 LOAD: AVG 0.33005 MAX 0.356555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31033.9 LOAD: AVG 0.33005 MAX 0.356555 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31033.9 LOAD: AVG 0.33005 MAX 0.34956 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31033.9 LDB: =============== DONE WITH MIGRATION ================ 31033.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41891000 -235.457 223.113 28.8999 223.113 -403.117 216.5 28.8999 216.5 -473.565 GPRESSURE: 41891000 -215.534 222.416 34.0661 116.179 -327.925 307.661 -84.4335 185.372 -524.273 PRESSAVG: 41891000 32.7025 20.4266 -37.8199 20.4266 -7.93191 41.5008 -37.8199 41.5008 21.3347 GPRESSAVG: 41891000 32.0069 20.7617 -36.7479 20.1321 -6.4902 42.0554 -41.637 41.0876 20.4694 TIMING: 41891000 CPU: 31036.1, 0.00971137/step Wall: 31036.1, 0.00971137/step, 21.8749 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41891000 1929.0020 10424.2045 6957.5220 104.5408 -81279.4395 574.0749 0.0000 0.0000 24166.0361 -37124.0592 307.1051 -61290.0953 -36952.3438 309.7311 -370.7130 -355.9107 351723.9931 15.3684 15.3287 PRESSURE: 41891500 7.21279 185.993 26.7063 185.993 -40.2456 326.396 26.7063 326.396 1.07145 GPRESSURE: 41891500 42.8142 119.799 221.651 25.5692 -22.2666 180.662 -94.9427 168.953 -16.6134 PRESSAVG: 41891500 -32.6492 72.4897 20.3381 72.4897 49.7903 -9.37297 20.3381 -9.37297 2.65626 GPRESSAVG: 41891500 -31.1906 71.7782 21.4615 72.6542 49.6889 -8.75016 20.1419 -10.7536 0.982412 TIMING: 41891500 CPU: 31041, 0.00964348/step Wall: 31041, 0.00964348/step, 21.7206 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41891500 1915.8747 10515.0423 6934.7071 94.6486 -81208.7401 562.1101 0.0000 0.0000 24243.2189 -36943.1383 308.0860 -61186.3572 -36766.9772 309.8446 -10.6538 1.3114 350679.2568 6.5991 6.4936 PRESSURE: 41892000 291.934 -24.4774 -446.654 -24.4774 -138.499 51.3962 -446.654 51.3962 14.7838 GPRESSURE: 41892000 342.082 163.895 -312.871 -30.7039 -86.9135 111.99 -309.487 35.5935 -67.0801 PRESSAVG: 41892000 -2.30553 19.5303 -8.1782 19.5303 54.9797 0.579766 -8.1782 0.579766 11.621 GPRESSAVG: 41892000 -3.55428 20.9979 -8.37618 20.1291 54.6779 2.07158 -7.66721 1.26272 13.6875 TIMING: 41892000 CPU: 31045.8, 0.00963688/step Wall: 31045.8, 0.00963689/step, 21.7044 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41892000 1913.0960 10596.6213 6895.6123 116.7041 -81663.3895 855.4076 0.0000 0.0000 24519.6042 -36766.3439 311.5983 -61285.9481 -36593.6965 310.9837 56.0730 62.6962 350366.4151 21.4317 21.6037 LDB: ============= START OF LOAD BALANCING ============== 31048.9 LDB: ============== END OF LOAD BALANCING =============== 31048.9 LDB: =============== DONE WITH MIGRATION ================ 31048.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31049.3 LDB: Largest compute 276 load 0.045129 is 13.7% of average load 0.329160 LDB: Average compute 0.012437 is 3.8% of average load 0.329160 LDB: TIME 31049.3 LOAD: AVG 0.32916 MAX 0.35009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31049.3 LOAD: AVG 0.32916 MAX 0.35009 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31049.3 LOAD: AVG 0.32916 MAX 0.346683 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31049.3 LDB: =============== DONE WITH MIGRATION ================ 31049.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41892500 298.337 -260.614 92.6013 -260.614 632.242 17.824 92.6013 17.824 220.187 GPRESSURE: 41892500 341.337 -186.966 201.565 -253.797 715.155 53.8398 70.3843 68.2577 168.609 PRESSAVG: 41892500 17.03 -4.9607 27.1627 -4.9607 17.2465 -17.5658 27.1627 -17.5658 -4.29936 GPRESSAVG: 41892500 17.6184 -5.89611 26.2788 -5.46147 17.3882 -17.6471 26.2409 -17.4108 -4.82819 TIMING: 41892500 CPU: 31050.6, 0.00967106/step Wall: 31050.6, 0.00967106/step, 21.78 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41892500 1944.4974 10454.6237 6881.4960 98.7830 -81499.6958 716.5757 0.0000 0.0000 24682.1404 -36721.5797 313.6639 -61403.7201 -36535.0987 311.8530 383.5888 408.3670 349699.6918 9.9924 10.0595 PRESSURE: 41893000 391.02 -63.1281 35.392 -63.1281 -141.996 -45.8262 35.392 -45.8262 -292.812 GPRESSURE: 41893000 327.676 -4.34111 -18.6298 -88.3534 -176.657 -44.8754 -124.414 -26.1752 -122.727 PRESSAVG: 41893000 2.46476 15.3501 8.88306 15.3501 40.9826 -7.35421 8.88306 -7.35421 -2.36077 GPRESSAVG: 41893000 3.19787 16.7592 9.30501 13.1129 41.1286 -8.58598 9.02304 -3.99368 -0.984973 TIMING: 41893000 CPU: 31055.5, 0.00968033/step Wall: 31055.5, 0.00968033/step, 21.7996 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41893000 1901.8297 10491.5806 6955.2588 77.3771 -81112.1455 383.9188 0.0000 0.0000 24562.3537 -36739.8267 312.1416 -61302.1804 -36559.7793 311.6562 -14.5959 9.4307 351104.4659 13.6955 14.4472 PRESSURE: 41893500 -662.184 154.279 56.8818 154.279 -22.4169 -133.923 56.8818 -133.923 -649.61 GPRESSURE: 41893500 -505.083 103.502 122.906 192.002 -126.593 -177.704 192.557 101.49 -644.079 PRESSAVG: 41893500 -15.2068 28.8457 13.6203 28.8457 15.9756 -17.7082 13.6203 -17.7082 10.1216 GPRESSAVG: 41893500 -14.8646 27.7595 13.0571 29.8578 17.4216 -14.9415 16.1371 -17.8345 10.6576 TIMING: 41893500 CPU: 31060.3, 0.00971575/step Wall: 31060.3, 0.00971575/step, 21.878 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41893500 1936.3599 10431.3206 6889.2899 83.8734 -81145.7653 472.8377 0.0000 0.0000 24288.1963 -37043.8875 308.6576 -61332.0837 -36874.6331 310.1740 -444.7369 -425.2518 351650.5472 3.6301 4.4048 LDB: ============= START OF LOAD BALANCING ============== 31064.5 LDB: ============== END OF LOAD BALANCING =============== 31064.5 LDB: =============== DONE WITH MIGRATION ================ 31064.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31064.9 LDB: Largest compute 78 load 0.044820 is 13.6% of average load 0.329375 LDB: Average compute 0.012462 is 3.8% of average load 0.329375 LDB: TIME 31064.9 LOAD: AVG 0.329375 MAX 0.357452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31064.9 LOAD: AVG 0.329375 MAX 0.357452 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31064.9 LOAD: AVG 0.329375 MAX 0.348671 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31064.9 LDB: =============== DONE WITH MIGRATION ================ 31064.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41894000 -622.924 306.324 -297.977 306.324 -637.981 362.325 -297.977 362.325 -835.866 GPRESSURE: 41894000 -687.14 266.56 -405.731 175.446 -455.042 275.187 -104.417 203.475 -872.519 PRESSAVG: 41894000 4.27518 50.7415 -38.8002 50.7415 12.9425 -10.5552 -38.8002 -10.5552 -34.8015 GPRESSAVG: 41894000 2.27795 50.0888 -38.1201 53.1362 12.509 -11.8394 -40.5509 -10.5813 -35.4048 TIMING: 41894000 CPU: 31065.2, 0.00979233/step Wall: 31065.2, 0.00979233/step, 22.0491 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41894000 1917.4111 10391.4553 6907.5051 88.9904 -81158.7156 383.8419 0.0000 0.0000 24365.2963 -37104.2155 309.6374 -61469.5118 -36922.4203 309.1889 -698.9237 -671.5667 351453.3789 -5.8613 -6.8726 PRESSURE: 41894500 36.8275 -286.99 274.386 -286.99 -460.317 259.808 274.386 259.808 -968.47 GPRESSURE: 41894500 13.4176 -340.646 476.999 -106.421 -469.867 190.879 253.698 123.048 -887.948 PRESSAVG: 41894500 -50.9498 -33.1709 26.8255 -33.1709 11.2752 83.3852 26.8255 83.3852 4.07339 GPRESSAVG: 41894500 -50.1813 -34.35 27.0261 -33.0993 9.53532 82.7285 26.558 83.6171 4.99374 TIMING: 41894500 CPU: 31070.1, 0.0097162/step Wall: 31070.1, 0.0097162/step, 21.8763 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41894500 1951.7896 10372.7661 6813.3084 94.9066 -81289.7747 473.3286 0.0000 0.0000 24523.1774 -37060.4980 311.6437 -61583.6754 -36871.9109 308.9865 -463.9863 -448.1326 351355.9466 -11.8671 -11.8841 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 -25.9217 0.326703 -278.262 0.326703 263.544 -310.15 -278.262 -310.15 444.008 GPRESSURE: 41895000 -18.1851 36.5854 -314.024 173.228 337.405 -345.914 -342.755 -448.785 444.311 PRESSAVG: 41895000 -4.43008 -13.4934 -38.2622 -13.4934 22.9186 31.7484 -38.2622 31.7484 -0.3689 GPRESSAVG: 41895000 -3.81561 -12.3929 -36.2551 -13.0384 22.0589 32.7093 -37.3092 30.2924 0.188547 TIMING: 41895000 CPU: 31074.9, 0.00963857/step Wall: 31074.9, 0.00963857/step, 21.7002 hours remaining, 3932.648438 MB of memory 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 1923.3859 10438.7570 6892.6041 100.1437 -81401.9776 627.5760 0.0000 0.0000 24414.6849 -37004.8259 310.2650 -61419.5108 -36813.5884 309.9704 227.2101 254.5102 349670.0349 6.0399 6.1439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41895000 LDB: ============= START OF LOAD BALANCING ============== 31080 LDB: ============== END OF LOAD BALANCING =============== 31080 LDB: =============== DONE WITH MIGRATION ================ 31080 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31080.4 LDB: Largest compute 2465 load 0.043770 is 13.3% of average load 0.329810 LDB: Average compute 0.012479 is 3.8% of average load 0.329810 LDB: TIME 31080.4 LOAD: AVG 0.32981 MAX 0.364461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31080.4 LOAD: AVG 0.32981 MAX 0.364461 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31080.4 LOAD: AVG 0.32981 MAX 0.348045 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31080.4 LDB: =============== DONE WITH MIGRATION ================ 31080.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41895500 165.247 39.1269 13.9544 39.1269 331.512 9.69315 13.9544 9.69315 -793.879 GPRESSURE: 41895500 213.706 128.047 -147.964 47.9272 158.701 -50.5928 -81.2503 -3.90657 -556.553 PRESSAVG: 41895500 -42.1192 -40.9067 -7.58351 -40.9067 63.1592 -27.3912 -7.5835 -27.3912 -37.3216 GPRESSAVG: 41895500 -40.3229 -40.7789 -6.07574 -41.5278 62.0472 -26.6362 -9.73538 -29.7383 -37.0783 TIMING: 41895500 CPU: 31079.7, 0.00972066/step Wall: 31079.7, 0.00972066/step, 21.8836 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41895500 1938.6666 10492.8072 6902.2967 87.3233 -81338.0818 461.4733 0.0000 0.0000 24313.4332 -37142.0816 308.9783 -61455.5148 -36962.7669 310.0752 -99.0397 -61.3817 349178.8264 -5.4272 -5.1180 PRESSURE: 41896000 -431.781 -191.881 354.674 -191.881 -971.162 -389.252 354.674 -389.252 -96.7852 GPRESSURE: 41896000 -409.507 -286.082 210.26 -106.791 -876.791 -210.757 359.951 -172.311 -95.0045 PRESSAVG: 41896000 28.6516 -31.3904 -29.131 -31.3904 -33.6843 -4.23586 -29.131 -4.23586 -7.05488 GPRESSAVG: 41896000 27.9379 -32.1359 -29.1101 -31.2692 -32.931 -3.62077 -27.0976 -1.62083 -8.41573 TIMING: 41896000 CPU: 31084.6, 0.00966176/step Wall: 31084.6, 0.00966176/step, 21.7497 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41896000 1912.7602 10416.7614 6873.4377 92.1275 -81430.8759 427.5050 0.0000 0.0000 24534.6153 -37173.6687 311.7891 -61708.2840 -37004.7756 309.8607 -499.9093 -460.4340 350065.1345 -4.0292 -4.4696 PRESSURE: 41896500 -332.656 -98.0924 -51.8197 -98.0924 -50.5378 -262.916 -51.8197 -262.916 389.182 GPRESSURE: 41896500 -346.558 -254.137 -149.345 -20.3107 33.2803 -344.973 -141.479 -176.872 328.418 PRESSAVG: 41896500 21.5751 24.4923 13.0992 24.4923 -43.0243 -65.8795 13.0992 -65.8795 -18.6167 GPRESSAVG: 41896500 20.5636 24.821 11.0518 24.1184 -43.9694 -65.7749 12.4393 -67.5356 -17.9089 TIMING: 41896500 CPU: 31089.4, 0.00965701/step Wall: 31089.4, 0.00965701/step, 21.7377 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41896500 1940.1565 10496.5986 6864.6198 100.6052 -81343.3117 526.9613 0.0000 0.0000 24474.7457 -36939.6245 311.0283 -61414.3702 -36768.5305 310.9508 1.9961 5.0470 349786.3990 -13.3553 -13.7716 LDB: ============= START OF LOAD BALANCING ============== 31095.5 LDB: ============== END OF LOAD BALANCING =============== 31095.5 LDB: =============== DONE WITH MIGRATION ================ 31095.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31095.9 LDB: Largest compute 78 load 0.048926 is 14.8% of average load 0.331053 LDB: Average compute 0.012482 is 3.8% of average load 0.331053 LDB: TIME 31095.9 LOAD: AVG 0.331053 MAX 0.359746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31095.9 LOAD: AVG 0.331053 MAX 0.359746 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31095.9 LOAD: AVG 0.331053 MAX 0.350626 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31095.9 LDB: =============== DONE WITH MIGRATION ================ 31095.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41897000 4.90333 156.984 290.701 156.984 108.919 -103.035 290.701 -103.035 -256.734 GPRESSURE: 41897000 -63.0194 265.826 326.316 125.525 121.241 -184.966 237.756 -232.073 -182.305 PRESSAVG: 41897000 9.62942 3.348 -10.439 3.348 18.4344 -73.5113 -10.439 -73.5113 1.99771 GPRESSAVG: 41897000 10.0371 3.8296 -10.6153 3.49454 18.4861 -76.4985 -9.44496 -73.1376 1.5035 TIMING: 41897000 CPU: 31094.3, 0.00971486/step Wall: 31094.3, 0.00971486/step, 21.8665 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41897000 1925.1316 10496.0276 6887.6988 90.6385 -80920.7737 445.3510 0.0000 0.0000 24269.5787 -36806.3475 308.4210 -61075.9263 -36640.5633 311.4821 -47.6373 -41.3613 350630.9618 10.0205 10.0089 PRESSURE: 41897500 -269.423 -52.8557 -79.6554 -52.8557 -513.919 -138.635 -79.6554 -138.635 -402.188 GPRESSURE: 41897500 -170.192 -109.765 -20.1003 -109.185 -543.136 -197.739 -35.3625 -269.584 -389.422 PRESSAVG: 41897500 -14.3504 11.8385 -26.8311 11.8385 12.5663 -50.4423 -26.8311 -50.4423 -39.1893 GPRESSAVG: 41897500 -14.2207 11.2673 -24.8561 10.7045 11.9499 -49.8384 -26.061 -51.5908 -37.9274 TIMING: 41897500 CPU: 31099, 0.00957183/step Wall: 31099, 0.00957183/step, 21.5433 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41897500 1881.1892 10490.4343 6922.8897 89.6309 -81282.9066 507.1572 0.0000 0.0000 24518.5541 -36873.0512 311.5850 -61391.6053 -36682.8213 311.4243 -395.1768 -367.5835 350518.6085 -13.6578 -13.3994 PRESSURE: 41898000 -662.245 31.4468 -164.305 31.4468 6.20528 165.92 -164.305 165.92 -254.108 GPRESSURE: 41898000 -512.01 50.3729 31.3882 -0.773155 -102.908 78.8803 -93.3366 214.787 -246.099 PRESSAVG: 41898000 -12.5013 -30.5066 9.67317 -30.5066 44.0662 -11.8086 9.67317 -11.8086 10.5931 GPRESSAVG: 41898000 -12.523 -30.8482 9.96656 -31.2701 44.1329 -13.5278 11.3526 -10.2706 9.69584 TIMING: 41898000 CPU: 31103.9, 0.00966308/step Wall: 31103.9, 0.00966308/step, 21.7473 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41898000 1923.5517 10478.5494 6854.1302 88.7187 -81279.5943 435.8274 0.0000 0.0000 24475.2022 -37023.6146 311.0341 -61498.8168 -36842.5029 310.7493 -303.3825 -287.0058 350298.1913 14.0527 13.7686 PRESSURE: 41898500 -390.729 287.956 -39.6793 287.956 257.957 107.212 -39.6793 107.212 358.772 GPRESSURE: 41898500 -258.761 393.528 -95.7495 217.84 85.3957 -70.4254 -9.56421 134.691 474.11 PRESSAVG: 41898500 -43.9555 13.2709 25.6264 13.2709 37.9734 31.0831 25.6264 31.0831 18.8353 GPRESSAVG: 41898500 -42.6932 12.8002 27.0371 12.6553 37.645 29.4158 27.2879 31.148 17.4885 TIMING: 41898500 CPU: 31108.7, 0.00965981/step Wall: 31108.7, 0.00965981/step, 21.7386 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41898500 1882.7352 10476.1865 6906.0594 107.9809 -80871.7740 274.4831 0.0000 0.0000 24306.8951 -36917.4338 308.8952 -61224.3289 -36743.5332 309.5054 75.3336 100.2482 349781.7690 4.2844 4.1468 LDB: ============= START OF LOAD BALANCING ============== 31110.9 LDB: ============== END OF LOAD BALANCING =============== 31110.9 LDB: =============== DONE WITH MIGRATION ================ 31110.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31111.3 LDB: Largest compute 2694 load 0.043551 is 13.2% of average load 0.329634 LDB: Average compute 0.012494 is 3.8% of average load 0.329634 LDB: TIME 31111.3 LOAD: AVG 0.329634 MAX 0.354261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31111.3 LOAD: AVG 0.329634 MAX 0.354261 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31111.3 LOAD: AVG 0.329634 MAX 0.349102 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31111.3 LDB: =============== DONE WITH MIGRATION ================ 31111.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41899000 112.464 -361.711 256.41 -361.711 192.447 87.8376 256.41 87.8376 -770.244 GPRESSURE: 41899000 73.5945 -307.093 208.63 -297.974 219.064 117.577 278.5 171.843 -729.21 PRESSAVG: 41899000 -49.4779 -49.7837 51.9117 -49.7837 56.0693 -10.279 51.9117 -10.279 13.3826 GPRESSAVG: 41899000 -50.5544 -49.1172 51.7762 -46.2726 57.6533 -11.7141 51.2256 -9.09167 14.5651 TIMING: 41899000 CPU: 31113.5, 0.00965207/step Wall: 31113.5, 0.00965207/step, 21.7198 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41899000 1974.2323 10431.8277 6888.9255 99.8473 -81601.4015 842.6940 0.0000 0.0000 24383.3998 -36980.4749 309.8674 -61363.8747 -36802.6691 310.3937 -155.1109 -145.5171 350617.3919 6.6580 7.2213 PRESSURE: 41899500 -201.824 -261.262 -154.828 -261.262 -371.419 -183.648 -154.828 -183.648 163.158 GPRESSURE: 41899500 -278.171 -250.667 66.0331 -156.784 -249.616 -83.6602 17.2262 -337.299 189.685 PRESSAVG: 41899500 -51.4942 -64.4761 -5.50722 -64.4761 59.0271 52.4869 -5.50722 52.4869 -0.551171 GPRESSAVG: 41899500 -52.0292 -62.6505 -4.65861 -63.888 60.0456 54.0573 -10.2431 52.266 -2.36283 TIMING: 41899500 CPU: 31118.4, 0.00962631/step Wall: 31118.4, 0.00962631/step, 21.6605 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41899500 1876.3969 10503.8895 6967.5460 99.7753 -81557.1275 816.7030 0.0000 0.0000 24400.2689 -36892.5479 310.0818 -61292.8168 -36726.1308 310.7912 -136.6951 -112.7006 351546.0388 2.3272 1.8845 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 104.055 -232.67 -59.4534 -232.67 506.177 115.471 -59.4534 115.471 573.893 GPRESSURE: 41900000 153 -64.6897 -24.0223 -141.963 603.123 211.081 8.96319 -32.2702 507.06 PRESSAVG: 41900000 13.8583 -18.4321 -11.2682 -18.4321 -34.111 30.9107 -11.2682 30.9107 21.9234 GPRESSAVG: 41900000 13.1001 -18.0282 -11.8158 -21.4604 -33.5772 31.9314 -7.7398 32.1158 21.3515 TIMING: 41900000 CPU: 31123.2, 0.00971229/step Wall: 31123.2, 0.00971229/step, 21.8527 hours remaining, 3932.648438 MB of memory 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 1869.5943 10453.0058 6953.9785 93.0288 -81214.2422 505.7571 0.0000 0.0000 24429.1829 -36909.6946 310.4492 -61338.8775 -36727.0219 310.1304 394.7086 421.0609 349967.0650 0.5569 0.2915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41900000 LDB: ============= START OF LOAD BALANCING ============== 31126.4 LDB: ============== END OF LOAD BALANCING =============== 31126.4 LDB: =============== DONE WITH MIGRATION ================ 31126.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31126.7 LDB: Largest compute 78 load 0.044837 is 13.6% of average load 0.328727 LDB: Average compute 0.012447 is 3.8% of average load 0.328727 LDB: TIME 31126.7 LOAD: AVG 0.328727 MAX 0.360574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31126.7 LOAD: AVG 0.328727 MAX 0.360574 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31126.7 LOAD: AVG 0.328727 MAX 0.348008 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31126.8 LDB: =============== DONE WITH MIGRATION ================ 31126.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41900500 200.893 77.9145 13.3935 77.9145 266.796 245.919 13.3935 245.919 564.021 GPRESSURE: 41900500 295.176 292.093 82.0081 119.714 256.574 276.67 51.2226 239.755 581.249 PRESSAVG: 41900500 25.2112 -39.9365 9.3156 -39.9365 -17.4452 43.1295 9.3156 43.1295 -12.046 GPRESSAVG: 41900500 25.3912 -39.9216 7.09127 -39.5718 -18.224 41.684 9.83932 45.4384 -10.6946 TIMING: 41900500 CPU: 31128, 0.00967834/step Wall: 31128, 0.00967834/step, 21.7749 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41900500 1858.7168 10388.2578 6877.9171 89.5638 -81569.0695 858.3439 0.0000 0.0000 24388.6248 -37107.6453 309.9338 -61496.2701 -36936.2643 309.7916 343.9034 377.6661 350738.6044 -1.4267 -1.1758 PRESSURE: 41901000 -464.761 -322.082 -267.654 -322.082 74.2887 -118.445 -267.654 -118.445 -1023.23 GPRESSURE: 41901000 -453.596 -395.262 -128.978 -297.898 108.312 -55.9328 -54.1887 79.7686 -954.1 PRESSAVG: 41901000 31.7646 -41.1392 77.2442 -41.1392 54.1549 8.01245 77.2442 8.01245 -44.5906 GPRESSAVG: 41901000 34.104 -41.3681 76.724 -41.0437 54.5307 6.59562 77.9174 9.45662 -43.4126 TIMING: 41901000 CPU: 31132.9, 0.00971716/step Wall: 31132.9, 0.00971716/step, 21.8609 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41901000 1922.3219 10420.3924 6906.5198 76.4114 -81690.2553 770.4434 0.0000 0.0000 24508.6383 -37085.5282 311.4590 -61594.1664 -36900.1817 309.6865 -471.2332 -433.1280 350859.1355 13.7763 15.0740 PRESSURE: 41901500 145.752 -66.6658 183.142 -66.6658 -95.2147 -228.718 183.142 -228.718 -623.781 GPRESSURE: 41901500 213.105 -166.062 156.536 8.88398 -191.33 -35.5898 122.209 -383.776 -557.458 PRESSAVG: 41901500 48.7007 -19.4648 33.3227 -19.4648 32.7445 21.1624 33.3227 21.1624 -3.57033 GPRESSAVG: 41901500 47.0532 -18.3715 34.3409 -20.3182 33.4984 21.5308 33.1237 20.8517 -5.19982 TIMING: 41901500 CPU: 31137.8, 0.00976123/step Wall: 31137.8, 0.00976123/step, 21.9587 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41901500 1913.3638 10393.4098 6915.3963 84.7847 -81701.8865 714.4368 0.0000 0.0000 24319.9591 -37360.5360 309.0612 -61680.4951 -37177.1784 309.4553 -191.0811 -178.5606 350082.6010 25.9583 25.1172 LDB: ============= START OF LOAD BALANCING ============== 31141.9 LDB: ============== END OF LOAD BALANCING =============== 31141.9 LDB: =============== DONE WITH MIGRATION ================ 31141.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31142.3 LDB: Largest compute 2463 load 0.045003 is 13.7% of average load 0.328597 LDB: Average compute 0.012445 is 3.8% of average load 0.328597 LDB: TIME 31142.3 LOAD: AVG 0.328597 MAX 0.359763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31142.3 LOAD: AVG 0.328597 MAX 0.359763 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31142.3 LOAD: AVG 0.328597 MAX 0.347501 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31142.3 LDB: =============== DONE WITH MIGRATION ================ 31142.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41902000 -261.558 243.42 -259.386 243.42 -256.519 -417.484 -259.386 -417.484 -136.125 GPRESSURE: 41902000 -112.105 26.1471 -79.3774 266.439 -294.909 -514.775 -228.812 -236.712 -137.538 PRESSAVG: 41902000 -14.7492 -48.0483 -0.723356 -48.0483 -9.45805 -0.145237 -0.723356 -0.145237 10.5442 GPRESSAVG: 41902000 -13.2366 -49.8746 -2.39397 -46.7717 -10.3421 -1.06043 0.262766 -0.0178577 10.0281 TIMING: 41902000 CPU: 31142.7, 0.00982731/step Wall: 31142.7, 0.0098273/step, 22.106 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41902000 1916.2897 10471.2844 6896.4747 85.3970 -81785.0916 819.1137 0.0000 0.0000 24186.5736 -37409.9586 307.3661 -61596.5321 -37231.4051 307.8503 -218.0676 -181.5174 349755.5165 -4.5543 -4.5169 PRESSURE: 41902500 74.6996 -283.993 2.90696 -283.993 589.669 -215.972 2.90696 -215.972 -484.524 GPRESSURE: 41902500 154.497 -510.57 62.3825 -42.5414 473.283 -247.222 -26.8398 -442.194 -411.725 PRESSAVG: 41902500 -52.2354 -12.5507 9.6884 -12.5507 41.3767 -32.988 9.6884 -32.988 -3.82915 GPRESSAVG: 41902500 -53.3556 -12.1045 12.5436 -12.7824 39.805 -32.5924 8.43098 -34.5007 -3.98536 TIMING: 41902500 CPU: 31147.5, 0.00967544/step Wall: 31147.5, 0.00967544/step, 21.763 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41902500 1918.8002 10378.9057 6911.1383 83.8462 -81721.7031 764.7873 0.0000 0.0000 24296.5729 -37367.6525 308.7640 -61664.2254 -37192.3115 309.1073 59.9480 72.0182 350172.9730 -4.8959 -5.8453 PRESSURE: 41903000 421.244 324.602 70.8326 324.602 291.607 63.1385 70.8326 63.1385 -574.146 GPRESSURE: 41903000 370.171 401.264 94.6799 281.131 330.935 122.157 -9.21707 30.4691 -535.216 PRESSAVG: 41903000 26.9254 12.6479 6.15383 12.6479 -14.4007 -20.9983 6.15383 -20.9983 -9.65002 GPRESSAVG: 41903000 25.8177 11.7435 5.68183 12.3668 -13.8273 -21.4988 6.11981 -22.0014 -9.11585 TIMING: 41903000 CPU: 31152.4, 0.00969283/step Wall: 31152.4, 0.00969283/step, 21.8008 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41903000 1872.2045 10458.0192 6861.0526 99.1940 -81489.9190 707.3134 0.0000 0.0000 24362.5932 -37129.5422 309.6030 -61492.1353 -36959.7902 309.3109 46.2349 55.2965 351730.0029 0.9582 0.9582 LDB: ============= START OF LOAD BALANCING ============== 31157.5 LDB: ============== END OF LOAD BALANCING =============== 31157.5 LDB: =============== DONE WITH MIGRATION ================ 31157.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31157.9 LDB: Largest compute 2561 load 0.046041 is 14.0% of average load 0.329734 LDB: Average compute 0.012445 is 3.8% of average load 0.329734 LDB: TIME 31157.9 LOAD: AVG 0.329734 MAX 0.351865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31157.9 LOAD: AVG 0.329734 MAX 0.351865 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31157.9 LOAD: AVG 0.329734 MAX 0.348897 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31157.9 LDB: =============== DONE WITH MIGRATION ================ 31157.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41903500 299.426 -457.312 -183.308 -457.312 -214.723 -169.537 -183.308 -169.537 152.857 GPRESSURE: 41903500 262.844 -557.608 -221.102 -454.09 -199.617 -176.401 -77.4873 -186.599 209.339 PRESSAVG: 41903500 89.5328 -17.5327 37.6297 -17.5327 -18.6639 -57.4739 37.6297 -57.4739 -60.9378 GPRESSAVG: 41903500 90.355 -16.1228 35.2153 -15.3966 -17.9178 -57.5868 38.9945 -56.5673 -60.3392 TIMING: 41903500 CPU: 31157.3, 0.00974641/step Wall: 31157.3, 0.00974641/step, 21.9199 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41903500 1930.2935 10413.2237 6896.2818 92.1601 -81656.8691 734.7007 0.0000 0.0000 24232.4120 -37357.7971 307.9486 -61590.2092 -37185.5312 308.9407 79.1865 90.8553 350951.4977 3.3104 4.0327 PRESSURE: 41904000 139.311 -52.6524 -100.364 -52.6524 134.639 358.055 -100.364 358.055 607.384 GPRESSURE: 41904000 117.201 -64.405 -166.642 -211.011 170.791 367.613 -204.563 223.719 692.151 PRESSAVG: 41904000 -3.7395 -39.735 -61.3358 -39.735 14.7589 -2.09315 -61.3358 -2.09315 29.9753 GPRESSAVG: 41904000 -2.81471 -41.9356 -60.5659 -40.4042 15.1643 -2.57028 -61.564 -1.09829 29.9413 TIMING: 41904000 CPU: 31162.1, 0.00968151/step Wall: 31162.1, 0.00968151/step, 21.7726 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41904000 1927.1293 10404.6508 6892.8250 98.7906 -81605.6397 837.5888 0.0000 0.0000 24319.3037 -37125.3515 309.0529 -61444.6552 -36941.5929 308.8874 293.7778 326.7144 350232.6650 13.6649 14.0970 PRESSURE: 41904500 536.672 -284.274 -174.847 -284.274 -823.615 -164.146 -174.847 -164.146 -50.9394 GPRESSURE: 41904500 243.784 -219.533 -166.884 -109.969 -711.536 -164.615 -47.6725 -214.235 196.004 PRESSAVG: 41904500 21.5836 2.77426 19.7574 2.77426 44.1518 33.2839 19.7574 33.2839 -25.4593 GPRESSAVG: 41904500 20.1875 4.0286 19.9862 2.60305 44.3259 34.4321 19.1846 32.2449 -24.2132 TIMING: 41904500 CPU: 31167, 0.00972071/step Wall: 31167, 0.00972071/step, 21.8594 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41904500 1915.3934 10512.1642 6890.1717 90.0582 -81459.9253 599.6565 0.0000 0.0000 24443.4630 -37009.0183 310.6307 -61452.4813 -36832.4647 310.9369 -112.6273 -90.5826 349767.1198 13.4253 13.4334 LDB: ============= START OF LOAD BALANCING ============== 31173 LDB: ============== END OF LOAD BALANCING =============== 31173 LDB: =============== DONE WITH MIGRATION ================ 31173 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31173.4 LDB: Largest compute 78 load 0.041447 is 12.5% of average load 0.331020 LDB: Average compute 0.012439 is 3.8% of average load 0.331020 LDB: TIME 31173.4 LOAD: AVG 0.33102 MAX 0.357979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31173.4 LOAD: AVG 0.33102 MAX 0.357979 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31173.4 LOAD: AVG 0.33102 MAX 0.350481 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31173.4 LDB: =============== DONE WITH MIGRATION ================ 31173.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41905000 WRITING COORDINATES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41905000 153.219 98.6 197.213 98.6 -106.261 328.481 197.213 328.481 -759.116 GPRESSURE: 41905000 72.1628 292.914 237.618 -50.3638 -115.871 362.331 176.869 361.506 -634.325 PRESSAVG: 41905000 -5.39657 -24.2484 53.6192 -24.2484 10.6316 -99.2704 53.6192 -99.2704 10.7243 GPRESSAVG: 41905000 -6.18403 -24.5615 52.7203 -26.6725 10.6757 -99.3114 53.8631 -98.4136 9.74727 TIMING: 41905000 CPU: 31171.9, 0.00979953/step Wall: 31171.9, 0.00979953/step, 22.0353 hours remaining, 3932.648438 MB of memory 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 1912.4606 10450.0127 6891.4309 78.9847 -81543.9894 655.1086 0.0000 0.0000 24367.7406 -37188.2513 309.6684 -61555.9919 -37010.5735 310.7507 -237.3863 -226.0111 350826.7040 5.3198 4.7463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41905000 PRESSURE: 41905500 -232.042 95.4744 -209.314 95.4744 -45.814 -209.931 -209.314 -209.931 -642.584 GPRESSURE: 41905500 -188.734 125.488 -145.474 -52.1736 -30.2595 -99.1804 -303.146 -232.566 -638.658 PRESSAVG: 41905500 -5.88225 16.1937 24.7363 16.1937 23.5336 -45.6054 24.7363 -45.6054 12.9783 GPRESSAVG: 41905500 -5.41997 16.3475 27.1452 17.1315 23.6946 -46.873 25.1055 -46.7563 12.7315 TIMING: 41905500 CPU: 31176.7, 0.00961388/step Wall: 31176.7, 0.00961388/step, 21.6165 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41905500 1935.9695 10401.4053 6891.5975 94.1933 -81499.6508 608.9148 0.0000 0.0000 24317.9216 -37249.6487 309.0353 -61567.5704 -37076.1745 309.6029 -306.8134 -285.8841 350224.3726 10.2099 10.3354 PRESSURE: 41906000 121.52 291.618 216.647 291.618 47.998 86.4505 216.647 86.4505 301.166 GPRESSURE: 41906000 73.4867 152.372 146.379 225.312 90.796 -24.7411 404.449 -10.3851 403.991 PRESSAVG: 41906000 -28.846 -18.2534 26.5049 -18.2534 43.0219 -5.76754 26.5049 -5.76754 -25.642 GPRESSAVG: 41906000 -28.5096 -18.4004 24.9464 -18.5125 42.5765 -6.32508 26.9731 -5.99382 -26.4678 TIMING: 41906000 CPU: 31181.5, 0.00974322/step Wall: 31181.5, 0.00974322/step, 21.906 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41906000 1920.0114 10484.0608 6916.9390 89.7872 -81594.6370 783.3130 0.0000 0.0000 24408.5677 -36991.9579 310.1873 -61400.5256 -36814.8831 310.2732 156.8944 189.4246 351041.7421 -3.8220 -4.1336 PRESSURE: 41906500 43.1175 -229.226 -113.188 -229.226 -556.441 -180.645 -113.188 -180.645 -346.582 GPRESSURE: 41906500 -39.2783 -270.41 -16.3105 -163.535 -393.764 -241.46 -121.327 -168.046 -337.399 PRESSAVG: 41906500 7.30451 -10.0768 34.2652 -10.0768 -55.7715 -6.78162 34.2652 -6.78162 16.9193 GPRESSAVG: 41906500 7.94694 -9.88641 34.3161 -9.60989 -56.3494 -8.4379 33.0907 -5.51722 15.6804 TIMING: 41906500 CPU: 31186.4, 0.00964831/step Wall: 31186.4, 0.0096483/step, 21.6913 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41906500 1910.0331 10456.7289 6911.0226 83.1918 -81603.6081 698.0413 0.0000 0.0000 24464.7412 -37079.8493 310.9011 -61544.5904 -36899.3749 310.5853 -286.6352 -256.8139 351825.0638 -10.5159 -10.9073 LDB: ============= START OF LOAD BALANCING ============== 31188.5 LDB: ============== END OF LOAD BALANCING =============== 31188.5 LDB: =============== DONE WITH MIGRATION ================ 31188.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31188.9 LDB: Largest compute 78 load 0.043052 is 13.1% of average load 0.329332 LDB: Average compute 0.012401 is 3.8% of average load 0.329332 LDB: TIME 31188.9 LOAD: AVG 0.329332 MAX 0.357942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31188.9 LOAD: AVG 0.329332 MAX 0.357942 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31188.9 LOAD: AVG 0.329332 MAX 0.348445 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31188.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31188.9 PRESSURE: 41907000 -308.702 110.017 129.933 110.017 297.527 -311.178 129.933 -311.178 -581.381 GPRESSURE: 41907000 -311.576 141.869 78.3727 211.097 310.442 -273.083 137.913 -320.075 -444.735 PRESSAVG: 41907000 19.9547 3.33576 -51.9121 3.33576 -47.1461 52.7297 -51.9121 52.7297 15.5158 GPRESSAVG: 41907000 18.9807 5.07768 -50.1976 3.01856 -48.1609 53.6695 -52.8753 53.9116 17.3339 TIMING: 41907000 CPU: 31191.2, 0.00970654/step Wall: 31191.2, 0.00970654/step, 21.8208 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41907000 1928.8487 10419.4134 6902.9158 105.1414 -81236.8552 595.6160 0.0000 0.0000 24286.3888 -36998.5313 308.6346 -61284.9201 -36821.8851 309.9209 -197.5185 -148.6230 351550.2870 -3.8919 -3.9488 PRESSURE: 41907500 -81.4377 445.508 311.435 445.508 177.417 -86.4206 311.435 -86.4206 -320.525 GPRESSURE: 41907500 -131.202 475.435 327.624 297.962 241.074 26.0929 408.609 -157.023 -320.791 PRESSAVG: 41907500 28.9695 65.2896 26.6427 65.2896 -11.8215 41.0927 26.6427 41.0927 6.51388 GPRESSAVG: 41907500 30.7043 64.4165 25.792 63.838 -12.1524 39.9925 27.4364 39.5101 5.60169 TIMING: 41907500 CPU: 31196, 0.00960144/step Wall: 31196, 0.00960144/step, 21.5832 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41907500 1915.7268 10441.4116 6905.0582 95.0691 -81135.5524 594.1187 0.0000 0.0000 24553.4374 -36630.7306 312.0283 -61184.1680 -36455.7524 310.9486 -74.8485 -70.3065 350977.0794 7.8873 8.0512 PRESSURE: 41908000 -190.97 100.253 56.7547 100.253 -210.358 300.294 56.7547 300.294 -9.22936 GPRESSURE: 41908000 -119.255 128.11 -3.66814 255.81 -184.48 329.075 161.905 174.529 -60.0813 PRESSAVG: 41908000 -18.084 37.4825 40.7769 37.4825 -10.8505 -7.23113 40.7769 -7.23113 9.78852 GPRESSAVG: 41908000 -17.8222 38.5456 42.3093 36.9678 -12.0271 -7.24753 38.968 -7.54225 10.0055 TIMING: 41908000 CPU: 31200.8, 0.00965939/step Wall: 31200.8, 0.0096594/step, 21.7122 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41908000 2003.6121 10322.6020 6881.5011 84.6396 -81189.1283 534.1137 0.0000 0.0000 24591.1580 -36771.5018 312.5076 -61362.6598 -36586.5957 311.9378 -136.8523 -121.2719 349367.9226 -6.3820 -6.6146 LDB: ============= START OF LOAD BALANCING ============== 31204 LDB: ============== END OF LOAD BALANCING =============== 31204 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31204 LDB: ============= START OF LOAD BALANCING ============== 31204.4 LDB: Largest compute 78 load 0.044251 is 13.3% of average load 0.331716 LDB: Average compute 0.012429 is 3.7% of average load 0.331716 LDB: TIME 31204.4 LOAD: AVG 0.331716 MAX 0.366612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31204.4 LOAD: AVG 0.331716 MAX 0.366612 PROXIES: TOTAL 1088 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31204.4 LOAD: AVG 0.331716 MAX 0.350929 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31204.4 LDB: =============== DONE WITH MIGRATION ================ 31204.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41908500 461.414 -237.491 -87.6907 -237.491 440.192 -137.411 -87.6907 -137.411 -697.409 GPRESSURE: 41908500 502.635 18.3864 -173.595 -376.438 539.259 -279.302 -182.152 105.504 -721.963 PRESSAVG: 41908500 33.4096 -48.9319 -9.15994 -48.9319 -73.0101 -5.01549 -9.15994 -5.01549 -19.1303 GPRESSAVG: 41908500 37.6764 -49.2106 -10.3059 -47.8752 -74.0438 -4.73467 -10.3438 -4.62365 -19.2097 TIMING: 41908500 CPU: 31205.7, 0.00968185/step Wall: 31205.7, 0.00968185/step, 21.7613 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41908500 1900.5792 10556.3505 6920.3222 94.0340 -81579.2370 916.9714 0.0000 0.0000 24134.9053 -37056.0744 306.7095 -61190.9797 -36872.8665 310.5035 68.0659 106.6435 351449.4051 -19.5769 -18.5257 PRESSURE: 41909000 -482.52 -250.675 -247.106 -250.675 246.825 265.624 -247.106 265.624 -95.649 GPRESSURE: 41909000 -318.81 -207.476 -139.816 -458.42 56.9005 199.084 -153.93 151.152 -47.7758 PRESSAVG: 41909000 1.71938 -15.6942 -14.1325 -15.6942 1.49564 -29.9055 -14.1325 -29.9055 -1.76002 GPRESSAVG: 41909000 1.83204 -15.7426 -14.6328 -15.0369 2.17556 -27.4341 -14.0545 -32.5648 -0.748495 TIMING: 41909000 CPU: 31210.5, 0.00963618/step Wall: 31210.5, 0.00963618/step, 21.6573 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41909000 1875.5971 10413.8963 6913.1629 99.9364 -81236.0031 484.1488 0.0000 0.0000 24385.9418 -37063.3198 309.8997 -61449.2616 -36885.9953 309.9487 -110.4478 -103.2284 351947.2814 0.4850 1.0864 PRESSURE: 41909500 575.772 -105.603 49.2428 -105.603 316.116 -403.718 49.2428 -403.718 474.129 GPRESSURE: 41909500 770.275 -115.765 271.496 -13.2467 220.878 -416.862 -67.3578 -302.638 449.599 PRESSAVG: 41909500 13.4649 -26.6705 -34.2976 -26.6705 40.4967 22.1131 -34.2976 22.1131 9.13113 GPRESSAVG: 41909500 12.5484 -24.6585 -33.9285 -26.1064 40.4324 21.1964 -35.0058 25.2409 10.3045 TIMING: 41909500 CPU: 31215.3, 0.00960379/step Wall: 31215.3, 0.00960379/step, 21.5832 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41909500 1913.9241 10370.4197 6972.7186 85.9045 -81742.0582 848.3822 0.0000 0.0000 24434.1740 -37116.5350 310.5127 -61550.7090 -36937.8613 310.1014 455.3389 480.2505 350747.8106 21.0309 21.0951 LDB: ============= START OF LOAD BALANCING ============== 31219.4 LDB: ============== END OF LOAD BALANCING =============== 31219.4 LDB: =============== DONE WITH MIGRATION ================ 31219.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31219.8 LDB: Largest compute 2466 load 0.045663 is 13.8% of average load 0.331554 LDB: Average compute 0.012475 is 3.8% of average load 0.331554 LDB: TIME 31219.8 LOAD: AVG 0.331554 MAX 0.365528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31219.8 LOAD: AVG 0.331554 MAX 0.365528 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31219.8 LOAD: AVG 0.331554 MAX 0.351117 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31219.9 LDB: =============== DONE WITH MIGRATION ================ 31219.9 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 451.536 -380.652 104.784 -380.652 -217.644 -212.795 104.784 -212.795 284.803 GPRESSURE: 41910000 337.726 -369.622 228.408 -150.538 -89.1299 -139.16 79.6952 -308.3 290.933 PRESSAVG: 41910000 -19.7583 -9.66682 26.8653 -9.66682 -23.2263 -6.64659 26.8653 -6.64659 30.8574 GPRESSAVG: 41910000 -18.5819 -9.68909 24.6095 -10.6168 -23.9966 -7.11538 26.7902 -9.82548 31.0004 TIMING: 41910000 CPU: 31220.2, 0.00973256/step Wall: 31220.2, 0.00973256/step, 21.8712 hours remaining, 3932.648438 MB of memory 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 1957.2269 10418.2779 6912.9602 96.9113 -81837.3458 847.8446 0.0000 0.0000 24366.2300 -37237.8948 309.6492 -61604.1248 -37061.8564 309.1012 172.8986 179.8433 350568.6227 -4.0424 -3.8593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41910000 PRESSURE: 41910500 -4.05543 -190.089 -407.563 -190.089 377.159 250.226 -407.563 250.226 25.811 GPRESSURE: 41910500 8.49831 29.3829 -411.084 -3.79425 304.448 86.5009 -289.751 103.451 186.632 PRESSAVG: 41910500 9.7483 1.28251 26.4689 1.28251 -36.3899 -60.8537 26.4689 -60.8537 12.3849 GPRESSAVG: 41910500 9.29493 4.72111 26.0656 2.78753 -35.0615 -63.2686 26.3452 -57.946 12.4577 TIMING: 41910500 CPU: 31225, 0.00968203/step Wall: 31225, 0.00968203/step, 21.7563 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41910500 1890.2659 10354.2074 6920.7744 86.0940 -81648.0496 705.4807 0.0000 0.0000 24232.9145 -37458.3127 307.9550 -61691.2272 -37280.9873 309.0227 132.9715 166.5262 351315.1503 -4.7522 -4.4363 PRESSURE: 41911000 -38.1844 -35.2968 -32.7542 -35.2968 -303.767 -474.424 -32.7542 -474.424 -259.872 GPRESSURE: 41911000 -46.955 159.993 114.79 56.7606 -253.981 -610.534 225.623 -370.788 -244.502 PRESSAVG: 41911000 -4.47613 -2.97524 13.1544 -2.97524 -39.7946 -51.4822 13.1544 -51.4822 13.905 GPRESSAVG: 41911000 -2.40337 -3.79428 13.5303 -3.73994 -39.7202 -52.5392 12.5863 -50.3471 13.4983 TIMING: 41911000 CPU: 31229.9, 0.00975671/step Wall: 31229.9, 0.00975671/step, 21.9228 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41911000 1967.3987 10375.3689 6913.4271 98.4359 -81450.9265 731.4303 0.0000 0.0000 24225.8933 -37138.9722 307.8658 -61364.8655 -36963.2065 308.9313 -200.6078 -181.8125 349677.9856 -10.1219 -9.5418 LDB: ============= START OF LOAD BALANCING ============== 31235 LDB: ============== END OF LOAD BALANCING =============== 31235 LDB: =============== DONE WITH MIGRATION ================ 31235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31235.4 LDB: Largest compute 2561 load 0.044114 is 13.4% of average load 0.329241 LDB: Average compute 0.012448 is 3.8% of average load 0.329241 LDB: TIME 31235.4 LOAD: AVG 0.329241 MAX 0.35061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31235.4 LOAD: AVG 0.329241 MAX 0.35061 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31235.4 LOAD: AVG 0.329241 MAX 0.348119 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31235.4 LDB: =============== DONE WITH MIGRATION ================ 31235.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41911500 227.004 103.106 -131.648 103.106 406.37 -9.22808 -131.648 -9.22808 928.164 GPRESSURE: 41911500 229.654 81.6413 -214.934 75.0988 581.351 89.7172 156.684 -35.0497 861.449 PRESSAVG: 41911500 -32.4153 -3.68072 -12.4974 -3.68072 58.5323 -31.4648 -12.4974 -31.4648 -6.74063 GPRESSAVG: 41911500 -32.7051 -3.5074 -12.5918 -3.12844 59.0861 -30.7735 -12.6789 -30.5895 -5.31194 TIMING: 41911500 CPU: 31234.7, 0.00970672/step Wall: 31234.7, 0.00970672/step, 21.8091 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41911500 1918.8284 10385.9941 6871.0743 86.1354 -81541.2832 844.4899 0.0000 0.0000 24372.0055 -37062.7557 309.7226 -61434.7612 -36888.2122 309.9272 520.5128 557.4847 349295.3151 6.4588 7.0230 PRESSURE: 41912000 510.206 -42.91 -588.996 -42.91 285.248 227.057 -588.996 227.057 -98.9652 GPRESSURE: 41912000 532.25 -104.938 -623.251 49.3794 324.646 82.0572 -486.431 301.295 -82.2418 PRESSAVG: 41912000 37.7271 56.9769 -55.3196 56.9769 -28.437 3.06015 -55.3196 3.06015 -2.98674 GPRESSAVG: 41912000 37.5883 58.6351 -56.9303 56.8563 -29.4295 4.50162 -58.3918 4.22267 -2.14626 TIMING: 41912000 CPU: 31239.5, 0.00961078/step Wall: 31239.5, 0.00961078/step, 21.5922 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41912000 1837.7887 10508.7999 6933.5446 97.8495 -81732.8038 763.0867 0.0000 0.0000 24260.4969 -37331.2375 308.3056 -61591.7344 -37148.1752 309.4801 232.1630 258.2180 350819.5572 2.1011 2.0042 PRESSURE: 41912500 -583.419 134.72 -180.901 134.72 -230.547 -88.0894 -180.901 -88.0894 -357.798 GPRESSURE: 41912500 -559.837 83.0769 -321.662 219.241 -204.538 -6.72455 -56.4563 -99.6867 -362.445 PRESSAVG: 41912500 -33.1228 8.62432 -11.5444 8.62432 -30.0857 8.37023 -11.5444 8.37023 0.0839826 GPRESSAVG: 41912500 -32.5275 8.7093 -10.8637 9.78268 -29.0921 8.78377 -10.7808 9.13373 -0.287789 TIMING: 41912500 CPU: 31244.4, 0.00970233/step Wall: 31244.4, 0.00970233/step, 21.7966 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41912500 1935.8126 10423.6611 6930.0145 80.3744 -81178.6520 464.6713 0.0000 0.0000 24186.8981 -37157.2201 307.3702 -61344.1182 -36981.1745 308.7305 -390.5880 -375.6069 351066.3881 -21.0415 -20.6358 LDB: ============= START OF LOAD BALANCING ============== 31250.5 LDB: ============== END OF LOAD BALANCING =============== 31250.5 LDB: =============== DONE WITH MIGRATION ================ 31250.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31250.9 LDB: Largest compute 78 load 0.044945 is 13.6% of average load 0.329847 LDB: Average compute 0.012480 is 3.8% of average load 0.329847 LDB: TIME 31250.9 LOAD: AVG 0.329847 MAX 0.354592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31250.9 LOAD: AVG 0.329847 MAX 0.354592 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31250.9 LOAD: AVG 0.329847 MAX 0.349059 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31250.9 LDB: =============== DONE WITH MIGRATION ================ 31250.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41913000 375.716 129.883 -291.265 129.883 902.672 -11.9514 -291.265 -11.9514 260.171 GPRESSURE: 41913000 423.099 347.497 -444.894 96.552 946.888 -23.9218 -122.881 12.6334 297.672 PRESSAVG: 41913000 -2.80505 38.1252 -16.7654 38.1252 48.7504 30.0926 -16.7654 30.0926 -18.4404 GPRESSAVG: 41913000 -1.68893 38.8693 -17.5728 38.9514 47.4182 31.0482 -16.8574 29.788 -19.6741 TIMING: 41913000 CPU: 31249.3, 0.00972537/step Wall: 31249.3, 0.00972537/step, 21.847 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41913000 1857.1023 10451.6075 6894.4444 96.3867 -81527.7982 727.2671 0.0000 0.0000 24512.1218 -36988.8683 311.5032 -61500.9901 -36808.0802 310.2060 512.8528 555.8864 350286.9762 9.1683 8.6851 PRESSURE: 41913500 316.077 246.607 -139.147 246.607 690.614 87.1952 -139.147 87.1952 -212.398 GPRESSURE: 41913500 249.836 115.682 -64.2095 160.881 626.731 219.617 -77.9631 181.335 -86.0714 PRESSAVG: 41913500 14.9812 8.8903 -51.7007 8.8903 -5.42088 -27.0887 -51.7007 -27.0887 -32.4007 GPRESSAVG: 41913500 15.8251 9.18577 -49.9535 7.71632 -6.10686 -25.6003 -52.5293 -27.8176 -32.1812 TIMING: 41913500 CPU: 31254.1, 0.00974643/step Wall: 31254.1, 0.00974642/step, 21.8929 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41913500 1840.7213 10392.4133 6937.0377 84.2825 -81477.9242 641.3238 0.0000 0.0000 24400.4089 -37181.7367 310.0836 -61582.1456 -37007.6009 309.8780 264.7645 263.4984 348838.6394 -7.6135 -7.4877 PRESSURE: 41914000 -326.169 -103.032 97.826 -103.032 -224.63 -401.486 97.826 -401.486 73.4534 GPRESSURE: 41914000 -266.292 -91.0148 56.0247 -199.686 -244.559 -434.457 114.669 -181.239 167.617 PRESSAVG: 41914000 -12.7292 -39.0585 -12.4262 -39.0585 -15.0254 0.964162 -12.4262 0.964162 -14.6223 GPRESSAVG: 41914000 -13.2165 -41.6732 -13.0283 -39.1279 -14.1246 -2.0844 -13.9431 1.80893 -13.8121 TIMING: 41914000 CPU: 31259, 0.00970507/step Wall: 31259, 0.00970507/step, 21.7987 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41914000 1908.8987 10475.4180 6925.7781 100.0829 -81513.6340 520.8578 0.0000 0.0000 24565.2517 -37017.3467 312.1784 -61582.5985 -36842.6438 310.8526 -159.1153 -114.4112 350356.0839 -14.1256 -13.7178 PRESSURE: 41914500 664.197 -21.4961 211.345 -21.4961 -248.412 -137.063 211.345 -137.063 37.002 GPRESSURE: 41914500 635.083 -136.988 213.609 -126.184 -258.139 -7.35098 364.436 -81.7743 101.189 PRESSAVG: 41914500 9.25061 -17.4623 1.88609 -17.4623 33.3827 -2.85258 1.88609 -2.85258 34.9582 GPRESSAVG: 41914500 10.4287 -15.7638 -0.185527 -16.2909 33.6599 -0.853888 2.2121 -3.9164 33.8781 TIMING: 41914500 CPU: 31263.8, 0.00969007/step Wall: 31263.8, 0.00969007/step, 21.7636 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41914500 1848.1680 10547.1393 6867.0552 84.7585 -81686.7806 748.8038 0.0000 0.0000 24243.8234 -37347.0325 308.0937 -61590.8558 -37172.9192 310.3257 150.9290 159.3777 349755.7534 25.8638 25.9889 LDB: ============= START OF LOAD BALANCING ============== 31266 LDB: ============== END OF LOAD BALANCING =============== 31266 LDB: =============== DONE WITH MIGRATION ================ 31266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31266.4 LDB: Largest compute 2578 load 0.044792 is 13.5% of average load 0.330674 LDB: Average compute 0.012470 is 3.8% of average load 0.330674 LDB: TIME 31266.4 LOAD: AVG 0.330674 MAX 0.354537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31266.4 LOAD: AVG 0.330674 MAX 0.354537 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31266.4 LOAD: AVG 0.330674 MAX 0.349031 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31266.4 LDB: =============== DONE WITH MIGRATION ================ 31266.4 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 -368.222 104.154 -58.0532 104.154 -653.141 -76.8423 -58.0532 -76.8423 -91.4395 GPRESSURE: 41915000 -353.235 77.2714 8.81452 201.694 -529.574 60.7354 -103.55 -102.261 -120.553 PRESSAVG: 41915000 9.82448 -10.0923 -22.4671 -10.0923 -12.175 50.275 -22.4671 50.275 9.74723 GPRESSAVG: 41915000 9.12007 -9.89996 -22.402 -10.1642 -11.9415 49.4667 -23.4253 50.358 11.0732 TIMING: 41915000 CPU: 31268.8, 0.00998943/step Wall: 31268.8, 0.00998943/step, 22.4346 hours remaining, 3932.648438 MB of memory 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 1972.7123 10338.7420 6930.5019 87.9051 -81525.0432 566.5025 0.0000 0.0000 24276.5689 -37352.1104 308.5098 -61628.6793 -37183.4110 308.6897 -370.9342 -334.4541 351228.2824 2.4656 2.7506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41915000 PRESSURE: 41915500 -243.657 138.606 77.2581 138.606 -335.711 -240.062 77.2581 -240.062 -83.605 GPRESSURE: 41915500 -159.969 53.1194 151.728 129.65 -266.712 -349.626 128.801 26.6035 -202.522 PRESSAVG: 41915500 24.5183 13.7057 16.1584 13.7057 44.4468 19.9426 16.1584 19.9426 6.35967 GPRESSAVG: 41915500 24.3037 13.1817 15.6404 14.0229 45.384 19.6878 17.0564 20.2588 7.08075 TIMING: 41915500 CPU: 31273.7, 0.00964687/step Wall: 31273.7, 0.00964687/step, 21.6639 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41915500 1927.5217 10529.9638 6930.5407 83.5829 -81482.6398 640.9039 0.0000 0.0000 24384.2209 -36985.9059 309.8779 -61370.1268 -36806.4156 311.0084 -220.9911 -209.7343 350355.1986 25.1082 25.5895 PRESSURE: 41916000 209.304 -110.895 -132.745 -110.895 -147.788 46.2853 -132.745 46.2853 20.1709 GPRESSURE: 41916000 161.743 -109.226 -9.05034 -215.897 -18.0263 -13.4274 -135.558 -47.5582 33.6868 PRESSAVG: 41916000 30.3354 -4.27176 -21.1983 -4.27176 -21.5048 40.0698 -21.1983 40.0698 -26.7781 GPRESSAVG: 41916000 32.9823 -4.81221 -21.4667 -4.38624 -23.217 39.9307 -20.0033 40.7022 -27.7555 TIMING: 41916000 CPU: 31278.5, 0.00969008/step Wall: 31278.5, 0.00969008/step, 21.7596 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41916000 1959.4715 10358.0192 6933.2907 96.3091 -81800.7229 790.1227 0.0000 0.0000 24616.0950 -37047.4146 312.8245 -61663.5097 -36858.8650 310.4782 27.2290 59.1346 348971.8890 -5.9825 -5.9967 LDB: ============= START OF LOAD BALANCING ============== 31281.7 LDB: ============== END OF LOAD BALANCING =============== 31281.7 LDB: =============== DONE WITH MIGRATION ================ 31281.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31282.1 LDB: Largest compute 2561 load 0.043031 is 13.0% of average load 0.330381 LDB: Average compute 0.012469 is 3.8% of average load 0.330381 LDB: TIME 31282.1 LOAD: AVG 0.330381 MAX 0.359041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31282.1 LOAD: AVG 0.330381 MAX 0.359041 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31282.1 LOAD: AVG 0.330381 MAX 0.349255 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31282.1 LDB: =============== DONE WITH MIGRATION ================ 31282.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41916500 110.418 35.4344 -74.3401 35.4344 -145.84 27.867 -74.3401 27.867 -463.657 GPRESSURE: 41916500 121.338 -162.24 -132.089 89.1979 -177.078 27.388 81.687 197.433 -441.399 PRESSAVG: 41916500 -39.1066 42.8692 0.148219 42.8692 60.2742 -17.495 0.148219 -17.495 -31.0517 GPRESSAVG: 41916500 -39.5169 43.4604 3.2837 44.5629 59.4465 -18.7977 0.204054 -18.9174 -30.7004 TIMING: 41916500 CPU: 31283.3, 0.00969508/step Wall: 31283.3, 0.00969508/step, 21.7695 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41916500 1955.3686 10512.0096 6955.4678 83.8427 -81504.1548 686.3721 0.0000 0.0000 24382.6425 -36928.4514 309.8578 -61311.0939 -36760.0406 311.7239 -166.3598 -165.7129 350410.6434 -3.2947 -3.5903 PRESSURE: 41917000 107.957 76.6925 104.647 76.6925 -374.844 -378.528 104.647 -378.528 -245.334 GPRESSURE: 41917000 220.517 136.316 181.099 -89.6412 -472.717 -309.845 102.905 -316.8 -225.11 PRESSAVG: 41917000 9.45775 -28.9542 10.8105 -28.9542 -21.7638 15.9136 10.8105 15.9136 10.2361 GPRESSAVG: 41917000 10.4643 -29.4252 8.92577 -30.3397 -22.0513 17.1275 12.146 14.8682 9.72982 TIMING: 41917000 CPU: 31288.2, 0.00971905/step Wall: 31288.2, 0.00971905/step, 21.822 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41917000 1940.1104 10492.4389 6949.9904 90.2835 -81603.0240 689.1336 0.0000 0.0000 24392.4433 -37048.6238 309.9823 -61441.0671 -36871.0489 311.3879 -170.7403 -159.1030 350423.5767 -0.6900 -0.6190 PRESSURE: 41917500 -81.032 -166.76 -46.2595 -166.76 -89.5322 104.561 -46.2595 104.561 -262.679 GPRESSURE: 41917500 25.5863 -179.003 27.0001 -48.3418 -161.174 60.6675 -201.454 187.152 -222.468 PRESSAVG: 41917500 54.4523 -21.1305 20.9905 -21.1305 -74.0833 -74.4614 20.9905 -74.4614 8.92867 GPRESSAVG: 41917500 53.7631 -22.0509 20.8276 -22.0938 -73.8661 -75.9692 21.22 -72.8123 8.0326 TIMING: 41917500 CPU: 31293, 0.00962182/step Wall: 31293, 0.00962182/step, 21.6023 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41917500 1939.9361 10476.1404 6926.8944 86.8758 -81648.8280 694.1346 0.0000 0.0000 24361.8307 -37163.0159 309.5933 -61524.8467 -36990.5207 310.2897 -144.4145 -119.3520 351369.2042 -3.5674 -4.0235 LDB: ============= START OF LOAD BALANCING ============== 31297.1 LDB: ============== END OF LOAD BALANCING =============== 31297.1 LDB: =============== DONE WITH MIGRATION ================ 31297.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31297.5 LDB: Largest compute 2561 load 0.041480 is 12.6% of average load 0.330401 LDB: Average compute 0.012468 is 3.8% of average load 0.330401 LDB: TIME 31297.5 LOAD: AVG 0.330401 MAX 0.356616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31297.5 LOAD: AVG 0.330401 MAX 0.356616 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31297.5 LOAD: AVG 0.330401 MAX 0.349799 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31297.5 LDB: =============== DONE WITH MIGRATION ================ 31297.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41918000 156.68 -327.931 371.552 -327.931 228.331 -260.666 371.552 -260.666 165.133 GPRESSURE: 41918000 41.188 -309.546 150.88 -137.865 322.212 -338.832 334.938 -125.25 213.654 PRESSAVG: 41918000 32.1284 -1.51007 -18.1865 -1.51007 25.0588 79.287 -18.1865 79.287 -0.583543 GPRESSAVG: 41918000 32.2813 -2.08866 -18.6568 -1.00335 23.9591 80.1445 -19.6682 79.2613 0.555459 TIMING: 41918000 CPU: 31297.9, 0.00968445/step Wall: 31297.9, 0.00968445/step, 21.7416 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41918000 1940.7960 10413.5692 6972.6388 95.9916 -81695.3842 659.1122 0.0000 0.0000 24520.7491 -37092.5272 311.6129 -61613.2763 -36919.5723 310.2564 183.3814 192.3511 348454.2793 18.8679 18.9319 PRESSURE: 41918500 -2.30989 99.9654 -124.568 99.9654 -371.477 105.871 -124.568 105.871 -124.073 GPRESSURE: 41918500 43.9286 277.049 143.275 -37.6451 -310.55 99.8311 -130.05 -19.7125 -177.746 PRESSAVG: 41918500 52.5358 -27.5524 10.0296 -27.5524 -26.7577 -21.2847 10.0296 -21.2847 5.03537 GPRESSAVG: 41918500 54.3479 -28.7156 11.6733 -27.4401 -28.0512 -22.8916 9.59971 -22.2826 4.91826 TIMING: 41918500 CPU: 31302.7, 0.0096709/step Wall: 31302.7, 0.0096709/step, 21.7098 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41918500 1927.3990 10548.1420 6959.4497 88.1679 -81343.6599 538.5745 0.0000 0.0000 24377.1800 -36904.7467 309.7884 -61281.9268 -36726.1799 310.4853 -165.9531 -148.1223 350320.6729 10.2711 10.4050 PRESSURE: 41919000 -186.06 303.805 154.704 303.805 -356.824 -335.558 154.704 -335.558 238.771 GPRESSURE: 41919000 -304.131 337.548 127.603 252.839 -262.284 -528.346 48.3426 -151.817 304.33 PRESSAVG: 41919000 -56.7878 -3.04318 25.1448 -3.04318 25.1914 -68.082 25.1448 -68.082 29.9618 GPRESSAVG: 41919000 -57.9745 -1.18265 24.52 -3.13975 25.646 -66.1678 26.6768 -67.3869 29.6235 TIMING: 41919000 CPU: 31307.5, 0.00971094/step Wall: 31307.5, 0.00971094/step, 21.7984 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41919000 1939.7268 10416.4277 6905.1869 91.5368 -81410.3646 552.9829 0.0000 0.0000 24392.4747 -37112.0289 309.9827 -61504.5036 -36935.6665 310.1163 -101.3707 -87.3615 350955.9371 -0.5449 -0.9017 LDB: ============= START OF LOAD BALANCING ============== 31312.6 LDB: ============== END OF LOAD BALANCING =============== 31312.6 LDB: =============== DONE WITH MIGRATION ================ 31312.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31313 LDB: Largest compute 188 load 0.041886 is 12.6% of average load 0.331447 LDB: Average compute 0.012489 is 3.8% of average load 0.331447 LDB: TIME 31313 LOAD: AVG 0.331447 MAX 0.368336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31313 LOAD: AVG 0.331447 MAX 0.368336 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31313 LOAD: AVG 0.331447 MAX 0.350896 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31313 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31313 PRESSURE: 41919500 -77.3759 -155.138 -37.405 -155.138 297.9 -91.4858 -37.405 -91.4858 -40.6696 GPRESSURE: 41919500 -167.164 76.2281 -21.0372 -156.384 365.63 -226.588 -245.74 35.0574 78.1455 PRESSAVG: 41919500 -36.1285 -29.7113 -25.44 -29.7113 5.1289 -24.8678 -25.44 -24.8678 34.5391 GPRESSAVG: 41919500 -37.392 -31.3003 -24.1322 -29.0141 4.90512 -23.9193 -29.0056 -25.3368 33.6357 TIMING: 41919500 CPU: 31312.4, 0.0097173/step Wall: 31312.4, 0.0097173/step, 21.8113 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41919500 1909.6050 10597.2626 6912.9661 94.4292 -81579.0619 735.1226 0.0000 0.0000 24406.2737 -36923.4028 310.1581 -61329.6765 -36754.7782 311.0948 59.9516 92.2040 350104.3276 1.1798 0.3830 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 141.757 209.845 -221.904 209.845 -42.868 -328.747 -221.904 -328.747 -155.985 GPRESSURE: 41920000 279.269 204.59 -84.5769 66.3144 -87.8251 -279.348 -238.598 -393.338 -200.976 PRESSAVG: 41920000 -14.2797 9.12263 14.4081 9.12263 19.3039 -41.8771 14.4081 -41.8771 23.3023 GPRESSAVG: 41920000 -13.2004 10.0881 14.0784 9.76489 22.3127 -40.0706 18.4922 -39.6198 20.136 TIMING: 41920000 CPU: 31317.3, 0.00972627/step Wall: 31317.3, 0.00972627/step, 21.8301 hours remaining, 3932.648438 MB of memory 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 1906.7069 10495.8289 6951.2151 96.9995 -81280.9728 610.3935 0.0000 0.0000 24412.9540 -36806.8749 310.2430 -61219.8289 -36638.2836 310.6697 -19.0319 -3.1773 350694.1411 9.4421 9.7494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41920000 PRESSURE: 41920500 334.4 -63.9127 36.7163 -63.9127 -0.961074 -1.19617 36.7163 -1.19617 -22.5025 GPRESSURE: 41920500 330.623 78.403 -56.7232 -85.9472 125.686 132.046 -116.977 -9.63983 -82.7847 PRESSAVG: 41920500 44.2961 67.508 -17.6528 67.508 2.59581 -29.8491 -17.6528 -29.8491 12.8326 GPRESSAVG: 41920500 46.0434 66.8465 -17.0996 66.6965 1.81237 -30.6161 -19.2075 -29.6226 12.7055 TIMING: 41920500 CPU: 31322.1, 0.00975252/step Wall: 31322.1, 0.00975252/step, 21.8876 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41920500 1875.9920 10569.3870 6903.4360 104.6263 -81460.3211 655.9097 0.0000 0.0000 24393.6683 -36957.3018 309.9979 -61350.9701 -36783.8829 310.6791 103.6453 124.5080 349806.4299 19.9082 20.1871 LDB: ============= START OF LOAD BALANCING ============== 31328.2 LDB: ============== END OF LOAD BALANCING =============== 31328.2 LDB: =============== DONE WITH MIGRATION ================ 31328.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31328.6 LDB: Largest compute 111 load 0.042349 is 12.9% of average load 0.328680 LDB: Average compute 0.012444 is 3.8% of average load 0.328680 LDB: TIME 31328.6 LOAD: AVG 0.32868 MAX 0.355813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31328.6 LOAD: AVG 0.32868 MAX 0.355813 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31328.6 LOAD: AVG 0.32868 MAX 0.34821 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31328.6 LDB: =============== DONE WITH MIGRATION ================ 31328.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41921000 -224.975 -187.316 -22.8574 -187.316 -188.147 197.146 -22.8574 197.146 -538.106 GPRESSURE: 41921000 -211.272 -45.3534 -25.705 -174.292 -281.752 324.819 -179.542 38.5394 -403.548 PRESSAVG: 41921000 55.5221 -2.77234 -26.0574 -2.77234 -19.1962 3.83012 -26.0574 3.83012 -2.74282 GPRESSAVG: 41921000 56.2987 -2.04216 -25.714 -2.83475 -19.6083 5.18991 -26.0584 3.448 -0.81981 TIMING: 41921000 CPU: 31327, 0.00975781/step Wall: 31327, 0.00975781/step, 21.8982 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41921000 1923.2983 10538.5246 6895.6992 85.1544 -81322.7073 513.3850 0.0000 0.0000 24465.3189 -36901.3269 310.9085 -61366.6458 -36715.5808 310.4270 -317.0759 -298.8572 350690.8627 11.1944 11.9569 PRESSURE: 41921500 -576.211 69.0655 68.4202 69.0655 -441.646 70.281 68.4202 70.281 -894.899 GPRESSURE: 41921500 -585.807 146.661 24.3786 -25.1725 -527.118 131.285 261.94 121.758 -728 PRESSAVG: 41921500 79.5316 1.7365 69.7232 1.7365 -86.9159 15.8094 69.7232 15.8094 -17.77 GPRESSAVG: 41921500 79.3532 2.34246 68.0889 0.292798 -86.5828 15.2506 71.248 16.518 -16.9948 TIMING: 41921500 CPU: 31331.8, 0.00963179/step Wall: 31331.8, 0.00963179/step, 21.614 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41921500 1901.3101 10419.3673 6846.0260 101.2446 -81198.7782 518.2773 0.0000 0.0000 24338.1148 -37074.4379 309.2919 -61412.5528 -36888.9884 309.9708 -637.5853 -613.6417 352760.8136 -8.3848 -8.0748 PRESSURE: 41922000 253.206 -132.972 226.709 -132.972 -269.903 212.296 226.709 212.296 -42.9088 GPRESSURE: 41922000 183.706 -114.598 340.307 -76.7731 -262.881 121.561 91.6824 67.9666 37.2603 PRESSAVG: 41922000 -14.8696 -41.6797 -39.6528 -41.6797 -14.4068 28.9769 -39.6528 28.9769 -12.4087 GPRESSAVG: 41922000 -13.4057 -42.5803 -37.1634 -40.6662 -15.4296 27.5348 -41.0033 30.0192 -12.8886 TIMING: 41922000 CPU: 31336.7, 0.00968337/step Wall: 31336.7, 0.00968337/step, 21.7284 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41922000 1846.8369 10437.0577 6864.9433 83.2342 -81429.8208 654.5933 0.0000 0.0000 24500.6865 -37042.4688 311.3579 -61543.1552 -36850.5706 309.1567 -19.8683 -13.9716 350845.9387 -13.8950 -13.9080 PRESSURE: 41922500 169.09 -273.468 -63.4659 -273.468 744.956 -209.25 -63.4659 -209.25 382.747 GPRESSURE: 41922500 348.249 -228.577 23.6957 -287.787 648.871 -392.093 -200.734 -228.027 398.733 PRESSAVG: 41922500 11.5141 0.864661 24.1446 0.864661 -14.5089 -17.1044 24.1446 -17.1044 -8.0454 GPRESSAVG: 41922500 12.6862 0.00337906 23.9332 2.03891 -16.1687 -14.8806 23.8527 -18.8309 -7.88981 TIMING: 41922500 CPU: 31341.5, 0.00967243/step Wall: 31341.5, 0.00967243/step, 21.7025 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41922500 1848.3423 10462.2572 6918.9358 86.0066 -81674.3043 756.2937 0.0000 0.0000 24448.2843 -37154.1842 310.6920 -61602.4685 -36973.7272 309.9894 432.2645 465.2843 349013.1174 -3.6801 -3.7908 LDB: ============= START OF LOAD BALANCING ============== 31343.7 LDB: ============== END OF LOAD BALANCING =============== 31343.7 LDB: =============== DONE WITH MIGRATION ================ 31343.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31344.1 LDB: Largest compute 2464 load 0.043610 is 13.1% of average load 0.332125 LDB: Average compute 0.012477 is 3.8% of average load 0.332125 LDB: TIME 31344.1 LOAD: AVG 0.332125 MAX 0.362552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31344.1 LOAD: AVG 0.332125 MAX 0.362552 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31344.1 LOAD: AVG 0.332125 MAX 0.351123 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31344.1 LDB: =============== DONE WITH MIGRATION ================ 31344.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41923000 351.787 -45.3846 35.82 -45.3846 -79.6077 69.5273 35.82 69.5273 128.303 GPRESSURE: 41923000 208.371 72.8722 38.9053 -12.9037 98.8243 95.7373 210.796 -15.1798 185.95 PRESSAVG: 41923000 34.4225 -30.6785 -6.47049 -30.6785 20.2971 -11.5803 -6.47049 -11.5803 -28.7919 GPRESSAVG: 41923000 35.1143 -31.244 -6.70096 -30.107 19.4326 -12.9127 -7.48169 -12.8109 -28.8131 TIMING: 41923000 CPU: 31346.3, 0.00964857/step Wall: 31346.3, 0.00964857/step, 21.6476 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41923000 1927.4179 10481.0367 6942.7978 91.0046 -81309.1794 663.7568 0.0000 0.0000 24549.6446 -36653.5211 311.9801 -61203.1656 -36474.5861 311.1767 133.4941 164.3818 350881.1767 8.6426 8.5779 PRESSURE: 41923500 -363.759 258.839 -128.028 258.839 -207.442 -2.21219 -128.028 -2.21219 -71.4465 GPRESSURE: 41923500 -252.021 25.5878 -113.849 206.48 -175.986 -104.134 -23.6452 -60.6865 -120.768 PRESSAVG: 41923500 14.7044 -43.4347 -28.9747 -43.4347 -35.2635 -9.92591 -28.9747 -9.92591 1.16157 GPRESSAVG: 41923500 15.7348 -43.557 -29.7596 -43.2623 -34.9995 -11.2484 -27.3047 -9.61603 1.26836 TIMING: 41923500 CPU: 31351.2, 0.00966544/step Wall: 31351.2, 0.00966544/step, 21.6841 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41923500 1862.1017 10459.9041 6886.3672 80.7164 -81044.8900 500.3198 0.0000 0.0000 24415.4818 -36839.9990 310.2751 -61255.4809 -36654.2050 311.3962 -214.2157 -182.9253 350071.4323 -6.4658 -5.9988 PRESSURE: 41924000 -87.3152 63.39 -155.481 63.39 333.443 624.408 -155.481 624.408 -300.806 GPRESSURE: 41924000 37.1414 -63.7762 -219.955 -99.2927 285.436 557.336 -144.286 553.021 -312.476 PRESSAVG: 41924000 8.75191 -0.763371 -21.5585 -0.763371 -6.9457 -17.1652 -21.5585 -17.1652 -23.3596 GPRESSAVG: 41924000 8.10504 -2.13382 -23.598 -1.18728 -7.49038 -17.8069 -24.0207 -18.9903 -23.1543 TIMING: 41924000 CPU: 31356, 0.00964191/step Wall: 31356, 0.00964191/step, 21.63 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41924000 1895.7356 10504.4069 6806.9069 100.4803 -81375.7636 471.2327 0.0000 0.0000 24659.7405 -36937.2607 313.3792 -61597.0012 -36752.5400 311.5691 -18.2262 3.3673 349716.8136 -7.1845 -7.5132 LDB: ============= START OF LOAD BALANCING ============== 31359.2 LDB: ============== END OF LOAD BALANCING =============== 31359.2 LDB: =============== DONE WITH MIGRATION ================ 31359.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31359.5 LDB: Largest compute 2561 load 0.045160 is 13.7% of average load 0.330388 LDB: Average compute 0.012496 is 3.8% of average load 0.330388 LDB: TIME 31359.5 LOAD: AVG 0.330388 MAX 0.353429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31359.5 LOAD: AVG 0.330388 MAX 0.353429 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31359.5 LOAD: AVG 0.330388 MAX 0.348118 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31359.6 LDB: =============== DONE WITH MIGRATION ================ 31359.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41924500 -332.721 258.519 -172.146 258.519 48.6181 -427.322 -172.146 -427.322 44.5952 GPRESSURE: 41924500 -284.295 238.909 -303.102 115.448 0.611749 -217.049 -235.609 -424.88 117.477 PRESSAVG: 41924500 48.653 -22.3288 -9.17169 -22.3288 -27.804 5.47506 -9.17169 5.47506 -14.9473 GPRESSAVG: 41924500 48.2599 -24.6216 -8.52867 -21.9471 -27.1586 5.03754 -8.22782 5.62089 -15.6299 TIMING: 41924500 CPU: 31360.8, 0.00968116/step Wall: 31360.8, 0.00968116/step, 21.7167 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41924500 1949.0431 10468.6945 6854.0632 82.9794 -81453.9583 673.9982 0.0000 0.0000 24346.1670 -37079.0131 309.3943 -61425.1800 -36905.9555 310.5156 -79.8358 -55.4018 350178.7182 1.9673 1.8238 PRESSURE: 41925000 662.324 402.874 84.9183 402.874 -618.221 -152.573 84.9183 -152.573 -402.333 GPRESSURE: 41925000 567.471 355.872 129.062 174.66 -544.724 -177.628 122.033 -198.622 -398.21 PRESSAVG: 41925000 -3.79498 32.1906 12.7691 32.1906 -17.5752 -62.8345 12.7691 -62.8345 -29.038 GPRESSAVG: 41925000 -5.20325 32.4756 12.2914 29.4152 -19.6618 -63.5803 13.8675 -60.9824 -28.426 TIMING: 41925000 CPU: 31365.7, 0.0096478/step Wall: 31365.7, 0.0096478/step, 21.6405 hours remaining, 3932.648438 MB of memory 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 1873.2629 10441.1102 6920.4834 89.8784 -81324.4143 540.2595 0.0000 0.0000 24390.0180 -37069.4018 309.9515 -61459.4199 -36883.6572 309.8896 -119.4099 -125.1544 350182.1663 -16.8027 -17.7637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41925000 WRITING COORDINATES TO DCD FILE AT STEP 41925000 WRITING COORDINATES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41925500 544.995 171.264 -195.637 171.264 -241.278 210.144 -195.637 210.144 397.437 GPRESSURE: 41925500 383.668 142.549 -142.853 258.811 -125.698 320.333 -246.038 231.538 450.539 PRESSAVG: 41925500 20.9496 39.109 11.5103 39.109 -23.3242 -0.563575 11.5103 -0.563575 21.9988 GPRESSAVG: 41925500 20.5041 37.4809 12.7009 37.5804 -23.8129 -1.22533 11.353 -2.45939 22.7182 TIMING: 41925500 CPU: 31370.5, 0.00962484/step Wall: 31370.5, 0.00962484/step, 21.5877 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41925500 1881.8825 10484.6041 6945.2864 89.7581 -81696.5491 882.4195 0.0000 0.0000 24556.4474 -36856.1512 312.0665 -61412.5986 -36684.5959 311.5669 233.7179 236.1698 350669.1143 6.5414 6.4698 LDB: ============= START OF LOAD BALANCING ============== 31374.6 LDB: ============== END OF LOAD BALANCING =============== 31374.6 LDB: =============== DONE WITH MIGRATION ================ 31374.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31375 LDB: Largest compute 2465 load 0.043755 is 13.3% of average load 0.330051 LDB: Average compute 0.012426 is 3.8% of average load 0.330051 LDB: TIME 31375 LOAD: AVG 0.330051 MAX 0.352308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31375 LOAD: AVG 0.330051 MAX 0.352308 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31375 LOAD: AVG 0.330051 MAX 0.349629 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31375 LDB: =============== DONE WITH MIGRATION ================ 31375 Info: useSync: 1 useProxySync: 0 PRESSURE: 41926000 214.414 -39.2239 277.979 -39.2239 73.1289 16.8433 277.979 16.8433 336.274 GPRESSURE: 41926000 258.986 -100.438 271.994 -119.694 111.42 3.40771 273.888 -38.1554 303.626 PRESSAVG: 41926000 14.3828 -25.2917 1.70445 -25.2917 -33.4562 35.6883 1.70445 35.6883 10.3455 GPRESSAVG: 41926000 13.7979 -25.7282 0.606437 -25.6857 -32.3179 35.8897 2.93984 34.3041 9.74035 TIMING: 41926000 CPU: 31375.3, 0.00959019/step Wall: 31375.3, 0.00959019/step, 21.5087 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41926000 1972.8135 10442.8499 6896.5400 84.7997 -81439.6604 702.7719 0.0000 0.0000 24281.0844 -37058.8009 308.5672 -61339.8853 -36883.7610 310.3588 207.9389 224.6776 350100.3283 -2.9093 -2.9265 PRESSURE: 41926500 -493.142 407.122 -115.166 407.122 -720.123 -22.5731 -115.166 -22.5731 -193.186 GPRESSURE: 41926500 -456.321 218.536 -196.576 243.308 -751.487 -15.3099 4.6396 -75.4646 -199.616 PRESSAVG: 41926500 17.9988 -1.1606 -13.8581 -1.1606 0.72552 -42.3195 -13.8581 -42.3195 13.5721 GPRESSAVG: 41926500 16.5755 -2.119 -13.084 -1.68595 0.949827 -42.7424 -11.8035 -42.8062 14.0117 TIMING: 41926500 CPU: 31380.1, 0.00961123/step Wall: 31380.1, 0.00961123/step, 21.5545 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41926500 1924.4400 10435.0273 6881.7726 84.7656 -80988.6439 350.9239 0.0000 0.0000 24565.0564 -36746.6580 312.1759 -61311.7144 -36570.8773 310.4490 -468.8169 -469.1413 350883.4995 10.7655 10.5123 PRESSURE: 41927000 -10.9996 -210.663 89.8589 -210.663 -137.2 34.2044 89.8589 34.2044 -133.439 GPRESSURE: 41927000 87.6582 -163.151 132.837 -108.352 -125.195 -108.158 -0.531901 118.986 -177.657 PRESSAVG: 41927000 90.4214 -31.5703 -25.2801 -31.5703 -63.386 -8.12807 -25.2801 -8.12807 7.80914 GPRESSAVG: 41927000 90.7481 -31.4017 -28.1668 -30.381 -61.827 -8.15702 -27.7141 -6.29997 7.64376 TIMING: 41927000 CPU: 31384.9, 0.00959511/step Wall: 31384.9, 0.00959511/step, 21.517 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41927000 1920.3476 10502.7191 6924.9748 87.6839 -81260.4599 665.2974 0.0000 0.0000 24552.8248 -36606.6123 312.0205 -61159.4370 -36435.7016 312.0443 -93.8795 -71.7313 350427.4364 11.6149 12.1883 LDB: ============= START OF LOAD BALANCING ============== 31389.9 LDB: ============== END OF LOAD BALANCING =============== 31389.9 LDB: =============== DONE WITH MIGRATION ================ 31389.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31390.3 LDB: Largest compute 2561 load 0.043599 is 13.1% of average load 0.332158 LDB: Average compute 0.012458 is 3.8% of average load 0.332158 LDB: TIME 31390.3 LOAD: AVG 0.332158 MAX 0.358949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31390.3 LOAD: AVG 0.332158 MAX 0.358949 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31390.3 LOAD: AVG 0.332158 MAX 0.351323 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31390.3 LDB: =============== DONE WITH MIGRATION ================ 31390.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41927500 -204.799 -5.94582 -140.375 -5.94582 -464.599 -27.4502 -140.375 -27.4502 -139.589 GPRESSURE: 41927500 -211.224 -17.4133 -158.127 65.1921 -416.405 -206.578 -33.9539 127.566 -117.56 PRESSAVG: 41927500 30.4156 41.9202 -21.9449 41.9202 -14.4332 -14.2166 -21.9449 -14.2166 25.2825 GPRESSAVG: 41927500 31.0397 42.5513 -19.3307 41.0669 -15.035 -13.7009 -23.153 -13.5202 25.5155 TIMING: 41927500 CPU: 31389.7, 0.00965395/step Wall: 31389.7, 0.00965395/step, 21.6476 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41927500 1876.7371 10578.4393 6905.6358 96.1045 -81010.2049 324.1507 0.0000 0.0000 24417.6506 -36811.4870 310.3027 -61229.1375 -36630.3105 311.2849 -269.6623 -248.3962 349029.6296 13.7550 13.8401 PRESSURE: 41928000 76.0183 125.058 86.3851 125.058 590.3 31.0429 86.3851 31.0429 626.296 GPRESSURE: 41928000 75.7149 293.792 31.456 111.903 646.025 -27.4902 225.075 32.4607 676.19 PRESSAVG: 41928000 6.65233 -32.2567 -58.0471 -32.2567 -27.5437 -15.7389 -58.0471 -15.7389 10.7874 GPRESSAVG: 41928000 5.19489 -31.8034 -60.103 -32.274 -28.3232 -14.3696 -59.4498 -16.3357 10.947 TIMING: 41928000 CPU: 31394.5, 0.00961915/step Wall: 31394.5, 0.00961915/step, 21.5683 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41928000 1879.4294 10354.4529 6876.5936 79.8423 -81617.2778 924.1592 0.0000 0.0000 24636.5538 -36866.2465 313.0845 -61502.8003 -36676.3847 311.5298 430.8716 465.9767 348057.4991 -3.3680 -4.0604 PRESSURE: 41928500 -406.721 68.6682 169.181 68.6682 -98.472 -186.695 169.181 -186.695 222.112 GPRESSURE: 41928500 -469.466 122.399 260.597 38.2543 62.1622 -253.854 195.02 -69.1452 184.877 PRESSAVG: 41928500 -27.1128 -35.0775 -10.4466 -35.0775 46.5863 45.1642 -10.4466 45.1642 18.7236 GPRESSAVG: 41928500 -28.201 -36.488 -11.2396 -35.5152 45.9033 44.866 -8.82756 44.4684 16.3559 TIMING: 41928500 CPU: 31399.3, 0.00959739/step Wall: 31399.3, 0.00959739/step, 21.5181 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41928500 1899.6341 10318.8626 6892.4249 87.6434 -81437.3540 609.8510 0.0000 0.0000 24534.5143 -37094.4237 311.7878 -61628.9380 -36908.2897 310.8978 -94.3603 -74.1423 349414.4205 12.7324 11.3527 LDB: ============= START OF LOAD BALANCING ============== 31405.3 LDB: ============== END OF LOAD BALANCING =============== 31405.3 LDB: =============== DONE WITH MIGRATION ================ 31405.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31405.7 LDB: Largest compute 78 load 0.043424 is 13.2% of average load 0.328740 LDB: Average compute 0.012433 is 3.8% of average load 0.328740 LDB: TIME 31405.7 LOAD: AVG 0.32874 MAX 0.359307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31405.7 LOAD: AVG 0.32874 MAX 0.359307 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31405.7 LOAD: AVG 0.32874 MAX 0.347842 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31405.7 LDB: =============== DONE WITH MIGRATION ================ 31405.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41929000 -109.877 165.428 -103.889 165.428 25.6936 64.6543 -103.889 64.6543 -31.9184 GPRESSURE: 41929000 -92.5785 247.433 35.6495 149.344 11.6531 156.65 66.5321 118.804 26.9134 PRESSAVG: 41929000 34.509 -5.60148 9.70855 -5.60148 -19.2293 68.4809 9.70855 68.4809 11.6698 GPRESSAVG: 41929000 33.8487 -2.53669 9.67771 -9.16081 -17.2031 67.974 11.6787 70.1505 11.4233 TIMING: 41929000 CPU: 31404.1, 0.00958511/step Wall: 31404.1, 0.00958511/step, 21.4893 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41929000 1934.1801 10463.1864 6865.0289 82.8657 -81268.1325 637.5328 0.0000 0.0000 24293.5415 -36991.7972 308.7255 -61285.3386 -36828.2064 309.6062 -38.7006 -18.0040 351626.4034 8.9832 9.3563 PRESSURE: 41929500 41.6904 128.829 -302.293 128.829 -23.5228 -319.533 -302.293 -319.533 167.477 GPRESSURE: 41929500 143.329 58.6892 -343.326 237.597 -32.083 -431.194 -314.615 -430.145 146.662 PRESSAVG: 41929500 26.7129 37.2946 -18.7603 37.2946 -33.5826 16.1757 -18.7603 16.1757 -15.9936 GPRESSAVG: 41929500 27.6158 37.224 -21.2259 40.7086 -34.5658 18.1679 -19.1091 16.1404 -14.7416 TIMING: 41929500 CPU: 31408.9, 0.00963994/step Wall: 31408.9, 0.00963994/step, 21.6109 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41929500 1914.1439 10558.0561 6829.5849 90.8800 -81215.0626 492.6947 0.0000 0.0000 24505.5841 -36824.1189 311.4202 -61329.7030 -36648.5273 310.1908 61.8816 85.9693 350663.7852 -7.6211 -7.2305 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 83.178 -128.789 -418.129 -128.789 312.888 206.822 -418.129 206.822 -280.593 GPRESSURE: 41930000 267.697 -7.60705 -486.386 -0.966979 202.959 334.82 -221.778 321.787 -297.755 PRESSAVG: 41930000 -18.6909 -50.5581 -8.58231 -50.5581 28.6124 73.7858 -8.58231 73.7858 31.3187 GPRESSAVG: 41930000 -19.6298 -50.8677 -8.73707 -50.8476 29.4742 73.0775 -7.85622 72.7926 30.9214 TIMING: 41930000 CPU: 31413.7, 0.0096022/step Wall: 31413.7, 0.0096022/step, 21.5249 hours remaining, 3932.648438 MB of memory 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 1860.6451 10416.0700 6871.1086 89.6089 -81362.5873 770.6346 0.0000 0.0000 24453.9917 -36900.5285 310.7645 -61354.5201 -36717.4892 311.0584 38.4909 57.6337 350490.9812 13.7467 13.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41930000 PRESSURE: 41930500 -107.464 -170.889 159.34 -170.889 -61.6815 163.844 159.34 163.844 187.193 GPRESSURE: 41930500 -8.83333 -180.844 99.3094 -5.94594 -42.8516 103.11 222.85 188.464 137.196 PRESSAVG: 41930500 23.8082 -49.9446 -51.6375 -49.9446 16.804 -16.5615 -51.6375 -16.5615 -12.0656 GPRESSAVG: 41930500 23.327 -50.3163 -51.4139 -51.783 17.1638 -17.6312 -51.9742 -16.6325 -11.6515 TIMING: 41930500 CPU: 31418.5, 0.00959715/step Wall: 31418.5, 0.00959715/step, 21.5123 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41930500 1899.3041 10310.9352 6845.4971 84.1528 -81420.5641 666.5803 0.0000 0.0000 24496.5547 -37117.5400 311.3054 -61614.0947 -36932.2084 310.0247 6.0157 28.5037 351479.6472 9.5155 9.6131 LDB: ============= START OF LOAD BALANCING ============== 31420.7 LDB: ============== END OF LOAD BALANCING =============== 31420.7 LDB: =============== DONE WITH MIGRATION ================ 31420.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31421.1 LDB: Largest compute 2561 load 0.041348 is 12.5% of average load 0.331870 LDB: Average compute 0.012458 is 3.8% of average load 0.331870 LDB: TIME 31421.1 LOAD: AVG 0.33187 MAX 0.360266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31421.1 LOAD: AVG 0.33187 MAX 0.360266 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31421.1 LOAD: AVG 0.33187 MAX 0.351426 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31421.1 LDB: =============== DONE WITH MIGRATION ================ 31421.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41931000 16.2787 -378.03 197.853 -378.03 -844.22 99.0688 197.853 99.0688 -457.892 GPRESSURE: 41931000 -99.7932 -224.659 190.275 -489.97 -729.582 148.935 79.404 148.144 -423.911 PRESSAVG: 41931000 45.1637 -57.5707 -12.584 -57.5707 6.41904 35.2707 -12.584 35.2707 -6.66496 GPRESSAVG: 41931000 45.5792 -57.6581 -13.253 -57.7407 6.06394 34.3108 -12.6723 35.1077 -9.01206 TIMING: 41931000 CPU: 31423.3, 0.00964883/step Wall: 31423.3, 0.00964883/step, 21.6268 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41931000 1918.6280 10518.5324 6912.5616 80.4458 -81406.2648 559.2027 0.0000 0.0000 24300.1832 -37116.7111 308.8099 -61416.8943 -36939.7847 310.2490 -428.6110 -417.7620 350765.2568 14.9726 14.2104 PRESSURE: 41931500 -68.7833 299.377 -207.394 299.377 -392.44 129.998 -207.394 129.998 -318.021 GPRESSURE: 41931500 -132.211 421.692 -183.558 259.453 -258.061 -46.5469 -135.436 134.067 -282.786 PRESSAVG: 41931500 27.7309 -14.4698 -22.0521 -14.4698 -21.3464 0.687647 -22.0521 0.687647 -11.792 GPRESSAVG: 41931500 28.3949 -16.9148 -20.1271 -13.6357 -20.4693 3.65307 -21.7579 1.68037 -13.0416 TIMING: 41931500 CPU: 31428.2, 0.00965915/step Wall: 31428.2, 0.00965915/step, 21.6486 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41931500 1913.5178 10409.0411 6863.6477 92.6697 -81336.9361 546.0832 0.0000 0.0000 24389.3062 -37122.6703 309.9425 -61511.9765 -36943.8581 309.3594 -259.7480 -224.3528 351243.0405 -1.8025 -1.7053 PRESSURE: 41932000 131.902 41.8686 160.491 41.8685 -584.755 79.8644 160.491 79.8644 449.287 GPRESSURE: 41932000 92.9192 -8.46751 103.124 92.5012 -464.603 86.31 210.014 99.9507 396.991 PRESSAVG: 41932000 6.08439 -42.4756 38.556 -42.4756 -53.0012 80.0721 38.556 80.0721 16.198 GPRESSAVG: 41932000 5.71267 -43.2833 38.1814 -43.703 -52.4395 78.4528 39.1525 80.582 14.4261 TIMING: 41932000 CPU: 31433, 0.00960157/step Wall: 31433, 0.00960157/step, 21.5182 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41932000 1871.2131 10461.8197 6841.7687 86.2998 -81022.2264 525.9835 0.0000 0.0000 24339.0085 -36896.1331 309.3033 -61235.1416 -36723.6718 310.4994 -1.1887 8.4357 350692.3310 -10.2396 -10.7669 LDB: ============= START OF LOAD BALANCING ============== 31436.1 LDB: ============== END OF LOAD BALANCING =============== 31436.1 LDB: =============== DONE WITH MIGRATION ================ 31436.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31436.5 LDB: Largest compute 2465 load 0.042564 is 12.8% of average load 0.331418 LDB: Average compute 0.012468 is 3.8% of average load 0.331418 LDB: TIME 31436.5 LOAD: AVG 0.331418 MAX 0.357401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31436.5 LOAD: AVG 0.331418 MAX 0.357401 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31436.5 LOAD: AVG 0.331418 MAX 0.350787 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31436.5 LDB: =============== DONE WITH MIGRATION ================ 31436.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41932500 304.446 -101.051 277.304 -101.051 119.11 -46.8931 277.304 -46.8931 795.256 GPRESSURE: 41932500 388.878 32.7332 184.619 -94.6512 18.7569 -20.1295 116.096 -1.04488 870.729 PRESSAVG: 41932500 20.5568 26.8391 -12.0749 26.8391 9.62417 -14.387 -12.0749 -14.387 47.5548 GPRESSAVG: 41932500 20.8074 28.9156 -10.9652 27.3915 8.78061 -13.7025 -10.7314 -17.394 46.8686 TIMING: 41932500 CPU: 31437.8, 0.00962452/step Wall: 31437.8, 0.00962452/step, 21.5683 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41932500 1904.4389 10476.2369 6893.9441 89.4566 -81454.9818 833.7752 0.0000 0.0000 24512.5548 -36744.5754 311.5087 -61257.1302 -36564.1549 311.7255 406.2706 426.1214 351179.3694 25.9119 25.4855 PRESSURE: 41933000 49.3133 118.646 -47.8651 118.646 531.051 -34.9769 -47.8651 -34.9769 301.422 GPRESSURE: 41933000 -67.6277 -22.8045 -173.312 31.527 568.67 29.6281 -23.4992 125.668 382.317 PRESSAVG: 41933000 9.10041 37.0396 13.3621 37.0396 20.8244 10.9065 13.3621 10.9065 6.21784 GPRESSAVG: 41933000 9.16246 38.441 12.008 34.8904 22.2328 10.3446 15.1172 12.0869 6.14253 TIMING: 41933000 CPU: 31442.6, 0.00959038/step Wall: 31442.6, 0.00959038/step, 21.4904 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41933000 1870.4971 10542.5469 6844.7028 89.9528 -81499.2969 614.8223 0.0000 0.0000 24323.3002 -37213.4748 309.1037 -61536.7750 -37027.5732 310.8395 293.9287 294.4530 350126.7174 12.0475 12.5126 PRESSURE: 41933500 -60.5857 -86.6752 337.025 -86.6752 -563.906 -165.632 337.025 -165.632 -5.75154 GPRESSURE: 41933500 0.471069 51.1392 410.684 -183.265 -593.639 -316.94 90.9123 -127.455 33.5083 PRESSAVG: 41933500 -9.47499 3.25743 33.7923 3.25743 28.4776 -33.736 33.7923 -33.736 6.47355 GPRESSAVG: 41933500 -8.8644 1.88051 32.4335 1.62466 26.5194 -32.9252 32.4759 -34.6971 5.90735 TIMING: 41933500 CPU: 31447.4, 0.00959148/step Wall: 31447.4, 0.00959147/step, 21.4916 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41933500 1955.9944 10535.6637 6901.4072 93.9261 -81414.1629 703.9724 0.0000 0.0000 24208.3818 -37014.8174 307.6433 -61223.1992 -36842.0141 309.1627 -210.0810 -186.5532 350469.0782 8.4921 7.8541 LDB: ============= START OF LOAD BALANCING ============== 31451.5 LDB: ============== END OF LOAD BALANCING =============== 31451.5 LDB: =============== DONE WITH MIGRATION ================ 31451.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31451.9 LDB: Largest compute 112 load 0.044656 is 13.6% of average load 0.329042 LDB: Average compute 0.012454 is 3.8% of average load 0.329042 LDB: TIME 31451.9 LOAD: AVG 0.329042 MAX 0.355083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31451.9 LOAD: AVG 0.329042 MAX 0.355083 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31451.9 LOAD: AVG 0.329042 MAX 0.348562 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31451.9 LDB: =============== DONE WITH MIGRATION ================ 31451.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41934000 -212.37 -254.392 -9.00676 -254.392 -109.196 -100.018 -9.00676 -100.018 -146.414 GPRESSURE: 41934000 -146.466 -315.07 45.2183 -246.226 -90.5323 -184.036 36.8878 -28.9647 -231.616 PRESSAVG: 41934000 -16.7482 -43.6329 11.2739 -43.6329 20.7116 -22.2675 11.2739 -22.2675 -16.5316 GPRESSAVG: 41934000 -16.8821 -44.1707 11.0461 -43.1728 20.8929 -20.4911 12.3149 -22.8494 -17.0897 TIMING: 41934000 CPU: 31452.2, 0.00972687/step Wall: 31452.2, 0.00972687/step, 21.7936 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41934000 1916.3102 10519.0984 6856.2789 88.5387 -81379.9633 454.6144 0.0000 0.0000 24440.9374 -37104.1853 310.5986 -61545.1227 -36925.0869 308.8002 -155.9935 -156.2047 349416.1284 -4.1894 -4.3596 PRESSURE: 41934500 2.29116 -91.0745 161.214 -91.0745 307.511 189.187 161.214 189.187 1.91271 GPRESSURE: 41934500 -3.39306 -13.6783 143.613 26.6043 217.054 153.837 149.745 279.246 186.275 PRESSAVG: 41934500 -35.542 -13.8513 15.5946 -13.8513 -10.941 -4.99316 15.5946 -4.99316 3.0497 GPRESSAVG: 41934500 -34.2366 -13.0222 15.047 -14.1984 -10.5352 -5.049 14.9996 -4.92635 2.72714 TIMING: 41934500 CPU: 31457, 0.00961209/step Wall: 31457, 0.00961209/step, 21.5351 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41934500 1886.4493 10444.5006 6899.8723 95.0684 -81449.3053 508.2413 0.0000 0.0000 24531.2251 -37083.9483 311.7460 -61615.1734 -36904.2791 310.4782 103.9051 133.3120 350094.0719 -14.4778 -14.0149 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 273.471 -165.333 237.759 -165.333 -502.106 407.622 237.759 407.622 247.952 GPRESSURE: 41935000 205.3 -256.147 338.501 -203.635 -436.238 161.987 90.35 269.521 328.535 PRESSAVG: 41935000 -34.1517 -59.3397 -48.4602 -59.3397 64.2188 -20.7123 -48.4602 -20.7123 -6.83862 GPRESSAVG: 41935000 -35.6153 -59.5243 -48.8435 -60.2134 64.6306 -20.0382 -46.769 -20.7801 -7.4295 TIMING: 41935000 CPU: 31461.9, 0.0096773/step Wall: 31461.9, 0.0096773/step, 21.6798 hours remaining, 3932.648438 MB of memory 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 1899.4565 10404.7981 6921.0658 96.1606 -81389.7389 663.3248 0.0000 0.0000 24438.3429 -36966.5902 310.5656 -61404.9331 -36787.5972 309.3980 6.4389 32.5322 350007.7374 7.7428 7.1953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41935000 LDB: ============= START OF LOAD BALANCING ============== 31467 LDB: ============== END OF LOAD BALANCING =============== 31467 LDB: =============== DONE WITH MIGRATION ================ 31467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31467.4 LDB: Largest compute 2465 load 0.041842 is 12.7% of average load 0.328310 LDB: Average compute 0.012424 is 3.8% of average load 0.328310 LDB: TIME 31467.4 LOAD: AVG 0.32831 MAX 0.359029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31467.4 LOAD: AVG 0.32831 MAX 0.359029 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31467.4 LOAD: AVG 0.32831 MAX 0.347187 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31467.4 LDB: =============== DONE WITH MIGRATION ================ 31467.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41935500 -492.954 262.309 -102.614 262.309 -39.418 108.265 -102.614 108.265 -34.1223 GPRESSURE: 41935500 -486.307 366.911 -35.3376 178.419 0.476442 179.937 -273.966 121.559 -28.4346 PRESSAVG: 41935500 -0.912204 4.70674 -19.864 4.70674 37.6268 -14.4269 -19.864 -14.4269 7.32307 GPRESSAVG: 41935500 -0.0860092 2.06209 -20.1992 6.0142 36.4896 -14.2148 -18.9142 -14.8219 7.72585 TIMING: 41935500 CPU: 31466.8, 0.00976477/step Wall: 31466.8, 0.00976477/step, 21.8744 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41935500 1931.3852 10517.7801 6919.3982 88.9539 -81503.7660 651.4038 0.0000 0.0000 24499.2367 -36895.6081 311.3395 -61394.8448 -36716.0490 310.4059 -188.8316 -171.4216 350661.9766 14.6792 14.7098 PRESSURE: 41936000 467.81 -49.9724 66.6943 -49.9724 329.547 -113.852 66.6943 -113.852 131.218 GPRESSURE: 41936000 452.602 15.7275 -23.8866 -117.282 458.557 -114.042 -21.4617 -104.124 106.351 PRESSAVG: 41936000 -16.3092 -10.5425 -12.6723 -10.5425 -15.3364 -69.5056 -12.6723 -69.5056 -7.03451 GPRESSAVG: 41936000 -13.9353 -9.38616 -11.9237 -12.5635 -16.1096 -72.1149 -12.176 -69.0101 -7.52419 TIMING: 41936000 CPU: 31471.6, 0.00973445/step Wall: 31471.6, 0.00973445/step, 21.8052 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41936000 1858.3801 10364.0528 6848.4400 86.9293 -81499.1939 698.7900 0.0000 0.0000 24441.1342 -37201.4675 310.6011 -61642.6017 -37026.7649 309.8250 309.5250 339.1701 349752.0815 -12.8933 -12.5230 PRESSURE: 41936500 96.3858 -42.5402 93.4466 -42.5402 -64.0931 25.5155 93.4466 25.5155 555.041 GPRESSURE: 41936500 98.8128 -58.5852 149.504 -30.0239 77.3626 92.3158 79.3758 72.869 465.139 PRESSAVG: 41936500 3.76936 -33.5605 30.22 -33.5605 42.5661 37.6047 30.22 37.6047 0.752588 GPRESSAVG: 41936500 3.75007 -35.2863 29.5444 -32.3312 40.6856 36.7591 30.0593 37.5061 0.721229 TIMING: 41936500 CPU: 31476.5, 0.00965178/step Wall: 31476.5, 0.00965179/step, 21.6187 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41936500 1879.0759 10426.3518 6896.1241 97.3054 -81546.9766 769.5926 0.0000 0.0000 24304.4801 -37174.0466 308.8645 -61478.5268 -36996.1566 309.3374 195.7779 213.7714 350424.1963 15.6960 15.0523 LDB: ============= START OF LOAD BALANCING ============== 31482.5 LDB: ============== END OF LOAD BALANCING =============== 31482.5 LDB: =============== DONE WITH MIGRATION ================ 31482.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31482.9 LDB: Largest compute 2465 load 0.042539 is 12.9% of average load 0.330544 LDB: Average compute 0.012482 is 3.8% of average load 0.330544 LDB: TIME 31482.9 LOAD: AVG 0.330544 MAX 0.360513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31482.9 LOAD: AVG 0.330544 MAX 0.360513 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31482.9 LOAD: AVG 0.330544 MAX 0.349753 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31482.9 LDB: =============== DONE WITH MIGRATION ================ 31482.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41937000 -623.483 -60.7465 -84.2491 -60.7465 302.063 -341.197 -84.2491 -341.197 254.612 GPRESSURE: 41937000 -451.685 -201.493 -132.124 -98.9777 154.676 -85.4793 -63.4578 -309.262 368.575 PRESSAVG: 41937000 -9.39498 21.012 52.2836 21.012 23.8058 35.1744 52.2836 35.1744 11.4772 GPRESSAVG: 41937000 -10.1413 20.2366 52.1623 21.3538 24.2611 37.3229 53.5504 34.8793 12.276 TIMING: 41937000 CPU: 31481.3, 0.00976408/step Wall: 31481.3, 0.00976408/step, 21.8688 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41937000 1890.5774 10522.3373 6870.7564 75.2010 -81429.1389 531.0929 0.0000 0.0000 24409.5571 -37129.6169 310.1998 -61539.1739 -36957.8117 309.8105 -22.2693 23.8551 350499.6525 8.6293 8.7986 PRESSURE: 41937500 -303.04 7.11946 -150.092 7.11946 414.311 -199.768 -150.092 -199.768 149.383 GPRESSURE: 41937500 -256.63 -142.996 -149.111 171.434 483.674 -245.469 -36.1481 203.99 116.533 PRESSAVG: 41937500 -19.379 8.85835 2.3625 8.85835 8.19718 -44.1143 2.3625 -44.1143 15.7187 GPRESSAVG: 41937500 -22.2889 10.192 4.83663 8.5979 9.04245 -45.9311 3.2736 -44.3951 16.8597 TIMING: 41937500 CPU: 31486.2, 0.00966119/step Wall: 31486.2, 0.00966119/step, 21.637 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41937500 1910.3108 10408.0467 6876.4632 97.2608 -81432.6173 768.6905 0.0000 0.0000 24405.1828 -36966.6626 310.1442 -61371.8453 -36803.4493 309.6571 86.8846 114.5255 350311.2482 1.5123 1.2044 PRESSURE: 41938000 118.336 -287.581 -182.843 -287.581 -247.092 -22.1376 -182.843 -22.1376 -222.139 GPRESSURE: 41938000 217.613 -218.37 -291.828 -383.271 -133.181 -139.677 -253.78 45.017 -290.057 PRESSAVG: 41938000 -42.3288 -19.9367 20.9464 -19.9367 26.2491 -43.9828 20.9464 -43.9828 -7.03809 GPRESSAVG: 41938000 -39.742 -18.7029 21.2774 -19.6295 25.6281 -45.2156 20.1645 -43.3092 -7.76062 TIMING: 41938000 CPU: 31491, 0.00969394/step Wall: 31491, 0.00969394/step, 21.709 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41938000 1968.1866 10692.7226 6854.1356 94.6699 -81594.4831 793.1167 0.0000 0.0000 24294.5120 -36897.1395 308.7378 -61191.6515 -36719.1313 311.6034 -116.9649 -68.5414 350606.7668 -7.7059 -7.2915 PRESSURE: 41938500 140.091 156.973 -120.266 156.973 -164.085 -228.082 -120.266 -228.082 -177.758 GPRESSURE: 41938500 159.869 -35.6511 47.5356 -35.5169 45.2471 -300.86 -182.916 -109.278 -240.174 PRESSAVG: 41938500 13.7781 -41.9038 29.1736 -41.9038 27.8409 14.5691 29.1736 14.5691 -21.5081 GPRESSAVG: 41938500 15.9638 -39.289 30.1243 -41.144 26.4273 12.9105 27.5434 13.0844 -21.47 TIMING: 41938500 CPU: 31495.9, 0.00980553/step Wall: 31495.9, 0.00980553/step, 21.9576 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41938500 1932.6613 10423.3329 6899.3954 89.6015 -81260.3201 439.5735 0.0000 0.0000 24545.1970 -36930.5585 311.9236 -61475.7555 -36749.8475 310.7879 -67.2506 -11.6860 350162.1743 6.7037 6.9737 LDB: ============= START OF LOAD BALANCING ============== 31498.1 LDB: ============== END OF LOAD BALANCING =============== 31498.1 LDB: =============== DONE WITH MIGRATION ================ 31498.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31498.5 LDB: Largest compute 2465 load 0.044051 is 13.3% of average load 0.330636 LDB: Average compute 0.012457 is 3.8% of average load 0.330636 LDB: TIME 31498.5 LOAD: AVG 0.330636 MAX 0.353877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31498.5 LOAD: AVG 0.330636 MAX 0.353877 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31498.5 LOAD: AVG 0.330636 MAX 0.348849 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31498.5 LDB: =============== DONE WITH MIGRATION ================ 31498.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41939000 77.8533 345.33 -30.2769 345.33 -65.6867 -64.8294 -30.2769 -64.8294 -575.312 GPRESSURE: 41939000 -77.7702 358.41 -98.6573 67.6671 239.588 -43.4828 100.999 -94.9723 -631.532 PRESSAVG: 41939000 18.3958 -10.5518 84.8604 -10.5518 -11.0381 60.5063 84.8604 60.5063 7.41336 GPRESSAVG: 41939000 18.1394 -13.3254 84.0842 -10.6824 -11.2506 60.1863 84.8887 59.3484 5.58214 TIMING: 41939000 CPU: 31500.8, 0.00973967/step Wall: 31500.8, 0.00973967/step, 21.8087 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41939000 1935.7048 10330.5050 6873.2720 93.6115 -81341.7874 795.0612 0.0000 0.0000 24381.4386 -36932.1945 309.8425 -61313.6331 -36759.7097 311.4520 -187.7150 -156.5713 350930.4007 4.9237 4.1570 PRESSURE: 41939500 658.365 -168.053 -383.207 -168.053 -59.9151 -247.278 -383.207 -247.278 275.004 GPRESSURE: 41939500 515.379 1.00024 -286.361 -243.114 -8.34378 -117.742 -317.165 -280.923 377.228 PRESSAVG: 41939500 -14.5733 -44.8046 45.3991 -44.8046 -16.2526 7.42676 45.3991 7.42676 -3.72737 GPRESSAVG: 41939500 -14.3006 -43.1976 46.483 -46.2171 -16.8172 8.97283 43.6627 7.87599 -2.59084 TIMING: 41939500 CPU: 31505.6, 0.00960717/step Wall: 31505.6, 0.00960717/step, 21.5107 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41939500 1881.3174 10539.2411 6924.6486 96.1354 -81512.2042 733.1331 0.0000 0.0000 24603.1929 -36734.5356 312.6606 -61337.7285 -36565.4770 310.7392 291.1513 294.7545 350919.0608 -11.5178 -11.2362 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 187.081 -377.847 315.64 -377.847 -361.674 -70.5602 315.64 -70.5602 337.419 GPRESSURE: 41940000 129.146 -269.144 222.298 -336.779 -230.265 -24.9736 306.066 -25.0547 296.555 PRESSAVG: 41940000 -46.8714 -74.5275 53.9011 -74.5275 44.7337 -25.5747 53.9011 -25.5747 13.7152 GPRESSAVG: 41940000 -46.9461 -74.0271 54.5787 -74.3803 44.9857 -25.4985 52.6623 -27.1175 12.2583 TIMING: 41940000 CPU: 31510.5, 0.00977707/step Wall: 31510.5, 0.00977707/step, 21.8898 hours remaining, 3932.648438 MB of memory 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 1922.4867 10471.9276 6910.1438 77.4747 -81521.7112 753.1769 0.0000 0.0000 24670.1114 -36716.3902 313.5110 -61386.5016 -36529.7386 311.9133 54.2753 65.1453 350346.0940 3.8592 3.4326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41940000 LDB: ============= START OF LOAD BALANCING ============== 31513.6 LDB: ============== END OF LOAD BALANCING =============== 31513.6 LDB: =============== DONE WITH MIGRATION ================ 31513.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31514 LDB: Largest compute 2560 load 0.041645 is 12.6% of average load 0.329402 LDB: Average compute 0.012424 is 3.8% of average load 0.329402 LDB: TIME 31514 LOAD: AVG 0.329402 MAX 0.354825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31514 LOAD: AVG 0.329402 MAX 0.354825 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31514 LOAD: AVG 0.329402 MAX 0.348959 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31514 LDB: =============== DONE WITH MIGRATION ================ 31514 Info: useSync: 1 useProxySync: 0 PRESSURE: 41940500 101.372 -151.444 89.2738 -151.444 -390.572 -376.11 89.2738 -376.11 193.278 GPRESSURE: 41940500 149.179 -331.565 246.639 -268.525 -328.178 -227.791 -9.62655 -264.667 89.2747 PRESSAVG: 41940500 20.4127 -5.18199 65.934 -5.18199 -29.9679 -49.2629 65.934 -49.2629 -5.19446 GPRESSAVG: 41940500 19.8409 -5.4292 65.9393 -5.08191 -28.7658 -48.7335 67.0828 -47.6641 -6.65843 TIMING: 41940500 CPU: 31515.3, 0.00966952/step Wall: 31515.3, 0.00966952/step, 21.6476 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41940500 1889.2301 10437.1134 6932.2320 88.8256 -81636.2378 807.3969 0.0000 0.0000 24484.3687 -36997.0711 311.1505 -61481.4398 -36810.0814 310.8059 -31.9741 -29.9078 351238.3520 -4.9165 -5.1945 PRESSURE: 41941000 -105.343 -137.821 133.545 -137.821 -55.9757 -276.691 133.545 -276.691 -111.936 GPRESSURE: 41941000 -176.678 -62.1853 208.382 -79.8379 -82.1795 -332.026 246.058 -246.198 -8.60824 PRESSAVG: 41941000 -27.2714 -32.9987 41.4908 -32.9987 -55.2991 3.58047 41.4908 3.58047 8.19167 GPRESSAVG: 41941000 -26.4678 -33.7198 42.0161 -32.0148 -53.955 4.53904 41.3548 5.32485 8.55068 TIMING: 41941000 CPU: 31520.1, 0.00965195/step Wall: 31520.1, 0.00965195/step, 21.607 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41941000 1902.1865 10474.8324 6899.5825 88.7736 -81117.3035 557.1319 0.0000 0.0000 24252.5791 -36942.2175 308.2049 -61194.7966 -36772.7371 310.2336 -91.0850 -89.1554 350904.3642 -24.7929 -23.9574 PRESSURE: 41941500 -319.384 -66.3794 175.065 -66.3794 -612.877 -75.4364 175.065 -75.4364 242.021 GPRESSURE: 41941500 -252.821 103.468 112.345 78.9179 -552.257 -19.7279 103.232 -133.582 171.77 PRESSAVG: 41941500 -8.97029 -1.88373 35.1595 -1.88373 32.3613 -75.0416 35.1595 -75.0416 -13.2092 GPRESSAVG: 41941500 -9.71069 -0.794456 36.4973 -2.8619 30.3813 -74.3809 32.7066 -78.0169 -12.8292 TIMING: 41941500 CPU: 31524.9, 0.00955695/step Wall: 31524.9, 0.00955695/step, 21.393 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41941500 1931.0719 10410.2016 6913.6862 89.4509 -81231.8094 614.0214 0.0000 0.0000 24252.6872 -37020.6901 308.2063 -61273.3773 -36843.5633 309.5628 -230.0801 -211.1028 350889.0717 3.3939 2.6138 LDB: ============= START OF LOAD BALANCING ============== 31529 LDB: ============== END OF LOAD BALANCING =============== 31529 LDB: =============== DONE WITH MIGRATION ================ 31529 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31529.4 LDB: Largest compute 95 load 0.042795 is 13.0% of average load 0.329763 LDB: Average compute 0.012412 is 3.8% of average load 0.329763 LDB: TIME 31529.4 LOAD: AVG 0.329763 MAX 0.357588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31529.4 LOAD: AVG 0.329763 MAX 0.357588 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31529.4 LOAD: AVG 0.329763 MAX 0.349283 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31529.4 LDB: =============== DONE WITH MIGRATION ================ 31529.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41942000 -320.493 -67.8456 -16.8191 -67.8456 -901.358 -175.613 -16.8191 -175.613 97.0643 GPRESSURE: 41942000 -277.518 -128.573 203.014 -148.243 -856.077 -246.001 -108.248 -78.3244 50.4242 PRESSAVG: 41942000 -16.9221 -4.24659 33.5398 -4.24659 -9.80497 -13.006 33.5398 -13.006 2.82703 GPRESSAVG: 41942000 -15.0503 -3.14942 31.4195 -7.0154 -11.0171 -12.5814 36.4132 -12.7474 2.24455 TIMING: 41942000 CPU: 31529.7, 0.00959172/step Wall: 31529.7, 0.00959172/step, 21.4695 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41942000 1936.5138 10478.7124 6940.1281 95.7042 -81008.3072 360.0953 0.0000 0.0000 24473.8305 -36723.3229 311.0166 -61197.1534 -36537.9593 310.4977 -374.9288 -361.0571 349914.9921 -7.9667 -7.9409 PRESSURE: 41942500 3.81549 -102.899 -152.952 -102.899 -109.564 246.788 -152.952 246.788 -305.462 GPRESSURE: 41942500 23.2159 -54.8856 -133.462 -173.649 -143.566 55.4998 -158.052 124.554 -212.184 PRESSAVG: 41942500 49.5811 20.8364 19.3667 20.8364 -37.5972 19.4313 19.3667 19.4313 -6.57073 GPRESSAVG: 41942500 48.9148 21.1218 21.3656 22.8316 -39.5545 20.5675 22.5439 18.6754 -5.32435 TIMING: 41942500 CPU: 31534.5, 0.0096128/step Wall: 31534.5, 0.0096128/step, 21.5153 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41942500 1908.9091 10609.7922 6891.7817 82.1614 -81156.4579 464.7145 0.0000 0.0000 24496.8293 -36702.2698 311.3089 -61199.0990 -36530.1351 311.8732 -137.0703 -110.8445 350069.8553 1.8044 1.3453 PRESSURE: 41943000 -193.679 -273.439 -635.834 -273.439 -522.453 -319.261 -635.834 -319.261 -201.503 GPRESSURE: 41943000 -321.666 -194.838 -717.195 -335.356 -318.188 -334.763 -732.359 -304.642 -215.733 PRESSAVG: 41943000 -8.161 45.9 -0.0593023 45.9 -13.6556 -4.95871 -0.0593023 -4.95871 -6.62776 GPRESSAVG: 41943000 -7.89336 47.1319 0.621602 43.789 -13.0901 -4.24312 -0.612435 -6.32962 -6.17662 TIMING: 41943000 CPU: 31539.4, 0.00968472/step Wall: 31539.4, 0.00968472/step, 21.6749 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41943000 1921.7284 10466.1629 6912.4201 88.5003 -81301.5425 508.9293 0.0000 0.0000 24508.0429 -36895.7585 311.4514 -61403.8014 -36708.7881 310.6609 -305.8780 -285.1957 351892.1983 -9.4815 -9.0534 LDB: ============= START OF LOAD BALANCING ============== 31544.5 LDB: ============== END OF LOAD BALANCING =============== 31544.5 LDB: =============== DONE WITH MIGRATION ================ 31544.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31544.8 LDB: Largest compute 2465 load 0.044599 is 13.6% of average load 0.329098 LDB: Average compute 0.012463 is 3.8% of average load 0.329098 LDB: TIME 31544.9 LOAD: AVG 0.329098 MAX 0.347891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31544.9 LOAD: AVG 0.329098 MAX 0.347891 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31544.9 LOAD: AVG 0.329098 MAX 0.347891 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31544.9 LDB: =============== DONE WITH MIGRATION ================ 31544.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41943500 -311.98 -343.182 444.03 -343.182 40.13 205.671 444.03 205.671 -113.143 GPRESSURE: 41943500 -248.538 -381.13 322.241 -343.534 30.6831 139.352 288.8 143.909 -190.059 PRESSAVG: 41943500 -2.98238 -77.0694 13.2301 -77.0694 66.3727 -43.1622 13.2301 -43.1622 -2.91511 GPRESSAVG: 41943500 -3.72254 -79.2591 11.5304 -75.7468 64.8786 -43.0688 13.113 -41.5961 -2.62723 TIMING: 41943500 CPU: 31544.2, 0.00969243/step Wall: 31544.2, 0.00969243/step, 21.6908 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41943500 1913.6780 10441.8876 6907.7099 90.8198 -81400.4707 511.3111 0.0000 0.0000 24504.8462 -37030.2180 311.4108 -61535.0642 -36853.0618 310.6276 -128.3310 -135.9714 350482.8160 20.1584 19.5096 PRESSURE: 41944000 -327.794 234.481 263.136 234.481 136.406 -6.83254 263.136 -6.83254 -392.706 GPRESSURE: 41944000 -319.395 181.803 284.677 136.752 178.372 2.78573 238.475 -89.3139 -370.919 PRESSAVG: 41944000 -41.3949 -67.087 -1.98208 -67.087 57.6587 25.0986 -1.98208 25.0986 11.7934 GPRESSAVG: 41944000 -42.379 -65.9102 -0.50581 -67.0594 58.3046 25.479 -2.6445 25.8593 12.3212 TIMING: 41944000 CPU: 31549, 0.00965583/step Wall: 31549, 0.00965583/step, 21.6076 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41944000 1876.6453 10519.0806 6877.3504 95.6566 -81190.9650 257.3600 0.0000 0.0000 24622.9935 -36941.8785 312.9122 -61564.8720 -36762.2611 310.7123 -194.6980 -170.6471 350469.8422 9.3524 9.4156 PRESSURE: 41944500 -25.6055 277.772 108.837 277.772 183.036 17.649 108.837 17.649 -252.995 GPRESSURE: 41944500 -84.7799 350.321 -77.5556 317.513 231.021 -58.0921 167.572 -96.5915 -233.641 PRESSAVG: 41944500 -60.7155 -16.4274 75.693 -16.4274 73.043 -0.459695 75.693 -0.459695 -28.8798 GPRESSAVG: 41944500 -60.6753 -15.3558 75.556 -17.2837 71.8827 0.301099 75.5499 -0.199364 -27.7658 TIMING: 41944500 CPU: 31553.9, 0.00963928/step Wall: 31553.9, 0.00963928/step, 21.5692 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41944500 1951.3376 10336.4734 6944.3192 88.0887 -81451.1406 683.9410 0.0000 0.0000 24259.6042 -37187.3766 308.2942 -61446.9808 -37021.4115 310.7494 -31.8548 -29.1333 349303.9817 -5.5175 -5.5195 LDB: ============= START OF LOAD BALANCING ============== 31559.9 LDB: ============== END OF LOAD BALANCING =============== 31559.9 LDB: =============== DONE WITH MIGRATION ================ 31559.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31560.3 LDB: Largest compute 2465 load 0.043158 is 13.1% of average load 0.330270 LDB: Average compute 0.012481 is 3.8% of average load 0.330270 LDB: TIME 31560.3 LOAD: AVG 0.33027 MAX 0.350951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31560.3 LOAD: AVG 0.33027 MAX 0.350951 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31560.3 LOAD: AVG 0.33027 MAX 0.349532 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31560.3 LDB: =============== DONE WITH MIGRATION ================ 31560.3 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 334.249 -162.223 -279.962 -162.223 -78.4874 -223.389 -279.962 -223.389 -176.957 GPRESSURE: 41945000 253.631 -143.454 -307.002 -241.153 -23.6282 -278.657 -256.117 -163.993 -107.907 PRESSAVG: 41945000 -18.1238 42.441 5.34377 42.441 -59.8594 -20.4094 5.34377 -20.4094 -6.66248 GPRESSAVG: 41945000 -19.9855 39.4541 5.28613 44.82 -57.906 -19.9931 6.53634 -21.049 -6.13806 TIMING: 41945000 CPU: 31558.7, 0.00969433/step Wall: 31558.7, 0.00969433/step, 21.6911 hours remaining, 3932.648438 MB of memory 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 1871.7235 10508.3053 6913.9014 93.2965 -81458.9865 597.3108 0.0000 0.0000 24356.2225 -37118.2266 309.5220 -61474.4490 -36945.2494 309.4778 26.2684 40.6987 349386.1841 -28.2152 -28.0099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41945000 PRESSURE: 41945500 -203.571 111.959 -117.829 111.959 160.755 566.381 -117.829 566.381 254.146 GPRESSURE: 41945500 -267.513 60.3584 -139.787 91.7621 394.212 496.594 -313.063 364.024 188.247 PRESSAVG: 41945500 17.9686 18.0703 8.65569 18.0703 10.3057 -0.898514 8.65569 -0.898514 29.7219 GPRESSAVG: 41945500 19.5102 19.647 9.31241 16.2138 9.32579 -0.777236 9.40165 -1.7523 28.2817 TIMING: 41945500 CPU: 31563.5, 0.00955881/step Wall: 31563.5, 0.00955882/step, 21.3865 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41945500 1918.2258 10380.4761 6888.5110 92.6747 -81506.6186 684.2484 0.0000 0.0000 24294.4340 -37248.0487 308.7368 -61542.4827 -37057.9255 309.8151 70.4435 104.9816 349452.8651 19.3321 19.0392 PRESSURE: 41946000 -223.272 -338.582 125.873 -338.582 123.676 -195.794 125.873 -195.794 -375.004 GPRESSURE: 41946000 -136.293 -215.267 241.848 -156.182 13.9614 -266.584 -214 -67.4863 -234.279 PRESSAVG: 41946000 12.3661 23.8914 29.6068 23.8914 -3.71233 -40.2929 29.6068 -40.2929 23.3557 GPRESSAVG: 41946000 12.5663 23.9825 31.5 23.4993 -1.90278 -41.2183 27.3397 -39.6004 23.3657 TIMING: 41946000 CPU: 31568.2, 0.00949619/step Wall: 31568.2, 0.00949618/step, 21.2451 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41946000 1913.5372 10326.5072 6874.5727 83.0182 -81660.5672 717.8252 0.0000 0.0000 24479.1669 -37265.9398 311.0844 -61745.1067 -37076.5324 309.3140 -158.2001 -118.8702 350190.6897 10.6698 11.3431 PRESSURE: 41946500 -23.0589 186.547 -69.9988 186.547 285.915 -92.6692 -69.9988 -92.6692 220.109 GPRESSURE: 41946500 -37.6076 126.821 -47.5554 329.278 381.033 12.6629 -192.737 -54.8112 205.289 PRESSAVG: 41946500 -5.15711 23.9896 27.8758 23.9896 30.8089 -35.7441 27.8758 -35.7441 0.484075 GPRESSAVG: 41946500 -3.43153 23.8099 26.0788 21.4458 28.0039 -35.7484 28.052 -37.6298 -1.25169 TIMING: 41946500 CPU: 31573, 0.00952878/step Wall: 31573, 0.00952878/step, 21.3167 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41946500 1930.3743 10440.4568 6845.8600 83.7197 -81647.0609 770.2464 0.0000 0.0000 24356.6251 -37219.7785 309.5272 -61576.4037 -37049.5170 308.4537 160.9883 182.9048 349946.7138 8.7120 7.7736 LDB: ============= START OF LOAD BALANCING ============== 31575.2 LDB: ============== END OF LOAD BALANCING =============== 31575.2 LDB: =============== DONE WITH MIGRATION ================ 31575.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31575.6 LDB: Largest compute 77 load 0.043341 is 13.1% of average load 0.331022 LDB: Average compute 0.012451 is 3.8% of average load 0.331022 LDB: TIME 31575.6 LOAD: AVG 0.331022 MAX 0.353375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31575.6 LOAD: AVG 0.331022 MAX 0.353375 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31575.6 LOAD: AVG 0.331022 MAX 0.350377 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31575.6 LDB: =============== DONE WITH MIGRATION ================ 31575.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41947000 111.936 -1.63142 28.4293 -1.63142 -44.6234 -157.212 28.4293 -157.212 39.4003 GPRESSURE: 41947000 242.622 15.3885 95.0265 84.8859 10.49 -23.4405 27.7228 -215.22 -110.399 PRESSAVG: 41947000 -21.6879 91.3536 -33.2519 91.3536 49.9348 -56.337 -33.2519 -56.337 21.2802 GPRESSAVG: 41947000 -21.8798 91.4444 -34.2944 89.9582 49.8192 -56.8189 -32.7832 -55.1218 19.589 TIMING: 41947000 CPU: 31577.8, 0.00964885/step Wall: 31577.8, 0.00964885/step, 21.5839 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41947000 1890.1190 10558.5415 6890.1060 88.8970 -81356.1845 694.7289 0.0000 0.0000 24430.5668 -36803.2252 310.4668 -61233.7920 -36619.4150 309.8097 35.5709 47.5710 351568.6888 16.5090 15.8428 PRESSURE: 41947500 72.3402 -72.2136 110.669 -72.2136 -209.183 173.737 110.669 173.737 -14.9463 GPRESSURE: 41947500 226.105 8.1382 161.288 -16.1257 -268.741 123.953 4.90368 0.039382 -38.404 PRESSAVG: 41947500 42.7262 32.9286 -76.2915 32.9286 5.01137 31.1684 -76.2915 31.1684 34.4906 GPRESSAVG: 41947500 41.8278 33.0456 -76.5185 32.6797 4.83842 31.853 -75.6617 30.9923 34.3622 TIMING: 41947500 CPU: 31582.6, 0.00958881/step Wall: 31582.6, 0.00958881/step, 21.4483 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41947500 1894.3655 10306.1373 6926.0400 87.4487 -81567.5340 798.7262 0.0000 0.0000 24427.7982 -37127.0181 310.4316 -61554.8163 -36950.9403 310.3928 -50.5964 -27.0133 351627.5833 27.4094 27.0095 PRESSURE: 41948000 -448.216 2.39811 -102.765 2.39811 -795.98 295.155 -102.765 295.155 519.621 GPRESSURE: 41948000 -432.54 -117.522 -59.8628 270.987 -813.3 161.522 -9.06097 133.278 631.548 PRESSAVG: 41948000 -16.7298 37.2816 -22.059 37.2816 -41.189 21.1036 -22.059 21.1036 10.1864 GPRESSAVG: 41948000 -15.2721 37.1864 -22.9533 38.801 -43.7668 21.1086 -23.2393 21.7058 11.9948 TIMING: 41948000 CPU: 31587.4, 0.00960304/step Wall: 31587.4, 0.00960304/step, 21.4788 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41948000 1968.4177 10347.5600 6946.1005 91.8322 -81435.0985 758.0287 0.0000 0.0000 24540.1859 -36782.9736 311.8599 -61323.1595 -36599.5398 310.3756 -241.5250 -204.7640 350895.0318 -15.9108 -15.6814 LDB: ============= START OF LOAD BALANCING ============== 31590.6 LDB: ============== END OF LOAD BALANCING =============== 31590.6 LDB: =============== DONE WITH MIGRATION ================ 31590.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31591 LDB: Largest compute 2466 load 0.047782 is 14.5% of average load 0.329048 LDB: Average compute 0.012406 is 3.8% of average load 0.329048 LDB: TIME 31591 LOAD: AVG 0.329048 MAX 0.353495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31591 LOAD: AVG 0.329048 MAX 0.353495 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31591 LOAD: AVG 0.329048 MAX 0.348564 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31591 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31591 PRESSURE: 41948500 162.755 33.5552 -11.4694 33.5552 27.0128 -40.6441 -11.4694 -40.6441 -477.084 GPRESSURE: 41948500 138.11 15.6469 192.381 -99.0677 46.4889 -99.269 45.0913 -30.2494 -448.89 PRESSAVG: 41948500 -3.55969 -2.14818 -36.7702 -2.14818 0.554719 -28.95 -36.7702 -28.95 18.3902 GPRESSAVG: 41948500 -4.67472 0.72642 -37.1975 -3.98269 1.2066 -29.7706 -38.1335 -27.8649 19.2047 TIMING: 41948500 CPU: 31592.2, 0.0096132/step Wall: 31592.2, 0.0096132/step, 21.5002 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41948500 1907.3449 10508.1375 6908.0497 86.3572 -81652.0316 731.7446 0.0000 0.0000 24598.7708 -36911.6269 312.6044 -61510.3977 -36730.7294 310.6473 -95.7721 -88.0969 350179.5496 5.1284 5.2455 PRESSURE: 41949000 -301.963 114.47 -123.666 114.47 50.774 237.403 -123.666 237.403 71.6995 GPRESSURE: 41949000 -256.205 137.163 -111.541 217.737 68.101 233.696 -163.246 374.789 96.5523 PRESSAVG: 41949000 -28.8991 32.4385 -3.84799 32.4385 51.3085 -31.3779 -3.84799 -31.3779 10.1443 GPRESSAVG: 41949000 -29.2454 31.3439 -5.01184 32.4232 51.7157 -33.4146 -3.28642 -31.962 10.91 TIMING: 41949000 CPU: 31597, 0.00959/step Wall: 31597, 0.00959/step, 21.447 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41949000 1942.0090 10546.3072 6873.8905 89.0921 -81691.8433 784.4264 0.0000 0.0000 24294.6660 -37161.4521 308.7398 -61456.1182 -36995.2419 311.2740 -59.8299 -30.5174 351692.9076 10.8512 11.1268 PRESSURE: 41949500 -255.615 -247.957 66.6411 -247.957 -288.536 -9.38018 66.6411 -9.38018 342.452 GPRESSURE: 41949500 -141.447 -183.304 -52.671 -154.901 -215.982 -126.741 -50.0231 103.129 213.383 PRESSAVG: 41949500 -6.51402 -15.1955 -73.2446 -15.1955 69.5466 -39.4527 -73.2446 -39.4527 10.7929 GPRESSAVG: 41949500 -8.58588 -15.4677 -73.231 -15.8123 70.2003 -38.6771 -70.7172 -38.0579 10.2973 TIMING: 41949500 CPU: 31601.8, 0.00956722/step Wall: 31601.8, 0.00956722/step, 21.3947 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41949500 1887.7653 10387.4218 6851.1568 97.1517 -81512.0439 754.4619 0.0000 0.0000 24502.2973 -37031.7891 311.3784 -61534.0864 -36855.6895 309.7765 -67.2332 -48.0154 352256.3967 24.6085 23.9706 LDB: ============= START OF LOAD BALANCING ============== 31605.9 LDB: ============== END OF LOAD BALANCING =============== 31605.9 LDB: =============== DONE WITH MIGRATION ================ 31605.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31606.3 LDB: Largest compute 2465 load 0.045289 is 13.7% of average load 0.329653 LDB: Average compute 0.012401 is 3.8% of average load 0.329653 LDB: TIME 31606.3 LOAD: AVG 0.329653 MAX 0.35131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31606.3 LOAD: AVG 0.329653 MAX 0.35131 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31606.3 LOAD: AVG 0.329653 MAX 0.34926 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31606.3 LDB: =============== DONE WITH MIGRATION ================ 31606.3 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 -257.627 -16.045 -55.4482 -16.045 150.293 -367.256 -55.4482 -367.256 -451.108 GPRESSURE: 41950000 -188.547 16.5654 -2.86655 -120.065 67.2259 -388.217 -34.9006 -250.064 -414.798 PRESSAVG: 41950000 -51.456 8.02892 -50.5031 8.02892 58.7982 -24.5209 -50.5031 -24.5209 8.97122 GPRESSAVG: 41950000 -52.6187 10.0683 -48.7497 7.59758 58.0738 -24.5027 -52.8127 -27.0099 9.95814 TIMING: 41950000 CPU: 31606.6, 0.00961161/step Wall: 31606.6, 0.00961161/step, 21.4926 hours remaining, 3932.648438 MB of memory 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 1920.4694 10452.7225 6939.9842 78.0686 -81557.3137 707.6696 0.0000 0.0000 24270.2755 -37188.1239 308.4298 -61458.3994 -37007.7401 309.6540 -186.1474 -178.7061 351563.2809 5.4378 5.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41950000 PRESSURE: 41950500 472.065 -298.993 -102.587 -298.993 454.661 -188.73 -102.587 -188.73 105.412 GPRESSURE: 41950500 459.54 -189.888 71.5024 -263.24 486.19 -115.736 -187.718 -168.259 151.508 PRESSAVG: 41950500 -36.966 -6.87312 48.1392 -6.87312 42.397 70.7036 48.1392 70.7036 -11.8047 GPRESSAVG: 41950500 -39.5758 -6.97877 48.3008 -6.07853 42.099 70.6876 47.5166 69.7697 -10.7494 TIMING: 41950500 CPU: 31611.4, 0.00957342/step Wall: 31611.4, 0.00957342/step, 21.4059 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41950500 1916.9596 10485.5115 6900.6824 89.5272 -81456.8295 679.3086 0.0000 0.0000 24401.4879 -36983.3524 310.0973 -61384.8403 -36807.2221 309.8830 344.0461 365.7460 349575.2173 -2.1246 -2.7421 PRESSURE: 41951000 53.9226 -55.7085 323.353 -55.7085 -222.919 -23.1553 323.353 -23.1553 -3.47093 GPRESSURE: 41951000 -37.2334 -302.366 304.581 -38.2781 -68.6767 -92.2891 239.62 -218.702 15.5619 PRESSAVG: 41951000 -64.3675 18.2392 16.0445 18.2392 48.7131 24.3016 16.0445 24.3016 22.8123 GPRESSAVG: 41951000 -65.795 17.4322 16.7373 18.3362 49.2036 25.4036 17.9447 23.9942 23.2888 TIMING: 41951000 CPU: 31616.2, 0.00966488/step Wall: 31616.2, 0.00966488/step, 21.6091 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41951000 1926.8549 10381.7598 6843.9905 91.4771 -81385.2314 578.5253 0.0000 0.0000 24606.2026 -36956.4212 312.6988 -61562.6238 -36777.5226 310.1386 -57.4891 -30.1160 349944.3197 2.3860 2.2325 LDB: ============= START OF LOAD BALANCING ============== 31621.3 LDB: ============== END OF LOAD BALANCING =============== 31621.3 LDB: =============== DONE WITH MIGRATION ================ 31621.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31621.7 LDB: Largest compute 2465 load 0.043214 is 13.2% of average load 0.327950 LDB: Average compute 0.012403 is 3.8% of average load 0.327950 LDB: TIME 31621.7 LOAD: AVG 0.32795 MAX 0.360779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31621.7 LOAD: AVG 0.32795 MAX 0.360779 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31621.7 LOAD: AVG 0.32795 MAX 0.346224 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31621.7 LDB: =============== DONE WITH MIGRATION ================ 31621.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41951500 233.955 302.543 133.681 302.543 124.124 237.253 133.681 237.253 -232.515 GPRESSURE: 41951500 242.282 273.79 151.27 252.216 107.564 139.218 77.0668 350.779 -195.576 PRESSAVG: 41951500 -80.0746 6.24226 19.9881 6.24226 -35.7318 23.067 19.9881 23.067 -2.19236 GPRESSAVG: 41951500 -80.9518 6.76931 22.1289 4.28064 -34.6989 22.2116 20.5263 23.3505 -3.79371 TIMING: 41951500 CPU: 31621.1, 0.00964791/step Wall: 31621.1, 0.00964791/step, 21.5698 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41951500 1909.1805 10238.1191 6956.4123 88.1381 -81522.7130 791.8748 0.0000 0.0000 24422.3261 -37116.6623 310.3621 -61538.9883 -36938.2593 309.8037 41.8544 51.4234 350869.1743 -39.3329 -39.8148 PRESSURE: 41952000 -599.779 -25.9893 -391.037 -25.9893 -136.188 228.43 -391.037 228.43 -470.205 GPRESSURE: 41952000 -592.583 -123.293 -360.746 119.275 -145.805 329.748 -290.775 151.752 -389.486 PRESSAVG: 41952000 -9.46443 -10.6706 8.97554 -10.6706 11.2629 7.57071 8.97554 7.57071 -9.49612 GPRESSAVG: 41952000 -8.96955 -10.7254 10.4994 -13.1512 10.8454 8.2931 9.19198 8.4118 -7.7962 TIMING: 41952000 CPU: 31625.9, 0.00966088/step Wall: 31625.9, 0.00966088/step, 21.5974 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41952000 1925.5304 10517.1663 6877.9930 92.9069 -81129.1326 343.3705 0.0000 0.0000 24337.6787 -37034.4868 309.2864 -61372.1655 -36855.5041 310.2109 -402.0571 -375.9581 350419.2062 -2.5659 -1.9734 PRESSURE: 41952500 -6.89837 -52.3644 123.658 -52.3644 536.67 -34.1752 123.658 -34.1752 405.635 GPRESSURE: 41952500 -47.0672 -49.5787 125.067 -177.791 620.034 -217.348 97.3721 -108.457 364.421 PRESSAVG: 41952500 -11.4036 -33.9923 -14.5131 -33.9923 7.8888 -48.2938 -14.5131 -48.2938 -26.5337 GPRESSAVG: 41952500 -11.8773 -35.5586 -15.3775 -34.6741 9.03558 -50.0798 -13.5257 -48.2478 -26.6418 TIMING: 41952500 CPU: 31630.7, 0.00962205/step Wall: 31630.7, 0.00962204/step, 21.5093 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41952500 1906.1230 10355.2549 6929.3239 84.8146 -81914.8837 908.7780 0.0000 0.0000 24510.6249 -37219.9645 311.4842 -61730.5894 -37032.1465 309.5023 311.8022 312.4627 349008.5286 -10.0162 -9.8278 LDB: ============= START OF LOAD BALANCING ============== 31636.7 LDB: ============== END OF LOAD BALANCING =============== 31636.7 LDB: =============== DONE WITH MIGRATION ================ 31636.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31637.1 LDB: Largest compute 2560 load 0.044196 is 13.4% of average load 0.330438 LDB: Average compute 0.012448 is 3.8% of average load 0.330438 LDB: TIME 31637.1 LOAD: AVG 0.330438 MAX 0.355648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31637.1 LOAD: AVG 0.330438 MAX 0.355648 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31637.1 LOAD: AVG 0.330438 MAX 0.350091 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31637.1 LDB: =============== DONE WITH MIGRATION ================ 31637.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41953000 78.7623 -90.2905 22.3623 -90.2905 -171.99 83.8683 22.3623 83.8683 -253.217 GPRESSURE: 41953000 184.98 -210.57 -47.6193 -150.812 -173.753 105.262 -101.436 158.559 -278.499 PRESSAVG: 41953000 -2.97182 -80.7257 2.32165 -80.7257 64.693 -20.2204 2.32165 -20.2204 -7.64417 GPRESSAVG: 41953000 -2.84416 -80.3928 2.58994 -80.2718 64.8218 -21.3787 0.45011 -19.042 -7.80431 TIMING: 41953000 CPU: 31635.5, 0.00965618/step Wall: 31635.5, 0.00965618/step, 21.5842 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41953000 1942.9022 10438.4573 6887.9766 78.3078 -81355.9865 700.5022 0.0000 0.0000 24569.3632 -36738.4773 312.2307 -61307.8405 -36561.7378 311.0700 -115.4816 -89.0906 351237.3670 18.0257 18.0578 PRESSURE: 41953500 -38.5373 194.897 -71.6019 194.897 -135.292 213.031 -71.6019 213.031 -120.611 GPRESSURE: 41953500 44.1206 290.006 -214.907 18.4994 -187.378 156.724 -17.8017 250.199 -105.961 PRESSAVG: 41953500 33.4843 -24.7725 -36.6489 -24.7725 -16.5994 1.71875 -36.6489 1.71875 6.92591 GPRESSAVG: 41953500 33.572 -22.9575 -35.8734 -24.8708 -16.7994 2.27125 -36.1976 1.27779 7.15824 TIMING: 41953500 CPU: 31640.3, 0.009591/step Wall: 31640.3, 0.009591/step, 21.4372 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41953500 1992.6774 10524.3504 6865.9395 92.4174 -81444.6580 721.7983 0.0000 0.0000 24532.8883 -36714.5866 311.7671 -61247.4750 -36541.3627 311.3322 -98.1469 -83.0729 350923.8954 7.9370 7.9769 PRESSURE: 41954000 176.435 226.686 -157.639 226.686 65.1592 76.6917 -157.639 76.6917 -564.976 GPRESSURE: 41954000 240.091 108.343 -32.3123 304.502 149.67 193.848 -227.874 8.46549 -609.889 PRESSAVG: 41954000 28.3658 -10.2063 13.0067 -10.2063 -19.2723 -46.0585 13.0067 -46.0585 13.1908 GPRESSAVG: 41954000 27.9341 -9.23109 13.7737 -11.6162 -17.8282 -47.0255 13.6839 -47.2992 14.1509 TIMING: 41954000 CPU: 31645.1, 0.00962762/step Wall: 31645.1, 0.00962762/step, 21.5177 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41954000 1938.6265 10385.8285 6921.7317 83.0031 -81523.4961 811.3634 0.0000 0.0000 24459.1153 -36923.8276 310.8296 -61382.9429 -36746.0935 311.9911 -107.7937 -73.3758 351073.5245 7.4281 8.0856 PRESSURE: 41954500 -29.291 118.102 -334.179 118.102 268.169 320.37 -334.179 320.37 -521.492 GPRESSURE: 41954500 90.262 43.6849 -195.333 -40.7065 138.478 222.146 -168.491 221.259 -433.795 PRESSAVG: 41954500 -47.5913 -14.6026 -25.162 -14.6026 75.9969 10.7982 -25.162 10.7982 34.3592 GPRESSAVG: 41954500 -48.9085 -15.571 -24.7419 -15.1771 73.6738 10.6329 -24.8396 9.59967 33.9527 TIMING: 41954500 CPU: 31649.9, 0.00954787/step Wall: 31649.9, 0.00954787/step, 21.3382 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41954500 1881.1961 10501.1808 6925.4974 91.3906 -81147.0668 589.3636 0.0000 0.0000 24372.8482 -36785.5900 309.7333 -61158.4382 -36610.4253 310.8884 -94.2050 -68.3514 351530.0716 20.9216 19.5726 LDB: ============= START OF LOAD BALANCING ============== 31652.1 LDB: ============== END OF LOAD BALANCING =============== 31652.1 LDB: =============== DONE WITH MIGRATION ================ 31652.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31652.5 LDB: Largest compute 2560 load 0.046327 is 14.1% of average load 0.328258 LDB: Average compute 0.012395 is 3.8% of average load 0.328258 LDB: TIME 31652.5 LOAD: AVG 0.328258 MAX 0.361382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31652.5 LOAD: AVG 0.328258 MAX 0.361382 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31652.5 LOAD: AVG 0.328258 MAX 0.347584 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31652.5 LDB: =============== DONE WITH MIGRATION ================ 31652.5 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 PRESSURE: 41955000 -759.848 302.828 -78.1492 302.828 -153.179 -24.3808 -78.1492 -24.3808 -215.656 GPRESSURE: 41955000 -601.772 315.573 -65.129 89.8652 -139.228 55.6345 -135.315 148.889 -321.402 PRESSAVG: 41955000 -40.058 16.0496 28.0101 16.0496 12.4433 27.9553 28.0101 27.9553 -1.9899 GPRESSAVG: 41955000 -38.6 13.5277 26.8606 16.663 10.9017 26.6752 28.8405 28.6097 -1.58492 TIMING: 41955000 CPU: 31654.7, 0.00959362/step Wall: 31654.7, 0.00959362/step, 21.4391 hours remaining, 3932.648438 MB of memory 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 1955.0973 10533.6027 6911.4579 88.5014 -80877.9477 470.3058 0.0000 0.0000 24410.5743 -36508.4083 310.2128 -60918.9826 -36326.3702 311.7021 -376.2274 -354.1339 352564.2690 -9.8682 -9.7611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41955000 WRITING VELOCITIES TO RESTART FILE AT STEP 41955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41955500 -54.775 123.06 -190.558 123.06 121.588 -140.29 -190.558 -140.29 -252.097 GPRESSURE: 41955500 -72.5016 193.436 -261.066 122.134 292.341 -295.659 -117.297 -30.6049 -296.406 PRESSAVG: 41955500 14.9739 -6.09102 -7.77724 -6.09102 -6.76464 -33.767 -7.77724 -33.767 -8.12064 GPRESSAVG: 41955500 12.9204 -6.05205 -6.92471 -8.24081 -6.13393 -33.9367 -7.54527 -34.0057 -8.82312 TIMING: 41955500 CPU: 31659.5, 0.00967259/step Wall: 31659.5, 0.00967259/step, 21.6142 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41955500 1925.5674 10388.4973 6860.1292 103.0240 -81307.1661 453.2131 0.0000 0.0000 24779.1213 -36797.6138 314.8963 -61576.7350 -36620.6621 311.5047 -61.7612 -25.5221 348895.1130 0.0295 -0.6789 PRESSURE: 41956000 -239.764 229.732 -135.91 229.732 -760.391 -457.427 -135.91 -457.427 -502.992 GPRESSURE: 41956000 -139.101 99.9203 -131.568 169.613 -625.317 -359.041 -10.5884 -275.018 -545.528 PRESSAVG: 41956000 -20.719 -46.1909 -5.7692 -46.1909 -40.375 -41.7127 -5.76921 -41.7127 -10.888 GPRESSAVG: 41956000 -20.673 -45.7668 -4.29319 -43.9942 -42.0305 -40.9373 -8.15077 -41.345 -10.4789 TIMING: 41956000 CPU: 31664.3, 0.00961483/step Wall: 31664.3, 0.00961483/step, 21.4838 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41956000 1943.1602 10393.3802 6878.8283 86.4501 -81335.3624 446.7735 0.0000 0.0000 24297.5558 -37289.2143 308.7765 -61586.7701 -37109.8665 310.4767 -501.0490 -436.6488 350868.8383 -23.9940 -24.3941 LDB: ============= START OF LOAD BALANCING ============== 31667.5 LDB: ============== END OF LOAD BALANCING =============== 31667.5 LDB: =============== DONE WITH MIGRATION ================ 31667.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31667.9 LDB: Largest compute 2466 load 0.044993 is 13.6% of average load 0.329869 LDB: Average compute 0.012472 is 3.8% of average load 0.329869 LDB: TIME 31667.9 LOAD: AVG 0.329869 MAX 0.354983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31667.9 LOAD: AVG 0.329869 MAX 0.354983 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31667.9 LOAD: AVG 0.329869 MAX 0.349205 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31667.9 LDB: =============== DONE WITH MIGRATION ================ 31667.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41956500 179.758 331.356 50.978 331.356 -428.212 -312.838 50.978 -312.838 -302.661 GPRESSURE: 41956500 141.487 155.995 105.716 186.133 -293.829 -222.882 71.2609 -368.313 -283.039 PRESSAVG: 41956500 10.9978 -81.7915 20.4003 -81.7915 -70.4135 -3.69197 20.4003 -3.69197 21.0426 GPRESSAVG: 41956500 10.0235 -80.2861 19.1353 -80.9461 -69.5688 -3.06599 20.4161 -4.27322 22.6518 TIMING: 41956500 CPU: 31669.2, 0.00964253/step Wall: 31669.2, 0.00964253/step, 21.5444 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41956500 1832.3505 10456.9021 6915.7558 98.6429 -81642.3986 648.8318 0.0000 0.0000 24299.1751 -37390.7404 308.7971 -61689.9155 -37216.3071 309.4962 -183.7051 -145.1269 348425.5763 -12.7910 -12.2978 PRESSURE: 41957000 -267.078 244.118 -269.481 244.118 -403.455 200.423 -269.481 200.423 38.8922 GPRESSURE: 41957000 -263.715 107.516 -150.764 272.987 -252.401 386.032 -87.0378 -14.6241 -52.9162 PRESSAVG: 41957000 3.72387 24.4227 18.6356 24.4227 -37.5693 44.0665 18.6356 44.0665 10.7484 GPRESSAVG: 41957000 4.09623 22.3985 16.0466 23.2966 -38.1926 44.6867 20.6915 43.6838 8.82029 TIMING: 41957000 CPU: 31674, 0.00959913/step Wall: 31674, 0.00959913/step, 21.4461 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41957000 1907.1122 10411.3966 6904.4736 82.3539 -82040.0298 871.7968 0.0000 0.0000 24370.9482 -37491.9486 309.7092 -61862.8968 -37311.7984 309.2751 -210.5471 -189.6776 348664.4547 -7.6990 -8.4254 PRESSURE: 41957500 167.77 -283.691 -46.7069 -283.691 84.7515 110.044 -46.7069 110.044 -142.715 GPRESSURE: 41957500 260.928 -193.969 -46.4705 -194.356 -29.0257 84.7616 -91.6083 73.1386 -71.8809 PRESSAVG: 41957500 21.1787 -20.3317 19.5919 -20.3317 -33.4849 -13.1846 19.5919 -13.1846 15.6818 GPRESSAVG: 41957500 20.2757 -20.1746 19.5939 -20.4881 -32.7017 -15.2778 18.8032 -13.8294 16.2632 TIMING: 41957500 CPU: 31678.8, 0.00961348/step Wall: 31678.8, 0.00961348/step, 21.4768 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41957500 1943.0693 10476.9653 6927.4267 85.7273 -81589.6395 723.1057 0.0000 0.0000 24246.5265 -37186.8187 308.1280 -61433.3452 -37020.7607 310.0616 36.6022 53.3405 350327.1452 1.1252 1.2791 LDB: ============= START OF LOAD BALANCING ============== 31682.9 LDB: ============== END OF LOAD BALANCING =============== 31682.9 LDB: =============== DONE WITH MIGRATION ================ 31682.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31683.3 LDB: Largest compute 2466 load 0.043949 is 13.4% of average load 0.328523 LDB: Average compute 0.012449 is 3.8% of average load 0.328523 LDB: TIME 31683.3 LOAD: AVG 0.328523 MAX 0.350944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31683.3 LOAD: AVG 0.328523 MAX 0.350944 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31683.3 LOAD: AVG 0.328523 MAX 0.347798 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31683.3 LDB: =============== DONE WITH MIGRATION ================ 31683.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41958000 412.899 -49.6307 127.308 -49.6307 46.2496 -29.2307 127.308 -29.2307 95.3371 GPRESSURE: 41958000 441.278 -267.45 11.1853 -233.586 -113.468 -0.9803 446.819 -35.7077 218.79 PRESSAVG: 41958000 40.6217 -26.2509 31.4134 -26.2509 -35.5655 -111.929 31.4134 -111.929 0.689074 GPRESSAVG: 41958000 41.1486 -28.5839 30.5728 -27.4588 -33.741 -112.883 32.6086 -111.186 1.17975 TIMING: 41958000 CPU: 31683.6, 0.00956942/step Wall: 31683.6, 0.00956942/step, 21.377 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41958000 1912.6561 10456.0963 6866.3471 82.5261 -81405.8464 643.1203 0.0000 0.0000 24287.2103 -37157.8902 308.6450 -61445.1005 -36990.4522 309.3028 184.8284 182.2000 350073.6109 1.9151 2.8624 PRESSURE: 41958500 -29.3004 269.953 291.907 269.953 293.153 -208.438 291.907 -208.438 166.459 GPRESSURE: 41958500 -104.412 283.963 102.664 273.232 428.875 -227.562 233.876 -345.936 133.629 PRESSAVG: 41958500 6.5172 30.8961 -0.794244 30.8961 -0.662226 -26.1217 -0.794244 -26.1217 10.2239 GPRESSAVG: 41958500 6.58736 31.4428 -2.60466 32.1279 -2.15778 -27.9075 -3.57406 -26.9255 10.9483 TIMING: 41958500 CPU: 31688.4, 0.00958984/step Wall: 31688.4, 0.00958984/step, 21.4213 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41958500 1903.0100 10599.8033 6890.5580 89.8678 -81682.9737 692.7874 0.0000 0.0000 24597.1564 -36909.7909 312.5839 -61506.9473 -36731.7193 310.6289 143.4373 152.6975 349670.8865 5.3596 5.1260 PRESSURE: 41959000 -301.728 -10.037 -342.876 -10.037 -681.552 -354.221 -342.876 -354.221 -448.713 GPRESSURE: 41959000 -252.359 -46.3119 -398.281 -160.809 -655.299 -272.146 -83.8346 -345.421 -447.832 PRESSAVG: 41959000 10.3431 -19.5338 26.6656 -19.5338 26.3291 -17.4114 26.6656 -17.4114 -6.36598 GPRESSAVG: 41959000 10.3222 -18.2409 26.8399 -18.7444 25.6076 -17.4735 24.5089 -15.2092 -5.29548 TIMING: 41959000 CPU: 31693.1, 0.00958774/step Wall: 31693.1, 0.00958774/step, 21.4153 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41959000 1922.0443 10440.0640 6992.5138 97.2082 -81411.9909 609.6143 0.0000 0.0000 24461.6686 -36888.8777 310.8621 -61350.5463 -36718.9566 312.0257 -477.3311 -451.8298 351408.9689 10.1021 10.2115 LDB: ============= START OF LOAD BALANCING ============== 31698.2 LDB: ============== END OF LOAD BALANCING =============== 31698.2 LDB: =============== DONE WITH MIGRATION ================ 31698.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31698.6 LDB: Largest compute 78 load 0.046194 is 14.0% of average load 0.330020 LDB: Average compute 0.012431 is 3.8% of average load 0.330020 LDB: TIME 31698.6 LOAD: AVG 0.33002 MAX 0.354915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31698.6 LOAD: AVG 0.33002 MAX 0.354915 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31698.6 LOAD: AVG 0.33002 MAX 0.349631 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31698.6 LDB: =============== DONE WITH MIGRATION ================ 31698.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41959500 -415.691 -172.038 -55.0421 -172.038 209.329 382.035 -55.0421 382.035 217.147 GPRESSURE: 41959500 -414.153 -259.212 -129.635 -160.449 246.364 220.288 -52.0059 274.899 189.659 PRESSAVG: 41959500 -29.1326 -3.87108 -19.955 -3.87108 16.3671 1.2406 -19.955 1.2406 10.2194 GPRESSAVG: 41959500 -32.8207 -4.43269 -20.6537 -2.88378 16.0346 3.57571 -19.0364 -0.903056 11.2325 TIMING: 41959500 CPU: 31698, 0.00962813/step Wall: 31698, 0.00962813/step, 21.5042 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41959500 1908.4757 10361.0011 6841.7916 84.8864 -81672.2671 679.7947 0.0000 0.0000 24559.3797 -37236.9380 312.1038 -61796.3177 -37048.9965 310.0405 3.5948 7.2901 350578.3076 -0.8487 -1.8512 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 19.888 226.685 -254.593 226.685 -190.703 -211.376 -254.593 -211.376 80.5112 GPRESSURE: 41960000 -80.9684 170.73 -265.978 396.461 42.9741 -138.853 -347.207 -103.453 112.64 PRESSAVG: 41960000 -19.7952 -16.449 8.20558 -16.449 8.64418 -7.99175 8.20558 -7.99175 50.5295 GPRESSAVG: 41960000 -19.5134 -16.0371 9.4053 -15.3744 8.45499 -10.4442 8.25506 -8.76796 48.6081 TIMING: 41960000 CPU: 31702.8, 0.00970999/step Wall: 31702.8, 0.00970999/step, 21.6856 hours remaining, 3932.648438 MB of memory 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 1936.7913 10435.5217 6829.4069 86.5957 -81443.6238 536.5112 0.0000 0.0000 24479.2283 -37139.5688 311.0852 -61618.7971 -36964.1223 309.8277 -30.1013 24.8818 351228.9825 13.1262 12.5166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41960000 PRESSURE: 41960500 276.821 69.645 -197.841 69.645 236.709 -37.4091 -197.841 -37.4091 -295.97 GPRESSURE: 41960500 250.286 14.275 -196.307 146.121 385.805 6.97494 -290.695 -33.762 -322.409 PRESSAVG: 41960500 -20.5968 15.5751 19.9266 15.5751 0.428791 -19.8111 19.9266 -19.8111 2.27891 GPRESSAVG: 41960500 -20.3964 14.3337 18.0947 15.6821 -0.279214 -20.5028 20.812 -19.1644 1.80356 TIMING: 41960500 CPU: 31707.6, 0.00959324/step Wall: 31707.6, 0.00959324/step, 21.4236 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41960500 1915.5747 10373.6203 6844.0133 81.7252 -81632.4113 651.9763 0.0000 0.0000 24405.4812 -37360.0202 310.1480 -61765.5014 -37183.6308 309.0309 72.5199 104.5607 350535.4583 -5.9630 -6.2907 LDB: ============= START OF LOAD BALANCING ============== 31713.7 LDB: ============== END OF LOAD BALANCING =============== 31713.7 LDB: =============== DONE WITH MIGRATION ================ 31713.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31714 LDB: Largest compute 2560 load 0.044131 is 13.4% of average load 0.329863 LDB: Average compute 0.012460 is 3.8% of average load 0.329863 LDB: TIME 31714 LOAD: AVG 0.329863 MAX 0.368821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31714 LOAD: AVG 0.329863 MAX 0.368821 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31714 LOAD: AVG 0.329863 MAX 0.347143 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31714.1 LDB: =============== DONE WITH MIGRATION ================ 31714.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41961000 327.508 136.628 72.303 136.628 2.13891 291.772 72.303 291.772 96.3501 GPRESSURE: 41961000 294.027 20.6357 304.423 55.1062 149.642 274.868 -23.6733 240.874 80.3198 PRESSAVG: 41961000 34.1769 41.13 -4.06955 41.13 -31.8631 -43.1029 -4.06955 -43.1029 -1.66774 GPRESSAVG: 41961000 32.8093 40.1933 -2.31411 41.0542 -31.1198 -43.4082 -4.14315 -40.3325 -0.960767 TIMING: 41961000 CPU: 31712.5, 0.00967035/step Wall: 31712.5, 0.00967035/step, 21.5944 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41961000 1898.0328 10436.5754 6879.0350 83.6020 -81779.7040 809.7382 0.0000 0.0000 24512.5580 -37160.1627 311.5088 -61672.7207 -36979.9200 309.1143 141.9990 174.6627 350231.7491 0.2154 0.2429 PRESSURE: 41961500 145.166 -226.892 -14.6955 -226.892 347.617 -261.636 -14.6955 -261.636 432.006 GPRESSURE: 41961500 41.2197 -246.921 29.9823 -312.896 475.816 -180.237 101.205 -431.768 549.825 PRESSAVG: 41961500 -31.2421 -23.4509 -35.1854 -23.4509 14.369 108.578 -35.1854 108.578 -10.3958 GPRESSAVG: 41961500 -30.1876 -23.3422 -36.1641 -22.8278 14.424 108.398 -35.7991 105.78 -11.8021 TIMING: 41961500 CPU: 31717.3, 0.00967674/step Wall: 31717.3, 0.00967673/step, 21.6073 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41961500 1888.1595 10296.7787 6948.5194 83.2103 -81904.1863 881.4572 0.0000 0.0000 24369.1595 -37436.9017 309.6865 -61806.0612 -37260.5497 309.1887 308.2632 355.6203 348800.7241 -9.0896 -9.1886 PRESSURE: 41962000 205.554 -31.4533 -586.527 -31.4533 105.618 83.0879 -586.527 83.0879 668.429 GPRESSURE: 41962000 180.986 -22.5144 -540.314 159.226 116.572 105.381 -566.137 76.6983 694.43 PRESSAVG: 41962000 -13.1798 11.8309 -11.813 11.8309 -30.1992 56.1125 -11.813 56.1125 -24.2377 GPRESSAVG: 41962000 -14.0146 12.7637 -10.8587 13.2856 -30.3355 56.1569 -9.8535 57.1995 -24.5375 TIMING: 41962000 CPU: 31722.1, 0.00963887/step Wall: 31722.1, 0.00963888/step, 21.5215 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41962000 1879.3791 10455.8427 6911.7231 81.1824 -82088.6750 744.4672 0.0000 0.0000 24471.7089 -37544.3715 310.9897 -62016.0804 -37365.0568 309.0709 326.5338 330.6629 349274.1675 -22.5389 -22.9625 PRESSURE: 41962500 439.703 -250.204 -20.4128 -250.204 115.498 -203.209 -20.4128 -203.209 281.959 GPRESSURE: 41962500 616.786 -372.678 89.8167 -250.168 -135.78 -207.008 -124.643 -360.239 322.027 PRESSAVG: 41962500 83.8328 -38.3392 -3.51226 -38.3392 -48.2077 21.9124 -3.51226 21.9124 40.4498 GPRESSAVG: 41962500 83.7641 -36.8396 -3.68772 -39.0129 -48.3385 22.9057 -4.56709 19.5014 41.6524 TIMING: 41962500 CPU: 31727, 0.00972229/step Wall: 31727, 0.00972229/step, 21.7064 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41962500 1911.9188 10532.3702 6935.1337 85.8115 -81731.0362 757.2720 0.0000 0.0000 24441.3506 -37067.1794 310.6039 -61508.5300 -36893.4215 310.1209 279.0531 267.6779 350951.6307 25.3583 25.6927 LDB: ============= START OF LOAD BALANCING ============== 31729.2 LDB: ============== END OF LOAD BALANCING =============== 31729.2 LDB: =============== DONE WITH MIGRATION ================ 31729.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31729.5 LDB: Largest compute 2560 load 0.042368 is 12.9% of average load 0.328788 LDB: Average compute 0.012442 is 3.8% of average load 0.328788 LDB: TIME 31729.5 LOAD: AVG 0.328788 MAX 0.356606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31729.6 LOAD: AVG 0.328788 MAX 0.356606 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31729.6 LOAD: AVG 0.328788 MAX 0.348348 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31729.6 LDB: =============== DONE WITH MIGRATION ================ 31729.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41963000 -215.709 81.6973 -148.613 81.6973 -114.757 256.967 -148.613 256.967 -206.17 GPRESSURE: 41963000 -277.634 186.084 47.4813 34.6 -63.7667 415.67 -150.847 308.191 -175.674 PRESSAVG: 41963000 32.6949 20.4012 -13.4771 20.4012 -30.6314 -13.3013 -13.4771 -13.3013 16.4883 GPRESSAVG: 41963000 30.9914 23.1907 -13.5784 18.3782 -29.2336 -12.6612 -12.198 -13.0562 18.2298 TIMING: 41963000 CPU: 31731.8, 0.00968858/step Wall: 31731.8, 0.00968858/step, 21.6298 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41963000 1923.5699 10376.6240 6959.3103 95.7417 -81561.8432 615.4612 0.0000 0.0000 24534.8935 -37056.2425 311.7926 -61591.1361 -36879.8923 310.3447 -178.8789 -172.3583 350939.9437 6.1839 6.6625 PRESSURE: 41963500 102.839 432.112 220.21 432.112 614.124 101.232 220.21 101.232 389.136 GPRESSURE: 41963500 227.419 141.744 110.337 405.602 570.669 -10.9389 166.401 202.076 357.422 PRESSAVG: 41963500 98.7101 2.93192 22.3695 2.93192 -43.1644 36.507 22.3695 36.507 -6.32953 GPRESSAVG: 41963500 97.5735 1.42725 23.4337 3.63732 -41.8516 35.8036 21.22 34.8349 -4.62001 TIMING: 41963500 CPU: 31736.6, 0.00963178/step Wall: 31736.6, 0.00963178/step, 21.5016 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41963500 1881.2243 10434.7269 6902.9181 86.3916 -81551.2178 759.9286 0.0000 0.0000 24412.4252 -37073.6032 310.2363 -61486.0284 -36895.0417 310.6882 368.6997 385.1698 349650.2600 16.4054 17.0340 PRESSURE: 41964000 -350.463 31.8061 -191.516 31.8061 -597.57 -23.9673 -191.516 -23.9673 -588.325 GPRESSURE: 41964000 -329.724 -91.5034 -235.271 -38.4478 -587.815 -90.9751 -116.351 -157.234 -509.657 PRESSAVG: 41964000 6.13316 -69.1073 -26.2143 -69.1073 -7.85993 0.500515 -26.2143 0.500515 -25.3829 GPRESSAVG: 41964000 6.43967 -71.4073 -26.5439 -67.9369 -7.9359 0.204545 -25.071 -0.198514 -25.9005 TIMING: 41964000 CPU: 31741.4, 0.00962095/step Wall: 31741.4, 0.00962095/step, 21.4761 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41964000 1884.0804 10560.5951 6956.7947 96.9111 -81506.1616 587.5490 0.0000 0.0000 24512.6452 -36907.5861 311.5099 -61420.2313 -36732.6118 310.2153 -512.1193 -475.7321 351333.0803 -9.0365 -9.1323 LDB: ============= START OF LOAD BALANCING ============== 31744.6 LDB: ============== END OF LOAD BALANCING =============== 31744.6 LDB: =============== DONE WITH MIGRATION ================ 31744.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31745 LDB: Largest compute 2560 load 0.042312 is 12.8% of average load 0.330181 LDB: Average compute 0.012441 is 3.8% of average load 0.330181 LDB: TIME 31745 LOAD: AVG 0.330181 MAX 0.354986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31745 LOAD: AVG 0.330181 MAX 0.354986 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31745 LOAD: AVG 0.330181 MAX 0.348119 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31745 LDB: =============== DONE WITH MIGRATION ================ 31745 Info: useSync: 1 useProxySync: 0 PRESSURE: 41964500 361.811 -109.097 -106.932 -109.097 67.9226 29.0752 -106.932 29.0752 179.729 GPRESSURE: 41964500 297.844 -39.2203 -43.7323 -131.401 186.67 -103.047 -5.53028 -14.498 163.489 PRESSAVG: 41964500 44.3113 -24.9553 -2.85147 -24.9553 -32.1617 -33.0892 -2.85147 -33.0892 -14.1531 GPRESSAVG: 41964500 45.7788 -22.4955 -3.78763 -28.3861 -32.2341 -31.1788 -1.07731 -34.375 -15.3455 TIMING: 41964500 CPU: 31746.2, 0.00957354/step Wall: 31746.2, 0.00957354/step, 21.3689 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41964500 1897.7794 10532.7664 6888.2069 80.3866 -81619.2970 787.5535 0.0000 0.0000 24186.8053 -37245.7988 307.3691 -61432.6041 -37064.7284 310.0181 203.1539 216.0010 350112.6676 -0.6678 -0.6003 PRESSURE: 41965000 73.2133 -117.011 216.107 -117.011 -211.411 148.638 216.107 148.638 538.947 GPRESSURE: 41965000 155.809 -7.55477 185.005 -106.917 -162.039 141.248 132.575 74.8457 416.913 PRESSAVG: 41965000 12.8485 -67.466 -11.0975 -67.466 -43.4108 -21.0295 -11.0975 -21.0295 -12.6611 GPRESSAVG: 41965000 12.462 -66.2951 -9.18652 -70.1326 -44.9881 -21.4212 -11.9841 -17.7033 -13.3637 TIMING: 41965000 CPU: 31751, 0.00961703/step Wall: 31751, 0.00961703/step, 21.4647 hours remaining, 3932.648438 MB of memory 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 1928.1421 10318.8610 6859.1736 101.6522 -81340.5949 655.5177 0.0000 0.0000 24387.4873 -37089.7610 309.9194 -61477.2483 -36909.7617 309.0178 133.5832 136.8942 349993.7323 -14.4078 -15.2966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41965000 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: 41965500 -22.5595 439.613 91.7806 439.613 349.15 -283.224 91.7806 -283.224 607.574 GPRESSURE: 41965500 66.5186 483.754 186.533 361.346 290.816 -221.312 77.4281 -22.349 611.297 PRESSAVG: 41965500 -2.33853 -46.9679 19.8562 -46.9679 26.6934 -3.78573 19.8562 -3.78573 10.2842 GPRESSAVG: 41965500 -1.75599 -47.3902 18.8374 -48.1156 26.1914 -4.26648 20.0702 -4.83248 9.82631 TIMING: 41965500 CPU: 31755.9, 0.00966241/step Wall: 31755.9, 0.00966241/step, 21.5646 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41965500 1917.5210 10396.1042 6878.6505 90.5121 -81398.2070 597.4751 0.0000 0.0000 24513.0440 -37004.9000 311.5150 -61517.9440 -36819.9388 310.4347 311.3885 322.8772 348433.9730 11.5464 11.4206 LDB: ============= START OF LOAD BALANCING ============== 31760 LDB: ============== END OF LOAD BALANCING =============== 31760 LDB: =============== DONE WITH MIGRATION ================ 31760 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31760.4 LDB: Largest compute 78 load 0.044118 is 13.4% of average load 0.330264 LDB: Average compute 0.012498 is 3.8% of average load 0.330264 LDB: TIME 31760.4 LOAD: AVG 0.330264 MAX 0.356984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31760.4 LOAD: AVG 0.330264 MAX 0.356984 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31760.4 LOAD: AVG 0.330264 MAX 0.349612 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31760.4 LDB: =============== DONE WITH MIGRATION ================ 31760.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41966000 -394.199 95.1892 -482.229 95.1892 -135.873 36.8469 -482.229 36.8469 -236.865 GPRESSURE: 41966000 -442.865 69.1692 -502.823 308.576 -10.6761 132.613 -473.134 202.99 -175.037 PRESSAVG: 41966000 32.7646 -37.5562 -29.4666 -37.5562 -29.1681 58.2425 -29.4666 58.2425 36.4559 GPRESSAVG: 41966000 33.1702 -37.3217 -28.8176 -36.3809 -27.33 59.4963 -31.4102 56.4265 36.6711 TIMING: 41966000 CPU: 31760.7, 0.00965259/step Wall: 31760.7, 0.00965259/step, 21.5414 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41966000 1900.6302 10387.9119 6877.4026 86.2022 -81358.8644 524.5673 0.0000 0.0000 24532.0264 -37050.1238 311.7562 -61582.1502 -36871.3903 310.6003 -255.6457 -209.5260 350432.7958 13.3508 14.1704 PRESSURE: 41966500 -27.7634 -149.862 -36.8178 -149.862 -46.1462 35.0014 -36.8178 35.0014 652.056 GPRESSURE: 41966500 -63.081 -32.6026 -66.9002 -199.408 109.956 14.8097 -89.3995 -268.438 603.249 PRESSAVG: 41966500 -49.459 7.57141 10.2753 7.57141 -17.7092 8.16476 10.2753 8.16476 -2.39464 GPRESSAVG: 41966500 -46.621 7.7005 9.43965 10.1373 -17.4101 8.05904 11.4837 6.99643 -2.78296 TIMING: 41966500 CPU: 31765.5, 0.00970403/step Wall: 31765.5, 0.00970403/step, 21.6548 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41966500 1903.0137 10391.3157 6882.5164 94.4168 -81307.1864 520.8735 0.0000 0.0000 24399.7051 -37115.3452 310.0746 -61515.0503 -36929.2037 310.3274 192.7155 216.7078 350206.8032 -23.1876 -22.2713 PRESSURE: 41967000 510.493 -17.557 175.23 -17.557 234.018 383.874 175.23 383.874 134.31 GPRESSURE: 41967000 558.583 56.9212 39.7997 -31.8083 473.23 465.879 -55.6272 379.871 -15.4182 PRESSAVG: 41967000 -38.1516 -21.2327 15.4553 -21.2327 9.20788 43.1653 15.4553 43.1653 21.0588 GPRESSAVG: 41967000 -38.6731 -20.6036 16.202 -22.4756 8.95682 42.7831 14.55 45.3442 20.8516 TIMING: 41967000 CPU: 31770.4, 0.00970916/step Wall: 31770.4, 0.00970916/step, 21.6649 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41967000 1857.2935 10458.8893 6893.9779 89.9711 -81649.8151 741.3616 0.0000 0.0000 24469.5528 -37138.7689 310.9623 -61608.3216 -36960.5877 310.1146 292.9402 338.7986 349929.1504 -2.6283 -2.9549 LDB: ============= START OF LOAD BALANCING ============== 31775.5 LDB: ============== END OF LOAD BALANCING =============== 31775.5 LDB: =============== DONE WITH MIGRATION ================ 31775.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31775.9 LDB: Largest compute 78 load 0.042578 is 12.9% of average load 0.330367 LDB: Average compute 0.012448 is 3.8% of average load 0.330367 LDB: TIME 31775.9 LOAD: AVG 0.330367 MAX 0.355353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31775.9 LOAD: AVG 0.330367 MAX 0.355353 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31775.9 LOAD: AVG 0.330367 MAX 0.348493 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31775.9 LDB: =============== DONE WITH MIGRATION ================ 31775.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41967500 167.933 -286.706 366.305 -286.706 775.582 112.235 366.305 112.235 774.411 GPRESSURE: 41967500 140.693 -209.648 244.889 -362.427 834.728 179.446 185.817 -15.153 776.724 PRESSAVG: 41967500 -41.4029 -22.5214 30.4632 -22.5214 21.8126 26.6237 30.4632 26.6237 -27.7511 GPRESSAVG: 41967500 -39.9142 -24.3253 29.248 -21.2152 22.3393 24.7331 33.1726 24.8263 -25.7155 TIMING: 41967500 CPU: 31775.3, 0.00972708/step Wall: 31775.3, 0.00972707/step, 21.7035 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41967500 1839.9802 10381.9430 6961.5797 73.5706 -81525.8944 817.8750 0.0000 0.0000 24551.4571 -36899.4889 312.0031 -61450.9459 -36717.2214 310.2093 572.6419 584.0486 349930.9386 -15.7805 -14.4302 PRESSURE: 41968000 -251.139 -38.0953 88.6242 -38.0953 -76.6476 361.552 88.6242 361.552 -451.813 GPRESSURE: 41968000 -52.5447 53.1383 32.227 -62.0633 -70.8397 395.514 89.4818 336.688 -585.585 PRESSAVG: 41968000 22.6111 -29.2886 -17.3333 -29.2886 43.1667 -13.992 -17.3333 -13.992 12.0651 GPRESSAVG: 41968000 23.3662 -27.5102 -17.3205 -29.0496 42.9976 -13.758 -19.2263 -14.3002 13.0961 TIMING: 41968000 CPU: 31780.1, 0.00968465/step Wall: 31780.1, 0.00968465/step, 21.6075 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41968000 1892.4949 10418.9730 6878.7870 91.0387 -81030.4380 413.7219 0.0000 0.0000 24521.2710 -36814.1514 311.6195 -61335.4225 -36631.7917 311.4527 -259.8666 -236.3232 350072.7523 25.9477 26.4866 PRESSURE: 41968500 -140.711 75.1253 111.354 75.1253 -225.091 33.764 111.354 33.764 42.691 GPRESSURE: 41968500 -149.72 90.189 162.405 18.044 -102.799 43.3139 220.867 13.6929 21.7428 PRESSAVG: 41968500 -37.4338 24.7885 8.49487 24.7885 7.59053 26.9367 8.49487 26.9367 33.7434 GPRESSAVG: 41968500 -36.1143 24.8884 8.66971 25.6888 6.58578 28.484 11.4579 27.8154 33.9808 TIMING: 41968500 CPU: 31784.9, 0.00967249/step Wall: 31784.9, 0.00967249/step, 21.5791 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41968500 1859.2645 10465.5882 6859.3584 92.4045 -81266.2501 591.4038 0.0000 0.0000 24344.0333 -37054.1975 309.3671 -61398.2308 -36882.7842 310.9062 -107.7035 -76.9254 350370.7108 1.3001 1.4841 LDB: ============= START OF LOAD BALANCING ============== 31791 LDB: ============== END OF LOAD BALANCING =============== 31791 LDB: =============== DONE WITH MIGRATION ================ 31791 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31791.4 LDB: Largest compute 112 load 0.044014 is 13.3% of average load 0.330928 LDB: Average compute 0.012450 is 3.8% of average load 0.330928 LDB: TIME 31791.4 LOAD: AVG 0.330928 MAX 0.354597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31791.4 LOAD: AVG 0.330928 MAX 0.354597 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31791.4 LOAD: AVG 0.330928 MAX 0.349538 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31791.4 LDB: =============== DONE WITH MIGRATION ================ 31791.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41969000 53.0059 -188.514 -68.2879 -188.514 -180.112 124.498 -68.2879 124.498 67.0383 GPRESSURE: 41969000 -38.4186 -174.888 -105.328 -144.247 -128.082 316.923 58.8249 108.165 167.361 PRESSAVG: 41969000 -56.9101 -49.1838 -5.94302 -49.1838 53.9103 -63.686 -5.94302 -63.686 -22.8375 GPRESSAVG: 41969000 -56.7072 -49.3959 -7.07979 -49.2992 53.6078 -63.5155 -7.93813 -61.019 -21.8093 TIMING: 41969000 CPU: 31789.8, 0.00965521/step Wall: 31789.8, 0.00965521/step, 21.5392 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41969000 1930.9717 10299.6256 6913.5745 96.0597 -81303.4101 561.6857 0.0000 0.0000 24379.9733 -37121.5197 309.8239 -61501.4930 -36940.8678 310.1564 -20.0225 0.2870 350303.6500 -8.6124 -8.3029 PRESSURE: 41969500 298.213 134.799 134.16 134.799 424.953 -33.3662 134.16 -33.3662 -444.453 GPRESSURE: 41969500 207.714 -27.777 22.7346 152.943 382.867 127.624 206.126 -32.8501 -329.891 PRESSAVG: 41969500 -46.9287 -67.5057 21.0015 -67.5057 101.841 -48.8948 21.0015 -48.8948 47.0648 GPRESSAVG: 41969500 -47.5337 -65.6314 21.8809 -66.6572 102.211 -47.4936 19.9751 -48.9478 45.3352 TIMING: 41969500 CPU: 31794.6, 0.00963649/step Wall: 31794.6, 0.00963649/step, 21.4961 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41969500 1890.1412 10393.4278 6931.4611 80.7040 -81719.8693 933.9675 0.0000 0.0000 24424.7581 -37065.4095 310.3930 -61490.1676 -36879.3586 309.6141 92.9041 86.8969 351473.8112 33.9925 33.3375 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 229.866 90.2007 303.412 90.2007 125.059 -96.7418 303.412 -96.7418 356.441 GPRESSURE: 41970000 114.946 170.891 317.118 77.7885 145.161 100.871 226.453 -49.2792 506.261 PRESSAVG: 41970000 12.5543 -59.9431 -10.8247 -59.9431 -20.942 -8.14006 -10.8247 -8.14006 3.85383 GPRESSAVG: 41970000 10.9832 -58.6617 -10.2852 -60.474 -21.5991 -7.51686 -11.2493 -8.35634 4.86778 TIMING: 41970000 CPU: 31799.5, 0.00984579/step Wall: 31799.5, 0.00984579/step, 21.9616 hours remaining, 3932.648438 MB of memory 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 1900.7933 10524.6574 6943.3397 92.3998 -81077.1875 503.9758 0.0000 0.0000 24337.3641 -36774.6574 309.2824 -61112.0214 -36599.5185 310.8063 237.1218 255.4560 351614.7461 -1.5113 -1.9161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41970000 PRESSURE: 41970500 -191.248 -339.287 103.98 -339.287 -430.377 -33.2519 103.98 -33.2519 6.5061 GPRESSURE: 41970500 -170.513 -406.234 288.216 -262.527 -403.581 86.3856 -4.81226 -22.013 3.14192 PRESSAVG: 41970500 -22.0317 -34.6235 -50.1204 -34.6235 27.9476 43.5818 -50.1204 43.5818 18.2393 GPRESSAVG: 41970500 -23.8529 -36.6669 -50.8374 -31.7383 27.4138 45.967 -50.1574 45.2935 18.2597 TIMING: 41970500 CPU: 31804.4, 0.00968922/step Wall: 31804.4, 0.00968922/step, 21.611 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41970500 1956.6003 10494.3078 6957.2908 81.0350 -81561.7673 630.0846 0.0000 0.0000 24404.5790 -37037.8698 310.1366 -61442.4487 -36858.7262 310.9064 -205.0397 -190.3173 349513.9463 8.0517 7.2735 LDB: ============= START OF LOAD BALANCING ============== 31806.5 LDB: ============== END OF LOAD BALANCING =============== 31806.5 LDB: =============== DONE WITH MIGRATION ================ 31806.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31806.9 LDB: Largest compute 2560 load 0.044239 is 13.4% of average load 0.328962 LDB: Average compute 0.012459 is 3.8% of average load 0.328962 LDB: TIME 31806.9 LOAD: AVG 0.328962 MAX 0.364507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31806.9 LOAD: AVG 0.328962 MAX 0.364507 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31806.9 LOAD: AVG 0.328962 MAX 0.348483 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31806.9 LDB: =============== DONE WITH MIGRATION ================ 31806.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41971000 -48.7669 -147.151 -24.4813 -147.151 82.0082 -415.552 -24.4813 -415.552 -58.0117 GPRESSURE: 41971000 -71.5735 -199.175 128.451 -140.574 236.458 -322.815 -239.447 -402.724 -141.289 PRESSAVG: 41971000 -32.7237 -23.5294 -40.7631 -23.5294 -41.3386 -46.9436 -40.7631 -46.9436 -4.22884 GPRESSAVG: 41971000 -34.0164 -23.0951 -40.4994 -24.4907 -39.1973 -49.3586 -39.3572 -48.3316 -2.59266 TIMING: 41971000 CPU: 31809.2, 0.00966442/step Wall: 31809.2, 0.00966442/step, 21.5543 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41971000 1888.3935 10466.2946 6898.4673 88.6458 -81649.9150 885.5577 0.0000 0.0000 24403.9847 -37018.5713 310.1290 -61422.5560 -36845.9133 309.8998 -8.2568 7.8653 351540.0339 -26.0970 -25.2688 PRESSURE: 41971500 -793.06 -234.377 -213.848 -234.377 -617.942 -230.209 -213.848 -230.209 -348.786 GPRESSURE: 41971500 -685.671 -204.231 -190.112 26.3983 -748.347 -227.103 -58.3303 -364.321 -217.024 PRESSAVG: 41971500 14.3936 9.70265 3.99111 9.70265 -32.4197 -7.29484 3.99111 -7.29484 -12.4024 GPRESSAVG: 41971500 14.5442 9.61419 4.26694 12.7369 -33.033 -8.34111 5.08328 -7.1197 -13.0368 TIMING: 41971500 CPU: 31814, 0.00964344/step Wall: 31814, 0.00964345/step, 21.5062 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41971500 1870.6929 10392.4544 6916.5802 106.0140 -81360.4297 509.8629 0.0000 0.0000 24373.1898 -37191.6355 309.7377 -61564.8253 -37012.6509 309.8453 -586.5959 -550.3474 351370.3979 -10.1428 -10.5086 PRESSURE: 41972000 -434.697 -41.4474 393.692 -41.4474 632.542 -50.8464 393.692 -50.8464 51.5833 GPRESSURE: 41972000 -378.724 71.8036 303.943 14.7821 584.855 -167.309 356.047 -142.34 97.2716 PRESSAVG: 41972000 -12.3644 -12.6879 6.54306 -12.6879 -47.7127 -15.1415 6.54306 -15.1415 -4.5095 GPRESSAVG: 41972000 -11.5837 -10.2481 6.07182 -13.2915 -48.8547 -14.9084 7.34538 -17.8859 -6.41912 TIMING: 41972000 CPU: 31818.8, 0.00966544/step Wall: 31818.8, 0.00966544/step, 21.5539 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41972000 1859.9942 10356.6610 6954.9729 87.6780 -81334.3191 642.2667 0.0000 0.0000 24284.6912 -37148.0551 308.6130 -61432.7463 -36977.1469 309.6458 83.1431 101.1344 351644.9797 -21.5289 -22.2858 LDB: ============= START OF LOAD BALANCING ============== 31822 LDB: ============== END OF LOAD BALANCING =============== 31822 LDB: =============== DONE WITH MIGRATION ================ 31822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31822.4 LDB: Largest compute 78 load 0.042403 is 12.9% of average load 0.328696 LDB: Average compute 0.012392 is 3.8% of average load 0.328696 LDB: TIME 31822.4 LOAD: AVG 0.328696 MAX 0.357912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31822.4 LOAD: AVG 0.328696 MAX 0.357912 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31822.4 LOAD: AVG 0.328696 MAX 0.346883 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31822.4 LDB: =============== DONE WITH MIGRATION ================ 31822.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41972500 -944.874 -437.351 189.312 -437.351 -695.969 -138.036 189.312 -138.036 249.109 GPRESSURE: 41972500 -1062.6 -284.027 242.428 -387.42 -561.648 -162.752 285.455 -337.071 237.609 PRESSAVG: 41972500 -89.1465 -37.2499 -25.2919 -37.2499 57.6771 -33.3542 -25.2919 -33.3542 4.36057 GPRESSAVG: 41972500 -90.1568 -37.3394 -23.6079 -38.0712 57.7885 -34.3467 -24.9142 -33.3812 5.51555 TIMING: 41972500 CPU: 31823.7, 0.00964728/step Wall: 31823.7, 0.00964728/step, 21.5121 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41972500 1947.5523 10225.0864 6929.1574 100.0004 -81172.7599 609.2472 0.0000 0.0000 24429.0945 -36932.6218 310.4481 -61361.7164 -36750.3427 310.3177 -463.9109 -462.2139 352100.5228 -9.0363 -8.9509 PRESSURE: 41973000 279.071 159.776 263.797 159.776 466.025 91.6742 263.797 91.6742 99.2983 GPRESSURE: 41973000 175.96 60.0427 179.105 220.006 574.296 178.751 105.165 94.488 138.811 PRESSAVG: 41973000 28.3315 -13.7858 29.8813 -13.7858 -45.5223 23.9607 29.8813 23.9607 -9.51894 GPRESSAVG: 41973000 28.7332 -13.3204 27.3671 -13.6533 -47.5259 23.7915 29.3498 24.2671 -8.39943 TIMING: 41973000 CPU: 31828.5, 0.0096858/step Wall: 31828.5, 0.0096858/step, 21.5966 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41973000 1922.4253 10453.1865 6903.7024 97.5963 -81867.8424 1046.9454 0.0000 0.0000 24410.3294 -37033.6572 310.2096 -61443.9866 -36861.3226 310.1278 281.4646 296.3557 350276.6316 -8.9033 -9.0640 PRESSURE: 41973500 -173.982 -129.835 -184.079 -129.835 201.959 -122.887 -184.079 -122.887 -107.267 GPRESSURE: 41973500 -59.7086 32.4028 -307.844 -140.605 133.906 18.9949 -155.168 -159.141 -93.6044 PRESSAVG: 41973500 -39.4735 54.3803 12.8407 54.3803 31.1717 41.1878 12.8407 41.1878 31.5116 GPRESSAVG: 41973500 -37.2228 53.6727 12.2848 54.1575 29.8913 43.2687 13.5673 42.4052 30.8894 TIMING: 41973500 CPU: 31833.3, 0.00965872/step Wall: 31833.3, 0.00965872/step, 21.5349 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41973500 1909.6814 10471.2023 6936.9257 75.4475 -81702.7358 819.9926 0.0000 0.0000 24375.9729 -37113.5134 309.7730 -61489.4863 -36931.7995 309.2886 -26.4297 -6.4691 349300.3418 7.7366 7.8526 LDB: ============= START OF LOAD BALANCING ============== 31837.5 LDB: ============== END OF LOAD BALANCING =============== 31837.5 LDB: =============== DONE WITH MIGRATION ================ 31837.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31837.8 LDB: Largest compute 1002 load 0.040761 is 12.3% of average load 0.330166 LDB: Average compute 0.012457 is 3.8% of average load 0.330166 LDB: TIME 31837.8 LOAD: AVG 0.330166 MAX 0.356703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.65 MB LDB: TIME 31837.8 LOAD: AVG 0.330166 MAX 0.356703 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: TIME 31837.9 LOAD: AVG 0.330166 MAX 0.349779 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.65 MB LDB: ============== END OF LOAD BALANCING =============== 31837.9 LDB: =============== DONE WITH MIGRATION ================ 31837.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41974000 -405.46 -172.299 11.6274 -172.299 -716.756 424.018 11.6274 424.018 -643.932 GPRESSURE: 41974000 -346.716 -203.291 122.46 -102.58 -652.941 446.105 -40.7704 255.108 -671.48 PRESSAVG: 41974000 -0.862773 -49.6435 -33.4249 -49.6435 39.6285 29.6409 -33.4249 29.6409 -13.4002 GPRESSAVG: 41974000 -0.707899 -49.8398 -36.1347 -47.6554 39.9865 28.6736 -31.7608 29.6241 -12.8724 TIMING: 41974000 CPU: 31838.2, 0.00969775/step Wall: 31838.2, 0.00969775/step, 21.6206 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41974000 1916.2445 10472.3339 6970.7884 81.0502 -81322.1111 613.4268 0.0000 0.0000 24422.2523 -36846.0149 310.3612 -61268.2672 -36661.5375 310.1697 -588.7158 -557.0454 350558.7962 8.4552 8.8021 PRESSURE: 41974500 126.338 188.113 47.9494 188.113 -34.5688 -37.402 47.9494 -37.402 -178.449 GPRESSURE: 41974500 56.7938 216.915 60.3426 301.478 67.0125 -36.647 50.7982 -61.9718 -81.5467 PRESSAVG: 41974500 -27.4556 10.6554 8.34579 10.6554 30.6584 87.0724 8.34579 87.0724 -8.44035 GPRESSAVG: 41974500 -29.3141 10.8855 9.43385 10.2987 31.9838 87.6159 9.5161 85.9549 -7.75784 TIMING: 41974500 CPU: 31843, 0.00967021/step Wall: 31843, 0.00967021/step, 21.5579 hours remaining, 3932.648438 MB of memory in use. ENERGY: 41974500 1972.3855 10489.9428 6968.3779 90.7644 -81499.7735 718.2053 0.0000 0.0000 24303.3142 -36956.7833 308.8497 -61260.0975 -36778.6525 310.6097 -28.8933 14.0865 351090.0911 -1.7458 -1.6960 PRESSURE: 41975000 -5.67305 135.207 53.287 135.207 143.487 -86.3934 53.287 -86.3934 -337.029 GPRESSURE: 41975000 102.996 71.9391 76.116 189.805 153.852 -130.009 2.00561 -101.615 -350.779 PRESSAVG: 41975000 12.038 30.481 12.7639 30.481 21.932 -72.0484 12.7639 -72.0484 -8.83537 GPRESSAVG: 41975000 12.1467 30.6724 14.7491 30.3416 21.6667 -72.1175 10.5042 -70.6707 -7.67818 TIMING: 41975000 CPU: 31847.8, 0.0096263/step Wall: 31847.8, 0.0096263/step, 21.4586 hours remaining, 3932.792969 MB of memory 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 1861.7033 10432.5358 6893.3225 86.4369 -81146.3726 434.6900 0.0000 0.0000 24482.2175 -36955.4666 311.1232 -61437.6842 -36785.4672 309.5642 -66.4049 -31.3105 350633.3366 8.3782 8.7118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41975000 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 LDB: ============= START OF LOAD BALANCING ============== 31853 LDB: ============== END OF LOAD BALANCING =============== 31853 LDB: =============== DONE WITH MIGRATION ================ 31853 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31853.4 LDB: Largest compute 2560 load 0.045002 is 13.7% of average load 0.329198 LDB: Average compute 0.012459 is 3.8% of average load 0.329198 LDB: TIME 31853.4 LOAD: AVG 0.329198 MAX 0.350894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31853.4 LOAD: AVG 0.329198 MAX 0.350894 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31853.4 LOAD: AVG 0.329198 MAX 0.347057 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31853.4 LDB: =============== DONE WITH MIGRATION ================ 31853.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41975500 87.4167 -199.861 161.972 -199.861 -684.414 -381.949 161.972 -381.949 -588.831 GPRESSURE: 41975500 -69.6947 -103.902 3.32041 -180.176 -552.209 -342.618 95.4201 -233.607 -465.318 PRESSAVG: 41975500 -31.0498 12.3023 24.8662 12.3023 34.1121 -24.4821 24.8662 -24.4821 -12.6262 GPRESSAVG: 41975500 -30.5149 12.8196 22.6836 12.2823 35.766 -24.0648 26.6996 -26.9034 -12.0531 TIMING: 41975500 CPU: 31852.8, 0.00992619/step Wall: 31852.8, 0.00992619/step, 22.1257 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41975500 1931.6543 10651.9014 6898.4735 79.0559 -81304.9683 542.6636 0.0000 0.0000 24524.0099 -36677.2096 311.6543 -61201.2195 -36506.6882 311.4703 -395.2760 -362.4073 350419.6672 -3.1880 -2.2673 PRESSURE: 41976000 -406.479 44.694 15.1195 44.694 -200.774 105.622 15.1195 105.622 -190.274 GPRESSURE: 41976000 -361.017 -72.6621 2.83803 144.158 -240.24 202.962 -24.0828 40.8166 -81.7446 PRESSAVG: 41976000 40.3788 27.7281 -21.6567 27.7281 -48.2875 4.79091 -21.6567 4.79091 -0.739188 GPRESSAVG: 41976000 40.3064 30.1572 -21.9017 27.1239 -49.8655 4.09632 -24.4503 5.5867 0.0275027 TIMING: 41976000 CPU: 31857.6, 0.00959088/step Wall: 31857.6, 0.00959088/step, 21.377 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41976000 1952.5861 10399.4667 6919.9328 99.3642 -81219.0600 572.5428 0.0000 0.0000 24369.3474 -36905.8200 309.6888 -61275.1674 -36727.7191 311.7209 -265.8421 -227.6673 351625.6395 -2.8826 -3.1772 PRESSURE: 41976500 -309.89 -19.6478 375.163 -19.6478 -321.732 -46.8922 375.163 -46.8922 -402.339 GPRESSURE: 41976500 -328.031 -53.2578 276.336 -3.89737 -312.812 -18.6377 560.786 -38.929 -346.637 PRESSAVG: 41976500 -12.592 -3.97501 -38.8796 -3.97501 69.0747 -32.4228 -38.8796 -32.4228 -1.1895 GPRESSAVG: 41976500 -12.2798 -4.48203 -40.9854 -6.17053 68.209 -33.5198 -38.2408 -32.209 -0.455271 TIMING: 41976500 CPU: 31862.4, 0.00965578/step Wall: 31862.4, 0.00965578/step, 21.5203 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41976500 1859.8273 10521.7498 6885.7610 87.1618 -81086.8874 369.2001 0.0000 0.0000 24138.2357 -37224.9518 306.7518 -61363.1875 -37057.5159 310.1749 -344.6536 -329.1600 351462.2295 18.4310 18.4913 LDB: ============= START OF LOAD BALANCING ============== 31868.5 LDB: ============== END OF LOAD BALANCING =============== 31868.5 LDB: =============== DONE WITH MIGRATION ================ 31868.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31868.8 LDB: Largest compute 2557 load 0.041468 is 12.6% of average load 0.329889 LDB: Average compute 0.012451 is 3.8% of average load 0.329889 LDB: TIME 31868.8 LOAD: AVG 0.329889 MAX 0.355817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31868.8 LOAD: AVG 0.329889 MAX 0.355817 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31868.8 LOAD: AVG 0.329889 MAX 0.349214 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31868.9 LDB: =============== DONE WITH MIGRATION ================ 31868.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41977000 -274.022 -232.852 253.333 -232.852 -501.831 168.293 253.333 168.293 24.8911 GPRESSURE: 41977000 -232.398 -41.9502 303.236 -222.638 -388.707 213.986 59.186 74.4756 -102.525 PRESSAVG: 41977000 -59 4.98596 -54.3746 4.98596 7.47091 -69.4644 -54.3746 -69.4644 8.99441 GPRESSAVG: 41977000 -58.7115 3.99547 -53.0124 5.68075 8.23227 -69.6174 -53.2826 -70.4493 8.9603 TIMING: 41977000 CPU: 31867.2, 0.00965019/step Wall: 31867.2, 0.00965019/step, 21.5065 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41977000 1934.1411 10461.3206 6863.9561 96.5316 -81450.5491 601.3855 0.0000 0.0000 24332.7080 -37160.5062 309.2232 -61493.2142 -36982.6417 309.1619 -250.3208 -241.2100 350872.1413 -14.1782 -13.8396 PRESSURE: 41977500 99.0034 -357.648 106.872 -357.648 118.303 97.4734 106.872 97.4734 451.93 GPRESSURE: 41977500 77.7327 -266.957 43.4385 -419.162 295.46 86.0147 111.393 4.10755 329.65 PRESSAVG: 41977500 48.1716 -32.8282 20.2409 -32.8282 13.0875 -22.0075 20.2409 -22.0075 1.56658 GPRESSAVG: 41977500 48.524 -30.132 19.9024 -33.5496 13.199 -23.1345 20.5324 -20.6953 4.1457 TIMING: 41977500 CPU: 31872, 0.00957252/step Wall: 31872, 0.00957252/step, 21.3321 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41977500 1894.9517 10487.3101 6860.5736 94.9462 -81624.0151 734.1208 0.0000 0.0000 24366.1471 -37185.9656 309.6482 -61552.1127 -37001.4350 310.0140 223.0788 234.2809 350605.0871 20.9419 21.9562 PRESSURE: 41978000 367.166 -159.827 46.3951 -159.827 152.182 88.9065 46.3951 88.9065 469.805 GPRESSURE: 41978000 453.817 -24.618 10.0512 -169.267 252.316 43.8147 141.218 -115.614 295.266 PRESSAVG: 41978000 -23.3575 -41.0085 3.0763 -41.0085 21.8698 -62.296 3.0763 -62.296 37.1145 GPRESSAVG: 41978000 -24.7163 -41.491 4.44834 -39.324 23.5373 -63.3945 2.40658 -62.9886 37.742 TIMING: 41978000 CPU: 31876.8, 0.00959993/step Wall: 31876.8, 0.00959993/step, 21.3918 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41978000 1913.7591 10523.3142 6914.3240 87.7787 -81487.6441 815.0826 0.0000 0.0000 24223.5087 -37009.8768 307.8355 -61233.3855 -36833.0254 310.0108 329.7174 333.7997 349017.2674 11.8756 12.1877 PRESSURE: 41978500 -0.697438 -137.196 113.831 -137.196 -545.109 -132.704 113.831 -132.704 -222.408 GPRESSURE: 41978500 -79.7482 -45.5807 166.163 -108.596 -424.584 -92.4957 169.236 65.9923 -187.214 PRESSAVG: 41978500 7.93371 7.08454 -8.38598 7.08454 -41.789 10.4582 -8.38598 10.4582 -14.9241 GPRESSAVG: 41978500 10.8895 9.46677 -9.25053 6.46914 -41.5681 10.951 -8.96367 11.0195 -15.0375 TIMING: 41978500 CPU: 31881.7, 0.00968251/step Wall: 31881.7, 0.00968252/step, 21.5745 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41978500 1928.7612 10457.8108 6870.9467 82.2933 -81572.8446 716.9751 0.0000 0.0000 24397.4523 -37118.6053 310.0460 -61516.0576 -36937.8676 309.5755 -256.0716 -230.5151 350520.4429 -16.2598 -15.2387 LDB: ============= START OF LOAD BALANCING ============== 31883.9 LDB: ============== END OF LOAD BALANCING =============== 31883.9 LDB: =============== DONE WITH MIGRATION ================ 31883.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31884.3 LDB: Largest compute 78 load 0.042481 is 12.9% of average load 0.329545 LDB: Average compute 0.012431 is 3.8% of average load 0.329545 LDB: TIME 31884.3 LOAD: AVG 0.329545 MAX 0.354632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31884.3 LOAD: AVG 0.329545 MAX 0.354632 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31884.3 LOAD: AVG 0.329545 MAX 0.349148 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31884.3 LDB: =============== DONE WITH MIGRATION ================ 31884.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41979000 506.18 89.6106 59.5922 89.6106 -443.075 -217.21 59.5922 -217.21 354.478 GPRESSURE: 41979000 520.879 -17.3104 -95.0598 170.576 -368.128 -77.2952 77.8688 -33.45 425.335 PRESSAVG: 41979000 37.7273 2.23885 -16.6231 2.23885 -20.3762 5.69043 -16.6231 5.69043 17.3987 GPRESSAVG: 41979000 37.0694 4.24855 -16.3642 2.23687 -18.2928 7.14781 -16.2329 5.13315 16.5891 TIMING: 41979000 CPU: 31886.5, 0.00965131/step Wall: 31886.5, 0.00965131/step, 21.5037 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41979000 1810.0691 10401.0153 6896.8547 86.0649 -81349.4448 688.9876 0.0000 0.0000 24571.7261 -36894.7271 312.2607 -61466.4533 -36717.0305 310.1255 139.1945 192.6953 350771.4703 11.5833 11.7886 PRESSURE: 41979500 -231.714 72.1644 131.35 72.1644 587.373 84.3246 131.35 84.3246 109.559 GPRESSURE: 41979500 -69.51 -100.414 13.7631 -40.6767 508.263 49.5289 -29.64 116.45 80.7358 PRESSAVG: 41979500 -47.2611 -15.4757 -0.0314502 -15.4757 3.30998 -16.2687 -0.0314502 -16.2687 10.0152 GPRESSAVG: 41979500 -47.3696 -15.8088 -1.9592 -16.1904 2.95696 -15.2237 -1.98032 -16.4489 11.3011 TIMING: 41979500 CPU: 31891.3, 0.00962144/step Wall: 31891.3, 0.00962145/step, 21.4358 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41979500 1874.6779 10514.8695 6941.9156 102.8865 -81575.7020 784.9425 0.0000 0.0000 24496.1757 -36860.2344 311.3006 -61356.4100 -36681.6886 310.5578 155.0728 173.1628 348901.7149 -11.3120 -11.0372 PRESSURE: 41980000 -199.236 77.3684 -90.4978 77.3684 -259.42 226.766 -90.4978 226.766 -117.216 GPRESSURE: 41980000 -163.473 57.5772 -50.6197 74.7171 -174.636 378.494 -175.24 308.209 -144.169 PRESSAVG: 41980000 -4.64489 -6.96572 -45.3381 -6.96572 9.17132 -16.6602 -45.3381 -16.6602 -26.1455 GPRESSAVG: 41980000 -3.01554 -8.47238 -44.9668 -7.89793 10.3543 -14.3139 -44.4059 -18.6892 -26.9069 TIMING: 41980000 CPU: 31896.1, 0.00960899/step Wall: 31896.1, 0.00960899/step, 21.4067 hours remaining, 3932.792969 MB of memory 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 1807.1486 10467.1660 6848.0827 81.5822 -81438.3064 609.7817 0.0000 0.0000 24292.8700 -37331.6752 308.7170 -61624.5452 -37150.1506 310.0917 -191.9575 -160.7593 351079.5549 -7.2064 -6.5227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41980000 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 LDB: ============= START OF LOAD BALANCING ============== 31899.3 LDB: ============== END OF LOAD BALANCING =============== 31899.3 LDB: =============== DONE WITH MIGRATION ================ 31899.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31899.7 LDB: Largest compute 77 load 0.042774 is 12.9% of average load 0.331285 LDB: Average compute 0.012512 is 3.8% of average load 0.331285 LDB: TIME 31899.7 LOAD: AVG 0.331285 MAX 0.353021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31899.7 LOAD: AVG 0.331285 MAX 0.353021 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31899.7 LOAD: AVG 0.331285 MAX 0.350173 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31899.7 LDB: =============== DONE WITH MIGRATION ================ 31899.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41980500 1323.61 183.415 -48.8615 183.415 143.212 -56.3192 -48.8615 -56.3192 142.085 GPRESSURE: 41980500 1221.12 299.613 5.39554 182.859 175.188 -65.6122 -119.362 -80.3439 233.107 PRESSAVG: 41980500 50.8759 -73.6278 -28.2714 -73.6278 -35.3104 -0.425416 -28.2714 -0.425416 -26.3872 GPRESSAVG: 41980500 49.5515 -73.0055 -29.1341 -75.0186 -34.9622 -1.79761 -28.1419 0.183625 -26.854 TIMING: 41980500 CPU: 31901, 0.00971484/step Wall: 31901, 0.00971484/step, 21.6412 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41980500 1887.1648 10563.3703 6916.9728 84.3574 -81713.7334 843.8108 0.0000 0.0000 24320.0828 -37097.9746 309.0628 -61418.0574 -36921.3955 309.7096 536.3037 543.1383 348462.6754 -3.6072 -4.0882 PRESSURE: 41981000 -369.05 -211.677 150.753 -211.677 -579.042 5.92076 150.753 5.92076 -678.903 GPRESSURE: 41981000 -244.049 -287.906 138.294 22.2782 -568.181 -82.6439 234.555 214.533 -800.531 PRESSAVG: 41981000 6.76271 -59.2696 -10.1948 -59.2696 -28.4913 57.819 -10.1948 57.819 -3.78128 GPRESSAVG: 41981000 6.08897 -58.9071 -9.88289 -61.1174 -28.3073 59.1023 -10.4448 57.1874 -3.95619 TIMING: 41981000 CPU: 31905.8, 0.00967099/step Wall: 31905.8, 0.00967099/step, 21.5421 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41981000 1932.7817 10562.5342 6899.7956 91.0922 -81269.2544 523.8230 0.0000 0.0000 24329.4908 -36929.7369 309.1823 -61259.2277 -36749.0151 310.6563 -542.3318 -537.5868 351491.3630 -8.5033 -8.7248 PRESSURE: 41981500 181.634 468.312 -266.245 468.312 208.688 108.103 -266.245 108.103 880.211 GPRESSURE: 41981500 250.109 286.288 -398.723 414.727 266.234 121.904 -240.09 146.693 786.439 PRESSAVG: 41981500 7.35133 -75.3973 20.3487 -75.3973 -25.8 19.0392 20.3487 19.0392 -3.52777 GPRESSAVG: 41981500 7.34109 -74.8233 19.3257 -76.72 -26.0024 17.0351 19.7745 19.3631 -4.3841 TIMING: 41981500 CPU: 31910.6, 0.00961218/step Wall: 31910.6, 0.00961218/step, 21.4098 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41981500 1905.2597 10390.8859 6869.2856 89.5263 -81240.0131 699.0739 0.0000 0.0000 24407.8073 -36878.1742 310.1776 -61285.9815 -36699.2061 310.4750 423.5113 434.2607 351442.0698 -7.3255 -7.6818 LDB: ============= START OF LOAD BALANCING ============== 31914.7 LDB: ============== END OF LOAD BALANCING =============== 31914.7 LDB: =============== DONE WITH MIGRATION ================ 31914.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31915.1 LDB: Largest compute 78 load 0.042500 is 12.9% of average load 0.329883 LDB: Average compute 0.012438 is 3.8% of average load 0.329883 LDB: TIME 31915.1 LOAD: AVG 0.329883 MAX 0.353724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31915.1 LOAD: AVG 0.329883 MAX 0.353724 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31915.1 LOAD: AVG 0.329883 MAX 0.349363 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31915.1 LDB: =============== DONE WITH MIGRATION ================ 31915.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41982000 -295.313 -8.92365 155.792 -8.92365 -81.0237 190.353 155.792 190.353 -245.36 GPRESSURE: 41982000 -206.57 -3.82402 151.009 -140.296 -129.73 243.454 264.512 173.643 -216.027 PRESSAVG: 41982000 -34.7354 15.1438 18.094 15.1438 26.3809 30.9039 18.094 30.9039 18.2549 GPRESSAVG: 41982000 -34.2609 14.2751 20.8415 15.4583 27.017 31.5731 16.068 31.1345 16.3247 TIMING: 41982000 CPU: 31915.5, 0.00970887/step Wall: 31915.5, 0.00970886/step, 21.6238 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41982000 1894.7542 10490.4681 6862.4612 93.1511 -81428.4999 619.6856 0.0000 0.0000 24588.4286 -36879.5511 312.4730 -61467.9797 -36707.6731 310.9311 -207.2323 -184.1088 349823.2407 3.3001 3.0269 PRESSURE: 41982500 258.606 81.3134 -384.529 81.3134 -588.47 354.833 -384.529 354.833 469.758 GPRESSURE: 41982500 296.087 -96.6146 -349.86 168.995 -559.017 206.778 -316.075 195.783 413.953 PRESSAVG: 41982500 -28.3011 5.34305 21.7043 5.34305 -21.3889 25.6724 21.7043 25.6724 -19.5073 GPRESSAVG: 41982500 -28.112 5.83406 21.7604 5.43781 -22.1113 25.7439 24.447 26.1531 -19.0831 TIMING: 41982500 CPU: 31920.3, 0.00960846/step Wall: 31920.3, 0.00960846/step, 21.3988 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41982500 1965.6867 10478.7889 6872.9307 82.1789 -81487.7347 625.5467 0.0000 0.0000 24490.7462 -36971.8566 311.2316 -61462.6028 -36797.2837 311.2486 46.6313 50.3407 349085.9597 -23.0658 -23.1021 PRESSURE: 41983000 -60.3598 58.6855 -463.01 58.6855 -109.315 251.406 -463.01 251.406 234.994 GPRESSURE: 41983000 28.0226 -5.36392 -471.058 22.4116 -21.1819 243.677 -313.856 132.025 178.89 PRESSAVG: 41983000 2.14373 -2.42587 -26.099 -2.42587 -41.7741 1.78773 -26.099 1.78773 -23.1936 GPRESSAVG: 41983000 1.8378 -3.62747 -27.3941 -1.5665 -43.4033 1.59399 -24.0116 2.66509 -23.1929 TIMING: 41983000 CPU: 31925.1, 0.00969041/step Wall: 31925.1, 0.00969041/step, 21.58 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41983000 1866.7689 10440.0495 6868.7787 92.7507 -81511.5924 720.6794 0.0000 0.0000 24517.7787 -37004.7865 311.5751 -61522.5652 -36819.4559 310.6290 21.7733 61.9103 349312.5026 -20.9413 -21.5861 LDB: ============= START OF LOAD BALANCING ============== 31930.2 LDB: ============== END OF LOAD BALANCING =============== 31930.2 LDB: =============== DONE WITH MIGRATION ================ 31930.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31930.6 LDB: Largest compute 77 load 0.042953 is 13.0% of average load 0.330065 LDB: Average compute 0.012412 is 3.8% of average load 0.330065 LDB: TIME 31930.6 LOAD: AVG 0.330065 MAX 0.358974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31930.6 LOAD: AVG 0.330065 MAX 0.358974 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31930.6 LOAD: AVG 0.330065 MAX 0.349281 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31930.6 LDB: =============== DONE WITH MIGRATION ================ 31930.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41983500 -81.7546 -25.5619 111.767 -25.5619 -565.557 125.926 111.767 125.926 -252.223 GPRESSURE: 41983500 112.227 -192.112 -101.943 109.722 -601.474 125.412 78.307 19.754 -398.261 PRESSAVG: 41983500 60.1132 -3.38565 -37.6943 -3.38565 -56.3656 11.1755 -37.6943 11.1755 14.3069 GPRESSAVG: 41983500 61.5592 -3.1826 -39.9883 -2.30053 -57.071 12.0375 -37.9435 11.0896 13.6628 TIMING: 41983500 CPU: 31929.9, 0.00960771/step Wall: 31929.9, 0.00960771/step, 21.3945 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41983500 1941.1169 10580.4553 6913.5219 104.2660 -81096.9007 479.2996 0.0000 0.0000 24251.0751 -36827.1660 308.1858 -61078.2411 -36652.9901 309.8563 -299.8447 -295.8362 353136.4649 6.0181 6.0503 PRESSURE: 41984000 542.93 132.752 -418.268 132.752 -181.385 -286.065 -418.268 -286.065 354.066 GPRESSURE: 41984000 623.615 152 -395.247 171.012 -110.327 -329.795 -295.03 -147.33 292.655 PRESSAVG: 41984000 -21.6892 5.53955 -22.1176 5.53955 8.9513 17.4817 -22.1176 17.4817 21.8614 GPRESSAVG: 41984000 -21.4562 2.84855 -21.1654 5.31899 10.3599 16.8438 -23.7997 19.379 22.0465 TIMING: 41984000 CPU: 31934.7, 0.0096356/step Wall: 31934.7, 0.0096356/step, 21.4553 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41984000 1893.4369 10455.4220 6854.5640 89.3314 -81473.6161 619.6855 0.0000 0.0000 24453.2013 -37107.9751 310.7545 -61561.1765 -36929.3584 310.9631 238.5373 268.6476 348794.9795 3.0412 3.6501 PRESSURE: 41984500 97.6865 381.284 -19.2537 381.284 339.374 376.349 -19.2537 376.349 300.183 GPRESSURE: 41984500 38.8835 290.275 -277.958 195.409 439.011 189.078 166.718 246.259 342.739 PRESSAVG: 41984500 24.4556 7.94536 32.6685 7.94536 -68.7824 -15.2977 32.6685 -15.2977 9.97832 GPRESSAVG: 41984500 25.8689 7.03926 29.7767 6.37645 -68.181 -13.6403 32.9954 -18.5989 9.1533 TIMING: 41984500 CPU: 31939.5, 0.00960606/step Wall: 31939.5, 0.00960606/step, 21.3882 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41984500 1824.0550 10427.1457 6895.7662 87.7032 -81609.0958 781.4825 0.0000 0.0000 24517.1569 -37075.7862 311.5672 -61592.9431 -36880.8392 309.5445 245.7481 273.5446 350605.3189 -11.4495 -11.0529 LDB: ============= START OF LOAD BALANCING ============== 31945.5 LDB: ============== END OF LOAD BALANCING =============== 31945.5 LDB: =============== DONE WITH MIGRATION ================ 31945.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31945.9 LDB: Largest compute 2466 load 0.043631 is 13.3% of average load 0.328268 LDB: Average compute 0.012429 is 3.8% of average load 0.328268 LDB: TIME 31945.9 LOAD: AVG 0.328268 MAX 0.361005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31945.9 LOAD: AVG 0.328268 MAX 0.361005 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31945.9 LOAD: AVG 0.328268 MAX 0.347553 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31945.9 LDB: =============== DONE WITH MIGRATION ================ 31945.9 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 -199.952 90.2056 98.0926 90.2056 192.104 -85.1382 98.0926 -85.1382 218.053 GPRESSURE: 41985000 -148.999 154.344 123.205 167.968 188.156 -60.4215 30.5126 -52.4001 260.116 PRESSAVG: 41985000 -37.8957 10.1153 -30.7521 10.1153 -3.37055 27.9663 -30.7521 27.9663 -0.724366 GPRESSAVG: 41985000 -36.9479 8.38546 -30.6875 11.0376 -3.44781 27.4798 -29.8162 28.2336 -0.922885 TIMING: 41985000 CPU: 31944.3, 0.00960711/step Wall: 31944.3, 0.00960711/step, 21.3892 hours remaining, 3932.792969 MB of memory 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 1916.5026 10346.2719 6839.6447 88.5565 -81638.5387 791.4042 0.0000 0.0000 24368.4933 -37287.6654 309.6780 -61656.1588 -37106.1615 309.5035 70.0684 99.7579 350399.4501 -13.9969 -13.7729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41985000 PRESSURE: 41985500 -72.8345 -151.544 -81.4381 -151.544 375.077 14.9622 -81.4381 14.9622 -627.272 GPRESSURE: 41985500 49.8726 -232.384 -117.273 -256.633 202.08 20.349 33.3917 184.154 -514.982 PRESSAVG: 41985500 -23.6328 -2.0072 2.34806 -2.0072 27.3871 -1.71799 2.34806 -1.71799 10.1943 GPRESSAVG: 41985500 -22.2881 -1.36382 3.05062 -1.26418 25.5875 -3.88451 1.20812 -1.29973 11.3056 TIMING: 41985500 CPU: 31949.1, 0.00955817/step Wall: 31949.1, 0.00955816/step, 21.2789 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41985500 1896.5516 10441.9681 6877.0297 103.5364 -81522.4865 664.4330 0.0000 0.0000 24478.9721 -37059.9956 311.0820 -61538.9677 -36877.0084 309.4413 -108.3429 -87.6764 349859.1055 4.6495 4.8684 PRESSURE: 41986000 55.1749 -443.558 318.581 -443.558 484.972 -168.332 318.581 -168.332 131.752 GPRESSURE: 41986000 79.7555 -582.112 285.236 -285.694 435.407 -236.616 349.205 -294.794 217.087 PRESSAVG: 41986000 -10.7633 -71.0102 -49.6406 -71.0102 -9.45771 16.089 -49.6406 16.089 1.78813 GPRESSAVG: 41986000 -10.8669 -70.6081 -49.6541 -70.7504 -8.9506 18.2266 -51.0925 15.9767 3.44152 TIMING: 41986000 CPU: 31954, 0.00965242/step Wall: 31954, 0.00965242/step, 21.4874 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41986000 1924.0719 10500.1902 6944.7825 102.3163 -81676.5401 767.4484 0.0000 0.0000 24511.4754 -36926.2553 311.4950 -61437.7307 -36748.9322 310.3271 223.9662 244.0830 348916.6727 -6.1443 -5.4587 PRESSURE: 41986500 135.851 47.8336 179.978 47.8336 8.27695 -1.79078 179.978 -1.79078 248.263 GPRESSURE: 41986500 43.1738 -2.02717 202.345 62.519 10.3982 194.456 236.909 78.0541 447.712 PRESSAVG: 41986500 -22.7703 -53.3455 -68.6486 -53.3455 39.694 4.84195 -68.6486 4.84195 0.492226 GPRESSAVG: 41986500 -24.1705 -54.3138 -68.4624 -53.2111 39.8357 5.62846 -68.8906 5.16103 -0.219405 TIMING: 41986500 CPU: 31958.8, 0.00969249/step Wall: 31958.8, 0.00969249/step, 21.5752 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41986500 1871.8818 10530.2148 6838.7810 93.3963 -81220.9295 406.4820 0.0000 0.0000 24484.1822 -36995.9913 311.1482 -61480.1735 -36822.4213 310.2453 130.7969 167.0947 349526.9781 5.8053 5.1486 LDB: ============= START OF LOAD BALANCING ============== 31961 LDB: ============== END OF LOAD BALANCING =============== 31961 LDB: =============== DONE WITH MIGRATION ================ 31961 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31961.4 LDB: Largest compute 2663 load 0.041252 is 12.4% of average load 0.332406 LDB: Average compute 0.012494 is 3.8% of average load 0.332406 LDB: TIME 31961.4 LOAD: AVG 0.332406 MAX 0.358808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31961.4 LOAD: AVG 0.332406 MAX 0.358808 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31961.4 LOAD: AVG 0.332406 MAX 0.351873 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31961.4 LDB: =============== DONE WITH MIGRATION ================ 31961.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41987000 -91.7968 -130.07 -7.55415 -130.07 213.436 -74.7191 -7.55415 -74.7191 72.2625 GPRESSURE: 41987000 17.9324 -54.4411 -34.2023 -51.4503 188.432 -8.96504 -59.397 -179.754 -1.91698 PRESSAVG: 41987000 0.781325 22.8576 -63.1412 22.8576 -25.4464 -26.4669 -63.1412 -26.4669 -5.71784 GPRESSAVG: 41987000 2.01154 22.1245 -63.6027 24.4675 -25.0142 -27.0062 -60.7764 -27.8446 -5.42208 TIMING: 41987000 CPU: 31963.6, 0.00970135/step Wall: 31963.6, 0.00970135/step, 21.5936 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41987000 1916.8246 10455.7831 6856.8466 86.7418 -81320.6506 717.3415 0.0000 0.0000 24349.0644 -36938.0486 309.4311 -61287.1131 -36766.1018 310.0878 64.6338 68.1493 350607.4880 -10.1277 -9.4749 PRESSURE: 41987500 -428.095 475.741 -145.968 475.741 -296.197 343.72 -145.968 343.72 -582.087 GPRESSURE: 41987500 -377.997 535.676 -113.634 245.922 -182.04 399.062 -161.819 470.282 -657.723 PRESSAVG: 41987500 8.33582 -19.7092 -70.269 -19.7092 -71.2573 75.429 -70.269 75.429 1.61744 GPRESSAVG: 41987500 7.81183 -21.1061 -70.8606 -21.2701 -72.1694 74.4248 -69.2498 77.3498 1.41191 TIMING: 41987500 CPU: 31968.4, 0.00958766/step Wall: 31968.4, 0.00958766/step, 21.3392 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41987500 1943.4898 10537.8528 6869.5493 96.4805 -81254.7128 591.0299 0.0000 0.0000 24319.4724 -36896.8381 309.0550 -61216.3105 -36716.3941 311.1924 -435.4598 -405.9198 350807.0016 -20.4347 -20.9819 PRESSURE: 41988000 -210.82 -74.3759 -142.338 -74.3759 -792.704 -268.342 -142.338 -268.342 -448.826 GPRESSURE: 41988000 -392.811 25.7171 -254.718 -266.392 -654.908 -236.301 -87.7888 -338.221 -348.292 PRESSAVG: 41988000 36.628 -1.87226 -32.6754 -1.87226 -41.4191 -11.3898 -32.6754 -11.3898 -7.8805 GPRESSAVG: 41988000 38.9055 1.71984 -32.9272 -3.52167 -42.3669 -10.9708 -32.9208 -11.7467 -8.32304 TIMING: 41988000 CPU: 31973.3, 0.00961783/step Wall: 31973.3, 0.00961783/step, 21.405 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41988000 1879.2167 10515.6569 6814.3919 98.4971 -81012.3106 410.9369 0.0000 0.0000 24545.3123 -36748.2988 311.9250 -61293.6112 -36567.2100 311.0350 -484.1166 -465.3371 351487.1104 -4.2239 -3.9282 LDB: ============= START OF LOAD BALANCING ============== 31976.4 LDB: ============== END OF LOAD BALANCING =============== 31976.4 LDB: =============== DONE WITH MIGRATION ================ 31976.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31976.8 LDB: Largest compute 2464 load 0.043370 is 13.1% of average load 0.330272 LDB: Average compute 0.012446 is 3.8% of average load 0.330272 LDB: TIME 31976.8 LOAD: AVG 0.330272 MAX 0.362121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31976.8 LOAD: AVG 0.330272 MAX 0.362121 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31976.8 LOAD: AVG 0.330272 MAX 0.349605 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31976.8 LDB: =============== DONE WITH MIGRATION ================ 31976.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41988500 -167.838 -101.096 150.143 -101.096 -320.498 198.691 150.143 198.691 -198.976 GPRESSURE: 41988500 -221.384 -69.099 231.822 -29.2011 -246.067 224.778 -20.7662 301.126 -252.603 PRESSAVG: 41988500 22.2609 -16.3403 43.323 -16.3403 -23.718 18.7557 43.323 18.7557 5.39034 GPRESSAVG: 41988500 22.2618 -16.1641 42.7951 -17.5273 -24.0947 19.0482 42.392 18.525 5.71382 TIMING: 41988500 CPU: 31978.1, 0.00965208/step Wall: 31978.1, 0.00965208/step, 21.4799 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41988500 1914.9958 10580.5561 6925.6966 87.9606 -81014.8153 433.1431 0.0000 0.0000 24456.9483 -36615.5146 310.8021 -61072.4630 -36432.3355 311.4104 -229.1040 -240.0183 352996.9048 1.3111 1.2937 PRESSURE: 41989000 206.621 -153.673 -39.4149 -153.673 -42.7742 -314.977 -39.4149 -314.977 279.663 GPRESSURE: 41989000 266.261 -205.072 36.59 -115.497 -97.7105 -401.298 -100.761 -324.548 302.793 PRESSAVG: 41989000 -12.415 9.19181 9.21192 9.19181 -26.4511 61.7379 9.21192 61.7379 20.5004 GPRESSAVG: 41989000 -13.3417 9.2658 7.67508 10.6374 -26.9689 62.6018 10.3964 62.2504 20.7948 TIMING: 41989000 CPU: 31982.9, 0.00967163/step Wall: 31982.9, 0.00967163/step, 21.5221 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41989000 1882.1925 10494.8757 6843.1443 94.9709 -81362.6563 683.3332 0.0000 0.0000 24435.4679 -36928.6718 310.5291 -61364.1397 -36746.0576 311.2907 147.8367 157.1145 351525.7729 -6.1219 -6.5053 PRESSURE: 41989500 -459.772 35.8065 -209.001 35.8065 -305.193 -183.082 -209.001 -183.082 308.026 GPRESSURE: 41989500 -282.832 32.209 -265.307 -52.4924 -179.581 -166.958 -153.702 -228.09 57.7766 PRESSAVG: 41989500 -27.4293 -19.6694 -21.7011 -19.6694 -28.7061 44.0368 -21.7011 44.0368 -22.3174 GPRESSAVG: 41989500 -27.6865 -19.6086 -21.338 -19.6452 -28.1784 45.3041 -23.4253 43.78 -22.3153 TIMING: 41989500 CPU: 31987.8, 0.0096803/step Wall: 31987.8, 0.0096803/step, 21.54 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41989500 1889.2721 10354.1792 6826.5076 92.3344 -81798.7980 763.2524 0.0000 0.0000 24568.7005 -37304.5518 312.2222 -61873.2523 -37118.0121 309.4554 -152.3132 -134.8787 350063.5027 -26.1509 -26.0600 LDB: ============= START OF LOAD BALANCING ============== 31991.9 LDB: ============== END OF LOAD BALANCING =============== 31991.9 LDB: =============== DONE WITH MIGRATION ================ 31991.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31992.3 LDB: Largest compute 112 load 0.043082 is 13.1% of average load 0.329803 LDB: Average compute 0.012456 is 3.8% of average load 0.329803 LDB: TIME 31992.3 LOAD: AVG 0.329803 MAX 0.357127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 31992.3 LOAD: AVG 0.329803 MAX 0.357127 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 31992.3 LOAD: AVG 0.329803 MAX 0.348557 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 31992.3 LDB: =============== DONE WITH MIGRATION ================ 31992.3 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 159.49 62.1727 -20.8935 62.1727 -87.8803 -116.261 -20.8935 -116.261 -471.471 GPRESSURE: 41990000 -29.4056 21.0215 -29.3758 178.698 -46.1057 -115.72 -36.0691 -165.901 -232.317 PRESSAVG: 41990000 9.95369 -80.5869 -7.62973 -80.5869 19.8179 19.7838 -7.62973 19.7838 -2.6648 GPRESSAVG: 41990000 9.3751 -80.3665 -7.40373 -81.1886 18.0291 19.4016 -5.39512 18.3807 -2.23576 TIMING: 41990000 CPU: 31992.6, 0.00971395/step Wall: 31992.6, 0.00971395/step, 21.6135 hours remaining, 3932.792969 MB of memory 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 1904.3784 10476.3618 6839.1138 86.6608 -81930.8054 808.8711 0.0000 0.0000 24454.3031 -37361.1163 310.7685 -61815.4194 -37186.2653 309.3097 -133.2871 -102.6094 350217.4309 9.0356 8.3895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41990000 PRESSURE: 41990500 -252.191 44.7011 86.0356 44.7011 155.7 18.6389 86.0356 18.6389 -168.107 GPRESSURE: 41990500 -250.826 164.663 5.16094 121.142 239.338 35.8728 13.8375 159.308 -228.597 PRESSAVG: 41990500 55.7357 -45.0471 28.5369 -45.0471 -51.803 50.5484 28.5369 50.5484 19.2401 GPRESSAVG: 41990500 58.1869 -44.2726 27.9798 -45.7481 -49.3925 52.4539 28.6932 52.8148 17.1283 TIMING: 41990500 CPU: 31997.4, 0.00964352/step Wall: 31997.4, 0.00964352/step, 21.4555 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41990500 1874.6200 10452.0676 6899.5472 76.0376 -81830.4456 805.0105 0.0000 0.0000 24681.5917 -37041.5710 313.6569 -61723.1627 -36859.2877 310.3048 -88.1993 -80.0283 350906.8821 7.7242 8.6409 PRESSURE: 41991000 -175.47 148.45 -131.828 148.45 -276.18 169.519 -131.828 169.519 645.694 GPRESSURE: 41991000 -233.103 93.7155 -92.31 311.28 -245.583 50.9615 -217.435 70.4803 693.872 PRESSAVG: 41991000 -6.4613 12.3865 -1.53194 12.3865 4.83757 3.35701 -1.53194 3.35701 -1.58962 GPRESSAVG: 41991000 -7.57401 12.2415 -1.08778 11.973 4.6063 3.45473 -3.39056 5.74741 -0.813175 TIMING: 41991000 CPU: 32002.2, 0.00963558/step Wall: 32002.2, 0.00963558/step, 21.4365 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41991000 1866.2252 10422.7404 6921.8656 89.3248 -81637.1521 887.5942 0.0000 0.0000 24292.8981 -37156.5038 308.7173 -61449.4019 -36991.6625 310.4415 64.6813 71.7285 349944.5298 -1.0711 -1.2603 LDB: ============= START OF LOAD BALANCING ============== 32007.3 LDB: ============== END OF LOAD BALANCING =============== 32007.3 LDB: =============== DONE WITH MIGRATION ================ 32007.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32007.7 LDB: Largest compute 77 load 0.042723 is 13.0% of average load 0.329314 LDB: Average compute 0.012453 is 3.8% of average load 0.329314 LDB: TIME 32007.7 LOAD: AVG 0.329314 MAX 0.362106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32007.7 LOAD: AVG 0.329314 MAX 0.362106 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32007.7 LOAD: AVG 0.329314 MAX 0.347995 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32007.7 LDB: =============== DONE WITH MIGRATION ================ 32007.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41991500 205.282 -416.415 -184.395 -416.415 -340.436 -295.659 -184.395 -295.659 -280.993 GPRESSURE: 41991500 29.2844 -321.482 -13.6874 -421.979 -65.9247 -230.174 -121.312 -353.391 -279.971 PRESSAVG: 41991500 11.0817 5.47331 6.05489 5.47331 -30.8193 -20.1907 6.05489 -20.1907 3.86023 GPRESSAVG: 41991500 10.3796 6.17899 5.32812 6.55097 -30.6457 -22.0973 7.89947 -21.3006 4.69467 TIMING: 41991500 CPU: 32007.1, 0.00964842/step Wall: 32007.1, 0.00964842/step, 21.4637 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41991500 1905.7393 10393.6568 6890.5397 84.0604 -81659.8366 844.8484 0.0000 0.0000 24497.0367 -37043.9554 311.3115 -61540.9921 -36863.2128 310.4888 -138.7157 -105.5372 349799.2989 -5.2925 -5.1905 PRESSURE: 41992000 -90.2622 -28.4038 80.6276 -28.4038 -90.0445 -295.616 80.6276 -295.616 50.9302 GPRESSURE: 41992000 3.97046 -19.2632 138.479 -5.1441 -158.821 -295.696 172.426 -342.826 24.9126 PRESSAVG: 41992000 -14.8933 -0.253897 7.83372 -0.253897 25.0155 26.0988 7.83372 26.0988 -8.28013 GPRESSAVG: 41992000 -13.5328 -0.106599 7.29032 -0.76212 23.2437 26.8321 7.63123 27.2054 -8.1874 TIMING: 41992000 CPU: 32011.9, 0.00959203/step Wall: 32011.9, 0.00959203/step, 21.3369 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41992000 1941.5313 10509.6455 6829.2175 94.1973 -81198.8815 540.7423 0.0000 0.0000 24473.5154 -36810.0322 311.0126 -61283.5475 -36627.0674 311.4874 -43.1255 -43.3127 350269.8730 0.6140 0.5078 PRESSURE: 41992500 -43.4544 99.35 94.0725 99.35 365.248 -45.6187 94.0725 -45.6187 -192.936 GPRESSURE: 41992500 -111.381 -100.12 81.8342 276.953 267.607 -153.896 -94.506 -29.0439 -103.118 PRESSAVG: 41992500 21.1859 -4.20747 -38.8137 -4.20747 -34.59 38.6362 -38.8137 38.6362 3.83112 GPRESSAVG: 41992500 20.843 -4.12003 -39.964 -2.48725 -33.9657 38.943 -40.3626 40.0348 3.24196 TIMING: 41992500 CPU: 32016.7, 0.0095901/step Wall: 32016.7, 0.00959011/step, 21.3313 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41992500 1936.9050 10478.4674 6834.3114 95.1806 -81298.2813 639.7830 0.0000 0.0000 24414.2564 -36899.3774 310.2595 -61313.6338 -36716.6507 310.9192 42.9527 17.7028 352130.6800 -3.1910 -3.2936 LDB: ============= START OF LOAD BALANCING ============== 32022.7 LDB: ============== END OF LOAD BALANCING =============== 32022.7 LDB: =============== DONE WITH MIGRATION ================ 32022.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32023.1 LDB: Largest compute 2464 load 0.042847 is 13.0% of average load 0.329903 LDB: Average compute 0.012478 is 3.8% of average load 0.329903 LDB: TIME 32023.1 LOAD: AVG 0.329903 MAX 0.356356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32023.1 LOAD: AVG 0.329903 MAX 0.356356 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32023.1 LOAD: AVG 0.329903 MAX 0.349033 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32023.1 LDB: =============== DONE WITH MIGRATION ================ 32023.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41993000 45.6882 -518.86 -443.795 -518.86 -135.227 45.7088 -443.795 45.7088 277.534 GPRESSURE: 41993000 107.961 -254.825 -461.151 -461.071 -122.287 36.4937 -304.024 -19.8397 314.589 PRESSAVG: 41993000 -30.3961 -0.259858 17.4653 -0.259858 12.9559 59.9797 17.4653 59.9797 7.58908 GPRESSAVG: 41993000 -29.4482 -0.248595 16.5342 0.974321 12.9727 62.4449 18.6767 59.9611 6.23715 TIMING: 41993000 CPU: 32021.5, 0.00964597/step Wall: 32021.5, 0.00964597/step, 21.4542 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41993000 1882.2227 10465.6077 6933.3425 93.3831 -81209.3567 543.6244 0.0000 0.0000 24512.8879 -36778.2883 311.5130 -61291.1762 -36608.0380 310.9047 62.6649 100.0875 349894.3349 -3.2837 -3.4128 PRESSURE: 41993500 357.774 -100.441 -57.4963 -100.441 -196.254 128.143 -57.4963 128.143 -18.4474 GPRESSURE: 41993500 561.532 50.3361 19.864 -268.033 -212.829 131.764 -27.6097 28.9498 -129.618 PRESSAVG: 41993500 -14.836 18.4218 13.8545 18.4218 11.7346 -22.4585 13.8545 -22.4585 -18.4133 GPRESSAVG: 41993500 -14.1844 18.2429 15.4186 16.6116 11.7292 -22.4594 14.8981 -23.8541 -18.4632 TIMING: 41993500 CPU: 32026.3, 0.0095929/step Wall: 32026.3, 0.0095929/step, 21.3349 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41993500 1928.1358 10576.3774 6889.4002 91.9346 -81439.1617 591.5837 0.0000 0.0000 24499.4004 -36862.3296 311.3416 -61361.7300 -36685.3162 311.6631 47.6909 73.0281 350207.6876 -7.1716 -6.9728 PRESSURE: 41994000 77.052 311.888 -192.454 311.888 353.62 23.6847 -192.454 23.6847 -37.5016 GPRESSURE: 41994000 190.07 323.092 -42.5751 271.822 293.352 99.0324 -213.811 231.824 4.76826 PRESSAVG: 41994000 60.2043 46.9831 -22.0217 46.9831 -18.9514 -4.60675 -22.0217 -4.60675 -5.33221 GPRESSAVG: 41994000 61.504 48.2725 -22.7855 48.9149 -21.1103 -5.16745 -20.2779 -3.64809 -4.60354 TIMING: 41994000 CPU: 32031.1, 0.00961162/step Wall: 32031.1, 0.00961162/step, 21.3752 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41994000 1876.4066 10619.4350 6901.0339 86.9962 -81746.5621 745.2312 0.0000 0.0000 24478.1777 -37039.2815 311.0719 -61517.4592 -36857.3128 311.0564 131.0568 162.7301 350179.3076 11.9736 11.9301 PRESSURE: 41994500 -293.497 266.041 -27.7291 266.041 -80.035 -482.862 -27.7291 -482.862 346.316 GPRESSURE: 41994500 -162.081 258.681 179.145 271.807 -201.8 -645.922 -165.391 -350.071 365.661 PRESSAVG: 41994500 51.4189 52.1132 -32.0057 52.1132 -90.2038 12.8771 -32.0057 12.8771 -18.7497 GPRESSAVG: 41994500 51.8487 51.6863 -28.1441 51.3304 -89.8654 13.6406 -32.3746 10.9159 -18.0897 TIMING: 41994500 CPU: 32035.9, 0.00958873/step Wall: 32035.9, 0.00958873/step, 21.3229 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41994500 1938.4157 10462.4394 6877.4201 99.5433 -81555.7084 858.3737 0.0000 0.0000 24405.2812 -36914.2350 310.1455 -61319.5162 -36739.9190 310.5829 -9.0722 0.5936 352855.9005 -19.1782 -18.7021 LDB: ============= START OF LOAD BALANCING ============== 32038.1 LDB: ============== END OF LOAD BALANCING =============== 32038.1 LDB: =============== DONE WITH MIGRATION ================ 32038.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32038.5 LDB: Largest compute 2899 load 0.041790 is 12.7% of average load 0.329122 LDB: Average compute 0.012380 is 3.8% of average load 0.329122 LDB: TIME 32038.5 LOAD: AVG 0.329122 MAX 0.352452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32038.5 LOAD: AVG 0.329122 MAX 0.352452 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32038.5 LOAD: AVG 0.329122 MAX 0.34812 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32038.5 LDB: =============== DONE WITH MIGRATION ================ 32038.5 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 192.692 -186.176 -242.236 -186.176 132.469 402.391 -242.236 402.391 -57.1967 GPRESSURE: 41995000 168.745 -216.651 -248.005 -135.269 129.3 374.428 -154.702 297.521 61.679 PRESSAVG: 41995000 -18.4655 -17.5968 -27.6276 -17.5968 -3.76703 21.8821 -27.6276 21.8821 -1.64689 GPRESSAVG: 41995000 -18.4146 -18.5418 -27.6471 -18.3948 -3.42881 21.9264 -26.1003 25.9598 -2.04659 TIMING: 41995000 CPU: 32040.7, 0.00964418/step Wall: 32040.7, 0.00964418/step, 21.4449 hours remaining, 3932.792969 MB of memory 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 1945.4385 10473.4517 6890.4977 100.5109 -81762.0415 861.4640 0.0000 0.0000 24407.5091 -37083.1696 310.1738 -61490.6787 -36912.3745 310.1447 89.3215 119.9081 349912.8405 -7.9598 -7.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41995000 PRESSURE: 41995500 -281.487 132.972 -67.9607 132.972 -231.928 228.964 -67.9607 228.964 -326.067 GPRESSURE: 41995500 -283.479 103.785 20.5294 167.393 -140.919 181.138 -78.1212 87.1369 -376.115 PRESSAVG: 41995500 22.8368 2.66092 -67.071 2.66092 -47.0766 -51.5517 -67.071 -51.5517 -13.4659 GPRESSAVG: 41995500 23.4202 3.19117 -68.7412 3.0914 -46.1792 -51.2676 -65.6515 -53.632 -13.3124 TIMING: 41995500 CPU: 32045.6, 0.00980655/step Wall: 32045.6, 0.00980655/step, 21.8046 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41995500 1927.4628 10507.8282 6859.7865 94.4897 -81590.7444 735.5682 0.0000 0.0000 24201.8796 -37263.7295 307.5606 -61465.6091 -37080.7276 310.0715 -279.8273 -266.8375 351994.7729 -12.5686 -12.0238 PRESSURE: 41996000 143.55 103.759 -480.502 103.759 233.495 238.069 -480.502 238.069 28.7418 GPRESSURE: 41996000 143.433 82.7324 -477.985 133.656 193.071 338.903 -399.509 45.0996 138.589 PRESSAVG: 41996000 -10.3113 -27.7447 43.942 -27.7447 13.2649 -13.0978 43.942 -13.0978 -27.2804 GPRESSAVG: 41996000 -9.12813 -29.1735 42.6066 -27.8779 11.3414 -13.0452 42.6124 -9.96977 -27.6667 TIMING: 41996000 CPU: 32050.4, 0.00966332/step Wall: 32050.4, 0.00966332/step, 21.4848 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41996000 1859.7651 10418.4316 6895.6342 84.7512 -81743.2869 803.0890 0.0000 0.0000 24314.9339 -37366.6819 308.9973 -61681.6159 -37194.3786 309.3270 135.2626 158.3644 350381.0463 -8.1089 -8.4845 LDB: ============= START OF LOAD BALANCING ============== 32053.6 LDB: ============== END OF LOAD BALANCING =============== 32053.6 LDB: =============== DONE WITH MIGRATION ================ 32053.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32054 LDB: Largest compute 2570 load 0.041596 is 12.6% of average load 0.330595 LDB: Average compute 0.012462 is 3.8% of average load 0.330595 LDB: TIME 32054 LOAD: AVG 0.330595 MAX 0.359597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32054 LOAD: AVG 0.330595 MAX 0.359597 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32054 LOAD: AVG 0.330595 MAX 0.349179 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32054 LDB: =============== DONE WITH MIGRATION ================ 32054 Info: useSync: 1 useProxySync: 0 PRESSURE: 41996500 -111.616 147.435 129.895 147.435 -370.721 211.034 129.895 211.034 175.76 GPRESSURE: 41996500 10.5055 227.178 134.627 102.026 -335.342 196.631 47.2926 127.513 143.68 PRESSAVG: 41996500 -9.91955 -13.6928 27.563 -13.6928 -59.7703 44.2076 27.563 44.2076 9.16069 GPRESSAVG: 41996500 -8.85589 -13.3615 26.1858 -14.6805 -59.5687 43.21 28.6133 46.8012 9.91847 TIMING: 41996500 CPU: 32055.3, 0.00963166/step Wall: 32055.3, 0.00963166/step, 21.413 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41996500 1860.1431 10384.9554 6864.1652 92.1616 -81465.7660 831.2578 0.0000 0.0000 24165.1153 -37267.9676 307.0934 -61433.0829 -37083.8369 309.3197 -102.1923 -60.3855 352212.2321 -20.1764 -19.5020 PRESSURE: 41997000 -12.972 87.9038 188.606 87.9038 650.497 71.7404 188.606 71.7404 -177.719 GPRESSURE: 41997000 127.838 -41.2921 100.384 45.6902 657.238 -17.4665 140.58 69.882 -148.513 PRESSAVG: 41997000 -4.02608 23.0884 -17.049 23.0884 -25.3254 71.7671 -17.049 71.7671 2.51979 GPRESSAVG: 41997000 -4.66873 23.1411 -15.2603 23.0546 -24.9834 70.4378 -19.0527 72.438 2.81178 TIMING: 41997000 CPU: 32060.1, 0.00959552/step Wall: 32060.1, 0.00959552/step, 21.3314 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41997000 1883.7020 10292.7445 6897.4521 88.7991 -81383.0349 681.8462 0.0000 0.0000 24388.3193 -37150.1716 309.9299 -61538.4909 -36973.8572 308.9136 153.2687 212.1880 351149.4360 -8.9439 -8.9468 PRESSURE: 41997500 -35.3865 316.403 -79.1639 316.403 337.009 -348.899 -79.1639 -348.899 357.98 GPRESSURE: 41997500 64.7051 341.794 23.019 379.407 267.4 -255.045 -196.37 -166.277 480.372 PRESSAVG: 41997500 59.8408 27.099 -2.35722 27.099 8.43338 26.253 -2.35722 26.253 12.362 GPRESSAVG: 41997500 58.6828 27.4579 -4.65844 26.6581 9.46445 25.8823 -0.901053 25.533 11.7014 TIMING: 41997500 CPU: 32064.9, 0.00962342/step Wall: 32064.9, 0.00962342/step, 21.3921 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41997500 1864.2607 10349.5922 6876.2336 88.2494 -81411.4437 761.4583 0.0000 0.0000 24328.8299 -37142.8196 309.1739 -61471.6495 -36977.2211 309.7020 219.8675 270.8256 351775.5907 26.8787 26.6162 LDB: ============= START OF LOAD BALANCING ============== 32069 LDB: ============== END OF LOAD BALANCING =============== 32069 LDB: =============== DONE WITH MIGRATION ================ 32069 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32069.4 LDB: Largest compute 78 load 0.042247 is 12.8% of average load 0.328989 LDB: Average compute 0.012428 is 3.8% of average load 0.328989 LDB: TIME 32069.4 LOAD: AVG 0.328989 MAX 0.354178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32069.4 LOAD: AVG 0.328989 MAX 0.354178 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32069.4 LOAD: AVG 0.328989 MAX 0.348341 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32069.4 LDB: =============== DONE WITH MIGRATION ================ 32069.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41998000 96.692 39.4066 -109.666 39.4066 -709.781 196.02 -109.666 196.02 308.788 GPRESSURE: 41998000 209.216 -73.457 -175.237 -30.4126 -727.953 132.857 -124.54 282.636 275.379 PRESSAVG: 41998000 -17.1605 46.8067 -15.7027 46.8067 4.16945 -30.9445 -15.7027 -30.9445 23.1801 GPRESSAVG: 41998000 -16.2725 47.001 -15.4608 45.4892 4.56797 -31.3065 -16.1811 -28.9761 24.2746 TIMING: 41998000 CPU: 32069.7, 0.0096369/step Wall: 32069.7, 0.0096369/step, 21.4207 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41998000 1890.7847 10617.8178 6862.7917 90.8255 -81327.8449 607.0399 0.0000 0.0000 24384.1609 -36874.4245 309.8771 -61258.5854 -36707.0813 310.7669 -101.4334 -81.1190 351499.7441 3.3964 4.1900 PRESSURE: 41998500 523.862 -225.128 189.881 -225.128 -437.659 37.7055 189.881 37.7055 -331.17 GPRESSURE: 41998500 418.654 -382.432 197.705 -223.004 -281.067 122.891 92.1475 -9.65732 -296.249 PRESSAVG: 41998500 45.9857 44.0775 41.9134 44.0775 -30.0769 -8.01688 41.9134 -8.01688 -4.07953 GPRESSAVG: 41998500 45.9193 43.9628 42.766 45.1344 -30.0789 -6.50524 41.9172 -8.42461 -2.04664 TIMING: 41998500 CPU: 32074.5, 0.00960603/step Wall: 32074.5, 0.00960603/step, 21.3507 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41998500 1929.0153 10371.2323 6907.8901 91.7786 -81482.7173 573.2484 0.0000 0.0000 24467.0807 -37142.4718 310.9308 -61609.5526 -36963.5694 310.4303 -81.6555 -52.8872 350821.1962 3.9431 4.5979 PRESSURE: 41999000 197.937 361.689 144.903 361.689 -134.684 -114.77 144.903 -114.77 -514.334 GPRESSURE: 41999000 86.5496 290.257 76.7531 315.253 -87.2557 -96.2952 207.933 15.8346 -478.008 PRESSAVG: 41999000 17.3783 26.6927 1.24378 26.6927 -26.3538 11.1311 1.24378 11.1311 46.6151 GPRESSAVG: 41999000 15.7747 28.46 0.719745 27.4445 -25.3145 9.95028 1.66914 11.7914 48.0072 TIMING: 41999000 CPU: 32079.3, 0.0096261/step Wall: 32079.3, 0.0096261/step, 21.394 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41999000 1889.5800 10494.5299 6817.6174 84.9608 -81570.0419 658.7285 0.0000 0.0000 24405.4834 -37219.1417 310.1481 -61624.6252 -37033.6708 309.1180 -150.3603 -159.5715 352847.1967 12.5466 12.8225 LDB: ============= START OF LOAD BALANCING ============== 32084.3 LDB: ============== END OF LOAD BALANCING =============== 32084.3 LDB: =============== DONE WITH MIGRATION ================ 32084.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32084.7 LDB: Largest compute 2678 load 0.041440 is 12.5% of average load 0.330820 LDB: Average compute 0.012450 is 3.8% of average load 0.330820 LDB: TIME 32084.7 LOAD: AVG 0.33082 MAX 0.360341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32084.7 LOAD: AVG 0.33082 MAX 0.360341 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32084.7 LOAD: AVG 0.33082 MAX 0.350058 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32084.7 LDB: =============== DONE WITH MIGRATION ================ 32084.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41999500 -114.576 -9.04879 106.125 -9.04879 -170.586 382.644 106.125 382.644 -319.02 GPRESSURE: 41999500 -158.848 -217.877 304.036 -0.328043 -48.7353 399.306 332.086 342.372 -335.377 PRESSAVG: 41999500 -36.4917 54.8922 48.988 54.8922 40.3075 26.0361 48.988 26.0361 10.994 GPRESSAVG: 41999500 -34.9607 54.6594 48.6105 54.9687 38.7038 26.181 52.2096 26.5219 11.4282 TIMING: 41999500 CPU: 32084.1, 0.00961692/step Wall: 32084.1, 0.00961692/step, 21.3723 hours remaining, 3932.792969 MB of memory in use. ENERGY: 41999500 1877.8822 10572.5624 6890.7995 104.2851 -81748.2895 758.1129 0.0000 0.0000 24288.3096 -37256.3378 308.6590 -61544.6474 -37082.4544 308.7403 -201.3941 -180.9868 350844.4524 4.9366 5.0571 PRESSURE: 42000000 547.995 -96.0638 -22.6502 -96.0638 131.618 127.92 -22.6502 127.92 674.313 GPRESSURE: 42000000 693.528 -94.5874 59.7056 -74.7261 290.673 154.684 137.581 16.7436 485.669 PRESSAVG: 42000000 -10.6182 60.5048 -68.7117 60.5048 6.77469 -8.54618 -68.7117 -8.54618 -24.1305 GPRESSAVG: 42000000 -10.4744 58.3721 -68.859 61.3152 6.6771 -7.30202 -69.9668 -10.5696 -22.5672 TIMING: 42000000 CPU: 32089, 0.00971466/step Wall: 32089, 0.00971466/step, 21.5881 hours remaining, 3932.792969 MB of memory 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 1903.3180 10358.2701 6893.2570 80.1353 -81401.9866 706.8322 0.0000 0.0000 24293.2836 -37166.8904 308.7222 -61460.1740 -36983.1916 308.9315 451.3086 489.9568 350989.8949 -9.3247 -8.7882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000000 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: 42000500 -705.664 281.321 385.137 281.321 -230.765 -156.862 385.137 -156.862 356.795 GPRESSURE: 42000500 -490.035 291.194 346.11 34.1274 -391.105 -285.266 211.469 -178.683 388.102 PRESSAVG: 42000500 -18.8406 75.395 9.62206 75.395 -28.1444 32.9746 9.62206 32.9746 11.5603 GPRESSAVG: 42000500 -19.1003 75.2487 9.29645 74.8152 -28.3133 30.7644 6.57215 34.8665 10.8659 TIMING: 42000500 CPU: 32093.8, 0.00968208/step Wall: 32093.8, 0.00968208/step, 21.5144 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42000500 1909.9062 10470.0478 6861.2832 85.6868 -81052.4559 542.6896 0.0000 0.0000 24398.2232 -36784.6190 310.0558 -61182.8423 -36609.6933 311.1109 -193.2116 -164.3457 351531.2637 -11.8082 -12.1826 LDB: ============= START OF LOAD BALANCING ============== 32099.8 LDB: ============== END OF LOAD BALANCING =============== 32099.8 LDB: =============== DONE WITH MIGRATION ================ 32099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32100.2 LDB: Largest compute 2464 load 0.043302 is 13.2% of average load 0.329110 LDB: Average compute 0.012415 is 3.8% of average load 0.329110 LDB: TIME 32100.2 LOAD: AVG 0.32911 MAX 0.357222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32100.2 LOAD: AVG 0.32911 MAX 0.357222 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32100.2 LOAD: AVG 0.32911 MAX 0.347157 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32100.2 LDB: =============== DONE WITH MIGRATION ================ 32100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42001000 -392.223 -163.598 168.491 -163.598 -246.099 -293.037 168.491 -293.037 -703.6 GPRESSURE: 42001000 -373.104 -52.9738 8.38139 -301.23 -264.973 -334.557 191.221 -238.485 -576.797 PRESSAVG: 42001000 -30.9207 19.7049 -10.0978 19.7049 11.3588 -63.0112 -10.0978 -63.0112 39.1462 GPRESSAVG: 42001000 -29.9882 18.2144 -9.57447 20.3442 11.5038 -62.0993 -9.01718 -62.7342 39.3531 TIMING: 42001000 CPU: 32098.6, 0.00964285/step Wall: 32098.6, 0.00964285/step, 21.4259 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42001000 1902.3959 10426.1548 6876.1893 80.3181 -81159.3163 614.4613 0.0000 0.0000 24388.5841 -36871.2128 309.9333 -61259.7969 -36702.1394 310.7277 -447.3074 -404.9579 352372.3783 6.5281 6.9563 PRESSURE: 42001500 487.44 -195.165 -192.078 -195.165 446.142 -84.8457 -192.078 -84.8457 666.782 GPRESSURE: 42001500 392.37 -262.453 -211.942 -84.5961 449.361 -74.0668 -235.479 -18.9729 757.261 PRESSAVG: 42001500 16.0992 31.0369 -38.2523 31.0369 -34.2423 2.90864 -38.2523 2.90864 17.4332 GPRESSAVG: 42001500 17.1304 32.5446 -37.6589 32.4866 -32.2835 2.15288 -39.1344 3.0042 17.6947 TIMING: 42001500 CPU: 32103.5, 0.00969396/step Wall: 32103.5, 0.00969396/step, 21.5381 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42001500 1851.4912 10552.3744 6913.8952 87.4608 -81482.6337 880.8453 0.0000 0.0000 24326.4431 -36870.1237 309.1436 -61196.5668 -36684.5218 310.8255 533.4546 532.9975 351651.0963 -0.2367 0.8472 PRESSURE: 42002000 551.894 45.8672 150.646 45.8672 30.4836 -9.94977 150.646 -9.94977 130.724 GPRESSURE: 42002000 484.081 -176.526 119.134 -23.0729 70.1831 -8.82983 133.471 -73.8427 212.262 PRESSAVG: 42002000 -23.239 2.81949 35.7704 2.81949 30.9825 -37.3435 35.7704 -37.3435 -41.8951 GPRESSAVG: 42002000 -21.5599 0.150047 36.8371 1.6428 31.5336 -37.5971 36.663 -35.8071 -43.6616 TIMING: 42002000 CPU: 32108.4, 0.00978606/step Wall: 32108.4, 0.00978606/step, 21.7414 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42002000 1955.6748 10485.0817 6852.4295 90.3141 -81348.2561 582.4346 0.0000 0.0000 24378.7922 -37003.5292 309.8089 -61382.3214 -36841.2919 309.9614 237.7007 255.5087 350621.7656 -11.3839 -11.2293 PRESSURE: 42002500 196.588 -138.724 -187.344 -138.724 -146.079 214.276 -187.344 214.276 -164.819 GPRESSURE: 42002500 196.285 9.33293 -381.929 -165.993 -52.6637 230.256 -38.862 82.1822 -224.933 PRESSAVG: 42002500 -68.6606 63.3842 14.974 63.3842 22.1246 -8.74327 14.974 -8.74327 -3.25253 GPRESSAVG: 42002500 -70.6645 63.8223 15.2997 62.3234 20.5773 -9.05322 14.5124 -8.9121 -1.79222 TIMING: 42002500 CPU: 32113.2, 0.00974266/step Wall: 32113.2, 0.00974266/step, 21.6436 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42002500 1897.9251 10436.9587 6869.7873 89.6081 -81149.6321 598.7890 0.0000 0.0000 24352.7129 -36903.8509 309.4774 -61256.5638 -36717.9108 310.0716 -38.1032 -27.1037 351599.7613 -16.5962 -17.2931 LDB: ============= START OF LOAD BALANCING ============== 32115.4 LDB: ============== END OF LOAD BALANCING =============== 32115.4 LDB: =============== DONE WITH MIGRATION ================ 32115.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32115.8 LDB: Largest compute 2570 load 0.040881 is 12.4% of average load 0.329420 LDB: Average compute 0.012415 is 3.8% of average load 0.329420 LDB: TIME 32115.8 LOAD: AVG 0.32942 MAX 0.355049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32115.8 LOAD: AVG 0.32942 MAX 0.355049 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32115.8 LOAD: AVG 0.32942 MAX 0.348721 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32115.8 LDB: =============== DONE WITH MIGRATION ================ 32115.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42003000 143.226 410.429 -85.5014 410.429 72.0061 -258.951 -85.5014 -258.951 169.81 GPRESSURE: 42003000 290.119 401.541 -68.9358 261.075 69.5862 -271.725 -255.451 -272.077 151.685 PRESSAVG: 42003000 -35.1882 -14.8765 2.73121 -14.8765 47.1111 83.0814 2.73121 83.0814 13.8964 GPRESSAVG: 42003000 -35.6867 -16.0833 2.02564 -15.0913 48.8787 80.9354 1.98137 84.1095 13.6189 TIMING: 42003000 CPU: 32118.1, 0.00977614/step Wall: 32118.1, 0.00977614/step, 21.7166 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42003000 1931.4576 10515.9052 6925.2379 90.4715 -81405.6785 750.3067 0.0000 0.0000 24335.2459 -36857.0535 309.2555 -61192.2994 -36689.4827 310.2712 128.3474 170.4634 350225.7781 8.6064 8.9370 PRESSURE: 42003500 -48.3732 37.3396 28.5094 37.3396 333.996 -75.78 28.5094 -75.78 -373.875 GPRESSURE: 42003500 -10.6005 -176.836 137.829 -14.4553 242.841 -15.6796 31.4093 -116.877 -221.185 PRESSAVG: 42003500 25.2197 47.6382 -26.9864 47.6382 10.2852 25.6067 -26.9864 25.6067 -8.07409 GPRESSAVG: 42003500 26.2635 45.7249 -25.6399 48.1344 10.147 23.8997 -27.7109 24.6358 -10.7742 TIMING: 42003500 CPU: 32123, 0.00969252/step Wall: 32123, 0.00969252/step, 21.5295 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42003500 1874.5373 10423.4100 6924.6987 104.0244 -81493.9325 852.3896 0.0000 0.0000 24413.5112 -36901.3614 310.2501 -61314.8726 -36722.9916 310.0271 -29.4174 3.6852 351017.8228 9.1436 8.5454 PRESSURE: 42004000 157.939 53.9644 319.262 53.9644 -198.041 69.849 319.262 69.849 195.255 GPRESSURE: 42004000 266.284 163.439 286.7 20.9404 -175.561 -51.1665 239.493 -4.54083 183.173 PRESSAVG: 42004000 0.529873 -9.48296 4.41349 -9.48296 33.1052 34.5479 4.41349 34.5479 3.95557 GPRESSAVG: 42004000 0.595163 -11.9863 5.04473 -9.85247 32.1036 33.3564 4.30242 31.9092 4.26217 TIMING: 42004000 CPU: 32127.8, 0.00966347/step Wall: 32127.8, 0.00966347/step, 21.4636 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42004000 1965.5661 10503.1955 6899.7634 77.0031 -81294.6011 554.1046 0.0000 0.0000 24461.2528 -36833.7157 310.8568 -61294.9684 -36672.5195 310.3687 51.7177 91.2985 349385.0947 12.5302 12.3203 LDB: ============= START OF LOAD BALANCING ============== 32131 LDB: ============== END OF LOAD BALANCING =============== 32131 LDB: =============== DONE WITH MIGRATION ================ 32131 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32131.3 LDB: Largest compute 112 load 0.045221 is 13.8% of average load 0.328862 LDB: Average compute 0.012445 is 3.8% of average load 0.328862 LDB: TIME 32131.3 LOAD: AVG 0.328862 MAX 0.354134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32131.3 LOAD: AVG 0.328862 MAX 0.354134 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32131.3 LOAD: AVG 0.328862 MAX 0.348335 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32131.3 LDB: =============== DONE WITH MIGRATION ================ 32131.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42004500 271.506 210.322 -144.116 210.322 -176.983 100.841 -144.116 100.841 -297.089 GPRESSURE: 42004500 165.821 -107.3 -8.47563 204.339 -149.042 -30.2057 -97.8717 83.6661 -149.005 PRESSAVG: 42004500 79.4579 -15.286 -31.2454 -15.286 -60.699 30.9826 -31.2454 30.9826 -14.6027 GPRESSAVG: 42004500 79.9579 -12.3539 -31.8019 -15.7624 -58.2033 30.9991 -29.4689 30.5701 -15.3994 TIMING: 42004500 CPU: 32132.6, 0.00962182/step Wall: 32132.6, 0.00962182/step, 21.3698 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42004500 1960.4799 10412.6821 6831.6770 93.4423 -81276.5614 695.8802 0.0000 0.0000 24615.6651 -36666.7348 312.8191 -61282.3999 -36491.4033 311.5372 -67.5221 -44.0754 350837.7396 1.3854 2.1184 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: 42005000 411.471 422.929 303.283 422.929 -138.951 257.616 303.283 257.616 259.208 GPRESSURE: 42005000 425.1 317.374 221.205 481.678 -55.3265 154.694 154.022 98.7676 253.526 PRESSAVG: 42005000 22.619 18.9681 15.1914 18.9681 -44.4259 -70.3294 15.1914 -70.3294 -10.2172 GPRESSAVG: 42005000 25.2486 14.9406 14.361 21.8058 -44.2282 -71.5964 12.7392 -69.623 -9.05139 TIMING: 42005000 CPU: 32137.4, 0.00959959/step Wall: 32137.4, 0.00959959/step, 21.3191 hours remaining, 3932.792969 MB of memory 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 1913.5639 10418.2858 6852.3236 87.8271 -81375.5680 730.6560 0.0000 0.0000 24385.1211 -36987.7906 309.8893 -61372.9117 -36807.8624 311.4461 177.2426 207.7665 351730.1745 -10.6747 -9.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42005000 PRESSURE: 42005500 113.146 -16.2009 470.201 -16.2009 668.562 315.516 470.201 315.516 463.088 GPRESSURE: 42005500 244.623 21.15 494.911 59.8291 655.657 263.209 547.611 342.91 446.526 PRESSAVG: 42005500 12.8613 16.19 11.0023 16.19 -20.0887 17.0979 11.0023 17.0979 14.1131 GPRESSAVG: 42005500 11.1456 18.2572 10.7805 14.1537 -18.4442 18.2848 14.5949 14.8848 13.697 TIMING: 42005500 CPU: 32142.3, 0.00973832/step Wall: 32142.3, 0.00973832/step, 21.6258 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42005500 1888.3497 10287.9560 6825.4682 99.4081 -81604.5226 852.8998 0.0000 0.0000 24394.4530 -37255.9879 310.0079 -61650.4409 -37077.6421 309.6003 414.9321 448.9354 351077.7987 2.2952 2.1328 LDB: ============= START OF LOAD BALANCING ============== 32146.4 LDB: ============== END OF LOAD BALANCING =============== 32146.4 LDB: =============== DONE WITH MIGRATION ================ 32146.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32146.8 LDB: Largest compute 2464 load 0.043499 is 13.1% of average load 0.332239 LDB: Average compute 0.012446 is 3.7% of average load 0.332239 LDB: TIME 32146.8 LOAD: AVG 0.332239 MAX 0.366568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32146.8 LOAD: AVG 0.332239 MAX 0.366568 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32146.8 LOAD: AVG 0.332239 MAX 0.351949 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32146.8 LDB: =============== DONE WITH MIGRATION ================ 32146.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42006000 -95.3961 306.313 -25.8699 306.313 509.908 -108.932 -25.8699 -108.932 243.609 GPRESSURE: 42006000 -215.777 283.383 31.046 384.001 579.577 -210.328 -159.509 -103.233 327.875 PRESSAVG: 42006000 23.7465 2.57523 -18.4274 2.57523 -54.594 53.6948 -18.4274 53.6948 8.95491 GPRESSAVG: 42006000 21.4766 4.32468 -17.6557 3.99615 -56.091 51.0558 -18.9964 54.4264 8.08697 TIMING: 42006000 CPU: 32147.2, 0.00977696/step Wall: 32147.2, 0.00977696/step, 21.7103 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42006000 1893.8850 10376.6768 6859.9251 97.2418 -81669.4596 837.6519 0.0000 0.0000 24350.6560 -37253.4229 309.4513 -61604.0789 -37083.2611 309.0744 219.3736 230.5585 350736.7555 -7.2975 -8.8425 PRESSURE: 42006500 -319.275 27.0148 62.6571 27.0148 -178.881 -17.0645 62.6571 -17.0645 -234.636 GPRESSURE: 42006500 -199.203 -31.9843 80.5211 58.4317 -193.116 -108.707 11.4102 4.79514 -234.288 PRESSAVG: 42006500 -4.08616 10.8722 -24.1504 10.8722 12.6032 18.6191 -24.1504 18.6191 4.73163 GPRESSAVG: 42006500 -4.50015 9.54224 -25.0064 11.5983 10.9146 18.3011 -22.2398 17.1019 3.90972 TIMING: 42006500 CPU: 32152, 0.0096694/step Wall: 32152, 0.0096694/step, 21.4701 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42006500 1895.4062 10462.9319 6898.8039 96.9803 -81481.2403 613.3184 0.0000 0.0000 24275.4253 -37238.3742 308.4953 -61513.7996 -37058.7564 309.6141 -244.2639 -208.8690 350857.1705 4.4162 3.4414 PRESSURE: 42007000 128.804 156.874 257.625 156.874 -176.5 495.458 257.625 495.458 -238.36 GPRESSURE: 42007000 81.0019 -8.98759 291.948 162.546 -180.074 542.278 81.906 352.965 -141.688 PRESSAVG: 42007000 66.1154 46.9223 47.3528 46.9223 -38.1004 -38.2292 47.3528 -38.2292 -13.9934 GPRESSAVG: 42007000 66.4312 48.1983 48.7222 47.2569 -38.2939 -38.3003 46.8268 -39.237 -12.17 TIMING: 42007000 CPU: 32156.9, 0.00976596/step Wall: 32156.9, 0.00976596/step, 21.6832 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42007000 1962.5774 10345.5335 6882.5953 84.7309 -80965.2186 411.8733 0.0000 0.0000 24394.7960 -36883.1122 310.0122 -61277.9082 -36712.4805 310.1708 -95.3519 -80.2534 349863.9428 4.6739 5.3224 LDB: ============= START OF LOAD BALANCING ============== 32162 LDB: ============== END OF LOAD BALANCING =============== 32162 LDB: =============== DONE WITH MIGRATION ================ 32162 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32162.4 LDB: Largest compute 78 load 0.043190 is 13.1% of average load 0.329179 LDB: Average compute 0.012445 is 3.8% of average load 0.329179 LDB: TIME 32162.4 LOAD: AVG 0.329179 MAX 0.353745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32162.4 LOAD: AVG 0.329179 MAX 0.353745 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32162.4 LOAD: AVG 0.329179 MAX 0.34649 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32162.4 LDB: =============== DONE WITH MIGRATION ================ 32162.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42007500 166.464 -180.998 259.726 -180.998 136.811 -230.271 259.726 -230.271 -295.74 GPRESSURE: 42007500 216.378 -186.302 147.576 -229.784 162.579 -160.755 287.468 -222.435 -323.284 PRESSAVG: 42007500 -48.4486 20.7642 51.7383 20.7642 18.3062 -9.17267 51.7383 -9.17267 5.87196 GPRESSAVG: 42007500 -47.3623 19.2851 51.4949 20.516 16.2635 -9.1616 53.3404 -6.96813 4.76696 TIMING: 42007500 CPU: 32161.8, 0.00973862/step Wall: 32161.8, 0.00973862/step, 21.6211 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42007500 1926.9415 10552.3271 6893.2239 74.9664 -81239.2756 394.9767 0.0000 0.0000 24522.9935 -36873.8465 311.6414 -61396.8400 -36695.7049 310.7202 2.5115 18.5574 349939.0530 -8.0902 -8.7773 PRESSURE: 42008000 -386.803 -192.859 -19.471 -192.859 96.4678 -92.4382 -19.471 -92.4382 -359.559 GPRESSURE: 42008000 -336.505 -117.351 86.7289 -115.89 96.7833 -102.439 -40.4295 -112.208 -345.159 PRESSAVG: 42008000 -66.7066 -72.7153 10.2071 -72.7153 62.0608 44.4366 10.2071 44.4366 38.0925 GPRESSAVG: 42008000 -68.8841 -69.2364 12.4877 -73.7112 63.0638 43.1702 9.07644 44.1099 37.6727 TIMING: 42008000 CPU: 32166.6, 0.00966097/step Wall: 32166.6, 0.00966096/step, 21.4473 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42008000 1938.6926 10371.4774 6851.5864 96.4124 -81304.8251 538.1360 0.0000 0.0000 24363.6588 -37144.8614 309.6165 -61508.5202 -36961.6957 310.9520 -216.6314 -194.9602 351744.1852 11.1489 10.6175 PRESSURE: 42008500 311.25 0.199457 -49.1635 0.199457 68.7103 -86.6503 -49.1635 -86.6503 506.659 GPRESSURE: 42008500 399.902 34.3337 -101.843 -27.3916 232.544 66.9669 -61.8789 -22.554 412.677 PRESSAVG: 42008500 4.13858 -2.88985 -35.0117 -2.88985 3.51983 -10.4513 -35.0117 -10.4513 -15.0412 GPRESSAVG: 42008500 4.56807 -3.95744 -36.5722 -2.21402 6.24348 -11.4104 -34.2269 -9.55568 -13.8609 TIMING: 42008500 CPU: 32171.4, 0.00966178/step Wall: 32171.4, 0.00966179/step, 21.4478 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42008500 1889.8798 10455.5574 6908.9161 91.2975 -81545.9283 757.6251 0.0000 0.0000 24530.8077 -36911.8447 311.7407 -61442.6525 -36734.3844 310.4709 295.5397 348.3747 350278.5805 -2.4609 -1.0165 LDB: ============= START OF LOAD BALANCING ============== 32177.5 LDB: ============== END OF LOAD BALANCING =============== 32177.5 LDB: =============== DONE WITH MIGRATION ================ 32177.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32177.9 LDB: Largest compute 2465 load 0.040551 is 12.3% of average load 0.329741 LDB: Average compute 0.012452 is 3.8% of average load 0.329741 LDB: TIME 32177.9 LOAD: AVG 0.329741 MAX 0.361408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32177.9 LOAD: AVG 0.329741 MAX 0.361408 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32177.9 LOAD: AVG 0.329741 MAX 0.348933 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32177.9 LDB: =============== DONE WITH MIGRATION ================ 32177.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42009000 219.421 -487.843 -24.0057 -487.843 550.616 38.9433 -24.0057 38.9433 113.52 GPRESSURE: 42009000 220.691 -352.585 -69.7868 -204.58 632.689 47.1508 72.1066 186.922 -10.8958 PRESSAVG: 42009000 21.2994 -29.8352 -6.25232 -29.8352 17.9823 18.892 -6.25232 18.892 -43.2523 GPRESSAVG: 42009000 20.5659 -31.8824 -5.37086 -28.9243 17.8168 20.4481 -6.43215 19.4711 -43.198 TIMING: 42009000 CPU: 32176.3, 0.00978259/step Wall: 32176.3, 0.00978259/step, 21.7146 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42009000 1894.0454 10488.5758 6840.1828 83.2771 -81606.4726 802.9147 0.0000 0.0000 24346.6510 -37150.8257 309.4004 -61497.4768 -36979.6261 311.2350 294.5188 280.8280 350500.1709 -1.3235 -1.6051 PRESSURE: 42009500 211.971 -232.808 -27.3784 -232.808 -187.142 200.003 -27.3784 200.003 665.387 GPRESSURE: 42009500 136.11 -246.736 163.715 -62.5312 -120.169 160.29 206.21 258.657 705.208 PRESSAVG: 42009500 26.7067 3.34858 -3.23824 3.34858 -24.5853 7.51753 -3.23824 7.51753 -5.62896 GPRESSAVG: 42009500 27.1098 4.61666 -2.1225 2.62075 -24.4767 6.54167 -2.09428 6.97549 -5.37115 TIMING: 42009500 CPU: 32181.1, 0.0096485/step Wall: 32181.1, 0.0096485/step, 21.4156 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42009500 1894.2732 10509.5768 6863.2860 86.3732 -81643.3920 745.2864 0.0000 0.0000 24733.0632 -36811.5332 314.3110 -61544.5964 -36638.8551 311.4363 230.0716 240.3832 350606.5025 -1.1692 -0.9127 PRESSURE: 42010000 -79.4415 24.6827 -372.286 24.6827 306.161 6.07839 -372.286 6.07839 -43.2856 GPRESSURE: 42010000 88.5958 14.8949 -337.218 -134.105 299.793 274.573 -177.566 -8.16974 -93.2958 PRESSAVG: 42010000 83.9441 1.56485 17.3179 1.56485 -35.3399 46.9011 17.3179 46.9011 -20.791 GPRESSAVG: 42010000 82.2803 0.887964 18.1477 2.23075 -34.7814 47.6347 15.8988 45.3165 -21.4645 TIMING: 42010000 CPU: 32186, 0.00969338/step Wall: 32186, 0.00969338/step, 21.5139 hours remaining, 3932.792969 MB of memory 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 1926.0210 10543.4261 6873.1244 97.4007 -81594.8611 827.1951 0.0000 0.0000 24311.5865 -37016.1073 308.9548 -61327.6938 -36842.0937 310.7772 61.1448 98.3643 351382.7649 9.2710 8.6781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42010000 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: 42010500 90.1367 121.324 -61.865 121.324 112.854 -62.037 -61.865 -62.037 120.349 GPRESSURE: 42010500 148.792 305.96 -31.5739 166.074 30.6356 -105.801 -111.151 -199.306 146.79 PRESSAVG: 42010500 43.5281 -19.7017 9.00603 -19.7017 -89.0723 5.82671 9.00603 5.82671 17.8026 GPRESSAVG: 42010500 43.7123 -21.6631 9.87355 -21.0032 -89.4876 6.976 7.28694 7.18989 19.4121 TIMING: 42010500 CPU: 32190.8, 0.00966083/step Wall: 32190.8, 0.00966083/step, 21.4403 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42010500 1892.1386 10466.5739 6905.6048 78.7774 -81629.9542 782.9572 0.0000 0.0000 24278.3150 -37225.5873 308.5320 -61503.9023 -37047.6830 309.3209 107.7798 108.7392 350930.1568 -9.2472 -8.7877 LDB: ============= START OF LOAD BALANCING ============== 32193 LDB: ============== END OF LOAD BALANCING =============== 32193 LDB: =============== DONE WITH MIGRATION ================ 32193 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32193.4 LDB: Largest compute 78 load 0.041553 is 12.6% of average load 0.330038 LDB: Average compute 0.012402 is 3.8% of average load 0.330038 LDB: TIME 32193.4 LOAD: AVG 0.330038 MAX 0.356624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32193.4 LOAD: AVG 0.330038 MAX 0.356624 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32193.4 LOAD: AVG 0.330038 MAX 0.34965 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32193.4 LDB: =============== DONE WITH MIGRATION ================ 32193.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42011000 -28.1943 -325.5 163.996 -325.5 -437.139 59.0089 163.996 59.0089 260.547 GPRESSURE: 42011000 1.26716 -298.873 183.161 -192.535 -348.222 8.45222 141.87 22.944 213.056 PRESSAVG: 42011000 113.895 -53.6115 17.9609 -53.6115 -38.4763 -9.00252 17.9609 -9.00252 -0.932922 GPRESSAVG: 42011000 114.092 -52.2447 17.9999 -53.5997 -37.6873 -9.67001 20.0938 -7.62733 -1.04191 TIMING: 42011000 CPU: 32195.6, 0.00962561/step Wall: 32195.6, 0.00962561/step, 21.3608 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42011000 1911.9814 10450.2947 6907.1734 95.8816 -81280.3884 544.2205 0.0000 0.0000 24243.8590 -37126.9778 308.0941 -61370.8368 -36953.4741 309.5719 -68.2621 -44.6328 350846.9573 24.8288 25.1209 PRESSURE: 42011500 -312.122 -278.633 -24.3729 -278.633 554.674 58.6765 -24.3729 58.6765 33.6986 GPRESSURE: 42011500 -193.7 -288.797 35.1643 -237.719 565.99 169.333 -92.8621 38.8743 -27.7958 PRESSAVG: 42011500 3.47158 21.9207 61.6739 21.9207 -22.0894 21.2838 61.6739 21.2838 3.40889 GPRESSAVG: 42011500 3.85152 20.335 63.9213 22.7665 -22.8885 21.4522 60.674 22.5466 4.567 TIMING: 42011500 CPU: 32200.4, 0.00962844/step Wall: 32200.4, 0.00962844/step, 21.3658 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42011500 1922.6792 10354.7672 6891.1938 105.9665 -81568.6170 778.6570 0.0000 0.0000 24179.6432 -37335.7101 307.2781 -61515.3533 -37165.9882 309.3271 92.0836 114.8314 349724.0595 -5.0696 -4.8233 PRESSURE: 42012000 43.312 -143.714 303.018 -143.714 59.7753 -201.847 303.018 -201.847 -12.1982 GPRESSURE: 42012000 82.3387 -81.3153 225.553 -65.1599 101.58 -52.9331 137.58 -251.172 -70.8038 PRESSAVG: 42012000 20.0784 -35.1142 14.5923 -35.1142 -77.4669 42.0989 14.5923 42.0989 -12.5715 GPRESSAVG: 42012000 18.9209 -35.1165 15.0782 -36.4193 -76.2752 40.9474 14.7397 41.6831 -13.057 TIMING: 42012000 CPU: 32205.3, 0.00965977/step Wall: 32205.3, 0.00965976/step, 21.4339 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42012000 1914.8960 10294.6092 6810.1671 100.2481 -81423.1885 545.2911 0.0000 0.0000 24300.1957 -37457.7813 308.8100 -61757.9769 -37283.1719 308.6490 30.2964 37.7049 350272.1734 -23.3200 -23.4705 LDB: ============= START OF LOAD BALANCING ============== 32208.4 LDB: ============== END OF LOAD BALANCING =============== 32208.4 LDB: =============== DONE WITH MIGRATION ================ 32208.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32208.8 LDB: Largest compute 78 load 0.040876 is 12.4% of average load 0.329149 LDB: Average compute 0.012447 is 3.8% of average load 0.329149 LDB: TIME 32208.8 LOAD: AVG 0.329149 MAX 0.352858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32208.8 LOAD: AVG 0.329149 MAX 0.352858 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32208.8 LOAD: AVG 0.329149 MAX 0.348745 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32208.8 LDB: =============== DONE WITH MIGRATION ================ 32208.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42012500 353.422 419.841 -58.5099 419.841 -34.4143 353.024 -58.5099 353.024 -116.264 GPRESSURE: 42012500 506.203 532.824 -4.87211 292.545 67.8469 346.119 7.50609 289.154 -323.366 PRESSAVG: 42012500 6.7511 -63.9423 30.7405 -63.9423 37.5421 1.75107 30.7405 1.75107 19.2248 GPRESSAVG: 42012500 7.57421 -64.4109 30.7878 -63.4163 36.884 1.47315 31.5667 1.89952 17.8521 TIMING: 42012500 CPU: 32210.1, 0.00964489/step Wall: 32210.1, 0.00964489/step, 21.3996 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42012500 1899.7080 10374.1822 6880.4377 92.4052 -81878.5095 924.2357 0.0000 0.0000 24406.3588 -37301.1819 310.1592 -61707.5407 -37126.4091 309.2312 67.5813 83.5613 349030.1951 21.1727 20.7701 PRESSURE: 42013000 -484.527 44.4629 -415.326 44.4629 -387.281 -207.9 -415.326 -207.9 -621.138 GPRESSURE: 42013000 -426.599 111.489 -302.041 21.229 -508.523 -340.305 -341.612 -48.503 -550.289 PRESSAVG: 42013000 -11.4465 14.341 60.8706 14.341 -1.68495 29.9003 60.8706 29.9003 21.4669 GPRESSAVG: 42013000 -12.357 15.8888 59.4518 15.7056 -2.8237 30.108 57.7884 30.3449 18.8004 TIMING: 42013000 CPU: 32214.9, 0.00964289/step Wall: 32214.9, 0.00964289/step, 21.3938 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42013000 1936.0333 10535.6036 6811.1745 91.9833 -81472.6864 603.1565 0.0000 0.0000 24504.6613 -36990.0740 311.4084 -61494.7352 -36823.6539 310.3152 -497.6484 -495.1366 349730.2248 2.7785 1.2066 PRESSURE: 42013500 -252.426 -55.3371 -214.206 -55.3371 -230.44 437.036 -214.206 437.036 -670.801 GPRESSURE: 42013500 -251.438 -145.678 -152.715 -100.804 -266.844 596.278 -169.789 447.605 -570.88 PRESSAVG: 42013500 40.0179 -5.90036 -26.9819 -5.90036 15.6805 50.2363 -26.9819 50.2363 4.19032 GPRESSAVG: 42013500 40.4963 -6.45767 -28.7015 -5.41496 15.4258 51.7494 -26.6418 49.2669 4.39823 TIMING: 42013500 CPU: 32219.7, 0.00966215/step Wall: 32219.7, 0.00966215/step, 21.4352 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42013500 1936.9007 10432.5180 6867.5006 78.9281 -81215.0497 491.1264 0.0000 0.0000 24266.2092 -37141.8666 308.3781 -61408.0758 -36967.5182 310.1447 -384.5555 -363.0541 350674.1327 19.9629 20.1068 LDB: ============= START OF LOAD BALANCING ============== 32223.9 LDB: ============== END OF LOAD BALANCING =============== 32223.9 LDB: =============== DONE WITH MIGRATION ================ 32223.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32224.3 LDB: Largest compute 112 load 0.043191 is 13.1% of average load 0.329341 LDB: Average compute 0.012470 is 3.8% of average load 0.329341 LDB: TIME 32224.3 LOAD: AVG 0.329341 MAX 0.359037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32224.3 LOAD: AVG 0.329341 MAX 0.359037 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32224.3 LOAD: AVG 0.329341 MAX 0.348543 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32224.3 LDB: =============== DONE WITH MIGRATION ================ 32224.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42014000 -160.262 246.139 -4.25021 246.139 -643.13 41.1522 -4.25021 41.1522 -104.279 GPRESSURE: 42014000 -165.33 359.72 217.554 282.135 -642.563 35.9567 -155.603 -86.6136 1.44286 PRESSAVG: 42014000 -26.4987 8.65801 30.7605 8.65801 26.4676 -6.18347 30.7605 -6.18347 14.1522 GPRESSAVG: 42014000 -26.3492 8.67599 30.8369 11.2216 24.4948 -7.74573 32.8062 -5.46711 15.4675 TIMING: 42014000 CPU: 32224.6, 0.00966357/step Wall: 32224.6, 0.00966357/step, 21.437 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42014000 1904.8387 10479.1880 6868.7100 82.8567 -81486.8036 646.2226 0.0000 0.0000 24457.7671 -37047.2205 310.8125 -61504.9877 -36860.8829 309.4130 -302.5574 -268.8167 350706.1069 4.7070 4.5377 PRESSURE: 42014500 56.7393 16.0591 -134.008 16.0591 -101.353 113.287 -134.008 113.287 420.741 GPRESSURE: 42014500 -104.516 55.5907 -289.889 32.7411 53.5493 45.9613 -87.1186 -82.6457 441.092 PRESSAVG: 42014500 -28.3485 8.29101 48.7704 8.29101 3.08829 -32.0317 48.7704 -32.0317 -1.94573 GPRESSAVG: 42014500 -28.2113 7.81182 46.1303 6.78004 4.22712 -33.6163 49.5893 -31.4619 -4.24224 TIMING: 42014500 CPU: 32229.4, 0.00959632/step Wall: 32229.4, 0.00959632/step, 21.2865 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42014500 1917.0182 10471.0578 6917.2297 99.9667 -81352.7942 728.0001 0.0000 0.0000 24352.2523 -36867.2695 309.4716 -61219.5218 -36687.5335 311.5684 125.3757 130.0415 351641.8708 -9.0686 -9.4088 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 527.784 -96.0225 331.256 -96.0225 10.9725 -119.155 331.256 -119.155 -35.2042 GPRESSURE: 42015000 477.363 55.9505 370.808 -192.331 38.8339 -123.405 86.2424 -216.617 34.4857 PRESSAVG: 42015000 -31.9127 7.81499 36.3851 7.81499 37.1944 -30.9714 36.3851 -30.9714 -6.98933 GPRESSAVG: 42015000 -32.0537 8.60625 36.5059 8.54652 34.7343 -31.7758 38.4819 -29.5479 -5.55819 TIMING: 42015000 CPU: 32234.2, 0.00964723/step Wall: 32234.2, 0.00964723/step, 21.3981 hours remaining, 3932.792969 MB of memory 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 1934.1376 10467.6053 6853.2576 80.8039 -81523.6690 763.5455 0.0000 0.0000 24560.0414 -36864.2777 312.1122 -61424.3191 -36685.3894 311.0660 167.8509 183.5607 350125.0460 -0.5692 -0.9592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42015000 LDB: ============= START OF LOAD BALANCING ============== 32239.3 LDB: ============== END OF LOAD BALANCING =============== 32239.3 LDB: =============== DONE WITH MIGRATION ================ 32239.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32239.7 LDB: Largest compute 78 load 0.042866 is 13.0% of average load 0.329853 LDB: Average compute 0.012452 is 3.8% of average load 0.329853 LDB: TIME 32239.7 LOAD: AVG 0.329853 MAX 0.351679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32239.7 LOAD: AVG 0.329853 MAX 0.351679 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32239.7 LOAD: AVG 0.329853 MAX 0.349157 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32239.7 LDB: =============== DONE WITH MIGRATION ================ 32239.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42015500 -65.6072 -155.939 -70.5116 -155.939 13.5516 35.2694 -70.5116 35.2694 142.047 GPRESSURE: 42015500 -123.87 -5.25283 -59.3386 -237.548 71.9772 116.886 -130.343 57.4609 257.804 PRESSAVG: 42015500 -49.9044 6.10855 28.8012 6.10855 24.8572 21.5719 28.8012 21.5719 -1.76108 GPRESSAVG: 42015500 -51.6417 4.4285 28.4853 6.32148 25.8959 21.1302 27.5592 22.4491 -0.518347 TIMING: 42015500 CPU: 32239, 0.00969376/step Wall: 32239, 0.00969376/step, 21.5 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42015500 1944.6267 10475.2668 6890.0801 96.0746 -81472.1550 684.3554 0.0000 0.0000 24577.7194 -36804.0320 312.3369 -61381.7514 -36621.9514 311.7835 29.9972 68.6370 349498.3541 -8.9361 -8.7547 PRESSURE: 42016000 -448.502 -148.291 -351.183 -148.291 6.55571 171.912 -351.183 171.912 -615.694 GPRESSURE: 42016000 -325.6 -203.694 -418.182 49.5185 -22.1761 309.481 -255.787 -3.50578 -590.342 PRESSAVG: 42016000 -35.987 -9.56299 9.77416 -9.56299 24.7665 35.2907 9.77416 35.2907 -17.6882 GPRESSAVG: 42016000 -35.6894 -9.54588 9.8336 -8.94599 24.4699 35.8377 9.82939 35.9268 -17.7497 TIMING: 42016000 CPU: 32243.9, 0.00967056/step Wall: 32243.9, 0.00967056/step, 21.4471 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42016000 1965.6529 10486.4157 6866.7169 91.6254 -81346.1141 479.6983 0.0000 0.0000 24524.0628 -36931.9420 311.6550 -61456.0048 -36755.4989 311.4592 -352.5465 -312.7060 349151.2268 -9.6362 -9.6564 PRESSURE: 42016500 13.1903 -289.323 56.3812 -289.323 -298.8 23.3374 56.3812 23.3374 -111.994 GPRESSURE: 42016500 171.814 -263.07 13.4748 -155.214 -308.736 114.946 -13.5601 46.9923 -182.854 PRESSAVG: 42016500 -37.5949 23.9439 -2.19144 23.9439 13.3924 32.3221 -2.19144 32.3221 -14.9303 GPRESSAVG: 42016500 -36.9159 23.5095 -1.11563 25.5764 13.8925 29.9953 -3.53413 32.4616 -15.5175 TIMING: 42016500 CPU: 32248.7, 0.00966408/step Wall: 32248.7, 0.00966408/step, 21.4314 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42016500 1898.7552 10439.8166 6843.9936 93.5807 -81105.3846 548.6981 0.0000 0.0000 24321.5679 -36958.9725 309.0817 -61280.5405 -36780.8353 310.7867 -132.5347 -106.5921 351337.6003 -13.0443 -12.8470 LDB: ============= START OF LOAD BALANCING ============== 32254.8 LDB: ============== END OF LOAD BALANCING =============== 32254.8 LDB: =============== DONE WITH MIGRATION ================ 32254.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32255.2 LDB: Largest compute 2463 load 0.044732 is 13.5% of average load 0.330759 LDB: Average compute 0.012446 is 3.8% of average load 0.330759 LDB: TIME 32255.2 LOAD: AVG 0.330759 MAX 0.355919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32255.2 LOAD: AVG 0.330759 MAX 0.355919 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32255.2 LOAD: AVG 0.330759 MAX 0.350416 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32255.2 LDB: =============== DONE WITH MIGRATION ================ 32255.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42017000 -3.51744 55.5272 101.994 55.5272 2.484 -260.658 101.994 -260.658 460.665 GPRESSURE: 42017000 169.108 111.353 133.557 117.874 -61.8909 -311.29 -22.3382 -228.116 417.513 PRESSAVG: 42017000 -2.24102 -53.9822 -33.2294 -53.9822 -24.2287 -18.3455 -33.2294 -18.3455 -7.15468 GPRESSAVG: 42017000 -3.25667 -53.0731 -36.3555 -55.726 -22.347 -16.0627 -32.8302 -18.6041 -5.7333 TIMING: 42017000 CPU: 32253.6, 0.00968835/step Wall: 32253.6, 0.00968835/step, 21.4839 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42017000 1864.7323 10349.8362 6860.1397 109.0112 -81613.7633 795.7297 0.0000 0.0000 24546.5229 -37087.7912 311.9404 -61634.3141 -36917.9388 310.6475 153.2106 174.9100 350109.3908 -11.2081 -10.4457 PRESSURE: 42017500 -318.339 -100.735 205.036 -100.735 -16.884 -100.983 205.036 -100.983 -288.577 GPRESSURE: 42017500 -301.016 -232.97 12.8301 53.8896 -28.8355 -143.207 180.797 -89.3613 -206.794 PRESSAVG: 42017500 -67.5975 -15.1025 48.2082 -15.1025 3.44038 -31.9654 48.2082 -31.9654 -9.22045 GPRESSAVG: 42017500 -68.7353 -16.5769 47.5404 -14.0258 1.75805 -33.5897 48.4237 -29.5996 -9.44098 TIMING: 42017500 CPU: 32258.4, 0.00963552/step Wall: 32258.4, 0.00963552/step, 21.3654 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42017500 1889.8357 10273.8725 6889.5197 100.2823 -81474.5972 807.6489 0.0000 0.0000 24444.4503 -37068.9878 310.6433 -61513.4380 -36880.3854 310.0246 -207.9335 -178.8820 351256.4252 -24.4592 -25.4727 PRESSURE: 42018000 358.312 -440.823 212.311 -440.823 -325.752 190.925 212.311 190.925 -535.11 GPRESSURE: 42018000 382.86 -479.62 176.744 -243.038 -248.97 283.444 120.779 125.871 -529.898 PRESSAVG: 42018000 -76.7317 -49.1802 5.39062 -49.1802 54.325 1.50699 5.39062 1.50699 -0.519253 GPRESSAVG: 42018000 -75.5655 -46.9835 5.94263 -48.7711 54.1109 2.1128 6.4246 -0.652552 -1.29734 TIMING: 42018000 CPU: 32263.2, 0.0095919/step Wall: 32263.2, 0.00959191/step, 21.2674 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42018000 1942.9349 10397.0363 6841.3424 106.1051 -81566.8337 800.0177 0.0000 0.0000 24266.1684 -37213.2290 308.3776 -61479.3974 -37036.8268 309.5222 -167.5169 -132.0024 349996.6466 -7.6420 -7.5840 PRESSURE: 42018500 153.462 334.814 135.502 334.814 74.3571 54.1732 135.502 54.1732 -81.6237 GPRESSURE: 42018500 191.029 546.051 126.499 96.285 120.394 4.63769 240.202 80.9646 -103.335 PRESSAVG: 42018500 17.8777 -23.2774 16.203 -23.2774 25.9424 17.8595 16.203 17.8595 -38.0821 GPRESSAVG: 42018500 19.7205 -23.1497 15.5801 -23.1406 23.6982 17.1853 14.8134 17.0582 -37.8043 TIMING: 42018500 CPU: 32268, 0.00964771/step Wall: 32268, 0.00964771/step, 21.3898 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42018500 1937.3709 10458.8606 6985.6279 97.7304 -81626.0861 784.7044 0.0000 0.0000 24474.6986 -36887.0933 311.0277 -61361.7919 -36714.7286 309.6929 48.7317 69.3627 349234.5036 1.9126 1.8715 LDB: ============= START OF LOAD BALANCING ============== 32270.2 LDB: ============== END OF LOAD BALANCING =============== 32270.2 LDB: =============== DONE WITH MIGRATION ================ 32270.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32270.6 LDB: Largest compute 107 load 0.042509 is 12.8% of average load 0.331023 LDB: Average compute 0.012463 is 3.8% of average load 0.331023 LDB: TIME 32270.6 LOAD: AVG 0.331023 MAX 0.355795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32270.6 LOAD: AVG 0.331023 MAX 0.355795 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32270.6 LOAD: AVG 0.331023 MAX 0.350154 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32270.6 LDB: =============== DONE WITH MIGRATION ================ 32270.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42019000 -78.1897 -121.297 -228.703 -121.297 143.501 50.1515 -228.703 50.1515 -358.337 GPRESSURE: 42019000 -202.243 16.872 -127.608 -149.718 254.748 -35.9869 -189.999 85.4819 -292.491 PRESSAVG: 42019000 -13.3797 -15.3977 8.98106 -15.3977 65.7417 0.313988 8.98106 0.313988 -20.6025 GPRESSAVG: 42019000 -12.6208 -16.5345 9.53336 -15.4913 65.876 -0.113553 9.33023 1.2817 -19.9984 TIMING: 42019000 CPU: 32272.8, 0.00965912/step Wall: 32272.8, 0.00965912/step, 21.4137 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42019000 1869.5286 10466.1176 6890.9482 77.8747 -81466.2497 636.7966 0.0000 0.0000 24489.3611 -37035.6228 311.2140 -61524.9839 -36845.5429 310.6770 -97.6754 -79.9952 351200.9820 10.5865 11.0856 PRESSURE: 42019500 120.382 -272.372 -70.8115 -272.372 59.7906 569.173 -70.8115 569.173 -274.87 GPRESSURE: 42019500 175.424 -170.591 -30.1181 -292.063 151.22 556.875 99.1193 359.943 -389.662 PRESSAVG: 42019500 -0.552013 -12.273 -31.2946 -12.273 -10.4396 12.3052 -31.2946 12.3052 34.1336 GPRESSAVG: 42019500 0.19089 -14.151 -33.3452 -10.6315 -11.4233 13.6256 -30.735 9.77382 34.2412 TIMING: 42019500 CPU: 32277.7, 0.00968278/step Wall: 32277.7, 0.00968278/step, 21.4648 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42019500 1838.6443 10415.6791 6808.5096 93.3174 -81321.2085 656.4231 0.0000 0.0000 24181.1099 -37327.5252 307.2967 -61508.6350 -37153.1212 309.3153 -31.5659 -21.0060 351015.7054 7.7140 7.6696 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 -285.556 -32.3409 -63.0804 -32.3409 156.029 157.425 -63.0804 157.425 481.324 GPRESSURE: 42020000 -99.2933 -28.678 -5.18364 -68.8397 128.255 99.8465 -11.6932 169.157 423.232 PRESSAVG: 42020000 -41.2107 12.8687 -24.9541 12.8687 52.448 5.47777 -24.9541 5.47777 -2.4997 GPRESSAVG: 42020000 -43.4781 11.7592 -24.3039 12.0894 50.1193 4.89461 -23.8777 8.81221 -1.4447 TIMING: 42020000 CPU: 32282.5, 0.00973729/step Wall: 32282.5, 0.00973728/step, 21.5843 hours remaining, 3932.792969 MB of memory 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 1855.1450 10505.9628 6911.1263 93.2005 -81468.6677 693.9032 0.0000 0.0000 24482.3638 -36926.9661 311.1251 -61409.3299 -36750.8668 309.9266 117.2655 150.7311 351448.6786 2.9125 1.7322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42020000 LDB: ============= START OF LOAD BALANCING ============== 32285.7 LDB: ============== END OF LOAD BALANCING =============== 32285.7 LDB: =============== DONE WITH MIGRATION ================ 32285.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32286.1 LDB: Largest compute 2561 load 0.041400 is 12.6% of average load 0.329072 LDB: Average compute 0.012441 is 3.8% of average load 0.329072 LDB: TIME 32286.1 LOAD: AVG 0.329072 MAX 0.352576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32286.1 LOAD: AVG 0.329072 MAX 0.352576 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32286.1 LOAD: AVG 0.329072 MAX 0.347584 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32286.1 LDB: =============== DONE WITH MIGRATION ================ 32286.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42020500 509.861 75.0881 -262.983 75.0881 41.5661 -146.35 -262.983 -146.35 60.8809 GPRESSURE: 42020500 533.552 114.436 -162.711 98.6538 73.3481 -229.892 -183.264 -39.7828 51.6533 PRESSAVG: 42020500 -60.848 14.7531 7.39514 14.7531 41.7432 35.3153 7.39514 35.3153 29.38 GPRESSAVG: 42020500 -58.9823 14.8083 6.51035 14.7333 43.4417 34.6072 7.22305 34.4166 28.619 TIMING: 42020500 CPU: 32287.4, 0.0096577/step Wall: 32287.4, 0.0096577/step, 21.4066 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42020500 1897.1474 10517.4848 6908.4457 104.7519 -81294.3047 691.0223 0.0000 0.0000 24304.6479 -36870.8048 308.8666 -61175.4527 -36685.4003 310.5439 204.1026 219.5178 350916.8969 3.4250 4.3595 PRESSURE: 42021000 330.9 -218.985 318.882 -218.985 347.252 107.967 318.882 107.967 44.8536 GPRESSURE: 42021000 263.291 -204.055 199.748 -124.011 335.247 250.032 397.828 219.294 74.1016 PRESSAVG: 42021000 -10.5277 24.3925 -15.2422 24.3925 15.259 39.1261 -15.2422 39.1261 7.36917 GPRESSAVG: 42021000 -11.5797 24.1303 -17.1891 24.2727 13.5811 38.8914 -15.2121 40.8002 7.40283 TIMING: 42021000 CPU: 32292.2, 0.00967167/step Wall: 32292.2, 0.00967167/step, 21.4362 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42021000 1899.3262 10481.8240 6897.3924 80.9195 -81376.9949 585.6303 0.0000 0.0000 24525.5142 -36906.3883 311.6734 -61431.9025 -36730.4689 310.8634 241.0021 224.2132 349834.4709 4.0335 3.1347 PRESSURE: 42021500 -258.752 -12.3339 -214.984 -12.3339 405.246 18.8055 -214.984 18.8055 -993.115 GPRESSURE: 42021500 -310.002 -80.3528 -214.599 -43.8477 356.177 55.6268 -200.788 -95.0637 -849.337 PRESSAVG: 42021500 -46.8688 -1.88164 -4.7211 -1.88164 4.25313 31.2081 -4.7211 31.2081 3.39669 GPRESSAVG: 42021500 -48.7183 -3.48514 -3.80057 -1.06485 5.1549 31.6503 -2.99477 29.5006 2.56967 TIMING: 42021500 CPU: 32297, 0.00964276/step Wall: 32297, 0.00964276/step, 21.3708 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42021500 1869.4291 10395.2559 6872.1715 92.5831 -81344.2085 579.6589 0.0000 0.0000 24529.7574 -37005.3526 311.7273 -61535.1100 -36831.1477 310.8351 -282.2072 -267.7204 351444.2747 -13.0730 -13.6646 LDB: ============= START OF LOAD BALANCING ============== 32301.2 LDB: ============== END OF LOAD BALANCING =============== 32301.2 LDB: =============== DONE WITH MIGRATION ================ 32301.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32301.5 LDB: Largest compute 78 load 0.044937 is 13.6% of average load 0.329386 LDB: Average compute 0.012440 is 3.8% of average load 0.329386 LDB: TIME 32301.6 LOAD: AVG 0.329386 MAX 0.352588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32301.6 LOAD: AVG 0.329386 MAX 0.352588 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32301.6 LOAD: AVG 0.329386 MAX 0.347339 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32301.6 LDB: =============== DONE WITH MIGRATION ================ 32301.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42022000 -349.535 -7.27405 321.911 -7.27405 -272.091 -130.877 321.911 -130.877 -123.527 GPRESSURE: 42022000 -259.649 163.693 320.775 100.438 -257.568 -48.2558 332.727 -113.704 -210.565 PRESSAVG: 42022000 5.52983 -9.2875 54.6219 -9.2875 20.489 21.0814 54.6219 21.0814 6.55588 GPRESSAVG: 42022000 6.62834 -8.6896 51.8675 -9.6802 19.7833 21.7753 54.2958 20.5757 5.51537 TIMING: 42022000 CPU: 32301.9, 0.00972499/step Wall: 32301.9, 0.00972499/step, 21.5517 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42022000 1907.9175 10423.9948 6848.6962 93.3456 -81207.4204 574.9162 0.0000 0.0000 24569.5031 -36789.0471 312.2324 -61358.5502 -36597.1540 311.6011 -248.3845 -242.5940 350538.1952 10.8582 10.6423 PRESSURE: 42022500 -332.21 196.165 234.976 196.165 349.187 173.047 234.976 173.047 -397.223 GPRESSURE: 42022500 -389.411 79.2252 283.677 85.2366 294.69 102.063 229.552 97.6477 -241.506 PRESSAVG: 42022500 -26.9504 55.3353 34.6796 55.3353 22.9807 9.79294 34.6796 9.79294 -4.17491 GPRESSAVG: 42022500 -27.1493 53.5156 35.7612 55.433 22.7274 10.6315 33.2793 11.3904 -3.84816 TIMING: 42022500 CPU: 32306.7, 0.00961187/step Wall: 32306.7, 0.00961187/step, 21.2996 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42022500 1901.1446 10496.3698 6878.9145 91.5053 -81308.2634 549.2689 0.0000 0.0000 24495.5021 -36895.5582 311.2920 -61391.0603 -36724.4961 311.0183 -126.7486 -112.0757 350653.1585 -2.7149 -2.7567 PRESSURE: 42023000 -363.994 221.393 327.395 221.393 -75.9453 202.878 327.395 202.878 203.595 GPRESSURE: 42023000 -238.827 133.198 179.112 152.717 -83.6464 254.812 308.673 158.217 179.932 PRESSAVG: 42023000 -30.5036 18.7158 34.3535 18.7158 13.2875 -18.4443 34.3535 -18.4443 -5.6202 GPRESSAVG: 42023000 -30.3021 20.0425 31.9327 16.5524 13.1883 -19.3708 32.217 -18.7209 -5.01045 TIMING: 42023000 CPU: 32311.5, 0.00957647/step Wall: 32311.5, 0.00957647/step, 21.2199 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42023000 1873.9261 10471.6766 6866.9209 78.2497 -81203.5629 415.1158 0.0000 0.0000 24396.0571 -37101.6167 310.0283 -61497.6738 -36933.5865 310.1553 -78.7814 -47.5136 351779.6696 -7.6121 -7.3748 LDB: ============= START OF LOAD BALANCING ============== 32316.5 LDB: ============== END OF LOAD BALANCING =============== 32316.5 LDB: =============== DONE WITH MIGRATION ================ 32316.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32316.9 LDB: Largest compute 78 load 0.045004 is 13.6% of average load 0.329742 LDB: Average compute 0.012437 is 3.8% of average load 0.329742 LDB: TIME 32316.9 LOAD: AVG 0.329742 MAX 0.356353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32316.9 LOAD: AVG 0.329742 MAX 0.356353 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32316.9 LOAD: AVG 0.329742 MAX 0.346766 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32316.9 LDB: =============== DONE WITH MIGRATION ================ 32316.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42023500 177.189 230.794 36.6213 230.794 -136.713 -3.54317 36.6213 -3.54317 -14.3981 GPRESSURE: 42023500 345.376 381.413 -35.0068 178.944 -189.802 52.5892 -46.6719 -181.636 -21.4867 PRESSAVG: 42023500 -11.7177 -5.13282 11.9855 -5.13282 32.7801 26.9858 11.9855 26.9858 -1.19285 GPRESSAVG: 42023500 -11.0516 -3.05722 11.4497 -4.89469 32.076 27.1326 11.2376 26.1719 -0.696132 TIMING: 42023500 CPU: 32316.3, 0.00962909/step Wall: 32316.3, 0.00962909/step, 21.3351 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42023500 1864.5616 10348.5201 6928.8597 97.9623 -81646.6564 745.1661 0.0000 0.0000 24450.3381 -37211.2485 310.7181 -61661.5865 -37029.2952 309.7837 8.6926 44.6957 350055.9802 6.6232 6.7761 PRESSURE: 42024000 110.161 114.592 240.572 114.592 312.924 209.678 240.572 209.678 453.701 GPRESSURE: 42024000 196.718 309.215 198.259 28.9246 294.022 323.063 155.304 150.48 439.748 PRESSAVG: 42024000 -97.3841 33.6349 -24.5583 33.6349 21.7424 46.066 -24.5583 46.066 4.18272 GPRESSAVG: 42024000 -97.9158 32.5897 -25.5903 33.0244 21.469 45.2417 -24.4729 46.9487 2.21578 TIMING: 42024000 CPU: 32321.1, 0.00964107/step Wall: 32321.1, 0.00964107/step, 21.3603 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42024000 1897.5890 10415.9800 6900.6167 94.3103 -81570.0490 719.6749 0.0000 0.0000 24493.7982 -37048.0798 311.2704 -61541.8781 -36865.9321 309.9355 292.2619 310.1626 350123.1943 -23.8197 -24.7437 PRESSURE: 42024500 369.783 350.049 -281.405 350.049 399.006 -68.3119 -281.405 -68.3119 7.13582 GPRESSURE: 42024500 451.331 133.672 -320.3 399.615 331.215 -201.882 -151.129 138.38 44.1784 PRESSAVG: 42024500 41.2847 61.8927 41.1909 61.8927 -14.9866 62.9158 41.1909 62.9158 -38.3427 GPRESSAVG: 42024500 41.098 63.1212 41.8752 60.9725 -15.7773 62.1992 41.5355 63.4441 -39.5876 TIMING: 42024500 CPU: 32325.9, 0.00961587/step Wall: 32325.9, 0.00961587/step, 21.3032 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42024500 1874.6294 10381.1746 6897.3040 101.7314 -81332.3259 733.9633 0.0000 0.0000 24254.5205 -37089.0027 308.2296 -61343.5233 -36911.2671 310.1086 258.6418 275.5749 351835.1217 -4.0148 -4.7556 LDB: ============= START OF LOAD BALANCING ============== 32331.9 LDB: ============== END OF LOAD BALANCING =============== 32331.9 LDB: =============== DONE WITH MIGRATION ================ 32331.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32332.3 LDB: Largest compute 78 load 0.043575 is 13.2% of average load 0.329419 LDB: Average compute 0.012445 is 3.8% of average load 0.329419 LDB: TIME 32332.3 LOAD: AVG 0.329419 MAX 0.349195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32332.3 LOAD: AVG 0.329419 MAX 0.349195 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32332.3 LOAD: AVG 0.329419 MAX 0.348044 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32332.3 LDB: =============== DONE WITH MIGRATION ================ 32332.3 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 549.632 -123.807 28.8288 -123.807 587.808 -166.38 28.8288 -166.38 283.013 GPRESSURE: 42025000 469.841 -172.228 -86.8252 -122.883 671.458 -181.92 44.5808 -151.072 373.358 PRESSAVG: 42025000 26.694 -7.53431 -36.799 -7.53431 -44.4784 2.35341 -36.799 2.35341 -9.06213 GPRESSAVG: 42025000 26.2106 -7.88812 -36.8591 -9.23578 -43.693 1.603 -37.3563 3.48523 -10.516 TIMING: 42025000 CPU: 32330.7, 0.00962986/step Wall: 32330.7, 0.00962986/step, 21.3328 hours remaining, 3932.792969 MB of memory 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 1919.1773 10446.6402 6951.7819 89.4509 -81342.2358 666.3589 0.0000 0.0000 24350.7255 -36918.1011 309.4522 -61268.8267 -36739.0807 309.9340 473.4842 504.8858 350243.6380 -8.9488 -9.3328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42025000 PRESSURE: 42025500 171.107 -283.23 -33.1877 -283.23 471.5 -22.1417 -33.1877 -22.1417 32.028 GPRESSURE: 42025500 -5.02938 -125.08 -71.938 -148.296 511.513 -90.4697 304.481 96.1864 198.367 PRESSAVG: 42025500 -22.2543 -10.5914 -4.60598 -10.5914 -52.3942 93.2938 -4.60598 93.2938 8.48634 GPRESSAVG: 42025500 -21.9166 -9.91002 -4.96965 -10.3067 -50.6439 92.6791 -3.55459 96.3914 9.51883 TIMING: 42025500 CPU: 32335.5, 0.00961941/step Wall: 32335.5, 0.00961941/step, 21.3083 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42025500 1971.9545 10475.9596 6873.0174 91.5574 -81249.1245 542.0181 0.0000 0.0000 24474.7136 -36819.9039 311.0278 -61294.6175 -36637.2741 311.6115 224.8782 234.9504 350127.4427 -22.0540 -21.0139 PRESSURE: 42026000 -412.727 70.1455 -213.223 70.1455 205.386 297.054 -213.223 297.054 -525.439 GPRESSURE: 42026000 -393.663 70.4969 -184.868 -107.132 120.238 259.507 -391.732 245.63 -384.627 PRESSAVG: 42026000 59.4003 0.841072 28.0827 0.841072 -61.0611 -14.7566 28.0827 -14.7566 27.9385 GPRESSAVG: 42026000 58.6393 1.01949 29.46 1.05059 -60.3843 -16.0122 25.2838 -16.0129 27.1661 TIMING: 42026000 CPU: 32340.4, 0.0096059/step Wall: 32340.4, 0.0096059/step, 21.2771 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42026000 1941.6938 10439.8788 6920.3342 89.6729 -81101.8843 523.4751 0.0000 0.0000 24581.1013 -36605.7282 312.3798 -61186.8295 -36427.7904 310.5439 -244.2598 -219.3508 351660.4935 8.7592 8.4737 PRESSURE: 42026500 236.13 -19.853 -305.59 -19.853 44.3421 30.8995 -305.59 30.8995 111.58 GPRESSURE: 42026500 222.081 145.955 -286.055 -66.5151 57.499 118.057 -589.696 -34.7308 161.068 PRESSAVG: 42026500 -34.9066 18.6366 -10.9308 18.6366 19.774 29.9014 -10.9308 29.9014 -1.6189 GPRESSAVG: 42026500 -34.463 17.2625 -10.5405 19.2355 18.039 30.4125 -9.77442 28.2718 -0.939288 TIMING: 42026500 CPU: 32345.1, 0.00956727/step Wall: 32345.1, 0.00956727/step, 21.1902 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42026500 1908.2060 10416.0593 6914.3030 104.1036 -81359.7147 780.9285 0.0000 0.0000 24479.2155 -36756.8988 311.0851 -61236.1143 -36572.7270 311.8882 130.6839 146.8828 349308.9221 -5.5838 -5.7878 LDB: ============= START OF LOAD BALANCING ============== 32347.3 LDB: ============== END OF LOAD BALANCING =============== 32347.3 LDB: =============== DONE WITH MIGRATION ================ 32347.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32347.7 LDB: Largest compute 78 load 0.043456 is 13.2% of average load 0.328399 LDB: Average compute 0.012424 is 3.8% of average load 0.328399 LDB: TIME 32347.7 LOAD: AVG 0.328399 MAX 0.357613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32347.7 LOAD: AVG 0.328399 MAX 0.357613 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32347.7 LOAD: AVG 0.328399 MAX 0.347896 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32347.7 LDB: =============== DONE WITH MIGRATION ================ 32347.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42027000 -395.874 -125.014 -141.712 -125.014 55.584 -67.4014 -141.712 -67.4014 192.095 GPRESSURE: 42027000 -379.899 -182.577 -271.028 -110.539 14.5425 -8.65808 -55.3653 104.052 267.431 PRESSAVG: 42027000 16.1825 11.9888 11.0503 11.9888 17.649 -5.8457 11.0503 -5.8457 32.3533 GPRESSAVG: 42027000 17.1034 13.1139 10.7028 8.39125 16.8742 -5.02174 9.72501 -7.55141 32.574 TIMING: 42027000 CPU: 32349.9, 0.00957842/step Wall: 32349.9, 0.00957842/step, 21.2135 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42027000 1902.6695 10489.4344 6885.6804 90.0265 -80984.0280 402.9222 0.0000 0.0000 24376.1225 -36837.1724 309.7749 -61213.2949 -36651.7282 311.1341 -49.3983 -32.6421 349529.6472 22.0616 22.1839 PRESSURE: 42027500 77.3245 -169.412 -254.728 -169.412 -455.726 -169.601 -254.728 -169.601 -326.91 GPRESSURE: 42027500 15.6089 6.48415 -280.223 -88.9189 -409.063 -4.56121 -184.964 -24.8002 -281.359 PRESSAVG: 42027500 13.2182 53.8141 60.1948 53.8141 34.3781 12.7981 60.1948 12.7981 19.552 GPRESSAVG: 42027500 14.4857 53.6324 58.1406 56.8788 34.9929 12.4336 61.2903 13.4744 19.0989 TIMING: 42027500 CPU: 32354.7, 0.00953218/step Wall: 32354.7, 0.00953218/step, 21.1098 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42027500 1910.4690 10367.2935 6823.4597 96.6047 -81432.6594 650.0939 0.0000 0.0000 24657.2087 -36927.5299 313.3470 -61584.7386 -36744.5273 311.0916 -235.1035 -224.9374 350572.9410 22.3828 22.8592 PRESSURE: 42028000 -288.936 381.73 -6.48962 381.73 -165.917 -125.884 -6.48962 -125.884 -158.914 GPRESSURE: 42028000 -296.582 366.761 -4.29517 239.753 -29.1737 -76.8957 155.237 -35.6023 -138.556 PRESSAVG: 42028000 1.07299 6.04564 53.6497 6.04564 10.0805 38.8996 53.6497 38.8996 47.647 GPRESSAVG: 42028000 -0.551777 5.55843 54.3145 4.06219 10.511 39.8337 55.0891 40.2548 49.1697 TIMING: 42028000 CPU: 32359.5, 0.00959389/step Wall: 32359.5, 0.00959389/step, 21.2451 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42028000 1887.3027 10417.7383 6893.9279 93.7116 -81476.4298 530.2152 0.0000 0.0000 24302.9050 -37350.6291 308.8445 -61653.5341 -37173.4784 310.3468 -204.5889 -154.7704 349561.5334 19.6002 19.7097 LDB: ============= START OF LOAD BALANCING ============== 32362.6 LDB: ============== END OF LOAD BALANCING =============== 32362.6 LDB: =============== DONE WITH MIGRATION ================ 32362.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32363 LDB: Largest compute 78 load 0.043981 is 13.4% of average load 0.328864 LDB: Average compute 0.012449 is 3.8% of average load 0.328864 LDB: TIME 32363 LOAD: AVG 0.328864 MAX 0.354385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32363 LOAD: AVG 0.328864 MAX 0.354385 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32363 LOAD: AVG 0.328864 MAX 0.347754 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32363 LDB: =============== DONE WITH MIGRATION ================ 32363 Info: useSync: 1 useProxySync: 0 PRESSURE: 42028500 166.997 116.222 -88.7488 116.222 405.797 -238.011 -88.7488 -238.011 -85.227 GPRESSURE: 42028500 139.035 24.2741 153.433 -215.024 381.783 -260.4 -141.457 -136.354 -6.62061 PRESSAVG: 42028500 -8.97515 -5.65095 23.2076 -5.65095 1.10871 -15.6923 23.2076 -15.6923 -25.0593 GPRESSAVG: 42028500 -8.98822 -4.24918 23.2879 -7.32997 1.665 -15.992 22.7154 -15.3846 -25.5143 TIMING: 42028500 CPU: 32364.3, 0.00959992/step Wall: 32364.3, 0.00959992/step, 21.2572 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42028500 1904.6608 10501.2700 6869.9926 83.9556 -81392.8150 662.7209 0.0000 0.0000 24429.4509 -36940.7643 310.4526 -61370.2152 -36768.6233 310.6119 162.5222 171.3991 351011.6945 -10.9753 -10.9459 PRESSURE: 42029000 -9.09146 -395.733 311.232 -395.733 -91.4839 232.326 311.232 232.326 -100.897 GPRESSURE: 42029000 225.211 -366.556 385.978 -356.137 -183.316 120.79 156.039 230.021 -116.396 PRESSAVG: 42029000 21.074 -10.8477 32.6605 -10.8477 2.47381 9.20041 32.6605 9.20041 2.57149 GPRESSAVG: 42029000 22.5078 -10.2726 32.8539 -9.40419 1.59245 8.38572 32.3721 9.33605 2.1885 TIMING: 42029000 CPU: 32369.1, 0.00953137/step Wall: 32369.1, 0.00953136/step, 21.104 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42029000 1961.8905 10457.3716 6887.2901 89.2300 -81350.8570 552.0434 0.0000 0.0000 24448.4547 -36954.5768 310.6941 -61403.0315 -36782.4225 310.1915 -67.1573 -24.8335 350751.9023 8.7064 8.7629 PRESSURE: 42029500 -45.6322 -120.76 4.66266 -120.76 101.988 -93.15 4.66266 -93.15 -254.583 GPRESSURE: 42029500 -80.4958 -97.2511 33.5043 -194.912 109.487 45.1807 -203.243 -100.86 -99.9861 PRESSAVG: 42029500 27.6805 -24.536 44.2055 -24.536 -21.0529 2.89291 44.2055 2.89291 -24.0137 GPRESSAVG: 42029500 25.7724 -22.6957 43.6958 -25.5609 -20.6631 2.99511 42.5484 2.92643 -24.016 TIMING: 42029500 CPU: 32373.9, 0.00963477/step Wall: 32373.9, 0.00963477/step, 21.3316 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42029500 1922.0523 10462.6472 6886.1164 86.0354 -81509.4206 619.9400 0.0000 0.0000 24350.8997 -37181.7297 309.4544 -61532.6294 -36999.5129 310.5473 -66.0757 -23.6651 349963.3124 -5.7954 -6.3022 LDB: ============= START OF LOAD BALANCING ============== 32378 LDB: ============== END OF LOAD BALANCING =============== 32378 LDB: =============== DONE WITH MIGRATION ================ 32378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32378.4 LDB: Largest compute 2463 load 0.041559 is 12.6% of average load 0.330122 LDB: Average compute 0.012501 is 3.8% of average load 0.330122 LDB: TIME 32378.4 LOAD: AVG 0.330122 MAX 0.35088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32378.4 LOAD: AVG 0.330122 MAX 0.35088 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32378.4 LOAD: AVG 0.330122 MAX 0.349467 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32378.4 LDB: =============== DONE WITH MIGRATION ================ 32378.4 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 -0.188836 -267.949 -137.356 -267.949 -577.76 183.194 -137.356 183.194 -19.0516 GPRESSURE: 42030000 76.3042 -254.226 -113.277 -180.799 -583.429 363.575 -285.292 128.562 -23.0311 PRESSAVG: 42030000 23.6961 13.0227 32.8928 13.0227 -55.9749 5.95457 32.8928 5.95457 -19.7876 GPRESSAVG: 42030000 25.4717 13.009 33.5659 15.5205 -56.7283 8.1766 33.4024 3.99593 -19.5188 TIMING: 42030000 CPU: 32378.7, 0.00967254/step Wall: 32378.7, 0.00967254/step, 21.4139 hours remaining, 3932.792969 MB of memory 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 1873.7841 10550.0358 6872.1354 94.8597 -81543.3616 601.2996 0.0000 0.0000 24552.9021 -36998.3449 312.0215 -61551.2470 -36823.1796 310.4464 -199.0001 -176.7185 348157.6807 -17.3555 -16.9252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42030000 PRESSURE: 42030500 576.621 119.381 -79.1661 119.381 376.796 -205.32 -79.1661 -205.32 192.14 GPRESSURE: 42030500 566.891 204.743 -69.6755 -32.0107 453.678 -261.083 38.5013 -274.902 144.785 PRESSAVG: 42030500 51.0455 -36.3012 57.2392 -36.3012 -97.3258 -16.4065 57.2392 -16.4065 -5.55824 GPRESSAVG: 42030500 50.9461 -33.8885 55.8542 -36.7611 -96.6798 -18.1629 58.8686 -18.1508 -3.86751 TIMING: 42030500 CPU: 32383.5, 0.00957191/step Wall: 32383.5, 0.0095719/step, 21.1898 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42030500 1849.1236 10463.2320 6929.5292 82.2185 -81637.1274 918.2587 0.0000 0.0000 24249.9317 -37144.8337 308.1713 -61394.7654 -36982.6891 310.6072 381.8523 388.4513 348793.1585 -17.2795 -16.5338 PRESSURE: 42031000 -366.027 -244.77 -79.8295 -244.77 617.847 592.142 -79.8295 592.142 -81.329 GPRESSURE: 42031000 -354.814 -160.344 -80.9018 -267.397 609.643 443.824 34.8182 520.913 -3.94113 PRESSAVG: 42031000 -0.853674 -31.7843 78.2106 -31.7843 6.75396 -15.9911 78.2106 -15.9911 -27.608 GPRESSAVG: 42031000 -1.254 -33.1711 78.7785 -30.7732 6.86131 -16.1171 76.0226 -15.4024 -27.3046 TIMING: 42031000 CPU: 32388.3, 0.00961391/step Wall: 32388.3, 0.00961391/step, 21.2815 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42031000 1922.9156 10387.7136 6924.1205 106.4498 -81744.6639 866.7719 0.0000 0.0000 24184.7722 -37351.9202 307.3432 -61536.6924 -37176.6382 309.0327 56.8302 83.6294 350368.2964 -7.2359 -7.2324 LDB: ============= START OF LOAD BALANCING ============== 32393.4 LDB: ============== END OF LOAD BALANCING =============== 32393.4 LDB: =============== DONE WITH MIGRATION ================ 32393.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32393.8 LDB: Largest compute 77 load 0.044626 is 13.5% of average load 0.330151 LDB: Average compute 0.012410 is 3.8% of average load 0.330151 LDB: TIME 32393.8 LOAD: AVG 0.330151 MAX 0.354395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32393.8 LOAD: AVG 0.330151 MAX 0.354395 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32393.8 LOAD: AVG 0.330151 MAX 0.349434 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32393.8 LDB: =============== DONE WITH MIGRATION ================ 32393.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42031500 -489.064 95.9913 73.1128 95.9913 -104.205 -288.56 73.1128 -288.56 -405.234 GPRESSURE: 42031500 -527.287 150.451 63.0075 151.065 -213.279 -194.479 50.9615 -267.415 -231.996 PRESSAVG: 42031500 40.2781 -28.6806 63.0501 -28.6806 -28.5444 12.4262 63.0501 12.4262 1.79867 GPRESSAVG: 42031500 39.8991 -31.4962 63.6119 -27.1419 -27.9641 13.0353 64.6938 14.9326 2.01677 TIMING: 42031500 CPU: 32393.2, 0.00970456/step Wall: 32393.2, 0.00970456/step, 21.4808 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42031500 1942.8890 10407.4240 6895.2641 95.6512 -81538.1973 514.3749 0.0000 0.0000 24344.0932 -37338.5011 309.3679 -61682.5942 -37161.0053 309.2035 -332.8345 -324.1874 350161.9302 4.5108 4.6506 PRESSURE: 42032000 130.603 -39.5784 19.5005 -39.5784 -120.237 426.458 19.5005 426.458 -69.2182 GPRESSURE: 42032000 173.81 -159.008 92.2626 43.043 -46.2551 356.224 154.789 246.706 -94.8378 PRESSAVG: 42032000 50.4974 -17.1923 26.8658 -17.1923 -27.9916 8.76211 26.8658 8.76211 13.9206 GPRESSAVG: 42032000 49.501 -16.1661 28.7313 -17.2163 -28.069 10.7054 26.8184 8.14591 14.3648 TIMING: 42032000 CPU: 32398, 0.00969505/step Wall: 32398, 0.00969505/step, 21.4584 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42032000 1855.0959 10497.0889 6880.6987 97.0898 -81552.4441 706.2152 0.0000 0.0000 24430.7821 -37085.4735 310.4696 -61516.2555 -36904.9830 310.1795 -19.6175 10.9059 349949.7363 12.1421 11.9323 PRESSURE: 42032500 179.579 292.843 4.63061 292.843 269.042 30.6426 4.63061 30.6426 206.953 GPRESSURE: 42032500 144.742 434.27 -18.0753 229.907 297.666 144.862 30.1905 -127.908 283.286 PRESSAVG: 42032500 55.9206 42.9616 56.9486 42.9616 4.83815 25.2818 56.9486 25.2818 20.5703 GPRESSAVG: 42032500 55.0367 43.3659 56.6797 43.5816 2.97972 26.0687 56.3214 23.7052 21.328 TIMING: 42032500 CPU: 32402.8, 0.00962926/step Wall: 32402.8, 0.00962926/step, 21.3114 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42032500 1867.4423 10422.3709 6905.5473 80.5075 -81341.9320 490.3092 0.0000 0.0000 24522.7093 -37053.0454 311.6378 -61575.7548 -36883.2397 310.7573 218.5245 241.8981 349866.2066 27.1097 26.4482 LDB: ============= START OF LOAD BALANCING ============== 32408.8 LDB: ============== END OF LOAD BALANCING =============== 32408.8 LDB: =============== DONE WITH MIGRATION ================ 32408.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32409.2 LDB: Largest compute 78 load 0.043301 is 13.1% of average load 0.331598 LDB: Average compute 0.012478 is 3.8% of average load 0.331598 LDB: TIME 32409.2 LOAD: AVG 0.331598 MAX 0.363045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32409.2 LOAD: AVG 0.331598 MAX 0.363045 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32409.2 LOAD: AVG 0.331598 MAX 0.351214 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32409.2 LDB: =============== DONE WITH MIGRATION ================ 32409.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42033000 106.493 295.347 10.0843 295.347 124.523 -648.762 10.0843 -648.762 -211.517 GPRESSURE: 42033000 302.877 206.091 120.38 108.432 39.9977 -610.398 -63.5457 -471.326 -205.698 PRESSAVG: 42033000 0.631874 -19.8805 14.6728 -19.8805 -21.8276 32.9602 14.6728 32.9602 -1.22769 GPRESSAVG: 42033000 1.84517 -18.9582 13.9742 -19.4127 -20.8722 31.2572 16.6453 34.7475 0.354747 TIMING: 42033000 CPU: 32407.6, 0.00961532/step Wall: 32407.6, 0.00961532/step, 21.2792 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42033000 1956.1826 10346.2617 6895.1511 95.9344 -81178.3101 426.9269 0.0000 0.0000 24416.9708 -37040.8826 310.2940 -61457.8533 -36859.0802 310.1693 6.4996 45.7255 349606.4266 -7.4745 -6.2241 PRESSURE: 42033500 252.889 -33.5885 221.693 -33.5885 -36.3757 49.3499 221.693 49.3499 -707.186 GPRESSURE: 42033500 338.618 205.815 236.405 -30.6345 -59.2928 72.003 231.466 285.27 -720.011 PRESSAVG: 42033500 15.4274 -3.73151 44.782 -3.73151 -7.41605 -20.2271 44.782 -20.2271 -16.2795 GPRESSAVG: 42033500 16.3114 -3.08351 45.7 -2.64527 -7.09336 -19.2638 43.7004 -22.7141 -16.8516 TIMING: 42033500 CPU: 32412.4, 0.00958791/step Wall: 32412.4, 0.00958791/step, 21.2172 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42033500 1906.7448 10450.6760 6898.8666 82.7695 -81251.6516 403.0517 0.0000 0.0000 24272.3500 -37237.1930 308.4562 -61509.5430 -37067.4762 310.3876 -163.5577 -146.8952 349013.5484 -2.7560 -2.5445 PRESSURE: 42034000 489.217 258.458 109.226 258.458 618.579 246.808 109.226 246.808 574.829 GPRESSURE: 42034000 460.951 283.367 124.179 315.865 645.796 150.449 215.008 164.669 599.317 PRESSAVG: 42034000 -5.0994 25.1546 -18.1842 25.1546 -0.112075 58.54 -18.1842 58.54 -4.77368 GPRESSAVG: 42034000 -4.01951 25.1746 -19.094 25.6671 -0.712575 60.0747 -16.7204 56.0506 -4.59835 TIMING: 42034000 CPU: 32417.2, 0.00962425/step Wall: 32417.2, 0.00962425/step, 21.2963 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42034000 1922.9217 10392.9088 6859.0001 101.9418 -81741.1112 862.5467 0.0000 0.0000 24230.6938 -37371.0982 307.9268 -61601.7921 -37202.5193 308.6988 560.8748 568.6881 350006.1453 -3.3284 -3.1101 PRESSURE: 42034500 -13.6705 -85.5518 273.649 -85.5518 564.985 154.353 273.649 154.353 282.096 GPRESSURE: 42034500 116.552 -21.3683 239.163 -312.772 459.884 223.251 405.496 205.792 285.421 PRESSAVG: 42034500 -11.5039 16.1234 -23.5203 16.1234 -25.3337 30.3562 -23.5203 30.3562 10.3399 GPRESSAVG: 42034500 -12.1236 14.7268 -23.7161 15.3896 -26.0092 28.9518 -23.5375 33.4458 9.88013 TIMING: 42034500 CPU: 32422, 0.00956558/step Wall: 32422, 0.00956558/step, 21.1652 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42034500 1901.9827 10470.2473 6872.6328 82.9601 -81416.4508 645.4917 0.0000 0.0000 24643.4058 -36799.7303 313.1716 -61443.1362 -36622.3204 310.3021 277.8033 287.2855 349566.6650 -8.8326 -9.4176 LDB: ============= START OF LOAD BALANCING ============== 32424.2 LDB: ============== END OF LOAD BALANCING =============== 32424.2 LDB: =============== DONE WITH MIGRATION ================ 32424.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32424.6 LDB: Largest compute 78 load 0.045968 is 13.9% of average load 0.329585 LDB: Average compute 0.012443 is 3.8% of average load 0.329585 LDB: TIME 32424.6 LOAD: AVG 0.329585 MAX 0.358594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32424.6 LOAD: AVG 0.329585 MAX 0.358594 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32424.6 LOAD: AVG 0.329585 MAX 0.349059 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32424.6 LDB: =============== DONE WITH MIGRATION ================ 32424.6 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 233.519 197.643 10.3798 197.643 199.346 -501.277 10.3798 -501.277 859.577 GPRESSURE: 42035000 304.992 3.13268 234.779 116.035 350.919 -627.125 -72.7318 -347.882 800.517 PRESSAVG: 42035000 41.119 -20.7535 -3.09995 -20.7535 -51.2639 14.2551 -3.09995 14.2551 -18.9852 GPRESSAVG: 42035000 40.7499 -22.4146 -0.633734 -19.7725 -51.5105 12.7096 -3.25575 11.0052 -18.6247 TIMING: 42035000 CPU: 32426.8, 0.00967886/step Wall: 32426.8, 0.00967886/step, 21.4145 hours remaining, 3932.792969 MB of memory 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 1837.6916 10398.8163 6852.5057 106.1701 -81088.9087 405.2441 0.0000 0.0000 24582.3149 -36906.1661 312.3953 -61488.4810 -36732.1819 311.2061 430.8141 485.4760 350061.7796 -9.7100 -9.7951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42035000 PRESSURE: 42035500 -810.619 189.449 250.586 189.449 -359.391 -19.2504 250.586 -19.2504 -849.581 GPRESSURE: 42035500 -730.202 133.214 206.815 240.186 -430.952 -69.5726 229.89 -54.8641 -764.394 PRESSAVG: 42035500 42.9276 -29.0191 -11.8 -29.0191 -59.1831 -7.04682 -11.8 -7.04682 5.41769 GPRESSAVG: 42035500 42.2373 -26.7391 -11.0165 -30.4403 -60.0213 -8.12797 -12.9997 -6.06757 6.14786 TIMING: 42035500 CPU: 32431.6, 0.00959382/step Wall: 32431.6, 0.00959382/step, 21.225 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42035500 1898.9748 10444.2849 6911.5765 88.8216 -81211.4978 373.0376 0.0000 0.0000 24414.1030 -37080.6994 310.2576 -61494.8024 -36907.0781 310.8065 -673.1971 -641.8493 350193.8399 -3.6126 -3.8787 PRESSURE: 42036000 600.602 -159.493 311.968 -159.493 16.5232 129.172 311.968 129.172 -47.8914 GPRESSURE: 42036000 593.793 21.8301 358.372 21.8469 118.244 204.15 300.994 147.584 -110.756 PRESSAVG: 42036000 -17.0562 -5.13775 44.3604 -5.13775 57.5547 -13.946 44.3604 -13.946 -17.4366 GPRESSAVG: 42036000 -16.2108 -5.96395 44.9503 -4.47213 58.3345 -13.2025 43.3945 -15.5179 -17.9622 TIMING: 42036000 CPU: 32436.5, 0.00968415/step Wall: 32436.5, 0.00968415/step, 21.4235 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42036000 1889.3182 10527.1062 6856.5431 85.6958 -81431.0981 701.7007 0.0000 0.0000 24467.5297 -36903.2043 310.9366 -61370.7340 -36727.9592 311.4574 189.7445 200.4270 348699.7522 7.6873 8.0538 LDB: ============= START OF LOAD BALANCING ============== 32439.6 LDB: ============== END OF LOAD BALANCING =============== 32439.6 LDB: =============== DONE WITH MIGRATION ================ 32439.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32440 LDB: Largest compute 78 load 0.045521 is 13.8% of average load 0.328932 LDB: Average compute 0.012465 is 3.8% of average load 0.328932 LDB: TIME 32440 LOAD: AVG 0.328932 MAX 0.35649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32440 LOAD: AVG 0.328932 MAX 0.35649 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32440 LOAD: AVG 0.328932 MAX 0.348192 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32440 LDB: =============== DONE WITH MIGRATION ================ 32440 Info: useSync: 1 useProxySync: 0 PRESSURE: 42036500 -406.148 5.42956 206.99 5.42956 -581.571 -191.646 206.99 -191.646 -669.216 GPRESSURE: 42036500 -402.099 -168.964 330.423 127.349 -571.994 -398.66 -48.1387 -215.558 -687.19 PRESSAVG: 42036500 6.93509 17.7088 28.0603 17.7088 -39.8842 -22.6793 28.0603 -22.6793 -7.24716 GPRESSAVG: 42036500 7.30603 16.9568 29.4099 17.0043 -38.307 -23.2327 28.1619 -22.0794 -7.08277 TIMING: 42036500 CPU: 32441.3, 0.00964558/step Wall: 32441.3, 0.00964558/step, 21.3368 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42036500 1896.2793 10625.1706 6889.8555 88.9549 -81253.9483 443.0180 0.0000 0.0000 24598.2662 -36712.4037 312.5980 -61310.6700 -36529.3259 310.9901 -552.3119 -553.7607 350163.9311 -13.3987 -12.6946 PRESSURE: 42037000 135.287 -139.564 21.6903 -139.564 -325.238 146.818 21.6903 146.818 208.646 GPRESSURE: 42037000 53.1745 -214.265 69.3903 -202.514 -175.868 180.953 -3.74051 223.754 254.318 PRESSAVG: 42037000 -1.00839 0.130098 -35.7664 0.130098 -12.8988 41.7339 -35.7664 41.7339 -25.781 GPRESSAVG: 42037000 -2.64253 -0.989584 -34.8607 2.24862 -12.7311 42.0232 -35.6125 40.8565 -25.4852 TIMING: 42037000 CPU: 32446.1, 0.00958571/step Wall: 32446.1, 0.00958571/step, 21.2031 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42037000 1916.1611 10534.4752 6966.3329 83.6092 -81446.5719 545.5590 0.0000 0.0000 24510.3621 -36890.0725 311.4809 -61400.4346 -36714.5592 311.4529 6.2317 43.8747 347980.2299 -13.2294 -13.6196 PRESSURE: 42037500 -679.024 94.5464 290.186 94.5464 -303.021 147.678 290.186 147.678 48.3115 GPRESSURE: 42037500 -525.653 228.529 247.429 56.1956 -283.723 6.53802 407.403 159.772 -74.0277 PRESSAVG: 42037500 20.6774 -5.18612 29.1651 -5.18612 -1.04366 20.8496 29.1651 20.8496 19.967 GPRESSAVG: 42037500 23.1219 -3.55787 28.2943 -7.62148 -2.3885 19.9536 30.4463 20.1129 18.5166 TIMING: 42037500 CPU: 32450.9, 0.00962648/step Wall: 32450.9, 0.00962648/step, 21.2919 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42037500 1955.8484 10529.1103 6871.7499 83.1738 -81280.5676 443.1774 0.0000 0.0000 24432.5898 -36964.9181 310.4925 -61397.5078 -36785.4412 310.9686 -311.2445 -294.4678 349855.6430 13.2003 13.0833 LDB: ============= START OF LOAD BALANCING ============== 32455 LDB: ============== END OF LOAD BALANCING =============== 32455 LDB: =============== DONE WITH MIGRATION ================ 32455 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32455.4 LDB: Largest compute 78 load 0.044693 is 13.6% of average load 0.329030 LDB: Average compute 0.012488 is 3.8% of average load 0.329030 LDB: TIME 32455.4 LOAD: AVG 0.32903 MAX 0.35487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32455.4 LOAD: AVG 0.32903 MAX 0.35487 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32455.4 LOAD: AVG 0.32903 MAX 0.348295 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32455.4 LDB: =============== DONE WITH MIGRATION ================ 32455.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42038000 542.345 -29.57 -15.0856 -29.57 -268.827 -136.479 -15.0856 -136.479 -139.274 GPRESSURE: 42038000 530.385 -9.92021 2.96959 3.28379 -60.1043 -164.684 29.3746 -140.112 -263.134 PRESSAVG: 42038000 50.0454 54.504 -36.3338 54.504 -19.3565 34.2278 -36.3338 34.2278 0.609488 GPRESSAVG: 42038000 49.6329 53.4402 -38.1969 54.6831 -19.2576 34.3323 -36.3091 33.6814 1.30002 TIMING: 42038000 CPU: 32455.7, 0.009641/step Wall: 32455.7, 0.009641/step, 21.3227 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42038000 1866.1184 10385.4830 6882.8126 92.9667 -81342.2982 623.8504 0.0000 0.0000 24442.7348 -37048.3322 310.6215 -61491.0670 -36868.3379 311.1321 44.7478 69.0490 350098.6618 10.4328 10.5584 PRESSURE: 42038500 -294.573 221.304 -68.3956 221.304 -134.35 177.706 -68.3956 177.706 369.994 GPRESSURE: 42038500 -224.965 56.5386 -98.2618 410.469 -167.104 137.55 -149.32 114.758 363.079 PRESSAVG: 42038500 108.422 66.5959 -25.1663 66.5959 -69.4314 5.2931 -25.1663 5.2931 11.4722 GPRESSAVG: 42038500 109.019 66.0566 -23.8641 68.5613 -71.1898 5.12567 -23.2676 6.84476 12.8154 TIMING: 42038500 CPU: 32460.5, 0.00958537/step Wall: 32460.5, 0.00958537/step, 21.1983 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42038500 1907.7201 10419.0387 6887.6874 84.6343 -81627.1652 672.0027 0.0000 0.0000 24491.7447 -37164.3373 311.2443 -61656.0820 -36977.3379 310.8138 -19.6429 -9.6632 348460.3999 16.8211 16.8814 PRESSURE: 42039000 -228.233 16.5036 22.2678 16.5036 397.765 86.0099 22.2678 86.0099 322.248 GPRESSURE: 42039000 -73.7734 101.211 118.482 72.923 461.229 -13.5513 189.467 180.79 146.427 PRESSAVG: 42039000 72.6283 -13.6947 47.3574 -13.6947 -65.1697 32.6571 47.3574 32.6571 -1.66073 GPRESSAVG: 42039000 73.1834 -13.3167 50.4674 -16.7166 -65.1737 32.2145 45.9226 32.5643 -2.38293 TIMING: 42039000 CPU: 32465.3, 0.00963583/step Wall: 32465.3, 0.00963583/step, 21.3086 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42039000 1933.3528 10327.8274 6916.7743 87.9364 -81710.1660 805.9626 0.0000 0.0000 24355.3908 -37282.9218 309.5115 -61638.3125 -37097.7041 309.8363 163.9264 177.9610 348665.6690 1.9326 1.8756 LDB: ============= START OF LOAD BALANCING ============== 32470.4 LDB: ============== END OF LOAD BALANCING =============== 32470.4 LDB: =============== DONE WITH MIGRATION ================ 32470.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32470.8 LDB: Largest compute 78 load 0.043432 is 13.2% of average load 0.328988 LDB: Average compute 0.012442 is 3.8% of average load 0.328988 LDB: TIME 32470.8 LOAD: AVG 0.328988 MAX 0.355719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32470.8 LOAD: AVG 0.328988 MAX 0.355719 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32470.8 LOAD: AVG 0.328988 MAX 0.348424 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32470.8 LDB: =============== DONE WITH MIGRATION ================ 32470.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42039500 62.2262 23.9295 167.585 23.9295 272.229 198.436 167.585 198.436 317.272 GPRESSURE: 42039500 -32.1701 17.7188 269.921 44.9374 279.585 285.235 -126.469 238.506 407.318 PRESSAVG: 42039500 -16.3137 -14.3946 -6.52703 -14.3946 2.99761 64.0713 -6.52703 64.0713 32.4455 GPRESSAVG: 42039500 -18.6415 -14.8141 -8.74198 -15.6832 3.95158 63.8218 -7.89737 64.4992 32.6905 TIMING: 42039500 CPU: 32470.2, 0.00967352/step Wall: 32470.2, 0.00967352/step, 21.3906 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42039500 1892.7270 10440.5911 6883.3200 83.5295 -81499.1180 586.2428 0.0000 0.0000 24292.2312 -37320.4765 308.7088 -61612.7077 -37141.6462 309.4810 217.2427 218.2442 348570.4419 6.3765 6.0002 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 -5.88351 -69.004 60.7409 -69.004 -413.958 -94.2308 60.7409 -94.2308 -142.441 GPRESSURE: 42040000 9.43314 -88.6451 62.5762 -188.417 -401.254 49.1052 251.258 -90.2566 -68.0252 PRESSAVG: 42040000 53.1912 -43.4966 -19.3571 -43.4966 -17.5958 36.908 -19.3571 36.908 -4.45528 GPRESSAVG: 42040000 54.0265 -44.0574 -17.7793 -42.4895 -18.9235 37.5366 -18.7206 36.0246 -4.77589 TIMING: 42040000 CPU: 32475, 0.00965964/step Wall: 32475, 0.00965964/step, 21.3585 hours remaining, 3932.792969 MB of memory 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 1890.8155 10393.0404 6867.0993 92.9444 -81553.7140 619.1603 0.0000 0.0000 24183.7555 -37506.8986 307.3303 -61690.6541 -37329.2535 308.6700 -187.4276 -153.2821 350224.4091 10.3800 10.1090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42040000 PRESSURE: 42040500 -714.609 -262.806 -208.774 -262.806 22.2175 72.8683 -208.774 72.8683 -81.8885 GPRESSURE: 42040500 -616.272 -271.716 -173.477 -165.194 -40.6689 125.914 -89.9793 179.041 -54.8579 PRESSAVG: 42040500 -35.5176 -34.079 -9.96791 -34.079 24.0105 28.4972 -9.96791 28.4972 8.28586 GPRESSAVG: 42040500 -35.4856 -34.2592 -10.2675 -34.1423 25.2181 28.7018 -10.5039 28.3194 8.02425 TIMING: 42040500 CPU: 32479.8, 0.00963905/step Wall: 32479.8, 0.00963905/step, 21.3117 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42040500 1867.4723 10434.1865 6904.6755 84.5484 -81383.0364 440.8403 0.0000 0.0000 24406.5852 -37244.7283 310.1621 -61651.3135 -37060.8667 308.7203 -258.0934 -237.2663 351116.3604 -1.0737 -0.7478 LDB: ============= START OF LOAD BALANCING ============== 32485.9 LDB: ============== END OF LOAD BALANCING =============== 32485.9 LDB: =============== DONE WITH MIGRATION ================ 32485.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32486.2 LDB: Largest compute 78 load 0.044667 is 13.5% of average load 0.329886 LDB: Average compute 0.012439 is 3.8% of average load 0.329886 LDB: TIME 32486.2 LOAD: AVG 0.329886 MAX 0.376339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32486.2 LOAD: AVG 0.329886 MAX 0.376339 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32486.2 LOAD: AVG 0.329886 MAX 0.349495 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32486.3 LDB: =============== DONE WITH MIGRATION ================ 32486.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42041000 223.078 -194.988 -12.0895 -194.988 210.74 101.891 -12.0895 101.891 -14.1737 GPRESSURE: 42041000 332.69 -148.287 -83.0354 -196.647 208.337 31.7602 123.802 90.9423 -73.3826 PRESSAVG: 42041000 -7.83301 -33.1357 -10.7053 -33.1357 17.7921 17.826 -10.7053 17.826 9.15132 GPRESSAVG: 42041000 -9.65325 -34.0447 -10.5187 -31.2899 17.4606 16.0982 -11.8773 17.1148 10.3482 TIMING: 42041000 CPU: 32484.6, 0.00961665/step Wall: 32484.6, 0.00961665/step, 21.2608 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42041000 1928.5056 10391.2738 6875.9206 85.0335 -81521.1283 710.2994 0.0000 0.0000 24402.4027 -37127.6927 310.1089 -61530.0955 -36947.2660 308.9578 139.8816 155.8813 349896.9097 6.3701 6.0519 PRESSURE: 42041500 -182.975 38.7873 159.945 38.7873 247.565 -101.658 159.945 -101.658 -486.557 GPRESSURE: 42041500 -113.101 -57.8122 184.236 -32.5518 238.322 -229.737 31.3226 25.6542 -434.944 PRESSAVG: 42041500 -2.85099 -46.8504 -37.0107 -46.8504 -40.7421 50.8368 -37.0107 50.8368 1.44208 GPRESSAVG: 42041500 -1.44495 -48.5323 -35.8333 -44.7904 -38.5782 49.8269 -38.1788 50.6946 1.74731 TIMING: 42041500 CPU: 32489.5, 0.00962607/step Wall: 32489.5, 0.00962607/step, 21.2803 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42041500 1933.3056 10305.4054 6861.6985 84.8997 -81359.9954 666.4160 0.0000 0.0000 24227.6929 -37280.5773 307.8887 -61508.2701 -37116.1922 310.1493 -140.6558 -103.2409 349247.5189 -14.0504 -12.7586 PRESSURE: 42042000 -504.103 -21.6666 -32.8931 -21.6666 -469.847 -20.5694 -32.8931 -20.5694 102.201 GPRESSURE: 42042000 -507.355 117.973 44.5961 33.7955 -404.576 155.677 118.302 27.0898 87.8514 PRESSAVG: 42042000 -8.35178 -48.6799 -39.4089 -48.6799 29.9624 38.1581 -39.4089 38.1581 16.6774 GPRESSAVG: 42042000 -9.58225 -46.4424 -39.4929 -50.5872 30.618 37.8509 -38.812 37.6521 17.9207 TIMING: 42042000 CPU: 32494.3, 0.00963248/step Wall: 32494.3, 0.00963248/step, 21.2931 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42042000 1954.8984 10251.6083 6875.1235 89.5144 -81450.1524 512.3130 0.0000 0.0000 24381.3190 -37385.3760 309.8410 -61766.6949 -37208.7892 308.7143 -290.5832 -274.6931 349825.4252 12.7627 12.9855 PRESSURE: 42042500 91.8089 -37.0602 145.21 -37.0602 535.333 -417.44 145.21 -417.44 28.4154 GPRESSURE: 42042500 102.668 -136.321 34.5117 -66.7465 467.013 -160.224 0.511689 -332.539 132.067 PRESSAVG: 42042500 -115.97 -41.3022 -22.4588 -41.3022 98.6532 -29.9468 -22.4588 -29.9468 4.39576 GPRESSAVG: 42042500 -114.951 -41.4547 -23.0138 -40.4305 97.8694 -29.3209 -20.9928 -29.6493 4.26049 TIMING: 42042500 CPU: 32499.1, 0.00957754/step Wall: 32499.1, 0.00957754/step, 21.1703 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42042500 1889.2832 10330.3333 6852.2273 106.6650 -81748.6062 845.0715 0.0000 0.0000 24405.5809 -37319.4450 310.1493 -61725.0259 -37148.6380 309.1389 218.5189 233.9161 349028.9484 -4.3071 -4.2737 LDB: ============= START OF LOAD BALANCING ============== 32501.2 LDB: ============== END OF LOAD BALANCING =============== 32501.2 LDB: =============== DONE WITH MIGRATION ================ 32501.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32501.6 LDB: Largest compute 78 load 0.046261 is 13.9% of average load 0.331842 LDB: Average compute 0.012473 is 3.8% of average load 0.331842 LDB: TIME 32501.6 LOAD: AVG 0.331842 MAX 0.369797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32501.6 LOAD: AVG 0.331842 MAX 0.369797 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32501.6 LOAD: AVG 0.331842 MAX 0.350687 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32501.6 LDB: =============== DONE WITH MIGRATION ================ 32501.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42043000 -175.647 22.3114 -15.5641 22.3114 -448.934 97.2523 -15.5641 97.2523 65.9673 GPRESSURE: 42043000 -148.396 82.647 -123.609 151.403 -486.005 -9.12544 -39.1366 49.1604 105.178 PRESSAVG: 42043000 -41.1888 5.90263 1.33024 5.90263 29.7751 -11.0681 1.33024 -11.0681 -15.6397 GPRESSAVG: 42043000 -43.2524 7.4422 1.41117 5.13017 29.188 -11.0421 1.44019 -11.6347 -13.3676 TIMING: 42043000 CPU: 32503.9, 0.0095991/step Wall: 32503.9, 0.0095991/step, 21.2167 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42043000 1856.8309 10343.3992 6858.5202 87.1969 -81136.1361 557.1106 0.0000 0.0000 24383.0142 -37050.0642 309.8625 -61433.0784 -36867.0605 309.6707 -186.2047 -176.4075 350744.6211 -9.0178 -9.1440 PRESSURE: 42043500 -242.805 -22.7597 244.718 -22.7597 -110.375 183.463 244.718 183.463 -23.4438 GPRESSURE: 42043500 -248.433 -94.8235 150.198 43.8469 -13.9147 -1.16648 343.035 98.0076 -48.726 PRESSAVG: 42043500 -5.13276 31.0508 11.9534 31.0508 53.1821 42.3454 11.9534 42.3454 0.439873 GPRESSAVG: 42043500 -6.5265 33.0141 11.8345 31.4298 53.9913 42.2425 14.2275 40.9992 -0.2512 TIMING: 42043500 CPU: 32508.7, 0.009684/step Wall: 32508.7, 0.009684/step, 21.403 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42043500 1890.7080 10452.0975 6887.7985 89.8635 -80921.1872 415.9831 0.0000 0.0000 24341.6403 -36843.0964 309.3367 -61184.7367 -36675.4421 310.8981 -125.5413 -103.6911 351914.4551 16.1631 15.7379 PRESSURE: 42044000 -267.908 -150.173 -225.632 -150.173 -160.68 320.071 -225.632 320.071 -331.239 GPRESSURE: 42044000 -173.859 -94.2683 -371.944 -88.0732 -231.842 311.159 -172.844 375.967 -366.167 PRESSAVG: 42044000 37.1673 -34.8041 -10.7165 -34.8041 -29.0163 -15.839 -10.7165 -15.839 -47.9869 GPRESSAVG: 42044000 37.1625 -35.0038 -11.6199 -35.6496 -29.6657 -15.5683 -11.4582 -16.8462 -47.0722 TIMING: 42044000 CPU: 32513.5, 0.00965204/step Wall: 32513.5, 0.00965204/step, 21.331 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42044000 1921.3739 10394.6428 6861.3004 92.8175 -81089.4181 471.6733 0.0000 0.0000 24257.3396 -37090.2706 308.2654 -61347.6102 -36920.4256 310.2823 -253.2757 -257.2894 349095.0000 -13.2786 -13.1918 LDB: ============= START OF LOAD BALANCING ============== 32516.7 LDB: ============== END OF LOAD BALANCING =============== 32516.7 LDB: =============== DONE WITH MIGRATION ================ 32516.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32517.1 LDB: Largest compute 2559 load 0.043935 is 13.3% of average load 0.330441 LDB: Average compute 0.012443 is 3.8% of average load 0.330441 LDB: TIME 32517.1 LOAD: AVG 0.330441 MAX 0.360397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32517.1 LOAD: AVG 0.330441 MAX 0.360397 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32517.1 LOAD: AVG 0.330441 MAX 0.350093 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32517.1 LDB: =============== DONE WITH MIGRATION ================ 32517.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42044500 33.9977 198.512 -224.577 198.512 151.697 -29.7619 -224.577 -29.7619 -23.8354 GPRESSURE: 42044500 84.9418 49.4451 -137.337 208.566 154.264 38.3404 -48.6045 58.8705 26.412 PRESSAVG: 42044500 -1.37671 -19.1615 12.0475 -19.1615 -46.5145 7.00685 12.0475 7.00685 -7.4941 GPRESSAVG: 42044500 -0.522516 -21.3529 12.2772 -18.4538 -47.3899 7.66466 10.2723 7.7497 -7.72708 TIMING: 42044500 CPU: 32518.4, 0.00967324/step Wall: 32518.4, 0.00967324/step, 21.3765 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42044500 1838.0440 10377.3355 6870.1902 91.6542 -81103.6231 425.8553 0.0000 0.0000 24471.1949 -37029.3491 310.9831 -61500.5440 -36849.0374 310.8394 53.9529 88.5392 348908.1818 -18.4618 -18.5465 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 185.177 68.6626 61.7283 68.6626 452.508 263.335 61.7283 263.335 265.602 GPRESSURE: 42045000 226.301 145.543 269.423 192.424 531.453 317.644 -70.0126 344.257 157.141 PRESSAVG: 42045000 7.98598 11.8048 -35.257 11.8048 23.5868 -15.3737 -35.257 -15.3737 30.1543 GPRESSAVG: 42045000 6.93979 11.5681 -32.5884 11.5765 22.8522 -14.6917 -35.7285 -16.2087 30.7792 TIMING: 42045000 CPU: 32523.2, 0.00966287/step Wall: 32523.2, 0.00966287/step, 21.3523 hours remaining, 3932.792969 MB of memory 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 1911.3602 10439.3816 6834.7304 77.3805 -81634.9680 793.7398 0.0000 0.0000 24682.6294 -36895.7461 313.6701 -61578.3755 -36715.2780 311.0202 301.0957 304.9649 348627.3424 20.5757 20.1904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42045000 PRESSURE: 42045500 796.291 154.661 -171.75 154.661 341.75 -23.3692 -171.75 -23.3692 389.289 GPRESSURE: 42045500 731.884 -6.02818 -66.2355 234.094 508.336 -17.6199 -91.0772 26.5248 303.802 PRESSAVG: 42045500 -30.347 6.83435 -20.1879 6.83435 24.7249 -9.91849 -20.1879 -9.91849 28.7737 GPRESSAVG: 42045500 -31.4387 9.06098 -21.3495 5.95248 23.8174 -8.97822 -21.0722 -9.09389 28.5922 TIMING: 42045500 CPU: 32528, 0.0096171/step Wall: 32528, 0.0096171/step, 21.2498 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42045500 1910.9424 10504.6398 6839.0682 98.7970 -81233.5659 540.3041 0.0000 0.0000 24531.9154 -36807.8990 311.7548 -61339.8144 -36626.3870 311.2673 509.1101 514.6737 348250.0468 7.7172 6.9903 LDB: ============= START OF LOAD BALANCING ============== 32532.1 LDB: ============== END OF LOAD BALANCING =============== 32532.1 LDB: =============== DONE WITH MIGRATION ================ 32532.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32532.5 LDB: Largest compute 78 load 0.042100 is 12.8% of average load 0.329073 LDB: Average compute 0.012455 is 3.8% of average load 0.329073 LDB: TIME 32532.5 LOAD: AVG 0.329073 MAX 0.350991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32532.5 LOAD: AVG 0.329073 MAX 0.350991 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32532.5 LOAD: AVG 0.329073 MAX 0.347647 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32532.5 LDB: =============== DONE WITH MIGRATION ================ 32532.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42046000 104.539 -15.6687 105.231 -15.6687 -25.0675 -200.721 105.231 -200.721 -95.3996 GPRESSURE: 42046000 185.742 -71.2953 81.2796 -151.857 7.02284 -192.233 41.4843 -102.612 -130.145 PRESSAVG: 42046000 40.8655 5.95311 -36.7451 5.95311 -25.835 1.08707 -36.7451 1.08707 23.6731 GPRESSAVG: 42046000 41.466 5.37324 -35.3494 5.46005 -25.6431 1.18924 -37.2965 0.855604 22.2629 TIMING: 42046000 CPU: 32532.8, 0.00959642/step Wall: 32532.8, 0.00959642/step, 21.2028 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42046000 1932.7967 10499.5324 6924.6080 90.1859 -81286.8732 665.5718 0.0000 0.0000 24478.0248 -36696.1535 311.0699 -61174.1783 -36515.8572 311.5681 -5.3094 20.8732 349682.9473 12.9012 12.6953 PRESSURE: 42046500 184.844 -99.339 135.134 -99.339 30.7561 -191.361 135.134 -191.361 104.644 GPRESSURE: 42046500 110.725 -58.9574 115.235 -91.7304 176.892 -126.554 -0.583652 -75.3882 108.422 PRESSAVG: 42046500 23.2877 29.8418 -57.4195 29.8418 -1.60736 -27.3209 -57.4195 -27.3209 -19.7778 GPRESSAVG: 42046500 22.3175 29.3914 -57.8164 29.4138 -0.929847 -27.2774 -57.84 -28.0076 -17.8256 TIMING: 42046500 CPU: 32537.6, 0.00958807/step Wall: 32537.6, 0.00958807/step, 21.183 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42046500 1937.8273 10464.5148 6867.2562 91.1599 -81377.2797 514.2290 0.0000 0.0000 24279.2427 -37223.0498 308.5438 -61502.2925 -37049.7942 310.9509 106.7481 132.0130 349617.7139 0.6342 1.1873 PRESSURE: 42047000 -23.8391 -56.8377 -328.355 -56.8377 -111.12 -149.338 -328.355 -149.338 653.267 GPRESSURE: 42047000 21.1665 -79.7433 -315.275 45.851 -67.7358 -63.7242 -135.016 -28.0062 692.752 PRESSAVG: 42047000 -3.45156 20.078 38.2366 20.078 -10.4186 -74.5913 38.2366 -74.5913 12.8374 GPRESSAVG: 42047000 -3.98888 17.8706 38.1493 20.1996 -8.89024 -73.6578 36.1954 -75.5522 11.939 TIMING: 42047000 CPU: 32542.4, 0.00967881/step Wall: 32542.4, 0.00967881/step, 21.3821 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42047000 1892.3255 10458.8028 6847.8604 91.0043 -81517.7522 791.3329 0.0000 0.0000 24551.4761 -36884.9501 312.0034 -61436.4262 -36705.7016 310.2395 172.7696 215.3943 349748.5593 -0.3442 -0.3134 LDB: ============= START OF LOAD BALANCING ============== 32547.5 LDB: ============== END OF LOAD BALANCING =============== 32547.5 LDB: =============== DONE WITH MIGRATION ================ 32547.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32547.9 LDB: Largest compute 2678 load 0.043767 is 13.2% of average load 0.330724 LDB: Average compute 0.012507 is 3.8% of average load 0.330724 LDB: TIME 32547.9 LOAD: AVG 0.330724 MAX 0.358458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32547.9 LOAD: AVG 0.330724 MAX 0.358458 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32547.9 LOAD: AVG 0.330724 MAX 0.34922 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32547.9 LDB: =============== DONE WITH MIGRATION ================ 32547.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42047500 294.748 326.958 259.89 326.958 580.854 -173.074 259.89 -173.074 925.674 GPRESSURE: 42047500 431.318 127.365 289.872 157.811 429.773 -65.706 228.346 -280.017 940.467 PRESSAVG: 42047500 -5.36769 42.9266 -32.3805 42.9266 63.7719 -90.6004 -32.3805 -90.6004 4.88824 GPRESSAVG: 42047500 -6.94283 44.3991 -32.6439 42.3448 60.9559 -92.2781 -33.1863 -91.1693 4.7561 TIMING: 42047500 CPU: 32547.3, 0.00968511/step Wall: 32547.3, 0.00968511/step, 21.3947 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42047500 1870.7188 10565.0114 6877.8015 96.9657 -81361.9569 620.6629 0.0000 0.0000 24440.0183 -36890.7783 310.5869 -61330.7967 -36717.4283 311.4962 600.4255 600.5194 348742.5182 21.0975 19.5897 PRESSURE: 42048000 276.577 -99.1249 -48.6253 -99.1249 -319.114 -146.028 -48.6253 -146.028 -185.159 GPRESSURE: 42048000 230.829 -144.232 -93.078 -204.083 -246.989 -123.819 -26.9376 18.3575 -177.536 PRESSAVG: 42048000 -6.03996 30.6497 -52.3622 30.6497 31.8455 -8.74383 -52.3622 -8.74383 6.40469 GPRESSAVG: 42048000 -5.85816 29.5214 -51.731 30.5443 33.3133 -7.62964 -52.0139 -9.03104 3.9729 TIMING: 42048000 CPU: 32552.1, 0.00956348/step Wall: 32552.1, 0.00956347/step, 21.1247 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42048000 1908.1850 10517.3631 6803.3828 89.2167 -81444.6031 649.0894 0.0000 0.0000 24440.3317 -37037.0344 310.5909 -61477.3661 -36856.0204 311.0162 -75.8987 -64.5654 350154.6410 10.7367 10.4760 PRESSURE: 42048500 -15.3854 58.5651 -254.888 58.5651 11.3713 17.0503 -254.888 17.0503 718.204 GPRESSURE: 42048500 88.6224 -99.9135 -343.047 94.843 29.3706 128.628 -106.388 65.1869 670.865 PRESSAVG: 42048500 -45.1155 23.537 -23.4449 23.537 11.0287 -28.4356 -23.4449 -28.4356 13.708 GPRESSAVG: 42048500 -44.6733 23.5468 -23.9279 22.603 9.40834 -29.3463 -20.7085 -26.9882 13.8283 TIMING: 42048500 CPU: 32556.9, 0.00960385/step Wall: 32556.9, 0.00960385/step, 21.2125 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42048500 1917.4877 10496.9894 6877.7924 84.3223 -81617.9465 714.9516 0.0000 0.0000 24593.3378 -36933.0652 312.5353 -61526.4031 -36757.3237 311.9742 238.0632 262.9528 348839.8444 -6.7930 -7.1455 LDB: ============= START OF LOAD BALANCING ============== 32562.9 LDB: ============== END OF LOAD BALANCING =============== 32562.9 LDB: =============== DONE WITH MIGRATION ================ 32562.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32563.3 LDB: Largest compute 112 load 0.045857 is 13.9% of average load 0.329254 LDB: Average compute 0.012394 is 3.8% of average load 0.329254 LDB: TIME 32563.3 LOAD: AVG 0.329254 MAX 0.361149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32563.3 LOAD: AVG 0.329254 MAX 0.361149 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32563.3 LOAD: AVG 0.329254 MAX 0.348515 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32563.3 LDB: =============== DONE WITH MIGRATION ================ 32563.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42049000 -316.931 43.2515 343.892 43.2515 -520.761 -115.92 343.892 -115.92 -292.411 GPRESSURE: 42049000 -232.935 -12.0408 337.598 220.978 -490.182 -145.255 220.988 -112.108 -315.527 PRESSAVG: 42049000 32.3753 -21.895 -14.005 -21.895 -25.2415 -11.0959 -14.005 -11.0959 10.5327 GPRESSAVG: 42049000 35.2664 -23.4106 -12.3211 -20.1091 -25.7613 -12.165 -14.9435 -11.4458 9.98567 TIMING: 42049000 CPU: 32561.7, 0.00960385/step Wall: 32561.7, 0.00960385/step, 21.2112 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42049000 1926.7114 10501.5291 6870.1776 100.7028 -81429.9383 492.0388 0.0000 0.0000 24372.1305 -37166.6481 309.7242 -61538.7786 -36991.4551 310.8442 -376.7010 -346.2145 351514.3204 5.8888 6.4969 PRESSURE: 42049500 219.304 -10.1739 -157.677 -10.1739 -1.788 81.5535 -157.677 81.5535 -379.293 GPRESSURE: 42049500 88.8894 -48.5831 -94.9969 7.77583 38.8975 -22.6514 -107.968 261.587 -215.496 PRESSAVG: 42049500 -15.698 -24.8428 -20.4139 -24.8428 -26.43 -23.2014 -20.4139 -23.2014 -4.76015 GPRESSAVG: 42049500 -17.4427 -23.4495 -20.0635 -25.3882 -24.9625 -22.3323 -17.8585 -21.9308 -4.38621 TIMING: 42049500 CPU: 32566.5, 0.00959934/step Wall: 32566.5, 0.00959934/step, 21.1999 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42049500 1886.8375 10460.7930 6877.8090 94.6754 -81183.0753 562.5668 0.0000 0.0000 24309.6182 -36990.7753 308.9298 -61300.3935 -36809.2869 309.9212 -53.9256 -29.2362 350462.2773 -15.6294 -15.5971 PRESSURE: 42050000 -645.652 -9.1059 -76.4198 -9.1059 6.87085 176.207 -76.4198 176.207 -255.07 GPRESSURE: 42050000 -568.058 57.1938 -218.336 -114.645 92.7947 309.075 123.342 109.836 -340.597 PRESSAVG: 42050000 30.2837 4.06761 -2.66555 4.06761 -12.4638 -20.1493 -2.66555 -20.1493 -0.504826 GPRESSAVG: 42050000 30.784 3.08714 -2.88653 3.17404 -12.6213 -18.8594 -4.70672 -20.1756 0.245302 TIMING: 42050000 CPU: 32571.3, 0.00958723/step Wall: 32571.3, 0.00958723/step, 21.1718 hours remaining, 3932.792969 MB of memory 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 1856.3746 10377.7740 6840.2469 89.1093 -81263.8843 605.9036 0.0000 0.0000 24360.0455 -37134.4305 309.5706 -61494.4760 -36958.9302 310.0331 -297.9505 -271.9534 352306.2904 5.7717 6.1360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42050000 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: 42050500 119.997 -153.805 -289.645 -153.805 130.215 -5.68689 -289.645 -5.68689 -518.842 GPRESSURE: 42050500 52.3462 -154.276 -390.818 5.73211 119.958 16.7906 -330.964 146.136 -353.658 PRESSAVG: 42050500 -54.5844 51.5132 -38.0703 51.5132 30.4721 56.0477 -38.0703 56.0477 4.22968 GPRESSAVG: 42050500 -55.6227 52.1347 -37.9806 52.8723 30.2412 53.8245 -38.7144 57.4561 3.67387 TIMING: 42050500 CPU: 32576.1, 0.00964385/step Wall: 32576.1, 0.00964385/step, 21.2955 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42050500 1901.8472 10282.5852 6832.3578 94.0408 -81531.2977 497.8228 0.0000 0.0000 24432.0464 -37490.5974 310.4856 -61922.6439 -37314.2214 308.5128 -89.5431 -60.4513 349496.5490 -6.6275 -7.2359 LDB: ============= START OF LOAD BALANCING ============== 32578.3 LDB: ============== END OF LOAD BALANCING =============== 32578.3 LDB: =============== DONE WITH MIGRATION ================ 32578.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32578.6 LDB: Largest compute 78 load 0.045309 is 13.7% of average load 0.329886 LDB: Average compute 0.012476 is 3.8% of average load 0.329886 LDB: TIME 32578.6 LOAD: AVG 0.329886 MAX 0.359038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32578.7 LOAD: AVG 0.329886 MAX 0.359038 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32578.7 LOAD: AVG 0.329886 MAX 0.348254 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32578.7 LDB: =============== DONE WITH MIGRATION ================ 32578.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42051000 652.591 -153.312 274.594 -153.312 -0.422584 130.987 274.594 130.987 218.963 GPRESSURE: 42051000 576.395 -26.0121 287.031 -53.0958 205.62 103.677 87.8644 -43.8259 203.692 PRESSAVG: 42051000 -56.6532 -12.0734 -10.2988 -12.0734 60.8077 -13.3705 -10.2988 -13.3705 -14.883 GPRESSAVG: 42051000 -57.7393 -12.1426 -8.85258 -13.6396 60.5746 -13.4261 -8.66562 -13.9101 -14.0935 TIMING: 42051000 CPU: 32580.9, 0.00962552/step Wall: 32580.9, 0.00962552/step, 21.2537 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42051000 1966.7296 10367.4940 6869.6887 97.9020 -81508.2580 690.1784 0.0000 0.0000 24242.3314 -37273.9338 308.0747 -61516.2653 -37100.8896 308.1365 290.3770 328.5691 349981.0291 -3.5762 -3.7527 PRESSURE: 42051500 -171.392 -42.4065 173.1 -42.4065 157.641 -143.99 173.1 -143.99 -119.901 GPRESSURE: 42051500 -201.884 -48.299 39.2909 62.9095 285.309 -164.642 -43.9071 -87.5114 -156.197 PRESSAVG: 42051500 -29.6495 -53.4166 54.1262 -53.4166 11.1083 23.8293 54.1262 23.8293 6.61035 GPRESSAVG: 42051500 -29.9876 -55.4755 55.3551 -55.0968 11.3414 23.2367 51.8086 26.8417 7.0348 TIMING: 42051500 CPU: 32585.7, 0.0096067/step Wall: 32585.7, 0.0096067/step, 21.2108 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42051500 1857.6430 10420.6796 6895.7015 95.1055 -81486.9977 611.4191 0.0000 0.0000 24311.8130 -37294.6361 308.9577 -61606.4491 -37125.9114 308.7644 -44.5506 -24.2575 350787.1062 -3.9769 -3.8705 PRESSURE: 42052000 73.562 105.875 239.287 105.875 351.441 196.496 239.287 196.496 545.94 GPRESSURE: 42052000 215.099 258.232 224.816 101.581 336.405 273.899 72.4838 133.265 441.472 PRESSAVG: 42052000 20.1326 -0.00835789 34.8696 -0.00835789 -23.6481 15.2776 34.8696 15.2776 0.0812545 GPRESSAVG: 42052000 20.5303 0.536381 33.4273 -0.958497 -26.7143 15.3599 35.9225 15.8562 1.01614 TIMING: 42052000 CPU: 32590.5, 0.00961311/step Wall: 32590.5, 0.00961311/step, 21.2236 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42052000 1870.4890 10444.7111 6869.7267 86.9946 -81607.6742 811.2719 0.0000 0.0000 24386.3583 -37138.1225 309.9050 -61524.4808 -36967.0533 309.2758 323.6477 330.9921 350366.9000 -1.1448 -1.7226 LDB: ============= START OF LOAD BALANCING ============== 32593.7 LDB: ============== END OF LOAD BALANCING =============== 32593.7 LDB: =============== DONE WITH MIGRATION ================ 32593.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32594 LDB: Largest compute 78 load 0.044344 is 13.5% of average load 0.329419 LDB: Average compute 0.012429 is 3.8% of average load 0.329419 LDB: TIME 32594 LOAD: AVG 0.329419 MAX 0.357721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32594 LOAD: AVG 0.329419 MAX 0.357721 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32594 LOAD: AVG 0.329419 MAX 0.348773 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32594 LDB: =============== DONE WITH MIGRATION ================ 32594 Info: useSync: 1 useProxySync: 0 PRESSURE: 42052500 -279.8 -78.9802 92.1724 -78.9802 -652.624 -171.064 92.1724 -171.064 237.789 GPRESSURE: 42052500 -351.199 -146.763 76.0611 -18.3279 -527.089 -247.526 96.8814 -81.0355 296.713 PRESSAVG: 42052500 -10.2478 -42.5685 -36.3407 -42.5685 -38.9079 74.3882 -36.3407 74.3882 -6.88898 GPRESSAVG: 42052500 -7.67789 -42.6315 -36.3761 -44.2928 -38.0273 73.5209 -36.1531 74.4062 -7.34518 TIMING: 42052500 CPU: 32595.3, 0.00961564/step Wall: 32595.3, 0.00961564/step, 21.2279 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42052500 1934.9414 10540.8473 6939.1864 89.5676 -81073.8257 445.8522 0.0000 0.0000 24386.9583 -36736.4725 309.9126 -61123.4308 -36577.9491 309.9694 -231.5448 -193.8580 351376.2058 -18.6816 -17.6835 PRESSURE: 42053000 385.948 -57.4402 68.3166 -57.4402 -249.198 295.827 68.3166 295.827 600.467 GPRESSURE: 42053000 395.158 -64.418 157.878 40.4206 5.02718 329.333 78.4331 325.056 404.325 PRESSAVG: 42053000 43.8389 32.0446 -15.3287 32.0446 -40.4668 -13.7226 -15.3287 -13.7226 2.34468 GPRESSAVG: 42053000 43.3339 29.1032 -15.8408 30.7004 -39.2601 -11.773 -15.2821 -14.66 1.54879 TIMING: 42053000 CPU: 32600.1, 0.00954081/step Wall: 32600.1, 0.00954081/step, 21.0613 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42053000 1942.4252 10497.8820 6908.4953 88.8361 -81348.2960 827.2905 0.0000 0.0000 24370.4616 -36712.9053 309.7030 -61083.3669 -36546.2617 311.0089 245.7390 268.1703 350598.6600 1.9056 1.8742 PRESSURE: 42053500 114.703 -233.348 163.348 -233.348 296.573 82.002 163.348 82.002 42.512 GPRESSURE: 42053500 84.2384 -242.153 81.9675 -194.805 451.724 -37.7376 267.354 -27.2479 38.2481 PRESSAVG: 42053500 -9.95187 49.5633 -7.60973 49.5633 48.8109 -27.8695 -7.60973 -27.8695 -11.4423 GPRESSAVG: 42053500 -7.9931 49.5677 -6.90896 49.6273 48.7258 -28.0439 -7.9781 -28.0243 -9.85315 TIMING: 42053500 CPU: 32604.9, 0.00960641/step Wall: 32604.9, 0.00960641/step, 21.2048 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42053500 1861.0769 10543.8913 6857.9343 89.2832 -81525.7390 767.0388 0.0000 0.0000 24426.1695 -36980.3451 310.4109 -61406.5146 -36803.6293 311.4024 151.2625 191.4036 350150.9469 9.1389 10.2932 LDB: ============= START OF LOAD BALANCING ============== 32609 LDB: ============== END OF LOAD BALANCING =============== 32609 LDB: =============== DONE WITH MIGRATION ================ 32609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32609.4 LDB: Largest compute 78 load 0.044132 is 13.4% of average load 0.330445 LDB: Average compute 0.012500 is 3.8% of average load 0.330445 LDB: TIME 32609.4 LOAD: AVG 0.330445 MAX 0.359792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32609.4 LOAD: AVG 0.330445 MAX 0.359792 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32609.4 LOAD: AVG 0.330445 MAX 0.349808 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32609.4 LDB: =============== DONE WITH MIGRATION ================ 32609.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42054000 -28.3699 -238.209 -331.444 -238.209 20.2048 122.595 -331.444 122.595 -710.68 GPRESSURE: 42054000 -103.863 -30.4391 -450.907 -203.272 53.2655 192.739 -304.735 285.756 -618.404 PRESSAVG: 42054000 78.9293 10.0693 8.3988 10.0693 -84.992 -10.3492 8.3988 -10.3492 -3.66528 GPRESSAVG: 42054000 77.6009 10.1166 7.91554 10.5125 -85.3658 -10.101 8.15059 -9.97228 -4.06059 TIMING: 42054000 CPU: 32609.7, 0.0096447/step Wall: 32609.7, 0.0096447/step, 21.288 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42054000 1959.8260 10435.0047 6938.3658 91.1235 -81427.6552 629.3512 0.0000 0.0000 24234.0418 -37139.9422 307.9694 -61373.9840 -36964.4253 310.1184 -239.6151 -223.0003 349241.3072 -3.2427 -3.9418 PRESSURE: 42054500 310.245 363.225 17.8353 363.225 517.702 140.945 17.8353 140.945 213.658 GPRESSURE: 42054500 459.65 366.013 118.174 240.234 448.32 12.1883 64.2471 212.275 160.865 PRESSAVG: 42054500 -43.6857 20.601 -48.5594 20.601 35.216 -4.46003 -48.5594 -4.46003 5.47775 GPRESSAVG: 42054500 -44.1541 19.7298 -49.446 21.2293 34.7693 -5.80751 -49.1222 -3.68247 4.25032 TIMING: 42054500 CPU: 32614.5, 0.00965867/step Wall: 32614.5, 0.00965867/step, 21.3175 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42054500 1880.3666 10380.0254 6864.9610 92.6023 -81568.0471 650.2505 0.0000 0.0000 24539.4322 -37160.4091 311.8503 -61699.8413 -36983.5731 309.6892 347.2015 356.2783 348302.3402 -0.9973 -1.7115 WRITING COORDINATES TO DCD FILE AT STEP 42055000 WRITING COORDINATES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42055000 -188.713 -226.789 27.2522 -226.789 -182.078 195.795 27.2522 195.795 40.6958 GPRESSURE: 42055000 -167.865 -291.89 -104.447 -106.428 -157.779 177.831 119.378 22.1443 102.997 PRESSAVG: 42055000 50.9156 69.5619 -20.4829 69.5619 -27.9921 36.633 -20.4829 36.633 -15.2396 GPRESSAVG: 42055000 49.1627 68.7333 -24.0384 70.1063 -27.0446 36.3978 -19.7199 36.3703 -13.4282 TIMING: 42055000 CPU: 32619.4, 0.00964631/step Wall: 32619.4, 0.00964631/step, 21.2889 hours remaining, 3932.792969 MB of memory 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 1919.7903 10393.9590 6866.5911 88.7281 -81107.1868 380.7675 0.0000 0.0000 24454.4092 -37002.9415 310.7698 -61457.3508 -36823.9593 310.2892 -110.0316 -74.2156 350085.4771 2.5613 2.8966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42055000 WRITING VELOCITIES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 32624.4 LDB: ============== END OF LOAD BALANCING =============== 32624.4 LDB: =============== DONE WITH MIGRATION ================ 32624.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32624.8 LDB: Largest compute 2561 load 0.045140 is 13.6% of average load 0.331021 LDB: Average compute 0.012458 is 3.8% of average load 0.331021 LDB: TIME 32624.8 LOAD: AVG 0.331021 MAX 0.353561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32624.8 LOAD: AVG 0.331021 MAX 0.353561 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32624.8 LOAD: AVG 0.331021 MAX 0.349596 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32624.8 LDB: =============== DONE WITH MIGRATION ================ 32624.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42055500 273.008 -148.542 66.9951 -148.542 247.264 51.3071 66.9951 51.3071 41.7927 GPRESSURE: 42055500 241.116 -132.128 -4.82686 -184.243 144.994 -57.7843 118.783 -263.652 176.283 PRESSAVG: 42055500 58.4415 -24.3477 -0.674978 -24.3477 -17.45 59.8271 -0.674978 59.8271 8.0998 GPRESSAVG: 42055500 58.8224 -23.8085 -0.34645 -24.2359 -18.2748 59.9424 -0.479275 59.1011 8.52635 TIMING: 42055500 CPU: 32624.2, 0.00966801/step Wall: 32624.2, 0.00966801/step, 21.3354 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42055500 1914.3279 10435.3920 6873.1368 89.9369 -81657.7327 925.5995 0.0000 0.0000 24506.0727 -36913.2669 311.4264 -61419.3396 -36730.1885 310.3918 187.3549 187.4642 349429.0188 16.3638 16.3580 PRESSURE: 42056000 -150.854 137.354 -580.944 137.354 -456.576 -138.418 -580.944 -138.418 191.337 GPRESSURE: 42056000 -145.021 79.3019 -580.564 17.4673 -295.111 -171.36 -371.281 -29.6679 58.7119 PRESSAVG: 42056000 96.5893 -48.3108 -57.5644 -48.3108 -13.3996 19.7829 -57.5644 19.7829 6.20032 GPRESSAVG: 42056000 97.8635 -47.2967 -57.6447 -48.808 -12.7906 20.1205 -55.9506 18.9606 6.16537 TIMING: 42056000 CPU: 32629, 0.0095898/step Wall: 32629, 0.0095898/step, 21.1615 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42056000 1990.4178 10478.5809 6900.2634 95.7514 -81315.0846 589.4999 0.0000 0.0000 24363.2362 -36897.3351 309.6112 -61260.5713 -36718.3626 311.5146 -138.6978 -127.1398 348755.7814 29.7967 30.4127 PRESSURE: 42056500 -650.394 -328.717 -37.2005 -328.717 -71.7454 147.887 -37.2005 147.887 -279.131 GPRESSURE: 42056500 -635.902 -231.785 -6.89091 -414.891 78.3601 86.1574 -9.51471 33.0352 -315.54 PRESSAVG: 42056500 -0.593602 -49.1142 46.788 -49.1142 15.6447 5.78988 46.788 5.78988 11.4001 GPRESSAVG: 42056500 -0.479109 -49.6444 46.3905 -51.477 16.0145 4.85737 45.8691 6.24315 11.6925 TIMING: 42056500 CPU: 32633.8, 0.00958022/step Wall: 32633.8, 0.00958022/step, 21.139 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42056500 1931.8455 10499.0262 6862.7972 107.5463 -81593.3568 598.7225 0.0000 0.0000 24413.8843 -37179.5350 310.2548 -61593.4192 -37002.9914 310.3937 -333.7568 -291.0274 349414.8005 8.8170 9.0760 LDB: ============= START OF LOAD BALANCING ============== 32639.8 LDB: ============== END OF LOAD BALANCING =============== 32639.8 LDB: =============== DONE WITH MIGRATION ================ 32639.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32640.2 LDB: Largest compute 78 load 0.044138 is 13.4% of average load 0.328891 LDB: Average compute 0.012442 is 3.8% of average load 0.328891 LDB: TIME 32640.2 LOAD: AVG 0.328891 MAX 0.352873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32640.2 LOAD: AVG 0.328891 MAX 0.352873 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32640.2 LOAD: AVG 0.328891 MAX 0.348028 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32640.2 LDB: =============== DONE WITH MIGRATION ================ 32640.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42057000 103.449 -328.402 -33.5451 -328.402 70.3542 177.635 -33.5451 177.635 -48.723 GPRESSURE: 42057000 172.596 -244.351 -84.3994 -142.856 118.448 -47.8259 34.196 106.085 -58.7077 PRESSAVG: 42057000 -18.6536 -41.8742 3.88695 -41.8742 9.7513 3.40623 3.88695 3.40623 33.191 GPRESSAVG: 42057000 -17.7321 -42.579 5.62914 -41.3785 8.75086 5.73847 4.15024 2.50255 31.0698 TIMING: 42057000 CPU: 32638.6, 0.00962/step Wall: 32638.6, 0.00962/step, 21.2255 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42057000 1860.5372 10469.1351 6854.5543 85.8728 -81224.5330 540.0009 0.0000 0.0000 24384.6396 -37029.7930 309.8832 -61414.4326 -36855.8580 309.8917 41.6933 77.4455 349696.6753 8.0963 7.3628 PRESSURE: 42057500 -350.445 -2.43313 -118.298 -2.43313 -298.123 -92.1226 -118.298 -92.1226 146.118 GPRESSURE: 42057500 -219.875 17.9747 18.2873 -32.8606 -332.028 -156.239 -142.047 -56.4541 119.735 PRESSAVG: 42057500 32.9616 -55.9323 -11.052 -55.9323 -98.5634 3.9776 -11.052 3.9776 16.094 GPRESSAVG: 42057500 31.8724 -58.096 -13.4275 -54.5479 -99.2997 4.23925 -10.6797 3.34207 15.8951 TIMING: 42057500 CPU: 32643.4, 0.00958418/step Wall: 32643.4, 0.00958418/step, 21.1451 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42057500 1934.9815 10372.4273 6889.0365 108.0355 -81806.1431 943.4954 0.0000 0.0000 24500.7667 -37057.4003 311.3589 -61558.1669 -36874.4093 310.2550 -167.4829 -144.0560 351286.0086 -16.5026 -17.1774 PRESSURE: 42058000 -278.548 293.626 233.032 293.626 -327.053 -76.297 233.032 -76.297 -397.997 GPRESSURE: 42058000 -244.53 315.934 224.777 413.117 -386.62 -209.564 106.009 -23.7746 -366.358 PRESSAVG: 42058000 12.8442 10.4713 47.559 10.4713 7.99297 2.27247 47.559 2.27247 -9.06281 GPRESSAVG: 42058000 12.3711 12.5211 48.1736 9.38285 7.49901 0.55196 46.396 4.34413 -8.46123 TIMING: 42058000 CPU: 32648.2, 0.00960538/step Wall: 32648.2, 0.00960538/step, 21.1905 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42058000 1914.6331 10570.3234 6881.8092 83.7939 -81212.1632 541.4718 0.0000 0.0000 24370.4002 -36849.7317 309.7022 -61220.1319 -36679.6324 310.2173 -334.5328 -332.5026 350931.0061 3.9248 3.8030 PRESSURE: 42058500 -205.14 -38.5426 182.144 -38.5426 158.392 -135.765 182.144 -135.765 227.646 GPRESSURE: 42058500 -354.232 -120.301 255.437 136.963 116.53 -210.891 151.77 -6.61338 422.663 PRESSAVG: 42058500 10.2847 8.62079 15.5286 8.62079 -37.7419 -38.9928 15.5286 -38.9928 2.79215 GPRESSAVG: 42058500 10.7854 9.60328 14.9489 8.47599 -38.0076 -37.722 16.4548 -40.9023 2.86158 TIMING: 42058500 CPU: 32653, 0.00966606/step Wall: 32653, 0.00966606/step, 21.3231 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42058500 1884.6683 10520.2101 6868.6954 85.8706 -81479.2930 664.4787 0.0000 0.0000 24375.3148 -37080.0551 309.7647 -61455.3699 -36912.3335 310.1077 60.2996 61.6538 349162.7760 -8.2217 -8.1202 LDB: ============= START OF LOAD BALANCING ============== 32655.2 LDB: ============== END OF LOAD BALANCING =============== 32655.2 LDB: =============== DONE WITH MIGRATION ================ 32655.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32655.6 LDB: Largest compute 276 load 0.043866 is 13.2% of average load 0.332295 LDB: Average compute 0.012465 is 3.8% of average load 0.332295 LDB: TIME 32655.6 LOAD: AVG 0.332295 MAX 0.365725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32655.6 LOAD: AVG 0.332295 MAX 0.365725 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32655.6 LOAD: AVG 0.332295 MAX 0.351271 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32655.6 LDB: =============== DONE WITH MIGRATION ================ 32655.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42059000 326.555 -191.336 146.5 -191.336 -83.0212 -189.114 146.5 -189.114 -165.04 GPRESSURE: 42059000 252.782 -258.47 54.0683 28.4974 23.5938 -116.164 267.928 -191.411 -120.5 PRESSAVG: 42059000 56.9922 -4.15475 44.4634 -4.15475 -28.8906 -64.5687 44.4634 -64.5687 0.664958 GPRESSAVG: 42059000 57.9055 -4.08366 41.9794 -3.94083 -28.9999 -63.9687 46.3362 -64.1163 0.45744 TIMING: 42059000 CPU: 32657.9, 0.00967156/step Wall: 32657.9, 0.00967156/step, 21.3339 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42059000 1950.4866 10377.1508 6870.3243 89.2225 -81430.7784 592.9963 0.0000 0.0000 24332.3722 -37218.2257 309.2190 -61550.5979 -37042.5843 309.6172 26.1645 51.9585 347898.2040 9.5889 9.7877 PRESSURE: 42059500 162.333 -235.369 -21.4455 -235.369 -23.9933 456.05 -21.4455 456.05 124.222 GPRESSURE: 42059500 159.858 -99.9995 136.43 -155.943 111.137 495.729 23.6819 211.601 54.968 PRESSAVG: 42059500 23.3446 1.90519 -19.2901 1.90519 -14.1469 55.0285 -19.2901 55.0285 13.3327 GPRESSAVG: 42059500 20.9596 2.31868 -18.7882 1.72115 -13.0639 55.3005 -17.8871 54.3138 14.3702 TIMING: 42059500 CPU: 32662.7, 0.00961296/step Wall: 32662.7, 0.00961296/step, 21.2033 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42059500 1883.5397 10457.2207 6868.1289 97.7594 -81278.2319 565.6103 0.0000 0.0000 24281.7135 -37124.2593 308.5752 -61405.9729 -36942.1306 309.8022 87.5207 108.6541 348932.9097 7.5101 7.4220 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 747.911 -267.515 -159.769 -267.515 75.2835 65.2969 -159.769 65.2969 427.825 GPRESSURE: 42060000 730.523 -134.138 -99.3743 -182.137 148.017 41.5513 -261.9 143.801 492.068 PRESSAVG: 42060000 41.7103 7.68822 4.85957 7.68822 -34.3711 -32.4071 4.85957 -32.4071 18.91 GPRESSAVG: 42060000 42.6012 7.56914 3.89581 7.21547 -33.556 -32.2125 5.74464 -31.2358 18.9904 TIMING: 42060000 CPU: 32667.5, 0.00974051/step Wall: 32667.5, 0.00974051/step, 21.4832 hours remaining, 3932.792969 MB of memory 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 1830.1948 10379.3808 6835.0640 116.6164 -81352.3111 639.9534 0.0000 0.0000 24258.4158 -37292.6858 308.2791 -61551.1016 -37118.8039 309.3958 417.0064 456.8694 348567.1691 8.7497 9.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42060000 LDB: ============= START OF LOAD BALANCING ============== 32670.7 LDB: ============== END OF LOAD BALANCING =============== 32670.7 LDB: =============== DONE WITH MIGRATION ================ 32670.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32671.1 LDB: Largest compute 78 load 0.044616 is 13.5% of average load 0.330842 LDB: Average compute 0.012463 is 3.8% of average load 0.330842 LDB: TIME 32671.1 LOAD: AVG 0.330842 MAX 0.363095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32671.1 LOAD: AVG 0.330842 MAX 0.363095 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32671.1 LOAD: AVG 0.330842 MAX 0.350489 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32671.1 LDB: =============== DONE WITH MIGRATION ================ 32671.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42060500 8.22929 212.107 -78.0182 212.107 -136.403 54.8156 -78.0182 54.8156 162.469 GPRESSURE: 42060500 61.5926 126.395 -12.0548 394.307 -142.616 -134.448 -3.12938 177.623 263.696 PRESSAVG: 42060500 54.9751 -9.40198 63.8262 -9.40198 -17.3127 -33.8981 63.8262 -33.8981 41.3891 GPRESSAVG: 42060500 56.6844 -10.2016 65.2818 -6.75721 -18.0374 -34.9964 62.8195 -32.3517 39.3752 TIMING: 42060500 CPU: 32672.4, 0.00966609/step Wall: 32672.4, 0.00966609/step, 21.3177 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42060500 1813.2813 10336.5785 6901.8167 86.5122 -81404.8010 592.9031 0.0000 0.0000 24389.8165 -37283.8927 309.9490 -61673.7092 -37102.0551 308.7468 11.4321 60.8909 350580.2986 26.3505 26.0074 PRESSURE: 42061000 168.531 159.096 602.393 159.096 -574.213 -95.336 602.393 -95.336 644.522 GPRESSURE: 42061000 113.621 202.236 578.078 65.054 -491.637 -194.44 543.45 113.322 606.062 PRESSAVG: 42061000 22.8966 33.7846 2.42038 33.7846 -20.5144 21.2393 2.42038 21.2393 -29.365 GPRESSAVG: 42061000 22.4584 32.2233 3.46018 33.5885 -20.6869 23.1579 1.52007 20.2932 -30.18 TIMING: 42061000 CPU: 32677.2, 0.00961149/step Wall: 32677.2, 0.00961149/step, 21.196 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42061000 1899.2907 10486.5599 6868.9317 89.5256 -81429.1321 527.3861 0.0000 0.0000 24595.4697 -36961.9684 312.5624 -61557.4382 -36777.1309 309.9132 79.6135 76.0153 349261.9641 -8.9943 -9.4695 PRESSURE: 42061500 -39.5283 -399.621 -268.103 -399.621 81.773 -35.0629 -268.103 -35.0629 804.69 GPRESSURE: 42061500 -57.0956 -298.193 -286.252 -281.209 94.5343 -6.98946 -242.079 -84.0987 794.029 PRESSAVG: 42061500 96.477 -54.0561 22.6213 -54.0561 -17.0416 9.83355 22.6213 9.83355 23.1793 GPRESSAVG: 42061500 94.6729 -54.4979 21.8532 -56.4341 -16.9711 10.405 24.3215 8.48214 22.035 TIMING: 42061500 CPU: 32682, 0.00964289/step Wall: 32682, 0.00964289/step, 21.2639 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42061500 1946.3983 10501.3540 6879.4882 91.7847 -81401.1030 738.1138 0.0000 0.0000 24465.6086 -36778.3555 310.9121 -61243.9641 -36593.7352 310.8678 282.3117 277.1560 348127.2375 34.2049 33.2456 LDB: ============= START OF LOAD BALANCING ============== 32686.1 LDB: ============== END OF LOAD BALANCING =============== 32686.1 LDB: =============== DONE WITH MIGRATION ================ 32686.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32686.5 LDB: Largest compute 78 load 0.044108 is 13.4% of average load 0.330098 LDB: Average compute 0.012473 is 3.8% of average load 0.330098 LDB: TIME 32686.5 LOAD: AVG 0.330098 MAX 0.358385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32686.5 LOAD: AVG 0.330098 MAX 0.358385 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32686.5 LOAD: AVG 0.330098 MAX 0.349586 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32686.5 LDB: =============== DONE WITH MIGRATION ================ 32686.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42062000 -64.5035 126.945 379.309 126.945 209.062 -245.912 379.309 -245.912 103.369 GPRESSURE: 42062000 -17.051 59.8718 374.496 57.8758 262.762 -155.866 205.375 -442.857 6.49951 PRESSAVG: 42062000 81.8841 -79.783 11.4793 -79.783 -50.2284 -8.50883 11.4793 -8.50883 -10.1392 GPRESSAVG: 42062000 82.9767 -82.2617 10.3055 -79.5782 -51.18 -10.0899 13.4915 -8.75763 -11.3055 TIMING: 42062000 CPU: 32686.8, 0.00967094/step Wall: 32686.8, 0.00967094/step, 21.3244 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42062000 1909.4937 10522.8060 6894.6719 88.0419 -81299.6428 456.9763 0.0000 0.0000 24528.1352 -36899.5178 311.7067 -61427.6530 -36714.2487 311.6113 82.6427 84.0702 349838.5582 7.1722 6.8304 PRESSURE: 42062500 -116.948 -178.518 -64.7285 -178.518 447.14 -92.235 -64.7285 -92.235 175.455 GPRESSURE: 42062500 78.7465 -283.052 119.174 -102.126 351.11 -108.741 -11.534 -29.8145 121.925 PRESSAVG: 42062500 19.3823 -75.5476 45.9933 -75.5476 -31.6776 -56.3974 45.9933 -56.3974 41.4513 GPRESSAVG: 42062500 18.6833 -75.9905 47.7425 -76.5764 -31.6692 -54.71 44.1408 -56.7974 41.3781 TIMING: 42062500 CPU: 32691.7, 0.00965789/step Wall: 32691.7, 0.00965789/step, 21.2943 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42062500 1853.9049 10311.2884 6888.7489 89.6744 -81498.4731 650.5160 0.0000 0.0000 24598.7798 -37105.5608 312.6045 -61704.3406 -36915.6240 309.4768 168.5489 183.9271 349991.7985 9.7187 9.4641 PRESSURE: 42063000 264.908 26.8154 -274.096 26.8154 110.222 255.319 -274.096 255.319 184.275 GPRESSURE: 42063000 321.542 145.814 -172.644 -88.6418 34.4183 71.9256 -47.0458 157.224 274.089 PRESSAVG: 42063000 24.7501 -47.1441 5.74926 -47.1441 -43.3909 5.3831 5.74926 5.3831 16.5618 GPRESSAVG: 42063000 23.5192 -44.4852 7.35731 -49.3288 -42.7526 5.62432 7.67407 5.47198 16.1477 TIMING: 42063000 CPU: 32696.5, 0.00977079/step Wall: 32696.5, 0.00977079/step, 21.5419 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42063000 1887.1175 10363.3210 6877.0775 94.5607 -81495.4101 528.4775 0.0000 0.0000 24547.4362 -37197.4197 311.9520 -61744.8559 -37016.1665 310.0650 186.4680 210.0166 349561.4876 -0.6930 -1.0286 LDB: ============= START OF LOAD BALANCING ============== 32701.7 LDB: ============== END OF LOAD BALANCING =============== 32701.7 LDB: =============== DONE WITH MIGRATION ================ 32701.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32702 LDB: Largest compute 78 load 0.043634 is 13.3% of average load 0.329203 LDB: Average compute 0.012449 is 3.8% of average load 0.329203 LDB: TIME 32702 LOAD: AVG 0.329203 MAX 0.366413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32702.1 LOAD: AVG 0.329203 MAX 0.366413 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32702.1 LOAD: AVG 0.329203 MAX 0.348601 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32702.1 LDB: =============== DONE WITH MIGRATION ================ 32702.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42063500 224.2 -72.6411 91.8067 -72.6411 138.029 127.681 91.8067 127.681 -378.571 GPRESSURE: 42063500 208.841 -85.9312 202.773 -67.59 112.033 50.1546 -86.997 206.619 -302.838 PRESSAVG: 42063500 -19.5641 -48.298 17.1896 -48.298 -29.3464 -56.5685 17.1896 -56.5685 -1.33735 GPRESSAVG: 42063500 -17.916 -48.6377 17.9878 -46.893 -29.7665 -54.6225 17.6237 -57.9092 -0.804597 TIMING: 42063500 CPU: 32701.4, 0.00976299/step Wall: 32701.4, 0.00976299/step, 21.5233 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42063500 1866.6937 10521.9220 6825.0932 93.3201 -81550.9070 670.3247 0.0000 0.0000 24374.2847 -37199.2687 309.7516 -61573.5533 -37023.7053 309.3727 -5.4477 6.0119 349487.5428 -16.7493 -16.1624 PRESSURE: 42064000 375.169 85.5286 271.869 85.5286 211.415 -465.422 271.869 -465.422 146.663 GPRESSURE: 42064000 192.615 -55.2283 70.5596 31.1256 263.364 -561.153 285.763 -339.064 301.227 PRESSAVG: 42064000 -1.03256 -28.1564 63.0637 -28.1564 -7.67298 -21.061 63.0637 -21.061 14.4143 GPRESSAVG: 42064000 -1.81525 -29.1715 61.564 -28.3032 -7.28985 -23 62.1651 -19.4146 15.3885 TIMING: 42064000 CPU: 32706.2, 0.00965564/step Wall: 32706.2, 0.00965564/step, 21.2853 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42064000 1892.4264 10481.5077 6860.8498 89.4881 -81420.3972 692.1750 0.0000 0.0000 24416.2683 -36987.6819 310.2851 -61403.9502 -36811.1678 310.6458 244.4156 252.4020 349435.8496 1.9029 2.0945 PRESSURE: 42064500 -153.381 -91.7489 -40.7929 -91.7489 542.374 224.097 -40.7929 224.097 254.362 GPRESSURE: 42064500 -62.6514 -60.2441 11.082 3.56088 531.312 225.653 36.0979 76.2622 322.79 PRESSAVG: 42064500 20.1682 33.7252 -30.6999 33.7252 -25.9586 -58.1287 -30.6999 -58.1287 -34.0521 GPRESSAVG: 42064500 23.9345 34.0889 -31.3116 34.9165 -27.2184 -56.6298 -30.4761 -58.85 -34.2982 TIMING: 42064500 CPU: 32711.1, 0.00963249/step Wall: 32711.1, 0.00963249/step, 21.233 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42064500 1865.2526 10386.3102 6866.0569 97.5504 -81860.1767 869.3765 0.0000 0.0000 24525.9767 -37249.6535 311.6793 -61775.6301 -37059.9182 310.4656 214.4514 263.8170 348388.9417 -13.2808 -12.5274 LDB: ============= START OF LOAD BALANCING ============== 32717.1 LDB: ============== END OF LOAD BALANCING =============== 32717.1 LDB: =============== DONE WITH MIGRATION ================ 32717.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32717.5 LDB: Largest compute 2553 load 0.043477 is 13.2% of average load 0.329816 LDB: Average compute 0.012474 is 3.8% of average load 0.329816 LDB: TIME 32717.5 LOAD: AVG 0.329816 MAX 0.348213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32717.5 LOAD: AVG 0.329816 MAX 0.348213 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32717.5 LOAD: AVG 0.329816 MAX 0.348213 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32717.5 LDB: =============== DONE WITH MIGRATION ================ 32717.5 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 449.8 16.1019 11.277 16.1019 548.408 45.9314 11.277 45.9314 113.184 GPRESSURE: 42065000 412.044 -11.1149 -154.509 -44.3694 542.781 -7.5619 -11.6935 38.1994 175.677 PRESSAVG: 42065000 3.12666 19.0701 -21.1639 19.0701 -2.27237 -111.311 -21.1639 -111.311 12.0816 GPRESSAVG: 42065000 4.30884 17.2727 -22.2188 19.1795 -2.94963 -112.07 -19.7226 -109.392 12.0982 TIMING: 42065000 CPU: 32715.9, 0.00965873/step Wall: 32715.9, 0.00965873/step, 21.2895 hours remaining, 3932.792969 MB of memory 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 1864.2654 10373.9933 6862.7223 85.4958 -81431.1704 608.9934 0.0000 0.0000 24474.8529 -37160.8473 311.0296 -61635.7002 -36984.9315 309.2544 370.4641 376.8340 348799.3841 4.3120 4.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42065000 PRESSURE: 42065500 365.982 -178.329 226.209 -178.329 31.5622 -157.078 226.209 -157.078 -230.51 GPRESSURE: 42065500 426.003 -252.763 225.893 -163.721 141.262 -188.419 324.968 -158.717 -336.661 PRESSAVG: 42065500 61.2334 15.2534 16.7474 15.2534 -61.4215 -99.0766 16.7474 -99.0766 -21.0095 GPRESSAVG: 42065500 60.7815 16.4371 17.2617 14.8162 -60.4165 -99.0253 16.6741 -99.5653 -18.556 TIMING: 42065500 CPU: 32720.7, 0.00960156/step Wall: 32720.7, 0.00960156/step, 21.1621 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42065500 1917.1824 10460.7365 6883.1417 91.3838 -81306.5364 702.7204 0.0000 0.0000 24491.8617 -36759.5099 311.2458 -61251.3716 -36579.6898 310.5323 55.6777 76.8681 350702.9994 -7.0659 -6.0637 PRESSURE: 42066000 -168.556 -117.265 -371.003 -117.265 128.458 52.3356 -371.003 52.3356 -160.614 GPRESSURE: 42066000 -60.5476 -156.125 -350.193 -120.794 -53.3675 -79.1366 -464.077 220.168 -34.8375 PRESSAVG: 42066000 44.5698 -12.5378 2.00638 -12.5378 -12.3697 -7.07623 2.00638 -7.07623 8.35403 GPRESSAVG: 42066000 46.3374 -13.5993 1.78772 -10.1607 -13.2836 -7.24675 0.223678 -4.56614 7.64792 TIMING: 42066000 CPU: 32725.5, 0.00962878/step Wall: 32725.5, 0.00962878/step, 21.2208 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42066000 1891.1968 10395.5091 6932.0834 98.7896 -81012.3579 449.7085 0.0000 0.0000 24327.7729 -36917.2976 309.1605 -61245.0705 -36737.1015 311.5032 -66.9041 -49.5842 351220.4745 13.5180 13.5673 PRESSURE: 42066500 -304.763 -210.109 174.139 -210.109 -353.289 -40.7092 174.139 -40.7092 434.421 GPRESSURE: 42066500 -126.011 -146.87 119.977 -25.7951 -337.568 85.9623 408.541 -149.249 234.799 PRESSAVG: 42066500 0.111439 -61.1215 67.0088 -61.1215 -3.18749 -32.7683 67.0088 -32.7683 2.64346 GPRESSAVG: 42066500 -0.264548 -59.4746 65.4328 -60.9382 -2.23424 -32.2001 68.0867 -35.8418 1.06304 TIMING: 42066500 CPU: 32730.3, 0.00961283/step Wall: 32730.3, 0.00961282/step, 21.1843 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42066500 1866.9963 10411.0980 6886.2819 76.3353 -80886.7676 423.5205 0.0000 0.0000 24302.5416 -36919.9940 308.8399 -61222.5356 -36745.9353 309.3451 -74.5435 -76.2601 350663.5920 -0.1442 -0.4786 LDB: ============= START OF LOAD BALANCING ============== 32732.5 LDB: ============== END OF LOAD BALANCING =============== 32732.5 LDB: =============== DONE WITH MIGRATION ================ 32732.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32732.9 LDB: Largest compute 78 load 0.043835 is 13.3% of average load 0.330167 LDB: Average compute 0.012462 is 3.8% of average load 0.330167 LDB: TIME 32732.9 LOAD: AVG 0.330167 MAX 0.354163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32732.9 LOAD: AVG 0.330167 MAX 0.354163 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32732.9 LOAD: AVG 0.330167 MAX 0.349724 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32732.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32732.9 PRESSURE: 42067000 -333.935 -75.8075 108.455 -75.8075 -175.471 -98.7762 108.455 -98.7762 -190.84 GPRESSURE: 42067000 -315.954 -57.3246 27.2327 -210.82 -30.3822 -34.3449 59.6443 -50.1548 -251.811 PRESSAVG: 42067000 -44.9792 -36.1355 63.6542 -36.1355 8.08459 -78.5249 63.6542 -78.5249 20.4369 GPRESSAVG: 42067000 -46.168 -36.2428 64.331 -36.4472 9.89898 -79.8154 62.777 -75.691 21.1245 TIMING: 42067000 CPU: 32735.1, 0.00956414/step Wall: 32735.1, 0.00956415/step, 21.0757 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42067000 1903.1589 10369.9208 6887.3286 97.4936 -81489.8921 749.2633 0.0000 0.0000 24520.0510 -36962.6759 311.6040 -61482.7270 -36788.1028 309.9764 -233.4153 -199.3826 350108.8454 -5.4859 -5.0482 PRESSURE: 42067500 383.925 -172.451 66.8012 -172.451 122.192 294.529 66.8012 294.529 -475.942 GPRESSURE: 42067500 358.298 -183.453 -57.8229 -207.335 162.82 351.037 27.6609 31.5211 -411.085 PRESSAVG: 42067500 -15.6287 -6.43283 51.8248 -6.43283 -66.883 -46.1453 51.8248 -46.1453 -1.88169 GPRESSAVG: 42067500 -14.4696 -7.04855 51.8617 -7.46762 -65.3907 -46.1544 50.1506 -50.0646 -3.81021 TIMING: 42067500 CPU: 32739.9, 0.00965081/step Wall: 32739.9, 0.00965081/step, 21.2653 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42067500 1893.8196 10418.1072 6881.6646 90.7171 -81373.3469 611.9989 0.0000 0.0000 24403.7821 -37073.2573 310.1264 -61477.0394 -36894.2420 310.7259 10.0584 36.6779 349221.7866 -28.1311 -27.8902 PRESSURE: 42068000 -704.519 158.891 399.914 158.891 -457.203 409.173 399.914 409.173 -215.767 GPRESSURE: 42068000 -598.538 -50.7024 378.59 297.931 -408.918 336.903 466.408 311.237 -304.311 PRESSAVG: 42068000 -21.0365 31.309 60.5709 31.309 51.999 -26.4355 60.5709 -26.4355 -12.4174 GPRESSAVG: 42068000 -21.455 32.5813 60.6526 31.469 52.8069 -26.8887 60.8541 -22.4737 -12.9396 TIMING: 42068000 CPU: 32744.7, 0.00961542/step Wall: 32744.7, 0.00961542/step, 21.186 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42068000 1920.7107 10469.3294 6906.5409 82.4486 -81443.0986 535.4210 0.0000 0.0000 24503.1598 -37025.4882 311.3893 -61528.6480 -36849.4284 310.8802 -459.1630 -437.2556 349445.1658 6.1817 6.1374 LDB: ============= START OF LOAD BALANCING ============== 32747.9 LDB: ============== END OF LOAD BALANCING =============== 32747.9 LDB: =============== DONE WITH MIGRATION ================ 32747.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32748.3 LDB: Largest compute 2466 load 0.043365 is 13.2% of average load 0.328522 LDB: Average compute 0.012442 is 3.8% of average load 0.328522 LDB: TIME 32748.3 LOAD: AVG 0.328522 MAX 0.353227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32748.3 LOAD: AVG 0.328522 MAX 0.353227 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32748.3 LOAD: AVG 0.328522 MAX 0.347233 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32748.3 LDB: =============== DONE WITH MIGRATION ================ 32748.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42068500 -999.15 -155.882 15.541 -155.882 -208.542 189.892 15.541 189.892 -159.36 GPRESSURE: 42068500 -1057.61 -144.725 -39.569 -101.061 -163.106 142.373 -46.8669 -15.3014 -109.509 PRESSAVG: 42068500 -32.8409 -2.5158 98.3775 -2.5158 15.4276 69.5217 98.3775 69.5217 -25.3609 GPRESSAVG: 42068500 -33.8554 -5.07558 100.603 -3.16511 16.1903 72.4412 96.8114 66.5339 -23.8124 TIMING: 42068500 CPU: 32749.5, 0.00963458/step Wall: 32749.5, 0.00963458/step, 21.2269 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42068500 1936.5873 10388.1214 6941.4037 100.1277 -81418.6586 560.8514 0.0000 0.0000 24478.7385 -37012.8286 311.0790 -61491.5671 -36835.6123 311.1576 -455.6842 -443.4069 351449.6775 -14.2580 -13.8258 PRESSURE: 42069000 -745.043 89.3279 16.3533 89.3279 -301.027 98.1618 16.3533 98.1618 246.856 GPRESSURE: 42069000 -733.457 77.3334 112.113 157.739 -207.333 19.4311 107.374 155.163 166.242 PRESSAVG: 42069000 -2.28007 -22.0536 31.0499 -22.0536 -22.7508 -3.53508 31.0499 -3.53508 29.8103 GPRESSAVG: 42069000 -2.36539 -22.9377 29.5808 -20.9342 -21.8511 -3.90391 33.563 -2.86332 29.0508 TIMING: 42069000 CPU: 32754.4, 0.00964621/step Wall: 32754.4, 0.00964621/step, 21.2511 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42069000 1918.3173 10460.8047 6933.7710 100.6592 -81109.6998 461.4296 0.0000 0.0000 24315.0512 -36919.6668 308.9988 -61234.7180 -36741.4942 310.6739 -266.4049 -258.1827 351144.8499 1.5931 1.6115 PRESSURE: 42069500 -229.659 20.5101 59.1561 20.5101 -97.1676 19.5313 59.1561 19.5313 -179.864 GPRESSURE: 42069500 -352.991 -40.5724 51.8638 -69.9964 -1.19367 -107.01 -96.5097 148.697 -112.683 PRESSAVG: 42069500 -42.3557 -20.2412 59.6943 -20.2412 -21.9268 59.9038 59.6943 59.9038 -15.5531 GPRESSAVG: 42069500 -40.5966 -18.9277 59.4743 -19.7109 -22.03 60.1176 60.1778 59.7519 -14.9464 TIMING: 42069500 CPU: 32759.2, 0.00963011/step Wall: 32759.2, 0.00963011/step, 21.2143 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42069500 1910.0330 10518.8849 6887.5287 86.0449 -80999.4240 452.6788 0.0000 0.0000 24544.0039 -36600.2498 311.9084 -61144.2537 -36420.7314 310.7345 -168.8968 -155.6226 350764.8867 -26.6119 -25.8577 LDB: ============= START OF LOAD BALANCING ============== 32763.3 LDB: ============== END OF LOAD BALANCING =============== 32763.3 LDB: =============== DONE WITH MIGRATION ================ 32763.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32763.7 LDB: Largest compute 2466 load 0.044316 is 13.4% of average load 0.329916 LDB: Average compute 0.012403 is 3.8% of average load 0.329916 LDB: TIME 32763.7 LOAD: AVG 0.329916 MAX 0.354832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32763.7 LOAD: AVG 0.329916 MAX 0.354832 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32763.7 LOAD: AVG 0.329916 MAX 0.347173 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32763.7 LDB: =============== DONE WITH MIGRATION ================ 32763.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42070000 -72.3315 -187.005 87.0256 -187.005 -20.7123 477.891 87.0256 477.891 588.161 GPRESSURE: 42070000 -15.9586 -361.327 124.39 -168.864 180.113 487.055 -0.106119 460.855 392.255 PRESSAVG: 42070000 130.749 24.9149 15.3073 24.9149 -34.8114 14.5152 15.3073 14.5152 -4.32065 GPRESSAVG: 42070000 130.91 25.4915 17.1154 24.5031 -33.4917 14.4262 15.5688 14.0141 -5.17865 TIMING: 42070000 CPU: 32764, 0.00956896/step Wall: 32764, 0.00956896/step, 21.0783 hours remaining, 3932.792969 MB of memory 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 1933.7599 10419.4339 6864.1729 84.4548 -81417.1528 798.6940 0.0000 0.0000 24431.9074 -36884.7298 310.4839 -61316.6372 -36706.4849 311.1988 165.0389 185.4696 349553.6926 30.5389 30.7466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42070000 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: 42070500 -133.962 -152.572 -261.395 -152.572 209.636 -374.906 -261.395 -374.906 251.211 GPRESSURE: 42070500 -51.2282 -184.086 -290.445 108.5 220.924 -510.593 -88.1976 -378.798 216.988 PRESSAVG: 42070500 108.763 -21.2465 34.7819 -21.2465 -102.917 -3.21929 34.7819 -3.21929 -14.5472 GPRESSAVG: 42070500 107.788 -21.3465 35.6079 -19.935 -104.582 -2.71946 33.8996 -1.96634 -13.5161 TIMING: 42070500 CPU: 32768.8, 0.00960794/step Wall: 32768.8, 0.00960794/step, 21.1628 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42070500 1912.5341 10561.3812 6974.3657 107.5016 -81068.1569 533.3855 0.0000 0.0000 24376.5507 -36602.4381 309.7804 -60978.9888 -36423.5003 311.0052 108.9617 128.8948 350031.2258 -2.9004 -3.4367 PRESSURE: 42071000 429.239 41.1232 -148.079 41.1232 -372.434 121.537 -148.079 121.537 430.801 GPRESSURE: 42071000 336.25 -85.0805 -150.528 3.20547 -154.59 206.349 -152.019 -1.06872 349.223 PRESSAVG: 42071000 1.99241 14.1473 -1.75291 14.1473 -33.085 47.7261 -1.75291 47.7261 -7.68557 GPRESSAVG: 42071000 1.24379 15.4235 -2.69099 13.4735 -32.9578 45.674 -0.349998 47.326 -8.21701 TIMING: 42071000 CPU: 32773.5, 0.00951722/step Wall: 32773.5, 0.00951722/step, 20.9617 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42071000 1876.7462 10581.6830 6932.3977 87.8608 -81448.1642 722.0008 0.0000 0.0000 24353.4925 -36893.9832 309.4874 -61247.4757 -36710.3602 311.5784 162.5352 176.9610 351809.5203 -12.9261 -13.3103 LDB: ============= START OF LOAD BALANCING ============== 32778.6 LDB: ============== END OF LOAD BALANCING =============== 32778.6 LDB: =============== DONE WITH MIGRATION ================ 32778.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32779 LDB: Largest compute 2466 load 0.043707 is 13.2% of average load 0.330914 LDB: Average compute 0.012461 is 3.8% of average load 0.330914 LDB: TIME 32779 LOAD: AVG 0.330914 MAX 0.361063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32779 LOAD: AVG 0.330914 MAX 0.361063 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32779 LOAD: AVG 0.330914 MAX 0.349574 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32779 LDB: =============== DONE WITH MIGRATION ================ 32779 Info: useSync: 1 useProxySync: 0 PRESSURE: 42071500 -379.919 186.284 295.343 186.284 133.916 -102.513 295.343 -102.513 -242.888 GPRESSURE: 42071500 -373.335 84.2163 339.323 182.666 88.2047 -244.77 315.353 -121.536 -153.504 PRESSAVG: 42071500 4.76265 76.2635 -26.7162 76.2635 16.4871 -9.31309 -26.7162 -9.31309 4.44813 GPRESSAVG: 42071500 4.09854 76.3826 -26.6242 75.5944 14.472 -8.93168 -24.0471 -9.70266 4.71125 TIMING: 42071500 CPU: 32778.3, 0.00957464/step Wall: 32778.3, 0.00957464/step, 21.0868 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42071500 1956.1626 10436.9509 6895.3527 94.9019 -81688.9385 835.8473 0.0000 0.0000 24212.5203 -37257.2028 307.6959 -61469.7231 -37080.5503 310.2305 -162.9634 -146.2115 351084.5990 8.5659 7.7606 PRESSURE: 42072000 47.7233 -124.216 103.394 -124.216 -113.688 -127.332 103.394 -127.332 406.254 GPRESSURE: 42072000 -59.9015 -102.609 177.343 -84.8581 56.6203 -62.5143 41.9371 -177.45 377.836 PRESSAVG: 42072000 51.4111 47.792 -86.6723 47.792 49.3392 -38.4038 -86.6723 -38.4038 -3.58651 GPRESSAVG: 42072000 50.7457 45.7222 -86.9777 50.5911 50.4799 -38.5477 -86.5497 -39.0164 -2.71492 TIMING: 42072000 CPU: 32783.1, 0.00960776/step Wall: 32783.1, 0.00960776/step, 21.1584 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42072000 1875.5729 10493.4300 6887.0320 111.7333 -81598.1487 686.8633 0.0000 0.0000 24478.4988 -37065.0184 311.0759 -61543.5172 -36878.4829 309.6060 113.4296 124.8518 349720.3382 32.3879 32.8369 PRESSURE: 42072500 -130.171 -356.505 189.358 -356.505 -626.379 228.533 189.358 228.533 -118.124 GPRESSURE: 42072500 49.2473 -261.373 225.99 -386.009 -563.674 184.615 212.993 150.624 -317.852 PRESSAVG: 42072500 81.524 10.2508 -52.9701 10.2508 -12.7512 5.82814 -52.9701 5.82814 -5.21546 GPRESSAVG: 42072500 81.656 12.2126 -52.3443 7.66925 -13.6359 5.18411 -52.9811 5.68467 -5.10563 TIMING: 42072500 CPU: 32787.9, 0.00959442/step Wall: 32787.9, 0.00959442/step, 21.1277 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42072500 1912.7633 10421.3113 6871.5517 90.3024 -81370.7166 566.8565 0.0000 0.0000 24302.2947 -37205.6366 308.8367 -61507.9313 -37028.2090 309.4394 -291.5581 -277.4262 351741.1251 21.1858 20.9715 LDB: ============= START OF LOAD BALANCING ============== 32794 LDB: ============== END OF LOAD BALANCING =============== 32794 LDB: =============== DONE WITH MIGRATION ================ 32794 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32794.4 LDB: Largest compute 2466 load 0.044074 is 13.4% of average load 0.328194 LDB: Average compute 0.012412 is 3.8% of average load 0.328194 LDB: TIME 32794.4 LOAD: AVG 0.328194 MAX 0.35411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32794.4 LOAD: AVG 0.328194 MAX 0.35411 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32794.4 LOAD: AVG 0.328194 MAX 0.347394 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32794.4 LDB: =============== DONE WITH MIGRATION ================ 32794.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42073000 -265.924 -150.949 -1.38324 -150.949 -278.625 70.5567 -1.38324 70.5567 328.744 GPRESSURE: 42073000 -156.92 -21.9724 41.7904 -176.628 -286.579 93.8272 -226.766 -16.3741 263.303 PRESSAVG: 42073000 118.96 28.4904 12.0234 28.4904 -118.551 7.15139 12.0234 7.15139 35.1872 GPRESSAVG: 42073000 119.288 29.0099 9.99162 29.2376 -117.337 6.72219 11.5644 8.81011 35.5349 TIMING: 42073000 CPU: 32792.8, 0.00970109/step Wall: 32792.8, 0.00970109/step, 21.3613 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42073000 1896.7508 10476.0432 6940.8805 93.6724 -81364.6548 606.4886 0.0000 0.0000 24319.4678 -37031.3516 309.0550 -61350.8194 -36852.1323 309.9545 -71.9348 -60.0655 352192.5244 11.8653 12.4953 PRESSURE: 42073500 306.454 211.493 -40.4061 211.493 -311.166 -12.9334 -40.4061 -12.9334 250.109 GPRESSURE: 42073500 342.653 336.995 -64.8493 267.095 -278.225 -32.1284 -161.234 -30.6117 180.831 PRESSAVG: 42073500 53.1901 42.8178 -97.9118 42.8178 -75.9413 21.8557 -97.9118 21.8557 -7.10806 GPRESSAVG: 42073500 52.0331 44.0944 -97.7016 44.0646 -76.7977 21.1723 -97.8105 23.1803 -7.52599 TIMING: 42073500 CPU: 32797.6, 0.0096557/step Wall: 32797.6, 0.0096557/step, 21.26 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42073500 1935.6244 10499.2633 6931.8421 93.8185 -81848.1930 849.7526 0.0000 0.0000 24599.6088 -36938.2832 312.6150 -61537.8921 -36764.4554 309.9381 81.7989 81.7530 349849.7769 -9.9531 -10.7635 PRESSURE: 42074000 -213.682 -244.19 -327.828 -244.19 -55.0785 79.473 -327.828 79.473 -126.235 GPRESSURE: 42074000 -153.062 -183.81 -331.427 -142.059 23.3 153.815 -207.719 -118.567 -208.723 PRESSAVG: 42074000 28.4758 20.2819 -38.2816 20.2819 -37.3746 31.9065 -38.2816 31.9065 3.86298 GPRESSAVG: 42074000 29.5424 21.7531 -36.6903 19.8624 -39.959 33.606 -39.3495 32.6411 3.39874 TIMING: 42074000 CPU: 32802.4, 0.00969438/step Wall: 32802.4, 0.00969439/step, 21.3438 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42074000 1934.4064 10444.2145 6847.9114 93.5919 -81454.5865 662.1549 0.0000 0.0000 24462.3521 -37009.9553 310.8708 -61472.3074 -36843.1962 309.8517 -131.6650 -112.8283 351787.6443 -1.6786 -2.3393 PRESSURE: 42074500 13.4307 116.441 333.605 116.441 -172.166 21.7583 333.605 21.7583 -23.7041 GPRESSURE: 42074500 122.695 169.811 252.583 163.535 -194.729 23.208 359.865 60.7691 -66.9073 PRESSAVG: 42074500 35.7185 15.5858 -40.3768 15.5858 -45.7658 18.8479 -40.3768 18.8479 16.4568 GPRESSAVG: 42074500 35.3944 15.311 -38.9396 16.627 -45.8774 20.5577 -39.8787 19.2663 15.4184 TIMING: 42074500 CPU: 32807.2, 0.00959048/step Wall: 32807.2, 0.00959048/step, 21.1137 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42074500 1907.0850 10418.8049 6877.9950 98.4268 -81474.1852 704.2091 0.0000 0.0000 24479.4879 -36988.1765 311.0885 -61467.6644 -36803.4332 310.6765 -60.8132 -46.3137 350441.7934 2.1365 1.6451 LDB: ============= START OF LOAD BALANCING ============== 32809.4 LDB: ============== END OF LOAD BALANCING =============== 32809.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32809.4 LDB: ============= START OF LOAD BALANCING ============== 32809.8 LDB: Largest compute 112 load 0.043828 is 13.3% of average load 0.329077 LDB: Average compute 0.012459 is 3.8% of average load 0.329077 LDB: TIME 32809.8 LOAD: AVG 0.329077 MAX 0.352198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32809.8 LOAD: AVG 0.329077 MAX 0.352198 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32809.8 LOAD: AVG 0.329077 MAX 0.347092 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32809.8 LDB: =============== DONE WITH MIGRATION ================ 32809.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42075000 -287.702 311.971 -149.624 311.971 499.372 -6.05941 -149.624 -6.05941 166.994 GPRESSURE: 42075000 -207.743 -13.211 -168.566 199.939 407.641 -191.375 30.3767 207.219 200.165 PRESSAVG: 42075000 41.1903 -9.19815 -49.5423 -9.19815 -45.7051 20.6797 -49.5423 20.6797 -16.1765 GPRESSAVG: 42075000 41.3334 -10.0147 -50.0713 -10.1472 -45.8357 20.6304 -48.3597 23.6153 -15.3778 TIMING: 42075000 CPU: 32812.1, 0.00969772/step Wall: 32812.1, 0.00969772/step, 21.3485 hours remaining, 3932.792969 MB of memory 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 1950.8416 10361.1924 6900.6238 94.1961 -81470.4099 655.6539 0.0000 0.0000 24617.3980 -36890.5041 312.8411 -61507.9021 -36704.8048 310.6278 126.2215 133.3544 349336.1683 -6.8971 -6.6267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42075000 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: 42075500 -109.538 275.657 -8.96685 275.657 457.201 -480.557 -8.96685 -480.557 -136.557 GPRESSURE: 42075500 -132.118 194.284 145.343 171.27 336.734 -338.869 -47.9269 -588.727 94.619 PRESSAVG: 42075500 32.6328 28.2017 -21.1724 28.2017 -9.32271 0.0534111 -21.1724 0.0534111 -15.4283 GPRESSAVG: 42075500 31.8959 29.3472 -20.1321 26.8442 -9.3833 -0.558389 -22.5352 -1.67232 -14.6647 TIMING: 42075500 CPU: 32817, 0.00976505/step Wall: 32817, 0.00976505/step, 21.4953 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42075500 1972.0428 10426.2839 6871.0562 97.1089 -81323.9258 542.1739 0.0000 0.0000 24301.4752 -37113.7850 308.8263 -61415.2602 -36944.6893 310.1788 70.3687 99.7451 349911.3312 2.6273 2.6160 PRESSURE: 42076000 -6.10084 -271.796 -105.74 -271.796 107.572 182.839 -105.74 182.839 -147.589 GPRESSURE: 42076000 -1.27855 -219.553 -59.8442 -111.245 36.1542 185.692 -179.755 153.743 2.54484 PRESSAVG: 42076000 -16.1513 27.2627 3.63592 27.2627 2.05962 -24.2522 3.63592 -24.2522 10.6346 GPRESSAVG: 42076000 -15.6687 26.7188 1.99767 28.7204 -0.515386 -24.2785 5.48087 -25.6046 13.1422 TIMING: 42076000 CPU: 32821.8, 0.009723/step Wall: 32821.8, 0.00972299/step, 21.4014 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42076000 1955.4748 10352.9035 6943.4868 80.8831 -81587.6014 881.3387 0.0000 0.0000 24345.1960 -37028.3185 309.3819 -61373.5145 -36851.9670 310.0688 -15.3726 12.4735 350117.4271 -1.1524 -1.0140 LDB: ============= START OF LOAD BALANCING ============== 32825 LDB: ============== END OF LOAD BALANCING =============== 32825 LDB: =============== DONE WITH MIGRATION ================ 32825 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32825.4 LDB: Largest compute 77 load 0.043663 is 13.2% of average load 0.331523 LDB: Average compute 0.012394 is 3.7% of average load 0.331523 LDB: TIME 32825.4 LOAD: AVG 0.331523 MAX 0.358621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32825.4 LOAD: AVG 0.331523 MAX 0.358621 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32825.4 LOAD: AVG 0.331523 MAX 0.351129 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32825.4 LDB: =============== DONE WITH MIGRATION ================ 32825.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42076500 194.77 269.832 276.818 269.832 86.5277 -17.7584 276.818 -17.7584 -371.914 GPRESSURE: 42076500 84.9384 298.62 97.6234 221.708 265.451 40.9235 304.946 -125.202 -348.574 PRESSAVG: 42076500 73.027 -7.7859 -34.5549 -7.7859 -46.1289 -35.8435 -34.5549 -35.8435 -2.01438 GPRESSAVG: 42076500 74.1064 -8.45748 -33.7438 -8.53573 -44.6175 -37.3055 -33.9922 -34.748 -3.15407 TIMING: 42076500 CPU: 32826.7, 0.0097535/step Wall: 32826.7, 0.0097535/step, 21.4672 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42076500 1860.2413 10414.2218 6914.4633 113.0463 -81324.6198 612.9929 0.0000 0.0000 24291.0900 -37118.5641 308.6943 -61409.6541 -36940.4985 309.8122 -30.2054 0.6053 351364.1498 8.2946 8.7783 PRESSURE: 42077000 57.3572 -117.087 -320.95 -117.087 47.1167 100.442 -320.95 100.442 335.478 GPRESSURE: 42077000 203.199 -174.648 -366.282 -186.487 67.375 197.555 -288.389 23.8265 185.342 PRESSAVG: 42077000 -12.869 3.2892 29.4664 3.2892 4.4134 5.34738 29.4664 5.34738 31.8981 GPRESSAVG: 42077000 -13.3929 1.0283 28.8661 3.71091 4.61535 5.66261 30.3429 5.23264 31.3192 TIMING: 42077000 CPU: 32831.5, 0.00966185/step Wall: 32831.5, 0.00966185/step, 21.2641 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42077000 1919.5370 10392.3717 6871.9263 88.0603 -81679.5387 819.6906 0.0000 0.0000 24533.4122 -37054.5405 311.7738 -61587.9527 -36874.0384 309.7389 146.6508 151.9717 350596.0604 7.8142 7.5139 PRESSURE: 42077500 -504.149 -232.779 219.381 -232.779 -313.052 161.166 219.381 161.166 -239.399 GPRESSURE: 42077500 -574.705 -235.9 184.488 -160.401 -306.709 154.1 289.385 -96.3785 -194.189 PRESSAVG: 42077500 11.4464 -5.76097 -28.4908 -5.76097 -9.56012 -11.1336 -28.4908 -11.1336 13.5426 GPRESSAVG: 42077500 11.9198 -6.86534 -26.7982 -5.94499 -9.57874 -11.2725 -29.064 -9.80371 13.57 TIMING: 42077500 CPU: 32836.4, 0.00967143/step Wall: 32836.4, 0.00967143/step, 21.2839 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42077500 1961.0676 10370.3336 6901.2943 83.1920 -81820.6550 766.5091 0.0000 0.0000 24514.2738 -37223.9847 311.5306 -61738.2586 -37041.1672 309.2797 -352.1997 -358.5342 350472.1811 5.1430 5.3037 LDB: ============= START OF LOAD BALANCING ============== 32840.5 LDB: ============== END OF LOAD BALANCING =============== 32840.5 LDB: =============== DONE WITH MIGRATION ================ 32840.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32840.9 LDB: Largest compute 188 load 0.042641 is 12.9% of average load 0.330406 LDB: Average compute 0.012456 is 3.8% of average load 0.330406 LDB: TIME 32840.9 LOAD: AVG 0.330406 MAX 0.357474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32840.9 LOAD: AVG 0.330406 MAX 0.357474 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32840.9 LOAD: AVG 0.330406 MAX 0.349977 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32840.9 LDB: =============== DONE WITH MIGRATION ================ 32840.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42078000 113.334 156.672 -22.7197 156.672 -272.219 -177.917 -22.7197 -177.917 340.586 GPRESSURE: 42078000 160.962 39.3601 -121.275 13.1439 -298.427 -45.2981 196.873 -160.348 369.037 PRESSAVG: 42078000 -62.0602 -23.6994 -60.6346 -23.6994 54.253 6.89978 -60.6346 6.89978 -9.37215 GPRESSAVG: 42078000 -63.0833 -23.127 -62.3912 -23.852 54.7606 6.85165 -58.1361 6.53033 -10.3522 TIMING: 42078000 CPU: 32841.2, 0.00973405/step Wall: 32841.2, 0.00973405/step, 21.4203 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42078000 1912.2398 10554.8723 6954.6260 86.0195 -81528.2796 654.6233 0.0000 0.0000 24490.3628 -36875.5358 311.2267 -61365.8986 -36697.8808 310.1412 60.5667 77.1908 350399.8130 -5.7264 -6.2249 PRESSURE: 42078500 -14.3633 -360.509 -197.278 -360.509 -529.946 -143.561 -197.278 -143.561 -269.644 GPRESSURE: 42078500 -72.4267 -455.62 -183.835 -190.179 -389.945 -302.576 -261.867 -199.261 -297.906 PRESSAVG: 42078500 -10.4404 26.0166 -45.2348 26.0166 25.7524 -72.7385 -45.2348 -72.7385 39.7504 GPRESSAVG: 42078500 -10.0828 24.4498 -42.9963 25.8718 26.2696 -72.6664 -47.5285 -74.674 40.0509 TIMING: 42078500 CPU: 32846.1, 0.00969809/step Wall: 32846.1, 0.00969809/step, 21.3398 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42078500 1898.8534 10465.1412 6861.5204 90.3392 -81333.4835 627.2317 0.0000 0.0000 24391.0349 -36999.3627 309.9644 -61390.3976 -36821.1348 310.6827 -271.3177 -253.4257 351121.5157 18.3541 18.7459 PRESSURE: 42079000 466.141 143.884 392.13 143.884 -418.076 -132.051 392.13 -132.051 -245.057 GPRESSURE: 42079000 365.662 86.7213 440.995 48.2147 -308.366 -66.9389 229.454 -185.338 -186.255 PRESSAVG: 42079000 1.8525 31.167 9.69141 31.167 11.755 16.0651 9.69141 16.0651 24.738 GPRESSAVG: 42079000 2.60028 32.4463 8.82323 31.0296 11.1388 16.8954 11.955 15.3652 25.3734 TIMING: 42079000 CPU: 32850.9, 0.00965303/step Wall: 32850.9, 0.00965303/step, 21.2393 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42079000 1910.5761 10384.5204 6898.1767 96.2276 -81047.7614 474.2509 0.0000 0.0000 24402.2908 -36881.7190 310.1075 -61284.0098 -36702.8955 309.7776 -65.6641 -42.9863 351049.5286 12.7818 13.0375 LDB: ============= START OF LOAD BALANCING ============== 32856 LDB: ============== END OF LOAD BALANCING =============== 32856 LDB: =============== DONE WITH MIGRATION ================ 32856 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32856.4 LDB: Largest compute 112 load 0.042865 is 13.0% of average load 0.329053 LDB: Average compute 0.012429 is 3.8% of average load 0.329053 LDB: TIME 32856.4 LOAD: AVG 0.329053 MAX 0.351515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32856.4 LOAD: AVG 0.329053 MAX 0.351515 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32856.4 LOAD: AVG 0.329053 MAX 0.348122 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32856.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32856.4 PRESSURE: 42079500 -114.274 -354.266 -325.72 -354.266 58.2905 -385.526 -325.72 -385.526 212.148 GPRESSURE: 42079500 -52.9189 -205.906 -281.15 -292.598 45.5679 -468.08 -359.793 -254.862 200.885 PRESSAVG: 42079500 27.9157 45.5704 62.1657 45.5704 4.89198 2.40802 62.1657 2.40802 -4.39631 GPRESSAVG: 42079500 27.7019 46.2319 64.6977 46.3836 6.65733 2.48239 58.7061 2.59841 -4.84227 TIMING: 42079500 CPU: 32855.8, 0.00970778/step Wall: 32855.8, 0.00970778/step, 21.3585 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42079500 1888.4664 10455.0938 6904.7347 94.0686 -81328.7094 661.3722 0.0000 0.0000 24504.7550 -36820.2187 311.4096 -61324.9737 -36637.7831 310.3948 52.0548 64.5113 349975.8910 9.4704 9.8390 WRITING COORDINATES TO DCD FILE AT STEP 42080000 WRITING COORDINATES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42080000 151.1 308.259 -69.396 308.259 200.652 -107.716 -69.396 -107.716 -131.494 GPRESSURE: 42080000 112.128 100.497 -131.823 107.033 236.143 68.1231 -107.475 -33.3295 -86.7979 PRESSAVG: 42080000 75.9274 38.378 -7.56881 38.378 -75.3144 9.42599 -7.56881 9.42599 -5.13736 GPRESSAVG: 42080000 78.3706 40.1672 -10.5268 38.8917 -76.0271 9.16736 -5.49439 7.58968 -5.19553 TIMING: 42080000 CPU: 32860.6, 0.00973141/step Wall: 32860.6, 0.00973141/step, 21.4091 hours remaining, 3932.792969 MB of memory 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 1908.8821 10449.7053 6855.3055 87.1234 -81284.4003 613.3823 0.0000 0.0000 24603.3670 -36766.6346 312.6628 -61370.0016 -36586.7724 311.5282 73.4194 87.1575 350883.3230 -1.5081 -0.9507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42080000 WRITING VELOCITIES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42080500 -455.819 -33.6841 -24.7664 -33.6841 296.4 -122.252 -24.7664 -122.252 -176.489 GPRESSURE: 42080500 -406.608 -78.1905 -43.6316 14.5949 259.724 -25.2938 55.9377 -185.1 -150.486 PRESSAVG: 42080500 17.3879 36.0755 55.0273 36.0755 7.40398 -23.0834 55.0273 -23.0834 -12.0126 GPRESSAVG: 42080500 16.1717 34.8466 55.5573 36.1104 5.18773 -25.6988 55.5323 -22.3077 -11.3687 TIMING: 42080500 CPU: 32865.5, 0.00963432/step Wall: 32865.5, 0.00963432/step, 21.1942 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42080500 1930.1808 10555.9663 6917.3518 77.4187 -81439.0214 591.4001 0.0000 0.0000 24611.0914 -36755.6123 312.7610 -61366.7037 -36576.8018 311.3722 -111.9694 -99.1234 350766.1210 4.2597 3.3303 LDB: ============= START OF LOAD BALANCING ============== 32871.5 LDB: ============== END OF LOAD BALANCING =============== 32871.5 LDB: =============== DONE WITH MIGRATION ================ 32871.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32871.9 LDB: Largest compute 2466 load 0.043674 is 13.2% of average load 0.330482 LDB: Average compute 0.012428 is 3.8% of average load 0.330482 LDB: TIME 32871.9 LOAD: AVG 0.330482 MAX 0.350903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32871.9 LOAD: AVG 0.330482 MAX 0.350903 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32871.9 LOAD: AVG 0.330482 MAX 0.349804 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32871.9 LDB: =============== DONE WITH MIGRATION ================ 32871.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42081000 53.1724 -186.446 -46.3122 -186.446 -99.1965 80.4728 -46.3122 80.4728 278.419 GPRESSURE: 42081000 142.359 -46.7534 131.816 -192.595 -136.776 168.416 74.1727 -73.2772 259.081 PRESSAVG: 42081000 -35.2942 25.8445 -15.0131 25.8445 21.4151 -54.4492 -15.0131 -54.4492 3.44816 GPRESSAVG: 42081000 -33.8574 26.1908 -15.2192 25.7718 22.5978 -52.1817 -13.9891 -52.4245 3.12842 TIMING: 42081000 CPU: 32870.3, 0.00966128/step Wall: 32870.3, 0.00966128/step, 21.2521 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42081000 1907.6304 10437.1841 6906.3074 99.7049 -81416.6422 675.0299 0.0000 0.0000 24462.7017 -36928.0838 310.8752 -61390.7855 -36749.0353 310.4843 77.4650 88.2211 351424.7154 -3.4770 -2.7104 PRESSURE: 42081500 177.256 101.25 85.2186 101.25 -513.673 3.5304 85.2186 3.5304 594.685 GPRESSURE: 42081500 155.152 54.8917 -39.6448 23.824 -313.362 168.492 -17.5009 -96.9933 488.881 PRESSAVG: 42081500 35.5851 58.3403 20.2638 58.3403 -17.1616 -26.1263 20.2638 -26.1263 14.0396 GPRESSAVG: 42081500 35.721 60.1796 20.4732 57.8158 -17.4129 -26.4268 22.756 -27.3134 14.3827 TIMING: 42081500 CPU: 32875, 0.00952318/step Wall: 32875, 0.00952318/step, 20.947 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42081500 1936.2145 10419.8624 6935.7018 86.9451 -81210.9283 495.8519 0.0000 0.0000 24409.6094 -36926.7432 310.2005 -61336.3526 -36755.4512 310.9661 86.0893 110.2239 349998.9075 10.8210 10.8969 PRESSURE: 42082000 290.492 -62.383 -66.1377 -62.383 -502.843 -149.168 -66.1377 -149.168 -314.182 GPRESSURE: 42082000 284.72 -91.0368 67.9107 -103.397 -440.211 -113.235 1.80756 -162.297 -299.987 PRESSAVG: 42082000 22.4804 -23.7646 36.8128 -23.7646 -8.26475 -1.17727 36.8128 -1.17727 -8.88223 GPRESSAVG: 42082000 22.5294 -23.7996 38.8517 -22.3209 -7.89865 0.00953921 38.0587 0.439308 -8.99577 TIMING: 42082000 CPU: 32879.8, 0.00952499/step Wall: 32879.8, 0.00952499/step, 20.9497 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42082000 1895.3003 10376.5915 6920.4639 88.7199 -81185.8999 461.7676 0.0000 0.0000 24567.9093 -36875.1476 312.2122 -61443.0569 -36688.4900 310.8314 -175.5113 -151.8262 349184.6508 1.7778 1.8783 PRESSURE: 42082500 -337.722 49.6033 197.675 49.6033 -747.359 299.861 197.675 299.861 -219.371 GPRESSURE: 42082500 -359.22 50.9999 126.749 56.9702 -702.784 369.745 155.728 97.5761 -175.571 PRESSAVG: 42082500 -24.1068 29.8858 -60.3851 29.8858 -20.9287 -21.2846 -60.3851 -21.2846 -7.20306 GPRESSAVG: 42082500 -23.7673 30.0046 -60.7639 30.0237 -22.0944 -21.1519 -59.3845 -23.7677 -5.9097 TIMING: 42082500 CPU: 32884.6, 0.00958624/step Wall: 32884.6, 0.00958624/step, 21.0831 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42082500 1951.6610 10432.6693 6914.7394 92.6833 -81487.1435 646.0683 0.0000 0.0000 24555.2590 -36894.0632 312.0514 -61449.3222 -36710.1224 311.0459 -434.8175 -412.5250 351022.7705 -17.4129 -17.2571 LDB: ============= START OF LOAD BALANCING ============== 32886.8 LDB: ============== END OF LOAD BALANCING =============== 32886.8 LDB: =============== DONE WITH MIGRATION ================ 32886.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32887.2 LDB: Largest compute 78 load 0.045886 is 13.9% of average load 0.330727 LDB: Average compute 0.012429 is 3.8% of average load 0.330727 LDB: TIME 32887.2 LOAD: AVG 0.330727 MAX 0.350379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32887.2 LOAD: AVG 0.330727 MAX 0.350379 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32887.2 LOAD: AVG 0.330727 MAX 0.350379 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32887.2 LDB: =============== DONE WITH MIGRATION ================ 32887.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42083000 475.501 70.9765 5.77106 70.9765 -177.273 -22.9432 5.77106 -22.9432 -564.182 GPRESSURE: 42083000 437.076 -132.553 -53.2424 52.2214 -137.693 -30.5946 -53.596 -66.8967 -499.66 PRESSAVG: 42083000 86.066 9.14074 11.1154 9.14074 -71.2182 -1.05854 11.1154 -1.05854 -1.48393 GPRESSAVG: 42083000 86.6429 9.31163 11.7611 8.71368 -71.4709 -0.338268 10.4417 0.141399 -0.821601 TIMING: 42083000 CPU: 32889.4, 0.00964106/step Wall: 32889.4, 0.00964106/step, 21.2023 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42083000 1874.1569 10368.0981 6948.7904 91.0897 -81120.5171 456.6041 0.0000 0.0000 24353.5965 -37028.1815 309.4887 -61381.7780 -36850.8244 311.2664 -88.6513 -66.7591 350979.5859 4.4546 4.7834 PRESSURE: 42083500 -290.388 -124.487 -151.649 -124.487 352.129 264.232 -151.649 264.232 -268.043 GPRESSURE: 42083500 -230.552 -3.50396 -261.65 -138.315 159.348 313.05 43.5416 156.576 -65.9554 PRESSAVG: 42083500 95.5678 26.1686 13.1946 26.1686 -51.9211 32.9354 13.1946 32.9354 4.65402 GPRESSAVG: 42083500 96.2326 25.7198 13.9795 24.8617 -52.7001 32.2461 15.5245 33.9552 4.7234 TIMING: 42083500 CPU: 32894.2, 0.00955851/step Wall: 32894.2, 0.00955851/step, 21.0194 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42083500 1987.4421 10629.6763 6843.9657 91.8798 -81478.9881 574.8629 0.0000 0.0000 24515.3800 -36835.7814 311.5446 -61351.1614 -36668.3447 310.1370 -68.7673 -45.7196 350974.3652 16.1002 16.0853 PRESSURE: 42084000 -350.998 -69.5315 136.442 -69.5315 122.147 311.893 136.442 311.893 421.841 GPRESSURE: 42084000 -209.4 -2.03007 43.4164 -32.6892 159.326 224.41 145.07 218.129 317.895 PRESSAVG: 42084000 18.2954 -34.3614 -44.0165 -34.3614 -16.4129 59.2367 -44.0165 59.2367 3.52439 GPRESSAVG: 42084000 18.7827 -35.6989 -42.1497 -33.9119 -17.2414 61.0137 -44.851 57.3576 3.5722 TIMING: 42084000 CPU: 32899, 0.0095898/step Wall: 32899, 0.0095898/step, 21.0869 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42084000 1911.0385 10517.6946 6840.0234 79.4923 -81231.7628 613.3780 0.0000 0.0000 24289.6319 -36980.5041 308.6758 -61270.1360 -36800.6061 310.6553 64.3302 89.2734 350304.1259 1.8023 1.7045 LDB: ============= START OF LOAD BALANCING ============== 32902.1 LDB: ============== END OF LOAD BALANCING =============== 32902.1 LDB: =============== DONE WITH MIGRATION ================ 32902.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32902.5 LDB: Largest compute 78 load 0.044920 is 13.6% of average load 0.329588 LDB: Average compute 0.012453 is 3.8% of average load 0.329588 LDB: TIME 32902.5 LOAD: AVG 0.329588 MAX 0.348452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32902.5 LOAD: AVG 0.329588 MAX 0.348452 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32902.5 LOAD: AVG 0.329588 MAX 0.348452 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32902.5 LDB: =============== DONE WITH MIGRATION ================ 32902.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42084500 -562.674 -93.855 83.4489 -93.855 -512.066 118.978 83.4489 118.978 -326.64 GPRESSURE: 42084500 -481.06 -162.535 31.2481 -50.5659 -527.944 292.859 141.143 51.6734 -319.653 PRESSAVG: 42084500 49.7273 33.2723 -49.3802 33.2723 -29.9377 43.4194 -49.3802 43.4194 6.59494 GPRESSAVG: 42084500 49.5818 33.5935 -51.175 33.4097 -29.1525 45.4197 -49.0198 43.1066 6.52491 TIMING: 42084500 CPU: 32903.8, 0.00963161/step Wall: 32903.8, 0.00963161/step, 21.1775 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42084500 1924.4190 10375.4776 6906.9305 90.3281 -81497.4103 716.2960 0.0000 0.0000 24266.4040 -37217.5550 308.3806 -61483.9591 -37044.5241 309.5860 -467.1268 -442.8855 351657.5618 8.7949 8.9847 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: 42085000 465.099 194.862 153.595 194.862 521.119 -67.5465 153.595 -67.5465 -526.071 GPRESSURE: 42085000 459.626 253.262 86.0952 189.011 604.371 -121.83 8.32561 -97.8798 -518.704 PRESSAVG: 42085000 -42.8021 32.0418 -6.32438 32.0418 -10.0477 30.0019 -6.32438 30.0019 -9.97216 GPRESSAVG: 42085000 -42.0853 31.7568 -6.41548 33.0808 -10.7597 28.3101 -8.20257 31.2735 -10.5222 TIMING: 42085000 CPU: 32908.6, 0.00962144/step Wall: 32908.6, 0.00962144/step, 21.1538 hours remaining, 3932.792969 MB of memory 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 1905.7810 10441.0620 6915.9198 99.0171 -81407.0928 745.6883 0.0000 0.0000 24315.7142 -36983.9104 309.0073 -61299.6245 -36811.0516 310.0532 153.3823 181.7643 350539.3063 -20.9407 -21.1224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42085000 PRESSURE: 42085500 -581.562 -177.032 128.19 -177.032 201.545 242.256 128.19 242.256 -362.9 GPRESSURE: 42085500 -576.631 -126.395 153.799 -94.7639 189.19 98.3894 21.8407 168.783 -279.156 PRESSAVG: 42085500 56.5372 78.4459 -4.40354 78.4459 -85.9756 24.4627 -4.40354 24.4627 8.37081 GPRESSAVG: 42085500 57.8674 76.1951 -4.25857 77.0098 -88.3504 27.0648 -7.32951 22.9063 7.6666 TIMING: 42085500 CPU: 32913.4, 0.00960123/step Wall: 32913.4, 0.00960123/step, 21.108 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42085500 1875.6323 10311.7788 6881.6621 82.1764 -81566.9020 582.7868 0.0000 0.0000 24364.2204 -37468.6453 309.6237 -61832.8657 -37281.5265 309.0582 -247.6389 -222.1991 349411.7092 -7.0225 -7.6055 LDB: ============= START OF LOAD BALANCING ============== 32917.6 LDB: ============== END OF LOAD BALANCING =============== 32917.6 LDB: =============== DONE WITH MIGRATION ================ 32917.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32917.9 LDB: Largest compute 2466 load 0.042746 is 13.0% of average load 0.328404 LDB: Average compute 0.012431 is 3.8% of average load 0.328404 LDB: TIME 32917.9 LOAD: AVG 0.328404 MAX 0.351959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32917.9 LOAD: AVG 0.328404 MAX 0.351959 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32917.9 LOAD: AVG 0.328404 MAX 0.347558 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32918 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32918 PRESSURE: 42086000 -59.3943 88.8445 298.407 88.8445 308.788 -6.56079 298.407 -6.56079 79.1295 GPRESSURE: 42086000 42.5003 -3.57293 322.809 -8.83716 317.684 110.944 151.159 45.6658 4.36924 PRESSAVG: 42086000 29.1408 30.5344 26.6067 30.5344 -9.47051 -13.5328 26.6067 -13.5328 12.7324 GPRESSAVG: 42086000 30.2312 30.5798 27.0172 31.0248 -9.78057 -13.318 25.7442 -14.1792 11.0956 TIMING: 42086000 CPU: 32918.3, 0.00967088/step Wall: 32918.3, 0.00967088/step, 21.2598 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42086000 1851.4530 10450.0181 6944.9527 87.5880 -81875.4170 870.2972 0.0000 0.0000 24339.7331 -37331.3750 309.3125 -61671.1082 -37146.5672 308.9591 109.5076 121.5179 350270.0321 10.8009 10.5154 PRESSURE: 42086500 146.159 -100.414 129.924 -100.414 578.434 101.745 129.924 101.745 670.641 GPRESSURE: 42086500 280.201 -199.719 -3.56358 -133.355 605.527 79.6609 209.444 80.7366 673.66 PRESSAVG: 42086500 70.5325 -7.32239 -1.04619 -7.32239 -4.77518 -42.1375 -1.04619 -42.1375 -0.636317 GPRESSAVG: 42086500 69.9084 -7.00421 -3.27477 -8.03076 -5.57309 -40.6605 2.11927 -42.7161 1.47095 TIMING: 42086500 CPU: 32923.1, 0.00959132/step Wall: 32923.1, 0.00959132/step, 21.0836 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42086500 1856.6892 10432.2226 6872.5136 101.1405 -81809.6515 966.7534 0.0000 0.0000 24311.5741 -37268.7581 308.9546 -61580.3322 -37090.6648 308.6358 465.0782 519.7961 350278.5203 21.7070 21.9354 PRESSURE: 42087000 13.6709 -39.9302 318.307 -39.9302 -114.138 -152.38 318.307 -152.38 -265.237 GPRESSURE: 42087000 -21.4668 -7.55025 552.356 -92.1525 -120.789 74.4959 293.149 -108.445 -155.945 PRESSAVG: 42087000 85.8046 -1.0659 -8.36225 -1.0659 -31.9423 -26.3497 -8.36225 -26.3497 12.6513 GPRESSAVG: 42087000 85.5346 -2.3058 -6.26938 0.484154 -33.6401 -25.5946 -10.0698 -27.9225 11.8838 TIMING: 42087000 CPU: 32927.9, 0.00958809/step Wall: 32927.9, 0.00958809/step, 21.0752 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42087000 1954.6943 10379.8250 6934.9377 86.9320 -81347.6968 838.7518 0.0000 0.0000 24236.0718 -36916.4842 307.9952 -61152.5560 -36754.6434 310.0914 -121.9014 -99.4000 352228.8249 22.1712 21.2594 LDB: ============= START OF LOAD BALANCING ============== 32932.9 LDB: ============== END OF LOAD BALANCING =============== 32932.9 LDB: =============== DONE WITH MIGRATION ================ 32932.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32933.3 LDB: Largest compute 2466 load 0.045036 is 13.6% of average load 0.330894 LDB: Average compute 0.012439 is 3.8% of average load 0.330894 LDB: TIME 32933.3 LOAD: AVG 0.330894 MAX 0.35936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32933.3 LOAD: AVG 0.330894 MAX 0.35936 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32933.3 LOAD: AVG 0.330894 MAX 0.350295 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32933.3 LDB: =============== DONE WITH MIGRATION ================ 32933.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42087500 -365.346 -411.436 -102.714 -411.436 9.63245 92.2943 -102.714 92.2943 -113.274 GPRESSURE: 42087500 -330.793 -319.089 -235.239 -438.403 60.2262 -20.0567 -95.8216 224.227 -139.087 PRESSAVG: 42087500 75.934 -56.4261 4.23476 -56.4261 -42.1972 -91.0677 4.23476 -91.0677 17.0763 GPRESSAVG: 42087500 76.0616 -57.5126 3.78573 -56.2969 -40.9698 -91.5083 3.4494 -89.7638 15.2519 TIMING: 42087500 CPU: 32932.7, 0.00965742/step Wall: 32932.7, 0.00965742/step, 21.2262 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42087500 1898.7710 10378.6245 6867.1001 81.1040 -81384.7060 572.7145 0.0000 0.0000 24397.0100 -37189.3818 310.0404 -61586.3918 -37012.4443 309.5748 -156.3292 -136.5513 349664.4642 16.9377 16.7812 PRESSURE: 42088000 -125.464 15.4099 24.1204 15.4099 137.061 336.799 24.1204 336.799 -193.639 GPRESSURE: 42088000 56.1937 -93.0702 7.49323 -50.5275 92.5628 390.008 184.458 325.528 -203.697 PRESSAVG: 42088000 -9.66558 24.0183 38.9874 24.0183 43.2257 -49.0369 38.9874 -49.0369 8.31244 GPRESSAVG: 42088000 -10.3291 23.8697 38.1731 24.3022 44.0654 -48.3776 40.4275 -50.8103 7.6781 TIMING: 42088000 CPU: 32937.5, 0.00961092/step Wall: 32937.5, 0.00961092/step, 21.1227 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42088000 1876.9687 10567.0194 6898.8971 103.4059 -81390.1659 551.6369 0.0000 0.0000 24332.7228 -37059.5150 309.2234 -61392.2378 -36881.5831 309.8655 -60.6806 -18.3134 351047.9119 13.9575 13.8048 PRESSURE: 42088500 -181.799 -328.732 129.471 -328.732 277.262 -318.935 129.471 -318.935 395.001 GPRESSURE: 42088500 -68.7645 -304.012 105.768 -267.493 194.149 -237.891 138.161 -334.716 405.221 PRESSAVG: 42088500 -28.8486 37.982 50.2998 37.982 0.657823 14.8169 50.2998 14.8169 -5.38874 GPRESSAVG: 42088500 -29.1004 37.8121 50.9653 38.4116 -0.142753 15.4277 48.5289 17.5933 -4.79607 TIMING: 42088500 CPU: 32942.3, 0.00959885/step Wall: 32942.3, 0.00959885/step, 21.0948 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42088500 1944.5296 10454.0798 6944.3514 96.6524 -81393.3509 579.0217 0.0000 0.0000 24382.0366 -36992.6794 309.8501 -61374.7160 -36821.3838 310.1155 163.4878 176.8685 351367.3217 -11.1932 -11.3464 LDB: ============= START OF LOAD BALANCING ============== 32948.3 LDB: ============== END OF LOAD BALANCING =============== 32948.3 LDB: =============== DONE WITH MIGRATION ================ 32948.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32948.7 LDB: Largest compute 2466 load 0.047100 is 14.3% of average load 0.329748 LDB: Average compute 0.012432 is 3.8% of average load 0.329748 LDB: TIME 32948.7 LOAD: AVG 0.329748 MAX 0.352622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32948.7 LOAD: AVG 0.329748 MAX 0.352622 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32948.7 LOAD: AVG 0.329748 MAX 0.349265 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32948.7 LDB: =============== DONE WITH MIGRATION ================ 32948.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42089000 -397.492 -223.138 135.288 -223.138 -408.168 -53.7646 135.288 -53.7646 -67.0119 GPRESSURE: 42089000 -301.234 -204.757 308.958 -275.149 -339.398 -0.113117 -32.8525 -191.895 -182.596 PRESSAVG: 42089000 45.4717 23.067 -8.74373 23.067 -32.3564 -47.0984 -8.74373 -47.0984 20.0526 GPRESSAVG: 42089000 44.2043 26.7454 -7.69849 23.7309 -31.2847 -46.9102 -8.01981 -47.5793 21.9056 TIMING: 42089000 CPU: 32947.1, 0.00968143/step Wall: 32947.1, 0.00968143/step, 21.2749 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42089000 1894.8760 10491.3905 6879.6321 79.7016 -81457.7818 662.9089 0.0000 0.0000 24363.9043 -37085.3684 309.6197 -61449.2727 -36895.8450 309.9940 -290.8908 -274.4093 351678.5049 11.0560 11.6084 PRESSURE: 42089500 537.436 -172.879 -135.585 -172.879 225.565 -280.512 -135.585 -280.512 -111.865 GPRESSURE: 42089500 505.653 -90.7808 -50.3965 -139.351 218.894 -285.401 -77.7188 -231.705 -89.6424 PRESSAVG: 42089500 53.2213 23.2177 18.0947 23.2177 -49.199 -40.7776 18.0947 -40.7776 18.223 GPRESSAVG: 42089500 52.9668 22.3652 16.2656 22.1845 -50.5979 -40.2581 19.7854 -41.8785 15.7812 TIMING: 42089500 CPU: 32952, 0.0097002/step Wall: 32952, 0.0097002/step, 21.3148 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42089500 1933.7704 10454.7392 6935.1101 84.4412 -81332.9614 643.7848 0.0000 0.0000 24230.1990 -37050.9167 307.9205 -61281.1157 -36872.9896 309.7357 217.0454 211.6349 351080.2759 7.4151 6.0500 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 372.113 -141.478 234.053 -141.478 160.454 106.355 234.053 106.355 178.298 GPRESSURE: 42090000 238.211 -225.155 284.071 -251.869 294.7 -62.3241 33.0171 13.9511 246.099 PRESSAVG: 42090000 -0.722115 -10.6951 13.6919 -10.6951 12.1211 -9.08556 13.6919 -9.08556 11.5802 GPRESSAVG: 42090000 -2.32026 -10.431 13.2223 -11.9212 11.8776 -10.3743 11.9531 -9.86174 12.8572 TIMING: 42090000 CPU: 32956.8, 0.00964377/step Wall: 32956.8, 0.00964377/step, 21.1895 hours remaining, 3932.792969 MB of memory 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 1829.0085 10294.9796 6899.1635 81.5371 -81507.9034 761.3888 0.0000 0.0000 24175.0698 -37466.7560 307.2199 -61641.8258 -37296.5090 308.2305 236.9550 259.6701 350066.2097 7.6597 7.4715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42090000 PRESSURE: 42090500 -43.0919 212.361 150.398 212.361 -8.79426 113.63 150.398 113.63 -341.292 GPRESSURE: 42090500 -16.9096 217.715 189.202 287.056 -65.6778 86.7514 -54.5153 270.835 -154.235 PRESSAVG: 42090500 -16.821 2.79928 -31.1352 2.79928 -12.3847 33.2369 -31.1352 33.2369 12.1558 GPRESSAVG: 42090500 -18.7128 2.64087 -31.9181 4.5239 -12.2963 33.428 -29.5118 33.8171 12.0303 TIMING: 42090500 CPU: 32961.7, 0.00971061/step Wall: 32961.7, 0.00971061/step, 21.335 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42090500 1918.0642 10319.6156 6896.0050 76.4112 -81267.1929 532.0709 0.0000 0.0000 24315.9666 -37209.0593 309.0105 -61525.0259 -37039.9206 308.6808 -131.0593 -78.9409 351334.3337 -5.6833 -6.3263 LDB: ============= START OF LOAD BALANCING ============== 32963.8 LDB: ============== END OF LOAD BALANCING =============== 32963.8 LDB: =============== DONE WITH MIGRATION ================ 32963.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32964.2 LDB: Largest compute 77 load 0.043862 is 13.3% of average load 0.329266 LDB: Average compute 0.012449 is 3.8% of average load 0.329266 LDB: TIME 32964.2 LOAD: AVG 0.329266 MAX 0.352228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32964.2 LOAD: AVG 0.329266 MAX 0.352228 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32964.2 LOAD: AVG 0.329266 MAX 0.348249 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32964.2 LDB: =============== DONE WITH MIGRATION ================ 32964.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42091000 -169.979 353.512 7.97717 353.512 -301.259 -52.0364 7.97717 -52.0364 259.083 GPRESSURE: 42091000 -203.479 403.176 5.13245 419.225 -335.911 17.4184 -332.154 -174.828 360.343 PRESSAVG: 42091000 27.9232 32.6517 -28.533 32.6517 -18.183 -1.83062 -28.533 -1.83062 5.72674 GPRESSAVG: 42091000 26.7436 30.4006 -28.1705 33.5198 -18.0658 0.0953961 -30.6215 -3.37384 6.91487 TIMING: 42091000 CPU: 32966.5, 0.00979193/step Wall: 32966.5, 0.00979193/step, 21.5123 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42091000 1924.5525 10294.2290 6907.1761 94.5521 -81440.4437 400.2994 0.0000 0.0000 24613.5247 -37206.1099 312.7919 -61819.6346 -37013.1568 309.6095 -70.7185 -59.6822 348626.8073 5.1557 5.1975 PRESSURE: 42091500 440.231 -43.2789 215.105 -43.2789 -51.6816 -306.332 215.105 -306.332 -137.862 GPRESSURE: 42091500 310.619 232.33 372.321 78.0572 47.1891 -362.876 208.848 -184.836 -40.0475 PRESSAVG: 42091500 39.1663 29.9585 -28.5905 29.9585 -81.3861 -15.3416 -28.5905 -15.3416 -25.4098 GPRESSAVG: 42091500 39.1358 29.5978 -28.7597 29.4688 -82.2709 -17.2457 -26.7895 -14.6597 -26.3722 TIMING: 42091500 CPU: 32971.4, 0.0096882/step Wall: 32971.4, 0.0096882/step, 21.2831 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42091500 1891.3608 10424.3251 6932.8546 88.5726 -81417.5114 605.3231 0.0000 0.0000 24484.9813 -36990.0939 311.1583 -61475.0752 -36812.3672 310.0805 83.5625 105.9203 351296.8178 -22.5432 -23.1691 PRESSURE: 42092000 107.421 116.228 -57.5991 116.228 -46.142 254.963 -57.5991 254.963 -223.698 GPRESSURE: 42092000 86.4003 289.843 -30.6262 222.328 -3.94589 175.737 -160.812 489.719 -205.304 PRESSAVG: 42092000 -12.4605 -37.3314 -1.72096 -37.3314 17.7691 -5.69036 -1.72096 -5.69036 20.259 GPRESSAVG: 42092000 -11.8765 -36.5446 -2.13449 -39.2352 18.3631 -4.91796 -1.86017 -6.13088 19.5835 TIMING: 42092000 CPU: 32976.3, 0.00980507/step Wall: 32976.3, 0.00980507/step, 21.5385 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42092000 1948.5898 10506.3454 6884.4383 101.0473 -81238.4548 470.4148 0.0000 0.0000 24552.8243 -36774.7949 312.0205 -61327.6192 -36585.3432 311.0744 -54.1396 -40.9499 351037.5242 8.5225 8.6900 LDB: ============= START OF LOAD BALANCING ============== 32979.5 LDB: ============== END OF LOAD BALANCING =============== 32979.5 LDB: =============== DONE WITH MIGRATION ================ 32979.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32979.8 LDB: Largest compute 77 load 0.042684 is 13.0% of average load 0.328711 LDB: Average compute 0.012408 is 3.8% of average load 0.328711 LDB: TIME 32979.8 LOAD: AVG 0.328711 MAX 0.354381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32979.8 LOAD: AVG 0.328711 MAX 0.354381 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32979.8 LOAD: AVG 0.328711 MAX 0.347793 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32979.8 LDB: =============== DONE WITH MIGRATION ================ 32979.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42092500 454.849 -301.725 158.222 -301.725 562.692 -54.1288 158.222 -54.1288 304.35 GPRESSURE: 42092500 519.989 -253.814 180.687 -267.549 480.345 -180.546 89.4337 92.5104 356.612 PRESSAVG: 42092500 8.45264 14.7498 -24.0056 14.7498 -48.5665 -5.60588 -24.0056 -5.60588 -8.06925 GPRESSAVG: 42092500 8.4334 16.3742 -24.5871 13.3823 -47.104 -6.81965 -23.2948 -4.05477 -7.92926 TIMING: 42092500 CPU: 32981.2, 0.00972276/step Wall: 32981.2, 0.00972276/step, 21.3563 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42092500 1904.6643 10496.1496 6881.5413 94.1385 -81806.5277 855.5876 0.0000 0.0000 24621.8249 -36952.6215 312.8974 -61574.4464 -36770.7013 311.4084 440.6304 452.3151 350013.6716 -16.0610 -15.5333 PRESSURE: 42093000 211.006 44.5022 137.009 44.5022 372.067 506.068 137.009 506.068 42.0995 GPRESSURE: 42093000 107.424 17.0128 280.125 165.776 465.679 372.18 329.837 367.187 83.7296 PRESSAVG: 42093000 27.3792 42.6876 23.4144 42.6876 -2.76406 17.9213 23.4144 17.9213 9.23407 GPRESSAVG: 42093000 27.3235 43.4695 22.5955 44.1457 -3.21304 16.5129 26.636 18.8177 9.82285 TIMING: 42093000 CPU: 32986, 0.00972858/step Wall: 32986, 0.00972858/step, 21.3678 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42093000 1927.1896 10395.2813 6866.5607 91.8794 -81182.0493 564.8482 0.0000 0.0000 24391.6493 -36944.6408 309.9723 -61336.2901 -36767.3449 309.9608 208.3906 218.9444 351357.3087 11.2831 11.3111 PRESSURE: 42093500 -78.0466 38.4957 -216.947 38.4957 123.559 401.041 -216.947 401.041 107.744 GPRESSURE: 42093500 -32.7116 17.4649 -86.6509 233.276 102.025 369.86 35.9706 296.308 165.182 PRESSAVG: 42093500 23.0439 16.8306 -31.3574 16.8306 -19.4339 67.9961 -31.3574 67.9961 -47.8696 GPRESSAVG: 42093500 24.6935 16.235 -29.0424 16.3613 -20.2687 68.6529 -30.8415 64.7674 -47.2459 TIMING: 42093500 CPU: 32990.9, 0.00973309/step Wall: 32990.9, 0.00973309/step, 21.3763 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42093500 1917.4436 10402.1666 6888.6016 99.9618 -81428.6956 879.9528 0.0000 0.0000 24445.3706 -36795.1987 310.6550 -61240.5693 -36622.9636 310.5231 51.0852 78.1651 350140.1804 -14.7532 -14.2737 LDB: ============= START OF LOAD BALANCING ============== 32995 LDB: ============== END OF LOAD BALANCING =============== 32995 LDB: =============== DONE WITH MIGRATION ================ 32995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32995.4 LDB: Largest compute 107 load 0.043993 is 13.3% of average load 0.330264 LDB: Average compute 0.012469 is 3.8% of average load 0.330264 LDB: TIME 32995.4 LOAD: AVG 0.330264 MAX 0.357927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 32995.4 LOAD: AVG 0.330264 MAX 0.357927 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 32995.4 LOAD: AVG 0.330264 MAX 0.349317 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 32995.4 LDB: =============== DONE WITH MIGRATION ================ 32995.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42094000 -26.6107 -219.609 367.984 -219.609 203.602 34.9631 367.984 34.9631 125.06 GPRESSURE: 42094000 12.4788 -142.215 336.2 -213.807 311.28 32.1483 297.698 -48.9904 64.9418 PRESSAVG: 42094000 -35.216 -30.2583 32.0211 -30.2583 -1.09825 18.0664 32.0211 18.0664 -12.6154 GPRESSAVG: 42094000 -36.3572 -29.6084 31.4637 -30.5033 0.114263 17.8669 28.7994 16.937 -11.9559 TIMING: 42094000 CPU: 32995.8, 0.00978374/step Wall: 32995.8, 0.00978374/step, 21.4862 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42094000 1889.7456 10395.0447 6857.2077 86.8970 -81238.6455 496.2849 0.0000 0.0000 24483.5833 -37029.8822 311.1406 -61513.4655 -36857.6542 310.9521 100.6838 129.5669 351041.6457 -16.3099 -16.0663 PRESSURE: 42094500 -265.987 -144.593 -22.2699 -144.593 -115.444 -122.068 -22.2699 -122.068 52.318 GPRESSURE: 42094500 -331.736 -98.7793 111.643 -188.481 -171.287 -111.852 12.9555 -241.596 247.492 PRESSAVG: 42094500 38.5414 -23.2278 -6.85167 -23.2278 2.18136 -11.7646 -6.85167 -11.7646 -8.38738 GPRESSAVG: 42094500 41.6018 -21.9965 -4.51487 -22.9988 2.19306 -10.7605 -7.66227 -12.8719 -9.87385 TIMING: 42094500 CPU: 33000.7, 0.0097714/step Wall: 33000.7, 0.0097714/step, 21.4577 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42094500 1912.1815 10400.3763 6910.2155 90.2057 -81693.3569 772.9418 0.0000 0.0000 24273.4857 -37333.9504 308.4706 -61607.4361 -37161.0834 309.0974 -109.7041 -85.1771 349489.0046 10.7785 11.3070 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 -177.721 200.827 46.9617 200.827 -549 330.201 46.9617 330.201 27.9683 GPRESSURE: 42095000 -194.389 203.204 141.38 13.7358 -578.966 294.527 96.3305 300.637 81.0465 PRESSAVG: 42095000 54.3349 58.4851 2.50036 58.4851 -25.5811 -23.336 2.50036 -23.336 5.0428 GPRESSAVG: 42095000 52.7798 55.833 2.54174 58.7724 -25.5978 -23.1888 3.41151 -21.3092 4.81567 TIMING: 42095000 CPU: 33005.6, 0.00977683/step Wall: 33005.6, 0.00977683/step, 21.4683 hours remaining, 3932.792969 MB of memory 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 1884.3984 10373.1699 6894.6364 67.7528 -81273.2364 451.0828 0.0000 0.0000 24450.2366 -37151.9595 310.7168 -61602.1961 -36967.8450 309.7415 -232.9176 -230.7696 350038.9339 11.2655 10.6659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42095000 LDB: ============= START OF LOAD BALANCING ============== 33010.7 LDB: ============== END OF LOAD BALANCING =============== 33010.7 LDB: =============== DONE WITH MIGRATION ================ 33010.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33011.1 LDB: Largest compute 2464 load 0.041254 is 12.4% of average load 0.332428 LDB: Average compute 0.012488 is 3.8% of average load 0.332428 LDB: TIME 33011.1 LOAD: AVG 0.332428 MAX 0.358302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33011.1 LOAD: AVG 0.332428 MAX 0.358302 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33011.1 LOAD: AVG 0.332428 MAX 0.351811 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33011.1 LDB: =============== DONE WITH MIGRATION ================ 33011.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42095500 -553.168 252.645 83.3145 252.645 240.028 21.9353 83.3145 21.9353 197.587 GPRESSURE: 42095500 -425.334 -13.8936 204.618 168.498 334.437 -25.0983 155.539 -129.014 23.1964 PRESSAVG: 42095500 24.7619 -2.77297 8.61347 -2.77297 -69.3504 -1.86176 8.61347 -1.86176 -3.54979 GPRESSAVG: 42095500 25.3765 -2.79111 8.65282 -1.25021 -69.0988 -3.12485 8.53858 -1.1313 -3.29207 TIMING: 42095500 CPU: 33010.4, 0.00977415/step Wall: 33010.4, 0.00977415/step, 21.461 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42095500 1944.2640 10366.5171 6947.6253 103.4344 -81601.6063 721.0646 0.0000 0.0000 24407.7270 -37110.9739 310.1766 -61518.7009 -36932.8264 309.9237 -38.5178 -22.5666 349440.2383 -16.0461 -15.6715 PRESSURE: 42096000 331.177 285.546 66.3048 285.546 12.1778 -151.458 66.3048 -151.458 -321.406 GPRESSURE: 42096000 313.044 453.609 119.149 169.862 -69.7569 -130.253 -9.81812 -219.884 -186.702 PRESSAVG: 42096000 27.5365 -29.7249 19.9537 -29.7249 18.9419 -5.43262 19.9537 -5.43262 13.8805 GPRESSAVG: 42096000 28.364 -27.685 20.664 -29.8813 18.6411 -6.66593 21.2447 -4.18607 13.0886 TIMING: 42096000 CPU: 33015.3, 0.00969166/step Wall: 33015.3, 0.00969166/step, 21.2786 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42096000 1879.7065 10417.4768 6901.6105 84.7971 -81502.3324 682.5816 0.0000 0.0000 24505.3156 -37030.8443 311.4167 -61536.1599 -36846.1430 310.9528 7.3162 18.8619 350217.6562 20.1197 20.0312 PRESSURE: 42096500 -376.962 -280.672 -20.9809 -280.672 -636.397 402.042 -20.9809 402.042 -117.475 GPRESSURE: 42096500 -408.494 -101.137 -15.8936 -117.366 -607.662 275.991 116.039 375.175 -85.1961 PRESSAVG: 42096500 5.12428 -3.88443 2.11786 -3.88443 -8.47622 28.9194 2.11786 28.9194 0.299644 GPRESSAVG: 42096500 3.57786 -3.542 2.72679 -5.47625 -7.12388 31.1263 0.798765 27.9443 1.02908 TIMING: 42096500 CPU: 33020.2, 0.00977933/step Wall: 33020.2, 0.00977933/step, 21.4697 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42096500 1932.7769 10380.2853 6870.7885 92.5390 -81295.0018 575.2918 0.0000 0.0000 24489.1432 -36954.1772 311.2112 -61443.3204 -36768.1469 310.9145 -376.9447 -367.1172 351322.9571 -1.0174 -0.8390 LDB: ============= START OF LOAD BALANCING ============== 33026.3 LDB: ============== END OF LOAD BALANCING =============== 33026.3 LDB: =============== DONE WITH MIGRATION ================ 33026.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33026.7 LDB: Largest compute 78 load 0.044874 is 13.6% of average load 0.329988 LDB: Average compute 0.012413 is 3.8% of average load 0.329988 LDB: TIME 33026.7 LOAD: AVG 0.329988 MAX 0.354578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33026.7 LOAD: AVG 0.329988 MAX 0.354578 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33026.7 LOAD: AVG 0.329988 MAX 0.349342 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33026.7 LDB: =============== DONE WITH MIGRATION ================ 33026.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42097000 -478.598 -246.587 -13.4103 -246.587 -346.739 -97.6589 -13.4103 -97.6589 -415.607 GPRESSURE: 42097000 -491.333 -310.848 77.8035 -258.026 -290.179 68.4984 -3.22614 67.9101 -403.471 PRESSAVG: 42097000 -47.3277 -4.32892 -19.2397 -4.32892 52.4017 26.8569 -19.2397 26.8569 2.12392 GPRESSAVG: 42097000 -46.5436 -3.50369 -19.9957 -5.56316 51.422 25.8718 -19.7028 29.4848 0.823592 TIMING: 42097000 CPU: 33025.1, 0.00982473/step Wall: 33025.1, 0.00982474/step, 21.568 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42097000 1926.8185 10529.5528 6882.4665 87.0101 -81496.8417 650.8423 0.0000 0.0000 24491.6978 -36928.4537 311.2437 -61420.1515 -36750.1334 310.8384 -413.6483 -394.9944 350559.4554 2.3993 1.9007 PRESSURE: 42097500 -70.439 -399.04 440.813 -399.04 -249.91 -83.2408 440.813 -83.2408 181.294 GPRESSURE: 42097500 -167.992 -436.46 216.595 -454.018 -128.973 -92.5957 442.736 -140.029 260.102 PRESSAVG: 42097500 -85.4372 -58.5683 66.5487 -58.5683 21.6517 40.2532 66.5487 40.2532 7.96106 GPRESSAVG: 42097500 -85.4717 -57.1368 66.0683 -59.7516 23.4267 39.6466 66.4838 39.7459 8.44823 TIMING: 42097500 CPU: 33029.9, 0.0096739/step Wall: 33029.9, 0.0096739/step, 21.2355 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42097500 1890.4750 10432.1246 6894.3050 90.7598 -81395.6609 469.0575 0.0000 0.0000 24354.9595 -37263.9795 309.5060 -61618.9391 -37102.6170 309.7372 -46.3519 -12.2876 349853.8439 -18.6081 -17.8656 PRESSURE: 42098000 -484.735 -203.083 -4.5289 -203.083 189.745 333.255 -4.5289 333.255 -45.9419 GPRESSURE: 42098000 -380.345 -141.987 -33.5701 -214.378 232.435 336.542 -13.7981 314.275 -169.88 PRESSAVG: 42098000 18.2538 4.11586 25.1024 4.11586 39.6884 57.9497 25.1024 57.9497 -1.72153 GPRESSAVG: 42098000 18.7772 2.88831 25.8508 4.47455 39.1913 57.8064 24.601 60.2709 -1.82455 TIMING: 42098000 CPU: 33034.8, 0.00970486/step Wall: 33034.8, 0.00970486/step, 21.3022 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42098000 1870.4465 10421.7595 6863.5981 79.0779 -81696.5702 687.6299 0.0000 0.0000 24350.0736 -37423.9847 309.4439 -61774.0583 -37241.7128 308.8367 -113.6439 -105.9298 349501.6070 18.7402 18.7147 PRESSURE: 42098500 -390.076 -102.551 -578.463 -102.551 362.634 236.654 -578.463 236.654 -162.508 GPRESSURE: 42098500 -266.111 35.8945 -625.467 -88.4337 311.703 237.439 -425.037 244.584 -247.248 PRESSAVG: 42098500 -12.5625 4.37969 -29.936 4.37969 32.2693 41.9705 -29.936 41.9705 7.3085 GPRESSAVG: 42098500 -13.4257 4.93 -31.7312 0.256892 32.106 41.0069 -27.459 41.5122 8.51352 TIMING: 42098500 CPU: 33039.6, 0.0096978/step Wall: 33039.6, 0.0096978/step, 21.2853 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42098500 1914.0917 10580.9773 6863.1012 91.6868 -81561.9610 601.2729 0.0000 0.0000 24586.1433 -36924.6879 312.4439 -61510.8311 -36742.3274 309.3056 -63.3166 -67.2189 348489.4690 9.0051 9.0646 LDB: ============= START OF LOAD BALANCING ============== 33041.8 LDB: ============== END OF LOAD BALANCING =============== 33041.8 LDB: =============== DONE WITH MIGRATION ================ 33041.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33042.2 LDB: Largest compute 2561 load 0.044826 is 13.5% of average load 0.331163 LDB: Average compute 0.012476 is 3.8% of average load 0.331163 LDB: TIME 33042.2 LOAD: AVG 0.331163 MAX 0.3582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33042.2 LOAD: AVG 0.331163 MAX 0.3582 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33042.2 LOAD: AVG 0.331163 MAX 0.348848 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33042.2 LDB: =============== DONE WITH MIGRATION ================ 33042.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42099000 -151.654 -31.0943 92.9816 -31.0943 266.465 -114.714 92.9816 -114.714 -2.04376 GPRESSURE: 42099000 -233.861 124.262 177.286 76.5127 354.917 -110.97 -13.8517 -292.493 1.73287 PRESSAVG: 42099000 6.70486 -12.9078 -38.3479 -12.9078 -21.1618 -22.7925 -38.3479 -22.7925 -13.92 GPRESSAVG: 42099000 7.6839 -13.7848 -37.5641 -12.2937 -20.5829 -23.0251 -37.6368 -23.6936 -15.0812 TIMING: 42099000 CPU: 33044.5, 0.00968369/step Wall: 33044.5, 0.00968369/step, 21.253 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42099000 1956.7054 10657.3620 6868.4319 87.9180 -81587.1710 742.9920 0.0000 0.0000 24226.5210 -37047.2408 307.8738 -61273.7618 -36882.1614 311.3822 37.5890 40.9296 348963.8388 -9.4590 -9.3268 PRESSURE: 42099500 -35.029 -166.84 -69.954 -166.84 41.2729 76.5703 -69.954 76.5703 208.194 GPRESSURE: 42099500 12.6392 -21.6457 -184.152 -220.129 107.16 151.158 -141.909 45.7756 192.635 PRESSAVG: 42099500 -10.1782 -46.1406 -64.8024 -46.1406 43.178 14.2059 -64.8024 14.2059 -39.1871 GPRESSAVG: 42099500 -10.4444 -47.8283 -64.1092 -46.6374 44.1065 14.8231 -64.2494 14.816 -38.457 TIMING: 42099500 CPU: 33049.3, 0.00974155/step Wall: 33049.3, 0.00974155/step, 21.3786 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42099500 1921.6613 10540.8615 6898.1470 89.5628 -81604.8355 802.1080 0.0000 0.0000 24328.6545 -37023.8404 309.1717 -61352.4948 -36850.2641 310.3064 71.4792 104.1449 349991.7591 -2.0625 -1.5983 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 76.026 237.21 -472.976 237.21 317.329 -32.4963 -472.976 -32.4963 122.774 GPRESSURE: 42100000 311.912 121.006 -400.622 285.235 202.166 -22.3941 -315.452 22.3296 11.5574 PRESSAVG: 42100000 -89.8548 -29.946 -13.2926 -29.946 43.3381 -43.6159 -13.2926 -43.6159 14.5051 GPRESSAVG: 42100000 -89.014 -28.7601 -12.3537 -29.5684 42.5508 -42.7499 -14.1157 -43.0143 11.9245 TIMING: 42100000 CPU: 33054.2, 0.00976499/step Wall: 33054.2, 0.00976499/step, 21.4287 hours remaining, 3932.792969 MB of memory 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 1880.5111 10536.0306 6924.5770 91.5740 -81452.0910 794.5227 0.0000 0.0000 24330.3936 -36894.4819 309.1938 -61224.8756 -36715.6393 310.0805 172.0429 175.2117 350492.2715 -10.6705 -11.5129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42100000 LDB: ============= START OF LOAD BALANCING ============== 33057.4 LDB: ============== END OF LOAD BALANCING =============== 33057.4 LDB: =============== DONE WITH MIGRATION ================ 33057.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33057.8 LDB: Largest compute 119 load 0.044361 is 13.5% of average load 0.328272 LDB: Average compute 0.012426 is 3.8% of average load 0.328272 LDB: TIME 33057.8 LOAD: AVG 0.328272 MAX 0.354787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33057.8 LOAD: AVG 0.328272 MAX 0.354787 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33057.8 LOAD: AVG 0.328272 MAX 0.346359 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33057.8 LDB: =============== DONE WITH MIGRATION ================ 33057.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42100500 147.207 211.989 -197.094 211.989 638.901 -401.079 -197.094 -401.079 111.991 GPRESSURE: 42100500 137.435 216.505 -229.714 116.799 629.577 -378.202 -202.751 -438.853 197.398 PRESSAVG: 42100500 -64.0716 -6.68764 -38.7704 -6.68764 38.4592 -21.7774 -38.7704 -21.7774 2.81825 GPRESSAVG: 42100500 -65.7932 -7.85676 -41.213 -5.02079 38.1019 -21.6745 -38.5687 -21.6078 2.98644 TIMING: 42100500 CPU: 33059.1, 0.00972535/step Wall: 33059.1, 0.00972535/step, 21.3404 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42100500 1920.4347 10304.2840 6910.3563 80.0148 -81757.7410 953.9271 0.0000 0.0000 24629.7235 -36959.0005 312.9977 -61588.7240 -36784.8869 311.1900 299.3663 321.4701 349068.6020 -7.5981 -8.2349 PRESSURE: 42101000 -583.921 -74.1122 -234.214 -74.1122 -323.279 -500.03 -234.214 -500.03 573.799 GPRESSURE: 42101000 -417.908 55.0737 -165.144 24.1245 -217.707 -589.15 -40.4837 -272.262 358.072 PRESSAVG: 42101000 -31.9076 29.614 -39.8982 29.614 -2.53345 9.71142 -39.8982 9.71142 -4.36339 GPRESSAVG: 42101000 -32.4127 27.231 -40.3532 30.5166 -3.35831 9.54146 -38.0464 8.92006 -5.48148 TIMING: 42101000 CPU: 33064, 0.00980473/step Wall: 33064, 0.00980473/step, 21.5132 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42101000 1911.9044 10413.4079 6914.4490 78.9453 -81438.0270 616.6228 0.0000 0.0000 24414.0994 -37088.5981 310.2576 -61502.6975 -36912.5130 310.5450 -111.1338 -92.5146 350225.0730 -12.9348 -13.7508 PRESSURE: 42101500 -226.907 -113.092 390.335 -113.092 65.5092 29.7924 390.335 29.7924 29.074 GPRESSURE: 42101500 -157.457 -18.3428 247.726 -89.9768 81.4471 86.1006 309.002 -121.901 -8.66305 PRESSAVG: 42101500 -20.1097 45.4706 -8.52935 45.4706 16.7571 -23.1127 -8.52935 -23.1127 -16.5114 GPRESSAVG: 42101500 -20.691 44.2081 -8.00059 44.4505 18.1423 -22.2803 -7.63882 -22.6453 -16.644 TIMING: 42101500 CPU: 33068.9, 0.00976562/step Wall: 33068.9, 0.00976562/step, 21.426 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42101500 1903.3951 10510.5927 6905.3683 104.9934 -81242.7980 674.1307 0.0000 0.0000 24456.2997 -36688.0182 310.7938 -61144.3179 -36514.0887 311.0498 -44.1081 -28.2243 351702.2724 -6.6214 -6.3975 LDB: ============= START OF LOAD BALANCING ============== 33073 LDB: ============== END OF LOAD BALANCING =============== 33073 LDB: =============== DONE WITH MIGRATION ================ 33073 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33073.4 LDB: Largest compute 78 load 0.043097 is 13.1% of average load 0.329296 LDB: Average compute 0.012418 is 3.8% of average load 0.329296 LDB: TIME 33073.4 LOAD: AVG 0.329296 MAX 0.354409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33073.4 LOAD: AVG 0.329296 MAX 0.354409 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33073.4 LOAD: AVG 0.329296 MAX 0.348424 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33073.4 LDB: =============== DONE WITH MIGRATION ================ 33073.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42102000 193.899 -76.8372 -360.706 -76.8372 236.128 166.805 -360.706 166.805 57.8404 GPRESSURE: 42102000 293.731 132.696 -367.885 4.53226 248.711 111.344 -312.8 210.638 -5.23971 PRESSAVG: 42102000 5.79953 -44.8071 8.48695 -44.8071 19.3294 -72.1728 8.48695 -72.1728 22.9899 GPRESSAVG: 42102000 4.3077 -44.9589 8.18192 -44.8175 20.0394 -72.1998 6.68382 -72.1784 23.2819 TIMING: 42102000 CPU: 33073.7, 0.00973254/step Wall: 33073.7, 0.00973253/step, 21.3521 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42102000 1880.5522 10380.1249 6842.8892 69.9085 -81289.1661 663.7862 0.0000 0.0000 24430.6397 -37021.2653 310.4677 -61451.9050 -36836.7248 310.6755 162.6225 179.0676 349974.7636 16.0396 15.8763 PRESSURE: 42102500 -237.122 195.821 207.777 195.821 266.4 -76.3955 207.777 -76.3955 -53.8579 GPRESSURE: 42102500 -432.368 61.6191 191.716 34.8099 400.288 -200.677 53.1894 58.4922 58.6066 PRESSAVG: 42102500 -90.0859 9.77566 -68.5538 9.77566 117.715 -51.3132 -68.5538 -51.3132 -31.9951 GPRESSAVG: 42102500 -89.2877 9.424 -66.5012 9.5411 119.18 -53.5975 -70.5975 -49.6567 -31.0495 TIMING: 42102500 CPU: 33078.6, 0.00971892/step Wall: 33078.6, 0.00971892/step, 21.3209 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42102500 1973.2773 10434.5302 6883.5487 91.5090 -81571.4256 787.3483 0.0000 0.0000 24363.0184 -37038.1936 309.6084 -61401.2120 -36868.1377 310.2364 -8.1934 8.8420 350881.4200 -1.4552 -0.3858 PRESSURE: 42103000 -149.741 -140.344 78.8905 -140.344 307.668 160.357 78.8905 160.357 -39.9714 GPRESSURE: 42103000 -227.537 -121.388 91.8855 -76.8513 337.526 218.786 90.9383 133.82 -36.4054 PRESSAVG: 42103000 0.212822 20.3115 4.91219 20.3115 50.1546 -27.9466 4.91219 -27.9466 5.20476 GPRESSAVG: 42103000 1.24112 19.0865 6.62193 20.6246 47.7295 -28.2567 4.53668 -25.7907 5.1676 TIMING: 42103000 CPU: 33083.4, 0.00970422/step Wall: 33083.4, 0.00970422/step, 21.2873 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42103000 1938.1743 10553.0636 6879.4447 92.6516 -81467.1046 734.4992 0.0000 0.0000 24593.4795 -36675.7917 312.5371 -61269.2711 -36504.8835 311.1410 39.3185 24.5282 351009.1676 18.5241 18.0461 LDB: ============= START OF LOAD BALANCING ============== 33088.5 LDB: ============== END OF LOAD BALANCING =============== 33088.5 LDB: =============== DONE WITH MIGRATION ================ 33088.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33088.9 LDB: Largest compute 112 load 0.043250 is 13.1% of average load 0.329793 LDB: Average compute 0.012454 is 3.8% of average load 0.329793 LDB: TIME 33088.9 LOAD: AVG 0.329793 MAX 0.350164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33088.9 LOAD: AVG 0.329793 MAX 0.350164 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33088.9 LOAD: AVG 0.329793 MAX 0.349255 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33088.9 LDB: =============== DONE WITH MIGRATION ================ 33088.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42103500 62.4359 -1.97512 159.727 -1.97512 -23.6127 -129.56 159.727 -129.56 -478.52 GPRESSURE: 42103500 109.455 -238.534 54.783 -32.5482 -40.617 -127.335 273.186 -50.6506 -502.028 PRESSAVG: 42103500 -23.0391 5.96363 39.8667 5.96363 58.6244 -76.0548 39.8667 -76.0548 5.78321 GPRESSAVG: 42103500 -22.8439 7.21975 40.3698 5.32936 57.5327 -76.7737 41.9256 -75.2321 4.9804 TIMING: 42103500 CPU: 33088.3, 0.00968431/step Wall: 33088.3, 0.00968431/step, 21.2423 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42103500 1924.5754 10442.6789 6916.0427 84.8525 -81533.6981 669.4401 0.0000 0.0000 24461.6415 -37034.4670 310.8617 -61496.1085 -36849.8949 311.1376 -146.5657 -144.3967 350390.4620 13.7895 13.2231 PRESSURE: 42104000 -647.676 -33.1314 142.374 -33.1314 -556.084 -9.73445 142.374 -9.73445 -803.484 GPRESSURE: 42104000 -625.813 92.5814 16.5135 170.247 -602.588 -68.0867 31.5275 47.0387 -706.693 PRESSAVG: 42104000 -39.7846 47.8005 39.4652 47.8005 56.4482 12.1947 39.4652 12.1947 -12.2405 GPRESSAVG: 42104000 -40.1773 48.0172 39.3613 48.2546 55.9622 11.2562 40.4145 12.2715 -13.2753 TIMING: 42104000 CPU: 33093.1, 0.0096715/step Wall: 33093.1, 0.0096715/step, 21.2128 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42104000 1965.0401 10509.0072 6889.6118 94.8371 -81295.4164 657.6114 0.0000 0.0000 24443.0671 -36736.2417 310.6257 -61179.3088 -36559.7026 311.1755 -669.0815 -645.0314 350421.8061 1.4744 0.8366 PRESSURE: 42104500 160.098 5.3648 -72.0613 5.3648 -485.822 -196.427 -72.0613 -196.427 -232.575 GPRESSURE: 42104500 114.215 17.1157 -232.5 50.3024 -385.322 -195.585 129.04 -333.104 -189.392 PRESSAVG: 42104500 -7.15624 -17.4206 -25.4049 -17.4206 -0.393764 48.8393 -25.4049 48.8393 -7.60359 GPRESSAVG: 42104500 -7.42125 -19.6113 -26.3071 -14.436 -1.47307 49.5455 -25.2734 47.5618 -7.38818 TIMING: 42104500 CPU: 33097.9, 0.00962076/step Wall: 33097.9, 0.00962076/step, 21.1002 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42104500 1893.6779 10328.3393 6893.1151 89.6387 -81353.2502 706.0174 0.0000 0.0000 24388.3401 -37054.1217 309.9302 -61442.4618 -36883.9972 310.7152 -186.0998 -153.4993 352022.4804 -5.0512 -5.4275 LDB: ============= START OF LOAD BALANCING ============== 33104 LDB: ============== END OF LOAD BALANCING =============== 33104 LDB: =============== DONE WITH MIGRATION ================ 33104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33104.4 LDB: Largest compute 109 load 0.044534 is 13.5% of average load 0.329645 LDB: Average compute 0.012417 is 3.8% of average load 0.329645 LDB: TIME 33104.4 LOAD: AVG 0.329645 MAX 0.35596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33104.4 LOAD: AVG 0.329645 MAX 0.35596 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33104.4 LOAD: AVG 0.329645 MAX 0.348696 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33104.4 LDB: =============== DONE WITH MIGRATION ================ 33104.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42105000 36.8258 415.396 -413.807 415.396 279.499 157.037 -413.807 157.037 -138.073 GPRESSURE: 42105000 76.698 416.578 -607.87 445.449 295.362 96.0744 -397.353 216.779 -159.167 PRESSAVG: 42105000 25.4742 10.7843 -27.8518 10.7843 0.460922 23.8516 -27.8518 23.8516 11.5312 GPRESSAVG: 42105000 24.8718 9.827 -27.5588 9.22431 -0.626186 23.323 -25.9567 25.9896 12.7244 TIMING: 42105000 CPU: 33102.8, 0.00976679/step Wall: 33102.8, 0.00976679/step, 21.4191 hours remaining, 3932.792969 MB of memory 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 1960.5022 10396.5190 6868.4863 87.1410 -81289.1531 662.6448 0.0000 0.0000 24500.4124 -36813.4475 311.3544 -61313.8599 -36631.2790 310.5354 59.4172 70.9641 350064.9714 12.4888 12.3233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42105000 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: 42105500 205.449 96.0256 -186.888 96.0256 -106.258 1.33576 -186.888 1.33576 -236.143 GPRESSURE: 42105500 130.961 40.6438 -137.804 -28.5957 20.3272 111.802 -115.358 64.0436 -250.594 PRESSAVG: 42105500 23.9579 -12.1793 -70.4774 -12.1793 -17.4565 8.05282 -70.4774 8.05282 10.4579 GPRESSAVG: 42105500 21.491 -14.9696 -70.6979 -12.9576 -17.2897 8.23079 -71.4173 8.04142 9.03354 TIMING: 42105500 CPU: 33107.7, 0.00970739/step Wall: 33107.7, 0.00970739/step, 21.2875 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42105500 1878.2865 10427.9574 6954.6612 88.1897 -81583.5247 827.8894 0.0000 0.0000 24435.3183 -36971.2222 310.5272 -61406.5405 -36802.7881 310.1233 -45.6508 -33.1022 350416.1763 5.6531 4.4116 PRESSURE: 42106000 -269.527 137.289 61.8461 137.289 -266.631 -265.811 61.8461 -265.811 -215.275 GPRESSURE: 42106000 -326.614 164.207 1.64231 -5.63027 -296.978 -173.399 43.3524 -223.085 -154.662 PRESSAVG: 42106000 31.2927 -77.93 -58.7919 -77.93 -36.1229 22.5117 -58.7919 22.5117 23.4433 GPRESSAVG: 42106000 31.6753 -77.7715 -58.8643 -78.0199 -37.0165 22.1087 -59.615 21.6539 23.9894 TIMING: 42106000 CPU: 33112.5, 0.0096072/step Wall: 33112.5, 0.0096072/step, 21.0665 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42106000 1895.3184 10409.8029 6873.6030 80.4709 -81182.8057 533.2697 0.0000 0.0000 24304.0961 -37086.2447 308.8596 -61390.3408 -36908.1620 310.2408 -250.4777 -259.4180 352038.5073 6.2044 6.2160 PRESSURE: 42106500 -177.546 -248.654 284.208 -248.654 145.696 292.681 284.208 292.681 -52.6212 GPRESSURE: 42106500 -156.999 -157.775 340.509 -117.336 262.507 296.525 22.7858 281.62 -171.809 PRESSAVG: 42106500 19.0864 -97.6763 -74.5839 -97.6763 -44.121 12.883 -74.5839 12.883 15.029 GPRESSAVG: 42106500 17.5762 -94.8088 -75.0902 -98.0814 -44.4442 13.4441 -72.966 13.0709 15.8541 TIMING: 42106500 CPU: 33117.3, 0.00962299/step Wall: 33117.3, 0.00962299/step, 21.0997 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42106500 1922.9184 10397.3216 6891.9010 90.2727 -81404.2131 635.9640 0.0000 0.0000 24479.2082 -36986.6273 311.0850 -61465.8355 -36813.2348 309.7424 -28.1569 -22.1003 351171.0272 -3.3352 -3.6713 LDB: ============= START OF LOAD BALANCING ============== 33119.5 LDB: ============== END OF LOAD BALANCING =============== 33119.5 LDB: =============== DONE WITH MIGRATION ================ 33119.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33119.9 LDB: Largest compute 2465 load 0.042775 is 13.0% of average load 0.329346 LDB: Average compute 0.012406 is 3.8% of average load 0.329346 LDB: TIME 33119.9 LOAD: AVG 0.329346 MAX 0.353065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33119.9 LOAD: AVG 0.329346 MAX 0.353065 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33119.9 LOAD: AVG 0.329346 MAX 0.348075 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33119.9 LDB: =============== DONE WITH MIGRATION ================ 33119.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42107000 -510.841 39.4259 -327.71 39.4259 9.41601 85.7568 -327.71 85.7568 29.1934 GPRESSURE: 42107000 -388.672 -148.999 -232.088 148.217 -76.2481 94.1538 -280.303 253.367 11.8155 PRESSAVG: 42107000 -17.9023 -24.8753 12.4485 -24.8753 -41.0165 21.1167 12.4485 21.1167 11.7493 GPRESSAVG: 42107000 -18.4225 -25.9612 14.1016 -24.7894 -42.4892 21.9011 10.5369 20.7312 11.9897 TIMING: 42107000 CPU: 33122.1, 0.009629/step Wall: 33122.1, 0.009629/step, 21.1116 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42107000 1861.3647 10363.7247 6937.2951 94.6475 -81210.4720 627.9846 0.0000 0.0000 24265.1730 -37060.2824 308.3650 -61325.4554 -36883.2160 309.9239 -157.4104 -151.0347 351233.3439 -15.7232 -16.3073 PRESSURE: 42107500 -273.482 350.806 -62.6863 350.806 -16.9102 1.27502 -62.6863 1.27502 -686.771 GPRESSURE: 42107500 -216.493 274.384 -111.674 402.539 -115.496 -112.069 56.651 50.3701 -549.785 PRESSAVG: 42107500 -14.7402 20.2853 -19.5055 20.2853 -11.3684 30.5563 -19.5055 30.5563 -1.73789 GPRESSAVG: 42107500 -14.6879 22.236 -22.3938 17.3223 -10.4329 28.9462 -17.6818 31.679 -2.99197 TIMING: 42107500 CPU: 33126.9, 0.00968072/step Wall: 33126.9, 0.00968072/step, 21.2236 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42107500 1894.0152 10467.2314 6930.8224 84.9230 -81166.9884 350.5576 0.0000 0.0000 24384.5385 -37054.9004 309.8819 -61439.4389 -36868.1983 310.1409 -325.7210 -293.9248 350642.5394 -9.2822 -9.3709 PRESSURE: 42108000 151.716 -36.0519 -128.775 -36.0519 -326.92 3.07163 -128.775 3.07163 51.1311 GPRESSURE: 42108000 -35.3136 36.4301 -37.8478 -239.498 -152.155 167.37 -199.498 -13.7245 150.022 PRESSAVG: 42108000 4.06518 -22.122 -56.7618 -22.122 -46.0861 54.3905 -56.7618 54.3905 3.25367 GPRESSAVG: 42108000 3.76985 -23.2031 -57.2444 -21.3783 -45.7602 54.5021 -58.5283 53.5252 3.18211 TIMING: 42108000 CPU: 33131.8, 0.00964073/step Wall: 33131.8, 0.00964073/step, 21.1346 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42108000 1835.4395 10479.7024 6880.0153 95.0693 -81669.1425 826.4848 0.0000 0.0000 24520.4390 -37031.9922 311.6089 -61552.4313 -36855.6396 309.8517 -41.3578 -12.4822 351130.5323 -12.9224 -12.9361 LDB: ============= START OF LOAD BALANCING ============== 33134.9 LDB: ============== END OF LOAD BALANCING =============== 33134.9 LDB: =============== DONE WITH MIGRATION ================ 33134.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33135.3 LDB: Largest compute 78 load 0.044477 is 13.5% of average load 0.329085 LDB: Average compute 0.012439 is 3.8% of average load 0.329085 LDB: TIME 33135.3 LOAD: AVG 0.329085 MAX 0.357142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33135.3 LOAD: AVG 0.329085 MAX 0.357142 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33135.3 LOAD: AVG 0.329085 MAX 0.348078 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33135.3 LDB: =============== DONE WITH MIGRATION ================ 33135.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42108500 -263.881 -20.0685 165.563 -20.0685 -170.37 11.1591 165.563 11.1591 -5.73448 GPRESSURE: 42108500 -125.7 -111.531 111.837 -12.851 -218.795 -13.1469 233.549 94.0946 -18.282 PRESSAVG: 42108500 -2.74306 -14.31 1.82522 -14.31 0.78566 32.5211 1.82522 32.5211 -15.8829 GPRESSAVG: 42108500 -2.81647 -14.3456 2.89999 -13.1208 1.15427 34.1399 0.29156 31.5798 -15.8686 TIMING: 42108500 CPU: 33136.6, 0.00972761/step Wall: 33136.6, 0.00972761/step, 21.3237 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42108500 1898.6335 10444.3487 6884.6065 91.6412 -81137.1117 424.5536 0.0000 0.0000 24541.1852 -36852.1430 311.8726 -61393.3281 -36664.1129 310.4928 -146.6619 -120.9257 350652.9265 -5.9468 -5.8436 PRESSURE: 42109000 297.513 25.327 -437.875 25.327 458.095 -366.581 -437.875 -366.581 -201.104 GPRESSURE: 42109000 492.126 -21.0189 -659.034 -49.5245 339.999 -223.514 -333.833 -388.228 -182.975 PRESSAVG: 42109000 -30.5902 -26.0467 -5.38746 -26.0467 58.4931 46.2266 -5.38746 46.2266 -18.709 GPRESSAVG: 42109000 -30.2201 -27.1709 -4.63895 -24.1064 57.8517 45.6482 -3.18533 47.7558 -18.5951 TIMING: 42109000 CPU: 33141.5, 0.00977701/step Wall: 33141.5, 0.00977701/step, 21.4307 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42109000 1939.9427 10463.9957 6913.7188 89.4110 -81344.9887 594.6236 0.0000 0.0000 24248.2460 -37095.0508 308.1499 -61343.2969 -36918.2560 310.1788 184.8348 216.3832 349502.7530 3.0646 3.0122 PRESSURE: 42109500 -51.3127 91.3404 -72.4664 91.3404 367.997 91.1829 -72.4664 91.1829 15.6188 GPRESSURE: 42109500 65.4916 126.27 118.86 176.302 275.468 192.959 -38.1085 205.233 96.5484 PRESSAVG: 42109500 -31.649 1.05514 -77.6457 1.05514 55.8611 -1.64991 -77.6457 -1.64991 -8.28523 GPRESSAVG: 42109500 -30.7331 2.05676 -78.1882 0.436443 54.5188 -2.27613 -77.9306 -1.1617 -8.91507 TIMING: 42109500 CPU: 33146.4, 0.00979212/step Wall: 33146.4, 0.00979212/step, 21.4624 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42109500 1909.0799 10462.0383 6860.9728 90.1188 -81525.1445 730.0950 0.0000 0.0000 24349.4940 -37123.3458 309.4365 -61472.8398 -36947.1835 309.7544 110.7676 145.8360 351281.6850 5.3090 4.9569 LDB: ============= START OF LOAD BALANCING ============== 33150.6 LDB: ============== END OF LOAD BALANCING =============== 33150.6 LDB: =============== DONE WITH MIGRATION ================ 33150.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33151 LDB: Largest compute 112 load 0.046616 is 14.2% of average load 0.328955 LDB: Average compute 0.012438 is 3.8% of average load 0.328955 LDB: TIME 33151 LOAD: AVG 0.328955 MAX 0.353554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33151 LOAD: AVG 0.328955 MAX 0.353554 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33151 LOAD: AVG 0.328955 MAX 0.347775 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33151 LDB: =============== DONE WITH MIGRATION ================ 33151 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 PRESSURE: 42110000 26.1369 -175.59 283.499 -175.59 -535.867 119.374 283.499 119.374 216.476 GPRESSURE: 42110000 -34.9579 -36.9988 194.329 -46.9388 -449.794 340.159 263.805 189.047 276.949 PRESSAVG: 42110000 -31.2017 -13.7733 -13.5932 -13.7733 62.2253 -14.4675 -13.5932 -14.4675 -14.9183 GPRESSAVG: 42110000 -31.502 -16.0327 -13.2624 -12.8964 63.1878 -14.4779 -12.2218 -16.2361 -13.6506 TIMING: 42110000 CPU: 33151.3, 0.00978255/step Wall: 33151.3, 0.00978255/step, 21.4401 hours remaining, 3932.792969 MB of memory 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 1834.2910 10440.3882 6896.8085 85.3161 -81241.5859 488.7736 0.0000 0.0000 24366.6491 -37129.3593 309.6545 -61496.0085 -36949.4293 309.6409 -97.7514 -69.2677 351522.7210 5.3684 6.0117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42110000 WRITING VELOCITIES TO RESTART FILE AT STEP 42110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42110500 572.27 59.1665 -228.201 59.1665 212.433 -206.873 -228.201 -206.873 42.4043 GPRESSURE: 42110500 403.098 10.4954 -134.791 75.9661 338.361 -412.397 -402.467 -19.2139 2.13172 PRESSAVG: 42110500 -35.7919 6.40361 -31.5685 6.40361 45.8156 -11.4533 -31.5685 -11.4533 2.449 GPRESSAVG: 42110500 -36.4803 7.47977 -30.4923 5.55998 43.4721 -13.2814 -33.6949 -9.73042 4.60226 TIMING: 42110500 CPU: 33156.1, 0.00965495/step Wall: 33156.1, 0.00965495/step, 21.1591 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42110500 1896.8455 10544.3283 6942.2118 79.1265 -81681.6153 733.8199 0.0000 0.0000 24266.8251 -37218.4581 308.3860 -61485.2833 -37049.5695 309.6489 275.7026 247.8636 351342.9511 4.1576 3.8647 PRESSURE: 42111000 638.328 -219.48 18.9179 -219.48 130.542 355.501 18.9179 355.501 189.49 GPRESSURE: 42111000 640.592 -143.738 -46.7928 -101.781 196.729 364.254 6.73508 60.9847 256.993 PRESSAVG: 42111000 -36.7523 -17.7605 -78.7706 -17.7605 36.5532 38.2843 -78.7706 38.2843 -13.3055 GPRESSAVG: 42111000 -37.6674 -19.0338 -80.5705 -18.5825 37.7553 36.3675 -77.8718 40.9141 -13.8034 TIMING: 42111000 CPU: 33160.9, 0.00959432/step Wall: 33160.9, 0.00959432/step, 21.0249 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42111000 1946.9161 10536.2914 6867.2633 97.1077 -81549.1104 796.6958 0.0000 0.0000 24385.5252 -36919.3109 309.8944 -61304.8361 -36745.6843 310.2974 319.4532 364.7717 348695.4045 -4.5015 -4.5719 LDB: ============= START OF LOAD BALANCING ============== 33166 LDB: ============== END OF LOAD BALANCING =============== 33166 LDB: =============== DONE WITH MIGRATION ================ 33166 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33166.4 LDB: Largest compute 2673 load 0.042402 is 12.8% of average load 0.332246 LDB: Average compute 0.012472 is 3.8% of average load 0.332246 LDB: TIME 33166.4 LOAD: AVG 0.332246 MAX 0.35849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33166.4 LOAD: AVG 0.332246 MAX 0.35849 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33166.4 LOAD: AVG 0.332246 MAX 0.351133 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33166.4 LDB: =============== DONE WITH MIGRATION ================ 33166.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42111500 -53.7714 -438.592 67.2014 -438.592 255.996 -168.733 67.2014 -168.733 328.118 GPRESSURE: 42111500 -147.964 -323.724 -66.4818 -464.047 392.173 -102.068 101.885 -47.8244 351.592 PRESSAVG: 42111500 2.47531 -98.1324 -105.592 -98.1324 -8.29403 58.6606 -105.592 58.6606 -15.0731 GPRESSAVG: 42111500 2.71594 -98.7349 -107.222 -99.677 -7.13413 62.0959 -107.726 57.6592 -14.0176 TIMING: 42111500 CPU: 33165.8, 0.00973572/step Wall: 33165.8, 0.00973572/step, 21.3334 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42111500 1859.3187 10475.3051 6908.4642 102.5605 -81436.6248 566.5516 0.0000 0.0000 24364.6321 -37159.7925 309.6289 -61524.4245 -36979.1173 310.2688 176.7807 198.6004 349149.8331 -6.9639 -6.1453 PRESSURE: 42112000 -356.109 64.4521 -138.012 64.4521 -461.163 -414.027 -138.012 -414.027 -4.83158 GPRESSURE: 42112000 -403.412 127.094 -66.9684 183.932 -297.24 -342.419 -72.8542 -153.691 -38.1882 PRESSAVG: 42112000 -8.85287 -49.8035 -59.6309 -49.8035 16.4177 22.9958 -59.6309 22.9958 -2.25104 GPRESSAVG: 42112000 -8.99649 -47.9913 -58.4407 -49.2608 17.0821 22.7655 -57.5919 22.6471 -3.39424 TIMING: 42112000 CPU: 33170.6, 0.00969895/step Wall: 33170.6, 0.00969895/step, 21.2515 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42112000 1914.0520 10375.7776 6900.3187 87.7585 -81203.8903 548.5145 0.0000 0.0000 24360.2656 -37017.2033 309.5734 -61377.4689 -36840.2306 309.8726 -274.0345 -246.2802 350205.6667 1.7713 1.5638 PRESSURE: 42112500 -268.835 -268.851 167.145 -268.851 -216.881 -271.091 167.145 -271.091 273.557 GPRESSURE: 42112500 -208.732 -59.1869 201.609 -247.208 -124.777 -206.559 58.3975 -247.362 204.458 PRESSAVG: 42112500 -2.51524 -79.5112 -29.6406 -79.5112 79.387 -41.3318 -29.6406 -41.3318 -2.44374 GPRESSAVG: 42112500 -4.00506 -75.3793 -31.2712 -81.6494 78.9399 -41.0626 -31.6265 -42.3265 -1.69913 TIMING: 42112500 CPU: 33175.5, 0.00966456/step Wall: 33175.5, 0.00966456/step, 21.1748 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42112500 1904.9125 10476.2146 6888.0485 87.4680 -81419.8752 640.5894 0.0000 0.0000 24433.7337 -36988.9084 310.5071 -61422.6422 -36805.7549 310.6349 -70.7200 -43.0169 350257.6382 24.8093 24.4119 LDB: ============= START OF LOAD BALANCING ============== 33181.5 LDB: ============== END OF LOAD BALANCING =============== 33181.5 LDB: =============== DONE WITH MIGRATION ================ 33181.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33181.9 LDB: Largest compute 78 load 0.044598 is 13.5% of average load 0.331412 LDB: Average compute 0.012469 is 3.8% of average load 0.331412 LDB: TIME 33181.9 LOAD: AVG 0.331412 MAX 0.357383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33181.9 LOAD: AVG 0.331412 MAX 0.357383 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33181.9 LOAD: AVG 0.331412 MAX 0.350813 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33181.9 LDB: =============== DONE WITH MIGRATION ================ 33181.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42113000 -80.8027 128.932 -73.0831 128.932 -25.4435 36.1508 -73.0831 36.1508 -266.162 GPRESSURE: 42113000 -19.8591 -52.7569 -140.3 229.22 31.1683 -61.3973 101.079 37.2331 -293.551 PRESSAVG: 42113000 40.783 -3.0248 -45.2096 -3.0248 -25.1529 -1.03388 -45.2096 -1.03388 -16.4399 GPRESSAVG: 42113000 40.7987 -1.94989 -44.5835 -3.47182 -26.1609 -0.69033 -46.162 -1.13922 -15.6961 TIMING: 42113000 CPU: 33180.3, 0.00961825/step Wall: 33180.3, 0.00961825/step, 21.072 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42113000 1973.0054 10356.1582 6888.4750 101.5936 -81597.0905 768.7965 0.0000 0.0000 24320.8558 -37188.2060 309.0726 -61509.0618 -37017.7707 309.8437 -124.1362 -94.0806 349659.3472 -0.2699 -0.3527 PRESSURE: 42113500 -280.745 -65.1712 -198.923 -65.1712 58.0873 -310.864 -198.923 -310.864 -459.143 GPRESSURE: 42113500 -270.861 -28.2874 -207.55 -162.279 22.96 -105.302 -138.697 -375.248 -387.723 PRESSAVG: 42113500 2.20923 -31.1866 -31.6027 -31.1866 10.498 -45.0612 -31.6027 -45.0612 47.0684 GPRESSAVG: 42113500 2.85899 -30.1248 -31.1581 -32.5492 9.50816 -45.4534 -31.3968 -44.5622 46.7683 TIMING: 42113500 CPU: 33185.1, 0.00960506/step Wall: 33185.1, 0.00960506/step, 21.0417 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42113500 1928.1169 10342.1650 6888.6401 87.4785 -81432.9539 651.2818 0.0000 0.0000 24236.6109 -37298.6607 308.0020 -61535.2716 -37119.2015 309.8408 -227.2669 -211.8746 350817.0734 19.9252 19.7118 PRESSURE: 42114000 -22.3398 -139.624 -61.4253 -139.624 -611.128 39.2136 -61.4253 39.2136 -83.7259 GPRESSURE: 42114000 -11.6914 -130.525 2.73334 -10.2608 -486.21 126.515 19.1214 165.231 -156.082 PRESSAVG: 42114000 49.0955 -6.41854 12.1495 -6.41854 -13.7877 42.8883 12.1495 42.8883 13.8516 GPRESSAVG: 42114000 47.3759 -7.48892 10.3124 -6.75814 -14.914 42.7279 12.2543 44.7827 13.5965 TIMING: 42114000 CPU: 33189.9, 0.00958903/step Wall: 33189.9, 0.00958903/step, 21.0053 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42114000 1887.3250 10415.7859 6901.1381 101.9148 -81365.2817 694.3815 0.0000 0.0000 24507.4605 -36857.2760 311.4440 -61364.7365 -36672.5826 309.9941 -239.0646 -217.9945 350724.9013 16.3865 15.3528 PRESSURE: 42114500 -354.563 -567.737 -112.416 -567.737 468.921 234.969 -112.416 234.969 455.88 GPRESSURE: 42114500 -190 -460.365 -131.434 -395.2 334.718 286.959 -70.293 148.361 491.205 PRESSAVG: 42114500 36.4737 -42.9146 -8.67359 -42.9146 -23.8121 -7.03215 -8.67359 -7.03215 -2.49474 GPRESSAVG: 42114500 36.2064 -42.0953 -6.75577 -42.9133 -23.8528 -6.52831 -9.81435 -8.0408 -2.44092 TIMING: 42114500 CPU: 33194.7, 0.00955269/step Wall: 33194.7, 0.00955269/step, 20.9244 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42114500 1979.3361 10536.5726 6884.4762 89.4190 -81840.4662 871.5184 0.0000 0.0000 24657.9274 -36821.2165 313.3561 -61479.1439 -36639.0250 311.7897 190.0793 211.9743 350599.1301 3.3890 3.3042 LDB: ============= START OF LOAD BALANCING ============== 33196.8 LDB: ============== END OF LOAD BALANCING =============== 33196.8 LDB: =============== DONE WITH MIGRATION ================ 33196.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33197.2 LDB: Largest compute 112 load 0.043490 is 13.2% of average load 0.329513 LDB: Average compute 0.012442 is 3.8% of average load 0.329513 LDB: TIME 33197.2 LOAD: AVG 0.329513 MAX 0.346835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33197.2 LOAD: AVG 0.329513 MAX 0.346835 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33197.2 LOAD: AVG 0.329513 MAX 0.346835 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33197.2 LDB: =============== DONE WITH MIGRATION ================ 33197.2 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 PRESSURE: 42115000 -39.9132 -60.2679 -40.8698 -60.2679 -247.266 -31.9147 -40.8698 -31.9147 -331.651 GPRESSURE: 42115000 -41.5654 -41.9433 -193.897 -57.5024 -292.338 6.63349 93.977 -123.71 -163.543 PRESSAVG: 42115000 -2.81705 -28.3782 -3.55229 -28.3782 1.74985 14.8382 -3.55229 14.8382 0.470595 GPRESSAVG: 42115000 -2.86763 -28.2021 -5.12028 -28.784 3.6381 14.7259 -4.97593 14.5418 0.448569 TIMING: 42115000 CPU: 33199.4, 0.00956885/step Wall: 33199.4, 0.00956885/step, 20.9584 hours remaining, 3932.792969 MB of memory 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 1952.3467 10453.9125 6906.7384 79.2403 -81502.4804 590.7496 0.0000 0.0000 24386.6149 -37132.8781 309.9083 -61519.4929 -36960.8565 310.9432 -206.2766 -165.8155 349286.2406 -0.1989 0.4063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42115000 WRITING VELOCITIES TO RESTART FILE AT STEP 42115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42115500 -361.997 293.554 -53.5029 293.554 473.894 -176.527 -53.5029 -176.527 -403.026 GPRESSURE: 42115500 -166.696 171.762 -178.72 231.482 429.295 -201.051 93.4093 -24.3989 -415.92 PRESSAVG: 42115500 -19.085 -36.8215 2.25748 -36.8215 -20.4609 -67.6774 2.25748 -67.6774 0.521155 GPRESSAVG: 42115500 -19.0454 -37.1747 4.23427 -35.2057 -20.5856 -66.2105 1.94873 -68.7993 -0.880687 TIMING: 42115500 CPU: 33204.2, 0.00959711/step Wall: 33204.2, 0.00959711/step, 21.019 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42115500 1965.3771 10529.5420 6853.7567 103.0105 -81576.9825 589.0907 0.0000 0.0000 24553.5447 -36982.6607 312.0296 -61536.2054 -36798.2503 311.5131 -97.0430 -51.1069 348588.6258 -13.0082 -13.5039 PRESSURE: 42116000 88.6647 -230.961 -30.7344 -230.961 810.257 -172.172 -30.7344 -172.172 684.745 GPRESSURE: 42116000 164.752 -169.289 -141.042 -295.918 635.304 -154.692 -41.0084 -196.167 810.565 PRESSAVG: 42116000 38.1044 12.2993 -74.5817 12.2993 -0.035859 -90.4976 -74.5817 -90.4976 9.55912 GPRESSAVG: 42116000 38.9681 14.3484 -75.7329 11.0548 1.58482 -88.2889 -72.5662 -90.7664 10.0924 TIMING: 42116000 CPU: 33209.1, 0.00963835/step Wall: 33209.1, 0.00963835/step, 21.108 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42116000 1888.0815 10464.9615 6922.6642 95.0748 -81689.2093 859.3532 0.0000 0.0000 24381.7336 -37077.3405 309.8462 -61459.0742 -36896.1038 310.9166 527.8890 536.8737 348286.2571 15.8759 16.8818 LDB: ============= START OF LOAD BALANCING ============== 33212.2 LDB: ============== END OF LOAD BALANCING =============== 33212.2 LDB: =============== DONE WITH MIGRATION ================ 33212.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33212.6 LDB: Largest compute 78 load 0.045012 is 13.6% of average load 0.331371 LDB: Average compute 0.012527 is 3.8% of average load 0.331371 LDB: TIME 33212.6 LOAD: AVG 0.331371 MAX 0.360466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33212.6 LOAD: AVG 0.331371 MAX 0.360466 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33212.6 LOAD: AVG 0.331371 MAX 0.350973 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33212.6 LDB: =============== DONE WITH MIGRATION ================ 33212.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42116500 173.087 57.4875 -409.211 57.4875 -296.018 84.7706 -409.211 84.7706 -498.217 GPRESSURE: 42116500 118.222 44.7373 -318.737 21.7058 -217.136 13.0364 -342.149 194.473 -488.681 PRESSAVG: 42116500 11.4132 11.4924 -84.1528 11.4924 -6.21373 -34.5723 -84.1528 -34.5723 15.4143 GPRESSAVG: 42116500 10.2856 11.6623 -83.555 11.1366 -3.78974 -34.5364 -85.7358 -33.9425 15.9108 TIMING: 42116500 CPU: 33213.9, 0.0096804/step Wall: 33213.9, 0.0096804/step, 21.1987 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42116500 1887.6080 10452.3965 6917.6717 110.1663 -81832.2798 874.8814 0.0000 0.0000 24324.6642 -37264.8916 309.1210 -61589.5558 -37089.2048 309.9810 -207.0492 -195.8649 349353.0101 6.8713 7.4689 PRESSURE: 42117000 -490.072 165.074 187.868 165.074 -359.081 -61.7357 187.868 -61.7357 -643.092 GPRESSURE: 42117000 -364.816 119.644 317.235 167.136 -371.832 -171.682 101.857 63.475 -608.644 PRESSAVG: 42117000 12.0529 52.219 -8.68475 52.219 35.4759 0.521417 -8.68475 0.521417 -9.3856 GPRESSAVG: 42117000 12.3602 49.9554 -9.05872 53.4196 36.6612 0.856389 -7.20566 0.844312 -10.4714 TIMING: 42117000 CPU: 33218.7, 0.00964364/step Wall: 33218.7, 0.00964365/step, 21.1169 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42117000 1905.4372 10496.9359 6913.9809 106.7332 -81564.6781 554.2003 0.0000 0.0000 24399.8778 -37187.5128 310.0768 -61587.3906 -37006.5374 309.3316 -497.4151 -448.4308 350816.2196 12.7144 12.8500 PRESSURE: 42117500 74.2 253.521 -186.019 253.521 -412.14 -33.3573 -186.019 -33.3573 116.465 GPRESSURE: 42117500 80.6758 92.3375 -31.3245 173.148 -296.28 126.009 -167.374 -206.128 85.7178 PRESSAVG: 42117500 -8.28718 42.3081 36.3455 42.3081 38.9406 9.69329 36.3455 9.69329 41.4233 GPRESSAVG: 42117500 -9.81079 43.0139 35.9649 41.9015 41.0187 11.7286 37.8814 9.20891 41.029 TIMING: 42117500 CPU: 33223.5, 0.00960844/step Wall: 33223.5, 0.00960844/step, 21.0385 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42117500 1980.1835 10526.6510 6931.5210 82.5074 -81446.9182 460.9806 0.0000 0.0000 24573.0212 -36892.0535 312.2772 -61465.0747 -36708.2517 310.6958 -73.8251 -43.2954 349595.8198 24.0256 24.0790 LDB: ============= START OF LOAD BALANCING ============== 33227.7 LDB: ============== END OF LOAD BALANCING =============== 33227.7 LDB: =============== DONE WITH MIGRATION ================ 33227.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33228 LDB: Largest compute 112 load 0.044119 is 13.4% of average load 0.329348 LDB: Average compute 0.012452 is 3.8% of average load 0.329348 LDB: TIME 33228 LOAD: AVG 0.329348 MAX 0.357995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33228 LOAD: AVG 0.329348 MAX 0.357995 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33228 LOAD: AVG 0.329348 MAX 0.348633 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33228.1 LDB: =============== DONE WITH MIGRATION ================ 33228.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42118000 206.43 -88.5005 259.657 -88.5005 -428.813 -596.079 259.657 -596.079 -181.617 GPRESSURE: 42118000 130.771 44.3283 189.02 -121.707 -327.915 -651.429 311.429 -513.01 -151.268 PRESSAVG: 42118000 57.4876 -72.7996 30.1987 -72.7996 -28.6503 -31.1835 30.1987 -31.1835 5.83977 GPRESSAVG: 42118000 57.7532 -75.7008 32.5174 -72.8749 -29.5857 -34.2509 29.8367 -29.4702 6.3692 TIMING: 42118000 CPU: 33228.4, 0.00966935/step Wall: 33228.4, 0.00966935/step, 21.1705 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42118000 1973.2845 10507.5734 6965.6522 91.9661 -81467.1241 640.2310 0.0000 0.0000 24345.3260 -36943.0908 309.3836 -61288.4168 -36771.0999 310.7607 -134.6663 -116.1372 350733.4889 11.5590 11.5123 PRESSURE: 42118500 -880.56 -33.6262 -90.6328 -33.6262 -31.8689 -195.631 -90.6328 -195.631 9.66513 GPRESSURE: 42118500 -758.206 -121.21 -59.3846 -115.848 -39.3314 -327.701 -35.6344 -219.089 -82.5106 PRESSAVG: 42118500 36.9929 -14.8763 56.9846 -14.8763 -39.9185 14.0918 56.9846 14.0918 -18.2751 GPRESSAVG: 42118500 37.3629 -14.276 57.9909 -16.6176 -40.627 15.3614 56.5891 13.6199 -18.3613 TIMING: 42118500 CPU: 33233.2, 0.00968705/step Wall: 33233.2, 0.00968705/step, 21.2079 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42118500 1899.7928 10522.1782 6797.5423 76.5408 -81098.8455 321.7545 0.0000 0.0000 24229.5036 -37251.5332 307.9117 -61481.0368 -37078.2314 310.1600 -300.9214 -293.3492 349088.7968 -7.0669 -7.2085 PRESSURE: 42119000 -325.607 -108.29 -135.149 -108.29 -555.102 49.2424 -135.149 49.2424 -546.8 GPRESSURE: 42119000 -279.269 -105.173 -77.7373 -107.941 -559.297 120.557 -12.2836 106.411 -539.046 PRESSAVG: 42119000 -48.0479 -8.50346 25.5007 -8.50346 -31.5859 -0.970643 25.5007 -0.970643 17.2341 GPRESSAVG: 42119000 -44.8917 -11.1126 25.5261 -8.24641 -32.257 -0.975026 26.2007 -0.925252 17.2443 TIMING: 42119000 CPU: 33238.1, 0.00971006/step Wall: 33238.1, 0.00971006/step, 21.2569 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42119000 1901.3083 10506.6055 6941.6782 91.1965 -81157.1785 351.7739 0.0000 0.0000 24508.1556 -36856.4605 311.4528 -61364.6161 -36676.0313 310.2360 -475.8362 -459.2039 350781.9950 -20.7999 -19.9681 LDB: ============= START OF LOAD BALANCING ============== 33243.2 LDB: ============== END OF LOAD BALANCING =============== 33243.2 LDB: =============== DONE WITH MIGRATION ================ 33243.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33243.6 LDB: Largest compute 112 load 0.043267 is 13.1% of average load 0.329514 LDB: Average compute 0.012420 is 3.8% of average load 0.329514 LDB: TIME 33243.6 LOAD: AVG 0.329514 MAX 0.352045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33243.6 LOAD: AVG 0.329514 MAX 0.352045 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33243.6 LOAD: AVG 0.329514 MAX 0.348846 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33243.6 LDB: =============== DONE WITH MIGRATION ================ 33243.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42119500 -44.5102 -385.255 105.342 -385.255 218.174 -367.229 105.342 -367.229 162.573 GPRESSURE: 42119500 50.039 -520.971 222 -368.323 298.723 -323.513 68.9622 -3.68533 56.1453 PRESSAVG: 42119500 -16.0242 15.5613 -33.8518 15.5613 48.678 -10.2621 -33.8518 -10.2621 1.17586 GPRESSAVG: 42119500 -15.81 15.0004 -34.9712 16.8181 50.6124 -9.31526 -34.3808 -9.22699 1.32617 TIMING: 42119500 CPU: 33242.9, 0.00974658/step Wall: 33242.9, 0.00974658/step, 21.3355 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42119500 1897.0599 10463.4038 6906.6804 87.4808 -81532.3494 828.7037 0.0000 0.0000 24289.5800 -37059.4408 308.6751 -61349.0208 -36884.2203 311.3856 112.0790 134.9690 350787.1024 11.2765 12.0429 PRESSURE: 42120000 137.718 386.519 -508.965 386.519 353.702 -63.893 -508.965 -63.893 128.306 GPRESSURE: 42120000 97.0232 326.727 -488.862 249.899 485.322 -78.8688 -406.419 -110.538 155.549 PRESSAVG: 42120000 42.8703 -75.369 -34.1913 -75.369 16.9734 -5.60263 -34.1913 -5.60263 -27.9862 GPRESSAVG: 42120000 43.0856 -75.9927 -35.7028 -74.8137 16.4818 -6.77835 -33.6811 -7.39804 -28.2419 TIMING: 42120000 CPU: 33247.8, 0.00971715/step Wall: 33247.8, 0.00971715/step, 21.2698 hours remaining, 3932.792969 MB of memory 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 1935.4733 10508.5988 6929.7853 79.6584 -81829.2696 925.3965 0.0000 0.0000 24354.3881 -37095.9693 309.4987 -61450.3573 -36918.1125 310.4739 206.5751 245.9647 349837.4869 10.6192 10.4418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42120000 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: 42120500 -542.839 -110.142 -124.689 -110.142 -516.208 202.157 -124.689 202.157 -330.328 GPRESSURE: 42120500 -583.472 29.8295 -65.6755 -90.8491 -325.732 241.566 -166.046 110.513 -363.511 PRESSAVG: 42120500 -10.5022 -55.3114 -30.3255 -55.3114 -21.7377 60.4918 -30.3255 60.4918 -15.5621 GPRESSAVG: 42120500 -9.26439 -52.782 -29.1241 -54.9711 -21.1221 60.4198 -31.9835 61.3491 -14.7644 TIMING: 42120500 CPU: 33252.7, 0.00973197/step Wall: 33252.7, 0.00973197/step, 21.3008 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42120500 1899.5964 10463.3466 6918.5356 89.4644 -81391.3873 541.3466 0.0000 0.0000 24407.3653 -37071.7323 310.1720 -61479.0977 -36886.4008 309.9795 -463.1249 -424.2387 350809.7729 -15.9340 -15.0503 LDB: ============= START OF LOAD BALANCING ============== 33258.7 LDB: ============== END OF LOAD BALANCING =============== 33258.7 LDB: =============== DONE WITH MIGRATION ================ 33258.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33259.1 LDB: Largest compute 78 load 0.045652 is 13.8% of average load 0.330237 LDB: Average compute 0.012477 is 3.8% of average load 0.330237 LDB: TIME 33259.1 LOAD: AVG 0.330237 MAX 0.355568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33259.1 LOAD: AVG 0.330237 MAX 0.355568 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33259.1 LOAD: AVG 0.330237 MAX 0.348309 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33259.1 LDB: =============== DONE WITH MIGRATION ================ 33259.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42121000 413.313 24.1604 -95.4929 24.1604 72.489 -256.156 -95.4929 -256.156 -363.294 GPRESSURE: 42121000 522.51 126.365 -54.6105 -60.0881 -19.8188 -281.408 -36.7825 -455.978 -248.174 PRESSAVG: 42121000 35.2134 -90.6548 -23.5332 -90.6548 16.4492 23.7323 -23.5332 23.7323 4.32884 GPRESSAVG: 42121000 35.8351 -89.3429 -26.1363 -90.3933 16.1972 25.395 -22.6877 22.2545 4.50018 TIMING: 42121000 CPU: 33257.5, 0.00970868/step Wall: 33257.5, 0.00970868/step, 21.2485 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42121000 1874.6839 10414.3526 6987.5042 81.0356 -81346.9531 544.7785 0.0000 0.0000 24371.7557 -37072.8426 309.7194 -61444.5983 -36890.2992 309.6973 40.8363 84.8389 349911.4547 18.6638 18.8442 PRESSURE: 42121500 150.552 -327.864 49.1501 -327.864 122.684 -53.2074 49.1501 -53.2074 112.432 GPRESSURE: 42121500 250.497 -383.375 77.4734 -337.571 -14.179 -97.634 -65.8937 19.1554 213.998 PRESSAVG: 42121500 36.2554 -50.9899 -31.9078 -50.9899 -1.11092 21.0736 -31.9078 21.0736 8.78937 GPRESSAVG: 42121500 37.3434 -53.0496 -32.4907 -53.2686 -3.66253 21.5573 -32.9778 22.3834 8.84112 TIMING: 42121500 CPU: 33262.4, 0.00970945/step Wall: 33262.4, 0.00970945/step, 21.2489 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42121500 1892.7194 10451.5906 6833.4146 90.9030 -81592.0496 670.3678 0.0000 0.0000 24757.1796 -36895.8747 314.6175 -61653.0543 -36716.1420 309.9975 128.5557 150.1053 348775.2164 14.6446 14.1740 PRESSURE: 42122000 342.611 -82.6886 79.7568 -82.6886 909.757 -368.85 79.7568 -368.85 78.5178 GPRESSURE: 42122000 325.598 -84.7495 202.598 116.428 815.288 -293.67 91.2281 -538.743 267.301 PRESSAVG: 42122000 23.2076 -59.3107 -9.58295 -59.3107 -26.6936 1.95679 -9.58295 1.95679 -11.4102 GPRESSAVG: 42122000 23.7647 -59.2662 -9.63709 -57.0733 -26.4309 2.31555 -9.40097 1.242 -12.8384 TIMING: 42122000 CPU: 33267.3, 0.00976528/step Wall: 33267.3, 0.00976528/step, 21.3697 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42122000 1861.9822 10283.1898 6928.3357 88.0453 -81555.0575 823.2047 0.0000 0.0000 24369.7311 -37200.5687 309.6937 -61570.2998 -37019.9423 309.8006 443.6286 469.3955 349436.7917 -4.9654 -5.1682 PRESSURE: 42122500 542.052 -504.804 268.872 -504.804 -90.9962 -60.8335 268.872 -60.8335 -74.9735 GPRESSURE: 42122500 511.316 -533.257 62.0522 -307.308 -78.9995 -57.8495 309.274 107.044 63.9481 PRESSAVG: 42122500 42.7135 -15.4187 -36.3557 -15.4187 -36.4657 -25.988 -36.3557 -25.988 26.0579 GPRESSAVG: 42122500 42.1096 -15.5969 -36.3572 -12.6224 -36.4306 -28.4996 -37.9699 -23.7033 26.1235 TIMING: 42122500 CPU: 33272.1, 0.00976388/step Wall: 33272.1, 0.00976388/step, 21.3653 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42122500 1930.2114 10463.0204 6983.2167 81.4628 -81432.5426 500.4724 0.0000 0.0000 24310.5677 -37163.5911 308.9419 -61474.1588 -36989.8559 308.9787 125.3609 165.4215 348910.9469 10.7686 10.6008 LDB: ============= START OF LOAD BALANCING ============== 33274.3 LDB: ============== END OF LOAD BALANCING =============== 33274.3 LDB: =============== DONE WITH MIGRATION ================ 33274.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33274.7 LDB: Largest compute 78 load 0.047914 is 14.5% of average load 0.330448 LDB: Average compute 0.012474 is 3.8% of average load 0.330448 LDB: TIME 33274.7 LOAD: AVG 0.330448 MAX 0.355792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33274.7 LOAD: AVG 0.330448 MAX 0.355792 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33274.7 LOAD: AVG 0.330448 MAX 0.348085 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33274.7 LDB: =============== DONE WITH MIGRATION ================ 33274.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42123000 -335.684 -79.9424 33.2404 -79.9424 -167.098 79.3881 33.2404 79.3881 11.9049 GPRESSURE: 42123000 -274.334 -117.026 32.1738 -94.3864 -99.2649 73.5903 -19.2371 75.1921 -58.4567 PRESSAVG: 42123000 43.0533 -48.6777 30.7869 -48.6777 -49.3092 4.53277 30.7869 4.53277 11.8451 GPRESSAVG: 42123000 43.2111 -48.1703 31.1187 -51.7532 -48.5441 6.4109 29.6087 2.86137 11.2292 TIMING: 42123000 CPU: 33277, 0.00966632/step Wall: 33277, 0.00966632/step, 21.1504 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42123000 1932.1193 10438.8530 6923.0642 95.7937 -81402.9214 532.6440 0.0000 0.0000 24465.4744 -37014.9728 310.9104 -61480.4472 -36842.6046 310.5638 -163.6255 -144.0185 350409.1545 1.8630 1.9654 PRESSURE: 42123500 -747.25 -140.431 301.289 -140.431 -69.1766 94.2754 301.289 94.2754 -134.197 GPRESSURE: 42123500 -733.739 -209.365 278.594 -101.228 -111.022 137.974 291.202 164.676 -108.495 PRESSAVG: 42123500 -15.5674 -58.3966 -7.41753 -58.3966 44.8734 -15.6024 -7.41753 -15.6024 -20.7604 GPRESSAVG: 42123500 -15.7488 -57.9338 -6.91075 -59.4644 45.8736 -16.4338 -7.26739 -11.8908 -20.8936 TIMING: 42123500 CPU: 33281.8, 0.00960934/step Wall: 33281.8, 0.00960934/step, 21.0244 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42123500 1907.6161 10535.9853 6901.5332 91.0307 -81266.0334 629.2196 0.0000 0.0000 24311.8883 -36888.7602 308.9586 -61200.6485 -36709.3452 311.0916 -316.8746 -317.7520 351027.5851 2.8485 3.0771 PRESSURE: 42124000 -243.636 -255.008 136.248 -255.008 86.2246 168.464 136.248 168.464 -360.887 GPRESSURE: 42124000 -356.007 -225.29 -9.31152 -216.942 10.8344 280.839 34.1712 83.2549 -167.5 PRESSAVG: 42124000 2.65993 -35.8796 11.2625 -35.8796 15.2281 -1.07444 11.2625 -1.07444 -15.1996 GPRESSAVG: 42124000 2.66642 -36.1082 10.6258 -35.4947 15.0437 -0.180067 9.6865 -2.5911 -14.9647 TIMING: 42124000 CPU: 33286.6, 0.00962152/step Wall: 33286.6, 0.00962152/step, 21.0498 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42124000 1965.8303 10361.9945 6948.4017 88.7792 -81475.6627 611.1634 0.0000 0.0000 24335.7389 -37163.7545 309.2617 -61499.4935 -36983.2153 310.2235 -172.7661 -170.8908 349350.4364 0.8961 0.9152 LDB: ============= START OF LOAD BALANCING ============== 33289.7 LDB: ============== END OF LOAD BALANCING =============== 33289.7 LDB: =============== DONE WITH MIGRATION ================ 33289.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33290.1 LDB: Largest compute 112 load 0.041924 is 12.8% of average load 0.328211 LDB: Average compute 0.012440 is 3.8% of average load 0.328211 LDB: TIME 33290.1 LOAD: AVG 0.328211 MAX 0.35163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33290.1 LOAD: AVG 0.328211 MAX 0.35163 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33290.1 LOAD: AVG 0.328211 MAX 0.347581 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33290.1 LDB: =============== DONE WITH MIGRATION ================ 33290.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42124500 50.6229 -149.333 -235.283 -149.333 261.466 80.6398 -235.283 80.6398 -14.1462 GPRESSURE: 42124500 42.6538 14.441 -129.659 -227.047 401.292 -13.5627 -9.29663 118.608 -111.98 PRESSAVG: 42124500 57.8167 -73.7847 45.4074 -73.7847 -44.9703 -0.439757 45.4074 -0.439758 21.4561 GPRESSAVG: 42124500 54.7138 -73.9629 44.4687 -75.2382 -44.2773 1.22892 43.7292 -3.01582 21.5203 TIMING: 42124500 CPU: 33291.4, 0.00961418/step Wall: 33291.4, 0.00961417/step, 21.0323 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42124500 1833.2635 10374.2438 6946.3406 98.9881 -81597.6820 548.6457 0.0000 0.0000 24166.5885 -37629.6117 307.1122 -61796.2002 -37457.2758 308.7339 99.3142 110.6553 349427.9962 11.4342 10.6523 PRESSURE: 42125000 -314.6 21.3399 -87.9018 21.3399 429.003 -43.6401 -87.9018 -43.6401 -29.9956 GPRESSURE: 42125000 -132.09 70.4215 -106.853 -17.8145 355.854 -90.7216 -12.9968 -285.381 -76.7426 PRESSAVG: 42125000 50.8113 -89.1387 -2.41782 -89.1387 -88.8561 -40.4772 -2.41782 -40.4772 16.754 GPRESSAVG: 42125000 52.8081 -90.9257 -3.22719 -87.4194 -88.3802 -38.5869 -3.6298 -40.4794 15.9037 TIMING: 42125000 CPU: 33296.2, 0.00952508/step Wall: 33296.2, 0.00952508/step, 20.8361 hours remaining, 3932.792969 MB of memory 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 1870.8145 10379.6071 6905.6831 90.0143 -81803.8094 758.1608 0.0000 0.0000 24302.0756 -37497.4541 308.8339 -61799.5297 -37321.5371 307.7582 28.1357 49.0071 350872.7883 -7.0969 -6.5561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42125000 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: 42125500 43.9579 12.8697 139.837 12.8697 -179.072 -34.563 139.837 -34.563 98.4621 GPRESSURE: 42125500 112.246 125.68 165.626 -27.1335 -79.4898 37.2757 382.111 -95.2065 71.3291 PRESSAVG: 42125500 27.2805 -66.8948 37.4839 -66.8948 -4.32513 2.99613 37.4839 2.99613 -6.902 GPRESSAVG: 42125500 25.8639 -64.7089 39.5948 -67.3048 -3.18132 3.1886 36.049 0.242449 -7.55712 TIMING: 42125500 CPU: 33301, 0.00967625/step Wall: 33301, 0.00967625/step, 21.1655 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42125500 1898.3864 10443.4349 6944.5984 96.2027 -81208.7564 511.3875 0.0000 0.0000 24397.3931 -36917.3535 310.0452 -61314.7465 -36744.2101 310.1012 -12.2174 34.6950 350447.5456 5.3511 5.0418 LDB: ============= START OF LOAD BALANCING ============== 33305.1 LDB: ============== END OF LOAD BALANCING =============== 33305.1 LDB: =============== DONE WITH MIGRATION ================ 33305.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33305.5 LDB: Largest compute 78 load 0.045611 is 13.8% of average load 0.330054 LDB: Average compute 0.012438 is 3.8% of average load 0.330054 LDB: TIME 33305.5 LOAD: AVG 0.330054 MAX 0.356125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33305.5 LOAD: AVG 0.330054 MAX 0.356125 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33305.5 LOAD: AVG 0.330054 MAX 0.349643 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33305.5 LDB: =============== DONE WITH MIGRATION ================ 33305.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42126000 44.36 134.968 -546.525 134.968 -28.7987 -18.0729 -546.525 -18.0729 -90.4178 GPRESSURE: 42126000 120.243 199.244 -482.563 110.326 -178.028 -92.4486 -309.234 -68.5982 70.3111 PRESSAVG: 42126000 -17.7826 -97.779 -4.97505 -97.779 3.19766 -24.124 -4.97505 -24.124 -15.3381 GPRESSAVG: 42126000 -21.6033 -97.7416 -4.84372 -98.4008 3.23179 -24.7085 -4.88171 -23.8842 -14.0893 TIMING: 42126000 CPU: 33305.8, 0.00966599/step Wall: 33305.8, 0.00966599/step, 21.1417 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42126000 1911.9475 10393.6250 6964.9733 100.2010 -81228.1599 462.8430 0.0000 0.0000 24308.7282 -37085.8420 308.9185 -61394.5701 -36904.2756 310.5537 -24.9521 4.1755 350180.1980 -9.9743 -10.8203 PRESSURE: 42126500 -52.3495 17.6746 218.869 17.6746 -51.9677 56.5162 218.869 56.5162 -35.1789 GPRESSURE: 42126500 -44.7724 100.03 321.916 -120.709 -90.4114 119.119 237.334 35.2122 33.0364 PRESSAVG: 42126500 -37.5204 -75.1073 -71.6838 -75.1073 61.2674 -18.2364 -71.6838 -18.2364 2.05086 GPRESSAVG: 42126500 -37.5726 -76.4012 -73.8178 -73.0627 61.227 -16.6811 -72.7966 -19.4324 3.03762 TIMING: 42126500 CPU: 33310.7, 0.00966094/step Wall: 33310.7, 0.00966094/step, 21.1293 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42126500 1977.8438 10511.6744 6908.1726 97.9560 -81316.8350 660.0932 0.0000 0.0000 24326.0650 -36835.0299 309.1388 -61161.0949 -36649.1128 310.4446 -46.4987 -34.0491 350989.5586 8.5993 8.8973 PRESSURE: 42127000 -115.899 295.485 -50.3702 295.485 20.0625 -198.615 -50.3702 -198.615 1049.18 GPRESSURE: 42127000 -39.3803 209.788 -6.74789 113.354 -23.3951 -225.626 -48.3352 -175.957 1050.23 PRESSAVG: 42127000 7.53127 -119.354 -2.91658 -119.354 -29.8926 17.7039 -2.91658 17.7039 3.47645 GPRESSAVG: 42127000 8.26412 -118.829 -1.61837 -117.442 -31.5817 18.2414 -1.99903 16.8002 5.20217 TIMING: 42127000 CPU: 33315.5, 0.00966061/step Wall: 33315.5, 0.00966062/step, 21.1272 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42127000 1888.0871 10386.4280 6908.6517 80.3099 -81511.0668 677.4122 0.0000 0.0000 24398.0320 -37172.1459 310.0534 -61570.1778 -36987.2137 311.1385 317.7807 329.1523 350169.9794 -6.2950 -6.0385 LDB: ============= START OF LOAD BALANCING ============== 33320.5 LDB: ============== END OF LOAD BALANCING =============== 33320.5 LDB: =============== DONE WITH MIGRATION ================ 33320.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33320.9 LDB: Largest compute 78 load 0.044534 is 13.5% of average load 0.330561 LDB: Average compute 0.012507 is 3.8% of average load 0.330561 LDB: TIME 33320.9 LOAD: AVG 0.330561 MAX 0.354648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33320.9 LOAD: AVG 0.330561 MAX 0.354648 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33320.9 LOAD: AVG 0.330561 MAX 0.348685 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33320.9 LDB: =============== DONE WITH MIGRATION ================ 33320.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42127500 373.537 225.064 49.9153 225.064 354.423 -79.2101 49.9153 -79.2101 -271.242 GPRESSURE: 42127500 383.549 285.634 -67.1979 165.179 222.659 -221.995 43.0234 150.083 -66.5219 PRESSAVG: 42127500 34.0422 -34.3531 -2.89429 -34.3531 10.7779 -20.4374 -2.89429 -20.4374 9.97815 GPRESSAVG: 42127500 32.6142 -33.8077 -5.06866 -33.8872 9.13621 -21.4074 -2.30284 -21.6431 10.4523 TIMING: 42127500 CPU: 33320.3, 0.00961492/step Wall: 33320.3, 0.00961491/step, 21.0259 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42127500 1867.9941 10449.7172 6898.1739 91.9940 -81357.7696 509.5923 0.0000 0.0000 24388.6228 -37151.6753 309.9338 -61540.2981 -36958.6149 310.2699 152.2393 179.8952 349572.9666 18.2661 17.4009 PRESSURE: 42128000 -7.9935 -124.908 -6.51935 -124.908 660.197 287.898 -6.51935 287.898 123.177 GPRESSURE: 42128000 139.694 -127.293 19.7718 -186.555 587.532 156.613 150.425 193.149 107.951 PRESSAVG: 42128000 61.3139 -30.9592 52.0724 -30.9592 -29.7206 -29.1391 52.0724 -29.1391 16.4644 GPRESSAVG: 42128000 60.0352 -32.4418 52.0734 -31.2055 -29.1935 -29.9532 51.6513 -29.8271 15.8603 TIMING: 42128000 CPU: 33325.1, 0.00956292/step Wall: 33325.1, 0.00956293/step, 20.9109 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42128000 1901.6249 10388.3752 6914.1290 92.6053 -81522.7310 512.0656 0.0000 0.0000 24563.5165 -37150.4144 312.1564 -61713.9309 -36969.3481 309.5066 258.4600 278.3920 349101.7438 16.0192 15.5673 PRESSURE: 42128500 20.5455 -234.525 -34.7246 -234.525 -242.04 -31.9809 -34.7246 -31.9809 136.19 GPRESSURE: 42128500 118.146 -270.774 2.79685 -253.08 -359.436 -169.579 70.5397 -21.2496 160.54 PRESSAVG: 42128500 -9.11137 -20.3568 57.0707 -20.3568 -7.84198 10.8245 57.0707 10.8245 -37.2128 GPRESSAVG: 42128500 -8.17546 -20.67 57.0652 -21.0429 -7.24067 10.3334 58.3283 12.6322 -37.0168 TIMING: 42128500 CPU: 33329.9, 0.00964255/step Wall: 33329.9, 0.00964255/step, 21.0837 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42128500 1958.2371 10599.2846 6861.2211 95.4397 -81390.9697 581.2441 0.0000 0.0000 24341.7699 -36953.7732 309.3384 -61295.5431 -36776.8737 310.6046 -28.4350 -26.9166 350061.4647 -18.0554 -17.4777 LDB: ============= START OF LOAD BALANCING ============== 33335.9 LDB: ============== END OF LOAD BALANCING =============== 33335.9 LDB: =============== DONE WITH MIGRATION ================ 33335.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33336.3 LDB: Largest compute 78 load 0.042183 is 12.8% of average load 0.329656 LDB: Average compute 0.012450 is 3.8% of average load 0.329656 LDB: TIME 33336.3 LOAD: AVG 0.329656 MAX 0.353504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33336.3 LOAD: AVG 0.329656 MAX 0.353504 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33336.3 LOAD: AVG 0.329656 MAX 0.348333 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33336.3 LDB: =============== DONE WITH MIGRATION ================ 33336.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42129000 160.909 175.575 429.519 175.575 76.8597 -97.2212 429.519 -97.2212 525.01 GPRESSURE: 42129000 317.46 152.669 461.393 32.7632 -40.3484 19.21 452.68 -81.9216 556.607 PRESSAVG: 42129000 -62.9446 -23.3857 6.80365 -23.3857 -22.7144 17.5953 6.80365 17.5953 10.4082 GPRESSAVG: 42129000 -64.1311 -20.9984 7.45536 -23.8361 -21.6962 18.7298 4.14145 17.5879 9.96113 TIMING: 42129000 CPU: 33334.7, 0.00969402/step Wall: 33334.7, 0.00969402/step, 21.1949 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42129000 1931.6679 10493.4571 6932.1873 86.2131 -81412.8006 712.6188 0.0000 0.0000 24744.5013 -36512.1551 314.4563 -61256.6563 -36316.8934 312.7368 254.2596 277.9062 350374.9939 -25.0836 -25.2887 PRESSURE: 42129500 -177.773 228.536 -486.207 228.536 330.007 -170.14 -486.207 -170.14 127.94 GPRESSURE: 42129500 -322.451 55.5629 -175.523 181.325 343.245 -148.44 -554.714 -219.981 247.555 PRESSAVG: 42129500 -53.4875 31.4388 10.1687 31.4388 49.5511 -3.46324 10.1687 -3.46324 37.7817 GPRESSAVG: 42129500 -52.6656 31.261 7.76036 31.7539 48.907 -2.8168 10.5227 -3.02075 37.7898 TIMING: 42129500 CPU: 33339.6, 0.00962809/step Wall: 33339.6, 0.00962808/step, 21.0494 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42129500 1934.7304 10558.4426 6837.0665 89.1946 -81485.4967 886.6851 0.0000 0.0000 24480.0059 -36699.3715 311.0951 -61179.3774 -36529.7501 312.5456 93.3912 89.4498 351940.0695 11.2817 11.3437 PRESSURE: 42130000 541.88 -124.211 81.8175 -124.211 176.586 43.7095 81.8175 43.7095 -51.3036 GPRESSURE: 42130000 570.724 -104.84 34.0645 36.7071 179.673 180.781 5.90515 -13.7082 19.8947 PRESSAVG: 42130000 30.8573 36.8159 21.928 36.8159 3.16434 -5.89395 21.928 -5.89395 21.4196 GPRESSAVG: 42130000 31.0457 36.2181 23.6142 36.7111 3.91011 -6.89467 21.0901 -6.91312 20.307 TIMING: 42130000 CPU: 33344.4, 0.0096177/step Wall: 33344.4, 0.00961771/step, 21.0254 hours remaining, 3932.792969 MB of memory 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 1858.2619 10329.0540 6846.4107 86.0796 -81767.7082 813.4761 0.0000 0.0000 24574.3251 -37260.1008 312.2937 -61834.4259 -37079.8990 310.6137 222.3875 256.7637 350411.4876 18.4804 18.4209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42130000 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: 42130500 -624.861 215.302 -76.0182 215.302 404.968 82.1958 -76.0182 82.1958 48.7205 GPRESSURE: 42130500 -708.399 55.4815 45.0555 206.896 455.507 -15.0931 32.6392 146.298 119.185 PRESSAVG: 42130500 -61.8117 42.1204 17.3386 42.1204 38.8359 2.39902 17.3386 2.39902 10.4879 GPRESSAVG: 42130500 -61.4076 43.1841 17.8828 39.056 39.8081 3.17448 17.3495 3.84664 10.6178 TIMING: 42130500 CPU: 33349.2, 0.00971177/step Wall: 33349.2, 0.00971177/step, 21.2297 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42130500 1864.5285 10268.5166 6895.1084 89.5949 -81765.2918 804.7281 0.0000 0.0000 24610.1866 -37232.6287 312.7495 -61842.8153 -37046.9846 309.8183 -57.0574 -44.5691 348212.6965 -4.1626 -3.6606 LDB: ============= START OF LOAD BALANCING ============== 33351.4 LDB: ============== END OF LOAD BALANCING =============== 33351.4 LDB: =============== DONE WITH MIGRATION ================ 33351.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33351.8 LDB: Largest compute 2465 load 0.044591 is 13.4% of average load 0.333285 LDB: Average compute 0.012492 is 3.7% of average load 0.333285 LDB: TIME 33351.8 LOAD: AVG 0.333285 MAX 0.362846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33351.8 LOAD: AVG 0.333285 MAX 0.362846 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33351.8 LOAD: AVG 0.333285 MAX 0.352987 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33351.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33351.8 PRESSURE: 42131000 564.275 -194.17 215.587 -194.17 -3.87108 35.1234 215.587 35.1234 560.613 GPRESSURE: 42131000 571.472 -250.702 180.995 -85.8863 86.0779 100.196 58.109 -105.38 612.81 PRESSAVG: 42131000 -25.3809 26.6383 -20.3802 26.6383 -19.6828 24.8185 -20.3802 24.8185 -21.4551 GPRESSAVG: 42131000 -23.7653 26.4461 -21.8843 26.5268 -19.5652 25.9114 -18.8428 24.2522 -21.8111 TIMING: 42131000 CPU: 33354.1, 0.00970254/step Wall: 33354.1, 0.00970254/step, 21.2081 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42131000 1901.7685 10286.1366 6914.4573 84.8604 -81661.7574 777.9813 0.0000 0.0000 24471.8751 -37224.6781 310.9918 -61696.5532 -37045.0555 310.6154 373.6721 423.4534 349100.9743 -22.1730 -21.7138 PRESSURE: 42131500 -237.046 345.985 -323.672 345.985 81.0886 -140.83 -323.672 -140.83 -133.591 GPRESSURE: 42131500 -86.0064 234.241 -357.596 233.542 81.9219 -303.676 -205.636 -66.1729 -243.927 PRESSAVG: 42131500 75.3282 17.5367 -40.8069 17.5367 -13.3731 4.83692 -40.8069 4.83692 5.00915 GPRESSAVG: 42131500 74.8942 18.974 -39.4676 18.604 -14.4559 1.25291 -40.6364 5.09894 5.13895 TIMING: 42131500 CPU: 33358.9, 0.00965692/step Wall: 33358.9, 0.00965693/step, 21.1071 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42131500 1899.3905 10403.4871 6925.5063 91.7707 -81506.5127 626.6385 0.0000 0.0000 24315.5179 -37244.2017 309.0048 -61559.7196 -37070.5277 310.4365 -96.5160 -82.6704 350306.0287 22.3214 21.8591 PRESSURE: 42132000 -456.965 -284.051 -20.332 -284.051 -277.282 -104.2 -20.332 -104.2 -372.458 GPRESSURE: 42132000 -453.079 -131.275 -22.4713 -58.3339 -281.118 82.4553 -23.7984 -187.335 -291.534 PRESSAVG: 42132000 -4.93673 -3.60761 17.5128 -3.60761 -13.095 8.44212 17.5128 8.44212 13.1532 GPRESSAVG: 42132000 -4.74258 -4.42659 18.5411 -1.96966 -12.2264 8.66935 17.4096 7.89282 15.6233 TIMING: 42132000 CPU: 33363.7, 0.0096503/step Wall: 33363.7, 0.0096503/step, 21.0913 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42132000 1923.6665 10479.1461 6865.9189 90.9793 -81300.3214 543.1211 0.0000 0.0000 24209.7321 -37187.7574 307.6604 -61397.4895 -37013.4368 310.0206 -368.9016 -341.9105 350953.6073 -1.6262 -0.4485 LDB: ============= START OF LOAD BALANCING ============== 33366.9 LDB: ============== END OF LOAD BALANCING =============== 33366.9 LDB: =============== DONE WITH MIGRATION ================ 33366.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33367.2 LDB: Largest compute 2465 load 0.045380 is 13.7% of average load 0.331631 LDB: Average compute 0.012461 is 3.8% of average load 0.331631 LDB: TIME 33367.2 LOAD: AVG 0.331631 MAX 0.367181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33367.2 LOAD: AVG 0.331631 MAX 0.367181 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33367.2 LOAD: AVG 0.331631 MAX 0.351058 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33367.3 LDB: =============== DONE WITH MIGRATION ================ 33367.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42132500 -388.955 241.879 -178.251 241.879 479.062 328.107 -178.251 328.107 75.2742 GPRESSURE: 42132500 -314.466 357.524 -218.804 284.097 382.105 368.027 -266.683 209.25 147.091 PRESSAVG: 42132500 -20.9764 -1.31145 -67.2967 -1.31145 51.2388 20.8453 -67.2967 20.8453 -4.2635 GPRESSAVG: 42132500 -21.5362 -0.193733 -66.0545 -1.20298 51.4857 23.0363 -68.7185 20.6166 -5.77166 TIMING: 42132500 CPU: 33368.5, 0.00962615/step Wall: 33368.5, 0.00962615/step, 21.0371 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42132500 1882.5107 10406.0210 6939.9882 91.5395 -81532.7127 727.6978 0.0000 0.0000 24333.7351 -37151.2203 309.2363 -61484.9554 -36976.9828 310.0377 55.1273 71.5769 349975.8965 8.6663 8.0593 PRESSURE: 42133000 -477.941 -68.8446 119.636 -68.8446 85.1952 -98.857 119.636 -98.857 -732.518 GPRESSURE: 42133000 -337.917 -95.0901 162.388 -51.0022 7.75576 -108.565 231.045 -133.245 -766.277 PRESSAVG: 42133000 -18.9451 -20.1053 20.6961 -20.1053 26.5697 26.3365 20.6961 26.3365 19.554 GPRESSAVG: 42133000 -18.7427 -20.4205 20.5182 -19.4069 26.2315 26.9168 19.4387 27.2828 17.8695 TIMING: 42133000 CPU: 33373.3, 0.00957298/step Wall: 33373.3, 0.00957298/step, 20.9196 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42133000 1983.8524 10458.1917 6962.8998 94.7048 -81490.8167 557.2977 0.0000 0.0000 24341.5591 -37092.3112 309.3357 -61433.8702 -36924.2448 310.1535 -375.0880 -365.4795 350320.3043 9.0595 8.4528 PRESSURE: 42133500 193.813 -250.4 -97.0063 -250.4 -438.271 -116.795 -97.0063 -116.795 236.514 GPRESSURE: 42133500 100.468 -145.343 -32.3311 -100.214 -260.574 -311.28 -68.1925 -146.179 122.388 PRESSAVG: 42133500 -54.6971 -17.9838 26.7173 -17.9838 45.6048 -64.2835 26.7173 -64.2835 -6.56405 GPRESSAVG: 42133500 -55.511 -19.5925 27.9803 -18.5268 47.9594 -63.8957 23.3306 -63.816 -7.05364 TIMING: 42133500 CPU: 33378.1, 0.00955855/step Wall: 33378.1, 0.00955855/step, 20.8868 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42133500 1879.7621 10459.6045 6968.2139 88.3319 -81494.1526 597.1726 0.0000 0.0000 24497.0715 -37003.9960 311.3120 -61501.0675 -36826.4499 311.3262 -2.6478 -12.5727 349876.6349 -5.2188 -4.8684 LDB: ============= START OF LOAD BALANCING ============== 33382.2 LDB: ============== END OF LOAD BALANCING =============== 33382.2 LDB: =============== DONE WITH MIGRATION ================ 33382.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33382.6 LDB: Largest compute 78 load 0.042848 is 12.9% of average load 0.331314 LDB: Average compute 0.012447 is 3.8% of average load 0.331314 LDB: TIME 33382.6 LOAD: AVG 0.331314 MAX 0.361494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33382.6 LOAD: AVG 0.331314 MAX 0.361494 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33382.6 LOAD: AVG 0.331314 MAX 0.350562 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33382.6 LDB: =============== DONE WITH MIGRATION ================ 33382.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42134000 254.441 288.31 289.563 288.31 177.696 135.44 289.563 135.44 -98.5622 GPRESSURE: 42134000 406.85 443.668 242.916 67.5313 147.672 101.537 161.703 68.7626 -107.137 PRESSAVG: 42134000 -15.8479 1.1008 12.5496 1.1008 67.1136 -71.41 12.5496 -71.41 -12.1278 GPRESSAVG: 42134000 -15.1373 2.42393 11.6919 -1.27968 65.7602 -70.2747 12.1273 -71.4461 -12.0526 TIMING: 42134000 CPU: 33382.9, 0.00963133/step Wall: 33382.9, 0.00963133/step, 21.0445 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42134000 1866.3632 10444.5620 6916.1501 80.4628 -81495.2862 762.4217 0.0000 0.0000 24348.6841 -37076.6423 309.4262 -61425.3264 -36900.6361 310.6956 111.1917 149.1282 351834.8934 13.0460 12.8568 PRESSURE: 42134500 190.249 -103.911 -336.052 -103.911 -31.0509 104.463 -336.052 104.463 88.515 GPRESSURE: 42134500 128.713 98.9661 -332.006 113.114 29.5229 190.64 -256.299 -165.428 82.4103 PRESSAVG: 42134500 -30.9804 -27.4017 -14.9766 -27.4017 7.346 -76.5089 -14.9766 -76.5089 -20.8514 GPRESSAVG: 42134500 -31.2692 -25.9428 -16.405 -26.2168 7.03798 -78.7393 -14.2886 -76.7694 -21.7547 TIMING: 42134500 CPU: 33387.7, 0.00964543/step Wall: 33387.7, 0.00964543/step, 21.0739 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42134500 1937.8670 10356.5029 6861.8035 91.1404 -81489.2676 548.9915 0.0000 0.0000 24282.0374 -37410.9250 308.5793 -61692.9624 -37230.4703 309.6578 82.5710 80.2155 350102.8622 -14.8286 -15.3286 PRESSURE: 42135000 364.1 154.476 2.59456 154.476 240.257 -112.017 2.59456 -112.017 342.174 GPRESSURE: 42135000 322.319 126.247 71.0245 20.8644 360.69 -138.599 112.142 -169.895 296.524 PRESSAVG: 42135000 -36.6696 -39.9126 -18.2901 -39.9126 29.1628 -22.6975 -18.2901 -22.6975 -9.72503 GPRESSAVG: 42135000 -35.7897 -40.0887 -17.3561 -38.4079 28.9835 -23.7874 -17.9362 -22.008 -10.2807 TIMING: 42135000 CPU: 33392.6, 0.00963927/step Wall: 33392.6, 0.00963927/step, 21.0591 hours remaining, 3932.792969 MB of memory 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 1894.9259 10459.8105 6854.7916 95.6003 -81641.8101 812.3900 0.0000 0.0000 24349.8620 -37174.4298 309.4412 -61524.2917 -36996.1659 308.7559 315.5104 326.5111 350138.1685 -5.7439 -5.6957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42135000 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 LDB: ============= START OF LOAD BALANCING ============== 33397.7 LDB: ============== END OF LOAD BALANCING =============== 33397.7 LDB: =============== DONE WITH MIGRATION ================ 33397.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33398.1 LDB: Largest compute 2553 load 0.043377 is 13.1% of average load 0.331778 LDB: Average compute 0.012512 is 3.8% of average load 0.331778 LDB: TIME 33398.1 LOAD: AVG 0.331778 MAX 0.353873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33398.1 LOAD: AVG 0.331778 MAX 0.353873 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33398.1 LOAD: AVG 0.331778 MAX 0.350607 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33398.1 LDB: =============== DONE WITH MIGRATION ================ 33398.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42135500 25.0277 9.14481 -73.2505 9.14481 627.884 -309.227 -73.2505 -309.227 -121.845 GPRESSURE: 42135500 142.766 -51.5835 -288.725 184.89 593.511 -446.823 16.9638 -405.969 -77.9232 PRESSAVG: 42135500 -31.5889 -11.3957 -11.8949 -11.3957 52.5623 -16.2587 -11.8949 -16.2587 -14.5788 GPRESSAVG: 42135500 -31.7535 -11.3977 -10.8659 -12.0003 51.2662 -15.8038 -10.5909 -16.3452 -13.9699 TIMING: 42135500 CPU: 33397.5, 0.00978188/step Wall: 33397.5, 0.00978188/step, 21.3693 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42135500 1875.9174 10329.8814 6908.5614 96.9757 -81383.1261 459.5957 0.0000 0.0000 24524.0020 -37188.1924 311.6542 -61712.1944 -37017.2245 308.9651 177.0222 219.4511 349688.1833 2.1315 1.8476 PRESSURE: 42136000 -240.776 36.6602 60.5042 36.6602 17.0325 -5.99548 60.5042 -5.99548 266.191 GPRESSURE: 42136000 -215.519 66.3789 124.591 40.169 95.9956 -115.54 12.9665 138.541 207.981 PRESSAVG: 42136000 -52.2811 -35.2452 -62.6697 -35.2452 65.0498 -26.145 -62.6697 -26.145 2.99339 GPRESSAVG: 42136000 -53.667 -35.0001 -62.5575 -33.8041 65.8512 -25.3852 -61.6697 -26.3189 2.14136 TIMING: 42136000 CPU: 33402.3, 0.00972744/step Wall: 33402.3, 0.00972744/step, 21.2491 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42136000 1970.0054 10382.0561 6801.0652 98.6379 -81620.8248 780.7014 0.0000 0.0000 24224.4687 -37363.8901 307.8477 -61588.3587 -37188.3819 310.0792 14.1490 29.4858 349658.0183 5.2540 4.7752 PRESSURE: 42136500 66.0939 275.707 272.253 275.707 -476.814 -121.035 272.253 -121.035 -916.177 GPRESSURE: 42136500 130.758 267.823 310.109 340.097 -518.64 -58.1004 199.626 -150.804 -852.277 PRESSAVG: 42136500 -43.0221 47.5433 30.3468 47.5433 41.9554 -14.2263 30.3468 -14.2263 18.2646 GPRESSAVG: 42136500 -42.8928 48.366 26.9999 47.2908 42.1378 -13.7946 29.4792 -12.4204 16.2172 TIMING: 42136500 CPU: 33407.1, 0.00966357/step Wall: 33407.1, 0.00966356/step, 21.1082 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42136500 1980.2908 10444.6102 6883.1935 84.5215 -81532.2593 631.3689 0.0000 0.0000 24358.7706 -37149.5039 309.5544 -61508.2745 -36979.3734 307.9411 -442.2989 -413.3859 350207.4440 5.7326 5.1541 LDB: ============= START OF LOAD BALANCING ============== 33413.2 LDB: ============== END OF LOAD BALANCING =============== 33413.2 LDB: =============== DONE WITH MIGRATION ================ 33413.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33413.6 LDB: Largest compute 2465 load 0.046213 is 14.0% of average load 0.330580 LDB: Average compute 0.012494 is 3.8% of average load 0.330580 LDB: TIME 33413.6 LOAD: AVG 0.33058 MAX 0.355957 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33413.6 LOAD: AVG 0.33058 MAX 0.355957 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33413.6 LOAD: AVG 0.33058 MAX 0.349215 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33413.6 LDB: =============== DONE WITH MIGRATION ================ 33413.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42137000 878.915 -68.4529 -79.7257 -68.4529 510.284 -260.812 -79.7257 -260.812 161.015 GPRESSURE: 42137000 759.551 19.7698 -33.8888 -114.09 561.423 -41.3094 -192.331 -184.22 272.989 PRESSAVG: 42137000 -37.4263 11.3026 -16.8423 11.3026 71.9706 -43.5333 -16.8423 -43.5333 -16.6955 GPRESSAVG: 42137000 -36.0029 12.9714 -14.0534 11.0936 72.904 -41.0726 -17.4717 -43.2739 -15.4692 TIMING: 42137000 CPU: 33412, 0.00971051/step Wall: 33412, 0.00971051/step, 21.2094 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42137000 1864.6635 10397.8040 6887.1303 87.9038 -81571.0404 647.1664 0.0000 0.0000 24685.7237 -37000.6487 313.7094 -61686.3724 -36812.9832 309.9249 516.7380 531.3211 348927.7639 5.9496 7.1439 PRESSURE: 42137500 -675.132 323.299 141.382 323.299 -61.7929 182.283 141.382 182.283 -707.594 GPRESSURE: 42137500 -471.639 204.749 116.203 218.65 -142.801 263.596 199.658 112.642 -731.941 PRESSAVG: 42137500 -3.10824 26.1801 -40.0321 26.1801 66.3419 27.1844 -40.0321 27.1844 26.757 GPRESSAVG: 42137500 -2.1118 25.9277 -41.1262 25.8379 67.491 25.4834 -40.4543 25.2499 26.3176 TIMING: 42137500 CPU: 33416.8, 0.0096683/step Wall: 33416.8, 0.0096683/step, 21.1158 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42137500 1971.0446 10398.4716 6841.1884 90.2434 -81378.0534 577.6381 0.0000 0.0000 24384.8007 -37114.6666 309.8852 -61499.4673 -36936.6452 311.0259 -481.5065 -448.7938 350858.1324 29.9969 30.5656 PRESSURE: 42138000 -436.209 184.746 6.16107 184.746 -384.202 -37.1409 6.16107 -37.1409 -106.175 GPRESSURE: 42138000 -336.111 259.632 -20.159 395.48 -358.162 -121.107 110.29 -45.6474 -165.007 PRESSAVG: 42138000 -16.4839 -30.7914 46.1443 -30.7914 21.9229 -25.9273 46.1443 -25.9273 -30.7001 GPRESSAVG: 42138000 -16.7536 -29.3303 45.3493 -31.1107 20.5597 -25.6178 46.4193 -25.6642 -30.1545 TIMING: 42138000 CPU: 33421.6, 0.00959559/step Wall: 33421.6, 0.00959559/step, 20.9557 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42138000 1949.7836 10321.2937 6882.1962 91.4500 -81149.5778 545.6837 0.0000 0.0000 24431.6901 -36927.4805 310.4811 -61359.1706 -36749.6192 310.3313 -308.8623 -286.4264 349604.7941 -8.4204 -8.7828 PRESSURE: 42138500 -80.4068 -77.2115 -15.3526 -77.2115 339.92 -133.122 -15.3526 -133.122 620.536 GPRESSURE: 42138500 -84.3163 -116.877 -14.1399 56.7375 395.409 48.6127 -6.01608 -164.67 633.424 PRESSAVG: 42138500 -8.34844 31.2449 0.393137 31.2449 13.2309 21.5127 0.393137 21.5127 -20.3256 GPRESSAVG: 42138500 -8.46394 30.5337 -0.330923 33.1706 14.7378 21.3413 -0.516075 22.4077 -20.2796 TIMING: 42138500 CPU: 33426.5, 0.0096312/step Wall: 33426.5, 0.0096312/step, 21.0321 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42138500 1983.7210 10358.1885 6946.1643 89.4347 -81710.5369 792.5667 0.0000 0.0000 24435.3364 -37105.1252 310.5274 -61540.4616 -36935.5474 310.3330 293.3496 314.8390 350781.1850 -5.1477 -4.6686 LDB: ============= START OF LOAD BALANCING ============== 33428.6 LDB: ============== END OF LOAD BALANCING =============== 33428.6 LDB: =============== DONE WITH MIGRATION ================ 33428.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33429 LDB: Largest compute 2465 load 0.047426 is 14.4% of average load 0.330214 LDB: Average compute 0.012398 is 3.8% of average load 0.330214 LDB: TIME 33429 LOAD: AVG 0.330214 MAX 0.351776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33429 LOAD: AVG 0.330214 MAX 0.351776 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33429 LOAD: AVG 0.330214 MAX 0.349478 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33429 LDB: =============== DONE WITH MIGRATION ================ 33429 Info: useSync: 1 useProxySync: 0 PRESSURE: 42139000 -92.4266 -346.805 -269.298 -346.805 -180.275 138.554 -269.298 138.554 -118.781 GPRESSURE: 42139000 -70.1681 -320.385 -264.966 -380.336 -286.975 174.705 -204.709 43.9081 54.356 PRESSAVG: 42139000 -96.8191 7.10315 10.6412 7.10315 121.985 17.9363 10.6412 17.9363 -29.149 GPRESSAVG: 42139000 -96.0039 7.83149 11.548 5.24508 120.087 16.9571 10.5963 15.158 -29.2423 TIMING: 42139000 CPU: 33431.2, 0.00953696/step Wall: 33431.2, 0.00953696/step, 20.825 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42139000 1972.1951 10503.1371 6973.2558 84.2652 -81695.8795 720.6027 0.0000 0.0000 24404.5683 -37037.8553 310.1364 -61442.4236 -36862.0919 309.5118 -130.4944 -100.9290 349275.5487 -1.3277 -1.7197 PRESSURE: 42139500 137.281 93.3934 226.59 93.3934 398.472 161.721 226.59 161.721 290.027 GPRESSURE: 42139500 149.734 153.045 168.912 179.498 429.684 328.055 138.039 106.215 274.536 PRESSAVG: 42139500 -50.5327 -1.77575 -20.5581 -1.77575 76.9772 20.441 -20.5581 20.441 1.47509 GPRESSAVG: 42139500 -50.5944 -2.50771 -20.9005 -1.36232 78.2275 20.0001 -20.4973 23.3114 -0.975606 TIMING: 42139500 CPU: 33436, 0.00960526/step Wall: 33436, 0.00960526/step, 20.9728 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42139500 1941.4205 10577.3275 6868.9686 86.8395 -81444.7506 628.9113 0.0000 0.0000 24579.6945 -36761.5887 312.3620 -61341.2832 -36578.5040 311.0583 275.2597 284.6513 349624.8192 9.3065 8.8858 PRESSURE: 42140000 160.758 -33.8471 -241.051 -33.8471 102.524 -87.9838 -241.051 -87.9838 17.8351 GPRESSURE: 42140000 193.339 38.7978 -258.486 10.2222 -40.0564 80.9683 -132.995 -352.495 179.646 PRESSAVG: 42140000 -52.4057 -20.0546 30.1395 -20.0546 68.4618 19.5414 30.1395 19.5414 6.52402 GPRESSAVG: 42140000 -52.8663 -21.8889 29.2221 -20.504 70.1108 18.7249 31.617 20.1352 6.54345 TIMING: 42140000 CPU: 33440.8, 0.00965256/step Wall: 33440.8, 0.00965256/step, 21.0748 hours remaining, 3932.792969 MB of memory 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 1898.9405 10428.2244 6884.0606 77.5929 -81164.0854 449.6430 0.0000 0.0000 24738.4029 -36687.2212 314.3788 -61425.6241 -36499.0900 312.6102 93.7058 110.9763 349919.3549 7.5267 7.9293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42140000 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 LDB: ============= START OF LOAD BALANCING ============== 33444 LDB: ============== END OF LOAD BALANCING =============== 33444 LDB: =============== DONE WITH MIGRATION ================ 33444 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33444.4 LDB: Largest compute 2466 load 0.046359 is 14.1% of average load 0.329030 LDB: Average compute 0.012458 is 3.8% of average load 0.329030 LDB: TIME 33444.4 LOAD: AVG 0.32903 MAX 0.359862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33444.4 LOAD: AVG 0.32903 MAX 0.359862 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33444.4 LOAD: AVG 0.32903 MAX 0.348406 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33444.4 LDB: =============== DONE WITH MIGRATION ================ 33444.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42140500 -6.41632 345.047 -87.4255 345.047 -433.663 244.545 -87.4255 244.545 11.5247 GPRESSURE: 42140500 -204.27 255.878 74.3111 337.411 -343.519 253.009 -150.382 151.257 103.443 PRESSAVG: 42140500 -3.74397 -29.8053 -4.32222 -29.8053 18.6361 18.9112 -4.32222 18.9112 29.929 GPRESSAVG: 42140500 -2.57536 -30.1776 -6.01024 -29.1787 15.5181 21.167 -2.30915 18.6278 31.8568 TIMING: 42140500 CPU: 33445.7, 0.00976938/step Wall: 33445.7, 0.00976938/step, 21.3285 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42140500 1908.8231 10416.2907 6893.1399 87.2275 -81396.1494 492.3593 0.0000 0.0000 24425.4317 -37172.8773 310.4016 -61598.3089 -36995.3593 310.6575 -142.8515 -148.1151 349428.6047 14.9404 14.9332 PRESSURE: 42141000 -380.227 -247.09 -176.659 -247.09 445.621 126.486 -176.659 126.486 -438.596 GPRESSURE: 42141000 -239.925 -62.7734 -221.728 -108.212 408.343 -106.686 -129.473 87.0522 -478.455 PRESSAVG: 42141000 -13.6452 -5.5668 39.782 -5.5668 18.0784 22.3595 39.782 22.3595 24.4527 GPRESSAVG: 42141000 -12.3465 -4.11821 40.7653 -5.95857 20.2738 20.6273 39.0611 22.9158 23.6021 TIMING: 42141000 CPU: 33450.6, 0.00970923/step Wall: 33450.6, 0.00970923/step, 21.1958 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42141000 1937.1598 10548.8965 6873.9231 91.3916 -81500.2188 676.1170 0.0000 0.0000 24483.6419 -36889.0889 311.1413 -61372.7309 -36707.5217 310.3118 -124.4010 -103.3456 350439.0577 9.6286 10.5098 PRESSURE: 42141500 52.7589 -490.525 -75.3403 -490.525 -256.904 -162.02 -75.3403 -162.02 -880.515 GPRESSURE: 42141500 121.16 -309.175 -56.1464 -368.899 -293.567 -261.684 -49.6751 -60.4566 -812.551 PRESSAVG: 42141500 -31.4998 57.548 8.23508 57.548 8.96928 5.89486 8.23508 5.89486 12.1414 GPRESSAVG: 42141500 -32.6773 57.2882 9.39251 59.3496 8.78566 5.67747 6.21851 9.33432 13.5128 TIMING: 42141500 CPU: 33455.4, 0.00965844/step Wall: 33455.4, 0.00965844/step, 21.0836 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42141500 1947.1778 10465.5679 6853.1804 83.0418 -81507.2126 602.6690 0.0000 0.0000 24483.2077 -37072.3681 311.1358 -61555.5757 -36892.7410 311.6638 -361.5536 -328.3192 349467.9754 -3.4631 -3.4596 LDB: ============= START OF LOAD BALANCING ============== 33459.6 LDB: ============== END OF LOAD BALANCING =============== 33459.6 LDB: =============== DONE WITH MIGRATION ================ 33459.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33459.9 LDB: Largest compute 112 load 0.044378 is 13.4% of average load 0.330361 LDB: Average compute 0.012462 is 3.8% of average load 0.330361 LDB: TIME 33459.9 LOAD: AVG 0.330361 MAX 0.358514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33459.9 LOAD: AVG 0.330361 MAX 0.358514 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33459.9 LOAD: AVG 0.330361 MAX 0.349179 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33459.9 LDB: =============== DONE WITH MIGRATION ================ 33459.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42142000 -439.561 -30.5707 -130.238 -30.5707 -345.011 -246.953 -130.238 -246.953 229.855 GPRESSURE: 42142000 -429.67 -126.155 -97.0158 -49.9146 -178.535 -128.645 -91.2525 -135.045 122.653 PRESSAVG: 42142000 -28.4568 10.7273 11.0054 10.7273 -1.06306 -47.0031 11.0054 -47.0031 -17.3935 GPRESSAVG: 42142000 -27.6324 12.1358 10.357 10.4827 0.405393 -47.5684 11.9261 -48.1456 -19.4973 TIMING: 42142000 CPU: 33460.3, 0.0097446/step Wall: 33460.3, 0.0097446/step, 21.2703 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42142000 1983.4282 10465.6583 6942.8766 91.9398 -81434.3988 627.4338 0.0000 0.0000 24383.5610 -36939.5011 309.8695 -61323.0621 -36773.8587 310.6189 -184.9056 -161.8507 349176.2150 -15.6378 -15.5748 PRESSURE: 42142500 500.876 -114.087 -175.524 -114.087 -207.926 -25.0048 -175.524 -25.0048 -575.081 GPRESSURE: 42142500 468.686 29.904 -223.144 -41.5125 -213.703 -194.809 -165.408 -178.911 -460.55 PRESSAVG: 42142500 42.0055 9.74627 8.49579 9.74627 56.2969 -16.3611 8.49579 -16.3611 14.6496 GPRESSAVG: 42142500 39.4636 9.83582 10.901 12.265 55.1168 -18.4806 5.87638 -15.1897 14.6799 TIMING: 42142500 CPU: 33465.1, 0.00964842/step Wall: 33465.1, 0.00964842/step, 21.059 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42142500 1868.5042 10588.1206 6908.4756 96.6006 -81285.1993 569.1008 0.0000 0.0000 24338.5507 -36915.8469 309.2975 -61254.3976 -36737.0780 311.3259 -94.0434 -68.5227 351190.7314 37.6507 36.4201 PRESSURE: 42143000 149.348 74.8369 188.808 74.8369 257.581 220.524 188.808 220.524 308.969 GPRESSURE: 42143000 279.074 116.64 90.7714 115.409 96.171 234.081 216.8 155.354 351.806 PRESSAVG: 42143000 34.0907 -26.871 -35.2394 -26.871 -14.5545 -81.47 -35.2394 -81.47 -6.43793 GPRESSAVG: 42143000 33.3792 -27.5689 -36.6863 -25.5613 -14.5036 -80.8592 -36.2495 -81.885 -6.31122 TIMING: 42143000 CPU: 33469.9, 0.00967224/step Wall: 33469.9, 0.00967224/step, 21.1097 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42143000 1904.0938 10467.0993 6906.4703 84.6518 -81532.2540 713.8603 0.0000 0.0000 24515.5139 -36940.5647 311.5463 -61456.0785 -36762.6923 311.1619 238.6327 242.3506 349753.7751 4.3661 4.1881 LDB: ============= START OF LOAD BALANCING ============== 33475 LDB: ============== END OF LOAD BALANCING =============== 33475 LDB: =============== DONE WITH MIGRATION ================ 33475 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33475.4 LDB: Largest compute 2465 load 0.043112 is 13.1% of average load 0.328956 LDB: Average compute 0.012449 is 3.8% of average load 0.328956 LDB: TIME 33475.4 LOAD: AVG 0.328956 MAX 0.355547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33475.4 LOAD: AVG 0.328956 MAX 0.355547 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33475.4 LOAD: AVG 0.328956 MAX 0.347954 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33475.4 LDB: =============== DONE WITH MIGRATION ================ 33475.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42143500 -359.981 -500.707 63.6066 -500.707 -383.474 405.102 63.6066 405.102 -284.411 GPRESSURE: 42143500 -387.803 -348.882 70.8193 -418.085 -394.055 432.425 16.4142 218.536 -213.223 PRESSAVG: 42143500 49.1965 -29.3507 -36.2913 -29.3507 -42.4546 -45.6449 -36.2913 -45.6449 -4.53673 GPRESSAVG: 42143500 49.4844 -28.9467 -36.2225 -30.3641 -43.7097 -45.8674 -34.9794 -45.6464 -2.60752 TIMING: 42143500 CPU: 33474.8, 0.00968396/step Wall: 33474.8, 0.00968396/step, 21.1339 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42143500 1946.2449 10351.0621 6913.2832 83.7412 -81000.8712 278.6834 0.0000 0.0000 24319.4754 -37108.3809 309.0551 -61427.8564 -36917.4445 310.0276 -342.6221 -331.6938 351161.2121 0.7351 1.0557 PRESSURE: 42144000 158.503 -166.569 26.5952 -166.569 36.9286 195.248 26.5952 195.248 252.138 GPRESSURE: 42144000 128.89 -99.6969 -18.298 -228.263 172.155 292.925 -8.77675 230.739 199.968 PRESSAVG: 42144000 -41.9653 16.1756 -42.6541 16.1756 11.5325 -60.0851 -42.6541 -60.0851 1.51279 GPRESSAVG: 42144000 -43.831 15.9266 -41.8331 18.0004 10.3771 -57.6315 -41.3433 -59.3133 1.02999 TIMING: 42144000 CPU: 33479.6, 0.00967842/step Wall: 33479.6, 0.00967842/step, 21.1205 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42144000 1923.5207 10388.2896 6841.0486 91.1408 -81634.8254 726.2106 0.0000 0.0000 24393.1115 -37271.5037 309.9908 -61664.6151 -37095.4540 309.2982 149.1896 167.0040 349806.4402 -9.6400 -10.8080 PRESSURE: 42144500 -310.786 -134.699 413.27 -134.699 -470.666 154.554 413.27 154.554 -428.338 GPRESSURE: 42144500 -269.666 -174.827 389.725 -232.534 -579.178 337.307 318.954 -45.1849 -315.239 PRESSAVG: 42144500 3.89061 8.75224 10.1466 8.75224 6.08569 -8.58536 10.1466 -8.58536 -19.278 GPRESSAVG: 42144500 3.32401 8.45139 10.9595 8.89615 5.62152 -8.13071 10.6668 -8.30725 -18.257 TIMING: 42144500 CPU: 33484.5, 0.00972633/step Wall: 33484.5, 0.00972633/step, 21.2237 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42144500 1906.1389 10350.4629 6909.4859 90.1121 -81212.0005 490.4823 0.0000 0.0000 24225.4300 -37239.8883 307.8599 -61465.3184 -37063.2807 309.1026 -403.2632 -388.0276 349840.3591 -3.1006 -3.1038 LDB: ============= START OF LOAD BALANCING ============== 33490.6 LDB: ============== END OF LOAD BALANCING =============== 33490.6 LDB: =============== DONE WITH MIGRATION ================ 33490.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33491 LDB: Largest compute 2561 load 0.042973 is 13.1% of average load 0.329251 LDB: Average compute 0.012458 is 3.8% of average load 0.329251 LDB: TIME 33491 LOAD: AVG 0.329251 MAX 0.352478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33491 LOAD: AVG 0.329251 MAX 0.352478 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33491 LOAD: AVG 0.329251 MAX 0.348731 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33491 LDB: =============== DONE WITH MIGRATION ================ 33491 Info: useSync: 1 useProxySync: 0 PRESSURE: 42145000 -501.474 218.388 -128.384 218.388 -145.026 -374.168 -128.384 -374.168 234.58 GPRESSURE: 42145000 -324.502 330.526 62.5262 -44.6898 -205.305 -345.494 -152.356 -257.379 166.666 PRESSAVG: 42145000 -2.79561 -0.678442 15.7025 -0.678442 30.9043 -10.9776 15.7025 -10.9776 3.99118 GPRESSAVG: 42145000 -1.51422 1.0106 13.324 -0.385423 29.5849 -10.6457 17.3638 -11.3466 3.05588 TIMING: 42145000 CPU: 33489.4, 0.00974367/step Wall: 33489.4, 0.00974367/step, 21.2601 hours remaining, 3932.792969 MB of memory 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 1902.8893 10377.9140 6969.6031 93.7939 -81124.9930 383.0600 0.0000 0.0000 24386.6548 -37011.0779 309.9088 -61397.7327 -36835.9773 310.1503 -137.3068 -121.0468 351450.4320 10.7000 10.3755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42145000 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: 42145500 229.33 83.7336 -66.6166 83.7336 159.634 -51.1469 -66.6166 -51.1469 133.71 GPRESSURE: 42145500 170.867 -93.9611 -132.136 40.1228 281.979 -276.073 -19.0122 7.54766 114.772 PRESSAVG: 42145500 -59.2221 23.267 38.7844 23.267 67.9266 -32.1101 38.7844 -32.1101 3.51249 GPRESSAVG: 42145500 -58.6653 21.2651 38.6383 23.4961 66.3438 -33.0813 40.5444 -31.1268 2.46063 TIMING: 42145500 CPU: 33494.2, 0.00965611/step Wall: 33494.2, 0.00965611/step, 21.0677 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42145500 1919.3363 10438.1186 6908.5598 90.5160 -81424.1745 646.7007 0.0000 0.0000 24412.7412 -37008.2020 310.2403 -61420.9433 -36820.7066 310.9104 174.2247 189.2061 350510.8627 4.0723 3.3797 PRESSURE: 42146000 -230.797 -378.05 -4.2594 -378.05 433.911 206.671 -4.2594 206.671 112.801 GPRESSURE: 42146000 -84.7161 -222.432 38.1388 -376.332 210.892 260.881 -42.7746 171.147 273.302 PRESSAVG: 42146000 27.9573 -31.4491 16.7055 -31.4491 -64.8951 58.4362 16.7055 58.4362 -27.1515 GPRESSAVG: 42146000 28.3888 -34.5734 16.1842 -31.3028 -65.5596 58.3611 14.6651 55.0484 -26.4163 TIMING: 42146000 CPU: 33499.1, 0.00972909/step Wall: 33499.1, 0.00972909/step, 21.2256 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42146000 1878.4856 10331.2452 6917.9344 103.0117 -81706.9670 771.8355 0.0000 0.0000 24642.9689 -37061.4857 313.1661 -61704.4546 -36889.5169 309.7856 105.3051 133.1593 349407.9401 -21.3631 -21.1957 PRESSURE: 42146500 -201.225 191.016 -337.335 191.016 -85.2972 67.6341 -337.335 67.6341 465.613 GPRESSURE: 42146500 -162.19 132.453 -409.757 173.218 -31.2549 110.121 -344.177 2.99498 392.723 PRESSAVG: 42146500 -37.4723 15.1762 -42.2375 15.1762 72.3891 33.1756 -42.2375 33.1756 -11.827 GPRESSAVG: 42146500 -39.0938 15.3571 -43.5961 15.6415 71.6822 32.3966 -41.2662 33.2435 -12.3281 TIMING: 42146500 CPU: 33503.9, 0.00967491/step Wall: 33503.9, 0.00967492/step, 21.1061 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42146500 1874.3632 10405.4266 6899.4120 88.8188 -81792.2169 800.2605 0.0000 0.0000 24364.0199 -37359.9160 309.6211 -61723.9358 -37185.7959 309.3532 59.6970 66.4259 350408.7677 7.6966 6.7534 LDB: ============= START OF LOAD BALANCING ============== 33506.1 LDB: ============== END OF LOAD BALANCING =============== 33506.1 LDB: =============== DONE WITH MIGRATION ================ 33506.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33506.5 LDB: Largest compute 78 load 0.042260 is 12.8% of average load 0.329099 LDB: Average compute 0.012463 is 3.8% of average load 0.329099 LDB: TIME 33506.5 LOAD: AVG 0.329099 MAX 0.355061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33506.5 LOAD: AVG 0.329099 MAX 0.355061 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33506.5 LOAD: AVG 0.329099 MAX 0.34862 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33506.5 LDB: =============== DONE WITH MIGRATION ================ 33506.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42147000 -164.146 -402.735 -33.3643 -402.735 1.81604 125.066 -33.3643 125.066 650.49 GPRESSURE: 42147000 -105.901 -440.113 -79.9392 -311.077 163.533 34.1696 22.7766 60.8644 529.162 PRESSAVG: 42147000 5.97773 -20.9899 -49.6448 -20.9899 -10.7883 -22.1638 -49.6448 -22.1638 -7.64814 GPRESSAVG: 42147000 7.83716 -24.557 -49.4586 -18.2199 -11.8447 -21.1851 -48.4325 -23.3314 -8.00671 TIMING: 42147000 CPU: 33508.7, 0.00966396/step Wall: 33508.7, 0.00966396/step, 21.0809 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42147000 1851.3174 10365.3716 6855.6556 85.8543 -81725.9904 803.1791 0.0000 0.0000 24546.4556 -37218.1568 311.9396 -61764.6124 -37046.6698 308.8671 162.7203 195.5980 348390.8519 -4.1529 -4.0047 PRESSURE: 42147500 156.895 38.0907 -493.32 38.0907 243.289 155.861 -493.32 155.861 140.465 GPRESSURE: 42147500 120.938 -33.3821 -625.024 96.8107 266.941 175.275 -481.458 240.857 232.482 PRESSAVG: 42147500 30.4733 21.12 16.016 21.12 -13.9338 20.8616 16.016 20.8616 14.0983 GPRESSAVG: 42147500 28.9808 22.2286 13.5068 18.164 -12.5652 20.0342 15.5294 22.238 14.7168 TIMING: 42147500 CPU: 33513.5, 0.00964357/step Wall: 33513.5, 0.00964357/step, 21.035 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42147500 1890.1992 10332.2540 6895.8343 98.8752 -81688.8850 679.3199 0.0000 0.0000 24260.7328 -37531.6697 308.3085 -61792.4024 -37350.9555 308.8051 180.2166 206.7868 348227.4016 10.2126 10.3775 PRESSURE: 42148000 -130.58 -162.279 13.3758 -162.279 -445.045 104.059 13.3758 104.059 490.221 GPRESSURE: 42148000 -167.114 38.5173 -98.0321 -96.8049 -203.535 -5.59359 35.4702 147.3 373.401 PRESSAVG: 42148000 31.4243 -22.476 4.62306 -22.476 11.2301 -0.754838 4.62306 -0.754838 20.8509 GPRESSAVG: 42148000 30.5529 -20.293 3.10452 -21.0689 12.8368 1.52725 3.98216 -1.31945 22.0708 TIMING: 42148000 CPU: 33518.4, 0.0096096/step Wall: 33518.4, 0.0096096/step, 20.9596 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42148000 1870.3654 10394.7175 6895.1902 96.2551 -81914.4345 789.8079 0.0000 0.0000 24257.6101 -37610.4883 308.2689 -61868.0984 -37437.8294 307.2740 -28.4678 0.9174 350383.3931 21.1684 21.8202 LDB: ============= START OF LOAD BALANCING ============== 33521.5 LDB: ============== END OF LOAD BALANCING =============== 33521.5 LDB: =============== DONE WITH MIGRATION ================ 33521.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33521.9 LDB: Largest compute 112 load 0.043427 is 13.1% of average load 0.330702 LDB: Average compute 0.012488 is 3.8% of average load 0.330702 LDB: TIME 33521.9 LOAD: AVG 0.330702 MAX 0.353627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33521.9 LOAD: AVG 0.330702 MAX 0.353627 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33521.9 LOAD: AVG 0.330702 MAX 0.349691 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33521.9 LDB: =============== DONE WITH MIGRATION ================ 33521.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42148500 376.156 216.264 -114.415 216.264 -460.968 -92.5749 -114.415 -92.5749 439.996 GPRESSURE: 42148500 378.961 256.157 -187.319 285.267 -512.519 -276.097 -142.797 29.2076 483.39 PRESSAVG: 42148500 38.4862 49.9896 -21.0244 49.9896 16.1704 37.8212 -21.0244 37.8212 -1.49113 GPRESSAVG: 42148500 39.4973 46.432 -19.9096 51.3636 17.1954 35.8963 -20.3084 39.4706 -2.38835 TIMING: 42148500 CPU: 33523.2, 0.00969365/step Wall: 33523.2, 0.00969365/step, 21.1416 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42148500 1922.4828 10299.1352 6929.7707 94.2092 -81496.9795 478.1636 0.0000 0.0000 24183.3575 -37589.8604 307.3253 -61773.2179 -37415.1960 308.3342 118.3947 116.6109 349297.8496 17.7218 18.1015 PRESSURE: 42149000 334.827 160.837 171.224 160.837 1.67149 30.7142 171.224 30.7142 786.409 GPRESSURE: 42149000 449.313 15.0109 331.693 72.3319 12.8376 105.422 116.511 -38.4955 829.237 PRESSAVG: 42149000 -61.4231 -10.4589 -10.6265 -10.4589 -34.494 -11.1132 -10.6265 -11.1132 -13.044 GPRESSAVG: 42149000 -63.4659 -9.68777 -10.0526 -10.0432 -34.1218 -10.4755 -12.5121 -11.7257 -13.1998 TIMING: 42149000 CPU: 33528, 0.00959259/step Wall: 33528, 0.00959259/step, 20.9198 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42149000 1958.0416 10540.3759 6875.2054 83.8327 -81504.3055 660.0315 0.0000 0.0000 24353.6596 -37033.1587 309.4895 -61386.8183 -36853.2167 309.1605 374.3024 430.4627 349876.7427 -36.3204 -36.9291 PRESSURE: 42149500 -355.504 144.572 253.007 144.572 -369.966 147.922 253.007 147.922 425.628 GPRESSURE: 42149500 -247.809 184.939 123.924 265.904 -318.604 233.779 358.897 203.607 327.401 PRESSAVG: 42149500 -18.871 -41.0015 45.6367 -41.0015 -8.66043 61.438 45.6367 61.438 12.7276 GPRESSAVG: 42149500 -18.0981 -39.406 43.1626 -39.6292 -9.99099 59.8197 47.5546 61.6713 12.2954 TIMING: 42149500 CPU: 33532.8, 0.00957781/step Wall: 33532.8, 0.00957781/step, 20.8863 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42149500 1908.5527 10346.6278 6896.5720 94.2812 -81284.2810 469.7015 0.0000 0.0000 24355.3731 -37213.1728 309.5113 -61568.5459 -37031.0635 310.1829 -99.9473 -79.6705 350111.5296 -4.9346 -5.2646 LDB: ============= START OF LOAD BALANCING ============== 33536.9 LDB: ============== END OF LOAD BALANCING =============== 33536.9 LDB: =============== DONE WITH MIGRATION ================ 33536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33537.3 LDB: Largest compute 78 load 0.045729 is 13.8% of average load 0.331253 LDB: Average compute 0.012461 is 3.8% of average load 0.331253 LDB: TIME 33537.3 LOAD: AVG 0.331253 MAX 0.354137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33537.3 LOAD: AVG 0.331253 MAX 0.354137 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33537.3 LOAD: AVG 0.331253 MAX 0.350493 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33537.3 LDB: =============== DONE WITH MIGRATION ================ 33537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42150000 2.8884 416.507 67.2679 416.507 -190.257 105.148 67.2679 105.148 -14.5064 GPRESSURE: 42150000 -25.5697 264.259 -40.1815 489.584 -192.03 100.267 57.2323 150.048 9.41233 PRESSAVG: 42150000 -4.83469 25.8569 36.1313 25.8569 43.8823 -15.5203 36.1313 -15.5203 -14.4364 GPRESSAVG: 42150000 -4.56131 24.7033 36.5219 25.4216 45.2829 -14.5639 36.221 -18.1961 -13.4342 TIMING: 42150000 CPU: 33537.6, 0.00965406/step Wall: 33537.6, 0.00965406/step, 21.0512 hours remaining, 3932.792969 MB of memory 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 1942.4871 10379.3051 6894.7540 90.4390 -81491.2838 575.7403 0.0000 0.0000 24472.3576 -37136.2008 310.9979 -61608.5584 -36959.5123 310.2366 -67.2917 -69.3958 349585.6866 8.2038 9.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42150000 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: 42150500 -126.917 232.026 149.522 232.026 285.639 34.6546 149.522 34.6546 104.804 GPRESSURE: 42150500 7.40672 -60.6277 39.5991 229.671 418.1 20.4669 21.6706 -53.9122 -83.8645 PRESSAVG: 42150500 6.14077 36.7785 0.0857755 36.7785 -27.3907 15.1639 0.0857755 15.1639 -4.37405 GPRESSAVG: 42150500 6.88552 37.5014 1.3739 36.1351 -25.9879 15.8255 0.384564 14.3321 -5.45575 TIMING: 42150500 CPU: 33542.6, 0.0098779/step Wall: 33542.6, 0.0098779/step, 21.5379 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42150500 1874.9899 10324.0085 6895.0168 96.5593 -81702.4072 750.8121 0.0000 0.0000 24523.9979 -37237.0227 311.6542 -61761.0206 -37048.4221 309.9975 87.8421 113.8806 350077.2837 -8.5413 -8.1860 PRESSURE: 42151000 94.5022 48.2905 225.046 48.2905 -108.661 74.4264 225.046 74.4264 -278.701 GPRESSURE: 42151000 53.5871 -33.0059 391.404 123.885 -112.835 -106.58 -6.89842 174.752 -174.974 PRESSAVG: 42151000 -2.05316 14.5309 23.2599 14.5309 -16.6301 5.63127 23.2599 5.63127 0.230593 GPRESSAVG: 42151000 -4.42313 15.6614 22.7239 13.6963 -14.1903 4.00079 23.02 6.20766 1.12339 TIMING: 42151000 CPU: 33547.3, 0.00957659/step Wall: 33547.3, 0.00957659/step, 20.8796 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42151000 1915.7164 10449.7981 6862.9645 87.6816 -81293.4114 531.1940 0.0000 0.0000 24412.8982 -37033.1587 310.2423 -61446.0568 -36857.1196 309.3834 -97.6201 -78.0742 349364.7068 -6.1509 -5.8300 LDB: ============= START OF LOAD BALANCING ============== 33552.4 LDB: ============== END OF LOAD BALANCING =============== 33552.4 LDB: =============== DONE WITH MIGRATION ================ 33552.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33552.8 LDB: Largest compute 78 load 0.045101 is 13.7% of average load 0.330262 LDB: Average compute 0.012439 is 3.8% of average load 0.330262 LDB: TIME 33552.8 LOAD: AVG 0.330262 MAX 0.353272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33552.8 LOAD: AVG 0.330262 MAX 0.353272 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33552.8 LOAD: AVG 0.330262 MAX 0.349243 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33552.8 LDB: =============== DONE WITH MIGRATION ================ 33552.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42151500 -30.8819 134.805 66.6001 134.805 -431.849 -40.7096 66.6001 -40.7096 88.5611 GPRESSURE: 42151500 -20.9288 -3.36448 -30.158 182.319 -264.636 -22.1434 105.129 -196.425 -39.4188 PRESSAVG: 42151500 19.6595 -6.57899 24.7826 -6.57899 -81.4347 -23.0831 24.7826 -23.0831 18.7782 GPRESSAVG: 42151500 21.4849 -7.94458 25.2804 -3.95631 -84.8575 -21.9749 25.44 -24.2395 17.261 TIMING: 42151500 CPU: 33552.2, 0.00965/step Wall: 33552.2, 0.00965001/step, 21.0384 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42151500 1893.4040 10380.0032 6912.4581 85.1756 -81081.4535 429.8585 0.0000 0.0000 24483.7431 -36896.8111 311.1426 -61380.5542 -36717.1546 310.4327 -124.7233 -108.3280 350947.8102 -14.3323 -15.3705 PRESSURE: 42152000 -178.628 -306.857 135.55 -306.857 84.1552 -119.547 135.55 -119.547 -98.6212 GPRESSURE: 42152000 -250.557 -164.721 250.274 -499.867 123.694 -149.225 168.885 -91.2619 -75.4707 PRESSAVG: 42152000 -16.7409 8.24506 21.4387 8.24506 42.2362 -15.1031 21.4387 -15.1031 -9.39502 GPRESSAVG: 42152000 -17.4486 8.9599 22.9635 8.38466 43.972 -16.8101 20.9823 -13.417 -10.0676 TIMING: 42152000 CPU: 33557, 0.00964121/step Wall: 33557, 0.00964121/step, 21.0178 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42152000 1858.7812 10438.4883 6929.0450 96.7540 -81481.3560 570.3367 0.0000 0.0000 24377.2830 -37210.6678 309.7897 -61587.9509 -37031.7386 310.6942 -64.3646 -67.4443 350576.1513 5.3668 5.4852 PRESSURE: 42152500 18.6193 148.969 48.2197 148.969 -334.113 134.396 48.2197 134.396 -815.151 GPRESSURE: 42152500 -142.536 89.86 7.24201 85.8944 -158.545 76.8852 176.514 -26.9097 -823.136 PRESSAVG: 42152500 -13.3805 -3.9118 58.34 -3.9118 55.2745 -17.7592 58.34 -17.7592 25.0942 GPRESSAVG: 42152500 -13.0897 -2.7285 58.2831 -5.78701 57.0739 -19.84 57.7237 -16.1867 26.506 TIMING: 42152500 CPU: 33561.8, 0.00958057/step Wall: 33561.8, 0.00958057/step, 20.8843 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42152500 1902.1196 10459.8354 6862.7165 107.4459 -81183.9353 412.4578 0.0000 0.0000 24423.1807 -37016.1795 310.3730 -61439.3601 -36832.8217 310.3198 -376.8816 -374.7391 350290.7171 22.3294 23.4967 LDB: ============= START OF LOAD BALANCING ============== 33567.8 LDB: ============== END OF LOAD BALANCING =============== 33567.8 LDB: =============== DONE WITH MIGRATION ================ 33567.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33568.2 LDB: Largest compute 78 load 0.046910 is 14.2% of average load 0.329831 LDB: Average compute 0.012497 is 3.8% of average load 0.329831 LDB: TIME 33568.2 LOAD: AVG 0.329831 MAX 0.355406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33568.2 LOAD: AVG 0.329831 MAX 0.355406 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33568.2 LOAD: AVG 0.329831 MAX 0.348519 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33568.2 LDB: =============== DONE WITH MIGRATION ================ 33568.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42153000 202.038 -60.1766 -34.062 -60.1766 -450.936 -55.6578 -34.062 -55.6578 367.348 GPRESSURE: 42153000 152.445 -85.6668 -163.699 -56.15 -331.305 -131.761 -114.855 18.5127 322.9 PRESSAVG: 42153000 -33.783 -4.11363 34.2504 -4.11363 113.82 -19.1385 34.2504 -19.1385 10.467 GPRESSAVG: 42153000 -32.5632 -1.92053 35.4301 -2.50661 112.581 -20.5073 34.4778 -19.71 12.4538 TIMING: 42153000 CPU: 33566.6, 0.00959436/step Wall: 33566.6, 0.00959436/step, 20.913 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42153000 1958.3887 10429.4218 6899.2614 93.2625 -81379.1892 593.8214 0.0000 0.0000 24559.1669 -36845.8664 312.1011 -61405.0333 -36665.9019 310.9750 39.4838 48.0134 349236.5563 30.1680 30.8238 PRESSURE: 42153500 -351.017 240.477 8.14778 240.477 31.4752 223.54 8.14778 223.54 -616.229 GPRESSURE: 42153500 -293.943 238.976 17.991 107.577 79.9872 170.083 25.7657 213.277 -669.215 PRESSAVG: 42153500 -27.6365 -3.69938 41.4406 -3.69938 55.7327 -30.842 41.4406 -30.842 11.0669 GPRESSAVG: 42153500 -27.8319 -4.94893 40.6992 -2.35638 56.1422 -29.3443 38.728 -32.1101 9.53624 TIMING: 42153500 CPU: 33571.4, 0.00967384/step Wall: 33571.4, 0.00967384/step, 21.0849 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42153500 1930.1989 10341.3752 6896.1436 88.3027 -80990.5652 350.2776 0.0000 0.0000 24227.0967 -37157.1705 307.8811 -61384.2672 -36976.1463 310.6794 -311.9236 -294.3903 349175.5398 13.0544 12.6155 PRESSURE: 42154000 -200.423 97.273 -150.45 97.273 -52.7068 17.5344 -150.45 17.5344 -236.006 GPRESSURE: 42154000 -237.661 -25.0585 6.86078 128.102 176.04 65.4666 -162.052 -146.306 -353.27 PRESSAVG: 42154000 -59.8881 19.0749 -27.6403 19.0749 27.1306 -1.47691 -27.6403 -1.47691 -15.3815 GPRESSAVG: 42154000 -59.9904 18.3531 -27.3878 18.9041 27.2939 -1.77736 -25.2148 -1.96344 -15.7607 TIMING: 42154000 CPU: 33576.2, 0.00963728/step Wall: 33576.2, 0.00963728/step, 21.0039 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42154000 1940.0847 10417.7869 6874.4482 95.2606 -81333.3039 532.9098 0.0000 0.0000 24337.5168 -37135.2970 309.2843 -61472.8138 -36962.9744 309.7671 -163.0455 -138.2968 349895.0776 -16.0463 -16.1524 PRESSURE: 42154500 -151.147 208.173 275.884 208.173 69.2936 -251.124 275.884 -251.124 -404.582 GPRESSURE: 42154500 -129.211 185.266 314.041 112.449 73.898 -39.1351 171.619 -31.6374 -315.462 PRESSAVG: 42154500 54.4112 -25.3737 -16.0077 -25.3737 48.3152 -31.1292 -16.0077 -31.1292 -20.7183 GPRESSAVG: 42154500 55.3685 -24.6503 -15.9686 -26.1117 47.2236 -30.1958 -18.4618 -28.4212 -18.7629 TIMING: 42154500 CPU: 33581.1, 0.00965954/step Wall: 33581.1, 0.00965954/step, 21.0511 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42154500 1923.2245 10338.3163 6878.3255 100.1073 -81067.5664 484.6013 0.0000 0.0000 24303.9705 -37039.0210 308.8580 -61342.9915 -36861.0764 309.9658 -162.1452 -123.5915 349338.4465 27.3360 27.9430 LDB: ============= START OF LOAD BALANCING ============== 33583.2 LDB: ============== END OF LOAD BALANCING =============== 33583.2 LDB: =============== DONE WITH MIGRATION ================ 33583.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33583.6 LDB: Largest compute 78 load 0.044055 is 13.4% of average load 0.329581 LDB: Average compute 0.012481 is 3.8% of average load 0.329581 LDB: TIME 33583.6 LOAD: AVG 0.329581 MAX 0.348046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33583.6 LOAD: AVG 0.329581 MAX 0.348046 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33583.6 LOAD: AVG 0.329581 MAX 0.348046 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33583.6 LDB: =============== DONE WITH MIGRATION ================ 33583.6 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 99.5827 157.8 33.3194 157.8 583.821 421.678 33.3194 421.678 287.636 GPRESSURE: 42155000 96.5996 111.584 9.07348 89.7819 600.953 191.219 40.2292 369.094 328.932 PRESSAVG: 42155000 -54.4567 -53.6611 -66.0138 -53.6611 -34.0562 -18.9119 -66.0138 -18.9119 -24.3706 GPRESSAVG: 42155000 -54.3601 -51.8443 -66.3595 -55.0502 -32.5503 -21.1712 -67.1803 -18.5489 -24.5105 TIMING: 42155000 CPU: 33585.9, 0.00976671/step Wall: 33585.9, 0.00976671/step, 21.2833 hours remaining, 3932.792969 MB of memory 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 1864.6061 10465.2668 6915.7751 88.0635 -81363.8559 431.5645 0.0000 0.0000 24481.0152 -37117.5646 311.1079 -61598.5798 -36943.2470 310.7708 323.6798 342.1615 349679.1896 -37.6278 -37.1403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42155000 PRESSURE: 42155500 280.837 -80.5159 -203.035 -80.5159 115.964 -195.737 -203.035 -195.737 -693.812 GPRESSURE: 42155500 323.534 -85.8352 -64.1455 -136.5 122.368 -75.6872 -261.117 -221.491 -593.9 PRESSAVG: 42155500 1.14775 -27.8604 12.1159 -27.8604 15.8451 38.5959 12.1159 38.5959 16.988 GPRESSAVG: 42155500 1.97573 -28.9364 10.2184 -28.2294 17.1375 38.12 12.1889 38.7809 15.6744 TIMING: 42155500 CPU: 33590.8, 0.00965512/step Wall: 33590.8, 0.00965511/step, 21.0388 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42155500 1908.7193 10385.9351 6874.3544 86.3043 -81640.1523 646.2321 0.0000 0.0000 24633.6971 -37104.9099 313.0482 -61738.6071 -36915.9654 310.7041 -99.0035 -49.3328 348514.2158 11.3270 11.5959 PRESSURE: 42156000 72.5245 244.02 -199.121 244.02 -36.2961 155.542 -199.121 155.542 -58.4015 GPRESSURE: 42156000 90.9074 194.358 -139.017 10.1254 -25.8008 294.011 -194.351 205.677 47.3267 PRESSAVG: 42156000 26.4338 -43.1275 -25.0212 -43.1275 -10.8243 27.5838 -25.0212 27.5838 -10.9554 GPRESSAVG: 42156000 25.4887 -42.1576 -24.2896 -44.2885 -11.3473 28.8331 -24.3314 28.0602 -9.59318 TIMING: 42156000 CPU: 33595.6, 0.00972119/step Wall: 33595.6, 0.00972119/step, 21.1814 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42156000 1968.7958 10471.7182 6882.7005 92.4047 -81509.4170 637.1697 0.0000 0.0000 24531.9277 -36924.7006 311.7549 -61456.6282 -36742.8073 311.3605 -7.3910 37.4777 350011.4830 1.5513 1.5161 LDB: ============= START OF LOAD BALANCING ============== 33598.8 LDB: ============== END OF LOAD BALANCING =============== 33598.8 LDB: =============== DONE WITH MIGRATION ================ 33598.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33599.2 LDB: Largest compute 78 load 0.046875 is 14.2% of average load 0.330768 LDB: Average compute 0.012487 is 3.8% of average load 0.330768 LDB: TIME 33599.2 LOAD: AVG 0.330768 MAX 0.352316 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33599.2 LOAD: AVG 0.330768 MAX 0.352316 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33599.2 LOAD: AVG 0.330768 MAX 0.350089 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33599.2 LDB: =============== DONE WITH MIGRATION ================ 33599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42156500 421.375 -87.332 -54.1004 -87.332 73.9993 -179.184 -54.1004 -179.184 248.545 GPRESSURE: 42156500 412.596 -180.943 -12.4112 -12.0865 130.372 -238.297 -113.22 -169.292 190.127 PRESSAVG: 42156500 -6.72358 0.146303 0.774509 0.146303 -39.6814 -30.6209 0.774509 -30.6209 14.1517 GPRESSAVG: 42156500 -8.2201 0.993678 0.774537 -0.509757 -39.3178 -30.2572 -0.572852 -30.7036 14.2075 TIMING: 42156500 CPU: 33600.5, 0.00968397/step Wall: 33600.5, 0.00968397/step, 21.0989 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42156500 1853.1544 10512.3539 6887.3539 99.9600 -81755.2580 792.7977 0.0000 0.0000 24743.2655 -36866.3725 314.4406 -61609.6380 -36696.8039 311.8230 247.9730 244.3653 349104.7950 -10.7511 -11.1101 PRESSURE: 42157000 281.687 -186.51 118.66 -186.51 68.7511 -58.9616 118.66 -58.9616 17.963 GPRESSURE: 42157000 401.512 -36.9428 47.8261 -367.474 82.1178 -2.60831 161.52 -196.17 -68.825 PRESSAVG: 42157000 -72.1041 -14.8162 29.8858 -14.8162 -7.23076 24.6505 29.8858 24.6505 -18.3733 GPRESSAVG: 42157000 -71.2306 -12.955 27.4766 -13.8742 -6.74779 24.1671 30.5595 24.9233 -19.2865 TIMING: 42157000 CPU: 33605.3, 0.00959988/step Wall: 33605.3, 0.00959988/step, 20.9144 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42157000 1900.2024 10460.3039 6867.4566 97.4266 -81501.0573 473.5762 0.0000 0.0000 24424.8971 -37277.1945 310.3948 -61702.0915 -37101.9812 310.5078 122.8004 138.2681 349400.0061 -32.5694 -32.4216 PRESSURE: 42157500 569.358 131.443 -102.165 131.443 255.809 42.8376 -102.165 42.8376 608.454 GPRESSURE: 42157500 617.879 -64.0667 -87.7462 28.5902 273.36 6.58699 -68.8387 86.5565 645.703 PRESSAVG: 42157500 -36.4021 -10.9455 -1.75812 -10.9455 67.894 9.47186 -1.75812 9.47186 -0.331278 GPRESSAVG: 42157500 -36.9519 -13.9422 -0.0522426 -9.65854 66.1198 10.6463 1.20039 11.4031 0.631993 TIMING: 42157500 CPU: 33610.1, 0.0096758/step Wall: 33610.1, 0.0096758/step, 21.0785 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42157500 1885.1682 10460.9398 6894.4813 108.9012 -81443.8101 623.4430 0.0000 0.0000 24539.9034 -36930.9732 311.8563 -61470.8765 -36758.5676 309.8795 477.8737 512.3141 349998.8371 10.3869 9.9333 LDB: ============= START OF LOAD BALANCING ============== 33614.2 LDB: ============== END OF LOAD BALANCING =============== 33614.2 LDB: =============== DONE WITH MIGRATION ================ 33614.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33614.6 LDB: Largest compute 78 load 0.044121 is 13.3% of average load 0.330868 LDB: Average compute 0.012486 is 3.8% of average load 0.330868 LDB: TIME 33614.6 LOAD: AVG 0.330868 MAX 0.353974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33614.6 LOAD: AVG 0.330868 MAX 0.353974 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33614.6 LOAD: AVG 0.330868 MAX 0.350341 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33614.6 LDB: =============== DONE WITH MIGRATION ================ 33614.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42158000 -171.796 -242.391 356.61 -242.391 280.675 -338.201 356.61 -338.201 -48.6428 GPRESSURE: 42158000 -246.198 -236.264 267.574 -155.74 474.874 -98.0798 325.715 -286.404 -34.1892 PRESSAVG: 42158000 -23.2073 -41.6378 12.0267 -41.6378 68.1501 -2.48791 12.0267 -2.48791 13.928 GPRESSAVG: 42158000 -23.2674 -36.8678 13.1227 -41.4051 67.703 -2.39077 9.17802 -4.25323 12.0972 TIMING: 42158000 CPU: 33614.9, 0.00965957/step Wall: 33614.9, 0.00965957/step, 21.0418 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42158000 1902.8499 10537.6311 6944.7482 93.4904 -81430.2190 610.9041 0.0000 0.0000 24195.4791 -37145.1162 307.4793 -61340.5953 -36974.1697 311.3985 20.0787 64.8287 349836.2908 19.6236 18.8443 PRESSURE: 42158500 -439.035 -59.7619 110.04 -59.7619 60.2424 143.26 110.04 143.26 -248.732 GPRESSURE: 42158500 -436.039 91.0759 183.127 -12.7679 6.77996 179.053 228.626 -68.5019 -202.66 PRESSAVG: 42158500 -63.3436 -56.1741 30.6561 -56.1741 89.4632 21.2196 30.6561 21.2196 -18.0495 GPRESSAVG: 42158500 -64.3643 -56.7301 29.1668 -56.1612 89.3069 22.1861 31.8248 18.9398 -18.5952 TIMING: 42158500 CPU: 33619.8, 0.0096494/step Wall: 33619.8, 0.0096494/step, 21.0183 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42158500 1936.6909 10394.8900 6901.2198 94.0235 -81477.9364 431.4630 0.0000 0.0000 24322.6031 -37397.0461 309.0948 -61719.6492 -37216.5357 309.9517 -209.1748 -210.6397 350182.1507 2.6900 2.1158 PRESSURE: 42159000 -33.5385 -131.464 -196.221 -131.464 180.033 117.276 -196.221 117.276 -353.577 GPRESSURE: 42159000 -19.0782 -76.7336 -179.532 -90.6057 133.85 43.6718 -152.43 112.442 -319.229 PRESSAVG: 42159000 -33.0777 -67.5384 26.5158 -67.5384 26.1111 58.8951 26.5158 58.8951 -16.7225 GPRESSAVG: 42159000 -31.1997 -67.3035 25.9601 -67.7163 25.01 58.0643 24.5002 58.7628 -16.2248 TIMING: 42159000 CPU: 33624.6, 0.00971834/step Wall: 33624.6, 0.00971834/step, 21.1671 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42159000 1918.8452 10475.8030 6917.3406 91.1998 -81420.6131 617.0695 0.0000 0.0000 24272.2763 -37128.0787 308.4552 -61400.3550 -36956.9436 309.6317 -69.0274 -68.1522 349324.4142 -7.8963 -7.4715 LDB: ============= START OF LOAD BALANCING ============== 33629.7 LDB: ============== END OF LOAD BALANCING =============== 33629.7 LDB: =============== DONE WITH MIGRATION ================ 33629.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33630.1 LDB: Largest compute 78 load 0.045396 is 13.7% of average load 0.330932 LDB: Average compute 0.012443 is 3.8% of average load 0.330932 LDB: TIME 33630.1 LOAD: AVG 0.330932 MAX 0.359781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33630.1 LOAD: AVG 0.330932 MAX 0.359781 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33630.1 LOAD: AVG 0.330932 MAX 0.350585 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33630.1 LDB: =============== DONE WITH MIGRATION ================ 33630.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42159500 -158.813 53.919 -303.205 53.919 271.521 29.8317 -303.205 29.8317 302.304 GPRESSURE: 42159500 79.3813 -53.8781 -271.798 4.10973 279.488 12.9606 -283.787 78.3906 29.2075 PRESSAVG: 42159500 -42.097 -29.8152 -8.80235 -29.8152 61.5194 46.4047 -8.80235 46.4047 -1.19615 GPRESSAVG: 42159500 -41.4777 -30.3634 -9.19218 -32.1485 61.67 46.4234 -9.07004 45.4872 -1.623 TIMING: 42159500 CPU: 33629.4, 0.009641/step Wall: 33629.4, 0.009641/step, 20.9973 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42159500 1924.5893 10286.7557 6907.4118 81.8641 -81666.2876 801.3812 0.0000 0.0000 24421.3595 -37242.9259 310.3498 -61664.2854 -37062.7938 309.5433 138.3369 129.3590 349221.4358 6.0754 6.1898 WRITING COORDINATES TO DCD FILE AT STEP 42160000 WRITING COORDINATES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42160000 206.698 -23.4699 99.3543 -23.4699 182.72 -134.615 99.3543 -134.615 452.686 GPRESSURE: 42160000 341.233 -97.5295 150.871 244.63 113.944 -133.143 232.144 -235.658 475.08 PRESSAVG: 42160000 -8.33546 -4.72887 -42.7578 -4.72887 3.86799 -25.5269 -42.7578 -25.5269 15.7995 GPRESSAVG: 42160000 -9.91143 -2.29977 -42.1749 -5.49848 3.37373 -25.4195 -41.3138 -24.3269 14.3276 TIMING: 42160000 CPU: 33634.3, 0.00968722/step Wall: 33634.3, 0.00968722/step, 21.0966 hours remaining, 3932.792969 MB of memory 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 1925.4844 10381.5586 6895.4777 96.7695 -81764.3878 817.0620 0.0000 0.0000 24479.7874 -37168.2482 311.0923 -61648.0356 -36986.6186 310.1213 280.7015 310.0858 348608.1848 3.7774 2.5966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42160000 WRITING VELOCITIES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42160500 86.3657 296.992 -173.303 296.992 -316.439 272.83 -173.303 272.83 -635.538 GPRESSURE: 42160500 -11.6483 224.423 -442.433 87.2816 -200.939 196.623 -212.209 148.91 -548.535 PRESSAVG: 42160500 59.124 3.12898 -62.5297 3.12898 -97.6298 -92.4169 -62.5297 -92.4169 3.9795 GPRESSAVG: 42160500 58.8216 3.19643 -62.1095 3.594 -95.5291 -91.7086 -64.6119 -91.1983 4.99965 TIMING: 42160500 CPU: 33639.1, 0.00970898/step Wall: 33639.1, 0.00970898/step, 21.1426 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42160500 1923.2804 10437.7095 6847.4084 98.8237 -81359.2938 414.3299 0.0000 0.0000 24322.2845 -37315.4573 309.0908 -61637.7418 -37133.2536 310.2189 -288.5371 -253.7075 350366.9772 -11.5088 -10.5693 LDB: ============= START OF LOAD BALANCING ============== 33645.2 LDB: ============== END OF LOAD BALANCING =============== 33645.2 LDB: =============== DONE WITH MIGRATION ================ 33645.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33645.6 LDB: Largest compute 78 load 0.045311 is 13.7% of average load 0.329624 LDB: Average compute 0.012464 is 3.8% of average load 0.329624 LDB: TIME 33645.6 LOAD: AVG 0.329624 MAX 0.353376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33645.6 LOAD: AVG 0.329624 MAX 0.353376 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33645.6 LOAD: AVG 0.329624 MAX 0.349042 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33645.6 LDB: =============== DONE WITH MIGRATION ================ 33645.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42161000 -38.4116 -168.182 227.802 -168.182 139.927 39.5291 227.802 39.5291 687.855 GPRESSURE: 42161000 95.1701 -258.439 104.47 -225.398 211.22 62.4408 81.8999 40.1169 583.865 PRESSAVG: 42161000 38.4156 19.967 -17.4165 19.967 -15.6152 -5.51686 -17.4165 -5.51686 12.1794 GPRESSAVG: 42161000 36.6536 18.6754 -16.6735 20.8386 -15.02 -5.99054 -14.0957 -6.79686 12.4272 TIMING: 42161000 CPU: 33644, 0.00974346/step Wall: 33644, 0.00974346/step, 21.2164 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42161000 1942.9266 10428.7790 6874.7200 101.7827 -81552.1619 701.5876 0.0000 0.0000 24458.6901 -37043.6760 310.8242 -61502.3661 -36870.1281 309.8796 263.1233 296.7517 348788.6752 11.6600 11.3536 PRESSURE: 42161500 -234.641 33.8506 60.7885 33.8506 40.9956 -9.83937 60.7885 -9.83937 -736.92 GPRESSURE: 42161500 -287.934 -73.2411 25.9208 233.375 55.2107 -19.2074 376.279 155.409 -598.857 PRESSAVG: 42161500 -32.1449 -10.0613 -7.29 -10.0613 53.8956 -9.60896 -7.29 -9.60896 -28.2828 GPRESSAVG: 42161500 -32.665 -10.2747 -6.54229 -9.36808 53.0906 -9.28859 -5.0048 -9.49785 -27.7648 TIMING: 42161500 CPU: 33648.9, 0.00984615/step Wall: 33648.9, 0.00984615/step, 21.4386 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42161500 1949.7108 10468.0742 6866.8494 91.0158 -81056.6417 353.3561 0.0000 0.0000 24415.5357 -36912.0998 310.2758 -61327.6354 -36724.4596 311.0760 -310.1884 -277.1933 350353.3531 -2.1774 -2.4464 PRESSURE: 42162000 -489.813 407.586 328.01 407.586 -371.959 -318.968 328.01 -318.968 -658.027 GPRESSURE: 42162000 -504.378 318.719 282.542 433.461 -277.801 -192.186 234.981 -296.159 -638.822 PRESSAVG: 42162000 -46.4829 32.1013 43.2306 32.1013 40.0852 68.7818 43.2306 68.7818 6.57907 GPRESSAVG: 42162000 -47.436 32.5721 40.8737 33.6006 39.8532 69.0086 41.7574 68.8114 7.88157 TIMING: 42162000 CPU: 33653.8, 0.00974667/step Wall: 33653.8, 0.00974667/step, 21.2207 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42162000 1919.5643 10326.0731 6937.4992 79.5380 -81197.1113 501.9883 0.0000 0.0000 24456.8539 -36975.5943 310.8009 -61432.4483 -36790.2457 310.8496 -506.6000 -473.6669 349971.0525 0.0605 0.0996 PRESSURE: 42162500 154.388 -75.8721 -39.0783 -75.8721 -220.424 85.8292 -39.0783 85.8292 211.243 GPRESSURE: 42162500 66.4642 -87.0231 -54.2916 -91.4265 -79.7438 -69.3248 90.6073 133.932 202.172 PRESSAVG: 42162500 -45.4283 32.4983 85.4513 32.4983 -14.4031 54.1237 85.4513 54.1237 -8.50442 GPRESSAVG: 42162500 -47.3775 34.3905 85.2526 31.1336 -15.0724 53.4592 84.7079 52.8717 -7.98808 TIMING: 42162500 CPU: 33658.7, 0.00973148/step Wall: 33658.7, 0.00973148/step, 21.1862 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42162500 1879.1906 10404.3866 6867.6253 81.5081 -81314.0860 557.1328 0.0000 0.0000 24373.6060 -37150.6367 309.7430 -61524.2427 -36973.3501 310.2482 48.4025 62.9642 350344.9931 -22.7786 -23.4793 LDB: ============= START OF LOAD BALANCING ============== 33660.9 LDB: ============== END OF LOAD BALANCING =============== 33660.9 LDB: =============== DONE WITH MIGRATION ================ 33660.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33661.3 LDB: Largest compute 2465 load 0.044302 is 13.4% of average load 0.330277 LDB: Average compute 0.012431 is 3.8% of average load 0.330277 LDB: TIME 33661.3 LOAD: AVG 0.330277 MAX 0.358461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33661.3 LOAD: AVG 0.330277 MAX 0.358461 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33661.3 LOAD: AVG 0.330277 MAX 0.348772 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33661.3 LDB: =============== DONE WITH MIGRATION ================ 33661.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42163000 99.1925 -140.822 -375.418 -140.822 -679.278 14.6555 -375.418 14.6555 -438.801 GPRESSURE: 42163000 83.4855 15.0774 -367.582 -135.331 -551.527 -23.7108 -424.784 41.9297 -431.982 PRESSAVG: 42163000 37.1631 53.8229 -45.3825 53.8229 -23.8233 30.0366 -45.3825 30.0366 43.7773 GPRESSAVG: 42163000 39.7967 53.3015 -44.9833 52.8461 -22.6511 29.5123 -46.2456 31.867 42.876 TIMING: 42163000 CPU: 33663.5, 0.00966666/step Wall: 33663.5, 0.00966666/step, 21.0438 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42163000 1947.6837 10490.2741 6823.5952 88.4734 -81310.4224 550.1536 0.0000 0.0000 24497.9495 -36912.2929 311.3231 -61410.2424 -36729.8772 310.0886 -339.6288 -300.0077 349635.5500 19.0390 20.0072 PRESSURE: 42163500 41.4241 195.646 -68.3429 195.646 377.71 85.0372 -68.3429 85.0372 295.595 GPRESSURE: 42163500 179.557 166.905 -119.145 149.916 308.377 135.485 -60.8345 199.984 288.982 PRESSAVG: 42163500 49.2449 -1.34945 -11.6852 -1.34945 37.5802 -29.619 -11.6852 -29.619 9.55622 GPRESSAVG: 42163500 47.7416 -2.92958 -10.0652 -1.53371 37.9103 -28.7608 -10.4271 -29.6978 8.98352 TIMING: 42163500 CPU: 33668.3, 0.00958844/step Wall: 33668.3, 0.00958844/step, 20.8722 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42163500 1893.3971 10396.9969 6855.2459 86.3985 -81575.3013 600.1475 0.0000 0.0000 24645.4682 -37097.6472 313.1978 -61743.1155 -36895.0086 311.5010 238.2430 258.9720 348091.0594 32.1271 31.5451 PRESSURE: 42164000 461.666 269.333 -124.118 269.333 55.2275 -291.021 -124.118 -291.021 -287.771 GPRESSURE: 42164000 629.739 278.439 -44.1811 202.617 -12.1044 -198.871 15.4809 -255.005 -354.642 PRESSAVG: 42164000 -31.2253 54.2707 17.1468 54.2707 19.737 28.7854 17.1468 28.7854 -16.5672 GPRESSAVG: 42164000 -30.7225 56.787 16.9154 54.3724 19.4698 30.3919 15.426 29.7024 -16.2369 TIMING: 42164000 CPU: 33673.1, 0.00959507/step Wall: 33673.1, 0.00959507/step, 20.8853 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42164000 1858.9650 10443.2140 6909.1291 94.9691 -81406.2154 643.3968 0.0000 0.0000 24505.9387 -36950.6027 311.4247 -61456.5413 -36778.4647 310.3764 76.3744 87.6641 350314.0002 -9.3518 -9.1632 LDB: ============= START OF LOAD BALANCING ============== 33676.2 LDB: ============== END OF LOAD BALANCING =============== 33676.2 LDB: =============== DONE WITH MIGRATION ================ 33676.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33676.6 LDB: Largest compute 2466 load 0.044594 is 13.4% of average load 0.332679 LDB: Average compute 0.012470 is 3.7% of average load 0.332679 LDB: TIME 33676.6 LOAD: AVG 0.332679 MAX 0.361036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33676.6 LOAD: AVG 0.332679 MAX 0.361036 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33676.6 LOAD: AVG 0.332679 MAX 0.351515 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33676.6 LDB: =============== DONE WITH MIGRATION ================ 33676.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42164500 -190.16 -42.9617 -45.2 -42.9617 181.14 -139.188 -45.2 -139.188 259.841 GPRESSURE: 42164500 -166.554 -4.87975 -167.729 -129.88 338.18 -77.1658 65.9818 -110.902 236.276 PRESSAVG: 42164500 81.3805 33.0049 4.53259 33.0049 -44.0221 -3.86591 4.53259 -3.86591 25.453 GPRESSAVG: 42164500 81.6692 32.2108 2.78844 34.7327 -43.2539 -4.8107 5.30406 -2.80289 26.1042 TIMING: 42164500 CPU: 33677.9, 0.00963377/step Wall: 33677.9, 0.00963377/step, 20.9682 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42164500 1954.5230 10452.8272 6880.9854 91.8439 -81331.5991 563.9199 0.0000 0.0000 24813.6469 -36573.8528 315.3351 -61387.4997 -36398.2269 311.9506 83.6071 135.9675 348879.5738 20.9371 21.5065 PRESSURE: 42165000 360.704 -219.309 -63.2249 -219.309 -138.729 229.203 -63.2249 229.203 123.223 GPRESSURE: 42165000 451.372 -75.2805 45.0923 -422.789 -94.5715 57.6196 42.5594 69.0169 73.3944 PRESSAVG: 42165000 31.2215 47.3948 10.8582 47.3948 -12.9947 -26.0487 10.8582 -26.0487 -29.9737 GPRESSAVG: 42165000 29.8532 48.2259 12.2198 45.3066 -12.3287 -28.2041 9.55812 -26.8511 -29.9426 TIMING: 42165000 CPU: 33682.7, 0.00960688/step Wall: 33682.7, 0.00960688/step, 20.9083 hours remaining, 3932.792969 MB of memory 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 1948.0730 10443.2246 6917.3822 92.4725 -81257.2417 663.3564 0.0000 0.0000 24424.2639 -36768.4691 310.3867 -61192.7330 -36588.5516 312.2013 115.0660 143.3981 350140.4435 -3.9157 -4.1393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42165000 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: 42165500 -455.34 -161.029 -87.5784 -161.029 -136.716 156.079 -87.5784 156.079 -280.498 GPRESSURE: 42165500 -396.034 -276.246 -114.286 -38.3146 -101.539 290.925 -44.7104 167.107 -365.316 PRESSAVG: 42165500 -22.7944 51.9259 -53.8624 51.9259 -18.1073 59.0453 -53.8624 59.0453 14.8943 GPRESSAVG: 42165500 -23.6466 53.4474 -53.918 53.1016 -18.8979 60.2424 -53.6337 58.128 14.0517 TIMING: 42165500 CPU: 33687.5, 0.00962055/step Wall: 33687.5, 0.00962055/step, 20.9367 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42165500 1937.2236 10369.7380 6910.9678 86.1416 -81310.6564 685.4732 0.0000 0.0000 24817.8987 -36503.2133 315.3891 -61321.1121 -36318.4837 312.3376 -290.8510 -287.6296 350285.5226 -8.6691 -9.4976 LDB: ============= START OF LOAD BALANCING ============== 33691.6 LDB: ============== END OF LOAD BALANCING =============== 33691.6 LDB: =============== DONE WITH MIGRATION ================ 33691.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33692 LDB: Largest compute 78 load 0.045520 is 13.8% of average load 0.330151 LDB: Average compute 0.012464 is 3.8% of average load 0.330151 LDB: TIME 33692 LOAD: AVG 0.330151 MAX 0.351773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33692 LOAD: AVG 0.330151 MAX 0.351773 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33692 LOAD: AVG 0.330151 MAX 0.349438 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33692 LDB: =============== DONE WITH MIGRATION ================ 33692 Info: useSync: 1 useProxySync: 0 PRESSURE: 42166000 59.281 61.5706 -67.3745 61.5706 -488.617 -13.5769 -67.3745 -13.5769 -89.3177 GPRESSURE: 42166000 149.209 190.09 -139.347 -70.4809 -434.051 -61.1779 -116.67 -175.493 -101.819 PRESSAVG: 42166000 -8.41943 87.5145 -24.4373 87.5145 24.4334 52.8226 -24.4373 52.8226 16.7916 GPRESSAVG: 42166000 -8.41021 87.0208 -24.3841 86.9181 24.9608 52.0685 -23.8478 51.8322 15.0735 TIMING: 42166000 CPU: 33692.4, 0.00968751/step Wall: 33692.4, 0.00968751/step, 21.0811 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42166000 1865.6726 10392.4600 6918.6419 91.9258 -81367.3579 584.8379 0.0000 0.0000 24658.5707 -36855.2491 313.3643 -61513.8197 -36675.8052 311.7704 -172.8844 -128.8870 349683.6410 10.9352 10.5414 PRESSURE: 42166500 -322.845 -31.8475 -269.127 -31.8475 237.761 57.1276 -269.127 57.1276 411.603 GPRESSURE: 42166500 -235.218 2.75166 -146.458 101.062 267.192 -102.673 -178.928 53.2853 315.506 PRESSAVG: 42166500 -49.8843 30.6453 -64.7016 30.6453 73.9407 14.8673 -64.7016 14.8673 -18.0424 GPRESSAVG: 42166500 -49.3585 32.7322 -65.0397 29.8707 73.198 12.0129 -64.5343 16.9434 -18.2216 TIMING: 42166500 CPU: 33697.2, 0.00970737/step Wall: 33697.2, 0.00970737/step, 21.123 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42166500 1892.4474 10530.9776 6930.9471 87.8877 -81369.9560 596.3870 0.0000 0.0000 24481.8940 -36849.4152 311.1191 -61331.3091 -36668.6637 312.0842 108.8396 115.8270 350482.2136 2.0047 1.8726 PRESSURE: 42167000 -376.306 120.772 -103.42 120.772 -195.569 134.58 -103.42 134.58 -437.569 GPRESSURE: 42167000 -431.141 215.813 -63.0168 72.1817 -202.087 186.83 -145.918 69.0987 -326.087 PRESSAVG: 42167000 -0.578965 -34.6095 -33.3702 -34.6095 63.4139 15.27 -33.3702 15.27 -10.3389 GPRESSAVG: 42167000 -1.99258 -33.0066 -33.0183 -33.9791 63.4841 16.3833 -37.0547 13.8122 -9.21075 TIMING: 42167000 CPU: 33702.1, 0.00973185/step Wall: 33702.1, 0.00973185/step, 21.1749 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42167000 1856.6585 10423.4295 6837.8361 87.6174 -81099.0850 473.0098 0.0000 0.0000 24409.6149 -37010.9187 310.2006 -61420.5336 -36832.2321 310.9194 -336.4811 -319.7714 350738.1215 17.4987 17.4269 LDB: ============= START OF LOAD BALANCING ============== 33707.2 LDB: ============== END OF LOAD BALANCING =============== 33707.2 LDB: =============== DONE WITH MIGRATION ================ 33707.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33707.6 LDB: Largest compute 78 load 0.045005 is 13.6% of average load 0.331032 LDB: Average compute 0.012485 is 3.8% of average load 0.331032 LDB: TIME 33707.6 LOAD: AVG 0.331032 MAX 0.357096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33707.6 LOAD: AVG 0.331032 MAX 0.357096 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33707.6 LOAD: AVG 0.331032 MAX 0.350501 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33707.6 LDB: =============== DONE WITH MIGRATION ================ 33707.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42167500 140.467 19.1645 3.972 19.1645 552.288 -305.581 3.972 -305.581 463.291 GPRESSURE: 42167500 115.524 -75.72 -89.4341 -75.2221 666.625 -201.09 -190.449 -162.001 397.772 PRESSAVG: 42167500 14.4313 -21.4027 -43.4971 -21.4027 25.5051 -54.9444 -43.4971 -54.9444 -4.45019 GPRESSAVG: 42167500 13.0889 -24.2022 -44.5051 -21.4267 26.9587 -55.4801 -43.5971 -55.4901 -4.99096 TIMING: 42167500 CPU: 33707, 0.00973286/step Wall: 33707, 0.00973287/step, 21.1757 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42167500 1855.8254 10459.0717 6937.6185 93.6041 -81873.8345 958.3961 0.0000 0.0000 24320.0854 -37249.2333 309.0628 -61569.3187 -37070.3264 310.1479 385.3487 393.3071 348231.8453 11.8287 11.6856 PRESSURE: 42168000 -300.257 11.7943 101.24 11.7943 -516.958 67.9918 101.24 67.9918 420.343 GPRESSURE: 42168000 -273.263 46.5083 38.1764 -109.073 -434.442 71.0734 -15.8428 -4.40104 320.846 PRESSAVG: 42168000 41.6292 5.58321 -3.40736 5.58321 -9.6263 -5.54271 -3.40736 -5.54271 2.07775 GPRESSAVG: 42168000 40.4776 6.04652 -2.62575 5.45831 -10.4171 -4.72103 -2.85169 -5.16987 3.33162 TIMING: 42168000 CPU: 33711.8, 0.0095942/step Wall: 33711.8, 0.0095942/step, 20.8727 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42168000 1877.6933 10384.3645 6877.5337 90.6988 -81300.4848 579.8468 0.0000 0.0000 24252.0913 -37238.2564 308.1987 -61490.3477 -37056.5687 309.3389 -132.2908 -128.9529 349811.7221 11.3602 11.1307 PRESSURE: 42168500 -389.625 -300.383 248.527 -300.383 122.34 -188.995 248.527 -188.995 -273.684 GPRESSURE: 42168500 -302.808 -64.7397 333.17 -141.83 95.5456 -195.651 127.189 -194.715 -314.078 PRESSAVG: 42168500 15.2121 38.1712 40.1961 38.1712 24.6585 -10.5371 40.1961 -10.5371 5.12187 GPRESSAVG: 42168500 17.0925 38.5273 41.794 39.5747 24.3976 -9.21837 38.5324 -10.6496 3.9523 TIMING: 42168500 CPU: 33716.6, 0.0096341/step Wall: 33716.6, 0.0096341/step, 20.9582 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42168500 1906.9324 10443.8387 6878.8638 96.0832 -81305.6531 474.6132 0.0000 0.0000 24322.7688 -37182.5529 309.0969 -61505.3217 -37019.0034 309.9540 -180.3233 -173.7802 350390.9455 14.9975 15.1475 LDB: ============= START OF LOAD BALANCING ============== 33722.6 LDB: ============== END OF LOAD BALANCING =============== 33722.6 LDB: =============== DONE WITH MIGRATION ================ 33722.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33723 LDB: Largest compute 2561 load 0.042980 is 13.0% of average load 0.330421 LDB: Average compute 0.012462 is 3.8% of average load 0.330421 LDB: TIME 33723 LOAD: AVG 0.330421 MAX 0.354507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33723 LOAD: AVG 0.330421 MAX 0.354507 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33723 LOAD: AVG 0.330421 MAX 0.347944 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33723 LDB: =============== DONE WITH MIGRATION ================ 33723 Info: useSync: 1 useProxySync: 0 PRESSURE: 42169000 77.6526 20.8022 250.855 20.8022 -194.774 -279.926 250.855 -279.926 -113.27 GPRESSURE: 42169000 -18.3443 41.8121 130.938 -117.931 -112.588 -329.231 253.319 -175.017 -11.2485 PRESSAVG: 42169000 19.0249 -7.8728 -33.6335 -7.8728 27.9062 -54.3741 -33.6335 -54.3741 2.42468 GPRESSAVG: 42169000 17.8134 -8.47697 -34.8546 -7.47249 26.6876 -53.4034 -33.4844 -53.1873 3.60563 TIMING: 42169000 CPU: 33721.4, 0.00969953/step Wall: 33721.4, 0.00969953/step, 21.0992 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42169000 1908.3253 10408.0533 6870.2461 81.4192 -81241.8733 549.1008 0.0000 0.0000 24297.7458 -37126.9828 308.7789 -61424.7287 -36949.4581 309.8735 -76.7970 -47.3937 350191.5488 16.4519 16.0356 PRESSURE: 42169500 59.2907 -203.126 46.0312 -203.126 -72.6472 11.0748 46.0312 11.0748 -78.8245 GPRESSURE: 42169500 203.288 -262.929 -15.9508 -166.856 -212.987 33.2433 23.0993 -38.1835 -22.4644 PRESSAVG: 42169500 14.6632 -47.974 11.9283 -47.974 -10.0568 23.1412 11.9283 23.1412 -11.9222 GPRESSAVG: 42169500 13.2119 -47.6303 10.4038 -49.3471 -8.15465 25.0437 12.5312 21.6485 -11.6333 TIMING: 42169500 CPU: 33726.2, 0.00962816/step Wall: 33726.2, 0.00962816/step, 20.9426 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42169500 1893.6207 10479.4394 6920.6144 80.2029 -81516.3326 693.9618 0.0000 0.0000 24244.0969 -37204.3964 308.0971 -61448.4933 -37034.9055 309.4276 -30.7270 -10.7209 351085.4991 -2.4386 -2.1920 WRITING COORDINATES TO DCD FILE AT STEP 42170000 WRITING COORDINATES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42170000 312.997 106.346 85.2954 106.346 142.274 -351.208 85.2954 -351.208 19.0292 GPRESSURE: 42170000 327.262 90.2143 22.8653 216.642 94.916 -167.382 50.655 -350.386 116.677 PRESSAVG: 42170000 -14.2993 3.24235 97.526 3.24235 -11.439 -5.80835 97.526 -5.80835 -27.0169 GPRESSAVG: 42170000 -14.1925 5.02548 97.1905 4.42425 -11.8322 -7.81587 94.2826 -5.35775 -26.3251 TIMING: 42170000 CPU: 33731.1, 0.009696/step Wall: 33731.1, 0.009696/step, 21.0888 hours remaining, 3932.792969 MB of memory 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 1881.4734 10513.0834 6903.1082 78.2234 -81653.9264 706.9201 0.0000 0.0000 24310.3557 -37260.7623 308.9392 -61571.1180 -37084.1502 309.7957 158.0999 179.6181 350324.0838 -17.5851 -17.4500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42170000 WRITING VELOCITIES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42170500 -79.3662 468.629 163.842 468.629 -319.758 111.89 163.842 111.89 -203.295 GPRESSURE: 42170500 -99.6083 346.137 32.6288 389.362 -152.993 127.366 243.385 199.712 -270.209 PRESSAVG: 42170500 19.6584 4.67003 55.6357 4.67003 9.8697 -26.9829 55.6357 -26.9829 15.1015 GPRESSAVG: 42170500 17.9331 4.5044 55.6484 5.47505 10.4552 -27.389 55.3422 -26.9878 13.065 TIMING: 42170500 CPU: 33735.9, 0.00972306/step Wall: 33735.9, 0.00972306/step, 21.1463 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42170500 1901.8302 10399.9937 6909.5009 94.5321 -81383.8661 585.2184 0.0000 0.0000 24347.3119 -37145.4789 309.4088 -61492.7908 -36970.5165 308.7020 -200.8067 -174.2700 350612.6945 14.8765 13.8178 LDB: ============= START OF LOAD BALANCING ============== 33738.1 LDB: ============== END OF LOAD BALANCING =============== 33738.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33738.1 LDB: ============= START OF LOAD BALANCING ============== 33738.5 LDB: Largest compute 2561 load 0.045530 is 13.9% of average load 0.328492 LDB: Average compute 0.012420 is 3.8% of average load 0.328492 LDB: TIME 33738.5 LOAD: AVG 0.328492 MAX 0.355727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33738.5 LOAD: AVG 0.328492 MAX 0.355727 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33738.5 LOAD: AVG 0.328492 MAX 0.347874 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33738.5 LDB: =============== DONE WITH MIGRATION ================ 33738.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42171000 -247.997 170.556 130.748 170.556 255.781 -271.909 130.748 -271.909 -232.174 GPRESSURE: 42171000 -180.946 280.069 324.067 181.02 233.25 -24.2614 296.125 -370.835 -187.493 PRESSAVG: 42171000 -18.5726 -11.4858 64.1645 -11.4858 16.8631 31.0316 64.1645 31.0316 28.693 GPRESSAVG: 42171000 -21.1807 -10.6246 65.2805 -14.3879 16.4444 34.3974 65.0551 30.2997 27.4699 TIMING: 42171000 CPU: 33740.8, 0.00967645/step Wall: 33740.8, 0.00967645/step, 21.0436 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42171000 1919.5317 10612.4125 6876.6880 75.2277 -81436.8210 647.7623 0.0000 0.0000 24470.2983 -36834.9006 310.9717 -61305.1989 -36656.8646 310.8570 -74.7967 -45.0629 350342.8350 8.9945 7.5778 PRESSURE: 42171500 183.234 103.553 -157.516 103.553 -177.33 -115.09 -157.516 -115.09 182.804 GPRESSURE: 42171500 221.82 159.696 65.5497 -165.935 -106.951 -194.662 -154.026 -134.536 113.253 PRESSAVG: 42171500 -21.6611 -18.212 42.1212 -18.212 9.29935 36.0323 42.1212 36.0323 10.7059 GPRESSAVG: 42171500 -23.0575 -19.9482 42.0513 -15.2862 7.86239 35.7743 41.3592 35.0147 11.4205 TIMING: 42171500 CPU: 33745.6, 0.00961756/step Wall: 33745.6, 0.00961756/step, 20.9142 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42171500 1985.3669 10502.4368 6888.1791 82.3739 -81591.2556 719.9382 0.0000 0.0000 24525.7344 -36887.2263 311.6762 -61412.9608 -36711.2048 311.2823 62.9029 76.0406 350440.1131 -0.5520 -1.2582 PRESSURE: 42172000 638.98 34.6843 263.77 34.6843 298.76 -99.3502 263.77 -99.3502 291.851 GPRESSURE: 42172000 594.187 100.228 397.739 112.117 330.471 -87.8407 502.371 -0.117829 369.006 PRESSAVG: 42172000 -103.505 -5.1649 30.0168 -5.1649 128.149 -17.3929 30.0168 -17.3929 -3.07365 GPRESSAVG: 42172000 -103.801 -5.01042 30.6843 -4.21384 129.726 -19.5094 29.8883 -14.8175 -5.10749 TIMING: 42172000 CPU: 33750.4, 0.00961502/step Wall: 33750.4, 0.00961502/step, 20.9073 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42172000 1936.6706 10426.1316 6906.8451 74.9008 -81517.1981 887.8538 0.0000 0.0000 24448.8994 -36835.8968 310.6998 -61284.7962 -36654.3733 312.1625 409.8634 431.2214 350586.9071 7.1899 6.9390 LDB: ============= START OF LOAD BALANCING ============== 33753.6 LDB: ============== END OF LOAD BALANCING =============== 33753.6 LDB: =============== DONE WITH MIGRATION ================ 33753.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33753.9 LDB: Largest compute 2466 load 0.043294 is 13.1% of average load 0.330122 LDB: Average compute 0.012414 is 3.8% of average load 0.330122 LDB: TIME 33753.9 LOAD: AVG 0.330122 MAX 0.353986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33754 LOAD: AVG 0.330122 MAX 0.353986 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33754 LOAD: AVG 0.330122 MAX 0.349095 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33754 LDB: =============== DONE WITH MIGRATION ================ 33754 Info: useSync: 1 useProxySync: 0 PRESSURE: 42172500 58.4888 60.7129 51.6803 60.7129 125.992 126.262 51.6803 126.262 -84.6681 GPRESSURE: 42172500 40.3045 15.6477 13.9125 -168.501 179.246 227.168 87.3961 76.0811 14.6417 PRESSAVG: 42172500 19.2645 51.8419 49.3693 51.8419 43.0402 -35.0621 49.3693 -35.0621 10.5848 GPRESSAVG: 42172500 21.4431 51.4913 50.1298 51.8779 42.7485 -33.0999 47.8605 -34.5233 10.4209 TIMING: 42172500 CPU: 33755.2, 0.00967421/step Wall: 33755.2, 0.00967421/step, 21.0347 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42172500 1922.9670 10459.9835 6845.2657 97.7169 -81422.3630 605.7587 0.0000 0.0000 24381.1153 -37109.5559 309.8384 -61490.6712 -36922.1901 311.1372 33.2710 78.0642 349337.6368 24.2965 24.8708 PRESSURE: 42173000 158.01 68.3477 -191.889 68.3477 -561.257 103.418 -191.889 103.418 -684.78 GPRESSURE: 42173000 10.6567 92.5536 -182.252 63.4775 -451.578 -53.7263 -79.5667 51.7881 -545.58 PRESSAVG: 42173000 6.21879 44.086 10.1679 44.086 -19.4451 -2.34794 10.1679 -2.34794 5.13837 GPRESSAVG: 42173000 8.84239 45.1665 9.30438 43.166 -20.5617 -1.34124 9.98716 -3.02497 4.81779 TIMING: 42173000 CPU: 33760.1, 0.00972022/step Wall: 33760.1, 0.00972022/step, 21.1334 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42173000 1998.3494 10555.6528 6903.0515 80.5030 -81458.2031 690.0704 0.0000 0.0000 24192.1912 -37038.3850 307.4375 -61230.5761 -36854.6830 310.7173 -362.6758 -328.8339 349640.0417 -2.6960 -2.3005 PRESSURE: 42173500 -234.028 19.015 176.949 19.015 -148.511 132.3 176.949 132.3 -256.403 GPRESSURE: 42173500 -203.178 162.968 231.151 58.0661 -143.274 147.897 325.312 45.4846 -242.543 PRESSAVG: 42173500 15.4797 -3.66999 -5.01502 -3.66999 39.7419 46.757 -5.01502 46.757 -8.66593 GPRESSAVG: 42173500 16.251 -3.25379 -5.57395 -0.654933 41.549 49.0339 -3.45605 45.204 -9.24372 TIMING: 42173500 CPU: 33764.9, 0.00960985/step Wall: 33764.9, 0.00960985/step, 20.8921 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42173500 1982.1977 10332.4300 6932.0505 80.4683 -81327.7250 632.6088 0.0000 0.0000 24538.2272 -36829.7424 311.8350 -61367.9696 -36656.6420 310.6172 -212.9809 -196.3316 351182.5886 15.5186 16.1854 LDB: ============= START OF LOAD BALANCING ============== 33769 LDB: ============== END OF LOAD BALANCING =============== 33769 LDB: =============== DONE WITH MIGRATION ================ 33769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33769.4 LDB: Largest compute 2465 load 0.043833 is 13.2% of average load 0.330942 LDB: Average compute 0.012454 is 3.8% of average load 0.330942 LDB: TIME 33769.4 LOAD: AVG 0.330942 MAX 0.361362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33769.4 LOAD: AVG 0.330942 MAX 0.361362 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33769.4 LOAD: AVG 0.330942 MAX 0.349989 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33769.4 LDB: =============== DONE WITH MIGRATION ================ 33769.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42174000 -13.5793 -160.122 25.2691 -160.122 259.403 304.321 25.2691 304.321 -120.993 GPRESSURE: 42174000 83.5316 -145.494 74.8336 -300.066 206.96 287.189 29.7061 145.13 -101.009 PRESSAVG: 42174000 -23.6829 56.0054 41.6872 56.0054 -16.2471 -19.7353 41.6872 -19.7353 1.37663 GPRESSAVG: 42174000 -24.1168 56.1259 41.3117 54.1964 -16.2936 -19.6841 40.7674 -20.0412 -0.192034 TIMING: 42174000 CPU: 33769.8, 0.00969433/step Wall: 33769.8, 0.00969433/step, 21.0744 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42174000 1865.6638 10389.5827 6908.3007 86.0103 -81332.3132 546.3126 0.0000 0.0000 24258.3247 -37278.1184 308.2779 -61536.4431 -37096.7011 310.0459 41.6101 63.1608 350108.2293 -12.8511 -13.5341 PRESSURE: 42174500 232.266 -189.076 149.693 -189.076 132.205 182.427 149.693 182.427 -13.3614 GPRESSURE: 42174500 373.492 -187.377 78.7177 -157.907 -37.5821 158.914 198.282 6.29106 83.7403 PRESSAVG: 42174500 -3.68002 26.5702 66.2532 26.5702 -2.26288 -7.27364 66.2532 -7.27364 -13.5872 GPRESSAVG: 42174500 -4.07373 23.652 67.4101 26.1515 -2.83501 -6.06648 66.5018 -6.21206 -11.5507 TIMING: 42174500 CPU: 33774.6, 0.00972506/step Wall: 33774.6, 0.00972506/step, 21.1398 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42174500 1877.2103 10371.6167 6896.1389 84.7972 -81688.6684 739.4911 0.0000 0.0000 24311.7618 -37407.6524 308.9570 -61719.4142 -37231.5177 308.7501 117.0367 139.8833 349193.2381 -6.5100 -6.1531 PRESSURE: 42175000 -40.3136 69.0871 -280.193 69.0871 -583.902 -128.832 -280.193 -128.832 -297.239 GPRESSURE: 42175000 -160.897 126.195 -284.074 46.5322 -467.794 -115.599 -151.072 -99.185 -264.672 PRESSAVG: 42175000 30.5091 11.8529 -14.1901 11.8529 24.6497 56.2996 -14.1901 56.2996 -12.1235 GPRESSAVG: 42175000 29.9248 12.3071 -14.8111 11.5558 24.6845 55.5596 -14.7178 58.6613 -13.3001 TIMING: 42175000 CPU: 33779.4, 0.00965353/step Wall: 33779.4, 0.00965353/step, 20.983 hours remaining, 3932.792969 MB of memory 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 1915.1565 10513.6194 6852.8852 83.6566 -81475.5946 491.0213 0.0000 0.0000 24329.6323 -37289.6233 309.1841 -61619.2556 -37111.0980 309.3345 -307.1515 -297.7873 350211.8100 14.3451 13.7697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42175000 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 LDB: ============= START OF LOAD BALANCING ============== 33784.5 LDB: ============== END OF LOAD BALANCING =============== 33784.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33784.5 LDB: ============= START OF LOAD BALANCING ============== 33784.9 LDB: Largest compute 112 load 0.042455 is 12.9% of average load 0.330227 LDB: Average compute 0.012439 is 3.8% of average load 0.330227 LDB: TIME 33784.9 LOAD: AVG 0.330227 MAX 0.353484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33784.9 LOAD: AVG 0.330227 MAX 0.353484 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33784.9 LOAD: AVG 0.330227 MAX 0.348987 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33784.9 LDB: =============== DONE WITH MIGRATION ================ 33784.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42175500 124.988 61.9698 134.343 61.9698 -55.5673 242.385 134.343 242.385 -357.282 GPRESSURE: 42175500 83.3316 39.4785 97.0004 103.801 -54.1348 178.208 219.037 216.574 -283.092 PRESSAVG: 42175500 -21.0363 15.852 -37.902 15.852 -58.0479 26.4699 -37.902 26.4699 1.28579 GPRESSAVG: 42175500 -20.2021 17.1822 -37.022 15.9979 -57.5983 27.4205 -38.7359 26.9336 -1.03187 TIMING: 42175500 CPU: 33784.3, 0.00963521/step Wall: 33784.3, 0.00963521/step, 20.9419 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42175500 1950.7150 10378.0206 6897.1603 97.9100 -81378.5190 611.7064 0.0000 0.0000 24132.3437 -37310.6631 306.6770 -61443.0068 -37129.9891 308.5655 -95.9538 -84.6318 352361.6434 -25.9328 -26.2774 PRESSURE: 42176000 -312.392 -137.488 76.6233 -137.488 -84.3828 269.49 76.6233 269.49 -141.637 GPRESSURE: 42176000 -338.314 58.1102 193.231 79.5247 -121.979 401.979 -79.8862 249.539 -33.3448 PRESSAVG: 42176000 19.6071 13.8165 11.3374 13.8165 -26.021 22.5202 11.3374 22.5202 21.4636 GPRESSAVG: 42176000 20.799 16.8149 11.602 12.7026 -26.3436 20.3528 12.5201 21.6092 22.8461 TIMING: 42176000 CPU: 33789.1, 0.00962703/step Wall: 33789.1, 0.00962703/step, 20.9227 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42176000 1945.8953 10414.5110 6824.6387 102.7663 -81496.6064 629.8334 0.0000 0.0000 24186.5277 -37392.4340 307.3655 -61578.9617 -37219.5000 308.3910 -179.4705 -164.5462 350489.5580 5.0166 5.7672 PRESSURE: 42176500 -34.9592 -220.297 57.0111 -220.297 145.002 -8.55183 57.0111 -8.55183 -51.4153 GPRESSURE: 42176500 13.6795 -150.905 177.565 -256.985 52.2526 -162.669 54.6371 -195.438 91.6581 PRESSAVG: 42176500 -40.7084 3.93014 8.19651 3.93014 28.7887 57.049 8.19651 57.049 -3.92402 GPRESSAVG: 42176500 -42.2111 3.05542 7.2848 3.76364 28.6304 58.6819 8.4849 57.9085 -4.54727 TIMING: 42176500 CPU: 33793.9, 0.00966759/step Wall: 33793.9, 0.00966759/step, 21.0095 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42176500 1881.0009 10496.4496 6899.9162 94.9890 -81515.1763 649.2353 0.0000 0.0000 24101.0464 -37392.5389 306.2792 -61493.5854 -37221.1940 308.7938 19.5425 52.5301 349115.8793 -5.2813 -6.0427 LDB: ============= START OF LOAD BALANCING ============== 33800 LDB: ============== END OF LOAD BALANCING =============== 33800 LDB: =============== DONE WITH MIGRATION ================ 33800 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33800.4 LDB: Largest compute 2570 load 0.043839 is 13.3% of average load 0.329772 LDB: Average compute 0.012453 is 3.8% of average load 0.329772 LDB: TIME 33800.4 LOAD: AVG 0.329772 MAX 0.353188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33800.4 LOAD: AVG 0.329772 MAX 0.353188 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33800.4 LOAD: AVG 0.329772 MAX 0.349383 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33800.4 LDB: =============== DONE WITH MIGRATION ================ 33800.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42177000 147.845 4.79907 -365.063 4.79907 -120.914 -37.2115 -365.063 -37.2115 -99.4024 GPRESSURE: 42177000 151.616 59.8813 -397.329 -34.2335 -53.4148 38.4879 -372.718 -143.156 -85.559 PRESSAVG: 42177000 20.77 32.3962 -39.0337 32.3962 -21.6667 14.7739 -39.0337 14.7739 -14.4709 GPRESSAVG: 42177000 24.2052 32.7774 -38.8848 30.405 -23.4285 13.8236 -38.298 14.6863 -15.3832 TIMING: 42177000 CPU: 33798.8, 0.00973486/step Wall: 33798.8, 0.00973486/step, 21.1544 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42177000 1921.1096 10365.2020 6871.3891 89.6262 -81540.0481 624.5035 0.0000 0.0000 24336.5281 -37331.6896 309.2718 -61668.2178 -37154.6955 308.6867 -24.1569 4.2142 349365.9894 -5.1225 -4.8688 PRESSURE: 42177500 -551.292 174.724 122.689 174.724 207.102 448.57 122.689 448.57 30.3142 GPRESSURE: 42177500 -647.285 294.458 7.15528 254.486 180.912 364.778 48.8867 467.303 216.717 PRESSAVG: 42177500 -7.00493 -79.1633 -23.0179 -79.1633 26.7383 12.3914 -23.0179 12.3914 4.26256 GPRESSAVG: 42177500 -6.17284 -77.8419 -24.0799 -79.0688 28.0842 11.2973 -22.5464 14.578 4.62036 TIMING: 42177500 CPU: 33803.6, 0.00961405/step Wall: 33803.6, 0.00961405/step, 20.8905 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42177500 1920.6745 10422.3522 6913.5317 86.7243 -81712.7308 676.1964 0.0000 0.0000 24360.5697 -37332.6820 309.5773 -61693.2517 -37158.2578 308.6506 -104.6254 -83.2185 349815.3700 7.9987 8.8439 PRESSURE: 42178000 -186.013 -65.3155 -378.765 -65.3155 -379.34 -490.3 -378.765 -490.3 175.515 GPRESSURE: 42178000 -148.671 -229.311 -353.122 109.002 -310.748 -367.982 -307.085 -467.129 93.8262 PRESSAVG: 42178000 5.52691 22.5366 -45.7434 22.5366 26.1133 -1.06425 -45.7434 -1.06425 -27.6612 GPRESSAVG: 42178000 5.54419 20.825 -44.2049 22.3221 27.482 0.497 -46.0974 -2.29324 -26.454 TIMING: 42178000 CPU: 33808.4, 0.00967377/step Wall: 33808.4, 0.00967377/step, 21.0189 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42178000 1891.2565 10509.0193 6881.5073 89.2798 -81302.9792 642.1409 0.0000 0.0000 24387.6712 -36902.1041 309.9217 -61289.7754 -36724.4063 309.4912 -129.9461 -121.8641 350079.7639 1.3264 2.1907 PRESSURE: 42178500 -726.595 33.6267 146.453 33.6267 351.003 270.897 146.453 270.897 344.891 GPRESSURE: 42178500 -595.144 -172.574 21.6973 -4.88346 392.436 178.798 -51.9313 350.232 268.251 PRESSAVG: 42178500 -62.9928 14.5304 -21.722 14.5304 43.509 -24.1802 -21.722 -24.1802 9.9588 GPRESSAVG: 42178500 -63.1064 14.7362 -24.1657 13.9243 41.5723 -24.5011 -21.5477 -23.9722 9.03184 TIMING: 42178500 CPU: 33813.2, 0.00959718/step Wall: 33813.2, 0.00959719/step, 20.8512 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42178500 1875.8160 10403.1116 6830.9917 95.8799 -81701.1870 814.8040 0.0000 0.0000 24311.1383 -37369.4454 308.9491 -61680.5837 -37192.0807 309.6357 -10.2340 21.8474 348725.4269 -3.1750 -4.1674 LDB: ============= START OF LOAD BALANCING ============== 33815.4 LDB: ============== END OF LOAD BALANCING =============== 33815.4 LDB: =============== DONE WITH MIGRATION ================ 33815.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33815.8 LDB: Largest compute 2570 load 0.042563 is 12.9% of average load 0.329616 LDB: Average compute 0.012471 is 3.8% of average load 0.329616 LDB: TIME 33815.8 LOAD: AVG 0.329616 MAX 0.347994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33815.8 LOAD: AVG 0.329616 MAX 0.347994 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33815.8 LOAD: AVG 0.329616 MAX 0.347994 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33815.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33815.8 PRESSURE: 42179000 -79.4687 -106.287 -243.882 -106.287 459.953 34.0763 -243.882 34.0763 -181.294 GPRESSURE: 42179000 75.9854 51.4594 -132.407 -39.8956 385.149 114.92 7.04004 15.2522 -246.968 PRESSAVG: 42179000 -73.4239 13.1399 -25.514 13.1399 76.6339 12.5077 -25.514 12.5077 -12.75 GPRESSAVG: 42179000 -73.1698 10.8795 -23.3486 14.2402 76.6766 13.643 -25.8241 12.7041 -11.8612 TIMING: 42179000 CPU: 33818, 0.00964128/step Wall: 33818, 0.00964128/step, 20.9457 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42179000 1905.2402 10305.3953 6845.2973 85.4964 -81537.6048 738.7524 0.0000 0.0000 24247.0304 -37410.3928 308.1344 -61657.4232 -37227.1518 309.2328 66.3967 71.3885 350093.4688 -3.1800 -2.7848 PRESSURE: 42179500 6.93366 252.863 133.227 252.863 17.3937 9.24788 133.227 9.24788 90.9448 GPRESSURE: 42179500 36.4691 69.625 74.139 202.983 -27.2308 -16.1709 26.7822 134.59 71.4792 PRESSAVG: 42179500 15.695 18.7104 29.392 18.7104 15.4529 24.1541 29.392 24.1541 15.3166 GPRESSAVG: 42179500 15.9469 16.2173 26.241 17.2258 14.794 22.8292 29.0941 23.0319 15.9324 TIMING: 42179500 CPU: 33822.9, 0.0096625/step Wall: 33822.9, 0.0096625/step, 20.9904 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42179500 1874.6653 10464.6910 6914.1384 84.4794 -81377.0035 550.1108 0.0000 0.0000 24361.9325 -37126.9861 309.5946 -61488.9186 -36946.5297 309.1077 38.4240 26.9058 350578.7104 15.4881 15.5578 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 -304.286 62.8611 10.006 62.8611 -210.672 -296.347 10.006 -296.347 -291.557 GPRESSURE: 42180000 -256.869 176.903 96.6359 -116.499 -93.7684 -455.348 -273.408 -463.304 -336.54 PRESSAVG: 42180000 1.68787 45.1774 -42.7274 45.1774 -6.94067 -23.2824 -42.7274 -23.2824 10.0747 GPRESSAVG: 42180000 2.03122 47.7472 -43.0127 44.2082 -5.94371 -22.1967 -41.6722 -23.8691 7.34163 TIMING: 42180000 CPU: 33827.7, 0.00972335/step Wall: 33827.7, 0.00972335/step, 21.1213 hours remaining, 3932.792969 MB of memory 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 1950.1062 10399.2136 6857.2911 99.5981 -81577.4680 615.9599 0.0000 0.0000 24529.9892 -37125.3100 311.7303 -61655.2992 -36946.3382 310.3181 -268.8384 -229.0591 350145.6173 1.6073 1.1430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42180000 LDB: ============= START OF LOAD BALANCING ============== 33831 LDB: ============== END OF LOAD BALANCING =============== 33831 LDB: =============== DONE WITH MIGRATION ================ 33831 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33831.4 LDB: Largest compute 113 load 0.046102 is 13.9% of average load 0.330779 LDB: Average compute 0.012452 is 3.8% of average load 0.330779 LDB: TIME 33831.4 LOAD: AVG 0.330779 MAX 0.355827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33831.4 LOAD: AVG 0.330779 MAX 0.355827 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33831.4 LOAD: AVG 0.330779 MAX 0.350299 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33831.4 LDB: =============== DONE WITH MIGRATION ================ 33831.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42180500 6.7606 -89.6062 107.119 -89.6062 493.506 -27.6971 107.119 -27.6971 -57.3763 GPRESSURE: 42180500 -105.838 137.695 45.6717 -63.1021 566.874 34.8657 -103.178 -45.0757 36.9896 PRESSAVG: 42180500 -24.276 22.4857 50.2826 22.4857 -57.9793 -50.3228 50.2826 -50.3228 10.397 GPRESSAVG: 42180500 -26.3339 22.2376 50.1089 23.3493 -58.2821 -52.6217 51.6685 -47.8635 10.4932 TIMING: 42180500 CPU: 33832.7, 0.00989181/step Wall: 33832.7, 0.00989181/step, 21.4858 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42180500 1914.1167 10420.2898 6791.7902 78.4185 -81236.7373 608.6541 0.0000 0.0000 24426.4378 -36997.0301 310.4144 -61423.4679 -36815.5091 310.2375 147.6302 166.0087 349856.8402 -23.9528 -24.7076 PRESSURE: 42181000 190.981 36.2738 157.074 36.2738 -53.7145 -327.319 157.074 -327.319 -87.1622 GPRESSURE: 42181000 278.228 -114.859 260.365 42.4692 -9.80751 -188.004 71.4995 -110.952 -136.292 PRESSAVG: 42181000 40.2035 20.6615 -31.1755 20.6615 20.1622 -3.5819 -31.1755 -3.5819 -3.39761 GPRESSAVG: 42181000 40.8203 21.2996 -30.2953 20.1804 18.4115 -2.55443 -32.9994 -2.61196 -4.64948 TIMING: 42181000 CPU: 33837.5, 0.00974455/step Wall: 33837.5, 0.00974455/step, 21.1646 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42181000 1950.2054 10417.2900 6857.6011 88.9585 -81318.8072 537.1407 0.0000 0.0000 24496.2595 -36971.3519 311.3017 -61467.6114 -36791.9645 310.8645 16.7015 44.0431 349097.4385 18.9894 18.1941 PRESSURE: 42181500 191.339 -73.2391 -35.5547 -73.2391 -72.432 129.322 -35.5547 129.322 -786.717 GPRESSURE: 42181500 99.0048 91.7802 -167.025 72.295 -4.18575 204.588 74.4062 -59.9423 -671.892 PRESSAVG: 42181500 59.5661 10.5994 -16.3543 10.5994 -23.6441 -9.91137 -16.3543 -9.91137 -13.8823 GPRESSAVG: 42181500 61.4036 11.855 -16.4389 11.5425 -24.7035 -10.9 -15.1448 -13.5201 -13.3467 TIMING: 42181500 CPU: 33842.4, 0.00970167/step Wall: 33842.4, 0.00970167/step, 21.0701 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42181500 1940.4135 10530.0623 6902.9090 87.4696 -81896.1862 880.8453 0.0000 0.0000 24292.9375 -37261.5490 308.7178 -61554.4866 -37087.3154 310.0475 -222.6035 -192.3575 350582.6724 7.3466 7.7845 LDB: ============= START OF LOAD BALANCING ============== 33846.5 LDB: ============== END OF LOAD BALANCING =============== 33846.5 LDB: =============== DONE WITH MIGRATION ================ 33846.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33846.9 LDB: Largest compute 113 load 0.042352 is 12.8% of average load 0.330308 LDB: Average compute 0.012458 is 3.8% of average load 0.330308 LDB: TIME 33846.9 LOAD: AVG 0.330308 MAX 0.35471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33846.9 LOAD: AVG 0.330308 MAX 0.35471 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33846.9 LOAD: AVG 0.330308 MAX 0.349395 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33847 LDB: =============== DONE WITH MIGRATION ================ 33847 Info: useSync: 1 useProxySync: 0 PRESSURE: 42182000 413.872 -84.6329 188.645 -84.6329 799.607 328.571 188.645 328.571 1016.67 GPRESSURE: 42182000 361.414 -304.533 323.61 -110.762 814.879 419.665 311.012 90.7076 1127.78 PRESSAVG: 42182000 -32.8736 7.4412 -28.7804 7.4412 -9.11346 -50.579 -28.7804 -50.579 -10.5365 GPRESSAVG: 42182000 -32.4251 5.51589 -30.2598 5.88073 -8.9428 -51.5156 -28.1992 -49.0128 -11.8297 TIMING: 42182000 CPU: 33847.3, 0.00978367/step Wall: 33847.3, 0.00978367/step, 21.2469 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42182000 1880.1614 10381.9693 6874.5637 94.2779 -81638.8701 803.9219 0.0000 0.0000 24508.5730 -37095.4029 311.4581 -61603.9759 -36909.9354 309.8252 743.3835 768.0234 350476.9324 -17.5079 -17.7325 PRESSURE: 42182500 -278.608 277.163 102.056 277.163 -108.797 39.4339 102.056 39.4339 -410.124 GPRESSURE: 42182500 -116.742 305.494 75.5779 211.052 -170.17 77.2267 116.112 -48.3728 -414.609 PRESSAVG: 42182500 -104.378 14.6414 -19.9868 14.6414 53.9045 -9.73484 -19.9868 -9.73484 -8.40513 GPRESSAVG: 42182500 -102.888 16.5368 -19.4851 15.421 54.719 -9.23405 -20.3523 -7.88066 -9.92558 TIMING: 42182500 CPU: 33852.1, 0.00963968/step Wall: 33852.1, 0.00963968/step, 20.9328 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42182500 1988.0945 10397.0289 6918.9102 92.9714 -81366.3004 468.6184 0.0000 0.0000 24457.4248 -37043.2524 310.8081 -61500.6771 -36868.9664 310.1362 -265.8428 -233.8405 350988.8252 -19.6263 -19.3650 PRESSURE: 42183000 368.839 188.62 11.167 188.62 440.274 -248.79 11.167 -248.79 43.6554 GPRESSURE: 42183000 515.633 175.98 74.0695 129.839 325.276 -234.02 -7.68218 -143.135 33.6596 PRESSAVG: 42183000 -24.1629 -9.74597 -52.8795 -9.74597 21.1688 -39.2381 -52.8795 -39.2381 8.68185 GPRESSAVG: 42183000 -23.2676 -9.99793 -52.6237 -7.89791 21.6487 -38.9451 -54.6939 -41.8612 8.61213 TIMING: 42183000 CPU: 33856.9, 0.00960487/step Wall: 33856.9, 0.00960487/step, 20.8559 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42183000 1920.3133 10416.8763 6882.4773 89.7341 -81592.6323 826.0851 0.0000 0.0000 24462.0820 -36995.0641 310.8673 -61457.1461 -36809.6442 310.2963 284.2563 291.5231 349813.6955 1.8959 2.3311 LDB: ============= START OF LOAD BALANCING ============== 33862 LDB: ============== END OF LOAD BALANCING =============== 33862 LDB: =============== DONE WITH MIGRATION ================ 33862 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33862.4 LDB: Largest compute 113 load 0.046065 is 14.0% of average load 0.329613 LDB: Average compute 0.012456 is 3.8% of average load 0.329613 LDB: TIME 33862.4 LOAD: AVG 0.329613 MAX 0.357835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33862.4 LOAD: AVG 0.329613 MAX 0.357835 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33862.4 LOAD: AVG 0.329613 MAX 0.348407 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33862.4 LDB: =============== DONE WITH MIGRATION ================ 33862.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42183500 -289.417 -376.011 -223.737 -376.011 -96.0226 146.764 -223.737 146.764 -369.795 GPRESSURE: 42183500 -307.61 -118.94 -198.386 -253.153 -63.2792 244.575 -163.949 179.11 -295.46 PRESSAVG: 42183500 11.2875 58.0998 -46.8549 58.0998 16.2028 21.7962 -46.8549 21.7962 -16.0624 GPRESSAVG: 42183500 8.70617 58.1399 -45.7129 55.5693 16.2546 23.6088 -46.0286 23.2439 -15.388 TIMING: 42183500 CPU: 33861.8, 0.00970033/step Wall: 33861.8, 0.00970033/step, 21.0618 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42183500 2016.4972 10461.4236 6880.2319 80.5990 -81516.6261 668.4764 0.0000 0.0000 24481.7010 -36927.6970 311.1166 -61409.3980 -36756.7696 311.7749 -251.7450 -222.1164 350496.2290 3.8093 3.1909 PRESSURE: 42184000 181.978 77.018 -124.295 77.018 -464.606 130.821 -124.295 130.821 -586.971 GPRESSURE: 42184000 17.3577 89.8264 -142.473 65.6084 -323.822 205.764 -37.2486 -4.26437 -505.316 PRESSAVG: 42184000 -48.3155 2.24676 24.1123 2.24676 20.7047 14.7591 24.1123 14.7591 23.9353 GPRESSAVG: 42184000 -48.6298 1.60411 22.458 1.90933 20.2741 15.1279 23.8511 15.4739 24.0367 TIMING: 42184000 CPU: 33866.6, 0.00965395/step Wall: 33866.6, 0.00965395/step, 20.9598 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42184000 1897.2959 10480.0819 6828.0623 69.3876 -81462.2111 473.5376 0.0000 0.0000 24474.7635 -37239.0822 311.0285 -61713.8458 -37070.0306 310.4925 -289.8664 -270.5934 350240.1762 -1.2252 -1.4396 PRESSURE: 42184500 -186.443 201.515 -128.934 201.515 246.84 -8.68231 -128.934 -8.68231 -422.676 GPRESSURE: 42184500 -150.199 25.7193 -104.471 48.7011 279.494 -108.542 -219.903 -47.3036 -369.251 PRESSAVG: 42184500 -22.9084 18.2918 -38.0023 18.2918 -13.679 -41.5893 -38.0023 -41.5893 -26.5289 GPRESSAVG: 42184500 -24.6331 18.1955 -38.728 18.0781 -14.67 -41.466 -37.7659 -40.7945 -26.8522 TIMING: 42184500 CPU: 33871.4, 0.00970027/step Wall: 33871.4, 0.00970027/step, 21.059 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42184500 1984.5348 10562.0456 6835.9154 99.8318 -81434.3854 723.0712 0.0000 0.0000 24254.5994 -36974.3873 308.2306 -61228.9867 -36801.6961 310.3418 -120.7597 -79.9855 351141.7031 -21.0387 -22.0517 LDB: ============= START OF LOAD BALANCING ============== 33877.5 LDB: ============== END OF LOAD BALANCING =============== 33877.5 LDB: =============== DONE WITH MIGRATION ================ 33877.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33877.9 LDB: Largest compute 113 load 0.045847 is 13.9% of average load 0.329519 LDB: Average compute 0.012497 is 3.8% of average load 0.329519 LDB: TIME 33877.9 LOAD: AVG 0.329519 MAX 0.358063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33877.9 LOAD: AVG 0.329519 MAX 0.358063 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33877.9 LOAD: AVG 0.329519 MAX 0.348696 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33877.9 LDB: =============== DONE WITH MIGRATION ================ 33877.9 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 PRESSURE: 42185000 132.689 -144.919 252.519 -144.919 328.546 -232.149 252.519 -232.149 290.935 GPRESSURE: 42185000 192.6 -148.164 427.97 -169.798 333.097 -194.692 222.395 -307.123 286.47 PRESSAVG: 42185000 -9.30325 24.9205 23.6778 24.9205 -17.211 -22.0035 23.6778 -22.0035 -12.326 GPRESSAVG: 42185000 -8.8399 23.9823 22.1782 24.2955 -16.2902 -20.6286 26.1688 -21.448 -11.5645 TIMING: 42185000 CPU: 33876.3, 0.00977556/step Wall: 33876.3, 0.00977556/step, 21.2211 hours remaining, 3932.792969 MB of memory 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 1906.6145 10421.2750 6877.5481 87.5832 -81760.5656 867.0646 0.0000 0.0000 24629.4784 -36971.0019 312.9946 -61600.4803 -36787.4820 311.5838 250.7237 270.7226 348908.9733 -12.9467 -12.2316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42185000 WRITING VELOCITIES TO RESTART FILE AT STEP 42185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42185500 -159.048 37.1452 116.123 37.1452 19.3347 180.643 116.123 180.643 279.349 GPRESSURE: 42185500 -208.391 59.5645 19.1838 156.855 111.148 301.826 147.491 266.53 308.152 PRESSAVG: 42185500 23.4308 118.881 -15.5878 118.881 -72.3982 72.7921 -15.5878 72.7921 12.7048 GPRESSAVG: 42185500 24.5037 119.444 -16.4626 117.376 -72.2048 71.9261 -17.5624 71.4848 12.4093 TIMING: 42185500 CPU: 33881.1, 0.0095872/step Wall: 33881.1, 0.0095872/step, 20.8109 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42185500 1879.2294 10430.0623 6891.2380 84.5705 -81417.6275 712.3527 0.0000 0.0000 24284.8010 -37135.3736 308.6144 -61420.1746 -36957.8894 310.8168 46.5453 70.3029 350858.6830 -12.0876 -11.7639 PRESSURE: 42186000 -411.389 -310.088 -67.6365 -310.088 -4.51929 413.724 -67.6365 413.724 -667.859 GPRESSURE: 42186000 -279.801 -181.75 -153.24 -87.1771 -122.074 344.863 40.4417 117.905 -626.759 PRESSAVG: 42186000 19.9366 52.4421 16.4854 52.4421 14.798 0.273483 16.4854 0.273483 -6.54244 GPRESSAVG: 42186000 20.2009 51.8049 16.7932 52.3719 15.2723 1.08965 15.2799 0.875845 -7.11022 TIMING: 42186000 CPU: 33885.9, 0.00956003/step Wall: 33885.9, 0.00956003/step, 20.7506 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42186000 1915.9278 10329.4171 6851.4305 85.0947 -81261.5774 515.1493 0.0000 0.0000 24155.8398 -37408.7183 306.9756 -61564.5581 -37228.9921 309.8880 -361.2556 -342.8782 350372.0799 9.3974 9.4543 PRESSURE: 42186500 -18.3494 414.054 35.2165 414.054 154.052 12.5034 35.2165 12.5034 -40.8688 GPRESSURE: 42186500 -68.219 234.113 143.491 379.234 269.856 85.632 88.6373 14.1767 -68.2807 PRESSAVG: 42186500 -19.4164 -3.18199 15.9813 -3.18199 54.698 -21.9023 15.9813 -21.9023 -0.519032 GPRESSAVG: 42186500 -20.4119 -3.45783 15.5054 -2.19122 55.8528 -21.6509 17.9189 -21.8025 -0.988603 TIMING: 42186500 CPU: 33890.7, 0.00953561/step Wall: 33890.7, 0.00953561/step, 20.6962 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42186500 1858.9050 10306.4986 6894.0187 96.0642 -81725.0037 733.5489 0.0000 0.0000 24268.1988 -37567.7694 308.4034 -61835.9682 -37381.6225 307.5740 31.6113 44.4522 349970.1595 11.5875 11.4841 LDB: ============= START OF LOAD BALANCING ============== 33892.9 LDB: ============== END OF LOAD BALANCING =============== 33892.9 LDB: =============== DONE WITH MIGRATION ================ 33892.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33893.2 LDB: Largest compute 2465 load 0.042641 is 12.9% of average load 0.330360 LDB: Average compute 0.012430 is 3.8% of average load 0.330360 LDB: TIME 33893.2 LOAD: AVG 0.33036 MAX 0.355827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33893.3 LOAD: AVG 0.33036 MAX 0.355827 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33893.3 LOAD: AVG 0.33036 MAX 0.349341 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33893.3 LDB: =============== DONE WITH MIGRATION ================ 33893.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42187000 -17.8223 -124.852 -259.731 -124.852 102.409 -75.4766 -259.731 -75.4766 10.5475 GPRESSURE: 42187000 -21.94 141.274 -173.269 -166.234 224.775 -257.992 -290.322 -56.8718 -13.6511 PRESSAVG: 42187000 34.4353 60.6948 33.95 60.6948 1.73823 -7.04345 33.95 -7.04345 10.5361 GPRESSAVG: 42187000 34.5022 63.2159 35.4513 59.8622 3.74284 -6.73066 34.8133 -8.2222 9.99685 TIMING: 42187000 CPU: 33895.5, 0.00958765/step Wall: 33895.5, 0.00958765/step, 20.8079 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42187000 1901.0265 10365.3408 6862.8962 94.6301 -81477.3891 684.3804 0.0000 0.0000 24347.2944 -37221.8208 309.4086 -61569.1152 -37035.9908 308.5024 31.7113 63.0612 349234.3375 15.5699 16.0806 PRESSURE: 42187500 -354.823 -152.422 162.744 -152.422 -501.133 -202.894 162.744 -202.894 -429.172 GPRESSURE: 42187500 -292.659 -61.4904 98.5636 -78.9471 -585.739 -72.0087 -16.205 -125.774 -393.928 PRESSAVG: 42187500 -15.8407 -6.8397 25.1917 -6.8397 13.6309 25.998 25.1917 25.998 2.37801 GPRESSAVG: 42187500 -15.5338 -7.56385 23.3319 -6.70579 11.8078 27.6307 20.6677 26.2209 3.72112 TIMING: 42187500 CPU: 33900.3, 0.00963907/step Wall: 33900.3, 0.00963907/step, 20.9181 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42187500 1906.7820 10401.0764 6867.9039 99.6787 -81274.8418 590.8470 0.0000 0.0000 24374.9304 -37033.6233 309.7598 -61408.5537 -36850.9628 309.3081 -428.3759 -424.1090 349220.3235 0.0561 -0.0016 PRESSURE: 42188000 -631.329 276.196 -156.844 276.196 -253.002 -129.316 -156.844 -129.316 89.9102 GPRESSURE: 42188000 -726.589 296.74 -181.094 197.745 -109.924 19.8936 31.3233 -195.353 121.437 PRESSAVG: 42188000 -46.1371 -6.9077 36.2883 -6.9077 68.4001 47.5865 36.2883 47.5865 0.164682 GPRESSAVG: 42188000 -46.2633 -7.22845 37.4235 -8.11808 70.4812 45.1058 37.5996 49.0486 -0.668339 TIMING: 42188000 CPU: 33905.1, 0.00956549/step Wall: 33905.1, 0.00956549/step, 20.7571 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42188000 1911.6548 10585.0526 6885.1083 98.5550 -81050.4690 271.6214 0.0000 0.0000 24351.6443 -36946.8326 309.4639 -61298.4769 -36766.4891 311.0034 -264.8070 -238.3589 350550.8292 7.4759 7.8499 LDB: ============= START OF LOAD BALANCING ============== 33908.2 LDB: ============== END OF LOAD BALANCING =============== 33908.2 LDB: =============== DONE WITH MIGRATION ================ 33908.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33908.6 LDB: Largest compute 109 load 0.042323 is 12.8% of average load 0.331493 LDB: Average compute 0.012472 is 3.8% of average load 0.331493 LDB: TIME 33908.6 LOAD: AVG 0.331493 MAX 0.360021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33908.6 LOAD: AVG 0.331493 MAX 0.360021 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33908.6 LOAD: AVG 0.331493 MAX 0.35082 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33908.6 LDB: =============== DONE WITH MIGRATION ================ 33908.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42188500 -147.078 149.869 -139.226 149.869 -16.2483 264.242 -139.226 264.242 -28.0678 GPRESSURE: 42188500 -105.41 -43.1668 -139.872 254.536 -57.0619 278.766 -73.7874 260.562 59.1757 PRESSAVG: 42188500 -41.704 40.9982 19.3775 40.9982 4.38306 19.4364 19.3775 19.4364 -37.566 GPRESSAVG: 42188500 -41.4566 39.4591 20.2744 40.1924 5.48993 22.284 17.0403 18.2225 -38.1607 TIMING: 42188500 CPU: 33909.9, 0.00972284/step Wall: 33909.9, 0.00972284/step, 21.0972 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42188500 1910.8887 10531.1301 6891.6165 111.0217 -81621.1817 671.3098 0.0000 0.0000 24433.9887 -37071.2263 310.5103 -61505.2150 -36892.5853 310.3776 -63.7982 -34.4320 350154.9765 -24.9623 -24.7091 PRESSURE: 42189000 479.037 181.242 71.1599 181.242 64.2559 282.404 71.1599 282.404 143.09 GPRESSURE: 42189000 452.51 205.856 145.631 200.023 128.728 310.435 -127.08 300.277 227.624 PRESSAVG: 42189000 -0.155246 -27.6634 35.1411 -27.6634 40.9928 19.3368 35.1411 19.3368 -9.10346 GPRESSAVG: 42189000 -0.21319 -25.5234 35.4771 -28.2722 41.5889 18.015 36.8506 22.3004 -8.89357 TIMING: 42189000 CPU: 33914.7, 0.00963373/step Wall: 33914.7, 0.00963373/step, 20.9025 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42189000 1819.4367 10539.2100 6899.7074 97.9094 -81297.4991 627.3339 0.0000 0.0000 24153.9479 -37159.9538 306.9515 -61313.9017 -36987.0612 310.2380 228.7942 269.6207 349605.6802 10.5780 10.8274 PRESSURE: 42189500 67.3022 15.4133 152.973 15.4133 71.0063 -406.715 152.973 -406.715 -428.811 GPRESSURE: 42189500 27.8213 -96.6883 158.239 167.981 80.5552 -256.85 43.086 -329.118 -351.242 PRESSAVG: 42189500 36.7312 12.0662 66.506 12.0662 -42.1845 4.8559 66.506 4.8559 2.90527 GPRESSAVG: 42189500 37.1497 11.7425 66.853 10.9683 -42.5507 5.9196 66.3457 5.83248 2.77992 TIMING: 42189500 CPU: 33919.5, 0.0096048/step Wall: 33919.5, 0.0096048/step, 20.8384 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42189500 1876.8279 10351.3867 6935.9954 91.1259 -81137.6353 436.6452 0.0000 0.0000 24379.9465 -37065.7077 309.8235 -61445.6542 -36884.2513 310.0757 -96.8343 -80.9551 350199.9014 -0.8493 -0.8737 LDB: ============= START OF LOAD BALANCING ============== 33923.7 LDB: ============== END OF LOAD BALANCING =============== 33923.7 LDB: =============== DONE WITH MIGRATION ================ 33923.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33924 LDB: Largest compute 78 load 0.043359 is 13.1% of average load 0.330610 LDB: Average compute 0.012513 is 3.8% of average load 0.330610 LDB: TIME 33924 LOAD: AVG 0.33061 MAX 0.352046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33924.1 LOAD: AVG 0.33061 MAX 0.352046 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33924.1 LOAD: AVG 0.33061 MAX 0.349872 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33924.1 LDB: =============== DONE WITH MIGRATION ================ 33924.1 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 580.81 -215.427 407.561 -215.427 -52.3983 -65.677 407.561 -65.677 -311.31 GPRESSURE: 42190000 472.243 -136.127 210.955 -109.525 -33.9099 -139.952 337.462 -64.9845 -154.027 PRESSAVG: 42190000 7.83005 -3.56415 32.418 -3.56415 -39.3219 -31.5871 32.418 -31.5871 -4.5145 GPRESSAVG: 42190000 6.97473 -2.09056 30.2474 -2.09148 -40.0153 -33.1737 32.1615 -32.0893 -5.04295 TIMING: 42190000 CPU: 33924.4, 0.00968915/step Wall: 33924.4, 0.00968915/step, 21.0201 hours remaining, 3932.792969 MB of memory 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 1880.8675 10370.3196 6912.2140 87.4078 -81194.1478 414.1391 0.0000 0.0000 24541.9460 -36987.2538 311.8822 -61529.1998 -36805.3667 309.7806 72.3672 94.7686 348655.6407 -12.0021 -12.6945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42190000 PRESSURE: 42190500 -353.767 -83.5032 378.06 -83.5032 -501.008 -76.2368 378.06 -76.2368 -374.514 GPRESSURE: 42190500 -279.4 -114.436 358.43 88.2124 -438.734 -14.928 356.702 83.0532 -443.089 PRESSAVG: 42190500 61.3447 -33.6908 -6.50032 -33.6908 -41.6271 37.3134 -6.50032 37.3134 5.85595 GPRESSAVG: 42190500 60.269 -31.8542 -6.43926 -36.4432 -41.3914 37.5686 -6.64782 36.6957 6.45697 TIMING: 42190500 CPU: 33929.2, 0.00964307/step Wall: 33929.2, 0.00964307/step, 20.9188 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42190500 1896.2639 10442.6643 6889.9631 91.9620 -81030.0952 354.1340 0.0000 0.0000 24365.6823 -36989.4257 309.6423 -61355.1079 -36811.4883 310.8730 -409.7628 -387.0748 350558.3138 8.5245 8.4449 PRESSURE: 42191000 124.566 -169.813 309.946 -169.813 228.242 -106.975 309.946 -106.975 492.146 GPRESSURE: 42191000 137.274 -328.175 421.94 -96.989 202.336 -61.0174 251.939 -153.587 549.834 PRESSAVG: 42191000 15.0505 2.35446 68.097 2.35446 -19.0291 -22.0432 68.097 -22.0432 -15.2307 GPRESSAVG: 42191000 15.9882 4.13498 66.8017 2.16716 -21.0514 -20.2938 68.2555 -23.2748 -15.6566 TIMING: 42191000 CPU: 33934, 0.00965844/step Wall: 33934, 0.00965844/step, 20.9508 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42191000 1948.4854 10497.7286 6877.2323 90.0871 -81440.0286 589.1588 0.0000 0.0000 24500.5498 -36936.7866 311.3562 -61437.3364 -36761.5213 311.4240 281.6515 296.4811 348848.2089 -6.4031 -6.9066 LDB: ============= START OF LOAD BALANCING ============== 33939.1 LDB: ============== END OF LOAD BALANCING =============== 33939.1 LDB: =============== DONE WITH MIGRATION ================ 33939.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33939.5 LDB: Largest compute 113 load 0.042542 is 12.9% of average load 0.329355 LDB: Average compute 0.012477 is 3.8% of average load 0.329355 LDB: TIME 33939.5 LOAD: AVG 0.329355 MAX 0.354378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33939.5 LOAD: AVG 0.329355 MAX 0.354378 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33939.5 LOAD: AVG 0.329355 MAX 0.348639 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33939.5 LDB: =============== DONE WITH MIGRATION ================ 33939.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42191500 179.076 180.774 390.399 180.774 164.063 -266.754 390.399 -266.754 -340.041 GPRESSURE: 42191500 91.5612 121.951 382.247 156.846 183.709 -291.882 211.838 -469.971 -218.772 PRESSAVG: 42191500 -27.5132 -35.1893 60.5364 -35.1893 -37.4058 -49.1273 60.5364 -49.1273 -21.1275 GPRESSAVG: 42191500 -27.7695 -34.9871 61.1496 -34.7325 -36.3287 -48.029 61.6821 -46.8822 -19.5104 TIMING: 42191500 CPU: 33938.9, 0.00973758/step Wall: 33938.9, 0.00973758/step, 21.1211 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42191500 1842.9498 10279.1573 6918.9244 77.4292 -81228.1269 487.0748 0.0000 0.0000 24648.7815 -36973.8100 313.2399 -61622.5915 -36791.1861 310.3269 1.0330 18.8326 349653.8559 -28.6822 -27.8695 PRESSURE: 42192000 10.4815 -211.346 222.032 -211.346 91.3205 374.361 222.032 374.361 260.102 GPRESSURE: 42192000 149.066 -69.6457 245.574 -126.75 107.146 398.76 71.6279 234.453 150.35 PRESSAVG: 42192000 -7.77087 -15.8528 56.2446 -15.8528 -2.88456 -69.1248 56.2446 -69.1248 -8.3445 GPRESSAVG: 42192000 -7.27706 -14.2729 57.4147 -14.8832 -2.85093 -69.0269 57.3233 -69.8678 -6.28551 TIMING: 42192000 CPU: 33943.7, 0.00959703/step Wall: 33943.7, 0.00959703/step, 20.8149 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42192000 1890.4359 10356.6515 6894.9530 85.4834 -81240.4417 598.1151 0.0000 0.0000 24278.5989 -37136.2040 308.5356 -61414.8029 -36968.0525 309.7795 120.6346 135.5206 349141.4088 -6.3333 -5.4712 PRESSURE: 42192500 132.839 118.066 350.601 118.066 172.574 -273.242 350.601 -273.242 -256.7 GPRESSURE: 42192500 243.087 148.179 271.998 266.308 159.552 -290.417 375.237 -214.649 -377.335 PRESSAVG: 42192500 19.1561 43.6455 44.7825 43.6455 18.5774 -13.8633 44.7825 -13.8633 2.89599 GPRESSAVG: 42192500 21.4527 43.991 43.2929 42.059 17.2368 -14.0442 42.7537 -13.7834 3.37069 TIMING: 42192500 CPU: 33948.5, 0.00962066/step Wall: 33948.5, 0.00962066/step, 20.8648 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42192500 1928.9827 10450.9126 6833.7743 83.7050 -81152.2184 488.9166 0.0000 0.0000 24346.2246 -37019.7025 309.3950 -61365.9270 -36849.8747 310.5412 16.2375 8.4345 349791.6253 13.5432 14.0201 LDB: ============= START OF LOAD BALANCING ============== 33954.6 LDB: ============== END OF LOAD BALANCING =============== 33954.6 LDB: =============== DONE WITH MIGRATION ================ 33954.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33954.9 LDB: Largest compute 78 load 0.043350 is 13.1% of average load 0.330302 LDB: Average compute 0.012450 is 3.8% of average load 0.330302 LDB: TIME 33954.9 LOAD: AVG 0.330302 MAX 0.356014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33954.9 LOAD: AVG 0.330302 MAX 0.356014 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33954.9 LOAD: AVG 0.330302 MAX 0.349319 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33955 LDB: =============== DONE WITH MIGRATION ================ 33955 Info: useSync: 1 useProxySync: 0 PRESSURE: 42193000 -98.8795 167.35 137.032 167.35 407.565 -240.282 137.032 -240.282 -75.8155 GPRESSURE: 42193000 59.5543 181.827 239.177 187.962 332.623 -119.162 -0.319484 -277.199 -13.186 PRESSAVG: 42193000 29.1292 -23.9752 9.1592 -23.9752 -72.8644 -12.9113 9.1592 -12.9113 16.648 GPRESSAVG: 42193000 28.8445 -23.3815 8.41016 -23.9084 -74.6661 -11.3361 9.27655 -11.2102 17.6764 TIMING: 42193000 CPU: 33953.3, 0.00963953/step Wall: 33953.3, 0.00963953/step, 20.9044 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42193000 1977.5560 10438.4839 6884.5982 81.2676 -81702.2006 766.8059 0.0000 0.0000 24405.7363 -37147.7529 310.1513 -61553.4891 -36973.3941 310.1572 77.6232 126.3303 349958.4401 -9.0290 -9.3817 PRESSURE: 42193500 298.97 119.004 88.4243 119.004 -61.4634 296.73 88.4243 296.73 25.9798 GPRESSURE: 42193500 283.983 30.5995 231.875 155.723 25.754 232.043 270.284 95.8088 14.935 PRESSAVG: 42193500 7.81902 -43.2336 36.9697 -43.2336 14.9543 -27.1285 36.9697 -27.1285 -4.36762 GPRESSAVG: 42193500 8.2328 -42.2565 38.6831 -43.6687 15.9211 -28.3532 36.5251 -25.8316 -5.19578 TIMING: 42193500 CPU: 33958.1, 0.00958554/step Wall: 33958.1, 0.00958554/step, 20.786 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42193500 1886.4301 10416.7665 6860.8044 81.5823 -81553.9033 831.8911 0.0000 0.0000 24409.4609 -37066.9680 310.1986 -61476.4288 -36891.2868 310.0907 87.8289 108.2240 350036.4283 6.1352 6.3194 PRESSURE: 42194000 -246.038 -186.028 518.989 -186.028 -31.8067 100.979 518.989 100.979 -527.032 GPRESSURE: 42194000 -260.979 -113.294 562.364 84.2386 -18.898 108.965 506.658 117.441 -444.742 PRESSAVG: 42194000 1.92697 13.1927 74.9258 13.1927 1.69329 -38.8635 74.9258 -38.8635 37.0065 GPRESSAVG: 42194000 2.79532 10.8203 72.1795 14.4961 0.820535 -40.1675 75.7899 -40.2395 35.2102 TIMING: 42194000 CPU: 33963, 0.00966033/step Wall: 33963, 0.00966033/step, 20.9468 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42194000 1892.1801 10432.3624 6842.3895 78.2258 -81650.9334 832.5107 0.0000 0.0000 24411.8825 -37161.3824 310.2294 -61573.2649 -36985.5260 310.4781 -268.2922 -241.5396 349748.9256 13.5423 12.9420 PRESSURE: 42194500 -829.831 -111.827 22.584 -111.827 -182.962 -238.055 22.584 -238.055 -867.562 GPRESSURE: 42194500 -750.663 -94.6036 190.424 -128.888 -148.196 -289.916 -80.1299 -88.3581 -891.755 PRESSAVG: 42194500 -64.1591 43.5546 40.1883 43.5546 32.6035 -20.9194 40.1883 -20.9194 -5.31664 GPRESSAVG: 42194500 -62.849 42.4486 40.9585 43.189 31.0185 -19.8396 39.784 -20.9503 -5.81119 TIMING: 42194500 CPU: 33967.8, 0.0096524/step Wall: 33967.8, 0.0096524/step, 20.9283 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42194500 1982.8388 10416.9588 6843.5825 80.6934 -81108.5848 557.7450 0.0000 0.0000 24510.0451 -36716.7212 311.4768 -61226.7663 -36546.5562 310.9587 -626.7851 -596.8718 351756.5336 -12.2908 -12.5473 LDB: ============= START OF LOAD BALANCING ============== 33970 LDB: ============== END OF LOAD BALANCING =============== 33970 LDB: =============== DONE WITH MIGRATION ================ 33970 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33970.4 LDB: Largest compute 78 load 0.042429 is 12.9% of average load 0.329005 LDB: Average compute 0.012372 is 3.8% of average load 0.329005 LDB: TIME 33970.4 LOAD: AVG 0.329005 MAX 0.36877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33970.4 LOAD: AVG 0.329005 MAX 0.36877 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33970.4 LOAD: AVG 0.329005 MAX 0.348591 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33970.4 LDB: =============== DONE WITH MIGRATION ================ 33970.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42195000 -7.55808 21.213 87.1293 21.213 485.142 -126.302 87.1293 -126.302 -196.862 GPRESSURE: 42195000 53.6872 264.733 38.9742 56.2928 450.952 -181.72 142.485 -229.376 -160.069 PRESSAVG: 42195000 -77.5258 54.7443 74.4825 54.7443 70.6294 16.0266 74.4825 16.0266 -0.772115 GPRESSAVG: 42195000 -77.8709 55.7332 75.5946 55.0934 68.3393 16.2834 75.3067 15.8237 -0.0702887 TIMING: 42195000 CPU: 33972.6, 0.00968744/step Wall: 33972.6, 0.00968744/step, 21.0029 hours remaining, 3932.792969 MB of memory 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 1842.0548 10386.6109 6889.7750 91.5619 -81613.6986 862.7603 0.0000 0.0000 24405.7313 -37135.2044 310.1512 -61540.9356 -36956.6701 311.7566 93.5739 114.8568 351763.2220 -2.5562 -3.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42195000 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: 42195500 -191.791 6.62888 29.6155 6.62888 -378.641 45.3071 29.6155 45.3071 -99.9401 GPRESSURE: 42195500 -398.247 1.31025 98.8558 48.2762 -295.927 126.353 -174.016 49.1209 28.079 PRESSAVG: 42195500 -62.2333 28.623 -9.92447 28.623 70.3933 -21.5229 -9.92447 -21.5229 26.3691 GPRESSAVG: 42195500 -61.8327 28.5714 -10.5707 25.7487 70.1328 -22.9233 -8.98004 -21.1051 25.9286 TIMING: 42195500 CPU: 33977.5, 0.00967876/step Wall: 33977.5, 0.00967876/step, 20.9827 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42195500 1873.5504 10294.4476 6863.5747 80.9423 -81349.9009 665.2506 0.0000 0.0000 24225.3828 -37346.7525 307.8593 -61572.1353 -37171.4895 309.1424 -223.4571 -222.0316 353320.0383 11.5097 11.4096 PRESSURE: 42196000 -720.187 -89.9953 -67.3924 -89.9953 550.656 190.219 -67.3924 190.219 -103.179 GPRESSURE: 42196000 -550.717 46.7613 -38.4354 -110.257 533.561 263.409 -136.538 101.625 -189.025 PRESSAVG: 42196000 33.8479 15.6769 80.0767 15.6769 -38.4938 40.1012 80.0767 40.1012 7.82102 GPRESSAVG: 42196000 34.201 15.56 79.6958 15.5246 -40.5947 42.3141 77.958 40.8948 7.41496 TIMING: 42196000 CPU: 33982.3, 0.00970728/step Wall: 33982.3, 0.00970728/step, 21.0432 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42196000 1904.4673 10516.7531 6859.5462 94.0626 -81509.4983 549.6845 0.0000 0.0000 24399.7457 -37185.2389 310.0751 -61584.9846 -37008.6373 309.1865 -90.9036 -68.7267 350472.4327 1.0584 0.3404 LDB: ============= START OF LOAD BALANCING ============== 33985.5 LDB: ============== END OF LOAD BALANCING =============== 33985.5 LDB: =============== DONE WITH MIGRATION ================ 33985.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33985.9 LDB: Largest compute 2466 load 0.044458 is 13.5% of average load 0.328205 LDB: Average compute 0.012431 is 3.8% of average load 0.328205 LDB: TIME 33985.9 LOAD: AVG 0.328205 MAX 0.35465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 33985.9 LOAD: AVG 0.328205 MAX 0.35465 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 33985.9 LOAD: AVG 0.328205 MAX 0.347443 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 33985.9 LDB: =============== DONE WITH MIGRATION ================ 33985.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42196500 149.812 453.788 229.088 453.788 -193.623 -136.27 229.088 -136.27 -138.717 GPRESSURE: 42196500 229.266 675.402 196.958 338.708 -218.209 -75.6375 309.009 -339.118 -120.123 PRESSAVG: 42196500 28.9717 21.3227 11.6582 21.3227 -55.3276 17.8682 11.6582 17.8682 -16.3493 GPRESSAVG: 42196500 29.5214 21.8452 14.2097 20.2194 -56.1363 16.5473 11.0188 17.4025 -17.4708 TIMING: 42196500 CPU: 33987.2, 0.00966184/step Wall: 33987.2, 0.00966183/step, 20.9434 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42196500 1833.2755 10409.8657 6860.1766 92.7953 -81447.9747 551.0509 0.0000 0.0000 24539.1077 -37161.7030 311.8462 -61700.8107 -36974.7310 310.2506 -60.8425 -36.3551 350718.7750 -14.2351 -14.6952 PRESSURE: 42197000 -298.27 156.746 -109.657 156.746 -369.829 115.046 -109.657 115.046 374.079 GPRESSURE: 42197000 -278.293 123.638 -90.6997 1.96281 -362.155 166.573 -72.2796 189.552 388.42 PRESSAVG: 42197000 -21.5792 21.8377 -8.62004 21.8377 -52.6075 19.8067 -8.62004 19.8067 32.8622 GPRESSAVG: 42197000 -22.7576 21.9544 -10.9924 23.3039 -52.0021 20.1002 -6.6367 19.817 34.0958 TIMING: 42197000 CPU: 33992, 0.00976928/step Wall: 33992, 0.00976928/step, 21.1749 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42197000 1853.0927 10352.2868 6902.3641 97.4980 -81428.7372 605.5627 0.0000 0.0000 24397.5872 -37220.3457 310.0477 -61617.9329 -37044.1262 309.5546 -98.0066 -84.0096 350022.2322 -13.7748 -13.5546 PRESSURE: 42197500 267.385 151.597 77.5106 151.597 529.38 -29.6124 77.5106 -29.6124 17.1883 GPRESSURE: 42197500 480.107 -26.5139 -57.4007 293.171 438.322 -121.406 -151.035 9.48276 -5.61965 PRESSAVG: 42197500 20.1871 -19.5998 -72.5864 -19.5998 -34.7911 36.0339 -72.5864 36.0339 18.5329 GPRESSAVG: 42197500 21.9276 -19.9388 -71.9454 -20.7444 -34.2322 34.899 -72.6093 34.1851 17.2141 TIMING: 42197500 CPU: 33996.9, 0.00967726/step Wall: 33996.9, 0.00967726/step, 20.9741 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42197500 1862.3744 10415.6669 6867.3038 105.6392 -81606.1300 796.7435 0.0000 0.0000 24381.7378 -37176.6644 309.8463 -61558.4022 -37010.6234 309.8839 271.3177 304.2698 350281.2083 1.3096 1.6365 LDB: ============= START OF LOAD BALANCING ============== 34001 LDB: ============== END OF LOAD BALANCING =============== 34001 LDB: =============== DONE WITH MIGRATION ================ 34001 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34001.4 LDB: Largest compute 78 load 0.043415 is 13.1% of average load 0.331479 LDB: Average compute 0.012445 is 3.8% of average load 0.331479 LDB: TIME 34001.4 LOAD: AVG 0.331479 MAX 0.355769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34001.4 LOAD: AVG 0.331479 MAX 0.355769 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34001.4 LOAD: AVG 0.331479 MAX 0.349893 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34001.4 LDB: =============== DONE WITH MIGRATION ================ 34001.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42198000 -60.1101 -140.24 -39.077 -140.24 -164.63 203.827 -39.077 203.827 -316.92 GPRESSURE: 42198000 -61.2712 -156.546 -74.9174 -84.9369 -141.844 232.882 -153.849 250.186 -267.069 PRESSAVG: 42198000 5.51885 -34.1246 -28.7953 -34.1246 -16.5675 -39.1485 -28.7953 -39.1485 11.8183 GPRESSAVG: 42198000 5.51386 -33.9741 -29.7527 -34.2364 -16.4333 -38.496 -30.1917 -38.5124 12.0695 TIMING: 42198000 CPU: 34001.7, 0.00968452/step Wall: 34001.7, 0.00968452/step, 20.9885 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42198000 1902.8911 10416.5815 6806.8873 88.6881 -81480.8856 585.6257 0.0000 0.0000 24224.0432 -37456.1688 307.8423 -61680.2119 -37278.2603 309.1072 -180.5535 -156.7279 350071.5275 0.2566 0.3834 PRESSURE: 42198500 -231.693 -391.337 268.978 -391.337 -533.606 183.199 268.978 183.199 63.0647 GPRESSURE: 42198500 -83.1338 -292.72 69.7015 -345.83 -582.813 165.425 73.2123 51.481 19.6481 PRESSAVG: 42198500 -12.4084 -43.7079 -81.605 -43.7079 8.56374 -15.5324 -81.605 -15.5324 -2.64272 GPRESSAVG: 42198500 -12.4265 -40.6528 -82.0468 -46.4442 9.00343 -15.5947 -78.745 -13.7601 -3.41151 TIMING: 42198500 CPU: 34006.5, 0.00961593/step Wall: 34006.5, 0.00961593/step, 20.8385 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42198500 1960.2692 10476.7099 6825.7333 79.2107 -81700.2176 606.9667 0.0000 0.0000 24232.6918 -37518.6360 307.9522 -61751.3278 -37349.8175 308.0618 -234.0779 -215.4328 348509.1772 -2.1625 -2.2782 PRESSURE: 42199000 687.774 74.7625 261.681 74.7625 -371.111 240.247 261.681 240.247 136.182 GPRESSURE: 42199000 622.927 272.913 249.853 -1.53405 -328.124 293.208 203.686 138.892 249.102 PRESSAVG: 42199000 -4.75624 -22.2367 -52.8008 -22.2367 -0.474432 -4.34407 -52.8008 -4.34407 -18.6051 GPRESSAVG: 42199000 -5.34413 -20.6484 -52.7448 -21.6716 -0.210873 -4.01813 -52.9735 -5.96194 -19.1367 TIMING: 42199000 CPU: 34011.3, 0.00954584/step Wall: 34011.3, 0.00954584/step, 20.6853 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42199000 1907.1344 10377.1967 6817.6790 75.7924 -81474.0649 721.8065 0.0000 0.0000 24295.9672 -37278.4888 308.7563 -61574.4560 -37088.7667 309.0207 150.9484 181.3015 349270.8523 -7.9453 -8.2306 LDB: ============= START OF LOAD BALANCING ============== 34016.4 LDB: ============== END OF LOAD BALANCING =============== 34016.4 LDB: =============== DONE WITH MIGRATION ================ 34016.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34016.8 LDB: Largest compute 78 load 0.046569 is 14.1% of average load 0.330122 LDB: Average compute 0.012464 is 3.8% of average load 0.330122 LDB: TIME 34016.8 LOAD: AVG 0.330122 MAX 0.357044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34016.8 LOAD: AVG 0.330122 MAX 0.357044 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34016.8 LOAD: AVG 0.330122 MAX 0.347922 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34016.8 LDB: =============== DONE WITH MIGRATION ================ 34016.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42199500 267.569 -51.9888 -220.422 -51.9888 -73.0265 -168.059 -220.422 -168.059 -95.5544 GPRESSURE: 42199500 229.271 68.607 -261.59 -100.805 16.5381 -84.7761 -516.495 -4.68339 -119.506 PRESSAVG: 42199500 20.3443 -20.9227 -69.9721 -20.9227 21.7473 28.8089 -69.9721 28.8089 6.988 GPRESSAVG: 42199500 19.9194 -21.1722 -70.7816 -20.7633 22.062 29.5813 -69.2451 30.0431 8.24512 TIMING: 42199500 CPU: 34016.1, 0.00964482/step Wall: 34016.1, 0.00964482/step, 20.8984 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42199500 1941.3630 10469.6068 6839.4158 89.3855 -81185.1385 624.8997 0.0000 0.0000 24535.4165 -36685.0512 311.7993 -61220.4676 -36499.8498 310.3849 32.9961 42.1010 351038.4955 16.3598 16.7422 PRESSURE: 42200000 252.696 -23.0601 20.3056 -23.0601 -176.311 -398.425 20.3056 -398.425 358.601 GPRESSURE: 42200000 291.727 131.157 160.326 91.3342 -58.9172 -281.604 -196.923 -334.507 279.296 PRESSAVG: 42200000 -50.8381 15.1683 -63.4818 15.1683 29.7654 19.8355 -63.4818 19.8355 -20.9437 GPRESSAVG: 42200000 -50.5766 15.8799 -65.774 15.1875 30.3151 19.4666 -62.8084 18.5937 -19.9548 TIMING: 42200000 CPU: 34021, 0.00968236/step Wall: 34021, 0.00968236/step, 20.9785 hours remaining, 3932.792969 MB of memory 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 1843.6703 10453.3749 6909.6802 99.5145 -81272.5157 668.9941 0.0000 0.0000 24690.3901 -36606.8915 313.7687 -61297.2817 -36426.0853 311.7295 144.9952 170.7021 350087.2432 -14.0055 -13.4054 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 -344.793 -168.959 -161.912 -168.959 56.1711 -215.136 -161.912 -215.136 -183.206 GPRESSURE: 42200500 -344.612 -186.683 -207.933 -113.384 67.7177 -193.975 -156.292 -74.6292 -191.638 PRESSAVG: 42200500 -53.4008 -2.90478 -67.6433 -2.90478 75.5931 36.8274 -67.6433 36.8274 -0.215475 GPRESSAVG: 42200500 -56.1593 -3.34148 -65.3208 -2.35359 75.3897 36.0205 -69.0109 37.4716 -1.60923 TIMING: 42200500 CPU: 34025.8, 0.0096949/step Wall: 34025.8, 0.0096949/step, 21.0043 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42200500 1933.1765 10413.7393 6939.4498 102.1320 -81378.2200 656.4920 0.0000 0.0000 24569.7845 -36763.4457 312.2360 -61333.2302 -36579.3448 311.7123 -157.2758 -156.1773 351020.2002 7.3256 5.8737 LDB: ============= START OF LOAD BALANCING ============== 34031.8 LDB: ============== END OF LOAD BALANCING =============== 34031.8 LDB: =============== DONE WITH MIGRATION ================ 34031.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34032.2 LDB: Largest compute 113 load 0.046827 is 14.2% of average load 0.330698 LDB: Average compute 0.012429 is 3.8% of average load 0.330698 LDB: TIME 34032.2 LOAD: AVG 0.330698 MAX 0.361896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34032.2 LOAD: AVG 0.330698 MAX 0.361896 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34032.2 LOAD: AVG 0.330698 MAX 0.34968 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34032.2 LDB: =============== DONE WITH MIGRATION ================ 34032.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42201000 172.337 302.643 152.354 302.643 -520.462 294.421 152.354 294.421 242.779 GPRESSURE: 42201000 97.5636 234.612 271.1 296.218 -422.572 162.024 119.219 342.519 283.79 PRESSAVG: 42201000 -36.3146 -51.4759 20.8674 -51.4759 4.66469 80.0202 20.8674 80.0202 -12.5842 GPRESSAVG: 42201000 -36.5317 -50.2173 19.6908 -52.3341 3.95031 79.6245 22.4753 84.0714 -12.7918 TIMING: 42201000 CPU: 34030.6, 0.00963892/step Wall: 34030.6, 0.00963892/step, 20.8816 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42201000 1935.2767 10454.5067 6816.7935 81.1682 -81197.2446 576.1367 0.0000 0.0000 24518.6136 -36814.7492 311.5857 -61333.3628 -36630.4651 310.9057 -35.1153 -13.7395 351277.6415 -14.7447 -15.1244 PRESSURE: 42201500 -61.3228 293.014 41.9964 293.014 203.155 103.105 41.9964 103.105 225.134 GPRESSURE: 42201500 -44.8297 193.625 12.4733 103.158 319.167 165.847 172.52 218.375 130.345 PRESSAVG: 42201500 23.2747 34.4172 -12.5852 34.4172 -13.4325 34.3946 -12.5852 34.3946 -27.1036 GPRESSAVG: 42201500 22.7992 33.6617 -13.0949 34.2402 -12.4082 33.6875 -13.9457 33.868 -29.4566 TIMING: 42201500 CPU: 34035.5, 0.00964393/step Wall: 34035.5, 0.00964393/step, 20.8912 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42201500 1917.6078 10459.1257 6864.6510 87.6256 -81587.8005 751.0834 0.0000 0.0000 24417.2441 -37090.4630 310.2975 -61507.7070 -36914.1114 310.2174 122.3223 134.8943 349899.6636 -5.7538 -6.3552 PRESSURE: 42202000 391.583 75.4285 69.4353 75.4285 742.433 -43.9727 69.4353 -43.9727 186.037 GPRESSURE: 42202000 358.227 142.798 -9.16014 -5.84193 807.224 111.234 -40.858 -118.191 262.725 PRESSAVG: 42202000 26.7807 93.2961 -40.1569 93.2961 -40.4027 -27.748 -40.1569 -27.748 15.31 GPRESSAVG: 42202000 27.1882 93.1303 -40.8903 93.1496 -41.0624 -28.8796 -42.2423 -26.1804 16.4466 TIMING: 42202000 CPU: 34040.3, 0.00968674/step Wall: 34040.3, 0.00968674/step, 20.9826 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42202000 1853.4925 10457.7239 6908.2431 95.6298 -81148.7672 586.3008 0.0000 0.0000 24492.3481 -36755.0289 311.2519 -61247.3770 -36572.0383 310.7614 440.0175 476.0587 350628.4239 0.5627 0.8575 PRESSURE: 42202500 -278.765 344.421 168.134 344.421 14.5836 -31.8912 168.134 -31.8912 -702.75 GPRESSURE: 42202500 -300.444 247.019 136.84 328.865 -4.27554 83.8438 168.562 249.052 -649.481 PRESSAVG: 42202500 20.5226 21.3954 -36.2692 21.3954 42.5984 62.5636 -36.2692 62.5636 3.2633 GPRESSAVG: 42202500 20.5319 21.4174 -36.5928 20.5289 42.8941 62.5105 -35.3002 61.4637 3.17466 TIMING: 42202500 CPU: 34045.1, 0.00963231/step Wall: 34045.1, 0.00963231/step, 20.8633 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42202500 1844.8478 10420.1079 6882.4358 88.5802 -81391.0195 549.7480 0.0000 0.0000 24502.2554 -37103.0444 311.3779 -61605.2999 -36910.7685 311.3104 -322.3106 -318.0669 349389.3460 22.1281 22.2002 LDB: ============= START OF LOAD BALANCING ============== 34047.3 LDB: ============== END OF LOAD BALANCING =============== 34047.3 LDB: =============== DONE WITH MIGRATION ================ 34047.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34047.7 LDB: Largest compute 2561 load 0.043867 is 13.3% of average load 0.329892 LDB: Average compute 0.012454 is 3.8% of average load 0.329892 LDB: TIME 34047.7 LOAD: AVG 0.329892 MAX 0.356169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34047.7 LOAD: AVG 0.329892 MAX 0.356169 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34047.7 LOAD: AVG 0.329892 MAX 0.348957 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34047.7 LDB: =============== DONE WITH MIGRATION ================ 34047.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42203000 -280.512 363.518 78.4165 363.518 128.927 180.956 78.4165 180.956 -120.104 GPRESSURE: 42203000 -119.311 451.268 106.33 352.937 36.2083 194.444 -138.263 161.861 -136.62 PRESSAVG: 42203000 -55.4283 -20.5219 -40.9436 -20.5219 37.4408 11.6052 -40.9436 11.6052 -23.8891 GPRESSAVG: 42203000 -54.4041 -19.6949 -39.722 -19.0367 36.7905 11.0911 -42.7573 9.07008 -24.887 TIMING: 42203000 CPU: 34049.9, 0.00965604/step Wall: 34049.9, 0.00965604/step, 20.9134 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42203000 1907.9565 10418.0390 6934.1326 91.3932 -81324.9514 512.7660 0.0000 0.0000 24529.1892 -36931.4749 311.7201 -61460.6641 -36751.9715 310.8426 -90.5628 -73.2409 349803.4897 -13.9589 -14.1668 PRESSURE: 42203500 488.683 30.4229 116.552 30.4229 -104.171 193.127 116.552 193.127 891.646 GPRESSURE: 42203500 548.757 272.032 32.5863 -234.541 -113.558 335.098 175.332 62.159 866.943 PRESSAVG: 42203500 -65.8087 16.744 16.1351 16.744 26.3064 28.3245 16.1351 28.3245 -14.3972 GPRESSAVG: 42203500 -64.6549 15.6387 13.7479 16.8333 26.0905 26.9759 15.7525 28.9641 -12.9371 TIMING: 42203500 CPU: 34054.7, 0.00960914/step Wall: 34054.7, 0.00960914/step, 20.8105 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42203500 1875.9355 10463.4796 6859.9264 101.4347 -81380.1472 648.4363 0.0000 0.0000 24233.8832 -37197.0514 307.9673 -61430.9347 -37026.3651 310.0558 425.3860 434.0472 349448.7750 -17.9665 -17.1672 PRESSURE: 42204000 -174.737 71.9883 -89.0761 71.9883 -86.2689 -391.647 -89.0761 -391.647 375.513 GPRESSURE: 42204000 -46.0522 -40.7778 -215.404 158.605 -66.3332 -358.173 -156.556 -202.966 292.007 PRESSAVG: 42204000 -36.0786 6.85772 7.16696 6.85772 32.2854 36.7654 7.16696 36.7654 2.79043 GPRESSAVG: 42204000 -35.4969 6.6997 7.64727 7.62245 31.1845 38 5.32196 37.6594 2.98402 TIMING: 42204000 CPU: 34059.6, 0.0096896/step Wall: 34059.6, 0.0096896/step, 20.9834 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42204000 1925.3968 10436.2366 6930.2590 91.5087 -81406.2798 548.2448 0.0000 0.0000 24239.7006 -37234.9333 308.0413 -61474.6339 -37064.6263 308.9809 38.1692 59.8738 348990.9696 -0.3342 -0.4428 LDB: ============= START OF LOAD BALANCING ============== 34062.7 LDB: ============== END OF LOAD BALANCING =============== 34062.7 LDB: =============== DONE WITH MIGRATION ================ 34062.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34063.1 LDB: Largest compute 2527 load 0.045800 is 13.8% of average load 0.331022 LDB: Average compute 0.012458 is 3.8% of average load 0.331022 LDB: TIME 34063.1 LOAD: AVG 0.331022 MAX 0.357541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34063.1 LOAD: AVG 0.331022 MAX 0.357541 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34063.1 LOAD: AVG 0.331022 MAX 0.350126 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34063.1 LDB: =============== DONE WITH MIGRATION ================ 34063.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42204500 -122.505 63.2184 -452.447 63.2184 -275.706 -9.02538 -452.447 -9.02538 -601.644 GPRESSURE: 42204500 -185.345 -37.9471 -486.562 -46.8816 -300.555 -6.73667 -381.823 -44.2792 -469.231 PRESSAVG: 42204500 -16.8 -14.756 10.0175 -14.756 70.0898 40.488 10.0175 40.488 10.5245 GPRESSAVG: 42204500 -17.0092 -14.0472 8.64934 -14.9731 70.235 39.2755 11.558 40.739 11.2178 TIMING: 42204500 CPU: 34064.4, 0.00966249/step Wall: 34064.4, 0.00966249/step, 20.9233 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42204500 1913.2324 10504.1205 6968.7698 90.3280 -81323.5406 566.5053 0.0000 0.0000 24405.6078 -36874.9767 310.1496 -61280.5845 -36694.5172 311.1099 -333.2851 -318.3768 350249.6575 21.2715 21.4812 PRESSURE: 42205000 159.757 -43.3803 -123.229 -43.3803 624.755 -113.569 -123.229 -113.569 -921.566 GPRESSURE: 42205000 140.19 116.612 -56.587 -109.21 539.603 -136.207 -94.7431 -118.318 -709.266 PRESSAVG: 42205000 -72.0876 -106.512 -39.5698 -106.512 20.6126 -26.9287 -39.5698 -26.9287 -7.65463 GPRESSAVG: 42205000 -72.1645 -106.376 -38.5675 -107.037 19.7251 -25.8855 -39.0601 -27.0062 -6.43226 TIMING: 42205000 CPU: 34069.2, 0.00964557/step Wall: 34069.2, 0.00964557/step, 20.8853 hours remaining, 3932.792969 MB of memory 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 1905.4892 10460.9087 6975.4734 100.8389 -81519.4399 713.8375 0.0000 0.0000 24433.8675 -36929.0246 310.5088 -61362.8921 -36752.2659 310.8083 -45.6845 -9.8244 349501.9809 -19.7099 -19.6239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42205000 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: 42205500 -108.145 -341.672 -4.69246 -341.672 68.949 -116.125 -4.69246 -116.125 -181.328 GPRESSURE: 42205500 -89.7048 -370.61 -179.695 -6.66546 14.1705 -30.6781 -122.896 27.2927 -159.008 PRESSAVG: 42205500 28.6311 -38.6055 -12.6763 -38.6055 -68.7199 54.2191 -12.6763 54.2191 26.5383 GPRESSAVG: 42205500 27.049 -37.579 -12.7452 -37.3922 -68.7753 55.0686 -12.287 55.3976 27.1988 TIMING: 42205500 CPU: 34074.1, 0.00965687/step Wall: 34074.1, 0.00965687/step, 20.9085 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42205500 1939.7628 10458.3064 6893.5657 81.8465 -81752.1916 757.0310 0.0000 0.0000 24356.2769 -37265.4025 309.5227 -61621.6793 -37091.0717 309.7761 -73.5078 -78.1806 350574.4131 -4.5169 -4.8425 LDB: ============= START OF LOAD BALANCING ============== 34078.2 LDB: ============== END OF LOAD BALANCING =============== 34078.2 LDB: =============== DONE WITH MIGRATION ================ 34078.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34078.6 LDB: Largest compute 2527 load 0.043502 is 13.2% of average load 0.330698 LDB: Average compute 0.012490 is 3.8% of average load 0.330698 LDB: TIME 34078.6 LOAD: AVG 0.330698 MAX 0.355495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34078.6 LOAD: AVG 0.330698 MAX 0.355495 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34078.6 LOAD: AVG 0.330698 MAX 0.349935 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34078.6 LDB: =============== DONE WITH MIGRATION ================ 34078.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42206000 -303.585 222.231 22.6461 222.231 419.836 2.45043 22.6461 2.45043 -447.237 GPRESSURE: 42206000 -246.002 155.228 -32.6137 238.504 346.599 26.1258 -93.9162 -213.092 -384.682 PRESSAVG: 42206000 -7.42055 25.5112 -37.5784 25.5112 6.18741 -29.1085 -37.5784 -29.1085 6.34069 GPRESSAVG: 42206000 -7.18386 25.4689 -35.6683 24.7126 5.98025 -31.1698 -38.9036 -31.2871 6.16724 TIMING: 42206000 CPU: 34078.9, 0.0097211/step Wall: 34078.9, 0.0097211/step, 21.0462 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42206000 1898.2925 10514.5518 6870.8650 89.5886 -81409.4135 526.6838 0.0000 0.0000 24277.9294 -37231.5025 308.5271 -61509.4318 -37062.3318 308.5906 -110.3284 -94.6947 349505.0899 1.7025 1.6545 PRESSURE: 42206500 53.3999 460.075 -4.97542 460.075 81.9272 113.026 -4.97542 113.026 24.5407 GPRESSURE: 42206500 114.783 543.635 24.2309 436.16 -40.5238 99.3089 74.1302 59.8201 47.7775 PRESSAVG: 42206500 38.1497 23.1065 6.9202 23.1065 49.3377 64.144 6.9202 64.144 30.5046 GPRESSAVG: 42206500 36.638 22.6633 7.12213 27.626 50.2121 63.5442 7.84714 63.7549 30.0431 TIMING: 42206500 CPU: 34083.8, 0.00966465/step Wall: 34083.8, 0.00966465/step, 20.9226 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42206500 1864.7726 10427.7712 6888.9162 101.5615 -81273.5039 624.9711 0.0000 0.0000 24428.9924 -36936.5189 310.4468 -61365.5113 -36758.8817 309.2864 53.2893 40.6787 349908.5626 39.3307 38.9644 PRESSURE: 42207000 110.118 185.156 240.314 185.156 716.704 142.761 240.314 142.761 280.674 GPRESSURE: 42207000 228.057 50.4962 380.694 153.901 817.209 161.006 116.33 212.422 135.646 PRESSAVG: 42207000 -31.7201 8.48811 -28.7143 8.48811 -37.0094 -3.96408 -28.7143 -3.96408 -32.5118 GPRESSAVG: 42207000 -31.3268 10.1318 -31.1635 6.4585 -38.0405 -4.18499 -28.14 -1.93971 -32.0025 TIMING: 42207000 CPU: 34088.6, 0.00972521/step Wall: 34088.6, 0.00972521/step, 21.0524 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42207000 1907.4960 10507.6955 6933.1107 95.9251 -81397.7057 684.6338 0.0000 0.0000 24164.8812 -37103.9632 307.0905 -61268.8444 -36931.8156 309.7304 369.1650 393.6374 350579.3984 -33.7471 -33.7899 LDB: ============= START OF LOAD BALANCING ============== 34093.7 LDB: ============== END OF LOAD BALANCING =============== 34093.7 LDB: =============== DONE WITH MIGRATION ================ 34093.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34094.1 LDB: Largest compute 2562 load 0.043257 is 13.1% of average load 0.329355 LDB: Average compute 0.012435 is 3.8% of average load 0.329355 LDB: TIME 34094.1 LOAD: AVG 0.329355 MAX 0.354227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34094.1 LOAD: AVG 0.329355 MAX 0.354227 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34094.1 LOAD: AVG 0.329355 MAX 0.348674 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34094.1 LDB: =============== DONE WITH MIGRATION ================ 34094.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42207500 465.968 -197.902 -237.498 -197.902 612.315 -62.5874 -237.498 -62.5874 493.655 GPRESSURE: 42207500 542.804 -199.265 -262.302 -33.9937 690.514 -89.5411 -78.027 -102.501 372.707 PRESSAVG: 42207500 25.4489 -11.3097 14.4159 -11.3097 4.6195 56.8947 14.4159 56.8947 -13.83 GPRESSAVG: 42207500 26.0795 -12.2409 16.4352 -10.5389 4.79566 58.8538 14.7093 56.3662 -15.4321 TIMING: 42207500 CPU: 34093.5, 0.00967285/step Wall: 34093.5, 0.00967285/step, 20.9377 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42207500 1905.2526 10394.0522 6903.1315 88.5795 -81521.1629 739.2981 0.0000 0.0000 24521.1280 -36969.7211 311.6177 -61490.8491 -36789.7981 309.3252 523.9793 535.3416 350325.8045 5.4128 5.1477 PRESSURE: 42208000 427.903 -262.303 -194.977 -262.303 -108.789 -152.367 -194.977 -152.367 -448.505 GPRESSURE: 42208000 356.255 -186.9 -31.4409 -117.043 -66.4543 -151.649 -282.309 -82.2624 -320.253 PRESSAVG: 42208000 21.5246 -27.2097 -34.4268 -27.2097 4.27463 52.6904 -34.4268 52.6904 10.5203 GPRESSAVG: 42208000 20.8333 -28.0737 -34.4295 -27.2293 4.16784 51.4939 -35.3135 50.8482 11.2681 TIMING: 42208000 CPU: 34098.3, 0.00961081/step Wall: 34098.3, 0.00961081/step, 20.8021 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42208000 1923.4714 10537.4402 6853.1124 105.5883 -81577.9824 758.4603 0.0000 0.0000 24555.8133 -36844.0965 312.0585 -61399.9098 -36662.8413 310.6037 -43.1303 -10.1509 349905.0532 12.1065 12.0897 PRESSURE: 42208500 123.85 387.153 89.3304 387.153 280.795 -143.709 89.3304 -143.709 -645.334 GPRESSURE: 42208500 54.0301 177.756 18.4325 366.259 389.114 -226.601 19.1664 -170.4 -676.467 PRESSAVG: 42208500 46.0789 80.6095 -61.4421 80.6095 -42.8453 29.6124 -61.4421 29.6124 11.153 GPRESSAVG: 42208500 46.0036 80.5039 -60.7062 81.9456 -41.1754 31.048 -61.431 28.927 9.95436 TIMING: 42208500 CPU: 34103.1, 0.00961946/step Wall: 34103.1, 0.00961946/step, 20.8195 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42208500 1879.1286 10507.9539 6850.1491 87.5915 -81202.5053 518.3465 0.0000 0.0000 24181.7054 -37177.6303 307.3043 -61359.3357 -36997.1243 309.5953 -80.2297 -77.7744 352636.3597 4.7955 4.9275 LDB: ============= START OF LOAD BALANCING ============== 34109.1 LDB: ============== END OF LOAD BALANCING =============== 34109.1 LDB: =============== DONE WITH MIGRATION ================ 34109.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34109.5 LDB: Largest compute 116 load 0.042782 is 13.0% of average load 0.328752 LDB: Average compute 0.012460 is 3.8% of average load 0.328752 LDB: TIME 34109.5 LOAD: AVG 0.328752 MAX 0.354715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34109.5 LOAD: AVG 0.328752 MAX 0.354715 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34109.5 LOAD: AVG 0.328752 MAX 0.347867 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34109.5 LDB: =============== DONE WITH MIGRATION ================ 34109.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42209000 -252.743 -372.236 -7.93608 -372.236 -110.189 -108.425 -7.93608 -108.425 11.1764 GPRESSURE: 42209000 -76.6066 -385.478 -65.6781 -256.886 -165.775 -105.162 135.489 -52.4072 -56.4029 PRESSAVG: 42209000 -0.701624 42.1128 27.1742 42.1128 -24.201 -12.9227 27.1742 -12.9227 -12.6151 GPRESSAVG: 42209000 -0.25412 41.4389 26.7107 42.5705 -23.3838 -12.2974 28.7474 -13.1206 -13.2833 TIMING: 42209000 CPU: 34107.9, 0.00966243/step Wall: 34107.9, 0.00966243/step, 20.9111 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42209000 1937.9255 10393.9687 6870.7796 84.2134 -81622.8011 744.1512 0.0000 0.0000 24499.7272 -37092.0353 311.3457 -61591.7626 -36912.5758 309.7181 -117.2519 -99.5948 349423.5554 -12.5059 -12.3070 PRESSURE: 42209500 228.005 -399.82 107.887 -399.82 -218.671 -332.861 107.887 -332.861 164.271 GPRESSURE: 42209500 317.017 -384.106 97.4593 -273.843 -75.4191 -269.867 61.7309 -335.933 57.6219 PRESSAVG: 42209500 -23.2895 10.145 -39.7736 10.145 25.9223 4.18798 -39.7736 4.18798 -32.7715 GPRESSAVG: 42209500 -22.4807 8.37854 -39.9637 9.68234 24.1703 4.42891 -37.9478 4.50517 -32.1357 TIMING: 42209500 CPU: 34112.7, 0.00959461/step Wall: 34112.7, 0.00959461/step, 20.763 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42209500 1933.5554 10395.1883 6848.9017 77.9189 -81515.6397 583.0086 0.0000 0.0000 24358.4402 -37318.6267 309.5502 -61677.0669 -37137.6738 308.9716 57.8681 99.7400 349347.8878 -10.0463 -10.1487 PRESSURE: 42210000 46.2791 62.3706 11.0684 62.3706 15.6905 141.984 11.0684 141.984 332.68 GPRESSURE: 42210000 -15.8298 124.017 2.12213 -65.996 159.537 264.348 34.6394 125.672 296.222 PRESSAVG: 42210000 10.565 -19.562 -4.43235 -19.562 26.1872 -22.0096 -4.43235 -22.0096 -18.9971 GPRESSAVG: 42210000 10.9032 -16.9471 -3.23361 -20.0941 25.7778 -23.7258 -5.30347 -22.2902 -20.2238 TIMING: 42210000 CPU: 34117.5, 0.00964104/step Wall: 34117.5, 0.00964104/step, 20.8621 hours remaining, 3932.792969 MB of memory 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 1882.1518 10470.3796 6897.7026 96.3828 -81606.3145 639.3850 0.0000 0.0000 24345.8200 -37274.4927 309.3898 -61620.3128 -37096.6516 309.3494 131.5498 146.6429 348779.2544 5.9184 5.4857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42210000 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: 42210500 233.897 -89.1375 -102.269 -89.1375 397.212 -96.9127 -102.269 -96.9127 -40.4441 GPRESSURE: 42210500 353.032 -97.6485 -170.712 -35.2088 256.906 -41.8412 -63.4829 -70.4977 -17.4477 PRESSAVG: 42210500 39.8066 -38.0452 -23.4194 -38.0452 -21.6027 -42.2384 -23.4194 -42.2384 36.1736 GPRESSAVG: 42210500 40.4864 -38.157 -24.6309 -33.4387 -22.2477 -42.8808 -22.056 -42.96 37.5726 TIMING: 42210500 CPU: 34122.3, 0.00963555/step Wall: 34122.3, 0.00963555/step, 20.8489 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42210500 1922.4578 10412.2340 6860.2483 90.6309 -81553.7558 741.7552 0.0000 0.0000 24324.4818 -37201.9478 309.1187 -61526.4296 -37010.1777 310.0173 196.8885 197.4968 348815.0986 18.1259 18.6038 LDB: ============= START OF LOAD BALANCING ============== 34124.5 LDB: ============== END OF LOAD BALANCING =============== 34124.5 LDB: =============== DONE WITH MIGRATION ================ 34124.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34124.9 LDB: Largest compute 2561 load 0.043751 is 13.3% of average load 0.329890 LDB: Average compute 0.012484 is 3.8% of average load 0.329890 LDB: TIME 34124.9 LOAD: AVG 0.32989 MAX 0.356623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34124.9 LOAD: AVG 0.32989 MAX 0.356623 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34124.9 LOAD: AVG 0.32989 MAX 0.348883 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34124.9 LDB: =============== DONE WITH MIGRATION ================ 34124.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42211000 -338.473 363.627 33.8361 363.627 -96.8711 -9.91487 33.8361 -9.91487 512.192 GPRESSURE: 42211000 -290.434 99.0578 36.0295 239.577 -79.5121 4.89398 -47.6409 -63.6677 456.078 PRESSAVG: 42211000 -13.941 58.1535 -3.31854 58.1535 9.95888 35.0912 -3.31854 35.0912 -27.0745 GPRESSAVG: 42211000 -13.8005 58.3402 -3.46477 56.8678 9.60603 35.0935 -3.46293 36.011 -24.55 TIMING: 42211000 CPU: 34127.2, 0.00961469/step Wall: 34127.2, 0.00961469/step, 20.8024 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42211000 1894.1237 10377.0466 6900.3479 100.1215 -81502.2010 654.4041 0.0000 0.0000 24346.8886 -37229.2686 309.4034 -61576.1571 -37042.4416 309.3470 25.6159 28.7108 350250.0784 -10.3522 -9.5815 PRESSURE: 42211500 168.096 -162.337 -116.986 -162.337 27.9228 -52.985 -116.986 -52.985 73.8077 GPRESSURE: 42211500 247.984 -190.093 -39.5789 -294.394 63.0009 50.196 -157.938 -146.678 11.1006 PRESSAVG: 42211500 59.5112 -23.3358 -72.8909 -23.3358 -50.8791 17.8582 -72.8909 17.8582 27.5183 GPRESSAVG: 42211500 57.6102 -22.9462 -72.1659 -26.2613 -48.7764 19.1034 -72.4991 19.0875 27.3234 TIMING: 42211500 CPU: 34131.9, 0.00952257/step Wall: 34131.9, 0.00952257/step, 20.6018 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42211500 1914.7109 10500.7527 6881.9910 92.8131 -81230.2822 584.8622 0.0000 0.0000 24350.3987 -36904.7537 309.4480 -61255.1524 -36736.4115 310.3292 89.9421 107.3620 351119.2620 12.0501 12.0524 PRESSURE: 42212000 -580.131 194.615 335.379 194.615 -493.837 111.281 335.379 111.281 -26.341 GPRESSURE: 42212000 -687.883 181.511 228.665 145.404 -377.629 331.363 463.752 146.988 2.38051 PRESSAVG: 42212000 -11.1906 18.4963 -23.4912 18.4963 5.46444 -15.6169 -23.4912 -15.6169 1.83688 GPRESSAVG: 42212000 -12.6491 17.4339 -23.0729 20.2401 1.73681 -15.7284 -23.7242 -18.2857 1.91353 TIMING: 42212000 CPU: 34136.7, 0.00953527/step Wall: 34136.7, 0.00953527/step, 20.628 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42212000 1935.6702 10372.8414 6838.0422 81.2895 -81229.1475 484.9027 0.0000 0.0000 24508.3475 -37008.0541 311.4553 -61516.4016 -36819.2022 311.0551 -366.7697 -354.3773 351529.0457 -1.2964 -2.9996 LDB: ============= START OF LOAD BALANCING ============== 34139.8 LDB: ============== END OF LOAD BALANCING =============== 34139.8 LDB: =============== DONE WITH MIGRATION ================ 34139.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34140.2 LDB: Largest compute 109 load 0.046546 is 14.2% of average load 0.328555 LDB: Average compute 0.012425 is 3.8% of average load 0.328555 LDB: TIME 34140.2 LOAD: AVG 0.328555 MAX 0.354585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34140.2 LOAD: AVG 0.328555 MAX 0.354585 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34140.2 LOAD: AVG 0.328555 MAX 0.348084 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34140.2 LDB: =============== DONE WITH MIGRATION ================ 34140.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42212500 285.699 -342.015 -217.228 -342.015 -115.586 352.439 -217.228 352.439 457.52 GPRESSURE: 42212500 225.928 -337.315 -299.16 -315.962 5.74604 293.531 -133.464 420.876 440.313 PRESSAVG: 42212500 24.761 -15.1704 -58.186 -15.1704 -35.1949 42.165 -58.186 42.165 23.4574 GPRESSAVG: 42212500 24.4141 -13.0774 -57.1951 -16.2828 -34.6327 42.2896 -56.6714 42.845 23.5243 TIMING: 42212500 CPU: 34141.5, 0.00958131/step Wall: 34141.5, 0.00958131/step, 20.7262 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42212500 1906.9181 10515.4726 6871.8238 94.9904 -81320.7817 580.1498 0.0000 0.0000 24413.7694 -36937.6576 310.2534 -61351.4269 -36777.0440 310.0332 209.2109 223.9956 350456.7854 4.3412 4.4352 PRESSURE: 42213000 -374.468 -163.756 -59.1432 -163.756 -460.445 50.9979 -59.1432 50.9979 0.825185 GPRESSURE: 42213000 -65.3561 -38.5176 -101.961 -185.634 -548.729 -57.5156 31.5569 87.7571 -130.2 PRESSAVG: 42213000 110.729 -53.0215 -8.10261 -53.0215 -93.1829 40.9045 -8.10261 40.9045 13.5152 GPRESSAVG: 42213000 112.3 -53.9415 -8.75369 -52.5999 -93.1298 39.8389 -8.23676 40.0308 14.266 TIMING: 42213000 CPU: 34146.3, 0.0095792/step Wall: 34146.3, 0.0095792/step, 20.7203 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42213000 1924.3679 10475.4706 6860.0398 104.3089 -81076.7533 535.7915 0.0000 0.0000 24705.8914 -36470.8832 313.9657 -61176.7746 -36282.5494 312.0357 -278.0293 -248.0951 351484.2121 10.3538 11.1455 PRESSURE: 42213500 263.19 -152.372 -43.3036 -152.372 140.469 -203.448 -43.3036 -203.448 -59.505 GPRESSURE: 42213500 212.601 -139.106 -45.3834 -182.769 97.6559 -65.9729 -239.773 -180.613 124.288 PRESSAVG: 42213500 22.1747 -9.85786 -50.0827 -9.85786 -22.3023 -20.5298 -50.0827 -20.5298 -10.8659 GPRESSAVG: 42213500 22.7679 -9.88913 -48.3802 -10.4419 -23.3127 -19.8076 -51.2457 -18.9422 -9.2462 TIMING: 42213500 CPU: 34151.1, 0.00963304/step Wall: 34151.1, 0.00963304/step, 20.8355 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42213500 1923.7124 10464.3461 6872.9199 88.1119 -81256.5271 518.0747 0.0000 0.0000 24407.3622 -36982.0000 310.1719 -61389.3621 -36802.2573 310.6868 114.7181 144.8483 348944.4561 -3.6645 -3.2637 LDB: ============= START OF LOAD BALANCING ============== 34155.2 LDB: ============== END OF LOAD BALANCING =============== 34155.2 LDB: =============== DONE WITH MIGRATION ================ 34155.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34155.6 LDB: Largest compute 2514 load 0.043584 is 13.2% of average load 0.329757 LDB: Average compute 0.012431 is 3.8% of average load 0.329757 LDB: TIME 34155.6 LOAD: AVG 0.329757 MAX 0.352954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34155.6 LOAD: AVG 0.329757 MAX 0.352954 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34155.6 LOAD: AVG 0.329757 MAX 0.349156 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34155.6 LDB: =============== DONE WITH MIGRATION ================ 34155.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42214000 147.898 -312.614 -408.012 -312.614 155.639 198.053 -408.012 198.053 335.65 GPRESSURE: 42214000 158.055 -110.835 -498.7 -329.828 253.105 183.403 -476.409 115.192 300.032 PRESSAVG: 42214000 32.4779 -24.5742 -8.66847 -24.5742 -34.3806 20.4974 -8.66847 20.4974 -1.66051 GPRESSAVG: 42214000 34.048 -24.4573 -7.71502 -24.9682 -33.9759 20.819 -6.40677 19.4141 -2.52722 TIMING: 42214000 CPU: 34155.9, 0.00966307/step Wall: 34155.9, 0.00966307/step, 20.8991 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42214000 1937.3622 10369.6733 6856.5812 86.9444 -81508.0900 772.4527 0.0000 0.0000 24193.7808 -37291.2954 307.4577 -61485.0762 -37115.2132 310.1440 213.0623 237.0641 350338.4169 -1.1877 -0.8184 PRESSURE: 42214500 -244.959 -42.0752 122.124 -42.0752 -490.927 -128.762 122.124 -128.762 38.4186 GPRESSURE: 42214500 -215.276 19.9215 132.392 110.93 -431.239 -74.5776 268.79 13.3679 38.2728 PRESSAVG: 42214500 23.9073 -43.8572 -0.488752 -43.8572 -42.7597 -8.62421 -0.488752 -8.62421 9.48844 GPRESSAVG: 42214500 24.9735 -43.4483 -1.20065 -43.8192 -42.3287 -9.15428 -0.538129 -8.21772 7.91785 TIMING: 42214500 CPU: 34160.7, 0.00958827/step Wall: 34160.7, 0.00958827/step, 20.736 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42214500 1861.8736 10485.5951 6857.6492 88.6768 -81550.9817 567.2770 0.0000 0.0000 24570.3467 -37119.5632 312.2432 -61689.9099 -36944.4028 309.2993 -232.4890 -202.7473 350316.8093 -3.1213 -3.1458 PRESSURE: 42215000 254.039 -50.8857 110.588 -50.8857 178.639 14.9273 110.588 14.9273 -541.332 GPRESSURE: 42215000 246.168 -127.987 61.4031 -130.278 211.153 -62.7564 317.277 -295.084 -550.868 PRESSAVG: 42215000 88.3737 -45.3663 -46.9997 -45.3663 -15.5283 38.7871 -46.9997 38.7871 21.0591 GPRESSAVG: 42215000 89.8783 -45.4904 -45.8446 -44.8598 -14.3931 37.5133 -48.6045 40.9618 19.2682 TIMING: 42215000 CPU: 34165.5, 0.00961971/step Wall: 34165.5, 0.00961971/step, 20.8026 hours remaining, 3932.792969 MB of memory 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 1929.7697 10518.9170 6842.5674 87.1289 -81812.4590 796.9726 0.0000 0.0000 24426.8905 -37210.2129 310.4201 -61637.1034 -37035.0570 310.0114 -36.2183 -31.1824 349461.1216 31.3015 31.5845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42215000 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 LDB: ============= START OF LOAD BALANCING ============== 34170.6 LDB: ============== END OF LOAD BALANCING =============== 34170.6 LDB: =============== DONE WITH MIGRATION ================ 34170.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34171 LDB: Largest compute 78 load 0.042922 is 12.9% of average load 0.331938 LDB: Average compute 0.012460 is 3.8% of average load 0.331938 LDB: TIME 34171 LOAD: AVG 0.331938 MAX 0.352075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34171 LOAD: AVG 0.331938 MAX 0.352075 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34171 LOAD: AVG 0.331938 MAX 0.35025 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34171 LDB: =============== DONE WITH MIGRATION ================ 34171 Info: useSync: 1 useProxySync: 0 PRESSURE: 42215500 289.25 277.471 282.601 277.471 -81.4355 27.0198 282.601 27.0198 -204.78 GPRESSURE: 42215500 348.639 268.678 272.82 131.156 -83.1531 55.1972 191.002 -106.069 -161.767 PRESSAVG: 42215500 59.8501 -25.0391 22.9651 -25.0391 -42.7218 -2.65824 22.9651 -2.65824 -3.06067 GPRESSAVG: 42215500 60.6311 -24.4598 22.1364 -25.6347 -42.8826 -1.1531 21.0492 -3.04931 -3.23898 TIMING: 42215500 CPU: 34170.4, 0.00971915/step Wall: 34170.4, 0.00971916/step, 21.0163 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42215500 1842.2016 10475.7552 6897.8192 92.4303 -81440.7651 615.3808 0.0000 0.0000 24110.1793 -37406.9987 306.3953 -61517.1780 -37233.9416 309.3574 1.0113 34.5729 350074.5671 4.6892 4.8365 PRESSURE: 42216000 335.351 96.5033 60.4028 96.5033 -406.778 -107.933 60.4028 -107.933 -213.64 GPRESSURE: 42216000 293.595 86.6251 -13.6942 84.9907 -224.537 -194.518 154.817 -75.709 -203.853 PRESSAVG: 42216000 53.8108 -9.96775 10.3679 -9.96775 -33.4934 43.0395 10.3679 43.0395 16.6114 GPRESSAVG: 42216000 51.8889 -7.44448 9.06881 -9.57405 -30.2191 42.8507 12.3648 43.6215 14.8783 TIMING: 42216000 CPU: 34175.2, 0.00966174/step Wall: 34175.2, 0.00966174/step, 20.8908 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42216000 1870.4373 10353.7947 6869.4477 88.1194 -81616.5689 679.3234 0.0000 0.0000 24441.0225 -37314.4239 310.5997 -61755.4464 -37132.2651 309.3226 -95.0221 -44.9318 348838.8293 12.3096 12.1827 PRESSURE: 42216500 -816.749 -235.271 46.4969 -235.271 -59.4879 -4.14527 46.4969 -4.14527 171.969 GPRESSURE: 42216500 -628.043 -109.984 162.876 -78.88 -192.027 103.755 -24.1993 64.788 238.279 PRESSAVG: 42216500 126.203 18.3185 -10.2327 18.3185 -82.8947 75.3111 -10.2327 75.3111 -0.726884 GPRESSAVG: 42216500 124.406 20.4974 -9.71627 17.874 -82.7569 75.7811 -11.0858 73.3245 0.536979 TIMING: 42216500 CPU: 34180, 0.00967883/step Wall: 34180, 0.00967883/step, 20.9264 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42216500 1891.0742 10462.1085 6824.2921 90.6452 -81545.6455 570.5913 0.0000 0.0000 24465.4168 -37241.5173 310.9097 -61706.9341 -37064.1641 309.5088 -234.7561 -193.9304 349758.3416 14.1937 14.0619 LDB: ============= START OF LOAD BALANCING ============== 34186.1 LDB: ============== END OF LOAD BALANCING =============== 34186.1 LDB: =============== DONE WITH MIGRATION ================ 34186.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34186.5 LDB: Largest compute 2562 load 0.042835 is 12.9% of average load 0.330901 LDB: Average compute 0.012476 is 3.8% of average load 0.330901 LDB: TIME 34186.5 LOAD: AVG 0.330901 MAX 0.362539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34186.5 LOAD: AVG 0.330901 MAX 0.362539 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34186.5 LOAD: AVG 0.330901 MAX 0.350272 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34186.5 LDB: =============== DONE WITH MIGRATION ================ 34186.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42217000 -223.046 -211.624 61.3998 -211.624 -223.195 24.1125 61.3998 24.1125 -69.5216 GPRESSURE: 42217000 -256.002 -213.435 -8.39846 -191.425 -261.555 -150.553 212.415 63.636 26.5281 PRESSAVG: 42217000 -41.7583 -50.5729 -34.9959 -50.5729 2.86337 -34.2787 -34.9959 -34.2787 -3.7456 GPRESSAVG: 42217000 -40.0518 -51.6885 -35.5287 -50.8655 3.0941 -35.2671 -34.7587 -33.3452 -5.15829 TIMING: 42217000 CPU: 34184.9, 0.0097019/step Wall: 34184.9, 0.0097019/step, 20.975 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42217000 1840.3830 10364.6196 6822.2587 84.7789 -81275.1848 541.9502 0.0000 0.0000 24299.1587 -37322.0357 308.7969 -61621.1944 -37150.9042 308.9049 -171.9209 -163.6763 350104.3119 -14.2135 -14.0387 PRESSURE: 42217500 -435.777 -131.274 81.9363 -131.274 -357.976 -56.7944 81.9363 -56.7944 174.657 GPRESSURE: 42217500 -484.117 -125.23 18.1511 -2.90605 -373.794 -74.4526 90.7172 -100.72 228.397 PRESSAVG: 42217500 42.056 22.2186 -6.65946 22.2186 -47.9061 21.7239 -6.65946 21.7239 4.30064 GPRESSAVG: 42217500 41.2134 24.4932 -6.79761 24.5734 -47.8397 22.4868 -6.78884 19.5372 3.59804 TIMING: 42217500 CPU: 34189.7, 0.00967742/step Wall: 34189.7, 0.00967741/step, 20.9207 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42217500 1883.3966 10430.1373 6835.1523 90.0158 -81273.5866 355.2736 0.0000 0.0000 24460.2833 -37219.3276 310.8445 -61679.6109 -37041.3498 309.2543 -206.3655 -209.8381 349709.4566 -0.5165 -1.0094 PRESSURE: 42218000 -310.405 -300.567 -14.0407 -300.567 -231.395 199.013 -14.0407 199.013 -317.972 GPRESSURE: 42218000 -323.566 -46.9872 -36.5164 -339.913 -134.699 243.594 43.8236 267.256 -319.445 PRESSAVG: 42218000 8.38402 -46.6845 -31.4897 -46.6845 -63.6262 13.4179 -31.4897 13.4179 -16.6707 GPRESSAVG: 42218000 8.40498 -48.8293 -32.0098 -48.0697 -63.3214 15.2389 -32.0197 14.411 -16.6552 TIMING: 42218000 CPU: 34194.6, 0.00964902/step Wall: 34194.6, 0.00964902/step, 20.858 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42218000 1907.0683 10588.9413 6823.4565 91.3753 -81469.4212 570.5994 0.0000 0.0000 24534.0495 -36953.9310 311.7819 -61487.9805 -36783.3502 310.3000 -286.5903 -259.2367 349243.8056 -23.9710 -23.8572 PRESSURE: 42218500 -222.798 53.8954 -38.4178 53.8954 -315.596 304.861 -38.4178 304.861 -862.851 GPRESSURE: 42218500 -427.147 68.7325 4.60591 103.039 -209.729 170.358 -1.39656 262.782 -696.035 PRESSAVG: 42218500 4.40956 5.68244 2.56304 5.68244 -55.3912 47.6029 2.56304 47.6029 31.2387 GPRESSAVG: 42218500 4.46254 3.81221 4.01263 5.58848 -56.8777 45.7054 2.59443 47.2449 31.8144 TIMING: 42218500 CPU: 34199.4, 0.00964073/step Wall: 34199.4, 0.00964073/step, 20.8387 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42218500 1892.9607 10413.6200 6850.0717 101.5839 -81161.6350 420.6370 0.0000 0.0000 24303.1747 -37179.5871 308.8479 -61482.7618 -36996.9376 310.5880 -467.0816 -444.3036 350524.7875 -6.5810 -6.8669 LDB: ============= START OF LOAD BALANCING ============== 34201.6 LDB: ============== END OF LOAD BALANCING =============== 34201.6 LDB: =============== DONE WITH MIGRATION ================ 34201.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34202 LDB: Largest compute 2527 load 0.043708 is 13.3% of average load 0.329820 LDB: Average compute 0.012465 is 3.8% of average load 0.329820 LDB: TIME 34202 LOAD: AVG 0.32982 MAX 0.361484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34202 LOAD: AVG 0.32982 MAX 0.361484 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34202 LOAD: AVG 0.32982 MAX 0.348995 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34202 LDB: =============== DONE WITH MIGRATION ================ 34202 Info: useSync: 1 useProxySync: 0 PRESSURE: 42219000 410.972 -480.025 -29.2611 -480.025 130.827 93.0214 -29.2611 93.0214 386.558 GPRESSURE: 42219000 447.159 -316.426 -164.772 -394.136 172.999 170.147 78.8169 160.286 364.304 PRESSAVG: 42219000 8.4894 -4.58932 -11.0518 -4.58932 -104.061 15.8503 -11.0518 15.8503 13.5328 GPRESSAVG: 42219000 9.26959 -5.12538 -12.2768 -4.02542 -104.414 15.5015 -12.7245 16.2777 13.4493 TIMING: 42219000 CPU: 34204.2, 0.0096232/step Wall: 34204.2, 0.0096232/step, 20.7995 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42219000 1885.7022 10411.8686 6820.2263 92.0370 -81705.7647 954.1933 0.0000 0.0000 24542.7829 -36998.9544 311.8929 -61541.7373 -36818.2509 310.3173 309.4522 328.1541 350060.8756 -27.3462 -27.2316 PRESSURE: 42219500 -362.556 -247.044 41.8521 -247.044 -108.108 -264.176 41.8521 -264.176 1.68715 GPRESSURE: 42219500 -215.716 -410.834 21.1093 -213.27 -135.125 -329.098 -148.316 -24.3072 -99.2856 PRESSAVG: 42219500 27.8363 -25.3957 -46.7836 -25.3957 1.09963 -100.849 -46.7836 -100.849 -6.17545 GPRESSAVG: 42219500 28.8758 -26.2485 -45.6283 -27.1174 1.06948 -99.287 -46.734 -99.3737 -6.85914 TIMING: 42219500 CPU: 34209, 0.00962054/step Wall: 34209, 0.00962054/step, 20.7924 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42219500 1895.2272 10489.0147 6898.1062 93.0190 -81026.9203 429.5349 0.0000 0.0000 24275.5669 -36946.4514 308.4971 -61222.0183 -36763.9694 311.0380 -156.3257 -150.0422 350492.9182 7.5868 7.6954 PRESSURE: 42220000 690.51 150.441 -97.1207 150.441 -33.3262 311.833 -97.1207 311.833 169.624 GPRESSURE: 42220000 610.187 77.4565 -121.937 177.325 0.451845 236.732 -115.4 196.239 213.195 PRESSAVG: 42220000 32.2478 -23.7665 -13.5954 -23.7665 -54.6668 -33.9836 -13.5954 -33.9836 -8.66078 GPRESSAVG: 42220000 29.2831 -21.986 -11.7549 -26.3232 -55.1563 -32.6572 -14.7617 -36.2657 -9.3887 TIMING: 42220000 CPU: 34213.8, 0.00963713/step Wall: 34213.8, 0.00963713/step, 20.8269 hours remaining, 3932.792969 MB of memory 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 1957.3191 10531.8941 6898.9093 74.3462 -81522.7464 691.6519 0.0000 0.0000 24312.5919 -37056.0339 308.9676 -61368.6258 -36882.0167 310.7659 275.6029 274.6113 349327.1887 -10.3600 -11.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42220000 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 LDB: ============= START OF LOAD BALANCING ============== 34217 LDB: ============== END OF LOAD BALANCING =============== 34217 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34217 LDB: ============= START OF LOAD BALANCING ============== 34217.4 LDB: Largest compute 2561 load 0.042885 is 13.0% of average load 0.330886 LDB: Average compute 0.012502 is 3.8% of average load 0.330886 LDB: TIME 34217.4 LOAD: AVG 0.330886 MAX 0.358449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34217.4 LOAD: AVG 0.330886 MAX 0.358449 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34217.4 LOAD: AVG 0.330886 MAX 0.350279 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34217.4 LDB: =============== DONE WITH MIGRATION ================ 34217.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42220500 -128.924 -340.316 -192.914 -340.316 -160.837 -159.263 -192.914 -159.263 14.7585 GPRESSURE: 42220500 -28.5386 -381.257 -17.3395 -439.485 -132.83 -26.298 -155.371 -33.8307 -76.9825 PRESSAVG: 42220500 49.9179 -85.6538 -23.3874 -85.6538 -30.512 46.6238 -23.3874 46.6238 13.5546 GPRESSAVG: 42220500 50.7497 -85.8689 -25.4874 -84.6589 -28.8422 46.9809 -21.1313 47.8032 12.8255 TIMING: 42220500 CPU: 34218.7, 0.00966302/step Wall: 34218.7, 0.00966302/step, 20.8815 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42220500 1844.8296 10400.9896 6925.5822 89.1281 -81738.5761 688.9068 0.0000 0.0000 24544.8804 -37244.2594 311.9195 -61789.1398 -37058.6409 310.3498 -91.6675 -79.4504 348438.8841 10.9868 11.5777 PRESSURE: 42221000 7.73837 -389.984 -190.076 -389.984 609.443 228.849 -190.076 228.849 240.917 GPRESSURE: 42221000 76.1883 -108.317 -149.901 -393.849 612.768 166.931 -92.2448 167.745 213.37 PRESSAVG: 42221000 12.7429 -2.63093 12.7094 -2.63093 -29.787 38.6032 12.7094 38.6032 1.71915 GPRESSAVG: 42221000 12.276 -2.57878 14.0059 -2.38546 -28.0137 41.1075 13.6635 38.3292 1.0891 TIMING: 42221000 CPU: 34223.5, 0.00963102/step Wall: 34223.5, 0.00963102/step, 20.811 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42221000 1890.6877 10374.2322 6914.9450 90.2416 -81523.9753 669.5780 0.0000 0.0000 24600.1859 -36984.1049 312.6224 -61584.2908 -36810.6035 310.4185 286.0328 300.7754 349967.7882 -5.1083 -4.8829 PRESSURE: 42221500 292.745 -306.077 -25.7522 -306.077 -84.6535 -108.041 -25.7522 -108.041 -442.385 GPRESSURE: 42221500 166.927 -113.721 27.7288 -264.533 -6.3749 -7.78605 -48.9582 -92.4314 -396.269 PRESSAVG: 42221500 60.185 -8.15599 -10.4618 -8.15599 -55.9483 59.8114 -10.4618 59.8114 11.1155 GPRESSAVG: 42221500 60.879 -8.85954 -12.7618 -5.49402 -55.9421 58.7193 -9.70428 62.2644 11.4829 TIMING: 42221500 CPU: 34228.3, 0.00963558/step Wall: 34228.3, 0.00963558/step, 20.8195 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42221500 1907.1628 10381.7348 6858.9392 92.2037 -81510.0829 723.8340 0.0000 0.0000 24427.9205 -37118.2879 310.4332 -61546.2084 -36937.3843 310.6083 -78.0980 -78.5723 349196.5019 5.1174 5.4733 LDB: ============= START OF LOAD BALANCING ============== 34232.4 LDB: ============== END OF LOAD BALANCING =============== 34232.4 LDB: =============== DONE WITH MIGRATION ================ 34232.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34232.8 LDB: Largest compute 78 load 0.045661 is 13.9% of average load 0.328562 LDB: Average compute 0.012460 is 3.8% of average load 0.328562 LDB: TIME 34232.8 LOAD: AVG 0.328562 MAX 0.353815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34232.8 LOAD: AVG 0.328562 MAX 0.353815 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34232.8 LOAD: AVG 0.328562 MAX 0.347377 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34232.8 LDB: =============== DONE WITH MIGRATION ================ 34232.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42222000 461.563 -202.643 50.4376 -202.643 -226.838 -19.1795 50.4376 -19.1795 -447.367 GPRESSURE: 42222000 442.718 -183.825 44.1232 -325.426 -51.0726 171.316 51.8687 -50.0865 -521.48 PRESSAVG: 42222000 23.7319 -2.83533 -75.9944 -2.83533 -54.9522 -22.9797 -75.9944 -22.9797 41.8101 GPRESSAVG: 42222000 24.1828 -4.30902 -77.7989 -5.11844 -54.7975 -24.383 -74.6954 -23.6083 42.121 TIMING: 42222000 CPU: 34233.1, 0.00965924/step Wall: 34233.1, 0.00965925/step, 20.8693 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42222000 1937.1491 10457.5849 6873.0409 101.6372 -81510.1110 552.0878 0.0000 0.0000 24422.7100 -37165.9011 310.3670 -61588.6112 -36985.5491 310.8571 -70.8809 -43.2782 348822.8810 3.5299 3.8354 PRESSURE: 42222500 -395.864 204.833 -240.678 204.833 -128.762 8.82495 -240.678 8.82495 284.282 GPRESSURE: 42222500 -193.294 110.695 -194.058 159.768 -139.273 -30.6413 -158.879 -35.8009 173.242 PRESSAVG: 42222500 9.44364 -53.2426 9.67866 -53.2426 -35.0416 -0.6226 9.67866 -0.6226 14.8421 GPRESSAVG: 42222500 10.5445 -53.4935 11.3477 -52.9944 -36.4522 -1.19499 6.71798 -0.9918 14.3747 TIMING: 42222500 CPU: 34238, 0.00969502/step Wall: 34238, 0.00969502/step, 20.9453 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42222500 1902.4636 10551.4850 6857.6298 87.6752 -81534.6728 511.2097 0.0000 0.0000 24387.9271 -37236.2825 309.9250 -61624.2096 -37060.4214 310.2460 -80.1146 -53.1082 349604.4360 -3.5853 -3.8444 PRESSURE: 42223000 166.27 33.4149 456.666 33.4149 819.203 -202.069 456.666 -202.069 442.74 GPRESSURE: 42223000 240.779 -30.5132 414.679 -92.6067 683.838 -369.79 241.088 -26.3249 540.02 PRESSAVG: 42223000 -12.1796 94.7331 0.243494 94.7331 -8.01132 -52.2236 0.243494 -52.2236 -2.16259 GPRESSAVG: 42223000 -13.1168 94.6089 -0.192199 94.3324 -8.78789 -51.2887 -0.658999 -51.1279 -1.18518 TIMING: 42223000 CPU: 34242.8, 0.00971919/step Wall: 34242.8, 0.00971919/step, 20.9961 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42223000 1898.8009 10547.8403 6902.8236 82.5382 -81774.2509 799.6213 0.0000 0.0000 24144.5268 -37398.0999 306.8318 -61542.6267 -37226.6203 309.6548 476.0714 488.2123 349368.3956 -7.4512 -7.6966 LDB: ============= START OF LOAD BALANCING ============== 34247.9 LDB: ============== END OF LOAD BALANCING =============== 34247.9 LDB: =============== DONE WITH MIGRATION ================ 34247.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34248.3 LDB: Largest compute 2562 load 0.046480 is 14.1% of average load 0.330650 LDB: Average compute 0.012457 is 3.8% of average load 0.330650 LDB: TIME 34248.3 LOAD: AVG 0.33065 MAX 0.3552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34248.3 LOAD: AVG 0.33065 MAX 0.3552 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34248.3 LOAD: AVG 0.33065 MAX 0.349756 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34248.3 LDB: =============== DONE WITH MIGRATION ================ 34248.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42223500 -317.951 102.037 85.4342 102.037 195.227 -163.235 85.4342 -163.235 -244.31 GPRESSURE: 42223500 -372.869 83.5249 231.612 109.447 325.1 -92.0042 -8.15005 -38.4491 -239.97 PRESSAVG: 42223500 -34.8771 31.8026 -66.8048 31.8026 8.70082 -19.9684 -66.8048 -19.9684 3.47771 GPRESSAVG: 42223500 -34.7269 31.8162 -66.0089 31.7603 7.00681 -20.2452 -65.3011 -21.3005 2.06462 TIMING: 42223500 CPU: 34247.7, 0.00969347/step Wall: 34247.7, 0.00969347/step, 20.9392 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42223500 1919.5611 10396.0276 6847.7828 91.6252 -81631.2566 669.1889 0.0000 0.0000 24498.0114 -37209.0597 311.3239 -61707.0710 -37023.4734 309.1709 -122.3445 -95.9131 349398.8623 -7.5662 -8.5518 PRESSURE: 42224000 -254.7 -77.1973 -153.051 -77.1973 -93.9322 399.504 -153.051 399.504 447.133 GPRESSURE: 42224000 -269.638 -214.157 -54.7761 -49.9143 -68.4773 346.416 -25.381 172.463 475.362 PRESSAVG: 42224000 15.7908 6.30789 -56.1161 6.30789 -22.8612 55.4474 -56.1161 55.4474 10.4671 GPRESSAVG: 42224000 14.5707 3.93175 -55.428 6.06091 -21.502 55.8057 -56.7716 54.1198 11.3465 TIMING: 42224000 CPU: 34252.5, 0.00961508/step Wall: 34252.5, 0.00961508/step, 20.7686 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42224000 1877.1442 10640.0970 6865.6398 82.4770 -81416.4819 624.8139 0.0000 0.0000 24394.3781 -36931.9319 310.0069 -61326.3100 -36757.2700 311.1456 32.8336 45.7490 350315.1152 1.1322 1.4717 PRESSURE: 42224500 -705.461 199.044 -296.178 199.044 -218.586 -7.07933 -296.178 -7.07933 -410.732 GPRESSURE: 42224500 -650.483 87.7054 -239.824 187.871 -234 101.776 -340.731 -100.378 -398.61 PRESSAVG: 42224500 49.3347 -29.7575 -32.368 -29.7575 -51.9442 -73.0841 -32.368 -73.0841 18.2496 GPRESSAVG: 42224500 50.3304 -28.1099 -31.5304 -30.4631 -53.8923 -71.9579 -33.6 -69.5542 18.0479 TIMING: 42224500 CPU: 34257.3, 0.00968057/step Wall: 34257.3, 0.00968057/step, 20.9087 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42224500 1933.8795 10474.9582 6879.1637 93.2417 -81290.7598 488.6374 0.0000 0.0000 24706.2109 -36714.6684 313.9697 -61420.8793 -36526.8958 312.1411 -444.9264 -427.6975 350459.0506 5.2134 4.8287 LDB: ============= START OF LOAD BALANCING ============== 34263.4 LDB: ============== END OF LOAD BALANCING =============== 34263.4 LDB: =============== DONE WITH MIGRATION ================ 34263.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34263.8 LDB: Largest compute 78 load 0.045561 is 13.8% of average load 0.329852 LDB: Average compute 0.012472 is 3.8% of average load 0.329852 LDB: TIME 34263.8 LOAD: AVG 0.329852 MAX 0.358199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34263.8 LOAD: AVG 0.329852 MAX 0.358199 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34263.8 LOAD: AVG 0.329852 MAX 0.34873 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34263.8 LDB: =============== DONE WITH MIGRATION ================ 34263.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42225000 308.154 311.699 -245.246 311.699 314.64 146.75 -245.246 146.75 142.128 GPRESSURE: 42225000 306.849 220.462 -152.744 107.017 161.539 37.9025 -399.686 258.762 308.374 PRESSAVG: 42225000 8.74808 -21.1289 -17.0136 -21.1289 -29.6784 -8.81567 -17.0136 -8.81567 -22.8857 GPRESSAVG: 42225000 8.82566 -23.1722 -18.272 -23.2778 -29.3023 -8.74348 -15.47 -8.00671 -22.8568 TIMING: 42225000 CPU: 34262.2, 0.00972303/step Wall: 34262.2, 0.00972303/step, 20.999 hours remaining, 3932.792969 MB of memory 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 1867.5865 10423.6827 6853.8536 88.9640 -81232.7421 525.6672 0.0000 0.0000 24459.6848 -37013.3033 310.8369 -61472.9881 -36836.1105 311.6378 254.9737 258.9209 350167.8480 -14.6054 -14.4445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42225000 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: 42225500 163.958 0.153655 -120.027 0.153655 530.306 34.4623 -120.027 34.4623 -466.514 GPRESSURE: 42225500 257.189 52.6799 -176.355 27.701 322.501 173.891 15.3206 -226.555 -315.809 PRESSAVG: 42225500 -6.45429 -1.37442 10.8337 -1.37442 2.40796 -24.0148 10.8337 -24.0148 21.1685 GPRESSAVG: 42225500 -5.94413 -0.497308 10.517 0.558241 2.32509 -25.5517 11.0804 -23.2588 19.5928 TIMING: 42225500 CPU: 34267, 0.00963431/step Wall: 34267, 0.00963431/step, 20.8061 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42225500 1938.7897 10403.8571 6866.3380 91.1790 -81451.4846 664.7110 0.0000 0.0000 24520.0452 -36966.5646 311.6039 -61486.6098 -36788.8231 312.0812 75.9167 87.9605 348672.2744 5.7074 5.3246 PRESSURE: 42226000 84.342 150.512 66.4472 150.512 124.899 4.5621 66.4472 4.5621 -183.307 GPRESSURE: 42226000 102.415 118.166 -123.853 49.9443 143.264 147.908 142.139 103.389 -185.423 PRESSAVG: 42226000 51.4907 18.9788 22.9677 18.9788 -37.0992 13.0766 22.9677 13.0766 11.0833 GPRESSAVG: 42226000 50.8674 20.6348 24.4407 16.5737 -35.6218 14.4161 21.9518 13.5078 10.3318 TIMING: 42226000 CPU: 34271.8, 0.00963783/step Wall: 34271.8, 0.00963783/step, 20.8123 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42226000 1937.6713 10582.2624 6888.5964 81.2915 -81356.4967 620.0846 0.0000 0.0000 24475.9521 -36770.6384 311.0436 -61246.5905 -36595.5888 311.0249 8.6446 20.0853 350392.2980 8.4916 8.5258 PRESSURE: 42226500 318.63 130.51 -140.991 130.51 313.675 206.439 -140.991 206.439 -557.641 GPRESSURE: 42226500 284.058 -146.034 -126.505 243.539 423.932 270.635 -102.5 45.9275 -501.628 PRESSAVG: 42226500 22.1916 -66.0207 -10.5057 -66.0207 33.8286 6.71059 -10.5057 6.71059 0.773812 GPRESSAVG: 42226500 25.3183 -65.3473 -13.0928 -66.7895 33.3224 7.40214 -8.05191 6.05167 0.238495 TIMING: 42226500 CPU: 34276.6, 0.0096487/step Wall: 34276.6, 0.0096487/step, 20.8345 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42226500 1897.9429 10563.0560 6833.8747 93.3575 -81151.2923 589.0581 0.0000 0.0000 24660.1299 -36513.8734 313.3841 -61174.0032 -36332.7189 311.8894 24.8882 68.7875 348783.6228 18.9313 19.6264 LDB: ============= START OF LOAD BALANCING ============== 34278.8 LDB: ============== END OF LOAD BALANCING =============== 34278.8 LDB: =============== DONE WITH MIGRATION ================ 34278.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34279.2 LDB: Largest compute 78 load 0.044426 is 13.4% of average load 0.330451 LDB: Average compute 0.012520 is 3.8% of average load 0.330451 LDB: TIME 34279.2 LOAD: AVG 0.330451 MAX 0.350051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34279.2 LOAD: AVG 0.330451 MAX 0.350051 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34279.2 LOAD: AVG 0.330451 MAX 0.350051 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34279.2 LDB: =============== DONE WITH MIGRATION ================ 34279.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42227000 200.496 -385.701 118.929 -385.701 229.151 206.614 118.929 206.614 146.855 GPRESSURE: 42227000 109.185 -265.173 -0.136758 -136.322 291.676 228.995 157.095 297.946 178.654 PRESSAVG: 42227000 22.612 -6.19499 -8.1254 -6.19499 18.5802 8.22958 -8.1254 8.22958 2.90091 GPRESSAVG: 42227000 24.4187 -5.49942 -6.61159 -6.43736 17.4047 8.81003 -11.1543 9.1129 1.56932 TIMING: 42227000 CPU: 34281.4, 0.00960802/step Wall: 34281.4, 0.00960802/step, 20.7453 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42227000 1972.4203 10410.5283 6859.8292 109.4953 -81279.6540 605.3326 0.0000 0.0000 24488.1977 -36833.8506 311.1992 -61322.0483 -36655.8671 312.7457 192.1675 193.1719 349338.5081 14.6977 14.4642 PRESSURE: 42227500 25.7145 -41.5 -474.343 -41.5 -50.9406 -15.0968 -474.343 -15.0968 126.156 GPRESSURE: 42227500 166.468 -71.9459 -459.252 15.7345 -175.224 -105.931 -381.947 18.8314 185.702 PRESSAVG: 42227500 -28.72 -26.9102 -66.9698 -26.9102 37.8775 64.5988 -66.9698 64.5988 17.3036 GPRESSAVG: 42227500 -29.3106 -30.1866 -67.5626 -28.1198 36.2981 66.0655 -67.8244 64.4509 18.7403 TIMING: 42227500 CPU: 34286.2, 0.0096085/step Wall: 34286.2, 0.0096085/step, 20.745 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42227500 1958.8261 10479.5655 6840.5195 86.4057 -81266.4443 564.0541 0.0000 0.0000 24312.9381 -37024.1353 308.9720 -61337.0734 -36851.2359 311.7416 33.6433 58.9819 348794.2966 8.8204 8.5759 PRESSURE: 42228000 140.702 -223.593 107.642 -223.593 316.437 62.2904 107.642 62.2904 122.496 GPRESSURE: 42228000 231.204 -180.229 0.11911 -218.018 367.56 204.842 268.841 99.2592 103.167 PRESSAVG: 42228000 -23.005 6.20801 -39.3294 6.20801 13.9064 -18.7017 -39.3294 -18.7017 -14.9089 GPRESSAVG: 42228000 -24.4906 7.25562 -37.3806 8.28463 15.8663 -19.1697 -39.7026 -17.7895 -15.5576 TIMING: 42228000 CPU: 34291.1, 0.00961257/step Wall: 34291.1, 0.00961257/step, 20.7525 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42228000 1927.3751 10431.7290 6881.4380 90.9601 -81342.0502 462.0871 0.0000 0.0000 24545.7616 -37002.6993 311.9307 -61548.4609 -36829.9737 311.6002 193.2117 233.9770 348320.7321 -8.0025 -8.0606 LDB: ============= START OF LOAD BALANCING ============== 34294.2 LDB: ============== END OF LOAD BALANCING =============== 34294.2 LDB: =============== DONE WITH MIGRATION ================ 34294.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34294.6 LDB: Largest compute 2561 load 0.043080 is 13.0% of average load 0.330324 LDB: Average compute 0.012533 is 3.8% of average load 0.330324 LDB: TIME 34294.6 LOAD: AVG 0.330324 MAX 0.349837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34294.6 LOAD: AVG 0.330324 MAX 0.349837 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34294.6 LOAD: AVG 0.330324 MAX 0.349837 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34294.6 LDB: =============== DONE WITH MIGRATION ================ 34294.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42228500 282.828 208.982 -77.3881 208.982 670.872 -325.008 -77.3881 -325.008 313.707 GPRESSURE: 42228500 343.63 279.185 24.7447 -56.9841 629.515 -141.8 -80.5036 -116.795 410.488 PRESSAVG: 42228500 10.0555 -0.019038 -37.3704 -0.0190379 38.6407 54.6514 -37.3704 54.6514 5.27441 GPRESSAVG: 42228500 12.1491 0.449888 -36.188 -1.05335 37.6159 55.2066 -35.8548 54.5268 5.7214 TIMING: 42228500 CPU: 34295.9, 0.00965132/step Wall: 34295.9, 0.00965132/step, 20.8348 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42228500 1890.1444 10392.0150 6854.8540 95.7692 -81410.0216 554.7726 0.0000 0.0000 24341.7934 -37280.6729 309.3387 -61622.4664 -37101.8620 310.9528 422.4691 461.2106 347059.5897 17.9902 18.4955 PRESSURE: 42229000 -306.795 -282.909 -416.521 -282.909 -300.519 10.9515 -416.521 10.9515 -187.22 GPRESSURE: 42229000 -223.088 -119.652 -379.001 -356.333 -344.052 113.575 -347.774 70.8046 -163.76 PRESSAVG: 42229000 -6.85485 -1.99937 -82.9174 -1.99937 44.3149 -25.5141 -82.9174 -25.5141 5.45142 GPRESSAVG: 42229000 -8.21696 -2.27297 -83.2466 -1.08711 45.4888 -24.9134 -83.6236 -22.6848 6.14179 TIMING: 42229000 CPU: 34300.7, 0.00965604/step Wall: 34300.7, 0.00965604/step, 20.8436 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42229000 1907.3171 10470.4167 6842.4919 81.1162 -81653.7122 723.1665 0.0000 0.0000 24367.2109 -37261.9929 309.6617 -61629.2038 -37087.9490 309.8582 -264.8445 -243.6333 348830.6960 14.3038 14.4712 PRESSURE: 42229500 -197.676 -97.5118 47.0284 -97.5118 -327.478 38.8371 47.0284 38.8371 78.3354 GPRESSURE: 42229500 -306.937 -67.1513 -47.3613 -174.448 -283.973 -158.293 -123.752 -101.047 114.986 PRESSAVG: 42229500 26.1284 -13.4571 -82.6342 -13.4571 8.88113 -46.0015 -82.6342 -46.0015 -7.83335 GPRESSAVG: 42229500 25.7203 -15.4258 -83.9749 -13.8577 9.62083 -46.703 -83.2475 -45.4498 -8.52709 TIMING: 42229500 CPU: 34305.5, 0.0096093/step Wall: 34305.5, 0.0096093/step, 20.7414 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42229500 1932.6143 10396.2117 6928.6949 106.1187 -81575.6833 581.7941 0.0000 0.0000 24419.2594 -37210.9901 310.3231 -61630.2495 -37039.4626 310.2042 -148.9395 -158.6414 349323.0299 9.0587 8.9380 LDB: ============= START OF LOAD BALANCING ============== 34309.6 LDB: ============== END OF LOAD BALANCING =============== 34309.6 LDB: =============== DONE WITH MIGRATION ================ 34309.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34310 LDB: Largest compute 78 load 0.044969 is 13.6% of average load 0.329620 LDB: Average compute 0.012491 is 3.8% of average load 0.329620 LDB: TIME 34310 LOAD: AVG 0.32962 MAX 0.349021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34310 LOAD: AVG 0.32962 MAX 0.349021 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34310 LOAD: AVG 0.32962 MAX 0.349021 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34310 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34310 PRESSURE: 42230000 510.475 -405.364 -67.4661 -405.364 274.247 184.004 -67.4661 184.004 620.596 GPRESSURE: 42230000 456.816 -257.917 -202.9 -244.844 210.691 33.8449 -37.8018 159.52 792.19 PRESSAVG: 42230000 -2.52485 -18.6625 -32.3018 -18.6625 39.6961 -59.2791 -32.3018 -59.2791 9.59086 GPRESSAVG: 42230000 -4.63813 -18.2462 -32.385 -17.227 41.0964 -57.8594 -32.6121 -60.1775 9.49969 TIMING: 42230000 CPU: 34310.3, 0.00958227/step Wall: 34310.3, 0.00958227/step, 20.6817 hours remaining, 3932.792969 MB of memory 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 1886.1259 10323.0260 6864.6464 79.3477 -81524.4295 660.2738 0.0000 0.0000 24549.0243 -37161.9854 311.9722 -61711.0098 -36989.8662 310.1123 468.4393 486.5656 348527.3547 15.5874 15.3193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42230000 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: 42230500 274.982 -200.87 -83.5604 -200.87 52.4419 -249.119 -83.5604 -249.119 529.189 GPRESSURE: 42230500 271.713 13.0758 -256.214 -206.868 88.67 -278.896 13.247 -279.653 635.837 PRESSAVG: 42230500 -16.8004 -13.3273 -33.1972 -13.3273 -27.4589 -25.8533 -33.1972 -25.8533 -10.3669 GPRESSAVG: 42230500 -15.4476 -13.0107 -32.2378 -13.3816 -27.1413 -25.117 -32.7008 -24.9575 -9.16714 TIMING: 42230500 CPU: 34315.1, 0.00962244/step Wall: 34315.1, 0.00962244/step, 20.7671 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42230500 1931.5830 10309.8374 6830.0690 82.2197 -81553.8722 754.7134 0.0000 0.0000 24555.7345 -37089.7153 312.0575 -61645.4497 -36916.0048 310.0788 285.5379 332.0731 351520.9277 -18.2087 -17.2520 PRESSURE: 42231000 486.205 261.018 -136.208 261.018 -83.8107 -18.6883 -136.208 -18.6883 -269.823 GPRESSURE: 42231000 470.793 18.0966 -145.936 366.404 -40.7758 -20.4336 -123.412 -54.3188 -149.784 PRESSAVG: 42231000 -44.6125 11.0917 -33.0483 11.0917 -25.8556 -30.6466 -33.0483 -30.6466 2.10451 GPRESSAVG: 42231000 -44.5077 12.2951 -32.3568 9.58672 -25.7383 -29.8106 -32.5343 -31.6631 1.53456 TIMING: 42231000 CPU: 34319.9, 0.00960041/step Wall: 34319.9, 0.00960041/step, 20.7182 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42231000 1908.1394 10326.6222 6911.6055 85.0614 -81477.9453 680.6688 0.0000 0.0000 24419.7479 -37146.1001 310.3293 -61565.8481 -36970.9675 309.5433 44.1904 93.4113 351152.2906 -22.7879 -22.9038 LDB: ============= START OF LOAD BALANCING ============== 34325 LDB: ============== END OF LOAD BALANCING =============== 34325 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34325 LDB: ============= START OF LOAD BALANCING ============== 34325.4 LDB: Largest compute 112 load 0.042360 is 12.8% of average load 0.329694 LDB: Average compute 0.012398 is 3.8% of average load 0.329694 LDB: TIME 34325.4 LOAD: AVG 0.329694 MAX 0.367619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34325.4 LOAD: AVG 0.329694 MAX 0.367619 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34325.4 LOAD: AVG 0.329694 MAX 0.348146 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34325.4 LDB: =============== DONE WITH MIGRATION ================ 34325.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42231500 -132.237 128.078 -116.113 128.078 3.28859 141.247 -116.113 141.247 344.861 GPRESSURE: 42231500 -109.043 300.822 -25.7595 -19.0915 20.4278 77.319 -100.378 -8.59225 371.809 PRESSAVG: 42231500 33.0285 -28.7273 -76.6825 -28.7273 -58.1532 -20.6327 -76.6825 -20.6327 0.558298 GPRESSAVG: 42231500 33.8795 -29.9366 -77.4683 -27.0969 -60.4795 -20.5053 -79.2088 -20.509 1.02782 TIMING: 42231500 CPU: 34324.7, 0.00960978/step Wall: 34324.7, 0.00960978/step, 20.7371 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42231500 1878.5178 10392.6172 6892.3842 82.4060 -81604.7973 619.5589 0.0000 0.0000 24539.3747 -37199.9385 311.8496 -61739.3132 -37022.0566 310.5005 71.9707 94.3978 351377.8255 -8.1888 -8.5241 PRESSURE: 42232000 199.77 75.813 273.385 75.813 -240.926 -18.1652 273.385 -18.1652 543.797 GPRESSURE: 42232000 281.071 -100.587 246.427 -85.3845 -220.957 49.1375 71.455 -37.1694 497.929 PRESSAVG: 42232000 36.448 11.3395 -80.341 11.3395 -30.2022 -13.5691 -80.341 -13.5691 5.31356 GPRESSAVG: 42232000 34.8627 11.8925 -79.3231 10.4884 -30.6389 -12.1817 -80.6684 -13.7328 4.7723 TIMING: 42232000 CPU: 34329.5, 0.00954489/step Wall: 34329.5, 0.00954489/step, 20.5957 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42232000 1920.4799 10501.3878 6840.5825 82.5789 -81841.7185 926.4538 0.0000 0.0000 24632.5161 -36937.7194 313.0332 -61570.2355 -36765.9061 310.6247 167.5468 186.0145 350847.2863 3.8531 2.9987 PRESSURE: 42232500 -329.921 -302.232 -13.8615 -302.232 75.9824 -56.8002 -13.8615 -56.8002 -909.927 GPRESSURE: 42232500 -327.592 -254.022 104.027 -209.965 94.6559 -53.2006 31.8794 -98.8862 -925.346 PRESSAVG: 42232500 15.2213 -36.7013 -52.4046 -36.7013 6.43039 -27.5976 -52.4046 -27.5976 1.84143 GPRESSAVG: 42232500 13.6951 -35.1429 -53.7648 -38.2559 6.80354 -29.1505 -52.686 -28.6131 1.14006 TIMING: 42232500 CPU: 34334.3, 0.00960529/step Wall: 34334.3, 0.00960529/step, 20.7248 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42232500 1939.6684 10405.2651 6849.4153 98.9701 -81477.0509 558.1814 0.0000 0.0000 24502.9473 -37122.6031 311.3866 -61625.5505 -36950.1240 309.9083 -387.9553 -386.0939 350135.8773 7.8310 7.2129 LDB: ============= START OF LOAD BALANCING ============== 34340.3 LDB: ============== END OF LOAD BALANCING =============== 34340.3 LDB: =============== DONE WITH MIGRATION ================ 34340.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34340.7 LDB: Largest compute 116 load 0.043975 is 13.3% of average load 0.329888 LDB: Average compute 0.012440 is 3.8% of average load 0.329888 LDB: TIME 34340.7 LOAD: AVG 0.329888 MAX 0.357438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34340.7 LOAD: AVG 0.329888 MAX 0.357438 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34340.7 LOAD: AVG 0.329888 MAX 0.349027 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34340.7 LDB: =============== DONE WITH MIGRATION ================ 34340.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42233000 33.6816 149.239 -229.374 149.239 -224.378 -83.4385 -229.374 -83.4385 113.182 GPRESSURE: 42233000 93.8637 89.3971 -135.818 209.587 -336.93 -38.9171 -76.2925 -254.018 264.523 PRESSAVG: 42233000 52.3823 62.9021 -20.4036 62.9021 0.0387519 -60.0308 -20.4036 -60.0308 1.93913 GPRESSAVG: 42233000 52.1834 61.3022 -21.3317 63.3167 -1.52811 -58.6517 -21.0361 -59.1809 1.78955 TIMING: 42233000 CPU: 34339.1, 0.00966132/step Wall: 34339.1, 0.00966132/step, 20.8443 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42233000 1870.7768 10489.2657 6876.2023 90.1404 -81530.0187 651.4298 0.0000 0.0000 24326.7576 -37225.4461 309.1476 -61552.2037 -37045.0613 310.4007 -25.8381 7.1520 351177.6035 18.1201 17.4816 PRESSURE: 42233500 164.072 -355.69 283.083 -355.69 202.525 -33.2216 283.083 -33.2216 -99.4123 GPRESSURE: 42233500 189.449 -227.502 227.282 -409.906 245.043 89.9877 198.37 -61.2425 -67.3698 PRESSAVG: 42233500 12.5293 31.5739 57.5117 31.5739 -3.81823 16.059 57.5117 16.059 -25.311 GPRESSAVG: 42233500 9.99815 32.4168 57.0973 30.0943 -1.57307 16.9347 57.2308 15.0803 -26.3876 TIMING: 42233500 CPU: 34344, 0.00965476/step Wall: 34344, 0.00965476/step, 20.8288 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42233500 1916.0232 10439.6898 6876.8434 99.9393 -81219.0751 367.6038 0.0000 0.0000 24256.3156 -37262.6599 308.2524 -61518.9755 -37091.7566 309.8039 89.0617 122.3738 349179.4616 -5.5333 -5.9875 PRESSURE: 42234000 -476.031 91.6527 -212.701 91.6527 -178.843 -189.487 -212.701 -189.487 -342.407 GPRESSURE: 42234000 -234.593 95.5631 -191.364 15.825 -218.218 -186.85 -257.398 -245.303 -468.716 PRESSAVG: 42234000 8.38048 4.02529 -2.24038 4.02529 74.357 1.25662 -2.24038 1.25662 -30.6831 GPRESSAVG: 42234000 9.37715 3.72659 -0.629455 5.23967 76.1136 2.01006 -2.35652 0.424153 -28.8421 TIMING: 42234000 CPU: 34348.7, 0.00957833/step Wall: 34348.7, 0.00957834/step, 20.6626 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42234000 1912.8852 10599.9187 6839.6480 92.9922 -81238.0967 494.2477 0.0000 0.0000 24358.2064 -36940.1985 309.5473 -61298.4049 -36764.6062 310.5112 -332.4272 -307.1754 349740.7255 17.3515 18.8829 PRESSURE: 42234500 311.867 -116.141 50.8636 -116.141 -3.73105 8.68028 50.8636 8.68028 1.05704 GPRESSURE: 42234500 260.032 -2.20669 -14.0907 -224.359 53.7705 85.9938 -31.3121 52.935 36.4868 PRESSAVG: 42234500 -8.21335 19.1972 42.4557 19.1972 31.0807 24.4738 42.4557 24.4738 5.11633 GPRESSAVG: 42234500 -7.66502 17.3144 40.8521 18.4191 31.8505 26.1987 41.4239 26.4409 4.88052 TIMING: 42234500 CPU: 34353.5, 0.00956554/step Wall: 34353.5, 0.00956554/step, 20.6337 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42234500 1938.4117 10473.6455 6833.7762 87.8532 -81325.5258 489.3184 0.0000 0.0000 24294.0254 -37208.4954 308.7316 -61502.5207 -37027.5192 310.1939 103.0642 116.7631 349666.8643 9.3279 9.6887 LDB: ============= START OF LOAD BALANCING ============== 34355.7 LDB: ============== END OF LOAD BALANCING =============== 34355.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34355.7 LDB: ============= START OF LOAD BALANCING ============== 34356.1 LDB: Largest compute 2553 load 0.044674 is 13.5% of average load 0.332124 LDB: Average compute 0.012494 is 3.8% of average load 0.332124 LDB: TIME 34356.1 LOAD: AVG 0.332124 MAX 0.361313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34356.1 LOAD: AVG 0.332124 MAX 0.361313 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34356.1 LOAD: AVG 0.332124 MAX 0.349918 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34356.1 LDB: =============== DONE WITH MIGRATION ================ 34356.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42235000 467.746 -132.64 -225.924 -132.64 -112.512 -216.235 -225.924 -216.235 -98.7541 GPRESSURE: 42235000 357.945 -138.336 -213.235 -151.817 75.5256 -76.9603 3.59716 -238.503 -44.7158 PRESSAVG: 42235000 -70.1787 -8.63634 41.9143 -8.63634 20.4049 56.5984 41.9143 56.5984 -45.3826 GPRESSAVG: 42235000 -70.4196 -9.75941 42.4135 -8.82331 21.7859 56.3926 42.313 57.023 -47.5535 TIMING: 42235000 CPU: 34358.4, 0.00969727/step Wall: 34358.4, 0.00969727/step, 20.9165 hours remaining, 3932.792969 MB of memory 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 1919.1430 10511.4322 6851.0693 88.0728 -81850.4439 894.7361 0.0000 0.0000 24318.8510 -37267.1395 309.0471 -61585.9905 -37094.7571 309.4956 85.4931 129.5849 348951.1347 -31.7188 -32.0624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42235000 WRITING COORDINATES TO DCD FILE AT STEP 42235000 WRITING COORDINATES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42235500 -338.992 -70.2155 -187.969 -70.2155 -540.458 289.314 -187.969 289.314 -344.76 GPRESSURE: 42235500 -394.442 72.8051 -79.554 21.6796 -487.559 232.884 -82.9778 387.201 -332.339 PRESSAVG: 42235500 24.5203 -53.6575 -30.9707 -53.6575 -1.26255 30.4275 -30.9707 30.4275 20.6 GPRESSAVG: 42235500 25.7498 -54.8732 -31.1069 -54.2656 -0.490369 31.2003 -32.1351 29.8259 21.9001 TIMING: 42235500 CPU: 34363.2, 0.0095622/step Wall: 34363.2, 0.0095622/step, 20.6238 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42235500 1949.4694 10539.6598 6864.7083 84.5509 -81312.7264 451.0246 0.0000 0.0000 24297.0162 -37126.2971 308.7696 -61423.3133 -36951.5039 310.0754 -408.0699 -404.7799 349573.0798 14.6192 15.7199 PRESSURE: 42236000 96.7251 428.817 -72.3637 428.817 69.8248 -279.346 -72.3637 -279.346 -2.462 GPRESSURE: 42236000 98.8272 191.605 -117.385 433.618 6.85897 -283.976 91.8278 -259.811 68.619 PRESSAVG: 42236000 -49.5999 -21.2767 -12.0049 -21.2767 68.6729 50.9546 -12.0049 50.9546 27.9674 GPRESSAVG: 42236000 -53.432 -20.1967 -11.9798 -21.4567 68.5502 49.2604 -12.4188 50.6463 28.0777 TIMING: 42236000 CPU: 34367.9, 0.00955155/step Wall: 34367.9, 0.00955155/step, 20.5995 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42236000 1877.1601 10441.3702 6882.5596 87.5929 -81499.1343 620.2697 0.0000 0.0000 24213.4502 -37376.7316 307.7077 -61590.1818 -37207.3341 308.9950 54.6960 58.1017 349198.8363 15.6801 14.3986 LDB: ============= START OF LOAD BALANCING ============== 34371.1 LDB: ============== END OF LOAD BALANCING =============== 34371.1 LDB: =============== DONE WITH MIGRATION ================ 34371.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34371.5 LDB: Largest compute 2514 load 0.042042 is 12.7% of average load 0.330493 LDB: Average compute 0.012477 is 3.8% of average load 0.330493 LDB: TIME 34371.5 LOAD: AVG 0.330493 MAX 0.353269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34371.5 LOAD: AVG 0.330493 MAX 0.353269 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34371.5 LOAD: AVG 0.330493 MAX 0.350011 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34371.5 LDB: =============== DONE WITH MIGRATION ================ 34371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42236500 -205.708 -298.097 140.463 -298.097 -96.2061 187.82 140.463 187.82 327.208 GPRESSURE: 42236500 -193.753 -303.487 74.3612 -230.469 -119.044 243.694 76.665 28.6 366.006 PRESSAVG: 42236500 -59.4599 -6.46182 -55.7783 -6.46182 42.2961 -20.8791 -55.7783 -20.8791 13.6235 GPRESSAVG: 42236500 -60.2245 -6.71576 -56.9465 -6.54206 42.6152 -21.783 -54.8625 -21.2405 12.3055 TIMING: 42236500 CPU: 34372.8, 0.00968316/step Wall: 34372.8, 0.00968316/step, 20.882 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42236500 1844.9049 10409.4153 6907.1381 88.9338 -81423.7094 698.6660 0.0000 0.0000 24477.6271 -36997.0241 311.0649 -61474.6512 -36816.0687 309.5756 8.4316 17.7366 350610.9016 -1.1801 -1.7679 PRESSURE: 42237000 -595.749 109.216 81.5896 109.216 -448.752 -6.44002 81.5896 -6.44002 -104.708 GPRESSURE: 42237000 -623.181 64.403 227.753 -149.827 -302.727 -69.9947 150.708 -29.8344 -125.409 PRESSAVG: 42237000 -69.673 -34.0882 -27.986 -34.0882 76.2761 -3.3885 -27.986 -3.3885 3.52648 GPRESSAVG: 42237000 -70.211 -35.2154 -26.8193 -34.2683 75.3812 -4.3445 -27.9823 -2.80317 3.38458 TIMING: 42237000 CPU: 34377.6, 0.00968488/step Wall: 34377.6, 0.00968488/step, 20.8844 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42237000 1857.1831 10442.1177 6848.1626 95.5971 -81135.6079 477.9849 0.0000 0.0000 24458.2740 -36956.2886 310.8189 -61414.5626 -36775.4970 310.8775 -383.0696 -350.4390 351049.4125 3.3765 2.8516 PRESSURE: 42237500 -557.044 33.8215 307.57 33.8215 285.731 -51.4052 307.57 -51.4052 710.428 GPRESSURE: 42237500 -327.985 119.541 120.535 148.042 168.653 -194.114 219.05 -267.236 629.796 PRESSAVG: 42237500 -38.5204 -53.4599 -11.418 -53.4599 52.751 14.7465 -11.418 14.7465 -21.8736 GPRESSAVG: 42237500 -36.392 -55.1284 -12.3613 -53.1142 51.8148 14.8524 -11.4247 13.4579 -23.3552 TIMING: 42237500 CPU: 34382.4, 0.00963917/step Wall: 34382.4, 0.00963917/step, 20.7845 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42237500 1894.6923 10560.5475 6875.4129 106.0027 -81027.7619 522.8718 0.0000 0.0000 24405.8751 -36662.3596 310.1530 -61068.2347 -36477.3400 311.6917 146.3718 156.8215 350898.7635 -2.5477 -2.6441 LDB: ============= START OF LOAD BALANCING ============== 34386.5 LDB: ============== END OF LOAD BALANCING =============== 34386.5 LDB: =============== DONE WITH MIGRATION ================ 34386.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34386.9 LDB: Largest compute 78 load 0.045187 is 13.7% of average load 0.329184 LDB: Average compute 0.012446 is 3.8% of average load 0.329184 LDB: TIME 34386.9 LOAD: AVG 0.329184 MAX 0.355771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34386.9 LOAD: AVG 0.329184 MAX 0.355771 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34386.9 LOAD: AVG 0.329184 MAX 0.348525 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34386.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34386.9 PRESSURE: 42238000 127.876 -9.12182 152.851 -9.12182 639.689 238.778 152.851 238.778 68.5566 GPRESSURE: 42238000 182.335 -31.5106 145.864 5.88408 492.8 216.469 215.498 203.84 246.164 PRESSAVG: 42238000 -44.4372 -48.3142 9.05361 -48.3142 57.8399 -33.6436 9.05361 -33.6436 25.0128 GPRESSAVG: 42238000 -45.51 -47.6274 10.4215 -47.733 56.3163 -32.6889 9.95265 -35.5099 23.2839 TIMING: 42238000 CPU: 34387.2, 0.00962012/step Wall: 34387.2, 0.00962012/step, 20.742 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42238000 1936.6379 10583.2237 6755.9897 97.4574 -81394.0758 682.9861 0.0000 0.0000 24547.5519 -36790.2291 311.9535 -61337.7810 -36615.9184 311.6691 278.7071 307.0997 349477.3210 12.8052 11.3634 PRESSURE: 42238500 290.905 680.706 406.774 680.706 -516.88 207.148 406.774 207.148 103.891 GPRESSURE: 42238500 122.185 472.502 296.691 658.484 -276.245 88.481 457.861 74.3821 57.0025 PRESSAVG: 42238500 15.7652 -11.0234 38.0937 -11.0234 -12.4487 -24.6062 38.0937 -24.6062 -6.02889 GPRESSAVG: 42238500 15.4162 -11.5652 37.8861 -11.3282 -11.3163 -25.8558 36.172 -24.1956 -6.26296 TIMING: 42238500 CPU: 34392.1, 0.00969975/step Wall: 34392.1, 0.00969975/step, 20.9124 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42238500 1882.5001 10604.0933 6824.9597 90.1785 -81182.9435 482.4518 0.0000 0.0000 24329.6680 -36969.0921 309.1846 -61298.7600 -36796.1640 311.2059 -40.6949 -32.3526 350219.3591 -0.9041 -0.7210 PRESSURE: 42239000 25.7016 -14.0814 396.969 -14.0814 103.05 -41.3364 396.969 -41.3364 -415.722 GPRESSURE: 42239000 -13.9399 14.602 396.819 64.971 78.169 -119.271 557.961 24.2367 -310.052 PRESSAVG: 42239000 27.5104 23.2789 57.7989 23.2789 -42.6594 75.3689 57.7989 75.3689 26.3236 GPRESSAVG: 42239000 27.3764 22.1709 58.0939 21.6067 -42.2111 75.9146 59.5936 75.8197 27.9623 TIMING: 42239000 CPU: 34397, 0.0097454/step Wall: 34397, 0.0097454/step, 21.0095 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42239000 1916.7601 10560.9383 6846.1157 85.3116 -80982.8552 316.8301 0.0000 0.0000 24294.7465 -36962.1528 308.7408 -61256.8993 -36792.4148 310.3891 -95.6569 -81.9410 349558.2648 3.7249 4.3759 LDB: ============= START OF LOAD BALANCING ============== 34402.1 LDB: ============== END OF LOAD BALANCING =============== 34402.1 LDB: =============== DONE WITH MIGRATION ================ 34402.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34402.4 LDB: Largest compute 107 load 0.043845 is 13.3% of average load 0.330049 LDB: Average compute 0.012456 is 3.8% of average load 0.330049 LDB: TIME 34402.4 LOAD: AVG 0.330049 MAX 0.351991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34402.5 LOAD: AVG 0.330049 MAX 0.351991 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34402.5 LOAD: AVG 0.330049 MAX 0.347308 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34402.5 LDB: =============== DONE WITH MIGRATION ================ 34402.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42239500 -226.02 -11.2843 -285.03 -11.2843 -403.193 -95.5963 -285.03 -95.5963 250.847 GPRESSURE: 42239500 -170.153 114.551 -174.9 9.99675 -474.75 -121.207 -333.048 -128.631 255.557 PRESSAVG: 42239500 20.7038 35.5032 6.77404 35.5032 -18.3626 43.3332 6.77404 43.3332 -16.7507 GPRESSAVG: 42239500 20.2733 35.7607 5.76964 34.8598 -18.925 43.738 6.13157 42.4681 -17.6214 TIMING: 42239500 CPU: 34401.8, 0.00970487/step Wall: 34401.8, 0.00970487/step, 20.9207 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42239500 1911.6953 10491.6587 6832.6916 88.7710 -81208.4108 533.2064 0.0000 0.0000 24667.4737 -36682.9141 313.4775 -61350.3877 -36506.5871 310.8701 -126.1220 -129.7821 350934.5815 -4.8032 -5.4244 PRESSURE: 42240000 -194.417 359.971 415.613 359.971 -557.636 113.5 415.613 113.5 420.104 GPRESSURE: 42240000 -446.258 435.394 406.047 337.085 -308.668 88.7181 459.342 69.5733 506.069 PRESSAVG: 42240000 13.2666 22.2605 -7.04755 22.2605 -10.974 -32.7957 -7.04755 -32.7957 21.9055 GPRESSAVG: 42240000 12.1177 23.8933 -6.62373 22.5365 -10.2663 -31.2577 -6.26973 -33.4111 21.5016 TIMING: 42240000 CPU: 34406.7, 0.00973781/step Wall: 34406.7, 0.00973781/step, 20.9904 hours remaining, 3932.792969 MB of memory 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 1921.2638 10472.4694 6900.2018 88.3685 -81317.5046 642.4935 0.0000 0.0000 24417.9785 -36874.7290 310.3068 -61292.7076 -36703.5453 311.2262 -110.6500 -82.9523 350692.2975 8.0660 7.7844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42240000 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: 42240500 3.81748 112.375 -221.495 112.375 -87.2335 100.203 -221.495 100.203 -240.841 GPRESSURE: 42240500 172.704 89.3813 -80.3098 150.293 -271.351 144.713 -160.897 125.6 -138.607 PRESSAVG: 42240500 -4.08849 26.9767 18.7182 26.9767 -1.24071 -18.0949 18.7182 -18.0949 6.63674 GPRESSAVG: 42240500 -4.89584 25.3219 19.3617 29.1059 -1.10023 -19.9575 16.3288 -17.5119 7.44625 TIMING: 42240500 CPU: 34411.6, 0.00976466/step Wall: 34411.6, 0.00976466/step, 21.0469 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42240500 1975.1146 10399.5436 6827.6835 89.9689 -81412.2672 649.2212 0.0000 0.0000 24316.7721 -37153.9634 309.0207 -61470.7355 -36974.4652 311.1364 -108.0856 -79.0845 349522.0482 0.4358 0.4834 LDB: ============= START OF LOAD BALANCING ============== 34417.6 LDB: ============== END OF LOAD BALANCING =============== 34417.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34417.6 LDB: ============= START OF LOAD BALANCING ============== 34418 LDB: Largest compute 78 load 0.042747 is 12.9% of average load 0.332184 LDB: Average compute 0.012513 is 3.8% of average load 0.332184 LDB: TIME 34418 LOAD: AVG 0.332184 MAX 0.356797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34418 LOAD: AVG 0.332184 MAX 0.356797 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34418 LOAD: AVG 0.332184 MAX 0.351904 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34418 LDB: =============== DONE WITH MIGRATION ================ 34418 Info: useSync: 1 useProxySync: 0 PRESSURE: 42241000 209.508 -203.371 150.083 -203.371 157.766 -438.362 150.083 -438.362 267.955 GPRESSURE: 42241000 258.394 -151.079 193.872 -119.486 197.014 -436.061 -21.6429 -254.528 205.901 PRESSAVG: 42241000 12.5742 17.598 -3.64101 17.598 31.8581 -37.4077 -3.64101 -37.4077 -25.2458 GPRESSAVG: 42241000 13.6275 18.7762 -4.71992 18.145 31.2963 -36.8597 -4.83095 -35.9152 -26.3537 TIMING: 42241000 CPU: 34416.4, 0.00971367/step Wall: 34416.4, 0.00971367/step, 20.9356 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42241000 1901.6867 10518.0944 6818.9968 90.5193 -81439.9830 651.4866 0.0000 0.0000 24313.0240 -37146.1752 308.9731 -61459.1992 -36971.5859 309.9025 211.7430 220.4363 348857.7863 6.3955 6.1900 PRESSURE: 42241500 -105.981 296.72 -404.472 296.72 11.5893 -173.384 -404.472 -173.384 126.465 GPRESSURE: 42241500 -14.3429 422.678 -443.056 219.835 -22.1639 -29.109 -308.951 -230.598 141.796 PRESSAVG: 42241500 -34.611 4.51678 -61.4788 4.51678 0.145496 32.5772 -61.4788 32.5772 47.312 GPRESSAVG: 42241500 -36.9552 7.28168 -61.6071 5.10067 -0.0542812 32.877 -61.3176 31.8842 47.5818 TIMING: 42241500 CPU: 34421.3, 0.0096742/step Wall: 34421.3, 0.0096742/step, 20.8492 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42241500 1996.6206 10413.9392 6872.5477 92.6593 -81091.9560 287.2280 0.0000 0.0000 24412.7445 -37016.2167 310.2403 -61428.9613 -36829.6925 310.4651 10.6911 35.0965 349242.3929 4.2822 3.5241 PRESSURE: 42242000 -59.1909 -171.659 136.729 -171.659 323.32 -99.5638 136.729 -99.5638 -35.9081 GPRESSURE: 42242000 51.6294 -189.117 161.288 -140.514 243.473 -182.661 120.373 -258.9 7.36729 PRESSAVG: 42242000 31.6269 93.3339 -64.9542 93.3339 15.1175 11.9632 -64.9542 11.9632 -23.4283 GPRESSAVG: 42242000 32.8603 93.9129 -64.0432 93.0359 17.056 14.0255 -64.2125 10.7294 -24.3718 TIMING: 42242000 CPU: 34426.1, 0.00973849/step Wall: 34426.1, 0.00973849/step, 20.9864 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42242000 1889.4589 10415.6424 6813.1228 79.0329 -81357.5710 684.7470 0.0000 0.0000 24726.9610 -36748.6060 314.2334 -61475.5670 -36567.6370 311.0099 76.0736 100.8233 349897.2213 7.7720 8.5148 PRESSURE: 42242500 -310.397 -147.123 -277.171 -147.123 177.083 -250.281 -277.171 -250.281 -19.9068 GPRESSURE: 42242500 -217.42 135.092 -263.959 -90.0847 81.8504 -117.013 -262.549 -224.805 89.647 PRESSAVG: 42242500 -27.0567 9.35927 48.4158 9.35927 12.8634 -47.1423 48.4158 -47.1423 -5.15506 GPRESSAVG: 42242500 -26.6053 10.0027 49.5124 10.6161 10.3598 -44.7547 48.3051 -48.5565 -5.84413 TIMING: 42242500 CPU: 34431, 0.00980211/step Wall: 34431, 0.00980211/step, 21.1222 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42242500 1906.3011 10512.4049 6832.2087 75.5007 -81377.7238 513.5551 0.0000 0.0000 24785.2453 -36752.5080 314.9741 -61537.7533 -36564.8819 311.9445 -51.0736 -15.3077 348408.1111 -6.4495 -7.3632 LDB: ============= START OF LOAD BALANCING ============== 34433.2 LDB: ============== END OF LOAD BALANCING =============== 34433.2 LDB: =============== DONE WITH MIGRATION ================ 34433.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34433.6 LDB: Largest compute 2559 load 0.042475 is 12.8% of average load 0.331879 LDB: Average compute 0.012535 is 3.8% of average load 0.331879 LDB: TIME 34433.6 LOAD: AVG 0.331879 MAX 0.360647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34433.6 LOAD: AVG 0.331879 MAX 0.360647 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34433.6 LOAD: AVG 0.331879 MAX 0.350592 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34433.6 LDB: =============== DONE WITH MIGRATION ================ 34433.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42243000 291.201 75.5081 -136.974 75.5081 679.74 171.031 -136.974 171.031 224.908 GPRESSURE: 42243000 526.089 375.602 -103.373 -15.7582 430.749 14.6846 -205.644 217.932 245.89 PRESSAVG: 42243000 -20.3544 33.7413 37.2293 33.7413 23.042 18.7508 37.2293 18.7508 11.0522 GPRESSAVG: 42243000 -20.6873 34.7152 37.5489 34.0618 21.814 17.9097 36.0754 18.0607 10.5953 TIMING: 42243000 CPU: 34435.9, 0.00965785/step Wall: 34435.9, 0.00965784/step, 20.81 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42243000 1949.1037 10473.8495 6844.5425 87.9144 -81456.7878 698.5678 0.0000 0.0000 24377.9765 -37024.8333 309.7985 -61402.8098 -36844.8663 311.6169 398.6161 400.9094 349571.6021 4.5799 3.9073 PRESSURE: 42243500 26.3354 54.7672 -80.6648 54.7672 -480.664 239.058 -80.6648 239.058 -493.431 GPRESSURE: 42243500 -53.4385 -61.5484 -75.0463 151.485 -347.595 379.814 -76.5232 171.779 -414.197 PRESSAVG: 42243500 7.61936 -14.2168 -78.081 -14.2168 -4.5287 -11.4162 -78.081 -11.4162 36.808 GPRESSAVG: 42243500 6.45897 -17.0379 -78.7273 -13.4971 -3.98385 -10.3406 -76.268 -12.1847 37.1657 TIMING: 42243500 CPU: 34440.7, 0.00961986/step Wall: 34440.7, 0.00961986/step, 20.7268 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42243500 1901.4667 10516.9481 6833.4048 104.5047 -81634.5335 624.8529 0.0000 0.0000 24515.5024 -37137.8538 311.5462 -61653.3562 -36960.7091 310.8458 -315.9198 -271.7436 350449.9012 13.2996 13.2136 PRESSURE: 42244000 514.686 45.6196 71.0844 45.6196 -130.623 -0.0508696 71.0844 -0.0508694 454.922 GPRESSURE: 42244000 569.165 166.41 49.0215 -71.4835 -219.265 92.3523 70.3516 150.381 527.07 PRESSAVG: 42244000 11.1233 -2.16659 -9.22926 -2.16659 -58.9104 7.13238 -9.22926 7.13238 -5.744 GPRESSAVG: 42244000 11.7583 -1.10077 -7.99286 -1.33593 -55.7174 8.29004 -10.9032 8.67797 -7.45389 TIMING: 42244000 CPU: 34445.5, 0.00965264/step Wall: 34445.5, 0.00965265/step, 20.7961 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42244000 1928.7775 10422.3581 6814.9641 84.1414 -81706.6336 724.3475 0.0000 0.0000 24340.8114 -37391.2335 309.3262 -61732.0449 -37219.4352 308.7592 279.6614 292.3235 350133.5778 -17.8437 -17.1376 LDB: ============= START OF LOAD BALANCING ============== 34448.7 LDB: ============== END OF LOAD BALANCING =============== 34448.7 LDB: =============== DONE WITH MIGRATION ================ 34448.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34449 LDB: Largest compute 112 load 0.041501 is 12.6% of average load 0.329999 LDB: Average compute 0.012449 is 3.8% of average load 0.329999 LDB: TIME 34449.1 LOAD: AVG 0.329999 MAX 0.355131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34449.1 LOAD: AVG 0.329999 MAX 0.355131 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34449.1 LOAD: AVG 0.329999 MAX 0.349594 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34449.1 LDB: =============== DONE WITH MIGRATION ================ 34449.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42244500 65.0862 -431.854 152.283 -431.854 382.772 -149.978 152.283 -149.978 -159.935 GPRESSURE: 42244500 -19.0044 -340.431 142.084 -299.166 440.104 -114.59 198.898 -198.341 -95.4205 PRESSAVG: 42244500 20.6656 -25.5308 -15.3664 -25.5308 -17.398 -23.0786 -15.3664 -23.0786 -0.809604 GPRESSAVG: 42244500 19.8396 -25.2567 -14.4943 -24.2684 -19.0278 -23.2183 -13.9041 -24.5829 -0.3496 TIMING: 42244500 CPU: 34450.3, 0.00966905/step Wall: 34450.3, 0.00966905/step, 20.8301 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42244500 1942.2906 10469.7859 6883.5483 95.2141 -81943.3971 968.2896 0.0000 0.0000 24467.7897 -37116.4789 310.9399 -61584.2686 -36944.5125 309.7938 95.9745 108.5596 350181.2916 0.8193 0.1540 WRITING COORDINATES TO DCD FILE AT STEP 42245000 WRITING COORDINATES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42245000 441.113 -91.4949 -22.3101 -91.4949 -856.428 -203.168 -22.3101 -203.168 -655.576 GPRESSURE: 42245000 339.603 -201.715 24.4137 54.9569 -822.005 -115.836 -25.9173 -147.089 -573.43 PRESSAVG: 42245000 25.243 4.57991 -24.3334 4.57991 7.02701 72.5227 -24.3334 72.5227 2.46976 GPRESSAVG: 42245000 24.9692 3.25547 -26.9568 3.21603 7.35197 73.1389 -22.4883 72.8427 1.93501 TIMING: 42245000 CPU: 34455.2, 0.00963917/step Wall: 34455.2, 0.00963917/step, 20.7644 hours remaining, 3932.792969 MB of memory 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 1939.3385 10429.0847 6758.6050 91.9244 -81749.0044 628.6907 0.0000 0.0000 24485.3573 -37416.0039 311.1631 -61901.3612 -37252.0859 309.3115 -356.9636 -351.9436 350221.1144 11.5799 11.4187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42245000 WRITING VELOCITIES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42245500 -75.1753 -98.8886 56.5667 -98.8886 32.4185 -169.633 56.5667 -169.633 309.951 GPRESSURE: 42245500 -33.0603 -179.467 146.701 -33.418 46.483 -134.723 75.3043 -110.289 244.937 PRESSAVG: 42245500 -7.42433 -6.02646 10.8973 -6.02646 10.953 11.5551 10.8973 11.5551 -0.312756 GPRESSAVG: 42245500 -7.3913 -6.38886 10.7531 -6.46887 9.30517 10.7757 11.2112 11.5214 0.109177 TIMING: 42245500 CPU: 34460, 0.00969966/step Wall: 34460, 0.00969966/step, 20.8933 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42245500 1910.6925 10418.9429 6833.8760 87.6869 -81631.5911 697.9766 0.0000 0.0000 24315.3779 -37367.0383 309.0030 -61682.4162 -37184.9111 308.1863 89.0646 86.1198 350121.0718 1.0720 0.6744 LDB: ============= START OF LOAD BALANCING ============== 34464.1 LDB: ============== END OF LOAD BALANCING =============== 34464.1 LDB: =============== DONE WITH MIGRATION ================ 34464.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34464.5 LDB: Largest compute 2464 load 0.041391 is 12.5% of average load 0.331322 LDB: Average compute 0.012476 is 3.8% of average load 0.331322 LDB: TIME 34464.5 LOAD: AVG 0.331322 MAX 0.35844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34464.5 LOAD: AVG 0.331322 MAX 0.35844 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34464.5 LOAD: AVG 0.331322 MAX 0.350903 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34464.5 LDB: =============== DONE WITH MIGRATION ================ 34464.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42246000 114.413 309.677 41.0849 309.677 -39.0531 -44.1473 41.0849 -44.1473 305.336 GPRESSURE: 42246000 46.6019 392.692 -5.8825 124.635 177.89 -158.615 58.9616 30.3795 271.028 PRESSAVG: 42246000 3.24247 26.5371 3.2648 26.5371 -28.5369 12.1342 3.2648 12.1342 -8.46388 GPRESSAVG: 42246000 3.27157 25.6699 4.02814 26.5157 -28.2218 10.6125 6.03583 12.7286 -8.71361 TIMING: 42246000 CPU: 34464.9, 0.00973436/step Wall: 34464.9, 0.00973436/step, 20.9667 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42246000 1896.4565 10368.9900 6857.3976 83.4804 -81770.5273 789.9649 0.0000 0.0000 24158.3011 -37615.9369 307.0068 -61774.2380 -37440.6799 308.8647 126.8988 165.1731 351775.8416 -11.2528 -11.2213 PRESSURE: 42246500 112.023 214.948 -163.508 214.948 153.591 -54.5685 -163.508 -54.5685 530.535 GPRESSURE: 42246500 270.514 253.263 -246.609 75.4691 86.522 -162.43 -330.579 15.8362 563.9 PRESSAVG: 42246500 9.5462 -4.00343 16.8025 -4.00343 -28.5307 16.1498 16.8025 16.1498 4.70007 GPRESSAVG: 42246500 9.64174 -4.88775 16.4358 -4.49133 -29.9304 15.6017 16.0323 16.8275 5.9054 TIMING: 42246500 CPU: 34469.7, 0.00973407/step Wall: 34469.7, 0.00973407/step, 20.9647 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42246500 1903.9691 10293.4226 6850.2816 79.5415 -81522.0987 681.9273 0.0000 0.0000 24453.2922 -37259.6644 310.7556 -61712.9566 -37071.4754 308.1582 265.3828 306.9786 349527.9660 -4.7615 -4.7944 PRESSURE: 42247000 141.294 255.901 -130.039 255.901 -146.917 -102.352 -130.039 -102.352 -49.1536 GPRESSURE: 42247000 101.211 287.357 -70.0628 160.494 -51.6713 -205.623 -124.153 -128.891 -56.1299 PRESSAVG: 42247000 46.0969 -23.6659 35.5577 -23.6659 -48.0797 -28.6626 35.5577 -28.6626 9.32365 GPRESSAVG: 42247000 46.2903 -22.3406 33.6952 -25.2598 -48.0108 -29.5575 35.6709 -29.1224 9.51286 TIMING: 42247000 CPU: 34474.6, 0.00976802/step Wall: 34474.6, 0.00976802/step, 21.0365 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42247000 1866.0954 10467.7817 6842.8643 83.9036 -81249.3484 588.8837 0.0000 0.0000 24476.6615 -36923.1582 311.0526 -61399.8197 -36736.3563 309.9330 -18.2586 -2.1967 349934.2913 2.4469 2.5975 LDB: ============= START OF LOAD BALANCING ============== 34479.7 LDB: ============== END OF LOAD BALANCING =============== 34479.7 LDB: =============== DONE WITH MIGRATION ================ 34479.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34480.1 LDB: Largest compute 116 load 0.040498 is 12.2% of average load 0.331452 LDB: Average compute 0.012465 is 3.8% of average load 0.331452 LDB: TIME 34480.1 LOAD: AVG 0.331452 MAX 0.351728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34480.1 LOAD: AVG 0.331452 MAX 0.351728 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34480.1 LOAD: AVG 0.331452 MAX 0.35075 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34480.1 LDB: =============== DONE WITH MIGRATION ================ 34480.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42247500 466.285 -181.076 65.9845 -181.076 -5.72459 123.538 65.9845 123.538 141.285 GPRESSURE: 42247500 518.748 -62.9025 144.768 -288.307 -15.2175 215.787 -24.4233 118.011 150.197 PRESSAVG: 42247500 26.1846 -4.80752 20.2219 -4.80752 33.9531 -22.1308 20.2219 -22.1308 38.0599 GPRESSAVG: 42247500 26.4466 -5.39488 19.9955 -1.31316 36.8085 -21.2872 19.7207 -23.6191 37.9913 TIMING: 42247500 CPU: 34479.5, 0.00969649/step Wall: 34479.5, 0.00969649/step, 20.8811 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42247500 1879.8034 10440.9580 6908.0527 82.8804 -81911.6713 916.5758 0.0000 0.0000 24492.5754 -37190.8257 311.2548 -61683.4011 -37010.2079 310.4910 200.6152 217.9093 348886.3121 32.7325 33.7488 PRESSURE: 42248000 -215.759 -70.7699 447.181 -70.7699 -476.279 382.38 447.181 382.38 -468.109 GPRESSURE: 42248000 -289.108 -117.272 552.295 3.79468 -462.614 245.93 308.212 360.347 -378.217 PRESSAVG: 42248000 3.93696 -14.8603 -13.5272 -14.8603 34.4581 -12.4368 -13.5272 -12.4368 -18.1828 GPRESSAVG: 42248000 2.41826 -13.9313 -13.6073 -16.3995 34.2145 -14.7774 -11.7127 -10.5236 -18.003 TIMING: 42248000 CPU: 34484.3, 0.00962049/step Wall: 34484.3, 0.00962049/step, 20.7161 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42248000 1885.5003 10457.7371 6833.2777 92.1787 -81516.6663 579.6468 0.0000 0.0000 24398.7019 -37269.6238 310.0619 -61668.3257 -37086.1884 310.2560 -386.7154 -376.6464 350296.0795 6.7374 6.2099 PRESSURE: 42248500 -380.147 -12.9099 61.3585 -12.9099 242.292 98.8248 61.3585 98.8248 214.519 GPRESSURE: 42248500 -197.443 41.8112 47.0278 -174.294 98.8459 192.263 -40.6895 10.0834 167.48 PRESSAVG: 42248500 -50.2184 44.4246 -49.7789 44.4246 18.0246 -4.57793 -49.7789 -4.57793 -6.55537 GPRESSAVG: 42248500 -49.9021 43.4904 -48.5733 44.3915 15.1986 -3.11973 -49.8683 -6.45807 -7.1682 TIMING: 42248500 CPU: 34489.2, 0.00980436/step Wall: 34489.2, 0.00980436/step, 21.1107 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42248500 1881.9735 10544.4631 6861.0848 75.4266 -81480.4497 530.8899 0.0000 0.0000 24241.2811 -37345.3306 308.0614 -61586.6117 -37165.4899 309.3364 25.5546 22.9611 350658.4897 -12.9164 -13.9572 LDB: ============= START OF LOAD BALANCING ============== 34495.3 LDB: ============== END OF LOAD BALANCING =============== 34495.3 LDB: =============== DONE WITH MIGRATION ================ 34495.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34495.7 LDB: Largest compute 78 load 0.043678 is 13.2% of average load 0.330220 LDB: Average compute 0.012430 is 3.8% of average load 0.330220 LDB: TIME 34495.7 LOAD: AVG 0.33022 MAX 0.35094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34495.7 LOAD: AVG 0.33022 MAX 0.35094 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34495.7 LOAD: AVG 0.33022 MAX 0.349433 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34495.7 LDB: =============== DONE WITH MIGRATION ================ 34495.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42249000 203.417 104.056 5.99448 104.056 301.671 -408.442 5.99448 -408.442 215.269 GPRESSURE: 42249000 139.43 175.788 -47.9719 67.0254 307.241 -318.109 -129.07 -285.097 284.468 PRESSAVG: 42249000 -10.2188 -6.65423 -23.1728 -6.65423 10.7192 74.1315 -23.1728 74.1315 1.35186 GPRESSAVG: 42249000 -10.7629 -6.9288 -24.3106 -7.11511 9.83005 74.1911 -23.3558 72.0024 0.679906 TIMING: 42249000 CPU: 34494.1, 0.00979615/step Wall: 34494.1, 0.00979615/step, 21.0917 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42249000 1829.7290 10378.9890 6861.6874 102.1239 -81521.0999 842.6965 0.0000 0.0000 24465.1327 -37040.7413 310.9061 -61505.8740 -36866.8015 309.5115 240.1190 243.7132 349947.8083 0.6174 -0.0843 PRESSURE: 42249500 475.295 -150.808 96.6849 -150.808 536.515 -84.5351 96.6849 -84.5351 68.7499 GPRESSURE: 42249500 511.294 -7.78486 206.553 -101.691 562.973 -1.36405 155.387 -145.293 121.065 PRESSAVG: 42249500 6.48643 5.1075 -8.57438 5.1075 21.8574 10.8791 -8.57438 10.8791 14.5886 GPRESSAVG: 42249500 5.94608 5.12422 -6.40737 6.16397 23.0565 10.6113 -8.13621 8.90577 13.3074 TIMING: 42249500 CPU: 34499, 0.00980079/step Wall: 34499, 0.00980079/step, 21.1003 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42249500 1863.6463 10373.0617 6908.4863 99.9056 -81344.2218 806.0819 0.0000 0.0000 24453.4936 -36839.5464 310.7582 -61293.0400 -36666.8854 310.4538 360.1867 398.4441 352101.4763 14.3108 14.1033 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 -476.734 74.0096 -302.216 74.0096 -533.629 -207.326 -302.216 -207.326 -163.077 GPRESSURE: 42250000 -420.538 -127.305 -268.288 46.3462 -473.107 -229.932 -147.73 -184.554 -164.941 PRESSAVG: 42250000 -49.1125 -4.1906 40.3935 -4.1906 5.90105 -9.98578 40.3935 -9.98578 14.5639 GPRESSAVG: 42250000 -46.8707 -4.46715 40.607 -4.51437 5.87702 -11.2366 40.7906 -6.15136 15.8113 TIMING: 42250000 CPU: 34503.9, 0.00983586/step Wall: 34503.9, 0.00983586/step, 21.1744 hours remaining, 3932.792969 MB of memory 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 1928.5306 10369.8888 6781.5706 86.6716 -81546.0281 617.4695 0.0000 0.0000 24334.3413 -37427.5557 309.2440 -61761.8970 -37254.0240 310.9148 -391.1466 -352.8619 351082.9347 -9.5492 -8.3941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42250000 PRESSURE: 42250500 -468.014 84.3836 343.794 84.3836 97.8101 -150.743 343.794 -150.743 244.272 GPRESSURE: 42250500 -392.052 76.0621 187.006 71.8444 118.544 -50.4893 247.861 -173.648 277.998 PRESSAVG: 42250500 21.912 -20.4776 40.2491 -20.4776 -40.5505 64.2211 40.2491 64.2211 6.73799 GPRESSAVG: 42250500 21.292 -20.3852 38.0048 -21.4562 -39.8905 64.9028 39.9001 63.3353 7.08487 TIMING: 42250500 CPU: 34508.8, 0.00971942/step Wall: 34508.8, 0.00971942/step, 20.9224 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42250500 1943.0736 10328.6330 6878.5057 83.9304 -81679.3499 755.6161 0.0000 0.0000 24187.3195 -37502.2715 307.3756 -61689.5910 -37326.6135 309.0571 -41.9773 1.4967 350422.5207 -3.9668 -3.8379 LDB: ============= START OF LOAD BALANCING ============== 34510.9 LDB: ============== END OF LOAD BALANCING =============== 34510.9 LDB: =============== DONE WITH MIGRATION ================ 34510.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34511.3 LDB: Largest compute 107 load 0.041526 is 12.6% of average load 0.330692 LDB: Average compute 0.012446 is 3.8% of average load 0.330692 LDB: TIME 34511.3 LOAD: AVG 0.330692 MAX 0.36216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34511.3 LOAD: AVG 0.330692 MAX 0.36216 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34511.3 LOAD: AVG 0.330692 MAX 0.34984 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34511.4 LDB: =============== DONE WITH MIGRATION ================ 34511.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42251000 -125.293 79.9001 185.138 79.9001 -349.185 -148.729 185.138 -148.729 -349.805 GPRESSURE: 42251000 72.357 -153.043 288.036 292.197 -403.77 -16.6052 155.561 16.5202 -401.83 PRESSAVG: 42251000 -10.7956 29.3325 20.4921 29.3325 -44.7167 -66.9922 20.4921 -66.9922 -31.3226 GPRESSAVG: 42251000 -10.1609 30.1915 23.41 29.4468 -44.5537 -66.4119 19.4735 -65.963 -33.3342 TIMING: 42251000 CPU: 34513.7, 0.00979994/step Wall: 34513.7, 0.00979994/step, 21.0944 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42251000 1854.0941 10330.7738 6866.3849 88.6626 -81401.0984 486.8009 0.0000 0.0000 24355.5024 -37418.8796 309.5129 -61774.3820 -37235.2508 308.9449 -274.7610 -244.4142 351447.8436 -28.9450 -29.3496 PRESSURE: 42251500 280.293 -89.8474 147.107 -89.8474 -569.514 382.425 147.107 382.425 -186.368 GPRESSURE: 42251500 264.129 -39.4744 98.2169 -91.3929 -548.305 398.515 165.217 287.934 -161.296 PRESSAVG: 42251500 33.3883 23.7756 86.8066 23.7756 -25.0664 2.41612 86.8066 2.41612 -11.7982 GPRESSAVG: 42251500 31.5911 25.2204 86.643 22.0531 -25.494 2.14495 87.0139 2.28273 -12.0962 TIMING: 42251500 CPU: 34518.5, 0.00969133/step Wall: 34518.5, 0.00969133/step, 20.8593 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42251500 1876.1366 10407.0481 6841.4281 86.4208 -81757.8921 694.5089 0.0000 0.0000 24569.2486 -37283.1012 312.2292 -61852.3498 -37096.0064 309.1924 -158.5297 -148.4905 349921.7082 -1.1588 -1.9997 PRESSURE: 42252000 -305.068 335.434 79.1627 335.434 -496.134 301.366 79.1627 301.366 424.041 GPRESSURE: 42252000 -143.5 298.978 -51.8075 277.22 -569.933 437.521 152.978 3.4311 365.817 PRESSAVG: 42252000 40.1015 16.5288 73.9782 16.5288 -6.88081 23.0967 73.9782 23.0967 24.5336 GPRESSAVG: 42252000 40.9319 14.6894 72.5908 17.2005 -7.49116 22.5291 72.5764 22.5174 23.994 TIMING: 42252000 CPU: 34523.3, 0.00965528/step Wall: 34523.3, 0.00965528/step, 20.7803 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42252000 1965.0777 10484.5876 6778.6008 84.8335 -81530.6447 728.3882 0.0000 0.0000 24318.9241 -37170.2326 309.0481 -61489.1568 -36993.1675 310.5116 -125.7204 -115.8722 350362.8930 19.2514 19.1449 LDB: ============= START OF LOAD BALANCING ============== 34526.5 LDB: ============== END OF LOAD BALANCING =============== 34526.5 LDB: =============== DONE WITH MIGRATION ================ 34526.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34526.9 LDB: Largest compute 78 load 0.042615 is 13.0% of average load 0.328978 LDB: Average compute 0.012428 is 3.8% of average load 0.328978 LDB: TIME 34526.9 LOAD: AVG 0.328978 MAX 0.354891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34526.9 LOAD: AVG 0.328978 MAX 0.354891 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34526.9 LOAD: AVG 0.328978 MAX 0.348022 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34526.9 LDB: =============== DONE WITH MIGRATION ================ 34526.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42252500 95.5841 -66.0827 78.1836 -66.0827 46.1077 -201.736 78.1836 -201.736 126.527 GPRESSURE: 42252500 182.09 -43.5392 -22.2164 137.249 30.0214 -57.8028 18.2892 -184.36 104.103 PRESSAVG: 42252500 -14.8607 -32.4621 61.4175 -32.4621 -5.33816 -26.1202 61.4175 -26.1202 15.1819 GPRESSAVG: 42252500 -16.7108 -29.3011 59.3435 -32.0004 -3.55533 -25.8795 63.3259 -25.8584 16.8253 TIMING: 42252500 CPU: 34528.2, 0.00971228/step Wall: 34528.2, 0.00971228/step, 20.9016 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42252500 1899.5732 10427.8635 6921.1602 95.5066 -81463.1785 695.2712 0.0000 0.0000 24612.6607 -36811.1431 312.7809 -61423.8038 -36637.6764 310.7189 89.4061 105.4047 349840.8640 -1.6723 -1.1470 PRESSURE: 42253000 -83.8962 92.0168 71.0407 92.0168 -637.603 -62.5044 71.0407 -62.5044 -651.582 GPRESSURE: 42253000 -179.348 -8.55429 -81.3603 173.553 -523.495 -98.1503 137.188 121.843 -588.886 PRESSAVG: 42253000 -7.88132 20.4743 50.3374 20.4743 -14.0223 11.0957 50.3374 11.0957 23.6082 GPRESSAVG: 42253000 -7.06572 19.8776 51.1153 20.1633 -15.0753 9.81316 49.2854 12.8243 25.4489 TIMING: 42253000 CPU: 34533, 0.00962605/step Wall: 34533, 0.00962605/step, 20.7147 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42253000 1870.6575 10407.7834 6882.5164 94.4936 -81178.4508 532.9101 0.0000 0.0000 24358.3176 -37031.7723 309.5487 -61390.0899 -36851.4564 311.4992 -457.6938 -430.5765 352527.7996 0.5682 1.1026 PRESSURE: 42253500 55.2952 -416.411 -247.892 -416.411 -262.448 121.415 -247.892 121.415 -673.502 GPRESSURE: 42253500 7.55576 -373.947 -130.916 -498.724 -197.458 59.0337 -217.542 35.6942 -667.567 PRESSAVG: 42253500 31.7235 53.9616 8.85914 53.9616 -35.318 -46.3065 8.85914 -46.3065 -5.92556 GPRESSAVG: 42253500 29.9065 50.8852 9.63492 53.7806 -36.3594 -45.4777 11.2685 -46.7353 -5.33152 TIMING: 42253500 CPU: 34537.8, 0.00960612/step Wall: 34537.8, 0.00960612/step, 20.6705 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42253500 1942.5026 10441.2131 6831.5989 83.1628 -81503.1605 736.1569 0.0000 0.0000 24224.0643 -37244.4619 307.8426 -61468.5262 -37078.8574 310.1340 -293.5518 -285.8231 350844.2554 -3.1734 -3.9281 LDB: ============= START OF LOAD BALANCING ============== 34541.9 LDB: ============== END OF LOAD BALANCING =============== 34541.9 LDB: =============== DONE WITH MIGRATION ================ 34541.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34542.3 LDB: Largest compute 77 load 0.041142 is 12.4% of average load 0.330468 LDB: Average compute 0.012450 is 3.8% of average load 0.330468 LDB: TIME 34542.3 LOAD: AVG 0.330468 MAX 0.35609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34542.3 LOAD: AVG 0.330468 MAX 0.35609 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34542.3 LOAD: AVG 0.330468 MAX 0.349001 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34542.3 LDB: =============== DONE WITH MIGRATION ================ 34542.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42254000 877.043 137.608 291.806 137.608 227.797 234.453 291.806 234.453 467.821 GPRESSURE: 42254000 920.613 273.091 267.679 58.7293 393.22 362.381 289.385 184.116 314.412 PRESSAVG: 42254000 13.3967 -6.31332 12.7979 -6.31332 11.5516 -51.5111 12.7979 -51.5111 9.22345 GPRESSAVG: 42254000 13.0504 -6.03093 13.5587 -5.59974 12.2435 -50.1858 10.4784 -50.2122 8.43689 TIMING: 42254000 CPU: 34542.6, 0.00966075/step Wall: 34542.6, 0.00966075/step, 20.7867 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42254000 1929.0975 10434.6000 6817.9660 99.3269 -81738.3702 721.9937 0.0000 0.0000 24336.8024 -37398.5837 309.2753 -61735.3860 -37222.3625 309.1810 524.2203 542.7485 348811.7827 11.3906 11.2436 PRESSURE: 42254500 -134.184 218.113 -26.1208 218.113 -276.982 130.941 -26.1208 130.941 174.729 GPRESSURE: 42254500 -134.426 207.825 -60.4221 301.526 -155.459 76.677 -59.9314 234.611 79.1262 PRESSAVG: 42254500 33.3524 9.03919 -1.62519 9.03919 -62.8052 45.3818 -1.62519 45.3818 -35.0149 GPRESSAVG: 42254500 32.1719 8.56192 -3.78818 13.0335 -62.0501 42.0652 -0.377532 43.4962 -34.5871 TIMING: 42254500 CPU: 34547.5, 0.00963244/step Wall: 34547.5, 0.00963244/step, 20.7245 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42254500 1929.2692 10386.9205 6894.6276 88.3970 -81336.1217 363.0840 0.0000 0.0000 24466.8234 -37207.0000 310.9276 -61673.8234 -37021.5493 309.3763 -78.8123 -70.2529 351201.4347 -21.4892 -21.4884 PRESSURE: 42255000 -174.137 -214.409 -116.43 -214.409 9.51133 -87.9336 -116.43 -87.9336 266.271 GPRESSURE: 42255000 4.20715 -113.646 -135.734 -81.7133 73.327 -228.388 -192.016 -37.5592 63.0601 PRESSAVG: 42255000 -13.0296 -0.140434 -11.9576 -0.140434 45.9914 29.6801 -11.9576 29.6801 0.342139 GPRESSAVG: 42255000 -9.78758 1.68296 -9.70083 0.0275101 45.686 30.1454 -11.9595 30.2488 0.770847 TIMING: 42255000 CPU: 34552.3, 0.00970214/step Wall: 34552.3, 0.00970214/step, 20.8731 hours remaining, 3932.792969 MB of memory 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 1805.8410 10313.7720 6846.9219 95.1340 -81382.0478 572.4438 0.0000 0.0000 24518.3722 -37229.5629 311.5827 -61747.9350 -37052.0480 309.9191 33.8817 46.8648 351423.4709 11.1013 12.2231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42255000 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 LDB: ============= START OF LOAD BALANCING ============== 34557.4 LDB: ============== END OF LOAD BALANCING =============== 34557.4 LDB: =============== DONE WITH MIGRATION ================ 34557.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34557.8 LDB: Largest compute 2577 load 0.043769 is 13.3% of average load 0.330018 LDB: Average compute 0.012424 is 3.8% of average load 0.330018 LDB: TIME 34557.8 LOAD: AVG 0.330018 MAX 0.355215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34557.8 LOAD: AVG 0.330018 MAX 0.355215 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34557.8 LOAD: AVG 0.330018 MAX 0.349325 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34557.9 LDB: =============== DONE WITH MIGRATION ================ 34557.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42255500 264.136 283.059 259.108 283.059 0.373284 -74.2949 259.108 -74.2949 -120.917 GPRESSURE: 42255500 233.446 406.182 298.149 240.614 129.644 -123.225 -0.279349 140.836 -83.8824 PRESSAVG: 42255500 -13.3814 -34.3869 -5.62539 -34.3869 -7.39431 60.2273 -5.62539 60.2273 -9.16798 GPRESSAVG: 42255500 -14.2622 -36.7975 -5.96696 -35.7039 -5.34757 60.1206 -3.22683 58.7548 -8.32691 TIMING: 42255500 CPU: 34557.2, 0.00983739/step Wall: 34557.2, 0.00983739/step, 21.1627 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42255500 1940.2728 10347.5937 6811.4894 93.0133 -81329.9039 654.6786 0.0000 0.0000 24392.8837 -37089.9723 309.9879 -61482.8560 -36918.6342 309.3829 47.8639 93.0692 351968.0180 -9.9812 -9.3122 PRESSURE: 42256000 -186.748 356.706 -338.128 356.706 -420.101 -85.7226 -338.128 -85.7226 138.313 GPRESSURE: 42256000 -292.455 210.855 -227.63 213.856 -263.92 -80.6447 -59.4762 72.3793 114.517 PRESSAVG: 42256000 5.74988 1.76449 27.1074 1.76449 -10.415 36.2902 27.1074 36.2902 -0.0966519 GPRESSAVG: 42256000 6.03875 2.09138 27.8257 1.33842 -9.47201 38.1264 26.7004 36.1892 -0.61319 TIMING: 42256000 CPU: 34562.1, 0.00967288/step Wall: 34562.1, 0.00967288/step, 20.8074 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42256000 1890.7804 10482.2776 6801.6937 88.9534 -81168.3069 573.6884 0.0000 0.0000 24366.9952 -36963.9182 309.6589 -61330.9134 -36790.7803 309.6105 -156.1786 -147.2859 350899.1922 -1.5872 -1.3488 PRESSURE: 42256500 88.3359 102.86 -14.1651 102.86 -107.88 29.551 -14.1651 29.551 124.322 GPRESSURE: 42256500 70.269 11.7582 45.1008 246.292 110.504 65.8989 -194.813 -21.868 5.861 PRESSAVG: 42256500 -9.02483 53.3866 -18.8768 53.3866 26.5513 45.6381 -18.8768 45.6381 -32.2028 GPRESSAVG: 42256500 -9.72192 52.625 -18.0031 54.1112 27.1397 45.8988 -17.8057 44.6437 -31.9702 TIMING: 42256500 CPU: 34566.9, 0.00968237/step Wall: 34566.9, 0.00968238/step, 20.8265 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42256500 1880.0738 10498.5024 6778.3061 84.2057 -81124.8471 447.3111 0.0000 0.0000 24456.7690 -36979.6790 310.7998 -61436.4480 -36797.1166 310.2129 34.9260 62.2112 351246.7885 -4.8921 -4.8508 LDB: ============= START OF LOAD BALANCING ============== 34572.9 LDB: ============== END OF LOAD BALANCING =============== 34572.9 LDB: =============== DONE WITH MIGRATION ================ 34572.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34573.3 LDB: Largest compute 2466 load 0.041865 is 12.6% of average load 0.331828 LDB: Average compute 0.012513 is 3.8% of average load 0.331828 LDB: TIME 34573.3 LOAD: AVG 0.331828 MAX 0.355849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34573.3 LOAD: AVG 0.331828 MAX 0.355849 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34573.3 LOAD: AVG 0.331828 MAX 0.351261 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34573.3 LDB: =============== DONE WITH MIGRATION ================ 34573.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42257000 -142.949 179.2 55.4193 179.2 -469.959 515.437 55.4193 515.437 -644.248 GPRESSURE: 42257000 -182.351 -18.5011 56.9226 114.181 -524.255 481.12 136.717 443.516 -459.576 PRESSAVG: 42257000 -26.8942 24.4484 15.589 24.4484 75.9684 20.4485 15.589 20.4485 -6.65679 GPRESSAVG: 42257000 -27.6992 23.8582 15.5248 23.1572 77.3251 20.4737 13.597 19.8326 -6.47801 TIMING: 42257000 CPU: 34571.7, 0.00965418/step Wall: 34571.7, 0.00965417/step, 20.7645 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42257000 1908.0917 10460.9908 6835.2075 86.6501 -81169.7347 375.8355 0.0000 0.0000 24364.2314 -37138.7277 309.6238 -61502.9591 -36970.5583 310.9370 -419.0521 -388.7274 349667.4644 14.1391 14.3826 PRESSURE: 42257500 -408.25 -292.856 344.226 -292.856 -732.778 167.384 344.226 167.384 -188.812 GPRESSURE: 42257500 -349.983 -334.828 445.63 -170.824 -667.714 135.06 333.418 367.463 -216.376 PRESSAVG: 42257500 -27.8925 50.8988 -1.86632 50.8988 31.2911 -14.2923 -1.86632 -14.2923 22.7113 GPRESSAVG: 42257500 -29.158 51.7398 -0.622131 50.6722 31.1466 -13.23 -1.59965 -14.8233 24.046 TIMING: 42257500 CPU: 34576.5, 0.00964005/step Wall: 34576.5, 0.00964005/step, 20.7328 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42257500 1911.2703 10436.2031 6801.7737 86.4357 -81475.7400 454.1180 0.0000 0.0000 24371.1470 -37414.7922 309.7117 -61785.9391 -37235.3110 309.8509 -443.2799 -411.3575 350166.5982 8.7033 8.6782 PRESSURE: 42258000 9.41078 -138.961 -321.315 -138.961 -143.615 -3.02724 -321.315 -3.02724 -222.622 GPRESSURE: 42258000 114.576 -116.904 -274.261 -197.383 -192.336 -90.6755 -246.477 -97.2291 -260.662 PRESSAVG: 42258000 19.497 -30.1482 89.4896 -30.1482 3.08006 50.961 89.4896 50.961 18.6354 GPRESSAVG: 42258000 19.1052 -29.2556 87.7469 -28.6666 1.47083 51.1832 87.6988 50.8592 19.056 TIMING: 42258000 CPU: 34581.4, 0.00964023/step Wall: 34581.4, 0.00964023/step, 20.7319 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42258000 1911.9831 10403.3038 6870.3135 88.6439 -81286.7118 388.7539 0.0000 0.0000 24442.0267 -37181.6868 310.6125 -61623.7135 -37001.3109 309.4890 -118.9420 -112.8072 351435.6158 13.7375 13.2107 PRESSURE: 42258500 -60.9658 4.44712 62.0385 4.44712 -715.006 -83.6244 62.0385 -83.6244 -278.443 GPRESSURE: 42258500 -113.086 100.243 259.691 109.76 -422.169 50.3852 38.8001 54.8474 -482.543 PRESSAVG: 42258500 -43.8431 7.88679 21.0567 7.88679 40.586 -1.05541 21.0567 -1.05541 0.93862 GPRESSAVG: 42258500 -41.911 6.51935 19.2946 7.47656 42.1526 -0.527128 23.1251 -1.558 0.888679 TIMING: 42258500 CPU: 34586.2, 0.00964879/step Wall: 34586.2, 0.00964879/step, 20.7489 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42258500 1975.5133 10404.0904 6859.4594 95.3867 -81839.5834 762.8107 0.0000 0.0000 24336.3206 -37406.0024 309.2691 -61742.3229 -37227.7494 309.2909 -351.4716 -339.2661 350722.4047 -0.7728 0.3768 LDB: ============= START OF LOAD BALANCING ============== 34588.4 LDB: ============== END OF LOAD BALANCING =============== 34588.4 LDB: =============== DONE WITH MIGRATION ================ 34588.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34588.8 LDB: Largest compute 2548 load 0.042860 is 13.0% of average load 0.328891 LDB: Average compute 0.012415 is 3.8% of average load 0.328891 LDB: TIME 34588.8 LOAD: AVG 0.328891 MAX 0.351135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34588.8 LOAD: AVG 0.328891 MAX 0.351135 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34588.8 LOAD: AVG 0.328891 MAX 0.348248 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34588.8 LDB: =============== DONE WITH MIGRATION ================ 34588.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42259000 -565.016 -126.302 238.816 -126.302 -913.904 187.711 238.816 187.711 -184.938 GPRESSURE: 42259000 -656.628 -3.45401 173.954 -83.7626 -807.637 103.696 142.481 159.338 -147.716 PRESSAVG: 42259000 1.73693 -23.8244 -46.6785 -23.8244 -8.10506 -44.5696 -46.6785 -44.5696 -11.3677 GPRESSAVG: 42259000 1.68938 -21.8372 -44.8693 -24.7226 -8.56402 -45.0372 -46.1029 -45.8202 -11.2566 TIMING: 42259000 CPU: 34591, 0.0096867/step Wall: 34591, 0.0096867/step, 20.8291 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42259000 1941.8580 10467.8812 6822.8638 86.0197 -81454.3433 645.5588 0.0000 0.0000 24508.4342 -36981.7275 311.4564 -61490.1617 -36797.4012 309.7909 -554.6194 -537.3273 351956.4493 -5.9119 -6.0437 PRESSURE: 42259500 69.9248 65.2051 122.481 65.2051 -279.172 -71.9565 122.481 -71.9565 -38.9842 GPRESSURE: 42259500 -20.2517 21.1283 61.3675 16.9065 -170.99 85.6804 111.51 -200.707 27.9661 PRESSAVG: 42259500 -20.409 39.191 15.6628 39.191 22.1106 -0.433698 15.6628 -0.433698 -16.6556 GPRESSAVG: 42259500 -21.3335 39.9919 15.4582 40.491 24.4127 -0.0656308 15.7512 0.914231 -16.206 TIMING: 42259500 CPU: 34595.8, 0.0095867/step Wall: 34595.8, 0.0095867/step, 20.6127 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42259500 1906.8868 10364.2636 6793.5004 86.8692 -81240.4239 631.7387 0.0000 0.0000 24370.1395 -37087.0258 309.6989 -61457.1652 -36902.4015 310.7554 -82.7438 -54.4252 350274.1527 -4.9847 -4.3756 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 -66.0554 -50.4858 -113.758 -50.4858 -150.956 372.046 -113.758 372.046 440.176 GPRESSURE: 42260000 -79.3801 33.4782 -100.272 83.6288 -26.3375 196.573 -41.3456 305.531 362.15 PRESSAVG: 42260000 -9.48905 32.008 20.5064 32.008 -13.8308 -17.7481 20.5064 -17.7481 -25.6252 GPRESSAVG: 42260000 -7.61877 32.5343 21.7749 30.4636 -12.8075 -19.1458 21.7423 -17.24 -27.5553 TIMING: 42260000 CPU: 34600.7, 0.00972677/step Wall: 34600.7, 0.00972677/step, 20.9126 hours remaining, 3932.792969 MB of memory 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 1886.5653 10378.5133 6876.7890 96.1400 -81775.8921 843.5819 0.0000 0.0000 24594.2632 -37100.0393 312.5471 -61694.3025 -36921.9817 310.7750 74.3881 85.4776 350626.5116 -16.3150 -15.9938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42260000 LDB: ============= START OF LOAD BALANCING ============== 34603.9 LDB: ============== END OF LOAD BALANCING =============== 34603.9 LDB: =============== DONE WITH MIGRATION ================ 34603.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34604.3 LDB: Largest compute 2733 load 0.044827 is 13.6% of average load 0.329876 LDB: Average compute 0.012434 is 3.8% of average load 0.329876 LDB: TIME 34604.3 LOAD: AVG 0.329876 MAX 0.357883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34604.3 LOAD: AVG 0.329876 MAX 0.357883 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34604.3 LOAD: AVG 0.329876 MAX 0.347649 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34604.3 LDB: =============== DONE WITH MIGRATION ================ 34604.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42260500 381.867 33.8943 106.238 33.8943 -114.249 65.0279 106.238 65.0279 264.056 GPRESSURE: 42260500 329.132 -36.5374 189.891 3.4734 -100.464 -11.4784 90.7064 175.971 384.812 PRESSAVG: 42260500 8.23022 -7.3514 50.8698 -7.3514 -77.3303 -14.653 50.8698 -14.653 2.25876 GPRESSAVG: 42260500 7.06341 -8.33357 50.0971 -8.60014 -77.8936 -14.7795 49.5422 -13.1224 4.0497 TIMING: 42260500 CPU: 34605.5, 0.00967274/step Wall: 34605.5, 0.00967274/step, 20.7951 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42260500 1897.6963 10383.9827 6853.4630 80.7328 -81394.0410 777.8034 0.0000 0.0000 24455.6305 -36944.7322 310.7853 -61400.3627 -36767.3973 310.8993 177.2246 204.4935 352632.9976 -22.2805 -22.2602 PRESSURE: 42261000 -185.462 461.598 216.708 461.598 -303.128 -21.5089 216.708 -21.5089 -269.177 GPRESSURE: 42261000 -138.453 444.088 277.573 506.035 -300.44 20.8583 164.26 -197.557 -217.051 PRESSAVG: 42261000 0.33159 -13.192 -16.9961 -13.192 3.01058 -64.3665 -16.9961 -64.3665 5.75427 GPRESSAVG: 42261000 0.16623 -14.7959 -16.7619 -12.9326 2.78587 -61.8246 -19.2028 -64.0157 6.58931 TIMING: 42261000 CPU: 34610.3, 0.00959621/step Wall: 34610.3, 0.00959621/step, 20.6292 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42261000 1890.4523 10367.2768 6839.4129 86.2067 -81130.2840 672.5790 0.0000 0.0000 24671.2212 -36603.1351 313.5251 -61274.3562 -36422.6311 311.9308 -252.5892 -218.6481 353107.5836 3.0321 3.1805 PRESSURE: 42261500 159.351 -27.8265 65.0589 -27.8265 -332.228 -225.216 65.0589 -225.216 -45.962 GPRESSURE: 42261500 171.08 101.571 136.561 -107.013 -162.36 -154.049 162.627 -264.171 -187.46 PRESSAVG: 42261500 14.5927 31.0092 -8.35874 31.0092 -57.5485 -45.4247 -8.35874 -45.4247 -40.9158 GPRESSAVG: 42261500 15.8646 32.2162 -10.077 31.0721 -56.1162 -46.757 -7.93202 -45.1347 -40.9693 TIMING: 42261500 CPU: 34615.1, 0.00953315/step Wall: 34615.1, 0.00953315/step, 20.4923 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42261500 1873.1005 10377.1878 6814.7467 94.4568 -81327.1170 710.3145 0.0000 0.0000 24437.2584 -37020.0523 310.5519 -61457.3107 -36836.0396 311.1711 -72.9464 -59.5802 351927.1308 -27.9572 -27.0736 LDB: ============= START OF LOAD BALANCING ============== 34619.2 LDB: ============== END OF LOAD BALANCING =============== 34619.2 LDB: =============== DONE WITH MIGRATION ================ 34619.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34619.6 LDB: Largest compute 78 load 0.043120 is 13.1% of average load 0.328209 LDB: Average compute 0.012402 is 3.8% of average load 0.328209 LDB: TIME 34619.6 LOAD: AVG 0.328209 MAX 0.353922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34619.6 LOAD: AVG 0.328209 MAX 0.353922 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34619.6 LOAD: AVG 0.328209 MAX 0.346808 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34619.6 LDB: =============== DONE WITH MIGRATION ================ 34619.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42262000 303.087 -183.987 -96.0152 -183.987 67.7438 -417.55 -96.0152 -417.55 216.966 GPRESSURE: 42262000 232.909 -166.61 -106.111 -445.215 237.275 -341.776 -133.033 -188.545 214.294 PRESSAVG: 42262000 21.4288 -5.984 -9.64516 -5.984 -32.8779 -21.5131 -9.64516 -21.5131 -12.5436 GPRESSAVG: 42262000 22.3509 -5.37059 -10.1309 -4.94249 -31.4975 -21.7895 -8.82427 -22.7907 -11.431 TIMING: 42262000 CPU: 34619.9, 0.00965266/step Wall: 34619.9, 0.00965266/step, 20.7479 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42262000 1926.5874 10369.9510 6837.7427 98.2474 -81300.5874 674.5953 0.0000 0.0000 24239.8966 -37153.5669 308.0438 -61393.4635 -36976.6146 310.6169 195.9325 228.1591 352598.4540 -7.9976 -6.8592 PRESSURE: 42262500 -282.718 -239.07 257.085 -239.07 -622.129 130.168 257.085 130.168 280.654 GPRESSURE: 42262500 -264.917 -293.632 191.065 -211.681 -610.493 108.879 91.1184 92.5597 356.185 PRESSAVG: 42262500 21.8131 -78.5899 -48.144 -78.5899 -71.2908 -4.22781 -48.144 -4.22781 -16.9808 GPRESSAVG: 42262500 20.4813 -76.6242 -47.0318 -77.744 -70.9346 -3.59793 -49.0266 -4.71973 -17.848 TIMING: 42262500 CPU: 34624.7, 0.00960222/step Wall: 34624.7, 0.00960222/step, 20.6381 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42262500 1961.3769 10450.7776 6856.3612 82.9501 -81520.1998 577.2314 0.0000 0.0000 24383.3533 -37208.1494 309.8668 -61591.5026 -37023.1415 309.5693 -208.0643 -173.0747 350479.6122 -22.1529 -22.7671 PRESSURE: 42263000 328.158 -284.838 -100.54 -284.838 49.0033 -555.422 -100.54 -555.422 137.263 GPRESSURE: 42263000 291.65 -17.4704 -35.934 -392.122 97.212 -345.149 -169.214 -438.043 181.96 PRESSAVG: 42263000 57.2642 -22.9865 77.6288 -22.9865 -6.4292 -65.3333 77.6288 -65.3333 -2.1992 GPRESSAVG: 42263000 57.5874 -21.9367 77.8683 -24.2941 -6.81823 -64.7757 78.6288 -65.8756 -2.72447 TIMING: 42263000 CPU: 34629.5, 0.00957049/step Wall: 34629.5, 0.00957049/step, 20.5686 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42263000 1892.4355 10443.9553 6807.8893 96.4996 -81493.4622 664.4999 0.0000 0.0000 24337.8486 -37250.3340 309.2885 -61588.1825 -37066.3039 310.3482 171.4748 190.2741 352321.2969 16.2120 16.0149 LDB: ============= START OF LOAD BALANCING ============== 34634.5 LDB: ============== END OF LOAD BALANCING =============== 34634.5 LDB: =============== DONE WITH MIGRATION ================ 34634.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34634.9 LDB: Largest compute 2662 load 0.044660 is 13.6% of average load 0.328432 LDB: Average compute 0.012412 is 3.8% of average load 0.328432 LDB: TIME 34634.9 LOAD: AVG 0.328432 MAX 0.350324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34634.9 LOAD: AVG 0.328432 MAX 0.350324 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34634.9 LOAD: AVG 0.328432 MAX 0.34566 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34634.9 LDB: =============== DONE WITH MIGRATION ================ 34634.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42263500 109.285 22.0014 152.173 22.0014 -224.509 -31.675 152.173 -31.675 -38.2334 GPRESSURE: 42263500 52.9602 -23.0291 22.5038 23.7805 -128.61 -68.6516 -21.2482 153.883 -49.4874 PRESSAVG: 42263500 80.2978 -27.2072 26.6758 -27.2072 -31.3251 -18.8757 26.6758 -18.8757 -19.36 GPRESSAVG: 42263500 79.9899 -27.9779 25.2485 -27.3489 -31.3501 -18.9771 27.8491 -17.9243 -19.7751 TIMING: 42263500 CPU: 34634.3, 0.00956255/step Wall: 34634.3, 0.00956255/step, 20.5502 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42263500 1916.0696 10531.5784 6819.6877 82.4467 -81264.1841 469.2706 0.0000 0.0000 24426.3957 -37018.7354 310.4138 -61445.1311 -36841.0471 310.1039 -51.1526 -41.7123 350163.4576 9.8709 9.6216 PRESSURE: 42264000 -9.87188 178.571 361.796 178.571 -123.792 -205.369 361.796 -205.369 -599.381 GPRESSURE: 42264000 18.8284 200.923 396 75.0691 -74.8678 -174.417 291.197 25.4961 -644.732 PRESSAVG: 42264000 19.9777 -21.0548 -2.01832 -21.0548 -53.3759 -62.8888 -2.01832 -62.8888 -7.40596 GPRESSAVG: 42264000 17.9497 -21.0262 -1.82841 -21.7284 -51.193 -62.059 -2.58294 -62.6262 -8.09137 TIMING: 42264000 CPU: 34639.1, 0.00957639/step Wall: 34639.1, 0.00957639/step, 20.5786 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42264000 1921.5340 10566.2200 6866.3496 92.1669 -81451.5091 756.4958 0.0000 0.0000 24322.8827 -36925.8601 309.0984 -61248.7428 -36758.9967 310.6494 -244.3481 -233.5906 351263.2415 -13.6014 -13.7782 PRESSURE: 42264500 -359.573 646.319 427.275 646.319 58.6048 -355.021 427.275 -355.021 279.025 GPRESSURE: 42264500 -237.288 412.332 508.79 405.93 136.164 -224.176 467.836 -202.215 179.121 PRESSAVG: 42264500 -27.8144 -14.6159 -5.12161 -14.6159 4.12246 2.13142 -5.12161 2.13142 -8.45856 GPRESSAVG: 42264500 -28.2422 -14.925 -3.66284 -14.8301 2.56007 1.73237 -4.62941 3.44054 -7.10191 TIMING: 42264500 CPU: 34643.9, 0.00956819/step Wall: 34643.9, 0.00956819/step, 20.5596 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42264500 1926.2766 10340.6621 6910.8639 86.3739 -81251.1559 610.8227 0.0000 0.0000 24309.6522 -37066.5046 308.9302 -61376.1568 -36888.9086 309.6747 -7.3146 25.9990 350216.5793 -10.7168 -10.9280 LDB: ============= START OF LOAD BALANCING ============== 34649.8 LDB: ============== END OF LOAD BALANCING =============== 34649.8 LDB: =============== DONE WITH MIGRATION ================ 34649.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34650.2 LDB: Largest compute 2558 load 0.042393 is 12.8% of average load 0.330119 LDB: Average compute 0.012448 is 3.8% of average load 0.330119 LDB: TIME 34650.2 LOAD: AVG 0.330119 MAX 0.349965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34650.2 LOAD: AVG 0.330119 MAX 0.349965 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34650.2 LOAD: AVG 0.330119 MAX 0.347452 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34650.2 LDB: =============== DONE WITH MIGRATION ================ 34650.2 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 -162.852 -60.6837 -428.177 -60.6837 -19.8495 89.415 -428.177 89.415 -244.843 GPRESSURE: 42265000 -103.844 -139.133 -248.838 90.8436 -85.4789 -132.677 -157.562 23.959 -176.471 PRESSAVG: 42265000 22.7493 -63.5287 40.8382 -63.5287 -10.4939 30.9628 40.8382 30.9628 11.775 GPRESSAVG: 42265000 23.9481 -65.1152 39.5142 -63.8223 -8.94554 32.3118 43.1777 29.3728 10.0613 TIMING: 42265000 CPU: 34648.6, 0.00957963/step Wall: 34648.6, 0.00957964/step, 20.5829 hours remaining, 3932.792969 MB of memory 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 1853.0286 10295.5279 6823.5402 85.7572 -81395.4905 717.7189 0.0000 0.0000 24464.6361 -37155.2816 310.8998 -61619.9177 -36976.4961 309.9389 -142.5149 -121.9314 350735.2611 8.0101 8.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42265000 PRESSURE: 42265500 183.995 -131.464 45.4418 -131.464 -72.2598 123.583 45.4418 123.583 -238.104 GPRESSURE: 42265500 75.7918 -249.412 29.2176 -144.596 -101.58 111.484 -11.0547 202.388 -61.7141 PRESSAVG: 42265500 -6.44676 -12.2977 36.5973 -12.2977 -55.6547 93.8995 36.5973 93.8995 -5.30436 GPRESSAVG: 42265500 -6.88145 -13.0953 35.2589 -11.7908 -53.4473 94.0822 36.0307 94.9816 -5.32914 TIMING: 42265500 CPU: 34653.4, 0.00953591/step Wall: 34653.4, 0.00953591/step, 20.4876 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42265500 1877.4729 10386.1027 6956.9330 92.0701 -81535.1005 714.4751 0.0000 0.0000 24339.3887 -37168.6581 309.3081 -61508.0467 -36997.9455 309.1486 -42.1230 -29.1673 350843.8151 -22.4686 -21.8860 PRESSURE: 42266000 -482.698 -154.402 -108.103 -154.402 513.279 292.867 -108.103 292.867 -134.489 GPRESSURE: 42266000 -385.234 -30.3044 -35.7056 -71.1005 518.62 190.407 9.60077 257.704 -156.655 PRESSAVG: 42266000 25.7236 -88.314 37.2685 -88.314 15.5281 48.557 37.2685 48.557 -1.0944 GPRESSAVG: 42266000 26.9607 -85.9975 37.1241 -90.4332 15.7989 49.3923 38.9761 47.5629 0.016839 TIMING: 42266000 CPU: 34658.2, 0.0095878/step Wall: 34658.2, 0.0095878/step, 20.5978 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42266000 1906.3745 10375.6674 6865.8201 101.3906 -81324.6260 670.2227 0.0000 0.0000 24372.5715 -37032.5792 309.7298 -61405.1507 -36850.3763 309.3592 -34.6360 -7.7565 351702.7246 13.3858 14.2588 PRESSURE: 42266500 186.438 113.292 -9.48985 113.292 -103.029 -177.088 -9.48985 -177.088 -149.294 GPRESSURE: 42266500 251.11 290.809 -15.7621 155.487 -229.815 -201.348 11.2561 9.76273 16.7785 PRESSAVG: 42266500 -61.6959 -30.0934 -20.6808 -30.0934 2.54206 41.3989 -20.6808 41.3989 5.40273 GPRESSAVG: 42266500 -60.9148 -31.0728 -21.239 -29.8765 2.13812 39.7492 -19.6971 41.5484 5.06086 TIMING: 42266500 CPU: 34663, 0.00964737/step Wall: 34663, 0.00964737/step, 20.7244 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42266500 1887.8747 10419.1132 6857.6083 90.4896 -81594.1345 677.7992 0.0000 0.0000 24451.8599 -37209.3897 310.7374 -61661.2495 -37035.7565 310.2377 -21.9618 12.6912 350434.1378 -17.9170 -17.9053 LDB: ============= START OF LOAD BALANCING ============== 34665.2 LDB: ============== END OF LOAD BALANCING =============== 34665.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34665.2 LDB: ============= START OF LOAD BALANCING ============== 34665.6 LDB: Largest compute 95 load 0.041813 is 12.7% of average load 0.328676 LDB: Average compute 0.012437 is 3.8% of average load 0.328676 LDB: TIME 34665.6 LOAD: AVG 0.328676 MAX 0.354333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34665.6 LOAD: AVG 0.328676 MAX 0.354333 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34665.6 LOAD: AVG 0.328676 MAX 0.348194 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34665.6 LDB: =============== DONE WITH MIGRATION ================ 34665.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42267000 81.0165 -192.66 56.3518 -192.66 112.253 36.0545 56.3518 36.0545 82.4274 GPRESSURE: 42267000 -4.16309 -216.636 101.767 64.116 220.893 72.5818 -9.05742 147.464 119.885 PRESSAVG: 42267000 85.9165 -21.055 38.5637 -21.055 -76.3394 41.6173 38.5637 41.6173 25.456 GPRESSAVG: 42267000 83.857 -19.4311 37.5255 -21.3823 -74.69 41.6387 38.3961 42.6894 26.0543 TIMING: 42267000 CPU: 34667.9, 0.0096437/step Wall: 34667.9, 0.0096437/step, 20.7152 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42267000 1905.8230 10550.6399 6807.9271 93.7654 -81575.5944 752.6953 0.0000 0.0000 24565.8089 -36898.9347 312.1855 -61464.7436 -36721.0478 311.1950 91.8989 112.2051 349901.6155 11.6777 11.7404 PRESSURE: 42267500 301.815 -156.04 -13.0888 -156.04 -653.698 -369.262 -13.0888 -369.262 -144.046 GPRESSURE: 42267500 311.604 -121.593 96.4341 -295.303 -558.442 -326.795 -177.226 -376.601 -219.931 PRESSAVG: 42267500 82.9125 9.00149 22.7402 9.00149 -87.7301 32.3318 22.7402 32.3318 -21.4596 GPRESSAVG: 42267500 83.533 10.1411 23.1552 6.12327 -87.1389 31.7792 23.874 34.4071 -23.5087 TIMING: 42267500 CPU: 34672.7, 0.00966509/step Wall: 34672.7, 0.00966509/step, 20.7598 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42267500 1893.5379 10463.4561 6913.8043 90.1527 -81283.5591 337.8722 0.0000 0.0000 24626.1115 -36958.6244 312.9518 -61584.7359 -36782.1615 311.3047 -165.3096 -155.5895 348967.4765 -8.7591 -9.0382 PRESSURE: 42268000 -231.53 -77.7166 -92.5606 -77.7166 -336.078 199.429 -92.5606 199.429 -424.324 GPRESSURE: 42268000 -157.039 -112.135 -106.875 -135.717 -395.093 218.736 -90.4983 188.124 -376.759 PRESSAVG: 42268000 19.2199 -18.2471 -17.8464 -18.2471 -5.03555 67.5804 -17.8464 67.5804 -6.62309 GPRESSAVG: 42268000 17.1779 -16.6379 -20.2892 -16.2041 -6.77486 67.2515 -15.4539 66.276 -5.48651 TIMING: 42268000 CPU: 34677.5, 0.00968777/step Wall: 34677.5, 0.00968777/step, 20.8072 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42268000 1950.1959 10448.0042 6890.2063 89.3637 -81391.6057 526.1444 0.0000 0.0000 24360.4791 -37127.2121 309.5761 -61487.6912 -36949.3944 310.8756 -330.6442 -309.6305 350010.5721 2.5204 1.6389 LDB: ============= START OF LOAD BALANCING ============== 34680.7 LDB: ============== END OF LOAD BALANCING =============== 34680.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34680.7 LDB: ============= START OF LOAD BALANCING ============== 34681.1 LDB: Largest compute 78 load 0.043626 is 13.2% of average load 0.329844 LDB: Average compute 0.012395 is 3.8% of average load 0.329844 LDB: TIME 34681.1 LOAD: AVG 0.329844 MAX 0.35178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34681.1 LOAD: AVG 0.329844 MAX 0.35178 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34681.1 LOAD: AVG 0.329844 MAX 0.348955 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34681.1 LDB: =============== DONE WITH MIGRATION ================ 34681.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42268500 296.233 37.0609 313.146 37.0609 278.133 -70.8387 313.146 -70.8387 -928.073 GPRESSURE: 42268500 220.372 -129.57 340.464 -146.299 138.493 -69.6637 420.259 45.0046 -634.54 PRESSAVG: 42268500 8.01236 -37.6534 -71.1627 -37.6534 -22.8255 15.4647 -71.1627 15.4647 20.1196 GPRESSAVG: 42268500 8.21882 -38.0736 -71.6343 -38.7309 -24.7709 16.1936 -71.4478 17.8173 21.0207 TIMING: 42268500 CPU: 34682.4, 0.00969213/step Wall: 34682.4, 0.00969212/step, 20.8152 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42268500 1937.2043 10476.3252 6834.6073 91.5451 -81245.3013 587.5897 0.0000 0.0000 24199.3506 -37118.6791 307.5285 -61318.0298 -36942.0819 310.0125 -117.9021 -91.8916 350562.9315 1.7688 1.4895 PRESSURE: 42269000 295.414 291.089 -101.266 291.089 755.113 340.339 -101.266 340.339 -133.709 GPRESSURE: 42269000 232.672 260.008 -17.5014 288.438 794.686 361.356 -91.179 285.996 8.89576 PRESSAVG: 42269000 23.1757 -22.3511 -64.5568 -22.3511 13.3694 -13.729 -64.5568 -13.729 -13.0974 GPRESSAVG: 42269000 21.6487 -19.458 -64.5299 -21.9123 14.2392 -14.1471 -63.583 -12.9788 -13.5903 TIMING: 42269000 CPU: 34687.2, 0.00964359/step Wall: 34687.2, 0.00964359/step, 20.7096 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42269000 1924.8813 10483.5192 6787.4045 89.3827 -81672.4191 800.0931 0.0000 0.0000 24297.6146 -37289.5238 308.7772 -61587.1383 -37121.6963 309.9624 305.6060 345.4179 349258.5513 7.8159 7.4325 PRESSURE: 42269500 -181.356 4.71698 177.451 4.71698 -15.6373 -13.9155 177.451 -13.9155 303.573 GPRESSURE: 42269500 -169.997 86.2331 205.626 31.1496 9.38986 -34.6745 177.516 148.925 392.724 PRESSAVG: 42269500 60.3703 -45.1889 10.0244 -45.1889 -8.75129 -103.126 10.0244 -103.126 6.94688 GPRESSAVG: 42269500 61.062 -46.0077 10.3499 -45.4062 -8.68006 -102.213 10.5199 -104.045 6.96127 TIMING: 42269500 CPU: 34692, 0.00965274/step Wall: 34692, 0.00965273/step, 20.7279 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42269500 1891.8541 10277.1822 6891.5093 95.7741 -81745.7391 966.4454 0.0000 0.0000 24641.9189 -36981.0551 313.1527 -61622.9740 -36793.1434 310.0094 35.5267 77.3723 350289.4138 19.5220 19.7811 LDB: ============= START OF LOAD BALANCING ============== 34696.1 LDB: ============== END OF LOAD BALANCING =============== 34696.1 LDB: =============== DONE WITH MIGRATION ================ 34696.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34696.5 LDB: Largest compute 107 load 0.041419 is 12.6% of average load 0.329827 LDB: Average compute 0.012402 is 3.8% of average load 0.329827 LDB: TIME 34696.5 LOAD: AVG 0.329827 MAX 0.354392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34696.5 LOAD: AVG 0.329827 MAX 0.354392 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34696.5 LOAD: AVG 0.329827 MAX 0.34822 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34696.5 LDB: =============== DONE WITH MIGRATION ================ 34696.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42270000 -197.276 263.899 209.001 263.899 -355.66 263.084 209.001 263.084 -247.536 GPRESSURE: 42270000 -66.2753 30.6299 339.233 252.153 -348.527 156.744 52.0426 315.342 -357.928 PRESSAVG: 42270000 12.7482 -10.7325 -0.00734463 -10.7325 -42.5036 60.4728 -0.00734459 60.4728 32.2831 GPRESSAVG: 42270000 15.4243 -9.46873 0.98085 -12.9917 -43.0955 60.5188 -1.7826 62.7168 29.9852 TIMING: 42270000 CPU: 34696.8, 0.0096282/step Wall: 34696.8, 0.0096282/step, 20.6739 hours remaining, 3932.792969 MB of memory 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 1926.8909 10440.9350 6859.1459 82.4463 -81359.6643 696.4408 0.0000 0.0000 24572.7803 -36781.0252 312.2741 -61353.8055 -36602.6247 310.8915 -266.8239 -257.5767 351203.7521 0.8426 0.7714 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 776.041 -49.8744 -53.1483 -49.8744 -147.394 -335.055 -53.1483 -335.055 340.897 GPRESSURE: 42270500 549.549 -110.139 -62.9468 -170.131 -0.878267 -292.414 73.061 -236.918 427.475 PRESSAVG: 42270500 38.6994 7.54102 16.9222 7.54102 31.7003 -39.4289 16.9222 -39.4289 -20.6941 GPRESSAVG: 42270500 37.501 8.66233 16.7306 9.18437 32.4218 -37.5781 17.2113 -39.8362 -20.3008 TIMING: 42270500 CPU: 34701.6, 0.00958544/step Wall: 34701.6, 0.00958544/step, 20.5807 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42270500 1927.5090 10514.1139 6894.9353 84.5485 -81776.0278 896.4557 0.0000 0.0000 24451.9461 -37006.5194 310.7385 -61458.4654 -36840.3914 310.9442 323.1813 325.3820 350637.0230 16.5685 16.5406 PRESSURE: 42271000 293.692 -273.891 -271.518 -273.891 -226.63 597.8 -271.518 597.8 518.39 GPRESSURE: 42271000 368.642 -488.713 -232.076 -125.296 -234.202 615.531 -244.026 531.575 569.922 PRESSAVG: 42271000 30.3886 48.6833 8.89174 48.6833 10.6679 -7.51484 8.89174 -7.51484 19.9575 GPRESSAVG: 42271000 31.6627 49.2723 8.05161 47.9955 12.2426 -6.6069 7.76832 -5.76048 19.1126 TIMING: 42271000 CPU: 34706.4, 0.00958768/step Wall: 34706.4, 0.00958768/step, 20.5842 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42271000 1884.5585 10276.1491 6871.2119 102.3012 -81740.7106 896.1996 0.0000 0.0000 24500.8362 -37209.4542 311.3598 -61710.2903 -37025.4431 311.1142 195.1510 234.7874 350402.7327 20.3380 21.0060 LDB: ============= START OF LOAD BALANCING ============== 34711.5 LDB: ============== END OF LOAD BALANCING =============== 34711.5 LDB: =============== DONE WITH MIGRATION ================ 34711.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34711.9 LDB: Largest compute 95 load 0.043200 is 13.1% of average load 0.329814 LDB: Average compute 0.012436 is 3.8% of average load 0.329814 LDB: TIME 34711.9 LOAD: AVG 0.329814 MAX 0.358492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34711.9 LOAD: AVG 0.329814 MAX 0.358492 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34711.9 LOAD: AVG 0.329814 MAX 0.349374 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34711.9 LDB: =============== DONE WITH MIGRATION ================ 34711.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42271500 366.117 -418.29 40.2763 -418.29 189.454 22.0568 40.2763 22.0568 -381.984 GPRESSURE: 42271500 281.934 -291.58 -248.275 -147.466 242.294 12.1857 20.8134 248.717 -310.631 PRESSAVG: 42271500 38.2969 49.3141 -2.67624 49.3141 -7.22119 -12.8449 -2.67624 -12.8449 40.004 GPRESSAVG: 42271500 37.6568 49.6215 -3.068 50.4028 -6.04103 -14.0714 -1.20166 -16.6314 41.431 TIMING: 42271500 CPU: 34711.2, 0.00960093/step Wall: 34711.2, 0.00960092/step, 20.6113 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42271500 1875.1364 10355.3791 6884.4271 87.5853 -81408.6224 528.8705 0.0000 0.0000 24420.1575 -37257.0664 310.3345 -61677.2239 -37074.7187 309.3682 57.8622 71.1989 350679.7139 23.6932 24.3489 PRESSURE: 42272000 22.6798 -201.995 228.683 -201.995 -468.817 -94.3724 228.683 -94.3724 -467.675 GPRESSURE: 42272000 -87.8533 -89.1858 353.21 -51.295 -310.262 -89.0013 222.034 2.99009 -419.091 PRESSAVG: 42272000 25.5694 11.2667 -16.2301 11.2667 -23.1924 13.3255 -16.2301 13.3255 -25.952 GPRESSAVG: 42272000 25.608 10.21 -15.8377 10.7854 -25.4405 13.626 -16.7271 13.7701 -26.5637 TIMING: 42272000 CPU: 34716.1, 0.00966186/step Wall: 34716.1, 0.00966186/step, 20.7408 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42272000 1944.4584 10393.6556 6925.6674 89.5073 -81455.2778 546.8758 0.0000 0.0000 24474.2568 -37080.8564 311.0220 -61555.1132 -36891.5823 309.5543 -304.6041 -272.4021 350117.9674 -7.8583 -8.7987 PRESSURE: 42272500 -199.069 71.7827 231.864 71.7827 102.306 -186.956 231.864 -186.956 445.765 GPRESSURE: 42272500 -153.906 97.0087 252.937 69.9523 191.944 -111.055 108.47 -3.30724 338.357 PRESSAVG: 42272500 32.7128 -26.0558 -27.0325 -26.0558 -47.8371 19.5862 -27.0325 19.5862 -25.72 GPRESSAVG: 42272500 34.1502 -24.8 -26.8532 -26.6206 -47.8421 18.2792 -26.4716 18.861 -25.5027 TIMING: 42272500 CPU: 34720.9, 0.00964079/step Wall: 34720.9, 0.00964078/step, 20.6942 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42272500 1900.0173 10402.5072 6808.8257 85.6012 -81617.7655 738.2479 0.0000 0.0000 24526.8123 -37155.7540 311.6899 -61682.5663 -36973.0064 310.9019 116.3338 125.4649 350205.0090 -13.6148 -13.0649 LDB: ============= START OF LOAD BALANCING ============== 34726.9 LDB: ============== END OF LOAD BALANCING =============== 34726.9 LDB: =============== DONE WITH MIGRATION ================ 34726.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34727.3 LDB: Largest compute 2528 load 0.040582 is 12.3% of average load 0.330570 LDB: Average compute 0.012458 is 3.8% of average load 0.330570 LDB: TIME 34727.3 LOAD: AVG 0.33057 MAX 0.354305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34727.3 LOAD: AVG 0.33057 MAX 0.354305 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34727.3 LOAD: AVG 0.33057 MAX 0.34936 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34727.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34727.3 PRESSURE: 42273000 -23.307 -87.548 320.511 -87.548 -1028.45 -307.396 320.511 -307.396 372.98 GPRESSURE: 42273000 -35.6141 -240.184 253.16 -18.1007 -871.562 -320.146 238.748 -186.615 253.03 PRESSAVG: 42273000 24.0756 14.3132 6.54848 14.3132 1.18059 44.4965 6.54848 44.4965 10.5176 GPRESSAVG: 42273000 22.878 15.1823 6.58657 11.8026 1.05406 43.7228 6.25686 43.879 11.6939 TIMING: 42273000 CPU: 34725.7, 0.00972069/step Wall: 34725.7, 0.00972069/step, 20.8644 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42273000 1905.9530 10356.4084 6892.0802 94.9355 -81349.1279 634.5000 0.0000 0.0000 24321.4515 -37143.7994 309.0802 -61465.2509 -36973.1711 310.3879 -226.2597 -218.0487 351073.8780 11.9246 11.8754 PRESSURE: 42273500 -245.682 87.8199 81.2181 87.8199 -1005.4 -90.2945 81.2181 -90.2945 -370.218 GPRESSURE: 42273500 -370.308 152.804 17.7187 23.3879 -856.507 -185.884 257.058 -16.535 -293.167 PRESSAVG: 42273500 17.7667 -11.8343 40.0546 -11.8343 -4.27115 20.7041 40.0546 20.7041 -2.21751 GPRESSAVG: 42273500 17.8552 -12.7675 40.6406 -12.2438 -4.71129 20.3024 40.4598 19.7466 -3.6299 TIMING: 42273500 CPU: 34730.6, 0.00972704/step Wall: 34730.6, 0.00972704/step, 20.8767 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42273500 1945.6915 10483.4391 6868.4929 95.8623 -81330.6970 671.5481 0.0000 0.0000 24266.3307 -36999.3324 308.3797 -61265.6631 -36837.1749 309.7353 -540.4346 -506.6608 350597.4799 3.7593 3.1713 PRESSURE: 42274000 226.226 -276.289 -124.564 -276.289 -25.7023 -72.0091 -124.564 -72.0091 357.162 GPRESSURE: 42274000 343.747 -240.279 -175.945 -260.739 -82.6482 145.307 -9.7811 6.54417 352.378 PRESSAVG: 42274000 48.858 -9.217 67.307 -9.217 -12.081 28.5782 67.307 28.5782 1.50058 GPRESSAVG: 42274000 49.3823 -9.82756 66.4128 -9.19566 -12.4566 28.832 67.0122 28.1283 1.87971 TIMING: 42274000 CPU: 34735.4, 0.00965521/step Wall: 34735.4, 0.00965521/step, 20.7212 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42274000 1901.0904 10394.9606 6786.1245 88.5959 -81474.5784 801.1527 0.0000 0.0000 24377.2584 -37125.3958 309.7894 -61502.6543 -36942.2090 309.7691 185.8951 204.4922 351669.9014 12.7592 12.9351 PRESSURE: 42274500 -349.553 180.081 324.595 180.081 -109.368 -76.7885 324.595 -76.7885 -294.199 GPRESSURE: 42274500 -319.783 150.336 315.404 -0.11587 33.2089 6.51706 302.088 220.787 -386.992 PRESSAVG: 42274500 64.3447 -45.6797 -16.8034 -45.6797 -100.041 -28.5402 -16.8034 -28.5402 -2.15583 GPRESSAVG: 42274500 64.0717 -46.3619 -17.3766 -47.1002 -99.553 -28.9115 -17.1935 -27.9524 -2.37974 TIMING: 42274500 CPU: 34740.3, 0.00966427/step Wall: 34740.3, 0.00966427/step, 20.7392 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42274500 1959.4544 10369.1532 6839.2619 94.2927 -81557.9549 601.9158 0.0000 0.0000 24272.2131 -37421.6636 308.4544 -61693.8767 -37237.1111 309.5532 -251.0403 -224.5220 349994.5450 -12.6174 -12.6203 LDB: ============= START OF LOAD BALANCING ============== 34742.5 LDB: ============== END OF LOAD BALANCING =============== 34742.5 LDB: =============== DONE WITH MIGRATION ================ 34742.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34742.8 LDB: Largest compute 95 load 0.043902 is 13.4% of average load 0.328241 LDB: Average compute 0.012428 is 3.8% of average load 0.328241 LDB: TIME 34742.8 LOAD: AVG 0.328241 MAX 0.357842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34742.8 LOAD: AVG 0.328241 MAX 0.357842 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34742.8 LOAD: AVG 0.328241 MAX 0.347435 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34742.8 LDB: =============== DONE WITH MIGRATION ================ 34742.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42275000 679.042 110.667 37.6319 110.667 -178.52 -183.219 37.6319 -183.219 279.864 GPRESSURE: 42275000 568.16 117.482 -12.1426 171.525 16.6335 -218.379 29.7042 -240.234 212.911 PRESSAVG: 42275000 31.3944 -6.91863 -17.2562 -6.91863 -41.7303 4.66703 -17.2562 4.66703 -1.95608 GPRESSAVG: 42275000 33.1355 -7.12745 -16.9822 -7.59636 -42.4036 6.95947 -19.0939 3.355 -2.29957 TIMING: 42275000 CPU: 34745.1, 0.00971098/step Wall: 34745.1, 0.00971098/step, 20.8382 hours remaining, 3932.792969 MB of memory 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 1913.8172 10368.5807 6921.6433 93.5433 -81964.8280 1002.4075 0.0000 0.0000 24358.2672 -37306.5689 309.5480 -61664.8360 -37129.1055 309.3361 260.1287 265.9015 348509.9231 -4.0973 -3.8559 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 -630.589 367.689 -292.558 367.689 -722.999 -244.992 -292.558 -244.992 -66.6415 GPRESSURE: 42275500 -655.286 368.09 -203.979 283.804 -754.33 -310.847 -153.038 -131.168 33.7465 PRESSAVG: 42275500 73.9298 -39.1267 -53.0029 -39.1267 -10.7655 -121.591 -53.0029 -121.591 5.25839 GPRESSAVG: 42275500 73.8436 -40.9627 -51.1762 -36.8969 -11.1928 -119.97 -50.5551 -118.95 5.95774 TIMING: 42275500 CPU: 34750, 0.00969537/step Wall: 34750, 0.00969537/step, 20.8033 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42275500 1906.7178 10251.3176 6798.6299 88.8739 -81472.3080 509.4031 0.0000 0.0000 24361.4784 -37555.8872 309.5888 -61917.3657 -37371.4881 308.6323 -473.4098 -458.6232 349619.4223 22.8076 22.8695 PRESSURE: 42276000 -205.94 357.142 -33.166 357.142 -120.672 -291.2 -33.166 -291.2 27.306 GPRESSURE: 42276000 -111.072 271.341 -106.464 286.439 -211.459 -263.061 131.401 -349.291 112.295 PRESSAVG: 42276000 42.2718 -49.4517 -31.4805 -49.4517 -68.3976 -52.0194 -31.4805 -52.0194 16.0418 GPRESSAVG: 42276000 42.4072 -47.8216 -33.5944 -51.0001 -68.4733 -52.5128 -30.2644 -51.4925 13.9375 TIMING: 42276000 CPU: 34754.8, 0.00963082/step Wall: 34754.8, 0.00963082/step, 20.6635 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42276000 1863.9911 10372.9546 6842.8110 99.0824 -81710.6148 713.9940 0.0000 0.0000 24386.7539 -37431.0279 309.9100 -61817.7818 -37253.0032 308.6653 -99.7685 -70.0785 349460.3565 -3.3613 -4.0429 LDB: ============= START OF LOAD BALANCING ============== 34757.9 LDB: ============== END OF LOAD BALANCING =============== 34757.9 LDB: =============== DONE WITH MIGRATION ================ 34757.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34758.3 LDB: Largest compute 95 load 0.044943 is 13.6% of average load 0.331290 LDB: Average compute 0.012496 is 3.8% of average load 0.331290 LDB: TIME 34758.3 LOAD: AVG 0.33129 MAX 0.350743 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34758.3 LOAD: AVG 0.33129 MAX 0.350743 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34758.3 LOAD: AVG 0.33129 MAX 0.350743 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34758.3 LDB: =============== DONE WITH MIGRATION ================ 34758.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42276500 -223.344 -105.118 -150.487 -105.118 91.8464 -181.402 -150.487 -181.402 -253.039 GPRESSURE: 42276500 -159.827 -99.5767 -56.301 -18.6476 -1.28563 -100.93 -169.559 184.702 -155.435 PRESSAVG: 42276500 30.1126 -92.0347 -39.8375 -92.0347 -14.0499 42.5456 -39.8375 42.5456 38.8561 GPRESSAVG: 42276500 29.7342 -89.9016 -39.0003 -93.1199 -13.843 43.1972 -41.156 42.4424 38.8774 TIMING: 42276500 CPU: 34759.6, 0.00964656/step Wall: 34759.6, 0.00964656/step, 20.6959 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42276500 1926.1838 10419.9902 6831.2650 84.0626 -81545.5326 788.2841 0.0000 0.0000 24185.9397 -37309.8072 307.3581 -61495.7469 -37139.3734 308.0468 -128.1790 -105.5159 350696.1202 18.3063 18.2562 PRESSURE: 42277000 78.3516 203.836 92.2956 203.836 141.858 391.408 92.2956 391.408 -182.541 GPRESSURE: 42277000 33.1721 85.1778 91.2341 251.481 114.423 303.136 -51.5366 378.834 -33.7252 PRESSAVG: 42277000 -4.21242 -42.6985 37.8608 -42.6985 20.5539 -4.2661 37.8608 -4.2661 -2.22238 GPRESSAVG: 42277000 -2.87648 -45.1719 38.9886 -41.4633 17.7807 -4.02456 39.482 -3.89697 -1.30459 TIMING: 42277000 CPU: 34764.4, 0.00966395/step Wall: 34764.4, 0.00966395/step, 20.7319 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42277000 1920.1402 10489.4589 6810.2123 93.6821 -81545.4217 593.0229 0.0000 0.0000 24398.8794 -37240.0259 310.0641 -61638.9053 -37061.1892 309.1465 12.5563 37.9566 349315.3918 4.7064 4.5332 PRESSURE: 42277500 -189.734 297.299 -69.2909 297.299 -369.805 121.613 -69.2909 121.613 298.747 GPRESSURE: 42277500 -274.58 178.751 -2.33808 55.5416 -199.512 138.486 -22.9651 -106.408 328.174 PRESSAVG: 42277500 -22.2126 -63.2613 -2.45048 -63.2613 21.7664 35.8707 -2.45048 35.8707 -22.1824 GPRESSAVG: 42277500 -24.8884 -62.1595 -2.22703 -63.7576 21.308 35.6823 -1.85637 35.5763 -23.4091 TIMING: 42277500 CPU: 34769.3, 0.00965711/step Wall: 34769.3, 0.00965711/step, 20.7158 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42277500 1899.7839 10476.5002 6831.2296 92.9768 -81462.2683 580.7005 0.0000 0.0000 24393.4252 -37187.6522 309.9948 -61581.0774 -37012.3507 310.2289 -86.9307 -48.6392 350459.7901 -7.5429 -8.9965 LDB: ============= START OF LOAD BALANCING ============== 34773.4 LDB: ============== END OF LOAD BALANCING =============== 34773.4 LDB: =============== DONE WITH MIGRATION ================ 34773.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34773.8 LDB: Largest compute 2463 load 0.041432 is 12.6% of average load 0.330104 LDB: Average compute 0.012449 is 3.8% of average load 0.330104 LDB: TIME 34773.8 LOAD: AVG 0.330104 MAX 0.354907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34773.8 LOAD: AVG 0.330104 MAX 0.354907 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34773.8 LOAD: AVG 0.330104 MAX 0.349521 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34773.8 LDB: =============== DONE WITH MIGRATION ================ 34773.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42278000 -695.714 40.6184 -276.178 40.6184 -547.772 -48.6007 -276.178 -48.6007 -188.965 GPRESSURE: 42278000 -591.616 205.988 -206.455 -88.4496 -611.936 -98.8993 -326.765 99.4487 -145.285 PRESSAVG: 42278000 -5.57009 -140.433 -35.9623 -140.433 13.1614 17.1871 -35.9623 17.1871 21.808 GPRESSAVG: 42278000 -6.79903 -142.28 -37.8659 -139.213 12.1524 16.8657 -36.3755 18.8313 22.549 TIMING: 42278000 CPU: 34774.1, 0.00971132/step Wall: 34774.1, 0.00971132/step, 20.8308 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42278000 1966.9302 10562.4875 6868.4505 91.2325 -81330.1213 484.7856 0.0000 0.0000 24519.4685 -36836.7664 311.5966 -61356.2349 -36655.7334 311.3512 -477.4837 -449.6123 351067.1263 9.7998 9.3008 PRESSURE: 42278500 7.09033 237.66 -236.926 237.66 743.175 -272.642 -236.926 -272.642 141.93 GPRESSURE: 42278500 137.055 258.964 -338.713 284.465 698.239 -282.637 -235.555 -382.37 149.201 PRESSAVG: 42278500 -59.2011 -35.0486 9.44743 -35.0486 18.7773 -10.8072 9.44743 -10.8072 -3.82597 GPRESSAVG: 42278500 -58.4397 -35.2089 10.4475 -32.7845 17.7071 -10.4499 9.84734 -10.5641 -2.07875 TIMING: 42278500 CPU: 34778.9, 0.0096221/step Wall: 34778.9, 0.0096221/step, 20.6381 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42278500 1947.4259 10436.9907 6835.8661 93.8051 -81372.5415 640.4318 0.0000 0.0000 24333.3420 -37084.6800 309.2313 -61418.0220 -36910.9026 310.5881 297.3982 328.1652 352522.5413 -14.7499 -14.2704 PRESSURE: 42279000 42.4182 -5.79342 -263.483 -5.79342 -475.724 368.075 -263.483 368.075 436.052 GPRESSURE: 42279000 -58.1424 274.204 -195.052 -200.45 -218.729 356.629 -239.062 155.935 285.452 PRESSAVG: 42279000 -3.87214 -44.2294 -55.2186 -44.2294 8.29482 -8.56828 -55.2186 -8.56828 2.70676 GPRESSAVG: 42279000 -3.58265 -43.0676 -55.6043 -44.4342 8.46581 -8.08967 -54.4747 -8.77853 1.00717 TIMING: 42279000 CPU: 34783.8, 0.00973511/step Wall: 34783.8, 0.00973511/step, 20.8791 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42279000 1929.9039 10450.3217 6851.8074 102.9214 -81707.3136 776.9049 0.0000 0.0000 24214.2292 -37381.2251 307.7176 -61595.4543 -37212.5478 309.9411 0.9153 2.8602 351558.6857 2.3765 1.9634 LDB: ============= START OF LOAD BALANCING ============== 34788.9 LDB: ============== END OF LOAD BALANCING =============== 34788.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34788.9 LDB: ============= START OF LOAD BALANCING ============== 34789.3 LDB: Largest compute 2463 load 0.042922 is 13.0% of average load 0.330007 LDB: Average compute 0.012457 is 3.8% of average load 0.330007 LDB: TIME 34789.3 LOAD: AVG 0.330007 MAX 0.354754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34789.3 LOAD: AVG 0.330007 MAX 0.354754 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34789.3 LOAD: AVG 0.330007 MAX 0.3495 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34789.3 LDB: =============== DONE WITH MIGRATION ================ 34789.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42279500 500.381 -80.7552 -58.4573 -80.7552 178.585 116.735 -58.4573 116.735 -23.2379 GPRESSURE: 42279500 465.229 -8.06745 -110.492 -79.9853 207.079 271.874 -165.415 52.682 0.00982142 PRESSAVG: 42279500 10.451 3.97818 -22.7092 3.97818 19.1175 -3.8365 -22.7092 -3.8365 36.0028 GPRESSAVG: 42279500 7.27563 3.65923 -24.4734 5.42761 20.6672 -3.84237 -22.2091 -2.78552 35.7346 TIMING: 42279500 CPU: 34788.6, 0.00969365/step Wall: 34788.6, 0.00969365/step, 20.7888 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42279500 1854.5554 10544.8688 6853.5897 89.1404 -81858.5734 814.0261 0.0000 0.0000 24375.7698 -37326.6232 309.7705 -61702.3930 -37147.7665 308.8188 218.5763 224.1059 348845.9160 21.8571 21.2258 WRITING COORDINATES TO DCD FILE AT STEP 42280000 WRITING COORDINATES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42280000 68.4556 -74.1561 -198.919 -74.1561 165.734 237.676 -198.919 237.676 695.573 GPRESSURE: 42280000 289.879 -89.6759 -176.346 -31.9492 127.158 361.749 -36.9761 150.934 590.332 PRESSAVG: 42280000 16.4287 -14.3651 -62.8545 -14.3651 2.83222 -44.3478 -62.8545 -44.3478 2.60617 GPRESSAVG: 42280000 17.3723 -15.2357 -62.6548 -14.9704 1.89188 -44.1523 -64.0358 -45.7543 1.65554 TIMING: 42280000 CPU: 34793.4, 0.00959708/step Wall: 34793.4, 0.00959708/step, 20.5804 hours remaining, 3932.792969 MB of memory 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 1863.8431 10429.2762 6869.5306 96.9122 -81851.4422 817.1623 0.0000 0.0000 24587.5677 -37187.1501 312.4620 -61774.7178 -36997.7803 310.1028 309.9208 335.7900 348795.2485 7.2890 6.9732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42280000 PRESSURE: 42280500 44.2675 -86.5649 -135.216 -86.5649 -25.3443 35.119 -135.216 35.119 -329.168 GPRESSURE: 42280500 12.7238 -154.331 -193.018 -224.883 -65.1 73.3943 -78.0838 -32.3952 -182.115 PRESSAVG: 42280500 -61.3757 -3.10702 -25.3706 -3.10702 33.2336 -44.2309 -25.3706 -44.2309 16.2038 GPRESSAVG: 42280500 -60.8091 -4.57487 -24.243 -4.44991 34.0053 -42.0044 -25.7142 -45.6197 16.0926 TIMING: 42280500 CPU: 34798.2, 0.00960121/step Wall: 34798.2, 0.00960121/step, 20.5879 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42280500 1954.9285 10635.0479 6889.5910 92.5264 -81567.0850 549.3082 0.0000 0.0000 24305.0770 -37140.6061 308.8721 -61445.6831 -36973.2960 309.9050 -103.4150 -78.1636 350114.0949 -3.9794 -3.5704 LDB: ============= START OF LOAD BALANCING ============== 34804.3 LDB: ============== END OF LOAD BALANCING =============== 34804.3 LDB: =============== DONE WITH MIGRATION ================ 34804.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34804.7 LDB: Largest compute 2466 load 0.039903 is 12.2% of average load 0.328136 LDB: Average compute 0.012429 is 3.8% of average load 0.328136 LDB: TIME 34804.7 LOAD: AVG 0.328136 MAX 0.356264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34804.7 LOAD: AVG 0.328136 MAX 0.356264 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34804.7 LOAD: AVG 0.328136 MAX 0.347468 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34804.7 LDB: =============== DONE WITH MIGRATION ================ 34804.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42281000 -254.825 71.0075 -17.4248 71.0075 237.799 51.4921 -17.4248 51.4921 -205.192 GPRESSURE: 42281000 -318.619 21.5485 -147.59 106.897 363.967 153.023 151.311 75.3287 -237.536 PRESSAVG: 42281000 -50.0032 -19.8019 -37.9472 -19.8019 52.5913 15.0559 -37.9472 15.0559 3.88822 GPRESSAVG: 42281000 -50.9347 -19.8163 -39.6806 -19.6408 52.678 14.7748 -37.9094 14.546 2.03128 TIMING: 42281000 CPU: 34803.1, 0.00970688/step Wall: 34803.1, 0.00970688/step, 20.8132 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42281000 1855.8123 10447.3266 6909.2251 81.4806 -81503.9211 764.4277 0.0000 0.0000 24354.8634 -37090.7854 309.5048 -61445.6488 -36916.1463 309.2014 -74.0727 -64.0627 350695.0280 2.1588 1.2582 PRESSURE: 42281500 379.739 191.635 14.4284 191.635 302.117 286.832 14.4284 286.832 -130.471 GPRESSURE: 42281500 377.926 298.02 -58.978 135.506 183.312 487.689 181.512 59.4036 7.81471 PRESSAVG: 42281500 -36.811 -9.90531 8.92707 -9.90531 55.3484 13.7225 8.92707 13.7225 -25.0763 GPRESSAVG: 42281500 -37.189 -10.484 9.44761 -10.3391 55.8875 13.782 6.24031 13.5619 -24.1116 TIMING: 42281500 CPU: 34807.9, 0.0095996/step Wall: 34807.9, 0.0095996/step, 20.5818 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42281500 1901.4627 10362.3526 6830.3933 97.9215 -81743.7375 927.7873 0.0000 0.0000 24569.4129 -37054.4073 312.2313 -61623.8201 -36871.9362 309.7695 183.7952 189.6843 350638.1033 -2.1797 -1.8043 PRESSURE: 42282000 -216.41 300.888 -14.4895 300.888 -509.634 252.834 -14.4895 252.834 83.9384 GPRESSURE: 42282000 -129.679 257.926 171.799 373.542 -440.077 44.5056 -314.277 239.952 6.52652 PRESSAVG: 42282000 21.3191 75.9015 -39.6529 75.9015 -39.8192 -19.2189 -39.6529 -19.2189 8.62773 GPRESSAVG: 42282000 24.0801 74.5331 -39.1368 74.3896 -41.3227 -18.4409 -40.6092 -19.7677 7.39035 TIMING: 42282000 CPU: 34812.7, 0.0096341/step Wall: 34812.7, 0.0096341/step, 20.6544 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42282000 1938.0033 10514.6022 6835.8834 80.6361 -81509.1790 634.9181 0.0000 0.0000 24423.1084 -37082.0275 310.3720 -61505.1359 -36905.9947 309.6910 -214.0352 -187.7431 350200.9097 -3.2908 -3.2841 PRESSURE: 42282500 212.768 -89.0258 -47.1304 -89.0258 233.46 15.8748 -47.1304 15.8748 173.716 GPRESSURE: 42282500 269.706 -238.689 -64.0449 -109.571 100.889 -56.4553 166.406 -175.59 266.684 PRESSAVG: 42282500 52.0003 81.7564 7.88149 81.7564 -29.9343 10.0319 7.88149 10.0319 -4.79194 GPRESSAVG: 42282500 51.2021 84.0628 7.96214 80.8809 -30.598 8.67512 8.45013 11.238 -4.40594 TIMING: 42282500 CPU: 34817.6, 0.00969818/step Wall: 34817.6, 0.00969818/step, 20.7905 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42282500 1863.6936 10495.6781 6909.0683 94.3389 -81621.5209 768.5541 0.0000 0.0000 24527.9416 -36962.2463 311.7043 -61490.1879 -36779.0438 309.9902 206.6479 212.4263 350962.0410 5.7580 5.3994 LDB: ============= START OF LOAD BALANCING ============== 34819.8 LDB: ============== END OF LOAD BALANCING =============== 34819.8 LDB: =============== DONE WITH MIGRATION ================ 34819.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34820.1 LDB: Largest compute 2559 load 0.041413 is 12.5% of average load 0.331196 LDB: Average compute 0.012443 is 3.8% of average load 0.331196 LDB: TIME 34820.1 LOAD: AVG 0.331196 MAX 0.354175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34820.2 LOAD: AVG 0.331196 MAX 0.354175 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34820.2 LOAD: AVG 0.331196 MAX 0.350508 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34820.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34820.2 PRESSURE: 42283000 -326.019 94.123 -345 94.123 665.618 72.3264 -345 72.3264 84.3634 GPRESSURE: 42283000 -304.99 87.9176 -326.761 177.528 677.133 5.01917 -263.403 152.844 127.171 PRESSAVG: 42283000 45.7219 0.159518 1.63975 0.159518 -15.8629 1.09243 1.63975 1.09243 10.6126 GPRESSAVG: 42283000 46.3229 0.305553 1.96807 0.542619 -13.4159 3.64206 4.3237 1.9461 9.70683 TIMING: 42283000 CPU: 34822.4, 0.00971579/step Wall: 34822.4, 0.00971579/step, 20.8269 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42283000 1871.5054 10509.3469 6878.9440 74.5625 -81388.2722 607.4521 0.0000 0.0000 24535.0923 -36911.3689 311.7951 -61446.4612 -36734.5904 311.1255 141.3210 166.4379 350163.1893 13.4906 14.2046 PRESSURE: 42283500 147.986 -15.6966 -96.0185 -15.6966 61.8721 420.388 -96.0185 420.388 438.568 GPRESSURE: 42283500 83.888 -83.089 50.8275 -209.506 -18.3593 489.938 -23.2613 353.072 587.565 PRESSAVG: 42283500 44.8284 -33.9945 13.3179 -33.9945 -34.9698 -26.5116 13.3179 -26.5116 -5.36392 GPRESSAVG: 42283500 44.9503 -32.6379 12.4341 -34.196 -35.0215 -27.1721 13.9782 -25.904 -4.85088 TIMING: 42283500 CPU: 34827.3, 0.00967561/step Wall: 34827.3, 0.00967561/step, 20.7394 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42283500 1902.7055 10396.1517 6854.3793 90.7822 -81533.4241 948.3744 0.0000 0.0000 24245.1825 -37095.8487 308.1109 -61341.0312 -36919.5409 310.4505 216.1419 217.6978 351984.5876 1.4982 1.6927 PRESSURE: 42284000 168.645 246.53 44.0635 246.53 -108.148 -251.005 44.0635 -251.005 -208.198 GPRESSURE: 42284000 99.9986 215.825 105.27 59.9136 87.7591 -256.199 98.0131 -177.955 -196.494 PRESSAVG: 42284000 55.5024 11.7963 -38.329 11.7963 -63.9433 15.8619 -38.329 15.8619 -3.17687 GPRESSAVG: 42284000 55.572 12.3285 -39.4066 11.6077 -63.4438 16.1991 -40.5495 14.486 -2.86722 TIMING: 42284000 CPU: 34832.1, 0.00970923/step Wall: 34832.1, 0.00970923/step, 20.8101 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42284000 1925.2155 10482.6159 6869.3545 91.7573 -81473.8177 718.5545 0.0000 0.0000 24434.8960 -36951.4241 310.5218 -61386.3200 -36779.8159 310.6803 -49.2336 -2.9121 351036.5502 -3.8726 -3.5797 LDB: ============= START OF LOAD BALANCING ============== 34835.3 LDB: ============== END OF LOAD BALANCING =============== 34835.3 LDB: =============== DONE WITH MIGRATION ================ 34835.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34835.7 LDB: Largest compute 111 load 0.042522 is 12.9% of average load 0.329327 LDB: Average compute 0.012414 is 3.8% of average load 0.329327 LDB: TIME 34835.7 LOAD: AVG 0.329327 MAX 0.3484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34835.7 LOAD: AVG 0.329327 MAX 0.3484 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34835.7 LOAD: AVG 0.329327 MAX 0.3484 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34835.7 LDB: =============== DONE WITH MIGRATION ================ 34835.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42284500 -511.081 -207.574 134.684 -207.574 544.315 10.5386 134.684 10.5386 29.6197 GPRESSURE: 42284500 -448.499 -301.312 141.698 -143.056 521.709 -20.2257 267.055 -47.4894 85.2046 PRESSAVG: 42284500 31.5476 4.06984 -13.001 4.06984 -29.4678 16.9335 -13.001 16.9335 17.5243 GPRESSAVG: 42284500 32.8513 0.475165 -13.0914 3.7428 -30.3169 16.3399 -12.4792 17.8412 17.237 TIMING: 42284500 CPU: 34836.9, 0.00963554/step Wall: 34836.9, 0.00963554/step, 20.6508 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42284500 1902.9438 10408.5011 6884.8625 103.3013 -81450.4609 721.4108 0.0000 0.0000 24568.1318 -36861.3097 312.2150 -61429.4415 -36687.4016 310.8653 20.9513 52.8047 351014.3752 6.5347 6.5905 PRESSURE: 42285000 110.456 -39.0741 -410.367 -39.0741 206.947 108.22 -410.367 108.22 -55.4054 GPRESSURE: 42285000 217.339 1.67126 -257.032 -73.6039 155.599 30.027 -437.861 67.6341 -40.6778 PRESSAVG: 42285000 26.939 -10.4438 5.06015 -10.4438 -87.93 -57.4791 5.06015 -57.4791 -36.8698 GPRESSAVG: 42285000 27.56 -9.02788 4.91592 -10.5301 -86.9453 -58.0999 5.8786 -58.7953 -38.9098 TIMING: 42285000 CPU: 34841.8, 0.00966703/step Wall: 34841.8, 0.00966703/step, 20.717 hours remaining, 3932.792969 MB of memory 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 1895.4737 10455.3807 6899.9366 83.8752 -81500.7948 838.1226 0.0000 0.0000 24499.6208 -36828.3852 311.3444 -61328.0059 -36643.3098 310.0576 87.3325 110.7533 349976.0559 -32.6203 -32.7650 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 220.392 -26.3364 -207.185 -26.3364 8.1839 -243.21 -207.185 -243.21 338.55 GPRESSURE: 42285500 167.68 45.7704 -304.74 -99.0086 13.7082 -141.508 -118.788 -433.647 443.763 PRESSAVG: 42285500 -24.4233 18.7907 30.6656 18.7907 2.50641 13.4513 30.6656 13.4513 -8.53383 GPRESSAVG: 42285500 -23.8129 20.2361 31.4434 19.801 1.75776 14.2862 29.0047 14.5045 -9.94871 TIMING: 42285500 CPU: 34846.6, 0.00963919/step Wall: 34846.6, 0.00963919/step, 20.656 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42285500 2008.1895 10462.1608 6873.1938 85.5255 -81324.0166 710.1060 0.0000 0.0000 24573.5706 -36611.2704 312.2841 -61184.8410 -36435.7682 311.9545 189.0419 208.3836 350759.7129 -10.1503 -10.6679 LDB: ============= START OF LOAD BALANCING ============== 34850.7 LDB: ============== END OF LOAD BALANCING =============== 34850.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34850.7 LDB: ============= START OF LOAD BALANCING ============== 34851.1 LDB: Largest compute 95 load 0.041060 is 12.4% of average load 0.330354 LDB: Average compute 0.012452 is 3.8% of average load 0.330354 LDB: TIME 34851.1 LOAD: AVG 0.330354 MAX 0.357367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34851.1 LOAD: AVG 0.330354 MAX 0.357367 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34851.1 LOAD: AVG 0.330354 MAX 0.348799 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34851.1 LDB: =============== DONE WITH MIGRATION ================ 34851.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42286000 242.709 -276.643 -229.4 -276.643 334.759 -168.805 -229.4 -168.805 242.874 GPRESSURE: 42286000 180.192 -121.495 -276.917 -238.479 437.094 -150.243 -300.877 -207.762 276.549 PRESSAVG: 42286000 11.0954 19.0199 53.8437 19.0199 -6.68826 -28.8749 53.8437 -28.8749 -5.89098 GPRESSAVG: 42286000 11.2433 19.1685 53.6332 18.9978 -6.8973 -29.4778 55.3153 -29.8039 -6.16442 TIMING: 42286000 CPU: 34851.4, 0.00961866/step Wall: 34851.4, 0.00961866/step, 20.6106 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42286000 1946.1336 10565.1453 6867.1377 102.1676 -81373.4313 641.8929 0.0000 0.0000 24560.4895 -36690.4646 312.1179 -61250.9541 -36516.1942 312.2775 273.4476 297.9450 350274.6947 -0.4946 -0.6062 PRESSURE: 42286500 -492.427 13.8657 -705.589 13.8657 -111.341 171.018 -705.589 171.018 -131.496 GPRESSURE: 42286500 -515.182 -41.1209 -546.254 55.5829 -54.9158 81.5166 -613.684 290.276 -104.21 PRESSAVG: 42286500 15.5592 -19.3192 -37.8236 -19.3192 -36.6457 -28.3907 -37.8236 -28.3907 9.33381 GPRESSAVG: 42286500 13.992 -18.177 -37.525 -19.6663 -36.3507 -28.268 -38.4233 -27.9325 9.71825 TIMING: 42286500 CPU: 34856.2, 0.00958838/step Wall: 34856.2, 0.00958838/step, 20.5444 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42286500 1887.1397 10579.6950 6842.3661 72.8652 -81373.3408 537.8873 0.0000 0.0000 24545.4091 -36907.9785 311.9263 -61453.3875 -36736.1276 311.3082 -245.0879 -224.7691 350030.4221 -3.9175 -4.2135 PRESSURE: 42287000 -269.443 122.951 -96.1519 122.951 3.86139 -97.0847 -96.1519 -97.0847 -69.8246 GPRESSURE: 42287000 -143.934 302.656 -38.5855 40.1657 -14.2672 -78.346 -99.1807 -82.273 -70.9354 PRESSAVG: 42287000 30.6973 -67.8611 -12.0424 -67.8611 -34.2965 9.61955 -12.0424 9.61955 -6.90789 GPRESSAVG: 42287000 29.8246 -68.2222 -11.683 -66.5952 -32.1387 9.33648 -12.2246 11.2879 -6.10967 TIMING: 42287000 CPU: 34861, 0.00961835/step Wall: 34861, 0.00961835/step, 20.6073 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42287000 1919.6292 10446.5178 6866.6567 98.6779 -81254.5468 628.4783 0.0000 0.0000 24513.5338 -36781.0533 311.5212 -61294.5870 -36603.2443 311.2020 -111.8021 -76.3789 350050.5312 -3.5024 -2.8079 LDB: ============= START OF LOAD BALANCING ============== 34866 LDB: ============== END OF LOAD BALANCING =============== 34866.1 LDB: =============== DONE WITH MIGRATION ================ 34866.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34866.4 LDB: Largest compute 2465 load 0.040523 is 12.2% of average load 0.331639 LDB: Average compute 0.012443 is 3.8% of average load 0.331639 LDB: TIME 34866.4 LOAD: AVG 0.331639 MAX 0.356042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34866.4 LOAD: AVG 0.331639 MAX 0.356042 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34866.4 LOAD: AVG 0.331639 MAX 0.351065 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34866.4 LDB: =============== DONE WITH MIGRATION ================ 34866.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42287500 122.197 -193.383 -167.279 -193.383 -79.4565 -2.44961 -167.279 -2.44961 -192.074 GPRESSURE: 42287500 101.094 -145.557 -188.982 -149.488 -91.3575 -52.3401 -93.8211 67.8285 -109.18 PRESSAVG: 42287500 31.0233 -20.8814 -0.652431 -20.8814 -48.8524 -32.1272 -0.652431 -32.1272 20.3801 GPRESSAVG: 42287500 29.1776 -18.5388 -0.154053 -20.546 -49.8528 -31.602 -0.287824 -32.3935 21.0447 TIMING: 42287500 CPU: 34865.8, 0.00960429/step Wall: 34865.8, 0.00960429/step, 20.5759 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42287500 1884.9066 10455.6690 6865.0355 97.3141 -81403.1581 639.7718 0.0000 0.0000 24341.2006 -37119.2605 309.3311 -61460.4611 -36930.4947 311.9056 -49.7780 -33.1477 349716.4533 0.8504 0.1232 PRESSURE: 42288000 453.275 -138.472 53.4202 -138.472 -365.049 18.5991 53.4202 18.5991 -44.429 GPRESSURE: 42288000 500.038 15.3118 25.8968 -194.462 -354.439 78.3531 206.411 -154.645 -42.7406 PRESSAVG: 42288000 20.956 -12.3728 -12.2378 -12.3728 -46.5302 -1.19272 -12.2378 -1.19272 13.4751 GPRESSAVG: 42288000 19.6466 -12.1431 -12.9181 -11.7552 -44.5567 -0.961926 -12.743 -1.35885 11.4456 TIMING: 42288000 CPU: 34870.6, 0.00960961/step Wall: 34870.6, 0.00960961/step, 20.5859 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42288000 1879.0309 10399.6870 6866.6613 87.2307 -81520.7240 688.8845 0.0000 0.0000 24279.8615 -37319.3682 308.5516 -61599.2297 -37139.8577 309.2430 14.5990 34.2861 349769.8812 -4.0330 -4.4881 PRESSURE: 42288500 -286.388 -28.119 74.8198 -28.119 8.19158 31.1918 74.8198 31.1918 -107.651 GPRESSURE: 42288500 -342.882 -123.754 88.3189 46.6278 15.1618 187.801 -106.737 -63.3699 42.0959 PRESSAVG: 42288500 79.0192 6.14723 3.10866 6.14723 -65.7221 32.7174 3.10866 32.7174 -4.02364 GPRESSAVG: 42288500 78.8762 5.04012 1.18999 5.23335 -66.4586 32.7776 1.83602 33.4466 -2.99486 TIMING: 42288500 CPU: 34875.4, 0.00960808/step Wall: 34875.4, 0.00960808/step, 20.5813 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42288500 1885.6634 10511.9176 6838.8356 100.5903 -81444.0910 567.6891 0.0000 0.0000 24357.5425 -37181.8526 309.5388 -61539.3951 -37006.3024 309.0792 -128.6159 -95.2080 350606.8775 3.0911 3.1409 LDB: ============= START OF LOAD BALANCING ============== 34881.5 LDB: ============== END OF LOAD BALANCING =============== 34881.5 LDB: =============== DONE WITH MIGRATION ================ 34881.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34881.8 LDB: Largest compute 111 load 0.042262 is 12.8% of average load 0.330443 LDB: Average compute 0.012493 is 3.8% of average load 0.330443 LDB: TIME 34881.8 LOAD: AVG 0.330443 MAX 0.351083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34881.8 LOAD: AVG 0.330443 MAX 0.351083 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34881.8 LOAD: AVG 0.330443 MAX 0.349677 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34881.9 LDB: =============== DONE WITH MIGRATION ================ 34881.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42289000 -577.909 118.853 265.138 118.853 -143.479 -299.696 265.138 -299.696 379.297 GPRESSURE: 42289000 -441.418 29.0318 354.13 69.1766 -225.039 -105.486 507.349 -331.45 373.103 PRESSAVG: 42289000 66.221 61.4618 8.02259 61.4618 -68.9736 -17.048 8.02259 -17.048 -0.323568 GPRESSAVG: 42289000 66.9441 58.8041 8.39732 61.4311 -70.0157 -17.7853 10.3951 -18.626 -2.69632 TIMING: 42289000 CPU: 34880.2, 0.0096737/step Wall: 34880.2, 0.0096737/step, 20.7205 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42289000 1911.1849 10450.0051 6819.0607 85.9911 -81440.6619 675.9027 0.0000 0.0000 24365.7944 -37132.7229 309.6437 -61498.5173 -36950.2474 310.3077 -114.0302 -97.7848 350087.8979 -1.0254 -1.9226 PRESSURE: 42289500 -171.749 245.443 116.619 245.443 -84.3248 -69.0972 116.619 -69.0972 195.705 GPRESSURE: 42289500 1.65459 -69.7247 36.7868 289.175 -48.1402 -99.1416 211.294 -76.6216 27.7099 PRESSAVG: 42289500 65.1579 -8.94338 38.9764 -8.94338 -60.7636 -63.6439 38.9764 -63.6439 -1.62997 GPRESSAVG: 42289500 64.9219 -8.74724 39.4263 -9.7279 -60.6168 -65.1541 38.3116 -61.4241 -1.62937 TIMING: 42289500 CPU: 34885, 0.00959561/step Wall: 34885, 0.00959561/step, 20.5519 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42289500 1861.0070 10333.5597 6851.3256 86.9875 -81103.6671 589.0419 0.0000 0.0000 24560.0253 -36821.7200 312.1120 -61381.7454 -36628.9590 310.7874 -20.1232 -6.2586 350186.2387 0.9215 0.8919 WRITING COORDINATES TO DCD FILE AT STEP 42290000 WRITING COORDINATES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42290000 -124.02 -81.4841 243.094 -81.4841 470.246 133.2 243.094 133.2 477.794 GPRESSURE: 42290000 -122.406 -76.2426 209.726 -98.5496 523.377 55.6022 314.442 -8.81391 517.418 PRESSAVG: 42290000 -22.1277 -11.7407 28.4005 -11.7407 27.4285 26.7394 28.4005 26.7394 -15.6367 GPRESSAVG: 42290000 -21.7597 -11.849 28.9108 -10.5484 27.4895 27.5795 29.9016 26.4868 -17.8107 TIMING: 42290000 CPU: 34889.8, 0.00952445/step Wall: 34889.8, 0.00952445/step, 20.3982 hours remaining, 3932.792969 MB of memory 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 1878.0524 10500.1688 6875.7363 94.9435 -81353.6392 634.2873 0.0000 0.0000 24380.1240 -36990.3270 309.8258 -61370.4510 -36823.0412 310.5927 274.6731 306.1294 350543.1485 -3.4453 -4.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42290000 WRITING VELOCITIES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42290500 -202.27 66.9227 -301.166 66.9227 -130.98 -377.26 -301.166 -377.26 242.751 GPRESSURE: 42290500 -125.404 279.02 -224.9 -42.1618 -173.094 -356.476 -463.707 -267.934 263.668 PRESSAVG: 42290500 14.9223 26.8822 3.07419 26.8822 -34.6807 2.84624 3.07419 2.84624 15.6815 GPRESSAVG: 42290500 15.5924 28.2304 5.0056 27.0113 -34.8399 4.21329 1.59653 3.02589 15.7894 TIMING: 42290500 CPU: 34894.6, 0.00953779/step Wall: 34894.6, 0.00953779/step, 20.4254 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42290500 1912.8823 10369.4502 6849.1388 85.2793 -81177.6294 553.7892 0.0000 0.0000 24334.8902 -37072.1993 309.2510 -61407.0895 -36893.0406 309.4888 -30.1663 -11.6101 351845.0267 -1.3590 -1.1527 LDB: ============= START OF LOAD BALANCING ============== 34896.8 LDB: ============== END OF LOAD BALANCING =============== 34896.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34896.8 LDB: ============= START OF LOAD BALANCING ============== 34897.2 LDB: Largest compute 2464 load 0.043246 is 13.1% of average load 0.329644 LDB: Average compute 0.012429 is 3.8% of average load 0.329644 LDB: TIME 34897.2 LOAD: AVG 0.329644 MAX 0.357866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34897.2 LOAD: AVG 0.329644 MAX 0.357866 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34897.2 LOAD: AVG 0.329644 MAX 0.348854 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34897.2 LDB: =============== DONE WITH MIGRATION ================ 34897.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42291000 -490.731 179.803 139.622 179.803 -340.068 -163.451 139.622 -163.451 -50.1289 GPRESSURE: 42291000 -450.633 124.325 39.6574 226.321 -391.731 -70.8629 165.283 -386.742 29.0162 PRESSAVG: 42291000 8.56951 -26.0777 -43.1244 -26.0777 33.8118 -23.3661 -43.1244 -23.3661 -3.01474 GPRESSAVG: 42291000 8.60304 -25.4914 -42.6723 -26.381 33.3584 -24.33 -41.6561 -24.4828 -3.59138 TIMING: 42291000 CPU: 34899.4, 0.00961375/step Wall: 34899.4, 0.00961375/step, 20.5868 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42291000 1928.9437 10366.1133 6893.2248 97.9285 -81289.1261 616.2682 0.0000 0.0000 24198.3542 -37188.2932 307.5158 -61386.6474 -37008.8685 309.7618 -293.6426 -271.1160 351329.3428 13.1222 12.7900 PRESSURE: 42291500 690.583 -15.3464 85.0789 -15.3464 -79.111 92.1542 85.0789 92.1542 -123.455 GPRESSURE: 42291500 633.543 -75.4109 79.5427 269.237 51.4806 120.128 107.657 246.766 -22.1241 PRESSAVG: 42291500 64.2755 42.6792 36.9285 42.6792 -68.9874 -16.926 36.9285 -16.926 -1.29331 GPRESSAVG: 42291500 63.8857 43.024 36.7336 43.0209 -68.8423 -16.0112 37.3868 -17.6748 -0.783311 TIMING: 42291500 CPU: 34904.2, 0.00958448/step Wall: 34904.2, 0.00958448/step, 20.5228 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42291500 1946.0291 10488.3563 6854.1385 89.0107 -81666.7084 874.1953 0.0000 0.0000 24527.6167 -36887.3618 311.7001 -61414.9785 -36717.5264 310.7936 162.6722 220.9663 349749.4209 -2.0017 -1.9133 PRESSURE: 42292000 -455.136 -99.2383 101.617 -99.2383 -527.21 -17.7366 101.617 -17.7366 -283.172 GPRESSURE: 42292000 -476.475 76.8594 58.8152 -207.723 -382.343 48.9727 -160.374 -68.3749 -343.95 PRESSAVG: 42292000 17.032 34.2293 -14.7777 34.2293 -22.3646 -21.625 -14.7777 -21.625 1.38673 GPRESSAVG: 42292000 15.8434 35.245 -14.6364 35.4627 -20.7523 -19.9537 -15.4378 -22.7189 1.63786 TIMING: 42292000 CPU: 34909, 0.00957355/step Wall: 34909, 0.00957355/step, 20.498 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42292000 1886.2961 10606.0986 6879.7990 77.6414 -81287.2156 371.0790 0.0000 0.0000 24502.8417 -36963.4598 311.3853 -61466.3015 -36777.6806 311.6819 -421.8397 -400.9230 350222.7432 -1.3153 -1.0903 LDB: ============= START OF LOAD BALANCING ============== 34912.1 LDB: ============== END OF LOAD BALANCING =============== 34912.1 LDB: =============== DONE WITH MIGRATION ================ 34912.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34912.5 LDB: Largest compute 2553 load 0.042184 is 12.8% of average load 0.330571 LDB: Average compute 0.012463 is 3.8% of average load 0.330571 LDB: TIME 34912.5 LOAD: AVG 0.330571 MAX 0.358805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34912.5 LOAD: AVG 0.330571 MAX 0.358805 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34912.5 LOAD: AVG 0.330571 MAX 0.350024 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34912.5 LDB: =============== DONE WITH MIGRATION ================ 34912.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42292500 21.229 29.6529 -175.356 29.6529 -449.698 45.2143 -175.356 45.2143 351.028 GPRESSURE: 42292500 53.792 -9.25529 -99.4419 -31.0239 -254.137 43.2432 -233.902 119.494 171.543 PRESSAVG: 42292500 23.9158 34.9951 -8.61617 34.9951 -79.6296 61.8761 -8.61617 61.8761 -10.1185 GPRESSAVG: 42292500 24.9341 34.6638 -7.01698 35.144 -79.9042 60.3364 -9.07963 61.434 -9.54664 TIMING: 42292500 CPU: 34913.8, 0.00960358/step Wall: 34913.8, 0.00960358/step, 20.561 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42292500 1948.6014 10415.0574 6846.1993 101.7033 -81645.5626 770.6877 0.0000 0.0000 24451.2601 -37112.0535 310.7298 -61563.3136 -36928.1224 310.5016 -25.8134 -9.6007 349946.7149 -21.9441 -21.5056 PRESSURE: 42293000 -171.076 188.201 -176.865 188.201 -704.311 -424.344 -176.865 -424.344 130.93 GPRESSURE: 42293000 -155.534 189.839 -161.122 548.431 -742.705 -466.304 -234.559 -419.367 195.598 PRESSAVG: 42293000 27.3152 14.5415 21.4131 14.5415 -62.4563 -2.12559 21.4131 -2.12559 15.5595 GPRESSAVG: 42293000 26.4232 14.3077 22.4305 13.2173 -62.3253 -1.00046 23.8551 -3.26611 15.1441 TIMING: 42293000 CPU: 34918.5, 0.0095604/step Wall: 34918.5, 0.0095604/step, 20.4672 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42293000 1909.2692 10467.1213 6851.0748 87.9813 -81409.5504 624.0012 0.0000 0.0000 24311.3325 -37158.7700 308.9516 -61470.1025 -36977.3924 309.5705 -248.1524 -234.2136 350179.9853 -6.5272 -6.9194 PRESSURE: 42293500 53.5189 -173.278 8.48288 -173.278 -189.007 -574.005 8.48288 -574.005 146.893 GPRESSURE: 42293500 235.046 -228.903 200.959 -57.4148 -325.609 -471.905 -114.365 -516.744 194.435 PRESSAVG: 42293500 18.8087 20.7295 -10.6666 20.7295 -55.8023 -86.7249 -10.6666 -86.7249 -5.63461 GPRESSAVG: 42293500 19.541 21.5103 -9.88952 23.2164 -55.217 -86.6069 -10.3371 -84.9263 -7.73439 TIMING: 42293500 CPU: 34923.4, 0.00965224/step Wall: 34923.4, 0.00965224/step, 20.6625 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42293500 1884.5800 10326.1224 6851.0790 88.9900 -81371.6210 649.3867 0.0000 0.0000 24295.8506 -37275.6122 308.7548 -61571.4628 -37096.3820 309.6333 3.8016 34.6241 351356.5158 -14.2094 -14.4702 LDB: ============= START OF LOAD BALANCING ============== 34927.5 LDB: ============== END OF LOAD BALANCING =============== 34927.5 LDB: =============== DONE WITH MIGRATION ================ 34927.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34927.9 LDB: Largest compute 2464 load 0.042024 is 12.7% of average load 0.329878 LDB: Average compute 0.012423 is 3.8% of average load 0.329878 LDB: TIME 34927.9 LOAD: AVG 0.329878 MAX 0.355953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34927.9 LOAD: AVG 0.329878 MAX 0.355953 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34927.9 LOAD: AVG 0.329878 MAX 0.349304 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34927.9 LDB: =============== DONE WITH MIGRATION ================ 34927.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42294000 410.778 123.558 -35.2437 123.558 70.9718 34.7511 -35.2437 34.7511 -205.702 GPRESSURE: 42294000 314.249 81.809 46.6263 -37.7412 179.047 -34.2901 29.1276 70.3176 -202.97 PRESSAVG: 42294000 2.67707 14.7621 -1.54342 14.7621 -29.5433 -28.8647 -1.54342 -28.8647 -24.2157 GPRESSAVG: 42294000 2.16533 15.9251 -1.50181 11.613 -28.4949 -28.3064 -0.602849 -30.5817 -21.1309 TIMING: 42294000 CPU: 34928.2, 0.00971355/step Wall: 34928.2, 0.00971355/step, 20.7924 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42294000 1881.7014 10478.1581 6883.6910 93.6672 -81490.5589 728.7111 0.0000 0.0000 24423.0843 -37001.5458 310.3717 -61424.6301 -36833.0783 309.1170 92.0161 96.7754 350949.6109 -17.0273 -15.8202 PRESSURE: 42294500 277.536 151.216 113.717 151.216 333.297 -202.266 113.717 -202.266 489.051 GPRESSURE: 42294500 322.417 281.742 83.5519 148.341 334.661 -175.31 1.89768 -321.181 477.538 PRESSAVG: 42294500 23.6892 2.74853 49.498 2.74853 -2.15127 -29.406 49.498 -29.406 -14.9535 GPRESSAVG: 42294500 23.4686 -0.363976 49.5647 5.90992 -1.25381 -29.056 49.9467 -30.2308 -14.9817 TIMING: 42294500 CPU: 34933.1, 0.00965735/step Wall: 34933.1, 0.00965735/step, 20.6708 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42294500 1889.5081 10564.8724 6914.6097 93.1050 -81412.2115 642.3633 0.0000 0.0000 24446.8289 -36860.9242 310.6735 -61307.7530 -36688.3073 310.1830 366.6280 378.2057 350802.0376 2.1948 2.4110 PRESSURE: 42295000 -242.491 33.1673 446.214 33.1673 -129.852 -170.132 446.214 -170.132 -968.327 GPRESSURE: 42295000 -329.437 145.594 327.083 29.3961 -90.6836 -128.73 192.182 -8.63777 -830.292 PRESSAVG: 42295000 39.7976 -37.9907 -35.8458 -37.9907 -70.8052 38.9997 -35.8458 38.9997 -11.2243 GPRESSAVG: 42295000 40.3248 -37.1663 -35.432 -39.889 -73.1296 38.8691 -38.7426 41.6151 -12.5303 TIMING: 42295000 CPU: 34937.8, 0.00957015/step Wall: 34937.8, 0.00957015/step, 20.4828 hours remaining, 3932.792969 MB of memory 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 1907.4140 10560.1584 6928.7579 95.7800 -81487.9437 495.3824 0.0000 0.0000 24367.0626 -37133.3885 309.6598 -61500.4511 -36955.4011 310.2439 -446.8900 -416.8040 351254.1207 -14.0773 -15.1117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42295000 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 LDB: ============= START OF LOAD BALANCING ============== 34942.9 LDB: ============== END OF LOAD BALANCING =============== 34942.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34942.9 LDB: ============= START OF LOAD BALANCING ============== 34943.3 LDB: Largest compute 232 load 0.044976 is 13.6% of average load 0.330244 LDB: Average compute 0.012493 is 3.8% of average load 0.330244 LDB: TIME 34943.3 LOAD: AVG 0.330244 MAX 0.352966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34943.3 LOAD: AVG 0.330244 MAX 0.352966 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34943.3 LOAD: AVG 0.330244 MAX 0.349815 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34943.3 LDB: =============== DONE WITH MIGRATION ================ 34943.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42295500 -143.374 -44.6834 -68.6545 -44.6834 -126.81 99.3932 -68.6545 99.3932 149.461 GPRESSURE: 42295500 -68.4619 69.1677 -77.248 -97.0123 -235.045 88.9736 48.9309 225.981 266.082 PRESSAVG: 42295500 46.3034 -9.98041 26.4367 -9.98041 -39.1256 39.1847 26.4367 39.1847 16.8118 GPRESSAVG: 42295500 46.2037 -9.60956 26.0192 -10.7098 -38.6392 39.1473 28.3015 40.5069 17.2414 TIMING: 42295500 CPU: 34942.7, 0.00968596/step Wall: 34942.7, 0.00968596/step, 20.7293 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42295500 1988.5672 10508.9386 6896.3182 90.3130 -81594.4591 781.3573 0.0000 0.0000 24466.9136 -36862.0512 310.9287 -61328.9647 -36682.6217 311.1173 -40.2409 -12.4750 349949.9999 7.9965 8.2686 PRESSURE: 42296000 -100.793 384.578 141.277 384.578 53.2805 114.728 141.277 114.728 -147.149 GPRESSURE: 42296000 12.8308 430.946 110.27 527.917 18.3262 100.659 -73.0452 133.223 -182.443 PRESSAVG: 42296000 11.3093 -58.4647 -1.3084 -58.4647 -16.7876 -22.4812 -1.3084 -22.4812 7.99824 GPRESSAVG: 42296000 9.90521 -61.3092 0.716394 -59.1884 -16.3655 -22.8642 -0.654051 -21.7648 8.21103 TIMING: 42296000 CPU: 34947.5, 0.00958763/step Wall: 34947.5, 0.00958763/step, 20.5175 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42296000 1890.1185 10501.5340 6897.4258 87.7558 -81444.2488 560.7618 0.0000 0.0000 24510.5145 -36996.1383 311.4828 -61506.6528 -36814.6960 311.2749 -64.8874 -50.4288 350222.3527 0.8400 0.5836 PRESSURE: 42296500 619.971 92.3548 -117.225 92.3548 384.687 85.5285 -117.225 85.5285 783.652 GPRESSURE: 42296500 609.719 -22.2627 -91.6545 181.1 542.268 30.3379 98.835 -65.6418 683.474 PRESSAVG: 42296500 -48.0729 -5.60697 47.5413 -5.60697 25.562 56.5858 47.5413 56.5858 1.99056 GPRESSAVG: 42296500 -48.0709 -5.06014 47.5314 -6.24594 26.0996 55.6546 46.518 55.9556 1.94379 TIMING: 42296500 CPU: 34952.3, 0.0095809/step Wall: 34952.3, 0.0095809/step, 20.5018 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42296500 1890.6484 10455.2700 6872.7188 71.4789 -81770.6174 1144.7249 0.0000 0.0000 24540.5245 -36795.2519 311.8642 -61335.7764 -36620.4012 310.5961 596.1032 611.8200 351161.0735 -6.8401 -6.6758 LDB: ============= START OF LOAD BALANCING ============== 34958.3 LDB: ============== END OF LOAD BALANCING =============== 34958.3 LDB: =============== DONE WITH MIGRATION ================ 34958.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34958.7 LDB: Largest compute 2578 load 0.042385 is 12.9% of average load 0.329417 LDB: Average compute 0.012434 is 3.8% of average load 0.329417 LDB: TIME 34958.7 LOAD: AVG 0.329417 MAX 0.354187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34958.7 LOAD: AVG 0.329417 MAX 0.354187 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34958.7 LOAD: AVG 0.329417 MAX 0.348898 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34958.7 LDB: =============== DONE WITH MIGRATION ================ 34958.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42297000 275.21 -143.506 324.879 -143.506 -585.994 -195.26 324.879 -195.26 380.237 GPRESSURE: 42297000 260.867 -64.1894 310.97 -194.034 -488.748 -405.694 308.769 -145.323 330.862 PRESSAVG: 42297000 0.170245 -4.80809 -10.5421 -4.80809 0.67735 55.2008 -10.5421 55.2008 10.416 GPRESSAVG: 42297000 -1.17371 -3.77047 -9.49301 -3.3403 -1.25756 54.1322 -11.9628 54.8123 10.3057 TIMING: 42297000 CPU: 34957.1, 0.00962907/step Wall: 34957.1, 0.00962906/step, 20.6035 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42297000 1907.7994 10484.5737 6835.1055 85.7178 -81362.7166 736.9443 0.0000 0.0000 24395.3589 -36917.2171 310.0194 -61312.5760 -36735.0519 311.9942 23.1509 34.3273 351999.3943 3.7545 2.6248 PRESSURE: 42297500 645.572 -117.767 -153.652 -117.767 190.265 -100.758 -153.652 -100.758 760.387 GPRESSURE: 42297500 553.448 -18.1149 -158.913 -150.563 262.499 -119.798 -305.956 -56.9763 828.598 PRESSAVG: 42297500 26.7937 -2.67498 -73.6967 -2.67498 -20.6256 8.89693 -73.6967 8.89693 20.1154 GPRESSAVG: 42297500 26.1883 -2.18755 -72.2203 -0.507246 -19.7054 8.68209 -74.1023 7.60017 20.6071 TIMING: 42297500 CPU: 34961.9, 0.00958842/step Wall: 34961.9, 0.00958842/step, 20.5152 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42297500 1899.0449 10384.5147 6854.0930 92.3251 -81500.9093 826.1408 0.0000 0.0000 24389.5025 -37055.2883 309.9450 -61444.7908 -36888.5982 310.1799 532.0747 548.1818 350408.9378 8.7612 9.0300 PRESSURE: 42298000 34.5541 -145.429 242.86 -145.429 -352.175 11.9622 242.86 11.9622 -657.996 GPRESSURE: 42298000 52.68 -161.544 323.755 -228.353 -252.644 -78.4483 177.646 74.0288 -659.295 PRESSAVG: 42298000 31.1867 -23.4963 -22.3945 -23.4963 15.6314 -41.7323 -22.3945 -41.7323 12.0082 GPRESSAVG: 42298000 30.4728 -23.9042 -23.5886 -23.2895 15.7871 -41.6384 -20.5692 -41.3046 11.4533 TIMING: 42298000 CPU: 34966.7, 0.00960917/step Wall: 34966.7, 0.00960917/step, 20.5583 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42298000 1947.6769 10298.9872 6838.4419 102.2882 -81677.3233 838.8945 0.0000 0.0000 24583.1356 -37067.8991 312.4057 -61651.0347 -36881.6725 310.1470 -325.2055 -286.4197 351113.7539 19.6088 19.2377 PRESSURE: 42298500 -59.0278 319.311 106.438 319.311 -197.048 -108.522 106.438 -108.522 -194.717 GPRESSURE: 42298500 -19.8965 330.424 46.9763 312.356 -12.8983 -39.4198 191.799 -45.0699 -326.108 PRESSAVG: 42298500 77.6566 -2.29596 -37.7597 -2.29596 -89.9862 -23.878 -37.7597 -23.878 36.4357 GPRESSAVG: 42298500 76.8413 -3.45595 -36.9847 -2.83686 -88.3128 -24.046 -39.6924 -25.7673 36.9481 TIMING: 42298500 CPU: 34971.5, 0.00963251/step Wall: 34971.5, 0.00963251/step, 20.6069 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42298500 1972.2135 10410.2685 6852.3420 86.2172 -81601.0631 775.3538 0.0000 0.0000 24329.0086 -37175.6594 309.1762 -61504.6680 -37002.7033 309.9865 -150.2644 -119.6344 350399.9904 8.0354 8.4922 LDB: ============= START OF LOAD BALANCING ============== 34973.7 LDB: ============== END OF LOAD BALANCING =============== 34973.7 LDB: =============== DONE WITH MIGRATION ================ 34973.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34974.1 LDB: Largest compute 2559 load 0.042373 is 12.8% of average load 0.329873 LDB: Average compute 0.012444 is 3.8% of average load 0.329873 LDB: TIME 34974.1 LOAD: AVG 0.329873 MAX 0.356595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34974.1 LOAD: AVG 0.329873 MAX 0.356595 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34974.1 LOAD: AVG 0.329873 MAX 0.349406 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34974.1 LDB: =============== DONE WITH MIGRATION ================ 34974.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42299000 -321.167 -159.033 93.9721 -159.033 44.6689 172.966 93.9721 172.966 617.107 GPRESSURE: 42299000 -272.068 -322.077 81.2723 -137.664 98.5815 214.059 130.502 298.205 570.836 PRESSAVG: 42299000 31.3881 5.74282 -44.3979 5.74282 -71.368 -15.1598 -44.3979 -15.1598 2.68005 GPRESSAVG: 42299000 29.9303 5.34593 -43.9438 5.85012 -71.635 -15.1122 -46.4136 -14.0307 2.71448 TIMING: 42299000 CPU: 34976.3, 0.00969518/step Wall: 34976.3, 0.00969518/step, 20.7396 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42299000 1876.9923 10540.9500 6840.3299 93.9148 -81413.0410 649.1448 0.0000 0.0000 24467.8608 -36943.8484 310.9408 -61411.7093 -36767.8143 309.8933 113.5362 132.4500 351486.3889 -12.4333 -12.9967 PRESSURE: 42299500 -56.3433 -280.968 52.679 -280.968 854.75 154.093 52.679 154.093 12.6999 GPRESSURE: 42299500 136.731 -304.204 145.922 -330.107 790.194 -32.0785 84.8608 182.304 -43.6932 PRESSAVG: 42299500 36.8951 -45.9834 -5.12822 -45.9834 -37.1196 -32.3314 -5.12822 -32.3314 -35.4315 GPRESSAVG: 42299500 36.4059 -44.0876 -7.15805 -45.596 -36.6369 -32.1433 -3.0543 -30.7911 -34.4247 TIMING: 42299500 CPU: 34981.2, 0.00967255/step Wall: 34981.2, 0.00967255/step, 20.6898 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42299500 1909.0201 10520.7057 6924.6120 80.2039 -81423.2865 870.7585 0.0000 0.0000 24361.7174 -36756.2689 309.5919 -61117.9863 -36580.7276 310.3361 270.3687 294.4105 352181.8088 -11.8854 -11.5519 WRITING COORDINATES TO DCD FILE AT STEP 42300000 WRITING COORDINATES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42300000 89.6096 -111.205 70.1676 -111.205 452.827 -144.806 70.1676 -144.806 -35.9357 GPRESSURE: 42300000 172.898 -114.752 -41.016 -54.06 353.461 -97.3659 107.582 -121.571 117.066 PRESSAVG: 42300000 -3.22385 -21.0929 -5.97158 -21.0929 -15.134 71.6508 -5.97158 71.6508 10.2239 GPRESSAVG: 42300000 -4.88307 -21.3453 -4.3569 -20.0733 -16.5857 72.3897 -7.20789 73.6646 11.7856 TIMING: 42300000 CPU: 34986, 0.00965747/step Wall: 34986, 0.00965747/step, 20.6563 hours remaining, 3932.792969 MB of memory 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 1886.6266 10455.0165 6865.8644 82.2549 -81567.4370 875.4064 0.0000 0.0000 24406.3550 -36995.9134 310.1591 -61402.2684 -36815.9255 310.5705 168.8336 214.4748 351831.4381 -2.7113 -3.2277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42300000 WRITING VELOCITIES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34989.2 LDB: ============== END OF LOAD BALANCING =============== 34989.2 LDB: =============== DONE WITH MIGRATION ================ 34989.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34989.5 LDB: Largest compute 2463 load 0.042765 is 13.0% of average load 0.328234 LDB: Average compute 0.012418 is 3.8% of average load 0.328234 LDB: TIME 34989.5 LOAD: AVG 0.328234 MAX 0.35349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 34989.5 LOAD: AVG 0.328234 MAX 0.35349 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 34989.5 LOAD: AVG 0.328234 MAX 0.347228 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 34989.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34989.5 PRESSURE: 42300500 -443.332 134.364 168.059 134.364 -54.4994 208.028 168.059 208.028 -395.309 GPRESSURE: 42300500 -335.857 134.301 87.4935 130.739 -106.022 342.317 43.4276 236.536 -366.77 PRESSAVG: 42300500 37.2011 -13.051 -10.884 -13.051 -51.206 -20.0431 -10.884 -20.0431 -11.2999 GPRESSAVG: 42300500 35.8778 -12.3553 -11.0289 -14.6325 -50.9356 -21.2203 -10.5523 -20.3507 -11.7036 TIMING: 42300500 CPU: 34990.8, 0.0096543/step Wall: 34990.8, 0.0096543/step, 20.6481 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42300500 1944.8355 10353.7386 6874.4199 98.4855 -81488.8494 550.8974 0.0000 0.0000 24526.0400 -37140.4325 311.6801 -61666.4725 -36962.0776 309.5534 -297.7133 -269.5496 351827.9044 -8.4349 -8.9205 PRESSURE: 42301000 6.51258 31.0579 464.6 31.0579 -401.113 -207.988 464.6 -207.988 133.799 GPRESSURE: 42301000 -26.1774 -44.5687 427.211 122.72 -354.707 -65.6864 371.381 -183.421 137.508 PRESSAVG: 42301000 73.3462 -2.67686 2.75165 -2.67686 -54.6375 -42.6764 2.75165 -42.6764 21.0219 GPRESSAVG: 42301000 72.6394 -3.97262 3.14301 -1.72312 -55.7724 -41.2711 2.96369 -42.91 18.4274 TIMING: 42301000 CPU: 34995.7, 0.0096822/step Wall: 34995.7, 0.0096822/step, 20.7065 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42301000 1891.8221 10446.9999 6859.3256 89.1750 -81558.0225 715.0491 0.0000 0.0000 24271.3799 -37284.2709 308.4439 -61555.6508 -37116.5788 308.6238 -86.9338 -81.1256 351607.7608 13.2435 11.7648 PRESSURE: 42301500 421.412 -152.019 51.634 -152.019 -191.789 -237.549 51.634 -237.549 -111.673 GPRESSURE: 42301500 268.022 -125.473 54.524 -151.683 -126.843 -191.088 185.465 -75.2177 -17.8127 PRESSAVG: 42301500 31.3837 -22.9015 21.4948 -22.9015 -10.3401 -28.5449 21.4948 -28.5449 -11.526 GPRESSAVG: 42301500 28.2161 -22.9838 21.1888 -24.3809 -10.0452 -27.9196 21.0315 -27.7866 -11.0247 TIMING: 42301500 CPU: 35000.5, 0.00974263/step Wall: 35000.5, 0.00974263/step, 20.8343 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42301500 1917.0063 10426.9610 6843.5342 86.5975 -81577.0462 608.7094 0.0000 0.0000 24495.0136 -37199.2241 311.2858 -61694.2378 -37016.7719 309.3226 39.3168 41.1221 350888.1816 3.1725 2.3820 LDB: ============= START OF LOAD BALANCING ============== 35004.6 LDB: ============== END OF LOAD BALANCING =============== 35004.6 LDB: =============== DONE WITH MIGRATION ================ 35004.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35005 LDB: Largest compute 78 load 0.042629 is 12.9% of average load 0.329959 LDB: Average compute 0.012399 is 3.8% of average load 0.329959 LDB: TIME 35005 LOAD: AVG 0.329959 MAX 0.351327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35005 LOAD: AVG 0.329959 MAX 0.351327 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35005 LOAD: AVG 0.329959 MAX 0.348876 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35005 LDB: =============== DONE WITH MIGRATION ================ 35005 Info: useSync: 1 useProxySync: 0 PRESSURE: 42302000 63.9453 -288.07 -501.761 -288.07 240.343 -230.457 -501.761 -230.457 -371.919 GPRESSURE: 42302000 170.138 -234.551 -505.417 -237.536 240.617 -224.728 -302.814 -232.824 -416.421 PRESSAVG: 42302000 -14.142 -13.3591 14.2389 -13.3591 19.2484 -31.2567 14.2389 -31.2567 -4.15894 GPRESSAVG: 42302000 -13.7273 -12.3748 13.8011 -13.6702 18.8366 -31.7889 13.5261 -31.5867 -3.49634 TIMING: 42302000 CPU: 35005.4, 0.00965613/step Wall: 35005.4, 0.00965613/step, 20.648 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42302000 1925.3470 10432.0395 6841.4368 88.0208 -81495.0343 753.3628 0.0000 0.0000 24205.7915 -37249.0360 307.6103 -61454.8275 -37085.3642 309.3376 -22.5439 -1.8888 351667.3279 0.3158 0.5377 PRESSURE: 42302500 44.5183 -304.297 -102.876 -304.297 -127.994 -109.209 -102.876 -109.209 -163.978 GPRESSURE: 42302500 207.163 -80.259 167.228 -272.169 -188.868 69.3184 -342.33 -60.8737 -167.094 PRESSAVG: 42302500 19.0625 -9.529 -62.5123 -9.529 8.26296 1.28298 -62.5123 1.28298 17.3987 GPRESSAVG: 42302500 18.8496 -11.1391 -61.205 -7.87348 9.06368 2.96482 -64.211 1.47909 17.1177 TIMING: 42302500 CPU: 35010.2, 0.00965085/step Wall: 35010.2, 0.00965084/step, 20.6354 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42302500 1861.5067 10488.6091 6881.7847 73.4707 -81422.8933 775.3892 0.0000 0.0000 24281.9429 -37060.1900 308.5781 -61342.1329 -36892.9528 309.3173 -82.4846 -49.5998 351019.3681 14.9080 15.0103 PRESSURE: 42303000 -1016.5 -331.879 -346.095 -331.879 -160.64 -339.346 -346.095 -339.346 -860.688 GPRESSURE: 42303000 -1069.15 -410.317 -319.985 -237.009 -181.35 -382.611 -352.463 -245.649 -784.404 PRESSAVG: 42303000 15.7441 -61.3121 -4.19146 -61.3121 -34.2366 -13.9675 -4.19146 -13.9675 19.9642 GPRESSAVG: 42303000 16.1916 -62.5207 -4.56313 -63.4462 -34.4228 -15.8633 -3.5721 -13.1998 20.6045 TIMING: 42303000 CPU: 35015, 0.00959617/step Wall: 35015, 0.00959617/step, 20.5171 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42303000 1943.7208 10391.5540 6878.7251 77.8609 -81549.3660 715.5784 0.0000 0.0000 24355.0711 -37186.8558 309.5074 -61541.9269 -37010.8719 310.2661 -679.2757 -678.3022 351686.0179 0.4906 0.7911 LDB: ============= START OF LOAD BALANCING ============== 35020.1 LDB: ============== END OF LOAD BALANCING =============== 35020.1 LDB: =============== DONE WITH MIGRATION ================ 35020.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35020.5 LDB: Largest compute 276 load 0.042896 is 13.1% of average load 0.327610 LDB: Average compute 0.012428 is 3.8% of average load 0.327610 LDB: TIME 35020.5 LOAD: AVG 0.32761 MAX 0.353976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35020.5 LOAD: AVG 0.32761 MAX 0.353976 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35020.5 LOAD: AVG 0.32761 MAX 0.346628 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35020.5 LDB: =============== DONE WITH MIGRATION ================ 35020.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42303500 8.82952 287.929 -267.945 287.929 -543.87 -163.231 -267.945 -163.231 -169.698 GPRESSURE: 42303500 31.8155 170.506 -161.779 192.224 -445.362 -63.6751 -311.347 -128.216 -237.713 PRESSAVG: 42303500 51.0167 -84.8271 23.3357 -84.8271 -71.2549 -5.83993 23.3357 -5.83993 -33.7845 GPRESSAVG: 42303500 51.7711 -84.9447 22.2796 -85.8403 -70.0431 -6.21673 23.317 -4.22622 -33.5932 TIMING: 42303500 CPU: 35019.8, 0.00964659/step Wall: 35019.8, 0.00964659/step, 20.6236 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42303500 1919.0016 10402.4936 6901.4897 88.2986 -81213.9624 657.8683 0.0000 0.0000 24503.5655 -36741.2451 311.3945 -61244.8106 -36550.8255 311.1148 -234.9126 -217.0866 352001.7012 -18.0075 -17.2884 PRESSURE: 42304000 -742.328 -181.613 -128.018 -181.613 -46.999 1.53869 -128.018 1.53869 -222.534 GPRESSURE: 42304000 -681.085 -235.049 -175.568 -108.426 -47.4344 -25.8219 -134.128 -87.0107 -239.201 PRESSAVG: 42304000 9.51443 -55.0737 0.392759 -55.0737 16.855 46.3252 0.392759 46.3252 15.4523 GPRESSAVG: 42304000 6.12085 -54.6837 -0.695325 -52.6409 15.5957 47.0582 -1.49464 45.5137 17.0079 TIMING: 42304000 CPU: 35024.7, 0.00965954/step Wall: 35024.7, 0.00965954/step, 20.6499 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42304000 1901.4357 10361.6727 6907.5968 84.3917 -81343.6812 629.7840 0.0000 0.0000 24570.8932 -36887.9071 312.2501 -61458.8003 -36706.6433 310.9977 -337.2871 -322.5738 350338.6835 13.9406 12.9082 PRESSURE: 42304500 -8.35601 2.5881 -190.886 2.5881 -155.248 51.2849 -190.886 51.2849 -412.349 GPRESSURE: 42304500 -1.10936 -131.336 -53.3904 -31.3876 -225.968 70.6433 -142.49 -42.1924 -244.391 PRESSAVG: 42304500 36.4858 -42.4456 -6.82972 -42.4456 -9.51673 -31.5026 -6.82972 -31.5026 5.85975 GPRESSAVG: 42304500 39.8749 -42.1906 -6.72149 -42.1047 -8.60822 -31.0305 -6.619 -31.1629 6.88247 TIMING: 42304500 CPU: 35029.5, 0.00964202/step Wall: 35029.5, 0.00964202/step, 20.6111 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42304500 1920.6996 10549.1781 6928.7815 89.2005 -81430.6517 634.5772 0.0000 0.0000 24349.6421 -36958.5726 309.4384 -61308.2147 -36787.0747 310.9548 -191.9842 -157.1559 351983.6479 10.9429 12.7164 LDB: ============= START OF LOAD BALANCING ============== 35035.5 LDB: ============== END OF LOAD BALANCING =============== 35035.5 LDB: =============== DONE WITH MIGRATION ================ 35035.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35035.9 LDB: Largest compute 77 load 0.043822 is 13.3% of average load 0.328785 LDB: Average compute 0.012403 is 3.8% of average load 0.328785 LDB: TIME 35035.9 LOAD: AVG 0.328785 MAX 0.368748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35035.9 LOAD: AVG 0.328785 MAX 0.368748 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35035.9 LOAD: AVG 0.328785 MAX 0.347855 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35035.9 LDB: =============== DONE WITH MIGRATION ================ 35035.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42305000 -34.7974 -306.749 77.5213 -306.749 -588.056 -205.77 77.5213 -205.77 -554.152 GPRESSURE: 42305000 -39.0902 -121.521 -50.3205 -107.474 -459.653 -141.196 82.0498 4.36944 -577.599 PRESSAVG: 42305000 -5.37148 -10.3044 61.6834 -10.3044 -36.982 -0.331975 61.6834 -0.331975 12.7001 GPRESSAVG: 42305000 -4.62856 -10.5172 61.0539 -8.75421 -36.3638 -0.368816 61.5713 0.257784 12.0489 TIMING: 42305000 CPU: 35034.3, 0.00960725/step Wall: 35034.3, 0.00960725/step, 20.5355 hours remaining, 3932.792969 MB of memory 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 1975.1125 10511.0578 6890.0485 83.3258 -81706.8946 764.9662 0.0000 0.0000 24332.6022 -37149.7817 309.2219 -61482.3839 -36974.1337 310.5473 -392.3350 -358.7808 351646.3181 -9.8845 -9.6478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42305000 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: 42305500 31.4242 135.351 -161.951 135.351 -176.2 -247.053 -161.951 -247.053 -2.36753 GPRESSURE: 42305500 26.223 44.1071 -171.177 332.845 -57.3409 -237.296 -177.57 -220.07 40.876 PRESSAVG: 42305500 -34.4532 -71.0195 8.62581 -71.0195 -17.8636 -16.314 8.62581 -16.314 11.8505 GPRESSAVG: 42305500 -35.7484 -71.898 8.56521 -69.6574 -17.3052 -15.5905 7.72317 -17.8808 12.0335 TIMING: 42305500 CPU: 35039.1, 0.00962277/step Wall: 35039.1, 0.00962276/step, 20.5673 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42305500 1938.8939 10415.0908 6841.1885 89.5850 -81493.3535 575.1649 0.0000 0.0000 24646.2804 -36987.1500 313.2081 -61633.4304 -36807.1835 310.6626 -49.0476 3.2527 349661.3310 -13.4888 -13.6734 PRESSURE: 42306000 170.047 -53.7568 215.447 -53.7568 -57.5795 167.869 215.447 167.869 -325.381 GPRESSURE: 42306000 44.9716 -61.6281 274.304 7.41157 107.47 150.162 249.821 162.797 -282.116 PRESSAVG: 42306000 -65.6817 -55.6456 49.3443 -55.6456 43.6534 54.8216 49.3443 54.8216 19.5041 GPRESSAVG: 42306000 -64.9683 -54.1676 50.4976 -55.7722 41.8575 52.503 50.5965 55.136 20.2758 TIMING: 42306000 CPU: 35043.9, 0.00958925/step Wall: 35043.9, 0.00958925/step, 20.4944 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42306000 1847.0315 10349.8116 6909.8181 90.2998 -81390.7454 632.9952 0.0000 0.0000 24361.9435 -37198.8457 309.5947 -61560.7892 -37012.1009 310.1717 -70.9713 -43.2249 349703.8106 -0.8414 -0.9450 PRESSURE: 42306500 -154.795 -131.925 -44.3035 -131.925 -78.1744 -313.443 -44.3035 -313.443 -295.113 GPRESSURE: 42306500 -28.611 -138.694 66.1756 -85.1033 -122.563 -321.301 -17.821 -442.044 -301.877 PRESSAVG: 42306500 11.8031 -49.8592 15.8663 -49.8592 14.5917 -0.0994046 15.8663 -0.0994046 -4.51098 GPRESSAVG: 42306500 11.7941 -50.3355 16.6528 -49.624 15.6264 -0.22988 16.5055 -2.5095 -4.3122 TIMING: 42306500 CPU: 35048.7, 0.00966288/step Wall: 35048.7, 0.00966288/step, 20.6504 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42306500 1942.9821 10475.8459 6922.7292 96.9117 -81436.4934 650.2393 0.0000 0.0000 24388.8610 -36958.9242 309.9368 -61347.7852 -36786.5332 310.7038 -176.0276 -151.0167 351150.6276 7.2946 7.7028 LDB: ============= START OF LOAD BALANCING ============== 35050.9 LDB: ============== END OF LOAD BALANCING =============== 35050.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35050.9 LDB: ============= START OF LOAD BALANCING ============== 35051.3 LDB: Largest compute 2558 load 0.044574 is 13.5% of average load 0.329959 LDB: Average compute 0.012416 is 3.8% of average load 0.329959 LDB: TIME 35051.3 LOAD: AVG 0.329959 MAX 0.359335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35051.3 LOAD: AVG 0.329959 MAX 0.359335 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35051.3 LOAD: AVG 0.329959 MAX 0.34879 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35051.3 LDB: =============== DONE WITH MIGRATION ================ 35051.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42307000 872.343 193.32 -22.2716 193.32 600.66 -114.809 -22.2716 -114.809 -0.600142 GPRESSURE: 42307000 1008.98 48.3359 -10.5055 191.176 499.081 -205.969 55.4623 -19.7732 18.4088 PRESSAVG: 42307000 45.8148 -31.4532 -0.557255 -31.4532 17.8533 46.6208 -0.557255 46.6208 46.7183 GPRESSAVG: 42307000 47.2765 -30.1402 1.16141 -32.1846 18.1901 48.5703 -1.15466 49.5778 45.3188 TIMING: 42307000 CPU: 35053.5, 0.00965621/step Wall: 35053.5, 0.00965621/step, 20.6348 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42307000 1920.3711 10395.7234 6926.6078 94.5029 -81599.7374 750.4039 0.0000 0.0000 24312.5265 -37199.6019 308.9668 -61512.1284 -37030.8534 309.9993 490.8010 508.8216 350273.5809 36.7955 36.9285 PRESSURE: 42307500 -569.632 111.366 38.0069 111.366 -256.879 -100.677 38.0069 -100.677 -104.426 GPRESSURE: 42307500 -452.577 39.9005 49.6524 144.736 -164.309 -229.694 81.0948 -48.0528 -225.146 PRESSAVG: 42307500 27.4588 -20.7002 -33.4008 -20.7002 9.63592 37.7425 -33.4008 37.7425 9.08621 GPRESSAVG: 42307500 25.793 -20.0505 -34.1924 -22.1243 8.44732 37.6994 -33.7155 34.7061 7.93002 TIMING: 42307500 CPU: 35058.4, 0.00969079/step Wall: 35058.4, 0.00969079/step, 20.7073 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42307500 1916.0435 10324.2881 6913.4326 92.9498 -81561.9609 668.3794 0.0000 0.0000 24559.8826 -37086.9849 312.1102 -61646.8674 -36914.5308 310.9542 -310.3125 -280.6774 350399.1891 15.3936 14.0568 PRESSURE: 42308000 -461.983 121.524 -31.2257 121.524 588.864 -81.4676 -31.2257 -81.4676 108.63 GPRESSURE: 42308000 -329.658 144.665 12.438 96.6418 540.406 66.8487 66.3915 -183.728 47.6008 PRESSAVG: 42308000 -34.5881 -32.9452 32.7 -32.9452 25.4213 14.1246 32.7 14.1246 20.6322 GPRESSAVG: 42308000 -35.4792 -32.9732 32.6568 -28.9321 25.4999 14.1333 34.1733 15.5116 21.6393 TIMING: 42308000 CPU: 35063.2, 0.00968736/step Wall: 35063.2, 0.00968736/step, 20.6987 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42308000 1957.9786 10482.8656 6893.3770 95.4277 -81541.5182 687.0965 0.0000 0.0000 24310.3590 -37114.4137 308.9392 -61424.7727 -36934.7432 310.8709 78.5038 86.1163 350952.2907 3.8218 3.8867 LDB: ============= START OF LOAD BALANCING ============== 35066.4 LDB: ============== END OF LOAD BALANCING =============== 35066.4 LDB: =============== DONE WITH MIGRATION ================ 35066.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35066.8 LDB: Largest compute 77 load 0.040635 is 12.3% of average load 0.330613 LDB: Average compute 0.012463 is 3.8% of average load 0.330613 LDB: TIME 35066.8 LOAD: AVG 0.330613 MAX 0.354151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35066.8 LOAD: AVG 0.330613 MAX 0.354151 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35066.8 LOAD: AVG 0.330613 MAX 0.350177 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35066.8 LDB: =============== DONE WITH MIGRATION ================ 35066.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42308500 147.342 189.125 -426.806 189.125 130.391 5.0861 -426.806 5.0861 142.798 GPRESSURE: 42308500 186.747 65.553 -327.447 233.312 8.37577 -139.99 -637.488 -45.507 216.368 PRESSAVG: 42308500 9.37899 -59.4501 -10.4079 -59.4501 76.1698 6.87419 -10.4079 6.87419 -2.07806 GPRESSAVG: 42308500 10.2205 -59.3495 -12.0351 -60.2343 75.727 6.90454 -12.0017 6.00378 -1.16521 TIMING: 42308500 CPU: 35068, 0.00962381/step Wall: 35068, 0.00962381/step, 20.5615 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42308500 1920.4589 10416.0052 6890.8347 104.0801 -81557.7918 661.3866 0.0000 0.0000 24447.3760 -37117.6502 310.6804 -61565.0262 -36937.4344 310.4778 140.1769 137.1634 350064.6225 27.8236 28.2607 PRESSURE: 42309000 428.145 112.486 -226.782 112.486 434.891 63.682 -226.782 63.682 396.977 GPRESSURE: 42309000 255.712 51.1429 -205.875 -46.6705 491.804 -2.3655 -81.9927 -144.636 559.453 PRESSAVG: 42309000 11.499 -3.3612 -4.71103 -3.3612 -10.1207 55.8041 -4.71103 55.8041 -9.93411 GPRESSAVG: 42309000 11.1746 -3.02431 -4.7692 -3.0603 -8.89877 56.7464 -5.85832 56.0154 -11.3251 TIMING: 42309000 CPU: 35072.9, 0.00965436/step Wall: 35072.9, 0.00965436/step, 20.6255 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42309000 1946.8779 10561.4847 6845.2277 86.2224 -81506.6756 698.1769 0.0000 0.0000 24440.3573 -36928.3286 310.5912 -61368.6859 -36757.5118 311.1373 420.0043 435.6562 349221.3203 -2.8519 -3.0164 PRESSURE: 42309500 -336.422 -173.372 14.258 -173.372 5.80011 -310.203 14.258 -310.203 191.381 GPRESSURE: 42309500 -227.092 -75.9855 111.048 -163.942 33.549 -212.045 -43.4662 -368.114 162.215 PRESSAVG: 42309500 23.6326 25.8084 7.87402 25.8084 64.2833 -6.62477 7.87402 -6.62477 -20.6997 GPRESSAVG: 42309500 22.6478 26.427 7.70297 27.5831 62.7038 -7.71164 8.83176 -5.81249 -21.1678 TIMING: 42309500 CPU: 35077.7, 0.00964376/step Wall: 35077.7, 0.00964376/step, 20.6015 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42309500 1980.3956 10301.5041 6881.4133 92.4753 -81567.1741 634.1076 0.0000 0.0000 24545.9822 -37131.2960 311.9335 -61677.2782 -36945.8580 310.1116 -46.4137 -10.4426 348846.9083 22.4054 21.3946 LDB: ============= START OF LOAD BALANCING ============== 35081.8 LDB: ============== END OF LOAD BALANCING =============== 35081.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35081.8 LDB: ============= START OF LOAD BALANCING ============== 35082.2 LDB: Largest compute 2465 load 0.042296 is 12.7% of average load 0.331822 LDB: Average compute 0.012518 is 3.8% of average load 0.331822 LDB: TIME 35082.2 LOAD: AVG 0.331822 MAX 0.355356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35082.2 LOAD: AVG 0.331822 MAX 0.355356 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35082.2 LOAD: AVG 0.331822 MAX 0.351297 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35082.2 LDB: =============== DONE WITH MIGRATION ================ 35082.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42310000 WRITING COORDINATES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42310000 -366.428 32.2859 111.341 32.2859 114.456 -126.857 111.341 -126.857 -169.46 GPRESSURE: 42310000 -298.762 -53.6437 36.5728 -68.1891 111.724 -115.656 41.4635 -33.2759 -142.659 PRESSAVG: 42310000 -32.4695 -0.0170297 4.77448 -0.0170296 53.9163 17.4644 4.77448 17.4644 11.7066 GPRESSAVG: 42310000 -32.4536 0.859118 4.65801 -0.964052 53.8359 17.2732 2.87938 17.1989 11.2347 TIMING: 42310000 CPU: 35082.6, 0.00972989/step Wall: 35082.6, 0.00972989/step, 20.7841 hours remaining, 3932.792969 MB of memory 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 1913.2812 10416.9616 6870.0076 93.6361 -81211.4771 490.4347 0.0000 0.0000 24498.4150 -36928.7410 311.3290 -61427.1560 -36753.0602 311.1588 -140.4771 -109.8989 350641.9665 11.0512 10.8723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42310000 WRITING VELOCITIES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42310500 -249.235 -642.647 362.613 -642.647 174.74 -142.635 362.613 -142.635 648.903 GPRESSURE: 42310500 -246.194 -487.802 361.499 -585.774 240.499 -84.9911 310.658 -156.755 593.304 PRESSAVG: 42310500 -52.8841 14.7248 45.4077 14.7248 25.5352 -29.2026 45.4077 -29.2026 1.48745 GPRESSAVG: 42310500 -54.0777 13.2123 45.3005 15.349 24.7585 -29.45 44.8865 -29.231 0.227776 TIMING: 42310500 CPU: 35087.4, 0.00966443/step Wall: 35087.4, 0.00966443/step, 20.643 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42310500 1861.9305 10362.9777 6919.0195 90.2649 -81598.8456 694.0130 0.0000 0.0000 24422.6525 -37247.9876 310.3662 -61670.6401 -37082.2172 310.5055 191.4695 195.8698 350801.2828 -8.6205 -9.6971 PRESSURE: 42311000 287.164 -305.837 -315.094 -305.837 70.6777 160.567 -315.094 160.567 -301.505 GPRESSURE: 42311000 285.343 -196.381 -229.269 -196.999 83.851 142.673 -335.686 45.1699 -205.551 PRESSAVG: 42311000 -24.9764 -23.9326 12.329 -23.9326 38.3112 -67.4253 12.329 -67.4253 6.3715 GPRESSAVG: 42311000 -24.6401 -24.3841 10.4497 -23.4014 37.7767 -67.2735 11.3122 -71.0534 6.16002 TIMING: 42311000 CPU: 35092.2, 0.00971846/step Wall: 35092.2, 0.00971846/step, 20.757 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42311000 1909.3912 10348.5293 6919.2833 90.8955 -81545.5100 817.5918 0.0000 0.0000 24380.0437 -37079.7752 309.8248 -61459.8189 -36899.6734 309.6136 18.7789 54.5477 350012.1649 6.5688 6.4322 LDB: ============= START OF LOAD BALANCING ============== 35097.3 LDB: ============== END OF LOAD BALANCING =============== 35097.3 LDB: =============== DONE WITH MIGRATION ================ 35097.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35097.7 LDB: Largest compute 2560 load 0.041792 is 12.7% of average load 0.330191 LDB: Average compute 0.012439 is 3.8% of average load 0.330191 LDB: TIME 35097.7 LOAD: AVG 0.330191 MAX 0.356324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35097.7 LOAD: AVG 0.330191 MAX 0.356324 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35097.7 LOAD: AVG 0.330191 MAX 0.349344 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35097.7 LDB: =============== DONE WITH MIGRATION ================ 35097.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42311500 -26.8174 -25.4773 -129.191 -25.4773 606.342 -61.1106 -129.191 -61.1106 -415.395 GPRESSURE: 42311500 99.7789 -71.4342 -44.5495 -40.5936 528.263 -57.9416 15.5145 -39.0995 -424.17 PRESSAVG: 42311500 -20.0786 -17.3828 -35.1452 -17.3828 66.3533 -43.6098 -35.1452 -43.6098 -11.9301 GPRESSAVG: 42311500 -18.3581 -19.4762 -33.1721 -18.6621 66.7595 -44.4181 -36.3423 -42.6172 -10.4474 TIMING: 42311500 CPU: 35097.1, 0.00967406/step Wall: 35097.1, 0.00967406/step, 20.6608 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42311500 1942.9782 10375.5766 6861.9056 79.2907 -81349.4040 738.7276 0.0000 0.0000 24409.9885 -36940.9367 310.2053 -61350.9253 -36760.9816 310.4219 54.7099 67.9573 351691.6675 11.4482 12.6513 PRESSURE: 42312000 -373.314 391.912 218.722 391.912 -179.157 -170.491 218.722 -170.491 263.394 GPRESSURE: 42312000 -360.162 82.6177 140.932 213.616 -75.6566 -312.563 110.568 -177.432 251.082 PRESSAVG: 42312000 -35.1717 7.30455 2.40283 7.30455 12.4765 -0.323331 2.40283 -0.323331 19.349 GPRESSAVG: 42312000 -35.4717 6.03201 0.83461 5.33969 15.2065 -1.44515 2.76935 -0.120055 19.1352 TIMING: 42312000 CPU: 35101.9, 0.00969243/step Wall: 35101.9, 0.00969243/step, 20.6987 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42312000 1876.3311 10349.3063 6915.4060 92.9379 -81480.9060 574.5079 0.0000 0.0000 24462.8396 -37209.5772 310.8769 -61672.4167 -37035.7044 310.5205 -96.3589 -61.5789 350978.2096 -1.1154 -0.3767 PRESSURE: 42312500 59.6423 -39.365 -308.126 -39.365 -73.2013 -179.889 -308.126 -179.889 110.419 GPRESSURE: 42312500 16.0557 -127.357 -420.044 -185.161 -11.2004 -162.687 -114.465 -179.768 117.662 PRESSAVG: 42312500 -61.7557 -40.8204 1.47254 -40.8204 90.1714 -38.2154 1.47254 -38.2154 -11.0134 GPRESSAVG: 42312500 -62.1504 -41.6619 -0.466563 -37.3028 91.6877 -37.7704 2.48283 -38.0933 -11.9969 TIMING: 42312500 CPU: 35106.8, 0.00966217/step Wall: 35106.8, 0.00966217/step, 20.6328 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42312500 1954.1129 10437.9102 6878.0959 88.5652 -82007.8535 1027.4758 0.0000 0.0000 24456.8117 -37164.8817 310.8003 -61621.6935 -36987.2125 310.1168 32.2867 40.8390 350592.7938 5.8008 5.8468 LDB: ============= START OF LOAD BALANCING ============== 35112.8 LDB: ============== END OF LOAD BALANCING =============== 35112.8 LDB: =============== DONE WITH MIGRATION ================ 35112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35113.2 LDB: Largest compute 95 load 0.043476 is 13.1% of average load 0.332213 LDB: Average compute 0.012499 is 3.8% of average load 0.332213 LDB: TIME 35113.2 LOAD: AVG 0.332213 MAX 0.359524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35113.2 LOAD: AVG 0.332213 MAX 0.359524 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35113.2 LOAD: AVG 0.332213 MAX 0.351268 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35113.2 LDB: =============== DONE WITH MIGRATION ================ 35113.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42313000 -312.414 49.5705 53.3448 49.5705 -210.48 -76.1887 53.3448 -76.1887 713.99 GPRESSURE: 42313000 -73.7092 7.20059 157.43 144.178 -260.568 -11.3179 -21.3474 -32.1801 589.471 PRESSAVG: 42313000 -25.1585 -46.3047 -3.36115 -46.3047 36.6889 -2.0493 -3.36115 -2.0493 19.9323 GPRESSAVG: 42313000 -25.4708 -44.7862 -3.78685 -47.1363 35.5304 -2.62597 -3.74468 -0.747471 21.3389 TIMING: 42313000 CPU: 35111.6, 0.0097401/step Wall: 35111.6, 0.0097401/step, 20.7978 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42313000 1853.6564 10369.3367 6837.5588 85.7117 -81483.2965 545.4439 0.0000 0.0000 24325.0745 -37466.5146 309.1262 -61791.5890 -37286.5065 309.5709 63.6985 85.0647 349305.9976 10.4876 10.4662 PRESSURE: 42313500 466.742 -194.385 392.101 -194.385 652.102 150.563 392.101 150.563 -246.078 GPRESSURE: 42313500 459.341 -380.275 478.384 -59.3345 588.515 83.2648 262.165 301.679 -108.588 PRESSAVG: 42313500 -32.2815 -33.1512 24.7771 -33.1512 -17.458 -40.1891 24.7771 -40.1891 20.2474 GPRESSAVG: 42313500 -32.453 -33.6498 25.5032 -31.8266 -18.0376 -41.2449 24.1739 -39.8827 20.3968 TIMING: 42313500 CPU: 35116.4, 0.00961545/step Wall: 35116.4, 0.00961545/step, 20.5303 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42313500 1933.6400 10300.5427 6918.2812 98.4626 -81691.8813 843.1091 0.0000 0.0000 24493.8309 -37104.0148 311.2708 -61597.8457 -36923.4927 309.0996 290.9220 313.0896 351507.9341 -9.8307 -10.0313 PRESSURE: 42314000 242.935 176.143 -109.923 176.143 -343.226 -182.948 -109.923 -182.948 143.782 GPRESSURE: 42314000 210.964 12.8864 -138.097 151.897 -154.146 -72.1745 50.1215 -70.1012 13.3484 PRESSAVG: 42314000 -20.1368 -45.2377 31.5951 -45.2377 26.7793 16.7845 31.5951 16.7845 -2.16299 GPRESSAVG: 42314000 -21.004 -45.7302 31.3336 -45.0111 29.4691 17.9888 31.1135 15.4916 -2.69945 TIMING: 42314000 CPU: 35121.2, 0.00957299/step Wall: 35121.2, 0.00957299/step, 20.4383 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42314000 1872.0381 10400.1338 6854.9375 86.2786 -81586.9799 648.7724 0.0000 0.0000 24347.6735 -37377.1461 309.4134 -61724.8195 -37192.6563 309.9301 14.4971 23.3889 350762.8874 1.4932 1.9219 PRESSURE: 42314500 102.916 -196.872 357.514 -196.872 -293.967 268.375 357.514 268.375 -282.819 GPRESSURE: 42314500 227.876 -149.621 262.444 3.67501 -316.792 175.227 336.555 309.468 -288.144 PRESSAVG: 42314500 27.6411 -34.5452 -3.05309 -34.5452 9.88522 -41.6838 -3.05309 -41.6838 -12.2214 GPRESSAVG: 42314500 28.0258 -34.5893 -3.01915 -34.9759 10.1433 -43.0116 -2.42759 -40.7416 -13.1325 TIMING: 42314500 CPU: 35126, 0.00962477/step Wall: 35126, 0.00962477/step, 20.5476 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42314500 1919.8620 10353.0539 6925.8786 90.4004 -81691.1061 647.8467 0.0000 0.0000 24329.9941 -37424.0703 309.1887 -61754.0644 -37249.3856 308.7774 -157.9565 -125.6867 350915.3323 8.4350 8.3455 LDB: ============= START OF LOAD BALANCING ============== 35128.2 LDB: ============== END OF LOAD BALANCING =============== 35128.2 LDB: =============== DONE WITH MIGRATION ================ 35128.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35128.6 LDB: Largest compute 2465 load 0.044655 is 13.6% of average load 0.329383 LDB: Average compute 0.012421 is 3.8% of average load 0.329383 LDB: TIME 35128.6 LOAD: AVG 0.329383 MAX 0.358521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35128.6 LOAD: AVG 0.329383 MAX 0.358521 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35128.6 LOAD: AVG 0.329383 MAX 0.348371 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35128.6 LDB: =============== DONE WITH MIGRATION ================ 35128.6 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 201.659 -243.493 -61.3051 -243.493 524.95 -64.4185 -61.3051 -64.4185 -30.8803 GPRESSURE: 42315000 82.9006 -204.732 28.9315 -331.865 521.851 42.0546 -185.287 -69.1625 87.9917 PRESSAVG: 42315000 1.29016 -57.6591 -0.337629 -57.6591 -3.07006 -13.4579 -0.337629 -13.4579 18.0763 GPRESSAVG: 42315000 0.177963 -57.7559 0.353394 -58.1273 -2.11471 -14.548 0.121766 -16.7096 17.6576 TIMING: 42315000 CPU: 35130.9, 0.00970808/step Wall: 35130.9, 0.00970808/step, 20.7241 hours remaining, 3932.792969 MB of memory 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 1927.1521 10508.7911 6869.8622 90.1078 -81739.7924 785.9193 0.0000 0.0000 24315.0721 -37242.8878 308.9991 -61557.9599 -37058.4413 308.9951 231.9095 230.9144 349712.2591 5.4321 5.2403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42315000 PRESSURE: 42315500 56.7548 121.532 -198.984 121.532 203.536 115.861 -198.984 115.861 28.651 GPRESSURE: 42315500 48.8683 170.659 -59.6954 109.741 190.317 47.1186 -110.839 87.9198 109.504 PRESSAVG: 42315500 -79.6127 -19.26 -7.56167 -19.26 73.6619 -30.0325 -7.56167 -30.0325 2.17368 GPRESSAVG: 42315500 -81.013 -20.5323 -4.85519 -18.5389 74.085 -28.6801 -9.21708 -30.9936 4.73074 TIMING: 42315500 CPU: 35135.7, 0.00968027/step Wall: 35135.7, 0.00968027/step, 20.6634 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42315500 1934.2848 10404.3654 6875.3369 85.9598 -81727.0642 877.4227 0.0000 0.0000 24480.8531 -37068.8415 311.1059 -61549.6946 -36890.3331 310.5297 96.3140 116.2296 350418.7757 -1.2590 -0.7324 PRESSURE: 42316000 -233.659 -22.1387 -175.156 -22.1387 -178.03 203.456 -175.156 203.456 -10.6253 GPRESSURE: 42316000 -355.938 8.88943 -172.04 129.129 -46.1054 283.085 -61.3331 -74.2022 1.48283 PRESSAVG: 42316000 -47.6002 -10.6414 17.4387 -10.6414 99.8695 -4.40506 17.4387 -4.40506 -0.473196 GPRESSAVG: 42316000 -46.7151 -9.7264 18.0704 -11.9485 97.8346 -4.03377 18.1159 -3.02724 -0.643238 TIMING: 42316000 CPU: 35140.5, 0.00963169/step Wall: 35140.5, 0.00963169/step, 20.5583 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42316000 1982.3404 10378.6627 6891.6211 87.9649 -81515.7863 600.6683 0.0000 0.0000 24370.6149 -37203.9140 309.7049 -61574.5289 -37013.9572 310.1690 -140.7716 -133.5201 350828.5379 17.2654 16.8254 LDB: ============= START OF LOAD BALANCING ============== 35143.7 LDB: ============== END OF LOAD BALANCING =============== 35143.7 LDB: =============== DONE WITH MIGRATION ================ 35143.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35144.1 LDB: Largest compute 77 load 0.043795 is 13.2% of average load 0.331171 LDB: Average compute 0.012454 is 3.8% of average load 0.331171 LDB: TIME 35144.1 LOAD: AVG 0.331171 MAX 0.356834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35144.1 LOAD: AVG 0.331171 MAX 0.356834 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35144.1 LOAD: AVG 0.331171 MAX 0.350832 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35144.1 LDB: =============== DONE WITH MIGRATION ================ 35144.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42316500 393.766 154.7 52.8085 154.7 568.534 -155.371 52.8085 -155.371 751.228 GPRESSURE: 42316500 488.634 51.9635 24.0741 216.728 533.906 -252.451 -5.26248 -315.499 762.281 PRESSAVG: 42316500 -83.3065 28.9686 -41.2536 28.9686 66.0889 -35.2653 -41.2536 -35.2653 0.514631 GPRESSAVG: 42316500 -83.5781 29.1759 -40.4692 29.1601 68.5327 -35.9842 -39.2113 -36.847 -0.992737 TIMING: 42316500 CPU: 35145.4, 0.00969009/step Wall: 35145.4, 0.00969009/step, 20.6816 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42316500 1855.0955 10318.7824 6906.0572 94.9921 -81543.3880 734.8594 0.0000 0.0000 24390.6571 -37242.9443 309.9596 -61633.6015 -37065.2950 310.0395 571.1759 594.9403 349440.9613 -5.5677 -5.3461 PRESSURE: 42317000 66.9057 -60.5958 230.036 -60.5958 -345.813 0.213851 230.036 0.213851 -79.8575 GPRESSURE: 42317000 46.8688 -5.04924 138.537 -101.134 -286.861 46.7264 342.432 54.6213 -41.174 PRESSAVG: 42317000 -60.5568 27.0245 14.2501 27.0245 34.5902 3.08329 14.2501 3.08329 27.7885 GPRESSAVG: 42317000 -59.7446 27.9129 13.9462 28.2793 34.2876 1.86948 12.6596 5.14187 28.5638 TIMING: 42317000 CPU: 35150.2, 0.00958737/step Wall: 35150.2, 0.00958737/step, 20.461 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42317000 1893.2456 10596.2356 6919.3167 99.1032 -81469.9037 563.4921 0.0000 0.0000 24404.3199 -36994.1906 310.1333 -61398.5106 -36796.5804 310.1962 -119.5884 -93.7222 350572.8648 0.6073 1.0356 PRESSURE: 42317500 433.744 75.1376 -216.337 75.1376 723.979 152.684 -216.337 152.684 -107.237 GPRESSURE: 42317500 433.958 -50.6438 -214.234 155.643 668.139 262.943 -257.458 117.091 -6.86596 PRESSAVG: 42317500 -67.7323 56.4739 -12.5407 56.4739 30.2413 18.9832 -12.5407 18.9832 -15.5154 GPRESSAVG: 42317500 -68.1313 55.295 -11.1874 57.4577 30.3811 20.5148 -14.6152 18.2189 -15.0177 TIMING: 42317500 CPU: 35155, 0.00963298/step Wall: 35155, 0.00963298/step, 20.5571 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42317500 1861.3784 10528.6829 6899.3877 101.6848 -81685.8904 601.9670 0.0000 0.0000 24605.6763 -37087.1132 312.6921 -61692.7895 -36910.9536 310.8848 350.1623 365.0768 348524.7551 -17.6688 -17.5893 LDB: ============= START OF LOAD BALANCING ============== 35159.1 LDB: ============== END OF LOAD BALANCING =============== 35159.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35159.1 LDB: ============= START OF LOAD BALANCING ============== 35159.5 LDB: Largest compute 2466 load 0.042582 is 12.9% of average load 0.331235 LDB: Average compute 0.012489 is 3.8% of average load 0.331235 LDB: TIME 35159.5 LOAD: AVG 0.331235 MAX 0.355909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35159.5 LOAD: AVG 0.331235 MAX 0.355909 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35159.5 LOAD: AVG 0.331235 MAX 0.350822 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35159.5 LDB: =============== DONE WITH MIGRATION ================ 35159.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42318000 325.678 114.537 211.935 114.537 236.874 -154.551 211.935 -154.551 12.9128 GPRESSURE: 42318000 248.281 47.4062 354.679 -105.54 324.61 -89.4983 183.836 -129.429 65.8725 PRESSAVG: 42318000 -46.1732 46.5366 -54.1418 46.5366 47.4596 6.42839 -54.1418 6.42839 -3.47592 GPRESSAVG: 42318000 -45.8706 46.408 -54.4883 47.375 46.782 5.31682 -54.2429 7.06261 -4.54955 TIMING: 42318000 CPU: 35159.8, 0.00967536/step Wall: 35159.8, 0.00967536/step, 20.6461 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42318000 1877.5411 10598.6996 6935.2653 94.8683 -81468.1094 711.3105 0.0000 0.0000 24482.3038 -36768.1208 311.1243 -61250.4246 -36592.9010 311.4480 191.8217 212.9213 350286.0719 -0.7298 -1.2127 PRESSURE: 42318500 299.437 181.494 -361.546 181.494 210.901 -223.116 -361.546 -223.116 -1.90482 GPRESSURE: 42318500 376.001 191.161 -304.402 127.266 169.372 -292.129 -235.459 -145.773 117.164 PRESSAVG: 42318500 20.2977 40.9021 -26.429 40.9021 8.23248 -39.0697 -26.429 -39.0697 -10.0045 GPRESSAVG: 42318500 20.1571 42.6695 -26.7882 39.1021 8.26943 -37.6562 -27.65 -40.8175 -10.7729 TIMING: 42318500 CPU: 35164.6, 0.00954218/step Wall: 35164.6, 0.00954218/step, 20.3606 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42318500 1926.0865 10414.8465 6942.9815 83.1506 -81394.6055 669.9745 0.0000 0.0000 24469.2539 -36888.3119 310.9585 -61357.5659 -36705.7932 311.5684 169.4775 220.8455 350253.0154 6.1752 5.8845 PRESSURE: 42319000 116.27 -135.687 420.894 -135.687 -98.7155 241.271 420.894 241.271 385.538 GPRESSURE: 42319000 192.843 -37.238 319.759 -210.38 30.8515 231.029 479.516 114.106 261.908 PRESSAVG: 42319000 -51.4462 31.5342 -21.1219 31.5342 79.3672 -37.7451 -21.1219 -37.7451 12.7626 GPRESSAVG: 42319000 -51.2717 28.5425 -20.2802 32.9876 80.3911 -40.4651 -21.9746 -36.0475 11.7012 TIMING: 42319000 CPU: 35169.4, 0.0096365/step Wall: 35169.4, 0.0096365/step, 20.5605 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42319000 1903.6638 10453.0650 6895.5986 97.7726 -81417.5896 767.8133 0.0000 0.0000 24248.6061 -37051.0702 308.1544 -61299.6763 -36876.5946 311.3083 134.3641 161.8677 350649.6418 13.5612 13.6069 LDB: ============= START OF LOAD BALANCING ============== 35174.5 LDB: ============== END OF LOAD BALANCING =============== 35174.5 LDB: =============== DONE WITH MIGRATION ================ 35174.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35174.9 LDB: Largest compute 2466 load 0.042865 is 12.9% of average load 0.331894 LDB: Average compute 0.012457 is 3.8% of average load 0.331894 LDB: TIME 35174.9 LOAD: AVG 0.331894 MAX 0.358278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35174.9 LOAD: AVG 0.331894 MAX 0.358278 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35174.9 LOAD: AVG 0.331894 MAX 0.35026 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35174.9 LDB: =============== DONE WITH MIGRATION ================ 35174.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42319500 102.198 -114.268 -35.0971 -114.268 -82.5204 -94.3973 -35.0971 -94.3973 -567.751 GPRESSURE: 42319500 130.669 159.783 78.7761 -75.0167 -137.714 -78.7042 9.01922 -56.616 -544.828 PRESSAVG: 42319500 4.42616 32.1014 14.9046 32.1014 41.4791 20.5879 14.9046 20.5879 -5.28854 GPRESSAVG: 42319500 4.55127 32.922 16.2 31.6249 40.7698 21.8251 16.3762 20.6046 -4.3558 TIMING: 42319500 CPU: 35174.3, 0.00973021/step Wall: 35174.3, 0.00973021/step, 20.7591 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42319500 1889.6928 10332.2917 6886.5868 104.9809 -81435.2132 764.2416 0.0000 0.0000 24311.8294 -37145.5899 308.9579 -61457.4194 -36970.8061 310.7143 -182.6908 -183.9579 350851.3712 13.5389 13.6551 PRESSURE: 42320000 -114.588 -367.143 -40.2432 -367.143 -65.624 -304.639 -40.2432 -304.639 377.393 GPRESSURE: 42320000 -126.124 -279.191 159.113 -272.768 55.1507 -234.103 -158.571 -166.097 303.322 PRESSAVG: 42320000 13.5709 15.5264 -8.01371 15.5264 4.04644 35.3017 -8.01371 35.3017 -7.79049 GPRESSAVG: 42320000 13.5708 14.0017 -10.0393 16.3769 3.42228 34.4213 -6.90586 35.1106 -8.28659 TIMING: 42320000 CPU: 35179.1, 0.00963777/step Wall: 35179.1, 0.00963777/step, 20.5606 hours remaining, 3932.792969 MB of memory 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 1871.8879 10471.3988 6811.7698 97.1377 -81487.3046 645.8955 0.0000 0.0000 24253.4248 -37335.7900 308.2157 -61589.2149 -37153.5104 309.5405 65.7271 77.4494 350323.8191 3.2756 2.9022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42320000 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: 42320500 -267.265 424.838 -95.9951 424.838 -92.5128 168.684 -95.9951 168.684 248.926 GPRESSURE: 42320500 -186.901 463.759 71.3192 240.276 -140.788 77.2421 -83.4444 149.019 322.83 PRESSAVG: 42320500 24.7968 24.2682 22.0102 24.2682 -31.7092 15.047 22.0102 15.047 3.96149 GPRESSAVG: 42320500 23.4332 24.0498 21.3248 21.4502 -30.6937 16.1367 21.491 14.361 3.36184 TIMING: 42320500 CPU: 35183.9, 0.00961048/step Wall: 35183.9, 0.00961048/step, 20.501 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42320500 1893.8651 10439.2603 6842.2419 94.2980 -81770.3109 902.7411 0.0000 0.0000 24260.2874 -37337.6170 308.3029 -61597.9044 -37151.7891 308.6832 -36.9504 -1.6199 351266.1911 -0.9836 -1.2995 LDB: ============= START OF LOAD BALANCING ============== 35190 LDB: ============== END OF LOAD BALANCING =============== 35190 LDB: =============== DONE WITH MIGRATION ================ 35190 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35190.4 LDB: Largest compute 95 load 0.042221 is 12.7% of average load 0.331246 LDB: Average compute 0.012458 is 3.8% of average load 0.331246 LDB: TIME 35190.4 LOAD: AVG 0.331246 MAX 0.373609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35190.4 LOAD: AVG 0.331246 MAX 0.373609 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35190.4 LOAD: AVG 0.331246 MAX 0.350396 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35190.4 LDB: =============== DONE WITH MIGRATION ================ 35190.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42321000 465.676 256.503 20.1632 256.503 -39.5578 0.509004 20.1632 0.509004 -506.194 GPRESSURE: 42321000 276.265 161.481 24.5579 255.862 112.404 58.4962 -17.8761 57.2349 -357.982 PRESSAVG: 42321000 19.3898 79.128 6.69691 79.128 15.3406 51.8221 6.69691 51.8221 -11.262 GPRESSAVG: 42321000 20.9545 78.967 6.5228 81.75 12.0467 51.677 7.37913 52.4216 -9.30885 TIMING: 42321000 CPU: 35188.8, 0.00969189/step Wall: 35188.8, 0.00969189/step, 20.6733 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42321000 1922.0444 10218.7527 6857.6070 96.8907 -81391.8340 570.3226 0.0000 0.0000 24431.6336 -37294.5830 310.4804 -61726.2166 -37111.3208 309.1286 -26.6918 10.2290 350317.2288 7.8228 7.8974 PRESSURE: 42321500 271.73 68.2173 -194.949 68.2173 -108.847 -264.021 -194.949 -264.021 -2.7479 GPRESSURE: 42321500 293.847 -104.086 -308.179 222.065 -78.5215 -304.82 -120.403 -355.771 -16.3467 PRESSAVG: 42321500 34.3393 32.1398 -47.3632 32.1398 4.48572 5.73996 -47.3632 5.73996 24.0147 GPRESSAVG: 42321500 32.5508 31.1447 -47.0841 31.5373 4.82879 4.60661 -48.2351 4.26149 23.746 TIMING: 42321500 CPU: 35193.6, 0.00962809/step Wall: 35193.6, 0.00962809/step, 20.5359 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42321500 1922.1293 10347.5825 6873.2235 89.8064 -81726.6647 851.9546 0.0000 0.0000 24483.9125 -37158.0558 311.1447 -61641.9683 -36990.1287 309.4408 53.3783 66.3263 350282.4688 20.9466 20.3752 PRESSURE: 42322000 448.327 -419.233 -171.603 -419.233 146.96 -18.9966 -171.603 -18.9966 153.601 GPRESSURE: 42322000 390.693 -132.059 -97.8554 -427.507 114.457 -108.031 -233.576 -35.659 327.889 PRESSAVG: 42322000 -56.7319 40.8952 -28.521 40.8952 37.1765 -49.0172 -28.521 -49.0172 9.16926 GPRESSAVG: 42322000 -57.3332 42.2504 -26.942 41.9089 36.2033 -50.3656 -28.4937 -46.8885 10.5704 TIMING: 42322000 CPU: 35198.4, 0.0096681/step Wall: 35198.4, 0.0096681/step, 20.6199 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42322000 1907.7724 10506.0022 6886.8299 91.8687 -81729.2929 978.0898 0.0000 0.0000 24323.9875 -37034.7425 309.1124 -61358.7300 -36864.1444 310.2687 249.6294 277.6798 351461.6000 -3.4621 -3.5198 PRESSURE: 42322500 -112.242 -79.8681 -43.1018 -79.8681 388.589 104.112 -43.1018 104.112 -330.31 GPRESSURE: 42322500 -53.3219 -100.497 -176.736 2.82409 369.397 159.818 -349.519 79.6962 -360.078 PRESSAVG: 42322500 -80.8786 24.9168 -31.9674 24.9168 47.8549 28.8115 -31.9674 28.8115 -3.31842 GPRESSAVG: 42322500 -81.1204 24.4033 -33.3244 24.5218 49.4564 26.3971 -30.8565 29.48 -4.19134 TIMING: 42322500 CPU: 35203.2, 0.00963998/step Wall: 35203.2, 0.00963998/step, 20.5586 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42322500 1868.5650 10446.9195 6839.6723 89.6002 -81594.8973 640.0670 0.0000 0.0000 24443.9775 -37266.0957 310.6372 -61710.0732 -37094.0610 309.4564 -17.9873 -14.6674 351521.6029 -12.1140 -11.9518 LDB: ============= START OF LOAD BALANCING ============== 35205.4 LDB: ============== END OF LOAD BALANCING =============== 35205.4 LDB: =============== DONE WITH MIGRATION ================ 35205.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35205.8 LDB: Largest compute 2463 load 0.041553 is 12.6% of average load 0.329239 LDB: Average compute 0.012416 is 3.8% of average load 0.329239 LDB: TIME 35205.8 LOAD: AVG 0.329239 MAX 0.359751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35205.8 LOAD: AVG 0.329239 MAX 0.359751 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35205.8 LOAD: AVG 0.329239 MAX 0.348391 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35205.8 LDB: =============== DONE WITH MIGRATION ================ 35205.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42323000 28.3598 304.044 -252.85 304.044 -33.491 379.342 -252.85 379.342 197.116 GPRESSURE: 42323000 62.0674 84.3062 -257.146 311.669 146.876 330.785 -55.0299 407.929 57.0707 PRESSAVG: 42323000 35.6465 49.2505 0.0855264 49.2505 -49.0838 22.8007 0.0855264 22.8007 0.940201 GPRESSAVG: 42323000 35.3668 49.726 0.255342 49.6181 -49.5689 24.4496 -0.366341 21.8208 0.0900205 TIMING: 42323000 CPU: 35208.1, 0.00971656/step Wall: 35208.1, 0.00971656/step, 20.7206 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42323000 1975.6816 10554.6907 6900.9292 84.5453 -81814.7299 788.8631 0.0000 0.0000 24347.7647 -37162.2553 309.4146 -61510.0201 -36991.9516 310.4094 63.9949 88.6713 350739.3184 -4.1657 -4.7040 PRESSURE: 42323500 -108.36 -218.339 127.877 -218.339 176.237 -569.913 127.877 -569.913 -12.7912 GPRESSURE: 42323500 -84.5502 -129.278 200.079 -314.012 163.94 -375.057 -37.5889 -578.761 49.1224 PRESSAVG: 42323500 -22.9098 -6.28356 -24.9113 -6.28356 24.7826 34.9318 -24.9113 34.9318 4.74339 GPRESSAVG: 42323500 -24.1127 -4.14388 -24.6288 -6.07603 25.4218 34.6847 -23.5063 34.9236 4.02029 TIMING: 42323500 CPU: 35212.9, 0.0096575/step Wall: 35212.9, 0.0096575/step, 20.5933 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42323500 1898.8473 10365.9949 6876.7122 85.5427 -81697.1854 880.8915 0.0000 0.0000 24423.5721 -37165.6246 310.3779 -61589.1968 -36984.7124 309.1954 18.3621 42.8374 351455.2983 2.2054 1.7765 PRESSURE: 42324000 -108.512 349.424 25.3775 349.424 750.331 166.981 25.3775 166.981 -49.245 GPRESSURE: 42324000 -98.7294 327.893 -119.768 419.906 685.641 -23.3457 105.239 150.53 59.8611 PRESSAVG: 42324000 5.80683 26.2424 14.5943 26.2424 15.8412 -14.1881 14.5943 -14.1881 -12.7109 GPRESSAVG: 42324000 5.05069 25.1788 13.5947 26.5283 16.06 -14.0494 13.3348 -17.8457 -11.8506 TIMING: 42324000 CPU: 35217.7, 0.00955423/step Wall: 35217.7, 0.00955423/step, 20.3717 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42324000 1897.6280 10468.4597 6886.2119 83.7527 -81602.9424 730.5234 0.0000 0.0000 24225.1979 -37311.1689 307.8570 -61536.3668 -37144.5177 309.6596 197.5247 215.5909 350447.4253 2.9790 3.0867 LDB: ============= START OF LOAD BALANCING ============== 35220.9 LDB: ============== END OF LOAD BALANCING =============== 35220.9 LDB: =============== DONE WITH MIGRATION ================ 35220.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35221.3 LDB: Largest compute 2466 load 0.043308 is 13.1% of average load 0.330953 LDB: Average compute 0.012473 is 3.8% of average load 0.330953 LDB: TIME 35221.3 LOAD: AVG 0.330953 MAX 0.362732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35221.3 LOAD: AVG 0.330953 MAX 0.362732 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35221.3 LOAD: AVG 0.330953 MAX 0.350018 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35221.3 LDB: =============== DONE WITH MIGRATION ================ 35221.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42324500 -562.101 -367.131 4.59698 -367.131 -182.681 47.3038 4.59698 47.3038 -310.788 GPRESSURE: 42324500 -426.791 -298.199 -47.8052 -289.941 -225.28 40.5602 177.894 64.4673 -333.37 PRESSAVG: 42324500 -50.1445 -3.18586 -10.2666 -3.18586 28.8592 -4.48729 -10.2666 -4.48729 6.44638 GPRESSAVG: 42324500 -49.3902 -2.34749 -9.92189 -4.4754 28.7192 -5.78717 -9.41545 -2.32902 5.82052 TIMING: 42324500 CPU: 35222.6, 0.00972487/step Wall: 35222.6, 0.00972487/step, 20.7342 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42324500 1886.8107 10491.8325 6849.0394 92.5427 -81557.5091 655.3986 0.0000 0.0000 24343.3995 -37238.4857 309.3591 -61581.8852 -37051.6954 310.2999 -351.8566 -328.4804 351414.1749 -4.9463 -4.9502 PRESSURE: 42325000 -397.907 17.5816 -197.346 17.5816 313.515 50.585 -197.346 50.585 254.255 GPRESSURE: 42325000 -232.747 138.195 -105.237 -57.0108 256.001 52.35 -383.723 -93.7589 164.81 PRESSAVG: 42325000 38.8172 62.8818 -5.63795 62.8818 -63.0387 -9.0486 -5.63795 -9.0486 5.88835 GPRESSAVG: 42325000 40.3039 62.2553 -7.16853 63.1872 -62.7988 -9.20425 -8.10834 -7.62331 3.94623 TIMING: 42325000 CPU: 35227.4, 0.00965829/step Wall: 35227.4, 0.00965829/step, 20.5909 hours remaining, 3932.792969 MB of memory 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 1950.6289 10360.0913 6886.3961 78.6856 -81519.1775 496.9596 0.0000 0.0000 24373.8115 -37372.6045 309.7456 -61746.4160 -37189.1172 309.5562 56.6211 62.6878 349563.9052 -6.1110 -6.1829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42325000 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: 42325500 389.115 -206.87 -445.586 -206.87 -154.233 27.7341 -445.586 27.7341 -337.209 GPRESSURE: 42325500 413.634 -283.491 -365.24 -214.868 -112.602 -95.1803 -464.182 33.8168 -333.754 PRESSAVG: 42325500 -31.8728 8.57752 -47.0682 8.57752 24.6408 27.7904 -47.0682 27.7904 -20.6755 GPRESSAVG: 42325500 -34.0824 8.40482 -46.8771 7.13483 24.3427 27.1139 -47.0683 27.518 -18.7943 TIMING: 42325500 CPU: 35232.2, 0.00968787/step Wall: 35232.2, 0.00968787/step, 20.6527 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42325500 1881.8634 10406.5840 6888.6362 95.1949 -81535.4253 682.9234 0.0000 0.0000 24269.6471 -37310.5763 308.4218 -61580.2234 -37124.7189 309.9077 -34.1092 -10.9072 350694.8556 -9.3025 -9.5113 LDB: ============= START OF LOAD BALANCING ============== 35236.4 LDB: ============== END OF LOAD BALANCING =============== 35236.4 LDB: =============== DONE WITH MIGRATION ================ 35236.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35236.8 LDB: Largest compute 2514 load 0.041417 is 12.6% of average load 0.329971 LDB: Average compute 0.012448 is 3.8% of average load 0.329971 LDB: TIME 35236.8 LOAD: AVG 0.329971 MAX 0.366654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35236.8 LOAD: AVG 0.329971 MAX 0.366654 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35236.8 LOAD: AVG 0.329971 MAX 0.349607 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35236.8 LDB: =============== DONE WITH MIGRATION ================ 35236.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42326000 -167.643 203.618 -228.879 203.618 -301.586 26.5513 -228.879 26.5513 -183.848 GPRESSURE: 42326000 -166.632 92.6795 -209.048 97.2014 -147.861 3.94127 -144.563 -69.6684 -262.902 PRESSAVG: 42326000 -34.2629 -24.6047 -17.3818 -24.6047 57.1906 13.2718 -17.3818 13.2718 32.7441 GPRESSAVG: 42326000 -33.5031 -25.6543 -17.3969 -25.0602 56.7163 13.6412 -18.3557 13.0306 32.9156 TIMING: 42326000 CPU: 35237.1, 0.00968404/step Wall: 35237.1, 0.00968404/step, 20.6431 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42326000 1891.5601 10421.6543 6897.6382 90.3888 -81674.2971 780.1328 0.0000 0.0000 24328.0896 -37264.8333 309.1645 -61592.9229 -37081.4558 309.4084 -217.6922 -192.4651 350664.8333 18.5573 18.7096 PRESSURE: 42326500 91.7903 -257.179 -52.3342 -257.179 157.663 -13.9414 -52.3342 -13.9414 174.102 GPRESSURE: 42326500 47.2158 -278.158 -37.475 -235.999 292.993 20.2452 -111.424 -197.129 113.869 PRESSAVG: 42326500 13.5306 -1.17674 13.624 -1.17674 17.1653 44.9768 13.624 44.9768 20.5727 GPRESSAVG: 42326500 13.8707 -2.56179 13.4553 0.290189 16.0637 46.0941 13.7224 46.4275 19.7008 TIMING: 42326500 CPU: 35241.9, 0.00958734/step Wall: 35241.9, 0.00958734/step, 20.4357 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42326500 1896.2487 10478.0251 6901.8968 90.4524 -81620.2403 768.6037 0.0000 0.0000 24270.8257 -37214.1879 308.4368 -61485.0136 -37039.9203 309.9839 141.1852 151.3593 351584.5675 17.0895 16.5451 PRESSURE: 42327000 -54.7291 -149.996 -638.158 -149.996 391.941 -310.992 -638.158 -310.992 -112.246 GPRESSURE: 42327000 -135.352 -324.59 -661.278 24.1398 486.273 -252.667 -419.457 -534.183 -54.1908 PRESSAVG: 42327000 -23.1709 -15.84 -21.9351 -15.84 13.5376 25.4341 -21.9351 25.4341 -8.13331 GPRESSAVG: 42327000 -24.9934 -15.9856 -19.6651 -17.5446 14.7977 23.5934 -21.9904 24.7502 -9.67883 TIMING: 42327000 CPU: 35246.7, 0.00967604/step Wall: 35246.7, 0.00967604/step, 20.6234 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42327000 1922.3858 10367.0070 6846.0725 91.0274 -81529.6290 701.5852 0.0000 0.0000 24215.3515 -37386.1996 307.7318 -61601.5511 -37211.1721 308.7928 74.9888 98.9103 351117.9553 -5.9222 -6.6249 LDB: ============= START OF LOAD BALANCING ============== 35251.8 LDB: ============== END OF LOAD BALANCING =============== 35251.8 LDB: =============== DONE WITH MIGRATION ================ 35251.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35252.2 LDB: Largest compute 107 load 0.042322 is 12.8% of average load 0.329972 LDB: Average compute 0.012433 is 3.8% of average load 0.329972 LDB: TIME 35252.2 LOAD: AVG 0.329972 MAX 0.358634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35252.2 LOAD: AVG 0.329972 MAX 0.358634 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35252.2 LOAD: AVG 0.329972 MAX 0.349403 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35252.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35252.2 PRESSURE: 42327500 -114.34 -349.35 -10.0329 -349.35 242.193 115.716 -10.0329 115.716 -1086.55 GPRESSURE: 42327500 -113.357 -356.432 -264.514 -311.421 282.753 175.113 -95.7269 187.391 -998.047 PRESSAVG: 42327500 81.3247 -47.0179 -66.5981 -47.0179 -14.2345 -50.6758 -66.5981 -50.6758 8.55191 GPRESSAVG: 42327500 81.8209 -46.967 -67.3166 -47.3795 -14.3117 -47.7845 -66.4246 -52.1789 7.93736 TIMING: 42327500 CPU: 35251.6, 0.00969885/step Wall: 35251.6, 0.00969885/step, 20.6707 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42327500 1910.9098 10401.1056 6969.9913 88.9992 -81763.4121 849.2888 0.0000 0.0000 24424.6363 -37118.4810 310.3915 -61543.1173 -36947.2300 309.9043 -319.5662 -276.2169 351135.2284 25.2140 25.1488 PRESSURE: 42328000 -168.703 -235.963 115.394 -235.963 -650.756 -82.6166 115.394 -82.6166 -398.963 GPRESSURE: 42328000 -92.4941 -110.999 127.596 -234.716 -646.935 -122.935 166.014 74.786 -483.159 PRESSAVG: 42328000 45.4247 0.798687 -49.195 0.798687 -52.3712 55.7181 -49.195 55.7181 4.29343 GPRESSAVG: 42328000 45.3433 0.169692 -47.615 1.14372 -51.6956 55.4239 -50.7597 54.7218 5.42081 TIMING: 42328000 CPU: 35256.4, 0.00961451/step Wall: 35256.4, 0.00961451/step, 20.4896 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42328000 1920.6076 10420.3130 6919.1572 88.3719 -81419.1835 634.3094 0.0000 0.0000 24004.6433 -37431.7812 305.0541 -61436.4245 -37272.3021 309.5287 -406.1405 -407.5292 351397.1832 -0.8844 -0.3105 PRESSURE: 42328500 364.837 170.435 9.85261 170.435 776.352 101.174 9.85261 101.174 -2.7833 GPRESSURE: 42328500 430.486 263.825 192.881 -4.87202 711.425 19.9721 113.516 174.535 -34.886 PRESSAVG: 42328500 57.1047 29.6636 20.0754 29.6636 19.4174 37.0186 20.0754 37.0186 14.9954 GPRESSAVG: 42328500 56.2976 31.2992 18.5673 31.0325 20.1202 38.0744 21.9543 38.1644 13.7993 TIMING: 42328500 CPU: 35261.1, 0.00956696/step Wall: 35261.1, 0.00956696/step, 20.3869 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42328500 1835.4593 10420.4033 6907.0182 101.7528 -82074.6789 1039.0534 0.0000 0.0000 24142.5381 -37628.4536 306.8065 -61770.9917 -37450.5947 308.1648 379.4683 369.0081 349564.2689 30.5058 30.0723 LDB: ============= START OF LOAD BALANCING ============== 35267.2 LDB: ============== END OF LOAD BALANCING =============== 35267.2 LDB: =============== DONE WITH MIGRATION ================ 35267.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35267.6 LDB: Largest compute 2466 load 0.042360 is 12.9% of average load 0.328373 LDB: Average compute 0.012459 is 3.8% of average load 0.328373 LDB: TIME 35267.6 LOAD: AVG 0.328373 MAX 0.353394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35267.6 LOAD: AVG 0.328373 MAX 0.353394 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35267.6 LOAD: AVG 0.328373 MAX 0.347275 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35267.6 LDB: =============== DONE WITH MIGRATION ================ 35267.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42329000 -201.691 147.626 36.4196 147.626 83.6908 -326.848 36.4196 -326.848 144.305 GPRESSURE: 42329000 -89.4194 292.752 119.292 108.51 98.4592 -265.531 -52.6057 -247.578 59.067 PRESSAVG: 42329000 50.7215 12.3708 51.6529 12.3708 -45.8582 12.3734 51.6529 12.3734 -31.3521 GPRESSAVG: 42329000 50.6966 11.6363 50.4193 13.7542 -47.5229 13.8562 51.6017 13.9196 -31.7929 TIMING: 42329000 CPU: 35266, 0.00962193/step Wall: 35266, 0.00962193/step, 20.5027 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42329000 1917.5350 10346.0405 6906.6640 99.2142 -81658.1256 684.8324 0.0000 0.0000 24292.7913 -37411.0483 308.7160 -61703.8396 -37231.1385 307.8701 8.7683 22.7023 349992.3234 -8.8296 -9.5397 PRESSURE: 42329500 -236.152 426.299 133.196 426.299 -446.244 73.7104 133.196 73.7104 -411.235 GPRESSURE: 42329500 -136.976 306.567 83.1119 226.263 -345.875 65.7 238.649 98.6654 -541.079 PRESSAVG: 42329500 -11.2005 59.6734 -50.9628 59.6734 18.2955 -7.85087 -50.9628 -7.85087 9.89811 GPRESSAVG: 42329500 -13.5506 61.4238 -51.0638 58.1998 18.5344 -8.23825 -51.8901 -8.50611 9.5174 TIMING: 42329500 CPU: 35270.8, 0.00962853/step Wall: 35270.8, 0.00962853/step, 20.5155 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42329500 1944.2864 10502.9879 6916.4557 92.0894 -81636.2894 735.7768 0.0000 0.0000 24460.8831 -36983.8102 310.8521 -61444.6933 -36798.2652 310.1274 -364.5440 -341.3102 352592.2383 5.6644 4.8338 PRESSURE: 42330000 -628.628 32.0784 131.101 32.0784 466.952 -316.987 131.101 -316.987 -326.066 GPRESSURE: 42330000 -523.025 -228.21 160.546 -75.6456 497.047 -295.372 3.89279 -334.813 -427.529 PRESSAVG: 42330000 12.8845 7.9877 8.79055 7.9877 -12.8953 -3.37309 8.79055 -3.37309 -0.79428 GPRESSAVG: 42330000 11.4822 6.82418 10.0024 9.2926 -11.9907 -4.01728 9.96495 -6.50884 -1.98761 TIMING: 42330000 CPU: 35275.6, 0.00962715/step Wall: 35275.6, 0.00962715/step, 20.5112 hours remaining, 3932.792969 MB of memory 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 1913.3232 10408.4994 6866.7020 90.9973 -81694.0976 657.7015 0.0000 0.0000 24477.4065 -37279.4677 311.0621 -61756.8742 -37102.0257 309.3742 -162.5807 -151.1687 351163.5740 -0.2684 -0.8321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42330000 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: 42330500 32.6532 -26.4512 -491.345 -26.4512 -441.982 -90.5137 -491.345 -90.5137 492.363 GPRESSURE: 42330500 -24.544 -38.5749 -345.986 46.0921 -420.485 16.5332 -656.514 -42.9168 578.895 PRESSAVG: 42330500 1.76893 35.7421 9.23094 35.7421 -19.9432 20.8183 9.23094 20.8183 -8.84268 GPRESSAVG: 42330500 2.69941 34.4571 8.09407 35.2864 -21.9062 22.3547 10.4197 20.9661 -8.93475 TIMING: 42330500 CPU: 35280.4, 0.00954186/step Wall: 35280.4, 0.00954186/step, 20.3281 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42330500 1871.3861 10491.2746 6917.6703 76.7310 -81616.4427 693.7708 0.0000 0.0000 24430.5773 -37135.0325 310.4670 -61565.6098 -36963.4901 309.3447 27.6781 44.6222 350992.7452 -9.0057 -9.3805 LDB: ============= START OF LOAD BALANCING ============== 35282.5 LDB: ============== END OF LOAD BALANCING =============== 35282.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35282.5 LDB: ============= START OF LOAD BALANCING ============== 35282.9 LDB: Largest compute 95 load 0.040203 is 12.2% of average load 0.328553 LDB: Average compute 0.012402 is 3.8% of average load 0.328553 LDB: TIME 35282.9 LOAD: AVG 0.328553 MAX 0.357561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35282.9 LOAD: AVG 0.328553 MAX 0.357561 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35282.9 LOAD: AVG 0.328553 MAX 0.347715 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35282.9 LDB: =============== DONE WITH MIGRATION ================ 35282.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42331000 -203.396 267.495 -71.2434 267.495 187.396 -48.1721 -71.2434 -48.1721 -376.194 GPRESSURE: 42331000 -83.6617 241.222 3.55445 312.028 65.9419 -100.95 -25.1129 187.488 -304.538 PRESSAVG: 42331000 -0.416214 -2.01661 -8.78955 -2.01661 15.0463 11.3887 -8.78955 11.3887 -13.1397 GPRESSAVG: 42331000 -3.47554 -0.68983 -9.84046 -4.34214 15.3994 9.28834 -9.73956 12.7198 -11.4203 TIMING: 42331000 CPU: 35285.2, 0.00962088/step Wall: 35285.2, 0.00962088/step, 20.4951 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42331000 1865.4521 10486.9261 6942.1224 77.9502 -81556.9889 744.0546 0.0000 0.0000 24554.0732 -36886.4104 312.0364 -61440.4836 -36709.4812 310.5589 -130.7312 -107.4192 350724.2031 0.4968 0.1679 PRESSURE: 42331500 -36.5004 -237.093 108.819 -237.093 -508.257 53.0932 108.819 53.0932 -727.298 GPRESSURE: 42331500 -122.103 -247.364 126.312 -140.23 -491.499 151.029 -68.4813 58.0568 -553.936 PRESSAVG: 42331500 -12.508 22.9844 32.0309 22.9844 25.5197 -33.6487 32.0309 -33.6487 -9.52167 GPRESSAVG: 42331500 -12.1941 21.8213 33.3248 23.7625 26.5279 -36.711 33.9113 -33.2464 -11.633 TIMING: 42331500 CPU: 35290, 0.00967332/step Wall: 35290, 0.00967332/step, 20.6055 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42331500 1907.3057 10440.9698 6904.7573 87.1717 -81445.6373 543.0309 0.0000 0.0000 24481.4707 -37080.9312 311.1137 -61562.4019 -36903.3696 310.5687 -424.0185 -389.1790 351760.1009 1.1633 0.9003 PRESSURE: 42332000 -334.617 265.552 35.4701 265.552 82.0153 39.7016 35.4701 39.7016 -67.1391 GPRESSURE: 42332000 -207.491 149.533 42.3307 113.633 6.98212 239.964 -7.19389 91.6626 14.7681 PRESSAVG: 42332000 17.5469 39.3251 25.2525 39.3251 -1.48634 27.307 25.2525 27.307 6.07264 GPRESSAVG: 42332000 17.9138 38.9498 24.5855 40.8152 -1.05383 27.6918 26.375 28.8322 7.82351 TIMING: 42332000 CPU: 35294.8, 0.00956517/step Wall: 35294.8, 0.00956517/step, 20.3738 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42332000 1901.6985 10466.7782 6885.6766 95.7061 -81504.7383 719.4187 0.0000 0.0000 24237.7292 -37197.7311 308.0162 -61435.4602 -37024.3899 310.4344 -106.5803 -61.9135 352089.1717 7.3777 8.2278 LDB: ============= START OF LOAD BALANCING ============== 35297.9 LDB: ============== END OF LOAD BALANCING =============== 35297.9 LDB: =============== DONE WITH MIGRATION ================ 35297.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35298.3 LDB: Largest compute 2562 load 0.041767 is 12.6% of average load 0.330734 LDB: Average compute 0.012450 is 3.8% of average load 0.330734 LDB: TIME 35298.3 LOAD: AVG 0.330734 MAX 0.355065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35298.3 LOAD: AVG 0.330734 MAX 0.355065 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35298.3 LOAD: AVG 0.330734 MAX 0.350328 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35298.3 LDB: =============== DONE WITH MIGRATION ================ 35298.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42332500 -132.628 -88.1578 -125.518 -88.1578 390.164 -336.365 -125.518 -336.365 -363.414 GPRESSURE: 42332500 39.8019 -141.659 -114.746 -63.8037 221.476 -454.249 -260.476 -464.978 -322.484 PRESSAVG: 42332500 20.0288 -17.6605 -17.1101 -17.6605 -56.1352 21.7827 -17.1101 21.7827 9.74369 GPRESSAVG: 42332500 19.7366 -16.1808 -15.8031 -15.2198 -57.0693 21.6881 -20.2957 20.9488 8.62744 TIMING: 42332500 CPU: 35299.6, 0.00962181/step Wall: 35299.6, 0.00962181/step, 20.4931 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42332500 1917.3153 10414.3007 6897.6162 93.4881 -81763.3670 911.3009 0.0000 0.0000 24265.3569 -37263.9888 308.3673 -61529.3457 -37090.2130 309.3660 -35.2927 -20.4023 351771.3061 -8.7876 -9.5684 PRESSURE: 42333000 261.668 441.665 -128.832 441.665 -411.947 135.09 -128.832 135.09 845.698 GPRESSURE: 42333000 340.504 445.016 -116.548 554.117 -346.132 166.079 -47.5421 191.66 815.873 PRESSAVG: 42333000 21.1354 19.6777 -9.56843 19.6777 -38.4237 13.3633 -9.56843 13.3633 4.77453 GPRESSAVG: 42333000 19.799 19.748 -8.9007 19.8101 -37.7561 13.8306 -6.85338 12.9238 4.30327 TIMING: 42333000 CPU: 35304.4, 0.00965292/step Wall: 35304.4, 0.00965292/step, 20.558 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42333000 1899.7265 10395.2977 6866.1973 82.1946 -81657.4196 685.1530 0.0000 0.0000 24346.9811 -37381.8694 309.4046 -61728.8505 -37203.4684 308.3142 231.8062 270.0816 350778.7229 -4.1713 -4.5513 PRESSURE: 42333500 776.199 263.796 48.4048 263.796 177.969 -88.6234 48.4048 -88.6234 22.9217 GPRESSURE: 42333500 806.27 321.786 -47.4971 219.227 172.767 -91.4579 -10.5631 -70.1456 39.7015 PRESSAVG: 42333500 73.7513 49.6755 -83.0839 49.6755 -93.415 28.4127 -83.0839 28.4127 28.2543 GPRESSAVG: 42333500 72.8156 50.3897 -83.0175 48.9616 -94.3604 28.2451 -86.6592 30.6837 27.8975 TIMING: 42333500 CPU: 35309.2, 0.00948517/step Wall: 35309.2, 0.00948517/step, 20.1995 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42333500 1886.9705 10407.9593 6863.7288 94.4282 -81763.3665 952.1215 0.0000 0.0000 24310.0870 -37248.0712 308.9357 -61558.1582 -37072.3977 308.3629 325.6964 339.5796 351171.6448 2.8635 2.1176 LDB: ============= START OF LOAD BALANCING ============== 35313.3 LDB: ============== END OF LOAD BALANCING =============== 35313.3 LDB: =============== DONE WITH MIGRATION ================ 35313.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35313.6 LDB: Largest compute 2463 load 0.042513 is 12.9% of average load 0.328987 LDB: Average compute 0.012389 is 3.8% of average load 0.328987 LDB: TIME 35313.7 LOAD: AVG 0.328987 MAX 0.359927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35313.7 LOAD: AVG 0.328987 MAX 0.359927 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35313.7 LOAD: AVG 0.328987 MAX 0.347604 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35313.7 LDB: =============== DONE WITH MIGRATION ================ 35313.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42334000 606.391 132.302 290.374 132.302 558.13 -169.688 290.374 -169.688 -81.9335 GPRESSURE: 42334000 541.037 72.9015 267.687 188.271 637.208 -200.722 271.333 -103.341 23.6189 PRESSAVG: 42334000 44.7338 37.8696 -7.81515 37.8696 -80.5931 39.5216 -7.81515 39.5216 -4.35869 GPRESSAVG: 42334000 44.8322 36.6997 -8.77194 38.8045 -80.5674 39.7562 -4.26798 39.9924 -4.96206 TIMING: 42334000 CPU: 35314, 0.00961491/step Wall: 35314, 0.00961491/step, 20.4744 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42334000 1883.3478 10521.6662 6877.6067 88.2132 -81559.6837 860.7505 0.0000 0.0000 24565.1412 -36762.9581 312.1770 -61328.0993 -36576.2731 310.0384 360.8625 400.6213 349721.4927 -13.4060 -13.5657 PRESSURE: 42334500 683.292 26.1978 400.507 26.1978 162.906 -299.816 400.507 -299.816 -233.808 GPRESSURE: 42334500 615.677 138.241 333.162 -49.0607 221.239 -152.31 376.685 -306.645 -168.022 PRESSAVG: 42334500 10.8275 -5.27047 8.19176 -5.27047 -66.594 -38.4458 8.19176 -38.4458 27.9784 GPRESSAVG: 42334500 10.6608 -5.1034 8.24515 -4.75065 -66.7928 -36.3003 7.24331 -38.874 27.2826 TIMING: 42334500 CPU: 35318.8, 0.00962038/step Wall: 35318.8, 0.00962038/step, 20.4847 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42334500 1910.7922 10502.5990 6891.2442 99.4397 -81688.5987 915.2624 0.0000 0.0000 24377.3072 -36991.9540 309.7900 -61369.2613 -36824.6961 311.4673 204.1300 222.9644 351791.3675 -9.2627 -9.6164 PRESSURE: 42335000 142.496 238.549 22.4034 238.549 -368.094 -40.3194 22.4034 -40.3194 -483.706 GPRESSURE: 42335000 263.856 386.755 -0.682369 143.985 -352.96 -20.3485 94.067 -34.6073 -581.947 PRESSAVG: 42335000 13.1915 46.3165 -22.7436 46.3165 34.8555 32.7151 -22.7436 32.7151 12.9059 GPRESSAVG: 42335000 15.1295 45.3309 -21.857 47.3433 34.7707 33.0267 -21.5802 31.5108 12.066 TIMING: 42335000 CPU: 35323.6, 0.00959939/step Wall: 35323.6, 0.00959939/step, 20.4387 hours remaining, 3932.792969 MB of memory 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 1865.1079 10435.0129 6899.6467 85.2305 -81703.8038 732.5473 0.0000 0.0000 24512.6719 -37173.5867 311.5102 -61686.2586 -36986.0207 310.2128 -236.4348 -223.6835 350504.2339 20.3176 20.6554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42335000 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 LDB: ============= START OF LOAD BALANCING ============== 35328.7 LDB: ============== END OF LOAD BALANCING =============== 35328.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35328.7 LDB: ============= START OF LOAD BALANCING ============== 35329.1 LDB: Largest compute 2463 load 0.043400 is 13.1% of average load 0.330516 LDB: Average compute 0.012469 is 3.8% of average load 0.330516 LDB: TIME 35329.1 LOAD: AVG 0.330516 MAX 0.359205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35329.1 LOAD: AVG 0.330516 MAX 0.359205 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35329.1 LOAD: AVG 0.330516 MAX 0.350134 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35329.1 LDB: =============== DONE WITH MIGRATION ================ 35329.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42335500 -99.8746 382.827 -93.9038 382.827 -298.483 105.008 -93.9038 105.008 -67.5006 GPRESSURE: 42335500 -182.121 322.087 -37.5535 333.274 -94.6817 318.169 -88.3575 68.3739 -128.753 PRESSAVG: 42335500 25.1243 36.1506 -34.8362 36.1506 -15.9953 -33.6824 -34.8362 -33.6824 18.2774 GPRESSAVG: 42335500 25.1547 36.5756 -34.451 34.2042 -15.2188 -33.839 -35.4594 -32.4832 18.7292 TIMING: 42335500 CPU: 35328.4, 0.00969627/step Wall: 35328.4, 0.00969627/step, 20.6436 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42335500 1881.6822 10396.4806 6887.5170 102.0022 -81530.9142 590.4313 0.0000 0.0000 24443.8870 -37228.9139 310.6361 -61672.8009 -37043.1111 309.3309 -155.2861 -135.1849 351032.4596 9.1355 9.5550 PRESSURE: 42336000 -91.9699 -303.388 -208.252 -303.388 14.8445 395.035 -208.252 395.035 -385.713 GPRESSURE: 42336000 -126.3 -182.841 -93.5436 -360.954 10.2859 10.2332 -262.675 361.83 -277.047 PRESSAVG: 42336000 13.9807 17.4696 -20.7027 17.4696 -36.9691 -42.7679 -20.7027 -42.7679 12.0351 GPRESSAVG: 42336000 11.351 18.6359 -18.7022 17.5278 -37.3287 -44.3079 -21.0976 -43.0965 12.4615 TIMING: 42336000 CPU: 35333.2, 0.00962608/step Wall: 35333.2, 0.00962608/step, 20.4929 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42336000 1974.9166 10435.3228 6906.1906 93.9642 -81259.8984 526.9853 0.0000 0.0000 24221.1265 -37101.3925 307.8052 -61322.5190 -36928.6119 310.4702 -154.2795 -131.0201 351337.1410 -3.6511 -4.5054 PRESSURE: 42336500 -38.2775 93.8033 -36.0866 93.8033 -472.261 44.9014 -36.0866 44.9014 299.558 GPRESSURE: 42336500 -121.897 7.98801 -37.961 -34.6559 -351.511 105.649 70.3235 -119.183 328.441 PRESSAVG: 42336500 -6.21144 18.0328 -20.7698 18.0328 11.5401 -37.1726 -20.7698 -37.1726 1.99616 GPRESSAVG: 42336500 -5.91595 15.1183 -19.7083 18.274 10.9408 -36.5504 -19.3528 -38.7177 1.12636 TIMING: 42336500 CPU: 35338, 0.00957497/step Wall: 35338, 0.00957497/step, 20.3827 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42336500 1881.9100 10398.4205 6905.6580 95.7505 -81683.9187 733.4110 0.0000 0.0000 24323.9878 -37344.7809 309.1124 -61668.7687 -37175.7073 309.4565 -70.3269 -48.3225 350092.1340 2.4416 2.0504 LDB: ============= START OF LOAD BALANCING ============== 35344 LDB: ============== END OF LOAD BALANCING =============== 35344 LDB: =============== DONE WITH MIGRATION ================ 35344.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35344.4 LDB: Largest compute 2561 load 0.041988 is 12.8% of average load 0.328385 LDB: Average compute 0.012410 is 3.8% of average load 0.328385 LDB: TIME 35344.4 LOAD: AVG 0.328385 MAX 0.367485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35344.4 LOAD: AVG 0.328385 MAX 0.367485 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35344.4 LOAD: AVG 0.328385 MAX 0.347751 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35344.4 LDB: =============== DONE WITH MIGRATION ================ 35344.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42337000 234.398 -3.1334 328.256 -3.1334 -294.616 -270.376 328.256 -270.376 239.648 GPRESSURE: 42337000 248.806 -2.32179 463.817 -22.3951 -278.778 -85.6871 391.16 -165.217 182.992 PRESSAVG: 42337000 22.6073 27.7071 -0.632104 27.7071 -74.5124 -38.6162 -0.632104 -38.6162 -0.997966 GPRESSAVG: 42337000 20.6705 28.0214 -0.869449 27.8744 -74.9494 -39.6612 -0.732871 -36.6519 -1.44497 TIMING: 42337000 CPU: 35342.8, 0.00962281/step Wall: 35342.8, 0.00962281/step, 20.4832 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42337000 1913.8314 10379.9808 6900.0904 83.8425 -81086.7177 520.5124 0.0000 0.0000 24255.1271 -37033.3330 308.2373 -61288.4601 -36864.1186 308.4026 59.8098 51.0063 351453.1184 -17.6344 -18.5746 PRESSURE: 42337500 -325.765 6.2815 -413.453 6.2815 662.303 120.461 -413.453 120.461 -347.11 GPRESSURE: 42337500 -273.789 37.1788 -501.745 -126.728 622.376 76.2959 -290.226 188.938 -313.458 PRESSAVG: 42337500 29.358 25.3883 26.3183 25.3883 -51.2254 -34.0558 26.3183 -34.0558 -9.58337 GPRESSAVG: 42337500 29.6516 24.0999 25.8786 25.3525 -51.839 -33.9774 28.8965 -33.8687 -8.16684 TIMING: 42337500 CPU: 35347.6, 0.00959113/step Wall: 35347.6, 0.00959113/step, 20.4145 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42337500 1887.7090 10361.9643 6955.6694 92.5454 -81369.1205 774.3289 0.0000 0.0000 24723.6350 -36573.2685 314.1912 -61296.9035 -36395.8250 310.7685 -3.5239 11.7100 350771.1534 -10.4836 -10.1181 PRESSURE: 42338000 488.585 -163.61 -340.625 -163.61 295.988 51.9711 -340.625 51.9711 -461.602 GPRESSURE: 42338000 416.704 -41.8566 -260.308 87.7566 424.153 -53.0462 -282.975 -26.7716 -407.283 PRESSAVG: 42338000 -14.0636 34.133 58.4871 34.133 -3.18394 -44.2268 58.4871 -44.2268 -7.70051 GPRESSAVG: 42338000 -16.531 35.152 59.2192 36.3769 -3.79058 -43.4146 59.9535 -42.6026 -5.5434 TIMING: 42338000 CPU: 35352.5, 0.00965836/step Wall: 35352.5, 0.00965836/step, 20.5562 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42338000 1982.7379 10485.7523 6912.0962 77.2483 -81243.9734 737.4370 0.0000 0.0000 24536.8568 -36511.8449 311.8176 -61048.7017 -36333.8018 311.8778 107.6572 144.5248 350212.9483 -8.3160 -8.6217 PRESSURE: 42338500 -187.268 139.118 -202.963 139.118 -157.021 -317.486 -202.963 -317.486 123.68 GPRESSURE: 42338500 -117.735 132.522 -110.304 220.079 -97.1983 -247.386 18.8157 -397.258 71.9633 PRESSAVG: 42338500 -62.0909 61.4625 32.6758 61.4625 47.578 -39.7404 32.6758 -39.7404 18.6037 GPRESSAVG: 42338500 -62.5168 64.0536 31.994 59.0908 47.0497 -38.2874 33.8431 -38.5032 18.2632 TIMING: 42338500 CPU: 35357.3, 0.00969437/step Wall: 35357.3, 0.00969436/step, 20.6315 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42338500 1873.4816 10424.0951 6956.6198 96.3222 -81084.7941 434.2756 0.0000 0.0000 24467.4705 -36832.5291 310.9358 -61299.9997 -36642.0705 311.5999 -73.5362 -47.6566 349543.9352 1.3636 0.9320 LDB: ============= START OF LOAD BALANCING ============== 35359.5 LDB: ============== END OF LOAD BALANCING =============== 35359.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35359.5 LDB: ============= START OF LOAD BALANCING ============== 35359.9 LDB: Largest compute 2465 load 0.041194 is 12.5% of average load 0.330586 LDB: Average compute 0.012492 is 3.8% of average load 0.330586 LDB: TIME 35359.9 LOAD: AVG 0.330586 MAX 0.360652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35359.9 LOAD: AVG 0.330586 MAX 0.360652 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35359.9 LOAD: AVG 0.330586 MAX 0.34995 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35359.9 LDB: =============== DONE WITH MIGRATION ================ 35359.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42339000 -884.601 155.491 -161.072 155.491 -212.306 -144.548 -161.072 -144.548 386.294 GPRESSURE: 42339000 -742.211 -17.2505 -225.193 -40.866 -261.171 -83.3848 -28.3865 -287.602 336.512 PRESSAVG: 42339000 -14.3919 34.0829 -17.9319 34.0829 51.4339 -9.07449 -17.9319 -9.07449 -10.5642 GPRESSAVG: 42339000 -12.4379 32.2234 -17.5648 35.0293 50.6527 -9.79387 -20.2374 -7.01907 -9.27652 TIMING: 42339000 CPU: 35362.1, 0.00965292/step Wall: 35362.1, 0.00965292/step, 20.542 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42339000 1896.4096 10420.6098 6909.7764 100.0573 -81290.5254 639.2971 0.0000 0.0000 24541.6924 -36782.6828 311.8790 -61324.3751 -36608.3313 311.4357 -236.8708 -222.2901 350991.2242 8.8259 9.6461 PRESSURE: 42339500 -97.503 386.893 -217.808 386.893 -163.315 -20.7239 -217.808 -20.7239 -28.4916 GPRESSURE: 42339500 -175.201 336.011 -193.774 152.077 -47.3294 -2.27255 -179.404 -137.878 -53.9336 PRESSAVG: 42339500 82.2762 -18.9458 -35.1867 -18.9458 -46.4722 -11.8491 -35.1867 -11.8491 12.868 GPRESSAVG: 42339500 85.0884 -20.2394 -37.0727 -19.7692 -47.4236 -12.705 -33.8142 -12.9906 12.0518 TIMING: 42339500 CPU: 35366.9, 0.0096088/step Wall: 35366.9, 0.0096088/step, 20.4467 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42339500 1998.4490 10489.8303 6838.3142 81.4268 -81504.3365 741.2856 0.0000 0.0000 24444.1051 -36910.9254 310.6389 -61355.0305 -36742.6163 311.1659 -96.4366 -92.1548 350057.3542 16.2240 16.5722 WRITING COORDINATES TO DCD FILE AT STEP 42340000 WRITING COORDINATES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42340000 143.063 -30.2939 201.992 -30.2939 599.078 94.2512 201.992 94.2512 -7.87892 GPRESSURE: 42340000 376.576 -38.1809 252.668 104.78 403.806 148.294 293.057 134.175 11.6414 PRESSAVG: 42340000 70.7929 -15.2995 -37.7816 -15.2995 -14.5932 -15.7807 -37.7816 -15.7807 -25.173 GPRESSAVG: 42340000 69.9863 -14.4016 -37.9346 -13.8007 -15.2038 -13.3684 -40.083 -14.2925 -24.5067 TIMING: 42340000 CPU: 35371.8, 0.00966598/step Wall: 35371.8, 0.00966598/step, 20.5671 hours remaining, 3932.792969 MB of memory 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 1911.6541 10472.5566 6879.5451 97.8901 -81830.2912 931.2233 0.0000 0.0000 24351.5890 -37185.8330 309.4632 -61537.4220 -37004.3676 311.0287 244.7541 264.0079 350547.8847 10.3422 10.0919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42340000 WRITING VELOCITIES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 35374.9 LDB: ============== END OF LOAD BALANCING =============== 35374.9 LDB: =============== DONE WITH MIGRATION ================ 35374.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35375.3 LDB: Largest compute 2465 load 0.042387 is 12.8% of average load 0.330095 LDB: Average compute 0.012440 is 3.8% of average load 0.330095 LDB: TIME 35375.3 LOAD: AVG 0.330095 MAX 0.348407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35375.3 LOAD: AVG 0.330095 MAX 0.348407 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35375.3 LOAD: AVG 0.330095 MAX 0.348407 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35375.3 LDB: =============== DONE WITH MIGRATION ================ 35375.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42340500 288.006 29.373 -69.3899 29.373 78.1718 101.745 -69.3899 101.745 127.986 GPRESSURE: 42340500 172.988 34.7945 58.6514 -55.6082 112.472 83.8106 -190.647 361.167 260.987 PRESSAVG: 42340500 63.5235 -19.117 7.73617 -19.117 -53.4177 35.1688 7.73617 35.1688 18.2364 GPRESSAVG: 42340500 63.2384 -18.0899 6.71974 -20.5011 -52.1952 34.3342 5.45118 33.569 17.7946 TIMING: 42340500 CPU: 35376.6, 0.00970489/step Wall: 35376.6, 0.00970489/step, 20.6485 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42340500 1885.7185 10557.2916 6920.2320 98.2061 -81434.8238 618.0206 0.0000 0.0000 24304.0738 -37051.2813 308.8593 -61355.3552 -36866.6844 309.5724 164.7214 182.1490 350916.4469 9.4474 9.6126 PRESSURE: 42341000 307.979 33.1818 -65.1746 33.1818 107.155 -90.1727 -65.1746 -90.1727 93.6172 GPRESSURE: 42341000 243.329 72.0911 -110.501 -111.708 291.208 18.4916 -99.9299 -36.1751 15.7207 PRESSAVG: 42341000 -45.3534 13.609 -12.3595 13.609 1.54902 -78.0833 -12.3595 -78.0833 32.5429 GPRESSAVG: 42341000 -45.68 10.8048 -13.9848 14.1279 1.65621 -77.8034 -12.3888 -77.0253 32.2932 TIMING: 42341000 CPU: 35381.5, 0.00965989/step Wall: 35381.5, 0.00965989/step, 20.5514 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42341000 1895.8987 10448.6147 6923.8958 88.3702 -81572.7786 713.2437 0.0000 0.0000 24581.6443 -36921.1112 312.3867 -61502.7555 -36746.5742 311.6203 169.5836 183.4193 351169.3143 -3.7538 -3.9102 PRESSURE: 42341500 -67.8936 -30.9978 -128.306 -30.9978 -85.8612 107.255 -128.306 107.255 893.909 GPRESSURE: 42341500 -14.7837 74.9683 -128.782 -133.909 151.343 5.23729 -229.333 408.608 677.001 PRESSAVG: 42341500 41.6989 22.2109 1.49293 22.2109 27.4394 -46.2087 1.49293 -46.2087 -8.99105 GPRESSAVG: 42341500 41.1669 21.6342 3.1488 21.4799 28.3488 -44.6579 2.06696 -46.1639 -10.5154 TIMING: 42341500 CPU: 35386.3, 0.00960432/step Wall: 35386.3, 0.00960432/step, 20.4319 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42341500 1924.9875 10387.6704 6881.1665 101.6840 -81718.5950 782.9599 0.0000 0.0000 24553.1966 -37086.9302 312.0252 -61640.1268 -36903.8253 310.4151 246.7180 271.1868 349411.7999 20.0491 19.6668 LDB: ============= START OF LOAD BALANCING ============== 35390.4 LDB: ============== END OF LOAD BALANCING =============== 35390.4 LDB: =============== DONE WITH MIGRATION ================ 35390.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35390.8 LDB: Largest compute 2561 load 0.043569 is 13.2% of average load 0.329501 LDB: Average compute 0.012444 is 3.8% of average load 0.329501 LDB: TIME 35390.8 LOAD: AVG 0.329501 MAX 0.355882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35390.8 LOAD: AVG 0.329501 MAX 0.355882 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35390.8 LOAD: AVG 0.329501 MAX 0.348094 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35390.8 LDB: =============== DONE WITH MIGRATION ================ 35390.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42342000 -498.363 -1.12374 -169.38 -1.12374 86.3011 453.655 -169.38 453.655 105.046 GPRESSURE: 42342000 -388.391 -16.0751 -130.467 126.453 -28.1251 204.582 -135.059 357.092 138.658 PRESSAVG: 42342000 -61.0579 11.6236 -8.98207 11.6236 50.5073 2.76894 -8.98207 2.76894 17.7727 GPRESSAVG: 42342000 -59.71 9.85793 -8.66967 14.4215 50.2813 2.32884 -9.76177 1.20842 16.7576 TIMING: 42342000 CPU: 35391.1, 0.00963599/step Wall: 35391.1, 0.00963599/step, 20.4979 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42342000 1935.4963 10460.5755 6903.4924 87.4740 -81440.5321 665.7612 0.0000 0.0000 24416.8614 -36970.8712 310.2927 -61387.7326 -36793.0808 310.3625 -102.3384 -92.6195 350634.9277 2.4073 2.4430 PRESSURE: 42342500 -620.767 -139.411 -106.917 -139.411 -191.543 -94.9089 -106.917 -94.9089 -47.0878 GPRESSURE: 42342500 -478.879 -54.4938 -50.9125 -242.244 -269.599 9.98879 -90.9258 -76.4626 -91.2123 PRESSAVG: 42342500 18.859 -41.0679 -3.15712 -41.0679 -28.3956 -40.0454 -3.15712 -40.0454 -33.0044 GPRESSAVG: 42342500 17.9089 -39.74 -4.00557 -42.3621 -27.8408 -39.4134 -1.28813 -41.3182 -33.5878 TIMING: 42342500 CPU: 35395.9, 0.00964433/step Wall: 35395.9, 0.00964432/step, 20.5143 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42342500 1896.9519 10350.3497 6874.7367 83.3333 -81244.2494 669.5916 0.0000 0.0000 24427.1774 -36942.1088 310.4237 -61369.2862 -36764.2802 310.3421 -286.4660 -279.8967 352125.3881 -14.1804 -14.5066 PRESSURE: 42343000 201.141 -181.622 225.152 -181.622 114.43 476.742 225.152 476.742 372.487 GPRESSURE: 42343000 209.761 -211.042 287.026 -273.264 171.271 447.985 205.626 438.626 408.73 PRESSAVG: 42343000 -19.7864 -21.8122 -40.2483 -21.8122 26.0763 -30.5865 -40.2483 -30.5865 5.38716 GPRESSAVG: 42343000 -19.1735 -21.5006 -40.7968 -21.2426 25.252 -32.362 -39.9932 -28.9338 5.9018 TIMING: 42343000 CPU: 35400.7, 0.00964139/step Wall: 35400.7, 0.00964139/step, 20.5067 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42343000 1931.9524 10410.2661 6958.6443 89.2204 -81420.5467 780.1271 0.0000 0.0000 24640.3563 -36609.9801 313.1329 -61250.3364 -36431.1715 310.6022 229.3528 263.2540 349487.2901 3.8923 3.9934 LDB: ============= START OF LOAD BALANCING ============== 35405.8 LDB: ============== END OF LOAD BALANCING =============== 35405.8 LDB: =============== DONE WITH MIGRATION ================ 35405.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35406.2 LDB: Largest compute 2558 load 0.044446 is 13.5% of average load 0.328292 LDB: Average compute 0.012437 is 3.8% of average load 0.328292 LDB: TIME 35406.2 LOAD: AVG 0.328292 MAX 0.349217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35406.2 LOAD: AVG 0.328292 MAX 0.349217 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35406.2 LOAD: AVG 0.328292 MAX 0.346066 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35406.2 LDB: =============== DONE WITH MIGRATION ================ 35406.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42343500 127.042 -336.719 162.542 -336.719 -47.9781 368.396 162.542 368.396 -192.556 GPRESSURE: 42343500 145.389 -267.429 109.444 -212.256 40.9174 402.694 151.611 349.8 -217.646 PRESSAVG: 42343500 -64.1194 -7.59828 -60.1338 -7.59828 49.047 14.1133 -60.1338 14.1133 -15.8495 GPRESSAVG: 42343500 -63.1983 -6.8128 -61.0426 -10.5846 48.7515 14.8885 -58.1371 12.4294 -15.9971 TIMING: 42343500 CPU: 35405.6, 0.00965146/step Wall: 35405.6, 0.00965146/step, 20.5268 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42343500 1933.1086 10515.8777 6902.3714 90.8185 -81336.7874 708.5667 0.0000 0.0000 24506.7082 -36679.3364 311.4344 -61186.0446 -36509.8649 311.3788 -37.8306 -10.4464 350485.6928 -10.3073 -10.1480 PRESSURE: 42344000 29.1453 90.6219 -244.86 90.6219 347.621 631.684 -244.86 631.684 -458.516 GPRESSURE: 42344000 98.5022 332.336 -221.889 -68.0955 455.435 611.552 -150.068 674.482 -552.384 PRESSAVG: 42344000 -49.7573 28.4774 -16.01 28.4774 28.8929 -29.6977 -16.01 -29.6977 6.39672 GPRESSAVG: 42344000 -50.0442 30.195 -14.7988 27.6592 29.1119 -32.3339 -12.9491 -30.6283 6.30387 TIMING: 42344000 CPU: 35410.4, 0.00966178/step Wall: 35410.4, 0.00966178/step, 20.5474 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42344000 1938.1101 10669.2014 6874.0570 82.6368 -81492.2980 742.2525 0.0000 0.0000 24402.5337 -36783.5065 310.1106 -61186.0401 -36614.6229 311.8160 -27.2500 0.5178 351077.2184 -4.8226 -4.8761 PRESSURE: 42344500 -50.0227 40.4504 161.765 40.4504 15.0383 -120.695 161.765 -120.695 -156.52 GPRESSURE: 42344500 -86.0928 -7.68232 212.783 -13.4286 -23.5004 -203.793 29.0017 -145.577 -47.1323 PRESSAVG: 42344500 -33.3533 25.9902 11.8576 25.9902 13.6024 -35.7862 11.8576 -35.7862 -32.258 GPRESSAVG: 42344500 -32.3815 26.2607 12.1137 24.7495 12.0651 -35.316 12.0134 -34.1569 -31.0163 TIMING: 42344500 CPU: 35415.2, 0.00966448/step Wall: 35415.2, 0.00966448/step, 20.5518 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42344500 1905.3938 10508.8249 6879.5989 93.4739 -80924.0455 641.6753 0.0000 0.0000 24394.3354 -36500.7433 310.0064 -60895.0787 -36330.5205 313.1196 -63.8347 -52.2419 351010.9508 -17.3363 -17.1109 LDB: ============= START OF LOAD BALANCING ============== 35421.3 LDB: ============== END OF LOAD BALANCING =============== 35421.3 LDB: =============== DONE WITH MIGRATION ================ 35421.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35421.6 LDB: Largest compute 2560 load 0.043895 is 13.3% of average load 0.330361 LDB: Average compute 0.012436 is 3.8% of average load 0.330361 LDB: TIME 35421.6 LOAD: AVG 0.330361 MAX 0.350936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35421.7 LOAD: AVG 0.330361 MAX 0.350936 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35421.7 LOAD: AVG 0.330361 MAX 0.349644 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35421.7 LDB: =============== DONE WITH MIGRATION ================ 35421.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42345000 215.11 252.491 347.998 252.491 -12.2735 89.5562 347.998 89.5562 340.102 GPRESSURE: 42345000 159.246 327.726 317.722 376.927 113.559 224.23 415.425 -123.248 331.76 PRESSAVG: 42345000 -22.3689 37.6798 9.13479 37.6798 42.9421 13.0483 9.13479 13.0483 39.8001 GPRESSAVG: 42345000 -21.5158 37.083 8.95837 38.2537 43.8348 13.0384 7.44058 14.0548 38.8325 TIMING: 42345000 CPU: 35420.1, 0.0096707/step Wall: 35420.1, 0.0096707/step, 20.5637 hours remaining, 3932.792969 MB of memory 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 1881.6739 10432.2084 6850.5310 96.2611 -81266.2706 648.5031 0.0000 0.0000 24464.5663 -36892.5269 310.8989 -61357.0932 -36718.3582 312.2767 180.9795 201.5216 350759.4467 20.1244 20.3838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42345000 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: 42345500 -215.68 -103.798 -375.732 -103.798 -297.007 -194.317 -375.732 -194.317 -276.284 GPRESSURE: 42345500 -247.157 24.7185 -257.089 -136.32 -187.37 -192.971 -214.796 -158.098 -327.985 PRESSAVG: 42345500 51.1038 50.2814 -20.9524 50.2814 -6.19009 -16.7561 -20.9524 -16.7561 -11.279 GPRESSAVG: 42345500 51.3818 50.7132 -20.5244 50.4966 -6.01741 -19.3615 -22.6923 -17.1536 -14.4133 TIMING: 42345500 CPU: 35424.9, 0.00973409/step Wall: 35424.9, 0.00973409/step, 20.6971 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42345500 1987.4182 10487.6861 6851.7124 83.1584 -81684.8435 683.3973 0.0000 0.0000 24438.9402 -37152.5309 310.5732 -61591.4711 -36974.3264 310.8239 -262.9905 -254.1707 352192.9249 11.2116 10.3170 PRESSURE: 42346000 496.909 -75.7176 -171.139 -75.7176 -1.55026 14.2891 -171.139 14.2891 170.443 GPRESSURE: 42346000 405.93 -151.08 -122.14 -150.977 21.7962 124.337 -136.006 -61.5138 306.926 PRESSAVG: 42346000 51.1305 -6.27739 -3.77977 -6.27739 -3.48945 -23.4874 -3.77977 -23.4874 17.2387 GPRESSAVG: 42346000 50.1853 -5.70969 -5.70095 -8.03497 -3.1771 -22.1134 -3.78795 -22.7599 16.6005 TIMING: 42346000 CPU: 35429.7, 0.00963909/step Wall: 35429.7, 0.00963909/step, 20.4938 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42346000 1901.5326 10576.4927 6862.8478 91.2086 -81888.8471 864.9329 0.0000 0.0000 24602.6917 -36989.1408 312.6542 -61591.8325 -36805.3282 310.4344 221.9342 244.8840 349574.1995 21.6266 21.2029 PRESSURE: 42346500 143.954 -241.508 40.9371 -241.508 89.9152 -298.147 40.9371 -298.147 219.625 GPRESSURE: 42346500 260.834 -172.336 32.2545 -303.597 136.898 -242.121 273.493 -384.84 120.46 PRESSAVG: 42346500 12.467 6.80147 10.4086 6.80147 10.4868 -64.8371 10.4086 -64.8371 3.15268 GPRESSAVG: 42346500 11.2434 4.30422 9.62657 6.73245 10.997 -64.6409 12.6206 -63.5485 3.68448 TIMING: 42346500 CPU: 35434.6, 0.00966974/step Wall: 35434.6, 0.00966974/step, 20.5576 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42346500 1920.9574 10388.7052 6936.5814 96.7891 -81603.0186 822.8484 0.0000 0.0000 24625.6776 -36811.4596 312.9463 -61437.1371 -36628.0086 311.3362 151.1646 172.7308 350549.6444 8.7021 8.6416 LDB: ============= START OF LOAD BALANCING ============== 35436.8 LDB: ============== END OF LOAD BALANCING =============== 35436.8 LDB: =============== DONE WITH MIGRATION ================ 35436.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35437.1 LDB: Largest compute 2465 load 0.042363 is 12.8% of average load 0.329991 LDB: Average compute 0.012417 is 3.8% of average load 0.329991 LDB: TIME 35437.2 LOAD: AVG 0.329991 MAX 0.353057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35437.2 LOAD: AVG 0.329991 MAX 0.353057 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35437.2 LOAD: AVG 0.329991 MAX 0.349335 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35437.2 LDB: =============== DONE WITH MIGRATION ================ 35437.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42347000 302.051 59.0832 122.504 59.0832 240.656 10.0555 122.504 10.0555 161.861 GPRESSURE: 42347000 387.343 93.43 181.132 23.2262 268.711 115.958 153.085 -124.857 150.837 PRESSAVG: 42347000 -4.28914 -17.3184 29.2989 -17.3184 -27.0355 -57.0106 29.2989 -57.0106 -13.0664 GPRESSAVG: 42347000 -4.04238 -15.9467 30.3731 -18.5826 -25.0579 -54.9766 29.2125 -57.1317 -13.6591 TIMING: 42347000 CPU: 35439.4, 0.00964738/step Wall: 35439.4, 0.00964738/step, 20.5087 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42347000 1881.1435 10542.1475 6871.8436 79.0963 -81522.2696 645.5576 0.0000 0.0000 24544.7306 -36957.7505 311.9176 -61502.4810 -36782.8316 310.7757 234.8559 268.9636 349535.1806 -14.7970 -14.2531 PRESSURE: 42347500 274.443 349.948 -123.149 349.948 445.497 -283.819 -123.149 -283.819 84.1252 GPRESSURE: 42347500 236.838 163.44 -48.9767 198.286 387.192 -201.223 -174.733 -320.178 215.869 PRESSAVG: 42347500 13.522 26.5456 6.42847 26.5456 -23.727 -20.5668 6.42847 -20.5668 36.7023 GPRESSAVG: 42347500 12.0448 27.4382 7.21212 25.5201 -23.1653 -20.2172 6.58944 -20.1354 36.7941 TIMING: 42347500 CPU: 35444.2, 0.00970405/step Wall: 35444.2, 0.00970405/step, 20.6278 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42347500 1894.3747 10466.8397 6895.5670 84.0298 -81700.1186 798.1661 0.0000 0.0000 24435.3895 -37125.7518 310.5281 -61561.1412 -36944.0465 310.5064 268.0219 279.9662 350710.9110 8.8324 8.5579 PRESSURE: 42348000 -126.551 10.7849 -45.1988 10.7849 -357.715 107.62 -45.1988 107.62 -648.263 GPRESSURE: 42348000 -130.594 77.2251 66.3145 52.9591 -408.793 26.9883 154.929 206.845 -521.303 PRESSAVG: 42348000 31.399 -2.62198 41.4799 -2.62198 3.7812 -8.30268 41.4799 -8.30268 0.251422 GPRESSAVG: 42348000 31.2631 -4.98385 39.747 -1.7331 6.02513 -8.70819 44.1582 -11.8238 0.30075 TIMING: 42348000 CPU: 35449, 0.00959674/step Wall: 35449, 0.00959674/step, 20.3984 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42348000 1952.8672 10448.8204 6882.5258 92.7040 -81657.7303 572.2978 0.0000 0.0000 24486.0691 -37222.4460 311.1722 -61708.5150 -37042.0168 309.8622 -377.5096 -353.5636 348951.2042 11.8105 12.5297 LDB: ============= START OF LOAD BALANCING ============== 35452.2 LDB: ============== END OF LOAD BALANCING =============== 35452.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35452.2 LDB: ============= START OF LOAD BALANCING ============== 35452.6 LDB: Largest compute 2465 load 0.045585 is 13.8% of average load 0.330487 LDB: Average compute 0.012460 is 3.8% of average load 0.330487 LDB: TIME 35452.6 LOAD: AVG 0.330487 MAX 0.355724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35452.6 LOAD: AVG 0.330487 MAX 0.355724 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35452.6 LOAD: AVG 0.330487 MAX 0.350137 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35452.6 LDB: =============== DONE WITH MIGRATION ================ 35452.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42348500 -135.501 64.9481 132.121 64.9481 167.534 122.812 132.121 122.812 -468.697 GPRESSURE: 42348500 -246.564 27.9278 187.47 135.337 281.921 31.0889 -6.08724 113.925 -408.766 PRESSAVG: 42348500 -37.4145 -12.7171 16.357 -12.7171 37.1543 39.7788 16.357 39.7788 12.9862 GPRESSAVG: 42348500 -36.9363 -11.3339 16.3755 -13.6992 38.1062 39.7591 15.6555 42.2656 11.4657 TIMING: 42348500 CPU: 35453.9, 0.00970716/step Wall: 35453.9, 0.00970716/step, 20.6318 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42348500 1843.8313 10547.4904 6877.0575 92.1627 -81825.5561 824.0537 0.0000 0.0000 24319.7771 -37321.1833 309.0589 -61640.9604 -37136.7888 309.8168 -145.5548 -124.4697 350413.8713 4.2420 4.2119 PRESSURE: 42349000 10.2307 -408.399 -136.412 -408.399 -282.742 60.1229 -136.412 60.1229 -390.925 GPRESSURE: 42349000 81.0739 -464.815 24.2843 -252.822 -227.744 117.65 -71.323 -27.9055 -423.364 PRESSAVG: 42349000 -62.6736 27.6175 -30.3201 27.6175 83.1118 -27.5366 -30.3201 -27.5366 -1.66189 GPRESSAVG: 42349000 -61.4394 29.0473 -30.5885 27.066 80.9489 -25.5417 -29.5421 -30.8665 -2.53781 TIMING: 42349000 CPU: 35458.8, 0.00977206/step Wall: 35458.8, 0.00977206/step, 20.7683 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42349000 1922.5741 10390.7472 6883.6361 80.6036 -81741.2953 621.8857 0.0000 0.0000 24419.0736 -37422.7751 310.3208 -61841.8486 -37243.5940 309.6090 -221.1455 -190.0115 350613.3132 6.2588 5.6572 PRESSURE: 42349500 -83.9225 -142.013 231.861 -142.013 316.029 78.1414 231.861 78.1414 451.411 GPRESSURE: 42349500 55.0832 -0.459163 238.582 3.86735 282.119 89.9105 335.455 -1.89506 389.519 PRESSAVG: 42349500 68.0303 -34.7136 -33.3228 -34.7136 -63.5081 -41.6848 -33.3228 -41.6848 20.8135 GPRESSAVG: 42349500 66.9406 -33.2987 -35.4278 -34.9196 -61.7905 -40.3423 -34.9703 -40.5864 20.4401 TIMING: 42349500 CPU: 35463.7, 0.00978681/step Wall: 35463.7, 0.00978681/step, 20.7983 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42349500 1811.7938 10276.4941 6917.2312 103.8245 -81775.3993 668.2187 0.0000 0.0000 24415.1875 -37582.6495 310.2714 -61997.8370 -37395.9725 307.3713 227.8391 242.2403 349062.0023 8.4452 8.5301 LDB: ============= START OF LOAD BALANCING ============== 35467.8 LDB: ============== END OF LOAD BALANCING =============== 35467.8 LDB: =============== DONE WITH MIGRATION ================ 35467.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35468.2 LDB: Largest compute 2465 load 0.047300 is 14.4% of average load 0.328994 LDB: Average compute 0.012444 is 3.8% of average load 0.328994 LDB: TIME 35468.2 LOAD: AVG 0.328994 MAX 0.357043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35468.2 LOAD: AVG 0.328994 MAX 0.357043 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35468.2 LOAD: AVG 0.328994 MAX 0.348048 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35468.2 LDB: =============== DONE WITH MIGRATION ================ 35468.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42350000 97.6875 -22.9095 189.197 -22.9095 464.091 -86.0452 189.197 -86.0452 283.432 GPRESSURE: 42350000 15.016 -117.836 110.59 -155.991 608.949 -54.4313 -14.8944 -107.845 299.846 PRESSAVG: 42350000 -9.45935 9.90298 -32.2011 9.90298 45.4336 -18.3772 -32.2011 -18.3772 -9.67593 GPRESSAVG: 42350000 -9.10102 10.7028 -32.7582 10.4312 43.381 -18.3242 -30.296 -18.6312 -9.27762 TIMING: 42350000 CPU: 35468.6, 0.00987231/step Wall: 35468.6, 0.00987231/step, 20.9787 hours remaining, 3932.792969 MB of memory 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 1892.4040 10445.0005 6954.8295 91.5848 -81940.3383 988.4500 0.0000 0.0000 24242.3215 -37325.7480 308.0746 -61568.0695 -37147.3966 307.7295 281.7369 307.9368 348421.4080 8.7661 8.3341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42350000 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: 42350500 169.493 20.6371 207.437 20.6371 115.514 -181.741 207.437 -181.741 -288.91 GPRESSURE: 42350500 148.25 -7.58403 246.328 134.804 160.28 -253.881 177.764 -248.605 -234.486 PRESSAVG: 42350500 7.18373 -14.3471 -29.9626 -14.3471 17.228 -2.98421 -29.9626 -2.98421 30.1502 GPRESSAVG: 42350500 8.4019 -15.6122 -27.9733 -13.4896 16.1312 -1.39874 -30.4018 -3.81623 30.1293 TIMING: 42350500 CPU: 35473.6, 0.00991195/step Wall: 35473.6, 0.00991195/step, 21.0615 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42350500 1911.4916 10459.2265 6890.6798 98.9842 -81432.2099 608.2506 0.0000 0.0000 24310.1071 -37153.4701 308.9360 -61463.5772 -36985.7018 309.5328 -1.3010 24.6814 351034.7558 18.1873 18.2208 PRESSURE: 42351000 -124.19 149.546 65.951 149.546 -525.176 43.4872 65.951 43.4872 -321.895 GPRESSURE: 42351000 -108.943 189.579 146.637 -44.9052 -511.587 106.391 92.238 -126.391 -235.446 PRESSAVG: 42351000 -18.9154 14.9008 -42.2232 14.9008 40.5826 -10.2202 -42.2232 -10.2202 -30.2123 GPRESSAVG: 42351000 -19.5944 16.9956 -40.7547 13.4178 39.8259 -10.5381 -42.324 -10.846 -30.5516 TIMING: 42351000 CPU: 35478.5, 0.00984943/step Wall: 35478.5, 0.00984943/step, 20.9273 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42351000 1896.7054 10475.4944 6963.2449 83.5772 -81350.9997 414.4167 0.0000 0.0000 24409.3171 -37108.2440 310.1968 -61517.5612 -36925.2973 309.6434 -323.7534 -285.3252 351746.6342 -2.8484 -3.4400 LDB: ============= START OF LOAD BALANCING ============== 35483.6 LDB: ============== END OF LOAD BALANCING =============== 35483.6 LDB: =============== DONE WITH MIGRATION ================ 35483.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35484 LDB: Largest compute 2560 load 0.045254 is 13.8% of average load 0.328599 LDB: Average compute 0.012477 is 3.8% of average load 0.328599 LDB: TIME 35484 LOAD: AVG 0.328599 MAX 0.368805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35484 LOAD: AVG 0.328599 MAX 0.368805 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35484 LOAD: AVG 0.328599 MAX 0.347462 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35484 LDB: =============== DONE WITH MIGRATION ================ 35484 Info: useSync: 1 useProxySync: 0 PRESSURE: 42351500 -823.704 -518.554 426.192 -518.554 -152.453 -239.806 426.192 -239.806 -171.878 GPRESSURE: 42351500 -732.071 -230.305 287.137 -480.934 -183.393 -282.342 377.858 -93.4073 -194.002 PRESSAVG: 42351500 -37.8825 -54.7479 14.3515 -54.7479 16.6643 -5.32776 14.3515 -5.32776 3.12923 GPRESSAVG: 42351500 -40.5709 -55.2033 14.323 -54.0972 17.3219 -5.80999 12.8146 -4.87515 1.75387 TIMING: 42351500 CPU: 35483.4, 0.00981241/step Wall: 35483.4, 0.00981241/step, 20.8473 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42351500 1957.2160 10470.8859 6874.6529 86.6478 -81353.1225 468.9350 0.0000 0.0000 24529.4478 -36965.3371 311.7234 -61494.7849 -36786.2086 310.3168 -382.6784 -369.8219 350027.8631 -6.0296 -7.1650 PRESSURE: 42352000 350.584 -132.976 51.7959 -132.976 93.3273 126.46 51.7959 126.46 -558.549 GPRESSURE: 42352000 394.298 -222.136 -2.68348 -112.459 50.3513 100.469 63.9651 119.572 -525.6 PRESSAVG: 42352000 -39.8792 19.0504 24.2501 19.0504 -8.20765 -41.9506 24.2501 -41.9506 -8.85259 GPRESSAVG: 42352000 -40.1855 20.1129 24.1964 18.0326 -9.24048 -40.9783 24.0849 -40.7038 -8.73691 TIMING: 42352000 CPU: 35488.3, 0.00975294/step Wall: 35488.3, 0.00975294/step, 20.7196 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42352000 1865.2340 10550.7604 6919.2291 95.0039 -81576.5434 670.2204 0.0000 0.0000 24353.4311 -37122.6644 309.4866 -61476.0955 -36957.3697 310.8761 -38.2125 -26.9834 350083.4267 -18.9798 -19.3876 PRESSURE: 42352500 -269.634 165.883 -113.743 165.883 120.541 316.746 -113.743 316.746 -576.599 GPRESSURE: 42352500 -248.788 227.53 -53.7052 140.701 112.685 276.59 -52.8526 261.518 -493.048 PRESSAVG: 42352500 -10.8587 -8.50638 50.6017 -8.50638 0.563362 -7.67661 50.6017 -7.67661 -34.8019 GPRESSAVG: 42352500 -9.58015 -9.97315 50.852 -8.99932 -0.56599 -8.94732 50.4723 -7.91367 -34.3733 TIMING: 42352500 CPU: 35493.1, 0.0096694/step Wall: 35493.1, 0.0096694/step, 20.5408 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42352500 1830.9927 10434.0024 6845.9121 87.3831 -81266.5516 506.7953 0.0000 0.0000 24493.4069 -37068.0591 311.2654 -61561.4661 -36885.5356 310.8271 -241.8971 -209.7171 351123.5500 -15.0324 -14.8398 LDB: ============= START OF LOAD BALANCING ============== 35499.2 LDB: ============== END OF LOAD BALANCING =============== 35499.2 LDB: =============== DONE WITH MIGRATION ================ 35499.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35499.6 LDB: Largest compute 2560 load 0.042156 is 12.8% of average load 0.328838 LDB: Average compute 0.012402 is 3.8% of average load 0.328838 LDB: TIME 35499.6 LOAD: AVG 0.328838 MAX 0.353826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35499.6 LOAD: AVG 0.328838 MAX 0.353826 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35499.6 LOAD: AVG 0.328838 MAX 0.347953 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35499.6 LDB: =============== DONE WITH MIGRATION ================ 35499.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42353000 -764.573 512.23 292.998 512.23 -455.054 -324.389 292.998 -324.389 64.4803 GPRESSURE: 42353000 -698.715 450.969 109.716 484.667 -428.874 -273.322 358.317 -263.072 -24.5746 PRESSAVG: 42353000 -13.0163 14.4236 10.4756 14.4236 37.3998 49.6015 10.4756 49.6015 4.96 GPRESSAVG: 42353000 -11.4754 14.0947 10.4032 14.805 38.0818 49.3607 10.33 50.055 5.13555 TIMING: 42353000 CPU: 35498, 0.00970805/step Wall: 35498, 0.00970805/step, 20.6215 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42353000 1890.9483 10361.2146 6876.0268 88.2765 -81608.7115 663.8904 0.0000 0.0000 24389.4203 -37338.9344 309.9439 -61728.3547 -37154.1082 309.6050 -385.0489 -384.0547 350735.3292 9.7812 10.5807 PRESSURE: 42353500 -15.7415 7.28806 265.598 7.28806 -278.245 185.298 265.598 185.298 67.8323 GPRESSURE: 42353500 -21.8815 -46.5173 259.258 75.7892 -61.355 140.676 227.47 259.648 -9.0613 PRESSAVG: 42353500 -14.2801 37.2483 1.10698 37.2483 -0.380044 28.7882 1.10698 28.7882 -26.6106 GPRESSAVG: 42353500 -12.904 36.5707 1.99788 38.3762 0.466844 30.1932 2.64523 27.3388 -27.591 TIMING: 42353500 CPU: 35502.8, 0.00966054/step Wall: 35502.8, 0.00966054/step, 20.5193 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42353500 1932.7331 10335.8810 6873.5346 102.4125 -81372.0023 526.0083 0.0000 0.0000 24471.8840 -37129.5489 310.9919 -61601.4329 -36951.0412 309.3360 -75.3849 -30.7659 350277.4107 -13.7569 -13.3427 PRESSURE: 42354000 -304.069 -247.873 -8.10653 -247.873 -141.247 154.066 -8.10653 154.066 -258.835 GPRESSURE: 42354000 -251.49 -109.624 -7.38317 -132.9 -138.098 136.055 147.503 280.445 -200.474 PRESSAVG: 42354000 2.77652 55.2756 39.6092 55.2756 -3.61821 12.1888 39.6092 12.1888 -2.1137 GPRESSAVG: 42354000 3.26088 57.3768 38.9712 53.0175 -3.02026 10.0057 39.0053 12.9339 -2.79988 TIMING: 42354000 CPU: 35507.6, 0.00964137/step Wall: 35507.6, 0.00964136/step, 20.4772 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42354000 1922.6083 10414.0938 6922.4342 94.2167 -81197.3557 397.6627 0.0000 0.0000 24208.6171 -37237.7228 307.6463 -61446.3399 -37059.6186 310.2667 -234.7168 -196.6873 349753.9897 -0.9851 -0.8531 PRESSURE: 42354500 190.15 101.04 29.4928 101.04 556.007 124.549 29.4928 124.549 162.388 GPRESSURE: 42354500 244.279 283.483 48.0602 156.826 501.39 207.151 2.45323 51.837 222.902 PRESSAVG: 42354500 -19.863 -29.8456 30.3318 -29.8456 29.4591 36.0713 30.3318 36.0713 -11.6279 GPRESSAVG: 42354500 -19.4729 -29.856 30.7321 -30.3515 30.1484 36.4284 30.7037 36.6786 -10.5823 TIMING: 42354500 CPU: 35512.4, 0.00962791/step Wall: 35512.4, 0.00962791/step, 20.4473 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42354500 1916.6778 10520.8294 6887.1894 85.6649 -81768.0667 743.5883 0.0000 0.0000 24454.9884 -37159.1286 310.7772 -61614.1169 -36989.6582 310.2459 302.8484 322.8569 349148.2586 -0.6773 0.0311 LDB: ============= START OF LOAD BALANCING ============== 35514.6 LDB: ============== END OF LOAD BALANCING =============== 35514.6 LDB: =============== DONE WITH MIGRATION ================ 35514.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35515 LDB: Largest compute 2465 load 0.043089 is 13.0% of average load 0.330424 LDB: Average compute 0.012464 is 3.8% of average load 0.330424 LDB: TIME 35515 LOAD: AVG 0.330424 MAX 0.364539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35515 LOAD: AVG 0.330424 MAX 0.364539 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35515 LOAD: AVG 0.330424 MAX 0.350094 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35515 LDB: =============== DONE WITH MIGRATION ================ 35515 Info: useSync: 1 useProxySync: 0 PRESSURE: 42355000 203.912 -292.278 71.125 -292.278 -336.386 -157.088 71.125 -157.088 111.552 GPRESSURE: 42355000 171.159 -221.579 146.181 -161.759 -380.439 -175.016 267.328 -204.354 246.56 PRESSAVG: 42355000 -74.2349 -14.2662 -3.82733 -14.2662 42.1879 40.928 -3.82733 40.928 -22.4092 GPRESSAVG: 42355000 -74.959 -12.513 -2.82591 -14.5146 41.9308 40.5462 -2.81838 41.0158 -22.6603 TIMING: 42355000 CPU: 35517.3, 0.00970366/step Wall: 35517.3, 0.00970366/step, 20.6068 hours remaining, 3932.792969 MB of memory 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 1917.3619 10492.9508 6883.0054 92.9327 -81290.8074 485.2958 0.0000 0.0000 24559.9067 -36859.3541 312.1105 -61419.2608 -36683.7886 310.7958 -6.9741 12.4266 349854.5312 -18.1521 -18.5628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42355000 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: 42355500 -482.179 -30.7026 347.201 -30.7026 -387.797 281.404 347.201 281.404 140.302 GPRESSURE: 42355500 -423.411 91.4581 234.279 162.223 -327.963 290.706 360.216 342.149 103.671 PRESSAVG: 42355500 -1.74732 -12.1305 31.5163 -12.1305 24.6313 28.1991 31.5163 28.1991 -4.89168 GPRESSAVG: 42355500 -2.51618 -12.9975 31.1595 -12.5521 23.3862 27.0002 30.468 25.3837 -5.64171 TIMING: 42355500 CPU: 35522.2, 0.00975575/step Wall: 35522.2, 0.00975575/step, 20.7161 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42355500 1923.2503 10474.0198 6885.2740 104.3207 -81425.7575 630.9384 0.0000 0.0000 24416.3146 -36991.6397 310.2857 -61407.9543 -36825.4258 311.5474 -243.2248 -215.9013 350382.3236 5.9974 5.0761 PRESSURE: 42356000 170.053 13.8022 96.5239 13.8022 25.9867 -642.441 96.5239 -642.441 139.451 GPRESSURE: 42356000 172.65 70.2033 74.4479 53.4922 -5.96214 -378.363 232.349 -667.376 210.909 PRESSAVG: 42356000 42.1073 6.38775 45.2617 6.38775 -38.9595 26.7056 45.2617 26.7056 31.559 GPRESSAVG: 42356000 43.2681 5.35971 46.1723 5.75883 -40.9235 27.412 46.5627 26.6607 31.7609 TIMING: 42356000 CPU: 35527, 0.00966465/step Wall: 35527, 0.00966465/step, 20.5213 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42356000 1910.0627 10478.0905 6862.2252 90.7255 -81348.1715 497.4566 0.0000 0.0000 24428.9105 -37080.7006 310.4458 -61509.6110 -36893.4812 310.8143 111.8302 125.8658 349613.4647 11.5689 11.3685 LDB: ============= START OF LOAD BALANCING ============== 35530.2 LDB: ============== END OF LOAD BALANCING =============== 35530.2 LDB: =============== DONE WITH MIGRATION ================ 35530.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35530.5 LDB: Largest compute 2463 load 0.043746 is 13.3% of average load 0.329612 LDB: Average compute 0.012449 is 3.8% of average load 0.329612 LDB: TIME 35530.5 LOAD: AVG 0.329612 MAX 0.35415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35530.6 LOAD: AVG 0.329612 MAX 0.35415 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35530.6 LOAD: AVG 0.329612 MAX 0.348533 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35530.6 LDB: =============== DONE WITH MIGRATION ================ 35530.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42356500 262.17 85.8668 189.739 85.8668 282.972 -124.525 189.739 -124.525 114.122 GPRESSURE: 42356500 256.049 -11.1052 231.537 19.0366 295.722 -207.083 68.8775 -116.945 114.916 PRESSAVG: 42356500 8.83064 -45.0699 43.5084 -45.0699 -16.3195 -34.4862 43.5084 -34.4862 -1.68631 GPRESSAVG: 42356500 6.6391 -46.6336 43.9525 -44.7539 -17.7449 -36.9865 43.6673 -32.7668 -0.525851 TIMING: 42356500 CPU: 35531.8, 0.00968126/step Wall: 35531.8, 0.00968126/step, 20.5552 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42356500 1969.3192 10425.4447 6874.9031 91.0015 -81643.7422 728.3043 0.0000 0.0000 24399.2682 -37155.5012 310.0691 -61554.7694 -36972.6862 310.6390 219.7549 222.2288 350962.2801 -3.0584 -3.8772 PRESSURE: 42357000 -91.7839 352.204 -6.68645 352.204 -378.848 86.2693 -6.68645 86.2693 -522.9 GPRESSURE: 42357000 -0.609554 411.69 45.0096 415.007 -322.026 -37.5234 -61.4141 128.969 -532.451 PRESSAVG: 42357000 33.103 -68.9563 -27.1733 -68.9563 -44.1448 -10.9103 -27.1733 -10.9103 21.6885 GPRESSAVG: 42357000 34.7981 -67.9395 -27.4801 -69.9269 -43.5365 -9.18872 -26.9484 -10.0224 21.0228 TIMING: 42357000 CPU: 35536.6, 0.00961247/step Wall: 35536.6, 0.00961247/step, 20.4078 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42357000 1906.5430 10285.2608 6895.4608 84.6674 -81405.6749 463.6984 0.0000 0.0000 24246.8520 -37523.1926 308.1322 -61770.0446 -37345.3149 309.1203 -331.1774 -285.0288 349669.9251 3.5489 4.0948 PRESSURE: 42357500 -347.347 102.326 5.27483 102.326 1.67417 -170.861 5.27483 -170.861 -369.036 GPRESSURE: 42357500 -391.869 76.4993 112.079 -50.6492 3.18874 -146.226 -71.1319 -215.279 -305.011 PRESSAVG: 42357500 3.51023 -3.704 -56.0298 -3.704 -11.3471 14.1275 -56.0298 14.1275 8.07498 GPRESSAVG: 42357500 2.68704 -5.91938 -56.1875 -3.68152 -9.83551 13.7644 -55.6223 13.3854 8.6519 TIMING: 42357500 CPU: 35541.4, 0.00959701/step Wall: 35541.4, 0.00959701/step, 20.3737 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42357500 1909.2834 10564.5780 6871.6948 100.2399 -81453.7111 457.6673 0.0000 0.0000 24260.7932 -37289.4545 308.3093 -61550.2478 -37114.9697 309.1912 -238.2364 -231.2306 348544.2637 0.0794 0.5011 LDB: ============= START OF LOAD BALANCING ============== 35545.6 LDB: ============== END OF LOAD BALANCING =============== 35545.6 LDB: =============== DONE WITH MIGRATION ================ 35545.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35545.9 LDB: Largest compute 2465 load 0.047111 is 14.3% of average load 0.329157 LDB: Average compute 0.012453 is 3.8% of average load 0.329157 LDB: TIME 35545.9 LOAD: AVG 0.329157 MAX 0.358177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35545.9 LOAD: AVG 0.329157 MAX 0.358177 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35545.9 LOAD: AVG 0.329157 MAX 0.348703 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35545.9 LDB: =============== DONE WITH MIGRATION ================ 35545.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42358000 120.333 -35.429 -30.7036 -35.429 524.698 -149.31 -30.7036 -149.31 161.808 GPRESSURE: 42358000 48.3176 17.1972 13.7253 0.138104 545.627 -255.767 50.976 -46.1079 319.083 PRESSAVG: 42358000 -50.9492 4.53662 -36.7383 4.53662 86.0638 -25.1697 -36.7383 -25.1697 4.66246 GPRESSAVG: 42358000 -47.6069 5.93718 -38.6123 4.13818 87.1776 -26.6661 -33.9479 -26.0597 4.49192 TIMING: 42358000 CPU: 35546.3, 0.00969312/step Wall: 35546.3, 0.00969312/step, 20.5763 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42358000 1924.2299 10316.3225 6856.8549 88.3494 -81408.9276 524.0602 0.0000 0.0000 24315.0878 -37384.0230 308.9993 -61699.1109 -37196.3431 309.1325 268.9465 304.3425 349823.5715 13.2590 14.6875 PRESSURE: 42358500 -283.184 3.91313 -147.521 3.91313 -253.106 -197.163 -147.521 -197.163 -24.886 GPRESSURE: 42358500 -321.005 -19.0927 -69.1259 -4.05341 -215.224 -58.1686 -28.4405 -121.844 88.537 PRESSAVG: 42358500 -77.4558 28.1143 3.58727 28.1143 54.067 -23.7372 3.58727 -23.7372 19.8598 GPRESSAVG: 42358500 -79.6028 26.9103 5.09405 28.0576 53.5822 -21.3845 4.10448 -24.6009 20.3246 TIMING: 42358500 CPU: 35551.1, 0.00962975/step Wall: 35551.1, 0.00962974/step, 20.4405 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42358500 1868.1656 10330.0172 6907.2346 82.5318 -81455.3064 528.1842 0.0000 0.0000 24402.3567 -37336.8162 310.1083 -61739.1730 -37152.3536 309.2988 -187.0587 -149.2306 349909.0146 -1.1763 -1.8987 PRESSURE: 42359000 206.072 -257.645 212.523 -257.645 767.616 175.921 212.523 175.921 -43.2105 GPRESSURE: 42359000 211.823 -211.32 20.8299 -44.6942 864.289 -10.0119 58.0522 -12.2117 -42.9475 PRESSAVG: 42359000 -49.5815 42.4952 -7.33511 42.4952 57.0178 -58.755 -7.33511 -58.755 -17.1956 GPRESSAVG: 42359000 -51.651 42.8376 -9.13787 41.814 55.8109 -59.9634 -4.76209 -58.4351 -16.8734 TIMING: 42359000 CPU: 35555.9, 0.00967983/step Wall: 35555.9, 0.00967983/step, 20.5454 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42359000 1876.1856 10376.0177 6898.7236 92.0673 -81400.8356 575.2183 0.0000 0.0000 24511.6996 -37070.9235 311.4979 -61582.6231 -36891.0506 309.8393 310.1593 344.3879 348957.1477 -3.2531 -4.2378 LDB: ============= START OF LOAD BALANCING ============== 35561 LDB: ============== END OF LOAD BALANCING =============== 35561 LDB: =============== DONE WITH MIGRATION ================ 35561 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35561.4 LDB: Largest compute 2465 load 0.043660 is 13.2% of average load 0.330348 LDB: Average compute 0.012472 is 3.8% of average load 0.330348 LDB: TIME 35561.4 LOAD: AVG 0.330348 MAX 0.352032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35561.4 LOAD: AVG 0.330348 MAX 0.352032 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35561.4 LOAD: AVG 0.330348 MAX 0.348548 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35561.4 LDB: =============== DONE WITH MIGRATION ================ 35561.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42359500 -444.696 27.6074 5.54615 27.6074 -3.25468 -85.8488 5.54615 -85.8488 -351.352 GPRESSURE: 42359500 -345.027 22.3257 31.7581 65.68 -44.2036 44.5942 -23.6919 1.39715 -393.469 PRESSAVG: 42359500 42.6149 16.4332 -16.4906 16.4332 37.0843 -30.2896 -16.4906 -30.2896 -22.4391 GPRESSAVG: 42359500 43.9489 16.6597 -16.8953 17.721 36.2885 -29.4183 -16.8223 -27.2477 -23.44 TIMING: 42359500 CPU: 35560.8, 0.00968877/step Wall: 35560.8, 0.00968877/step, 20.5631 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42359500 1875.6157 10446.7504 6878.5481 95.2764 -81396.5694 352.0979 0.0000 0.0000 24249.2661 -37499.0149 308.1628 -61748.2810 -37314.9535 309.7899 -266.4341 -260.8997 349326.0500 19.0867 18.9324 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 -463.387 -321.232 380.091 -321.232 -757.109 -165.116 380.091 -165.116 78.4096 GPRESSURE: 42360000 -361.39 -369.828 253.816 -309.095 -701.47 -222.43 380.788 -159.985 -20.3789 PRESSAVG: 42360000 -48.868 -4.89194 -15.6826 -4.89194 46.5117 -13.7707 -15.6826 -13.7707 16.7609 GPRESSAVG: 42360000 -48.4154 -4.55931 -14.3097 -4.31057 45.4272 -14.4512 -13.3758 -15.9511 15.7813 TIMING: 42360000 CPU: 35565.6, 0.00969123/step Wall: 35565.6, 0.00969123/step, 20.5669 hours remaining, 3932.792969 MB of memory 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 1913.2973 10400.8390 6893.6208 76.7509 -81188.7845 331.4467 0.0000 0.0000 24380.1640 -37192.6658 309.8263 -61572.8298 -37013.7071 309.9902 -380.6954 -361.0799 349977.2462 4.8016 4.2644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42360000 PRESSURE: 42360500 -160.684 -204.279 -208.08 -204.279 675.271 67.0846 -208.08 67.0846 158.175 GPRESSURE: 42360500 -82.4053 -261.701 -169.21 -120.146 590.594 79.2643 -165.256 -14.4242 176.652 PRESSAVG: 42360500 36.5933 -4.66827 10.2345 -4.66827 41.0942 15.1498 10.2345 15.1498 17.9939 GPRESSAVG: 42360500 35.8741 -5.67082 10.9774 -2.87743 41.8012 15.4952 10.2915 14.5734 19.3937 TIMING: 42360500 CPU: 35570.4, 0.00960839/step Wall: 35570.4, 0.00960839/step, 20.3898 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42360500 1946.4574 10502.6608 6903.4116 84.8024 -81689.0111 828.9765 0.0000 0.0000 24408.8848 -37013.8174 310.1913 -61422.7022 -36850.7034 310.3163 224.2540 228.2803 349101.3733 31.8938 32.3563 LDB: ============= START OF LOAD BALANCING ============== 35576.5 LDB: ============== END OF LOAD BALANCING =============== 35576.5 LDB: =============== DONE WITH MIGRATION ================ 35576.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35576.9 LDB: Largest compute 2465 load 0.042892 is 13.0% of average load 0.330379 LDB: Average compute 0.012455 is 3.8% of average load 0.330379 LDB: TIME 35576.9 LOAD: AVG 0.330379 MAX 0.350708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35576.9 LOAD: AVG 0.330379 MAX 0.350708 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35576.9 LOAD: AVG 0.330379 MAX 0.348109 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35576.9 LDB: =============== DONE WITH MIGRATION ================ 35576.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42361000 -898.201 -18.8512 -284.065 -18.8512 -143.819 -120.903 -284.065 -120.903 -219.166 GPRESSURE: 42361000 -801.595 -215.436 -112.576 -177.813 -91.3857 -40.4131 -310.791 -334.233 -331.832 PRESSAVG: 42361000 7.43888 4.19079 11.7208 4.19079 -30.7007 -52.5537 11.7208 -52.5537 11.7371 GPRESSAVG: 42361000 6.65065 2.0052 11.5124 2.35718 -30.8794 -52.5385 12.388 -52.1109 11.2597 TIMING: 42361000 CPU: 35575.3, 0.00967015/step Wall: 35575.3, 0.00967015/step, 20.5195 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42361000 1955.6852 10494.6533 6897.9459 82.9311 -81501.3044 524.5256 0.0000 0.0000 24037.1671 -37508.3963 305.4674 -61545.5634 -37330.1986 308.9441 -420.3952 -408.2709 350509.3284 -3.8416 -4.3230 PRESSURE: 42361500 156.657 -124.092 76.8539 -124.092 85.9043 202.63 76.8539 202.63 230.672 GPRESSURE: 42361500 243.901 72.6373 202.966 -238.186 235.233 184.198 11.9818 384.845 133.07 PRESSAVG: 42361500 -42.0288 -53.778 52.2715 -53.778 23.4299 -85.2536 52.2715 -85.2536 4.24541 GPRESSAVG: 42361500 -41.7798 -49.8075 51.7013 -51.3413 21.3993 -86.368 51.1037 -83.2972 5.19918 TIMING: 42361500 CPU: 35580.1, 0.00966371/step Wall: 35580.1, 0.00966371/step, 20.5045 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42361500 1933.5125 10478.5977 6870.1185 95.0178 -81568.5572 571.7225 0.0000 0.0000 24532.6442 -37086.9441 311.7640 -61619.5883 -36917.8875 309.7949 157.7444 204.0683 348588.6112 -4.7845 -5.0604 PRESSURE: 42362000 -198.83 86.5368 317.543 86.5368 -379.285 -121.595 317.543 -121.595 105.622 GPRESSURE: 42362000 -303.125 200.475 272.656 15.2078 -380.756 -108.11 301.015 -151.289 285.681 PRESSAVG: 42362000 -4.52898 -55.9106 26.7695 -55.9106 18.2274 -16.7463 26.7695 -16.7463 9.86087 GPRESSAVG: 42362000 -4.6774 -58.6136 26.1848 -51.6365 20.1897 -18.2813 28.5405 -16.7389 10.3293 TIMING: 42362000 CPU: 35585, 0.00976134/step Wall: 35585, 0.00976134/step, 20.7103 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42362000 1871.9791 10335.0411 6875.3994 82.4799 -81147.0237 354.0929 0.0000 0.0000 24447.4086 -37180.6228 310.6808 -61628.0313 -36992.2707 309.7543 -157.4978 -132.7337 349935.8380 7.8531 8.6139 PRESSURE: 42362500 -78.0857 -147.33 2.97244 -147.33 -233.758 -311.845 2.97244 -311.845 567.485 GPRESSURE: 42362500 59.4645 152.109 52.886 -146.024 -363.313 -243.671 -158.096 -152.408 609.709 PRESSAVG: 42362500 -7.34229 5.85511 59.4214 5.85511 -31.9285 -77.068 59.4214 -77.068 20.2177 GPRESSAVG: 42362500 -6.23927 8.93993 60.2835 2.96317 -31.2779 -77.7704 58.9895 -76.0867 22.3121 TIMING: 42362500 CPU: 35589.9, 0.00974065/step Wall: 35589.9, 0.00974065/step, 20.6651 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42362500 1923.3501 10460.8463 6815.0442 91.6627 -81432.3839 691.9867 0.0000 0.0000 24364.4245 -37085.0693 309.6263 -61449.4938 -36914.6345 309.9889 85.2138 101.9536 350196.6206 -6.3510 -5.0684 LDB: ============= START OF LOAD BALANCING ============== 35592 LDB: ============== END OF LOAD BALANCING =============== 35592 LDB: =============== DONE WITH MIGRATION ================ 35592 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35592.4 LDB: Largest compute 2465 load 0.045100 is 13.7% of average load 0.329376 LDB: Average compute 0.012447 is 3.8% of average load 0.329376 LDB: TIME 35592.4 LOAD: AVG 0.329376 MAX 0.354049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35592.4 LOAD: AVG 0.329376 MAX 0.354049 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35592.4 LOAD: AVG 0.329376 MAX 0.348737 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35592.4 LDB: =============== DONE WITH MIGRATION ================ 35592.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42363000 -182.604 -94.2124 23.8833 -94.2124 -452.115 -175.911 23.8833 -175.911 149.065 GPRESSURE: 42363000 -123.836 -2.95911 -70.9233 -42.7194 -270.255 -225.351 -51.313 -260.611 -28.0163 PRESSAVG: 42363000 77.2186 -30.4091 39.0662 -30.4091 -43.6356 -17.0988 39.0662 -17.0988 -15.8315 GPRESSAVG: 42363000 79.0909 -31.0896 38.6945 -29.668 -43.7373 -16.4109 41.1621 -15.7778 -14.5052 TIMING: 42363000 CPU: 35594.7, 0.00966629/step Wall: 35594.7, 0.00966629/step, 20.506 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42363000 1868.0914 10323.8924 6882.2567 99.0654 -81234.3086 413.7323 0.0000 0.0000 24624.0040 -37023.2665 312.9250 -61647.2706 -36845.4110 310.8693 -161.8846 -140.7025 349619.9152 5.9172 6.9495 PRESSURE: 42363500 151.104 125.546 -90.3345 125.546 -276.879 102.629 -90.3345 102.629 -399.64 GPRESSURE: 42363500 171.835 216.014 -374.078 22.2956 -215.005 203.284 72.2614 303.283 -408.455 PRESSAVG: 42363500 16.5229 -63.1047 15.05 -63.1047 -47.5628 14.3905 15.05 14.3905 -8.20161 GPRESSAVG: 42363500 15.3429 -60.4156 13.4578 -63.1708 -47.715 15.0319 14.4882 13.6064 -9.00381 TIMING: 42363500 CPU: 35599.5, 0.00958316/step Wall: 35599.5, 0.00958316/step, 20.3283 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42363500 1907.7073 10382.0010 6924.0592 91.5385 -81445.1998 566.4839 0.0000 0.0000 24578.1172 -36995.2926 312.3419 -61573.4098 -36816.1882 310.5692 -175.1382 -150.5419 350913.0103 -13.0805 -13.7920 PRESSURE: 42364000 118.48 72.7211 13.0437 72.7211 -6.73425 11.2961 13.0437 11.2961 129.787 GPRESSURE: 42364000 176.963 147.739 0.116071 157.623 122.043 -223.721 83.1406 182.835 -32.4505 PRESSAVG: 42364000 -22.5558 -89.6083 5.86597 -89.6083 -21.1955 34.6555 5.86597 34.6555 -1.14933 GPRESSAVG: 42364000 -22.0955 -89.6853 6.84577 -91.0083 -21.9756 33.5257 6.39057 35.9115 -1.07543 TIMING: 42364000 CPU: 35604.3, 0.00970077/step Wall: 35604.3, 0.00970077/step, 20.5764 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42364000 1876.1357 10348.7824 6891.1457 85.3084 -81605.1767 672.8701 0.0000 0.0000 24382.1751 -37348.7592 309.8519 -61730.9343 -37165.0080 309.6631 80.5108 88.8517 349222.8618 -14.9669 -15.0488 LDB: ============= START OF LOAD BALANCING ============== 35607.5 LDB: ============== END OF LOAD BALANCING =============== 35607.5 LDB: =============== DONE WITH MIGRATION ================ 35607.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35607.9 LDB: Largest compute 2465 load 0.043401 is 13.2% of average load 0.328545 LDB: Average compute 0.012437 is 3.8% of average load 0.328545 LDB: TIME 35607.9 LOAD: AVG 0.328545 MAX 0.350652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35607.9 LOAD: AVG 0.328545 MAX 0.350652 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35607.9 LOAD: AVG 0.328545 MAX 0.346718 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35607.9 LDB: =============== DONE WITH MIGRATION ================ 35607.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42364500 620.648 -108.996 -155.518 -108.996 350.177 43.0772 -155.518 43.0772 298.324 GPRESSURE: 42364500 637.038 48.2278 -80.0449 -24.4679 242.703 -38.7015 -250.585 77.7223 455.538 PRESSAVG: 42364500 30.3993 16.0374 11.3602 16.0374 -51.75 17.2375 11.3602 17.2375 2.19373 GPRESSAVG: 42364500 31.8071 17.4481 11.1616 15.592 -51.6803 17.673 10.3828 16.0553 3.05612 TIMING: 42364500 CPU: 35609.1, 0.00961146/step Wall: 35609.1, 0.00961147/step, 20.3857 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42364500 1906.8791 10397.4123 6920.8062 83.9498 -81648.3000 660.8421 0.0000 0.0000 24461.4845 -37216.9259 310.8597 -61678.4105 -37030.6582 309.2868 423.0498 445.0930 348347.5805 -6.3856 -5.6057 PRESSURE: 42365000 250.982 -18.4191 146.74 -18.4191 384.786 -74.7247 146.74 -74.7247 115.45 GPRESSURE: 42365000 259.084 -271.293 108.022 -130.836 386.902 10.4873 12.7464 -64.7922 181.998 PRESSAVG: 42365000 -11.7199 4.43253 -17.2367 4.43253 5.54469 45.0029 -17.2367 45.0029 22.232 GPRESSAVG: 42365000 -11.3578 4.57402 -17.3628 4.59766 5.05912 46.5855 -17.5183 43.7108 22.1716 TIMING: 42365000 CPU: 35614, 0.0096807/step Wall: 35614, 0.0096807/step, 20.5312 hours remaining, 3932.792969 MB of memory 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 1919.6949 10432.1975 6886.6450 89.4303 -81744.2586 662.2801 0.0000 0.0000 24530.3000 -37223.7108 311.7342 -61754.0108 -37045.7169 310.0521 250.4060 275.9945 348622.2480 5.3523 5.2910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42365000 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: 42365500 -121.27 -255.176 210.513 -255.176 -297.497 27.0335 210.513 27.0335 -98.9593 GPRESSURE: 42365500 -6.24842 -192.352 85.3376 -88.5951 -285.967 -31.7678 143.757 -81.2473 -189.744 PRESSAVG: 42365500 11.7082 22.1524 -31.7208 22.1524 -5.80462 39.9674 -31.7208 39.9674 -14.0874 GPRESSAVG: 42365500 13.5766 21.6228 -31.7519 22.0428 -6.00515 38.0206 -30.0787 39.252 -13.9716 TIMING: 42365500 CPU: 35618.9, 0.00976216/step Wall: 35618.9, 0.00976216/step, 20.7026 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42365500 1882.1098 10438.8349 6833.9568 105.5412 -81320.9669 619.5846 0.0000 0.0000 24243.4889 -37197.4507 308.0894 -61440.9396 -37012.4228 309.9672 -172.5755 -160.6530 350521.0243 -2.7279 -2.1334 LDB: ============= START OF LOAD BALANCING ============== 35623 LDB: ============== END OF LOAD BALANCING =============== 35623 LDB: =============== DONE WITH MIGRATION ================ 35623 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35623.4 LDB: Largest compute 100 load 0.044078 is 13.3% of average load 0.330647 LDB: Average compute 0.012463 is 3.8% of average load 0.330647 LDB: TIME 35623.4 LOAD: AVG 0.330647 MAX 0.363388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35623.4 LOAD: AVG 0.330647 MAX 0.363388 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35623.4 LOAD: AVG 0.330647 MAX 0.350036 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35623.4 LDB: =============== DONE WITH MIGRATION ================ 35623.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42366000 -272.479 46.304 -290.716 46.304 -620.173 -109.977 -290.716 -109.977 198.497 GPRESSURE: 42366000 -228.017 -7.42738 -338.841 33.3152 -452.634 -85.416 -72.1594 -148.713 40.7584 PRESSAVG: 42366000 59.6032 24.1126 -49.7096 24.1126 -57.078 -15.4112 -49.7096 -15.4112 -2.87172 GPRESSAVG: 42366000 59.2712 24.1739 -50.6174 24.5817 -57.5676 -15.5194 -47.7095 -18.6171 -3.42388 TIMING: 42366000 CPU: 35623.7, 0.00973217/step Wall: 35623.7, 0.00973217/step, 20.6376 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42366000 1897.3582 10381.1434 6895.4748 83.7771 -81482.5368 513.6076 0.0000 0.0000 24441.9445 -37269.2312 310.6114 -61711.1757 -37080.7493 309.9426 -231.3850 -213.2975 350239.7530 -0.1155 -0.5734 PRESSURE: 42366500 -211.438 -89.633 -370.624 -89.633 -109.971 -105.194 -370.624 -105.194 -178.811 GPRESSURE: 42366500 -193.912 53.3991 -251.118 -14.4726 -67.5663 -84.1554 -362.441 -4.824 -184.785 PRESSAVG: 42366500 23.6071 -75.1585 25.5205 -75.1585 16.9946 -29.7536 25.5205 -29.7536 -19.7449 GPRESSAVG: 42366500 23.8224 -74.4072 27.0427 -73.7014 16.4091 -28.2429 25.2571 -29.808 -18.9768 TIMING: 42366500 CPU: 35628.6, 0.00970378/step Wall: 35628.6, 0.00970378/step, 20.5761 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42366500 1946.8778 10559.1704 6848.2215 88.9031 -81691.8129 662.9630 0.0000 0.0000 24234.6105 -37351.0666 307.9766 -61585.6771 -37176.9847 309.4800 -166.7399 -148.7545 349426.1703 6.9523 7.0849 PRESSURE: 42367000 -773.849 12.5558 -156.304 12.5558 -577.455 -45.4119 -156.304 -45.4119 -660.598 GPRESSURE: 42367000 -766.275 116.214 -214.926 -68.2574 -654.197 -90.5243 -124.413 -25.2657 -591.188 PRESSAVG: 42367000 -15.0023 54.4553 2.25395 54.4553 36.3355 -99.3026 2.25395 -99.3026 16.0667 GPRESSAVG: 42367000 -14.9084 53.0648 2.54328 53.8577 36.875 -101.786 4.25464 -98.9171 15.7009 TIMING: 42367000 CPU: 35633.4, 0.00963802/step Wall: 35633.4, 0.00963802/step, 20.4353 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42367000 1914.2303 10500.9914 6902.2202 95.4200 -81482.2783 539.1964 0.0000 0.0000 24380.1633 -37150.0567 309.8263 -61530.2200 -36966.0339 309.8999 -670.6344 -670.5535 350700.6364 12.4666 12.5559 LDB: ============= START OF LOAD BALANCING ============== 35638.5 LDB: ============== END OF LOAD BALANCING =============== 35638.5 LDB: =============== DONE WITH MIGRATION ================ 35638.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35638.9 LDB: Largest compute 2465 load 0.048925 is 14.8% of average load 0.330000 LDB: Average compute 0.012455 is 3.8% of average load 0.330000 LDB: TIME 35638.9 LOAD: AVG 0.33 MAX 0.357463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35638.9 LOAD: AVG 0.33 MAX 0.357463 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35638.9 LOAD: AVG 0.33 MAX 0.349236 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35638.9 LDB: =============== DONE WITH MIGRATION ================ 35638.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42367500 41.3641 -256.668 -11.8346 -256.668 -40.4072 -154.291 -11.8346 -154.291 79.5937 GPRESSURE: 42367500 76.5818 -102.204 -56.3184 -171.791 5.58517 -179.123 5.0004 -108.732 86.0779 PRESSAVG: 42367500 -2.74026 36.0791 -28.096 36.0791 -48.4451 -26.0844 -28.096 -26.0844 -12.8923 GPRESSAVG: 42367500 -1.84272 34.7505 -29.3276 34.3598 -45.5403 -27.4284 -26.2008 -26.8789 -13.9201 TIMING: 42367500 CPU: 35638.2, 0.00969724/step Wall: 35638.2, 0.00969724/step, 20.5595 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42367500 1893.4751 10336.2564 6882.2165 79.8775 -81389.1844 597.4517 0.0000 0.0000 24460.0916 -37139.8157 310.8420 -61599.9072 -36954.8004 310.5079 26.8502 56.0816 350901.2445 -21.3592 -20.4344 PRESSURE: 42368000 -140.479 101.66 152.175 101.66 174.492 172.248 152.175 172.248 -23.6771 GPRESSURE: 42368000 -136.071 141.92 55.1091 19.5804 178.264 28.0447 359.858 161.258 8.68583 PRESSAVG: 42368000 -3.28389 47.9246 -10.15 47.9246 15.938 27.9815 -10.15 27.9815 24.4367 GPRESSAVG: 42368000 -3.9095 48.8586 -10.5445 47.7747 15.9718 26.1391 -11.2743 31.2452 23.4448 TIMING: 42368000 CPU: 35643, 0.00960501/step Wall: 35643, 0.00960501/step, 20.3626 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42368000 1907.1879 10497.7018 6853.0998 96.4963 -81456.4393 583.1876 0.0000 0.0000 24400.3593 -37118.4066 310.0829 -61518.7659 -36939.2541 310.4595 3.4454 16.9596 349982.2456 12.3636 11.8357 PRESSURE: 42368500 189.679 79.4024 128.572 79.4024 109.674 -432.783 128.572 -432.783 -298.222 GPRESSURE: 42368500 131.537 79.4293 -48.8023 96.7903 200.283 -461.279 -0.344576 -340.994 -309.039 PRESSAVG: 42368500 56.5318 -6.68485 -24.5933 -6.68485 -15.1322 -37.4329 -24.5933 -37.4329 -19.5507 GPRESSAVG: 42368500 56.7588 -6.67774 -24.4687 -7.91012 -15.0954 -37.0594 -25.222 -37.3685 -18.0071 TIMING: 42368500 CPU: 35647.9, 0.00967199/step Wall: 35647.9, 0.00967199/step, 20.5033 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42368500 1922.0871 10515.5069 6868.0418 107.9827 -81647.5999 656.7633 0.0000 0.0000 24503.5954 -37073.6227 311.3949 -61577.2181 -36894.0618 310.9604 0.3771 7.5936 350465.0777 7.2830 7.8854 LDB: ============= START OF LOAD BALANCING ============== 35653.9 LDB: ============== END OF LOAD BALANCING =============== 35653.9 LDB: =============== DONE WITH MIGRATION ================ 35653.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35654.3 LDB: Largest compute 2465 load 0.046566 is 14.2% of average load 0.328020 LDB: Average compute 0.012410 is 3.8% of average load 0.328020 LDB: TIME 35654.3 LOAD: AVG 0.32802 MAX 0.3512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35654.3 LOAD: AVG 0.32802 MAX 0.3512 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35654.3 LOAD: AVG 0.32802 MAX 0.347363 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35654.3 LDB: =============== DONE WITH MIGRATION ================ 35654.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42369000 -336.882 -101.156 -6.66793 -101.156 -318.708 221.026 -6.66793 221.026 196.069 GPRESSURE: 42369000 -252.346 -59.5686 189.698 -23.3619 -266.745 59.64 -157.348 150.651 112.107 PRESSAVG: 42369000 -9.91764 16.0128 -52.5537 16.0128 2.19356 -23.4415 -52.5537 -23.4415 -14.6351 GPRESSAVG: 42369000 -8.89386 17.2509 -51.9555 16.3226 1.92744 -24.6572 -53.6452 -22.3093 -15.044 TIMING: 42369000 CPU: 35652.7, 0.00964629/step Wall: 35652.7, 0.00964629/step, 20.4475 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42369000 1849.6503 10406.6907 6889.4623 84.7991 -81332.2862 607.4053 0.0000 0.0000 24383.3942 -37110.8843 309.8673 -61494.2784 -36922.8721 310.6505 -153.1739 -135.6613 351525.3930 -7.4531 -7.3368 PRESSURE: 42369500 -265.145 -305.081 165.637 -305.081 20.5646 241.001 165.637 241.001 105.835 GPRESSURE: 42369500 -134.437 -229.462 117.064 -405.033 23.9374 87.1675 -18.2284 342.288 4.86046 PRESSAVG: 42369500 37.0305 -11.9261 -27.9702 -11.9261 -34.0073 35.4429 -27.9702 35.4429 31.5436 GPRESSAVG: 42369500 35.1832 -10.6213 -26.1259 -11.5921 -33.2256 33.1667 -28.2763 35.0993 33.2692 TIMING: 42369500 CPU: 35657.5, 0.00955671/step Wall: 35657.5, 0.00955671/step, 20.2562 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42369500 1883.9166 10539.0512 6941.0588 96.8581 -81427.8931 793.7970 0.0000 0.0000 24495.2812 -36677.9303 311.2892 -61173.2115 -36509.1794 311.2802 -46.2483 -35.2130 350955.6283 11.5223 11.7422 PRESSURE: 42370000 -322.578 8.5004 -207.972 8.5004 -162.708 -73.4543 -207.972 -73.4543 -367.557 GPRESSURE: 42370000 -332.976 84.1289 -131.628 -65.1931 -133.25 -88.265 -95.4794 -128.784 -356.551 PRESSAVG: 42370000 -24.5441 20.668 -50.1425 20.668 50.2853 12.2156 -50.1425 12.2156 15.2703 GPRESSAVG: 42370000 -23.309 23.7319 -50.2192 18.1256 49.633 12.4852 -48.1024 10.4895 14.7179 TIMING: 42370000 CPU: 35662.3, 0.00963684/step Wall: 35662.3, 0.00963684/step, 20.4247 hours remaining, 3932.792969 MB of memory 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 1934.2129 10427.1908 6867.0045 99.9240 -81362.2641 546.8975 0.0000 0.0000 24564.1402 -36922.8942 312.1643 -61487.0344 -36738.9743 312.0483 -284.2811 -274.2590 349999.5285 13.6705 13.6806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42370000 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: 42370500 350.691 59.7923 -137.431 59.7923 269.996 309.641 -137.431 309.641 -116.708 GPRESSURE: 42370500 376.969 112.979 -139.215 29.6129 423.473 177.692 -260.477 235.091 -194.723 PRESSAVG: 42370500 -46.4461 44.338 -46.6661 44.338 67.786 80.8243 -46.6661 80.8243 -5.47531 GPRESSAVG: 42370500 -45.6082 42.478 -47.2231 44.5749 70.0933 81.5963 -48.0645 81.8568 -5.76782 TIMING: 42370500 CPU: 35667.1, 0.00960697/step Wall: 35667.1, 0.00960697/step, 20.3601 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42370500 1956.4429 10392.8200 6930.7689 84.1178 -81592.6965 907.2286 0.0000 0.0000 24368.5138 -36952.8045 309.6782 -61321.3183 -36778.5520 310.9468 167.9931 201.9063 351278.3512 5.2882 6.2391 LDB: ============= START OF LOAD BALANCING ============== 35669.3 LDB: ============== END OF LOAD BALANCING =============== 35669.3 LDB: =============== DONE WITH MIGRATION ================ 35669.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35669.7 LDB: Largest compute 2560 load 0.044498 is 13.5% of average load 0.328629 LDB: Average compute 0.012400 is 3.8% of average load 0.328629 LDB: TIME 35669.7 LOAD: AVG 0.328629 MAX 0.354533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35669.7 LOAD: AVG 0.328629 MAX 0.354533 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35669.7 LOAD: AVG 0.328629 MAX 0.348163 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35669.7 LDB: =============== DONE WITH MIGRATION ================ 35669.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42371000 -258.754 400.814 28.2107 400.814 -519.402 193.965 28.2107 193.965 10.5184 GPRESSURE: 42371000 -350.705 136.507 48.2143 264.226 -404.675 167.389 71.7258 116.17 89.9953 PRESSAVG: 42371000 42.8443 -20.8552 16.2126 -20.8552 -32.3531 5.26772 16.2126 5.26772 16.6179 GPRESSAVG: 42371000 41.3291 -19.6839 18.0196 -21.123 -32.0037 4.34844 13.6163 7.03251 15.9076 TIMING: 42371000 CPU: 35671.9, 0.00965411/step Wall: 35671.9, 0.00965411/step, 20.4587 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42371000 1890.0998 10610.5905 6962.9004 99.4234 -81283.3014 587.6118 0.0000 0.0000 24386.0895 -36746.5860 309.9016 -61132.6755 -36572.2971 311.8272 -255.8791 -221.7948 351333.3557 9.0364 8.4110 PRESSURE: 42371500 147.363 180.966 35.5126 180.966 -79.2405 121.056 35.5126 121.056 71.6988 GPRESSURE: 42371500 149.053 219.19 -27.7263 70.0512 -94.2643 58.7842 -51.5005 245.986 121.898 PRESSAVG: 42371500 8.56909 -12.4475 54.209 -12.4475 21.0268 -5.19046 54.209 -5.19046 18.8449 GPRESSAVG: 42371500 8.87213 -11.1696 54.5202 -12.51 20.2336 -5.93916 56.5245 -6.18799 19.1133 TIMING: 42371500 CPU: 35676.8, 0.00966874/step Wall: 35676.8, 0.00966874/step, 20.4883 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42371500 1916.2444 10508.4488 6885.1101 98.3247 -81441.4380 676.1214 0.0000 0.0000 24435.1644 -36922.0242 310.5252 -61357.1885 -36745.8456 311.8253 46.6071 58.8954 351827.0109 16.1469 16.0730 PRESSURE: 42372000 -435.413 28.0245 63.7768 28.0245 -122.042 -54.946 63.7768 -54.946 -171.18 GPRESSURE: 42372000 -217.934 208.661 -109.623 81.5455 -183.612 -52.4968 196.063 86.0809 -315.559 PRESSAVG: 42372000 24.7953 -48.9997 20.818 -48.9997 43.5413 63.9235 20.818 63.9235 -22.1195 GPRESSAVG: 42372000 24.2986 -48.7901 18.6442 -50.2887 44.1689 62.8884 20.7688 66.4862 -20.5634 TIMING: 42372000 CPU: 35681.6, 0.00961392/step Wall: 35681.6, 0.00961392/step, 20.3708 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42372000 1909.1453 10440.0919 6939.7780 103.5733 -81247.1427 486.2448 0.0000 0.0000 24355.9786 -37012.3309 309.5189 -61368.3094 -36829.7706 310.5269 -242.8784 -239.0353 350013.2490 15.4057 15.9680 LDB: ============= START OF LOAD BALANCING ============== 35684.7 LDB: ============== END OF LOAD BALANCING =============== 35684.7 LDB: =============== DONE WITH MIGRATION ================ 35684.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35685.1 LDB: Largest compute 2560 load 0.044582 is 13.5% of average load 0.329116 LDB: Average compute 0.012423 is 3.8% of average load 0.329116 LDB: TIME 35685.1 LOAD: AVG 0.329116 MAX 0.355824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35685.1 LOAD: AVG 0.329116 MAX 0.355824 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35685.1 LOAD: AVG 0.329116 MAX 0.346918 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35685.1 LDB: =============== DONE WITH MIGRATION ================ 35685.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42372500 111.232 136.726 40.8992 136.726 628.767 -366.04 40.8992 -366.04 -303.995 GPRESSURE: 42372500 198.97 100.55 -10.5469 44.1447 679.198 -109.825 33.4304 -396.491 -398.7 PRESSAVG: 42372500 -53.7109 -29.7441 -45.0828 -29.7441 30.7283 -0.32282 -45.0828 -0.32282 -20.085 GPRESSAVG: 42372500 -52.9409 -31.1678 -45.5747 -30.1989 31.5927 1.47827 -44.894 -1.98557 -20.1927 TIMING: 42372500 CPU: 35686.4, 0.00965712/step Wall: 35686.4, 0.00965712/step, 20.461 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42372500 1840.8177 10467.7443 6897.6580 81.7287 -81906.7786 872.9367 0.0000 0.0000 24267.9823 -37477.9110 308.4007 -61745.8933 -37301.9916 309.1607 145.3347 159.8227 348619.1390 -14.3559 -13.8470 PRESSURE: 42373000 -68.8447 72.8322 312.123 72.8322 -59.5233 -82.2168 312.123 -82.2168 -470.295 GPRESSURE: 42373000 -63.3752 94.3693 234.478 86.647 -0.55603 33.6447 480.878 91.2088 -428.87 PRESSAVG: 42373000 -109.402 -72.4497 18.3481 -72.4497 33.3295 7.04671 18.3481 7.04671 -4.06996 GPRESSAVG: 42373000 -109.022 -71.6773 17.6437 -73.3412 33.0097 5.10057 19.0957 8.29498 -4.76274 TIMING: 42373000 CPU: 35691.2, 0.00963211/step Wall: 35691.2, 0.00963211/step, 20.4067 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42373000 1973.2715 10298.7381 6878.7842 91.1472 -81546.4643 729.8408 0.0000 0.0000 24546.6067 -37028.0757 311.9415 -61574.6825 -36847.6107 309.2113 -199.5543 -164.2672 351701.0993 -26.7143 -26.9252 PRESSURE: 42373500 369.007 -158.164 -288.585 -158.164 538.545 36.8394 -288.585 36.8394 -285.903 GPRESSURE: 42373500 520.996 -213.983 -432.167 25.7927 582.495 92.3027 -60.6465 -3.83739 -389.594 PRESSAVG: 42373500 27.2294 -72.2608 -25.7594 -72.2608 11.1863 19.1126 -25.7594 19.1126 7.03001 GPRESSAVG: 42373500 26.8686 -73.1393 -24.9042 -70.1885 8.40533 20.372 -26.5513 20.5211 8.24163 TIMING: 42373500 CPU: 35696.1, 0.0097156/step Wall: 35696.1, 0.0097156/step, 20.5822 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42373500 1914.1786 10411.6129 6928.9699 92.6335 -81479.6494 809.7045 0.0000 0.0000 24509.8961 -36812.6538 311.4749 -61322.5499 -36617.3218 310.8710 207.2160 237.9655 349185.3455 15.1486 14.5052 LDB: ============= START OF LOAD BALANCING ============== 35700.2 LDB: ============== END OF LOAD BALANCING =============== 35700.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35700.2 LDB: ============= START OF LOAD BALANCING ============== 35700.6 LDB: Largest compute 2465 load 0.042990 is 13.1% of average load 0.328175 LDB: Average compute 0.012401 is 3.8% of average load 0.328175 LDB: TIME 35700.6 LOAD: AVG 0.328175 MAX 0.351519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35700.6 LOAD: AVG 0.328175 MAX 0.351519 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35700.6 LOAD: AVG 0.328175 MAX 0.347547 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35700.6 LDB: =============== DONE WITH MIGRATION ================ 35700.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42374000 21.8805 26.5656 -160.758 26.5656 256.725 57.5397 -160.758 57.5397 -21.2296 GPRESSURE: 42374000 61.2991 -21.1748 -269.487 63.2491 194.645 113.812 -113.191 -24.021 -9.60002 PRESSAVG: 42374000 9.15215 5.29284 -69.5449 5.29284 -26.5034 -38.729 -69.5449 -38.729 -19.4624 GPRESSAVG: 42374000 8.85766 4.64454 -70.9137 3.46643 -26.1038 -39.4069 -72.5338 -38.764 -20.0227 TIMING: 42374000 CPU: 35700.9, 0.00973931/step Wall: 35700.9, 0.00973931/step, 20.6311 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42374000 1916.4435 10296.0742 6913.9681 72.3995 -81387.4944 820.3065 0.0000 0.0000 24254.2433 -37114.0592 308.2261 -61368.3026 -36946.9783 309.5894 85.7919 82.1146 351694.1223 -12.2712 -12.4229 PRESSURE: 42374500 -175.076 -264.731 87.1914 -264.731 393.681 -232.44 87.1914 -232.44 -415.744 GPRESSURE: 42374500 -218.366 -233.253 86.5421 33.8222 364.799 -235.745 219.395 -82.7902 -326.157 PRESSAVG: 42374500 40.2772 19.8932 2.25272 19.8932 -34.4801 28.6951 2.25272 28.6951 -9.58533 GPRESSAVG: 42374500 38.6027 20.4188 1.42076 22.18 -33.0014 28.1199 5.83621 27.1591 -8.45071 TIMING: 42374500 CPU: 35705.8, 0.00978149/step Wall: 35705.8, 0.00978149/step, 20.7191 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42374500 1873.9641 10310.5789 6908.7027 85.4151 -81257.5666 699.4614 0.0000 0.0000 24362.0597 -37017.3847 309.5962 -61379.4445 -36833.7357 309.5785 -65.7128 -59.9080 351728.1441 -1.2627 -0.9498 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 305.774 216.755 161.428 216.755 352.698 66.0965 161.428 66.0965 270.962 GPRESSURE: 42375000 380.222 336.595 63.7919 77.1426 494.914 -103.357 298.453 52.8316 174.584 PRESSAVG: 42375000 -2.42635 18.7566 35.4458 18.7566 -44.8739 17.4706 35.4458 17.4706 -3.69019 GPRESSAVG: 42375000 -3.05277 17.8783 34.5122 19.0146 -45.001 17.42 35.6041 18.7485 -1.17335 TIMING: 42375000 CPU: 35710.7, 0.00971521/step Wall: 35710.7, 0.00971521/step, 20.5774 hours remaining, 3932.792969 MB of memory 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 1848.1409 10448.8080 6885.2398 86.1627 -81378.8451 731.0569 0.0000 0.0000 24413.1522 -36966.2845 310.2455 -61379.4367 -36797.0483 310.3527 309.8115 349.9069 350837.3960 -16.9968 -16.4090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42375000 LDB: ============= START OF LOAD BALANCING ============== 35715.8 LDB: ============== END OF LOAD BALANCING =============== 35715.8 LDB: =============== DONE WITH MIGRATION ================ 35715.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35716.1 LDB: Largest compute 2465 load 0.043420 is 13.2% of average load 0.329396 LDB: Average compute 0.012436 is 3.8% of average load 0.329396 LDB: TIME 35716.1 LOAD: AVG 0.329396 MAX 0.351645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35716.2 LOAD: AVG 0.329396 MAX 0.351645 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35716.2 LOAD: AVG 0.329396 MAX 0.348994 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35716.2 LDB: =============== DONE WITH MIGRATION ================ 35716.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42375500 -75.5419 -232.019 21.2593 -232.019 -355.392 112.523 21.2593 112.523 -182.927 GPRESSURE: 42375500 2.98643 -98.6699 -126.896 -218.688 -219.903 -66.2579 -98.27 119.464 -378.889 PRESSAVG: 42375500 31.703 -19.2173 -4.08774 -19.2173 6.10328 11.503 -4.08774 11.503 -2.39026 GPRESSAVG: 42375500 31.4605 -18.5334 -5.06006 -21.0216 4.97821 11.1145 -6.09049 11.8014 -3.76222 TIMING: 42375500 CPU: 35715.5, 0.0096546/step Wall: 35715.5, 0.0096546/step, 20.4476 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42375500 1914.4784 10427.5730 6859.8651 96.2364 -81353.8674 638.5364 0.0000 0.0000 24560.9971 -36856.1810 312.1243 -61417.1781 -36671.7126 310.5296 -204.6205 -198.6016 351550.4202 11.8053 10.8922 PRESSURE: 42376000 76.1999 281.577 -137.126 281.577 -59.1772 -235.797 -137.126 -235.797 -244.657 GPRESSURE: 42376000 84.0342 388.378 -79.72 273.152 36.757 -318.824 -43.8921 -44.9223 -225.476 PRESSAVG: 42376000 35.5644 -51.6464 -17.6152 -51.6464 -31.2296 9.29968 -17.6152 9.29968 0.277508 GPRESSAVG: 42376000 36.1685 -51.5969 -17.2273 -50.499 -31.6322 9.04556 -18.0827 9.05483 -1.72442 TIMING: 42376000 CPU: 35720.3, 0.00956321/step Wall: 35720.3, 0.00956321/step, 20.2527 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42376000 1880.5923 10308.6230 6866.3663 88.4347 -81449.6370 629.4026 0.0000 0.0000 24644.9439 -37031.2743 313.1912 -61676.2181 -36847.2505 310.6671 -75.8782 -34.8951 350871.9579 1.5375 0.9373 PRESSURE: 42376500 128.397 390.385 182.762 390.385 -393.94 255.233 182.762 255.233 -528.291 GPRESSURE: 42376500 203.974 184.561 101.527 307.84 -341.014 177.202 354.954 266.831 -550.963 PRESSAVG: 42376500 41.1597 -41.3085 -30.1644 -41.3085 -61.8474 47.6707 -30.1644 47.6707 -9.05656 GPRESSAVG: 42376500 40.9506 -43.311 -31.3569 -40.9025 -62.9495 48.6952 -28.5992 47.9301 -9.02352 TIMING: 42376500 CPU: 35725.1, 0.00955387/step Wall: 35725.1, 0.00955387/step, 20.2316 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42376500 1893.4402 10359.5160 6904.5960 85.1750 -81374.5874 443.8166 0.0000 0.0000 24221.8161 -37466.2275 307.8140 -61688.0436 -37280.6775 309.6386 -264.6113 -229.3345 350892.5778 -9.9147 -10.3408 LDB: ============= START OF LOAD BALANCING ============== 35731.1 LDB: ============== END OF LOAD BALANCING =============== 35731.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35731.1 LDB: ============= START OF LOAD BALANCING ============== 35731.5 LDB: Largest compute 2465 load 0.046187 is 14.0% of average load 0.330186 LDB: Average compute 0.012421 is 3.8% of average load 0.330186 LDB: TIME 35731.5 LOAD: AVG 0.330186 MAX 0.360274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35731.5 LOAD: AVG 0.330186 MAX 0.360274 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35731.5 LOAD: AVG 0.330186 MAX 0.349587 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35731.5 LDB: =============== DONE WITH MIGRATION ================ 35731.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42377000 21.7675 185.239 -119.668 185.239 135.706 501.617 -119.668 501.617 -412.845 GPRESSURE: 42377000 76.9004 172.5 -21.6484 509.642 56.935 450.624 -126.162 158.378 -341.682 PRESSAVG: 42377000 -38.5891 33.2056 28.7597 33.2056 25.8775 5.05748 28.7597 5.05748 -0.0349779 GPRESSAVG: 42377000 -37.7681 35.4247 28.7217 33.8791 26.402 6.17483 28.1393 3.14354 0.63543 TIMING: 42377000 CPU: 35729.9, 0.00962227/step Wall: 35729.9, 0.00962227/step, 20.3751 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42377000 1876.8197 10512.7929 6877.1347 98.1634 -81691.9356 724.6424 0.0000 0.0000 24515.0338 -37087.3489 311.5402 -61602.3826 -36911.3372 309.4900 -85.1237 -69.2824 350384.0290 -4.2489 -3.5769 PRESSURE: 42377500 -8.50257 1.66976 -224.043 1.66976 -225.942 11.1915 -224.043 11.1915 702.926 GPRESSURE: 42377500 -33.3124 30.4507 -250.273 -42.0786 -140.463 16.2272 -289.113 19.7171 696.527 PRESSAVG: 42377500 -15.9173 21.0365 -22.201 21.0365 -51.6999 -7.28084 -22.201 -7.28084 6.66518 GPRESSAVG: 42377500 -18.0616 21.7333 -21.887 20.2665 -51.5098 -7.65234 -23.4781 -6.47529 5.46215 TIMING: 42377500 CPU: 35734.7, 0.00958647/step Wall: 35734.7, 0.00958647/step, 20.298 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42377500 1941.5773 10486.2124 6901.2299 93.7787 -81564.3284 842.6026 0.0000 0.0000 24557.9720 -36740.9555 312.0859 -61298.9275 -36564.9326 311.3681 156.1605 174.2505 348847.1881 -20.3174 -21.3697 PRESSURE: 42378000 -233.466 12.8563 34.3778 12.8563 -34.4848 35.1274 34.3778 35.1274 -288.191 GPRESSURE: 42378000 -145.309 162.192 69.9502 -74.8171 -106.163 50.0384 -225.337 325.746 -271.928 PRESSAVG: 42378000 21.5074 -52.8134 29.514 -52.8134 47.0023 18.2656 29.514 18.2656 26.8591 GPRESSAVG: 42378000 22.903 -52.2196 28.2413 -51.3784 46.0792 17.5438 28.5371 19.3404 27.5525 TIMING: 42378000 CPU: 35739.5, 0.00954023/step Wall: 35739.5, 0.00954023/step, 20.1988 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42378000 1867.4248 10447.2844 6839.5079 85.3540 -81675.1430 668.9998 0.0000 0.0000 24453.1970 -37313.3751 310.7544 -61766.5721 -37144.6868 310.5355 -185.3804 -174.4665 349803.9559 31.7896 32.1782 PRESSURE: 42378500 17.5729 -26.6463 -182.611 -26.6463 193.535 190.236 -182.611 190.236 316.076 GPRESSURE: 42378500 109.993 -3.41917 -182.023 -76.5261 123.661 176.961 -98.1441 230.961 289.646 PRESSAVG: 42378500 65.7907 -15.0342 9.52317 -15.0342 -74.7963 37.5779 9.52317 37.5779 -27.3035 GPRESSAVG: 42378500 66.0204 -15.6633 9.42145 -15.117 -74.9401 38.1354 9.81079 39.5529 -27.45 TIMING: 42378500 CPU: 35744.3, 0.00960978/step Wall: 35744.3, 0.00960978/step, 20.3447 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42378500 1855.6409 10489.4444 6879.4422 97.4915 -81588.2102 774.8610 0.0000 0.0000 24208.0936 -37283.2366 307.6396 -61491.3302 -37108.2760 308.8696 175.7279 174.4333 349390.3624 -12.1030 -12.1232 LDB: ============= START OF LOAD BALANCING ============== 35746.4 LDB: ============== END OF LOAD BALANCING =============== 35746.4 LDB: =============== DONE WITH MIGRATION ================ 35746.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35746.8 LDB: Largest compute 2559 load 0.041160 is 12.5% of average load 0.328569 LDB: Average compute 0.012444 is 3.8% of average load 0.328569 LDB: TIME 35746.8 LOAD: AVG 0.328569 MAX 0.357786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35746.8 LOAD: AVG 0.328569 MAX 0.357786 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35746.8 LOAD: AVG 0.328569 MAX 0.347813 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35746.8 LDB: =============== DONE WITH MIGRATION ================ 35746.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42379000 -433.85 -320.305 -60.2409 -320.305 53.2782 -146.352 -60.2409 -146.352 -150.363 GPRESSURE: 42379000 -400.427 -267.506 33.7025 -372.384 216.613 -141.283 -27.6065 -134.581 -308.842 PRESSAVG: 42379000 -5.54059 -26.3629 -19.3849 -26.3629 -27.6351 2.2047 -19.3849 2.2047 9.36515 GPRESSAVG: 42379000 -5.89188 -24.1279 -19.4512 -26.8478 -28.0224 1.09312 -18.7183 2.50286 10.3 TIMING: 42379000 CPU: 35749, 0.00957467/step Wall: 35749, 0.00957467/step, 20.269 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42379000 1954.9599 10459.5010 6885.8232 89.8891 -81491.2019 609.8826 0.0000 0.0000 24567.4337 -36923.7123 312.2061 -61491.1461 -36743.5399 310.0995 -176.9785 -164.2187 350474.4174 -7.9368 -7.8714 PRESSURE: 42379500 -653.401 -207.381 214.223 -207.381 -606.696 493.363 214.223 493.363 -70.842 GPRESSURE: 42379500 -563.336 -73.3411 96.478 -170.714 -498.784 507.621 -45.0844 336.255 -191.9 PRESSAVG: 42379500 -34.3889 -20.6288 -3.37217 -20.6288 13.9359 -0.888175 -3.37217 -0.888175 -17.7987 GPRESSAVG: 42379500 -33.9837 -21.8344 -4.78417 -17.6184 15.6116 -0.0350392 -0.814816 -1.69574 -18.7337 TIMING: 42379500 CPU: 35753.9, 0.00961599/step Wall: 35753.9, 0.00961599/step, 20.3552 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42379500 1906.3010 10472.8599 6918.5535 84.0449 -81538.9151 684.6588 0.0000 0.0000 24459.4141 -37013.0830 310.8334 -61472.4971 -36831.9803 312.0816 -443.6463 -418.0066 351286.9083 -12.7506 -12.3686 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 201.42 160.658 -182.864 160.658 353.679 -115.095 -182.864 -115.095 234.337 GPRESSURE: 42380000 267.149 144.216 -159.762 200.549 348.125 -40.3193 -125.1 -248.595 262.825 PRESSAVG: 42380000 76.5805 -23.2035 23.5243 -23.2035 -78.9618 -5.37706 23.5243 -5.37706 5.46842 GPRESSAVG: 42380000 73.7069 -21.8516 23.5191 -25.5188 -79.3804 -5.95802 23.3329 -5.22388 7.20072 TIMING: 42380000 CPU: 35758.7, 0.00966982/step Wall: 35758.7, 0.00966982/step, 20.4678 hours remaining, 3932.792969 MB of memory 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 1898.0190 10390.1950 6836.1764 95.4478 -81730.5466 827.9517 0.0000 0.0000 24305.3561 -37377.4007 308.8756 -61682.7567 -37194.0535 309.6979 263.1456 292.6997 349078.3601 1.0290 0.5091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42380000 LDB: ============= START OF LOAD BALANCING ============== 35761.8 LDB: ============== END OF LOAD BALANCING =============== 35761.8 LDB: =============== DONE WITH MIGRATION ================ 35761.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35762.2 LDB: Largest compute 2560 load 0.044540 is 13.5% of average load 0.329116 LDB: Average compute 0.012477 is 3.8% of average load 0.329116 LDB: TIME 35762.2 LOAD: AVG 0.329116 MAX 0.36422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35762.2 LOAD: AVG 0.329116 MAX 0.36422 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35762.2 LOAD: AVG 0.329116 MAX 0.348169 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35762.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35762.2 PRESSURE: 42380500 -439.079 92.7056 236.032 92.7056 -602.475 -76.3458 236.032 -76.3458 380.399 GPRESSURE: 42380500 -405.309 31.0853 141.949 174.509 -586.227 -134.298 240.646 -255.276 362.579 PRESSAVG: 42380500 114.002 -42.5488 -13.9258 -42.5488 -10.2286 -13.7258 -13.9258 -13.7258 -7.89179 GPRESSAVG: 42380500 113.726 -45.0415 -13.8248 -42.1936 -11.1211 -14.3254 -13.0283 -13.6774 -9.14916 TIMING: 42380500 CPU: 35763.5, 0.00967605/step Wall: 35763.5, 0.00967605/step, 20.4796 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42380500 1914.5842 10348.6352 6836.0999 90.7641 -81321.8515 516.2296 0.0000 0.0000 24406.5661 -37208.9723 310.1618 -61615.5385 -37027.7971 309.7858 -220.3851 -209.6523 349713.7529 31.9605 31.1521 PRESSURE: 42381000 -392.317 -399.748 -187.926 -399.748 -223.793 215.041 -187.926 215.041 -191.025 GPRESSURE: 42381000 -378.738 -150.884 -271.684 -286.216 -182.153 215.473 -148.624 209.97 -161.682 PRESSAVG: 42381000 2.42101 25.458 16.4388 25.458 0.179678 10.6226 16.4388 10.6226 12.1968 GPRESSAVG: 42381000 0.611625 26.1259 17.1199 26.1385 1.18257 10.0809 16.4615 10.0784 12.8458 TIMING: 42381000 CPU: 35768.3, 0.00958351/step Wall: 35768.3, 0.00958351/step, 20.2824 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42381000 1915.6999 10416.6340 6852.6763 88.8274 -81831.8088 935.8293 0.0000 0.0000 24263.8420 -37358.2998 308.3481 -61622.1419 -37181.7381 309.6902 -269.0449 -240.8578 350399.6020 4.9325 4.8800 PRESSURE: 42381500 -152.428 115.388 -330.149 115.388 -59.9823 -73.8847 -330.149 -73.8847 -348.409 GPRESSURE: 42381500 5.49691 -163.696 -268.847 267.782 -174.817 -233.144 -576.371 -103.169 -400.437 PRESSAVG: 42381500 -28.9096 57.4238 -3.88256 57.4238 88.2486 32.1949 -3.88256 32.1949 16.5512 GPRESSAVG: 42381500 -28.6426 57.6985 -3.14548 56.4458 86.3899 31.2462 -5.48186 34.5258 15.8297 TIMING: 42381500 CPU: 35773.1, 0.00954726/step Wall: 35773.1, 0.00954726/step, 20.2044 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42381500 1880.7015 10457.6060 6866.6806 99.6678 -81346.1442 493.6589 0.0000 0.0000 24420.8607 -37126.9686 310.3435 -61547.8293 -36947.0891 310.5734 -186.9397 -189.9193 350548.4092 25.2967 24.5257 LDB: ============= START OF LOAD BALANCING ============== 35777.2 LDB: ============== END OF LOAD BALANCING =============== 35777.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35777.2 LDB: ============= START OF LOAD BALANCING ============== 35777.6 LDB: Largest compute 78 load 0.041614 is 12.6% of average load 0.329989 LDB: Average compute 0.012450 is 3.8% of average load 0.329989 LDB: TIME 35777.6 LOAD: AVG 0.329989 MAX 0.357844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35777.6 LOAD: AVG 0.329989 MAX 0.357844 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35777.6 LOAD: AVG 0.329989 MAX 0.349503 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35777.6 LDB: =============== DONE WITH MIGRATION ================ 35777.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42382000 -48.6203 136.254 -276.46 136.254 153.624 -266.531 -276.46 -266.531 243.526 GPRESSURE: 42382000 88.483 197.215 -343.425 -3.04079 127.529 -189.081 -160.915 -226.412 231.021 PRESSAVG: 42382000 -37.0053 -29.681 15.4779 -29.681 40.3413 3.65229 15.4779 3.65229 15.1903 GPRESSAVG: 42382000 -38.8752 -30.1825 16.2201 -30.321 40.6559 5.92072 15.9616 4.30165 14.7575 TIMING: 42382000 CPU: 35777.9, 0.00958659/step Wall: 35777.9, 0.00958659/step, 20.2863 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42382000 2008.5755 10503.2941 6867.3374 90.2326 -81575.5593 767.0105 0.0000 0.0000 24339.8885 -36999.2207 309.3145 -61339.1092 -36834.1627 311.3235 116.1763 149.0110 350998.2644 6.1754 5.5127 PRESSURE: 42382500 497.953 62.4421 -43.9148 62.4421 218.319 352.034 -43.9148 352.034 -94.2261 GPRESSURE: 42382500 297.299 -62.2472 -159.194 -55.8464 313.024 456.572 105.84 302.236 -14.9993 PRESSAVG: 42382500 23.0051 26.0409 19.759 26.0409 -5.87479 -7.60627 19.759 -7.60627 3.27194 GPRESSAVG: 42382500 22.2848 28.1357 20.5662 24.3289 -5.01506 -9.49532 19.7519 -9.78689 2.16419 TIMING: 42382500 CPU: 35782.7, 0.00957926/step Wall: 35782.7, 0.00957926/step, 20.2695 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42382500 1917.5265 10532.5418 6868.4899 84.1829 -81516.2259 595.1195 0.0000 0.0000 24372.2293 -37146.1360 309.7255 -61518.3653 -36971.7789 310.1978 207.3488 198.4413 350278.9413 6.8007 6.4780 PRESSURE: 42383000 -198.314 67.3744 -13.0754 67.3744 -507.599 124.053 -13.0754 124.053 -436.87 GPRESSURE: 42383000 -144.41 -37.0326 44.5208 -49.9179 -584.723 -46.8958 -83.4912 41.1619 -329.093 PRESSAVG: 42383000 13.9169 25.3015 42.1862 25.3015 38.1407 -8.86373 42.1862 -8.86373 -12.7779 GPRESSAVG: 42383000 14.5292 23.4182 41.5669 23.885 37.7674 -10.483 40.7485 -6.92307 -11.3998 TIMING: 42383000 CPU: 35787.5, 0.00963922/step Wall: 35787.5, 0.00963922/step, 20.395 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42383000 1918.3474 10454.6962 6944.1025 80.4093 -81357.2753 362.4283 0.0000 0.0000 24404.4940 -37192.7975 310.1355 -61597.2916 -37015.9112 310.3426 -380.9276 -352.7418 350762.5677 13.0933 13.6323 LDB: ============= START OF LOAD BALANCING ============== 35792.6 LDB: ============== END OF LOAD BALANCING =============== 35792.6 LDB: =============== DONE WITH MIGRATION ================ 35792.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35793 LDB: Largest compute 109 load 0.041587 is 12.6% of average load 0.330340 LDB: Average compute 0.012446 is 3.8% of average load 0.330340 LDB: TIME 35793 LOAD: AVG 0.33034 MAX 0.348104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35793 LOAD: AVG 0.33034 MAX 0.348104 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35793 LOAD: AVG 0.33034 MAX 0.348104 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35793 LDB: =============== DONE WITH MIGRATION ================ 35793 Info: useSync: 1 useProxySync: 0 PRESSURE: 42383500 -125.452 37.8186 363.579 37.8186 -64.5759 -6.66928 363.579 -6.66928 -57.3774 GPRESSURE: 42383500 -71.9949 34.7612 336.769 55.7313 32.6554 -41.4298 242.444 73.7505 -78.3263 PRESSAVG: 42383500 9.76587 -24.9846 18.9094 -24.9846 31.1771 -39.6792 18.9094 -39.6792 -14.6391 GPRESSAVG: 42383500 12.1569 -23.9716 20.7423 -26.0851 31.1595 -39.2813 19.2608 -38.1334 -13.9698 TIMING: 42383500 CPU: 35792.3, 0.00967466/step Wall: 35792.3, 0.00967466/step, 20.4686 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42383500 1855.3069 10297.5049 6901.0839 79.5253 -81432.8602 569.5205 0.0000 0.0000 24584.5180 -37145.4009 312.4233 -61729.9189 -36967.4836 310.5527 -82.4684 -39.2219 350073.1300 8.7680 9.7822 PRESSURE: 42384000 -392.843 -50.8468 438.686 -50.8468 162.052 68.6739 438.686 68.6739 -286.583 GPRESSURE: 42384000 -289.854 -120.3 332.174 -184.74 164.174 170.744 229.836 45.4839 -315.866 PRESSAVG: 42384000 -31.0476 27.2864 59.6301 27.2864 76.8909 39.094 59.6301 39.094 26.5124 GPRESSAVG: 42384000 -31.4452 25.8304 58.6557 26.0737 77.6916 39.5086 57.1105 37.6958 25.8662 TIMING: 42384000 CPU: 35797.2, 0.00971826/step Wall: 35797.2, 0.00971826/step, 20.5595 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42384000 1939.5140 10378.7758 6947.7255 91.8146 -81659.9014 744.2480 0.0000 0.0000 24476.7614 -37081.0621 311.0539 -61557.8234 -36904.8232 310.6617 -172.4578 -147.1822 349698.9727 24.1186 24.0375 PRESSURE: 42384500 219.778 124.071 302.76 124.071 55.1015 212.009 302.76 212.009 115.579 GPRESSURE: 42384500 70.944 -58.7096 276.41 -24.6521 105.96 132.311 177.93 131.44 145.262 PRESSAVG: 42384500 23.2615 36.428 71.6259 36.428 -49.8273 -55.3146 71.6259 -55.3146 -2.472 GPRESSAVG: 42384500 24.1553 35.7183 73.0793 33.9641 -48.0549 -54.7784 73.3324 -52.2391 -2.30003 TIMING: 42384500 CPU: 35802, 0.00957602/step Wall: 35802, 0.00957602/step, 20.2573 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42384500 1907.6190 10461.7342 6898.7205 93.8646 -81336.1222 622.8196 0.0000 0.0000 24311.1365 -37040.2277 308.9491 -61351.3643 -36873.1943 310.0678 130.1528 107.3886 350293.6170 -9.6793 -8.7332 LDB: ============= START OF LOAD BALANCING ============== 35808 LDB: ============== END OF LOAD BALANCING =============== 35808 LDB: =============== DONE WITH MIGRATION ================ 35808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35808.4 LDB: Largest compute 2562 load 0.042269 is 12.8% of average load 0.329896 LDB: Average compute 0.012456 is 3.8% of average load 0.329896 LDB: TIME 35808.4 LOAD: AVG 0.329896 MAX 0.355462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35808.4 LOAD: AVG 0.329896 MAX 0.355462 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35808.4 LOAD: AVG 0.329896 MAX 0.349426 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35808.4 LDB: =============== DONE WITH MIGRATION ================ 35808.4 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 437.355 189.193 -4.48959 189.193 646.169 71.5713 -4.48959 71.5713 23.8805 GPRESSURE: 42385000 367.785 91.447 22.0476 82.0568 700.962 153.931 154.406 -16.9727 89.7525 PRESSAVG: 42385000 -58.2984 29.8707 32.5234 29.8707 8.98586 13.6264 32.5234 13.6264 -21.23 GPRESSAVG: 42385000 -60.4396 30.0183 32.8302 30.1527 8.95518 14.6563 30.4837 12.7681 -22.2523 TIMING: 42385000 CPU: 35806.8, 0.00966324/step Wall: 35806.8, 0.00966324/step, 20.4404 hours remaining, 3932.792969 MB of memory 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 1859.0970 10355.1658 6904.0524 93.4731 -81584.1889 681.6631 0.0000 0.0000 24416.9663 -37273.7712 310.2940 -61690.7375 -37099.0508 309.9214 369.1348 386.1666 349051.3382 -23.5142 -24.5789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42385000 PRESSURE: 42385500 -102.292 135.029 305.898 135.029 -377.344 -41.8817 305.898 -41.8817 -55.6163 GPRESSURE: 42385500 -38.6954 -16.3759 294.037 238.644 -467.4 -33.1362 312.826 -197.906 -28.2958 PRESSAVG: 42385500 -36.8889 -1.31631 59.5938 -1.31631 18.3738 1.91498 59.5938 1.91498 -7.26339 GPRESSAVG: 42385500 -36.9196 -0.98838 60.5147 -2.17684 18.622 3.40077 59.2538 2.59998 -8.27051 TIMING: 42385500 CPU: 35811.6, 0.00954858/step Wall: 35811.6, 0.00954858/step, 20.1966 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42385500 1935.4778 10428.9787 6934.6712 84.8713 -81520.7181 559.6354 0.0000 0.0000 24422.4837 -37154.6000 310.3641 -61577.0837 -36976.5010 310.5588 -178.4175 -178.1304 350109.2776 -8.5928 -8.8560 PRESSURE: 42386000 -135.436 12.8452 -73.816 12.8452 43.7179 -117.635 -73.816 -117.635 141.522 GPRESSURE: 42386000 -67.876 -45.3476 29.2322 54.9301 -16.6898 -197.671 -192.51 -99.4866 180.955 PRESSAVG: 42386000 -22.4543 33.1699 -25.443 33.1699 -26.0258 -2.90759 -25.443 -2.90759 -3.9327 GPRESSAVG: 42386000 -22.5383 32.9769 -26.4739 33.3137 -26.9093 -5.8224 -21.7432 -3.17894 -2.10961 TIMING: 42386000 CPU: 35816.4, 0.00959948/step Wall: 35816.4, 0.00959948/step, 20.3029 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42386000 1854.9364 10532.5608 6906.1109 99.7846 -81448.8640 531.9464 0.0000 0.0000 24435.1526 -37088.3723 310.5251 -61523.5249 -36913.7924 310.2109 16.6012 32.1297 349909.8067 -17.4709 -17.1857 PRESSURE: 42386500 -373.315 107.974 -45.0193 107.974 164.125 92.2031 -45.0193 92.2031 505.43 GPRESSURE: 42386500 -210.29 -29.6666 -83.9059 167.717 287.976 150.517 -15.5822 51.2808 338.876 PRESSAVG: 42386500 18.9914 10.3589 -15.0719 10.3589 11.9828 -26.8554 -15.0719 -26.8554 -11.0843 GPRESSAVG: 42386500 19.5291 11.115 -12.5135 9.30816 11.303 -25.7024 -16.2196 -29.9602 -11.8091 TIMING: 42386500 CPU: 35821.2, 0.00958813/step Wall: 35821.2, 0.00958813/step, 20.2776 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42386500 1873.6119 10473.9681 6958.6928 103.4888 -81421.8312 661.6952 0.0000 0.0000 24412.3671 -36938.0072 310.2355 -61350.3743 -36760.9838 311.1961 98.7468 138.8542 349967.3579 6.6300 6.3410 LDB: ============= START OF LOAD BALANCING ============== 35823.4 LDB: ============== END OF LOAD BALANCING =============== 35823.4 LDB: =============== DONE WITH MIGRATION ================ 35823.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35823.8 LDB: Largest compute 2557 load 0.043214 is 13.1% of average load 0.330274 LDB: Average compute 0.012456 is 3.8% of average load 0.330274 LDB: TIME 35823.8 LOAD: AVG 0.330274 MAX 0.351277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35823.8 LOAD: AVG 0.330274 MAX 0.351277 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35823.8 LOAD: AVG 0.330274 MAX 0.34863 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35823.8 LDB: =============== DONE WITH MIGRATION ================ 35823.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42387000 -366.904 -27.0913 187.811 -27.0913 -429.423 32.9018 187.811 32.9018 -759.819 GPRESSURE: 42387000 -292.339 66.5376 181.927 -16.2484 -411.445 22.2103 200.767 79.8312 -796.603 PRESSAVG: 42387000 -16.3591 -20.2578 -47.9717 -20.2578 -36.4353 -51.0561 -47.9717 -51.0561 7.58872 GPRESSAVG: 42387000 -15.8987 -18.2335 -49.4779 -19.4213 -34.2316 -50.0859 -50.2254 -50.0367 9.28412 TIMING: 42387000 CPU: 35826, 0.00963691/step Wall: 35826, 0.00963691/step, 20.3794 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42387000 1958.6835 10450.0129 6883.4704 83.2343 -81143.2723 471.5700 0.0000 0.0000 24506.9171 -36789.3842 311.4371 -61296.3013 -36605.2241 311.1552 -518.7152 -500.1288 351496.9758 -15.0686 -13.6154 PRESSURE: 42387500 301.563 -483.631 222.991 -483.631 585.778 25.3957 222.991 25.3957 424.831 GPRESSURE: 42387500 432.917 -292.297 191.004 -356.329 524.724 101.803 285.858 135.238 351.515 PRESSAVG: 42387500 -7.21497 -25.0881 -56.7517 -25.0881 18.7943 -40.9041 -56.7517 -40.9041 12.9016 GPRESSAVG: 42387500 -7.80346 -27.1527 -57.9595 -22.9436 18.7159 -43.2013 -55.8438 -41.0143 14.9378 TIMING: 42387500 CPU: 35830.8, 0.00959879/step Wall: 35830.8, 0.00959879/step, 20.2974 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42387500 1880.4245 10332.0312 6925.6377 89.7820 -81533.7360 634.4155 0.0000 0.0000 24458.7409 -37212.7041 310.8249 -61671.4450 -37035.1779 310.0864 437.3908 436.3850 349092.5077 8.1603 8.6168 PRESSURE: 42388000 428.437 133.097 -65.4161 133.097 143.243 -47.0782 -65.4161 -47.0782 249.327 GPRESSURE: 42388000 425.679 -77.9173 -183.767 157.597 168.166 64.2739 -138.025 -116.378 289.855 PRESSAVG: 42388000 -12.3325 -14.0473 48.7913 -14.0473 34.446 -25.1312 48.7913 -25.1312 11.3016 GPRESSAVG: 42388000 -12.4523 -14.9635 49.524 -14.8771 35.4676 -23.9187 49.0455 -24.7778 10.5711 TIMING: 42388000 CPU: 35835.6, 0.00959593/step Wall: 35835.6, 0.00959593/step, 20.2901 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42388000 1865.6856 10408.7909 6917.4982 81.5678 -81407.5445 585.5285 0.0000 0.0000 24402.4388 -37146.0345 310.1094 -61548.4733 -36968.1020 310.1178 273.6689 294.5667 351020.9934 11.1384 11.1955 LDB: ============= START OF LOAD BALANCING ============== 35838.7 LDB: ============== END OF LOAD BALANCING =============== 35838.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35838.7 LDB: ============= START OF LOAD BALANCING ============== 35839.1 LDB: Largest compute 2463 load 0.041716 is 12.7% of average load 0.328157 LDB: Average compute 0.012427 is 3.8% of average load 0.328157 LDB: TIME 35839.1 LOAD: AVG 0.328157 MAX 0.35323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35839.1 LOAD: AVG 0.328157 MAX 0.35323 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35839.1 LOAD: AVG 0.328157 MAX 0.347142 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35839.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35839.1 PRESSURE: 42388500 318.181 -133.606 266.145 -133.606 171.704 23.3952 266.145 23.3952 95.041 GPRESSURE: 42388500 402.115 -91.8443 40.0129 -112.388 122.515 48.0009 464.592 6.66702 135.32 PRESSAVG: 42388500 -73.5074 1.28529 -32.1666 1.28529 36.241 29.1869 -32.1666 29.1869 0.275672 GPRESSAVG: 42388500 -72.9426 1.56639 -32.0666 2.09578 36.6785 30.201 -33.2907 28.9078 -0.68552 TIMING: 42388500 CPU: 35840.4, 0.00962796/step Wall: 35840.4, 0.00962796/step, 20.3564 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42388500 1913.1644 10395.7461 6895.6061 86.6372 -81335.6603 496.5635 0.0000 0.0000 24390.4661 -37157.4769 309.9572 -61547.9429 -36998.4609 310.2593 194.9752 219.9833 350116.4892 -12.3303 -12.3165 PRESSURE: 42389000 37.4156 418.883 284.589 418.883 -333.008 305.105 284.589 305.105 235.6 GPRESSURE: 42389000 55.2353 300.417 367.311 500.81 -282.375 230.101 277.439 245.632 238.412 PRESSAVG: 42389000 -35.7755 61.7934 -17.9884 61.7934 73.6688 -55.6907 -17.9884 -55.6907 41.3044 GPRESSAVG: 42389000 -35.2804 61.2202 -16.6979 59.5186 72.9606 -55.5718 -17.5521 -54.2874 43.18 TIMING: 42389000 CPU: 35845.3, 0.0096866/step Wall: 35845.3, 0.0096866/step, 20.4791 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42389000 1860.3735 10506.1365 6917.9759 93.7080 -81758.4967 832.6437 0.0000 0.0000 24312.1182 -37235.5407 308.9616 -61547.6590 -37067.8924 309.1223 -19.9975 3.7573 349587.6922 26.3993 26.9534 PRESSURE: 42389500 288.901 26.5208 95.7011 26.5208 84.5592 -260.555 95.7011 -260.555 510.556 GPRESSURE: 42389500 239.339 2.13996 30.8934 -44.4584 185.784 -440.733 115.903 -41.2779 517.836 PRESSAVG: 42389500 -5.11884 16.2677 9.47489 16.2677 -3.75762 -7.36805 9.47489 -7.36805 4.93984 GPRESSAVG: 42389500 -5.50553 15.2188 9.07785 17.5311 -2.8583 -9.28316 8.23694 -7.45658 5.30083 TIMING: 42389500 CPU: 35850.1, 0.00962247/step Wall: 35850.1, 0.00962246/step, 20.3422 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42389500 1900.7036 10428.1449 6900.1658 86.0491 -81750.3999 635.0548 0.0000 0.0000 24444.1598 -37356.1219 310.6396 -61800.2817 -37185.6919 308.8513 294.6723 314.3197 348641.5575 -1.3122 -1.0210 LDB: ============= START OF LOAD BALANCING ============== 35854.2 LDB: ============== END OF LOAD BALANCING =============== 35854.2 LDB: =============== DONE WITH MIGRATION ================ 35854.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35854.5 LDB: Largest compute 78 load 0.043492 is 13.2% of average load 0.330622 LDB: Average compute 0.012507 is 3.8% of average load 0.330622 LDB: TIME 35854.5 LOAD: AVG 0.330622 MAX 0.358829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35854.5 LOAD: AVG 0.330622 MAX 0.358829 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35854.5 LOAD: AVG 0.330622 MAX 0.349714 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35854.6 LDB: =============== DONE WITH MIGRATION ================ 35854.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42390000 -125.268 302.001 -16.6137 302.001 77.0649 -317.194 -16.6137 -317.194 -95.4466 GPRESSURE: 42390000 -63.1672 405.074 86.4991 476.961 -16.2933 -329.448 -35.1783 -237.377 11.0698 PRESSAVG: 42390000 -41.4441 -33.811 -50.3654 -33.811 8.12407 -61.5769 -50.3654 -61.5769 14.6925 GPRESSAVG: 42390000 -39.4386 -31.3795 -47.806 -32.5789 9.09114 -58.2134 -50.3198 -63.2056 14.8008 TIMING: 42390000 CPU: 35854.9, 0.00963593/step Wall: 35854.9, 0.00963593/step, 20.3693 hours remaining, 3932.792969 MB of memory 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 1903.5777 10490.3386 6936.8664 85.3205 -81804.8774 713.7104 0.0000 0.0000 24470.8961 -37204.1675 310.9793 -61675.0636 -37039.0787 309.1232 -47.8831 -22.7969 349721.9955 -6.2092 -5.1822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42390000 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: 42390500 -851.241 -50.5753 144.315 -50.5753 -17.6859 -152.028 144.315 -152.028 41.4702 GPRESSURE: 42390500 -815.208 -91.5494 -11.9958 -39.2988 22.7678 -225.046 265.941 -345.709 -3.41233 PRESSAVG: 42390500 -61.455 -8.12277 24.5104 -8.12277 34.9294 -10.508 24.5104 -10.508 4.92805 GPRESSAVG: 42390500 -59.7661 -11.4924 24.2971 -9.1665 34.0554 -11.5481 26.0362 -10.0631 5.52804 TIMING: 42390500 CPU: 35859.7, 0.00968445/step Wall: 35859.7, 0.00968445/step, 20.4705 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42390500 1874.1288 10440.3644 6899.6698 76.0957 -81419.0915 382.2652 0.0000 0.0000 24642.8781 -37103.6895 313.1649 -61746.5676 -36917.6692 310.0506 -275.8190 -265.2841 349797.2219 -7.1992 -6.7275 PRESSURE: 42391000 -340.031 -92.9406 -56.8384 -92.9406 -348.441 -51.9239 -56.8384 -51.9239 17.1742 GPRESSURE: 42391000 -204.964 69.0194 -27.0172 62.9138 -406.029 -110.874 124.634 -26.3344 -1.60713 PRESSAVG: 42391000 -35.7034 27.549 20.5172 27.549 51.4223 -32.0565 20.5172 -32.0565 -5.34446 GPRESSAVG: 42391000 -38.9486 28.5223 20.5105 25.4006 51.9457 -33.0823 20.8593 -31.7838 -4.48814 TIMING: 42391000 CPU: 35864.5, 0.00963828/step Wall: 35864.5, 0.00963828/step, 20.3716 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42391000 1978.5401 10265.0957 6891.4766 81.9427 -81559.5670 742.2582 0.0000 0.0000 24275.7738 -37324.4798 308.4997 -61600.2536 -37142.8090 310.3797 -223.7659 -204.2000 351094.8136 3.4582 2.8363 LDB: ============= START OF LOAD BALANCING ============== 35869.6 LDB: ============== END OF LOAD BALANCING =============== 35869.6 LDB: =============== DONE WITH MIGRATION ================ 35869.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35870 LDB: Largest compute 78 load 0.046926 is 14.2% of average load 0.329656 LDB: Average compute 0.012434 is 3.8% of average load 0.329656 LDB: TIME 35870 LOAD: AVG 0.329656 MAX 0.351543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35870 LOAD: AVG 0.329656 MAX 0.351543 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35870 LOAD: AVG 0.329656 MAX 0.349048 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35870 LDB: =============== DONE WITH MIGRATION ================ 35870 Info: useSync: 1 useProxySync: 0 PRESSURE: 42391500 -533.73 23.1223 110.991 23.1223 83.932 -130.712 110.991 -130.712 101.021 GPRESSURE: 42391500 -401.132 89.4536 84.485 100.374 68.0398 -137.014 -130.107 -181.434 59.5694 PRESSAVG: 42391500 -4.11462 13.0784 -22.5073 13.0784 4.40562 -3.99215 -22.5073 -3.99215 5.52296 GPRESSAVG: 42391500 -2.17453 11.9516 -22.4232 15.0628 3.23882 -4.15695 -23.5288 -3.17439 5.17963 TIMING: 42391500 CPU: 35869.4, 0.00964878/step Wall: 35869.4, 0.00964878/step, 20.3924 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42391500 1896.3526 10413.5710 6931.9309 96.2804 -81418.0573 579.6590 0.0000 0.0000 24329.9128 -37170.3508 309.1877 -61500.2635 -36991.8695 309.4752 -116.2587 -91.1743 350126.2587 1.9380 2.0813 PRESSURE: 42392000 176.726 -168.493 217.482 -168.493 478.415 35.7494 217.482 35.7494 612.073 GPRESSURE: 42392000 203.229 -10.8788 170.75 -42.3679 408.016 96.4761 231.135 6.02916 737.839 PRESSAVG: 42392000 -8.70734 -6.99898 35.508 -6.99898 -21.1664 -37.0013 35.508 -37.0013 14.0236 GPRESSAVG: 42392000 -8.69658 -7.23487 35.0034 -8.86273 -19.0817 -37.9822 36.2939 -37.7245 15.1567 TIMING: 42392000 CPU: 35874.1, 0.00951112/step Wall: 35874.1, 0.00951112/step, 20.1002 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42392000 1885.0257 10378.5107 6958.8300 90.6018 -81717.9749 804.4099 0.0000 0.0000 24672.6452 -36927.9515 313.5432 -61600.5967 -36744.9464 310.5097 422.4048 449.6946 348858.6826 -5.2834 -4.2072 PRESSURE: 42392500 -179.696 -112.946 -325.571 -112.946 195.763 -220.826 -325.571 -220.826 -32.4146 GPRESSURE: 42392500 -101.247 -52.6255 -247.582 -137.465 221.772 -230.594 -227.542 -169.387 -27.7617 PRESSAVG: 42392500 -22.2764 33.0704 43.3678 33.0704 32.1218 -2.35591 43.3678 -2.35591 0.556455 GPRESSAVG: 42392500 -20.8657 33.1447 43.8569 33.2996 31.9606 -1.91744 44.1713 -2.27398 0.342161 TIMING: 42392500 CPU: 35878.9, 0.00958933/step Wall: 35878.9, 0.00958933/step, 20.2641 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42392500 1962.8867 10366.8534 6939.6266 80.0119 -81293.8958 553.4037 0.0000 0.0000 24353.7430 -37037.3705 309.4905 -61391.1135 -36861.0279 311.2978 -5.4490 30.9209 350247.9278 3.4673 3.8124 LDB: ============= START OF LOAD BALANCING ============== 35884.9 LDB: ============== END OF LOAD BALANCING =============== 35884.9 LDB: =============== DONE WITH MIGRATION ================ 35884.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35885.3 LDB: Largest compute 78 load 0.046682 is 14.2% of average load 0.329168 LDB: Average compute 0.012426 is 3.8% of average load 0.329168 LDB: TIME 35885.3 LOAD: AVG 0.329168 MAX 0.360593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35885.3 LOAD: AVG 0.329168 MAX 0.360593 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35885.3 LOAD: AVG 0.329168 MAX 0.348637 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35885.3 LDB: =============== DONE WITH MIGRATION ================ 35885.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42393000 -84.5435 72.0436 377.781 72.0436 126.59 -2.06327 377.781 -2.06327 585.332 GPRESSURE: 42393000 -95.9835 119.74 372.525 -84.3989 91.3661 -76.4064 353.487 -31.2373 676.593 PRESSAVG: 42393000 -42.0111 -26.4563 35.358 -26.4563 9.95576 -1.01346 35.358 -1.01346 0.890314 GPRESSAVG: 42393000 -41.2819 -25.4275 35.0934 -26.7252 7.85138 -0.257979 37.8135 -0.885107 -0.698961 TIMING: 42393000 CPU: 35883.7, 0.00961545/step Wall: 35883.7, 0.00961545/step, 20.318 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42393000 1876.5199 10346.3373 6923.4554 85.7592 -81473.1405 626.7160 0.0000 0.0000 24476.0009 -37138.3517 311.0442 -61614.3526 -36954.1795 310.2668 209.1263 223.9917 351501.9465 -10.3883 -11.3765 PRESSURE: 42393500 172.94 222.248 33.4178 222.248 -91.9072 -89.7099 33.4178 -89.7099 220.264 GPRESSURE: 42393500 151.904 258.36 -16.8273 158.087 -62.7475 -33.433 176.57 -23.9904 238.874 PRESSAVG: 42393500 -59.6704 9.35168 -2.48209 9.35168 16.7283 60.1531 -2.48209 60.1531 7.82885 GPRESSAVG: 42393500 -61.2486 9.54898 -3.0165 11.7823 17.6537 57.1395 -4.16886 60.1315 8.04625 TIMING: 42393500 CPU: 35888.5, 0.00949714/step Wall: 35888.5, 0.00949714/step, 20.0667 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42393500 1899.3697 10362.8443 6968.2847 82.4625 -81440.5662 799.4153 0.0000 0.0000 24424.5990 -36903.5906 310.3910 -61328.1897 -36727.0225 310.5218 100.4324 109.3434 350291.9286 -11.7044 -11.8495 PRESSURE: 42394000 97.0047 212.135 -164.69 212.135 330.249 -46.4762 -164.69 -46.4762 39.8207 GPRESSURE: 42394000 158.777 293.414 -214.478 231.559 271.688 -109.635 -299.475 -88.9584 136.53 PRESSAVG: 42394000 25.8538 -21.6142 -20.942 -21.6142 -78.9929 17.1633 -20.942 17.1633 13.0414 GPRESSAVG: 42394000 25.9309 -21.7345 -21.5018 -22.2466 -76.4926 19.2108 -21.0807 15.7368 13.1297 TIMING: 42394000 CPU: 35893.3, 0.00956142/step Wall: 35893.3, 0.00956142/step, 20.2012 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42394000 1875.1167 10362.1178 6928.0086 86.7332 -81556.8561 788.8848 0.0000 0.0000 24467.9711 -37048.0240 310.9422 -61515.9950 -36872.3523 310.2618 155.6915 188.9982 351010.0963 -13.3659 -12.4773 PRESSURE: 42394500 -332.619 253.122 -215.158 253.122 -483.215 204.753 -215.158 204.753 241.123 GPRESSURE: 42394500 -379.475 185.99 -192.778 224.505 -359.328 284.591 -191.327 164.825 192.506 PRESSAVG: 42394500 33.472 -3.49872 -7.22805 -3.49872 -42.8044 -31.082 -7.22805 -31.082 15.0277 GPRESSAVG: 42394500 33.8914 -2.57324 -8.04374 -3.50884 -41.9863 -30.4462 -7.12968 -31.1828 13.3876 TIMING: 42394500 CPU: 35898, 0.00957107/step Wall: 35898, 0.00957107/step, 20.2202 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42394500 1893.5458 10462.9331 6968.6423 82.1405 -81392.5121 646.1959 0.0000 0.0000 24486.8241 -36852.2304 311.1817 -61339.0545 -36672.2705 310.9182 -191.5708 -182.0991 350190.4540 1.8984 1.7642 LDB: ============= START OF LOAD BALANCING ============== 35900.2 LDB: ============== END OF LOAD BALANCING =============== 35900.2 LDB: =============== DONE WITH MIGRATION ================ 35900.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35900.6 LDB: Largest compute 95 load 0.045242 is 13.7% of average load 0.330681 LDB: Average compute 0.012444 is 3.8% of average load 0.330681 LDB: TIME 35900.6 LOAD: AVG 0.330681 MAX 0.355398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35900.6 LOAD: AVG 0.330681 MAX 0.355398 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35900.6 LOAD: AVG 0.330681 MAX 0.350132 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35900.6 LDB: =============== DONE WITH MIGRATION ================ 35900.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42395000 582.749 308.287 6.78442 308.287 881.212 -157.697 6.78442 -157.697 -93.2812 GPRESSURE: 42395000 566.359 -54.8799 -42.6691 400.683 843.306 -60.2312 197.293 -325.96 -61.1806 PRESSAVG: 42395000 82.3624 44.2599 -4.48344 44.2599 -76.9003 -87.6273 -4.48344 -87.6273 31.6416 GPRESSAVG: 42395000 83.6364 45.781 -6.41807 44.7386 -75.7241 -88.6414 -3.13991 -89.1103 30.044 TIMING: 42395000 CPU: 35902.9, 0.00968517/step Wall: 35902.9, 0.00968517/step, 20.4599 hours remaining, 3932.792969 MB of memory 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 1894.2784 10477.9794 6920.9896 94.7637 -81608.8141 791.6561 0.0000 0.0000 24426.7636 -37002.3833 310.4185 -61429.1469 -36825.3357 311.0437 456.8933 449.4948 349234.7624 12.3679 12.6521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42395000 WRITING COORDINATES TO DCD FILE AT STEP 42395000 WRITING COORDINATES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42395500 -3.77758 211.421 382.925 211.421 -497.923 111.031 382.925 111.031 -140.656 GPRESSURE: 42395500 90.0061 90.2934 310.009 382.283 -355.432 238.451 364.355 -29.123 -290.919 PRESSAVG: 42395500 45.4532 1.98841 -27.8016 1.98841 62.5504 13.6828 -27.8016 13.6828 -9.97576 GPRESSAVG: 42395500 44.2914 -0.929708 -27.8628 -0.211271 64.7578 14.9904 -29.8259 13.1575 -9.1692 TIMING: 42395500 CPU: 35907.7, 0.00967665/step Wall: 35907.7, 0.00967665/step, 20.4406 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42395500 1968.1645 10386.5550 6924.9853 93.7192 -81468.5536 653.0004 0.0000 0.0000 24330.3486 -37111.7806 309.1932 -61442.1292 -36923.0163 310.8619 -214.1188 -185.4485 349582.5156 32.6759 33.2933 PRESSURE: 42396000 -441.218 -59.5346 85.6287 -59.5346 113.065 -115.716 85.6287 -115.716 205.166 GPRESSURE: 42396000 -221.794 -43.3743 177.87 -120.109 29.2592 18.8323 117.251 -336.733 166.436 PRESSAVG: 42396000 49.3868 52.6044 1.45306 52.6044 -60.3284 -10.6335 1.45306 -10.6335 27.4307 GPRESSAVG: 42396000 49.2192 52.9449 -0.24986 52.7992 -63.0261 -11.0423 2.61222 -7.30705 27.1905 TIMING: 42396000 CPU: 35912.5, 0.00959208/step Wall: 35912.5, 0.00959208/step, 20.2606 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42396000 1896.2603 10347.4670 6904.1811 94.9165 -81555.8278 684.6532 0.0000 0.0000 24461.0127 -37167.3372 310.8537 -61628.3498 -36990.7414 309.9202 -40.9955 -8.6998 350339.2803 5.4963 4.4612 LDB: ============= START OF LOAD BALANCING ============== 35915.6 LDB: ============== END OF LOAD BALANCING =============== 35915.6 LDB: =============== DONE WITH MIGRATION ================ 35915.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35916 LDB: Largest compute 78 load 0.047287 is 14.4% of average load 0.328598 LDB: Average compute 0.012440 is 3.8% of average load 0.328598 LDB: TIME 35916 LOAD: AVG 0.328598 MAX 0.352629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35916 LOAD: AVG 0.328598 MAX 0.352629 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35916 LOAD: AVG 0.328598 MAX 0.346113 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35916 LDB: =============== DONE WITH MIGRATION ================ 35916 Info: useSync: 1 useProxySync: 0 PRESSURE: 42396500 32.9676 -165.58 392.59 -165.58 -27.205 503.068 392.59 503.068 212.07 GPRESSURE: 42396500 70.8509 -327.399 352.147 -15.9097 41.9594 461.166 369.185 356.989 144.778 PRESSAVG: 42396500 -25.3125 1.62214 3.15843 1.62214 -9.03091 -41.517 3.15843 -41.517 -6.70032 GPRESSAVG: 42396500 -25.8034 0.968384 1.3333 4.23455 -8.67105 -41.7488 3.10799 -42.4822 -6.92056 TIMING: 42396500 CPU: 35917.3, 0.00960118/step Wall: 35917.3, 0.00960118/step, 20.2785 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42396500 1889.2901 10447.8883 6874.3757 90.2922 -81339.2553 682.1775 0.0000 0.0000 24204.5429 -37150.6887 307.5945 -61355.2316 -36969.9569 309.5889 72.6108 85.8626 350794.2245 -13.6812 -13.7983 PRESSURE: 42397000 -540.519 297.723 201.642 297.723 -320.395 -64.0198 201.642 -64.0198 254.106 GPRESSURE: 42397000 -471.365 231.06 285.431 240.919 -375.131 -41.5906 137.857 -79.8325 307.651 PRESSAVG: 42397000 25.3608 58.8552 10.922 58.8552 -69.8401 -26.8506 10.922 -26.8506 -5.25905 GPRESSAVG: 42397000 24.9424 58.4678 12.2661 59.9122 -69.7977 -25.8107 11.8302 -27.6286 -5.18911 TIMING: 42397000 CPU: 35922.1, 0.00956803/step Wall: 35922.1, 0.00956803/step, 20.2072 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42397000 1875.8372 10510.3891 6874.8431 82.7092 -81451.4723 608.7767 0.0000 0.0000 24450.3255 -37048.5915 310.7179 -61498.9170 -36861.9206 309.9774 -202.2693 -179.6150 351046.0177 -16.5795 -16.6814 PRESSURE: 42397500 -99.1807 579.259 1.64628 579.259 -536.314 -55.7103 1.64628 -55.7103 24.357 GPRESSURE: 42397500 56.6969 630.001 -32.8609 528.772 -585.975 134.169 -72.2591 127.723 27.7527 PRESSAVG: 42397500 49.6366 48.7011 -61.5442 48.7011 -68.4859 30.9181 -61.5442 30.9181 -1.42155 GPRESSAVG: 42397500 49.4706 48.6875 -62.9564 47.383 -68.2676 27.6569 -61.3787 31.7112 -1.322 TIMING: 42397500 CPU: 35926.9, 0.00963267/step Wall: 35926.9, 0.00963266/step, 20.3423 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42397500 1931.0410 10432.5638 6876.6445 108.0052 -81370.2710 598.4650 0.0000 0.0000 24425.4899 -36998.0617 310.4023 -61423.5516 -36815.4888 311.2088 -203.7126 -167.1752 349678.4756 -6.7569 -6.7063 LDB: ============= START OF LOAD BALANCING ============== 35931 LDB: ============== END OF LOAD BALANCING =============== 35931 LDB: =============== DONE WITH MIGRATION ================ 35931 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35931.4 LDB: Largest compute 78 load 0.044279 is 13.4% of average load 0.330792 LDB: Average compute 0.012440 is 3.8% of average load 0.330792 LDB: TIME 35931.4 LOAD: AVG 0.330792 MAX 0.3514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35931.4 LOAD: AVG 0.330792 MAX 0.3514 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35931.4 LOAD: AVG 0.330792 MAX 0.348261 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35931.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35931.4 PRESSURE: 42398000 359.038 67.9529 -384.506 67.9529 380.622 -335.527 -384.506 -335.527 246.836 GPRESSURE: 42398000 263.507 -72.8569 -256.134 127.942 428.346 -282.589 -413.604 -350.624 357.583 PRESSAVG: 42398000 -6.94692 8.12356 -37.1627 8.12356 -4.62704 5.59175 -37.1627 5.59175 1.78773 GPRESSAVG: 42398000 -6.98312 7.98194 -36.982 7.24271 -5.60402 5.28746 -38.2514 3.0626 2.59653 TIMING: 42398000 CPU: 35931.8, 0.00969832/step Wall: 35931.8, 0.00969833/step, 20.4796 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42398000 1884.0366 10533.6119 6867.8867 102.0488 -81555.2131 681.3774 0.0000 0.0000 24419.2096 -37067.0421 310.3225 -61486.2517 -36891.9244 310.3696 328.8322 349.8119 350053.3747 -3.2621 -3.3302 PRESSURE: 42398500 238.067 -283.748 136.063 -283.748 58.9833 159.904 136.063 159.904 169.425 GPRESSURE: 42398500 179.362 -131.416 217.608 -261.559 50.1113 322.453 16.4004 112.073 264.689 PRESSAVG: 42398500 -30.3749 10.4205 -2.83888 10.4205 15.8377 -79.3906 -2.83888 -79.3906 16.7185 GPRESSAVG: 42398500 -29.6084 13.3529 -3.61685 9.57401 16.2885 -81.2153 -3.45911 -79.0548 15.5077 TIMING: 42398500 CPU: 35936.6, 0.00960242/step Wall: 35936.6, 0.00960242/step, 20.2758 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42398500 1882.6483 10449.0204 6903.9453 84.3769 -81579.0123 686.4006 0.0000 0.0000 24358.2369 -37214.3838 309.5476 -61572.6207 -37030.4426 309.6104 155.4916 164.7209 350942.6434 0.7271 0.7292 PRESSURE: 42399000 -642.495 56.2882 259.492 56.2882 12.1078 127.111 259.492 127.111 -228.993 GPRESSURE: 42399000 -559.072 156.132 395.439 91.9969 -7.79419 170.671 234.445 129.472 -192.891 PRESSAVG: 42399000 -11.9076 130.726 13.0285 130.726 -9.91639 -9.34356 13.0285 -9.34356 28.6968 GPRESSAVG: 42399000 -13.9418 131.055 13.6779 129.367 -10.4242 -8.52839 14.7072 -9.76953 28.0008 TIMING: 42399000 CPU: 35941.4, 0.00957107/step Wall: 35941.4, 0.00957107/step, 20.2083 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42399000 1891.7311 10559.2685 6855.2086 104.5904 -81816.0337 678.7347 0.0000 0.0000 24579.1374 -37147.3631 312.3549 -61726.5005 -36963.8880 311.4316 -286.4601 -253.2525 350065.4886 2.2909 1.2116 LDB: ============= START OF LOAD BALANCING ============== 35946.4 LDB: ============== END OF LOAD BALANCING =============== 35946.4 LDB: =============== DONE WITH MIGRATION ================ 35946.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35946.8 LDB: Largest compute 78 load 0.044939 is 13.6% of average load 0.329830 LDB: Average compute 0.012435 is 3.8% of average load 0.329830 LDB: TIME 35946.8 LOAD: AVG 0.32983 MAX 0.359285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35946.8 LOAD: AVG 0.32983 MAX 0.359285 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35946.8 LOAD: AVG 0.32983 MAX 0.349316 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35946.8 LDB: =============== DONE WITH MIGRATION ================ 35946.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42399500 -17.796 -309.611 116.614 -309.611 496.122 -204.939 116.614 -204.939 -679.036 GPRESSURE: 42399500 15.4158 -300.149 106.222 -359.779 432.342 -258.297 45.9159 -147.117 -566.313 PRESSAVG: 42399500 87.3847 32.1129 6.02411 32.1129 -68.8178 16.2206 6.02411 16.2206 9.28085 GPRESSAVG: 42399500 88.3493 28.2757 6.89357 32.8191 -69.9198 16.2979 4.07965 16.1191 9.57065 TIMING: 42399500 CPU: 35946.2, 0.00964355/step Wall: 35946.2, 0.00964355/step, 20.3599 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42399500 1910.5584 10375.9424 6900.3503 88.5788 -81532.5705 699.1019 0.0000 0.0000 24540.2252 -37017.8135 311.8604 -61558.0387 -36846.5206 311.0156 -66.9032 -39.5183 351390.2961 9.2826 9.3334 PRESSURE: 42400000 225.038 -22.2392 403.51 -22.2392 90.2653 377.464 403.51 377.464 289.35 GPRESSURE: 42400000 342.102 28.5004 344.161 69.6644 222.54 458.359 421.452 198.847 138.764 PRESSAVG: 42400000 77.0944 60.068 60.8443 60.068 -114.951 36.8361 60.8443 36.8361 -2.91878 GPRESSAVG: 42400000 75.8784 61.5735 60.8894 60.6832 -116.38 38.3378 59.6104 35.6426 -1.73556 TIMING: 42400000 CPU: 35951, 0.00969197/step Wall: 35951, 0.00969197/step, 20.4608 hours remaining, 3932.792969 MB of memory 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 1916.2636 10476.1966 6930.7505 79.7860 -81380.0319 684.9021 0.0000 0.0000 24195.0094 -37097.1237 307.4733 -61292.1331 -36921.6253 311.3951 201.5511 234.4689 350873.3389 -13.5917 -14.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42400000 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: 42400500 835.449 432.778 -214.81 432.778 711.617 223.525 -214.81 223.525 16.5037 GPRESSURE: 42400500 808.809 330.755 -139.66 273.315 850.475 151.411 -271.914 227.441 -60.8344 PRESSAVG: 42400500 62.0858 33.647 23.5873 33.647 -31.8949 64.8131 23.5873 64.8131 -21.133 GPRESSAVG: 42400500 62.6794 32.5292 23.324 34.0841 -32.1595 65.4763 24.5776 65.1419 -22.1027 TIMING: 42400500 CPU: 35955.9, 0.00971295/step Wall: 35955.9, 0.00971295/step, 20.5038 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42400500 1926.9092 10448.8932 6872.9114 86.6336 -81792.2862 846.9968 0.0000 0.0000 24704.1327 -36905.8093 313.9433 -61609.9421 -36722.5279 310.8907 521.1902 532.8164 350273.8280 3.0193 2.8057 LDB: ============= START OF LOAD BALANCING ============== 35961.9 LDB: ============== END OF LOAD BALANCING =============== 35961.9 LDB: =============== DONE WITH MIGRATION ================ 35961.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35962.3 LDB: Largest compute 78 load 0.044998 is 13.6% of average load 0.330317 LDB: Average compute 0.012450 is 3.8% of average load 0.330317 LDB: TIME 35962.3 LOAD: AVG 0.330317 MAX 0.347835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35962.3 LOAD: AVG 0.330317 MAX 0.347835 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35962.3 LOAD: AVG 0.330317 MAX 0.347835 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35962.3 LDB: =============== DONE WITH MIGRATION ================ 35962.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42401000 103.901 -268.401 -85.4461 -268.401 237.659 84.8402 -85.4461 84.8402 396.377 GPRESSURE: 42401000 126.475 -267.829 67.6892 -278.184 169.993 -48.3212 -193.915 -69.1528 479.728 PRESSAVG: 42401000 92.9204 46.47 -13.2667 46.47 -97.2984 21.616 -13.2667 21.616 -8.71557 GPRESSAVG: 42401000 93.3123 47.8018 -12.0977 46.2762 -97.6424 21.947 -15.706 19.0919 -9.12471 TIMING: 42401000 CPU: 35960.7, 0.00969919/step Wall: 35960.7, 0.00969919/step, 20.4734 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42401000 1901.4232 10540.0319 6902.5812 81.7516 -81285.8145 580.2918 0.0000 0.0000 24161.7860 -37117.9488 307.0511 -61279.7348 -36944.5497 311.0548 245.9790 258.7320 350165.2286 -4.3645 -4.4849 PRESSURE: 42401500 88.7343 -33.7919 -228.061 -33.7919 71.2255 -324.918 -228.061 -324.918 438.913 GPRESSURE: 42401500 183.963 -101.681 -61.0697 91.1632 26.2447 -367.227 -336.937 -176.589 382.228 PRESSAVG: 42401500 -9.83685 -15.5706 -36.5666 -15.5706 -22.5229 -7.18201 -36.5666 -7.18201 56.5303 GPRESSAVG: 42401500 -10.4885 -15.2424 -37.8947 -16.148 -22.5895 -6.84836 -37.7308 -4.71247 57.0852 TIMING: 42401500 CPU: 35965.6, 0.00966014/step Wall: 35965.6, 0.00966014/step, 20.3896 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42401500 1909.1395 10576.6826 6849.4904 84.6415 -81537.8689 694.4947 0.0000 0.0000 24676.2911 -36747.1291 313.5895 -61423.4202 -36565.3838 311.0896 199.6243 197.4787 350181.6603 8.0568 8.0024 PRESSURE: 42402000 87.4852 -27.7859 -155.365 -27.7859 -449.973 444.596 -155.365 444.596 -141.698 GPRESSURE: 42402000 -4.29058 -117.259 -190.466 -99.216 -339.421 477.816 -397.428 256.506 -102.897 PRESSAVG: 42402000 18.4204 8.43943 -15.3328 8.43943 -43.2336 53.5769 -15.3328 53.5769 11.4549 GPRESSAVG: 42402000 17.9536 7.73447 -17.7353 8.38127 -42.4597 54.3081 -13.8374 51.2435 11.5362 TIMING: 42402000 CPU: 35970.4, 0.00966745/step Wall: 35970.4, 0.00966745/step, 20.4037 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42402000 1911.0470 10454.8376 6914.5146 81.0585 -81421.9662 644.3552 0.0000 0.0000 24140.0041 -37276.1491 306.7743 -61416.1532 -37103.0443 310.9769 -168.0621 -148.8697 349006.0955 -4.4527 -4.3233 PRESSURE: 42402500 832.866 21.7873 150.024 21.7873 563.19 -111.109 150.024 -111.109 642.291 GPRESSURE: 42402500 776.732 245.26 114.486 -58.2611 670.174 27.4624 101.982 -77.7633 637.029 PRESSAVG: 42402500 103.793 51.2269 -63.0482 51.2269 -47.0759 32.4169 -63.0482 32.4169 7.87243 GPRESSAVG: 42402500 102.433 49.946 -64.573 53.6674 -47.6435 32.5546 -65.8943 33.8529 6.76794 TIMING: 42402500 CPU: 35975.2, 0.00961872/step Wall: 35975.2, 0.00961873/step, 20.2995 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42402500 1810.9540 10521.4864 6913.5033 101.5796 -81489.7031 726.0875 0.0000 0.0000 24635.1680 -36780.9243 313.0669 -61416.0922 -36603.6501 311.1717 679.4492 694.6448 349717.4080 21.5298 20.5193 LDB: ============= START OF LOAD BALANCING ============== 35977.4 LDB: ============== END OF LOAD BALANCING =============== 35977.4 LDB: =============== DONE WITH MIGRATION ================ 35977.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35977.8 LDB: Largest compute 78 load 0.043276 is 13.1% of average load 0.330013 LDB: Average compute 0.012441 is 3.8% of average load 0.330013 LDB: TIME 35977.8 LOAD: AVG 0.330013 MAX 0.35525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35977.8 LOAD: AVG 0.330013 MAX 0.35525 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35977.8 LOAD: AVG 0.330013 MAX 0.349181 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35977.8 LDB: =============== DONE WITH MIGRATION ================ 35977.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42403000 -49.0746 -164.289 -37.1267 -164.289 -273.503 491.194 -37.1267 491.194 -104.227 GPRESSURE: 42403000 -97.7075 -1.6006 -18.0968 -128.568 -202.635 454.575 40.413 447.653 -85.2718 PRESSAVG: 42403000 -24.1175 10.6978 -28.6535 10.6978 -4.58231 26.6232 -28.6535 26.6232 23.9368 GPRESSAVG: 42403000 -23.535 11.88 -27.4223 10.9048 -4.97889 25.9389 -27.4656 26.1636 23.7279 TIMING: 42403000 CPU: 35980, 0.00959737/step Wall: 35980, 0.00959737/step, 20.2531 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42403000 1933.2802 10488.9154 6922.9133 87.3263 -81387.7691 598.7844 0.0000 0.0000 24640.8217 -36715.7279 313.1388 -61356.5495 -36535.7962 312.2173 -142.2682 -128.5380 351012.2544 -1.5877 -1.5953 PRESSURE: 42403500 -338.496 -144.586 474.152 -144.586 -560.626 -0.447597 474.152 -0.447598 -190.179 GPRESSURE: 42403500 -385.804 -113.394 410.675 33.2267 -308.785 159.583 327.313 -153.522 -320.358 PRESSAVG: 42403500 37.9679 -8.76235 26.5717 -8.76235 -25.6153 37.919 26.5717 37.919 4.15503 GPRESSAVG: 42403500 37.7371 -8.78607 26.5259 -8.46104 -26.584 37.2061 26.555 37.0151 3.37045 TIMING: 42403500 CPU: 35984.8, 0.00954141/step Wall: 35984.8, 0.00954141/step, 20.1337 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42403500 1886.8386 10452.5990 6882.8239 82.7676 -81155.4530 558.3147 0.0000 0.0000 24475.9652 -36816.1441 311.0438 -61292.1093 -36642.0467 311.8414 -363.1005 -338.3156 352535.2537 5.5026 4.8412 PRESSURE: 42404000 209.443 185.474 168.476 185.474 617.269 37.7575 168.476 37.7575 -186.839 GPRESSURE: 42404000 185.956 177.146 -6.87203 189.016 589.848 55.9167 203.968 -56.1606 -101.181 PRESSAVG: 42404000 47.1394 -14.7177 -15.34 -14.7177 52.0752 26.927 -15.34 26.927 -11.2282 GPRESSAVG: 42404000 48.7908 -13.9862 -14.7185 -15.5895 52.6771 26.2089 -15.2618 26.7676 -10.7786 TIMING: 42404000 CPU: 35989.5, 0.00952272/step Wall: 35989.5, 0.00952272/step, 20.0929 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42404000 1904.7034 10390.2884 6917.4401 97.3582 -81269.1365 556.5749 0.0000 0.0000 24373.2916 -37029.4800 309.7390 -61402.7716 -36847.0343 310.9814 213.2907 224.8745 350978.8854 29.3288 30.2298 LDB: ============= START OF LOAD BALANCING ============== 35992.7 LDB: ============== END OF LOAD BALANCING =============== 35992.7 LDB: =============== DONE WITH MIGRATION ================ 35992.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35993.1 LDB: Largest compute 78 load 0.043272 is 13.1% of average load 0.329677 LDB: Average compute 0.012433 is 3.8% of average load 0.329677 LDB: TIME 35993.1 LOAD: AVG 0.329677 MAX 0.357585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 35993.1 LOAD: AVG 0.329677 MAX 0.357585 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 35993.1 LOAD: AVG 0.329677 MAX 0.349096 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 35993.1 LDB: =============== DONE WITH MIGRATION ================ 35993.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42404500 -15.6136 355.568 52.0737 355.568 -37.4677 22.8768 52.0737 22.8768 -380 GPRESSURE: 42404500 15.6267 -10.2489 10.6042 273.827 22.615 -125.336 102.062 -106.868 -338.913 PRESSAVG: 42404500 23.4034 54.5954 50.1446 54.5954 -8.73946 42.937 50.1446 42.937 12.4699 GPRESSAVG: 42404500 23.3167 53.5984 49.8729 53.2255 -7.24871 43.2537 52.0197 42.8308 12.9327 TIMING: 42404500 CPU: 35994.4, 0.00971007/step Wall: 35994.4, 0.00971007/step, 20.4869 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42404500 1969.4903 10534.4374 6882.0148 89.8289 -81634.5677 618.9252 0.0000 0.0000 24436.2738 -37103.5973 310.5393 -61539.8711 -36932.2362 310.9881 -144.3604 -100.2237 351356.0936 9.0446 9.6669 WRITING COORDINATES TO DCD FILE AT STEP 42405000 WRITING COORDINATES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42405000 -428.424 35.7314 -41.8019 35.7314 99.713 -23.0321 -41.8019 -23.0321 -138.319 GPRESSURE: 42405000 -167.771 -58.7661 65.5862 136.732 -133.512 -147.517 -249.074 85.8814 -16.4014 PRESSAVG: 42405000 61.1602 29.3342 -9.92502 29.3342 -49.8471 -50.6353 -9.92502 -50.6353 22.1845 GPRESSAVG: 42405000 60.9869 30.9271 -10.044 31.3635 -52.9349 -51.5884 -11.2042 -50.2378 24.1049 TIMING: 42405000 CPU: 35999.3, 0.00976037/step Wall: 35999.3, 0.00976037/step, 20.5917 hours remaining, 3932.792969 MB of memory 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 1873.8387 10424.5137 6898.4297 81.4213 -81344.3076 543.8117 0.0000 0.0000 24568.2751 -36954.0173 312.2168 -61522.2924 -36768.7734 311.0357 -155.6766 -105.8948 351098.2158 11.1658 10.7190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42405000 WRITING VELOCITIES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42405500 -136.982 110.127 -144.303 110.127 -806.168 27.4652 -144.303 27.4652 188.311 GPRESSURE: 42405500 -143.586 156.542 -293.396 43.5427 -693.589 91.4758 107.073 52.3266 131.796 PRESSAVG: 42405500 -16.1022 8.44837 6.59146 8.44837 37.1004 34.826 6.59146 34.826 -10.8105 GPRESSAVG: 42405500 -18.4871 8.75298 6.09403 7.78665 39.7062 35.7438 7.75417 36.502 -10.2403 TIMING: 42405500 CPU: 36004.1, 0.00976595/step Wall: 36004.1, 0.00976595/step, 20.6021 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42405500 1861.8649 10579.1732 6954.7295 82.4508 -81008.8341 252.2262 0.0000 0.0000 24590.8520 -36687.5375 312.5037 -61278.3895 -36515.9937 311.3956 -251.6132 -235.1264 350708.3436 3.3959 3.6596 LDB: ============= START OF LOAD BALANCING ============== 36008.3 LDB: ============== END OF LOAD BALANCING =============== 36008.3 LDB: =============== DONE WITH MIGRATION ================ 36008.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36008.7 LDB: Largest compute 2463 load 0.043690 is 13.3% of average load 0.328991 LDB: Average compute 0.012428 is 3.8% of average load 0.328991 LDB: TIME 36008.7 LOAD: AVG 0.328991 MAX 0.35425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36008.7 LOAD: AVG 0.328991 MAX 0.35425 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36008.7 LOAD: AVG 0.328991 MAX 0.348575 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36008.7 LDB: =============== DONE WITH MIGRATION ================ 36008.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42406000 203.728 115.529 -271.507 115.529 -108.979 79.0708 -271.507 79.0708 -309.857 GPRESSURE: 42406000 152.841 133.176 -155.396 128.268 35.8841 92.9823 -176.944 200.976 -346.984 PRESSAVG: 42406000 71.1399 65.9772 -26.5993 65.9772 -21.4204 19.147 -26.5993 19.147 5.95237 GPRESSAVG: 42406000 71.7971 65.6492 -24.2771 67.7064 -22.4299 19.9498 -26.9958 17.6759 5.55269 TIMING: 42406000 CPU: 36009, 0.00969607/step Wall: 36009, 0.00969607/step, 20.4533 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42406000 1911.7675 10566.8897 6864.7586 88.0202 -81863.4186 870.1533 0.0000 0.0000 24522.8680 -37038.9614 311.6398 -61561.8294 -36861.5550 311.0928 -71.7031 -52.7531 349963.6813 18.5573 18.3066 PRESSURE: 42406500 321.878 94.2754 95.4391 94.2754 -82.1589 -92.5996 95.4391 -92.5996 -213.774 GPRESSURE: 42406500 311.912 250.619 51.0923 169.359 5.81113 -65.5706 51.8301 30.5715 -165.704 PRESSAVG: 42406500 38.8392 6.29603 -2.67927 6.29603 -42.2482 -53.009 -2.67927 -53.009 -11.7048 GPRESSAVG: 42406500 40.9516 4.17051 -3.11138 5.17604 -43.024 -52.6185 -2.74878 -52.7945 -10.8748 TIMING: 42406500 CPU: 36013.8, 0.00964226/step Wall: 36013.8, 0.00964226/step, 20.3385 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42406500 1917.2237 10421.9421 6872.5701 96.1421 -81708.6564 916.1817 0.0000 0.0000 24658.6435 -36825.9533 313.3653 -61484.5968 -36647.1548 310.8892 8.6484 50.6730 351876.3699 -5.0380 -4.3157 PRESSURE: 42407000 215.12 180.592 -14.0436 180.592 705.035 -48.1144 -14.0436 -48.1144 173.655 GPRESSURE: 42407000 209.008 -43.4024 -47.2693 156.793 743.52 -78.4178 82.8434 37.2766 194.787 PRESSAVG: 42407000 34.837 -3.60507 41.098 -3.60507 -15.1515 -11.3343 41.098 -11.3343 -22.7684 GPRESSAVG: 42407000 34.8104 -2.60297 40.832 -3.82852 -15.074 -11.4436 39.7645 -10.6546 -23.5622 TIMING: 42407000 CPU: 36018.6, 0.00966396/step Wall: 36018.6, 0.00966396/step, 20.3829 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42407000 1946.7595 10390.1416 6857.9344 91.7478 -81579.0764 830.8802 0.0000 0.0000 24263.3536 -37198.2594 308.3419 -61461.6130 -37030.1504 310.6263 364.6033 382.4383 350016.1280 -1.0276 -1.2753 LDB: ============= START OF LOAD BALANCING ============== 36023.7 LDB: ============== END OF LOAD BALANCING =============== 36023.7 LDB: =============== DONE WITH MIGRATION ================ 36023.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36024.1 LDB: Largest compute 78 load 0.043176 is 13.1% of average load 0.328501 LDB: Average compute 0.012385 is 3.8% of average load 0.328501 LDB: TIME 36024.1 LOAD: AVG 0.328501 MAX 0.353155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36024.1 LOAD: AVG 0.328501 MAX 0.353155 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36024.1 LOAD: AVG 0.328501 MAX 0.346665 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36024.1 LDB: =============== DONE WITH MIGRATION ================ 36024.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42407500 -78.9377 -347.675 227.283 -347.675 -52.8781 105.595 227.283 105.595 481.379 GPRESSURE: 42407500 -57.2228 -259.729 137.397 49.1648 33.2221 -2.59269 353.412 -105.111 414.276 PRESSAVG: 42407500 -6.20098 -52.8203 -38.0754 -52.8203 29.2299 13.5499 -38.0754 13.5499 -49.5435 GPRESSAVG: 42407500 -6.84077 -52.1423 -38.8321 -48.1873 29.4587 13.7106 -38.2046 12.7433 -49.3474 TIMING: 42407500 CPU: 36023.5, 0.00966201/step Wall: 36023.5, 0.00966201/step, 20.3774 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42407500 1891.8564 10449.1407 6940.2124 82.9121 -81580.9426 732.4797 0.0000 0.0000 24423.0029 -37061.3384 310.3707 -61484.3413 -36877.7091 309.6363 116.5210 130.0917 350371.2266 -8.8382 -8.9098 PRESSURE: 42408000 46.6942 -476.312 -172.595 -476.312 -179.782 -178.772 -172.595 -178.772 -491.611 GPRESSURE: 42408000 7.92091 -283.662 -232.463 -293.087 -166.012 -251.074 144.305 -196.007 -402.406 PRESSAVG: 42408000 -6.00391 65.7159 38.734 65.7159 3.03794 -97.3873 38.734 -97.3873 -22.2629 GPRESSAVG: 42408000 -9.61592 66.9179 39.5468 65.2696 3.55546 -96.7541 39.7756 -96.5168 -22.8193 TIMING: 42408000 CPU: 36028.3, 0.00954902/step Wall: 36028.3, 0.00954902/step, 20.1378 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42408000 1836.2038 10392.7069 6906.3308 83.8846 -81384.5878 592.0285 0.0000 0.0000 24426.6564 -37146.7769 310.4171 -61573.4333 -36971.5287 310.2754 -208.2330 -186.8324 351648.8169 -8.4096 -9.6266 PRESSURE: 42408500 108.905 -0.0756568 -361.401 -0.0756569 302.695 187.723 -361.401 187.723 50.4819 GPRESSURE: 42408500 33.7372 -10.1709 -485.311 0.640011 294.516 149.993 -316.707 132.378 116.751 PRESSAVG: 42408500 -78.0916 40.6235 -24.1529 40.6235 15.7533 -60.5413 -24.1529 -60.5413 -2.73537 GPRESSAVG: 42408500 -78.0833 39.84 -24.5492 40.4014 15.4307 -60.7672 -24.8348 -61.6815 -2.87039 TIMING: 42408500 CPU: 36033, 0.00951583/step Wall: 36033, 0.00951583/step, 20.0665 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42408500 1954.3528 10228.3832 6896.4129 96.3848 -81499.9975 745.7895 0.0000 0.0000 24463.7104 -37114.9639 310.8880 -61578.6743 -36942.1143 310.1938 154.0270 148.3348 350424.8326 -21.6912 -21.8410 LDB: ============= START OF LOAD BALANCING ============== 36039 LDB: ============== END OF LOAD BALANCING =============== 36039 LDB: =============== DONE WITH MIGRATION ================ 36039 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36039.4 LDB: Largest compute 78 load 0.045246 is 13.7% of average load 0.330841 LDB: Average compute 0.012461 is 3.8% of average load 0.330841 LDB: TIME 36039.4 LOAD: AVG 0.330841 MAX 0.365179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36039.4 LOAD: AVG 0.330841 MAX 0.365179 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36039.4 LOAD: AVG 0.330841 MAX 0.349418 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36039.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36039.4 PRESSURE: 42409000 -254.943 -27.6353 -66.2254 -27.6353 -17.9778 -50.8075 -66.2254 -50.8075 -499.096 GPRESSURE: 42409000 -203.45 0.75389 30.7618 -8.88104 12.7983 -158.776 -132.367 -135.188 -500.997 PRESSAVG: 42409000 59.9504 25.4534 -28.6298 25.4534 8.3481 -20.1476 -28.6298 -20.1476 -14.6375 GPRESSAVG: 42409000 59.2818 23.7557 -28.6539 24.7798 8.59316 -20.4574 -30.3848 -20.9386 -16.1538 TIMING: 42409000 CPU: 36037.8, 0.00958663/step Wall: 36037.8, 0.00958663/step, 20.2145 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42409000 1879.5098 10335.8274 6878.4094 84.1515 -81212.7743 468.7543 0.0000 0.0000 24652.1616 -36913.9603 313.2829 -61566.1220 -36732.6635 310.4587 -257.3390 -230.5495 350419.7313 17.8870 17.2404 PRESSURE: 42409500 -162.85 -245.34 274.524 -245.34 -337.901 -98.4088 274.524 -98.4088 315.154 GPRESSURE: 42409500 -121.08 -88.2176 248.809 -81.4415 -402.547 -93.8483 335.458 -32.4816 340.158 PRESSAVG: 42409500 11.528 31.4727 12.2326 31.4727 31.1 -21.0743 12.2326 -21.0743 3.63791 GPRESSAVG: 42409500 12.824 31.5586 12.0907 31.287 31.2411 -20.2122 14.7022 -22.3598 4.08221 TIMING: 42409500 CPU: 36042.6, 0.00961079/step Wall: 36042.6, 0.00961079/step, 20.2641 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42409500 1937.8668 10511.3635 6898.4384 100.2924 -81538.3169 625.7485 0.0000 0.0000 24464.4240 -37000.1833 310.8971 -61464.6073 -36812.1266 311.1398 -61.8653 -61.1562 349582.6552 15.4220 16.0491 PRESSURE: 42410000 270.342 -153.243 159.028 -153.243 150.05 -397.772 159.028 -397.772 186.966 GPRESSURE: 42410000 314.904 -316.9 41.0198 -106.07 223.554 -222.074 125.118 -533.587 188.587 PRESSAVG: 42410000 -41.1117 1.65013 14.6478 1.65013 79.4756 -45.4046 14.6478 -45.4046 1.7862 GPRESSAVG: 42410000 -41.5077 1.96289 15.6888 3.78508 81.0386 -45.2597 15.492 -46.9953 0.0166145 TIMING: 42410000 CPU: 36047.4, 0.00963308/step Wall: 36047.4, 0.00963308/step, 20.3097 hours remaining, 3932.792969 MB of memory 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 1906.9433 10572.2429 6805.7436 84.7520 -81817.6779 867.1144 0.0000 0.0000 24326.0179 -37254.8638 309.1382 -61580.8817 -37073.7618 310.3063 202.4527 242.3483 349695.7141 13.3834 13.1825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42410000 WRITING COORDINATES TO DCD FILE AT STEP 42410000 WRITING COORDINATES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42410500 371.307 -15.4594 39.8908 -15.4594 561.019 -25.3566 39.8908 -25.3566 208.739 GPRESSURE: 42410500 380.028 -12.474 15.3968 19.6287 695.337 -91.9902 48.8873 -41.9213 202.59 PRESSAVG: 42410500 -34.7386 35.3072 -44.9841 35.3072 28.7187 -49.7244 -44.9841 -49.7244 -12.5573 GPRESSAVG: 42410500 -34.6368 35.6278 -45.0021 35.9918 28.0418 -49.0223 -44.5633 -48.2009 -12.2777 TIMING: 42410500 CPU: 36052.2, 0.00961231/step Wall: 36052.2, 0.00961231/step, 20.2646 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42410500 1866.3713 10432.4788 6858.4307 90.4619 -81519.6343 663.0778 0.0000 0.0000 24525.5072 -37083.3066 311.6733 -61608.8138 -36909.3539 309.9970 380.3547 425.9852 349062.1706 -6.1924 -6.2909 LDB: ============= START OF LOAD BALANCING ============== 36054.4 LDB: ============== END OF LOAD BALANCING =============== 36054.4 LDB: =============== DONE WITH MIGRATION ================ 36054.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36054.8 LDB: Largest compute 78 load 0.046827 is 14.2% of average load 0.328874 LDB: Average compute 0.012442 is 3.8% of average load 0.328874 LDB: TIME 36054.8 LOAD: AVG 0.328874 MAX 0.362283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36054.8 LOAD: AVG 0.328874 MAX 0.362283 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36054.8 LOAD: AVG 0.328874 MAX 0.348158 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36054.8 LDB: =============== DONE WITH MIGRATION ================ 36054.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42411000 -1068.27 252.961 -281.118 252.961 -476.699 339.367 -281.118 339.367 -706.921 GPRESSURE: 42411000 -1029.04 253.078 -226.859 143.028 -446.57 217.605 -161.08 295 -718.219 PRESSAVG: 42411000 -28.0297 35.8098 22.0042 35.8098 26.9352 -17.3214 22.0042 -17.3214 22.8998 GPRESSAVG: 42411000 -29.1104 36.7505 21.6151 35.2605 28.7551 -16.9812 20.8653 -16.1569 22.3856 TIMING: 42411000 CPU: 36057.1, 0.00967059/step Wall: 36057.1, 0.00967059/step, 20.3861 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42411000 1942.6953 10493.1394 6805.1222 96.0672 -81335.1016 419.4598 0.0000 0.0000 24620.4637 -36958.1540 312.8801 -61578.6177 -36777.2562 310.4852 -750.6298 -731.2780 351325.8831 7.2684 7.3434 PRESSURE: 42411500 -100.602 70.0875 -50.8947 70.0875 175.647 -22.9887 -50.8947 -22.9887 207.78 GPRESSURE: 42411500 -50.5436 89.1287 -206.159 -35.1097 184.892 153.867 113.02 -135.853 249.441 PRESSAVG: 42411500 -45.7887 47.681 -49.0517 47.681 4.60595 6.46248 -49.0517 6.46248 10.7223 GPRESSAVG: 42411500 -44.3834 46.1246 -48.4559 48.8902 5.56497 5.32112 -50.8563 6.06164 11.1538 TIMING: 42411500 CPU: 36061.9, 0.00964756/step Wall: 36061.9, 0.00964756/step, 20.3362 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42411500 1920.0088 10558.2888 6886.2968 87.8945 -81202.5647 510.7357 0.0000 0.0000 24495.7351 -36743.6050 311.2950 -61239.3401 -36571.9517 312.1446 94.2747 127.9298 350138.6261 -10.1535 -9.2215 PRESSURE: 42412000 -227.438 176.481 87.0376 176.481 339.133 -62.8944 87.0376 -62.8944 -314.715 GPRESSURE: 42412000 -224.385 70.6103 164.032 -95.9509 412.684 73.1001 77.1287 35.5112 -292.255 PRESSAVG: 42412000 -5.78147 76.6333 20.7248 76.6333 -3.07637 -29.7384 20.7248 -29.7384 -9.70132 GPRESSAVG: 42412000 -7.30875 75.1352 20.6685 75.3856 -1.70182 -29.9082 22.5524 -29.2527 -10.1529 TIMING: 42412000 CPU: 36066.7, 0.00962701/step Wall: 36066.7, 0.00962701/step, 20.2916 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42412000 1921.7974 10496.9783 6897.5675 85.7291 -81081.8783 479.0340 0.0000 0.0000 24488.3636 -36712.4084 311.2013 -61200.7720 -36533.0286 311.9135 -67.6736 -34.6517 349818.4139 -6.1864 -6.3878 LDB: ============= START OF LOAD BALANCING ============== 36069.9 LDB: ============== END OF LOAD BALANCING =============== 36069.9 LDB: =============== DONE WITH MIGRATION ================ 36069.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36070.2 LDB: Largest compute 78 load 0.044136 is 13.4% of average load 0.328889 LDB: Average compute 0.012423 is 3.8% of average load 0.328889 LDB: TIME 36070.2 LOAD: AVG 0.328889 MAX 0.350857 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36070.2 LOAD: AVG 0.328889 MAX 0.350857 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36070.2 LOAD: AVG 0.328889 MAX 0.347744 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36070.2 LDB: =============== DONE WITH MIGRATION ================ 36070.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42412500 591.649 -164.106 -157.288 -164.106 283.693 -91.3521 -157.288 -91.3521 94.4999 GPRESSURE: 42412500 560.742 -86.8683 -194.969 -91.3874 218.212 -97.3133 -218.536 -84.939 230.239 PRESSAVG: 42412500 7.8447 81.0578 -14.9029 81.0578 30.9833 28.7165 -14.9029 28.7165 -25.4979 GPRESSAVG: 42412500 7.61444 82.397 -13.6817 81.0515 30.428 27.8272 -13.6326 28.7572 -24.7872 TIMING: 42412500 CPU: 36071.5, 0.0096551/step Wall: 36071.5, 0.0096551/step, 20.3495 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42412500 1939.7433 10462.0675 6915.5250 95.9561 -81108.6548 694.6541 0.0000 0.0000 24274.0290 -36726.6799 308.4775 -61000.7089 -36548.4179 311.5989 323.2806 336.3976 351357.2367 4.4434 4.4184 PRESSURE: 42413000 84.5427 -60.7508 34.4625 -60.7508 -47.9647 109.448 34.4625 109.448 466.87 GPRESSURE: 42413000 87.1415 -83.3742 13.2826 74.8287 14.3443 1.33071 -158.772 103.083 486.703 PRESSAVG: 42413000 -22.0132 11.4162 -2.36738 11.4162 100.398 57.8122 -2.36738 57.8122 -19.0669 GPRESSAVG: 42413000 -22.6803 13.1159 -5.25703 11.3001 100.523 56.4418 -1.72892 56.9203 -18.8129 TIMING: 42413000 CPU: 36076.3, 0.00954607/step Wall: 36076.3, 0.00954607/step, 20.1184 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42413000 1879.1928 10434.2615 6920.2004 84.2806 -81537.2123 598.3464 0.0000 0.0000 24336.8127 -37284.1180 309.2754 -61620.9307 -37107.4988 311.3418 167.8159 196.0631 349592.8746 19.7727 19.6766 PRESSURE: 42413500 113.23 -208.676 -178.967 -208.676 -217.738 43.5366 -178.967 43.5366 290.221 GPRESSURE: 42413500 200.965 -245.62 -252.225 -6.77597 -187.565 54.323 -67.8741 -75.6924 219.55 PRESSAVG: 42413500 -47.7083 49.1147 -32.154 49.1147 24.3422 31.1833 -32.154 31.1833 4.43392 GPRESSAVG: 42413500 -48.158 49.7718 -30.5428 48.8304 22.417 32.9702 -33.2921 33.6468 4.73553 TIMING: 42413500 CPU: 36081.1, 0.00952735/step Wall: 36081.1, 0.00952735/step, 20.0776 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42413500 1887.7766 10377.8940 6856.6417 92.6009 -81313.6176 683.5308 0.0000 0.0000 24446.0564 -36969.1172 310.6637 -61415.1736 -36788.2743 308.8731 61.9044 77.6499 350583.3572 -6.3107 -7.0018 LDB: ============= START OF LOAD BALANCING ============== 36085.2 LDB: ============== END OF LOAD BALANCING =============== 36085.2 LDB: =============== DONE WITH MIGRATION ================ 36085.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36085.6 LDB: Largest compute 78 load 0.045216 is 13.7% of average load 0.330369 LDB: Average compute 0.012483 is 3.8% of average load 0.330369 LDB: TIME 36085.6 LOAD: AVG 0.330369 MAX 0.354225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36085.6 LOAD: AVG 0.330369 MAX 0.354225 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36085.6 LOAD: AVG 0.330369 MAX 0.349963 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36085.6 LDB: =============== DONE WITH MIGRATION ================ 36085.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42414000 352.045 311.532 -137.571 311.532 384.331 178.02 -137.571 178.02 593.811 GPRESSURE: 42414000 274.435 150.237 -20.6285 337.756 537.06 332.078 -260.54 109.694 563.565 PRESSAVG: 42414000 -14.2802 101.155 0.768394 101.155 34.8771 -19.0753 0.768394 -19.0753 2.11242 GPRESSAVG: 42414000 -15.6068 101.65 -0.104228 103.604 35.5428 -19.4517 0.852362 -18.9446 2.00564 TIMING: 42414000 CPU: 36085.9, 0.00965252/step Wall: 36085.9, 0.00965252/step, 20.34 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42414000 1885.5693 10407.8154 6906.6931 94.6384 -81532.8396 687.2204 0.0000 0.0000 24330.7944 -37220.1086 309.1989 -61550.9030 -37047.7042 309.9485 443.3954 458.3533 349256.0368 7.5698 7.3139 PRESSURE: 42414500 -395.344 -363.758 -405.943 -363.758 202.595 129.079 -405.943 129.079 -925.127 GPRESSURE: 42414500 -379.83 -334.798 -269.625 -331.76 -8.51084 101.012 -327.748 -6.92283 -703.759 PRESSAVG: 42414500 -25.455 77.8414 -62.7138 77.8414 -0.972989 62.3884 -62.7138 62.3884 10.2849 GPRESSAVG: 42414500 -25.588 77.7714 -62.0022 77.063 -0.614957 61.9645 -64.1101 62.6916 10.2959 TIMING: 42414500 CPU: 36090.7, 0.00965669/step Wall: 36090.7, 0.00965669/step, 20.3474 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42414500 1903.4512 10430.1105 6857.0367 84.4788 -81630.5674 624.1329 0.0000 0.0000 24521.5035 -37209.8539 311.6225 -61731.3574 -37035.5776 309.7215 -372.6252 -364.0333 349870.4325 -5.3810 -5.3023 PRESSURE: 42415000 -208.086 -29.5214 -26.5837 -29.5214 -396.278 -157.491 -26.5837 -157.491 125.744 GPRESSURE: 42415000 -186.859 14.0362 62.1871 4.0716 -429.52 -155.907 -95.3293 -49.5623 144.604 PRESSAVG: 42415000 23.0888 2.50269 1.46553 2.50269 35.0005 -20.206 1.46553 -20.206 -3.1565 GPRESSAVG: 42415000 22.6634 3.25046 0.396711 4.29227 34.438 -21.7985 3.70064 -18.53 -3.77902 TIMING: 42415000 CPU: 36095.5, 0.00964153/step Wall: 36095.5, 0.00964154/step, 20.3142 hours remaining, 3932.792969 MB of memory 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 1862.1119 10395.2192 6860.7483 99.0822 -80852.7295 295.6801 0.0000 0.0000 24243.7872 -37096.1005 308.0932 -61339.8877 -36913.6170 309.3426 -159.5397 -157.2582 351323.4520 18.3109 17.7741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42415000 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 LDB: ============= START OF LOAD BALANCING ============== 36100.7 LDB: ============== END OF LOAD BALANCING =============== 36100.7 LDB: =============== DONE WITH MIGRATION ================ 36100.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36101.1 LDB: Largest compute 78 load 0.046960 is 14.2% of average load 0.330126 LDB: Average compute 0.012410 is 3.8% of average load 0.330126 LDB: TIME 36101.1 LOAD: AVG 0.330126 MAX 0.353812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36101.1 LOAD: AVG 0.330126 MAX 0.353812 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36101.1 LOAD: AVG 0.330126 MAX 0.34707 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36101.1 LDB: =============== DONE WITH MIGRATION ================ 36101.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42415500 66.27 -168.464 -84.4464 -168.464 -262.4 -208.972 -84.4463 -208.972 -490.644 GPRESSURE: 42415500 47.3092 26.4508 -90.0354 -180.777 -218.048 -101.142 -68.8422 -55.298 -428.035 PRESSAVG: 42415500 0.620507 0.716534 19.7366 0.716534 36.3826 -45.3095 19.7366 -45.3095 -6.85144 GPRESSAVG: 42415500 2.02954 2.04231 18.7152 2.00873 35.4534 -44.4562 21.0005 -47.7229 -7.79953 TIMING: 42415500 CPU: 36100.4, 0.0097675/step Wall: 36100.4, 0.0097675/step, 20.5782 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42415500 1865.8470 10351.8570 6912.2966 90.9982 -81243.6607 543.3997 0.0000 0.0000 24563.9022 -36915.3600 312.1613 -61479.2622 -36734.6668 309.8362 -228.9248 -199.5913 351207.9730 10.0506 9.8945 PRESSURE: 42416000 -333.34 283.842 -8.64583 283.842 -260.079 -88.3745 -8.64583 -88.3745 -135.559 GPRESSURE: 42416000 -305.866 154.667 128.798 274.611 -211.382 61.0938 -37.2084 -127.238 -167.676 PRESSAVG: 42416000 12.2072 12.8514 58.4947 12.8514 8.54556 8.90287 58.4947 8.90287 18.4508 GPRESSAVG: 42416000 12.0668 11.7681 60.8815 13.5926 7.63826 9.96772 55.9887 12.2136 18.7861 TIMING: 42416000 CPU: 36105.2, 0.00955681/step Wall: 36105.2, 0.00955681/step, 20.133 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42416000 1946.3487 10419.1880 6965.1368 82.0579 -81313.6959 413.0685 0.0000 0.0000 24381.2814 -37106.6145 309.8405 -61487.8959 -36924.3319 309.7122 -242.9928 -228.3080 349457.5769 13.0678 12.8304 PRESSURE: 42416500 -148.671 147.392 112.796 147.392 -244.039 -179.118 112.796 -179.118 388.238 GPRESSURE: 42416500 -229.45 133.056 53.5624 109.549 -122.395 -191.645 108.463 -72.0285 417.625 PRESSAVG: 42416500 13.5646 3.97406 46.3232 3.97406 -24.0635 -16.324 46.3232 -16.324 0.412011 GPRESSAVG: 42416500 13.1141 7.38242 46.6088 2.67991 -23.7235 -17.3918 45.6542 -16.2236 -0.84616 TIMING: 42416500 CPU: 36110, 0.00967559/step Wall: 36110, 0.00967559/step, 20.3819 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42416500 1948.9788 10486.8761 6943.3419 76.9017 -81419.2219 622.8050 0.0000 0.0000 24518.5455 -36821.7730 311.5849 -61340.3185 -36641.1055 310.3647 -1.4908 21.9267 349145.7120 -3.3623 -3.8185 LDB: ============= START OF LOAD BALANCING ============== 36116.1 LDB: ============== END OF LOAD BALANCING =============== 36116.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36116.1 LDB: ============= START OF LOAD BALANCING ============== 36116.5 LDB: Largest compute 78 load 0.046471 is 14.1% of average load 0.328835 LDB: Average compute 0.012411 is 3.8% of average load 0.328835 LDB: TIME 36116.5 LOAD: AVG 0.328835 MAX 0.354415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36116.5 LOAD: AVG 0.328835 MAX 0.354415 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36116.5 LOAD: AVG 0.328835 MAX 0.348323 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36116.5 LDB: =============== DONE WITH MIGRATION ================ 36116.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42417000 395.338 172.615 330.67 172.615 -500.229 -139.617 330.67 -139.617 189.854 GPRESSURE: 42417000 258.656 49.3622 330.335 127.054 -337.622 -134.242 293.795 -46.4346 187.848 PRESSAVG: 42417000 13.1776 6.23585 23.3536 6.23585 -33.1225 -4.96473 23.3536 -4.96473 -18.2217 GPRESSAVG: 42417000 11.7745 7.50563 23.4946 7.15855 -33.0502 -5.12207 21.7451 -4.69727 -16.5144 TIMING: 42417000 CPU: 36114.9, 0.00973261/step Wall: 36114.9, 0.00973261/step, 20.5007 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42417000 1888.7656 10408.2084 6887.4290 85.8736 -81452.3694 749.6784 0.0000 0.0000 24374.0910 -37058.3233 309.7491 -61432.4143 -36879.6823 310.7794 28.3209 36.2941 350683.1492 -12.7222 -12.5967 PRESSURE: 42417500 62.0256 -153.544 139.509 -153.544 279.65 39.2217 139.509 39.2217 -51.9878 GPRESSURE: 42417500 124.8 20.2597 20.2198 -426.457 158.651 -2.21922 329.788 136.882 102.658 PRESSAVG: 42417500 44.5929 30.668 -14.3334 30.668 -12.1957 -20.3497 -14.3334 -20.3497 2.49426 GPRESSAVG: 42417500 45.8629 31.1689 -14.0455 27.8965 -12.6394 -20.0392 -13.9083 -20.8037 2.65362 TIMING: 42417500 CPU: 36119.8, 0.00969702/step Wall: 36119.8, 0.00969702/step, 20.4243 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42417500 1948.2881 10555.2339 6900.2160 84.7798 -81289.1075 541.9968 0.0000 0.0000 24572.9342 -36685.6588 312.2760 -61258.5930 -36512.4341 310.4468 96.5625 128.7030 350769.3478 11.6305 11.9591 PRESSURE: 42418000 -306.919 78.5837 -57.5319 78.5837 -32.615 230.191 -57.5319 230.191 -84.5051 GPRESSURE: 42418000 -183.147 -10.8233 55.6181 49.3445 -86.9001 95.9804 11.1001 174.207 -104.771 PRESSAVG: 42418000 1.05221 25.1084 -13.1055 25.1084 19.3521 26.6615 -13.1055 26.6615 -11.8547 GPRESSAVG: 42418000 2.33879 26.4 -12.4004 26.3759 20.7749 26.287 -12.6693 25.9668 -12.812 TIMING: 42418000 CPU: 36124.7, 0.00979923/step Wall: 36124.7, 0.00979923/step, 20.6383 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42418000 1909.2050 10612.7945 6924.2601 90.8439 -81565.2757 679.4926 0.0000 0.0000 24351.3902 -36997.2893 309.4606 -61348.6795 -36831.2838 311.4059 -141.3464 -124.9394 349501.4356 2.8498 3.4339 PRESSURE: 42418500 349.415 305.457 -111.836 305.457 -75.9725 143.544 -111.836 143.544 -230.096 GPRESSURE: 42418500 385.538 123.927 -10.743 335.005 23.6099 82.9852 78.4124 143.256 -270.513 PRESSAVG: 42418500 24.8791 -4.2548 15.1382 -4.2548 12.2895 24.819 15.1382 24.819 4.86372 GPRESSAVG: 42418500 24.8617 -5.29607 13.4924 -3.75217 11.8945 26.0852 15.1516 24.9806 4.54678 TIMING: 42418500 CPU: 36129.5, 0.00974989/step Wall: 36129.5, 0.00974989/step, 20.533 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42418500 1873.0859 10470.1760 6916.3983 79.9995 -81245.6870 540.6788 0.0000 0.0000 24619.7737 -36745.5749 312.8713 -61365.3485 -36554.5059 311.9843 14.4488 46.2117 349758.9644 14.0108 13.7677 LDB: ============= START OF LOAD BALANCING ============== 36131.7 LDB: ============== END OF LOAD BALANCING =============== 36131.7 LDB: =============== DONE WITH MIGRATION ================ 36131.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36132.1 LDB: Largest compute 112 load 0.041201 is 12.5% of average load 0.330502 LDB: Average compute 0.012466 is 3.8% of average load 0.330502 LDB: TIME 36132.1 LOAD: AVG 0.330502 MAX 0.357313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.79 MB LDB: TIME 36132.1 LOAD: AVG 0.330502 MAX 0.357313 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: TIME 36132.1 LOAD: AVG 0.330502 MAX 0.349592 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.79 MB LDB: ============== END OF LOAD BALANCING =============== 36132.1 LDB: =============== DONE WITH MIGRATION ================ 36132.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42419000 -242.807 54.279 -167.827 54.279 -500.716 -1.25578 -167.827 -1.25578 239.488 GPRESSURE: 42419000 -148.598 8.79348 -199.254 -39.5189 -342.637 49.6693 79.2272 -256.118 27.2058 PRESSAVG: 42419000 56.0311 -3.86465 3.66792 -3.86465 38.539 57.5774 3.66792 57.5774 -10.9963 GPRESSAVG: 42419000 56.3214 -3.22951 2.85306 -7.44529 36.6685 56.3602 2.2791 57.6795 -11.2321 TIMING: 42419000 CPU: 36134.4, 0.00973124/step Wall: 36134.4, 0.00973124/step, 20.4924 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42419000 1859.4745 10550.8257 6898.8944 87.7570 -81584.3956 664.8655 0.0000 0.0000 24501.6839 -37020.8946 311.3706 -61522.5785 -36845.1427 310.6084 -168.0117 -154.6761 350721.8057 27.8579 27.2526 PRESSURE: 42419500 -238.069 -171.387 9.20227 -171.387 -104.944 -348.682 9.20227 -348.682 -585.137 GPRESSURE: 42419500 -154.424 -4.90384 241.603 -126.92 -90.5757 -333.783 236.685 -314.883 -626.58 PRESSAVG: 42419500 78.0967 -4.11953 5.94761 -4.11953 18.2792 37.0572 5.94761 37.0572 7.84606 GPRESSAVG: 42419500 76.6549 -2.69786 7.70687 -4.18204 20.6192 38.6041 7.49472 39.4707 5.48625 TIMING: 42419500 CPU: 36139.3, 0.00973059/step Wall: 36139.3, 0.00973059/step, 20.4897 hours remaining, 3932.792969 MB of memory in use. ENERGY: 42419500 1899.9456 10479.9409 6905.1294 96.6880 -81234.3552 322.6641 0.0000 0.0000 24462.4489 -37067.5382 310.8720 -61529.9871 -36886.0967 310.8307 -309.3835 -290.5266 348844.4711 34.7406 34.2534 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 -224.38 396.094 107.732 396.094 -362.485 120.62 107.732 120.62 -236.496 GPRESSURE: 42420000 -118.565 220.305 136.271 347.702 -262.3 112.868 -15.6283 209.668 -412.872 PRESSAVG: 42420000 -30.2766 19.0299 13.6937 19.0299 7.50817 -33.8916 13.6937 -33.8916 26.1418 GPRESSAVG: 42420000 -30.1734 18.5852 12.2148 20.1012 7.65542 -33.1085 13.2421 -34.7304 26.444 TIMING: 42420000 CPU: 36144.2, 0.00979258/step Wall: 36144.2, 0.00979258/step, 20.6188 hours remaining, 3932.921875 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: 42420000 1860.7832 10392.4934 6919.8199 110.1147 -80872.0559 370.2593 0.0000 0.0000 24481.0218 -36737.5635 311.1080 -61218.5853 -36558.2929 310.8397 -274.4539 -264.5789 350844.4083 1.1244 1.3087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42420000 LDB: ============= START OF LOAD BALANCING ============== 36147.4 LDB: ============== END OF LOAD BALANCING =============== 36147.4 LDB: =============== DONE WITH MIGRATION ================ 36147.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36147.8 LDB: Largest compute 78 load 0.042181 is 12.8% of average load 0.330361 LDB: Average compute 0.012462 is 3.8% of average load 0.330361 LDB: TIME 36147.8 LOAD: AVG 0.330361 MAX 0.361361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36147.8 LOAD: AVG 0.330361 MAX 0.361361 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36147.8 LOAD: AVG 0.330361 MAX 0.349578 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36147.8 LDB: =============== DONE WITH MIGRATION ================ 36147.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42420500 -5.97303 73.4246 148.786 73.4246 -61.8954 72.6395 148.786 72.6395 370.113 GPRESSURE: 42420500 -57.0338 35.0341 -10.9683 -34.7553 65.842 107.102 119.394 -85.6282 308.86 PRESSAVG: 42420500 7.21983 -0.263283 19.6435 -0.263283 29.727 46.937 19.6435 46.937 -0.884412 GPRESSAVG: 42420500 7.49267 1.01619 20.6333 -0.453419 30.4169 46.3165 20.064 47.3959 -1.4358 TIMING: 42420500 CPU: 36149.1, 0.00983151/step Wall: 36149.1, 0.00983151/step, 20.6994 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42420500 1931.4287 10526.3155 6946.4750 89.6266 -81576.6320 658.2281 0.0000 0.0000 24375.0913 -37049.4669 309.7618 -61424.5583 -36873.9844 311.6488 100.7482 105.8893 349742.6226 12.0208 12.1579 PRESSURE: 42421000 -113.789 -233.351 256.641 -233.351 26.2988 287.32 256.641 287.32 357.151 GPRESSURE: 42421000 -142.582 -231.763 210.76 -252.815 126.544 215.711 235.745 251.401 275.862 PRESSAVG: 42421000 4.44905 30.4629 -1.83626 30.4629 -25.0517 2.14792 -1.83626 2.14792 -0.369605 GPRESSAVG: 42421000 4.12999 27.0815 -0.331436 30.4203 -24.0061 0.990138 -3.43247 1.58042 -0.0688877 TIMING: 42421000 CPU: 36153.9, 0.00960285/step Wall: 36153.9, 0.00960285/step, 20.2167 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42421000 1892.1728 10400.9983 6923.2766 88.8666 -81252.4829 582.0390 0.0000 0.0000 24464.3451 -36900.7844 310.8961 -61365.1295 -36721.3842 311.2510 89.8867 86.6082 350372.6588 -6.9907 -6.6483 PRESSURE: 42421500 -222.06 -51.3705 137.724 -51.3705 -75.3135 -18.33 137.724 -18.33 -123.761 GPRESSURE: 42421500 -208.011 -293.76 127.895 -131.827 -30.7032 60.6576 248.455 -180.904 -156.046 PRESSAVG: 42421500 4.88136 -53.2083 -90.4774 -53.2083 6.66664 52.3645 -90.4774 52.3645 -16.1216 GPRESSAVG: 42421500 4.92292 -52.194 -89.7614 -54.7782 4.90446 53.1435 -91.1412 52.5839 -15.1961 TIMING: 42421500 CPU: 36158.7, 0.0096197/step Wall: 36158.7, 0.0096197/step, 20.2508 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42421500 1890.0845 10439.4909 6967.0643 86.8371 -81600.3011 789.2595 0.0000 0.0000 24299.8202 -37127.7445 308.8053 -61427.5647 -36953.7155 310.2487 -140.3782 -131.5865 350909.3356 -1.5245 -1.7896 LDB: ============= START OF LOAD BALANCING ============== 36162.8 LDB: ============== END OF LOAD BALANCING =============== 36162.8 LDB: =============== DONE WITH MIGRATION ================ 36162.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36163.2 LDB: Largest compute 2560 load 0.041777 is 12.7% of average load 0.329493 LDB: Average compute 0.012427 is 3.8% of average load 0.329493 LDB: TIME 36163.2 LOAD: AVG 0.329493 MAX 0.355386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36163.2 LOAD: AVG 0.329493 MAX 0.355386 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36163.2 LOAD: AVG 0.329493 MAX 0.348185 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36163.2 LDB: =============== DONE WITH MIGRATION ================ 36163.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42422000 193.866 245.291 -295.965 245.291 -509.867 50.6518 -295.965 50.6518 85.2665 GPRESSURE: 42422000 233.842 296.915 -387.608 192.764 -453.962 190.021 -272.897 -54.6322 -16.5278 PRESSAVG: 42422000 14.0735 1.02046 -23.0486 1.02046 -7.11738 28.3876 -23.0486 28.3876 -1.3784 GPRESSAVG: 42422000 14.054 0.447938 -21.1512 1.11951 -5.19843 29.4839 -24.6309 29.7063 -1.37733 TIMING: 42422000 CPU: 36163.5, 0.00965458/step Wall: 36163.5, 0.00965458/step, 20.3229 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42422000 1908.1491 10359.0051 6910.6570 81.2461 -81543.0655 683.2927 0.0000 0.0000 24273.2643 -37327.4512 308.4678 -61600.7154 -37146.9070 309.7141 -76.9115 -78.8827 350978.0208 1.8592 2.4928 PRESSURE: 42422500 814.951 220.475 108.887 220.475 480.599 -92.2603 108.887 -92.2603 673.435 GPRESSURE: 42422500 1044.17 272.944 17.637 48.0109 445.322 -48.4572 47.2035 -41.2465 601.579 PRESSAVG: 42422500 60.1036 -43.829 40.6533 -43.829 -67.0729 55.2272 40.6533 55.2272 -16.4734 GPRESSAVG: 42422500 58.9439 -42.9978 39.4753 -42.7185 -67.9107 53.1452 40.0122 55.257 -16.7516 TIMING: 42422500 CPU: 36168.3, 0.00954327/step Wall: 36168.3, 0.00954327/step, 20.0873 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42422500 1933.5712 10462.5797 6947.7377 100.9473 -81407.8487 697.0115 0.0000 0.0000 24179.3159 -37086.6854 307.2739 -61266.0012 -36901.4051 309.9132 656.3282 697.0241 350250.2878 -7.8142 -8.5728 PRESSURE: 42423000 -702.852 198.114 -285.139 198.114 -169.764 -237.513 -285.139 -237.513 -131.755 GPRESSURE: 42423000 -666.4 228.356 -186.614 192.919 -151.456 -191.004 -296.397 -148.854 -117.527 PRESSAVG: 42423000 47.7401 1.94478 45.7831 1.94478 -58.9632 36.8082 45.7831 36.8082 7.46912 GPRESSAVG: 42423000 48.6118 2.14233 45.4347 -0.0339915 -58.9405 37.9511 46.7002 36.2803 6.45485 TIMING: 42423000 CPU: 36173.1, 0.00960677/step Wall: 36173.1, 0.00960677/step, 20.2196 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42423000 1895.4581 10483.8083 6911.7990 87.8414 -81729.7972 808.3132 0.0000 0.0000 24379.8110 -37162.7663 309.8218 -61542.5772 -36984.1294 309.6338 -334.7905 -311.7942 349338.8083 -1.2513 -1.2913 LDB: ============= START OF LOAD BALANCING ============== 36178.2 LDB: ============== END OF LOAD BALANCING =============== 36178.2 LDB: =============== DONE WITH MIGRATION ================ 36178.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36178.6 LDB: Largest compute 78 load 0.044380 is 13.5% of average load 0.329930 LDB: Average compute 0.012437 is 3.8% of average load 0.329930 LDB: TIME 36178.6 LOAD: AVG 0.32993 MAX 0.358394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36178.6 LOAD: AVG 0.32993 MAX 0.358394 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36178.6 LOAD: AVG 0.32993 MAX 0.349298 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36178.6 LDB: =============== DONE WITH MIGRATION ================ 36178.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42423500 845.037 -238.891 -75.8824 -238.891 304.437 342.283 -75.8824 342.283 152.432 GPRESSURE: 42423500 888.848 -302.84 61.1436 -91.5702 306.316 161.508 -75.3189 167.735 170.683 PRESSAVG: 42423500 26.438 -1.33495 20.6593 -1.33495 17.5965 80.8807 20.6593 80.8807 -32.3951 GPRESSAVG: 42423500 27.0672 -2.05592 21.1883 -0.668432 16.5739 80.7109 20.1625 81.9344 -32.9715 TIMING: 42423500 CPU: 36177.9, 0.0096434/step Wall: 36177.9, 0.0096434/step, 20.2953 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42423500 1899.1654 10434.4614 6969.8721 75.1813 -81694.5356 784.6178 0.0000 0.0000 24436.1713 -37095.0663 310.5380 -61531.2377 -36924.2887 310.0257 433.9685 455.2825 349789.4646 3.8798 3.5565 PRESSURE: 42424000 -3.14375 90.7407 201.184 90.7407 -264.895 43.1622 201.184 43.1622 -62.797 GPRESSURE: 42424000 20.9877 114.994 192.81 -37.2651 -342.692 131.383 151.188 210.226 -10.8605 PRESSAVG: 42424000 5.74078 -7.03358 17.4161 -7.03358 57.0843 80.1243 17.4161 80.1243 19.9845 GPRESSAVG: 42424000 7.09411 -7.05267 17.414 -5.3087 55.9861 84.2707 16.4916 81.0775 19.9119 TIMING: 42424000 CPU: 36182.7, 0.00964217/step Wall: 36182.7, 0.00964218/step, 20.2914 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42424000 1882.5999 10428.2321 6985.1312 85.2020 -81238.2691 344.2783 0.0000 0.0000 24390.7673 -37122.0582 309.9610 -61512.8255 -36939.7244 309.6858 -110.2787 -110.8551 349249.8462 27.6032 27.6640 PRESSURE: 42424500 -105.658 28.2826 44.903 28.2826 -677.281 -64.4605 44.903 -64.4605 156.59 GPRESSURE: 42424500 -247.9 169.667 115.448 -176.549 -513.096 -129.342 30.8565 -7.94721 195.083 PRESSAVG: 42424500 31.6553 34.6796 0.583803 34.6796 -39.1137 60.7758 0.583803 60.7758 -5.72522 GPRESSAVG: 42424500 31.6433 35.5618 0.832554 32.7426 -38.5872 60.6519 -0.601779 60.9889 -6.72853 TIMING: 42424500 CPU: 36187.5, 0.0096172/step Wall: 36187.5, 0.0096172/step, 20.2375 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42424500 1869.2309 10465.3353 6908.9489 93.0044 -81765.1683 644.5391 0.0000 0.0000 24567.7115 -37216.3982 312.2097 -61784.1097 -37035.0043 309.9986 -208.7829 -188.6376 351799.9317 -4.3945 -4.5575 LDB: ============= START OF LOAD BALANCING ============== 36193.6 LDB: ============== END OF LOAD BALANCING =============== 36193.6 LDB: =============== DONE WITH MIGRATION ================ 36193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36194 LDB: Largest compute 2560 load 0.044324 is 13.4% of average load 0.329730 LDB: Average compute 0.012453 is 3.8% of average load 0.329730 LDB: TIME 36194 LOAD: AVG 0.32973 MAX 0.355081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36194 LOAD: AVG 0.32973 MAX 0.355081 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36194 LOAD: AVG 0.32973 MAX 0.349216 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36194 LDB: =============== DONE WITH MIGRATION ================ 36194 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 PRESSURE: 42425000 6.82593 65.0069 -505.302 65.0069 123.899 -113.808 -505.302 -113.808 329.614 GPRESSURE: 42425000 98.1796 103.469 -470.762 -4.72281 240.871 -183.586 -383.39 -94.9565 124.794 PRESSAVG: 42425000 8.25903 13.0194 2.60238 13.0194 -86.1705 14.2325 2.60238 14.2325 -28.9547 GPRESSAVG: 42425000 9.36411 11.0415 1.58347 13.8966 -87.0972 13.2047 4.08029 14.1896 -29.7071 TIMING: 42425000 CPU: 36192.4, 0.0096641/step Wall: 36192.4, 0.0096641/step, 20.3349 hours remaining, 3932.921875 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: 42425000 1946.3062 10419.1058 6847.6917 84.8094 -81102.1926 468.4227 0.0000 0.0000 24441.5348 -36894.3220 310.6062 -61335.8568 -36721.6005 309.8919 153.4463 154.6149 350034.8125 -35.6220 -35.8134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42425000 WRITING VELOCITIES TO RESTART FILE AT STEP 42425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42425500 -168.463 2.6694 -299.298 2.6694 341.446 53.3574 -299.298 53.3574 100.306 GPRESSURE: 42425500 -34.3309 -42.752 -85.0007 -14.881 310.971 168.024 -328.868 203.853 66.8077 PRESSAVG: 42425500 -0.210079 -6.3535 -6.8836 -6.3535 23.2917 -3.32686 -6.8836 -3.32686 -2.87239 GPRESSAVG: 42425500 0.41994 -6.86679 -4.42355 -6.12654 23.0418 -2.1259 -4.33208 -3.11193 -3.12457 TIMING: 42425500 CPU: 36197.2, 0.00961185/step Wall: 36197.2, 0.00961185/step, 20.2236 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42425500 1914.9569 10349.7031 6892.1550 99.7397 -81308.2267 567.6176 0.0000 0.0000 24721.0939 -36762.9606 314.1589 -61484.0544 -36587.4557 311.2919 91.0967 114.4825 349731.7776 6.7364 6.7791 PRESSURE: 42426000 460.784 -31.723 -35.395 -31.723 -257.825 -71.9744 -35.395 -71.9744 408.218 GPRESSURE: 42426000 375.61 42.6264 -92.8097 -92.6739 -97.2777 -17.8309 -58.6263 -7.79527 450.127 PRESSAVG: 42426000 -46.5164 47.4007 -31.8048 47.4007 47.6901 -17.6275 -31.8048 -17.6275 5.7327 GPRESSAVG: 42426000 -47.5517 47.7673 -30.7252 45.8932 46.412 -17.4485 -33.9698 -17.3688 4.96567 TIMING: 42426000 CPU: 36202, 0.00962673/step Wall: 36202, 0.00962673/step, 20.2536 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42426000 1894.2754 10395.5149 6912.0231 91.8048 -81250.5832 571.0305 0.0000 0.0000 24444.7132 -36941.2213 310.6466 -61385.9345 -36758.0178 311.1760 203.7257 242.8199 350900.7846 2.3021 1.2753 PRESSURE: 42426500 -21.01 -363.55 500.006 -363.55 -32.9586 -106.317 500.006 -106.317 377.359 GPRESSURE: 42426500 81.905 -308.811 434.074 -253.769 -42.6825 -281.027 396.871 109.804 354.22 PRESSAVG: 42426500 30.9488 -67.2428 66.4477 -67.2428 -25.8838 46.779 66.4477 46.779 28.4076 GPRESSAVG: 42426500 28.32 -64.4896 67.988 -64.6142 -26.0317 48.0889 66.4938 46.7598 29.5557 TIMING: 42426500 CPU: 36206.8, 0.00965721/step Wall: 36206.8, 0.00965721/step, 20.3164 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42426500 1860.5989 10311.3146 6931.7719 94.8861 -81485.4721 707.6516 0.0000 0.0000 24371.9741 -37207.2749 309.7222 -61579.2490 -37032.8616 309.2016 107.7968 131.1476 350392.1391 11.1575 10.6147 LDB: ============= START OF LOAD BALANCING ============== 36209 LDB: ============== END OF LOAD BALANCING =============== 36209 LDB: =============== DONE WITH MIGRATION ================ 36209 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36209.4 LDB: Largest compute 2560 load 0.041638 is 12.6% of average load 0.329645 LDB: Average compute 0.012441 is 3.8% of average load 0.329645 LDB: TIME 36209.4 LOAD: AVG 0.329645 MAX 0.352589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36209.4 LOAD: AVG 0.329645 MAX 0.352589 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36209.4 LOAD: AVG 0.329645 MAX 0.348614 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36209.4 LDB: =============== DONE WITH MIGRATION ================ 36209.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42427000 63.9723 -54.5528 -139.337 -54.5528 -100.435 -73.5998 -139.337 -73.5998 -466.686 GPRESSURE: 42427000 250.966 63.505 -104.876 21.3846 -228.215 -119.241 -194.436 -188.028 -445.252 PRESSAVG: 42427000 22.5185 -69.2771 61.8446 -69.2771 2.10686 30.2144 61.8446 30.2144 -18.2437 GPRESSAVG: 42427000 23.1763 -69.5603 61.5446 -71.7216 0.538862 29.5791 61.3862 31.5103 -17.7661 TIMING: 42427000 CPU: 36211.6, 0.00960645/step Wall: 36211.6, 0.00960645/step, 20.2082 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42427000 1876.8435 10395.8221 6897.0078 91.0626 -81286.4416 576.3545 0.0000 0.0000 24371.8064 -37077.5446 309.7201 -61449.3510 -36904.9368 309.5862 -167.7165 -140.8335 350675.5486 2.1272 1.9830 PRESSURE: 42427500 -525.556 324.535 -77.914 324.535 366.113 -95.3699 -77.914 -95.3699 -132.718 GPRESSURE: 42427500 -327.646 299.073 -216.128 306.447 274.105 1.58133 -43.2392 -181.071 -79.0337 PRESSAVG: 42427500 -21.0686 -47.2006 31.4638 -47.2006 46.6118 35.4718 31.4638 35.4718 -16.1208 GPRESSAVG: 42427500 -20.7036 -46.6348 30.461 -44.372 46.4509 37.4831 31.475 31.6344 -16.0956 TIMING: 42427500 CPU: 36216.4, 0.00961083/step Wall: 36216.4, 0.00961083/step, 20.2161 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42427500 1818.9134 10393.9057 6903.5085 82.2601 -81401.0202 555.2179 0.0000 0.0000 24357.7816 -37289.4331 309.5419 -61647.2147 -37109.6061 309.6399 -97.3872 -44.1916 350756.0798 3.1408 3.2172 PRESSURE: 42428000 -158.52 200.335 -86.7263 200.335 186.667 -223.58 -86.7263 -223.58 439.889 GPRESSURE: 42428000 -33.35 256.761 -64.3248 89.5258 147.778 -250.856 -265.321 -256.495 438.155 PRESSAVG: 42428000 -94.4989 3.81996 -54.2895 3.81996 49.4397 39.0928 -54.2895 39.0928 -7.848 GPRESSAVG: 42428000 -94.5653 4.28329 -53.8599 2.51172 49.3471 36.2397 -52.6278 38.9851 -8.12762 TIMING: 42428000 CPU: 36221.2, 0.00954503/step Wall: 36221.2, 0.00954503/step, 20.0764 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42428000 1902.1259 10350.5952 6913.9036 81.8397 -81796.1297 844.9084 0.0000 0.0000 24485.3960 -37217.3608 311.1636 -61702.7568 -37036.6634 309.1235 156.0118 184.1946 349803.3880 -17.6357 -17.7819 LDB: ============= START OF LOAD BALANCING ============== 36224.4 LDB: ============== END OF LOAD BALANCING =============== 36224.4 LDB: =============== DONE WITH MIGRATION ================ 36224.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36224.7 LDB: Largest compute 107 load 0.043795 is 13.2% of average load 0.330786 LDB: Average compute 0.012438 is 3.8% of average load 0.330786 LDB: TIME 36224.7 LOAD: AVG 0.330786 MAX 0.357881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36224.7 LOAD: AVG 0.330786 MAX 0.357881 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36224.7 LOAD: AVG 0.330786 MAX 0.350139 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36224.7 LDB: =============== DONE WITH MIGRATION ================ 36224.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42428500 -265.48 160.375 -509.536 160.375 58.9722 -15.52 -509.536 -15.52 -6.64082 GPRESSURE: 42428500 -120.378 183.103 -434.336 168.866 67.3873 130.896 -433.594 -175.742 -81.5215 PRESSAVG: 42428500 -28.443 -49.0965 5.01243 -49.0965 72.3989 -5.11545 5.01243 -5.11545 -13.2788 GPRESSAVG: 42428500 -26.8507 -48.1343 4.8595 -49.4572 70.9324 -4.67631 4.70056 -2.86824 -13.097 TIMING: 42428500 CPU: 36226.1, 0.00973504/step Wall: 36226.1, 0.00973504/step, 20.4747 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42428500 1940.2712 10528.5442 6868.1871 88.6598 -81528.2867 803.6471 0.0000 0.0000 24467.4958 -36831.4816 310.9361 -61298.9774 -36656.5686 310.6160 -71.0496 -44.8374 350133.5255 10.2257 10.3282 PRESSURE: 42429000 -267.059 -404.795 -188.913 -404.795 171.25 -304.458 -188.913 -304.458 19.3798 GPRESSURE: 42429000 -352.848 -462.623 -87.8915 -206.781 195.246 -78.3157 -199.407 -344.844 147.465 PRESSAVG: 42429000 -15.3178 8.39362 -5.86825 8.39362 -31.6597 13.2063 -5.86825 13.2063 -4.77344 GPRESSAVG: 42429000 -15.2847 9.90584 -5.93137 12.4626 -30.6929 14.1753 -6.99307 11.7612 -5.48769 TIMING: 42429000 CPU: 36231, 0.00984835/step Wall: 36231, 0.00984835/step, 20.7116 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42429000 1885.2701 10349.4770 6915.5051 91.6447 -81343.2225 617.9410 0.0000 0.0000 24595.8784 -36887.5063 312.5676 -61483.3846 -36699.0233 311.2464 -25.4765 -3.3789 350938.8245 -17.2503 -17.1551 PRESSURE: 42429500 -236.092 120.486 252.217 120.486 -253.638 -251.487 252.217 -251.487 -345.532 GPRESSURE: 42429500 -301.371 181.424 123.414 206.045 -216.184 -220.294 4.29849 -354.895 -256.537 PRESSAVG: 42429500 -6.8214 43.2688 -6.65124 43.2688 41.6754 10.3912 -6.65124 10.3912 1.58675 GPRESSAVG: 42429500 -7.25201 42.0174 -5.17753 42.0872 42.2646 10.7096 -7.77978 9.86853 2.3671 TIMING: 42429500 CPU: 36235.9, 0.00970941/step Wall: 36235.9, 0.00970941/step, 20.4181 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42429500 1911.9596 10425.2066 6925.5202 94.7562 -81365.3847 623.2302 0.0000 0.0000 24266.4784 -37118.2336 308.3816 -61384.7120 -36935.2418 310.3393 -278.4207 -258.0306 350890.1213 12.1469 12.4599 LDB: ============= START OF LOAD BALANCING ============== 36240 LDB: ============== END OF LOAD BALANCING =============== 36240 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36240 LDB: ============= START OF LOAD BALANCING ============== 36240.4 LDB: Largest compute 107 load 0.043229 is 13.1% of average load 0.329679 LDB: Average compute 0.012471 is 3.8% of average load 0.329679 LDB: TIME 36240.4 LOAD: AVG 0.329679 MAX 0.357246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36240.4 LOAD: AVG 0.329679 MAX 0.357246 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36240.4 LOAD: AVG 0.329679 MAX 0.34909 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36240.4 LDB: =============== DONE WITH MIGRATION ================ 36240.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42430000 -158.769 326.527 -33.2906 326.527 43.5116 269.408 -33.2906 269.408 -250.131 GPRESSURE: 42430000 -138.888 131.524 -118.304 312.405 71.5396 331.836 -84.5312 239.697 -177.534 PRESSAVG: 42430000 -43.5521 -50.785 -3.0197 -50.785 -8.11901 -19.6367 -3.0197 -19.6367 -3.26833 GPRESSAVG: 42430000 -41.6704 -48.8533 -3.03307 -50.6329 -8.9881 -21.5113 -3.29822 -20.0313 -3.87834 TIMING: 42430000 CPU: 36240.7, 0.00970475/step Wall: 36240.7, 0.00970475/step, 20.4069 hours remaining, 3932.921875 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: 42430000 1858.7474 10472.5704 6894.7444 94.0683 -81703.8955 830.5122 0.0000 0.0000 24461.0846 -37092.1682 310.8546 -61553.2527 -36929.9259 310.4452 -121.7962 -81.6275 352573.0060 -18.3131 -18.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42430000 WRITING COORDINATES TO DCD FILE AT STEP 42430000 WRITING COORDINATES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42430500 -557.873 -40.2066 267.805 -40.2066 -289.838 296.709 267.805 296.709 -436.345 GPRESSURE: 42430500 -432.628 -22.7921 254.068 56.5562 -236.792 257.654 318.336 21.0762 -544.79 PRESSAVG: 42430500 23.4332 -33.0241 39.771 -33.0241 -80.9366 -15.8453 39.771 -15.8453 -13.6072 GPRESSAVG: 42430500 24.0307 -32.1719 38.3779 -31.3772 -80.7905 -15.9175 38.5933 -16.1327 -14.3566 TIMING: 42430500 CPU: 36245.5, 0.00961712/step Wall: 36245.5, 0.00961712/step, 20.2213 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42430500 1937.0094 10352.0605 6903.7774 91.9035 -81664.2743 695.2735 0.0000 0.0000 24432.4784 -37251.7716 310.4911 -61684.2500 -37072.3996 308.8804 -428.0187 -404.7370 350746.4595 -23.7036 -23.7055 PRESSURE: 42431000 -81.2487 -174.092 -129.428 -174.092 34.7215 -67.91 -129.428 -67.91 129.911 GPRESSURE: 42431000 -2.63488 -156.393 -205.904 -257.324 149.075 8.254 36.5295 -98.2485 35.5363 PRESSAVG: 42431000 34.3839 5.30831 38.5287 5.30831 -14.6874 -0.45539 38.5287 -0.45539 15.7688 GPRESSAVG: 42431000 33.4293 5.19273 36.85 4.29659 -14.0774 -1.42869 38.162 -0.0421062 16.1923 TIMING: 42431000 CPU: 36250.3, 0.00960291/step Wall: 36250.3, 0.00960291/step, 20.1901 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42431000 1900.6566 10411.3410 6912.1513 96.2841 -81448.8952 699.2778 0.0000 0.0000 24551.6788 -36877.5056 312.0059 -61429.1844 -36701.1116 310.6934 27.7948 60.6588 349215.7412 11.8218 11.8481 LDB: ============= START OF LOAD BALANCING ============== 36255.4 LDB: ============== END OF LOAD BALANCING =============== 36255.4 LDB: =============== DONE WITH MIGRATION ================ 36255.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36255.8 LDB: Largest compute 2661 load 0.046151 is 14.0% of average load 0.329261 LDB: Average compute 0.012449 is 3.8% of average load 0.329261 LDB: TIME 36255.8 LOAD: AVG 0.329261 MAX 0.352097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36255.8 LOAD: AVG 0.329261 MAX 0.352097 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36255.8 LOAD: AVG 0.329261 MAX 0.347627 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36255.8 LDB: =============== DONE WITH MIGRATION ================ 36255.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42431500 -188.859 -62.7087 -141.186 -62.7087 -196.91 -302.033 -141.186 -302.033 232.507 GPRESSURE: 42431500 -98.3276 75.429 -142.881 -38.8799 -215.251 -259.836 -94.753 -316.831 278.968 PRESSAVG: 42431500 55.6114 17.4209 19.4958 17.4209 -37.2826 -33.3008 19.4958 -33.3008 10.538 GPRESSAVG: 42431500 56.3627 17.1956 18.739 19.5127 -36.582 -33.8347 18.6539 -32.5051 10.527 TIMING: 42431500 CPU: 36255.1, 0.00959778/step Wall: 36255.1, 0.00959778/step, 20.178 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42431500 1839.2049 10382.9639 6912.4141 96.4209 -81513.5465 659.2533 0.0000 0.0000 24338.5129 -37284.7765 309.2970 -61623.2894 -37106.1104 310.4621 -51.0874 -11.5370 351148.9097 9.6223 10.1026 PRESSURE: 42432000 -387.155 -297.553 -116.553 -297.553 -787.324 54.6279 -116.553 54.6279 -103.813 GPRESSURE: 42432000 -393.747 -17.9649 -80.0328 -326.388 -823.02 163.698 -20.2078 160.435 -74.1063 PRESSAVG: 42432000 43.9665 45.3856 -79.0384 45.3856 -74.5233 -21.2124 -79.0384 -21.2124 -22.8721 GPRESSAVG: 42432000 43.9222 46.8973 -80.8942 46.0305 -74.6625 -21.5537 -77.9131 -21.2612 -21.4463 TIMING: 42432000 CPU: 36260, 0.00971113/step Wall: 36260, 0.00971113/step, 20.415 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42432000 1886.0994 10390.6784 6882.5454 106.4155 -81149.4012 382.3329 0.0000 0.0000 24502.5455 -36998.7841 311.3815 -61501.3296 -36811.9985 309.5676 -426.0974 -430.2911 351702.6908 -17.8097 -17.3955 PRESSURE: 42432500 -244.458 -392.64 -65.6562 -392.64 -423.434 -474.02 -65.6562 -474.02 -245.59 GPRESSURE: 42432500 -31.4054 -273.06 -0.876023 -449.714 -549.494 -414.21 -31.3346 -379.177 -305.505 PRESSAVG: 42432500 53.5306 -57.3453 -35.5838 -57.3453 -97.6363 -29.1589 -35.5838 -29.1589 -8.83012 GPRESSAVG: 42432500 53.6666 -55.642 -37.1554 -57.5501 -98.2307 -29.7662 -35.7675 -32.5813 -7.88079 TIMING: 42432500 CPU: 36264.8, 0.00966295/step Wall: 36264.8, 0.00966296/step, 20.3123 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42432500 1882.8784 10495.6163 6875.9644 88.7789 -81459.2268 600.6378 0.0000 0.0000 24530.0234 -36985.3276 311.7307 -61515.3511 -36798.9528 310.4751 -304.4939 -295.4682 351587.9081 -17.6453 -17.4816 LDB: ============= START OF LOAD BALANCING ============== 36270.8 LDB: ============== END OF LOAD BALANCING =============== 36270.8 LDB: =============== DONE WITH MIGRATION ================ 36270.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36271.2 LDB: Largest compute 78 load 0.040691 is 12.4% of average load 0.328416 LDB: Average compute 0.012376 is 3.8% of average load 0.328416 LDB: TIME 36271.2 LOAD: AVG 0.328416 MAX 0.349757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36271.2 LOAD: AVG 0.328416 MAX 0.349757 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36271.2 LOAD: AVG 0.328416 MAX 0.347878 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36271.2 LDB: =============== DONE WITH MIGRATION ================ 36271.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42433000 85.8249 311.469 240.09 311.469 -110.445 57.8519 240.09 57.8519 -214.592 GPRESSURE: 42433000 27.8915 199.842 136.216 175.391 11.382 28.1331 170.671 -12.9135 -187.458 PRESSAVG: 42433000 2.10746 -27.2211 33.6221 -27.2211 0.142256 10.0787 33.6221 10.0787 -19.0234 GPRESSAVG: 42433000 3.73331 -28.8338 33.7524 -25.8812 3.15632 9.77632 34.6182 8.90972 -20.3363 TIMING: 42433000 CPU: 36269.6, 0.00967811/step Wall: 36269.6, 0.00967811/step, 20.3428 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42433000 1948.2584 10445.7694 6890.6278 89.1818 -81210.6659 508.0311 0.0000 0.0000 24551.0116 -36777.7858 311.9975 -61328.7974 -36604.0046 310.2409 -79.7373 -49.3947 353136.6200 -5.5912 -4.4822 PRESSURE: 42433500 -22.6574 352.534 -7.57039 352.534 -638.104 235.485 -7.57039 235.485 78.2724 GPRESSURE: 42433500 -0.178813 200.338 -3.06994 378.815 -443.237 90.6875 -96.5713 312.694 -41.6098 PRESSAVG: 42433500 7.96617 -16.612 -16.7867 -16.612 -62.9225 73.3804 -16.7867 73.3804 29.4601 GPRESSAVG: 42433500 8.3426 -16.6093 -15.736 -18.8409 -63.2185 74.3245 -17.1274 72.8528 28.2795 TIMING: 42433500 CPU: 36274.5, 0.00963862/step Wall: 36274.5, 0.00963862/step, 20.2585 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42433500 1915.6070 10420.5508 6880.0630 90.8617 -81696.8460 890.8432 0.0000 0.0000 24388.9747 -37109.9455 309.9383 -61498.9202 -36938.2336 310.1551 -194.1628 -161.6751 350673.5767 -8.4987 -8.8655 PRESSURE: 42434000 -627.536 -54.4726 183.984 -54.4726 -267.461 -268.919 183.984 -268.919 -460.206 GPRESSURE: 42434000 -600.663 82.3529 285.566 -66.5785 -175.304 -196.29 178.35 -371.89 -533.637 PRESSAVG: 42434000 -1.42894 -28.8715 -85.0689 -28.8715 37.5188 -6.35217 -85.0689 -6.35217 -4.90189 GPRESSAVG: 42434000 -2.03576 -29.5979 -85.0597 -27.0613 36.6468 -7.92762 -84.5544 -5.11425 -5.13971 TIMING: 42434000 CPU: 36279.3, 0.00969203/step Wall: 36279.3, 0.00969203/step, 20.3694 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42434000 1918.7640 10369.8008 6883.2188 90.6341 -81166.9652 411.5855 0.0000 0.0000 24297.5880 -37195.3741 308.7769 -61492.9621 -37016.9286 310.0397 -451.7344 -436.5348 350594.0316 10.3960 9.8238 PRESSURE: 42434500 -456.349 -119.604 -221.252 -119.604 -200.594 -325.056 -221.252 -325.056 -27.2184 GPRESSURE: 42434500 -579.515 47.0269 -278.984 -377.336 -46.9312 -246.551 -191.363 -289.448 4.44975 PRESSAVG: 42434500 -47.4455 -31.1985 9.62922 -31.1985 63.1287 -33.5213 9.62922 -33.5213 -17.6758 GPRESSAVG: 42434500 -47.4624 -30.8202 9.06657 -34.3554 61.5909 -32.7178 10.4691 -35.1295 -15.3967 TIMING: 42434500 CPU: 36284.1, 0.00967124/step Wall: 36284.1, 0.00967124/step, 20.3244 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42434500 1911.6738 10402.5457 6854.4946 92.9872 -81241.8624 429.8550 0.0000 0.0000 24294.4316 -37255.8744 308.7368 -61550.3061 -37076.4984 310.3022 -228.0538 -207.3322 349790.5511 -0.6642 -0.4227 LDB: ============= START OF LOAD BALANCING ============== 36286.3 LDB: ============== END OF LOAD BALANCING =============== 36286.3 LDB: =============== DONE WITH MIGRATION ================ 36286.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36286.7 LDB: Largest compute 77 load 0.041415 is 12.5% of average load 0.330121 LDB: Average compute 0.012501 is 3.8% of average load 0.330121 LDB: TIME 36286.7 LOAD: AVG 0.330121 MAX 0.357655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36286.7 LOAD: AVG 0.330121 MAX 0.357655 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36286.7 LOAD: AVG 0.330121 MAX 0.349548 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36286.7 LDB: =============== DONE WITH MIGRATION ================ 36286.7 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 PRESSURE: 42435000 284.917 -162.43 -229.981 -162.43 -167.364 -217.018 -229.981 -217.018 223.706 GPRESSURE: 42435000 134.974 -58.7728 -272.175 -243.39 -49.5657 -167.743 -82.3728 -144.119 296.595 PRESSAVG: 42435000 -3.12333 -56.8717 -51.2705 -56.8717 49.5584 -15.3351 -51.2705 -15.3351 13.019 GPRESSAVG: 42435000 -1.99083 -55.3053 -50.8939 -55.2659 48.4583 -16.3481 -52.0805 -16.1086 11.5129 TIMING: 42435000 CPU: 36289, 0.00976806/step Wall: 36289, 0.00976806/step, 20.5265 hours remaining, 3932.921875 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: 42435000 1960.2676 10394.4773 6917.7344 85.7128 -81549.2324 705.5141 0.0000 0.0000 24483.1484 -37002.3779 311.1350 -61485.5263 -36822.2763 309.5867 113.7529 127.3343 348778.2273 19.8180 19.3268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42435000 WRITING VELOCITIES TO RESTART FILE AT STEP 42435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42435500 40.2626 -68.1756 -127.073 -68.1756 147.159 83.8788 -127.073 83.8788 -564.845 GPRESSURE: 42435500 29.6504 -0.247123 -34.4329 -107.823 174.652 85.1364 20.8309 192.444 -472.311 PRESSAVG: 42435500 -1.89556 -15.4585 -13.7968 -15.4585 25.9245 33.919 -13.7968 33.919 7.95026 GPRESSAVG: 42435500 -1.90873 -15.2302 -14.2131 -16.1799 24.8078 33.075 -14.8238 31.8085 10.2032 TIMING: 42435500 CPU: 36293.9, 0.00975307/step Wall: 36293.9, 0.00975307/step, 20.4936 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42435500 1901.5196 10519.6848 6901.8479 93.6966 -81597.4996 726.5661 0.0000 0.0000 24335.6738 -37118.5108 309.2609 -61454.1846 -36942.1692 310.7509 -125.8078 -89.3361 351099.2098 10.6597 11.0341 PRESSURE: 42436000 89.9101 -89.9561 -202.611 -89.9561 -25.2043 94.0475 -202.611 94.0475 -150.279 GPRESSURE: 42436000 130.395 158.63 -195.596 48.678 -75.3808 13.0153 -273.859 138.558 -68.5072 PRESSAVG: 42436000 7.83809 -19.1526 -21.6281 -19.1526 -26.2764 37.033 -21.6281 37.033 5.5361 GPRESSAVG: 42436000 7.68906 -17.1593 -22.2952 -19.2552 -26.9319 36.282 -19.5082 37.6138 4.10567 TIMING: 42436000 CPU: 36298.8, 0.00970074/step Wall: 36298.8, 0.00970074/step, 20.3823 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42436000 1901.9555 10297.6709 6892.2858 95.5207 -81322.8794 747.6624 0.0000 0.0000 24558.9683 -36828.8157 312.0986 -61387.7840 -36643.4994 310.5271 -28.5245 -4.4977 351521.1853 -4.3008 -5.0457 LDB: ============= START OF LOAD BALANCING ============== 36301.9 LDB: ============== END OF LOAD BALANCING =============== 36301.9 LDB: =============== DONE WITH MIGRATION ================ 36301.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36302.3 LDB: Largest compute 113 load 0.042831 is 12.9% of average load 0.330882 LDB: Average compute 0.012444 is 3.8% of average load 0.330882 LDB: TIME 36302.3 LOAD: AVG 0.330882 MAX 0.35607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36302.3 LOAD: AVG 0.330882 MAX 0.35607 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36302.3 LOAD: AVG 0.330882 MAX 0.350421 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36302.3 LDB: =============== DONE WITH MIGRATION ================ 36302.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42436500 270.675 -255.551 -429.989 -255.551 -18.116 111.365 -429.989 111.365 50.8702 GPRESSURE: 42436500 164.625 -21.7653 -478.684 -70.8326 185.89 138.057 -406.221 38.7029 -11.7295 PRESSAVG: 42436500 28.3214 34.5951 -82.8502 34.5951 -51.908 24.395 -82.8502 24.395 -17.751 GPRESSAVG: 42436500 29.038 34.5142 -83.5678 32.575 -50.2514 23.8168 -83.1558 26.0161 -16.2436 TIMING: 42436500 CPU: 36303.6, 0.00979354/step Wall: 36303.6, 0.00979354/step, 20.576 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42436500 1920.5729 10467.8749 6896.4782 84.0021 -81544.8862 871.4022 0.0000 0.0000 24394.1007 -36910.4553 310.0034 -61304.5559 -36734.3709 311.3597 101.1430 112.9286 351337.1143 -13.7792 -12.4857 PRESSURE: 42437000 -169.643 -433.749 229.656 -433.749 469.349 -55.2521 229.656 -55.2521 -97.1216 GPRESSURE: 42437000 -98.9899 -223.331 488.731 -441.012 418.711 -101.054 85.4308 25.2563 -32.8111 PRESSAVG: 42437000 28.0364 -9.94243 -37.2737 -9.94243 -15.4351 10.8746 -37.2737 10.8746 1.88735 GPRESSAVG: 42437000 26.557 -12.3287 -37.4829 -9.18843 -17.229 11.3492 -38.1135 11.1127 1.66204 TIMING: 42437000 CPU: 36308.5, 0.00976283/step Wall: 36308.5, 0.00976283/step, 20.5101 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42437000 1929.5249 10378.9199 6872.1958 98.1381 -81647.5317 679.3811 0.0000 0.0000 24574.1515 -37115.2204 312.2915 -61689.3719 -36936.5245 310.5680 67.5281 95.6367 350337.0306 4.8295 3.6633 PRESSURE: 42437500 -21.7348 -397.052 262.445 -397.052 -106.209 -2.08904 262.445 -2.08904 14.4783 GPRESSURE: 42437500 83.6392 -372.553 259.701 -361.783 -137.876 -25.2514 8.96812 -196.522 -74.3586 PRESSAVG: 42437500 -2.93514 -51.1349 -8.91695 -51.1349 17.9568 62.1766 -8.91695 62.1766 -23.5948 GPRESSAVG: 42437500 -2.03811 -49.6341 -8.10788 -51.6913 18.9527 62.7546 -9.43296 62.6872 -22.6723 TIMING: 42437500 CPU: 36313.4, 0.00973106/step Wall: 36313.4, 0.00973106/step, 20.442 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42437500 1883.5544 10501.1221 6871.5604 91.3325 -81507.2748 520.9463 0.0000 0.0000 24284.6693 -37354.0898 308.6127 -61638.7591 -37176.2500 309.2222 -37.8219 -42.8652 351147.8167 -2.8577 -1.9192 LDB: ============= START OF LOAD BALANCING ============== 36317.5 LDB: ============== END OF LOAD BALANCING =============== 36317.5 LDB: =============== DONE WITH MIGRATION ================ 36317.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36317.9 LDB: Largest compute 77 load 0.042457 is 12.8% of average load 0.331538 LDB: Average compute 0.012515 is 3.8% of average load 0.331538 LDB: TIME 36317.9 LOAD: AVG 0.331538 MAX 0.356516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36317.9 LOAD: AVG 0.331538 MAX 0.356516 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36317.9 LOAD: AVG 0.331538 MAX 0.351242 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36317.9 LDB: =============== DONE WITH MIGRATION ================ 36317.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42438000 236.996 5.04548 7.24052 5.04548 -225.779 -185.994 7.24052 -185.994 -114.202 GPRESSURE: 42438000 179.196 -6.99546 19.0681 18.1396 -311.783 -143.466 -91.5123 -254.146 73.9324 PRESSAVG: 42438000 20.3223 -15.7264 -42.9163 -15.7264 -58.5121 -22.8894 -42.9163 -22.8894 -26.8685 GPRESSAVG: 42438000 18.08 -14.4945 -42.4249 -15.271 -58.0241 -22.3732 -41.3468 -23.0057 -25.7703 TIMING: 42438000 CPU: 36318.3, 0.00974904/step Wall: 36318.3, 0.00974904/step, 20.4784 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42438000 1883.8964 10414.4619 6870.7545 100.0725 -81577.6553 653.4530 0.0000 0.0000 24394.0711 -37260.9458 310.0030 -61655.0169 -37093.1095 308.7019 -34.3285 -19.5514 350965.3953 -21.6861 -21.9048 PRESSURE: 42438500 253.456 213.294 -295.511 213.294 324.121 -106.042 -295.511 -106.042 590.097 GPRESSURE: 42438500 221.683 250.861 -281.016 198.83 355.805 -85.4236 -320.732 -84.2277 630.495 PRESSAVG: 42438500 60.2627 -7.73403 -68.3941 -7.73403 -15.3371 -47.676 -68.3941 -47.676 -23.8563 GPRESSAVG: 42438500 60.3661 -7.62159 -68.0423 -9.13462 -14.1672 -46.7236 -69.1807 -49.3312 -25.2015 TIMING: 42438500 CPU: 36323.1, 0.00965772/step Wall: 36323.1, 0.00965772/step, 20.2852 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42438500 1872.1833 10337.2537 6897.7592 95.3314 -81754.1131 748.3228 0.0000 0.0000 24418.7704 -37384.4922 310.3169 -61803.2626 -37199.4599 308.6146 389.2247 402.6611 349524.9019 7.0231 6.9991 PRESSURE: 42439000 -330.232 -279.139 -369.292 -279.139 -288.752 81.8822 -369.292 81.8822 131.027 GPRESSURE: 42439000 -249.471 -220.739 -272.349 -238.315 -358.244 50.3069 -151.795 11.2221 127.085 PRESSAVG: 42439000 41.4378 12.1466 -12.8202 12.1466 -28.4395 -48.2547 -12.8202 -48.2547 4.92054 GPRESSAVG: 42439000 42.4225 13.842 -14.3048 12.5678 -30.4182 -50.0422 -12.1714 -48.1543 6.78101 TIMING: 42439000 CPU: 36327.9, 0.00970144/step Wall: 36327.9, 0.00970144/step, 20.3757 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42439000 1941.5319 10457.2299 6904.3339 101.2644 -81793.5051 739.7313 0.0000 0.0000 24465.4904 -37183.9234 310.9106 -61649.4138 -37012.4523 309.2787 -162.6526 -160.2101 350190.0142 5.9730 6.2618 LDB: ============= START OF LOAD BALANCING ============== 36333 LDB: ============== END OF LOAD BALANCING =============== 36333 LDB: =============== DONE WITH MIGRATION ================ 36333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36333.4 LDB: Largest compute 100 load 0.042155 is 12.8% of average load 0.330285 LDB: Average compute 0.012478 is 3.8% of average load 0.330285 LDB: TIME 36333.4 LOAD: AVG 0.330285 MAX 0.353044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36333.4 LOAD: AVG 0.330285 MAX 0.353044 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36333.4 LOAD: AVG 0.330285 MAX 0.349469 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36333.4 LDB: =============== DONE WITH MIGRATION ================ 36333.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42439500 477.487 -120.688 60.0616 -120.688 -305.437 176.893 60.0616 176.893 58.4873 GPRESSURE: 42439500 431.401 -302.926 -211.001 -261.073 -265.933 176.985 -58.2012 296.885 124.359 PRESSAVG: 42439500 -12.7983 1.48835 -31.176 1.48835 16.9475 -11.593 -31.176 -11.593 -7.33547 GPRESSAVG: 42439500 -15.4194 1.61924 -30.5114 -0.0528183 18.704 -11.0626 -32.0716 -9.89751 -6.43754 TIMING: 42439500 CPU: 36332.8, 0.00965336/step Wall: 36332.8, 0.00965336/step, 20.2734 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42439500 1873.6007 10506.0104 6877.0067 80.8024 -81233.8493 537.0731 0.0000 0.0000 24344.8888 -37014.4671 309.3780 -61359.3559 -36835.6641 309.6403 76.8457 96.6092 351156.8724 -1.0621 -1.0510 PRESSURE: 42440000 451.202 165.237 -299.334 165.237 71.3277 259.52 -299.334 259.52 487.545 GPRESSURE: 42440000 429.13 115.299 -407.601 220.336 170.447 383.422 -197.129 166.321 512.202 PRESSAVG: 42440000 -35.3469 -60.5593 -31.3397 -60.5593 -23.0193 45.1721 -31.3397 45.1721 13.7415 GPRESSAVG: 42440000 -31.3903 -61.7852 -31.7726 -59.7104 -24.3706 44.9355 -31.3325 44.853 13.2391 TIMING: 42440000 CPU: 36337.6, 0.00963588/step Wall: 36337.6, 0.00963588/step, 20.2353 hours remaining, 3932.921875 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: 42440000 1886.9295 10317.9779 6876.3230 91.8817 -81722.9107 922.5312 0.0000 0.0000 24681.5127 -36945.7547 313.6559 -61627.2674 -36761.1346 310.8487 336.6913 370.5931 351001.0633 -14.8749 -14.1740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42440000 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: 42440500 250.37 32.6022 -238.765 32.6022 352.658 33.7288 -238.765 33.7288 57.2108 GPRESSURE: 42440500 261.325 -8.1857 -94.6254 -177.103 474.029 153.314 -204.432 58.5152 30.2255 PRESSAVG: 42440500 4.65931 -79.993 -56.1819 -79.993 -12.7944 -7.85821 -56.1819 -7.85821 -1.3458 GPRESSAVG: 42440500 3.76233 -79.5309 -55.1268 -78.779 -11.6407 -4.95224 -56.2719 -7.57722 -2.39843 TIMING: 42440500 CPU: 36342.4, 0.00962203/step Wall: 36342.4, 0.00962203/step, 20.2049 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42440500 1894.7807 10466.7864 6928.6318 84.1791 -81543.3688 861.3363 0.0000 0.0000 24525.0364 -36782.6182 311.6674 -61307.6546 -36602.8024 310.7925 220.0797 255.1931 349925.0363 -3.1603 -3.4256 LDB: ============= START OF LOAD BALANCING ============== 36348.4 LDB: ============== END OF LOAD BALANCING =============== 36348.4 LDB: =============== DONE WITH MIGRATION ================ 36348.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36348.8 LDB: Largest compute 2560 load 0.042464 is 12.8% of average load 0.331652 LDB: Average compute 0.012462 is 3.8% of average load 0.331652 LDB: TIME 36348.8 LOAD: AVG 0.331652 MAX 0.36412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36348.8 LOAD: AVG 0.331652 MAX 0.36412 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36348.8 LOAD: AVG 0.331652 MAX 0.35132 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36348.8 LDB: =============== DONE WITH MIGRATION ================ 36348.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42441000 -614.895 140.253 514.62 140.253 -555.063 78.6579 514.62 78.6579 -282.126 GPRESSURE: 42441000 -404.348 57.8852 467.956 99.8121 -664.829 148.528 543.176 188.654 -325.337 PRESSAVG: 42441000 -4.81157 -16.0807 -65.2503 -16.0807 12.3711 23.9514 -65.2503 23.9514 -7.81546 GPRESSAVG: 42441000 -3.71666 -14.6781 -68.5121 -17.0851 12.0092 21.7995 -66.8262 22.5368 -6.20285 TIMING: 42441000 CPU: 36347.2, 0.00963371/step Wall: 36347.2, 0.00963371/step, 20.2281 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42441000 1946.9517 10613.5959 6922.8324 84.1436 -81273.2674 529.1201 0.0000 0.0000 24363.6288 -36812.9950 309.6162 -61176.6238 -36632.8819 312.0239 -484.0280 -464.8378 351183.4500 -0.0853 0.6966 PRESSURE: 42441500 -486.177 -75.8285 -449.684 -75.8285 102.578 264.936 -449.684 264.936 215.856 GPRESSURE: 42441500 -363.89 -55.0769 -413.843 68.6136 125.137 490.02 -382.041 238.494 158.282 PRESSAVG: 42441500 -23.2526 -45.2145 -46.1282 -45.2145 45.1046 35.2342 -46.1282 35.2342 -11.5744 GPRESSAVG: 42441500 -24.4969 -44.7908 -45.6844 -44.3882 46.1971 37.3956 -47.2834 35.1285 -13.5478 TIMING: 42441500 CPU: 36352, 0.00961902/step Wall: 36352, 0.00961902/step, 20.1959 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42441500 1929.3694 10476.6289 6925.8606 94.4348 -81377.8444 575.9913 0.0000 0.0000 24459.8743 -36915.6852 310.8393 -61375.5595 -36743.8506 311.1443 -55.9143 -26.8237 350170.6834 3.4258 2.7175 PRESSURE: 42442000 -32.4002 112.966 -166.868 112.966 418.803 -209.07 -166.868 -209.07 263.038 GPRESSURE: 42442000 49.8654 44.7793 19.8174 127.082 457.715 -272.835 -61.1585 -14.5343 246.314 PRESSAVG: 42442000 -27.7207 25.884 -3.72542 25.884 21.6334 55.1292 -3.72542 55.1292 5.82894 GPRESSAVG: 42442000 -28.409 27.2248 -4.24738 24.7209 20.4936 52.0341 0.187132 56.0645 6.44513 TIMING: 42442000 CPU: 36356.9, 0.00967692/step Wall: 36356.9, 0.00967692/step, 20.3162 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42442000 1902.9712 10391.7976 6871.1486 81.7044 -81519.7115 643.7663 0.0000 0.0000 24464.0107 -37164.3127 310.8918 -61628.3234 -36982.2340 310.0803 216.4803 251.2983 348817.2101 -0.0861 -0.4901 PRESSURE: 42442500 113.33 -165.284 -297.616 -165.284 40.959 -112.652 -297.616 -112.652 776.196 GPRESSURE: 42442500 229.935 -260.434 -347.052 -435.237 86.2597 -248.568 -275.343 -149.213 673.199 PRESSAVG: 42442500 -5.65975 -71.0132 -24.7531 -71.0132 -27.7711 -3.98018 -24.7531 -3.98018 -3.78529 GPRESSAVG: 42442500 -6.44557 -72.4457 -27.568 -70.0079 -26.8377 -3.64599 -26.4915 -4.8572 -5.00807 TIMING: 42442500 CPU: 36361.7, 0.00961245/step Wall: 36361.7, 0.00961245/step, 20.1795 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42442500 1870.8409 10511.8142 6915.2540 80.5098 -81511.5769 626.0700 0.0000 0.0000 24477.7156 -37029.3724 311.0660 -61507.0880 -36856.1874 308.8288 310.1616 329.7978 349790.8408 -12.4054 -12.7638 LDB: ============= START OF LOAD BALANCING ============== 36363.9 LDB: ============== END OF LOAD BALANCING =============== 36363.9 LDB: =============== DONE WITH MIGRATION ================ 36363.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36364.3 LDB: Largest compute 2651 load 0.043478 is 13.1% of average load 0.331450 LDB: Average compute 0.012434 is 3.8% of average load 0.331450 LDB: TIME 36364.3 LOAD: AVG 0.33145 MAX 0.356024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36364.3 LOAD: AVG 0.33145 MAX 0.356024 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36364.3 LOAD: AVG 0.33145 MAX 0.350988 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36364.3 LDB: =============== DONE WITH MIGRATION ================ 36364.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42443000 127.296 254.971 -18.7789 254.971 -505.215 161.507 -18.7789 161.507 478.285 GPRESSURE: 42443000 258.656 210.272 -77.1188 270.721 -569.979 164.041 -158.2 -83.9451 471.684 PRESSAVG: 42443000 -25.1248 -48.1656 -41.1874 -48.1656 -16.1586 32.8088 -41.1874 32.8088 20.2386 GPRESSAVG: 42443000 -26.0526 -49.4649 -39.7405 -48.3024 -17.7798 31.1126 -42.9772 32.5114 18.4438 TIMING: 42443000 CPU: 36366.5, 0.00968169/step Wall: 36366.5, 0.00968169/step, 20.3235 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42443000 1868.9836 10434.9624 6921.5809 89.4027 -81220.0639 532.4294 0.0000 0.0000 24425.0607 -36947.6443 310.3968 -61372.7050 -36764.5113 310.3974 33.4553 53.4536 352037.1779 -7.0149 -8.4628 PRESSURE: 42443500 787.281 -13.8219 80.3304 -13.8219 206.821 -102.788 80.3304 -102.788 1064.14 GPRESSURE: 42443500 957.39 -20.7254 211.959 179.48 366.58 -41.145 127.715 -261.557 819.815 PRESSAVG: 42443500 5.94215 27.6679 -31.095 27.6679 -33.5808 26.4427 -31.095 26.4427 17.2638 GPRESSAVG: 42443500 5.13674 28.3898 -31.8914 26.0079 -33.9641 28.4443 -29.9612 26.9041 16.9583 TIMING: 42443500 CPU: 36371.3, 0.00959264/step Wall: 36371.3, 0.00959264/step, 20.1352 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42443500 1811.9920 10604.9575 6906.1605 84.7062 -81564.6948 692.6941 0.0000 0.0000 24405.9266 -37058.2580 310.1537 -61464.1846 -36869.7974 310.9276 686.0792 714.5950 348473.9695 -3.4583 -3.9564 PRESSURE: 42444000 -45.2427 41.5719 -414.863 41.5719 43.7431 -73.7093 -414.863 -73.7093 -139.699 GPRESSURE: 42444000 180.723 73.3583 -484.056 -43.5777 -77.9263 -253.41 -316.67 -69.2665 -193.701 PRESSAVG: 42444000 12.8709 14.2164 15.1136 14.2164 -3.48653 6.22801 15.1136 6.22801 19.3738 GPRESSAVG: 42444000 13.1673 15.1029 16.4255 14.4163 -4.30816 4.95077 12.9944 4.86128 19.0616 TIMING: 42444000 CPU: 36376.1, 0.00967041/step Wall: 36376.1, 0.00967041/step, 20.2971 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42444000 1927.9090 10421.4945 6933.1567 95.2269 -81784.7403 798.9680 0.0000 0.0000 24409.4331 -37198.5522 310.1983 -61607.9853 -37031.3321 310.1287 -47.0662 -30.3015 349541.6424 9.5860 9.3069 LDB: ============= START OF LOAD BALANCING ============== 36379.3 LDB: ============== END OF LOAD BALANCING =============== 36379.3 LDB: =============== DONE WITH MIGRATION ================ 36379.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36379.7 LDB: Largest compute 2562 load 0.041818 is 12.6% of average load 0.331556 LDB: Average compute 0.012461 is 3.8% of average load 0.331556 LDB: TIME 36379.7 LOAD: AVG 0.331556 MAX 0.353676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36379.7 LOAD: AVG 0.331556 MAX 0.353676 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36379.7 LOAD: AVG 0.331556 MAX 0.35058 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36379.7 LDB: =============== DONE WITH MIGRATION ================ 36379.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42444500 143.589 -5.3933 -344.17 -5.3933 -23.3148 54.104 -344.17 54.104 -155.472 GPRESSURE: 42444500 159.951 6.60572 -490.854 -23.1828 -0.25112 167.05 -337.45 81.0521 -163.831 PRESSAVG: 42444500 28.2845 -11.7402 -16.4235 -11.7402 29.8512 13.9221 -16.4235 13.9221 -2.74572 GPRESSAVG: 42444500 28.7972 -12.6743 -17.9192 -9.8031 30.4205 16.0708 -16.5461 14.4039 -2.44182 TIMING: 42444500 CPU: 36381, 0.00962566/step Wall: 36381, 0.00962566/step, 20.2019 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42444500 1925.9799 10509.0450 6923.3063 112.3892 -81441.0604 546.5875 0.0000 0.0000 24352.5228 -37071.2297 309.4750 -61423.7525 -36893.2819 310.2383 -11.7327 -1.3772 350408.4451 18.4633 18.9253 WRITING COORDINATES TO DCD FILE AT STEP 42445000 WRITING COORDINATES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42445000 310.039 114.812 -138.732 114.812 -314.968 310.782 -138.732 310.782 -229.516 GPRESSURE: 42445000 264.423 184.627 -162.191 -29.9348 -260.773 239.172 -271.842 314.809 -133.686 PRESSAVG: 42445000 -17.7538 49.4875 -15.3285 49.4875 1.85586 -46.0661 -15.3285 -46.0661 1.79956 GPRESSAVG: 42445000 -17.6326 49.9343 -13.7247 50.0176 0.538308 -46.5947 -17.7383 -47.396 2.9759 TIMING: 42445000 CPU: 36385.8, 0.00968768/step Wall: 36385.8, 0.00968768/step, 20.3307 hours remaining, 3932.921875 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: 42445000 1900.9903 10485.7820 6919.2051 84.6025 -81268.6037 692.9554 0.0000 0.0000 24533.9871 -36651.0814 311.7811 -61185.0685 -36477.3844 312.1021 -78.1484 -43.3454 350825.9757 -4.6995 -4.7061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42445000 WRITING VELOCITIES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42445500 -269.509 -94.4637 41.5261 -94.4637 284.38 -130.414 41.5261 -130.414 163.793 GPRESSURE: 42445500 -176.846 75.2126 -72.9191 -172.481 384.875 -171.889 -176.767 -91.6611 26.6533 PRESSAVG: 42445500 9.74538 -11.5605 27.4227 -11.5605 27.6476 -55.5063 27.4227 -55.5063 4.31231 GPRESSAVG: 42445500 8.98928 -8.69246 29.38 -12.7426 25.4641 -56.7624 30.4731 -57.8431 3.92901 TIMING: 42445500 CPU: 36390.6, 0.00965121/step Wall: 36390.6, 0.00965121/step, 20.2528 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42445500 1845.3646 10335.6054 6913.0675 91.5859 -81336.1271 473.0853 0.0000 0.0000 24556.6888 -37120.7296 312.0696 -61677.4184 -36934.1903 311.2351 59.5543 78.2274 349903.3184 13.9018 12.7941 LDB: ============= START OF LOAD BALANCING ============== 36394.7 LDB: ============== END OF LOAD BALANCING =============== 36394.7 LDB: =============== DONE WITH MIGRATION ================ 36394.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36395.1 LDB: Largest compute 2527 load 0.042373 is 12.8% of average load 0.330942 LDB: Average compute 0.012475 is 3.8% of average load 0.330942 LDB: TIME 36395.1 LOAD: AVG 0.330942 MAX 0.355382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36395.1 LOAD: AVG 0.330942 MAX 0.355382 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36395.1 LOAD: AVG 0.330942 MAX 0.34895 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36395.1 LDB: =============== DONE WITH MIGRATION ================ 36395.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42446000 111.588 -30.2974 -150.273 -30.2974 72.6834 183.648 -150.273 183.648 411.033 GPRESSURE: 42446000 175.313 -304.314 -175.998 -71.8139 -54.8404 163.964 -34.7494 298.433 519.256 PRESSAVG: 42446000 -28.8591 10.9305 -37.141 10.9305 -34.1198 38.2234 -37.141 38.2234 -4.77136 GPRESSAVG: 42446000 -29.6586 9.07557 -37.4332 11.8264 -33.7322 38.8153 -38.4053 41.1594 -4.35224 TIMING: 42446000 CPU: 36395.4, 0.00957313/step Wall: 36395.4, 0.00957313/step, 20.0876 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42446000 1900.6807 10489.0200 6878.1659 81.9836 -81379.4064 508.8014 0.0000 0.0000 24617.9529 -36902.8019 312.8481 -61520.7549 -36726.7802 310.5403 198.4349 213.2431 350352.1650 -22.5834 -22.5810 PRESSURE: 42446500 211.583 109.242 253.747 109.242 387.059 -114.992 253.747 -114.992 449.187 GPRESSURE: 42446500 47.0221 223.417 247.808 -88.1678 464.45 -19.064 272.751 -46.3712 581.655 PRESSAVG: 42446500 -48.9346 8.54329 0.730525 8.54329 5.46938 68.3486 0.730525 68.3486 -0.794881 GPRESSAVG: 42446500 -48.6351 9.67388 1.27826 7.80374 4.65121 69.3319 0.492072 66.9268 1.23176 TIMING: 42446500 CPU: 36400.2, 0.00957501/step Wall: 36400.2, 0.00957501/step, 20.0902 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42446500 1882.4178 10466.1496 6874.8561 86.7514 -81579.5323 797.6988 0.0000 0.0000 24465.8648 -37005.7938 310.9154 -61471.6587 -36809.4853 311.1641 349.2765 364.3755 351255.4935 -14.7534 -14.2507 PRESSURE: 42447000 51.912 252.188 -94.7602 252.188 465.305 11.0411 -94.7602 11.0411 614.36 GPRESSURE: 42447000 29.4119 375.036 -39.4663 272.816 549.244 82.416 -24.1618 146.854 569.157 PRESSAVG: 42447000 -35.1411 -9.4083 -6.88623 -9.4083 18.2483 -21.6298 -6.88623 -21.6298 -22.4222 GPRESSAVG: 42447000 -36.301 -9.17358 -8.05078 -10.1296 20.1089 -23.6274 -7.46345 -20.3802 -23.6395 TIMING: 42447000 CPU: 36405, 0.00961331/step Wall: 36405, 0.00961331/step, 20.1693 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42447000 1895.3198 10470.4267 6840.4887 92.4408 -81635.7800 880.9731 0.0000 0.0000 24297.7963 -37158.3346 308.7796 -61456.1309 -36977.2460 310.1476 377.1921 382.6043 351090.6630 -13.1050 -13.2772 LDB: ============= START OF LOAD BALANCING ============== 36410.1 LDB: ============== END OF LOAD BALANCING =============== 36410.1 LDB: =============== DONE WITH MIGRATION ================ 36410.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36410.5 LDB: Largest compute 78 load 0.041510 is 12.6% of average load 0.330051 LDB: Average compute 0.012493 is 3.8% of average load 0.330051 LDB: TIME 36410.5 LOAD: AVG 0.330051 MAX 0.354506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36410.5 LOAD: AVG 0.330051 MAX 0.354506 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36410.5 LOAD: AVG 0.330051 MAX 0.348783 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36410.5 LDB: =============== DONE WITH MIGRATION ================ 36410.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42447500 175.1 -93.9053 -45.6702 -93.9053 61.4135 -271.307 -45.6702 -271.307 81.5525 GPRESSURE: 42447500 219.407 -285.493 -237.869 -26.0422 17.0406 -233.215 30.2597 -122.79 166.99 PRESSAVG: 42447500 11.4636 -57.6389 42.2092 -57.6389 -19.9231 22.6645 42.2092 22.6645 2.17793 GPRESSAVG: 42447500 11.7176 -57.11 42.0985 -56.2945 -19.7931 21.4168 43.1126 21.6759 1.98029 TIMING: 42447500 CPU: 36409.8, 0.00963575/step Wall: 36409.8, 0.00963575/step, 20.215 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42447500 1934.2689 10471.0409 6862.6186 101.4247 -81355.2705 584.6332 0.0000 0.0000 24346.8798 -37054.4044 309.4033 -61401.2843 -36871.5998 311.1470 106.0221 134.4793 350119.5884 -2.0938 -2.0317 PRESSURE: 42448000 619.594 -22.3267 -198.401 -22.3267 155.85 -143.947 -198.401 -143.947 -346.438 GPRESSURE: 42448000 543.142 -149.05 -249.105 29.0902 268.309 -180.945 -393.669 -72.8453 -291.116 PRESSAVG: 42448000 -58.8219 -55.5455 1.31542 -55.5455 26.2644 -55.3133 1.31542 -55.3133 9.90143 GPRESSAVG: 42448000 -58.6037 -55.5862 1.25901 -56.9367 25.983 -56.0878 1.07759 -51.8025 11.3836 TIMING: 42448000 CPU: 36414.6, 0.00959188/step Wall: 36414.6, 0.00959189/step, 20.1216 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42448000 1892.9138 10462.4861 6919.6947 91.1692 -81444.7533 657.1596 0.0000 0.0000 24537.2075 -36884.1224 311.8220 -61421.3300 -36695.5989 309.7355 143.0019 173.4449 351160.4705 -7.5520 -7.0791 PRESSURE: 42448500 15.6068 326.682 -193.22 326.682 -3.28557 142.668 -193.22 142.668 -452.569 GPRESSURE: 42448500 113.503 335.555 -224.583 156.97 -100.66 141.238 -182.429 237.298 -395.3 PRESSAVG: 42448500 -16.393 -5.64787 -27.3747 -5.64787 26.5816 -37.0538 -27.3747 -37.0538 -3.85787 GPRESSAVG: 42448500 -16.0643 -6.7273 -26.8103 -4.78498 27.4988 -37.0606 -26.7538 -39.9114 -5.20637 TIMING: 42448500 CPU: 36419.4, 0.0095562/step Wall: 36419.4, 0.00955619/step, 20.0454 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42448500 1892.3635 10356.2726 6928.6257 96.3281 -81324.0017 683.5688 0.0000 0.0000 24433.6611 -36933.1820 310.5061 -61366.8431 -36756.7425 309.8214 -146.7492 -127.4857 351514.8714 2.1103 2.0760 LDB: ============= START OF LOAD BALANCING ============== 36425.4 LDB: ============== END OF LOAD BALANCING =============== 36425.4 LDB: =============== DONE WITH MIGRATION ================ 36425.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36425.8 LDB: Largest compute 100 load 0.040810 is 12.3% of average load 0.330549 LDB: Average compute 0.012427 is 3.8% of average load 0.330549 LDB: TIME 36425.8 LOAD: AVG 0.330549 MAX 0.35453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36425.8 LOAD: AVG 0.330549 MAX 0.35453 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36425.8 LOAD: AVG 0.330549 MAX 0.349838 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36425.8 LDB: =============== DONE WITH MIGRATION ================ 36425.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42449000 160.343 86.6524 -121.859 86.6524 -215.104 78.8226 -121.859 78.8226 -213.651 GPRESSURE: 42449000 195.636 189.084 -23.7552 6.85665 -131.719 71.5361 -26.835 117.796 -268.797 PRESSAVG: 42449000 8.81469 -42.7796 5.59278 -42.7796 17.613 -31.3489 5.59278 -31.3489 -9.07346 GPRESSAVG: 42449000 8.68376 -42.2157 5.24923 -41.3954 17.8772 -32.0082 6.38524 -29.7514 -9.00916 TIMING: 42449000 CPU: 36424.2, 0.00961492/step Wall: 36424.2, 0.00961492/step, 20.1673 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42449000 1881.5769 10456.6976 6914.9474 92.2116 -81140.0226 610.9091 0.0000 0.0000 24192.9128 -36990.7672 307.4467 -61183.6801 -36819.5667 310.2041 -89.4705 -68.2931 350773.4416 5.7847 5.8506 PRESSURE: 42449500 262.104 46.7899 535.314 46.7899 -197.618 215.573 535.314 215.573 -83.1842 GPRESSURE: 42449500 122.715 62.3625 390.464 128.004 -141.543 207.268 272.362 100.651 2.75758 PRESSAVG: 42449500 35.9561 -10.358 -31.0969 -10.358 -47.3687 -32.5432 -31.0969 -32.5432 6.03301 GPRESSAVG: 42449500 36.954 -8.93783 -34.0135 -11.375 -49.7576 -31.786 -31.5284 -34.7615 5.65324 TIMING: 42449500 CPU: 36429, 0.00961699/step Wall: 36429, 0.00961699/step, 20.1703 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42449500 1928.6390 10353.9686 6890.5862 93.5032 -81391.9891 827.6022 0.0000 0.0000 24453.8791 -36843.8108 310.7631 -61297.6899 -36669.9560 310.5302 -6.2328 -5.3568 350781.7878 -1.7932 -2.3835 PRESSURE: 42450000 -7.84393 554.518 372.401 554.518 470.723 -240.134 372.401 -240.134 894.805 GPRESSURE: 42450000 28.3041 606.498 206.049 416.472 527.267 -318.15 393.708 -129.497 808.724 PRESSAVG: 42450000 97.6957 43.9944 -2.71084 43.9944 -87.8451 -0.194587 -2.71084 -0.194587 9.6637 GPRESSAVG: 42450000 96.6212 43.4053 -1.65207 44.7031 -86.8094 -1.94684 -2.87007 -0.424168 7.66374 TIMING: 42450000 CPU: 36433.8, 0.00958785/step Wall: 36433.8, 0.00958785/step, 20.1079 hours remaining, 3932.921875 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: 42450000 1889.7355 10173.5777 6895.6847 90.9170 -81278.8724 672.2716 0.0000 0.0000 24433.6739 -37123.0120 310.5063 -61556.6860 -36949.1927 309.5345 452.5614 454.7648 351071.3182 6.5048 5.8252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42450000 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: 42450500 259.455 55.3601 21.1359 55.3601 281.877 -157.981 21.1359 -157.981 175.686 GPRESSURE: 42450500 191.372 171.531 -17.763 78.8415 276.233 -157.809 -67.193 -130.26 369.755 PRESSAVG: 42450500 37.7068 -11.3186 81.899 -11.3186 -26.9713 -87.8286 81.899 -87.8286 -15.0187 GPRESSAVG: 42450500 37.5446 -11.4163 83.3008 -11.8792 -27.4302 -88.0781 81.1241 -87.7263 -14.2841 TIMING: 42450500 CPU: 36438.6, 0.00965579/step Wall: 36438.6, 0.00965579/step, 20.249 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42450500 1894.1745 10432.2713 6925.4457 87.6929 -81488.4595 763.7433 0.0000 0.0000 24418.6720 -36966.4598 310.3157 -61385.1317 -36790.7504 309.9006 239.0061 279.1200 349739.2867 -1.4277 -1.3899 LDB: ============= START OF LOAD BALANCING ============== 36440.8 LDB: ============== END OF LOAD BALANCING =============== 36440.8 LDB: =============== DONE WITH MIGRATION ================ 36440.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36441.2 LDB: Largest compute 2558 load 0.041132 is 12.4% of average load 0.330543 LDB: Average compute 0.012423 is 3.8% of average load 0.330543 LDB: TIME 36441.2 LOAD: AVG 0.330543 MAX 0.356333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36441.2 LOAD: AVG 0.330543 MAX 0.356333 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36441.2 LOAD: AVG 0.330543 MAX 0.350169 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36441.2 LDB: =============== DONE WITH MIGRATION ================ 36441.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42451000 605.95 -147.972 -284.394 -147.972 263.255 153.113 -284.394 153.113 875.353 GPRESSURE: 42451000 757.94 -28.5911 -229.236 -112.821 150.823 116.202 -142.344 35.6674 957.524 PRESSAVG: 42451000 38.3675 -8.79679 40.9408 -8.79679 -32.5621 -25.3463 40.9408 -25.3463 8.02011 GPRESSAVG: 42451000 38.0937 -9.81275 40.3961 -10.2573 -31.7032 -26.4938 39.7277 -25.5393 7.32897 TIMING: 42451000 CPU: 36443.4, 0.00960802/step Wall: 36443.4, 0.00960802/step, 20.1475 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42451000 1878.1974 10410.1230 6903.3289 89.2393 -81543.8607 850.9504 0.0000 0.0000 24523.9444 -36888.0774 311.6535 -61412.0218 -36715.6285 310.2924 581.5193 622.0959 349664.7397 4.6085 4.5732 PRESSURE: 42451500 -223.206 -121.519 194.829 -121.519 -314.715 170.85 194.829 170.85 118.104 GPRESSURE: 42451500 -149.605 2.63079 231.21 35.6425 -315.593 129.933 210.23 268.312 111.288 PRESSAVG: 42451500 31.9397 -7.89065 34.9736 -7.89065 -49.403 -9.62752 34.9736 -9.62752 15.0859 GPRESSAVG: 42451500 34.3437 -7.93903 32.5818 -9.90454 -49.8043 -8.63222 37.9065 -7.83935 14.8175 TIMING: 42451500 CPU: 36448.3, 0.009683/step Wall: 36448.3, 0.009683/step, 20.3034 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42451500 1929.6867 10393.9329 6916.7647 93.1716 -81210.9023 658.9134 0.0000 0.0000 24436.3713 -36782.0617 310.5406 -61218.4330 -36606.5908 311.4493 -139.9393 -117.9701 350462.4006 -0.7925 -0.2143 PRESSURE: 42452000 -617.47 483.938 -69.7144 483.938 22.4428 -127.917 -69.7144 -127.917 40.7293 GPRESSURE: 42452000 -592.586 310.105 -178.12 332.364 64.8376 -211.742 -79.8093 -96.8873 80.029 PRESSAVG: 42452000 43.1844 -23.5599 53.7906 -23.5599 -44.4995 11.522 53.7906 11.522 46.146 GPRESSAVG: 42452000 45.6558 -23.4943 54.185 -23.2784 -43.8095 10.8473 52.6965 12.6076 45.4184 TIMING: 42452000 CPU: 36453.1, 0.00964648/step Wall: 36453.1, 0.00964648/step, 20.2255 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42452000 1902.7097 10290.9051 6887.0330 87.3502 -81016.0093 640.6359 0.0000 0.0000 24719.7521 -36487.6233 314.1418 -61207.3755 -36323.7168 311.6681 -184.7659 -149.2397 351324.5765 14.9437 15.7549 LDB: ============= START OF LOAD BALANCING ============== 36456.3 LDB: ============== END OF LOAD BALANCING =============== 36456.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36456.3 LDB: ============= START OF LOAD BALANCING ============== 36456.6 LDB: Largest compute 2528 load 0.044016 is 13.3% of average load 0.329738 LDB: Average compute 0.012413 is 3.8% of average load 0.329738 LDB: TIME 36456.6 LOAD: AVG 0.329738 MAX 0.361328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36456.6 LOAD: AVG 0.329738 MAX 0.361328 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36456.7 LOAD: AVG 0.329738 MAX 0.349348 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36456.7 LDB: =============== DONE WITH MIGRATION ================ 36456.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42452500 -280.559 -118.141 101.035 -118.141 21.588 69.2917 101.035 69.2917 280.925 GPRESSURE: 42452500 -39.0033 4.53735 236 23.3157 -91.209 -26.6803 57.6606 134.228 253.631 PRESSAVG: 42452500 -13.4854 -15.2183 92.9075 -15.2183 -35.3096 -8.37193 92.9075 -8.37193 7.88403 GPRESSAVG: 42452500 -13.9086 -15.2871 92.7694 -13.404 -34.0892 -7.65978 92.8084 -8.81041 8.63329 TIMING: 42452500 CPU: 36457.9, 0.00960353/step Wall: 36457.9, 0.00960353/step, 20.1341 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42452500 1866.1882 10431.6177 6897.6073 90.0868 -81026.0994 445.4862 0.0000 0.0000 24543.4505 -36751.6626 311.9014 -61295.1131 -36572.4713 312.2802 7.3179 41.1394 350410.3163 -13.6370 -13.1215 PRESSURE: 42453000 156.416 -226.332 119.185 -226.332 136.285 -126.694 119.185 -126.694 204.227 GPRESSURE: 42453000 125.24 -54.7855 192.36 -208.55 178.231 42.3192 -100.375 -95.459 306.418 PRESSAVG: 42453000 118.028 -6.31408 45.4471 -6.31408 -82.5148 -24.2823 45.4471 -24.2823 29.353 GPRESSAVG: 42453000 119.29 -5.97733 45.2892 -8.73055 -81.0679 -24.4807 45.3355 -23.2931 28.7978 TIMING: 42453000 CPU: 36462.7, 0.00963673/step Wall: 36462.7, 0.00963672/step, 20.2023 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42453000 1935.5216 10483.9443 6882.8563 75.0237 -81349.7931 664.7291 0.0000 0.0000 24350.8869 -36956.8313 309.4542 -61307.7182 -36784.9812 310.7085 165.6427 203.2961 350655.3188 21.6221 22.3398 PRESSURE: 42453500 490.567 113.472 -334.957 113.472 -109.578 -79.0426 -334.957 -79.0426 130.216 GPRESSURE: 42453500 284.892 -15.3662 -275.224 119.683 -32.1714 -58.6455 -228.78 -323.679 263.806 PRESSAVG: 42453500 83.3537 -10.6982 60.5199 -10.6982 -35.4572 -11.3757 60.5199 -11.3757 17.0655 GPRESSAVG: 42453500 81.6999 -11.0685 61.0986 -10.8994 -35.1778 -9.45717 59.528 -13.3423 18.2729 TIMING: 42453500 CPU: 36467.5, 0.00963853/step Wall: 36467.5, 0.00963853/step, 20.2048 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42453500 1866.7380 10398.2018 6889.6909 91.3200 -81394.7990 549.2491 0.0000 0.0000 24465.1204 -37134.4789 310.9059 -61599.5992 -36958.9101 309.5182 170.4015 172.1755 350413.2813 21.6540 21.5983 LDB: ============= START OF LOAD BALANCING ============== 36471.7 LDB: ============== END OF LOAD BALANCING =============== 36471.7 LDB: =============== DONE WITH MIGRATION ================ 36471.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36472 LDB: Largest compute 2558 load 0.045669 is 13.8% of average load 0.331586 LDB: Average compute 0.012455 is 3.8% of average load 0.331586 LDB: TIME 36472 LOAD: AVG 0.331586 MAX 0.366112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36472.1 LOAD: AVG 0.331586 MAX 0.366112 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36472.1 LOAD: AVG 0.331586 MAX 0.350559 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36472.1 LDB: =============== DONE WITH MIGRATION ================ 36472.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42454000 -494.098 238.846 -29.8944 238.846 148.262 199.959 -29.8944 199.959 -189.634 GPRESSURE: 42454000 -376.305 274.318 104.638 172.815 168.782 175.763 -39.3557 274.141 -340.048 PRESSAVG: 42454000 30.3882 36.6595 15.259 36.6595 -69.1165 -34.7721 15.259 -34.7721 10.1582 GPRESSAVG: 42454000 29.5591 34.7412 14.0596 38.7435 -70.4227 -35.4674 13.9855 -34.0393 10.154 TIMING: 42454000 CPU: 36472.4, 0.00962675/step Wall: 36472.4, 0.00962675/step, 20.1787 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42454000 1871.7479 10493.3765 6883.6202 84.6795 -81542.5289 697.9239 0.0000 0.0000 24542.1470 -36969.0339 311.8848 -61511.1809 -36786.3301 309.9305 -178.4899 -182.5239 352012.1519 -9.5233 -10.2365 PRESSURE: 42454500 122.046 -353.507 114.174 -353.507 -606.997 -191.908 114.174 -191.908 -164.262 GPRESSURE: 42454500 43.7502 -330.137 205.325 -462.093 -577.319 -19.5217 38.8756 -70.4205 -10.0747 PRESSAVG: 42454500 5.67672 3.5684 -2.95274 3.5684 -29.4984 -27.1777 -2.95274 -27.1777 29.8015 GPRESSAVG: 42454500 4.42157 4.21857 -2.66216 3.25247 -28.7165 -29.2481 -3.70268 -27.4148 28.7563 TIMING: 42454500 CPU: 36477.1, 0.00956336/step Wall: 36477.1, 0.00956336/step, 20.0445 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42454500 1911.1783 10621.1235 6928.4829 93.7133 -81409.8345 685.5446 0.0000 0.0000 24391.4606 -36778.3314 309.9699 -61169.7920 -36598.4510 311.1543 -216.4041 -181.2144 352450.6850 1.9933 1.4871 PRESSURE: 42455000 -46.9836 358.681 -14.3943 358.681 247.511 206.121 -14.3943 206.121 582.053 GPRESSURE: 42455000 28.0344 200.108 -5.79488 306.233 236.408 351.611 -106.503 261.75 502.575 PRESSAVG: 42455000 54.755 -26.8588 57.0173 -26.8588 26.101 -1.13385 57.0173 -1.13385 21.4019 GPRESSAVG: 42455000 54.6187 -26.7019 57.6565 -26.0851 26.4383 -0.0335563 56.4674 -0.21175 21.055 TIMING: 42455000 CPU: 36482, 0.00968981/step Wall: 36482, 0.00968981/step, 20.3082 hours remaining, 3932.921875 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: 42455000 1909.5848 10420.3440 6931.7298 92.8952 -81233.2383 606.7812 0.0000 0.0000 24484.1792 -36787.7240 311.1481 -61271.9032 -36616.7557 311.6186 260.8601 255.6726 350986.3505 34.0860 34.0373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42455000 WRITING COORDINATES TO DCD FILE AT STEP 42455000 WRITING COORDINATES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 36487.2 LDB: ============== END OF LOAD BALANCING =============== 36487.2 LDB: =============== DONE WITH MIGRATION ================ 36487.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36487.6 LDB: Largest compute 2515 load 0.043508 is 13.2% of average load 0.329191 LDB: Average compute 0.012442 is 3.8% of average load 0.329191 LDB: TIME 36487.6 LOAD: AVG 0.329191 MAX 0.358742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36487.6 LOAD: AVG 0.329191 MAX 0.358742 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36487.6 LOAD: AVG 0.329191 MAX 0.347387 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36487.6 LDB: =============== DONE WITH MIGRATION ================ 36487.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42455500 205.431 142.411 -114.922 142.411 -172.382 -301.565 -114.922 -301.565 261.334 GPRESSURE: 42455500 234.882 109.319 -120.552 163.809 -48.7355 -282.564 -231.862 -85.3087 197.049 PRESSAVG: 42455500 -39.4194 16.0151 -4.85213 16.0151 -37.4964 36.4543 -4.85213 36.4543 23.3728 GPRESSAVG: 42455500 -38.5087 15.733 -6.63913 14.6172 -35.9812 36.9965 -3.40529 37.7052 23.9091 TIMING: 42455500 CPU: 36486.9, 0.00992283/step Wall: 36486.9, 0.00992283/step, 20.7952 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42455500 1948.5766 10412.7115 6921.1228 75.9358 -81446.6694 755.7091 0.0000 0.0000 24521.0703 -36811.5433 311.6170 -61332.6135 -36634.4930 311.3077 98.1276 127.7320 350735.8531 -17.8477 -16.8603 PRESSURE: 42456000 -625.265 171.163 -326.694 171.163 128.067 -65.0032 -326.694 -65.0032 -567.606 GPRESSURE: 42456000 -622.477 58.4815 -387.473 -99.8096 90.6224 121.265 -85.4057 -121.132 -443.648 PRESSAVG: 42456000 -1.59431 -1.37031 21.1774 -1.37031 17.0531 0.120484 21.1774 0.120484 -0.34103 GPRESSAVG: 42456000 -0.688152 -1.9789 21.8499 -0.684957 18.0526 0.0565286 19.7931 0.402807 -0.554437 TIMING: 42456000 CPU: 36491.8, 0.00962202/step Wall: 36491.8, 0.00962202/step, 20.1635 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42456000 1896.4390 10437.6143 6873.8550 106.9943 -81135.9812 465.1885 0.0000 0.0000 24239.5485 -37116.3415 308.0393 -61355.8900 -36936.8796 310.9595 -354.9348 -325.1674 351436.8760 5.0392 5.6033 PRESSURE: 42456500 -346.091 127.421 -48.2866 127.421 -162.475 255.867 -48.2866 255.867 -703.934 GPRESSURE: 42456500 -367.407 115.357 100.532 88.1718 -40.7636 179.22 20.108 158.115 -711.664 PRESSAVG: 42456500 -21.4006 -64.7913 84.6171 -64.7913 15.1531 6.31503 84.6171 6.31503 -1.02723 GPRESSAVG: 42456500 -22.228 -66.4254 84.3558 -66.8592 13.8579 6.53802 83.8426 5.97047 0.642809 TIMING: 42456500 CPU: 36496.6, 0.00964667/step Wall: 36496.6, 0.00964666/step, 20.2138 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42456500 1887.0861 10473.6418 6935.4728 85.9510 -81327.5917 553.6083 0.0000 0.0000 24347.9130 -37043.9187 309.4164 -61391.8318 -36865.6001 310.2699 -404.1665 -373.2783 352072.9736 -2.4249 -2.5758 LDB: ============= START OF LOAD BALANCING ============== 36502.6 LDB: ============== END OF LOAD BALANCING =============== 36502.6 LDB: =============== DONE WITH MIGRATION ================ 36502.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36503 LDB: Largest compute 2463 load 0.042356 is 12.8% of average load 0.330196 LDB: Average compute 0.012446 is 3.8% of average load 0.330196 LDB: TIME 36503 LOAD: AVG 0.330196 MAX 0.354372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36503 LOAD: AVG 0.330196 MAX 0.354372 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36503 LOAD: AVG 0.330196 MAX 0.34941 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36503 LDB: =============== DONE WITH MIGRATION ================ 36503 Info: useSync: 1 useProxySync: 0 PRESSURE: 42457000 428.88 -79.078 265.452 -79.078 -262.262 -119.504 265.452 -119.504 261.216 GPRESSURE: 42457000 317.32 -160.386 192.111 -166.912 -80.3524 -177.488 197.639 148.559 258.25 PRESSAVG: 42457000 -3.18349 -101.648 59.3384 -101.648 50.0877 14.5656 59.3384 14.5656 -0.411824 GPRESSAVG: 42457000 -3.3922 -100.451 58.3154 -99.9505 47.2049 13.6866 57.3857 15.2206 -0.927118 TIMING: 42457000 CPU: 36501.4, 0.00958631/step Wall: 36501.4, 0.00958631/step, 20.086 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42457000 1902.9185 10442.7151 6908.4425 95.2671 -81686.3190 875.4385 0.0000 0.0000 24459.2075 -37002.3298 310.8308 -61461.5373 -36827.5626 309.8909 142.6115 165.0726 349976.7332 15.4975 14.2952 PRESSURE: 42457500 94.5805 -132.794 -196.827 -132.794 -321.86 44.8472 -196.827 44.8472 -267.858 GPRESSURE: 42457500 54.3693 -361.063 -160.563 -18.9764 -272.627 173.385 -103.909 28.3056 -265.695 PRESSAVG: 42457500 -4.91952 -21.7722 95.3116 -21.7722 -8.46578 13.8018 95.3116 13.8018 7.21034 GPRESSAVG: 42457500 -6.26746 -24.4541 95.413 -20.5522 -6.40688 13.2566 95.1037 13.094 6.82327 TIMING: 42457500 CPU: 36506.2, 0.00964068/step Wall: 36506.2, 0.00964068/step, 20.1986 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42457500 1885.7915 10377.2291 6850.1749 100.5468 -81672.2006 635.1366 0.0000 0.0000 24539.0480 -37284.2738 311.8454 -61823.3218 -37103.7691 309.6590 -165.0458 -161.3176 351369.8645 -2.0583 -1.9504 PRESSURE: 42458000 11.0199 -340.358 405.996 -340.358 259.124 136.968 405.996 136.968 -187.904 GPRESSURE: 42458000 129.942 -321.255 327.334 -339.959 211.044 81.1996 203.776 -23.5047 -182.109 PRESSAVG: 42458000 36.3512 -1.60176 -34.1785 -1.60176 -13.3836 1.55212 -34.1785 1.55212 13.638 GPRESSAVG: 42458000 36.3823 1.13471 -35.6048 -3.14947 -13.1396 2.61176 -34.9847 3.19417 11.8338 TIMING: 42458000 CPU: 36511, 0.00960375/step Wall: 36511, 0.00960375/step, 20.1199 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42458000 1893.4367 10432.7900 6868.3447 94.5615 -81885.6801 801.8158 0.0000 0.0000 24426.2056 -37368.5258 310.4114 -61794.7314 -37193.6624 309.2951 27.4132 52.9587 351594.2542 12.2018 11.6922 PRESSURE: 42458500 -1272.81 -62.0336 244.829 -62.0336 -709.914 -104.584 244.829 -104.584 -353.19 GPRESSURE: 42458500 -1172.3 -57.5174 332.881 -92.7291 -560.942 -39.7534 388.633 -151.763 -495.951 PRESSAVG: 42458500 28.1626 24.8148 -17.3973 24.8148 -20.4305 -37.6329 -17.3973 -37.6329 23.7906 GPRESSAVG: 42458500 28.1065 22.2301 -17.0882 24.9938 -20.7501 -38.7368 -16.5056 -37.3074 24.8504 TIMING: 42458500 CPU: 36515.8, 0.00959256/step Wall: 36515.8, 0.00959256/step, 20.0951 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42458500 1927.5834 10519.2612 6852.5702 91.2235 -81481.7674 536.0852 0.0000 0.0000 24147.6455 -37407.3985 306.8714 -61555.0440 -37222.3584 309.1097 -778.6364 -743.0659 352059.2498 10.5076 10.7356 LDB: ============= START OF LOAD BALANCING ============== 36518 LDB: ============== END OF LOAD BALANCING =============== 36518 LDB: =============== DONE WITH MIGRATION ================ 36518 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36518.4 LDB: Largest compute 100 load 0.042946 is 13.0% of average load 0.330648 LDB: Average compute 0.012475 is 3.8% of average load 0.330648 LDB: TIME 36518.4 LOAD: AVG 0.330648 MAX 0.354391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36518.4 LOAD: AVG 0.330648 MAX 0.354391 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36518.4 LOAD: AVG 0.330648 MAX 0.350324 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36518.4 LDB: =============== DONE WITH MIGRATION ================ 36518.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42459000 -575.892 201.299 -203.501 201.299 484.821 117.209 -203.501 117.209 -285.007 GPRESSURE: 42459000 -639.099 185.016 -182.435 300.528 579.073 2.76902 -396.747 10.3946 -225.146 PRESSAVG: 42459000 52.7917 -25.7394 11.147 -25.7394 -27.9126 33.7269 11.147 33.7269 1.67684 GPRESSAVG: 42459000 52.9109 -25.7649 11.0319 -24.9484 -27.4088 35.8724 8.54144 35.5827 -0.23184 TIMING: 42459000 CPU: 36520.6, 0.00966874/step Wall: 36520.6, 0.00966874/step, 20.2533 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42459000 1922.0326 10494.8896 6918.9237 91.3414 -81735.5838 821.4198 0.0000 0.0000 24194.7752 -37292.2014 307.4704 -61486.9766 -37114.3377 308.7007 -125.3594 -95.0573 349641.9644 8.8520 8.4234 PRESSURE: 42459500 -421.874 -341.161 18.8412 -341.161 105.717 108.513 18.8412 108.513 581.889 GPRESSURE: 42459500 -267.925 -145.422 47.5366 -297.295 116.567 46.0154 31.4595 235.572 434.63 PRESSAVG: 42459500 -1.82441 -5.66067 30.2148 -5.66067 -3.95685 14.155 30.2148 14.155 11.8347 GPRESSAVG: 42459500 -2.28934 -5.86958 31.8043 -4.7698 -3.96296 13.9993 30.2867 13.5723 11.9607 TIMING: 42459500 CPU: 36525.4, 0.00958859/step Wall: 36525.4, 0.00958859/step, 20.0841 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42459500 1885.2367 10393.8665 6860.4996 88.1925 -81669.0671 770.1238 0.0000 0.0000 24233.9123 -37437.2358 307.9677 -61671.1481 -37252.4428 308.1522 88.5775 94.4238 350976.0104 2.0178 1.9028 PRESSURE: 42460000 -536.001 -17.7632 -28.4952 -17.7632 -201.45 220.352 -28.4952 220.352 -23.9775 GPRESSURE: 42460000 -535.282 42.3415 -131.103 -2.7509 -139.335 86.2941 -123.366 68.2892 -54.716 PRESSAVG: 42460000 27.4848 18.1542 32.723 18.1542 -36.3906 40.812 32.723 40.812 -15.7864 GPRESSAVG: 42460000 26.6025 18.6595 33.6843 16.55 -35.6375 38.2352 30.7207 39.0433 -16.0564 TIMING: 42460000 CPU: 36530.3, 0.00970694/step Wall: 36530.3, 0.00970694/step, 20.3306 hours remaining, 3932.921875 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: 42460000 1919.6908 10350.8338 6921.6778 99.5999 -81369.4040 544.9004 0.0000 0.0000 24387.7955 -37144.9058 309.9233 -61532.7014 -36965.4367 309.0198 -253.8095 -243.1111 350696.5294 -8.2307 -8.3638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42460000 WRITING COORDINATES TO DCD FILE AT STEP 42460000 WRITING COORDINATES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 36533.4 LDB: ============== END OF LOAD BALANCING =============== 36533.4 LDB: =============== DONE WITH MIGRATION ================ 36533.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36533.8 LDB: Largest compute 2558 load 0.045744 is 13.9% of average load 0.328850 LDB: Average compute 0.012429 is 3.8% of average load 0.328850 LDB: TIME 36533.8 LOAD: AVG 0.32885 MAX 0.364916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36533.8 LOAD: AVG 0.32885 MAX 0.364916 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36533.8 LOAD: AVG 0.32885 MAX 0.34785 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36533.8 LDB: =============== DONE WITH MIGRATION ================ 36533.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42460500 -300.415 11.4497 176.033 11.4497 320.423 125.062 176.033 125.062 260.067 GPRESSURE: 42460500 -168.793 49.4194 222.456 229.773 261.233 71.0785 189.757 29.9137 237.742 PRESSAVG: 42460500 55.1482 -51.1648 -0.147422 -51.1648 -55.4088 -34.784 -0.147422 -34.784 -14.8557 GPRESSAVG: 42460500 55.6872 -51.2573 0.10152 -52.5454 -56.0885 -34.8176 0.262191 -34.4692 -13.9996 TIMING: 42460500 CPU: 36535.1, 0.0096112/step Wall: 36535.1, 0.0096112/step, 20.1288 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42460500 1878.7826 10396.6302 6921.2989 73.4134 -81297.5601 663.9689 0.0000 0.0000 24308.3473 -37055.1187 308.9136 -61363.4661 -36874.5236 310.1517 93.3581 110.0606 349458.0404 -5.0388 -4.8003 PRESSURE: 42461000 95.4842 110.648 -51.5104 110.648 379.234 -206.82 -51.5104 -206.82 185.858 GPRESSURE: 42461000 155.98 -35.6827 103.567 244.016 193.7 -196.43 61.9902 -185.413 366.958 PRESSAVG: 42461000 10.2278 -53.0186 -53.6312 -53.0186 -37.0737 -43.539 -53.6312 -43.539 17.6724 GPRESSAVG: 42461000 9.20062 -54.8685 -52.5497 -52.2228 -36.6916 -42.3125 -54.365 -41.6533 18.9732 TIMING: 42461000 CPU: 36539.9, 0.00957095/step Wall: 36539.9, 0.00957094/step, 20.0432 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42461000 1872.9371 10518.1930 6962.5241 82.3876 -81661.6901 773.2648 0.0000 0.0000 24416.8334 -37035.5501 310.2923 -61452.3835 -36858.0904 310.4047 220.1922 238.8793 348184.7427 -3.0578 -2.8393 PRESSURE: 42461500 30.0898 -429.213 -430.256 -429.213 -180.926 397.917 -430.256 397.917 -590.338 GPRESSURE: 42461500 -101.349 -665.885 -264.572 -294.807 -66.5315 266.313 -361.958 291.407 -478.328 PRESSAVG: 42461500 -11.6442 -79.2172 -0.0609393 -79.2172 -16.1804 3.32825 -0.0609393 3.32825 -7.04898 GPRESSAVG: 42461500 -11.2574 -79.6327 -0.0297979 -77.3958 -17.4804 1.52396 -0.608745 3.05872 -6.84618 TIMING: 42461500 CPU: 36544.7, 0.00965279/step Wall: 36544.7, 0.00965279/step, 20.2132 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42461500 1870.7215 10450.9703 6858.1094 91.9341 -81256.9329 425.2593 0.0000 0.0000 24332.5519 -37227.3864 309.2212 -61559.9384 -37047.0414 309.6541 -247.0579 -215.4028 350502.2716 -11.6245 -11.8613 LDB: ============= START OF LOAD BALANCING ============== 36548.8 LDB: ============== END OF LOAD BALANCING =============== 36548.8 LDB: =============== DONE WITH MIGRATION ================ 36548.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36549.2 LDB: Largest compute 2558 load 0.043422 is 13.2% of average load 0.329229 LDB: Average compute 0.012444 is 3.8% of average load 0.329229 LDB: TIME 36549.2 LOAD: AVG 0.329229 MAX 0.355076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36549.2 LOAD: AVG 0.329229 MAX 0.355076 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36549.2 LOAD: AVG 0.329229 MAX 0.348614 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36549.2 LDB: =============== DONE WITH MIGRATION ================ 36549.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42462000 -224.293 -19.5206 50.7423 -19.5206 233.572 -106.425 50.7423 -106.425 -192.124 GPRESSURE: 42462000 -53.3925 -87.1493 60.3501 -19.9222 122.358 91.3608 107.829 -187.997 -168.357 PRESSAVG: 42462000 -23.3411 -36.4548 -63.4569 -36.4548 -50.2155 -57.5788 -63.4569 -57.5788 -1.15989 GPRESSAVG: 42462000 -24.1344 -33.895 -64.4498 -38.418 -49.1164 -57.1392 -62.5442 -57.5896 -2.27215 TIMING: 42462000 CPU: 36549.5, 0.00964106/step Wall: 36549.5, 0.00964106/step, 20.1873 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42462000 1891.5783 10302.5552 6921.7157 91.2966 -81500.4367 713.0109 0.0000 0.0000 24316.0473 -37264.2328 309.0115 -61580.2801 -37090.8023 308.2325 -60.9483 -33.1306 349110.4763 -24.9055 -25.1743 PRESSURE: 42462500 -357.964 -132.019 -131.259 -132.019 86.4516 107.809 -131.259 107.809 -93.9849 GPRESSURE: 42462500 -314.917 -23.9171 -135.409 -76.9027 157.717 157.621 -162.989 20.013 -137.349 PRESSAVG: 42462500 -30.4176 -24.6232 -32.3314 -24.6232 47.39 -25.6737 -32.3314 -25.6737 36.1322 GPRESSAVG: 42462500 -29.1476 -24.3653 -32.6913 -24.93 49.0798 -26.8837 -31.3743 -24.6675 35.8691 TIMING: 42462500 CPU: 36554.3, 0.00963015/step Wall: 36554.3, 0.00963015/step, 20.1631 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42462500 1891.0885 10413.2613 6871.2326 92.1230 -81363.2174 528.3028 0.0000 0.0000 24329.7279 -37237.4813 309.1853 -61567.2091 -37059.8761 310.1228 -121.8324 -98.1828 350315.6686 17.7016 18.6004 PRESSURE: 42463000 -173.494 47.3463 -38.8585 47.3463 -188.356 -230.298 -38.8585 -230.298 -392.46 GPRESSURE: 42463000 -214.09 158.235 -51.6312 16.3762 -127.425 -263.615 -121.626 -237.835 -384.287 PRESSAVG: 42463000 2.91326 -0.525829 16.9123 -0.525829 -18.2831 -1.48963 16.9123 -1.48963 10.5902 GPRESSAVG: 42463000 3.1082 1.26149 17.9654 0.944737 -18.9113 -1.05262 15.9843 -1.1412 11.9556 TIMING: 42463000 CPU: 36559.2, 0.00963999/step Wall: 36559.2, 0.00963999/step, 20.1824 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42463000 1912.4245 10440.9577 6883.6468 83.2042 -81340.5162 571.0182 0.0000 0.0000 24530.3625 -36918.9022 311.7350 -61449.2648 -36741.2447 309.4992 -251.4368 -241.9340 351192.8949 -1.5932 -1.2825 LDB: ============= START OF LOAD BALANCING ============== 36564.2 LDB: ============== END OF LOAD BALANCING =============== 36564.2 LDB: =============== DONE WITH MIGRATION ================ 36564.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36564.6 LDB: Largest compute 2560 load 0.041019 is 12.4% of average load 0.329791 LDB: Average compute 0.012435 is 3.8% of average load 0.329791 LDB: TIME 36564.6 LOAD: AVG 0.329791 MAX 0.350827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36564.6 LOAD: AVG 0.329791 MAX 0.350827 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36564.6 LOAD: AVG 0.329791 MAX 0.349119 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36564.6 LDB: =============== DONE WITH MIGRATION ================ 36564.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42463500 10.836 -227.303 -45.7361 -227.303 259.135 125.346 -45.7361 125.346 -345.763 GPRESSURE: 42463500 182.53 -208.995 21.572 -157.662 135.332 2.87652 -32.7652 172.854 -301.715 PRESSAVG: 42463500 -7.65356 -65.3957 -19.6579 -65.3957 -21.3522 -46.2568 -19.6579 -46.2568 -24.0871 GPRESSAVG: 42463500 -8.74673 -65.4652 -18.4317 -65.2761 -20.5849 -47.8797 -19.029 -47.0427 -25.9915 TIMING: 42463500 CPU: 36564, 0.00966446/step Wall: 36564, 0.00966446/step, 20.2323 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42463500 1906.0623 10378.1800 6896.9454 82.3849 -81303.7990 590.3836 0.0000 0.0000 24150.8332 -37299.0096 306.9119 -61449.8428 -37122.1620 309.6192 -25.2637 5.3822 350973.9991 -17.6976 -18.4410 PRESSURE: 42464000 -376.791 -173.204 111.651 -173.204 -284.345 0.0710065 111.651 0.0710065 -393.006 GPRESSURE: 42464000 -362.764 -46.561 100.154 -271.569 -265.437 253.811 141.719 32.8275 -339.222 PRESSAVG: 42464000 -4.22628 -40.9558 15.5262 -40.9558 -5.18025 54.8307 15.5262 54.8307 -2.36995 GPRESSAVG: 42464000 -3.65269 -42.0522 14.3447 -40.1664 -7.80567 57.4668 14.7549 55.1125 -2.03699 TIMING: 42464000 CPU: 36568.8, 0.00955796/step Wall: 36568.8, 0.00955796/step, 20.008 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42464000 1885.7237 10381.8995 6874.5556 81.5896 -81276.2689 489.4110 0.0000 0.0000 24311.9162 -37251.1733 308.9590 -61563.0895 -37066.1094 308.6941 -351.3808 -322.4747 350544.9406 -3.9255 -4.4985 PRESSURE: 42464500 -12.1223 -44.8955 108.665 -44.8955 367.377 -147.549 108.665 -147.549 -110.872 GPRESSURE: 42464500 -71.9308 -153.711 192.485 46.437 452.189 -59.7287 108.31 -231.981 -124.304 PRESSAVG: 42464500 -6.43119 -89.0185 -43.0263 -89.0185 -29.519 -4.19805 -43.0263 -4.19805 19.9803 GPRESSAVG: 42464500 -5.65571 -89.3549 -43.8553 -89.4715 -30.932 -2.37525 -44.6476 -3.49023 18.0013 TIMING: 42464500 CPU: 36573.6, 0.00958933/step Wall: 36573.6, 0.00958933/step, 20.0723 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42464500 1906.0511 10285.7390 6892.4177 85.4466 -81797.7681 835.9389 0.0000 0.0000 24454.4323 -37337.7424 310.7701 -61792.1747 -37155.1220 309.2114 81.4612 85.3181 350587.5443 -5.3233 -6.1955 LDB: ============= START OF LOAD BALANCING ============== 36579.6 LDB: ============== END OF LOAD BALANCING =============== 36579.6 LDB: =============== DONE WITH MIGRATION ================ 36579.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36580 LDB: Largest compute 2463 load 0.041399 is 12.6% of average load 0.329388 LDB: Average compute 0.012439 is 3.8% of average load 0.329388 LDB: TIME 36580 LOAD: AVG 0.329388 MAX 0.361689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36580 LOAD: AVG 0.329388 MAX 0.361689 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36580 LOAD: AVG 0.329388 MAX 0.347651 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36580 LDB: =============== DONE WITH MIGRATION ================ 36580 Info: useSync: 1 useProxySync: 0 PRESSURE: 42465000 -565.338 -115.433 69.9554 -115.433 -432.577 -232.265 69.9554 -232.265 -785.469 GPRESSURE: 42465000 -562.846 -84.9018 67.2409 -211.407 -394.233 -69.5803 79.2148 -259.148 -780.094 PRESSAVG: 42465000 -16.4052 -48.468 -1.27508 -48.468 -28.3307 -14.0194 -1.27508 -14.0194 12.7705 GPRESSAVG: 42465000 -17.6403 -48.8368 -2.11467 -48.0507 -28.7949 -11.338 0.849379 -15.111 11.6857 TIMING: 42465000 CPU: 36578.4, 0.00959269/step Wall: 36578.4, 0.00959269/step, 20.078 hours remaining, 3932.921875 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: 42465000 1890.2539 10434.2584 6900.3668 79.5722 -81411.6929 479.1789 0.0000 0.0000 24483.8428 -37144.2198 311.1439 -61628.0626 -36950.4940 309.4460 -594.4612 -579.0579 351140.6477 -10.6551 -11.5832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42465000 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: 42465500 71.5327 22.9252 -18.0366 22.9252 -275.442 24.1095 -18.0366 24.1095 148.894 GPRESSURE: 42465500 25.3648 -121.417 -103.811 107.276 -79.4319 22.6658 -36.5061 -194.771 88.8223 PRESSAVG: 42465500 25.0223 12.4641 2.2539 12.4641 19.287 8.08618 2.2539 8.08618 1.34803 GPRESSAVG: 42465500 25.0251 10.5455 1.29332 13.2508 19.081 6.79318 2.85593 8.55666 0.806583 TIMING: 42465500 CPU: 36583.1, 0.00958968/step Wall: 36583.1, 0.00958968/step, 20.0704 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42465500 1848.5191 10444.9778 6923.7256 71.1323 -81340.2620 519.9628 0.0000 0.0000 24414.5697 -37117.3746 310.2635 -61531.9444 -36934.2408 309.8414 -18.3383 11.5851 350144.5475 15.2191 14.9709 PRESSURE: 42466000 -524.718 2.72023 -52.9922 2.72023 317.556 -276.156 -52.9922 -276.156 545.796 GPRESSURE: 42466000 -381.714 -237.157 16.3207 -32.396 256.495 -178.294 -139.842 -213.227 538.186 PRESSAVG: 42466000 37.8002 -3.80881 1.15941 -3.80881 -23.679 -73.7456 1.15941 -73.7456 -13.6148 GPRESSAVG: 42466000 39.0807 -5.66725 1.14798 -3.11406 -23.7457 -73.9039 1.20636 -70.6154 -13.3247 TIMING: 42466000 CPU: 36587.9, 0.00953242/step Wall: 36587.9, 0.00953242/step, 19.9492 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42466000 1856.4886 10421.5433 6946.2390 109.6726 -81438.7473 639.8324 0.0000 0.0000 24296.9555 -37168.0159 308.7689 -61464.9714 -36979.8215 309.4052 112.8780 137.6559 352097.8778 0.1688 0.6701 PRESSURE: 42466500 176.46 -50.3672 -109.951 -50.3672 -249.369 107.508 -109.951 107.508 -177.892 GPRESSURE: 42466500 246.877 13.7068 -124.454 -4.80373 -119.7 64.4799 -94.5698 66.2349 -250.632 PRESSAVG: 42466500 39.3536 43.2559 -7.98416 43.2559 -66.528 -22.8642 -7.98416 -22.8642 15.777 GPRESSAVG: 42466500 39.8067 45.2087 -4.94502 42.7518 -68.4002 -23.5047 -9.74997 -22.0477 14.758 TIMING: 42466500 CPU: 36592.7, 0.00960263/step Wall: 36592.7, 0.00960263/step, 20.0948 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42466500 1911.6459 10374.3565 6904.6894 85.3373 -81427.0229 666.6708 0.0000 0.0000 24426.0279 -37058.2950 310.4091 -61484.3229 -36875.6735 309.6461 -83.6003 -41.1516 350191.7952 -3.7991 -4.6118 LDB: ============= START OF LOAD BALANCING ============== 36594.9 LDB: ============== END OF LOAD BALANCING =============== 36594.9 LDB: =============== DONE WITH MIGRATION ================ 36594.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36595.3 LDB: Largest compute 276 load 0.040332 is 12.2% of average load 0.330372 LDB: Average compute 0.012463 is 3.8% of average load 0.330372 LDB: TIME 36595.3 LOAD: AVG 0.330372 MAX 0.353517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36595.3 LOAD: AVG 0.330372 MAX 0.353517 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36595.3 LOAD: AVG 0.330372 MAX 0.349145 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36595.3 LDB: =============== DONE WITH MIGRATION ================ 36595.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42467000 96.9365 88.4002 135.471 88.4002 592.132 27.8956 135.471 27.8956 -96.6049 GPRESSURE: 42467000 229.633 66.4404 169.267 174.245 570.586 -35.323 208.713 17.8671 -124.555 PRESSAVG: 42467000 61.6887 -2.89081 18.0337 -2.89081 -47.1103 -17.3119 18.0337 -17.3119 2.56858 GPRESSAVG: 42467000 60.8656 -4.79038 18.0387 -3.1893 -48.3151 -17.2336 18.2225 -17.6461 3.22764 TIMING: 42467000 CPU: 36597.5, 0.00953897/step Wall: 36597.5, 0.00953897/step, 19.9603 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42467000 1887.5566 10570.1462 6876.4241 90.8041 -81642.3204 777.0618 0.0000 0.0000 24522.3891 -36917.9386 311.6337 -61440.3277 -36735.7932 310.6560 197.4879 225.2214 350263.7114 5.7157 5.2594 PRESSURE: 42467500 962.476 -348.965 607.949 -348.965 966.931 18.0189 607.949 18.0189 151.634 GPRESSURE: 42467500 945.719 -180.248 350.93 -124.526 822.865 -135.82 548.674 145.671 351.297 PRESSAVG: 42467500 -21.3151 5.14766 101.846 5.14766 71.6436 -55.3758 101.846 -55.3758 -25.3201 GPRESSAVG: 42467500 -20.389 5.93503 101.661 5.65777 71.0208 -56.657 99.5134 -55.7116 -25.0595 TIMING: 42467500 CPU: 36602.3, 0.00956766/step Wall: 36602.3, 0.00956766/step, 20.019 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42467500 1893.0509 10456.4845 6865.2169 90.8449 -81475.5545 646.0505 0.0000 0.0000 24399.8888 -37124.0179 310.0770 -61523.9067 -36948.0791 310.2673 693.6802 706.6271 349802.0287 8.3361 8.5241 PRESSURE: 42468000 99.154 -11.0058 85.7712 -11.0058 192.295 96.0879 85.7712 96.0879 310.97 GPRESSURE: 42468000 145.788 -60.2316 150.977 178.352 215.658 303.314 -30.7599 84.2581 346.66 PRESSAVG: 42468000 33.7494 24.9979 39.3826 24.9979 10.0561 -33.2792 39.3826 -33.2792 -5.86013 GPRESSAVG: 42468000 35.5824 24.9909 39.2812 24.3775 9.55753 -33.1827 39.9597 -35.8098 -7.10731 TIMING: 42468000 CPU: 36607.1, 0.00964578/step Wall: 36607.1, 0.00964579/step, 20.1811 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42468000 1928.4805 10397.6654 6974.5686 81.2667 -81384.5723 656.0894 0.0000 0.0000 24468.3702 -36878.1316 310.9472 -61346.5018 -36703.6115 311.1157 200.8066 236.0352 349730.2508 12.6485 12.6775 LDB: ============= START OF LOAD BALANCING ============== 36610.2 LDB: ============== END OF LOAD BALANCING =============== 36610.2 LDB: =============== DONE WITH MIGRATION ================ 36610.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36610.6 LDB: Largest compute 2465 load 0.041198 is 12.4% of average load 0.331018 LDB: Average compute 0.012491 is 3.8% of average load 0.331018 LDB: TIME 36610.6 LOAD: AVG 0.331018 MAX 0.354107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36610.6 LOAD: AVG 0.331018 MAX 0.354107 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36610.6 LOAD: AVG 0.331018 MAX 0.350212 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36610.6 LDB: =============== DONE WITH MIGRATION ================ 36610.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42468500 139.272 60.5124 281.766 60.5124 24.5783 -247.631 281.766 -247.631 238.426 GPRESSURE: 42468500 241.772 132.014 131.306 126.113 41.1 -159.045 418.767 -386.467 190.945 PRESSAVG: 42468500 9.26917 10.6679 32.8071 10.6679 -43.02 19.4832 32.8071 19.4832 4.46453 GPRESSAVG: 42468500 8.71515 11.2598 31.4463 12.4042 -43.3003 21.0595 33.1159 20.512 3.38445 TIMING: 42468500 CPU: 36611.9, 0.00961572/step Wall: 36611.9, 0.00961572/step, 20.1169 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42468500 1950.8589 10369.3815 6931.7995 86.2996 -81532.6889 715.8841 0.0000 0.0000 24480.3924 -36998.0728 311.1000 -61478.4652 -36814.0751 311.3954 134.0919 157.9392 348519.9358 -9.7621 -10.4002 PRESSURE: 42469000 688.019 -1.31617 13.7992 -1.31617 390.728 -188.936 13.7992 -188.936 -126.816 GPRESSURE: 42469000 663.536 25.8472 -78.6058 -24.0403 539.558 -249.915 38.1458 -14.5581 -178.36 PRESSAVG: 42469000 40.5068 -10.4136 -4.01968 -10.4136 -11.7357 -31.7431 -4.01968 -31.7431 22.5166 GPRESSAVG: 42469000 39.5907 -10.0726 -4.91904 -12.9835 -11.418 -30.6028 -3.67564 -32.0505 23.2721 TIMING: 42469000 CPU: 36616.7, 0.00959396/step Wall: 36616.7, 0.00959396/step, 20.07 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42469000 1913.9838 10587.0665 7002.5120 100.0196 -81453.9167 647.9187 0.0000 0.0000 24457.4090 -36745.0072 310.8079 -61202.4162 -36555.6069 312.2907 317.3104 341.5781 350371.9977 17.0959 17.1483 PRESSURE: 42469500 115.962 41.7679 207.905 41.7679 -149.178 171.082 207.905 171.082 -663.299 GPRESSURE: 42469500 244.158 50.084 274.277 209.973 -257.941 189.193 42.0869 187.645 -666.134 PRESSAVG: 42469500 13.4317 47.2254 -24.8234 47.2254 -17.7176 -40.761 -24.8234 -40.761 -5.43561 GPRESSAVG: 42469500 12.5159 45.3265 -23.2061 47.5192 -16.859 -39.0433 -26.1447 -40.2083 -5.04266 TIMING: 42469500 CPU: 36621.5, 0.00953495/step Wall: 36621.5, 0.00953495/step, 19.9453 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42469500 1930.6282 10392.4975 6907.9425 95.6311 -80908.9756 447.3077 0.0000 0.0000 24490.1696 -36644.7990 311.2243 -61134.9686 -36472.0513 312.3321 -232.1718 -226.6392 350827.5104 -3.2405 -3.1286 LDB: ============= START OF LOAD BALANCING ============== 36625.6 LDB: ============== END OF LOAD BALANCING =============== 36625.6 LDB: =============== DONE WITH MIGRATION ================ 36625.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36625.9 LDB: Largest compute 2465 load 0.041464 is 12.6% of average load 0.329254 LDB: Average compute 0.012341 is 3.7% of average load 0.329254 LDB: TIME 36625.9 LOAD: AVG 0.329254 MAX 0.353584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36625.9 LOAD: AVG 0.329254 MAX 0.353584 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36625.9 LOAD: AVG 0.329254 MAX 0.348127 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36625.9 LDB: =============== DONE WITH MIGRATION ================ 36625.9 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 322.77 370.62 -221.195 370.62 312.81 274.59 -221.195 274.59 71.9918 GPRESSURE: 42470000 230.235 478.666 -195.219 371.023 336.53 451.756 -251.44 285.062 186.856 PRESSAVG: 42470000 8.33019 -16.8894 -44.5895 -16.8894 3.41889 -1.39716 -44.5895 -1.39716 0.718324 GPRESSAVG: 42470000 7.03541 -16.3981 -44.4002 -16.0369 5.72611 -2.17644 -44.7166 -2.75635 0.0152423 TIMING: 42470000 CPU: 36626.3, 0.00962773/step Wall: 36626.3, 0.00962773/step, 20.138 hours remaining, 3932.921875 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: 42470000 1879.8866 10431.0028 6895.7378 79.6579 -81207.3607 722.1063 0.0000 0.0000 24474.2771 -36724.6921 311.0223 -61198.9692 -36533.7050 311.5310 235.8572 251.2067 352218.3228 4.1558 4.2589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42470000 PRESSURE: 42470500 252.03 40.2098 127.379 40.2098 35.5185 203.805 127.379 203.805 313.568 GPRESSURE: 42470500 195.561 73.0242 32.0655 -122.734 133.08 195.873 -16.1473 98.6345 338.136 PRESSAVG: 42470500 43.8305 3.29264 -0.231093 3.29264 -22.5539 15.8125 -0.231093 15.8125 -9.34914 GPRESSAVG: 42470500 45.5153 2.76347 1.61033 2.20464 -24.3776 14.0475 -1.58262 16.7264 -7.75644 TIMING: 42470500 CPU: 36631, 0.00953355/step Wall: 36631, 0.00953355/step, 19.9397 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42470500 1845.8208 10520.4768 6925.8015 101.5021 -81365.1500 717.5807 0.0000 0.0000 24259.9587 -36994.0095 308.2987 -61253.9681 -36825.7393 310.1383 200.3725 222.2588 351711.5278 3.9758 4.4604 PRESSURE: 42471000 -187.502 206.534 121.491 206.534 -526.781 276.971 121.491 276.971 -4.9159 GPRESSURE: 42471000 -121.99 229.249 165.674 86.1513 -461.755 235.681 123.473 169.459 -72.0317 PRESSAVG: 42471000 22.6191 16.0924 -24.4132 16.0924 -61.2101 -8.90357 -24.4132 -8.90357 4.86684 GPRESSAVG: 42471000 23.8928 15.8308 -26.5577 15.9635 -59.825 -9.16094 -22.1229 -8.19672 3.84774 TIMING: 42471000 CPU: 36635.8, 0.00954387/step Wall: 36635.8, 0.00954387/step, 19.96 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42471000 1900.8254 10477.2891 6946.3590 101.9670 -80962.0340 359.8941 0.0000 0.0000 24440.7157 -36734.9836 310.5958 -61175.6993 -36561.7330 310.9772 -239.7331 -218.5923 351763.0926 -11.2414 -10.6948 LDB: ============= START OF LOAD BALANCING ============== 36640.9 LDB: ============== END OF LOAD BALANCING =============== 36640.9 LDB: =============== DONE WITH MIGRATION ================ 36640.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36641.3 LDB: Largest compute 2465 load 0.044517 is 13.5% of average load 0.330791 LDB: Average compute 0.012417 is 3.8% of average load 0.330791 LDB: TIME 36641.3 LOAD: AVG 0.330791 MAX 0.353065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36641.3 LOAD: AVG 0.330791 MAX 0.353065 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36641.3 LOAD: AVG 0.330791 MAX 0.349982 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36641.3 LDB: =============== DONE WITH MIGRATION ================ 36641.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42471500 -227.714 80.4566 248.192 80.4566 134.352 -126.757 248.192 -126.757 320.15 GPRESSURE: 42471500 -256.642 163.36 296.09 19.8774 179.16 -162.359 197.865 -67.7802 394.057 PRESSAVG: 42471500 -33.793 52.0713 -26.5086 52.0713 -34.242 13.8014 -26.5086 13.8014 -10.3452 GPRESSAVG: 42471500 -34.8446 53.3447 -26.2499 50.7909 -33.9228 14.8194 -27.4007 12.0969 -9.95593 TIMING: 42471500 CPU: 36640.6, 0.00960897/step Wall: 36640.6, 0.00960897/step, 20.0948 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42471500 1938.8527 10376.3076 6898.4418 97.2528 -81387.7394 778.4508 0.0000 0.0000 24480.1563 -36818.2773 311.0970 -61298.4336 -36637.4022 311.3780 75.5960 105.5250 351383.9032 -26.1267 -26.2411 PRESSURE: 42472000 -35.0898 390.368 -49.4567 390.368 60.2288 43.2845 -49.4567 43.2845 81.3579 GPRESSURE: 42472000 -51.0961 142.338 -56.8787 143.745 124.026 -63.4978 2.5648 -233.101 74.7874 PRESSAVG: 42472000 -0.885249 -13.5876 56.3482 -13.5876 -32.6039 -31.1827 56.3482 -31.1827 9.43936 GPRESSAVG: 42472000 -2.006 -13.5224 56.7501 -12.0755 -32.008 -30.9984 54.9687 -31.9532 9.93466 TIMING: 42472000 CPU: 36645.4, 0.00961771/step Wall: 36645.4, 0.00961771/step, 20.1117 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42472000 1904.3466 10396.8573 6951.9101 90.3964 -81666.4452 885.3110 0.0000 0.0000 24372.7290 -37064.8947 309.7318 -61437.6237 -36892.1558 310.2912 35.4990 49.2389 351077.1567 -8.0166 -8.0264 PRESSURE: 42472500 -434.705 21.6693 -105.26 21.6693 -140.689 12.4772 -105.26 12.4772 -166.252 GPRESSURE: 42472500 -384.052 -14.7312 -83.7008 108.905 -109.44 21.7627 -127.078 -35.9312 -131.102 PRESSAVG: 42472500 77.3263 -4.20741 -34.9632 -4.20741 -53.7434 -80.7524 -34.9632 -80.7524 12.0266 GPRESSAVG: 42472500 79.1977 -3.21804 -34.0283 -4.7764 -55.2825 -83.6321 -33.8103 -79.5463 12.2078 TIMING: 42472500 CPU: 36650.2, 0.00962049/step Wall: 36650.2, 0.00962049/step, 20.1162 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42472500 1940.4074 10471.2653 6858.4105 97.6539 -81887.8304 866.0002 0.0000 0.0000 24646.4360 -37007.6571 313.2101 -61654.0931 -36828.1194 310.2814 -247.2151 -208.1978 349008.7069 11.8699 12.0410 LDB: ============= START OF LOAD BALANCING ============== 36656.3 LDB: ============== END OF LOAD BALANCING =============== 36656.3 LDB: =============== DONE WITH MIGRATION ================ 36656.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36656.7 LDB: Largest compute 2465 load 0.041644 is 12.6% of average load 0.329690 LDB: Average compute 0.012423 is 3.8% of average load 0.329690 LDB: TIME 36656.7 LOAD: AVG 0.32969 MAX 0.349444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36656.7 LOAD: AVG 0.32969 MAX 0.349444 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36656.7 LOAD: AVG 0.32969 MAX 0.3491 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36656.7 LDB: =============== DONE WITH MIGRATION ================ 36656.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42473000 -157.241 -157.865 -134.379 -157.865 -155.883 247.585 -134.379 247.585 -144.163 GPRESSURE: 42473000 0.0456297 4.84451 -215.202 -164.726 -86.9809 207.086 -100.619 112.925 -327.887 PRESSAVG: 42473000 57.9873 1.59837 -23.7673 1.59837 -46.9705 -16.5537 -23.7673 -16.5537 6.32374 GPRESSAVG: 42473000 57.2886 1.81118 -23.0071 2.00229 -48.2592 -17.9039 -24.3355 -15.4889 6.12987 TIMING: 42473000 CPU: 36655.1, 0.0096881/step Wall: 36655.1, 0.0096881/step, 20.2562 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42473000 1930.0245 10411.0629 6921.3476 85.2024 -81291.1593 665.3361 0.0000 0.0000 24207.2474 -37070.9384 307.6289 -61278.1858 -36887.3898 309.8009 -152.4291 -138.2739 351856.9856 5.7802 5.0531 PRESSURE: 42473500 197.621 191.894 -145.629 191.894 219.36 377.561 -145.629 377.561 -484.692 GPRESSURE: 42473500 133.415 364.726 -258.764 115.291 193.877 391.821 -16.7655 210.509 -357.906 PRESSAVG: 42473500 81.115 -18.176 47.5107 -18.176 -104.066 -27.4228 47.5107 -27.4228 9.9206 GPRESSAVG: 42473500 82.8768 -18.0337 46.3666 -16.7714 -105.822 -24.7445 46.8663 -27.822 11.3837 TIMING: 42473500 CPU: 36659.9, 0.00958932/step Wall: 36659.9, 0.00958932/step, 20.0483 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42473500 1878.7956 10437.9237 6857.3087 90.5092 -81600.5866 800.2422 0.0000 0.0000 24386.2889 -37149.5183 309.9041 -61535.8071 -36962.4019 309.4000 -22.5704 -10.2046 350776.5289 -4.3436 -3.8537 PRESSURE: 42474000 -260.429 123.433 -35.8954 123.433 -239.995 163.068 -35.8954 163.068 -240.603 GPRESSURE: 42474000 -251.791 66.5581 -110.19 62.8293 -325.032 23.0309 -242.398 167.688 -139.57 PRESSAVG: 42474000 56.6056 -3.42308 9.09326 -3.42308 -20.9008 -7.34065 9.09326 -7.34065 23.0087 GPRESSAVG: 42474000 54.9228 -3.91545 8.34082 -3.05929 -20.4069 -9.1709 7.68114 -9.29518 24.1423 TIMING: 42474000 CPU: 36664.7, 0.00962062/step Wall: 36664.7, 0.00962062/step, 20.1124 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42474000 1855.2801 10520.9971 6920.9582 100.9085 -81520.8043 577.9994 0.0000 0.0000 24396.9942 -37147.6668 310.0402 -61544.6610 -36972.3941 309.1548 -247.0088 -238.7976 349191.3860 19.5712 19.5527 PRESSURE: 42474500 -427.519 76.555 -635.91 76.555 -130.541 259.646 -635.91 259.646 419.352 GPRESSURE: 42474500 -305.381 66.5568 -601.261 115.168 -145.913 273.274 -525.677 49.0789 368.915 PRESSAVG: 42474500 9.59513 -41.6948 37.6931 -41.6948 -30.9689 -60.3705 37.6931 -60.3705 -6.12693 GPRESSAVG: 42474500 10.0866 -41.1 37.0576 -44.36 -31.4736 -59.8726 38.6746 -60.7121 -6.98727 TIMING: 42474500 CPU: 36669.5, 0.0095895/step Wall: 36669.5, 0.00958951/step, 20.0461 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42474500 1888.7234 10492.6356 6947.3590 91.0121 -81340.6221 572.3074 0.0000 0.0000 24285.4139 -37063.1708 308.6222 -61348.5847 -36893.8818 309.7947 -46.2361 -27.4599 349530.2063 -9.1669 -9.4581 LDB: ============= START OF LOAD BALANCING ============== 36671.7 LDB: ============== END OF LOAD BALANCING =============== 36671.7 LDB: =============== DONE WITH MIGRATION ================ 36671.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36672.1 LDB: Largest compute 2570 load 0.040895 is 12.4% of average load 0.330480 LDB: Average compute 0.012480 is 3.8% of average load 0.330480 LDB: TIME 36672.1 LOAD: AVG 0.33048 MAX 0.354665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36672.1 LOAD: AVG 0.33048 MAX 0.354665 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36672.1 LOAD: AVG 0.33048 MAX 0.349977 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36672.1 LDB: =============== DONE WITH MIGRATION ================ 36672.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42475000 476.367 -188.666 19.5427 -188.666 -239.803 -195.023 19.5427 -195.023 -362.919 GPRESSURE: 42475000 391.495 -42.728 51.5965 -130.801 -141.711 -262.748 -15.5798 -229.512 -375.772 PRESSAVG: 42475000 -15.8466 -20.5931 8.02854 -20.5931 -21.2292 -1.54294 8.02854 -1.54294 -39.0785 GPRESSAVG: 42475000 -16.4026 -21.1302 8.54423 -19.3627 -20.8066 -2.5935 8.74772 -1.00482 -40.3319 TIMING: 42475000 CPU: 36674.3, 0.00964859/step Wall: 36674.3, 0.00964859/step, 20.1682 hours remaining, 3932.921875 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: 42475000 1860.7065 10555.0755 6976.2347 97.3702 -81416.7744 587.4881 0.0000 0.0000 24381.5855 -36958.3139 309.8444 -61339.8994 -36781.0189 311.2682 -42.1185 -41.9960 349834.6876 -25.3847 -25.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42475000 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: 42475500 -318.07 -106.137 -151.683 -106.137 260.72 -127.837 -151.683 -127.837 159.663 GPRESSURE: 42475500 -236.155 23.3567 -306.228 -344.053 281.072 -72.527 -192.213 -112.305 77.0345 PRESSAVG: 42475500 35.0964 -29.1004 -4.84814 -29.1004 -73.129 28.8071 -4.84814 28.8071 28.0455 GPRESSAVG: 42475500 33.4454 -29.0887 -3.56771 -30.3405 -74.3806 29.7507 -4.84914 29.6807 28.1926 TIMING: 42475500 CPU: 36679.1, 0.00965388/step Wall: 36679.1, 0.00965388/step, 20.1779 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42475500 1898.8129 10499.5194 6954.2965 108.4278 -81095.9363 495.4477 0.0000 0.0000 24268.2127 -36871.2193 308.4036 -61139.4321 -36700.8764 311.1073 34.1043 40.6506 349941.6223 -3.3290 -4.2475 PRESSURE: 42476000 481.042 229.203 2.75111 229.203 533.735 176.351 2.75111 176.351 -103.545 GPRESSURE: 42476000 402.2 277.442 -17.8965 202.269 529.882 300.799 -45.8847 131.763 93.9419 PRESSAVG: 42476000 58.0947 -30.6358 27.1206 -30.6358 -45.3215 11.4143 27.1206 11.4143 -1.91315 GPRESSAVG: 42476000 56.4525 -31.2137 25.0427 -30.1797 -46.3718 13.9484 29.1506 12.1589 -2.30938 TIMING: 42476000 CPU: 36683.9, 0.00962783/step Wall: 36683.9, 0.00962783/step, 20.1222 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42476000 1878.4138 10426.6716 6867.0511 89.3934 -81474.6996 687.8675 0.0000 0.0000 24724.4241 -36800.8781 314.2012 -61525.3022 -36618.2598 311.2210 303.7440 342.0079 350211.1301 3.6200 2.5904 LDB: ============= START OF LOAD BALANCING ============== 36687.1 LDB: ============== END OF LOAD BALANCING =============== 36687.1 LDB: =============== DONE WITH MIGRATION ================ 36687.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36687.5 LDB: Largest compute 232 load 0.044232 is 13.4% of average load 0.328995 LDB: Average compute 0.012453 is 3.8% of average load 0.328995 LDB: TIME 36687.5 LOAD: AVG 0.328995 MAX 0.355185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36687.5 LOAD: AVG 0.328995 MAX 0.355185 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36687.5 LOAD: AVG 0.328995 MAX 0.34786 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36687.5 LDB: =============== DONE WITH MIGRATION ================ 36687.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42476500 361.143 -32.9534 152.53 -32.9534 -207.056 247.101 152.53 247.101 -438.02 GPRESSURE: 42476500 458.69 42.0151 179.321 197.954 -326.143 170.084 184.476 231.416 -327.455 PRESSAVG: 42476500 64.616 -63.7247 29.0394 -63.7247 -73.6344 57.7803 29.0394 57.7803 11.975 GPRESSAVG: 42476500 64.8843 -63.3879 29.8426 -64.3037 -73.8128 56.4646 28.6245 56.4374 12.7928 TIMING: 42476500 CPU: 36688.7, 0.00958844/step Wall: 36688.7, 0.00958844/step, 20.0385 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42476500 1872.9582 10297.4850 6859.9511 94.1569 -80856.8510 315.1110 0.0000 0.0000 24441.1694 -36976.0194 310.6016 -61417.1888 -36794.7584 310.7437 -94.6443 -64.9693 350699.2297 0.9855 1.2881 PRESSURE: 42477000 -291.083 -130.515 -119.309 -130.515 78.9349 -689.349 -119.309 -689.349 204.49 GPRESSURE: 42477000 -95.4075 -225.223 -27.0233 -321.842 119.948 -601.483 -234.82 -610.438 90.8147 PRESSAVG: 42477000 29.8624 -76.7172 23.4275 -76.7172 -51.806 7.76258 23.4275 7.76258 -4.36601 GPRESSAVG: 42477000 30.7251 -75.6093 22.9003 -77.4845 -52.4758 7.33903 24.1576 9.17798 -3.71285 TIMING: 42477000 CPU: 36693.5, 0.00959714/step Wall: 36693.5, 0.00959714/step, 20.0554 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42477000 1898.3995 10468.5152 6928.8432 87.0332 -81610.2797 748.2578 0.0000 0.0000 24388.8883 -37090.3425 309.9372 -61479.2308 -36910.7841 309.5499 -2.5527 38.4517 348076.2055 -8.7699 -8.4878 PRESSURE: 42477500 496.348 -157.769 -116.972 -157.769 163.183 -143.64 -116.972 -143.64 709.699 GPRESSURE: 42477500 468.114 -32.5322 -94.1244 -51.2258 267.703 -75.3421 -294.958 -209.961 699.749 PRESSAVG: 42477500 110.36 -27.1382 2.83806 -27.1382 -85.6196 -35.3279 2.83806 -35.3279 11.9314 GPRESSAVG: 42477500 110.377 -27.2313 4.11906 -28.4042 -86.6706 -34.3178 4.26776 -35.7514 13.5118 TIMING: 42477500 CPU: 36698.3, 0.00955581/step Wall: 36698.3, 0.00955581/step, 19.9677 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42477500 1826.8926 10407.3839 6939.3352 96.1323 -81568.9287 656.0314 0.0000 0.0000 24488.8676 -37154.2857 311.2077 -61643.1533 -36975.9432 310.2031 456.4104 478.5220 347257.5205 12.2239 12.4061 LDB: ============= START OF LOAD BALANCING ============== 36702.4 LDB: ============== END OF LOAD BALANCING =============== 36702.4 LDB: =============== DONE WITH MIGRATION ================ 36702.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36702.8 LDB: Largest compute 2558 load 0.042039 is 12.8% of average load 0.328847 LDB: Average compute 0.012444 is 3.8% of average load 0.328847 LDB: TIME 36702.8 LOAD: AVG 0.328847 MAX 0.351011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36702.8 LOAD: AVG 0.328847 MAX 0.351011 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36702.8 LOAD: AVG 0.328847 MAX 0.347506 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36702.8 LDB: =============== DONE WITH MIGRATION ================ 36702.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42478000 -120.926 154.659 -88.834 154.659 -341.478 262.418 -88.834 262.418 10.1099 GPRESSURE: 42478000 -113.526 113.542 -134.489 110.067 -255.177 272.819 -284.316 321.321 -40.499 PRESSAVG: 42478000 47.7809 -32.3037 23.5198 -32.3037 -40.0182 20.206 23.5198 20.206 14.8659 GPRESSAVG: 42478000 46.6945 -32.891 24.8937 -33.3347 -39.0065 21.4663 23.4678 18.1488 14.9366 TIMING: 42478000 CPU: 36703.1, 0.00961262/step Wall: 36703.1, 0.00961263/step, 20.085 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42478000 1874.6458 10342.5133 6918.1255 89.2043 -81572.3438 659.8326 0.0000 0.0000 24629.7353 -37058.2870 312.9979 -61688.0223 -36880.9212 309.0044 -150.7645 -136.4007 350402.8802 7.5429 7.5415 PRESSURE: 42478500 179.7 109.868 66.0711 109.868 -236.207 224.196 66.0711 224.196 116.449 GPRESSURE: 42478500 129.225 98.6513 147.035 -85.555 -222.196 75.8883 -41.2071 337.968 251.421 PRESSAVG: 42478500 42.0597 -64.2846 -16.123 -64.2846 -34.1073 24.7207 -16.123 24.7207 21.4238 GPRESSAVG: 42478500 43.6111 -64.8605 -16.8403 -62.9404 -32.671 24.5343 -14.3673 25.8053 21.9016 TIMING: 42478500 CPU: 36707.9, 0.00950855/step Wall: 36707.9, 0.00950854/step, 19.8663 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42478500 1812.7158 10332.1036 6957.2282 92.5674 -81418.3315 782.0999 0.0000 0.0000 24230.6110 -37211.0055 307.9258 -61441.6165 -37027.7677 309.8882 19.9808 52.8169 350929.5657 9.7920 10.9472 PRESSURE: 42479000 23.1876 33.8113 124.676 33.8113 -208.831 -300.206 124.676 -300.206 -465.744 GPRESSURE: 42479000 -149.746 -48.6769 -63.6333 -87.5462 3.55077 -305.838 173.911 -155.481 -397.83 PRESSAVG: 42479000 1.11383 -33.2067 55.8861 -33.2067 -42.7378 -28.4472 55.8861 -28.4472 -7.36292 GPRESSAVG: 42479000 1.83738 -34.672 54.5765 -34.5837 -43.805 -27.1036 56.7416 -28.887 -7.21558 TIMING: 42479000 CPU: 36712.7, 0.00955322/step Wall: 36712.7, 0.00955322/step, 19.9583 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42479000 1966.9656 10321.2473 6920.3228 78.2086 -81211.1821 671.0336 0.0000 0.0000 24099.5136 -37153.8906 306.2598 -61253.4042 -36981.3098 308.8517 -217.1291 -181.3418 350474.5492 -16.3290 -16.3944 LDB: ============= START OF LOAD BALANCING ============== 36717.7 LDB: ============== END OF LOAD BALANCING =============== 36717.7 LDB: =============== DONE WITH MIGRATION ================ 36717.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36718.1 LDB: Largest compute 2464 load 0.044417 is 13.5% of average load 0.329315 LDB: Average compute 0.012448 is 3.8% of average load 0.329315 LDB: TIME 36718.1 LOAD: AVG 0.329315 MAX 0.355502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36718.1 LOAD: AVG 0.329315 MAX 0.355502 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36718.1 LOAD: AVG 0.329315 MAX 0.348352 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36718.1 LDB: =============== DONE WITH MIGRATION ================ 36718.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42479500 417.778 283.166 162.617 283.166 191.403 -307.391 162.617 -307.391 282.594 GPRESSURE: 42479500 420.759 268.841 231.777 160.48 155.981 -334.51 148.927 -209.809 351.645 PRESSAVG: 42479500 82.5533 -50.0763 29.1892 -50.0763 -57.6742 -61.9476 29.1892 -61.9476 9.81179 GPRESSAVG: 42479500 81.852 -50.8012 31.7452 -50.2535 -58.484 -62.1789 29.4351 -61.3923 10.2812 TIMING: 42479500 CPU: 36717.5, 0.00962164/step Wall: 36717.5, 0.00962164/step, 20.0999 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42479500 1896.0508 10450.6692 6930.7736 88.6604 -81433.5204 787.4703 0.0000 0.0000 24299.6335 -36980.2626 308.8029 -61279.8961 -36818.2939 309.2130 297.2585 309.4615 350328.1938 11.5636 11.2164 WRITING COORDINATES TO DCD FILE AT STEP 42480000 WRITING COORDINATES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42480000 340.823 -180.546 -213.505 -180.546 -344.736 595.044 -213.505 595.044 -185.094 GPRESSURE: 42480000 318.807 -200.716 -293.264 -273.681 -380.34 483.128 -112.977 368.636 -84.1989 PRESSAVG: 42480000 29.1939 -68.6452 29.3176 -68.6452 -47.32 -10.4201 29.3176 -10.4201 -8.97544 GPRESSAVG: 42480000 27.3676 -67.5538 28.219 -69.7493 -46.0696 -9.98388 30.545 -9.98968 -8.7975 TIMING: 42480000 CPU: 36722.3, 0.00960892/step Wall: 36722.3, 0.00960892/step, 20.072 hours remaining, 3932.921875 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: 42480000 1843.0665 10321.5485 6944.8983 95.6609 -81191.1196 502.2327 0.0000 0.0000 24570.0580 -36913.6547 312.2395 -61483.7127 -36723.4826 310.4271 -63.0023 -48.5773 351546.9359 -9.0338 -9.1665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42480000 WRITING VELOCITIES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42480500 -207.932 -70.4088 63.3439 -70.4088 -313.396 218.818 63.3439 218.818 -442.35 GPRESSURE: 42480500 -179.273 -167.742 -6.13188 -42.4627 -198.386 331.669 -2.61 50.8944 -547.415 PRESSAVG: 42480500 -30.8532 -116.161 -6.90515 -116.161 -5.30864 24.099 -6.90515 24.099 -8.44351 GPRESSAVG: 42480500 -30.793 -114.811 -5.25524 -115.032 -6.17949 26.3949 -8.22907 23.1585 -8.48833 TIMING: 42480500 CPU: 36727.1, 0.00965301/step Wall: 36727.1, 0.00965301/step, 20.1627 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42480500 1970.9235 10461.5056 6964.3348 85.3397 -81495.3468 860.3015 0.0000 0.0000 24445.1497 -36707.7921 310.6521 -61152.9418 -36537.6490 310.5760 -321.2259 -308.3580 352056.9121 -14.8684 -15.1536 LDB: ============= START OF LOAD BALANCING ============== 36733.1 LDB: ============== END OF LOAD BALANCING =============== 36733.1 LDB: =============== DONE WITH MIGRATION ================ 36733.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36733.5 LDB: Largest compute 2465 load 0.043195 is 13.1% of average load 0.329094 LDB: Average compute 0.012442 is 3.8% of average load 0.329094 LDB: TIME 36733.5 LOAD: AVG 0.329094 MAX 0.351932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36733.5 LOAD: AVG 0.329094 MAX 0.351932 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36733.5 LOAD: AVG 0.329094 MAX 0.348529 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36733.5 LDB: =============== DONE WITH MIGRATION ================ 36733.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42481000 98.646 -235.276 210.833 -235.276 196.177 -183.772 210.833 -183.772 -317.42 GPRESSURE: 42481000 135.719 -396.384 247.494 -25.1822 216.167 -91.593 380.093 -201.068 -331.762 PRESSAVG: 42481000 11.8109 -35.4075 2.34181 -35.4075 -15.5412 -28.8387 2.34181 -28.8387 25.5037 GPRESSAVG: 42481000 12.1419 -36.2192 1.99234 -34.0432 -16.5479 -31.5488 0.997622 -26.534 23.4166 TIMING: 42481000 CPU: 36731.9, 0.00957755/step Wall: 36731.9, 0.00957756/step, 20.0038 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42481000 1928.5149 10487.5330 6942.2335 84.2568 -81346.2084 536.4849 0.0000 0.0000 24350.0446 -37017.1407 309.4435 -61367.1853 -36840.7779 310.5061 -7.5323 6.7082 350998.1709 7.2578 6.3369 PRESSURE: 42481500 -449.685 -186.426 -172.95 -186.426 -102.505 225.457 -172.95 225.457 -150.05 GPRESSURE: 42481500 -323.08 -222.415 -220.926 -193.506 -120.182 204.832 -16.9872 129.903 -216.07 PRESSAVG: 42481500 -41.9133 -52.5536 -11.1058 -52.5536 59.7096 -24.4083 -11.1058 -24.4083 13.3917 GPRESSAVG: 42481500 -42.0459 -54.122 -10.0637 -53.1652 57.6051 -25.658 -9.16361 -28.0483 13.036 TIMING: 42481500 CPU: 36736.6, 0.00949353/step Wall: 36736.6, 0.00949353/step, 19.827 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42481500 1838.2150 10395.0714 6916.5946 82.1253 -81027.4120 586.2536 0.0000 0.0000 24541.2118 -36667.9403 311.8729 -61209.1521 -36473.7945 310.6826 -234.0802 -219.7772 352355.6644 10.3960 9.5317 PRESSURE: 42482000 -484.276 16.7279 -195.666 16.7279 -285.478 -269.269 -195.666 -269.269 -345.871 GPRESSURE: 42482000 -441.025 -44.2324 -334.285 8.45605 -395.09 -194.702 -29.0623 -248.941 -228.488 PRESSAVG: 42482000 21.1101 -55.1792 2.21198 -55.1792 48.9101 2.58159 2.21198 2.58159 21.2172 GPRESSAVG: 42482000 19.8534 -53.5366 1.20981 -54.5342 50.0359 2.54799 2.55387 2.36116 20.5297 TIMING: 42482000 CPU: 36741.4, 0.00955605/step Wall: 36741.4, 0.00955605/step, 19.9562 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42482000 1972.3520 10411.7876 6950.8109 85.5319 -80915.8385 457.9573 0.0000 0.0000 24433.8268 -36603.5719 310.5083 -61037.3987 -36432.4427 312.0984 -371.8753 -354.8680 351376.6605 30.4125 30.1397 PRESSURE: 42482500 55.4869 -122.494 173.367 -122.494 272.434 131.999 173.367 131.999 427.682 GPRESSURE: 42482500 14.1505 3.30348 198.035 49.5815 362.15 -11.3171 129.372 46.2102 496.64 PRESSAVG: 42482500 26.0935 -28.7199 65.2709 -28.7199 -33.3518 -13.2712 65.2709 -13.2712 7.03744 GPRESSAVG: 42482500 25.7254 -28.4305 65.3586 -25.7795 -32.5347 -15.3334 64.7956 -13.499 7.37545 TIMING: 42482500 CPU: 36746.2, 0.00954098/step Wall: 36746.2, 0.00954098/step, 19.9234 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42482500 1919.6108 10492.3942 6984.3678 85.8323 -81343.4485 766.5692 0.0000 0.0000 24380.7363 -36713.9378 309.8336 -61094.6741 -36532.1560 311.7115 251.8678 290.9801 349679.9718 -0.0736 0.1887 LDB: ============= START OF LOAD BALANCING ============== 36748.4 LDB: ============== END OF LOAD BALANCING =============== 36748.4 LDB: =============== DONE WITH MIGRATION ================ 36748.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36748.8 LDB: Largest compute 95 load 0.043082 is 13.1% of average load 0.328773 LDB: Average compute 0.012470 is 3.8% of average load 0.328773 LDB: TIME 36748.8 LOAD: AVG 0.328773 MAX 0.350502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36748.8 LOAD: AVG 0.328773 MAX 0.350502 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36748.8 LOAD: AVG 0.328773 MAX 0.348001 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36748.8 LDB: =============== DONE WITH MIGRATION ================ 36748.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42483000 570.835 -70.6313 20.2313 -70.6313 33.1413 374.702 20.2313 374.702 94.5399 GPRESSURE: 42483000 461.435 -71.0671 -89.2396 -68.0917 272.761 262.019 67.5466 254.949 38.7774 PRESSAVG: 42483000 14.203 -29.4203 3.52699 -29.4203 -2.70142 59.1052 3.52699 59.1052 -4.08812 GPRESSAVG: 42483000 14.8813 -28.4556 4.02968 -29.4505 -2.52422 58.8033 3.00997 60.7533 -3.41061 TIMING: 42483000 CPU: 36751, 0.0095699/step Wall: 36751, 0.0095699/step, 19.9825 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42483000 1907.2443 10431.0518 6968.2158 90.8555 -81179.3202 676.7396 0.0000 0.0000 24529.8065 -36575.4067 311.7280 -61105.2132 -36411.3446 312.3178 232.8386 257.6581 350230.2889 2.4711 2.9822 PRESSURE: 42483500 758.498 -313.14 34.5324 -313.14 -122.146 25.2549 34.5324 25.2549 -13.5675 GPRESSURE: 42483500 719.915 -198.047 88.1854 -212.561 -93.4617 73.5189 96.503 114.019 18.7769 PRESSAVG: 42483500 -30.3902 -4.69278 12.9071 -4.69278 62.3884 -47.0839 12.9071 -47.0839 4.05043 GPRESSAVG: 42483500 -32.462 -3.5429 12.0575 -4.95803 62.3576 -46.7627 14.6867 -46.7346 2.44893 TIMING: 42483500 CPU: 36755.8, 0.00959772/step Wall: 36755.8, 0.00959772/step, 20.0392 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42483500 1968.6021 10321.9696 6955.3391 89.9286 -81623.1902 796.5960 0.0000 0.0000 24740.1881 -36750.5667 314.4015 -61490.7548 -36572.3813 312.3103 207.5951 215.0767 349839.1654 12.0162 10.7815 PRESSURE: 42484000 156.64 108.603 -113.215 108.603 93.6692 390.069 -113.215 390.069 -4.24562 GPRESSURE: 42484000 212.246 133.338 33.7863 133.503 51.9086 388.801 -142.706 117.019 28.8339 PRESSAVG: 42484000 -75.0286 -22.6923 85.2715 -22.6923 27.7907 -2.1734 85.2715 -2.1734 5.96694 GPRESSAVG: 42484000 -74.1957 -22.7329 84.6613 -22.0836 27.4617 -1.56184 84.2676 -2.34613 5.10256 TIMING: 42484000 CPU: 36760.6, 0.00957833/step Wall: 36760.6, 0.00957833/step, 19.9974 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42484000 1926.9512 10382.6679 6886.8474 106.6662 -81261.3450 699.5692 0.0000 0.0000 24196.1590 -37062.4841 307.4879 -61258.6431 -36889.0212 309.8018 82.0214 97.6630 351526.7809 -13.7570 -13.8771 LDB: ============= START OF LOAD BALANCING ============== 36763.7 LDB: ============== END OF LOAD BALANCING =============== 36763.7 LDB: =============== DONE WITH MIGRATION ================ 36763.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36764.1 LDB: Largest compute 2558 load 0.043462 is 13.2% of average load 0.330216 LDB: Average compute 0.012462 is 3.8% of average load 0.330216 LDB: TIME 36764.1 LOAD: AVG 0.330216 MAX 0.351628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36764.1 LOAD: AVG 0.330216 MAX 0.351628 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36764.1 LOAD: AVG 0.330216 MAX 0.349331 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36764.1 LDB: =============== DONE WITH MIGRATION ================ 36764.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42484500 15.4055 -244.795 -177.839 -244.795 -29.8663 34.31 -177.839 34.31 427.483 GPRESSURE: 42484500 91.4637 -174.037 -122.574 -70.9144 -107.113 19.6482 -179.226 96.6201 529.523 PRESSAVG: 42484500 -27.0524 3.61038 22.51 3.61038 22.1462 3.93574 22.51 3.93574 24.8068 GPRESSAVG: 42484500 -26.6706 3.57308 24.7657 4.28231 21.3231 3.22555 23.9115 3.62135 23.7885 TIMING: 42484500 CPU: 36765.4, 0.00964861/step Wall: 36765.4, 0.00964861/step, 20.1428 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42484500 1893.4543 10342.7610 6955.5000 94.7147 -81374.5499 698.3270 0.0000 0.0000 24413.5532 -36976.2397 310.2506 -61389.7929 -36794.6181 310.5174 137.6740 171.2911 349998.1386 6.6335 6.1470 PRESSURE: 42485000 211.093 -274.819 -23.3642 -274.819 -239.188 -1.57314 -23.3642 -1.57314 71.2987 GPRESSURE: 42485000 107.982 -199.488 12.625 -308.817 -63.883 38.3889 -4.87754 8.8102 18.2781 PRESSAVG: 42485000 18.5569 8.46648 67.3655 8.46648 -40.4152 17.5376 67.3655 17.5376 2.5632 GPRESSAVG: 42485000 16.6179 9.15955 65.9731 7.07926 -41.0418 18.3219 67.8874 18.0452 3.40606 TIMING: 42485000 CPU: 36770.2, 0.00960398/step Wall: 36770.2, 0.00960398/step, 20.0483 hours remaining, 3932.921875 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: 42485000 1914.6638 10483.8045 6966.0877 85.4333 -81301.5565 667.4240 0.0000 0.0000 24472.5338 -36711.6094 311.0001 -61184.1432 -36538.9798 310.3267 14.4010 20.7923 351144.3067 -6.4317 -7.0060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42485000 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: 42485500 -231.883 352.1 -415.39 352.1 -286.017 -189.026 -415.39 -189.026 -399.493 GPRESSURE: 42485500 -126.862 268.352 -323.535 270.404 -283.478 -270.557 -326.864 -141.465 -477.716 PRESSAVG: 42485500 -10.813 -5.99152 -26.6166 -5.99152 23.312 -20.3428 -26.6166 -20.3428 3.13284 GPRESSAVG: 42485500 -11.4964 -4.31257 -26.6186 -3.7371 24.642 -19.7448 -24.7147 -21.559 2.41647 TIMING: 42485500 CPU: 36775, 0.00964318/step Wall: 36775, 0.00964318/step, 20.1288 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42485500 1885.8322 10456.9157 6971.0777 90.9171 -80967.3441 356.3146 0.0000 0.0000 24347.0629 -36859.2239 309.4056 -61206.2868 -36668.8762 311.2210 -305.7977 -296.0188 350738.5421 5.2106 5.1874 LDB: ============= START OF LOAD BALANCING ============== 36779.1 LDB: ============== END OF LOAD BALANCING =============== 36779.1 LDB: =============== DONE WITH MIGRATION ================ 36779.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36779.5 LDB: Largest compute 2464 load 0.042097 is 12.8% of average load 0.329623 LDB: Average compute 0.012457 is 3.8% of average load 0.329623 LDB: TIME 36779.5 LOAD: AVG 0.329623 MAX 0.358078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36779.5 LOAD: AVG 0.329623 MAX 0.358078 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36779.5 LOAD: AVG 0.329623 MAX 0.348729 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36779.5 LDB: =============== DONE WITH MIGRATION ================ 36779.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42486000 115.953 -85.0663 291.85 -85.0663 -3.14784 -24.0599 291.85 -24.0599 68.6836 GPRESSURE: 42486000 172.923 -321.989 367.907 -122.878 13.4893 -69.1127 216.001 -54.3704 55.6484 PRESSAVG: 42486000 -11.0605 -78.4161 40.0439 -78.4161 14.8619 -37.3571 40.0439 -37.3571 12.7168 GPRESSAVG: 42486000 -13.2294 -76.9093 41.4744 -79.006 14.7411 -37.6292 38.763 -36.7595 14.5871 TIMING: 42486000 CPU: 36779.8, 0.0096061/step Wall: 36779.8, 0.0096061/step, 20.0501 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42486000 1944.9197 10433.5051 6964.0993 90.6694 -81393.8167 699.6696 0.0000 0.0000 24423.8499 -36837.1038 310.3815 -61260.9537 -36663.6733 310.9369 60.4964 80.6869 349422.4391 5.5061 5.3663 PRESSURE: 42486500 -162.748 -99.6223 -145.465 -99.6223 -154.918 77.3865 -145.465 77.3865 -271.704 GPRESSURE: 42486500 -197.193 -12.9818 -123.543 -48.5469 -146.426 154.903 -256.532 19.461 -207.22 PRESSAVG: 42486500 -39.6501 -22.4443 -7.17392 -22.4443 -28.2424 -28.8234 -7.17392 -28.8234 20.141 GPRESSAVG: 42486500 -39.3476 -22.3821 -9.33316 -20.213 -28.3061 -28.9658 -7.6119 -27.7767 18.7848 TIMING: 42486500 CPU: 36784.6, 0.00950873/step Wall: 36784.6, 0.00950873/step, 19.8455 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42486500 1898.5661 10350.0816 6923.0833 84.2529 -81327.7083 492.6624 0.0000 0.0000 24289.2860 -37289.7759 308.6714 -61579.0620 -37107.5559 309.8054 -196.4564 -183.6130 349683.7487 -15.9172 -16.2896 PRESSURE: 42487000 -304.42 -52.136 34.8765 -52.136 -93.8387 174.339 34.8765 174.339 445.963 GPRESSURE: 42487000 -264.984 -49.8309 -34.1868 91.1364 -52.0712 223.693 -13.093 8.08832 405.069 PRESSAVG: 42487000 0.278478 -50.7415 11.8084 -50.7415 52.7737 -9.87155 11.8084 -9.87155 -28.9829 GPRESSAVG: 42487000 0.158989 -51.5066 11.2854 -51.0746 52.9932 -12.1992 13.9416 -9.19314 -27.6961 TIMING: 42487000 CPU: 36789.4, 0.00959514/step Wall: 36789.4, 0.00959514/step, 20.0245 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42487000 1831.0835 10495.3252 7006.8389 88.6271 -81139.0298 291.0987 0.0000 0.0000 24511.6360 -36914.4203 311.4971 -61426.0563 -36728.8594 309.7688 15.9014 29.3381 349507.5149 8.0231 8.4854 LDB: ============= START OF LOAD BALANCING ============== 36794.4 LDB: ============== END OF LOAD BALANCING =============== 36794.4 LDB: =============== DONE WITH MIGRATION ================ 36794.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36794.8 LDB: Largest compute 2464 load 0.044043 is 13.4% of average load 0.328859 LDB: Average compute 0.012471 is 3.8% of average load 0.328859 LDB: TIME 36794.8 LOAD: AVG 0.328859 MAX 0.348479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36794.8 LOAD: AVG 0.328859 MAX 0.348479 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36794.8 LOAD: AVG 0.328859 MAX 0.348402 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36794.8 LDB: =============== DONE WITH MIGRATION ================ 36794.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42487500 -267.868 111.403 -145.218 111.403 -683.678 171.176 -145.218 171.176 54.6063 GPRESSURE: 42487500 -136.343 242.402 -94.0813 198.761 -606.179 140.561 107.061 65.5279 -128.298 PRESSAVG: 42487500 38.0388 -21.1748 9.76582 -21.1748 -2.30161 -5.7688 9.76582 -5.7688 3.75601 GPRESSAVG: 42487500 38.038 -21.5699 10.0332 -22.3879 -3.03246 -5.7824 10.824 -8.13362 3.34173 TIMING: 42487500 CPU: 36794.1, 0.00956895/step Wall: 36794.1, 0.00956896/step, 19.9686 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42487500 1877.3137 10552.1584 6995.5925 93.6102 -81271.2188 490.0213 0.0000 0.0000 24264.2211 -36998.3016 308.3529 -61262.5227 -36824.4655 310.3145 -298.9799 -290.2734 350306.4059 13.1644 12.7824 PRESSURE: 42488000 75.9715 362.709 165.375 362.709 -192.898 95.1337 165.375 95.1337 -227.338 GPRESSURE: 42488000 -8.27247 355.256 115.178 517.492 -207.103 110.719 248.57 173.736 -104.526 PRESSAVG: 42488000 3.19256 -39.1332 18.2056 -39.1332 17.9461 19.6667 18.2056 19.6667 16.7252 GPRESSAVG: 42488000 4.14035 -38.781 19.7771 -39.2913 17.5776 19.0624 16.0464 21.0201 17.1626 TIMING: 42488000 CPU: 36798.9, 0.00957754/step Wall: 36798.9, 0.00957754/step, 19.9851 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42488000 1953.5086 10317.1051 6984.8681 105.7818 -81212.2214 534.4541 0.0000 0.0000 24573.4175 -36743.0862 312.2822 -61316.5037 -36558.1813 310.7490 -114.7550 -106.6338 350487.3628 12.6213 12.9602 PRESSURE: 42488500 -117.094 98.8374 270.415 98.8374 -346.79 42.3058 270.415 42.3058 145.875 GPRESSURE: 42488500 -71.8978 176.323 16.8582 173.755 -273.316 -45.7378 218.328 76.3372 55.5338 PRESSAVG: 42488500 54.9568 4.67032 10.3694 4.67032 -59.5551 23.1445 10.3694 23.1445 20.3861 GPRESSAVG: 42488500 55.0781 3.64701 9.88813 4.70376 -59.9994 22.4063 10.2567 21.1697 19.9415 TIMING: 42488500 CPU: 36803.7, 0.00962394/step Wall: 36803.7, 0.00962394/step, 20.0806 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42488500 1961.5334 10391.5477 6977.9581 87.9002 -81785.1768 891.8313 0.0000 0.0000 24456.8800 -37017.5262 310.8012 -61474.4061 -36852.1864 310.2094 -106.0031 -96.5600 349623.1363 5.2626 5.0067 LDB: ============= START OF LOAD BALANCING ============== 36809.8 LDB: ============== END OF LOAD BALANCING =============== 36809.8 LDB: =============== DONE WITH MIGRATION ================ 36809.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36810.2 LDB: Largest compute 2463 load 0.046264 is 14.0% of average load 0.331444 LDB: Average compute 0.012491 is 3.8% of average load 0.331444 LDB: TIME 36810.2 LOAD: AVG 0.331444 MAX 0.360152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36810.2 LOAD: AVG 0.331444 MAX 0.360152 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36810.2 LOAD: AVG 0.331444 MAX 0.350406 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36810.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36810.2 PRESSURE: 42489000 -4.85823 57.9132 92.9099 57.9132 -139.185 -31.0848 92.9099 -31.0848 -534.491 GPRESSURE: 42489000 29.3086 -21.3571 153.769 85.7659 -145.196 -18.0068 -61.6453 -88.9497 -443.662 PRESSAVG: 42489000 53.9437 -1.06075 -0.29266 -1.06075 -42.7377 -79.0732 -0.29266 -79.0732 -11.0096 GPRESSAVG: 42489000 55.2632 -1.56532 1.17357 1.7616 -44.3605 -76.6046 1.68997 -77.0527 -11.632 TIMING: 42489000 CPU: 36808.6, 0.00966233/step Wall: 36808.6, 0.00966233/step, 20.1594 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42489000 1890.2445 10507.1966 6956.1100 102.8481 -81425.3181 512.2141 0.0000 0.0000 24455.0244 -37001.6804 310.7776 -61456.7048 -36825.8037 310.5968 -226.1782 -186.5165 350187.4880 0.0655 -0.2431 PRESSURE: 42489500 -536.779 -130.747 -396.922 -130.747 288.97 -9.99569 -396.922 -9.99569 83.5724 GPRESSURE: 42489500 -379.492 -151.317 -330.581 29.5998 138.733 71.7889 -201.516 -246.445 133.533 PRESSAVG: 42489500 14.3506 -32.0228 -23.4339 -32.0228 -32.103 10.5079 -23.4339 10.5079 -10.9929 GPRESSAVG: 42489500 14.0596 -31.3738 -22.9133 -31.8882 -31.0536 9.9262 -22.3207 12.6557 -13.8015 TIMING: 42489500 CPU: 36813.4, 0.0096841/step Wall: 36813.4, 0.0096841/step, 20.2035 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42489500 1890.4117 10420.6108 6920.2609 83.1534 -81631.1042 614.2286 0.0000 0.0000 24516.5957 -37185.8432 311.5601 -61702.4389 -37013.0711 310.0328 -54.7453 -35.7422 349663.6744 -9.5818 -10.2652 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 430.051 36.8624 -282.364 36.8624 -197.671 -94.9234 -282.364 -94.9234 163.31 GPRESSURE: 42490000 388.428 -197.222 -222.649 132.978 -93.1778 8.07921 -333.348 -84.512 188.585 PRESSAVG: 42490000 60.6731 14.9009 -43.9906 14.9009 -51.7122 59.4509 -43.9906 59.4509 -19.4501 GPRESSAVG: 42490000 61.4152 17.2315 -44.5429 13.8258 -50.3111 60.1025 -42.9136 58.3117 -19.073 TIMING: 42490000 CPU: 36818.3, 0.0096854/step Wall: 36818.3, 0.0096854/step, 20.2048 hours remaining, 3932.921875 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: 42490000 1827.3460 10356.2630 6944.1339 88.9077 -81336.8987 557.9521 0.0000 0.0000 24395.4924 -37166.8035 310.0211 -61562.2959 -36994.1875 309.2297 131.8965 161.2784 350254.9357 -3.4964 -2.6563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42490000 PRESSURE: 42490500 570.108 21.0294 -275.885 21.0294 292.692 418.312 -275.885 418.312 178.407 GPRESSURE: 42490500 616.658 -37.9706 -155.964 113.043 311.83 333.184 -289.947 427.725 232.742 PRESSAVG: 42490500 53.0045 -74.5235 -50.276 -74.5235 -4.1679 26.1245 -50.276 26.1245 -14.6737 GPRESSAVG: 42490500 53.7673 -75.6096 -49.202 -74.9981 -3.77298 29.2159 -51.4741 26.4142 -14.0015 TIMING: 42490500 CPU: 36823.1, 0.00972915/step Wall: 36823.1, 0.00972915/step, 20.2947 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42490500 1894.7022 10420.0752 6869.9536 95.4192 -81354.6919 542.0895 0.0000 0.0000 24459.7965 -37072.6557 310.8383 -61532.4522 -36900.2640 309.9174 347.0691 387.0766 349320.8549 11.3876 11.9976 LDB: ============= START OF LOAD BALANCING ============== 36825.3 LDB: ============== END OF LOAD BALANCING =============== 36825.3 LDB: =============== DONE WITH MIGRATION ================ 36825.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36825.7 LDB: Largest compute 2558 load 0.046471 is 14.1% of average load 0.329512 LDB: Average compute 0.012484 is 3.8% of average load 0.329512 LDB: TIME 36825.7 LOAD: AVG 0.329512 MAX 0.355676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36825.7 LOAD: AVG 0.329512 MAX 0.355676 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36825.7 LOAD: AVG 0.329512 MAX 0.348199 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36825.7 LDB: =============== DONE WITH MIGRATION ================ 36825.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42491000 -275.231 -385.987 328.152 -385.987 -804.349 166.25 328.152 166.25 -123.847 GPRESSURE: 42491000 -355.93 -466.202 442.616 -388.666 -521.472 216.566 284.493 79.3453 -166.441 PRESSAVG: 42491000 41.764 -70.2437 16.8254 -70.2437 -51.8054 -32.8283 16.8254 -32.8283 -18.3564 GPRESSAVG: 42491000 41.8814 -68.5883 16.7499 -70.5036 -53.5616 -32.8764 17.2741 -32.2209 -19.1652 TIMING: 42491000 CPU: 36828, 0.00967341/step Wall: 36828, 0.00967341/step, 20.1771 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42491000 1898.4371 10454.5354 6911.4931 92.2198 -81315.1488 515.3427 0.0000 0.0000 24430.6877 -37012.4330 310.4684 -61443.1207 -36829.5470 311.2527 -401.1424 -347.9478 350743.4319 -9.4659 -10.2818 PRESSURE: 42491500 -207.788 1.29092 267.942 1.29092 -108.566 85.0309 267.942 85.0309 -7.58402 GPRESSURE: 42491500 -113.186 106.619 92.6051 -6.57468 -179.715 65.8957 332.617 0.650944 54.7724 PRESSAVG: 42491500 59.8966 -21.7846 -27.8478 -21.7846 -24.066 -25.0648 -27.8478 -25.0648 -0.977126 GPRESSAVG: 42491500 60.4738 -23.4329 -28.9641 -21.8861 -23.1318 -25.4446 -28.9325 -24.8004 -0.822541 TIMING: 42491500 CPU: 36832.8, 0.00966568/step Wall: 36832.8, 0.00966568/step, 20.1597 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42491500 1924.3423 10531.9926 6914.9418 90.7722 -81252.7006 472.9146 0.0000 0.0000 24405.7868 -36911.9503 310.1519 -61317.7370 -36727.7649 311.0614 -107.9793 -79.3762 352017.2272 11.6178 12.1732 PRESSURE: 42492000 -417.609 -160.743 -50.2395 -160.743 -207.581 76.5401 -50.2395 76.5401 166.692 GPRESSURE: 42492000 -362.274 -227.698 -80.5635 -304.463 -238.355 -25.3122 -14.3266 44.1076 188.95 PRESSAVG: 42492000 36.6052 -77.6607 -19.8848 -77.6607 -44.9672 29.3455 -19.8848 29.3455 -0.232281 GPRESSAVG: 42492000 37.1544 -77.8508 -18.0485 -77.7705 -44.2217 27.5854 -19.9775 28.0683 -0.813742 TIMING: 42492000 CPU: 36837.7, 0.0097157/step Wall: 36837.7, 0.0097157/step, 20.2626 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42492000 1889.1221 10524.1832 6899.6899 104.0294 -81652.3444 775.4194 0.0000 0.0000 24629.5790 -36830.3214 312.9959 -61459.9005 -36642.2057 311.7440 -152.8325 -137.2264 350272.3004 -2.8648 -2.6270 LDB: ============= START OF LOAD BALANCING ============== 36840.8 LDB: ============== END OF LOAD BALANCING =============== 36840.8 LDB: =============== DONE WITH MIGRATION ================ 36840.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36841.2 LDB: Largest compute 2558 load 0.042399 is 12.9% of average load 0.329510 LDB: Average compute 0.012442 is 3.8% of average load 0.329510 LDB: TIME 36841.2 LOAD: AVG 0.32951 MAX 0.360725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36841.2 LOAD: AVG 0.32951 MAX 0.360725 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36841.2 LOAD: AVG 0.32951 MAX 0.347862 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36841.2 LDB: =============== DONE WITH MIGRATION ================ 36841.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42492500 -723.659 -519.298 29.2994 -519.298 31.3018 3.98428 29.2994 3.98428 -527.792 GPRESSURE: 42492500 -590.156 -434.135 72.572 -582.08 -59.0511 -23.6522 162.171 -177.799 -474.165 PRESSAVG: 42492500 -26.7882 -67.0976 35.8668 -67.0976 32.9003 -16.3387 35.8668 -16.3387 5.98256 GPRESSAVG: 42492500 -26.9511 -66.9691 35.952 -66.8596 33.4716 -16.9623 38.1728 -14.8008 6.02908 TIMING: 42492500 CPU: 36842.5, 0.00970576/step Wall: 36842.5, 0.00970576/step, 20.2406 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42492500 1902.5978 10467.5305 6900.0254 86.0620 -81356.4377 529.5206 0.0000 0.0000 24620.6262 -36850.0752 312.8821 -61470.7014 -36668.4176 310.3346 -406.7165 -374.4575 350886.9031 4.0316 4.1832 PRESSURE: 42493000 456.056 95.4724 20.2877 95.4724 296.661 -239.71 20.2877 -239.71 388.157 GPRESSURE: 42493000 362.129 131.691 -90.8707 131.789 413.611 -253.12 -5.37695 -57.6714 401.895 PRESSAVG: 42493000 54.0022 -80.419 -6.48354 -80.419 1.72937 65.2818 -6.48354 65.2818 -15.6571 GPRESSAVG: 42493000 54.3483 -79.4562 -8.815 -81.858 1.48536 63.9957 -7.03179 66.9868 -16.3899 TIMING: 42493000 CPU: 36847.3, 0.00965099/step Wall: 36847.3, 0.00965099/step, 20.125 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42493000 1918.7264 10382.9347 6906.2608 81.2297 -81360.4213 759.8474 0.0000 0.0000 24453.4869 -36857.9354 310.7581 -61311.4223 -36685.5310 311.3420 380.2914 392.5450 350525.5857 13.3582 13.1479 PRESSURE: 42493500 558.886 -22.328 -74.6158 -22.328 -305.638 341.857 -74.6158 341.857 660.123 GPRESSURE: 42493500 262.586 143.238 -1.42838 -111.555 -43.0551 360.547 57.2757 345.294 771.65 PRESSAVG: 42493500 -10.6685 -81.921 1.69156 -81.921 -16.2127 43.0594 1.69156 43.0594 -3.29507 GPRESSAVG: 42493500 -11.0196 -83.3163 0.76228 -81.3915 -16.7147 43.0406 1.5623 42.5093 -4.4562 TIMING: 42493500 CPU: 36852.1, 0.00957524/step Wall: 36852.1, 0.00957524/step, 19.9657 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42493500 1857.8413 10353.5282 6898.9035 89.2421 -81541.0589 832.1924 0.0000 0.0000 24414.0107 -37095.3406 310.2564 -61509.3513 -36918.7495 309.8072 304.4569 330.3936 350209.3664 -10.0588 -10.7302 LDB: ============= START OF LOAD BALANCING ============== 36856.2 LDB: ============== END OF LOAD BALANCING =============== 36856.2 LDB: =============== DONE WITH MIGRATION ================ 36856.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36856.6 LDB: Largest compute 77 load 0.043239 is 13.1% of average load 0.328816 LDB: Average compute 0.012439 is 3.8% of average load 0.328816 LDB: TIME 36856.6 LOAD: AVG 0.328816 MAX 0.355242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36856.6 LOAD: AVG 0.328816 MAX 0.355242 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36856.6 LOAD: AVG 0.328816 MAX 0.348155 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36856.6 LDB: =============== DONE WITH MIGRATION ================ 36856.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42494000 -458.899 -113.024 -466.987 -113.024 262.244 103.736 -466.987 103.736 311.843 GPRESSURE: 42494000 -267.829 128.212 -479.7 -38.5715 217.447 115.047 -387.285 194.247 198.532 PRESSAVG: 42494000 0.936124 -43.9391 16.5885 -43.9391 -30.9934 -26.3998 16.5885 -26.3998 6.35304 GPRESSAVG: 42494000 1.98541 -42.0877 18.803 -43.749 -30.8008 -26.2314 15.6231 -28.3455 4.50041 TIMING: 42494000 CPU: 36856.9, 0.00958829/step Wall: 36856.9, 0.0095883/step, 19.9916 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42494000 1932.5147 10460.0439 6893.3281 81.9099 -81440.3656 621.2265 0.0000 0.0000 24310.1197 -37141.2228 308.9362 -61451.3424 -36961.4821 310.0518 38.3959 49.3836 351006.9037 -7.9014 -8.1050 PRESSURE: 42494500 -4.53732 107.99 19.0566 107.99 134.154 -1.62523 19.0566 -1.62523 -62.7201 GPRESSURE: 42494500 -44.0464 85.6797 12.2158 136.682 168.929 110.919 -117.179 -172.056 24.0217 PRESSAVG: 42494500 -76.4146 -36.3617 61.5713 -36.3617 16.7567 -67.0667 61.5713 -67.0667 16.2091 GPRESSAVG: 42494500 -77.9157 -37.8423 59.7848 -36.4823 18.2041 -67.6948 63.3441 -66.6349 17.4517 TIMING: 42494500 CPU: 36861.7, 0.00959138/step Wall: 36861.7, 0.00959138/step, 19.9967 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42494500 1877.4474 10472.3143 6961.8639 101.9473 -81715.6174 657.9032 0.0000 0.0000 24401.9103 -37242.2310 310.1027 -61644.1413 -37064.8215 309.5219 22.2988 49.6347 351048.2169 -14.4829 -14.0867 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 184.036 -401.625 -239.047 -401.625 269.267 -151.224 -239.047 -151.224 102.047 GPRESSURE: 42495000 230.469 -247.193 -221.363 -419.379 292.959 -200.474 -331.808 -125.991 93.876 PRESSAVG: 42495000 33.3895 -96.1273 -6.07429 -96.1273 -7.59317 -28.5903 -6.07429 -28.5903 -12.6403 GPRESSAVG: 42495000 33.6682 -93.7092 -4.44597 -95.2824 -8.81668 -27.8624 -6.70066 -28.0624 -12.9256 TIMING: 42495000 CPU: 36866.5, 0.00957828/step Wall: 36866.5, 0.00957828/step, 19.9681 hours remaining, 3932.921875 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: 42495000 1904.6035 10464.0634 6954.0591 82.4856 -81560.2338 578.0679 0.0000 0.0000 24485.9826 -37090.9715 311.1711 -61576.9542 -36908.4277 310.6104 185.1168 205.7678 349162.3939 4.3854 3.9753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42495000 LDB: ============= START OF LOAD BALANCING ============== 36871.6 LDB: ============== END OF LOAD BALANCING =============== 36871.6 LDB: =============== DONE WITH MIGRATION ================ 36871.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36871.9 LDB: Largest compute 2558 load 0.045202 is 13.7% of average load 0.330368 LDB: Average compute 0.012472 is 3.8% of average load 0.330368 LDB: TIME 36871.9 LOAD: AVG 0.330368 MAX 0.359025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36871.9 LOAD: AVG 0.330368 MAX 0.359025 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36872 LOAD: AVG 0.330368 MAX 0.348737 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36872 LDB: =============== DONE WITH MIGRATION ================ 36872 Info: useSync: 1 useProxySync: 0 PRESSURE: 42495500 -137.247 77.1912 150.884 77.1912 -148.963 -73.1681 150.884 -73.1681 -309.939 GPRESSURE: 42495500 -145.558 -90.1133 235.958 227.4 -151.529 -176.745 -39.4523 47.1465 -313.843 PRESSAVG: 42495500 79.4728 -52.4932 59.0966 -52.4932 -13.0395 -82.1081 59.0966 -82.1081 9.51009 GPRESSAVG: 42495500 81.4402 -54.7866 59.7052 -49.713 -14.2733 -82.3137 58.8085 -81.9969 8.47886 TIMING: 42495500 CPU: 36871.3, 0.00965012/step Wall: 36871.3, 0.00965012/step, 20.1165 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42495500 1875.2444 10344.1024 6939.8291 99.2324 -81603.1050 508.2917 0.0000 0.0000 24560.7697 -37275.6353 312.1215 -61836.4049 -37087.6815 310.5823 -198.7165 -203.6431 349650.7497 25.3145 25.2153 PRESSURE: 42496000 411.79 -285.247 -3.1014 -285.247 -205.847 48.9135 -3.1014 48.9135 306.79 GPRESSURE: 42496000 357.478 -168.729 41.6179 -216.098 -194.723 63.9819 -58.7445 211.411 380.147 PRESSAVG: 42496000 45.5943 -51.6244 58.31 -51.6244 -18.5881 20.0618 58.31 20.0618 -9.5067 GPRESSAVG: 42496000 43.2981 -49.7857 57.0815 -51.319 -18.5425 18.5402 59.393 20.6351 -7.4202 TIMING: 42496000 CPU: 36876.2, 0.00968807/step Wall: 36876.2, 0.00968807/step, 20.1942 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42496000 1901.6501 10461.8778 6910.5306 87.2518 -81878.7228 861.7019 0.0000 0.0000 24326.1606 -37329.5500 309.1400 -61655.7106 -37160.0680 309.5743 170.9108 180.9673 349464.5083 5.8332 5.7785 PRESSURE: 42496500 -647.647 -4.20482 -208.228 -4.20482 -18.8614 -97.7421 -208.228 -97.7421 729.191 GPRESSURE: 42496500 -480.264 -192.08 -303.402 26.774 -22.7507 7.73194 -69.1652 -214.681 659.157 PRESSAVG: 42496500 11.7574 2.34735 -1.13725 2.34735 3.88585 -46.988 -1.13725 -46.988 -13.0269 GPRESSAVG: 42496500 11.5646 -0.0715209 -2.64807 3.11585 2.70859 -46.9215 -1.43922 -48.5831 -12.9841 TIMING: 42496500 CPU: 36881, 0.00963549/step Wall: 36881, 0.00963549/step, 20.0833 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42496500 1865.8573 10452.6371 6904.4208 89.8967 -81733.6904 770.7539 0.0000 0.0000 24342.2430 -37307.8815 309.3444 -61650.1246 -37137.2408 308.8583 20.8943 52.0476 349175.8814 0.8721 0.4297 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 ============== 36887.4 LDB: Largest compute 77 load 0.041702 is 12.6% of average load 0.330305 LDB: Average compute 0.012466 is 3.8% of average load 0.330305 LDB: TIME 36887.4 LOAD: AVG 0.330305 MAX 0.352935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36887.4 LOAD: AVG 0.330305 MAX 0.352935 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36887.4 LOAD: AVG 0.330305 MAX 0.349862 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36887.4 LDB: =============== DONE WITH MIGRATION ================ 36887.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42497000 -362.182 92.4089 -225.163 92.4089 229.564 18.2902 -225.163 18.2902 376.914 GPRESSURE: 42497000 -198.25 -92.3228 -376.999 -6.17451 134.609 -72.8449 -144.76 92.7625 323.733 PRESSAVG: 42497000 25.0713 -45.9159 20.5706 -45.9159 -46.3565 -44.6119 20.5706 -44.6119 -1.74526 GPRESSAVG: 42497000 25.1652 -43.5683 20.6279 -47.5419 -46.3911 -42.6723 21.1042 -42.9441 -3.38832 TIMING: 42497000 CPU: 36885.8, 0.00965812/step Wall: 36885.8, 0.00965812/step, 20.1291 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42497000 1898.4578 10425.5119 6939.1865 84.7988 -81687.1607 704.8544 0.0000 0.0000 24513.3460 -37121.0054 311.5188 -61634.3513 -36945.2446 310.2343 81.4320 86.6975 350224.1782 -7.6768 -8.2047 PRESSURE: 42497500 117.748 -97.0079 -416.651 -97.0079 -121.843 -59.8243 -416.651 -59.8243 173.777 GPRESSURE: 42497500 138.439 -167.972 -393.131 12.829 3.81905 -48.0257 -300.959 27.6474 111.844 PRESSAVG: 42497500 16.3154 -29.2464 12.4902 -29.2464 10.0804 -33.3761 12.4902 -33.3761 -11.4778 GPRESSAVG: 42497500 14.7074 -31.1822 14.7353 -26.2266 11.3109 -32.426 13.5719 -33.3768 -11.6276 TIMING: 42497500 CPU: 36890.6, 0.00959901/step Wall: 36890.6, 0.00959901/step, 20.0046 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42497500 1894.3360 10441.7908 6883.4286 94.4220 -81551.2709 495.8758 0.0000 0.0000 24297.3600 -37444.0577 308.7740 -61741.4177 -37266.0189 309.2537 56.5606 84.7007 349274.3826 4.9726 4.7969 PRESSURE: 42498000 -192.133 -287.433 -25.5584 -287.433 -139.016 65.2638 -25.5584 65.2638 -244.586 GPRESSURE: 42498000 -33.1782 -330.112 -215.509 -243.116 -86.8687 -7.0992 60.953 231.354 -332.07 PRESSAVG: 42498000 20.5863 -47.0244 50.8312 -47.0244 -5.88796 -35.9765 50.8312 -35.9765 -1.25243 GPRESSAVG: 42498000 19.1788 -44.3679 50.2934 -50.0997 -7.71795 -37.3535 50.3598 -37.4544 -0.316281 TIMING: 42498000 CPU: 36895.4, 0.00961459/step Wall: 36895.4, 0.00961459/step, 20.0357 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42498000 1942.8175 10424.8406 6889.4688 94.6248 -81716.5156 770.1701 0.0000 0.0000 24308.1824 -37286.4113 308.9115 -61594.5937 -37111.2929 309.0019 -191.9116 -150.7058 350300.3285 4.4820 3.7148 PRESSURE: 42498500 353.129 -219.935 117.775 -219.935 370.094 9.78056 117.775 9.78056 -149.595 GPRESSURE: 42498500 464.214 2.6908 95.8148 -289.418 287.363 43.5173 122.281 114.825 -49.8016 PRESSAVG: 42498500 -7.34496 -46.0832 26.3123 -46.0832 -25.4144 -1.70593 26.3123 -1.70593 -1.73264 GPRESSAVG: 42498500 -5.62282 -46.2777 26.4902 -46.0969 -26.1649 -2.43864 25.9914 -3.15757 -1.86904 TIMING: 42498500 CPU: 36900.2, 0.00958987/step Wall: 36900.2, 0.00958987/step, 19.9829 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42498500 1932.3185 10405.7669 6908.9648 81.7159 -81438.0612 674.6037 0.0000 0.0000 24591.4686 -36843.2229 312.5116 -61434.6914 -36661.7143 310.4605 191.2093 233.9254 350131.9811 -11.4973 -11.2189 LDB: ============= START OF LOAD BALANCING ============== 36902.4 LDB: ============== END OF LOAD BALANCING =============== 36902.4 LDB: =============== DONE WITH MIGRATION ================ 36902.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36902.8 LDB: Largest compute 78 load 0.044787 is 13.6% of average load 0.330369 LDB: Average compute 0.012410 is 3.8% of average load 0.330369 LDB: TIME 36902.8 LOAD: AVG 0.330369 MAX 0.367616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36902.8 LOAD: AVG 0.330369 MAX 0.367616 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36902.8 LOAD: AVG 0.330369 MAX 0.34932 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36902.8 LDB: =============== DONE WITH MIGRATION ================ 36902.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42499000 -312.124 -176.795 6.40447 -176.795 -795.199 -349.965 6.40447 -349.965 -504.022 GPRESSURE: 42499000 -244.572 -138.476 -49.9919 -360.716 -812.504 -256.228 -135.845 -431.27 -523.625 PRESSAVG: 42499000 39.616 -59.441 2.15888 -59.441 -52.1767 33.7552 2.15888 33.7552 -7.12784 GPRESSAVG: 42499000 39.6728 -58.6432 2.61901 -58.6903 -52.6527 33.8511 2.95381 33.9665 -6.13709 TIMING: 42499000 CPU: 36905, 0.0095784/step Wall: 36905, 0.0095784/step, 19.9577 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42499000 1913.0387 10535.4250 6909.9304 88.3892 -81337.8029 554.3265 0.0000 0.0000 24418.2781 -36918.4151 310.3107 -61336.6932 -36727.1678 311.2761 -537.1150 -526.9006 351743.3899 -6.5629 -6.3723 PRESSURE: 42499500 129.86 489.977 -98.3019 489.977 -693.153 58.2657 -98.3019 58.2657 85.0367 GPRESSURE: 42499500 128.085 312.797 -209.604 520.9 -701.106 8.08868 -14.0445 103.372 192.259 PRESSAVG: 42499500 21.5638 -39.2555 -25.1135 -39.2555 -76.003 17.9301 -25.1135 17.9301 -5.12541 GPRESSAVG: 42499500 21.3284 -41.9478 -24.4832 -37.7574 -74.2842 19.5453 -25.1068 18.6022 -6.22639 TIMING: 42499500 CPU: 36909.8, 0.00952299/step Wall: 36909.8, 0.009523/step, 19.8409 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42499500 1885.1018 10423.4382 6893.6128 87.5166 -81358.0661 603.8416 0.0000 0.0000 24389.5490 -37075.0061 309.9456 -61464.5551 -36887.7391 310.5495 -159.4188 -126.9209 349809.0767 -19.8549 -19.7274 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 92.331 209.658 69.6296 209.658 -3.21708 -18.4242 69.6296 -18.4242 270.332 GPRESSURE: 42500000 139.328 235.483 -0.401616 67.9421 102.017 -157.3 80.4442 -114.639 241.603 PRESSAVG: 42500000 55.8694 23.4316 7.89407 23.4316 -69.131 43.276 7.89407 43.276 28.9852 GPRESSAVG: 42500000 54.5064 25.9294 6.49803 23.7414 -68.8867 43.3741 7.53137 42.1652 27.7762 TIMING: 42500000 CPU: 36914.5, 0.00954646/step Wall: 36914.5, 0.00954646/step, 19.8885 hours remaining, 3932.921875 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: 42500000 1918.0070 10360.4562 6898.2427 93.0180 -81142.4004 629.3845 0.0000 0.0000 24524.7502 -36718.5418 311.6637 -61243.2920 -36542.7117 310.0370 119.8154 160.9831 352919.4615 5.2412 4.4653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500000 LDB: ============= START OF LOAD BALANCING ============== 36917.7 LDB: ============== END OF LOAD BALANCING =============== 36917.7 LDB: =============== DONE WITH MIGRATION ================ 36917.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36918.1 LDB: Largest compute 100 load 0.046036 is 13.9% of average load 0.330042 LDB: Average compute 0.012395 is 3.8% of average load 0.330042 LDB: TIME 36918.1 LOAD: AVG 0.330042 MAX 0.353694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36918.1 LOAD: AVG 0.330042 MAX 0.353694 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36918.1 LOAD: AVG 0.330042 MAX 0.348692 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36918.1 LDB: =============== DONE WITH MIGRATION ================ 36918.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42500500 131.552 95.3421 -414.666 95.3421 -75.7731 -476.808 -414.666 -476.808 135.491 GPRESSURE: 42500500 -4.64509 162.504 -407.439 159.76 63.5508 -351.003 -318.984 -337.386 175.338 PRESSAVG: 42500500 7.52977 6.97659 -13.6285 6.97659 -6.17545 8.61142 -13.6285 8.61142 -1.31194 GPRESSAVG: 42500500 8.13155 7.70171 -12.1693 6.82552 -5.98697 7.52457 -15.5765 7.36548 -1.62221 TIMING: 42500500 CPU: 36919.3, 0.00961683/step Wall: 36919.3, 0.00961683/step, 20.0337 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42500500 1882.4173 10482.1121 6897.2057 84.7817 -81193.4780 589.1360 0.0000 0.0000 24392.9459 -36864.8793 309.9887 -61257.8252 -36687.7293 310.9872 63.7569 78.0813 352258.5707 0.0141 0.1741 PRESSURE: 42501000 63.9574 21.1344 -525.248 21.1344 261.609 250.341 -525.248 250.341 -266.486 GPRESSURE: 42501000 75.1139 75.4649 -460.377 -137.488 233.964 240.365 -316.181 271.119 -151.66 PRESSAVG: 42501000 0.99314 -2.68782 -69.2502 -2.68782 -10.8057 6.4576 -69.2502 6.4576 -14.7473 GPRESSAVG: 42501000 1.3055 -4.06571 -67.6243 -3.19684 -10.5203 7.3862 -68.7445 4.98511 -13.5727 TIMING: 42501000 CPU: 36924.2, 0.00963763/step Wall: 36924.2, 0.00963763/step, 20.0757 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42501000 1865.7628 10390.9824 6941.9451 102.5023 -81129.5604 674.4025 0.0000 0.0000 24277.8313 -36876.1339 308.5258 -61153.9652 -36693.9188 310.9129 19.6935 52.4724 351203.5821 -8.1866 -7.5958 PRESSURE: 42501500 418.177 -80.0692 142.339 -80.0692 229.678 -159.445 142.339 -159.445 -40.5293 GPRESSURE: 42501500 337.625 189.138 13.338 -91.062 296.138 -281.659 265.041 -64.7861 42.3883 PRESSAVG: 42501500 66.6409 -28.8352 -19.4208 -28.8352 -55.2375 46.6732 -19.4208 46.6732 14.6038 GPRESSAVG: 42501500 66.1016 -29.1369 -18.4114 -26.1568 -55.4554 45.4045 -17.2228 46.6534 14.3869 TIMING: 42501500 CPU: 36929, 0.00958351/step Wall: 36929, 0.00958351/step, 19.9617 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42501500 1893.1574 10387.0476 6910.9031 93.5068 -81792.2602 889.7751 0.0000 0.0000 24332.0594 -37285.8107 309.2150 -61617.8701 -37102.0890 310.0028 202.4418 225.3839 350874.7345 8.6691 8.3444 LDB: ============= START OF LOAD BALANCING ============== 36933.1 LDB: ============== END OF LOAD BALANCING =============== 36933.1 LDB: =============== DONE WITH MIGRATION ================ 36933.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36933.4 LDB: Largest compute 100 load 0.043349 is 13.2% of average load 0.328902 LDB: Average compute 0.012403 is 3.8% of average load 0.328902 LDB: TIME 36933.4 LOAD: AVG 0.328902 MAX 0.356808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36933.4 LOAD: AVG 0.328902 MAX 0.356808 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36933.4 LOAD: AVG 0.328902 MAX 0.348463 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36933.4 LDB: =============== DONE WITH MIGRATION ================ 36933.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42502000 224.952 -175.475 -18.7724 -175.475 143.368 273.826 -18.7724 273.826 -93.299 GPRESSURE: 42502000 217.573 -238.781 -102.768 -179.055 44.4099 96.1133 121.753 234.325 75.5476 PRESSAVG: 42502000 -5.71465 -44.1546 26.9876 -44.1546 31.2622 3.17113 26.9876 3.17113 -13.4011 GPRESSAVG: 42502000 -4.92368 -44.288 24.9541 -43.5931 32.302 4.20995 26.3369 2.40356 -14.119 TIMING: 42502000 CPU: 36933.8, 0.00962635/step Wall: 36933.8, 0.00962635/step, 20.0495 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42502000 1834.9040 10381.1359 6970.7362 85.9255 -81433.2522 654.3898 0.0000 0.0000 24303.3753 -37202.7855 308.8505 -61506.1608 -37020.4217 308.9868 91.6738 112.5102 350700.4446 4.0488 4.4198 PRESSURE: 42502500 54.3882 208.225 254.904 208.225 187.249 113.113 254.904 113.113 158.918 GPRESSURE: 42502500 16.3576 313.868 306.778 184.99 335.062 40.8345 255.651 130.162 125.271 PRESSAVG: 42502500 10.6425 -45.3611 -21.3873 -45.3611 -9.1552 15.1811 -21.3873 15.1811 -26.2863 GPRESSAVG: 42502500 8.94186 -42.9276 -18.2859 -44.8012 -9.21798 16.9735 -20.9858 16.1854 -26.6995 TIMING: 42502500 CPU: 36938.7, 0.00977691/step Wall: 36938.7, 0.00977691/step, 20.3618 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42502500 1898.7748 10324.1589 6945.3449 86.9216 -81518.4063 704.9582 0.0000 0.0000 24273.6122 -37284.6358 308.4722 -61558.2480 -37111.7781 309.3921 133.5184 158.8971 351173.6528 -8.2663 -8.9919 PRESSURE: 42503000 88.1324 128.242 377.081 128.242 298.892 185.96 377.081 185.96 35.8562 GPRESSURE: 42503000 82.5907 239.167 282.451 177.019 360.774 137.209 598.521 85.3784 23.3103 PRESSAVG: 42503000 34.2532 -121.341 -28.9314 -121.341 45.4678 62.7487 -28.9314 62.7487 -1.39069 GPRESSAVG: 42503000 32.342 -123.315 -30.4854 -122.221 46.3593 62.265 -28.7686 62.4361 -2.00446 TIMING: 42503000 CPU: 36943.5, 0.0097268/step Wall: 36943.5, 0.0097268/step, 20.2561 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42503000 1956.7994 10329.5752 6930.6360 87.7868 -81452.3677 638.5480 0.0000 0.0000 24287.4076 -37221.6148 308.6475 -61509.0224 -37033.9872 308.8471 140.9601 155.5585 350328.1444 26.1101 25.5656 LDB: ============= START OF LOAD BALANCING ============== 36948.6 LDB: ============== END OF LOAD BALANCING =============== 36948.6 LDB: =============== DONE WITH MIGRATION ================ 36948.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36949 LDB: Largest compute 78 load 0.043529 is 13.2% of average load 0.328973 LDB: Average compute 0.012437 is 3.8% of average load 0.328973 LDB: TIME 36949 LOAD: AVG 0.328973 MAX 0.357545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36949 LOAD: AVG 0.328973 MAX 0.357545 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36949 LOAD: AVG 0.328973 MAX 0.348531 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36949 LDB: =============== DONE WITH MIGRATION ================ 36949 Info: useSync: 1 useProxySync: 0 PRESSURE: 42503500 -34.7017 -339.773 232.591 -339.773 -432.615 22.8613 232.591 22.8613 226.542 GPRESSURE: 42503500 103.409 -419.157 143.248 -269.105 -420.095 -46.0556 50.9684 174.804 152.174 PRESSAVG: 42503500 -27.0655 13.9224 4.25063 13.9224 64.1906 23.5436 4.25063 23.5436 -12.8012 GPRESSAVG: 42503500 -27.02 14.359 5.00236 15.6838 62.0033 24.7175 5.51964 23.8241 -12.3283 TIMING: 42503500 CPU: 36948.4, 0.00973732/step Wall: 36948.4, 0.00973732/step, 20.2766 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42503500 1875.2191 10420.3269 6935.9346 95.4794 -81551.7915 713.9949 0.0000 0.0000 24319.4233 -37191.4132 309.0544 -61510.8365 -37003.9303 309.2480 -80.2583 -54.8376 351837.3473 8.1080 7.5516 PRESSURE: 42504000 -69.5148 115.058 49.8088 115.058 70.3681 205.548 49.8088 205.548 136.975 GPRESSURE: 42504000 26.1768 124.365 69.1609 124.132 120.686 141.306 97.7193 159.055 3.48961 PRESSAVG: 42504000 4.91213 -6.64059 -37.5262 -6.64059 12.6489 -53.9966 -37.5262 -53.9966 -27.4104 GPRESSAVG: 42504000 2.92309 -4.72204 -37.2192 -7.86197 14.2533 -55.3327 -39.5367 -55.7631 -26.8777 TIMING: 42504000 CPU: 36953.2, 0.00960468/step Wall: 36953.2, 0.00960468/step, 19.9991 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42504000 1918.6918 10505.0242 6929.1123 92.2950 -81456.4611 746.0119 0.0000 0.0000 24342.7583 -36922.5677 309.3509 -61265.3259 -36748.8276 309.7851 45.9427 50.1173 351959.3549 -3.2831 -3.2338 PRESSURE: 42504500 -63.8799 268.275 -113.581 268.275 233.944 1.95925 -113.581 1.95925 42.4687 GPRESSURE: 42504500 -3.04722 211.667 -68.9959 154.553 181.802 -38.6705 159.919 30.4821 66.8825 PRESSAVG: 42504500 18.0993 33.1984 -4.51887 33.1984 41.6949 -18.4751 -4.51887 -18.4751 15.2615 GPRESSAVG: 42504500 16.5666 31.4007 -6.12837 31.6679 39.9685 -18.4222 -3.24297 -18.6951 16.6461 TIMING: 42504500 CPU: 36958, 0.00954832/step Wall: 36958, 0.00954832/step, 19.8804 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42504500 1878.6385 10523.3623 6889.2464 89.0590 -81412.9360 772.3221 0.0000 0.0000 24503.8823 -36756.4254 311.3985 -61260.3076 -36575.9219 310.5141 70.8442 81.8792 351022.3667 25.0186 24.3938 LDB: ============= START OF LOAD BALANCING ============== 36964 LDB: ============== END OF LOAD BALANCING =============== 36964 LDB: =============== DONE WITH MIGRATION ================ 36964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36964.4 LDB: Largest compute 78 load 0.042118 is 12.8% of average load 0.328732 LDB: Average compute 0.012369 is 3.8% of average load 0.328732 LDB: TIME 36964.4 LOAD: AVG 0.328732 MAX 0.352567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36964.4 LOAD: AVG 0.328732 MAX 0.352567 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36964.4 LOAD: AVG 0.328732 MAX 0.347691 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36964.4 LDB: =============== DONE WITH MIGRATION ================ 36964.4 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 -698.801 154.352 -33.6642 154.352 -513.75 14.693 -33.6642 14.693 -334.112 GPRESSURE: 42505000 -649.522 41.377 -24.5222 102.19 -522.258 64.5722 -115.216 -152.739 -391.248 PRESSAVG: 42505000 18.1055 25.6899 57.4296 25.6899 18.5481 19.7069 57.4296 19.7069 -22.3235 GPRESSAVG: 42505000 16.6249 24.3418 55.8276 25.2324 18.189 18.3396 56.2413 21.04 -23.4355 TIMING: 42505000 CPU: 36962.8, 0.00961262/step Wall: 36962.8, 0.00961262/step, 20.0129 hours remaining, 3932.921875 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: 42505000 1915.2502 10505.0479 6916.0901 85.9195 -81362.9248 653.4778 0.0000 0.0000 24380.3211 -36906.8182 309.8283 -61287.1393 -36735.2842 310.4872 -515.5541 -521.0096 353772.6434 4.7767 3.7928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42505000 PRESSURE: 42505500 -80.5208 21.305 44.609 21.305 -227.749 -24.5357 44.609 -24.5357 11.5761 GPRESSURE: 42505500 -97.459 -81.9469 -22.3822 123.798 -236.281 -51.0271 -7.15012 -18.1869 60.826 PRESSAVG: 42505500 24.1571 -50.1297 6.73487 -50.1297 -13.8834 -8.23916 6.73487 -8.23916 -1.02205 GPRESSAVG: 42505500 22.0252 -49.379 6.46491 -51.2942 -13.7389 -7.49454 8.42494 -9.82138 0.634708 TIMING: 42505500 CPU: 36967.6, 0.00959651/step Wall: 36967.6, 0.00959651/step, 19.9781 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42505500 1863.1095 10542.9275 6905.9896 95.1001 -81455.8115 664.0864 0.0000 0.0000 24401.9046 -36982.6939 310.1026 -61384.5985 -36796.1396 310.4105 -98.8978 -90.9712 351446.7922 3.0839 2.9737 PRESSURE: 42506000 102.79 31.4536 111.451 31.4536 -202.876 5.73734 111.451 5.73734 460.975 GPRESSURE: 42506000 71.4377 22.8341 29.2754 -89.1779 -101.346 60.3378 19.7647 11.9466 425.082 PRESSAVG: 42506000 -7.15079 2.15607 -12.2882 2.15607 9.15408 5.54191 -12.2882 5.54191 23.4686 GPRESSAVG: 42506000 -7.2196 0.68294 -11.3808 0.436292 8.20966 6.00167 -11.9962 6.72445 22.6386 TIMING: 42506000 CPU: 36972.4, 0.0095871/step Wall: 36972.4, 0.00958709/step, 19.9571 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42506000 1901.8979 10577.8085 6883.0638 93.1324 -81386.5692 684.4925 0.0000 0.0000 24481.7183 -36764.4559 311.1169 -61246.1742 -36582.8187 311.4380 120.2962 131.7246 350850.2715 8.4906 7.8762 PRESSURE: 42506500 103.379 235.632 123.538 235.632 -226.681 -68.8659 123.538 -68.8659 24.2607 GPRESSURE: 42506500 112.246 364.228 121.108 298.131 -304.758 112.469 142.485 -65.8841 86.6123 PRESSAVG: 42506500 19.03 2.36143 -49.2003 2.36143 7.93837 14.7515 -49.2003 14.7515 3.44264 GPRESSAVG: 42506500 18.4698 3.34323 -48.9357 4.50246 9.35692 14.6597 -50.4238 15.8798 4.23531 TIMING: 42506500 CPU: 36977.2, 0.00962101/step Wall: 36977.2, 0.00962101/step, 20.0264 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42506500 1955.3030 10541.8212 6945.3975 88.8208 -81899.7816 894.1783 0.0000 0.0000 24582.1799 -36892.0809 312.3935 -61474.2608 -36716.4637 311.5463 -33.0139 -35.3000 352043.3658 10.1370 10.6874 LDB: ============= START OF LOAD BALANCING ============== 36979.4 LDB: ============== END OF LOAD BALANCING =============== 36979.4 LDB: =============== DONE WITH MIGRATION ================ 36979.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36979.8 LDB: Largest compute 109 load 0.043907 is 13.3% of average load 0.331003 LDB: Average compute 0.012406 is 3.7% of average load 0.331003 LDB: TIME 36979.8 LOAD: AVG 0.331003 MAX 0.359026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36979.8 LOAD: AVG 0.331003 MAX 0.359026 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36979.8 LOAD: AVG 0.331003 MAX 0.350169 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36979.8 LDB: =============== DONE WITH MIGRATION ================ 36979.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42507000 -90.7728 -15.2948 -111.213 -15.2948 -121.194 387.356 -111.213 387.356 194.823 GPRESSURE: 42507000 51.8441 51.122 -64.5347 -134.074 -251.183 391.909 -199.052 291.729 326.546 PRESSAVG: 42507000 12.0775 -46.364 37.1946 -46.364 -18.6905 64.0885 37.1946 64.0885 -23.7359 GPRESSAVG: 42507000 13.8674 -48.6266 36.458 -47.5781 -19.1886 64.2452 39.1865 63.8021 -22.7188 TIMING: 42507000 CPU: 36982, 0.00969272/step Wall: 36982, 0.00969272/step, 20.1743 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42507000 1935.3137 10386.0881 6917.4765 87.2591 -81043.3815 587.5534 0.0000 0.0000 24416.2509 -36713.4398 310.2849 -61129.6907 -36532.6505 310.5400 -5.7143 42.4026 351673.0342 -10.1163 -9.3467 PRESSURE: 42507500 -210.092 -18.1297 161.377 -18.1297 -211.137 -42.823 161.377 -42.823 -453.211 GPRESSURE: 42507500 -271.48 -160.615 135.795 104.704 -171.126 227.271 156.526 -180.957 -329.648 PRESSAVG: 42507500 15.0647 -14.5678 45.8274 -14.5678 -13.6624 40.1476 45.8274 40.1476 11.6706 GPRESSAVG: 42507500 15.6555 -14.3086 46.8501 -15.0254 -12.5872 40.7392 44.8881 39.3258 11.4823 TIMING: 42507500 CPU: 36986.9, 0.00967299/step Wall: 36986.9, 0.00967299/step, 20.1319 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42507500 1915.7005 10542.9140 6925.7404 86.8929 -81268.6259 520.0660 0.0000 0.0000 24393.6644 -36883.6477 309.9979 -61277.3121 -36711.9943 311.0037 -291.4802 -257.4175 351266.8304 4.3576 4.8502 PRESSURE: 42508000 -55.8467 338.194 -44.6224 338.194 -118.087 -14.5347 -44.6224 -14.5347 194.568 GPRESSURE: 42508000 -76.5507 341.904 -98.1758 229.466 -129.021 2.58282 -45.5572 34.5618 288.427 PRESSAVG: 42508000 -60.9301 36.989 21.2394 36.989 33.0192 52.8176 21.2394 52.8176 -3.73151 GPRESSAVG: 42508000 -62.1159 36.5621 19.9653 37.279 32.2617 52.3067 22.3006 54.429 -5.08992 TIMING: 42508000 CPU: 36991.7, 0.00961842/step Wall: 36991.7, 0.00961842/step, 20.017 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42508000 1932.0677 10545.4163 6874.3934 89.0280 -81641.2545 635.8198 0.0000 0.0000 24590.0246 -36974.5046 312.4932 -61564.5293 -36793.4383 310.7198 6.8782 27.6184 350365.4923 -10.5475 -11.6480 LDB: ============= START OF LOAD BALANCING ============== 36994.8 LDB: ============== END OF LOAD BALANCING =============== 36994.8 LDB: =============== DONE WITH MIGRATION ================ 36994.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36995.2 LDB: Largest compute 2463 load 0.046043 is 13.9% of average load 0.330175 LDB: Average compute 0.012489 is 3.8% of average load 0.330175 LDB: TIME 36995.2 LOAD: AVG 0.330175 MAX 0.354413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 36995.2 LOAD: AVG 0.330175 MAX 0.354413 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 36995.2 LOAD: AVG 0.330175 MAX 0.349025 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 36995.2 LDB: =============== DONE WITH MIGRATION ================ 36995.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42508500 62.8672 122.854 113.887 122.854 -43.7185 114.028 113.887 114.028 281.825 GPRESSURE: 42508500 92.1112 65.8314 16.4924 27.7897 -12 57.7346 -50.5565 147.387 261.006 PRESSAVG: 42508500 41.1904 58.8909 33.943 58.8909 10.2658 70.4275 33.943 70.4275 -7.78178 GPRESSAVG: 42508500 41.6802 59.1882 34.5522 59.4396 11.3544 69.6505 33.5741 69.3549 -8.87246 TIMING: 42508500 CPU: 36996.5, 0.0096199/step Wall: 36996.5, 0.0096199/step, 20.0187 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42508500 1892.1334 10463.6300 6904.5401 75.8301 -81336.7857 655.0356 0.0000 0.0000 24396.9777 -36948.6387 310.0400 -61345.6164 -36767.8148 310.4904 100.3246 113.7057 350074.8446 14.5581 14.7207 PRESSURE: 42509000 514.458 -374.732 -329.715 -374.732 219.242 -302.156 -329.715 -302.156 604.844 GPRESSURE: 42509000 645.344 -416.603 -308.276 -416.597 187.622 -378.52 -468.073 -270.468 515.609 PRESSAVG: 42509000 -11.8096 52.6561 -36.0525 52.6561 18.9093 17.0165 -36.0525 17.0165 10.2544 GPRESSAVG: 42509000 -10.3264 51.5878 -36.8786 50.6369 18.4588 18.8875 -35.4797 16.909 11.5564 TIMING: 42509000 CPU: 37001.2, 0.00954129/step Wall: 37001.2, 0.00954129/step, 19.8538 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42509000 1859.1626 10538.6321 6893.6305 81.2781 -81342.1267 680.7198 0.0000 0.0000 24622.8703 -36665.8332 312.9106 -61288.7035 -36482.9408 311.0440 446.1813 449.5249 350653.1597 5.7847 6.5629 PRESSURE: 42509500 136.1 53.4471 -256.429 53.4471 -546.638 122.201 -256.429 122.201 -173.314 GPRESSURE: 42509500 124.187 108.12 -328.565 78.4246 -442.331 79.7742 -242.705 162.593 -174.191 PRESSAVG: 42509500 16.8556 -23.2281 43.3195 -23.2281 -60.4318 35.9901 43.3195 35.9901 -1.70605 GPRESSAVG: 42509500 16.2419 -24.8796 43.3419 -21.0636 -61.233 34.0196 46.0762 38.4408 -0.0444891 TIMING: 42509500 CPU: 37006.1, 0.00961767/step Wall: 37006.1, 0.00961767/step, 20.0114 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42509500 1897.2264 10425.3052 6931.8866 86.2719 -81443.3510 749.4591 0.0000 0.0000 24501.0493 -36852.1525 311.3625 -61353.2018 -36677.6354 311.9200 -194.6172 -164.1115 351821.6683 -15.0941 -15.0119 LDB: ============= START OF LOAD BALANCING ============== 37010.2 LDB: ============== END OF LOAD BALANCING =============== 37010.2 LDB: =============== DONE WITH MIGRATION ================ 37010.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37010.6 LDB: Largest compute 2465 load 0.042475 is 12.9% of average load 0.330090 LDB: Average compute 0.012411 is 3.8% of average load 0.330090 LDB: TIME 37010.6 LOAD: AVG 0.33009 MAX 0.357006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37010.6 LOAD: AVG 0.33009 MAX 0.357006 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37010.6 LOAD: AVG 0.33009 MAX 0.349078 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37010.6 LDB: =============== DONE WITH MIGRATION ================ 37010.6 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 PRESSURE: 42510000 -2.96297 -347.52 -192.839 -347.52 304.766 155.469 -192.839 155.469 279.077 GPRESSURE: 42510000 42.677 -314.391 -338.419 -400.733 347.208 231.309 -119.492 176.696 264.238 PRESSAVG: 42510000 -31.9914 4.06493 -32.9676 4.06493 -1.6813 8.6894 -32.9676 8.6894 -10.9239 GPRESSAVG: 42510000 -31.6078 4.75447 -32.0636 3.57805 -3.15195 8.79472 -32.4743 7.36121 -10.3791 TIMING: 42510000 CPU: 37010.9, 0.00970856/step Wall: 37010.9, 0.00970856/step, 20.1992 hours remaining, 3932.921875 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: 42510000 1949.1229 10464.7114 6919.1783 90.4411 -81556.5595 755.7293 0.0000 0.0000 24402.6111 -36974.7655 310.1116 -61377.3766 -36795.4849 310.0985 193.6266 218.0409 351250.6775 -14.8655 -15.0463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42510000 WRITING VELOCITIES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42510500 -90.955 -105.3 251.375 -105.3 391.662 188.173 251.375 188.173 7.91377 GPRESSURE: 42510500 -41.536 -64.0501 159.883 -35.5911 402.541 119.291 194.52 184.361 41.3188 PRESSAVG: 42510500 17.246 -30.1882 58.9983 -30.1882 10.2043 44.9063 58.9983 44.9063 12.6832 GPRESSAVG: 42510500 19.1136 -29.296 58.9067 -31.4718 9.84398 44.8459 58.833 44.9315 11.5737 TIMING: 42510500 CPU: 37015.7, 0.00961826/step Wall: 37015.7, 0.00961826/step, 20.01 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42510500 1882.2818 10571.8988 6929.5215 94.6679 -81432.3151 614.3639 0.0000 0.0000 24171.5122 -37168.0689 307.1747 -61339.5811 -36989.9116 311.0425 102.8736 134.1079 351748.3245 13.3778 13.5104 PRESSURE: 42511000 26.9391 -8.83084 431.014 -8.83083 -255.64 34.5032 431.014 34.5032 -4.62226 GPRESSURE: 42511000 -14.188 9.28016 445 -195.252 -169.499 83.1539 324.914 121.66 -14.2772 PRESSAVG: 42511000 -28.9949 -19.6567 36.5881 -19.6567 12.6831 -35.0544 36.5881 -35.0544 -19.8372 GPRESSAVG: 42511000 -30.1574 -19.4986 36.0442 -20.1567 12.2007 -35.2449 35.1818 -34.6897 -19.0509 TIMING: 42511000 CPU: 37020.5, 0.00962463/step Wall: 37020.5, 0.00962463/step, 20.0219 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42511000 1902.9720 10582.8992 6893.2531 87.3136 -81772.6854 761.1361 0.0000 0.0000 24455.0448 -37090.0666 310.7779 -61545.1114 -36920.1391 310.4734 -77.7743 -65.9880 351836.9493 -12.0496 -12.3358 LDB: ============= START OF LOAD BALANCING ============== 37025.6 LDB: ============== END OF LOAD BALANCING =============== 37025.6 LDB: =============== DONE WITH MIGRATION ================ 37025.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37026 LDB: Largest compute 78 load 0.043124 is 13.1% of average load 0.328785 LDB: Average compute 0.012439 is 3.8% of average load 0.328785 LDB: TIME 37026 LOAD: AVG 0.328785 MAX 0.352649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37026 LOAD: AVG 0.328785 MAX 0.352649 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37026 LOAD: AVG 0.328785 MAX 0.347703 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37026 LDB: =============== DONE WITH MIGRATION ================ 37026 Info: useSync: 1 useProxySync: 0 PRESSURE: 42511500 74.4617 257.067 65.6653 257.067 148.412 -346.11 65.6653 -346.11 67.0841 GPRESSURE: 42511500 109.844 323.336 123.5 86.6662 162.979 -364.686 125.97 -353.484 92.1173 PRESSAVG: 42511500 2.7998 31.0232 -31.0034 31.0232 -52.293 -24.1638 -31.0034 -24.1638 9.93544 GPRESSAVG: 42511500 1.71224 28.9776 -31.6654 31.8808 -51.5706 -22.5549 -31.2111 -24.1119 7.99533 TIMING: 42511500 CPU: 37025.4, 0.00965479/step Wall: 37025.4, 0.00965479/step, 20.0833 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42511500 1933.3694 10428.0555 6896.7655 96.3038 -81736.1324 821.3077 0.0000 0.0000 24212.5388 -37347.7917 307.6961 -61560.3305 -37180.0102 309.3459 96.6526 121.6465 351137.5206 -13.1859 -13.9544 PRESSURE: 42512000 137.874 -136.105 687.172 -136.105 175.257 72.5912 687.172 72.5912 374.699 GPRESSURE: 42512000 64.055 7.1273 747.429 -45.0975 331.256 83.5015 498.826 310.024 372.633 PRESSAVG: 42512000 13.5146 41.1099 8.61682 41.1099 4.9028 25.6535 8.61682 25.6535 45.9978 GPRESSAVG: 42512000 14.5478 38.4498 6.71241 42.3409 4.18854 24.8079 7.77474 25.2075 45.1594 TIMING: 42512000 CPU: 37030.2, 0.00960172/step Wall: 37030.2, 0.00960172/step, 19.9716 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42512000 1898.4511 10471.9710 6918.9116 90.0298 -81485.1694 709.4542 0.0000 0.0000 24542.8157 -36853.5361 311.8933 -61396.3518 -36674.2737 310.2444 229.2769 255.9814 350973.8808 21.4717 21.2986 PRESSURE: 42512500 288.315 90.518 133.023 90.518 0.516856 -20.6252 133.023 -20.6252 42.4002 GPRESSURE: 42512500 277.444 182.713 180.386 -6.15957 31.9153 -45.8983 139.968 -216.38 8.57372 PRESSAVG: 42512500 -25.9771 25.7467 -7.94616 25.7467 37.1259 0.416858 -7.94616 0.416858 17.4409 GPRESSAVG: 42512500 -26.8201 26.2935 -9.14341 25.5563 37.1661 1.22693 -5.8779 2.57073 17.8014 TIMING: 42512500 CPU: 37035, 0.00967687/step Wall: 37035, 0.00967687/step, 20.1265 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42512500 1878.6168 10627.1934 6902.2857 86.9822 -81454.2946 720.4220 0.0000 0.0000 24621.1346 -36617.6599 312.8886 -61238.7945 -36441.3283 312.6520 110.4107 105.9778 351041.8395 9.5299 9.3825 LDB: ============= START OF LOAD BALANCING ============== 37041.1 LDB: ============== END OF LOAD BALANCING =============== 37041.1 LDB: =============== DONE WITH MIGRATION ================ 37041.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37041.4 LDB: Largest compute 2560 load 0.042063 is 12.7% of average load 0.330851 LDB: Average compute 0.012456 is 3.8% of average load 0.330851 LDB: TIME 37041.4 LOAD: AVG 0.330851 MAX 0.354765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37041.4 LOAD: AVG 0.330851 MAX 0.354765 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37041.4 LOAD: AVG 0.330851 MAX 0.34995 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37041.5 LDB: =============== DONE WITH MIGRATION ================ 37041.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42513000 -167.106 -346.441 154.537 -346.441 669.312 33.6777 154.537 33.6777 672.252 GPRESSURE: 42513000 -151.396 -286.863 139.016 -184.554 699.277 49.2067 94.4886 68.3503 683.746 PRESSAVG: 42513000 3.55768 0.143026 -40.3251 0.143026 4.73062 -7.11764 -40.3251 -7.11764 -0.741297 GPRESSAVG: 42513000 6.17773 -0.0558527 -40.6426 -0.301755 4.13797 -7.37026 -40.0278 -7.75675 -1.90521 TIMING: 42513000 CPU: 37039.8, 0.00969282/step Wall: 37039.8, 0.00969282/step, 20.1584 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42513000 1893.0931 10440.5727 6898.4760 81.0203 -81303.6134 578.9508 0.0000 0.0000 24524.7885 -36886.7119 311.6642 -61411.5004 -36706.5976 311.2142 391.4857 410.5422 349966.3557 2.5157 2.8035 PRESSURE: 42513500 -144.386 -400.696 16.6528 -400.696 -60.7037 7.50573 16.6528 7.50573 52.5456 GPRESSURE: 42513500 -207.62 -407.983 -34.233 -317.196 75.154 52.5004 122.185 -38.2195 40.3825 PRESSAVG: 42513500 -28.866 -5.70316 -11.413 -5.70316 10.0552 32.903 -11.413 32.903 9.88795 GPRESSAVG: 42513500 -29.1255 -7.61007 -12.0905 -5.57432 10.9754 32.4969 -11.4143 32.9528 11.5264 TIMING: 42513500 CPU: 37044.7, 0.00964926/step Wall: 37044.7, 0.00964926/step, 20.0664 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42513500 1883.3824 10336.2353 6875.3046 100.6274 -81046.8035 378.1237 0.0000 0.0000 24330.4974 -37142.6327 309.1951 -61473.1300 -36948.8917 309.4874 -50.8481 -30.6946 351737.3578 -2.9743 -2.2079 PRESSURE: 42514000 -669.908 -58.2144 97.4522 -58.2144 -25.3116 388.038 97.4522 388.038 -319.017 GPRESSURE: 42514000 -607.439 -153.495 -117.927 -121.546 -82.183 185.652 79.7067 293.403 -186.803 PRESSAVG: 42514000 -23.4635 11.3137 5.07615 11.3137 18.3965 -10.4695 5.07615 -10.4695 9.58744 GPRESSAVG: 42514000 -23.8535 11.3719 3.85346 13.3824 17.7704 -11.9911 7.19727 -9.84684 9.84861 TIMING: 42514000 CPU: 37049.5, 0.00965839/step Wall: 37049.5, 0.00965839/step, 20.0841 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42514000 1901.1950 10423.1627 6838.1587 96.7358 -81628.6672 567.6259 0.0000 0.0000 24393.0943 -37408.6948 309.9906 -61801.7891 -37227.1514 309.4973 -338.0787 -292.1418 351888.9025 1.5068 1.2552 PRESSURE: 42514500 7.12981 206.456 149.849 206.456 12.8797 -84.4967 149.849 -84.4967 109.525 GPRESSURE: 42514500 14.6636 200.076 174.994 117.072 54.1085 -105.182 86.3529 141.862 106.097 PRESSAVG: 42514500 43.6973 22.7511 -15.8437 22.7511 2.7697 64.8265 -15.8437 64.8265 27.5073 GPRESSAVG: 42514500 42.9831 23.4214 -15.0218 22.7526 0.639692 67.8848 -17.1814 63.6614 24.6912 TIMING: 42514500 CPU: 37054.3, 0.00967523/step Wall: 37054.3, 0.00967523/step, 20.1178 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42514500 1861.8011 10512.3423 6850.7929 84.7696 -81926.7099 767.0728 0.0000 0.0000 24559.2806 -37290.6505 312.1025 -61849.9311 -37106.4646 309.0046 43.1780 58.2896 349458.9653 24.6581 22.7714 LDB: ============= START OF LOAD BALANCING ============== 37056.5 LDB: ============== END OF LOAD BALANCING =============== 37056.5 LDB: =============== DONE WITH MIGRATION ================ 37056.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37056.9 LDB: Largest compute 2560 load 0.044383 is 13.5% of average load 0.328959 LDB: Average compute 0.012428 is 3.8% of average load 0.328959 LDB: TIME 37056.9 LOAD: AVG 0.328959 MAX 0.351053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37056.9 LOAD: AVG 0.328959 MAX 0.351053 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37056.9 LOAD: AVG 0.328959 MAX 0.348378 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37056.9 LDB: =============== DONE WITH MIGRATION ================ 37056.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42515000 432.803 298.397 265.67 298.397 79.2636 34.9717 265.67 34.9717 162.914 GPRESSURE: 42515000 374.172 270.424 285.153 418.66 143.131 -124.555 137.349 -93.9382 160.431 PRESSAVG: 42515000 1.3499 10.243 7.92004 10.243 -8.24969 -25.8832 7.92004 -25.8832 -7.09475 GPRESSAVG: 42515000 0.817956 10.1419 7.85456 11.0363 -6.95034 -26.1784 4.84633 -26.415 -4.76047 TIMING: 42515000 CPU: 37059.2, 0.00970059/step Wall: 37059.2, 0.00970059/step, 20.1691 hours remaining, 3932.921875 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: 42515000 1901.1305 10270.3601 6957.1417 80.5710 -81547.3204 751.4923 0.0000 0.0000 24147.9383 -37438.6865 306.8751 -61586.6248 -37255.9881 308.8900 224.9937 225.9114 351145.7657 -4.6648 -3.6310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42515000 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: 42515500 605.078 -294.588 0.4914 -294.588 -111.307 -117.122 0.4914 -117.122 -295.387 GPRESSURE: 42515500 551.976 -189.049 -92.004 -425.515 -19.8906 -85.4722 34.4451 -37.5308 -314.149 PRESSAVG: 42515500 67.1061 -28.0375 -34.8891 -28.0375 -21.2598 -27.4162 -34.8891 -27.4162 29.1363 GPRESSAVG: 42515500 67.1508 -25.7581 -33.8999 -28.2512 -21.2314 -26.6072 -32.2088 -27.5883 27.4321 TIMING: 42515500 CPU: 37064.1, 0.00978964/step Wall: 37064.1, 0.00978964/step, 20.3529 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42515500 1917.7084 10401.1168 6843.8190 84.0004 -81497.3866 749.2648 0.0000 0.0000 24496.4007 -37005.0764 311.3034 -61501.4771 -36826.6642 308.9652 66.1278 72.6455 352096.1009 24.9942 24.4505 PRESSURE: 42516000 -84.846 -29.1822 189.125 -29.1822 -377.963 5.53612 189.125 5.53612 -574.164 GPRESSURE: 42516000 -10.176 -11.7916 101.356 -31.805 -371.283 -135.999 160.153 -259.034 -533.333 PRESSAVG: 42516000 22.1562 -10.851 8.41731 -10.851 13.6675 3.56372 8.41731 3.56372 -24.9787 GPRESSAVG: 42516000 20.3728 -11.1812 8.29972 -9.40177 15.3821 3.31901 7.23339 2.05963 -26.1519 TIMING: 42516000 CPU: 37068.9, 0.00961959/step Wall: 37068.9, 0.00961959/step, 19.9981 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42516000 1958.8519 10339.3459 6890.2750 98.6160 -81557.4927 679.0173 0.0000 0.0000 24471.5166 -37119.8701 310.9872 -61591.3867 -36926.2534 310.8583 -345.6576 -304.9308 351152.9806 3.6150 3.2010 LDB: ============= START OF LOAD BALANCING ============== 37072 LDB: ============== END OF LOAD BALANCING =============== 37072 LDB: =============== DONE WITH MIGRATION ================ 37072 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37072.4 LDB: Largest compute 2465 load 0.043163 is 13.1% of average load 0.330096 LDB: Average compute 0.012388 is 3.8% of average load 0.330096 LDB: TIME 37072.4 LOAD: AVG 0.330096 MAX 0.358465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37072.4 LOAD: AVG 0.330096 MAX 0.358465 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37072.4 LOAD: AVG 0.330096 MAX 0.348666 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37072.4 LDB: =============== DONE WITH MIGRATION ================ 37072.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42516500 -128.597 -198.122 -186.954 -198.122 -34.4037 -260.56 -186.954 -260.56 -0.464422 GPRESSURE: 42516500 -174.78 -48.0362 -128.64 -250.881 100.501 -213.013 -266.278 -207.218 40.413 PRESSAVG: 42516500 -28.1979 -32.8033 -17.3989 -32.8033 65.3872 -35.0574 -17.3989 -35.0574 10.826 GPRESSAVG: 42516500 -27.8358 -32.9336 -14.108 -32.7444 66.1084 -34.9785 -18.8622 -33.3188 13.2672 TIMING: 42516500 CPU: 37073.7, 0.00961054/step Wall: 37073.7, 0.00961054/step, 19.9779 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42516500 1912.8251 10333.9133 6880.3539 100.6793 -81340.1861 601.2796 0.0000 0.0000 24391.5382 -37119.5968 309.9708 -61511.1350 -36950.3580 310.6332 -54.4885 -11.2887 352388.3550 16.0051 17.1799 PRESSURE: 42517000 69.8536 53.6963 9.87865 53.6963 -68.4185 298.003 9.87865 298.003 144.765 GPRESSURE: 42517000 61.8829 -86.3924 39.6712 -5.75876 -1.77706 345.775 -63.9734 343.327 130.506 PRESSAVG: 42517000 -17.4993 -22.2059 3.95797 -22.2059 23.0549 19.7596 3.95797 19.7596 9.90175 GPRESSAVG: 42517000 -16.3844 -23.0552 2.60532 -21.5174 23.6083 19.9158 5.06769 18.7844 10.6743 TIMING: 42517000 CPU: 37078.6, 0.00972797/step Wall: 37078.6, 0.00972797/step, 20.2207 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42517000 1879.1709 10389.5052 6878.5979 85.6025 -81517.4872 575.7321 0.0000 0.0000 24330.1456 -37378.7330 309.1907 -61708.8786 -37199.0507 309.6566 48.7334 63.5371 349259.4307 5.1524 5.9661 PRESSURE: 42517500 -215.943 152.554 -337.806 152.554 0.833637 238.642 -337.806 238.642 -498.917 GPRESSURE: 42517500 -156.123 163.787 -310.043 117.453 -76.7788 267.508 -265.078 143.097 -433.406 PRESSAVG: 42517500 -59.3068 0.0375696 0.817683 0.0375696 65.5194 -18.4692 0.817683 -18.4692 12.348 GPRESSAVG: 42517500 -59.3943 0.170298 2.04847 0.685014 66.6017 -19.6735 -0.225305 -20.1007 12.0652 TIMING: 42517500 CPU: 37083.4, 0.00970833/step Wall: 37083.4, 0.00970833/step, 20.1785 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42517500 1867.7777 10399.4067 6847.6150 90.8642 -81483.1168 473.5816 0.0000 0.0000 24305.8911 -37497.9805 308.8824 -61803.8716 -37325.7493 308.4447 -238.0088 -222.1026 349842.8824 6.1869 6.4242 LDB: ============= START OF LOAD BALANCING ============== 37087.5 LDB: ============== END OF LOAD BALANCING =============== 37087.5 LDB: =============== DONE WITH MIGRATION ================ 37087.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37087.9 LDB: Largest compute 2465 load 0.043239 is 13.1% of average load 0.331088 LDB: Average compute 0.012443 is 3.8% of average load 0.331088 LDB: TIME 37087.9 LOAD: AVG 0.331088 MAX 0.361002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37087.9 LOAD: AVG 0.331088 MAX 0.361002 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37087.9 LOAD: AVG 0.331088 MAX 0.350771 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37087.9 LDB: =============== DONE WITH MIGRATION ================ 37087.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42518000 -30.7835 -409.743 -17.5447 -409.743 -95.2081 -21.7842 -17.5447 -21.7842 177.667 GPRESSURE: 42518000 -111.674 -193.61 16.7038 -217.163 -5.05405 -116.416 -274.605 14.7811 205.476 PRESSAVG: 42518000 -45.0725 -23.5837 34.8856 -23.5837 57.0462 -0.258711 34.8856 -0.258711 -9.71304 GPRESSAVG: 42518000 -47.0106 -22.2901 35.3371 -22.0978 56.8903 -2.90152 35.2207 1.01669 -11.1849 TIMING: 42518000 CPU: 37088.3, 0.00969034/step Wall: 37088.3, 0.00969034/step, 20.1398 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42518000 1909.1903 10348.3614 6890.3127 90.3557 -81613.6663 615.9572 0.0000 0.0000 24302.8018 -37456.6873 308.8432 -61759.4890 -37285.4437 308.4369 17.2251 29.5825 350482.8049 0.7535 -0.4351 PRESSURE: 42518500 135.171 -118.453 172.847 -118.453 551.786 -517.021 172.847 -517.021 12.7459 GPRESSURE: 42518500 69.3006 -419.654 93.1852 54.1839 519.781 -352.537 -230.54 -247.903 118.664 PRESSAVG: 42518500 -73.721 -60.2527 41.7592 -60.2527 10.5491 -40.2524 41.7592 -40.2524 2.19581 GPRESSAVG: 42518500 -72.1606 -59.6984 40.8016 -61.139 9.57232 -41.2776 40.1159 -40.8163 2.70575 TIMING: 42518500 CPU: 37093.1, 0.00962052/step Wall: 37093.1, 0.00962052/step, 19.9933 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42518500 1935.1642 10391.0674 6871.8605 94.1455 -81971.8641 1068.5332 0.0000 0.0000 24546.8519 -37064.2415 311.9446 -61611.0934 -36886.9084 309.6868 233.2343 235.9153 349910.1531 -20.3254 -19.9608 PRESSURE: 42519000 -44.0994 -386.904 331.433 -386.904 322.055 -63.5978 331.433 -63.5978 546.405 GPRESSURE: 42519000 -69.5812 -126.081 309.16 -373.563 376.946 -60.3486 208.572 -64.8594 563.037 PRESSAVG: 42519000 -9.75657 -38.8331 11.8016 -38.8331 -18.7755 -33.2749 11.8016 -33.2749 12.5185 GPRESSAVG: 42519000 -10.5198 -37.3391 11.4129 -38.0176 -18.6373 -35.2095 10.0049 -31.1781 12.1092 TIMING: 42519000 CPU: 37097.9, 0.00956015/step Wall: 37097.9, 0.00956015/step, 19.8665 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42519000 1840.3431 10325.2191 6870.0388 108.0392 -81558.4149 776.9157 0.0000 0.0000 24517.4732 -37120.3859 311.5712 -61637.8591 -36937.2454 309.9749 274.7870 290.1340 351441.8033 -5.3379 -5.6827 LDB: ============= START OF LOAD BALANCING ============== 37102.9 LDB: ============== END OF LOAD BALANCING =============== 37102.9 LDB: =============== DONE WITH MIGRATION ================ 37102.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37103.3 LDB: Largest compute 78 load 0.043464 is 13.2% of average load 0.329580 LDB: Average compute 0.012471 is 3.8% of average load 0.329580 LDB: TIME 37103.3 LOAD: AVG 0.32958 MAX 0.365895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37103.3 LOAD: AVG 0.32958 MAX 0.365895 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37103.3 LOAD: AVG 0.32958 MAX 0.347725 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37103.3 LDB: =============== DONE WITH MIGRATION ================ 37103.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42519500 17.2914 -77.3086 260.249 -77.3086 -240.664 154.851 260.249 154.851 180.931 GPRESSURE: 42519500 140.225 100.218 296.128 -141.523 -321.539 189.011 289.963 108.387 183.904 PRESSAVG: 42519500 3.62024 -43.0311 52.6568 -43.0311 8.12935 -1.36069 52.6568 -1.36069 -24.3081 GPRESSAVG: 42519500 3.42632 -41.5529 52.6927 -44.2059 7.98102 -1.4047 54.7037 -3.61244 -23.4732 TIMING: 42519500 CPU: 37102.7, 0.00960789/step Wall: 37102.7, 0.00960789/step, 19.9644 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42519500 1920.2560 10410.6173 6879.0287 92.8646 -81718.9083 929.1468 0.0000 0.0000 24371.3935 -37115.6015 309.7148 -61486.9950 -36933.3559 310.2718 -14.1471 0.8630 349860.9111 -4.1862 -4.0220 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 -271.539 36.7514 -73.874 36.7514 298.753 -98.7113 -73.874 -98.7113 186.179 GPRESSURE: 42520000 -137.351 7.68542 -64.2156 -5.29721 271.149 -193.407 -44.8983 -22.0364 156.825 PRESSAVG: 42520000 -4.80284 2.60267 37.2538 2.60267 18.7101 8.44575 37.2538 8.44575 -20.8711 GPRESSAVG: 42520000 -6.40357 1.94403 36.4465 2.0837 18.2245 8.11839 37.3837 10.2056 -19.9096 TIMING: 42520000 CPU: 37107.5, 0.00966923/step Wall: 37107.5, 0.00966923/step, 20.0905 hours remaining, 3932.921875 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: 42520000 1931.4139 10422.6374 6866.0524 90.7342 -81365.2741 617.9572 0.0000 0.0000 24478.0822 -36958.3968 311.0707 -61436.4790 -36772.1600 310.9263 71.1309 96.8742 351779.6298 -2.3213 -2.6962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42520000 PRESSURE: 42520500 154.638 0.547843 292.96 0.547843 36.9484 -179.695 292.96 -179.695 133.362 GPRESSURE: 42520500 110.221 2.53697 264.662 -13.9361 79.0923 -143.814 328.691 -203.234 163.98 PRESSAVG: 42520500 -60.8757 -6.9935 38.073 -6.9935 58.3354 18.1772 38.073 18.1772 -9.98838 GPRESSAVG: 42520500 -61.0284 -4.48706 39.3991 -7.1777 57.24 16.4632 37.0346 20.0401 -10.3318 TIMING: 42520500 CPU: 37112.3, 0.00965632/step Wall: 37112.3, 0.00965632/step, 20.0623 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42520500 1865.0249 10284.8538 6859.8204 101.5440 -81263.5919 577.2949 0.0000 0.0000 24469.2729 -37105.7811 310.9587 -61575.0540 -36927.0222 310.1257 108.3161 117.7643 351085.7430 -4.1762 -4.7067 LDB: ============= START OF LOAD BALANCING ============== 37118.3 LDB: ============== END OF LOAD BALANCING =============== 37118.3 LDB: =============== DONE WITH MIGRATION ================ 37118.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37118.7 LDB: Largest compute 2677 load 0.040837 is 12.4% of average load 0.330343 LDB: Average compute 0.012417 is 3.8% of average load 0.330343 LDB: TIME 37118.7 LOAD: AVG 0.330343 MAX 0.356102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37118.7 LOAD: AVG 0.330343 MAX 0.356102 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37118.7 LOAD: AVG 0.330343 MAX 0.349843 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37118.7 LDB: =============== DONE WITH MIGRATION ================ 37118.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42521000 -22.3645 363.729 -4.78677 363.729 -402.025 -388.715 -4.78677 -388.715 534.868 GPRESSURE: 42521000 36.7707 321.976 5.72955 338.769 -338.104 -368.106 170.872 -28.6738 551.544 PRESSAVG: 42521000 -40.2529 23.5964 25.4188 23.5964 80.5995 -73.7868 25.4188 -73.7868 -7.20397 GPRESSAVG: 42521000 -40.246 22.5078 25.534 24.1184 78.8528 -72.566 26.6872 -72.9021 -8.32586 TIMING: 42521000 CPU: 37117.1, 0.00960974/step Wall: 37117.1, 0.00960974/step, 19.9642 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42521000 1941.8642 10409.8057 6879.6908 98.5189 -81800.9903 861.4961 0.0000 0.0000 24532.5410 -37077.0735 311.7627 -61609.6145 -36900.5418 309.4630 36.8262 83.4035 351538.0879 11.0475 10.0936 PRESSURE: 42521500 -22.2659 35.2329 353.159 35.2329 -324.255 131.364 353.159 131.364 -143.206 GPRESSURE: 42521500 -95.4466 -6.08921 300.405 48.5154 -157.734 -39.848 421.351 205.323 -189.499 PRESSAVG: 42521500 -11.8756 26.3388 18.8708 26.3388 30.7452 35.1987 18.8708 35.1987 13.8497 GPRESSAVG: 42521500 -10.9595 26.595 18.0452 27.0608 30.3575 35.1671 18.3748 33.5144 12.4791 TIMING: 42521500 CPU: 37121.9, 0.00965234/step Wall: 37121.9, 0.00965234/step, 20.0514 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42521500 1899.0046 10452.0977 6866.1825 79.8654 -81511.6302 656.5793 0.0000 0.0000 24437.4228 -37120.4778 310.5539 -61557.9006 -36946.0062 310.0474 -163.2426 -147.5596 350731.5567 10.9064 10.6257 PRESSURE: 42522000 331.16 263.799 155.445 263.799 359.304 270.691 155.445 270.691 121.837 GPRESSURE: 42522000 485.547 397.57 191.678 56.1278 408.756 375.917 118.464 150.744 13.4753 PRESSAVG: 42522000 36.8388 15.1952 -21.6918 15.1952 9.77032 51.1481 -21.6918 51.1481 -5.14215 GPRESSAVG: 42522000 36.9776 15.8158 -20.2578 15.0387 8.41566 51.8684 -23.1119 49.4927 -3.85673 TIMING: 42522000 CPU: 37126.8, 0.00970226/step Wall: 37126.8, 0.00970226/step, 20.1538 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42522000 1946.2731 10369.5850 6878.1232 82.4717 -81318.7781 762.7220 0.0000 0.0000 24181.4019 -37098.2013 307.3004 -61279.6031 -36924.5154 310.4850 270.7669 302.5930 350626.6240 13.8223 13.8455 PRESSURE: 42522500 -36.289 -47.4384 -103.504 -47.4384 -111.015 322.691 -103.504 322.691 -227.359 GPRESSURE: 42522500 -54.7677 -53.1083 -214.686 -156.567 -16.1982 337.857 -33.4907 207.174 -222.928 PRESSAVG: 42522500 41.6376 -41.0254 -11.0981 -41.0254 31.9576 45.0958 -11.0981 45.0958 11.2162 GPRESSAVG: 42522500 40.6428 -41.2919 -11.2783 -41.4474 32.7233 45.9146 -9.0535 47.4448 11.5362 TIMING: 42522500 CPU: 37131.7, 0.00972264/step Wall: 37131.7, 0.00972264/step, 20.1947 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42522500 1895.8712 10364.6619 6878.8906 81.6438 -81255.5986 689.4959 0.0000 0.0000 24000.9445 -37344.0907 305.0071 -61345.0351 -37174.2733 308.9352 -124.8875 -97.9647 351115.7201 28.2705 28.3008 LDB: ============= START OF LOAD BALANCING ============== 37133.8 LDB: ============== END OF LOAD BALANCING =============== 37133.8 LDB: =============== DONE WITH MIGRATION ================ 37133.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37134.2 LDB: Largest compute 2656 load 0.040634 is 12.4% of average load 0.327438 LDB: Average compute 0.012407 is 3.8% of average load 0.327438 LDB: TIME 37134.2 LOAD: AVG 0.327438 MAX 0.352114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37134.2 LOAD: AVG 0.327438 MAX 0.352114 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37134.2 LOAD: AVG 0.327438 MAX 0.34645 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37134.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37134.3 PRESSURE: 42523000 -304.405 -339.985 425.398 -339.985 511.572 -78.4519 425.398 -78.4519 -464.094 GPRESSURE: 42523000 -287.685 -273.097 331.314 -221.688 473.538 -181.741 333.846 -6.32762 -422.921 PRESSAVG: 42523000 -36.7766 -33.3286 7.70824 -33.3286 -17.6796 -75.0014 7.70824 -75.0014 15.6453 GPRESSAVG: 42523000 -36.491 -34.6238 7.13347 -32.8232 -17.461 -75.8646 8.08284 -74.8919 15.8975 TIMING: 42523000 CPU: 37136.5, 0.00965953/step Wall: 37136.5, 0.00965953/step, 20.0623 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42523000 1869.9937 10339.2791 6894.8359 101.9965 -81299.2154 425.9648 0.0000 0.0000 24480.4964 -37186.6490 311.1013 -61667.1454 -37008.1899 309.0319 -85.6423 -79.0228 351412.7785 -12.9370 -12.6849 PRESSURE: 42523500 -463.351 80.3931 124.211 80.3931 126.794 -43.4524 124.211 -43.4524 788.657 GPRESSURE: 42523500 -422.548 55.5608 200.702 226.523 203.382 -25.8832 206.475 -76.0814 715.379 PRESSAVG: 42523500 39.891 -35.2593 19.2873 -35.2593 0.326862 -14.8601 19.2873 -14.8601 -15.531 GPRESSAVG: 42523500 41.3597 -33.1974 20.3168 -36.0068 -0.433438 -14.7993 19.9302 -15.6209 -16.7845 TIMING: 42523500 CPU: 37141.3, 0.00966974/step Wall: 37141.3, 0.00966974/step, 20.0822 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42523500 1935.7620 10382.3795 6930.7557 76.8079 -81400.7356 589.4248 0.0000 0.0000 24208.7450 -37276.8606 307.6479 -61485.6057 -37097.7180 309.2485 150.7000 165.4043 350510.4643 8.2290 8.0473 PRESSURE: 42524000 137.18 -151.88 -113.889 -151.88 -117.246 -1.95121 -113.889 -1.95121 4.71084 GPRESSURE: 42524000 270.356 -86.3184 -101.231 -45.2228 -138.65 4.20365 -368.297 100.542 -75.9633 PRESSAVG: 42524000 -8.95285 -37.1486 9.24843 -37.1486 -49.4957 -21.9635 9.24843 -21.9635 20.0374 GPRESSAVG: 42524000 -8.35034 -37.6253 11.282 -36.7964 -49.5696 -24.0652 9.14 -20.2695 21.293 TIMING: 42524000 CPU: 37146.1, 0.00961792/step Wall: 37146.1, 0.00961792/step, 19.9732 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42524000 1960.0723 10330.6812 6930.4705 87.4952 -81565.4386 720.4739 0.0000 0.0000 24332.4152 -37203.8304 309.2195 -61536.2456 -37025.0674 309.4193 8.2149 18.5810 350070.2254 -12.8037 -12.2090 LDB: ============= START OF LOAD BALANCING ============== 37149.3 LDB: ============== END OF LOAD BALANCING =============== 37149.3 LDB: =============== DONE WITH MIGRATION ================ 37149.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37149.7 LDB: Largest compute 2560 load 0.043127 is 13.1% of average load 0.330206 LDB: Average compute 0.012488 is 3.8% of average load 0.330206 LDB: TIME 37149.7 LOAD: AVG 0.330206 MAX 0.358727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37149.7 LOAD: AVG 0.330206 MAX 0.358727 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37149.7 LOAD: AVG 0.330206 MAX 0.349542 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37149.7 LDB: =============== DONE WITH MIGRATION ================ 37149.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42524500 91.5944 -153.192 135.416 -153.192 -83.6271 -286.743 135.416 -286.743 -154.199 GPRESSURE: 42524500 15.237 -68.2798 298.324 90.849 -68.1475 -200.793 177.372 -322.604 -128.237 PRESSAVG: 42524500 32.1631 -25.2567 11.8913 -25.2567 -34.934 -30.3819 11.8913 -30.3819 -40.1104 GPRESSAVG: 42524500 31.6929 -25.1562 10.1933 -25.1812 -35.2982 -29.1487 13.7281 -31.782 -39.9714 TIMING: 42524500 CPU: 37151, 0.00963968/step Wall: 37151, 0.00963967/step, 20.0171 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42524500 1856.1017 10262.2705 6838.3630 99.9407 -81436.4148 517.1258 0.0000 0.0000 24361.9077 -37500.7055 309.5943 -61862.6132 -37309.2175 309.3823 -48.7438 -60.3826 349192.1423 -14.2938 -14.5256 PRESSURE: 42525000 468.839 167.169 -16.5099 167.169 -22.6652 25.6698 -16.5099 25.6698 -249.235 GPRESSURE: 42525000 570.612 52.8896 -193.409 350.077 -93.1857 -125.627 -7.81962 106.168 -206.375 PRESSAVG: 42525000 -15.2898 30.5657 14.5776 30.5657 -34.4985 -13.6009 14.5776 -13.6009 -13.7022 GPRESSAVG: 42525000 -16.7442 29.7823 14.2824 33.0089 -31.4472 -13.7145 14.01 -12.9483 -15.8481 TIMING: 42525000 CPU: 37155.8, 0.00964955/step Wall: 37155.8, 0.00964955/step, 20.0362 hours remaining, 3932.921875 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: 42525000 1865.7221 10432.9545 6887.1483 96.7915 -81456.7806 534.9365 0.0000 0.0000 24147.6034 -37491.6244 306.8709 -61639.2277 -37314.4573 308.5263 65.6463 90.3502 349847.8971 -21.1635 -21.3465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42525000 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: 42525500 -248.873 120.943 275.305 120.943 159.619 188.577 275.305 188.577 -303.856 GPRESSURE: 42525500 -71.7279 28.9204 310.402 90.7244 -11.2439 290.015 137.301 246.836 -289.305 PRESSAVG: 42525500 -46.8995 -4.17619 37.2449 -4.17619 -4.86246 42.3239 37.2449 42.3239 5.97302 GPRESSAVG: 42525500 -46.4006 -3.20485 37.05 -4.40849 -6.03899 42.3942 38.2575 40.227 5.965 TIMING: 42525500 CPU: 37160.7, 0.00982286/step Wall: 37160.7, 0.00982286/step, 20.3947 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42525500 1885.1566 10526.5269 6950.1267 87.5165 -81440.0686 659.7764 0.0000 0.0000 24562.4957 -36768.4697 312.1434 -61330.9654 -36593.4408 310.5004 -131.0368 -124.0922 350384.1900 -15.2630 -15.4915 LDB: ============= START OF LOAD BALANCING ============== 37164.8 LDB: ============== END OF LOAD BALANCING =============== 37164.8 LDB: =============== DONE WITH MIGRATION ================ 37164.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37165.2 LDB: Largest compute 78 load 0.044171 is 13.4% of average load 0.330331 LDB: Average compute 0.012447 is 3.8% of average load 0.330331 LDB: TIME 37165.2 LOAD: AVG 0.330331 MAX 0.360924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37165.2 LOAD: AVG 0.330331 MAX 0.360924 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37165.2 LOAD: AVG 0.330331 MAX 0.349949 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37165.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37165.2 PRESSURE: 42526000 -288.124 -32.6907 123.153 -32.6907 129.171 -232.589 123.153 -232.589 -687.59 GPRESSURE: 42526000 -218.191 -55.4462 158.179 -146.619 112.733 -224.464 39.9082 -392.802 -617.964 PRESSAVG: 42526000 108.994 -23.6964 63.983 -23.6964 -90.4702 -23.9136 63.983 -23.9136 6.77469 GPRESSAVG: 42526000 108.175 -21.2994 63.112 -24.4265 -90.2755 -25.5341 63.9467 -22.8564 7.36943 TIMING: 42526000 CPU: 37165.6, 0.0097655/step Wall: 37165.6, 0.0097655/step, 20.2743 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42526000 1868.8143 10390.6181 6900.6256 84.3821 -81457.7492 741.0193 0.0000 0.0000 24714.1148 -36758.1751 314.0702 -61472.2899 -36580.2001 312.5422 -282.1809 -241.1408 351902.6144 8.4328 8.4229 PRESSURE: 42526500 203.585 49.6259 -216.69 49.6259 649.965 151.982 -216.69 151.982 314.8 GPRESSURE: 42526500 325.05 88.7164 -190.904 209.914 688.991 -18.7312 -322.08 82.2074 193.623 PRESSAVG: 42526500 26.9966 -48.7696 43.0688 -48.7696 55.3369 -6.16693 43.0688 -6.16693 5.79203 GPRESSAVG: 42526500 27.1313 -50.7699 43.949 -47.5172 54.8781 -4.87686 42.6601 -5.73207 5.05462 TIMING: 42526500 CPU: 37170.4, 0.00967524/step Wall: 37170.4, 0.00967524/step, 20.0855 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42526500 1883.2504 10570.4848 6908.6670 84.3149 -81572.2066 813.6668 0.0000 0.0000 24499.7200 -36812.1028 311.3456 -61311.8228 -36630.2996 312.5041 389.4497 402.5545 351310.0939 29.3752 29.0213 PRESSURE: 42527000 -114.268 69.3407 74.9109 69.3406 -139.81 -33.6617 74.9109 -33.6617 32.2067 GPRESSURE: 42527000 -153.904 -86.6342 72.6952 6.1494 -6.00204 42.1513 11.5256 -69.6154 13.8447 PRESSAVG: 42527000 42.0953 -20.8641 33.1781 -20.8641 -32.7299 -13.368 33.1781 -13.368 39.9466 GPRESSAVG: 42527000 42.2029 -20.4558 33.4287 -23.1736 -33.0381 -14.0069 31.9451 -13.1844 41.4204 TIMING: 42527000 CPU: 37175.3, 0.00973792/step Wall: 37175.3, 0.00973792/step, 20.2143 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42527000 1928.3290 10439.4501 6903.6993 84.6589 -81346.4890 600.3356 0.0000 0.0000 24629.4030 -36760.6131 312.9937 -61390.0161 -36577.6835 311.5911 -73.9573 -48.6870 352185.3513 16.4373 16.8617 LDB: ============= START OF LOAD BALANCING ============== 37180.4 LDB: ============== END OF LOAD BALANCING =============== 37180.4 LDB: =============== DONE WITH MIGRATION ================ 37180.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37180.8 LDB: Largest compute 78 load 0.041760 is 12.6% of average load 0.330183 LDB: Average compute 0.012491 is 3.8% of average load 0.330183 LDB: TIME 37180.8 LOAD: AVG 0.330183 MAX 0.35376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37180.8 LOAD: AVG 0.330183 MAX 0.35376 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37180.8 LOAD: AVG 0.330183 MAX 0.348767 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37180.8 LDB: =============== DONE WITH MIGRATION ================ 37180.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42527500 -309.946 171.303 228.912 171.303 203.846 -190.188 228.912 -190.188 195.501 GPRESSURE: 42527500 -164.348 129.206 429.596 83.0138 77.7415 -185.025 315.667 -164.109 203.742 PRESSAVG: 42527500 -0.744796 30.5608 21.5218 30.5608 29.8304 6.53827 21.5218 6.53827 18.4911 GPRESSAVG: 42527500 -1.93854 31.5886 21.1222 29.1512 30.2639 7.41134 20.9309 8.34232 19.1154 TIMING: 42527500 CPU: 37180.2, 0.00977486/step Wall: 37180.2, 0.00977486/step, 20.2896 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42527500 1914.5039 10420.9738 6871.6621 92.2572 -81678.0788 783.5377 0.0000 0.0000 24587.8755 -37007.2686 312.4659 -61595.1441 -36821.2109 311.5753 29.8002 39.0454 349932.2901 15.8589 15.8136 PRESSURE: 42528000 298.193 -116.079 -172.27 -116.079 132.829 242.885 -172.27 242.885 322.841 GPRESSURE: 42528000 244.115 -185.34 -191.314 -180.918 137.717 335.138 -117.706 186.319 448.043 PRESSAVG: 42528000 8.67016 12.468 34.5106 12.468 28.4806 -16.2887 34.5106 -16.2887 -17.3807 GPRESSAVG: 42528000 9.03434 11.366 32.7081 13.366 28.7173 -16.0536 34.1661 -16.2525 -17.4025 TIMING: 42528000 CPU: 37185.1, 0.00978556/step Wall: 37185.1, 0.00978556/step, 20.3105 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42528000 1859.7182 10483.3109 6919.9940 81.4294 -81658.5379 620.3708 0.0000 0.0000 24330.3968 -37363.3178 309.1938 -61693.7146 -37191.4122 309.6551 251.2876 276.6249 348285.5379 6.5900 6.7831 PRESSURE: 42528500 -75.841 -175.229 54.0368 -175.229 166.686 215.413 54.0368 215.413 -100.426 GPRESSURE: 42528500 -64.3022 -230.705 94.7532 -272.05 252.693 93.3837 53.3087 256.388 -146.484 PRESSAVG: 42528500 26.3971 -39.1536 59.1689 -39.1536 -23.4028 -20.743 59.1689 -20.743 25.672 GPRESSAVG: 42528500 26.486 -39.5422 58.1259 -41.3985 -22.2075 -20.4233 60.2236 -20.483 23.504 TIMING: 42528500 CPU: 37189.9, 0.00977506/step Wall: 37189.9, 0.00977506/step, 20.2873 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42528500 1881.7780 10412.5910 6857.7232 92.7838 -81503.4113 609.1853 0.0000 0.0000 24484.5090 -37164.8410 311.1523 -61649.3500 -36987.4526 309.8566 -3.1937 13.9689 350885.7572 9.5554 9.2608 LDB: ============= START OF LOAD BALANCING ============== 37196.1 LDB: ============== END OF LOAD BALANCING =============== 37196.1 LDB: =============== DONE WITH MIGRATION ================ 37196.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37196.5 LDB: Largest compute 2465 load 0.046363 is 14.1% of average load 0.328249 LDB: Average compute 0.012404 is 3.8% of average load 0.328249 LDB: TIME 37196.5 LOAD: AVG 0.328249 MAX 0.352017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37196.5 LOAD: AVG 0.328249 MAX 0.352017 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37196.5 LOAD: AVG 0.328249 MAX 0.347583 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37196.5 LDB: =============== DONE WITH MIGRATION ================ 37196.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42529000 266.969 66.0139 -345.225 66.0139 118.17 46.2451 -345.225 46.2451 158.016 GPRESSURE: 42529000 255.052 71.5619 -366.27 -2.50654 195.169 -17.1629 -109.742 39.8542 145.771 PRESSAVG: 42529000 14.0927 -49.1514 -57.8754 -49.1514 -43.3608 -35.3464 -57.8754 -35.3464 11.0818 GPRESSAVG: 42529000 13.8655 -48.7568 -58.6771 -47.6226 -42.3941 -35.0554 -58.3843 -35.9281 10.8698 TIMING: 42529000 CPU: 37194.9, 0.00987294/step Wall: 37194.9, 0.00987294/step, 20.4891 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42529000 1935.5166 10422.3475 6946.7435 76.8767 -81828.4099 921.8142 0.0000 0.0000 24354.1275 -37170.9840 309.4954 -61525.1115 -37004.4385 309.9118 181.0516 198.6640 351812.4480 -6.0621 -5.8863 PRESSURE: 42529500 -378.357 -167.593 301.041 -167.593 -232.043 144.731 301.041 144.731 -22.5687 GPRESSURE: 42529500 -354.548 -274.825 290.546 -178.213 -222.848 301.439 340.311 73.1544 -46.6776 PRESSAVG: 42529500 30.3675 -3.98394 9.58122 -3.98394 -8.66722 10.778 9.58122 10.778 -40.3472 GPRESSAVG: 42529500 31.1605 -4.14593 8.87946 -2.72538 -9.55145 8.69173 8.48307 13.9897 -40.7864 TIMING: 42529500 CPU: 37199.7, 0.00971113/step Wall: 37199.7, 0.00971113/step, 20.1519 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42529500 1926.4396 10483.4367 6921.8310 93.5442 -81205.3440 475.7702 0.0000 0.0000 24153.0028 -37151.3196 306.9395 -61304.3223 -36966.3564 309.8035 -210.9895 -208.0244 350950.1230 -6.2156 -6.3925 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 304.968 -298.97 78.0355 -298.97 101.19 46.7659 78.0355 46.7659 512.531 GPRESSURE: 42530000 377.172 -306.216 -51.1927 -117.561 154.074 -121.336 81.839 84.2344 389.011 PRESSAVG: 42530000 42.4537 -4.20287 -9.30269 -4.20287 -70.411 -21.9304 -9.30269 -21.9304 -1.72329 GPRESSAVG: 42530000 41.7962 -4.58441 -9.78282 -3.44566 -68.5311 -21.9936 -9.22189 -20.7597 -2.50077 TIMING: 42530000 CPU: 37204.6, 0.00976258/step Wall: 37204.6, 0.00976258/step, 20.2573 hours remaining, 3932.921875 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: 42530000 1876.0048 10368.9753 6879.6569 87.3454 -81441.2862 917.4023 0.0000 0.0000 24480.7702 -36831.1311 311.1048 -61311.9013 -36661.1217 309.4763 306.2297 306.7522 351169.2001 -9.8935 -9.7452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42530000 PRESSURE: 42530500 233.453 -50.2986 -111.388 -50.2986 -393.568 -48.5655 -111.388 -48.5655 -117.215 GPRESSURE: 42530500 251.126 -79.751 -86.44 -112.305 -303.465 64.3686 -74.8079 47.1356 -148.967 PRESSAVG: 42530500 54.2859 -15.3856 -17.5985 -15.3856 -50.2014 -8.62045 -17.5985 -8.62045 -12.864 GPRESSAVG: 42530500 54.5391 -15.4863 -18.5139 -17.9347 -50.525 -10.2644 -15.8946 -9.65644 -13.5713 TIMING: 42530500 CPU: 37209.5, 0.00970236/step Wall: 37209.5, 0.00970236/step, 20.131 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42530500 1890.8806 10516.4434 6878.7432 104.1647 -81422.1128 592.3164 0.0000 0.0000 24532.4047 -36907.1598 311.7610 -61439.5645 -36731.2100 311.0089 -92.4434 -67.1018 351536.6619 -2.9265 -3.1857 LDB: ============= START OF LOAD BALANCING ============== 37211.7 LDB: ============== END OF LOAD BALANCING =============== 37211.7 LDB: =============== DONE WITH MIGRATION ================ 37211.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37212 LDB: Largest compute 78 load 0.043912 is 13.3% of average load 0.329252 LDB: Average compute 0.012389 is 3.8% of average load 0.329252 LDB: TIME 37212.1 LOAD: AVG 0.329252 MAX 0.355432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37212.1 LOAD: AVG 0.329252 MAX 0.355432 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37212.1 LOAD: AVG 0.329252 MAX 0.348046 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37212.1 LDB: =============== DONE WITH MIGRATION ================ 37212.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42531000 357.438 233.773 -289.768 233.773 143.177 51.2179 -289.768 51.2179 -64.5162 GPRESSURE: 42531000 305.638 243.671 -340.737 395.514 86.9636 -20.5737 -254.026 39.7948 172.734 PRESSAVG: 42531000 -40.3327 18.422 23.3038 18.422 2.13587 46.477 23.3038 46.477 -24.9883 GPRESSAVG: 42531000 -41.3436 16.7065 23.5948 18.5673 2.64884 45.8544 22.7057 45.9992 -24.9569 TIMING: 42531000 CPU: 37214.3, 0.00961464/step Wall: 37214.3, 0.00961464/step, 19.9477 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42531000 1869.7974 10513.0295 6894.0040 84.7789 -81606.3121 855.4710 0.0000 0.0000 24579.3437 -36809.8876 312.3575 -61389.2313 -36627.5319 311.6634 145.3662 188.4451 351826.4413 -21.0617 -21.2172 PRESSURE: 42531500 -520.121 -54.563 76.8421 -54.563 -349.942 -184.613 76.8421 -184.613 -127.206 GPRESSURE: 42531500 -461.228 -76.1421 100.381 -53.7674 -339.551 -150.115 78.6026 -135.502 -119.847 PRESSAVG: 42531500 -9.17891 -7.43167 -16.185 -7.43167 24.2849 8.94189 -16.185 8.94189 -23.3828 GPRESSAVG: 42531500 -8.63613 -5.1477 -15.7275 -9.42098 24.1251 7.17874 -18.255 9.42698 -24.0541 TIMING: 42531500 CPU: 37219.1, 0.00961022/step Wall: 37219.1, 0.00961023/step, 19.9372 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42531500 1878.8884 10531.2256 6959.2144 86.0085 -81003.6640 346.9056 0.0000 0.0000 24345.6848 -36855.7367 309.3881 -61201.4215 -36673.8503 311.8493 -332.4228 -306.8751 352476.6066 -2.7589 -2.8551 PRESSURE: 42532000 390.066 -164.491 251.004 -164.491 -355.58 -91.546 251.004 -91.546 -35.43 GPRESSURE: 42532000 394.37 -203.69 171.014 -194.829 -178.401 -87.7149 375.657 -151.581 -161.593 PRESSAVG: 42532000 13.8665 -27.7349 -13.518 -27.7349 -34.148 -11.9768 -13.518 -11.9768 3.39671 GPRESSAVG: 42532000 13.7645 -30.9305 -13.6187 -25.0231 -34.3831 -12.4454 -14.0902 -11.6099 3.6662 TIMING: 42532000 CPU: 37223.9, 0.00962071/step Wall: 37223.9, 0.00962071/step, 19.9576 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42532000 1909.4692 10602.0027 6934.9396 88.1356 -81492.0814 686.3108 0.0000 0.0000 24310.2466 -36960.9769 308.9378 -61271.2235 -36791.7997 311.4761 -0.3147 18.1253 351407.6340 -5.6283 -5.6508 LDB: ============= START OF LOAD BALANCING ============== 37227.1 LDB: ============== END OF LOAD BALANCING =============== 37227.1 LDB: =============== DONE WITH MIGRATION ================ 37227.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37227.4 LDB: Largest compute 2465 load 0.042525 is 12.9% of average load 0.328851 LDB: Average compute 0.012425 is 3.8% of average load 0.328851 LDB: TIME 37227.4 LOAD: AVG 0.328851 MAX 0.356005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37227.4 LOAD: AVG 0.328851 MAX 0.356005 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37227.4 LOAD: AVG 0.328851 MAX 0.34831 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37227.4 LDB: =============== DONE WITH MIGRATION ================ 37227.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42532500 -681.21 -192.38 -227.748 -192.38 433.159 -53.1671 -227.748 -53.1671 -756.277 GPRESSURE: 42532500 -558.635 -161.369 -248.493 -221.317 283.43 -122.418 -239.349 9.47847 -630.734 PRESSAVG: 42532500 85.4065 -28.3496 5.44733 -28.3496 -27.0776 -25.0149 5.44733 -25.0149 -30.3821 GPRESSAVG: 42532500 87.1136 -28.9691 5.33352 -29.6007 -28.5228 -24.1372 6.683 -22.8074 -30.5373 TIMING: 42532500 CPU: 37228.7, 0.00967457/step Wall: 37228.7, 0.00967457/step, 20.068 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42532500 1938.9686 10389.3124 6935.3083 85.7730 -81211.8849 384.1775 0.0000 0.0000 24568.4288 -36909.9164 312.2188 -61478.3451 -36724.5431 311.5378 -334.7759 -301.9797 350432.2977 9.3156 9.3512 PRESSURE: 42533000 53.4204 -70.4724 30.2555 -70.4724 -214.088 134.235 30.2555 134.235 -385.689 GPRESSURE: 42533000 17.1276 -70.9792 -141.621 -2.25094 -194.402 220.065 -52.4323 112.615 -366.834 PRESSAVG: 42533000 56.757 -10.4631 6.40931 -10.4631 10.8043 -53.3115 6.40931 -53.3115 7.85986 GPRESSAVG: 42533000 53.4262 -9.98299 5.01992 -11.3115 10.8882 -52.2678 5.46285 -55.8702 9.53477 TIMING: 42533000 CPU: 37233.6, 0.00966208/step Wall: 37233.6, 0.00966208/step, 20.0408 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42533000 1950.8115 10414.3701 6984.9185 93.5218 -81300.9565 501.2135 0.0000 0.0000 24431.1399 -36924.9813 310.4741 -61356.1212 -36743.3918 310.1370 -182.1189 -181.3696 351233.9677 25.1404 24.6164 PRESSURE: 42533500 763.412 104.876 -41.4679 104.876 123.055 7.79828 -41.4679 7.79828 357.086 GPRESSURE: 42533500 720.673 80.2284 103.291 -13.7556 207.596 9.30153 -96.9377 129.425 319.692 PRESSAVG: 42533500 69.9606 -20.809 -22.4469 -20.809 -70.4301 -1.28086 -22.4469 -1.28086 -2.16826 GPRESSAVG: 42533500 67.6049 -20.758 -22.2742 -22.6105 -71.0275 -1.8505 -22.9867 -2.04318 -0.862742 TIMING: 42533500 CPU: 37238.4, 0.0096213/step Wall: 37238.4, 0.0096213/step, 19.9549 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42533500 1949.1758 10348.0838 6962.0781 81.0500 -81675.8839 941.2139 0.0000 0.0000 24441.6429 -36952.6394 310.6076 -61394.2823 -36777.8952 310.5321 414.5178 415.9872 349901.9143 -0.8793 -1.4285 LDB: ============= START OF LOAD BALANCING ============== 37242.5 LDB: ============== END OF LOAD BALANCING =============== 37242.5 LDB: =============== DONE WITH MIGRATION ================ 37242.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37242.9 LDB: Largest compute 232 load 0.040804 is 12.4% of average load 0.329796 LDB: Average compute 0.012431 is 3.8% of average load 0.329796 LDB: TIME 37242.9 LOAD: AVG 0.329796 MAX 0.363779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37242.9 LOAD: AVG 0.329796 MAX 0.363779 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37242.9 LOAD: AVG 0.329796 MAX 0.349118 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37242.9 LDB: =============== DONE WITH MIGRATION ================ 37242.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42534000 -257.191 -334.739 268.262 -334.739 -722.526 -41.1727 268.262 -41.1727 -776.863 GPRESSURE: 42534000 -176.929 -232.411 321 -320.067 -722.331 118.966 155.836 58.3945 -761.409 PRESSAVG: 42534000 30.0185 7.58158 22.3707 7.58158 -38.7511 -14.4631 22.3707 -14.4631 16.487 GPRESSAVG: 42534000 28.3311 6.53841 22.3468 6.63245 -38.8234 -13.4165 23.598 -13.1099 15.7104 TIMING: 42534000 CPU: 37243.2, 0.00963907/step Wall: 37243.2, 0.00963907/step, 19.9904 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42534000 1959.9749 10268.6361 6946.3887 87.6944 -81138.9847 427.1269 0.0000 0.0000 24439.3017 -37009.8621 310.5778 -61449.1638 -36822.3940 311.0998 -585.5267 -553.5563 350874.5107 2.5848 1.7394 PRESSURE: 42534500 -249.441 19.7924 59.5265 19.7924 436.476 111.565 59.5265 111.565 230.706 GPRESSURE: 42534500 -126.767 -53.4529 158.305 -128.69 360.233 168.397 52.2839 96.8605 253.416 PRESSAVG: 42534500 122.421 -39.6411 25.1135 -39.6411 -89.5606 -36.7844 25.1135 -36.7844 18.2322 GPRESSAVG: 42534500 120.323 -38.6256 24.9018 -40.6615 -89.1125 -36.0353 26.4188 -37.3776 18.3163 TIMING: 42534500 CPU: 37248, 0.00962601/step Wall: 37248, 0.00962601/step, 19.9619 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42534500 1923.5610 10393.7235 6953.0069 89.7415 -81582.2004 731.7724 0.0000 0.0000 24329.6275 -37160.7676 309.1841 -61490.3951 -36976.3265 309.9931 139.2472 162.2942 350231.4417 17.0310 16.5090 WRITING COORDINATES TO DCD FILE AT STEP 42535000 WRITING COORDINATES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42535000 231.109 -269.14 254.646 -269.14 497.916 16.0699 254.646 16.0699 9.36038 GPRESSURE: 42535000 258.74 -312.314 280.835 -517.21 533.224 86.3356 91.1013 -108.652 -3.38048 PRESSAVG: 42535000 62.491 -48.1452 32.2463 -48.1452 -14.1407 43.9918 32.2463 43.9918 1.96269 GPRESSAVG: 42535000 62.2158 -47.7928 32.029 -50.6158 -14.666 43.3568 30.7095 43.9422 1.04934 TIMING: 42535000 CPU: 37252.9, 0.00970136/step Wall: 37252.9, 0.00970136/step, 20.1168 hours remaining, 3932.921875 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: 42535000 1876.2567 10384.3172 6964.7888 80.1144 -81771.2110 825.8964 0.0000 0.0000 24461.9538 -37177.8836 310.8657 -61639.8374 -37000.4211 310.0407 246.1285 262.8609 349966.8261 16.7710 16.1997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42535000 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 2577 load 0.042005 is 12.8% of average load 0.329401 LDB: Average compute 0.012434 is 3.8% of average load 0.329401 LDB: TIME 37258.4 LOAD: AVG 0.329401 MAX 0.350542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37258.4 LOAD: AVG 0.329401 MAX 0.350542 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37258.4 LOAD: AVG 0.329401 MAX 0.348971 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37258.4 LDB: =============== DONE WITH MIGRATION ================ 37258.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42535500 -166.529 -427.124 6.6047 -427.124 -203.966 -195.76 6.6047 -195.76 410.896 GPRESSURE: 42535500 -131.847 -191.811 33.1246 -606.629 -69.4765 -126.007 90.3165 -294.555 335.136 PRESSAVG: 42535500 69.4573 -56.3756 -6.94626 -56.3756 -90.4957 12.4471 -6.94626 12.4471 17.1286 GPRESSAVG: 42535500 69.5155 -55.2959 -7.31938 -55.6742 -90.8996 13.9188 -6.67329 12.2702 16.1059 TIMING: 42535500 CPU: 37257.7, 0.00974188/step Wall: 37257.7, 0.00974188/step, 20.1995 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42535500 1918.8121 10410.9327 6949.5816 85.8589 -81612.2073 698.7779 0.0000 0.0000 24202.1088 -37346.1354 307.5635 -61548.2441 -37168.9731 308.8518 13.4671 44.6042 350332.2848 -1.3033 -1.7594 PRESSURE: 42536000 343.915 -216.176 -133.253 -216.176 -281.887 300.018 -133.253 300.018 -323.627 GPRESSURE: 42536000 392.565 -338.207 -103.249 -76.6725 -200.183 311.006 -190.789 398.926 -455.123 PRESSAVG: 42536000 45.3946 -8.54249 -6.26162 -8.54249 24.1113 41.155 -6.26162 41.155 -0.560492 GPRESSAVG: 42536000 44.4961 -11.3789 -4.63473 -8.30501 23.5224 41.3774 -7.35123 43.3253 0.127023 TIMING: 42536000 CPU: 37262.5, 0.00963484/step Wall: 37262.5, 0.00963484/step, 19.9762 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42536000 1876.7795 10384.4856 6890.4892 88.3186 -81680.1187 578.5177 0.0000 0.0000 24418.4196 -37443.1084 310.3125 -61861.5280 -37262.9458 308.4882 -87.1995 -87.5801 348593.3701 22.9818 22.7152 PRESSURE: 42536500 -84.6905 148.78 22.3839 148.78 370.282 151.615 22.3839 151.615 217.367 GPRESSURE: 42536500 44.8614 124.361 42.1762 107.716 316.684 84.7915 188.329 -20.7942 195.438 PRESSAVG: 42536500 69.8209 -2.20461 -7.2373 -2.20461 -1.00487 23.4202 -7.2373 23.4202 -8.06416 GPRESSAVG: 42536500 70.5836 -0.804274 -8.18786 -4.02542 1.32332 24.9105 -4.88669 22.7881 -8.09479 TIMING: 42536500 CPU: 37267.4, 0.00972468/step Wall: 37267.4, 0.00972468/step, 20.1612 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42536500 1949.4955 10521.5293 6903.0959 95.0118 -81658.2346 681.6682 0.0000 0.0000 24437.0397 -37070.3944 310.5491 -61507.4340 -36903.8186 310.1001 167.6530 185.6612 349383.5105 20.2506 21.2707 LDB: ============= START OF LOAD BALANCING ============== 37273.5 LDB: ============== END OF LOAD BALANCING =============== 37273.5 LDB: =============== DONE WITH MIGRATION ================ 37273.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37273.9 LDB: Largest compute 112 load 0.040729 is 12.3% of average load 0.331252 LDB: Average compute 0.012464 is 3.8% of average load 0.331252 LDB: TIME 37273.9 LOAD: AVG 0.331252 MAX 0.36027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37273.9 LOAD: AVG 0.331252 MAX 0.36027 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37273.9 LOAD: AVG 0.331252 MAX 0.350842 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37273.9 LDB: =============== DONE WITH MIGRATION ================ 37273.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42537000 -153.006 141.54 -51.1684 141.54 -220.459 122.56 -51.1684 122.56 -176.282 GPRESSURE: 42537000 -125.761 7.54694 108.03 207.583 -360.95 56.8158 -113.194 54.7785 -28.1228 PRESSAVG: 42537000 5.66846 -43.7794 88.332 -43.7794 11.5341 6.93113 88.332 6.93113 13.8204 GPRESSAVG: 42537000 3.6984 -45.1936 88.7827 -43.3278 11.0938 5.97267 88.0998 7.63559 15.406 TIMING: 42537000 CPU: 37272.3, 0.00971027/step Wall: 37272.3, 0.00971027/step, 20.1299 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42537000 1940.1827 10478.6326 6929.5709 89.5015 -81583.8221 657.3585 0.0000 0.0000 24484.7501 -37003.8257 311.1554 -61488.5758 -36832.4147 310.5505 -183.2488 -171.6112 351451.0500 10.3410 10.0661 PRESSURE: 42537500 784.764 -389.186 -266.784 -389.186 -36.2094 111.014 -266.784 111.014 104.433 GPRESSURE: 42537500 686.683 -382.901 -383.078 -313.378 76.7516 93.5691 -457.573 -3.3881 79.244 PRESSAVG: 42537500 -36.1481 19.8292 7.22093 19.8292 -32.9841 -20.8738 7.22093 -20.8738 20.3046 GPRESSAVG: 42537500 -35.2971 20.9862 7.44472 19.0394 -34.1958 -21.5133 6.83071 -22.0081 18.7084 TIMING: 42537500 CPU: 37277.1, 0.00963256/step Wall: 37277.1, 0.00963256/step, 19.9675 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42537500 1900.6488 10570.1341 6920.7540 104.5003 -81422.6251 716.2627 0.0000 0.0000 24450.8849 -36759.4402 310.7250 -61210.3251 -36583.7320 311.8684 284.3289 280.8929 351380.7442 -16.2759 -16.9282 PRESSURE: 42538000 -208.649 -70.324 -111.728 -70.324 -159.043 -196.06 -111.728 -196.06 -118.042 GPRESSURE: 42538000 -170.975 24.3337 -147.787 -17.8137 -186.061 -176.93 -157.615 68.8463 -10.7307 PRESSAVG: 42538000 65.2659 -3.35458 -44.9451 -3.35458 -84.8695 -5.03682 -44.9451 -5.03682 -15.4706 GPRESSAVG: 42538000 64.925 -3.32609 -43.7649 -4.59671 -85.5544 -4.33992 -43.9623 -3.95149 -14.5091 TIMING: 42538000 CPU: 37281.9, 0.00961923/step Wall: 37281.9, 0.00961923/step, 19.9385 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42538000 1899.7991 10529.3716 6858.3761 87.4599 -81492.4478 642.3907 0.0000 0.0000 24565.7249 -36909.3255 312.1844 -61475.0504 -36728.9866 311.0251 -161.9112 -122.5888 351784.6048 -11.6914 -11.7128 PRESSURE: 42538500 -168.51 70.4326 236.772 70.4326 -324.055 -150.106 236.772 -150.106 -219.611 GPRESSURE: 42538500 -140.465 124.596 135.723 139.989 -431.767 -226.305 302.403 -66.6849 -145.668 PRESSAVG: 42538500 23.0561 -54.9063 18.5155 -54.9063 0.0504143 15.6967 18.5155 15.6967 -3.73962 GPRESSAVG: 42538500 22.195 -55.3676 19.5227 -54.3984 -1.59068 16.8769 16.5596 15.2152 -3.491 TIMING: 42538500 CPU: 37286.7, 0.00959354/step Wall: 37286.7, 0.00959354/step, 19.884 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42538500 1925.2514 10548.0589 6918.8796 97.5088 -81197.1791 532.7918 0.0000 0.0000 24425.4883 -36749.2006 310.4023 -61174.6888 -36573.0674 310.7888 -237.3919 -239.2999 351856.5765 6.4556 5.7044 LDB: ============= START OF LOAD BALANCING ============== 37288.9 LDB: ============== END OF LOAD BALANCING =============== 37288.9 LDB: =============== DONE WITH MIGRATION ================ 37288.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37289.3 LDB: Largest compute 2464 load 0.041939 is 12.7% of average load 0.329238 LDB: Average compute 0.012430 is 3.8% of average load 0.329238 LDB: TIME 37289.3 LOAD: AVG 0.329238 MAX 0.356622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37289.3 LOAD: AVG 0.329238 MAX 0.356622 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37289.3 LOAD: AVG 0.329238 MAX 0.348275 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37289.3 LDB: =============== DONE WITH MIGRATION ================ 37289.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42539000 -8.29918 -64.4248 41.2098 -64.4248 170.114 -190.822 41.2098 -190.822 -474.904 GPRESSURE: 42539000 20.3447 -78.5614 48.715 -25.1288 105.18 -81.5979 58.7656 -282.033 -360.564 PRESSAVG: 42539000 52.3624 -42.4942 85.4679 -42.4942 -5.10655 6.14606 85.4679 6.14606 14.5558 GPRESSAVG: 42539000 52.2598 -44.6944 84.373 -41.185 -4.03411 6.8889 86.3894 8.26803 14.8831 TIMING: 42539000 CPU: 37291.5, 0.00968462/step Wall: 37291.5, 0.00968462/step, 20.0714 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42539000 1934.0292 10525.1664 6867.4697 87.3490 -80974.1325 253.8776 0.0000 0.0000 24410.0699 -36896.1705 310.2063 -61306.2404 -36729.1931 310.7302 -104.3630 -78.3466 350084.2174 20.6039 21.0363 PRESSURE: 42539500 -156.148 -77.5615 141.792 -77.5615 174.471 7.52592 141.792 7.52592 319.359 GPRESSURE: 42539500 -19.9973 -183.836 -10.5662 51.3172 137.701 13.995 182.164 2.22205 249.641 PRESSAVG: 42539500 -0.0500451 11.7279 70.5498 11.7279 19.3149 33.5621 70.5498 33.5621 26.0175 GPRESSAVG: 42539500 0.648649 15.0877 68.1168 10.3365 17.2437 36.0878 72.9171 31.4004 25.8993 TIMING: 42539500 CPU: 37296.3, 0.00962584/step Wall: 37296.3, 0.00962584/step, 19.9482 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42539500 1910.8983 10479.4381 6910.6038 92.8938 -81358.2242 625.6446 0.0000 0.0000 24397.8298 -36940.9158 310.0508 -61338.7456 -36759.5053 311.3669 112.5605 122.4482 350598.2712 15.0941 14.5972 WRITING COORDINATES TO DCD FILE AT STEP 42540000 WRITING COORDINATES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42540000 -234.607 -451.631 -133.194 -451.631 -183.164 20.8498 -133.194 20.8498 19.9203 GPRESSURE: 42540000 -255.621 -531.22 30.365 -381.068 -215.57 144.456 -118.731 105.959 159.975 PRESSAVG: 42540000 24.5167 -64.1834 55.1858 -64.1834 -56.8747 30.8693 55.1858 30.8693 -10.7638 GPRESSAVG: 42540000 23.3731 -62.8427 53.9829 -63.8084 -54.7712 30.7107 54.9001 30.4493 -9.74771 TIMING: 42540000 CPU: 37301.2, 0.00963321/step Wall: 37301.2, 0.00963321/step, 19.9622 hours remaining, 3932.921875 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: 42540000 1892.8472 10400.3662 6979.0277 86.8616 -81302.6492 650.7041 0.0000 0.0000 24309.6659 -36983.1765 308.9304 -61292.8424 -36818.4493 311.9230 -132.6168 -103.7386 350104.9370 -14.3739 -13.7153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42540000 LDB: ============= START OF LOAD BALANCING ============== 37304.3 LDB: ============== END OF LOAD BALANCING =============== 37304.3 LDB: =============== DONE WITH MIGRATION ================ 37304.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37304.7 LDB: Largest compute 2557 load 0.040925 is 12.4% of average load 0.329704 LDB: Average compute 0.012440 is 3.8% of average load 0.329704 LDB: TIME 37304.7 LOAD: AVG 0.329704 MAX 0.354226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37304.7 LOAD: AVG 0.329704 MAX 0.354226 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37304.7 LOAD: AVG 0.329704 MAX 0.3492 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37304.7 LDB: =============== DONE WITH MIGRATION ================ 37304.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42540500 28.2782 -22.7695 21.0478 -22.7695 85.2818 -27.7969 21.0478 -27.7969 284.548 GPRESSURE: 42540500 50.9203 27.26 -179.29 -101.023 196.621 -157.504 -26.678 -143.458 206.848 PRESSAVG: 42540500 116.841 -49.1391 27.7388 -49.1391 -77.5836 -42.5167 27.7388 -42.5167 15.6926 GPRESSAVG: 42540500 116.256 -50.1806 28.6101 -48.9122 -78.9372 -45.214 27.9197 -41.5307 16.1035 TIMING: 42540500 CPU: 37306, 0.00964223/step Wall: 37306, 0.00964223/step, 19.9795 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42540500 1899.1273 10469.7441 6864.4388 93.7845 -81474.0760 620.8745 0.0000 0.0000 24404.9386 -37121.1683 310.1411 -61526.1068 -36948.1618 310.8398 132.7027 151.4633 348923.8595 18.3166 17.8073 PRESSURE: 42541000 57.8531 -65.4325 -93.3476 -65.4325 -564.841 -94.2127 -93.3476 -94.2127 -256.413 GPRESSURE: 42541000 75.062 -13.5027 -63.1197 205.105 -628.862 -138.5 -63.0345 -65.0476 -162.417 PRESSAVG: 42541000 48.7558 -65.1589 37.1868 -65.1589 -76.6419 -1.59004 37.1868 -1.59004 -19.6877 GPRESSAVG: 42541000 47.0477 -66.0105 38.7998 -64.7028 -77.8963 -1.54889 37.7046 -0.00514133 -19.6016 TIMING: 42541000 CPU: 37310.8, 0.00959027/step Wall: 37310.8, 0.00959027/step, 19.8705 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42541000 1949.2535 10566.1169 6854.2478 82.6576 -81812.3372 674.9292 0.0000 0.0000 24390.3549 -37294.7773 309.9558 -61685.1322 -37113.5236 309.6842 -254.4670 -238.7387 349544.6513 -15.8579 -16.8167 PRESSURE: 42541500 422.546 2.20426 -52.2888 2.20426 -204.389 243.742 -52.2888 243.742 -74.4415 GPRESSURE: 42541500 451.918 -115.682 -2.28326 114.91 -199.539 100.386 -284.191 210.629 -62.2465 PRESSAVG: 42541500 104.84 7.02417 -26.1047 7.02417 -102.427 -31.9969 -26.1047 -31.9969 14.6709 GPRESSAVG: 42541500 103.974 7.99996 -24.5762 7.61223 -101.823 -32.4426 -27.6872 -32.3878 15.8515 TIMING: 42541500 CPU: 37315.6, 0.00963905/step Wall: 37315.6, 0.00963905/step, 19.9702 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42541500 1864.1943 10555.5311 6887.9976 84.5323 -82039.0841 822.9700 0.0000 0.0000 24157.7373 -37666.1214 306.9997 -61823.8587 -37501.7995 309.0863 47.9051 63.3774 348883.1666 5.6946 6.0008 LDB: ============= START OF LOAD BALANCING ============== 37319.7 LDB: ============== END OF LOAD BALANCING =============== 37319.7 LDB: =============== DONE WITH MIGRATION ================ 37319.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37320.1 LDB: Largest compute 2463 load 0.041287 is 12.5% of average load 0.330965 LDB: Average compute 0.012483 is 3.8% of average load 0.330965 LDB: TIME 37320.1 LOAD: AVG 0.330965 MAX 0.357355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37320.1 LOAD: AVG 0.330965 MAX 0.357355 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37320.1 LOAD: AVG 0.330965 MAX 0.3506 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37320.1 LDB: =============== DONE WITH MIGRATION ================ 37320.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42542000 -102.481 -226.196 162.499 -226.196 74.2137 -12.6751 162.499 -12.6751 -171.566 GPRESSURE: 42542000 64.3174 -218.202 140.668 -65.7148 43.8048 -21.837 125.018 -61.9418 -268.94 PRESSAVG: 42542000 69.8346 -20.5627 -31.3676 -20.5627 -59.6451 21.4708 -31.3676 21.4708 4.53506 GPRESSAVG: 42542000 68.165 -20.7137 -30.9614 -20.4338 -60.1856 19.4801 -32.5824 22.7238 4.17518 TIMING: 42542000 CPU: 37320.4, 0.00967008/step Wall: 37320.4, 0.00967008/step, 20.0332 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42542000 1921.9169 10441.3430 6900.3355 79.5296 -81651.3210 794.1303 0.0000 0.0000 24313.0387 -37201.0271 308.9733 -61514.0658 -37030.4595 309.0085 -66.6112 -53.6060 350012.1645 4.9082 4.0515 PRESSURE: 42542500 -162.7 153.394 126.158 153.394 -709.407 -147.687 126.158 -147.687 -119.366 GPRESSURE: 42542500 -149.205 60.3637 189.35 -108.799 -576.419 -186.578 -115.239 -153.815 -227.097 PRESSAVG: 42542500 64.079 -37.8742 -0.425765 -37.8742 -24.8973 -13.3151 -0.425765 -13.3151 5.75814 GPRESSAVG: 42542500 63.4317 -37.7514 -0.294084 -40.85 -24.0122 -12.2853 -2.64159 -13.1864 5.1924 TIMING: 42542500 CPU: 37325.3, 0.00970457/step Wall: 37325.3, 0.00970457/step, 20.1033 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42542500 1918.9652 10272.2494 6894.5082 96.3735 -81441.5927 567.5965 0.0000 0.0000 24391.9729 -37299.9269 309.9764 -61691.8998 -37121.2215 309.4950 -330.4912 -317.5734 350044.6565 14.9800 14.8707 PRESSURE: 42543000 -171.841 -100.055 75.752 -100.055 -136 -73.0359 75.752 -73.0359 -3.11484 GPRESSURE: 42543000 -107.466 24.0488 21.2893 -6.68333 -45.5954 9.86103 145.481 -56.003 -104.706 PRESSAVG: 42543000 -41.9865 0.698481 52.8871 0.698481 8.26223 -5.89578 52.8871 -5.89578 30.8422 GPRESSAVG: 42543000 -43.243 1.60625 52.2369 2.48135 9.3603 -5.8067 55.0784 -4.34105 30.7723 TIMING: 42543000 CPU: 37330.2, 0.00973898/step Wall: 37330.2, 0.00973898/step, 20.1732 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42543000 1878.4314 10506.1872 6909.1641 83.6842 -81656.8836 630.7773 0.0000 0.0000 24746.4612 -36902.1782 314.4812 -61648.6394 -36719.0927 309.9451 -103.6521 -85.9224 350752.1530 -0.9607 -1.0368 LDB: ============= START OF LOAD BALANCING ============== 37335.2 LDB: ============== END OF LOAD BALANCING =============== 37335.2 LDB: =============== DONE WITH MIGRATION ================ 37335.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37335.6 LDB: Largest compute 2560 load 0.043043 is 13.1% of average load 0.329612 LDB: Average compute 0.012446 is 3.8% of average load 0.329612 LDB: TIME 37335.6 LOAD: AVG 0.329612 MAX 0.352826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37335.6 LOAD: AVG 0.329612 MAX 0.352826 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37335.6 LOAD: AVG 0.329612 MAX 0.349055 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37335.6 LDB: =============== DONE WITH MIGRATION ================ 37335.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42543500 343.587 356.878 -344.896 356.878 -247.072 -171.474 -344.896 -171.474 -281.202 GPRESSURE: 42543500 299.669 285.099 -392.72 393.759 -238.449 -87.7284 -136.054 -79.8993 -208.324 PRESSAVG: 42543500 19.1031 6.5025 51.2836 6.5025 -28.9559 22.1585 51.2836 22.1585 -1.47064 GPRESSAVG: 42543500 18.7873 6.82421 51.8013 5.9397 -30.3373 25.0802 50.3191 22.5257 -2.00308 TIMING: 42543500 CPU: 37335, 0.00963831/step Wall: 37335, 0.00963831/step, 19.9633 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42543500 1906.6377 10558.1582 6881.7989 102.4015 -81427.3022 719.8287 0.0000 0.0000 24620.6001 -36637.8772 312.8818 -61258.4773 -36464.9894 312.4311 -61.5625 -49.0348 350077.2142 -3.7745 -4.5177 PRESSURE: 42544000 -227.691 -309.041 78.7056 -309.041 -496.052 242.774 78.7056 242.774 -312.953 GPRESSURE: 42544000 -270.505 -299.118 111.87 -387.588 -379.901 158.19 -60.2576 393.655 -339.866 PRESSAVG: 42544000 25.6997 -37.0409 20.3105 -37.0409 -58.1999 10.7679 20.3105 10.7679 -19.2387 GPRESSAVG: 42544000 26.1766 -39.1216 19.7438 -36.2657 -58.458 11.2429 21.1745 9.33215 -19.0965 TIMING: 42544000 CPU: 37339.8, 0.00962532/step Wall: 37339.8, 0.00962532/step, 19.9351 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42544000 1907.9509 10528.4920 6919.9408 99.8969 -80710.7821 152.8145 0.0000 0.0000 24456.1194 -36645.5675 310.7915 -61101.6870 -36474.5375 312.4995 -345.5653 -330.0905 351852.7703 -17.2463 -17.1260 PRESSURE: 42544500 -381.971 -211.694 263.736 -211.694 -187.202 -114.569 263.736 -114.569 -149.327 GPRESSURE: 42544500 -286.895 93.1295 346.824 -194.346 -261.725 -47.5979 288.383 -212.616 -80.7618 PRESSAVG: 42544500 42.3702 -14.5878 76.1516 -14.5878 -50.6712 -24.473 76.1516 -24.473 -28.0532 GPRESSAVG: 42544500 42.2413 -13.2189 76.8231 -15.2879 -50.052 -25.9123 76.7362 -25.3614 -26.7096 TIMING: 42544500 CPU: 37344.6, 0.0095916/step Wall: 37344.6, 0.0095916/step, 19.8639 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42544500 1907.0494 10390.5399 6836.7897 82.7555 -81075.0326 465.6370 0.0000 0.0000 24453.5744 -36938.6868 310.7592 -61392.2612 -36764.2017 311.2117 -239.4997 -209.7940 351180.7194 -12.1181 -11.5068 LDB: ============= START OF LOAD BALANCING ============== 37350.6 LDB: ============== END OF LOAD BALANCING =============== 37350.6 LDB: =============== DONE WITH MIGRATION ================ 37350.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37351 LDB: Largest compute 2464 load 0.040791 is 12.4% of average load 0.330251 LDB: Average compute 0.012413 is 3.8% of average load 0.330251 LDB: TIME 37351 LOAD: AVG 0.330251 MAX 0.359841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37351 LOAD: AVG 0.330251 MAX 0.359841 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37351 LOAD: AVG 0.330251 MAX 0.349767 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37351 LDB: =============== DONE WITH MIGRATION ================ 37351 Info: useSync: 1 useProxySync: 0 PRESSURE: 42545000 26.5746 91.6707 166.399 91.6707 -67.8855 -20.9602 166.399 -20.9602 468.399 GPRESSURE: 42545000 100.128 129.375 151.445 164.871 38.143 43.652 250.351 -20.3504 333.366 PRESSAVG: 42545000 27.3756 -3.2377 -10.546 -3.2377 -31.0552 -60.6055 -10.546 -60.6055 -2.53556 GPRESSAVG: 42545000 29.0822 -3.17707 -10.3836 -3.27067 -30.8011 -59.3964 -10.418 -59.0496 -3.07856 TIMING: 42545000 CPU: 37349.4, 0.00970005/step Wall: 37349.4, 0.00970005/step, 20.0872 hours remaining, 3932.921875 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: 42545000 1900.9824 10391.0768 6891.2711 97.1912 -81357.2703 769.0583 0.0000 0.0000 24415.2368 -36892.4537 310.2720 -61307.6905 -36720.5302 310.9292 142.3628 157.2124 350702.4746 -2.0717 -1.5991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42545000 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: 42545500 -654.02 48.2977 303.195 48.2977 -85.4996 487.871 303.195 487.871 -259.888 GPRESSURE: 42545500 -524.795 7.20178 161.29 -94.2003 -172.662 376.214 327.207 320.808 -284.049 PRESSAVG: 42545500 25.4398 -17.8422 -46.7737 -17.8422 7.45595 1.44109 -46.7737 1.44109 -9.53473 GPRESSAVG: 42545500 23.4662 -16.1943 -46.9989 -17.8023 8.69654 1.48185 -44.0794 0.260061 -9.80803 TIMING: 42545500 CPU: 37354.3, 0.00965525/step Wall: 37354.3, 0.00965525/step, 19.9931 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42545500 1927.6635 10349.3369 6894.7047 88.7973 -81367.4538 553.4129 0.0000 0.0000 24409.6847 -37143.8537 310.2014 -61553.5384 -36966.2928 310.8437 -333.1361 -327.1688 349533.7839 7.7870 7.4516 PRESSURE: 42546000 -117.864 150.711 -462.939 150.711 -549.074 -85.4202 -462.939 -85.4202 833.081 GPRESSURE: 42546000 35.5338 300.156 -442.131 92.845 -467.849 -167.509 -435.529 46.6939 684.017 PRESSAVG: 42546000 32.1214 -4.07207 28.9271 -4.07207 26.7346 -12.5296 28.9271 -12.5296 19.6621 GPRESSAVG: 42546000 31.7986 -6.94418 28.7992 -2.01505 26.4616 -10.5409 27.8105 -13.383 17.8625 TIMING: 42546000 CPU: 37359.2, 0.009802/step Wall: 37359.2, 0.009802/step, 20.2956 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42546000 1916.8278 10408.7094 6888.4086 100.6002 -81289.2276 497.8959 0.0000 0.0000 24573.8524 -36902.9332 312.2877 -61476.7856 -36721.8411 311.4237 55.3809 83.9006 348531.3840 26.1727 25.3742 PRESSURE: 42546500 -479.817 92.0939 204.453 92.0939 -417.053 -9.21233 204.453 -9.21233 -65.1739 GPRESSURE: 42546500 -350.174 4.91067 104.87 -56.7427 -521.772 -21.2588 98.2406 -12.9241 -32.6131 PRESSAVG: 42546500 -26.3913 22.1924 -9.08299 22.1924 8.74091 44.0417 -9.08299 44.0417 6.71085 GPRESSAVG: 42546500 -27.8982 22.7222 -9.50464 22.015 7.67604 43.2404 -8.83537 45.6513 7.02913 TIMING: 42546500 CPU: 37364, 0.00966719/step Wall: 37364, 0.00966719/step, 20.0151 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42546500 1924.2106 10479.3849 6881.8631 95.5036 -81464.0715 570.1116 0.0000 0.0000 24394.5741 -37118.4235 310.0094 -61512.9976 -36945.3217 310.5184 -320.6816 -301.5194 351266.5896 -3.6465 -4.3977 LDB: ============= START OF LOAD BALANCING ============== 37366.2 LDB: ============== END OF LOAD BALANCING =============== 37366.2 LDB: =============== DONE WITH MIGRATION ================ 37366.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37366.6 LDB: Largest compute 2465 load 0.044400 is 13.4% of average load 0.330657 LDB: Average compute 0.012429 is 3.8% of average load 0.330657 LDB: TIME 37366.6 LOAD: AVG 0.330657 MAX 0.356107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37366.6 LOAD: AVG 0.330657 MAX 0.356107 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37366.6 LOAD: AVG 0.330657 MAX 0.349604 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37366.6 LDB: =============== DONE WITH MIGRATION ================ 37366.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42547000 100.951 -51.1899 -129.324 -51.1899 405.184 82.3212 -129.324 82.3212 562.828 GPRESSURE: 42547000 150.987 23.5367 -289.039 70.445 415.551 -3.50889 -45.3274 167.587 543.405 PRESSAVG: 42547000 -15.6963 25.21 -11.3782 25.21 12.0343 -59.1127 -11.3782 -59.1127 11.3994 GPRESSAVG: 42547000 -15.6098 26.1808 -12.2866 23.2788 12.5046 -62.0085 -11.5325 -59.5363 10.8149 TIMING: 42547000 CPU: 37368.8, 0.00962134/step Wall: 37368.8, 0.00962134/step, 19.9189 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42547000 1877.7568 10399.7395 6888.1123 91.4807 -81577.4561 760.0174 0.0000 0.0000 24321.8228 -37238.5266 309.0849 -61560.3494 -37061.8613 310.0362 356.3211 369.9808 350154.4144 2.5791 2.5699 PRESSURE: 42547500 -272.302 -260.261 70.9657 -260.261 -14.8103 -170.439 70.9657 -170.439 426.54 GPRESSURE: 42547500 -217.145 -207.143 313.983 -194.593 -24.245 -146.935 36.8904 -133.962 435.285 PRESSAVG: 42547500 45.608 10.427 34.9416 10.427 -37.899 -14.153 34.9416 -14.153 -11.86 GPRESSAVG: 42547500 45.987 9.60122 37.3632 8.65807 -38.1847 -15.2253 33.4906 -14.6482 -12.1605 TIMING: 42547500 CPU: 37373.6, 0.00963912/step Wall: 37373.6, 0.00963912/step, 19.9543 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42547500 1906.5343 10391.1571 6896.8252 94.8958 -81373.4432 515.6004 0.0000 0.0000 24518.3687 -37050.0616 311.5826 -61568.4303 -36872.7975 310.5828 46.4759 64.6316 350066.3204 -1.3836 -1.4527 PRESSURE: 42548000 -396.488 -343.249 -230.01 -343.249 438.76 214.585 -230.01 214.585 151.772 GPRESSURE: 42548000 -262.423 -183.825 -267.624 -494.961 404.932 224.444 -217.418 188.686 134.252 PRESSAVG: 42548000 19.9055 -12.5127 -35.6911 -12.5127 4.55067 -0.477126 -35.6911 -0.477126 -6.93294 GPRESSAVG: 42548000 19.3135 -13.2465 -35.9022 -12.0242 2.59096 -0.274929 -35.4155 -4.14808 -7.2893 TIMING: 42548000 CPU: 37378.4, 0.00963444/step Wall: 37378.4, 0.00963444/step, 19.9433 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42548000 1982.7883 10494.2930 6850.8451 94.7874 -81485.6940 655.3012 0.0000 0.0000 24555.9940 -36851.6851 312.0608 -61407.6791 -36672.8499 311.9611 64.6812 92.2537 349134.8874 5.8411 4.8717 LDB: ============= START OF LOAD BALANCING ============== 37381.6 LDB: ============== END OF LOAD BALANCING =============== 37381.6 LDB: =============== DONE WITH MIGRATION ================ 37381.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37382 LDB: Largest compute 2560 load 0.042598 is 12.9% of average load 0.330044 LDB: Average compute 0.012495 is 3.8% of average load 0.330044 LDB: TIME 37382 LOAD: AVG 0.330044 MAX 0.351065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37382 LOAD: AVG 0.330044 MAX 0.351065 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37382 LOAD: AVG 0.330044 MAX 0.349379 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37382 LDB: =============== DONE WITH MIGRATION ================ 37382 Info: useSync: 1 useProxySync: 0 PRESSURE: 42548500 665.359 2.79742 -134.865 2.79742 -37.1605 -44.6959 -134.865 -44.6959 128.431 GPRESSURE: 42548500 584.09 -173.263 -93.7299 -34.0892 21.2287 76.9898 -271.18 -135.108 156.92 PRESSAVG: 42548500 -13.938 -25.859 -26.8301 -25.859 -15.1449 42.3207 -26.8301 42.3207 -32.463 GPRESSAVG: 42548500 -13.4402 -25.2021 -26.9787 -25.5178 -14.5898 42.9124 -26.3431 41.2344 -32.8189 TIMING: 42548500 CPU: 37383.3, 0.00965284/step Wall: 37383.3, 0.00965284/step, 19.98 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42548500 1872.6974 10487.2979 6808.5860 94.5492 -81761.9661 880.4990 0.0000 0.0000 24432.9818 -37185.3547 310.4975 -61618.3365 -37006.3843 310.8247 252.2098 254.0796 349405.9177 -20.5153 -20.2830 PRESSURE: 42549000 -236.556 -54.9648 -169.113 -54.9648 -417.174 332.007 -169.113 332.007 -373.484 GPRESSURE: 42549000 -328.178 -34.4788 -281.244 -173.097 -327.126 149.905 -119.234 300.698 -287.754 PRESSAVG: 42549000 42.7551 -72.5226 -26.7767 -72.5226 -58.4597 -58.3825 -26.7767 -58.3825 -2.51478 GPRESSAVG: 42549000 42.7274 -72.0581 -27.0461 -73.0764 -59.4785 -58.5461 -28.0708 -57.3648 -2.07835 TIMING: 42549000 CPU: 37388.1, 0.00957347/step Wall: 37388.1, 0.00957347/step, 19.8144 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42549000 1953.9543 10367.2127 6819.4631 89.7610 -81592.5424 597.1057 0.0000 0.0000 24274.8108 -37490.2348 308.4875 -61765.0456 -37324.1884 309.3107 -342.4048 -314.3524 349219.0411 -6.0731 -6.2765 PRESSURE: 42549500 -175.173 -193.002 -120.056 -193.002 -755.932 -422.552 -120.056 -422.552 -17.8199 GPRESSURE: 42549500 -257.827 -54.7673 -214.116 -274.902 -588.622 -428.631 -205.078 -334.651 2.9004 PRESSAVG: 42549500 17.4784 -49.3085 13.3849 -49.3085 -30.6205 -22.9497 13.3849 -22.9497 0.1419 GPRESSAVG: 42549500 17.9461 -48.5047 16.1008 -48.9078 -29.4203 -22.0984 11.8123 -22.223 0.983197 TIMING: 42549500 CPU: 37392.9, 0.00961156/step Wall: 37392.9, 0.00961156/step, 19.8919 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42549500 1889.7938 10559.2242 6902.3455 82.3891 -81272.7826 407.6621 0.0000 0.0000 24373.1598 -37058.2082 309.7373 -61431.3680 -36877.0240 308.9842 -316.3083 -281.1830 349776.2170 -4.3334 -3.4970 LDB: ============= START OF LOAD BALANCING ============== 37397 LDB: ============== END OF LOAD BALANCING =============== 37397 LDB: =============== DONE WITH MIGRATION ================ 37397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37397.4 LDB: Largest compute 2465 load 0.044079 is 13.3% of average load 0.331495 LDB: Average compute 0.012492 is 3.8% of average load 0.331495 LDB: TIME 37397.4 LOAD: AVG 0.331495 MAX 0.354349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37397.4 LOAD: AVG 0.331495 MAX 0.354349 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37397.4 LOAD: AVG 0.331495 MAX 0.350664 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37397.4 LDB: =============== DONE WITH MIGRATION ================ 37397.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42550000 WRITING COORDINATES TO RESTART FILE AT STEP 42550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42550000 330.461 256.69 132.655 256.69 -192.703 -77.3874 132.655 -77.3874 118.727 GPRESSURE: 42550000 441.173 262.26 89.9481 111.892 -174.564 -158.954 181.204 -32.6107 39.5647 PRESSAVG: 42550000 23.1855 -42.1531 6.74909 -42.1531 -35.4041 15.7286 6.74909 15.7286 21.293 GPRESSAVG: 42550000 22.8777 -42.0337 6.78189 -42.7714 -34.9163 16.8388 6.89073 16.7019 22.9932 TIMING: 42550000 CPU: 37397.7, 0.00970605/step Wall: 37397.7, 0.00970606/step, 20.0861 hours remaining, 3932.921875 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: 42550000 1925.4814 10526.0926 6869.0358 97.6374 -81556.4593 731.4634 0.0000 0.0000 24421.4682 -36985.2804 310.3512 -61406.7487 -36815.3320 310.6349 85.4950 102.0580 349747.8579 3.0248 3.6515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42550000 PRESSURE: 42550500 263.699 -71.3682 342.531 -71.3682 105.794 184.627 342.531 184.627 -107.432 GPRESSURE: 42550500 255.631 57.6048 341.163 -63.4742 153.485 177.936 533.175 67.0223 -141.723 PRESSAVG: 42550500 -5.40752 -23.3291 -4.04767 -23.3291 -43.7246 7.88525 -4.04767 7.88525 16.4025 GPRESSAVG: 42550500 -5.45385 -21.897 -4.77656 -24.5076 -42.5176 6.80575 -1.49682 6.51369 16.1961 TIMING: 42550500 CPU: 37402.5, 0.00960452/step Wall: 37402.5, 0.00960452/step, 19.8747 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42550500 1929.9875 10459.4777 6880.7878 108.1120 -81602.4904 648.3243 0.0000 0.0000 24472.8549 -37102.9462 311.0042 -61575.8012 -36932.0803 310.9435 87.3539 89.1311 349585.6870 -10.9099 -10.5918 PRESSURE: 42551000 632.873 180.628 34.2039 180.628 101.412 -103.287 34.2039 -103.287 588.247 GPRESSURE: 42551000 713.248 178.279 38.5186 251.268 65.0002 -189.075 -31.1683 -138.302 600.898 PRESSAVG: 42551000 45.2007 30.456 9.75545 30.456 46.5149 -30.1077 9.75545 -30.1077 -7.85861 GPRESSAVG: 42551000 46.1931 30.3134 8.48711 31.1605 47.7651 -29.7766 11.1319 -29.9617 -6.49952 TIMING: 42551000 CPU: 37407.3, 0.00957437/step Wall: 37407.3, 0.00957437/step, 19.811 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42551000 1922.1088 10518.8562 6881.1974 85.3435 -81537.7277 555.4878 0.0000 0.0000 24185.8944 -37388.8397 307.3575 -61574.7341 -37217.6864 309.6520 440.8442 459.7154 347853.2414 27.9523 29.1529 LDB: ============= START OF LOAD BALANCING ============== 37412.4 LDB: ============== END OF LOAD BALANCING =============== 37412.4 LDB: =============== DONE WITH MIGRATION ================ 37412.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37412.8 LDB: Largest compute 2560 load 0.043662 is 13.2% of average load 0.331960 LDB: Average compute 0.012518 is 3.8% of average load 0.331960 LDB: TIME 37412.8 LOAD: AVG 0.33196 MAX 0.357385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37412.8 LOAD: AVG 0.33196 MAX 0.357385 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37412.8 LOAD: AVG 0.33196 MAX 0.351115 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37412.8 LDB: =============== DONE WITH MIGRATION ================ 37412.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42551500 61.8519 149.536 165.788 149.536 -115.183 -375.117 165.788 -375.117 -77.4662 GPRESSURE: 42551500 67.0436 12.3581 116.224 273.813 -92.9893 -189.276 257.039 -340.859 -5.66699 PRESSAVG: 42551500 48.6522 55.3449 3.71845 55.3449 -30.3602 -15.4052 3.71845 -15.4052 3.62783 GPRESSAVG: 42551500 48.1007 54.0999 3.69309 54.1213 -30.6843 -16.7631 1.80159 -14.3034 3.94365 TIMING: 42551500 CPU: 37412.1, 0.00967862/step Wall: 37412.1, 0.00967862/step, 20.0253 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42551500 1938.9269 10544.6511 6888.3507 96.8409 -81688.3842 720.2480 0.0000 0.0000 24588.6442 -36910.7223 312.4757 -61499.3665 -36742.7817 310.4557 -43.5992 -10.5376 349757.9852 7.3066 7.1200 PRESSURE: 42552000 18.8521 392.022 -278.316 392.022 -136.059 -666.247 -278.316 -666.247 -39.7436 GPRESSURE: 42552000 -20.4089 347.435 -470.504 339.796 -122.131 -474.675 -102.519 -658.512 -32.1645 PRESSAVG: 42552000 53.7313 -1.47666 16.4695 -1.47666 -56.5532 -28.7616 16.4695 -28.7616 -0.844464 GPRESSAVG: 42552000 54.4326 0.308112 17.1563 -2.75498 -57.8015 -27.1289 16.7848 -30.3739 -1.76302 TIMING: 42552000 CPU: 37417, 0.00964531/step Wall: 37417, 0.00964531/step, 19.9551 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42552000 1891.4476 10535.9291 6845.3914 92.8923 -81558.2104 554.6845 0.0000 0.0000 24359.6929 -37278.1726 309.5661 -61637.8655 -37106.1049 310.4428 -52.3167 -58.2349 349352.4626 -1.2221 -1.7106 PRESSURE: 42552500 271.844 -84.3861 -54.7333 -84.3861 -176.3 144.243 -54.7333 144.243 -134.258 GPRESSURE: 42552500 441.308 64.0783 -78.0183 -193.362 -257.105 153.742 -62.2919 -35.9394 -79.4348 PRESSAVG: 42552500 -17.7897 21.2697 18.0655 21.2697 -27.874 15.5159 18.0655 15.5159 -0.851205 GPRESSAVG: 42552500 -17.9932 23.0403 18.4567 23.578 -27.0438 16.7669 18.9137 12.8117 0.0328317 TIMING: 42552500 CPU: 37421.8, 0.00965852/step Wall: 37421.8, 0.00965852/step, 19.9811 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42552500 1910.6249 10447.2621 6829.9158 88.3591 -81364.8890 504.3239 0.0000 0.0000 24177.8856 -37406.5177 307.2557 -61584.4032 -37232.8590 308.7949 -12.9051 34.9226 348511.6524 -15.5050 -15.0014 LDB: ============= START OF LOAD BALANCING ============== 37427.8 LDB: ============== END OF LOAD BALANCING =============== 37427.8 LDB: =============== DONE WITH MIGRATION ================ 37427.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37428.2 LDB: Largest compute 166 load 0.042391 is 12.8% of average load 0.329958 LDB: Average compute 0.012502 is 3.8% of average load 0.329958 LDB: TIME 37428.2 LOAD: AVG 0.329958 MAX 0.356669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37428.2 LOAD: AVG 0.329958 MAX 0.356669 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37428.2 LOAD: AVG 0.329958 MAX 0.34927 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37428.2 LDB: =============== DONE WITH MIGRATION ================ 37428.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42553000 -344.997 182.02 192.043 182.02 24.7681 149.063 192.043 149.063 965.864 GPRESSURE: 42553000 -121.351 131.982 208.674 -81.0825 2.47167 246.475 104.07 -1.15938 812.065 PRESSAVG: 42553000 75.3466 -20.287 24.4418 -20.287 -79.0565 60.2222 24.4418 60.2222 -8.07504 GPRESSAVG: 42553000 74.5988 -22.4945 22.4037 -21.5829 -80.6675 59.9952 22.2546 60.6354 -8.17183 TIMING: 42553000 CPU: 37426.6, 0.00965854/step Wall: 37426.6, 0.00965854/step, 19.9798 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42553000 1907.5376 10517.2944 6885.7610 91.8715 -81344.6752 394.1300 0.0000 0.0000 24249.3565 -37298.7242 308.1640 -61548.0807 -37119.5859 309.3503 215.2116 231.0620 348932.4227 -3.9283 -4.7468 PRESSURE: 42553500 158.258 -243.359 20.677 -243.359 401.851 134.181 20.677 134.181 -48.8832 GPRESSURE: 42553500 110.172 -51.3285 106.01 -267.697 386.044 179.606 -85.7012 125.633 -28.0295 PRESSAVG: 42553500 11.4479 15.1292 -15.6629 15.1292 -33.4701 26.7691 -15.6629 26.7691 -10.6038 GPRESSAVG: 42553500 9.48925 11.5926 -17.8801 14.5395 -33.0455 26.8235 -14.2721 29.4762 -10.4166 TIMING: 42553500 CPU: 37431.5, 0.00966753/step Wall: 37431.5, 0.00966753/step, 19.997 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42553500 1940.6583 10420.9574 6852.3158 91.1137 -81811.5177 655.6554 0.0000 0.0000 24428.8168 -37422.0003 310.4446 -61850.8172 -37245.7836 309.7197 170.4088 156.0623 349105.8568 -10.8753 -11.3243 PRESSURE: 42554000 70.0915 -37.0827 154.609 -37.0827 -70.8613 -378.045 154.609 -378.045 309.034 GPRESSURE: 42554000 -17.0913 46.8957 -22.7634 26.2217 48.7535 -312.836 134.696 -107.89 330.966 PRESSAVG: 42554000 26.5659 -24.3506 3.93784 -24.3506 -11.7274 -63.4385 3.93784 -63.4385 -8.45143 GPRESSAVG: 42554000 25.9147 -23.4465 4.16215 -24.7911 -12.6261 -62.8968 4.31602 -62.4274 -8.50497 TIMING: 42554000 CPU: 37436.3, 0.00963799/step Wall: 37436.3, 0.00963799/step, 19.9346 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42554000 1925.7268 10484.5943 6863.0326 102.3003 -81600.0430 826.5305 0.0000 0.0000 24249.6496 -37148.2089 308.1677 -61397.8585 -36978.5803 309.7203 102.7547 120.8761 351003.9253 2.1290 1.5945 PRESSURE: 42554500 480.522 71.569 138.713 71.569 603.197 572.167 138.713 572.167 25.6693 GPRESSURE: 42554500 565.341 -31.2736 87.2131 -28.5692 538.159 258.034 249.862 319.268 32.4334 PRESSAVG: 42554500 -39.915 -51.9198 -31.5747 -51.9198 43.3698 -1.00131 -31.5747 -1.00131 -8.20272 GPRESSAVG: 42554500 -38.8449 -49.7033 -31.5136 -51.2993 41.4088 -1.40704 -30.6764 -1.08421 -7.23269 TIMING: 42554500 CPU: 37441.1, 0.00958281/step Wall: 37441.1, 0.00958281/step, 19.8191 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42554500 1918.0772 10392.7189 6882.2254 78.4021 -81777.7217 928.1213 0.0000 0.0000 24353.7460 -37224.4308 309.4906 -61578.1768 -37049.7393 310.3760 369.7960 378.6446 349140.6023 -1.5826 -1.5563 LDB: ============= START OF LOAD BALANCING ============== 37443.3 LDB: ============== END OF LOAD BALANCING =============== 37443.3 LDB: =============== DONE WITH MIGRATION ================ 37443.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37443.6 LDB: Largest compute 518 load 0.043098 is 13.1% of average load 0.329931 LDB: Average compute 0.012479 is 3.8% of average load 0.329931 LDB: TIME 37443.6 LOAD: AVG 0.329931 MAX 0.3604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37443.6 LOAD: AVG 0.329931 MAX 0.3604 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37443.6 LOAD: AVG 0.329931 MAX 0.349437 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37443.6 LDB: =============== DONE WITH MIGRATION ================ 37443.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42555000 -204.39 -200.871 261.961 -200.871 87.1305 54.7712 261.961 54.7712 -130.796 GPRESSURE: 42555000 -96.2877 47.1539 257.087 -169.475 73.8305 74.3389 336.837 -16.3083 -112.145 PRESSAVG: 42555000 -29.0034 -26.851 9.28284 -26.851 37.4034 34.9504 9.28284 34.9504 6.02437 GPRESSAVG: 42555000 -29.2878 -26.1259 8.27535 -29.7899 38.6968 35.6223 9.68288 35.0996 4.28178 TIMING: 42555000 CPU: 37445.9, 0.0097141/step Wall: 37445.9, 0.00971411/step, 20.0893 hours remaining, 3932.921875 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: 42555000 1959.2086 10502.4353 6874.9767 101.7902 -81649.2480 778.9864 0.0000 0.0000 24389.6833 -37042.1675 309.9473 -61431.8508 -36866.2457 310.3326 -82.6852 -44.8673 348895.0026 4.8082 4.5636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42555000 WRITING COORDINATES TO DCD FILE AT STEP 42555000 WRITING COORDINATES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42555500 -155.044 -187.555 70.5619 -187.555 98.0792 29.7311 70.5619 29.7311 -118.161 GPRESSURE: 42555500 -184.326 -66.2037 126.256 -133.845 110.771 -17.2805 -69.2051 -101.722 23.3284 PRESSAVG: 42555500 -34.6906 -19.3729 49.6895 -19.3729 39.0711 -23.6618 49.6895 -23.6618 3.33491 GPRESSAVG: 42555500 -34.9427 -17.9406 50.2337 -18.0295 40.1633 -26.0406 49.6886 -24.6335 4.25844 TIMING: 42555500 CPU: 37450.8, 0.0096946/step Wall: 37450.8, 0.0096946/step, 20.0476 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42555500 1856.5559 10416.4947 6974.6520 101.9831 -81236.8180 460.8753 0.0000 0.0000 24564.9041 -36861.3529 312.1740 -61426.2570 -36685.4862 310.7349 -58.3754 -16.7421 349417.5474 2.5718 3.1597 PRESSURE: 42556000 173.909 315.513 -269.701 315.513 143.534 559.938 -269.701 559.938 297.552 GPRESSURE: 42556000 184.93 217.87 -176.369 236.426 160.767 516.202 -240.051 445.455 229.93 PRESSAVG: 42556000 -19.5233 2.17155 -9.75608 2.17155 45.7416 7.43173 -9.75608 7.43173 -18.3506 GPRESSAVG: 42556000 -18.0918 1.40945 -9.5631 3.02365 44.5673 7.40457 -9.97628 7.1397 -19.3174 TIMING: 42556000 CPU: 37455.6, 0.00962825/step Wall: 37455.6, 0.00962825/step, 19.9091 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42556000 1886.7797 10359.0273 6879.1461 90.1941 -81413.5387 664.7289 0.0000 0.0000 24382.1815 -37151.4812 309.8519 -61533.6627 -36958.9444 310.7807 204.9985 191.8754 349434.3512 2.6226 2.3860 LDB: ============= START OF LOAD BALANCING ============== 37458.7 LDB: ============== END OF LOAD BALANCING =============== 37458.7 LDB: =============== DONE WITH MIGRATION ================ 37458.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37459.1 LDB: Largest compute 2560 load 0.043540 is 13.1% of average load 0.331148 LDB: Average compute 0.012484 is 3.8% of average load 0.331148 LDB: TIME 37459.1 LOAD: AVG 0.331148 MAX 0.362294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37459.1 LOAD: AVG 0.331148 MAX 0.362294 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37459.1 LOAD: AVG 0.331148 MAX 0.349612 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37459.1 LDB: =============== DONE WITH MIGRATION ================ 37459.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42556500 -697.911 -32.6025 187.107 -32.6025 -383.542 -17.3494 187.107 -17.3494 -48.5243 GPRESSURE: 42556500 -583.074 -140.682 122.382 33.8041 -302.234 -67.8154 254.583 68.43 -160.096 PRESSAVG: 42556500 -26.3542 -60.7199 -49.436 -60.7199 9.48805 0.752553 -49.436 0.752553 9.7456 GPRESSAVG: 42556500 -26.1815 -61.1873 -48.988 -62.1098 9.71233 0.495203 -47.0231 0.649719 10.5299 TIMING: 42556500 CPU: 37460.4, 0.00964173/step Wall: 37460.4, 0.00964173/step, 19.9356 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42556500 1873.4628 10372.6843 6884.8224 90.5510 -81319.4455 325.3200 0.0000 0.0000 24459.0620 -37313.5430 310.8289 -61772.6050 -37136.2262 309.2348 -376.6588 -348.4679 350580.5911 -2.3735 -1.9798 PRESSURE: 42557000 720.872 69.3076 87.8983 69.3076 -274.034 -60.2072 87.8983 -60.2072 17.5811 GPRESSURE: 42557000 638.809 -34.2124 65.2019 268.757 -167.187 -44.458 -138.771 57.362 34.245 PRESSAVG: 42557000 23.367 -60.9347 -17.2827 -60.9347 4.5768 -30.8187 -17.2827 -30.8187 5.41488 GPRESSAVG: 42557000 23.4931 -58.6141 -18.5297 -59.1884 2.43772 -29.2955 -17.7205 -29.1294 4.97133 TIMING: 42557000 CPU: 37465.3, 0.00969567/step Wall: 37465.3, 0.00969567/step, 20.0458 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42557000 1898.4197 10332.6423 6923.0269 91.3419 -81265.2668 391.8623 0.0000 0.0000 24337.9777 -37289.9961 309.2902 -61627.9738 -37115.6994 309.5677 154.8066 168.6224 349282.2104 11.1196 10.3007 PRESSURE: 42557500 -16.5892 47.8663 108.539 47.8663 100.273 167.217 108.539 167.217 593.468 GPRESSURE: 42557500 -96.7109 -8.70612 80.2925 82.4215 102.766 316.052 184.094 -52.4182 703.34 PRESSAVG: 42557500 -23.5641 -17.1398 32.6794 -17.1398 -11.7299 26.7791 32.6794 26.7791 26.0455 GPRESSAVG: 42557500 -24.4429 -17.772 34.4275 -17.2886 -12.8151 26.6264 33.4722 28.2144 26.1259 TIMING: 42557500 CPU: 37470.1, 0.00972714/step Wall: 37470.1, 0.00972714/step, 20.1095 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42557500 1884.9031 10399.8663 6902.7550 82.7698 -81339.2978 540.2830 0.0000 0.0000 24569.2480 -36959.4726 312.2292 -61528.7206 -36780.6105 310.1132 225.7172 236.4654 349440.0963 -3.0828 -3.7107 LDB: ============= START OF LOAD BALANCING ============== 37474.3 LDB: ============== END OF LOAD BALANCING =============== 37474.3 LDB: =============== DONE WITH MIGRATION ================ 37474.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37474.7 LDB: Largest compute 2464 load 0.041795 is 12.6% of average load 0.331332 LDB: Average compute 0.012468 is 3.8% of average load 0.331332 LDB: TIME 37474.7 LOAD: AVG 0.331332 MAX 0.36154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37474.7 LOAD: AVG 0.331332 MAX 0.36154 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37474.7 LOAD: AVG 0.331332 MAX 0.350847 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37474.7 LDB: =============== DONE WITH MIGRATION ================ 37474.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42558000 293.861 11.8976 -206.964 11.8976 -335.342 39.2944 -206.964 39.2944 210.555 GPRESSURE: 42558000 252.836 -181.516 -119.511 32.4285 -328.562 17.1899 -221.831 1.42601 246.439 PRESSAVG: 42558000 -1.76995 -77.8196 -18.9203 -77.8196 3.64296 -16.9416 -18.9203 -16.9416 2.50801 GPRESSAVG: 42558000 -2.32376 -77.2398 -18.2477 -80.0877 2.44752 -17.2388 -19.2319 -17.5229 3.5218 TIMING: 42558000 CPU: 37475, 0.00976666/step Wall: 37475, 0.00976666/step, 20.1898 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42558000 1892.3825 10446.3661 6892.4411 97.2242 -81528.9932 672.2419 0.0000 0.0000 24378.3965 -37149.9409 309.8038 -61528.3374 -36967.6418 310.9062 56.3584 56.9045 349641.1544 1.4603 1.2152 PRESSURE: 42558500 -22.199 153.507 230.612 153.507 -146.217 208.703 230.612 208.703 212.829 GPRESSURE: 42558500 30.0177 178.569 278.496 167.993 -87.1945 149.648 263.007 103.346 158.203 PRESSAVG: 42558500 -20.5135 -56.1565 -33.7528 -56.1565 -37.5694 -13.435 -33.7528 -13.435 -25.9877 GPRESSAVG: 42558500 -18.9456 -55.6214 -36.0955 -56.4481 -36.665 -11.8568 -33.55 -10.7806 -26.8516 TIMING: 42558500 CPU: 37479.8, 0.00964313/step Wall: 37479.8, 0.00964313/step, 19.9332 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42558500 1884.7448 10460.4766 6900.0691 92.6927 -81130.8295 426.7666 0.0000 0.0000 24326.0557 -37040.0239 309.1387 -61366.0797 -36860.7506 310.8577 14.8043 33.6754 349649.8099 -28.0236 -27.4874 PRESSURE: 42559000 -10.0427 98.1633 -139.968 98.1633 542.543 -50.6545 -139.968 -50.6545 246.197 GPRESSURE: 42559000 32.4261 169.072 0.812932 163.765 555.968 -94.1605 -53.6 -127.772 314.387 PRESSAVG: 42559000 -38.8721 -40.0533 42.8922 -40.0533 -5.09102 -2.36319 42.8922 -2.36319 0.377122 GPRESSAVG: 42559000 -39.0244 -40.2576 43.9754 -40.7919 -4.862 -2.68699 41.8869 -2.48433 -0.37312 TIMING: 42559000 CPU: 37484.7, 0.00969295/step Wall: 37484.7, 0.00969295/step, 20.0348 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42559000 1904.4440 10575.7651 6877.3608 97.6050 -81666.4922 667.7840 0.0000 0.0000 24450.0644 -37093.4689 310.7146 -61543.5333 -36924.3479 310.1033 259.5657 300.9270 349561.2854 -14.5287 -14.7532 LDB: ============= START OF LOAD BALANCING ============== 37489.8 LDB: ============== END OF LOAD BALANCING =============== 37489.8 LDB: =============== DONE WITH MIGRATION ================ 37489.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37490.2 LDB: Largest compute 2464 load 0.044332 is 13.4% of average load 0.331281 LDB: Average compute 0.012498 is 3.8% of average load 0.331281 LDB: TIME 37490.2 LOAD: AVG 0.331281 MAX 0.360334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37490.2 LOAD: AVG 0.331281 MAX 0.360334 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37490.2 LOAD: AVG 0.331281 MAX 0.349407 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37490.2 LDB: =============== DONE WITH MIGRATION ================ 37490.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42559500 -34.935 -197.335 305.102 -197.335 -293.209 -326.517 305.102 -326.517 378.283 GPRESSURE: 42559500 -74.5385 70.9516 180.421 -248.509 -171.572 -244.455 271.904 -157.163 348.431 PRESSAVG: 42559500 -26.199 30.8419 -29.7805 30.8419 109.867 31.5669 -29.7805 31.5669 58.7426 GPRESSAVG: 42559500 -26.1706 32.6557 -29.8731 28.9239 110.397 32.3706 -29.5083 31.769 60.6352 TIMING: 42559500 CPU: 37489.5, 0.00973207/step Wall: 37489.5, 0.00973207/step, 20.1143 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42559500 1862.8127 10501.8030 6904.8261 100.9849 -81160.2937 440.4392 0.0000 0.0000 24314.2513 -37035.1766 308.9887 -61349.4279 -36860.2754 310.9375 16.7130 34.1069 348937.8871 47.4701 48.2873 WRITING COORDINATES TO DCD FILE AT STEP 42560000 WRITING COORDINATES TO RESTART FILE AT STEP 42560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42560000 -187.382 -85.8923 -62.201 -85.8923 86.9779 -254.312 -62.201 -254.312 70.2432 GPRESSURE: 42560000 -64.5822 17.2262 -50.4946 81.0289 107.68 -358.535 15.2286 -374.471 16.9956 PRESSAVG: 42560000 -6.59139 -43.3244 -12.3605 -43.3244 88.2109 -38.458 -12.3605 -38.458 -12.7829 GPRESSAVG: 42560000 -4.83086 -43.4173 -12.2974 -41.4494 87.0077 -39.4961 -12.2839 -38.179 -11.6775 TIMING: 42560000 CPU: 37494.4, 0.00972667/step Wall: 37494.4, 0.00972666/step, 20.1018 hours remaining, 3932.921875 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: 42560000 1948.5376 10481.4441 6950.2416 94.7176 -81257.1414 512.8537 0.0000 0.0000 24571.9135 -36697.4332 312.2631 -61269.3468 -36517.3293 311.3612 -10.0536 20.0311 350324.1903 22.9456 23.4998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42560000 PRESSURE: 42560500 118.648 -247.209 110.043 -247.209 -119.807 202.376 110.043 202.376 68.4687 GPRESSURE: 42560500 125.346 -294.286 97.857 -148.702 -68.3885 263.391 242.655 -50.0572 51.6112 PRESSAVG: 42560500 -28.0857 5.82125 -89.9141 5.82125 47.3985 39.239 -89.9141 39.239 -25.6034 GPRESSAVG: 42560500 -28.0376 6.83629 -88.0592 5.75606 46.9055 41.3576 -89.9072 38.6313 -25.9407 TIMING: 42560500 CPU: 37499.2, 0.00964855/step Wall: 37499.2, 0.00964855/step, 19.939 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42560500 1926.1713 10460.1570 6905.9756 88.0525 -81210.0999 497.7247 0.0000 0.0000 24156.2850 -37175.7339 306.9812 -61332.0189 -37001.5472 311.5752 22.4367 36.1895 348736.3384 -2.0969 -2.3576 LDB: ============= START OF LOAD BALANCING ============== 37505.3 LDB: ============== END OF LOAD BALANCING =============== 37505.3 LDB: =============== DONE WITH MIGRATION ================ 37505.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37505.7 LDB: Largest compute 2464 load 0.042503 is 12.8% of average load 0.332348 LDB: Average compute 0.012512 is 3.8% of average load 0.332348 LDB: TIME 37505.7 LOAD: AVG 0.332348 MAX 0.359129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37505.7 LOAD: AVG 0.332348 MAX 0.359129 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37505.7 LOAD: AVG 0.332348 MAX 0.352047 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37505.7 LDB: =============== DONE WITH MIGRATION ================ 37505.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42561000 630.118 36.1642 -51.316 36.1642 555.094 183.537 -51.316 183.537 -615.141 GPRESSURE: 42561000 513.8 74.3099 58.9159 45.1347 692.752 87.5957 -40.7588 62.4133 -502.414 PRESSAVG: 42561000 44.9722 -27.3128 -25.7383 -27.3128 33.2322 93.7539 -25.7383 93.7539 -17.75 GPRESSAVG: 42561000 44.7045 -27.4506 -25.3334 -28.8214 33.8499 95.1796 -25.1472 93.3469 -16.5817 TIMING: 42561000 CPU: 37504.1, 0.00971837/step Wall: 37504.1, 0.00971837/step, 20.0819 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42561000 1913.2496 10439.6609 6862.2327 86.3379 -81758.4473 801.4705 0.0000 0.0000 24508.0082 -37147.4874 311.4510 -61655.4957 -36964.3071 310.3763 190.0235 234.7126 347056.9982 20.1515 20.6576 PRESSURE: 42561500 -284.397 -237.22 267.025 -237.22 -481.286 210.388 267.025 210.388 382.908 GPRESSURE: 42561500 -265.815 -211.716 14.1536 -220.221 -525.73 150.602 143.919 147.266 445.871 PRESSAVG: 42561500 -52.9964 3.50082 -6.70585 3.50082 16.5954 32.417 -6.70585 32.417 39.8171 GPRESSAVG: 42561500 -53.6467 4.12147 -4.81148 4.86007 17.0012 34.0665 -10.2366 33.6694 40.4554 TIMING: 42561500 CPU: 37508.9, 0.00961499/step Wall: 37508.9, 0.00961499/step, 19.867 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42561500 1832.7598 10587.1772 6885.2617 103.6956 -81544.1701 589.6178 0.0000 0.0000 24392.6453 -37153.0127 309.9849 -61545.6580 -36976.2750 310.3146 -127.5919 -115.2247 350452.5995 1.1387 1.2700 PRESSURE: 42562000 4.35473 -0.309151 224.728 -0.309151 -6.52536 93.9318 224.728 93.9318 15.0861 GPRESSURE: 42562000 50.2222 -99.6513 194.541 -53.1014 21.6797 76.2485 276.034 -36.5113 7.51815 PRESSAVG: 42562000 60.2336 0.632289 8.64653 0.632289 2.07313 -35.297 8.64653 -35.297 3.76488 GPRESSAVG: 42562000 59.6564 2.21412 9.31256 0.136153 4.00521 -36.5058 9.45844 -34.4576 1.92998 TIMING: 42562000 CPU: 37513.7, 0.00962319/step Wall: 37513.7, 0.00962319/step, 19.8826 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42562000 1875.4954 10514.5141 6909.3549 91.4779 -81367.1491 543.0650 0.0000 0.0000 24365.5534 -37067.6885 309.6406 -61433.2419 -36887.6919 310.2257 4.3052 26.4733 349190.9732 22.0239 21.8639 PRESSURE: 42562500 -181.662 -338.974 181.858 -338.974 -364.852 -75.416 181.858 -75.416 57.416 GPRESSURE: 42562500 -238.18 -319.318 58.039 -374.135 -336.877 57.6601 393.121 68.7147 124.416 PRESSAVG: 42562500 30.4465 -67.3459 56.6403 -67.3459 -39.722 -54.1606 56.6403 -54.1606 -22.9567 GPRESSAVG: 42562500 31.6202 -66.3185 57.5457 -65.8759 -39.7553 -52.4572 57.2481 -51.1596 -23.5223 TIMING: 42562500 CPU: 37518.5, 0.00968163/step Wall: 37518.5, 0.00968163/step, 20.002 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42562500 1942.2681 10464.4217 6875.8453 85.3714 -81427.1734 677.6226 0.0000 0.0000 24343.4177 -37038.2265 309.3593 -61381.6443 -36860.1847 310.6336 -163.0328 -150.2135 350609.5644 -10.7441 -10.5525 LDB: ============= START OF LOAD BALANCING ============== 37520.7 LDB: ============== END OF LOAD BALANCING =============== 37520.7 LDB: =============== DONE WITH MIGRATION ================ 37520.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37521.1 LDB: Largest compute 2464 load 0.045577 is 13.8% of average load 0.329792 LDB: Average compute 0.012471 is 3.8% of average load 0.329792 LDB: TIME 37521.1 LOAD: AVG 0.329792 MAX 0.356585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37521.1 LOAD: AVG 0.329792 MAX 0.356585 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37521.1 LOAD: AVG 0.329792 MAX 0.349395 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37521.1 LDB: =============== DONE WITH MIGRATION ================ 37521.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42563000 -735.038 -104.717 -58.9936 -104.717 -604.651 -92.6837 -58.9936 -92.6837 152.626 GPRESSURE: 42563000 -577.853 -60.5206 -225.327 -42.9754 -444.113 -182.369 -302.47 -104.726 -20.3898 PRESSAVG: 42563000 24.7559 14.7693 48.0861 14.7693 -55.427 -71.8234 48.0861 -71.8234 0.129426 GPRESSAVG: 42563000 24.9777 15.2448 48.4297 16.0297 -55.9012 -74.4011 45.3746 -71.3973 -0.774815 TIMING: 42563000 CPU: 37523.4, 0.00969772/step Wall: 37523.4, 0.00969772/step, 20.0339 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42563000 1933.8897 10365.9802 6944.1494 79.7302 -81278.7118 499.6228 0.0000 0.0000 24293.4700 -37161.8696 308.7246 -61455.3396 -36982.6070 310.4206 -395.6877 -347.4518 349550.9913 -10.1806 -10.5661 PRESSURE: 42563500 -651.258 54.7884 -192.743 54.7884 -391.316 -90.2666 -192.743 -90.2666 -150.036 GPRESSURE: 42563500 -658.15 37.1384 -306.248 71.2102 -317.562 10.6322 -173.618 27.0472 -219.709 PRESSAVG: 42563500 -7.7575 20.3712 1.63298 20.3712 -23.9196 -71.5561 1.63298 -71.5561 -9.87527 GPRESSAVG: 42563500 -7.35474 21.2686 3.2727 18.6232 -23.9901 -72.049 3.93043 -70.7221 -10.4176 TIMING: 42563500 CPU: 37528.2, 0.00967218/step Wall: 37528.2, 0.00967218/step, 19.9798 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42563500 1896.4602 10542.6903 6896.6650 91.8044 -81139.1965 232.2428 0.0000 0.0000 24470.8681 -37008.4657 310.9790 -61479.3338 -36832.0394 310.6389 -397.5365 -398.4738 349496.3525 -13.8508 -13.9208 PRESSURE: 42564000 374.958 -107.326 95.328 -107.326 -622.088 -118.758 95.328 -118.758 482.866 GPRESSURE: 42564000 386.64 -212.764 -44.3664 -146.89 -504.978 -133.754 -75.8162 -310.665 457.069 PRESSAVG: 42564000 7.30439 -18.0574 -31.6761 -18.0574 -54.8908 -36.6161 -31.6761 -36.6161 -16.3244 GPRESSAVG: 42564000 8.09444 -18.557 -33.211 -15.8392 -53.3306 -37.4559 -31.7172 -37.2279 -15.2089 TIMING: 42564000 CPU: 37533, 0.00959743/step Wall: 37533, 0.00959743/step, 19.824 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42564000 1896.8183 10437.4933 6886.1275 86.9969 -81540.6037 635.0049 0.0000 0.0000 24365.9687 -37232.1942 309.6459 -61598.1629 -37056.0994 310.2843 78.5786 112.9103 350152.7230 -21.3036 -20.1484 LDB: ============= START OF LOAD BALANCING ============== 37536.2 LDB: ============== END OF LOAD BALANCING =============== 37536.2 LDB: =============== DONE WITH MIGRATION ================ 37536.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37536.6 LDB: Largest compute 2464 load 0.044115 is 13.3% of average load 0.330919 LDB: Average compute 0.012475 is 3.8% of average load 0.330919 LDB: TIME 37536.6 LOAD: AVG 0.330919 MAX 0.355947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37536.6 LOAD: AVG 0.330919 MAX 0.355947 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37536.6 LOAD: AVG 0.330919 MAX 0.350562 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37536.6 LDB: =============== DONE WITH MIGRATION ================ 37536.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42564500 436.273 262.569 -217.366 262.569 -328.511 -523.644 -217.366 -523.644 -47.8214 GPRESSURE: 42564500 320.598 86.7877 -226.081 266.509 -288.917 -460.247 -193.679 -292.525 73.0654 PRESSAVG: 42564500 -41.2223 12.7562 7.78434 12.7562 27.459 -11.721 7.78434 -11.721 7.41828 GPRESSAVG: 42564500 -42.2701 12.0777 6.5659 11.8303 27.7562 -11.4992 9.98509 -10.6059 8.28126 TIMING: 42564500 CPU: 37537.9, 0.00968048/step Wall: 37537.9, 0.00968048/step, 19.9942 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42564500 1934.7237 10350.3898 6943.1299 90.2182 -81688.6583 648.0397 0.0000 0.0000 24497.4183 -37224.7388 311.3164 -61722.1570 -37051.8763 310.3460 19.9804 34.9155 349187.5394 -2.1150 -2.0775 PRESSURE: 42565000 638.192 -325.331 -158.281 -325.331 -79.7469 -70.606 -158.281 -70.606 116.415 GPRESSURE: 42565000 488.405 -353.906 -174.65 -348.045 20.4253 -127.068 -168.159 13.3263 154.998 PRESSAVG: 42565000 80.8372 -47.0958 0.648916 -47.0958 -81.1613 -31.46 0.648916 -31.46 22.4875 GPRESSAVG: 42565000 83.1351 -45.7018 1.07964 -46.3853 -81.7267 -31.5217 -0.935692 -31.0656 21.3807 TIMING: 42565000 CPU: 37542.7, 0.00966854/step Wall: 37542.7, 0.00966854/step, 19.9682 hours remaining, 3932.921875 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: 42565000 1876.6908 10384.1655 6952.8801 91.5168 -81461.9544 658.8625 0.0000 0.0000 24199.9061 -37297.9327 307.5356 -61497.8388 -37121.6785 309.6523 224.9535 221.2763 347437.3932 7.3878 7.5964 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 313.014 -209.561 -85.4974 -209.561 249.851 -53.6324 -85.4974 -53.6324 434.226 GPRESSURE: 42565500 370.384 -293.606 109.044 -291.426 335.287 -60.3648 47.8185 -115.794 343.251 PRESSAVG: 42565500 28.454 -53.201 -28.035 -53.201 -36.0988 -16.8279 -28.035 -16.8279 18.0645 GPRESSAVG: 42565500 28.5845 -53.4295 -28.4292 -52.8595 -37.8782 -15.4478 -28.1462 -17.8728 18.4322 TIMING: 42565500 CPU: 37547.6, 0.00984402/step Wall: 37547.6, 0.00984402/step, 20.3293 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42565500 1857.7988 10534.7220 6878.8523 84.3767 -81760.2842 609.9470 0.0000 0.0000 24410.1903 -37384.3971 310.2079 -61794.5874 -37194.0300 309.3944 332.3638 349.6405 349071.6345 3.4732 3.0462 LDB: ============= START OF LOAD BALANCING ============== 37551.7 LDB: ============== END OF LOAD BALANCING =============== 37551.7 LDB: =============== DONE WITH MIGRATION ================ 37551.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37552.1 LDB: Largest compute 2463 load 0.044460 is 13.4% of average load 0.331088 LDB: Average compute 0.012536 is 3.8% of average load 0.331088 LDB: TIME 37552.1 LOAD: AVG 0.331088 MAX 0.357959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37552.1 LOAD: AVG 0.331088 MAX 0.357959 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37552.1 LOAD: AVG 0.331088 MAX 0.350575 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37552.1 LDB: =============== DONE WITH MIGRATION ================ 37552.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42566000 -46.412 -333.418 49.7742 -333.418 -346.614 89.8003 49.7742 89.8003 377.615 GPRESSURE: 42566000 -112.804 -101.962 55.5754 -367.091 -338.902 9.03746 103.391 -110.254 387.386 PRESSAVG: 42566000 -34.1632 -76.3742 29.6287 -76.3742 -29.4142 32.7635 29.6287 32.7635 10.2653 GPRESSAVG: 42566000 -32.8753 -77.7296 30.8106 -73.6764 -29.8496 31.6447 28.6821 32.5179 10.453 TIMING: 42566000 CPU: 37552.5, 0.00975322/step Wall: 37552.5, 0.00975322/step, 20.1404 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42566000 1946.8954 10539.1255 6912.1960 95.8837 -81897.8460 747.2677 0.0000 0.0000 24423.6065 -37232.8713 310.3784 -61656.4778 -37051.9387 310.0919 -5.1371 -21.4398 347927.6005 -17.7707 -17.4240 PRESSURE: 42566500 -104.811 -228.208 -162.215 -228.208 -131.084 -456.524 -162.215 -456.524 141.229 GPRESSURE: 42566500 -195.906 -166.379 -133.375 -226.669 84.4462 -376.775 -54.9182 -366.806 74.1867 PRESSAVG: 42566500 -4.59832 -48.043 -62.9027 -48.043 33.0147 48.8274 -62.9027 48.8274 0.890177 GPRESSAVG: 42566500 -4.95204 -51.4573 -62.8071 -49.6747 34.7953 50.3481 -61.3708 49.1123 -1.08534 TIMING: 42566500 CPU: 37557.4, 0.00973102/step Wall: 37557.4, 0.00973102/step, 20.0932 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42566500 1904.9494 10524.6741 6889.7116 115.9877 -81514.7524 694.3797 0.0000 0.0000 24444.3322 -36940.7179 310.6418 -61385.0501 -36764.0984 311.2743 -31.5553 -12.4244 349293.9862 9.7688 9.5860 PRESSURE: 42567000 337.899 -38.653 81.4869 -38.653 -128.51 142.039 81.4869 142.039 530.712 GPRESSURE: 42567000 315.899 -27.4262 134.629 -77.4723 -100.87 228.923 112.75 99.1497 532.587 PRESSAVG: 42567000 50.5243 -49.9902 17.9217 -49.9902 -70.6318 0.943367 17.9217 0.943367 7.83465 GPRESSAVG: 42567000 50.2078 -51.125 18.1075 -47.3582 -68.9303 0.991473 17.0147 1.86923 7.97359 TIMING: 42567000 CPU: 37562.2, 0.00977603/step Wall: 37562.2, 0.00977603/step, 20.1848 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42567000 1871.2852 10372.6418 6941.5036 94.4877 -81642.9625 638.1548 0.0000 0.0000 24550.2215 -37174.6679 311.9874 -61724.8894 -36989.4428 310.8730 246.7002 249.2053 349125.8419 -4.0910 -3.5830 LDB: ============= START OF LOAD BALANCING ============== 37567.4 LDB: ============== END OF LOAD BALANCING =============== 37567.4 LDB: =============== DONE WITH MIGRATION ================ 37567.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37567.8 LDB: Largest compute 2463 load 0.046827 is 14.2% of average load 0.330597 LDB: Average compute 0.012487 is 3.8% of average load 0.330597 LDB: TIME 37567.8 LOAD: AVG 0.330597 MAX 0.351677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37567.8 LOAD: AVG 0.330597 MAX 0.351677 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37567.8 LOAD: AVG 0.330597 MAX 0.350091 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37567.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37567.8 PRESSURE: 42567500 -326.31 57.4502 130.615 57.4502 -9.72639 -292.852 130.615 -292.852 199.545 GPRESSURE: 42567500 -191.722 32.6282 26.128 191.008 -16.2919 -249.612 164.114 -202.43 155.046 PRESSAVG: 42567500 67.4566 8.65201 -24.0045 8.65201 -72.0098 -20.9991 -24.0045 -20.9991 7.04611 GPRESSAVG: 42567500 65.2093 9.49758 -22.4317 10.9163 -71.3191 -20.72 -24.6802 -20.3695 7.14849 TIMING: 42567500 CPU: 37567.1, 0.00977598/step Wall: 37567.1, 0.00977598/step, 20.1833 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42567500 1940.4610 10490.1955 6972.6500 93.1127 -81410.9386 581.4215 0.0000 0.0000 24535.3657 -36797.7322 311.7986 -61333.0979 -36613.3192 311.4914 -45.4970 -17.6560 349523.6719 0.8310 0.3462 PRESSURE: 42568000 -707.414 -155.386 -48.0552 -155.386 -835.607 478.161 -48.0552 478.161 249.778 GPRESSURE: 42568000 -760.624 -56.5167 -44.4569 -374.6 -676.03 338.923 -86.7711 280.163 165.018 PRESSAVG: 42568000 22.8763 -4.85081 -6.57727 -4.85081 -30.0218 16.7017 -6.57727 16.7017 6.528 GPRESSAVG: 42568000 23.4789 -4.83849 -5.30034 -7.15682 -30.4678 18.0349 -7.64585 14.8366 6.59961 TIMING: 42568000 CPU: 37572, 0.00968394/step Wall: 37572, 0.00968394/step, 19.992 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42568000 1921.6825 10601.7506 6917.2427 93.4074 -81262.5983 360.1951 0.0000 0.0000 24294.1941 -37074.1259 308.7338 -61368.3200 -36898.1391 310.9715 -431.0810 -423.8787 350173.2240 -0.2058 -0.1298 PRESSURE: 42568500 -333.798 -35.3835 63.7396 -35.3835 -283.088 -293.665 63.7396 -293.665 54.3454 GPRESSURE: 42568500 -341.843 3.25903 -11.8529 -137.181 -228.298 -223.825 3.59923 -319.648 63.0267 PRESSAVG: 42568500 -31.6931 -29.566 -19.5597 -29.566 -4.48294 20.2855 -19.5597 20.2855 4.88872 GPRESSAVG: 42568500 -31.6332 -30.1924 -19.6369 -28.3227 -4.95538 20.9204 -19.415 18.631 5.28496 TIMING: 42568500 CPU: 37576.8, 0.00964657/step Wall: 37576.8, 0.00964657/step, 19.9135 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42568500 1928.2649 10471.9455 6991.0083 94.9360 -81420.7614 500.8975 0.0000 0.0000 24394.0541 -37039.6551 310.0028 -61433.7093 -36861.4315 310.9338 -187.5134 -169.0381 351465.6424 -10.4291 -10.4345 LDB: ============= START OF LOAD BALANCING ============== 37582.8 LDB: ============== END OF LOAD BALANCING =============== 37582.8 LDB: =============== DONE WITH MIGRATION ================ 37582.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37583.2 LDB: Largest compute 2463 load 0.045577 is 13.8% of average load 0.329530 LDB: Average compute 0.012420 is 3.8% of average load 0.329530 LDB: TIME 37583.2 LOAD: AVG 0.32953 MAX 0.359485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37583.2 LOAD: AVG 0.32953 MAX 0.359485 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37583.2 LOAD: AVG 0.32953 MAX 0.348285 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37583.2 LDB: =============== DONE WITH MIGRATION ================ 37583.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42569000 -133.415 -318.328 -203.107 -318.328 290.805 -147.954 -203.107 -147.954 34.8452 GPRESSURE: 42569000 -80.4687 -243.697 -186.702 -225.727 314.474 -130.202 -185.064 -165.369 13.443 PRESSAVG: 42569000 -72.0603 13.1506 -44.5253 13.1506 68.5403 -25.5796 -44.5253 -25.5796 -0.139909 GPRESSAVG: 42569000 -71.831 13.9057 -44.9037 11.1188 67.8335 -25.4905 -45.6784 -26.0239 0.46965 TIMING: 42569000 CPU: 37581.6, 0.00962222/step Wall: 37581.6, 0.00962222/step, 19.8619 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42569000 1917.2850 10468.3936 6936.2567 105.9284 -81344.8325 492.6623 0.0000 0.0000 24329.9933 -37094.3132 309.1887 -61424.3065 -36925.4759 310.3249 64.0786 82.4828 351522.1725 -1.2199 -1.1759 PRESSURE: 42569500 -276.47 327.703 -23.4848 327.703 -195.573 170.153 -23.4848 170.153 -34.8809 GPRESSURE: 42569500 -147.745 338.815 -11.4335 214.91 -200.999 153.146 39.9267 116.731 -47.8639 PRESSAVG: 42569500 0.144567 -30.6706 14.5877 -30.6706 -26.0852 17.4981 14.5877 17.4981 11.4092 GPRESSAVG: 42569500 0.1518 -31.4578 14.9437 -31.1602 -25.6963 17.247 16.0382 16.0496 10.9076 TIMING: 42569500 CPU: 37586.5, 0.00970989/step Wall: 37586.5, 0.00970989/step, 20.0415 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42569500 1885.1601 10381.4092 6932.7579 92.3014 -81417.1814 666.0367 0.0000 0.0000 24503.7892 -36955.7269 311.3973 -61459.5161 -36779.0306 311.2740 -168.9745 -132.2024 350644.8040 -4.8438 -4.8790 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 348.454 -33.4551 -149.457 -33.4551 -273.666 -10.2759 -149.457 -10.2759 -12.9953 GPRESSURE: 42570000 275.033 93.7126 -63.1999 -135.359 -165.128 -58.9827 -52.0382 48.8334 -35.3003 PRESSAVG: 42570000 -34.1272 30.3844 -35.2078 30.3844 31.9381 74.3635 -35.2078 74.3635 3.67686 GPRESSAVG: 42570000 -33.5452 31.4537 -35.7114 31.5427 31.54 73.5973 -37.7827 74.6282 4.11662 TIMING: 42570000 CPU: 37591.3, 0.00970353/step Wall: 37591.3, 0.00970353/step, 20.027 hours remaining, 3932.921875 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: 42570000 1904.4977 10253.6088 6914.2044 91.9764 -81078.9938 412.8671 0.0000 0.0000 24612.2533 -36889.5861 312.7757 -61501.8394 -36705.3608 310.3914 20.5976 24.8684 350267.1681 0.4959 0.7038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42570000 PRESSURE: 42570500 -114.889 410.481 22.2151 410.481 121.405 -146.325 22.2151 -146.325 -9.18995 GPRESSURE: 42570500 -86.073 397.541 109.665 312.523 103.627 -90.49 13.2514 -49.6991 5.3653 PRESSAVG: 42570500 -15.57 -30.508 -32.6645 -30.508 6.12772 56.3863 -32.6645 56.3863 16.9459 GPRESSAVG: 42570500 -14.0448 -32.6057 -32.1571 -29.3645 7.3214 58.8037 -32.0669 55.0107 16.1082 TIMING: 42570500 CPU: 37596.2, 0.00971513/step Wall: 37596.2, 0.00971512/step, 20.0496 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42570500 1871.1475 10495.8573 6904.2832 95.4569 -81644.1511 779.8948 0.0000 0.0000 24355.3977 -37142.1137 309.5116 -61497.5114 -36969.7906 310.0690 -0.8913 7.6399 351241.0424 2.5012 3.1283 LDB: ============= START OF LOAD BALANCING ============== 37598.4 LDB: ============== END OF LOAD BALANCING =============== 37598.4 LDB: =============== DONE WITH MIGRATION ================ 37598.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37598.7 LDB: Largest compute 78 load 0.044652 is 13.6% of average load 0.329425 LDB: Average compute 0.012461 is 3.8% of average load 0.329425 LDB: TIME 37598.8 LOAD: AVG 0.329425 MAX 0.352457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37598.8 LOAD: AVG 0.329425 MAX 0.352457 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37598.8 LOAD: AVG 0.329425 MAX 0.349031 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37598.8 LDB: =============== DONE WITH MIGRATION ================ 37598.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42571000 426.067 48.2354 -54.9517 48.2354 -152.563 151.825 -54.9517 151.825 228.37 GPRESSURE: 42571000 355.658 -29.4228 -124.419 -213.273 -0.80219 175.841 -274.597 162.066 201.937 PRESSAVG: 42571000 4.5339 21.4865 -26.7265 21.4865 12.7828 14.7477 -26.7265 14.7477 17.9393 GPRESSAVG: 42571000 2.82472 21.5763 -24.5899 21.24 13.5564 13.1925 -24.9631 14.7552 19.2132 TIMING: 42571000 CPU: 37601, 0.00967301/step Wall: 37601, 0.00967301/step, 19.9613 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42571000 1905.5715 10422.5486 6959.1579 96.6569 -81619.9020 806.1330 0.0000 0.0000 24387.1037 -37042.7304 309.9145 -61429.8341 -36866.2905 309.8926 167.2916 185.5976 350427.9577 11.7520 11.8648 PRESSURE: 42571500 201.81 69.8311 -117.888 69.8311 221.231 -236.417 -117.888 -236.417 290.172 GPRESSURE: 42571500 219.108 311.613 -104.841 16.4102 310.109 -251.822 45.0003 -238.904 203.028 PRESSAVG: 42571500 18.4003 1.95746 -17.1745 1.95746 -45.8621 46.955 -17.1745 46.955 18.4537 GPRESSAVG: 42571500 20.7225 2.70496 -17.827 2.78585 -46.0727 48.6114 -16.9243 46.7213 19.2137 TIMING: 42571500 CPU: 37605.8, 0.00966082/step Wall: 37605.8, 0.00966082/step, 19.9348 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42571500 1825.1254 10508.4501 6982.1013 86.6646 -81634.3562 834.1323 0.0000 0.0000 24420.9114 -36976.9712 310.3441 -61397.8825 -36803.9759 310.3005 237.7374 244.0814 351196.8094 -3.0027 -2.0455 PRESSURE: 42572000 32.9094 -103.828 516.767 -103.828 220.333 108.457 516.767 108.457 547.735 GPRESSURE: 42572000 -2.10354 -103.719 425.222 -93.3057 286.901 28.7145 490.2 211.838 614.627 PRESSAVG: 42572000 16.4106 -45.5803 35.6474 -45.5803 21.1393 13.4143 35.6474 13.4143 34.9486 GPRESSAVG: 42572000 16.1777 -44.417 34.4107 -45.4958 20.8574 12.637 39.044 12.9502 34.7457 TIMING: 42572000 CPU: 37610.7, 0.00975215/step Wall: 37610.7, 0.00975215/step, 20.1219 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42572000 1843.4917 10599.0019 6922.2120 82.4246 -81408.6878 588.0264 0.0000 0.0000 24208.6908 -37164.8404 307.6472 -61373.5312 -36997.5404 309.3975 266.9925 299.8082 348634.6544 24.1662 23.9269 LDB: ============= START OF LOAD BALANCING ============== 37613.9 LDB: ============== END OF LOAD BALANCING =============== 37613.9 LDB: =============== DONE WITH MIGRATION ================ 37613.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37614.3 LDB: Largest compute 2464 load 0.044288 is 13.4% of average load 0.330687 LDB: Average compute 0.012481 is 3.8% of average load 0.330687 LDB: TIME 37614.3 LOAD: AVG 0.330687 MAX 0.360327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37614.3 LOAD: AVG 0.330687 MAX 0.360327 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37614.3 LOAD: AVG 0.330687 MAX 0.35029 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37614.3 LDB: =============== DONE WITH MIGRATION ================ 37614.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42572500 -264.918 -208.565 379.151 -208.565 -200.399 597.667 379.151 597.667 -72.6649 GPRESSURE: 42572500 -198.158 -307.899 504.076 -243.255 -247.011 478.496 285.948 602.19 -33.112 PRESSAVG: 42572500 13.7938 -19.2385 20.4881 -19.2385 -37.9705 -15.5213 20.4881 -15.5213 -30.8781 GPRESSAVG: 42572500 13.537 -18.151 21.958 -23.8705 -37.4538 -15.928 19.8608 -13.5808 -31.6799 TIMING: 42572500 CPU: 37615.6, 0.00973911/step Wall: 37615.6, 0.00973911/step, 20.0937 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42572500 1901.6298 10359.3783 6921.3798 86.3851 -81198.7224 601.2742 0.0000 0.0000 24250.2053 -37078.4700 308.1748 -61328.6753 -36896.6485 309.1722 -179.3274 -159.4273 350677.9478 -18.3516 -18.5322 PRESSURE: 42573000 -316.06 -67.5987 248.076 -67.5987 -31.4475 -183.424 248.076 -183.424 357.197 GPRESSURE: 42573000 -395.9 109.323 318.868 15.0247 92.42 -35.042 325.107 -154.099 321.712 PRESSAVG: 42573000 23.5471 -65.8603 18.7837 -65.8603 28.6312 -46.1431 18.7837 -46.1431 -5.01023 GPRESSAVG: 42573000 22.1989 -65.8875 20.6487 -66.1309 29.9774 -47.1593 17.9179 -45.8577 -5.57798 TIMING: 42573000 CPU: 37620.4, 0.00965113/step Wall: 37620.4, 0.00965113/step, 19.9108 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42573000 1926.6784 10493.8559 6880.0065 73.2155 -81367.2456 651.1177 0.0000 0.0000 24326.7886 -37015.5830 309.1480 -61342.3716 -36845.3149 310.0810 3.2299 6.0773 349882.0902 15.7227 15.5327 PRESSURE: 42573500 -719.305 -182.562 -232.732 -182.562 53.8404 244.018 -232.732 244.018 -316.718 GPRESSURE: 42573500 -706.295 -35.7692 -293.02 -177.607 -13.7733 136.177 -169.701 104.331 -211.612 PRESSAVG: 42573500 -20.042 -25.9359 -2.99903 -25.9359 -12.8225 12.6243 -2.99903 12.6243 10.0892 GPRESSAVG: 42573500 -20.3406 -26.0165 -4.37912 -23.5607 -12.7306 13.1594 -2.92853 12.9889 12.7542 TIMING: 42573500 CPU: 37625.3, 0.00971276/step Wall: 37625.3, 0.00971276/step, 20.0366 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42573500 1965.5426 10576.9108 6884.0133 79.2066 -81353.0355 452.6262 0.0000 0.0000 24419.1744 -36975.5616 310.3220 -61394.7360 -36806.1313 310.3590 -327.3942 -310.5599 350028.7761 -7.5918 -6.7724 LDB: ============= START OF LOAD BALANCING ============== 37629.4 LDB: ============== END OF LOAD BALANCING =============== 37629.4 LDB: =============== DONE WITH MIGRATION ================ 37629.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37629.8 LDB: Largest compute 77 load 0.045333 is 13.8% of average load 0.328684 LDB: Average compute 0.012490 is 3.8% of average load 0.328684 LDB: TIME 37629.8 LOAD: AVG 0.328684 MAX 0.354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37629.8 LOAD: AVG 0.328684 MAX 0.354 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37629.8 LOAD: AVG 0.328684 MAX 0.347106 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37629.8 LDB: =============== DONE WITH MIGRATION ================ 37629.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42574000 -449.083 -145.93 247.113 -145.93 -47.5803 237.141 247.113 237.141 -152.186 GPRESSURE: 42574000 -271.027 -155.178 280.747 -80.4387 -208.663 228.65 124.888 154.857 -76.8013 PRESSAVG: 42574000 -50.5818 -47.9327 -70.3553 -47.9327 -2.68193 35.8647 -70.3553 35.8647 -2.98017 GPRESSAVG: 42574000 -49.9269 -46.7892 -68.5604 -47.7651 -1.89658 36.7756 -70.5536 38.5541 -3.57686 TIMING: 42574000 CPU: 37630.1, 0.00975411/step Wall: 37630.1, 0.00975411/step, 20.1206 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42574000 1909.9869 10464.7888 6881.9305 102.8058 -81442.9153 522.2459 0.0000 0.0000 24458.1983 -37102.9591 310.8180 -61561.1574 -36932.0288 309.9027 -216.2832 -185.4971 350384.4096 -18.7480 -18.4668 PRESSURE: 42574500 72.1346 -484.837 192.966 -484.837 16.314 -197.791 192.966 -197.791 -64.2066 GPRESSURE: 42574500 113.186 -375.463 121.064 -440.051 25.6451 -214.994 68.8365 20.4483 -2.21955 PRESSAVG: 42574500 -72.1592 12.5373 23.8606 12.5373 2.78918 -29.3895 23.8606 -29.3895 29.5864 GPRESSAVG: 42574500 -72.9824 13.3152 24.7432 12.8321 2.98574 -29.745 23.1027 -30.2953 28.5277 TIMING: 42574500 CPU: 37635, 0.00963901/step Wall: 37635, 0.00963901/step, 19.8818 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42574500 1889.2689 10286.6386 6912.9724 91.1696 -81495.7323 605.7094 0.0000 0.0000 24528.4502 -37181.5232 311.7107 -61709.9734 -37007.4424 310.1208 8.0807 45.5373 349859.9201 -13.2612 -13.8230 WRITING COORDINATES TO DCD FILE AT STEP 42575000 WRITING COORDINATES TO RESTART FILE AT STEP 42575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42575000 269.588 28.5091 221.099 28.5091 180.988 -205.831 221.099 -205.831 79.6212 GPRESSURE: 42575000 318.66 13.8428 287.684 81.2152 148.099 -330.16 264.255 -266.329 139.357 PRESSAVG: 42575000 35.0255 -22.9307 46.8398 -22.9307 46.6721 8.46354 46.8398 8.46354 -0.708493 GPRESSAVG: 42575000 35.1999 -21.3306 45.6526 -21.6052 45.9434 7.84481 46.4543 10.0264 -1.33439 TIMING: 42575000 CPU: 37639.8, 0.00969034/step Wall: 37639.8, 0.00969034/step, 19.9863 hours remaining, 3932.921875 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: 42575000 1906.7228 10635.8577 6933.4290 89.8166 -81603.4241 797.6726 0.0000 0.0000 24332.0458 -36907.8797 309.2148 -61239.9255 -36744.4493 310.2753 176.7323 202.0387 350380.9789 26.9964 26.6030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42575000 LDB: ============= START OF LOAD BALANCING ============== 37644.9 LDB: ============== END OF LOAD BALANCING =============== 37644.9 LDB: =============== DONE WITH MIGRATION ================ 37644.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37645.3 LDB: Largest compute 2464 load 0.043681 is 13.3% of average load 0.329375 LDB: Average compute 0.012455 is 3.8% of average load 0.329375 LDB: TIME 37645.3 LOAD: AVG 0.329375 MAX 0.351396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37645.3 LOAD: AVG 0.329375 MAX 0.351396 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37645.3 LOAD: AVG 0.329375 MAX 0.34874 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37645.3 LDB: =============== DONE WITH MIGRATION ================ 37645.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42575500 51.2065 -361.583 -138.419 -361.583 -76.2215 200.697 -138.419 200.697 67.6941 GPRESSURE: 42575500 -63.3269 -394.7 -266.378 -345.797 -26.6169 162.347 -92.6145 162.679 202.334 PRESSAVG: 42575500 52.6318 -20.8184 -33.7674 -20.8184 -66.9658 -28.3099 -33.7674 -28.3099 -5.99978 GPRESSAVG: 42575500 54.3147 -21.0477 -33.6287 -22.8232 -67.936 -28.8849 -34.0791 -29.1635 -5.23819 TIMING: 42575500 CPU: 37644.6, 0.00965143/step Wall: 37644.6, 0.00965143/step, 19.9047 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42575500 1920.3975 10411.2381 6891.0933 92.5191 -81759.1633 855.5596 0.0000 0.0000 24371.4939 -37216.8618 309.7161 -61588.3557 -37048.4132 309.4671 14.2264 37.4633 349866.1406 -6.7779 -6.2865 PRESSURE: 42576000 -328.12 -263.37 -269.674 -263.37 -240.069 -234.39 -269.674 -234.39 -401.189 GPRESSURE: 42576000 -254.41 -323.639 -376.068 -260.712 -243.042 -224.512 -245.482 -94.5413 -387.088 PRESSAVG: 42576000 1.75908 -67.7406 23.324 -67.7406 34.2413 32.1012 23.324 32.1012 -4.55627 GPRESSAVG: 42576000 2.00653 -68.7267 24.2107 -66.4988 33.5293 32.7119 24.2261 30.2751 -4.01694 TIMING: 42576000 CPU: 37649.4, 0.00957656/step Wall: 37649.4, 0.00957656/step, 19.749 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42576000 1914.8408 10470.1869 6881.1930 96.4569 -81381.0035 618.5739 0.0000 0.0000 24442.3650 -36957.3872 310.6168 -61399.7522 -36784.4847 310.6097 -323.1263 -294.8466 351091.5154 10.4814 10.5063 PRESSURE: 42576500 140.381 12.2545 -42.594 12.2545 -417.764 212.748 -42.594 212.748 -231.314 GPRESSURE: 42576500 5.86467 63.3916 -36.0388 -39.3046 -237.912 281.809 -19.8689 177.115 -189.743 PRESSAVG: 42576500 98.1524 -65.926 19.0148 -65.926 -25.2034 -3.20626 19.0148 -3.20626 11.2894 GPRESSAVG: 42576500 96.4792 -65.5424 19.4662 -65.8269 -26.3999 -1.38654 18.3559 -5.00931 11.5615 TIMING: 42576500 CPU: 37654.3, 0.00968964/step Wall: 37654.3, 0.00968964/step, 19.9809 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42576500 1924.7238 10302.8270 6874.9501 83.5116 -81650.8325 626.4842 0.0000 0.0000 24344.4867 -37493.8490 309.3729 -61838.3357 -37315.4629 309.9116 -169.5655 -140.5966 351051.8272 28.0795 27.2136 LDB: ============= START OF LOAD BALANCING ============== 37660.3 LDB: ============== END OF LOAD BALANCING =============== 37660.3 LDB: =============== DONE WITH MIGRATION ================ 37660.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37660.7 LDB: Largest compute 78 load 0.041060 is 12.5% of average load 0.329159 LDB: Average compute 0.012456 is 3.8% of average load 0.329159 LDB: TIME 37660.7 LOAD: AVG 0.329159 MAX 0.346945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37660.7 LOAD: AVG 0.329159 MAX 0.346945 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37660.7 LOAD: AVG 0.329159 MAX 0.346945 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37660.7 LDB: =============== DONE WITH MIGRATION ================ 37660.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42577000 -700.876 159.345 -42.1819 159.345 -369.03 395.969 -42.1819 395.969 -162.04 GPRESSURE: 42577000 -663.527 147.339 -70.5319 34.8934 -365.581 390.372 -83.7685 510.931 -161.962 PRESSAVG: 42577000 1.37266 -44.1608 57.6777 -44.1608 23.3472 66.918 57.6777 66.918 12.1609 GPRESSAVG: 42577000 1.76734 -44.1945 57.596 -43.719 21.6844 65.8083 58.32 66.1923 11.873 TIMING: 42577000 CPU: 37659.1, 0.00972516/step Wall: 37659.1, 0.00972516/step, 20.0527 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42577000 1974.2371 10317.4715 6905.4367 92.1324 -81208.7089 602.7337 0.0000 0.0000 24370.1827 -36946.5149 309.6995 -61316.6976 -36774.2991 309.6579 -410.6486 -397.0232 350437.1565 12.2936 11.7749 PRESSURE: 42577500 215.342 47.7357 -92.2529 47.7357 192.355 150.882 -92.2529 150.882 -6.71043 GPRESSURE: 42577500 256.567 -18.6418 -64.4896 133.379 147.039 164.44 -308.375 69.4904 69.8959 PRESSAVG: 42577500 -21.9551 -44.6769 4.77332 -44.6769 -18.1964 -12.9723 4.77332 -12.9723 22.2069 GPRESSAVG: 42577500 -23.537 -45.1858 3.9173 -45.6201 -18.9509 -12.4514 5.19657 -12.4388 21.4628 TIMING: 42577500 CPU: 37664, 0.00962893/step Wall: 37664, 0.00962893/step, 19.853 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42577500 1869.4771 10488.9859 6890.2511 84.7600 -81370.1706 832.4123 0.0000 0.0000 24471.5647 -36732.7196 310.9878 -61204.2843 -36555.7753 310.8143 133.6622 157.8340 350770.8627 -5.9815 -7.0083 PRESSURE: 42578000 -140.678 333.804 -25.6416 333.804 -505.594 -220.107 -25.6416 -220.107 -157.452 GPRESSURE: 42578000 -110.522 258.77 15.1683 222.274 -511.378 -221.05 -196.355 -260.106 -215.53 PRESSAVG: 42578000 54.1326 48.2104 -9.84919 48.2104 -27.4721 -21.4898 -9.84919 -21.4898 -24.2306 GPRESSAVG: 42578000 56.3717 47.4449 -10.851 49.0019 -28.4036 -23.8279 -9.54305 -20.8156 -26.3023 TIMING: 42578000 CPU: 37668.8, 0.00960458/step Wall: 37668.8, 0.00960458/step, 19.8014 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42578000 1970.2636 10537.2223 6896.0219 104.7842 -81637.2444 709.5918 0.0000 0.0000 24207.7105 -37211.6501 307.6347 -61419.3606 -37033.6952 311.2345 -267.9079 -279.1437 349961.5900 0.8099 0.5553 PRESSURE: 42578500 -539.543 -4.35318 82.2623 -4.35318 -203.376 -79.6444 82.2623 -79.6444 -379.578 GPRESSURE: 42578500 -402.865 -117.934 175.42 -144.977 -151.283 -100.662 120.028 -95.6824 -550.797 PRESSAVG: 42578500 29.5263 11.9955 -34.3612 11.9955 -11.7248 -5.54793 -34.3612 -5.54793 7.25842 GPRESSAVG: 42578500 29.382 13.0815 -33.9382 10.9093 -10.8615 -7.49924 -33.4728 -5.12202 7.49484 TIMING: 42578500 CPU: 37673.6, 0.00965119/step Wall: 37673.6, 0.00965119/step, 19.8962 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42578500 1869.7808 10487.8119 6848.3313 91.7066 -81505.4458 668.5694 0.0000 0.0000 24313.9181 -37225.3277 308.9844 -61539.2458 -37049.7013 309.7791 -374.1657 -368.3153 351704.5299 8.3533 8.6718 LDB: ============= START OF LOAD BALANCING ============== 37675.8 LDB: ============== END OF LOAD BALANCING =============== 37675.8 LDB: =============== DONE WITH MIGRATION ================ 37675.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37676.2 LDB: Largest compute 2464 load 0.045882 is 13.9% of average load 0.330085 LDB: Average compute 0.012454 is 3.8% of average load 0.330085 LDB: TIME 37676.2 LOAD: AVG 0.330085 MAX 0.358255 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37676.2 LOAD: AVG 0.330085 MAX 0.358255 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37676.2 LOAD: AVG 0.330085 MAX 0.349266 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37676.2 LDB: =============== DONE WITH MIGRATION ================ 37676.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42579000 8.44701 -210.052 140.365 -210.052 90.3622 -149.599 140.365 -149.599 156.285 GPRESSURE: 42579000 -58.3459 -391.815 333.775 -222.039 136.879 -74.5693 -4.22283 -15.6406 220.66 PRESSAVG: 42579000 -7.08816 -1.7424 -0.221356 -1.7424 -28.3058 24.3278 -0.221356 24.3278 9.19965 GPRESSAVG: 42579000 -9.38566 -2.33594 -0.464712 -1.3556 -27.2061 25.4531 0.1535 24.8039 7.45533 TIMING: 42579000 CPU: 37678.4, 0.00964463/step Wall: 37678.4, 0.00964463/step, 19.8813 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42579000 1884.2178 10427.8412 6894.0004 91.0266 -81435.3067 669.9291 0.0000 0.0000 24497.1851 -36971.1064 311.3134 -61468.2915 -36789.6801 310.0699 85.0316 99.7309 350240.1152 -8.7314 -9.7121 PRESSURE: 42579500 -52.1307 428.843 32.9411 428.843 -290.665 -39.9624 32.9411 -39.9624 54.5847 GPRESSURE: 42579500 111.187 303.759 17.2137 202.875 -290.296 -110.592 -26.8523 -67.0459 -9.21121 PRESSAVG: 42579500 17.7969 45.5987 35.3209 45.5987 36.5982 7.81684 35.3209 7.81684 -18.3114 GPRESSAVG: 42579500 19.0837 45.3751 37.1961 44.5304 34.5222 8.71391 35.8635 7.18856 -17.5953 TIMING: 42579500 CPU: 37683.2, 0.00963957/step Wall: 37683.2, 0.00963957/step, 19.8696 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42579500 1914.4547 10248.7230 6906.1290 82.2918 -81628.1981 812.8310 0.0000 0.0000 24466.5766 -37197.1921 310.9244 -61663.7687 -37008.2490 310.1225 -96.0705 -62.7733 350772.2171 12.0279 12.0035 PRESSURE: 42580000 -67.6453 -101.646 -126.828 -101.646 178.502 53.8451 -126.828 53.8451 -318.264 GPRESSURE: 42580000 28.1685 -230.651 -215.058 -74.6711 143.203 124.098 29.4651 67.4918 -327.58 PRESSAVG: 42580000 41.1044 -8.83924 20.6977 -8.83924 -60.5403 45.4198 20.6977 45.4198 0.924128 GPRESSAVG: 42580000 39.4133 -11.1947 20.6764 -8.51783 -59.602 44.4702 21.6057 47.817 0.0361017 TIMING: 42580000 CPU: 37688, 0.00962869/step Wall: 37688, 0.00962869/step, 19.8458 hours remaining, 3932.921875 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: 42580000 1879.3107 10347.3176 6878.3361 98.7270 -81208.9712 492.3440 0.0000 0.0000 24332.8329 -37180.1030 309.2248 -61512.9358 -37010.8063 309.2752 -69.1359 -52.0694 351627.6109 -6.1706 -6.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42580000 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 LDB: ============= START OF LOAD BALANCING ============== 37691.3 LDB: ============== END OF LOAD BALANCING =============== 37691.3 LDB: =============== DONE WITH MIGRATION ================ 37691.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37691.7 LDB: Largest compute 2464 load 0.044669 is 13.6% of average load 0.329250 LDB: Average compute 0.012417 is 3.8% of average load 0.329250 LDB: TIME 37691.7 LOAD: AVG 0.32925 MAX 0.356339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37691.7 LOAD: AVG 0.32925 MAX 0.356339 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37691.7 LOAD: AVG 0.32925 MAX 0.347894 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37691.7 LDB: =============== DONE WITH MIGRATION ================ 37691.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42580500 250.434 -111.782 -383.787 -111.782 -97.5874 156.989 -383.787 156.989 -262.795 GPRESSURE: 42580500 298.006 -77.6663 -389.382 -41.1661 -139.77 266.41 -54.5536 53.6016 -180.949 PRESSAVG: 42580500 19.9832 -30.8762 -34.5013 -30.8762 -19.4582 19.3497 -34.5013 19.3497 -24.8213 GPRESSAVG: 42580500 17.8752 -32.5697 -33.1834 -31.5664 -20.7255 20.2763 -35.2615 19.534 -24.3389 TIMING: 42580500 CPU: 37693, 0.00985097/step Wall: 37693, 0.00985097/step, 20.3026 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42580500 1896.4307 10369.3224 6947.8115 78.6387 -81351.6237 569.5448 0.0000 0.0000 24355.7337 -37134.1419 309.5158 -61489.8756 -36953.8413 309.5616 -36.6494 -7.5708 350160.1645 -8.0988 -9.0631 PRESSURE: 42581000 601.893 4.72601 261.144 4.72601 -187.645 -97.3575 261.144 -97.3575 -234.018 GPRESSURE: 42581000 571.084 -74.8566 321.496 -271.212 -134.258 122.788 468.086 2.41796 -214.626 PRESSAVG: 42581000 -16.7637 -13.4042 -3.66898 -13.4042 -10.5553 36.508 -3.66898 36.508 -21.054 GPRESSAVG: 42581000 -17.2072 -12.1683 -3.99939 -13.821 -11.366 35.7173 -3.1821 35.7363 -20.124 TIMING: 42581000 CPU: 37697.8, 0.00969498/step Wall: 37697.8, 0.00969498/step, 19.9797 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42581000 1917.5376 10395.9127 6895.2802 79.5454 -81567.8529 694.2384 0.0000 0.0000 24275.2470 -37310.0916 308.4930 -61585.3386 -37137.8819 308.8964 60.0766 74.0669 350634.7185 -16.1243 -16.2324 PRESSURE: 42581500 -1.47383 189.823 337.213 189.823 174.708 -227.612 337.213 -227.612 467.988 GPRESSURE: 42581500 19.8357 285.907 322.654 103.678 80.2925 -218.847 167.118 -45.662 633.848 PRESSAVG: 42581500 16.6209 -51.3328 42.0124 -51.3328 -3.02921 43.2268 42.0124 43.2268 22.341 GPRESSAVG: 42581500 14.0087 -52.6962 41.0176 -51.8261 -2.52581 42.8049 42.6157 42.9433 23.2472 TIMING: 42581500 CPU: 37702.6, 0.00964592/step Wall: 37702.6, 0.00964592/step, 19.8773 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42581500 1864.0047 10434.5465 6898.8223 80.5778 -81578.3723 771.8120 0.0000 0.0000 24343.8136 -37184.7953 309.3644 -61528.6089 -36996.9149 309.3279 213.7406 244.6587 351215.2937 11.9776 11.5767 LDB: ============= START OF LOAD BALANCING ============== 37706.8 LDB: ============== END OF LOAD BALANCING =============== 37706.8 LDB: =============== DONE WITH MIGRATION ================ 37706.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37707.1 LDB: Largest compute 2464 load 0.043751 is 13.3% of average load 0.329250 LDB: Average compute 0.012464 is 3.8% of average load 0.329250 LDB: TIME 37707.2 LOAD: AVG 0.32925 MAX 0.353526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37707.2 LOAD: AVG 0.32925 MAX 0.353526 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37707.2 LOAD: AVG 0.32925 MAX 0.348233 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37707.2 LDB: =============== DONE WITH MIGRATION ================ 37707.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42582000 -380.942 116.676 -331.533 116.676 219.383 -110.285 -331.533 -110.285 439.991 GPRESSURE: 42582000 -218.226 346.727 -379.849 48.9942 139.223 -240.425 -374.678 -194.811 425.782 PRESSAVG: 42582000 9.07586 -1.80521 11.6825 -1.80521 -4.40742 34.6741 11.6825 34.6741 -21.1923 GPRESSAVG: 42582000 9.96186 -0.898486 12.909 -1.13568 -3.57824 33.7136 10.1062 34.035 -21.5383 TIMING: 42582000 CPU: 37707.5, 0.00970184/step Wall: 37707.5, 0.00970183/step, 19.9912 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42582000 1878.1646 10517.6069 6866.6447 83.5917 -81678.2442 733.6100 0.0000 0.0000 24339.0333 -37259.5931 309.3036 -61598.6263 -37073.5433 310.2792 92.8107 115.5929 350899.3585 -5.5080 -5.0516 PRESSURE: 42582500 -660.409 84.9974 -116.494 84.9974 -392.302 80.3107 -116.494 80.3107 -492.343 GPRESSURE: 42582500 -530.415 -83.0789 -155.249 191.024 -409.734 277.142 -109.741 -95.9523 -548.761 PRESSAVG: 42582500 20.7605 -72.2576 20.8482 -72.2576 -39.8306 47.3579 20.8482 47.3579 10.0556 GPRESSAVG: 42582500 20.8102 -75.7389 21.6941 -71.7068 -38.9607 47.4951 23.3401 45.9316 11.7701 TIMING: 42582500 CPU: 37712.3, 0.00967497/step Wall: 37712.3, 0.00967497/step, 19.9345 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42582500 1933.2905 10460.4183 6938.9060 82.4906 -81426.2786 543.0710 0.0000 0.0000 24525.6763 -36942.4259 311.6755 -61468.1022 -36760.7547 311.8152 -515.0178 -496.3033 350240.4888 -3.0048 -2.1268 PRESSURE: 42583000 43.4463 150.568 -93.7547 150.568 -382.602 328.838 -93.7547 328.838 -699.55 GPRESSURE: 42583000 137.973 218.249 -44.6747 169.479 -407.629 360.783 -93.0439 91.3595 -746.892 PRESSAVG: 42583000 -16.2515 -72.9521 -26.3727 -72.9521 -13.0872 16.5722 -26.3727 16.5722 14.2426 GPRESSAVG: 42583000 -16.4929 -72.9958 -25.0809 -72.7962 -13.2455 16.873 -26.5246 18.3588 13.6709 TIMING: 42583000 CPU: 37717.2, 0.00967339/step Wall: 37717.2, 0.00967339/step, 19.9299 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42583000 1928.6295 10591.8245 6951.5028 106.8727 -81446.2443 720.2814 0.0000 0.0000 24511.3744 -36635.7590 311.4937 -61147.1333 -36461.7216 311.9715 -346.2351 -338.8496 352387.2933 -5.0320 -5.3558 LDB: ============= START OF LOAD BALANCING ============== 37722.2 LDB: ============== END OF LOAD BALANCING =============== 37722.2 LDB: =============== DONE WITH MIGRATION ================ 37722.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37722.6 LDB: Largest compute 78 load 0.042387 is 12.8% of average load 0.329862 LDB: Average compute 0.012491 is 3.8% of average load 0.329862 LDB: TIME 37722.6 LOAD: AVG 0.329862 MAX 0.360387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37722.6 LOAD: AVG 0.329862 MAX 0.360387 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37722.6 LOAD: AVG 0.329862 MAX 0.348143 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37722.6 LDB: =============== DONE WITH MIGRATION ================ 37722.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42583500 39.0239 -241.876 -7.11469 -241.876 -137.247 -119.963 -7.11469 -119.963 -211.751 GPRESSURE: 42583500 1.17497 -276.585 -29.5901 77.7661 -77.4345 -114.578 94.472 -257.957 -141.938 PRESSAVG: 42583500 24.461 67.2319 7.50202 67.2319 -18.3509 43.1943 7.50202 43.1943 -21.0127 GPRESSAVG: 42583500 22.9749 69.7073 6.1402 66.1986 -16.7598 44.1086 9.30834 44.1129 -20.9511 TIMING: 42583500 CPU: 37722, 0.00968621/step Wall: 37722, 0.00968621/step, 19.9549 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42583500 1955.0626 10425.3882 6873.4180 86.4827 -81314.6218 528.9921 0.0000 0.0000 24761.4430 -36683.8351 314.6716 -61445.2781 -36502.3895 312.0352 -103.3248 -72.7326 350197.3451 -4.9675 -4.9120 PRESSURE: 42584000 331.81 -334.026 -30.9527 -334.026 -290.935 321.597 -30.9527 321.597 214.832 GPRESSURE: 42584000 355.163 -204.675 -115.97 -216.504 -279.119 498.813 167.83 83.7743 251.485 PRESSAVG: 42584000 7.80409 -15.3424 14.046 -15.3424 -9.14026 18.8619 14.046 18.8619 -25.2294 GPRESSAVG: 42584000 8.18024 -16.5552 13.7284 -12.922 -9.81016 20.4958 12.7129 18.3891 -25.8972 TIMING: 42584000 CPU: 37726.8, 0.0096693/step Wall: 37726.8, 0.0096693/step, 19.9188 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42584000 1957.7727 10490.6610 6931.0447 96.5802 -81574.6846 780.8369 0.0000 0.0000 24530.9280 -36786.8611 311.7422 -61317.7891 -36609.4099 312.5093 85.2356 109.1766 351106.8747 -8.8552 -9.1757 PRESSURE: 42584500 -134.1 -270.555 -30.0851 -270.555 -136.462 323.935 -30.0851 323.935 95.4745 GPRESSURE: 42584500 7.15178 -219.74 -148.993 -176.955 -40.5509 230.631 -63.0018 357.921 -80.9967 PRESSAVG: 42584500 45.354 -56.533 -46.2897 -56.533 -35.2589 11.9596 -46.2897 11.9596 6.81319 GPRESSAVG: 42584500 46.1034 -56.5083 -47.6309 -54.8507 -36.0446 12.3173 -49.2052 14.1277 8.77849 TIMING: 42584500 CPU: 37731.7, 0.00967999/step Wall: 37731.7, 0.00967999/step, 19.9394 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42584500 1918.2613 10490.6082 6939.4981 90.4466 -81094.5412 588.4431 0.0000 0.0000 24618.9403 -36448.3436 312.8607 -61067.2839 -36268.6710 312.2057 -58.3626 -38.1319 351174.6803 5.6361 6.2791 LDB: ============= START OF LOAD BALANCING ============== 37737.7 LDB: ============== END OF LOAD BALANCING =============== 37737.7 LDB: =============== DONE WITH MIGRATION ================ 37737.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37738.1 LDB: Largest compute 2464 load 0.041959 is 12.7% of average load 0.330262 LDB: Average compute 0.012466 is 3.8% of average load 0.330262 LDB: TIME 37738.1 LOAD: AVG 0.330262 MAX 0.35687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37738.1 LOAD: AVG 0.330262 MAX 0.35687 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37738.1 LOAD: AVG 0.330262 MAX 0.349774 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37738.1 LDB: =============== DONE WITH MIGRATION ================ 37738.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42585000 120.612 -24.9137 -201.35 -24.9137 376.592 -335.023 -201.35 -335.023 -123.87 GPRESSURE: 42585000 161.16 66.2202 -172.795 -104.746 366.15 -259.057 -297.164 -461.203 -59.4976 PRESSAVG: 42585000 3.25167 -84.5548 -7.07732 -84.5548 73.1686 -27.1904 -7.07732 -27.1904 -21.4977 GPRESSAVG: 42585000 3.87156 -83.8988 -7.24603 -84.6255 73.5011 -25.3216 -5.06898 -28.3709 -21.2721 TIMING: 42585000 CPU: 37736.5, 0.00969015/step Wall: 37736.5, 0.00969015/step, 19.959 hours remaining, 3932.921875 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: 42585000 1913.4092 10467.0793 6891.2794 67.1014 -81194.2893 661.0063 0.0000 0.0000 24623.5579 -36570.8559 312.9194 -61194.4138 -36392.7386 313.0956 124.4444 155.9375 350724.5991 18.3075 18.7002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42585000 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: 42585500 -188.443 -153.106 250.458 -153.106 -134.982 8.08502 250.458 8.08502 329.699 GPRESSURE: 42585500 -177.654 -168.875 255.369 28.8914 -30.7924 107.852 106.184 208.635 262.734 PRESSAVG: 42585500 25.7415 -58.2089 9.29102 -58.2089 -29.1794 43.884 9.29102 43.884 46.4998 GPRESSAVG: 42585500 26.396 -57.8684 10.1284 -60.2372 -27.1726 44.5816 8.94964 43.755 48.6246 TIMING: 42585500 CPU: 37741.4, 0.0096839/step Wall: 37741.4, 0.0096839/step, 19.9448 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42585500 1879.1980 10477.6671 6887.6013 93.5310 -81193.9608 617.2802 0.0000 0.0000 24541.1297 -36697.5535 311.8719 -61238.6832 -36518.8474 312.5146 2.0914 18.0961 351844.7965 14.3540 15.9494 PRESSURE: 42586000 -469.614 59.5374 -5.04499 59.5374 206.728 8.43146 -5.04499 8.43146 -282.414 GPRESSURE: 42586000 -481.495 214.708 59.9896 73.3281 219.81 161.262 121.154 -189.545 -173.259 PRESSAVG: 42586000 -80.1183 -17.6473 13.967 -17.6473 38.5639 -46.6183 13.967 -46.6183 -4.75362 GPRESSAVG: 42586000 -78.7111 -17.5796 16.0298 -16.6511 36.6859 -48.1578 12.7755 -46.3882 -3.13675 TIMING: 42586000 CPU: 37746.1, 0.00956617/step Wall: 37746.1, 0.00956617/step, 19.701 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42586000 1919.9029 10400.1001 6889.3533 98.9130 -81561.2788 752.0801 0.0000 0.0000 24754.8997 -36746.0296 314.5885 -61500.9293 -36559.7013 311.1678 -181.7665 -144.9815 350575.5899 -15.4360 -15.0540 PRESSURE: 42586500 -59.699 -2.70495 238.281 -2.70495 92.6527 141.423 238.281 141.423 -288.852 GPRESSURE: 42586500 1.82415 -40.3897 380.027 -49.8053 117.472 111.232 136.367 54.7671 -302.886 PRESSAVG: 42586500 -49.2701 -43.1564 84.1515 -43.1564 71.334 29.5756 84.1515 29.5756 -2.84518 GPRESSAVG: 42586500 -48.8821 -43.7737 83.0857 -42.0976 70.8059 30.1512 85.0199 29.4924 -2.8038 TIMING: 42586500 CPU: 37751, 0.0097534/step Wall: 37751, 0.0097534/step, 20.0852 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42586500 1908.6974 10366.2680 6922.6301 85.6578 -81445.2927 599.3563 0.0000 0.0000 24680.6335 -36882.0497 313.6447 -61562.6832 -36692.5341 312.4853 -85.2994 -61.1967 350185.9553 6.4062 6.3733 LDB: ============= START OF LOAD BALANCING ============== 37753.2 LDB: ============== END OF LOAD BALANCING =============== 37753.2 LDB: =============== DONE WITH MIGRATION ================ 37753.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37753.6 LDB: Largest compute 2464 load 0.045333 is 13.7% of average load 0.330590 LDB: Average compute 0.012515 is 3.8% of average load 0.330590 LDB: TIME 37753.6 LOAD: AVG 0.33059 MAX 0.356443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37753.6 LOAD: AVG 0.33059 MAX 0.356443 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37753.6 LOAD: AVG 0.33059 MAX 0.350248 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37753.6 LDB: =============== DONE WITH MIGRATION ================ 37753.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42587000 -346.821 517.858 85.3451 517.858 64.0211 -396.737 85.3451 -396.737 -218.206 GPRESSURE: 42587000 -292.476 536.408 220.168 446.103 141.053 -415.056 108.08 -279.394 -309.048 PRESSAVG: 42587000 -14.7204 -10.3714 66.239 -10.3714 29.0888 -18.3867 66.239 -18.3867 -16.6844 GPRESSAVG: 42587000 -15.1411 -10.3039 66.1359 -9.22267 31.1201 -18.1593 66.9845 -20 -15.4324 TIMING: 42587000 CPU: 37755.9, 0.00968217/step Wall: 37755.9, 0.00968217/step, 19.9372 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42587000 1892.3998 10419.1215 6847.4691 82.5079 -81339.2099 518.6284 0.0000 0.0000 24293.1696 -37285.9136 308.7208 -61579.0832 -37101.7457 310.1300 -167.0019 -153.4905 350856.5786 -0.7720 0.1822 PRESSURE: 42587500 262.932 84.654 433.653 84.654 -687.784 84.453 433.653 84.453 -212.656 GPRESSURE: 42587500 222.772 -7.86506 427.345 -43.7718 -594.635 169.563 366.125 74.3012 -170.621 PRESSAVG: 42587500 34.2429 -17.1877 39.4287 -17.1877 -27.1612 17.1078 39.4287 17.1078 27.3506 GPRESSAVG: 42587500 37.0385 -18.9477 38.2805 -16.9982 -28.1618 16.8575 38.7998 16.2308 26.7421 TIMING: 42587500 CPU: 37760.7, 0.00971308/step Wall: 37760.7, 0.00971308/step, 19.9995 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42587500 1914.3510 10510.1189 6865.1207 93.6073 -81503.7174 542.4974 0.0000 0.0000 24504.2403 -37073.7818 311.4031 -61578.0222 -36896.9354 309.8176 -212.5024 -180.8277 349996.0509 11.4775 11.8729 PRESSURE: 42588000 450.21 198.462 -64.3152 198.462 -212.685 -79.7481 -64.3152 -79.7481 -119.48 GPRESSURE: 42588000 401.461 149.973 58.1025 237.203 -129.462 -31.3384 116.752 -185.292 -58.3845 PRESSAVG: 42588000 -4.37276 -20.6521 4.01019 -20.6521 -13.3849 33.8247 4.01019 33.8247 -0.883546 GPRESSAVG: 42588000 -6.92486 -20.3774 5.29185 -20.266 -14.1698 33.369 3.35051 33.6475 0.460804 TIMING: 42588000 CPU: 37765.5, 0.00964411/step Wall: 37765.5, 0.00964411/step, 19.8561 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42588000 1890.2377 10436.9333 6903.9234 94.9730 -81381.9899 631.7544 0.0000 0.0000 24311.2118 -37112.9563 308.9500 -61424.1682 -36939.1719 310.2558 39.3484 71.2049 351418.6750 -6.2137 -6.8780 LDB: ============= START OF LOAD BALANCING ============== 37768.7 LDB: ============== END OF LOAD BALANCING =============== 37768.7 LDB: =============== DONE WITH MIGRATION ================ 37768.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37769.1 LDB: Largest compute 2463 load 0.045773 is 13.9% of average load 0.328591 LDB: Average compute 0.012458 is 3.8% of average load 0.328591 LDB: TIME 37769.1 LOAD: AVG 0.328591 MAX 0.354207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37769.1 LOAD: AVG 0.328591 MAX 0.354207 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37769.1 LOAD: AVG 0.328591 MAX 0.348066 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37769.1 LDB: =============== DONE WITH MIGRATION ================ 37769.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42588500 -405.311 85.8819 -134.167 85.8819 -84.3669 -54.9033 -134.167 -54.9033 -190.873 GPRESSURE: 42588500 -296.839 91.4188 -338.198 211.912 -122.412 -192.324 -147.557 -41.7714 -187.494 PRESSAVG: 42588500 -38.2544 11.7242 10.881 11.7242 6.80968 -11.0898 10.881 -11.0898 -33.401 GPRESSAVG: 42588500 -36.3665 12.0231 9.91327 14.5009 4.01426 -13.1255 12.2492 -11.1664 -33.8731 TIMING: 42588500 CPU: 37770.4, 0.00973323/step Wall: 37770.4, 0.00973323/step, 20.0383 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42588500 1930.4269 10533.0665 6840.1466 83.5926 -81504.7784 653.2373 0.0000 0.0000 24426.3542 -37037.9543 310.4133 -61464.3085 -36861.3655 310.2435 -226.8504 -202.2486 351437.7406 -21.6152 -22.0751 PRESSURE: 42589000 42.5593 -137.838 -312.591 -137.838 55.8693 135.589 -312.591 135.589 211.025 GPRESSURE: 42589000 62.6145 -51.6012 -399.791 -312.261 46.96 100.951 -209.484 26.6715 193.794 PRESSAVG: 42589000 -35.6498 -26.0116 22.3515 -26.0116 29.8006 4.169 22.3515 4.169 -0.805069 GPRESSAVG: 42589000 -35.2102 -27.5928 22.4251 -24.6224 29.5719 4.0416 21.0702 4.95509 -0.817061 TIMING: 42589000 CPU: 37775.3, 0.00970032/step Wall: 37775.3, 0.00970032/step, 19.9692 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42589000 1885.5877 10265.8926 6903.9972 94.1747 -81571.0051 741.9867 0.0000 0.0000 24597.9058 -37081.4604 312.5934 -61679.3662 -36893.9278 310.3468 103.1511 101.1228 350813.5992 -2.2181 -2.1518 PRESSURE: 42589500 136.636 105.79 -186.394 105.79 -593.655 -14.0856 -186.394 -14.0856 -167.122 GPRESSURE: 42589500 73.6784 44.5692 -10.6064 -62.7094 -509.86 -2.80137 -187.816 171.553 -67.4974 PRESSAVG: 42589500 -14.8599 26.991 -7.94389 26.991 -13.8694 -39.6217 -7.94389 -39.6217 15.8132 GPRESSAVG: 42589500 -15.1003 29.3699 -7.51789 27.9515 -11.7512 -39.6979 -6.86023 -38.0007 16.3526 TIMING: 42589500 CPU: 37780.1, 0.00967166/step Wall: 37780.1, 0.00967166/step, 19.9088 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42589500 1900.0484 10412.9181 6876.0347 89.6752 -81570.3608 797.7449 0.0000 0.0000 24449.3379 -37044.6015 310.7054 -61493.9394 -36861.3895 309.8343 -208.0470 -167.8931 350657.2519 -4.3054 -3.4996 LDB: ============= START OF LOAD BALANCING ============== 37784.2 LDB: ============== END OF LOAD BALANCING =============== 37784.2 LDB: =============== DONE WITH MIGRATION ================ 37784.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37784.6 LDB: Largest compute 2465 load 0.045170 is 13.7% of average load 0.329415 LDB: Average compute 0.012439 is 3.8% of average load 0.329415 LDB: TIME 37784.6 LOAD: AVG 0.329415 MAX 0.350703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37784.6 LOAD: AVG 0.329415 MAX 0.350703 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37784.6 LOAD: AVG 0.329415 MAX 0.348639 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37784.6 LDB: =============== DONE WITH MIGRATION ================ 37784.6 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 386.093 107.016 -194.474 107.016 24.8995 -51.7661 -194.474 -51.7661 -175.12 GPRESSURE: 42590000 278.361 138.231 -19.4017 68.9329 122.648 -151.893 -207.189 -165.18 -88.7603 PRESSAVG: 42590000 22.1783 -41.7355 -19.6374 -41.7355 19.5087 61.5957 -19.6374 61.5957 -8.59431 GPRESSAVG: 42590000 22.0843 -42.8963 -21.2256 -42.2917 19.7445 61.0652 -18.1811 61.8719 -7.97218 TIMING: 42590000 CPU: 37785, 0.00976593/step Wall: 37785, 0.00976593/step, 20.1015 hours remaining, 3932.921875 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: 42590000 1874.2392 10489.1502 6886.1338 92.8639 -81108.2308 456.0001 0.0000 0.0000 24343.9419 -36965.9018 309.3660 -61309.8436 -36786.3807 310.3007 78.6243 104.0830 350913.7415 11.0309 11.2855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42590000 PRESSURE: 42590500 380.75 -211.923 133.212 -211.923 87.9821 -122.462 133.212 -122.462 612.83 GPRESSURE: 42590500 449.069 -344.213 122.579 -255.119 211.919 -73.0564 36.2562 -164.009 482.429 PRESSAVG: 42590500 3.46231 24.796 56.5401 24.796 -14.5579 43.5129 56.5401 43.5129 2.34385 GPRESSAVG: 42590500 4.74232 24.9129 54.0399 27.1912 -16.4955 42.567 59.2916 43.1344 1.93521 TIMING: 42590500 CPU: 37789.8, 0.00969816/step Wall: 37789.8, 0.00969816/step, 19.9607 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42590500 1946.6003 10380.4769 6876.8980 93.1770 -81477.9313 756.6468 0.0000 0.0000 24507.8071 -36916.3251 311.4484 -61424.1323 -36741.7111 310.1116 360.5210 381.1389 350983.6809 -2.9173 -3.2727 PRESSURE: 42591000 -116.934 -230.846 437.235 -230.846 -238.785 -76.0268 437.235 -76.0268 250.556 GPRESSURE: 42591000 -161.321 -107.573 394.622 -148.192 -142.046 20.991 448.389 28.7431 262.14 PRESSAVG: 42591000 34.4808 -24.2858 6.34311 -24.2858 -37.5607 17.8292 6.34311 17.8292 17.5115 GPRESSAVG: 42591000 33.9167 -24.7691 5.62884 -25.6507 -38.6115 16.9078 4.73441 16.5911 19.3808 TIMING: 42591000 CPU: 37794.6, 0.00957008/step Wall: 37794.6, 0.00957008/step, 19.6957 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42591000 1942.7604 10341.3626 6879.8302 94.2679 -81719.2066 767.5536 0.0000 0.0000 24468.1214 -37225.3105 310.9441 -61693.4320 -37057.0265 310.7362 -35.0543 -13.7424 351106.4410 4.8105 4.8953 LDB: ============= START OF LOAD BALANCING ============== 37799.7 LDB: ============== END OF LOAD BALANCING =============== 37799.7 LDB: =============== DONE WITH MIGRATION ================ 37799.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37800.1 LDB: Largest compute 2465 load 0.047706 is 14.4% of average load 0.331477 LDB: Average compute 0.012469 is 3.8% of average load 0.331477 LDB: TIME 37800.1 LOAD: AVG 0.331477 MAX 0.365501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37800.1 LOAD: AVG 0.331477 MAX 0.365501 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37800.1 LOAD: AVG 0.331477 MAX 0.350442 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37800.1 LDB: =============== DONE WITH MIGRATION ================ 37800.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42591500 483.192 -124.682 5.06897 -124.682 -252.927 -312.091 5.06897 -312.091 185.369 GPRESSURE: 42591500 384.63 -104.511 -39.2511 84.9987 -184.8 -360.22 -42.0018 -270.526 251.509 PRESSAVG: 42591500 75.7918 -6.49714 22.8255 -6.49714 1.20569 -1.188 22.8255 -1.188 24.5113 GPRESSAVG: 42591500 74.3655 -6.37398 21.5155 -7.21139 1.29755 -1.10584 25.1164 -1.47442 24.6417 TIMING: 42591500 CPU: 37799.4, 0.00964876/step Wall: 37799.4, 0.00964876/step, 19.8563 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42591500 1869.5051 10361.2631 6878.9896 93.0954 -81423.9031 715.7442 0.0000 0.0000 24379.8059 -37125.4998 309.8217 -61505.3057 -36949.7492 310.1221 138.5447 150.4462 349048.6869 33.8363 33.4349 PRESSURE: 42592000 506.681 -172.92 -276.311 -172.92 -118.248 -225.432 -276.311 -225.432 -286.238 GPRESSURE: 42592000 514.191 -359.152 -323.738 -207.008 -28.6847 -143.173 -177.959 -4.80361 -337.361 PRESSAVG: 42592000 13.1396 70.5618 27.8371 70.5618 5.49384 -22.0743 27.8371 -22.0743 -25.771 GPRESSAVG: 42592000 12.5793 70.0899 28.7358 71.1066 5.09964 -20.9012 28.578 -21.8688 -26.4759 TIMING: 42592000 CPU: 37804.2, 0.00959336/step Wall: 37804.2, 0.00959336/step, 19.741 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42592000 1869.9654 10439.1327 6896.9051 88.7266 -81660.3712 741.8424 0.0000 0.0000 24532.5924 -37091.2066 311.7634 -61623.7990 -36908.1143 310.1306 34.0648 49.3815 351102.8907 -2.3792 -2.9323 PRESSURE: 42592500 -433.358 110.141 -212.274 110.141 -330.293 203.078 -212.274 203.078 -0.553037 GPRESSURE: 42592500 -496.812 133.815 -154.547 247.969 -178.822 144.729 -182.339 323.174 -18.0507 PRESSAVG: 42592500 -36.1906 36.3143 -2.60893 36.3143 23.4555 -27.0654 -2.60893 -27.0654 14.9644 GPRESSAVG: 42592500 -37.6037 36.6158 -2.21508 35.7916 22.1529 -28.7348 -4.02091 -27.549 16.0789 TIMING: 42592500 CPU: 37809, 0.00955809/step Wall: 37809, 0.0095581/step, 19.6671 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42592500 1944.3437 10434.9930 6864.8946 88.5695 -81427.1817 612.8968 0.0000 0.0000 24458.1762 -37023.3078 310.8177 -61481.4840 -36850.9635 309.9781 -254.7348 -231.2284 352410.1555 0.7431 0.2094 LDB: ============= START OF LOAD BALANCING ============== 37815 LDB: ============== END OF LOAD BALANCING =============== 37815 LDB: =============== DONE WITH MIGRATION ================ 37815 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37815.4 LDB: Largest compute 2465 load 0.044070 is 13.4% of average load 0.329837 LDB: Average compute 0.012475 is 3.8% of average load 0.329837 LDB: TIME 37815.4 LOAD: AVG 0.329837 MAX 0.356899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37815.4 LOAD: AVG 0.329837 MAX 0.356899 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37815.4 LOAD: AVG 0.329837 MAX 0.34941 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37815.4 LDB: =============== DONE WITH MIGRATION ================ 37815.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42593000 285.02 -66.3329 48.6799 -66.3329 46.2603 -114.742 48.6799 -114.742 529.418 GPRESSURE: 42593000 225.256 -164.105 58.8284 -215.114 202.889 -233.874 18.2253 -243.431 562.598 PRESSAVG: 42593000 -27.957 15.1027 -76.4451 15.1027 29.7313 -5.84035 -76.4451 -5.84035 -5.70862 GPRESSAVG: 42593000 -26.5134 14.4614 -75.7388 16.7526 29.1316 -4.55279 -77.428 -5.04356 -4.90863 TIMING: 42593000 CPU: 37813.8, 0.00962054/step Wall: 37813.8, 0.00962054/step, 19.7943 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42593000 1836.5463 10250.7127 6873.8918 98.5233 -81640.3389 879.3191 0.0000 0.0000 24507.9038 -37193.4420 311.4496 -61701.3457 -37016.2453 309.8839 286.8994 330.2477 349547.3503 -1.3114 -0.7635 PRESSURE: 42593500 -607.387 -152.967 -129.539 -152.967 -714.25 464.022 -129.539 464.022 -584.276 GPRESSURE: 42593500 -590.183 130.548 -232.651 -151.585 -641.368 407.537 -81.0008 253.695 -629.668 PRESSAVG: 42593500 -0.882982 52.9439 0.565017 52.9439 -20.7323 20.3389 0.565017 20.3389 -9.14878 GPRESSAVG: 42593500 -0.948437 55.2006 -0.266822 53.5857 -18.9099 20.9973 -0.0715527 18.7367 -7.33871 TIMING: 42593500 CPU: 37818.6, 0.00950384/step Wall: 37818.6, 0.00950384/step, 19.5528 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42593500 1939.3736 10379.9201 6875.3513 84.6497 -81160.0221 456.0804 0.0000 0.0000 24499.0832 -36925.5638 311.3375 -61424.6470 -36746.8337 309.7056 -635.3042 -620.4062 352614.1210 -10.2547 -9.0657 PRESSURE: 42594000 911.856 -148.752 -78.5806 -148.752 204.737 -21.8134 -78.5806 -21.8134 76.198 GPRESSURE: 42594000 910.519 4.3578 42.0525 -159.251 325.887 -20.388 -90.5919 -15.9947 11.0702 PRESSAVG: 42594000 -5.99093 23.5041 1.27457 23.5041 -48.1466 -4.29486 1.27457 -4.29486 7.75664 GPRESSAVG: 42594000 -6.99146 23.5869 -1.76012 23.0968 -47.4933 -4.44659 0.877329 -2.18874 8.63047 TIMING: 42594000 CPU: 37823.3, 0.00943136/step Wall: 37823.3, 0.00943136/step, 19.4024 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42594000 1926.0654 10472.1933 6890.8205 91.7467 -81635.4130 710.6971 0.0000 0.0000 24416.5075 -37127.3825 310.2882 -61543.8900 -36961.0919 309.8664 397.5972 415.8253 350135.8780 -15.4603 -15.2848 PRESSURE: 42594500 273.378 8.59932 45.4167 8.59932 354.118 172.813 45.4167 172.813 147.261 GPRESSURE: 42594500 294.835 183.158 103.625 -20.9952 348.811 158.158 -3.21471 101.079 133.122 PRESSAVG: 42594500 79.6628 37.1233 22.9226 37.1233 -8.70726 -19.7581 22.9226 -19.7581 -17.5973 GPRESSAVG: 42594500 78.8584 34.7662 23 36.6147 -10.1533 -21.0474 23.112 -22.9234 -18.4238 TIMING: 42594500 CPU: 37828, 0.00951545/step Wall: 37828, 0.00951545/step, 19.5741 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42594500 1945.3481 10416.5435 6908.3966 101.6635 -81477.0156 672.9777 0.0000 0.0000 24442.5204 -36989.5658 310.6187 -61432.0862 -36805.3866 311.5329 258.2523 258.9226 349311.9363 17.7861 16.7604 LDB: ============= START OF LOAD BALANCING ============== 37830.2 LDB: ============== END OF LOAD BALANCING =============== 37830.2 LDB: =============== DONE WITH MIGRATION ================ 37830.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37830.6 LDB: Largest compute 2465 load 0.041889 is 12.7% of average load 0.330165 LDB: Average compute 0.012456 is 3.8% of average load 0.330165 LDB: TIME 37830.6 LOAD: AVG 0.330165 MAX 0.355155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37830.6 LOAD: AVG 0.330165 MAX 0.355155 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37830.6 LOAD: AVG 0.330165 MAX 0.349535 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37830.6 LDB: =============== DONE WITH MIGRATION ================ 37830.6 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 PRESSURE: 42595000 -1.91638 -239.446 -110.983 -239.446 434.468 -132.357 -110.983 -132.357 -64.6578 GPRESSURE: 42595000 -1.67438 -133.728 -220.557 -357.518 475.746 -79.5038 -19.17 -106.977 -46.6449 PRESSAVG: 42595000 79.7687 14.4384 -36.1461 14.4384 -85.049 30.3306 -36.1461 30.3306 -26.8796 GPRESSAVG: 42595000 80.3276 15.5063 -36.7427 11.7455 -84.9602 30.7925 -36.3709 30.7586 -26.0467 TIMING: 42595000 CPU: 37832.8, 0.00958449/step Wall: 37832.8, 0.00958449/step, 19.7148 hours remaining, 3932.921875 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: 42595000 1915.8937 10325.0522 6915.6966 85.0781 -81130.6357 465.2969 0.0000 0.0000 24194.7172 -37228.9009 307.4696 -61423.6182 -37051.0446 309.9486 122.6312 142.4755 350608.8785 -10.7200 -10.2264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42595000 WRITING VELOCITIES TO RESTART FILE AT STEP 42595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42595500 -178.301 -91.3346 133.963 -91.3346 762.035 429.555 133.963 429.555 572.245 GPRESSURE: 42595500 -131.217 24.3368 38.9004 -93.5479 821.21 357.375 192.915 283.042 492.234 PRESSAVG: 42595500 -60.6003 18.9644 -33.1575 18.9644 29.2877 -13.9997 -33.1575 -13.9997 -8.46037 GPRESSAVG: 42595500 -62.2286 19.0537 -34.5743 20.0392 28.0415 -15.269 -32.7448 -13.7475 -8.39186 TIMING: 42595500 CPU: 37837.6, 0.00957962/step Wall: 37837.6, 0.00957961/step, 19.7034 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42595500 1892.4555 10518.6697 6945.5882 74.1953 -81658.4676 751.7031 0.0000 0.0000 24371.0141 -37104.8418 309.7100 -61475.8559 -36935.6428 309.7244 385.3264 394.0756 350642.1213 -13.2577 -14.1930 PRESSURE: 42596000 56.3601 32.6229 7.88246 32.6229 227.14 -244.319 7.88246 -244.319 263.362 GPRESSURE: 42596000 151.485 -27.9899 59.0504 28.7453 198.889 -346.109 -86.7137 -238.408 254.417 PRESSAVG: 42596000 28.3428 2.32091 -4.42576 2.32091 -41.6083 -35.7383 -4.42576 -35.7383 -5.12776 GPRESSAVG: 42596000 29.1276 2.12064 -4.65796 0.894919 -40.4026 -35.791 -3.90555 -36.1446 -4.8648 TIMING: 42596000 CPU: 37842.4, 0.00956396/step Wall: 37842.4, 0.00956396/step, 19.6699 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42596000 1960.2711 10488.9892 6912.7190 91.2785 -81457.7445 524.5200 0.0000 0.0000 24407.6795 -37072.2872 310.1760 -61479.9667 -36897.0901 309.6028 182.2876 201.5970 348576.3815 -6.1311 -5.3799 LDB: ============= START OF LOAD BALANCING ============== 37845.6 LDB: ============== END OF LOAD BALANCING =============== 37845.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37845.6 LDB: ============= START OF LOAD BALANCING ============== 37845.9 LDB: Largest compute 2463 load 0.043048 is 13.1% of average load 0.329476 LDB: Average compute 0.012468 is 3.8% of average load 0.329476 LDB: TIME 37846 LOAD: AVG 0.329476 MAX 0.358969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37846 LOAD: AVG 0.329476 MAX 0.358969 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37846 LOAD: AVG 0.329476 MAX 0.34811 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37846 LDB: =============== DONE WITH MIGRATION ================ 37846 Info: useSync: 1 useProxySync: 0 PRESSURE: 42596500 3.05981 340.355 -290.795 340.355 -601.414 48.8854 -290.795 48.8854 353.568 GPRESSURE: 42596500 4.78103 358.205 -331.281 406.998 -511.269 -123.815 -209.423 68.8778 271.154 PRESSAVG: 42596500 -3.779 -49.4043 3.55251 -49.4043 10.1246 -6.4705 3.55251 -6.4705 23.2019 GPRESSAVG: 42596500 -3.50094 -48.154 5.16109 -49.4128 10.1516 -8.80311 4.32959 -3.67313 23.6897 TIMING: 42596500 CPU: 37847.3, 0.0096871/step Wall: 37847.3, 0.0096871/step, 19.9218 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42596500 1857.0595 10413.0429 6860.2042 95.8707 -81377.2132 538.8583 0.0000 0.0000 24425.9793 -37186.1983 310.4085 -61612.1775 -37012.4532 310.5155 -81.5953 -78.4447 349206.1509 9.8492 10.1134 PRESSURE: 42597000 130.283 -258.985 -53.3982 -258.985 468.722 22.339 -53.3982 22.339 456.135 GPRESSURE: 42597000 291.883 -55.6798 28.1183 -306.66 395.467 40.5649 -50.238 -27.025 435.62 PRESSAVG: 42597000 -1.31498 -40.5831 -29.7081 -40.5831 35.0475 24.0786 -29.7081 24.0786 14.7939 GPRESSAVG: 42597000 0.741517 -40.5279 -28.7672 -40.3001 35.9073 24.9028 -32.0374 21.4715 11.7904 TIMING: 42597000 CPU: 37852, 0.00956397/step Wall: 37852, 0.00956397/step, 19.6672 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42597000 1879.3641 10401.3216 6843.2685 81.5049 -81526.8299 735.4364 0.0000 0.0000 24416.4409 -37169.4935 310.2873 -61585.9344 -36985.9959 309.4824 351.7133 374.3233 350004.9705 16.1755 16.1464 PRESSURE: 42597500 22.4658 24.5296 27.6701 24.5296 60.5309 6.88737 27.6701 6.88737 -183.498 GPRESSURE: 42597500 -57.1337 20.8775 77.4689 -19.7155 126.394 -13.5425 -77.9841 230.512 -102.669 PRESSAVG: 42597500 24.1823 -18.8451 -56.9939 -18.8451 -28.7152 73.1596 -56.9939 73.1596 -11.7076 GPRESSAVG: 42597500 24.1531 -18.6933 -56.0252 -16.2495 -28.9141 70.0589 -57.2045 74.5105 -10.7552 TIMING: 42597500 CPU: 37856.8, 0.0095801/step Wall: 37856.8, 0.0095801/step, 19.6991 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42597500 1879.2397 10453.3686 6925.6578 93.7152 -81498.7645 781.0856 0.0000 0.0000 24553.6148 -36812.0829 312.0305 -61365.6977 -36624.8784 310.6583 -33.5004 -11.1363 351020.3871 -5.4135 -5.1721 LDB: ============= START OF LOAD BALANCING ============== 37860.9 LDB: ============== END OF LOAD BALANCING =============== 37860.9 LDB: =============== DONE WITH MIGRATION ================ 37860.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37861.3 LDB: Largest compute 2465 load 0.044340 is 13.5% of average load 0.328538 LDB: Average compute 0.012435 is 3.8% of average load 0.328538 LDB: TIME 37861.3 LOAD: AVG 0.328538 MAX 0.35921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37861.3 LOAD: AVG 0.328538 MAX 0.35921 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37861.3 LOAD: AVG 0.328538 MAX 0.347574 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37861.3 LDB: =============== DONE WITH MIGRATION ================ 37861.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42598000 613.548 22.1921 304.93 22.1921 -10.4805 -335.614 304.93 -335.614 -255.01 GPRESSURE: 42598000 449.63 83.8845 383.619 -163.851 -2.63535 -213.085 397.441 -303.655 -122.85 PRESSAVG: 42598000 73.9666 -22.565 -38.3661 -22.565 -44.538 -23.9805 -38.3661 -23.9805 -10.7936 GPRESSAVG: 42598000 72.6936 -22.7203 -39.1997 -24.2263 -44.7875 -25.1017 -37.0564 -24.7528 -11.4954 TIMING: 42598000 CPU: 37861.6, 0.00961259/step Wall: 37861.6, 0.00961259/step, 19.7646 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42598000 1868.8006 10549.4438 6914.9123 100.2739 -81668.6226 892.2455 0.0000 0.0000 24290.9672 -37051.9793 308.6928 -61342.9465 -36880.0006 310.9719 116.0192 108.0483 349881.6630 6.2117 5.4703 PRESSURE: 42598500 669.707 130.751 117.29 130.751 -232.568 -265.749 117.29 -265.749 363.221 GPRESSURE: 42598500 526.105 123.257 128.115 10.8502 -128.15 -258.072 220.619 -419.041 415.315 PRESSAVG: 42598500 47.398 49.7552 -44.8643 49.7552 -53.9142 -51.3528 -44.8643 -51.3528 6.47325 GPRESSAVG: 42598500 47.4412 50.6174 -45.9706 48.0304 -51.1257 -51.0777 -48.7594 -50.3983 6.34286 TIMING: 42598500 CPU: 37866.4, 0.00958069/step Wall: 37866.4, 0.00958069/step, 19.6976 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42598500 1900.9760 10386.7951 6903.3036 88.3804 -81310.0115 505.1883 0.0000 0.0000 24403.4796 -37121.8886 310.1226 -61525.3682 -36936.7049 309.5569 266.7865 271.0901 350453.3507 -0.0143 0.8861 PRESSURE: 42599000 278.102 379.424 371.168 379.424 -85.8539 31.0786 371.168 31.0786 850.308 GPRESSURE: 42599000 325.594 48.9921 491.534 382.444 -55.9496 -107.8 389.473 67.5614 746.595 PRESSAVG: 42599000 -80.1406 10.6133 50.744 10.6133 76.8568 -3.66079 50.744 -3.66079 -20.6813 GPRESSAVG: 42599000 -81.0172 9.71729 49.5596 10.5148 77.6383 -3.53438 51.0548 -2.77442 -20.9083 TIMING: 42599000 CPU: 37871.3, 0.00967313/step Wall: 37871.3, 0.00967313/step, 19.8863 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42599000 1902.5391 10453.9930 6928.1555 99.1137 -81498.1970 773.5162 0.0000 0.0000 24305.1783 -37035.7012 308.8734 -61340.8795 -36864.2793 310.0107 347.5188 338.7465 349394.4370 -7.9884 -8.0957 LDB: ============= START OF LOAD BALANCING ============== 37876.3 LDB: ============== END OF LOAD BALANCING =============== 37876.3 LDB: =============== DONE WITH MIGRATION ================ 37876.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37876.7 LDB: Largest compute 2464 load 0.045088 is 13.8% of average load 0.327853 LDB: Average compute 0.012460 is 3.8% of average load 0.327853 LDB: TIME 37876.7 LOAD: AVG 0.327853 MAX 0.354942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37876.7 LOAD: AVG 0.327853 MAX 0.354942 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37876.7 LOAD: AVG 0.327853 MAX 0.345423 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37876.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37876.7 PRESSURE: 42599500 -38.8396 239.863 -267.288 239.863 -694.574 175.228 -267.288 175.228 -458.662 GPRESSURE: 42599500 -58.0153 109.021 -263.622 -2.88357 -517.111 215.848 -211.754 188.302 -526.511 PRESSAVG: 42599500 1.36872 45.2525 23.0102 45.2525 3.60456 -15.5082 23.0102 -15.5082 -0.726167 GPRESSAVG: 42599500 0.210005 48.5597 21.9838 44.6443 4.00582 -14.6854 20.591 -16.2892 -1.13377 TIMING: 42599500 CPU: 37876.1, 0.00962302/step Wall: 37876.1, 0.00962302/step, 19.782 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42599500 1927.0879 10431.8095 6928.5735 82.9388 -81545.9976 694.9715 0.0000 0.0000 24274.8686 -37205.7477 308.4882 -61480.6164 -37034.4594 310.6857 -397.3584 -367.2125 350729.5769 1.4157 1.0274 WRITING COORDINATES TO DCD FILE AT STEP 42600000 WRITING COORDINATES TO RESTART FILE AT STEP 42600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42600000 184.289 92.7661 252.86 92.7661 97.4897 -147.739 252.86 -147.739 -134.393 GPRESSURE: 42600000 107.016 46.254 72.0843 -17.58 176.538 -154.697 371.688 -196.888 -123.977 PRESSAVG: 42600000 -61.2376 -10.5027 -2.12092 -10.5027 67.8585 -37.8891 -2.12092 -37.8891 8.13812 GPRESSAVG: 42600000 -59.8732 -11.3164 -1.62786 -10.1643 67.9806 -36.6942 -1.01401 -36.7659 7.77477 TIMING: 42600000 CPU: 37880.8, 0.00952782/step Wall: 37880.8, 0.00952782/step, 19.585 hours remaining, 3932.921875 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: 42600000 1921.8183 10490.2933 6899.8298 84.4725 -81364.1636 482.7371 0.0000 0.0000 24468.0123 -37017.0003 310.9427 -61485.0126 -36838.2430 309.7892 49.1285 53.1924 349625.6428 4.9197 5.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42600000 PRESSURE: 42600500 -378.004 120.592 -216.999 120.592 -362.449 250.233 -216.999 250.233 -982.537 GPRESSURE: 42600500 -368.51 -36.6112 -383.593 246.503 -435.366 255.786 -140.676 256.511 -900.739 PRESSAVG: 42600500 -18.1787 -12.999 83.8964 -12.999 60.3964 -33.0835 83.8964 -33.0835 -29.1508 GPRESSAVG: 42600500 -20.4308 -11.6018 84.0169 -11.9974 60.0628 -32.1883 85.7433 -32.5594 -26.8257 TIMING: 42600500 CPU: 37885.6, 0.00961476/step Wall: 37885.6, 0.00961476/step, 19.7623 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42600500 1934.4969 10454.7751 6916.8871 82.4230 -81496.4264 728.9267 0.0000 0.0000 24302.8642 -37076.0534 308.8440 -61378.9176 -36901.5025 310.1732 -574.3300 -568.2051 350605.1091 4.3556 4.2687 LDB: ============= START OF LOAD BALANCING ============== 37891.7 LDB: ============== END OF LOAD BALANCING =============== 37891.7 LDB: =============== DONE WITH MIGRATION ================ 37891.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37892 LDB: Largest compute 2465 load 0.043912 is 13.4% of average load 0.328527 LDB: Average compute 0.012431 is 3.8% of average load 0.328527 LDB: TIME 37892 LOAD: AVG 0.328527 MAX 0.353818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37892 LOAD: AVG 0.328527 MAX 0.353818 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37892.1 LOAD: AVG 0.328527 MAX 0.34745 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37892.1 LDB: =============== DONE WITH MIGRATION ================ 37892.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42601000 487.04 87.1088 -188.202 87.1088 -128.679 -298.288 -188.202 -298.288 286.936 GPRESSURE: 42601000 277.37 175.641 -88.1425 72.6602 82.3382 -310.454 -122.034 -203.355 347.559 PRESSAVG: 42601000 -43.055 -72.6867 29.3942 -72.6867 60.1369 -27.6515 29.3942 -27.6515 5.02112 GPRESSAVG: 42601000 -42.5692 -71.9403 29.0599 -73.7254 57.2397 -28.0244 31.4088 -27.2489 5.30816 TIMING: 42601000 CPU: 37890.4, 0.00960777/step Wall: 37890.4, 0.00960777/step, 19.7466 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42601000 1852.1898 10281.2850 6874.5996 95.1219 -81202.9074 429.1050 0.0000 0.0000 24311.2297 -37359.3764 308.9503 -61670.6061 -37178.4643 309.2859 215.0988 235.7557 350479.2764 7.3677 6.6596 PRESSURE: 42601500 -474.898 195.951 -229.277 195.951 -312.426 -276.781 -229.277 -276.781 32.6592 GPRESSURE: 42601500 -386.658 -25.7663 -128.386 216.575 -318.35 -338.937 92.5867 -316.203 16.8497 PRESSAVG: 42601500 8.82224 -16.5168 8.88629 -16.5168 32.4312 -36.3078 8.88629 -36.3078 -2.75909 GPRESSAVG: 42601500 8.18734 -18.211 9.94031 -15.9042 33.5377 -37.0947 9.05872 -39.2646 -4.09512 TIMING: 42601500 CPU: 37895.2, 0.00960449/step Wall: 37895.2, 0.00960449/step, 19.7386 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42601500 1906.3536 10387.3985 6923.9857 90.2131 -81673.2829 676.4987 0.0000 0.0000 24603.9617 -37084.8717 312.6703 -61688.8334 -36899.3913 309.3974 -251.5547 -229.3861 349610.0542 12.8315 12.5433 PRESSURE: 42602000 -391.728 -43.7281 147.99 -43.7281 -669.213 -110.467 147.99 -110.467 -627.457 GPRESSURE: 42602000 -393.807 -196.661 165.882 -127.035 -524.296 -145.68 89.485 -54.2017 -686.295 PRESSAVG: 42602000 25.7462 31.156 18.8995 31.156 -12.4192 10.217 18.8995 10.217 25.2942 GPRESSAVG: 42602000 26.3818 31.9131 19.6833 30.0174 -12.0594 9.7529 21.4547 10.3479 25.5237 TIMING: 42602000 CPU: 37900, 0.0095651/step Wall: 37900, 0.0095651/step, 19.6563 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42602000 1875.9871 10437.7490 6921.2071 78.1214 -81134.5987 328.7378 0.0000 0.0000 24381.4333 -37111.3630 309.8424 -61492.7963 -36928.6674 309.6049 -562.7991 -534.7990 351357.5482 12.8737 13.2820 PRESSURE: 42602500 41.6567 237.517 257.411 237.517 352.218 -334.8 257.411 -334.8 68.3697 GPRESSURE: 42602500 173.779 -25.5968 301.722 254.231 318.792 -212.618 83.074 -242.772 39.0682 PRESSAVG: 42602500 -28.0399 -58.1803 -29.6354 -58.1803 30.0639 26.6108 -29.6354 26.6108 -15.6615 GPRESSAVG: 42602500 -27.9416 -60.1803 -28.1755 -58.6177 30.6381 27.2294 -28.0999 25.643 -15.6355 TIMING: 42602500 CPU: 37904.8, 0.00960072/step Wall: 37904.8, 0.00960072/step, 19.7281 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42602500 1920.7515 10473.1516 6873.9312 89.6100 -81353.2412 481.2663 0.0000 0.0000 24461.1404 -37053.3902 310.8554 -61514.5306 -36881.1527 310.4532 154.0816 177.2129 349237.7409 -4.5458 -4.3130 LDB: ============= START OF LOAD BALANCING ============== 37907 LDB: ============== END OF LOAD BALANCING =============== 37907 LDB: =============== DONE WITH MIGRATION ================ 37907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37907.4 LDB: Largest compute 2465 load 0.045799 is 13.9% of average load 0.330260 LDB: Average compute 0.012483 is 3.8% of average load 0.330260 LDB: TIME 37907.4 LOAD: AVG 0.33026 MAX 0.355167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37907.4 LOAD: AVG 0.33026 MAX 0.355167 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37907.4 LOAD: AVG 0.33026 MAX 0.349343 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37907.4 LDB: =============== DONE WITH MIGRATION ================ 37907.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42603000 -663.177 449.633 -77.0083 449.633 157.914 307.985 -77.0083 307.985 394.461 GPRESSURE: 42603000 -565.927 488.244 44.8154 396.96 -16.1394 367.812 -170.844 340.323 456.531 PRESSAVG: 42603000 9.20727 17.4113 -52.5256 17.4113 -10.21 2.02952 -52.5256 2.02952 -11.5438 GPRESSAVG: 42603000 9.16183 17.6137 -53.2362 18.5094 -10.3096 2.22138 -51.9509 2.47747 -11.5153 TIMING: 42603000 CPU: 37909.6, 0.00958799/step Wall: 37909.6, 0.00958799/step, 19.7007 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42603000 1860.1839 10550.6866 6912.5946 92.8106 -81773.2824 609.1680 0.0000 0.0000 24506.6092 -37241.2294 311.4332 -61747.8386 -37068.5039 310.2942 -36.9338 -41.8452 348802.8718 -4.1822 -4.2210 PRESSURE: 42603500 -9.29263 107.674 -138.867 107.674 -429.43 21.3166 -138.867 21.3166 3.67608 GPRESSURE: 42603500 4.14929 183.124 -197.812 100.35 -496.143 94.3424 -7.59754 -235.081 140.282 PRESSAVG: 42603500 41.0025 -16.664 -67.471 -16.664 -28.4006 -19.5867 -67.471 -19.5867 17.4854 GPRESSAVG: 42603500 40.0328 -16.668 -66.7321 -13.881 -28.815 -19.0286 -67.1721 -21.5595 17.4536 TIMING: 42603500 CPU: 37914.4, 0.00962973/step Wall: 37914.4, 0.00962973/step, 19.7851 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42603500 1873.2749 10291.7259 6912.2737 89.9200 -81363.3259 400.5364 0.0000 0.0000 24457.6818 -37337.9133 310.8114 -61795.5950 -37157.1006 309.6791 -145.0157 -117.2372 348985.3276 10.0291 9.5571 PRESSURE: 42604000 -323.706 -595.205 109.545 -595.205 206.686 -296.11 109.545 -296.11 -1114.26 GPRESSURE: 42604000 -390.112 -652.37 34.4325 -571.406 95.3345 -342.24 -66.4131 -189.942 -970.631 PRESSAVG: 42604000 -2.6183 -57.1205 -38.8051 -57.1205 29.7636 23.6821 -38.8051 23.6821 6.10634 GPRESSAVG: 42604000 -2.36409 -56.0715 -37.8678 -55.9407 29.736 21.0683 -40.6934 23.8951 6.41956 TIMING: 42604000 CPU: 37919.2, 0.00961075/step Wall: 37919.2, 0.00961075/step, 19.7448 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42604000 1974.4899 10403.8249 6926.4690 98.4004 -81678.6967 516.2080 0.0000 0.0000 24360.3270 -37398.9775 309.5742 -61759.3046 -37227.1623 309.9788 -410.4280 -421.8030 349250.7988 11.0839 11.2638 LDB: ============= START OF LOAD BALANCING ============== 37922.4 LDB: ============== END OF LOAD BALANCING =============== 37922.4 LDB: =============== DONE WITH MIGRATION ================ 37922.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37922.8 LDB: Largest compute 78 load 0.045041 is 13.7% of average load 0.329196 LDB: Average compute 0.012491 is 3.8% of average load 0.329196 LDB: TIME 37922.8 LOAD: AVG 0.329196 MAX 0.349342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37922.8 LOAD: AVG 0.329196 MAX 0.349342 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37922.8 LOAD: AVG 0.329196 MAX 0.348737 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37922.8 LDB: =============== DONE WITH MIGRATION ================ 37922.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42604500 -997.85 -246.842 -149.381 -246.842 -294.254 105.331 -149.381 105.331 -373.659 GPRESSURE: 42604500 -939.852 64.6616 -298.01 -322.455 -234.812 82.3517 127.833 25.8459 -341.814 PRESSAVG: 42604500 -19.6895 14.2415 50.5291 14.2415 12.1807 -4.59938 50.5291 -4.59938 -16.428 GPRESSAVG: 42604500 -20.1923 14.5393 49.8268 11.7973 12.3006 -3.38254 51.0764 -4.05457 -15.1227 TIMING: 42604500 CPU: 37924.1, 0.00971388/step Wall: 37924.1, 0.00971389/step, 19.9553 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42604500 1968.4039 10393.1969 6868.0848 91.5566 -81610.5585 623.3404 0.0000 0.0000 24512.6147 -37153.3614 311.5095 -61665.9760 -36976.5824 309.8895 -555.2545 -505.4928 348781.5090 -7.9789 -7.6715 WRITING COORDINATES TO DCD FILE AT STEP 42605000 WRITING COORDINATES TO RESTART FILE AT STEP 42605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42605000 -315.239 -380.072 -38.9819 -380.072 -212.977 100.099 -38.9819 100.099 -1038.86 GPRESSURE: 42605000 -360.506 -274.703 123.533 -206.929 -278.528 168.192 14.1725 200.492 -837.028 PRESSAVG: 42605000 42.4927 7.73655 31.0903 7.73655 -13.1725 7.964 31.0903 7.964 15.8305 GPRESSAVG: 42605000 41.0398 7.82045 31.7512 9.03675 -12.4296 8.29168 30.5487 6.41329 15.343 TIMING: 42605000 CPU: 37928.9, 0.00964801/step Wall: 37928.9, 0.00964801/step, 19.8186 hours remaining, 3932.921875 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: 42605000 1894.0618 10316.1236 6899.6469 78.6693 -81404.9458 527.1695 0.0000 0.0000 24461.6713 -37227.6034 310.8621 -61689.2747 -37041.3809 310.1361 -522.3598 -492.0204 350980.9289 15.0502 14.6511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42605000 PRESSURE: 42605500 79.998 -129.814 -121.456 -129.814 17.2647 125.706 -121.456 125.706 58.8 GPRESSURE: 42605500 188.748 -209.052 -154.513 -161.381 72.3137 156.017 -142.257 37.5159 -49.3241 PRESSAVG: 42605500 20.6027 31.0115 -17.185 31.0115 -71.7479 -36.0877 -17.185 -36.0877 -4.84761 GPRESSAVG: 42605500 20.2933 31.7511 -16.1952 27.4213 -70.4589 -36.65 -17.8425 -33.9214 -5.52209 TIMING: 42605500 CPU: 37933.7, 0.00964625/step Wall: 37933.7, 0.00964625/step, 19.8137 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42605500 1941.5949 10474.2160 6897.7162 88.9848 -81517.5274 718.2382 0.0000 0.0000 24401.5741 -36995.2032 310.0984 -61396.7773 -36819.1386 311.2987 52.0209 70.5793 349911.9091 -18.6643 -18.5626 LDB: ============= START OF LOAD BALANCING ============== 37937.9 LDB: ============== END OF LOAD BALANCING =============== 37937.9 LDB: =============== DONE WITH MIGRATION ================ 37937.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37938.3 LDB: Largest compute 2465 load 0.043832 is 13.3% of average load 0.329605 LDB: Average compute 0.012486 is 3.8% of average load 0.329605 LDB: TIME 37938.3 LOAD: AVG 0.329605 MAX 0.351912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37938.3 LOAD: AVG 0.329605 MAX 0.351912 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37938.3 LOAD: AVG 0.329605 MAX 0.348513 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37938.3 LDB: =============== DONE WITH MIGRATION ================ 37938.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42606000 489.958 251.996 -394.864 251.996 91.0101 -124.349 -394.864 -124.349 276.437 GPRESSURE: 42606000 576.696 313.077 -379.567 127.272 126.152 -38.5098 -196.969 -134.417 154.232 PRESSAVG: 42606000 2.0473 -29.6204 -24.5795 -29.6204 -19.5498 10.2867 -24.5795 10.2867 -12.9083 GPRESSAVG: 42606000 1.35285 -28.4738 -25.4045 -30.3562 -19.2427 11.5321 -23.5503 10.9579 -13.3117 TIMING: 42606000 CPU: 37938.6, 0.00966426/step Wall: 37938.6, 0.00966426/step, 19.8493 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42606000 1907.2743 10447.1274 6877.2603 94.5109 -81393.1574 532.4318 0.0000 0.0000 24516.3918 -37018.1609 311.5575 -61534.5527 -36843.2777 310.7908 285.8018 285.6935 349974.8110 -10.1369 -10.4005 PRESSURE: 42606500 -335.815 11.7977 124.139 11.7977 -20.7379 146.526 124.139 146.526 372.927 GPRESSURE: 42606500 -220.822 17.8794 81.4936 47.6426 76.4533 276.583 170.28 296 272.88 PRESSAVG: 42606500 6.81662 -18.9108 -59.911 -18.9108 28.0454 -44.343 -59.911 -44.343 29.0176 GPRESSAVG: 42606500 7.03739 -18.5586 -59.5662 -18.6874 28.9248 -42.1506 -59.7867 -45.1737 28.7657 TIMING: 42606500 CPU: 37943.4, 0.00956069/step Wall: 37943.4, 0.00956069/step, 19.6353 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42606500 1869.2257 10435.1928 6850.8505 85.9304 -81533.3088 669.6853 0.0000 0.0000 24281.3541 -37341.0700 308.5706 -61622.4241 -37158.7240 309.9226 5.4579 42.8373 349983.4274 21.2932 21.5760 PRESSURE: 42607000 -487.061 -65.452 -69.6142 -65.452 -211.106 11.3711 -69.6142 11.3711 -465.47 GPRESSURE: 42607000 -346.797 -118.26 -163.137 -2.44198 -353.625 -0.197472 86.5898 -75.7847 -369.518 PRESSAVG: 42607000 7.27192 24.7282 -27.5157 24.7282 15.1893 28.2195 -27.5157 28.2195 9.04987 GPRESSAVG: 42607000 5.74764 24.4699 -28.7103 23.9954 16.4933 27.4427 -28.6094 29.9103 7.21136 TIMING: 42607000 CPU: 37948.2, 0.00964725/step Wall: 37948.2, 0.00964725/step, 19.8117 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42607000 1931.4017 10556.7208 6907.6025 101.8939 -81291.9518 433.6579 0.0000 0.0000 24216.3629 -37144.3121 307.7447 -61360.6750 -36971.7133 309.5916 -387.8790 -356.6467 350167.9885 10.5037 9.8174 LDB: ============= START OF LOAD BALANCING ============== 37953.2 LDB: ============== END OF LOAD BALANCING =============== 37953.2 LDB: =============== DONE WITH MIGRATION ================ 37953.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37953.6 LDB: Largest compute 2463 load 0.043737 is 13.2% of average load 0.330500 LDB: Average compute 0.012510 is 3.8% of average load 0.330500 LDB: TIME 37953.6 LOAD: AVG 0.3305 MAX 0.353611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37953.6 LOAD: AVG 0.3305 MAX 0.353611 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37953.6 LOAD: AVG 0.3305 MAX 0.349986 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37953.6 LDB: =============== DONE WITH MIGRATION ================ 37953.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42607500 -568.759 59.3288 -94.3404 59.3288 -459.658 -41.8662 -94.3404 -41.8662 -392.632 GPRESSURE: 42607500 -684.525 162.464 4.96792 -2.22876 -539.765 5.37222 -54.7569 151.202 -200.759 PRESSAVG: 42607500 -0.0404183 65.4528 -5.47812 65.4528 7.65731 -1.65815 -5.47812 -1.65815 -3.92708 GPRESSAVG: 42607500 -0.475614 65.0161 -4.69114 63.9831 8.41208 -0.423345 -2.14168 -1.6785 -2.5865 TIMING: 42607500 CPU: 37953, 0.00961153/step Wall: 37953, 0.00961153/step, 19.737 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42607500 1878.1068 10502.3938 6947.0534 98.1021 -81191.8883 383.8185 0.0000 0.0000 24211.1688 -37171.2450 307.6787 -61382.4138 -36997.0987 309.6382 -473.6827 -475.0164 349198.6609 1.2299 1.7833 PRESSURE: 42608000 126.039 20.1318 24.8026 20.1318 85.404 45.9807 24.8026 45.9807 -446.488 GPRESSURE: 42608000 163.367 23.0089 183.61 19.1737 69.0788 65.0955 53.9409 -4.25374 -398.813 PRESSAVG: 42608000 4.52189 -15.9366 -5.30175 -15.9366 40.6419 92.9191 -5.30175 92.9191 24.038 GPRESSAVG: 42608000 3.67011 -17.5704 -3.77163 -15.0253 40.2852 93.4591 -3.93284 92.5574 22.7209 TIMING: 42608000 CPU: 37957.8, 0.00967425/step Wall: 37957.8, 0.00967425/step, 19.8645 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42608000 1898.0475 10257.0717 6908.8764 77.0952 -81608.8773 572.0894 0.0000 0.0000 24517.0881 -37378.6091 311.5663 -61895.6971 -37201.1551 308.9201 -78.3484 -55.4559 348888.2165 23.0673 22.2254 PRESSURE: 42608500 62.2547 8.7051 48.7373 8.7051 466.908 -13.4806 48.7373 -13.4806 118.309 GPRESSURE: 42608500 130.057 -113.04 73.9862 44.5699 472.563 185.007 -55.0203 73.5341 90.695 PRESSAVG: 42608500 -57.1683 40.5234 46.8167 40.5234 12.5001 -11.5885 46.8167 -11.5885 8.44911 GPRESSAVG: 42608500 -56.9943 39.8935 47.1766 40.4548 11.7433 -11.6333 48.3966 -11.491 7.45779 TIMING: 42608500 CPU: 37962.7, 0.00966642/step Wall: 37962.7, 0.00966641/step, 19.847 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42608500 1886.4175 10388.0332 6874.5834 84.1194 -81717.7767 670.4859 0.0000 0.0000 24451.9387 -37362.1985 310.7384 -61814.1372 -37180.9018 309.0404 215.8242 231.1052 347830.1664 -12.0730 -12.5977 LDB: ============= START OF LOAD BALANCING ============== 37968.7 LDB: ============== END OF LOAD BALANCING =============== 37968.7 LDB: =============== DONE WITH MIGRATION ================ 37968.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37969.1 LDB: Largest compute 109 load 0.042925 is 13.0% of average load 0.330673 LDB: Average compute 0.012551 is 3.8% of average load 0.330673 LDB: TIME 37969.1 LOAD: AVG 0.330673 MAX 0.353855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37969.1 LOAD: AVG 0.330673 MAX 0.353855 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37969.1 LOAD: AVG 0.330673 MAX 0.349363 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37969.1 LDB: =============== DONE WITH MIGRATION ================ 37969.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42609000 -34.0348 -161.388 355.083 -161.388 -64.531 320.002 355.083 320.002 -548.727 GPRESSURE: 42609000 47.2752 -377.54 366.065 -166.1 -83.8734 193.036 432.152 52.6134 -608.434 PRESSAVG: 42609000 13.898 43.4187 -15.6423 43.4187 15.8007 -61.6684 -15.6423 -61.6684 -0.343535 GPRESSAVG: 42609000 13.398 42.4336 -17.5721 40.9628 15.6813 -62.0359 -15.4147 -59.4156 -0.589638 TIMING: 42609000 CPU: 37967.5, 0.00968816/step Wall: 37967.5, 0.00968816/step, 19.8903 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42609000 1926.3311 10470.0076 6914.5146 83.1706 -81598.2593 454.3883 0.0000 0.0000 24295.5307 -37454.3162 308.7508 -61749.8470 -37278.8842 309.0620 -215.7643 -215.0108 348384.2117 9.7851 9.4966 PRESSURE: 42609500 56.9889 280.108 -105.156 280.108 44.3768 -387.418 -105.156 -387.418 218.343 GPRESSURE: 42609500 121.792 51.543 -75.356 213.77 26.4719 -378.22 130.068 -451.104 253.22 PRESSAVG: 42609500 2.04801 10.6808 -43.9725 10.6808 0.967782 -10.2363 -43.9725 -10.2363 21.1806 GPRESSAVG: 42609500 -0.352881 10.1005 -42.3653 11.6115 3.36212 -10.6104 -44.9075 -9.85405 20.0142 TIMING: 42609500 CPU: 37972.3, 0.00958269/step Wall: 37972.3, 0.00958269/step, 19.6725 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42609500 1925.2745 10433.6146 6916.8905 88.1095 -81710.4600 618.4561 0.0000 0.0000 24274.2813 -37453.8335 308.4807 -61728.1148 -37275.9246 309.7569 106.5696 133.8279 348248.8699 8.0655 7.6745 PRESSURE: 42610000 -462.159 -67.8639 25.6273 -67.8639 -358.931 -62.9062 25.6273 -62.9062 -535 GPRESSURE: 42610000 -417.28 -28.4408 126.575 35.7077 -374.83 -126.97 120.226 -12.5926 -566.195 PRESSAVG: 42610000 -20.9984 16.8442 29.2807 16.8442 -2.1657 -71.6513 29.2807 -71.6513 -10.0576 GPRESSAVG: 42610000 -19.5065 13.9256 30.4362 16.1095 -2.21556 -71.7837 27.4965 -71.8451 -9.02786 TIMING: 42610000 CPU: 37977.1, 0.00958369/step Wall: 37977.1, 0.00958369/step, 19.6732 hours remaining, 3932.921875 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: 42610000 1899.8518 10311.6526 6930.2553 77.7583 -81342.2763 423.6970 0.0000 0.0000 24099.0521 -37600.0092 306.2539 -61699.0613 -37410.1538 308.2884 -452.0299 -452.7684 350593.0506 -11.0739 -10.2500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42610000 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: 42610500 972.616 -100.543 35.9278 -100.543 -17.631 -8.7565 35.9278 -8.7565 -519.136 GPRESSURE: 42610500 912.342 105.564 91.937 -186.26 -16.5377 -64.226 86.1105 -87.5899 -391.137 PRESSAVG: 42610500 -35.5267 -13.9477 -3.24731 -13.9477 30.7219 -38.2789 -3.24731 -38.2789 0.0971128 GPRESSAVG: 42610500 -34.727 -13.7184 -3.15937 -13.7967 30.5444 -36.6068 -3.48068 -35.6226 -0.451958 TIMING: 42610500 CPU: 37981.9, 0.00969639/step Wall: 37981.9, 0.00969639/step, 19.9032 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42610500 1904.8621 10457.2616 6923.8514 89.3322 -81621.9892 592.3621 0.0000 0.0000 24383.8106 -37270.5093 309.8726 -61654.3199 -37097.9249 309.4401 145.2831 168.2223 348820.9783 -1.5693 -1.5449 LDB: ============= START OF LOAD BALANCING ============== 37984.1 LDB: ============== END OF LOAD BALANCING =============== 37984.1 LDB: =============== DONE WITH MIGRATION ================ 37984.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37984.5 LDB: Largest compute 2561 load 0.041078 is 12.5% of average load 0.329016 LDB: Average compute 0.012457 is 3.8% of average load 0.329016 LDB: TIME 37984.5 LOAD: AVG 0.329016 MAX 0.35153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 37984.5 LOAD: AVG 0.329016 MAX 0.35153 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 37984.5 LOAD: AVG 0.329016 MAX 0.348274 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 37984.5 LDB: =============== DONE WITH MIGRATION ================ 37984.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42611000 609.786 336.925 21.1231 336.925 787.647 -222.355 21.1231 -222.355 141.152 GPRESSURE: 42611000 606.109 333.686 -156.39 245.451 730.19 -97.1564 -66.0719 -131.48 255.562 PRESSAVG: 42611000 -2.36271 17.8905 77.7116 17.8905 -31.553 -96.3743 77.7116 -96.3743 21.7225 GPRESSAVG: 42611000 -3.08482 16.8982 75.958 17.9664 -31.6279 -95.8536 79.8077 -94.4611 22.0729 TIMING: 42611000 CPU: 37986.8, 0.0097042/step Wall: 37986.8, 0.0097042/step, 19.9179 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42611000 1897.0794 10446.4053 6925.0026 89.7355 -81692.1031 638.7388 0.0000 0.0000 24476.4773 -37218.6641 311.0503 -61695.1414 -37048.7336 309.2216 512.8620 530.6203 347740.7996 -4.0644 -4.2133 PRESSURE: 42611500 -90.7106 -41.9351 468.257 -41.9351 -195.227 -161.629 468.257 -161.629 -664.448 GPRESSURE: 42611500 -259.352 -97.8188 356.059 -11.6076 -81.2107 -190.838 352.19 -129.028 -556.957 PRESSAVG: 42611500 10.4655 -23.6348 28.2611 -23.6348 0.360153 -77.7379 28.2611 -77.7379 10.2636 GPRESSAVG: 42611500 9.0087 -24.2755 29.4944 -21.9911 0.218659 -79.7284 26.0051 -79.1086 9.9616 TIMING: 42611500 CPU: 37991.6, 0.00966062/step Wall: 37991.6, 0.00966062/step, 19.8271 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42611500 1900.2128 10398.5985 6882.4683 87.7670 -81763.5626 681.6351 0.0000 0.0000 24462.3914 -37350.4895 310.8713 -61812.8809 -37160.8165 310.1382 -316.7951 -299.1732 349862.7995 7.0298 6.3963 PRESSURE: 42612000 222.759 4.56728 33.4787 4.56728 113.524 -447.702 33.4787 -447.702 253.94 GPRESSURE: 42612000 205.837 117.696 -52.102 -125.783 127.46 -497.333 52.8874 -608.076 335.99 PRESSAVG: 42612000 -12.3582 25.3284 24.8712 25.3284 -10.432 -35.3005 24.8712 -35.3005 6.52805 GPRESSAVG: 42612000 -12.8294 26.5391 24.5419 25.4423 -10.2253 -35.0556 25.0471 -34.658 6.14454 TIMING: 42612000 CPU: 37996.5, 0.00967795/step Wall: 37996.5, 0.00967796/step, 19.8613 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42612000 1935.8464 10297.2896 6955.8624 81.2758 -81289.3089 466.6374 0.0000 0.0000 24295.6193 -37256.7781 308.7519 -61552.3973 -37087.5017 309.0250 196.7412 223.0957 350047.2272 -5.4207 -5.6367 LDB: ============= START OF LOAD BALANCING ============== 37999.6 LDB: ============== END OF LOAD BALANCING =============== 37999.6 LDB: =============== DONE WITH MIGRATION ================ 37999.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38000 LDB: Largest compute 77 load 0.040518 is 12.3% of average load 0.329403 LDB: Average compute 0.012473 is 3.8% of average load 0.329403 LDB: TIME 38000 LOAD: AVG 0.329403 MAX 0.356775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38000 LOAD: AVG 0.329403 MAX 0.356775 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38000 LOAD: AVG 0.329403 MAX 0.348376 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38000 LDB: =============== DONE WITH MIGRATION ================ 38000 Info: useSync: 1 useProxySync: 0 PRESSURE: 42612500 114.127 -173.717 -370.687 -173.717 427.878 3.03825 -370.687 3.03825 -31.6662 GPRESSURE: 42612500 301.886 -153.743 -476.698 -179.278 144.876 98.2112 -298.108 49.1316 69.2584 PRESSAVG: 42612500 -31.4714 38.9966 8.95671 38.9966 18.7143 -1.3115 8.95671 -1.3115 -37.3435 GPRESSAVG: 42612500 -30.7003 36.651 9.92321 39.1439 19.922 -0.281132 9.68784 -0.769402 -38.3553 TIMING: 42612500 CPU: 38001.3, 0.00966834/step Wall: 38001.3, 0.00966834/step, 19.8402 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42612500 1842.4904 10402.8728 6912.3041 103.9659 -81405.2123 654.0903 0.0000 0.0000 24335.9396 -37153.5492 309.2643 -61489.4888 -36968.1231 309.4233 170.1129 172.0070 350374.6016 -16.7002 -16.3779 PRESSURE: 42613000 618.426 -55.0062 29.0382 -55.0062 233.728 -184.758 29.0382 -184.758 109.795 GPRESSURE: 42613000 582.772 -50.9445 41.3796 -12.4184 272.582 -337.484 -59.1558 -204.268 170.441 PRESSAVG: 42613000 70.9166 21.2499 25.6783 21.2499 -18.7297 -26.6214 25.6783 -26.6214 2.10388 GPRESSAVG: 42613000 71.664 22.392 26.2459 21.469 -16.3279 -28.1063 23.1375 -27.0675 0.564746 TIMING: 42613000 CPU: 38006.1, 0.00962087/step Wall: 38006.1, 0.00962087/step, 19.7415 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42613000 1919.4756 10398.3397 6969.0970 91.9135 -81537.9410 659.0596 0.0000 0.0000 24612.4036 -36887.6520 312.7776 -61500.0556 -36717.9577 311.0715 320.6495 341.9317 349868.5538 18.0969 18.6336 PRESSURE: 42613500 -117.005 -124.218 -61.6892 -124.218 -249.374 579.089 -61.6892 579.089 -438.42 GPRESSURE: 42613500 -210.792 -158.627 -62.0507 -136.02 -220.574 465.085 -31.4891 621.041 -315.291 PRESSAVG: 42613500 37.3595 7.62167 12.5883 7.62167 -9.19198 -51.2189 12.5883 -51.2189 -6.74204 GPRESSAVG: 42613500 38.2362 7.96923 10.9891 7.34363 -11.4696 -51.6998 13.6204 -51.2059 -6.87034 TIMING: 42613500 CPU: 38010.9, 0.00958713/step Wall: 38010.9, 0.00958713/step, 19.6709 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42613500 1885.5924 10407.2546 6957.7376 110.1173 -81232.6697 493.3615 0.0000 0.0000 24339.7182 -37038.8881 309.3123 -61378.6063 -36865.0898 310.7397 -268.2666 -248.8858 349413.5516 7.1418 6.6321 LDB: ============= START OF LOAD BALANCING ============== 38015 LDB: ============== END OF LOAD BALANCING =============== 38015 LDB: =============== DONE WITH MIGRATION ================ 38015 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38015.4 LDB: Largest compute 112 load 0.045037 is 13.6% of average load 0.330943 LDB: Average compute 0.012485 is 3.8% of average load 0.330943 LDB: TIME 38015.4 LOAD: AVG 0.330943 MAX 0.36213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38015.4 LOAD: AVG 0.330943 MAX 0.36213 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38015.4 LOAD: AVG 0.330943 MAX 0.350573 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38015.4 LDB: =============== DONE WITH MIGRATION ================ 38015.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42614000 134.068 143.067 -134.1 143.067 27.8175 -36.8797 -134.1 -36.8797 -43.2377 GPRESSURE: 42614000 174.71 147.275 -129.216 153.013 138.9 -65.5022 -17.062 -46.2409 -142.849 PRESSAVG: 42614000 -36.3154 29.5808 36.3544 29.5808 93.5846 10.4125 36.3544 10.4125 22.8704 GPRESSAVG: 42614000 -35.263 31.5598 37.0651 30.5741 93.0329 10.7567 37.8234 8.51572 21.8312 TIMING: 42614000 CPU: 38015.7, 0.00956203/step Wall: 38015.7, 0.00956203/step, 19.6181 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42614000 1937.3860 10531.6291 6922.2986 84.6793 -81598.9401 676.2486 0.0000 0.0000 24414.7077 -37031.9907 310.2653 -61446.6985 -36851.2381 309.8820 39.5494 56.9204 350754.4477 26.7132 26.5337 PRESSURE: 42614500 312.483 -113.065 182.13 -113.065 630.235 -153.765 182.13 -153.765 574.738 GPRESSURE: 42614500 266.924 72.6337 307.034 -43.5902 657.964 -79.0892 156.321 -132.499 710.999 PRESSAVG: 42614500 -42.2596 8.17602 10.8391 8.17602 27.1035 68.8686 10.8391 68.8686 23.286 GPRESSAVG: 42614500 -40.8556 6.07706 11.644 9.01643 26.285 65.9956 7.62683 69.5476 23.1907 TIMING: 42614500 CPU: 38020.5, 0.00967581/step Wall: 38020.5, 0.00967581/step, 19.8502 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42614500 1911.3355 10462.4605 6930.4534 100.3532 -81606.5020 551.7765 0.0000 0.0000 24287.3293 -37362.7935 308.6465 -61650.1228 -37184.1830 309.6850 505.8184 545.2958 349568.0529 2.7100 2.8734 WRITING COORDINATES TO DCD FILE AT STEP 42615000 WRITING COORDINATES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42615000 89.3668 75.0091 -17.7262 75.0091 715.808 268.736 -17.7262 268.736 175.209 GPRESSURE: 42615000 139.196 -121.423 2.82043 17.5936 810.848 292.961 -211.068 68.5713 128.105 PRESSAVG: 42615000 -75.4289 -84.5821 -11.2056 -84.5821 55.3958 26.3557 -11.2056 26.3557 16.345 GPRESSAVG: 42615000 -75.3219 -84.0664 -12.7484 -85.7159 54.731 28.779 -10.3425 25.713 16.8146 TIMING: 42615000 CPU: 38025.3, 0.00966301/step Wall: 38025.3, 0.00966301/step, 19.8226 hours remaining, 3932.921875 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: 42615000 1875.9104 10507.7087 6938.8925 86.2878 -81654.1841 733.0054 0.0000 0.0000 24334.9919 -37177.3874 309.2522 -61512.3793 -36997.0518 310.1931 326.7945 359.3831 349454.1081 -1.2294 -1.2588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42615000 WRITING VELOCITIES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 38030.4 LDB: ============== END OF LOAD BALANCING =============== 38030.4 LDB: =============== DONE WITH MIGRATION ================ 38030.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38030.8 LDB: Largest compute 78 load 0.042199 is 12.8% of average load 0.330498 LDB: Average compute 0.012489 is 3.8% of average load 0.330498 LDB: TIME 38030.8 LOAD: AVG 0.330498 MAX 0.353757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38030.8 LOAD: AVG 0.330498 MAX 0.353757 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38030.8 LOAD: AVG 0.330498 MAX 0.349457 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38030.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38030.8 PRESSURE: 42615500 348.257 121.026 171.674 121.026 -853.694 155.99 171.674 155.99 -96.6541 GPRESSURE: 42615500 275.176 96.9209 113.868 -12.2196 -686.892 217.764 400.29 174.99 -91.5978 PRESSAVG: 42615500 -63.1648 -12.6434 61.4956 -12.6434 2.83422 -8.00657 61.4956 -8.00657 15.5908 GPRESSAVG: 42615500 -61.7761 -11.8174 61.5303 -13.5349 3.14324 -7.56937 63.6708 -9.98837 16.3376 TIMING: 42615500 CPU: 38030.2, 0.00965802/step Wall: 38030.2, 0.00965802/step, 19.811 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42615500 1923.4615 10452.4262 6923.3062 92.0383 -81282.3052 334.2128 0.0000 0.0000 24470.6553 -37086.2048 310.9763 -61556.8601 -36902.1602 310.3975 -200.6970 -167.7714 348758.5850 -14.9133 -14.0984 PRESSURE: 42616000 39.3691 156.507 474.032 156.507 -91.7436 199.851 474.032 199.851 -298.039 GPRESSURE: 42616000 286.479 82.088 439.415 18.8054 -273.527 235.462 373.919 65.2116 -305.941 PRESSAVG: 42616000 -29.5001 -7.69989 37.3251 -7.69989 -28.1887 -19.1196 37.3251 -19.1196 -12.9456 GPRESSAVG: 42616000 -27.789 -7.83185 36.4207 -7.95427 -28.5845 -20.2332 36.2483 -18.2147 -13.5547 TIMING: 42616000 CPU: 38035, 0.00964589/step Wall: 38035, 0.00964589/step, 19.7848 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42616000 1922.2118 10391.8804 6870.9306 88.2390 -81298.6831 511.8290 0.0000 0.0000 24412.5229 -37101.0695 310.2375 -61513.5923 -36926.6005 310.2542 -116.8046 -97.6631 350814.9066 -23.5448 -23.3094 PRESSURE: 42616500 245.389 100.087 1.721 100.087 43.1525 -266.876 1.721 -266.876 -296.144 GPRESSURE: 42616500 238.204 202.291 -101.671 46.3262 -68.502 -216.316 27.4684 -281.607 -150.075 PRESSAVG: 42616500 -33.0632 -19.5208 -19.7685 -19.5208 38.3689 21.8289 -19.7685 21.8289 -38.6845 GPRESSAVG: 42616500 -34.6716 -20.2366 -21.0001 -18.5493 38.8834 21.0204 -19.562 21.8204 -39.3525 TIMING: 42616500 CPU: 38039.8, 0.00959924/step Wall: 38039.8, 0.00959924/step, 19.6878 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42616500 1940.3186 10447.7457 6899.4497 95.4855 -81398.0448 731.5924 0.0000 0.0000 24359.5096 -36923.9433 309.5638 -61283.4529 -36752.4123 311.0911 -2.5340 6.5424 351228.7193 -11.1263 -11.7136 LDB: ============= START OF LOAD BALANCING ============== 38045.8 LDB: ============== END OF LOAD BALANCING =============== 38045.8 LDB: =============== DONE WITH MIGRATION ================ 38045.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38046.2 LDB: Largest compute 78 load 0.044798 is 13.6% of average load 0.330016 LDB: Average compute 0.012473 is 3.8% of average load 0.330016 LDB: TIME 38046.2 LOAD: AVG 0.330016 MAX 0.350417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38046.2 LOAD: AVG 0.330016 MAX 0.350417 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38046.2 LOAD: AVG 0.330016 MAX 0.349482 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38046.2 LDB: =============== DONE WITH MIGRATION ================ 38046.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42617000 40.9273 32.6324 294.282 32.6324 457.864 -149.836 294.282 -149.836 -69.6536 GPRESSURE: 42617000 -10.2909 234.04 199.647 -81.0889 528.665 -27.2615 39.0542 107.75 -70.2969 PRESSAVG: 42617000 -28.4859 -78.0535 26.7644 -78.0535 -10.8763 20.1469 26.7644 20.1469 16.2979 GPRESSAVG: 42617000 -28.6983 -78.6036 26.3512 -79.3342 -11.1312 20.6741 25.0064 20.0133 16.039 TIMING: 42617000 CPU: 38044.6, 0.00962845/step Wall: 38044.6, 0.00962846/step, 19.7464 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42617000 1947.6135 10527.1140 6900.4812 94.2341 -81724.1248 730.1162 0.0000 0.0000 24521.3477 -37003.2181 311.6205 -61524.5658 -36815.4991 311.1955 143.0458 149.3591 348013.6311 -7.6881 -7.9302 PRESSURE: 42617500 439.971 165.578 393.853 165.578 456.562 333.373 393.853 333.373 375.449 GPRESSURE: 42617500 518.507 56.2935 326.001 66.0013 448.979 306.83 387.837 244.731 403.022 PRESSAVG: 42617500 -25.476 -1.05357 38.5897 -1.05357 -5.11831 -33.2343 38.5897 -33.2343 -12.6948 GPRESSAVG: 42617500 -26.9524 -1.36783 36.6939 -2.63448 -5.51497 -32.256 40.7403 -31.9955 -15.3565 TIMING: 42617500 CPU: 38049.4, 0.00964693/step Wall: 38049.4, 0.00964693/step, 19.7829 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42617500 1880.9834 10491.3825 6900.1526 93.5315 -81417.4401 658.0779 0.0000 0.0000 24397.4084 -36995.9037 310.0454 -61393.3121 -36817.7330 310.5217 423.9940 456.8358 349848.6672 -14.4297 -15.9413 PRESSURE: 42618000 -535.854 -362.981 -136.394 -362.981 261.429 65.989 -136.394 65.989 -435.423 GPRESSURE: 42618000 -442.23 -383.3 2.53637 -185.609 117.955 60.6364 -155.384 158.063 -373.378 PRESSAVG: 42618000 -42.7116 0.418211 34.9548 0.418211 97.5828 -45.5086 34.9548 -45.5086 7.73483 GPRESSAVG: 42618000 -44.3425 0.338928 35.6896 1.4203 97.0465 -47.6779 33.2268 -43.3464 9.53785 TIMING: 42618000 CPU: 38054.3, 0.00971797/step Wall: 38054.3, 0.00971797/step, 19.9272 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42618000 1915.8904 10493.1910 6890.3995 101.3139 -81309.6625 360.0149 0.0000 0.0000 24412.6931 -37136.1597 310.2397 -61548.8529 -36952.7492 311.2189 -236.6160 -232.5511 348526.3621 20.8687 20.7473 PRESSURE: 42618500 -169.357 163.452 351.357 163.452 2.11967 457.065 351.357 457.065 428.271 GPRESSURE: 42618500 23.8305 96.1807 300.943 23.1359 -63.2769 452.688 425.086 526.684 391.624 PRESSAVG: 42618500 -16.1286 -34.5727 36.4664 -34.5727 -0.760564 -10.3426 36.4664 -10.3426 16.7893 GPRESSAVG: 42618500 -15.7739 -34.8373 33.9479 -36.1848 -1.13524 -9.03836 35.0329 -11.0206 16.3651 TIMING: 42618500 CPU: 38059.2, 0.00971514/step Wall: 38059.2, 0.00971514/step, 19.9201 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42618500 1915.4338 10471.8970 6886.0947 100.7044 -81623.4379 606.2338 0.0000 0.0000 24327.4766 -37315.5976 309.1567 -61643.0742 -37139.8458 309.9095 87.0113 117.3927 348429.1379 -0.0333 -0.1814 LDB: ============= START OF LOAD BALANCING ============== 38061.3 LDB: ============== END OF LOAD BALANCING =============== 38061.3 LDB: =============== DONE WITH MIGRATION ================ 38061.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38061.7 LDB: Largest compute 78 load 0.041796 is 12.6% of average load 0.331859 LDB: Average compute 0.012503 is 3.8% of average load 0.331859 LDB: TIME 38061.7 LOAD: AVG 0.331859 MAX 0.362163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38061.7 LOAD: AVG 0.331859 MAX 0.362163 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38061.7 LOAD: AVG 0.331859 MAX 0.351288 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38061.7 LDB: =============== DONE WITH MIGRATION ================ 38061.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42619000 -305.305 -178.245 -37.5802 -178.245 19.5025 163.256 -37.5802 163.256 261.179 GPRESSURE: 42619000 -279.569 -21.754 52.4716 -76.5181 -110.078 161.222 -111.971 250.563 398.299 PRESSAVG: 42619000 -77.1142 5.69047 21.7649 5.69047 62.7585 17.0516 21.7649 17.0516 12.4267 GPRESSAVG: 42619000 -76.3847 2.01424 23.5695 5.79336 60.3128 16.7429 22.1116 15.935 13.8751 TIMING: 42619000 CPU: 38064, 0.00961066/step Wall: 38064, 0.00961066/step, 19.7045 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42619000 1947.2851 10411.0534 6913.7656 91.9646 -81449.6914 582.3604 0.0000 0.0000 24446.0912 -37057.1711 310.6641 -61503.2623 -36870.5925 309.5349 -8.2077 2.8841 350971.8180 -0.6430 -0.7323 PRESSURE: 42619500 -215.507 -201.255 -1.54824 -201.255 -56.2433 -306.965 -1.54824 -306.965 -567.533 GPRESSURE: 42619500 -131.058 1.94184 -47.244 -233.459 -182.315 -332.083 -163.112 -219.598 -495.009 PRESSAVG: 42619500 -85.8442 11.8211 51.3095 11.8211 19.2779 -54.741 51.3095 -54.741 -22.7773 GPRESSAVG: 42619500 -86.5268 13.3375 50.6129 13.2023 20.0769 -52.9727 52.3206 -54.0424 -21.3128 TIMING: 42619500 CPU: 38068.8, 0.00964209/step Wall: 38068.8, 0.00964209/step, 19.7676 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42619500 1888.3662 10447.5157 6895.1360 81.7695 -81410.8904 502.1265 0.0000 0.0000 24311.0041 -37284.9724 308.9474 -61595.9765 -37106.9610 310.1575 -279.7611 -269.4608 348958.8106 -29.7812 -29.2543 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 324.415 -47.9553 237.572 -47.9553 -172.317 34.2438 237.572 34.2438 -588.665 GPRESSURE: 42620000 435.516 -93.8051 371.194 -182.81 -325.035 125.158 383.731 -51.9146 -498.076 PRESSAVG: 42620000 -28.8361 -58.4376 16.2315 -58.4376 19.4626 -63.2515 16.2315 -63.2515 7.74127 GPRESSAVG: 42620000 -28.1882 -56.2535 17.4534 -60.0328 19.9714 -63.2041 17.0336 -63.0107 6.43452 TIMING: 42620000 CPU: 38073.6, 0.00963294/step Wall: 38073.6, 0.00963294/step, 19.7475 hours remaining, 3932.921875 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: 42620000 1870.4855 10433.6743 6917.4576 94.1407 -81378.9916 540.5064 0.0000 0.0000 24503.2592 -37019.4679 311.3906 -61522.7271 -36837.6549 310.0306 -145.5221 -129.1986 350245.1628 -0.5441 -0.5941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42620000 LDB: ============= START OF LOAD BALANCING ============== 38076.7 LDB: ============== END OF LOAD BALANCING =============== 38076.7 LDB: =============== DONE WITH MIGRATION ================ 38076.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38077.1 LDB: Largest compute 78 load 0.044624 is 13.5% of average load 0.330545 LDB: Average compute 0.012481 is 3.8% of average load 0.330545 LDB: TIME 38077.1 LOAD: AVG 0.330545 MAX 0.354823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38077.1 LOAD: AVG 0.330545 MAX 0.354823 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38077.1 LOAD: AVG 0.330545 MAX 0.349721 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38077.1 LDB: =============== DONE WITH MIGRATION ================ 38077.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42620500 -66.352 30.3375 -38.2672 30.3375 513.93 -77.5559 -38.2672 -77.5559 -453.364 GPRESSURE: 42620500 62.7708 -40.1457 64.107 -129.49 481.842 -367.483 -34.6414 -97.0505 -495.111 PRESSAVG: 42620500 -47.9267 -20.451 28.3675 -20.451 -33.1012 8.4341 28.3675 8.4341 -30.3031 GPRESSAVG: 42620500 -48.2912 -21.3132 27.7519 -21.5743 -33.1704 7.04856 27.8377 7.9538 -30.7312 TIMING: 42620500 CPU: 38078.4, 0.00966554/step Wall: 38078.4, 0.00966554/step, 19.813 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42620500 1897.4586 10489.3309 6871.3295 94.7198 -81480.6632 580.8268 0.0000 0.0000 24538.8658 -37008.1318 311.8431 -61546.9976 -36829.2479 309.7798 -1.9287 16.5005 349106.0958 -37.1104 -37.3976 PRESSURE: 42621000 179.738 -106.908 -4.14555 -106.908 141.79 134.859 -4.14555 134.859 347.82 GPRESSURE: 42621000 189.781 -161.132 1.32636 -30.4125 102.08 232.235 -106.251 9.24589 446.5 PRESSAVG: 42621000 -37.5987 -29.1724 -57.7113 -29.1724 -27.4797 25.0329 -57.7113 25.0329 20.2582 GPRESSAVG: 42621000 -37.9169 -28.3354 -56.8896 -28.7212 -26.5416 25.0524 -59.0201 26.0361 20.8793 TIMING: 42621000 CPU: 38083.3, 0.00965178/step Wall: 38083.3, 0.00965178/step, 19.7835 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42621000 1871.9820 10448.4055 6877.8372 89.1840 -81758.6327 979.1323 0.0000 0.0000 24375.2929 -37116.7988 309.7644 -61492.0916 -36936.0903 310.3481 223.1159 246.1206 348645.8598 -14.9401 -14.5264 PRESSURE: 42621500 -415.638 75.0778 -75.6842 75.0778 518.131 253.125 -75.6842 253.125 184.152 GPRESSURE: 42621500 -295.01 -125.139 -61.3929 -143.966 479.289 208.33 -272.929 112.626 198.929 PRESSAVG: 42621500 -47.4959 -1.04461 -33.7036 -1.04461 122.566 61.8545 -33.7036 61.8545 14.9553 GPRESSAVG: 42621500 -46.0171 -1.14631 -33.0802 -1.18304 121.728 61.3749 -33.3611 60.9296 15.3974 TIMING: 42621500 CPU: 38088, 0.00958454/step Wall: 38088, 0.00958454/step, 19.6443 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42621500 1901.5003 10359.6294 6913.4044 89.8041 -81112.8755 559.5826 0.0000 0.0000 24461.2893 -36827.6652 310.8572 -61288.9546 -36645.1193 310.7788 95.5482 127.7361 348594.9801 30.0084 30.3693 LDB: ============= START OF LOAD BALANCING ============== 38092.2 LDB: ============== END OF LOAD BALANCING =============== 38092.2 LDB: =============== DONE WITH MIGRATION ================ 38092.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38092.6 LDB: Largest compute 2463 load 0.041570 is 12.6% of average load 0.330898 LDB: Average compute 0.012528 is 3.8% of average load 0.330898 LDB: TIME 38092.6 LOAD: AVG 0.330898 MAX 0.363341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38092.6 LOAD: AVG 0.330898 MAX 0.363341 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38092.6 LOAD: AVG 0.330898 MAX 0.350106 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38092.6 LDB: =============== DONE WITH MIGRATION ================ 38092.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42622000 415.099 203.526 381.568 203.526 367.674 -318.605 381.568 -318.605 -273.758 GPRESSURE: 42622000 359.066 204.365 140.845 14.3804 398.55 -289.096 321.967 -148.384 -185.269 PRESSAVG: 42622000 96.9681 0.938884 -9.41272 0.938884 -46.4493 93.6353 -9.41272 93.6353 -28.0024 GPRESSAVG: 42622000 95.6365 -0.305173 -10.6323 1.37322 -46.5407 93.6974 -8.05428 92.5763 -30.0216 TIMING: 42622000 CPU: 38092.9, 0.00966051/step Wall: 38092.9, 0.00966051/step, 19.7987 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42622000 1843.4888 10418.6444 6904.2825 89.3479 -81201.0761 478.2185 0.0000 0.0000 24332.9846 -37134.1095 309.2267 -61467.0941 -36959.6876 310.8798 169.6716 190.7827 349508.3175 7.5055 6.3580 PRESSURE: 42622500 476.767 -90.3633 63.6001 -90.3633 379.087 310.946 63.6001 310.946 363.982 GPRESSURE: 42622500 452.6 49.0658 40.4403 -214.168 490.973 230.117 -172.945 155.25 317.271 PRESSAVG: 42622500 -67.2115 47.207 1.50535 47.207 49.6542 -40.3456 1.50535 -40.3456 5.22882 GPRESSAVG: 42622500 -68.7968 46.4043 -0.00133122 46.9037 49.4913 -41.0418 0.330205 -39.9026 4.25366 TIMING: 42622500 CPU: 38097.7, 0.00963635/step Wall: 38097.7, 0.00963636/step, 19.7478 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42622500 1925.3456 10520.8101 6895.9479 94.7744 -81704.9504 739.2395 0.0000 0.0000 24481.3074 -37047.5255 311.1116 -61528.8329 -36863.8893 310.3476 406.6118 420.2815 348562.7565 -4.1095 -5.0173 PRESSURE: 42623000 383.812 -180.631 185.881 -180.631 -184.323 -205.193 185.881 -205.193 383.4 GPRESSURE: 42623000 357.751 -129.477 251.647 -139.679 -205.229 -117.947 268.014 -5.41174 511.546 PRESSAVG: 42623000 7.59146 41.6866 0.218285 41.6866 37.8254 7.1968 0.218285 7.1968 -2.99295 GPRESSAVG: 42623000 9.52667 43.6354 1.37987 43.5966 38.3486 6.94279 1.78451 6.58192 -3.91999 TIMING: 42623000 CPU: 38102.5, 0.00958175/step Wall: 38102.5, 0.00958175/step, 19.6346 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42623000 1942.4181 10473.2170 6911.8685 90.2783 -81509.6275 610.3619 0.0000 0.0000 24380.2476 -37101.2360 309.8274 -61481.4836 -36928.4650 310.5019 194.2963 221.3562 349904.8905 14.1413 14.6517 LDB: ============= START OF LOAD BALANCING ============== 38107.5 LDB: ============== END OF LOAD BALANCING =============== 38107.5 LDB: =============== DONE WITH MIGRATION ================ 38107.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38107.9 LDB: Largest compute 2463 load 0.045026 is 13.7% of average load 0.329061 LDB: Average compute 0.012438 is 3.8% of average load 0.329061 LDB: TIME 38107.9 LOAD: AVG 0.329061 MAX 0.364091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38107.9 LOAD: AVG 0.329061 MAX 0.364091 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38107.9 LOAD: AVG 0.329061 MAX 0.347706 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38107.9 LDB: =============== DONE WITH MIGRATION ================ 38107.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42623500 -166.063 -142.686 160.663 -142.686 -523.16 383.267 160.663 383.267 -168.473 GPRESSURE: 42623500 -106.435 -256.927 151.173 -158.272 -538.374 330.712 398.246 257.008 -97.9736 PRESSAVG: 42623500 45.8637 -34.6503 -16.8101 -34.6503 -44.9447 5.24418 -16.8101 5.24418 -19.9801 GPRESSAVG: 42623500 45.2685 -35.398 -17.9014 -35.2221 -46.0549 4.90637 -15.1988 4.11895 -20.0224 TIMING: 42623500 CPU: 38107.3, 0.00962814/step Wall: 38107.3, 0.00962813/step, 19.7283 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42623500 1960.6874 10472.8882 6869.3250 91.4546 -81392.0066 575.0800 0.0000 0.0000 24386.0520 -37036.5194 309.9011 -61422.5713 -36857.5783 311.1795 -285.8986 -247.5940 349686.9886 -6.3537 -6.9363 PRESSURE: 42624000 -47.9662 -77.7842 8.30469 -77.7842 -98.6692 343.769 8.30469 343.769 -435.29 GPRESSURE: 42624000 6.55908 -121.071 17.9356 -262.879 12.7054 310.912 -9.09257 379.089 -545.079 PRESSAVG: 42624000 -8.59307 -29.1492 38.4874 -29.1492 -40.1848 52.7513 38.4874 52.7513 -2.60076 GPRESSAVG: 42624000 -6.62088 -28.4161 39.2394 -29.2512 -40.5576 52.6208 37.417 52.5992 -2.69372 TIMING: 42624000 CPU: 38112.1, 0.00958149/step Wall: 38112.1, 0.00958149/step, 19.6314 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42624000 1909.5945 10534.1069 6900.8187 101.9918 -81186.6320 568.2697 0.0000 0.0000 24394.7013 -36777.1492 310.0110 -61171.8504 -36613.6673 311.1591 -193.9750 -175.2715 350017.4324 -17.1262 -16.6241 PRESSURE: 42624500 654.861 100.848 56.5258 100.848 53.9425 -247.558 56.5258 -247.558 -43.0174 GPRESSURE: 42624500 632.091 42.4827 129.681 55.7817 160.942 -421.739 44.7076 -343.908 -70.989 PRESSAVG: 42624500 63.6729 10.0567 40.0678 10.0567 -41.8582 22.0562 40.0678 22.0562 -14.3867 GPRESSAVG: 42624500 64.2347 9.49799 40.7769 10.4678 -42.2172 23.3307 40.4274 19.4541 -13.4389 TIMING: 42624500 CPU: 38116.9, 0.00956414/step Wall: 38116.9, 0.00956414/step, 19.5945 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42624500 1869.5569 10436.3903 6847.1403 84.0812 -81134.5260 486.9561 0.0000 0.0000 24674.4582 -36735.9431 313.5662 -61410.4013 -36560.1560 311.7857 221.9286 240.6814 350391.9354 2.4760 2.8595 LDB: ============= START OF LOAD BALANCING ============== 38122.9 LDB: ============== END OF LOAD BALANCING =============== 38122.9 LDB: =============== DONE WITH MIGRATION ================ 38122.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38123.3 LDB: Largest compute 78 load 0.046676 is 14.2% of average load 0.329702 LDB: Average compute 0.012482 is 3.8% of average load 0.329702 LDB: TIME 38123.3 LOAD: AVG 0.329702 MAX 0.349761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38123.3 LOAD: AVG 0.329702 MAX 0.349761 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38123.3 LOAD: AVG 0.329702 MAX 0.349051 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38123.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38123.3 PRESSURE: 42625000 -123 -16.4037 62.3116 -16.4037 23.7183 77.2151 62.3116 77.2151 -4.9637 GPRESSURE: 42625000 -35.2052 -65.0384 80.9761 -100.594 43.8325 133.541 -22.0778 82.9526 -67.0381 PRESSAVG: 42625000 -66.9817 -56.1896 -38.1017 -56.1896 21.876 4.19978 -38.1017 4.19978 -25.0714 GPRESSAVG: 42625000 -65.3339 -57.5388 -37.1194 -54.7374 21.1797 3.04082 -39.5179 4.96661 -25.0614 TIMING: 42625000 CPU: 38121.7, 0.00960424/step Wall: 38121.7, 0.00960424/step, 19.6754 hours remaining, 3932.921875 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: 42625000 1958.7902 10445.3934 6938.7941 86.0243 -81476.2963 686.2909 0.0000 0.0000 24539.4584 -36821.5450 311.8506 -61361.0034 -36636.2329 311.3700 -34.7485 -19.4703 349259.6321 -23.3924 -23.0718 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 -430.027 -32.212 -232.959 -32.212 -198.368 257.87 -232.959 257.87 -72.571 GPRESSURE: 42625500 -346.261 -134.705 -226.12 101.128 -154.688 271.119 -105.668 111.079 -91.7295 PRESSAVG: 42625500 3.4751 -50.3584 10.973 -50.3584 32.2793 25.1408 10.973 25.1408 8.94615 GPRESSAVG: 42625500 2.85272 -50.1928 10.7441 -50.7094 31.9815 27.7447 10.9008 23.2835 8.79746 TIMING: 42625500 CPU: 38126.5, 0.0096133/step Wall: 38126.5, 0.0096133/step, 19.6926 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42625500 1924.5947 10512.1107 6901.3809 89.7855 -81629.6392 616.6519 0.0000 0.0000 24439.8320 -37145.2834 310.5846 -61585.1154 -36968.7111 311.1287 -233.6553 -197.5595 349272.4592 14.9002 14.5439 PRESSURE: 42626000 389.89 130.301 -323.434 130.301 648.24 85.2952 -323.434 85.2952 447.695 GPRESSURE: 42626000 395.152 146.246 -301.525 84.5732 630.541 64.5041 -290.377 -82.9272 496.233 PRESSAVG: 42626000 -17.3602 -24.0749 -13.2275 -24.0749 -4.12964 -46.8834 -13.2275 -46.8834 -9.82372 GPRESSAVG: 42626000 -18.2504 -23.6568 -11.7264 -25.7618 -4.31689 -47.0982 -12.8196 -45.1459 -9.72932 TIMING: 42626000 CPU: 38131.3, 0.00959513/step Wall: 38131.3, 0.00959513/step, 19.654 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42626000 1923.6316 10443.5336 6861.8977 89.0596 -81679.2705 830.9972 0.0000 0.0000 24353.4846 -37176.6661 309.4873 -61530.1508 -37011.4884 310.2562 495.2750 507.3083 347961.2879 -10.4378 -10.7655 PRESSURE: 42626500 689.504 -494.031 -174.03 -494.031 156.394 -526.232 -174.03 -526.232 173.023 GPRESSURE: 42626500 669.079 -491.938 -77.9372 -477.46 119.663 -350.046 -182.261 -479.497 291.04 PRESSAVG: 42626500 -35.6139 -26.1774 41.8197 -26.1774 8.07152 -23.1557 41.8197 -23.1557 19.8734 GPRESSAVG: 42626500 -34.8391 -26.4424 41.4559 -24.4582 8.18402 -25.3333 40.53 -20.5929 21.45 TIMING: 42626500 CPU: 38136.1, 0.00967102/step Wall: 38136.1, 0.00967102/step, 19.8081 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42626500 1869.4333 10399.0639 6899.7835 101.8039 -81390.0941 402.0396 0.0000 0.0000 24505.7326 -37212.2373 311.4220 -61717.9699 -37032.8695 309.5689 339.6404 359.9274 348061.2886 -2.5563 -1.7350 LDB: ============= START OF LOAD BALANCING ============== 38138.3 LDB: ============== END OF LOAD BALANCING =============== 38138.3 LDB: =============== DONE WITH MIGRATION ================ 38138.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38138.7 LDB: Largest compute 78 load 0.044211 is 13.3% of average load 0.332206 LDB: Average compute 0.012534 is 3.8% of average load 0.332206 LDB: TIME 38138.7 LOAD: AVG 0.332206 MAX 0.365131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38138.7 LOAD: AVG 0.332206 MAX 0.365131 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38138.7 LOAD: AVG 0.332206 MAX 0.351529 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38138.7 LDB: =============== DONE WITH MIGRATION ================ 38138.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42627000 -89.0304 227.278 -224.398 227.278 568.459 -98.2003 -224.398 -98.2003 -407.511 GPRESSURE: 42627000 14.5947 222.237 -318.59 185.477 528.876 -120.267 -160.429 26.7619 -321.644 PRESSAVG: 42627000 9.9669 7.11381 -24.4657 7.11381 3.9216 -25.3153 -24.4657 -25.3153 4.20368 GPRESSAVG: 42627000 10.5609 6.46224 -23.9418 5.71913 3.49691 -25.012 -22.6599 -26.421 3.50924 TIMING: 42627000 CPU: 38141, 0.009686/step Wall: 38141, 0.009686/step, 19.8375 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42627000 1945.9430 10420.1037 6885.2061 94.7055 -81518.0241 690.9170 0.0000 0.0000 24410.3438 -37070.8050 310.2098 -61481.1489 -36892.4519 310.4877 23.9725 73.9422 348811.8563 6.0307 5.8557 PRESSURE: 42627500 34.1808 -272.828 396.977 -272.828 -591.576 156.534 396.977 156.534 -130.623 GPRESSURE: 42627500 -12.757 -260.729 371.995 -171.738 -507.741 19.7906 261.787 420.531 -76.3135 PRESSAVG: 42627500 43.2346 13.0194 48.0798 13.0194 8.75638 28.8357 48.0798 28.8357 5.14748 GPRESSAVG: 42627500 43.1309 12.4647 47.5184 12.0348 9.48648 28.1135 47.4621 29.8593 5.55793 TIMING: 42627500 CPU: 38145.7, 0.00958388/step Wall: 38145.7, 0.00958388/step, 19.627 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42627500 1873.6566 10426.7618 6879.7242 84.4721 -81296.3380 392.7336 0.0000 0.0000 24362.1913 -37276.7984 309.5979 -61638.9897 -37091.8153 310.3957 -229.3394 -198.9372 349781.2627 19.0462 19.3918 PRESSURE: 42628000 -284.152 -175.266 -156.772 -175.266 719.281 -70.7924 -156.772 -70.7924 167.182 GPRESSURE: 42628000 -94.326 -104.921 -258.189 -38.1451 662.027 -43.72 -40.0835 -113.317 75.0837 PRESSAVG: 42628000 11.2991 33.1363 26.4032 33.1363 13.6225 -12.5059 26.4032 -12.5059 52.9508 GPRESSAVG: 42628000 10.0563 33.5328 25.2723 32.7866 14.1496 -10.0342 27.3308 -15.0973 53.1586 TIMING: 42628000 CPU: 38150.6, 0.00960998/step Wall: 38150.6, 0.00960998/step, 19.6791 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42628000 1886.2053 10503.8279 6921.1095 92.5229 -81732.8496 773.7389 0.0000 0.0000 24507.1342 -37048.3108 311.4399 -61555.4450 -36874.3722 310.3493 200.7703 214.2616 348221.7201 25.9575 25.7882 LDB: ============= START OF LOAD BALANCING ============== 38153.7 LDB: ============== END OF LOAD BALANCING =============== 38153.7 LDB: =============== DONE WITH MIGRATION ================ 38153.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38154.1 LDB: Largest compute 78 load 0.043363 is 13.1% of average load 0.331502 LDB: Average compute 0.012520 is 3.8% of average load 0.331502 LDB: TIME 38154.1 LOAD: AVG 0.331502 MAX 0.350935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38154.1 LOAD: AVG 0.331502 MAX 0.350935 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38154.1 LOAD: AVG 0.331502 MAX 0.350935 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38154.1 LDB: =============== DONE WITH MIGRATION ================ 38154.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42628500 -150.5 138.022 -106.267 138.022 133.604 61.5704 -106.267 61.5704 -192.032 GPRESSURE: 42628500 -102.616 165.132 -206.04 72.4551 121.074 -12.9452 -92.8911 20.101 -172.089 PRESSAVG: 42628500 43.3578 18.2797 17.147 18.2797 -0.665077 -52.9665 17.147 -52.9665 -12.2551 GPRESSAVG: 42628500 44.8384 18.2589 17.6695 17.0832 1.51055 -55.0864 16.4526 -51.51 -11.9605 TIMING: 42628500 CPU: 38155.4, 0.00963777/step Wall: 38155.4, 0.00963778/step, 19.7347 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42628500 1903.8505 10610.0523 6897.5042 97.1314 -81481.4735 497.3527 0.0000 0.0000 24205.0732 -37270.5091 307.6012 -61475.5823 -37103.0429 310.7517 -69.6427 -51.2105 348995.7523 10.1459 11.4628 PRESSURE: 42629000 -128.886 -94.7773 108.873 -94.7773 188.998 -258.393 108.873 -258.393 -544.75 GPRESSURE: 42629000 -257.718 -225.111 166.398 -161.969 208.525 -149.559 78.9656 -260.003 -414.792 PRESSAVG: 42629000 -17.3914 48.6821 -2.91178 48.6821 15.4617 -5.84988 -2.91178 -5.84988 -19.1943 GPRESSAVG: 42629000 -20.2611 46.0899 -2.11512 49.9079 15.952 -3.82493 -3.50411 -6.57195 -20.3969 TIMING: 42629000 CPU: 38160.2, 0.00959478/step Wall: 38160.2, 0.00959478/step, 19.6453 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42629000 1908.3055 10537.9204 6878.0392 91.7860 -81610.8984 599.0319 0.0000 0.0000 24510.6821 -37085.1332 311.4849 -61595.8153 -36904.7705 309.8510 -161.5461 -154.6618 349522.8420 -7.0413 -8.2353 PRESSURE: 42629500 116.133 -52.277 71.6655 -52.277 -396.073 136.502 71.6655 136.502 156.513 GPRESSURE: 42629500 255.822 -83.0508 2.4202 -64.358 -459.105 114.971 164.759 -53.8869 145.823 PRESSAVG: 42629500 52.3094 9.60422 29.6254 9.60422 -13.982 -50.2297 29.6254 -50.2297 8.17901 GPRESSAVG: 42629500 52.2736 7.87994 27.21 9.41946 -15.1879 -51.2693 30.1707 -49.1218 9.9656 TIMING: 42629500 CPU: 38165, 0.00956554/step Wall: 38165, 0.00956554/step, 19.5841 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42629500 1941.7551 10379.3571 6905.7612 90.9277 -81504.8524 804.1037 0.0000 0.0000 24313.3633 -37069.5843 308.9774 -61382.9476 -36889.9483 310.5348 -41.1422 -19.1529 350411.5440 15.5021 15.6838 LDB: ============= START OF LOAD BALANCING ============== 38169.1 LDB: ============== END OF LOAD BALANCING =============== 38169.1 LDB: =============== DONE WITH MIGRATION ================ 38169.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38169.4 LDB: Largest compute 2464 load 0.043830 is 13.3% of average load 0.329171 LDB: Average compute 0.012464 is 3.8% of average load 0.329171 LDB: TIME 38169.4 LOAD: AVG 0.329171 MAX 0.353634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38169.4 LOAD: AVG 0.329171 MAX 0.353634 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38169.4 LOAD: AVG 0.329171 MAX 0.348569 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38169.4 LDB: =============== DONE WITH MIGRATION ================ 38169.4 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 PRESSURE: 42630000 -62.4795 -382.139 -14.647 -382.139 118.795 -50.2044 -14.647 -50.2044 -6.16877 GPRESSURE: 42630000 -141.447 -369.716 -91.832 -386.933 206.29 -52.6537 -22.3443 -90.1451 49.0838 PRESSAVG: 42630000 45.8884 -40.3649 67.833 -40.3649 7.54419 -30.5586 67.833 -30.5586 -11.2801 GPRESSAVG: 42630000 47.16 -39.7546 66.9553 -40.9228 8.12992 -28.6559 66.2342 -31.2631 -12.6171 TIMING: 42630000 CPU: 38169.8, 0.00967268/step Wall: 38169.8, 0.00967268/step, 19.8021 hours remaining, 3932.921875 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: 42630000 1861.2255 10482.5456 6901.7498 89.0941 -81340.9834 575.7627 0.0000 0.0000 24441.7114 -36988.8941 310.6084 -61430.6056 -36810.1921 310.8827 16.7154 37.9755 350639.9612 14.0508 14.2243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42630000 WRITING VELOCITIES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42630500 144.312 -93.3326 -37.3554 -93.3326 520.567 -23.7984 -37.3554 -23.7984 293.668 GPRESSURE: 42630500 120.608 -122.146 -39.0297 -37.0136 451.427 51.9747 116.543 38.5039 455.685 PRESSAVG: 42630500 -11.141 18.7634 -22.3004 18.7634 21.1135 27.0576 -22.3004 27.0576 -6.04814 GPRESSAVG: 42630500 -11.8997 20.9844 -21.3424 20.5631 20.7375 26.8604 -21.9343 25.8575 -6.22204 TIMING: 42630500 CPU: 38174.6, 0.00969878/step Wall: 38174.6, 0.00969877/step, 19.8542 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42630500 1883.6364 10440.4415 6864.0387 95.9658 -81504.2955 751.3401 0.0000 0.0000 24374.6158 -37094.2572 309.7558 -61468.8730 -36922.6387 310.5273 319.5155 342.5733 349938.0645 1.3081 0.8719 PRESSURE: 42631000 -383.558 -44.0219 44.4702 -44.0219 -324.474 -314.806 44.4702 -314.806 223.48 GPRESSURE: 42631000 -291.022 -190.006 108.499 -70.6326 -437.675 -316.854 20.8084 -213.285 250.252 PRESSAVG: 42631000 -7.39805 20.1415 -56.285 20.1415 9.09006 2.52252 -56.285 2.52252 9.50789 GPRESSAVG: 42631000 -6.53683 19.9145 -55.1815 19.4386 10.4528 1.56763 -56.5026 0.756884 8.87427 TIMING: 42631000 CPU: 38179.5, 0.00965335/step Wall: 38179.5, 0.00965336/step, 19.7599 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42631000 1914.0380 10449.4250 6876.6786 87.7354 -81502.0157 669.4798 0.0000 0.0000 24319.4906 -37185.1683 309.0553 -61504.6589 -37010.4675 310.2459 -161.5171 -159.4819 351912.4173 3.7333 4.2634 LDB: ============= START OF LOAD BALANCING ============== 38184.6 LDB: ============== END OF LOAD BALANCING =============== 38184.6 LDB: =============== DONE WITH MIGRATION ================ 38184.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38185 LDB: Largest compute 78 load 0.042808 is 13.0% of average load 0.330257 LDB: Average compute 0.012480 is 3.8% of average load 0.330257 LDB: TIME 38185 LOAD: AVG 0.330257 MAX 0.359058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38185 LOAD: AVG 0.330257 MAX 0.359058 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38185 LOAD: AVG 0.330257 MAX 0.349325 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38185 LDB: =============== DONE WITH MIGRATION ================ 38185 Info: useSync: 1 useProxySync: 0 PRESSURE: 42631500 -802.862 156.592 211.879 156.592 87.619 54.5394 211.879 54.5394 185.976 GPRESSURE: 42631500 -700.402 156.584 116.524 230.215 17.4165 -5.28709 254.512 22.3477 164.669 PRESSAVG: 42631500 -51.8913 11.1916 28.6009 11.1916 73.702 15.9969 28.6009 15.9969 -14.9053 GPRESSAVG: 42631500 -52.274 10.2988 28.3634 13.8585 71.6586 14.5398 31.0887 18.862 -15.363 TIMING: 42631500 CPU: 38184.3, 0.00972208/step Wall: 38184.3, 0.00972208/step, 19.8992 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42631500 1918.6010 10480.3775 6908.0765 85.8661 -81470.7337 508.5852 0.0000 0.0000 24425.5215 -37143.7061 310.4027 -61569.2275 -36965.5759 309.6964 -176.4223 -172.7722 349683.7880 2.3018 1.3406 PRESSURE: 42632000 -179.33 152.796 154.734 152.796 -603.376 -67.5879 154.734 -67.5879 587.066 GPRESSURE: 42632000 -160.648 32.4153 165.551 98.3867 -432.445 -171.8 183.559 -299.136 469.098 PRESSAVG: 42632000 -26.2071 -9.23106 41.9496 -9.23106 -8.47952 43.027 41.9496 43.027 -12.5256 GPRESSAVG: 42632000 -26.2117 -9.52925 41.1371 -11.2264 -9.31149 44.3035 41.9434 43.0037 -13.5632 TIMING: 42632000 CPU: 38189.2, 0.0096783/step Wall: 38189.2, 0.0096783/step, 19.8082 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42632000 1932.1917 10492.5944 6993.8024 86.8355 -81655.6644 593.9708 0.0000 0.0000 24370.9612 -37185.3084 309.7093 -61556.2697 -37011.1255 309.4333 -65.2133 -41.3316 348362.0297 -15.7374 -16.3621 PRESSURE: 42632500 -332.61 -18.936 418.147 -18.936 -438.367 414.691 418.147 414.691 266.52 GPRESSURE: 42632500 -298.733 135.674 326.784 -67.5821 -384.482 426.257 440.339 365.821 233.649 PRESSAVG: 42632500 -27.6914 -21.6838 -9.26113 -21.6838 -27.2033 8.34259 -9.26113 8.34259 -10.0948 GPRESSAVG: 42632500 -27.9716 -22.7905 -6.83544 -21.0302 -25.2763 9.52128 -7.53339 7.61288 -10.0187 TIMING: 42632500 CPU: 38194, 0.00962125/step Wall: 38194, 0.00962125/step, 19.6901 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42632500 1906.2824 10508.6727 6902.2309 100.8066 -81197.8385 424.4384 0.0000 0.0000 24386.3251 -36969.0824 309.9046 -61355.4075 -36798.0093 310.6932 -168.1523 -149.8552 350479.8819 -21.6631 -21.0889 LDB: ============= START OF LOAD BALANCING ============== 38200 LDB: ============== END OF LOAD BALANCING =============== 38200 LDB: =============== DONE WITH MIGRATION ================ 38200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38200.4 LDB: Largest compute 2559 load 0.043329 is 13.1% of average load 0.329957 LDB: Average compute 0.012475 is 3.8% of average load 0.329957 LDB: TIME 38200.4 LOAD: AVG 0.329957 MAX 0.359379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38200.4 LOAD: AVG 0.329957 MAX 0.359379 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38200.4 LOAD: AVG 0.329957 MAX 0.349033 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38200.4 LDB: =============== DONE WITH MIGRATION ================ 38200.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42633000 -343.93 17.133 337.236 17.133 75.7018 -285.448 337.236 -285.448 174.118 GPRESSURE: 42633000 -148.663 120.567 474.05 84.7744 24.6431 -323.484 239.45 -207.83 162.546 PRESSAVG: 42633000 -8.53734 84.9394 31.3068 84.9394 60.943 -22.2111 31.3068 -22.2111 -4.15745 GPRESSAVG: 42633000 -8.6637 85.7761 32.0938 85.795 60.2626 -21.4496 31.5704 -20.0893 -3.42739 TIMING: 42633000 CPU: 38198.8, 0.00963197/step Wall: 38198.8, 0.00963197/step, 19.7108 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42633000 1946.7967 10409.9370 6889.4355 85.5259 -81650.8834 729.3524 0.0000 0.0000 24366.6808 -37223.1551 309.6550 -61589.8359 -37044.3437 311.0961 -31.3701 12.8423 349460.0990 16.0827 16.0572 PRESSURE: 42633500 -475.67 -297.469 342.046 -297.469 50.3904 -82.0522 342.046 -82.0522 -65.8518 GPRESSURE: 42633500 -386.259 -260.963 333.776 -400.571 135.27 98.2202 270.473 -117.254 -123.546 PRESSAVG: 42633500 8.84497 57.3201 49.9466 57.3201 -40.7943 46.8484 49.9466 46.8484 22.3358 GPRESSAVG: 42633500 8.85892 58.0966 50.9807 57.6835 -41.2434 47.1443 48.0783 47.3101 22.0475 TIMING: 42633500 CPU: 38203.6, 0.00957954/step Wall: 38203.6, 0.00957954/step, 19.6021 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42633500 1874.3143 10457.2842 6928.0093 89.9733 -81388.4760 488.4349 0.0000 0.0000 24506.6457 -37043.8144 311.4336 -61550.4600 -36864.9709 310.7497 -163.7104 -124.8450 348478.7146 -3.2045 -3.4457 PRESSURE: 42634000 -865.169 -66.5764 45.9437 -66.5764 -248.65 195.242 45.9437 195.242 -341.544 GPRESSURE: 42634000 -584.237 71.9148 53.4709 -39.5031 -325.86 47.4891 168.899 90.9767 -456.503 PRESSAVG: 42634000 -32.4645 78.3189 20.2103 78.3189 -2.56613 -3.51235 20.2103 -3.51235 -31.6382 GPRESSAVG: 42634000 -33.4178 77.5563 21.3249 80.0269 -3.386 -4.50977 19.5114 -2.70642 -31.3602 TIMING: 42634000 CPU: 38208.4, 0.0096101/step Wall: 38208.4, 0.0096101/step, 19.6633 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42634000 1949.1353 10461.6012 6934.6378 86.8684 -81430.2912 546.3261 0.0000 0.0000 24380.3648 -37071.3577 309.8288 -61451.7224 -36901.6113 310.4282 -485.1211 -455.5334 350205.9379 -22.2230 -22.7213 PRESSURE: 42634500 -124.743 -203.575 236.445 -203.575 144.94 319.762 236.445 319.762 -167.805 GPRESSURE: 42634500 -101.721 28.3461 91.0727 -100.735 40.8543 101.799 168.582 522.319 -11.1394 PRESSAVG: 42634500 34.1412 -25.0974 -21.3813 -25.0974 -23.0589 -40.697 -21.3813 -40.697 -3.74317 GPRESSAVG: 42634500 34.1175 -24.7983 -22.7778 -24.1876 -22.5177 -38.4459 -20.8309 -41.279 -3.98783 TIMING: 42634500 CPU: 38213.2, 0.00970992/step Wall: 38213.2, 0.00970992/step, 19.8662 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42634500 1907.0063 10322.6303 6871.2052 102.7302 -81225.3087 501.9271 0.0000 0.0000 24668.9407 -36850.8689 313.4961 -61519.8096 -36670.9194 311.0136 -49.2026 -24.0021 348930.4715 2.4464 2.5373 LDB: ============= START OF LOAD BALANCING ============== 38215.4 LDB: ============== END OF LOAD BALANCING =============== 38215.4 LDB: =============== DONE WITH MIGRATION ================ 38215.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38215.8 LDB: Largest compute 2463 load 0.043578 is 13.2% of average load 0.329927 LDB: Average compute 0.012515 is 3.8% of average load 0.329927 LDB: TIME 38215.8 LOAD: AVG 0.329927 MAX 0.354923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38215.8 LOAD: AVG 0.329927 MAX 0.354923 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38215.8 LOAD: AVG 0.329927 MAX 0.347761 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38215.8 LDB: =============== DONE WITH MIGRATION ================ 38215.8 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 PRESSURE: 42635000 371.585 -65.4307 47.2784 -65.4307 444.608 270.765 47.2784 270.765 -62.5163 GPRESSURE: 42635000 368.306 -125.774 -205.972 -42.7425 430.909 330.2 121.153 238.81 15.0744 PRESSAVG: 42635000 30.7616 0.174507 -7.86046 0.174507 -92.3622 -40.0587 -7.86046 -40.0587 8.84915 GPRESSAVG: 42635000 31.218 0.760288 -8.26528 0.0036733 -94.4644 -39.2429 -7.74555 -40.2828 9.79596 TIMING: 42635000 CPU: 38218, 0.00960689/step Wall: 38218, 0.00960689/step, 19.6541 hours remaining, 3932.921875 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: 42635000 1889.5492 10546.7266 6934.1827 104.9318 -81511.3979 621.8653 0.0000 0.0000 24354.9425 -37059.1998 309.5058 -61414.1422 -36889.2720 310.9217 251.2255 271.4298 348433.6068 -17.5838 -17.8168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42635000 WRITING VELOCITIES TO RESTART FILE AT STEP 42635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42635500 -346.612 -4.63068 31.4499 -4.63068 52.5635 234.759 31.4499 234.759 644.591 GPRESSURE: 42635500 -300.637 35.9404 96.0319 -9.93301 148.298 211.466 175.823 2.62968 609.755 PRESSAVG: 42635500 -25.2159 13.6498 -44.6747 13.6498 -12.1118 23.6193 -44.6747 23.6193 -1.96477 GPRESSAVG: 42635500 -24.1704 14.3208 -44.3907 13.2645 -13.3776 21.4462 -45.2185 22.5893 -3.76835 TIMING: 42635500 CPU: 38222.8, 0.00956752/step Wall: 38222.8, 0.00956752/step, 19.5722 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42635500 1882.1268 10416.8224 6866.9075 88.4546 -81561.3310 647.5999 0.0000 0.0000 24398.8140 -37260.6057 310.0633 -61659.4197 -37090.3689 309.9700 116.8478 152.4721 350201.8082 -13.0975 -13.7721 PRESSURE: 42636000 -178.858 311.567 97.2231 311.567 -157.577 -59.0613 97.2231 -59.0613 132.573 GPRESSURE: 42636000 20.8407 259.859 99.7899 353.704 -279.016 -244.656 84.287 -68.432 131.921 PRESSAVG: 42636000 -16.0895 20.984 8.76004 20.984 13.2525 -29.7095 8.76004 -29.7095 1.58601 GPRESSAVG: 42636000 -14.3221 20.6689 8.39858 21.7665 13.9567 -29.7775 8.70403 -31.653 0.406713 TIMING: 42636000 CPU: 38227.6, 0.00956605/step Wall: 38227.6, 0.00956605/step, 19.5679 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42636000 1862.5893 10488.7234 6875.1332 90.0601 -81514.5575 575.4237 0.0000 0.0000 24495.3547 -37127.2732 311.2902 -61622.6279 -36951.9598 309.9125 -67.9537 -42.0850 348885.3760 -0.4170 0.0137 LDB: ============= START OF LOAD BALANCING ============== 38230.8 LDB: ============== END OF LOAD BALANCING =============== 38230.8 LDB: =============== DONE WITH MIGRATION ================ 38230.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38231.1 LDB: Largest compute 2463 load 0.042512 is 12.8% of average load 0.331852 LDB: Average compute 0.012502 is 3.8% of average load 0.331852 LDB: TIME 38231.1 LOAD: AVG 0.331852 MAX 0.36217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38231.1 LOAD: AVG 0.331852 MAX 0.36217 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38231.2 LOAD: AVG 0.331852 MAX 0.351196 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38231.2 LDB: =============== DONE WITH MIGRATION ================ 38231.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42636500 -478.709 558.724 -8.87457 558.724 116.647 -174.011 -8.87457 -174.011 -374.464 GPRESSURE: 42636500 -368.491 500.237 -19.658 458.678 -49.3166 -298.465 95.558 -143.328 -287.363 PRESSAVG: 42636500 -2.04633 60.6476 -15.6221 60.6476 -57.2068 -44.1913 -15.6221 -44.1913 -1.94601 GPRESSAVG: 42636500 -2.86691 60.9201 -16.9915 61.3277 -58.1188 -44.4915 -14.6906 -43.6557 -0.833112 TIMING: 42636500 CPU: 38232.4, 0.00957521/step Wall: 38232.4, 0.00957521/step, 19.5853 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42636500 1904.0560 10408.8700 6909.3701 91.3979 -81213.7930 387.1491 0.0000 0.0000 24355.1175 -37157.8325 309.5080 -61512.9500 -36980.1601 309.8902 -245.5087 -235.0569 349394.2560 -20.3997 -20.6063 PRESSURE: 42637000 0.981968 106.872 113.028 106.872 -341.111 -204.994 113.028 -204.994 -616.863 GPRESSURE: 42637000 29.2958 104.494 0.413111 199.235 -397.647 -97.4111 46.9815 -151.685 -497.906 PRESSAVG: 42637000 5.25976 -10.6223 32.7104 -10.6223 -48.086 -74.9246 32.7104 -74.9246 -2.23432 GPRESSAVG: 42637000 4.7951 -9.87332 32.8518 -12.175 -47.446 -75.7235 31.301 -73.5975 -1.49023 TIMING: 42637000 CPU: 38237.2, 0.00951857/step Wall: 38237.2, 0.00951857/step, 19.4681 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42637000 1907.9813 10321.7403 6914.6542 99.4526 -81173.6386 369.3565 0.0000 0.0000 24186.1292 -37374.3244 307.3605 -61560.4537 -37190.7611 308.3147 -318.9975 -288.7522 350499.5423 -15.0202 -14.7137 PRESSURE: 42637500 -55.1781 171.129 -153.95 171.129 171.46 -85.9831 -153.95 -85.9831 394.51 GPRESSURE: 42637500 2.34207 -38.39 -246.338 181.572 69.6723 -201.069 28.2166 35.0417 480.12 PRESSAVG: 42637500 -11.906 33.7303 -43.5932 33.7303 27.1701 -39.2218 -43.5932 -39.2218 -0.821954 GPRESSAVG: 42637500 -12.5882 32.5191 -43.0153 33.6703 28.1264 -40.659 -43.4111 -41.7697 -2.20836 TIMING: 42637500 CPU: 38241.9, 0.00950798/step Wall: 38241.9, 0.00950798/step, 19.4451 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42637500 1850.8091 10351.9678 6892.7862 80.5242 -81284.6702 511.0716 0.0000 0.0000 24475.5882 -37121.9230 311.0390 -61597.5112 -36935.8468 308.2087 170.2640 184.0446 349028.6331 4.8140 4.4433 LDB: ============= START OF LOAD BALANCING ============== 38246 LDB: ============== END OF LOAD BALANCING =============== 38246 LDB: =============== DONE WITH MIGRATION ================ 38246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38246.4 LDB: Largest compute 2463 load 0.045025 is 13.6% of average load 0.330296 LDB: Average compute 0.012486 is 3.8% of average load 0.330296 LDB: TIME 38246.4 LOAD: AVG 0.330296 MAX 0.366264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38246.4 LOAD: AVG 0.330296 MAX 0.366264 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38246.4 LOAD: AVG 0.330296 MAX 0.34969 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38246.4 LDB: =============== DONE WITH MIGRATION ================ 38246.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42638000 334.323 -260.287 -221.06 -260.287 -206.076 169.888 -221.06 169.888 226.613 GPRESSURE: 42638000 354.5 -171.713 -314.184 -174.849 -235.193 -18.5276 -272.52 -50.1411 293.44 PRESSAVG: 42638000 10.1761 4.64551 -6.96424 4.64551 -7.45896 17.6206 -6.96424 17.6206 -5.22874 GPRESSAVG: 42638000 10.3072 3.47989 -9.1761 2.43119 -6.62666 15.5997 -6.5423 16.4423 -6.01545 TIMING: 42638000 CPU: 38246.7, 0.00957666/step Wall: 38246.7, 0.00957667/step, 19.5843 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42638000 1845.7535 10398.0578 6848.8504 86.0716 -81261.1180 511.7548 0.0000 0.0000 24645.2550 -36925.3749 313.1951 -61570.6299 -36738.2002 310.6895 118.2866 137.5820 350414.7935 -0.8372 -0.7783 PRESSURE: 42638500 58.3226 115.798 -126.412 115.798 193.692 -45.8666 -126.412 -45.8666 -41.2415 GPRESSURE: 42638500 78.3784 146.107 -122.144 71.2976 243.562 -56.677 -214.887 96.1738 20.7191 PRESSAVG: 42638500 15.3431 13.0036 -22.2817 13.0036 23.1046 48.2425 -22.2817 48.2425 -9.85785 GPRESSAVG: 42638500 15.5927 13.253 -21.8079 12.9075 23.2382 48.7389 -18.8726 48.6131 -11.3335 TIMING: 42638500 CPU: 38251.5, 0.00957338/step Wall: 38251.5, 0.00957338/step, 19.5762 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42638500 1929.7728 10427.4971 6909.8000 85.7642 -81589.2152 820.7520 0.0000 0.0000 24345.0756 -37070.5535 309.3804 -61415.6291 -36881.9640 311.1098 70.2576 114.2200 349251.4323 9.5300 9.1658 PRESSURE: 42639000 -143.679 -388.662 282.816 -388.662 -619.776 297.92 282.816 297.92 -45.4769 GPRESSURE: 42639000 -40.3091 -310.788 417.411 -367.155 -593.734 289.45 75.8574 440.63 -109.383 PRESSAVG: 42639000 11.3683 32.2598 -23.8471 32.2598 7.06121 32.8574 -23.8471 32.8574 8.54518 GPRESSAVG: 42639000 12.0576 31.7081 -24.3315 34.0275 6.52808 33.4926 -23.0518 34.3688 8.91038 TIMING: 42639000 CPU: 38256.3, 0.00961504/step Wall: 38256.3, 0.00961503/step, 19.6601 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42639000 1896.6860 10425.8837 6924.9125 72.8433 -81230.0242 401.4069 0.0000 0.0000 24312.3253 -37195.9665 308.9642 -61508.2918 -37022.1614 310.7920 -269.6442 -247.8087 348992.1187 8.9915 9.1654 LDB: ============= START OF LOAD BALANCING ============== 38261.4 LDB: ============== END OF LOAD BALANCING =============== 38261.4 LDB: =============== DONE WITH MIGRATION ================ 38261.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38261.8 LDB: Largest compute 77 load 0.044645 is 13.5% of average load 0.331107 LDB: Average compute 0.012485 is 3.8% of average load 0.331107 LDB: TIME 38261.8 LOAD: AVG 0.331107 MAX 0.357322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38261.8 LOAD: AVG 0.331107 MAX 0.357322 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38261.8 LOAD: AVG 0.331107 MAX 0.350659 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38261.8 LDB: =============== DONE WITH MIGRATION ================ 38261.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42639500 -48.9693 129.757 -32.5729 129.757 -335.514 182.185 -32.5729 182.185 -110.613 GPRESSURE: 42639500 -12.9846 186.888 18.2846 179.751 -254.202 149.891 -38.8607 181.309 -122.058 PRESSAVG: 42639500 -34.7316 29.0267 -7.61202 29.0267 37.2944 -1.76373 -7.61202 -1.76373 3.66877 GPRESSAVG: 42639500 -36.2004 27.9104 -8.5518 28.9927 37.6451 0.0742003 -7.308 -4.33074 5.53857 TIMING: 42639500 CPU: 38261.1, 0.00965022/step Wall: 38261.1, 0.00965022/step, 19.7307 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42639500 1940.8060 10419.9762 6976.0318 95.4035 -81695.1810 690.4243 0.0000 0.0000 24104.0271 -37468.5122 306.3171 -61572.5394 -37301.9390 310.4085 -165.0321 -129.7480 350297.3719 2.0772 2.3277 PRESSURE: 42640000 24.5423 -6.18646 242.616 -6.18646 -108.229 -35.3072 242.616 -35.3072 -248.285 GPRESSURE: 42640000 297.551 -93.9112 232.353 -29.7028 -255.209 -100.031 52.0156 -233.46 -336.634 PRESSAVG: 42640000 73.6845 31.0658 5.06063 31.0658 -73.5095 -38.9615 5.06063 -38.9615 46.9423 GPRESSAVG: 42640000 73.9377 33.1694 6.75764 29.6633 -74.4175 -38.4911 2.39307 -38.551 46.5251 TIMING: 42640000 CPU: 38265.9, 0.00958142/step Wall: 38265.9, 0.00958142/step, 19.5887 hours remaining, 3932.921875 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: 42640000 1875.4425 10488.5479 6942.1049 103.5164 -81532.4455 545.5572 0.0000 0.0000 24511.6564 -37065.6201 311.4973 -61577.2765 -36890.8259 309.5380 -110.6572 -98.0974 348317.6577 15.7057 15.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42640000 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: 42640500 -246.289 572.905 444.631 572.905 -517.018 41.5492 444.631 41.5492 69.2766 GPRESSURE: 42640500 -146.446 326.331 386.977 570.954 -460.165 61.7953 372.388 -97.2227 -36.3711 PRESSAVG: 42640500 35.7732 52.7265 17.9423 52.7265 -59.0826 2.51941 17.9423 2.51941 -8.48 GPRESSAVG: 42640500 34.4943 52.8206 17.3539 52.7836 -58.3384 1.84944 18.0665 2.39305 -8.2519 TIMING: 42640500 CPU: 38270.7, 0.00954858/step Wall: 38270.7, 0.00954858/step, 19.5202 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42640500 1932.2627 10367.5390 6889.6425 93.6659 -81040.7933 261.8738 0.0000 0.0000 24188.0811 -37307.7284 307.3853 -61495.8094 -37131.3074 310.9346 -231.3436 -214.3271 349706.1024 -10.5965 -10.6987 LDB: ============= START OF LOAD BALANCING ============== 38276.7 LDB: ============== END OF LOAD BALANCING =============== 38276.7 LDB: =============== DONE WITH MIGRATION ================ 38276.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38277.1 LDB: Largest compute 2464 load 0.041607 is 12.5% of average load 0.331602 LDB: Average compute 0.012511 is 3.8% of average load 0.331602 LDB: TIME 38277.1 LOAD: AVG 0.331602 MAX 0.353075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38277.1 LOAD: AVG 0.331602 MAX 0.353075 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38277.1 LOAD: AVG 0.331602 MAX 0.35088 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38277.1 LDB: =============== DONE WITH MIGRATION ================ 38277.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42641000 -323.179 -26.7246 -318.82 -26.7246 -550.268 -81.6573 -318.82 -81.6573 -22.8964 GPRESSURE: 42641000 -129.568 -171.699 -297.94 76.8226 -471.908 114.409 -257.577 -81.4718 -193.51 PRESSAVG: 42641000 -17.3265 67.8472 -18.8907 67.8472 -38.5256 35.6449 -18.8907 35.6449 -14.61 GPRESSAVG: 42641000 -16.5944 67.9379 -19.1152 65.0736 -37.7711 37.5766 -18.9591 33.4139 -15.3295 TIMING: 42641000 CPU: 38275.5, 0.00964955/step Wall: 38275.5, 0.00964955/step, 19.7253 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42641000 1877.0220 10488.7771 6940.5271 86.2262 -81430.5750 394.5128 0.0000 0.0000 24370.0620 -37273.4477 309.6979 -61643.5098 -37093.7092 309.5353 -298.7811 -264.9954 349263.3427 -23.4874 -23.2317 PRESSURE: 42641500 24.328 70.5961 289.154 70.5961 -462.952 -18.5283 289.154 -18.5283 -483.42 GPRESSURE: 42641500 135.57 166.882 135.727 -30.4147 -506.14 -50.5948 123.972 36.2026 -458.54 PRESSAVG: 42641500 8.85432 107.292 3.62445 107.292 -10.0527 0.330906 3.62445 0.330906 12.1623 GPRESSAVG: 42641500 9.30012 109.255 2.22125 106.061 -11.4904 0.585091 5.98273 3.12308 14.1811 TIMING: 42641500 CPU: 38280.3, 0.00963146/step Wall: 38280.3, 0.00963146/step, 19.687 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42641500 1940.1320 10447.7852 6951.8532 97.2046 -81245.3406 424.5749 0.0000 0.0000 24369.0793 -37014.7114 309.6854 -61383.7907 -36834.8718 310.4224 -307.3482 -276.3703 350078.1116 3.6546 3.9969 PRESSURE: 42642000 460.09 66.4122 141.559 66.4122 -16.8995 577.235 141.559 577.235 179.868 GPRESSURE: 42642000 427.699 149.238 268.334 36.9508 33.4155 523.056 27.9216 590.201 214.16 PRESSAVG: 42642000 59.1574 36.8521 35.089 36.8521 -45.2929 57.1184 35.089 57.1184 11.9169 GPRESSAVG: 42642000 57.7925 34.9579 36.5188 37.9168 -45.2737 55.8563 34.6069 55.3576 10.5784 TIMING: 42642000 CPU: 38285.2, 0.00966232/step Wall: 38285.2, 0.00966232/step, 19.7487 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42642000 1846.4589 10481.7527 6873.0456 99.1299 -81779.3886 740.9007 0.0000 0.0000 24568.8963 -37169.2044 312.2247 -61738.1008 -36982.8369 310.0280 207.6862 225.0914 348742.0670 8.5938 7.6990 PRESSURE: 42642500 -221.178 236.84 -101.142 236.84 -43.3906 123.523 -101.142 123.523 -80.1948 GPRESSURE: 42642500 -269.919 172.68 -271.084 264.56 38.7545 229.843 -105.255 159.707 -90.4566 PRESSAVG: 42642500 -17.1776 -0.369679 34.633 -0.369679 -22.1316 28.5882 34.633 28.5882 17.8113 GPRESSAVG: 42642500 -18.2801 1.55139 32.6804 -0.743651 -20.751 30.3523 34.507 28.4663 18.1104 TIMING: 42642500 CPU: 38290, 0.00970532/step Wall: 38290, 0.00970532/step, 19.8352 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42642500 1892.4007 10446.0337 6896.7099 85.7262 -81537.1614 559.3153 0.0000 0.0000 24480.7859 -37176.1896 311.1050 -61656.9754 -36993.2281 310.0631 -114.9212 -107.2070 349007.0920 -7.1660 -6.9736 LDB: ============= START OF LOAD BALANCING ============== 38292.2 LDB: ============== END OF LOAD BALANCING =============== 38292.2 LDB: =============== DONE WITH MIGRATION ================ 38292.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38292.6 LDB: Largest compute 2464 load 0.045111 is 13.6% of average load 0.330804 LDB: Average compute 0.012487 is 3.8% of average load 0.330804 LDB: TIME 38292.6 LOAD: AVG 0.330804 MAX 0.353591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38292.6 LOAD: AVG 0.330804 MAX 0.353591 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38292.6 LOAD: AVG 0.330804 MAX 0.350488 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38292.6 LDB: =============== DONE WITH MIGRATION ================ 38292.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42643000 -193.12 136.797 320.639 136.797 378.319 -38.2478 320.639 -38.2478 -469.565 GPRESSURE: 42643000 -201.584 54.7893 475.947 89.9089 370.327 102.855 388.98 -36.9162 -410.247 PRESSAVG: 42643000 25.1261 34.6462 -12.5087 34.6462 5.50271 49.7833 -12.5087 49.7833 -4.35462 GPRESSAVG: 42643000 24.2233 34.0094 -13.9247 33.6542 5.19611 49.5356 -12.1809 49.5463 -3.47916 TIMING: 42643000 CPU: 38294.8, 0.00964439/step Wall: 38294.8, 0.0096444/step, 19.7094 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42643000 1943.4926 10337.7189 6901.6892 99.3998 -81470.6626 606.7497 0.0000 0.0000 24191.6783 -37389.9341 307.4310 -61581.6124 -37212.9316 309.5782 -94.7889 -80.5015 350802.1407 8.7581 8.6467 PRESSURE: 42643500 204.178 -90.5291 -49.2706 -90.5291 236.102 189.222 -49.2706 189.222 42.2222 GPRESSURE: 42643500 323.976 -25.8795 104.15 160.304 265.242 234.915 -72.6796 303.746 -81.6306 PRESSAVG: 42643500 -6.87617 35.7954 -3.42621 35.7954 35.966 23.7859 -3.42621 23.7859 -9.15989 GPRESSAVG: 42643500 -6.07539 35.7914 -2.15379 36.1885 36.366 22.273 -2.2427 21.3358 -8.39974 TIMING: 42643500 CPU: 38299.6, 0.00960655/step Wall: 38299.6, 0.00960655/step, 19.6307 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42643500 1874.2823 10402.3106 6874.8517 80.0868 -81840.2453 700.3726 0.0000 0.0000 24584.7852 -37323.5561 312.4266 -61908.3413 -37139.8210 309.6029 160.8342 169.1958 347967.8923 6.6433 7.2970 PRESSURE: 42644000 385.645 86.312 473.916 86.312 -288.106 13.2968 473.916 13.2968 229.019 GPRESSURE: 42644000 295.042 243.805 490.595 75.5954 -122.73 60.2349 441.008 86.6883 166.549 PRESSAVG: 42644000 46.5783 63.3832 -29.0853 63.3832 -32.2521 20.9842 -29.0853 20.9842 -9.94467 GPRESSAVG: 42644000 45.9417 63.5592 -29.4233 65.3792 -31.7592 22.5509 -31.2349 19.583 -10.6271 TIMING: 42644000 CPU: 38304.5, 0.00964369/step Wall: 38304.5, 0.00964369/step, 19.7053 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42644000 1905.8291 10418.7216 6915.3373 97.2342 -81316.2007 420.0920 0.0000 0.0000 24273.1185 -37285.8680 308.4659 -61558.9866 -37115.8360 309.9757 108.8525 112.9536 349805.4659 1.4605 1.1851 LDB: ============= START OF LOAD BALANCING ============== 38307.6 LDB: ============== END OF LOAD BALANCING =============== 38307.6 LDB: =============== DONE WITH MIGRATION ================ 38307.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38308 LDB: Largest compute 2463 load 0.042214 is 12.8% of average load 0.330914 LDB: Average compute 0.012501 is 3.8% of average load 0.330914 LDB: TIME 38308 LOAD: AVG 0.330914 MAX 0.358437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38308 LOAD: AVG 0.330914 MAX 0.358437 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38308 LOAD: AVG 0.330914 MAX 0.350253 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38308 LDB: =============== DONE WITH MIGRATION ================ 38308 Info: useSync: 1 useProxySync: 0 PRESSURE: 42644500 242.663 7.7643 27.7424 7.7643 4.2596 -131.733 27.7424 -131.733 129.711 GPRESSURE: 42644500 218.451 -72.4775 -46.8315 189.512 50.4051 -310.433 -2.76901 -258.446 156.833 PRESSAVG: 42644500 -47.3465 12.2004 40.7432 12.2004 0.0514194 -21.874 40.7432 -21.874 17.6311 GPRESSAVG: 42644500 -47.7938 11.5556 42.3217 12.2073 0.347639 -23.3814 41.3841 -21.2325 16.2974 TIMING: 42644500 CPU: 38309.3, 0.00968472/step Wall: 38309.3, 0.00968472/step, 19.7878 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42644500 1915.7341 10416.0968 6872.5103 85.7148 -81672.8327 719.5313 0.0000 0.0000 24321.2940 -37341.9514 309.0782 -61663.2454 -37168.9700 310.7548 125.5447 141.8964 349189.5682 -9.8880 -10.3829 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 211.364 -203.46 164.091 -203.46 -15.5534 -245.625 164.091 -245.625 138.981 GPRESSURE: 42645000 202.785 -202.348 79.1354 -194.712 32.9896 -127.959 -27.3502 -308.72 170.843 PRESSAVG: 42645000 10.0971 40.4736 36.0857 40.4736 -49.2514 6.33861 36.0857 6.33861 -0.0381365 GPRESSAVG: 42645000 8.88632 43.8189 36.1298 40.7108 -48.7947 7.59148 36.7912 3.89655 -0.657511 TIMING: 42645000 CPU: 38314.1, 0.00966996/step Wall: 38314.1, 0.00966996/step, 19.7563 hours remaining, 3932.921875 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: 42645000 1921.6394 10453.8312 6869.7206 96.2671 -81896.9054 683.8906 0.0000 0.0000 24640.1124 -37231.4441 313.1298 -61871.5565 -37049.3171 310.1927 111.5973 135.5391 348126.5784 -13.0641 -13.5220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42645000 PRESSURE: 42645500 184.01 146.479 103.968 146.479 67.0123 0.392235 103.968 0.392235 343.642 GPRESSURE: 42645500 38.3263 65.758 82.8032 29.9481 169.422 60.9533 112.655 49.8509 481.484 PRESSAVG: 42645500 -14.4989 50.5009 -10.8734 50.5009 -13.646 -13.1479 -10.8734 -13.1479 -14.616 GPRESSAVG: 42645500 -15.2089 48.893 -12.2048 50.7722 -14.3347 -13.9458 -10.0752 -12.4299 -14.3125 TIMING: 42645500 CPU: 38319, 0.00973979/step Wall: 38319, 0.00973979/step, 19.8976 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42645500 1861.9308 10401.8439 6897.4554 92.4934 -81348.3046 390.3721 0.0000 0.0000 24374.6276 -37329.5813 309.7559 -61704.2089 -37153.8804 309.2414 198.2213 229.7440 348995.1594 -14.2537 -14.6187 LDB: ============= START OF LOAD BALANCING ============== 38323.1 LDB: ============== END OF LOAD BALANCING =============== 38323.1 LDB: =============== DONE WITH MIGRATION ================ 38323.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38323.5 LDB: Largest compute 2463 load 0.043382 is 13.1% of average load 0.330934 LDB: Average compute 0.012496 is 3.8% of average load 0.330934 LDB: TIME 38323.5 LOAD: AVG 0.330934 MAX 0.360211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38323.5 LOAD: AVG 0.330934 MAX 0.360211 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38323.5 LOAD: AVG 0.330934 MAX 0.349488 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38323.5 LDB: =============== DONE WITH MIGRATION ================ 38323.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42646000 199.169 106.763 240.202 106.763 -658.238 99.8272 240.202 99.8272 -191.123 GPRESSURE: 42646000 98.2885 -41.969 175.865 276.234 -456.03 149.981 382.032 -88.691 -257.485 PRESSAVG: 42646000 -4.22665 71.1086 -19.0031 71.1086 -32.759 3.86221 -19.0031 3.86221 13.1088 GPRESSAVG: 42646000 -4.43793 72.4701 -18.5784 70.9845 -33.9185 3.4994 -20.7877 1.85776 13.4654 TIMING: 42646000 CPU: 38323.9, 0.00969913/step Wall: 38323.9, 0.00969913/step, 19.8132 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42646000 1984.0074 10449.5075 6856.4942 87.6729 -81290.0660 486.0530 0.0000 0.0000 24566.3848 -36859.9463 312.1928 -61426.3311 -36693.8918 310.8702 -216.7308 -205.0756 348924.9244 -7.9589 -8.2970 PRESSURE: 42646500 -356.269 105.305 -233.916 105.305 -665.921 228.322 -233.916 228.322 56.161 GPRESSURE: 42646500 -342.035 183.79 -295.078 -48.1743 -565.144 334.664 -64.6293 381.872 15.1823 PRESSAVG: 42646500 -53.4151 81.6502 -81.0508 81.6502 6.1034 42.1199 -81.0508 42.1199 -10.1947 GPRESSAVG: 42646500 -53.0847 80.652 -81.1299 83.6112 6.00077 43.8426 -80.4396 43.7239 -11.6755 TIMING: 42646500 CPU: 38328.7, 0.0096845/step Wall: 38328.7, 0.0096845/step, 19.7819 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42646500 1917.9273 10431.7436 6863.0210 91.8160 -81477.7274 566.4905 0.0000 0.0000 24709.4762 -36897.2528 314.0112 -61606.7290 -36701.4972 311.9933 -322.0098 -297.3322 349248.3061 -19.1688 -19.5865 PRESSURE: 42647000 -12.6882 -34.2862 -311.244 -34.2862 -149.888 41.5598 -311.244 41.5598 225.313 GPRESSURE: 42647000 45.7961 9.74056 -178.38 0.982491 -111.677 -35.8915 -229.411 116.291 244.701 PRESSAVG: 42647000 -23.2413 120.731 -29.9951 120.731 50.5644 -4.50132 -29.9951 -4.50132 18.4348 GPRESSAVG: 42647000 -23.2966 120.814 -28.0954 123.382 50.7925 -4.70859 -30.5838 -4.50925 17.9318 TIMING: 42647000 CPU: 38333.6, 0.00971423/step Wall: 38333.6, 0.00971423/step, 19.8413 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42647000 1930.1697 10380.8363 6848.7718 89.2052 -81689.9875 620.1378 0.0000 0.0000 24332.8369 -37488.0298 309.2249 -61820.8668 -37305.4008 310.2876 20.9120 59.6068 349449.2517 15.2527 15.1426 LDB: ============= START OF LOAD BALANCING ============== 38338.6 LDB: ============== END OF LOAD BALANCING =============== 38338.6 LDB: =============== DONE WITH MIGRATION ================ 38338.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38339 LDB: Largest compute 2464 load 0.045076 is 13.6% of average load 0.330428 LDB: Average compute 0.012470 is 3.8% of average load 0.330428 LDB: TIME 38339 LOAD: AVG 0.330428 MAX 0.353805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38339 LOAD: AVG 0.330428 MAX 0.353805 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38339 LOAD: AVG 0.330428 MAX 0.34954 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38339 LDB: =============== DONE WITH MIGRATION ================ 38339 Info: useSync: 1 useProxySync: 0 PRESSURE: 42647500 352.694 223.281 -201.497 223.281 390.369 -159.117 -201.497 -159.117 162.35 GPRESSURE: 42647500 390.391 203.2 -293.109 138.67 455.165 -153.853 -169.202 13.4372 142.102 PRESSAVG: 42647500 11.5404 174.37 52.2014 174.37 78.1125 -17.2481 52.2014 -17.2481 -37.1451 GPRESSAVG: 42647500 11.2755 177.292 50.1717 172.499 78.5306 -18.9207 51.8882 -17.9783 -35.6894 TIMING: 42647500 CPU: 38338.4, 0.0096219/step Wall: 38338.4, 0.0096219/step, 19.6514 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42647500 1966.8094 10382.6489 6930.2510 89.4779 -81817.4147 807.7313 0.0000 0.0000 24463.4071 -37177.0891 310.8842 -61640.4962 -37001.5311 309.4068 301.8045 329.2191 347881.0003 17.5026 18.0389 PRESSURE: 42648000 320.245 283.685 -185.739 283.685 -87.6037 329.283 -185.739 329.283 245.666 GPRESSURE: 42648000 225.317 43.0987 -116.925 270.55 9.50817 234.684 -109.879 94.3342 327.493 PRESSAVG: 42648000 36.2752 -9.02734 43.8873 -9.02734 -8.86236 2.73442 43.8873 2.73442 -4.71046 GPRESSAVG: 42648000 36.3841 -11.81 45.1826 -6.67314 -10.1376 3.09719 42.4565 3.72678 -3.45575 TIMING: 42648000 CPU: 38343.2, 0.00966028/step Wall: 38343.2, 0.00966028/step, 19.7284 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42648000 1902.7472 10440.1014 6890.8115 106.5892 -81328.5827 570.5941 0.0000 0.0000 24431.5280 -36986.2112 310.4790 -61417.7392 -36808.1020 310.8691 159.4360 187.4396 350551.9150 7.5674 7.5969 PRESSURE: 42648500 51.4584 221.187 170.297 221.187 -286.843 -127.897 170.297 -127.897 -302.581 GPRESSURE: 42648500 -43.7499 184.646 150.615 110.874 -178.629 -149.457 244.998 -127.537 -264.575 PRESSAVG: 42648500 8.31901 27.3564 54.2397 27.3564 -59.6545 26.6408 54.2397 26.6408 39.1862 GPRESSAVG: 42648500 8.52399 28.0194 54.1229 26.5236 -58.66 27.6854 51.5237 24.0753 37.388 TIMING: 42648500 CPU: 38348, 0.00963786/step Wall: 38348, 0.00963786/step, 19.6813 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42648500 1922.9976 10440.6873 6914.6126 84.6453 -81723.0906 798.4981 0.0000 0.0000 24411.8475 -37149.8022 310.2289 -61561.6497 -36972.2353 311.1382 -179.3218 -162.3180 350035.2436 -4.0498 -4.2493 LDB: ============= START OF LOAD BALANCING ============== 38354.1 LDB: ============== END OF LOAD BALANCING =============== 38354.1 LDB: =============== DONE WITH MIGRATION ================ 38354.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38354.5 LDB: Largest compute 2464 load 0.042551 is 12.9% of average load 0.329117 LDB: Average compute 0.012463 is 3.8% of average load 0.329117 LDB: TIME 38354.5 LOAD: AVG 0.329117 MAX 0.361394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38354.5 LOAD: AVG 0.329117 MAX 0.361394 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38354.5 LOAD: AVG 0.329117 MAX 0.348366 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38354.5 LDB: =============== DONE WITH MIGRATION ================ 38354.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42649000 153.143 308.523 -157.039 308.523 -253.079 350.69 -157.039 350.69 340.071 GPRESSURE: 42649000 225.812 149.451 -83.4634 395.433 -106.215 289.329 -99.8278 139.371 194.694 PRESSAVG: 42649000 3.01486 43.7925 8.78578 43.7925 -21.8966 -15.106 8.78578 -15.106 0.173342 GPRESSAVG: 42649000 2.6075 42.0466 8.41742 43.9379 -20.6146 -16.975 10.1437 -14.1353 -0.0682537 TIMING: 42649000 CPU: 38352.9, 0.00970959/step Wall: 38352.9, 0.00970959/step, 19.8264 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42649000 1891.9097 10421.6614 6950.2239 92.9340 -81210.4633 480.2783 0.0000 0.0000 24524.8542 -36848.6018 311.6650 -61373.4560 -36665.5257 311.4948 80.0451 104.7633 349292.2930 -6.2361 -6.0251 PRESSURE: 42649500 544.341 197.751 101.102 197.751 332.701 163.281 101.102 163.281 -250.528 GPRESSURE: 42649500 518.213 165.313 139.88 214.836 308.953 143.009 123.551 217.783 -67.7952 PRESSAVG: 42649500 34.3507 20.571 28.2199 20.571 -26.088 76.2991 28.2199 76.2991 21.2376 GPRESSAVG: 42649500 35.5376 19.6172 29.7007 21.2417 -25.7073 75.0611 28.5757 75.0472 20.8619 TIMING: 42649500 CPU: 38357.7, 0.00970286/step Wall: 38357.7, 0.00970286/step, 19.8114 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42649500 1888.8072 10385.9002 6946.2239 101.6784 -81575.9629 757.3179 0.0000 0.0000 24401.7762 -37094.2591 310.1009 -61496.0352 -36913.5049 312.1030 208.8380 253.1237 348623.0689 9.8334 10.2307 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 -307.401 42.2556 39.0303 42.2556 -444.128 99.7076 39.0303 99.7076 -518.569 GPRESSURE: 42650000 -234.522 -40.5526 -0.491176 158.778 -463.472 143.651 23.4326 73.7896 -470.252 PRESSAVG: 42650000 -29.4542 22.1894 64.4368 22.1894 -33.9248 17.3089 64.4368 17.3089 3.97706 GPRESSAVG: 42650000 -30.0556 21.7359 63.8981 22.4341 -33.7113 18.3438 65.0905 15.4932 3.67732 TIMING: 42650000 CPU: 38362.6, 0.00973677/step Wall: 38362.6, 0.00973677/step, 19.8792 hours remaining, 3932.921875 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: 42650000 1885.7745 10512.4727 6893.4361 93.0906 -81368.2257 489.6919 0.0000 0.0000 24097.8997 -37395.8603 306.2392 -61493.7599 -37216.7965 309.5004 -423.3659 -389.4153 350440.6583 -19.8006 -20.0299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42650000 PRESSURE: 42650500 81.3416 413.792 79.232 413.792 -79.3352 -123.344 79.232 -123.344 40.0842 GPRESSURE: 42650500 46.976 482.732 149.019 298.89 -43.3601 -28.5936 168.309 -308.613 52.5722 PRESSAVG: 42650500 -27.8664 96.8399 79.4254 96.8399 -0.356834 -8.17455 79.4254 -8.17455 -31.5099 GPRESSAVG: 42650500 -27.808 97.1737 79.0005 98.5832 -0.291607 -10.3042 77.2767 -4.22956 -34.4391 TIMING: 42650500 CPU: 38367.4, 0.0096825/step Wall: 38367.4, 0.00968249/step, 19.7671 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42650500 1873.4646 10448.0778 6965.9715 96.9246 -81263.0848 455.9510 0.0000 0.0000 24332.4118 -37090.2836 309.2195 -61422.6955 -36916.0645 309.5539 14.0302 18.7294 350052.9429 -19.9110 -20.8462 LDB: ============= START OF LOAD BALANCING ============== 38369.6 LDB: ============== END OF LOAD BALANCING =============== 38369.6 LDB: =============== DONE WITH MIGRATION ================ 38369.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38370 LDB: Largest compute 2464 load 0.040712 is 12.4% of average load 0.328484 LDB: Average compute 0.012427 is 3.8% of average load 0.328484 LDB: TIME 38370 LOAD: AVG 0.328484 MAX 0.365518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38370 LOAD: AVG 0.328484 MAX 0.365518 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38370 LOAD: AVG 0.328484 MAX 0.34788 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38370 LDB: =============== DONE WITH MIGRATION ================ 38370 Info: useSync: 1 useProxySync: 0 PRESSURE: 42651000 641.44 -155.59 265.166 -155.59 449.181 342.396 265.166 342.396 715.998 GPRESSURE: 42651000 596.983 -73.1843 127.665 -78.6627 458.493 233.211 66.3157 330.183 756.243 PRESSAVG: 42651000 25.2601 14.9977 -36.5654 14.9977 -47.1706 -4.05543 -36.5654 -4.05543 -6.38629 GPRESSAVG: 42651000 22.7151 13.5715 -36.2474 15.9869 -47.1767 -2.98147 -36.3896 -4.41443 -6.42824 TIMING: 42651000 CPU: 38372.3, 0.00974321/step Wall: 38372.3, 0.00974321/step, 19.8897 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42651000 1919.7951 10384.1479 6893.0485 95.5026 -81873.4741 910.9415 0.0000 0.0000 24381.4500 -37288.5885 309.8426 -61670.0385 -37105.0713 310.4560 602.2064 603.9064 348336.1893 -9.4323 -10.2966 PRESSURE: 42651500 192.761 95.5812 94.4422 95.5812 122.918 -45.926 94.4422 -45.926 824.904 GPRESSURE: 42651500 188.684 180.225 234.072 306.165 262.652 -117.545 133.697 -121.909 768.764 PRESSAVG: 42651500 -51.5933 -6.612 -0.368645 -6.612 27.1049 -23.2861 -0.368645 -23.2861 -10.1785 GPRESSAVG: 42651500 -51.9236 -6.47707 -0.301477 -7.4622 24.9933 -24.8787 -0.883231 -21.3519 -11.7002 TIMING: 42651500 CPU: 38377.1, 0.00965966/step Wall: 38377.1, 0.00965966/step, 19.7178 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42651500 1920.8297 10401.4991 6893.8076 95.0411 -81462.3373 675.0595 0.0000 0.0000 24433.8520 -37042.2484 310.5086 -61476.1004 -36857.1714 310.3860 380.1943 406.7000 348582.6055 -11.5557 -12.8768 PRESSURE: 42652000 377.227 -193.079 346.391 -193.079 -283.22 323.038 346.391 323.038 13.8807 GPRESSURE: 42652000 367.384 -163.825 238.804 -52.5852 -352.289 214.828 411.701 283.503 146.649 PRESSAVG: 42652000 -42.7772 6.93923 1.75759 6.93923 -16.3084 38.4187 1.75759 38.4187 14.6374 GPRESSAVG: 42652000 -41.9773 5.34309 1.20384 9.21658 -17.5821 38.6815 2.1848 36.5507 14.1676 TIMING: 42652000 CPU: 38381.9, 0.00960255/step Wall: 38381.9, 0.00960255/step, 19.5999 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42652000 1892.4154 10440.0589 6872.7155 94.1155 -81356.6428 406.1900 0.0000 0.0000 24513.7272 -37137.4203 311.5236 -61651.1475 -36954.9206 310.1666 35.9623 53.9143 349278.3979 -14.8160 -15.1306 LDB: ============= START OF LOAD BALANCING ============== 38385.1 LDB: ============== END OF LOAD BALANCING =============== 38385.1 LDB: =============== DONE WITH MIGRATION ================ 38385.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38385.5 LDB: Largest compute 2464 load 0.042660 is 12.9% of average load 0.330896 LDB: Average compute 0.012504 is 3.8% of average load 0.330896 LDB: TIME 38385.5 LOAD: AVG 0.330896 MAX 0.357623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38385.5 LOAD: AVG 0.330896 MAX 0.357623 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38385.5 LOAD: AVG 0.330896 MAX 0.350363 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38385.5 LDB: =============== DONE WITH MIGRATION ================ 38385.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42652500 -379.153 15.9536 49.0897 15.9536 99.4778 66.0673 49.0897 66.0673 -467.074 GPRESSURE: 42652500 -191.778 -224.385 144.121 127.902 -55.893 -21.6458 -18.3898 27.754 -407.495 PRESSAVG: 42652500 -12.5131 47.8856 47.2571 47.8856 -4.71171 -29.8644 47.2571 -29.8644 14.8684 GPRESSAVG: 42652500 -12.5374 48.9526 47.8921 50.3175 -5.84545 -28.7707 47.7748 -30.691 15.8026 TIMING: 42652500 CPU: 38386.8, 0.00966572/step Wall: 38386.8, 0.00966572/step, 19.7275 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42652500 1952.9993 10468.5623 6941.4358 92.6567 -81539.4781 658.8871 0.0000 0.0000 24337.5102 -37087.4268 309.2842 -61424.9371 -36916.1752 310.5503 -248.9166 -218.3886 350238.5771 -0.7855 -0.8601 PRESSURE: 42653000 -574.173 128.415 -131.421 128.415 -525.254 -251.864 -131.421 -251.864 99.5474 GPRESSURE: 42653000 -543.619 192.526 -39.0211 -69.4641 -340.443 -232.588 -78.6454 -273.724 -5.47929 PRESSAVG: 42653000 14.6214 10.4107 33.6761 10.4107 26.8396 -43.8982 33.6761 -43.8982 -12.7968 GPRESSAVG: 42653000 13.4119 11.046 33.3342 8.51196 27.3511 -42.7804 32.4832 -42.2425 -14.1808 TIMING: 42653000 CPU: 38391.6, 0.00965678/step Wall: 38391.6, 0.00965678/step, 19.7079 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42653000 1934.1096 10410.1306 6895.3626 95.7711 -81584.6913 619.3162 0.0000 0.0000 24502.4103 -37127.5909 311.3798 -61630.0012 -36939.7648 310.7574 -333.2931 -296.5138 349787.2700 9.5547 8.8607 PRESSURE: 42653500 548.243 -139.125 -178.001 -139.125 -213.983 -210.266 -178.001 -210.266 310.49 GPRESSURE: 42653500 468.558 -142.392 -13.697 -165.556 -96.6652 -145.791 -153.694 -355.275 383.404 PRESSAVG: 42653500 31.2484 18.4768 61.1995 18.4768 6.18624 63.2222 61.1995 63.2222 -23.0452 GPRESSAVG: 42653500 27.4613 16.9406 59.992 19.1088 7.8054 61.2112 60.7408 63.2839 -20.7533 TIMING: 42653500 CPU: 38396.4, 0.00967899/step Wall: 38396.4, 0.00967899/step, 19.7519 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42653500 1910.8949 10353.4362 6855.0247 96.3455 -81727.1673 696.7299 0.0000 0.0000 24524.8233 -37289.9128 311.6646 -61814.7361 -37103.4993 310.1758 214.9169 251.7656 350057.5376 4.7965 4.8378 LDB: ============= START OF LOAD BALANCING ============== 38400.5 LDB: ============== END OF LOAD BALANCING =============== 38400.5 LDB: =============== DONE WITH MIGRATION ================ 38400.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38400.9 LDB: Largest compute 2553 load 0.040906 is 12.4% of average load 0.330017 LDB: Average compute 0.012490 is 3.8% of average load 0.330017 LDB: TIME 38400.9 LOAD: AVG 0.330017 MAX 0.359431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38400.9 LOAD: AVG 0.330017 MAX 0.359431 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38400.9 LOAD: AVG 0.330017 MAX 0.349244 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38400.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38401 PRESSURE: 42654000 485.302 -77.809 48.614 -77.809 311.879 -103.25 48.614 -103.25 163.495 GPRESSURE: 42654000 624.064 -108.182 -38.7553 -9.57072 257.594 -124.293 164.008 -274.508 122.141 PRESSAVG: 42654000 18.5585 5.74569 35.1645 5.74569 26.3197 32.3546 35.1645 32.3546 1.3006 GPRESSAVG: 42654000 17.9301 5.94353 37.1835 6.45427 26.8691 31.7903 34.609 30.4836 -1.02579 TIMING: 42654000 CPU: 38401.3, 0.00965735/step Wall: 38401.3, 0.00965735/step, 19.7064 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42654000 1886.3647 10555.2355 6897.6197 93.7284 -81638.6794 651.4646 0.0000 0.0000 24485.4529 -37068.8135 311.1643 -61554.2665 -36900.1553 309.3538 320.2254 334.5996 349861.3392 15.3929 14.5911 PRESSURE: 42654500 -361.871 -30.7258 -81.9486 -30.7258 -414.424 272.929 -81.9486 272.929 -117.616 GPRESSURE: 42654500 -420.799 148.787 -110.694 -36.7219 -308.921 148.488 -178.431 367.235 -150.518 PRESSAVG: 42654500 8.67586 41.0079 5.68335 41.0079 -17.012 -25.1941 5.68335 -25.1941 3.72491 GPRESSAVG: 42654500 8.44293 40.0062 2.50478 41.6106 -18.3489 -25.0622 4.89296 -25.1859 3.30143 TIMING: 42654500 CPU: 38406.1, 0.00959047/step Wall: 38406.1, 0.00959047/step, 19.5686 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42654500 1983.0974 10395.2322 6817.1623 95.4818 -81464.1921 633.4889 0.0000 0.0000 24518.3173 -37021.4121 311.5820 -61539.7294 -36839.0361 310.4467 -297.9704 -293.4125 350453.6201 -1.5371 -2.2015 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 -68.7655 -54.8522 -385.509 -54.8522 -43.9549 56.7886 -385.509 56.7886 -252.674 GPRESSURE: 42655000 -64.2443 -165.255 -403.895 -150.723 81.76 134.005 -442.23 84.6228 -319.658 PRESSAVG: 42655000 19.5306 49.8265 -27.3302 49.8265 -32.194 69.5903 -27.3302 69.5903 -38.1007 GPRESSAVG: 42655000 18.1905 50.4017 -27.9562 50.9699 -31.9952 68.0578 -28.5409 69.0716 -38.4306 TIMING: 42655000 CPU: 38410.9, 0.0096268/step Wall: 38410.9, 0.0096268/step, 19.6413 hours remaining, 3932.921875 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: 42655000 1881.8443 10423.5899 6898.6356 88.5986 -81445.7658 610.6112 0.0000 0.0000 24309.1432 -37233.3430 308.9238 -61542.4862 -37051.4262 310.2468 -121.7982 -100.7140 351137.8803 -16.9214 -17.4117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42655000 LDB: ============= START OF LOAD BALANCING ============== 38415.9 LDB: ============== END OF LOAD BALANCING =============== 38415.9 LDB: =============== DONE WITH MIGRATION ================ 38415.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38416.3 LDB: Largest compute 2560 load 0.041074 is 12.4% of average load 0.330616 LDB: Average compute 0.012434 is 3.8% of average load 0.330616 LDB: TIME 38416.3 LOAD: AVG 0.330616 MAX 0.352109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38416.3 LOAD: AVG 0.330616 MAX 0.352109 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38416.3 LOAD: AVG 0.330616 MAX 0.349621 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38416.3 LDB: =============== DONE WITH MIGRATION ================ 38416.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42655500 -853.708 -68.9199 -68.3424 -68.9199 -837.249 18.1607 -68.3424 18.1607 199.717 GPRESSURE: 42655500 -814.216 -32.9913 -293.311 -136.867 -680.861 72.7587 59.0569 28.8838 28.8841 PRESSAVG: 42655500 8.10867 56.1566 25.3579 56.1566 -2.96353 31.4163 25.3579 31.4163 -2.8054 GPRESSAVG: 42655500 8.64337 56.7233 24.881 54.5912 -3.55336 32.9792 25.0575 32.2685 -4.34259 TIMING: 42655500 CPU: 38415.7, 0.00961145/step Wall: 38415.7, 0.00961145/step, 19.6087 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42655500 1870.5247 10364.5771 6892.1116 89.5456 -81109.0452 298.6332 0.0000 0.0000 24282.5509 -37311.1020 308.5858 -61593.6529 -37138.1992 309.1294 -497.0799 -488.7309 351948.4293 0.7799 0.2491 PRESSURE: 42656000 -13.1992 -21.6543 -37.6017 -21.6543 -99.0172 9.10691 -37.6017 9.10691 172.883 GPRESSURE: 42656000 29.8253 107.523 -143.013 -13.6146 22.9244 2.83256 -105.837 52.18 96.7401 PRESSAVG: 42656000 -51.2879 25.1162 -49.6747 25.1162 71.6344 39.3477 -49.6747 39.3477 0.650459 GPRESSAVG: 42656000 -53.3632 24.0759 -50.4035 26.2712 71.4108 41.3977 -47.9566 38.1207 1.05717 TIMING: 42656000 CPU: 38420.5, 0.00960306/step Wall: 38420.5, 0.00960306/step, 19.5902 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42656000 1841.8108 10489.0723 6879.6632 88.3754 -81665.5328 639.8076 0.0000 0.0000 24278.2222 -37448.5814 308.5308 -61726.8035 -37266.1019 308.6428 20.2222 49.8299 350476.8429 6.9990 6.3683 PRESSURE: 42656500 -290.424 -338.852 336.443 -338.852 -464.772 -204.06 336.443 -204.06 -98.8675 GPRESSURE: 42656500 -377.625 -315.151 402.977 -408 -262.573 -199.517 214.509 -229.805 -146.146 PRESSAVG: 42656500 -61.8129 -2.39784 12.7956 -2.39784 55.9095 27.9298 12.7956 27.9298 -14.952 GPRESSAVG: 42656500 -60.4394 -1.2251 14.6101 -0.832661 55.7166 28.2094 12.2473 27.6883 -15.6817 TIMING: 42656500 CPU: 38425.3, 0.00965608/step Wall: 38425.3, 0.00965608/step, 19.6971 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42656500 1868.5719 10456.9198 6894.6121 101.4930 -81536.9020 676.4237 0.0000 0.0000 24258.9341 -37279.9474 308.2857 -61538.8815 -37108.3809 309.4443 -284.6876 -262.1145 351737.6585 -6.9518 -6.8015 LDB: ============= START OF LOAD BALANCING ============== 38431.3 LDB: ============== END OF LOAD BALANCING =============== 38431.3 LDB: =============== DONE WITH MIGRATION ================ 38431.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38431.7 LDB: Largest compute 2464 load 0.042824 is 13.0% of average load 0.328250 LDB: Average compute 0.012416 is 3.8% of average load 0.328250 LDB: TIME 38431.7 LOAD: AVG 0.32825 MAX 0.350411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38431.7 LOAD: AVG 0.32825 MAX 0.350411 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38431.7 LOAD: AVG 0.32825 MAX 0.346545 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38431.7 LDB: =============== DONE WITH MIGRATION ================ 38431.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42657000 -364.175 174.577 -117.017 174.577 469.39 -79.7234 -117.017 -79.7234 217.752 GPRESSURE: 42657000 -356.443 262.583 -210.852 144.856 444.056 -1.18905 -21.6408 -160.783 289.831 PRESSAVG: 42657000 -86.6879 0.452208 -1.27884 0.452208 74.2675 13.1113 -1.27884 13.1113 21.7076 GPRESSAVG: 42657000 -87.7449 1.37259 -3.06646 1.43523 75.6002 14.555 -0.788019 10.7651 22.5977 TIMING: 42657000 CPU: 38430.1, 0.00954678/step Wall: 38430.1, 0.00954678/step, 19.4728 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42657000 1898.6067 10354.4998 6847.3678 103.4621 -81695.2220 801.3869 0.0000 0.0000 24433.7283 -37256.1703 310.5070 -61689.8986 -37086.1210 309.4921 107.6553 125.8146 350668.5023 3.0958 3.4843 PRESSURE: 42657500 347.191 -380.072 32.5836 -380.072 -182.829 -223.133 32.5836 -223.133 265.069 GPRESSURE: 42657500 276.677 -236.78 85.7626 -429.183 -19.0631 -283.854 -80.3229 -126.793 269.279 PRESSAVG: 42657500 -36.5839 53.8492 -8.14365 53.8492 13.055 29.9214 -8.14365 29.9214 -2.77091 GPRESSAVG: 42657500 -36.5324 53.7387 -7.47477 53.7217 15.9406 30.3776 -8.57688 30.7466 -2.73082 TIMING: 42657500 CPU: 38434.9, 0.00964035/step Wall: 38434.9, 0.00964035/step, 19.6623 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42657500 1933.8151 10398.9410 6782.4175 80.8939 -81619.1370 663.9919 0.0000 0.0000 24613.9303 -37145.1472 312.7970 -61759.0775 -36958.9990 310.4237 143.1438 175.6310 350169.8215 -8.7666 -7.7742 PRESSURE: 42658000 -309.4 54.0053 -269.746 54.0053 -1067.36 -290.098 -269.746 -290.098 -468.636 GPRESSURE: 42658000 -486.582 17.1678 -202.919 240.645 -936.455 -268.197 -213.838 -75.3583 -444.866 PRESSAVG: 42658000 55.0367 -8.79811 7.80688 -8.79811 -44.2278 -6.3098 7.80688 -6.3098 43.7179 GPRESSAVG: 42658000 53.7034 -9.07191 7.97086 -7.57111 -45.3744 -4.69773 8.37271 -4.79481 43.9024 TIMING: 42658000 CPU: 38439.7, 0.00956712/step Wall: 38439.7, 0.00956712/step, 19.5116 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42658000 1940.8327 10399.1477 6882.0327 89.2569 -81243.7752 327.3694 0.0000 0.0000 24557.9881 -37047.1476 312.0861 -61605.1357 -36871.3181 310.8403 -615.1311 -622.6343 349646.1568 18.1756 17.4105 PRESSURE: 42658500 -15.7193 -41.109 90.0905 -41.109 155.828 -120.833 90.0905 -120.833 -39.5215 GPRESSURE: 42658500 9.65354 -97.1819 62.6972 -220.955 132.679 -158.999 68.8032 -147.837 -36.922 PRESSAVG: 42658500 11.4982 16.1916 20.543 16.1916 1.92034 0.873645 20.543 0.873645 -5.05249 GPRESSAVG: 42658500 10.2552 16.6618 19.8479 14.4306 2.98364 -0.470187 20.1487 -0.612615 -4.80693 TIMING: 42658500 CPU: 38444.5, 0.00958886/step Wall: 38444.5, 0.00958886/step, 19.5546 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42658500 1850.4868 10392.5559 6893.0626 95.8067 -81528.0251 672.9624 0.0000 0.0000 24241.8810 -37381.2697 308.0690 -61623.1507 -37205.5237 309.5287 33.5292 35.1368 350414.0162 2.7887 2.8106 LDB: ============= START OF LOAD BALANCING ============== 38446.7 LDB: ============== END OF LOAD BALANCING =============== 38446.7 LDB: =============== DONE WITH MIGRATION ================ 38446.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38447 LDB: Largest compute 2463 load 0.044657 is 13.5% of average load 0.330527 LDB: Average compute 0.012473 is 3.8% of average load 0.330527 LDB: TIME 38447 LOAD: AVG 0.330527 MAX 0.363318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38447.1 LOAD: AVG 0.330527 MAX 0.363318 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38447.1 LOAD: AVG 0.330527 MAX 0.350204 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38447.1 LDB: =============== DONE WITH MIGRATION ================ 38447.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42659000 854.338 56.0086 81.1305 56.0086 453.59 -344.776 81.1305 -344.776 465.244 GPRESSURE: 42659000 680.688 -49.0063 1.19873 83.3788 622.172 -400.975 76.8565 -254.082 562.828 PRESSAVG: 42659000 -43.6023 34.0318 -28.8632 34.0318 -1.95863 -14.6448 -28.8632 -14.6448 26.0231 GPRESSAVG: 42659000 -44.7897 34.6199 -29.34 33.6443 -0.872311 -14.4545 -29.1078 -12.9922 26.5874 TIMING: 42659000 CPU: 38449.3, 0.00957404/step Wall: 38449.3, 0.00957404/step, 19.5231 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42659000 1911.7436 10412.5088 6838.9346 92.9892 -81682.2432 828.5971 0.0000 0.0000 24260.0068 -37337.4631 308.2993 -61597.4700 -37169.7746 308.4691 591.0575 621.8960 349034.8194 -6.5126 -6.3582 PRESSURE: 42659500 -288.215 -17.4879 122.517 -17.4879 -158.408 -19.9757 122.517 -19.9757 -294.209 GPRESSURE: 42659500 -340.113 -86.8379 -58.6564 175.632 -195.885 108.255 133.088 -272.603 -172.052 PRESSAVG: 42659500 8.98405 -5.09377 33.6314 -5.09377 18.2319 -19.9817 33.6314 -19.9817 7.20686 GPRESSAVG: 42659500 8.40359 -3.77986 33.4735 -4.00062 17.7577 -20.4773 33.1841 -20.5954 5.46041 TIMING: 42659500 CPU: 38454.1, 0.00965288/step Wall: 38454.1, 0.00965288/step, 19.6825 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42659500 1908.5462 10348.9753 6929.2770 82.7412 -81467.2683 498.7510 0.0000 0.0000 24394.0370 -37304.9406 310.0026 -61698.9777 -37115.8843 308.9131 -246.9438 -236.0164 350490.4132 11.4743 10.5406 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 -397.605 -52.1194 -116.021 -52.1194 6.53342 -335.559 -116.021 -335.559 135.209 GPRESSURE: 42660000 -328.662 22.9795 -200.913 -168.084 23.5201 -237.831 79.8554 -380.485 104.333 PRESSAVG: 42660000 -7.89217 41.8073 -6.0836 41.8073 -33.2225 -3.54766 -6.0836 -3.54766 -3.66833 GPRESSAVG: 42660000 -5.22254 41.9674 -6.17048 43.0979 -34.4306 -4.28509 -4.85595 -3.52534 -4.33989 TIMING: 42660000 CPU: 38458.9, 0.00966955/step Wall: 38458.9, 0.00966955/step, 19.7151 hours remaining, 3932.921875 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: 42660000 1865.4409 10327.2803 6892.1276 84.8875 -81153.7531 405.7771 0.0000 0.0000 24310.8162 -37267.4235 308.9450 -61578.2397 -37090.9693 309.6003 -85.2877 -66.9365 350855.5290 -14.9277 -14.6643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42660000 LDB: ============= START OF LOAD BALANCING ============== 38462.1 LDB: ============== END OF LOAD BALANCING =============== 38462.1 LDB: =============== DONE WITH MIGRATION ================ 38462.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38462.5 LDB: Largest compute 109 load 0.040793 is 12.4% of average load 0.329842 LDB: Average compute 0.012463 is 3.8% of average load 0.329842 LDB: TIME 38462.5 LOAD: AVG 0.329842 MAX 0.36016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38462.5 LOAD: AVG 0.329842 MAX 0.36016 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38462.5 LOAD: AVG 0.329842 MAX 0.34886 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38462.5 LDB: =============== DONE WITH MIGRATION ================ 38462.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42660500 161.565 340.41 -62.2957 340.41 27.8498 77.8256 -62.2957 77.8256 -214.188 GPRESSURE: 42660500 134.653 318.552 -46.4928 450.292 -101.898 -35.0719 112.288 402.253 -38.8311 PRESSAVG: 42660500 -40.2546 46.5296 26.683 46.5296 21.0988 -15.7253 26.683 -15.7253 -4.44026 GPRESSAVG: 42660500 -41.5944 48.3629 25.9027 47.3271 21.9924 -14.9164 26.7378 -15.2648 -4.99482 TIMING: 42660500 CPU: 38463.8, 0.00968166/step Wall: 38463.8, 0.00968166/step, 19.7385 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42660500 1866.3080 10416.6769 6870.6533 93.4552 -81234.1242 626.1299 0.0000 0.0000 24193.8904 -37167.0105 307.4591 -61360.9008 -36992.0753 309.3261 -8.2578 -2.0254 350485.5383 -7.8653 -8.1990 PRESSURE: 42661000 -77.6153 -153.117 230.025 -153.117 902.423 -192.654 230.025 -192.654 -351.226 GPRESSURE: 42661000 55.5436 -288.763 232.715 -16.3375 842.133 -343.797 85.8398 -182.946 -360.422 PRESSAVG: 42661000 -59.1352 41.642 81.0623 41.642 25.9084 -7.86086 81.0623 -7.86086 0.79538 GPRESSAVG: 42661000 -59.7319 40.2268 82.2262 41.1095 26.0993 -9.28876 82.3277 -10.3671 2.39414 TIMING: 42661000 CPU: 38468.6, 0.00960014/step Wall: 38468.6, 0.00960014/step, 19.5709 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42661000 1932.2136 10367.2392 6880.2164 93.1175 -81764.7003 645.2970 0.0000 0.0000 24377.3136 -37469.3031 309.7901 -61846.6167 -37293.4594 309.0841 157.8606 179.0848 347792.8676 -10.8105 -10.4128 PRESSURE: 42661500 274.682 -84.8445 -0.165725 -84.8445 -20.5801 -91.027 -0.165725 -91.027 -293.808 GPRESSURE: 42661500 240.289 -1.71402 114.782 -84.8879 7.01404 -83.4127 54.973 -281.268 -205.882 PRESSAVG: 42661500 -13.0758 28.7598 47.6704 28.7598 18.1788 13.9046 47.6704 13.9046 -1.5374 GPRESSAVG: 42661500 -13.6484 30.2446 46.6535 28.5847 19.3674 13.6623 45.6519 14.9231 -2.93949 TIMING: 42661500 CPU: 38473.4, 0.00959351/step Wall: 38473.4, 0.0095935/step, 19.5561 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42661500 1910.9005 10379.2995 6807.7895 94.5552 -81771.9689 582.2356 0.0000 0.0000 24536.6515 -37460.5369 311.8150 -61997.1884 -37273.0382 308.3686 -13.2357 13.8071 349258.7015 1.1885 0.9265 LDB: ============= START OF LOAD BALANCING ============== 38477.5 LDB: ============== END OF LOAD BALANCING =============== 38477.5 LDB: =============== DONE WITH MIGRATION ================ 38477.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38477.9 LDB: Largest compute 2557 load 0.041798 is 12.7% of average load 0.330237 LDB: Average compute 0.012487 is 3.8% of average load 0.330237 LDB: TIME 38477.9 LOAD: AVG 0.330237 MAX 0.356773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38477.9 LOAD: AVG 0.330237 MAX 0.356773 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38477.9 LOAD: AVG 0.330237 MAX 0.349613 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38477.9 LDB: =============== DONE WITH MIGRATION ================ 38477.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42662000 68.7264 133.456 135.915 133.456 -200.173 67.1941 135.915 67.1941 170.505 GPRESSURE: 42662000 125.349 87.1869 36.7322 -11.0164 -67.4803 148.217 213.885 -38.0239 114.655 PRESSAVG: 42662000 -37.0309 83.0013 -19.5104 83.0013 60.1217 9.10095 -19.5104 9.10095 18.0085 GPRESSAVG: 42662000 -36.7574 83.1478 -19.5517 84.3792 60.3801 8.55508 -19.6438 10.4264 17.6587 TIMING: 42662000 CPU: 38478.2, 0.0096568/step Wall: 38478.2, 0.0096568/step, 19.6838 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42662000 1931.3951 10505.4782 6848.8245 86.2883 -81289.5565 607.3571 0.0000 0.0000 24263.6124 -37046.6010 308.3451 -61310.2133 -36869.5912 309.6408 13.0196 57.5080 350083.6109 13.6998 13.7604 PRESSURE: 42662500 -193.209 -62.4749 -236.085 -62.4749 329.657 -34.5788 -236.085 -34.5788 460.67 GPRESSURE: 42662500 -72.3139 -111.079 -405.141 -52.0531 311.455 -9.67457 -212.016 -147.035 417.422 PRESSAVG: 42662500 -28.2744 41.1795 -74.9775 41.1795 5.36838 26.2028 -74.9775 26.2028 21.6766 GPRESSAVG: 42662500 -27.1117 39.4052 -73.8447 42.3953 6.16283 27.8913 -73.5593 25.527 22.5885 TIMING: 42662500 CPU: 38483, 0.00962835/step Wall: 38483, 0.00962835/step, 19.6244 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42662500 1936.8028 10458.6753 6888.3251 90.1957 -81774.6485 850.8550 0.0000 0.0000 24402.3260 -37147.4687 310.1079 -61549.7947 -36962.9980 311.1005 199.0392 218.8544 349686.8710 -0.4098 0.5466 PRESSURE: 42663000 -299.373 173.632 -109.9 173.632 -109.995 -217.79 -109.9 -217.79 90.3914 GPRESSURE: 42663000 -179.444 -21.0943 -252.404 254.466 -131.457 -198.461 -294.969 -220.222 86.0782 PRESSAVG: 42663000 -36.8335 14.6814 -24.8453 14.6814 34.5291 -35.6871 -24.8453 -35.6871 -10.5897 GPRESSAVG: 42663000 -38.3642 15.7871 -22.6298 13.0635 35.021 -37.4398 -25.5192 -35.4752 -10.4732 TIMING: 42663000 CPU: 38487.8, 0.00960671/step Wall: 38487.8, 0.0096067/step, 19.579 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42663000 1868.2535 10391.4602 6821.7948 93.9224 -81430.9243 684.0741 0.0000 0.0000 24537.5890 -37033.8304 311.8269 -61571.4194 -36855.6475 311.0613 -106.3258 -74.9410 350394.9836 -4.2980 -4.6055 LDB: ============= START OF LOAD BALANCING ============== 38492.9 LDB: ============== END OF LOAD BALANCING =============== 38492.9 LDB: =============== DONE WITH MIGRATION ================ 38492.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38493.3 LDB: Largest compute 2559 load 0.045479 is 13.8% of average load 0.329943 LDB: Average compute 0.012448 is 3.8% of average load 0.329943 LDB: TIME 38493.3 LOAD: AVG 0.329943 MAX 0.364549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38493.3 LOAD: AVG 0.329943 MAX 0.364549 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38493.3 LOAD: AVG 0.329943 MAX 0.348678 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38493.3 LDB: =============== DONE WITH MIGRATION ================ 38493.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42663500 -126.793 149.359 -195.466 149.359 165.005 -296.932 -195.466 -296.932 78.5831 GPRESSURE: 42663500 -197.991 223.67 -122.054 -39.4804 111.632 -327.749 -131.137 -187.431 258.668 PRESSAVG: 42663500 23.5536 22.0482 11.9547 22.0482 -28.1151 -75.0457 11.9547 -75.0457 -18.8455 GPRESSAVG: 42663500 24.55 21.6014 12.1097 22.4838 -25.7939 -75.4523 10.2944 -73.2934 -21.2817 TIMING: 42663500 CPU: 38492.6, 0.00964037/step Wall: 38492.6, 0.00964037/step, 19.6463 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42663500 1894.3611 10519.3508 6862.4577 77.8891 -81572.1768 699.6680 0.0000 0.0000 24488.4976 -37029.9524 311.2030 -61518.4501 -36849.5691 310.4495 38.9319 57.4359 350222.6982 -7.8023 -7.5085 PRESSURE: 42664000 332.241 -29.7217 2.33426 -29.7217 243.819 10.9308 2.33426 10.9308 15.8134 GPRESSURE: 42664000 383.104 98.5601 -84.4694 -35.0696 253.302 252.254 -171.184 -179.479 31.597 PRESSAVG: 42664000 22.6777 37.4596 49.7119 37.4596 11.3511 -22.1573 49.7119 -22.1573 -25.4665 GPRESSAVG: 42664000 19.851 35.8148 48.1719 38.4392 11.7501 -22.0587 49.3256 -22.6004 -25.1504 TIMING: 42664000 CPU: 38497.4, 0.00960936/step Wall: 38497.4, 0.00960936/step, 19.5817 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42664000 1853.5986 10502.5418 6887.0437 89.4214 -81683.2791 807.0191 0.0000 0.0000 24301.3305 -37242.3241 308.8245 -61543.6546 -37057.7893 309.9163 197.2909 222.6676 350940.8736 2.8541 2.1503 PRESSURE: 42664500 -308.423 56.9323 145.619 56.9323 -102.858 220.947 145.619 220.947 -287.716 GPRESSURE: 42664500 -372.805 33.0211 -6.7264 170.4 -18.0445 251.968 91.8133 295.406 -215.281 PRESSAVG: 42664500 15.1276 29.3731 75.347 29.3731 -22.6101 -4.26303 75.347 -4.26303 -13.0971 GPRESSAVG: 42664500 16.3948 30.3457 73.8724 28.1926 -20.4217 -3.62703 73.6388 -4.87486 -14.5603 TIMING: 42664500 CPU: 38502.3, 0.00967415/step Wall: 38502.3, 0.00967415/step, 19.7124 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42664500 1941.1959 10637.6786 6893.0510 93.5003 -81301.4068 463.4846 0.0000 0.0000 24282.4293 -36990.0671 308.5843 -61272.4964 -36815.8754 309.6591 -232.9989 -202.0433 350453.3368 -6.8599 -6.1957 LDB: ============= START OF LOAD BALANCING ============== 38508.3 LDB: ============== END OF LOAD BALANCING =============== 38508.3 LDB: =============== DONE WITH MIGRATION ================ 38508.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38508.7 LDB: Largest compute 78 load 0.042884 is 12.9% of average load 0.332800 LDB: Average compute 0.012494 is 3.8% of average load 0.332800 LDB: TIME 38508.7 LOAD: AVG 0.3328 MAX 0.360114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38508.7 LOAD: AVG 0.3328 MAX 0.360114 PROXIES: TOTAL 1087 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38508.7 LOAD: AVG 0.3328 MAX 0.3525 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38508.7 LDB: =============== DONE WITH MIGRATION ================ 38508.7 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 -125.885 0.78018 -267.157 0.78018 -365.24 -75.9559 -267.157 -75.9559 -225.808 GPRESSURE: 42665000 -290.85 72.1876 -71.8535 -195.098 -137.644 -33.7062 -456.983 -126.243 -228.075 PRESSAVG: 42665000 -14.265 44.3943 32.6922 44.3943 -23.5523 12.7731 32.6922 12.7731 0.464879 GPRESSAVG: 42665000 -13.9144 45.0373 31.3322 44.5708 -23.9321 12.9922 33.9004 14.2007 -0.855496 TIMING: 42665000 CPU: 38507.1, 0.00971073/step Wall: 38507.1, 0.00971073/step, 19.7856 hours remaining, 3932.921875 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: 42665000 1922.7191 10512.2843 6901.7927 93.7244 -81313.0643 469.2173 0.0000 0.0000 24474.2360 -36939.0905 311.0218 -61413.3265 -36768.3093 311.2239 -238.9776 -218.8561 349198.2420 -12.4508 -12.9006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42665000 PRESSURE: 42665500 249.803 -22.5955 -37.0434 -22.5955 23.2019 500.384 -37.0434 500.384 -280.245 GPRESSURE: 42665500 336.369 -138.994 -60.5383 48.4751 -32.7397 345.141 -117.323 318.985 -236.479 PRESSAVG: 42665500 -58.9858 -10.2132 -3.40161 -10.2132 12.2684 33.3965 -3.40161 33.3965 -2.15631 GPRESSAVG: 42665500 -59.1942 -8.79715 -3.09687 -9.69864 12.972 33.5761 -4.98194 33.9757 -1.6501 TIMING: 42665500 CPU: 38512, 0.00976968/step Wall: 38512, 0.00976968/step, 19.9044 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42665500 1871.4248 10387.7325 6853.6699 86.2410 -81210.8218 560.9156 0.0000 0.0000 24629.9335 -36820.9045 313.0004 -61450.8380 -36636.0373 310.9033 -2.4131 22.3833 349410.7976 -16.2912 -15.9574 PRESSURE: 42666000 224.421 -58.7836 -401.097 -58.7836 427.005 -457.434 -401.097 -457.434 345.291 GPRESSURE: 42666000 343.301 -138.387 -346.37 -30.6628 327.815 -546.039 -154.44 -304.725 348.126 PRESSAVG: 42666000 -46.3085 42.0985 6.12155 42.0985 13.0548 -13.6157 6.12155 -13.6157 8.09801 GPRESSAVG: 42666000 -46.274 43.559 6.85335 42.8515 12.9331 -14.0981 4.21937 -16.0339 8.62538 TIMING: 42666000 CPU: 38516.9, 0.00969285/step Wall: 38516.9, 0.00969285/step, 19.7465 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42666000 1848.9108 10542.2115 6954.5980 108.8121 -81248.5467 544.2816 0.0000 0.0000 24380.8408 -36868.8920 309.8349 -61249.7328 -36699.8917 311.5525 332.2388 339.7472 350500.2406 -8.3853 -8.2385 PRESSURE: 42666500 133.6 -40.835 9.20793 -40.835 67.1378 73.5416 9.20793 73.5416 -94.6326 GPRESSURE: 42666500 249.412 72.4126 158.54 -119.481 89.115 76.0912 53.8718 -34.5484 -158.772 PRESSAVG: 42666500 -0.759022 57.089 -1.23189 57.089 -0.272448 -18.4735 -1.23189 -18.4735 -4.73439 GPRESSAVG: 42666500 -0.976482 55.5531 -1.92442 58.1692 0.00939102 -17.7686 -1.58492 -16.2487 -5.73665 TIMING: 42666500 CPU: 38521.7, 0.00967219/step Wall: 38521.7, 0.00967219/step, 19.7031 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42666500 1874.7778 10409.4319 6925.6140 90.1898 -81256.4414 510.7338 0.0000 0.0000 24550.2274 -36895.4666 311.9875 -61445.6939 -36717.7341 311.4970 35.3683 59.9183 351093.7238 -1.9220 -2.2346 LDB: ============= START OF LOAD BALANCING ============== 38523.9 LDB: ============== END OF LOAD BALANCING =============== 38523.9 LDB: =============== DONE WITH MIGRATION ================ 38523.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38524.3 LDB: Largest compute 2465 load 0.044385 is 13.5% of average load 0.328132 LDB: Average compute 0.012401 is 3.8% of average load 0.328132 LDB: TIME 38524.3 LOAD: AVG 0.328132 MAX 0.352977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38524.3 LOAD: AVG 0.328132 MAX 0.352977 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38524.3 LOAD: AVG 0.328132 MAX 0.347609 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38524.3 LDB: =============== DONE WITH MIGRATION ================ 38524.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42667000 8.90898 16.8625 69.9422 16.8625 178.992 45.1939 69.9422 45.1939 -111.309 GPRESSURE: 42667000 23.4729 201.831 159.082 -95.3818 126.864 -24.2379 -82.4128 25.1562 -39.8952 PRESSAVG: 42667000 36.6501 81.8104 16.3058 81.8104 -21.5515 -26.5235 16.3058 -26.5235 -7.48963 GPRESSAVG: 42667000 34.0493 83.5434 16.6207 84.0346 -23.2019 -27.364 15.1827 -25.7372 -3.66331 TIMING: 42667000 CPU: 38526.5, 0.00963893/step Wall: 38526.5, 0.00963893/step, 19.634 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42667000 1903.1171 10284.7506 6850.6655 87.6710 -80990.9594 421.0700 0.0000 0.0000 24556.3204 -36887.3648 312.0649 -61443.6852 -36710.1439 310.2712 25.5306 36.8139 350522.3066 2.5363 2.3947 PRESSURE: 42667500 498.567 238.951 -70.0551 238.951 -434.536 -14.0643 -70.0551 -14.0643 -405.053 GPRESSURE: 42667500 368.059 39.3239 25.1579 202.662 -371.945 101.987 -0.980794 -84.4283 -275.331 PRESSAVG: 42667500 20.3609 32.2169 -38.7901 32.2169 -61.3451 6.06861 -38.7901 6.06861 -30.2655 GPRESSAVG: 42667500 22.1373 32.1095 -39.5401 30.9174 -62.578 7.28887 -37.3498 6.27278 -30.4038 TIMING: 42667500 CPU: 38531.3, 0.00964131/step Wall: 38531.3, 0.00964131/step, 19.6375 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42667500 1864.3843 10324.2790 6898.9329 96.8201 -81475.7082 739.8154 0.0000 0.0000 24632.1249 -36919.3516 313.0282 -61551.4765 -36732.7757 310.7467 -113.6739 -93.0722 350515.8154 -23.7499 -23.6148 PRESSURE: 42668000 316.908 -133.913 30.4452 -133.913 -124.73 -157.233 30.4452 -157.233 -306.533 GPRESSURE: 42668000 344.987 -66.5898 -117.34 74.8056 67.4889 -158.068 175.937 -100.363 -368.269 PRESSAVG: 42668000 9.96529 -35.021 7.35364 -35.021 6.89296 -6.33555 7.35364 -6.33555 8.5394 GPRESSAVG: 42668000 10.2766 -35.6142 7.42276 -35.9852 7.15139 -6.80409 6.85511 -4.84038 7.56707 TIMING: 42668000 CPU: 38536.2, 0.00964465/step Wall: 38536.2, 0.00964465/step, 19.6429 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42668000 1883.2085 10528.5273 6898.3865 88.7644 -81483.4517 724.4266 0.0000 0.0000 24273.3611 -37086.7772 308.4690 -61360.1383 -36911.5928 310.9046 -38.1183 14.7356 350275.5125 8.4659 8.3317 LDB: ============= START OF LOAD BALANCING ============== 38539.3 LDB: ============== END OF LOAD BALANCING =============== 38539.3 LDB: =============== DONE WITH MIGRATION ================ 38539.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38539.7 LDB: Largest compute 2661 load 0.042084 is 12.8% of average load 0.329852 LDB: Average compute 0.012468 is 3.8% of average load 0.329852 LDB: TIME 38539.7 LOAD: AVG 0.329852 MAX 0.353823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38539.7 LOAD: AVG 0.329852 MAX 0.353823 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38539.7 LOAD: AVG 0.329852 MAX 0.348693 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38539.7 LDB: =============== DONE WITH MIGRATION ================ 38539.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42668500 -358.195 -435.57 377.236 -435.57 -445.497 297.919 377.236 297.919 -140.92 GPRESSURE: 42668500 -322.984 -270.367 298.295 -582.202 -418.374 178.35 328.861 335.628 -129.354 PRESSAVG: 42668500 10.2155 -56.1819 -2.30367 -56.1819 -12.2262 50.329 -2.30367 50.329 -15.4189 GPRESSAVG: 42668500 9.35036 -56.2864 -1.57458 -54.6266 -12.1718 50.5824 -3.31257 48.2959 -16.4476 TIMING: 42668500 CPU: 38541, 0.00972321/step Wall: 38541, 0.00972321/step, 19.8016 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42668500 1880.1109 10515.6193 6849.7991 90.1818 -81551.8029 643.9757 0.0000 0.0000 24387.2225 -37184.8936 309.9160 -61572.1161 -37006.3569 309.7922 -314.8709 -290.2375 349572.5203 -5.8099 -6.4230 PRESSURE: 42669000 363.702 244.522 232.644 244.522 157.14 63.9116 232.644 63.9116 713.314 GPRESSURE: 42669000 248.675 254.065 166.242 104.944 302.096 124.021 81.2595 80.8471 806.179 PRESSAVG: 42669000 -9.15325 -34.4817 -38.8161 -34.4817 42.8669 -35.1791 -38.8161 -35.1791 -1.25745 GPRESSAVG: 42669000 -9.4105 -35.1584 -41.2907 -35.3802 43.7722 -34.2455 -38.0964 -34.5245 -2.09023 TIMING: 42669000 CPU: 38545.8, 0.00954634/step Wall: 38545.8, 0.00954634/step, 19.4401 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42669000 1901.2904 10322.1320 6934.6340 97.8486 -81806.9711 940.4879 0.0000 0.0000 24556.0901 -37054.4882 312.0620 -61610.5783 -36882.9996 310.5661 411.3852 452.3167 349494.3204 10.8187 10.7571 PRESSURE: 42669500 393.306 -178.799 83.3878 -178.799 123.121 121.261 83.3878 121.261 306.633 GPRESSURE: 42669500 488.124 -187.326 80.8808 -234.752 80.7865 94.9729 -80.5868 0.547693 325.177 PRESSAVG: 42669500 13.7749 37.9771 22.636 37.9771 -11.6635 32.7964 22.636 32.7964 -28.1292 GPRESSAVG: 42669500 14.1626 39.3352 21.2613 38.4992 -10.5078 32.1672 23.379 33.2132 -27.9813 TIMING: 42669500 CPU: 38550.6, 0.00967768/step Wall: 38550.6, 0.00967768/step, 19.7062 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42669500 1920.4266 10517.6740 6904.2614 87.6914 -81293.6663 456.9643 0.0000 0.0000 24512.7358 -36893.9127 311.5110 -61406.6485 -36703.7866 310.5990 274.3536 298.0292 350662.3390 -8.6726 -8.1088 LDB: ============= START OF LOAD BALANCING ============== 38554.8 LDB: ============== END OF LOAD BALANCING =============== 38554.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38554.8 LDB: ============= START OF LOAD BALANCING ============== 38555.2 LDB: Largest compute 2464 load 0.046077 is 14.0% of average load 0.329459 LDB: Average compute 0.012446 is 3.8% of average load 0.329459 LDB: TIME 38555.2 LOAD: AVG 0.329459 MAX 0.360178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38555.2 LOAD: AVG 0.329459 MAX 0.360178 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38555.2 LOAD: AVG 0.329459 MAX 0.349019 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38555.2 LDB: =============== DONE WITH MIGRATION ================ 38555.2 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 WRITING VELOCITIES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42670000 249.347 345.051 -527.503 345.051 199.645 345.7 -527.503 345.7 353.552 GPRESSURE: 42670000 232.338 167.729 -417.14 261.281 245.605 337.541 -538.581 327.121 380.42 PRESSAVG: 42670000 -4.96928 -47.6392 19.35 -47.6392 -1.63974 1.5439 19.35 1.5439 11.4377 GPRESSAVG: 42670000 -6.87698 -47.7308 21.2215 -49.1826 -0.937074 1.89331 17.5564 0.381524 11.8779 TIMING: 42670000 CPU: 38555.5, 0.00977571/step Wall: 38555.5, 0.00977571/step, 19.9044 hours remaining, 3932.921875 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: 42670000 1881.7364 10472.4650 6957.2921 79.4316 -81478.2980 686.2758 0.0000 0.0000 24346.8396 -37054.2576 309.4028 -61401.0972 -36874.1502 311.0704 267.5145 286.1214 349317.4429 1.6096 1.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42670000 PRESSURE: 42670500 -100.848 -116.576 -324.597 -116.576 339.597 34.0572 -324.597 34.0572 300.83 GPRESSURE: 42670500 -95.413 -243.526 -329 -75.6838 374.983 -75.4008 -123.87 24.7968 261.197 PRESSAVG: 42670500 -0.791503 -34.076 32.9852 -34.076 1.06171 -42.9498 32.9852 -42.9498 24.5484 GPRESSAVG: 42670500 -1.84466 -36.8568 32.5416 -34.3961 0.749487 -44.1661 33.5105 -41.8445 23.1607 TIMING: 42670500 CPU: 38560.3, 0.00965516/step Wall: 38560.3, 0.00965516/step, 19.6576 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42670500 1869.4386 10518.9826 6866.3973 98.4208 -81294.4109 651.7650 0.0000 0.0000 24201.0985 -37088.3081 307.5507 -61289.4066 -36916.5067 309.7272 179.8598 180.2557 349158.1659 8.2729 7.3552 PRESSURE: 42671000 -338.034 217.582 -53.0658 217.582 -155.944 -50.1438 -53.0658 -50.1438 200.984 GPRESSURE: 42671000 -262.21 292.14 -51.314 104.103 -204.616 -141.931 -27.5784 -146.419 262.033 PRESSAVG: 42671000 22.7003 -84.432 39.6803 -84.432 -59.6383 -12.6353 39.6803 -12.6353 -25.1783 GPRESSAVG: 42671000 21.6261 -85.4983 39.2347 -84.9394 -59.4519 -13.1403 41.3203 -12.4232 -25.4731 TIMING: 42671000 CPU: 38565.2, 0.00965209/step Wall: 38565.2, 0.00965209/step, 19.65 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42671000 1942.0833 10360.3613 6849.8713 93.4758 -81411.7983 629.8963 0.0000 0.0000 24326.1718 -37209.9383 309.1402 -61536.1101 -37041.8348 310.4124 -97.6646 -68.2646 349515.0580 -20.7054 -21.0996 LDB: ============= START OF LOAD BALANCING ============== 38570.2 LDB: ============== END OF LOAD BALANCING =============== 38570.2 LDB: =============== DONE WITH MIGRATION ================ 38570.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38570.6 LDB: Largest compute 109 load 0.044804 is 13.5% of average load 0.332819 LDB: Average compute 0.012535 is 3.8% of average load 0.332819 LDB: TIME 38570.6 LOAD: AVG 0.332819 MAX 0.361459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38570.6 LOAD: AVG 0.332819 MAX 0.361459 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38570.6 LOAD: AVG 0.332819 MAX 0.352178 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38570.6 LDB: =============== DONE WITH MIGRATION ================ 38570.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42671500 -317.455 -273.966 -126.079 -273.966 -174.824 -135.216 -126.079 -135.216 354.192 GPRESSURE: 42671500 -256.308 -275.056 -109.903 -337.579 -243.477 -186.047 -192.788 -62.1497 448.768 PRESSAVG: 42671500 49.4336 -8.85437 -36.8976 -8.85437 -135.016 -26.066 -36.8976 -26.066 -24.7757 GPRESSAVG: 42671500 50.4771 -8.37582 -36.0006 -11.6878 -133.764 -23.9259 -36.9593 -27.6068 -24.8817 TIMING: 42671500 CPU: 38570, 0.00965531/step Wall: 38570, 0.00965531/step, 19.6553 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42671500 1875.3630 10423.9398 6915.4306 86.1929 -81689.2171 537.6069 0.0000 0.0000 24496.0316 -37354.6524 311.2988 -61850.6839 -37173.5677 309.0831 -46.0292 -17.0054 348766.0979 -36.7861 -36.0563 PRESSURE: 42672000 -384.906 209.641 76.0043 209.641 -65.8739 -111.996 76.0043 -111.996 339.96 GPRESSURE: 42672000 -272.337 153.327 3.39755 117.236 -30.7536 -192.735 29.6199 -60.6502 232.386 PRESSAVG: 42672000 19.277 -36.3683 37.565 -36.3683 -20.5053 -33.3821 37.565 -33.3821 -3.34004 GPRESSAVG: 42672000 19.2563 -36.9558 37.6611 -36.2488 -19.3115 -31.9211 38.8995 -34.2396 -4.82955 TIMING: 42672000 CPU: 38574.8, 0.00964096/step Wall: 38574.8, 0.00964096/step, 19.6247 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42672000 1849.9998 10359.3505 6904.6744 79.4586 -81587.2804 605.8298 0.0000 0.0000 24318.9636 -37469.0038 309.0486 -61787.9675 -37292.3823 309.0050 -36.9398 -23.5680 349591.6429 -1.5228 -1.6282 PRESSURE: 42672500 -383.508 106.478 -282.049 106.478 302.7 65.7463 -282.049 65.7463 251.589 GPRESSURE: 42672500 -341.707 105.069 -192.365 39.543 385.26 265.946 -284.317 107.469 196.434 PRESSAVG: 42672500 20.9168 -40.9765 -1.24291 -40.9765 2.09905 -61.4633 -1.24291 -61.4633 10.1869 GPRESSAVG: 42672500 20.5141 -42.1487 -0.83784 -41.151 1.20383 -60.5529 -1.22611 -63.3863 10.7376 TIMING: 42672500 CPU: 38579.6, 0.0096337/step Wall: 38579.6, 0.0096337/step, 19.6086 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42672500 1928.2544 10280.2307 6888.1005 82.6705 -81638.3529 693.1814 0.0000 0.0000 24363.6069 -37402.3084 309.6159 -61765.9153 -37218.4148 308.6890 56.9272 79.9958 349930.5735 11.0676 10.8185 LDB: ============= START OF LOAD BALANCING ============== 38585.7 LDB: ============== END OF LOAD BALANCING =============== 38585.7 LDB: =============== DONE WITH MIGRATION ================ 38585.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38586.1 LDB: Largest compute 2464 load 0.045829 is 13.8% of average load 0.331090 LDB: Average compute 0.012518 is 3.8% of average load 0.331090 LDB: TIME 38586.1 LOAD: AVG 0.33109 MAX 0.354094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38586.1 LOAD: AVG 0.33109 MAX 0.354094 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38586.1 LOAD: AVG 0.33109 MAX 0.350788 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38586.1 LDB: =============== DONE WITH MIGRATION ================ 38586.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42673000 290.939 -249.075 -33.8936 -249.075 195.188 -142.575 -33.8936 -142.575 397.447 GPRESSURE: 42673000 312.064 -456.164 -134.322 -379.162 156.155 -39.9249 61.0723 -95.4211 470.659 PRESSAVG: 42673000 29.2141 -52.0774 -3.2832 -52.0774 -15.4408 4.11188 -3.2832 4.11188 -7.38978 GPRESSAVG: 42673000 31.8081 -51.6018 -2.75168 -50.3721 -17.033 4.23747 -1.83883 7.29982 -8.60194 TIMING: 42673000 CPU: 38584.5, 0.00963656/step Wall: 38584.5, 0.00963656/step, 19.6131 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42673000 1906.7253 10505.2654 6901.4818 88.6877 -81786.7686 678.1270 0.0000 0.0000 24395.5010 -37310.9803 310.0212 -61706.4814 -37131.9587 308.6421 294.5244 312.9594 348396.6209 2.1279 2.0577 PRESSURE: 42673500 -358.369 -118.473 -168.243 -118.473 -362.537 115.417 -168.243 115.417 -356.567 GPRESSURE: 42673500 -282.736 -161.327 -200.033 80.362 -188.577 210.986 22.0921 31.134 -516.084 PRESSAVG: 42673500 16.0181 -21.8207 -7.73279 -21.8207 -17.9343 -10.0214 -7.73279 -10.0214 3.90867 GPRESSAVG: 42673500 15.8202 -21.4367 -9.38388 -21.5879 -17.884 -10.9507 -7.10825 -8.86222 4.26728 TIMING: 42673500 CPU: 38589.3, 0.00968523/step Wall: 38589.3, 0.00968523/step, 19.7108 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42673500 1919.0320 10443.3139 6884.8260 90.1212 -81388.9730 459.7544 0.0000 0.0000 24196.9154 -37395.0100 307.4975 -61591.9254 -37225.6798 308.9879 -359.1578 -329.1323 349287.5356 0.6642 0.7345 PRESSURE: 42674000 -285.543 318.078 10.7642 318.078 -113.374 -201.705 10.7642 -201.705 201.902 GPRESSURE: 42674000 -345.655 394.145 -18.5974 173.849 -53.399 -153.138 28.7429 -77.2417 210.677 PRESSAVG: 42674000 18.7388 36.8157 -20.6154 36.8157 27.7571 7.53951 -20.6154 7.53951 -29.4455 GPRESSAVG: 42674000 17.8274 36.4427 -21.2787 35.5117 28.4337 7.94219 -21.4704 6.19521 -29.8421 TIMING: 42674000 CPU: 38594.1, 0.00962179/step Wall: 38594.1, 0.00962179/step, 19.5803 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42674000 1890.4521 10472.8620 6884.1526 83.9277 -81573.2303 673.0351 0.0000 0.0000 24426.1501 -37142.6508 310.4107 -61568.8009 -36964.1090 309.8877 -65.6716 -62.7923 349236.1482 5.6834 5.4730 PRESSURE: 42674500 -44.8206 -242.692 123.4 -242.692 145.264 102.979 123.4 102.979 212.073 GPRESSURE: 42674500 -156.792 -77.5908 116.724 -242.793 292.992 136.01 -27.8086 19.7412 230.867 PRESSAVG: 42674500 -18.8599 -11.7207 0.376702 -11.7207 7.73175 -52.3192 0.376702 -52.3192 4.58469 GPRESSAVG: 42674500 -19.3508 -12.5923 2.15312 -11.3778 5.95583 -52.2034 0.0208871 -52.5089 3.05005 TIMING: 42674500 CPU: 38598.9, 0.0096132/step Wall: 38598.9, 0.0096132/step, 19.5615 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42674500 1909.7412 10616.1219 6918.2410 86.5399 -81214.5619 519.0943 0.0000 0.0000 24349.3631 -36815.4604 309.4349 -61164.8235 -36634.9758 311.0270 104.1723 122.3557 350837.4227 -2.1811 -3.4483 LDB: ============= START OF LOAD BALANCING ============== 38601.1 LDB: ============== END OF LOAD BALANCING =============== 38601.1 LDB: =============== DONE WITH MIGRATION ================ 38601.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38601.5 LDB: Largest compute 2464 load 0.043377 is 13.1% of average load 0.330384 LDB: Average compute 0.012439 is 3.8% of average load 0.330384 LDB: TIME 38601.5 LOAD: AVG 0.330384 MAX 0.356569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38601.5 LOAD: AVG 0.330384 MAX 0.356569 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38601.5 LOAD: AVG 0.330384 MAX 0.349656 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38601.5 LDB: =============== DONE WITH MIGRATION ================ 38601.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42675000 -203.341 -397.859 -111.467 -397.859 -329.238 -174.261 -111.467 -174.261 -311.871 GPRESSURE: 42675000 -400.271 -200.494 -76.3107 -316.165 -158.098 -188.235 -126.72 -110.487 -228.981 PRESSAVG: 42675000 -12.6167 -30.2113 -25.2973 -30.2113 5.19626 -20.4739 -25.2973 -20.4739 -11.3748 GPRESSAVG: 42675000 -11.5337 -30.0206 -27.5049 -27.8407 4.15365 -20.9042 -23.9505 -20.3289 -11.1063 TIMING: 42675000 CPU: 38603.7, 0.00966403/step Wall: 38603.7, 0.00966403/step, 19.6636 hours remaining, 3932.921875 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: 42675000 1961.3126 10486.0457 6912.2012 93.5803 -81349.1845 490.2611 0.0000 0.0000 24410.4608 -36995.3227 310.2113 -61405.7835 -36808.9685 311.2245 -281.4832 -262.4498 351035.7790 -6.2651 -6.1621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42675000 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: 42675500 -901.834 57.8966 -68.8152 57.8966 119.952 -175.028 -68.8152 -175.028 -572.633 GPRESSURE: 42675500 -728.316 193.907 -7.08716 37.475 6.8926 -128.665 35.1179 -129.832 -576.445 PRESSAVG: 42675500 20.2381 -17.6736 -8.13689 -17.6736 -20.6295 -19.3169 -8.13689 -19.3169 -10.3591 GPRESSAVG: 42675500 19.9745 -16.8687 -9.04011 -18.9135 -21.7377 -17.3032 -6.61831 -18.3929 -8.48177 TIMING: 42675500 CPU: 38608.5, 0.00958419/step Wall: 38608.5, 0.00958419/step, 19.4998 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42675500 1942.3629 10422.1910 6943.0093 84.8405 -81267.0882 476.8290 0.0000 0.0000 24444.1531 -36953.7023 310.6395 -61397.8555 -36774.4026 311.3448 -451.5051 -432.6229 349755.0734 -3.5835 -3.4150 PRESSURE: 42676000 494.477 -119.931 167.341 -119.931 -77.9649 -74.9699 167.341 -74.9699 -43.3489 GPRESSURE: 42676000 508.245 -112.843 134.666 31.0875 -155.733 100.531 109.513 -107.223 88.1928 PRESSAVG: 42676000 33.7176 26.729 28.1108 26.729 -93.7201 -20.5066 28.1108 -20.5066 11.117 GPRESSAVG: 42676000 32.3 26.018 26.9415 25.9149 -92.317 -19.4046 28.007 -18.7508 10.6987 TIMING: 42676000 CPU: 38613.4, 0.00968225/step Wall: 38613.4, 0.00968225/step, 19.698 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42676000 1863.3275 10415.4600 6828.2710 100.2857 -81139.1381 429.1732 0.0000 0.0000 24595.7455 -36906.8752 312.5659 -61502.6207 -36724.0717 310.6096 124.3877 146.9015 349631.0737 -16.2952 -16.4394 LDB: ============= START OF LOAD BALANCING ============== 38616.5 LDB: ============== END OF LOAD BALANCING =============== 38616.5 LDB: =============== DONE WITH MIGRATION ================ 38616.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38616.9 LDB: Largest compute 2464 load 0.045894 is 13.9% of average load 0.329887 LDB: Average compute 0.012475 is 3.8% of average load 0.329887 LDB: TIME 38616.9 LOAD: AVG 0.329887 MAX 0.352168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38616.9 LOAD: AVG 0.329887 MAX 0.352168 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38616.9 LOAD: AVG 0.329887 MAX 0.349196 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38616.9 LDB: =============== DONE WITH MIGRATION ================ 38616.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42676500 590.73 206.729 -65.8791 206.729 1081.12 -47.139 -65.8791 -47.139 795.557 GPRESSURE: 42676500 593.926 286.902 45.4375 186.313 981.576 15.7705 -13.9794 -143.517 897.665 PRESSAVG: 42676500 21.3093 76.5523 27.6405 76.5523 -24.917 -13.2048 27.6405 -13.2048 20.8844 GPRESSAVG: 42676500 22.0887 75.7581 26.5355 74.0108 -26.0341 -14.1495 27.2694 -11.4341 19.9003 TIMING: 42676500 CPU: 38618.2, 0.00967984/step Wall: 38618.2, 0.00967984/step, 19.6918 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42676500 1872.8769 10486.9938 6894.3934 84.9339 -81502.9854 732.3069 0.0000 0.0000 24598.8902 -36832.5903 312.6059 -61431.4805 -36653.9882 311.7916 822.4698 824.3891 349068.0411 5.7589 5.3183 PRESSURE: 42677000 -756.146 -101.502 299.31 -101.502 -732.431 21.9858 299.31 21.9858 -599.8 GPRESSURE: 42677000 -601.094 72.35 276.098 -175.816 -763.1 13.5775 370.953 51.4212 -735.036 PRESSAVG: 42677000 44.6952 54.6486 20.773 54.6486 -9.69039 43.282 20.773 43.282 -5.23793 GPRESSAVG: 42677000 42.963 55.3618 20.7074 55.4939 -9.34013 41.5821 21.3885 42.2756 -5.21932 TIMING: 42677000 CPU: 38623, 0.00961631/step Wall: 38623, 0.00961631/step, 19.5612 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42677000 1925.9456 10570.3447 6907.7476 97.8181 -81194.4974 398.6045 0.0000 0.0000 24473.9051 -36820.1318 311.0176 -61294.0369 -36647.3364 311.1446 -696.1255 -699.7434 351872.7256 9.9223 9.4678 PRESSURE: 42677500 -44.0603 -6.17119 -64.656 -6.17119 -66.5113 -94.3094 -64.656 -94.3094 -240.711 GPRESSURE: 42677500 -152.29 -102.398 -49.4043 12.6026 153.28 -25.1186 -138.848 -288.218 -274.469 PRESSAVG: 42677500 -19.9987 -31.5604 -21.7001 -31.5604 26.8312 -33.4023 -21.7001 -33.4023 -3.59226 GPRESSAVG: 42677500 -19.8636 -30.0239 -22.0295 -32.9422 28.2751 -34.6752 -19.7835 -33.8388 -3.19049 TIMING: 42677500 CPU: 38627.9, 0.00965724/step Wall: 38627.9, 0.00965724/step, 19.6431 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42677500 1952.2716 10422.5945 6882.5912 99.0608 -81528.8014 569.9121 0.0000 0.0000 24473.5158 -37128.8553 311.0126 -61602.3711 -36959.3678 311.2565 -117.0940 -91.1597 349205.7398 1.0801 1.7403 LDB: ============= START OF LOAD BALANCING ============== 38632 LDB: ============== END OF LOAD BALANCING =============== 38632 LDB: =============== DONE WITH MIGRATION ================ 38632 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38632.4 LDB: Largest compute 2464 load 0.046179 is 14.0% of average load 0.330182 LDB: Average compute 0.012503 is 3.8% of average load 0.330182 LDB: TIME 38632.4 LOAD: AVG 0.330182 MAX 0.361365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38632.4 LOAD: AVG 0.330182 MAX 0.361365 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38632.4 LOAD: AVG 0.330182 MAX 0.349834 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38632.4 LDB: =============== DONE WITH MIGRATION ================ 38632.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42678000 -670.29 31.9024 -14.3637 31.9024 240.878 214.924 -14.3637 214.924 -348.616 GPRESSURE: 42678000 -603.54 -96.4037 73.9423 -8.01894 240.057 246.835 53.4474 285.179 -421.919 PRESSAVG: 42678000 -33.0627 -43.1612 -31.3646 -43.1612 25.5286 -49.735 -31.3646 -49.735 -31.6132 GPRESSAVG: 42678000 -32.997 -42.4972 -30.6773 -40.9688 25.9236 -49.0923 -31.0121 -48.0136 -31.9775 TIMING: 42678000 CPU: 38632.7, 0.00973179/step Wall: 38632.7, 0.00973179/step, 19.7934 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42678000 1957.6595 10569.4596 6906.4145 83.9645 -81535.8112 627.0320 0.0000 0.0000 24428.4881 -36962.7930 310.4404 -61391.2811 -36788.6402 310.8080 -259.3426 -261.8006 348204.1438 -13.0491 -13.0170 PRESSURE: 42678500 41.1311 -218.751 -18.024 -218.751 -126.451 143.45 -18.024 143.45 290.793 GPRESSURE: 42678500 104.12 -124.234 7.40599 -262.068 -104.071 83.0887 -21.4728 178.217 291.364 PRESSAVG: 42678500 -20.6025 -19.9425 -65.3177 -19.9425 11.9752 -21.3693 -65.3177 -21.3693 32.6884 GPRESSAVG: 42678500 -18.693 -19.9065 -65.4624 -22.3922 12.0849 -20.3601 -65.5145 -21.612 32.9217 TIMING: 42678500 CPU: 38637.5, 0.00961806/step Wall: 38637.5, 0.00961806/step, 19.5607 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42678500 1913.0395 10526.8068 6846.0974 101.2749 -81321.2506 571.7158 0.0000 0.0000 24588.1770 -36774.1391 312.4698 -61362.3162 -36584.6759 312.0609 68.4912 97.1377 350292.3067 8.0204 8.7712 PRESSURE: 42679000 -516.468 297.029 -28.8169 297.029 -303.395 -208.351 -28.8169 -208.351 -8.25405 GPRESSURE: 42679000 -321.089 247.723 176.969 300.964 -412.251 -230.668 -45.3542 -58.0337 -11.3533 PRESSAVG: 42679000 30.6755 -32.8906 1.29921 -32.8906 -43.5275 42.4185 1.29921 42.4185 -2.42043 GPRESSAVG: 42679000 27.6746 -32.8355 1.84252 -33.9984 -43.9069 42.6493 0.111613 42.6501 -2.38806 TIMING: 42679000 CPU: 38642.3, 0.00959033/step Wall: 38642.3, 0.00959033/step, 19.503 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42679000 1911.4733 10381.5460 6956.6694 85.4700 -81226.4223 367.5215 0.0000 0.0000 24594.5075 -36929.2347 312.5502 -61523.7421 -36749.1523 310.7024 -276.0389 -248.2310 349384.1313 -5.0908 -6.2068 LDB: ============= START OF LOAD BALANCING ============== 38647.4 LDB: ============== END OF LOAD BALANCING =============== 38647.4 LDB: =============== DONE WITH MIGRATION ================ 38647.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38647.8 LDB: Largest compute 2463 load 0.043236 is 13.1% of average load 0.329202 LDB: Average compute 0.012448 is 3.8% of average load 0.329202 LDB: TIME 38647.8 LOAD: AVG 0.329202 MAX 0.368787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38647.8 LOAD: AVG 0.329202 MAX 0.368787 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38647.8 LOAD: AVG 0.329202 MAX 0.348747 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38647.8 LDB: =============== DONE WITH MIGRATION ================ 38647.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42679500 -189.302 -57.581 -445.819 -57.581 73.0259 -62.7078 -445.819 -62.7078 62.6157 GPRESSURE: 42679500 -222.681 -95.9779 -498.651 182.061 114.248 -127.493 -326.264 -228.059 108.818 PRESSAVG: 42679500 36.0339 14.8744 0.297391 14.8744 -65.7052 -33.6517 0.297391 -33.6517 6.53676 GPRESSAVG: 42679500 39.2694 14.3973 0.472911 15.3427 -66.638 -32.0988 -2.49652 -34.0399 5.20175 TIMING: 42679500 CPU: 38647.1, 0.00961932/step Wall: 38647.1, 0.00961932/step, 19.5606 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42679500 1985.7397 10417.2564 6908.1824 96.3851 -81385.3131 576.7386 0.0000 0.0000 24502.3824 -36898.6285 311.3795 -61401.0108 -36717.3988 311.2453 -17.8868 0.1285 350270.4177 -7.7115 -7.3890 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 -341.311 -36.7487 40.3358 -36.7487 2.05219 -325.247 40.3358 -325.247 -442.284 GPRESSURE: 42680000 -231.898 -134.89 154.179 -55.8407 16.1887 -229.442 -106.133 -362.95 -496.547 PRESSAVG: 42680000 -83.8253 -57.2717 75.6081 -57.2717 13.1297 -2.71229 75.6081 -2.71229 10.5682 GPRESSAVG: 42680000 -83.7976 -56.8207 75.2314 -58.2675 13.351 -1.53966 77.6382 -3.96801 10.0797 TIMING: 42680000 CPU: 38651.9, 0.00958942/step Wall: 38651.9, 0.00958942/step, 19.4985 hours remaining, 3932.921875 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: 42680000 1855.8990 10394.8725 6899.3716 89.4240 -81480.7186 730.5325 0.0000 0.0000 24491.5139 -37019.1052 311.2413 -61510.6191 -36835.1783 312.0460 -260.5143 -237.4187 351521.5423 -20.0424 -20.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42680000 PRESSURE: 42680500 -695.088 -57.9105 -26.3521 -57.9105 38.9024 103.4 -26.3521 103.4 566.507 GPRESSURE: 42680500 -635.353 -110.876 -175.804 -149.194 56.1493 -92.9169 158.73 -35.9262 534.298 PRESSAVG: 42680500 -15.4985 -5.00438 9.14818 -5.00438 2.70782 -50.0765 9.14818 -50.0765 1.7332 GPRESSAVG: 42680500 -14.7724 -5.0321 8.26692 -4.30822 3.74835 -50.4336 8.65349 -48.21 0.978533 TIMING: 42680500 CPU: 38656.7, 0.00956775/step Wall: 38656.7, 0.00956775/step, 19.4531 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42680500 1968.8585 10339.3487 6883.6747 91.4839 -81770.1677 755.3605 0.0000 0.0000 24361.7469 -37369.6945 309.5922 -61731.4414 -37199.2252 309.6610 -29.8929 -14.9686 350853.4191 -3.6858 -3.3485 LDB: ============= START OF LOAD BALANCING ============== 38662.7 LDB: ============== END OF LOAD BALANCING =============== 38662.7 LDB: =============== DONE WITH MIGRATION ================ 38662.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38663.1 LDB: Largest compute 2463 load 0.043554 is 13.2% of average load 0.330220 LDB: Average compute 0.012478 is 3.8% of average load 0.330220 LDB: TIME 38663.1 LOAD: AVG 0.33022 MAX 0.353469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38663.1 LOAD: AVG 0.33022 MAX 0.353469 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38663.1 LOAD: AVG 0.33022 MAX 0.349373 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38663.1 LDB: =============== DONE WITH MIGRATION ================ 38663.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42681000 -76.4449 25.0966 -5.5784 25.0966 -680.234 -53.0444 -5.5784 -53.0444 -565.929 GPRESSURE: 42681000 -159.511 -98.8425 54.5788 65.8256 -584.35 -115.568 -97.0044 96.1894 -551.66 PRESSAVG: 42681000 34.6506 20.7624 67.6999 20.7624 -40.774 -44.2349 67.6999 -44.2349 4.49438 GPRESSAVG: 42681000 35.4055 21.8331 67.2403 21.7508 -40.7813 -44.7265 67.062 -44.6551 4.80282 TIMING: 42681000 CPU: 38661.5, 0.00964979/step Wall: 38661.5, 0.00964979/step, 19.6186 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42681000 1905.7671 10515.7837 6872.3473 102.6601 -81495.9827 475.0253 0.0000 0.0000 24182.7687 -37441.6304 307.3178 -61624.3992 -37266.4430 308.3677 -440.8693 -431.8403 350157.1064 -0.5430 -0.1910 PRESSURE: 42681500 89.5718 -265.276 -232.178 -265.276 -167.629 -394.664 -232.178 -394.664 -376.895 GPRESSURE: 42681500 2.21045 -271.024 -247.728 -38.6759 -40.2701 -453.769 -23.1373 -384.323 -283.146 PRESSAVG: 42681500 -43.1911 15.8804 45.9019 15.8804 21.2989 20.1213 45.9019 20.1213 15.4333 GPRESSAVG: 42681500 -43.4362 15.9529 45.3858 15.2854 21.1026 17.4562 46.2427 21.0781 15.0721 TIMING: 42681500 CPU: 38666.4, 0.00965109/step Wall: 38666.4, 0.00965109/step, 19.6199 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42681500 1921.0195 10396.5462 6857.9968 97.0785 -81393.6469 582.0477 0.0000 0.0000 24454.8843 -37084.0738 310.7759 -61538.9582 -36905.2957 311.6380 -151.6509 -107.0686 349068.3583 -2.1530 -2.4205 PRESSURE: 42682000 156.159 84.8812 -70.1638 84.8812 93.5137 34.7483 -70.1638 34.7483 -78.9505 GPRESSURE: 42682000 85.5275 -63.3781 -22.3379 49.0823 76.8972 7.4334 -35.2066 -35.3638 97.0395 PRESSAVG: 42682000 58.8233 10.7432 7.08783 10.7432 3.24357 -16.7527 7.08783 -16.7527 -4.37046 GPRESSAVG: 42682000 60.3875 10.5336 6.51159 11.5931 3.07508 -17.3967 5.07646 -17.5073 -4.25976 TIMING: 42682000 CPU: 38671.2, 0.00962148/step Wall: 38671.2, 0.00962149/step, 19.5583 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42682000 1966.1371 10550.4431 6904.0207 97.9236 -81816.1095 796.8545 0.0000 0.0000 24355.2369 -37145.4936 309.5095 -61500.7305 -36970.6234 309.9930 56.9073 86.4881 349726.6770 19.2321 19.7343 PRESSURE: 42682500 241.509 -227.965 -287.862 -227.965 382.162 232.979 -287.862 232.979 366.376 GPRESSURE: 42682500 387.212 -328.232 -110.091 -192.339 323.261 158.36 -176.885 80.3124 364.768 PRESSAVG: 42682500 -64.9788 -4.86047 39.7175 -4.86047 51.6516 84.5605 39.7175 84.5605 -2.10126 GPRESSAVG: 42682500 -65.2931 -5.53939 39.2296 -5.45804 50.393 82.7547 40.3448 86.0772 -2.05934 TIMING: 42682500 CPU: 38676, 0.00962999/step Wall: 38676, 0.00962999/step, 19.5743 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42682500 1880.3334 10434.1750 6915.0120 88.8592 -81783.4816 728.9337 0.0000 0.0000 24422.2495 -37313.9189 310.3611 -61736.1684 -37127.5154 309.5983 330.0157 358.4137 348482.5776 -5.1428 -5.6531 LDB: ============= START OF LOAD BALANCING ============== 38678.2 LDB: ============== END OF LOAD BALANCING =============== 38678.2 LDB: =============== DONE WITH MIGRATION ================ 38678.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38678.6 LDB: Largest compute 2463 load 0.043249 is 13.1% of average load 0.330862 LDB: Average compute 0.012514 is 3.8% of average load 0.330862 LDB: TIME 38678.6 LOAD: AVG 0.330862 MAX 0.35462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38678.6 LOAD: AVG 0.330862 MAX 0.35462 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38678.6 LOAD: AVG 0.330862 MAX 0.348454 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38678.6 LDB: =============== DONE WITH MIGRATION ================ 38678.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42683000 82.1158 122.696 -95.2423 122.696 -99.4652 467.657 -95.2423 467.657 664.577 GPRESSURE: 42683000 102.833 107.828 65.4634 -90.3716 25.0029 372.414 -153.456 489.642 622.608 PRESSAVG: 42683000 -16.4349 -36.6455 25.3221 -36.6455 29.0092 -3.17081 25.3221 -3.17081 8.7153 GPRESSAVG: 42683000 -16.4027 -35.9775 25.0833 -36.6457 30.3117 -1.26941 23.6935 -2.06029 8.83147 TIMING: 42683000 CPU: 38680.8, 0.00964266/step Wall: 38680.8, 0.00964266/step, 19.5987 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42683000 1888.4975 10338.8297 6803.7984 93.4659 -81428.1504 647.9542 0.0000 0.0000 24304.4423 -37351.1624 308.8640 -61655.6047 -37178.2515 308.5900 215.7424 250.1481 350935.3658 7.0965 7.5801 PRESSURE: 42683500 -44.3572 -66.4382 -0.979196 -66.4382 461.414 21.1159 -0.979196 21.1159 217.089 GPRESSURE: 42683500 -7.68967 102.251 57.5169 -0.256507 538.867 -69.1164 119.598 30.6876 164.588 PRESSAVG: 42683500 -28.9427 -6.91331 -42.4858 -6.91331 26.9863 37.051 -42.4858 37.051 20.6624 GPRESSAVG: 42683500 -29.2429 -6.5295 -42.8613 -6.65517 25.4411 36.1794 -43.1936 37.767 18.4637 TIMING: 42683500 CPU: 38685.6, 0.00953642/step Wall: 38685.6, 0.00953642/step, 19.3815 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42683500 1909.1412 10391.0357 6929.1879 89.4393 -81630.2466 808.4939 0.0000 0.0000 24234.4091 -37268.5395 307.9740 -61502.9486 -37085.4860 308.9470 211.3819 231.9221 349394.5276 6.2353 4.8873 PRESSURE: 42684000 -87.9077 83.85 -208.061 83.85 64.559 -45.6752 -208.061 -45.6752 -3.4558 GPRESSURE: 42684000 54.0042 13.4799 -348.39 64.7778 4.53338 -170.731 -184.399 -163.687 48.0878 PRESSAVG: 42684000 -29.5094 25.1711 -39.9224 25.1711 -4.72714 2.94948 -39.9224 2.94948 -19.5721 GPRESSAVG: 42684000 -29.6447 26.2711 -38.244 26.8798 -2.92847 2.5331 -40.3112 2.06647 -19.6543 TIMING: 42684000 CPU: 38690.4, 0.00959689/step Wall: 38690.4, 0.00959689/step, 19.503 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42684000 1919.3294 10500.9831 6851.2499 82.9742 -81723.7076 756.1680 0.0000 0.0000 24421.8712 -37191.1317 310.3563 -61613.0030 -37004.5415 308.6856 -8.9348 35.5418 349099.4872 -17.9362 -17.4091 LDB: ============= START OF LOAD BALANCING ============== 38693.5 LDB: ============== END OF LOAD BALANCING =============== 38693.5 LDB: =============== DONE WITH MIGRATION ================ 38693.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38693.9 LDB: Largest compute 77 load 0.049666 is 15.0% of average load 0.331307 LDB: Average compute 0.012483 is 3.8% of average load 0.331307 LDB: TIME 38693.9 LOAD: AVG 0.331307 MAX 0.359696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38693.9 LOAD: AVG 0.331307 MAX 0.359696 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38693.9 LOAD: AVG 0.331307 MAX 0.350969 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38693.9 LDB: =============== DONE WITH MIGRATION ================ 38693.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42684500 -205.086 -110.055 -148.462 -110.055 -481.023 212.616 -148.462 212.616 -154.19 GPRESSURE: 42684500 -252.436 -104.766 -115.131 -171.194 -521.151 329.652 -86.3645 105.452 -18.9416 PRESSAVG: 42684500 6.13283 -2.76786 -40.2065 -2.76786 20.9396 14.5289 -40.2065 14.5289 6.72688 GPRESSAVG: 42684500 5.37415 -2.98147 -38.8519 -2.93034 21.8411 16.3858 -40.2342 13.2547 6.72631 TIMING: 42684500 CPU: 38695.2, 0.00970504/step Wall: 38695.2, 0.00970505/step, 19.7215 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42684500 1875.6567 10544.9081 6961.0626 86.7085 -81478.7812 606.1217 0.0000 0.0000 24139.7606 -37264.5630 306.7712 -61404.3236 -37084.7916 309.2894 -280.0993 -264.1761 349936.6214 11.2664 11.3139 WRITING COORDINATES TO DCD FILE AT STEP 42685000 WRITING COORDINATES TO RESTART FILE AT STEP 42685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42685000 645.826 -295.665 318.727 -295.665 349.237 59.0037 318.727 59.0037 451.034 GPRESSURE: 42685000 580.683 -462.431 144.745 -404.64 399.5 257.705 325.306 73.701 484.336 PRESSAVG: 42685000 82.0241 -42.0238 -20.3815 -42.0238 -61.3672 -12.6662 -20.3815 -12.6662 -18.0957 GPRESSAVG: 42685000 82.9 -41.6947 -21.132 -44.6545 -63.9908 -15.1709 -16.9616 -12.4693 -17.9997 TIMING: 42685000 CPU: 38700.1, 0.00965222/step Wall: 38700.1, 0.00965222/step, 19.6128 hours remaining, 3932.921875 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: 42685000 1856.3479 10510.0277 6912.4024 93.1238 -81322.9176 571.5062 0.0000 0.0000 24266.1369 -37113.3727 308.3772 -61379.5096 -36930.1267 309.8319 482.0322 488.1729 349811.1347 0.8537 0.3032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42685000 WRITING VELOCITIES TO RESTART FILE AT STEP 42685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42685500 -219.146 237.466 194.469 237.466 -299.999 354.921 194.469 354.921 455.302 GPRESSURE: 42685500 -66.939 450.628 105.614 185.299 -247.397 216.159 77.9753 237.103 406.026 PRESSAVG: 42685500 63.5122 -44.3379 70.3338 -44.3379 -56.283 41.4473 70.3338 41.4473 -3.59351 GPRESSAVG: 42685500 65.1712 -43.3189 70.5992 -45.9601 -56.8412 40.5798 66.0666 41.9532 -3.06968 TIMING: 42685500 CPU: 38704.9, 0.00962895/step Wall: 38704.9, 0.00962895/step, 19.5642 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42685500 1912.5265 10469.6893 6808.2929 99.4598 -81270.0501 644.0525 0.0000 0.0000 24336.2197 -36999.8095 309.2678 -61336.0292 -36825.5167 310.1163 -21.2809 30.5633 350447.9626 1.2119 1.7534 LDB: ============= START OF LOAD BALANCING ============== 38709 LDB: ============== END OF LOAD BALANCING =============== 38709 LDB: =============== DONE WITH MIGRATION ================ 38709 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38709.4 LDB: Largest compute 77 load 0.046541 is 14.1% of average load 0.329473 LDB: Average compute 0.012420 is 3.8% of average load 0.329473 LDB: TIME 38709.4 LOAD: AVG 0.329473 MAX 0.353393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38709.4 LOAD: AVG 0.329473 MAX 0.353393 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38709.4 LOAD: AVG 0.329473 MAX 0.347163 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38709.4 LDB: =============== DONE WITH MIGRATION ================ 38709.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42686000 -220.881 162.296 73.3133 162.296 -134.965 67.3776 73.3133 67.3776 -33.4815 GPRESSURE: 42686000 -170.738 197.569 -48.2536 120.711 -61.8033 26.7494 20.6831 67.4835 -61.7852 PRESSAVG: 42686000 -11.7423 -12.5178 11.1133 -12.5178 -51.0104 32.7281 11.1133 32.7281 30.4249 GPRESSAVG: 42686000 -10.4385 -12.123 10.2303 -12.4879 -50.6076 34.2757 13.594 31.7484 31.5204 TIMING: 42686000 CPU: 38709.7, 0.00963065/step Wall: 38709.7, 0.00963065/step, 19.5663 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42686000 1866.7506 10471.8573 6855.3023 93.6212 -81143.9288 576.9016 0.0000 0.0000 24368.2123 -36911.2835 309.6744 -61279.4958 -36736.2157 310.7300 -129.7758 -98.1088 351369.5846 -10.7760 -9.8419 PRESSURE: 42686500 376.911 -318.694 16.841 -318.694 300.301 80.9019 16.841 80.9019 -195.841 GPRESSURE: 42686500 433.464 -78.8915 -57.3209 -371.027 206.5 331.685 88.7104 69.1601 -35.9898 PRESSAVG: 42686500 29.6069 -45.1266 -61.8306 -45.1266 42.7836 7.5157 -61.8306 7.5157 7.60017 GPRESSAVG: 42686500 29.3248 -45.2468 -61.8772 -46.2937 40.9334 7.67645 -62.7525 6.77478 7.58193 TIMING: 42686500 CPU: 38714.5, 0.00957109/step Wall: 38714.5, 0.0095711/step, 19.4439 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42686500 1868.3743 10420.7562 6869.4001 96.7459 -81699.2578 789.6841 0.0000 0.0000 24538.7663 -37115.5310 311.8418 -61654.2973 -36949.7094 309.6898 160.4568 201.3246 348981.6549 26.6636 25.9467 PRESSURE: 42687000 586.736 -224.024 -153.564 -224.024 342.338 66.9658 -153.564 66.9658 -612.321 GPRESSURE: 42687000 423.57 -122.043 -261.986 -295.447 382.67 66.5945 -146.61 25.5116 -491.831 PRESSAVG: 42687000 4.38516 -59.2516 14.5788 -59.2516 -3.03231 -13.2893 14.5788 -13.2893 -15.7119 GPRESSAVG: 42687000 4.26986 -58.8268 13.33 -57.9457 -3.75254 -14.3613 14.4241 -13.0484 -16.1899 TIMING: 42687000 CPU: 38719.3, 0.00961736/step Wall: 38719.3, 0.00961736/step, 19.5366 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42687000 1924.7650 10468.8177 6818.0644 90.4773 -81351.3334 747.7339 0.0000 0.0000 24357.0351 -36944.4401 309.5324 -61301.4752 -36760.7820 310.0229 105.5842 104.8029 351193.9851 -4.7863 -5.2242 LDB: ============= START OF LOAD BALANCING ============== 38724.4 LDB: ============== END OF LOAD BALANCING =============== 38724.4 LDB: =============== DONE WITH MIGRATION ================ 38724.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38724.8 LDB: Largest compute 77 load 0.045699 is 13.8% of average load 0.330889 LDB: Average compute 0.012478 is 3.8% of average load 0.330889 LDB: TIME 38724.8 LOAD: AVG 0.330889 MAX 0.358751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38724.8 LOAD: AVG 0.330889 MAX 0.358751 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38724.8 LOAD: AVG 0.330889 MAX 0.350036 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38724.8 LDB: =============== DONE WITH MIGRATION ================ 38724.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42687500 -101.536 -36.3817 -12.9953 -36.3817 146.522 44.3545 -12.9953 44.3545 634.628 GPRESSURE: 42687500 2.16183 -69.4482 30.294 83.5742 142.621 1.41881 -181.393 317.696 549.551 PRESSAVG: 42687500 20.5122 -27.2474 -14.9142 -27.2474 60.1 -18.6567 -14.9142 -18.6567 -2.85965 GPRESSAVG: 42687500 21.4104 -28.7219 -12.8823 -26.7081 58.492 -17.5805 -17.6546 -17.8242 -2.05567 TIMING: 42687500 CPU: 38724.1, 0.00971412/step Wall: 38724.1, 0.00971412/step, 19.7318 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42687500 1890.0620 10515.6818 6853.9299 86.8792 -81280.8520 489.9993 0.0000 0.0000 24525.5306 -36918.7694 311.6736 -61444.3000 -36731.3149 310.9200 226.5378 231.4445 348856.2567 25.9175 25.9489 PRESSURE: 42688000 281.61 -58.2347 41.8833 -58.2347 29.6361 418.088 41.8833 418.088 -7.77386 GPRESSURE: 42688000 282.548 -67.5642 63.4576 126.794 140.617 415.38 45.4231 55.1811 15.6008 PRESSAVG: 42688000 47.3571 2.58676 -22.4043 2.58676 -30.6279 12.0144 -22.4043 12.0144 -3.16309 GPRESSAVG: 42688000 47.3811 3.21364 -24.856 2.68598 -31.1485 10.3283 -20.6404 13.7693 -3.77145 TIMING: 42688000 CPU: 38729, 0.00967426/step Wall: 38729, 0.00967426/step, 19.6495 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42688000 1837.5138 10457.4622 6883.6550 88.8363 -81591.3673 648.9611 0.0000 0.0000 24394.4306 -37280.5082 310.0076 -61674.9388 -37105.2915 309.7964 101.1574 146.2555 349486.0494 4.5220 4.1537 PRESSURE: 42688500 185.878 -2.16378 32.0738 -2.16378 -244.479 -210.936 32.0738 -210.936 362.387 GPRESSURE: 42688500 238.523 50.5123 -8.39416 160.386 -141.111 -97.9168 38.3101 -358.657 273.437 PRESSAVG: 42688500 39.4505 -60.0161 -65.5427 -60.0161 22.8048 -3.26885 -65.5427 -3.26885 32.6995 GPRESSAVG: 42688500 41.3072 -62.1308 -64.0978 -58.8235 23.0134 -2.03982 -64.5789 -3.80904 31.8125 TIMING: 42688500 CPU: 38733.8, 0.00971722/step Wall: 38733.8, 0.00971722/step, 19.7354 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42688500 1943.3900 10440.3892 6889.5528 97.9690 -81636.1051 779.1918 0.0000 0.0000 24495.1966 -36990.4156 311.2881 -61485.6122 -36811.2844 310.1000 101.2621 123.6163 350834.7380 31.6516 32.0443 LDB: ============= START OF LOAD BALANCING ============== 38739.8 LDB: ============== END OF LOAD BALANCING =============== 38739.8 LDB: =============== DONE WITH MIGRATION ================ 38739.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38740.2 LDB: Largest compute 77 load 0.045125 is 13.7% of average load 0.329972 LDB: Average compute 0.012466 is 3.8% of average load 0.329972 LDB: TIME 38740.2 LOAD: AVG 0.329972 MAX 0.352076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38740.2 LOAD: AVG 0.329972 MAX 0.352076 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38740.2 LOAD: AVG 0.329972 MAX 0.345814 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38740.2 LDB: =============== DONE WITH MIGRATION ================ 38740.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42689000 -37.6861 -108.061 94.0906 -108.061 34.184 -313.049 94.0906 -313.049 -110.172 GPRESSURE: 42689000 32.6235 -242.953 7.90164 6.47879 80.806 -268.035 12.4736 -384.151 -138.73 PRESSAVG: 42689000 -17.8458 -2.62205 2.8614 -2.62205 26.2453 -108.789 2.8614 -108.789 4.33764 GPRESSAVG: 42689000 -19.1772 -1.43664 2.33073 -0.91373 25.4728 -109.73 2.48485 -107.381 6.11433 TIMING: 42689000 CPU: 38738.6, 0.00960092/step Wall: 38738.6, 0.00960092/step, 19.4979 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42689000 1934.1909 10514.0278 6888.4726 85.5038 -81393.8099 681.3276 0.0000 0.0000 24442.1993 -36848.0879 310.6146 -61290.2872 -36678.3275 311.3566 -37.8913 -8.4333 348952.5225 4.2457 4.1367 PRESSURE: 42689500 -325.984 -471.241 9.65877 -471.241 -296.24 261.657 9.65877 261.657 -265.566 GPRESSURE: 42689500 -414.934 -408.75 10.8977 -274.795 -158.796 162.167 201.934 227.727 -251.68 PRESSAVG: 42689500 -9.57887 -6.80333 2.59323 -6.80333 25.0693 -29.8107 2.59323 -29.8107 9.44018 GPRESSAVG: 42689500 -8.77166 -6.48169 1.74341 -7.37953 25.2518 -30.2635 0.867008 -31.2591 7.76594 TIMING: 42689500 CPU: 38743.5, 0.00970097/step Wall: 38743.5, 0.00970097/step, 19.6997 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42689500 1913.8326 10444.4325 6902.6575 95.2678 -81426.7210 496.5066 0.0000 0.0000 24298.7550 -37275.2691 308.7917 -61574.0241 -37096.2928 310.6643 -295.9300 -275.1366 350317.1265 8.3102 8.0820 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 -454.812 -425.432 -83.2935 -425.432 -313.521 170.048 -83.2935 170.048 212.84 GPRESSURE: 42690000 -374.189 -382.111 -83.6113 -484.565 -309.974 179.408 -123.895 94.5036 239.591 PRESSAVG: 42690000 -40.547 -34.0621 -37.4536 -34.0621 9.50185 -10.5038 -37.4536 -10.5038 -10.3011 GPRESSAVG: 42690000 -40.8564 -34.4771 -36.2415 -33.9649 9.87802 -10.5155 -37.9795 -10.0454 -9.93923 TIMING: 42690000 CPU: 38748.3, 0.00966625/step Wall: 38748.3, 0.00966625/step, 19.6279 hours remaining, 3932.921875 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: 42690000 1911.4184 10304.7013 6916.6163 89.3086 -81730.7092 639.8361 0.0000 0.0000 24611.3202 -37257.5083 312.7639 -61868.8285 -37077.0519 309.3695 -185.1640 -148.1906 349236.8397 -13.7821 -13.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42690000 PRESSURE: 42690500 152.228 -24.1725 -278.783 -24.1725 207.909 40.9699 -278.783 40.9699 266.161 GPRESSURE: 42690500 249.505 56.1429 -362.929 -101.225 279.098 -0.826677 -272.521 81.7984 234.284 PRESSAVG: 42690500 -4.18624 -31.2107 -45.8769 -31.2107 2.5603 -54.5215 -45.8769 -54.5215 18.5737 GPRESSAVG: 42690500 -4.95518 -32.164 -48.0181 -31.6137 2.36174 -55.7332 -46.1117 -52.1431 17.6121 TIMING: 42690500 CPU: 38753.2, 0.00969332/step Wall: 38753.2, 0.00969332/step, 19.6815 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42690500 1904.0025 10342.1140 6870.1288 94.4606 -81519.6295 638.1321 0.0000 0.0000 24443.2688 -37227.5227 310.6282 -61670.7915 -37043.7458 309.6619 208.7660 254.2955 349910.7051 5.6493 5.0062 LDB: ============= START OF LOAD BALANCING ============== 38755.4 LDB: ============== END OF LOAD BALANCING =============== 38755.4 LDB: =============== DONE WITH MIGRATION ================ 38755.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38755.7 LDB: Largest compute 77 load 0.043610 is 13.2% of average load 0.330527 LDB: Average compute 0.012461 is 3.8% of average load 0.330527 LDB: TIME 38755.7 LOAD: AVG 0.330527 MAX 0.35782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38755.7 LOAD: AVG 0.330527 MAX 0.35782 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38755.8 LOAD: AVG 0.330527 MAX 0.350159 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38755.8 LDB: =============== DONE WITH MIGRATION ================ 38755.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42691000 -159.454 -155.009 84.7836 -155.009 -280.262 195.236 84.7836 195.236 -261.908 GPRESSURE: 42691000 17.6772 -186.592 47.6433 -15.698 -367.384 298.504 -55.521 39.1917 -335.971 PRESSAVG: 42691000 -7.18199 19.3115 -13.8241 19.3115 -10.7742 10.4379 -13.8241 10.4379 -5.961 GPRESSAVG: 42691000 -6.64786 17.51 -14.8166 20.399 -11.7314 9.98676 -14.7853 11.7177 -5.59068 TIMING: 42691000 CPU: 38758, 0.00969739/step Wall: 38758, 0.00969739/step, 19.6884 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42691000 1932.3088 10425.7085 6882.5782 99.6299 -81420.2629 594.7115 0.0000 0.0000 24357.4447 -37127.8813 309.5376 -61485.3260 -36953.1803 309.2850 -233.8746 -228.5591 350997.7076 -7.9724 -7.9900 PRESSURE: 42691500 -114.583 277.464 -217.955 277.464 17.2268 -81.7078 -217.955 -81.7078 339.115 GPRESSURE: 42691500 -38.3748 234.613 -49.1842 152.607 26.5922 -81.8303 -164.428 -195.135 379.05 PRESSAVG: 42691500 13.5729 10.6295 -52.5537 10.6295 10.1361 23.2759 -52.5537 23.2759 15.7367 GPRESSAVG: 42691500 14.8488 10.6107 -50.3812 10.0901 8.29533 22.7138 -52.8166 22.5039 15.0094 TIMING: 42691500 CPU: 38762.8, 0.00961476/step Wall: 38762.8, 0.00961476/step, 19.5193 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42691500 1922.9791 10422.9923 6850.6295 82.6854 -81497.5512 722.3142 0.0000 0.0000 24204.1976 -37291.7530 307.5901 -61495.9507 -37126.1445 309.5006 80.5862 122.4223 349745.6552 13.1486 12.7178 PRESSURE: 42692000 -364.435 -22.2586 -4.37472 -22.2586 -1054.29 129.953 -4.37472 129.953 -87.5451 GPRESSURE: 42692000 -454.591 -56.524 105.464 -116.312 -854.366 318.718 -106.457 197.203 -119.431 PRESSAVG: 42692000 23.3599 9.8243 -21.2046 9.8243 -34.3591 39.6392 -21.2046 39.6392 -4.38733 GPRESSAVG: 42692000 23.5476 9.74587 -20.3558 10.1663 -34.9142 40.6411 -22.5699 39.5753 -3.40155 TIMING: 42692000 CPU: 38767.7, 0.00970676/step Wall: 38767.7, 0.00970676/step, 19.7047 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42692000 1929.7548 10368.9626 6879.6781 82.8835 -81029.4628 482.4721 0.0000 0.0000 24057.6963 -37228.0153 305.7283 -61285.7116 -37059.3826 308.7846 -502.0897 -476.1292 351309.1922 -5.1288 -4.9227 LDB: ============= START OF LOAD BALANCING ============== 38770.8 LDB: ============== END OF LOAD BALANCING =============== 38770.8 LDB: =============== DONE WITH MIGRATION ================ 38770.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38771.2 LDB: Largest compute 77 load 0.046178 is 14.0% of average load 0.329226 LDB: Average compute 0.012463 is 3.8% of average load 0.329226 LDB: TIME 38771.2 LOAD: AVG 0.329226 MAX 0.354878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38771.2 LOAD: AVG 0.329226 MAX 0.354878 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38771.2 LOAD: AVG 0.329226 MAX 0.348797 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38771.2 LDB: =============== DONE WITH MIGRATION ================ 38771.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42692500 -416.878 -380.587 -138.757 -380.587 -259.8 28.0114 -138.757 28.0114 -491.003 GPRESSURE: 42692500 -484.859 -471.759 -7.16387 -143.995 -274.821 84.3075 -249.173 113.332 -418.345 PRESSAVG: 42692500 -10.6805 53.137 2.59709 53.137 40.8712 0.115654 2.59709 0.115654 2.67006 GPRESSAVG: 42692500 -10.1816 52.994 0.934632 53.6208 40.838 2.39889 3.35367 -0.0603692 3.53357 TIMING: 42692500 CPU: 38772.5, 0.0096845/step Wall: 38772.5, 0.0096845/step, 19.6582 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42692500 1851.4384 10433.5490 6845.0938 86.8569 -81250.3961 522.2331 0.0000 0.0000 24305.5553 -37205.6695 308.8782 -61511.2248 -37027.0885 309.8934 -389.2271 -392.6750 350428.2344 10.9536 11.3967 PRESSURE: 42693000 117.506 -51.4174 -90.8497 -51.4174 -606.367 38.9059 -90.8497 38.9059 -36.2081 GPRESSURE: 42693000 5.08934 162.348 -156.806 -80.1594 -524.815 127.98 35.5778 25.0356 79.1811 PRESSAVG: 42693000 -23.1169 5.76325 -70.1381 5.76325 -31.8507 39.4234 -70.1381 39.4234 -40.6082 GPRESSAVG: 42693000 -22.3503 6.32891 -69.178 5.36944 -31.8896 40.2745 -71.2111 40.8608 -41.0484 TIMING: 42693000 CPU: 38777.3, 0.00963869/step Wall: 38777.3, 0.00963869/step, 19.5639 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42693000 1925.0961 10653.7681 6865.4887 89.2406 -81429.4622 524.8352 0.0000 0.0000 24350.5780 -37020.4556 309.4503 -61371.0336 -36850.6910 309.9683 -175.0232 -146.8483 348597.1880 -31.8586 -31.7628 PRESSURE: 42693500 -363.165 -62.2239 224.009 -62.2239 -112.73 81.8663 224.009 81.8663 -634.481 GPRESSURE: 42693500 -325.43 -8.16199 114.727 -74.2504 -230.462 65.4792 278.183 30.5035 -491.513 PRESSAVG: 42693500 5.8072 37.5916 -8.75257 37.5916 -28.7743 46.5953 -8.75257 46.5953 22.5482 GPRESSAVG: 42693500 7.4148 38.2434 -7.35728 38.7296 -29.5726 47.9627 -10.4176 45.2808 23.7795 TIMING: 42693500 CPU: 38782.1, 0.009619/step Wall: 38782.1, 0.009619/step, 19.5226 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42693500 1966.6133 10455.7270 6870.5506 97.9083 -81441.1233 644.5864 0.0000 0.0000 24466.4410 -36939.2967 310.9227 -61405.7377 -36763.5832 310.3760 -370.1255 -349.1351 350443.5877 -0.1397 0.5406 LDB: ============= START OF LOAD BALANCING ============== 38786.3 LDB: ============== END OF LOAD BALANCING =============== 38786.3 LDB: =============== DONE WITH MIGRATION ================ 38786.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38786.7 LDB: Largest compute 78 load 0.045743 is 13.8% of average load 0.331818 LDB: Average compute 0.012478 is 3.8% of average load 0.331818 LDB: TIME 38786.7 LOAD: AVG 0.331818 MAX 0.354107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38786.7 LOAD: AVG 0.331818 MAX 0.354107 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38786.7 LOAD: AVG 0.331818 MAX 0.351223 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38786.7 LDB: =============== DONE WITH MIGRATION ================ 38786.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42694000 -557.853 -9.35434 -174.919 -9.35434 -299.741 -232.911 -174.919 -232.911 -225.365 GPRESSURE: 42694000 -731.146 12.9271 -178.627 -206.656 -233.602 -148.212 -78.8947 -173.43 -143.449 PRESSAVG: 42694000 27.7535 23.4044 -32.5164 23.4044 -18.7968 30.1255 -32.5164 30.1255 18.8018 GPRESSAVG: 42694000 27.9515 25.069 -34.2328 22.4324 -18.902 29.1079 -31.4892 29.9206 17.5945 TIMING: 42694000 CPU: 38787, 0.00968026/step Wall: 38787, 0.00968026/step, 19.6456 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42694000 1938.1598 10422.2204 6899.9816 94.1419 -81356.3581 372.4758 0.0000 0.0000 24219.0557 -37410.3229 307.7789 -61629.3786 -37229.8511 310.1032 -360.9866 -369.3989 349901.9466 9.2529 8.8813 PRESSURE: 42694500 -226.304 90.0955 -85.6506 90.0955 -49.6501 -266.555 -85.6506 -266.555 -414.068 GPRESSURE: 42694500 -229.455 -25.3773 25.8131 218.015 39.2279 -281.928 -22.8393 -259.95 -512.848 PRESSAVG: 42694500 24.3669 22.046 -28.0424 22.046 -58.3632 8.13719 -28.0424 8.13719 8.75147 GPRESSAVG: 42694500 25.4185 22.2884 -28.4071 23.5424 -59.9742 8.43117 -29.2691 7.51525 8.29882 TIMING: 42694500 CPU: 38791.8, 0.00963041/step Wall: 38791.8, 0.00963041/step, 19.543 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42694500 1927.3812 10448.3358 6902.7060 99.1624 -81610.2166 464.2096 0.0000 0.0000 24288.1745 -37480.2470 308.6573 -61768.4216 -37302.2519 308.6957 -230.0073 -234.3583 349017.0921 -8.4149 -8.7523 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 100.344 270.394 65.2367 270.394 393.114 141.422 65.2367 141.422 532.077 GPRESSURE: 42695000 120.487 247.005 58.5283 115.953 358.834 205.168 -43.2914 105.674 565.833 PRESSAVG: 42695000 44.9661 21.9003 23.4946 21.9003 -15.5316 30.5571 23.4946 30.5571 -22.1439 GPRESSAVG: 42695000 46.4614 21.8333 23.8897 21.5098 -14.0907 30.3974 22.317 29.6698 -21.0538 TIMING: 42695000 CPU: 38796.6, 0.00960782/step Wall: 38796.6, 0.00960782/step, 19.4959 hours remaining, 3932.921875 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: 42695000 1874.7942 10324.7857 6904.3917 92.1917 -81801.6102 942.3651 0.0000 0.0000 24259.6019 -37403.4800 308.2942 -61663.0819 -37231.4396 308.0538 341.8448 348.3847 350681.8621 2.4302 3.7723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42695000 LDB: ============= START OF LOAD BALANCING ============== 38801.7 LDB: ============== END OF LOAD BALANCING =============== 38801.7 LDB: =============== DONE WITH MIGRATION ================ 38801.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38802.1 LDB: Largest compute 2466 load 0.043102 is 13.1% of average load 0.330151 LDB: Average compute 0.012480 is 3.8% of average load 0.330151 LDB: TIME 38802.1 LOAD: AVG 0.330151 MAX 0.358946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38802.1 LOAD: AVG 0.330151 MAX 0.358946 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38802.1 LOAD: AVG 0.330151 MAX 0.348255 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38802.1 LDB: =============== DONE WITH MIGRATION ================ 38802.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42695500 -583.367 -168.32 117.111 -168.32 -450.753 289.23 117.111 289.23 -428.195 GPRESSURE: 42695500 -569.823 -128.522 -6.72383 -228.555 -310.048 467.349 438.437 69.1217 -454.929 PRESSAVG: 42695500 18.7097 -7.15708 20.1952 -7.15708 21.7989 21.105 20.1952 21.105 4.06928 GPRESSAVG: 42695500 18.0399 -9.19814 20.4526 -6.35862 21.9551 21.7108 20.9958 20.4862 3.2264 TIMING: 42695500 CPU: 38801.4, 0.0096716/step Wall: 38801.4, 0.0096716/step, 19.6239 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42695500 1935.7146 10472.7904 6918.2455 102.7801 -81636.0303 696.9765 0.0000 0.0000 24314.9225 -37194.6008 308.9972 -61509.5232 -37011.1512 308.8049 -487.4387 -444.9333 350363.9887 14.8593 14.4071 PRESSURE: 42696000 257.262 81.704 9.11138 81.704 487.996 133.29 9.11138 133.29 665.983 GPRESSURE: 42696000 386.353 25.242 -117.348 177.396 281.809 181.598 39.103 192.618 773.924 PRESSAVG: 42696000 -25.6236 -20.1027 -4.87727 -20.1027 -4.27153 -26.0739 -4.87727 -26.0739 -5.40961 GPRESSAVG: 42696000 -26.7306 -19.8428 -5.48457 -20.1562 -4.68633 -26.9868 -4.33459 -22.1609 -5.33507 TIMING: 42696000 CPU: 38806.3, 0.00963041/step Wall: 38806.3, 0.00963041/step, 19.539 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42696000 1892.6751 10406.7339 6948.5277 74.9341 -81712.0111 606.6575 0.0000 0.0000 24542.2814 -37240.2015 311.8865 -61782.4829 -37062.3284 308.8736 470.4135 480.6953 349253.5298 -11.7683 -12.2507 PRESSURE: 42696500 342.7 -13.2439 -505.632 -13.2439 463.417 80.2833 -505.632 80.2833 197.044 GPRESSURE: 42696500 444.569 115.699 -251.012 -9.82519 400.741 64.2837 -333.982 50.2929 187.786 PRESSAVG: 42696500 -37.4671 -4.69649 9.00435 -4.69649 97.7599 25.402 9.00435 25.402 20.3943 GPRESSAVG: 42696500 -38.1155 -5.81129 11.2908 -1.59365 96.5021 26.2002 8.81732 26.0276 19.772 TIMING: 42696500 CPU: 38811.1, 0.0096631/step Wall: 38811.1, 0.0096631/step, 19.604 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42696500 1875.7171 10508.5655 6936.4961 93.7637 -81757.7048 790.5614 0.0000 0.0000 24476.8796 -37075.7214 311.0554 -61552.6010 -36890.9603 309.7779 334.3870 344.3654 348664.9705 26.8957 26.0529 LDB: ============= START OF LOAD BALANCING ============== 38817.1 LDB: ============== END OF LOAD BALANCING =============== 38817.1 LDB: =============== DONE WITH MIGRATION ================ 38817.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38817.5 LDB: Largest compute 77 load 0.044092 is 13.3% of average load 0.330906 LDB: Average compute 0.012492 is 3.8% of average load 0.330906 LDB: TIME 38817.5 LOAD: AVG 0.330906 MAX 0.351262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38817.5 LOAD: AVG 0.330906 MAX 0.351262 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38817.5 LOAD: AVG 0.330906 MAX 0.349732 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38817.5 LDB: =============== DONE WITH MIGRATION ================ 38817.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42697000 -33.0448 -139.607 157.211 -139.607 310.12 -283.069 157.211 -283.069 -689.86 GPRESSURE: 42697000 -165.431 -317.693 50.8971 113.332 379.344 -345.174 227.669 -228.772 -584.563 PRESSAVG: 42697000 -57.8025 -15.4714 -11.6829 -15.4714 63.2213 -9.28881 -11.6829 -9.28881 -7.52837 GPRESSAVG: 42697000 -58.5739 -15.2196 -13.2814 -14.4889 64.0784 -10.2851 -12.2539 -8.61116 -6.7353 TIMING: 42697000 CPU: 38815.9, 0.00964777/step Wall: 38815.9, 0.00964777/step, 19.5716 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42697000 1933.0539 10375.8153 6923.2871 98.6310 -81340.0655 538.8159 0.0000 0.0000 24480.9642 -36989.4982 311.1073 -61470.4624 -36800.5604 310.3587 -137.5952 -123.5499 351013.4862 -0.7032 -0.4102 PRESSURE: 42697500 -276.615 208.449 -243.765 208.449 -356.165 153.995 -243.765 153.995 97.4052 GPRESSURE: 42697500 -161.559 177.895 -233.482 67.4251 -304.898 188.101 33.1822 114.061 45.9113 PRESSAVG: 42697500 -38.4886 -33.853 -35.0429 -33.853 39.2473 -17.1198 -35.0429 -17.1198 14.8935 GPRESSAVG: 42697500 -36.6739 -34.8354 -35.2395 -34.2671 39.1547 -16.7486 -36.346 -17.4164 16.0877 TIMING: 42697500 CPU: 38820.7, 0.00962763/step Wall: 38820.7, 0.00962763/step, 19.5294 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42697500 1859.6735 10551.8549 6928.9568 91.2036 -81700.0710 815.5805 0.0000 0.0000 24394.7631 -37058.0388 310.0118 -61452.8018 -36888.3128 311.1382 -178.4581 -140.1819 350304.1951 5.2174 6.1895 PRESSURE: 42698000 -43.6593 248.776 267.548 248.776 -428.11 48.9973 267.548 48.9973 -390.434 GPRESSURE: 42698000 -50.6996 49.3955 327.385 477.649 -379.941 46.4525 183.65 79.6323 -384.12 PRESSAVG: 42698000 -58.2963 -28.7499 25.3936 -28.7499 51.7451 30.6432 25.3936 30.6432 18.5223 GPRESSAVG: 42698000 -60.7322 -30.3227 24.2195 -26.2857 49.8957 32.2158 26.8322 31.2778 18.8757 TIMING: 42698000 CPU: 38825.5, 0.00960974/step Wall: 38825.5, 0.00960974/step, 19.4918 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42698000 1911.9311 10410.9038 6831.2399 95.5368 -81389.7466 634.2580 0.0000 0.0000 24459.9210 -37045.9559 310.8399 -61505.8769 -36858.7160 310.7234 -287.4012 -271.5868 350242.2389 3.9904 2.6797 PRESSURE: 42698500 -479.831 54.7209 323.227 54.7209 95.1728 -183.963 323.227 -183.963 -801.829 GPRESSURE: 42698500 -413.432 129.019 318.302 78.5271 57.4347 -106.324 144.399 -209.374 -747.105 PRESSAVG: 42698500 -53.282 -13.4823 -12.5603 -13.4823 32.1647 -8.41627 -12.5603 -8.41627 -1.46299 GPRESSAVG: 42698500 -53.3347 -13.866 -13.2054 -9.81352 30.203 -10.577 -11.7234 -9.96012 -2.79242 TIMING: 42698500 CPU: 38830.4, 0.00965076/step Wall: 38830.4, 0.00965076/step, 19.5736 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42698500 1953.2810 10485.4912 6907.7451 93.1159 -81331.5449 490.9978 0.0000 0.0000 24339.5771 -37061.3370 309.3105 -61400.9141 -36882.1498 309.8655 -395.4960 -367.7005 350696.2500 -7.5268 -8.6414 LDB: ============= START OF LOAD BALANCING ============== 38832.5 LDB: ============== END OF LOAD BALANCING =============== 38832.5 LDB: =============== DONE WITH MIGRATION ================ 38832.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38832.9 LDB: Largest compute 2464 load 0.047183 is 14.3% of average load 0.330583 LDB: Average compute 0.012521 is 3.8% of average load 0.330583 LDB: TIME 38832.9 LOAD: AVG 0.330583 MAX 0.355069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38832.9 LOAD: AVG 0.330583 MAX 0.355069 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38832.9 LOAD: AVG 0.330583 MAX 0.350056 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38832.9 LDB: =============== DONE WITH MIGRATION ================ 38832.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42699000 -47.0672 230.947 -311.285 230.947 97.6484 -264.575 -311.285 -264.575 -34.5605 GPRESSURE: 42699000 -62.1942 268.887 -165.019 244.309 121.635 -199.446 -167.673 -134.983 56.8887 PRESSAVG: 42699000 14.9563 -71.1592 -49.2864 -71.1592 -33.7763 -39.2586 -49.2864 -39.2586 -15.7963 GPRESSAVG: 42699000 15.6057 -72.5247 -49.5289 -71.5983 -34.2447 -39.2321 -47.8306 -37.0383 -16.2114 TIMING: 42699000 CPU: 38835.2, 0.00963842/step Wall: 38835.2, 0.00963842/step, 19.5472 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42699000 1869.9030 10280.9319 6854.5432 94.2689 -81470.5093 808.4240 0.0000 0.0000 24532.5107 -37029.9276 311.7623 -61562.4383 -36843.8030 310.0405 5.3403 38.7763 351417.7361 -11.5388 -11.6168 PRESSURE: 42699500 -198.584 -335.673 91.7477 -335.673 -550.209 37.9956 91.7477 37.9956 79.7132 GPRESSURE: 42699500 -191.095 -116.964 54.8631 -363.012 -497.185 13.7398 211.596 117.917 88.1935 PRESSAVG: 42699500 -2.95633 -57.6688 19.8341 -57.6688 -23.8142 -20.7926 19.8341 -20.7926 27.414 GPRESSAVG: 42699500 -3.46737 -56.7596 20.8741 -58.3198 -24.0746 -22.1647 18.6534 -22.4569 27.0688 TIMING: 42699500 CPU: 38840, 0.00966013/step Wall: 38840, 0.00966013/step, 19.5899 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42699500 1889.6023 10457.3532 6898.1029 91.4604 -81391.2108 576.1405 0.0000 0.0000 24401.3238 -37077.2277 310.0952 -61478.5515 -36903.9455 309.9419 -223.0266 -200.0286 348950.8288 0.2145 -0.1577 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 -591.827 77.411 -408.746 77.411 -573.453 71.399 -408.746 71.399 -50.2097 GPRESSURE: 42700000 -620.437 30.0809 -368.02 202.486 -548.53 24.9719 -344.804 347.837 29.7865 PRESSAVG: 42700000 18.4413 5.96068 -70.7091 5.96068 -31.6543 -7.23243 -70.7091 -7.23243 -5.33015 GPRESSAVG: 42700000 17.8424 4.88512 -70.999 5.065 -30.686 -6.65923 -69.6799 -4.14672 -5.03013 TIMING: 42700000 CPU: 38844.8, 0.00967186/step Wall: 38844.8, 0.00967186/step, 19.6124 hours remaining, 3932.921875 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: 42700000 1963.0858 10452.1841 6862.3705 93.2651 -81357.9228 563.8509 0.0000 0.0000 24538.2956 -36884.8707 311.8359 -61423.1664 -36703.7682 310.1098 -405.1634 -379.7266 349673.7301 -6.1810 -5.9579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42700000 LDB: ============= START OF LOAD BALANCING ============== 38848 LDB: ============== END OF LOAD BALANCING =============== 38848 LDB: =============== DONE WITH MIGRATION ================ 38848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38848.4 LDB: Largest compute 2464 load 0.042039 is 12.8% of average load 0.329643 LDB: Average compute 0.012447 is 3.8% of average load 0.329643 LDB: TIME 38848.4 LOAD: AVG 0.329643 MAX 0.354616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38848.4 LOAD: AVG 0.329643 MAX 0.354616 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38848.4 LOAD: AVG 0.329643 MAX 0.348838 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38848.4 LDB: =============== DONE WITH MIGRATION ================ 38848.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42700500 -586.177 -98.5788 -351.157 -98.5788 2.3133 -371.822 -351.157 -371.822 -8.61952 GPRESSURE: 42700500 -426.83 -209.305 -338.456 -138.441 81.7042 -364.207 -182.89 -453.407 -179.153 PRESSAVG: 42700500 42.3714 -24.8067 -61.802 -24.8067 -29.5678 42.9291 -61.802 42.9291 21.6272 GPRESSAVG: 42700500 41.7709 -25.8922 -62.537 -23.5468 -29.0435 42.1213 -60.6897 42.2776 22.2637 TIMING: 42700500 CPU: 38849.7, 0.00964814/step Wall: 38849.7, 0.00964814/step, 19.5629 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42700500 1923.4823 10338.0698 6884.3318 83.9776 -81125.8722 431.3883 0.0000 0.0000 24622.7931 -36841.8293 312.9097 -61464.6224 -36657.7598 311.5035 -197.4945 -174.7595 351762.2952 11.4770 11.6637 PRESSURE: 42701000 -94.0802 103.684 -216.241 103.684 66.4002 -108.247 -216.241 -108.247 -4.50705 GPRESSURE: 42701000 -210.81 8.78889 -250.2 68.6879 84.5749 -133.34 -184.569 82.0832 125.257 PRESSAVG: 42701000 44.8485 -29.7099 20.5497 -29.7099 6.10569 29.8279 20.5497 29.8279 35.3645 GPRESSAVG: 42701000 44.4331 -30.647 17.1882 -30.7602 5.89758 28.5905 21.2872 30.146 35.3709 TIMING: 42701000 CPU: 38854.5, 0.00962011/step Wall: 38854.5, 0.00962011/step, 19.5048 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42701000 1884.6311 10505.8626 6893.6215 83.2055 -81189.7323 497.4403 0.0000 0.0000 24383.2042 -36941.7672 309.8649 -61324.9713 -36775.7413 310.7386 -10.7290 -0.3258 350769.4918 28.7729 28.5672 PRESSURE: 42701500 46.7756 -27.8956 -249.267 -27.8956 65.5784 123.46 -249.267 123.46 -213.446 GPRESSURE: 42701500 20.6896 124.351 -76.4497 -100.406 62.9095 147.568 -447.168 79.6496 -70.6117 PRESSAVG: 42701500 -25.9455 -19.4899 40.7768 -19.4899 43.7133 -4.73112 40.7768 -4.73112 -11.8003 GPRESSAVG: 42701500 -25.2554 -20.6034 41.5282 -18.6792 44.8656 -4.25791 43.0095 -4.24294 -10.5962 TIMING: 42701500 CPU: 38859.3, 0.009665/step Wall: 38859.3, 0.00966499/step, 19.5944 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42701500 1832.0078 10484.7741 6886.6007 94.5596 -81293.1562 633.4374 0.0000 0.0000 24218.8660 -37142.9106 307.7765 -61361.7766 -36966.9122 310.3934 -33.6974 4.3292 351361.8580 1.9892 3.0047 LDB: ============= START OF LOAD BALANCING ============== 38863.4 LDB: ============== END OF LOAD BALANCING =============== 38863.4 LDB: =============== DONE WITH MIGRATION ================ 38863.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38863.8 LDB: Largest compute 116 load 0.041626 is 12.6% of average load 0.329446 LDB: Average compute 0.012466 is 3.8% of average load 0.329446 LDB: TIME 38863.8 LOAD: AVG 0.329446 MAX 0.349882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38863.8 LOAD: AVG 0.329446 MAX 0.349882 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38863.8 LOAD: AVG 0.329446 MAX 0.348817 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38863.8 LDB: =============== DONE WITH MIGRATION ================ 38863.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42702000 -300.268 -212.129 -66.8206 -212.129 465.872 14.9584 -66.8206 14.9584 -299.225 GPRESSURE: 42702000 -162.261 -239.66 6.06412 -72.2771 389.42 -5.97739 -116.411 15.6397 -264.829 PRESSAVG: 42702000 66.6554 -20.714 -0.870031 -20.714 9.68404 -12.5961 -0.870031 -12.5961 -8.93004 GPRESSAVG: 42702000 67.083 -21.4106 -1.31012 -19.5713 10.3581 -13.6682 -1.42267 -14.1402 -9.51489 TIMING: 42702000 CPU: 38864.1, 0.00965232/step Wall: 38864.1, 0.00965232/step, 19.5674 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42702000 1906.2946 10502.3024 6904.1985 98.5759 -81613.2475 629.2834 0.0000 0.0000 24418.1726 -37154.4200 310.3093 -61572.5926 -36985.6049 308.7874 -44.5401 -12.5568 348782.4211 22.4698 22.6420 PRESSURE: 42702500 -109.984 148.253 -159.216 148.253 500.205 -115.811 -159.216 -115.811 37.4048 GPRESSURE: 42702500 90.1146 -86.4607 -23.6702 174.93 403.978 22.5732 -147.701 -58.7322 25.0329 PRESSAVG: 42702500 2.63439 -18.8315 28.0632 -18.8315 -21.0856 -3.75539 28.0632 -3.75539 17.9695 GPRESSAVG: 42702500 2.4156 -16.3299 27.8523 -19.5977 -22.2049 -4.48786 27.6521 -0.571168 17.9902 TIMING: 42702500 CPU: 38868.9, 0.00959936/step Wall: 38868.9, 0.00959936/step, 19.4587 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42702500 1871.4907 10545.8316 6860.7998 85.9125 -81659.0035 599.9689 0.0000 0.0000 24485.4243 -37209.5756 311.1640 -61695.0000 -37029.5773 309.2230 142.5419 173.0419 349261.1939 -0.1606 -0.5997 PRESSURE: 42703000 427.203 230.998 101.272 230.998 -99.659 -334.925 101.272 -334.925 -361.042 GPRESSURE: 42703000 343.943 156.215 146.333 329.809 -103.686 -331.709 63.8865 -376.042 -260.027 PRESSAVG: 42703000 61.1893 -39.1002 11.1686 -39.1002 -18.291 -35.2314 11.1686 -35.2314 18.0551 GPRESSAVG: 42703000 60.1465 -38.0457 11.8801 -39.799 -18.8406 -34.067 10.4215 -35.5736 18.1679 TIMING: 42703000 CPU: 38873.8, 0.00964493/step Wall: 38873.8, 0.00964493/step, 19.5497 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42703000 1855.4176 10579.7089 6973.4568 77.2011 -81490.3231 442.0594 0.0000 0.0000 24284.7025 -37277.7768 308.6132 -61562.4793 -37112.9532 309.0561 -11.1659 -6.5899 349626.3684 20.3178 19.8246 LDB: ============= START OF LOAD BALANCING ============== 38878.8 LDB: ============== END OF LOAD BALANCING =============== 38878.8 LDB: =============== DONE WITH MIGRATION ================ 38878.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38879.2 LDB: Largest compute 2464 load 0.045574 is 13.7% of average load 0.331896 LDB: Average compute 0.012451 is 3.8% of average load 0.331896 LDB: TIME 38879.2 LOAD: AVG 0.331896 MAX 0.357105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38879.2 LOAD: AVG 0.331896 MAX 0.357105 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38879.2 LOAD: AVG 0.331896 MAX 0.351063 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38879.2 LDB: =============== DONE WITH MIGRATION ================ 38879.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42703500 -184.568 -134.814 -46.4045 -134.814 33.4091 215.35 -46.4045 215.35 -70.8997 GPRESSURE: 42703500 -38.4679 -148.696 -9.36392 -197.213 -145.313 167.562 -212.446 137.629 5.97997 PRESSAVG: 42703500 -25.6455 9.93233 -11.1274 9.93233 -40.6454 21.3147 -11.1274 21.3147 11.1263 GPRESSAVG: 42703500 -26.4976 7.33834 -10.7628 10.22 -40.2161 20.8761 -12.0536 20.4249 11.4121 TIMING: 42703500 CPU: 38878.6, 0.00968108/step Wall: 38878.6, 0.00968108/step, 19.6217 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42703500 1949.2676 10365.8270 6916.2993 90.1317 -81646.9341 699.8853 0.0000 0.0000 24746.2131 -36879.3101 314.4781 -61625.5233 -36703.3679 310.6927 -74.0196 -59.2671 349822.4805 -18.3882 -18.4338 PRESSURE: 42704000 349.427 -142.149 -52.7809 -142.149 67.1092 45.2299 -52.7809 45.2299 -35.9304 GPRESSURE: 42704000 341.62 89.5818 -43.0241 -135.364 108.375 49.0059 -42.6513 234.956 17.1802 PRESSAVG: 42704000 0.773635 -7.98622 -54.164 -7.98622 39.8936 -47.3383 -54.164 -47.3383 31.1657 GPRESSAVG: 42704000 2.28145 -6.14011 -53.5392 -4.806 39.6221 -45.7608 -54.9956 -47.6458 30.461 TIMING: 42704000 CPU: 38883.4, 0.00966487/step Wall: 38883.4, 0.00966487/step, 19.5875 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42704000 1902.5066 10373.8408 6899.9542 82.2036 -81474.9773 663.3297 0.0000 0.0000 24421.7421 -37131.4003 310.3547 -61553.1424 -36944.2612 310.5504 126.8685 155.7250 349672.2612 23.9443 24.1215 PRESSURE: 42704500 363.336 -89.2474 57.0252 -89.2474 437.656 178.794 57.0252 178.794 -536.633 GPRESSURE: 42704500 366.346 -125.993 86.2988 -169.162 327.569 178.523 -15.8382 378.44 -394.921 PRESSAVG: 42704500 -14.5866 -25.0039 -27.5487 -25.0039 68.6452 -30.6054 -27.5487 -30.6054 7.28027 GPRESSAVG: 42704500 -14.3308 -25.9148 -28.0901 -24.9857 67.8373 -28.1931 -28.7071 -32.2943 6.63022 TIMING: 42704500 CPU: 38888.2, 0.00960561/step Wall: 38888.2, 0.00960561/step, 19.466 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42704500 1881.7675 10361.5423 6855.9125 84.1140 -81370.9104 599.8463 0.0000 0.0000 24382.7601 -37204.9678 309.8593 -61587.7279 -37020.2816 310.0937 88.1200 99.6644 351867.1410 20.4463 20.0456 LDB: ============= START OF LOAD BALANCING ============== 38894.3 LDB: ============== END OF LOAD BALANCING =============== 38894.3 LDB: =============== DONE WITH MIGRATION ================ 38894.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38894.7 LDB: Largest compute 2463 load 0.044664 is 13.5% of average load 0.330697 LDB: Average compute 0.012477 is 3.8% of average load 0.330697 LDB: TIME 38894.7 LOAD: AVG 0.330697 MAX 0.357017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38894.7 LOAD: AVG 0.330697 MAX 0.357017 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38894.7 LOAD: AVG 0.330697 MAX 0.349222 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38894.7 LDB: =============== DONE WITH MIGRATION ================ 38894.7 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 PRESSURE: 42705000 96.2576 -289.669 -91.7036 -289.669 122.327 -82.6473 -91.7036 -82.6473 104.668 GPRESSURE: 42705000 309.888 -185.937 -146.018 -122.045 177.845 11.0404 21.3704 -72.6211 -33.7632 PRESSAVG: 42705000 24.193 4.26655 38.0398 4.26655 63.6969 49.0814 38.0398 49.0814 3.58864 GPRESSAVG: 42705000 25.4966 3.47207 36.2295 2.28712 63.6452 49.4268 38.3316 49.5003 3.0268 TIMING: 42705000 CPU: 38893.1, 0.00972543/step Wall: 38893.1, 0.00972543/step, 19.7075 hours remaining, 3932.921875 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: 42705000 1894.9027 10481.3463 6917.1001 78.3575 -81601.6588 741.9559 0.0000 0.0000 24268.2393 -37219.7570 308.4039 -61487.9964 -37047.4319 309.2591 107.7507 151.3233 350264.8287 30.4928 30.7228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42705000 WRITING VELOCITIES TO RESTART FILE AT STEP 42705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42705500 630.147 38.2734 -324.832 38.2734 454.905 -215.459 -324.832 -215.459 50.2421 GPRESSURE: 42705500 658.537 23.2791 -53.3958 15.6801 434.82 -172.415 -257.142 -391.624 106.773 PRESSAVG: 42705500 10.6023 11.7801 -4.22134 11.7801 -31.2953 -7.48589 -4.22134 -7.48589 12.0598 GPRESSAVG: 42705500 9.5631 11.3249 -4.99811 10.7605 -29.888 -6.3782 -5.12946 -9.11029 11.8292 TIMING: 42705500 CPU: 38897.9, 0.00971104/step Wall: 38897.9, 0.00971104/step, 19.677 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42705500 1877.4382 10462.9598 6866.5825 87.7212 -81557.5863 634.6090 0.0000 0.0000 24401.6882 -37226.5873 310.0998 -61628.2755 -37048.9005 310.1985 378.4315 400.0432 347834.1545 -2.8778 -2.8319 PRESSURE: 42706000 25.7924 120.48 269.982 120.48 118.713 -293.819 269.982 -293.819 344.898 GPRESSURE: 42706000 26.6672 32.4092 263.752 134.166 121.989 -341.855 63.3232 -273.424 453.778 PRESSAVG: 42706000 6.47206 23.3906 28.7135 23.3906 32.8953 -63.7111 28.7135 -63.7111 0.182909 GPRESSAVG: 42706000 7.81862 23.8905 28.6556 23.9694 32.2243 -63.3703 30.3549 -62.8896 1.32339 TIMING: 42706000 CPU: 38902.8, 0.00971262/step Wall: 38902.8, 0.00971262/step, 19.6789 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42706000 1915.7605 10490.4395 6830.2560 85.3763 -81820.6701 922.3437 0.0000 0.0000 24388.9827 -37187.5113 309.9384 -61576.4940 -37013.4134 309.8592 163.1343 200.8114 350087.9402 13.1834 13.7888 PRESSURE: 42706500 160.126 -53.167 -235.744 -53.167 -470.142 169.138 -235.744 169.138 -255.634 GPRESSURE: 42706500 138.801 -79.4113 -363.793 -18.9273 -341.885 62.1569 -162.522 -25.0236 -267.231 PRESSAVG: 42706500 -11.7978 48.5046 -4.38811 48.5046 1.87973 -24.4368 -4.38811 -24.4368 14.8146 GPRESSAVG: 42706500 -12.229 48.7677 -3.76783 49.0735 2.43974 -25.1569 -5.90773 -22.1275 13.5293 TIMING: 42706500 CPU: 38907.6, 0.00967287/step Wall: 38907.6, 0.00967287/step, 19.597 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42706500 1967.2809 10487.2460 6856.2456 93.5249 -81303.8383 574.5020 0.0000 0.0000 24532.2802 -36792.7588 311.7594 -61325.0390 -36617.5393 310.6065 -188.5500 -156.7717 351860.4687 1.6322 1.2467 LDB: ============= START OF LOAD BALANCING ============== 38909.8 LDB: ============== END OF LOAD BALANCING =============== 38909.8 LDB: =============== DONE WITH MIGRATION ================ 38909.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38910.2 LDB: Largest compute 2465 load 0.044234 is 13.4% of average load 0.330416 LDB: Average compute 0.012423 is 3.8% of average load 0.330416 LDB: TIME 38910.2 LOAD: AVG 0.330416 MAX 0.358631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38910.2 LOAD: AVG 0.330416 MAX 0.358631 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38910.2 LOAD: AVG 0.330416 MAX 0.34998 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38910.2 LDB: =============== DONE WITH MIGRATION ================ 38910.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42707000 42.3061 -27.412 -160.699 -27.412 180.787 -80.0885 -160.699 -80.0885 63.3749 GPRESSURE: 42707000 -129.88 143.115 -268.371 -44.5302 223.648 -135.008 -230.207 -60.2776 266.019 PRESSAVG: 42707000 -48.5584 38.961 34.5131 38.961 41.2541 45.8394 34.5131 45.8394 -1.57109 GPRESSAVG: 42707000 -45.7725 39.0893 35.6066 38.5698 39.6563 46.6648 33.6736 43.3503 -2.31293 TIMING: 42707000 CPU: 38912.4, 0.00960678/step Wall: 38912.4, 0.00960678/step, 19.4617 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42707000 1873.3789 10507.3752 6895.7211 92.9726 -81202.3242 694.8578 0.0000 0.0000 24335.0350 -36802.9837 309.2528 -61138.0187 -36617.7756 310.5073 95.4893 119.9288 351320.9417 -2.9585 -2.8097 PRESSURE: 42707500 -337.012 487.119 -224.043 487.119 33.2117 -0.152295 -224.043 -0.152295 -372.904 GPRESSURE: 42707500 -292.967 286.321 -209.952 360.017 50.8902 -162.635 -6.40174 98.6592 -360.935 PRESSAVG: 42707500 -39.0906 -37.1215 4.82555 -37.1215 42.8592 66.3891 4.82555 66.3891 34.8317 GPRESSAVG: 42707500 -41.7226 -36.8486 4.54944 -36.5963 42.9766 67.5359 5.06995 65.3087 36.1268 TIMING: 42707500 CPU: 38917.2, 0.0096058/step Wall: 38917.2, 0.0096058/step, 19.4584 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42707500 1915.0232 10516.0857 6917.9922 85.3327 -81349.2483 736.1305 0.0000 0.0000 24413.0359 -36765.6481 310.2440 -61178.6840 -36582.7102 310.4746 -225.5680 -201.0040 351954.3036 12.8668 12.4603 PRESSURE: 42708000 -231.585 -74.7915 -73.8838 -74.7915 370.549 62.9092 -73.8838 62.9092 -92.7795 GPRESSURE: 42708000 -305.832 6.90215 -40.4956 -113.092 294.204 116.925 -89.8392 175.578 66.3177 PRESSAVG: 42708000 -12.3604 -8.31326 -28.4983 -8.31326 28.4917 -9.05816 -28.4983 -9.05816 28.0911 GPRESSAVG: 42708000 -12.7764 -10.6987 -29.9359 -8.52577 30.9755 -8.33575 -29.6667 -8.66185 25.5943 TIMING: 42708000 CPU: 38922.1, 0.0096402/step Wall: 38922.1, 0.0096402/step, 19.5268 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42708000 1932.1379 10427.4148 6916.6848 95.3213 -81836.4195 782.2529 0.0000 0.0000 24393.2846 -37289.3232 309.9930 -61682.6078 -37123.7446 310.4850 15.3950 18.2297 348920.5885 14.7408 14.5978 LDB: ============= START OF LOAD BALANCING ============== 38925.2 LDB: ============== END OF LOAD BALANCING =============== 38925.2 LDB: =============== DONE WITH MIGRATION ================ 38925.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38925.6 LDB: Largest compute 2465 load 0.042821 is 13.0% of average load 0.330322 LDB: Average compute 0.012501 is 3.8% of average load 0.330322 LDB: TIME 38925.6 LOAD: AVG 0.330322 MAX 0.361982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38925.6 LOAD: AVG 0.330322 MAX 0.361982 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38925.6 LOAD: AVG 0.330322 MAX 0.349287 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38925.6 LDB: =============== DONE WITH MIGRATION ================ 38925.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42708500 401.633 -166.453 329.625 -166.453 -122.521 -101.574 329.625 -101.574 -57.7994 GPRESSURE: 42708500 332.239 -192.575 360.587 -199.246 42.3637 -180.744 194.178 -1.72539 -103.088 PRESSAVG: 42708500 11.6862 -12.3713 6.29047 -12.3713 -22.7267 -14.8229 6.29047 -14.8229 29.9628 GPRESSAVG: 42708500 11.0724 -12.2683 6.92085 -12.2678 -21.5315 -14.8584 5.80465 -16.4107 28.9168 TIMING: 42708500 CPU: 38926.9, 0.00965096/step Wall: 38926.9, 0.00965096/step, 19.5472 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42708500 1930.8947 10464.8304 6880.3581 92.8517 -81551.3831 674.9528 0.0000 0.0000 24312.5217 -37194.9737 308.9667 -61507.4954 -37017.8307 308.9467 73.7709 90.5050 350004.0530 6.3074 6.1526 PRESSURE: 42709000 51.9478 -24.4109 -334.127 -24.4109 295.216 444.15 -334.127 444.15 23.5416 GPRESSURE: 42709000 -21.588 17.4751 -334.582 1.22379 371.748 285.526 -209.124 99.3294 92.7015 PRESSAVG: 42709000 58.4552 -67.0647 -23.215 -67.0647 -29.213 -24.4136 -23.215 -24.4136 -33.7988 GPRESSAVG: 42709000 57.4685 -68.7408 -24.5416 -66.734 -29.9728 -24.8558 -22.6938 -24.1689 -32.1067 TIMING: 42709000 CPU: 38931.7, 0.00964955/step Wall: 38931.7, 0.00964954/step, 19.543 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42709000 1942.4800 10418.0126 6875.2790 91.0958 -81646.1059 789.8574 0.0000 0.0000 24506.6879 -37022.6932 311.4342 -61529.3811 -36848.5415 308.9046 123.5686 147.6205 350416.1925 -1.5189 -1.5370 PRESSURE: 42709500 -89.7444 223.7 220.513 223.7 306.619 328.692 220.513 328.692 -203.791 GPRESSURE: 42709500 -33.3494 288.329 254.407 169.686 169.033 319.912 91.0297 315.489 -49.935 PRESSAVG: 42709500 -16.5494 40.7463 -17.0137 40.7463 -36.2971 -18.9792 -17.0137 -18.9792 0.197527 GPRESSAVG: 42709500 -15.8059 39.8106 -16.8424 38.9006 -37.571 -18.8404 -16.6957 -19.9122 0.141355 TIMING: 42709500 CPU: 38936.5, 0.00961459/step Wall: 38936.5, 0.00961459/step, 19.4709 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42709500 1907.6788 10569.4406 6893.8117 97.8081 -81649.9446 761.7877 0.0000 0.0000 24347.1786 -37072.2392 309.4071 -61419.4178 -36893.5320 310.9264 4.3614 28.5829 351504.1647 -17.5497 -17.7452 LDB: ============= START OF LOAD BALANCING ============== 38940.6 LDB: ============== END OF LOAD BALANCING =============== 38940.7 LDB: =============== DONE WITH MIGRATION ================ 38940.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38941 LDB: Largest compute 78 load 0.042693 is 12.9% of average load 0.330193 LDB: Average compute 0.012439 is 3.8% of average load 0.330193 LDB: TIME 38941 LOAD: AVG 0.330193 MAX 0.35037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38941 LOAD: AVG 0.330193 MAX 0.35037 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38941 LOAD: AVG 0.330193 MAX 0.349274 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38941 LDB: =============== DONE WITH MIGRATION ================ 38941 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 228.094 12.0371 19.9996 12.0371 -430.038 260.283 19.9996 260.283 -360.062 GPRESSURE: 42710000 135.46 -140.466 39.9792 -61.2244 -231.866 256.125 -18.7661 268.664 -389.92 PRESSAVG: 42710000 4.60933 -27.8566 -18.7101 -27.8566 34.3314 -2.98034 -18.7101 -2.98034 -8.94272 GPRESSAVG: 42710000 3.19855 -28.2444 -20.4187 -27.4903 36.8872 -3.32432 -16.4424 -1.86154 -10.4957 TIMING: 42710000 CPU: 38941.4, 0.00971988/step Wall: 38941.4, 0.00971989/step, 19.6828 hours remaining, 3932.921875 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: 42710000 1828.8245 10483.2667 6877.9789 94.3358 -81407.1239 456.0756 0.0000 0.0000 24212.8230 -37453.8194 307.6997 -61666.6424 -37273.5370 309.6647 -187.3351 -162.1088 348518.9252 9.9993 9.8633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42710000 PRESSURE: 42710500 -654.951 -158.507 45.3095 -158.507 -535.392 -68.9515 45.3095 -68.9515 -284.153 GPRESSURE: 42710500 -557.166 -75.7558 -37.51 -252.194 -549.125 -30.3703 78.8427 -15.7285 -344.779 PRESSAVG: 42710500 17.1891 -12.3769 -50.2093 -12.3769 -49.8661 6.88082 -50.2093 6.88082 1.03254 GPRESSAVG: 42710500 15.3862 -13.5665 -48.2022 -11.2169 -49.2559 7.9914 -49.3927 5.19055 2.5241 TIMING: 42710500 CPU: 38946.2, 0.00958383/step Wall: 38946.2, 0.00958383/step, 19.4059 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42710500 1856.1337 10500.9244 6873.8884 99.4670 -81588.7639 438.7706 0.0000 0.0000 24372.9147 -37446.6650 309.7342 -61819.5797 -37276.6641 307.8253 -491.4988 -483.6903 350098.1243 -10.5481 -10.4485 PRESSURE: 42711000 -380.032 -39.5632 -44.6646 -39.5632 -102.713 -5.52407 -44.6646 -5.52407 348.47 GPRESSURE: 42711000 -299.692 -166.919 49.9537 -199.046 -165.586 186.742 -19.7017 35.6956 389.585 PRESSAVG: 42711000 28.9407 1.61642 -0.401408 1.61642 -21.1859 16.7595 -0.401408 16.7595 -5.40725 GPRESSAVG: 42711000 29.2075 -0.0143873 0.133809 -0.947888 -22.0142 16.5557 -2.36397 16.8424 -6.09506 TIMING: 42711000 CPU: 38951, 0.00964889/step Wall: 38951, 0.00964889/step, 19.5363 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42711000 1906.6625 10481.1337 6849.9680 94.9752 -81450.9834 592.7772 0.0000 0.0000 24322.8405 -37202.6263 309.0978 -61525.4667 -37028.4247 308.7728 -44.7582 -25.2309 350940.5672 0.7825 0.3661 LDB: ============= START OF LOAD BALANCING ============== 38956.1 LDB: ============== END OF LOAD BALANCING =============== 38956.1 LDB: =============== DONE WITH MIGRATION ================ 38956.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38956.5 LDB: Largest compute 2558 load 0.043883 is 13.3% of average load 0.330320 LDB: Average compute 0.012486 is 3.8% of average load 0.330320 LDB: TIME 38956.5 LOAD: AVG 0.33032 MAX 0.356853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38956.5 LOAD: AVG 0.33032 MAX 0.356853 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38956.5 LOAD: AVG 0.33032 MAX 0.349639 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38956.5 LDB: =============== DONE WITH MIGRATION ================ 38956.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42711500 -56.5322 -51.9464 143.089 -51.9464 -86.8631 91.6729 143.089 91.6729 13.3274 GPRESSURE: 42711500 -165.779 -101.386 216.018 -141.954 92.2708 6.30623 8.51547 46.7316 -2.10511 PRESSAVG: 42711500 22.6721 -61.6137 14.9486 -61.6137 -12.9762 4.8125 14.9486 4.8125 -12.8267 GPRESSAVG: 42711500 20.8775 -62.078 16.107 -61.3938 -10.6313 3.00923 13.6183 2.85499 -11.7913 TIMING: 42711500 CPU: 38955.8, 0.00967692/step Wall: 38955.8, 0.00967692/step, 19.5917 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42711500 1892.6750 10524.7213 6818.3335 90.5082 -81720.8237 865.5483 0.0000 0.0000 24397.9976 -37131.0399 310.0529 -61529.0375 -36945.8892 309.5675 -43.3560 -25.2045 350849.1462 -1.0436 -0.5151 PRESSURE: 42712000 -267.031 -207.052 326.855 -207.052 -231.499 315.458 326.855 315.458 409.225 GPRESSURE: 42712000 -357.326 -218.761 338.02 -198.253 -84.3644 334.336 371.6 263.163 367.703 PRESSAVG: 42712000 56.8385 -61.3508 22.0182 -61.3508 -55.4384 -8.37977 22.0182 -8.37977 -33.3571 GPRESSAVG: 42712000 58.5346 -62.3135 21.5864 -59.647 -54.7572 -8.57843 22.8918 -8.51104 -34.5155 TIMING: 42712000 CPU: 38960.7, 0.00965852/step Wall: 38960.7, 0.00965852/step, 19.5531 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42712000 1920.1703 10270.0955 6846.5993 90.1711 -81783.0121 705.7603 0.0000 0.0000 24329.4731 -37620.7424 309.1821 -61950.2155 -37439.7634 309.1610 -29.7684 -24.6624 349634.9401 -10.6523 -10.2460 PRESSURE: 42712500 538.402 -276.836 252.484 -276.836 626.629 -123.768 252.484 -123.768 654.111 GPRESSURE: 42712500 579.068 -472.666 286.28 -255.278 614.34 -129.323 320.926 33.8759 699.484 PRESSAVG: 42712500 61.5387 -71.5087 41.2894 -71.5087 -57.7997 7.10178 41.2894 7.10178 -4.89392 GPRESSAVG: 42712500 61.8136 -68.5035 40.7472 -72.7872 -58.2716 7.31868 39.6774 7.68133 -3.34014 TIMING: 42712500 CPU: 38965.5, 0.00967916/step Wall: 38965.5, 0.00967916/step, 19.5936 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42712500 1915.6601 10511.9297 6887.9585 90.5426 -81488.0245 671.9260 0.0000 0.0000 24547.0912 -36862.9162 311.9476 -61410.0074 -36698.6071 309.4612 606.3805 630.9638 348902.7428 -0.3850 0.0673 LDB: ============= START OF LOAD BALANCING ============== 38971.6 LDB: ============== END OF LOAD BALANCING =============== 38971.6 LDB: =============== DONE WITH MIGRATION ================ 38971.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38972 LDB: Largest compute 276 load 0.047726 is 14.5% of average load 0.329768 LDB: Average compute 0.012456 is 3.8% of average load 0.329768 LDB: TIME 38972 LOAD: AVG 0.329768 MAX 0.36088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38972 LOAD: AVG 0.329768 MAX 0.36088 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38972 LOAD: AVG 0.329768 MAX 0.348984 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38972 LDB: =============== DONE WITH MIGRATION ================ 38972 Info: useSync: 1 useProxySync: 0 PRESSURE: 42713000 249.828 -102.423 -61.0566 -102.423 17.9439 215.452 -61.0566 215.452 212.788 GPRESSURE: 42713000 259.187 -36.5243 -190.402 -166.234 145.744 252.577 198.099 249.325 177.532 PRESSAVG: 42713000 60.6926 -92.5458 34.9737 -92.5458 -2.06899 -18.5207 34.9737 -18.5207 -6.33334 GPRESSAVG: 42713000 61.5789 -93.5984 33.9718 -91.9959 -1.47172 -16.2036 36.5022 -16.214 -8.97571 TIMING: 42713000 CPU: 38970.4, 0.00969881/step Wall: 38970.4, 0.00969881/step, 19.632 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42713000 1883.6735 10463.1492 6846.0417 83.3245 -81484.0140 693.3825 0.0000 0.0000 24395.7160 -37118.7265 310.0239 -61514.4426 -36936.7355 310.9216 160.1867 194.1544 349838.4060 17.4301 17.0438 PRESSURE: 42713500 12.188 11.5294 93.4339 11.5294 -25.4992 -1.32342 93.4339 -1.32342 -300.814 GPRESSURE: 42713500 61.2031 191.654 193.594 82.4927 -34.9316 -196.603 90.1463 50.1637 -238.38 PRESSAVG: 42713500 -2.92203 -49.3959 39.8223 -49.3959 5.893 113.856 39.8223 113.856 -0.867045 GPRESSAVG: 42713500 -1.94114 -49.8086 39.3285 -49.8499 6.73666 113.707 39.2246 113.589 -1.65742 TIMING: 42713500 CPU: 38975.2, 0.00965079/step Wall: 38975.2, 0.00965079/step, 19.5335 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42713500 1950.1502 10539.3734 6837.1994 97.1453 -81503.1826 631.5230 0.0000 0.0000 24486.8208 -36960.9704 311.1817 -61447.7912 -36779.9974 310.8413 -104.7084 -70.7028 349892.8602 0.7013 1.0460 PRESSURE: 42714000 -7.18132 209.975 -227.165 209.975 525.203 -200.893 -227.165 -200.893 -24.6746 GPRESSURE: 42714000 194.09 196.269 -231.393 132.249 395.68 -275.056 -265.289 -38.7345 -58.1829 PRESSAVG: 42714000 -39.1305 -22.1033 26.7337 -22.1033 39.5742 67.0689 26.7337 67.0689 -24.3925 GPRESSAVG: 42714000 -37.558 -21.6424 26.7834 -21.5185 40.8909 66.5763 26.8395 69.5099 -23.1827 TIMING: 42714000 CPU: 38980, 0.00961811/step Wall: 38980, 0.0096181/step, 19.466 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42714000 1859.3319 10479.2012 6879.1087 97.3064 -81309.4860 500.9917 0.0000 0.0000 24400.2023 -37093.3438 310.0809 -61493.5461 -36904.1179 309.9968 164.4491 177.1958 349682.7936 -7.9829 -6.6166 PRESSURE: 42714500 -91.5774 -273.963 -66.1799 -273.963 -355.839 128.853 -66.1799 128.853 -130.86 GPRESSURE: 42714500 87.1184 -270.311 -68.7296 -436.389 -439.679 27.6147 -155.39 133.441 -207.693 PRESSAVG: 42714500 -6.40245 -106.797 43.5965 -106.797 60.1183 -12.106 43.5965 -12.106 -23.4551 GPRESSAVG: 42714500 -5.76905 -108.545 44.4815 -106.872 62.6223 -10.5235 42.7037 -12.1237 -23.7578 TIMING: 42714500 CPU: 38984.8, 0.00968182/step Wall: 38984.8, 0.00968183/step, 19.5936 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42714500 1965.8905 10402.4641 6920.2516 97.0840 -81294.4112 662.6747 0.0000 0.0000 24500.0658 -36745.9806 311.3500 -61246.0463 -36566.5295 310.0043 -192.7585 -186.7512 350353.1767 10.0869 11.0318 LDB: ============= START OF LOAD BALANCING ============== 38987 LDB: ============== END OF LOAD BALANCING =============== 38987 LDB: =============== DONE WITH MIGRATION ================ 38987 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38987.4 LDB: Largest compute 2560 load 0.042605 is 12.9% of average load 0.330113 LDB: Average compute 0.012450 is 3.8% of average load 0.330113 LDB: TIME 38987.4 LOAD: AVG 0.330113 MAX 0.356077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 38987.4 LOAD: AVG 0.330113 MAX 0.356077 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 38987.4 LOAD: AVG 0.330113 MAX 0.349619 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 38987.4 LDB: =============== DONE WITH MIGRATION ================ 38987.4 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 -326.63 -257.346 62.3039 -257.346 -6.76234 210.291 62.3039 210.291 106.5 GPRESSURE: 42715000 -432.29 -255.903 16.2197 -264.116 40.8087 185.647 -72.9422 265.476 166.152 PRESSAVG: 42715000 -62.3973 -66.1416 -74.3949 -66.1416 29.5408 -10.6823 -74.3949 -10.6823 -2.08623 GPRESSAVG: 42715000 -62.5271 -65.3154 -77.9972 -64.9497 29.7629 -12.5362 -75.1971 -9.21291 -1.1089 TIMING: 42715000 CPU: 38989.7, 0.00974876/step Wall: 38989.7, 0.00974876/step, 19.7277 hours remaining, 3932.921875 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: 42715000 1894.3672 10449.2162 6830.0862 82.8287 -81082.4559 540.2406 0.0000 0.0000 24547.3292 -36738.3879 311.9507 -61285.7171 -36564.8681 311.2289 -75.6308 -75.1100 352083.1431 -11.6476 -11.2910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42715000 PRESSURE: 42715500 -576.436 13.5085 -163.914 13.5085 -92.5407 -192.323 -163.914 -192.323 -468.641 GPRESSURE: 42715500 -582.301 -44.4352 -63.0556 63.9234 -200.221 -124.664 -77.0314 15.6334 -341.97 PRESSAVG: 42715500 -33.2135 -100.552 29.8394 -100.552 10.8338 -23.2911 29.8394 -23.2911 -13.0744 GPRESSAVG: 42715500 -33.8023 -100.774 31.6481 -100.045 12.7407 -21.8119 29.7974 -21.8823 -13.7788 TIMING: 42715500 CPU: 38994.5, 0.00963572/step Wall: 38994.5, 0.00963572/step, 19.4976 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42715500 1920.3378 10496.1489 6839.3787 91.8800 -81252.5174 511.1174 0.0000 0.0000 24368.4585 -37025.1961 309.6775 -61393.6545 -36854.0717 310.6634 -379.2061 -374.8308 350882.9697 -11.8180 -11.6135 PRESSURE: 42716000 963.561 -68.5739 2.48567 -68.5739 546.384 -333.464 2.48567 -333.464 -113.099 GPRESSURE: 42716000 922.967 8.63909 63.3274 -114.896 588.06 -275.79 -106.176 -181.723 8.67062 PRESSAVG: 42716000 -51.2801 -52.1269 2.85858 -52.1269 32.71 -38.807 2.85858 -38.807 -15.198 GPRESSAVG: 42716000 -50.5751 -53.606 1.57186 -51.1819 31.6453 -38.061 3.43867 -40.3607 -15.493 TIMING: 42716000 CPU: 38999.3, 0.00963003/step Wall: 38999.3, 0.00963003/step, 19.4848 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42716000 1839.4485 10366.5263 6855.6783 79.5628 -81341.5679 816.4855 0.0000 0.0000 24768.6406 -36615.2258 314.7631 -61383.8665 -36421.1476 311.2372 465.6158 506.5661 349746.0784 -11.2561 -11.4742 LDB: ============= START OF LOAD BALANCING ============== 39002.5 LDB: ============== END OF LOAD BALANCING =============== 39002.5 LDB: =============== DONE WITH MIGRATION ================ 39002.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39002.9 LDB: Largest compute 2463 load 0.042898 is 13.0% of average load 0.330546 LDB: Average compute 0.012468 is 3.8% of average load 0.330546 LDB: TIME 39002.9 LOAD: AVG 0.330546 MAX 0.35881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39002.9 LOAD: AVG 0.330546 MAX 0.35881 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39002.9 LOAD: AVG 0.330546 MAX 0.350136 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39002.9 LDB: =============== DONE WITH MIGRATION ================ 39002.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42716500 -385.37 -503.537 -31.2973 -503.537 -396.09 -325.238 -31.2973 -325.238 -544.041 GPRESSURE: 42716500 -378.34 -370.865 14.3004 -397.406 -296.201 -269.089 -74.3274 -263.237 -483.073 PRESSAVG: 42716500 11.8862 -18.9109 5.40428 -18.9109 32.3625 35.7166 5.40428 35.7166 7.51572 GPRESSAVG: 42716500 12.8487 -16.6922 6.16506 -21.5044 31.3983 35.5924 4.03211 38.1361 6.97494 TIMING: 42716500 CPU: 39004.2, 0.00964708/step Wall: 39004.2, 0.00964708/step, 19.5179 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42716500 1903.8594 10422.1312 6830.8470 87.7487 -81007.2152 583.9901 0.0000 0.0000 24527.5916 -36651.0472 311.6998 -61178.6388 -36469.5032 311.7406 -441.8334 -385.8713 352196.7165 17.2548 17.0740 PRESSURE: 42717000 -481.795 11.7342 -33.6881 11.7342 -338.178 251.207 -33.6881 251.207 -211.981 GPRESSURE: 42717000 -589.357 -49.906 90.8205 -57.4637 -169.097 260.616 -154.511 258.72 -166.085 PRESSAVG: 42717000 -20.1605 -86.8688 2.6459 -86.8688 1.65893 16.5438 2.6459 16.5438 -20.3813 GPRESSAVG: 42717000 -20.4788 -87.206 3.93569 -84.0321 1.6967 18.4022 1.25545 14.9752 -20.5777 TIMING: 42717000 CPU: 39009, 0.00970962/step Wall: 39009, 0.00970962/step, 19.6431 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42717000 1924.3515 10516.2188 6865.5654 85.9076 -80900.7046 485.5214 0.0000 0.0000 24364.4489 -36658.6910 309.6266 -61023.1399 -36473.2928 310.8991 -343.9846 -308.1794 352316.5972 -12.9609 -13.1199 PRESSURE: 42717500 -355.758 308.284 -168.269 308.284 -550.064 -332.335 -168.269 -332.335 -413.436 GPRESSURE: 42717500 -312.022 236.703 -42.9264 243.197 -571.549 -526.063 -102.588 -242.615 -415.88 PRESSAVG: 42717500 -15.5159 -37.2569 51.4316 -37.2569 -5.59815 7.65946 51.4316 7.65946 -50.9657 GPRESSAVG: 42717500 -15.2188 -39.1067 51.372 -38.8867 -6.38867 6.44825 53.5539 4.63204 -49.8626 TIMING: 42717500 CPU: 39013.9, 0.0096774/step Wall: 39013.9, 0.0096774/step, 19.5766 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42717500 1892.5344 10416.0876 6836.4082 93.9142 -81305.4298 508.0245 0.0000 0.0000 24577.5793 -36980.8817 312.3351 -61558.4610 -36789.7533 310.4204 -439.7527 -433.1500 351174.8080 -24.0266 -23.8233 LDB: ============= START OF LOAD BALANCING ============== 39018 LDB: ============== END OF LOAD BALANCING =============== 39018 LDB: =============== DONE WITH MIGRATION ================ 39018 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39018.3 LDB: Largest compute 2464 load 0.045247 is 13.7% of average load 0.329929 LDB: Average compute 0.012432 is 3.8% of average load 0.329929 LDB: TIME 39018.4 LOAD: AVG 0.329929 MAX 0.353106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39018.4 LOAD: AVG 0.329929 MAX 0.353106 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39018.4 LOAD: AVG 0.329929 MAX 0.349018 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39018.4 LDB: =============== DONE WITH MIGRATION ================ 39018.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42718000 -157.693 -444.681 108.496 -444.681 -351.893 -449.345 108.496 -449.345 196.844 GPRESSURE: 42718000 -145.543 -531.748 67.8456 -527.48 -318.213 -364.441 223.82 -484.495 199.141 PRESSAVG: 42718000 -74.1206 -60.3449 46.8349 -60.3449 7.84526 -4.46569 46.8349 -4.46569 2.38755 GPRESSAVG: 42718000 -74.5717 -61.3516 47.1377 -59.6387 5.55745 -2.87326 44.8711 -6.51791 2.28565 TIMING: 42718000 CPU: 39018.7, 0.00965217/step Wall: 39018.7, 0.00965217/step, 19.5242 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42718000 1909.6364 10320.0619 6819.6203 101.7527 -81405.3136 756.1227 0.0000 0.0000 24373.1483 -37124.9714 309.7371 -61498.1197 -36943.1829 309.9833 -104.2474 -88.2050 351442.0468 -21.2959 -22.2429 PRESSURE: 42718500 63.0773 -112.095 150.278 -112.095 136.373 228.801 150.278 228.801 -334.58 GPRESSURE: 42718500 -18.206 -42.0573 66.9719 -178.881 216.931 161.296 180.524 258.054 -258.793 PRESSAVG: 42718500 -100.639 36.747 -25.2619 36.747 64.4582 11.3159 -25.2619 11.3159 5.56653 GPRESSAVG: 42718500 -101.136 36.3046 -25.3112 36.6697 66.0154 10.1165 -24.9742 10.9582 5.53948 TIMING: 42718500 CPU: 39023.5, 0.0096422/step Wall: 39023.5, 0.0096422/step, 19.5027 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42718500 1902.2181 10411.9787 6843.3936 82.9909 -81043.3878 426.1798 0.0000 0.0000 24483.4552 -36893.1714 311.1389 -61376.6266 -36722.6762 309.7625 -45.0431 -20.0228 352359.6775 -10.2049 -9.8605 PRESSURE: 42719000 139.824 -213.427 123.34 -213.427 61.5245 -288.588 123.34 -288.588 19.5297 GPRESSURE: 42719000 17.81 -396.122 187.01 -95.1542 118.35 -220.006 -124.689 -195.065 91.6797 PRESSAVG: 42719000 -74.3459 52.131 -42.0735 52.131 93.9621 27.7023 -42.0735 27.7023 -2.18193 GPRESSAVG: 42719000 -76.9931 50.7686 -41.6158 52.7103 92.2751 28.3089 -43.1087 28.907 -0.443547 TIMING: 42719000 CPU: 39028.3, 0.00963772/step Wall: 39028.3, 0.00963772/step, 19.4923 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42719000 1906.2114 10381.1187 6802.8982 89.5026 -81378.2257 688.7948 0.0000 0.0000 24466.9268 -37042.7732 310.9289 -61509.7000 -36862.7416 310.1720 73.6261 75.9466 349599.7627 5.8114 4.9462 LDB: ============= START OF LOAD BALANCING ============== 39033.4 LDB: ============== END OF LOAD BALANCING =============== 39033.4 LDB: =============== DONE WITH MIGRATION ================ 39033.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39033.8 LDB: Largest compute 2463 load 0.042540 is 12.9% of average load 0.329177 LDB: Average compute 0.012427 is 3.8% of average load 0.329177 LDB: TIME 39033.8 LOAD: AVG 0.329177 MAX 0.351407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39033.8 LOAD: AVG 0.329177 MAX 0.351407 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39033.8 LOAD: AVG 0.329177 MAX 0.347913 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39033.8 LDB: =============== DONE WITH MIGRATION ================ 39033.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42719500 -100.864 53.8155 -26.627 53.8155 215.12 120.99 -26.627 120.99 384.626 GPRESSURE: 42719500 -103.551 100.393 -79.7906 55.8205 364.717 -151.59 -12.236 80.7924 265.169 PRESSAVG: 42719500 9.82775 39.8942 -16.3585 39.8942 47.9483 65.0156 -16.3585 65.0156 19.271 GPRESSAVG: 42719500 8.70275 39.2788 -16.1378 41.1004 49.9257 63.9241 -17.376 64.2437 17.2743 TIMING: 42719500 CPU: 39033.1, 0.00962211/step Wall: 39033.1, 0.00962211/step, 19.4594 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42719500 1879.7093 10525.9655 6919.3342 84.5785 -81694.2204 908.0423 0.0000 0.0000 24276.8896 -37099.7010 308.5139 -61376.5906 -36924.5608 309.6696 166.2941 175.4451 351895.3413 25.6824 25.3009 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 54.3298 12.9305 299.163 12.9305 -387.525 -149.931 299.163 -149.931 -274.708 GPRESSURE: 42720000 -0.00217436 10.5241 393.269 50.5159 -318.088 -144.75 259.269 -96.3295 -283.061 PRESSAVG: 42720000 -12.2237 -15.1352 75.1839 -15.1352 43.0959 53.1872 75.1839 53.1872 22.1566 GPRESSAVG: 42720000 -12.7567 -14.3579 74.6547 -14.1508 42.3471 54.0901 76.5195 54.2996 22.1934 TIMING: 42720000 CPU: 39038, 0.0096375/step Wall: 39038, 0.0096375/step, 19.4892 hours remaining, 3932.921875 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: 42720000 1902.2809 10475.9572 6891.4375 95.8261 -81489.7072 574.7363 0.0000 0.0000 24393.2530 -37156.2162 309.9926 -61549.4692 -36973.4725 310.2470 -202.6342 -200.3836 350166.6784 17.6763 17.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42720000 PRESSURE: 42720500 205.904 56.307 33.6627 56.307 592.138 334.956 33.6627 334.956 344.52 GPRESSURE: 42720500 221.468 43.0336 108.675 -86.6564 556.199 379.798 71.4398 289.342 334.425 PRESSAVG: 42720500 -33.6073 -11.3225 -2.82371 -11.3225 35.7439 15.4172 -2.82371 15.4172 11.6581 GPRESSAVG: 42720500 -33.307 -10.8918 -2.46619 -10.1667 34.6348 16.4025 -5.52123 11.2024 13.3053 TIMING: 42720500 CPU: 39042.8, 0.00962936/step Wall: 39042.8, 0.00962936/step, 19.4714 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42720500 1949.2229 10333.9956 6904.6784 85.8397 -81664.4184 785.1682 0.0000 0.0000 24333.3775 -37272.1360 309.2317 -61605.5136 -37100.2708 309.6303 380.8539 370.6972 349777.6788 4.5982 4.8777 LDB: ============= START OF LOAD BALANCING ============== 39048.8 LDB: ============== END OF LOAD BALANCING =============== 39048.8 LDB: =============== DONE WITH MIGRATION ================ 39048.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39049.2 LDB: Largest compute 77 load 0.044336 is 13.5% of average load 0.329134 LDB: Average compute 0.012441 is 3.8% of average load 0.329134 LDB: TIME 39049.2 LOAD: AVG 0.329134 MAX 0.354346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39049.2 LOAD: AVG 0.329134 MAX 0.354346 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39049.2 LOAD: AVG 0.329134 MAX 0.348109 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39049.2 LDB: =============== DONE WITH MIGRATION ================ 39049.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42721000 -340.411 -567.5 88.4639 -567.5 103.86 -122.262 88.4639 -122.262 -469.336 GPRESSURE: 42721000 -203.157 -414.257 47.1842 -415.742 -2.16231 52.3358 -76.61 -130.12 -478.861 PRESSAVG: 42721000 -29.82 9.47356 -10.1111 9.47356 -15.7249 25.9716 -10.1111 25.9716 -14.9675 GPRESSAVG: 42721000 -29.0724 7.76858 -10.6914 12.146 -14.6345 24.6533 -7.38536 26.4253 -15.223 TIMING: 42721000 CPU: 39047.6, 0.00968871/step Wall: 39047.6, 0.00968871/step, 19.59 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42721000 1916.8225 10470.7578 6834.0240 92.4039 -81627.6435 864.9095 0.0000 0.0000 24227.7733 -37220.9525 307.8897 -61448.7258 -37039.6035 309.1524 -235.2957 -228.0604 351054.5111 -20.1708 -19.6433 PRESSURE: 42721500 75.9921 260.143 275.237 260.143 -78.2287 79.3771 275.237 79.3771 -362.402 GPRESSURE: 42721500 85.6625 144.568 126.24 131.503 -44.6961 -12.3756 274.754 123.189 -358.913 PRESSAVG: 42721500 24.7476 17.6059 6.45537 17.6059 8.21955 79.0037 6.45537 79.0037 -10.3802 GPRESSAVG: 42721500 23.6301 16.6381 6.40265 16.3569 9.0999 78.1829 5.65602 78.9952 -10.4557 TIMING: 42721500 CPU: 39052.4, 0.00963259/step Wall: 39052.4, 0.00963259/step, 19.4752 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42721500 1940.3952 10270.9252 6918.6821 93.4751 -81346.9096 548.9988 0.0000 0.0000 24419.6489 -37154.7843 310.3281 -61574.4332 -36965.9874 309.4435 -121.5461 -105.9821 350964.7914 7.5290 7.4248 PRESSURE: 42722000 -19.8708 120.314 -25.9418 120.314 -10.1752 196.565 -25.9418 196.565 -563.248 GPRESSURE: 42722000 -20.6022 32.4022 14.9466 157.232 -54.4221 246.7 22.5808 4.84009 -412.477 PRESSAVG: 42722000 8.493 -11.6663 26.5119 -11.6663 -16.5832 47.7674 26.5119 47.7674 -0.297587 GPRESSAVG: 42722000 9.3565 -11.6638 26.714 -11.4439 -19.7452 44.9605 29.8729 46.0897 -1.71833 TIMING: 42722000 CPU: 39057.3, 0.00965153/step Wall: 39057.3, 0.00965153/step, 19.5122 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42722000 1897.6380 10284.8324 6900.8865 92.1092 -81190.6417 509.4867 0.0000 0.0000 24544.6081 -36961.0808 311.9161 -61505.6889 -36783.2963 310.4131 -197.7646 -162.5005 352034.8586 -2.7959 -4.0357 PRESSURE: 42722500 190.505 -23.7721 -93.0773 -23.7721 -108.08 63.6833 -93.0773 63.6833 133.735 GPRESSURE: 42722500 174.108 192.626 -44.1702 66.2148 -54.1204 -25.327 -127.244 135.811 143.829 PRESSAVG: 42722500 34.9574 46.2225 -10.1585 46.2225 -35.7106 -21.5882 -10.1585 -21.5882 -0.06761 GPRESSAVG: 42722500 32.2876 44.7418 -9.49707 45.3622 -35.1281 -19.5308 -13.0674 -21.4551 -0.66119 TIMING: 42722500 CPU: 39062.1, 0.00959381/step Wall: 39062.1, 0.00959381/step, 19.3941 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42722500 1885.5541 10280.6710 6834.8709 98.9951 -81532.6779 914.8871 0.0000 0.0000 24384.4612 -37133.2386 309.8809 -61517.6997 -36951.8523 310.5384 72.0535 87.9388 351479.2337 -0.2736 -1.1672 LDB: ============= START OF LOAD BALANCING ============== 39064.2 LDB: ============== END OF LOAD BALANCING =============== 39064.2 LDB: =============== DONE WITH MIGRATION ================ 39064.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39064.6 LDB: Largest compute 109 load 0.043503 is 13.3% of average load 0.328243 LDB: Average compute 0.012405 is 3.8% of average load 0.328243 LDB: TIME 39064.6 LOAD: AVG 0.328243 MAX 0.35726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39064.6 LOAD: AVG 0.328243 MAX 0.35726 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39064.6 LOAD: AVG 0.328243 MAX 0.347463 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39064.6 LDB: =============== DONE WITH MIGRATION ================ 39064.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42723000 -383.605 391.127 76.9197 391.127 -246.605 103.773 76.9197 103.773 -175.014 GPRESSURE: 42723000 -351.104 631.415 51.3642 476.365 -141.123 168.337 70.9947 -33.6795 -286.033 PRESSAVG: 42723000 -47.5855 -4.94973 -32.9165 -4.94973 -6.98603 -39.2173 -32.9165 -39.2173 -1.44401 GPRESSAVG: 42723000 -47.3481 -8.80287 -32.9472 -4.27366 -7.254 -40.4488 -33.5547 -37.9375 -3.10646 TIMING: 42723000 CPU: 39066.8, 0.00949366/step Wall: 39066.8, 0.00949366/step, 19.1904 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42723000 1927.9238 10416.7237 6847.5726 101.8408 -81490.1286 748.3089 0.0000 0.0000 24354.8460 -37092.9128 309.5046 -61447.7588 -36918.3031 309.4509 -268.4078 -259.4200 351842.7443 -18.6719 -19.2362 PRESSURE: 42723500 -627.631 18.0909 -242.879 18.0909 -206.375 -584.2 -242.879 -584.2 -1171.41 GPRESSURE: 42723500 -571.136 -8.57639 -157.521 -70.3419 -185.635 -433.389 -133.266 -319.53 -1174.2 PRESSAVG: 42723500 -64.9219 8.57685 -24.2922 8.57685 60.5215 -4.3536 -24.2922 -4.3536 13.7792 GPRESSAVG: 42723500 -64.0383 8.75693 -23.5037 8.09449 61.103 -2.68535 -22.0233 -5.52947 12.8356 TIMING: 42723500 CPU: 39071.6, 0.00960075/step Wall: 39071.6, 0.00960075/step, 19.4055 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42723500 1889.1592 10444.3357 6883.6563 88.1789 -81269.7420 609.4163 0.0000 0.0000 24464.5588 -36890.4368 310.8988 -61354.9956 -36720.5598 310.7637 -668.4719 -643.6565 352875.9094 3.1262 3.3001 PRESSURE: 42724000 -894.441 157.656 27.2019 157.656 206.135 105.291 27.2019 105.291 -415.61 GPRESSURE: 42724000 -814.248 136.047 27.0139 193.089 195.625 65.2843 -101.435 76.2528 -487.337 PRESSAVG: 42724000 6.55049 -73.1922 -16.5542 -73.1922 28.6428 -36.2545 -16.5542 -36.2545 37.8182 GPRESSAVG: 42724000 6.58334 -73.8449 -15.3018 -73.1181 27.2816 -35.3527 -16.6929 -36.5924 39.0653 TIMING: 42724000 CPU: 39076.4, 0.00968115/step Wall: 39076.4, 0.00968115/step, 19.5667 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42724000 1860.5771 10449.6105 6909.5279 90.8430 -81277.6101 495.8709 0.0000 0.0000 24263.4922 -37207.6886 308.3436 -61471.1808 -37038.0183 310.1942 -367.9719 -368.6533 352517.1451 24.3372 24.3101 LDB: ============= START OF LOAD BALANCING ============== 39079.6 LDB: ============== END OF LOAD BALANCING =============== 39079.6 LDB: =============== DONE WITH MIGRATION ================ 39079.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39080 LDB: Largest compute 77 load 0.042288 is 12.8% of average load 0.329760 LDB: Average compute 0.012404 is 3.8% of average load 0.329760 LDB: TIME 39080 LOAD: AVG 0.32976 MAX 0.352474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39080 LOAD: AVG 0.32976 MAX 0.352474 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39080 LOAD: AVG 0.32976 MAX 0.348579 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39080 LDB: =============== DONE WITH MIGRATION ================ 39080 Info: useSync: 1 useProxySync: 0 PRESSURE: 42724500 364.234 216.594 194.489 216.594 337.38 -411.621 194.489 -411.621 -95.0657 GPRESSURE: 42724500 316.435 349.038 138.158 29.4096 402.441 -415.867 192.881 -351.359 41.8723 PRESSAVG: 42724500 -6.46941 30.6578 0.644382 30.6578 -2.52704 54.574 0.644382 54.574 -20.6254 GPRESSAVG: 42724500 -6.76252 32.7818 0.487946 31.0996 -1.36462 57.3269 0.61818 53.4604 -20.133 TIMING: 42724500 CPU: 39081.3, 0.00968654/step Wall: 39081.3, 0.00968654/step, 19.5762 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42724500 1849.0471 10432.5474 6863.9516 84.5870 -81260.8881 595.5785 0.0000 0.0000 24218.7438 -37216.4327 307.7749 -61435.1764 -37030.1583 309.4682 202.1828 253.5826 350471.0180 -9.8739 -9.4200 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 12.8247 97.5807 -67.1496 97.5807 -396.162 149.473 -67.1496 149.473 -97.9142 GPRESSURE: 42725000 45.5398 32.2609 -22.0976 -21.4458 -359.204 48.3377 -140.538 115.012 -116.882 PRESSAVG: 42725000 -31.1913 36.084 51.6242 36.084 9.34638 -19.1133 51.6242 -19.1133 27.1785 GPRESSAVG: 42725000 -31.7144 35.5421 50.7451 34.3404 10.3287 -21.4297 50.9845 -18.3232 26.6616 TIMING: 42725000 CPU: 39086.2, 0.00983407/step Wall: 39086.2, 0.00983407/step, 19.873 hours remaining, 3932.921875 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: 42725000 1887.2920 10378.1618 6847.6296 91.1430 -81430.9915 632.3835 0.0000 0.0000 24117.6451 -37476.7365 306.4902 -61594.3816 -37303.8415 309.1743 -160.4170 -143.5156 350655.5054 1.7779 1.7586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42725000 PRESSURE: 42725500 -539.779 -68.5425 -169.32 -68.5425 237.455 -428.678 -169.32 -428.678 -114.893 GPRESSURE: 42725500 -459.851 -171.504 -185.147 55.9606 246.354 -477.6 -205.244 -325.138 -118.209 PRESSAVG: 42725500 -14.5182 1.47649 -10.8309 1.47649 33.0024 14.706 -10.8309 14.706 -12.9951 GPRESSAVG: 42725500 -14.9158 1.98352 -9.55685 0.908242 35.112 15.7883 -9.19211 13.8191 -14.1262 TIMING: 42725500 CPU: 39091.1, 0.00970016/step Wall: 39091.1, 0.00970017/step, 19.6011 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42725500 1913.9022 10326.5199 6888.0014 89.7204 -81518.9010 592.5290 0.0000 0.0000 24398.9385 -37309.2896 310.0649 -61708.2281 -37134.0222 309.1574 -139.0728 -110.5688 350007.7906 1.8297 2.0233 LDB: ============= START OF LOAD BALANCING ============== 39095.2 LDB: ============== END OF LOAD BALANCING =============== 39095.2 LDB: =============== DONE WITH MIGRATION ================ 39095.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39095.6 LDB: Largest compute 109 load 0.044913 is 13.6% of average load 0.330725 LDB: Average compute 0.012435 is 3.8% of average load 0.330725 LDB: TIME 39095.6 LOAD: AVG 0.330725 MAX 0.357806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39095.6 LOAD: AVG 0.330725 MAX 0.357806 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39095.6 LOAD: AVG 0.330725 MAX 0.350287 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39095.6 LDB: =============== DONE WITH MIGRATION ================ 39095.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42726000 239.047 -12.9808 -313.27 -12.9808 0.293188 407.857 -313.27 407.857 -218.024 GPRESSURE: 42726000 170.023 -63.9143 -213.468 19.7429 -57.5476 477.148 -345.934 387.953 -121.619 PRESSAVG: 42726000 -29.9932 47.7467 4.11229 47.7467 -10.1331 59.5393 4.11229 59.5393 -32.2734 GPRESSAVG: 42726000 -31.4465 48.2356 3.79492 49.1159 -10.1775 58.5293 3.85479 60.7097 -31.9848 TIMING: 42726000 CPU: 39095.9, 0.00966761/step Wall: 39095.9, 0.00966761/step, 19.5339 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42726000 1878.3089 10471.9401 6874.8874 90.7457 -81405.7404 801.4179 0.0000 0.0000 24494.1839 -36794.2565 311.2753 -61288.4404 -36612.1673 310.3267 7.1054 -3.0477 352137.8269 -24.1332 -24.5363 PRESSURE: 42726500 -328.874 273.083 -255.303 273.083 -779.734 -182.285 -255.303 -182.285 39.9831 GPRESSURE: 42726500 -270.37 389.628 -222.002 -28.5832 -770.823 -171.574 -457.359 -191.416 -20.3846 PRESSAVG: 42726500 -80.4863 4.295 11.489 4.295 16.4253 -4.03839 11.489 -4.03839 14.0543 GPRESSAVG: 42726500 -79.6107 5.59389 12.5401 6.9394 16.5958 -3.76261 11.2827 -5.76337 14.7403 TIMING: 42726500 CPU: 39100.7, 0.00962478/step Wall: 39100.7, 0.00962478/step, 19.4461 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42726500 1970.4566 10451.8740 6878.1578 90.0745 -81395.0189 587.2781 0.0000 0.0000 24520.6008 -36896.5769 311.6110 -61417.1778 -36721.1450 311.2433 -356.2081 -353.8592 351250.0080 -16.6689 -16.0915 PRESSURE: 42727000 117.733 -166.311 276.533 -166.311 566.025 -45.2558 276.533 -45.2558 292.745 GPRESSURE: 42727000 484.237 -228.569 258.16 -186.571 405.194 49.967 588.866 83.1908 127.427 PRESSAVG: 42727000 -28.7584 3.87251 25.8564 3.87251 95.7564 -31.4781 25.8564 -31.4781 -20.9028 GPRESSAVG: 42727000 -29.0043 6.30385 25.3393 3.42008 93.8004 -31.3659 26.2977 -29.5496 -21.6138 TIMING: 42727000 CPU: 39105.5, 0.00962449/step Wall: 39105.5, 0.00962448/step, 19.4441 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42727000 1928.9201 10531.5606 6848.3609 99.0969 -81669.1159 908.3774 0.0000 0.0000 24308.5792 -37044.2209 308.9166 -61352.8001 -36865.4424 311.2286 325.5009 338.9529 350443.6575 15.3651 14.3941 LDB: ============= START OF LOAD BALANCING ============== 39110.6 LDB: ============== END OF LOAD BALANCING =============== 39110.6 LDB: =============== DONE WITH MIGRATION ================ 39110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39111 LDB: Largest compute 2570 load 0.042876 is 13.0% of average load 0.329753 LDB: Average compute 0.012448 is 3.8% of average load 0.329753 LDB: TIME 39111 LOAD: AVG 0.329753 MAX 0.350593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39111 LOAD: AVG 0.329753 MAX 0.350593 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39111 LOAD: AVG 0.329753 MAX 0.347204 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39111 LDB: =============== DONE WITH MIGRATION ================ 39111 Info: useSync: 1 useProxySync: 0 PRESSURE: 42727500 -306.245 -247.634 223.642 -247.634 -32.0257 -130.803 223.642 -130.803 -24.2278 GPRESSURE: 42727500 -205.339 -235.69 241.535 -346.048 -39.2503 -201.628 225.093 -160.53 -23.6002 PRESSAVG: 42727500 -59.312 -36.8144 75.9374 -36.8144 62.6815 54.6556 75.9374 54.6556 11.344 GPRESSAVG: 42727500 -60.0276 -38.4251 74.9056 -36.711 64.1188 55.5913 75.5093 53.9264 12.1168 TIMING: 42727500 CPU: 39110.3, 0.00961091/step Wall: 39110.3, 0.00961091/step, 19.4154 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42727500 1903.0019 10376.7621 6831.3067 95.2324 -81683.1303 688.7096 0.0000 0.0000 24436.7349 -37351.3827 310.5452 -61788.1176 -37166.9345 310.0778 -120.8327 -89.3966 351058.5515 4.9045 5.4027 PRESSURE: 42728000 136.132 177.711 -237.835 177.711 260.468 -198.919 -237.835 -198.919 114.75 GPRESSURE: 42728000 262.797 361.341 -347.609 235.818 248.952 -257.299 -103.769 -207.816 135.084 PRESSAVG: 42728000 -3.57276 35.4152 27.1789 35.4152 46.6475 25.5674 27.1789 25.5674 -14.5915 GPRESSAVG: 42728000 -3.64422 34.3917 27.4983 34.4341 46.8942 26.2765 26.6783 26.2761 -14.3279 TIMING: 42728000 CPU: 39115.1, 0.00965796/step Wall: 39115.1, 0.00965796/step, 19.5091 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42728000 1885.3760 10341.1679 6858.8809 82.9661 -81594.1897 628.0989 0.0000 0.0000 24507.2602 -37290.4398 311.4415 -61797.7000 -37115.9200 309.6839 170.4498 215.6109 350336.3497 9.4944 9.6407 PRESSURE: 42728500 -283.581 -84.4017 302.671 -84.4017 155.694 187.065 302.671 187.065 -30.7409 GPRESSURE: 42728500 -179.773 -53.2908 214.94 -21.3457 101.198 167.102 195.179 275.05 -14.3021 PRESSAVG: 42728500 -4.90617 -8.33798 48.7962 -8.33798 -0.386158 31.3194 48.7962 31.3194 6.77896 GPRESSAVG: 42728500 -6.17867 -11.0386 50.039 -7.27964 -1.4508 30.0466 49.3262 29.6238 6.24206 TIMING: 42728500 CPU: 39120, 0.0096988/step Wall: 39120, 0.0096988/step, 19.5902 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42728500 1917.7745 10321.1698 6874.9481 78.8819 -81512.2515 607.4313 0.0000 0.0000 24516.8253 -37195.2205 311.5630 -61712.0458 -37013.2017 309.2859 -52.8761 -30.9593 350406.8936 0.4955 -0.4625 LDB: ============= START OF LOAD BALANCING ============== 39126 LDB: ============== END OF LOAD BALANCING =============== 39126 LDB: =============== DONE WITH MIGRATION ================ 39126 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39126.4 LDB: Largest compute 109 load 0.042798 is 13.0% of average load 0.328876 LDB: Average compute 0.012428 is 3.8% of average load 0.328876 LDB: TIME 39126.4 LOAD: AVG 0.328876 MAX 0.355391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39126.4 LOAD: AVG 0.328876 MAX 0.355391 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39126.4 LOAD: AVG 0.328876 MAX 0.348267 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39126.4 LDB: =============== DONE WITH MIGRATION ================ 39126.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42729000 -863.916 180.113 -244.28 180.113 -455.293 -29.3637 -244.28 -29.3637 -376.33 GPRESSURE: 42729000 -908.617 174.188 -166.265 123.576 -379.23 86.9564 -349.996 -24.8519 -376.822 PRESSAVG: 42729000 -60.5487 25.3203 -22.1783 25.3203 41.8537 -4.39243 -22.1783 -4.39243 -14.1878 GPRESSAVG: 42729000 -60.5954 25.9381 -24.774 25.1551 41.8693 -3.4396 -22.29 -3.67947 -13.8275 TIMING: 42729000 CPU: 39124.8, 0.00966128/step Wall: 39124.8, 0.00966128/step, 19.5131 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42729000 1918.2672 10507.9513 6845.8219 83.0211 -81316.1596 575.2557 0.0000 0.0000 24529.6508 -36856.1916 311.7260 -61385.8423 -36682.9625 309.7174 -565.1797 -554.8897 351818.4176 -10.9609 -10.8512 PRESSURE: 42729500 -355.766 -456.38 -9.82774 -456.38 -116.275 72.7497 -9.82774 72.7497 94.5882 GPRESSURE: 42729500 -129.174 -296.182 -104.968 -412.296 -171.231 30.8499 109.156 -159.265 -2.47227 PRESSAVG: 42729500 -33.1874 -5.42245 45.8624 -5.42245 45.0152 14.2065 45.8624 14.2065 15.8373 GPRESSAVG: 42729500 -30.6753 -4.67166 45.6672 -5.75477 45.9409 14.2477 47.044 15.2594 15.1576 TIMING: 42729500 CPU: 39129.6, 0.00962032/step Wall: 39129.6, 0.00962032/step, 19.429 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42729500 1884.1356 10450.0637 6849.0985 89.6203 -81639.6403 733.7553 0.0000 0.0000 24351.3712 -37281.5956 309.4604 -61632.9668 -37110.4338 309.8158 -125.8177 -100.9592 350484.2326 9.2217 10.1411 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 -163.587 -74.7238 -170.234 -74.7238 398.679 -149.571 -170.234 -149.571 -10.6711 GPRESSURE: 42730000 -121.029 -153.378 -94.6338 -108.039 277.224 -173.179 -41.1613 -139.956 150.912 PRESSAVG: 42730000 -30.3809 -20.0404 18.8147 -20.0404 4.0819 56.9665 18.8147 56.9665 -4.67946 GPRESSAVG: 42730000 -31.026 -20.7013 17.5139 -19.6933 5.99138 56.8201 19.2404 57.6812 -4.32713 TIMING: 42730000 CPU: 39134.5, 0.00963994/step Wall: 39134.5, 0.00963994/step, 19.4673 hours remaining, 3932.921875 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: 42730000 1953.9551 10343.7282 6850.0474 86.8544 -81516.6280 827.1384 0.0000 0.0000 24396.2373 -37058.6671 310.0306 -61454.9044 -36875.3910 309.2948 74.8073 102.3688 351637.5762 -10.3261 -9.7872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42730000 PRESSURE: 42730500 36.1384 -14.8322 128.29 -14.8322 -319.642 37.6476 128.29 37.6476 274.245 GPRESSURE: 42730500 -96.846 -180.302 -59.468 -105.394 -184.216 82.3187 82.0662 -0.118108 402.625 PRESSAVG: 42730500 -13.2019 14.0357 7.31757 14.0357 -11.7719 28.3485 7.31757 28.3485 16.4146 GPRESSAVG: 42730500 -13.406 13.8244 7.9348 14.5435 -13.3956 27.287 8.31967 27.5173 15.5475 TIMING: 42730500 CPU: 39139.2, 0.00959257/step Wall: 39139.2, 0.00959257/step, 19.3703 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42730500 1878.5021 10424.4555 6807.5129 96.4709 -81300.0590 611.8855 0.0000 0.0000 24333.9598 -37147.2723 309.2391 -61481.2321 -36969.8001 308.8239 -3.0861 40.5208 353808.1364 -2.8531 -3.7513 LDB: ============= START OF LOAD BALANCING ============== 39141.4 LDB: ============== END OF LOAD BALANCING =============== 39141.4 LDB: =============== DONE WITH MIGRATION ================ 39141.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39141.8 LDB: Largest compute 2463 load 0.044395 is 13.6% of average load 0.327069 LDB: Average compute 0.012367 is 3.8% of average load 0.327069 LDB: TIME 39141.8 LOAD: AVG 0.327069 MAX 0.352707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39141.8 LOAD: AVG 0.327069 MAX 0.352707 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39141.8 LOAD: AVG 0.327069 MAX 0.346466 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39141.8 LDB: =============== DONE WITH MIGRATION ================ 39141.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42731000 -249.343 -38.0804 -160.742 -38.0804 -130.113 29.5209 -160.742 29.5209 -431.103 GPRESSURE: 42731000 -224.231 -75.9804 -133.772 13.1976 -155.79 1.9837 -67.6859 186.242 -346.192 PRESSAVG: 42731000 34.3055 -28.6053 0.587549 -28.6053 -9.98855 14.9457 0.587549 14.9457 27.0164 GPRESSAVG: 42731000 33.5739 -28.4612 2.67097 -28.1463 -10.3539 16.7626 -0.250086 16.2138 26.9772 TIMING: 42731000 CPU: 39144, 0.00959224/step Wall: 39144, 0.00959225/step, 19.3683 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42731000 1897.1351 10464.3268 6879.5148 91.0452 -81238.3330 628.3152 0.0000 0.0000 24393.2847 -36884.7112 309.9930 -61277.9959 -36707.9007 309.8479 -270.1863 -242.0709 352382.8558 17.1111 16.7324 PRESSURE: 42731500 116.688 77.4666 84.0591 77.4666 -196.576 103.233 84.0591 103.233 -521.219 GPRESSURE: 42731500 156.134 197.882 125.454 72.3496 -176.229 167.312 241.45 24.351 -517.614 PRESSAVG: 42731500 -9.41635 -6.19514 -3.06035 -6.19514 12.9518 33.3947 -3.06035 33.3947 1.70644 GPRESSAVG: 42731500 -8.03804 -5.50113 -3.35341 -6.95682 12.4563 33.7835 0.247176 32.6621 1.8877 TIMING: 42731500 CPU: 39148.9, 0.00972609/step Wall: 39148.9, 0.00972609/step, 19.6372 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42731500 1869.0318 10529.1915 6902.1555 90.1348 -80910.8056 304.2986 0.0000 0.0000 24305.2579 -36910.7354 308.8744 -61215.9933 -36739.9410 310.4299 -200.3690 -179.2362 352007.0967 1.7473 2.1020 PRESSURE: 42732000 -277.131 246.869 50.4311 246.869 11.7923 -128.023 50.4311 -128.023 -203.2 GPRESSURE: 42732000 -186.125 110.011 -164.856 183.274 51.4624 -150.383 162.578 -47.0024 -189.432 PRESSAVG: 42732000 41.843 11.8365 32.2489 11.8365 6.18894 32.3496 32.2489 32.3496 -6.50404 GPRESSAVG: 42732000 42.0673 12.6698 32.2047 11.0599 7.46614 31.7808 32.8969 31.9012 -6.92693 TIMING: 42732000 CPU: 39153.8, 0.00968229/step Wall: 39153.8, 0.0096823/step, 19.5475 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42732000 1929.4748 10443.8022 6893.9546 87.0386 -81359.2009 666.0868 0.0000 0.0000 24353.4969 -36985.3469 309.4874 -61338.8438 -36811.6343 310.4112 -156.1796 -108.0316 351681.5998 13.8426 14.2022 LDB: ============= START OF LOAD BALANCING ============== 39156.9 LDB: ============== END OF LOAD BALANCING =============== 39156.9 LDB: =============== DONE WITH MIGRATION ================ 39156.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39157.3 LDB: Largest compute 2463 load 0.043876 is 13.3% of average load 0.329848 LDB: Average compute 0.012394 is 3.8% of average load 0.329848 LDB: TIME 39157.3 LOAD: AVG 0.329848 MAX 0.355382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39157.3 LOAD: AVG 0.329848 MAX 0.355382 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39157.3 LOAD: AVG 0.329848 MAX 0.348538 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39157.3 LDB: =============== DONE WITH MIGRATION ================ 39157.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42732500 258.117 -345.167 -164.133 -345.167 276.33 -236.942 -164.133 -236.942 87.8018 GPRESSURE: 42732500 291.971 -280.711 -38.6293 -238.162 306.513 -230.743 -70.5695 -147.659 128.334 PRESSAVG: 42732500 29.3142 -5.0528 -38.3546 -5.0528 -43.8307 -32.9378 -38.3546 -32.9378 -17.1769 GPRESSAVG: 42732500 28.9286 -6.1471 -37.3224 -3.12332 -43.1895 -30.2313 -39.2612 -34.4892 -16.6225 TIMING: 42732500 CPU: 39158.6, 0.00969559/step Wall: 39158.6, 0.00969559/step, 19.573 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42732500 1830.0122 10495.0395 6894.7295 93.4549 -81265.9456 794.9022 0.0000 0.0000 24377.9785 -36779.8287 309.7985 -61157.8072 -36596.1852 309.6944 207.4163 242.2728 350993.0651 -10.5645 -10.2945 PRESSURE: 42733000 129.64 129.567 66.352 129.567 -56.5782 52.892 66.352 52.892 46.3643 GPRESSURE: 42733000 173.43 211.711 35.8772 70.2483 -23.429 -39.2937 -78.9512 -47.1971 101.623 PRESSAVG: 42733000 -38.1285 4.58705 75.7115 4.58705 -15.1163 4.54081 75.7115 4.54081 -0.904439 GPRESSAVG: 42733000 -37.3789 2.70329 77.9129 4.52662 -15.4891 4.27147 75.9346 5.81937 0.21629 TIMING: 42733000 CPU: 39163.5, 0.00971557/step Wall: 39163.5, 0.00971557/step, 19.612 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42733000 1840.8975 10594.4742 6888.3517 98.9333 -81391.8362 748.5756 0.0000 0.0000 24579.5825 -36641.0215 312.3605 -61220.6040 -36461.5775 310.8749 39.8086 83.8748 351546.3827 -18.0498 -17.5506 PRESSURE: 42733500 130.595 -247.099 -144.823 -247.099 -254.3 136.332 -144.823 136.332 274.689 GPRESSURE: 42733500 96.3208 -230.375 -217.769 -92.2781 -162.876 54.4518 -138.776 189.596 296.858 PRESSAVG: 42733500 24.2353 -28.9342 6.83164 -28.9342 -17.0713 35.9198 6.83164 35.9198 7.32082 GPRESSAVG: 42733500 23.0153 -31.3243 6.39446 -27.1574 -15.7003 37.5132 8.42021 34.6491 6.12665 TIMING: 42733500 CPU: 39168.3, 0.00961376/step Wall: 39168.3, 0.00961376/step, 19.4051 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42733500 1990.5690 10464.8081 6820.3714 90.9808 -81490.0234 863.8054 0.0000 0.0000 24551.9068 -36707.5819 312.0088 -61259.4887 -36534.2492 312.0171 50.3278 76.7678 351797.0370 4.8283 4.4806 LDB: ============= START OF LOAD BALANCING ============== 39172.4 LDB: ============== END OF LOAD BALANCING =============== 39172.4 LDB: =============== DONE WITH MIGRATION ================ 39172.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39172.8 LDB: Largest compute 2463 load 0.045441 is 13.8% of average load 0.329046 LDB: Average compute 0.012431 is 3.8% of average load 0.329046 LDB: TIME 39172.8 LOAD: AVG 0.329046 MAX 0.361966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39172.8 LOAD: AVG 0.329046 MAX 0.361966 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39172.8 LOAD: AVG 0.329046 MAX 0.348059 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39172.8 LDB: =============== DONE WITH MIGRATION ================ 39172.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42734000 -216.166 235.785 -29.5876 235.785 -586.794 -162.669 -29.5876 -162.669 16.2738 GPRESSURE: 42734000 -205.664 85.4459 -3.17135 243.38 -539.366 -135.821 65.4223 -121.878 5.13049 PRESSAVG: 42734000 12.9652 -6.42281 22.7462 -6.42281 18.4088 -15.7175 22.7462 -15.7175 12.4748 GPRESSAVG: 42734000 13.8016 -7.67011 23.7998 -7.29105 18.1152 -17.3395 20.8803 -15.2129 12.0403 TIMING: 42734000 CPU: 39173.1, 0.00972041/step Wall: 39173.1, 0.00972041/step, 19.619 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42734000 1909.3405 10373.5355 6850.9582 93.8452 -80977.0398 537.2735 0.0000 0.0000 24265.3440 -36946.7428 308.3671 -61212.0868 -36776.4282 310.6405 -262.2288 -246.6333 351477.7341 14.6163 14.6524 PRESSURE: 42734500 289.119 -112.155 -224.202 -112.155 -360.98 169.256 -224.202 169.256 161.075 GPRESSURE: 42734500 161.827 -186.091 -316.859 17.2511 -373.188 -107.787 -303.939 302.325 262.087 PRESSAVG: 42734500 -56.7497 -65.0755 -4.25415 -65.0755 63.6015 8.63377 -4.25415 8.63377 -25.6686 GPRESSAVG: 42734500 -57.0399 -63.6693 -3.52635 -65.9266 62.766 8.06163 -5.54943 7.17412 -24.8866 TIMING: 42734500 CPU: 39178, 0.00974153/step Wall: 39178, 0.00974153/step, 19.6603 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42734500 1852.0312 10550.6464 6891.5531 98.3776 -81285.6742 645.0339 0.0000 0.0000 24356.7545 -36891.2775 309.5288 -61248.0320 -36711.2452 311.0049 29.7380 16.9087 351504.5158 -6.2723 -6.3868 PRESSURE: 42735000 204.431 414.748 -18.2869 414.748 -242.517 122.668 -18.2869 122.668 -121.979 GPRESSURE: 42735000 222.68 301.471 -109.667 435.944 -127.992 207.105 -7.70312 18.7958 -168.835 PRESSAVG: 42735000 -5.57641 19.6779 42.6797 19.6779 5.21021 -5.29798 42.6797 -5.29798 30.1895 GPRESSAVG: 42735000 -6.44646 20.7714 40.9699 21.21 5.20414 -4.26101 43.1494 -6.71929 31.1785 TIMING: 42735000 CPU: 39182.8, 0.00962824/step Wall: 39182.8, 0.00962824/step, 19.4303 hours remaining, 3932.921875 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: 42735000 1906.8545 10504.1428 6908.3318 79.4019 -81380.7622 708.0445 0.0000 0.0000 24466.7068 -36807.2800 310.9261 -61273.9868 -36633.2562 310.7653 -53.3553 -24.7154 352962.9582 9.9411 9.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42735000 WRITING COORDINATES TO DCD FILE AT STEP 42735000 WRITING COORDINATES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 39187.9 LDB: ============== END OF LOAD BALANCING =============== 39187.9 LDB: =============== DONE WITH MIGRATION ================ 39187.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39188.3 LDB: Largest compute 2464 load 0.043708 is 13.3% of average load 0.328689 LDB: Average compute 0.012419 is 3.8% of average load 0.328689 LDB: TIME 39188.3 LOAD: AVG 0.328689 MAX 0.351911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39188.3 LOAD: AVG 0.328689 MAX 0.351911 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39188.3 LOAD: AVG 0.328689 MAX 0.348257 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39188.3 LDB: =============== DONE WITH MIGRATION ================ 39188.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42735500 -595.386 -375.216 -39.7181 -375.216 -527.159 167.3 -39.7181 167.3 521.257 GPRESSURE: 42735500 -493.197 -412.954 -99.9992 -362.405 -495.523 361.591 -183.373 146.113 458.708 PRESSAVG: 42735500 -72.8643 -20.4632 -20.2301 -20.4632 44.8392 -7.5722 -20.2301 -7.5722 19.3444 GPRESSAVG: 42735500 -73.0538 -22.3785 -19.8543 -19.4267 42.7514 -9.42759 -21.6598 -7.18931 19.9629 TIMING: 42735500 CPU: 39187.6, 0.00966537/step Wall: 39187.6, 0.00966537/step, 19.5039 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42735500 1971.5432 10513.6219 6922.8255 85.4538 -81032.9558 494.1763 0.0000 0.0000 24438.4188 -36606.9163 310.5666 -61045.3351 -36427.1035 310.8563 -200.4295 -176.6707 352527.1347 -2.8936 -3.4465 PRESSURE: 42736000 530.751 -20.4791 -57.741 -20.4791 -249.687 28.7478 -57.741 28.7478 414.429 GPRESSURE: 42736000 524.624 60.1413 -113.194 -15.4545 -223.085 -21.4324 69.5711 79.3875 433.542 PRESSAVG: 42736000 -1.8314 -47.9624 -31.914 -47.9624 -45.0974 37.5903 -31.914 37.5903 13.0833 GPRESSAVG: 42736000 -1.71526 -46.7581 -31.4573 -47.7369 -47.1186 34.6512 -31.5317 38.254 14.4089 TIMING: 42736000 CPU: 39192.4, 0.00957688/step Wall: 39192.4, 0.00957688/step, 19.324 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42736000 1950.7892 10491.0284 6935.0649 93.4691 -81239.6096 663.3999 0.0000 0.0000 24634.8229 -36471.0350 313.0625 -61105.8579 -36292.5931 311.3655 231.8312 245.0271 352157.6855 -11.2818 -11.4750 PRESSURE: 42736500 141.209 233.326 -114.516 233.326 80.2274 -410.173 -114.516 -410.173 -125.403 GPRESSURE: 42736500 164.887 132.316 -163.337 204.233 53.4968 -408.823 -199.44 -276.553 -71.6484 PRESSAVG: 42736500 2.56679 23.7346 -25.53 23.7346 2.20442 86.2775 -25.53 86.2775 32.2443 GPRESSAVG: 42736500 2.29614 22.2449 -25.5928 24.5617 0.246726 87.7077 -26.8468 84.1415 31.9851 TIMING: 42736500 CPU: 39197.2, 0.00962249/step Wall: 39197.2, 0.0096225/step, 19.4147 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42736500 1915.4554 10383.3561 6883.5745 80.8857 -81299.7746 749.5837 0.0000 0.0000 24527.9125 -36759.0066 311.7039 -61286.9191 -36586.6399 311.7549 32.0113 48.9117 351080.8589 12.3385 11.5093 LDB: ============= START OF LOAD BALANCING ============== 39203.3 LDB: ============== END OF LOAD BALANCING =============== 39203.3 LDB: =============== DONE WITH MIGRATION ================ 39203.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39203.7 LDB: Largest compute 77 load 0.043487 is 13.3% of average load 0.328167 LDB: Average compute 0.012418 is 3.8% of average load 0.328167 LDB: TIME 39203.7 LOAD: AVG 0.328167 MAX 0.360966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39203.7 LOAD: AVG 0.328167 MAX 0.360966 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39203.7 LOAD: AVG 0.328167 MAX 0.347446 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39203.7 LDB: =============== DONE WITH MIGRATION ================ 39203.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42737000 609.358 74.3842 -139.724 74.3842 47.4013 68.95 -139.724 68.95 189.156 GPRESSURE: 42737000 691.517 -54.2544 -56.3178 -66.6638 42.3526 102.35 -45.3139 202.043 185.89 PRESSAVG: 42737000 -40.9509 4.05319 -9.6948 4.05319 4.95165 -0.080539 -9.6948 -0.0805389 -27.5077 GPRESSAVG: 42737000 -40.4239 6.02119 -9.25791 4.16527 3.98787 -0.786642 -10.3083 1.36913 -28.1683 TIMING: 42737000 CPU: 39202.1, 0.00965156/step Wall: 39202.1, 0.00965156/step, 19.472 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42737000 1839.0059 10429.0671 6912.3991 81.4418 -81194.7018 711.8989 0.0000 0.0000 24433.8403 -36787.0488 310.5084 -61220.8891 -36615.5932 310.6091 281.9718 306.5866 351462.3752 -21.1690 -21.5348 PRESSURE: 42737500 -3.75839 109.773 -33.1229 109.773 -41.2221 -146.469 -33.1229 -146.469 -305.605 GPRESSURE: 42737500 -3.71418 51.8772 -7.94445 61.6861 -27.3369 -119.638 -79.4867 -37.4253 -216.921 PRESSAVG: 42737500 -51.6342 11.466 -56.3619 11.466 48.4256 25.255 -56.3619 25.255 -29.7985 GPRESSAVG: 42737500 -52.4745 10.9171 -56.4045 13.1286 49.2177 26.9216 -55.5676 24.1737 -29.7462 TIMING: 42737500 CPU: 39206.9, 0.00959837/step Wall: 39206.9, 0.00959837/step, 19.3634 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42737500 1881.2535 10401.8255 6929.7382 94.3354 -81431.8242 714.6170 0.0000 0.0000 24371.8195 -37038.2350 309.7203 -61410.0545 -36854.5203 310.2855 -116.8620 -82.6573 350289.6387 -11.0024 -11.0010 PRESSURE: 42738000 -331.411 210.226 81.2595 210.226 107.595 50.6607 81.2595 50.6607 342.334 GPRESSURE: 42738000 -174.102 309.69 40.468 170.253 46.583 -19.8222 -66.4623 136.285 334.455 PRESSAVG: 42738000 -43.8973 10.0819 -76.3544 10.0819 54.3593 -15.3157 -76.3544 -15.3157 5.71051 GPRESSAVG: 42738000 -44.0826 8.91381 -77.5128 7.92341 52.1239 -16.6986 -78.4341 -14.0363 4.50914 TIMING: 42738000 CPU: 39211.7, 0.00968483/step Wall: 39211.7, 0.00968483/step, 19.5365 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42738000 1905.0454 10381.8399 6841.0486 95.3512 -81594.3498 737.2350 0.0000 0.0000 24648.0250 -36985.8046 313.2303 -61633.8296 -36810.2415 309.8948 39.5058 68.9788 350767.6605 5.3909 4.1835 PRESSURE: 42738500 -620.094 -404.916 494.931 -404.916 -248.183 76.939 494.931 76.939 -432.181 GPRESSURE: 42738500 -461.821 -476.165 476.93 -376.791 -400.878 45.9191 467.236 252.056 -377.324 PRESSAVG: 42738500 -78.8414 -11.9657 -19.4406 -11.9657 121.825 10.9176 -19.4406 10.9176 -10.4742 GPRESSAVG: 42738500 -78.1473 -13.148 -17.1891 -11.778 121.53 12.3994 -18.5267 11.602 -10.2878 TIMING: 42738500 CPU: 39216.5, 0.00963855/step Wall: 39216.5, 0.00963856/step, 19.4418 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42738500 1945.0674 10419.8950 6898.2815 99.0277 -81136.6303 484.7225 0.0000 0.0000 24233.5526 -37056.0835 307.9631 -61289.6361 -36883.1229 310.1971 -433.4860 -413.3412 350075.4752 10.8363 11.0315 LDB: ============= START OF LOAD BALANCING ============== 39218.7 LDB: ============== END OF LOAD BALANCING =============== 39218.7 LDB: =============== DONE WITH MIGRATION ================ 39218.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39219.1 LDB: Largest compute 77 load 0.046451 is 14.1% of average load 0.330018 LDB: Average compute 0.012479 is 3.8% of average load 0.330018 LDB: TIME 39219.1 LOAD: AVG 0.330018 MAX 0.357306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39219.1 LOAD: AVG 0.330018 MAX 0.357306 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39219.1 LOAD: AVG 0.330018 MAX 0.349052 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39219.1 LDB: =============== DONE WITH MIGRATION ================ 39219.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42739000 -578.759 330.841 25.6493 330.841 61.6017 -86.6198 25.6493 -86.6198 -414.459 GPRESSURE: 42739000 -501.773 284.162 -109.464 303.731 -31.3116 47.326 109.251 -109.779 -267.249 PRESSAVG: 42739000 -66.5859 -30.6837 1.04356 -30.6837 63.0166 9.70305 1.04356 9.70305 -22.2128 GPRESSAVG: 42739000 -65.9838 -28.7817 2.0448 -30.9969 63.7484 11.9261 1.41874 9.72132 -21.6313 TIMING: 42739000 CPU: 39221.4, 0.00972763/step Wall: 39221.4, 0.00972763/step, 19.6201 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42739000 1937.0578 10471.7846 6826.9725 99.0101 -81164.0793 414.3502 0.0000 0.0000 24412.8620 -37002.0421 310.2418 -61414.9042 -36813.2746 309.6720 -310.5390 -266.7778 351241.3408 -8.5940 -7.9556 PRESSURE: 42739500 127.681 -301.268 -62.7509 -301.268 11.4227 124.488 -62.7509 124.488 516.44 GPRESSURE: 42739500 228.875 -263.326 26.6077 -237.162 99.0758 76.2039 -33.2019 274.626 385.617 PRESSAVG: 42739500 -31.3463 -34.5391 22.3541 -34.5391 46.6376 32.1345 22.3541 32.1345 -35.0661 GPRESSAVG: 42739500 -29.5881 -34.2968 21.6665 -34.0355 46.8745 31.7675 22.1365 32.7434 -35.0714 TIMING: 42739500 CPU: 39226.2, 0.00963282/step Wall: 39226.2, 0.00963281/step, 19.4275 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42739500 1907.2248 10471.5776 6878.5006 85.0544 -81338.4169 589.7212 0.0000 0.0000 24777.7261 -36628.6123 314.8786 -61406.3384 -36450.0994 311.0124 218.5144 237.8558 350395.6526 -6.5916 -5.9283 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 -598.952 -39.4967 248.794 -39.4967 -915.842 132.174 248.794 132.174 -379.043 GPRESSURE: 42740000 -508.566 114.325 234.427 -98.1315 -798.809 103.798 340.988 -41.1659 -541.124 PRESSAVG: 42740000 -17.4739 -8.83755 55.6555 -8.83755 3.8573 23.8455 55.6555 23.8455 -6.50858 GPRESSAVG: 42740000 -17.3974 -10.5294 56.3642 -8.18786 3.92522 24.2067 54.7177 24.4406 -5.91544 TIMING: 42740000 CPU: 39231, 0.00967078/step Wall: 39231, 0.00967079/step, 19.5028 hours remaining, 3932.921875 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: 42740000 1906.7625 10371.3872 6843.7397 93.4364 -81116.7230 490.7302 0.0000 0.0000 24503.7839 -36906.8830 311.3973 -61410.6669 -36738.9599 311.1746 -631.2791 -616.1662 352746.9685 -6.7084 -6.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42740000 LDB: ============= START OF LOAD BALANCING ============== 39234.2 LDB: ============== END OF LOAD BALANCING =============== 39234.2 LDB: =============== DONE WITH MIGRATION ================ 39234.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39234.6 LDB: Largest compute 77 load 0.045344 is 13.7% of average load 0.330815 LDB: Average compute 0.012467 is 3.8% of average load 0.330815 LDB: TIME 39234.6 LOAD: AVG 0.330815 MAX 0.354498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39234.6 LOAD: AVG 0.330815 MAX 0.354498 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39234.6 LOAD: AVG 0.330815 MAX 0.348502 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39234.6 LDB: =============== DONE WITH MIGRATION ================ 39234.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42740500 14.3207 -251.285 -8.63908 -251.285 277.514 157.704 -8.63908 157.704 473.813 GPRESSURE: 42740500 -10.0269 -101.325 74.3079 -17.1874 313.937 140.477 -1.17952 -10.2104 505.551 PRESSAVG: 42740500 6.48912 -9.52643 9.26412 -9.52643 -17.1119 43.4768 9.26412 43.4768 -11.6262 GPRESSAVG: 42740500 8.42227 -7.24061 8.69934 -6.71379 -18.5745 42.2109 8.31152 44.2188 -9.77813 TIMING: 42740500 CPU: 39235.9, 0.00967659/step Wall: 39235.9, 0.00967659/step, 19.5131 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42740500 1911.2592 10525.0722 6894.0297 90.2258 -81392.1914 630.2691 0.0000 0.0000 24633.2016 -36708.1336 313.0419 -61341.3353 -36528.2991 310.7074 255.2159 269.8204 349455.6535 -7.4163 -6.6434 PRESSURE: 42741000 457.39 -36.9659 -67.7277 -36.9659 160.548 -15.2122 -67.7277 -15.2122 832.304 GPRESSURE: 42741000 410.81 137.124 84.2122 -0.433898 395.13 46.8384 -64.7125 -208.352 767.806 PRESSAVG: 42741000 32.1169 -33.9152 42.6221 -33.9152 -23.7345 21.9803 42.6221 21.9803 -24.099 GPRESSAVG: 42741000 31.7836 -32.0935 42.277 -35.1182 -24.3231 22.5106 42.4001 20.3155 -25.3003 TIMING: 42741000 CPU: 39240.7, 0.00962474/step Wall: 39240.7, 0.00962474/step, 19.4072 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42741000 1900.9106 10499.8089 6905.7015 88.9989 -81263.6572 697.5324 0.0000 0.0000 24475.7567 -36694.9483 311.0411 -61170.7050 -36516.2434 311.7089 483.4141 524.5819 349550.2755 -5.2388 -5.9466 PRESSURE: 42741500 -59.5179 -79.6042 86.2855 -79.6042 209.516 -205.957 86.2855 -205.957 55.3514 GPRESSURE: 42741500 -83.7603 -250.771 59.7627 -90.0205 269.955 -77.658 -12.1443 -255.007 113.594 PRESSAVG: 42741500 -31.7818 52.2428 -33.2273 52.2428 7.64436 69.2346 -33.2273 69.2346 5.64434 GPRESSAVG: 42741500 -31.542 51.1878 -33.2438 53.9577 6.95423 69.91 -33.2283 70.1134 4.86328 TIMING: 42741500 CPU: 39245.5, 0.00969288/step Wall: 39245.5, 0.00969288/step, 19.5433 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42741500 1932.3651 10333.1989 6875.7323 90.1688 -81473.8329 881.3987 0.0000 0.0000 24394.6282 -36966.3409 310.0101 -61360.9691 -36783.5174 310.8531 68.4498 99.9297 351745.2267 -6.1644 -6.5748 LDB: ============= START OF LOAD BALANCING ============== 39249.7 LDB: ============== END OF LOAD BALANCING =============== 39249.7 LDB: =============== DONE WITH MIGRATION ================ 39249.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39250.1 LDB: Largest compute 77 load 0.045663 is 13.8% of average load 0.331640 LDB: Average compute 0.012470 is 3.8% of average load 0.331640 LDB: TIME 39250.1 LOAD: AVG 0.33164 MAX 0.358022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39250.1 LOAD: AVG 0.33164 MAX 0.358022 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39250.1 LOAD: AVG 0.33164 MAX 0.351274 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39250.1 LDB: =============== DONE WITH MIGRATION ================ 39250.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42742000 315.692 256.969 -76.9768 256.969 -636.846 -25.8773 -76.9768 -25.8773 26.7423 GPRESSURE: 42742000 286.657 149.371 -180.952 71.6714 -515.874 24.258 -84.6363 -73.3546 -10.5516 PRESSAVG: 42742000 42.412 -22.0135 -16.5517 -22.0135 -16.3465 -6.26503 -16.5517 -6.26503 7.72721 GPRESSAVG: 42742000 39.8747 -22.4099 -16.7983 -24.8362 -13.7147 -5.16376 -16.4451 -7.33922 7.66746 TIMING: 42742000 CPU: 39250.4, 0.00972237/step Wall: 39250.4, 0.00972237/step, 19.6014 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42742000 1906.1602 10543.4951 6880.9560 86.7036 -81676.7993 784.5237 0.0000 0.0000 24503.9142 -36971.0466 311.3989 -61474.9607 -36793.4284 310.3882 -98.1375 -79.9230 349610.1538 11.2642 11.2758 PRESSURE: 42742500 -267.596 100.419 -84.4608 100.419 -245.221 111.643 -84.4608 111.643 71.1622 GPRESSURE: 42742500 -288.456 43.5992 22.6203 125.325 -293.622 195.234 -7.00684 191.504 115.654 PRESSAVG: 42742500 -19.8824 34.5276 5.06759 34.5276 -52.7526 -5.64638 5.06759 -5.64638 23.4263 GPRESSAVG: 42742500 -20.326 32.2032 6.90688 35.2624 -54.1092 -5.24807 4.40662 -6.4661 23.6657 TIMING: 42742500 CPU: 39255.3, 0.00974541/step Wall: 39255.3, 0.00974541/step, 19.6465 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42742500 1888.2931 10387.8858 6928.3159 84.1626 -81473.1665 735.0000 0.0000 0.0000 24673.8766 -36775.6326 313.5588 -61449.5092 -36581.9914 311.6282 -147.2184 -155.4748 351143.9117 -16.4029 -16.9232 PRESSURE: 42743000 114.543 179.254 -104.844 179.254 582.477 76.9192 -104.844 76.9192 -288.048 GPRESSURE: 42743000 240.656 4.00387 -250.043 123.903 528.575 118.972 -156.108 110.804 -290.674 PRESSAVG: 42743000 -91.8695 -14.0805 -7.69139 -14.0805 63.0439 36.8467 -7.69139 36.8467 20.6775 GPRESSAVG: 42743000 -91.9147 -14.6376 -7.68261 -11.5582 62.8086 35.5394 -7.64676 36.1565 20.1263 TIMING: 42743000 CPU: 39260.1, 0.0096839/step Wall: 39260.1, 0.0096839/step, 19.5211 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42743000 1899.7974 10436.7207 6884.1662 88.1362 -81672.6609 721.2461 0.0000 0.0000 24498.2354 -37144.3588 311.3268 -61642.5943 -36970.1858 311.0963 136.3239 159.5187 348628.8151 -2.7160 -2.9933 LDB: ============= START OF LOAD BALANCING ============== 39265.2 LDB: ============== END OF LOAD BALANCING =============== 39265.2 LDB: =============== DONE WITH MIGRATION ================ 39265.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39265.6 LDB: Largest compute 2463 load 0.046788 is 14.2% of average load 0.328696 LDB: Average compute 0.012424 is 3.8% of average load 0.328696 LDB: TIME 39265.6 LOAD: AVG 0.328696 MAX 0.352304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39265.6 LOAD: AVG 0.328696 MAX 0.352304 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39265.6 LOAD: AVG 0.328696 MAX 0.346373 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39265.6 LDB: =============== DONE WITH MIGRATION ================ 39265.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42743500 76.6903 197.204 -205.662 197.204 -260.546 -202.961 -205.662 -202.961 87.0963 GPRESSURE: 42743500 168.147 208.344 -201.041 196.64 -326.644 -351.895 -254.18 -73.3472 171.068 PRESSAVG: 42743500 -58.7052 -53.2211 -9.64285 -53.2211 47.1035 -2.72438 -9.64285 -2.72438 8.54445 GPRESSAVG: 42743500 -60.2897 -53.6996 -9.78616 -53.1238 48.1319 -2.05946 -8.76388 -3.66664 7.54176 TIMING: 42743500 CPU: 39265, 0.00967457/step Wall: 39265, 0.00967457/step, 19.501 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42743500 1834.6971 10374.7961 6897.5897 80.2777 -81356.8463 651.4283 0.0000 0.0000 24684.3217 -36833.7358 313.6916 -61518.0575 -36641.8812 311.5595 -32.2533 4.1908 351377.0518 -1.0191 -1.5387 PRESSURE: 42744000 -432.384 259.148 -439.723 259.148 -38.9547 222.682 -439.723 222.682 -142.602 GPRESSURE: 42744000 -436.489 158.809 -391.94 300.68 28.1647 52.5904 -360.775 279.338 -169.151 PRESSAVG: 42744000 8.66827 11.2123 24.1755 11.2123 1.39747 -0.567151 24.1755 -0.567151 0.601465 GPRESSAVG: 42744000 6.68728 13.2534 23.6925 11.1403 3.1252 -0.902946 22.7082 -0.0338967 1.95273 TIMING: 42744000 CPU: 39269.8, 0.00965642/step Wall: 39269.8, 0.00965642/step, 19.463 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42744000 1899.8243 10507.9859 6848.7028 86.5379 -81392.6053 632.1727 0.0000 0.0000 24300.7660 -37116.6156 308.8173 -61417.3816 -36946.6449 310.5542 -204.6471 -192.4920 351484.6807 3.5557 3.9217 PRESSURE: 42744500 -125.866 -153.995 -556.577 -153.995 -238.125 -89.9933 -556.577 -89.9933 0.7571 GPRESSURE: 42744500 -119.15 -45.4126 -476.391 -249.718 -168.717 24.486 -560.233 -104.809 -80.3278 PRESSAVG: 42744500 -11.9956 25.6498 -32.8245 25.6498 11.7256 -38.8932 -32.8245 -38.8932 20.5786 GPRESSAVG: 42744500 -10.0008 22.7671 -32.3361 25.392 11.3721 -39.006 -32.3144 -38.4894 18.2251 TIMING: 42744500 CPU: 39274.6, 0.00965989/step Wall: 39274.6, 0.00965989/step, 19.4687 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42744500 1896.3091 10331.1842 6928.7113 74.7744 -81609.5941 801.4316 0.0000 0.0000 24321.3853 -37255.7983 309.0793 -61577.1836 -37074.4251 308.5889 -121.0778 -122.7313 350798.5458 6.7695 6.5321 LDB: ============= START OF LOAD BALANCING ============== 39280.7 LDB: ============== END OF LOAD BALANCING =============== 39280.7 LDB: =============== DONE WITH MIGRATION ================ 39280.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39281 LDB: Largest compute 2463 load 0.042142 is 12.8% of average load 0.328409 LDB: Average compute 0.012411 is 3.8% of average load 0.328409 LDB: TIME 39281 LOAD: AVG 0.328409 MAX 0.349796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39281.1 LOAD: AVG 0.328409 MAX 0.349796 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39281.1 LOAD: AVG 0.328409 MAX 0.347528 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39281.1 LDB: =============== DONE WITH MIGRATION ================ 39281.1 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 -29.2402 -331.945 -15.5031 -331.945 567.47 259.845 -15.5031 259.845 -189.795 GPRESSURE: 42745000 127.424 -154.551 -90.4455 -313.603 452.907 312.307 144.555 198.325 -133.435 PRESSAVG: 42745000 27.3189 -45.7106 26.3534 -45.7106 44.8718 -22.8078 26.3534 -22.8078 31.7554 GPRESSAVG: 42745000 27.5244 -46.0312 25.1636 -45.7576 43.7687 -23.5094 25.3375 -24.2546 31.941 TIMING: 42745000 CPU: 39279.5, 0.00970366/step Wall: 39279.5, 0.00970366/step, 19.5556 hours remaining, 3932.921875 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: 42745000 1925.9591 10483.6227 6918.0851 79.5424 -81679.4867 929.9410 0.0000 0.0000 24403.2213 -36939.1152 310.1193 -61342.3365 -36758.6306 310.1779 116.1449 148.9654 351555.3818 34.6487 34.4113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42745000 PRESSURE: 42745500 -636.005 -6.65043 -146.737 -6.65043 277.312 327.588 -146.737 327.588 -500.405 GPRESSURE: 42745500 -402.54 -33.3716 -156.723 -60.9356 180.608 109.261 -159.865 77.3711 -635.862 PRESSAVG: 42745500 28.1719 -25.0786 -0.579733 -25.0786 23.3941 5.30756 -0.579733 5.30756 10.6368 GPRESSAVG: 42745500 28.2988 -21.454 -1.31095 -26.1491 24.3283 5.15235 -3.60105 5.96442 12.3877 TIMING: 42745500 CPU: 39284.3, 0.00964129/step Wall: 39284.3, 0.00964129/step, 19.4285 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42745500 1869.1119 10371.1308 6867.2362 75.3294 -81522.0332 732.6515 0.0000 0.0000 24593.1687 -37013.4047 312.5332 -61606.5734 -36821.5546 310.4370 -286.3660 -285.9315 350499.2378 20.7343 21.6716 PRESSURE: 42746000 358.302 -243.854 101.235 -243.854 105.364 -73.8921 101.235 -73.8921 119.328 GPRESSURE: 42746000 423.2 -229.091 87.1463 -264.843 158.38 -158.159 -164.828 -106.539 72.8374 PRESSAVG: 42746000 -71.4429 -21.9077 40.593 -21.9077 39.3453 34.1199 40.593 34.1199 -32.4856 GPRESSAVG: 42746000 -69.9584 -22.7069 42.5064 -20.2341 39.7452 34.5944 38.8011 36.4784 -30.9152 TIMING: 42746000 CPU: 39289.1, 0.00963132/step Wall: 39289.1, 0.00963132/step, 19.4071 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42746000 1845.9774 10526.5918 6936.4492 79.9058 -81834.5687 874.2228 0.0000 0.0000 24428.9986 -37142.4233 310.4469 -61571.4218 -36966.1286 310.1980 194.3316 218.1390 351587.7337 -21.5277 -20.3762 PRESSURE: 42746500 -105.066 193.97 -406.901 193.97 -258.97 -488.768 -406.901 -488.768 -226.777 GPRESSURE: 42746500 -60.665 114.988 -365.814 193.526 -125.54 -368.705 -297.984 -472.798 -326.751 PRESSAVG: 42746500 -68.8455 -33.3892 -20.4732 -33.3892 54.0456 -28.5901 -20.4732 -28.5901 -11.5162 GPRESSAVG: 42746500 -68.6599 -32.5417 -21.5718 -32.4603 53.4987 -26.166 -20.2716 -27.6964 -11.7533 TIMING: 42746500 CPU: 39293.9, 0.00959488/step Wall: 39293.9, 0.00959488/step, 19.3323 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42746500 1916.3974 10444.4667 6919.2127 91.0897 -81780.0924 874.8005 0.0000 0.0000 24519.3571 -37014.7682 311.5952 -61534.1253 -36834.9481 309.6296 -196.9378 -170.9853 351124.7671 -8.7720 -8.9715 LDB: ============= START OF LOAD BALANCING ============== 39296.1 LDB: ============== END OF LOAD BALANCING =============== 39296.1 LDB: =============== DONE WITH MIGRATION ================ 39296.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39296.5 LDB: Largest compute 2463 load 0.043557 is 13.2% of average load 0.329273 LDB: Average compute 0.012430 is 3.8% of average load 0.329273 LDB: TIME 39296.5 LOAD: AVG 0.329273 MAX 0.35236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39296.5 LOAD: AVG 0.329273 MAX 0.35236 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39296.5 LOAD: AVG 0.329273 MAX 0.348829 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39296.5 LDB: =============== DONE WITH MIGRATION ================ 39296.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42747000 12.8511 77.4308 312.007 77.4308 157.211 -129.985 312.007 -129.985 8.29958 GPRESSURE: 42747000 51.3816 104.001 420.649 34.625 228.606 -134.955 394.91 158.83 -45.9201 PRESSAVG: 42747000 -18.9985 4.80107 2.07569 4.80107 62.5518 -5.70939 2.07569 -5.70939 10.3477 GPRESSAVG: 42747000 -18.7509 4.05226 2.18635 3.66026 61.4901 -4.96744 2.94476 -4.51778 11.4728 TIMING: 42747000 CPU: 39298.7, 0.00963897/step Wall: 39298.7, 0.00963897/step, 19.4198 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42747000 1917.4403 10453.4944 6880.5198 109.3691 -81304.3256 756.4734 0.0000 0.0000 24293.3714 -36893.6571 308.7233 -61187.0285 -36712.7961 311.5223 59.4538 78.0226 352055.5075 17.9670 18.0707 PRESSURE: 42747500 429.682 298.695 446.891 298.695 -185.546 -108.507 446.891 -108.507 45.6019 GPRESSURE: 42747500 463.122 188.201 392.966 348.186 -312.927 -150.363 558.187 4.48261 144.713 PRESSAVG: 42747500 -12.2589 -26.5246 7.85899 -26.5246 -23.4475 -7.39778 7.85899 -7.39778 -5.06355 GPRESSAVG: 42747500 -13.6259 -26.1402 7.45365 -25.9074 -23.2478 -8.49869 7.01178 -10.2638 -3.09292 TIMING: 42747500 CPU: 39303.5, 0.00960257/step Wall: 39303.5, 0.00960257/step, 19.3452 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42747500 1892.5807 10385.1243 6887.9895 94.2428 -81364.7266 602.2296 0.0000 0.0000 24469.7394 -37032.8203 310.9646 -61502.5597 -36859.3759 311.2061 96.5793 98.3029 350122.1305 -13.5900 -13.3222 PRESSURE: 42748000 48.2268 -209.703 157.229 -209.703 -239.745 122.93 157.229 122.93 459.473 GPRESSURE: 42748000 40.0862 -213.021 83.3615 -40.6204 -288.979 59.0481 124.217 126.398 543.214 PRESSAVG: 42748000 -6.36042 -43.6781 -73.2242 -43.6781 52.1648 -19.7256 -73.2242 -19.7256 -18.6202 GPRESSAVG: 42748000 -5.49967 -43.8512 -73.395 -42.0676 51.9394 -18.902 -71.3341 -20.1248 -19.7441 TIMING: 42748000 CPU: 39308.3, 0.00955986/step Wall: 39308.3, 0.00955986/step, 19.2578 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42748000 1909.0559 10411.3861 6841.7045 85.6856 -81644.5658 834.6028 0.0000 0.0000 24370.7235 -37191.4074 309.7063 -61562.1309 -37020.1651 309.7130 89.3184 98.1070 349959.5561 9.0614 8.8986 LDB: ============= START OF LOAD BALANCING ============== 39311.5 LDB: ============== END OF LOAD BALANCING =============== 39311.5 LDB: =============== DONE WITH MIGRATION ================ 39311.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39311.8 LDB: Largest compute 2557 load 0.043843 is 13.3% of average load 0.330193 LDB: Average compute 0.012449 is 3.8% of average load 0.330193 LDB: TIME 39311.8 LOAD: AVG 0.330193 MAX 0.358165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39311.8 LOAD: AVG 0.330193 MAX 0.358165 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39311.8 LOAD: AVG 0.330193 MAX 0.348929 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39311.8 LDB: =============== DONE WITH MIGRATION ================ 39311.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42748500 51.5256 -164.588 -43.4883 -164.588 -8.80468 57.6418 -43.4883 57.6418 -462.752 GPRESSURE: 42748500 70.1831 -379.136 126.079 -312.939 -2.02692 -33.4203 33.5838 -33.5054 -438.394 PRESSAVG: 42748500 -89.7433 -31.6156 -51.0329 -31.6156 41.9761 -9.60321 -51.0329 -9.60321 -14.5391 GPRESSAVG: 42748500 -88.8461 -30.9304 -51.6807 -33.9178 39.8706 -9.2607 -49.8771 -10.9482 -14.6948 TIMING: 42748500 CPU: 39313.1, 0.00960111/step Wall: 39313.1, 0.00960111/step, 19.3396 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42748500 1836.5193 10401.4997 6837.7445 67.8425 -81231.1774 425.8026 0.0000 0.0000 24339.1757 -37322.5930 309.3054 -61661.7687 -37143.3798 309.1424 -140.0103 -123.4125 350568.9582 -20.7688 -21.2234 PRESSURE: 42749000 -363.663 272.081 -73.8426 272.081 -450.172 195.77 -73.8426 195.77 141.109 GPRESSURE: 42749000 -304.12 102.229 -153.881 287.612 -439.748 156.571 14.7891 131.815 140.96 PRESSAVG: 42749000 -35.9404 -23.7995 -32.4154 -23.7995 -43.9984 -7.74214 -32.4154 -7.74214 -10.9999 GPRESSAVG: 42749000 -34.3835 -24.6065 -33.0293 -22.8495 -44.4714 -7.3433 -30.8869 -7.48687 -10.4985 TIMING: 42749000 CPU: 39317.9, 0.0096453/step Wall: 39317.9, 0.0096453/step, 19.4273 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42749000 1862.5773 10305.9583 6886.4728 91.4592 -81580.1825 809.0524 0.0000 0.0000 24424.1351 -37200.5275 310.3851 -61624.6626 -37017.5736 309.2428 -224.2420 -200.9693 350823.1450 -30.3129 -29.7845 PRESSURE: 42749500 39.7926 23.6353 -313.742 23.6353 -131.629 -129.41 -313.742 -129.41 490.906 GPRESSURE: 42749500 -24.2098 -42.6843 -338.657 67.3949 31.5304 -52.5087 -225.612 -123.292 453.53 PRESSAVG: 42749500 10.1216 -24.172 -43.6705 -24.172 -38.989 -11.0224 -43.6705 -11.0224 -6.90223 GPRESSAVG: 42749500 9.48589 -23.6161 -43.0929 -23.2115 -38.8285 -11.5275 -43.848 -10.9715 -6.22607 TIMING: 42749500 CPU: 39322.7, 0.00965953/step Wall: 39322.7, 0.00965953/step, 19.4546 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42749500 1894.4429 10425.3794 6859.6673 79.3572 -81403.7860 737.9224 0.0000 0.0000 24118.2708 -37288.7461 306.4981 -61407.0169 -37106.2037 309.4986 133.0232 153.6169 350457.2872 -11.9232 -11.8562 LDB: ============= START OF LOAD BALANCING ============== 39326.9 LDB: ============== END OF LOAD BALANCING =============== 39326.9 LDB: =============== DONE WITH MIGRATION ================ 39326.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39327.3 LDB: Largest compute 78 load 0.045024 is 13.6% of average load 0.329927 LDB: Average compute 0.012396 is 3.8% of average load 0.329927 LDB: TIME 39327.3 LOAD: AVG 0.329927 MAX 0.358733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39327.3 LOAD: AVG 0.329927 MAX 0.358733 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39327.3 LOAD: AVG 0.329927 MAX 0.348763 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39327.3 LDB: =============== DONE WITH MIGRATION ================ 39327.3 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 PRESSURE: 42750000 11.0998 -326.323 142.577 -326.323 -617.698 -0.100703 142.577 -0.100703 -524.267 GPRESSURE: 42750000 97.5609 -306.5 178.301 -380.729 -527.357 110.97 -89.7353 99.2765 -642.942 PRESSAVG: 42750000 2.03065 -75.0946 24.0602 -75.0946 11.1674 -38.9964 24.0602 -38.9964 21.5105 GPRESSAVG: 42750000 4.18807 -75.8476 24.2991 -75.0211 10.1081 -39.6377 23.4007 -38.9955 21.6402 TIMING: 42750000 CPU: 39327.6, 0.00969227/step Wall: 39327.6, 0.00969227/step, 19.5191 hours remaining, 3932.921875 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: 42750000 1871.1589 10429.7700 6875.3584 91.8074 -81363.2364 536.5187 0.0000 0.0000 24577.9033 -36980.7197 312.3392 -61558.6230 -36796.9064 310.0822 -376.9553 -357.5795 350549.8957 11.5695 11.9788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42750000 WRITING VELOCITIES TO RESTART FILE AT STEP 42750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42750500 -112.818 -55.5637 -18.9677 -55.5637 -115.687 -95.6067 -18.9677 -95.6067 -821.4 GPRESSURE: 42750500 107.688 -15.4628 4.64318 57.3316 -274.735 -235.881 -52.2974 -239.944 -808.405 PRESSAVG: 42750500 -27.7521 -48.1768 -39.2527 -48.1768 3.67024 -26.1565 -39.2527 -26.1565 -22.6952 GPRESSAVG: 42750500 -26.768 -49.319 -37.4453 -48.1336 3.2907 -24.4438 -38.4791 -28.2545 -22.903 TIMING: 42750500 CPU: 39332.4, 0.0095843/step Wall: 39332.4, 0.0095843/step, 19.3004 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42750500 1851.7030 10423.5553 6763.2410 108.3562 -81382.2654 489.6869 0.0000 0.0000 24385.3092 -37360.4136 309.8917 -61745.7228 -37184.3947 310.0826 -349.9682 -325.1505 350878.5837 -15.5924 -15.4601 PRESSURE: 42751000 -300.348 225.477 -159.664 225.477 -120.117 -148.53 -159.664 -148.53 -139.65 GPRESSURE: 42751000 -284.243 235.628 -254.11 359.004 -66.0906 21.7926 -55.7393 -248.827 -167.818 PRESSAVG: 42751000 -16.8274 -84.8153 -49.4177 -84.8153 5.68423 -5.98073 -49.4177 -5.98073 -19.9607 GPRESSAVG: 42751000 -15.6492 -84.0208 -50.2978 -88.2444 5.39566 -5.38755 -48.0422 -6.0348 -20.8392 TIMING: 42751000 CPU: 39337.2, 0.0096339/step Wall: 39337.2, 0.0096339/step, 19.3989 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42751000 1913.7952 10610.8998 6839.0911 92.5600 -81569.3646 554.4959 0.0000 0.0000 24275.1718 -37283.3508 308.4920 -61558.5226 -37112.8117 308.9569 -186.7050 -172.7174 350299.0459 -10.3680 -10.3643 LDB: ============= START OF LOAD BALANCING ============== 39342.3 LDB: ============== END OF LOAD BALANCING =============== 39342.3 LDB: =============== DONE WITH MIGRATION ================ 39342.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39342.7 LDB: Largest compute 2463 load 0.043514 is 13.2% of average load 0.329356 LDB: Average compute 0.012456 is 3.8% of average load 0.329356 LDB: TIME 39342.7 LOAD: AVG 0.329356 MAX 0.352796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39342.7 LOAD: AVG 0.329356 MAX 0.352796 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39342.7 LOAD: AVG 0.329356 MAX 0.348116 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39342.7 LDB: =============== DONE WITH MIGRATION ================ 39342.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42751500 -234.121 -158.221 -160.515 -158.221 -279.751 64.1676 -160.515 64.1676 15.6496 GPRESSURE: 42751500 -276.738 -164.466 -232.894 -54.9792 -284.812 -111.498 -173.111 232.068 59.8045 PRESSAVG: 42751500 25.6126 10.7635 -20.9865 10.7635 5.55857 4.03714 -20.9865 4.03714 -5.2142 GPRESSAVG: 42751500 25.1624 10.9867 -22.6825 12.2018 6.13912 3.41343 -19.6943 2.1871 -4.47755 TIMING: 42751500 CPU: 39342, 0.00964873/step Wall: 39342, 0.00964872/step, 19.4274 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42751500 1913.1195 10379.3969 6877.8238 93.7648 -81484.4577 550.5499 0.0000 0.0000 24118.9786 -37550.8243 306.5071 -61669.8029 -37370.6780 308.7965 -166.0742 -167.2483 351602.3310 8.6523 8.9413 PRESSURE: 42752000 337.492 73.048 -101.373 73.048 -357.962 -25.1998 -101.373 -25.1998 230.985 GPRESSURE: 42752000 313.96 105.564 -168.24 40.898 -273.616 -49.9381 69.482 -36.6208 305.856 PRESSAVG: 42752000 39.4131 24.8666 -43.1253 24.8666 6.46838 -51.4265 -43.1253 -51.4265 -0.323792 GPRESSAVG: 42752000 39.3716 26.4252 -43.8231 23.1787 6.36399 -48.4144 -43.455 -53.4518 0.935348 TIMING: 42752000 CPU: 39346.9, 0.00967619/step Wall: 39346.9, 0.00967619/step, 19.4814 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42752000 1882.9969 10234.5042 6887.7543 82.3014 -81554.1367 789.4961 0.0000 0.0000 24232.7354 -37444.3483 307.9528 -61677.0837 -37267.7545 308.1198 70.1719 115.3999 348682.2865 15.1859 15.5570 PRESSURE: 42752500 -263.48 -111.206 -57.24 -111.206 -378.344 69.586 -57.24 69.586 -607.522 GPRESSURE: 42752500 -301.076 -61.1192 -3.97132 -193.453 -356.1 -31.0948 -256.846 29.4402 -577.893 PRESSAVG: 42752500 -39.0907 6.066 -5.64022 6.066 24.3696 -27.7639 -5.64022 -27.7639 22.8851 GPRESSAVG: 42752500 -39.6715 5.46869 -6.83505 5.00496 23.3872 -29.4742 -6.08496 -27.009 22.2087 TIMING: 42752500 CPU: 39351.7, 0.00962993/step Wall: 39351.7, 0.00962994/step, 19.3869 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42752500 1926.2487 10387.3774 6933.2218 89.8985 -81333.2517 386.4585 0.0000 0.0000 24280.4976 -37329.5491 308.5597 -61610.0467 -37153.2334 310.1670 -416.4490 -411.6898 350737.3794 2.7213 1.9748 LDB: ============= START OF LOAD BALANCING ============== 39357.7 LDB: ============== END OF LOAD BALANCING =============== 39357.7 LDB: =============== DONE WITH MIGRATION ================ 39357.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39358.1 LDB: Largest compute 2463 load 0.045081 is 13.7% of average load 0.329149 LDB: Average compute 0.012474 is 3.8% of average load 0.329149 LDB: TIME 39358.1 LOAD: AVG 0.329149 MAX 0.351294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39358.1 LOAD: AVG 0.329149 MAX 0.351294 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39358.1 LOAD: AVG 0.329149 MAX 0.347564 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39358.1 LDB: =============== DONE WITH MIGRATION ================ 39358.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42753000 249.001 -516.143 426.444 -516.143 -164.525 51.9808 426.444 51.9808 242.872 GPRESSURE: 42753000 315.728 -457.927 607.078 -510.818 -140.754 117.227 333.363 159.623 226.149 PRESSAVG: 42753000 -7.30917 23.589 3.66213 23.589 15.8018 -53.0182 3.66213 -53.0182 7.05288 GPRESSAVG: 42753000 -7.53032 24.2334 2.86492 24.2626 17.4003 -52.8006 5.95756 -55.4478 7.38106 TIMING: 42753000 CPU: 39356.5, 0.0096727/step Wall: 39356.5, 0.00967269/step, 19.4717 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42753000 1870.0103 10540.4576 6898.7751 89.3412 -81772.6184 799.6133 0.0000 0.0000 24489.9454 -37084.4754 311.2214 -61574.4209 -36910.2823 309.1083 109.1159 133.7077 350342.8581 5.1818 5.7503 PRESSURE: 42753500 -228.085 -199.894 320.191 -199.894 -398.212 21.7565 320.191 21.7565 -361.759 GPRESSURE: 42753500 -15.0313 -281.695 372.039 -221.969 -428.107 -121.264 190.11 144.512 -403.576 PRESSAVG: 42753500 -77.1592 -13.5284 -10.0579 -13.5284 55.1582 -40.9518 -10.0579 -40.9518 -20.0838 GPRESSAVG: 42753500 -75.6586 -14.6608 -10.5847 -12.2232 55.6873 -41.1695 -10.058 -41.5589 -19.0985 TIMING: 42753500 CPU: 39361.3, 0.00960156/step Wall: 39361.3, 0.00960156/step, 19.3271 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42753500 1906.8436 10544.8571 6901.7777 89.9474 -81689.0729 590.8886 0.0000 0.0000 24288.5106 -37366.2478 308.6616 -61654.7584 -37195.1821 310.0416 -329.3523 -282.2381 349511.8231 -14.0283 -13.0232 PRESSURE: 42754000 -787.934 -42.1775 -141.901 -42.1775 -76.9138 -94.9234 -141.901 -94.9234 -228.485 GPRESSURE: 42754000 -690.443 -239.432 72.3507 -67.0325 -59.1548 -106.582 -184.584 -200.821 -294.544 PRESSAVG: 42754000 -66.6126 -41.5036 -40.162 -41.5036 13.8423 24.2551 -40.162 24.2551 -12.7677 GPRESSAVG: 42754000 -66.5829 -39.9921 -38.9007 -42.9248 16.0203 25.5789 -37.0136 25.3489 -12.505 TIMING: 42754000 CPU: 39366.1, 0.00962036/step Wall: 39366.1, 0.00962036/step, 19.3636 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42754000 1883.8094 10399.2673 6852.8412 91.3857 -81333.0521 476.7993 0.0000 0.0000 24327.1481 -37301.8011 309.1526 -61628.9493 -37116.2494 309.2128 -364.4441 -348.0473 350691.9121 -21.8460 -21.0225 PRESSURE: 42754500 -535.182 141.542 15.9355 141.542 -580.167 73.6798 15.9355 73.6798 -31.4827 GPRESSURE: 42754500 -425.382 93.4917 -19.5538 256.755 -500.765 3.18498 42.3625 55.6262 -143.884 PRESSAVG: 42754500 -60.3402 -10.6613 -6.40212 -10.6613 48.5619 53.4667 -6.40212 53.4667 7.82761 GPRESSAVG: 42754500 -61.0172 -9.84525 -7.95536 -9.17703 49.6704 50.937 -6.27492 54.6774 10.4797 TIMING: 42754500 CPU: 39370.9, 0.00956159/step Wall: 39370.9, 0.00956159/step, 19.244 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42754500 1878.9042 10492.7928 6902.3224 77.9719 -81248.5600 576.9699 0.0000 0.0000 24400.7008 -36918.8981 310.0873 -61319.5989 -36741.1414 309.8039 -382.2774 -356.6766 351413.6739 -1.3169 -0.2890 LDB: ============= START OF LOAD BALANCING ============== 39373.1 LDB: ============== END OF LOAD BALANCING =============== 39373.1 LDB: =============== DONE WITH MIGRATION ================ 39373.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39373.5 LDB: Largest compute 2661 load 0.042917 is 13.0% of average load 0.329870 LDB: Average compute 0.012451 is 3.8% of average load 0.329870 LDB: TIME 39373.5 LOAD: AVG 0.32987 MAX 0.35184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39373.5 LOAD: AVG 0.32987 MAX 0.35184 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39373.5 LOAD: AVG 0.32987 MAX 0.349108 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39373.5 LDB: =============== DONE WITH MIGRATION ================ 39373.5 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 421.328 53.3764 -212.637 53.3764 -114.627 26.7763 -212.637 26.7763 231.542 GPRESSURE: 42755000 394.518 -53.5625 -23.994 31.6753 -35.8606 -120.049 -218.92 215.623 178.734 PRESSAVG: 42755000 -7.06108 24.5145 -0.238233 24.5145 -28.9041 11.3195 -0.238233 11.3195 34.5854 GPRESSAVG: 42755000 -6.3826 24.7559 0.183929 27.9265 -30.5677 11.7732 -0.821387 11.0563 32.9883 TIMING: 42755000 CPU: 39375.7, 0.00962698/step Wall: 39375.7, 0.00962698/step, 19.3743 hours remaining, 3932.921875 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: 42755000 1926.7707 10448.7517 6861.2890 103.6578 -81038.3263 451.3818 0.0000 0.0000 24547.0037 -36699.4717 311.9465 -61246.4754 -36522.8876 311.1392 179.4143 179.1303 350458.2185 -0.4599 -1.3207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42755000 PRESSURE: 42755500 -739.099 144.368 -195.866 144.368 -102.256 -240.296 -195.866 -240.296 72.7356 GPRESSURE: 42755500 -636.687 257.303 -303.315 207.557 -62.0408 -325.485 -114.651 -138.885 -11.2266 PRESSAVG: 42755500 -38.9688 51.9611 3.62017 51.9611 -6.78325 11.0413 3.62017 11.0413 -12.0541 GPRESSAVG: 42755500 -38.4078 54.5406 4.8913 50.2286 -6.71379 10.627 5.04585 11.4579 -11.1445 TIMING: 42755500 CPU: 39380.5, 0.00963913/step Wall: 39380.5, 0.00963913/step, 19.3974 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42755500 1886.5666 10424.5315 6914.3868 89.2786 -81228.2480 603.2154 0.0000 0.0000 24515.6896 -36794.5796 311.5486 -61310.2693 -36622.1372 312.0751 -256.2064 -236.6513 351834.8118 -19.2687 -18.7554 PRESSURE: 42756000 -301.57 410.975 -14.1491 410.975 -264.628 264.519 -14.1491 264.519 6.39293 GPRESSURE: 42756000 -168.317 302.072 -122.223 341.155 -329.585 136.381 -91.2206 275.431 -3.61634 PRESSAVG: 42756000 -44.276 -23.1793 -42.8204 -23.1793 16.4734 11.8977 -42.8204 11.8977 -1.27467 GPRESSAVG: 42756000 -42.9463 -24.2627 -42.9382 -24.1372 17.1647 10.6802 -44.6845 9.79698 -1.13792 TIMING: 42756000 CPU: 39385.3, 0.00954867/step Wall: 39385.3, 0.00954867/step, 19.214 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42756000 1942.7511 10496.9728 6886.0047 84.2287 -81257.0180 711.5430 0.0000 0.0000 24601.0908 -36534.4268 312.6339 -61135.5176 -36358.8959 311.8539 -186.6019 -167.1729 351343.7978 -9.6924 -8.9732 LDB: ============= START OF LOAD BALANCING ============== 39388.5 LDB: ============== END OF LOAD BALANCING =============== 39388.5 LDB: =============== DONE WITH MIGRATION ================ 39388.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39388.9 LDB: Largest compute 78 load 0.046177 is 14.0% of average load 0.329405 LDB: Average compute 0.012475 is 3.8% of average load 0.329405 LDB: TIME 39388.9 LOAD: AVG 0.329405 MAX 0.354346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39388.9 LOAD: AVG 0.329405 MAX 0.354346 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39388.9 LOAD: AVG 0.329405 MAX 0.348763 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39388.9 LDB: =============== DONE WITH MIGRATION ================ 39388.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42756500 -370.51 -261.872 -90.0569 -261.872 -294.954 183.881 -90.0569 183.881 -230.122 GPRESSURE: 42756500 -396.355 -234.509 -146.102 -330.079 -283.275 63.5828 -60.6195 238.171 -223.336 PRESSAVG: 42756500 38.7096 16.1303 14.1925 16.1303 -2.16847 2.87809 14.1925 2.87809 19.2191 GPRESSAVG: 42756500 37.7706 18.7957 14.3965 14.7001 -1.00653 1.92268 14.7517 3.85693 18.34 TIMING: 42756500 CPU: 39390.1, 0.00963865/step Wall: 39390.1, 0.00963865/step, 19.3938 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42756500 1926.4949 10521.8881 6871.4791 92.9904 -81051.8695 434.4390 0.0000 0.0000 24662.9426 -36541.6354 313.4199 -61204.5780 -36371.1444 311.8136 -298.5285 -300.9885 350461.1200 18.5868 18.3680 PRESSURE: 42757000 -554.515 -114.582 -11.663 -114.582 139.648 -57.5121 -11.663 -57.5121 -82.4304 GPRESSURE: 42757000 -447.582 -128.237 31.8083 -156.802 109.389 14.7829 98.3525 -176.908 -68.4976 PRESSAVG: 42757000 30.6458 16.2479 -15.4204 16.2479 -14.6016 -27.0636 -15.4204 -27.0636 7.87 GPRESSAVG: 42757000 30.2615 16.076 -15.5077 16.6553 -16.8356 -26.8336 -13.7494 -26.0651 7.44401 TIMING: 42757000 CPU: 39394.9, 0.00959346/step Wall: 39394.9, 0.00959346/step, 19.3015 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42757000 1907.3572 10653.4455 6904.7923 86.9671 -81470.4807 764.6466 0.0000 0.0000 24409.8119 -36743.4601 310.2031 -61153.2720 -36569.1683 312.9827 -165.7656 -135.5633 350524.3297 7.9714 6.9566 PRESSURE: 42757500 -27.2931 32.2688 -109.08 32.2688 108.245 29.3667 -109.08 29.3667 338.695 GPRESSURE: 42757500 1.33658 -58.1179 -95.0072 -38.2746 156.348 91.5794 -33.8872 88.3068 340.398 PRESSAVG: 42757500 24.7053 56.2302 75.4181 56.2302 -6.01556 53.3906 75.4181 53.3906 -22.7898 GPRESSAVG: 42757500 24.7626 54.4618 75.6165 54.7083 -5.21259 53.751 75.9635 53.2029 -22.9621 TIMING: 42757500 CPU: 39399.7, 0.00954928/step Wall: 39399.7, 0.00954928/step, 19.2113 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42757500 1873.3768 10420.0338 6863.3941 88.0664 -81424.5107 787.0185 0.0000 0.0000 24260.8605 -37131.7607 308.3102 -61392.6212 -36947.1469 310.4475 139.8821 166.0272 349625.5810 -1.3667 -1.1374 LDB: ============= START OF LOAD BALANCING ============== 39403.8 LDB: ============== END OF LOAD BALANCING =============== 39403.8 LDB: =============== DONE WITH MIGRATION ================ 39403.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39404.2 LDB: Largest compute 78 load 0.047550 is 14.4% of average load 0.330688 LDB: Average compute 0.012499 is 3.8% of average load 0.330688 LDB: TIME 39404.2 LOAD: AVG 0.330688 MAX 0.350538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39404.2 LOAD: AVG 0.330688 MAX 0.350538 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39404.2 LOAD: AVG 0.330688 MAX 0.34967 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39404.2 LDB: =============== DONE WITH MIGRATION ================ 39404.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42758000 -463.893 -163.777 -421.666 -163.777 647.335 -165.926 -421.666 -165.926 -116.309 GPRESSURE: 42758000 -336.685 -188.374 -297.99 -331.411 472.771 -145.92 -473.098 -20.1899 -47.1303 PRESSAVG: 42758000 20.4626 20.2546 12.6131 20.2546 0.731277 5.88049 12.6131 5.88049 38.5805 GPRESSAVG: 42758000 19.5322 21.2561 11.5163 19.6182 0.0970013 7.1591 9.83866 7.44424 37.9516 TIMING: 42758000 CPU: 39404.5, 0.00968153/step Wall: 39404.5, 0.00968152/step, 19.476 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42758000 1918.5001 10351.8109 6913.4171 101.0451 -81659.3805 843.2111 0.0000 0.0000 24321.9657 -37209.4305 309.0867 -61531.3961 -37027.3774 310.3100 22.3779 29.6521 349235.1667 19.9248 19.1936 PRESSURE: 42758500 -476.247 -137.071 -198.816 -137.071 -561.791 167.196 -198.816 167.196 -40.4783 GPRESSURE: 42758500 -397.108 -4.75396 -317.216 -170.831 -431.561 158.624 -224.45 237.437 -182.025 PRESSAVG: 42758500 7.72589 -12.2867 -23.3647 -12.2867 -17.58 14.8422 -23.3647 14.8422 5.59931 GPRESSAVG: 42758500 5.68175 -12.5754 -25.8205 -12.8219 -15.7728 12.7073 -22.9501 14.9735 5.89034 TIMING: 42758500 CPU: 39409.3, 0.00956958/step Wall: 39409.3, 0.00956958/step, 19.2495 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42758500 1992.7543 10485.2761 6868.7940 84.6343 -81496.2194 631.3154 0.0000 0.0000 24400.8961 -37032.5493 310.0898 -61433.4454 -36859.4849 310.0863 -359.5055 -336.8980 350639.4161 -1.4183 -1.4003 PRESSURE: 42759000 51.5868 106.686 378.158 106.686 70.8529 99.0912 378.158 99.0912 43.3995 GPRESSURE: 42759000 -39.5187 157.176 361.103 69.5601 148.134 177.676 402.274 1.70034 116.236 PRESSAVG: 42759000 -0.285063 -20.3508 79.1304 -20.3508 77.6889 23.8635 79.1304 23.8635 9.22957 GPRESSAVG: 42759000 -0.296941 -19.2998 79.9082 -19.9938 75.0889 25.1354 79.5081 25.2535 10.8508 TIMING: 42759000 CPU: 39414.2, 0.00964183/step Wall: 39414.2, 0.00964183/step, 19.3935 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42759000 1843.0187 10277.3525 6897.5181 86.8500 -81684.6866 807.5066 0.0000 0.0000 24485.0046 -37287.4359 311.1586 -61772.4406 -37091.5247 310.1547 55.2797 74.9506 350031.2050 28.8778 28.5476 LDB: ============= START OF LOAD BALANCING ============== 39419.3 LDB: ============== END OF LOAD BALANCING =============== 39419.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39419.3 LDB: ============= START OF LOAD BALANCING ============== 39419.6 LDB: Largest compute 2465 load 0.045391 is 13.7% of average load 0.330805 LDB: Average compute 0.012487 is 3.8% of average load 0.330805 LDB: TIME 39419.6 LOAD: AVG 0.330805 MAX 0.351539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3932.92 MB LDB: TIME 39419.6 LOAD: AVG 0.330805 MAX 0.351539 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: TIME 39419.6 LOAD: AVG 0.330805 MAX 0.35027 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3932.92 MB LDB: ============== END OF LOAD BALANCING =============== 39419.6 LDB: =============== DONE WITH MIGRATION ================ 39419.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42759500 -5.8913 45.4089 55.9305 45.4089 388.264 -150.325 55.9305 -150.325 272.554 GPRESSURE: 42759500 101.543 35.844 7.00848 -40.4371 525.757 -109.544 332.429 -57.5354 81.1511 PRESSAVG: 42759500 -10.1814 -41.5206 38.528 -41.5206 51.5161 1.85402 38.528 1.85402 4.41532 GPRESSAVG: 42759500 -12.3761 -43.6654 38.9476 -39.707 53.3025 0.389979 39.2465 3.40752 5.2579 TIMING: 42759500 CPU: 39419, 0.00971166/step Wall: 39419, 0.00971166/step, 19.5326 hours remaining, 3932.921875 MB of memory in use. ENERGY: 42759500 1878.9924 10508.5155 6881.7583 88.4663 -81746.2436 732.6169 0.0000 0.0000 24492.0393 -37163.8547 311.2480 -61655.8940 -36993.7766 309.2352 218.3088 236.1505 349692.5357 15.2500 15.3947 PRESSURE: 42760000 -50.7494 -24.2437 -406.826 -24.2437 82.3844 357.361 -406.826 357.361 307.456 GPRESSURE: 42760000 -37.3622 3.0207 -391.945 -3.65708 79.3187 238.316 -432.842 247.19 366.04 PRESSAVG: 42760000 -64.8431 32.2161 -29.2509 32.2161 54.3531 31.6814 -29.2509 31.6814 16.7792 GPRESSAVG: 42760000 -63.5641 32.6609 -27.4209 31.4903 54.5078 32.5435 -31.0761 29.5866 16.6609 TIMING: 42760000 CPU: 39423.8, 0.00959344/step Wall: 39423.8, 0.00959344/step, 19.2935 hours remaining, 3938.921875 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: 42760000 1872.1590 10404.9006 6889.7231 93.1585 -81299.4421 532.9979 0.0000 0.0000 24406.6834 -37099.8196 310.1633 -61506.5031 -36923.8912 309.1798 113.0302 135.9987 350002.5895 2.0964 2.5349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42760000 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: 42760500 193.353 -69.3754 38.1588 -69.3754 253.567 192.478 38.1588 192.478 208.758 GPRESSURE: 42760500 245.046 -158.234 -20.1176 -34.6799 286.328 145.263 177.908 190.2 225.139 PRESSAVG: 42760500 -16.4823 40.9618 7.16772 40.9618 7.18063 36.7731 7.16772 36.7731 -21.391 GPRESSAVG: 42760500 -15.7681 39.2631 7.0165 42.5508 7.59143 37.406 8.4533 35.2713 -20.1221 TIMING: 42760500 CPU: 39428.6, 0.00958756/step Wall: 39428.6, 0.00958756/step, 19.2803 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42760500 1874.3815 10363.4178 6847.2270 96.8909 -81569.0173 785.3677 0.0000 0.0000 24286.4988 -37315.2336 308.6360 -61601.7324 -37139.5999 309.4453 218.5595 252.1711 350473.5311 -10.2309 -9.4329 LDB: ============= START OF LOAD BALANCING ============== 39434.6 LDB: ============== END OF LOAD BALANCING =============== 39434.6 LDB: =============== DONE WITH MIGRATION ================ 39434.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39435 LDB: Largest compute 91 load 0.043631 is 13.2% of average load 0.329981 LDB: Average compute 0.012470 is 3.8% of average load 0.329981 LDB: TIME 39435 LOAD: AVG 0.329981 MAX 0.353055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39435 LOAD: AVG 0.329981 MAX 0.353055 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39435 LOAD: AVG 0.329981 MAX 0.349243 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39435 LDB: =============== DONE WITH MIGRATION ================ 39435 Info: useSync: 1 useProxySync: 0 PRESSURE: 42761000 383.772 -581.263 152.777 -581.263 -523.563 186.255 152.777 186.255 -318.739 GPRESSURE: 42761000 296.55 -524.258 189.492 -556.586 -385.61 151.374 324.459 132.907 -313.094 PRESSAVG: 42761000 -47.5092 -48.0371 -75.5816 -48.0371 43.6894 12.0146 -75.5816 12.0146 -0.146228 GPRESSAVG: 42761000 -47.7213 -47.3654 -77.6218 -47.3184 44.4663 12.3979 -74.9233 10.778 -0.449945 TIMING: 42761000 CPU: 39433.4, 0.00957259/step Wall: 39433.4, 0.00957259/step, 19.2489 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42761000 1902.7798 10442.6137 6863.0138 85.9586 -81973.1319 958.7715 0.0000 0.0000 24408.2939 -37311.7006 310.1838 -61719.9945 -37139.3175 309.7367 -152.8431 -134.0513 350234.6190 -1.3220 -1.2350 PRESSURE: 42761500 -74.8623 -277.286 -113.556 -277.286 -12.9249 -160.452 -113.556 -160.452 -37.7212 GPRESSURE: 42761500 -28.8054 -180.144 32.1386 -305.79 -64.9808 -88.8643 -106.272 -100.705 -0.536503 PRESSAVG: 42761500 48.9235 -54.7584 -48.7862 -54.7584 -42.1163 10.5184 -48.7862 10.5184 0.721339 GPRESSAVG: 42761500 49.9212 -55.0158 -47.2475 -56.4357 -42.9097 9.69572 -48.1585 10.3757 -0.242047 TIMING: 42761500 CPU: 39438.2, 0.00969024/step Wall: 39438.2, 0.00969024/step, 19.4841 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42761500 1879.7708 10258.4698 6907.0692 92.0490 -81218.6157 549.2528 0.0000 0.0000 24307.8057 -37224.1984 308.9068 -61532.0040 -37046.3775 309.2818 -41.8361 -31.4409 350946.5515 2.5095 2.2565 PRESSURE: 42762000 -180.636 9.27984 265.608 9.27984 165.884 222.191 265.608 222.191 -137.836 GPRESSURE: 42762000 -15.5474 221.083 218.447 -104.47 103.821 258.897 271.601 110.816 -160.759 PRESSAVG: 42762000 -38.5814 8.71022 -37.3539 8.71022 39.3027 -13.6927 -37.3539 -13.6927 3.26228 GPRESSAVG: 42762000 -36.2975 10.374 -37.3036 8.64576 39.3816 -11.8692 -37.4731 -13.9034 2.22323 TIMING: 42762000 CPU: 39443, 0.00959628/step Wall: 39443, 0.00959628/step, 19.2939 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42762000 1903.3433 10531.4279 6875.0085 85.6691 -81388.2321 471.5733 0.0000 0.0000 24304.0305 -37217.1794 308.8588 -61521.2099 -37045.7596 309.2571 -50.8626 -24.1620 350797.9513 1.3278 1.7691 PRESSURE: 42762500 421.18 -87.5303 -298.11 -87.5303 -22.5095 18.5002 -298.11 18.5002 265.079 GPRESSURE: 42762500 483.847 -94.7142 -279.982 -122.608 73.637 176.433 -338.621 -56.3707 251.162 PRESSAVG: 42762500 -39.2161 6.31963 -27.3215 6.31963 9.4049 41.8659 -27.3215 41.8659 23.4645 GPRESSAVG: 42762500 -40.7834 5.14677 -25.7546 7.01257 6.34796 40.9005 -28.8262 40.0337 24.0332 TIMING: 42762500 CPU: 39447.9, 0.00965824/step Wall: 39447.9, 0.00965823/step, 19.4171 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42762500 1901.5618 10384.6218 6928.4758 91.6107 -81239.9336 434.5028 0.0000 0.0000 24334.2016 -37164.9592 309.2422 -61499.1608 -36995.0214 308.9531 221.2497 269.5486 349123.9536 -2.1156 -3.4674 LDB: ============= START OF LOAD BALANCING ============== 39450 LDB: ============== END OF LOAD BALANCING =============== 39450 LDB: =============== DONE WITH MIGRATION ================ 39450 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39450.4 LDB: Largest compute 78 load 0.044084 is 13.3% of average load 0.330516 LDB: Average compute 0.012504 is 3.8% of average load 0.330516 LDB: TIME 39450.4 LOAD: AVG 0.330516 MAX 0.351592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39450.4 LOAD: AVG 0.330516 MAX 0.351592 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39450.4 LOAD: AVG 0.330516 MAX 0.349858 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39450.4 LDB: =============== DONE WITH MIGRATION ================ 39450.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42763000 143.381 294.736 -108.976 294.736 193.084 -194.13 -108.976 -194.13 415.258 GPRESSURE: 42763000 178.415 388.54 -32.0244 114.32 271.58 -284.099 -306.31 -179.4 344.904 PRESSAVG: 42763000 -7.07839 -11.8475 -37.3732 -11.8475 -12.0138 15.7283 -37.3732 15.7283 9.02535 GPRESSAVG: 42763000 -9.11462 -12.3342 -38.8122 -10.7834 -12.061 16.0004 -38.0364 16.8219 10.7202 TIMING: 42763000 CPU: 39452.7, 0.00973476/step Wall: 39452.7, 0.00973476/step, 19.5696 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42763000 1888.2192 10393.2453 6916.4556 81.1060 -81479.4242 722.6118 0.0000 0.0000 24442.9419 -37034.8444 310.6241 -61477.7863 -36851.1716 309.7280 250.5741 264.9662 349387.9950 -3.3556 -3.4851 PRESSURE: 42763500 -375.408 324.012 -48.4771 324.012 -57.0209 89.1004 -48.4771 89.1004 286.191 GPRESSURE: 42763500 -379.227 245.673 -32.7229 294.783 -70.6669 48.1338 16.495 -39.3665 329.586 PRESSAVG: 42763500 -17.5203 51.9663 14.2321 51.9663 -21.7758 70.7668 14.2321 70.7668 -8.07408 GPRESSAVG: 42763500 -17.9191 50.4864 14.6165 51.5328 -21.3627 68.9855 14.9445 69.845 -8.77468 TIMING: 42763500 CPU: 39457.6, 0.00967547/step Wall: 39457.6, 0.00967547/step, 19.449 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42763500 1822.6918 10410.4783 6845.3140 94.7550 -81243.1603 539.9847 0.0000 0.0000 24477.9501 -37051.9864 311.0690 -61529.9365 -36869.1167 309.8955 -48.7462 -40.1024 351989.1836 -15.7901 -16.0188 PRESSURE: 42764000 -323.83 -458.144 -265.21 -458.144 606.899 -305.015 -265.21 -305.015 -74.9005 GPRESSURE: 42764000 -220.645 -295.515 -225.672 -279.868 727.286 -374.484 -379.748 -206.744 -139.999 PRESSAVG: 42764000 -22.08 38.5793 -11.9854 38.5793 44.1052 -13.2385 -11.9854 -13.2385 -10.4762 GPRESSAVG: 42764000 -19.6086 41.6874 -11.9527 37.5014 42.4862 -13.9685 -11.1428 -12.4915 -10.8336 TIMING: 42764000 CPU: 39462.4, 0.00967945/step Wall: 39462.4, 0.00967945/step, 19.4557 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42764000 1911.6835 10523.5530 6952.9383 81.5206 -81406.9038 540.7428 0.0000 0.0000 24333.9422 -37062.5234 309.2389 -61396.4656 -36889.8749 310.1951 69.3895 122.2137 350147.3490 3.8497 4.0147 LDB: ============= START OF LOAD BALANCING ============== 39465.6 LDB: ============== END OF LOAD BALANCING =============== 39465.6 LDB: =============== DONE WITH MIGRATION ================ 39465.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39465.9 LDB: Largest compute 78 load 0.045200 is 13.7% of average load 0.329773 LDB: Average compute 0.012467 is 3.8% of average load 0.329773 LDB: TIME 39466 LOAD: AVG 0.329773 MAX 0.352382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39466 LOAD: AVG 0.329773 MAX 0.352382 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39466 LOAD: AVG 0.329773 MAX 0.349181 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39466 LDB: =============== DONE WITH MIGRATION ================ 39466 Info: useSync: 1 useProxySync: 0 PRESSURE: 42764500 -418.872 58.1787 114.7 58.1787 -41.5276 326.971 114.7 326.971 -582.707 GPRESSURE: 42764500 -424.255 -145.334 35.3765 270.675 -191.924 463.647 -1.83574 214.745 -375.55 PRESSAVG: 42764500 -103.708 8.95502 36.9327 8.95502 83.5645 10.8484 36.9327 10.8484 -15.2607 GPRESSAVG: 42764500 -103.415 7.44668 36.5629 8.5583 83.6453 11.7738 36.0132 8.65624 -14.9612 TIMING: 42764500 CPU: 39467.3, 0.00969594/step Wall: 39467.3, 0.00969593/step, 19.4875 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42764500 1911.8089 10338.7691 6908.2432 98.5993 -81598.1739 686.9566 0.0000 0.0000 24387.0933 -37266.7034 309.9144 -61653.7967 -37082.1415 309.5287 -347.7021 -330.5765 351829.2461 -11.8015 -11.5770 PRESSURE: 42765000 514.951 5.06162 139.038 5.06162 602.079 -201.324 139.038 -201.324 650.919 GPRESSURE: 42765000 524.423 202.39 134.198 5.85545 704.174 -162.263 213.869 -109.996 632.06 PRESSAVG: 42765000 -36.1683 56.3339 -23.104 56.3339 50.8974 1.03391 -23.104 1.03391 -8.88486 GPRESSAVG: 42765000 -36.8515 56.4049 -22.7684 55.945 50.9041 1.08839 -23.0379 -0.0788861 -8.85698 TIMING: 42765000 CPU: 39472.1, 0.00964069/step Wall: 39472.1, 0.0096407/step, 19.3751 hours remaining, 3938.921875 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: 42765000 1852.4196 10476.6946 6888.3950 92.2027 -81877.8875 817.7398 0.0000 0.0000 24337.7911 -37412.6447 309.2878 -61750.4358 -37242.9665 309.8026 589.3160 620.2192 350171.9472 1.9481 1.7319 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 50.0195 -148.018 166.653 -148.018 -32.0785 -173.744 166.653 -173.744 1.70922 GPRESSURE: 42765500 127.247 -119.783 107.694 -62.4178 -20.1574 -171.77 211.92 -79.3206 -29.3952 PRESSAVG: 42765500 -65.6098 47.6837 47.4025 47.6837 101.056 -5.89582 47.4025 -5.89582 -11.2943 GPRESSAVG: 42765500 -64.9591 47.7091 47.4541 48.7901 100.332 -8.12188 49.7245 -5.03076 -11.6538 TIMING: 42765500 CPU: 39476.9, 0.00967333/step Wall: 39476.9, 0.00967333/step, 19.4394 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42765500 1930.7239 10430.4712 6853.4963 105.0797 -81600.8336 605.8575 0.0000 0.0000 24442.3538 -37232.8512 310.6166 -61675.2049 -37049.4787 309.4057 6.5501 25.8983 349881.8865 8.0507 7.9064 LDB: ============= START OF LOAD BALANCING ============== 39481 LDB: ============== END OF LOAD BALANCING =============== 39481 LDB: =============== DONE WITH MIGRATION ================ 39481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39481.4 LDB: Largest compute 2464 load 0.043528 is 13.2% of average load 0.330567 LDB: Average compute 0.012437 is 3.8% of average load 0.330567 LDB: TIME 39481.4 LOAD: AVG 0.330567 MAX 0.356694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39481.4 LOAD: AVG 0.330567 MAX 0.356694 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39481.4 LOAD: AVG 0.330567 MAX 0.35007 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39481.4 LDB: =============== DONE WITH MIGRATION ================ 39481.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42766000 319.356 11.0799 -172.944 11.0799 100.371 -310.75 -172.944 -310.75 -491.366 GPRESSURE: 42766000 295.94 85.211 -93.2345 58.7361 264.621 -274.267 -225.932 -243.751 -575.99 PRESSAVG: 42766000 -87.8075 97.7995 6.16169 97.7995 51.8158 59.5202 6.16169 59.5202 32.6091 GPRESSAVG: 42766000 -88.7513 97.6121 5.4527 96.4594 51.3658 60.2964 6.62934 57.4531 32.393 TIMING: 42766000 CPU: 39481.8, 0.009722/step Wall: 39481.8, 0.009722/step, 19.5358 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42766000 1966.6320 10446.9353 6798.6318 109.0973 -81805.0751 860.3440 0.0000 0.0000 24261.3714 -37362.0633 308.3167 -61623.4347 -37186.9316 309.3052 -23.8797 -5.1428 349982.1560 -1.1275 -1.6642 PRESSURE: 42766500 -180.715 -60.6585 -125.673 -60.6585 62.5237 18.6264 -125.673 18.6264 427.371 GPRESSURE: 42766500 -47.6179 -10.7956 -127.121 -84.0445 36.4225 83.3252 6.03802 79.9661 439.376 PRESSAVG: 42766500 -31.6286 23.2036 32.8337 23.2036 46.6067 57.5985 32.8337 57.5985 -7.53084 GPRESSAVG: 42766500 -31.4312 25.7073 32.2787 23.101 45.2934 56.7662 32.0321 55.2806 -6.26862 TIMING: 42766500 CPU: 39486.6, 0.00962321/step Wall: 39486.6, 0.00962321/step, 19.336 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42766500 1919.9861 10537.9921 6861.6032 96.8922 -82292.0894 1081.9697 0.0000 0.0000 24418.4024 -37375.2435 310.3122 -61793.6459 -37195.3552 310.1115 103.0601 142.7270 350462.8108 2.4824 2.5312 PRESSURE: 42767000 -88.8369 -134.588 220.358 -134.588 162.399 203.75 220.358 203.75 -188.014 GPRESSURE: 42767000 -262.075 -315.701 276.418 -16.9275 342.598 137.474 72.3214 211.527 -187.627 PRESSAVG: 42767000 -84.0089 21.0017 17.3053 21.0017 67.8177 -15.768 17.3053 -15.768 7.90838 GPRESSAVG: 42767000 -82.5381 20.1082 16.7532 22.1343 66.6009 -16.3451 16.9387 -15.0971 6.62578 TIMING: 42767000 CPU: 39491.4, 0.00967895/step Wall: 39491.4, 0.00967895/step, 19.4466 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42767000 1915.7772 10420.5114 6903.0225 82.1258 -81634.9453 635.7421 0.0000 0.0000 24397.7672 -37279.9991 310.0500 -61677.7663 -37118.1640 308.9327 -38.1504 -35.7013 350245.1623 -2.7609 -3.1038 LDB: ============= START OF LOAD BALANCING ============== 39496.5 LDB: ============== END OF LOAD BALANCING =============== 39496.5 LDB: =============== DONE WITH MIGRATION ================ 39496.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39496.9 LDB: Largest compute 2666 load 0.043571 is 13.2% of average load 0.329842 LDB: Average compute 0.012447 is 3.8% of average load 0.329842 LDB: TIME 39496.9 LOAD: AVG 0.329842 MAX 0.35733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39496.9 LOAD: AVG 0.329842 MAX 0.35733 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39496.9 LOAD: AVG 0.329842 MAX 0.348111 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39496.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39496.9 PRESSURE: 42767500 623.711 -90.2808 236.446 -90.2808 131.97 168.111 236.446 168.111 29.4724 GPRESSURE: 42767500 545.142 -38.6826 206.968 -119.618 223.518 243.093 298.042 -49.5232 49.9176 PRESSAVG: 42767500 -20.1025 -13.3506 56.2658 -13.3506 66.8648 45.8184 56.2658 45.8184 20.9388 GPRESSAVG: 42767500 -19.1994 -17.0576 56.2661 -12.6521 65.7832 45.684 53.3061 46.9303 20.1174 TIMING: 42767500 CPU: 39496.3, 0.00970306/step Wall: 39496.3, 0.00970306/step, 19.4937 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42767500 1938.9306 10489.9616 6902.0338 87.4311 -81437.9057 791.2774 0.0000 0.0000 24160.6698 -37067.6014 307.0369 -61228.2712 -36890.5975 309.7743 261.7178 272.8593 350295.6986 22.5670 22.2337 PRESSURE: 42768000 -59.21 112.489 156.354 112.489 -368.643 120.323 156.354 120.323 -392.351 GPRESSURE: 42768000 -163.882 285.69 130.408 28.2813 -361.332 133.548 209.661 -157.331 -336.508 PRESSAVG: 42768000 -14.6391 18.065 -31.7824 18.065 39.9989 -5.3837 -31.7824 -5.3837 11.0877 GPRESSAVG: 42768000 -13.9956 17.6551 -30.8923 19.3088 39.3419 -5.98907 -31.4123 -5.38551 12.5055 TIMING: 42768000 CPU: 39501.1, 0.00963277/step Wall: 39501.1, 0.00963277/step, 19.3512 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42768000 1910.1698 10402.7122 6899.4036 87.4341 -81481.1752 541.0701 0.0000 0.0000 24479.4892 -37160.8962 311.0885 -61640.3854 -36977.1967 310.6882 -273.4014 -287.2409 350357.8473 12.1492 12.6173 PRESSURE: 42768500 -31.0016 -19.5084 88.3723 -19.5084 256.361 -66.0094 88.3723 -66.0094 -18.7778 GPRESSURE: 42768500 22.1896 18.296 130.292 30.1045 161.935 -82.6622 -21.9121 -145.898 17.7171 PRESSAVG: 42768500 52.0397 48.9296 -43.8464 48.9296 -61.3429 24.3677 -43.8464 24.3677 15.6175 GPRESSAVG: 42768500 52.0034 49.7813 -43.3073 46.7479 -61.902 25.043 -43.1974 22.3481 15.3367 TIMING: 42768500 CPU: 39505.9, 0.00971885/step Wall: 39505.9, 0.00971885/step, 19.5227 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42768500 1909.4017 10466.4085 6835.7701 96.0426 -81297.0426 645.2960 0.0000 0.0000 24445.0596 -36899.0640 310.6510 -61344.1237 -36720.2054 309.9454 68.8605 67.2806 352049.1465 2.1048 1.8127 LDB: ============= START OF LOAD BALANCING ============== 39512 LDB: ============== END OF LOAD BALANCING =============== 39512 LDB: =============== DONE WITH MIGRATION ================ 39512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39512.4 LDB: Largest compute 2464 load 0.045109 is 13.7% of average load 0.330345 LDB: Average compute 0.012408 is 3.8% of average load 0.330345 LDB: TIME 39512.4 LOAD: AVG 0.330345 MAX 0.35894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39512.4 LOAD: AVG 0.330345 MAX 0.35894 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39512.4 LOAD: AVG 0.330345 MAX 0.349441 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39512.4 LDB: =============== DONE WITH MIGRATION ================ 39512.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42769000 -714.778 -497.885 220.227 -497.885 45.5109 62.5613 220.227 62.5613 -266.088 GPRESSURE: 42769000 -696.509 -381.884 119.696 -299.261 43.7992 80.1414 200.693 184.864 -234.973 PRESSAVG: 42769000 37.1749 -14.6868 9.14275 -14.6868 -82.1811 -34.2759 9.14275 -34.2759 -15.0035 GPRESSAVG: 42769000 36.4795 -15.1133 8.69326 -13.6399 -81.4984 -36.2083 9.1415 -32.4326 -14.7678 TIMING: 42769000 CPU: 39510.8, 0.00965577/step Wall: 39510.8, 0.00965578/step, 19.3947 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42769000 1876.4056 10572.9296 6840.3209 88.7205 -81270.8263 642.0485 0.0000 0.0000 24457.7038 -36792.6975 310.8117 -61250.4012 -36614.3037 311.3113 -311.7853 -295.8945 351845.2840 -20.0033 -19.9289 PRESSURE: 42769500 364.238 95.808 -330.734 95.808 287.48 -22.3027 -330.734 -22.3027 -120.109 GPRESSURE: 42769500 522.532 138.638 -234.393 204.519 219.388 -99.0942 -232.161 -100.853 -181.908 PRESSAVG: 42769500 60.3002 -49.2123 -29.7745 -49.2123 15.073 0.00772556 -29.7745 0.00772554 7.39977 GPRESSAVG: 42769500 60.1494 -51.4736 -30.2112 -49.8206 14.9297 -0.536914 -27.2523 -0.245334 8.21456 TIMING: 42769500 CPU: 39515.6, 0.00965431/step Wall: 39515.6, 0.00965431/step, 19.3904 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42769500 1873.9055 10456.8159 6859.0819 77.7970 -81539.8236 735.0836 0.0000 0.0000 24562.0243 -36975.1155 312.1374 -61537.1397 -36793.8906 311.8504 177.2035 186.6709 351220.9301 27.5910 27.7646 WRITING COORDINATES TO DCD FILE AT STEP 42770000 WRITING COORDINATES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42770000 -307.375 571.125 69.054 571.125 56.3288 -43.9024 69.054 -43.9024 -360.078 GPRESSURE: 42770000 -234.271 436.511 7.20368 420.728 -14.6925 -37.013 -66.042 -85.327 -305.913 PRESSAVG: 42770000 48.0876 31.0621 15.2611 31.0621 -1.85303 -24.776 15.2611 -24.776 20.6937 GPRESSAVG: 42770000 47.453 31.292 15.8222 30.6331 -2.18386 -24.065 13.1183 -24.7391 20.9338 TIMING: 42770000 CPU: 39520.6, 0.00998248/step Wall: 39520.6, 0.00998248/step, 20.0482 hours remaining, 3938.921875 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: 42770000 1853.5759 10550.1018 6918.3497 91.6292 -81319.7600 733.2870 0.0000 0.0000 24356.4737 -36816.3428 309.5252 -61172.8165 -36644.1110 310.6479 -203.7082 -184.9590 351146.1245 22.3094 22.0677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42770000 PRESSURE: 42770500 159.118 209.63 137.786 209.63 222.666 -396.02 137.786 -396.02 -225.937 GPRESSURE: 42770500 304.479 4.42804 111.687 221.018 165.944 -326.856 222.183 -226.948 -280.443 PRESSAVG: 42770500 12.6905 -22.0457 -15.6817 -22.0457 16.2991 7.97914 -15.6817 7.97914 11.7456 GPRESSAVG: 42770500 10.6159 -20.5211 -16.0898 -21.8265 17.0998 7.77945 -15.021 7.67555 10.8325 TIMING: 42770500 CPU: 39525.5, 0.00981002/step Wall: 39525.5, 0.00981002/step, 19.7004 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42770500 1924.4305 10539.9458 6940.4619 96.2694 -81614.1407 799.2247 0.0000 0.0000 24274.5520 -37039.2564 308.4842 -61313.8083 -36864.8903 310.5194 51.9492 63.3267 351226.0400 13.5784 12.8494 LDB: ============= START OF LOAD BALANCING ============== 39527.7 LDB: ============== END OF LOAD BALANCING =============== 39527.7 LDB: =============== DONE WITH MIGRATION ================ 39527.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39528.1 LDB: Largest compute 2504 load 0.042937 is 13.1% of average load 0.327956 LDB: Average compute 0.012404 is 3.8% of average load 0.327956 LDB: TIME 39528.1 LOAD: AVG 0.327956 MAX 0.354026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39528.1 LOAD: AVG 0.327956 MAX 0.354026 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39528.1 LOAD: AVG 0.327956 MAX 0.346911 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39528.1 LDB: =============== DONE WITH MIGRATION ================ 39528.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42771000 -86.4931 -237.385 -396.838 -237.385 53.1028 -300.346 -396.838 -300.346 -304.252 GPRESSURE: 42771000 -63.3038 -116.611 -428.165 -346.982 56.9077 -250.791 -230.787 -493.931 -263.576 PRESSAVG: 42771000 -50.0661 -90.5742 -45.4428 -90.5742 48.3779 -25.8197 -45.4428 -25.8197 -26.5644 GPRESSAVG: 42771000 -49.8639 -91.2902 -44.364 -91.1087 48.9363 -26.4151 -45.9735 -26.2548 -24.7411 TIMING: 42771000 CPU: 39530.4, 0.00973815/step Wall: 39530.4, 0.00973815/step, 19.5547 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42771000 1891.4368 10422.6573 6962.8771 93.7637 -81717.2726 718.0128 0.0000 0.0000 24356.7880 -37271.7368 309.5292 -61628.5248 -37096.7740 309.4948 -112.5475 -89.9908 350466.9668 -9.4175 -8.5562 PRESSURE: 42771500 -529.435 197.931 -119.504 197.931 -520.797 192.399 -119.504 192.399 385.374 GPRESSURE: 42771500 -429.225 63.1262 -178.478 206.488 -452.097 220.231 52.2255 372.79 281.21 PRESSAVG: 42771500 -30.2371 -77.6599 -28.5495 -77.6599 32.0016 11.3022 -28.5495 11.3022 2.83868 GPRESSAVG: 42771500 -30.022 -77.8708 -28.3279 -76.9589 33.5115 12.2354 -28.6929 11.68 4.5649 TIMING: 42771500 CPU: 39535.2, 0.00968991/step Wall: 39535.2, 0.00968991/step, 19.4565 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42771500 1842.0676 10415.8179 6881.8125 97.5487 -81580.2495 559.0553 0.0000 0.0000 24150.8497 -37633.0979 306.9121 -61783.9476 -37460.4973 308.6567 -221.6191 -200.0376 350536.5470 1.5344 2.6848 PRESSURE: 42772000 317.896 6.73359 -13.1449 6.73359 -3.60923 75.3949 -13.1449 75.3949 43.215 GPRESSURE: 42772000 145.245 15.0927 -158.481 -39.878 90.6505 -79.3535 -47.833 -45.7494 136.795 PRESSAVG: 42772000 -17.474 -83.2748 5.09399 -83.2748 41.6496 51.8238 5.09399 51.8238 20.314 GPRESSAVG: 42772000 -16.6175 -85.2382 4.0606 -83.3586 40.0392 50.3509 5.14509 51.8566 21.989 TIMING: 42772000 CPU: 39540, 0.00965102/step Wall: 39540, 0.00965102/step, 19.3771 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42772000 1910.2700 10423.8998 6902.4316 95.6579 -81893.8790 805.9635 0.0000 0.0000 24186.9059 -37568.7503 307.3703 -61755.6562 -37385.0449 308.3601 119.1672 124.2304 350229.3285 14.8299 15.1369 LDB: ============= START OF LOAD BALANCING ============== 39543.2 LDB: ============== END OF LOAD BALANCING =============== 39543.2 LDB: =============== DONE WITH MIGRATION ================ 39543.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39543.6 LDB: Largest compute 78 load 0.045097 is 13.7% of average load 0.330145 LDB: Average compute 0.012461 is 3.8% of average load 0.330145 LDB: TIME 39543.6 LOAD: AVG 0.330145 MAX 0.355658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39543.6 LOAD: AVG 0.330145 MAX 0.355658 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39543.6 LOAD: AVG 0.330145 MAX 0.349401 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39543.6 LDB: =============== DONE WITH MIGRATION ================ 39543.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42772500 173.142 -112.933 30.2952 -112.933 250.21 -7.18042 30.2952 -7.18042 63.6863 GPRESSURE: 42772500 329.821 -159.729 75.7881 -91.6257 100.923 -33.364 34.0403 91.6162 80.5676 PRESSAVG: 42772500 -26.1084 -57.0848 -54.1525 -57.0848 9.52354 55.4131 -54.1525 55.4131 -19.5166 GPRESSAVG: 42772500 -26.4513 -58.8949 -54.1067 -57.4697 9.19271 55.0108 -53.8258 53.8062 -18.3007 TIMING: 42772500 CPU: 39544.9, 0.00971127/step Wall: 39544.9, 0.00971127/step, 19.4967 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42772500 1876.6175 10447.8626 6858.0189 85.1465 -81477.3531 674.1997 0.0000 0.0000 24227.9024 -37307.6055 307.8913 -61535.5079 -37122.9985 308.3276 162.3459 170.4372 351071.7669 -12.0338 -11.8531 PRESSURE: 42773000 -398.426 -346.786 96.7626 -346.786 -36.5211 213.52 96.7626 213.52 -135.655 GPRESSURE: 42773000 -334.521 -211.018 11.3411 -360.941 -68.4546 29.8271 190.605 221.322 -163.629 PRESSAVG: 42773000 -81.2878 -22.9699 -21.6045 -22.9699 60.1522 12.8982 -21.6045 12.8982 -3.70078 GPRESSAVG: 42773000 -81.5198 -22.6676 -21.8271 -22.2867 60.2024 14.2735 -20.9579 12.0635 -3.5454 TIMING: 42773000 CPU: 39549.7, 0.00964305/step Wall: 39549.7, 0.00964305/step, 19.3584 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42773000 1907.9736 10604.2947 6883.5942 99.1857 -81433.2198 586.6107 0.0000 0.0000 24143.9158 -37207.6451 306.8240 -61351.5610 -37033.8622 309.0797 -190.2006 -188.8681 350039.1435 -8.2788 -8.2876 PRESSURE: 42773500 512.204 3.63157 -72.3503 3.63157 -591.641 193.435 -72.3503 193.435 -517.263 GPRESSURE: 42773500 532.99 11.755 -216.022 -169.864 -530.134 133.325 -10.3542 259.19 -537.544 PRESSAVG: 42773500 -36.2786 28.3113 -19.4869 28.3113 23.0879 -22.7553 -19.4869 -22.7553 1.75045 GPRESSAVG: 42773500 -36.5572 27.9726 -18.3651 27.9076 21.9534 -23.3857 -19.8896 -20.3171 1.98086 TIMING: 42773500 CPU: 39554.5, 0.00964852/step Wall: 39554.5, 0.00964852/step, 19.3681 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42773500 1960.3152 10485.4255 6890.5206 83.7400 -81637.8710 533.8594 0.0000 0.0000 24460.4586 -37223.5517 310.8467 -61684.0103 -37050.4414 309.5659 -198.8998 -178.2292 350403.7370 -3.8134 -4.2076 LDB: ============= START OF LOAD BALANCING ============== 39558.6 LDB: ============== END OF LOAD BALANCING =============== 39558.6 LDB: =============== DONE WITH MIGRATION ================ 39558.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39559 LDB: Largest compute 2463 load 0.042287 is 12.8% of average load 0.330596 LDB: Average compute 0.012469 is 3.8% of average load 0.330596 LDB: TIME 39559 LOAD: AVG 0.330596 MAX 0.360076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39559 LOAD: AVG 0.330596 MAX 0.360076 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39559 LOAD: AVG 0.330596 MAX 0.35003 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39559 LDB: =============== DONE WITH MIGRATION ================ 39559 Info: useSync: 1 useProxySync: 0 PRESSURE: 42774000 331.585 -111.344 -324.827 -111.344 321.019 -202.296 -324.827 -202.296 318.428 GPRESSURE: 42774000 353.474 -154.948 -304.054 -250.638 388.706 -78.5391 -279.893 -122.687 297.287 PRESSAVG: 42774000 -17.683 0.402144 34.8603 0.402144 46.5567 -16.0357 34.8603 -16.0357 -22.9658 GPRESSAVG: 42774000 -18.9458 0.731014 36.2838 1.24576 47.1286 -14.8052 33.7361 -17.5345 -24.4305 TIMING: 42774000 CPU: 39559.4, 0.00963841/step Wall: 39559.4, 0.00963841/step, 19.3464 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42774000 1902.3708 10471.1475 6906.4396 85.1140 -81824.2656 693.4767 0.0000 0.0000 24350.9821 -37414.7350 309.4554 -61765.7171 -37236.3716 308.9188 323.6771 346.4891 349966.8018 1.9693 1.2508 PRESSURE: 42774500 -488.867 178.504 142.962 178.504 -230.627 33.5837 142.962 33.5837 -305.191 GPRESSURE: 42774500 -400.933 -30.0511 18.7448 238.651 -208.781 32.1579 269.855 127.693 -429.939 PRESSAVG: 42774500 2.42137 -59.4168 12.6195 -59.4168 38.4891 27.6961 12.6195 27.6961 -2.44232 GPRESSAVG: 42774500 1.44384 -58.6182 12.9362 -58.7085 39.0373 26.7942 14.2358 27.8673 -2.16867 TIMING: 42774500 CPU: 39564.2, 0.00963423/step Wall: 39564.2, 0.00963423/step, 19.3367 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42774500 1913.7234 10514.3405 6903.9668 93.3217 -81951.6449 710.6614 0.0000 0.0000 24369.4983 -37446.1328 309.6908 -61815.6311 -37261.0074 308.8961 -341.5617 -346.5510 350582.8843 12.8227 12.7708 PRESSURE: 42775000 23.8569 149.704 202.22 149.704 -167.138 -198.411 202.22 -198.411 -595.857 GPRESSURE: 42775000 -108.395 57.3597 67.1383 337.157 -60.2868 -90.8194 190.32 -318.705 -517.09 PRESSAVG: 42775000 -35.0756 23.243 -30.5726 23.243 4.23463 14.147 -30.5726 14.147 -20.828 GPRESSAVG: 42775000 -36.078 20.5173 -29.9253 25.1519 2.92215 13.9588 -31.3697 12.4317 -20.0251 TIMING: 42775000 CPU: 39569, 0.009685/step Wall: 39569, 0.009685/step, 19.4373 hours remaining, 3938.921875 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: 42775000 1881.8477 10407.2193 6863.4274 87.0293 -81384.2693 476.2082 0.0000 0.0000 24336.9987 -37331.5386 309.2777 -61668.5373 -37150.2350 308.9272 -246.3794 -228.5904 352510.8847 -17.2230 -17.7270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42775000 WRITING COORDINATES TO DCD FILE AT STEP 42775000 WRITING COORDINATES TO RESTART FILE AT STEP 42775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42775000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 39574.2 LDB: ============== END OF LOAD BALANCING =============== 39574.2 LDB: =============== DONE WITH MIGRATION ================ 39574.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39574.5 LDB: Largest compute 2463 load 0.044520 is 13.5% of average load 0.328966 LDB: Average compute 0.012432 is 3.8% of average load 0.328966 LDB: TIME 39574.6 LOAD: AVG 0.328966 MAX 0.356543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39574.6 LOAD: AVG 0.328966 MAX 0.356543 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39574.6 LOAD: AVG 0.328966 MAX 0.348433 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39574.6 LDB: =============== DONE WITH MIGRATION ================ 39574.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42775500 699.904 -35.9763 266.918 -35.9763 207.013 88.6745 266.918 88.6745 543.388 GPRESSURE: 42775500 713.028 -11.9857 156.813 -69.2107 230.803 179.882 244.254 114.731 572.412 PRESSAVG: 42775500 8.87554 -26.8082 7.02286 -26.8082 13.4871 17.8123 7.02286 17.8123 13.9295 GPRESSAVG: 42775500 10.7328 -26.2037 5.45967 -29.1869 14.3624 18.2195 8.44231 18.3682 12.8754 TIMING: 42775500 CPU: 39573.9, 0.00977382/step Wall: 39573.9, 0.00977382/step, 19.6141 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42775500 1920.7740 10389.1556 6859.3526 82.4334 -81407.0243 727.6298 0.0000 0.0000 24120.7207 -37306.9582 306.5293 -61427.6790 -37142.4610 309.0747 483.4350 505.4141 349422.3672 12.0974 12.6569 PRESSURE: 42776000 -494.441 -46.8546 118 -46.8546 -153.196 -91.8518 118 -91.8518 -666.376 GPRESSURE: 42776000 -459.815 -16.6982 98.3495 145.463 -207.042 -143.747 86.3309 -26.8512 -584 PRESSAVG: 42776000 16.693 -12.5299 -23.3564 -12.5299 -23.7431 5.01606 -23.3564 5.01606 22.6741 GPRESSAVG: 42776000 17.678 -12.7725 -22.9589 -13.4255 -25.0341 2.4827 -23.3635 3.71151 22.7615 TIMING: 42776000 CPU: 39578.7, 0.00968108/step Wall: 39578.7, 0.00968108/step, 19.4267 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42776000 1930.5919 10407.5524 6879.8978 89.5803 -81623.3954 657.0193 0.0000 0.0000 24355.8160 -37302.9377 309.5169 -61658.7537 -37123.9446 309.9261 -438.0042 -416.9522 350285.8713 5.2080 5.1351 PRESSURE: 42776500 -110.81 96.6731 1.15852 96.6731 120.101 264.388 1.15852 264.388 133.117 GPRESSURE: 42776500 70.2394 86.1769 117.054 -155.116 -134.611 392.993 -157.782 59.0715 214.805 PRESSAVG: 42776500 -31.2796 27.7713 63.9169 27.7713 3.78698 -3.41716 63.9169 -3.41716 -3.34627 GPRESSAVG: 42776500 -31.7589 25.6077 63.6856 28.9372 2.5277 -2.49631 67.3816 -3.91444 -4.05797 TIMING: 42776500 CPU: 39583.6, 0.0096788/step Wall: 39583.6, 0.0096788/step, 19.4208 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42776500 1860.2312 10475.9188 6896.1846 89.1930 -81443.7819 579.6694 0.0000 0.0000 24519.3513 -37023.2336 311.5951 -61542.5849 -36829.1068 309.4656 47.4698 50.1446 349989.7463 -10.2796 -11.0964 LDB: ============= START OF LOAD BALANCING ============== 39589.6 LDB: ============== END OF LOAD BALANCING =============== 39589.6 LDB: =============== DONE WITH MIGRATION ================ 39589.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39590 LDB: Largest compute 91 load 0.042619 is 12.9% of average load 0.331383 LDB: Average compute 0.012449 is 3.8% of average load 0.331383 LDB: TIME 39590 LOAD: AVG 0.331383 MAX 0.351554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39590 LOAD: AVG 0.331383 MAX 0.351554 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39590 LOAD: AVG 0.331383 MAX 0.349714 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39590 LDB: =============== DONE WITH MIGRATION ================ 39590 Info: useSync: 1 useProxySync: 0 PRESSURE: 42777000 547.089 76.8294 -67.6585 76.8294 85.9638 -417.983 -67.6585 -417.983 27.1225 GPRESSURE: 42777000 507.258 -42.9057 -117.815 88.6233 120.32 -496.533 120.906 -330.063 33.6728 PRESSAVG: 42777000 -22.3344 -1.19451 -39.9342 -1.19451 50.2968 -27.8303 -39.9342 -27.8303 32.0335 GPRESSAVG: 42777000 -21.175 -0.714764 -38.6549 -3.069 50.5666 -29.4672 -39.4296 -25.4528 33.2367 TIMING: 42777000 CPU: 39588.4, 0.00969152/step Wall: 39588.4, 0.00969151/step, 19.4449 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42777000 1914.0831 10387.4748 6868.2115 84.1344 -81762.4591 788.5901 0.0000 0.0000 24575.9328 -37144.0324 312.3142 -61719.9652 -36968.1852 310.6214 220.0583 220.4170 349511.2297 19.9986 20.8761 PRESSURE: 42777500 -185.638 55.0139 -167.053 55.0139 -328.306 182.677 -167.053 182.677 -120.106 GPRESSURE: 42777500 -112.297 268.387 -332.212 40.0688 -434.762 262.644 -161.178 142.487 -57.8342 PRESSAVG: 42777500 -8.29939 -10.5406 -37.347 -10.5406 42.4494 5.53757 -37.347 5.53757 16.7891 GPRESSAVG: 42777500 -8.0069 -10.6533 -37.9789 -10.4925 41.874 5.34615 -39.3332 4.05397 17.1333 TIMING: 42777500 CPU: 39593.2, 0.00963085/step Wall: 39593.2, 0.00963085/step, 19.3219 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42777500 1918.0328 10458.1567 6924.5935 87.1237 -81636.8425 693.1863 0.0000 0.0000 24397.7293 -37158.0203 310.0495 -61555.7496 -36981.6953 310.0124 -211.3499 -201.6311 350609.7189 16.9797 17.0001 PRESSURE: 42778000 112.595 265.109 -49.0276 265.109 -478.033 67.6832 -49.0276 67.6832 -591.527 GPRESSURE: 42778000 104.437 -14.6892 135.07 329.293 -480.584 -74.6184 -10.8426 36.8355 -514.834 PRESSAVG: 42778000 -74.5333 47.9758 20.7794 47.9758 16.1673 56.4024 20.7794 56.4024 19.0595 GPRESSAVG: 42778000 -74.8445 47.9968 19.8712 46.8666 16.2586 55.7533 21.575 56.9166 19.3686 TIMING: 42778000 CPU: 39598.1, 0.00968675/step Wall: 39598.1, 0.00968675/step, 19.4327 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42778000 1899.8960 10517.8518 6855.6187 89.7513 -81948.7430 795.4751 0.0000 0.0000 24555.9056 -37234.2446 312.0596 -61790.1502 -37055.7663 310.4130 -318.9885 -296.9937 349607.0661 -13.1021 -13.0725 PRESSURE: 42778500 -694.894 157.145 -22.1517 157.145 211.862 -149.263 -22.1517 -149.263 -72.6626 GPRESSURE: 42778500 -665.339 -165.797 9.20039 32.1305 94.4001 -160.418 23.6069 -141.97 34.4173 PRESSAVG: 42778500 -36.1859 -27.3664 33.5941 -27.3664 43.0838 -17.9782 33.5941 -17.9782 -27.4118 GPRESSAVG: 42778500 -37.6873 -28.5994 33.9488 -25.9485 42.5864 -18.0752 33.0258 -16.7497 -26.2253 TIMING: 42778500 CPU: 39602.9, 0.00959828/step Wall: 39602.9, 0.00959828/step, 19.2539 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42778500 1873.8246 10411.8100 6866.9884 86.4776 -81338.1065 544.6496 0.0000 0.0000 24301.8246 -37252.5317 308.8307 -61554.3563 -37074.6369 309.8487 -185.2316 -178.8406 351274.1999 -6.8380 -7.1087 LDB: ============= START OF LOAD BALANCING ============== 39605.1 LDB: ============== END OF LOAD BALANCING =============== 39605.1 LDB: =============== DONE WITH MIGRATION ================ 39605.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39605.5 LDB: Largest compute 78 load 0.043030 is 13.0% of average load 0.330119 LDB: Average compute 0.012458 is 3.8% of average load 0.330119 LDB: TIME 39605.5 LOAD: AVG 0.330119 MAX 0.35445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39605.5 LOAD: AVG 0.330119 MAX 0.35445 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39605.5 LOAD: AVG 0.330119 MAX 0.349757 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39605.5 LDB: =============== DONE WITH MIGRATION ================ 39605.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42779000 -6.95178 169.913 10.352 169.913 144.725 242.984 10.352 242.984 -157.831 GPRESSURE: 42779000 3.80336 146.174 -102.996 175.894 120.167 292.314 -32.1103 67.3937 -56.3268 PRESSAVG: 42779000 -16.3784 -16.713 -5.82419 -16.713 1.50895 -46.2583 -5.82419 -46.2583 13.9158 GPRESSAVG: 42779000 -17.4361 -17.8557 -4.70286 -17.6792 2.69181 -46.7918 -4.46063 -47.1105 14.3531 TIMING: 42779000 CPU: 39607.7, 0.00968941/step Wall: 39607.7, 0.00968941/step, 19.4353 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42779000 1837.3165 10520.9335 6857.8156 92.5447 -81430.6253 560.0135 0.0000 0.0000 24321.2842 -37240.7171 309.0780 -61562.0014 -37063.5604 308.7966 -6.6858 22.5479 351054.8624 -0.3179 -0.1304 PRESSURE: 42779500 -608.281 266.863 457.871 266.863 -236.482 9.12634 457.871 9.12634 -118.575 GPRESSURE: 42779500 -632.186 221.078 393.648 347.221 -80.3163 -39.1701 571.916 43.0176 -171.818 PRESSAVG: 42779500 -14.8677 56.9402 12.422 56.9402 70.9445 -10.8907 12.422 -10.8907 -9.19391 GPRESSAVG: 42779500 -13.0179 55.4394 11.1455 56.2811 72.9775 -10.0872 10.3843 -10.0577 -9.94234 TIMING: 42779500 CPU: 39612.5, 0.0095922/step Wall: 39612.5, 0.0095922/step, 19.239 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42779500 1926.4364 10437.1359 6883.2249 87.9429 -81427.8481 530.6083 0.0000 0.0000 24387.7365 -37174.7632 309.9225 -61562.4997 -36995.9672 308.8900 -321.1129 -294.7736 349862.5925 15.6277 16.6724 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 677.087 -150.856 72.2039 -150.856 -123.019 -138.759 72.2039 -138.759 108.143 GPRESSURE: 42780000 668.986 137.401 80.0518 -408.059 -82.4588 -227.976 287.521 -84.6385 125.592 PRESSAVG: 42780000 -8.09459 59.7604 -14.6096 59.7604 17.7073 19.7424 -14.6096 19.7424 -3.98059 GPRESSAVG: 42780000 -6.04903 58.2117 -14.5104 59.5259 17.1683 19.7813 -13.3944 18.1314 -4.91139 TIMING: 42780000 CPU: 39617.4, 0.00970612/step Wall: 39617.4, 0.00970612/step, 19.4662 hours remaining, 3938.921875 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: 42780000 1893.3396 10469.4860 6931.1637 91.7062 -81683.4948 670.7834 0.0000 0.0000 24451.9247 -37175.0912 310.7382 -61627.0159 -36998.1018 310.0493 220.7371 237.3732 349527.7969 1.8774 2.0693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42780000 LDB: ============= START OF LOAD BALANCING ============== 39620.5 LDB: ============== END OF LOAD BALANCING =============== 39620.5 LDB: =============== DONE WITH MIGRATION ================ 39620.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39620.9 LDB: Largest compute 232 load 0.043319 is 13.1% of average load 0.330882 LDB: Average compute 0.012492 is 3.8% of average load 0.330882 LDB: TIME 39620.9 LOAD: AVG 0.330882 MAX 0.355813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39620.9 LOAD: AVG 0.330882 MAX 0.355813 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39620.9 LOAD: AVG 0.330882 MAX 0.349261 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39620.9 LDB: =============== DONE WITH MIGRATION ================ 39620.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42780500 105.913 -317.598 321.103 -317.598 -58.6922 49.7841 321.103 49.7841 260.947 GPRESSURE: 42780500 -4.53 -354.217 217.543 -278.567 -67.5763 -9.69059 294.829 -18.7711 371.338 PRESSAVG: 42780500 -5.32052 -16.4231 -44.3367 -16.4231 13.169 61.2714 -44.3367 61.2714 -17.5164 GPRESSAVG: 42780500 -5.76016 -16.2503 -42.7259 -17.7402 12.3928 62.0977 -46.2477 59.5408 -17.8097 TIMING: 42780500 CPU: 39622.2, 0.00972441/step Wall: 39622.2, 0.00972441/step, 19.5015 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42780500 1892.5464 10463.1490 6919.8823 83.7436 -81645.1643 793.2720 0.0000 0.0000 24309.4490 -37183.1221 308.9276 -61492.5711 -37010.3147 309.9711 102.7225 99.7439 349143.2947 -3.2227 -3.7257 PRESSURE: 42781000 -93.8325 -52.0133 89.9715 -52.0133 9.20031 7.50673 89.9715 7.50673 -161.764 GPRESSURE: 42781000 -27.8312 33.7844 42.2483 -61.2779 -29.762 -79.4292 197.438 151.776 -95.2878 PRESSAVG: 42781000 67.8198 5.79824 -11.6316 5.79824 -20.5795 -25.0435 -11.6316 -25.0435 17.1712 GPRESSAVG: 42781000 65.11 6.59375 -11.5195 5.98856 -21.3496 -24.73 -12.3703 -22.7637 17.2944 TIMING: 42781000 CPU: 39627.1, 0.00962676/step Wall: 39627.1, 0.00962675/step, 19.3043 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42781000 1892.3359 10529.4844 6883.7651 93.6701 -81051.9827 333.6693 0.0000 0.0000 24321.5824 -36997.4755 309.0818 -61319.0580 -36821.7399 309.7923 -82.1321 -50.9603 350514.8679 21.4705 20.3516 PRESSURE: 42781500 174.714 48.1645 -99.5794 48.1645 -447.874 35.3235 -99.5794 35.3235 -248.335 GPRESSURE: 42781500 193.002 -10.538 -54.5172 34.9477 -443.066 17.9433 9.50835 136.022 -255.709 PRESSAVG: 42781500 -44.0069 -32.8212 -12.1092 -32.8212 4.16207 16.5399 -12.1092 16.5399 -8.93763 GPRESSAVG: 42781500 -43.7508 -31.2929 -10.8188 -32.3522 4.66139 16.5915 -12.9377 14.1328 -10.6729 TIMING: 42781500 CPU: 39631.9, 0.00965423/step Wall: 39631.9, 0.00965423/step, 19.3581 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42781500 1933.9497 10415.1786 6935.4076 92.8238 -81206.9091 479.9388 0.0000 0.0000 24229.3216 -37120.2889 307.9094 -61349.6105 -36947.9527 310.3051 -173.8316 -168.5910 350614.9905 -16.2608 -16.5874 LDB: ============= START OF LOAD BALANCING ============== 39636 LDB: ============== END OF LOAD BALANCING =============== 39636 LDB: =============== DONE WITH MIGRATION ================ 39636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39636.4 LDB: Largest compute 2466 load 0.044656 is 13.6% of average load 0.329423 LDB: Average compute 0.012466 is 3.8% of average load 0.329423 LDB: TIME 39636.4 LOAD: AVG 0.329423 MAX 0.354918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39636.4 LOAD: AVG 0.329423 MAX 0.354918 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39636.4 LOAD: AVG 0.329423 MAX 0.34887 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39636.4 LDB: =============== DONE WITH MIGRATION ================ 39636.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42782000 76.6765 257.519 -188.265 257.519 416.857 561.909 -188.265 561.909 229.625 GPRESSURE: 42782000 229.615 -5.81471 -69.7251 200.959 298.702 500.68 -175.156 277.405 177.131 PRESSAVG: 42782000 -30.2639 -12.2822 38.9786 -12.2822 5.27351 -51.5444 38.9786 -51.5444 15.3247 GPRESSAVG: 42782000 -33.4829 -14.5955 38.0128 -13.0548 5.43403 -51.9527 39.7171 -50.0274 16.5012 TIMING: 42782000 CPU: 39636.8, 0.00973077/step Wall: 39636.8, 0.00973077/step, 19.5102 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42782000 1894.7474 10245.0425 6899.5281 92.8114 -81324.8978 617.4962 0.0000 0.0000 24379.6935 -37195.5786 309.8203 -61575.2722 -37022.4998 309.0855 241.0530 235.1491 349791.9674 -3.2219 -3.8492 PRESSURE: 42782500 -164.983 136.244 -213.221 136.244 102.948 -238.841 -213.221 -238.841 46.392 GPRESSURE: 42782500 -187.672 -18.4545 -175.787 237.046 226.181 -183.553 -201.436 -237.269 43.4709 PRESSAVG: 42782500 31.8692 18.203 45.324 18.203 -1.43377 -3.1385 45.324 -3.1385 -11.3144 GPRESSAVG: 42782500 30.8138 16.603 45.0162 18.3524 -1.32516 -4.02911 48.0983 -3.05103 -10.5715 TIMING: 42782500 CPU: 39641.6, 0.00969535/step Wall: 39641.6, 0.00969535/step, 19.4378 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42782500 1934.6117 10413.9959 6812.0414 85.4456 -81146.4219 471.3685 0.0000 0.0000 24356.2236 -37072.7354 309.5221 -61428.9589 -36908.5721 308.6093 -5.2142 27.3265 349923.4546 6.3737 6.3057 PRESSURE: 42783000 179.906 -410.483 -187.54 -410.483 66.2086 83.707 -187.54 83.707 536.337 GPRESSURE: 42783000 125.064 -385.645 -125.814 -323.768 168.929 -171.666 -11.5058 97.961 521.848 PRESSAVG: 42783000 -31.4998 -44.5942 -44.0788 -44.5942 3.46682 29.2971 -44.0788 29.2971 -21.7594 GPRESSAVG: 42783000 -31.0674 -44.0019 -43.6221 -44.0225 2.9224 27.9647 -43.7883 30.505 -21.2019 TIMING: 42783000 CPU: 39646.5, 0.0097557/step Wall: 39646.5, 0.0097557/step, 19.5575 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42783000 1904.3469 10608.6549 6900.9983 103.2636 -81731.5525 704.9095 0.0000 0.0000 24441.4754 -37067.9039 310.6054 -61509.3792 -36884.0724 309.8789 260.8174 271.9470 349072.8827 -16.5975 -16.4490 LDB: ============= START OF LOAD BALANCING ============== 39651.6 LDB: ============== END OF LOAD BALANCING =============== 39651.6 LDB: =============== DONE WITH MIGRATION ================ 39651.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39652 LDB: Largest compute 2466 load 0.041876 is 12.7% of average load 0.330522 LDB: Average compute 0.012461 is 3.8% of average load 0.330522 LDB: TIME 39652 LOAD: AVG 0.330522 MAX 0.357899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39652 LOAD: AVG 0.330522 MAX 0.357899 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39652 LOAD: AVG 0.330522 MAX 0.350065 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39652 LDB: =============== DONE WITH MIGRATION ================ 39652 Info: useSync: 1 useProxySync: 0 PRESSURE: 42783500 -195.06 -71.2697 -188.464 -71.2697 598.147 -298.787 -188.464 -298.787 181.526 GPRESSURE: 42783500 -108.837 -12.6587 -99.1882 -236.057 388.432 -385.081 -84.5942 -180.834 206.094 PRESSAVG: 42783500 27.4131 -24.0736 -15.8129 -24.0736 31.9763 16.6522 -15.8129 16.6522 3.90622 GPRESSAVG: 42783500 27.5997 -23.5722 -15.3311 -24.6581 30.3935 17.4788 -17.52 18.6477 4.24355 TIMING: 42783500 CPU: 39651.3, 0.00972763/step Wall: 39651.3, 0.00972763/step, 19.4998 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42783500 1862.1414 10437.1800 6972.7783 85.4905 -81470.9330 704.2647 0.0000 0.0000 24376.8099 -37032.2682 309.7837 -61409.0781 -36850.8251 311.3001 194.8712 161.8965 350542.8282 21.0985 20.7456 PRESSURE: 42784000 356.336 -220.652 77.6287 -220.652 -152.902 128.872 77.6287 128.872 904.47 GPRESSURE: 42784000 310.373 -102.535 138.584 -354.009 57.8753 270.816 191.856 166.687 791.809 PRESSAVG: 42784000 32.0033 -19.6555 -44.9767 -19.6555 -36.9518 43.2577 -44.9767 43.2577 -2.52861 GPRESSAVG: 42784000 30.8662 -17.4101 -45.1984 -20.7125 -36.5343 45.3113 -46.1076 39.9996 -1.91504 TIMING: 42784000 CPU: 39656.2, 0.00962524/step Wall: 39656.2, 0.00962524/step, 19.2933 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42784000 1893.5256 10470.3234 6907.5448 88.5723 -81462.0098 724.2238 0.0000 0.0000 24481.0365 -36896.7834 311.1082 -61377.8199 -36731.4450 310.2811 369.3013 386.6858 349996.3296 -2.4924 -2.5277 PRESSURE: 42784500 480.989 -489.934 19.8295 -489.934 -209.089 -159.05 19.8295 -159.05 601.577 GPRESSURE: 42784500 465.189 -396.732 67.2463 -556.818 -142.534 -108.542 57.1207 -205.299 573.762 PRESSAVG: 42784500 128.241 15.8818 -89.5336 15.8818 -101.599 38.9046 -89.5336 38.9046 0.888809 GPRESSAVG: 42784500 129.069 15.3396 -88.9625 15.7567 -101.991 39.6085 -90.1136 40.9142 1.15828 TIMING: 42784500 CPU: 39661, 0.00966973/step Wall: 39661, 0.00966973/step, 19.3811 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42784500 1985.6066 10520.9875 6954.9777 105.0347 -81518.8956 736.2846 0.0000 0.0000 24513.4504 -36702.5542 311.5201 -61216.0045 -36522.6925 312.2946 291.1587 298.8056 350041.6488 9.1772 9.4119 LDB: ============= START OF LOAD BALANCING ============== 39667 LDB: ============== END OF LOAD BALANCING =============== 39667 LDB: =============== DONE WITH MIGRATION ================ 39667 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39667.4 LDB: Largest compute 77 load 0.044467 is 13.5% of average load 0.329478 LDB: Average compute 0.012432 is 3.8% of average load 0.329478 LDB: TIME 39667.4 LOAD: AVG 0.329478 MAX 0.361991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39667.4 LOAD: AVG 0.329478 MAX 0.361991 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39667.4 LOAD: AVG 0.329478 MAX 0.348768 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39667.4 LDB: =============== DONE WITH MIGRATION ================ 39667.4 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 125.47 27.4578 -236.321 27.4578 -41.1329 125.808 -236.321 125.808 -228.834 GPRESSURE: 42785000 -6.58173 38.1664 -181.751 68.3061 -32.1762 81.2949 -144.033 119.829 -37.8528 PRESSAVG: 42785000 -7.58896 15.9536 -50.2269 15.9536 -40.2335 25.1553 -50.2269 25.1553 -6.09386 GPRESSAVG: 42785000 -7.38687 16.17 -49.2047 14.1969 -39.4196 26.4128 -51.0199 24.691 -5.1191 TIMING: 42785000 CPU: 39665.8, 0.0096807/step Wall: 39665.8, 0.0096807/step, 19.4017 hours remaining, 3938.921875 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: 42785000 1941.4679 10408.9700 6918.5584 102.9533 -81122.9374 549.3794 0.0000 0.0000 24457.0119 -36744.5965 310.8029 -61201.6084 -36564.5755 311.6491 -48.1654 -25.5369 352367.7703 -17.9721 -17.3085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42785000 PRESSURE: 42785500 -826.618 80.5372 -68.7984 80.5372 -452.052 37.6585 -68.7984 37.6585 -723.345 GPRESSURE: 42785500 -727.427 190.385 -175.751 16.2306 -442.581 -49.4647 -87.707 -24.9261 -818.811 PRESSAVG: 42785500 64.9259 0.460699 -32.7093 0.460699 -33.0663 -7.40534 -32.7093 -7.40534 7.22841 GPRESSAVG: 42785500 64.661 0.330952 -32.9047 0.240707 -31.2735 -7.65844 -32.6315 -5.7082 7.81478 TIMING: 42785500 CPU: 39670.7, 0.00971736/step Wall: 39670.7, 0.00971736/step, 19.4739 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42785500 1919.5295 10536.4241 6943.1320 96.5459 -81233.1530 379.3982 0.0000 0.0000 24171.6201 -37186.5033 307.1761 -61358.1234 -37011.5325 310.8791 -667.3387 -662.9395 351721.4655 13.0293 13.7341 PRESSURE: 42786000 444.25 186.541 167.255 186.541 555.083 -159.909 167.255 -159.909 458.585 GPRESSURE: 42786000 510.427 316.288 170.408 153.971 537.714 -124.953 16.3051 -287.97 513.996 PRESSAVG: 42786000 5.48447 -10.675 -6.33252 -10.675 -22.9716 -27.0438 -6.33252 -27.0438 -5.55024 GPRESSAVG: 42786000 6.63926 -10.3962 -5.74553 -9.88613 -23.7383 -29.1592 -6.10777 -27.6569 -5.92166 TIMING: 42786000 CPU: 39675.5, 0.00971887/step Wall: 39675.5, 0.00971887/step, 19.4755 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42786000 1894.3420 10419.6847 6857.9514 101.8517 -81414.4861 781.7053 0.0000 0.0000 24353.6032 -37005.3478 309.4888 -61358.9510 -36826.8579 310.2750 485.9727 520.7124 352053.0126 -7.6791 -7.6736 PRESSURE: 42786500 87.3886 -119.047 304.785 -119.047 264.268 -49.0312 304.785 -49.0312 357.917 GPRESSURE: 42786500 245.862 -23.261 303.106 -61.8891 166.042 -194.333 291.556 -153.798 297.956 PRESSAVG: 42786500 69.4321 33.3536 36.1325 33.3536 7.76607 7.19856 36.1325 7.19856 0.0640384 GPRESSAVG: 42786500 70.3719 32.8111 36.0847 35.5461 6.65652 6.25536 35.3608 7.26589 -0.75142 TIMING: 42786500 CPU: 39680.5, 0.00982858/step Wall: 39680.5, 0.00982858/step, 19.694 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42786500 1923.8866 10345.1768 6891.4217 89.1017 -81730.0664 706.3414 0.0000 0.0000 24342.0447 -37432.0936 309.3419 -61774.1383 -37251.0133 308.8377 236.5245 236.6204 350380.4278 25.7541 25.4257 LDB: ============= START OF LOAD BALANCING ============== 39682.7 LDB: ============== END OF LOAD BALANCING =============== 39682.7 LDB: =============== DONE WITH MIGRATION ================ 39682.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39683 LDB: Largest compute 2464 load 0.043586 is 13.2% of average load 0.330889 LDB: Average compute 0.012459 is 3.8% of average load 0.330889 LDB: TIME 39683.1 LOAD: AVG 0.330889 MAX 0.367718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39683.1 LOAD: AVG 0.330889 MAX 0.367718 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39683.1 LOAD: AVG 0.330889 MAX 0.349206 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39683.1 LDB: =============== DONE WITH MIGRATION ================ 39683.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42787000 51.9449 358.94 57.8909 358.94 -324.624 -145.855 57.8909 -145.855 208.257 GPRESSURE: 42787000 -19.952 385.578 45.3375 189.078 -123.301 -268.729 -89.4931 -160.397 150.375 PRESSAVG: 42787000 9.85355 -4.71077 51.2521 -4.71077 -14.1845 -16.3215 51.2521 -16.3215 -13.2625 GPRESSAVG: 42787000 9.42279 -6.71746 50.7212 -7.08609 -13.6656 -14.6092 51.2044 -17.3866 -13.8851 TIMING: 42787000 CPU: 39685.4, 0.00978004/step Wall: 39685.4, 0.00978004/step, 19.5954 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42787000 1881.7864 10467.0830 6931.7251 84.4904 -81478.1526 628.6831 0.0000 0.0000 24267.0601 -37217.3246 308.3890 -61484.3846 -37050.6289 309.0535 -21.4741 2.3738 349491.3609 -5.8645 -6.0426 PRESSURE: 42787500 100.994 -201.137 -75.4695 -201.137 -205.187 -185.258 -75.4695 -185.258 109.846 GPRESSURE: 42787500 133.075 -150.967 -166.022 -232.22 -140.515 -263.295 -61.4393 69.1137 91.1566 PRESSAVG: 42787500 32.3935 -13.7835 -45.3544 -13.7835 -73.5831 83.6975 -45.3544 83.6975 -32.4949 GPRESSAVG: 42787500 31.5835 -10.6082 -43.2252 -13.2215 -73.4785 84.4709 -45.112 86.4169 -33.5705 TIMING: 42787500 CPU: 39690.2, 0.0097383/step Wall: 39690.2, 0.0097383/step, 19.5104 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42787500 1946.5715 10514.3893 6893.5760 84.4991 -81193.2347 399.3963 0.0000 0.0000 24390.4986 -36964.3039 309.9576 -61354.8025 -36791.6368 309.7930 1.8843 27.9054 349902.1448 -24.5615 -25.1551 PRESSURE: 42788000 -114.084 -82.1882 7.52342 -82.1882 -230.918 -220.137 7.52342 -220.137 238.162 GPRESSURE: 42788000 -76.8805 90.6971 47.7959 -194.778 -179.777 -216.581 112.951 -327.465 183.466 PRESSAVG: 42788000 58.3028 -28.0067 48.4586 -28.0067 -65.8571 25.246 48.4586 25.246 -19.8485 GPRESSAVG: 42788000 57.3212 -31.2932 45.6409 -28.3193 -65.1414 26.9868 48.6822 25.1607 -20.0698 TIMING: 42788000 CPU: 39695, 0.00959959/step Wall: 39695, 0.00959959/step, 19.2312 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42788000 1896.1429 10645.7919 6893.4619 77.4956 -81454.3825 485.5869 0.0000 0.0000 24536.4992 -36919.4041 311.8130 -61455.9032 -36745.9343 310.5884 -35.6132 -24.3971 349493.3544 -9.1342 -9.2967 LDB: ============= START OF LOAD BALANCING ============== 39698.2 LDB: ============== END OF LOAD BALANCING =============== 39698.2 LDB: =============== DONE WITH MIGRATION ================ 39698.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39698.6 LDB: Largest compute 77 load 0.045689 is 13.8% of average load 0.331462 LDB: Average compute 0.012465 is 3.8% of average load 0.331462 LDB: TIME 39698.6 LOAD: AVG 0.331462 MAX 0.365436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39698.6 LOAD: AVG 0.331462 MAX 0.365436 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39698.6 LOAD: AVG 0.331462 MAX 0.351178 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39698.6 LDB: =============== DONE WITH MIGRATION ================ 39698.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42788500 470.173 76.9753 110.853 76.9753 0.546756 -159.022 110.853 -159.022 469.627 GPRESSURE: 42788500 598.338 176.317 159.38 18.6144 -131.795 -14.9027 -39.8049 -153.444 533.329 PRESSAVG: 42788500 -16.3927 -45.6856 -20.4773 -45.6856 -2.15841 -29.6065 -20.4773 -29.6065 -8.96611 GPRESSAVG: 42788500 -15.9991 -45.1661 -19.5656 -44.583 -3.65281 -31.0043 -20.9046 -28.3889 -8.59654 TIMING: 42788500 CPU: 39699.9, 0.00967278/step Wall: 39699.9, 0.00967278/step, 19.3765 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42788500 1904.3226 10409.1740 6865.3823 84.7976 -81422.5653 664.0777 0.0000 0.0000 24298.4169 -37196.3942 308.7874 -61494.8111 -37013.1849 309.7902 313.4492 333.2911 350895.4487 -9.1724 -9.4161 PRESSURE: 42789000 299.793 173.499 -115.887 173.499 81.2 -111.044 -115.887 -111.044 -93.6028 GPRESSURE: 42789000 362.883 52.1446 -114.166 217.613 96.2399 -169.515 -67.6405 -69.8874 -106.297 PRESSAVG: 42789000 16.8208 -7.51178 31.6289 -7.51178 0.857708 -42.3176 31.6289 -42.3176 -17.8735 GPRESSAVG: 42789000 17.3696 -5.27963 29.5641 -7.43683 1.17631 -43.6032 31.7839 -41.3922 -17.2388 TIMING: 42789000 CPU: 39704.7, 0.0096451/step Wall: 39704.7, 0.0096451/step, 19.3197 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42789000 1877.2173 10431.3636 6870.3371 92.6465 -81410.4755 689.0617 0.0000 0.0000 24540.5863 -36909.2631 311.8650 -61449.8494 -36730.3487 310.4139 95.7967 117.6089 350146.0372 -0.0650 0.4357 PRESSURE: 42789500 436.043 -23.9071 -156.681 -23.9071 -232.47 -384.025 -156.681 -384.025 136.448 GPRESSURE: 42789500 384.621 -129.704 -76.0872 11.4557 -5.13661 -372.135 -158.696 -414.991 91.5716 PRESSAVG: 42789500 26.5721 -24.946 47.3682 -24.946 -16.2127 -6.61025 47.3682 -6.61025 12.8288 GPRESSAVG: 42789500 27.1553 -26.4233 51.1952 -24.2851 -15.3165 -6.47204 46.8426 -7.75717 11.5737 TIMING: 42789500 CPU: 39709.5, 0.00970258/step Wall: 39709.5, 0.00970258/step, 19.4335 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42789500 1926.6765 10454.0886 6981.9126 88.3169 -81419.6159 553.3629 0.0000 0.0000 24247.3399 -37167.9185 308.1384 -61415.2584 -37002.9928 310.2145 113.3403 157.0188 350027.0781 7.7294 7.8042 LDB: ============= START OF LOAD BALANCING ============== 39713.6 LDB: ============== END OF LOAD BALANCING =============== 39713.6 LDB: =============== DONE WITH MIGRATION ================ 39713.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39714 LDB: Largest compute 77 load 0.045084 is 13.7% of average load 0.329759 LDB: Average compute 0.012463 is 3.8% of average load 0.329759 LDB: TIME 39714 LOAD: AVG 0.329759 MAX 0.351989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39714 LOAD: AVG 0.329759 MAX 0.351989 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39714 LOAD: AVG 0.329759 MAX 0.348458 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39714 LDB: =============== DONE WITH MIGRATION ================ 39714 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 PRESSURE: 42790000 -14.9673 33.0854 118.322 33.0854 276.321 -267.82 118.322 -267.82 68.7227 GPRESSURE: 42790000 5.96891 -123.051 80.5404 -74.155 168.998 -208.88 310.341 -188.451 223.964 PRESSAVG: 42790000 -1.20487 -2.55226 51.6884 -2.55226 5.39676 46.1143 51.6884 46.1143 16.9604 GPRESSAVG: 42790000 -1.24603 -0.6201 52.254 -1.60312 6.84323 45.9462 50.9607 45.5055 16.6441 TIMING: 42790000 CPU: 39714.4, 0.00967785/step Wall: 39714.4, 0.00967785/step, 19.3826 hours remaining, 3938.921875 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: 42790000 1905.3678 10339.9260 6848.5120 86.1475 -81474.5753 570.8543 0.0000 0.0000 24174.8119 -37548.9558 307.2167 -61723.7677 -37377.4300 308.9861 110.0255 132.9770 348795.6358 7.0508 7.4138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42790000 WRITING VELOCITIES TO RESTART FILE AT STEP 42790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42790500 68.5419 84.0137 16.1114 84.0137 692.936 9.24789 16.1114 9.24789 -212.727 GPRESSURE: 42790500 186.988 109.05 -88.0198 249.396 646.343 53.9892 41.9165 -95.4273 -158.498 PRESSAVG: 42790500 18.7716 37.7607 -24.072 37.7607 -23.8416 -26.2924 -24.072 -26.2924 25.1663 GPRESSAVG: 42790500 20.3929 40.3528 -24.6309 36.7233 -23.5034 -27.1142 -25.2439 -25.827 25.2766 TIMING: 42790500 CPU: 39719.2, 0.00965506/step Wall: 39719.2, 0.00965506/step, 19.3356 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42790500 1864.4856 10439.9078 6871.0694 87.3106 -81522.3998 540.4097 0.0000 0.0000 24209.9505 -37509.2662 307.6632 -61719.2167 -37328.5988 307.5564 182.9173 224.9443 349190.9681 6.6987 7.3887 PRESSURE: 42791000 -60.9969 5.9291 -23.3134 5.9291 477.779 1.45641 -23.3134 1.45641 -191.846 GPRESSURE: 42791000 -40.2492 57.4454 -6.64326 194.592 511.425 -49.2023 -7.67454 -72.8314 -185.859 PRESSAVG: 42791000 45.7742 -35.7783 -33.5754 -35.7783 19.1617 -11.0679 -33.5754 -11.0679 -9.28633 GPRESSAVG: 42791000 44.4936 -35.4027 -32.9376 -34.811 19.6659 -10.9654 -34.8072 -11.1943 -11.5741 TIMING: 42791000 CPU: 39724, 0.00964231/step Wall: 39724, 0.00964231/step, 19.3087 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42791000 1859.7717 10464.5561 6912.8387 83.1282 -81559.1986 637.9714 0.0000 0.0000 24396.7740 -37204.1585 310.0374 -61600.9325 -37016.7062 308.4576 74.9787 95.1057 350037.4586 18.5499 17.5285 LDB: ============= START OF LOAD BALANCING ============== 39729.1 LDB: ============== END OF LOAD BALANCING =============== 39729.1 LDB: =============== DONE WITH MIGRATION ================ 39729.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39729.5 LDB: Largest compute 2464 load 0.043695 is 13.3% of average load 0.329652 LDB: Average compute 0.012444 is 3.8% of average load 0.329652 LDB: TIME 39729.5 LOAD: AVG 0.329652 MAX 0.359945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39729.5 LOAD: AVG 0.329652 MAX 0.359945 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39729.5 LOAD: AVG 0.329652 MAX 0.348738 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39729.5 LDB: =============== DONE WITH MIGRATION ================ 39729.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42791500 105.083 159.926 -134.328 159.926 -123.974 85.1909 -134.328 85.1909 615.562 GPRESSURE: 42791500 203.877 209.873 -229.414 242.653 -136.713 39.2052 -69.7209 28.3351 642.871 PRESSAVG: 42791500 -0.468764 -23.0686 -41.3914 -23.0686 37.1709 22.645 -41.3914 22.645 -8.03899 GPRESSAVG: 42791500 1.99142 -21.9096 -39.9762 -26.2881 36.9089 21.2856 -42.7254 23.2614 -9.18151 TIMING: 42791500 CPU: 39728.8, 0.00964062/step Wall: 39728.8, 0.00964061/step, 19.304 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42791500 1873.9381 10385.5464 6817.4572 82.5485 -81466.4274 581.5126 0.0000 0.0000 24614.7397 -37110.6850 312.8073 -61725.4247 -36926.4222 309.8262 198.8907 236.6785 351090.5589 9.5544 9.9063 PRESSURE: 42792000 -366.115 -30.0794 -147.067 -30.0794 -223.701 -50.8043 -147.067 -50.8043 -159.622 GPRESSURE: 42792000 -149.1 -31.9257 -338.561 -136.733 -232.761 9.13447 -85.3889 -244.332 -209.322 PRESSAVG: 42792000 -40.4765 -105.102 -41.1177 -105.102 32.9342 -50.8647 -41.1177 -50.8647 26.3015 GPRESSAVG: 42792000 -38.6983 -104.836 -42.0878 -105.347 32.0877 -47.7303 -39.2668 -51.6212 26.9954 TIMING: 42792000 CPU: 39733.7, 0.00963729/step Wall: 39733.7, 0.00963729/step, 19.296 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42792000 1879.9487 10382.3786 6850.4669 90.1424 -81321.0329 562.6350 0.0000 0.0000 24504.6569 -37050.8044 311.4084 -61555.4613 -36876.1853 309.5927 -249.8126 -197.0608 351591.2046 6.2531 6.7950 PRESSURE: 42792500 295.299 -64.6355 68.7414 -64.6355 26.022 -30.4527 68.7414 -30.4527 -216.283 GPRESSURE: 42792500 252.691 31.1622 181.148 100.067 35.659 167.474 -126.62 -305.513 -127.175 PRESSAVG: 42792500 6.61603 -31.4488 -46.5395 -31.4488 25.3177 -12.9447 -46.5395 -12.9447 -3.56509 GPRESSAVG: 42792500 7.78857 -29.1812 -46.9557 -32.8397 26.85 -15.9842 -47.2322 -12.9618 -3.13156 TIMING: 42792500 CPU: 39738.5, 0.00966593/step Wall: 39738.5, 0.00966593/step, 19.352 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42792500 1920.4913 10218.3534 6890.0620 105.8584 -81050.4545 410.3100 0.0000 0.0000 24512.9397 -36992.4397 311.5136 -61505.3794 -36806.7286 310.1925 35.0126 53.7250 349769.2856 9.4562 10.5023 LDB: ============= START OF LOAD BALANCING ============== 39744.5 LDB: ============== END OF LOAD BALANCING =============== 39744.5 LDB: =============== DONE WITH MIGRATION ================ 39744.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39744.9 LDB: Largest compute 2503 load 0.042829 is 13.1% of average load 0.328091 LDB: Average compute 0.012419 is 3.8% of average load 0.328091 LDB: TIME 39744.9 LOAD: AVG 0.328091 MAX 0.353025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39744.9 LOAD: AVG 0.328091 MAX 0.353025 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39744.9 LOAD: AVG 0.328091 MAX 0.346691 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39744.9 LDB: =============== DONE WITH MIGRATION ================ 39744.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42793000 436.983 67.3959 -64.7968 67.3959 -302.034 -208.025 -64.7968 -208.025 369.777 GPRESSURE: 42793000 547.744 44.843 -88.5337 69.2666 -216.941 -167.246 -118.613 -237.857 229.972 PRESSAVG: 42793000 -16.2431 -17.1868 -10.4763 -17.1868 11.504 -74.0095 -10.4763 -74.0095 11.8012 GPRESSAVG: 42793000 -15.989 -20.2473 -11.2649 -18.0278 12.3279 -73.2947 -9.80611 -72.52 12.3677 TIMING: 42793000 CPU: 39743.3, 0.00962706/step Wall: 39743.3, 0.00962706/step, 19.2728 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42793000 1865.3442 10538.9182 6871.4194 94.6565 -81389.1264 820.3394 0.0000 0.0000 24415.9807 -36782.4680 310.2815 -61198.4487 -36612.6302 310.5022 168.2419 186.9250 351514.0322 2.3540 2.9022 PRESSURE: 42793500 -378.129 146.679 -140.48 146.679 69.0392 -382.381 -140.48 -382.381 424.61 GPRESSURE: 42793500 -187.897 96.1831 -172.803 54.0181 66.5117 -389.863 -136.169 -406.501 311.305 PRESSAVG: 42793500 12.0496 -23.2237 -53.0631 -23.2237 -13.3001 -31.3408 -53.0631 -31.3408 -7.35917 GPRESSAVG: 42793500 13.1088 -21.1911 -51.7936 -24.3924 -15.6966 -31.2139 -51.8436 -31.0678 -6.48069 TIMING: 42793500 CPU: 39748.1, 0.00961182/step Wall: 39748.1, 0.00961182/step, 19.241 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42793500 1878.8072 10449.0303 6839.8913 90.2383 -81271.7514 601.2391 0.0000 0.0000 24551.4597 -36861.0855 312.0031 -61412.5451 -36681.1680 311.4465 38.5067 63.3065 350897.6532 -2.8699 -3.0229 PRESSURE: 42794000 316.013 -284.726 105.657 -284.726 178.266 -359.852 105.657 -359.852 -48.118 GPRESSURE: 42794000 371.114 -125.517 20.6079 -293.26 238.208 -203.876 68.3219 -311.678 -60.196 PRESSAVG: 42794000 11.3377 -1.35605 -47.0553 -1.35605 39.4802 -10.841 -47.0553 -10.841 7.84826 GPRESSAVG: 42794000 11.2615 -2.50487 -46.6273 -0.955664 39.1006 -11.9124 -49.0363 -10.5305 7.89488 TIMING: 42794000 CPU: 39752.9, 0.00966981/step Wall: 39752.9, 0.00966981/step, 19.3557 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42794000 1903.2644 10340.9604 6905.2791 87.4922 -81374.6395 728.6111 0.0000 0.0000 24496.3213 -36912.7111 311.3024 -61409.0324 -36733.7770 311.1224 148.7202 183.0418 349734.3214 19.5554 19.4190 PRESSURE: 42794500 657.616 198.716 -156.864 198.716 501.514 -242.112 -156.864 -242.112 -160.025 GPRESSURE: 42794500 727.421 157.809 -222.576 32.0007 379.922 -152.044 -113.673 -411.891 -92.9915 PRESSAVG: 42794500 -17.0479 51.5941 -32.5462 51.5941 6.74966 -35.5311 -32.5462 -35.5311 -17.8529 GPRESSAVG: 42794500 -15.8861 52.6965 -31.9317 50.8566 6.97168 -33.99 -34.9995 -36.8704 -18.4685 TIMING: 42794500 CPU: 39757.8, 0.00967089/step Wall: 39757.8, 0.00967089/step, 19.3566 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42794500 1889.2154 10505.6977 6900.6420 96.6954 -81287.1112 660.5558 0.0000 0.0000 24538.9651 -36695.3398 311.8444 -61234.3049 -36516.2606 310.9618 333.0352 338.1170 349807.6298 -9.3837 -9.1276 LDB: ============= START OF LOAD BALANCING ============== 39760 LDB: ============== END OF LOAD BALANCING =============== 39760 LDB: =============== DONE WITH MIGRATION ================ 39760 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39760.4 LDB: Largest compute 95 load 0.043036 is 13.0% of average load 0.331046 LDB: Average compute 0.012480 is 3.8% of average load 0.331046 LDB: TIME 39760.4 LOAD: AVG 0.331046 MAX 0.35709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39760.4 LOAD: AVG 0.331046 MAX 0.35709 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39760.4 LOAD: AVG 0.331046 MAX 0.350151 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39760.4 LDB: =============== DONE WITH MIGRATION ================ 39760.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42795000 2.53778 93.0362 432.032 93.0362 -429.022 -160.091 432.032 -160.091 -198.176 GPRESSURE: 42795000 29.3928 96.5653 489.556 32.4908 -384.324 -125.266 336.058 -122.726 -210.603 PRESSAVG: 42795000 -15.0979 12.3079 -56.3886 12.3079 30.3143 -45.5563 -56.3886 -45.5563 0.606127 GPRESSAVG: 42795000 -16.3767 12.9623 -56.1875 13.4673 31.8385 -44.2742 -56.1316 -45.5749 1.13084 TIMING: 42795000 CPU: 39762.6, 0.00965795/step Wall: 39762.6, 0.00965795/step, 19.3293 hours remaining, 3938.921875 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: 42795000 1936.3700 10406.8445 6900.3599 95.0739 -81067.1103 331.5185 0.0000 0.0000 24385.9152 -37011.0283 309.8994 -61396.9435 -36831.4231 311.4169 -208.2202 -188.5115 350386.7587 5.2742 5.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42795000 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: 42795500 456.645 42.9999 116.322 42.9999 -76.2188 57.1903 116.322 57.1903 -508.515 GPRESSURE: 42795500 406.194 38.056 -77.3954 30.464 13.384 83.7634 240.583 75.5109 -440.679 PRESSAVG: 42795500 20.9007 -9.49338 -24.5861 -9.49338 -20.5401 -27.4139 -24.5861 -27.4139 1.55629 GPRESSAVG: 42795500 22.9746 -10.2187 -23.0014 -8.70751 -22.6871 -28.3899 -25.229 -26.1872 0.302198 TIMING: 42795500 CPU: 39767.5, 0.00970658/step Wall: 39767.5, 0.00970658/step, 19.4253 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42795500 1945.0979 10251.0603 6930.0202 103.1309 -81445.4978 838.7451 0.0000 0.0000 24523.1745 -36854.2688 311.6437 -61377.4434 -36677.2165 310.8858 -42.6962 -7.0337 350924.8657 0.6390 0.1966 PRESSURE: 42796000 -349.592 -260.411 -467.071 -260.411 -299.263 -149.943 -467.071 -149.943 99.9695 GPRESSURE: 42796000 -307.731 -379.229 -511.556 -466.693 -279.418 -102.06 -414.141 -75.0451 25.4746 PRESSAVG: 42796000 8.56212 -27.1588 -55.3936 -27.1588 -26.9499 -39.0235 -55.3936 -39.0235 7.41152 GPRESSAVG: 42796000 8.2503 -27.8796 -55.7138 -28.2674 -25.9724 -39.7386 -55.6337 -38.4241 9.02628 TIMING: 42796000 CPU: 39772.3, 0.00969649/step Wall: 39772.3, 0.00969649/step, 19.4038 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42796000 1893.1565 10392.2851 6892.2313 88.4273 -81242.3102 467.9250 0.0000 0.0000 24545.4167 -36962.8681 311.9264 -61508.2848 -36782.4611 310.2973 -182.9620 -187.2245 351647.8019 -3.6587 -2.8986 LDB: ============= START OF LOAD BALANCING ============== 39775.5 LDB: ============== END OF LOAD BALANCING =============== 39775.5 LDB: =============== DONE WITH MIGRATION ================ 39775.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39775.9 LDB: Largest compute 2464 load 0.041286 is 12.5% of average load 0.329956 LDB: Average compute 0.012427 is 3.8% of average load 0.329956 LDB: TIME 39775.9 LOAD: AVG 0.329956 MAX 0.358396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39775.9 LOAD: AVG 0.329956 MAX 0.358396 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39775.9 LOAD: AVG 0.329956 MAX 0.349184 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39775.9 LDB: =============== DONE WITH MIGRATION ================ 39775.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42796500 369.802 162.489 -200.019 162.489 -49.5441 111.759 -200.019 111.759 468.142 GPRESSURE: 42796500 338.846 87.7466 -205.766 150.841 -42.6299 51.6562 -312.965 235.546 435.848 PRESSAVG: 42796500 -47.3723 -36.9608 -105.033 -36.9608 10.1076 -17.4892 -105.033 -17.4892 7.4775 GPRESSAVG: 42796500 -47.1545 -38.2989 -104.543 -37.1085 9.05974 -17.7742 -103.944 -17.1376 7.54659 TIMING: 42796500 CPU: 39777.1, 0.00967566/step Wall: 39777.1, 0.00967565/step, 19.3607 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42796500 1868.8400 10367.6487 6850.8856 85.8866 -81118.6574 488.2743 0.0000 0.0000 24107.7001 -37349.4221 306.3638 -61457.1221 -37168.5779 308.9001 262.8002 244.0211 350321.8348 -9.9291 -10.1827 PRESSURE: 42797000 -106.749 45.5058 116.335 45.5058 -496.22 189.359 116.335 189.359 -428.794 GPRESSURE: 42797000 -228.558 34.429 -52.8765 217.253 -381.558 101.678 196.164 162.237 -306.799 PRESSAVG: 42797000 31.5263 -11.1528 -41.4702 -11.1528 21.7327 -5.87798 -41.4702 -5.87798 -8.49751 GPRESSAVG: 42797000 31.849 -10.9441 -43.224 -10.5697 22.622 -7.92689 -41.5586 -5.45043 -10.0989 TIMING: 42797000 CPU: 39781.9, 0.00960008/step Wall: 39781.9, 0.00960008/step, 19.2082 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42797000 1939.1221 10416.6850 6838.4133 88.9681 -81209.6773 435.9020 0.0000 0.0000 24566.7762 -36923.8105 312.1978 -61490.5867 -36747.4900 309.3768 -343.9213 -305.6386 350583.6010 14.9205 14.7907 PRESSURE: 42797500 196.923 40.0448 393.211 40.0448 -7.73943 -183.971 393.211 -183.971 -756.536 GPRESSURE: 42797500 243.577 188.431 315.529 -45.9042 4.10279 -256.293 394.758 -72.8878 -714.077 PRESSAVG: 42797500 14.0525 -20.7207 -103.97 -20.7207 -51.3792 5.52124 -103.97 5.52124 8.10326 GPRESSAVG: 42797500 16.0413 -20.8773 -104.73 -20.6835 -51.8829 6.2008 -106.273 5.02001 9.30482 TIMING: 42797500 CPU: 39786.8, 0.00970708/step Wall: 39786.8, 0.00970708/step, 19.4209 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42797500 1893.9149 10428.2646 6883.0202 88.6083 -81195.5568 423.2039 0.0000 0.0000 24576.9296 -36901.6154 312.3268 -61478.5451 -36727.8723 310.0031 -189.1174 -155.4660 350035.3426 -9.7411 -8.8456 LDB: ============= START OF LOAD BALANCING ============== 39790.9 LDB: ============== END OF LOAD BALANCING =============== 39790.9 LDB: =============== DONE WITH MIGRATION ================ 39790.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39791.3 LDB: Largest compute 2464 load 0.043721 is 13.2% of average load 0.330397 LDB: Average compute 0.012437 is 3.8% of average load 0.330397 LDB: TIME 39791.3 LOAD: AVG 0.330397 MAX 0.36224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39791.3 LOAD: AVG 0.330397 MAX 0.36224 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39791.4 LOAD: AVG 0.330397 MAX 0.350017 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39791.4 LDB: =============== DONE WITH MIGRATION ================ 39791.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42798000 -322.463 265.153 100.176 265.153 56.711 58.0379 100.176 58.0379 -644.503 GPRESSURE: 42798000 -411.378 427.715 122.196 238.031 118.945 35.6573 66.1561 59.1696 -492.452 PRESSAVG: 42798000 -14.9928 -43.5634 -107.956 -43.5634 17.6657 35.1383 -107.956 35.1383 3.58613 GPRESSAVG: 42798000 -15.9679 -43.5075 -106.492 -41.8029 17.7793 35.6939 -106.179 34.8122 4.0071 TIMING: 42798000 CPU: 39791.7, 0.00975613/step Wall: 39791.7, 0.00975613/step, 19.5177 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42798000 1940.6942 10316.4500 6914.1487 85.4797 -81506.8878 693.5891 0.0000 0.0000 24268.8017 -37287.7244 308.4111 -61556.5262 -37113.8203 309.7890 -303.4186 -261.6281 350205.8196 2.0864 1.9395 PRESSURE: 42798500 -1069.69 -227.824 96.6258 -227.824 -208.827 -54.8892 96.6258 -54.8892 -54.5166 GPRESSURE: 42798500 -955.396 -243.008 125.283 -199.009 -246.294 -89.9035 57.6628 38.1554 -38.8617 PRESSAVG: 42798500 85.7847 -0.391025 -41.3376 -0.391025 -38.7092 -42.8873 -41.3376 -42.8873 12.9735 GPRESSAVG: 42798500 85.1527 -1.0101 -40.0967 -1.86659 -35.8276 -43.7468 -41.881 -43.3182 11.7089 TIMING: 42798500 CPU: 39796.5, 0.00962182/step Wall: 39796.5, 0.00962182/step, 19.2477 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42798500 1852.0541 10371.8280 6885.1959 102.6488 -81194.6231 300.2715 0.0000 0.0000 24530.2189 -37152.4060 311.7332 -61682.6248 -36971.6941 309.5473 -444.3433 -413.5171 350773.8488 20.0163 20.3447 PRESSURE: 42799000 -616.406 45.2058 -86.884 45.2058 -35.3849 -229.232 -86.884 -229.232 -758.586 GPRESSURE: 42799000 -545.898 -12.6225 -51.2336 -21.4457 61.116 -195.642 -100.389 -220.203 -836.356 PRESSAVG: 42799000 -3.42084 -26.0821 16.2381 -26.0821 37.732 -14.5368 16.2381 -14.5368 47.6675 GPRESSAVG: 42799000 -2.8654 -24.8244 15.4724 -26.5085 37.5845 -15.3599 15.8968 -12.3169 47.1306 TIMING: 42799000 CPU: 39801.3, 0.0096095/step Wall: 39801.3, 0.00960949/step, 19.2217 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42799000 1919.3769 10412.0933 6913.3442 90.6697 -81058.6365 393.7578 0.0000 0.0000 24404.2442 -36925.1504 310.1323 -61329.3946 -36747.3748 310.1286 -470.1255 -440.3794 348863.7563 27.3262 27.2832 LDB: ============= START OF LOAD BALANCING ============== 39806.4 LDB: ============== END OF LOAD BALANCING =============== 39806.4 LDB: =============== DONE WITH MIGRATION ================ 39806.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39806.8 LDB: Largest compute 2514 load 0.044894 is 13.6% of average load 0.329057 LDB: Average compute 0.012432 is 3.8% of average load 0.329057 LDB: TIME 39806.8 LOAD: AVG 0.329057 MAX 0.361728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39806.8 LOAD: AVG 0.329057 MAX 0.361728 PROXIES: TOTAL 1086 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39806.8 LOAD: AVG 0.329057 MAX 0.348291 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39806.8 LDB: =============== DONE WITH MIGRATION ================ 39806.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42799500 243.72 40.8911 223.466 40.8911 -243.22 -58.033 223.466 -58.033 28.7387 GPRESSURE: 42799500 250.321 55.0977 156.574 125.765 -75.8338 -111.625 109.547 -59.3832 -40.9922 PRESSAVG: 42799500 -10.7501 -31.3169 1.95294 -31.3169 -4.74103 -32.3771 1.95294 -32.3771 1.04292 GPRESSAVG: 42799500 -8.25572 -29.8661 1.38994 -31.4422 -5.11082 -30.7808 3.1926 -32.4639 2.90373 TIMING: 42799500 CPU: 39806.1, 0.00964642/step Wall: 39806.1, 0.00964642/step, 19.2942 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42799500 1893.2502 10412.2478 6905.4071 87.8570 -81461.5784 656.8180 0.0000 0.0000 24346.5376 -37159.4608 309.3990 -61505.9984 -36980.2217 309.5395 9.7462 44.4984 351001.2773 -4.8161 -3.4876 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 -721.732 406.446 246.05 406.446 -265.15 138.108 246.05 138.108 -110.205 GPRESSURE: 42800000 -682.805 451.736 142.992 281.507 -154.599 16.7815 113.622 27.5499 -196.664 PRESSAVG: 42800000 42.9464 -28.9623 -55.3831 -28.9623 -73.3524 -17.2865 -55.3831 -17.2865 22.8184 GPRESSAVG: 42800000 42.3266 -31.3038 -55.4822 -28.9476 -73.349 -19.0471 -55.297 -18.076 22.7748 TIMING: 42800000 CPU: 39810.9, 0.00959721/step Wall: 39810.9, 0.00959721/step, 19.1944 hours remaining, 3938.921875 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: 42800000 1922.7367 10398.5862 6854.6696 94.3601 -81732.7737 735.0146 0.0000 0.0000 24473.5498 -37253.8566 311.0131 -61727.4065 -37075.6753 309.0369 -365.6956 -344.6891 350122.9800 -2.5292 -2.7492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42800000 PRESSURE: 42800500 136.224 47.16 270.888 47.16 44.8416 211.593 270.888 211.593 596.929 GPRESSURE: 42800500 274.972 128.512 158.831 72.3553 -65.9597 144.177 240.07 131.229 574.019 PRESSAVG: 42800500 4.09859 -63.2375 -52.769 -63.2375 38.1766 -1.24895 -52.769 -1.24895 -15.7331 GPRESSAVG: 42800500 4.94233 -63.4854 -51.2929 -62.4809 37.8622 -1.03962 -54.8677 0.140429 -15.6584 TIMING: 42800500 CPU: 39815.7, 0.00965262/step Wall: 39815.7, 0.00965262/step, 19.3039 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42800500 1926.0354 10433.6510 6830.9991 85.9274 -81752.5137 752.0962 0.0000 0.0000 24514.0630 -37209.7415 311.5279 -61723.8045 -37030.8732 309.7074 259.3315 261.0105 348930.3077 8.8474 9.0487 LDB: ============= START OF LOAD BALANCING ============== 39821.8 LDB: ============== END OF LOAD BALANCING =============== 39821.8 LDB: =============== DONE WITH MIGRATION ================ 39821.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39822.2 LDB: Largest compute 2514 load 0.044187 is 13.4% of average load 0.329145 LDB: Average compute 0.012465 is 3.8% of average load 0.329145 LDB: TIME 39822.2 LOAD: AVG 0.329145 MAX 0.360463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39822.2 LOAD: AVG 0.329145 MAX 0.360463 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39822.2 LOAD: AVG 0.329145 MAX 0.34871 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39822.2 LDB: =============== DONE WITH MIGRATION ================ 39822.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42801000 -19.491 223.69 97.489 223.69 -72.2731 -286.811 97.489 -286.811 -363.792 GPRESSURE: 42801000 11.5134 200.544 93.5511 -50.1205 -49.1552 -259.644 77.1471 -253.822 -494.293 PRESSAVG: 42801000 -42.058 -18.7029 -14.113 -18.7029 75.9314 -2.21044 -14.113 -2.21044 4.96643 GPRESSAVG: 42801000 -43.9558 -18.9538 -13.5488 -18.865 78.3347 -0.452201 -14.7602 -2.19533 5.37436 TIMING: 42801000 CPU: 39820.6, 0.00971711/step Wall: 39820.6, 0.00971711/step, 19.4315 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42801000 1899.5381 10481.3496 6874.1426 83.0517 -81236.1341 494.8123 0.0000 0.0000 24354.1163 -37049.1233 309.4953 -61403.2396 -36870.6493 310.6670 -151.8519 -177.3117 350826.5001 12.9466 13.2511 PRESSURE: 42801500 -198.767 -11.7925 -18.8065 -11.7925 399.835 -140.854 -18.8065 -140.854 425.112 GPRESSURE: 42801500 -138.299 -35.4334 30.5274 -145.958 601.464 -88.52 49.7445 -119.206 229.959 PRESSAVG: 42801500 -83.737 31.9159 -44.2145 31.9159 74.8202 -8.38529 -44.2145 -8.38529 6.13606 GPRESSAVG: 42801500 -83.0951 33.2894 -44.5605 29.9497 74.0926 -7.81084 -43.238 -7.4761 5.9442 TIMING: 42801500 CPU: 39825.4, 0.00964014/step Wall: 39825.4, 0.00964014/step, 19.2763 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42801500 1929.6397 10419.3867 6881.3942 99.1397 -81292.7576 649.8275 0.0000 0.0000 24478.6924 -36834.6774 311.0784 -61313.3698 -36665.7940 310.8288 208.7267 231.0412 349747.1384 -0.9269 -1.0194 PRESSURE: 42802000 -62.5928 -128.398 -110.024 -128.398 435.419 -259.412 -110.024 -259.412 192.007 GPRESSURE: 42802000 42.0787 -49.2506 -197.506 40.136 362.378 -263.03 -146.111 -506.171 262.065 PRESSAVG: 42802000 -50.5019 10.6131 -0.818126 10.6131 -14.2778 36.5038 -0.818126 36.5038 6.9266 GPRESSAVG: 42802000 -49.2239 10.5737 -0.849101 10.4235 -13.7969 35.1685 -0.102928 36.6971 8.34686 TIMING: 42802000 CPU: 39830.2, 0.00960042/step Wall: 39830.2, 0.00960042/step, 19.1955 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42802000 1852.8971 10576.6667 6841.3257 84.6746 -81239.8959 578.9242 0.0000 0.0000 24464.0143 -36841.3933 310.8919 -61305.4076 -36666.6917 310.9061 188.2778 222.1742 351722.2241 -19.2844 -18.2246 PRESSURE: 42802500 -293.369 -143.158 116.097 -143.158 0.422576 -114.95 116.097 -114.95 -336.611 GPRESSURE: 42802500 -215.719 -167.242 130.728 -150.555 43.2028 56.8886 27.6582 -111.484 -366.167 PRESSAVG: 42802500 -5.42394 -57.9829 -32.7313 -57.9829 50.7401 16.6462 -32.7313 16.6462 -0.692829 GPRESSAVG: 42802500 -6.29797 -59.2744 -32.374 -57.782 51.1818 16.8359 -30.4816 18.0377 0.661721 TIMING: 42802500 CPU: 39835, 0.00958421/step Wall: 39835, 0.00958421/step, 19.1618 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42802500 1911.4273 10451.0286 6883.2246 92.5722 -81302.9378 588.7755 0.0000 0.0000 24304.3592 -37071.5504 308.8630 -61375.9096 -36890.7135 310.6508 -209.8524 -179.5611 351096.3467 14.8744 15.1818 LDB: ============= START OF LOAD BALANCING ============== 39837.2 LDB: ============== END OF LOAD BALANCING =============== 39837.2 LDB: =============== DONE WITH MIGRATION ================ 39837.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39837.6 LDB: Largest compute 2464 load 0.046656 is 14.1% of average load 0.330956 LDB: Average compute 0.012478 is 3.8% of average load 0.330956 LDB: TIME 39837.6 LOAD: AVG 0.330956 MAX 0.362149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39837.6 LOAD: AVG 0.330956 MAX 0.362149 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39837.6 LOAD: AVG 0.330956 MAX 0.350137 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39837.6 LDB: =============== DONE WITH MIGRATION ================ 39837.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42803000 66.9641 -259.286 238.561 -259.286 -376.771 40.4966 238.561 40.4966 -33.8729 GPRESSURE: 42803000 185.189 -243.907 246.657 -174.552 -430.283 -15.0884 -31.2032 193.886 -43.846 PRESSAVG: 42803000 -37.0336 -6.51656 10.9727 -6.51656 50.6283 -6.97904 10.9727 -6.97904 -11.08 GPRESSAVG: 42803000 -37.6826 -7.20457 10.9228 -7.49102 52.7327 -7.91943 12.4388 -6.41571 -12.2709 TIMING: 42803000 CPU: 39839.8, 0.00963268/step Wall: 39839.8, 0.00963268/step, 19.2573 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42803000 1918.5373 10469.0272 6886.6301 99.8296 -81245.1321 486.2785 0.0000 0.0000 24342.0329 -37042.7964 309.3417 -61384.8293 -36865.8862 309.4347 -114.5600 -96.3134 350545.6982 0.8382 0.9264 PRESSURE: 42803500 292.459 -69.5261 194.495 -69.5261 -272.956 -127.21 194.495 -127.21 347.247 GPRESSURE: 42803500 312.356 -78.7119 102.834 0.276415 -187.757 -161.158 348.499 -186.684 323.266 PRESSAVG: 42803500 -12.4536 -24.3774 -12.5596 -24.3774 20.6431 -24.2492 -12.5596 -24.2492 1.33319 GPRESSAVG: 42803500 -11.0858 -23.8279 -12.3793 -21.4636 21.144 -24.4135 -12.2144 -24.9903 2.89805 TIMING: 42803500 CPU: 39844.6, 0.0095756/step Wall: 39844.6, 0.0095756/step, 19.1419 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42803500 1925.1960 10384.7983 6841.3093 94.6420 -81459.8380 744.4273 0.0000 0.0000 24365.3379 -37104.1272 309.6379 -61469.4652 -36920.1513 309.8419 122.2501 149.2883 350912.1366 3.1742 4.3187 PRESSURE: 42804000 260.114 173.048 40.162 173.048 448.557 -223.969 40.162 -223.969 485.515 GPRESSURE: 42804000 224.643 107.466 -32.1837 143.274 568.124 -279.557 136.362 -309.467 451.931 PRESSAVG: 42804000 -93.2871 4.30369 -12.4721 4.30369 83.0659 11.7748 -12.4721 11.7748 -26.1578 GPRESSAVG: 42804000 -92.0772 3.70862 -12.72 4.85917 82.7559 12.8452 -10.336 11.699 -26.8417 TIMING: 42804000 CPU: 39849.4, 0.0096223/step Wall: 39849.4, 0.0096223/step, 19.2339 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42804000 1901.4907 10402.0090 6863.7348 83.9385 -81719.4219 710.3564 0.0000 0.0000 24390.7030 -37367.1895 309.9602 -61757.8925 -37195.0003 309.9482 398.0620 414.8995 349816.6282 -12.1263 -12.0544 LDB: ============= START OF LOAD BALANCING ============== 39852.6 LDB: ============== END OF LOAD BALANCING =============== 39852.6 LDB: =============== DONE WITH MIGRATION ================ 39852.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39853 LDB: Largest compute 2464 load 0.047801 is 14.4% of average load 0.331381 LDB: Average compute 0.012480 is 3.8% of average load 0.331381 LDB: TIME 39853 LOAD: AVG 0.331381 MAX 0.354047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39853 LOAD: AVG 0.331381 MAX 0.354047 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39853 LOAD: AVG 0.331381 MAX 0.349917 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39853 LDB: =============== DONE WITH MIGRATION ================ 39853 Info: useSync: 1 useProxySync: 0 PRESSURE: 42804500 583.457 -130.628 226.391 -130.628 526.055 -174.004 226.391 -174.004 -19.9765 GPRESSURE: 42804500 601.815 -201.719 217.763 -83.4102 508.961 -98.6454 360.673 -277.368 11.416 PRESSAVG: 42804500 -0.851056 -1.96758 -46.1113 -1.96758 32.4536 26.7264 -46.1113 26.7264 -2.4806 GPRESSAVG: 42804500 -3.51028 0.0522265 -46.3462 -2.59538 32.922 26.9333 -45.7029 27.7304 -2.96798 TIMING: 42804500 CPU: 39854.3, 0.0096391/step Wall: 39854.3, 0.0096391/step, 19.2661 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42804500 1886.6046 10303.4361 6839.1162 85.7288 -81755.3995 776.4530 0.0000 0.0000 24327.9407 -37536.1201 309.1626 -61864.0608 -37353.3423 309.0810 363.1782 374.0640 349483.9717 9.7073 8.8146 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 -26.7891 303.647 -34.2809 303.647 -367.892 -36.8392 -34.2809 -36.8392 -77.577 GPRESSURE: 42805000 -60.8799 203.722 -16.3311 277.274 -226.417 -172.969 -61.1897 -72.513 -123.571 PRESSAVG: 42805000 -20.432 -58.4251 -18.3251 -58.4251 -24.5881 -52.4428 -18.3251 -52.4428 15.2834 GPRESSAVG: 42805000 -21.2007 -61.039 -18.6732 -56.0859 -24.9884 -51.3957 -20.8435 -51.9867 15.2772 TIMING: 42805000 CPU: 39859.1, 0.00966245/step Wall: 39859.1, 0.00966245/step, 19.3115 hours remaining, 3938.921875 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: 42805000 1883.7872 10506.1896 6900.6124 91.8749 -81334.5391 536.9753 0.0000 0.0000 24263.0528 -37152.0469 308.3380 -61415.0996 -36985.4844 309.8869 -157.4193 -136.9559 349237.4998 -9.9123 -10.3040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42805000 PRESSURE: 42805500 1119.93 39.9488 103.323 39.9488 48.6683 215.996 103.323 215.996 -180.753 GPRESSURE: 42805500 994.625 -57.0578 -60.3998 166.513 171.077 172.402 -21.7544 168.575 -110.935 PRESSAVG: 42805500 26.2411 -22.182 1.37525 -22.182 -13.9785 -60.9946 1.37525 -60.9946 -20.2758 GPRESSAVG: 42805500 26.1877 -20.9848 2.29722 -22.9753 -13.3715 -60.4473 1.94384 -57.927 -20.5826 TIMING: 42805500 CPU: 39863.9, 0.0096768/step Wall: 39863.9, 0.0096768/step, 19.3388 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42805500 1886.0919 10426.8331 6904.2627 86.4419 -81689.5097 703.1706 0.0000 0.0000 24330.4109 -37352.2987 309.1940 -61682.7096 -37174.9330 309.3710 329.2807 351.5891 349356.9716 -2.6711 -2.5888 LDB: ============= START OF LOAD BALANCING ============== 39868.1 LDB: ============== END OF LOAD BALANCING =============== 39868.1 LDB: =============== DONE WITH MIGRATION ================ 39868.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39868.4 LDB: Largest compute 2503 load 0.041726 is 12.6% of average load 0.330632 LDB: Average compute 0.012495 is 3.8% of average load 0.330632 LDB: TIME 39868.4 LOAD: AVG 0.330632 MAX 0.363303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39868.5 LOAD: AVG 0.330632 MAX 0.363303 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39868.5 LOAD: AVG 0.330632 MAX 0.350209 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39868.5 LDB: =============== DONE WITH MIGRATION ================ 39868.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42806000 -285.521 -7.16093 160.526 -7.16093 -759.009 191.597 160.526 191.597 19.0183 GPRESSURE: 42806000 -225.785 -24.6307 -5.63259 51.9806 -567.643 331.583 143.703 -54.3456 -189.799 PRESSAVG: 42806000 53.2773 -32.6159 -12.6741 -32.6159 -36.2993 -10.9327 -12.6741 -10.9327 -25.792 GPRESSAVG: 42806000 53.5118 -33.1635 -13.3584 -31.7303 -37.849 -11.3503 -12.3349 -13.9406 -25.3741 TIMING: 42806000 CPU: 39868.8, 0.00971406/step Wall: 39868.8, 0.00971406/step, 19.4119 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42806000 1913.6078 10482.6028 6833.3556 101.8171 -81639.7705 552.8022 0.0000 0.0000 24479.8919 -37275.6932 311.0937 -61755.5850 -37099.4107 310.0454 -341.8373 -327.7425 348701.1253 -2.9380 -3.2371 PRESSURE: 42806500 -192.787 -126.736 -55.8924 -126.736 -355.915 -103.242 -55.8924 -103.242 205.598 GPRESSURE: 42806500 -184.353 39.0275 -221.87 -47.9968 -220.91 -183.867 80.0805 -240.709 55.8039 PRESSAVG: 42806500 55.8359 7.66193 23.884 7.66193 -22.3415 1.17188 23.884 1.17188 31.7025 GPRESSAVG: 42806500 55.501 7.47371 24.6625 8.48739 -23.4379 2.35308 23.5699 1.99642 31.5634 TIMING: 42806500 CPU: 39873.6, 0.00959289/step Wall: 39873.6, 0.00959289/step, 19.1685 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42806500 1884.9747 10547.7840 6867.6181 98.9512 -81651.7441 626.5021 0.0000 0.0000 24411.5566 -37214.3575 310.2252 -61625.9141 -37046.9336 309.8200 -114.3681 -116.4865 349159.1557 21.7323 21.2088 PRESSURE: 42807000 291.638 -214.408 -176.121 -214.408 52.4162 -15.5784 -176.121 -15.5784 193.009 GPRESSURE: 42807000 413.132 -110.112 -291.01 -140.011 18.316 99.7154 -222.017 98.6166 205.005 PRESSAVG: 42807000 -23.6401 -18.6557 -72.2984 -18.6557 44.9653 25.5754 -72.2984 25.5754 -2.82134 GPRESSAVG: 42807000 -22.5787 -20.4998 -73.5594 -18.9186 43.7037 25.6057 -71.3162 25.1341 -3.15744 TIMING: 42807000 CPU: 39878.4, 0.00973161/step Wall: 39878.4, 0.00973161/step, 19.4443 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42807000 1875.3975 10374.5948 6854.9759 92.9254 -81491.7634 526.4545 0.0000 0.0000 24176.3794 -37591.0360 307.2366 -61767.4154 -37417.5261 308.4722 179.0211 212.1513 350060.8406 6.1680 5.9892 LDB: ============= START OF LOAD BALANCING ============== 39883.5 LDB: ============== END OF LOAD BALANCING =============== 39883.5 LDB: =============== DONE WITH MIGRATION ================ 39883.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39883.9 LDB: Largest compute 2464 load 0.043453 is 13.2% of average load 0.329488 LDB: Average compute 0.012485 is 3.8% of average load 0.329488 LDB: TIME 39883.9 LOAD: AVG 0.329488 MAX 0.355146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39883.9 LOAD: AVG 0.329488 MAX 0.355146 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39883.9 LOAD: AVG 0.329488 MAX 0.349042 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39883.9 LDB: =============== DONE WITH MIGRATION ================ 39883.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42807500 -274.024 32.506 -143.199 32.506 -155.378 131.942 -143.199 131.942 162.354 GPRESSURE: 42807500 -249.937 70.0223 -114.877 34.2871 -90.0143 85.8329 -93.3417 96.4907 127.41 PRESSAVG: 42807500 52.7402 -57.4211 -6.91332 -57.4211 -32.9221 22.7668 -6.91332 22.7668 22.9581 GPRESSAVG: 42807500 52.8428 -56.7863 -5.49234 -57.3412 -33.2551 22.7505 -6.83927 23.8199 22.0377 TIMING: 42807500 CPU: 39883.3, 0.00963707/step Wall: 39883.3, 0.00963707/step, 19.2541 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42807500 1934.7612 10425.2069 6818.7835 92.7763 -81222.8863 512.1692 0.0000 0.0000 24487.9882 -36951.2010 311.1965 -61439.1891 -36771.8952 309.5635 -89.0159 -70.8472 351307.0112 14.2587 13.8751 PRESSURE: 42808000 -108.684 129.099 -203.667 129.099 -153.625 -356.498 -203.667 -356.498 16.5166 GPRESSURE: 42808000 -123.386 334.454 -270.295 264.236 3.422 -373.639 -208.681 -153.659 -58.788 PRESSAVG: 42808000 24.6002 64.6964 -11.5957 64.6964 -19.0972 37.7741 -11.5957 37.7741 30.4548 GPRESSAVG: 42808000 25.3198 62.9579 -12.0718 64.4478 -19.594 37.9847 -8.88593 38.6051 31.4956 TIMING: 42808000 CPU: 39888.1, 0.0096174/step Wall: 39888.1, 0.0096174/step, 19.2134 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42808000 1908.1676 10480.6763 6817.3923 90.0106 -81545.7259 674.6384 0.0000 0.0000 24334.8053 -37240.0353 309.2499 -61574.8406 -37072.6661 310.5882 -81.9306 -59.5839 349748.7792 11.9859 12.4071 PRESSURE: 42808500 -377.144 57.6267 69.3041 57.6267 -392.368 -144.533 69.3041 -144.533 -34.5877 GPRESSURE: 42808500 -402.958 5.68062 85.5062 -53.051 -207.228 -108.477 127.669 -248.755 -155.865 PRESSAVG: 42808500 -7.23587 -31.7616 -31.935 -31.7616 27.0865 -33.8253 -31.935 -33.8253 -3.34786 GPRESSAVG: 42808500 -5.86418 -30.2002 -33.1702 -30.5518 27.1559 -34.9376 -30.2303 -33.9435 -1.86633 TIMING: 42808500 CPU: 39892.9, 0.00959152/step Wall: 39892.9, 0.00959152/step, 19.1604 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42808500 1906.5661 10440.3768 6858.9459 88.9011 -81344.8586 512.0104 0.0000 0.0000 24551.1378 -36986.9204 311.9991 -61538.0582 -36798.5225 311.1785 -268.0331 -255.3504 351620.4536 5.5009 6.4751 LDB: ============= START OF LOAD BALANCING ============== 39898.9 LDB: ============== END OF LOAD BALANCING =============== 39898.9 LDB: =============== DONE WITH MIGRATION ================ 39898.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39899.3 LDB: Largest compute 2464 load 0.043568 is 13.2% of average load 0.330595 LDB: Average compute 0.012444 is 3.8% of average load 0.330595 LDB: TIME 39899.3 LOAD: AVG 0.330595 MAX 0.359039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39899.3 LOAD: AVG 0.330595 MAX 0.359039 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39899.3 LOAD: AVG 0.330595 MAX 0.350148 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39899.3 LDB: =============== DONE WITH MIGRATION ================ 39899.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42809000 218.025 -133.623 100.068 -133.623 -328.554 -138.621 100.068 -138.621 -45.6343 GPRESSURE: 42809000 209.871 -265.146 70.9904 96.4044 -240.554 -134.619 99.2806 -68.4117 -34.6186 PRESSAVG: 42809000 15.9154 0.36762 -40.5634 0.36762 -13.6267 9.26216 -40.5634 9.26216 -1.91214 GPRESSAVG: 42809000 16.2072 -1.09275 -41.4806 1.74001 -12.3547 8.67131 -41.5291 11.7467 -1.91109 TIMING: 42809000 CPU: 39897.7, 0.00958173/step Wall: 39897.7, 0.00958173/step, 19.1395 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42809000 1902.5363 10473.4681 6861.7229 86.9439 -81288.2540 569.9202 0.0000 0.0000 24762.1926 -36631.4700 314.6812 -61393.6626 -36447.0886 310.5390 -52.0546 -21.7675 351179.1837 0.1255 0.6471 PRESSURE: 42809500 179.257 299.025 188.82 299.025 -139.418 -267.349 188.82 -267.349 3.6934 GPRESSURE: 42809500 99.8456 188.857 180.901 211.747 -40.3106 -280.433 -33.9563 -133.031 3.96614 PRESSAVG: 42809500 -9.56136 4.55962 -47.8507 4.55962 -20.9023 -8.81218 -47.8507 -8.81218 2.25983 GPRESSAVG: 42809500 -8.6007 6.44459 -49.9829 3.67887 -21.4536 -7.07025 -47.0051 -11.6933 2.97973 TIMING: 42809500 CPU: 39902.4, 0.00958321/step Wall: 39902.4, 0.00958321/step, 19.1411 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42809500 1976.0068 10539.3033 6886.9479 92.2432 -81167.9088 557.8362 0.0000 0.0000 24413.9231 -36701.6483 310.2553 -61115.5713 -36528.3569 311.4486 14.5108 21.1671 350455.5467 -9.4013 -9.0249 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 327.991 -109.875 72.1247 -109.875 -204.304 -66.2398 72.1247 -66.2398 -219.561 GPRESSURE: 42810000 190.187 -252.906 -21.2303 40.7968 -124.428 -144.704 89.9879 186.768 -122.737 PRESSAVG: 42810000 42.764 -28.2138 10.4966 -28.2138 -20.6089 -75.8238 10.4966 -75.8238 -9.61505 GPRESSAVG: 42810000 42.5595 -26.505 9.52763 -27.1641 -22.0768 -75.8179 9.12491 -76.0778 -9.02958 TIMING: 42810000 CPU: 39907.3, 0.00967854/step Wall: 39907.3, 0.00967854/step, 19.3302 hours remaining, 3938.921875 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: 42810000 1884.1015 10441.0819 6828.3920 99.4714 -81285.2112 720.7455 0.0000 0.0000 24325.8896 -36985.5292 309.1366 -61311.4188 -36804.9934 311.0556 -31.9581 -18.9928 351950.0490 4.1800 3.8177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42810000 PRESSURE: 42810500 37.6452 -361.836 395.687 -361.836 16.0079 174.564 395.687 174.564 547.119 GPRESSURE: 42810500 122.612 -171.509 262.549 -41.6066 58.4802 144.328 234.467 68.4343 493.721 PRESSAVG: 42810500 32.3604 -84.8446 44.1742 -84.8446 -11.4739 -7.64322 44.1742 -7.64322 -2.03164 GPRESSAVG: 42810500 35.383 -84.8452 44.3686 -83.7506 -10.8301 -9.95946 42.0616 -9.02859 -0.913036 TIMING: 42810500 CPU: 39912.1, 0.00955375/step Wall: 39912.1, 0.00955375/step, 19.0796 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42810500 1885.6173 10465.0120 6841.3924 88.2016 -81436.9504 641.0280 0.0000 0.0000 24486.3208 -37029.3783 311.1754 -61515.6992 -36852.9649 310.4405 200.2573 224.9377 350162.6641 6.2849 7.8799 LDB: ============= START OF LOAD BALANCING ============== 39914.2 LDB: ============== END OF LOAD BALANCING =============== 39914.2 LDB: =============== DONE WITH MIGRATION ================ 39914.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39914.6 LDB: Largest compute 2514 load 0.041306 is 12.5% of average load 0.331359 LDB: Average compute 0.012474 is 3.8% of average load 0.331359 LDB: TIME 39914.6 LOAD: AVG 0.331359 MAX 0.357659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39914.6 LOAD: AVG 0.331359 MAX 0.357659 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39914.6 LOAD: AVG 0.331359 MAX 0.350778 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39914.6 LDB: =============== DONE WITH MIGRATION ================ 39914.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42811000 190.659 -108.467 49.117 -108.467 209.94 -151.989 49.117 -151.989 288.682 GPRESSURE: 42811000 212.493 -59.2446 -65.1774 -14.8749 169.176 -104.23 6.21851 -299.73 335.132 PRESSAVG: 42811000 18.3323 -46.5745 37.7968 -46.5745 -0.456473 19.0139 37.7968 19.0139 0.808085 GPRESSAVG: 42811000 18.2585 -49.2248 37.2705 -48.1512 -1.23334 20.6994 39.7034 21.5313 1.77111 TIMING: 42811000 CPU: 39916.9, 0.00961126/step Wall: 39916.9, 0.00961126/step, 19.1931 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42811000 1900.8208 10393.9048 6883.6695 90.3961 -81258.3302 694.5015 0.0000 0.0000 24244.1973 -37050.8402 308.0984 -61295.0376 -36879.0548 309.4338 229.7600 238.9337 351077.3013 6.2280 6.2654 PRESSURE: 42811500 -50.0933 -62.4537 0.330368 -62.4537 352.495 434.398 0.330368 434.398 -261.031 GPRESSURE: 42811500 -39.0709 -30.6507 -8.25424 -66.1869 368.511 424.473 -139.536 317.505 -263.902 PRESSAVG: 42811500 -26.0934 -21.1224 -50.1349 -21.1224 -1.60856 2.34475 -50.1349 2.34475 -2.1646 GPRESSAVG: 42811500 -25.6335 -22.1961 -49.5178 -20.0036 -0.460942 1.91786 -49.8295 2.10881 -1.25205 TIMING: 42811500 CPU: 39921.7, 0.00963317/step Wall: 39921.7, 0.00963317/step, 19.2356 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42811500 1885.9351 10425.4984 6905.8024 94.9131 -81304.6720 631.1741 0.0000 0.0000 24461.2262 -36900.1226 310.8564 -61361.3489 -36714.0802 310.6464 13.7904 21.8462 351321.2054 -9.9555 -9.1155 PRESSURE: 42812000 264.428 108.501 213.352 108.501 410.28 470.775 213.352 470.775 -299.086 GPRESSURE: 42812000 312 124.423 165.508 233.733 218.635 502.182 174.491 490.525 -134.644 PRESSAVG: 42812000 10.0284 -6.25875 -29.1074 -6.25875 -20.8929 -10.4846 -29.1074 -10.4846 -20.2058 GPRESSAVG: 42812000 9.03994 -4.71981 -29.1424 -6.2568 -20.7004 -7.74723 -27.6847 -11.1304 -18.0155 TIMING: 42812000 CPU: 39926.5, 0.00968871/step Wall: 39926.5, 0.00968871/step, 19.3451 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42812000 1880.7072 10644.8247 6878.1432 97.4024 -81327.8764 530.1070 0.0000 0.0000 24374.9464 -36921.7455 309.7600 -61296.6919 -36753.8958 310.5741 125.2070 131.9971 350862.4841 -10.3568 -9.8920 LDB: ============= START OF LOAD BALANCING ============== 39929.7 LDB: ============== END OF LOAD BALANCING =============== 39929.7 LDB: =============== DONE WITH MIGRATION ================ 39929.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39930.1 LDB: Largest compute 166 load 0.042929 is 13.0% of average load 0.330119 LDB: Average compute 0.012446 is 3.8% of average load 0.330119 LDB: TIME 39930.1 LOAD: AVG 0.330119 MAX 0.355003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39930.1 LOAD: AVG 0.330119 MAX 0.355003 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39930.1 LOAD: AVG 0.330119 MAX 0.349437 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39930.1 LDB: =============== DONE WITH MIGRATION ================ 39930.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42812500 -85.6305 -67.1174 248.291 -67.1174 216.225 174.642 248.291 174.642 176.288 GPRESSURE: 42812500 8.84436 -1.01684 106.322 34.4895 221.771 178.227 129.701 72.8967 189.705 PRESSAVG: 42812500 -37.7373 -66.2805 37.8191 -66.2805 27.7946 56.1558 37.8191 56.1558 -13.4338 GPRESSAVG: 42812500 -37.3401 -64.8262 39.194 -64.8928 27.7655 56.3027 38.2803 55.4616 -13.8489 TIMING: 42812500 CPU: 39931.4, 0.00972601/step Wall: 39931.4, 0.00972601/step, 19.4182 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42812500 1949.2259 10443.1082 6825.0858 84.8105 -81305.0267 596.9929 0.0000 0.0000 24146.0803 -37259.7231 306.8515 -61405.8034 -37085.3809 309.8310 102.2942 140.1070 352739.4636 -7.7922 -7.8078 PRESSURE: 42813000 165.252 378.409 -185.874 378.409 -147.574 -352.592 -185.874 -352.592 -253.028 GPRESSURE: 42813000 101.247 141.457 -76.1854 202.302 15.5683 -266.975 -200.6 -416.259 -284.453 PRESSAVG: 42813000 -62.2116 -85.6948 -0.0789615 -85.6948 12.9816 7.41429 -0.0789615 7.41429 11.8364 GPRESSAVG: 42813000 -64.9687 -84.668 -0.530259 -88.7611 13.683 9.2143 -0.53323 5.72908 11.0504 TIMING: 42813000 CPU: 39936.2, 0.00965435/step Wall: 39936.2, 0.00965435/step, 19.2738 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42813000 1898.0394 10420.5782 6869.8960 86.7609 -81414.8169 719.9838 0.0000 0.0000 24209.1043 -37210.4544 307.6524 -61419.5587 -37028.9875 308.8542 -78.4499 -55.8791 351761.5030 -12.4645 -13.4118 PRESSURE: 42813500 99.9631 -25.514 253.251 -25.514 244.124 127.589 253.251 127.589 265.925 GPRESSURE: 42813500 122.715 55.43 220.105 -49.5917 349.976 132.847 295.964 292.265 270.47 PRESSAVG: 42813500 3.93173 0.463945 33.3511 0.463945 -19.3998 10.205 33.3511 10.205 28.303 GPRESSAVG: 42813500 2.9632 0.881479 33.4327 2.18771 -19.475 9.18075 34.9021 10.2831 28.2697 TIMING: 42813500 CPU: 39941.1, 0.00971926/step Wall: 39941.1, 0.00971926/step, 19.4021 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42813500 1913.2397 10350.3823 6895.5564 79.8525 -81448.0211 680.5734 0.0000 0.0000 24455.0030 -37073.4138 310.7774 -61528.4168 -36889.4996 310.2534 203.3374 247.7206 351170.4910 4.2783 3.9193 LDB: ============= START OF LOAD BALANCING ============== 39945.2 LDB: ============== END OF LOAD BALANCING =============== 39945.2 LDB: =============== DONE WITH MIGRATION ================ 39945.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39945.6 LDB: Largest compute 2514 load 0.046842 is 14.2% of average load 0.330369 LDB: Average compute 0.012452 is 3.8% of average load 0.330369 LDB: TIME 39945.6 LOAD: AVG 0.330369 MAX 0.36288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39945.6 LOAD: AVG 0.330369 MAX 0.36288 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39945.6 LOAD: AVG 0.330369 MAX 0.350035 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39945.6 LDB: =============== DONE WITH MIGRATION ================ 39945.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42814000 -92.7464 123.024 221.911 123.024 50.7051 -309.026 221.911 -309.026 -273.646 GPRESSURE: 42814000 0.314014 138.914 170.375 102.737 67.334 -209.245 155.905 -147.551 -337.449 PRESSAVG: 42814000 -25.0547 -19.7051 51.9432 -19.7051 42.1139 9.69953 51.9432 9.69953 -7.71435 GPRESSAVG: 42814000 -25.5831 -20.9337 50.4261 -21.2964 41.9936 11.0559 52.0151 12.7118 -7.74517 TIMING: 42814000 CPU: 39945.9, 0.00968921/step Wall: 39945.9, 0.00968921/step, 19.3407 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42814000 1901.7501 10450.7358 6889.1483 88.7427 -81189.5665 590.0639 0.0000 0.0000 24194.6207 -37074.5050 307.4684 -61269.1257 -36894.4607 310.1742 -105.2292 -89.9336 352407.0230 3.1150 2.8884 PRESSURE: 42814500 244.51 123.031 3.98223 123.031 -269.93 91.8439 3.98223 91.8439 -55.4039 GPRESSURE: 42814500 162.089 141.142 71.8027 170.636 -260.513 81.7113 18.7824 -6.66242 57.0826 PRESSAVG: 42814500 -18.5346 18.7153 24.7294 18.7153 18.7893 30.7324 24.7294 30.7324 -3.40356 GPRESSAVG: 42814500 -18.6548 22.1203 25.2566 15.9204 18.1285 28.6807 24.9904 29.2399 -3.03313 TIMING: 42814500 CPU: 39950.8, 0.00973336/step Wall: 39950.8, 0.00973336/step, 19.4275 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42814500 1893.5140 10441.5467 6848.1246 92.9699 -81402.4678 567.4681 0.0000 0.0000 24356.6016 -37202.2430 309.5269 -61558.8446 -37019.2547 310.0271 -26.9412 -13.7803 351302.6856 -1.0496 -1.1865 WRITING COORDINATES TO DCD FILE AT STEP 42815000 WRITING COORDINATES TO RESTART FILE AT STEP 42815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42815000 494.32 162.777 28.8193 162.777 174.853 357.136 28.8193 357.136 262.581 GPRESSURE: 42815000 528.858 161.675 -84.3995 185.354 135.596 300.714 126.352 304.171 234.156 PRESSAVG: 42815000 41.7875 24.4297 17.1435 24.4297 -27.8369 21.1675 17.1435 21.1675 10.1218 GPRESSAVG: 42815000 44.8665 21.9804 16.5515 26.0075 -27.4024 23.7857 16.0671 22.8287 10.8819 TIMING: 42815000 CPU: 39955.7, 0.00974637/step Wall: 39955.7, 0.00974637/step, 19.4521 hours remaining, 3938.921875 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: 42815000 1919.0819 10394.0161 6838.1612 96.6165 -81431.7846 542.0150 0.0000 0.0000 24290.4744 -37351.4195 308.6865 -61641.8939 -37171.8827 308.4661 310.5845 299.5368 350372.8402 8.0241 9.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42815000 LDB: ============= START OF LOAD BALANCING ============== 39960.8 LDB: ============== END OF LOAD BALANCING =============== 39960.8 LDB: =============== DONE WITH MIGRATION ================ 39960.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39961.2 LDB: Largest compute 2464 load 0.044707 is 13.6% of average load 0.329315 LDB: Average compute 0.012483 is 3.8% of average load 0.329315 LDB: TIME 39961.2 LOAD: AVG 0.329315 MAX 0.359679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39961.2 LOAD: AVG 0.329315 MAX 0.359679 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39961.2 LOAD: AVG 0.329315 MAX 0.348008 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39961.2 LDB: =============== DONE WITH MIGRATION ================ 39961.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42815500 8.74912 -77.247 -321.155 -77.247 -156.773 -8.40272 -321.155 -8.40272 167.603 GPRESSURE: 42815500 67.2313 -185.945 -438.692 -181.298 -136.508 -38.1826 -460.639 -36.3671 146.965 PRESSAVG: 42815500 -7.42797 9.08604 35.7957 9.08604 -39.164 -18.4664 35.7957 -18.4664 -28.3837 GPRESSAVG: 42815500 -7.99682 9.47599 33.0769 7.3489 -40.092 -20.9263 35.9535 -18.9482 -28.3341 TIMING: 42815500 CPU: 39960.5, 0.00972482/step Wall: 39960.5, 0.00972482/step, 19.4078 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42815500 1876.4630 10591.2101 6831.9426 83.3522 -81626.0646 555.0211 0.0000 0.0000 24263.1658 -37424.9098 308.3395 -61688.0755 -37251.7936 308.3017 6.5263 25.8961 350309.8364 -24.9919 -25.4743 PRESSURE: 42816000 -75.9322 -291.524 -41.973 -291.524 282.986 -73.8647 -41.973 -73.8647 215.943 GPRESSURE: 42816000 -239.249 -197.47 5.1561 -132.505 512.558 -144.472 -205.958 24.2623 196.305 PRESSAVG: 42816000 -14.3617 -39.3835 -24.5007 -39.3835 49.568 4.27506 -24.5007 4.27506 21.6489 GPRESSAVG: 42816000 -15.4198 -38.0225 -25.7436 -39.1985 49.3292 5.23874 -26.8362 3.53223 22.0514 TIMING: 42816000 CPU: 39965.4, 0.00975155/step Wall: 39965.4, 0.00975155/step, 19.4598 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42816000 1874.1982 10407.5748 6865.2180 83.7098 -81583.6210 813.4281 0.0000 0.0000 24311.5964 -37227.8957 308.9549 -61539.4921 -37048.6330 308.9156 140.9989 156.5381 349928.8165 18.9517 18.6536 PRESSURE: 42816500 424.853 -45.4637 161.711 -45.4637 223.832 23.8122 161.711 23.8122 -532.17 GPRESSURE: 42816500 296.84 -45.1913 74.243 -63.3985 244.667 1.70187 176.312 13.9497 -428.16 PRESSAVG: 42816500 -39.1454 9.05812 23.8106 9.05812 50.0464 -25.8094 23.8106 -25.8094 24.3909 GPRESSAVG: 42816500 -38.7937 6.50577 22.9417 9.71302 48.8333 -24.1955 24.9061 -25.4699 24.0253 TIMING: 42816500 CPU: 39970.3, 0.00972329/step Wall: 39970.3, 0.00972329/step, 19.402 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42816500 1871.3925 10502.3951 6856.1794 90.9006 -81461.2503 557.7772 0.0000 0.0000 24394.0864 -37188.5190 310.0032 -61582.6054 -37015.7147 309.2108 38.8382 37.7826 349777.2016 11.7640 11.3550 LDB: ============= START OF LOAD BALANCING ============== 39976.3 LDB: ============== END OF LOAD BALANCING =============== 39976.3 LDB: =============== DONE WITH MIGRATION ================ 39976.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39976.7 LDB: Largest compute 2514 load 0.044255 is 13.5% of average load 0.327977 LDB: Average compute 0.012423 is 3.8% of average load 0.327977 LDB: TIME 39976.7 LOAD: AVG 0.327977 MAX 0.361792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39976.7 LOAD: AVG 0.327977 MAX 0.361792 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39976.7 LOAD: AVG 0.327977 MAX 0.34564 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39976.7 LDB: =============== DONE WITH MIGRATION ================ 39976.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42817000 172.313 56.9952 -208.87 56.9952 -89.9908 147.619 -208.87 147.619 170.522 GPRESSURE: 42817000 168.997 -22.5421 -165.989 154.514 10.3243 147.52 -191.657 97.6409 131.602 PRESSAVG: 42817000 71.1911 1.46386 20.2528 1.46386 -127.77 -27.9109 20.2528 -27.9109 -5.8034 GPRESSAVG: 42817000 70.2484 2.32067 19.3673 1.33994 -126.483 -27.1402 22.4271 -27.4607 -7.43659 TIMING: 42817000 CPU: 39975.1, 0.0096647/step Wall: 39975.1, 0.0096647/step, 19.2838 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42817000 1901.9640 10399.0316 6885.9886 92.2645 -81303.7364 578.0658 0.0000 0.0000 24351.3291 -37095.0928 309.4599 -61446.4218 -36923.7456 309.5320 84.2815 103.6411 351612.1883 -20.7940 -21.2236 PRESSURE: 42817500 467.036 42.4636 12.2683 42.4636 -399.809 304.475 12.2683 304.475 -487.135 GPRESSURE: 42817500 329.884 27.2643 -184.319 78.7861 -268.146 208.953 88.4299 144.349 -403.617 PRESSAVG: 42817500 -12.7108 -1.20874 25.0392 -1.20874 63.3384 8.55507 25.0392 8.55507 -7.21876 GPRESSAVG: 42817500 -13.5483 -1.81621 25.5257 -1.19573 64.0793 7.58725 25.1727 9.16707 -7.74153 TIMING: 42817500 CPU: 39979.9, 0.0097024/step Wall: 39979.9, 0.0097024/step, 19.3576 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42817500 1924.6275 10622.5239 6879.5152 92.7568 -81630.5016 763.6233 0.0000 0.0000 24290.1261 -37057.3289 308.6821 -61347.4550 -36885.7463 310.6043 -139.9694 -113.9596 351421.0420 14.4696 14.2632 PRESSURE: 42818000 -460.759 16.9621 -70.0847 16.9621 18.9366 -219.743 -70.0847 -219.743 415.173 GPRESSURE: 42818000 -379.379 -51.909 -52.135 -31.9596 -31.8375 -66.0744 14.1298 -202.472 410.378 PRESSAVG: 42818000 -30.654 9.58721 -3.54143 9.58721 37.3418 26.8041 -3.54143 26.8041 8.69006 GPRESSAVG: 42818000 -29.391 9.72785 -4.17221 10.2526 36.8211 27.3953 -4.40035 29.7266 9.90558 TIMING: 42818000 CPU: 39984.8, 0.00964348/step Wall: 39984.8, 0.00964348/step, 19.2388 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42818000 1929.5321 10387.6818 6891.6086 103.4819 -81641.9451 754.1919 0.0000 0.0000 24411.5501 -37163.8987 310.2252 -61575.4488 -36973.9272 309.9320 -8.8831 -0.2795 351172.3113 5.1260 5.7786 PRESSURE: 42818500 -95.1026 -99.5821 -126.799 -99.5821 -162.955 91.2033 -126.799 91.2033 -195.193 GPRESSURE: 42818500 -119.341 50.2875 -182.659 -188.332 -55.2637 159.898 -237.227 -185.953 -244.715 PRESSAVG: 42818500 71.9345 -27.1422 -1.01292 -27.1422 -1.8105 37.8104 -1.01292 37.8104 -18.446 GPRESSAVG: 42818500 71.5366 -30.0319 -1.57201 -26.8909 -3.34306 38.1905 -2.12104 37.0757 -17.4142 TIMING: 42818500 CPU: 39989.6, 0.00963351/step Wall: 39989.6, 0.00963351/step, 19.2175 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42818500 1941.3616 10463.7444 6881.3088 94.6148 -81582.3029 745.7344 0.0000 0.0000 24418.2405 -37037.2984 310.3102 -61455.5389 -36851.8475 310.8562 -151.0836 -139.7734 351302.0812 17.2260 16.9265 LDB: ============= START OF LOAD BALANCING ============== 39991.8 LDB: ============== END OF LOAD BALANCING =============== 39991.8 LDB: =============== DONE WITH MIGRATION ================ 39991.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39992.2 LDB: Largest compute 2464 load 0.046139 is 14.0% of average load 0.328707 LDB: Average compute 0.012413 is 3.8% of average load 0.328707 LDB: TIME 39992.2 LOAD: AVG 0.328707 MAX 0.350771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 39992.2 LOAD: AVG 0.328707 MAX 0.350771 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 39992.2 LOAD: AVG 0.328707 MAX 0.347831 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 39992.2 LDB: =============== DONE WITH MIGRATION ================ 39992.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42819000 -90.4418 298.36 -63.5345 298.36 -376.996 81.8275 -63.5345 81.8275 -232.423 GPRESSURE: 42819000 -55.9977 173.047 -103.382 213.315 -377.926 126.915 16.4945 32.8281 -221.79 PRESSAVG: 42819000 -5.21074 -21.4375 -29.9585 -21.4375 8.03338 40.6324 -29.9585 40.6324 7.97633 GPRESSAVG: 42819000 -5.59617 -20.0215 -30.8974 -20.366 8.47635 40.0098 -29.5333 40.9786 7.24189 TIMING: 42819000 CPU: 39994.5, 0.00975837/step Wall: 39994.5, 0.00975837/step, 19.4652 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42819000 1840.5410 10443.5954 6826.9017 102.8072 -81555.2612 686.0300 0.0000 0.0000 24378.6989 -37276.6869 309.8077 -61655.3859 -37098.3702 309.1003 -233.2869 -218.5713 350906.4758 3.5997 3.3740 PRESSURE: 42819500 -338.914 -124.705 243.472 -124.705 -482.317 -43.6496 243.472 -43.6496 -79.4029 GPRESSURE: 42819500 -249.923 -304.39 121.625 -65.2574 -418.942 -43.2486 -18.4272 -93.2166 -160.245 PRESSAVG: 42819500 61.7064 39.2928 10.0583 39.2928 21.383 15.6515 10.0583 15.6515 -19.1479 GPRESSAVG: 42819500 60.8914 39.3834 12.3505 38.7583 20.1813 14.3591 10.4108 15.0503 -18.1152 TIMING: 42819500 CPU: 39999.3, 0.00969327/step Wall: 39999.3, 0.00969327/step, 19.334 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42819500 1849.6518 10518.9114 6830.0423 92.3645 -81228.2834 540.2001 0.0000 0.0000 24555.4781 -36841.6353 312.0542 -61397.1133 -36655.2401 310.0480 -300.2115 -276.3699 351208.5513 21.3138 20.9858 WRITING COORDINATES TO DCD FILE AT STEP 42820000 WRITING COORDINATES TO RESTART FILE AT STEP 42820000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42820000 -349.194 -114.805 149.811 -114.805 371.403 -253.202 149.811 -253.202 64.7956 GPRESSURE: 42820000 -171.926 -32.7977 246.141 -128.185 83.5521 -289.196 242.699 -455.495 176.425 PRESSAVG: 42820000 6.77067 -23.4028 56.7199 -23.4028 -26.0868 29.0019 56.7199 29.0019 33.1161 GPRESSAVG: 42820000 7.58455 -20.091 56.82 -24.0662 -27.3527 30.285 57.173 30.2956 33.8965 TIMING: 42820000 CPU: 40004.2, 0.00972985/step Wall: 40004.2, 0.00972985/step, 19.4056 hours remaining, 3938.921875 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: 42820000 1927.3043 10518.4910 6910.9441 92.6120 -81353.1694 787.0402 0.0000 0.0000 24248.8645 -36867.9134 308.1577 -61116.7779 -36692.4760 310.6380 29.0015 29.3503 351881.9950 4.6000 4.7095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42820000 WRITING VELOCITIES TO RESTART FILE AT STEP 42820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 40007.4 LDB: ============== END OF LOAD BALANCING =============== 40007.4 LDB: =============== DONE WITH MIGRATION ================ 40007.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40007.8 LDB: Largest compute 2514 load 0.044703 is 13.6% of average load 0.329303 LDB: Average compute 0.012469 is 3.8% of average load 0.329303 LDB: TIME 40007.8 LOAD: AVG 0.329303 MAX 0.363223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40007.8 LOAD: AVG 0.329303 MAX 0.363223 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40007.8 LOAD: AVG 0.329303 MAX 0.348649 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40007.8 LDB: =============== DONE WITH MIGRATION ================ 40007.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42820500 -769.126 -137.767 -416.805 -137.767 -350.063 -253.581 -416.805 -253.581 -457.687 GPRESSURE: 42820500 -618.916 -363.952 -372.357 -129.347 -465.585 -329.474 -122.161 -193.029 -411.878 PRESSAVG: 42820500 -39.6737 5.35987 55.5235 5.35987 48.3094 16.2568 55.5235 16.2568 17.5043 GPRESSAVG: 42820500 -39.5542 6.02364 56.4244 6.81103 48.2727 15.988 52.9336 17.0903 16.5551 TIMING: 42820500 CPU: 40009.1, 0.00984425/step Wall: 40009.1, 0.00984425/step, 19.6324 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42820500 1860.5555 10487.5696 6859.3803 88.1902 -81390.7206 491.5913 0.0000 0.0000 24467.6102 -37135.8235 310.9376 -61603.4336 -36948.3274 310.0354 -525.6256 -498.7930 350059.5936 8.7133 8.4246 PRESSURE: 42821000 394.341 -73.1708 -49.8672 -73.1708 280.004 195.522 -49.8672 195.522 385.953 GPRESSURE: 42821000 350.876 -38.9118 -110.47 129.176 291.314 87.0712 -111.919 250.184 425.347 PRESSAVG: 42821000 30.3781 -73.934 41.2612 -73.934 19.8953 26.7589 41.2612 26.7589 -16.3588 GPRESSAVG: 42821000 30.5539 -73.8416 41.1675 -73.4717 19.3769 25.5439 43.6124 27.3718 -17.0166 TIMING: 42821000 CPU: 40013.9, 0.00970234/step Wall: 40013.9, 0.00970234/step, 19.3481 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42821000 1897.4599 10558.1718 6905.8515 89.4347 -81806.0378 778.1339 0.0000 0.0000 24377.3527 -37199.6333 309.7906 -61576.9860 -37018.1834 310.1135 353.4327 355.8458 348461.8824 11.3049 10.9714 PRESSURE: 42821500 282.224 -80.0884 211.688 -80.0884 -738.908 227.619 211.688 227.619 -145.006 GPRESSURE: 42821500 154.189 -108.543 135.537 -85.9129 -448.63 185.078 110.099 -4.36467 -181.363 PRESSAVG: 42821500 -72.7193 12.1849 -26.3334 12.1849 26.88 0.747044 -26.3334 0.747044 -1.78161 GPRESSAVG: 42821500 -72.4228 11.0344 -26.0199 11.6054 29.6689 -0.893347 -25.701 0.142178 -1.18471 TIMING: 42821500 CPU: 40018.8, 0.00967103/step Wall: 40018.8, 0.00967103/step, 19.2843 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42821500 1901.6568 10403.7841 6885.1235 90.0917 -81710.9672 728.6140 0.0000 0.0000 24325.6841 -37376.0130 309.1340 -61701.6972 -37197.4324 309.5949 -200.5631 -158.6013 351405.3908 -15.8737 -14.6462 LDB: ============= START OF LOAD BALANCING ============== 40022.9 LDB: ============== END OF LOAD BALANCING =============== 40022.9 LDB: =============== DONE WITH MIGRATION ================ 40022.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40023.3 LDB: Largest compute 2514 load 0.043937 is 13.3% of average load 0.329967 LDB: Average compute 0.012495 is 3.8% of average load 0.329967 LDB: TIME 40023.3 LOAD: AVG 0.329967 MAX 0.362845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40023.3 LOAD: AVG 0.329967 MAX 0.362845 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40023.3 LOAD: AVG 0.329967 MAX 0.348826 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40023.3 LDB: =============== DONE WITH MIGRATION ================ 40023.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42822000 -57.8395 -54.3205 -34.9594 -54.3205 92.9796 94.001 -34.9594 94.001 136.907 GPRESSURE: 42822000 -20.4588 -65.3574 121.418 102.044 117.849 144.741 86.0831 170.547 79.5479 PRESSAVG: 42822000 -24.289 29.5328 7.20706 29.5328 21.1214 14.2216 7.20706 14.2216 -4.35808 GPRESSAVG: 42822000 -22.4048 29.1629 6.06586 30.2133 21.5446 13.8049 7.17791 13.8614 -4.46262 TIMING: 42822000 CPU: 40023.6, 0.00964768/step Wall: 40023.6, 0.00964768/step, 19.2364 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42822000 1926.5853 10482.4263 6849.7035 94.1552 -81451.9792 579.6740 0.0000 0.0000 24208.3374 -37311.0976 307.6427 -61519.4350 -37133.2805 308.7267 57.3490 58.9794 350330.7679 -2.5086 -1.7743 PRESSURE: 42822500 -445.142 172.119 -28.8098 172.119 -244.815 -1.81939 -28.8098 -1.81939 -219.768 GPRESSURE: 42822500 -421.821 -44.2061 -1.14186 241.725 -183.308 32.4131 -59.954 -16.2364 -254.539 PRESSAVG: 42822500 18.7966 24.7103 -2.46673 24.7103 -38.0398 84.9037 -2.46673 84.9037 -7.41941 GPRESSAVG: 42822500 18.9695 24.2412 -1.77361 22.7179 -38.7655 84.8161 -0.898612 85.9769 -6.59401 TIMING: 42822500 CPU: 40028.5, 0.00972886/step Wall: 40028.5, 0.00972886/step, 19.3969 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42822500 1886.5109 10395.1311 6883.6860 93.3343 -81420.6252 521.5122 0.0000 0.0000 24441.2562 -37199.1945 310.6027 -61640.4506 -37018.7237 309.6718 -303.2413 -286.5559 349707.6523 -8.8875 -8.7967 PRESSURE: 42823000 8.3212 140.495 -49.9858 140.495 55.6272 -250.708 -49.9858 -250.708 -283.141 GPRESSURE: 42823000 48.5105 33.1399 -23.1908 176.503 -81.1271 -230.479 -37.1916 -185.75 -198.586 PRESSAVG: 42823000 7.62228 -38.8289 -33.1744 -38.8289 -40.7622 -22.7484 -33.1744 -22.7484 29.0386 GPRESSAVG: 42823000 8.19025 -37.6395 -34.0195 -38.6702 -40.1611 -22.411 -34.9873 -20.9492 27.7274 TIMING: 42823000 CPU: 40033.4, 0.00980751/step Wall: 40033.4, 0.00980751/step, 19.5524 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42823000 1898.3410 10444.2543 6863.0852 83.6118 -81369.0328 589.9487 0.0000 0.0000 24290.1151 -37199.6768 308.6819 -61489.7919 -37033.2538 309.6780 -73.0643 -77.0674 350813.8333 -1.3671 -1.4145 LDB: ============= START OF LOAD BALANCING ============== 40038.5 LDB: ============== END OF LOAD BALANCING =============== 40038.5 LDB: =============== DONE WITH MIGRATION ================ 40038.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40038.9 LDB: Largest compute 2463 load 0.042864 is 13.0% of average load 0.329605 LDB: Average compute 0.012462 is 3.8% of average load 0.329605 LDB: TIME 40038.9 LOAD: AVG 0.329605 MAX 0.358554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40038.9 LOAD: AVG 0.329605 MAX 0.358554 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40038.9 LOAD: AVG 0.329605 MAX 0.348011 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40038.9 LDB: =============== DONE WITH MIGRATION ================ 40038.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42823500 360.294 -331.666 216.175 -331.666 215.657 -86.7867 216.175 -86.7867 252.167 GPRESSURE: 42823500 405.865 -283.616 313.034 -292.392 118.726 -60.8467 297.75 26.5775 330.086 PRESSAVG: 42823500 9.0305 -35.1014 8.00041 -35.1014 34.0665 -6.05383 8.00041 -6.05383 -22.3919 GPRESSAVG: 42823500 8.50822 -35.2351 6.38746 -37.381 32.195 -6.5602 7.01584 -7.90453 -20.5502 TIMING: 42823500 CPU: 40038.2, 0.00969964/step Wall: 40038.2, 0.00969964/step, 19.336 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42823500 1904.8106 10480.8816 6890.6930 90.0037 -81577.7649 647.7995 0.0000 0.0000 24327.7905 -37235.7860 309.1607 -61563.5765 -37069.8989 309.7590 276.0395 284.8924 350450.1985 6.9017 6.7177 PRESSURE: 42824000 380.456 41.8248 -260.466 41.8248 373.413 71.6391 -260.466 71.6391 -167.987 GPRESSURE: 42824000 344.798 -36.3826 -262.777 70.1879 383.933 103.94 -126.639 82.9801 -120.743 PRESSAVG: 42824000 22.3051 -7.49021 -27.5984 -7.49021 -5.49311 1.35514 -27.5984 1.35514 9.61103 GPRESSAVG: 42824000 21.3005 -6.92109 -26.9713 -6.78802 -6.14487 2.19833 -26.9242 1.10383 9.51513 TIMING: 42824000 CPU: 40043, 0.00961546/step Wall: 40043, 0.00961546/step, 19.1668 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42824000 1955.4644 10531.2039 6827.2795 86.1839 -81702.0342 730.4317 0.0000 0.0000 24327.9437 -37243.5271 309.1627 -61571.4708 -37073.5191 308.6467 195.2941 202.6627 351056.7161 8.8077 8.2236 PRESSURE: 42824500 -291.888 -50.1202 -457.391 -50.1202 -649.41 -11.7083 -457.391 -11.7083 -242.926 GPRESSURE: 42824500 -258.618 37.6769 -331.174 101.616 -493.248 18.0409 -447.606 -129.955 -414.08 PRESSAVG: 42824500 -44.5593 -37.1321 -61.2928 -37.1321 -6.51007 68 -61.2928 68 -1.33145 GPRESSAVG: 42824500 -43.9663 -36.7276 -61.9971 -39.8504 -5.81963 66.8249 -63.4289 67.0467 -1.97076 TIMING: 42824500 CPU: 40047.8, 0.00961658/step Wall: 40047.8, 0.00961658/step, 19.1677 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42824500 1916.5091 10257.5128 6909.1704 88.2457 -81636.9127 645.6382 0.0000 0.0000 24547.8208 -37272.0156 311.9569 -61819.8365 -37081.1828 308.2999 -394.7412 -388.6487 350675.9404 -17.4670 -17.2522 LDB: ============= START OF LOAD BALANCING ============== 40053.9 LDB: ============== END OF LOAD BALANCING =============== 40053.9 LDB: =============== DONE WITH MIGRATION ================ 40053.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40054.2 LDB: Largest compute 2514 load 0.043794 is 13.3% of average load 0.330169 LDB: Average compute 0.012457 is 3.8% of average load 0.330169 LDB: TIME 40054.2 LOAD: AVG 0.330169 MAX 0.356061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40054.2 LOAD: AVG 0.330169 MAX 0.356061 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40054.3 LOAD: AVG 0.330169 MAX 0.349621 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40054.3 LDB: =============== DONE WITH MIGRATION ================ 40054.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42825000 WRITING COORDINATES TO RESTART FILE AT STEP 42825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42825000 240.513 -26.9537 -517.774 -26.9537 -110.77 127.212 -517.774 127.212 190.114 GPRESSURE: 42825000 191.875 19.1291 -462.784 35.1144 -31.5783 138.034 -449.112 -3.8123 256.578 PRESSAVG: 42825000 -43.9809 -70.455 -25.4607 -70.455 4.69066 22.7564 -25.4607 22.7564 -14.8102 GPRESSAVG: 42825000 -43.619 -70.7894 -23.9215 -69.4348 3.98809 22.0276 -24.4711 23.8059 -15.2275 TIMING: 42825000 CPU: 40052.7, 0.0096331/step Wall: 40052.7, 0.0096331/step, 19.1993 hours remaining, 3938.921875 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: 42825000 1906.9240 10451.2208 6882.0831 101.2909 -81818.6763 806.3846 0.0000 0.0000 24337.5017 -37333.2713 309.2841 -61670.7729 -37157.4040 308.9968 106.6188 138.9581 350606.5157 -18.0335 -18.2861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42825000 PRESSURE: 42825500 -239.856 412.254 198.006 412.254 -375.999 -212.567 198.006 -212.567 -284.851 GPRESSURE: 42825500 -233.232 311.662 351.565 246.886 -339.004 -190.212 132.312 -34.9759 -299.967 PRESSAVG: 42825500 -15.3815 -92.3911 -17.5329 -92.3911 13.2446 -19.8591 -17.5329 -19.8591 -6.88617 GPRESSAVG: 42825500 -14.1606 -95.3024 -17.713 -92.8848 14.8932 -19.4921 -18.2163 -18.5921 -7.36776 TIMING: 42825500 CPU: 40057.4, 0.00955788/step Wall: 40057.4, 0.00955787/step, 19.048 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42825500 1901.6666 10453.0599 6857.9667 87.4660 -81399.7971 518.1744 0.0000 0.0000 24499.6053 -37081.8581 311.3442 -61581.4635 -36901.3261 309.9522 -300.2353 -290.7341 349897.5727 -3.0077 -2.2117 PRESSURE: 42826000 -70.8049 -115.919 9.45997 -115.919 12.0765 143.386 9.45997 143.386 272.579 GPRESSURE: 42826000 133.382 -176.609 -57.9563 -244.614 -56.6479 164.383 -14.3063 19.2297 226.712 PRESSAVG: 42826000 -9.75586 -24.2679 16.4895 -24.2679 37.39 -31.0383 16.4895 -31.0383 26.9848 GPRESSAVG: 42826000 -8.26276 -21.1844 17.6609 -23.4025 36.4658 -30.6591 14.7679 -30.824 27.8013 TIMING: 42826000 CPU: 40062.2, 0.00959282/step Wall: 40062.2, 0.00959282/step, 19.1164 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42826000 1887.0259 10536.6798 6867.0683 100.5040 -81392.2992 627.0966 0.0000 0.0000 24357.0725 -37016.8520 309.5328 -61373.9245 -36840.1350 310.9665 71.2837 101.1488 350496.1047 18.2063 18.6681 PRESSURE: 42826500 -119.119 52.7057 -309.515 52.7057 864.622 -53.912 -309.515 -53.912 202.782 GPRESSURE: 42826500 29.6376 62.1402 -297.209 69.0702 814.243 -107.748 -377.165 93.5718 218.591 PRESSAVG: 42826500 -12.1946 -51.1427 8.81254 -51.1427 28.563 3.81044 8.81254 3.81044 -6.57369 GPRESSAVG: 42826500 -12.1014 -48.6173 8.75999 -51.8228 28.1688 3.36226 6.99573 1.601 -8.34494 TIMING: 42826500 CPU: 40067, 0.00953621/step Wall: 40067, 0.00953621/step, 19.0022 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42826500 1913.5165 10420.4543 6827.8272 91.5437 -81537.9878 690.7887 0.0000 0.0000 24517.8934 -37075.9640 311.5766 -61593.8574 -36895.5221 310.7074 316.0951 354.1571 350520.6035 3.2649 2.5742 LDB: ============= START OF LOAD BALANCING ============== 40069.2 LDB: ============== END OF LOAD BALANCING =============== 40069.2 LDB: =============== DONE WITH MIGRATION ================ 40069.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40069.6 LDB: Largest compute 78 load 0.044704 is 13.5% of average load 0.330340 LDB: Average compute 0.012468 is 3.8% of average load 0.330340 LDB: TIME 40069.6 LOAD: AVG 0.33034 MAX 0.349935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40069.6 LOAD: AVG 0.33034 MAX 0.349935 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40069.6 LOAD: AVG 0.33034 MAX 0.349935 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40069.6 LDB: =============== DONE WITH MIGRATION ================ 40069.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42827000 -35.275 -349.406 183.326 -349.406 -243.011 -161.596 183.326 -161.596 183.11 GPRESSURE: 42827000 119.913 -347.748 66.5857 -233.172 -168.97 -43.0091 293.667 -225.661 24.2394 PRESSAVG: 42827000 -16.6663 -61.9289 -44.134 -61.9289 17.754 14.786 -44.134 14.786 -3.40166 GPRESSAVG: 42827000 -17.8976 -62.1028 -43.4923 -61.3068 17.4609 15.9264 -42.7875 14.9724 -2.40512 TIMING: 42827000 CPU: 40071.8, 0.00963854/step Wall: 40071.8, 0.00963854/step, 19.2048 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42827000 1873.7989 10511.9345 6853.0127 83.2425 -81192.8976 626.1993 0.0000 0.0000 24346.9198 -36897.7899 309.4038 -61244.7097 -36719.4620 310.3860 -31.7253 -8.2723 351309.0473 -0.7713 -0.9473 PRESSURE: 42827500 66.7873 -163.67 160.756 -163.67 -173.603 -373.003 160.756 -373.003 364.169 GPRESSURE: 42827500 97.4266 -107.039 208.443 14.0494 -67.0017 -419.439 142.159 -237.161 328.32 PRESSAVG: 42827500 -47.766 -23.7514 -44.5714 -23.7514 25.5812 -5.40664 -44.5714 -5.40664 -9.35489 GPRESSAVG: 42827500 -48.0193 -22.4815 -44.7464 -23.7401 25.5476 -4.07116 -44.526 -5.52479 -9.38413 TIMING: 42827500 CPU: 40076.6, 0.00961567/step Wall: 40076.6, 0.00961567/step, 19.1579 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42827500 1884.3793 10400.6389 6866.2350 101.3815 -81438.4874 805.3268 0.0000 0.0000 24319.2981 -37061.2278 309.0528 -61380.5259 -36872.8232 310.1524 85.7844 119.5818 352097.3371 -10.5132 -10.6186 PRESSURE: 42828000 629.236 -46.5748 191.65 -46.5748 287.879 160.225 191.65 160.225 213.264 GPRESSURE: 42828000 674.231 61.6852 225.064 -43.0614 318.15 73.788 234.434 104.288 183.338 PRESSAVG: 42828000 -50.3829 -87.6746 -52.5804 -87.6746 29.2938 -18.7706 -52.5804 -18.7706 3.49436 GPRESSAVG: 42828000 -50.788 -87.1375 -52.3605 -87.3791 30.1641 -19.6184 -51.6836 -18.4047 3.2779 TIMING: 42828000 CPU: 40081.4, 0.00960115/step Wall: 40081.4, 0.00960115/step, 19.1276 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42828000 1898.8541 10342.8161 6904.5030 95.4780 -81418.7761 841.7675 0.0000 0.0000 24358.0879 -36977.2695 309.5458 -61335.3574 -36795.4968 309.6485 376.7929 391.9062 350677.4391 -5.8649 -5.7820 LDB: ============= START OF LOAD BALANCING ============== 40084.6 LDB: ============== END OF LOAD BALANCING =============== 40084.6 LDB: =============== DONE WITH MIGRATION ================ 40084.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40085 LDB: Largest compute 2465 load 0.043243 is 13.1% of average load 0.331123 LDB: Average compute 0.012445 is 3.8% of average load 0.331123 LDB: TIME 40085 LOAD: AVG 0.331123 MAX 0.35716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40085 LOAD: AVG 0.331123 MAX 0.35716 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40085 LOAD: AVG 0.331123 MAX 0.350479 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40085 LDB: =============== DONE WITH MIGRATION ================ 40085 Info: useSync: 1 useProxySync: 0 PRESSURE: 42828500 -35.8004 -49.6064 -214.651 -49.6064 482.609 357.787 -214.651 357.787 54.98 GPRESSURE: 42828500 70.7613 25.6018 -197.068 74.6174 418.883 277.318 -75.7635 264.825 138.282 PRESSAVG: 42828500 39.672 -17.7311 27.6517 -17.7311 -52.2253 -28.6008 27.6517 -28.6008 -12.1877 GPRESSAVG: 42828500 39.8879 -19.7981 28.483 -17.0802 -50.8923 -28.6361 26.653 -28.3256 -12.5177 TIMING: 42828500 CPU: 40086.3, 0.00965307/step Wall: 40086.3, 0.00965307/step, 19.2297 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42828500 1881.2906 10369.0592 6828.5824 86.8119 -81568.2402 783.7298 0.0000 0.0000 24290.7357 -37328.0305 308.6898 -61618.7662 -37146.3291 309.7084 167.2629 209.3086 351624.0304 -8.2470 -7.8407 PRESSURE: 42829000 370.661 -14.1742 57.6035 -14.1742 70.0092 -79.0262 57.6035 -79.0262 183.208 GPRESSURE: 42829000 484.191 188.643 -3.16112 -42.3252 -65.2294 -128.955 70.0406 148.75 238.738 PRESSAVG: 42829000 -6.46998 13.2107 -24.3897 13.2107 19.8674 45.406 -24.3897 45.406 -10.3933 GPRESSAVG: 42829000 -6.91871 11.2369 -23.2994 10.7546 18.8164 47.441 -24.5323 44.3076 -10.9208 TIMING: 42829000 CPU: 40091.1, 0.00962776/step Wall: 40091.1, 0.00962776/step, 19.178 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42829000 1926.3181 10496.0032 6892.7787 104.4646 -81539.7143 776.1537 0.0000 0.0000 24316.7000 -37027.2960 309.0198 -61343.9960 -36850.5165 309.3650 207.9593 219.2330 349279.4392 1.0014 0.3257 PRESSURE: 42829500 -591.827 62.8837 250.78 62.8837 -601.55 -136.454 250.78 -136.454 -5.49576 GPRESSURE: 42829500 -567.135 50.7498 119.393 240.595 -535.208 -220.343 346.571 -139.571 -16.6117 PRESSAVG: 42829500 -15.2657 31.308 -25.1751 31.308 10.9453 23.199 -25.1751 23.199 16.3654 GPRESSAVG: 42829500 -16.8039 32.9256 -24.5371 33.1516 9.4449 23.5472 -25.9222 22.0923 16.6983 TIMING: 42829500 CPU: 40095.9, 0.0096557/step Wall: 40095.9, 0.0096557/step, 19.2323 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42829500 1950.0146 10338.5776 6855.3100 93.2190 -81096.8700 445.8437 0.0000 0.0000 24343.3286 -37070.5764 309.3582 -61413.9050 -36893.1724 310.2436 -399.6241 -372.9851 350364.0282 4.0150 3.1131 LDB: ============= START OF LOAD BALANCING ============== 40100 LDB: ============== END OF LOAD BALANCING =============== 40100 LDB: =============== DONE WITH MIGRATION ================ 40100 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40100.4 LDB: Largest compute 2463 load 0.046169 is 14.0% of average load 0.329392 LDB: Average compute 0.012448 is 3.8% of average load 0.329392 LDB: TIME 40100.4 LOAD: AVG 0.329392 MAX 0.355143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40100.4 LOAD: AVG 0.329392 MAX 0.355143 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40100.4 LOAD: AVG 0.329392 MAX 0.348928 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40100.4 LDB: =============== DONE WITH MIGRATION ================ 40100.4 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 104.196 268.183 -56.893 268.183 -826.825 -111.686 -56.893 -111.686 -370.022 GPRESSURE: 42830000 239.663 350.198 -56.1289 344.903 -897.941 -42.8073 -75.0961 -40.1299 -339.64 PRESSAVG: 42830000 6.50257 -5.73951 7.7352 -5.73951 -54.1612 -7.9709 7.7352 -7.9709 30.4337 GPRESSAVG: 42830000 5.98743 -5.43254 8.68968 -3.6498 -53.0433 -8.14814 6.11581 -7.80795 31.6464 TIMING: 42830000 CPU: 40100.7, 0.00966234/step Wall: 40100.7, 0.00966234/step, 19.2442 hours remaining, 3938.921875 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: 42830000 1881.5012 10440.4035 6841.9364 98.0991 -81547.9007 625.9669 0.0000 0.0000 24500.0487 -37159.9449 311.3498 -61659.9936 -36981.7198 309.8867 -364.2170 -332.6393 349993.5571 -5.7416 -5.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42830000 PRESSURE: 42830500 532.928 -266.147 264.578 -266.147 -100.584 247.865 264.578 247.865 -151.783 GPRESSURE: 42830500 511.945 -340.303 106.801 -465.783 -185.416 320.379 250.373 262.37 10.2474 PRESSAVG: 42830500 48.4642 -33.9063 11.4513 -33.9063 -65.1175 41.3645 11.4513 41.3645 30.3302 GPRESSAVG: 42830500 48.7672 -33.7549 10.9886 -33.8679 -65.2403 40.6216 12.6792 41.3611 31.3603 TIMING: 42830500 CPU: 40105.5, 0.00956946/step Wall: 40105.5, 0.00956946/step, 19.0578 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42830500 1893.2869 10411.4970 6889.7438 88.9517 -81461.6275 709.5085 0.0000 0.0000 24219.4819 -37249.1576 307.7843 -61468.6395 -37069.0026 310.2394 93.5204 112.2586 350186.7077 4.5590 4.9624 PRESSURE: 42831000 122.457 167.556 -138.579 167.556 106.514 -23.0154 -138.579 -23.0154 214.309 GPRESSURE: 42831000 235.105 92.618 -75.0166 115.902 156.314 -69.0746 -112.471 -71.8088 112.025 PRESSAVG: 42831000 -6.34453 -56.9693 11.0976 -56.9693 54.7608 26.4967 11.0976 26.4967 18.2684 GPRESSAVG: 42831000 -7.48185 -57.0888 12.5794 -57.0205 53.5879 25.8938 9.73893 27.2637 20.1797 TIMING: 42831000 CPU: 40110.4, 0.00969776/step Wall: 40110.4, 0.00969776/step, 19.312 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42831000 1925.3014 10474.2496 6887.2338 87.0575 -81802.1246 885.7489 0.0000 0.0000 24217.2680 -37325.2654 307.7562 -61542.5334 -37152.6560 308.5741 147.7599 167.8146 351404.3878 22.2282 22.0953 LDB: ============= START OF LOAD BALANCING ============== 40115.4 LDB: ============== END OF LOAD BALANCING =============== 40115.4 LDB: =============== DONE WITH MIGRATION ================ 40115.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40115.8 LDB: Largest compute 91 load 0.043069 is 13.0% of average load 0.330562 LDB: Average compute 0.012434 is 3.8% of average load 0.330562 LDB: TIME 40115.8 LOAD: AVG 0.330562 MAX 0.354484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40115.8 LOAD: AVG 0.330562 MAX 0.354484 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40115.8 LOAD: AVG 0.330562 MAX 0.349907 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40115.8 LDB: =============== DONE WITH MIGRATION ================ 40115.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42831500 -90.088 -8.55098 -284.383 -8.55098 -218.709 -34.374 -284.383 -34.374 402.952 GPRESSURE: 42831500 -80.0148 196.495 -208.334 102.792 -119.419 -134.412 -206.139 -75.2024 376.572 PRESSAVG: 42831500 -55.294 -44.2774 -15.2128 -44.2774 13.652 -22.2076 -15.2128 -22.2076 4.76212 GPRESSAVG: 42831500 -53.9204 -43.0118 -14.7566 -44.1255 13.0058 -22.5584 -15.9857 -25.862 4.68686 TIMING: 42831500 CPU: 40115.2, 0.00968934/step Wall: 40115.2, 0.00968934/step, 19.2939 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42831500 1871.0052 10412.8653 6832.0743 91.9698 -81347.0282 645.1244 0.0000 0.0000 24409.9751 -37084.0142 310.2051 -61493.9892 -36909.9735 309.4994 31.3852 59.0463 350476.1165 -12.2933 -12.0759 PRESSURE: 42832000 602.23 -127.62 -168.211 -127.62 233.202 -622.233 -168.211 -622.233 103.275 GPRESSURE: 42832000 696.542 -35.1183 -197.862 -168.081 242.365 -652.102 -72.532 -346.009 73.3839 PRESSAVG: 42832000 5.69052 -48.9873 -14.7583 -48.9873 -8.89602 -16.4626 -14.7583 -16.4626 -2.02675 GPRESSAVG: 42832000 6.56158 -49.5919 -14.1222 -48.8213 -8.5342 -17.5475 -13.2815 -15.842 -1.63848 TIMING: 42832000 CPU: 40120, 0.00967445/step Wall: 40120, 0.00967445/step, 19.2629 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42832000 1884.9455 10498.7961 6812.4422 84.3705 -81417.5650 699.5639 0.0000 0.0000 24406.5602 -37030.8866 310.1617 -61437.4468 -36852.4719 310.2282 312.9023 337.4300 350678.2419 -1.7441 -1.2037 PRESSURE: 42832500 -280.541 4.90505 -421.206 4.90505 -50.7459 290.464 -421.206 290.464 -225.152 GPRESSURE: 42832500 -302.815 101.803 -298.272 -188.917 -20.714 337.096 -546.384 286.498 -238.974 PRESSAVG: 42832500 48.4627 2.66101 -2.11217 2.66101 -0.766116 -25.0928 -2.11217 -25.0928 -29.0201 GPRESSAVG: 42832500 48.5695 2.82891 -1.20955 3.58173 -1.61402 -23.4565 0.242846 -26.1769 -28.5952 TIMING: 42832500 CPU: 40124.9, 0.00961819/step Wall: 40124.9, 0.00961819/step, 19.1495 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42832500 1924.6810 10503.0802 6871.6001 87.0704 -81314.3179 653.5799 0.0000 0.0000 24483.3372 -36790.9692 311.1374 -61274.3064 -36603.8404 310.2630 -185.4796 -187.5011 351043.0272 6.2255 6.1201 LDB: ============= START OF LOAD BALANCING ============== 40130.9 LDB: ============== END OF LOAD BALANCING =============== 40130.9 LDB: =============== DONE WITH MIGRATION ================ 40130.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40131.3 LDB: Largest compute 2465 load 0.041665 is 12.6% of average load 0.331160 LDB: Average compute 0.012477 is 3.8% of average load 0.331160 LDB: TIME 40131.3 LOAD: AVG 0.33116 MAX 0.354625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40131.3 LOAD: AVG 0.33116 MAX 0.354625 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40131.3 LOAD: AVG 0.33116 MAX 0.350486 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40131.3 LDB: =============== DONE WITH MIGRATION ================ 40131.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42833000 -889.113 -321.657 155.211 -321.657 -545.091 -431.806 155.211 -431.806 254.465 GPRESSURE: 42833000 -675.192 -216.385 142.564 -166.856 -547.014 -320.376 198.301 -330.845 110.893 PRESSAVG: 42833000 -40.6603 -0.466632 -16.8131 -0.466632 16.814 -39.7572 -16.8131 -39.7572 -7.0656 GPRESSAVG: 42833000 -39.3911 -1.75861 -17.1301 -1.97065 18.7146 -39.3454 -15.7449 -38.6209 -6.27506 TIMING: 42833000 CPU: 40129.7, 0.00959952/step Wall: 40129.7, 0.00959952/step, 19.111 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42833000 1935.9706 10570.1986 6931.5447 88.5419 -81039.5577 348.7351 0.0000 0.0000 24294.6568 -36869.9100 308.7397 -61164.5668 -36692.6214 311.0689 -393.2464 -370.4376 350763.2428 -10.3040 -8.9839 PRESSURE: 42833500 361.373 -63.0642 -59.1443 -63.0642 296.119 -733.781 -59.1443 -733.781 -219.694 GPRESSURE: 42833500 309.073 -182.152 -103.437 -82.3348 327.19 -650.941 45.0093 -360.5 -87.9756 PRESSAVG: 42833500 16.6211 -27.4146 -66.7654 -27.4146 -11.5849 -13.5016 -66.7654 -13.5016 5.3081 GPRESSAVG: 42833500 15.2362 -27.9796 -66.754 -30.121 -11.0958 -13.9388 -67.1589 -12.5371 5.12661 TIMING: 42833500 CPU: 40134.5, 0.00970723/step Wall: 40134.5, 0.00970723/step, 19.3241 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42833500 1899.9521 10326.6511 6958.8146 93.2277 -81512.8610 782.6084 0.0000 0.0000 24214.8871 -37236.7200 307.7259 -61451.6071 -37061.1735 310.1603 145.9326 182.7625 351151.1593 3.4481 3.0890 PRESSURE: 42834000 -556.267 -18.7192 80.9519 -18.7192 159.561 351.706 80.9519 351.706 -42.2335 GPRESSURE: 42834000 -387.917 -9.22183 -9.80665 -156.201 37.5708 392.263 -0.0837621 433.383 -33.7226 PRESSAVG: 42834000 40.5109 -35.8475 28.6837 -35.8475 -32.9814 -41.6803 28.6837 -41.6803 17.2039 GPRESSAVG: 42834000 41.1958 -36.7426 28.7413 -34.7684 -32.9586 -40.4323 32.2915 -43.7224 16.5927 TIMING: 42834000 CPU: 40139.3, 0.00968562/step Wall: 40139.3, 0.00968562/step, 19.2798 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42834000 1972.5138 10414.3727 6842.1395 103.1475 -81560.3676 694.3702 0.0000 0.0000 24360.7856 -37173.0384 309.5800 -61533.8239 -36987.2579 309.8375 -146.3132 -128.0230 352113.4703 8.2445 8.2767 PRESSURE: 42834500 -60.9052 -60.818 240.191 -60.818 -418.146 -203.506 240.191 -203.506 -69.6657 GPRESSURE: 42834500 -178.111 87.0129 237.9 64.7688 -178.388 -120.069 105.198 -406.243 -107.948 PRESSAVG: 42834500 -29.8719 41.0704 65.6657 41.0704 -10.7198 33.6024 65.6657 33.6024 11.4465 GPRESSAVG: 42834500 -28.598 40.5486 64.6871 38.6442 -11.0899 32.4446 66.0821 36.2727 11.43 TIMING: 42834500 CPU: 40144.2, 0.00970806/step Wall: 40144.2, 0.00970806/step, 19.3231 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42834500 1879.6962 10533.8812 6859.0729 94.3967 -81635.0349 627.4928 0.0000 0.0000 24428.6251 -37211.8700 310.4421 -61640.4950 -37033.1856 309.3356 -182.9057 -154.8157 351259.3015 -9.7151 -9.4193 LDB: ============= START OF LOAD BALANCING ============== 40146.4 LDB: ============== END OF LOAD BALANCING =============== 40146.4 LDB: =============== DONE WITH MIGRATION ================ 40146.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40146.8 LDB: Largest compute 77 load 0.044196 is 13.4% of average load 0.330861 LDB: Average compute 0.012471 is 3.8% of average load 0.330861 LDB: TIME 40146.8 LOAD: AVG 0.330861 MAX 0.357711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40146.8 LOAD: AVG 0.330861 MAX 0.357711 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40146.8 LOAD: AVG 0.330861 MAX 0.350288 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40146.8 LDB: =============== DONE WITH MIGRATION ================ 40146.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42835000 WRITING COORDINATES TO RESTART FILE AT STEP 42835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42835000 359.045 135.694 -255.177 135.694 157.668 -72.3109 -255.177 -72.3109 260.231 GPRESSURE: 42835000 354.321 52.2331 -174.54 127.25 186.519 -49.6067 -250.984 -206.758 258.815 PRESSAVG: 42835000 -9.87652 0.215772 35.7729 0.215772 36.266 8.83911 35.7729 8.83911 19.6393 GPRESSAVG: 42835000 -11.1966 1.28861 36.1018 0.868274 36.7521 9.07813 35.7664 5.93551 17.6405 TIMING: 42835000 CPU: 40149, 0.00969177/step Wall: 40149, 0.00969177/step, 19.2893 hours remaining, 3938.921875 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: 42835000 1905.0989 10413.2651 6829.1714 81.8610 -81899.1181 860.4771 0.0000 0.0000 24471.1372 -37338.1074 310.9824 -61809.2446 -37159.1099 310.2466 258.9814 266.5519 350472.9887 15.3430 14.3987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42835000 PRESSURE: 42835500 -401.546 -101.039 -119.001 -101.039 52.3495 -263.807 -119.001 -263.807 -466.534 GPRESSURE: 42835500 -298.31 -157.562 -60.5284 -210.72 -107.971 -205.588 -207.161 -56.748 -295.756 PRESSAVG: 42835500 -27.8319 41.1316 -7.31197 41.1316 12.4731 -6.74231 -7.31197 -6.74231 -4.98635 GPRESSAVG: 42835500 -26.763 39.0243 -7.94014 42.4345 12.7545 -7.29508 -8.09884 -6.77061 -3.97532 TIMING: 42835500 CPU: 40153.8, 0.00958366/step Wall: 40153.8, 0.00958366/step, 19.0728 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42835500 1895.6804 10498.9026 6876.1973 94.9652 -81790.1668 642.3032 0.0000 0.0000 24396.5171 -37385.6010 310.0341 -61782.1181 -37211.3219 309.1149 -271.9104 -234.0127 351171.8734 -6.7817 -5.9946 PRESSURE: 42836000 -265.103 329.497 27.5574 329.497 98.0396 63.6681 27.5574 63.6681 -144.863 GPRESSURE: 42836000 -172.233 306.506 155.653 273.39 127.952 -56.5589 125.473 114.602 -230.588 PRESSAVG: 42836000 11.6211 12.6522 35.898 12.6522 -0.866138 66.0716 35.898 66.0716 -1.76938 GPRESSAVG: 42836000 12.7793 13.1342 37.2065 11.5568 -1.74366 65.3045 36.3443 64.9624 -0.315279 TIMING: 42836000 CPU: 40158.7, 0.00967578/step Wall: 40158.7, 0.00967578/step, 19.2548 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42836000 1933.7812 10546.7701 6828.3270 98.3167 -81542.2149 798.4149 0.0000 0.0000 24347.4431 -36989.1618 309.4105 -61336.6049 -36810.3637 310.4446 -103.9754 -91.6230 350671.6463 2.9952 3.5734 LDB: ============= START OF LOAD BALANCING ============== 40161.8 LDB: ============== END OF LOAD BALANCING =============== 40161.8 LDB: =============== DONE WITH MIGRATION ================ 40161.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40162.2 LDB: Largest compute 2464 load 0.043150 is 13.1% of average load 0.330596 LDB: Average compute 0.012427 is 3.8% of average load 0.330596 LDB: TIME 40162.2 LOAD: AVG 0.330596 MAX 0.358942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40162.2 LOAD: AVG 0.330596 MAX 0.358942 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40162.2 LOAD: AVG 0.330596 MAX 0.349983 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40162.2 LDB: =============== DONE WITH MIGRATION ================ 40162.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42836500 -396.589 -199.827 -47.5932 -199.827 142.403 -73.5637 -47.5932 -73.5637 -232.763 GPRESSURE: 42836500 -221.793 -118.811 -155.486 -127.881 80.9948 -18.7871 -57.9422 -123.469 -300.086 PRESSAVG: 42836500 8.51315 7.79444 -38.4692 7.79444 92.6113 17.2887 -38.4692 17.2887 42.6291 GPRESSAVG: 42836500 8.55582 5.82732 -37.8397 8.007 93.4457 16.6565 -40.0776 15.8549 41.8814 TIMING: 42836500 CPU: 40163.5, 0.00973575/step Wall: 40163.5, 0.00973575/step, 19.3728 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42836500 1879.8136 10532.1163 6941.4685 96.7844 -81452.9042 599.1121 0.0000 0.0000 24327.8649 -37075.7444 309.1617 -61403.6093 -36913.6642 310.3419 -162.3165 -146.9617 352057.9715 47.9178 47.9610 PRESSURE: 42837000 -233.643 -127.723 213.628 -127.723 -172.423 320.801 213.628 320.801 -80.7757 GPRESSURE: 42837000 -239.606 25.4857 177.552 -127.104 -94.0601 336.56 285.391 150.005 -121.752 PRESSAVG: 42837000 -21.9907 15.0387 -24.7962 15.0387 3.75929 -22.9757 -24.7962 -22.9757 -0.366557 GPRESSAVG: 42837000 -21.9969 16.0932 -24.8543 13.933 4.24435 -23.4749 -24.4737 -20.3265 -0.0189927 TIMING: 42837000 CPU: 40168.4, 0.00971322/step Wall: 40168.4, 0.00971322/step, 19.3266 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42837000 1877.0984 10543.2790 6871.3896 94.7820 -81295.3598 649.6070 0.0000 0.0000 24361.4470 -36897.7567 309.5884 -61259.2037 -36711.2529 309.9490 -162.2805 -151.8062 351696.5154 -6.1993 -5.9238 PRESSURE: 42837500 -29.2379 208.868 31.8462 208.868 14.3486 350.244 31.8462 350.244 426.304 GPRESSURE: 42837500 3.14806 6.24082 67.8844 216.417 182.788 476.856 20.3875 229.157 296.858 PRESSAVG: 42837500 -17.0307 61.3207 -27.3647 61.3207 21.9641 63.8541 -27.3647 63.8541 -10.7649 GPRESSAVG: 42837500 -16.5697 62.5413 -30.3071 61.6712 20.3213 63.9982 -27.8386 64.043 -11.4115 TIMING: 42837500 CPU: 40173.3, 0.00972304/step Wall: 40173.3, 0.00972304/step, 19.3448 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42837500 1887.6828 10548.5233 6916.3957 89.3644 -81553.0836 742.8166 0.0000 0.0000 24538.8427 -36829.4581 311.8428 -61368.3008 -36658.7813 310.3549 137.1383 160.9315 350614.4962 -1.9438 -2.5533 LDB: ============= START OF LOAD BALANCING ============== 40177.4 LDB: ============== END OF LOAD BALANCING =============== 40177.4 LDB: =============== DONE WITH MIGRATION ================ 40177.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40177.8 LDB: Largest compute 2466 load 0.042382 is 12.8% of average load 0.330799 LDB: Average compute 0.012451 is 3.8% of average load 0.330799 LDB: TIME 40177.8 LOAD: AVG 0.330799 MAX 0.359635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40177.8 LOAD: AVG 0.330799 MAX 0.359635 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40177.8 LOAD: AVG 0.330799 MAX 0.350437 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40177.8 LDB: =============== DONE WITH MIGRATION ================ 40177.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42838000 -144.294 -87.7079 -192.974 -87.7079 -749.367 -65.0363 -192.974 -65.0363 94.0562 GPRESSURE: 42838000 -230.483 -42.307 -291.757 22.6347 -678.698 -56.3034 -279.54 -39.337 110.82 PRESSAVG: 42838000 -71.5472 -54.8626 -28.0343 -54.8626 31.57 -13.6258 -28.0343 -13.6258 13.8106 GPRESSAVG: 42838000 -73.4797 -55.1395 -26.771 -54.4682 31.5442 -12.7849 -27.8844 -16.1866 12.9037 TIMING: 42838000 CPU: 40178.1, 0.00968288/step Wall: 40178.1, 0.00968288/step, 19.2635 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42838000 1925.8529 10565.5324 6854.1304 90.8280 -81276.2931 501.6821 0.0000 0.0000 24262.9390 -37075.3284 308.3366 -61338.2674 -36896.7400 310.4336 -266.5347 -266.1203 352450.2087 -8.7222 -9.6773 PRESSURE: 42838500 305.907 236.388 -7.19131 236.388 -205.396 219.817 -7.19131 219.817 -547.526 GPRESSURE: 42838500 238.177 182.535 -73.7608 304.86 -148.16 174.588 5.6725 93.2656 -448.317 PRESSAVG: 42838500 103.645 8.76505 3.1206 8.76505 -75.8552 -42.056 3.1206 -42.056 10.1411 GPRESSAVG: 42838500 105.13 8.47679 3.18844 7.69409 -76.8701 -44.2361 4.49143 -41.7849 10.7208 TIMING: 42838500 CPU: 40182.9, 0.00958708/step Wall: 40182.9, 0.00958708/step, 19.0716 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42838500 1902.1927 10364.5708 6911.7118 93.6610 -81568.0789 719.2758 0.0000 0.0000 24371.3178 -37205.3491 309.7139 -61576.6669 -37032.1747 308.7972 -149.0050 -119.4336 351779.8086 12.6436 12.9935 PRESSURE: 42839000 272.421 282.385 376.569 282.385 -47.0433 -145.032 376.569 -145.032 63.6409 GPRESSURE: 42839000 185.5 225.297 255.44 467.018 13.1324 -236.29 235.126 -112.598 84.3939 PRESSAVG: 42839000 8.19063 62.7538 -6.4931 62.7538 2.76273 21.2462 -6.4931 21.2462 -18.4255 GPRESSAVG: 42839000 7.80414 61.4061 -5.90767 62.7908 1.7363 21.7113 -6.01462 19.3914 -17.2801 TIMING: 42839000 CPU: 40187.7, 0.00954024/step Wall: 40187.7, 0.00954024/step, 18.9771 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42839000 1879.0123 10449.7420 6891.3233 85.0473 -81697.7484 843.3581 0.0000 0.0000 24520.2222 -37029.0431 311.6062 -61549.2653 -36845.7500 309.3125 96.3396 94.3421 352441.5730 -2.4907 -2.5799 LDB: ============= START OF LOAD BALANCING ============== 40192.7 LDB: ============== END OF LOAD BALANCING =============== 40192.7 LDB: =============== DONE WITH MIGRATION ================ 40192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40193.1 LDB: Largest compute 2465 load 0.044051 is 13.4% of average load 0.329080 LDB: Average compute 0.012396 is 3.8% of average load 0.329080 LDB: TIME 40193.1 LOAD: AVG 0.32908 MAX 0.356782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40193.1 LOAD: AVG 0.32908 MAX 0.356782 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40193.1 LOAD: AVG 0.32908 MAX 0.348671 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40193.1 LDB: =============== DONE WITH MIGRATION ================ 40193.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42839500 516.971 -118.584 -43.9532 -118.584 86.5114 399.547 -43.9532 399.547 -69.9014 GPRESSURE: 42839500 398.266 -271.612 -22.8427 -65.0031 132.009 189.547 181.595 330.968 42.8306 PRESSAVG: 42839500 11.2288 -19.5692 -4.4377 -19.5692 -35.3026 -63.1692 -4.4377 -63.1692 11.7813 GPRESSAVG: 42839500 12.3009 -18.6538 -3.71871 -21.2804 -34.5808 -65.0383 -4.58379 -61.754 12.8859 TIMING: 42839500 CPU: 40192.5, 0.00966826/step Wall: 40192.5, 0.00966826/step, 19.2304 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42839500 1919.2603 10459.5087 6892.2199 91.6737 -81628.8171 907.9644 0.0000 0.0000 24394.1840 -36964.0061 310.0045 -61358.1901 -36795.0568 310.4212 177.8604 191.0351 352036.4473 -4.0975 -3.1313 PRESSURE: 42840000 181.432 101.135 89.2888 101.135 38.5898 114.314 89.2888 114.314 106.605 GPRESSURE: 42840000 140.726 112.34 191.544 144.994 57.6188 274.845 94.1571 -52.7272 158.39 PRESSAVG: 42840000 29.3162 -15.5912 50.2684 -15.5912 13.4585 -24.416 50.2684 -24.416 13.164 GPRESSAVG: 42840000 28.6064 -16.4288 49.2863 -14.2858 14.7415 -22.8439 49.5743 -25.6909 12.3574 TIMING: 42840000 CPU: 40197.3, 0.00961808/step Wall: 40197.3, 0.00961809/step, 19.1293 hours remaining, 3938.921875 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: 42840000 1918.2230 10529.3899 6869.7815 74.1208 -81541.3045 854.7119 0.0000 0.0000 24630.2164 -36664.8609 313.0040 -61295.0773 -36479.5648 311.1233 108.8757 118.9114 353851.4734 18.6462 18.5684 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 85.5266 244.703 -91.3451 244.703 63.0181 15.5948 -91.3451 15.5948 -13.2237 GPRESSURE: 42840500 218.751 254.606 -187.522 154.524 40.342 64.9307 134.721 -140.464 -76.8112 PRESSAVG: 42840500 -16.6031 -6.80531 -9.86518 -6.80531 23.9378 -37.1584 -9.86518 -37.1584 -5.93073 GPRESSAVG: 42840500 -17.9395 -4.40609 -8.02752 -7.42161 25.2996 -38.5903 -10.4627 -37.3066 -6.76381 TIMING: 42840500 CPU: 40202.1, 0.00958133/step Wall: 40202.1, 0.00958133/step, 19.0549 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42840500 1919.6967 10475.3681 6889.5875 91.3179 -81601.4592 799.7826 0.0000 0.0000 24505.6451 -36920.0612 311.4209 -61425.7063 -36734.8858 311.5673 45.1070 60.7606 353174.4912 0.4680 0.1988 LDB: ============= START OF LOAD BALANCING ============== 40208.1 LDB: ============== END OF LOAD BALANCING =============== 40208.1 LDB: =============== DONE WITH MIGRATION ================ 40208.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40208.5 LDB: Largest compute 2465 load 0.044002 is 13.4% of average load 0.329255 LDB: Average compute 0.012414 is 3.8% of average load 0.329255 LDB: TIME 40208.5 LOAD: AVG 0.329255 MAX 0.36086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40208.5 LOAD: AVG 0.329255 MAX 0.36086 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40208.5 LOAD: AVG 0.329255 MAX 0.347741 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40208.5 LDB: =============== DONE WITH MIGRATION ================ 40208.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42841000 -299.345 110.029 -277.482 110.029 -725.589 89.0579 -277.482 89.0579 -90.4943 GPRESSURE: 42841000 -249.514 131.752 -343.635 115.145 -692.734 111.516 -209.253 56.8264 -179.82 PRESSAVG: 42841000 15.329 39.8519 34.4784 39.8519 -7.40327 37.446 34.4784 37.446 -13.9366 GPRESSAVG: 42841000 15.3832 40.7233 35.5149 40.3098 -7.6263 34.8925 35.9084 37.2762 -11.8202 TIMING: 42841000 CPU: 40206.9, 0.00958688/step Wall: 40206.9, 0.00958688/step, 19.0646 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42841000 1901.5196 10428.0333 6882.0109 94.1567 -81248.9420 625.7507 0.0000 0.0000 24355.7753 -36961.6956 309.5164 -61317.4708 -36781.0468 310.3655 -371.8093 -374.0226 353082.0123 -2.0036 -1.3545 PRESSURE: 42841500 -391.701 184.497 -73.2931 184.497 616.009 -354.92 -73.2931 -354.92 139.9 GPRESSURE: 42841500 -315.787 222.52 -13.3544 72.426 551.713 -221.711 -8.11503 -179.614 190.105 PRESSAVG: 42841500 30.604 -35.5794 -1.37211 -35.5794 -70.4151 52.6289 -1.37211 52.6289 2.88183 GPRESSAVG: 42841500 30.3814 -34.7831 -1.79539 -34.869 -69.6051 54.0406 -1.70602 51.8723 3.89233 TIMING: 42841500 CPU: 40211.7, 0.00952424/step Wall: 40211.7, 0.00952425/step, 18.9387 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42841500 1943.4267 10402.6866 6901.7538 95.3045 -81434.9036 710.9254 0.0000 0.0000 24133.4900 -37247.3166 306.6915 -61380.8066 -37073.7300 309.8312 121.4026 142.0099 351723.1249 -12.3098 -11.7771 PRESSURE: 42842000 -173.239 117.727 -50.5961 117.727 360.492 41.7142 -50.5961 41.7142 -193.96 GPRESSURE: 42842000 -0.0711767 -41.908 89.5649 -17.2682 232.835 22.5539 -162.147 -49.8751 -150.772 PRESSAVG: 42842000 22.0318 -0.883266 61.2181 -0.883266 18.9845 -6.18147 61.2181 -6.18147 -8.648 GPRESSAVG: 42842000 22.6303 0.72365 58.8443 -2.41115 18.1566 -5.77783 62.6474 -5.57883 -10.1247 TIMING: 42842000 CPU: 40216.4, 0.00952138/step Wall: 40216.4, 0.00952138/step, 18.9317 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42842000 1890.7675 10347.2055 6924.2032 89.4543 -81382.4857 795.5098 0.0000 0.0000 24388.9011 -36946.4443 309.9373 -61335.3453 -36766.8435 309.3102 -2.2354 27.3308 352295.3321 10.7894 10.2207 PRESSURE: 42842500 -310.349 -164.091 89.4172 -164.091 -283.17 33.0871 89.4172 33.0871 -552.885 GPRESSURE: 42842500 -282.723 -109.708 141.292 -143.182 -347.644 122.062 -77.1804 31.3959 -470.377 PRESSAVG: 42842500 32.8744 52.6745 -22.9122 52.6745 -14.8706 46.7605 -22.9122 46.7605 -8.68755 GPRESSAVG: 42842500 32.7746 52.3886 -21.6395 54.0653 -13.4501 45.6182 -24.5651 47.9765 -9.7297 TIMING: 42842500 CPU: 40221.2, 0.00965266/step Wall: 40221.2, 0.00965265/step, 19.1914 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42842500 1908.5317 10467.0400 6892.3578 93.7171 -81765.5214 624.7306 0.0000 0.0000 24464.6625 -37314.4817 310.9001 -61779.1442 -37139.6186 310.0279 -382.1347 -366.9148 351384.2551 3.1054 3.1983 LDB: ============= START OF LOAD BALANCING ============== 40223.4 LDB: ============== END OF LOAD BALANCING =============== 40223.4 LDB: =============== DONE WITH MIGRATION ================ 40223.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40223.8 LDB: Largest compute 2523 load 0.041944 is 12.7% of average load 0.329124 LDB: Average compute 0.012431 is 3.8% of average load 0.329124 LDB: TIME 40223.8 LOAD: AVG 0.329124 MAX 0.358182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40223.8 LOAD: AVG 0.329124 MAX 0.358182 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40223.8 LOAD: AVG 0.329124 MAX 0.348706 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40223.8 LDB: =============== DONE WITH MIGRATION ================ 40223.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42843000 651.905 -160.762 21.0305 -160.762 464.956 126.818 21.0305 126.818 738.092 GPRESSURE: 42843000 701.179 -152.472 23.2291 -144.206 501.881 268.726 1.43975 -96.959 697.033 PRESSAVG: 42843000 -5.51993 8.56071 -37.4804 8.56071 -7.24235 11.4932 -37.4804 11.4932 26.5646 GPRESSAVG: 42843000 -4.53796 9.67415 -39.4146 8.98959 -8.15652 10.3806 -35.0621 12.5607 24.7465 TIMING: 42843000 CPU: 40226.1, 0.00968401/step Wall: 40226.1, 0.00968401/step, 19.2524 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42843000 1895.0931 10428.3046 6834.7469 95.2369 -81480.7707 710.4918 0.0000 0.0000 24137.4826 -37379.4148 306.7423 -61516.8974 -37210.1460 308.8275 618.3177 633.3643 350030.7044 4.6008 4.0173 PRESSURE: 42843500 -192.848 -155.383 -41.2929 -155.383 80.6888 -317.783 -41.2929 -317.783 -362.033 GPRESSURE: 42843500 -191.654 -75.9674 28.9473 -126.351 180.824 -185.529 -27.274 -134.85 -353.338 PRESSAVG: 42843500 -16.9686 -14.273 4.69692 -14.273 -25.5887 29.7026 4.69692 29.7026 -4.8501 GPRESSAVG: 42843500 -15.2346 -14.3116 7.23501 -15.5611 -24.9863 31.3163 3.04199 30.3283 -6.79552 TIMING: 42843500 CPU: 40230.9, 0.00960027/step Wall: 40230.9, 0.00960027/step, 19.0845 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42843500 1897.3857 10463.3352 6900.1695 87.9216 -81547.1094 418.9602 0.0000 0.0000 24631.7821 -37147.5550 313.0239 -61779.3372 -36965.5341 310.0985 -158.0641 -121.3893 350052.2561 -15.8025 -15.6721 PRESSURE: 42844000 418.693 -107.565 157.563 -107.565 659.592 377.027 157.563 377.027 211.105 GPRESSURE: 42844000 459.912 -73.4924 -65.5569 -109.934 805.196 215.439 24.7214 290.656 115.518 PRESSAVG: 42844000 0.716725 47.7261 -41.867 47.7261 3.32724 1.22146 -41.867 1.22146 -19.7457 GPRESSAVG: 42844000 1.79058 46.2218 -41.0517 47.1804 0.907021 2.08929 -39.0896 -0.544037 -17.9325 TIMING: 42844000 CPU: 40235.7, 0.00961608/step Wall: 40235.7, 0.00961608/step, 19.1146 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42844000 1873.9484 10489.2737 6893.0827 97.9984 -81623.5274 858.3921 0.0000 0.0000 24429.6088 -36981.2234 310.4546 -61410.8322 -36808.7197 309.5529 429.7967 460.2088 351173.3308 -5.2339 -5.0783 LDB: ============= START OF LOAD BALANCING ============== 40238.9 LDB: ============== END OF LOAD BALANCING =============== 40238.9 LDB: =============== DONE WITH MIGRATION ================ 40238.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40239.2 LDB: Largest compute 2464 load 0.046848 is 14.2% of average load 0.330670 LDB: Average compute 0.012437 is 3.8% of average load 0.330670 LDB: TIME 40239.2 LOAD: AVG 0.33067 MAX 0.361387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40239.3 LOAD: AVG 0.33067 MAX 0.361387 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40239.3 LOAD: AVG 0.33067 MAX 0.349502 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40239.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40239.3 PRESSURE: 42844500 -512.218 -168.269 127.48 -168.269 -528.128 -82.9394 127.48 -82.9394 391.345 GPRESSURE: 42844500 -308.356 -205.983 148.678 -44.3759 -621.315 -149.821 89.8328 -89.1146 289.17 PRESSAVG: 42844500 -31.1004 58.289 16.3613 58.289 -14.5539 39.7245 16.3613 39.7245 10.517 GPRESSAVG: 42844500 -30.4214 57.9693 17.8324 59.3068 -14.841 38.4172 15.5995 40.943 8.41043 TIMING: 42844500 CPU: 40240.5, 0.00969507/step Wall: 40240.5, 0.00969507/step, 19.2703 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42844500 1919.9321 10441.8154 6919.8572 86.6545 -81617.0714 722.7925 0.0000 0.0000 24546.3128 -36979.7068 311.9377 -61526.0196 -36810.0348 310.9603 -216.3335 -213.5006 350925.5686 -11.7124 -12.2840 WRITING COORDINATES TO DCD FILE AT STEP 42845000 WRITING COORDINATES TO RESTART FILE AT STEP 42845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42845000 -60.0708 283.301 -117.348 283.301 -87.4996 -170.686 -117.348 -170.686 -197.06 GPRESSURE: 42845000 8.96713 145.192 14.4702 186.45 9.45079 -113.001 -112.463 -130.255 -330.811 PRESSAVG: 42845000 -61.0874 30.0493 8.91689 30.0493 31.5247 74.7813 8.91689 74.7813 -27.3327 GPRESSAVG: 42845000 -61.2697 32.0027 7.74837 30.314 30.3912 73.9937 7.91029 75.4577 -27.2052 TIMING: 42845000 CPU: 40245.5, 0.00981257/step Wall: 40245.5, 0.00981257/step, 19.5025 hours remaining, 3938.921875 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: 42845000 1938.3337 10420.4189 6929.5095 95.2100 -81333.1917 673.0018 0.0000 0.0000 24467.0481 -36809.6697 310.9304 -61276.7178 -36624.9388 310.1610 -114.8767 -104.1310 352238.1520 -18.9652 -19.3612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42845000 WRITING VELOCITIES TO RESTART FILE AT STEP 42845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42845500 -546.567 331.837 -243.96 331.837 225.434 300.056 -243.96 300.056 -6.45335 GPRESSURE: 42845500 -413.565 308.7 -232.789 137.417 135.018 269.661 -386.829 143.151 91.8713 PRESSAVG: 42845500 -35.2963 -27.3029 3.46502 -27.3029 88.8702 87.0059 3.46502 87.0059 18.4661 GPRESSAVG: 42845500 -36.0464 -28.8936 1.65323 -27.6554 88.4766 89.9959 2.2815 87.73 18.6788 TIMING: 42845500 CPU: 40250.3, 0.00960139/step Wall: 40250.3, 0.00960139/step, 19.0814 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42845500 1855.2954 10369.4367 6937.2254 90.3189 -81321.8241 581.5505 0.0000 0.0000 24362.3287 -37125.6685 309.5996 -61487.9973 -36942.3284 310.4514 -109.1953 -62.2253 353507.9386 24.0133 23.7030 LDB: ============= START OF LOAD BALANCING ============== 40254.4 LDB: ============== END OF LOAD BALANCING =============== 40254.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40254.4 LDB: ============= START OF LOAD BALANCING ============== 40254.8 LDB: Largest compute 254 load 0.042503 is 12.9% of average load 0.329550 LDB: Average compute 0.012473 is 3.8% of average load 0.329550 LDB: TIME 40254.8 LOAD: AVG 0.32955 MAX 0.360639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40254.8 LOAD: AVG 0.32955 MAX 0.360639 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40254.8 LOAD: AVG 0.32955 MAX 0.349026 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40254.8 LDB: =============== DONE WITH MIGRATION ================ 40254.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42846000 168.661 273.17 -167.953 273.17 394.19 79.0959 -167.953 79.0959 435.981 GPRESSURE: 42846000 243.558 253.93 -209.029 174.913 472.228 -6.64537 -46.4763 153.829 409.313 PRESSAVG: 42846000 45.0512 19.3016 10.0259 19.3016 43.056 84.3418 10.0259 84.3418 -16.4251 GPRESSAVG: 42846000 44.426 20.9282 10.184 18.2431 43.9493 81.388 9.3324 83.8424 -16.8813 TIMING: 42846000 CPU: 40255.1, 0.00964776/step Wall: 40255.1, 0.00964776/step, 19.1722 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42846000 1941.4232 10419.4329 6893.0941 92.5025 -81460.7558 843.5159 0.0000 0.0000 24375.8593 -36894.9279 309.7716 -61270.7872 -36712.8641 310.1063 332.9438 375.0330 351372.0765 23.8940 23.8313 PRESSURE: 42846500 9.30102 -297.544 273.25 -297.544 -137.401 302.572 273.25 302.572 615.294 GPRESSURE: 42846500 -54.183 -300.318 253.995 -467.232 56.6564 222.635 253.842 191.003 619.162 PRESSAVG: 42846500 -8.33848 5.30303 29.7528 5.30303 34.2451 -2.58554 29.7528 -2.58554 8.86578 GPRESSAVG: 42846500 -8.99143 4.71017 30.1437 5.31877 33.1987 -2.97763 31.0113 -3.2103 10.7356 TIMING: 42846500 CPU: 40259.9, 0.00960155/step Wall: 40259.9, 0.00960155/step, 19.0791 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42846500 1897.5874 10430.6016 6958.4994 93.9957 -82039.8200 880.9163 0.0000 0.0000 24530.9638 -37247.2557 311.7427 -61778.2195 -37072.6100 310.3789 162.3979 207.2118 350256.8857 11.5908 11.6476 PRESSURE: 42847000 289.167 149.838 -178.606 149.838 245.885 -63.7884 -178.606 -63.7884 536.14 GPRESSURE: 42847000 443.782 58.3687 -215.705 227.347 143.033 -57.4589 -18.6977 -14.7076 559.195 PRESSAVG: 42847000 42.5557 -15.4596 61.8186 -15.4596 -17.6508 -24.5936 61.8186 -24.5936 19.4104 GPRESSAVG: 42847000 41.5672 -14.8091 60.6143 -13.8359 -17.1986 -24.9897 62.53 -23.4688 18.5001 TIMING: 42847000 CPU: 40264.7, 0.00959436/step Wall: 40264.7, 0.00959436/step, 19.0635 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42847000 1903.2777 10443.5295 6937.5399 79.2881 -81611.5199 670.4091 0.0000 0.0000 24441.5492 -37135.9264 310.6064 -61577.4757 -36962.1861 309.4510 357.0642 382.0031 348779.0040 14.7718 14.2896 LDB: ============= START OF LOAD BALANCING ============== 40269.7 LDB: ============== END OF LOAD BALANCING =============== 40269.7 LDB: =============== DONE WITH MIGRATION ================ 40269.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40270.1 LDB: Largest compute 2464 load 0.044500 is 13.5% of average load 0.330621 LDB: Average compute 0.012503 is 3.8% of average load 0.330621 LDB: TIME 40270.1 LOAD: AVG 0.330621 MAX 0.35971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40270.1 LOAD: AVG 0.330621 MAX 0.35971 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40270.1 LOAD: AVG 0.330621 MAX 0.350176 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40270.1 LDB: =============== DONE WITH MIGRATION ================ 40270.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42847500 -330.005 -223.849 -39.0921 -223.849 159.954 16.4091 -39.0921 16.4091 -605.458 GPRESSURE: 42847500 -383.432 -185.195 -2.3436 -73.4273 65.3752 18.038 -152.713 -38.336 -392.821 PRESSAVG: 42847500 -10.1041 -18.2902 -43.6649 -18.2902 -10.0816 15.0249 -43.6649 15.0249 10.3079 GPRESSAVG: 42847500 -8.76804 -18.0219 -43.2192 -18.7428 -9.75984 14.5395 -45.0892 14.5232 10.1086 TIMING: 42847500 CPU: 40269.5, 0.00960513/step Wall: 40269.5, 0.00960513/step, 19.0835 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42847500 1965.1689 10494.1422 6913.3157 82.3739 -81845.0537 878.2852 0.0000 0.0000 24276.5102 -37235.2577 308.5091 -61511.7679 -37062.6099 310.0613 -258.5033 -236.9592 350687.6298 -3.2926 -2.8064 PRESSURE: 42848000 1058.43 164.366 -379.554 164.366 -47.448 233.908 -379.554 233.908 886.828 GPRESSURE: 42848000 940.37 50.2884 -353.743 101.256 30.2736 306.915 -375.952 207.456 999.206 PRESSAVG: 42848000 12.5482 -0.577342 -29.4731 -0.577342 -5.01072 -35.1672 -29.4731 -35.1672 53.6285 GPRESSAVG: 42848000 9.99022 -2.23498 -28.7039 0.0542642 -3.67248 -34.8022 -30.8152 -36.8413 54.0896 TIMING: 42848000 CPU: 40274.3, 0.00960744/step Wall: 40274.3, 0.00960744/step, 19.0868 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42848000 1873.4143 10359.6684 6855.1259 94.3681 -81556.8491 807.4267 0.0000 0.0000 24386.3114 -37180.5342 309.9044 -61566.8456 -37005.7270 309.3288 632.6041 656.6167 350346.9450 20.3887 20.1358 PRESSURE: 42848500 -214.547 432.679 -234.289 432.679 -17.9831 102.223 -234.289 102.223 -32.2891 GPRESSURE: 42848500 -124.74 351.708 -285.916 432.76 -73.2234 164.057 -301.766 -211.742 -29.0295 PRESSAVG: 42848500 30.8709 64.8872 -59.0751 64.8872 -50.8757 3.07049 -59.0751 3.07049 15.9454 GPRESSAVG: 42848500 32.4024 65.9699 -59.3319 62.5704 -52.6513 2.66939 -57.6376 3.16508 15.8803 TIMING: 42848500 CPU: 40279.1, 0.00964054/step Wall: 40279.1, 0.00964054/step, 19.1512 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42848500 1957.1137 10425.2592 6954.3059 85.3120 -81366.3142 626.2822 0.0000 0.0000 24397.5369 -36920.5043 310.0471 -61318.0412 -36737.7061 309.9324 -88.2731 -75.6642 350446.9175 -1.3532 -1.4562 LDB: ============= START OF LOAD BALANCING ============== 40285.1 LDB: ============== END OF LOAD BALANCING =============== 40285.1 LDB: =============== DONE WITH MIGRATION ================ 40285.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40285.5 LDB: Largest compute 2464 load 0.043792 is 13.2% of average load 0.330962 LDB: Average compute 0.012473 is 3.8% of average load 0.330962 LDB: TIME 40285.5 LOAD: AVG 0.330962 MAX 0.367646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40285.5 LOAD: AVG 0.330962 MAX 0.367646 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40285.5 LOAD: AVG 0.330962 MAX 0.350402 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40285.5 LDB: =============== DONE WITH MIGRATION ================ 40285.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42849000 44.6668 208.479 -45.7689 208.479 -70.0005 108.974 -45.7689 108.974 -69.2843 GPRESSURE: 42849000 23.6244 153.516 -65.1446 156.358 -80.3349 85.1851 -7.80048 61.0366 -24.1709 PRESSAVG: 42849000 -7.22743 11.1631 -37.0481 11.1631 -27.4864 35.8045 -37.0481 35.8045 -22.7614 GPRESSAVG: 42849000 -7.65709 11.4129 -35.6341 11.4257 -27.166 34.5221 -36.9173 37.4986 -21.847 TIMING: 42849000 CPU: 40283.9, 0.0096877/step Wall: 40283.9, 0.0096877/step, 19.2435 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42849000 1948.9107 10390.8723 6920.7164 98.9352 -81508.3208 560.1926 0.0000 0.0000 24544.6470 -37044.0466 311.9166 -61588.6935 -36874.4589 310.3043 -31.5394 -26.9605 350461.3256 -19.1584 -18.8900 PRESSURE: 42849500 182.108 -106.998 232.861 -106.998 165.751 58.3683 232.861 58.3683 -82.437 GPRESSURE: 42849500 165.548 -245.789 123.079 2.45893 111.244 -9.71607 94.606 58.6274 51.4108 PRESSAVG: 42849500 -11.8088 17.7495 27.4472 17.7495 47.2817 29.3164 27.4472 29.3164 -3.86819 GPRESSAVG: 42849500 -12.238 16.5925 25.4813 17.1241 45.4715 29.1909 26.7785 27.5603 -3.45521 TIMING: 42849500 CPU: 40288.7, 0.00959769/step Wall: 40288.7, 0.00959769/step, 19.0634 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42849500 1898.7092 10571.7357 6913.2228 89.0311 -81241.7988 603.5753 0.0000 0.0000 24293.6585 -36871.8662 308.7270 -61165.5247 -36686.4917 309.9668 88.4740 109.4008 351070.4625 10.5349 9.9261 PRESSURE: 42850000 -190.173 157.23 -100.204 157.23 -351.161 -175.567 -100.204 -175.567 372.918 GPRESSURE: 42850000 -140.25 89.9769 -182.868 123.735 -268.143 -52.2455 -26.2634 -35.3214 353.343 PRESSAVG: 42850000 41.5023 -18.9221 -30.4901 -18.9221 -21.6738 37.5019 -30.4901 37.5019 -0.416927 GPRESSAVG: 42850000 42.2808 -19.0234 -29.2202 -20.0537 -23.3867 35.6485 -27.7233 42.3556 1.95147 TIMING: 42850000 CPU: 40293.6, 0.00967335/step Wall: 40293.6, 0.00967335/step, 19.2123 hours remaining, 3938.921875 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: 42850000 1878.1618 10397.5777 6954.8396 91.2740 -81536.8637 535.5922 0.0000 0.0000 24320.6425 -37358.7760 309.0699 -61679.4184 -37179.5326 310.4375 -56.1386 -18.3501 351082.9343 6.4705 6.9485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42850000 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: 42850500 31.0841 381.316 -371.095 381.316 -38.8194 42.8048 -371.095 42.8048 -158.754 GPRESSURE: 42850500 43.481 223.574 -415.419 170.831 79.8212 -36.6257 -96.2885 143.586 -203.713 PRESSAVG: 42850500 -25.6154 -26.2629 -2.48506 -26.2629 -67.9099 -15.0709 -2.48506 -15.0709 9.67772 GPRESSAVG: 42850500 -26.614 -25.7564 -0.405332 -27.3695 -66.6261 -14.9369 -2.96274 -17.6589 10.0333 TIMING: 42850500 CPU: 40298.4, 0.00965992/step Wall: 40298.4, 0.00965992/step, 19.1843 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42850500 1908.8486 10387.8794 6949.6351 85.6340 -81378.5713 546.8815 0.0000 0.0000 24339.7859 -37159.9068 309.3132 -61499.6927 -36975.6470 309.6334 -55.4964 -26.8038 350853.7738 -27.9492 -27.7356 LDB: ============= START OF LOAD BALANCING ============== 40300.6 LDB: ============== END OF LOAD BALANCING =============== 40300.6 LDB: =============== DONE WITH MIGRATION ================ 40300.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40301 LDB: Largest compute 91 load 0.043682 is 13.2% of average load 0.329850 LDB: Average compute 0.012471 is 3.8% of average load 0.329850 LDB: TIME 40301 LOAD: AVG 0.32985 MAX 0.359743 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40301 LOAD: AVG 0.32985 MAX 0.359743 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40301 LOAD: AVG 0.32985 MAX 0.349214 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40301 LDB: =============== DONE WITH MIGRATION ================ 40301 Info: useSync: 1 useProxySync: 0 PRESSURE: 42851000 -20.718 493.987 -121.556 493.987 -104.042 -230.914 -121.556 -230.914 -141.973 GPRESSURE: 42851000 -49.3239 434.569 -74.614 489.302 -65.4821 -288.597 -43.1542 -52.1924 -57.0653 PRESSAVG: 42851000 43.5188 -17.185 -10.6498 -17.185 -38.6264 -21.1716 -10.6498 -21.1716 5.64089 GPRESSAVG: 42851000 42.9589 -17.7249 -11.61 -18.0801 -36.8695 -19.3643 -12.0286 -20.9692 5.00517 TIMING: 42851000 CPU: 40303.2, 0.00964449/step Wall: 40303.2, 0.00964449/step, 19.1524 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42851000 1917.7451 10527.7896 6917.6889 95.1098 -81649.4666 614.5710 0.0000 0.0000 24506.6296 -37069.9326 311.4334 -61576.5622 -36882.9821 309.8305 -88.9110 -57.2904 349821.3381 3.5111 3.6982 PRESSURE: 42851500 -127.136 -107.142 139.047 -107.142 443.409 91.7937 139.047 91.7937 -626.211 GPRESSURE: 42851500 -92.9632 -190.552 56.676 -208.128 407.235 56.2348 40.2481 55.5235 -576.5 PRESSAVG: 42851500 91.5661 19.6381 -13.331 19.6381 -35.6076 -52.2656 -13.331 -52.2656 32.5868 GPRESSAVG: 42851500 91.8126 19.3798 -11.3488 19.8117 -34.9879 -51.8258 -12.6379 -51.4847 30.8081 TIMING: 42851500 CPU: 40308.1, 0.0096772/step Wall: 40308.1, 0.0096772/step, 19.216 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42851500 1915.9882 10393.6677 6909.0550 87.5079 -81710.6157 662.7995 0.0000 0.0000 24523.8655 -37217.7320 311.6525 -61741.5974 -37032.3273 311.2388 -103.3125 -87.4095 349222.2710 29.5151 29.2109 PRESSURE: 42852000 205.929 -97.5161 -185.451 -97.5161 214.388 86.6487 -185.451 86.6487 212.461 GPRESSURE: 42852000 150.881 -253.284 -110.561 27.599 186.47 47.5034 -141.851 88.0672 320.186 PRESSAVG: 42852000 -14.97 36.2711 -28.5479 36.2711 0.873918 39.8562 -28.5479 39.8562 -22.3919 GPRESSAVG: 42852000 -13.5686 34.554 -27.6649 36.9292 1.61899 40.7167 -25.5673 39.492 -23.2675 TIMING: 42852000 CPU: 40312.9, 0.00964659/step Wall: 40312.9, 0.00964659/step, 19.1538 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42852000 1868.5495 10392.5496 6926.1487 102.9041 -81442.3773 754.5134 0.0000 0.0000 24223.0194 -37174.6926 307.8293 -61397.7120 -37000.0191 310.3829 210.9263 219.1792 349700.6048 -12.1627 -11.7390 LDB: ============= START OF LOAD BALANCING ============== 40316 LDB: ============== END OF LOAD BALANCING =============== 40316 LDB: =============== DONE WITH MIGRATION ================ 40316 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40316.4 LDB: Largest compute 2464 load 0.041507 is 12.6% of average load 0.330621 LDB: Average compute 0.012483 is 3.8% of average load 0.330621 LDB: TIME 40316.4 LOAD: AVG 0.330621 MAX 0.354969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40316.4 LOAD: AVG 0.330621 MAX 0.354969 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40316.4 LOAD: AVG 0.330621 MAX 0.348439 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40316.4 LDB: =============== DONE WITH MIGRATION ================ 40316.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42852500 -229.723 86.3264 -461.564 86.3264 -157.381 165.865 -461.564 165.865 -259.678 GPRESSURE: 42852500 -109.038 28.1247 -457.018 25.7655 -276.909 179.081 -522.118 26.9707 -203.404 PRESSAVG: 42852500 77.8946 -7.31811 11.0859 -7.31811 -22.2707 -3.1734 11.0859 -3.1734 -13.1142 GPRESSAVG: 42852500 77.6168 -6.23871 11.7515 -6.8302 -23.1509 -3.70856 12.6219 -3.49575 -11.794 TIMING: 42852500 CPU: 40317.7, 0.00967162/step Wall: 40317.7, 0.00967162/step, 19.2022 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42852500 1895.7003 10433.2159 6875.2582 85.0362 -81301.0005 478.4729 0.0000 0.0000 24253.9339 -37279.3833 308.2221 -61533.3171 -37111.9344 309.3899 -215.5938 -196.4501 351500.9835 14.1699 14.2240 PRESSURE: 42853000 80.8328 27.0935 198.839 27.0935 416.29 476.534 198.839 476.534 -308.938 GPRESSURE: 42853000 150.189 36.2586 108.509 -94.8569 381.679 369.539 138.066 310.023 -256.743 PRESSAVG: 42853000 47.6427 -28.5953 -25.4069 -28.5953 -44.6075 48.5528 -25.4069 48.5528 -4.76416 GPRESSAVG: 42853000 47.008 -28.119 -24.1491 -29.5951 -44.377 48.321 -25.2129 47.8459 -4.56965 TIMING: 42853000 CPU: 40322.5, 0.00957806/step Wall: 40322.5, 0.00957806/step, 19.0151 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42853000 1866.5180 10514.2198 6908.5553 87.8527 -81415.0144 593.0780 0.0000 0.0000 24444.8405 -36999.9502 310.6482 -61444.7906 -36830.0911 310.1638 62.7282 91.7085 350934.9934 -0.5763 -0.6462 PRESSURE: 42853500 -3.37114 -219.899 363.939 -219.899 397.007 327.06 363.939 327.06 -101.998 GPRESSURE: 42853500 16.649 -110.473 321.575 -189.187 346.708 226.01 315.974 310.258 -7.28185 PRESSAVG: 42853500 6.01064 27.5603 -9.76951 27.5603 -35.0143 33.2344 -9.76951 33.2344 -13.0836 GPRESSAVG: 42853500 5.94422 25.0204 -9.81626 28.74 -36.2064 33.2949 -10.6195 33.8288 -12.3573 TIMING: 42853500 CPU: 40327.3, 0.00961463/step Wall: 40327.3, 0.00961463/step, 19.0864 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42853500 1913.4558 10300.9188 6936.3232 87.5959 -81795.7308 675.4455 0.0000 0.0000 24393.0401 -37488.9516 309.9899 -61881.9916 -37313.4597 310.1055 97.2123 118.6917 349306.1258 -14.0291 -14.2065 LDB: ============= START OF LOAD BALANCING ============== 40331.4 LDB: ============== END OF LOAD BALANCING =============== 40331.4 LDB: =============== DONE WITH MIGRATION ================ 40331.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40331.8 LDB: Largest compute 2463 load 0.041292 is 12.5% of average load 0.330258 LDB: Average compute 0.012488 is 3.8% of average load 0.330258 LDB: TIME 40331.8 LOAD: AVG 0.330258 MAX 0.353893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40331.8 LOAD: AVG 0.330258 MAX 0.353893 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40331.8 LOAD: AVG 0.330258 MAX 0.348664 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40331.8 LDB: =============== DONE WITH MIGRATION ================ 40331.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42854000 -580.913 -54.9845 -218.251 -54.9845 119.63 36.5299 -218.251 36.5299 346.386 GPRESSURE: 42854000 -577.233 -128.396 -248.849 0.992623 206.512 36.7768 -224.555 -10.9986 343.503 PRESSAVG: 42854000 38.814 -39.7866 -25.0171 -39.7866 20.0505 -5.25424 -25.0171 -5.25424 34.3975 GPRESSAVG: 42854000 39.8558 -40.8405 -25.9186 -38.8868 20.5688 -6.688 -23.595 -6.60889 33.385 TIMING: 42854000 CPU: 40332.1, 0.00962397/step Wall: 40332.1, 0.00962397/step, 19.1036 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42854000 1934.2109 10329.7116 6928.2258 79.7245 -81691.7287 689.3883 0.0000 0.0000 24301.8965 -37428.5711 308.8317 -61730.4676 -37256.7368 308.7667 -38.2994 -9.0725 349027.4365 31.0874 31.2699 PRESSURE: 42854500 -137.636 137.075 268.973 137.075 514.367 -228.748 268.973 -228.748 -331.58 GPRESSURE: 42854500 86.6226 180.016 309.536 259.919 361.377 -211.508 109.282 -166.246 -406.038 PRESSAVG: 42854500 -27.6889 21.5056 6.71764 21.5056 13.5787 -15.8333 6.71764 -15.8333 7.24625 GPRESSAVG: 42854500 -28.8736 21.8525 8.67938 21.216 13.3071 -14.6878 6.74972 -16.49 7.12716 TIMING: 42854500 CPU: 40336.9, 0.00958946/step Wall: 40336.9, 0.00958946/step, 19.0337 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42854500 1900.1706 10421.5877 6868.5165 94.4987 -81513.2099 579.1550 0.0000 0.0000 24202.0810 -37447.2005 307.5632 -61649.2815 -37271.5787 307.9241 15.0501 13.9872 350158.8027 -2.2880 -2.8131 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 224.989 339.893 -226.822 339.893 389.315 -282.547 -226.822 -282.547 355.343 GPRESSURE: 42855000 345.583 269.694 -254.611 266.811 295.335 -177.297 -379.664 -373.597 346.012 PRESSAVG: 42855000 16.0138 8.86715 16.463 8.86715 38.9642 2.54267 16.463 2.54267 43.8266 GPRESSAVG: 42855000 14.6965 9.64071 17.5517 7.95106 36.8556 2.39607 18.3448 1.94411 45.6532 TIMING: 42855000 CPU: 40341.8, 0.00966579/step Wall: 40341.8, 0.00966579/step, 19.1839 hours remaining, 3938.921875 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: 42855000 1943.3498 10408.6190 6896.1058 97.7260 -81590.5597 730.1278 0.0000 0.0000 24401.6987 -37112.9326 310.1000 -61514.6313 -36927.7704 309.5713 323.2156 328.9765 349158.2296 32.9349 32.4018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42855000 LDB: ============= START OF LOAD BALANCING ============== 40346.8 LDB: ============== END OF LOAD BALANCING =============== 40346.8 LDB: =============== DONE WITH MIGRATION ================ 40346.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40347.2 LDB: Largest compute 2557 load 0.041575 is 12.6% of average load 0.329460 LDB: Average compute 0.012421 is 3.8% of average load 0.329460 LDB: TIME 40347.2 LOAD: AVG 0.32946 MAX 0.352095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40347.2 LOAD: AVG 0.32946 MAX 0.352095 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40347.2 LOAD: AVG 0.32946 MAX 0.348519 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40347.2 LDB: =============== DONE WITH MIGRATION ================ 40347.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42855500 665.712 145.509 -35.0464 145.509 477.694 -280.234 -35.0464 -280.234 297.235 GPRESSURE: 42855500 569.681 135.249 -98.419 122.55 561.499 -255.95 84.5641 -315.627 368.579 PRESSAVG: 42855500 -1.32427 -9.80489 23.0248 -9.80489 -23.0394 14.4763 23.0248 14.4763 18.6752 GPRESSAVG: 42855500 -1.7014 -11.2825 22.5815 -9.29613 -21.3959 14.8798 22.7453 13.4938 15.9969 TIMING: 42855500 CPU: 40346.5, 0.0095478/step Wall: 40346.5, 0.0095478/step, 18.9484 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42855500 1828.6906 10534.5629 6934.0998 94.3422 -81485.7396 823.8538 0.0000 0.0000 24429.5053 -36840.6849 310.4533 -61270.1902 -36663.0879 310.1101 480.2132 499.9195 348798.4371 -1.8961 -2.3668 PRESSURE: 42856000 -462.155 69.4173 53.547 69.4173 -132.259 -158.423 53.547 -158.423 -35.1332 GPRESSURE: 42856000 -418.469 -10.6156 44.1337 49.1291 5.884 -36.6639 43.8452 -199.556 -66.1962 PRESSAVG: 42856000 -33.1858 31.2444 -60.5659 31.2444 5.94735 17.8578 -60.5659 17.8578 0.737296 GPRESSAVG: 42856000 -33.3682 31.0915 -59.8509 32.0028 4.21902 18.3328 -62.0849 16.6553 1.45553 TIMING: 42856000 CPU: 40351.3, 0.00961233/step Wall: 40351.3, 0.00961233/step, 19.0751 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42856000 1955.4612 10419.1865 6953.0473 79.6728 -81293.2355 609.2564 0.0000 0.0000 24480.5553 -36796.0561 311.1021 -61276.6114 -36615.7558 311.1231 -209.8490 -159.5938 350377.7173 -8.8337 -9.2312 PRESSURE: 42856500 -396.512 190.524 149.422 190.524 834.075 -217.002 149.422 -217.002 115.986 GPRESSURE: 42856500 -384.383 45.8406 23.8089 73.3047 820.547 -51.2612 259.877 -223.654 113.736 PRESSAVG: 42856500 22.4477 30.2394 35.278 30.2394 36.4059 -26.7279 35.278 -26.7279 -15.3224 GPRESSAVG: 42856500 21.7702 28.709 36.1694 30.6428 38.2057 -26.4209 36.0305 -25.4636 -15.9145 TIMING: 42856500 CPU: 40356.1, 0.00956937/step Wall: 40356.1, 0.00956937/step, 18.9885 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42856500 1898.9154 10347.3698 6924.6805 102.8270 -81423.8859 653.6535 0.0000 0.0000 24546.0417 -36950.3980 311.9343 -61496.4397 -36763.6805 310.8820 184.5161 183.3001 348910.0275 14.5104 14.6872 LDB: ============= START OF LOAD BALANCING ============== 40362.2 LDB: ============== END OF LOAD BALANCING =============== 40362.2 LDB: =============== DONE WITH MIGRATION ================ 40362.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40362.5 LDB: Largest compute 78 load 0.041560 is 12.5% of average load 0.332334 LDB: Average compute 0.012472 is 3.8% of average load 0.332334 LDB: TIME 40362.6 LOAD: AVG 0.332334 MAX 0.358005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40362.6 LOAD: AVG 0.332334 MAX 0.358005 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40362.6 LOAD: AVG 0.332334 MAX 0.351717 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40362.6 LDB: =============== DONE WITH MIGRATION ================ 40362.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42857000 107.268 393.187 -55.5142 393.187 -306.895 -164.014 -55.5142 -164.014 -60.988 GPRESSURE: 42857000 132.824 241.492 94.2506 286.951 -345.977 -72.7737 -105.057 -158.249 -22.8154 PRESSAVG: 42857000 0.188743 11.5892 -3.96852 11.5892 -10.7759 30.5841 -3.96852 30.5841 8.3168 GPRESSAVG: 42857000 1.47005 11.5241 -3.22322 9.52349 -10.7051 31.6847 -4.48461 31.0019 6.50713 TIMING: 42857000 CPU: 40360.9, 0.00964039/step Wall: 40360.9, 0.00964039/step, 19.1281 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42857000 1875.7074 10480.2317 6910.7024 94.0646 -81313.6200 498.8125 0.0000 0.0000 24502.9822 -36951.1191 311.3871 -61454.1013 -36769.5838 310.2347 -86.8717 -78.6561 350029.3055 -0.7568 -0.9093 PRESSURE: 42857500 517.026 264.529 191.282 264.529 -168.522 -46.2638 191.282 -46.2638 12.7339 GPRESSURE: 42857500 541.559 42.4182 126.179 427.752 -49.9042 -130.418 285.036 14.3744 -1.84205 PRESSAVG: 42857500 -2.36214 -43.2537 28.2943 -43.2537 -86.085 28.0496 28.2943 28.0496 -2.5861 GPRESSAVG: 42857500 -3.19165 -42.9794 26.7796 -42.0257 -84.5149 28.8651 27.2597 29.2079 -2.27516 TIMING: 42857500 CPU: 40365.8, 0.0096517/step Wall: 40365.8, 0.0096517/step, 19.1492 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42857500 1942.5350 10409.9714 6956.6788 79.0691 -81319.0825 558.9760 0.0000 0.0000 24585.4736 -36786.3787 312.4354 -61371.8522 -36599.0972 310.3831 120.4127 163.2709 348591.7245 -30.3444 -29.9939 PRESSURE: 42858000 245.42 75.3898 326.758 75.3898 365.1 209.519 326.758 209.519 513.522 GPRESSURE: 42858000 328.565 7.80535 83.4163 273.585 397.057 122.141 254.505 123.263 471.952 PRESSAVG: 42858000 -2.32689 -27.9824 -12.4027 -27.9824 21.1459 11.7712 -12.4027 11.7712 25.9305 GPRESSAVG: 42858000 -1.97563 -27.3934 -13.3425 -28.1677 20.7731 11.1839 -12.2737 13.9984 24.7497 TIMING: 42858000 CPU: 40370.6, 0.00965785/step Wall: 40370.6, 0.00965785/step, 19.1601 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42858000 1890.1883 10443.0403 6869.8301 99.2709 -81411.3868 667.8565 0.0000 0.0000 24517.6663 -36923.5345 311.5737 -61441.2008 -36750.0081 311.4918 374.6809 399.1913 349281.9781 14.9165 14.5157 PRESSURE: 42858500 -355.982 -120.403 -274.618 -120.403 -235.659 149.322 -274.618 149.322 -45.0893 GPRESSURE: 42858500 -272.103 -266.933 -139.52 -239.199 -261.525 88.1831 -312.214 177.857 7.59414 PRESSAVG: 42858500 14.5063 55.2208 71.3971 55.2208 47.3316 37.2364 71.3971 37.2364 6.28015 GPRESSAVG: 42858500 15.6218 55.1215 70.8458 57.7236 47.8185 37.2945 70.7538 36.9207 6.17124 TIMING: 42858500 CPU: 40375.4, 0.00961314/step Wall: 40375.4, 0.00961314/step, 19.0701 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42858500 1876.3945 10413.7621 6954.1746 84.4866 -81384.7320 629.9863 0.0000 0.0000 24358.5477 -37067.3801 309.5516 -61425.9278 -36883.2770 309.5510 -212.2435 -175.3448 350705.9836 22.7060 23.2039 LDB: ============= START OF LOAD BALANCING ============== 40377.6 LDB: ============== END OF LOAD BALANCING =============== 40377.6 LDB: =============== DONE WITH MIGRATION ================ 40377.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40378 LDB: Largest compute 254 load 0.043291 is 13.1% of average load 0.330031 LDB: Average compute 0.012445 is 3.8% of average load 0.330031 LDB: TIME 40378 LOAD: AVG 0.330031 MAX 0.362676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40378 LOAD: AVG 0.330031 MAX 0.362676 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40378 LOAD: AVG 0.330031 MAX 0.348436 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40378 LDB: =============== DONE WITH MIGRATION ================ 40378 Info: useSync: 1 useProxySync: 0 PRESSURE: 42859000 789.212 258.639 -237.059 258.639 268.556 -19.1229 -237.059 -19.1229 128.199 GPRESSURE: 42859000 752.945 359.497 -338.146 235.271 287.34 -103.633 -197.29 -209.044 201.883 PRESSAVG: 42859000 41.0074 4.44648 42.0884 4.44648 29.5865 37.6728 42.0884 37.6728 13.5443 GPRESSAVG: 42859000 40.6622 5.38179 40.7967 1.88585 28.3765 37.0382 41.8825 38.0184 15.2312 TIMING: 42859000 CPU: 40380.2, 0.00962308/step Wall: 40380.2, 0.00962308/step, 19.0885 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42859000 1937.7155 10519.8386 6939.5089 89.7401 -81398.2354 705.5555 0.0000 0.0000 24374.1515 -36831.7254 309.7499 -61205.8768 -36646.2002 310.2308 395.3220 414.0561 350999.6381 28.0461 28.0900 PRESSURE: 42859500 -128.429 6.09171 -33.8835 6.09171 -0.34029 20.7088 -33.8835 20.7088 -132.975 GPRESSURE: 42859500 0.776387 -61.6711 -258.811 41.3478 -70.7683 -155.946 72.9013 82.7389 -127.517 PRESSAVG: 42859500 18.0256 7.39913 -3.49482 7.39913 19.9414 -18.2498 -3.49482 -18.2498 1.3095 GPRESSAVG: 42859500 18.6401 6.52265 -2.31133 7.90397 20.553 -17.1073 -3.63814 -19.8127 2.03238 TIMING: 42859500 CPU: 40385.1, 0.00969519/step Wall: 40385.1, 0.00969519/step, 19.2301 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42859500 1914.2898 10548.4161 6881.5198 82.4920 -81413.0577 631.2208 0.0000 0.0000 24325.7399 -37029.3794 309.1347 -61355.1193 -36856.0060 310.5451 -87.2481 -65.8365 351218.1720 13.0922 13.7418 WRITING COORDINATES TO DCD FILE AT STEP 42860000 WRITING COORDINATES TO RESTART FILE AT STEP 42860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42860000 -152.216 -203.594 -1.6622 -203.594 235.553 221.504 -1.6622 221.504 53.2536 GPRESSURE: 42860000 -144.389 -230.125 8.37648 -119.366 247.745 223.712 1.59923 89.6709 134.663 PRESSAVG: 42860000 48.1838 19.172 1.98276 19.172 -36.5736 37.614 1.98276 37.614 -0.604268 GPRESSAVG: 42860000 47.526 20.2144 1.93319 18.6445 -36.7817 37.4948 1.8421 39.4469 -0.208018 TIMING: 42860000 CPU: 40389.9, 0.00967128/step Wall: 40389.9, 0.00967128/step, 19.1814 hours remaining, 3938.921875 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: 42860000 1884.8006 10434.6489 6935.3644 92.9739 -81563.1591 685.4902 0.0000 0.0000 24633.8692 -36896.0119 313.0504 -61529.8811 -36716.0846 310.5259 45.5304 79.3397 349993.0211 3.6687 3.5121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42860000 LDB: ============= START OF LOAD BALANCING ============== 40393.1 LDB: ============== END OF LOAD BALANCING =============== 40393.1 LDB: =============== DONE WITH MIGRATION ================ 40393.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40393.4 LDB: Largest compute 2561 load 0.042790 is 13.0% of average load 0.330206 LDB: Average compute 0.012455 is 3.8% of average load 0.330206 LDB: TIME 40393.4 LOAD: AVG 0.330206 MAX 0.356505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40393.4 LOAD: AVG 0.330206 MAX 0.356505 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40393.4 LOAD: AVG 0.330206 MAX 0.349761 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40393.4 LDB: =============== DONE WITH MIGRATION ================ 40393.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42860500 -162.081 -98.6988 452.709 -98.6988 333.274 -356.737 452.709 -356.737 161.506 GPRESSURE: 42860500 -17.8255 28.6518 475.668 -178.097 353.847 -340.948 385.376 -539.892 30.7757 PRESSAVG: 42860500 19.2638 33.6499 -12.7336 33.6499 -18.4557 46.1501 -12.7336 46.1501 25.2069 GPRESSAVG: 42860500 18.682 34.8273 -13.9093 35.6274 -19.7202 48.0129 -11.906 45.0125 24.0562 TIMING: 42860500 CPU: 40394.7, 0.00963736/step Wall: 40394.7, 0.00963735/step, 19.1127 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42860500 1890.7674 10544.2460 6926.4515 82.6400 -81348.6066 662.3736 0.0000 0.0000 24529.6134 -36712.5147 311.7255 -61242.1281 -36537.0255 311.7539 110.8998 122.2657 351171.8800 8.6717 7.6726 PRESSURE: 42861000 798.513 -124.417 358.278 -124.417 -83.8435 480.747 358.278 480.747 120.583 GPRESSURE: 42861000 687.933 -45.9953 245.789 -104.73 -62.2402 484.764 153.867 280.426 201.884 PRESSAVG: 42861000 -16.7763 -0.00966918 15.5395 -0.00966919 39.6842 15.3764 15.5395 15.3764 -2.06911 GPRESSAVG: 42861000 -16.0163 0.842048 16.1155 -2.79397 37.4667 16.6411 13.9471 16.8853 0.521594 TIMING: 42861000 CPU: 40399.5, 0.00962609/step Wall: 40399.5, 0.00962609/step, 19.0891 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42861000 1847.3267 10533.9343 6922.5731 90.4459 -81325.0650 592.7877 0.0000 0.0000 24576.4257 -36761.5716 312.3204 -61337.9973 -36594.5142 311.2900 278.4173 275.8591 351212.3816 6.9463 7.3240 PRESSURE: 42861500 -254.292 259.338 78.5392 259.338 60.3624 -9.92239 78.5392 -9.92239 -501.659 GPRESSURE: 42861500 -142.984 122.711 107.502 274.31 66.2962 -38.2781 -107.659 56.5849 -537.671 PRESSAVG: 42861500 -0.619907 17.6113 38.0464 17.6113 7.36417 48.9398 38.0464 48.9398 14.5819 GPRESSAVG: 42861500 1.35606 16.9332 37.8523 17.5086 6.74981 48.6172 39.715 46.7595 14.4418 TIMING: 42861500 CPU: 40404.4, 0.00963563/step Wall: 40404.4, 0.00963563/step, 19.1067 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42861500 1881.5240 10402.6889 6924.7400 85.6573 -81277.7963 597.9420 0.0000 0.0000 24665.6086 -36719.6355 313.4538 -61385.2440 -36539.7594 311.5107 -231.8627 -204.7861 352567.9456 7.1087 7.5159 LDB: ============= START OF LOAD BALANCING ============== 40408.5 LDB: ============== END OF LOAD BALANCING =============== 40408.5 LDB: =============== DONE WITH MIGRATION ================ 40408.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40408.9 LDB: Largest compute 107 load 0.042531 is 12.8% of average load 0.332216 LDB: Average compute 0.012461 is 3.8% of average load 0.332216 LDB: TIME 40408.9 LOAD: AVG 0.332216 MAX 0.360313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40408.9 LOAD: AVG 0.332216 MAX 0.360313 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40408.9 LOAD: AVG 0.332216 MAX 0.351287 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40408.9 LDB: =============== DONE WITH MIGRATION ================ 40408.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42862000 337.587 110.335 405.449 110.335 -27.2988 -99.6499 405.449 -99.6499 633.54 GPRESSURE: 42862000 335.977 -49.2793 285.693 104.2 160.718 13.0581 110.895 -107.942 575.165 PRESSAVG: 42862000 69.2217 57.3843 48.4545 57.3843 -28.6094 -42.9913 48.4545 -42.9913 6.15858 GPRESSAVG: 42862000 67.9774 57.5223 47.7755 60.0361 -27.5541 -42.9621 47.5722 -45.1666 7.01961 TIMING: 42862000 CPU: 40409.2, 0.00968184/step Wall: 40409.2, 0.00968184/step, 19.1969 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42862000 1898.8945 10402.0361 6864.8263 98.3616 -81185.7181 578.0016 0.0000 0.0000 24399.3420 -36944.2560 310.0700 -61343.5980 -36767.9229 310.4719 314.6094 357.2866 349682.3180 15.5903 15.8143 PRESSURE: 42862500 -265.102 -148.693 342.957 -148.693 93.2098 15.2611 342.957 15.2611 316.594 GPRESSURE: 42862500 -343.851 45.4533 168.195 -276.909 314.78 129.939 110.659 -77.3188 222.621 PRESSAVG: 42862500 39.2871 3.36556 30.4022 3.36556 -14.3388 -9.37441 30.4022 -9.37441 3.30961 GPRESSAVG: 42862500 39.7781 4.33901 28.909 3.58312 -15.8958 -7.18893 32.4895 -10.6114 3.87848 TIMING: 42862500 CPU: 40414, 0.00961377/step Wall: 40414, 0.00961377/step, 19.0606 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42862500 1968.0151 10344.7856 6937.0060 93.0135 -81416.1883 813.5031 0.0000 0.0000 24522.3340 -36737.5311 311.6330 -61259.8651 -36558.6446 311.8375 48.2337 64.5167 351727.6893 9.4193 9.2536 PRESSURE: 42863000 -667.63 39.0409 -65.7396 39.0409 -338.052 -50.5438 -65.7396 -50.5438 -190.566 GPRESSURE: 42863000 -492.247 184.66 -94.0674 -15.8737 -273.688 -102.002 19.6289 -138.459 -285.594 PRESSAVG: 42863000 22.6962 -28.3092 4.71644 -28.3092 -20.3592 26.2346 4.71644 26.2346 -27.0412 GPRESSAVG: 42863000 24.1 -28.3245 6.91585 -29.7625 -18.8743 24.0004 2.91968 28.7076 -28.6727 TIMING: 42863000 CPU: 40418.8, 0.00955381/step Wall: 40418.8, 0.00955381/step, 18.9404 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42863000 1931.4451 10440.2322 6875.2714 77.8970 -81204.0215 514.0661 0.0000 0.0000 24472.6299 -36892.4798 311.0014 -61365.1097 -36720.4558 311.3228 -398.7493 -350.5094 350458.7205 -8.2347 -7.8157 LDB: ============= START OF LOAD BALANCING ============== 40423.8 LDB: ============== END OF LOAD BALANCING =============== 40423.8 LDB: =============== DONE WITH MIGRATION ================ 40423.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40424.2 LDB: Largest compute 2514 load 0.042696 is 12.9% of average load 0.329847 LDB: Average compute 0.012453 is 3.8% of average load 0.329847 LDB: TIME 40424.2 LOAD: AVG 0.329847 MAX 0.356854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40424.2 LOAD: AVG 0.329847 MAX 0.356854 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40424.2 LOAD: AVG 0.329847 MAX 0.347863 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40424.2 LDB: =============== DONE WITH MIGRATION ================ 40424.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42863500 -197.655 228.157 138.746 228.157 441.047 -174.318 138.746 -174.318 474.624 GPRESSURE: 42863500 -128.66 28.0238 -2.10654 87.331 512.615 -134.756 -157.201 -166.781 420.866 PRESSAVG: 42863500 32.7394 13.1752 -7.54269 13.1752 -2.9194 16.9076 -7.54269 16.9076 17.446 GPRESSAVG: 42863500 32.1375 15.8932 -7.07198 13.8643 -1.93059 16.8873 -7.37536 17.3723 16.6939 TIMING: 42863500 CPU: 40423.6, 0.00962174/step Wall: 40423.6, 0.00962174/step, 19.0738 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42863500 1871.6509 10293.6615 6910.5455 89.0996 -81401.6678 855.7163 0.0000 0.0000 24429.0989 -36951.8950 310.4482 -61380.9939 -36766.9558 310.5765 239.3387 268.2737 352172.2906 15.7553 15.6336 PRESSURE: 42864000 -748.849 -127.681 -80.954 -127.681 -455.046 58.4028 -80.954 58.4028 -464.702 GPRESSURE: 42864000 -735.53 -243.088 -56.4497 -210.808 -323.909 104.841 -239.268 159.712 -532.073 PRESSAVG: 42864000 -7.65554 22.9562 -8.20058 22.9562 32.2714 26.793 -8.20058 26.793 4.75033 GPRESSAVG: 42864000 -8.33725 20.9023 -7.95599 22.3057 32.6949 25.9446 -6.5441 29.0551 5.84624 TIMING: 42864000 CPU: 40428.4, 0.0095692/step Wall: 40428.4, 0.0095692/step, 18.9683 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42864000 1869.2061 10331.4121 6903.4046 92.3929 -80979.5429 361.3490 0.0000 0.0000 24355.7517 -37066.0263 309.5161 -61421.7780 -36884.4850 310.1768 -556.1989 -530.5039 351769.3340 9.7887 10.0680 PRESSURE: 42864500 -212.635 -84.9104 72.5742 -84.9104 -209.225 -114.684 72.5742 -114.684 -178.334 GPRESSURE: 42864500 -62.5175 -32.1726 245.883 36.4372 -215.123 26.9332 -24.0176 30.2455 -206.143 PRESSAVG: 42864500 1.59282 -13.7172 32.1937 -13.7172 57.8182 22.5369 32.1937 22.5369 2.1583 GPRESSAVG: 42864500 0.63577 -11.6233 31.5928 -13.9376 57.9789 22.3763 30.8299 23.8796 1.75578 TIMING: 42864500 CPU: 40433.2, 0.00958795/step Wall: 40433.2, 0.00958795/step, 19.0041 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42864500 1889.3712 10427.3650 6867.0229 91.9321 -81307.2199 516.8776 0.0000 0.0000 24368.6687 -37145.9824 309.6802 -61514.6511 -36968.9536 309.6580 -200.0645 -161.2610 350617.6925 20.5231 20.1235 LDB: ============= START OF LOAD BALANCING ============== 40439.2 LDB: ============== END OF LOAD BALANCING =============== 40439.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40439.2 LDB: ============= START OF LOAD BALANCING ============== 40439.6 LDB: Largest compute 77 load 0.040699 is 12.3% of average load 0.331468 LDB: Average compute 0.012500 is 3.8% of average load 0.331468 LDB: TIME 40439.6 LOAD: AVG 0.331468 MAX 0.35459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40439.6 LOAD: AVG 0.331468 MAX 0.35459 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40439.6 LOAD: AVG 0.331468 MAX 0.350045 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40439.6 LDB: =============== DONE WITH MIGRATION ================ 40439.6 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 PRESSURE: 42865000 -189.847 66.3069 111.852 66.3069 153.516 -99.7384 111.852 -99.7384 682.394 GPRESSURE: 42865000 -89.9044 113.341 136.01 210.966 115.412 59.1567 133.518 -291.609 672.704 PRESSAVG: 42865000 59.6206 52.9886 60.7542 52.9886 -37.6617 -0.129857 60.7542 -0.129857 34.6163 GPRESSAVG: 42865000 59.8433 53.2903 61.4157 53.4054 -39.3811 2.21182 61.9943 -1.069 33.1816 TIMING: 42865000 CPU: 40438, 0.00968846/step Wall: 40438, 0.00968846/step, 19.202 hours remaining, 3938.921875 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: 42865000 1877.3528 10432.5935 6928.9410 90.4046 -81205.8550 430.0342 0.0000 0.0000 24511.5109 -36935.0180 311.4955 -61446.5289 -36753.3635 309.8579 215.3545 232.7369 350708.0129 18.8584 17.8813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42865000 WRITING VELOCITIES TO RESTART FILE AT STEP 42865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42865500 -375.46 -189.168 -73.618 -189.168 -915.845 133.888 -73.618 133.888 -100.915 GPRESSURE: 42865500 -404.868 -176.171 -58.0907 -133.813 -728.715 140.59 -25.9116 86.947 -277.195 PRESSAVG: 42865500 87.9467 -5.75835 15.6592 -5.75835 -74.2319 -35.1318 15.6592 -35.1318 36.3577 GPRESSAVG: 42865500 88.7803 -7.12489 15.2785 -3.63675 -74.1533 -35.9489 16.0619 -34.8319 37.192 TIMING: 42865500 CPU: 40442.8, 0.00965879/step Wall: 40442.8, 0.00965879/step, 19.1418 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42865500 1847.8376 10382.4471 6943.0496 90.1384 -81283.7812 522.6336 0.0000 0.0000 24343.4075 -37154.2673 309.3592 -61497.6749 -36977.2660 309.4890 -464.0734 -470.2594 351882.7841 16.6908 17.2730 PRESSURE: 42866000 567.457 -136.872 -191.476 -136.872 -358.1 24.2955 -191.476 24.2955 314.835 GPRESSURE: 42866000 627.078 3.84587 -126.876 -88.6261 -354.938 21.0509 -282.104 -19.2911 340.18 PRESSAVG: 42866000 -10.0167 -2.98885 2.48913 -2.98885 -4.40525 -42.2391 2.48913 -42.2391 0.86928 GPRESSAVG: 42866000 -11.5866 -2.19378 4.08452 -5.03872 -4.69284 -40.4185 1.55597 -41.4566 0.771141 TIMING: 42866000 CPU: 40447.6, 0.00958706/step Wall: 40447.6, 0.00958706/step, 18.9984 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42866000 1917.4449 10421.8523 6906.2241 91.8059 -81528.0328 566.2755 0.0000 0.0000 24536.6167 -37087.8134 311.8145 -61624.4301 -36903.4415 309.3530 174.7309 204.1067 349321.5734 -4.5176 -5.1694 PRESSURE: 42866500 -572.526 -114.467 140.283 -114.467 -230.332 44.9016 140.283 44.9016 -323.194 GPRESSURE: 42866500 -581.715 59.905 39.8358 -159.114 -195.842 18.8341 40.7784 24.9949 -288.942 PRESSAVG: 42866500 -40.2668 -8.00035 26.353 -8.00035 21.2887 -46.6047 26.353 -46.6047 -42.7983 GPRESSAVG: 42866500 -38.1139 -5.78911 25.5702 -11.7217 19.5732 -48.0086 25.6196 -44.9508 -44.0608 TIMING: 42866500 CPU: 40452.4, 0.00960896/step Wall: 40452.4, 0.00960896/step, 19.0404 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42866500 1968.1455 10472.4025 6890.5583 88.7998 -81369.9203 423.7155 0.0000 0.0000 24274.6157 -37251.6830 308.4850 -61526.2987 -37075.3706 309.8625 -375.3505 -355.4996 350392.7428 -20.5922 -20.8672 LDB: ============= START OF LOAD BALANCING ============== 40454.6 LDB: ============== END OF LOAD BALANCING =============== 40454.6 LDB: =============== DONE WITH MIGRATION ================ 40454.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40455 LDB: Largest compute 77 load 0.042751 is 12.9% of average load 0.330397 LDB: Average compute 0.012491 is 3.8% of average load 0.330397 LDB: TIME 40455 LOAD: AVG 0.330397 MAX 0.353839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40455 LOAD: AVG 0.330397 MAX 0.353839 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40455 LOAD: AVG 0.330397 MAX 0.349728 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40455 LDB: =============== DONE WITH MIGRATION ================ 40455 Info: useSync: 1 useProxySync: 0 PRESSURE: 42867000 452.353 31.1686 -117.064 31.1686 -521.402 -225.907 -117.064 -225.907 -494.941 GPRESSURE: 42867000 308.495 -14.7672 -129.106 134.213 -424.104 -275.71 -85.2353 -164.338 -316.939 PRESSAVG: 42867000 -8.46361 -15.4936 47.6785 -15.4936 19.2273 25.9708 47.6785 25.9708 15.5167 GPRESSAVG: 42867000 -10.3029 -16.9369 47.7317 -15.4697 19.8882 24.8367 48.7494 24.1016 15.6618 TIMING: 42867000 CPU: 40457.3, 0.00969815/step Wall: 40457.3, 0.00969815/step, 19.2158 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42867000 1842.7746 10483.3186 6888.8560 103.9353 -81252.2232 456.9927 0.0000 0.0000 24465.7838 -37010.5622 310.9144 -61476.3460 -36829.5861 310.5765 -187.9965 -144.1823 350250.3881 8.7601 8.4157 PRESSURE: 42867500 -370.309 17.8778 241.747 17.8778 -87.23 74.1832 241.747 74.1832 335.046 GPRESSURE: 42867500 -370.561 88.8349 220.919 205.118 24.7949 26.9176 229.768 -52.1184 341.471 PRESSAVG: 42867500 -37.5891 -19.312 -12.0538 -19.312 30.229 -60.9712 -12.0538 -60.9712 24.3813 GPRESSAVG: 42867500 -38.4082 -17.6845 -12.9275 -19.7613 29.5896 -58.7399 -10.2164 -62.2588 24.0093 TIMING: 42867500 CPU: 40462.1, 0.00968/step Wall: 40462.1, 0.00968/step, 19.1785 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42867500 1878.9183 10382.9511 6926.9089 89.1054 -81518.9592 677.2995 0.0000 0.0000 24436.0133 -37127.7627 310.5360 -61563.7760 -36940.6944 310.1184 -40.8311 -1.4317 349270.6136 5.6737 5.0636 PRESSURE: 42868000 595.04 -93.6895 -146.878 -93.6895 123.784 97.6092 -146.878 97.6092 -32.3026 GPRESSURE: 42868000 491.106 -131.925 -41.3529 -151.241 341.632 31.3141 -41.6988 35.5141 -148.427 PRESSAVG: 42868000 -34.8526 -1.56002 -9.98876 -1.56002 39.5449 -25.7133 -9.98876 -25.7133 -4.73234 GPRESSAVG: 42868000 -36.8722 -1.07064 -8.98522 -0.0595956 40.4507 -26.0239 -11.8788 -26.2447 -4.00342 TIMING: 42868000 CPU: 40467, 0.00967776/step Wall: 40467, 0.00967776/step, 19.1727 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42868000 1958.1796 10514.4066 6937.1690 69.8869 -81437.0973 509.8122 0.0000 0.0000 24373.0581 -37074.5849 309.7360 -61447.6431 -36899.9548 310.7788 228.8403 228.1039 348212.2291 -0.0133 -0.1416 LDB: ============= START OF LOAD BALANCING ============== 40470.1 LDB: ============== END OF LOAD BALANCING =============== 40470.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40470.1 LDB: ============= START OF LOAD BALANCING ============== 40470.5 LDB: Largest compute 77 load 0.045059 is 13.6% of average load 0.331075 LDB: Average compute 0.012482 is 3.8% of average load 0.331075 LDB: TIME 40470.5 LOAD: AVG 0.331075 MAX 0.358365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40470.5 LOAD: AVG 0.331075 MAX 0.358365 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40470.5 LOAD: AVG 0.331075 MAX 0.350409 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40470.5 LDB: =============== DONE WITH MIGRATION ================ 40470.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42868500 -503.72 2.33181 68.7756 2.33181 -640.333 183.761 68.7756 183.761 -439.667 GPRESSURE: 42868500 -538.04 -160.971 4.22225 225.872 -611.922 142.988 227.471 290.93 -352.782 PRESSAVG: 42868500 -14.2722 30.1898 10.3197 30.1898 -18.3011 -13.2546 10.3197 -13.2546 -23.0768 GPRESSAVG: 42868500 -13.6699 28.0868 9.71099 29.4988 -16.6081 -13.6312 13.1172 -10.5243 -22.4536 TIMING: 42868500 CPU: 40471.8, 0.00976033/step Wall: 40471.8, 0.00976032/step, 19.3349 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42868500 1942.4321 10373.4102 6920.9393 86.0933 -81352.4954 681.8811 0.0000 0.0000 24391.8839 -36955.8555 309.9752 -61347.7393 -36780.1297 310.8843 -527.9065 -500.9145 350415.9202 -18.5500 -17.5772 PRESSURE: 42869000 -589.551 74.061 -175.718 74.061 136.47 -130.601 -175.718 -130.601 -407.792 GPRESSURE: 42869000 -476.481 4.7637 -134.162 116.675 58.2256 -166.324 -298.678 -197.528 -383.654 PRESSAVG: 42869000 -20.1552 19.803 -30.6964 19.803 -31.4374 -14.1269 -30.6964 -14.1269 -3.40456 GPRESSAVG: 42869000 -21.1978 20.1165 -27.8228 20.641 -33.5106 -13.3811 -34.2892 -15.9448 -2.56928 TIMING: 42869000 CPU: 40476.7, 0.00972221/step Wall: 40476.7, 0.00972221/step, 19.2581 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42869000 1983.2808 10511.1697 6863.2350 101.9946 -81595.3280 666.3731 0.0000 0.0000 24408.1725 -37061.1023 310.1822 -61469.2748 -36881.3465 310.5865 -286.9573 -267.3030 349872.2373 -18.3324 -19.0926 PRESSURE: 42869500 -93.2128 -125.862 -746.989 -125.862 368.317 -167.072 -746.989 -167.072 -153.037 GPRESSURE: 42869500 129.713 -226.337 -606.443 -79.2868 375.097 -177.734 -777.469 -128.383 -288.503 PRESSAVG: 42869500 22.8168 -1.75277 28.0308 -1.75277 56.1185 32.4544 28.0308 32.4544 25.2707 GPRESSAVG: 42869500 24.5002 -0.538761 27.6997 -0.868178 58.0657 34.1543 29.7317 31.299 24.4889 TIMING: 42869500 CPU: 40481.5, 0.00962878/step Wall: 40481.5, 0.00962878/step, 19.0717 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42869500 1863.8951 10481.2432 6885.2838 81.9152 -81462.2940 668.9078 0.0000 0.0000 24159.3902 -37321.6588 307.0207 -61481.0490 -37149.7588 310.5738 40.6893 72.1021 350032.7109 34.7354 35.6849 LDB: ============= START OF LOAD BALANCING ============== 40485.7 LDB: ============== END OF LOAD BALANCING =============== 40485.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40485.7 LDB: ============= START OF LOAD BALANCING ============== 40486 LDB: Largest compute 2527 load 0.041858 is 12.7% of average load 0.328904 LDB: Average compute 0.012433 is 3.8% of average load 0.328904 LDB: TIME 40486 LOAD: AVG 0.328904 MAX 0.354086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40486 LOAD: AVG 0.328904 MAX 0.354086 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40486 LOAD: AVG 0.328904 MAX 0.347428 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40486 LDB: =============== DONE WITH MIGRATION ================ 40486.1 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 PRESSURE: 42870000 -185.65 295.566 196.087 295.566 120.844 79.3825 196.087 79.3825 144.619 GPRESSURE: 42870000 -140.696 234.678 21.6859 291.803 75.4611 -36.4005 95.2913 7.53514 174.738 PRESSAVG: 42870000 29.7649 14.2206 -6.21955 14.2206 2.27339 -91.0547 -6.21955 -91.0547 10.7524 GPRESSAVG: 42870000 30.0587 14.8598 -6.19159 14.7503 1.01811 -92.0547 -6.20284 -88.3604 11.2149 TIMING: 42870000 CPU: 40486.4, 0.0096699/step Wall: 40486.4, 0.0096699/step, 19.1518 hours remaining, 3938.921875 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: 42870000 1896.8860 10375.0027 6984.1433 80.5108 -81653.0230 687.5159 0.0000 0.0000 24291.8546 -37337.1097 308.7040 -61628.9643 -37157.1437 309.2453 26.6043 36.5010 349968.3376 14.2636 14.0972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42870000 WRITING VELOCITIES TO RESTART FILE AT STEP 42870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42870500 45.3589 9.52519 425.372 9.52519 566.786 41.4588 425.372 41.4588 -370.199 GPRESSURE: 42870500 -4.47459 44.2101 379.323 -188.117 596.112 119.313 293.916 16.9576 -244.903 PRESSAVG: 42870500 -17.5348 71.3313 -41.3179 71.3313 1.64203 -28.5118 -41.3179 -28.5118 -6.3208 GPRESSAVG: 42870500 -18.3094 71.9129 -41.2826 72.2658 0.322007 -30.1106 -42.1485 -28.5343 -5.58003 TIMING: 42870500 CPU: 40491.3, 0.00986327/step Wall: 40491.3, 0.00986327/step, 19.5334 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42870500 1950.0003 10230.7697 6872.7386 79.6263 -81417.7115 648.6720 0.0000 0.0000 24346.7936 -37289.1109 309.4022 -61635.9046 -37119.6531 309.0991 80.6485 115.5781 351055.2926 -7.4045 -7.8558 PRESSURE: 42871000 -141.052 -48.3741 -57.6717 -48.3741 570.499 -101.662 -57.6717 -101.662 821.35 GPRESSURE: 42871000 38.6775 -107.752 -124.973 66.6439 612.321 -26.407 2.78492 -314.841 732.13 PRESSAVG: 42871000 -37.4752 28.9706 -40.3679 28.9706 32.6888 -34.91 -40.3679 -34.91 -16.1996 GPRESSAVG: 42871000 -36.9865 30.3134 -41.1312 28.4752 33.1832 -34.4718 -38.9776 -37.6166 -15.3145 TIMING: 42871000 CPU: 40496.1, 0.00970155/step Wall: 40496.1, 0.00970155/step, 19.2118 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42871000 1895.7870 10340.9160 6882.2781 87.9294 -81540.5472 736.3444 0.0000 0.0000 24290.1886 -37307.1037 308.6829 -61597.2923 -37116.9336 309.0571 416.9322 461.0430 348638.4078 -6.9953 -6.3726 LDB: ============= START OF LOAD BALANCING ============== 40501.2 LDB: ============== END OF LOAD BALANCING =============== 40501.2 LDB: =============== DONE WITH MIGRATION ================ 40501.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40501.6 LDB: Largest compute 77 load 0.043959 is 13.3% of average load 0.330545 LDB: Average compute 0.012509 is 3.8% of average load 0.330545 LDB: TIME 40501.6 LOAD: AVG 0.330545 MAX 0.356008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40501.6 LOAD: AVG 0.330545 MAX 0.356008 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40501.6 LOAD: AVG 0.330545 MAX 0.349969 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40501.7 LDB: =============== DONE WITH MIGRATION ================ 40501.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42871500 14.9396 160.936 547.269 160.936 142.092 158.57 547.269 158.57 -107.096 GPRESSURE: 42871500 -12.1716 136.408 417.15 173.631 221.723 183.542 245.123 407.322 -25.8634 PRESSAVG: 42871500 -38.7395 28.2989 55.1874 28.2989 56.6568 -22.1141 55.1874 -22.1141 4.32465 GPRESSAVG: 42871500 -39.0675 27.8144 57.2659 24.7035 54.4483 -22.8121 53.1288 -21.4554 5.55076 TIMING: 42871500 CPU: 40501, 0.00974516/step Wall: 40501, 0.00974516/step, 19.2968 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42871500 1884.4513 10411.4203 6892.2280 84.5483 -81597.3501 627.9292 0.0000 0.0000 24333.2647 -37363.5083 309.2303 -61696.7730 -37191.4123 308.6763 16.6455 61.2294 348578.4868 7.4140 6.9772 PRESSURE: 42872000 -120.481 409.266 -29.1548 409.266 198.182 -15.7638 -29.1548 -15.7638 268.183 GPRESSURE: 42872000 85.0165 379.151 78.7849 247.228 210.226 37.2267 -144.899 -181.57 58.6928 PRESSAVG: 42872000 -90.3077 62.676 -0.306176 62.676 2.70491 7.86372 -0.306176 7.86372 -9.59193 GPRESSAVG: 42872000 -89.5912 64.7893 -1.2236 65.0147 4.40895 6.34472 0.89792 6.64501 -11.1742 TIMING: 42872000 CPU: 40505.8, 0.00961926/step Wall: 40505.8, 0.00961926/step, 19.0461 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42872000 1934.7082 10358.5991 6914.9206 83.0538 -81439.4356 734.1642 0.0000 0.0000 24475.2102 -36938.7795 311.0342 -61413.9897 -36766.5399 308.7669 115.2944 117.9785 350049.3534 -32.3982 -32.1188 PRESSURE: 42872500 -104.436 -254.637 137.011 -254.637 -180.779 -294.706 137.011 -294.706 -345.769 GPRESSURE: 42872500 -221.624 -161.174 94.2971 -203.182 -177.43 -327.203 148.186 -222.147 -295.055 PRESSAVG: 42872500 -23.6423 11.5635 12.1867 11.5635 73.2202 -19.9011 12.1867 -19.9011 13.5803 GPRESSAVG: 42872500 -23.4778 11.4846 14.4601 10.4421 72.4496 -19.6177 13.0711 -21.6173 13.8637 TIMING: 42872500 CPU: 40510.7, 0.00970689/step Wall: 40510.7, 0.00970689/step, 19.2183 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42872500 1903.4839 10533.8648 6885.0305 85.1833 -81292.4452 490.8979 0.0000 0.0000 24440.1194 -36953.8654 310.5882 -61393.9848 -36767.5869 311.3185 -210.3284 -231.3698 350557.3134 21.0527 20.9452 LDB: ============= START OF LOAD BALANCING ============== 40516.7 LDB: ============== END OF LOAD BALANCING =============== 40516.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40516.7 LDB: ============= START OF LOAD BALANCING ============== 40517.1 LDB: Largest compute 2514 load 0.044172 is 13.4% of average load 0.330196 LDB: Average compute 0.012439 is 3.8% of average load 0.330196 LDB: TIME 40517.1 LOAD: AVG 0.330196 MAX 0.353764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40517.1 LOAD: AVG 0.330196 MAX 0.353764 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40517.1 LOAD: AVG 0.330196 MAX 0.349775 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40517.1 LDB: =============== DONE WITH MIGRATION ================ 40517.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42873000 -173.218 -75.8768 -101.981 -75.8768 8.50405 315.65 -101.981 315.65 -130.247 GPRESSURE: 42873000 -202.046 -82.5142 -227.25 122.711 127.375 200.2 -26.6353 322.188 -128.11 PRESSAVG: 42873000 -28.3708 11.6171 -47.1386 11.6171 -15.0007 6.41097 -47.1386 6.41097 -19.3406 GPRESSAVG: 42873000 -27.6805 11.7915 -46.151 10.6473 -15.5348 4.98257 -48.8623 8.68617 -16.8507 TIMING: 42873000 CPU: 40515.5, 0.00967482/step Wall: 40515.5, 0.00967482/step, 19.1535 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42873000 1917.0020 10478.1981 6876.5445 90.2587 -81509.5055 617.6676 0.0000 0.0000 24544.2954 -36985.5393 311.9121 -61529.8347 -36796.7031 311.4692 -98.3202 -67.5938 351033.3518 -20.9040 -20.0220 PRESSURE: 42873500 100.313 -41.2033 177.65 -41.2033 -123.954 -52.026 177.65 -52.026 360.165 GPRESSURE: 42873500 226.437 -14.0453 166.677 8.26396 -153.736 -1.56777 236.733 -139.21 244.451 PRESSAVG: 42873500 15.8644 23.6675 -32.2942 23.6675 19.5817 -36.5949 -32.2942 -36.5949 11.7206 GPRESSAVG: 42873500 14.4124 24.5608 -34.3926 24.8476 20.8763 -37.019 -30.7121 -36.4541 10.2753 TIMING: 42873500 CPU: 40520.4, 0.00969763/step Wall: 40520.4, 0.00969763/step, 19.1973 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42873500 1840.6368 10492.1901 6890.0396 84.8712 -81267.9332 455.3974 0.0000 0.0000 24305.3938 -37199.4043 308.8761 -61504.7981 -37019.2094 309.8419 112.1748 105.7174 350784.5042 15.7222 15.1880 PRESSURE: 42874000 52.0442 272.562 439.665 272.562 318.579 135.79 439.665 135.79 22.2234 GPRESSURE: 42874000 264.293 169.185 305.22 161.62 235.679 154.189 414.939 293.674 -82.3536 PRESSAVG: 42874000 -87.2071 15.3605 -36.5566 15.3605 74.251 21.7825 -36.5566 21.7825 -13.5969 GPRESSAVG: 42874000 -84.9588 15.9654 -36.3326 16.3008 73.9182 23.6078 -34.8514 22.1487 -13.0878 TIMING: 42874000 CPU: 40525.2, 0.00968372/step Wall: 40525.2, 0.00968372/step, 19.1684 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42874000 1916.2456 10381.4207 6877.1105 78.4559 -81938.4680 987.8170 0.0000 0.0000 24254.2478 -37443.1704 308.2261 -61697.4182 -37274.1554 309.1583 130.9488 139.2061 349156.1587 -8.8510 -8.0428 PRESSURE: 42874500 37.9414 -36.7418 -54.1056 -36.7418 174.096 118.442 -54.1056 118.442 -90.6617 GPRESSURE: 42874500 55.8467 24.2893 -81.2484 -30.0767 187.582 219.167 -90.5946 66.1381 -92.3606 PRESSAVG: 42874500 -0.33528 32.9065 57.3655 32.9065 24.4572 -0.762394 57.3655 -0.762394 14.3065 GPRESSAVG: 42874500 -0.859603 31.7035 57.3628 29.6166 23.9016 -0.760207 53.971 -2.23006 13.5952 TIMING: 42874500 CPU: 40530.1, 0.00975985/step Wall: 40530.1, 0.00975984/step, 19.3177 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42874500 1918.8420 10392.4377 6869.5312 85.0242 -81788.2763 869.5698 0.0000 0.0000 24273.6957 -37379.1758 308.4733 -61652.8714 -37197.0674 309.7698 40.4585 50.3561 350439.5945 12.8095 12.2124 LDB: ============= START OF LOAD BALANCING ============== 40532.3 LDB: ============== END OF LOAD BALANCING =============== 40532.3 LDB: =============== DONE WITH MIGRATION ================ 40532.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40532.7 LDB: Largest compute 2514 load 0.041333 is 12.5% of average load 0.329697 LDB: Average compute 0.012475 is 3.8% of average load 0.329697 LDB: TIME 40532.7 LOAD: AVG 0.329697 MAX 0.35281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40532.7 LOAD: AVG 0.329697 MAX 0.35281 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40532.7 LOAD: AVG 0.329697 MAX 0.349246 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40532.7 LDB: =============== DONE WITH MIGRATION ================ 40532.7 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 646.477 153.12 384.038 153.12 -16.7155 101.455 384.038 101.455 34.0268 GPRESSURE: 42875000 612.243 16.2592 417.434 205.657 52.9582 -40.8137 145.68 170.807 60.9224 PRESSAVG: 42875000 -23.4793 -22.9914 11.9472 -22.9914 -9.27348 18.0221 11.9472 18.0221 15.5503 GPRESSAVG: 42875000 -23.4284 -22.7899 13.1258 -21.0927 -7.71114 16.116 9.08534 16.0467 14.1039 TIMING: 42875000 CPU: 40535, 0.00974916/step Wall: 40535, 0.00974916/step, 19.2952 hours remaining, 3938.921875 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: 42875000 1872.0689 10429.6033 6880.0950 92.5088 -81866.7951 855.4821 0.0000 0.0000 24329.2041 -37407.8328 309.1787 -61737.0369 -37222.7468 308.7628 221.2628 242.0412 350841.7086 -5.7342 -5.6785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42875000 PRESSURE: 42875500 445.519 53.8343 -91.2834 53.8343 408.737 154.049 -91.2834 154.049 4.51302 GPRESSURE: 42875500 453.067 -57.3766 -107.389 65.6971 278.212 192.471 -153.327 -99.2668 180.75 PRESSAVG: 42875500 -7.23457 25.3822 6.1512 25.3822 27.3567 -3.34968 6.1512 -3.34968 16.8337 GPRESSAVG: 42875500 -7.08705 26.9982 3.83157 24.0543 27.5636 -3.24575 7.12734 -2.41444 17.3125 TIMING: 42875500 CPU: 40539.8, 0.0096355/step Wall: 40539.8, 0.0096355/step, 19.0689 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42875500 1909.0283 10365.3514 6915.4977 87.8144 -81745.1004 796.0245 0.0000 0.0000 24452.6273 -37218.7568 310.7472 -61671.3841 -37034.0906 309.7105 286.2563 304.0096 350417.3812 12.3186 12.5964 PRESSURE: 42876000 242.205 -132.479 -138.968 -132.479 292.77 -212.263 -138.968 -212.263 605.195 GPRESSURE: 42876000 197.73 -175.362 -245.123 -33.2884 481.122 -139.221 -102.883 -288.327 585.693 PRESSAVG: 42876000 23.877 -19.2453 -22.2574 -19.2453 -29.4563 -49.8865 -22.2574 -49.8865 3.25334 GPRESSAVG: 42876000 23.1646 -18.74 -21.7941 -19.7246 -29.2942 -50.9224 -22.6144 -49.0457 3.92444 TIMING: 42876000 CPU: 40544.6, 0.00969666/step Wall: 40544.6, 0.00969666/step, 19.1886 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42876000 1889.6456 10457.3516 6859.5450 99.0139 -81315.5427 652.8590 0.0000 0.0000 24251.3524 -37105.7754 308.1893 -61357.1278 -36941.1818 310.3351 380.0568 421.5152 350057.9147 -0.7753 -0.7351 LDB: ============= START OF LOAD BALANCING ============== 40547.8 LDB: ============== END OF LOAD BALANCING =============== 40547.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40547.8 LDB: ============= START OF LOAD BALANCING ============== 40548.2 LDB: Largest compute 2463 load 0.041043 is 12.5% of average load 0.329390 LDB: Average compute 0.012453 is 3.8% of average load 0.329390 LDB: TIME 40548.2 LOAD: AVG 0.32939 MAX 0.349229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40548.2 LOAD: AVG 0.32939 MAX 0.349229 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40548.2 LOAD: AVG 0.32939 MAX 0.347411 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40548.2 LDB: =============== DONE WITH MIGRATION ================ 40548.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42876500 -298.46 17.1332 42.2916 17.1332 -773.278 -278.574 42.2916 -278.574 -102.158 GPRESSURE: 42876500 -330.504 -47.9438 -69.9178 -32.9193 -779.619 -204.32 207.522 -175.414 5.345 PRESSAVG: 42876500 -1.17519 -47.222 20.5019 -47.222 33.7792 -43.4362 20.5019 -43.4362 11.7016 GPRESSAVG: 42876500 -0.811218 -45.8745 20.1115 -48.2963 33.8688 -44.338 22.2899 -45.2166 11.6994 TIMING: 42876500 CPU: 40549.5, 0.00967689/step Wall: 40549.5, 0.00967689/step, 19.1482 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42876500 1899.7013 10487.3289 6849.4412 95.0535 -81108.1664 309.0990 0.0000 0.0000 24257.1871 -37210.3555 308.2635 -61467.5425 -37041.7952 309.8491 -391.2989 -368.2593 350887.8483 14.7685 14.9190 PRESSURE: 42877000 -660.826 55.6042 -138.19 55.6042 -393.762 -123.263 -138.19 -123.263 604.618 GPRESSURE: 42877000 -544.803 121.475 -151.431 166.25 -389.756 13.6252 -231.145 5.37274 509.308 PRESSAVG: 42877000 -60.2678 1.8594 2.01246 1.8594 73.3356 -1.45401 2.01246 -1.45401 44.5105 GPRESSAVG: 42877000 -59.958 0.687886 0.983631 3.68574 73.3838 -1.76338 -0.827105 -0.705398 43.8813 TIMING: 42877000 CPU: 40554.3, 0.00966572/step Wall: 40554.3, 0.00966572/step, 19.1247 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42877000 1919.6885 10372.6023 6899.8739 94.0418 -81369.2029 613.1705 0.0000 0.0000 24412.2747 -37057.5512 310.2344 -61469.8259 -36873.8803 309.4457 -149.9900 -141.7501 350670.4609 19.1928 19.1024 PRESSURE: 42877500 -673.669 138.806 -25.6646 138.806 94.0404 -69.0039 -25.6646 -69.0039 -278.51 GPRESSURE: 42877500 -523.533 65.5841 -195.052 128.223 65.1104 -32.1454 100.421 -82.7511 -318.495 PRESSAVG: 42877500 2.061 -28.8736 -52.798 -28.8736 21.5704 14.6303 -52.798 14.6303 15.5871 GPRESSAVG: 42877500 1.02283 -28.0877 -52.8673 -32.5758 21.0171 15.2671 -52.2798 14.2374 16.463 TIMING: 42877500 CPU: 40559.1, 0.00967383/step Wall: 40559.1, 0.00967383/step, 19.1394 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42877500 1917.2293 10446.9917 6920.7169 89.9086 -81569.2221 646.0410 0.0000 0.0000 24245.5231 -37302.8115 308.1153 -61548.3347 -37124.8243 309.8022 -286.0463 -258.9725 350569.8250 13.0728 12.8343 LDB: ============= START OF LOAD BALANCING ============== 40563.3 LDB: ============== END OF LOAD BALANCING =============== 40563.3 LDB: =============== DONE WITH MIGRATION ================ 40563.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40563.7 LDB: Largest compute 2464 load 0.042067 is 12.7% of average load 0.330429 LDB: Average compute 0.012482 is 3.8% of average load 0.330429 LDB: TIME 40563.7 LOAD: AVG 0.330429 MAX 0.357057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40563.7 LOAD: AVG 0.330429 MAX 0.357057 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40563.7 LOAD: AVG 0.330429 MAX 0.348731 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40563.7 LDB: =============== DONE WITH MIGRATION ================ 40563.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42878000 -67.6308 179.068 282.166 179.068 -269.168 19.8948 282.166 19.8948 -21.9253 GPRESSURE: 42878000 118.489 211.875 367.17 66.2693 -244.482 60.7399 218.17 176.785 -119.31 PRESSAVG: 42878000 -41.0027 -46.8247 59.7666 -46.8247 2.34641 -18.092 59.7666 -18.092 -16.0457 GPRESSAVG: 42878000 -39.4488 -46.6979 59.9653 -46.3251 4.46177 -17.4629 59.3109 -17.9884 -16.4684 TIMING: 42878000 CPU: 40564, 0.00975926/step Wall: 40564, 0.00975926/step, 19.3071 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42878000 1943.3172 10460.1961 6895.6140 80.0687 -81398.9947 663.2790 0.0000 0.0000 24204.5355 -37151.9842 307.5944 -61356.5197 -36977.4001 309.1346 -119.5747 -81.7678 349709.8840 -18.2340 -17.1518 PRESSURE: 42878500 -629.547 -642.469 -185.008 -642.469 205.219 -37.6529 -185.008 -37.6529 304.657 GPRESSURE: 42878500 -592.161 -450.936 -279.882 -670.834 322.735 -124.072 13.0478 -18.001 213.624 PRESSAVG: 42878500 -36.0956 -43.4482 55.281 -43.4482 9.29135 9.81099 55.281 9.81099 -1.954 GPRESSAVG: 42878500 -35.5552 -42.6474 54.2355 -42.32 9.491 10.454 55.6009 9.43043 -1.8257 TIMING: 42878500 CPU: 40568.9, 0.00971172/step Wall: 40568.9, 0.00971172/step, 19.2117 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42878500 1897.5265 10532.9029 6871.2437 94.8624 -81519.4266 718.6532 0.0000 0.0000 24467.6859 -36936.5520 310.9385 -61404.2379 -36754.2394 309.4659 -39.8901 -18.6008 351295.6346 -9.5861 -9.2966 PRESSURE: 42879000 -468.286 87.5866 -11.2018 87.5866 796.87 -28.4053 -11.2018 -28.4053 681.867 GPRESSURE: 42879000 -383.383 64.5084 -13.3791 26.1711 791.788 -54.1593 -6.60618 65.9713 710.923 PRESSAVG: 42879000 -33.4942 -11.0494 -27.7968 -11.0494 14 -3.80831 -27.7968 -3.80831 -9.622 GPRESSAVG: 42879000 -32.6308 -11.3837 -26.103 -11.3874 13.9829 -3.47766 -26.6038 -3.52183 -10.6092 TIMING: 42879000 CPU: 40573.7, 0.00966101/step Wall: 40573.7, 0.00966101/step, 19.11 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42879000 1834.4399 10461.0277 6881.8976 79.7479 -81449.2627 577.6565 0.0000 0.0000 24350.6480 -37263.8453 309.4512 -61614.4932 -37088.5877 309.8982 336.8171 373.1096 350099.1641 -9.7054 -9.7524 LDB: ============= START OF LOAD BALANCING ============== 40578.8 LDB: ============== END OF LOAD BALANCING =============== 40578.8 LDB: =============== DONE WITH MIGRATION ================ 40578.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40579.2 LDB: Largest compute 2663 load 0.042785 is 13.0% of average load 0.330188 LDB: Average compute 0.012459 is 3.8% of average load 0.330188 LDB: TIME 40579.2 LOAD: AVG 0.330188 MAX 0.357385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40579.2 LOAD: AVG 0.330188 MAX 0.357385 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40579.2 LOAD: AVG 0.330188 MAX 0.349761 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40579.2 LDB: =============== DONE WITH MIGRATION ================ 40579.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42879500 -213.834 100.732 261.548 100.732 -483.486 184.007 261.548 184.007 370.949 GPRESSURE: 42879500 -149.115 1.37077 187.011 144.82 -395.885 216.043 276.026 8.63613 331.156 PRESSAVG: 42879500 -26.0862 -46.3887 -24.6622 -46.3887 9.6319 43.3144 -24.6622 43.3144 36.4989 GPRESSAVG: 42879500 -26.7524 -48.4754 -24.8668 -46.2521 8.66102 43.2408 -24.7536 43.7838 37.2465 TIMING: 42879500 CPU: 40578.6, 0.00973168/step Wall: 40578.6, 0.00973168/step, 19.2485 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42879500 1919.0119 10546.3416 6915.2208 94.2044 -81327.9697 439.9376 0.0000 0.0000 24346.6660 -37066.5874 309.4006 -61413.2533 -36896.3154 310.8929 -108.7903 -71.2813 350474.5826 6.6815 6.3850 WRITING COORDINATES TO DCD FILE AT STEP 42880000 WRITING COORDINATES TO RESTART FILE AT STEP 42880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42880000 -265.858 15.6253 183.854 15.6253 284.412 16.0773 183.854 16.0773 394.775 GPRESSURE: 42880000 -241.096 76.2966 142.296 11.9824 242.006 62.4369 248.37 173.206 473.283 PRESSAVG: 42880000 -17.5033 -4.91298 1.0894 -4.91298 -9.43829 1.67298 1.0894 1.67298 29.4815 GPRESSAVG: 42880000 -16.7602 -1.95766 2.31284 -5.55397 -11.1232 3.20445 1.6264 0.45077 30.0784 TIMING: 42880000 CPU: 40583.4, 0.00968646/step Wall: 40583.4, 0.00968646/step, 19.1577 hours remaining, 3938.921875 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: 42880000 1944.1922 10427.3485 6837.4399 94.1399 -81457.4249 810.5683 0.0000 0.0000 24333.8223 -37009.9138 309.2374 -61343.7360 -36833.3289 310.1334 137.7762 158.0643 350062.0429 0.8466 0.7317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42880000 WRITING VELOCITIES TO RESTART FILE AT STEP 42880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42880500 -475.301 111.596 -35.0885 111.596 -234.467 45.2915 -35.0885 45.2915 -346.209 GPRESSURE: 42880500 -413.754 204.96 -75.7426 182.139 -306.271 -202.592 -198.795 89.9902 -233.844 PRESSAVG: 42880500 26.6257 -46.8913 -13.1677 -46.8913 3.28235 1.3462 -13.1677 1.3462 22.4779 GPRESSAVG: 42880500 25.8 -46.5075 -12.3904 -45.8242 3.23802 1.63036 -12.1177 1.54993 21.9397 TIMING: 42880500 CPU: 40588.2, 0.00962111/step Wall: 40588.2, 0.00962111/step, 19.0271 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42880500 1907.5421 10581.7795 6925.3357 92.7393 -81114.7084 232.6679 0.0000 0.0000 24218.9799 -37155.6640 307.7779 -61374.6440 -36980.9785 311.1263 -351.9924 -317.9565 351435.9992 17.4620 16.9926 LDB: ============= START OF LOAD BALANCING ============== 40594.2 LDB: ============== END OF LOAD BALANCING =============== 40594.2 LDB: =============== DONE WITH MIGRATION ================ 40594.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40594.6 LDB: Largest compute 2463 load 0.041959 is 12.8% of average load 0.328531 LDB: Average compute 0.012446 is 3.8% of average load 0.328531 LDB: TIME 40594.6 LOAD: AVG 0.328531 MAX 0.355876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40594.6 LOAD: AVG 0.328531 MAX 0.355876 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40594.6 LOAD: AVG 0.328531 MAX 0.34561 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40594.6 LDB: =============== DONE WITH MIGRATION ================ 40594.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42881000 -26.4296 -146.495 159.752 -146.495 412.366 302.277 159.752 302.277 320.026 GPRESSURE: 42881000 -83.7214 -128.757 216.064 -38.3237 362.481 363.853 80.6953 250.328 432.204 PRESSAVG: 42881000 26.3724 35.4262 -59.346 35.4262 -39.7882 -2.18744 -59.346 -2.18744 -11.9831 GPRESSAVG: 42881000 26.6092 34.3468 -60.5313 36.2212 -40.2018 -3.29522 -58.517 -2.09557 -14.2955 TIMING: 42881000 CPU: 40593, 0.00959068/step Wall: 40593, 0.00959068/step, 18.9656 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42881000 1873.9736 10589.5115 6901.8758 107.8734 -81630.1362 705.9517 0.0000 0.0000 24285.4706 -37165.4797 308.6229 -61450.9503 -36985.7555 310.4110 235.3207 236.9880 350867.7945 -8.4663 -9.2961 PRESSURE: 42881500 -184.202 -221.981 184.91 -221.981 -209.263 394.108 184.91 394.108 319.91 GPRESSURE: 42881500 -54.5941 -292.541 139.699 -38.8463 -182.671 342.848 152.392 408.174 186.776 PRESSAVG: 42881500 69.0432 -51.8906 58.1079 -51.8906 -1.90847 20.1494 58.1079 20.1494 -5.69467 GPRESSAVG: 42881500 69.4662 -53.5433 57.6577 -50.8427 -1.89973 19.3979 56.1339 18.4049 -5.76411 TIMING: 42881500 CPU: 40597.8, 0.00958981/step Wall: 40597.8, 0.00958981/step, 18.9625 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42881500 1920.2759 10572.4025 6896.7588 86.7747 -81438.9293 608.2273 0.0000 0.0000 24459.3705 -36895.1195 310.8329 -61354.4900 -36721.9553 311.1265 -24.5183 -16.8297 349143.8975 20.4800 20.6008 PRESSURE: 42882000 -100.32 60.5308 36.1605 60.5308 -248.141 -9.87434 36.1605 -9.87434 -185.335 GPRESSURE: 42882000 -85.3773 -15.5698 38.8354 18.0357 -207.429 159.909 58.8734 16.5939 -148.456 PRESSAVG: 42882000 12.3905 -0.775965 -54.2086 -0.775965 7.53061 6.77392 -54.2086 6.77392 -7.17335 GPRESSAVG: 42882000 12.3784 0.574732 -54.444 1.44567 6.87096 6.64983 -53.8592 5.23231 -5.28454 TIMING: 42882000 CPU: 40602.7, 0.00976155/step Wall: 40602.7, 0.00976155/step, 19.3008 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42882000 1885.5035 10455.8795 6842.8400 87.4563 -81227.7569 499.4114 0.0000 0.0000 24437.5144 -37019.1517 310.5551 -61456.6660 -36832.5479 311.1886 -177.9319 -147.0874 350389.0010 4.2493 4.6549 PRESSURE: 42882500 -17.9566 115.072 -56.9822 115.072 200.641 89.8705 -56.9822 89.8705 368.208 GPRESSURE: 42882500 -83.2999 61.6588 -72.2793 34.0009 304.688 263.289 16.0033 -36.6165 430.707 PRESSAVG: 42882500 -41.3406 14.1497 -18.5936 14.1497 35.536 42.7662 -18.5936 42.7662 16.29 GPRESSAVG: 42882500 -40.2319 14.0798 -20.0576 14.9174 36.7714 43.1198 -18.1739 42.4385 16.0093 TIMING: 42882500 CPU: 40607.5, 0.00965012/step Wall: 40607.5, 0.00965012/step, 19.0791 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42882500 1904.0574 10481.4619 6950.7182 89.7509 -81582.0156 690.5698 0.0000 0.0000 24404.2142 -37061.2432 310.1319 -61465.4574 -36878.9477 310.7100 183.6309 217.3649 349141.2194 3.4951 4.1829 LDB: ============= START OF LOAD BALANCING ============== 40609.7 LDB: ============== END OF LOAD BALANCING =============== 40609.7 LDB: =============== DONE WITH MIGRATION ================ 40609.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40610.1 LDB: Largest compute 77 load 0.044926 is 13.6% of average load 0.330985 LDB: Average compute 0.012487 is 3.8% of average load 0.330985 LDB: TIME 40610.1 LOAD: AVG 0.330985 MAX 0.357127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40610.1 LOAD: AVG 0.330985 MAX 0.357127 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40610.1 LOAD: AVG 0.330985 MAX 0.350472 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40610.1 LDB: =============== DONE WITH MIGRATION ================ 40610.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42883000 56.9953 -85.5277 -59.1448 -85.5277 -189.894 19.5725 -59.1448 19.5725 -81.3876 GPRESSURE: 42883000 64.8781 -99.956 -126.056 -40.535 -250.938 58.9635 -97.581 -15.1604 12.097 PRESSAVG: 42883000 10.748 -79.2314 -34.0202 -79.2314 1.16242 6.59844 -34.0202 6.59844 4.28219 GPRESSAVG: 42883000 12.8743 -79.7042 -33.6778 -78.5497 1.29254 8.51344 -34.616 4.91237 5.06374 TIMING: 42883000 CPU: 40612.3, 0.00964296/step Wall: 40612.3, 0.00964296/step, 19.0636 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42883000 1912.5472 10460.8396 6893.8815 94.6289 -81054.0987 461.8691 0.0000 0.0000 24546.0056 -36684.3269 311.9338 -61230.3325 -36499.5190 311.3930 -71.4288 -57.9877 350762.4713 5.3975 6.4102 PRESSURE: 42883500 104.725 -135.824 -65.8908 -135.824 -173.445 183.635 -65.8908 183.635 195.9 GPRESSURE: 42883500 138.38 -156.862 -27.1571 -12.3528 -39.4848 85.3982 173.702 236.831 110.087 PRESSAVG: 42883500 -26.5245 -8.54252 -46.4193 -8.54252 44.4187 -12.1147 -46.4193 -12.1147 -36.8566 GPRESSAVG: 42883500 -25.6576 -10.2151 -46.8552 -8.967 44.7497 -13.4871 -47.332 -12.8181 -35.2799 TIMING: 42883500 CPU: 40617.1, 0.0095469/step Wall: 40617.1, 0.0095469/step, 18.8724 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42883500 1941.3537 10409.2020 6890.8756 89.8215 -81362.6040 476.4083 0.0000 0.0000 24449.3058 -37105.6371 310.7050 -61554.9429 -36932.5547 311.6319 42.3936 69.6609 348272.8925 -6.3208 -5.3959 PRESSURE: 42884000 -175.105 71.2594 270.086 71.2594 -520.517 -146.093 270.086 -146.093 -61.8708 GPRESSURE: 42884000 -166.583 23.6084 52.9617 65.5371 -449.174 43.3222 253.629 -235.283 -67.15 PRESSAVG: 42884000 -28.1191 -1.01078 6.01128 -1.01078 17.0572 -22.0201 6.01128 -22.0201 7.13937 GPRESSAVG: 42884000 -25.8227 -1.63692 6.05545 -0.222949 16.6031 -21.5293 4.64887 -20.3523 7.42326 TIMING: 42884000 CPU: 40621.9, 0.00966102/step Wall: 40621.9, 0.00966102/step, 19.0966 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42884000 1943.4834 10457.5041 6861.2256 85.3032 -81391.0691 601.5282 0.0000 0.0000 24402.1710 -37039.8535 310.1060 -61442.0245 -36874.2519 310.9221 -252.4979 -227.6355 349736.5206 -1.3075 -0.5988 LDB: ============= START OF LOAD BALANCING ============== 40625.1 LDB: ============== END OF LOAD BALANCING =============== 40625.1 LDB: =============== DONE WITH MIGRATION ================ 40625.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40625.5 LDB: Largest compute 77 load 0.042299 is 12.8% of average load 0.330601 LDB: Average compute 0.012473 is 3.8% of average load 0.330601 LDB: TIME 40625.5 LOAD: AVG 0.330601 MAX 0.355479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40625.5 LOAD: AVG 0.330601 MAX 0.355479 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40625.5 LOAD: AVG 0.330601 MAX 0.350266 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40625.5 LDB: =============== DONE WITH MIGRATION ================ 40625.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42884500 -101.576 62.4743 364.891 62.4743 -77.0525 -37.8262 364.891 -37.8262 -140.739 GPRESSURE: 42884500 -64.063 83.3918 306.128 137.294 -4.28652 -36.698 280.631 -155.705 -119.399 PRESSAVG: 42884500 -27.5507 -31.8191 -5.0845 -31.8191 29.8113 2.10101 -5.0845 2.10101 11.5144 GPRESSAVG: 42884500 -26.8327 -33.0821 -5.08867 -32.0661 27.6444 0.799191 -2.44938 1.27922 12.3101 TIMING: 42884500 CPU: 40626.8, 0.00964029/step Wall: 40626.8, 0.00964029/step, 19.0543 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42884500 1915.6264 10562.6847 6952.8437 91.6998 -81320.8724 514.7745 0.0000 0.0000 24294.4497 -36988.7934 308.7370 -61283.2432 -36825.0452 310.8846 -106.4560 -62.5829 349903.4588 4.5917 4.3739 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 -495.046 -24.7132 82.0575 -24.7132 413.073 -314.965 82.0575 -314.965 -249.906 GPRESSURE: 42885000 -306.056 25.1564 44.0214 6.88067 267.081 -179.826 9.53245 -130.967 -239.864 PRESSAVG: 42885000 21.642 -11.7874 -44.427 -11.7874 -19.4436 14.6238 -44.427 14.6238 -11.7477 GPRESSAVG: 42885000 21.2624 -11.1047 -43.8877 -11.4684 -19.2603 14.1935 -44.6164 16.3022 -12.6627 TIMING: 42885000 CPU: 40631.6, 0.00976668/step Wall: 40631.6, 0.00976668/step, 19.3028 hours remaining, 3938.921875 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: 42885000 1899.1158 10464.7421 6891.2399 100.7287 -81456.1052 651.4048 0.0000 0.0000 24430.5870 -37018.2869 310.4671 -61448.8739 -36852.3569 311.1820 -110.6264 -92.9462 349215.6538 -3.1831 -3.5536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42885000 PRESSURE: 42885500 96.2897 44.0599 -145.361 44.0599 405.822 253.564 -145.361 253.564 458.79 GPRESSURE: 42885500 190.117 57.2097 -117.877 185.438 247.719 78.9816 -38.142 358.746 556.405 PRESSAVG: 42885500 -55.1213 -6.49716 -18.4571 -6.49716 43.5629 -16.4156 -18.4571 -16.4156 -18.5387 GPRESSAVG: 42885500 -55.7604 -7.26136 -19.1214 -7.08978 43.2498 -14.5769 -15.6951 -16.4007 -17.4998 TIMING: 42885500 CPU: 40636.5, 0.00966134/step Wall: 40636.5, 0.00966134/step, 19.0932 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42885500 1902.1264 10503.1050 6860.4561 86.4740 -81312.4296 545.6808 0.0000 0.0000 24282.2145 -37132.3729 308.5815 -61414.5874 -36953.6588 310.0937 320.3004 331.4139 349392.7622 -10.0324 -10.0035 LDB: ============= START OF LOAD BALANCING ============== 40640.6 LDB: ============== END OF LOAD BALANCING =============== 40640.6 LDB: =============== DONE WITH MIGRATION ================ 40640.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40641 LDB: Largest compute 112 load 0.041610 is 12.6% of average load 0.330992 LDB: Average compute 0.012476 is 3.8% of average load 0.330992 LDB: TIME 40641 LOAD: AVG 0.330992 MAX 0.356769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40641 LOAD: AVG 0.330992 MAX 0.356769 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40641 LOAD: AVG 0.330992 MAX 0.350231 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40641 LDB: =============== DONE WITH MIGRATION ================ 40641 Info: useSync: 1 useProxySync: 0 PRESSURE: 42886000 90.1198 -204.789 116.919 -204.789 84.3444 -124.71 116.919 -124.71 -214.123 GPRESSURE: 42886000 250.359 -208.813 194.939 -130.056 61.0929 -50.2404 104.808 -32.7414 -220.419 PRESSAVG: 42886000 -36.8953 25.002 48.1695 25.002 14.9249 -65.2568 48.1695 -65.2568 -2.7159 GPRESSAVG: 42886000 -38.5803 26.6039 47.5782 23.5323 13.9342 -64.5658 46.217 -66.6173 -3.44908 TIMING: 42886000 CPU: 40641.3, 0.00962941/step Wall: 40641.3, 0.00962941/step, 19.0288 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42886000 1910.8274 10404.7850 6908.6262 90.7615 -81573.3265 696.1036 0.0000 0.0000 24389.3225 -37172.9003 309.9427 -61562.2228 -36994.0353 309.2406 -13.2196 30.3443 349952.5459 -8.2288 -9.3650 PRESSURE: 42886500 -216.836 -160.37 102.576 -160.37 -479.025 -279.67 102.576 -279.67 -464.19 GPRESSURE: 42886500 -209.776 -161.812 73.496 -373.696 -368.041 -164.361 -27.178 -335.523 -500.735 PRESSAVG: 42886500 -7.29152 19.0698 1.55057 19.0698 -29.1902 1.23213 1.55057 1.23213 5.2461 GPRESSAVG: 42886500 -6.84866 18.5223 0.331285 20.5258 -30.7478 -0.018889 2.09736 -0.0761583 7.77409 TIMING: 42886500 CPU: 40646.1, 0.00963166/step Wall: 40646.1, 0.00963166/step, 19.0319 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42886500 1900.2603 10550.1739 6906.4701 90.8962 -81335.5003 533.6491 0.0000 0.0000 24215.5734 -37138.4772 307.7347 -61354.0506 -36964.8609 309.6017 -386.6837 -359.5171 350944.0733 -10.4119 -9.9408 PRESSURE: 42887000 -233.613 325.617 -314.318 325.617 -320.309 172.754 -314.318 172.754 33.8088 GPRESSURE: 42887000 -290.038 268.147 -352.044 295.358 -287.421 270.438 -113.006 45.9717 156.237 PRESSAVG: 42887000 -75.2958 50.9363 12.7828 50.9363 69.5875 -25.4487 12.7828 -25.4487 -23.0107 GPRESSAVG: 42887000 -75.0987 52.3437 13.3209 50.3771 68.3382 -25.1075 14.1683 -25.709 -24.0142 TIMING: 42887000 CPU: 40650.9, 0.00963397/step Wall: 40650.9, 0.00963397/step, 19.0351 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42887000 1884.2544 10328.8557 6969.1481 104.7216 -80915.3337 521.7223 0.0000 0.0000 24420.5187 -36686.1129 310.3391 -61106.6316 -36508.6025 310.2419 -173.3711 -140.4073 352299.1157 -9.5730 -10.2582 LDB: ============= START OF LOAD BALANCING ============== 40656 LDB: ============== END OF LOAD BALANCING =============== 40656 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40656 LDB: ============= START OF LOAD BALANCING ============== 40656.4 LDB: Largest compute 2464 load 0.044809 is 13.6% of average load 0.330315 LDB: Average compute 0.012441 is 3.8% of average load 0.330315 LDB: TIME 40656.4 LOAD: AVG 0.330315 MAX 0.353656 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40656.4 LOAD: AVG 0.330315 MAX 0.353656 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40656.4 LOAD: AVG 0.330315 MAX 0.347295 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40656.4 LDB: =============== DONE WITH MIGRATION ================ 40656.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42887500 566.604 7.13222 33.9452 7.13222 402.549 -63.2535 33.9452 -63.2535 648.85 GPRESSURE: 42887500 630.448 159.37 23.9404 99.7938 484.283 -76.663 -114.462 -154.14 602.906 PRESSAVG: 42887500 -3.82658 21.3957 31.2157 21.3957 26.4173 -32.6649 31.2157 -32.6649 -28.2028 GPRESSAVG: 42887500 -3.9959 20.6957 32.3033 23.3798 25.3869 -31.6695 30.278 -34.3416 -27.4992 TIMING: 42887500 CPU: 40655.7, 0.00961689/step Wall: 40655.7, 0.00961689/step, 19 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42887500 1866.7200 10394.8803 6954.6420 94.9894 -81220.1375 800.8466 0.0000 0.0000 24408.3951 -36699.6642 310.1851 -61108.0593 -36524.8612 311.2140 539.3346 572.5454 352348.5205 -1.8707 -2.0361 PRESSURE: 42888000 235.717 235.551 -126.884 235.551 -28.6691 -13.3617 -126.884 -13.3617 156.547 GPRESSURE: 42888000 227.155 170.264 -117.733 199.659 -78.1927 -143.639 -83.7062 -198.795 263.176 PRESSAVG: 42888000 -18.6233 41.8189 47.5437 41.8189 60.0442 -49.8337 47.5437 -49.8337 19.7604 GPRESSAVG: 42888000 -19.1548 42.9344 47.9992 39.3942 58.2228 -51.8468 47.7918 -50.5708 20.0849 TIMING: 42888000 CPU: 40660.5, 0.00959845/step Wall: 40660.5, 0.00959845/step, 18.9623 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42888000 1934.0465 10495.6145 6916.3881 100.3961 -81372.5431 684.4918 0.0000 0.0000 24423.8133 -36817.7928 310.3810 -61241.6061 -36641.7485 311.3955 121.1983 137.3793 351156.7315 20.3938 19.7177 PRESSURE: 42888500 -494.648 -86.7126 168.111 -86.7126 -594.777 -158.525 168.111 -158.525 -133.418 GPRESSURE: 42888500 -412.113 -120.593 342.503 -44.9699 -588.943 -10.8191 18.4349 -59.7614 -151.003 PRESSAVG: 42888500 47.2756 57.5944 25.072 57.5944 -68.7774 18.5788 25.072 18.5788 -26.7595 GPRESSAVG: 42888500 47.1146 55.6575 24.569 58.9318 -68.651 17.5328 27.2224 17.9628 -26.2661 TIMING: 42888500 CPU: 40665.3, 0.00959264/step Wall: 40665.3, 0.00959264/step, 18.9495 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42888500 1953.0082 10529.1620 6856.9211 114.4033 -81132.7447 277.7772 0.0000 0.0000 24554.9044 -36846.5686 312.0469 -61401.4729 -36670.2288 310.4011 -407.6143 -384.0201 351451.7747 -16.0871 -15.9342 LDB: ============= START OF LOAD BALANCING ============== 40671.4 LDB: ============== END OF LOAD BALANCING =============== 40671.4 LDB: =============== DONE WITH MIGRATION ================ 40671.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40671.7 LDB: Largest compute 2547 load 0.043633 is 13.2% of average load 0.330566 LDB: Average compute 0.012491 is 3.8% of average load 0.330566 LDB: TIME 40671.8 LOAD: AVG 0.330566 MAX 0.357218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40671.8 LOAD: AVG 0.330566 MAX 0.357218 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40671.8 LOAD: AVG 0.330566 MAX 0.349708 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40671.8 LDB: =============== DONE WITH MIGRATION ================ 40671.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42889000 403.2 345.971 -8.34576 345.971 328.008 289.298 -8.34576 289.298 427.606 GPRESSURE: 42889000 309.922 583.353 -21.5173 335.005 539.216 373.181 92.803 21.7629 375.374 PRESSAVG: 42889000 3.62065 60.1338 28.0502 60.1338 8.87253 69.7539 28.0502 69.7539 -10.1149 GPRESSAVG: 42889000 3.43921 59.3959 26.7262 61.257 10.234 69.9607 27.4166 69.091 -10.8775 TIMING: 42889000 CPU: 40670.2, 0.0096479/step Wall: 40670.2, 0.0096479/step, 19.0573 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42889000 1928.1003 10403.6133 6899.3164 85.0780 -81404.6698 747.7967 0.0000 0.0000 24526.0224 -36814.7427 311.6799 -61340.7651 -36631.2793 311.6233 386.2715 408.1704 349868.5535 0.7928 0.9319 PRESSURE: 42889500 -74.3986 119.602 -121.914 119.602 -325.166 28.1408 -121.914 28.1408 -877.638 GPRESSURE: 42889500 -81.928 173.868 7.26951 68.2281 -377.661 17.9201 22.9734 -4.56648 -799.258 PRESSAVG: 42889500 -38.9666 64.4229 78.1357 64.4229 -24.2431 38.5356 78.1357 38.5356 -15.68 GPRESSAVG: 42889500 -39.576 66.4676 79.8065 65.6087 -24.347 37.3703 77.416 38.9332 -13.8795 TIMING: 42889500 CPU: 40675, 0.0096441/step Wall: 40675, 0.0096441/step, 19.0484 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42889500 1968.7218 10559.4005 6927.6887 91.9207 -81478.6126 508.1494 0.0000 0.0000 24419.6526 -37003.0788 310.3281 -61422.7314 -36830.1862 310.5630 -425.7342 -419.6156 350800.6489 -26.2965 -25.9342 WRITING COORDINATES TO DCD FILE AT STEP 42890000 WRITING COORDINATES TO RESTART FILE AT STEP 42890000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42890000 614.038 -36.0978 48.8008 -36.0978 11.7892 -192.436 48.8008 -192.436 415.88 GPRESSURE: 42890000 542.089 -192.784 43.9293 136.816 225.053 10.8349 99.6917 -191.567 374.348 PRESSAVG: 42890000 -35.2554 75.7163 37.8002 75.7163 35.3183 -22.5925 37.8002 -22.5925 11.7936 GPRESSAVG: 42890000 -34.0601 76.5862 37.7522 74.3638 35.5652 -22.2804 37.5971 -19.9976 10.9971 TIMING: 42890000 CPU: 40679.9, 0.00976063/step Wall: 40679.9, 0.00976062/step, 19.2772 hours remaining, 3938.921875 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: 42890000 1880.3251 10276.6765 6942.3810 98.4091 -81513.4660 617.7318 0.0000 0.0000 24583.9374 -37114.0051 312.4159 -61697.9424 -36933.3712 310.0659 347.2360 380.4964 349881.7956 3.9522 4.1674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42890000 WRITING VELOCITIES TO RESTART FILE AT STEP 42890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42890500 -353.074 -57.6301 -164.482 -57.6301 -352.235 44.1798 -164.482 44.1798 -327.902 GPRESSURE: 42890500 -317.698 -78.4165 -83.6048 -192.117 -392.546 -21.1278 -209.249 -39.3634 -225.521 PRESSAVG: 42890500 12.8541 45.0564 -2.18525 45.0564 -29.5951 19.4426 -2.18525 19.4426 -20.5467 GPRESSAVG: 42890500 12.1448 44.0769 -2.29822 45.5753 -27.5981 17.9385 -1.51829 20.6052 -19.5986 TIMING: 42890500 CPU: 40684.7, 0.0096531/step Wall: 40684.7, 0.0096531/step, 19.0635 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42890500 1966.7002 10462.5860 7007.8124 93.9269 -81403.9585 558.5380 0.0000 0.0000 24520.2302 -36794.1648 311.6063 -61314.3950 -36622.6100 310.0640 -344.4038 -311.9219 350451.6499 -12.4292 -11.6840 LDB: ============= START OF LOAD BALANCING ============== 40686.9 LDB: ============== END OF LOAD BALANCING =============== 40686.9 LDB: =============== DONE WITH MIGRATION ================ 40686.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40687.3 LDB: Largest compute 2464 load 0.041597 is 12.6% of average load 0.329927 LDB: Average compute 0.012489 is 3.8% of average load 0.329927 LDB: TIME 40687.3 LOAD: AVG 0.329927 MAX 0.351457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40687.3 LOAD: AVG 0.329927 MAX 0.351457 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40687.3 LOAD: AVG 0.329927 MAX 0.349542 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40687.3 LDB: =============== DONE WITH MIGRATION ================ 40687.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42891000 -48.7512 160.092 -127.517 160.092 -95.0696 -161.93 -127.517 -161.93 52.9108 GPRESSURE: 42891000 -100.467 130.409 -108.279 138.282 -94.0272 -292.915 -196.22 -174.457 158.372 PRESSAVG: 42891000 -1.37338 26.0249 -30.8094 26.0249 30.1179 -18.8915 -30.8094 -18.8915 -10.4272 GPRESSAVG: 42891000 1.56881 26.8818 -31.8922 25.3235 31.9124 -18.7024 -29.3413 -20.5802 -9.40705 TIMING: 42891000 CPU: 40689.5, 0.00965194/step Wall: 40689.5, 0.00965194/step, 19.0599 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42891000 1930.7507 10390.2057 6888.9984 95.7815 -81592.5415 786.3416 0.0000 0.0000 24550.3568 -36950.1068 311.9891 -61500.4636 -36786.4910 311.6305 -30.3033 -12.0406 350696.9480 6.1058 8.0247 PRESSURE: 42891500 -118.785 -2.49358 61.9964 -2.49358 -233.956 395.921 61.9964 395.921 -906.348 GPRESSURE: 42891500 12.508 -172.057 29.0336 -19.9014 -293.604 411.019 103.52 280.944 -840.192 PRESSAVG: 42891500 49.8238 39.9536 -11.5654 39.9536 -63.8047 8.85618 -11.5654 8.85618 8.21673 GPRESSAVG: 42891500 50.1025 40.9069 -10.6225 41.6162 -65.6199 9.45497 -12.9026 9.3038 7.70736 TIMING: 42891500 CPU: 40694.4, 0.00968774/step Wall: 40694.4, 0.00968774/step, 19.1293 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42891500 1900.0377 10412.5321 6923.9201 82.8701 -81477.9568 665.0687 0.0000 0.0000 24419.6067 -37073.9213 310.3275 -61493.5280 -36902.1119 310.4653 -419.6963 -373.7625 351343.4067 -1.9214 -2.6033 PRESSURE: 42892000 90.7065 277.165 176.888 277.165 -767.816 -265.088 176.888 -265.088 115.311 GPRESSURE: 42892000 61.1912 281.628 95.7058 164.451 -531.592 -234.451 92.4214 -402.678 -30.0934 PRESSAVG: 42892000 17.4774 65.6088 -11.8217 65.6088 -25.7354 -13.1133 -11.8217 -13.1133 11.2135 GPRESSAVG: 42892000 15.0925 64.5463 -12.9753 65.4595 -25.5127 -15.1443 -10.356 -13.8279 12.2659 TIMING: 42892000 CPU: 40699.2, 0.00967036/step Wall: 40699.2, 0.00967036/step, 19.0936 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42892000 1905.0492 10392.0516 6887.7618 91.9154 -81742.7314 756.1607 0.0000 0.0000 24564.2431 -37145.5496 312.1656 -61709.7927 -36974.5330 309.9998 -187.2661 -166.8313 350429.2420 0.9852 0.6153 LDB: ============= START OF LOAD BALANCING ============== 40702.3 LDB: ============== END OF LOAD BALANCING =============== 40702.3 LDB: =============== DONE WITH MIGRATION ================ 40702.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40702.7 LDB: Largest compute 77 load 0.042028 is 12.7% of average load 0.330825 LDB: Average compute 0.012458 is 3.8% of average load 0.330825 LDB: TIME 40702.7 LOAD: AVG 0.330825 MAX 0.351629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40702.7 LOAD: AVG 0.330825 MAX 0.351629 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40702.7 LOAD: AVG 0.330825 MAX 0.350514 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40702.7 LDB: =============== DONE WITH MIGRATION ================ 40702.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42892500 -345.62 0.695558 -37.813 0.695558 -313.462 164.881 -37.813 164.881 188.106 GPRESSURE: 42892500 -414.878 44.4313 40.6962 -171.491 -183.696 189.489 -5.63871 113.341 178.654 PRESSAVG: 42892500 -76.0906 82.7352 1.90705 82.7352 -1.53002 -40.5911 1.90705 -40.5911 14.6511 GPRESSAVG: 42892500 -76.6202 82.6046 2.37432 81.4054 -2.3771 -43.5271 1.7854 -38.2787 14.6782 TIMING: 42892500 CPU: 40704, 0.0096559/step Wall: 40704, 0.0096559/step, 19.0637 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42892500 1950.6643 10484.8357 6858.9488 91.7509 -81583.2034 648.5576 0.0000 0.0000 24149.9427 -37398.5035 306.9006 -61548.4462 -37218.1962 309.2500 -156.9924 -139.9737 350421.1812 -20.9898 -21.4397 PRESSURE: 42893000 671.315 -308.538 75.3408 -308.538 477.431 -172.948 75.3408 -172.948 488.649 GPRESSURE: 42893000 610.838 -355.512 153.122 -289.006 437.722 -287.357 85.5822 -174.573 572.47 PRESSAVG: 42893000 16.2408 -14.0902 -23.7609 -14.0902 14.3868 -4.69602 -23.7609 -4.69602 -12.6307 GPRESSAVG: 42893000 14.4078 -15.1495 -25.275 -12.5622 13.7789 -5.6436 -23.2413 -4.11674 -13.9419 TIMING: 42893000 CPU: 40708.8, 0.00963071/step Wall: 40708.8, 0.00963071/step, 19.0126 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42893000 1840.0094 10416.6547 6906.5942 93.1282 -81587.8881 668.1184 0.0000 0.0000 24354.6153 -37308.7678 309.5016 -61663.3831 -37115.4928 308.9210 545.7983 540.3435 349103.4192 5.9990 4.7483 PRESSURE: 42893500 102.506 274.195 197.325 274.195 331.672 -91.8434 197.325 -91.8434 105.31 GPRESSURE: 42893500 34.3005 285.869 102.408 26.7072 395.284 -40.314 86.8723 -217.845 91.5034 PRESSAVG: 42893500 -47.0338 -25.5919 47.885 -25.5919 114.172 -39.6322 47.885 -39.6322 10.0279 GPRESSAVG: 42893500 -45.2997 -26.4509 47.0065 -25.812 115.647 -39.8671 49.4545 -40.1589 8.28477 TIMING: 42893500 CPU: 40713.7, 0.00970133/step Wall: 40713.7, 0.00970133/step, 19.1507 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42893500 1912.0663 10465.5302 6850.1410 87.8556 -81601.0865 661.9681 0.0000 0.0000 24533.6439 -37089.8815 311.7767 -61623.5253 -36916.1788 309.1105 179.8294 173.6961 349939.1448 25.7219 26.2106 LDB: ============= START OF LOAD BALANCING ============== 40717.8 LDB: ============== END OF LOAD BALANCING =============== 40717.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40717.8 LDB: ============= START OF LOAD BALANCING ============== 40718.2 LDB: Largest compute 95 load 0.041338 is 12.5% of average load 0.329559 LDB: Average compute 0.012484 is 3.8% of average load 0.329559 LDB: TIME 40718.2 LOAD: AVG 0.329559 MAX 0.354223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40718.2 LOAD: AVG 0.329559 MAX 0.354223 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40718.2 LOAD: AVG 0.329559 MAX 0.346895 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40718.2 LDB: =============== DONE WITH MIGRATION ================ 40718.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42894000 -254.91 106.471 -130.634 106.471 -17.3122 -201.443 -130.634 -201.443 64.0433 GPRESSURE: 42894000 -311.259 76.1379 -143.397 236.619 113.803 -83.5468 -274.74 -87.6968 120.295 PRESSAVG: 42894000 -7.27516 -3.365 74.3338 -3.365 -22.7235 -28.7329 74.3338 -28.7329 -7.23658 GPRESSAVG: 42894000 -4.96124 0.371477 74.4995 -2.00214 -23.0891 -27.3978 74.8701 -29.8697 -6.45225 TIMING: 42894000 CPU: 40718.5, 0.0096589/step Wall: 40718.5, 0.0096589/step, 19.0656 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42894000 1917.3246 10608.2651 6941.0110 91.6816 -81549.6255 565.1290 0.0000 0.0000 24483.7570 -36942.4573 311.1428 -61426.2142 -36772.6789 310.2328 -69.3930 -25.7203 349692.0941 -12.4117 -11.5009 PRESSURE: 42894500 136.528 404.925 -360.194 404.925 -237.809 60.8744 -360.194 60.8744 -47.4247 GPRESSURE: 42894500 229.03 423.569 -332.616 359.626 -347.173 -89.3772 -333.783 321.976 -60.5898 PRESSAVG: 42894500 -20.5394 24.5915 -18.0877 24.5915 -16.1845 15.9945 -18.0877 15.9945 -7.75468 GPRESSAVG: 42894500 -22.3884 25.3294 -16.1321 25.4233 -16.8631 14.3323 -18.4895 14.3028 -6.86247 TIMING: 42894500 CPU: 40723.3, 0.00964081/step Wall: 40723.3, 0.00964081/step, 19.0286 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42894500 1873.3347 10385.4331 6886.1405 107.7572 -81573.7064 701.3505 0.0000 0.0000 24505.0696 -37114.6208 311.4136 -61619.6904 -36926.0490 310.8689 -49.5686 -59.5777 351991.1166 -14.8262 -15.3713 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 -588.398 -161.911 -297.457 -161.911 -266.692 -148.511 -297.457 -148.511 295.267 GPRESSURE: 42895000 -489.613 -144.034 -236.848 -262.399 -230.609 -213.315 -284.891 -95.9774 184.063 PRESSAVG: 42895000 -16.3064 -15.1866 3.38555 -15.1866 13.9617 -68.1591 3.38555 -68.1591 -13.8472 GPRESSAVG: 42895000 -16.2441 -14.8641 3.83686 -15.7536 12.877 -67.0704 2.68718 -69.2184 -13.2038 TIMING: 42895000 CPU: 40728.2, 0.00967869/step Wall: 40728.2, 0.00967868/step, 19.102 hours remaining, 3938.921875 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: 42895000 1878.2472 10337.9191 6998.8195 83.7064 -81443.8564 488.7383 0.0000 0.0000 24272.2672 -37384.1586 308.4551 -61656.4258 -37200.4067 310.1381 -186.6078 -178.7198 350725.8662 -5.3973 -5.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42895000 LDB: ============= START OF LOAD BALANCING ============== 40733.2 LDB: ============== END OF LOAD BALANCING =============== 40733.2 LDB: =============== DONE WITH MIGRATION ================ 40733.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40733.6 LDB: Largest compute 2465 load 0.041640 is 12.6% of average load 0.331009 LDB: Average compute 0.012497 is 3.8% of average load 0.331009 LDB: TIME 40733.6 LOAD: AVG 0.331009 MAX 0.354508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40733.6 LOAD: AVG 0.331009 MAX 0.354508 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40733.6 LOAD: AVG 0.331009 MAX 0.349642 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40733.6 LDB: =============== DONE WITH MIGRATION ================ 40733.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42895500 612.865 -171.896 50.1878 -171.896 90.5409 33.7891 50.1878 33.7891 162.544 GPRESSURE: 42895500 544.196 68.3475 73.3938 -122.253 141.38 18.1336 -106.714 -185.345 244.32 PRESSAVG: 42895500 -11.6633 -5.87973 -30.9316 -5.87973 -15.0979 -29.2549 -30.9316 -29.2549 -23.2231 GPRESSAVG: 42895500 -8.81228 -6.49059 -30.0357 -4.39679 -14.5071 -28.6411 -30.6559 -29.8137 -23.623 TIMING: 42895500 CPU: 40733, 0.00968511/step Wall: 40733, 0.00968511/step, 19.1133 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42895500 1906.6946 10325.8938 6928.4425 88.1448 -81637.8558 651.8165 0.0000 0.0000 24460.1330 -37276.7306 310.8426 -61736.8636 -37102.6499 308.9453 288.6500 309.9652 349756.4062 -16.6614 -15.6475 PRESSURE: 42896000 272.584 -52.6072 11.8171 -52.6072 380.267 147.748 11.8171 147.748 96.5954 GPRESSURE: 42896000 361.233 -45.6999 -15.6615 -8.28912 322.438 333.718 -102.891 43.5075 117.293 PRESSAVG: 42896000 -60.827 4.40532 -15.6726 4.40532 23.2614 18.8145 -15.6726 18.8145 -2.74491 GPRESSAVG: 42896000 -60.3223 5.70261 -15.9696 5.1965 24.0036 19.132 -14.5559 17.7079 -1.69603 TIMING: 42896000 CPU: 40737.8, 0.00965984/step Wall: 40737.8, 0.00965985/step, 19.0621 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42896000 1957.9198 10427.5490 6851.2935 91.5806 -81389.9941 524.0946 0.0000 0.0000 24483.0813 -37054.4752 311.1342 -61537.5564 -36883.8169 310.4392 249.8153 266.9883 348850.5330 -13.4368 -12.6716 PRESSURE: 42896500 -188.691 -110.174 -44.6287 -110.174 -698.377 -332.664 -44.6287 -332.664 -190.892 GPRESSURE: 42896500 -231.06 -180.417 29.158 -110.211 -644.122 -351.005 -66.5199 -252.755 -122.689 PRESSAVG: 42896500 -44.2355 2.4121 30.8221 2.4121 -39.4434 4.58048 30.8221 4.58048 -25.2701 GPRESSAVG: 42896500 -44.8178 -0.0273812 29.6632 1.8819 -40.1221 4.90988 30.7612 2.28754 -26.6545 TIMING: 42896500 CPU: 40742.7, 0.00977038/step Wall: 40742.7, 0.00977038/step, 19.2789 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42896500 1938.4608 10324.8625 6860.3918 94.8944 -81532.3183 639.0170 0.0000 0.0000 24387.3869 -37287.3048 309.9181 -61674.6917 -37104.8309 309.9308 -359.3198 -332.6236 350189.9129 -36.3163 -37.1981 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 ============== 40749.2 LDB: Largest compute 2463 load 0.042597 is 12.9% of average load 0.330240 LDB: Average compute 0.012507 is 3.8% of average load 0.330240 LDB: TIME 40749.2 LOAD: AVG 0.33024 MAX 0.351812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40749.2 LOAD: AVG 0.33024 MAX 0.351812 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40749.2 LOAD: AVG 0.33024 MAX 0.349288 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40749.2 LDB: =============== DONE WITH MIGRATION ================ 40749.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42897000 -484.54 -161.504 360.067 -161.504 -545.177 -34.7508 360.067 -34.7508 -1030.55 GPRESSURE: 42897000 -371.021 66.2128 191.428 -328.71 -712.817 -35.2687 362.635 110.152 -931.448 PRESSAVG: 42897000 27.779 22.0113 -3.87649 22.0113 -1.94765 -21.6382 -3.87649 -21.6382 5.08797 GPRESSAVG: 42897000 28.3858 21.0803 -2.29503 22.1255 -3.30041 -20.1969 -4.06838 -21.5156 4.74035 TIMING: 42897000 CPU: 40747.6, 0.00969577/step Wall: 40747.6, 0.00969577/step, 19.1303 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42897000 1981.0108 10467.3683 6871.0721 90.8134 -81302.1094 330.8453 0.0000 0.0000 24318.2113 -37242.7882 309.0390 -61560.9995 -37063.0009 310.2059 -686.7571 -671.7620 351825.2421 10.3064 9.9419 PRESSURE: 42897500 314.362 25.0192 -100.798 25.0192 -271.057 12.5874 -100.798 12.5874 -208.789 GPRESSURE: 42897500 265.666 99.4959 -176.661 43.0256 -227.591 14.4168 -120.689 -149.482 -127.657 PRESSAVG: 42897500 30.5056 27.1211 34.8073 27.1211 -52.4098 -33.7699 34.8073 -33.7699 4.64025 GPRESSAVG: 42897500 29.6618 25.8238 31.593 28.6229 -52.9241 -34.7888 36.6656 -31.9313 4.21824 TIMING: 42897500 CPU: 40752.4, 0.00972562/step Wall: 40752.4, 0.00972562/step, 19.1878 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42897500 1899.5943 10413.6176 6934.4038 103.8344 -81365.6440 528.1856 0.0000 0.0000 24400.6489 -37085.3594 310.0866 -61486.0083 -36897.7731 309.5634 -55.1614 -29.8609 351105.6251 -5.7547 -6.3480 PRESSURE: 42898000 526.276 196.231 340.999 196.231 335.044 173.874 340.999 173.874 54.4224 GPRESSURE: 42898000 576.471 34.0582 341.83 125.542 273.504 246.873 185.575 211.314 132.709 PRESSAVG: 42898000 66.9236 7.21148 -27.3328 7.21148 -4.7153 63.5145 -27.3328 63.5145 7.52955 GPRESSAVG: 42898000 66.6172 5.49879 -27.3945 7.95837 -6.21997 62.7223 -30.904 65.3694 7.48812 TIMING: 42898000 CPU: 40757.3, 0.00967597/step Wall: 40757.3, 0.00967597/step, 19.0885 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42898000 1878.3982 10477.9713 6910.0236 77.2338 -81659.9587 727.0250 0.0000 0.0000 24417.1293 -37172.1774 310.2961 -61589.3068 -36996.5418 310.4430 305.2476 327.5615 350702.9391 23.2459 22.6285 PRESSURE: 42898500 -427.163 -191.206 266.278 -191.206 263.487 -316.621 266.278 -316.621 -156.039 GPRESSURE: 42898500 -435.129 -112.41 163.023 -96.4086 219.981 -273.482 200.264 -387.422 -44.1222 PRESSAVG: 42898500 39.2972 -28.6664 -73.8822 -28.6664 -33.3307 -10.5893 -73.8822 -10.5893 -2.90056 GPRESSAVG: 42898500 39.918 -26.7341 -74.848 -27.4232 -33.6124 -10.4002 -74.6602 -11.4551 -2.77406 TIMING: 42898500 CPU: 40762.1, 0.00966665/step Wall: 40762.1, 0.00966665/step, 19.0688 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42898500 1966.4297 10359.3155 6939.1955 78.9384 -81577.8622 588.7372 0.0000 0.0000 24468.8745 -37176.3714 310.9536 -61645.2460 -36995.0074 310.3057 -106.5716 -86.4235 350054.1068 1.0220 1.1772 LDB: ============= START OF LOAD BALANCING ============== 40764.3 LDB: ============== END OF LOAD BALANCING =============== 40764.3 LDB: =============== DONE WITH MIGRATION ================ 40764.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40764.7 LDB: Largest compute 2558 load 0.040027 is 12.1% of average load 0.330187 LDB: Average compute 0.012466 is 3.8% of average load 0.330187 LDB: TIME 40764.7 LOAD: AVG 0.330187 MAX 0.35406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40764.7 LOAD: AVG 0.330187 MAX 0.35406 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40764.7 LOAD: AVG 0.330187 MAX 0.349404 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40764.7 LDB: =============== DONE WITH MIGRATION ================ 40764.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42899000 438.097 37.3778 351.666 37.3778 197.842 -103.28 351.666 -103.28 -477.012 GPRESSURE: 42899000 358.066 -176.83 297.122 109.33 182.065 -117.447 306.358 -234.365 -346.468 PRESSAVG: 42899000 25.3987 14.5641 -3.1818 14.5641 -18.8461 17.5576 -3.1818 17.5576 -18.7908 GPRESSAVG: 42899000 25.0464 12.1321 -2.99929 15.8372 -18.7417 19.7717 -3.41395 18.3345 -19.4164 TIMING: 42899000 CPU: 40767, 0.0096906/step Wall: 40767, 0.0096906/step, 19.1147 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42899000 1970.1261 10338.8445 6968.1316 88.2326 -81402.8547 660.4494 0.0000 0.0000 24338.2356 -37038.8349 309.2935 -61377.0705 -36862.2007 310.2583 52.9761 64.5541 349627.4573 -4.0794 -4.3706 PRESSURE: 42899500 277.058 -107.262 -147.49 -107.262 -529.978 155.806 -147.49 155.806 73.1998 GPRESSURE: 42899500 371.415 -67.4305 -286.551 -163.176 -454.069 153.879 -33.1304 -46.4628 -40.1855 PRESSAVG: 42899500 -13.1989 23.1137 15.8437 23.1137 43.9236 65.8417 15.8437 65.8417 -2.53298 GPRESSAVG: 42899500 -13.1927 22.7961 13.7245 24.5391 42.9637 65.5231 16.9808 64.7255 -1.40565 TIMING: 42899500 CPU: 40771.8, 0.00967317/step Wall: 40771.8, 0.00967317/step, 19.079 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42899500 1897.9002 10411.3545 6889.2228 95.1264 -81657.3009 600.3462 0.0000 0.0000 24488.4822 -37274.8687 311.2028 -61763.3509 -37101.0033 309.9587 -59.9068 -40.9465 348512.2491 9.3972 9.4551 WRITING COORDINATES TO DCD FILE AT STEP 42900000 WRITING COORDINATES TO RESTART FILE AT STEP 42900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42900000 637.254 -94.858 103.745 -94.858 -46.1363 -164.659 103.745 -164.659 174.437 GPRESSURE: 42900000 538.56 -175.65 169.354 -156.334 59.6869 -138.902 264.285 -293.8 194.479 PRESSAVG: 42900000 36.3712 31.1906 -11.5575 31.1906 -46.2062 -27.4403 -11.5575 -27.4403 -19.7811 GPRESSAVG: 42900000 36.4392 30.7593 -10.5308 29.7331 -45.5895 -29.2729 -12.6336 -26.4217 -19.6978 TIMING: 42900000 CPU: 40776.6, 0.00971957/step Wall: 40776.6, 0.00971957/step, 19.1692 hours remaining, 3938.921875 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: 42900000 1935.2297 10440.2415 6927.1532 104.2518 -81682.9310 756.1423 0.0000 0.0000 24409.7156 -37110.1970 310.2018 -61519.9126 -36929.7079 310.1828 255.1849 264.2420 348720.3782 -9.8720 -9.6160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42900000 WRITING VELOCITIES TO RESTART FILE AT STEP 42900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 40779.8 LDB: ============== END OF LOAD BALANCING =============== 40779.8 LDB: =============== DONE WITH MIGRATION ================ 40779.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40780.2 LDB: Largest compute 2465 load 0.045025 is 13.6% of average load 0.331652 LDB: Average compute 0.012539 is 3.8% of average load 0.331652 LDB: TIME 40780.2 LOAD: AVG 0.331652 MAX 0.355997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40780.2 LOAD: AVG 0.331652 MAX 0.355997 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40780.2 LOAD: AVG 0.331652 MAX 0.350656 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40780.2 LDB: =============== DONE WITH MIGRATION ================ 40780.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42900500 215.85 86.4343 -61.2911 86.4343 -231.354 119.153 -61.2911 119.153 158.373 GPRESSURE: 42900500 290.584 -37.0352 -92.1162 -10.6693 -212.179 94.7442 -132.583 163.734 131.731 PRESSAVG: 42900500 -27.18 7.86841 20.7317 7.86841 38.1652 42.0086 20.7317 42.0086 -2.22389 GPRESSAVG: 42900500 -27.0915 8.93063 21.7034 6.49205 36.2812 41.8044 20.0886 41.9286 -2.6627 TIMING: 42900500 CPU: 40781.5, 0.00962544/step Wall: 40781.5, 0.00962544/step, 18.9822 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42900500 1909.6054 10496.5934 6959.7989 94.1867 -81407.9267 575.3423 0.0000 0.0000 24414.1154 -36958.2846 310.2578 -61372.4000 -36782.8316 310.9791 47.6231 70.0451 350584.3421 2.9204 2.1757 PRESSURE: 42901000 21.575 138.156 -526.446 138.156 -40.8587 -50.1157 -526.446 -50.1157 -444.951 GPRESSURE: 42901000 116.238 117.24 -462.231 188.859 -102.298 71.025 -409.971 -13.8882 -410.904 PRESSAVG: 42901000 -11.7171 -44.2578 39.9734 -44.2578 12.5369 41.9597 39.9734 41.9597 0.0889683 GPRESSAVG: 42901000 -10.7295 -45.5312 39.3581 -43.9357 12.3182 43.5222 41.3104 42.9171 1.81234 TIMING: 42901000 CPU: 40786.3, 0.00962273/step Wall: 40786.3, 0.00962273/step, 18.9755 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42901000 1912.8477 10449.7010 6918.9756 90.9581 -81554.5768 700.1723 0.0000 0.0000 24589.5427 -36892.3793 312.4871 -61481.9221 -36710.0290 311.5338 -154.7449 -132.3216 349866.2132 0.3029 1.1337 PRESSURE: 42901500 82.5209 111.62 -167.995 111.62 274.682 -214.501 -167.995 -214.501 226.098 GPRESSURE: 42901500 98.8315 35.7206 -70.0623 40.555 155.616 -237.309 -163.772 -107.424 281.607 PRESSAVG: 42901500 8.85945 -63.2408 45.5802 -63.2408 -27.7732 27.9187 45.5802 27.9187 1.80406 GPRESSAVG: 42901500 8.41406 -59.5126 46.4314 -62.5181 -27.3191 26.5644 43.0268 26.8826 1.23704 TIMING: 42901500 CPU: 40791.1, 0.00964385/step Wall: 40791.1, 0.00964384/step, 19.0158 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42901500 1929.6786 10519.1085 6958.4997 94.5606 -81436.1082 533.0126 0.0000 0.0000 24260.4188 -37140.8293 308.3046 -61401.2481 -36973.0619 310.8341 194.4337 178.6849 349649.3137 -5.7032 -5.8893 LDB: ============= START OF LOAD BALANCING ============== 40795.2 LDB: ============== END OF LOAD BALANCING =============== 40795.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40795.2 LDB: ============= START OF LOAD BALANCING ============== 40795.6 LDB: Largest compute 2515 load 0.042516 is 12.8% of average load 0.331252 LDB: Average compute 0.012480 is 3.8% of average load 0.331252 LDB: TIME 40795.6 LOAD: AVG 0.331252 MAX 0.349418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40795.6 LOAD: AVG 0.331252 MAX 0.349418 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40795.6 LOAD: AVG 0.331252 MAX 0.349418 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40795.6 LDB: =============== DONE WITH MIGRATION ================ 40795.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42902000 47.269 300.601 255.774 300.601 147.309 62.6995 255.774 62.6995 42.6457 GPRESSURE: 42902000 22.5309 185.633 214.484 59.9172 137.593 70.8424 333.041 1.16583 50.593 PRESSAVG: 42902000 -19.2153 -0.989895 45.629 -0.989895 -11.9507 9.6322 45.629 9.6322 -25.9109 GPRESSAVG: 42902000 -21.1243 -0.39059 45.7829 -3.02031 -11.0922 8.95447 44.0225 10.0024 -25.7432 TIMING: 42902000 CPU: 40795.9, 0.0096683/step Wall: 40795.9, 0.0096683/step, 19.0627 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42902000 1904.9734 10391.4365 6833.7064 94.0690 -81596.3540 742.5229 0.0000 0.0000 24417.0901 -37212.5558 310.2956 -61629.6459 -37038.5239 309.9769 79.0745 70.2388 349248.5005 -19.0257 -19.3199 PRESSURE: 42902500 17.7525 -267.703 220.792 -267.703 189.054 -196.245 220.792 -196.245 -361.706 GPRESSURE: 42902500 126.34 -286.002 74.3394 -207.123 207.499 -225.013 114.369 -288.818 -464.98 PRESSAVG: 42902500 18.161 -12.1082 85.3846 -12.1082 -23.2976 -12.4723 85.3846 -12.4723 14.4781 GPRESSAVG: 42902500 18.8505 -12.4244 84.3152 -10.1132 -23.7189 -12.5747 84.31 -12.0169 13.2109 TIMING: 42902500 CPU: 40800.8, 0.00967357/step Wall: 40800.8, 0.00967357/step, 19.0717 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42902500 1934.9815 10530.0893 6885.5506 84.4262 -81731.4254 621.6951 0.0000 0.0000 24253.8663 -37420.8163 308.2213 -61674.6826 -37252.0561 309.5050 -51.6330 -43.7136 349209.7360 3.1138 2.7808 PRESSURE: 42903000 -409.783 -173.501 49.7488 -173.501 -96.2974 -216.52 49.7488 -216.52 -371.159 GPRESSURE: 42903000 -527.086 -477.434 67.3607 -226.998 57.039 -245.24 0.750846 -95.9379 -334.567 PRESSAVG: 42903000 -27.8631 -26.1732 31.5393 -26.1732 43.8289 27.7237 31.5393 27.7237 14.1788 GPRESSAVG: 42903000 -27.7744 -27.6273 31.3764 -25.5038 44.8958 26.4718 31.2295 27.6037 13.8085 TIMING: 42903000 CPU: 40805.6, 0.00968349/step Wall: 40805.6, 0.00968349/step, 19.0899 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42903000 1846.7728 10455.3787 6944.3011 98.0714 -81522.1320 484.0283 0.0000 0.0000 24298.4778 -37395.1021 308.7882 -61693.5799 -37219.3657 308.3720 -292.4131 -268.2045 350517.4888 10.0482 10.3100 LDB: ============= START OF LOAD BALANCING ============== 40810.7 LDB: ============== END OF LOAD BALANCING =============== 40810.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40810.7 LDB: ============= START OF LOAD BALANCING ============== 40811.1 LDB: Largest compute 107 load 0.043983 is 13.3% of average load 0.330441 LDB: Average compute 0.012451 is 3.8% of average load 0.330441 LDB: TIME 40811.1 LOAD: AVG 0.330441 MAX 0.353266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40811.1 LOAD: AVG 0.330441 MAX 0.353266 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40811.1 LOAD: AVG 0.330441 MAX 0.349699 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40811.1 LDB: =============== DONE WITH MIGRATION ================ 40811.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42903500 -169.304 337.906 49.1647 337.906 90.1012 -46.9486 49.1647 -46.9486 -407.193 GPRESSURE: 42903500 -224.472 276.836 149.423 215.293 89.5618 46.6432 -67.6345 64.6574 -323.365 PRESSAVG: 42903500 -86.2409 -5.33441 -4.89839 -5.33441 82.3363 53.945 -4.89839 53.945 10.0968 GPRESSAVG: 42903500 -86.6045 -6.10796 -3.15192 -4.21503 80.1007 54.528 -6.42202 54.3621 11.3578 TIMING: 42903500 CPU: 40810.4, 0.00967209/step Wall: 40810.4, 0.00967209/step, 19.0661 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42903500 1911.1744 10408.0732 6887.1662 98.4186 -81640.4311 706.4128 0.0000 0.0000 24314.3589 -37314.8269 308.9900 -61629.1858 -37141.5877 308.7163 -162.1320 -152.7585 351089.0276 2.0640 1.6180 PRESSURE: 42904000 -79.0428 211.864 172.856 211.864 48.6774 -268.93 172.856 -268.93 -30.9866 GPRESSURE: 42904000 27.3182 -91.3135 157.483 255.97 97.9787 -181.252 297.608 -90.0072 -62.4164 PRESSAVG: 42904000 -11.626 29.7365 -46.8895 29.7365 19.5856 33.2858 -46.8895 33.2858 11.6903 GPRESSAVG: 42904000 -11.8741 30.1944 -45.2184 30.6125 19.5629 33.4418 -47.7088 31.9617 10.3472 TIMING: 42904000 CPU: 40815.2, 0.00956967/step Wall: 40815.2, 0.00956967/step, 18.8629 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42904000 1942.8926 10416.0430 6951.7362 75.7533 -81224.8948 500.0812 0.0000 0.0000 24499.8393 -36838.5492 311.3471 -61338.3885 -36651.7510 310.1920 -20.4507 20.9602 350098.9866 6.5500 6.0120 PRESSURE: 42904500 305.354 -88.8353 159.106 -88.8353 152.44 330.936 159.106 330.936 265.216 GPRESSURE: 42904500 348.324 -125.129 107.474 80.8478 165.103 91.6085 145.093 133.782 232.95 PRESSAVG: 42904500 2.97206 15.5328 27.6637 15.5328 46.0645 66.1399 27.6637 66.1399 -16.4674 GPRESSAVG: 42904500 1.91396 16.2734 27.2007 15.8466 47.9232 65.3449 26.4758 64.0007 -16.572 TIMING: 42904500 CPU: 40820.1, 0.00968671/step Wall: 40820.1, 0.00968671/step, 19.0922 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42904500 1919.5366 10462.6876 6829.1147 89.1004 -81186.9828 530.8300 0.0000 0.0000 24572.9954 -36782.7180 312.2768 -61355.7134 -36598.4189 311.7720 241.0035 248.7923 351133.8970 10.8564 11.0884 LDB: ============= START OF LOAD BALANCING ============== 40826.2 LDB: ============== END OF LOAD BALANCING =============== 40826.2 LDB: =============== DONE WITH MIGRATION ================ 40826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40826.6 LDB: Largest compute 2514 load 0.042181 is 12.7% of average load 0.330855 LDB: Average compute 0.012485 is 3.8% of average load 0.330855 LDB: TIME 40826.6 LOAD: AVG 0.330855 MAX 0.355305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40826.6 LOAD: AVG 0.330855 MAX 0.355305 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40826.6 LOAD: AVG 0.330855 MAX 0.350268 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40826.6 LDB: =============== DONE WITH MIGRATION ================ 40826.6 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 PRESSURE: 42905000 -38.244 -122.859 119.9 -122.859 687.745 -48.9989 119.9 -48.9989 -665.57 GPRESSURE: 42905000 121.593 -177.104 129.421 78.308 420.564 -0.221254 -39.4294 -81.5954 -484.344 PRESSAVG: 42905000 27.0128 22.5514 57.89 22.5514 -2.65543 12.7989 57.89 12.7989 24.8772 GPRESSAVG: 42905000 28.6423 21.1039 59.1616 22.8347 -2.34226 13.8458 58.0599 12.0024 24.8122 TIMING: 42905000 CPU: 40825, 0.00978433/step Wall: 40825, 0.00978433/step, 19.2833 hours remaining, 3938.921875 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: 42905000 1920.2878 10471.7469 6914.2402 91.5002 -81179.2197 456.0816 0.0000 0.0000 24389.6028 -36935.7602 309.9462 -61325.3630 -36763.1895 310.7191 -5.3562 19.2708 349207.2673 16.4115 17.0374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42905000 WRITING VELOCITIES TO RESTART FILE AT STEP 42905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42905500 -126.521 -287.289 -349.639 -287.289 -376.174 -122.88 -349.639 -122.88 -345.129 GPRESSURE: 42905500 -277.729 -308.829 -410.368 -424.91 -336.123 -31.0368 -188.013 -207.009 -227.791 PRESSAVG: 42905500 -1.70293 -34.5889 34.2358 -34.5889 4.28846 -6.45208 34.2358 -6.45208 -13.6709 GPRESSAVG: 42905500 -2.87247 -34.166 34.8667 -35.4752 6.02011 -7.46649 33.7304 -7.56718 -11.8552 TIMING: 42905500 CPU: 40829.8, 0.00972913/step Wall: 40829.8, 0.00972913/step, 19.1731 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42905500 1934.2955 10556.7774 6880.2911 108.1370 -81315.8446 572.0434 0.0000 0.0000 24167.9860 -37096.3142 307.1299 -61264.3002 -36929.9714 310.1005 -282.6080 -280.5474 350298.4927 -3.6951 -2.9025 PRESSURE: 42906000 114.147 -93.6953 -108.2 -93.6953 147.27 100.166 -108.2 100.166 52.7455 GPRESSURE: 42906000 196.128 -31.194 -168.889 -125.734 126.916 -68.5608 -83.5223 44.5374 67.2229 PRESSAVG: 42906000 -5.6372 -14.303 1.33353 -14.303 2.27104 -20.5974 1.33353 -20.5974 8.73219 GPRESSAVG: 42906000 -4.05185 -15.0323 0.785769 -16.6663 0.739693 -20.2931 0.742747 -19.5484 8.47783 TIMING: 42906000 CPU: 40834.7, 0.00967726/step Wall: 40834.7, 0.00967726/step, 19.0696 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42906000 1894.2078 10479.1317 6903.5960 104.2149 -81782.6756 906.7444 0.0000 0.0000 24382.9062 -37111.8746 309.8611 -61494.7808 -36932.8430 310.5200 104.7208 130.0890 349499.9601 1.7887 1.7219 PRESSURE: 42906500 -198.023 -32.5198 -25.8223 -32.5198 142.866 13.8744 -25.8223 13.8744 60.1985 GPRESSURE: 42906500 -88.804 -7.14272 77.3769 -41.7518 98.1418 -7.13366 -19.0213 47.455 47.699 PRESSAVG: 42906500 -60.172 15.8852 43.567 15.8852 12.1092 -33.505 43.567 -33.505 12.07 GPRESSAVG: 42906500 -60.3421 16.2646 44.0158 15.259 10.2012 -32.7451 44.0487 -33.6519 11.9767 TIMING: 42906500 CPU: 40839.5, 0.00963325/step Wall: 40839.5, 0.00963325/step, 18.9815 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42906500 1880.2466 10506.6350 6873.5309 104.3994 -81441.5207 735.6639 0.0000 0.0000 24417.1238 -36923.9209 310.2960 -61341.0448 -36750.9003 310.5092 1.6804 19.0123 351275.7370 -11.9976 -12.7214 LDB: ============= START OF LOAD BALANCING ============== 40841.7 LDB: ============== END OF LOAD BALANCING =============== 40841.7 LDB: =============== DONE WITH MIGRATION ================ 40841.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40842.1 LDB: Largest compute 2514 load 0.042764 is 13.0% of average load 0.328906 LDB: Average compute 0.012440 is 3.8% of average load 0.328906 LDB: TIME 40842.1 LOAD: AVG 0.328906 MAX 0.350419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40842.1 LOAD: AVG 0.328906 MAX 0.350419 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40842.1 LOAD: AVG 0.328906 MAX 0.347905 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40842.1 LDB: =============== DONE WITH MIGRATION ================ 40842.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42907000 494.704 -188.03 7.82643 -188.03 325.371 0.955778 7.82643 0.955778 -214.075 GPRESSURE: 42907000 495.416 -316.255 -109.407 -268.248 142.594 44.6291 -63.0292 87.5262 19.7116 PRESSAVG: 42907000 -19.1429 26.4486 33.5252 26.4486 16.1964 -64.7072 33.5252 -64.7072 23.9511 GPRESSAVG: 42907000 -19.6024 24.3015 33.7297 26.2102 15.9125 -64.4022 34.2448 -64.2033 23.7347 TIMING: 42907000 CPU: 40844.3, 0.00958855/step Wall: 40844.3, 0.00958855/step, 18.8921 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42907000 1909.8352 10503.9490 6854.5761 88.4654 -81763.2975 860.1711 0.0000 0.0000 24552.2398 -36994.0609 312.0131 -61546.3006 -36806.8415 310.2731 202.0001 219.2404 351102.3856 7.0016 6.6816 PRESSURE: 42907500 -218.27 321.494 -133.769 321.494 -596.791 109.418 -133.769 109.418 196.9 GPRESSURE: 42907500 -97.6684 108.988 -126.961 58.4538 -674.85 162.467 -30.9244 133.959 261.299 PRESSAVG: 42907500 -37.8769 -19.7392 71.9844 -19.7392 34.151 13.365 71.9844 13.365 -38.6982 GPRESSAVG: 42907500 -35.7678 -18.5805 73.1482 -19.4207 32.5966 14.3074 74.6056 13.0923 -37.7064 TIMING: 42907500 CPU: 40849.1, 0.00959279/step Wall: 40849.1, 0.00959279/step, 18.8991 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42907500 1899.7705 10435.5954 6884.2220 111.4443 -81415.3666 581.5841 0.0000 0.0000 24364.1995 -37138.5508 309.6234 -61502.7503 -36959.2007 311.1454 -206.0536 -170.4063 350205.9863 -14.1414 -13.6259 PRESSURE: 42908000 -97.53 21.9885 266.373 21.9885 -46.0954 301.405 266.373 301.405 91.9644 GPRESSURE: 42908000 -138.71 -76.5575 176.187 32.6592 52.192 316.388 148.232 103.409 64.8078 PRESSAVG: 42908000 20.6095 -3.42223 45.9886 -3.42223 48.5526 31.2264 45.9886 31.2264 -6.8214 GPRESSAVG: 42908000 21.8395 -3.47071 46.6363 -2.14512 48.4665 32.5474 45.6191 28.6233 -6.60593 TIMING: 42908000 CPU: 40853.9, 0.00963643/step Wall: 40853.9, 0.00963643/step, 18.9838 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42908000 1900.2186 10617.0470 6857.8337 84.3680 -81351.1379 408.8305 0.0000 0.0000 24397.7656 -37085.0744 310.0500 -61482.8400 -36915.2407 310.3637 -17.2203 -7.2366 349471.5114 20.7802 21.2333 LDB: ============= START OF LOAD BALANCING ============== 40857 LDB: ============== END OF LOAD BALANCING =============== 40857 LDB: =============== DONE WITH MIGRATION ================ 40857 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40857.4 LDB: Largest compute 95 load 0.042899 is 13.0% of average load 0.329521 LDB: Average compute 0.012467 is 3.8% of average load 0.329521 LDB: TIME 40857.4 LOAD: AVG 0.329521 MAX 0.350404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40857.4 LOAD: AVG 0.329521 MAX 0.350404 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40857.4 LOAD: AVG 0.329521 MAX 0.348754 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40857.4 LDB: =============== DONE WITH MIGRATION ================ 40857.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42908500 -311.659 63.0289 -221.033 63.0289 -612.975 186.102 -221.033 186.102 -130.716 GPRESSURE: 42908500 -272.738 -45.6792 -193.653 114.786 -596.423 77.3939 -145.639 154.161 -154.841 PRESSAVG: 42908500 19.1732 21.0624 16.0908 21.0624 -27.5052 -23.7688 16.0908 -23.7688 -7.30994 GPRESSAVG: 42908500 17.7717 21.0126 16.7843 20.7705 -28.013 -25.8827 16.2992 -23.2348 -7.70346 TIMING: 42908500 CPU: 40858.7, 0.00966158/step Wall: 40858.7, 0.00966159/step, 19.032 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42908500 1961.6503 10439.1807 6808.7008 86.9441 -81362.7467 447.3449 0.0000 0.0000 24579.8985 -37039.0275 312.3645 -61618.9260 -36854.1247 310.6921 -351.7835 -341.3341 349483.6243 -5.2140 -5.9816 PRESSURE: 42909000 715.694 43.8918 -147.186 43.8918 738.974 -127.642 -147.186 -127.642 -330.455 GPRESSURE: 42909000 724.992 79.1095 -193.772 19.6428 724.718 -191.709 -254.83 166.001 -290.443 PRESSAVG: 42909000 -0.204138 31.4629 -15.3879 31.4629 -9.07241 -4.39949 -15.3879 -4.39949 -3.07687 GPRESSAVG: 42909000 -1.63722 32.3092 -14.4093 32.1134 -8.35426 -4.57885 -14.4558 -7.51476 -3.3988 TIMING: 42909000 CPU: 40863.5, 0.00963867/step Wall: 40863.5, 0.00963867/step, 18.9855 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42909000 1887.4352 10594.7054 6893.2056 81.3462 -81687.2808 797.5814 0.0000 0.0000 24281.3976 -37151.6094 308.5712 -61433.0070 -36976.2543 310.6112 374.7377 386.4224 349687.5259 -4.1178 -4.4634 PRESSURE: 42909500 438.385 -528.106 -101.281 -528.106 654.502 -327.652 -101.281 -327.652 21.1554 GPRESSURE: 42909500 393.72 -513.994 -80.5062 -521.775 757.95 -335.984 -123.166 -177.958 42.1722 PRESSAVG: 42909500 18.4876 8.11368 12.8935 8.11368 -34.5063 10.0548 12.8935 10.0548 -13.2613 GPRESSAVG: 42909500 18.7887 9.18779 11.6185 8.31329 -33.0785 10.8246 15.6039 10.9794 -12.7391 TIMING: 42909500 CPU: 40868.4, 0.00962581/step Wall: 40868.4, 0.00962581/step, 18.9588 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42909500 1890.8746 10321.0411 6935.7548 103.9984 -81854.8888 892.9107 0.0000 0.0000 24390.3305 -37319.9788 309.9555 -61710.3092 -37134.5000 309.7411 371.3476 397.9475 349771.7428 -9.7600 -9.0097 LDB: ============= START OF LOAD BALANCING ============== 40872.5 LDB: ============== END OF LOAD BALANCING =============== 40872.5 LDB: =============== DONE WITH MIGRATION ================ 40872.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40872.8 LDB: Largest compute 95 load 0.041154 is 12.5% of average load 0.329358 LDB: Average compute 0.012470 is 3.8% of average load 0.329358 LDB: TIME 40872.8 LOAD: AVG 0.329358 MAX 0.355842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40872.8 LOAD: AVG 0.329358 MAX 0.355842 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40872.8 LOAD: AVG 0.329358 MAX 0.348774 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40872.9 LDB: =============== DONE WITH MIGRATION ================ 40872.9 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 335.084 108.949 -75.7421 108.949 375.084 270.506 -75.7421 270.506 -391.599 GPRESSURE: 42910000 290.589 109.302 4.42548 202.878 411.726 392.655 -31.9891 239.73 -328.005 PRESSAVG: 42910000 56.9429 -28.6427 30.2153 -28.6427 -36.7788 12.8963 30.2153 12.8963 -21.4395 GPRESSAVG: 42910000 57.9135 -27.6593 31.6263 -27.8418 -37.6626 14.601 27.1996 14.3825 -21.1935 TIMING: 42910000 CPU: 40873.2, 0.00966399/step Wall: 40873.2, 0.00966399/step, 19.0327 hours remaining, 3938.921875 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: 42910000 1924.7154 10435.7393 6815.1393 97.6094 -81590.3056 742.6293 0.0000 0.0000 24302.5971 -37271.8758 308.8406 -61574.4729 -37090.2562 309.5530 106.1897 124.7698 350260.6122 -0.4251 -0.3142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42910000 PRESSURE: 42910500 247.22 -267.621 227.636 -267.621 392.36 -36.3443 227.636 -36.3443 207.157 GPRESSURE: 42910500 365.689 -221.504 223.435 -299.867 352.12 -59.4278 217.635 -82.401 159.759 PRESSAVG: 42910500 15.1644 -23.0602 67.9184 -23.0602 32.9801 -17.2021 67.9184 -17.2021 14.8465 GPRESSAVG: 42910500 14.0403 -24.9556 66.0424 -24.1281 33.468 -16.1226 69.2771 -20.7552 14.8508 TIMING: 42910500 CPU: 40878, 0.00963527/step Wall: 40878, 0.00963527/step, 18.9748 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42910500 1872.6248 10336.3043 6870.2844 87.6556 -81824.3834 864.4338 0.0000 0.0000 24320.6127 -37472.4679 309.0695 -61793.0806 -37286.7046 309.1027 282.2454 292.5229 350429.8428 20.9970 20.7864 PRESSURE: 42911000 -567.761 279.9 -33.1234 279.9 -73.9769 183.992 -33.1234 183.992 -474.093 GPRESSURE: 42911000 -364.95 238.831 89.7116 313.873 -40.1727 24.9531 211.455 41.8295 -610.005 PRESSAVG: 42911000 16.7719 -3.5493 39.9897 -3.5493 12.9871 0.933829 39.9897 0.933829 2.56827 GPRESSAVG: 42911000 15.9275 -2.97353 42.1921 -1.92738 11.9176 -0.267834 41.2576 1.3902 2.59158 TIMING: 42911000 CPU: 40882.8, 0.00964821/step Wall: 40882.8, 0.0096482/step, 18.9989 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42911000 1910.8168 10501.6392 6896.2544 92.4586 -81428.0174 376.8440 0.0000 0.0000 24488.7806 -37161.2239 311.2066 -61650.0045 -36981.3951 308.4711 -371.9434 -338.3759 350683.5513 10.7758 10.1455 LDB: ============= START OF LOAD BALANCING ============== 40888 LDB: ============== END OF LOAD BALANCING =============== 40888 LDB: =============== DONE WITH MIGRATION ================ 40888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40888.3 LDB: Largest compute 95 load 0.041667 is 12.6% of average load 0.329474 LDB: Average compute 0.012476 is 3.8% of average load 0.329474 LDB: TIME 40888.3 LOAD: AVG 0.329474 MAX 0.358631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40888.4 LOAD: AVG 0.329474 MAX 0.358631 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40888.4 LOAD: AVG 0.329474 MAX 0.348861 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40888.4 LDB: =============== DONE WITH MIGRATION ================ 40888.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42911500 -216.406 -157.368 -58.0518 -157.368 343.198 82.8901 -58.0518 82.8901 182.678 GPRESSURE: 42911500 -109.496 -214.697 -88.4479 -169.5 364.51 28.8592 -31.6033 80.8087 159.373 PRESSAVG: 42911500 -27.3688 12.0363 31.7413 12.0363 26.1786 -29.3863 31.7413 -29.3863 3.40511 GPRESSAVG: 42911500 -26.7536 10.6452 35.35 11.1743 26.7377 -26.5372 31.5643 -27.1353 3.49777 TIMING: 42911500 CPU: 40887.7, 0.00973898/step Wall: 40887.7, 0.00973898/step, 19.1763 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42911500 1898.8848 10484.8922 6884.9153 94.4699 -81244.2653 601.8676 0.0000 0.0000 24459.5609 -36819.6744 310.8353 -61279.2354 -36642.0589 310.7631 103.1568 138.1289 350881.6576 0.7383 1.1606 PRESSURE: 42912000 319.561 307.504 -148.269 307.504 -171.443 -136.745 -148.269 -136.745 165.659 GPRESSURE: 42912000 306.631 127.687 28.8051 198.129 -203.703 -94.6106 49.7984 -97.0941 297.694 PRESSAVG: 42912000 36.355 -30.793 30.8832 -30.793 -2.89539 -22.138 30.8832 -22.138 7.54898 GPRESSAVG: 42912000 36.768 -28.7485 29.9435 -31.1717 -4.33211 -21.0429 31.2611 -21.5567 8.00303 TIMING: 42912000 CPU: 40892.5, 0.00964234/step Wall: 40892.5, 0.00964234/step, 18.9847 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42912000 1871.4484 10398.8287 6893.5561 95.8694 -81283.3228 726.6677 0.0000 0.0000 24385.3956 -36911.5569 309.8928 -61296.9525 -36733.9052 311.2423 104.5925 133.5406 350965.2753 13.6695 13.4796 PRESSURE: 42912500 655.632 68.3516 38.8617 68.3516 -257.079 -149.116 38.8617 -149.116 103.52 GPRESSURE: 42912500 484.321 -208.436 104.766 -59.2315 -73.7519 -103.541 16.9967 -150.402 130.608 PRESSAVG: 42912500 49.3633 -29.9648 -13.7329 -29.9648 -53.1197 2.29713 -13.7329 2.29713 0.655144 GPRESSAVG: 42912500 49.2938 -30.7213 -13.1576 -30.8519 -52.5202 3.61614 -13.8131 1.63555 0.758457 TIMING: 42912500 CPU: 40897.3, 0.00963106/step Wall: 40897.3, 0.00963106/step, 18.9611 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42912500 1943.5188 10395.6507 6936.4231 95.2192 -81126.5380 582.8638 0.0000 0.0000 24490.9683 -36681.8942 311.2344 -61172.8625 -36501.5841 310.7471 167.3578 180.3921 351163.9953 -1.0338 -0.8227 LDB: ============= START OF LOAD BALANCING ============== 40903.4 LDB: ============== END OF LOAD BALANCING =============== 40903.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40903.4 LDB: ============= START OF LOAD BALANCING ============== 40903.8 LDB: Largest compute 2661 load 0.040973 is 12.5% of average load 0.328572 LDB: Average compute 0.012406 is 3.8% of average load 0.328572 LDB: TIME 40903.8 LOAD: AVG 0.328572 MAX 0.358088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40903.8 LOAD: AVG 0.328572 MAX 0.358088 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40903.8 LOAD: AVG 0.328572 MAX 0.347925 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40903.8 LDB: =============== DONE WITH MIGRATION ================ 40903.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42913000 -213.051 -335.823 203.572 -335.823 -174.114 290.728 203.572 290.728 -430.079 GPRESSURE: 42913000 -300.343 -216.913 177.886 -218.907 -125.37 257.425 433.171 386.037 -402.155 PRESSAVG: 42913000 -6.19624 -43.4801 38.1384 -43.4801 -78.9193 -38.3161 38.1384 -38.3161 2.30306 GPRESSAVG: 42913000 -6.37708 -44.8202 40.0069 -42.239 -76.81 -39.6627 38.4427 -37.1297 1.9804 TIMING: 42913000 CPU: 40902.2, 0.00970258/step Wall: 40902.2, 0.00970258/step, 19.1006 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42913000 1928.3203 10406.8456 6875.9204 107.4884 -81355.4434 559.8519 0.0000 0.0000 24613.5255 -36863.4914 312.7919 -61477.0168 -36679.5088 310.8564 -272.4145 -275.9558 351852.4004 -27.6042 -27.0689 PRESSURE: 42913500 -432.799 -78.4129 139.754 -78.4129 254.205 -149.247 139.754 -149.247 592.356 GPRESSURE: 42913500 -422.494 -134.652 94.3343 -189.882 211.51 -20.5316 277.327 4.50035 659.029 PRESSAVG: 42913500 14.4068 -8.46984 24.2042 -8.46984 -12.7458 -16.1029 24.2042 -16.1029 -1.11125 GPRESSAVG: 42913500 14.5221 -9.18224 23.5014 -9.21364 -13.7378 -15.6217 23.843 -14.4567 -0.0347221 TIMING: 42913500 CPU: 40907, 0.00961052/step Wall: 40907, 0.00961052/step, 18.918 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42913500 1901.8711 10438.5810 6854.9635 98.5647 -81521.2106 810.3062 0.0000 0.0000 24347.2320 -37069.6922 309.4078 -61416.9242 -36891.3531 310.4412 137.9210 149.3484 350771.7291 0.1833 0.2498 PRESSURE: 42914000 -62.4357 -438.801 -166.254 -438.801 -105.164 -299.283 -166.254 -299.283 -575.159 GPRESSURE: 42914000 -200.951 -515.418 -270.201 -413.667 -43.6749 -259.113 -93.7103 -103.617 -403.872 PRESSAVG: 42914000 8.53755 -44.8659 26.4582 -44.8659 -5.4415 -27.719 26.4582 -27.719 7.8239 GPRESSAVG: 42914000 9.09808 -44.453 27.7472 -45.5926 -5.7454 -26.842 27.2771 -28.4676 8.18149 TIMING: 42914000 CPU: 40911.8, 0.00960604/step Wall: 40911.8, 0.00960603/step, 18.9079 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42914000 1948.2427 10403.3081 6876.9138 92.0090 -81515.9441 627.6952 0.0000 0.0000 24497.2259 -37070.5496 311.3139 -61567.7754 -36896.2677 309.9473 -247.5861 -216.1658 350898.9760 3.6400 3.8447 PRESSURE: 42914500 451.23 287.491 -118.12 287.491 679.01 235.024 -118.12 235.024 67.2005 GPRESSURE: 42914500 384.462 142.633 60.7783 374.732 662.668 306.336 -131.326 328.472 163.785 PRESSAVG: 42914500 45.6907 -16.7248 60.7029 -16.7248 -33.601 22.5589 60.7029 22.5589 0.530356 GPRESSAVG: 42914500 43.5409 -14.8911 60.2173 -15.0699 -34.1888 22.406 59.8865 22.1314 0.440969 TIMING: 42914500 CPU: 40916.6, 0.00955144/step Wall: 40916.6, 0.00955145/step, 18.7991 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42914500 1847.3078 10369.6389 6894.3522 88.8394 -81533.8430 786.4157 0.0000 0.0000 24476.9185 -37070.3704 311.0559 -61547.2889 -36881.2927 310.5574 399.1467 403.6383 350164.3453 4.2067 3.2644 LDB: ============= START OF LOAD BALANCING ============== 40918.8 LDB: ============== END OF LOAD BALANCING =============== 40918.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40918.8 LDB: ============= START OF LOAD BALANCING ============== 40919.1 LDB: Largest compute 2522 load 0.041500 is 12.5% of average load 0.330988 LDB: Average compute 0.012475 is 3.8% of average load 0.330988 LDB: TIME 40919.2 LOAD: AVG 0.330988 MAX 0.352813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40919.2 LOAD: AVG 0.330988 MAX 0.352813 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40919.2 LOAD: AVG 0.330988 MAX 0.350623 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40919.2 LDB: =============== DONE WITH MIGRATION ================ 40919.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42915000 -132.116 62.5869 240.995 62.5869 -212.443 -253.57 240.995 -253.57 19.37 GPRESSURE: 42915000 -185.616 -96.3245 102.082 105.099 -119.743 -146.851 397.761 -358.295 42.501 PRESSAVG: 42915000 25.8812 -10.2656 91.3913 -10.2656 -36.2324 72.033 91.3913 72.033 -6.6843 GPRESSAVG: 42915000 24.6267 -8.78072 93.2281 -8.71618 -34.3942 70.7389 92.2636 73.1181 -7.28313 TIMING: 42915000 CPU: 40921.4, 0.00964801/step Wall: 40921.4, 0.009648/step, 18.9878 hours remaining, 3938.921875 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: 42915000 1930.9956 10422.0638 6892.4472 93.2182 -81317.3047 482.6824 0.0000 0.0000 24548.5547 -36947.3428 311.9662 -61495.8975 -36763.3611 310.2284 -108.3964 -87.6193 351041.0852 -5.6785 -5.6835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42915000 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: 42915500 -192.665 129.66 44.72 129.66 114.207 319.44 44.72 319.44 142.247 GPRESSURE: 42915500 -208.581 207.189 271.558 -41.1159 226.946 334.276 80.4253 168.733 108.882 PRESSAVG: 42915500 30.6164 -33.6688 9.65575 -33.6688 -57.3438 -21.7985 9.65575 -21.7985 -1.00788 GPRESSAVG: 42915500 30.9164 -34.0105 9.65829 -34.6092 -56.9149 -21.0748 6.58892 -24.1227 -1.29378 TIMING: 42915500 CPU: 40926.2, 0.00963359/step Wall: 40926.2, 0.00963359/step, 18.9581 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42915500 1916.0856 10365.6905 6860.1569 89.1983 -81580.0053 740.4401 0.0000 0.0000 24277.2136 -37331.2203 308.5180 -61608.4339 -37144.4313 309.9879 21.2630 42.4154 351225.1559 -9.2451 -9.0974 PRESSURE: 42916000 -381.53 280.706 252.702 280.706 -72.4516 -196.534 252.702 -196.534 144.811 GPRESSURE: 42916000 -391.437 94.5296 166.81 215.233 72.0307 -113.494 153.69 -2.79913 56.7999 PRESSAVG: 42916000 -4.49918 -25.6058 -82.472 -25.6058 -58.6228 21.6996 -82.472 21.6996 -9.43713 GPRESSAVG: 42916000 -4.00166 -25.6236 -84.7305 -23.024 -58.0404 22.4107 -81.1773 21.547 -10.3302 TIMING: 42916000 CPU: 40931, 0.00965102/step Wall: 40931, 0.00965102/step, 18.9911 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42916000 1925.4890 10328.1226 6912.7605 91.5975 -81554.6998 630.6033 0.0000 0.0000 24303.8005 -37362.3265 308.8559 -61666.1270 -37186.7141 309.0847 -103.0568 -87.5354 352009.8007 -24.1864 -24.1241 LDB: ============= START OF LOAD BALANCING ============== 40934.2 LDB: ============== END OF LOAD BALANCING =============== 40934.2 LDB: =============== DONE WITH MIGRATION ================ 40934.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40934.6 LDB: Largest compute 2464 load 0.044229 is 13.4% of average load 0.330185 LDB: Average compute 0.012467 is 3.8% of average load 0.330185 LDB: TIME 40934.6 LOAD: AVG 0.330185 MAX 0.358406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40934.6 LOAD: AVG 0.330185 MAX 0.358406 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40934.6 LOAD: AVG 0.330185 MAX 0.34917 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40934.6 LDB: =============== DONE WITH MIGRATION ================ 40934.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42916500 297.231 -98.2736 28.7845 -98.2736 -19.3227 -40.827 28.7845 -40.827 304.408 GPRESSURE: 42916500 278.243 -63.0165 -30.2611 19.9211 -34.5699 -161.437 -140.402 -73.3232 407.653 PRESSAVG: 42916500 -8.39889 -74.1329 -2.81486 -74.1329 15.3234 -35.3083 -2.81486 -35.3083 19.0185 GPRESSAVG: 42916500 -7.86794 -74.8853 -2.91458 -73.0033 16.3461 -36.8669 -2.98292 -33.2073 19.5201 TIMING: 42916500 CPU: 40935.9, 0.00968478/step Wall: 40935.9, 0.00968478/step, 19.0561 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42916500 1882.4493 10305.3651 6894.8245 89.0961 -81569.2738 677.2726 0.0000 0.0000 24264.8626 -37455.4036 308.3610 -61720.2662 -37278.7033 309.0891 194.1054 217.1085 350817.7570 8.6477 9.3328 PRESSURE: 42917000 -480.344 -106.516 300.054 -106.516 -129.609 -267.55 300.054 -267.55 -482.033 GPRESSURE: 42917000 -429.494 -177.58 353.352 -9.69167 -265.925 -17.3329 330.422 -106.749 -370.108 PRESSAVG: 42917000 62.4789 -57.7503 21.7692 -57.7503 -40.0803 -53.5287 21.7692 -53.5287 25.1242 GPRESSAVG: 42917000 61.9384 -58.8553 22.5779 -58.0546 -38.9232 -52.7548 23.046 -54.6751 24.216 TIMING: 42917000 CPU: 40940.7, 0.00961023/step Wall: 40940.7, 0.00961023/step, 18.9081 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42917000 1891.5398 10355.1303 6870.7489 92.1202 -81271.9525 345.9443 0.0000 0.0000 24541.3041 -37175.1649 311.8741 -61716.4689 -36991.4953 309.1054 -363.9956 -355.1756 351657.6718 15.8409 15.7437 PRESSURE: 42917500 -5.47569 -332.381 113.334 -332.381 58.3138 -24.5383 113.334 -24.5383 -319.179 GPRESSURE: 42917500 -94.8186 -361.424 31.6252 -226.316 69.2514 -180.062 59.8913 -14.6583 -213.168 PRESSAVG: 42917500 27.6139 -92.6661 13.3183 -92.6661 2.38383 -33.6333 13.3183 -33.6333 24.4695 GPRESSAVG: 42917500 27.4555 -94.1259 13.7338 -91.1266 1.06144 -35.885 13.011 -33.432 23.3572 TIMING: 42917500 CPU: 40945.5, 0.00961114/step Wall: 40945.5, 0.00961114/step, 18.9086 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42917500 1904.2368 10535.5159 6906.8193 87.8527 -81623.5666 613.8148 0.0000 0.0000 24099.3573 -37475.9698 306.2578 -61575.3272 -37305.2487 309.2499 -88.7804 -79.5783 350855.5139 18.1557 17.2914 LDB: ============= START OF LOAD BALANCING ============== 40949.6 LDB: ============== END OF LOAD BALANCING =============== 40949.6 LDB: =============== DONE WITH MIGRATION ================ 40949.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40950 LDB: Largest compute 2465 load 0.044461 is 13.5% of average load 0.328846 LDB: Average compute 0.012406 is 3.8% of average load 0.328846 LDB: TIME 40950 LOAD: AVG 0.328846 MAX 0.355604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40950 LOAD: AVG 0.328846 MAX 0.355604 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40950 LOAD: AVG 0.328846 MAX 0.347413 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40950 LDB: =============== DONE WITH MIGRATION ================ 40950 Info: useSync: 1 useProxySync: 0 PRESSURE: 42918000 -249.493 -651.455 163.045 -651.455 66.6557 59.8331 163.045 59.8331 157.235 GPRESSURE: 42918000 -228.902 -505.47 179.909 -616.437 96.6496 133.049 49.7095 -60.8808 198.039 PRESSAVG: 42918000 15.1379 -41.7263 22.7302 -41.7263 -45.2866 -65.8643 22.7302 -65.8643 -1.06634 GPRESSAVG: 42918000 15.0865 -42.9572 23.0753 -39.2946 -45.522 -64.6655 24.4973 -67.527 -3.6168 TIMING: 42918000 CPU: 40950.3, 0.00970309/step Wall: 40950.3, 0.00970309/step, 19.0881 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42918000 1867.5887 10396.0295 6842.4525 89.7656 -81856.4349 924.4678 0.0000 0.0000 24401.4547 -37334.6761 310.0969 -61736.1308 -37141.0341 308.5824 -8.5341 21.9290 350530.8837 -10.4050 -11.3508 PRESSURE: 42918500 -441.07 -65.6455 323.668 -65.6455 -531.021 -159.647 323.668 -159.647 -396.11 GPRESSURE: 42918500 -419.28 -64.2323 244.809 -164.733 -449.097 -177.057 122.599 -180.798 -447.6 PRESSAVG: 42918500 52.6003 -69.2671 76.8886 -69.2671 -89.6861 16.6359 76.8886 16.6359 -0.61678 GPRESSAVG: 42918500 53.3515 -68.6496 76.9924 -71.1252 -89.4637 16.8272 75.6426 16.1889 0.879097 TIMING: 42918500 CPU: 40955.1, 0.0095816/step Wall: 40955.1, 0.0095816/step, 18.8478 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42918500 1923.2208 10371.8453 6966.3658 104.6635 -81331.6976 597.5654 0.0000 0.0000 24445.4885 -36922.5485 310.6564 -61368.0369 -36743.7398 309.2132 -456.0668 -438.6589 351462.5588 -12.5675 -11.7444 PRESSURE: 42919000 -916.879 -264.472 -174.058 -264.472 -211.967 -132.473 -174.058 -132.473 -868.206 GPRESSURE: 42919000 -848.697 -307.748 -98.2739 -310.169 -158.702 -15.2888 8.94993 -174.838 -930.321 PRESSAVG: 42919000 5.51784 -33.4086 -30.1327 -33.4086 -27.4849 -11.8483 -30.1327 -11.8483 10.4991 GPRESSAVG: 42919000 4.7182 -33.5667 -26.9656 -33.1318 -27.0967 -11.5929 -30.5313 -12.8339 9.59132 TIMING: 42919000 CPU: 40960, 0.00967174/step Wall: 40960, 0.00967174/step, 19.0238 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42919000 1943.3454 10424.9594 6907.8610 88.4960 -81248.2332 442.1646 0.0000 0.0000 24563.2543 -36878.1524 312.1530 -61441.4068 -36699.0189 310.2005 -665.6842 -645.9067 351587.2414 -3.8226 -4.2624 LDB: ============= START OF LOAD BALANCING ============== 40965 LDB: ============== END OF LOAD BALANCING =============== 40965 LDB: =============== DONE WITH MIGRATION ================ 40965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40965.4 LDB: Largest compute 100 load 0.043318 is 13.2% of average load 0.329327 LDB: Average compute 0.012462 is 3.8% of average load 0.329327 LDB: TIME 40965.4 LOAD: AVG 0.329327 MAX 0.36016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40965.4 LOAD: AVG 0.329327 MAX 0.36016 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40965.4 LOAD: AVG 0.329327 MAX 0.348698 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40965.4 LDB: =============== DONE WITH MIGRATION ================ 40965.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42919500 400.837 -114.419 -25.3223 -114.419 376.445 -296.715 -25.3223 -296.715 69.4687 GPRESSURE: 42919500 455.33 -107.033 15.7498 -159.852 254.044 -262.404 -106.704 -130.674 125.091 PRESSAVG: 42919500 -18.6544 -86.9623 16.9506 -86.9623 -43.8314 19.8023 16.9506 19.8023 13.8276 GPRESSAVG: 42919500 -18.9535 -87.2137 17.1016 -85.4407 -45.088 18.7043 16.0263 22.3102 14.2155 TIMING: 42919500 CPU: 40964.8, 0.00965363/step Wall: 40964.8, 0.00965363/step, 18.9868 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42919500 1914.9758 10432.5028 6902.9981 84.7313 -81672.6376 874.3005 0.0000 0.0000 24418.6709 -37044.4583 310.3156 -61463.1292 -36862.3372 310.0832 282.2502 278.1550 348634.9785 -16.2194 -16.6087 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 178.579 62.6309 -435.451 62.6309 -126.399 -35.1843 -435.451 -35.1843 -86.0928 GPRESSURE: 42920000 208.938 68.5637 -399.304 49.0181 -119.682 -22.2294 -176.922 -94.2249 -57.2355 PRESSAVG: 42920000 9.08211 -31.2059 -43.9881 -31.2059 -4.54347 -29.168 -43.9881 -29.168 29.4151 GPRESSAVG: 42920000 9.88562 -32.0264 -43.4046 -31.0421 -6.00611 -29.2386 -42.8985 -29.9067 29.2946 TIMING: 42920000 CPU: 40969.6, 0.00967461/step Wall: 40969.6, 0.00967461/step, 19.0267 hours remaining, 3938.921875 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: 42920000 1865.4284 10221.5714 6887.7090 97.9411 -81391.2126 661.0925 0.0000 0.0000 24329.5493 -37327.9209 309.1831 -61657.4702 -37143.7180 309.7308 -11.3044 10.6734 351267.0651 11.3179 11.0580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42920000 PRESSURE: 42920500 646.684 -35.6831 -68.5471 -35.6831 459.54 -49.0711 -68.5471 -49.0711 -136.926 GPRESSURE: 42920500 530.5 -23.1841 -115.522 -304.433 513.929 91.1846 -140.472 -48.9049 -16.6263 PRESSAVG: 42920500 41.2429 -31.3602 2.78279 -31.3602 -38.3544 53.0434 2.78279 53.0434 13.7489 GPRESSAVG: 42920500 40.2765 -32.4519 3.94551 -32.5674 -39.87 53.0695 1.99289 52.7302 14.8422 TIMING: 42920500 CPU: 40974.5, 0.00963643/step Wall: 40974.5, 0.00963643/step, 18.9503 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42920500 1886.9590 10226.0859 6907.8694 97.0535 -81720.2839 865.3645 0.0000 0.0000 24416.2968 -37320.6548 310.2855 -61736.9516 -37144.7975 308.7917 323.0994 342.6009 348510.8493 5.5458 5.0829 LDB: ============= START OF LOAD BALANCING ============== 40980.5 LDB: ============== END OF LOAD BALANCING =============== 40980.5 LDB: =============== DONE WITH MIGRATION ================ 40980.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40980.9 LDB: Largest compute 77 load 0.045087 is 13.6% of average load 0.331765 LDB: Average compute 0.012483 is 3.8% of average load 0.331765 LDB: TIME 40980.9 LOAD: AVG 0.331765 MAX 0.357805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40980.9 LOAD: AVG 0.331765 MAX 0.357805 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40980.9 LOAD: AVG 0.331765 MAX 0.350535 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40980.9 LDB: =============== DONE WITH MIGRATION ================ 40980.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42921000 -275.515 -24.6084 -234.668 -24.6084 -465.315 194.51 -234.668 194.51 116.994 GPRESSURE: 42921000 -171.789 -104.18 -151.16 -81.5575 -394.092 132.732 -216.927 129.624 33.5279 PRESSAVG: 42921000 -59.4369 -60.4304 35.4477 -60.4304 41.7401 40.8345 35.4477 40.8345 2.49086 GPRESSAVG: 42921000 -60.1002 -60.7792 35.9643 -58.9745 41.9836 38.4458 34.2788 41.0703 1.83441 TIMING: 42921000 CPU: 40979.3, 0.00968985/step Wall: 40979.3, 0.00968985/step, 19.054 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42921000 1955.0989 10520.6700 6893.6287 88.4058 -81564.9315 594.8098 0.0000 0.0000 24278.9731 -37233.3451 308.5403 -61512.3182 -37068.7363 309.1128 -207.9454 -177.4511 349658.5314 -5.0686 -5.4274 PRESSURE: 42921500 -53.2228 -298.364 3.19492 -298.364 -86.7196 206.698 3.19491 206.698 549.458 GPRESSURE: 42921500 11.5122 -259.282 -171.219 -268.726 -83.3537 319.604 -91.3781 171.159 510.928 PRESSAVG: 42921500 -15.398 -57.5487 -1.37168 -57.5487 -12.9127 29.5222 -1.37168 29.5222 -7.89675 GPRESSAVG: 42921500 -16.0124 -55.4846 -1.80908 -58.0884 -11.7386 30.3903 0.540149 29.0458 -7.08074 TIMING: 42921500 CPU: 40984.1, 0.00967574/step Wall: 40984.1, 0.00967574/step, 19.0249 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42921500 1918.6120 10451.8621 6889.8173 85.5434 -81600.6995 720.8700 0.0000 0.0000 24342.6837 -37191.3109 309.3500 -61533.9946 -37015.2838 309.6039 136.5051 146.3620 349551.3598 -12.0691 -11.6106 PRESSURE: 42922000 176.824 316.313 30.6729 316.313 -170.081 -108.864 30.6729 -108.864 -164.019 GPRESSURE: 42922000 384.333 394.505 81.8117 138.562 -257.028 -147.167 181.426 -261.076 -213.64 PRESSAVG: 42922000 79.5083 -45.8412 13.755 -45.8412 -57.5517 -9.41649 13.755 -9.41649 3.18353 GPRESSAVG: 42922000 80.6354 -46.6047 15.1963 -46.6592 -56.9872 -9.85191 12.6938 -9.39422 3.67045 TIMING: 42922000 CPU: 40989, 0.00966866/step Wall: 40989, 0.00966866/step, 19.0097 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42922000 1909.5694 10346.9181 6883.1310 86.7042 -81154.9540 416.0551 0.0000 0.0000 24467.3532 -37045.2231 310.9343 -61512.5763 -36866.7205 310.6047 -52.4252 -28.7787 349816.1316 8.3801 9.1062 PRESSURE: 42922500 35.7638 -11.1864 184.22 -11.1864 526.452 85.6893 184.22 85.6893 141.807 GPRESSURE: 42922500 19.839 -92.9203 -4.56284 47.8472 617.261 45.9839 333.015 118.776 148.534 PRESSAVG: 42922500 45.2903 -61.9513 36.0646 -61.9513 -11.2213 -16.4323 36.0646 -16.4323 8.27474 GPRESSAVG: 42922500 45.2761 -61.0913 35.6729 -63.7678 -12.2441 -16.6778 33.8732 -18.6079 9.45448 TIMING: 42922500 CPU: 40993.8, 0.00960566/step Wall: 40993.8, 0.00960566/step, 18.8845 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42922500 1884.9788 10343.3163 6954.4633 88.9544 -81527.9664 621.1738 0.0000 0.0000 24530.9137 -37104.1661 311.7420 -61635.0798 -36931.4535 310.8693 234.6742 261.8782 350986.0413 14.1146 14.1622 LDB: ============= START OF LOAD BALANCING ============== 40996 LDB: ============== END OF LOAD BALANCING =============== 40996 LDB: =============== DONE WITH MIGRATION ================ 40996 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40996.3 LDB: Largest compute 77 load 0.044004 is 13.3% of average load 0.331109 LDB: Average compute 0.012449 is 3.8% of average load 0.331109 LDB: TIME 40996.4 LOAD: AVG 0.331109 MAX 0.370652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 40996.4 LOAD: AVG 0.331109 MAX 0.370652 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 40996.4 LOAD: AVG 0.331109 MAX 0.349403 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 40996.4 LDB: =============== DONE WITH MIGRATION ================ 40996.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42923000 -333.489 -266.511 5.0049 -266.511 35.203 290.888 5.0049 290.888 490.855 GPRESSURE: 42923000 -246.522 -229.95 -106.959 -312.145 -93.8087 478.498 60.5425 400.878 530.75 PRESSAVG: 42923000 38.2629 -102.408 14.6837 -102.408 -55.2451 13.1139 14.6837 13.1139 -12.5274 GPRESSAVG: 42923000 37.6924 -103.608 14.6105 -100.8 -55.908 11.8317 16.6552 15.4574 -12.087 TIMING: 42923000 CPU: 40998.6, 0.00965512/step Wall: 40998.6, 0.00965512/step, 18.9804 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42923000 1893.2890 10454.3161 6920.9524 81.7005 -81618.4259 713.1122 0.0000 0.0000 24372.7397 -37182.3159 309.7319 -61555.0556 -36999.0559 310.0426 64.1896 63.4730 351191.1171 -9.8365 -10.1009 PRESSURE: 42923500 286.498 -447.549 -216.998 -447.549 -287.599 258.182 -216.998 258.182 -133.441 GPRESSURE: 42923500 123.458 -223.166 -374.584 -340.954 -91.1688 95.1996 -48.5362 231.73 -70.5529 PRESSAVG: 42923500 10.6435 -11.7582 -3.6046 -11.7582 -36.8603 39.3119 -3.6046 39.3119 -4.69698 GPRESSAVG: 42923500 10.3444 -9.89561 -3.42647 -9.80357 -35.7318 37.7419 -1.54352 38.5465 -3.22666 TIMING: 42923500 CPU: 41003.4, 0.00964034/step Wall: 41003.4, 0.00964035/step, 18.95 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42923500 1885.4674 10416.7731 6922.9573 97.4716 -81653.0061 708.2303 0.0000 0.0000 24455.7487 -37166.3577 310.7868 -61622.1063 -36992.6014 310.4225 -44.8471 -12.7547 349969.5961 -10.3046 -9.5380 PRESSURE: 42924000 -279.065 -292.096 -438.663 -292.096 72.1588 -305.668 -438.663 -305.668 -288.989 GPRESSURE: 42924000 -203.912 -394.176 -373.613 -389.813 -9.74738 -370.805 -326.455 -126.999 -237.282 PRESSAVG: 42924000 57.3296 -38.6291 48.2928 -38.6291 -53.5629 -50.1739 48.2928 -50.1739 8.39939 GPRESSAVG: 42924000 58.1746 -39.4319 47.373 -38.3983 -56.0709 -47.8722 49.3852 -50.064 7.96733 TIMING: 42924000 CPU: 41008.3, 0.00969648/step Wall: 41008.3, 0.00969648/step, 19.059 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42924000 1910.1082 10375.9062 6907.4017 79.8999 -81573.4748 649.9493 0.0000 0.0000 24180.2812 -37469.9282 307.2862 -61650.2094 -37296.6860 309.1425 -165.2984 -150.3137 350047.5207 4.0553 3.3570 LDB: ============= START OF LOAD BALANCING ============== 41011.4 LDB: ============== END OF LOAD BALANCING =============== 41011.4 LDB: =============== DONE WITH MIGRATION ================ 41011.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41011.8 LDB: Largest compute 77 load 0.042408 is 12.8% of average load 0.330267 LDB: Average compute 0.012510 is 3.8% of average load 0.330267 LDB: TIME 41011.8 LOAD: AVG 0.330267 MAX 0.354451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41011.8 LOAD: AVG 0.330267 MAX 0.354451 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41011.8 LOAD: AVG 0.330267 MAX 0.349135 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41011.8 LDB: =============== DONE WITH MIGRATION ================ 41011.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42924500 406.207 -153.686 -115.365 -153.686 -400.028 -87.1237 -115.365 -87.1237 27.0219 GPRESSURE: 42924500 483.18 -39.8697 -84.4053 -108.406 -284.167 -11.4854 -85.8878 -29.8156 -128.082 PRESSAVG: 42924500 56.9445 -37.0685 5.29853 -37.0685 -86.6933 -36.3226 5.29853 -36.3226 -49.2666 GPRESSAVG: 42924500 58.1192 -37.0166 5.22142 -37.3894 -87.0172 -37.0373 3.93772 -38.5171 -50.2603 TIMING: 42924500 CPU: 41013.1, 0.00968106/step Wall: 41013.1, 0.00968106/step, 19.0273 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42924500 1904.1328 10344.3851 6954.5601 94.9177 -81313.5318 457.4904 0.0000 0.0000 24423.4269 -37134.6188 310.3761 -61558.0457 -36964.9834 309.8575 11.0667 23.6438 350900.8941 -26.3384 -26.3861 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 -534.054 -205.483 -18.203 -205.483 529.29 315.349 -18.203 315.349 351.518 GPRESSURE: 42925000 -485.073 -143.796 70.8278 -125.681 532.273 279.879 -73.016 300.212 421.11 PRESSAVG: 42925000 48.482 -3.66331 -1.18417 -3.66331 -38.4887 -83.3566 -1.18417 -83.3566 24.19 GPRESSAVG: 42925000 47.3009 -4.79921 -0.828067 -3.78634 -37.8311 -84.7458 -2.61193 -82.024 24.1992 TIMING: 42925000 CPU: 41017.9, 0.00967157/step Wall: 41017.9, 0.00967157/step, 19.0073 hours remaining, 3938.921875 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: 42925000 1919.8567 10330.5899 6895.0479 98.3313 -81958.2450 861.6788 0.0000 0.0000 24475.7580 -37376.9825 311.0411 -61852.7404 -37188.8803 309.4208 115.5848 156.1031 350565.0976 11.3944 11.2230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42925000 PRESSURE: 42925500 -138.549 385.338 240.482 385.338 -819.456 -347.636 240.482 -347.636 -473.445 GPRESSURE: 42925500 50.6609 96.3009 232.606 281.694 -882.951 -309.145 277.552 -351.393 -566.135 PRESSAVG: 42925500 11.3139 -6.20928 -19.918 -6.20928 -33.0685 -12.6078 -19.918 -12.6078 35.8436 GPRESSAVG: 42925500 11.8233 -5.14015 -22.7106 -6.96674 -33.5574 -13.263 -18.3093 -13.0762 35.97 TIMING: 42925500 CPU: 41022.8, 0.00965287/step Wall: 41022.8, 0.00965287/step, 18.9692 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42925500 1922.1925 10358.1060 6905.2064 90.3115 -81579.9108 517.1833 0.0000 0.0000 24461.7580 -37325.1531 310.8632 -61786.9111 -37155.8180 309.4423 -477.1497 -466.1417 350402.0466 4.6963 4.7453 LDB: ============= START OF LOAD BALANCING ============== 41026.9 LDB: ============== END OF LOAD BALANCING =============== 41026.9 LDB: =============== DONE WITH MIGRATION ================ 41026.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41027.3 LDB: Largest compute 78 load 0.042789 is 13.0% of average load 0.330096 LDB: Average compute 0.012494 is 3.8% of average load 0.330096 LDB: TIME 41027.3 LOAD: AVG 0.330096 MAX 0.361812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41027.3 LOAD: AVG 0.330096 MAX 0.361812 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41027.3 LOAD: AVG 0.330096 MAX 0.348333 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41027.3 LDB: =============== DONE WITH MIGRATION ================ 41027.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42926000 -126.322 84.2725 354.769 84.2725 -240.245 161.256 354.769 161.256 4.10073 GPRESSURE: 42926000 -93.7094 -124.994 498.678 67.1495 -314.925 35.6668 397.394 177.219 142.653 PRESSAVG: 42926000 116.451 -22.6671 30.1551 -22.6671 -67.9227 -11.7219 30.1551 -11.7219 -14.8683 GPRESSAVG: 42926000 115.012 -22.7676 30.9588 -22.6234 -68.108 -11.373 28.0461 -12.7713 -13.7527 TIMING: 42926000 CPU: 41027.6, 0.00967935/step Wall: 41027.6, 0.00967935/step, 19.0199 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42926000 1892.7896 10406.7363 6931.2296 93.2646 -81609.2405 635.9886 0.0000 0.0000 24516.6471 -37132.5847 311.5607 -61649.2318 -36962.1199 309.6899 -120.8220 -88.6604 348297.6524 11.2201 11.0506 PRESSURE: 42926500 503.908 318.555 -469.721 318.555 240.425 22.0801 -469.721 22.0801 -531.33 GPRESSURE: 42926500 450.367 142.152 -459.209 198.13 328.71 -74.0932 -299.485 17.3534 -505.664 PRESSAVG: 42926500 25.0805 -37.0556 50.9063 -37.0556 -28.4986 -85.1542 50.9063 -85.1542 28.2127 GPRESSAVG: 42926500 25.4442 -37.3274 51.0345 -38.5294 -30.7186 -85.9709 50.9125 -84.9244 29.1137 TIMING: 42926500 CPU: 41032.5, 0.00978738/step Wall: 41032.5, 0.00978738/step, 19.2308 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42926500 1850.5287 10462.4792 6906.1393 89.5303 -81616.8659 624.6783 0.0000 0.0000 24616.9165 -37066.5936 312.8350 -61683.5102 -36885.8748 309.7364 71.0010 91.1374 348088.6305 8.2649 7.9464 PRESSURE: 42927000 176.978 -156.423 171.24 -156.423 348.142 -52.8293 171.24 -52.8293 31.4386 GPRESSURE: 42927000 312.489 -53.2549 96.5237 -63.0049 367.277 63.4407 56.4923 46.7735 -44.1574 PRESSAVG: 42927000 32.8004 1.4531 39.5225 1.4531 -18.2136 16.9971 39.5225 16.9971 23.1514 GPRESSAVG: 42927000 31.7914 1.9513 40.5259 3.32692 -17.5514 18.9215 37.9496 17.6754 20.5979 TIMING: 42927000 CPU: 41037.4, 0.00976782/step Wall: 41037.4, 0.00976782/step, 19.191 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42927000 1887.8585 10453.8717 6907.7316 83.6836 -81605.6588 686.5141 0.0000 0.0000 24497.3021 -37088.6974 311.3149 -61585.9994 -36915.8138 310.1017 185.5195 211.8695 349861.0738 12.5794 11.6126 LDB: ============= START OF LOAD BALANCING ============== 41042.5 LDB: ============== END OF LOAD BALANCING =============== 41042.5 LDB: =============== DONE WITH MIGRATION ================ 41042.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41042.9 LDB: Largest compute 78 load 0.042332 is 12.8% of average load 0.331750 LDB: Average compute 0.012506 is 3.8% of average load 0.331750 LDB: TIME 41042.9 LOAD: AVG 0.33175 MAX 0.352111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41042.9 LOAD: AVG 0.33175 MAX 0.352111 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41042.9 LOAD: AVG 0.33175 MAX 0.349872 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41042.9 LDB: =============== DONE WITH MIGRATION ================ 41042.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42927500 467.016 -36.4245 73.5893 -36.4245 -176.181 53.5513 73.5893 53.5513 407.61 GPRESSURE: 42927500 547.687 -52.7376 -6.91539 -266.36 -147.121 -24.2149 274.583 105.744 409.739 PRESSAVG: 42927500 76.186 -53.0088 74.1682 -53.0088 -98.7226 -19.3763 74.1682 -19.3763 4.05871 GPRESSAVG: 42927500 76.4255 -53.3732 71.1951 -52.1469 -98.5065 -18.9199 75.7357 -17.785 3.87908 TIMING: 42927500 CPU: 41042.2, 0.00970852/step Wall: 41042.2, 0.00970852/step, 19.0732 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42927500 1839.1125 10447.9849 6891.2027 95.9495 -81309.8387 608.2495 0.0000 0.0000 24366.1903 -37061.1492 309.6487 -61427.3396 -36886.8463 310.4033 232.8152 270.1018 349274.1832 -6.1593 -6.0673 PRESSURE: 42928000 -15.4613 44.2201 -43.6755 44.2201 296.535 -109.032 -43.6755 -109.032 608.094 GPRESSURE: 42928000 72.3161 41.9842 21.8944 -143.703 313.658 -164.346 -63.4666 -229.158 630.051 PRESSAVG: 42928000 41.8434 -20.2296 17.516 -20.2296 6.6626 -4.09374 17.516 -4.09374 13.0321 GPRESSAVG: 42928000 40.2937 -21.2178 18.4981 -22.4495 8.85939 -5.42273 17.1848 -5.2737 15.401 TIMING: 42928000 CPU: 41047.1, 0.00975126/step Wall: 41047.1, 0.00975126/step, 19.1558 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42928000 1870.5599 10530.4213 6919.3616 88.5811 -81568.4830 695.8432 0.0000 0.0000 24318.1532 -37145.5627 309.0383 -61463.7159 -36973.7714 310.4160 296.3892 338.6752 348581.6072 20.5127 21.5180 PRESSURE: 42928500 -7.08728 -111.577 -8.23317 -111.577 -295.695 401.303 -8.23317 401.303 1.87428 GPRESSURE: 42928500 -36.2522 -46.227 -29.9288 -270.478 -176.763 323.333 -59.9424 248.254 -95.0013 PRESSAVG: 42928500 30.4058 61.7414 65.4518 61.7414 -28.2687 -80.2876 65.4518 -80.2876 9.87887 GPRESSAVG: 42928500 31.9172 61.4995 68.7021 62.1998 -28.4937 -78.0317 65.1901 -80.0207 8.74783 TIMING: 42928500 CPU: 41052, 0.00975764/step Wall: 41052, 0.00975764/step, 19.167 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42928500 1917.0742 10442.2065 6946.2150 99.9332 -81505.9293 537.2867 0.0000 0.0000 24508.7156 -37054.4981 311.4599 -61563.2137 -36868.4990 310.3989 -100.3026 -102.6722 348534.4502 4.0053 4.0571 LDB: ============= START OF LOAD BALANCING ============== 41058.1 LDB: ============== END OF LOAD BALANCING =============== 41058.1 LDB: =============== DONE WITH MIGRATION ================ 41058.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41058.5 LDB: Largest compute 2463 load 0.041631 is 12.6% of average load 0.331171 LDB: Average compute 0.012501 is 3.8% of average load 0.331171 LDB: TIME 41058.5 LOAD: AVG 0.331171 MAX 0.356318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41058.5 LOAD: AVG 0.331171 MAX 0.356318 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41058.5 LOAD: AVG 0.331171 MAX 0.350187 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41058.5 LDB: =============== DONE WITH MIGRATION ================ 41058.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42929000 128.468 -48.1646 305.276 -48.1646 -212.349 2.7665 305.276 2.7665 -761.201 GPRESSURE: 42929000 231.078 -106.513 319.242 -67.9689 -240.015 273 400.897 76.4946 -831.371 PRESSAVG: 42929000 -10.6362 -7.10546 -3.77593 -7.10546 7.20898 57.202 -3.77593 57.202 4.53124 GPRESSAVG: 42929000 -10.8401 -8.33264 -3.99393 -8.18952 6.70701 55.7715 -3.38147 56.2073 3.55232 TIMING: 42929000 CPU: 41056.9, 0.0098105/step Wall: 41056.9, 0.0098105/step, 19.2695 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42929000 1918.6233 10573.1219 6894.1891 94.8132 -81042.5855 362.1737 0.0000 0.0000 24505.8629 -36693.8013 311.4237 -61199.6642 -36516.2341 310.8774 -281.6941 -280.1026 350726.5460 0.3680 -0.1936 PRESSURE: 42929500 -57.6544 49.8902 74.5072 49.8902 225.701 -14.2556 74.5072 -14.2556 -327.373 GPRESSURE: 42929500 -203.306 63.26 101.377 125.735 179.604 -181.273 162.526 27.0708 -112.943 PRESSAVG: 42929500 14.7745 -45.4398 14.1903 -45.4398 -22.2426 62.4317 14.1903 62.4317 12.6587 GPRESSAVG: 42929500 14.249 -45.1185 13.143 -44.9075 -21.7413 61.3588 17.7373 63.3887 13.0408 TIMING: 42929500 CPU: 41061.8, 0.00975051/step Wall: 41061.8, 0.00975051/step, 19.1503 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42929500 1936.7028 10715.9274 6920.0912 85.0194 -81039.5963 273.8950 0.0000 0.0000 24582.0548 -36525.9057 312.3920 -61107.9604 -36340.4294 312.1098 -53.1087 -45.5482 348965.7660 1.7302 1.8495 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 404.96 109.874 33.2515 109.874 149.322 -127.276 33.2515 -127.276 296.171 GPRESSURE: 42930000 448.282 135.528 63.7189 129.591 215.782 28.1584 -41.5253 -230.698 301.834 PRESSAVG: 42930000 -20.8668 3.84452 93.2995 3.84452 10.612 59.9602 93.2995 59.9602 13.7702 GPRESSAVG: 42930000 -21.1797 5.11893 93.7631 3.97346 11.6268 62.091 91.2522 59.1694 14.3332 TIMING: 42930000 CPU: 41066.7, 0.00980102/step Wall: 41066.7, 0.00980102/step, 19.2481 hours remaining, 3938.921875 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: 42930000 1881.4288 10448.6161 6939.1241 85.3045 -81545.8925 758.8602 0.0000 0.0000 24522.8273 -36909.7314 311.6393 -61432.5587 -36734.5013 311.9033 283.4847 321.9663 349895.3142 1.1718 1.5934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42930000 PRESSURE: 42930500 32.2214 -126.74 -105.992 -126.74 -232.912 231.994 -105.992 231.994 -98.4641 GPRESSURE: 42930500 18.5822 -168.445 0.781052 25.7901 -53.1129 364.699 178.032 227.259 -182.211 PRESSAVG: 42930500 5.04735 12.3655 34.2448 12.3655 -19.0144 21.091 34.2448 21.091 28.3486 GPRESSAVG: 42930500 4.52287 13.5389 33.2946 13.7872 -16.2597 18.0391 35.6483 23.0804 28.963 TIMING: 42930500 CPU: 41071.5, 0.00971483/step Wall: 41071.5, 0.00971482/step, 19.0775 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42930500 1941.1298 10515.4595 6912.6147 91.5715 -81368.3407 749.5270 0.0000 0.0000 24345.3413 -36812.6969 309.3838 -61158.0382 -36634.5268 310.9747 -99.7182 -72.2471 349280.8629 4.7938 5.7421 LDB: ============= START OF LOAD BALANCING ============== 41073.7 LDB: ============== END OF LOAD BALANCING =============== 41073.7 LDB: =============== DONE WITH MIGRATION ================ 41073.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41074.1 LDB: Largest compute 78 load 0.042112 is 12.7% of average load 0.330570 LDB: Average compute 0.012506 is 3.8% of average load 0.330570 LDB: TIME 41074.1 LOAD: AVG 0.33057 MAX 0.355095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41074.1 LOAD: AVG 0.33057 MAX 0.355095 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41074.1 LOAD: AVG 0.33057 MAX 0.350146 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41074.1 LDB: =============== DONE WITH MIGRATION ================ 41074.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42931000 -457.769 149.75 215.298 149.75 18.4488 -170.248 215.298 -170.248 114.118 GPRESSURE: 42931000 -283.46 217.623 166.346 120.247 -193.337 -247.001 76.1485 -369.519 166.981 PRESSAVG: 42931000 39.4122 -12.7298 -0.568806 -12.7298 86.058 7.38748 -0.568806 7.38748 -6.98238 GPRESSAVG: 42931000 40.147 -12.8246 -2.20776 -13.7442 85.8325 8.55201 -0.811033 4.4494 -6.66584 TIMING: 42931000 CPU: 41076.4, 0.00981531/step Wall: 41076.4, 0.00981532/step, 19.2735 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42931000 1936.3833 10490.9396 6910.2848 82.7584 -81319.7085 747.2336 0.0000 0.0000 24253.7884 -36898.3204 308.2203 -61152.1088 -36719.4672 311.3493 -108.4008 -103.2719 351919.6767 39.4960 39.7712 PRESSURE: 42931500 -38.6965 -463.949 161.794 -463.949 258.063 -19.6535 161.794 -19.6535 -182.581 GPRESSURE: 42931500 64.1022 -475.12 110.749 -661.578 274.991 -26.0709 141.751 195.014 -246.706 PRESSAVG: 42931500 -55.1786 -3.00326 -14.5467 -3.00326 6.52343 -18.9641 -14.5467 -18.9641 4.3786 GPRESSAVG: 42931500 -54.5705 -4.2455 -14.7592 -3.71999 7.90662 -18.359 -16.1263 -17.4114 5.8088 TIMING: 42931500 CPU: 41081.3, 0.00972128/step Wall: 41081.3, 0.00972128/step, 19.0875 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42931500 1916.2451 10547.9629 6939.8265 88.0923 -81613.5923 742.1371 0.0000 0.0000 24466.8838 -36912.4447 310.9283 -61379.3285 -36732.0680 310.4623 12.2619 30.7957 351329.8304 -14.7588 -13.6184 PRESSURE: 42932000 312.471 -372.31 -310.457 -372.31 -225.739 207.853 -310.457 207.853 598.046 GPRESSURE: 42932000 369.136 -416.808 -389.022 -408.315 -208.38 45.7012 -289.157 143.646 586.637 PRESSAVG: 42932000 18.9994 -12.9282 47.2262 -12.9282 -1.43573 58.1807 47.2262 58.1807 20.5806 GPRESSAVG: 42932000 18.795 -12.8595 45.0661 -12.9932 -2.38276 58.5097 46.8694 59.1674 20.5011 TIMING: 42932000 CPU: 41086.2, 0.00977125/step Wall: 41086.2, 0.00977125/step, 19.1842 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42932000 1895.1788 10302.7426 6843.4939 100.0315 -81171.9724 607.4559 0.0000 0.0000 24107.3773 -37315.6924 306.3597 -61423.0697 -37136.7567 309.1829 228.2590 249.1312 350275.5283 12.7147 12.3044 LDB: ============= START OF LOAD BALANCING ============== 41089.3 LDB: ============== END OF LOAD BALANCING =============== 41089.3 LDB: =============== DONE WITH MIGRATION ================ 41089.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41089.7 LDB: Largest compute 77 load 0.046671 is 14.1% of average load 0.330853 LDB: Average compute 0.012449 is 3.8% of average load 0.330853 LDB: TIME 41089.7 LOAD: AVG 0.330853 MAX 0.357906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41089.8 LOAD: AVG 0.330853 MAX 0.357906 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41089.8 LOAD: AVG 0.330853 MAX 0.350494 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41089.8 LDB: =============== DONE WITH MIGRATION ================ 41089.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42932500 -209.772 -20.6028 -277.297 -20.6028 -61.0677 -245.023 -277.297 -245.023 984.251 GPRESSURE: 42932500 -203.681 -206.019 -347.214 125.405 -131.493 -101.157 -263.685 21.6158 1013.92 PRESSAVG: 42932500 65.0381 28.8939 -22.8368 28.8939 -28.364 0.657402 -22.8368 0.657402 49.198 GPRESSAVG: 42932500 63.5078 28.7687 -24.4906 28.8496 -28.842 0.159501 -22.7919 1.9308 48.3803 TIMING: 42932500 CPU: 41091.1, 0.00980011/step Wall: 41091.1, 0.00980011/step, 19.2395 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42932500 1973.0422 10606.1561 6926.6866 84.5760 -81525.2561 711.3254 0.0000 0.0000 24423.5176 -36799.9522 310.3772 -61223.4698 -36628.8191 310.1492 237.8038 226.2486 350835.5093 28.6240 27.6821 PRESSURE: 42933000 9.63585 124.974 -326.38 124.974 -402.643 -172.83 -326.38 -172.83 -60.3486 GPRESSURE: 42933000 -1.03493 -19.5494 -246.497 -32.6841 -328.434 -152.299 -247.578 -45.3019 -10.8851 PRESSAVG: 42933000 52.0668 5.43227 -43.312 5.43227 -51.3473 35.6515 -43.312 35.6515 2.90594 GPRESSAVG: 42933000 52.3206 4.92241 -43.3489 4.0648 -52.4313 37.2054 -43.252 35.945 1.90773 TIMING: 42933000 CPU: 41096, 0.00974642/step Wall: 41096, 0.00974642/step, 19.1328 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42933000 1937.3763 10367.5372 6905.9450 96.5185 -81156.7040 512.9644 0.0000 0.0000 24328.7489 -37007.6136 309.1729 -61336.3626 -36830.1279 310.7466 -151.1187 -113.4513 350794.3801 1.2085 0.5990 PRESSURE: 42933500 181.482 -266.304 -160.663 -266.304 -39.471 174.666 -160.663 174.666 443.12 GPRESSURE: 42933500 271.161 -265.862 -152.988 -173.401 -17.8368 157.924 -45.7417 -10.0666 423.165 PRESSAVG: 42933500 44.2263 8.44379 4.84589 8.44379 -56.9694 37.1773 4.84589 37.1773 12.9222 GPRESSAVG: 42933500 43.4284 9.48197 4.27845 8.82683 -56.6745 36.8678 6.7188 38.5879 14.4327 TIMING: 42933500 CPU: 41100.8, 0.00969124/step Wall: 41100.8, 0.00969124/step, 19.0231 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42933500 1927.0564 10437.8490 6929.4485 86.2663 -81659.2196 670.6816 0.0000 0.0000 24559.6565 -37048.2613 312.1073 -61607.9178 -36869.0845 310.4575 195.0434 225.4962 349892.2975 0.0597 0.3955 LDB: ============= START OF LOAD BALANCING ============== 41104.9 LDB: ============== END OF LOAD BALANCING =============== 41104.9 LDB: =============== DONE WITH MIGRATION ================ 41104.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41105.3 LDB: Largest compute 77 load 0.046016 is 13.9% of average load 0.329894 LDB: Average compute 0.012494 is 3.8% of average load 0.329894 LDB: TIME 41105.3 LOAD: AVG 0.329894 MAX 0.358714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41105.3 LOAD: AVG 0.329894 MAX 0.358714 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41105.3 LOAD: AVG 0.329894 MAX 0.348756 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41105.3 LDB: =============== DONE WITH MIGRATION ================ 41105.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42934000 -302.707 124.538 188.575 124.538 113.396 29.7076 188.575 29.7076 -469.896 GPRESSURE: 42934000 -208.863 309.03 271.606 -127.448 29.7367 -13.8324 221.09 28.1297 -472.456 PRESSAVG: 42934000 -0.11345 -13.3094 49.7107 -13.3094 -6.91378 -48.6836 49.7107 -48.6836 -26.0216 GPRESSAVG: 42934000 -1.28506 -12.8735 49.4178 -12.4818 -7.5651 -49.6147 48.6464 -49.4529 -25.1814 TIMING: 42934000 CPU: 41105.6, 0.00966178/step Wall: 41105.6, 0.00966178/step, 18.9639 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42934000 1896.1204 10514.4683 6898.6291 86.0135 -81558.7701 654.3695 0.0000 0.0000 24406.3764 -37102.7929 310.1594 -61509.1693 -36919.5727 310.0197 -219.7358 -217.1941 349117.9350 -11.0163 -11.3438 PRESSURE: 42934500 -252.991 -128.422 77.7898 -128.422 -641.047 290.338 77.7898 290.338 -55.6427 GPRESSURE: 42934500 -167.35 -169.483 153.436 -113.333 -604.337 151.024 74.6916 241.084 -116.533 PRESSAVG: 42934500 -13.5117 -48.9244 -26.805 -48.9244 -13.5087 -28.1314 -26.805 -28.1314 -29.1625 GPRESSAVG: 42934500 -11.7824 -50.0462 -26.4589 -46.8526 -13.8192 -28.4079 -28.034 -26.786 -28.8172 TIMING: 42934500 CPU: 41110.4, 0.00960586/step Wall: 41110.4, 0.00960586/step, 18.8528 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42934500 1920.8185 10296.5690 6876.2392 102.2327 -81353.2015 500.9137 0.0000 0.0000 24401.1487 -37255.2798 310.0930 -61656.4284 -37072.4378 309.6995 -316.5600 -296.0733 349986.8686 -18.7277 -18.1396 PRESSURE: 42935000 826.046 -108.889 14.367 -108.889 22.3512 -310.992 14.367 -310.992 637.85 GPRESSURE: 42935000 838.541 -240.628 159.653 -9.78299 128.465 -428.002 30.4991 -214.16 612.404 PRESSAVG: 42935000 41.6135 -25.4461 -0.72573 -25.4461 -41.528 -13.1335 -0.72573 -13.1335 18.1555 GPRESSAVG: 42935000 41.3854 -25.6261 -0.97834 -26.1191 -41.9134 -13.8911 -0.124589 -11.318 19.169 TIMING: 42935000 CPU: 41115.3, 0.0096426/step Wall: 41115.3, 0.0096426/step, 18.9236 hours remaining, 3938.921875 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: 42935000 1858.2190 10411.5018 6899.4157 101.0716 -81414.3376 791.3792 0.0000 0.0000 24613.6229 -36739.1274 312.7931 -61352.7503 -36550.7598 309.9887 495.4158 526.4699 349553.5007 6.0803 6.2137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42935000 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 LDB: ============= START OF LOAD BALANCING ============== 41120.4 LDB: ============== END OF LOAD BALANCING =============== 41120.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41120.4 LDB: ============= START OF LOAD BALANCING ============== 41120.8 LDB: Largest compute 77 load 0.044436 is 13.5% of average load 0.328004 LDB: Average compute 0.012416 is 3.8% of average load 0.328004 LDB: TIME 41120.8 LOAD: AVG 0.328004 MAX 0.35326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41120.8 LOAD: AVG 0.328004 MAX 0.35326 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41120.8 LOAD: AVG 0.328004 MAX 0.345938 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41120.8 LDB: =============== DONE WITH MIGRATION ================ 41120.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42935500 300.699 -14.6437 -322.844 -14.6437 -231.421 397.206 -322.844 397.206 183.482 GPRESSURE: 42935500 366.721 12.799 -210.209 49.0732 -67.0906 381.05 -469.826 356.742 -26.7132 PRESSAVG: 42935500 24.7778 -10.2003 -17.2147 -10.2003 -63.0503 -31.2809 -17.2147 -31.2809 -1.62874 GPRESSAVG: 42935500 24.0318 -8.05293 -16.1649 -10.7587 -62.8924 -30.5359 -19.8071 -34.0357 -1.73045 TIMING: 42935500 CPU: 41120.1, 0.00973722/step Wall: 41120.1, 0.00973722/step, 19.1079 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42935500 1945.5736 10392.6804 6915.4747 82.0875 -81158.9930 545.4167 0.0000 0.0000 24432.4314 -36845.3287 310.4905 -61277.7601 -36664.2502 310.5158 84.2531 90.9723 350859.3999 -13.3004 -13.5303 PRESSURE: 42936000 -423.869 212.38 -135.996 212.38 507.03 -47.8717 -135.996 -47.8717 -59.3297 GPRESSURE: 42936000 -269.686 -1.40237 -48.7705 312.536 492.173 -41.7443 -194.146 -22.4311 -198.134 PRESSAVG: 42936000 11.503 4.84275 3.18959 4.84275 10.8664 -17.3949 3.18959 -17.3949 32.953 GPRESSAVG: 42936000 12.2261 4.96255 2.05721 5.04523 12.4154 -16.9154 5.13291 -16.868 32.2878 TIMING: 42936000 CPU: 41124.9, 0.00962679/step Wall: 41124.9, 0.00962679/step, 18.8899 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42936000 1900.1488 10358.2403 6935.1007 87.5394 -81350.3221 450.3430 0.0000 0.0000 24413.3847 -37205.5651 310.2485 -61618.9498 -37030.8725 310.0594 7.9436 8.1179 349151.1901 18.4408 18.9764 PRESSURE: 42936500 996.177 -170.725 85.2952 -170.725 87.0004 -79.1233 85.2952 -79.1233 481.518 GPRESSURE: 42936500 959.922 -236.241 54.2204 -143.328 280.345 -66.5916 -12.2052 -50.366 393.323 PRESSAVG: 42936500 25.3231 -34.4819 15.6314 -34.4819 -33.7381 -2.81665 15.6314 -2.81665 0.636938 GPRESSAVG: 42936500 25.9424 -36.7459 16.1533 -36.5536 -32.8157 -2.58174 15.1129 -3.06541 -1.55384 TIMING: 42936500 CPU: 41129.7, 0.00954004/step Wall: 41129.7, 0.00954004/step, 18.7183 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42936500 1897.5365 10294.8796 6919.2738 93.9724 -81464.7894 701.2411 0.0000 0.0000 24241.0437 -37316.8422 308.0583 -61557.8860 -37135.3135 308.8673 521.5653 544.5301 348836.8544 -2.5927 -2.8091 LDB: ============= START OF LOAD BALANCING ============== 41135.8 LDB: ============== END OF LOAD BALANCING =============== 41135.8 LDB: =============== DONE WITH MIGRATION ================ 41135.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41136.2 LDB: Largest compute 77 load 0.044876 is 13.6% of average load 0.331087 LDB: Average compute 0.012460 is 3.8% of average load 0.331087 LDB: TIME 41136.2 LOAD: AVG 0.331087 MAX 0.354402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41136.2 LOAD: AVG 0.331087 MAX 0.354402 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41136.2 LOAD: AVG 0.331087 MAX 0.349615 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41136.2 LDB: =============== DONE WITH MIGRATION ================ 41136.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42937000 363.275 -23.0905 -445.129 -23.0905 150.527 227.003 -445.129 227.003 -66.6022 GPRESSURE: 42937000 332.312 157.192 -388.626 -55.4567 216.573 247.741 -348.171 260.913 -25.2922 PRESSAVG: 42937000 17.6936 -16.4313 17.8524 -16.4313 -39.0152 49.8773 17.8524 49.8773 -24.3671 GPRESSAVG: 42937000 18.1083 -15.4715 17.9595 -15.7358 -39.1628 49.8568 18.46 50.1317 -25.0307 TIMING: 42937000 CPU: 41134.6, 0.00969513/step Wall: 41134.6, 0.00969513/step, 19.0213 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42937000 1893.7577 10437.5440 6951.6637 97.5959 -81542.5149 815.1878 0.0000 0.0000 24296.9547 -37049.8111 308.7689 -61346.7658 -36875.6882 308.9719 149.0667 174.5310 350581.5102 -15.2296 -15.3617 PRESSURE: 42937500 -164.131 -387.473 -88.3851 -387.473 201.517 -482.375 -88.3851 -482.375 293.502 GPRESSURE: 42937500 -48.4865 -389.356 -113.526 -251.763 6.79183 -445.831 -162.607 -389.35 453.97 PRESSAVG: 42937500 -53.6315 31.6539 -21.0255 31.6539 56.6466 5.96307 -21.0255 5.96307 -16.846 GPRESSAVG: 42937500 -53.1288 32.083 -23.6115 31.9896 55.3245 6.35287 -19.3295 5.15651 -16.4294 TIMING: 42937500 CPU: 41139.4, 0.00964394/step Wall: 41139.4, 0.00964394/step, 18.9195 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42937500 1908.5300 10557.3973 6921.4246 86.4931 -81339.4308 804.4888 0.0000 0.0000 24364.4151 -36696.6820 309.6262 -61061.0971 -36522.5499 310.3937 110.2962 137.4253 352205.7767 -4.6103 -4.7446 PRESSURE: 42938000 -647.767 214.729 283.285 214.729 204.2 -198.601 283.285 -198.601 -473.497 GPRESSURE: 42938000 -596.073 352.671 415.795 356.528 238.46 -95.4933 62.2489 -205.798 -533.811 PRESSAVG: 42938000 -5.02338 -22.0503 -8.10796 -22.0503 22.8409 -0.389323 -8.10796 -0.389323 20.4678 GPRESSAVG: 42938000 -6.47795 -22.2186 -7.39031 -21.1842 25.5747 -2.46566 -7.19726 -0.278341 18.7968 TIMING: 42938000 CPU: 41144.2, 0.00966594/step Wall: 41144.2, 0.00966595/step, 18.9614 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42938000 1854.8601 10300.3453 6980.9292 95.2134 -81045.5549 575.1931 0.0000 0.0000 24615.5357 -36623.4780 312.8174 -61239.0137 -36438.1727 311.4583 -305.6878 -297.1414 350483.3911 12.7617 12.6312 PRESSURE: 42938500 -405.006 21.9248 -40.0751 21.9248 -533.016 -230.464 -40.0751 -230.464 -895.364 GPRESSURE: 42938500 -374.896 -72.2692 5.01707 -56.1059 -610.261 -261.033 -171.205 -71.3489 -825.078 PRESSAVG: 42938500 -45.2778 38.2965 -48.7482 38.2965 32.5079 -20.5063 -48.7482 -20.5063 5.15318 GPRESSAVG: 42938500 -44.7693 37.6986 -51.1299 39.5007 30.1843 -20.5443 -46.6077 -18.3734 6.87211 TIMING: 42938500 CPU: 41149.1, 0.00968705/step Wall: 41149.1, 0.00968705/step, 19.0014 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42938500 1977.3804 10419.7361 6952.2901 89.1189 -80977.1299 394.1293 0.0000 0.0000 24331.0981 -36813.3771 309.2028 -61144.4752 -36640.6032 311.0472 -611.1287 -603.4117 351503.7748 -2.5389 -2.5710 LDB: ============= START OF LOAD BALANCING ============== 41151.3 LDB: ============== END OF LOAD BALANCING =============== 41151.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41151.3 LDB: ============= START OF LOAD BALANCING ============== 41151.6 LDB: Largest compute 95 load 0.042526 is 12.9% of average load 0.329419 LDB: Average compute 0.012443 is 3.8% of average load 0.329419 LDB: TIME 41151.6 LOAD: AVG 0.329419 MAX 0.352703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41151.6 LOAD: AVG 0.329419 MAX 0.352703 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41151.6 LOAD: AVG 0.329419 MAX 0.347414 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41151.6 LDB: =============== DONE WITH MIGRATION ================ 41151.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42939000 485.198 32.2483 -159.212 32.2483 -812.721 -15.9658 -159.212 -15.9658 134.483 GPRESSURE: 42939000 546.966 10.9961 9.3327 189.672 -754.064 4.79722 -233.868 100.135 92.7251 PRESSAVG: 42939000 43.8876 86.2818 -17.3561 86.2818 -35.4763 18.8985 -17.3561 18.8985 -11.0414 GPRESSAVG: 42939000 42.921 87.3037 -17.0073 86.1507 -34.3004 18.0923 -18.3528 17.7748 -11.1635 TIMING: 42939000 CPU: 41153.9, 0.00973255/step Wall: 41153.9, 0.00973255/step, 19.0893 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42939000 1936.6652 10399.8247 6984.1341 92.4864 -81288.6546 511.3101 0.0000 0.0000 24612.5942 -36751.6399 312.7801 -61364.2341 -36569.1806 312.0672 -64.3469 -38.1241 350760.6105 -0.8767 -0.8476 PRESSURE: 42939500 72.431 129.566 0.340905 129.566 65.8211 75.1057 0.340905 75.1057 350.03 GPRESSURE: 42939500 67.0767 -10.5638 136.069 150.425 35.226 107.301 -133.447 112.684 442.893 PRESSAVG: 42939500 61.8714 21.4558 -25.1515 21.4558 -17.6568 30.6978 -25.1515 30.6978 8.00151 GPRESSAVG: 42939500 62.7139 19.4236 -23.865 21.7617 -19.4323 32.5382 -25.9784 30.8713 8.99514 TIMING: 42939500 CPU: 41158.8, 0.00968192/step Wall: 41158.8, 0.00968192/step, 18.9887 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42939500 1932.7173 10534.7506 6905.2925 76.4460 -81907.0952 1094.6888 0.0000 0.0000 24394.1376 -36969.0625 310.0039 -61363.2001 -36797.2282 311.2573 162.7608 181.7320 350924.3668 17.4054 17.4256 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 -272.692 -28.5623 -52.8997 -28.5623 -647.422 155.637 -52.8997 155.637 -110.552 GPRESSURE: 42940000 -256.086 -100.597 5.42968 -15.0119 -488.381 351.54 28.5669 256.683 -208.233 PRESSAVG: 42940000 -36.2297 4.72448 20.5696 4.72448 -36.7337 31.3526 20.5696 31.3526 30.5801 GPRESSAVG: 42940000 -37.3245 5.36766 20.5184 4.95136 -36.0634 30.9811 19.2301 32.6668 32.4132 TIMING: 42940000 CPU: 41163.6, 0.00961928/step Wall: 41163.6, 0.00961928/step, 18.8645 hours remaining, 3938.921875 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: 42940000 1956.9179 10474.6589 6947.5010 78.1889 -81601.9442 666.1579 0.0000 0.0000 24593.0966 -36885.4230 312.5323 -61478.5196 -36711.5333 310.1640 -343.5551 -317.5667 351943.3054 -14.1277 -13.6582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42940000 LDB: ============= START OF LOAD BALANCING ============== 41166.7 LDB: ============== END OF LOAD BALANCING =============== 41166.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41166.7 LDB: ============= START OF LOAD BALANCING ============== 41167.1 LDB: Largest compute 77 load 0.043991 is 13.4% of average load 0.329087 LDB: Average compute 0.012455 is 3.8% of average load 0.329087 LDB: TIME 41167.1 LOAD: AVG 0.329087 MAX 0.35644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41167.1 LOAD: AVG 0.329087 MAX 0.35644 PROXIES: TOTAL 1085 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41167.1 LOAD: AVG 0.329087 MAX 0.347127 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41167.1 LDB: =============== DONE WITH MIGRATION ================ 41167.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42940500 -269.367 4.35049 98.5876 4.35049 157.501 265.127 98.5876 265.127 -181.337 GPRESSURE: 42940500 -269.917 53.1168 78.5877 -111.425 108.65 157.432 60.8031 171.999 -108.435 PRESSAVG: 42940500 27.4188 39.7779 -25.1066 39.7779 -58.2719 97.8419 -25.1066 97.8419 6.29388 GPRESSAVG: 42940500 26.7264 40.8241 -25.8174 38.505 -60.1104 99.8177 -23.1224 97.2924 4.97978 TIMING: 42940500 CPU: 41168.4, 0.0096983/step Wall: 41168.4, 0.0096983/step, 19.0181 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42940500 1823.0617 10481.5552 6910.6072 82.1438 -81460.7854 696.0492 0.0000 0.0000 24331.8462 -37135.5221 309.2123 -61467.3683 -36956.6981 310.8793 -97.7341 -89.9005 350761.0027 -8.1864 -9.4681 PRESSURE: 42941000 96.3764 34.9452 361.945 34.9452 -117.257 166.139 361.945 166.139 -63.9252 GPRESSURE: 42941000 17.0813 130.053 436.331 149.546 -194.564 163.547 241.758 90.0151 82.9254 PRESSAVG: 42941000 29.6023 45.6215 74.9978 45.6215 -5.654 -28.4515 74.9978 -28.4515 -4.11527 GPRESSAVG: 42941000 28.8704 47.8651 75.0401 45.0655 -3.8541 -28.3429 73.4716 -29.443 -3.71747 TIMING: 42941000 CPU: 41173.3, 0.00965574/step Wall: 41173.3, 0.00965575/step, 18.9333 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42941000 1895.4425 10420.8368 6956.9820 97.6714 -81514.8576 662.3554 0.0000 0.0000 24336.7335 -37144.8361 309.2744 -61481.5696 -36971.8911 308.5011 -28.2685 -31.5191 350464.9125 6.6110 7.0996 PRESSURE: 42941500 579.701 254.982 160.61 254.982 572.979 15.4114 160.61 15.4114 318.447 GPRESSURE: 42941500 402.95 80.0621 164.597 332.284 671.535 -5.6347 30.5134 143.383 426.119 PRESSAVG: 42941500 -20.9047 80.0364 17.3467 80.0364 -10.1063 -1.63714 17.3467 -1.63714 8.19899 GPRESSAVG: 42941500 -21.2355 78.4996 17.0115 80.5383 -9.07249 -1.26041 18.7921 -2.07284 8.99848 TIMING: 42941500 CPU: 41178.1, 0.00971005/step Wall: 41178.1, 0.00971005/step, 19.0384 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42941500 1862.0429 10389.0805 6934.1102 102.2914 -81433.3843 625.5306 0.0000 0.0000 24172.1369 -37348.1919 307.1827 -61520.3288 -37174.7642 309.5927 490.3756 500.2013 350494.8043 -7.6040 -7.1032 LDB: ============= START OF LOAD BALANCING ============== 41182.2 LDB: ============== END OF LOAD BALANCING =============== 41182.2 LDB: =============== DONE WITH MIGRATION ================ 41182.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41182.6 LDB: Largest compute 77 load 0.043549 is 13.2% of average load 0.330228 LDB: Average compute 0.012523 is 3.8% of average load 0.330228 LDB: TIME 41182.6 LOAD: AVG 0.330228 MAX 0.351972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41182.6 LOAD: AVG 0.330228 MAX 0.351972 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41182.6 LOAD: AVG 0.330228 MAX 0.347019 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41182.6 LDB: =============== DONE WITH MIGRATION ================ 41182.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42942000 297.213 -82.5518 -181.02 -82.5518 -255.437 -170.951 -181.02 -170.951 -186.146 GPRESSURE: 42942000 280.251 76.9201 -206.321 -127.388 -198.636 -202.631 -156.443 -335.949 -167.358 PRESSAVG: 42942000 -7.62624 44.7693 68.6744 44.7693 11.0445 -28.1885 68.6744 -28.1885 7.07436 GPRESSAVG: 42942000 -7.28867 44.008 68.3325 44.3772 11.2703 -27.8449 68.8623 -27.9991 7.81436 TIMING: 42942000 CPU: 41183, 0.00973045/step Wall: 41183, 0.00973045/step, 19.0771 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42942000 1929.6866 10426.9256 6838.2973 88.6158 -81495.9839 526.7342 0.0000 0.0000 24477.6162 -37208.1082 311.0647 -61685.7245 -37030.1639 308.7295 -48.1232 -28.5811 349863.5655 3.4975 3.9320 PRESSURE: 42942500 59.75 305.973 -111.808 305.973 151.781 200.315 -111.808 200.315 507.974 GPRESSURE: 42942500 127.343 288.754 -253.815 127.55 182.142 234.987 41.4835 264.948 530.948 PRESSAVG: 42942500 -45.6307 38.0641 35.211 38.0641 15.7763 24.3853 35.211 24.3853 -4.93342 GPRESSAVG: 42942500 -45.1443 38.3083 34.3321 39.1654 15.3086 26.4674 32.9307 26.4818 -4.27452 TIMING: 42942500 CPU: 41187.8, 0.00967487/step Wall: 41187.8, 0.00967487/step, 18.9668 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42942500 1860.4231 10440.1838 6949.5627 84.5310 -81731.3506 760.8606 0.0000 0.0000 24553.4282 -37082.3611 312.0282 -61635.7893 -36904.8348 309.9572 239.8350 280.1443 350444.7069 -11.5960 -11.3701 PRESSURE: 42943000 103.507 -106.111 -198.138 -106.111 -471.927 90.3977 -198.138 90.3977 213.489 GPRESSURE: 42943000 -9.7816 -149.894 -260.379 -35.4266 -404.746 -100.1 52.6 188.016 272.531 PRESSAVG: 42943000 22.308 -10.091 34.3588 -10.091 26.2447 -26.7118 34.3588 -26.7118 19.8556 GPRESSAVG: 42943000 22.3922 -11.4859 33.541 -8.12227 25.9887 -28.1108 35.8326 -25.2154 19.0572 TIMING: 42943000 CPU: 41192.7, 0.0097022/step Wall: 41192.7, 0.0097022/step, 19.019 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42943000 1916.9324 10319.8519 7021.3636 76.8809 -81679.2538 747.3222 0.0000 0.0000 24432.9780 -37163.9248 310.4975 -61596.9027 -36980.4227 310.1674 -51.6438 -47.3325 349563.1053 22.8027 22.4794 LDB: ============= START OF LOAD BALANCING ============== 41197.8 LDB: ============== END OF LOAD BALANCING =============== 41197.8 LDB: =============== DONE WITH MIGRATION ================ 41197.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41198.2 LDB: Largest compute 77 load 0.044319 is 13.4% of average load 0.331041 LDB: Average compute 0.012505 is 3.8% of average load 0.331041 LDB: TIME 41198.2 LOAD: AVG 0.331041 MAX 0.352531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41198.2 LOAD: AVG 0.331041 MAX 0.352531 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41198.2 LOAD: AVG 0.331041 MAX 0.349661 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41198.2 LDB: =============== DONE WITH MIGRATION ================ 41198.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42943500 -429.63 190.497 -280.268 190.497 -307.915 -244.676 -280.268 -244.676 121.285 GPRESSURE: 42943500 -299.546 119.228 -332.085 144.96 -256.494 -287.449 -429.075 -246.478 43.4023 PRESSAVG: 42943500 -21.8513 76.3883 43.0322 76.3883 61.1167 -34.9229 43.0322 -34.9229 28.1072 GPRESSAVG: 42943500 -20.3161 76.2827 43.7028 73.2722 62.0691 -33.3531 43.8768 -34.1967 26.1038 TIMING: 42943500 CPU: 41197.5, 0.00975065/step Wall: 41197.5, 0.00975065/step, 19.1126 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42943500 1939.3347 10464.5623 6973.3005 91.7016 -81428.2551 647.9409 0.0000 0.0000 24405.6399 -36905.7752 310.1500 -61311.4152 -36720.3207 310.1570 -205.4203 -170.8793 349945.5721 22.4575 22.6189 PRESSURE: 42944000 -331.402 -69.2972 91.823 -69.2972 409.358 -159.539 91.823 -159.539 59.6755 GPRESSURE: 42944000 -195.701 -151.19 42.9401 107.2 414.609 60.1066 157.7 -107.984 -59.045 PRESSAVG: 42944000 13.9769 -18.372 43.6284 -18.372 -8.49551 -10.2833 43.6284 -10.2833 -20.4909 GPRESSAVG: 42944000 12.744 -19.0382 44.2933 -17.9359 -7.80168 -9.31291 42.0783 -10.274 -19.4697 TIMING: 42944000 CPU: 41202.4, 0.00967992/step Wall: 41202.4, 0.00967992/step, 18.9726 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42944000 1913.8100 10360.4529 6950.5269 95.5087 -81721.2123 761.8975 0.0000 0.0000 24495.0284 -37143.9879 311.2860 -61639.0163 -36971.4785 311.1487 45.8771 53.2877 349175.1802 -5.0032 -4.8425 PRESSURE: 42944500 -141.652 -41.5755 85.7399 -41.5755 41.6259 -159.534 85.7399 -159.534 41.5749 GPRESSURE: 42944500 -193.647 -124.455 186.644 -228.361 130.35 -188.898 36.8203 -91.1332 56.9904 PRESSAVG: 42944500 36.9456 24.9183 -0.8865 24.9183 16.8687 28.9945 -0.8865 28.9945 -11.7352 GPRESSAVG: 42944500 38.7097 27.778 -3.50492 25.226 18.9423 28.8302 0.555067 29.3392 -12.5486 TIMING: 42944500 CPU: 41207.2, 0.00972136/step Wall: 41207.2, 0.00972136/step, 19.0525 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42944500 1934.9742 10471.8687 6989.6015 84.1330 -81308.2451 628.9104 0.0000 0.0000 24439.5213 -36759.2359 310.5806 -61198.7573 -36571.9561 310.4535 -19.4838 -2.1022 349908.3711 14.0264 15.0345 LDB: ============= START OF LOAD BALANCING ============== 41213.3 LDB: ============== END OF LOAD BALANCING =============== 41213.3 LDB: =============== DONE WITH MIGRATION ================ 41213.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41213.7 LDB: Largest compute 2514 load 0.042600 is 12.9% of average load 0.331446 LDB: Average compute 0.012488 is 3.8% of average load 0.331446 LDB: TIME 41213.7 LOAD: AVG 0.331446 MAX 0.356474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41213.7 LOAD: AVG 0.331446 MAX 0.356474 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41213.7 LOAD: AVG 0.331446 MAX 0.350944 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41213.7 LDB: =============== DONE WITH MIGRATION ================ 41213.7 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 561.635 79.2743 87.6583 79.2743 25.5576 453.651 87.6583 453.651 576.764 GPRESSURE: 42945000 436.085 144.339 76.8317 206.879 162.532 459.105 -105.802 300.595 607.364 PRESSAVG: 42945000 13.8625 25.6883 -21.1896 25.6883 2.3279 56.6608 -21.1896 56.6608 -2.52573 GPRESSAVG: 42945000 13.4274 24.4316 -19.3555 27.685 2.26223 55.8714 -20.7482 57.6879 -3.6459 TIMING: 42945000 CPU: 41212.1, 0.00973/step Wall: 41212.1, 0.00973/step, 19.0681 hours remaining, 3938.921875 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: 42945000 1835.0960 10340.8476 6971.0994 98.5788 -81493.2938 838.9251 0.0000 0.0000 24398.4947 -37010.2521 310.0592 -61408.7468 -36830.7408 310.6255 387.9853 401.9936 349161.2911 4.5549 4.0146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42945000 PRESSURE: 42945500 -155.947 75.5346 -171.636 75.5346 -332.786 271.744 -171.636 271.744 -320.553 GPRESSURE: 42945500 -97.7045 203.518 -140.284 15.1348 -391.611 183.062 -101.661 118.312 -248.673 PRESSAVG: 42945500 -27.7682 11.7081 6.21682 11.7081 29.3872 27.042 6.21682 27.042 -12.5378 GPRESSAVG: 42945500 -27.9815 11.3833 7.66171 9.56203 29.1703 28.3507 6.47547 26.0393 -12.1334 TIMING: 42945500 CPU: 41216.9, 0.00960915/step Wall: 41216.9, 0.00960915/step, 18.8299 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42945500 1880.0095 10489.6546 6911.5783 91.7906 -80995.7856 613.5249 0.0000 0.0000 24288.4745 -36720.7532 308.6611 -61009.2277 -36542.6901 310.6371 -269.7620 -245.9962 352162.8343 -3.6396 -3.6482 PRESSURE: 42946000 -225.742 -1.91723 -14.678 -1.91723 -370.846 -56.6803 -14.678 -56.6803 -296.363 GPRESSURE: 42946000 -173.109 165.424 7.93581 22.0846 -338.507 -227.14 -69.92 -124.065 -260.055 PRESSAVG: 42946000 -6.95498 -55.7225 36.6014 -55.7225 35.7945 -10.8276 36.6014 -10.8276 23.1768 GPRESSAVG: 42946000 -7.28618 -55.7461 38.2567 -55.0315 37.2985 -13.2791 37.6022 -11.4429 22.5548 TIMING: 42946000 CPU: 41221.7, 0.00965054/step Wall: 41221.7, 0.00965054/step, 18.9097 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42946000 1921.3814 10509.4836 6954.4923 90.7956 -81276.5811 667.9843 0.0000 0.0000 24242.3109 -36890.1329 308.0744 -61132.4438 -36725.2103 311.3585 -297.6505 -257.2237 351271.8709 17.3388 17.5224 PRESSURE: 42946500 -23.0614 -184.418 242.852 -184.418 842.776 259.464 242.852 259.464 383.785 GPRESSURE: 42946500 -74.7022 -180.593 197.605 -197.682 854.353 282.676 76.9128 254.432 568.434 PRESSAVG: 42946500 -10.113 -30.7723 26.1496 -30.7723 26.3826 30.231 26.1496 30.231 -6.27399 GPRESSAVG: 42946500 -10.2303 -30.0646 27.1737 -32.7435 25.2138 30.1903 22.215 29.1204 -7.36938 TIMING: 42946500 CPU: 41226.6, 0.00963973/step Wall: 41226.6, 0.00963973/step, 18.8872 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42946500 1891.7547 10408.8425 6937.3495 112.4422 -81408.6933 674.6262 0.0000 0.0000 24320.3476 -37063.3306 309.0661 -61383.6782 -36895.7670 310.2352 401.1668 449.3616 348838.0972 3.3319 2.5380 LDB: ============= START OF LOAD BALANCING ============== 41228.7 LDB: ============== END OF LOAD BALANCING =============== 41228.7 LDB: =============== DONE WITH MIGRATION ================ 41228.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41229.1 LDB: Largest compute 78 load 0.045124 is 13.7% of average load 0.329878 LDB: Average compute 0.012476 is 3.8% of average load 0.329878 LDB: TIME 41229.1 LOAD: AVG 0.329878 MAX 0.350467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41229.1 LOAD: AVG 0.329878 MAX 0.350467 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41229.1 LOAD: AVG 0.329878 MAX 0.347802 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41229.1 LDB: =============== DONE WITH MIGRATION ================ 41229.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42947000 882.903 -200.822 -135.822 -200.822 460.94 285.37 -135.822 285.37 319.214 GPRESSURE: 42947000 888.699 -104.562 -176.713 -276.397 534.963 326.071 -88.6193 332.849 351.987 PRESSAVG: 42947000 41.1731 -22.6227 2.74443 -22.6227 -27.8216 15.5457 2.74443 15.5457 -4.32966 GPRESSAVG: 42947000 42.0096 -24.3582 3.48174 -22.7967 -26.4083 15.94 1.52895 16.3826 -3.73679 TIMING: 42947000 CPU: 41231.4, 0.00968337/step Wall: 41231.4, 0.00968337/step, 18.9713 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42947000 1836.3900 10644.6521 6950.1753 89.9208 -81507.4569 715.1457 0.0000 0.0000 24131.5195 -37139.6536 306.6665 -61271.1730 -36972.2372 310.2693 554.3525 591.8828 351232.0818 3.0073 3.9549 PRESSURE: 42947500 -7.45046 -79.2459 -367.082 -79.2459 163.492 128.413 -367.082 128.413 -388.662 GPRESSURE: 42947500 -98.9719 96.5317 -443.356 -9.85928 280.574 245.135 -326.228 197.628 -341.793 PRESSAVG: 42947500 -10.2369 -0.720593 41.2586 -0.720593 0.590507 54.338 41.2586 54.338 7.54942 GPRESSAVG: 42947500 -10.3672 -2.91366 40.9617 -0.25924 2.82472 53.9171 40.4222 54.6151 6.71023 TIMING: 42947500 CPU: 41236.2, 0.00966939/step Wall: 41236.2, 0.00966939/step, 18.9426 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42947500 1931.5465 10453.9944 6935.9359 99.0225 -81313.9666 455.9363 0.0000 0.0000 24320.8807 -37116.6502 309.0729 -61437.5309 -36942.5500 309.7847 -77.5402 -53.3969 350820.9362 -0.6990 -0.2774 PRESSURE: 42948000 -193.47 -126.115 191.832 -126.115 -894.063 -167.133 191.832 -167.133 -437.344 GPRESSURE: 42948000 -194.596 -318.105 30.7497 -194.265 -752.681 74.3056 203.115 -128.705 -519.542 PRESSAVG: 42948000 -23.5902 4.28175 -47.1355 4.28175 15.9332 19.2966 -47.1355 19.2966 -7.29479 GPRESSAVG: 42948000 -22.9544 3.49956 -46.8609 4.16069 16.3393 20.731 -49.1851 18.8796 -5.29696 TIMING: 42948000 CPU: 41241.1, 0.00967529/step Wall: 41241.1, 0.00967529/step, 18.9528 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42948000 1932.8321 10536.1117 6961.9906 85.5633 -81155.5700 374.3640 0.0000 0.0000 24292.1406 -36972.5678 308.7077 -61264.7083 -36799.1797 309.4425 -508.2923 -488.9398 350606.3677 -4.9839 -3.9707 LDB: ============= START OF LOAD BALANCING ============== 41244.2 LDB: ============== END OF LOAD BALANCING =============== 41244.2 LDB: =============== DONE WITH MIGRATION ================ 41244.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41244.6 LDB: Largest compute 2514 load 0.043851 is 13.4% of average load 0.328392 LDB: Average compute 0.012417 is 3.8% of average load 0.328392 LDB: TIME 41244.6 LOAD: AVG 0.328392 MAX 0.349837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41244.6 LOAD: AVG 0.328392 MAX 0.349837 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41244.6 LOAD: AVG 0.328392 MAX 0.347693 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41244.6 LDB: =============== DONE WITH MIGRATION ================ 41244.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42948500 -286.052 -2.12734 -116.58 -2.12734 -21.0449 223.501 -116.58 223.501 1.36844 GPRESSURE: 42948500 -214.857 -95.5665 -109.16 -10.6699 7.16107 106.392 -98.3145 184.851 2.91021 PRESSAVG: 42948500 15.6754 -14.2058 -8.0882 -14.2058 8.17025 30.3865 -8.0882 30.3865 16.5715 GPRESSAVG: 42948500 15.6478 -12.4069 -9.11478 -14.3465 7.50652 29.3443 -9.31969 31.0936 16.3623 TIMING: 42948500 CPU: 41245.9, 0.00961351/step Wall: 41245.9, 0.00961351/step, 18.8305 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42948500 1941.0432 10385.0816 6915.2680 95.2052 -81526.6054 717.5789 0.0000 0.0000 24505.4111 -36967.0173 311.4180 -61472.4284 -36786.0484 310.6475 -101.9095 -68.2621 351150.5575 13.4724 13.1722 PRESSURE: 42949000 142.424 -150.42 -27.661 -150.42 954.267 -86.1782 -27.661 -86.1782 -445.065 GPRESSURE: 42949000 310.656 -126.62 -77.5976 -229.125 720.067 -163.949 -28.2429 -64.3907 -353.322 PRESSAVG: 42949000 8.63398 -11.4216 -100.543 -11.4216 -9.43498 -53.3821 -100.543 -53.3821 -12.9594 GPRESSAVG: 42949000 8.81519 -10.7906 -98.9824 -11.336 -8.65198 -53.1949 -99.1542 -53.8781 -14.1118 TIMING: 42949000 CPU: 41250.7, 0.00972585/step Wall: 41250.7, 0.00972585/step, 19.0492 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42949000 1892.8440 10541.7550 6941.8694 98.4361 -81826.7508 816.8511 0.0000 0.0000 24619.7190 -36915.2761 312.8706 -61534.9951 -36741.1747 310.1869 217.2087 225.8003 349197.6348 -4.5868 -4.6495 PRESSURE: 42949500 461.25 -400.298 212.852 -400.298 176.118 175.466 212.852 175.466 216.824 GPRESSURE: 42949500 512.96 -210.538 -77.5003 -284.659 137.458 135.486 378.355 159.842 305.92 PRESSAVG: 42949500 35.6422 3.90009 -44.3295 3.90009 -40.0301 13.2912 -44.3295 13.2912 0.772123 GPRESSAVG: 42949500 36.0904 3.23796 -43.9937 4.48684 -39.6261 12.7026 -42.9764 12.2692 0.126073 TIMING: 42949500 CPU: 41255.6, 0.00972777/step Wall: 41255.6, 0.00972777/step, 19.0516 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42949500 1974.6203 10572.9601 6935.9069 92.9730 -81663.9717 831.9654 0.0000 0.0000 24335.6497 -36919.8962 309.2606 -61255.5459 -36746.2395 310.5556 284.7306 318.7792 349321.5941 -1.2053 -1.1366 LDB: ============= START OF LOAD BALANCING ============== 41259.7 LDB: ============== END OF LOAD BALANCING =============== 41259.7 LDB: =============== DONE WITH MIGRATION ================ 41259.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41260.1 LDB: Largest compute 2514 load 0.042883 is 13.0% of average load 0.331119 LDB: Average compute 0.012480 is 3.8% of average load 0.331119 LDB: TIME 41260.1 LOAD: AVG 0.331119 MAX 0.360117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41260.1 LOAD: AVG 0.331119 MAX 0.360117 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41260.1 LOAD: AVG 0.331119 MAX 0.350791 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41260.1 LDB: =============== DONE WITH MIGRATION ================ 41260.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42950000 227.703 -137.039 197.232 -137.039 -91.6085 87.4027 197.232 87.4027 -513.222 GPRESSURE: 42950000 220.079 -290.547 10.9996 -203.248 -43.5571 153.716 11.2864 272.428 -427.704 PRESSAVG: 42950000 -15.2413 -74.5092 -22.4041 -74.5092 -28.0826 15.3987 -22.4041 15.3987 -8.7072 GPRESSAVG: 42950000 -15.2926 -73.1903 -21.9988 -75.2381 -27.826 14.9499 -20.979 15.4603 -8.98838 TIMING: 42950000 CPU: 41260.4, 0.00968046/step Wall: 41260.4, 0.00968047/step, 18.9576 hours remaining, 3938.921875 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: 42950000 1934.6826 10400.2515 6964.6888 92.6291 -81420.5049 528.5466 0.0000 0.0000 24431.7759 -37067.9305 310.4822 -61499.7063 -36893.1553 310.3706 -125.7091 -83.7273 350292.9615 -17.3437 -17.3690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42950000 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: 42950500 -129.235 49.2687 -299.604 49.2687 -615.617 32.9487 -299.604 32.9487 -498.561 GPRESSURE: 42950500 -89.4134 142.165 -440.083 143.137 -588.302 17.4611 -417.338 -59.2291 -460.339 PRESSAVG: 42950500 14.338 8.69603 -42.7917 8.69603 -12.9361 7.07561 -42.7917 7.07561 12.8168 GPRESSAVG: 42950500 13.7167 10.6934 -41.8267 9.03594 -13.2703 8.06768 -44.7689 8.83269 11.5169 TIMING: 42950500 CPU: 41265.3, 0.00976232/step Wall: 41265.3, 0.00976232/step, 19.1165 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42950500 1973.6408 10412.4323 6896.6707 87.1447 -81248.7775 647.9852 0.0000 0.0000 24484.8640 -36746.0397 311.1568 -61230.9037 -36564.8691 310.4926 -414.4710 -379.3513 351294.8444 4.7396 3.9878 PRESSURE: 42951000 -547.774 63.6677 -43.3711 63.6677 -544.441 -111.23 -43.3711 -111.23 -2.37846 GPRESSURE: 42951000 -552.055 -26.5319 -94.6126 65.1509 -341.261 -189.801 28.5712 -65.523 -179.345 PRESSAVG: 42951000 20.3684 50.7851 -45.127 50.7851 -48.5971 71.8798 -45.127 71.8798 -3.91712 GPRESSAVG: 42951000 21.6109 49.0275 -46.9128 50.7988 -48.869 70.9222 -44.2387 70.1975 -3.13828 TIMING: 42951000 CPU: 41270.2, 0.00969928/step Wall: 41270.2, 0.00969929/step, 18.9917 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42951000 1894.9725 10479.6926 6912.4360 96.8591 -81165.3184 371.6152 0.0000 0.0000 24479.9255 -36929.8175 311.0941 -61409.7430 -36744.2253 311.1092 -364.8643 -357.5539 352136.9048 -10.7153 -10.1321 LDB: ============= START OF LOAD BALANCING ============== 41275.3 LDB: ============== END OF LOAD BALANCING =============== 41275.3 LDB: =============== DONE WITH MIGRATION ================ 41275.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41275.7 LDB: Largest compute 2514 load 0.047033 is 14.2% of average load 0.330183 LDB: Average compute 0.012422 is 3.8% of average load 0.330183 LDB: TIME 41275.7 LOAD: AVG 0.330183 MAX 0.362702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41275.7 LOAD: AVG 0.330183 MAX 0.362702 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41275.7 LOAD: AVG 0.330183 MAX 0.349697 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41275.7 LDB: =============== DONE WITH MIGRATION ================ 41275.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42951500 58.5877 -124.099 268.864 -124.099 300.513 377.676 268.864 377.676 208.253 GPRESSURE: 42951500 1.62838 -82.7726 133.704 -197.614 368.446 392.842 414.657 114.724 265.398 PRESSAVG: 42951500 -29.6767 -0.976267 -8.30631 -0.976267 18.0766 -14.274 -8.30631 -14.274 4.99933 GPRESSAVG: 42951500 -28.8097 -2.6801 -10.2678 -1.20945 18.5999 -14.5136 -7.76101 -15.0327 4.70128 TIMING: 42951500 CPU: 41275, 0.00974143/step Wall: 41275, 0.00974143/step, 19.0729 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42951500 1869.8711 10438.1199 6928.5297 85.7214 -81703.7934 648.9999 0.0000 0.0000 24514.3659 -37218.1855 311.5318 -61732.5513 -37037.5862 309.6809 189.1179 211.8241 349892.1316 -2.2003 -1.8362 PRESSURE: 42952000 -397.85 -48.1627 190.386 -48.1627 198.748 -34.5773 190.386 -34.5773 -305.845 GPRESSURE: 42952000 -399.83 -7.96754 216.166 -102.693 158.612 -22.8722 170.499 -31.8392 -249.355 PRESSAVG: 42952000 49.0333 -19.7073 27.8374 -19.7073 -34.0565 4.15871 27.8374 4.15871 -0.140348 GPRESSAVG: 42952000 47.5148 -16.703 29.3196 -19.7635 -34.6908 3.90566 27.3671 7.41658 -1.57782 TIMING: 42952000 CPU: 41279.9, 0.00964591/step Wall: 41279.9, 0.00964592/step, 18.8846 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42952000 1863.1732 10468.3028 6927.0126 90.6452 -80863.5966 275.7492 0.0000 0.0000 24441.4612 -36797.2524 310.6053 -61238.7136 -36615.3806 310.4216 -168.3158 -163.5242 351194.2664 4.9455 3.7487 PRESSURE: 42952500 -266.76 55.2738 -92.2773 55.2738 101.508 -641.339 -92.2773 -641.339 -400.947 GPRESSURE: 42952500 -314.251 5.25708 -143.634 71.397 93.858 -588.052 -64.0871 -528.639 -300.279 PRESSAVG: 42952500 12.6933 26.4836 -24.8068 26.4836 -59.7135 -4.8909 -24.8068 -4.8909 8.17444 GPRESSAVG: 42952500 11.3407 25.6619 -24.1866 26.7419 -57.6937 -6.49732 -25.1038 -4.20754 7.90082 TIMING: 42952500 CPU: 41284.7, 0.00967944/step Wall: 41284.7, 0.00967944/step, 18.9489 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42952500 1942.9967 10516.7169 6952.5310 101.3119 -81207.5107 404.6837 0.0000 0.0000 24430.5827 -36858.6877 310.4670 -61289.2705 -36692.8553 311.3609 -188.7330 -173.5573 350729.2070 -12.9486 -12.8174 LDB: ============= START OF LOAD BALANCING ============== 41290.8 LDB: ============== END OF LOAD BALANCING =============== 41290.8 LDB: =============== DONE WITH MIGRATION ================ 41290.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41291.2 LDB: Largest compute 2514 load 0.049092 is 14.9% of average load 0.329100 LDB: Average compute 0.012460 is 3.8% of average load 0.329100 LDB: TIME 41291.2 LOAD: AVG 0.3291 MAX 0.355182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41291.2 LOAD: AVG 0.3291 MAX 0.355182 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41291.2 LOAD: AVG 0.3291 MAX 0.348595 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41291.2 LDB: =============== DONE WITH MIGRATION ================ 41291.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42953000 -320.883 -160.315 357.521 -160.315 312.649 206.889 357.521 206.889 295.672 GPRESSURE: 42953000 -345.563 -94.5933 271.779 -93.3215 348.957 282.422 213.607 187.726 317.687 PRESSAVG: 42953000 18.9502 -16.8653 -10.7005 -16.8653 -29.5595 52.2977 -10.7005 52.2977 0.283952 GPRESSAVG: 42953000 19.6169 -17.4922 -13.8275 -16.2563 -30.195 52.7798 -9.73497 53.859 0.906786 TIMING: 42953000 CPU: 41289.6, 0.00974057/step Wall: 41289.6, 0.00974057/step, 19.0672 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42953000 1928.6714 10574.1392 6882.2916 89.9350 -81248.7333 623.2146 0.0000 0.0000 24496.2084 -36654.2733 311.3010 -61150.4816 -36474.2869 311.3656 95.8128 107.0268 350535.1930 -3.4418 -3.2238 PRESSURE: 42953500 3.99757 205.282 12.2181 205.282 -48.5697 232.063 12.2181 232.063 -132.797 GPRESSURE: 42953500 -64.0303 145.308 42.5622 208.5 10.6583 193.07 12.2556 160.987 -32.4482 PRESSAVG: 42953500 21.9898 -66.8454 -17.1817 -66.8454 -19.5666 45.8251 -17.1817 45.8251 -19.3868 GPRESSAVG: 42953500 22.8293 -66.9393 -17.4372 -66.3731 -19.8678 45.3202 -16.892 44.3397 -19.1974 TIMING: 42953500 CPU: 41294.4, 0.00957682/step Wall: 41294.4, 0.00957682/step, 18.7453 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42953500 1888.9137 10484.7156 6896.1607 91.1880 -81437.4947 640.8347 0.0000 0.0000 24339.5913 -37096.0906 309.3107 -61435.6819 -36917.7516 310.1658 -59.1231 -28.6067 350742.8290 -5.6545 -5.4120 PRESSURE: 42954000 17.8249 254.06 5.84133 254.06 571.274 29.9201 5.84133 29.9201 -2.46645 GPRESSURE: 42954000 116.643 134.277 28.6115 234.567 480.733 -9.34742 23.3706 155.185 72.293 PRESSAVG: 42954000 62.9535 -35.6694 -26.0994 -35.6694 -35.0511 -6.86467 -26.0994 -6.86467 -2.58286 GPRESSAVG: 42954000 64.2138 -36.8562 -24.766 -34.1205 -35.3275 -4.91233 -26.377 -4.33144 -3.95606 TIMING: 42954000 CPU: 41299.2, 0.00970141/step Wall: 41299.2, 0.00970141/step, 18.9878 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42954000 1873.7574 10395.4656 6841.6822 94.3071 -81425.1644 549.8076 0.0000 0.0000 24556.2114 -37113.9331 312.0635 -61670.1445 -36927.7815 309.8914 195.5442 223.2230 348083.9197 8.4399 8.3101 PRESSURE: 42954500 257.035 144.853 -297.12 144.853 332.142 456.38 -297.12 456.38 559.027 GPRESSURE: 42954500 303.096 45.719 -397.993 399.789 384.165 313.415 -7.57575 422.069 527.05 PRESSAVG: 42954500 62.4741 -53.9747 -7.52456 -53.9747 -16.8122 17.3448 -7.52456 17.3448 10.8889 GPRESSAVG: 42954500 62.8316 -53.8365 -8.20335 -54.549 -16.8338 17.4047 -8.37233 17.1642 11.757 TIMING: 42954500 CPU: 41304, 0.00966593/step Wall: 41304, 0.00966593/step, 18.917 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42954500 1889.5081 10417.2120 6937.3990 94.7559 -81567.1439 751.9717 0.0000 0.0000 24292.0836 -37184.2136 308.7070 -61476.2972 -37016.7838 309.2839 382.7343 404.7702 349719.7239 18.8503 19.2516 LDB: ============= START OF LOAD BALANCING ============== 41306.2 LDB: ============== END OF LOAD BALANCING =============== 41306.2 LDB: =============== DONE WITH MIGRATION ================ 41306.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41306.6 LDB: Largest compute 2514 load 0.044579 is 13.5% of average load 0.330737 LDB: Average compute 0.012494 is 3.8% of average load 0.330737 LDB: TIME 41306.6 LOAD: AVG 0.330737 MAX 0.354579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41306.6 LOAD: AVG 0.330737 MAX 0.354579 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41306.6 LOAD: AVG 0.330737 MAX 0.349644 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41306.6 LDB: =============== DONE WITH MIGRATION ================ 41306.6 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 PRESSURE: 42955000 51.7183 127.522 247.814 127.522 673.076 -95.1018 247.814 -95.1018 -107.37 GPRESSURE: 42955000 33.8716 145.3 276.129 136.162 715.353 -232.315 178.413 -120.369 -91.5586 PRESSAVG: 42955000 28.7425 -17.9291 -43.1104 -17.9291 -27.2861 43.1597 -43.1104 43.1597 30.1639 GPRESSAVG: 42955000 29.7725 -18.9922 -41.6966 -18.11 -27.6316 42.7631 -40.3308 44.2429 28.501 TIMING: 42955000 CPU: 41308.9, 0.00968334/step Wall: 41308.9, 0.00968334/step, 18.9498 hours remaining, 3938.921875 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: 42955000 1938.3685 10263.1926 6964.0188 78.1026 -81300.1345 614.7618 0.0000 0.0000 24771.9531 -36669.7371 314.8052 -61441.6901 -36488.0214 310.6376 205.8082 219.2219 349816.0352 10.5401 10.2140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42955000 WRITING VELOCITIES TO RESTART FILE AT STEP 42955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42955500 -15.9783 -35.225 -165.243 -35.225 167.294 132.766 -165.243 132.766 -33.8967 GPRESSURE: 42955500 201.213 -5.83595 -265.944 -16.2849 179.388 139.079 -191.369 42.4077 -237.111 PRESSAVG: 42955500 32.8988 24.8847 9.13202 24.8847 -49.3859 11.1901 9.13202 11.1901 -17.6868 GPRESSAVG: 42955500 31.6109 24.2193 8.09148 25.6741 -48.8802 10.983 8.27987 12.6313 -16.2208 TIMING: 42955500 CPU: 41313.7, 0.00971348/step Wall: 41313.7, 0.00971348/step, 19.0074 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42955500 1961.2814 10378.3884 6870.0356 107.5440 -81154.3137 509.6296 0.0000 0.0000 24456.9141 -36870.5206 310.8016 -61327.4347 -36696.7662 311.3353 39.1396 47.8297 350309.3037 -11.3913 -11.1634 PRESSURE: 42956000 338.18 200.397 40.3913 200.397 207.047 295.764 40.3913 295.764 222.335 GPRESSURE: 42956000 526.89 395.88 -106.655 51.6278 160.211 261.712 181.447 196.518 145.429 PRESSAVG: 42956000 101.207 21.9478 19.0817 21.9478 -51.8756 67.6899 19.0817 67.6899 -2.08941 GPRESSAVG: 42956000 101.712 22.2454 18.8261 21.8669 -52.0671 68.8511 20.4838 67.4693 -1.58667 TIMING: 42956000 CPU: 41318.6, 0.00971774/step Wall: 41318.6, 0.00971774/step, 19.0144 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42956000 1868.9846 10649.5588 6963.2598 95.2737 -81525.4009 638.5372 0.0000 0.0000 24719.5199 -36590.2668 314.1389 -61309.7867 -36402.8600 311.5434 255.8539 277.5101 349394.4125 15.7473 16.0196 LDB: ============= START OF LOAD BALANCING ============== 41321.8 LDB: ============== END OF LOAD BALANCING =============== 41321.8 LDB: =============== DONE WITH MIGRATION ================ 41321.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41322.2 LDB: Largest compute 95 load 0.043789 is 13.3% of average load 0.328337 LDB: Average compute 0.012425 is 3.8% of average load 0.328337 LDB: TIME 41322.2 LOAD: AVG 0.328337 MAX 0.352753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41322.2 LOAD: AVG 0.328337 MAX 0.352753 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41322.2 LOAD: AVG 0.328337 MAX 0.34637 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41322.2 LDB: =============== DONE WITH MIGRATION ================ 41322.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42956500 368.302 147.191 -182.54 147.191 -239.55 -110.457 -182.54 -110.457 -6.416 GPRESSURE: 42956500 344.947 62.4928 -190.117 172.34 -183.97 -233.437 -139.146 -147.775 7.06648 PRESSAVG: 42956500 49.9816 35.0266 1.11794 35.0266 -89.1051 -16.3095 1.11794 -16.3095 6.57652 GPRESSAVG: 42956500 49.8137 34.422 1.50859 35.0368 -90.6053 -18.1681 1.0384 -15.7249 7.57207 TIMING: 42956500 CPU: 41323.5, 0.00973989/step Wall: 41323.5, 0.0097399/step, 19.0564 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42956500 1924.3765 10472.2837 6913.3806 78.6275 -81520.5446 750.6206 0.0000 0.0000 24657.1547 -36724.1010 313.3463 -61381.2557 -36529.3446 312.0379 40.7788 56.0145 351444.5519 -10.8490 -11.0732 PRESSURE: 42957000 -519.451 267.243 431.774 267.243 93.6835 -159.682 431.774 -159.682 -483.263 GPRESSURE: 42957000 -506.699 81.9691 379.725 358.915 98.8501 -186.171 594.622 -182.948 -426.659 PRESSAVG: 42957000 1.24735 -30.1728 -18.3568 -30.1728 5.37375 -37.4928 -18.3568 -37.4928 -21.6106 GPRESSAVG: 42957000 0.501498 -29.1997 -19.4693 -31.4806 5.52959 -37.0522 -17.1896 -40.0485 -20.5855 TIMING: 42957000 CPU: 41328.3, 0.00961293/step Wall: 41328.3, 0.00961293/step, 18.8066 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42957000 1945.1785 10532.2508 6989.7052 82.9771 -81494.8456 677.6542 0.0000 0.0000 24539.8185 -36727.2612 311.8552 -61267.0797 -36538.3082 311.6467 -303.0101 -278.1694 350335.1413 -4.9965 -4.8515 PRESSURE: 42957500 467.502 -318.331 112.656 -318.331 388.145 130.065 112.656 130.065 57.4517 GPRESSURE: 42957500 410.791 -274.443 144.282 -289.304 351.381 1.23666 211.035 62.446 188.566 PRESSAVG: 42957500 0.32468 -10.6398 13.9641 -10.6398 14.1334 14.6839 13.9641 14.6839 15.3042 GPRESSAVG: 42957500 -1.37946 -11.364 14.521 -10.2704 13.8205 13.7233 16.6868 16.0043 15.3385 TIMING: 42957500 CPU: 41333.1, 0.0096786/step Wall: 41333.1, 0.0096786/step, 18.9338 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42957500 1889.8591 10552.9347 6934.3665 78.9437 -81193.0074 601.4738 0.0000 0.0000 24343.5295 -36791.8999 309.3607 -61135.4294 -36605.5064 312.3204 304.3663 316.9126 350194.5556 9.9208 9.2598 LDB: ============= START OF LOAD BALANCING ============== 41337.3 LDB: ============== END OF LOAD BALANCING =============== 41337.3 LDB: =============== DONE WITH MIGRATION ================ 41337.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41337.7 LDB: Largest compute 2514 load 0.046912 is 14.2% of average load 0.329582 LDB: Average compute 0.012502 is 3.8% of average load 0.329582 LDB: TIME 41337.7 LOAD: AVG 0.329582 MAX 0.355416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41337.7 LOAD: AVG 0.329582 MAX 0.355416 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41337.7 LOAD: AVG 0.329582 MAX 0.34842 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41337.7 LDB: =============== DONE WITH MIGRATION ================ 41337.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42958000 153.684 -151.284 -169.437 -151.284 698.437 -156.63 -169.437 -156.63 85.7611 GPRESSURE: 42958000 167.93 -366.897 -101.941 34.8734 821.511 -305.648 -367.676 -240.959 62.1064 PRESSAVG: 42958000 16.7002 0.524385 20.869 0.524385 -17.3221 -39.6462 20.869 -39.6462 -9.68603 GPRESSAVG: 42958000 17.2449 -1.42268 20.8676 0.781633 -18.6178 -40.0047 21.2366 -40.1811 -11.0707 TIMING: 42958000 CPU: 41338, 0.00973555/step Wall: 41338, 0.00973555/step, 19.0438 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42958000 1871.8186 10472.7759 6961.3151 106.7388 -81523.6282 697.0914 0.0000 0.0000 24286.3761 -37127.5123 308.6344 -61413.8884 -36945.8890 310.0210 312.6272 350.5158 349125.6479 -3.4360 -4.1479 PRESSURE: 42958500 19.7957 -49.0868 83.5709 -49.0868 -177.054 -104.16 83.5709 -104.16 -145.526 GPRESSURE: 42958500 32.6159 -125.185 111.27 -244.358 -159.219 122.976 237.491 -184.124 -101.361 PRESSAVG: 42958500 -38.4819 -66.2089 -6.14014 -66.2089 40.0084 7.26131 -6.14014 7.26131 35.6836 GPRESSAVG: 42958500 -39.2 -64.7834 -6.97768 -69.0172 40.0757 8.02184 -7.16539 8.43334 35.9351 TIMING: 42958500 CPU: 41342.8, 0.00968064/step Wall: 41342.8, 0.00968064/step, 18.9351 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42958500 1883.9321 10342.7069 6910.1520 101.7514 -81389.0247 601.7348 0.0000 0.0000 24470.8078 -37077.9398 310.9782 -61548.7475 -36890.3076 309.3517 -100.9279 -75.9881 350194.0519 12.4034 12.2703 PRESSURE: 42959000 297.486 -291.081 -225.8 -291.081 -113.682 -350.755 -225.8 -350.755 -362.04 GPRESSURE: 42959000 276.622 -112.628 -198.646 -269.557 -105.444 -205.431 -238.143 -205.254 -278.852 PRESSAVG: 42959000 -63.2309 3.11171 -8.28356 3.11171 50.0693 -64.4369 -8.28356 -64.4369 -17.7905 GPRESSAVG: 42959000 -63.6001 2.61172 -5.72837 1.94615 50.2018 -64.227 -8.41053 -65.116 -17.6498 TIMING: 42959000 CPU: 41347.7, 0.00970414/step Wall: 41347.7, 0.00970414/step, 18.9797 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42959000 1865.9827 10351.2810 6854.6132 82.0473 -81540.8163 742.0766 0.0000 0.0000 24440.8991 -37203.9164 310.5981 -61644.8155 -37024.9294 310.1663 -59.4119 -35.8912 349717.4511 -10.3173 -10.3494 LDB: ============= START OF LOAD BALANCING ============== 41352.8 LDB: ============== END OF LOAD BALANCING =============== 41352.8 LDB: =============== DONE WITH MIGRATION ================ 41352.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41353.2 LDB: Largest compute 100 load 0.042132 is 12.8% of average load 0.328684 LDB: Average compute 0.012465 is 3.8% of average load 0.328684 LDB: TIME 41353.2 LOAD: AVG 0.328684 MAX 0.351401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41353.2 LOAD: AVG 0.328684 MAX 0.351401 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41353.2 LOAD: AVG 0.328684 MAX 0.347737 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41353.2 LDB: =============== DONE WITH MIGRATION ================ 41353.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42959500 -363.05 46.0939 -213.182 46.0939 -0.300596 -253.379 -213.182 -253.379 -259.859 GPRESSURE: 42959500 -319.384 -113.006 -117.761 111.853 -71.3884 -276.131 -166.229 -184.168 -238.216 PRESSAVG: 42959500 -31.7929 10.9391 0.557669 10.9391 23.9735 -5.9344 0.557669 -5.9344 -27.2403 GPRESSAVG: 42959500 -31.7285 11.3723 0.22315 12.5698 23.3084 -7.19275 2.78845 -6.32698 -26.8994 TIMING: 42959500 CPU: 41352.5, 0.00967796/step Wall: 41352.5, 0.00967796/step, 18.9271 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42959500 1916.1601 10421.0293 6917.1783 85.3556 -81098.1865 432.0073 0.0000 0.0000 24311.5060 -37014.9499 308.9538 -61326.4559 -36836.1243 310.0072 -207.7366 -209.6627 350293.7275 -11.6866 -11.7732 WRITING COORDINATES TO DCD FILE AT STEP 42960000 WRITING COORDINATES TO RESTART FILE AT STEP 42960000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42960000 -194.103 -153.237 204.762 -153.237 -48.2232 154.703 204.762 154.703 -238.815 GPRESSURE: 42960000 -200.162 -184.111 127.907 -71.8827 -99.5848 251.622 215.054 143.597 -157.495 PRESSAVG: 42960000 -14.6398 11.5951 26.9618 11.5951 58.2825 35.4221 26.9618 35.4221 23.0139 GPRESSAVG: 42960000 -14.2553 13.1685 26.5711 8.07318 58.139 36.3756 27.0985 34.9936 23.3406 TIMING: 42960000 CPU: 41357.3, 0.00963758/step Wall: 41357.3, 0.00963758/step, 18.8468 hours remaining, 3938.921875 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: 42960000 1921.3815 10506.3150 6891.3557 84.6176 -81483.7972 591.9551 0.0000 0.0000 24442.1466 -37046.0257 310.6140 -61488.1723 -36873.3785 310.5365 -160.3802 -152.4140 350333.2244 22.2189 22.4081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42960000 WRITING VELOCITIES TO RESTART FILE AT STEP 42960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42960500 -213.293 -327.259 78.9343 -327.259 -317.066 -1.59966 78.9343 -1.59966 222.907 GPRESSURE: 42960500 -297.077 -110.904 104.163 -281.784 -194.882 -0.550934 119.388 115.583 270.94 PRESSAVG: 42960500 -43.1059 35.5378 9.62484 35.5378 -41.464 -4.08035 9.62484 -4.08035 3.54156 GPRESSAVG: 42960500 -44.1056 35.5143 9.28244 35.7378 -39.229 -4.78557 6.90734 -4.30794 4.4232 TIMING: 42960500 CPU: 41362.2, 0.00964926/step Wall: 41362.2, 0.00964927/step, 18.8683 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42960500 1840.1280 10521.9298 6944.5834 89.5056 -81494.5420 700.7843 0.0000 0.0000 24175.8898 -37221.7211 307.2304 -61397.6109 -37046.2429 309.8685 -102.4842 -73.6734 351483.2674 -27.0095 -26.3038 LDB: ============= START OF LOAD BALANCING ============== 41368.2 LDB: ============== END OF LOAD BALANCING =============== 41368.2 LDB: =============== DONE WITH MIGRATION ================ 41368.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41368.6 LDB: Largest compute 78 load 0.043438 is 13.2% of average load 0.328380 LDB: Average compute 0.012465 is 3.8% of average load 0.328380 LDB: TIME 41368.6 LOAD: AVG 0.32838 MAX 0.356389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41368.6 LOAD: AVG 0.32838 MAX 0.356389 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41368.6 LOAD: AVG 0.32838 MAX 0.347283 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41368.6 LDB: =============== DONE WITH MIGRATION ================ 41368.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42961000 380.091 -72.9177 79.319 -72.9177 389.466 96.4218 79.319 96.4218 193.998 GPRESSURE: 42961000 451.448 142.15 -25.284 -104.647 311.802 134.737 -52.4917 40.5887 281.059 PRESSAVG: 42961000 10.6924 3.6602 -1.30244 3.6602 4.4714 -4.04073 -1.30244 -4.04073 -7.47009 GPRESSAVG: 42961000 8.98972 3.9824 -0.416839 2.01771 3.8908 -4.47402 -1.21099 -2.58432 -5.4085 TIMING: 42961000 CPU: 41367, 0.00961421/step Wall: 41367, 0.00961421/step, 18.7984 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42961000 1889.1996 10323.7356 6880.1354 104.2749 -81634.5431 785.3050 0.0000 0.0000 24409.9704 -37241.9222 310.2051 -61651.8926 -37060.5895 309.5480 321.1851 348.1031 349764.9878 2.5646 2.4907 PRESSURE: 42961500 474.648 76.9734 -153.611 76.9734 87.4759 -276.282 -153.611 -276.282 -74.4967 GPRESSURE: 42961500 599.724 -70.2105 -449.474 185.955 -93.9301 -133.617 -143.245 -166.422 5.70239 PRESSAVG: 42961500 -18.2835 -18.7975 -35.1993 -18.7975 -34.3088 -21.0421 -35.1993 -21.0421 -17.6172 GPRESSAVG: 42961500 -17.9741 -20.0133 -35.1664 -17.963 -36.4798 -22.3473 -33.7963 -20.0096 -18.3634 TIMING: 42961500 CPU: 41371.8, 0.00963813/step Wall: 41371.8, 0.00963813/step, 18.8439 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42961500 1904.7693 10412.7298 6948.5073 97.8980 -81410.7146 679.7234 0.0000 0.0000 24267.0114 -37100.0755 308.3883 -61367.0869 -36933.0330 308.9623 162.5425 170.4988 349303.6067 -23.4032 -24.2724 PRESSURE: 42962000 70.5678 250.235 -54.3916 250.235 379.395 175.013 -54.3916 175.013 87.3355 GPRESSURE: 42962000 144.086 127.416 48.9155 211.625 228.252 156.81 -132.649 308.908 199.769 PRESSAVG: 42962000 2.75789 -26.8435 -6.4604 -26.8435 -4.57119 -58.0914 -6.4604 -58.0914 -16.3331 GPRESSAVG: 42962000 2.2404 -26.95 -4.05007 -28.7765 -4.21769 -61.2221 -8.61798 -56.6638 -15.0974 TIMING: 42962000 CPU: 41376.6, 0.009658/step Wall: 41376.6, 0.009658/step, 18.8814 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42962000 1851.0727 10529.5102 6949.9084 101.0219 -81429.7220 607.4263 0.0000 0.0000 24325.8430 -37064.9396 309.1360 -61390.7826 -36884.9386 309.8518 179.0995 190.7025 349769.2723 -6.0488 -5.6916 PRESSURE: 42962500 370.837 34.3557 39.6574 34.3557 -25.6957 -164.434 39.6574 -164.434 -381.24 GPRESSURE: 42962500 487.764 13.7579 193.796 23.8569 30.2176 -153.8 -133.573 -293.903 -440.436 PRESSAVG: 42962500 -27.0809 -4.41005 10.7474 -4.41005 5.28834 -36.9612 10.7474 -36.9612 -2.31581 GPRESSAVG: 42962500 -26.2174 -5.56154 8.38033 -2.5903 5.60237 -36.7226 10.7308 -36.9981 -2.62653 TIMING: 42962500 CPU: 41381.4, 0.00960781/step Wall: 41381.4, 0.00960781/step, 18.7819 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42962500 1948.8804 10451.2919 6917.0795 89.7278 -81587.4318 856.8020 0.0000 0.0000 24509.3292 -36814.3210 311.4677 -61323.6503 -36622.0780 310.1296 -12.0329 25.8485 351230.0052 -8.0361 -7.7472 LDB: ============= START OF LOAD BALANCING ============== 41383.6 LDB: ============== END OF LOAD BALANCING =============== 41383.6 LDB: =============== DONE WITH MIGRATION ================ 41383.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41384 LDB: Largest compute 78 load 0.045172 is 13.7% of average load 0.328652 LDB: Average compute 0.012441 is 3.8% of average load 0.328652 LDB: TIME 41384 LOAD: AVG 0.328652 MAX 0.353527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41384 LOAD: AVG 0.328652 MAX 0.353527 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41384 LOAD: AVG 0.328652 MAX 0.348175 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41384 LDB: =============== DONE WITH MIGRATION ================ 41384 Info: useSync: 1 useProxySync: 0 PRESSURE: 42963000 164.221 37.8867 18.3787 37.8867 -426.859 26.4033 18.3787 26.4033 -284.078 GPRESSURE: 42963000 94.3107 127.863 14.6017 -24.688 -478.059 -83.6002 182.228 311.416 -130.658 PRESSAVG: 42963000 21.7601 16.7048 8.92658 16.7048 18.4804 16.2011 8.92658 16.2011 16.7935 GPRESSAVG: 42963000 23.6697 18.7034 8.8129 17.1101 17.4934 17.3011 10.5759 15.988 17.2217 TIMING: 42963000 CPU: 41386.2, 0.00950136/step Wall: 41386.2, 0.00950137/step, 18.5725 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42963000 1891.0616 10418.8467 6894.7932 83.0977 -81271.8841 596.7069 0.0000 0.0000 24141.2417 -37246.1362 306.7900 -61387.3779 -37071.1399 310.2605 -182.2386 -171.4687 351526.9708 19.0113 19.4616 PRESSURE: 42963500 -283.578 -125.91 -136.934 -125.91 -333.621 279.103 -136.934 279.103 -176.597 GPRESSURE: 42963500 -216.411 -104.491 -154.788 92.4155 -218.6 364.466 -271.035 133.884 -281.366 PRESSAVG: 42963500 -52.8015 16.1441 -49.0689 16.1441 11.6885 -19.6617 -49.0689 -19.6617 -14.5567 GPRESSAVG: 42963500 -53.5102 14.5075 -49.4253 17.3762 12.8447 -19.7509 -49.3399 -21.4088 -13.5575 TIMING: 42963500 CPU: 41390.9, 0.00952372/step Wall: 41390.9, 0.00952372/step, 18.6149 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42963500 1923.6502 10386.4964 6843.5443 85.5971 -81747.9712 659.9837 0.0000 0.0000 24505.9810 -37342.7186 311.4252 -61848.6996 -37161.8587 308.6052 -264.5987 -238.7925 351013.3720 -18.5565 -18.0743 PRESSURE: 42964000 -54.9543 368.154 -77.5322 368.154 212.803 5.50238 -77.5322 5.50238 -17.9433 GPRESSURE: 42964000 70.7592 449.123 -44.8216 189.395 195.509 -36.9164 -71.4635 -181.578 -17.6242 PRESSAVG: 42964000 -29.2454 42.604 -27.9639 42.604 -6.14545 -32.0098 -27.9639 -32.0098 8.57681 GPRESSAVG: 42964000 -27.332 44.2472 -27.1318 42.1208 -5.85155 -30.9968 -28.9783 -30.8708 8.59773 TIMING: 42964000 CPU: 41395.7, 0.00959663/step Wall: 41395.7, 0.00959663/step, 18.7561 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42964000 1807.5347 10425.4745 6900.2932 81.5462 -81586.7230 808.9556 0.0000 0.0000 24255.9058 -37307.0131 308.2472 -61562.9189 -37132.3208 309.7757 46.6350 82.8812 349844.4429 -8.9380 -8.1953 LDB: ============= START OF LOAD BALANCING ============== 41398.9 LDB: ============== END OF LOAD BALANCING =============== 41398.9 LDB: =============== DONE WITH MIGRATION ================ 41398.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41399.3 LDB: Largest compute 78 load 0.045790 is 13.9% of average load 0.329530 LDB: Average compute 0.012474 is 3.8% of average load 0.329530 LDB: TIME 41399.3 LOAD: AVG 0.32953 MAX 0.360023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41399.3 LOAD: AVG 0.32953 MAX 0.360023 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41399.3 LOAD: AVG 0.32953 MAX 0.349033 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41399.3 LDB: =============== DONE WITH MIGRATION ================ 41399.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42964500 -15.7581 -32.2928 147.505 -32.2928 -793.8 -146.523 147.505 -146.523 23.7657 GPRESSURE: 42964500 -23.732 -62.3121 64.1999 -125.755 -750.081 -60.4449 84.4486 -68.5479 4.64707 PRESSAVG: 42964500 9.69772 40.7439 -26.6106 40.7439 4.79839 7.39903 -26.6106 7.39903 -11.6492 GPRESSAVG: 42964500 10.1047 42.7506 -26.6698 40.0587 4.8305 5.92451 -24.9359 6.54411 -9.68339 TIMING: 42964500 CPU: 41400.5, 0.00960764/step Wall: 41400.5, 0.00960764/step, 18.7763 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42964500 1896.9584 10491.8426 6864.8359 82.4331 -81446.5987 650.3330 0.0000 0.0000 24468.5650 -36991.6308 310.9497 -61460.1958 -36807.0320 309.3156 -261.9309 -256.3886 350945.3759 0.9490 1.7506 WRITING COORDINATES TO DCD FILE AT STEP 42965000 WRITING COORDINATES TO RESTART FILE AT STEP 42965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42965000 -79.879 198.009 222.828 198.009 191.843 40.1498 222.828 40.1498 356.661 GPRESSURE: 42965000 4.16576 55.045 333.882 176.44 99.6965 189.627 16.566 -50.5977 385.264 PRESSAVG: 42965000 -48.1847 46.8964 42.0101 46.8964 17.7004 23.8112 42.0101 23.8112 20.9748 GPRESSAVG: 42965000 -48.7996 46.931 40.3619 46.4876 18.6186 24.3941 40.975 23.4545 20.5384 TIMING: 42965000 CPU: 41405.3, 0.0096041/step Wall: 41405.3, 0.0096041/step, 18.768 hours remaining, 3938.921875 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: 42965000 1963.0799 10406.5898 6833.2720 77.3688 -81617.5736 781.6158 0.0000 0.0000 24252.7300 -37302.9173 308.2068 -61555.6472 -37128.4154 309.8379 156.2084 163.0422 351216.7982 -3.1698 -3.2142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42965000 WRITING VELOCITIES TO RESTART FILE AT STEP 42965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42965500 30.8316 149.82 2.2912 149.82 421.666 94.0939 2.2912 94.0939 304.125 GPRESSURE: 42965500 155.566 265.186 -86.5975 112.226 373.127 -44.3227 49.4457 112.5 250.022 PRESSAVG: 42965500 23.5408 71.2109 50.0554 71.2109 -58.1455 8.57175 50.0554 8.57175 -0.441219 GPRESSAVG: 42965500 24.4187 71.2097 51.5683 69.2451 -57.9233 8.63636 50.4188 5.77806 0.128144 TIMING: 42965500 CPU: 41410.1, 0.00958395/step Wall: 41410.1, 0.00958395/step, 18.7273 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42965500 1900.0189 10436.9819 6932.5169 97.6627 -81455.3466 524.3235 0.0000 0.0000 24560.1413 -37003.7015 312.1135 -61563.8428 -36816.6691 309.7379 252.2077 259.5718 351397.3908 -11.6820 -11.1255 LDB: ============= START OF LOAD BALANCING ============== 41414.2 LDB: ============== END OF LOAD BALANCING =============== 41414.2 LDB: =============== DONE WITH MIGRATION ================ 41414.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41414.6 LDB: Largest compute 2514 load 0.045491 is 13.9% of average load 0.327684 LDB: Average compute 0.012411 is 3.8% of average load 0.327684 LDB: TIME 41414.6 LOAD: AVG 0.327684 MAX 0.353603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41414.6 LOAD: AVG 0.327684 MAX 0.353603 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41414.6 LOAD: AVG 0.327684 MAX 0.346719 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41414.6 LDB: =============== DONE WITH MIGRATION ================ 41414.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42966000 822.83 -159.023 -305.25 -159.023 469.77 -198.696 -305.25 -198.696 249.712 GPRESSURE: 42966000 968.859 -78.513 -354.556 -117.572 268.106 -106.738 -239.339 -378.418 384.759 PRESSAVG: 42966000 15.8251 -21.2333 -23.011 -21.2333 -30.6796 16.1725 -23.011 16.1725 9.97027 GPRESSAVG: 42966000 16.0495 -21.316 -21.609 -18.9809 -29.4254 16.6141 -21.0425 17.2563 9.55117 TIMING: 42966000 CPU: 41414.9, 0.00958106/step Wall: 41414.9, 0.00958106/step, 18.7203 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42966000 1968.3082 10399.0576 6913.1995 81.2543 -81374.2839 720.3367 0.0000 0.0000 24500.8284 -36791.2992 311.3597 -61292.1276 -36608.4206 310.2964 514.1041 540.5746 351532.0527 -1.6281 -1.2749 PRESSURE: 42966500 219.507 -350.666 285.946 -350.666 304.207 -84.2695 285.946 -84.2695 112.843 GPRESSURE: 42966500 229.259 -417.016 252.773 -251.321 311.55 -149.273 -4.82057 150.193 199.269 PRESSAVG: 42966500 30.8487 -17.6776 -8.77714 -17.6776 -5.84893 -48.9551 -8.77714 -48.9551 -1.53806 GPRESSAVG: 42966500 30.6509 -18.609 -9.43401 -20.5662 -6.63709 -51.2768 -10.0294 -49.5896 -0.225673 TIMING: 42966500 CPU: 41419.7, 0.00956962/step Wall: 41419.7, 0.00956962/step, 18.6966 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42966500 1913.5617 10497.5303 6884.7401 95.0390 -81612.0781 802.4821 0.0000 0.0000 24392.8078 -37025.9171 309.9870 -61418.7249 -36853.4204 310.5084 212.1857 246.6926 351471.2277 7.8206 7.9294 PRESSURE: 42967000 -322.93 80.1576 -9.80752 80.1576 -64.3656 -230.678 -9.80752 -230.678 419.672 GPRESSURE: 42967000 -210.682 167.627 32.7269 198.005 -56.0197 -218.03 -151.391 -250.251 340.93 PRESSAVG: 42967000 -1.62291 -0.61378 47.169 -0.61378 41.3893 -7.46851 47.169 -7.46851 -21.1412 GPRESSAVG: 42967000 0.510847 -0.738472 47.2084 -0.0813378 40.591 -6.95792 48.1795 -10.7282 -23.2133 TIMING: 42967000 CPU: 41424.5, 0.00966197/step Wall: 41424.5, 0.00966197/step, 18.8757 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42967000 1925.8868 10465.5925 6930.7781 94.3230 -81298.7602 518.8957 0.0000 0.0000 24508.4626 -36854.8216 311.4567 -61363.2841 -36682.1005 311.3848 10.7920 24.7427 350694.1014 6.2084 5.9629 LDB: ============= START OF LOAD BALANCING ============== 41429.6 LDB: ============== END OF LOAD BALANCING =============== 41429.6 LDB: =============== DONE WITH MIGRATION ================ 41429.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41430 LDB: Largest compute 78 load 0.044677 is 13.6% of average load 0.329246 LDB: Average compute 0.012416 is 3.8% of average load 0.329246 LDB: TIME 41430 LOAD: AVG 0.329246 MAX 0.359355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41430 LOAD: AVG 0.329246 MAX 0.359355 PROXIES: TOTAL 1084 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41430 LOAD: AVG 0.329246 MAX 0.348754 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41430 LDB: =============== DONE WITH MIGRATION ================ 41430 Info: useSync: 1 useProxySync: 0 PRESSURE: 42967500 209.974 101.977 150.026 101.977 -31.8401 -42.4716 150.026 -42.4716 713.453 GPRESSURE: 42967500 92.7109 277.481 74.8322 6.70089 58.9632 -6.51771 64.2226 -20.9496 809.601 PRESSAVG: 42967500 -21.2818 24.5297 18.6332 24.5297 11.6379 -32.8085 18.6332 -32.8085 2.00858 GPRESSAVG: 42967500 -23.5498 24.7142 19.05 25.3233 12.6558 -32.3081 18.38 -31.9164 2.79254 TIMING: 42967500 CPU: 41429.4, 0.00964762/step Wall: 41429.4, 0.00964762/step, 18.8464 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42967500 1877.5736 10365.2492 6867.5617 85.9242 -81789.2129 963.7307 0.0000 0.0000 24378.2724 -37250.9012 309.8023 -61629.1735 -37068.1331 309.8765 297.1958 320.4251 351487.2030 -2.5451 -2.7005 PRESSURE: 42968000 -92.9855 -113.188 89.6954 -113.188 -475.794 -18.7656 89.6954 -18.7656 14.8575 GPRESSURE: 42968000 36.6664 108.53 86.7975 -61.3539 -409.459 -57.7963 310.298 128.238 -85.1111 PRESSAVG: 42968000 51.3718 8.48229 30.827 8.48229 -36.6844 -31.6598 30.827 -31.6598 2.54232 GPRESSAVG: 42968000 52.907 9.01979 29.4611 5.75531 -38.5 -30.6676 30.8235 -31.7974 2.43833 TIMING: 42968000 CPU: 41434.2, 0.0096162/step Wall: 41434.2, 0.0096162/step, 18.7836 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42968000 1921.9779 10411.2277 6946.0913 102.0741 -81717.2812 670.0108 0.0000 0.0000 24377.1420 -37288.7574 309.7879 -61665.8994 -37111.0571 309.0146 -184.6406 -152.6346 350991.7938 5.7432 5.6151 PRESSURE: 42968500 657.564 50.5397 -165.537 50.5397 -81.585 -12.6022 -165.537 -12.6022 88.4102 GPRESSURE: 42968500 661.812 72.9621 -172.308 162.39 -53.701 72.8031 -146.833 32.8183 78.355 PRESSAVG: 42968500 19.2182 1.45148 28.0316 1.45148 -15.5497 -38.7209 28.0316 -38.7209 17.907 GPRESSAVG: 42968500 19.3873 1.47702 28.3162 1.95519 -16.58 -37.2055 27.0227 -38.7647 18.367 TIMING: 42968500 CPU: 41439, 0.00963155/step Wall: 41439, 0.00963154/step, 18.8123 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42968500 1890.8354 10524.3073 6935.9634 96.9754 -81678.4024 840.1192 0.0000 0.0000 24295.9861 -37094.2154 308.7566 -61390.2015 -36915.2459 309.7218 221.4631 228.8219 351377.3670 7.1918 7.0581 LDB: ============= START OF LOAD BALANCING ============== 41445 LDB: ============== END OF LOAD BALANCING =============== 41445 LDB: =============== DONE WITH MIGRATION ================ 41445 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41445.4 LDB: Largest compute 78 load 0.043553 is 13.2% of average load 0.329786 LDB: Average compute 0.012479 is 3.8% of average load 0.329786 LDB: TIME 41445.4 LOAD: AVG 0.329786 MAX 0.357342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41445.4 LOAD: AVG 0.329786 MAX 0.357342 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41445.4 LOAD: AVG 0.329786 MAX 0.348065 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41445.4 LDB: =============== DONE WITH MIGRATION ================ 41445.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42969000 -159.829 104.096 -12.5696 104.096 -107.806 -308.368 -12.5696 -308.368 -124.001 GPRESSURE: 42969000 -86.6571 283.214 -72.357 137.871 -108.402 -204.824 -112.04 -621.866 -96.1399 PRESSAVG: 42969000 9.55267 -32.5865 9.02916 -32.5865 -35.478 14.1267 9.02916 14.1267 -1.18701 GPRESSAVG: 42969000 10.6624 -31.6359 8.74881 -33.4675 -38.247 13.4926 8.19544 16.8937 -1.2003 TIMING: 42969000 CPU: 41443.8, 0.00962637/step Wall: 41443.8, 0.00962637/step, 18.8008 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42969000 1946.9886 10471.9323 6878.6903 81.8698 -81476.0192 665.2410 0.0000 0.0000 24552.8640 -36878.4331 312.0210 -61431.2972 -36701.0213 310.7665 -130.5453 -97.0664 351265.1031 -9.0374 -9.5950 PRESSURE: 42969500 6.30505 -23.8147 176.288 -23.8147 278.717 -141.895 176.288 -141.895 -297.809 GPRESSURE: 42969500 5.04594 -102.931 236.102 77.7578 399.688 -169.591 135.223 -173.906 -344.153 PRESSAVG: 42969500 22.3573 -25.0817 3.00979 -25.0817 -0.961666 9.2679 3.00979 9.2679 14.257 GPRESSAVG: 42969500 21.0235 -24.3122 3.43744 -23.6795 -1.26084 9.32265 2.98907 8.41531 13.4649 TIMING: 42969500 CPU: 41448.6, 0.00960736/step Wall: 41448.6, 0.00960736/step, 18.7624 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42969500 1908.4982 10422.8647 6924.6831 68.2903 -81398.6990 589.0701 0.0000 0.0000 24403.0111 -37082.2816 310.1166 -61485.2927 -36907.9385 310.7691 -4.2621 20.1937 350379.7261 11.8842 11.0759 PRESSURE: 42970000 -281.564 146.389 -179.888 146.389 -498.001 85.1997 -179.888 85.1997 -456.001 GPRESSURE: 42970000 -347.006 193.282 -255.809 -54.9464 -450.165 142.455 -315.607 34.9412 -379.275 PRESSAVG: 42970000 22.959 -27.6177 -57.6506 -27.6177 -22.7362 11.0516 -57.6506 11.0516 16.6432 GPRESSAVG: 42970000 24.5347 -26.6998 -57.8227 -28.6516 -22.7884 11.2211 -59.036 9.76782 18.0648 TIMING: 42970000 CPU: 41453.4, 0.00961641/step Wall: 41453.4, 0.00961641/step, 18.7787 hours remaining, 3938.921875 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: 42970000 1938.7660 10403.3576 6914.6871 98.9387 -81386.1717 603.7597 0.0000 0.0000 24406.5684 -37020.0942 310.1618 -61426.6627 -36841.5077 310.3229 -411.8551 -392.1489 351300.2800 5.6220 6.6037 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 -611.948 249.371 149.487 249.371 149.613 -245.714 149.487 -245.714 -82.3593 GPRESSURE: 42970500 -483.666 170.455 57.7607 309.833 108.485 -268.421 319.269 -359.489 -99.7295 PRESSAVG: 42970500 23.8349 10.9042 -3.97263 10.9042 18.6565 -61.5633 -3.97263 -61.5633 -25.066 GPRESSAVG: 42970500 23.1681 10.4624 -3.94875 11.6809 18.6959 -62.2634 -3.85767 -60.8328 -24.0388 TIMING: 42970500 CPU: 41458.2, 0.00957437/step Wall: 41458.2, 0.00957437/step, 18.6953 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42970500 1905.7246 10344.7379 6900.5043 88.7033 -81031.6029 433.0852 0.0000 0.0000 24249.5443 -37109.3034 308.1664 -61358.8478 -36924.6133 309.9987 -181.5647 -158.3038 350837.9369 5.8085 5.9417 LDB: ============= START OF LOAD BALANCING ============== 41460.4 LDB: ============== END OF LOAD BALANCING =============== 41460.4 LDB: =============== DONE WITH MIGRATION ================ 41460.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41460.8 LDB: Largest compute 78 load 0.045263 is 13.7% of average load 0.329744 LDB: Average compute 0.012485 is 3.8% of average load 0.329744 LDB: TIME 41460.8 LOAD: AVG 0.329744 MAX 0.354958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41460.8 LOAD: AVG 0.329744 MAX 0.354958 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41460.8 LOAD: AVG 0.329744 MAX 0.347893 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41460.8 LDB: =============== DONE WITH MIGRATION ================ 41460.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42971000 401.061 -153.034 392.408 -153.034 -433.06 -92.0583 392.408 -92.0583 634.712 GPRESSURE: 42971000 335.505 -145.813 532.979 34.5954 -283.2 -5.07072 436.729 -249.323 618.199 PRESSAVG: 42971000 -59.4063 8.06738 30.2868 8.06738 -0.162178 16.5816 30.2868 16.5816 28.77 GPRESSAVG: 42971000 -58.6065 9.21519 30.4592 8.53669 -0.921906 14.6486 28.5703 17.8198 30.6819 TIMING: 42971000 CPU: 41463, 0.00960012/step Wall: 41463, 0.00960012/step, 18.7442 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42971000 1853.6225 10579.6067 6969.8216 86.9546 -81390.3558 594.2900 0.0000 0.0000 24491.6567 -36814.4036 311.2432 -61306.0603 -36639.2476 310.6510 200.9043 223.5015 350037.6470 -10.2662 -9.6155 PRESSURE: 42971500 -128.371 205.501 187.075 205.501 -10.3279 -46.7856 187.075 -46.7856 -155 GPRESSURE: 42971500 -250.25 118.069 39.4476 81.6938 48.2988 -36.9378 34.6699 199.147 -55.2956 PRESSAVG: 42971500 44.7263 -0.145609 -3.99704 -0.145609 -53.5518 -21.4857 -3.99704 -21.4857 -17.4691 GPRESSAVG: 42971500 43.653 0.756994 -2.52224 0.149824 -53.326 -20.8741 -3.88821 -20.198 -17.8472 TIMING: 42971500 CPU: 41467.8, 0.00959522/step Wall: 41467.8, 0.00959522/step, 18.7333 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42971500 1927.3012 10539.2602 6906.0913 88.3019 -81156.6606 282.2003 0.0000 0.0000 24372.0813 -37041.4244 309.7236 -61413.5057 -36871.3881 310.8831 -97.8997 -85.7490 350602.4527 -8.7649 -9.1734 PRESSURE: 42972000 1041.83 166.458 468.966 166.458 703.288 -281.337 468.966 -281.337 -89.8538 GPRESSURE: 42972000 890.604 184.064 481.705 147.609 815.129 -417.584 442.646 -66.492 -6.29761 PRESSAVG: 42972000 -9.32692 63.6177 17.6055 63.6177 24.8159 8.26809 17.6055 8.26809 -2.13624 GPRESSAVG: 42972000 -10.5763 61.0039 13.7969 62.1271 25.2556 9.40188 17.6782 9.41145 -2.74086 TIMING: 42972000 CPU: 41472.6, 0.00964547/step Wall: 41472.6, 0.00964547/step, 18.8301 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42972000 1875.7939 10567.8387 6911.7172 87.5486 -81690.2721 858.2348 0.0000 0.0000 24438.9786 -36950.1603 310.5737 -61389.1389 -36775.1858 311.4819 551.7549 566.4782 348651.0025 4.4509 3.9795 LDB: ============= START OF LOAD BALANCING ============== 41475.8 LDB: ============== END OF LOAD BALANCING =============== 41475.8 LDB: =============== DONE WITH MIGRATION ================ 41475.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41476.2 LDB: Largest compute 78 load 0.045504 is 13.7% of average load 0.331094 LDB: Average compute 0.012477 is 3.8% of average load 0.331094 LDB: TIME 41476.2 LOAD: AVG 0.331094 MAX 0.359668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41476.2 LOAD: AVG 0.331094 MAX 0.359668 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41476.2 LOAD: AVG 0.331094 MAX 0.350618 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41476.2 LDB: =============== DONE WITH MIGRATION ================ 41476.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42972500 -574.572 139.353 151.057 139.353 -456.25 -271.765 151.057 -271.765 -347.303 GPRESSURE: 42972500 -523.396 46.6678 24.4748 54.1098 -332.346 -105.254 202.085 -391.727 -512.623 PRESSAVG: 42972500 -24.1471 11.6477 53.7591 11.6477 -29.5405 48.1189 53.7591 48.1189 12.4395 GPRESSAVG: 42972500 -22.6429 13.187 55.5509 11.7487 -29.4528 47.1896 51.5665 46.521 11.1842 TIMING: 42972500 CPU: 41477.5, 0.00972063/step Wall: 41477.5, 0.00972063/step, 18.9755 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42972500 1880.0389 10603.1430 6964.7882 86.7908 -81258.8337 476.4704 0.0000 0.0000 24280.4694 -36967.1331 308.5594 -61247.6025 -36789.9613 311.3849 -459.3750 -456.1215 350250.4060 -13.7494 -13.6372 PRESSURE: 42973000 -526.197 263.886 -223.085 263.886 -22.8862 328.904 -223.085 328.904 -93.3092 GPRESSURE: 42973000 -605.564 357.884 -122.271 198.299 23.4711 327.049 -108.397 247.534 -125.456 PRESSAVG: 42973000 -5.99422 -34.3239 44.0038 -34.3239 -32.9108 -57.7457 44.0038 -57.7457 -5.23143 GPRESSAVG: 42973000 -7.22122 -35.7158 42.3922 -36.4996 -33.6327 -58.9211 45.1382 -57.5695 -5.60064 TIMING: 42973000 CPU: 41482.3, 0.00966286/step Wall: 41482.3, 0.00966286/step, 18.8614 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42973000 1884.5256 10434.7307 6917.0198 99.1632 -81579.9540 641.6630 0.0000 0.0000 24313.7439 -37289.1079 308.9822 -61602.8518 -37110.3624 310.9640 -214.1309 -235.8496 349906.4865 -14.7122 -15.4848 PRESSURE: 42973500 252.633 107.037 -237.553 107.037 -567.197 -170.122 -237.553 -170.122 163.051 GPRESSURE: 42973500 269.791 -3.96969 -397.62 252.95 -524.821 -274.814 -131.579 -123.687 147.108 PRESSAVG: 42973500 -15.0532 33.9286 25.1581 33.9286 9.83117 -29.9035 25.1581 -29.9035 6.83691 GPRESSAVG: 42973500 -14.5999 34.057 25.1261 35.37 9.03103 -29.0496 25.8698 -28.8517 6.75002 TIMING: 42973500 CPU: 41487.1, 0.0096107/step Wall: 41487.1, 0.0096107/step, 18.7582 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42973500 1858.3916 10469.4846 6938.5328 85.5389 -81505.5633 539.6781 0.0000 0.0000 24303.1485 -37310.7888 308.8476 -61613.9373 -37136.6475 309.4147 -50.5043 -35.9740 349914.6172 0.5383 0.3937 LDB: ============= START OF LOAD BALANCING ============== 41491.2 LDB: ============== END OF LOAD BALANCING =============== 41491.2 LDB: =============== DONE WITH MIGRATION ================ 41491.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41491.6 LDB: Largest compute 78 load 0.046469 is 14.1% of average load 0.329269 LDB: Average compute 0.012446 is 3.8% of average load 0.329269 LDB: TIME 41491.6 LOAD: AVG 0.329269 MAX 0.356028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41491.6 LOAD: AVG 0.329269 MAX 0.356028 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41491.6 LOAD: AVG 0.329269 MAX 0.348802 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41491.6 LDB: =============== DONE WITH MIGRATION ================ 41491.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42974000 321.005 16.146 9.49979 16.146 167.127 18.4282 9.49979 18.4282 84.0362 GPRESSURE: 42974000 400.535 -16.8509 21.3564 221.903 91.9778 3.44286 -74.6706 105.623 134.751 PRESSAVG: 42974000 55.6544 27.3829 -10.8794 27.3829 -55.808 -12.0623 -10.8794 -12.0623 -29.7991 GPRESSAVG: 42974000 56.8826 28.5637 -12.4854 28.3305 -55.8952 -9.42585 -11.8974 -13.5054 -28.4323 TIMING: 42974000 CPU: 41491.9, 0.00964307/step Wall: 41491.9, 0.00964307/step, 18.8201 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42974000 1854.3291 10434.9938 6941.2874 93.8206 -81578.5990 587.4696 0.0000 0.0000 24247.0206 -37419.6778 308.1343 -61666.6985 -37250.3194 308.3990 190.7228 209.0880 348762.1796 -9.9842 -9.1483 PRESSURE: 42974500 405.542 -63.8729 474.337 -63.8729 -80.2723 -169.384 474.337 -169.384 -475.532 GPRESSURE: 42974500 322.754 -237.532 431.889 -165.792 -1.04481 -68.4274 460.939 -17.1967 -355.887 PRESSAVG: 42974500 52.9105 37.9304 28.9193 37.9304 -39.8245 -64.3142 28.9193 -64.3142 -8.20192 GPRESSAVG: 42974500 53.9131 36.8941 26.4615 38.272 -38.3663 -67.7536 28.7387 -62.8131 -9.46003 TIMING: 42974500 CPU: 41496.8, 0.00970437/step Wall: 41496.8, 0.00970437/step, 18.9384 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42974500 1837.6928 10502.6627 6911.5559 96.7669 -81498.6617 650.7543 0.0000 0.0000 24201.3990 -37297.8302 307.5545 -61499.2292 -37126.4116 308.6211 -50.0875 -11.3926 349616.6996 1.6280 2.0289 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 363.593 6.18845 34.1561 6.18845 -7.97865 24.4534 34.1561 24.4534 170.035 GPRESSURE: 42975000 323.7 112.687 73.0001 -76.9439 -17.4858 118.427 6.8384 22.1925 272.917 PRESSAVG: 42975000 2.51218 27.6167 10.6401 27.6167 -8.07453 49.2789 10.6401 49.2789 4.06621 GPRESSAVG: 42975000 2.08371 27.6191 10.1986 25.8278 -7.66037 50.8912 9.22897 49.5663 3.96962 TIMING: 42975000 CPU: 41501.7, 0.00974031/step Wall: 41501.7, 0.00974031/step, 19.0071 hours remaining, 3938.921875 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: 42975000 1885.2829 10430.9697 6914.0166 93.0541 -81467.9058 742.6674 0.0000 0.0000 24515.1526 -36886.7626 311.5417 -61401.9152 -36708.9504 310.3875 175.2164 193.0438 349579.1405 -0.4987 -0.5357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42975000 LDB: ============= START OF LOAD BALANCING ============== 41506.8 LDB: ============== END OF LOAD BALANCING =============== 41506.8 LDB: =============== DONE WITH MIGRATION ================ 41506.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41507.1 LDB: Largest compute 77 load 0.044680 is 13.5% of average load 0.330838 LDB: Average compute 0.012489 is 3.8% of average load 0.330838 LDB: TIME 41507.1 LOAD: AVG 0.330838 MAX 0.354187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41507.1 LOAD: AVG 0.330838 MAX 0.354187 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41507.1 LOAD: AVG 0.330838 MAX 0.349494 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41507.2 LDB: =============== DONE WITH MIGRATION ================ 41507.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42975500 -347.174 132.782 -70.0175 132.782 -460.833 258.099 -70.0175 258.099 92.7291 GPRESSURE: 42975500 -307.83 122.653 -127.436 41.3758 -594.091 349.111 -85.1635 255.953 223.543 PRESSAVG: 42975500 5.34359 3.59861 -8.84082 3.59861 -10.9684 28.9226 -8.84082 28.9226 -9.08111 GPRESSAVG: 42975500 5.19531 5.06661 -8.77708 3.88454 -11.8453 29.0528 -7.76229 29.3098 -9.22676 TIMING: 42975500 CPU: 41506.5, 0.00970072/step Wall: 41506.5, 0.00970071/step, 18.9285 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42975500 1885.5093 10383.8151 6898.1735 95.1116 -81081.2321 492.7338 0.0000 0.0000 24378.8053 -36947.0835 309.8090 -61325.8888 -36772.9295 310.4908 -238.4260 -226.1256 351256.0716 -4.9020 -5.2922 PRESSURE: 42976000 -391.553 -50.3937 -205.111 -50.3937 -422.729 -226.538 -205.111 -226.538 -80.9505 GPRESSURE: 42976000 -397.078 -52.6343 -115.702 -19.4582 -396.442 -218.833 -246.117 -192.212 -71.598 PRESSAVG: 42976000 54.8284 -1.13389 60.7936 -1.13389 -18.1402 39.7669 60.7936 39.7669 -8.18063 GPRESSAVG: 42976000 54.7285 -0.450162 62.0307 1.5555 -18.6372 37.7298 61.0501 38.4249 -9.25337 TIMING: 42976000 CPU: 41511.4, 0.0096849/step Wall: 41511.4, 0.0096849/step, 18.8963 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42976000 1911.3906 10499.0570 6872.4612 90.2656 -81188.1170 507.4111 0.0000 0.0000 24477.6057 -36829.9258 311.0646 -61307.5315 -36658.4825 311.3819 -298.4108 -288.3726 351992.7990 9.5025 8.9460 PRESSURE: 42976500 217.785 -41.4786 167.071 -41.4786 -44.3955 -284.335 167.071 -284.335 388.865 GPRESSURE: 42976500 206.126 -197.496 239.438 -63.2362 46.4214 -412.017 272.158 -196.552 339.08 PRESSAVG: 42976500 -64.8793 -14.8888 25.6945 -14.8888 78.0985 -41.9314 25.6945 -41.9314 -13.8581 GPRESSAVG: 42976500 -63.2877 -17.3545 25.3398 -14.1683 77.9317 -40.2535 26.1995 -41.104 -15.5803 TIMING: 42976500 CPU: 41516.2, 0.00972198/step Wall: 41516.2, 0.00972198/step, 18.9673 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42976500 1894.0282 10419.4749 6951.6645 93.6109 -81456.4578 712.6466 0.0000 0.0000 24553.5253 -36831.5073 312.0294 -61385.0327 -36658.2574 310.6988 187.4180 197.2091 350996.6159 -0.2130 -0.3121 LDB: ============= START OF LOAD BALANCING ============== 41522.3 LDB: ============== END OF LOAD BALANCING =============== 41522.3 LDB: =============== DONE WITH MIGRATION ================ 41522.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41522.7 LDB: Largest compute 78 load 0.047470 is 14.4% of average load 0.330696 LDB: Average compute 0.012447 is 3.8% of average load 0.330696 LDB: TIME 41522.7 LOAD: AVG 0.330696 MAX 0.356274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41522.7 LOAD: AVG 0.330696 MAX 0.356274 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41522.7 LOAD: AVG 0.330696 MAX 0.350166 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41522.7 LDB: =============== DONE WITH MIGRATION ================ 41522.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42977000 -318.689 -67.9693 -40.6132 -67.9693 141.486 -212.262 -40.6132 -212.262 -22.5216 GPRESSURE: 42977000 -210.252 118.83 83.1248 37.9319 38.8565 -246.607 -198.769 -340.772 7.88174 PRESSAVG: 42977000 -16.4329 13.9929 21.0223 13.9929 38.0252 -17.7409 21.0223 -17.7409 -6.09496 GPRESSAVG: 42977000 -16.1558 13.981 23.5799 14.86 36.082 -17.8856 21.6095 -17.3684 -6.56582 TIMING: 42977000 CPU: 41521.1, 0.00979392/step Wall: 41521.1, 0.00979392/step, 19.1063 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42977000 1876.0222 10440.0995 6915.1612 76.3987 -81516.0297 857.7213 0.0000 0.0000 24376.6540 -36973.9729 309.7817 -61350.6269 -36800.0468 310.5307 -66.5747 -54.5047 351253.9491 5.1658 4.4534 PRESSURE: 42977500 -318.202 -71.6702 -111.614 -71.6702 -482.25 -9.25798 -111.614 -9.25798 -457.267 GPRESSURE: 42977500 -298.786 110.482 62.1459 -238.634 -418.547 -123.879 7.3477 1.77295 -464.632 PRESSAVG: 42977500 31.686 52.2122 -38.9953 52.2122 19.5198 19.9199 -38.9953 19.9199 6.21676 GPRESSAVG: 42977500 31.072 52.4727 -39.2049 51.3648 20.0299 20.8633 -39.3715 19.9083 4.57928 TIMING: 42977500 CPU: 41525.9, 0.00965043/step Wall: 41525.9, 0.00965043/step, 18.825 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42977500 1920.9004 10360.9999 6930.1836 95.1556 -81106.5268 409.4793 0.0000 0.0000 24218.6221 -37171.1859 307.7734 -61389.8080 -36998.8239 310.2960 -419.2394 -393.9883 350859.8627 19.1409 18.5604 PRESSURE: 42978000 15.6737 -143.138 174.513 -143.138 242.687 174.532 174.513 174.532 638.767 GPRESSURE: 42978000 14.633 -160.127 272.61 59.5937 238.492 194.094 -78.7055 54.052 665.306 PRESSAVG: 42978000 -2.51437 -37.8354 -29.9819 -37.8354 13.3082 29.5127 -29.9819 29.5127 -5.52113 GPRESSAVG: 42978000 -1.59494 -39.6002 -29.0791 -35.4588 13.2536 28.6066 -27.9183 31.4435 -5.49833 TIMING: 42978000 CPU: 41530.8, 0.00964833/step Wall: 41530.8, 0.00964833/step, 18.8196 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42978000 1883.8808 10483.8183 6893.9711 92.0640 -81492.2537 763.4516 0.0000 0.0000 24310.8250 -37064.2429 308.9451 -61375.0679 -36885.3356 309.8832 299.0425 306.1436 350480.5500 1.7576 2.0534 PRESSURE: 42978500 -458.704 18.5629 -189.089 18.5629 -258.666 457.836 -189.089 457.836 -301.202 GPRESSURE: 42978500 -381.282 110.527 -212.193 14.7372 -206.605 429.058 21.6031 456.448 -347.462 PRESSAVG: 42978500 -11.7894 -37.0597 11.6637 -37.0597 -3.7334 4.77844 11.6637 4.77844 -12.508 GPRESSAVG: 42978500 -10.7159 -38.8773 11.1731 -35.7256 -4.0553 3.21661 11.9368 4.34789 -13.4995 TIMING: 42978500 CPU: 41535.6, 0.00969536/step Wall: 41535.6, 0.00969536/step, 18.91 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42978500 1879.9424 10425.9533 6881.8848 98.0625 -81166.3463 431.0333 0.0000 0.0000 24435.1002 -37014.3698 310.5244 -61449.4700 -36830.6881 310.4674 -339.5239 -311.7827 350491.2100 -9.3436 -9.4236 LDB: ============= START OF LOAD BALANCING ============== 41537.8 LDB: ============== END OF LOAD BALANCING =============== 41537.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41537.8 LDB: ============= START OF LOAD BALANCING ============== 41538.2 LDB: Largest compute 78 load 0.042919 is 13.0% of average load 0.330385 LDB: Average compute 0.012459 is 3.8% of average load 0.330385 LDB: TIME 41538.2 LOAD: AVG 0.330385 MAX 0.36131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41538.2 LOAD: AVG 0.330385 MAX 0.36131 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41538.2 LOAD: AVG 0.330385 MAX 0.348154 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41538.2 LDB: =============== DONE WITH MIGRATION ================ 41538.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42979000 4.59244 204.645 -199.794 204.645 211.147 -203.601 -199.794 -203.601 398.215 GPRESSURE: 42979000 11.4375 155.378 -354.514 165.695 309.035 -306.464 -42.5333 33.93 395.931 PRESSAVG: 42979000 76.264 -2.33692 16.2774 -2.33692 -27.6893 57.136 16.2774 57.136 -7.97154 GPRESSAVG: 42979000 76.6964 -1.09189 15.4777 -2.80056 -26.9537 56.9365 16.8385 55.9889 -8.57 TIMING: 42979000 CPU: 41540.4, 0.00964245/step Wall: 41540.4, 0.00964245/step, 18.8055 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42979000 1846.6215 10376.1124 6898.6192 76.7633 -81298.7133 536.6684 0.0000 0.0000 24324.3321 -37239.5965 309.1168 -61563.9287 -37065.8304 309.1380 204.6515 238.8013 350110.0795 13.5344 13.7242 PRESSURE: 42979500 -155.191 475.438 201.565 475.438 -383.66 168.766 201.565 168.766 188.726 GPRESSURE: 42979500 -327.444 442.452 99.4225 503.241 -172.219 73.7693 268.643 134.514 166.736 PRESSAVG: 42979500 -23.8041 -25.8676 53.9537 -25.8676 -7.0953 -19.6079 53.9537 -19.6079 1.29499 GPRESSAVG: 42979500 -25.8338 -25.2771 52.6133 -26.6197 -7.42503 -17.8267 53.0297 -19.883 0.913292 TIMING: 42979500 CPU: 41545.2, 0.00962716/step Wall: 41545.2, 0.00962716/step, 18.7743 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42979500 1892.1931 10402.0755 6925.9522 101.1685 -81364.4532 499.7974 0.0000 0.0000 24304.4446 -37238.8220 308.8640 -61543.2666 -37068.5616 309.4244 -116.7084 -110.9757 349698.4335 -9.8681 -10.7818 PRESSURE: 42980000 -64.2882 274.194 -21.5108 274.194 -402.68 204.046 -21.5108 204.046 142.117 GPRESSURE: 42980000 -220.706 160.44 -128.826 112.07 -308.362 162.945 -51.3878 29.192 250.971 PRESSAVG: 42980000 37.3268 -56.9863 13.3364 -56.9863 -59.4718 55.4478 13.3364 55.4478 25.8407 GPRESSAVG: 42980000 37.8644 -57.8128 13.4212 -56.4828 -58.2309 55.7215 13.0917 55.3564 23.5199 TIMING: 42980000 CPU: 41550.1, 0.00962475/step Wall: 41550.1, 0.00962475/step, 18.7683 hours remaining, 3938.921875 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: 42980000 1913.7933 10503.9616 6879.8896 91.9022 -81251.2839 540.7944 0.0000 0.0000 24641.6063 -36679.3365 313.1487 -61320.9428 -36506.9898 309.8864 -108.2840 -92.6989 351953.0632 1.2319 1.0511 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 ============== 41553.2 LDB: ============== END OF LOAD BALANCING =============== 41553.2 LDB: =============== DONE WITH MIGRATION ================ 41553.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41553.6 LDB: Largest compute 78 load 0.045995 is 13.9% of average load 0.331351 LDB: Average compute 0.012494 is 3.8% of average load 0.331351 LDB: TIME 41553.6 LOAD: AVG 0.331351 MAX 0.357976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41553.6 LOAD: AVG 0.331351 MAX 0.357976 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41553.6 LOAD: AVG 0.331351 MAX 0.350785 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41553.6 LDB: =============== DONE WITH MIGRATION ================ 41553.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42980500 83.596 -89.3697 94.6135 -89.3697 451.192 42.5599 94.6135 42.5599 123.699 GPRESSURE: 42980500 39.4746 -58.5174 47.9224 -108.635 417.891 -20.5417 153.558 157.069 267.682 PRESSAVG: 42980500 53.9484 13.2041 43.616 13.2041 -20.346 -64.676 43.616 -64.676 15.3977 GPRESSAVG: 42980500 53.1266 13.6732 43.4984 12.336 -19.6385 -65.4011 43.5268 -65.3142 15.4887 TIMING: 42980500 CPU: 41554.9, 0.00966421/step Wall: 41554.9, 0.00966421/step, 18.8439 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42980500 1863.9222 10336.4790 6931.2239 76.4235 -81212.9409 772.3940 0.0000 0.0000 24293.3701 -36939.1282 308.7233 -61232.4983 -36757.6367 311.4401 219.4955 241.6826 351607.7970 16.3334 16.3256 PRESSURE: 42981000 -422.527 -25.2593 -374.089 -25.2593 -147.548 -135.823 -374.089 -135.823 706.203 GPRESSURE: 42981000 -317.118 10.3931 -397.167 29.206 -258.1 -242.753 -281.54 -73.2485 786.695 PRESSAVG: 42981000 35.6201 -77.6716 90.1241 -77.6716 19.265 22.9242 90.1241 22.9242 -25.3211 GPRESSAVG: 42981000 36.818 -77.4057 89.8088 -78.4885 19.5648 22.2729 89.6432 23.1734 -26.0505 TIMING: 42981000 CPU: 41559.7, 0.00969939/step Wall: 41559.7, 0.00969939/step, 18.9111 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42981000 1933.0539 10443.0980 6924.7302 84.4226 -81176.0642 683.2413 0.0000 0.0000 24284.6979 -36822.8202 308.6131 -61107.5181 -36651.3149 310.2132 45.3760 70.4922 350307.2848 9.8546 10.1108 PRESSURE: 42981500 -84.9332 392.708 -140.687 392.708 105.458 -440.817 -140.687 -440.817 -100.015 GPRESSURE: 42981500 -73.6701 376.184 -109.694 168.629 274.301 -431.944 -153.51 -289.088 -171.759 PRESSAVG: 42981500 35.772 -43.8726 64.1853 -43.8726 -2.78473 41.7211 64.1853 41.7211 12.4941 GPRESSAVG: 42981500 34.573 -44.7564 64.7162 -45.2736 -1.32797 41.5084 64.1094 41.9465 11.7547 TIMING: 42981500 CPU: 41564.6, 0.00974547/step Wall: 41564.6, 0.00974547/step, 18.9996 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42981500 1927.4574 10419.8094 6856.9697 84.9597 -81679.3233 820.8165 0.0000 0.0000 24476.9475 -37092.3632 311.0562 -61569.3108 -36928.3172 311.3721 -26.4970 9.6240 350020.8762 15.1605 14.9999 LDB: ============= START OF LOAD BALANCING ============== 41568.7 LDB: ============== END OF LOAD BALANCING =============== 41568.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41568.7 LDB: ============= START OF LOAD BALANCING ============== 41569.1 LDB: Largest compute 95 load 0.042352 is 12.7% of average load 0.332291 LDB: Average compute 0.012520 is 3.8% of average load 0.332291 LDB: TIME 41569.1 LOAD: AVG 0.332291 MAX 0.358569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41569.1 LOAD: AVG 0.332291 MAX 0.358569 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41569.1 LOAD: AVG 0.332291 MAX 0.350894 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41569.1 LDB: =============== DONE WITH MIGRATION ================ 41569.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42982000 -27.7299 192.2 367.35 192.2 423.204 -255.022 367.35 -255.022 454.603 GPRESSURE: 42982000 47.0909 133.003 259.167 157.049 404.129 -250.674 194.549 -301.023 484.455 PRESSAVG: 42982000 -0.962371 -6.20489 -18.0281 -6.20489 29.7977 -6.60491 -18.0281 -6.60491 8.35342 GPRESSAVG: 42982000 -0.134815 -5.89644 -19.3621 -5.00515 29.2065 -5.10405 -18.0224 -7.11252 7.68719 TIMING: 42982000 CPU: 41569.5, 0.00972383/step Wall: 41569.5, 0.00972383/step, 18.9561 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42982000 1891.5145 10536.7026 6956.1176 82.3645 -81754.6825 731.6078 0.0000 0.0000 24388.2051 -37168.1704 309.9285 -61556.3755 -37000.0613 310.0565 283.3589 311.8918 348818.9521 12.3962 12.2530 PRESSURE: 42982500 91.5312 -13.6369 -82.2828 -13.6369 -245.943 -294.472 -82.2828 -294.472 -472.495 GPRESSURE: 42982500 129.722 20.2888 -194.373 135.757 -282.64 -367.324 -218.809 -446.355 -428.899 PRESSAVG: 42982500 -11.2917 -24.0194 55.4577 -24.0194 28.0004 5.23023 55.4577 5.23023 -5.36319 GPRESSAVG: 42982500 -13.0532 -22.8947 54.1181 -23.6521 28.7941 5.94726 56.0169 5.04172 -5.8725 TIMING: 42982500 CPU: 41574.4, 0.00979847/step Wall: 41574.4, 0.00979847/step, 19.1002 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42982500 1946.5644 10375.5980 6924.4005 99.4296 -81378.4219 622.2371 0.0000 0.0000 24214.6665 -37195.5258 307.7231 -61410.1923 -37027.9236 310.9241 -208.9690 -193.9391 349820.2261 3.7818 3.2895 PRESSURE: 42983000 197.112 104.616 -186.906 104.616 -36.352 139.21 -186.906 139.21 10.5006 GPRESSURE: 42983000 172.513 134.928 -315.031 68.4635 41.5055 255.575 46.2634 84.5116 -21.5332 PRESSAVG: 42983000 39.4403 -4.42321 42.1321 -4.42321 12.3694 -10.7367 42.1321 -10.7367 21.8924 GPRESSAVG: 42983000 39.7755 -6.52752 43.8099 -3.91175 11.3372 -11.5705 40.8826 -12.1739 23.245 TIMING: 42983000 CPU: 41579.3, 0.00977801/step Wall: 41579.3, 0.00977801/step, 19.059 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42983000 1922.6711 10482.8478 6863.9932 91.0051 -81417.8003 591.0291 0.0000 0.0000 24140.2743 -37325.9795 306.7777 -61466.2538 -37161.2334 308.9515 57.0870 64.1617 350506.4280 24.5674 24.7859 LDB: ============= START OF LOAD BALANCING ============== 41584.4 LDB: ============== END OF LOAD BALANCING =============== 41584.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41584.4 LDB: ============= START OF LOAD BALANCING ============== 41584.8 LDB: Largest compute 78 load 0.043659 is 13.2% of average load 0.330054 LDB: Average compute 0.012504 is 3.8% of average load 0.330054 LDB: TIME 41584.8 LOAD: AVG 0.330054 MAX 0.35587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41584.8 LOAD: AVG 0.330054 MAX 0.35587 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41584.8 LOAD: AVG 0.330054 MAX 0.349312 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41584.8 LDB: =============== DONE WITH MIGRATION ================ 41584.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42983500 -176.742 -43.9098 -150.516 -43.9098 731.913 69.3537 -150.516 69.3537 637.244 GPRESSURE: 42983500 -116.622 -205.169 -93.1959 29.2356 564.619 -59.4271 -8.30925 175.797 721.589 PRESSAVG: 42983500 -42.6887 0.359096 8.93595 0.359096 54.0138 25.8403 8.93595 25.8403 11.6055 GPRESSAVG: 42983500 -44.3879 -0.207811 8.70308 0.910243 53.0426 25.1149 10.1088 27.8706 12.9316 TIMING: 42983500 CPU: 41584.1, 0.00975715/step Wall: 41584.1, 0.00975715/step, 19.017 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42983500 1909.9586 10432.7877 6844.3986 92.6455 -81565.9660 672.4710 0.0000 0.0000 24603.6725 -37010.0321 312.6667 -61613.7046 -36814.7689 310.6162 397.4716 389.8620 348363.2885 7.6436 7.1954 PRESSURE: 42984000 688.474 -163.242 9.76883 -163.242 -337.958 56.8085 9.76883 56.8085 -153.321 GPRESSURE: 42984000 446.217 -72.8462 -14.2584 -93.3894 -272.541 25.9175 -109.828 48.2692 52.4116 PRESSAVG: 42984000 -97.298 -37.8141 46.7183 -37.8141 54.774 1.2733 46.7183 1.2733 -1.07496 GPRESSAVG: 42984000 -97.5661 -36.2957 46.4711 -38.7134 56.1354 0.0912625 46.8685 2.41674 -0.990329 TIMING: 42984000 CPU: 41589, 0.00972937/step Wall: 41589, 0.00972937/step, 18.9615 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42984000 1916.2795 10364.6348 6870.4794 93.7540 -81580.6004 745.6922 0.0000 0.0000 24466.9640 -37122.7966 310.9294 -61589.7606 -36951.5037 310.4587 65.7315 75.3623 350455.6534 -14.5330 -14.1404 PRESSURE: 42984500 -107.5 -183.298 62.9427 -183.298 -350.289 -245.201 62.9427 -245.201 390.383 GPRESSURE: 42984500 5.81504 -90.3799 198.9 -64.4078 -317.937 -176.779 70.256 -293.737 304.115 PRESSAVG: 42984500 -19.0865 0.206215 31.9846 0.206214 -33.0727 19.4097 31.9846 19.4097 1.41054 GPRESSAVG: 42984500 -19.5322 -0.413611 34.1209 -0.260479 -32.803 21.4621 31.8057 19.7422 1.43265 TIMING: 42984500 CPU: 41593.9, 0.00970517/step Wall: 41593.9, 0.00970517/step, 18.9129 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42984500 1953.5343 10493.5158 6892.9371 78.2398 -81519.0465 579.7695 0.0000 0.0000 24408.2725 -37112.7774 310.1835 -61521.0500 -36940.2235 310.1622 -22.4689 -2.6692 350336.1394 -16.9162 -16.9675 LDB: ============= START OF LOAD BALANCING ============== 41599.9 LDB: ============== END OF LOAD BALANCING =============== 41599.9 LDB: =============== DONE WITH MIGRATION ================ 41599.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41600.3 LDB: Largest compute 78 load 0.046043 is 13.9% of average load 0.331604 LDB: Average compute 0.012459 is 3.8% of average load 0.331604 LDB: TIME 41600.3 LOAD: AVG 0.331604 MAX 0.356744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41600.3 LOAD: AVG 0.331604 MAX 0.356744 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41600.3 LOAD: AVG 0.331604 MAX 0.350858 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41600.3 LDB: =============== DONE WITH MIGRATION ================ 41600.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42985000 362.561 -43.9112 -148.869 -43.9112 -250.699 -14.649 -148.869 -14.649 -297.777 GPRESSURE: 42985000 182.817 49.3031 -121.241 21.1964 -94.6774 36.8602 -168.445 -24.1546 -226.418 PRESSAVG: 42985000 21.7534 -29.71 -0.747086 -29.71 -77.1085 -22.2386 -0.747086 -22.2386 -26.6341 GPRESSAVG: 42985000 20.219 -30.2777 -3.98613 -30.7412 -75.2718 -22.7031 0.625146 -22.1582 -27.6431 TIMING: 42985000 CPU: 41598.7, 0.00976069/step Wall: 41598.7, 0.00976069/step, 19.0198 hours remaining, 3938.921875 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: 42985000 1902.6170 10477.5053 6918.1934 89.1196 -81790.8355 618.3434 0.0000 0.0000 24658.1807 -37126.8761 313.3594 -61785.0568 -36947.2391 310.5181 -61.9718 -46.0930 349519.8775 -27.3297 -27.5653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42985000 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: 42985500 534.739 140.17 282.477 140.17 -87.4755 284.61 282.477 284.61 470.134 GPRESSURE: 42985500 527.629 101.257 322.262 -47.6944 -6.44139 388.001 275.651 145.845 445.915 PRESSAVG: 42985500 30.0777 -14.6764 29.7695 -14.6764 -40.7545 43.1674 29.7695 43.1674 -11.3907 GPRESSAVG: 42985500 31.6792 -14.8505 29.8305 -15.1141 -42.3585 45.0211 31.4799 43.8122 -10.2983 TIMING: 42985500 CPU: 41603.6, 0.00974856/step Wall: 41603.6, 0.00974856/step, 18.9948 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42985500 1899.8713 10448.9095 6855.0519 98.5806 -81254.8849 587.2657 0.0000 0.0000 24352.8513 -37012.3547 309.4792 -61365.2059 -36832.4606 310.3071 305.7993 322.3673 350122.1244 -7.3558 -6.9926 PRESSURE: 42986000 120.442 362.998 -14.6118 362.998 333.298 -150.463 -14.6118 -150.463 -416.986 GPRESSURE: 42986000 -135.707 244.53 -70.3783 343.102 462.056 -102.496 59.5224 -110.231 -232.737 PRESSAVG: 42986000 -13.1752 3.8204 20.8397 3.8204 -21.9832 -7.91556 20.8397 -7.91556 1.34614 GPRESSAVG: 42986000 -13.3482 4.88703 21.6779 3.7992 -22.6579 -7.96445 19.6159 -6.76636 0.223292 TIMING: 42986000 CPU: 41608.4, 0.00964785/step Wall: 41608.4, 0.00964785/step, 18.7972 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42986000 1894.2992 10515.7007 6874.5855 86.5297 -81505.6607 684.6403 0.0000 0.0000 24548.5194 -36901.3859 311.9658 -61449.9053 -36714.8955 311.1437 12.2511 31.2041 349832.5763 -11.2707 -11.9276 PRESSURE: 42986500 -20.4156 -238.974 -398.782 -238.974 -57.9513 56.2189 -398.782 56.2189 -307.463 GPRESSURE: 42986500 -59.0548 -56.1943 -370.253 -110.188 46.5996 35.1599 -15.2995 -183.378 -249.966 PRESSAVG: 42986500 -5.82324 -27.0496 -7.92314 -27.0496 4.01833 -17.7725 -7.92314 -17.7725 6.43468 GPRESSAVG: 42986500 -4.53375 -26.9297 -8.25907 -29.2287 2.09156 -16.7818 -9.05958 -18.515 5.70269 TIMING: 42986500 CPU: 41613.3, 0.00964094/step Wall: 41613.3, 0.00964094/step, 18.7824 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42986500 1894.8041 10452.9224 6868.2225 93.3695 -81345.4879 510.8133 0.0000 0.0000 24310.9605 -37214.3955 308.9469 -61525.3560 -37043.9330 309.9532 -128.6101 -87.4739 349796.4629 1.5433 1.0868 LDB: ============= START OF LOAD BALANCING ============== 41615.4 LDB: ============== END OF LOAD BALANCING =============== 41615.4 LDB: =============== DONE WITH MIGRATION ================ 41615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41615.8 LDB: Largest compute 78 load 0.045895 is 13.9% of average load 0.330037 LDB: Average compute 0.012484 is 3.8% of average load 0.330037 LDB: TIME 41615.8 LOAD: AVG 0.330037 MAX 0.359156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41615.8 LOAD: AVG 0.330037 MAX 0.359156 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41615.8 LOAD: AVG 0.330037 MAX 0.349221 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41615.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41615.8 PRESSURE: 42987000 153.728 -181.558 406.05 -181.558 -121.873 -37.0004 406.05 -37.0004 60.3468 GPRESSURE: 42987000 149.957 -96.2371 504.422 -217.99 87.0515 -194.711 227.712 -6.2372 -92.0135 PRESSAVG: 42987000 27.4786 -3.94462 -5.34465 -3.94462 -88.8895 13.3251 -5.34465 13.3251 48.6474 GPRESSAVG: 42987000 27.1661 -2.92651 -4.75943 -3.07537 -88.9924 12.8844 -5.51244 15.3459 46.8008 TIMING: 42987000 CPU: 41618.1, 0.00972604/step Wall: 41618.1, 0.00972605/step, 18.9469 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42987000 1895.0543 10357.3383 6896.1186 85.9442 -81192.3114 516.2702 0.0000 0.0000 24262.7976 -37178.7882 308.3348 -61441.5858 -37020.5787 308.6005 30.7340 48.3317 351765.3494 -4.2545 -5.0085 PRESSURE: 42987500 251.133 21.8182 161.629 21.8182 -66.3174 -152.726 161.629 -152.726 -624.517 GPRESSURE: 42987500 412.407 37.9131 277.584 23.4098 -154.581 -174.856 99.8022 -182.121 -569.724 PRESSAVG: 42987500 95.9462 30.3882 46.2861 30.3882 -80.2733 -29.1799 46.2861 -29.1799 -8.0674 GPRESSAVG: 42987500 93.3335 29.8932 47.0583 29.9788 -79.6756 -30.0219 45.8402 -30.6869 -6.87011 TIMING: 42987500 CPU: 41623, 0.00974516/step Wall: 41623, 0.00974516/step, 18.9828 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42987500 1930.5009 10467.3804 6859.3790 84.9198 -81336.4738 669.0827 0.0000 0.0000 24338.4499 -36986.7610 309.2962 -61325.2109 -36806.1788 309.4733 -146.5670 -103.9662 350487.7955 2.5352 2.2626 PRESSURE: 42988000 536.615 128.354 -437.265 128.354 -153.32 -115.901 -437.265 -115.901 808.776 GPRESSURE: 42988000 445.997 114.228 -455.01 53.8435 -94.9288 -188.202 -357.941 44.4566 866.998 PRESSAVG: 42988000 47.9404 -23.3082 38.7462 -23.3082 -46.2171 5.01386 38.7462 5.01386 4.82 GPRESSAVG: 42988000 47.1811 -22.2559 37.9598 -24.1869 -46.0978 4.5792 37.9764 5.38491 4.19743 TIMING: 42988000 CPU: 41627.9, 0.00977188/step Wall: 41627.9, 0.00977188/step, 19.0334 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42988000 1862.5779 10422.7735 6852.3851 92.6914 -81435.1584 821.2472 0.0000 0.0000 24797.1394 -36586.3440 315.1253 -61383.4834 -36406.3927 311.0355 397.3569 406.0223 351634.8277 2.1811 1.7602 LDB: ============= START OF LOAD BALANCING ============== 41631 LDB: ============== END OF LOAD BALANCING =============== 41631 LDB: =============== DONE WITH MIGRATION ================ 41631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41631.4 LDB: Largest compute 78 load 0.043529 is 13.2% of average load 0.330439 LDB: Average compute 0.012447 is 3.8% of average load 0.330439 LDB: TIME 41631.4 LOAD: AVG 0.330439 MAX 0.355064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41631.4 LOAD: AVG 0.330439 MAX 0.355064 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41631.4 LOAD: AVG 0.330439 MAX 0.350107 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41631.4 LDB: =============== DONE WITH MIGRATION ================ 41631.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42988500 246.717 111.817 59.6822 111.817 700.12 -283.618 59.6822 -283.618 83.3279 GPRESSURE: 42988500 314.183 7.53533 78.3565 248.055 659.127 -187.242 190.763 -497.783 104.859 PRESSAVG: 42988500 -11.7449 -34.8926 -23.7851 -34.8926 -5.31918 -19.2447 -23.7851 -19.2447 -6.56744 GPRESSAVG: 42988500 -12.3974 -36.1424 -22.2881 -35.6655 -7.48941 -20.1758 -23.7562 -19.9016 -7.10506 TIMING: 42988500 CPU: 41632.7, 0.00970247/step Wall: 41632.7, 0.00970247/step, 18.8969 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42988500 1882.2198 10473.0983 6898.8562 89.6689 -81566.5080 771.5198 0.0000 0.0000 24660.2783 -36790.8665 313.3860 -61451.1449 -36613.5375 311.3857 343.3881 359.3895 350900.4116 -7.8772 -8.9973 PRESSURE: 42989000 -159.23 -35.4193 -29.3451 -35.4193 422.908 -106.799 -29.3451 -106.799 213.918 GPRESSURE: 42989000 38.9735 -130.782 63.5102 157.087 476.051 -119.144 124.631 -13.659 156.436 PRESSAVG: 42989000 -13.209 -15.6422 -34.7394 -15.6422 1.19105 -24.4159 -34.7394 -24.4159 -11.0348 GPRESSAVG: 42989000 -13.3627 -16.7538 -32.9565 -16.0287 -0.41308 -24.8356 -36.0239 -24.5945 -10.564 TIMING: 42989000 CPU: 41637.6, 0.00974647/step Wall: 41637.6, 0.00974647/step, 18.9813 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42989000 1927.9166 10422.8417 6895.9395 96.5210 -81547.2248 743.5576 0.0000 0.0000 24567.7301 -36892.7183 312.2099 -61460.4484 -36699.1835 311.4112 159.1988 223.8203 351560.0808 -7.6843 -8.1132 PRESSURE: 42989500 35.0054 -477.538 -112.101 -477.538 184.008 32.8224 -112.101 32.8224 16.077 GPRESSURE: 42989500 56.8276 -323.665 -26.2842 -357.567 165.045 -33.7156 -303.134 -64.5061 155.346 PRESSAVG: 42989500 84.968 14.2671 -21.7403 14.2671 -46.0196 -21.3619 -21.7403 -21.3619 1.84043 GPRESSAVG: 42989500 84.4182 13.3781 -22.0136 15.5934 -46.0272 -19.9636 -21.7128 -22.3515 1.60141 TIMING: 42989500 CPU: 41642.5, 0.00977741/step Wall: 41642.5, 0.00977741/step, 19.0402 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42989500 1887.4521 10533.4178 6916.0550 86.8577 -81537.5485 610.0817 0.0000 0.0000 24383.6880 -37119.9961 309.8711 -61503.6842 -36937.6534 311.0267 78.3635 125.7395 351227.8534 13.5962 13.3308 LDB: ============= START OF LOAD BALANCING ============== 41646.6 LDB: ============== END OF LOAD BALANCING =============== 41646.6 LDB: =============== DONE WITH MIGRATION ================ 41646.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41647 LDB: Largest compute 95 load 0.045182 is 13.7% of average load 0.329562 LDB: Average compute 0.012429 is 3.8% of average load 0.329562 LDB: TIME 41647 LOAD: AVG 0.329562 MAX 0.355791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41647 LOAD: AVG 0.329562 MAX 0.355791 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41647 LOAD: AVG 0.329562 MAX 0.348912 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41647 LDB: =============== DONE WITH MIGRATION ================ 41647 Info: useSync: 1 useProxySync: 0 PRESSURE: 42990000 -70.766 289.05 330.643 289.05 77.6542 -83.1043 330.643 -83.1043 161.516 GPRESSURE: 42990000 -23.4549 158.761 310.215 260.398 100.481 -21.635 383.558 -63.8698 201.463 PRESSAVG: 42990000 34.6364 -65.891 38.1653 -65.891 -9.15349 41.5909 38.1653 41.5909 8.69004 GPRESSAVG: 42990000 33.8013 -64.0395 36.8624 -65.8656 -10.0368 39.5133 39.7947 39.3607 10.0594 TIMING: 42990000 CPU: 41647.4, 0.00972808/step Wall: 41647.4, 0.00972808/step, 18.9427 hours remaining, 3938.921875 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: 42990000 1953.5558 10391.6134 6898.6099 94.2725 -81618.2849 787.5690 0.0000 0.0000 24306.4527 -37186.2116 308.8896 -61492.6643 -37013.5797 308.9240 56.1347 92.8299 350447.1083 11.3910 11.2746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42990000 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: 42990500 54.3365 -129.435 -132.991 -129.435 63.274 -123.704 -132.991 -123.704 -246.406 GPRESSURE: 42990500 29.5188 -102.28 -308.596 -159.359 35.9021 -99.0128 152.984 184.547 -136.95 PRESSAVG: 42990500 54.5434 89.5723 -18.0898 89.5723 -84.9534 11.3137 -18.0898 11.3137 17.9017 GPRESSAVG: 42990500 56.2873 88.7657 -19.711 88.4602 -84.4101 10.7723 -16.8001 12.2853 16.8288 TIMING: 42990500 CPU: 41652.2, 0.00962972/step Wall: 41652.2, 0.00962972/step, 18.7499 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42990500 1886.4660 10657.6145 6895.3965 100.8027 -81186.6547 485.4019 0.0000 0.0000 24429.4476 -36731.5255 310.4526 -61160.9730 -36557.3383 311.1928 -42.9320 -23.8430 351650.2556 -4.1694 -3.7647 PRESSURE: 42991000 -423.639 -13.5082 -38.7244 -13.5082 -250.484 -56.2749 -38.7244 -56.2749 -403.582 GPRESSURE: 42991000 -376.567 186.215 -68.6175 73.3376 -305.491 -73.9709 -51.6205 -170.426 -343.447 PRESSAVG: 42991000 3.48008 -28.6674 -1.06357 -28.6674 -1.60404 70.2621 -1.06357 70.2621 14.6448 GPRESSAVG: 42991000 2.22166 -30.8177 -2.2385 -26.348 -1.75876 71.396 -5.77173 69.1219 13.788 TIMING: 42991000 CPU: 41657, 0.00956651/step Wall: 41657, 0.00956651/step, 18.6255 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42991000 1909.4970 10645.0316 6889.1517 98.9249 -81382.5215 525.5256 0.0000 0.0000 24311.0758 -37003.3151 308.9483 -61314.3908 -36830.8298 310.7987 -359.2349 -341.8350 350313.0986 5.5070 4.7503 LDB: ============= START OF LOAD BALANCING ============== 41662 LDB: ============== END OF LOAD BALANCING =============== 41662 LDB: =============== DONE WITH MIGRATION ================ 41662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41662.4 LDB: Largest compute 78 load 0.046355 is 14.0% of average load 0.331267 LDB: Average compute 0.012493 is 3.8% of average load 0.331267 LDB: TIME 41662.4 LOAD: AVG 0.331267 MAX 0.35622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41662.4 LOAD: AVG 0.331267 MAX 0.35622 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41662.4 LOAD: AVG 0.331267 MAX 0.3509 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41662.4 LDB: =============== DONE WITH MIGRATION ================ 41662.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42991500 761.207 -254.599 -251.002 -254.599 181.43 131.332 -251.002 131.332 -15.6235 GPRESSURE: 42991500 801.961 -535.796 -253.954 -147.971 144.524 153.581 -134.014 167.862 -4.59674 PRESSAVG: 42991500 -2.84992 -6.75957 86.5839 -6.75957 12.4001 39.2415 86.5839 39.2415 12.4154 GPRESSAVG: 42991500 -1.0452 -8.2237 86.7428 -5.76194 11.2704 38.0619 89.057 43.7402 11.5421 TIMING: 42991500 CPU: 41661.8, 0.00961987/step Wall: 41661.8, 0.00961987/step, 18.728 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42991500 1899.6610 10421.1210 6882.1517 85.3621 -81580.9155 730.2029 0.0000 0.0000 24681.4070 -36881.0097 313.6545 -61562.4167 -36696.9460 310.0854 309.0045 313.9626 349168.2701 7.3219 7.2557 PRESSURE: 42992000 -212.44 288.477 -111.553 288.477 219.741 -297.762 -111.553 -297.762 -574.433 GPRESSURE: 42992000 -100.624 267.589 -185.038 187.404 275.431 -326.513 -219.339 -33.3309 -689.268 PRESSAVG: 42992000 -7.71507 0.702314 7.65029 0.702314 59.9317 30.9545 7.65029 30.9545 -0.318135 GPRESSAVG: 42992000 -8.10558 1.25569 8.6862 -1.25732 60.2863 30.8712 6.45675 30.07 0.782335 TIMING: 42992000 CPU: 41666.5, 0.00957531/step Wall: 41666.5, 0.00957531/step, 18.6399 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42992000 1968.3209 10535.8019 6930.4852 102.7418 -81267.6762 649.8794 0.0000 0.0000 24601.4913 -36478.9557 312.6390 -61080.4469 -36299.7670 312.3711 -189.0440 -171.4871 350631.2566 17.2995 17.6544 PRESSURE: 42992500 -379.029 275.786 56.283 275.786 93.8879 372.267 56.283 372.267 -246.47 GPRESSURE: 42992500 -322.166 290.527 49.3782 220.579 145.595 330.294 82.9543 273.724 -216.141 PRESSAVG: 42992500 -22.7621 44.0093 88.0735 44.0093 19.9758 46.1868 88.0735 46.1868 -4.04189 GPRESSAVG: 42992500 -22.9715 45.3969 89.1393 43.2709 17.5058 46.4884 88.0115 44.7853 -4.88529 TIMING: 42992500 CPU: 41671.3, 0.00951053/step Wall: 41671.3, 0.00951053/step, 18.5125 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42992500 1946.1189 10334.0739 6884.0793 100.4520 -81141.8026 567.7502 0.0000 0.0000 24391.8123 -36917.5160 309.9743 -61309.3283 -36742.2519 312.2439 -177.2037 -130.9037 351107.0364 -2.2761 -3.4503 LDB: ============= START OF LOAD BALANCING ============== 41677.3 LDB: ============== END OF LOAD BALANCING =============== 41677.3 LDB: =============== DONE WITH MIGRATION ================ 41677.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41677.7 LDB: Largest compute 78 load 0.042858 is 12.9% of average load 0.331039 LDB: Average compute 0.012492 is 3.8% of average load 0.331039 LDB: TIME 41677.7 LOAD: AVG 0.331039 MAX 0.349116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41677.7 LOAD: AVG 0.331039 MAX 0.349116 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41677.7 LOAD: AVG 0.331039 MAX 0.349116 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41677.7 LDB: =============== DONE WITH MIGRATION ================ 41677.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42993000 289.324 329.952 136.666 329.952 106.567 -48.1299 136.666 -48.1299 -77.2568 GPRESSURE: 42993000 244.324 95.9903 66.8157 344.825 164.029 -52.1507 176.62 69.231 -3.50571 PRESSAVG: 42993000 -34.0055 35.4162 -9.0975 35.4162 -0.417467 53.9387 -9.0975 53.9387 10.4427 GPRESSAVG: 42993000 -34.4443 34.9813 -11.5642 36.3207 1.34314 53.1812 -6.53672 53.22 11.6505 TIMING: 42993000 CPU: 41676.1, 0.00961933/step Wall: 41676.1, 0.00961933/step, 18.723 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42993000 1907.6531 10502.8951 6852.9638 83.4838 -81297.0324 644.0455 0.0000 0.0000 24407.8752 -36898.1160 310.1785 -61305.9912 -36714.0235 310.9545 106.2115 134.9488 349789.5626 -7.9934 -7.1502 PRESSURE: 42993500 -126.843 -161.932 -58.1955 -161.932 -27.0579 -223.708 -58.1955 -223.708 310.516 GPRESSURE: 42993500 -143.392 -178.745 -46.6652 -129.408 64.0664 -211.288 80.6956 -256.981 295.502 PRESSAVG: 42993500 -27.0028 -3.88887 -0.868755 -3.88887 -3.2534 32.3838 -0.868755 32.3838 10.6931 GPRESSAVG: 42993500 -25.9897 -4.46534 0.099504 -2.17443 -1.45296 32.9597 -0.930473 32.6319 10.9056 TIMING: 42993500 CPU: 41680.9, 0.00955405/step Wall: 41680.9, 0.00955405/step, 18.5946 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42993500 1946.1129 10465.0336 6929.1980 97.8752 -81584.0172 760.6865 0.0000 0.0000 24446.2224 -36938.8888 310.6658 -61385.1111 -36760.7887 310.3244 52.2050 72.0587 350463.9152 -6.5210 -5.5124 PRESSURE: 42994000 -19.1939 -25.651 102.033 -25.651 -141.494 -274.266 102.033 -274.266 317.555 GPRESSURE: 42994000 89.9472 91.8636 98.4908 91.3856 -164.373 -216.784 124.584 -183.132 284.395 PRESSAVG: 42994000 -25.8549 71.035 11.2741 71.035 39.978 -5.05792 11.2741 -5.05792 -7.64891 GPRESSAVG: 42994000 -25.9504 71.2781 11.0222 70.5923 40.9934 -4.61791 8.36603 -6.09245 -5.42941 TIMING: 42994000 CPU: 41685.7, 0.00957602/step Wall: 41685.7, 0.00957602/step, 18.636 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42994000 1869.5902 10479.4554 6871.7107 86.9968 -81467.7480 701.5612 0.0000 0.0000 24447.4594 -37010.9742 310.6815 -61458.4337 -36823.4724 311.1111 52.2890 69.9897 350392.5658 2.1581 3.2045 PRESSURE: 42994500 -143.503 179.453 134.208 179.453 -61.7386 -103.216 134.208 -103.216 231.947 GPRESSURE: 42994500 -138.262 69.1725 204.802 -3.45106 10.7166 -306.693 78.009 -23.6929 228.183 PRESSAVG: 42994500 -69.7409 21.7054 0.269898 21.7054 57.7133 -12.4728 0.269898 -12.4728 -9.45423 GPRESSAVG: 42994500 -68.6304 19.9203 -1.10903 22.4966 58.3663 -14.3337 2.94561 -11.7016 -9.70782 TIMING: 42994500 CPU: 41690.5, 0.00959405/step Wall: 41690.5, 0.00959405/step, 18.6698 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42994500 1900.7922 10486.8579 6929.5417 82.3001 -81452.2480 663.7714 0.0000 0.0000 24409.5543 -36979.4303 310.1998 -61388.9846 -36810.7194 310.3731 8.9018 33.5458 351155.7586 -7.1606 -6.6573 LDB: ============= START OF LOAD BALANCING ============== 41692.7 LDB: ============== END OF LOAD BALANCING =============== 41692.7 LDB: =============== DONE WITH MIGRATION ================ 41692.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41693 LDB: Largest compute 2464 load 0.042100 is 12.8% of average load 0.329101 LDB: Average compute 0.012454 is 3.8% of average load 0.329101 LDB: TIME 41693 LOAD: AVG 0.329101 MAX 0.35947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41693 LOAD: AVG 0.329101 MAX 0.35947 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41693 LOAD: AVG 0.329101 MAX 0.348593 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41693.1 LDB: =============== DONE WITH MIGRATION ================ 41693.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42995000 369.744 -191.717 212.038 -191.717 -55.2904 -138.179 212.038 -138.179 103.881 GPRESSURE: 42995000 260.78 -350.679 226.1 -128.827 24.6047 -5.93481 281.509 93.8244 205.927 PRESSAVG: 42995000 9.63607 66.6869 5.39909 66.6869 -43.3228 -2.29325 5.39909 -2.29325 -10.1732 GPRESSAVG: 42995000 11.1902 68.1077 5.48335 65.4456 -43.791 -2.1966 3.89521 -2.24971 -9.68325 TIMING: 42995000 CPU: 41695.3, 0.00970085/step Wall: 41695.3, 0.00970085/step, 18.8762 hours remaining, 3938.921875 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: 42995000 1909.4582 10443.8343 6928.5203 100.7934 -81620.9531 596.2988 0.0000 0.0000 24391.3637 -37250.6844 309.9686 -61642.0481 -37068.4479 310.6152 139.4450 163.7705 349825.3205 -14.6200 -14.0947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42995000 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: 42995500 97.6753 -98.5497 -423.269 -98.5497 405.644 446.166 -423.269 446.166 -375.623 GPRESSURE: 42995500 108.138 1.67314 -499.462 40.1465 365.107 478.059 -213.235 262.044 -276.474 PRESSAVG: 42995500 4.63555 51.5759 19.035 51.5759 -14.4386 -11.8575 19.035 -11.8575 11.2187 GPRESSAVG: 42995500 2.98465 51.6031 19.0538 52.3364 -14.253 -11.9592 18.281 -11.0949 12.3889 TIMING: 42995500 CPU: 41700.2, 0.00975695/step Wall: 41700.2, 0.00975695/step, 18.984 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42995500 1888.6456 10496.9085 6887.6660 89.6583 -81655.9482 633.1435 0.0000 0.0000 24541.9440 -37117.9825 311.8822 -61659.9264 -36938.6164 309.6644 42.5653 65.5904 349975.7048 0.4719 0.3735 PRESSURE: 42996000 -312.784 148.748 -86.3063 148.748 532.797 256.991 -86.3063 256.991 851.079 GPRESSURE: 42996000 -224.141 144.376 -147.604 -108.696 652.234 133.627 19.5625 224.927 735.831 PRESSAVG: 42996000 -10.2356 81.0128 36.2816 81.0128 -32.1863 44.9937 36.2816 44.9937 -40.5555 GPRESSAVG: 42996000 -9.02559 79.9877 37.1884 81.5504 -32.1604 44.8619 34.8607 44.6667 -41.551 TIMING: 42996000 CPU: 41705, 0.00964764/step Wall: 41705, 0.00964764/step, 18.77 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42996000 1893.9874 10336.2372 6877.7220 93.4126 -81387.1515 649.8022 0.0000 0.0000 24409.7527 -37126.2374 310.2023 -61535.9901 -36949.3625 309.8286 357.0303 387.9747 350611.2880 -27.6591 -27.5790 LDB: ============= START OF LOAD BALANCING ============== 41708.2 LDB: ============== END OF LOAD BALANCING =============== 41708.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41708.2 LDB: ============= START OF LOAD BALANCING ============== 41708.6 LDB: Largest compute 2463 load 0.041779 is 12.6% of average load 0.330879 LDB: Average compute 0.012471 is 3.8% of average load 0.330879 LDB: TIME 41708.6 LOAD: AVG 0.330879 MAX 0.356403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41708.6 LOAD: AVG 0.330879 MAX 0.356403 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41708.6 LOAD: AVG 0.330879 MAX 0.350542 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41708.6 LDB: =============== DONE WITH MIGRATION ================ 41708.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42996500 99.2702 -422.779 175.801 -422.779 67.8027 -152.543 175.801 -152.543 -158.738 GPRESSURE: 42996500 245.267 -280.752 252.275 -286.404 76.0039 -151.086 154.324 -205.026 -236.943 PRESSAVG: 42996500 7.95456 9.24081 16.7497 9.24081 21.7515 -18.0927 16.7497 -18.0927 6.74821 GPRESSAVG: 42996500 7.02527 10.2163 16.1027 7.4066 20.1132 -18.4086 16.9209 -19.1955 6.87519 TIMING: 42996500 CPU: 41709.9, 0.00964873/step Wall: 41709.9, 0.00964873/step, 18.7708 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42996500 1917.1848 10453.6721 6932.3027 95.5945 -81638.6708 648.9536 0.0000 0.0000 24384.5560 -37206.4070 309.8821 -61590.9631 -37037.6407 309.5558 2.7784 28.1091 349715.5999 12.1514 11.3379 PRESSURE: 42997000 -277.072 94.8166 121.874 94.8166 -865.624 -300.279 121.874 -300.279 -85.8741 GPRESSURE: 42997000 -270.482 4.4818 106.003 160.4 -673.467 -238.499 134.306 -86.2095 -225.456 PRESSAVG: 42997000 -37.5608 4.97017 42.695 4.97017 21.1126 -43.3658 42.695 -43.3658 -33.889 GPRESSAVG: 42997000 -37.2561 4.90883 43.9168 6.33348 23.3727 -42.9345 43.713 -43.1235 -32.3848 TIMING: 42997000 CPU: 41714.7, 0.009681/step Wall: 41714.7, 0.009681/step, 18.8322 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42997000 1928.9264 10492.2224 6916.4366 87.2464 -81726.5180 668.1769 0.0000 0.0000 24431.0740 -37202.4353 310.4733 -61633.5093 -37023.3367 309.7441 -409.5234 -389.8019 349104.7528 -16.7791 -15.4228 PRESSURE: 42997500 -155.484 296.547 62.0603 296.547 271.942 425.901 62.0603 425.901 88.4426 GPRESSURE: 42997500 -162.742 235.596 -64.2888 298.052 201.811 454.752 213.309 366.271 198.929 PRESSAVG: 42997500 -33.6715 36.7439 71.3129 36.7439 -2.87822 -67.8134 71.3129 -67.8134 34.2255 GPRESSAVG: 42997500 -31.5345 35.8799 70.4158 37.1804 -3.96623 -67.7525 72.776 -66.008 32.99 TIMING: 42997500 CPU: 41719.6, 0.0097845/step Wall: 41719.6, 0.0097845/step, 19.0322 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42997500 1829.6749 10477.5857 6897.2848 100.2303 -81234.7303 493.7646 0.0000 0.0000 24452.8784 -36983.3115 310.7504 -61436.1899 -36790.8624 311.2472 68.3001 79.3327 350165.6290 -0.7747 -0.8369 LDB: ============= START OF LOAD BALANCING ============== 41723.7 LDB: ============== END OF LOAD BALANCING =============== 41723.7 LDB: =============== DONE WITH MIGRATION ================ 41723.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41724.1 LDB: Largest compute 100 load 0.040833 is 12.3% of average load 0.332284 LDB: Average compute 0.012525 is 3.8% of average load 0.332284 LDB: TIME 41724.1 LOAD: AVG 0.332284 MAX 0.363029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41724.1 LOAD: AVG 0.332284 MAX 0.363029 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41724.1 LOAD: AVG 0.332284 MAX 0.349787 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41724.1 LDB: =============== DONE WITH MIGRATION ================ 41724.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42998000 408.008 57.7748 -137.907 57.7748 774.973 183.867 -137.907 183.867 62.7336 GPRESSURE: 42998000 404.59 20.5841 -70.4257 -20.9267 767.552 229.543 -267.064 304.445 150.39 PRESSAVG: 42998000 -18.5503 17.2837 71.5806 17.2837 -0.202271 -30.7734 71.5806 -30.7734 6.00232 GPRESSAVG: 42998000 -18.1568 17.147 69.1215 17.167 2.69934 -28.5145 69.5883 -31.8151 5.45566 TIMING: 42998000 CPU: 41724.4, 0.00971518/step Wall: 41724.4, 0.00971518/step, 18.896 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42998000 1899.2170 10489.9861 6899.4403 101.2118 -81820.6870 837.4495 0.0000 0.0000 24673.3216 -36920.0607 313.5518 -61593.3823 -36747.2360 311.2590 415.2381 440.8439 349045.4195 -4.2501 -3.3339 PRESSURE: 42998500 15.7801 -136.564 -604.196 -136.564 228.83 -179.924 -604.196 -179.924 -18.5009 GPRESSURE: 42998500 10.2012 -157.803 -625.605 -45.8251 144.159 -69.989 -634.492 -204.519 95.4819 PRESSAVG: 42998500 -24.4678 -7.16092 23.8298 -7.16092 57.5782 -57.8414 23.8298 -57.8414 19.9527 GPRESSAVG: 42998500 -24.1467 -6.22045 24.9113 -6.03802 57.4486 -58.8338 24.7811 -57.1108 20.736 TIMING: 42998500 CPU: 41729.3, 0.00970352/step Wall: 41729.3, 0.00970352/step, 18.872 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42998500 1892.2845 10452.9725 6939.3804 86.2977 -81517.1493 658.9782 0.0000 0.0000 24483.3258 -37003.9102 311.1373 -61487.2360 -36823.8414 311.0693 75.3699 83.2808 348580.8820 17.6877 18.0126 PRESSURE: 42999000 16.9513 78.4784 14.1357 78.4784 -144.489 47.9621 14.1357 47.9621 245.75 GPRESSURE: 42999000 63.0011 138.355 -29.1523 162.889 -4.76499 57.4192 44.7624 95.4509 145.687 PRESSAVG: 42999000 -18.0783 -17.7419 -14.9722 -17.7419 32.2614 -55.1156 -14.9722 -55.1156 16.5813 GPRESSAVG: 42999000 -17.9828 -18.4111 -15.283 -16.8401 30.5018 -54.637 -16.8599 -54.1041 16.6934 TIMING: 42999000 CPU: 41734.1, 0.0096432/step Wall: 41734.1, 0.00964319/step, 18.7533 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42999000 1950.4403 10342.9444 6849.4790 84.7469 -81296.8401 544.0829 0.0000 0.0000 24302.3433 -37222.8032 308.8373 -61525.1465 -37036.7990 310.2099 39.4039 67.9745 349040.1823 10.2548 9.7375 LDB: ============= START OF LOAD BALANCING ============== 41739.2 LDB: ============== END OF LOAD BALANCING =============== 41739.2 LDB: =============== DONE WITH MIGRATION ================ 41739.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41739.6 LDB: Largest compute 107 load 0.046310 is 14.0% of average load 0.330046 LDB: Average compute 0.012502 is 3.8% of average load 0.330046 LDB: TIME 41739.6 LOAD: AVG 0.330046 MAX 0.355209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41739.6 LOAD: AVG 0.330046 MAX 0.355209 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41739.6 LOAD: AVG 0.330046 MAX 0.348996 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41739.6 LDB: =============== DONE WITH MIGRATION ================ 41739.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42999500 -168.137 0.190458 453.766 0.190458 -576.543 -49.0347 453.766 -49.0347 94.7452 GPRESSURE: 42999500 -235.571 2.90598 423.996 52.2435 -507.839 -40.81 377.135 -109.499 226.864 PRESSAVG: 42999500 23.0272 39.9971 12.3186 39.9971 45.2452 -34.0336 12.3186 -34.0336 8.39175 GPRESSAVG: 42999500 23.4201 38.9019 11.3561 40.249 45.8169 -32.8318 10.5883 -33.9527 8.4365 TIMING: 42999500 CPU: 41739, 0.00973508/step Wall: 41739, 0.00973508/step, 18.9307 hours remaining, 3938.921875 MB of memory in use. ENERGY: 42999500 1940.2910 10410.0734 6936.9828 88.9177 -81245.1650 462.5670 0.0000 0.0000 24510.6889 -36895.6443 311.4850 -61406.3332 -36716.4709 310.8112 -216.6449 -172.1820 349003.4643 25.5547 25.8912 PRESSURE: 43000000 131.136 -75.382 63.9492 -75.382 -154.681 -73.9066 63.9492 -73.9066 -504.404 GPRESSURE: 43000000 79.5681 -213.031 8.15309 -50.1081 -114.738 -54.932 -30.111 -180.963 -482.132 PRESSAVG: 43000000 -21.3182 42.5754 20.6183 42.5754 52.6331 -13.1276 20.6183 -13.1276 -15.5805 GPRESSAVG: 43000000 -19.8101 41.087 18.9299 43.4875 51.0048 -13.1092 20.4438 -11.0606 -16.5822 TIMING: 43000000 CPU: 41743.8, 0.00960775/step Wall: 41743.8, 0.00960775/step, 18.6817 hours remaining, 3938.921875 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: 43000000 1912.4680 10528.8972 6964.5623 108.9695 -81164.5248 542.2182 0.0000 0.0000 24337.7651 -36769.6444 309.2875 -61107.4095 -36602.6986 311.6792 -175.9831 -172.4338 351623.1432 5.2448 4.8708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000000 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: 43000500 -353.721 -146.136 58.3744 -146.136 59.5894 -2.42166 58.3744 -2.42166 852.571 GPRESSURE: 43000500 -252.77 -101.225 -116.351 -240.546 81.8618 81.5824 -12.046 78.7395 782.574 PRESSAVG: 43000500 -46.1989 14.318 -66.7839 14.318 -7.21452 -83.8256 -66.7839 -83.8256 -5.3047 GPRESSAVG: 43000500 -45.013 15.6242 -65.2082 14.8302 -6.46131 -84.0189 -67.1217 -85.6903 -4.00172 TIMING: 43000500 CPU: 41748.6, 0.00959324/step Wall: 41748.6, 0.00959324/step, 18.6522 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43000500 1863.3650 10278.7788 6919.2852 89.3387 -81331.2786 596.3823 0.0000 0.0000 24472.5131 -37111.6156 310.9999 -61584.1286 -36939.5129 311.0706 186.1467 203.8886 350674.4875 -19.5727 -18.4920 LDB: ============= START OF LOAD BALANCING ============== 41754.6 LDB: ============== END OF LOAD BALANCING =============== 41754.6 LDB: =============== DONE WITH MIGRATION ================ 41754.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41755 LDB: Largest compute 2466 load 0.042565 is 12.9% of average load 0.330170 LDB: Average compute 0.012483 is 3.8% of average load 0.330170 LDB: TIME 41755 LOAD: AVG 0.33017 MAX 0.353196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41755 LOAD: AVG 0.33017 MAX 0.353196 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41755 LOAD: AVG 0.33017 MAX 0.348947 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41755 LDB: =============== DONE WITH MIGRATION ================ 41755 Info: useSync: 1 useProxySync: 0 PRESSURE: 43001000 143.408 -214.116 -314.769 -214.116 -522.359 -388.357 -314.769 -388.357 413.204 GPRESSURE: 43001000 114.486 -158.078 -187.613 -325.454 -397.256 -481.739 -245.643 -254.386 405.703 PRESSAVG: 43001000 -21.9833 4.70779 -36.5975 4.70779 -5.90128 -48.0068 -36.5975 -48.0068 7.98231 GPRESSAVG: 43001000 -20.3398 5.08625 -37.0959 5.76431 -3.59009 -49.3513 -37.3984 -47.8294 6.41082 TIMING: 43001000 CPU: 41753.4, 0.00964356/step Wall: 41753.4, 0.00964356/step, 18.7487 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43001000 1879.3525 10479.1179 6860.0116 84.7710 -81390.2431 503.9107 0.0000 0.0000 24632.3615 -36950.7179 313.0313 -61583.0793 -36762.5715 310.4857 11.4177 40.9776 350319.0571 -6.6341 -5.8397 PRESSURE: 43001500 63.7414 -295.875 102.982 -295.875 290.068 82.9506 102.982 82.9506 178.05 GPRESSURE: 43001500 149.062 -318.022 -28.4553 -70.7256 214.678 106.624 106.992 38.453 188.017 PRESSAVG: 43001500 15.1657 7.08318 -55.9629 7.08318 40.823 8.74176 -55.9629 8.74176 -24.3074 GPRESSAVG: 43001500 15.7887 5.40201 -56.2674 7.77977 38.5477 8.69471 -55.9734 7.01648 -23.7843 TIMING: 43001500 CPU: 41758.3, 0.00971732/step Wall: 41758.3, 0.00971732/step, 18.8907 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43001500 1868.0083 10315.6068 6898.7745 92.9158 -81307.7628 536.2786 0.0000 0.0000 24349.8324 -37246.3465 309.4408 -61596.1789 -37063.3102 310.5266 177.2866 183.9189 349096.5892 10.5604 10.1841 PRESSURE: 43002000 -105.854 13.9526 -32.6621 13.9526 547.882 -251.232 -32.6621 -251.232 -28.7342 GPRESSURE: 43002000 -30.0163 -46.139 -116.951 -49.8254 522.309 -264.788 -67.5953 -90.1749 18.7118 PRESSAVG: 43002000 6.58861 56.1911 -21.6731 56.1911 15.2345 4.64777 -21.6731 4.64777 -15.7392 GPRESSAVG: 43002000 6.25227 55.9268 -22.2241 54.7529 14.7563 5.18412 -19.8399 5.33082 -16.9441 TIMING: 43002000 CPU: 41763, 0.00956103/step Wall: 41763, 0.00956103/step, 18.5856 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43002000 1919.2811 10367.9467 6922.7025 93.9312 -81703.6832 965.4629 0.0000 0.0000 24343.0572 -37091.3017 309.3547 -61434.3589 -36923.4339 309.8558 137.7645 170.3349 349338.4214 2.0280 1.3548 PRESSURE: 43002500 182.799 -35.6534 65.1564 -35.6534 -799.461 -209.192 65.1564 -209.192 119.212 GPRESSURE: 43002500 176.838 -145.655 -89.306 -120.903 -774.446 -107.496 -139.344 -176.752 101.851 PRESSAVG: 43002500 -29.0007 37.4055 -56.7686 37.4055 70.267 -30.3569 -56.7686 -30.3569 35.485 GPRESSAVG: 43002500 -31.639 35.706 -55.637 36.8192 70.6137 -29.1039 -55.7261 -29.6555 34.6548 TIMING: 43002500 CPU: 41767.8, 0.00957777/step Wall: 41767.8, 0.00957777/step, 18.6168 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43002500 1863.1566 10334.9532 6935.0864 90.6802 -81364.4796 557.2115 0.0000 0.0000 24379.8429 -37203.5486 309.8222 -61583.3916 -37027.6627 309.8075 -165.8166 -165.2524 349616.1370 25.5838 24.5432 LDB: ============= START OF LOAD BALANCING ============== 41770 LDB: ============== END OF LOAD BALANCING =============== 41770 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41770 LDB: ============= START OF LOAD BALANCING ============== 41770.4 LDB: Largest compute 2466 load 0.042230 is 12.7% of average load 0.331592 LDB: Average compute 0.012472 is 3.8% of average load 0.331592 LDB: TIME 41770.4 LOAD: AVG 0.331592 MAX 0.362406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41770.4 LOAD: AVG 0.331592 MAX 0.362406 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41770.4 LOAD: AVG 0.331592 MAX 0.351155 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41770.4 LDB: =============== DONE WITH MIGRATION ================ 41770.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43003000 16.0964 57.458 -47.0333 57.458 -471.319 -197.231 -47.0333 -197.231 -36.561 GPRESSURE: 43003000 180.049 191.753 -31.8087 -28.6441 -565.245 -180.411 7.95112 -246.746 -32.1341 PRESSAVG: 43003000 -26.8791 12.0235 -24.0543 12.0235 40.5821 -24.1401 -24.0543 -24.1401 9.32308 GPRESSAVG: 43003000 -25.8584 14.6289 -25.2642 10.1776 41.7071 -24.9982 -24.421 -23.8864 9.68207 TIMING: 43003000 CPU: 41772.7, 0.00974295/step Wall: 41772.7, 0.00974295/step, 18.9365 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43003000 1941.3301 10330.9117 6933.7349 94.8576 -81527.4190 596.6706 0.0000 0.0000 24256.9585 -37372.9557 308.2606 -61629.9141 -37192.4665 309.2834 -163.9279 -139.1101 350362.2688 7.6754 8.5103 PRESSURE: 43003500 309.834 346.034 125.517 346.034 295.108 -110.136 125.517 -110.136 -166.265 GPRESSURE: 43003500 256.322 247.054 145.804 128.017 282.612 22.7856 1.50016 -69.5636 -79.3849 PRESSAVG: 43003500 23.9413 5.50752 -29.9204 5.50752 -6.61663 31.0605 -29.9204 31.0605 9.13619 GPRESSAVG: 43003500 21.6303 4.30081 -31.0467 5.77487 -5.45241 30.3339 -29.1284 31.6937 8.24983 TIMING: 43003500 CPU: 41777.6, 0.00988651/step Wall: 41777.6, 0.00988651/step, 19.2142 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43003500 1911.2079 10315.4690 6893.9703 95.2314 -81524.8054 622.1159 0.0000 0.0000 24219.2506 -37467.5603 307.7814 -61686.8108 -37296.0604 308.4817 146.2255 153.1830 349382.3694 8.8203 8.1426 PRESSURE: 43004000 518.5 -67.6296 220.816 -67.6296 44.539 -100.529 220.816 -100.529 340.463 GPRESSURE: 43004000 546.729 -74.2785 186.542 -185.626 67.0723 29.9043 226.489 -229.599 336.968 PRESSAVG: 43004000 -27.274 8.14611 -58.5459 8.14611 23.5752 83.5864 -58.5459 83.5864 -19.989 GPRESSAVG: 43004000 -29.2862 9.65844 -56.877 8.48958 24.8511 84.4179 -59.3243 81.7055 -20.1716 TIMING: 43004000 CPU: 41782.6, 0.00983142/step Wall: 41782.6, 0.00983142/step, 19.1057 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43004000 1888.3596 10186.4999 6878.9854 87.9049 -81339.5216 627.5110 0.0000 0.0000 24394.5995 -37275.6612 310.0097 -61670.2607 -37095.5263 309.2438 301.1673 316.9233 350134.5533 -7.8959 -8.2022 LDB: ============= START OF LOAD BALANCING ============== 41785.7 LDB: ============== END OF LOAD BALANCING =============== 41785.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41785.7 LDB: ============= START OF LOAD BALANCING ============== 41786.1 LDB: Largest compute 2463 load 0.040243 is 12.2% of average load 0.329743 LDB: Average compute 0.012400 is 3.8% of average load 0.329743 LDB: TIME 41786.1 LOAD: AVG 0.329743 MAX 0.358749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41786.1 LOAD: AVG 0.329743 MAX 0.358749 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41786.1 LOAD: AVG 0.329743 MAX 0.34919 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41786.1 LDB: =============== DONE WITH MIGRATION ================ 41786.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43004500 -164.201 68.9407 19.2958 68.9407 -104.52 -333.654 19.2958 -333.654 -182.653 GPRESSURE: 43004500 -68.1129 -30.8132 70.9325 105.333 -29.1176 -384.587 -31.4873 -287.14 -266.229 PRESSAVG: 43004500 11.6876 37.7089 34.4091 37.7089 14.6493 38.3003 34.4091 38.3003 -4.42559 GPRESSAVG: 43004500 11.9894 35.2606 35.3718 38.5993 14.9317 36.208 34.4481 40.4699 -3.12123 TIMING: 43004500 CPU: 41787.4, 0.00976974/step Wall: 41787.4, 0.00976974/step, 18.9845 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43004500 1978.7612 10290.9089 6855.4139 96.4543 -81237.2307 458.9637 0.0000 0.0000 24383.0596 -37173.6689 309.8631 -61556.7286 -37010.8079 308.9244 -150.4580 -121.1531 351216.6503 7.3038 7.9333 PRESSURE: 43005000 -332.667 -178.542 391.038 -178.542 -446.637 147.333 391.038 147.333 -291.818 GPRESSURE: 43005000 -361.463 -126.949 297.718 -217.729 -422.266 70.438 431.151 205.955 -216.72 PRESSAVG: 43005000 14.2687 16.0868 24.89 16.0868 -15.2797 -7.84859 24.89 -7.84859 0.844065 GPRESSAVG: 43005000 14.5967 18.2244 25.9988 16.3536 -13.7425 -6.03098 23.8728 -8.16263 1.33339 TIMING: 43005000 CPU: 41792.3, 0.00968559/step Wall: 41792.3, 0.0096856/step, 18.8197 hours remaining, 3938.921875 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: 43005000 1938.1783 10480.1550 6913.9412 88.4122 -81022.9590 281.5227 0.0000 0.0000 24490.1180 -36830.6317 311.2236 -61320.7496 -36656.2193 311.6449 -357.0403 -333.4827 351850.7600 -0.0556 0.7292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43005000 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: 43005500 197.484 481.835 211.964 481.835 334.191 132.593 211.964 132.593 284.4 GPRESSURE: 43005500 197.514 442.847 139.973 350.865 423.041 233.627 181.541 141.346 250.482 PRESSAVG: 43005500 -2.62153 -32.5649 50.4896 -32.5649 26.6326 67.6928 50.4896 67.6928 0.535833 GPRESSAVG: 43005500 -1.25482 -32.1655 50.3595 -32.01 28.6025 69.6617 49.8199 69.3555 1.7318 TIMING: 43005500 CPU: 41797.1, 0.00966964/step Wall: 41797.1, 0.00966964/step, 18.7873 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43005500 1897.2329 10469.8743 6910.2804 81.9209 -81467.3791 628.6002 0.0000 0.0000 24583.6752 -36895.7950 312.4125 -61479.4702 -36720.7031 311.1899 272.0249 290.3458 350283.8371 8.1823 9.6932 LDB: ============= START OF LOAD BALANCING ============== 41801.2 LDB: ============== END OF LOAD BALANCING =============== 41801.2 LDB: =============== DONE WITH MIGRATION ================ 41801.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41801.6 LDB: Largest compute 2514 load 0.042232 is 12.7% of average load 0.332445 LDB: Average compute 0.012510 is 3.8% of average load 0.332445 LDB: TIME 41801.6 LOAD: AVG 0.332445 MAX 0.353256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41801.6 LOAD: AVG 0.332445 MAX 0.353256 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41801.6 LOAD: AVG 0.332445 MAX 0.352216 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41801.6 LDB: =============== DONE WITH MIGRATION ================ 41801.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43006000 18.5816 136.391 452.434 136.391 -353.839 165.741 452.434 165.741 360.765 GPRESSURE: 43006000 46.6407 171.908 461.027 69.0253 -205.76 205.484 301.274 -42.1562 223.246 PRESSAVG: 43006000 -0.503657 -21.6707 -6.7793 -21.6707 2.78746 -1.97041 -6.7793 -1.97041 -7.37823 GPRESSAVG: 43006000 -1.82287 -19.7506 -3.94715 -22.3372 1.25188 -2.21967 -7.19566 -0.935913 -6.7368 TIMING: 43006000 CPU: 41802, 0.00972857/step Wall: 41802, 0.00972857/step, 18.9005 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43006000 1877.4765 10566.2542 6828.5820 91.3341 -81398.2765 480.4688 0.0000 0.0000 24216.7064 -37337.4544 307.7491 -61554.1608 -37163.6694 310.1995 8.5024 21.3756 348389.7370 -1.6981 -2.4359 PRESSURE: 43006500 672.97 410.704 -446.408 410.704 81.7185 133.452 -446.408 133.452 806.65 GPRESSURE: 43006500 636.561 322.986 -481.141 216.257 162.12 89.0868 -205.084 107.364 854.177 PRESSAVG: 43006500 -44.6167 -5.09977 14.4928 -5.09977 41.6003 50.0256 14.4928 50.0256 -52.063 GPRESSAVG: 43006500 -45.9424 -3.37319 14.1859 -7.23891 42.1106 49.5076 13.3833 47.9333 -50.7798 TIMING: 43006500 CPU: 41806.9, 0.00976094/step Wall: 41806.9, 0.00976094/step, 18.962 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43006500 1860.3046 10295.8190 6857.7227 92.1509 -81398.5902 584.2999 0.0000 0.0000 24368.6855 -37339.6075 309.6804 -61708.2930 -37158.3480 309.1833 520.4462 550.9526 349167.5718 -18.3598 -18.2039 PRESSURE: 43007000 -229.924 -323.117 -37.4541 -323.117 385.34 -204.338 -37.4541 -204.338 -194.317 GPRESSURE: 43007000 -161.545 -263.952 8.66544 -412.23 387.759 -307.183 -198.373 -218.3 -235.814 PRESSAVG: 43007000 72.3948 -3.13533 -28.5023 -3.13533 -86.4985 -16.8483 -28.5023 -16.8483 10.1396 GPRESSAVG: 43007000 71.3928 -4.32119 -28.1255 -1.96792 -86.8967 -16.9112 -28.8504 -20.045 10.9244 TIMING: 43007000 CPU: 41811.8, 0.00979896/step Wall: 41811.8, 0.00979896/step, 19.0345 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43007000 1921.5838 10499.9390 6837.7758 88.0686 -81520.9174 649.3491 0.0000 0.0000 24211.4265 -37312.7747 307.6820 -61524.2012 -37146.8594 308.5307 -12.9667 -3.2001 349593.0975 -1.3214 -1.5265 LDB: ============= START OF LOAD BALANCING ============== 41816.9 LDB: ============== END OF LOAD BALANCING =============== 41816.9 LDB: =============== DONE WITH MIGRATION ================ 41816.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41817.3 LDB: Largest compute 78 load 0.041694 is 12.6% of average load 0.330633 LDB: Average compute 0.012487 is 3.8% of average load 0.330633 LDB: TIME 41817.3 LOAD: AVG 0.330633 MAX 0.357778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41817.3 LOAD: AVG 0.330633 MAX 0.357778 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41817.3 LOAD: AVG 0.330633 MAX 0.349972 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41817.3 LDB: =============== DONE WITH MIGRATION ================ 41817.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43007500 -94.1464 -316.213 315.315 -316.213 -80.0744 -312.913 315.315 -312.913 383.169 GPRESSURE: 43007500 40.5204 -140.054 367.359 -205.437 -109.906 -248.291 233.893 -321.039 350.405 PRESSAVG: 43007500 -0.808325 -57.0094 8.62213 -57.0094 -21.5689 -7.594 8.62213 -7.594 0.427987 GPRESSAVG: 43007500 -1.18729 -59.1695 6.94625 -56.7554 -22.7966 -8.75678 9.8998 -6.41495 -0.438969 TIMING: 43007500 CPU: 41816.7, 0.00979524/step Wall: 41816.7, 0.00979524/step, 19.0259 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43007500 1961.1262 10345.7994 6869.4471 81.7443 -81475.5644 697.1055 0.0000 0.0000 24326.6220 -37193.7199 309.1459 -61520.3419 -37013.5725 309.5729 69.6492 93.6730 350142.3401 -7.3164 -8.1410 PRESSURE: 43008000 -553.113 404.521 90.5301 404.521 -377.447 -160.53 90.5301 -160.53 -167.433 GPRESSURE: 43008000 -389.383 238.913 66.7889 205.337 -493.249 -180.002 155.33 -119.302 -128.971 PRESSAVG: 43008000 -30.6761 -51.9518 -38.7471 -51.9518 51.4134 -39.396 -38.7471 -39.396 31.3289 GPRESSAVG: 43008000 -30.7789 -52.5273 -38.8264 -53.5251 52.5157 -38.0985 -38.8931 -40.5832 30.5339 TIMING: 43008000 CPU: 41821.6, 0.00984256/step Wall: 41821.6, 0.00984256/step, 19.1164 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43008000 1919.0071 10311.6631 6947.8876 95.3392 -81220.5338 465.6609 0.0000 0.0000 24547.3347 -36933.6411 311.9507 -61480.9758 -36757.2515 310.1297 -365.9975 -337.2014 350192.4952 17.3554 17.4235 PRESSURE: 43008500 87.1586 -15.2581 204.406 -15.2581 -477.245 157.834 204.406 157.834 197.196 GPRESSURE: 43008500 197.106 35.2084 109.279 -158.84 -499.871 107.842 223.605 -11.0079 214.305 PRESSAVG: 43008500 -33.8163 -6.53261 -35.7534 -6.53261 38.757 5.20907 -35.7534 5.20907 9.379 GPRESSAVG: 43008500 -34.1535 -5.01989 -35.8319 -6.77215 36.7484 4.70156 -35.4186 7.03153 10.6999 TIMING: 43008500 CPU: 41826.4, 0.0096954/step Wall: 41826.4, 0.0096954/step, 18.8293 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43008500 1963.8458 10489.1978 6928.2609 82.8101 -81193.4858 622.9543 0.0000 0.0000 24474.7387 -36631.6782 311.0282 -61106.4169 -36455.4295 311.4164 -64.2968 -29.4870 351363.2898 4.7732 4.4316 LDB: ============= START OF LOAD BALANCING ============== 41832.5 LDB: ============== END OF LOAD BALANCING =============== 41832.5 LDB: =============== DONE WITH MIGRATION ================ 41832.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41832.9 LDB: Largest compute 78 load 0.045120 is 13.7% of average load 0.329983 LDB: Average compute 0.012467 is 3.8% of average load 0.329983 LDB: TIME 41832.9 LOAD: AVG 0.329983 MAX 0.354962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41832.9 LOAD: AVG 0.329983 MAX 0.354962 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41832.9 LOAD: AVG 0.329983 MAX 0.348799 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41832.9 LDB: =============== DONE WITH MIGRATION ================ 41832.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43009000 302.02 -109.3 -58.8579 -109.3 -217.977 -247.34 -58.8579 -247.34 -65.3964 GPRESSURE: 43009000 141.029 -45.841 79.2731 -79.5714 -140.876 -438.766 -30.9876 -2.5636 44.1476 PRESSAVG: 43009000 -24.5665 -92.4441 -17.1173 -92.4441 -2.89838 7.30461 -17.1173 7.30461 7.12862 GPRESSAVG: 43009000 -25.5548 -92.214 -17.7426 -91.2649 -1.398 7.56265 -17.4335 7.83086 7.92873 TIMING: 43009000 CPU: 41831.3, 0.00978368/step Wall: 41831.3, 0.00978368/step, 18.9994 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43009000 1918.5998 10557.8412 6863.5533 87.4978 -81534.4202 737.2537 0.0000 0.0000 24424.3093 -36945.3650 310.3873 -61369.6744 -36773.0009 312.2423 6.2154 14.7667 350137.8101 -6.7787 -6.3413 PRESSURE: 43009500 -32.1154 152.863 -309.201 152.863 25.2923 31.3936 -309.201 31.3936 -20.5999 GPRESSURE: 43009500 -118.842 64.8251 -242.244 107.616 161.358 62.1854 -290.189 -27.521 -1.18509 PRESSAVG: 43009500 33.93 -42.2399 -36.0775 -42.2399 -29.5673 -27.5694 -36.0775 -27.5694 -20.3097 GPRESSAVG: 43009500 33.4854 -40.9987 -35.4372 -43.3376 -31.5429 -26.9267 -33.7337 -29.4287 -21.2097 TIMING: 43009500 CPU: 41836.1, 0.00961714/step Wall: 41836.1, 0.00961714/step, 18.6746 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43009500 1894.4619 10459.1481 6922.9534 92.6304 -81652.3225 778.9825 0.0000 0.0000 24489.5256 -37014.6207 311.2161 -61504.1463 -36835.8389 310.8736 -9.1410 13.7768 350985.6053 -5.3157 -6.4224 PRESSURE: 43010000 -46.5799 69.5014 -578.711 69.5014 -233.363 -112.377 -578.711 -112.377 87.0411 GPRESSURE: 43010000 72.3912 169.295 -546.125 15.6385 -200.677 -120.583 -364.569 -194.899 -24.0963 PRESSAVG: 43010000 35.8452 -1.9168 -39.2413 -1.9168 -88.1245 16.5122 -39.2413 16.5122 20.4603 GPRESSAVG: 43010000 36.8344 -4.22031 -37.3067 -1.65678 -88.247 13.9124 -42.6627 15.2988 20.287 TIMING: 43010000 CPU: 41841, 0.00966683/step Wall: 41841, 0.00966683/step, 18.7698 hours remaining, 3938.921875 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: 43010000 1891.2429 10517.2911 6878.2832 100.2026 -81315.7801 469.0702 0.0000 0.0000 24522.9281 -36936.7621 311.6406 -61459.6902 -36748.6288 311.3547 -64.3006 -50.7941 349405.6207 -10.6064 -10.3752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43010000 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: 43010500 221.366 -38.1215 -65.2217 -38.1215 538.62 -276.058 -65.2217 -276.058 172.595 GPRESSURE: 43010500 206.27 -206.168 -61.1634 -145.917 620.995 -416.052 169.031 -281.799 181.566 PRESSAVG: 43010500 51.5889 -7.34521 -50.6534 -7.34521 6.31721 23.3658 -50.6534 23.3658 28.4061 GPRESSAVG: 43010500 51.7071 -7.94563 -53.3297 -6.81624 6.06771 23.1228 -48.3284 21.5727 28.1333 TIMING: 43010500 CPU: 41845.8, 0.00971017/step Wall: 41845.8, 0.00971017/step, 18.8526 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43010500 1943.6872 10398.2744 6922.0333 86.1911 -81506.9724 763.8010 0.0000 0.0000 24385.6448 -37007.3406 309.8959 -61392.9854 -36824.1359 310.3588 310.8602 336.2768 350871.7022 28.7707 28.6360 LDB: ============= START OF LOAD BALANCING ============== 41848 LDB: ============== END OF LOAD BALANCING =============== 41848 LDB: =============== DONE WITH MIGRATION ================ 41848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41848.4 LDB: Largest compute 107 load 0.045217 is 13.7% of average load 0.329945 LDB: Average compute 0.012435 is 3.8% of average load 0.329945 LDB: TIME 41848.4 LOAD: AVG 0.329945 MAX 0.355251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41848.4 LOAD: AVG 0.329945 MAX 0.355251 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41848.4 LOAD: AVG 0.329945 MAX 0.349111 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41848.4 LDB: =============== DONE WITH MIGRATION ================ 41848.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43011000 -253.654 84.3383 -46.1427 84.3383 -273.273 -30.387 -46.1427 -30.387 -453.994 GPRESSURE: 43011000 -180.209 102.957 102.019 157.277 -289.201 96.8627 -125.635 -19.8146 -531.352 PRESSAVG: 43011000 16.6851 50.6367 -38.4185 50.6367 -28.8741 -26.7292 -38.4185 -26.7292 -8.97754 GPRESSAVG: 43011000 16.7372 51.705 -38.5399 48.824 -26.56 -27.062 -39.3316 -28.5083 -9.087 TIMING: 43011000 CPU: 41850.7, 0.00965169/step Wall: 41850.7, 0.00965169/step, 18.7377 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43011000 1937.7968 10477.6499 6945.7039 92.8563 -81314.7924 563.1990 0.0000 0.0000 24279.3140 -37018.2726 308.5447 -61297.5866 -36849.9272 311.2763 -326.9739 -333.5876 349353.7803 -7.0555 -6.3033 PRESSURE: 43011500 -84.6315 40.9633 -100.805 40.9633 -391.522 78.5671 -100.805 78.5671 -89.0988 GPRESSURE: 43011500 -85.8103 191.693 -197.971 26.6538 -358.665 217.904 85.0486 178.907 -53.6871 PRESSAVG: 43011500 80.5931 -5.65837 21.9538 -5.65837 -4.47516 -30.3906 21.9538 -30.3906 4.54848 GPRESSAVG: 43011500 80.7219 -5.15661 20.1647 -5.57481 -2.63807 -31.6315 22.0741 -30.344 4.03848 TIMING: 43011500 CPU: 41855.5, 0.00966688/step Wall: 41855.5, 0.00966688/step, 18.7658 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43011500 1911.3034 10545.5069 6922.2304 92.3411 -81515.0020 625.7611 0.0000 0.0000 24385.3098 -37032.5493 309.8917 -61417.8591 -36852.8558 310.3974 -188.4173 -166.0540 350812.4793 26.8888 27.3741 PRESSURE: 43012000 417.971 114.889 -268.77 114.889 16.329 380.545 -268.77 380.545 -6.1615 GPRESSURE: 43012000 510.233 40.7347 -338.609 -53.5677 -10.4659 366.472 -287.205 312.606 -16.1951 PRESSAVG: 43012000 32.4479 46.5166 -7.36823 46.5166 -27.7008 41.0881 -7.36823 41.0881 24.0356 GPRESSAVG: 43012000 33.6891 47.6059 -5.1401 45.5633 -28.7218 41.3549 -7.47015 44.1986 24.3084 TIMING: 43012000 CPU: 41860.3, 0.0096421/step Wall: 41860.3, 0.00964209/step, 18.7164 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43012000 1926.3473 10498.7047 6909.9841 88.5467 -81642.3935 732.6295 0.0000 0.0000 24585.4450 -36900.7361 312.4350 -61486.1812 -36725.7780 310.8879 142.7128 161.1907 350818.1185 9.5942 9.7586 LDB: ============= START OF LOAD BALANCING ============== 41863.5 LDB: ============== END OF LOAD BALANCING =============== 41863.5 LDB: =============== DONE WITH MIGRATION ================ 41863.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41863.8 LDB: Largest compute 2514 load 0.044010 is 13.4% of average load 0.329603 LDB: Average compute 0.012473 is 3.8% of average load 0.329603 LDB: TIME 41863.8 LOAD: AVG 0.329603 MAX 0.350442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41863.8 LOAD: AVG 0.329603 MAX 0.350442 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41863.8 LOAD: AVG 0.329603 MAX 0.349056 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41863.8 LDB: =============== DONE WITH MIGRATION ================ 41863.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43012500 -180.244 -101.145 266.418 -101.145 -97.8629 442.276 266.418 442.276 17.8166 GPRESSURE: 43012500 -109.277 -62.7076 206.955 129.018 -112.056 394.801 199.214 325.05 2.41991 PRESSAVG: 43012500 58.1125 17.1047 20.7145 17.1047 -11.7048 6.34062 20.7145 6.34062 8.9892 GPRESSAVG: 43012500 59.5247 18.0406 18.9868 15.8495 -11.523 5.78694 21.6768 3.63621 9.74871 TIMING: 43012500 CPU: 41865.1, 0.00965031/step Wall: 41865.1, 0.00965031/step, 18.731 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43012500 1911.3447 10371.3933 6921.4464 87.1603 -81025.6841 302.6145 0.0000 0.0000 24287.5236 -37144.2014 308.6490 -61431.7250 -36957.1949 311.0560 -86.7635 -72.9713 349154.6406 18.4656 19.2502 PRESSURE: 43013000 -552.893 -268.242 -362.737 -268.242 -220.108 -297.898 -362.737 -297.898 -204.131 GPRESSURE: 43013000 -709.396 -209.286 -362.081 -124.694 -78.3441 -192.923 -243.294 -217.873 -202.801 PRESSAVG: 43013000 -27.7584 5.49758 -0.122149 5.49758 11.7834 -55.9364 -0.122149 -55.9364 -3.89192 GPRESSAVG: 43013000 -25.7778 6.41327 1.98664 7.20765 10.1783 -55.6576 -0.0967612 -53.5193 -3.17536 TIMING: 43013000 CPU: 41870, 0.0096702/step Wall: 41870, 0.0096702/step, 18.7683 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43013000 1926.9827 10428.7856 6923.1855 79.2005 -81505.2841 636.4795 0.0000 0.0000 24348.5599 -37162.0905 309.4247 -61510.6504 -36978.4368 310.7761 -325.7109 -330.1805 350894.7408 -6.6223 -6.2583 PRESSURE: 43013500 -170.22 -52.4507 -278.272 -52.4507 -85.4807 227.346 -278.272 227.346 -384.375 GPRESSURE: 43013500 -172.362 -84.7145 -364.017 59.2001 -120.095 131.279 -499.154 226.654 -306.017 PRESSAVG: 43013500 17.7669 -4.84439 -53.8599 -4.84439 84.7786 -5.20702 -53.8599 -5.20702 -3.87298 GPRESSAVG: 43013500 16.7496 -6.49106 -54.8815 -3.19221 85.0551 -4.6775 -54.1909 -2.99106 -4.74316 TIMING: 43013500 CPU: 41874.8, 0.00962382/step Wall: 41874.8, 0.00962382/step, 18.6769 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43013500 1947.2893 10426.9746 6919.0835 86.6676 -81369.7308 574.7176 0.0000 0.0000 24174.4184 -37240.5799 307.2117 -61414.9983 -37062.9818 309.5859 -213.3588 -199.4913 350659.3916 32.8908 32.3538 LDB: ============= START OF LOAD BALANCING ============== 41878.9 LDB: ============== END OF LOAD BALANCING =============== 41878.9 LDB: =============== DONE WITH MIGRATION ================ 41878.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41879.3 LDB: Largest compute 107 load 0.043821 is 13.3% of average load 0.328408 LDB: Average compute 0.012432 is 3.8% of average load 0.328408 LDB: TIME 41879.3 LOAD: AVG 0.328408 MAX 0.35486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41879.3 LOAD: AVG 0.328408 MAX 0.35486 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41879.3 LOAD: AVG 0.328408 MAX 0.347355 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41879.3 LDB: =============== DONE WITH MIGRATION ================ 41879.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43014000 19.2674 152.139 -98.189 152.139 277.603 -211.575 -98.189 -211.575 240.624 GPRESSURE: 43014000 62.4307 503.501 -63.9622 105.184 185.834 -104.394 -190.355 -333.359 388.609 PRESSAVG: 43014000 -71.1103 -53.0187 -42.4778 -53.0187 22.6395 -20.4335 -42.4778 -20.4335 27.8657 GPRESSAVG: 43014000 -72.2687 -50.9368 -41.511 -53.7183 21.2812 -20.6876 -44.0299 -20.9761 26.4803 TIMING: 43014000 CPU: 41879.6, 0.00966051/step Wall: 41879.6, 0.00966051/step, 18.7467 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43014000 1887.3446 10412.2068 6922.3945 85.2222 -81545.5163 751.0250 0.0000 0.0000 24499.6923 -36987.6310 311.3453 -61487.3233 -36805.5125 310.0054 179.1649 212.2912 350221.6516 -6.8683 -8.1691 PRESSURE: 43014500 -352.332 -384.548 9.63541 -384.548 -294.633 1.98578 9.63541 1.98578 -175.169 GPRESSURE: 43014500 -407.58 -298.248 104.105 -350.797 -245.573 46.7282 -64.6345 13.5838 -174.188 PRESSAVG: 43014500 -41.297 51.5252 -29.3619 51.5252 2.0691 -25.3236 -29.3619 -25.3236 -6.33704 GPRESSAVG: 43014500 -39.5796 51.2541 -31.0108 51.1639 1.90763 -25.8907 -26.3456 -26.7937 -6.66816 TIMING: 43014500 CPU: 41884.4, 0.00964626/step Wall: 41884.4, 0.00964626/step, 18.7178 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43014500 1924.0274 10510.9869 6917.2268 92.5829 -81646.0856 731.2373 0.0000 0.0000 24374.2808 -37095.7434 309.7515 -61470.0242 -36924.7724 309.8031 -274.0443 -275.7805 350336.6064 -15.1883 -14.7801 PRESSURE: 43015000 598.808 -433.61 -428.399 -433.61 -221.254 -68.7212 -428.399 -68.7212 -67.638 GPRESSURE: 43015000 421.652 -291.153 -457.236 -292.282 -83.9507 -2.28563 -367.049 -65.1826 15.1113 PRESSAVG: 43015000 -73.5018 -4.87404 -34.0293 -4.87404 37.9078 -27.5913 -34.0293 -27.5913 -7.9711 GPRESSAVG: 43015000 -71.6556 -7.37293 -32.3939 -4.01589 37.7167 -26.861 -34.4857 -27.8373 -8.21206 TIMING: 43015000 CPU: 41889.3, 0.00968648/step Wall: 41889.3, 0.00968648/step, 18.7945 hours remaining, 3938.921875 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: 43015000 1947.3089 10457.9494 6879.9951 102.0792 -81700.9078 816.1560 0.0000 0.0000 24275.7135 -37221.7057 308.4989 -61497.4192 -37054.9505 310.2994 103.3055 117.6043 349866.1972 -14.5217 -14.0503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43015000 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 LDB: ============= START OF LOAD BALANCING ============== 41894.4 LDB: ============== END OF LOAD BALANCING =============== 41894.4 LDB: =============== DONE WITH MIGRATION ================ 41894.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41894.8 LDB: Largest compute 2514 load 0.042080 is 12.7% of average load 0.330414 LDB: Average compute 0.012454 is 3.8% of average load 0.330414 LDB: TIME 41894.8 LOAD: AVG 0.330414 MAX 0.353317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41894.8 LOAD: AVG 0.330414 MAX 0.353317 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41894.8 LOAD: AVG 0.330414 MAX 0.349975 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41894.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41894.8 PRESSURE: 43015500 -348.347 395.889 321.898 395.889 -489.692 94.5458 321.898 94.5458 330.308 GPRESSURE: 43015500 -335.56 340.07 429.645 357.304 -392.729 3.07162 206.4 10.5939 295.292 PRESSAVG: 43015500 -66.271 -11.9104 -2.545 -11.9104 32.1286 4.04707 -2.545 4.04707 -5.83307 GPRESSAVG: 43015500 -66.6092 -14.4132 -4.12898 -9.43443 32.8615 4.02658 -0.291748 4.82449 -5.84242 TIMING: 43015500 CPU: 41894.2, 0.00975014/step Wall: 41894.2, 0.00975014/step, 18.9166 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43015500 1890.0622 10495.1891 6916.3643 88.6560 -81531.8176 725.0312 0.0000 0.0000 24355.7090 -37060.8057 309.5155 -61416.5148 -36886.8297 310.4403 -169.2435 -144.3324 351200.9786 -13.3252 -13.1967 PRESSURE: 43016000 -70.8303 -195.296 -220.09 -195.296 380.553 -225.74 -220.09 -225.74 -841.896 GPRESSURE: 43016000 47.509 -315.535 -143.109 -143.704 226.684 -254.256 -211.602 -123.426 -742.266 PRESSAVG: 43016000 57.0519 -56.0862 5.306 -56.0862 30.1394 14.6483 5.306 14.6483 26.021 GPRESSAVG: 43016000 59.3324 -55.5985 6.20367 -55.3943 29.5409 14.0498 3.94623 15.1219 25.94 TIMING: 43016000 CPU: 41899, 0.00967832/step Wall: 41899, 0.00967832/step, 18.7759 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43016000 1882.3591 10544.8845 6950.0595 97.8669 -81256.8272 589.8269 0.0000 0.0000 24364.4468 -36827.3835 309.6266 -61191.8303 -36652.2706 310.1075 -177.3913 -156.0244 351364.7157 37.7374 38.2711 PRESSURE: 43016500 -94.7551 109.382 -266.389 109.382 -55.5511 -65.7747 -266.389 -65.7747 -610.502 GPRESSURE: 43016500 -34.1655 195.988 -188.798 88.1083 -163.724 -106.895 -410.492 -140.22 -524.693 PRESSAVG: 43016500 42.0734 -16.363 -75.5572 -16.363 -44.7272 -43.4085 -75.5572 -43.4085 4.64438 GPRESSAVG: 43016500 42.1573 -16.3032 -76.3431 -17.8787 -42.7338 -41.3984 -77.5339 -42.7537 4.09853 TIMING: 43016500 CPU: 41903.8, 0.00967384/step Wall: 41903.8, 0.00967384/step, 18.7659 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43016500 1886.8959 10392.2601 6965.2903 99.4188 -81242.8518 511.1676 0.0000 0.0000 24636.3747 -36751.4444 313.0823 -61387.8191 -36570.1883 311.4732 -253.6028 -240.8607 350259.5306 0.6635 1.1740 LDB: ============= START OF LOAD BALANCING ============== 41909.9 LDB: ============== END OF LOAD BALANCING =============== 41909.9 LDB: =============== DONE WITH MIGRATION ================ 41909.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41910.3 LDB: Largest compute 107 load 0.044571 is 13.5% of average load 0.330065 LDB: Average compute 0.012466 is 3.8% of average load 0.330065 LDB: TIME 41910.3 LOAD: AVG 0.330065 MAX 0.356288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41910.3 LOAD: AVG 0.330065 MAX 0.356288 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41910.3 LOAD: AVG 0.330065 MAX 0.3493 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41910.3 LDB: =============== DONE WITH MIGRATION ================ 41910.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43017000 -500.184 48.383 26.352 48.383 460.38 -106.058 26.352 -106.058 -582.703 GPRESSURE: 43017000 -288.852 3.79762 -0.507973 100.029 305.208 -62.8378 59.807 -67.9975 -622.22 PRESSAVG: 43017000 -8.40282 -24.9771 -24.6962 -24.9771 10.4404 10.0078 -24.6962 10.0078 17.2992 GPRESSAVG: 43017000 -8.66731 -25.1954 -25.7212 -26.2172 9.00659 7.69864 -24.5724 9.86223 17.3915 TIMING: 43017000 CPU: 41908.7, 0.00973419/step Wall: 41908.7, 0.00973419/step, 18.8816 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43017000 1927.0010 10444.6822 6910.0811 88.2935 -81507.0385 753.0687 0.0000 0.0000 24566.5972 -36817.3149 312.1955 -61383.9121 -36628.8525 311.8882 -207.5022 -201.9545 349973.1651 6.4456 5.9103 PRESSURE: 43017500 98.7605 87.65 55.7998 87.65 -483.916 494.57 55.7998 494.57 338.715 GPRESSURE: 43017500 36.2911 15.9128 -53.1058 34.3288 -275.948 432.292 -15.7519 459.429 304.344 PRESSAVG: 43017500 14.8169 -32.7045 -29.1751 -32.7045 2.70416 23.8696 -29.1751 23.8696 -10.1276 GPRESSAVG: 43017500 13.5169 -33.5585 -29.5175 -32.5615 2.74676 23.7503 -29.6093 24.4865 -9.74025 TIMING: 43017500 CPU: 41913.5, 0.00966979/step Wall: 41913.5, 0.00966979/step, 18.7554 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43017500 1911.6746 10396.8287 6869.9341 95.0327 -81194.7803 537.1589 0.0000 0.0000 24502.8583 -36881.2930 311.3855 -61384.1513 -36696.5500 311.6134 -15.4801 21.5623 349847.9094 2.4645 2.1745 PRESSURE: 43018000 756.807 241.427 191.294 241.427 35.7642 372.994 191.294 372.994 -127.014 GPRESSURE: 43018000 664.245 146.746 -75.1061 284.537 22.7587 385.115 184.228 169.027 27.0541 PRESSAVG: 43018000 27.6699 5.21415 23.511 5.21415 -39.9052 -6.24057 23.511 -6.24057 20.1399 GPRESSAVG: 43018000 26.8984 5.60477 23.8007 7.20803 -38.9008 -7.04241 25.2766 -5.22673 18.9449 TIMING: 43018000 CPU: 41918.3, 0.00960882/step Wall: 41918.3, 0.00960882/step, 18.6358 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43018000 1915.0559 10527.8512 6889.4202 82.4722 -81382.4083 558.8156 0.0000 0.0000 24300.1134 -37108.6798 308.8090 -61408.7932 -36934.8729 310.6388 221.8525 238.0192 349019.7089 2.6349 2.3141 PRESSURE: 43018500 -348.326 -9.27079 -305.383 -9.27079 -800.857 125.669 -305.383 125.669 -358.227 GPRESSURE: 43018500 -210.388 -204.253 -17.1219 -41.0262 -976.471 152.901 -351.691 373.166 -296.682 PRESSAVG: 43018500 34.0085 -33.0147 59.3434 -33.0147 -62.6422 -9.89884 59.3434 -9.89884 3.59655 GPRESSAVG: 43018500 36.1249 -32.6827 59.7975 -32.4947 -64.771 -7.71421 59.5837 -13.6711 4.22184 TIMING: 43018500 CPU: 41923.2, 0.00963665/step Wall: 41923.2, 0.00963665/step, 18.6884 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43018500 1889.4054 10512.5522 6894.7521 82.9314 -81469.2253 478.0015 0.0000 0.0000 24386.4943 -37225.0883 309.9067 -61611.5826 -37044.4205 310.3063 -502.4698 -494.5137 349718.4660 -8.3457 -8.1414 LDB: ============= START OF LOAD BALANCING ============== 41925.3 LDB: ============== END OF LOAD BALANCING =============== 41925.3 LDB: =============== DONE WITH MIGRATION ================ 41925.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41925.7 LDB: Largest compute 107 load 0.045829 is 13.9% of average load 0.330842 LDB: Average compute 0.012500 is 3.8% of average load 0.330842 LDB: TIME 41925.7 LOAD: AVG 0.330842 MAX 0.362799 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3938.92 MB LDB: TIME 41925.7 LOAD: AVG 0.330842 MAX 0.362799 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: TIME 41925.7 LOAD: AVG 0.330842 MAX 0.349891 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3938.92 MB LDB: ============== END OF LOAD BALANCING =============== 41925.7 LDB: =============== DONE WITH MIGRATION ================ 41925.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43019000 -93.327 29.6332 -168.477 29.6332 -571.382 175.678 -168.477 175.678 -886.84 GPRESSURE: 43019000 -159.777 -76.7012 -12.7691 125.006 -509.583 389.36 -143.055 63.6897 -848.523 PRESSAVG: 43019000 5.69363 -18.0816 -43.3977 -18.0816 80.707 24.277 -43.3977 24.277 -22.5296 GPRESSAVG: 43019000 5.52784 -19.0632 -42.682 -16.8642 78.7748 24.6775 -43.2882 23.9385 -21.7754 TIMING: 43019000 CPU: 41928, 0.00965946/step Wall: 41928, 0.00965946/step, 18.7313 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43019000 1991.2736 10466.3263 6912.5148 90.6413 -81635.6497 594.7626 0.0000 0.0000 24147.3836 -37432.7475 306.8681 -61580.1311 -37255.8380 309.7663 -517.1830 -505.9609 348346.2049 21.2903 20.8424 PRESSURE: 43019500 169.915 -40.8094 -326.295 -40.8094 84.7025 3.20159 -326.295 3.20159 86.8498 GPRESSURE: 43019500 125.855 36.9638 -160.402 -159.178 163.618 13.4401 -218.683 101.921 99.7297 PRESSAVG: 43019500 13.0915 -14.1487 -57.5696 -14.1487 -2.74287 102.662 -57.5696 102.662 16.2704 GPRESSAVG: 43019500 13.1774 -17.5634 -57.2407 -14.1873 -2.74661 102.555 -57.7359 103.217 17.7875 TIMING: 43019500 CPU: 41932.8, 0.00964592/step Wall: 41932.8, 0.00964592/step, 18.7037 hours remaining, 3938.921875 MB of memory in use. ENERGY: 43019500 1923.9721 10342.3467 6841.3092 90.2103 -81629.7910 477.6830 0.0000 0.0000 24431.0124 -37523.2572 310.4725 -61954.2696 -37342.2668 307.8447 113.8225 129.7342 348006.2293 8.8730 9.4061 PRESSURE: 43020000 323.326 -68.8908 102.823 -68.8908 66.0564 -58.5328 102.823 -58.5328 100.813 GPRESSURE: 43020000 321.298 121.001 95.9126 12.2216 134.888 -61.5692 66.2156 -113.117 101.985 PRESSAVG: 43020000 21.5858 3.50278 -40.5111 3.50278 -8.44032 -8.69979 -40.5111 -8.69979 -16.6881 GPRESSAVG: 43020000 23.3973 3.55802 -39.1554 3.75399 -8.87326 -7.30309 -38.6661 -8.31127 -17.8004 TIMING: 43020000 CPU: 41937.6, 0.00958487/step Wall: 41937.6, 0.00958487/step, 18.584 hours remaining, 3939.058594 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: 43020000 1932.6786 10314.9663 6915.4536 87.9418 -81549.9293 726.9627 0.0000 0.0000 24282.8776 -37289.0488 308.5900 -61571.9264 -37105.8854 308.3568 163.3985 186.0572 348989.5067 -1.1809 -1.0921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43020000 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 LDB: ============= START OF LOAD BALANCING ============== 41940.8 LDB: ============== END OF LOAD BALANCING =============== 41940.8 LDB: =============== DONE WITH MIGRATION ================ 41940.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41941.1 LDB: Largest compute 100 load 0.041816 is 12.6% of average load 0.332064 LDB: Average compute 0.012512 is 3.8% of average load 0.332064 LDB: TIME 41941.1 LOAD: AVG 0.332064 MAX 0.362289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 41941.1 LOAD: AVG 0.332064 MAX 0.362289 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 41941.1 LOAD: AVG 0.332064 MAX 0.351648 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 41941.1 LDB: =============== DONE WITH MIGRATION ================ 41941.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43020500 -65.1085 154.556 -136.41 154.556 418.605 -36.746 -136.41 -36.746 -48.3089 GPRESSURE: 43020500 -13.806 68.2972 -152.007 -36.7091 344.163 -106.689 46.8767 -69.3072 15.2741 PRESSAVG: 43020500 -9.93417 36.0046 -31.8655 36.0046 54.6875 -70.4775 -31.8655 -70.4775 -9.22034 GPRESSAVG: 43020500 -9.96558 35.2032 -32.4223 34.8219 51.994 -72.8245 -29.6424 -68.4742 -10.3407 TIMING: 43020500 CPU: 41942.4, 0.00967502/step Wall: 41942.4, 0.00967502/step, 18.7574 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43020500 1892.3897 10438.2758 6904.9709 73.5984 -81346.2218 626.2058 0.0000 0.0000 24321.3851 -37089.3960 309.0793 -61410.7812 -36915.9869 309.6485 101.7291 115.2105 350304.3933 11.8443 10.5626 PRESSURE: 43021000 -103.892 23.4547 270.031 23.4547 69.0207 126.593 270.031 126.593 126.766 GPRESSURE: 43021000 31.3701 172.065 216.925 78.7865 45.6071 271.527 299.982 -105.688 102.061 PRESSAVG: 43021000 50.4915 27.6337 -6.61338 27.6337 -50.0619 6.26807 -6.61338 6.26807 1.71112 GPRESSAVG: 43021000 48.8152 25.6995 -3.37098 27.2596 -48.4692 8.752 -10.2414 6.6647 1.16223 TIMING: 43021000 CPU: 41947.2, 0.00961401/step Wall: 41947.2, 0.00961401/step, 18.6378 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43021000 1874.8143 10500.4491 6888.3310 83.1889 -81175.8148 649.0423 0.0000 0.0000 24361.1108 -36818.8783 309.5842 -61179.9891 -36634.0422 311.0592 30.6317 59.6793 350491.6440 0.7136 0.5027 PRESSURE: 43021500 -8.22951 -0.832904 -177.913 -0.832904 -226.319 18.154 -177.913 18.154 -517.833 GPRESSURE: 43021500 -36.8195 87.8244 -123.197 -54.6733 -209.767 113.826 -232.692 -76.3239 -466.657 PRESSAVG: 43021500 80.9514 46.4111 8.54168 46.4111 -107.815 33.4187 8.54168 33.4187 -14.8392 GPRESSAVG: 43021500 80.8814 46.8107 7.62041 44.1282 -106.951 31.3381 9.50166 34.3833 -13.004 TIMING: 43021500 CPU: 41952.1, 0.00962578/step Wall: 41952.1, 0.00962578/step, 18.6593 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43021500 1920.5257 10322.9756 6912.9280 87.1491 -81284.3532 499.0822 0.0000 0.0000 24524.1036 -37017.5890 311.6555 -61541.6926 -36837.2273 310.1094 -250.7938 -237.7477 349632.8828 -13.9010 -13.0247 LDB: ============= START OF LOAD BALANCING ============== 41956.2 LDB: ============== END OF LOAD BALANCING =============== 41956.2 LDB: =============== DONE WITH MIGRATION ================ 41956.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41956.5 LDB: Largest compute 2557 load 0.040329 is 12.2% of average load 0.329331 LDB: Average compute 0.012484 is 3.8% of average load 0.329331 LDB: TIME 41956.5 LOAD: AVG 0.329331 MAX 0.356548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 41956.5 LOAD: AVG 0.329331 MAX 0.356548 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 41956.5 LOAD: AVG 0.329331 MAX 0.348905 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 41956.6 LDB: =============== DONE WITH MIGRATION ================ 41956.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43022000 13.857 -151.52 -16.2042 -151.52 -313.029 242.731 -16.2042 242.731 -204.834 GPRESSURE: 43022000 -22.1238 -146.604 96.1751 -51.5899 -246.158 199.206 -150.18 244.813 -191.612 PRESSAVG: 43022000 20.3153 -6.49912 -35.5347 -6.49912 -20.4689 32.3086 -35.5347 32.3086 -21.035 GPRESSAVG: 43022000 20.3447 -6.17404 -34.4949 -4.25337 -20.7136 34.673 -37.607 31.5927 -21.1522 TIMING: 43022000 CPU: 41956.9, 0.00963284/step Wall: 41956.9, 0.00963284/step, 18.6717 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43022000 1893.8366 10463.7250 6873.5753 90.0562 -81531.6001 713.6119 0.0000 0.0000 24205.5576 -37291.2376 307.6074 -61496.7952 -37111.4829 308.9933 -168.0020 -153.2980 349582.4221 -7.0629 -7.1737 PRESSURE: 43022500 -202.12 71.9467 117.515 71.9467 -986.009 193.779 117.515 193.779 -992.178 GPRESSURE: 43022500 -299.825 -44.8155 149.762 -139.938 -691.523 234.382 177.886 225.368 -1119.34 PRESSAVG: 43022500 44.1632 -30.617 -9.24398 -30.617 20.5699 9.85341 -9.24398 9.85341 11.3187 GPRESSAVG: 43022500 41.9116 -31.6871 -7.3393 -30.601 22.199 10.4942 -10.1 9.1752 10.1639 TIMING: 43022500 CPU: 41961.7, 0.009602/step Wall: 41961.7, 0.009602/step, 18.6105 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43022500 1941.1323 10504.2969 6916.0641 76.2247 -81314.6872 321.7181 0.0000 0.0000 24364.5473 -37190.7038 309.6278 -61555.2511 -37006.5809 309.5353 -726.7692 -703.5632 349844.2294 25.3506 24.7581 PRESSURE: 43023000 -146.253 183.291 -54.9956 183.291 90.6551 -195.953 -54.9956 -195.953 139.675 GPRESSURE: 43023000 -141.423 113.141 -110.045 243.161 135.95 -364.185 -43.6144 -119.82 136.866 PRESSAVG: 43023000 -30.7101 13.5824 4.69393 13.5824 39.1075 55.7031 4.69393 55.7031 -0.995305 GPRESSAVG: 43023000 -29.0134 15.4075 2.75227 12.994 37.435 57.1401 5.85843 57.1405 -0.864875 TIMING: 43023000 CPU: 41966.5, 0.0095684/step Wall: 41966.5, 0.0095684/step, 18.5441 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43023000 1949.3482 10414.0082 6947.7401 92.3999 -81396.6700 595.9316 0.0000 0.0000 24325.3029 -37071.9391 309.1291 -61397.2420 -36902.6324 310.4783 28.0257 43.7979 350855.7191 2.4674 2.5189 LDB: ============= START OF LOAD BALANCING ============== 41971.5 LDB: ============== END OF LOAD BALANCING =============== 41971.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41971.5 LDB: ============= START OF LOAD BALANCING ============== 41971.9 LDB: Largest compute 2653 load 0.045124 is 13.7% of average load 0.329246 LDB: Average compute 0.012395 is 3.8% of average load 0.329246 LDB: TIME 41971.9 LOAD: AVG 0.329246 MAX 0.358174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 41971.9 LOAD: AVG 0.329246 MAX 0.358174 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 41971.9 LOAD: AVG 0.329246 MAX 0.347564 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 41971.9 LDB: =============== DONE WITH MIGRATION ================ 41971.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43023500 179.68 299.075 86.0287 299.075 38.6821 5.63095 86.0287 5.63095 742.974 GPRESSURE: 43023500 94.5734 192.753 23.0693 336.588 162.062 42.8696 -133.087 28.568 746.564 PRESSAVG: 43023500 -10.5878 2.73382 -47.9566 2.73382 -4.95872 19.6781 -47.9566 19.6781 17.6139 GPRESSAVG: 43023500 -11.9909 1.57761 -47.9708 4.25408 -3.9343 19.5381 -49.0115 17.9444 17.1584 TIMING: 43023500 CPU: 41971.3, 0.00963091/step Wall: 41971.3, 0.00963091/step, 18.6639 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43023500 1904.8725 10443.6028 6894.6796 90.4561 -81413.3965 748.0910 0.0000 0.0000 24400.8200 -36930.8745 310.0888 -61331.6945 -36763.5533 309.8861 320.4451 334.3999 350308.6173 0.6891 0.4111 PRESSURE: 43024000 -294.419 118.887 66.9851 118.887 -11.9519 82.1256 66.9851 82.1256 -117.432 GPRESSURE: 43024000 -231.317 -15.8133 -1.88909 -137.672 -37.011 65.0378 213.985 206.668 -131.141 PRESSAVG: 43024000 22.1765 12.7711 -13.171 12.7711 2.83197 -37.4838 -13.171 -37.4838 -10.747 GPRESSAVG: 43024000 22.0183 12.2764 -12.5916 11.4045 3.93334 -35.8985 -12.5085 -38.2353 -10.227 TIMING: 43024000 CPU: 41976.1, 0.0096083/step Wall: 41976.1, 0.0096083/step, 18.6188 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43024000 1882.8822 10479.6688 6879.5193 88.9431 -81342.1990 587.2025 0.0000 0.0000 24484.8679 -36939.1151 311.1569 -61423.9830 -36765.5597 310.5785 -141.2677 -133.1562 350278.1645 4.7538 5.2415 PRESSURE: 43024500 -274.246 360.732 -233.328 360.732 -559.603 -208.406 -233.328 -208.406 -346.384 GPRESSURE: 43024500 -160.654 236.833 -269.64 324.66 -516.457 43.4676 -233.009 -484.256 -438.642 PRESSAVG: 43024500 -33.8212 -34.1799 0.10709 -34.1799 58.145 -55.6138 0.10709 -55.6138 -32.6992 GPRESSAVG: 43024500 -35.4404 -35.4964 0.813489 -33.1099 57.6666 -56.8324 -1.14895 -57.7262 -31.3582 TIMING: 43024500 CPU: 41980.9, 0.00959238/step Wall: 41980.9, 0.00959237/step, 18.5866 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43024500 1932.2971 10555.4556 6899.8853 107.1339 -81471.5085 664.0556 0.0000 0.0000 24609.3802 -36703.3007 312.7392 -61312.6809 -36531.1778 310.8960 -393.4111 -371.9175 350471.1766 -2.7918 -3.0440 LDB: ============= START OF LOAD BALANCING ============== 41986.9 LDB: ============== END OF LOAD BALANCING =============== 41986.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41986.9 LDB: ============= START OF LOAD BALANCING ============== 41987.3 LDB: Largest compute 98 load 0.041953 is 12.7% of average load 0.330295 LDB: Average compute 0.012477 is 3.8% of average load 0.330295 LDB: TIME 41987.3 LOAD: AVG 0.330295 MAX 0.362451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 41987.3 LOAD: AVG 0.330295 MAX 0.362451 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 41987.3 LOAD: AVG 0.330295 MAX 0.349681 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 41987.3 LDB: =============== DONE WITH MIGRATION ================ 41987.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43025000 123.59 -59.9091 -389.062 -59.9091 -532.42 -3.65107 -389.062 -3.65107 -42.3335 GPRESSURE: 43025000 34.9596 -60.4985 -286.917 -304.759 -465.203 109.67 -506.511 -31.8937 9.18357 PRESSAVG: 43025000 -16.0015 -30.0113 -27.2316 -30.0113 -0.215833 13.5784 -27.2316 13.5784 -16.4812 GPRESSAVG: 43025000 -16.3548 -28.0821 -27.6593 -30.2663 -0.77211 14.3047 -26.4531 13.5788 -16.1728 TIMING: 43025000 CPU: 41985.7, 0.00963003/step Wall: 41985.7, 0.00963004/step, 18.6582 hours remaining, 3939.058594 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: 43025000 1945.2629 10566.7829 6876.2305 99.3158 -81323.2421 668.3079 0.0000 0.0000 24520.3125 -36647.0296 311.6073 -61167.3420 -36469.8836 312.1759 -150.3879 -140.3532 349725.8616 -10.8995 -11.0999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43025000 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: 43025500 199.16 196.029 165.805 196.029 526.103 79.9592 165.805 79.9592 949.029 GPRESSURE: 43025500 329.434 87.276 155.958 187.267 460.745 38.4124 83.2588 32.9894 926.8 PRESSAVG: 43025500 -26.4514 -27.3934 41.6053 -27.3934 8.63822 36.2442 41.6053 36.2442 -6.01484 GPRESSAVG: 43025500 -26.6959 -27.1567 40.4457 -27.3709 8.06133 35.0715 42.0983 37.0554 -6.11983 TIMING: 43025500 CPU: 41990.5, 0.00962916/step Wall: 41990.5, 0.00962915/step, 18.6551 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43025500 1909.1415 10502.0180 6902.9967 89.4800 -81296.7057 573.2680 0.0000 0.0000 24622.8737 -36696.9278 312.9107 -61319.8015 -36507.4878 311.8530 558.0971 572.3263 350631.5491 -7.9427 -8.2515 PRESSURE: 43026000 589.279 -213.358 62.9295 -213.358 -91.7226 -5.03759 62.9295 -5.03759 72.1679 GPRESSURE: 43026000 445.694 -236.693 91.6306 -256.391 15.2255 -140.933 51.5438 -22.3383 134.606 PRESSAVG: 43026000 -60.3544 -28.4599 -49.8415 -28.4599 61.0181 -16.1926 -49.8415 -16.1926 1.39002 GPRESSAVG: 43026000 -60.4991 -30.305 -51.4785 -26.2175 60.6981 -17.5178 -47.6209 -16.1191 0.573803 TIMING: 43026000 CPU: 41995.2, 0.00948037/step Wall: 41995.2, 0.00948037/step, 18.3656 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43026000 1933.3267 10502.4269 6929.0845 105.5126 -81479.0590 526.4557 0.0000 0.0000 24532.8606 -36949.3918 311.7668 -61482.2525 -36770.9588 310.7893 189.9080 198.5086 351041.9938 0.6846 0.2576 PRESSURE: 43026500 -124.372 -42.1153 35.2505 -42.1153 -433.312 50.4464 35.2505 50.4464 -248.218 GPRESSURE: 43026500 -211.382 140.467 45.1486 -114.512 -432.542 -3.46029 -19.3077 51.7455 -69.005 PRESSAVG: 43026500 -24.332 -44.8984 4.05307 -44.8984 77.9068 18.841 4.05307 18.841 7.79796 GPRESSAVG: 43026500 -25.4354 -48.3389 6.14485 -44.7517 77.2257 16.9809 3.86498 20.2402 7.45774 TIMING: 43026500 CPU: 42000, 0.00955692/step Wall: 42000, 0.00955692/step, 18.5126 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43026500 1968.0004 10528.5641 6929.0951 84.5519 -81349.6831 549.0916 0.0000 0.0000 24258.7152 -37031.6647 308.2829 -61290.3799 -36865.5606 310.0919 -268.6338 -237.6429 351317.5800 20.4576 19.7493 LDB: ============= START OF LOAD BALANCING ============== 42002.2 LDB: ============== END OF LOAD BALANCING =============== 42002.2 LDB: =============== DONE WITH MIGRATION ================ 42002.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42002.6 LDB: Largest compute 2463 load 0.041789 is 12.7% of average load 0.330288 LDB: Average compute 0.012492 is 3.8% of average load 0.330288 LDB: TIME 42002.6 LOAD: AVG 0.330288 MAX 0.355968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42002.6 LOAD: AVG 0.330288 MAX 0.355968 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42002.6 LOAD: AVG 0.330288 MAX 0.348516 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42002.6 LDB: =============== DONE WITH MIGRATION ================ 42002.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43027000 32.0095 506.064 90.178 506.064 473.028 -38.4074 90.178 -38.4074 372.557 GPRESSURE: 43027000 43.72 613.284 247.425 480.097 416.151 -60.7596 75.482 -42.6523 490.81 PRESSAVG: 43027000 4.63915 -6.71607 4.1089 -6.71607 7.75301 17.0851 4.1089 17.0851 3.08775 GPRESSAVG: 43027000 4.43809 -6.09698 1.76005 -7.15732 7.26775 16.3237 5.28039 18.7985 2.71046 TIMING: 43027000 CPU: 42004.8, 0.00961887/step Wall: 42004.8, 0.00961887/step, 18.6312 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43027000 1863.0292 10388.2020 6907.3878 86.6400 -81305.8057 611.3010 0.0000 0.0000 24489.9294 -36959.3162 311.2212 -61449.2456 -36788.0851 309.7137 292.5315 316.8934 350861.2833 5.1600 4.8054 PRESSURE: 43027500 119.199 128.216 -86.5133 128.216 -115.323 -209.327 -86.5133 -209.327 50.9816 GPRESSURE: 43027500 81.6855 274.24 -37.6269 2.42204 -107.313 -235.338 -42.8939 -146.328 145.411 PRESSAVG: 43027500 -34.0773 -4.32379 -51.9515 -4.32379 14.0574 60.2722 -51.9515 60.2722 24.1235 GPRESSAVG: 43027500 -36.4019 -3.06338 -52.9307 -5.78419 16.3898 61.3201 -53.872 60.2553 23.8396 TIMING: 43027500 CPU: 42009.6, 0.00959099/step Wall: 42009.6, 0.00959099/step, 18.5759 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43027500 1879.6787 10506.4638 6926.1945 100.3915 -81284.3263 679.3384 0.0000 0.0000 24290.6572 -36901.6022 308.6888 -61192.2594 -36735.6680 310.9604 18.2858 39.9278 351737.5460 1.3679 1.2758 PRESSURE: 43028000 55.5516 -316.767 161.511 -316.767 -110.141 157.603 161.511 157.603 -330.633 GPRESSURE: 43028000 27.5578 -563.213 64.9117 -279.267 -127.003 281.166 69.3553 155.283 -229.448 PRESSAVG: 43028000 -63.3096 25.1901 -9.91492 25.1901 66.4051 -11.2791 -9.91492 -11.2791 -22.4415 GPRESSAVG: 43028000 -63.8623 26.7079 -9.8734 27.0436 67.9088 -11.2539 -7.79188 -11.8934 -20.3774 TIMING: 43028000 CPU: 42014.5, 0.00967247/step Wall: 42014.5, 0.00967247/step, 18.7323 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43028000 1893.4568 10392.0202 6848.5628 92.9326 -81206.6355 637.1286 0.0000 0.0000 24263.5030 -37079.0316 308.3438 -61342.5346 -36899.8120 311.1720 -128.4074 -109.6312 351004.7317 -6.4487 -5.4436 LDB: ============= START OF LOAD BALANCING ============== 42017.6 LDB: ============== END OF LOAD BALANCING =============== 42017.6 LDB: =============== DONE WITH MIGRATION ================ 42017.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42018 LDB: Largest compute 2466 load 0.043067 is 13.0% of average load 0.330596 LDB: Average compute 0.012468 is 3.8% of average load 0.330596 LDB: TIME 42018 LOAD: AVG 0.330596 MAX 0.355613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42018 LOAD: AVG 0.330596 MAX 0.355613 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42018 LOAD: AVG 0.330596 MAX 0.348584 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42018 LDB: =============== DONE WITH MIGRATION ================ 42018 Info: useSync: 1 useProxySync: 0 PRESSURE: 43028500 499.174 132.287 139.448 132.287 200.95 -103.169 139.448 -103.169 -88.0967 GPRESSURE: 43028500 365.405 179.683 95.6826 37.0737 332.175 59.9744 175.841 -295.318 -44.8301 PRESSAVG: 43028500 -87.4031 -21.7277 88.4954 -21.7277 52.9154 63.7767 88.4954 63.7767 9.61965 GPRESSAVG: 43028500 -87.2907 -21.4445 89.9112 -18.952 52.1049 64.2874 89.7593 62.9592 8.56983 TIMING: 43028500 CPU: 42019.3, 0.00972591/step Wall: 42019.3, 0.00972591/step, 18.8345 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43028500 1962.4006 10448.4612 6924.7327 83.6268 -81589.3695 756.8279 0.0000 0.0000 24423.8636 -36989.4568 310.3816 -61413.3204 -36819.5174 310.1650 204.0089 217.5833 350295.1813 -8.2893 -8.8720 PRESSURE: 43029000 -254.404 -166.928 -58.4881 -166.928 8.13457 127.84 -58.4881 127.84 507.114 GPRESSURE: 43029000 -280.516 -224.18 0.691502 -197.045 124.169 -33.1245 -157.614 88.1452 476.779 PRESSAVG: 43029000 -76.6238 21.5137 -34.6075 21.5137 56.2967 30.6889 -34.6075 30.6889 18.5198 GPRESSAVG: 43029000 -78.2426 20.1212 -33.9702 20.4164 57.1788 29.0038 -34.1532 31.1558 18.3598 TIMING: 43029000 CPU: 42024.1, 0.00964323/step Wall: 42024.1, 0.00964324/step, 18.6731 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43029000 1877.9812 10324.3685 6985.6024 98.2935 -81167.6508 512.2031 0.0000 0.0000 24483.6479 -36885.5542 311.1414 -61369.2020 -36698.2070 310.7854 86.9480 106.8106 350770.2104 -0.6024 -0.9013 PRESSURE: 43029500 -222.111 160.772 -325.128 160.772 382.644 -116.724 -325.128 -116.724 285.645 GPRESSURE: 43029500 -246.333 1.11654 -439.712 -26.9889 466.047 -163.236 52.5737 -22.8709 288.813 PRESSAVG: 43029500 -60.7757 -2.70081 72.2479 -2.70081 8.01563 58.9582 72.2479 58.9582 1.10842 GPRESSAVG: 43029500 -59.3981 -2.19803 74.7483 -3.24517 7.02257 60.573 71.6092 58.9294 1.72067 TIMING: 43029500 CPU: 42029, 0.00964654/step Wall: 42029, 0.00964654/step, 18.6781 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43029500 1868.7416 10382.5202 6916.9814 74.8004 -81368.3831 479.7616 0.0000 0.0000 24664.9575 -36980.6205 313.4455 -61645.5780 -36800.4532 310.6784 148.7261 169.5092 349615.9555 -17.2172 -16.8850 LDB: ============= START OF LOAD BALANCING ============== 42033.1 LDB: ============== END OF LOAD BALANCING =============== 42033.1 LDB: =============== DONE WITH MIGRATION ================ 42033.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42033.5 LDB: Largest compute 100 load 0.045439 is 13.7% of average load 0.330833 LDB: Average compute 0.012514 is 3.8% of average load 0.330833 LDB: TIME 42033.5 LOAD: AVG 0.330833 MAX 0.357536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42033.5 LOAD: AVG 0.330833 MAX 0.357536 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42033.5 LOAD: AVG 0.330833 MAX 0.349535 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42033.5 LDB: =============== DONE WITH MIGRATION ================ 42033.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43030000 310.438 -143.187 -2.48825 -143.187 -154.396 347.298 -2.48825 347.298 -216.045 GPRESSURE: 43030000 407.849 -104.141 -151.429 -141.083 -170.559 329.594 -42.4851 208.91 -222.355 PRESSAVG: 43030000 -10.755 -43.617 15.2102 -43.617 30.7646 -20.9462 15.2102 -20.9462 12.8607 GPRESSAVG: 43030000 -10.2393 -41.9193 15.6504 -43.3717 30.6115 -21.6577 15.137 -19.235 13.3398 TIMING: 43030000 CPU: 42033.8, 0.00972762/step Wall: 42033.8, 0.00972762/step, 18.8338 hours remaining, 3939.058594 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: 43030000 1924.1172 10535.6896 6945.8571 92.3885 -81472.8568 586.1288 0.0000 0.0000 24420.6710 -36968.0045 310.3411 -61388.6756 -36796.9178 310.4416 -20.0010 4.9782 349691.5378 10.9568 11.2374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43030000 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: 43030500 -453.458 237.911 -108.49 237.911 -114.734 -110.695 -108.49 -110.695 81.217 GPRESSURE: 43030500 -392.544 -3.31775 71.9827 247.063 -237.206 -77.1311 -127.702 -314.557 252.817 PRESSAVG: 43030500 -16.2966 3.73516 -16.8037 3.73516 58.4188 8.68841 -16.8037 8.68841 -20.4502 GPRESSAVG: 43030500 -15.9894 2.72951 -16.7804 5.03882 56.6061 9.24279 -15.3641 9.60893 -18.9799 TIMING: 43030500 CPU: 42038.6, 0.00960984/step Wall: 42038.6, 0.00960983/step, 18.6044 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43030500 1848.4879 10477.3842 6926.5192 90.3721 -81365.2918 580.4217 0.0000 0.0000 24547.6439 -36894.4627 311.9547 -61442.1067 -36726.1971 311.6804 -162.3250 -125.6442 351034.4144 7.2240 7.2123 PRESSURE: 43031000 -245.09 302.674 -75.0826 302.674 44.5147 82.8452 -75.0826 82.8452 533.572 GPRESSURE: 43031000 -106.259 190.122 23.0138 360.466 60.6454 101.784 -435.013 170.593 428.827 PRESSAVG: 43031000 -82.56 19.8809 8.98312 19.8809 58.2501 -80.1242 8.98312 -80.1242 18.4295 GPRESSAVG: 43031000 -83.3247 19.9347 9.27277 19.5728 59.4547 -79.1255 6.17365 -81.5148 18.304 TIMING: 43031000 CPU: 42043.4, 0.0096007/step Wall: 42043.4, 0.0096007/step, 18.5854 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43031000 1862.0443 10432.8144 6868.5822 92.2822 -81551.8700 865.3133 0.0000 0.0000 24394.1045 -37036.7291 310.0035 -61430.8336 -36855.9461 309.9949 110.9986 127.7379 350325.6842 -1.9601 -1.8553 LDB: ============= START OF LOAD BALANCING ============== 42048.5 LDB: ============== END OF LOAD BALANCING =============== 42048.5 LDB: =============== DONE WITH MIGRATION ================ 42048.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42048.9 LDB: Largest compute 2463 load 0.040590 is 12.3% of average load 0.330721 LDB: Average compute 0.012444 is 3.8% of average load 0.330721 LDB: TIME 42048.9 LOAD: AVG 0.330721 MAX 0.358129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42048.9 LOAD: AVG 0.330721 MAX 0.358129 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42048.9 LOAD: AVG 0.330721 MAX 0.349482 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42048.9 LDB: =============== DONE WITH MIGRATION ================ 42048.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43031500 96.3202 80.1349 -108.775 80.1349 22.4569 163.8 -108.775 163.8 -268.167 GPRESSURE: 43031500 273.732 159.65 -92.1311 -34.5646 -98.181 227.759 -228.315 131.062 -264.318 PRESSAVG: 43031500 -54.3343 3.97977 16.5358 3.97977 62.6425 -0.834901 16.5358 -0.834901 -13.2458 GPRESSAVG: 43031500 -55.1189 3.57725 17.3976 5.60507 63.1682 -1.65339 16.8314 0.281166 -13.0218 TIMING: 43031500 CPU: 42048.2, 0.00961321/step Wall: 42048.2, 0.00961321/step, 18.6082 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43031500 1881.6979 10547.6964 6947.6628 90.7312 -81537.3194 830.4604 0.0000 0.0000 24334.6351 -36904.4356 309.2477 -61239.0707 -36728.8264 311.1281 -49.7967 -29.5892 351090.1561 -1.6459 -1.6575 PRESSURE: 43032000 153.002 98.3746 4.13792 98.3746 -333.953 -112.485 4.13792 -112.485 547.326 GPRESSURE: 43032000 95.0642 209.764 20.4878 126.553 -202.19 -16.2547 -215.664 -102.975 611.768 PRESSAVG: 43032000 -14.996 -61.193 -45.1465 -61.193 18.628 -28.8599 -45.1465 -28.8599 22.3254 GPRESSAVG: 43032000 -15.6507 -61.6185 -45.201 -62.4175 18.599 -28.1097 -44.3324 -30.0302 22.2983 TIMING: 43032000 CPU: 42053.1, 0.0096183/step Wall: 42053.1, 0.0096183/step, 18.6168 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43032000 1883.8320 10415.2753 6968.2758 89.8494 -81310.1856 681.9647 0.0000 0.0000 24397.8186 -36873.1699 310.0507 -61270.9885 -36705.4836 310.6224 122.1247 168.2140 351383.2049 8.6525 8.4155 PRESSURE: 43032500 -190.341 -208.225 -143.011 -208.225 50.5648 276.557 -143.011 276.557 93.9783 GPRESSURE: 43032500 -96.0799 -208.518 -41.4712 -124.584 32.2437 15.0309 -123.402 228.431 76.1 PRESSAVG: 43032500 37.7486 -0.203403 -19.6654 -0.203403 -57.1973 1.58612 -19.6654 1.58612 12.2678 GPRESSAVG: 43032500 35.9366 0.851306 -19.4403 0.703164 -55.8442 2.01288 -19.7515 2.53906 12.0673 TIMING: 43032500 CPU: 42057.9, 0.00959534/step Wall: 42057.9, 0.00959534/step, 18.571 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43032500 1929.6993 10493.9103 6989.3699 100.8093 -81418.0645 639.5017 0.0000 0.0000 24662.6803 -36602.0936 313.4166 -61264.7739 -36416.2162 311.0694 -15.2660 4.0879 351200.5672 -2.3936 -2.6134 LDB: ============= START OF LOAD BALANCING ============== 42063.9 LDB: ============== END OF LOAD BALANCING =============== 42063.9 LDB: =============== DONE WITH MIGRATION ================ 42063.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42064.3 LDB: Largest compute 78 load 0.042008 is 12.8% of average load 0.328464 LDB: Average compute 0.012449 is 3.8% of average load 0.328464 LDB: TIME 42064.3 LOAD: AVG 0.328464 MAX 0.362471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42064.3 LOAD: AVG 0.328464 MAX 0.362471 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42064.3 LOAD: AVG 0.328464 MAX 0.347656 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42064.3 LDB: =============== DONE WITH MIGRATION ================ 42064.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43033000 -6.04629 -303.612 -2.95168 -303.612 323.574 -385.843 -2.95168 -385.843 -236.569 GPRESSURE: 43033000 -27.5698 -192.901 48.9049 -358.151 255.799 -436.285 -84.4228 -290.975 -109.614 PRESSAVG: 43033000 37.9306 43.1982 18.0411 43.1982 -13.8348 -28.2687 18.0411 -28.2687 -28.2332 GPRESSAVG: 43033000 35.7461 44.1962 18.7718 44.4713 -12.6079 -27.7627 18.6401 -29.8522 -29.2927 TIMING: 43033000 CPU: 42062.7, 0.00965611/step Wall: 42062.7, 0.00965611/step, 18.6873 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43033000 1959.2307 10484.9237 6959.1314 87.3068 -81116.9778 739.8577 0.0000 0.0000 24376.4413 -36510.0862 309.7790 -60886.5275 -36333.3021 312.5851 26.9864 39.5384 352095.0898 -1.3792 -2.0515 PRESSURE: 43033500 -5.00805 -188.852 -49.5782 -188.852 -217.242 340.495 -49.5782 340.495 -329.297 GPRESSURE: 43033500 -74.7336 -291.908 -139.255 -257.464 -113.633 325.503 -151.112 319.21 -296.646 PRESSAVG: 43033500 -48.0956 -10.0862 67.9513 -10.0862 28.653 2.83515 67.9513 2.83515 -15.2423 GPRESSAVG: 43033500 -44.7504 -10.5915 66.5981 -8.87333 27.8726 2.52229 67.9808 3.21724 -15.5979 TIMING: 43033500 CPU: 42067.5, 0.00955837/step Wall: 42067.5, 0.00955837/step, 18.4968 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43033500 1979.0952 10358.7812 6888.0168 91.1666 -81349.0942 692.3795 0.0000 0.0000 24452.4618 -36887.1931 310.7451 -61339.6549 -36712.6895 311.5452 -183.8490 -161.6711 350736.0960 -11.5616 -10.8252 PRESSURE: 43034000 -177.384 38.9733 129.381 38.9733 -726.501 -70.2712 129.381 -70.2712 -15.3989 GPRESSURE: 43034000 -242.754 -47.3656 122.476 -162.171 -514.502 -25.1431 207.979 -111.193 -87.4781 PRESSAVG: 43034000 27.3109 -18.5867 29.5291 -18.5867 -25.7334 -32.6003 29.5291 -32.6003 14.9997 GPRESSAVG: 43034000 26.1224 -20.5724 30.8004 -18.1547 -24.3678 -30.3448 31.3834 -33.5268 14.4379 TIMING: 43034000 CPU: 42072.3, 0.00961867/step Wall: 42072.3, 0.00961867/step, 18.6121 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43034000 1924.6333 10356.9790 6928.0832 89.7871 -81130.2621 468.9724 0.0000 0.0000 24391.6315 -36970.1756 309.9720 -61361.8071 -36793.3706 309.6607 -306.4281 -281.5780 353222.9916 5.5257 5.3975 PRESSURE: 43034500 -303.603 3.13429 -12.3575 3.13429 400.353 -128.606 -12.3575 -128.606 -262.827 GPRESSURE: 43034500 -211.065 116.565 -188.15 200.161 344.799 68.1157 26.6212 -37.8133 -273.862 PRESSAVG: 43034500 12.5276 -31.8204 -2.13395 -31.8204 -28.8902 16.7799 -2.13395 16.7799 7.01617 GPRESSAVG: 43034500 12.2785 -33.4589 -3.69901 -32.1767 -30.0724 18.336 -2.16882 17.0987 5.77345 TIMING: 43034500 CPU: 42077.1, 0.00962918/step Wall: 42077.1, 0.00962918/step, 18.6311 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43034500 1917.2207 10430.8848 6879.4933 98.7182 -81210.8504 659.5846 0.0000 0.0000 24350.8369 -36874.1120 309.4536 -61224.9489 -36697.8847 310.8241 -55.3589 -46.7094 352604.3014 -3.1155 -4.0068 LDB: ============= START OF LOAD BALANCING ============== 42079.3 LDB: ============== END OF LOAD BALANCING =============== 42079.3 LDB: =============== DONE WITH MIGRATION ================ 42079.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42079.6 LDB: Largest compute 107 load 0.044714 is 13.6% of average load 0.328078 LDB: Average compute 0.012426 is 3.8% of average load 0.328078 LDB: TIME 42079.6 LOAD: AVG 0.328078 MAX 0.345986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42079.7 LOAD: AVG 0.328078 MAX 0.345986 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42079.7 LOAD: AVG 0.328078 MAX 0.345986 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42079.7 LDB: =============== DONE WITH MIGRATION ================ 42079.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43035000 103.173 252.346 -202.205 252.346 -95.6414 -199.87 -202.205 -199.87 -737.49 GPRESSURE: 43035000 50.6485 363.996 -243.025 75.6307 -240.682 -55.1406 -231.515 -80.5015 -480.681 PRESSAVG: 43035000 -13.3165 -26.2204 8.43885 -26.2204 57.7704 29.3808 8.43885 29.3808 -2.89426 GPRESSAVG: 43035000 -14.664 -23.7187 7.93391 -28.6796 57.6824 27.304 9.52326 28.5455 -1.25194 TIMING: 43035000 CPU: 42081.9, 0.00963977/step Wall: 42081.9, 0.00963977/step, 18.6503 hours remaining, 3939.058594 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: 43035000 1919.8791 10410.9933 6886.2086 82.6555 -81125.9325 433.9179 0.0000 0.0000 24606.0237 -36786.2544 312.6966 -61392.2781 -36608.2270 311.0319 -243.3196 -223.5715 350867.3535 13.8532 13.9222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43035000 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: 43035500 132.991 46.663 -201.833 46.663 -116.157 171.192 -201.833 171.192 -3.44374 GPRESSURE: 43035500 130.173 157.247 -106.188 112.812 -78.3652 212.783 -220.024 15.8047 -17.9724 PRESSAVG: 43035500 7.67616 7.44711 3.08781 7.44711 -19.8952 -13.3288 3.08781 -13.3288 -29.4554 GPRESSAVG: 43035500 7.03655 6.9093 3.69909 11.0524 -20.3038 -13.7047 2.17572 -13.3753 -29.5654 TIMING: 43035500 CPU: 42086.7, 0.00960117/step Wall: 42086.7, 0.00960117/step, 18.5743 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43035500 1876.5735 10346.6963 6873.5609 91.4673 -81253.5856 582.1454 0.0000 0.0000 24388.8793 -37094.2630 309.9371 -61483.1423 -36916.8937 310.7784 4.4634 11.2784 349792.1984 -13.8915 -14.2775 PRESSURE: 43036000 -57.0833 179.263 14.3578 179.263 -19.5483 379.263 14.3578 379.263 -98.16 GPRESSURE: 43036000 -47.314 171.305 -75.7721 35.2691 47.414 285.397 66.78 382.536 -124.281 PRESSAVG: 43036000 12.1354 29.3586 84.0227 29.3586 -26.3263 51.3941 84.0227 51.3941 17.5774 GPRESSAVG: 43036000 12.6236 29.5814 84.1464 29.8973 -25.9952 48.5259 83.797 50.7952 17.1535 TIMING: 43036000 CPU: 42091.5, 0.00962526/step Wall: 42091.5, 0.00962526/step, 18.6195 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43036000 1848.9616 10610.5010 6861.8866 93.1391 -81363.9046 495.2014 0.0000 0.0000 24426.7017 -37027.5132 310.4177 -61454.2149 -36851.4283 310.9086 -58.2639 -41.3938 348024.8166 1.1288 1.2606 LDB: ============= START OF LOAD BALANCING ============== 42094.7 LDB: ============== END OF LOAD BALANCING =============== 42094.7 LDB: =============== DONE WITH MIGRATION ================ 42094.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42095.1 LDB: Largest compute 78 load 0.044000 is 13.3% of average load 0.331230 LDB: Average compute 0.012498 is 3.8% of average load 0.331230 LDB: TIME 42095.1 LOAD: AVG 0.33123 MAX 0.357026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42095.1 LOAD: AVG 0.33123 MAX 0.357026 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42095.1 LOAD: AVG 0.33123 MAX 0.35082 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42095.1 LDB: =============== DONE WITH MIGRATION ================ 42095.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43036500 23.9695 -154.251 -244.486 -154.251 -505.807 131.32 -244.486 131.32 -191.575 GPRESSURE: 43036500 -77.6717 -158.633 -223.078 -158.758 -275.088 52.2465 -110.213 260.6 -256.21 PRESSAVG: 43036500 27.6405 7.33835 -51.4108 7.33835 -17.1505 -7.1175 -51.4108 -7.1175 16.3149 GPRESSAVG: 43036500 29.372 6.37767 -53.909 8.00308 -17.5616 -5.50747 -49.3335 -6.13131 15.0073 TIMING: 43036500 CPU: 42096.4, 0.00969232/step Wall: 42096.4, 0.00969232/step, 18.7479 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43036500 1903.4500 10496.1274 6845.9967 89.0697 -81138.9264 501.2315 0.0000 0.0000 24582.4115 -36720.6396 312.3965 -61303.0511 -36533.9287 310.8449 -224.4707 -202.9898 351136.0881 8.9350 8.9393 PRESSURE: 43037000 -70.7008 173.405 119.113 173.405 -372.132 -46.2433 119.113 -46.2433 -139.399 GPRESSURE: 43037000 -228.707 155.078 151.402 138.051 -275.001 -68.5319 142.736 67.7803 -23.4913 PRESSAVG: 43037000 16.6121 -0.0488245 -30.1073 -0.0488245 -17.9424 -10.7902 -30.1073 -10.7902 26.1351 GPRESSAVG: 43037000 14.7485 3.12351 -27.4735 0.382922 -18.0049 -9.95509 -30.719 -11.1004 25.5204 TIMING: 43037000 CPU: 42101.2, 0.00962166/step Wall: 42101.2, 0.00962166/step, 18.6099 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43037000 1887.7461 10587.8084 6888.0613 108.9701 -81603.5482 570.1211 0.0000 0.0000 24431.4405 -37129.4008 310.4779 -61560.8413 -36952.5401 311.7441 -194.0771 -175.7329 350094.1285 8.2683 7.4214 PRESSURE: 43037500 -205.995 -147.424 117.989 -147.424 -174.574 -62.3657 117.989 -62.3657 -144.119 GPRESSURE: 43037500 2.24692 -374.833 146.606 -187.987 -245.443 39.8933 -144.301 -105.048 -160.635 PRESSAVG: 43037500 -12.7215 -3.82876 11.4594 -3.82876 -24.6016 45.3297 11.4594 45.3297 -19.7791 GPRESSAVG: 43037500 -10.6947 -6.19033 10.1775 -2.74964 -22.4238 45.8123 12.2593 45.439 -20.1889 TIMING: 43037500 CPU: 42106, 0.00964499/step Wall: 42106, 0.00964499/step, 18.6537 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43037500 1929.0369 10496.4978 6871.3483 95.5430 -81597.6028 674.8983 0.0000 0.0000 24459.6259 -37070.6528 310.8361 -61530.2787 -36894.5754 309.4550 -174.8964 -134.6103 350848.8885 -19.0341 -17.7691 LDB: ============= START OF LOAD BALANCING ============== 42110.1 LDB: ============== END OF LOAD BALANCING =============== 42110.1 LDB: =============== DONE WITH MIGRATION ================ 42110.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42110.5 LDB: Largest compute 2558 load 0.041896 is 12.7% of average load 0.330092 LDB: Average compute 0.012490 is 3.8% of average load 0.330092 LDB: TIME 42110.5 LOAD: AVG 0.330092 MAX 0.356186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42110.5 LOAD: AVG 0.330092 MAX 0.356186 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42110.5 LOAD: AVG 0.330092 MAX 0.34881 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42110.5 LDB: =============== DONE WITH MIGRATION ================ 42110.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43038000 254.038 46.339 -0.433948 46.339 -240.474 184.934 -0.433948 184.934 295.43 GPRESSURE: 43038000 300.669 -14.4057 89.0129 -101.646 -188.32 226.628 38.2619 187.334 300.476 PRESSAVG: 43038000 11.662 1.43629 45.9539 1.43629 -6.97281 0.0482142 45.9539 0.0482142 -12.4696 GPRESSAVG: 43038000 10.1174 2.0803 45.7172 1.42234 -7.36517 0.67175 44.9419 -0.868743 -12.7545 TIMING: 43038000 CPU: 42110.8, 0.00966077/step Wall: 42110.8, 0.00966077/step, 18.6829 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43038000 1903.2796 10424.5852 6817.3044 84.6286 -81424.9345 618.7650 0.0000 0.0000 24510.2443 -37066.1274 311.4794 -61576.3717 -36893.9876 310.8100 102.9980 137.6084 349740.9062 -2.5935 -3.3341 PRESSURE: 43038500 -20.4032 308.87 401.584 308.87 217.56 416.227 401.584 416.227 664.503 GPRESSURE: 43038500 165.04 213.139 465.626 199.485 187.5 385.72 397.138 251.789 528.893 PRESSAVG: 43038500 -9.67871 -53.3608 -3.82086 -53.3608 1.00164 39.2344 -3.82086 39.2344 4.30372 GPRESSAVG: 43038500 -10.0658 -51.0712 -4.72886 -52.9395 3.47778 37.8434 -4.6212 40.8807 2.81669 TIMING: 43038500 CPU: 42115.7, 0.00965543/step Wall: 42115.7, 0.00965543/step, 18.6712 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43038500 1902.8246 10447.1448 6927.5361 93.8136 -81607.9286 809.8400 0.0000 0.0000 24536.3227 -36890.4468 311.8108 -61426.7695 -36706.1221 311.5515 287.2199 293.8113 350681.6342 -1.4578 -1.2571 PRESSURE: 43039000 -331.431 -105.906 -142.431 -105.906 -191.259 185.441 -142.431 185.441 -305.235 GPRESSURE: 43039000 -254.571 1.66408 -8.41703 -110.462 -206.084 248.026 -49.8108 134.81 -263.479 PRESSAVG: 43039000 -2.74014 -20.7552 -9.67617 -20.7552 1.0839 38.3028 -9.67617 38.3028 -2.65757 GPRESSAVG: 43039000 -5.18648 -18.5891 -7.18019 -19.4468 -0.945246 37.1823 -11.2892 37.4881 -0.683818 TIMING: 43039000 CPU: 42120.4, 0.00952687/step Wall: 42120.4, 0.00952687/step, 18.4213 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43039000 1892.1238 10435.4288 6900.7488 99.7955 -81195.2538 381.1662 0.0000 0.0000 24571.8996 -36914.0911 312.2629 -61485.9907 -36727.3038 310.1683 -275.9751 -241.3779 349876.3453 -1.4379 -2.2718 LDB: ============= START OF LOAD BALANCING ============== 42125.5 LDB: ============== END OF LOAD BALANCING =============== 42125.5 LDB: =============== DONE WITH MIGRATION ================ 42125.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42125.9 LDB: Largest compute 77 load 0.041422 is 12.6% of average load 0.328603 LDB: Average compute 0.012428 is 3.8% of average load 0.328603 LDB: TIME 42125.9 LOAD: AVG 0.328603 MAX 0.363994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42125.9 LOAD: AVG 0.328603 MAX 0.363994 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42125.9 LOAD: AVG 0.328603 MAX 0.3478 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42125.9 LDB: =============== DONE WITH MIGRATION ================ 42125.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43039500 31.068 -3.22993 186.393 -3.22993 280.384 277.595 186.393 277.595 -86.1131 GPRESSURE: 43039500 -17.4017 -32.1599 185.062 -256.783 298.836 181.746 103.292 398.236 24.1461 PRESSAVG: 43039500 -49.6998 12.8124 -27.0631 12.8124 24.0568 48.47 -27.0631 48.47 2.24011 GPRESSAVG: 43039500 -49.7811 12.55 -27.1525 13.2227 24.894 47.6825 -24.7474 48.328 2.92387 TIMING: 43039500 CPU: 42125.2, 0.00964383/step Wall: 42125.2, 0.00964383/step, 18.6461 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43039500 1907.1713 10529.6246 6919.9589 84.5624 -81442.5403 717.1545 0.0000 0.0000 24321.1164 -36962.9523 309.0759 -61284.0687 -36789.0793 310.9301 75.1130 101.8600 351129.9735 -7.8009 -7.3211 PRESSURE: 43040000 -167.397 -59.9645 239.039 -59.9645 -265.782 -70.856 239.039 -70.856 251.635 GPRESSURE: 43040000 -70.9073 118.324 246.062 -8.81295 -243.915 -82.3018 331.063 -41.9502 224.505 PRESSAVG: 43040000 -22.8632 -22.2465 -6.62772 -22.2465 40.0847 30.951 -6.62772 30.951 8.41365 GPRESSAVG: 43040000 -22.2248 -19.8658 -6.63383 -23.7674 39.2251 31.17 -4.33438 31.7382 8.27613 TIMING: 43040000 CPU: 42130, 0.00959277/step Wall: 42130, 0.00959277/step, 18.546 hours remaining, 3939.058594 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: 43040000 1888.8425 10407.7215 6867.3097 82.7149 -80866.8446 349.8744 0.0000 0.0000 24472.1952 -36798.1864 310.9958 -61270.3816 -36616.9366 311.5497 -60.5144 -30.1058 351876.4386 8.5450 8.4255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43040000 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: 43040500 163.095 -316.299 152.537 -316.299 -101.853 -279.36 152.537 -279.36 63.8548 GPRESSURE: 43040500 376.491 -210.964 371.29 -312.884 -49.1909 -207.548 -3.0784 -161.872 -115.289 PRESSAVG: 43040500 48.8014 -50.4945 -17.6618 -50.4945 -28.3234 67.7419 -17.6618 67.7419 15.3371 GPRESSAVG: 43040500 47.2448 -50.7697 -17.2713 -47.7497 -27.0728 68.3126 -19.072 66.5485 16.6504 TIMING: 43040500 CPU: 42135, 0.00993725/step Wall: 42135, 0.00993725/step, 19.2106 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43040500 1941.4803 10414.3488 6922.2998 97.6638 -81004.8867 467.7931 0.0000 0.0000 24239.0237 -36922.2770 308.0327 -61161.3007 -36753.2453 311.2269 41.6990 70.6703 350884.0092 11.9384 12.2741 LDB: ============= START OF LOAD BALANCING ============== 42141.1 LDB: ============== END OF LOAD BALANCING =============== 42141.1 LDB: =============== DONE WITH MIGRATION ================ 42141.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42141.4 LDB: Largest compute 2466 load 0.041137 is 12.5% of average load 0.329658 LDB: Average compute 0.012446 is 3.8% of average load 0.329658 LDB: TIME 42141.4 LOAD: AVG 0.329658 MAX 0.355566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42141.4 LOAD: AVG 0.329658 MAX 0.355566 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42141.4 LOAD: AVG 0.329658 MAX 0.349283 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42141.5 LDB: =============== DONE WITH MIGRATION ================ 42141.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43041000 184.613 -2.76564 43.458 -2.76564 134.765 -2.23894 43.458 -2.23894 -119.891 GPRESSURE: 43041000 67.0707 -45.7738 183.393 43.5914 220.721 70.2356 -36.6301 -34.3476 24.8 PRESSAVG: 43041000 4.90877 -47.0239 53.0339 -47.0239 -46.8416 7.79211 53.0339 7.79211 1.80006 GPRESSAVG: 43041000 7.16558 -46.4167 51.907 -46.2222 -45.7371 7.07498 52.2873 6.89025 0.752638 TIMING: 43041000 CPU: 42139.8, 0.00968028/step Wall: 42139.8, 0.00968028/step, 18.7125 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43041000 1872.8669 10403.9276 6938.7626 94.7570 -81322.7041 699.2712 0.0000 0.0000 24430.3404 -36882.7785 310.4639 -61313.1189 -36708.0374 310.2993 66.4958 104.1973 351335.9289 -13.3776 -12.6063 PRESSURE: 43041500 41.887 -273.187 -84.5293 -273.187 20.2957 -1.11408 -84.5293 -1.11408 24.2506 GPRESSURE: 43041500 -8.83844 -179.05 -60.2294 -226.024 128.469 -50.9961 -81.5052 29.2011 14.9815 PRESSAVG: 43041500 -20.6585 -49.0073 -17.5844 -49.0073 1.7269 7.53019 -17.5844 7.53019 -38.4473 GPRESSAVG: 43041500 -20.356 -46.7449 -16.8265 -47.9133 -0.0816826 8.41422 -18.0358 7.28613 -37.0598 TIMING: 43041500 CPU: 42144.7, 0.00967806/step Wall: 42144.7, 0.00967805/step, 18.7069 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43041500 1946.0531 10362.2759 6878.6573 93.6803 -81402.9590 663.4802 0.0000 0.0000 24577.1357 -36881.6764 312.3294 -61458.8121 -36695.9260 310.1869 28.8111 44.8707 352120.1921 -19.1263 -19.1658 PRESSURE: 43042000 -402.925 -49.4501 -153.438 -49.4501 -28.3658 465.602 -153.438 465.602 -484.866 GPRESSURE: 43042000 -271.811 -94.1266 -39.9197 -165.33 -125.796 504.861 -199.047 308.147 -430.286 PRESSAVG: 43042000 -1.69118 -42.1326 -13.9256 -42.1326 -17.2365 10.7742 -13.9256 10.7742 24.0752 GPRESSAVG: 43042000 -1.2333 -44.0154 -13.8566 -40.7954 -16.6632 10.9531 -13.8758 12.3597 24.1393 TIMING: 43042000 CPU: 42149.5, 0.00963606/step Wall: 42149.5, 0.00963606/step, 18.6244 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43042000 1916.8735 10529.7054 6911.4660 97.7976 -81065.2639 454.5755 0.0000 0.0000 24491.0579 -36663.7882 311.2356 -61154.8460 -36488.5553 310.8992 -305.3856 -275.9648 350680.8400 1.7158 2.0809 PRESSURE: 43042500 -358.759 516.735 270.472 516.735 -95.0155 -197.365 270.472 -197.365 -406.042 GPRESSURE: 43042500 -186.675 535.574 202.612 349.458 -200.241 -195.757 108.685 -210.503 -385.661 PRESSAVG: 43042500 3.53827 11.249 -57.3757 11.249 5.68328 36.3152 -57.3757 36.3152 24.1451 GPRESSAVG: 43042500 2.32001 10.5574 -56.7233 10.8613 6.16631 35.5603 -56.8606 35.9785 25.8838 TIMING: 43042500 CPU: 42154.4, 0.00973332/step Wall: 42154.4, 0.00973332/step, 18.811 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43042500 1911.4747 10472.8626 6929.4741 96.4784 -81131.4481 422.1201 0.0000 0.0000 24301.6021 -36997.4360 308.8279 -61299.0382 -36835.0346 311.1679 -286.6055 -257.5258 350964.8669 11.1222 11.4567 LDB: ============= START OF LOAD BALANCING ============== 42156.6 LDB: ============== END OF LOAD BALANCING =============== 42156.6 LDB: =============== DONE WITH MIGRATION ================ 42156.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42156.9 LDB: Largest compute 2466 load 0.044771 is 13.6% of average load 0.329096 LDB: Average compute 0.012434 is 3.8% of average load 0.329096 LDB: TIME 42156.9 LOAD: AVG 0.329096 MAX 0.354678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42156.9 LOAD: AVG 0.329096 MAX 0.354678 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42157 LOAD: AVG 0.329096 MAX 0.34793 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42157 LDB: =============== DONE WITH MIGRATION ================ 42157 Info: useSync: 1 useProxySync: 0 PRESSURE: 43043000 240.17 49.7778 692.32 49.7778 91.9484 84.7533 692.32 84.7533 859.426 GPRESSURE: 43043000 127.362 186.077 488.644 28.0266 231.292 197.739 616.536 158.651 901.071 PRESSAVG: 43043000 -19.7562 26.152 55.3674 26.152 -17.3471 -12.4458 55.3674 -12.4458 -2.01587 GPRESSAVG: 43043000 -18.8252 26.1682 57.207 26.1103 -17.4445 -12.9551 54.7649 -14.0265 -0.887515 TIMING: 43043000 CPU: 42159.2, 0.00966857/step Wall: 42159.2, 0.00966857/step, 18.6845 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43043000 1845.8784 10586.4270 6946.1392 95.8489 -81580.9214 662.6232 0.0000 0.0000 24549.5546 -36894.4501 311.9789 -61444.0047 -36722.1421 310.6632 397.1817 419.9085 349340.7379 -13.0397 -12.3857 PRESSURE: 43043500 -448.057 -201.109 -31.4469 -201.109 -585.495 -70.9692 -31.4469 -70.9692 428.382 GPRESSURE: 43043500 -370.969 -298.75 29.4009 -139.253 -424.728 -15.6144 -129.021 124.639 276.21 PRESSAVG: 43043500 52.9425 16.9534 -7.11424 16.9534 22.265 -51.0756 -7.11424 -51.0756 -0.628447 GPRESSAVG: 43043500 53.15 16.8411 -5.99098 15.2106 22.0334 -50.3547 -4.80598 -49.3978 0.183945 TIMING: 43043500 CPU: 42164, 0.00965583/step Wall: 42164, 0.00965583/step, 18.6585 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43043500 1897.8756 10465.8384 6907.0495 97.7375 -81321.8207 519.0257 0.0000 0.0000 24644.8122 -36789.4818 313.1895 -61434.2940 -36618.1866 312.4683 -201.7232 -173.1625 350153.5767 24.8597 25.1224 PRESSURE: 43044000 617.783 -266.801 -23.0014 -266.801 -210.289 414.435 -23.0014 414.435 -55.28 GPRESSURE: 43044000 671.763 -273.778 23.2451 -68.9799 -155.147 294.906 -216.977 286.403 -119.228 PRESSAVG: 43044000 -10.9335 -30.5317 -7.9071 -30.5317 -1.17959 -1.27469 -7.9071 -1.27469 -21.4616 GPRESSAVG: 43044000 -10.4328 -31.4711 -6.0466 -29.4246 -1.88059 -1.51244 -7.65973 -1.8933 -21.235 TIMING: 43044000 CPU: 42168.9, 0.0096526/step Wall: 42168.9, 0.0096526/step, 18.651 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43044000 1945.8419 10536.6385 6917.4428 89.0650 -81569.5519 763.4994 0.0000 0.0000 24585.9849 -36731.0793 312.4419 -61317.0641 -36549.0836 311.9812 117.4045 132.4627 350601.3156 -11.1915 -11.1828 LDB: ============= START OF LOAD BALANCING ============== 42172 LDB: ============== END OF LOAD BALANCING =============== 42172 LDB: =============== DONE WITH MIGRATION ================ 42172 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42172.4 LDB: Largest compute 2663 load 0.043617 is 13.2% of average load 0.331045 LDB: Average compute 0.012471 is 3.8% of average load 0.331045 LDB: TIME 42172.4 LOAD: AVG 0.331045 MAX 0.356449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42172.4 LOAD: AVG 0.331045 MAX 0.356449 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42172.4 LOAD: AVG 0.331045 MAX 0.350186 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42172.4 LDB: =============== DONE WITH MIGRATION ================ 42172.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43044500 361.478 356.503 113.717 356.503 163.997 -213.575 113.717 -213.575 -310.612 GPRESSURE: 43044500 360.503 154.688 20.9692 144.108 253.341 -147.141 314.087 -185.507 -403.777 PRESSAVG: 43044500 -29.2741 -94.5681 48.6264 -94.5681 56.7707 55.3446 48.6264 55.3446 -22.5163 GPRESSAVG: 43044500 -28.8479 -93.51 48.2241 -94.6193 58.2147 57.3696 49.6243 54.1284 -22.1834 TIMING: 43044500 CPU: 42173.7, 0.00965956/step Wall: 42173.7, 0.00965956/step, 18.6631 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43044500 1914.6754 10538.6978 6921.4936 84.8136 -81393.8852 764.1323 0.0000 0.0000 24318.1612 -36851.9113 309.0384 -61170.0724 -36674.9032 311.7904 71.6211 70.0224 349593.9421 1.6601 2.3944 PRESSURE: 43045000 -159.387 5.77949 -193.283 5.77949 -324.155 -163.704 -193.283 -163.704 -289.543 GPRESSURE: 43045000 -243.244 -39.5272 -265.456 -25.2087 -253.825 -191.09 -306.094 -192.086 -208.519 PRESSAVG: 43045000 -30.9835 -26.0699 11.9485 -26.0699 -31.0653 38.5453 11.9485 38.5453 13.3605 GPRESSAVG: 43045000 -30.8135 -26.8535 10.3449 -24.7028 -28.3261 38.5869 11.3407 38.4052 15.0729 TIMING: 43045000 CPU: 42178.5, 0.00969778/step Wall: 42178.5, 0.00969778/step, 18.7356 hours remaining, 3939.058594 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: 43045000 1947.8971 10406.9085 6989.5484 83.0013 -81543.0050 560.3201 0.0000 0.0000 24339.5463 -37215.7833 309.3101 -61555.3295 -37033.7926 310.1351 -257.6948 -235.1959 349046.0364 -16.2294 -14.6889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43045000 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: 43045500 -247.492 -156.608 -46.4858 -156.608 -689.531 235.248 -46.4858 235.248 300.036 GPRESSURE: 43045500 -341.471 -177.89 104.188 54.1861 -578.976 329.614 -108.334 245.047 346.89 PRESSAVG: 43045500 53.0477 -1.48906 -4.4133 -1.48906 -35.3149 -24.2296 -4.4133 -24.2296 35.3795 GPRESSAVG: 43045500 53.8508 -1.70884 -5.72823 -0.180844 -34.5446 -22.866 -2.00814 -22.8236 36.048 TIMING: 43045500 CPU: 42183.4, 0.00972516/step Wall: 42183.4, 0.00972516/step, 18.7871 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43045500 1885.5362 10706.8236 6879.4656 88.3447 -81555.1643 665.6583 0.0000 0.0000 24266.5048 -37062.8312 308.3819 -61329.3360 -36885.3563 310.2491 -212.3291 -191.1857 350049.1672 17.7041 18.4514 LDB: ============= START OF LOAD BALANCING ============== 42187.5 LDB: ============== END OF LOAD BALANCING =============== 42187.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42187.5 LDB: ============= START OF LOAD BALANCING ============== 42187.9 LDB: Largest compute 77 load 0.040466 is 12.2% of average load 0.332898 LDB: Average compute 0.012510 is 3.8% of average load 0.332898 LDB: TIME 42187.9 LOAD: AVG 0.332898 MAX 0.354575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42187.9 LOAD: AVG 0.332898 MAX 0.354575 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42187.9 LOAD: AVG 0.332898 MAX 0.35231 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42187.9 LDB: =============== DONE WITH MIGRATION ================ 42187.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43046000 390.762 -210.451 317.705 -210.451 338.13 127.497 317.705 127.497 -311.569 GPRESSURE: 43046000 419.297 -314.269 406.353 42.3746 337.699 126.653 24.9148 194.086 -302.411 PRESSAVG: 43046000 22.594 5.02433 11.849 5.02433 -16.8069 16.1351 11.849 16.1351 -12.609 GPRESSAVG: 43046000 22.2609 4.09541 11.7864 3.91639 -15.5801 16.3955 12.0253 13.2335 -14.2625 TIMING: 43046000 CPU: 42188.3, 0.00971974/step Wall: 42188.3, 0.00971974/step, 18.7753 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43046000 1896.7259 10528.3981 6976.8232 102.2690 -81648.4737 740.6750 0.0000 0.0000 24343.2481 -37060.3343 309.3572 -61403.5824 -36883.3999 310.4851 139.1078 151.5284 349337.6869 -2.2740 -2.5272 PRESSURE: 43046500 274.269 234.415 213.538 234.415 167.412 458.926 213.538 458.926 80.5865 GPRESSURE: 43046500 175.732 262.754 85.7452 191.526 209.052 454.032 209.647 546.537 216.783 PRESSAVG: 43046500 -39.2668 23.6793 -51.532 23.6793 91.7219 16.0649 -51.532 16.0649 -34.0806 GPRESSAVG: 43046500 -38.9573 23.8279 -51.2 25.2916 90.1941 16.6732 -52.7697 18.0739 -35.4599 TIMING: 43046500 CPU: 42193.1, 0.00965741/step Wall: 42193.1, 0.00965741/step, 18.6536 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43046500 1946.7916 10477.3138 6936.3616 97.4465 -81474.4662 720.2037 0.0000 0.0000 24019.5003 -37276.8487 305.2429 -61296.3490 -37099.8430 309.9704 174.0891 200.5224 350088.7088 6.1248 5.2590 PRESSURE: 43047000 -563.648 -135.859 139.488 -135.859 -282.283 388.668 139.488 388.668 -136.745 GPRESSURE: 43047000 -605.737 -59.9454 278.22 -70.881 -166.378 300.208 -0.764828 300.7 -174.114 PRESSAVG: 43047000 -76.698 9.84068 -38.7398 9.84068 78.6352 13.003 -38.7398 13.003 7.37605 GPRESSAVG: 43047000 -75.9587 8.29845 -39.7814 7.90801 77.7777 13.7246 -38.9634 11.1622 5.90833 TIMING: 43047000 CPU: 42197.9, 0.00964002/step Wall: 42197.9, 0.00964002/step, 18.6186 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43047000 1864.6578 10406.7816 6889.4807 79.3974 -81439.5373 583.7021 0.0000 0.0000 24327.0536 -37288.4641 309.1514 -61615.5178 -37110.1126 308.8637 -327.5586 -315.4098 351257.6068 3.1044 2.5758 LDB: ============= START OF LOAD BALANCING ============== 42203 LDB: ============== END OF LOAD BALANCING =============== 42203 LDB: =============== DONE WITH MIGRATION ================ 42203 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42203.4 LDB: Largest compute 78 load 0.042877 is 13.0% of average load 0.330968 LDB: Average compute 0.012477 is 3.8% of average load 0.330968 LDB: TIME 42203.4 LOAD: AVG 0.330968 MAX 0.355714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42203.4 LOAD: AVG 0.330968 MAX 0.355714 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42203.4 LOAD: AVG 0.330968 MAX 0.350438 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42203.4 LDB: =============== DONE WITH MIGRATION ================ 42203.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43047500 -752.802 140.105 -184.31 140.105 85.6823 127.696 -184.31 127.696 168.644 GPRESSURE: 43047500 -626.301 54.7556 -185.897 356.798 -53.0151 76.297 -8.6272 182.227 259.603 PRESSAVG: 43047500 -17.4166 4.77525 -7.45869 4.77525 35.984 44.9574 -7.45869 44.9574 30.0498 GPRESSAVG: 43047500 -15.6667 7.59622 -8.13472 3.05565 36.7677 45.7293 -8.23905 47.0531 29.6401 TIMING: 43047500 CPU: 42202.7, 0.00961592/step Wall: 42202.7, 0.00961592/step, 18.5707 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43047500 1909.0606 10464.8241 6829.5235 94.8422 -81415.3213 520.3563 0.0000 0.0000 24132.5268 -37464.1877 306.6793 -61596.7145 -37293.3126 308.5129 -166.1587 -139.9045 350667.2817 16.2058 16.9137 PRESSURE: 43048000 265.811 152.475 189.667 152.475 405.899 164.118 189.667 164.118 326.966 GPRESSURE: 43048000 338.09 48.0766 165.997 138.428 342.757 96.6606 114.487 100.694 325.977 PRESSAVG: 43048000 -67.0443 -0.761876 -19.769 -0.761876 73.5397 47.5161 -19.769 47.5161 22.5241 GPRESSAVG: 43048000 -67.9981 -1.92699 -19.6516 -1.15596 72.7638 46.5175 -19.967 45.4558 23.5311 TIMING: 43048000 CPU: 42207.5, 0.0096552/step Wall: 42207.5, 0.0096552/step, 18.6453 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43048000 1824.8587 10423.5037 6939.4221 101.5372 -81534.8982 506.8696 0.0000 0.0000 24409.1850 -37329.5219 310.1951 -61738.7068 -37159.9751 307.9368 332.8922 335.6081 349075.5078 9.6732 9.4322 PRESSURE: 43048500 634.911 71.578 191.33 71.578 185.98 404.483 191.33 404.483 -83.8279 GPRESSURE: 43048500 659.32 228.685 23.7294 -17.9586 326.154 461.306 201.133 231.936 -210.407 PRESSAVG: 43048500 -40.3914 4.64122 36.4461 4.64122 39.5402 44.4987 36.4461 44.4987 5.82007 GPRESSAVG: 43048500 -40.2427 5.9163 35.171 5.96082 38.8689 43.8855 36.5733 46.238 4.98692 TIMING: 43048500 CPU: 42212.4, 0.00967225/step Wall: 42212.4, 0.00967225/step, 18.6768 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43048500 1905.0533 10342.8371 6905.8475 98.2452 -81898.6616 988.7790 0.0000 0.0000 24401.0017 -37256.8979 310.0911 -61657.8996 -37071.7099 308.7131 245.6877 258.3556 349340.5457 1.6563 1.2044 LDB: ============= START OF LOAD BALANCING ============== 42218.4 LDB: ============== END OF LOAD BALANCING =============== 42218.4 LDB: =============== DONE WITH MIGRATION ================ 42218.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42218.8 LDB: Largest compute 2466 load 0.041523 is 12.6% of average load 0.330128 LDB: Average compute 0.012443 is 3.8% of average load 0.330128 LDB: TIME 42218.8 LOAD: AVG 0.330128 MAX 0.354812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42218.8 LOAD: AVG 0.330128 MAX 0.354812 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42218.8 LOAD: AVG 0.330128 MAX 0.347227 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42218.8 LDB: =============== DONE WITH MIGRATION ================ 42218.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43049000 45.807 90.2767 -224.739 90.2767 -149.687 270.834 -224.739 270.834 464.452 GPRESSURE: 43049000 13.3907 112.382 -285.495 -56.2192 -88.861 127.33 -133.756 291.795 464.67 PRESSAVG: 43049000 22.7938 35.2288 -39.3421 35.2288 -11.0542 37.43 -39.3421 37.43 12.8794 GPRESSAVG: 43049000 24.7468 34.2469 -39.7769 34.758 -13.1391 38.6924 -38.7842 37.07 14.519 TIMING: 43049000 CPU: 42217.2, 0.00964559/step Wall: 42217.2, 0.00964559/step, 18.624 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43049000 1874.2614 10353.4167 6892.2056 86.4205 -81733.6482 809.1916 0.0000 0.0000 24554.2313 -37163.9212 312.0384 -61718.1525 -36989.5001 309.9923 120.1907 129.7332 351761.6131 8.2064 8.7089 PRESSURE: 43049500 -253.72 -223.892 345.223 -223.892 -360.215 -167.491 345.223 -167.491 -90.3681 GPRESSURE: 43049500 -215.722 -203.349 257.575 -237.448 -358.41 -107.227 312.736 -81.2497 -59.1445 PRESSAVG: 43049500 35.803 -13.7905 6.64389 -13.7905 -16.9139 -22.5292 6.64389 -22.5292 28.7681 GPRESSAVG: 43049500 35.954 -14.1999 8.29142 -14.261 -15.6873 -24.5032 6.48635 -23.2199 27.5482 TIMING: 43049500 CPU: 42222, 0.00966906/step Wall: 42222, 0.00966906/step, 18.668 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43049500 1912.6340 10339.9549 6900.2427 94.1294 -81271.3367 557.9741 0.0000 0.0000 24344.4015 -37122.0001 309.3718 -61466.4017 -36947.6456 309.9263 -234.7678 -211.0921 351159.3406 15.8857 15.9383 PRESSURE: 43050000 352.125 8.44288 -194.232 8.44288 239.185 5.66634 -194.232 5.66634 99.9463 GPRESSURE: 43050000 536.734 -39.8638 -154.379 146.371 154.168 -60.5173 -240.106 105.202 83.3307 PRESSAVG: 43050000 -6.20467 7.68679 17.2701 7.68679 9.31116 -0.532074 17.2701 -0.532074 17.2967 GPRESSAVG: 43050000 -4.7333 8.37743 17.8685 6.88101 10.1657 -0.042461 18.7047 -0.942777 17.9568 TIMING: 43050000 CPU: 42226.9, 0.00964475/step Wall: 42226.9, 0.00964475/step, 18.6197 hours remaining, 3939.058594 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: 43050000 1893.9483 10482.4576 6913.9090 90.1028 -81406.1843 547.4019 0.0000 0.0000 24158.7408 -37319.6240 307.0124 -61478.3647 -37150.7211 308.7245 230.4189 258.0776 349492.5494 6.8011 7.7964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43050000 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: 43050500 729.366 179.698 -274.674 179.698 386.462 -145.736 -274.674 -145.736 380.457 GPRESSURE: 43050500 698.782 216.897 -241.512 217.574 324.406 79.1908 -231.152 -33.6294 458.946 PRESSAVG: 43050500 22.1005 -5.23848 -5.82715 -5.23848 -43.1515 22.6479 -5.82715 22.6479 2.10704 GPRESSAVG: 43050500 21.6586 -4.83661 -6.91212 -4.82729 -43.2345 22.4496 -7.06033 21.7349 1.61544 TIMING: 43050500 CPU: 42231.7, 0.00969206/step Wall: 42231.7, 0.00969205/step, 18.7097 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43050500 1842.7406 10422.9998 6844.9689 78.0085 -81417.5888 728.3551 0.0000 0.0000 24394.1772 -37106.3387 310.0044 -61500.5158 -36921.3785 309.4191 498.7618 494.0446 350033.1375 -6.3147 -6.6535 LDB: ============= START OF LOAD BALANCING ============== 42233.9 LDB: ============== END OF LOAD BALANCING =============== 42233.9 LDB: =============== DONE WITH MIGRATION ================ 42233.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42234.3 LDB: Largest compute 77 load 0.043232 is 13.0% of average load 0.332052 LDB: Average compute 0.012446 is 3.7% of average load 0.332052 LDB: TIME 42234.3 LOAD: AVG 0.332052 MAX 0.360615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42234.3 LOAD: AVG 0.332052 MAX 0.360615 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42234.3 LOAD: AVG 0.332052 MAX 0.350848 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42234.3 LDB: =============== DONE WITH MIGRATION ================ 42234.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43051000 -482.001 39.0059 121.139 39.0059 170.631 -401.727 121.139 -401.727 -247.366 GPRESSURE: 43051000 -397.168 -27.9342 253.721 61.9854 79.2762 -323.095 200.9 -337.769 -176.469 PRESSAVG: 43051000 -27.6005 27.8945 -5.17319 27.8945 -27.2153 -1.65495 -5.17319 -1.65495 2.44311 GPRESSAVG: 43051000 -28.4814 28.5432 -5.52509 26.649 -28.9505 -0.265661 -4.07046 -1.40938 2.9371 TIMING: 43051000 CPU: 42236.6, 0.00973253/step Wall: 42236.6, 0.00973253/step, 18.7865 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43051000 1910.5063 10390.7607 6907.2983 100.0421 -81454.2546 702.9534 0.0000 0.0000 24251.8387 -37190.8552 308.1955 -61442.6939 -37016.6186 309.6998 -186.2454 -164.7870 350563.8047 -17.4575 -18.1649 PRESSURE: 43051500 -38.4417 -5.84372 -149.003 -5.84372 404.175 -159.906 -149.003 -159.906 441.463 GPRESSURE: 43051500 -13.1377 80.0996 -72.0085 51.2682 321.911 56.729 -189.207 -430.803 451.417 PRESSAVG: 43051500 -43.7832 -38.1407 29.4702 -38.1407 0.538124 10.4301 29.4702 10.4301 13.3478 GPRESSAVG: 43051500 -44.4946 -36.5616 27.8581 -39.7473 -1.44011 11.1335 29.1969 9.87032 11.6232 TIMING: 43051500 CPU: 42241.4, 0.00965822/step Wall: 42241.4, 0.00965822/step, 18.6417 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43051500 1911.2028 10264.7223 6839.6414 94.3754 -81411.4346 666.2303 0.0000 0.0000 24412.1336 -37223.1289 310.2326 -61635.2625 -37037.1402 310.3533 269.0653 253.3968 349027.7202 -9.9658 -11.4372 PRESSURE: 43052000 -247.328 -189.049 144.889 -189.049 37.9063 146.29 144.889 146.29 -313.274 GPRESSURE: 43052000 -337.216 -232.271 64.8222 -77.0705 -3.06155 272.957 70.0346 148.495 -156.879 PRESSAVG: 43052000 -25.7332 -6.05386 -57.5434 -6.05386 3.50069 14.3297 -57.5434 14.3297 -7.67552 GPRESSAVG: 43052000 -27.107 -3.77758 -58.9624 -6.7326 2.25617 12.5084 -57.404 15.7212 -7.58169 TIMING: 43052000 CPU: 42246.2, 0.00964924/step Wall: 42246.2, 0.00964924/step, 18.623 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43052000 1909.3713 10361.8504 6867.6820 94.3007 -81455.6761 618.5619 0.0000 0.0000 24275.9068 -37328.0030 308.5014 -61603.9098 -37151.6910 308.6091 -174.2318 -165.7189 350524.5971 -9.9693 -10.8108 LDB: ============= START OF LOAD BALANCING ============== 42249.4 LDB: ============== END OF LOAD BALANCING =============== 42249.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42249.4 LDB: ============= START OF LOAD BALANCING ============== 42249.8 LDB: Largest compute 77 load 0.040189 is 12.1% of average load 0.331319 LDB: Average compute 0.012454 is 3.8% of average load 0.331319 LDB: TIME 42249.8 LOAD: AVG 0.331319 MAX 0.357304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42249.8 LOAD: AVG 0.331319 MAX 0.357304 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42249.8 LOAD: AVG 0.331319 MAX 0.350425 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42249.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42249.8 PRESSURE: 43052500 380.963 175.592 -160.58 175.592 213.304 -266.445 -160.58 -266.445 -37.8017 GPRESSURE: 43052500 330.275 78.7818 -48.6728 58.7439 312.757 -289.519 -205.157 -375.779 -8.64504 PRESSAVG: 43052500 18.9613 -9.38186 -7.57148 -9.38186 -68.2342 -39.2324 -7.57148 -39.2324 4.10192 GPRESSAVG: 43052500 19.7475 -13.934 -6.86054 -9.01883 -67.6523 -42.3306 -9.2242 -37.8191 2.74611 TIMING: 43052500 CPU: 42251.1, 0.00970271/step Wall: 42251.1, 0.00970271/step, 18.7249 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43052500 1922.0828 10307.9870 6885.7137 90.0527 -81234.4664 563.8969 0.0000 0.0000 24581.4608 -36883.2724 312.3844 -61464.7332 -36711.8363 309.7766 185.4883 211.4623 350039.3829 -15.0570 -15.0529 PRESSURE: 43053000 -93.3871 -1.27059 430.16 -1.27059 104.627 -201.749 430.16 -201.749 -263.821 GPRESSURE: 43053000 16.433 -158.272 418.629 30.251 18.9576 -306.844 288.917 -30.3133 -226.308 PRESSAVG: 43053000 -13.3227 -5.80442 32.6298 -5.80442 46.5945 -32.1855 32.6298 -32.1855 27.5555 GPRESSAVG: 43053000 -11.1801 -4.87372 32.3374 -6.77525 46.2168 -30.1544 32.5747 -32.5506 28.4568 TIMING: 43053000 CPU: 42255.9, 0.00967884/step Wall: 42255.9, 0.00967884/step, 18.6775 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43053000 1954.5017 10367.8619 6929.7512 98.1676 -81515.1111 674.6969 0.0000 0.0000 24270.5926 -37219.5392 308.4338 -61490.1318 -37052.8898 309.5742 -84.1939 -63.6390 349814.4764 20.2758 21.1645 PRESSURE: 43053500 81.6016 -44.5891 338.948 -44.5891 -217.977 134.777 338.948 134.777 153.763 GPRESSURE: 43053500 103.243 -187.628 184.471 144.91 -217.372 163.848 367.932 144.903 228.209 PRESSAVG: 43053500 -32.9147 4.04884 7.76308 4.04884 -15.9192 -29.2364 7.76308 -29.2364 -14.4526 GPRESSAVG: 43053500 -32.4723 2.88526 8.01471 5.33314 -15.3271 -30.5065 7.26755 -28.8321 -16.0819 TIMING: 43053500 CPU: 42260.7, 0.00962671/step Wall: 42260.7, 0.00962671/step, 18.5755 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43053500 1884.4418 10325.5506 6899.9878 85.2654 -81175.1511 417.1417 0.0000 0.0000 24330.7908 -37231.9732 309.1989 -61562.7640 -37053.6552 309.4940 5.7961 38.0264 351158.2349 -21.0955 -21.2938 LDB: ============= START OF LOAD BALANCING ============== 42264.9 LDB: ============== END OF LOAD BALANCING =============== 42264.9 LDB: =============== DONE WITH MIGRATION ================ 42264.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42265.2 LDB: Largest compute 2514 load 0.043157 is 13.1% of average load 0.329985 LDB: Average compute 0.012481 is 3.8% of average load 0.329985 LDB: TIME 42265.2 LOAD: AVG 0.329985 MAX 0.355356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42265.3 LOAD: AVG 0.329985 MAX 0.355356 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42265.3 LOAD: AVG 0.329985 MAX 0.349574 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42265.3 LDB: =============== DONE WITH MIGRATION ================ 42265.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43054000 269.567 224.024 95.4444 224.024 158.412 352.232 95.4444 352.232 164.111 GPRESSURE: 43054000 251.394 51.9254 165.196 161.342 188.931 265.862 -43.7126 466.63 249.101 PRESSAVG: 43054000 -39.7229 -16.9652 -24.818 -16.9652 36.0933 -7.46347 -24.818 -7.46347 16.4599 GPRESSAVG: 43054000 -39.2807 -14.8441 -23.8496 -18.6408 38.0919 -7.46023 -25.5958 -6.78918 16.1237 TIMING: 43054000 CPU: 42265.6, 0.00968583/step Wall: 42265.6, 0.00968584/step, 18.6883 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43054000 1881.8594 10348.2412 6880.5421 89.8033 -81118.3674 572.4581 0.0000 0.0000 24525.3648 -36820.0985 311.6715 -61345.4633 -36644.9199 309.5764 197.3635 229.8082 351173.2802 4.2767 4.9783 PRESSURE: 43054500 -210.692 61.7372 -180.617 61.7372 26.5076 -271.642 -180.617 -271.642 -183.183 GPRESSURE: 43054500 -118.761 -86.9874 -157.448 181.17 68.4825 -339.095 -41.8488 -275.508 -231.693 PRESSAVG: 43054500 67.6038 25.7682 21.0477 25.7682 -51.9594 28.1688 21.0477 28.1688 -2.44163 GPRESSAVG: 43054500 66.5792 26.5141 20.6181 25.2611 -51.1244 27.3158 20.4913 29.0917 -1.30747 TIMING: 43054500 CPU: 42270.4, 0.00967175/step Wall: 42270.4, 0.00967175/step, 18.6598 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43054500 1898.0548 10437.9139 6917.1219 94.0305 -81194.5609 353.7785 0.0000 0.0000 24466.7206 -37026.9408 310.9263 -61493.6614 -36852.4365 310.7693 -122.4558 -93.9904 349453.5694 4.4009 4.7158 PRESSURE: 43055000 269.596 182.142 585.216 182.142 -437.356 -222.435 585.216 -222.435 146.241 GPRESSURE: 43055000 146.935 235.185 610.056 164.104 -307.214 -80.5877 507.337 -106.485 162.742 PRESSAVG: 43055000 -26.1061 17.6124 78.0358 17.6124 19.805 0.792415 78.0358 0.792415 0.21708 GPRESSAVG: 43055000 -27.472 18.4861 78.6978 18.5027 21.3254 3.05971 77.9873 -2.39193 0.508557 TIMING: 43055000 CPU: 42275.3, 0.00973803/step Wall: 42275.3, 0.00973803/step, 18.7863 hours remaining, 3939.058594 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: 43055000 1949.7935 10253.4146 6911.0057 100.7151 -81648.9785 667.1557 0.0000 0.0000 24700.0544 -37066.8395 313.8915 -61766.8939 -36891.6385 311.2690 -7.1733 0.8212 348282.7201 -2.0280 -1.8793 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 ============== 42280.4 LDB: ============== END OF LOAD BALANCING =============== 42280.4 LDB: =============== DONE WITH MIGRATION ================ 42280.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42280.8 LDB: Largest compute 107 load 0.045032 is 13.6% of average load 0.331605 LDB: Average compute 0.012488 is 3.8% of average load 0.331605 LDB: TIME 42280.8 LOAD: AVG 0.331605 MAX 0.357693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42280.8 LOAD: AVG 0.331605 MAX 0.357693 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42280.8 LOAD: AVG 0.331605 MAX 0.349728 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42280.8 LDB: =============== DONE WITH MIGRATION ================ 42280.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43055500 241.269 -19.8778 313.978 -19.8778 427.608 -65.4504 313.978 -65.4504 -356.593 GPRESSURE: 43055500 267.392 74.8518 261.44 -92.0561 354.789 -137.327 101.456 -185.075 -232.858 PRESSAVG: 43055500 29.7278 40.6767 -18.5572 40.6767 -0.689746 -30.0451 -18.5572 -30.0451 6.87959 GPRESSAVG: 43055500 31.2138 41.9087 -20.8827 39.1801 -2.82267 -31.8765 -17.6481 -28.4787 6.55906 TIMING: 43055500 CPU: 42280.1, 0.00973917/step Wall: 42280.1, 0.00973917/step, 18.7871 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43055500 1877.2170 10447.6806 6901.7130 96.5701 -81599.2703 630.0936 0.0000 0.0000 24464.0293 -37181.9666 310.8921 -61645.9959 -36998.3580 310.3358 104.0943 129.7741 349163.1855 11.9726 11.6501 PRESSURE: 43056000 357.55 -268.447 -124.581 -268.447 -463.258 2.96907 -124.581 2.96907 87.9593 GPRESSURE: 43056000 347.32 -260.419 53.0185 -103.054 -399.546 -35.178 -29.4551 -27.3769 77.5018 PRESSAVG: 43056000 0.298459 22.6568 -36.9655 22.6568 11.1651 -19.5837 -36.9655 -19.5837 19.6009 GPRESSAVG: 43056000 1.35091 20.6852 -35.0503 23.775 11.8559 -18.3459 -37.4303 -20.2198 20.3947 TIMING: 43056000 CPU: 42285, 0.00961848/step Wall: 42285, 0.00961848/step, 18.553 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43056000 1957.0134 10489.9991 6904.7400 98.8522 -81611.3545 473.8292 0.0000 0.0000 24374.2669 -37312.6537 309.7514 -61686.9205 -37142.2036 309.9663 -5.9165 8.4250 348580.2292 10.3548 11.2005 PRESSURE: 43056500 -618.918 307.67 101.112 307.67 0.690098 272.444 101.112 272.444 -462.878 GPRESSURE: 43056500 -531.626 2.54122 -33.245 331.051 10.6842 145.829 70.5107 56.4425 -473.996 PRESSAVG: 43056500 -24.0495 39.4659 38.6869 39.4659 15.1324 -38.8198 38.6869 -38.8198 -8.43704 GPRESSAVG: 43056500 -23.1445 35.7707 38.5488 38.4865 14.8276 -38.8736 39.074 -37.5261 -8.04313 TIMING: 43056500 CPU: 42289.8, 0.00962519/step Wall: 42289.8, 0.00962519/step, 18.5646 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43056500 1910.0149 10400.5885 6822.6048 76.3717 -81315.2725 386.5392 0.0000 0.0000 24405.1726 -37313.9810 310.1441 -61719.1535 -37126.0706 309.3833 -360.3686 -331.6459 349155.3083 -5.7847 -5.4534 LDB: ============= START OF LOAD BALANCING ============== 42295.8 LDB: ============== END OF LOAD BALANCING =============== 42295.8 LDB: =============== DONE WITH MIGRATION ================ 42295.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42296.2 LDB: Largest compute 2514 load 0.040091 is 12.2% of average load 0.329882 LDB: Average compute 0.012495 is 3.8% of average load 0.329882 LDB: TIME 42296.2 LOAD: AVG 0.329882 MAX 0.351146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42296.2 LOAD: AVG 0.329882 MAX 0.351146 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42296.2 LOAD: AVG 0.329882 MAX 0.34896 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42296.2 LDB: =============== DONE WITH MIGRATION ================ 42296.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43057000 279.534 -190.541 -143.137 -190.541 -6.38871 291.068 -143.137 291.068 -92.7099 GPRESSURE: 43057000 365.485 -32.7647 -138.608 -1.54977 -135.27 172.645 -68.8396 224.665 -4.55498 PRESSAVG: 43057000 -1.95245 -42.5355 35.7113 -42.5355 -49.3351 -8.86435 35.7113 -8.86435 11.9995 GPRESSAVG: 43057000 -0.525421 -41.3167 37.3068 -41.0063 -48.8598 -9.31291 37.3056 -9.70692 12.2452 TIMING: 43057000 CPU: 42294.6, 0.00962013/step Wall: 42294.6, 0.00962013/step, 18.5535 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43057000 1896.3268 10371.3626 6925.4893 93.1561 -81584.0732 626.7769 0.0000 0.0000 24404.6641 -37266.2973 310.1376 -61670.9614 -37092.9273 309.1854 60.1452 75.2199 349112.7348 -13.0960 -12.3800 PRESSURE: 43057500 -345.163 -241.161 345.156 -241.161 351.111 170.513 345.156 170.513 -305.719 GPRESSURE: 43057500 -232.973 -281.968 252.553 -166.869 224.157 164.149 305.645 103.3 -281.351 PRESSAVG: 43057500 -37.6103 21.0829 -6.10208 21.0829 39.2271 -38.5384 -6.10208 -38.5384 9.55898 GPRESSAVG: 43057500 -38.4594 21.4906 -8.39722 21.2517 39.646 -37.8981 -4.53442 -37.8143 9.76613 TIMING: 43057500 CPU: 42299.4, 0.00962172/step Wall: 42299.4, 0.00962172/step, 18.5552 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43057500 1910.3712 10401.6091 6942.0381 81.9219 -81327.6484 478.6621 0.0000 0.0000 24276.6044 -37236.4415 308.5102 -61513.0459 -37067.7692 309.8794 -99.9234 -96.7222 348904.1168 3.7253 3.6509 PRESSURE: 43058000 -14.0606 -138.88 -27.8979 -138.88 381.026 -98.6605 -27.8979 -98.6605 151.374 GPRESSURE: 43058000 69.9446 -53.4225 -59.9991 -79.7329 309.668 -47.5459 -54.4425 61.2536 162.636 PRESSAVG: 43058000 -23.9592 -41.4007 13.5374 -41.4007 25.6299 -23.5279 13.5374 -23.5279 -4.77609 GPRESSAVG: 43058000 -24.1821 -41.1814 13.1904 -40.9689 26.6229 -26.1829 12.0486 -21.406 -4.71599 TIMING: 43058000 CPU: 42304.2, 0.00967421/step Wall: 42304.2, 0.00967421/step, 18.6551 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43058000 1921.5160 10343.7235 6846.1332 78.5695 -81615.8710 768.6497 0.0000 0.0000 24153.9485 -37503.3306 306.9515 -61657.2792 -37332.8943 309.6900 172.7798 180.7497 350053.6006 -1.0351 -0.7584 PRESSURE: 43058500 362.776 282.083 -8.86444 282.083 -162.4 7.64426 -8.86444 7.64426 138.177 GPRESSURE: 43058500 409.766 358.46 -54.7648 133.358 -287.505 -47.062 36.8769 42.2935 204.928 PRESSAVG: 43058500 -39.0646 14.8319 -49.2522 14.8319 66.9572 8.79782 -49.2522 8.79782 -26.69 GPRESSAVG: 43058500 -38.1248 14.7352 -48.1924 16.0984 66.6233 9.26997 -46.0519 6.04731 -27.3582 TIMING: 43058500 CPU: 42309, 0.00963778/step Wall: 42309, 0.00963778/step, 18.5835 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43058500 1876.5161 10420.6716 6833.5252 93.8384 -81689.4617 563.3154 0.0000 0.0000 24454.9754 -37446.6196 310.7770 -61901.5950 -37274.3184 308.1724 112.8511 109.0631 348375.8469 0.4009 0.3801 LDB: ============= START OF LOAD BALANCING ============== 42311.2 LDB: ============== END OF LOAD BALANCING =============== 42311.2 LDB: =============== DONE WITH MIGRATION ================ 42311.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42311.6 LDB: Largest compute 107 load 0.041471 is 12.5% of average load 0.330931 LDB: Average compute 0.012488 is 3.8% of average load 0.330931 LDB: TIME 42311.6 LOAD: AVG 0.330931 MAX 0.352949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42311.6 LOAD: AVG 0.330931 MAX 0.352949 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42311.6 LOAD: AVG 0.330931 MAX 0.350071 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42311.6 LDB: =============== DONE WITH MIGRATION ================ 42311.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43059000 -907.15 62.3353 -164.947 62.3353 -138.727 -46.4077 -164.947 -46.4077 -45.9263 GPRESSURE: 43059000 -702.727 154.291 -163.247 138.594 -244.982 -299.646 49.1563 -112.384 -112.101 PRESSAVG: 43059000 -6.46432 3.75134 -12.3056 3.75134 -17.6356 15.4693 -12.3056 15.4693 -32.7581 GPRESSAVG: 43059000 -7.30953 3.27628 -13.3531 4.74095 -17.274 15.29 -13.485 14.7879 -32.0868 TIMING: 43059000 CPU: 42313.9, 0.00963032/step Wall: 42313.9, 0.00963032/step, 18.5678 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43059000 1886.8103 10384.7441 6872.5386 84.0212 -81590.4265 555.6647 0.0000 0.0000 24414.5090 -37392.1385 310.2628 -61806.6476 -37210.7245 308.6015 -363.9347 -353.2701 350414.3845 -18.9527 -18.8901 PRESSURE: 43059500 -195.888 168.386 -324.885 168.386 -190.058 -49.4158 -324.885 -49.4158 -170.5 GPRESSURE: 43059500 -309.331 -29.0471 -343.714 84.4453 -31.413 -109.06 -417.046 -171.868 -162.778 PRESSAVG: 43059500 6.2249 60.8507 -66.2421 60.8507 6.54478 -48.3321 -66.2421 -48.3321 11.1268 GPRESSAVG: 43059500 4.86502 58.9136 -65.1953 62.9236 6.78001 -49.142 -68.3907 -46.5823 9.62433 TIMING: 43059500 CPU: 42318.7, 0.00962789/step Wall: 42318.7, 0.00962789/step, 18.5618 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43059500 1879.5955 10343.7595 6867.5985 95.5206 -81482.4895 415.8202 0.0000 0.0000 24431.6545 -37448.5407 310.4806 -61880.1952 -37275.9775 308.5169 -185.4817 -167.8407 349307.8583 7.9655 7.0898 PRESSURE: 43060000 -0.887888 4.03881 -221.576 4.03881 70.5777 57.6957 -221.576 57.6957 335.791 GPRESSURE: 43060000 62.2345 -56.0895 -103.768 -174.306 160.381 239.414 -372.089 59.3543 266.953 PRESSAVG: 43060000 50.458 43.1322 -28.8598 43.1322 -54.5559 4.43478 -28.8598 4.43478 -24.474 GPRESSAVG: 43060000 50.1739 42.7271 -28.4577 40.1653 -55.1323 5.85923 -27.8197 4.67185 -25.6743 TIMING: 43060000 CPU: 42323.5, 0.00965749/step Wall: 42323.5, 0.00965749/step, 18.6175 hours remaining, 3939.058594 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: 43060000 1898.2277 10290.8693 6918.2615 79.4668 -81636.7913 660.0368 0.0000 0.0000 24575.7723 -37214.1570 312.3121 -61789.9292 -37027.9910 309.0817 135.1603 163.1895 348992.5066 -9.5240 -10.2109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43060000 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 LDB: ============= START OF LOAD BALANCING ============== 42326.7 LDB: ============== END OF LOAD BALANCING =============== 42326.7 LDB: =============== DONE WITH MIGRATION ================ 42326.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42327.1 LDB: Largest compute 98 load 0.042074 is 12.7% of average load 0.331354 LDB: Average compute 0.012502 is 3.8% of average load 0.331354 LDB: TIME 42327.1 LOAD: AVG 0.331354 MAX 0.352256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42327.1 LOAD: AVG 0.331354 MAX 0.352256 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42327.1 LOAD: AVG 0.331354 MAX 0.350591 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42327.1 LDB: =============== DONE WITH MIGRATION ================ 42327.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43060500 -236.34 -287.105 -45.1299 -287.105 -244.606 -51.7741 -45.1299 -51.7741 -550.64 GPRESSURE: 43060500 -211.412 -316.874 -57.8321 -133.597 -262.397 -19.9778 92.1877 -54.3868 -493.381 PRESSAVG: 43060500 -24.0128 11.7183 -13.9964 11.7183 -1.27807 -68.0311 -13.9964 -68.0311 35.4642 GPRESSAVG: 43060500 -22.8737 10.6929 -13.4981 14.6368 -1.16294 -68.0342 -12.5961 -66.8646 35.5502 TIMING: 43060500 CPU: 42328.4, 0.00982097/step Wall: 42328.4, 0.00982097/step, 18.9313 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43060500 1985.8295 10453.5611 6921.6964 90.1049 -81147.0447 458.0027 0.0000 0.0000 24250.5310 -36987.3190 308.1789 -61237.8500 -36810.2917 310.1296 -343.8622 -322.3966 350043.5773 3.3911 3.8378 PRESSURE: 43061000 -382.471 -63.5962 -55.3001 -63.5962 -379.247 -71.4261 -55.3001 -71.4261 178.751 GPRESSURE: 43061000 -291.768 61.9085 17.1473 72.0574 -341.59 25.8088 -30.9596 -27.3975 146.944 PRESSAVG: 43061000 -43.516 -10.7438 -41.2022 -10.7438 43.4052 26.4036 -41.2022 26.4036 16.9303 GPRESSAVG: 43061000 -44.1408 -9.32392 -40.2428 -10.2309 42.2719 25.9081 -42.1822 28.2054 17.7986 TIMING: 43061000 CPU: 42333.2, 0.00960628/step Wall: 42333.2, 0.00960628/step, 18.5161 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43061000 1930.3027 10498.4861 6910.4016 89.5980 -81506.4654 540.1268 0.0000 0.0000 24355.8117 -37181.7385 309.5168 -61537.5502 -37011.1400 309.5235 -194.3225 -162.1381 349321.1069 5.6065 5.3099 PRESSURE: 43061500 525.503 151.532 -355.09 151.532 529.075 -323.195 -355.09 -323.195 -98.0573 GPRESSURE: 43061500 664.314 268.255 -328.877 68.2102 578.444 -399.919 -415.277 -416.904 -243.899 PRESSAVG: 43061500 -21.0418 6.90695 11.3404 6.90695 86.8388 -11.0424 11.3404 -11.0424 13.6984 GPRESSAVG: 43061500 -20.4432 9.17058 11.3542 5.73647 87.8673 -11.8798 10.4746 -13.4484 13.8329 TIMING: 43061500 CPU: 42338, 0.00961045/step Wall: 42338, 0.00961045/step, 18.5228 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43061500 1903.1768 10489.9154 6921.5627 97.5554 -81371.1544 653.6090 0.0000 0.0000 24461.4369 -36843.8981 310.8591 -61305.3350 -36659.5028 311.0497 318.8400 332.9530 349905.4845 26.4985 27.0857 LDB: ============= START OF LOAD BALANCING ============== 42342.1 LDB: ============== END OF LOAD BALANCING =============== 42342.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42342.1 LDB: ============= START OF LOAD BALANCING ============== 42342.5 LDB: Largest compute 119 load 0.041030 is 12.4% of average load 0.331607 LDB: Average compute 0.012483 is 3.8% of average load 0.331607 LDB: TIME 42342.5 LOAD: AVG 0.331607 MAX 0.351051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42342.5 LOAD: AVG 0.331607 MAX 0.351051 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42342.5 LOAD: AVG 0.331607 MAX 0.351051 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42342.5 LDB: =============== DONE WITH MIGRATION ================ 42342.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43062000 199.348 -125.354 -21.604 -125.354 433.92 -332.01 -21.604 -332.01 29.5966 GPRESSURE: 43062000 343.092 -65.0908 -12.6877 -72.8526 350.266 -299.063 172.739 -239.09 43.4007 PRESSAVG: 43062000 -6.32478 25.8266 40.0548 25.8266 41.4955 39.3222 40.0548 39.3222 -12.382 GPRESSAVG: 43062000 -8.05167 23.0856 39.644 27.2986 39.4492 38.7125 41.3284 39.7663 -12.1203 TIMING: 43062000 CPU: 42342.8, 0.00963563/step Wall: 42342.8, 0.00963563/step, 18.57 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43062000 1905.3161 10366.2783 6860.4951 88.8318 -81344.0538 671.6459 0.0000 0.0000 24539.7386 -36911.7480 311.8542 -61451.4866 -36734.2703 311.3390 220.9549 245.5863 349914.4030 7.5963 6.4258 PRESSURE: 43062500 -294.638 14.6444 -103.904 14.6444 352.078 -57.067 -103.904 -57.067 -73.4646 GPRESSURE: 43062500 -210.346 -38.2808 -144.988 -72.5619 351.564 23.3988 -115.793 -56.95 -178.449 PRESSAVG: 43062500 1.02896 -19.0208 -11.872 -19.0208 33.7579 31.4869 -11.872 31.4869 -1.21605 GPRESSAVG: 43062500 1.60808 -18.368 -11.0559 -21.314 33.0215 31.6542 -12.6068 33.987 0.0676474 TIMING: 43062500 CPU: 42347.6, 0.00961193/step Wall: 42347.6, 0.00961193/step, 18.523 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43062500 1901.0793 10427.3685 6904.2135 92.0815 -81533.2774 621.4195 0.0000 0.0000 24287.9700 -37299.1451 308.6547 -61587.1151 -37123.6342 310.1518 -5.3417 -12.4104 349038.7385 11.1903 11.5657 PRESSURE: 43063000 30.1806 -67.0074 84.894 -67.0074 400.281 -357.134 84.894 -357.134 290.216 GPRESSURE: 43063000 98.967 -26.3053 26.6816 16.1093 502.424 -319.934 -18.1589 -378.353 191.988 PRESSAVG: 43063000 -16.4559 9.70681 4.29497 9.70681 12.5883 -27.4154 4.29497 -27.4154 -25.1148 GPRESSAVG: 43063000 -16.6454 9.46746 1.85851 10.2758 11.7959 -28.6921 5.26807 -29.4122 -24.3088 TIMING: 43063000 CPU: 42352.5, 0.00961775/step Wall: 42352.5, 0.00961775/step, 18.5329 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43063000 1882.9637 10432.6871 6912.8403 98.1258 -81473.5956 710.9618 0.0000 0.0000 24337.6995 -37098.3173 309.2867 -61436.0168 -36919.6866 309.5008 240.2260 264.4597 350430.7104 -9.6608 -9.7194 LDB: ============= START OF LOAD BALANCING ============== 42357.5 LDB: ============== END OF LOAD BALANCING =============== 42357.5 LDB: =============== DONE WITH MIGRATION ================ 42357.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42357.9 LDB: Largest compute 78 load 0.042051 is 12.8% of average load 0.327995 LDB: Average compute 0.012445 is 3.8% of average load 0.327995 LDB: TIME 42357.9 LOAD: AVG 0.327995 MAX 0.352185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42357.9 LOAD: AVG 0.327995 MAX 0.352185 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42357.9 LOAD: AVG 0.327995 MAX 0.347285 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42357.9 LDB: =============== DONE WITH MIGRATION ================ 42357.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43063500 -186.697 578.829 -10.9785 578.829 73.686 297.989 -10.9785 297.989 -136.676 GPRESSURE: 43063500 -222.99 446.859 -60.2967 528.216 34.529 250.135 -59.1012 38.6797 -5.91721 PRESSAVG: 43063500 31.5049 -12.2621 -85.7949 -12.2621 -23.4935 -40.7529 -85.7949 -40.7529 -27.8518 GPRESSAVG: 43063500 32.4258 -14.1408 -86.5188 -13.9158 -24.7943 -42.2628 -84.3486 -41.6813 -27.1255 TIMING: 43063500 CPU: 42357.2, 0.00957756/step Wall: 42357.2, 0.00957756/step, 18.4541 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43063500 1883.4675 10315.3242 6935.1215 94.9790 -81397.3879 566.8112 0.0000 0.0000 24416.6465 -37185.0379 310.2899 -61601.6844 -37004.5089 308.9864 -83.2289 -64.7928 351764.3447 -6.6135 -6.4980 PRESSURE: 43064000 238.702 -367.83 -334.706 -367.83 276.785 532.499 -334.706 532.499 398.077 GPRESSURE: 43064000 214.403 -287.391 -403.908 -288.768 192.673 674.796 -220.256 248.653 486.579 PRESSAVG: 43064000 -29.3428 -2.96737 -38.0595 -2.96737 -19.4953 18.5372 -38.0595 18.5372 -18.3381 GPRESSAVG: 43064000 -31.3513 -3.65889 -38.4073 -2.83599 -19.17 19.4436 -35.6293 17.0105 -17.0853 TIMING: 43064000 CPU: 42362, 0.00955989/step Wall: 42362, 0.00955989/step, 18.4187 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43064000 1916.5994 10420.3517 6814.0298 92.2473 -81580.4802 859.4311 0.0000 0.0000 24322.1252 -37155.6956 309.0887 -61477.8209 -36981.2686 309.0640 304.5211 297.8850 349575.0181 -22.3921 -22.5355 PRESSURE: 43064500 -107.807 -34.5449 -157.125 -34.5449 28.9127 -95.7562 -157.125 -95.7562 -119.287 GPRESSURE: 43064500 -96.2036 10.7672 -124.781 -93.6465 91.4262 -171.34 -159.48 -20.1539 -133.932 PRESSAVG: 43064500 -23.3957 16.9871 16.5781 16.9871 -35.7947 68.8693 16.5781 68.8693 6.82191 GPRESSAVG: 43064500 -22.9456 16.9493 19.6943 16.2792 -35.7546 66.8403 15.6765 70.6503 6.25087 TIMING: 43064500 CPU: 42366.8, 0.00960456/step Wall: 42366.8, 0.00960456/step, 18.5035 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43064500 1923.7629 10341.3682 6849.3157 88.7578 -81378.4739 544.9732 0.0000 0.0000 24518.8026 -37111.4935 311.5881 -61630.2961 -36932.0278 310.4101 -66.0604 -46.2363 350836.4472 -17.4562 -17.4831 LDB: ============= START OF LOAD BALANCING ============== 42372.8 LDB: ============== END OF LOAD BALANCING =============== 42372.8 LDB: =============== DONE WITH MIGRATION ================ 42372.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42373.2 LDB: Largest compute 77 load 0.045014 is 13.6% of average load 0.331024 LDB: Average compute 0.012479 is 3.8% of average load 0.331024 LDB: TIME 42373.2 LOAD: AVG 0.331024 MAX 0.353507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42373.2 LOAD: AVG 0.331024 MAX 0.353507 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42373.2 LOAD: AVG 0.331024 MAX 0.350255 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42373.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42373.2 PRESSURE: 43065000 -153.658 -106.71 -119.977 -106.71 375.742 262.415 -119.977 262.415 -13.387 GPRESSURE: 43065000 -204.56 -181.627 -128.869 -3.49362 446.254 192.279 -362.282 320.313 4.64125 PRESSAVG: 43065000 30.1805 2.51403 33.087 2.51403 -26.3205 -9.35107 33.087 -9.35107 -2.04448 GPRESSAVG: 43065000 30.785 4.90566 33.7419 2.18409 -26.4598 -10.2758 32.254 -8.18669 -0.805358 TIMING: 43065000 CPU: 42371.6, 0.00960782/step Wall: 42371.6, 0.00960782/step, 18.5084 hours remaining, 3939.058594 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: 43065000 1911.8781 10443.9595 6900.8924 87.2428 -81172.2933 365.7764 0.0000 0.0000 24436.3950 -37026.1491 310.5409 -61462.5441 -36853.3900 310.4719 69.5657 82.1116 349867.1046 0.6052 1.1733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43065000 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: 43065500 -124.633 13.3385 476.397 13.3385 -618.258 -297.386 476.397 -297.386 -647.54 GPRESSURE: 43065500 -102.297 -64.8601 483.035 147.29 -591.807 -130.973 381.476 -344.682 -660.624 PRESSAVG: 43065500 -45.9144 -14.2435 -57.8611 -14.2435 33.3255 -54.2329 -57.8611 -54.2329 39.3917 GPRESSAVG: 43065500 -45.5315 -16.7157 -58.4876 -15.2765 33.72 -55.0466 -57.7598 -55.5034 38.7226 TIMING: 43065500 CPU: 42376.4, 0.00960618/step Wall: 42376.4, 0.00960618/step, 18.5039 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43065500 1941.4009 10375.3756 6883.5481 84.4949 -81023.7480 323.7465 0.0000 0.0000 24165.9136 -37249.2685 307.1036 -61415.1821 -37057.3924 310.2374 -463.4769 -451.5760 351141.0972 8.9343 8.9704 PRESSURE: 43066000 -110.612 -302.105 -139.103 -302.105 0.816883 -240.459 -139.103 -240.459 81.9133 GPRESSURE: 43066000 -49.8326 -165.844 -197.07 -268.827 103.181 -238.997 -66.3478 -449.026 14.2079 PRESSAVG: 43066000 -7.40223 -12.0066 54.1872 -12.0066 12.8242 4.87404 54.1872 4.87404 28.6551 GPRESSAVG: 43066000 -6.50786 -12.3374 54.6676 -13.9767 11.7806 4.30082 53.5569 5.22222 27.5811 TIMING: 43066000 CPU: 42381.2, 0.00955561/step Wall: 42381.2, 0.00955561/step, 18.4052 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43066000 1916.2169 10413.6529 6853.0038 89.7203 -81571.1493 726.8886 0.0000 0.0000 24538.8259 -37032.8409 311.8426 -61571.6668 -36854.5430 309.7525 -9.2939 22.5189 350408.3851 11.3590 10.9513 PRESSURE: 43066500 513.889 -221.541 -226.292 -221.541 178.195 -221.143 -226.292 -221.143 -312.648 GPRESSURE: 43066500 476.178 -248.885 -318.795 -272.372 217.632 -166.972 -248.875 -117.873 -226.423 PRESSAVG: 43066500 -45.5456 49.8543 -36.0442 49.8543 43.3214 5.06463 -36.0442 5.06463 -10.2238 GPRESSAVG: 43066500 -45.5352 51.6581 -36.407 48.7378 43.0219 4.41087 -34.9763 5.02987 -8.97175 TIMING: 43066500 CPU: 42386, 0.00953605/step Wall: 42386, 0.00953605/step, 18.3662 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43066500 1897.5008 10362.2110 6888.2776 91.9979 -81502.1628 759.3937 0.0000 0.0000 24261.5470 -37241.2348 308.3189 -61502.7818 -37068.8305 309.3930 126.4786 155.7957 350750.4563 -4.1493 -3.8284 LDB: ============= START OF LOAD BALANCING ============== 42388.2 LDB: ============== END OF LOAD BALANCING =============== 42388.2 LDB: =============== DONE WITH MIGRATION ================ 42388.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42388.5 LDB: Largest compute 77 load 0.041560 is 12.6% of average load 0.330226 LDB: Average compute 0.012461 is 3.8% of average load 0.330226 LDB: TIME 42388.5 LOAD: AVG 0.330226 MAX 0.35557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42388.6 LOAD: AVG 0.330226 MAX 0.35557 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42388.6 LOAD: AVG 0.330226 MAX 0.349674 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42388.6 LDB: =============== DONE WITH MIGRATION ================ 42388.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43067000 -748.914 -0.512311 13.5216 -0.512311 234.132 -25.13 13.5216 -25.13 -289.617 GPRESSURE: 43067000 -660.715 -48.9352 115.672 -25.7966 96.3057 -265.727 115.456 -92.4133 -110.242 PRESSAVG: 43067000 -49.6024 -35.143 24.4998 -35.143 67.6078 -28.9157 24.4998 -28.9157 8.03319 GPRESSAVG: 43067000 -48.6613 -34.4502 26.1598 -36.4391 65.8927 -30.5163 24.8828 -31.4761 8.82401 TIMING: 43067000 CPU: 42390.8, 0.00957713/step Wall: 42390.8, 0.00957713/step, 18.4439 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43067000 1942.2994 10504.0732 6877.3787 82.4187 -81361.1785 659.7906 0.0000 0.0000 24449.9025 -36845.3154 310.7125 -61295.2179 -36673.1702 309.4988 -268.1327 -224.8841 350426.8719 8.6795 8.6851 PRESSURE: 43067500 164.509 130.65 -19.7734 130.65 -417.766 -432.416 -19.7734 -432.416 198.685 GPRESSURE: 43067500 102.506 -36.2997 -14.4084 -21.7436 -184.278 -510.413 -153.678 -97.0651 133.849 PRESSAVG: 43067500 30.3147 15.8767 -2.50591 15.8767 12.8754 40.2343 -2.50591 40.2343 -11.0758 GPRESSAVG: 43067500 30.9728 15.0418 -4.99714 14.4581 13.236 39.8582 -2.36587 41.0129 -10.6863 TIMING: 43067500 CPU: 42395.6, 0.00961958/step Wall: 42395.6, 0.00961957/step, 18.5244 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43067500 1854.3089 10459.0705 6925.5726 88.8921 -81370.9173 575.3222 0.0000 0.0000 24468.9119 -36998.8392 310.9541 -61467.7510 -36817.5748 310.4781 -18.1907 17.3589 349206.4660 10.7048 11.1742 PRESSURE: 43068000 -421.558 -249.932 39.2476 -249.932 64.9093 296.508 39.2476 296.508 -250.393 GPRESSURE: 43068000 -525.09 -290.262 -30.508 -17.2611 38.4463 216.721 9.38262 271.656 -54.1225 PRESSAVG: 43068000 -38.151 18.649 10.2354 18.649 -37.4328 4.91084 10.2354 4.91084 0.432783 GPRESSAVG: 43068000 -38.3975 19.6751 12.226 20.2249 -38.1877 4.21591 8.57603 4.3072 0.900884 TIMING: 43068000 CPU: 42400.4, 0.00961673/step Wall: 42400.4, 0.00961674/step, 18.5176 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43068000 1857.2549 10535.3406 6831.4272 94.8006 -81396.5658 437.8253 0.0000 0.0000 24368.1613 -37271.7558 309.6738 -61639.9171 -37097.7418 310.1696 -202.3472 -180.2555 349462.0001 -25.0504 -25.2281 LDB: ============= START OF LOAD BALANCING ============== 42403.5 LDB: ============== END OF LOAD BALANCING =============== 42403.5 LDB: =============== DONE WITH MIGRATION ================ 42403.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42403.9 LDB: Largest compute 78 load 0.040849 is 12.3% of average load 0.331120 LDB: Average compute 0.012496 is 3.8% of average load 0.331120 LDB: TIME 42403.9 LOAD: AVG 0.33112 MAX 0.356144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42403.9 LOAD: AVG 0.33112 MAX 0.356144 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42403.9 LOAD: AVG 0.33112 MAX 0.350009 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42403.9 LDB: =============== DONE WITH MIGRATION ================ 42403.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43068500 -336.245 -235.573 -13.123 -235.573 -168.088 121.26 -13.123 121.26 343.279 GPRESSURE: 43068500 -246.886 -207.002 15.0903 -236.604 -300.216 -21.4006 185.116 90.211 451.486 PRESSAVG: 43068500 25.1822 -33.8052 18.5547 -33.8052 -13.9553 42.6124 18.5547 42.6124 -10.7888 GPRESSAVG: 43068500 26.615 -34.5916 18.2411 -34.548 -12.4842 42.7217 19.3558 42.7496 -12.1416 TIMING: 43068500 CPU: 42405.2, 0.00958956/step Wall: 42405.2, 0.00958956/step, 18.4639 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43068500 1863.7917 10503.6699 6859.5028 83.9873 -81435.2405 546.0847 0.0000 0.0000 24424.1023 -37154.1018 310.3847 -61578.2041 -36974.5642 309.6788 -53.6845 -31.8721 350299.9931 0.1460 0.6631 PRESSURE: 43069000 -197.404 -81.125 -255.897 -81.125 181.2 -216.97 -255.897 -216.97 -488.558 GPRESSURE: 43069000 -114.022 -127.93 -154.906 -191.426 54.4919 -283.108 -330.224 -243.859 -348.215 PRESSAVG: 43069000 -14.6467 -51.8242 45.1832 -51.8242 59.1612 53.7223 45.1832 53.7223 23.1961 GPRESSAVG: 43069000 -14.3846 -50.5681 44.1017 -50.9362 57.8211 53.709 42.1995 53.5883 24.1199 TIMING: 43069000 CPU: 42410, 0.009599/step Wall: 42410, 0.009599/step, 18.4807 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43069000 1978.3286 10470.0547 6886.0444 86.3218 -81693.6242 677.9444 0.0000 0.0000 24609.6299 -36985.3003 312.7424 -61594.9302 -36812.3459 309.7248 -168.2539 -135.9153 349817.2723 22.5702 22.5188 PRESSURE: 43069500 406.19 323.541 -267.63 323.541 189.521 222.413 -267.63 222.413 650.245 GPRESSURE: 43069500 373.276 271.665 -226.755 272.239 400.061 291.789 -48.244 -52.4554 552.303 PRESSAVG: 43069500 9.1928 0.214618 -14.8189 0.214618 34.3564 10.5627 -14.8189 10.5627 -11.5301 GPRESSAVG: 43069500 8.06385 -1.36305 -15.2694 -2.10892 35.0288 11.6494 -15.0031 10.712 -10.7715 TIMING: 43069500 CPU: 42414.8, 0.0096849/step Wall: 42414.8, 0.0096849/step, 18.6448 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43069500 1923.9491 10465.9506 6937.0572 95.5591 -81680.4400 784.2668 0.0000 0.0000 24472.5972 -37001.0601 311.0010 -61473.6574 -36825.6467 310.9704 415.3187 441.8799 349056.7559 10.6731 10.7737 LDB: ============= START OF LOAD BALANCING ============== 42418.9 LDB: ============== END OF LOAD BALANCING =============== 42418.9 LDB: =============== DONE WITH MIGRATION ================ 42418.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42419.3 LDB: Largest compute 78 load 0.041857 is 12.7% of average load 0.330297 LDB: Average compute 0.012460 is 3.8% of average load 0.330297 LDB: TIME 42419.3 LOAD: AVG 0.330297 MAX 0.364262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42419.3 LOAD: AVG 0.330297 MAX 0.364262 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42419.3 LOAD: AVG 0.330297 MAX 0.348697 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42419.3 LDB: =============== DONE WITH MIGRATION ================ 42419.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43070000 25.2721 -132.67 13.5465 -132.67 63.9881 232.801 13.5465 232.801 642.502 GPRESSURE: 43070000 19.4562 -78.8307 113.293 -129.312 130.745 193.626 131.603 311.605 688.918 PRESSAVG: 43070000 -27.3089 40.2629 3.90309 40.2629 -23.0505 22.9741 3.90309 22.9741 -10.3127 GPRESSAVG: 43070000 -28.019 40.2015 6.20334 40.221 -20.41 25.0021 4.8612 21.0949 -10.9237 TIMING: 43070000 CPU: 42419.6, 0.00961276/step Wall: 42419.6, 0.00961276/step, 18.5046 hours remaining, 3939.058594 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: 43070000 1935.9836 10452.2035 6910.2217 86.8355 -81224.2570 582.1908 0.0000 0.0000 24608.7769 -36648.0450 312.7315 -61256.8219 -36471.1598 311.1620 243.9208 279.7064 350451.8435 -20.2240 -19.7842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43070000 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: 43070500 555.974 -33.061 121.681 -33.061 318.375 -63.0906 121.681 -63.0906 -318.491 GPRESSURE: 43070500 621.078 66.6985 123.024 90.9063 299.321 81.3374 175.974 -151.489 -221.433 PRESSAVG: 43070500 9.27902 -9.51345 27.6086 -9.51345 6.59314 66.5133 27.6086 66.5133 29.1083 GPRESSAVG: 43070500 7.83934 -10.4789 29.3306 -9.89482 7.81443 67.5366 28.5491 64.3807 29.9873 TIMING: 43070500 CPU: 42424.5, 0.00983926/step Wall: 42424.5, 0.00983926/step, 18.9392 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43070500 1948.4125 10498.0093 6888.8651 90.7698 -80944.0731 587.6660 0.0000 0.0000 24371.8508 -36558.4995 309.7207 -60930.3504 -36384.4086 312.8692 185.2859 232.9888 350248.5151 14.9935 15.2137 PRESSURE: 43071000 419.504 -376.949 -82.2632 -376.949 411.974 316.766 -82.2632 316.766 -545.882 GPRESSURE: 43071000 645.305 -399.066 127.525 -160.346 377.098 396.639 12.5088 314.351 -675.774 PRESSAVG: 43071000 -66.7421 -17.7384 63.5049 -17.7384 3.60054 7.66911 63.5049 7.66911 7.9247 GPRESSAVG: 43071000 -64.8624 -19.0969 63.1457 -17.2208 2.25118 7.05467 61.2467 8.57448 7.12071 TIMING: 43071000 CPU: 42429.4, 0.00966816/step Wall: 42429.4, 0.00966816/step, 18.6085 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43071000 1965.0850 10590.5494 6913.1096 84.3900 -81514.9377 758.3687 0.0000 0.0000 24471.0400 -36732.3949 310.9812 -61203.4349 -36557.7054 311.6090 95.1986 115.5427 350925.0492 -18.4056 -18.4968 LDB: ============= START OF LOAD BALANCING ============== 42434.5 LDB: ============== END OF LOAD BALANCING =============== 42434.5 LDB: =============== DONE WITH MIGRATION ================ 42434.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42434.9 LDB: Largest compute 2827 load 0.040696 is 12.3% of average load 0.330856 LDB: Average compute 0.012462 is 3.8% of average load 0.330856 LDB: TIME 42434.9 LOAD: AVG 0.330856 MAX 0.359846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42434.9 LOAD: AVG 0.330856 MAX 0.359846 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42434.9 LOAD: AVG 0.330856 MAX 0.350538 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42434.9 LDB: =============== DONE WITH MIGRATION ================ 42434.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43071500 -561.814 75.1629 -183.972 75.1629 -168.338 -209.297 -183.972 -209.297 571.576 GPRESSURE: 43071500 -387.508 187.919 -200.845 120.381 -96.7669 -266.445 -233.05 -5.76337 403.336 PRESSAVG: 43071500 31.3564 -2.75086 -9.23186 -2.75086 -42.141 -76.1049 -9.23186 -76.1049 29.9999 GPRESSAVG: 43071500 34.5922 -0.334097 -9.87203 -3.96936 -42.2021 -76.2764 -6.12297 -74.3645 28.648 TIMING: 43071500 CPU: 42434.2, 0.00967144/step Wall: 42434.2, 0.00967144/step, 18.6135 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43071500 1853.7215 10613.9843 6933.8623 82.9917 -81379.2883 698.3955 0.0000 0.0000 24492.1317 -36704.2013 311.2492 -61196.3330 -36533.4886 312.0445 -52.8583 -26.9795 350018.8633 6.4051 7.0127 PRESSURE: 43072000 102.384 364.177 -154.559 364.177 495.939 -281.797 -154.559 -281.797 -30.0588 GPRESSURE: 43072000 124.158 321.735 -246.092 186.065 395.435 -416.458 11.5119 -210.335 101.86 PRESSAVG: 43072000 -59.7096 15.178 -18.0999 15.178 64.2373 -38.4105 -18.0999 -38.4105 12.7637 GPRESSAVG: 43072000 -60.5936 12.6003 -18.2938 16.2244 64.7153 -39.0434 -19.4822 -38.51 14.0076 TIMING: 43072000 CPU: 42439.1, 0.0097124/step Wall: 42439.1, 0.0097124/step, 18.691 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43072000 1924.4139 10534.4416 6860.8893 98.4981 -81436.1332 881.5039 0.0000 0.0000 24633.3078 -36503.0786 313.0433 -61136.3864 -36349.3180 311.9900 189.4217 207.1511 350705.8050 5.7638 6.0431 PRESSURE: 43072500 -42.0662 -22.3319 9.53888 -22.3319 -524.687 160.055 9.53888 160.055 -426.265 GPRESSURE: 43072500 102.793 -100.317 144.906 -28.2187 -665.184 105.485 -95.1925 147.547 -341.092 PRESSAVG: 43072500 4.08021 -0.0930227 -41.4887 -0.0930227 0.8925 15.6235 -41.4887 15.6235 -8.66396 GPRESSAVG: 43072500 4.17869 0.276645 -41.4398 -1.29379 0.0264846 17.8315 -40.1611 15.4353 -7.57224 TIMING: 43072500 CPU: 42443.9, 0.00964079/step Wall: 42443.9, 0.00964079/step, 18.5518 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43072500 1917.1835 10516.2018 6915.4857 91.6008 -81070.5235 443.8464 0.0000 0.0000 24486.1508 -36700.0546 311.1732 -61186.2053 -36514.3221 312.1814 -331.0061 -301.1611 350277.8442 -1.2304 -1.1224 LDB: ============= START OF LOAD BALANCING ============== 42449.9 LDB: ============== END OF LOAD BALANCING =============== 42449.9 LDB: =============== DONE WITH MIGRATION ================ 42449.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42450.3 LDB: Largest compute 77 load 0.042790 is 12.9% of average load 0.331927 LDB: Average compute 0.012532 is 3.8% of average load 0.331927 LDB: TIME 42450.3 LOAD: AVG 0.331927 MAX 0.355892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42450.3 LOAD: AVG 0.331927 MAX 0.355892 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42450.3 LOAD: AVG 0.331927 MAX 0.350435 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42450.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42450.3 PRESSURE: 43073000 20.5305 -55.8925 36.0012 -55.8925 -145.981 210.235 36.0012 210.235 -280.054 GPRESSURE: 43073000 12.3255 11.2412 -47.0623 70.2728 -193.267 184.651 160.849 113.209 -168.596 PRESSAVG: 43073000 32.2663 15.98 20.6278 15.98 14.3338 0.423727 20.6278 0.423727 -13.459 GPRESSAVG: 43073000 31.9436 15.5732 19.8282 15.1612 13.6709 0.889864 21.8256 1.7921 -14.4066 TIMING: 43073000 CPU: 42448.7, 0.00967714/step Wall: 42448.7, 0.00967714/step, 18.6204 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43073000 1908.9426 10526.0109 6896.9691 93.2345 -81312.9233 478.1396 0.0000 0.0000 24400.7901 -37008.8365 310.0884 -61409.6266 -36828.2974 311.5022 -135.1683 -116.5123 349083.6699 11.0470 10.4026 PRESSURE: 43073500 -269.511 136.668 130.103 136.668 227.129 -212.915 130.103 -212.915 -160.913 GPRESSURE: 43073500 -50.5644 40.5522 77.9098 100.033 32.3256 -256.401 149.375 -126.617 -141.914 PRESSAVG: 43073500 12.34 10.8899 2.77583 10.8899 4.04788 51.759 2.77583 51.759 2.5823 GPRESSAVG: 43073500 12.4056 10.7519 2.88988 11.6452 3.47775 51.4625 3.13535 51.4994 2.93597 TIMING: 43073500 CPU: 42453.5, 0.00962334/step Wall: 42453.5, 0.00962334/step, 18.5156 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43073500 1971.3476 10556.7333 6851.1021 97.0743 -81349.2056 726.5016 0.0000 0.0000 24234.5372 -36911.9095 307.9757 -61146.4468 -36747.5380 311.0781 -67.7648 -53.3844 349839.1941 6.3234 6.2731 PRESSURE: 43074000 -736.075 70.9608 -339.117 70.9608 -266.937 25.038 -339.117 25.038 -193.681 GPRESSURE: 43074000 -731.702 94.5768 -310.942 55.9343 -197.82 185.48 -438.77 -159.396 -119.9 PRESSAVG: 43074000 -1.82971 63.98 1.91453 63.98 16.6516 -31.0817 1.91453 -31.0817 11.1063 GPRESSAVG: 43074000 -2.85608 62.3134 2.02179 65.4331 18.2535 -30.315 2.14558 -32.5636 11.4469 TIMING: 43074000 CPU: 42458.3, 0.00956424/step Wall: 42458.3, 0.00956424/step, 18.4005 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43074000 1894.8846 10558.7114 6936.0859 86.8328 -81132.3434 580.3810 0.0000 0.0000 24395.7639 -36679.6839 310.0245 -61075.4478 -36511.6046 311.9806 -398.8976 -349.8073 351524.7726 8.6427 8.9481 PRESSURE: 43074500 -338.388 -34.2435 167.912 -34.2435 -188.988 276.521 167.912 276.521 -20.4584 GPRESSURE: 43074500 -263.644 52.5348 268.162 1.40645 -326.055 480.24 63.981 297.107 66.0365 PRESSAVG: 43074500 4.58152 -2.94363 -6.16845 -2.94363 11.7546 28.5819 -6.16845 28.5819 24.676 GPRESSAVG: 43074500 4.47919 -2.9727 -6 -3.28265 11.8092 28.769 -6.76636 30.7187 23.1302 TIMING: 43074500 CPU: 42463.1, 0.00960281/step Wall: 42463.1, 0.00960281/step, 18.4734 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43074500 1839.8185 10567.1074 6873.5326 92.5620 -81260.1863 688.2894 0.0000 0.0000 24240.0829 -36958.7936 308.0461 -61198.8765 -36791.2357 311.7304 -182.6115 -174.5541 350484.5383 13.6707 13.1395 LDB: ============= START OF LOAD BALANCING ============== 42465.3 LDB: ============== END OF LOAD BALANCING =============== 42465.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42465.3 LDB: ============= START OF LOAD BALANCING ============== 42465.7 LDB: Largest compute 78 load 0.041800 is 12.6% of average load 0.331228 LDB: Average compute 0.012459 is 3.8% of average load 0.331228 LDB: TIME 42465.7 LOAD: AVG 0.331228 MAX 0.359942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42465.7 LOAD: AVG 0.331228 MAX 0.359942 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42465.7 LOAD: AVG 0.331228 MAX 0.349469 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42465.7 LDB: =============== DONE WITH MIGRATION ================ 42465.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43075000 224.03 -61.4805 -37.3982 -61.4805 -581.634 -66.4338 -37.3982 -66.4338 -179.31 GPRESSURE: 43075000 167.775 -73.4601 -26.6094 114.143 -491.51 -123.975 -171.226 -217.778 -107.165 PRESSAVG: 43075000 2.92418 -8.32522 40.394 -8.32522 -37.7174 50.2635 40.394 50.2635 -3.5975 GPRESSAVG: 43075000 3.98318 -8.0013 41.9645 -10.3702 -38.4726 50.78 42.1472 51.0989 -3.00414 TIMING: 43075000 CPU: 42467.9, 0.00962316/step Wall: 42467.9, 0.00962316/step, 18.5112 hours remaining, 3939.058594 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: 43075000 1964.5956 10527.2742 6872.6535 84.5625 -81253.1244 646.6885 0.0000 0.0000 24593.2648 -36564.0853 312.5344 -61157.3501 -36386.5029 311.8089 -178.9716 -143.6331 350787.8117 -12.7969 -12.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43075000 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: 43075500 119.5 -322.43 122.696 -322.43 -61.6531 85.6998 122.696 85.6998 -472.794 GPRESSURE: 43075500 38.6798 -416.778 155.009 -116.764 86.1456 221.352 106.572 20.2967 -472.328 PRESSAVG: 43075500 -2.54035 0.319637 54.8469 0.319637 -19.3584 32.1416 54.8469 32.1416 -3.53367 GPRESSAVG: 43075500 -0.634107 -0.50277 53.5379 1.20254 -19.6677 30.8805 55.1309 31.8002 -3.05843 TIMING: 43075500 CPU: 42472.8, 0.00963928/step Wall: 42472.8, 0.00963928/step, 18.5409 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43075500 1919.5567 10493.7528 6885.7826 104.6329 -80996.1298 445.2043 0.0000 0.0000 24327.9163 -36819.2843 309.1623 -61147.2006 -36652.6191 312.0241 -138.3159 -115.8341 350466.0964 -8.4775 -7.7868 PRESSURE: 43076000 -645.824 -80.2226 169.062 -80.2226 -59.2787 -48.448 169.062 -48.448 13.0374 GPRESSURE: 43076000 -647.19 -91.33 116.971 -115.573 -41.1436 -59.9851 331.8 -40.1607 67.7404 PRESSAVG: 43076000 39.4945 14.1601 -45.9839 14.1601 -29.5341 9.82313 -45.9839 9.82313 8.80973 GPRESSAVG: 43076000 39.0747 14.9009 -45.8558 14.2586 -30.4141 9.59441 -46.0443 7.93413 10.9838 TIMING: 43076000 CPU: 42477.6, 0.00959469/step Wall: 42477.6, 0.00959469/step, 18.4538 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43076000 1946.5626 10355.6100 6887.9831 93.0994 -80956.8490 386.5052 0.0000 0.0000 24523.8683 -36763.2204 311.6525 -61287.0887 -36585.3909 310.4000 -230.6885 -206.8644 350494.0570 6.2567 6.5482 LDB: ============= START OF LOAD BALANCING ============== 42480.7 LDB: ============== END OF LOAD BALANCING =============== 42480.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42480.7 LDB: ============= START OF LOAD BALANCING ============== 42481.1 LDB: Largest compute 112 load 0.042186 is 12.8% of average load 0.328807 LDB: Average compute 0.012478 is 3.8% of average load 0.328807 LDB: TIME 42481.1 LOAD: AVG 0.328807 MAX 0.350071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42481.1 LOAD: AVG 0.328807 MAX 0.350071 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42481.1 LOAD: AVG 0.328807 MAX 0.348178 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42481.1 LDB: =============== DONE WITH MIGRATION ================ 42481.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43076500 -326.02 -35.7372 -98.6648 -35.7372 -227.377 -139.804 -98.6648 -139.804 -34.5776 GPRESSURE: 43076500 -203.048 130.173 -54.0257 -76.5495 -237.181 -120.225 87.7825 -49.1673 -71.2458 PRESSAVG: 43076500 36.322 -53.7834 -42.6175 -53.7834 -2.11437 -36.8066 -42.6175 -36.8066 26.6304 GPRESSAVG: 43076500 38.3068 -53.2561 -42.7703 -53.5704 -1.33623 -37.8948 -41.2404 -34.2112 25.4785 TIMING: 43076500 CPU: 42482.4, 0.00966303/step Wall: 42482.4, 0.00966303/step, 18.5839 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43076500 1884.2272 10359.4941 6870.0452 88.5731 -81356.7652 744.0342 0.0000 0.0000 24508.7905 -36901.6008 311.4609 -61410.3914 -36723.7700 311.3086 -195.9917 -170.4916 351374.5238 20.2793 20.8164 PRESSURE: 43077000 330.332 169.402 209.528 169.402 139.861 247.498 209.528 247.498 559.389 GPRESSURE: 43077000 350.157 385.716 317.783 167.039 169.766 285.429 164.033 260.182 559.927 PRESSAVG: 43077000 -45.0452 37.809 -9.52295 37.809 20.876 -21.9493 -9.52295 -21.9493 2.52645 GPRESSAVG: 43077000 -47.1721 36.7293 -9.40251 36.1889 22.3936 -21.6326 -11.3599 -21.5078 5.42354 TIMING: 43077000 CPU: 42487.2, 0.00966896/step Wall: 42487.2, 0.00966896/step, 18.5939 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43077000 1874.3513 10401.0228 6898.1187 80.9809 -81206.7491 456.4340 0.0000 0.0000 24450.3676 -37045.4738 310.7185 -61495.8414 -36863.7676 310.0317 343.1937 359.9501 349084.7972 -7.2142 -6.4517 PRESSURE: 43077500 -566.655 -175.862 -65.2958 -175.862 2.45834 137.491 -65.2958 137.491 -450.69 GPRESSURE: 43077500 -484.091 -121.351 -5.29481 -41.611 -42.1379 217.668 -94.0617 209.78 -423.911 PRESSAVG: 43077500 -58.1292 38.6804 -41.1475 38.6804 19.8577 54.5418 -41.1475 54.5418 -3.32068 GPRESSAVG: 43077500 -57.6616 39.3937 -43.261 38.4925 19.7169 56.3207 -38.8289 54.007 -4.67017 TIMING: 43077500 CPU: 42492, 0.00956993/step Wall: 42492, 0.00956993/step, 18.4022 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43077500 1901.6742 10338.0702 6860.4091 83.6223 -81229.9954 610.8996 0.0000 0.0000 24399.6277 -37035.6924 310.0736 -61435.3201 -36853.8768 310.5314 -338.2954 -316.7132 350615.1647 -13.8641 -14.2049 LDB: ============= START OF LOAD BALANCING ============== 42496.1 LDB: ============== END OF LOAD BALANCING =============== 42496.1 LDB: =============== DONE WITH MIGRATION ================ 42496.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42496.5 LDB: Largest compute 77 load 0.043179 is 13.1% of average load 0.329406 LDB: Average compute 0.012492 is 3.8% of average load 0.329406 LDB: TIME 42496.5 LOAD: AVG 0.329406 MAX 0.355127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42496.5 LOAD: AVG 0.329406 MAX 0.355127 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42496.5 LOAD: AVG 0.329406 MAX 0.346998 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42496.5 LDB: =============== DONE WITH MIGRATION ================ 42496.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43078000 -199.074 -391.102 -154.335 -391.102 205.913 3.80797 -154.335 3.80797 -168.505 GPRESSURE: 43078000 -277.184 -47.4245 -316.731 -377.174 267.256 -56.8898 41.1353 -159.041 -162.098 PRESSAVG: 43078000 34.5185 29.1977 -47.8324 29.1977 -8.79224 -13.3163 -47.8324 -13.3163 -9.66737 GPRESSAVG: 43078000 34.9117 32.4096 -49.2174 29.3682 -9.76739 -14.3758 -48.9218 -13.2874 -7.93303 TIMING: 43078000 CPU: 42496.8, 0.00967798/step Wall: 42496.8, 0.00967798/step, 18.6086 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43078000 1892.7390 10325.7048 6866.4812 100.8519 -81397.9745 578.7022 0.0000 0.0000 24682.7221 -36950.7732 313.6712 -61633.4954 -36762.3715 309.9849 -53.8886 -57.3423 349719.4772 5.3530 5.7371 PRESSURE: 43078500 28.5604 -275.531 122.772 -275.531 -487.305 -127.318 122.772 -127.318 41.2132 GPRESSURE: 43078500 78.125 -309.908 247.625 -267.089 -464.908 -220.241 -10.841 -187.31 34.1596 PRESSAVG: 43078500 81.8375 79.7611 -54.7727 79.7611 -52.5278 21.2623 -54.7727 21.2623 24.7815 GPRESSAVG: 43078500 81.7736 78.1718 -52.9495 79.3927 -53.5244 20.1838 -54.3597 22.124 24.3321 TIMING: 43078500 CPU: 42501.7, 0.00961365/step Wall: 42501.7, 0.00961365/step, 18.4836 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43078500 1899.0105 10492.4720 6878.0833 88.9258 -81395.7026 559.3771 0.0000 0.0000 24507.0820 -36970.7517 311.4392 -61477.8337 -36798.6594 310.6832 -139.1772 -117.5411 350546.5724 18.0304 17.5271 PRESSURE: 43079000 -283.473 -119.06 -14.0041 -119.06 -811.78 79.7953 -14.0041 79.7953 -278.621 GPRESSURE: 43079000 -399.358 -104.459 61.2708 -120.859 -682.355 1.66678 132.945 404.462 -182.003 PRESSAVG: 43079000 -43.9933 26.6631 -15.4456 26.6631 16.0821 -3.41515 -15.4456 -3.41515 -42.7022 GPRESSAVG: 43079000 -42.8567 25.0382 -16.7707 25.3141 15.7317 -4.49166 -14.8961 -4.21485 -44.0543 TIMING: 43079000 CPU: 42506.4, 0.00957241/step Wall: 42506.4, 0.00957241/step, 18.403 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43079000 1937.3385 10521.4262 6938.2516 89.4024 -81502.2540 537.7914 0.0000 0.0000 24494.6158 -36983.4282 311.2808 -61478.0440 -36815.9203 309.6298 -457.9579 -421.2385 349508.7636 -23.5378 -23.7264 LDB: ============= START OF LOAD BALANCING ============== 42511.5 LDB: ============== END OF LOAD BALANCING =============== 42511.5 LDB: =============== DONE WITH MIGRATION ================ 42511.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42511.9 LDB: Largest compute 2464 load 0.043028 is 13.1% of average load 0.328964 LDB: Average compute 0.012474 is 3.8% of average load 0.328964 LDB: TIME 42511.9 LOAD: AVG 0.328964 MAX 0.347782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42511.9 LOAD: AVG 0.328964 MAX 0.347782 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42511.9 LOAD: AVG 0.328964 MAX 0.347782 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42511.9 LDB: =============== DONE WITH MIGRATION ================ 42511.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43079500 185.361 -101.502 79.928 -101.502 35.6678 133.664 79.928 133.664 713.149 GPRESSURE: 43079500 129.742 -51.5334 75.102 26.7872 320.591 116.601 238.929 38.8828 544.617 PRESSAVG: 43079500 -40.0657 45.2129 -1.6296 45.2129 52.1503 28.9444 -1.6296 28.9444 0.105284 GPRESSAVG: 43079500 -40.2189 44.3828 -1.96426 45.7005 52.7355 28.4942 -0.478585 27.37 0.246144 TIMING: 43079500 CPU: 42511.2, 0.00961957/step Wall: 42511.2, 0.00961957/step, 18.4923 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43079500 1874.7766 10411.1484 6884.4345 91.1014 -81366.3267 459.9045 0.0000 0.0000 24550.3857 -37094.5757 311.9895 -61644.9613 -36916.9339 310.8550 311.3923 331.6501 349069.2968 4.0633 4.2543 PRESSURE: 43080000 -80.4102 113.344 4.51377 113.344 -47.9184 348.066 4.51377 348.066 411.548 GPRESSURE: 43080000 32.6729 109.914 -41.4605 40.692 -78.7947 66.5335 212.335 354.232 317.1 PRESSAVG: 43080000 -11.1745 11.7333 -42.3009 11.7333 20.4752 4.31686 -42.3009 4.31686 15.5418 GPRESSAVG: 43080000 -10.3106 12.2548 -42.2247 12.5264 19.2226 1.84018 -41.4517 6.7659 15.06 TIMING: 43080000 CPU: 42516.1, 0.00973021/step Wall: 42516.1, 0.00973021/step, 18.7036 hours remaining, 3939.058594 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: 43080000 1877.7375 10377.8178 6895.1004 96.9833 -81287.3791 501.8304 0.0000 0.0000 24550.2098 -36987.6998 311.9873 -61537.9096 -36805.6515 310.6826 94.4064 90.3259 350910.4988 8.2809 7.9907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43080000 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: 43080500 -790.58 1.13899 -275.038 1.13899 104.506 -251.085 -275.038 -251.085 396.851 GPRESSURE: 43080500 -661.366 25.0487 -205.547 29.2017 140.885 -295.368 -411.757 -160.355 312.55 PRESSAVG: 43080500 -26.4274 3.99242 -52.4208 3.99242 34.5522 16.2625 -52.4208 16.2625 -17.6112 GPRESSAVG: 43080500 -26.3363 3.485 -51.5923 1.71864 36.1134 16.672 -52.4431 14.2988 -19.807 TIMING: 43080500 CPU: 42521, 0.00967958/step Wall: 42521, 0.00967958/step, 18.605 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43080500 1859.1357 10371.0699 6860.7394 93.9822 -81254.9438 465.6120 0.0000 0.0000 24665.9467 -36938.4579 313.4581 -61604.4046 -36751.5284 310.6426 -96.4075 -69.3104 348437.4385 -3.1621 -3.3433 LDB: ============= START OF LOAD BALANCING ============== 42527 LDB: ============== END OF LOAD BALANCING =============== 42527 LDB: =============== DONE WITH MIGRATION ================ 42527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42527.4 LDB: Largest compute 2561 load 0.040778 is 12.3% of average load 0.330626 LDB: Average compute 0.012499 is 3.8% of average load 0.330626 LDB: TIME 42527.4 LOAD: AVG 0.330626 MAX 0.361823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42527.4 LOAD: AVG 0.330626 MAX 0.361823 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42527.4 LOAD: AVG 0.330626 MAX 0.350208 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42527.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42527.4 PRESSURE: 43081000 79.5165 -272.036 -94.0322 -272.036 243.388 -34.5379 -94.0322 -34.5379 -105.745 GPRESSURE: 43081000 199.103 -192.149 -185.422 -164.612 317.066 -65.7507 49.2157 -59.3643 -243.034 PRESSAVG: 43081000 35.8905 22.1989 -0.0254484 22.1989 -30.6356 -15.9758 -0.0254484 -15.9758 -11.8733 GPRESSAVG: 43081000 35.0532 23.3727 0.0164371 23.1792 -32.9963 -18.3851 -0.255436 -14.7312 -12.1224 TIMING: 43081000 CPU: 42525.8, 0.00968511/step Wall: 42525.8, 0.00968511/step, 18.6142 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43081000 1862.9639 10484.4816 6793.1226 93.0069 -81422.7151 628.0919 0.0000 0.0000 24315.4451 -37245.6030 309.0038 -61561.0481 -37064.3841 309.9545 72.3864 91.0452 349084.6396 -2.2061 -3.3552 PRESSURE: 43081500 -326.448 267.543 176.663 267.543 278.575 -117.963 176.663 -117.963 -121.745 GPRESSURE: 43081500 -291.956 179.233 42.9646 279.557 306.514 -94.8378 164.584 32.5629 -77.0458 PRESSAVG: 43081500 65.1991 -9.58502 -53.6512 -9.58502 37.5268 35.7212 -53.6512 35.7212 1.42821 GPRESSAVG: 43081500 64.6381 -10.8728 -52.8885 -9.65762 36.5929 36.2487 -53.4667 34.2318 2.71472 TIMING: 43081500 CPU: 42530.7, 0.00973723/step Wall: 42530.7, 0.00973723/step, 18.7131 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43081500 1894.2762 10415.7759 6839.4800 95.0315 -81674.2853 788.9470 0.0000 0.0000 24271.0105 -37369.7642 308.4392 -61640.7747 -37192.2454 309.4605 -56.5393 -20.8290 348417.6828 34.7180 34.6486 PRESSURE: 43082000 -8.76422 413.915 204.084 413.915 13.9104 -37.6709 204.084 -37.6709 0.601704 GPRESSURE: 43082000 16.2568 350.271 90.5648 246.842 42.7154 72.5172 173.644 57.568 -20.1381 PRESSAVG: 43082000 -63.9662 28.768 -60.9902 28.768 16.6086 -54.911 -60.9902 -54.911 33.3042 GPRESSAVG: 43082000 -61.9887 30.003 -59.5563 27.5753 15.9396 -53.8839 -61.9209 -55.8689 34.0172 TIMING: 43082000 CPU: 42535.5, 0.00967889/step Wall: 42535.5, 0.00967889/step, 18.5996 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43082000 1934.6211 10401.9118 6820.8953 89.2731 -81405.4584 590.7990 0.0000 0.0000 24602.5120 -36965.4461 312.6519 -61567.9581 -36778.3879 309.9472 1.9160 12.9447 351037.4890 -4.6845 -4.0106 PRESSURE: 43082500 -122.381 181.659 415.249 181.659 -141.337 74.4476 415.249 74.4476 -328.456 GPRESSURE: 43082500 -172.182 266.158 277.202 14.4476 -216.76 32.0311 361.328 68.7692 -243.572 PRESSAVG: 43082500 -48.292 6.47281 32.1407 6.47281 91.7857 23.5701 32.1407 23.5701 -26.461 GPRESSAVG: 43082500 -49.0723 5.78076 31.2577 5.5415 93.1981 22.8125 33.2519 24.3511 -26.6337 TIMING: 43082500 CPU: 42540.3, 0.00968938/step Wall: 42540.3, 0.00968938/step, 18.6184 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43082500 1862.6288 10377.7352 6833.5029 103.3186 -81433.3476 629.4756 0.0000 0.0000 24626.5420 -37000.1445 312.9573 -61626.6865 -36814.6789 310.8854 -197.3913 -210.8381 350096.4951 5.6775 5.8307 LDB: ============= START OF LOAD BALANCING ============== 42542.5 LDB: ============== END OF LOAD BALANCING =============== 42542.5 LDB: =============== DONE WITH MIGRATION ================ 42542.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42542.9 LDB: Largest compute 2570 load 0.042237 is 12.8% of average load 0.328934 LDB: Average compute 0.012441 is 3.8% of average load 0.328934 LDB: TIME 42542.9 LOAD: AVG 0.328934 MAX 0.352919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42542.9 LOAD: AVG 0.328934 MAX 0.352919 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42542.9 LOAD: AVG 0.328934 MAX 0.34851 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42542.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42542.9 PRESSURE: 43083000 -414.611 445.755 -88.4359 445.755 419.595 73.9185 -88.4359 73.9185 345.423 GPRESSURE: 43083000 -287.919 351.925 -232.798 390.536 448.282 -52.2785 -29.2954 34.7606 287.225 PRESSAVG: 43083000 -41.2165 102.461 7.79799 102.461 11.6561 39.6686 7.79799 39.6686 12.7275 GPRESSAVG: 43083000 -41.6139 101.039 7.72428 100.256 11.0636 40.249 8.78996 39.554 12.3212 TIMING: 43083000 CPU: 42545.2, 0.00970705/step Wall: 42545.2, 0.00970705/step, 18.651 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43083000 1879.9000 10483.8700 6884.4185 84.7496 -81535.3282 648.2932 0.0000 0.0000 24653.7332 -36900.3639 313.3028 -61554.0970 -36727.1378 311.0275 116.8024 149.1959 349665.1644 -5.6110 -6.0764 PRESSURE: 43083500 17.1515 -32.894 91.8077 -32.894 -14.8899 -161.988 91.8077 -161.988 -124.851 GPRESSURE: 43083500 -60.5047 50.8622 132.992 36.9393 36.2856 -255.925 36.465 -184.957 -17.143 PRESSAVG: 43083500 -43.9406 85.7671 47.8723 85.7671 43.9658 25.9201 47.8723 25.9201 22.9553 GPRESSAVG: 43083500 -44.1757 87.3396 47.8995 87.5988 42.575 26.6327 48.6818 23.7472 24.0898 TIMING: 43083500 CPU: 42550.1, 0.00972062/step Wall: 42550.1, 0.00972062/step, 18.6757 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43083500 1932.0685 10541.3518 6818.6285 85.0318 -81623.8028 749.2099 0.0000 0.0000 24581.0537 -36916.4586 312.3792 -61497.5124 -36741.0997 310.5491 -40.8631 -13.7873 349947.3647 7.6602 7.4964 PRESSURE: 43084000 52.1894 -87.6811 -30.6242 -87.6811 -452.315 -352.299 -30.6242 -352.299 179.353 GPRESSURE: 43084000 -6.20738 -25.764 -29.5491 98.6603 -340.658 -421.436 4.03286 -245.021 113.111 PRESSAVG: 43084000 -40.3347 44.7676 -7.95027 44.7676 -2.56209 -4.57909 -7.95027 -4.57909 1.89351 GPRESSAVG: 43084000 -38.7458 42.8603 -9.3429 47.4741 -2.75763 -6.03555 -7.35629 -4.87748 0.594898 TIMING: 43084000 CPU: 42554.9, 0.00963659/step Wall: 42554.9, 0.00963659/step, 18.513 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43084000 1882.2144 10519.6303 6845.2290 78.3565 -81475.0142 628.6719 0.0000 0.0000 24533.6245 -36987.2877 311.7765 -61520.9122 -36812.7775 311.5675 -73.5910 -77.9181 350419.4856 -13.6678 -13.6362 LDB: ============= START OF LOAD BALANCING ============== 42558 LDB: ============== END OF LOAD BALANCING =============== 42558 LDB: =============== DONE WITH MIGRATION ================ 42558 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42558.4 LDB: Largest compute 78 load 0.042174 is 12.8% of average load 0.330761 LDB: Average compute 0.012459 is 3.8% of average load 0.330761 LDB: TIME 42558.4 LOAD: AVG 0.330761 MAX 0.352406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42558.4 LOAD: AVG 0.330761 MAX 0.352406 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42558.4 LOAD: AVG 0.330761 MAX 0.349909 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42558.4 LDB: =============== DONE WITH MIGRATION ================ 42558.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43084500 307.812 263.661 22.7924 263.661 -16.0276 -130.584 22.7924 -130.584 159.297 GPRESSURE: 43084500 326.198 72.5269 48.9351 293.617 73.1243 4.36301 -142.628 -257.791 170.439 PRESSAVG: 43084500 -2.44656 43.9882 32.1344 43.9882 -2.08153 -12.0741 32.1344 -12.0741 0.049551 GPRESSAVG: 43084500 -2.16708 44.3695 34.0593 43.3897 -2.50486 -12.4889 30.9847 -11.8237 0.419027 TIMING: 43084500 CPU: 42559.7, 0.00967526/step Wall: 42559.7, 0.00967526/step, 18.5859 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43084500 1908.7027 10526.0481 6850.5585 93.6356 -81062.3248 360.2644 0.0000 0.0000 24339.4626 -36983.6529 309.3091 -61323.1154 -36795.5659 310.5240 150.3605 189.9204 350762.0969 -1.4928 -1.4176 PRESSURE: 43085000 -201.747 -25.8738 105.864 -25.8738 73.4577 -107.644 105.864 -107.644 401.22 GPRESSURE: 43085000 -173.422 72.0011 75.9525 21.928 129.569 -82.4562 138.655 82.7745 416.974 PRESSAVG: 43085000 -4.58895 68.6243 52.232 68.6243 18.1908 59.9859 52.232 59.9859 27.347 GPRESSAVG: 43085000 -4.12511 67.9963 52.0497 70.0897 17.5129 58.3653 51.2237 60.3816 26.1788 TIMING: 43085000 CPU: 42564.6, 0.00971001/step Wall: 42564.6, 0.00971001/step, 18.6513 hours remaining, 3939.058594 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: 43085000 1837.0452 10384.7412 6846.0897 90.7791 -81680.4287 582.8183 0.0000 0.0000 24555.8338 -37383.1214 312.0587 -61938.9552 -37197.7398 310.0243 90.9770 124.3737 348682.4939 13.6496 13.1889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43085000 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: 43085500 173.307 -233.971 -247.671 -233.971 409.998 -47.4145 -247.671 -47.4145 606.382 GPRESSURE: 43085500 153.523 -74.9375 -223.947 -116.371 582.192 -52.069 -203.38 -90.4105 584.967 PRESSAVG: 43085500 -53.7197 44.1296 -50.3834 44.1296 17.6639 6.35098 -50.3834 6.35098 4.50761 GPRESSAVG: 43085500 -53.8628 42.9017 -50.0507 44.6804 17.2412 6.91996 -49.5359 3.25738 4.48842 TIMING: 43085500 CPU: 42569.5, 0.00982452/step Wall: 42569.5, 0.00982452/step, 18.8699 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43085500 1832.0520 10379.5998 6822.9569 78.5019 -81418.3136 680.6701 0.0000 0.0000 24271.7076 -37352.8253 308.4480 -61624.5329 -37165.2219 308.8891 396.5621 440.2275 350232.6797 -10.5160 -10.7110 LDB: ============= START OF LOAD BALANCING ============== 42573.6 LDB: ============== END OF LOAD BALANCING =============== 42573.6 LDB: =============== DONE WITH MIGRATION ================ 42573.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42574 LDB: Largest compute 2695 load 0.043744 is 13.3% of average load 0.329723 LDB: Average compute 0.012449 is 3.8% of average load 0.329723 LDB: TIME 42574 LOAD: AVG 0.329723 MAX 0.351701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42574 LOAD: AVG 0.329723 MAX 0.351701 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42574 LOAD: AVG 0.329723 MAX 0.348773 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42574 LDB: =============== DONE WITH MIGRATION ================ 42574 Info: useSync: 1 useProxySync: 0 PRESSURE: 43086000 807.841 -66.7283 -21.2381 -66.7283 -112.529 -31.1775 -21.2381 -31.1775 -107.557 GPRESSURE: 43086000 677.02 -84.7497 -72.0196 -145.921 -180.674 -199.782 42.8167 -187.405 50.1097 PRESSAVG: 43086000 -109.321 54.0934 -15.8341 54.0934 100.531 13.0737 -15.8341 13.0737 10.5756 GPRESSAVG: 43086000 -107.561 52.7697 -17.1175 53.2321 99.9108 10.6948 -14.1942 14.859 10.2343 TIMING: 43086000 CPU: 42574.4, 0.00976223/step Wall: 42574.4, 0.00976223/step, 18.7489 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43086000 1887.4145 10480.9052 6827.2719 93.1125 -81561.6288 631.0418 0.0000 0.0000 24354.1415 -37287.7414 309.4956 -61641.8829 -37107.0925 309.4853 195.9181 182.1518 349140.9064 0.5953 0.8612 PRESSURE: 43086500 -531.767 226.097 -123.189 226.097 79.7244 -142.54 -123.189 -142.54 71.1926 GPRESSURE: 43086500 -562.614 263.922 -245.102 173.139 53.2005 -219.618 -176.665 -26.3005 137.987 PRESSAVG: 43086500 -43.3315 40.5971 -18.8887 40.5971 36.0195 18.8594 -18.8887 18.8594 16.2241 GPRESSAVG: 43086500 -44.0461 41.472 -18.2613 40.5766 35.0276 20.1923 -18.121 19.9144 16.0592 TIMING: 43086500 CPU: 42579.2, 0.00973846/step Wall: 42579.2, 0.00973846/step, 18.7019 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43086500 1870.7934 10347.3398 6819.7190 86.0395 -81318.8706 520.6788 0.0000 0.0000 24502.8052 -37171.4949 311.3848 -61674.3001 -36989.9721 309.9301 -126.9499 -123.8091 349114.8221 2.9707 2.3469 PRESSURE: 43087000 83.1594 97.5426 219.303 97.5426 -230.548 115.641 219.303 115.641 -342.867 GPRESSURE: 43087000 145.644 0.883173 85.3316 41.0679 -269.051 -33.8615 462.47 166.939 -291.219 PRESSAVG: 43087000 -49.5119 19.569 -14.4523 19.569 65.404 -49.1582 -14.4523 -49.1582 1.36722 GPRESSAVG: 43087000 -49.3898 22.7649 -14.5903 18.3729 65.7426 -49.7284 -12.7939 -46.9583 2.117 TIMING: 43087000 CPU: 42584.1, 0.00969849/step Wall: 42584.1, 0.00969849/step, 18.6238 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43087000 1919.9520 10515.1850 6846.8799 94.5509 -81513.3527 678.7095 0.0000 0.0000 24705.0562 -36753.0191 313.9551 -61458.0754 -36581.4477 311.1947 -163.4183 -138.2087 349938.7114 5.7531 6.1566 LDB: ============= START OF LOAD BALANCING ============== 42589.2 LDB: ============== END OF LOAD BALANCING =============== 42589.2 LDB: =============== DONE WITH MIGRATION ================ 42589.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42589.6 LDB: Largest compute 77 load 0.041548 is 12.6% of average load 0.329027 LDB: Average compute 0.012488 is 3.8% of average load 0.329027 LDB: TIME 42589.6 LOAD: AVG 0.329027 MAX 0.354161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42589.6 LOAD: AVG 0.329027 MAX 0.354161 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42589.6 LOAD: AVG 0.329027 MAX 0.347286 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42589.6 LDB: =============== DONE WITH MIGRATION ================ 42589.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43087500 -563.604 -192.219 -257.37 -192.219 -162.795 -140.378 -257.37 -140.378 -567.813 GPRESSURE: 43087500 -506.955 -186.568 -225.872 -309.299 -120.051 4.19891 -94.1329 73.7861 -596.762 PRESSAVG: 43087500 -71.0583 24.2625 -56.0753 24.2625 57.4963 -19.9613 -56.0753 -19.9613 13.9287 GPRESSAVG: 43087500 -72.1187 24.8653 -55.8289 24.0302 59.1345 -21.329 -56.2388 -19.969 11.8695 TIMING: 43087500 CPU: 42589, 0.0097654/step Wall: 42589, 0.0097654/step, 18.7509 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43087500 1872.5398 10337.8183 6853.8286 81.8445 -81435.8964 585.4328 0.0000 0.0000 24693.2953 -37011.1370 313.8056 -61704.4323 -36835.4731 311.8032 -431.4037 -407.9226 349594.8311 0.1222 -0.3715 PRESSURE: 43088000 371.102 61.4491 -100.71 61.4491 -106.646 487.327 -100.71 487.327 -72.2067 GPRESSURE: 43088000 442.221 -117.626 -206.969 67.8651 112.43 339.819 -144.272 337.233 -258.784 PRESSAVG: 43088000 -80.9133 12.3238 -21.3401 12.3238 66.6409 -10.8305 -21.3401 -10.8305 -6.29773 GPRESSAVG: 43088000 -80.2894 10.7062 -20.432 13.0283 68.1572 -10.3018 -23.0598 -10.1472 -6.79626 TIMING: 43088000 CPU: 42593.8, 0.00960598/step Wall: 42593.8, 0.00960598/step, 18.4435 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43088000 1905.9342 10369.9949 6788.6353 99.3864 -81416.0026 585.2990 0.0000 0.0000 24221.0343 -37445.7185 307.8041 -61666.7528 -37270.0686 310.2894 64.0832 98.6224 348631.3190 -6.8567 -6.3095 PRESSURE: 43088500 -20.2661 -183.866 225.641 -183.866 -180.244 -520.513 225.641 -520.513 -180.191 GPRESSURE: 43088500 -115.625 -189.334 193.871 -160.08 -140.614 -439.727 188.906 -396.53 -33.1596 PRESSAVG: 43088500 -103.798 -56.3634 48.3356 -56.3634 114.399 11.5449 48.3356 11.5449 -20.0501 GPRESSAVG: 43088500 -104.758 -55.9288 45.9079 -54.1365 115.302 11.5453 52.3756 10.8588 -20.7352 TIMING: 43088500 CPU: 42598.6, 0.00962634/step Wall: 42598.6, 0.00962634/step, 18.4812 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43088500 1922.3076 10346.9815 6790.8712 86.8785 -81513.5091 608.5812 0.0000 0.0000 24476.6886 -37281.2006 311.0529 -61757.8893 -37094.9634 309.1158 -126.9002 -96.4661 349379.3898 -3.1498 -3.3969 LDB: ============= START OF LOAD BALANCING ============== 42604.6 LDB: ============== END OF LOAD BALANCING =============== 42604.6 LDB: =============== DONE WITH MIGRATION ================ 42604.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42605 LDB: Largest compute 2464 load 0.042814 is 12.9% of average load 0.331077 LDB: Average compute 0.012478 is 3.8% of average load 0.331077 LDB: TIME 42605 LOAD: AVG 0.331077 MAX 0.350914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42605 LOAD: AVG 0.331077 MAX 0.350914 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42605 LOAD: AVG 0.331077 MAX 0.350027 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42605 LDB: =============== DONE WITH MIGRATION ================ 42605 Info: useSync: 1 useProxySync: 0 PRESSURE: 43089000 299.843 -28.7472 329.94 -28.7472 -163.455 -193.197 329.94 -193.197 -267.078 GPRESSURE: 43089000 297.871 42.399 284.079 -114.691 -202.486 -152.546 381.649 -197.558 -126.942 PRESSAVG: 43089000 -57.5956 45.743 -30.1002 45.743 37.9319 -49.2122 -30.1002 -49.2122 -9.45628 GPRESSAVG: 43089000 -56.7183 45.3874 -30.1071 45.8018 37.7962 -47.8721 -33.2685 -48.7686 -10.548 TIMING: 43089000 CPU: 42603.4, 0.00970324/step Wall: 42603.4, 0.00970324/step, 18.6275 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43089000 1924.4996 10487.2552 6858.9388 90.3435 -81437.7452 714.4073 0.0000 0.0000 24188.7562 -37173.5445 307.3939 -61362.3007 -36993.2098 310.2895 -43.5637 -10.5192 348700.5193 -9.7067 -9.8234 PRESSURE: 43089500 -57.8344 -325.425 186.527 -325.425 -228.009 -183.953 186.527 -183.953 -437.243 GPRESSURE: 43089500 -26.3468 -213.287 132.812 -419.237 -137.172 -102.754 231.148 -168.061 -478.904 PRESSAVG: 43089500 -19.4319 35.8925 -19.672 35.8925 23.749 8.98644 -19.672 8.98644 -6.2943 GPRESSAVG: 43089500 -18.5175 37.2767 -18.6223 35.7275 24.4681 7.88971 -19.9478 8.49144 -6.33035 TIMING: 43089500 CPU: 42608.3, 0.00965509/step Wall: 42608.3, 0.00965509/step, 18.5338 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43089500 1896.1962 10549.0218 6828.2133 88.4451 -81401.4740 458.6389 0.0000 0.0000 24518.5283 -37062.4305 311.5846 -61580.9588 -36891.3561 310.0676 -241.0286 -214.1410 349829.0294 -0.6591 -0.1266 PRESSURE: 43090000 36.786 312.043 127.449 312.043 251.15 140.886 127.449 140.886 -457.47 GPRESSURE: 43090000 64.6217 234.385 152.012 359.04 273.116 179.154 56.4697 -46.2023 -492 PRESSAVG: 43090000 -51.1937 60.4106 -2.93894 60.4106 65.8599 -3.29594 -2.93894 -3.29594 5.64368 GPRESSAVG: 43090000 -52.1545 60.6819 -2.94469 59.0996 66.6297 -3.22853 -5.4894 -3.43441 4.26894 TIMING: 43090000 CPU: 42613.1, 0.00971799/step Wall: 42613.1, 0.00971799/step, 18.6531 hours remaining, 3939.058594 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: 43090000 1928.7432 10569.4622 6786.6261 80.6394 -81278.7999 465.5106 0.0000 0.0000 24317.4985 -37130.3198 309.0299 -61447.8183 -36954.4336 310.6414 -56.5114 -51.4207 348844.8126 6.7700 6.2481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43090000 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: 43090500 -287.891 62.6394 -343.209 62.6394 505.826 -40.0268 -343.209 -40.0268 117.579 GPRESSURE: 43090500 -194.441 6.66556 -239.361 129.406 453.933 -64.955 -221.261 -45.342 94.4017 PRESSAVG: 43090500 -26.6626 49.8457 21.1122 49.8457 60.3644 16.0451 21.1122 16.0451 -19.6895 GPRESSAVG: 43090500 -25.8942 47.6461 22.8179 47.4627 58.3848 16.0229 20.5153 16.4611 -19.5079 TIMING: 43090500 CPU: 42618, 0.00974087/step Wall: 42618, 0.00974087/step, 18.6957 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43090500 1922.4128 10392.9649 6762.4523 73.5600 -81225.6710 404.4504 0.0000 0.0000 24422.6519 -37247.1787 310.3662 -61669.8306 -37071.2025 309.2276 111.8379 117.9647 348319.7147 4.6708 4.3276 LDB: ============= START OF LOAD BALANCING ============== 42620.2 LDB: ============== END OF LOAD BALANCING =============== 42620.2 LDB: =============== DONE WITH MIGRATION ================ 42620.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42620.6 LDB: Largest compute 78 load 0.040712 is 12.3% of average load 0.331035 LDB: Average compute 0.012518 is 3.8% of average load 0.331035 LDB: TIME 42620.6 LOAD: AVG 0.331035 MAX 0.352836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42620.6 LOAD: AVG 0.331035 MAX 0.352836 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42620.6 LOAD: AVG 0.331035 MAX 0.350704 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42620.6 LDB: =============== DONE WITH MIGRATION ================ 42620.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43091000 -72.7677 107.991 -203.87 107.991 42.5567 -424.422 -203.87 -424.422 -209.235 GPRESSURE: 43091000 -30.794 267.253 -228.923 40.4509 71.5597 -471.162 -213.315 -507.833 -251.407 PRESSAVG: 43091000 54.0423 64.2757 -52.7368 64.2757 -7.12003 -19.1547 -52.7368 -19.1547 14.3559 GPRESSAVG: 43091000 53.957 66.2127 -53.7601 63.2193 -7.24543 -18.2949 -52.3902 -20.558 13.7925 TIMING: 43091000 CPU: 42622.9, 0.00974598/step Wall: 42622.9, 0.00974598/step, 18.7042 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43091000 1895.2094 10330.7904 6762.9977 87.0793 -81087.3026 482.2616 0.0000 0.0000 24410.2035 -37118.7606 310.2080 -61528.9641 -36946.6887 309.1440 -79.8152 -70.2138 350491.7411 20.4261 20.1680 PRESSURE: 43091500 9.30461 6.99167 -106.812 6.99167 107.602 76.64 -106.812 76.64 417.315 GPRESSURE: 43091500 96.4674 -185.322 -210.044 122.382 167.828 158.994 -44.0857 17.6907 313.2 PRESSAVG: 43091500 3.31324 37.7706 -27.9048 37.7706 -3.30756 -33.6908 -27.9048 -33.6908 0.566671 GPRESSAVG: 43091500 2.53718 34.2663 -26.9434 38.8283 -2.01062 -32.0971 -27.8889 -33.9831 1.72858 TIMING: 43091500 CPU: 42627.7, 0.00964764/step Wall: 42627.7, 0.00964764/step, 18.5141 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43091500 1900.6565 10452.9921 6818.7673 96.5763 -81525.6861 710.7965 0.0000 0.0000 24531.4850 -37014.4124 311.7493 -61545.8974 -36846.5429 310.5183 178.0739 192.4987 350490.2129 0.1908 0.7517 PRESSURE: 43092000 244.481 -111.532 -90.6119 -111.532 -9.26049 176.42 -90.6119 176.419 215.995 GPRESSURE: 43092000 199.451 -167.291 -135.284 133.573 39.6039 160.701 -135.551 139.211 252.512 PRESSAVG: 43092000 -45.2252 29.349 -41.3692 29.349 37.2088 6.8328 -41.3692 6.8328 21.1625 GPRESSAVG: 43092000 -45.1739 31.3503 -41.4725 29.6906 37.3023 8.69427 -39.2653 6.61024 21.0995 TIMING: 43092000 CPU: 42632.5, 0.00967493/step Wall: 42632.5, 0.00967493/step, 18.5651 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43092000 1871.5870 10468.0590 6916.8251 104.3749 -81577.6681 575.1219 0.0000 0.0000 24411.8327 -37229.8674 310.2287 -61641.7001 -37046.6231 310.5762 150.4051 163.8556 349804.6146 4.3820 4.4093 LDB: ============= START OF LOAD BALANCING ============== 42635.7 LDB: ============== END OF LOAD BALANCING =============== 42635.7 LDB: =============== DONE WITH MIGRATION ================ 42635.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42636.1 LDB: Largest compute 2515 load 0.042752 is 13.0% of average load 0.329283 LDB: Average compute 0.012500 is 3.8% of average load 0.329283 LDB: TIME 42636.1 LOAD: AVG 0.329283 MAX 0.354391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42636.1 LOAD: AVG 0.329283 MAX 0.354391 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42636.1 LOAD: AVG 0.329283 MAX 0.348263 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42636.1 LDB: =============== DONE WITH MIGRATION ================ 42636.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43092500 423.068 -77.9684 -154.021 -77.9684 660.939 -120.032 -154.021 -120.032 297.704 GPRESSURE: 43092500 541.8 -119.082 -167.179 -140.911 406.247 -93.6599 -22.1447 -111.987 497.536 PRESSAVG: 43092500 -17.1932 67.5437 -32.7137 67.5437 -16.3466 36.1761 -32.7137 36.1761 -5.03832 GPRESSAVG: 43092500 -16.5479 67.5508 -32.2114 68.3155 -15.6619 35.7214 -32.4479 35.8931 -3.75927 TIMING: 43092500 CPU: 42637.3, 0.00958898/step Wall: 42637.3, 0.00958898/step, 18.3989 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43092500 1912.2070 10521.6197 6787.1573 91.9989 -81709.7135 747.6223 0.0000 0.0000 24325.4515 -37323.6567 309.1310 -61649.1082 -37149.8406 309.7445 460.5703 481.8609 350088.2696 -12.8594 -11.9897 PRESSURE: 43093000 445.659 -258.485 79.842 -258.485 -237.95 286.28 79.842 286.28 460.649 GPRESSURE: 43093000 466.819 -182.595 112.436 -284.22 -219.95 343.291 -16.0743 162.772 471.621 PRESSAVG: 43093000 15.4395 43.2947 -90.8809 43.2947 -1.23387 60.1318 -90.8809 60.1318 -11.075 GPRESSAVG: 43093000 16.511 43.6214 -91.335 41.7961 -1.84013 60.1024 -91.1765 60.151 -10.5474 TIMING: 43093000 CPU: 42642.2, 0.0096711/step Wall: 42642.2, 0.0096711/step, 18.5551 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43093000 1899.6354 10515.4525 6829.8368 86.8494 -81502.9701 509.7533 0.0000 0.0000 24360.5487 -37300.8941 309.5770 -61661.4428 -37119.4378 310.0808 222.7862 239.4968 349493.4803 1.0436 1.3745 PRESSURE: 43093500 92.3053 112.416 -180.949 112.416 -338.071 65.4787 -180.949 65.4787 -359.002 GPRESSURE: 43093500 90.1085 184.789 -153.047 270.172 -347.706 60.6422 -338.32 81.8849 -311.327 PRESSAVG: 43093500 -31.824 79.241 -27.0814 79.241 23.8412 36.899 -27.0814 36.899 -7.66379 GPRESSAVG: 43093500 -33.8563 79.1232 -26.7447 82.1977 23.8566 37.4668 -26.0643 35.5608 -6.73633 TIMING: 43093500 CPU: 42647, 0.00971941/step Wall: 42647, 0.0097194/step, 18.6464 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43093500 1899.6465 10331.6916 6754.6171 90.1888 -81755.5966 804.2474 0.0000 0.0000 24347.4337 -37527.7716 309.4104 -61875.2052 -37343.3533 309.1845 -201.5892 -189.6414 350234.9518 -5.2156 -5.5787 LDB: ============= START OF LOAD BALANCING ============== 42651.1 LDB: ============== END OF LOAD BALANCING =============== 42651.1 LDB: =============== DONE WITH MIGRATION ================ 42651.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42651.5 LDB: Largest compute 2677 load 0.042732 is 12.9% of average load 0.331864 LDB: Average compute 0.012491 is 3.8% of average load 0.331864 LDB: TIME 42651.5 LOAD: AVG 0.331864 MAX 0.357057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42651.5 LOAD: AVG 0.331864 MAX 0.357057 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42651.5 LOAD: AVG 0.331864 MAX 0.351468 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42651.5 LDB: =============== DONE WITH MIGRATION ================ 42651.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43094000 -27.808 246.748 -43.7399 246.748 138.799 -72.7922 -43.7399 -72.7922 113.243 GPRESSURE: 43094000 2.29103 238.275 -134.296 269.94 141.455 -144.173 -35.5119 -54.9771 160.985 PRESSAVG: 43094000 -82.9073 0.18904 -75.4356 0.18904 47.3437 -3.56497 -75.4356 -3.56497 28.2633 GPRESSAVG: 43094000 -84.7662 -0.355292 -75.9956 -0.543179 48.069 -4.96103 -75.3069 -2.23123 28.1608 TIMING: 43094000 CPU: 42651.9, 0.00968534/step Wall: 42651.9, 0.00968534/step, 18.5797 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43094000 1904.8952 10469.9133 6807.6841 98.1101 -81431.2150 481.8713 0.0000 0.0000 24335.7941 -37332.9469 309.2624 -61668.7410 -37163.1219 309.5468 74.7446 101.5771 349435.3497 -2.4334 -2.8455 PRESSURE: 43094500 -175.099 -39.7173 276.54 -39.7173 -413.482 382.266 276.54 382.266 369.513 GPRESSURE: 43094500 -84.3909 -13.771 249.398 59.1279 -245.039 283.558 293.938 217.442 165.172 PRESSAVG: 43094500 -3.59982 12.8711 -51.8835 12.8711 3.69069 86.4044 -51.8835 86.4044 -15.1324 GPRESSAVG: 43094500 -2.86933 12.1861 -50.6391 12.5347 2.98704 86.259 -52.4998 85.6973 -16.0988 TIMING: 43094500 CPU: 42656.7, 0.00964535/step Wall: 42656.7, 0.00964535/step, 18.5017 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43094500 1931.4900 10466.0877 6805.9897 101.0383 -81781.1488 580.1273 0.0000 0.0000 24450.2426 -37446.1733 310.7169 -61896.4159 -37280.0984 309.9643 -73.0227 -54.7526 348251.4870 -5.0138 -5.3270 PRESSURE: 43095000 -58.5611 -20.1738 -210.174 -20.1738 -144.81 220.625 -210.174 220.625 9.52667 GPRESSURE: 43095000 -20.1069 99.0612 -128.822 178.25 -28.5269 275.545 -308.714 191.755 -37.6924 PRESSAVG: 43095000 30.5036 -36.4393 4.93792 -36.4393 -10.4376 62.2194 4.93792 62.2194 14.2013 GPRESSAVG: 43095000 30.6177 -36.274 5.45319 -35.4804 -9.9135 61.3128 6.2651 63.6413 15.2705 TIMING: 43095000 CPU: 42661.5, 0.00959202/step Wall: 42661.5, 0.00959202/step, 18.398 hours remaining, 3939.058594 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: 43095000 1897.7187 10364.7841 6830.4660 83.7063 -81743.3813 705.7112 0.0000 0.0000 24378.9761 -37482.0188 309.8112 -61860.9949 -37296.6992 309.1270 -64.6150 -28.7754 350291.4643 11.4225 11.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43095000 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 LDB: ============= START OF LOAD BALANCING ============== 42666.6 LDB: ============== END OF LOAD BALANCING =============== 42666.6 LDB: =============== DONE WITH MIGRATION ================ 42666.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42667 LDB: Largest compute 2795 load 0.043054 is 13.0% of average load 0.330706 LDB: Average compute 0.012488 is 3.8% of average load 0.330706 LDB: TIME 42667 LOAD: AVG 0.330706 MAX 0.366196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42667 LOAD: AVG 0.330706 MAX 0.366196 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42667 LOAD: AVG 0.330706 MAX 0.349971 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42667 LDB: =============== DONE WITH MIGRATION ================ 42667 Info: useSync: 1 useProxySync: 0 PRESSURE: 43095500 -42.0506 199.318 -384.101 199.318 -142.435 -35.147 -384.101 -35.147 209.844 GPRESSURE: 43095500 -100.733 118.625 -246.604 -23.3741 130.359 -144.388 -216.179 -100.526 101.454 PRESSAVG: 43095500 -43.7523 -30.0816 -2.52299 -30.0816 26.5879 -13.2523 -2.52299 -13.2523 -18.0309 GPRESSAVG: 43095500 -43.3631 -30.5976 0.412814 -29.2279 25.5121 -12.8556 -2.22759 -12.5674 -16.5971 TIMING: 43095500 CPU: 42666.3, 0.0097329/step Wall: 42666.3, 0.0097329/step, 18.6669 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43095500 1904.2106 10484.7668 6864.3528 84.6699 -81385.0416 505.6639 0.0000 0.0000 24455.2928 -37086.0849 310.7810 -61541.3776 -36906.5059 309.6603 8.4527 43.6935 349375.2238 -11.7318 -11.4827 PRESSURE: 43096000 -281.663 223.642 -87.3597 223.642 82.1054 146.579 -87.3597 146.579 -218.86 GPRESSURE: 43096000 -351.734 382.874 -55.2147 336.837 120.334 168.121 66.5625 60.8079 -214.488 PRESSAVG: 43096000 14.2698 -4.69781 -32.7281 -4.69781 -16.9329 -5.55228 -32.7281 -5.55228 -8.68852 GPRESSAVG: 43096000 13.7046 -3.274 -36.7176 -5.20862 -18.875 -5.13777 -30.7219 -7.25487 -9.6728 TIMING: 43096000 CPU: 42671.2, 0.00972042/step Wall: 42671.2, 0.00972042/step, 18.6416 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43096000 1897.6785 10415.0446 6854.2225 75.8709 -81336.0774 433.2013 0.0000 0.0000 24513.4004 -37146.6592 311.5195 -61660.0596 -36974.6775 310.8291 -139.4726 -148.6293 349179.9960 -3.7839 -4.9477 PRESSURE: 43096500 90.4515 -149.344 -107.679 -149.344 83.7526 -124.022 -107.679 -124.022 196.289 GPRESSURE: 43096500 99.3821 -187.139 -94.6932 -2.27881 179.654 -146.508 36.5269 10.4896 192.423 PRESSAVG: 43096500 -4.06481 1.77133 -1.56028 1.77133 37.9726 -25.74 -1.56028 -25.74 10.2498 GPRESSAVG: 43096500 -3.74795 1.44401 -2.36421 2.82446 38.1385 -25.0416 -2.58271 -26.7195 10.2669 TIMING: 43096500 CPU: 42676, 0.00968278/step Wall: 42676, 0.00968278/step, 18.5681 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43096500 1870.7274 10379.4814 6886.9586 86.3617 -81236.5773 459.4757 0.0000 0.0000 24484.3726 -37069.1999 311.1506 -61553.5725 -36887.0152 310.1499 123.4978 157.1532 349909.1976 14.7192 14.8858 LDB: ============= START OF LOAD BALANCING ============== 42682.1 LDB: ============== END OF LOAD BALANCING =============== 42682.1 LDB: =============== DONE WITH MIGRATION ================ 42682.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42682.5 LDB: Largest compute 2795 load 0.041873 is 12.6% of average load 0.331094 LDB: Average compute 0.012498 is 3.8% of average load 0.331094 LDB: TIME 42682.5 LOAD: AVG 0.331094 MAX 0.35674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42682.5 LOAD: AVG 0.331094 MAX 0.35674 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42682.5 LOAD: AVG 0.331094 MAX 0.350749 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42682.5 LDB: =============== DONE WITH MIGRATION ================ 42682.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43097000 -101.573 -402.246 -156.113 -402.246 -260.429 -603.041 -156.113 -603.041 -57.7772 GPRESSURE: 43097000 -68.5594 -298.875 -120.146 -225.573 -239.064 -427.189 55.663 -456.829 4.0874 PRESSAVG: 43097000 -84.5682 15.5182 -54.3096 15.5182 89.7186 -13.9804 -54.3096 -13.9804 15.4646 GPRESSAVG: 43097000 -86.0714 14.4114 -54.2605 14.0748 89.8374 -11.9674 -54.6626 -13.1962 13.7944 TIMING: 43097000 CPU: 42680.9, 0.0096691/step Wall: 42680.9, 0.0096691/step, 18.5405 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43097000 1898.1460 10423.8730 6829.0240 101.0278 -81042.9807 291.1748 0.0000 0.0000 24501.5716 -36998.1636 311.3692 -61499.7351 -36819.0042 311.2002 -139.9265 -101.1788 350474.3735 6.8716 5.8535 PRESSURE: 43097500 -399.379 28.2153 -56.3516 28.2153 -83.5045 228.174 -56.3516 228.174 -485.075 GPRESSURE: 43097500 -413.962 94.4409 -31.7308 -127.477 -73.7633 15.9308 -9.75715 12.8238 -377.26 PRESSAVG: 43097500 -102.251 -33.0419 -23.867 -33.0419 83.8708 -8.59643 -23.867 -8.59643 -5.58547 GPRESSAVG: 43097500 -102.218 -35.7691 -23.152 -32.8751 83.0724 -8.52597 -24.8177 -8.87131 -5.97494 TIMING: 43097500 CPU: 42685.7, 0.0096533/step Wall: 42685.7, 0.00965329/step, 18.5089 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43097500 1933.2859 10333.4365 6765.7574 99.6448 -81744.8711 715.7689 0.0000 0.0000 24586.1556 -37310.8220 312.4441 -61896.9776 -37137.5177 310.5808 -322.6528 -288.3284 349308.4602 -7.9884 -8.3736 PRESSURE: 43098000 -40.0206 -123.095 -368.474 -123.095 88.8216 -47.7098 -368.474 -47.7098 248.056 GPRESSURE: 43098000 -62.8749 -49.0346 -265.526 -17.7645 147.877 -104.894 -562.819 -118.01 289.461 PRESSAVG: 43098000 -7.06788 33.7358 -0.790439 33.7358 51.3855 19.0257 -0.790439 19.0257 2.82455 GPRESSAVG: 43098000 -7.81488 35.8954 -0.78884 34.2391 51.0161 19.3595 0.752313 19.7194 3.01118 TIMING: 43098000 CPU: 42690.5, 0.00964409/step Wall: 42690.5, 0.00964409/step, 18.4899 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43098000 1885.8296 10414.2851 6866.4644 91.4540 -81500.1325 673.0287 0.0000 0.0000 24483.8446 -37085.2261 311.1439 -61569.0707 -36910.2604 310.2437 98.9523 124.8209 348661.7504 15.7140 15.4041 PRESSURE: 43098500 55.1937 248.939 -435.291 248.939 194.381 133.973 -435.291 133.973 142.997 GPRESSURE: 43098500 50.1562 230.664 -435.15 218.885 106.539 59.7061 -429.318 350.153 345.23 PRESSAVG: 43098500 -17.5697 -8.31278 42.0113 -8.31278 -18.2951 -15.984 42.0113 -15.984 -34.1389 GPRESSAVG: 43098500 -17.06 -7.59967 42.7598 -10.2264 -18.5529 -15.881 43.3305 -15.1999 -33.9539 TIMING: 43098500 CPU: 42695.3, 0.00963369/step Wall: 42695.3, 0.00963369/step, 18.4686 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43098500 1916.1980 10482.2239 6816.9056 80.4462 -81503.4134 662.9045 0.0000 0.0000 24391.9526 -37152.7826 309.9761 -61544.7351 -36981.7572 310.2663 130.8573 167.3084 349990.3251 -23.3345 -23.1889 LDB: ============= START OF LOAD BALANCING ============== 42697.5 LDB: ============== END OF LOAD BALANCING =============== 42697.5 LDB: =============== DONE WITH MIGRATION ================ 42697.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42697.9 LDB: Largest compute 111 load 0.043342 is 13.1% of average load 0.329673 LDB: Average compute 0.012436 is 3.8% of average load 0.329673 LDB: TIME 42697.9 LOAD: AVG 0.329673 MAX 0.365481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42697.9 LOAD: AVG 0.329673 MAX 0.365481 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42697.9 LOAD: AVG 0.329673 MAX 0.348066 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42697.9 LDB: =============== DONE WITH MIGRATION ================ 42697.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43099000 -119.841 131.115 -66.326 131.115 -218.905 11.0821 -66.326 11.0821 -205.635 GPRESSURE: 43099000 -43.0502 120.494 -20.1182 137.825 -280.718 -73.7192 80.4814 29.1308 -181.655 PRESSAVG: 43099000 10.2749 30.2767 26.4619 30.2767 16.4712 -8.21848 26.4619 -8.21848 12.5893 GPRESSAVG: 43099000 9.72358 29.1742 26.0116 33.4769 19.1934 -7.5179 23.1259 -8.85576 10.5053 TIMING: 43099000 CPU: 42700.2, 0.00965031/step Wall: 42700.2, 0.00965031/step, 18.4991 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43099000 1937.3106 10428.4978 6857.6204 97.0989 -81511.5313 688.0570 0.0000 0.0000 24414.6184 -37088.3281 310.2641 -61502.9465 -36908.6138 310.8508 -181.4604 -168.4744 350174.5595 13.1118 13.1408 PRESSURE: 43099500 211.784 18.0408 -1.27659 18.0408 119.873 -200.769 -1.27659 -200.769 318.592 GPRESSURE: 43099500 81.6698 -7.71819 46.7918 -169.658 306.926 -187.958 34.2503 2.9071 294.524 PRESSAVG: 43099500 -3.357 0.797451 15.2238 0.797451 -16.2019 28.694 15.2238 28.694 37.0874 GPRESSAVG: 43099500 -3.92355 2.10324 13.963 -1.28028 -15.8704 26.6253 14.501 27.6534 36.2086 TIMING: 43099500 CPU: 42705, 0.00962998/step Wall: 42705, 0.00962998/step, 18.4588 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43099500 1879.8730 10381.8548 6876.1762 82.0129 -81698.8128 661.8588 0.0000 0.0000 24725.3826 -37091.6545 314.2134 -61817.0371 -36906.3196 311.2927 216.7500 227.7066 349497.3836 5.8428 5.4716 PRESSURE: 43100000 333.872 10.6019 -42.9339 10.6019 578.31 -300.04 -42.9339 -300.04 352.196 GPRESSURE: 43100000 372.993 -70.5112 -15.4855 50.8939 535.561 -290.235 -130.585 -194.424 477.254 PRESSAVG: 43100000 -67.4822 -8.61839 -5.60886 -8.61839 75.2292 -33.2662 -5.60886 -33.2662 -11.0682 GPRESSAVG: 43100000 -66.8892 -10.8438 -5.50717 -6.63317 72.6308 -33.1362 -4.62573 -32.3974 -10.8291 TIMING: 43100000 CPU: 42709.8, 0.00961686/step Wall: 42709.8, 0.00961687/step, 18.4323 hours remaining, 3939.058594 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: 43100000 1920.9456 10488.7601 6863.6479 88.4228 -81845.5924 826.2765 0.0000 0.0000 24368.6523 -37288.8872 309.6800 -61657.5395 -37119.6929 310.6363 421.4593 461.9360 350096.4646 -1.1071 -1.6958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43100000 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 LDB: ============= START OF LOAD BALANCING ============== 42713 LDB: ============== END OF LOAD BALANCING =============== 42713 LDB: =============== DONE WITH MIGRATION ================ 42713 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42713.4 LDB: Largest compute 78 load 0.043437 is 13.1% of average load 0.330763 LDB: Average compute 0.012464 is 3.8% of average load 0.330763 LDB: TIME 42713.4 LOAD: AVG 0.330763 MAX 0.360802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42713.4 LOAD: AVG 0.330763 MAX 0.360802 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42713.4 LOAD: AVG 0.330763 MAX 0.349668 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42713.4 LDB: =============== DONE WITH MIGRATION ================ 42713.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43100500 -158.131 117.025 -74.2423 117.025 -247.449 358.468 -74.2423 358.468 -190.276 GPRESSURE: 43100500 -239.153 404.555 -3.09301 92.517 -88.4007 293.014 -219.076 169.634 -211.274 PRESSAVG: 43100500 -59.7692 4.8794 -24.8327 4.8794 62.3561 -15.2906 -24.8327 -15.2906 -3.78882 GPRESSAVG: 43100500 -60.8882 4.43628 -25.5744 1.21354 63.1945 -14.8086 -25.7147 -16.5661 -2.99117 TIMING: 43100500 CPU: 42714.7, 0.00973138/step Wall: 42714.7, 0.00973138/step, 18.6505 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43100500 1944.7928 10403.2273 6897.0829 84.6488 -81423.9224 537.3595 0.0000 0.0000 24432.7968 -37124.0143 310.4952 -61556.8111 -36947.8454 310.2695 -198.6185 -179.6091 349882.9914 -0.4006 -0.2283 PRESSURE: 43101000 -280.983 241.558 232.167 241.558 219.21 63.2108 232.167 63.2108 -448.602 GPRESSURE: 43101000 -270.516 282.754 236.307 389.021 347.336 104.117 58.1766 -27.0441 -448.502 PRESSAVG: 43101000 -26.2879 15.8984 24.7769 15.8984 47.9923 -21.9112 24.7769 -21.9112 -31.9123 GPRESSAVG: 43101000 -24.7852 16.6472 25.0408 15.8729 47.8022 -20.6533 25.2361 -21.2919 -32.9309 TIMING: 43101000 CPU: 42719.5, 0.00970266/step Wall: 42719.5, 0.00970266/step, 18.5941 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43101000 1888.3621 10433.9881 6865.1567 92.2739 -81335.6675 455.3945 0.0000 0.0000 24470.4969 -37129.9953 310.9743 -61600.4922 -36944.2119 311.2532 -170.1247 -123.8939 350222.5570 -3.4026 -3.3046 PRESSURE: 43101500 -177.548 -136.998 -229.476 -136.998 -544.939 -232.125 -229.476 -232.125 -26.0423 GPRESSURE: 43101500 -212.811 -37.7257 -64.6337 -94.6511 -468.272 -207.222 -310.764 -195.003 21.9513 PRESSAVG: 43101500 -6.10949 14.1137 21.2731 14.1137 36.4871 -16.6903 21.2731 -16.6903 23.7164 GPRESSAVG: 43101500 -7.7492 15.126 21.3569 14.7773 35.0424 -16.957 22.2849 -16.9439 25.6713 TIMING: 43101500 CPU: 42724.3, 0.00964021/step Wall: 42724.3, 0.00964021/step, 18.473 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43101500 1908.4782 10403.6486 6849.0104 81.0771 -81207.0498 522.0140 0.0000 0.0000 24373.3058 -37069.5158 309.7391 -61442.8215 -36899.3071 310.1055 -249.5097 -219.7107 351799.6115 18.0313 17.6548 LDB: ============= START OF LOAD BALANCING ============== 42728.4 LDB: ============== END OF LOAD BALANCING =============== 42728.4 LDB: =============== DONE WITH MIGRATION ================ 42728.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42728.8 LDB: Largest compute 78 load 0.039443 is 11.9% of average load 0.331095 LDB: Average compute 0.012448 is 3.8% of average load 0.331095 LDB: TIME 42728.8 LOAD: AVG 0.331095 MAX 0.353809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42728.8 LOAD: AVG 0.331095 MAX 0.353809 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42728.8 LOAD: AVG 0.331095 MAX 0.35063 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42728.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42728.8 PRESSURE: 43102000 603.386 -170.396 3.30575 -170.396 -227.844 -97.3445 3.30575 -97.3445 858.722 GPRESSURE: 43102000 616.48 -61.9245 -16.9207 -27.2622 -67.3047 -170.136 89.9014 -132.939 857.13 PRESSAVG: 43102000 -5.38475 -7.92298 14.933 -7.92298 19.7786 17.3687 14.933 17.3687 34.8309 GPRESSAVG: 43102000 -5.18435 -6.60774 14.9091 -6.72836 21.1797 18.3809 15.0733 18.3964 34.0034 TIMING: 43102000 CPU: 42729.2, 0.00966167/step Wall: 42729.2, 0.00966167/step, 18.5128 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43102000 1846.1693 10303.7289 6878.3955 97.6151 -81451.0029 776.4990 0.0000 0.0000 24376.4632 -37172.1318 309.7793 -61548.5950 -37009.0667 309.6233 411.4211 468.7685 349278.6651 16.4082 16.6663 PRESSURE: 43102500 -151.762 -167.488 -35.0718 -167.488 361.665 -228.163 -35.0718 -228.163 50.0122 GPRESSURE: 43102500 -21.0498 -114.295 -296.361 -127.065 370.466 -185.116 106.725 -157.309 28.3314 PRESSAVG: 43102500 -3.52561 -58.1883 -13.2992 -58.1883 26.7136 1.75778 -13.2992 1.75778 14.5591 GPRESSAVG: 43102500 -3.34528 -57.7602 -14.462 -59.3471 25.7224 1.06261 -11.9616 2.18068 14.3554 TIMING: 43102500 CPU: 42733.9, 0.00957163/step Wall: 42733.9, 0.00957163/step, 18.339 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43102500 1885.0402 10340.1975 6846.1897 66.8817 -81520.2326 755.0878 0.0000 0.0000 24419.1350 -37207.7006 310.3215 -61626.8356 -37037.6819 310.0558 86.6384 125.9157 351072.6615 12.5824 12.2442 PRESSURE: 43103000 155.769 -30.8997 -102.862 -30.8997 -275.214 306.186 -102.862 306.186 -39.7976 GPRESSURE: 43103000 149.462 130.149 2.13406 -141.976 -278.372 120.875 -119.224 184.88 11.3085 PRESSAVG: 43103000 9.50057 -21.6395 17.1242 -21.6395 -49.5033 30.3694 17.1242 30.3694 -2.43248 GPRESSAVG: 43103000 11.0303 -19.8203 17.2389 -21.6752 -50.0409 31.585 16.4109 30.4811 -3.94953 TIMING: 43103000 CPU: 42738.7, 0.00946517/step Wall: 42738.7, 0.00946517/step, 18.1337 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43103000 1922.5666 10386.3917 6878.4528 92.4258 -81243.4501 375.8592 0.0000 0.0000 24515.0355 -37072.7187 311.5403 -61587.7542 -36889.4250 310.3218 -53.0811 -39.2004 350732.5262 -14.1451 -14.3201 LDB: ============= START OF LOAD BALANCING ============== 42743.8 LDB: ============== END OF LOAD BALANCING =============== 42743.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42743.8 LDB: ============= START OF LOAD BALANCING ============== 42744.1 LDB: Largest compute 78 load 0.042161 is 12.8% of average load 0.328522 LDB: Average compute 0.012456 is 3.8% of average load 0.328522 LDB: TIME 42744.1 LOAD: AVG 0.328522 MAX 0.355261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42744.1 LOAD: AVG 0.328522 MAX 0.355261 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42744.1 LOAD: AVG 0.328522 MAX 0.347622 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42744.1 LDB: =============== DONE WITH MIGRATION ================ 42744.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43103500 272.632 -110.465 -34.6089 -110.465 -245.534 -153.68 -34.6089 -153.68 254.656 GPRESSURE: 43103500 330.345 -118.238 -52.9137 7.81694 -204.567 -141.47 21.0405 -287.452 168.962 PRESSAVG: 43103500 31.7909 -2.2883 -11.9705 -2.2883 -22.3631 -32.1437 -11.9705 -32.1437 27.9379 GPRESSAVG: 43103500 32.1316 -1.76269 -12.3259 -3.12209 -21.8969 -32.8105 -10.7323 -32.2229 28.207 TIMING: 43103500 CPU: 42743.5, 0.00965071/step Wall: 42743.5, 0.00965071/step, 18.4878 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43103500 1867.3308 10450.9893 6902.3898 84.9193 -81777.3624 843.9351 0.0000 0.0000 24321.0100 -37306.7880 309.0746 -61627.7980 -37126.2707 309.8610 93.9177 98.2464 349762.8819 12.4552 12.8139 PRESSURE: 43104000 669.456 14.516 -19.3272 14.516 331.469 114.947 -19.3272 114.947 37.5444 GPRESSURE: 43104000 570.843 -42.836 39.9441 39.0389 345.937 -30.0998 -205.826 65.3988 120.712 PRESSAVG: 43104000 60.8145 -15.3007 32.1 -15.3007 2.30722 33.1012 32.1 33.1012 19.741 GPRESSAVG: 43104000 59.5279 -16.8525 32.6887 -15.1392 3.93225 34.7911 35.0162 32.9473 21.4229 TIMING: 43104000 CPU: 42748.3, 0.00964883/step Wall: 42748.3, 0.00964883/step, 18.4829 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43104000 1833.7983 10446.7151 6896.8482 88.7594 -81623.3788 711.2502 0.0000 0.0000 24347.0245 -37298.9831 309.4052 -61646.0076 -37127.4876 309.4516 346.1562 345.8306 350954.9673 27.6209 28.2943 PRESSURE: 43104500 -471.3 -148.224 -233.297 -148.224 -101.21 179.983 -233.297 179.983 620.123 GPRESSURE: 43104500 -410.282 -45.1183 -105.581 -130.053 -9.63239 113.609 -211.148 240.01 572.871 PRESSAVG: 43104500 -48.2931 -22.9685 40.0059 -22.9685 8.51095 13.5241 40.0059 13.5241 -8.11541 GPRESSAVG: 43104500 -47.3435 -21.7765 40.8439 -24.6159 7.42067 14.8135 42.36 13.6596 -9.24276 TIMING: 43104500 CPU: 42753.2, 0.00964918/step Wall: 42753.2, 0.00964918/step, 18.4822 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43104500 1865.8295 10450.2040 6843.9509 98.1324 -81646.1635 864.4502 0.0000 0.0000 24350.3297 -37173.2668 309.4472 -61523.5964 -36993.3718 309.4395 15.8707 50.9856 352174.3411 -15.9658 -16.3885 LDB: ============= START OF LOAD BALANCING ============== 42759.2 LDB: ============== END OF LOAD BALANCING =============== 42759.2 LDB: =============== DONE WITH MIGRATION ================ 42759.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42759.6 LDB: Largest compute 2465 load 0.041750 is 12.7% of average load 0.329720 LDB: Average compute 0.012466 is 3.8% of average load 0.329720 LDB: TIME 42759.6 LOAD: AVG 0.32972 MAX 0.354183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42759.6 LOAD: AVG 0.32972 MAX 0.354183 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42759.6 LOAD: AVG 0.32972 MAX 0.348413 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42759.6 LDB: =============== DONE WITH MIGRATION ================ 42759.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43105000 5.9365 19.7848 -190.239 19.7848 309.314 124.829 -190.239 124.829 595.811 GPRESSURE: 43105000 21.9268 -25.6133 -73.9422 118.185 432.479 143.614 -71.3417 87.1234 519.85 PRESSAVG: 43105000 -72.7565 4.44709 1.94301 4.44709 74.1899 -2.03036 1.94301 -2.03036 -2.2236 GPRESSAVG: 43105000 -73.391 5.63084 1.61047 4.38548 73.5239 -1.23915 0.964718 -1.05654 -3.01499 TIMING: 43105000 CPU: 42758, 0.00969723/step Wall: 42758, 0.00969724/step, 18.5729 hours remaining, 3939.058594 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: 43105000 1914.1539 10346.1801 6851.6610 80.3440 -81881.7141 952.4797 0.0000 0.0000 24467.7828 -37269.1125 310.9398 -61736.8953 -37091.8755 309.9030 303.6870 324.7520 350529.3978 -0.2634 -0.9607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43105000 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: 43105500 -347.993 356.725 70.2235 356.725 -516.641 -141.241 70.2235 -141.241 -364.085 GPRESSURE: 43105500 -289.505 206.574 49.5189 248.166 -398.625 -117.569 205.033 24.5166 -459.845 PRESSAVG: 43105500 -42.1255 6.17389 1.44164 6.17389 16.3903 -16.8593 1.44164 -16.8593 0.990886 GPRESSAVG: 43105500 -42.7846 5.55178 0.166559 4.64418 18.1199 -16.2252 1.23833 -18.7486 1.99176 TIMING: 43105500 CPU: 42762.8, 0.00962871/step Wall: 42762.8, 0.0096287/step, 18.4403 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43105500 1922.3156 10417.4095 6875.9793 83.5191 -81546.1317 787.1203 0.0000 0.0000 24418.5899 -37041.1979 310.3146 -61459.7878 -36861.9725 309.6350 -409.5730 -382.6580 350230.7605 -8.2481 -7.5576 PRESSURE: 43106000 0.407653 204.708 -200.182 204.708 254.605 -1.24804 -200.182 -1.24804 22.3806 GPRESSURE: 43106000 19.425 234.006 -219.02 -5.31553 314.158 -85.7767 -221.913 171.204 12.9855 PRESSAVG: 43106000 -95.4359 -11.8562 34.2752 -11.8562 78.5636 -28.8652 34.2752 -28.8652 1.85759 GPRESSAVG: 43106000 -95.3175 -11.8278 36.0095 -12.8037 76.8728 -30.1269 31.926 -28.0088 2.09606 TIMING: 43106000 CPU: 42767.6, 0.00961868/step Wall: 42767.6, 0.00961868/step, 18.4198 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43106000 1886.8958 10363.3781 6877.8408 97.9338 -81401.7837 554.2991 0.0000 0.0000 24296.7297 -37324.7064 308.7660 -61621.4361 -37148.6264 309.8836 92.4643 115.5229 350698.3075 -5.0049 -5.4495 PRESSURE: 43106500 -421.628 -431.918 -277.932 -431.918 377.031 138.825 -277.932 138.825 62.3878 GPRESSURE: 43106500 -355.675 -391.992 -295.793 -425.845 398.636 187.425 -64.8263 98.0143 57.9451 PRESSAVG: 43106500 43.4349 -18.5248 26.6949 -18.5248 -35.1215 5.43935 26.6949 5.43935 -4.22244 GPRESSAVG: 43106500 42.0645 -18.2706 26.595 -15.9458 -33.4795 6.21208 24.1435 2.98979 -2.63816 TIMING: 43106500 CPU: 42772.5, 0.00965343/step Wall: 42772.5, 0.00965343/step, 18.485 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43106500 1932.2090 10506.2360 6912.9679 97.3379 -81464.5203 530.9989 0.0000 0.0000 24294.1856 -37190.5850 308.7337 -61484.7706 -37007.3043 309.0903 5.9302 33.6354 349394.9772 1.3636 1.9823 LDB: ============= START OF LOAD BALANCING ============== 42774.6 LDB: ============== END OF LOAD BALANCING =============== 42774.6 LDB: =============== DONE WITH MIGRATION ================ 42774.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42775 LDB: Largest compute 2465 load 0.042379 is 12.8% of average load 0.331904 LDB: Average compute 0.012507 is 3.8% of average load 0.331904 LDB: TIME 42775 LOAD: AVG 0.331904 MAX 0.366292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42775 LOAD: AVG 0.331904 MAX 0.366292 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42775 LOAD: AVG 0.331904 MAX 0.351399 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42775 LDB: =============== DONE WITH MIGRATION ================ 42775 Info: useSync: 1 useProxySync: 0 PRESSURE: 43107000 8.24058 -322.147 -23.2063 -322.147 -656.163 -184.461 -23.2063 -184.461 -329.082 GPRESSURE: 43107000 -86.3033 -318.757 70.2768 -269.553 -618.979 -250.517 -125.415 -171.448 -222.34 PRESSAVG: 43107000 -37.599 1.81258 -8.35145 1.81258 30.6203 24.5507 -8.35145 24.5507 2.65183 GPRESSAVG: 43107000 -37.0699 2.55137 -7.41043 0.64854 30.8605 25.5117 -8.65375 24.5697 2.00515 TIMING: 43107000 CPU: 42777.3, 0.00972935/step Wall: 42777.3, 0.00972935/step, 18.629 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43107000 1885.8300 10491.9366 6896.0658 85.3047 -81524.3754 494.6912 0.0000 0.0000 24469.8117 -37200.7354 310.9656 -61670.5471 -37015.7338 310.4482 -325.6683 -309.2074 349856.9330 -1.4423 -1.4014 PRESSURE: 43107500 -49.2153 -101.392 284.681 -101.392 13.9295 124.149 284.681 124.149 -501.618 GPRESSURE: 43107500 -4.32612 -197.831 318.879 -318.567 85.8429 12.2543 196.92 73.1381 -471.08 PRESSAVG: 43107500 -5.42119 -4.9 56.4469 -4.9 17.6894 12.6396 56.4469 12.6396 -7.58849 GPRESSAVG: 43107500 -5.61815 -4.20162 54.5987 -6.27499 18.8869 11.8869 57.7934 12.4371 -8.4252 TIMING: 43107500 CPU: 42782.2, 0.00971647/step Wall: 42782.2, 0.00971647/step, 18.603 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43107500 1899.9116 10433.1997 6842.2205 86.7165 -81385.1686 568.9823 0.0000 0.0000 24463.0683 -37091.0696 310.8799 -61554.1379 -36913.4266 310.7998 -178.9681 -129.8545 350031.9188 1.5599 1.6145 PRESSURE: 43108000 103.115 234.207 -99.1096 234.207 -382.391 -281.668 -99.1096 -281.668 1062.23 GPRESSURE: 43108000 4.51058 26.367 -151.769 405.154 -296.639 -126.253 -47.15 -373.926 1030.62 PRESSAVG: 43108000 -42.0442 -20.9578 -0.767347 -20.9578 38.137 27.3364 -0.767347 27.3364 -33.683 GPRESSAVG: 43108000 -40.6201 -22.6796 1.13801 -19.8134 38.8494 29.9874 -0.523831 27.7201 -33.4895 TIMING: 43108000 CPU: 42787, 0.00974601/step Wall: 42787, 0.00974601/step, 18.6582 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43108000 1923.6245 10415.0553 6894.8703 104.2142 -81350.1644 619.4951 0.0000 0.0000 24285.6666 -37107.2384 308.6254 -61392.9050 -36932.5361 310.3809 260.9858 246.1625 349271.0606 -12.5301 -11.7534 LDB: ============= START OF LOAD BALANCING ============== 42790.2 LDB: ============== END OF LOAD BALANCING =============== 42790.2 LDB: =============== DONE WITH MIGRATION ================ 42790.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42790.6 LDB: Largest compute 2465 load 0.041916 is 12.7% of average load 0.329589 LDB: Average compute 0.012476 is 3.8% of average load 0.329589 LDB: TIME 42790.6 LOAD: AVG 0.329589 MAX 0.367106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42790.6 LOAD: AVG 0.329589 MAX 0.367106 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42790.6 LOAD: AVG 0.329589 MAX 0.349197 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42790.6 LDB: =============== DONE WITH MIGRATION ================ 42790.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43108500 260.332 35.8145 178.293 35.8145 306.537 -302.108 178.293 -302.108 -74.6944 GPRESSURE: 43108500 214.664 1.97276 227.782 19.7253 375.063 -143.121 257.841 -316.126 -4.20599 PRESSAVG: 43108500 -26.1229 -23.4636 50.3703 -23.4636 8.73121 54.9435 50.3703 54.9435 18.5763 GPRESSAVG: 43108500 -24.7173 -22.6117 51.2271 -22.5967 7.53886 55.2712 50.0686 53.5646 18.6074 TIMING: 43108500 CPU: 42791.9, 0.00969275/step Wall: 42791.9, 0.00969275/step, 18.5549 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43108500 1888.0153 10272.0899 6814.2181 92.2717 -81767.0474 781.0089 0.0000 0.0000 24424.2129 -37495.2307 310.3861 -61919.4436 -37315.5463 308.4250 164.0581 195.1735 349062.1182 0.3949 0.4763 PRESSURE: 43109000 -175.509 179.377 -146.837 179.377 527.54 -15.3845 -146.837 -15.3845 -527.607 GPRESSURE: 43109000 -308.608 136.649 -152.701 -23.2063 685.724 5.26421 207.603 1.81853 -458.937 PRESSAVG: 43109000 38.7645 55.421 -27.7745 55.421 10.367 14.2355 -27.7745 14.2355 -9.09964 GPRESSAVG: 43109000 37.9294 54.5561 -28.0841 54.953 9.94461 15.3682 -28.396 15.3073 -7.30686 TIMING: 43109000 CPU: 42796.7, 0.00960347/step Wall: 42796.7, 0.00960347/step, 18.3826 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43109000 1896.3529 10373.0964 6856.7127 83.2257 -81409.0419 493.7796 0.0000 0.0000 24342.9975 -37362.8772 309.3540 -61705.8747 -37183.5640 308.5624 -58.5252 -27.2735 348863.3404 13.3439 13.5224 PRESSURE: 43109500 232 -101.387 294.597 -101.387 50.612 -18.9043 294.597 -18.9043 -101.847 GPRESSURE: 43109500 183.664 -173.868 287.427 36.664 -12.1712 -158.37 180.503 -144.847 85.625 PRESSAVG: 43109500 -58.1854 38.1639 -3.76379 38.1639 92.6169 16.5623 -3.76379 16.5623 12.6462 GPRESSAVG: 43109500 -59.1254 40.6024 -4.99189 39.2149 93.4247 13.7099 -5.61235 18.5831 12.5627 TIMING: 43109500 CPU: 42801.5, 0.00966037/step Wall: 42801.5, 0.00966037/step, 18.4902 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43109500 1882.6268 10493.0090 6901.1655 78.3124 -81434.5429 466.5750 0.0000 0.0000 24173.9601 -37438.8942 307.2058 -61612.8543 -37273.6832 308.8724 60.2549 85.7061 349102.8194 15.6926 15.6207 LDB: ============= START OF LOAD BALANCING ============== 42805.6 LDB: ============== END OF LOAD BALANCING =============== 42805.6 LDB: =============== DONE WITH MIGRATION ================ 42805.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42806 LDB: Largest compute 2695 load 0.041433 is 12.6% of average load 0.329955 LDB: Average compute 0.012468 is 3.8% of average load 0.329955 LDB: TIME 42806 LOAD: AVG 0.329955 MAX 0.355095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42806 LOAD: AVG 0.329955 MAX 0.355095 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42806 LOAD: AVG 0.329955 MAX 0.349466 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42806 LDB: =============== DONE WITH MIGRATION ================ 42806 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 -57.063 -82.6037 254.063 -82.6037 -33.9016 81.2948 254.063 81.2948 493.491 GPRESSURE: 43110000 -31.1781 -110.008 243.407 15.6471 -29.4597 39.9224 -51.6185 142.589 501.423 PRESSAVG: 43110000 -39.7775 27.7825 15.2943 27.7825 72.0761 13.5724 15.2943 13.5724 -36.2503 GPRESSAVG: 43110000 -40.5462 28.9397 14.5834 27.6721 71.3833 12.4159 15.1256 12.7939 -36.0412 TIMING: 43110000 CPU: 42806.4, 0.00971195/step Wall: 42806.4, 0.00971195/step, 18.5876 hours remaining, 3939.058594 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: 43110000 1901.1072 10390.6427 6842.1339 89.8080 -81672.6754 670.6160 0.0000 0.0000 24356.2803 -37422.0873 309.5228 -61778.3676 -37249.0118 308.0457 134.1753 146.9285 350781.3339 -1.3172 -1.7347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43110000 PRESSURE: 43110500 232.852 14.656 70.394 14.656 412.245 36.7291 70.394 36.7291 -0.489718 GPRESSURE: 43110500 287.859 66.6333 205.878 144.7 406.708 105.63 74.6618 165.103 30.9903 PRESSAVG: 43110500 -86.2721 -43.7314 -55.5905 -43.7314 73.237 12.0251 -55.5905 12.0251 13.2964 GPRESSAVG: 43110500 -86.1074 -43.1017 -55.378 -43.6747 72.9735 11.1435 -55.0793 11.1317 13.3656 TIMING: 43110500 CPU: 42811.3, 0.00978189/step Wall: 42811.3, 0.00978189/step, 18.7201 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43110500 1879.8180 10454.6898 6846.2507 89.8383 -81684.2099 825.7924 0.0000 0.0000 24358.9290 -37228.8917 309.5564 -61587.8207 -37054.4151 310.0060 214.8690 241.8525 350275.5722 0.0871 0.0772 PRESSURE: 43111000 653.846 171.872 406.097 171.872 479.54 -16.397 406.097 -16.397 -69.0524 GPRESSURE: 43111000 563.683 58.7865 291.652 127.327 406.811 -7.2712 474.41 171.978 117.516 PRESSAVG: 43111000 -69.1921 -10.4826 -19.3177 -10.4826 61.6049 23.195 -19.3177 23.195 8.93066 GPRESSAVG: 43111000 -69.1123 -12.7625 -19.2768 -9.00022 60.4457 22.7632 -18.3586 24.3082 9.06545 TIMING: 43111000 CPU: 42816.2, 0.00975239/step Wall: 42816.2, 0.00975238/step, 18.6623 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43111000 1838.4471 10269.5571 6839.7265 92.6108 -81442.8741 763.9477 0.0000 0.0000 24094.3872 -37544.1977 306.1946 -61638.5849 -37374.0429 309.1076 354.7778 362.6699 348348.7700 0.4478 0.1329 LDB: ============= START OF LOAD BALANCING ============== 42821.3 LDB: ============== END OF LOAD BALANCING =============== 42821.3 LDB: =============== DONE WITH MIGRATION ================ 42821.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42821.7 LDB: Largest compute 100 load 0.041644 is 12.6% of average load 0.330390 LDB: Average compute 0.012479 is 3.8% of average load 0.330390 LDB: TIME 42821.7 LOAD: AVG 0.33039 MAX 0.355376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42821.7 LOAD: AVG 0.33039 MAX 0.355376 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42821.7 LOAD: AVG 0.33039 MAX 0.349728 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42821.7 LDB: =============== DONE WITH MIGRATION ================ 42821.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43111500 17.9719 -7.45745 -297.968 -7.45745 5.7683 135.373 -297.968 135.373 270.34 GPRESSURE: 43111500 91.0845 -37.5247 -84.2268 -40.593 -40.0889 198.497 -116.54 185.386 318.232 PRESSAVG: 43111500 12.2409 -4.8009 -17.5708 -4.8009 31.446 -17.3895 -17.5708 -17.3895 -14.3065 GPRESSAVG: 43111500 14.2805 -5.12109 -17.5774 -4.36233 30.0048 -16.2952 -17.3868 -18.0974 -15.0285 TIMING: 43111500 CPU: 42821, 0.00977448/step Wall: 42821, 0.00977448/step, 18.7032 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43111500 1860.4622 10336.9925 6889.6986 89.3569 -81321.0641 474.8384 0.0000 0.0000 24521.1248 -37148.5907 311.6176 -61669.7155 -36962.2069 309.1221 98.0268 123.0759 350914.4038 9.7935 9.7523 PRESSURE: 43112000 -374.193 -220.432 41.93 -220.432 371.199 114.467 41.93 114.467 -1205.96 GPRESSURE: 43112000 -453.792 -129.295 -127.447 -265.396 413.214 75.4307 22.8361 22.1921 -1073.36 PRESSAVG: 43112000 -59.7284 -32.5505 -49.4898 -32.5505 78.0256 5.61937 -49.4898 5.61937 -25.3646 GPRESSAVG: 43112000 -57.9027 -33.7511 -51.883 -30.8602 79.7598 7.24069 -47.8619 5.08697 -24.9585 TIMING: 43112000 CPU: 42825.9, 0.00966209/step Wall: 42825.9, 0.00966209/step, 18.4868 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43112000 1907.6868 10477.9411 6808.3632 94.2818 -81496.2575 631.1392 0.0000 0.0000 24462.5027 -37114.3427 310.8727 -61576.8454 -36936.6535 311.1054 -402.9838 -371.3112 351125.2628 -2.3558 -1.0338 PRESSURE: 43112500 73.899 147.305 47.4497 147.305 148.281 -60.6021 47.4497 -60.6021 -75.5217 GPRESSURE: 43112500 121.712 242.415 -1.49037 65.8089 107.653 -28.4176 -1.75408 -84.5711 -54.0242 PRESSAVG: 43112500 18.4099 24.9689 20.4937 24.9689 41.8017 5.45441 20.4937 5.45441 -29.5152 GPRESSAVG: 43112500 19.4903 25.5631 19.9844 24.1062 43.5555 5.59303 19.0182 4.97683 -28.695 TIMING: 43112500 CPU: 42830.7, 0.00961444/step Wall: 42830.7, 0.00961444/step, 18.3943 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43112500 1909.5439 10376.4523 6813.7077 76.5906 -81473.0870 690.6729 0.0000 0.0000 24370.5204 -37235.5991 309.7037 -61606.1194 -37062.1146 310.1181 48.8862 58.4470 351330.3158 10.2321 11.4503 LDB: ============= START OF LOAD BALANCING ============== 42836.7 LDB: ============== END OF LOAD BALANCING =============== 42836.7 LDB: =============== DONE WITH MIGRATION ================ 42836.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42837.1 LDB: Largest compute 254 load 0.044315 is 13.4% of average load 0.331730 LDB: Average compute 0.012484 is 3.8% of average load 0.331730 LDB: TIME 42837.1 LOAD: AVG 0.33173 MAX 0.35516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42837.1 LOAD: AVG 0.33173 MAX 0.35516 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42837.1 LOAD: AVG 0.33173 MAX 0.351461 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42837.1 LDB: =============== DONE WITH MIGRATION ================ 42837.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43113000 -618.429 259.097 269.499 259.097 476.821 -77.3413 269.499 -77.3413 -151.354 GPRESSURE: 43113000 -540.38 -2.27653 186.568 342.536 352.216 -112.385 247.918 102.765 -12.4948 PRESSAVG: 43113000 -61.9183 33.6418 -17.3922 33.6418 89.3465 55.2629 -17.3922 55.2629 5.77533 GPRESSAVG: 43113000 -60.7914 31.9792 -17.3511 34.7867 89.2997 53.0135 -17.7393 54.4641 4.77004 TIMING: 43113000 CPU: 42835.5, 0.0095891/step Wall: 42835.5, 0.0095891/step, 18.3445 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43113000 1876.5138 10341.7712 6836.1683 87.0493 -81613.5797 756.1350 0.0000 0.0000 24178.4646 -37537.4776 307.2631 -61715.9422 -37369.4919 308.3802 -97.6541 -66.8865 350318.8424 11.0678 11.0928 PRESSURE: 43113500 -383.985 -325.479 -63.6213 -325.479 143.144 45.8246 -63.6213 45.8246 218.766 GPRESSURE: 43113500 -320.34 -280.998 15.4575 -179.91 241.74 151.677 105.236 18.2646 67.6309 PRESSAVG: 43113500 -100.518 -8.64995 -30.2496 -8.64995 125.803 -44.7746 -30.2496 -44.7746 -13.526 GPRESSAVG: 43113500 -103.303 -8.83792 -30.7374 -7.74352 125.013 -45.6891 -30.0531 -45.4529 -14.4916 TIMING: 43113500 CPU: 42840.3, 0.00964751/step Wall: 42840.3, 0.00964751/step, 18.4549 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43113500 1947.9604 10394.3936 6873.6890 86.3827 -81918.6704 732.8601 0.0000 0.0000 24560.6390 -37322.7456 312.1198 -61883.3846 -37149.7584 309.1981 -7.3581 -3.6565 350406.9255 3.9197 2.4060 PRESSURE: 43114000 -26.7879 -501.745 -128.705 -501.745 212.669 54.1414 -128.705 54.1414 -173.275 GPRESSURE: 43114000 -74.711 -209.566 -108.965 -477.878 173.598 21.9624 -215.151 20.2123 -78.6021 PRESSAVG: 43114000 -84.8272 -60.0915 -48.6851 -60.0915 29.479 -31.2084 -48.6851 -31.2084 -14.777 GPRESSAVG: 43114000 -85.4181 -58.2266 -50.5476 -62.2921 29.2615 -31.2432 -49.4002 -29.3934 -14.9836 TIMING: 43114000 CPU: 42845.1, 0.00957616/step Wall: 42845.1, 0.00957616/step, 18.3171 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43114000 1902.0865 10452.2913 6846.5465 79.8975 -81449.3576 460.8580 0.0000 0.0000 24420.2673 -37287.4105 310.3359 -61707.6779 -37106.1821 308.6795 4.2022 6.7617 349232.3445 -23.3751 -23.7134 PRESSURE: 43114500 -0.120796 106.057 189.572 106.057 162.707 141.619 189.572 141.619 193.667 GPRESSURE: 43114500 25.3776 141.426 146.873 78.6789 162.318 62.0437 243.683 29.3849 228.481 PRESSAVG: 43114500 -76.2801 -45.4515 -25.5562 -45.4515 36.402 -22.9748 -25.5562 -22.9748 12.6433 GPRESSAVG: 43114500 -74.7089 -45.1049 -24.6437 -46.6983 35.6204 -21.8516 -25.9017 -24.5599 12.0937 TIMING: 43114500 CPU: 42849.9, 0.00962132/step Wall: 42849.9, 0.00962132/step, 18.4021 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43114500 1926.1058 10502.1556 6802.6857 89.1687 -81674.6420 707.0790 0.0000 0.0000 24384.0772 -37263.3699 309.8760 -61647.4471 -37093.8298 309.7725 118.7511 138.7256 348733.6247 -9.0783 -8.9982 LDB: ============= START OF LOAD BALANCING ============== 42852.1 LDB: ============== END OF LOAD BALANCING =============== 42852.1 LDB: =============== DONE WITH MIGRATION ================ 42852.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42852.5 LDB: Largest compute 2465 load 0.043171 is 13.1% of average load 0.330373 LDB: Average compute 0.012470 is 3.8% of average load 0.330373 LDB: TIME 42852.5 LOAD: AVG 0.330373 MAX 0.359923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42852.5 LOAD: AVG 0.330373 MAX 0.359923 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42852.5 LOAD: AVG 0.330373 MAX 0.350024 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42852.5 LDB: =============== DONE WITH MIGRATION ================ 42852.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43115000 425.183 98.0103 -35.6911 98.0103 345.054 -185.673 -35.6911 -185.673 163.999 GPRESSURE: 43115000 462.2 58.2671 2.6657 -50.9556 372.982 -31.7874 -212.742 2.60257 180.806 PRESSAVG: 43115000 7.88862 -11.7532 -42.3719 -11.7532 26.7902 14.2979 -42.3719 14.2979 5.45869 GPRESSAVG: 43115000 5.84226 -13.5086 -41.3678 -9.68129 25.8356 14.0445 -43.0426 14.6588 6.81813 TIMING: 43115000 CPU: 42854.8, 0.00979728/step Wall: 42854.8, 0.00979728/step, 18.7373 hours remaining, 3939.058594 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: 43115000 1897.0326 10470.6679 6823.5611 78.6597 -81359.2645 490.5580 0.0000 0.0000 24464.4301 -37134.3552 310.8972 -61598.7852 -36961.3679 309.6453 311.4123 338.6626 348942.5719 13.3792 12.8320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43115000 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: 43115500 -45.2674 -225.115 -17.1989 -225.115 342.752 299.054 -17.1989 299.054 491.969 GPRESSURE: 43115500 60.1123 -283.377 -130.595 -247.603 375.767 60.0206 -75.7141 17.3315 450.198 PRESSAVG: 43115500 -3.88333 -14.9867 9.82407 -14.9867 19.139 -57.9675 9.82407 -57.9675 -28.4174 GPRESSAVG: 43115500 -1.56997 -14.6001 9.13776 -16.8166 18.4115 -58.0946 8.19185 -58.3457 -28.303 TIMING: 43115500 CPU: 42859.7, 0.00982052/step Wall: 42859.7, 0.00982051/step, 18.7804 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43115500 1888.8901 10445.0675 6823.4142 106.2974 -81768.2187 765.5366 0.0000 0.0000 24655.7011 -37083.3118 313.3279 -61739.0129 -36900.0230 311.4371 263.1512 295.3591 348471.0099 -4.3873 -3.8205 PRESSURE: 43116000 96.3298 -312.122 -27.84 -312.122 410.522 208.969 -27.84 208.969 -239.156 GPRESSURE: 43116000 92.4169 -454.118 57.9133 -246.224 427.07 290.151 -84.677 163.385 -206.763 PRESSAVG: 43116000 16.5431 -20.5148 1.80952 -20.5148 7.4509 -24.1384 1.80952 -24.1384 28.3013 GPRESSAVG: 43116000 15.6098 -22.1827 3.48834 -20.0445 8.19472 -23.5414 3.10112 -23.0351 28.2633 TIMING: 43116000 CPU: 42864.6, 0.00972561/step Wall: 42864.6, 0.00972562/step, 18.5975 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43116000 1833.1914 10413.2519 6824.6909 85.6715 -81585.7567 725.4046 0.0000 0.0000 24466.2551 -37237.2913 310.9204 -61703.5464 -37065.7487 310.4784 89.2320 104.2411 349497.7016 17.4318 17.3559 LDB: ============= START OF LOAD BALANCING ============== 42867.7 LDB: ============== END OF LOAD BALANCING =============== 42867.7 LDB: =============== DONE WITH MIGRATION ================ 42867.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42868.1 LDB: Largest compute 2466 load 0.041049 is 12.4% of average load 0.330509 LDB: Average compute 0.012459 is 3.8% of average load 0.330509 LDB: TIME 42868.1 LOAD: AVG 0.330509 MAX 0.365403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42868.1 LOAD: AVG 0.330509 MAX 0.365403 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42868.1 LOAD: AVG 0.330509 MAX 0.349796 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42868.1 LDB: =============== DONE WITH MIGRATION ================ 42868.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43116500 -153.038 -241.461 10.2254 -241.461 -535.398 -207.258 10.2254 -207.258 -268.962 GPRESSURE: 43116500 -251.028 -196.447 63.6401 -255.302 -500.517 -57.3415 108.174 -114.847 -183.99 PRESSAVG: 43116500 11.7884 -42.0797 63.8731 -42.0797 -9.07958 -17.2587 63.8731 -17.2587 18.1594 GPRESSAVG: 43116500 9.15253 -41.3488 64.7492 -40.1189 -6.91844 -15.9272 63.3995 -18.1455 17.6909 TIMING: 43116500 CPU: 42869.5, 0.00983357/step Wall: 42869.5, 0.00983357/step, 18.8026 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43116500 1906.5140 10416.6942 6870.1412 87.9554 -81265.0387 546.1128 0.0000 0.0000 24463.1525 -36974.4686 310.8809 -61437.6211 -36797.8306 309.6684 -319.1327 -311.8448 351031.8034 6.9561 6.6417 PRESSURE: 43117000 -27.6762 1.47913 -69.2066 1.47913 -214.097 -153.607 -69.2066 -153.607 459.943 GPRESSURE: 43117000 15.7128 -95.2446 24.1859 10.343 -195.547 43.3206 -63.9066 -217.126 428.411 PRESSAVG: 43117000 82.8441 -44.0631 3.04014 -44.0631 -79.1373 -61.0071 3.04014 -61.0071 25.8973 GPRESSAVG: 43117000 83.1451 -46.2393 4.56938 -42.9422 -81.4781 -63.0815 2.07013 -59.9005 26.3831 TIMING: 43117000 CPU: 42874.3, 0.00970014/step Wall: 42874.3, 0.00970014/step, 18.5461 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43117000 1909.4719 10339.5330 6855.4945 104.3797 -81147.4819 571.7320 0.0000 0.0000 24506.3670 -36860.5038 311.4301 -61366.8708 -36684.2125 311.1144 72.7231 82.8590 350285.4165 9.8681 9.3500 PRESSURE: 43117500 -0.707726 -150.868 42.4745 -150.868 56.6769 77.1882 42.4745 77.1882 -426.637 GPRESSURE: 43117500 126.145 -155.937 -3.88633 -178.931 -23.0228 164.942 74.3828 95.1976 -414.906 PRESSAVG: 43117500 -15.5047 -24.3894 -9.38033 -24.3894 -45.1718 -17.0767 -9.38033 -17.0767 -33.8699 GPRESSAVG: 43117500 -14.0567 -23.9047 -11.4351 -23.7391 -43.1201 -17.0897 -8.74452 -19.3317 -35.2013 TIMING: 43117500 CPU: 42879.2, 0.00969425/step Wall: 42879.2, 0.00969425/step, 18.5335 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43117500 1901.2422 10384.1248 6846.8155 94.1602 -81381.9206 519.3878 0.0000 0.0000 24553.4528 -37082.7371 312.0285 -61636.1899 -36903.6311 310.6291 -123.5560 -103.9279 349984.8975 -31.5155 -30.7927 LDB: ============= START OF LOAD BALANCING ============== 42883.3 LDB: ============== END OF LOAD BALANCING =============== 42883.3 LDB: =============== DONE WITH MIGRATION ================ 42883.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42883.7 LDB: Largest compute 77 load 0.041962 is 12.7% of average load 0.330200 LDB: Average compute 0.012457 is 3.8% of average load 0.330200 LDB: TIME 42883.7 LOAD: AVG 0.3302 MAX 0.360965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42883.7 LOAD: AVG 0.3302 MAX 0.360965 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42883.7 LOAD: AVG 0.3302 MAX 0.349095 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42883.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42883.7 PRESSURE: 43118000 42.8495 -188.63 -72.7749 -188.63 -79.7094 -174.598 -72.7749 -174.598 -27.3615 GPRESSURE: 43118000 56.4229 -70.3502 -31.671 -48.6305 44.1031 -157.812 -64.6893 -181.112 -86.196 PRESSAVG: 43118000 29.6529 -8.29987 -46.3559 -8.29987 -10.9222 17.7285 -46.3559 17.7285 -11.3276 GPRESSAVG: 43118000 30.0949 -8.86522 -47.3202 -8.53854 -9.95457 18.3418 -44.8358 17.9997 -10.3914 TIMING: 43118000 CPU: 42884, 0.0097325/step Wall: 42884, 0.0097325/step, 18.6053 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43118000 1862.8767 10337.6233 6806.0529 89.5029 -81189.1105 655.2804 0.0000 0.0000 24323.5184 -37114.2560 309.1064 -61437.7744 -36940.6744 310.0011 -21.4071 4.7767 350730.9943 2.4677 3.2496 PRESSURE: 43118500 -638.776 103.603 -63.6 103.603 101.352 -409.022 -63.6 -409.022 -373.295 GPRESSURE: 43118500 -706.531 86.0054 113.218 202.525 287.051 -306.48 -83.6942 -495.414 -436.907 PRESSAVG: 43118500 2.22301 20.1655 -49.0502 20.1655 -1.65749 14.0119 -49.0502 14.0119 -15.6284 GPRESSAVG: 43118500 4.17631 20.3532 -46.1693 20.3322 -2.20593 13.5684 -50.8178 15.885 -17.6766 TIMING: 43118500 CPU: 42888.9, 0.00966921/step Wall: 42888.9, 0.00966921/step, 18.483 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43118500 1939.1291 10413.7194 6807.5447 84.3319 -81029.6632 455.7008 0.0000 0.0000 24430.9293 -36898.3080 310.4714 -61329.2372 -36724.1878 310.7266 -303.5729 -285.4625 350957.2512 -5.0210 -5.2354 PRESSURE: 43119000 -254.424 246.347 334.302 246.347 33.3664 30.4644 334.302 30.4644 -242.074 GPRESSURE: 43119000 -219.097 160.678 314.265 311.74 31.1848 -106.855 168.046 78.7912 -214.561 PRESSAVG: 43119000 -71.4552 19.7323 9.50103 19.7323 -16.1815 30.902 9.50103 30.902 -11.7281 GPRESSAVG: 43119000 -72.473 19.1715 7.98036 19.4114 -16.0452 29.6568 10.1061 31.2283 -11.0227 TIMING: 43119000 CPU: 42893.7, 0.00966083/step Wall: 42893.7, 0.00966083/step, 18.4656 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43119000 1867.4233 10354.7283 6811.5522 102.2520 -81576.3053 614.4259 0.0000 0.0000 24638.4113 -37187.5124 313.1081 -61825.9237 -37008.5516 310.1127 -154.3770 -134.1579 350281.2462 -33.1216 -33.1803 LDB: ============= START OF LOAD BALANCING ============== 42898.8 LDB: ============== END OF LOAD BALANCING =============== 42898.8 LDB: =============== DONE WITH MIGRATION ================ 42898.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42899.2 LDB: Largest compute 107 load 0.042223 is 12.8% of average load 0.329635 LDB: Average compute 0.012460 is 3.8% of average load 0.329635 LDB: TIME 42899.2 LOAD: AVG 0.329635 MAX 0.354243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42899.2 LOAD: AVG 0.329635 MAX 0.354243 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42899.2 LOAD: AVG 0.329635 MAX 0.348766 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42899.2 LDB: =============== DONE WITH MIGRATION ================ 42899.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43119500 -289.447 -214.049 -231.322 -214.049 132.26 -204.906 -231.322 -204.906 -418.417 GPRESSURE: 43119500 -144.34 -119.595 -226.4 -242.882 87.4725 -170.105 -19.7551 -208.722 -459.704 PRESSAVG: 43119500 -12.1656 -12.8238 81.0451 -12.8238 16.8284 -21.1392 81.0451 -21.1392 -8.35575 GPRESSAVG: 43119500 -12.8356 -15.2354 80.0788 -14.7628 13.3792 -20.5127 80.0597 -22.5315 -7.22169 TIMING: 43119500 CPU: 42898.6, 0.00968981/step Wall: 42898.6, 0.00968981/step, 18.5196 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43119500 1907.8829 10441.2642 6810.1216 81.9399 -81571.8557 704.8138 0.0000 0.0000 24394.5090 -37231.3242 310.0086 -61625.8333 -37050.8802 310.3176 -191.8681 -172.1904 350841.5614 -1.2310 -2.2260 PRESSURE: 43120000 -162.622 14.9199 97.118 14.9199 292.218 -625.335 97.118 -625.335 219.783 GPRESSURE: 43120000 -60.9161 -2.59079 6.87465 -160.001 263.196 -603.154 173.384 -377.579 195.62 PRESSAVG: 43120000 -40.2424 -35.6126 48.3489 -35.6126 45.2154 -25.634 48.3489 -25.634 6.32773 GPRESSAVG: 43120000 -39.9046 -35.8551 46.257 -34.4368 45.576 -25.4704 48.3007 -25.8136 7.73675 TIMING: 43120000 CPU: 42903.4, 0.00963584/step Wall: 42903.4, 0.00963584/step, 18.4152 hours remaining, 3939.058594 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: 43120000 1917.6485 10437.9346 6857.0143 84.4307 -81690.1355 774.5211 0.0000 0.0000 24261.0374 -37357.5488 308.3124 -61618.5863 -37192.3377 309.9241 116.4598 132.6334 350441.9899 3.7669 4.4694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43120000 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: 43120500 -316.874 466.544 4.90116 466.544 -599.046 -212.198 4.90116 -212.198 -545.532 GPRESSURE: 43120500 -352.899 210.416 -3.28717 407.941 -459.915 -147.528 93.385 -117.578 -584.474 PRESSAVG: 43120500 -19.1285 32.0976 30.5002 32.0976 15.9051 -10.0341 30.5002 -10.0341 48.0981 GPRESSAVG: 43120500 -17.7774 31.5791 32.4293 31.8941 15.1666 -8.74317 29.8526 -10.7764 46.1869 TIMING: 43120500 CPU: 42908.2, 0.00958228/step Wall: 42908.2, 0.00958228/step, 18.3115 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43120500 1895.7158 10333.2016 6813.3465 85.7858 -81654.4582 626.2160 0.0000 0.0000 24286.5856 -37613.6071 308.6371 -61900.1927 -37437.9143 308.2664 -487.1503 -465.7626 351010.7241 14.9582 14.5254 LDB: ============= START OF LOAD BALANCING ============== 42914.2 LDB: ============== END OF LOAD BALANCING =============== 42914.2 LDB: =============== DONE WITH MIGRATION ================ 42914.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42914.6 LDB: Largest compute 2704 load 0.041327 is 12.4% of average load 0.332893 LDB: Average compute 0.012495 is 3.8% of average load 0.332893 LDB: TIME 42914.6 LOAD: AVG 0.332893 MAX 0.358643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42914.6 LOAD: AVG 0.332893 MAX 0.358643 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42914.6 LOAD: AVG 0.332893 MAX 0.352014 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42914.6 LDB: =============== DONE WITH MIGRATION ================ 42914.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43121000 -50.4276 118.398 95.3549 118.398 316.615 -280.055 95.3549 -280.055 329.044 GPRESSURE: 43121000 70.5525 90.754 93.42 -19.776 276.451 -293.01 9.29814 -181.548 317.369 PRESSAVG: 43121000 7.80575 6.52123 40.2861 6.52123 39.1098 57.8414 40.2861 57.8414 -15.9946 GPRESSAVG: 43121000 6.54177 7.00008 40.8226 4.81066 38.6974 56.4447 39.968 59.818 -15.8942 TIMING: 43121000 CPU: 42913, 0.00958743/step Wall: 42913, 0.00958743/step, 18.32 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43121000 1915.3593 10324.2193 6869.2708 100.9887 -81622.6315 715.1090 0.0000 0.0000 24430.8450 -37266.8394 310.4704 -61697.6844 -37086.5511 308.2884 198.4102 221.4575 348802.5801 10.3070 9.7817 PRESSURE: 43121500 -813.636 -5.77177 -22.3525 -5.77177 -29.021 178.097 -22.3525 178.097 -494.929 GPRESSURE: 43121500 -780.738 -14.8492 3.34352 -100.303 -60.034 241.239 -143.231 174.752 -465.143 PRESSAVG: 43121500 -33.1254 62.1727 -3.71913 62.1727 12.3616 -17.2485 -3.71913 -17.2485 6.98368 GPRESSAVG: 43121500 -32.0157 63.3916 -4.31743 63.0017 11.9397 -16.7119 -5.54984 -18.3559 5.67593 TIMING: 43121500 CPU: 42917.8, 0.00960556/step Wall: 42917.8, 0.00960556/step, 18.3533 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43121500 1962.6688 10510.0866 6848.4308 98.1580 -81414.6400 679.6712 0.0000 0.0000 24292.8414 -37022.7830 308.7166 -61315.6245 -36857.6700 309.7638 -445.8618 -435.3049 350437.2507 -4.5934 -4.8000 PRESSURE: 43122000 -115.196 34.0644 243.378 34.0644 -195.708 -50.9208 243.378 -50.9208 282.917 GPRESSURE: 43122000 -101.294 41.4154 287.093 -142.814 -142.958 -110.801 -18.9119 -57.8105 312.52 PRESSAVG: 43122000 15.4716 -19.4102 -15.151 -19.4102 -12.0683 -21.8575 -15.151 -21.8575 -13.0611 GPRESSAVG: 43122000 15.276 -17.9323 -16.7189 -18.6322 -12.2323 -21.4375 -15.3104 -22.4751 -13.6861 TIMING: 43122000 CPU: 42922.6, 0.00960112/step Wall: 42922.6, 0.00960112/step, 18.3435 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43122000 1839.4089 10499.6546 6809.3305 94.7007 -81535.0357 647.0336 0.0000 0.0000 24284.7500 -37360.1575 308.6138 -61644.9075 -37183.1223 310.7087 -9.3288 22.7559 349259.3517 -3.2193 -3.5475 PRESSURE: 43122500 784.393 -63.1559 109.11 -63.1559 191.62 82.0641 109.11 82.0641 481.678 GPRESSURE: 43122500 837.09 6.52992 156.751 65.2184 221.444 -49.9357 -59.9922 -23.4699 388.504 PRESSAVG: 43122500 -18.6519 -44.4834 -31.7124 -44.4834 -29.6727 -21.506 -31.7124 -21.506 11.6096 GPRESSAVG: 43122500 -17.2197 -45.1583 -31.9648 -43.9949 -28.9338 -22.0045 -30.3149 -21.0569 12.5257 TIMING: 43122500 CPU: 42927.4, 0.00960206/step Wall: 42927.4, 0.00960206/step, 18.3439 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43122500 1904.9938 10525.6236 6786.9805 89.0237 -81938.1263 853.1019 0.0000 0.0000 24300.5233 -37477.8796 308.8142 -61778.4028 -37299.9777 309.1568 485.8968 482.3461 349254.5294 -12.2384 -11.2092 LDB: ============= START OF LOAD BALANCING ============== 42929.6 LDB: ============== END OF LOAD BALANCING =============== 42929.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42929.6 LDB: ============= START OF LOAD BALANCING ============== 42929.9 LDB: Largest compute 107 load 0.042180 is 12.8% of average load 0.329381 LDB: Average compute 0.012447 is 3.8% of average load 0.329381 LDB: TIME 42929.9 LOAD: AVG 0.329381 MAX 0.355103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42929.9 LOAD: AVG 0.329381 MAX 0.355103 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42929.9 LOAD: AVG 0.329381 MAX 0.347316 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42929.9 LDB: =============== DONE WITH MIGRATION ================ 42929.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43123000 -771.736 -147.271 -315.447 -147.271 -594.432 -84.1329 -315.447 -84.1329 -125.874 GPRESSURE: 43123000 -707.777 -242.017 -208.843 60.1511 -516.21 -293.058 -259.26 120.3 -205.089 PRESSAVG: 43123000 28.399 -41.9662 -83.9383 -41.9662 20.4927 -12.7066 -83.9383 -12.7066 2.137 GPRESSAVG: 43123000 27.6024 -43.5209 -85.7228 -44.4779 19.9646 -11.811 -85.2162 -13.2454 2.93994 TIMING: 43123000 CPU: 42932.2, 0.00964077/step Wall: 42932.2, 0.00964077/step, 18.4165 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43123000 1950.8765 10349.3715 6832.3613 78.6385 -81482.0141 566.4105 0.0000 0.0000 24389.3242 -37315.0316 309.9427 -61704.3557 -37142.2513 309.5945 -497.3471 -476.3585 349096.8113 17.0095 16.8356 PRESSURE: 43123500 158.301 83.4279 -2.94792 83.4279 -41.8375 -506.457 -2.94792 -506.457 27.7757 GPRESSURE: 43123500 94.0592 203.916 -22.7902 54.2 24.7482 -500.591 -109.898 -358.265 114.225 PRESSAVG: 43123500 -37.1715 -7.19791 -33.072 -7.19791 24.898 -72.6549 -33.072 -72.6549 -18.0147 GPRESSAVG: 43123500 -34.6015 -6.91468 -32.2872 -6.58094 24.8002 -72.2566 -33.8867 -71.0297 -16.1018 TIMING: 43123500 CPU: 42937, 0.00961621/step Wall: 42937, 0.00961621/step, 18.3683 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43123500 1910.9458 10280.0201 6833.8125 88.2939 -81571.1647 610.7598 0.0000 0.0000 24486.0024 -37361.3301 311.1713 -61847.3325 -37188.8218 309.4167 48.0796 77.6774 349961.9033 -10.0961 -8.6344 PRESSURE: 43124000 -487.595 -66.7206 28.163 -66.7206 49.5583 106.439 28.163 106.439 -42.3237 GPRESSURE: 43124000 -246.49 -137.635 84.7678 43.5885 -56.7721 83.4743 -42.0337 186.275 -70.5785 PRESSAVG: 43124000 9.48721 -5.12618 -80.262 -5.12618 15.9329 -60.2854 -80.262 -60.2854 0.0217295 GPRESSAVG: 43124000 7.889 -5.27523 -79.773 -7.675 15.3709 -60.7447 -80.6869 -58.4484 1.26768 TIMING: 43124000 CPU: 42941.8, 0.00960763/step Wall: 42941.8, 0.00960763/step, 18.3506 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43124000 1911.6811 10395.7861 6811.0907 99.9073 -81474.0312 580.1980 0.0000 0.0000 24275.5705 -37399.7974 308.4971 -61675.3679 -37218.8661 309.6942 -160.1200 -124.6134 351151.7959 8.4806 8.1759 LDB: ============= START OF LOAD BALANCING ============== 42944.9 LDB: ============== END OF LOAD BALANCING =============== 42944.9 LDB: =============== DONE WITH MIGRATION ================ 42944.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42945.3 LDB: Largest compute 2465 load 0.041006 is 12.3% of average load 0.332169 LDB: Average compute 0.012516 is 3.8% of average load 0.332169 LDB: TIME 42945.3 LOAD: AVG 0.332169 MAX 0.357176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42945.3 LOAD: AVG 0.332169 MAX 0.357176 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42945.3 LOAD: AVG 0.332169 MAX 0.351162 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42945.3 LDB: =============== DONE WITH MIGRATION ================ 42945.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43124500 345.379 299.396 123.599 299.396 228.515 -75.1521 123.599 -75.1521 140.596 GPRESSURE: 43124500 432.21 235.101 126.139 273.898 179.827 -184.258 137.36 -89.9029 121.389 PRESSAVG: 43124500 52.5851 13.6166 8.34143 13.6166 -18.2983 7.35206 8.34143 7.35206 5.25545 GPRESSAVG: 43124500 53.5272 15.5204 8.12416 14.593 -18.9318 5.63693 6.6185 7.92137 5.3045 TIMING: 43124500 CPU: 42946.6, 0.00962131/step Wall: 42946.6, 0.00962131/step, 18.3754 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43124500 1895.7820 10316.8953 6861.8066 94.6180 -81747.8444 650.3247 0.0000 0.0000 24335.3041 -37593.1136 309.2562 -61928.4178 -37395.4380 308.5034 238.1636 244.4753 349503.5192 13.1807 13.3000 PRESSURE: 43125000 -33.5232 -12.4904 -235.769 -12.4904 -781.945 -329.031 -235.769 -329.031 -546.262 GPRESSURE: 43125000 7.31179 -77.698 -304.277 -126.43 -702.71 -227.173 -61.0906 -244.814 -551.35 PRESSAVG: 43125000 -13.5887 39.5042 11.1119 39.5042 49.3187 -44.3863 11.1119 -44.3863 24.9646 GPRESSAVG: 43125000 -14.1323 38.526 10.6265 39.4742 48.2301 -43.2052 11.6716 -43.8901 25.6506 TIMING: 43125000 CPU: 42951.4, 0.00951127/step Wall: 42951.4, 0.00951127/step, 18.1639 hours remaining, 3939.058594 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: 43125000 1927.4006 10406.9681 6857.5612 78.4287 -81397.0757 521.1001 0.0000 0.0000 24121.8323 -37483.7847 306.5434 -61605.6171 -37302.3596 307.8530 -453.9098 -415.5829 351355.1014 20.2315 19.9161 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 135.58 -30.7656 -35.7038 -30.7656 116.961 70.8506 -35.7038 70.8506 458.269 GPRESSURE: 43125500 317.065 -10.0619 -62.1417 87.9012 165.528 -73.073 -115.251 34.6044 350.473 PRESSAVG: 43125500 17.0287 10.8756 37.7466 10.8756 -35.1499 -4.10966 37.7466 -4.10966 29.9988 GPRESSAVG: 43125500 15.4624 11.3363 38.6945 12.1557 -34.5505 -5.09444 39.5954 -2.15449 31.7143 TIMING: 43125500 CPU: 42956.2, 0.00967168/step Wall: 42956.2, 0.00967168/step, 18.4689 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43125500 1875.0633 10378.2475 6784.6624 90.2588 -81584.6147 838.5504 0.0000 0.0000 24236.8520 -37380.9803 308.0051 -61617.8323 -37216.8478 307.8777 236.9368 277.6885 350454.7169 3.9592 4.2087 LDB: ============= START OF LOAD BALANCING ============== 42960.3 LDB: ============== END OF LOAD BALANCING =============== 42960.3 LDB: =============== DONE WITH MIGRATION ================ 42960.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42960.7 LDB: Largest compute 2465 load 0.042211 is 12.7% of average load 0.331070 LDB: Average compute 0.012462 is 3.8% of average load 0.331070 LDB: TIME 42960.7 LOAD: AVG 0.33107 MAX 0.36002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42960.7 LOAD: AVG 0.33107 MAX 0.36002 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42960.7 LOAD: AVG 0.33107 MAX 0.350406 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42960.7 LDB: =============== DONE WITH MIGRATION ================ 42960.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43126000 357.179 -88.3627 -48.7859 -88.3627 217.438 -113.406 -48.7859 -113.406 693.505 GPRESSURE: 43126000 401.959 -159.374 -108.791 -155.448 286.987 -48.9019 -37.176 -30.5411 736.207 PRESSAVG: 43126000 57.5378 11.5984 -56.0796 11.5984 -48.1394 -13.5786 -56.0796 -13.5786 22.4194 GPRESSAVG: 43126000 56.696 8.63813 -56.6578 11.9997 -48.4437 -12.1283 -56.3173 -13.5356 23.5591 TIMING: 43126000 CPU: 42961, 0.00963253/step Wall: 42961, 0.00963253/step, 18.3928 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43126000 1854.3384 10296.5111 6765.0766 77.7890 -81434.8836 696.8693 0.0000 0.0000 24350.1262 -37394.1730 309.4446 -61744.2991 -37217.7763 309.5777 422.7075 475.0514 350630.9502 10.6060 10.6038 PRESSURE: 43126500 288.466 -197.119 99.2383 -197.119 -172.147 -257.697 99.2383 -257.697 704.846 GPRESSURE: 43126500 220.09 -232.276 -103.066 -1.46907 -53.4659 -382.137 155.6 -145.984 706.847 PRESSAVG: 43126500 -14.2185 8.15771 8.20836 8.15771 -23.8024 -40.5255 8.20836 -40.5255 37.5205 GPRESSAVG: 43126500 -13.6893 8.60515 9.25508 9.37718 -24.8621 -39.173 6.50068 -42.3691 38.0116 TIMING: 43126500 CPU: 42965.8, 0.00958926/step Wall: 42965.8, 0.00958926/step, 18.3088 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43126500 1895.4064 10561.5831 6843.7645 87.3303 -81449.4113 612.7650 0.0000 0.0000 24303.6241 -37144.9378 308.8536 -61448.5619 -36972.6756 309.7873 273.7215 291.1570 350838.5280 -0.1668 -0.1799 PRESSURE: 43127000 -89.6422 72.1995 133.687 72.1995 72.4042 -224.231 133.687 -224.231 30.5772 GPRESSURE: 43127000 5.62273 -60.693 78.4725 127.893 3.58761 -194.345 81.3835 -336.646 86.9795 PRESSAVG: 43127000 2.40632 22.6769 1.59458 22.6769 -22.7814 -32.0651 1.59458 -32.0651 5.99779 GPRESSAVG: 43127000 1.97927 21.5809 2.57858 20.7911 -23.9055 -31.8133 3.42446 -33.9712 6.86792 TIMING: 43127000 CPU: 42970.6, 0.00961114/step Wall: 42970.6, 0.00961114/step, 18.3493 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43127000 1900.4881 10480.2133 6811.4844 82.3410 -81266.8128 503.7086 0.0000 0.0000 24272.6925 -37215.8849 308.4605 -61488.5774 -37047.8290 309.7887 4.4464 32.0633 350362.0029 -4.7924 -5.0194 LDB: ============= START OF LOAD BALANCING ============== 42975.7 LDB: ============== END OF LOAD BALANCING =============== 42975.7 LDB: =============== DONE WITH MIGRATION ================ 42975.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42976.1 LDB: Largest compute 2465 load 0.043261 is 13.1% of average load 0.330555 LDB: Average compute 0.012497 is 3.8% of average load 0.330555 LDB: TIME 42976.1 LOAD: AVG 0.330555 MAX 0.355475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42976.1 LOAD: AVG 0.330555 MAX 0.355475 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42976.1 LOAD: AVG 0.330555 MAX 0.349637 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42976.1 LDB: =============== DONE WITH MIGRATION ================ 42976.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43127500 -137.808 -212.174 41.1512 -212.174 -333.205 -218.406 41.1512 -218.406 498.425 GPRESSURE: 43127500 17.743 -268.121 169.29 -212.233 -368.748 -231.057 127.165 -167.917 419.518 PRESSAVG: 43127500 -26.0138 34.8718 -2.47245 34.8718 -14.1655 2.68168 -2.47245 2.68168 -26.3284 GPRESSAVG: 43127500 -26.4529 34.3742 -1.49656 35.5102 -14.4709 3.57165 -1.48239 2.2499 -27.4023 TIMING: 43127500 CPU: 42975.4, 0.00962626/step Wall: 42975.4, 0.00962626/step, 18.3768 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43127500 1912.9932 10373.6472 6843.2909 91.3394 -81355.1651 515.5613 0.0000 0.0000 24455.9499 -37162.3831 310.7894 -61618.3331 -36985.8678 309.6208 9.1374 22.8376 349541.3867 -22.1692 -22.7754 PRESSURE: 43128000 327.671 171.073 -160.503 171.073 -200.678 -273.907 -160.503 -273.907 101.553 GPRESSURE: 43128000 242.72 -9.87385 -207.154 292.84 -254.729 -373.318 -167.236 -130.96 276.044 PRESSAVG: 43128000 3.57523 -18.1444 23.7031 -18.1444 -17.8776 -90.688 23.7031 -90.688 6.28664 GPRESSAVG: 43128000 3.21677 -17.4564 22.7534 -17.747 -18.5577 -92.5824 24.83 -91.2761 6.11966 TIMING: 43128000 CPU: 42980.2, 0.00960915/step Wall: 42980.2, 0.00960915/step, 18.3428 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43128000 1945.7294 10480.5010 6862.2627 87.9361 -81302.5720 608.4377 0.0000 0.0000 24481.9543 -36835.7508 311.1199 -61317.7050 -36654.9563 310.6057 76.1822 88.0116 350185.4280 -2.6719 -3.0738 PRESSURE: 43128500 96.9703 35.3318 -553.864 35.3318 280.681 -100.161 -553.864 -100.161 191.469 GPRESSURE: 43128500 154.108 -32.0073 -438.164 108.429 221.1 -35.488 -304.759 -181.579 300.238 PRESSAVG: 43128500 3.84822 -9.17333 30.0035 -9.17333 58.0931 -57.7068 30.0035 -57.7068 17.0285 GPRESSAVG: 43128500 3.45784 -11.8092 30.9275 -9.78578 59.0724 -57.6496 29.7059 -56.6077 15.8202 TIMING: 43128500 CPU: 42985.1, 0.00965312/step Wall: 42985.1, 0.00965312/step, 18.4254 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43128500 1939.3520 10536.5923 6881.5299 80.7908 -81464.0259 565.6409 0.0000 0.0000 24430.7986 -37029.3215 310.4698 -61460.1201 -36860.8846 311.4588 189.7070 225.1486 349796.4584 26.3233 26.1168 LDB: ============= START OF LOAD BALANCING ============== 42991.1 LDB: ============== END OF LOAD BALANCING =============== 42991.1 LDB: =============== DONE WITH MIGRATION ================ 42991.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42991.5 LDB: Largest compute 2465 load 0.042098 is 12.7% of average load 0.330432 LDB: Average compute 0.012468 is 3.8% of average load 0.330432 LDB: TIME 42991.5 LOAD: AVG 0.330432 MAX 0.35428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 42991.5 LOAD: AVG 0.330432 MAX 0.35428 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 42991.5 LOAD: AVG 0.330432 MAX 0.350037 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 42991.5 LDB: =============== DONE WITH MIGRATION ================ 42991.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43129000 -284.422 -82.566 15.567 -82.566 370.243 392.039 15.567 392.039 -187.785 GPRESSURE: 43129000 -90.1717 -163.792 35.9514 -142.681 202.428 294.535 114.258 349.544 -108.765 PRESSAVG: 43129000 -30.5352 -60.5635 -14.1034 -60.5635 26.2589 -11.2687 -14.1034 -11.2687 -11.7162 GPRESSAVG: 43129000 -31.4307 -57.112 -13.6271 -61.4809 26.6101 -10.0037 -14.6389 -10.2719 -13.6112 TIMING: 43129000 CPU: 42989.9, 0.00970256/step Wall: 42989.9, 0.00970256/step, 18.5184 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43129000 1907.2581 10475.1735 6866.9880 86.4937 -81476.4654 548.0108 0.0000 0.0000 24270.5999 -37321.9413 308.4339 -61592.5412 -37141.6082 310.3406 -33.9884 1.1638 349917.8819 -5.3308 -6.1439 PRESSURE: 43129500 418.904 -14.6448 -18.6771 -14.6448 277.083 319.457 -18.6771 319.457 -37.8319 GPRESSURE: 43129500 327.783 -9.74181 60.2683 5.00057 304.911 217.418 -54.5029 357.833 58.8659 PRESSAVG: 43129500 63.8727 -2.21525 -17.5198 -2.21525 -12.3336 8.3768 -17.5198 8.3768 23.7945 GPRESSAVG: 43129500 61.3363 -1.23012 -16.5922 -2.88772 -11.8639 7.94041 -16.599 4.58229 22.7709 TIMING: 43129500 CPU: 42994.7, 0.0096637/step Wall: 42994.7, 0.0096637/step, 18.4429 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43129500 1915.2005 10391.3101 6820.7658 105.0546 -81516.2155 569.9251 0.0000 0.0000 24310.4318 -37403.5276 308.9401 -61713.9594 -37217.5464 308.7533 219.3851 230.5200 350019.4549 25.1112 24.0811 PRESSURE: 43130000 335.588 250.848 -92.1857 250.848 182.891 309.695 -92.1857 309.695 -181.373 GPRESSURE: 43130000 308.556 129.941 -228.989 356.738 133.623 307.204 78.5947 299.322 -74.9992 PRESSAVG: 43130000 7.63925 -23.0951 -22.3383 -23.0951 -13.6149 -4.52339 -22.3383 -4.52339 29.475 GPRESSAVG: 43130000 8.25716 -25.6772 -22.6078 -21.6035 -13.3833 -5.28496 -22.1369 -2.3292 29.6873 TIMING: 43130000 CPU: 42999.5, 0.00959521/step Wall: 42999.5, 0.00959521/step, 18.3109 hours remaining, 3939.058594 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: 43130000 1958.9221 10486.1789 6861.5696 87.0804 -81217.2404 526.0083 0.0000 0.0000 24259.0398 -37038.4413 308.2870 -61297.4811 -36872.2482 309.8737 112.3687 122.3930 349235.3933 7.8331 8.1871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43130000 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: 43130500 -728.996 -0.946764 14.7737 -0.946764 49.3445 -277.703 14.7737 -277.703 -437.189 GPRESSURE: 43130500 -679.565 138.795 -56.0431 157.759 -14.9767 -308.282 -3.94437 -326.131 -388.426 PRESSAVG: 43130500 29.9441 14.2567 46.6869 14.2567 -81.3188 18.3883 46.6869 18.3883 9.54105 GPRESSAVG: 43130500 29.1184 14.8621 48.3721 11.6693 -82.2716 17.948 47.7472 18.2531 9.44096 TIMING: 43130500 CPU: 43004.3, 0.00960319/step Wall: 43004.3, 0.00960319/step, 18.3248 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43130500 1959.4022 10562.7946 6802.7627 83.1516 -81341.1032 466.1422 0.0000 0.0000 24465.4252 -37001.4247 310.9098 -61466.8499 -36819.3537 310.7986 -372.2801 -360.9894 351563.5866 -13.9445 -14.5707 LDB: ============= START OF LOAD BALANCING ============== 43006.5 LDB: ============== END OF LOAD BALANCING =============== 43006.5 LDB: =============== DONE WITH MIGRATION ================ 43006.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43006.9 LDB: Largest compute 111 load 0.039183 is 11.9% of average load 0.329869 LDB: Average compute 0.012473 is 3.8% of average load 0.329869 LDB: TIME 43006.9 LOAD: AVG 0.329869 MAX 0.351339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43006.9 LOAD: AVG 0.329869 MAX 0.351339 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43006.9 LOAD: AVG 0.329869 MAX 0.348346 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43006.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43006.9 PRESSURE: 43131000 441.557 -133.636 -52.1273 -133.636 590.536 -40.3178 -52.1273 -40.3178 258.732 GPRESSURE: 43131000 494.245 -157.709 -86.6963 157.801 642.037 -132.96 -19.611 23.6286 200.049 PRESSAVG: 43131000 72.6326 7.0853 -51.8212 7.0853 24.5987 -21.4262 -51.8212 -21.4262 -4.53115 GPRESSAVG: 43131000 72.6381 6.02669 -49.6951 7.75176 25.1532 -22.2159 -51.861 -20.0654 -6.68188 TIMING: 43131000 CPU: 43009.1, 0.00961764/step Wall: 43009.1, 0.00961764/step, 18.351 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43131000 1876.0451 10384.8349 6850.1136 98.4580 -82096.5486 974.7282 0.0000 0.0000 24393.5930 -37518.7758 309.9970 -61912.3688 -37341.7717 309.9755 430.2753 445.4434 348141.3158 30.9001 30.3698 PRESSURE: 43131500 22.3697 -375.927 -94.0115 -375.927 -39.2914 181.972 -94.0115 181.972 -65.1257 GPRESSURE: 43131500 57.3849 -448.803 -243.177 -254.31 8.44795 223.402 -36.0447 100.742 -95.5931 PRESSAVG: 43131500 109.347 4.12109 -19.0119 4.12109 -68.08 45.8662 -19.0119 45.8662 22.153 GPRESSAVG: 43131500 107.341 4.22667 -17.5825 3.18037 -66.887 45.9668 -18.5611 46.4199 23.0396 TIMING: 43131500 CPU: 43013.9, 0.00959032/step Wall: 43013.9, 0.00959032/step, 18.2975 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43131500 1940.6610 10512.0341 6868.0523 84.9139 -81615.7972 743.0518 0.0000 0.0000 24118.9941 -37348.0900 306.5073 -61467.0841 -37170.8135 308.8151 -27.3491 -9.9201 350489.1544 21.1401 21.1647 PRESSURE: 43132000 385.424 -279.792 384.293 -279.792 122.257 288.641 384.293 288.641 -44.1825 GPRESSURE: 43132000 313.333 -178.202 353.698 -91.0408 214.255 299.689 179.03 239.472 -53.6358 PRESSAVG: 43132000 16.0319 52.8013 4.56411 52.8013 24.5496 15.7902 4.56411 15.7902 24.1114 GPRESSAVG: 43132000 16.452 53.0936 5.35388 53.7384 26.0705 15.8838 3.3087 15.7853 22.8223 TIMING: 43132000 CPU: 43018.8, 0.00964714/step Wall: 43018.8, 0.00964714/step, 18.4046 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43132000 1896.4633 10417.6352 6860.9057 96.9491 -81620.4173 620.2097 0.0000 0.0000 24216.6049 -37511.6493 307.7478 -61728.2542 -37344.7769 308.7465 154.4996 157.9841 349023.9268 21.5643 21.7816 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 ============== 43022.3 LDB: Largest compute 2557 load 0.040999 is 12.4% of average load 0.329604 LDB: Average compute 0.012471 is 3.8% of average load 0.329604 LDB: TIME 43022.3 LOAD: AVG 0.329604 MAX 0.352371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43022.3 LOAD: AVG 0.329604 MAX 0.352371 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43022.3 LOAD: AVG 0.329604 MAX 0.348663 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43022.3 LDB: =============== DONE WITH MIGRATION ================ 43022.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43132500 393.602 -141.695 -133.794 -141.695 129.505 35.7993 -133.794 35.7993 48.9893 GPRESSURE: 43132500 353.538 8.74025 -112.638 145.899 173.781 -74.5149 -279.684 52.7728 91.8109 PRESSAVG: 43132500 -25.341 9.1956 78.5474 9.1956 -5.23835 20.524 78.5474 20.524 -7.4144 GPRESSAVG: 43132500 -25.951 8.5381 77.9472 9.70068 -5.13719 18.9198 78.7838 21.6526 -6.16838 TIMING: 43132500 CPU: 43023.6, 0.00959982/step Wall: 43023.6, 0.00959982/step, 18.313 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43132500 1889.4548 10506.5025 6837.3241 80.6523 -81604.1706 619.4934 0.0000 0.0000 24247.2314 -37423.5120 308.1370 -61670.7435 -37242.6142 309.3535 190.6988 206.3769 348966.7894 -12.6646 -12.4189 PRESSURE: 43133000 -32.8601 25.7786 -20.9704 25.7786 20.0153 40.8715 -20.9704 40.8715 -211.483 GPRESSURE: 43133000 196.645 -35.022 -51.5714 -164.107 -25.476 18.5872 -77.0518 -47.7282 -243.616 PRESSAVG: 43133000 -53.7345 -0.56088 -63.6354 -0.56088 32.9922 -39.0609 -63.6354 -39.0609 -26.2136 GPRESSAVG: 43133000 -53.897 -0.344772 -63.5432 -0.921222 31.0735 -40.0614 -62.8422 -38.2395 -24.784 TIMING: 43133000 CPU: 43028.4, 0.00959829/step Wall: 43028.4, 0.00959829/step, 18.3087 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43133000 1910.2862 10397.5637 6855.8870 108.6087 -81815.1920 845.0264 0.0000 0.0000 24216.6718 -37481.1482 307.7486 -61697.8200 -37309.1107 308.2471 -74.7760 -24.1491 351276.6753 -15.6520 -15.8692 PRESSURE: 43133500 -185.869 -10.9119 120.515 -10.9119 -266.591 261.197 120.515 261.197 74.5589 GPRESSURE: 43133500 -96.8501 -63.6352 67.0941 128.775 -317.011 255.064 90.7523 238.56 69.9404 PRESSAVG: 43133500 -43.2423 -13.3048 40.499 -13.3048 42.9805 -3.94292 40.499 -3.94292 -8.06056 GPRESSAVG: 43133500 -42.3917 -14.1484 41.2121 -10.5638 43.0814 -5.13307 38.3469 -3.96212 -8.28288 TIMING: 43133500 CPU: 43033.2, 0.00962024/step Wall: 43033.2, 0.00962024/step, 18.3493 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43133500 1945.8048 10418.8993 6837.3590 78.0194 -81402.9752 548.5398 0.0000 0.0000 24547.1152 -37027.2377 311.9479 -61574.3529 -36843.7029 310.1103 -125.9670 -114.6402 349168.7261 -2.7741 -2.5311 LDB: ============= START OF LOAD BALANCING ============== 43037.3 LDB: ============== END OF LOAD BALANCING =============== 43037.3 LDB: =============== DONE WITH MIGRATION ================ 43037.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43037.7 LDB: Largest compute 2559 load 0.039722 is 12.0% of average load 0.331436 LDB: Average compute 0.012488 is 3.8% of average load 0.331436 LDB: TIME 43037.7 LOAD: AVG 0.331436 MAX 0.360901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43037.7 LOAD: AVG 0.331436 MAX 0.360901 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43037.7 LOAD: AVG 0.331436 MAX 0.350838 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43037.7 LDB: =============== DONE WITH MIGRATION ================ 43037.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43134000 -132.912 185.921 15.7354 185.921 -269.267 -190.362 15.7354 -190.362 -27.1748 GPRESSURE: 43134000 -178.457 224.689 106.161 244.465 -137.454 -123.008 -94.7242 -104.907 -27.8191 PRESSAVG: 43134000 -50.8286 54.2555 -4.43482 54.2555 64.7481 11.8115 -4.43482 11.8115 25.0876 GPRESSAVG: 43134000 -50.212 55.1225 -4.96768 55.1689 64.8391 10.9268 -2.80611 10.3428 23.7056 TIMING: 43134000 CPU: 43038, 0.00960161/step Wall: 43038, 0.00960161/step, 18.3124 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43134000 1905.8395 10548.5208 6789.7654 76.1308 -81392.4290 660.4370 0.0000 0.0000 24553.8756 -36857.8600 312.0338 -61411.7356 -36679.8780 310.3806 -143.1181 -114.5767 350427.7963 13.0024 12.7776 PRESSURE: 43134500 -191.6 171.705 83.1813 171.705 113.919 -79.2357 83.1813 -79.2357 -290.751 GPRESSURE: 43134500 -323.178 42.4752 -33.4934 166.833 216.761 -134.526 -46.7765 -84.8411 -151.399 PRESSAVG: 43134500 -56.1294 -16.0468 -23.4806 -16.0468 46.3712 -20.4099 -23.4806 -20.4099 1.50853 GPRESSAVG: 43134500 -57.397 -17.0967 -23.1394 -13.3612 46.3792 -21.1314 -23.5735 -19.59 0.512026 TIMING: 43134500 CPU: 43042.8, 0.00960894/step Wall: 43042.8, 0.00960894/step, 18.3251 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43134500 1863.6557 10351.4579 6814.1962 96.5254 -81664.4981 608.2644 0.0000 0.0000 24611.3936 -37319.0049 312.7648 -61930.3985 -37129.8869 311.0258 -122.8106 -85.9386 348834.6974 -2.7499 -3.5019 PRESSURE: 43135000 437.564 -30.2726 240.469 -30.2726 -612.331 289.995 240.469 289.995 -562.601 GPRESSURE: 43135000 198.85 54.1513 236.27 -126.249 -447.592 306.928 229.505 461.338 -439.431 PRESSAVG: 43135000 -20.1441 32.1112 6.80091 32.1112 10.8323 -7.04178 6.80091 -7.04178 -23.2643 GPRESSAVG: 43135000 -18.614 32.4771 6.71302 29.9071 12.0431 -8.42697 6.25063 -6.43064 -23.2785 TIMING: 43135000 CPU: 43047.6, 0.00967331/step Wall: 43047.6, 0.00967331/step, 18.4465 hours remaining, 3939.058594 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: 43135000 1926.2915 10436.6674 6795.3721 84.7157 -81587.3701 549.1445 0.0000 0.0000 24394.0545 -37401.1244 310.0028 -61795.1789 -37224.0243 309.7679 -245.7892 -229.3908 349401.7048 -10.8587 -9.9498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43135000 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 LDB: ============= START OF LOAD BALANCING ============== 43052.7 LDB: ============== END OF LOAD BALANCING =============== 43052.7 LDB: =============== DONE WITH MIGRATION ================ 43052.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43053.1 LDB: Largest compute 2661 load 0.041254 is 12.5% of average load 0.330804 LDB: Average compute 0.012475 is 3.8% of average load 0.330804 LDB: TIME 43053.1 LOAD: AVG 0.330804 MAX 0.361164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43053.1 LOAD: AVG 0.330804 MAX 0.361164 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43053.1 LOAD: AVG 0.330804 MAX 0.349801 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43053.1 LDB: =============== DONE WITH MIGRATION ================ 43053.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43135500 -224.543 -243.564 248.94 -243.564 63.6027 143.497 248.94 143.497 22.0398 GPRESSURE: 43135500 -206.922 -16.3137 139.89 -282.623 44.5476 69.0624 123.678 181.323 88.8304 PRESSAVG: 43135500 -33.5572 -17.0961 39.3721 -17.0961 76.0399 -31.2614 39.3721 -31.2614 -0.716711 GPRESSAVG: 43135500 -35.3568 -16.7392 38.2101 -16.2374 73.5382 -31.3062 38.8294 -29.0404 0.843032 TIMING: 43135500 CPU: 43052.5, 0.00975309/step Wall: 43052.5, 0.00975309/step, 18.5972 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43135500 1874.9484 10380.4274 6796.2339 89.5393 -81622.5572 586.9378 0.0000 0.0000 24286.0713 -37608.3991 308.6306 -61894.4704 -37431.9553 308.5714 -46.3001 -24.5148 349575.7173 13.9220 13.0081 PRESSURE: 43136000 56.9358 -431.297 -415.785 -431.297 537.901 -247.881 -415.785 -247.881 -230.979 GPRESSURE: 43136000 50.1466 -475.448 -358.905 -600.33 614.059 -194.242 -245.381 -301.757 -196.198 PRESSAVG: 43136000 -40.8377 -31.4563 -4.31544 -31.4563 63.1427 -17.0535 -4.31544 -17.0535 3.94253 GPRESSAVG: 43136000 -41.6017 -33.7095 -4.59072 -30.1923 63.0954 -15.5423 -3.5522 -18.2337 4.03269 TIMING: 43136000 CPU: 43057.3, 0.00960554/step Wall: 43057.3, 0.00960554/step, 18.3146 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43136000 1845.5373 10382.4489 6782.6480 92.9357 -81447.6546 579.7439 0.0000 0.0000 24448.5261 -37315.8146 310.6951 -61764.3408 -37146.3797 308.6352 121.2860 156.0025 349166.7853 8.7492 8.5088 PRESSURE: 43136500 -327.131 254.914 308.81 254.914 131.527 21.4424 308.81 21.4424 188.018 GPRESSURE: 43136500 -207.098 212.248 189.915 245.691 149.227 -86.2407 20.251 -68.8198 130.137 PRESSAVG: 43136500 -34.0797 -31.0214 40.3127 -31.0214 -18.0052 -44.3319 40.3127 -44.3319 6.13038 GPRESSAVG: 43136500 -33.3178 -28.9749 39.9739 -31.5079 -15.9286 -45.7979 40.2747 -43.1621 6.2778 TIMING: 43136500 CPU: 43062.1, 0.00965281/step Wall: 43062.1, 0.00965281/step, 18.4034 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43136500 1908.6155 10488.4170 6785.2004 97.4364 -81618.0252 687.7384 0.0000 0.0000 24526.6575 -37123.9601 311.6880 -61650.6176 -36944.1170 310.1990 -2.5288 24.0888 349741.3516 -15.3182 -14.3229 LDB: ============= START OF LOAD BALANCING ============== 43068.1 LDB: ============== END OF LOAD BALANCING =============== 43068.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43068.1 LDB: ============= START OF LOAD BALANCING ============== 43068.5 LDB: Largest compute 77 load 0.042757 is 13.0% of average load 0.328936 LDB: Average compute 0.012423 is 3.8% of average load 0.328936 LDB: TIME 43068.5 LOAD: AVG 0.328936 MAX 0.352407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43068.5 LOAD: AVG 0.328936 MAX 0.352407 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43068.5 LOAD: AVG 0.328936 MAX 0.348343 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43068.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43068.5 PRESSURE: 43137000 364.724 -314.409 244.325 -314.409 -114.365 38.7428 244.325 38.7428 99.6006 GPRESSURE: 43137000 203.911 -331.679 162.128 -262.172 11.1108 4.70563 100.386 196.918 186.105 PRESSAVG: 43137000 43.9037 -35.5663 43.139 -35.5663 -4.04056 -16.6472 43.139 -16.6472 -7.33073 GPRESSAVG: 43137000 42.6838 -36.8503 43.9494 -35.7137 -3.57169 -17.4652 43.2473 -15.184 -5.809 TIMING: 43137000 CPU: 43066.9, 0.00962576/step Wall: 43066.9, 0.00962576/step, 18.3504 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43137000 1954.2671 10534.0284 6843.8389 93.5958 -81822.1597 775.4672 0.0000 0.0000 24627.4464 -36993.5157 312.9688 -61620.9621 -36808.6956 311.1894 116.6532 133.7090 350989.7907 10.8441 11.1010 PRESSURE: 43137500 81.8494 -132.365 -16.7977 -132.365 -299.769 -45.862 -16.7977 -45.862 53.552 GPRESSURE: 43137500 19.0573 -178.459 -120.593 -215.345 -75.2737 -100.65 -188.38 -53.2582 55.3127 PRESSAVG: 43137500 7.04735 -53.8838 36.0074 -53.8838 27.9474 -0.718453 36.0074 -0.718453 29.3046 GPRESSAVG: 43137500 9.10631 -52.8506 37.4226 -51.2442 28.8872 0.0467101 34.4455 -2.44227 28.6436 TIMING: 43137500 CPU: 43071.7, 0.00957445/step Wall: 43071.7, 0.00957445/step, 18.2513 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43137500 1867.2570 10431.1817 6809.2128 90.0361 -81256.9330 436.3059 0.0000 0.0000 24501.8360 -37121.1035 311.3725 -61622.9395 -36946.1423 311.0109 -54.7891 -0.3012 349190.8986 21.4331 22.2123 PRESSURE: 43138000 -517.78 -369.965 -79.273 -369.965 -419.165 -200.01 -79.273 -200.01 110.446 GPRESSURE: 43138000 -393.659 -338.913 -185.038 -336.409 -274.512 -140.002 -138.321 -324.406 1.19228 PRESSAVG: 43138000 4.47042 -40.5154 27.7301 -40.5154 7.55017 -7.93594 27.7301 -7.93594 12.2308 GPRESSAVG: 43138000 4.57027 -40.093 27.7735 -41.509 6.39316 -7.02833 27.4182 -8.65831 12.1769 TIMING: 43138000 CPU: 43076.5, 0.00955934/step Wall: 43076.5, 0.00955934/step, 18.2212 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43138000 1908.0500 10438.4389 6799.9456 90.7490 -81561.1148 693.9867 0.0000 0.0000 24496.0627 -37133.8818 311.2992 -61629.9445 -36955.2816 310.5660 -275.4997 -222.3264 349517.1585 8.0838 7.7134 PRESSURE: 43138500 -235.991 69.1301 143.636 69.1301 -357.86 -305.114 143.636 -305.114 -422.522 GPRESSURE: 43138500 -325.656 58.2379 77.9967 114.644 -265.133 -281.285 27.9597 -169.523 -394.365 PRESSAVG: 43138500 -44.5664 -18.396 -4.8231 -18.396 -22.0357 45.1954 -4.8231 45.1954 -12.6219 GPRESSAVG: 43138500 -44.1043 -19.2294 -5.71424 -18.4791 -21.5936 47.025 -0.78527 47.7605 -10.1227 TIMING: 43138500 CPU: 43081.3, 0.00966405/step Wall: 43081.3, 0.00966405/step, 18.4194 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43138500 1912.2952 10284.9333 6849.1505 88.8786 -81478.6584 588.9484 0.0000 0.0000 24596.2635 -37158.1889 312.5725 -61754.4524 -36978.9957 309.9685 -338.7910 -328.3845 349803.8152 -26.4080 -25.2736 LDB: ============= START OF LOAD BALANCING ============== 43083.5 LDB: ============== END OF LOAD BALANCING =============== 43083.5 LDB: =============== DONE WITH MIGRATION ================ 43083.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43083.9 LDB: Largest compute 98 load 0.039235 is 11.8% of average load 0.331857 LDB: Average compute 0.012498 is 3.8% of average load 0.331857 LDB: TIME 43083.9 LOAD: AVG 0.331857 MAX 0.356353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43083.9 LOAD: AVG 0.331857 MAX 0.356353 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43083.9 LOAD: AVG 0.331857 MAX 0.351158 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43083.9 LDB: =============== DONE WITH MIGRATION ================ 43083.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43139000 314.307 76.335 -58.6139 76.335 -125.382 157.73 -58.6139 157.73 -125.597 GPRESSURE: 43139000 271.892 83.2931 -154.702 152.588 -110.146 138.226 51.2557 273.76 -41.4364 PRESSAVG: 43139000 -12.2601 -20.4159 -24.9082 -20.4159 -11.3138 13.0339 -24.9082 13.0339 -4.56653 GPRESSAVG: 43139000 -10.1064 -18.4945 -23.3495 -19.9533 -11.6329 13.4161 -23.9143 14.0071 -7.37643 TIMING: 43139000 CPU: 43086.2, 0.0096821/step Wall: 43086.2, 0.0096821/step, 18.4525 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43139000 1908.4273 10462.8300 6836.2258 89.7966 -81620.9479 495.1278 0.0000 0.0000 24482.2868 -37346.2535 311.1241 -61828.5403 -37176.0534 310.4682 21.1094 40.1032 348036.2902 -9.3801 -9.7053 PRESSURE: 43139500 55.9101 -90.3673 98.5809 -90.3673 -87.7009 146.571 98.5809 146.571 -538.257 GPRESSURE: 43139500 91.2598 -162.743 77.4385 70.7242 -164.438 115.084 100.905 -48.8732 -432.723 PRESSAVG: 43139500 -3.72885 -35.7434 22.7502 -35.7434 -24.3046 -17.9065 22.7502 -17.9065 49.6421 GPRESSAVG: 43139500 -4.59813 -37.3641 21.8715 -36.797 -23.8777 -15.995 21.7732 -19.952 49.2673 TIMING: 43139500 CPU: 43091, 0.00969183/step Wall: 43091, 0.00969183/step, 18.4697 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43139500 1993.5899 10454.0700 6806.1538 92.3824 -81773.6514 739.1258 0.0000 0.0000 24491.8017 -37196.5278 311.2450 -61688.3295 -37020.7069 309.4535 -190.0159 -168.6335 349922.2605 7.2029 6.9305 PRESSURE: 43140000 -424.316 -310.75 10.9357 -310.75 -91.6444 -437.45 10.9357 -437.45 199.08 GPRESSURE: 43140000 -375.059 -404.417 40.2458 -150.955 -100.349 -253.561 163.856 -144.032 184.937 PRESSAVG: 43140000 -49.6036 -44.0917 -10.4768 -44.0917 36.6639 -75.5083 -10.4768 -75.5083 -20.1168 GPRESSAVG: 43140000 -51.2252 -44.2892 -11.6028 -45.4618 36.8643 -74.9752 -10.66 -73.3154 -19.6158 TIMING: 43140000 CPU: 43095.8, 0.00964304/step Wall: 43095.8, 0.00964304/step, 18.3754 hours remaining, 3939.058594 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: 43140000 1961.2393 10455.4975 6872.8235 96.1187 -81386.6612 459.6672 0.0000 0.0000 24621.8067 -36919.5082 312.8971 -61541.3150 -36739.8112 310.9795 -105.6267 -96.8238 349938.4658 -11.0189 -11.3256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43140000 WRITING COORDINATES TO DCD FILE AT STEP 43140000 WRITING COORDINATES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 43099 LDB: ============== END OF LOAD BALANCING =============== 43099 LDB: =============== DONE WITH MIGRATION ================ 43099 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43099.4 LDB: Largest compute 78 load 0.043007 is 13.0% of average load 0.330448 LDB: Average compute 0.012485 is 3.8% of average load 0.330448 LDB: TIME 43099.4 LOAD: AVG 0.330448 MAX 0.363124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43099.4 LOAD: AVG 0.330448 MAX 0.363124 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43099.4 LOAD: AVG 0.330448 MAX 0.349491 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43099.4 LDB: =============== DONE WITH MIGRATION ================ 43099.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43140500 -418.914 186.564 122.191 186.564 -286.765 -243.515 122.191 -243.515 -342.138 GPRESSURE: 43140500 -130.453 132.112 167.204 203.274 -372.609 -141.664 112.435 -217.162 -512.551 PRESSAVG: 43140500 14.6236 -28.5995 15.2863 -28.5995 -11.7783 -73.3543 15.2863 -73.3543 -23.5212 GPRESSAVG: 43140500 15.4335 -28.4885 14.4121 -28.1496 -12.2003 -71.4703 15.901 -74.8442 -25.6674 TIMING: 43140500 CPU: 43100.6, 0.00960708/step Wall: 43100.6, 0.00960708/step, 18.3055 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43140500 1919.6764 10535.4253 6827.3402 90.2175 -80886.3657 349.3230 0.0000 0.0000 24364.6338 -36799.7495 309.6289 -61164.3834 -36618.4227 311.7250 -349.2725 -338.5375 351337.6349 -6.8920 -7.4781 PRESSURE: 43141000 120.393 27.7368 108.705 27.7368 167.462 124.761 108.705 124.761 -139.479 GPRESSURE: 43141000 309.583 -81.0825 59.0352 -62.491 69.5531 182.222 27.5619 -101.23 -253.95 PRESSAVG: 43141000 25.0049 27.0715 -26.8394 27.0715 -14.7734 -57.545 -26.8394 -57.545 -33.12 GPRESSAVG: 43141000 24.3986 25.3964 -25.9801 28.0328 -14.313 -57.0841 -27.2608 -57.8045 -32.707 TIMING: 43141000 CPU: 43105.5, 0.0096818/step Wall: 43105.5, 0.00968181/step, 18.4465 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43141000 1870.4563 10637.3154 6865.0042 87.6976 -81484.6397 620.4900 0.0000 0.0000 24364.1940 -37039.4824 309.6233 -61403.6763 -36867.4948 311.9287 49.4590 41.7288 349205.4891 -7.6295 -7.5405 PRESSURE: 43141500 -357.112 -190.584 -259.621 -190.584 166.183 256.827 -259.621 256.827 -384.775 GPRESSURE: 43141500 -352.974 -300.029 -276.591 -135.857 32.5851 257.069 -299.399 196.964 -264.783 PRESSAVG: 43141500 27.8948 -33.5783 -63.3436 -33.5783 -31.7312 -43.4781 -63.3436 -43.4781 -8.79026 GPRESSAVG: 43141500 26.4521 -32.5995 -63.3933 -33.6612 -34.0113 -47.4861 -61.1449 -42.9419 -6.7123 TIMING: 43141500 CPU: 43110.3, 0.00958641/step Wall: 43110.3, 0.00958641/step, 18.2634 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43141500 1904.4333 10409.0781 6880.3450 87.1775 -81232.5299 432.3382 0.0000 0.0000 24234.3510 -37284.8068 307.9733 -61519.1578 -37106.4656 309.7679 -191.9013 -195.0575 350909.5531 -4.2089 -4.7571 LDB: ============= START OF LOAD BALANCING ============== 43114.4 LDB: ============== END OF LOAD BALANCING =============== 43114.4 LDB: =============== DONE WITH MIGRATION ================ 43114.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43114.8 LDB: Largest compute 78 load 0.042584 is 12.9% of average load 0.330518 LDB: Average compute 0.012516 is 3.8% of average load 0.330518 LDB: TIME 43114.8 LOAD: AVG 0.330518 MAX 0.359184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43114.8 LOAD: AVG 0.330518 MAX 0.359184 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43114.8 LOAD: AVG 0.330518 MAX 0.350055 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43114.8 LDB: =============== DONE WITH MIGRATION ================ 43114.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43142000 604.151 229.595 258.588 229.595 40.3196 -259.804 258.588 -259.804 226.943 GPRESSURE: 43142000 635.26 -9.26366 86.4401 146.297 23.0714 -211.329 176.262 -288.099 261.644 PRESSAVG: 43142000 -17.1807 4.91405 38.3971 4.91405 39.4927 -19.871 38.3971 -19.871 28.6171 GPRESSAVG: 43142000 -18.0367 6.09889 36.3795 3.77171 40.4919 -21.7721 36.4038 -19.7423 28.9476 TIMING: 43142000 CPU: 43115.1, 0.00966407/step Wall: 43115.1, 0.00966407/step, 18.41 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43142000 1885.9517 10508.6278 6832.7282 83.4424 -81730.0036 726.9843 0.0000 0.0000 24312.2731 -37379.9962 308.9635 -61692.2692 -37202.5956 309.2318 290.4713 306.6583 349963.7036 16.9764 17.1343 PRESSURE: 43142500 -364.296 -325.992 -276.866 -325.992 -122.167 -44.8316 -276.866 -44.8316 6.13735 GPRESSURE: 43142500 -273.664 -405.373 -294.531 -133.482 -137.193 -6.2591 -171.014 139.388 -59.4949 PRESSAVG: 43142500 -32.9103 -10.4823 46.2841 -10.4823 33.8846 -13.3317 46.2841 -13.3317 -43.003 GPRESSAVG: 43142500 -33.264 -11.7655 46.607 -10.6949 33.4927 -11.5995 46.8748 -16.0888 -42.835 TIMING: 43142500 CPU: 43119.9, 0.0096255/step Wall: 43119.9, 0.0096255/step, 18.3352 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43142500 1916.2404 10396.8534 6841.1015 87.4254 -81577.5865 591.3195 0.0000 0.0000 24245.4242 -37499.2221 308.1140 -61744.6463 -37330.1907 309.3032 -160.1085 -156.7839 348807.0782 -14.0095 -14.2021 PRESSURE: 43143000 145.019 -132.6 33.4537 -132.6 -266.668 -105.543 33.4537 -105.543 150.198 GPRESSURE: 43143000 149.093 -12.0992 154.306 54.9673 -223.753 8.43993 72.71 -201.407 204.196 PRESSAVG: 43143000 32.9752 -43.8406 71.7245 -43.8406 -37.3938 -3.11444 71.7245 -3.11444 -0.057276 GPRESSAVG: 43143000 32.7791 -42.7311 72.5587 -44.9155 -38.3607 -2.05114 70.4631 -3.47539 -0.677522 TIMING: 43143000 CPU: 43124.7, 0.00961658/step Wall: 43124.7, 0.00961658/step, 18.3169 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43143000 1930.5245 10444.2101 6847.4026 93.6854 -81247.9379 462.0437 0.0000 0.0000 24308.5388 -37161.5327 308.9161 -61470.0715 -36987.7157 308.2855 9.5163 43.1785 349700.0419 -1.4920 -2.0863 LDB: ============= START OF LOAD BALANCING ============== 43129.8 LDB: ============== END OF LOAD BALANCING =============== 43129.8 LDB: =============== DONE WITH MIGRATION ================ 43129.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43130.2 LDB: Largest compute 2673 load 0.039079 is 11.8% of average load 0.330258 LDB: Average compute 0.012487 is 3.8% of average load 0.330258 LDB: TIME 43130.2 LOAD: AVG 0.330258 MAX 0.353002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43130.2 LOAD: AVG 0.330258 MAX 0.353002 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43130.2 LOAD: AVG 0.330258 MAX 0.349859 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43130.2 LDB: =============== DONE WITH MIGRATION ================ 43130.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43143500 -55.3428 -177.546 166.867 -177.546 95.2096 14.6335 166.867 14.6335 421.497 GPRESSURE: 43143500 -21.0957 -57.7178 309.197 -87.6254 206.703 -124.437 -11.9994 6.15482 294.105 PRESSAVG: 43143500 19.4433 -54.6185 19.6124 -54.6185 -10.3893 -18.4182 19.6124 -18.4182 -1.12486 GPRESSAVG: 43143500 17.5498 -54.8416 20.0252 -53.5315 -9.65313 -17.2116 20.2177 -19.1727 -1.48527 TIMING: 43143500 CPU: 43129.6, 0.00966644/step Wall: 43129.6, 0.00966644/step, 18.4105 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43143500 1906.3634 10466.2902 6872.5469 76.7000 -81286.2666 527.6895 0.0000 0.0000 24253.0238 -37183.6528 308.2106 -61436.6766 -37017.6643 309.3777 153.7878 159.9039 349234.7404 2.6431 2.1371 PRESSURE: 43144000 -380.829 -133.647 -167.567 -133.647 199.752 -67.4976 -167.567 -67.4976 290.291 GPRESSURE: 43144000 -297.751 -23.319 -56.1456 14.985 380.54 -90.0767 -291.155 39.77 133.282 PRESSAVG: 43144000 9.92373 -25.0273 -36.069 -25.0273 -46.9716 -45.962 -36.069 -45.962 4.23199 GPRESSAVG: 43144000 10.9078 -24.0996 -36.4275 -22.4048 -48.2075 -44.0859 -35.7663 -46.3897 3.18575 TIMING: 43144000 CPU: 43134.4, 0.00973992/step Wall: 43134.4, 0.00973992/step, 18.5491 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43144000 1921.4002 10429.7792 6822.2886 95.5419 -81750.0696 686.0471 0.0000 0.0000 24300.5414 -37494.4712 308.8144 -61795.0126 -37317.0975 308.0630 36.4046 72.0240 347474.9130 -10.9386 -11.3713 PRESSURE: 43144500 -180.439 110.777 11.7658 110.777 68.8038 -244.429 11.7658 -244.429 209.012 GPRESSURE: 43144500 -205.923 129.682 -9.15356 166.17 101.388 -303.316 41.3527 -182.903 257.542 PRESSAVG: 43144500 37.4046 16.4972 9.56543 16.4972 -15.6597 22.5953 9.56543 22.5953 9.47241 GPRESSAVG: 43144500 35.9792 15.723 8.60029 14.7239 -16.244 20.4829 10.4955 24.3357 12.7288 TIMING: 43144500 CPU: 43139.3, 0.00969812/step Wall: 43139.3, 0.00969812/step, 18.4682 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43144500 1942.6002 10531.0051 6825.2755 90.3638 -81747.1302 600.0776 0.0000 0.0000 24469.7540 -37288.0540 310.9648 -61757.8080 -37109.5785 309.0520 32.4591 51.0022 349455.7346 10.4058 10.8213 LDB: ============= START OF LOAD BALANCING ============== 43145.3 LDB: ============== END OF LOAD BALANCING =============== 43145.3 LDB: =============== DONE WITH MIGRATION ================ 43145.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43145.7 LDB: Largest compute 2677 load 0.040483 is 12.3% of average load 0.329251 LDB: Average compute 0.012434 is 3.8% of average load 0.329251 LDB: TIME 43145.7 LOAD: AVG 0.329251 MAX 0.357185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43145.7 LOAD: AVG 0.329251 MAX 0.357185 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43145.7 LOAD: AVG 0.329251 MAX 0.347245 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43145.7 LDB: =============== DONE WITH MIGRATION ================ 43145.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43145000 -324.361 -453.41 -64.4928 -453.41 284.225 -30.3796 -64.4928 -30.3796 -114.296 GPRESSURE: 43145000 -169.72 -315.865 -160.425 -301.304 177.641 -69.4779 -93.6909 -40.7603 -155.775 PRESSAVG: 43145000 -2.39621 -24.1727 -35.3056 -24.1727 -52.8051 -17.0771 -35.3056 -17.0771 -17.4688 GPRESSAVG: 43145000 -3.96731 -22.0506 -36.0064 -23.2778 -51.4564 -15.0846 -35.2737 -17.2868 -17.9328 TIMING: 43145000 CPU: 43144.1, 0.00968443/step Wall: 43144.1, 0.00968443/step, 18.4408 hours remaining, 3939.058594 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: 43145000 1938.3847 10439.6232 6850.2734 98.5103 -81570.6339 726.1239 0.0000 0.0000 24362.2846 -37155.4338 309.5991 -61517.7184 -36980.3541 309.5073 -51.4772 -49.2845 349920.3703 -24.2234 -24.4522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43145000 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: 43145500 -64.4286 289.222 -97.2023 289.222 164.741 -274.861 -97.2023 -274.861 -25.416 GPRESSURE: 43145500 78.5536 313.483 -277.761 284.361 43.2683 -505.539 -33.2041 -190.461 7.66319 PRESSAVG: 43145500 34.4412 -9.24725 -14.2902 -9.24725 -20.3726 4.20184 -14.2902 4.20184 2.83961 GPRESSAVG: 43145500 33.4696 -10.1209 -14.6416 -6.52541 -20.4162 4.08763 -15.8314 6.50663 2.32196 TIMING: 43145500 CPU: 43149, 0.00970443/step Wall: 43149, 0.00970443/step, 18.4775 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43145500 1903.9113 10544.3555 6858.4255 83.4822 -81293.3571 504.8071 0.0000 0.0000 24450.0283 -36948.3473 310.7141 -61398.3756 -36769.1688 310.6484 24.9655 43.1617 350173.1954 5.6361 5.1251 PRESSURE: 43146000 -320.67 251.634 -134.289 251.634 352.069 -31.5244 -134.289 -31.5244 -62.5979 GPRESSURE: 43146000 -260.529 307.636 -152.983 260.341 267.14 32.5171 20.5387 -36.6645 -36.5079 PRESSAVG: 43146000 -11.6797 12.7084 35.122 12.7084 -27.5317 54.9885 35.122 54.9885 -0.311143 GPRESSAVG: 43146000 -10.7453 13.0708 35.2981 12.3256 -27.1799 55.0055 35.3924 53.9428 -1.51566 TIMING: 43146000 CPU: 43153.8, 0.00973208/step Wall: 43153.8, 0.00973208/step, 18.5288 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43146000 1885.8317 10625.6993 6893.6730 108.0751 -81233.0565 427.9134 0.0000 0.0000 24344.2091 -36947.6549 309.3694 -61291.8640 -36771.4432 310.9895 -10.3996 -9.9654 350795.8233 -13.1742 -13.1469 PRESSURE: 43146500 231.187 90.1853 -39.2076 90.1853 -333.689 407.893 -39.2076 407.893 -140.367 GPRESSURE: 43146500 85.6172 -54.2313 30.8484 65.3523 -148.026 356.305 -98.9354 445.166 -36.1076 PRESSAVG: 43146500 -21.2927 -27.552 -14.6419 -27.552 40.2583 43.9412 -14.6419 43.9412 -1.04751 GPRESSAVG: 43146500 -20.5805 -26.9355 -14.1982 -26.6827 39.9661 44.0593 -16.2235 44.5476 -1.30154 TIMING: 43146500 CPU: 43158.7, 0.00970824/step Wall: 43158.7, 0.00970824/step, 18.4821 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43146500 1884.6024 10457.9614 6858.7828 100.2848 -81475.4943 613.9536 0.0000 0.0000 24418.9691 -37140.9403 310.3194 -61559.9094 -36964.9184 310.6015 -80.9562 -32.8389 349774.1999 5.9727 6.0280 LDB: ============= START OF LOAD BALANCING ============== 43160.9 LDB: ============== END OF LOAD BALANCING =============== 43160.9 LDB: =============== DONE WITH MIGRATION ================ 43160.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43161.3 LDB: Largest compute 2514 load 0.039568 is 11.9% of average load 0.331228 LDB: Average compute 0.012491 is 3.8% of average load 0.331228 LDB: TIME 43161.3 LOAD: AVG 0.331228 MAX 0.353116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43161.3 LOAD: AVG 0.331228 MAX 0.353116 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43161.3 LOAD: AVG 0.331228 MAX 0.349492 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43161.3 LDB: =============== DONE WITH MIGRATION ================ 43161.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43147000 351.355 140.569 353.187 140.569 -504.368 14.5451 353.187 14.5451 -132.948 GPRESSURE: 43147000 342.298 -170.567 219.183 184.047 -601.792 -121.132 303.035 132.946 55.4339 PRESSAVG: 43147000 -9.0852 -8.52047 -22.8056 -8.52047 -12.3416 44.9351 -22.8056 44.9351 -17.4933 GPRESSAVG: 43147000 -9.83856 -9.94714 -21.5582 -8.22638 -11.8813 45.1266 -22.9316 43.2766 -17.2095 TIMING: 43147000 CPU: 43163.6, 0.00975123/step Wall: 43163.6, 0.00975123/step, 18.5625 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43147000 1941.8091 10475.7091 6806.2433 100.2500 -81154.2354 553.0316 0.0000 0.0000 24632.6885 -36644.5037 313.0354 -61277.1922 -36469.8959 310.4779 -95.3201 -68.0202 350893.9012 -12.9734 -12.9765 PRESSURE: 43147500 47.8091 532.6 75.3179 532.6 -356.164 -18.4607 75.3179 -18.4607 -30.5101 GPRESSURE: 43147500 120.653 718.657 -31.7716 692.966 -408.388 169.691 106.99 -0.388736 18.0388 PRESSAVG: 43147500 18.4509 -3.6062 -20.9657 -3.6062 -24.4942 33.1912 -20.9657 33.1912 -2.94097 GPRESSAVG: 43147500 19.4713 -0.471339 -19.7413 -3.4788 -22.6405 33.6246 -20.9579 31.1418 -3.11151 TIMING: 43147500 CPU: 43168.4, 0.00969905/step Wall: 43168.4, 0.00969905/step, 18.4619 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43147500 1922.7360 10367.9302 6862.9325 89.6989 -80947.2460 483.0070 0.0000 0.0000 24384.2392 -36836.7022 309.8781 -61220.9415 -36658.8389 311.1614 -112.9551 -89.8988 349085.4015 -2.9948 -2.0936 PRESSURE: 43148000 -165.889 -58.2775 36.5813 -58.2775 -127.288 359.792 36.5813 359.792 34.197 GPRESSURE: 43148000 -160.794 115.295 52.5274 -32.866 -85.2688 452.839 149.701 384.162 48.9633 PRESSAVG: 43148000 -34.0383 11.0565 60.0019 11.0565 -13.4747 19.6942 60.0019 19.6942 23.9791 GPRESSAVG: 43148000 -35.2396 11.1259 59.3102 13.1708 -14.1089 19.1444 58.1974 20.6808 24.8255 TIMING: 43148000 CPU: 43173.3, 0.00976137/step Wall: 43173.3, 0.00976137/step, 18.5791 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43148000 1926.9829 10364.5239 6844.4055 92.7781 -81568.9236 642.4819 0.0000 0.0000 24540.0692 -37157.6822 311.8584 -61697.7513 -36987.2445 310.9335 -86.3267 -65.7000 348585.5000 -7.8446 -8.1743 LDB: ============= START OF LOAD BALANCING ============== 43176.5 LDB: ============== END OF LOAD BALANCING =============== 43176.5 LDB: =============== DONE WITH MIGRATION ================ 43176.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43176.9 LDB: Largest compute 2656 load 0.040635 is 12.3% of average load 0.330657 LDB: Average compute 0.012545 is 3.8% of average load 0.330657 LDB: TIME 43176.9 LOAD: AVG 0.330657 MAX 0.352164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43176.9 LOAD: AVG 0.330657 MAX 0.352164 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43176.9 LOAD: AVG 0.330657 MAX 0.348595 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43176.9 LDB: =============== DONE WITH MIGRATION ================ 43176.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43148500 -303.329 -147.296 -73.6891 -147.296 -152.982 10.2628 -73.6891 10.2628 106.757 GPRESSURE: 43148500 -320.175 -85.494 -155.291 -103.469 -127.472 20.9036 69.8369 50.1961 182.021 PRESSAVG: 43148500 -4.62468 30.2794 56.8605 30.2794 53.8197 37.2962 56.8605 37.2962 -18.1813 GPRESSAVG: 43148500 -4.61081 28.1606 57.113 29.5521 53.607 37.8721 56.9911 38.7605 -17.7441 TIMING: 43148500 CPU: 43178.2, 0.00973138/step Wall: 43178.2, 0.00973137/step, 18.5207 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43148500 1947.6501 10368.1288 6775.2450 86.4716 -81707.0102 712.0898 0.0000 0.0000 24524.2346 -37293.1903 311.6572 -61817.4249 -37106.1502 310.8778 -116.5177 -88.5420 349212.2002 10.3379 10.4173 PRESSURE: 43149000 -302.04 -175.235 -335.783 -175.235 -809.222 132.362 -335.783 132.362 68.2466 GPRESSURE: 43149000 -231.516 44.3712 -497.706 -184.789 -726.945 189.543 -73.6847 181.137 33.1084 PRESSAVG: 43149000 -55.3359 -36.094 20.8691 -36.094 68.4768 20.1656 20.8691 20.1656 -9.78245 GPRESSAVG: 43149000 -50.5087 -34.2915 20.4017 -37.5243 68.409 20.5997 19.4287 19.8301 -10.0922 TIMING: 43149000 CPU: 43183, 0.00971854/step Wall: 43183, 0.00971854/step, 18.4949 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43149000 1923.7103 10447.2215 6890.0575 100.4888 -81401.4987 537.3957 0.0000 0.0000 24397.5264 -37105.0985 310.0469 -61502.6249 -36925.2414 310.7353 -347.6721 -308.4509 350123.8121 1.1195 2.6027 PRESSURE: 43149500 -257.737 392.748 -19.3721 392.748 -16.5096 147.142 -19.3721 147.142 489.655 GPRESSURE: 43149500 -181.918 443.1 -130.886 389.926 -8.54178 -20.9082 91.7908 114.839 451.597 PRESSAVG: 43149500 -54.3056 6.86446 7.68611 6.86446 2.34041 35.1651 7.68611 35.1651 -10.7377 GPRESSAVG: 43149500 -53.1359 5.83198 7.46635 7.18416 4.47532 33.7878 5.80417 33.3891 -12.6783 TIMING: 43149500 CPU: 43187.9, 0.00971947/step Wall: 43187.9, 0.00971947/step, 18.4953 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43149500 1887.7254 10503.2080 6908.4073 86.5487 -81447.5363 523.9300 0.0000 0.0000 24340.7483 -37196.9687 309.3254 -61537.7169 -37019.9017 310.3213 71.8026 87.0458 349615.9579 -20.9010 -20.4463 LDB: ============= START OF LOAD BALANCING ============== 43192 LDB: ============== END OF LOAD BALANCING =============== 43192 LDB: =============== DONE WITH MIGRATION ================ 43192 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43192.4 LDB: Largest compute 107 load 0.039738 is 12.1% of average load 0.329450 LDB: Average compute 0.012484 is 3.8% of average load 0.329450 LDB: TIME 43192.4 LOAD: AVG 0.32945 MAX 0.355435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43192.4 LOAD: AVG 0.32945 MAX 0.355435 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43192.4 LOAD: AVG 0.32945 MAX 0.348617 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43192.4 LDB: =============== DONE WITH MIGRATION ================ 43192.4 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 -433.239 -319.378 130.032 -319.378 129.243 476.238 130.032 476.238 -97.6737 GPRESSURE: 43150000 -280.946 -412.059 -13.5451 -191.469 42.348 429.121 163.023 437.983 -145.558 PRESSAVG: 43150000 -24.536 29.2643 -8.18896 29.2643 9.76599 -28.4694 -8.18896 -28.4694 0.818068 GPRESSAVG: 43150000 -25.3355 31.2944 -6.10167 29.4874 10.0005 -26.1659 -8.14333 -27.2445 1.1467 TIMING: 43150000 CPU: 43192.7, 0.00965839/step Wall: 43192.7, 0.00965839/step, 18.3778 hours remaining, 3939.058594 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: 43150000 1927.6842 10535.3173 6897.1240 92.0668 -81421.7528 556.5857 0.0000 0.0000 24510.6316 -36902.3432 311.4843 -61412.9748 -36729.0315 310.6696 -133.8896 -128.0518 349401.5512 -4.6507 -4.7294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43150000 PRESSURE: 43150500 360.217 -48.8506 116.188 -48.8506 75.6956 -91.0469 116.188 -91.0469 731.542 GPRESSURE: 43150500 457.311 -88.7302 175.645 -45.122 60.9814 -122.159 -175.728 83.3454 730.708 PRESSAVG: 43150500 -55.1714 55.2744 55.6333 55.2744 11.5994 -12.709 55.6333 -12.709 18.9198 GPRESSAVG: 43150500 -55.6039 55.1604 55.4928 53.6182 11.2715 -13.6063 55.7181 -11.4567 21.3694 TIMING: 43150500 CPU: 43197.6, 0.00970379/step Wall: 43197.6, 0.00970379/step, 18.4628 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43150500 1910.6611 10352.6599 6871.5745 70.6854 -81397.6049 471.6174 0.0000 0.0000 24384.1082 -37336.2985 309.8764 -61720.4067 -37157.5318 310.9992 389.1515 416.3333 349547.1610 -8.2174 -7.6543 PRESSURE: 43151000 -1124.23 -129.646 -405.462 -129.646 -172.799 -214.885 -405.462 -214.885 -158.807 GPRESSURE: 43151000 -1097.08 -166.704 -463.253 -54.4419 -245.922 -105.341 -329.068 -257.46 -49.0425 PRESSAVG: 43151000 -68.6537 -26.8871 -10.7452 -26.8871 36.1854 -14.0105 -10.7452 -14.0105 -2.59473 GPRESSAVG: 43151000 -70.0807 -28.269 -8.7682 -26.0127 37.1806 -13.0875 -12.1178 -14.6093 -1.86836 TIMING: 43151000 CPU: 43202.4, 0.00968379/step Wall: 43202.4, 0.00968379/step, 18.4234 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43151000 1966.4883 10506.4624 6877.9470 88.4723 -81408.6054 501.5759 0.0000 0.0000 24416.2754 -37051.3841 310.2852 -61467.6595 -36874.2261 310.0453 -485.2785 -464.0151 350407.2636 -11.6877 -11.5895 LDB: ============= START OF LOAD BALANCING ============== 43207.5 LDB: ============== END OF LOAD BALANCING =============== 43207.5 LDB: =============== DONE WITH MIGRATION ================ 43207.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43207.9 LDB: Largest compute 2465 load 0.039615 is 12.0% of average load 0.330788 LDB: Average compute 0.012480 is 3.8% of average load 0.330788 LDB: TIME 43207.9 LOAD: AVG 0.330788 MAX 0.351455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43207.9 LOAD: AVG 0.330788 MAX 0.351455 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43207.9 LOAD: AVG 0.330788 MAX 0.350167 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43207.9 LDB: =============== DONE WITH MIGRATION ================ 43207.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43151500 301.421 44.5374 -24.1306 44.5374 282.601 -48.4888 -24.1306 -48.4888 478.646 GPRESSURE: 43151500 334.368 2.50894 -21.3915 213.075 272.942 -53.2493 -131.86 53.4429 519.896 PRESSAVG: 43151500 -9.25814 -7.07837 -37.9274 -7.07837 51.2111 -45.2915 -37.9274 -45.2915 -9.63128 GPRESSAVG: 43151500 -9.98024 -5.31009 -37.7594 -7.56457 48.9227 -46.2442 -39.3051 -43.301 -8.96254 TIMING: 43151500 CPU: 43207.2, 0.00964912/step Wall: 43207.2, 0.00964912/step, 18.3561 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43151500 1907.3864 10500.1828 6948.0139 89.4527 -81728.9579 876.8517 0.0000 0.0000 24585.1897 -36821.8808 312.4318 -61407.0705 -36647.5346 311.7122 354.2227 375.7353 349813.0662 10.7739 9.9933 PRESSURE: 43152000 412.89 -148.479 -131.4 -148.479 557.778 267.243 -131.4 267.243 548.397 GPRESSURE: 43152000 509.816 -156.573 -108.358 -99.8418 596.768 173.878 -255.843 416.89 521.726 PRESSAVG: 43152000 -0.362153 -3.67587 -23.7726 -3.67587 -2.17217 10.1202 -23.7726 10.1202 21.2903 GPRESSAVG: 43152000 -0.58043 -4.21633 -23.3176 -4.15131 -0.461939 9.77538 -21.8842 10.4806 23.6055 TIMING: 43152000 CPU: 43212.1, 0.00963787/step Wall: 43212.1, 0.00963787/step, 18.3334 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43152000 1895.3419 10516.9610 6836.3136 101.8540 -81622.4468 884.1969 0.0000 0.0000 24250.2626 -37137.5167 308.1755 -61387.7793 -36961.7708 310.7775 506.3549 542.7702 349411.1764 6.2520 7.5211 PRESSURE: 43152500 27.7634 -44.6902 12.0728 -44.6902 -151.958 163.992 12.0728 163.992 -279.66 GPRESSURE: 43152500 43.0621 -78.2483 146.657 12.4971 -114.359 220.767 -84.6535 216.531 -290.93 PRESSAVG: 43152500 22.0111 -55.2629 31.6356 -55.2629 -0.0383997 41.9799 31.6356 41.9799 9.6205 GPRESSAVG: 43152500 21.0673 -56.06 31.4366 -53.1719 -0.486236 42.263 30.1706 42.3154 9.97628 TIMING: 43152500 CPU: 43216.9, 0.00963141/step Wall: 43216.9, 0.00963141/step, 18.3197 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43152500 1898.1520 10373.8571 6926.4236 88.9794 -80932.2759 426.6152 0.0000 0.0000 24439.1898 -36779.0588 310.5764 -61218.2486 -36598.6067 311.0291 -134.6182 -120.7421 350631.7841 10.5311 10.1858 LDB: ============= START OF LOAD BALANCING ============== 43222.9 LDB: ============== END OF LOAD BALANCING =============== 43222.9 LDB: =============== DONE WITH MIGRATION ================ 43222.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43223.3 LDB: Largest compute 2522 load 0.040650 is 12.3% of average load 0.329955 LDB: Average compute 0.012442 is 3.8% of average load 0.329955 LDB: TIME 43223.3 LOAD: AVG 0.329955 MAX 0.354365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43223.3 LOAD: AVG 0.329955 MAX 0.354365 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43223.3 LOAD: AVG 0.329955 MAX 0.348577 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43223.3 LDB: =============== DONE WITH MIGRATION ================ 43223.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43153000 466.932 149.705 -167.771 149.705 608.129 -120.97 -167.771 -120.97 551.212 GPRESSURE: 43153000 609.117 100.729 -301.779 145.445 465.36 -178.504 -188.365 38.096 614.671 PRESSAVG: 43153000 0.177761 -19.6506 -30.6928 -19.6506 -0.714802 -46.3442 -30.6928 -46.3442 23.3681 GPRESSAVG: 43153000 1.11363 -20.3551 -29.8745 -22.8569 -2.45431 -47.2761 -28.8886 -46.0886 22.8269 TIMING: 43153000 CPU: 43221.7, 0.00969567/step Wall: 43221.7, 0.00969567/step, 18.4406 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43153000 1836.8125 10363.4060 6871.7588 81.2954 -81270.7258 687.4736 0.0000 0.0000 24410.2382 -37019.7413 310.2085 -61429.9795 -36836.8044 309.9467 542.0911 563.0491 349472.8892 7.6104 7.1621 PRESSURE: 43153500 149.897 146.23 -152.766 146.23 539.119 24.8603 -152.766 24.8603 -22.3376 GPRESSURE: 43153500 273.643 167.582 -145.875 183.672 432.425 -42.429 -118.746 -6.58105 51.2576 PRESSAVG: 43153500 -0.662514 -10.3567 -29.9938 -10.3567 45.6117 -27.2455 -29.9938 -27.2455 2.69323 GPRESSAVG: 43153500 -2.76915 -9.5847 -29.2972 -10.8865 45.4508 -26.7919 -31.7732 -26.5619 4.29289 TIMING: 43153500 CPU: 43226.6, 0.00967018/step Wall: 43226.6, 0.00967018/step, 18.3908 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43153500 1872.1166 10493.2431 6863.0782 90.8950 -81184.8981 591.1341 0.0000 0.0000 24514.8158 -36759.6154 311.5375 -61274.4312 -36582.6080 310.5899 222.2260 252.4420 351016.9579 15.8808 15.6582 PRESSURE: 43154000 -710.372 -301.523 -100.27 -301.523 -527.11 -59.5952 -100.27 -59.5952 277.048 GPRESSURE: 43154000 -539.571 -481.71 -213.509 -211.095 -450.227 -26.8537 -15.138 -175.917 72.9746 PRESSAVG: 43154000 -67.775 55.3983 -53.2944 55.3983 44.3361 18.2608 -53.2944 18.2608 -4.41353 GPRESSAVG: 43154000 -66.9495 54.6309 -51.7538 57.8978 42.0738 19.0692 -53.238 17.761 -4.29537 TIMING: 43154000 CPU: 43231.4, 0.00966317/step Wall: 43231.4, 0.00966317/step, 18.3761 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43154000 1937.7237 10232.9900 6856.0806 79.1018 -81404.3150 734.5133 0.0000 0.0000 24600.9745 -36962.9312 312.6324 -61563.9057 -36779.3968 310.5174 -320.1447 -305.6080 350869.3964 -9.2842 -9.7237 PRESSURE: 43154500 -335.533 -219.135 235.496 -219.135 243.696 -91.5477 235.496 -91.5477 161.81 GPRESSURE: 43154500 -231.865 -214.406 183.295 -201.423 164.749 23.5937 374.278 -53.072 151.442 PRESSAVG: 43154500 -34.8113 -49.5847 25.2954 -49.5847 73.1096 -29.6375 25.2954 -29.6375 16.1566 GPRESSAVG: 43154500 -33.9352 -50.2037 24.9414 -47.8232 73.7464 -29.1498 24.6164 -29.0686 15.8972 TIMING: 43154500 CPU: 43236.2, 0.00965468/step Wall: 43236.2, 0.00965467/step, 18.3586 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43154500 1914.3560 10525.6488 6910.5897 93.9714 -81332.2225 638.4271 0.0000 0.0000 24215.0321 -37034.1974 307.7278 -61249.2294 -36866.9925 310.3204 23.3245 28.1089 351841.3292 18.1517 18.5695 LDB: ============= START OF LOAD BALANCING ============== 43238.4 LDB: ============== END OF LOAD BALANCING =============== 43238.4 LDB: =============== DONE WITH MIGRATION ================ 43238.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43238.8 LDB: Largest compute 77 load 0.040723 is 12.3% of average load 0.330423 LDB: Average compute 0.012427 is 3.8% of average load 0.330423 LDB: TIME 43238.8 LOAD: AVG 0.330423 MAX 0.355517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43238.8 LOAD: AVG 0.330423 MAX 0.355517 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43238.8 LOAD: AVG 0.330423 MAX 0.349964 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43238.8 LDB: =============== DONE WITH MIGRATION ================ 43238.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43155000 76.8165 152.921 112.211 152.921 103.433 -210.463 112.211 -210.463 -186.51 GPRESSURE: 43155000 66.9925 -82.4033 -162.322 6.86909 40.7161 -219.217 256.274 -306.947 -96.229 PRESSAVG: 43155000 73.9105 7.27657 15.2684 7.27657 -44.2379 -23.627 15.2684 -23.627 -5.69214 GPRESSAVG: 43155000 74.261 8.96837 14.2256 5.72676 -43.1716 -23.85 14.0932 -23.2104 -5.44734 TIMING: 43155000 CPU: 43241.1, 0.00975428/step Wall: 43241.1, 0.00975428/step, 18.5467 hours remaining, 3939.058594 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: 43155000 1912.2862 10461.3714 6865.0847 81.5148 -81516.2535 883.5331 0.0000 0.0000 24605.4907 -36706.9727 312.6898 -61312.4634 -36521.2207 310.2202 -2.0868 3.8265 350625.8783 7.9935 8.5474 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 200.519 -118.666 -89.9037 -118.666 372.645 -454.057 -89.9037 -454.057 -75.6169 GPRESSURE: 43155500 306.971 -18.3979 -102.275 -387.511 347.952 -503.03 -246.703 -360.293 -61.7096 PRESSAVG: 43155500 77.8138 -9.7033 -46.6803 -9.7033 -32.6141 -77.1114 -46.6803 -77.1114 -16.013 GPRESSAVG: 43155500 77.6871 -9.904 -44.0258 -7.97186 -30.5175 -78.358 -46.9115 -77.017 -16.0965 TIMING: 43155500 CPU: 43245.9, 0.00969817/step Wall: 43245.9, 0.00969817/step, 18.4386 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43155500 1901.4135 10329.9526 6875.7511 86.9108 -81198.8393 590.9521 0.0000 0.0000 24535.5681 -36878.2910 311.8012 -61413.8591 -36690.7794 310.4001 165.8492 197.7378 352079.9521 9.7289 10.3577 PRESSURE: 43156000 192.749 115.042 24.2606 115.042 246.892 -156.598 24.2606 -156.598 741.198 GPRESSURE: 43156000 218.565 4.51449 -68.2944 65.5589 264.45 -204.785 -52.6512 -138.497 805.643 PRESSAVG: 43156000 6.66763 33.884 -26.8039 33.884 46.5771 -18.0345 -26.8039 -18.0345 4.14603 GPRESSAVG: 43156000 8.23963 34.7949 -25.3987 34.0104 46.7976 -16.8427 -26.7918 -18.5759 3.24721 TIMING: 43156000 CPU: 43250.8, 0.00961437/step Wall: 43250.8, 0.00961437/step, 18.278 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43156000 1863.5706 10638.4058 6877.0744 104.8508 -81380.9107 631.5736 0.0000 0.0000 24524.8729 -36740.5624 311.6653 -61265.4353 -36556.8800 311.0894 393.6131 429.5526 350711.7334 19.1302 19.4282 LDB: ============= START OF LOAD BALANCING ============== 43253.9 LDB: ============== END OF LOAD BALANCING =============== 43253.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43253.9 LDB: ============= START OF LOAD BALANCING ============== 43254.3 LDB: Largest compute 2514 load 0.042042 is 12.7% of average load 0.330059 LDB: Average compute 0.012465 is 3.8% of average load 0.330059 LDB: TIME 43254.3 LOAD: AVG 0.330059 MAX 0.355825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43254.3 LOAD: AVG 0.330059 MAX 0.355825 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43254.3 LOAD: AVG 0.330059 MAX 0.349044 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43254.3 LDB: =============== DONE WITH MIGRATION ================ 43254.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43156500 -10.125 298.4 -169.334 298.4 23.5132 89.447 -169.334 89.447 -156.851 GPRESSURE: 43156500 -35.292 315.305 -108.516 129.883 70.6779 58.422 -218.774 17.5059 -131.187 PRESSAVG: 43156500 14.3547 14.0992 15.6276 14.0992 -18.4442 26.8172 15.6276 26.8172 27.8445 GPRESSAVG: 43156500 12.8889 13.5793 15.8863 14.9374 -19.5957 24.4584 13.2654 28.1946 27.39 TIMING: 43156500 CPU: 43255.6, 0.00968934/step Wall: 43255.6, 0.00968934/step, 18.4192 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43156500 1888.1648 10484.1115 6866.1345 70.4924 -81193.1775 561.1869 0.0000 0.0000 24468.4773 -36854.6101 310.9486 -61323.0874 -36674.6628 310.8779 -47.8208 -31.9335 349550.8865 7.9183 6.8944 PRESSURE: 43157000 172.243 -9.2056 132.793 -9.2056 -64.6638 33.5988 132.793 33.5988 -516.834 GPRESSURE: 43157000 174.334 58.5506 285.734 168.105 -68.7758 39.979 -65.45 -43.3899 -499.975 PRESSAVG: 43157000 -20.389 -41.303 25.9601 -41.303 9.83688 1.65581 25.9601 1.65581 28.5971 GPRESSAVG: 43157000 -21.1699 -41.0382 25.2689 -41.957 10.6173 0.393535 25.6837 1.87611 29.286 TIMING: 43157000 CPU: 43260.4, 0.00962357/step Wall: 43260.4, 0.00962357/step, 18.2928 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43157000 1922.1210 10510.2742 6898.8460 92.0607 -81321.9136 557.9933 0.0000 0.0000 24441.3001 -36899.3183 310.6032 -61340.6184 -36723.3040 310.9491 -136.4181 -131.4723 350509.7474 6.0150 6.2444 PRESSURE: 43157500 -28.3394 225.262 161.902 225.262 75.7344 68.6431 161.902 68.6431 73.3983 GPRESSURE: 43157500 77.7654 110.997 101.501 54.5924 -21.0997 72.6643 167.872 110.821 67.0273 PRESSAVG: 43157500 12.1018 12.9909 1.45413 12.9909 32.3891 -19.8053 1.45413 -19.8053 20.2332 GPRESSAVG: 43157500 12.2355 12.1897 0.102825 14.1326 32.3988 -18.7848 2.30394 -22.0263 21.0416 TIMING: 43157500 CPU: 43265.2, 0.00963031/step Wall: 43265.2, 0.00963031/step, 18.3043 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43157500 1889.2851 10452.1171 6888.4312 101.2296 -81242.4725 698.0443 0.0000 0.0000 24297.1324 -36916.2329 308.7711 -61213.3652 -36736.8720 310.9616 40.2644 41.2310 350075.0928 21.5747 21.8920 LDB: ============= START OF LOAD BALANCING ============== 43269.3 LDB: ============== END OF LOAD BALANCING =============== 43269.3 LDB: =============== DONE WITH MIGRATION ================ 43269.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43269.7 LDB: Largest compute 2514 load 0.042727 is 13.0% of average load 0.329932 LDB: Average compute 0.012468 is 3.8% of average load 0.329932 LDB: TIME 43269.7 LOAD: AVG 0.329932 MAX 0.353094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43269.7 LOAD: AVG 0.329932 MAX 0.353094 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43269.7 LOAD: AVG 0.329932 MAX 0.3492 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43269.7 LDB: =============== DONE WITH MIGRATION ================ 43269.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43158000 181.478 -154.918 258.456 -154.918 163.638 -281.536 258.456 -281.536 -233.613 GPRESSURE: 43158000 247.725 -11.2861 249.037 -207.142 117.832 -226.175 141.598 -241.909 -234.198 PRESSAVG: 43158000 -33.8772 -47.5019 75.5362 -47.5019 3.00286 -62.3167 75.5362 -62.3167 27.4426 GPRESSAVG: 43158000 -34.5548 -46.435 75.3935 -46.344 4.50009 -61.7977 75.2682 -61.2976 26.839 TIMING: 43158000 CPU: 43270, 0.00959203/step Wall: 43270, 0.00959203/step, 18.2302 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43158000 1903.5183 10460.6155 6847.1786 87.0064 -81014.8129 387.8345 0.0000 0.0000 24557.7733 -36770.8864 312.0834 -61328.6597 -36595.1955 310.9631 37.1679 43.7862 350289.3353 -1.1439 -1.0719 PRESSURE: 43158500 -357.727 -301.784 124.781 -301.784 -152.747 -123.402 124.781 -123.402 -170.284 GPRESSURE: 43158500 -338.28 -210.158 58.1577 -124.619 -92.6198 -212.155 6.51395 -159.077 -121.607 PRESSAVG: 43158500 45.8703 -18.0077 0.865167 -18.0077 -41.3213 30.176 0.865167 30.176 -39.8689 GPRESSAVG: 43158500 45.9575 -18.0208 0.400056 -18.0787 -40.2446 30.0441 -0.868981 29.9903 -41.0348 TIMING: 43158500 CPU: 43274.8, 0.00957145/step Wall: 43274.8, 0.00957145/step, 18.1897 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43158500 1933.6618 10456.7952 6897.7389 93.6291 -81065.2816 497.2232 0.0000 0.0000 24519.9532 -36666.2803 311.6028 -61186.2335 -36488.4317 311.1918 -226.9194 -184.1689 351280.6824 -11.7733 -11.7740 PRESSURE: 43159000 -204.791 452.699 -108.553 452.699 -29.5223 -273.971 -108.553 -273.971 230.65 GPRESSURE: 43159000 -64.1743 391.928 -177.838 354.249 7.39077 -258.753 5.52513 -254.398 124.256 PRESSAVG: 43159000 -36.5009 -14.5879 0.712434 -14.5879 2.99432 29.3424 0.712434 29.3424 23.6006 GPRESSAVG: 43159000 -36.8475 -14.3 -0.956966 -13.9525 1.87745 29.8777 2.48366 27.6812 23.2383 TIMING: 43159000 CPU: 43279.6, 0.00960455/step Wall: 43279.6, 0.00960455/step, 18.2513 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43159000 1868.3299 10578.8752 6861.4986 79.1610 -81385.3243 661.2093 0.0000 0.0000 24582.0731 -36754.1771 312.3922 -61336.2503 -36572.4596 311.7592 -1.2209 22.4909 352031.8429 -3.3020 -3.9106 LDB: ============= START OF LOAD BALANCING ============== 43284.7 LDB: ============== END OF LOAD BALANCING =============== 43284.7 LDB: =============== DONE WITH MIGRATION ================ 43284.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43285 LDB: Largest compute 2570 load 0.041759 is 12.6% of average load 0.331716 LDB: Average compute 0.012475 is 3.8% of average load 0.331716 LDB: TIME 43285.1 LOAD: AVG 0.331716 MAX 0.355938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43285.1 LOAD: AVG 0.331716 MAX 0.355938 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43285.1 LOAD: AVG 0.331716 MAX 0.351036 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43285.1 LDB: =============== DONE WITH MIGRATION ================ 43285.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43159500 -163.291 -261.736 62.1919 -261.736 -113.335 -334.485 62.1919 -334.485 -37.8974 GPRESSURE: 43159500 -66.5328 -259.086 89.4239 -287.661 -74.4746 -398.449 175.583 -215.184 -57.617 PRESSAVG: 43159500 -8.12441 18.2407 -33.777 18.2407 -7.7483 -50.1825 -33.777 -50.1825 -15.8037 GPRESSAVG: 43159500 -7.29353 18.3727 -35.0284 17.4362 -8.35514 -50.2727 -30.6794 -50.1869 -15.4958 TIMING: 43159500 CPU: 43284.4, 0.00961042/step Wall: 43284.4, 0.00961041/step, 18.2611 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43159500 1931.6399 10443.9826 6850.9684 92.3386 -81183.7752 527.8996 0.0000 0.0000 24566.4440 -36770.5022 312.1936 -61336.9462 -36580.2223 311.7372 -104.8414 -66.2082 350657.9007 -10.5588 -10.3815 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 -29.0769 -263.726 -343.431 -263.726 -178.664 -171.78 -343.431 -171.78 -67.1126 GPRESSURE: 43160000 -103.228 -299.629 -393.319 -238.905 -71.2275 -33.7274 -165.54 -94.3061 -107.354 PRESSAVG: 43160000 -47.8972 -15.0057 -3.1905 -15.0057 36.1875 17.4834 -3.1905 17.4834 19.0084 GPRESSAVG: 43160000 -49.2895 -14.4801 -3.44944 -15.3239 35.5413 19.3072 -2.87515 19.1724 20.209 TIMING: 43160000 CPU: 43289.2, 0.0095776/step Wall: 43289.2, 0.0095776/step, 18.1974 hours remaining, 3939.058594 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: 43160000 1954.6645 10412.2477 6894.0276 99.8969 -81559.9674 635.7127 0.0000 0.0000 24449.2494 -37114.1686 310.7042 -61563.4180 -36945.3086 310.4811 -91.6178 -93.9367 350685.0183 2.4329 2.1536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43160000 PRESSURE: 43160500 470.946 -232.412 227.468 -232.412 311.958 -62.8828 227.468 -62.8828 510.979 GPRESSURE: 43160500 519.504 -218.678 125.233 -180.775 420.901 -138.028 112.972 37.0826 437.113 PRESSAVG: 43160500 -7.15914 19.1982 32.7858 19.1982 15.1265 -1.61796 32.7858 -1.61796 -10.9798 GPRESSAVG: 43160500 -6.85773 20.8338 35.3499 18.5675 14.4147 -1.8288 31.3249 -1.07843 -11.5997 TIMING: 43160500 CPU: 43294, 0.00953831/step Wall: 43294, 0.00953831/step, 18.1215 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43160500 1863.7081 10371.2731 6887.6128 94.4702 -81354.3648 640.8270 0.0000 0.0000 24405.5429 -37090.9306 310.1488 -61496.4735 -36912.5703 310.1149 431.2943 459.1728 350181.3946 -1.0041 -1.3476 LDB: ============= START OF LOAD BALANCING ============== 43300 LDB: ============== END OF LOAD BALANCING =============== 43300 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43300 LDB: ============= START OF LOAD BALANCING ============== 43300.4 LDB: Largest compute 2662 load 0.041247 is 12.6% of average load 0.328379 LDB: Average compute 0.012417 is 3.8% of average load 0.328379 LDB: TIME 43300.4 LOAD: AVG 0.328379 MAX 0.356668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43300.4 LOAD: AVG 0.328379 MAX 0.356668 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43300.4 LOAD: AVG 0.328379 MAX 0.347515 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43300.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43300.4 PRESSURE: 43161000 -95.492 -110.923 77.7715 -110.923 79.6691 169.739 77.7715 169.739 -188.452 GPRESSURE: 43161000 -98.7716 9.95515 38.7604 -190.366 161.782 121.811 -194.907 318.801 -192.482 PRESSAVG: 43161000 57.0353 -60.1427 2.02623 -60.1427 -25.5795 10.7422 2.02623 10.7422 37.2124 GPRESSAVG: 43161000 57.85 -57.4247 0.882336 -62.6833 -26.6762 10.3845 0.411905 11.0142 37.7522 TIMING: 43161000 CPU: 43298.8, 0.0095913/step Wall: 43298.8, 0.00959131/step, 18.2208 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43161000 1941.0045 10451.0251 6858.8042 93.0506 -81454.1712 701.8526 0.0000 0.0000 24414.5889 -36993.8454 310.2638 -61408.4343 -36819.1003 310.7873 -68.0916 -43.1571 351402.2432 22.8894 22.9753 PRESSURE: 43161500 360.014 382.433 74.8167 382.433 -112.486 121.679 74.8167 121.679 595.136 GPRESSURE: 43161500 468.344 256.518 113.408 301.22 -51.864 91.6449 -96.3365 77.725 480.556 PRESSAVG: 43161500 -17.776 -8.43279 -6.88617 -8.43279 11.2563 20.7877 -6.88617 20.7877 -2.20048 GPRESSAVG: 43161500 -17.4395 -10.6056 -7.24177 -7.79729 11.2871 19.9457 -7.07916 21.1463 -3.64538 TIMING: 43161500 CPU: 43303.6, 0.00959753/step Wall: 43303.6, 0.00959753/step, 18.2313 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43161500 1918.1613 10541.9244 6915.1786 84.3573 -81357.0544 647.8514 0.0000 0.0000 24516.4298 -36733.1515 311.5580 -61249.5813 -36557.5739 310.7569 280.8878 299.0122 351644.3053 -2.9067 -3.2659 PRESSURE: 43162000 46.1137 87.5334 -287.945 87.5334 -415.352 -140.803 -287.945 -140.803 -55.2588 GPRESSURE: 43162000 -22.1302 67.6976 -427.677 -32.1552 -396.049 -234.538 -2.07247 -122.14 48.9565 PRESSAVG: 43162000 88.77 -73.9807 87.1735 -73.9807 -36.755 11.0442 87.1735 11.0442 2.88578 GPRESSAVG: 43162000 87.5996 -77.1851 87.5862 -73.6223 -36.7602 11.3053 89.0627 10.985 1.54006 TIMING: 43162000 CPU: 43308.4, 0.00957401/step Wall: 43308.4, 0.00957401/step, 18.1853 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43162000 1929.8128 10574.6320 6823.1449 91.8440 -81348.8918 564.8906 0.0000 0.0000 24366.2497 -36998.3179 309.6495 -61364.5676 -36812.6533 311.8054 -141.4990 -123.0743 351649.3127 18.3003 17.4598 PRESSURE: 43162500 183.378 -303.894 422.367 -303.894 182.981 334.867 422.367 334.867 95.62 GPRESSURE: 43162500 255.619 -271.379 444.345 -236.055 151.64 311.741 410.103 335.049 123.911 PRESSAVG: 43162500 41.2561 -13.0954 -9.59583 -13.0954 21.2433 -23.3052 -9.59583 -23.3052 -11.9829 GPRESSAVG: 43162500 40.3396 -13.5468 -8.51651 -13.8612 19.7837 -21.8126 -12.2948 -21.7042 -12.1706 TIMING: 43162500 CPU: 43313.1, 0.00953799/step Wall: 43313.1, 0.00953799/step, 18.1156 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43162500 1849.6475 10400.7158 6831.8176 101.6457 -81277.2316 641.9173 0.0000 0.0000 24251.1312 -37200.3564 308.1865 -61451.4876 -37022.5424 309.7330 153.9928 177.0566 351523.7466 16.8388 15.9842 LDB: ============= START OF LOAD BALANCING ============== 43315.3 LDB: ============== END OF LOAD BALANCING =============== 43315.3 LDB: =============== DONE WITH MIGRATION ================ 43315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43315.7 LDB: Largest compute 2570 load 0.041095 is 12.4% of average load 0.330711 LDB: Average compute 0.012472 is 3.8% of average load 0.330711 LDB: TIME 43315.7 LOAD: AVG 0.330711 MAX 0.35072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43315.7 LOAD: AVG 0.330711 MAX 0.35072 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43315.7 LOAD: AVG 0.330711 MAX 0.348975 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43315.7 LDB: =============== DONE WITH MIGRATION ================ 43315.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43163000 -240.257 159.079 50.9846 159.079 -636.226 328.623 50.9846 328.623 504.065 GPRESSURE: 43163000 -330.866 187.938 49.0964 -31.2 -606.185 287.181 27.2889 89.3586 531.662 PRESSAVG: 43163000 24.4328 -6.4755 17.7029 -6.4755 -7.56139 -16.904 17.7029 -16.904 -35.0325 GPRESSAVG: 43163000 24.8122 -5.45083 17.71 -4.96268 -9.34889 -18.2098 18.3909 -16.2482 -34.85 TIMING: 43163000 CPU: 43317.9, 0.00961186/step Wall: 43317.9, 0.00961186/step, 18.2545 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43163000 1923.3140 10427.8820 6894.3542 88.4871 -81379.3445 575.2248 0.0000 0.0000 24408.8671 -37061.2153 310.1911 -61470.0824 -36878.1433 309.4417 -124.1392 -135.1297 351673.7591 -6.0537 -6.4622 PRESSURE: 43163500 397.816 -99.7407 -388.409 -99.7407 -165.521 254.784 -388.409 254.784 -742.906 GPRESSURE: 43163500 357.646 -240.208 -245.647 -125.69 -70.0605 134.872 -296.529 319.663 -710.793 PRESSAVG: 43163500 36.1504 -47.6492 -9.78917 -47.6492 -40.3959 4.00392 -9.78917 4.00392 40.0363 GPRESSAVG: 43163500 35.6433 -48.7672 -9.92182 -48.9468 -39.4882 3.99991 -11.2728 2.92935 40.3985 TIMING: 43163500 CPU: 43322.7, 0.00960399/step Wall: 43322.7, 0.00960399/step, 18.2382 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43163500 1899.0469 10434.3058 6866.8764 83.9423 -81688.2461 846.8923 0.0000 0.0000 24485.5744 -37071.6080 311.1659 -61557.1824 -36891.0143 310.5934 -170.2035 -141.0693 350430.8059 11.9303 12.1845 PRESSURE: 43164000 -343.232 -282.103 -125.624 -282.103 -228.651 -27.0373 -125.624 -27.0373 376.788 GPRESSURE: 43164000 -254.738 -396.578 56.1682 -40.0953 -267.716 -228.916 40.9337 -175.411 359.864 PRESSAVG: 43164000 34.3549 -16.5267 -7.0293 -16.5267 24.729 -49.2063 -7.0293 -49.2063 8.84774 GPRESSAVG: 43164000 34.8011 -15.7824 -6.16873 -16.4851 24.9118 -48.4325 -5.61882 -47.3072 8.81599 TIMING: 43164000 CPU: 43327.5, 0.00960813/step Wall: 43327.5, 0.00960813/step, 18.2448 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43164000 1898.0968 10540.5936 6902.1573 86.3083 -81845.9506 653.4127 0.0000 0.0000 24592.4389 -37172.9428 312.5239 -61765.3817 -37001.6154 309.9533 -65.0316 -54.1967 349175.9783 22.6439 22.8430 LDB: ============= START OF LOAD BALANCING ============== 43330.7 LDB: ============== END OF LOAD BALANCING =============== 43330.7 LDB: =============== DONE WITH MIGRATION ================ 43330.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43331.1 LDB: Largest compute 2522 load 0.041440 is 12.5% of average load 0.330288 LDB: Average compute 0.012466 is 3.8% of average load 0.330288 LDB: TIME 43331.1 LOAD: AVG 0.330288 MAX 0.355462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43331.1 LOAD: AVG 0.330288 MAX 0.355462 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43331.1 LOAD: AVG 0.330288 MAX 0.34975 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43331.1 LDB: =============== DONE WITH MIGRATION ================ 43331.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43164500 -80.4167 3.83789 -181.486 3.83789 -176.972 -288.89 -181.486 -288.89 -507.792 GPRESSURE: 43164500 -73.5009 7.10786 -164.05 -55.3798 -87.4174 -274.594 -40.203 -394.835 -552.797 PRESSAVG: 43164500 8.58479 -44.6072 -38.2486 -44.6072 -30.4995 -2.75425 -38.2486 -2.75425 11.7392 GPRESSAVG: 43164500 8.84974 -45.6531 -39.7907 -44.9382 -30.4723 -0.480538 -38.1769 -2.01632 13.7336 TIMING: 43164500 CPU: 43332.4, 0.00964985/step Wall: 43332.4, 0.00964985/step, 18.3227 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43164500 1915.9185 10457.0849 6815.1517 83.1593 -81451.8265 599.1268 0.0000 0.0000 24375.9546 -37205.4307 309.7728 -61581.3852 -37037.9323 309.9069 -255.0603 -237.9052 350775.4257 -3.3918 -2.6296 PRESSURE: 43165000 -142.89 8.79451 28.1302 8.79451 61.9771 -292.922 28.1302 -292.922 205.449 GPRESSURE: 43165000 -22.3168 -49.2263 -21.6177 72.3403 0.788476 -132.748 -241.628 -247.264 207.398 PRESSAVG: 43165000 71.081 1.92768 -17.1245 1.92768 -26.9853 49.15 -17.1245 49.15 22.7511 GPRESSAVG: 43165000 70.6583 4.81597 -15.0795 2.95496 -26.4768 49.6731 -16.0756 46.8444 22.0391 TIMING: 43165000 CPU: 43337.2, 0.009591/step Wall: 43337.2, 0.009591/step, 18.2096 hours remaining, 3939.058594 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: 43165000 1931.2259 10389.8115 6901.2341 91.1521 -81406.8007 637.9231 0.0000 0.0000 24344.2062 -37111.2478 309.3693 -61455.4541 -36935.7729 310.1493 41.5119 61.9564 349443.7341 22.2823 22.0735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43165000 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: 43165500 24.0257 145.003 50.5228 145.003 -253.054 -219.379 50.5228 -219.379 160.751 GPRESSURE: 43165500 99.7673 129.896 163.281 65.1834 -170.56 -328.327 133.721 -381.319 -29.5041 PRESSAVG: 43165500 55.0112 -44.8855 50.3094 -44.8855 -14.7707 -22.454 50.3094 -22.454 -0.889731 GPRESSAVG: 43165500 54.9346 -45.4379 49.8685 -44.711 -14.9561 -22.3661 50.5348 -23.002 -1.21201 TIMING: 43165500 CPU: 43342, 0.00963891/step Wall: 43342, 0.00963891/step, 18.2992 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43165500 1929.7463 10575.0645 6861.5481 89.6368 -81520.8395 650.3785 0.0000 0.0000 24282.3880 -37132.0772 308.5837 -61414.4652 -36965.9422 310.4302 -22.7590 -33.4324 349101.0419 13.1169 12.9222 LDB: ============= START OF LOAD BALANCING ============== 43346.1 LDB: ============== END OF LOAD BALANCING =============== 43346.1 LDB: =============== DONE WITH MIGRATION ================ 43346.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43346.5 LDB: Largest compute 112 load 0.039917 is 12.1% of average load 0.330371 LDB: Average compute 0.012469 is 3.8% of average load 0.330371 LDB: TIME 43346.5 LOAD: AVG 0.330371 MAX 0.354485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43346.5 LOAD: AVG 0.330371 MAX 0.354485 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43346.5 LOAD: AVG 0.330371 MAX 0.349905 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43346.5 LDB: =============== DONE WITH MIGRATION ================ 43346.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43166000 -8.81023 -94.6285 71.4738 -94.6285 -323.515 80.6766 71.4738 80.6766 -572.85 GPRESSURE: 43166000 43.962 -151.363 75.9783 15.1142 -231.004 80.7605 12.8302 -35.6445 -541.641 PRESSAVG: 43166000 64.8104 -41.5789 65.9523 -41.5789 -61.8298 30.3117 65.9523 30.3117 -3.88667 GPRESSAVG: 43166000 65.9258 -41.8621 66.6675 -41.8565 -61.1799 32.5275 64.5319 30.0971 -3.57147 TIMING: 43166000 CPU: 43346.8, 0.00962668/step Wall: 43346.8, 0.00962668/step, 18.2746 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43166000 1931.1365 10365.6752 6869.1394 89.6655 -81731.9586 718.8696 0.0000 0.0000 24569.1257 -37188.3467 312.2276 -61757.4724 -37001.4189 309.5487 -301.7252 -242.8941 349972.7298 -0.3020 0.3915 PRESSURE: 43166500 -240.863 265.524 -32.8802 265.524 261.308 104.028 -32.8802 104.028 176.676 GPRESSURE: 43166500 -214.913 447.335 -185.75 188.819 240.436 128.973 36.2503 155.531 185.464 PRESSAVG: 43166500 -24.0634 -46.0684 36.8906 -46.0684 19.5623 23.9092 36.8906 23.9092 -9.12817 GPRESSAVG: 43166500 -24.012 -47.6837 35.1929 -46.8177 18.8203 22.1115 34.7666 25.172 -6.90596 TIMING: 43166500 CPU: 43351.6, 0.00958334/step Wall: 43351.6, 0.00958333/step, 18.191 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43166500 1887.8510 10405.1023 6924.8834 90.9260 -81710.7783 821.0695 0.0000 0.0000 24526.4016 -37054.5445 311.6847 -61580.9461 -36879.7591 309.8454 65.7069 70.3290 350570.3305 -4.5431 -4.0325 PRESSURE: 43167000 -484.629 -76.671 29.204 -76.671 178.002 89.7644 29.204 89.7644 -424.672 GPRESSURE: 43167000 -514.438 -93.3818 122.336 70.9476 209.732 255.286 11.6209 274.916 -304.357 PRESSAVG: 43167000 -26.1304 -19.8996 7.21575 -19.8996 37.847 11.0468 7.21575 11.0468 0.351277 GPRESSAVG: 43167000 -25.7627 -19.002 6.84265 -18.7066 37.31 11.9362 7.36122 10.845 -0.588344 TIMING: 43167000 CPU: 43356.4, 0.00959166/step Wall: 43356.4, 0.00959166/step, 18.2055 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43167000 1930.2961 10454.2523 6845.6548 74.7162 -81337.9538 570.4954 0.0000 0.0000 24293.6428 -37168.8962 308.7268 -61462.5390 -36995.9994 310.0744 -243.7664 -203.0209 351405.4307 4.0226 3.6530 LDB: ============= START OF LOAD BALANCING ============== 43361.4 LDB: ============== END OF LOAD BALANCING =============== 43361.4 LDB: =============== DONE WITH MIGRATION ================ 43361.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43361.8 LDB: Largest compute 2560 load 0.042609 is 12.9% of average load 0.330122 LDB: Average compute 0.012441 is 3.8% of average load 0.330122 LDB: TIME 43361.8 LOAD: AVG 0.330122 MAX 0.357642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43361.8 LOAD: AVG 0.330122 MAX 0.357642 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43361.8 LOAD: AVG 0.330122 MAX 0.349577 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43361.8 LDB: =============== DONE WITH MIGRATION ================ 43361.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43167500 711.129 65.4657 116.489 65.4657 417.733 11.3401 116.489 11.3401 354.472 GPRESSURE: 43167500 645.621 94.1246 -17.7997 16.4072 507.568 1.33533 147.201 -47.9466 339.372 PRESSAVG: 43167500 3.14896 -61.0012 35.8012 -61.0012 35.9344 -25.485 35.8012 -25.485 -5.5125 GPRESSAVG: 43167500 3.40457 -62.5167 37.2017 -61.5117 36.5288 -25.7568 34.8475 -24.7801 -5.48136 TIMING: 43167500 CPU: 43361.1, 0.00955494/step Wall: 43361.1, 0.00955494/step, 18.1345 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43167500 1908.4412 10420.1131 6861.3524 88.9970 -81406.5347 796.3270 0.0000 0.0000 24327.9895 -37003.3146 309.1633 -61331.3041 -36837.6861 310.3325 494.4449 497.5204 350398.1290 11.1903 11.4840 PRESSURE: 43168000 -585.628 137.885 77.6754 137.885 -173.42 33.7826 77.6754 33.7826 -220.465 GPRESSURE: 43168000 -552.864 230.879 101.691 -49.4128 -169.856 4.69605 -95.8293 5.4907 -204.985 PRESSAVG: 43168000 18.4422 6.3836 27.1892 6.3836 -62.521 11.297 27.1892 11.297 -19.865 GPRESSAVG: 43168000 18.8115 5.0925 24.8569 6.55137 -61.4234 9.04079 27.8915 11.9589 -19.24 TIMING: 43168000 CPU: 43365.9, 0.00956442/step Wall: 43365.9, 0.00956442/step, 18.1512 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43168000 1991.6147 10429.5232 6916.1693 91.4187 -81474.2470 510.6316 0.0000 0.0000 24421.9784 -37112.9112 310.3577 -61534.8896 -36933.0705 310.3224 -326.5042 -309.2350 350640.4426 -21.3146 -20.6173 PRESSURE: 43168500 140.075 -173.989 220.19 -173.989 211.886 -393.64 220.19 -393.64 54.4946 GPRESSURE: 43168500 127.11 -31.3393 202.863 20.615 86.7581 -302.336 41.4497 -417.385 207.404 PRESSAVG: 43168500 2.68485 -33.6862 18.3306 -33.6862 65.4789 33.04 18.3306 33.04 31.0227 GPRESSAVG: 43168500 2.16007 -33.5939 18.8021 -35.0498 64.9141 33.1568 18.5293 32.5484 31.0797 TIMING: 43168500 CPU: 43370.7, 0.00957616/step Wall: 43370.7, 0.00957617/step, 18.1721 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43168500 1904.9761 10400.5805 6936.8231 94.6385 -81631.1370 735.8895 0.0000 0.0000 24507.8388 -37050.3904 311.4488 -61558.2292 -36871.6119 310.4937 135.4852 140.4241 349601.2173 33.0621 32.7180 LDB: ============= START OF LOAD BALANCING ============== 43376.7 LDB: ============== END OF LOAD BALANCING =============== 43376.7 LDB: =============== DONE WITH MIGRATION ================ 43376.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43377.1 LDB: Largest compute 95 load 0.041945 is 12.8% of average load 0.328858 LDB: Average compute 0.012432 is 3.8% of average load 0.328858 LDB: TIME 43377.1 LOAD: AVG 0.328858 MAX 0.359056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43377.1 LOAD: AVG 0.328858 MAX 0.359056 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43377.1 LOAD: AVG 0.328858 MAX 0.348062 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43377.1 LDB: =============== DONE WITH MIGRATION ================ 43377.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43169000 486.022 353.942 -217.109 353.942 -250.912 -57.503 -217.109 -57.503 631.251 GPRESSURE: 43169000 444.008 258.4 -74.3298 274.24 -74.7274 -46.8181 -52.2131 6.37379 503.561 PRESSAVG: 43169000 -7.19338 -33.0176 -4.72491 -33.0176 -19.603 71.6949 -4.72491 71.6949 -13.731 GPRESSAVG: 43169000 -9.17461 -33.3746 -4.32674 -30.9231 -18.3337 70.8001 -5.23332 71.5631 -15.57 TIMING: 43169000 CPU: 43375.5, 0.00961567/step Wall: 43375.5, 0.00961567/step, 18.2457 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43169000 1920.0279 10473.9629 6848.3041 94.6147 -81471.3565 785.2757 0.0000 0.0000 24441.9201 -36907.2511 310.6111 -61349.1712 -36725.0417 310.9175 288.7872 290.9474 351338.6690 -13.5091 -14.3594 PRESSURE: 43169500 -109.116 -204.456 -245.977 -204.456 264.486 -637.944 -245.977 -637.944 186.739 GPRESSURE: 43169500 -161.807 -303.112 -240.612 -217.744 240.247 -503.126 -187.091 -291.749 280.92 PRESSAVG: 43169500 37.1998 -61.5887 -12.9767 -61.5887 -74.8264 29.0521 -12.9767 29.0521 1.17975 GPRESSAVG: 43169500 35.89 -62.4004 -12.8648 -62.7179 -76.5645 28.649 -12.2814 28.8784 1.79365 TIMING: 43169500 CPU: 43380.3, 0.00957283/step Wall: 43380.3, 0.00957282/step, 18.1631 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43169500 1938.7606 10404.5972 6884.4537 89.5743 -81431.8267 740.0087 0.0000 0.0000 24196.3639 -37178.0682 307.4905 -61374.4321 -37007.8370 311.0282 114.0364 119.7867 351208.4779 -12.1489 -12.9603 PRESSURE: 43170000 -75.0371 -245.813 176.797 -245.813 231.105 158.33 176.797 158.33 -293.465 GPRESSURE: 43170000 -150.725 -267.406 214.822 -219.16 141.623 129.969 222.085 205.011 -57.5365 PRESSAVG: 43170000 -9.49265 -48.9492 33.9579 -48.9492 10.7614 4.68852 33.9579 4.68852 2.9242 GPRESSAVG: 43170000 -8.61002 -49.1216 34.1858 -48.0512 11.3411 4.7709 33.0856 5.35116 2.57284 TIMING: 43170000 CPU: 43385.1, 0.00960131/step Wall: 43385.1, 0.00960131/step, 18.2158 hours remaining, 3939.058594 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: 43170000 1950.0374 10421.9622 6830.5997 87.3577 -81133.1526 338.9889 0.0000 0.0000 24539.8924 -36964.3144 311.8561 -61504.2068 -36784.9681 310.6061 -45.7989 -22.2129 350767.3881 1.3977 1.7680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43170000 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: 43170500 -109.15 -253.032 184.847 -253.032 459.712 -238.764 184.847 -238.764 86.2528 GPRESSURE: 43170500 -73.8989 -103.458 98.9998 -354.767 485.679 -169.165 116.401 -224.91 31.7099 PRESSAVG: 43170500 -25.1191 -28.7188 5.06258 -28.7188 20.1221 10.6143 5.06258 10.6143 14.8527 GPRESSAVG: 43170500 -25.9165 -26.7795 5.70237 -28.0168 18.9587 9.55202 5.00901 11.6324 13.8498 TIMING: 43170500 CPU: 43389.9, 0.00965106/step Wall: 43389.9, 0.00965107/step, 18.3089 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43170500 1917.9433 10488.3007 6815.1300 76.8827 -81549.8410 810.3289 0.0000 0.0000 24510.4150 -36930.8405 311.4815 -61441.2555 -36749.1356 310.7722 145.6051 147.8299 350313.7715 3.2852 2.2973 LDB: ============= START OF LOAD BALANCING ============== 43392.1 LDB: ============== END OF LOAD BALANCING =============== 43392.1 LDB: =============== DONE WITH MIGRATION ================ 43392.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43392.5 LDB: Largest compute 111 load 0.040019 is 12.1% of average load 0.329937 LDB: Average compute 0.012477 is 3.8% of average load 0.329937 LDB: TIME 43392.5 LOAD: AVG 0.329937 MAX 0.356895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43392.5 LOAD: AVG 0.329937 MAX 0.356895 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43392.5 LOAD: AVG 0.329937 MAX 0.347821 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43392.5 LDB: =============== DONE WITH MIGRATION ================ 43392.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43171000 146.276 -52.0082 -76.9789 -52.0082 -94.2065 40.2445 -76.9789 40.2445 -276.169 GPRESSURE: 43171000 59.143 -66.2661 -36.4536 80.8589 25.6242 129.065 19.6181 194.267 -135.862 PRESSAVG: 43171000 15.3625 19.557 -30.3347 19.557 63.3398 60.6715 -30.3347 60.6715 1.85834 GPRESSAVG: 43171000 15.4385 19.8844 -30.3162 19.0946 62.2977 60.846 -30.4258 57.6045 2.10541 TIMING: 43171000 CPU: 43394.7, 0.00956314/step Wall: 43394.7, 0.00956314/step, 18.1407 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43171000 1928.1619 10615.5888 6835.5388 92.2144 -80935.3058 471.2341 0.0000 0.0000 24245.3368 -36747.2310 308.1129 -60992.5678 -36566.8500 310.9219 -74.6996 -17.0315 350951.3654 26.8536 26.6138 PRESSURE: 43171500 -397.207 434.49 -138.336 434.49 -355.247 -333.622 -138.336 -333.622 251.231 GPRESSURE: 43171500 -356.172 426.183 -79.0253 359.701 -248.709 -288.875 -49.0502 -135.481 153.764 PRESSAVG: 43171500 -21.0427 -15.5491 -15.0293 -15.5491 -20.2538 -26.3445 -15.0293 -26.3445 12.0214 GPRESSAVG: 43171500 -21.6259 -15.3532 -15.3357 -14.4485 -19.8357 -28.6991 -14.4171 -27.3012 13.5182 TIMING: 43171500 CPU: 43399.5, 0.00960139/step Wall: 43399.5, 0.00960138/step, 18.212 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43171500 1882.9701 10457.7583 6799.4555 89.6242 -81171.9338 544.7612 0.0000 0.0000 24488.2183 -36909.1463 311.1995 -61397.3645 -36727.5039 311.0379 -167.0744 -150.3722 350767.9760 -9.7584 -9.3145 PRESSURE: 43172000 97.4693 108.758 139.513 108.758 -33.2826 89.2076 139.513 89.2076 272.257 GPRESSURE: 43172000 105.607 160.241 71.7741 128.094 102.948 46.8209 66.6804 -184.907 209.153 PRESSAVG: 43172000 -16.8793 -48.324 13.4487 -48.324 -33.9492 28.4668 13.4487 28.4668 2.65767 GPRESSAVG: 43172000 -17.2632 -48.5796 13.0307 -46.6431 -32.1607 29.849 11.9414 27.845 2.41136 TIMING: 43172000 CPU: 43404.3, 0.00963523/step Wall: 43404.3, 0.00963523/step, 18.2748 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43172000 1893.5722 10496.2896 6896.4274 101.8376 -81445.6847 734.9422 0.0000 0.0000 24530.1810 -36792.4347 311.7327 -61322.6157 -36603.6205 311.7579 112.1478 139.2361 349596.5503 -16.0569 -15.6708 LDB: ============= START OF LOAD BALANCING ============== 43407.5 LDB: ============== END OF LOAD BALANCING =============== 43407.5 LDB: =============== DONE WITH MIGRATION ================ 43407.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43407.9 LDB: Largest compute 2653 load 0.041975 is 12.7% of average load 0.330125 LDB: Average compute 0.012447 is 3.8% of average load 0.330125 LDB: TIME 43407.9 LOAD: AVG 0.330125 MAX 0.356392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43407.9 LOAD: AVG 0.330125 MAX 0.356392 PROXIES: TOTAL 1083 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43407.9 LOAD: AVG 0.330125 MAX 0.349699 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43407.9 LDB: =============== DONE WITH MIGRATION ================ 43407.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43172500 252.686 -143.427 248.232 -143.427 220.808 189.085 248.232 189.085 70.1407 GPRESSURE: 43172500 445.498 5.70642 429.52 -173.91 189.128 207.176 222.691 112.139 -20.6836 PRESSAVG: 43172500 6.85758 -2.90589 14.6162 -2.90589 70.3901 26.7678 14.6162 26.7678 -8.6387 GPRESSAVG: 43172500 8.58323 -3.22525 15.6684 -2.77261 69.7401 26.8516 15.2304 27.9385 -8.73941 TIMING: 43172500 CPU: 43409.2, 0.00969184/step Wall: 43409.2, 0.00969184/step, 18.3808 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43172500 1928.3420 10457.4764 6932.4764 86.8868 -81237.6797 582.8085 0.0000 0.0000 24716.4106 -36533.2790 314.0994 -61249.6897 -36345.8383 312.0012 181.2114 204.6475 348414.2164 22.8697 23.1946 PRESSURE: 43173000 351.499 -94.2158 148.834 -94.2158 427.301 -17.6184 148.834 -17.6184 548.487 GPRESSURE: 43173000 299.956 -101.092 265.992 -80.2174 533.829 -82.3064 125.411 120.368 522.556 PRESSAVG: 43173000 -35.5925 76.8069 -23.2712 76.8069 28.8674 19.9286 -23.2712 19.9286 -9.77325 GPRESSAVG: 43173000 -33.7709 75.1632 -24.3494 76.8069 28.4101 19.5274 -25.0755 17.5742 -11.5558 TIMING: 43173000 CPU: 43414, 0.00963818/step Wall: 43414, 0.00963818/step, 18.2777 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43173000 1898.0068 10394.1409 6898.3341 100.5567 -81299.0179 560.4721 0.0000 0.0000 24667.2054 -36780.3018 313.4741 -61447.5072 -36597.7113 312.2232 442.4290 452.1136 348598.9036 -5.4995 -5.6389 PRESSURE: 43173500 411.051 -75.385 185.578 -75.385 37.3847 36.9094 185.578 36.9094 757.672 GPRESSURE: 43173500 510.692 95.5906 169.237 -155.188 39.6965 93.4202 -23.1869 163.41 745.787 PRESSAVG: 43173500 23.2723 63.5244 26.2191 63.5244 -48.237 32.6021 26.2191 32.6021 1.80524 GPRESSAVG: 43173500 24.3336 62.491 27.3712 64.1228 -46.7348 33.9225 26.2375 32.3985 1.6079 TIMING: 43173500 CPU: 43418.8, 0.00958963/step Wall: 43418.8, 0.00958963/step, 18.1843 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43173500 1845.3083 10433.4203 6883.0847 91.3723 -81418.4588 770.8816 0.0000 0.0000 24359.6141 -37034.7776 309.5651 -61394.3917 -36848.1575 311.3681 402.0360 432.0586 349564.5714 -7.7198 -6.9311 LDB: ============= START OF LOAD BALANCING ============== 43422.9 LDB: ============== END OF LOAD BALANCING =============== 43422.9 LDB: =============== DONE WITH MIGRATION ================ 43422.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43423.3 LDB: Largest compute 166 load 0.040883 is 12.4% of average load 0.330145 LDB: Average compute 0.012467 is 3.8% of average load 0.330145 LDB: TIME 43423.3 LOAD: AVG 0.330145 MAX 0.357546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43423.3 LOAD: AVG 0.330145 MAX 0.357546 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43423.3 LOAD: AVG 0.330145 MAX 0.349628 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43423.3 LDB: =============== DONE WITH MIGRATION ================ 43423.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43174000 116.588 -77.9563 -250.722 -77.9563 43.5821 81.9956 -250.722 81.9956 771.849 GPRESSURE: 43174000 148.452 -124.718 -178.497 78.1378 127.357 -77.6581 -317.651 -73.2387 650.645 PRESSAVG: 43174000 -27.0088 52.7385 -29.3166 52.7385 -58.5305 -17.198 -29.3166 -17.198 4.7236 GPRESSAVG: 43174000 -25.536 51.787 -29.042 52.4371 -58.3189 -17.939 -28.1355 -16.6576 4.39491 TIMING: 43174000 CPU: 43423.6, 0.00960809/step Wall: 43423.6, 0.00960809/step, 18.218 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43174000 1894.5478 10373.9892 6897.6551 95.0409 -81545.5563 875.8081 0.0000 0.0000 24334.6689 -37073.8463 309.2481 -61408.5152 -36903.1126 310.2089 310.6731 308.8177 350974.2067 -26.9386 -26.4867 PRESSURE: 43174500 119.778 87.131 134.725 87.131 -224.563 128.316 134.725 128.316 42.469 GPRESSURE: 43174500 59.4827 117.134 159.988 199.482 -216.048 255.443 277.039 64.1749 98.9477 PRESSAVG: 43174500 -6.42078 53.2334 -84.786 53.2334 -33.8308 7.42524 -84.786 7.42524 -12.0786 GPRESSAVG: 43174500 -6.23566 53.0554 -85.7239 52.8886 -33.2055 8.7808 -85.3121 9.13188 -10.6831 TIMING: 43174500 CPU: 43428.4, 0.00960684/step Wall: 43428.4, 0.00960684/step, 18.2143 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43174500 1900.1251 10403.8273 6941.1851 81.9698 -81223.8212 583.3657 0.0000 0.0000 24468.4478 -36844.9005 310.9482 -61313.3483 -36665.7480 310.7984 -20.7720 -19.2060 350718.1362 -17.4434 -16.7081 PRESSURE: 43175000 -293.127 198.528 -87.7247 198.528 -298.385 249.69 -87.7247 249.69 -393.584 GPRESSURE: 43175000 -314.15 -18.3582 -174.195 188.064 -199.124 219.518 132.733 186.825 -406.208 PRESSAVG: 43175000 -19.842 16.4105 -53.7633 16.4105 2.8815 -14.3297 -53.7633 -14.3297 -13.9089 GPRESSAVG: 43175000 -19.0111 15.6148 -54.3779 18.5159 3.92068 -16.9388 -52.0675 -11.7164 -14.8885 TIMING: 43175000 CPU: 43433.2, 0.0096279/step Wall: 43433.2, 0.0096279/step, 18.2529 hours remaining, 3939.058594 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: 43175000 1920.7763 10488.9685 6886.5094 80.4054 -81353.3068 679.6919 0.0000 0.0000 24370.4873 -36926.4680 309.7033 -61296.9554 -36752.7530 309.9518 -328.3657 -306.4939 350501.7119 -10.2898 -9.9930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43175000 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 LDB: ============= START OF LOAD BALANCING ============== 43438.3 LDB: ============== END OF LOAD BALANCING =============== 43438.3 LDB: =============== DONE WITH MIGRATION ================ 43438.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43438.7 LDB: Largest compute 95 load 0.041737 is 12.6% of average load 0.330805 LDB: Average compute 0.012455 is 3.8% of average load 0.330805 LDB: TIME 43438.7 LOAD: AVG 0.330805 MAX 0.355528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43438.7 LOAD: AVG 0.330805 MAX 0.355528 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43438.7 LOAD: AVG 0.330805 MAX 0.349531 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43438.7 LDB: =============== DONE WITH MIGRATION ================ 43438.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43175500 345.872 -109.49 -225.183 -109.49 -55.5615 133.216 -225.183 133.216 391.863 GPRESSURE: 43175500 408.465 -132.797 5.20958 -70.8782 -22.8619 104.507 25.1349 105.171 326.882 PRESSAVG: 43175500 -65.8156 -13.7206 -14.9635 -13.7206 12.0002 -58.3742 -14.9635 -58.3742 -29.2232 GPRESSAVG: 43175500 -64.2329 -12.6438 -15.4595 -14.0371 10.6775 -57.2047 -17.0335 -60.4561 -30.1315 TIMING: 43175500 CPU: 43438.1, 0.00967136/step Wall: 43438.1, 0.00967136/step, 18.3339 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43175500 1941.9789 10457.1824 6898.2742 99.9116 -81324.4181 710.3124 0.0000 0.0000 24441.2266 -36775.5322 310.6023 -61216.7587 -36600.2146 310.1647 227.3912 237.4952 350067.2483 -27.6795 -27.8957 PRESSURE: 43176000 -50.9804 -237.248 0.426724 -237.248 -75.6788 212.801 0.426724 212.801 -632.339 GPRESSURE: 43176000 -4.05119 -231.262 -214.907 -116.642 -187.64 261.294 -78.2306 140.392 -496.845 PRESSAVG: 43176000 3.00268 -7.70092 6.40503 -7.70092 -12.8104 -55.1003 6.40503 -55.1003 -22.4265 GPRESSAVG: 43176000 1.55786 -6.41066 6.12182 -4.66887 -14.4332 -56.0036 6.29204 -56.9994 -22.2212 TIMING: 43176000 CPU: 43442.9, 0.00961494/step Wall: 43442.9, 0.00961494/step, 18.2257 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43176000 1886.8816 10450.2696 6843.9716 81.5497 -81140.1464 562.4644 0.0000 0.0000 24549.8014 -36765.2081 311.9821 -61315.0095 -36585.7155 311.0509 -252.9995 -229.5119 351352.4688 -10.7448 -11.6989 PRESSURE: 43176500 323.284 -17.5085 -31.27 -17.5085 757.192 -49.065 -31.27 -49.065 -52.0321 GPRESSURE: 43176500 487.68 -216.905 81.3287 -3.17057 646.909 -93.9617 -174.232 -57.3836 -88.8279 PRESSAVG: 43176500 -23.7614 -39.254 -13.0243 -39.254 7.65043 18.9488 -13.0243 18.9488 20.2789 GPRESSAVG: 43176500 -22.1803 -40.4803 -10.7668 -38.8713 9.34234 18.2138 -12.017 21.7103 18.9722 TIMING: 43176500 CPU: 43447.7, 0.00960724/step Wall: 43447.7, 0.00960724/step, 18.2097 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43176500 1899.2871 10376.4881 6903.1697 80.5581 -81550.6046 794.9401 0.0000 0.0000 24332.1662 -37163.9954 309.2163 -61496.1615 -36995.4486 310.4876 342.8146 348.5870 349443.9262 1.3893 2.0447 LDB: ============= START OF LOAD BALANCING ============== 43453.7 LDB: ============== END OF LOAD BALANCING =============== 43453.7 LDB: =============== DONE WITH MIGRATION ================ 43453.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43454.1 LDB: Largest compute 2514 load 0.040825 is 12.4% of average load 0.329997 LDB: Average compute 0.012437 is 3.8% of average load 0.329997 LDB: TIME 43454.1 LOAD: AVG 0.329997 MAX 0.3601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43454.1 LOAD: AVG 0.329997 MAX 0.3601 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43454.1 LOAD: AVG 0.329997 MAX 0.349435 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43454.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43454.1 PRESSURE: 43177000 -395.566 -254.449 -153.044 -254.449 75.8796 17.7543 -153.044 17.7543 69.5394 GPRESSURE: 43177000 -429.067 -168.769 -6.36457 -259.133 201.752 -56.2005 -169.646 3.29297 -33.9631 PRESSAVG: 43177000 15.5602 -20.2817 0.468245 -20.2817 -9.4723 2.95684 0.468245 2.95684 -15.0754 GPRESSAVG: 43177000 13.4818 -19.2968 -1.20408 -20.9013 -9.799 4.51194 0.469233 2.36242 -15.3902 TIMING: 43177000 CPU: 43452.5, 0.00966937/step Wall: 43452.5, 0.00966937/step, 18.3261 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43177000 1860.1816 10596.9196 6887.7610 98.7874 -81369.3727 575.8661 0.0000 0.0000 24197.1180 -37152.7391 307.5001 -61349.8570 -36983.5870 308.6811 -83.3824 -87.0927 349946.2605 -2.9958 -3.9025 PRESSURE: 43177500 -353.395 19.55 -27.1829 19.55 -387.927 160.223 -27.1829 160.223 -513.058 GPRESSURE: 43177500 -388.817 -183.003 3.53588 56.8165 -271.923 44.2627 -145.4 258.382 -526.195 PRESSAVG: 43177500 -71.1402 -26.6269 -2.87451 -26.6269 103.82 5.44218 -2.87451 5.44218 -10.6072 GPRESSAVG: 43177500 -71.7585 -24.6813 -2.93476 -25.8122 101.859 4.55216 -0.75069 4.11765 -11.151 TIMING: 43177500 CPU: 43457.3, 0.00964642/step Wall: 43457.3, 0.00964642/step, 18.2813 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43177500 1920.0148 10448.9985 6847.6088 94.7369 -81506.1773 587.1476 0.0000 0.0000 24087.7938 -37519.8769 306.1108 -61607.6707 -37342.3598 309.4581 -418.1267 -395.6450 350421.1731 7.3575 6.3165 PRESSURE: 43178000 -183.877 -53.6807 24.4916 -53.6807 -562.76 -12.5987 24.4916 -12.5987 -619.996 GPRESSURE: 43178000 -172.984 -152.206 101.579 40.0567 -366.818 67.8468 -30.233 -69.3775 -695.798 PRESSAVG: 43178000 -12.9662 10.9359 -6.29094 10.9359 41.7211 24.3772 -6.29094 24.3772 3.21802 GPRESSAVG: 43178000 -12.5881 10.8208 -6.82489 12.1995 40.9803 27.6697 -8.29487 24.8922 1.71115 TIMING: 43178000 CPU: 43462.1, 0.00962747/step Wall: 43462.1, 0.00962747/step, 18.2441 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43178000 1923.1450 10304.0096 6837.3709 93.8492 -81278.2862 488.7494 0.0000 0.0000 24184.9193 -37446.2427 307.3451 -61631.1620 -37274.4947 308.1041 -455.5444 -411.8668 349945.2786 10.6576 10.0344 PRESSURE: 43178500 -257.797 111.033 180.443 111.033 203.604 -39.3895 180.443 -39.3895 199.863 GPRESSURE: 43178500 -217.267 -68.2764 287.045 79.9443 185.927 7.92375 219.168 41.5696 211.479 PRESSAVG: 43178500 -18.5547 -20.8932 -26.123 -20.8932 -13.5915 45.1232 -26.123 45.1232 17.8007 GPRESSAVG: 43178500 -17.6495 -22.9232 -27.2215 -24.7794 -12.7438 43.5797 -23.5784 47.6693 18.4188 TIMING: 43178500 CPU: 43466.9, 0.00960117/step Wall: 43466.9, 0.00960117/step, 18.1929 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43178500 1878.8096 10484.4187 6851.6626 87.7328 -81613.8049 575.3322 0.0000 0.0000 24718.5900 -37017.2590 314.1271 -61735.8490 -36837.4493 309.1323 48.5568 60.0462 348094.8531 -4.7818 -3.9915 LDB: ============= START OF LOAD BALANCING ============== 43469.1 LDB: ============== END OF LOAD BALANCING =============== 43469.1 LDB: =============== DONE WITH MIGRATION ================ 43469.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43469.5 LDB: Largest compute 2514 load 0.041983 is 12.7% of average load 0.330704 LDB: Average compute 0.012529 is 3.8% of average load 0.330704 LDB: TIME 43469.5 LOAD: AVG 0.330704 MAX 0.361389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43469.5 LOAD: AVG 0.330704 MAX 0.361389 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43469.5 LOAD: AVG 0.330704 MAX 0.350015 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43469.5 LDB: =============== DONE WITH MIGRATION ================ 43469.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43179000 41.7816 -89.7622 181.36 -89.7622 397.429 88.17 181.36 88.17 271.021 GPRESSURE: 43179000 -27.4908 75.5681 153.84 -252.871 513.455 119.141 163.862 165.9 288.119 PRESSAVG: 43179000 8.21576 -19.4533 -26.2674 -19.4533 -30.8927 39.502 -26.2674 39.502 -14.9956 GPRESSAVG: 43179000 7.53474 -17.1376 -24.4732 -20.141 -28.0525 38.8578 -27.9495 38.4637 -15.1663 TIMING: 43179000 CPU: 43471.8, 0.00963877/step Wall: 43471.8, 0.00963878/step, 18.2628 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43179000 1941.3165 10560.7467 6840.1222 79.8032 -81584.8864 826.2340 0.0000 0.0000 24390.0435 -36946.6203 309.9518 -61336.6638 -36772.4563 310.8711 236.7440 258.0277 349203.2814 -12.5575 -11.8947 PRESSURE: 43179500 -82.8089 163.5 41.698 163.5 -163.174 11.796 41.698 11.796 -13.986 GPRESSURE: 43179500 -5.88404 -128.307 62.2721 105.681 -228.072 62.6959 -42.4652 -116.802 44.8338 PRESSAVG: 43179500 -46.9743 -0.206611 -37.6136 -0.206611 -8.54714 53.2671 -37.6136 53.2671 6.85967 GPRESSAVG: 43179500 -45.7828 -3.36286 -38.9437 0.0667262 -8.23304 55.3469 -39.2737 52.5322 5.93663 TIMING: 43179500 CPU: 43476.6, 0.00959699/step Wall: 43476.6, 0.00959699/step, 18.1823 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43179500 1929.2899 10497.1731 6916.2400 73.0245 -81451.7722 536.1650 0.0000 0.0000 24463.3754 -37036.5043 310.8838 -61499.8797 -36860.3146 310.5609 -86.6563 -63.0406 350045.4625 -16.2206 -16.0264 PRESSURE: 43180000 219.832 -217.015 -236.66 -217.015 87.965 272.579 -236.66 272.579 241.924 GPRESSURE: 43180000 216.437 -393.595 -231.412 -57.0528 151.99 356.526 -220.042 146.277 242.2 PRESSAVG: 43180000 -7.58807 -33.5884 -24.6718 -33.5884 17.6137 5.64744 -24.6718 5.64744 -19.6383 GPRESSAVG: 43180000 -8.68382 -32.997 -23.2077 -33.4567 17.9022 4.67905 -26.9131 6.30067 -18.7478 TIMING: 43180000 CPU: 43481.4, 0.00960214/step Wall: 43481.4, 0.00960214/step, 18.1907 hours remaining, 3939.058594 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: 43180000 1883.8879 10458.3342 6906.5417 99.3364 -81550.7013 810.8948 0.0000 0.0000 24419.9584 -36971.7479 310.3320 -61391.7063 -36796.7564 311.0849 183.2405 203.5426 350901.8849 -3.2042 -3.1765 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 ============== 43484.6 LDB: ============== END OF LOAD BALANCING =============== 43484.6 LDB: =============== DONE WITH MIGRATION ================ 43484.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43485 LDB: Largest compute 2557 load 0.040804 is 12.3% of average load 0.331469 LDB: Average compute 0.012475 is 3.8% of average load 0.331469 LDB: TIME 43485 LOAD: AVG 0.331469 MAX 0.358351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43485 LOAD: AVG 0.331469 MAX 0.358351 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43485 LOAD: AVG 0.331469 MAX 0.349584 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43485 LDB: =============== DONE WITH MIGRATION ================ 43485 Info: useSync: 1 useProxySync: 0 PRESSURE: 43180500 79.5828 99.1587 -25.8184 99.1587 261.607 294.076 -25.8184 294.076 -196.548 GPRESSURE: 43180500 229.184 58.6425 -211.719 312.614 259.777 273.367 -101.989 64.6289 -195.754 PRESSAVG: 43180500 -41.7478 10.5999 -37.0836 10.5999 30.6236 -12.2717 -37.0836 -12.2717 -38.1213 GPRESSAVG: 43180500 -40.446 10.9247 -36.5765 9.44168 29.1077 -11.7557 -36.8342 -14.6946 -36.6364 TIMING: 43180500 CPU: 43486.2, 0.00977241/step Wall: 43486.2, 0.00977241/step, 18.5119 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43180500 1908.0331 10410.9625 6874.5292 78.3113 -81276.7979 428.5132 0.0000 0.0000 24340.1271 -37236.3216 309.3175 -61576.4487 -37055.5308 309.7167 48.2140 97.7356 348572.7546 -16.4152 -15.9916 PRESSURE: 43181000 131.263 115.694 276.328 115.694 656.082 -163.681 276.328 -163.681 -23.8142 GPRESSURE: 43181000 229.447 39.2382 292.355 128.493 581.816 -230.599 202.422 -120.27 79.0868 PRESSAVG: 43181000 -63.587 -64.3747 -28.8177 -64.3747 25.8862 -32.8637 -28.8177 -32.8637 -9.47401 GPRESSAVG: 43181000 -63.4692 -63.8401 -27.1757 -63.972 23.9545 -32.7288 -30.8532 -30.8492 -9.13594 TIMING: 43181000 CPU: 43491, 0.00960027/step Wall: 43491, 0.00960027/step, 18.1845 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43181000 1864.9801 10388.4521 6915.4409 97.7954 -82002.5208 886.0638 0.0000 0.0000 24571.7895 -37277.9990 312.2615 -61849.7885 -37107.4214 309.1668 254.5105 296.7831 349381.0739 -15.7249 -16.2169 PRESSURE: 43181500 -178.188 -79.2754 -80.2245 -79.2754 121.225 73.5043 -80.2245 73.5043 -277.455 GPRESSURE: 43181500 -49.3549 10.9438 -129.389 -86.9612 104.694 238.841 -130.414 62.0462 -292.98 PRESSAVG: 43181500 -6.60994 23.8462 -39.0742 23.8462 60.0668 -0.864249 -39.0742 -0.864249 4.7329 GPRESSAVG: 43181500 -5.2091 22.4591 -38.2074 23.7721 57.9894 -0.531025 -39.5789 -3.97433 4.60693 TIMING: 43181500 CPU: 43495.8, 0.00959604/step Wall: 43495.8, 0.00959604/step, 18.1752 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43181500 1897.7450 10450.7685 6852.7237 87.5053 -81945.2705 875.9301 0.0000 0.0000 24308.8913 -37471.7066 308.9206 -61780.5979 -37296.7365 309.8133 -111.4727 -79.2136 349859.5412 19.3966 19.1291 LDB: ============= START OF LOAD BALANCING ============== 43500 LDB: ============== END OF LOAD BALANCING =============== 43500 LDB: =============== DONE WITH MIGRATION ================ 43500 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43500.3 LDB: Largest compute 166 load 0.041540 is 12.6% of average load 0.330005 LDB: Average compute 0.012454 is 3.8% of average load 0.330005 LDB: TIME 43500.3 LOAD: AVG 0.330005 MAX 0.356686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43500.3 LOAD: AVG 0.330005 MAX 0.356686 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43500.3 LOAD: AVG 0.330005 MAX 0.349167 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43500.4 LDB: =============== DONE WITH MIGRATION ================ 43500.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43182000 -342.773 -37.2103 -171.474 -37.2103 147.464 298.611 -171.474 298.611 363.046 GPRESSURE: 43182000 -226.272 -84.9897 -194.537 7.10688 109.427 226.243 -181.201 228.455 331.357 PRESSAVG: 43182000 -27.9889 -16.2536 -42.1327 -16.2536 17.1572 -1.17824 -42.1327 -1.17824 -0.0486746 GPRESSAVG: 43182000 -29.2484 -16.05 -40.4725 -16.387 17.9175 -2.71672 -41.5201 0.499336 -0.605339 TIMING: 43182000 CPU: 43500.7, 0.00967268/step Wall: 43500.7, 0.00967268/step, 18.319 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43182000 1874.5813 10358.0417 6898.8848 77.3482 -81400.8492 594.2555 0.0000 0.0000 24336.3547 -37261.3830 309.2696 -61597.7377 -37083.5762 308.7735 55.9123 71.5040 349420.4276 -3.6268 -3.9787 PRESSURE: 43182500 -281.611 -6.04137 -138.402 -6.04137 -80.9451 34.0467 -138.402 34.0467 -89.8594 GPRESSURE: 43182500 -363.623 101.927 -144.846 -55.9835 -10.6213 113.612 -212.937 -136.665 -88.5253 PRESSAVG: 43182500 -87.4395 -33.3789 -13.2581 -33.3789 109.643 8.06374 -13.2581 8.06374 4.59538 GPRESSAVG: 43182500 -86.6057 -34.0524 -14.9714 -33.7873 110.181 6.21998 -13.3606 7.78386 5.87889 TIMING: 43182500 CPU: 43505.5, 0.00961172/step Wall: 43505.5, 0.00961172/step, 18.2022 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43182500 1908.3577 10447.1247 6867.8949 96.1592 -81399.6723 563.8579 0.0000 0.0000 24500.9549 -37015.3229 311.3613 -61516.2778 -36834.2788 310.1725 -150.8053 -154.2566 350047.2423 8.9329 9.8180 PRESSURE: 43183000 -153.062 55.8145 61.3198 55.8145 -304.264 252.904 61.3198 252.904 387.372 GPRESSURE: 43183000 -88.8274 -83.5893 121.664 210.005 -211.258 42.9523 196.513 273.139 308.579 PRESSAVG: 43183000 -75.9506 -32.3479 -10.2181 -32.3479 46.5399 -3.60367 -10.2181 -3.60367 10.3479 GPRESSAVG: 43183000 -76.4041 -32.0244 -7.64193 -33.4999 48.889 -3.30193 -11.5509 -4.5369 8.18543 TIMING: 43183000 CPU: 43510.3, 0.00959922/step Wall: 43510.3, 0.00959922/step, 18.1772 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43183000 1898.3124 10273.1680 6868.4256 97.4241 -81498.1673 808.0647 0.0000 0.0000 24420.8790 -37131.8934 310.3437 -61552.7724 -36957.5734 310.1558 -23.3180 2.8310 352046.0851 -6.3543 -6.4432 LDB: ============= START OF LOAD BALANCING ============== 43515.4 LDB: ============== END OF LOAD BALANCING =============== 43515.4 LDB: =============== DONE WITH MIGRATION ================ 43515.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43515.7 LDB: Largest compute 2503 load 0.040375 is 12.3% of average load 0.329556 LDB: Average compute 0.012453 is 3.8% of average load 0.329556 LDB: TIME 43515.7 LOAD: AVG 0.329556 MAX 0.358403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43515.7 LOAD: AVG 0.329556 MAX 0.358403 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43515.7 LOAD: AVG 0.329556 MAX 0.346396 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43515.7 LDB: =============== DONE WITH MIGRATION ================ 43515.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43183500 -412.44 -37.9777 154.901 -37.9777 759.142 43.2758 154.901 43.2758 365.75 GPRESSURE: 43183500 -183.02 -70.8352 191.063 -135.664 433.527 191.91 148.061 -15.8852 515.685 PRESSAVG: 43183500 26.6356 0.565701 19.5588 0.565701 -12.1629 -21.0377 19.5588 -21.0377 -24.3105 GPRESSAVG: 43183500 25.6023 1.48687 18.9544 2.86671 -14.2168 -20.3143 18.2797 -19.8649 -22.3065 TIMING: 43183500 CPU: 43515.1, 0.00962975/step Wall: 43515.1, 0.00962975/step, 18.2337 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43183500 1873.3146 10482.7658 6856.4671 82.8830 -81660.2649 734.1456 0.0000 0.0000 24256.6031 -37374.0857 308.2561 -61630.6888 -37203.8264 309.3558 237.4839 255.3971 349769.7239 -3.2792 -3.6403 PRESSURE: 43184000 344.475 -78.9619 -120.371 -78.9619 203.754 434.571 -120.371 434.571 849.778 GPRESSURE: 43184000 404.725 -203.078 94.2069 -16.6049 319.019 501.074 -21.3797 323.696 730.569 PRESSAVG: 43184000 -37.284 26.1798 14.9497 26.1798 21.1068 -38.3839 14.9497 -38.3839 16.4094 GPRESSAVG: 43184000 -38.685 26.9621 16.2553 28.1116 22.2358 -41.0618 17.4982 -38.9314 16.0925 TIMING: 43184000 CPU: 43519.9, 0.00963954/step Wall: 43519.9, 0.00963954/step, 18.2509 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43184000 1888.6188 10376.1745 6837.6253 83.2079 -81614.3429 720.4912 0.0000 0.0000 24165.5995 -37542.6258 307.0996 -61708.2252 -37360.3362 309.0189 466.0023 484.7709 350167.0194 0.0774 -0.1189 PRESSURE: 43184500 -26.4767 -104.239 -101.131 -104.239 -456.697 86.2586 -101.131 86.2586 -131.848 GPRESSURE: 43184500 23.9614 -65.9066 -118.319 -121.261 -420.652 -117.609 85.2332 -60.9234 -175.672 PRESSAVG: 43184500 -26.0648 8.20552 -20.8553 8.20552 64.2492 62.2219 -20.8553 62.2219 -15.4304 GPRESSAVG: 43184500 -26.9585 10.891 -21.252 5.23656 64.8361 62.8287 -23.6653 62.3393 -15.4466 TIMING: 43184500 CPU: 43524.7, 0.00961933/step Wall: 43524.7, 0.00961933/step, 18.2113 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43184500 1967.1975 10393.3830 6857.1017 99.9148 -81714.1306 790.2136 0.0000 0.0000 24457.1761 -37149.1439 310.8050 -61606.3200 -36958.4542 309.7857 -205.0071 -190.7876 349898.6948 7.5847 7.4770 LDB: ============= START OF LOAD BALANCING ============== 43530.8 LDB: ============== END OF LOAD BALANCING =============== 43530.8 LDB: =============== DONE WITH MIGRATION ================ 43530.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43531.2 LDB: Largest compute 112 load 0.040149 is 12.2% of average load 0.329100 LDB: Average compute 0.012425 is 3.8% of average load 0.329100 LDB: TIME 43531.2 LOAD: AVG 0.3291 MAX 0.353462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43531.2 LOAD: AVG 0.3291 MAX 0.353462 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43531.2 LOAD: AVG 0.3291 MAX 0.348555 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43531.2 LDB: =============== DONE WITH MIGRATION ================ 43531.2 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 PRESSURE: 43185000 109.681 40.1149 72.094 40.1149 -407.769 -386.285 72.094 -386.285 288.432 GPRESSURE: 43185000 112.229 212.284 60.7158 -1.52298 -279.488 -289.318 -170.826 -200.105 200.921 PRESSAVG: 43185000 10.2162 -3.18147 -26.9164 -3.18147 -15.6812 32.1692 -26.9164 32.1692 -1.72954 GPRESSAVG: 43185000 11.0799 -5.85981 -28.6173 -2.01361 -16.1364 32.1932 -26.1575 32.0649 -0.33482 TIMING: 43185000 CPU: 43529.6, 0.00978091/step Wall: 43529.6, 0.00978091/step, 18.5158 hours remaining, 3939.058594 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: 43185000 1904.5411 10356.8628 6851.9839 93.2563 -81045.8232 476.1783 0.0000 0.0000 24476.4736 -36886.5271 311.0502 -61363.0008 -36703.3465 310.6755 -3.2185 11.2208 351198.7848 -2.3982 -1.7971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43185000 WRITING VELOCITIES TO RESTART FILE AT STEP 43185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43185500 178.465 74.7373 330.494 74.7373 -6.52867 21.9062 330.494 21.9062 -218.164 GPRESSURE: 43185500 151.253 25.9359 213.582 188.281 -40.8946 -207.3 159.3 -1.8997 -131.267 PRESSAVG: 43185500 0.994063 -15.255 -45.4759 -15.255 -18.6865 -2.30709 -45.4759 -2.30709 7.59966 GPRESSAVG: 43185500 0.570225 -13.7661 -44.968 -15.3355 -18.2763 -1.6933 -48.4431 -1.63455 7.97153 TIMING: 43185500 CPU: 43534.4, 0.00964065/step Wall: 43534.4, 0.00964065/step, 18.2489 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43185500 1915.9377 10512.8267 6865.3904 103.9296 -81392.2700 698.8811 0.0000 0.0000 24516.8933 -36778.4112 311.5639 -61295.3045 -36606.7976 311.4486 -15.4092 -6.9695 351255.2545 -3.3643 -3.2448 PRESSURE: 43186000 283.653 66.7331 -294.75 66.7331 303.892 107.879 -294.75 107.879 161.034 GPRESSURE: 43186000 427.664 -0.196015 -292.16 294.522 226.227 -64.1047 -463.512 87.7821 170.144 PRESSAVG: 43186000 -100.381 30.7892 -31.3878 30.7892 50.9118 9.74474 -31.3878 9.74474 13.0776 GPRESSAVG: 43186000 -100.461 29.2705 -31.6562 28.4421 52.1543 9.85762 -32.7041 8.64927 12.5733 TIMING: 43186000 CPU: 43539.2, 0.0095703/step Wall: 43539.2, 0.00957031/step, 18.1145 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43186000 1903.0014 10524.2049 6848.8167 98.8074 -81134.3999 584.4877 0.0000 0.0000 24599.7003 -36575.3814 312.6162 -61175.0817 -36399.2251 311.5694 249.5263 274.6780 351542.2782 -12.1304 -11.9112 PRESSURE: 43186500 225.418 674.673 -163.66 674.673 -35.7828 6.74132 -163.66 6.74132 -234.485 GPRESSURE: 43186500 152.667 662.492 -95.4862 540.871 4.83485 82.5055 -271.528 107.51 -185.62 PRESSAVG: 43186500 -44.5143 22.9 -15.7142 22.9 24.3442 -44.8443 -15.7142 -44.8443 22.91 GPRESSAVG: 43186500 -44.3037 24.2253 -14.7148 23.1359 24.8977 -45.8057 -13.4982 -46.9794 22.6072 TIMING: 43186500 CPU: 43544, 0.00957681/step Wall: 43544, 0.00957681/step, 18.1254 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43186500 1939.0476 10444.4753 6917.2421 90.2440 -81226.6602 506.4737 0.0000 0.0000 24257.0640 -37072.1135 308.2619 -61329.1775 -36897.9079 311.0018 -14.9499 -9.3729 351290.2683 0.9133 1.0671 LDB: ============= START OF LOAD BALANCING ============== 43546.2 LDB: ============== END OF LOAD BALANCING =============== 43546.2 LDB: =============== DONE WITH MIGRATION ================ 43546.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43546.6 LDB: Largest compute 2514 load 0.042388 is 12.8% of average load 0.330386 LDB: Average compute 0.012434 is 3.8% of average load 0.330386 LDB: TIME 43546.6 LOAD: AVG 0.330386 MAX 0.353228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43546.6 LOAD: AVG 0.330386 MAX 0.353228 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43546.6 LOAD: AVG 0.330386 MAX 0.349833 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43546.6 LDB: =============== DONE WITH MIGRATION ================ 43546.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43187000 329.359 -63.9704 25.3547 -63.9704 492.924 -297.91 25.3547 -297.91 -232.102 GPRESSURE: 43187000 345.648 86.4209 52.817 118.954 455.322 -426.76 193.819 -309.707 -148.25 PRESSAVG: 43187000 91.7057 53.2537 18.0284 53.2537 -19.6448 -2.15163 18.0284 -2.15163 21.7524 GPRESSAVG: 43187000 91.1858 52.3108 18.0731 55.0695 -18.3692 -2.40706 17.5035 -0.156603 22.5004 TIMING: 43187000 CPU: 43548.8, 0.00966349/step Wall: 43548.8, 0.00966349/step, 18.2882 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43187000 1887.5694 10463.2104 6861.7128 98.4912 -81385.7768 588.3613 0.0000 0.0000 24333.5542 -37152.8775 309.2340 -61486.4317 -36977.9730 310.2650 196.7271 217.5734 350446.5414 31.2711 31.7723 PRESSURE: 43187500 325.651 132.554 292.929 132.554 186.043 -210.223 292.929 -210.223 -183.176 GPRESSURE: 43187500 208.27 40.6926 146.178 245.538 275.16 -152.75 174.215 -101.366 -148.231 PRESSAVG: 43187500 57.9727 -0.224189 1.37537 -0.224189 23.7949 -24.9979 1.37537 -24.9979 -43.8151 GPRESSAVG: 43187500 59.1908 -1.47187 2.05673 2.9604 22.0314 -24.1461 1.97905 -26.4824 -42.809 TIMING: 43187500 CPU: 43553.7, 0.00961995/step Wall: 43553.7, 0.00961995/step, 18.2044 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43187500 1849.9051 10323.6829 6851.4255 86.4751 -81479.4687 694.9785 0.0000 0.0000 24373.8015 -37299.2000 309.7454 -61673.0015 -37116.7774 310.0935 109.5059 111.7334 350051.9601 12.6508 12.8044 PRESSURE: 43188000 112.51 74.353 170.654 74.353 -80.8619 14.1316 170.654 14.1316 -253.826 GPRESSURE: 43188000 120.258 97.1627 233.761 137.322 -19.8145 -29.3123 81.1688 31.5269 -259.582 PRESSAVG: 43188000 23.8564 12.5321 30.1507 12.5321 -76.3663 16.533 30.1507 16.533 10.7011 GPRESSAVG: 43188000 23.119 12.1863 31.1432 10.8588 -74.9997 14.516 32.3338 16.5312 10.3235 TIMING: 43188000 CPU: 43558.5, 0.00970295/step Wall: 43558.5, 0.00970295/step, 18.3601 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43188000 1901.3699 10448.6951 6811.1729 86.6084 -81299.2363 644.0070 0.0000 0.0000 24534.5430 -36872.8399 311.7882 -61407.3829 -36695.1532 309.8190 -74.0593 -53.0463 351357.3003 -13.9363 -13.8524 LDB: ============= START OF LOAD BALANCING ============== 43561.6 LDB: ============== END OF LOAD BALANCING =============== 43561.6 LDB: =============== DONE WITH MIGRATION ================ 43561.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43562 LDB: Largest compute 2514 load 0.042862 is 13.0% of average load 0.329502 LDB: Average compute 0.012466 is 3.8% of average load 0.329502 LDB: TIME 43562 LOAD: AVG 0.329502 MAX 0.353106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43562 LOAD: AVG 0.329502 MAX 0.353106 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43562 LOAD: AVG 0.329502 MAX 0.349084 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43562 LDB: =============== DONE WITH MIGRATION ================ 43562 Info: useSync: 1 useProxySync: 0 PRESSURE: 43188500 49.6299 98.1367 164.175 98.1367 -481.113 -391.894 164.175 -391.894 -139.025 GPRESSURE: 43188500 92.651 159.772 192.283 -160.995 -485.484 -271.035 73.4027 -376.654 -95.524 PRESSAVG: 43188500 87.7088 20.0275 31.6852 20.0275 -64.6175 -18.1094 31.6852 -18.1094 1.17456 GPRESSAVG: 43188500 87.0946 19.8431 32.3448 19.5153 -64.2225 -17.4063 29.0045 -19.9434 0.303052 TIMING: 43188500 CPU: 43563.3, 0.0096288/step Wall: 43563.3, 0.0096288/step, 18.2185 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43188500 1911.1930 10456.5437 6861.8652 92.1741 -81100.0204 501.9313 0.0000 0.0000 24326.2493 -36950.0639 309.1411 -61276.3131 -36778.3979 310.4091 -190.1693 -162.7857 351172.3658 8.0886 7.7250 PRESSURE: 43189000 -465.556 109.475 34.4607 109.475 -157.234 197.672 34.4607 197.672 -426.553 GPRESSURE: 43189000 -345.822 -65.4969 5.1885 86.2322 -135.16 147.176 -65.2457 48.0852 -471.466 PRESSAVG: 43189000 -6.86108 -33.2196 -23.3197 -33.2196 36.2577 -8.98798 -23.3197 -8.98798 4.45454 GPRESSAVG: 43189000 -6.77471 -33.7233 -22.2361 -31.9697 36.3501 -10.8518 -23.8059 -7.8222 5.3215 TIMING: 43189000 CPU: 43568.2, 0.00966776/step Wall: 43568.2, 0.00966776/step, 18.2909 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43189000 1884.2072 10559.6782 6864.8864 98.1137 -81188.7237 474.1077 0.0000 0.0000 24440.6008 -36867.1297 310.5943 -61307.7305 -36690.3984 309.7172 -349.7810 -317.4827 352275.1888 11.2837 11.6323 PRESSURE: 43189500 539.8 48.792 -152.117 48.792 700.145 -82.3637 -152.117 -82.3637 790.522 GPRESSURE: 43189500 640.145 79.9368 -80.2807 59.0535 743.655 -138.197 7.09953 -20.7029 716.362 PRESSAVG: 43189500 -39.3012 0.676128 31.8487 0.676128 -4.36955 -30.955 31.8487 -30.955 -8.98818 GPRESSAVG: 43189500 -39.4324 3.83127 33.631 0.826979 -4.03653 -30.5709 32.6546 -30.8611 -9.00157 TIMING: 43189500 CPU: 43573, 0.00967576/step Wall: 43573, 0.00967575/step, 18.3046 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43189500 1925.1775 10615.9482 6855.8041 92.0928 -81407.2928 650.5876 0.0000 0.0000 24483.1063 -36784.5763 311.1345 -61267.6826 -36620.7770 310.5462 676.8223 700.0536 349211.8558 -17.5530 -17.4902 LDB: ============= START OF LOAD BALANCING ============== 43577.1 LDB: ============== END OF LOAD BALANCING =============== 43577.1 LDB: =============== DONE WITH MIGRATION ================ 43577.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43577.5 LDB: Largest compute 2514 load 0.040968 is 12.4% of average load 0.329335 LDB: Average compute 0.012442 is 3.8% of average load 0.329335 LDB: TIME 43577.5 LOAD: AVG 0.329335 MAX 0.351327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43577.5 LOAD: AVG 0.329335 MAX 0.351327 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43577.5 LOAD: AVG 0.329335 MAX 0.348095 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43577.5 LDB: =============== DONE WITH MIGRATION ================ 43577.5 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 -202.003 -23.3005 171.811 -23.3005 41.3001 -394.889 171.811 -394.889 -128.216 GPRESSURE: 43190000 42.4527 56.0745 11.5433 9.61387 -97.61 -486.09 232.128 -470.514 -142.633 PRESSAVG: 43190000 -0.722517 -1.09369 8.99624 -1.09369 0.154105 -27.2382 8.99624 -27.2382 5.64676 GPRESSAVG: 43190000 -0.0813185 -0.442949 6.06224 -2.61898 -1.06908 -26.5239 7.41499 -26.2234 5.85611 TIMING: 43190000 CPU: 43577.9, 0.00982177/step Wall: 43577.9, 0.00982177/step, 18.5795 hours remaining, 3939.058594 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: 43190000 1924.3052 10608.1340 6785.6902 80.1489 -81377.0535 674.8443 0.0000 0.0000 24305.2413 -36998.6895 308.8742 -61303.9308 -36825.6531 311.2741 -96.3062 -65.9300 351102.6358 1.6928 1.5686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43190000 PRESSURE: 43190500 115.85 -140.062 61.1401 -140.062 -184.921 -98.6197 61.1401 -98.6197 151.336 GPRESSURE: 43190500 280.192 -88.4501 66.2678 -12.8978 -77.5238 -5.70271 16.6382 25.6305 -10.0808 PRESSAVG: 43190500 -31.2654 -35.5819 -2.70388 -35.5819 58.3923 42.4951 -2.70388 42.4951 -10.0888 GPRESSAVG: 43190500 -30.3788 -34.3049 -4.18439 -35.8123 56.9763 43.7995 -1.43266 44.2311 -10.3375 TIMING: 43190500 CPU: 43582.7, 0.00963533/step Wall: 43582.7, 0.00963533/step, 18.2255 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43190500 1872.4459 10496.1092 6879.0528 87.7284 -81404.8905 655.6784 0.0000 0.0000 24550.8814 -36862.9945 311.9958 -61413.8759 -36682.7400 311.5236 27.4218 64.1959 350887.6177 5.6794 5.4200 PRESSURE: 43191000 109.049 153.846 22.7046 153.846 407.784 -250.509 22.7046 -250.509 475.405 GPRESSURE: 43191000 249.652 112.949 -60.1557 25.3045 364.953 -278.655 4.88153 -372.116 421.002 PRESSAVG: 43191000 30.9235 -18.8859 23.1286 -18.8859 -17.6747 -32.7965 23.1286 -32.7965 33.2554 GPRESSAVG: 43191000 31.5829 -17.1144 25.0254 -17.5997 -15.7615 -32.2431 23.2383 -34.9089 33.1998 TIMING: 43191000 CPU: 43587.5, 0.00956641/step Wall: 43587.5, 0.00956641/step, 18.0938 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43191000 1909.4528 10311.2633 6886.5901 94.7144 -81197.4331 591.2036 0.0000 0.0000 24568.8164 -36835.3925 312.2237 -61404.2089 -36655.2533 310.3746 330.7459 345.2024 350237.4759 15.5014 16.3404 LDB: ============= START OF LOAD BALANCING ============== 43592.6 LDB: ============== END OF LOAD BALANCING =============== 43592.6 LDB: =============== DONE WITH MIGRATION ================ 43592.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43593 LDB: Largest compute 112 load 0.041350 is 12.5% of average load 0.330167 LDB: Average compute 0.012440 is 3.8% of average load 0.330167 LDB: TIME 43593 LOAD: AVG 0.330167 MAX 0.361608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43593 LOAD: AVG 0.330167 MAX 0.361608 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43593 LOAD: AVG 0.330167 MAX 0.34954 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43593 LDB: =============== DONE WITH MIGRATION ================ 43593 Info: useSync: 1 useProxySync: 0 PRESSURE: 43191500 738.779 -23.2292 -148.77 -23.2292 -45.001 166.308 -148.77 166.308 42.7446 GPRESSURE: 43191500 691.925 -7.54776 -260.257 -122.064 29.1764 190.709 -173.756 168.311 112.41 PRESSAVG: 43191500 -53.3052 4.81594 12.1159 4.81594 42.9351 -13.3738 12.1159 -13.3738 -3.32039 GPRESSAVG: 43191500 -53.0237 5.5504 13.3252 4.02277 43.7172 -12.8861 11.524 -10.974 -4.38642 TIMING: 43191500 CPU: 43592.3, 0.00963154/step Wall: 43592.3, 0.00963154/step, 18.2156 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43191500 1879.9872 10481.6486 6868.1544 96.2629 -81326.0858 718.2233 0.0000 0.0000 24576.3368 -36705.4726 312.3193 -61281.8094 -36525.3343 311.8352 245.5075 277.8371 349880.5783 -4.5635 -4.5643 PRESSURE: 43192000 59.257 219.658 9.94262 219.658 327.636 -209.763 9.94262 -209.763 -268.533 GPRESSURE: 43192000 152.814 248.554 9.43264 181.03 259.451 -171.859 -9.84977 -62.5196 -199.231 PRESSAVG: 43192000 -8.41458 29.5517 -84.337 29.5517 6.59085 25.0477 -84.337 25.0477 -5.67873 GPRESSAVG: 43192000 -9.01956 30.3238 -84.0723 29.4276 6.16706 24.685 -82.0894 25.2809 -5.3569 TIMING: 43192000 CPU: 43597.1, 0.00961736/step Wall: 43597.1, 0.00961736/step, 18.1875 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43192000 1843.6570 10549.2552 6893.9925 92.9215 -81306.9129 578.4432 0.0000 0.0000 24595.5862 -36753.0573 312.5639 -61348.6435 -36564.5435 312.4401 39.4532 71.0114 350666.3918 -2.5008 -2.7365 PRESSURE: 43192500 -212.135 24.6448 -388.463 24.6448 294.804 120.647 -388.463 120.647 -334.745 GPRESSURE: 43192500 -61.9511 -38.742 -419.166 83.0125 187.31 149.812 -366.505 98.1741 -321.549 PRESSAVG: 43192500 -72.8932 -17.4828 20.545 -17.4828 59.6666 47.467 20.545 47.467 3.52537 GPRESSAVG: 43192500 -71.7043 -18.076 18.7017 -17.7827 58.8104 46.9392 23.4357 46.0471 5.37202 TIMING: 43192500 CPU: 43601.9, 0.00961965/step Wall: 43601.9, 0.00961965/step, 18.1905 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43192500 1958.5980 10515.1289 6814.7010 86.0328 -81031.8346 515.8683 0.0000 0.0000 24492.6770 -36648.8284 311.2561 -61141.5055 -36476.3924 311.6470 -84.0253 -65.3969 349642.0964 -3.2337 -2.5073 LDB: ============= START OF LOAD BALANCING ============== 43608 LDB: ============== END OF LOAD BALANCING =============== 43608 LDB: =============== DONE WITH MIGRATION ================ 43608 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43608.3 LDB: Largest compute 112 load 0.043614 is 13.2% of average load 0.329432 LDB: Average compute 0.012419 is 3.8% of average load 0.329432 LDB: TIME 43608.3 LOAD: AVG 0.329432 MAX 0.354931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43608.3 LOAD: AVG 0.329432 MAX 0.354931 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43608.3 LOAD: AVG 0.329432 MAX 0.347404 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43608.4 LDB: =============== DONE WITH MIGRATION ================ 43608.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43193000 120.193 -141.453 238.855 -141.453 435.059 14.1369 238.855 14.1369 762.89 GPRESSURE: 43193000 299.359 -180.946 53.1797 83.7187 366.395 309.791 267.31 -73.7043 800.611 PRESSAVG: 43193000 -56.9493 -29.8636 -17.8428 -29.8636 57.6996 38.1911 -17.8428 38.1911 -22.6382 GPRESSAVG: 43193000 -57.7882 -29.2505 -15.2971 -30.3933 57.6716 38.607 -20.257 37.4388 -22.823 TIMING: 43193000 CPU: 43606.7, 0.00959721/step Wall: 43606.7, 0.00959722/step, 18.1467 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43193000 1915.7280 10479.1512 6880.8998 85.7828 -81476.4416 726.5726 0.0000 0.0000 24523.7770 -36864.5302 311.6513 -61388.3072 -36679.6517 311.6581 439.3806 488.7885 350650.2822 -7.2960 -7.6466 PRESSURE: 43193500 -234.705 -291.886 181.384 -291.886 -815.9 -266.76 181.384 -266.76 -152.334 GPRESSURE: 43193500 -256.181 -347.079 239.962 -374.114 -744.628 -272.163 236.942 -230.492 -150.915 PRESSAVG: 43193500 -33.5705 -21.3204 -3.10369 -21.3204 45.4653 -1.83173 -3.10369 -1.83173 -21.6616 GPRESSAVG: 43193500 -35.2369 -23.4811 -2.69913 -20.6632 47.109 -1.95522 -0.905821 -1.13668 -21.0624 TIMING: 43193500 CPU: 43611.5, 0.00961944/step Wall: 43611.5, 0.00961944/step, 18.1874 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43193500 1921.9648 10505.6219 6833.9126 98.6769 -81571.1920 687.2319 0.0000 0.0000 24309.3006 -37214.4834 308.9258 -61523.7840 -37030.3921 310.5752 -400.9797 -383.9082 350246.8981 -3.2556 -3.0634 PRESSURE: 43194000 257.833 -5.58363 10.7554 -5.58363 -357.502 229.613 10.7554 229.613 -544.013 GPRESSURE: 43194000 118.749 41.516 -20.3417 112.18 -370.644 95.3445 13.5673 209.094 -402.511 PRESSAVG: 43194000 -66.7126 3.52508 -55.0008 3.52508 49.1951 78.5545 -55.0008 78.5545 10.4989 GPRESSAVG: 43194000 -65.5228 2.66694 -55.0204 4.16879 48.1252 76.3351 -57.4083 79.3262 8.9603 TIMING: 43194000 CPU: 43616.4, 0.00960829/step Wall: 43616.4, 0.00960829/step, 18.165 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43194000 1920.8731 10576.6447 6849.5372 79.9795 -81388.3023 507.7094 0.0000 0.0000 24496.0138 -36957.5446 311.2985 -61453.5585 -36776.2480 310.0723 -214.5607 -218.1354 349822.1788 -2.3396 -2.8124 PRESSURE: 43194500 153.444 41.2451 262.97 41.2451 423.52 187.887 262.97 187.887 717.84 GPRESSURE: 43194500 288.078 3.91968 254.841 30.3885 392.743 87.8563 253.99 237.025 687.862 PRESSAVG: 43194500 -71.3134 18.3746 -31.2837 18.3746 82.9204 9.0296 -31.2837 9.0296 -7.53859 GPRESSAVG: 43194500 -70.0428 18.3925 -31.8284 16.6762 82.4638 9.58128 -29.4513 9.99004 -9.05035 TIMING: 43194500 CPU: 43621.2, 0.00964588/step Wall: 43621.2, 0.00964588/step, 18.2347 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43194500 1918.8173 10425.0529 6863.4736 88.3249 -81209.6200 657.5859 0.0000 0.0000 24443.2607 -36813.1047 310.6281 -61256.3654 -36633.2317 311.9005 431.6013 456.2278 351061.0239 1.3561 1.1235 LDB: ============= START OF LOAD BALANCING ============== 43623.4 LDB: ============== END OF LOAD BALANCING =============== 43623.4 LDB: =============== DONE WITH MIGRATION ================ 43623.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43623.8 LDB: Largest compute 112 load 0.040119 is 12.1% of average load 0.331017 LDB: Average compute 0.012464 is 3.8% of average load 0.331017 LDB: TIME 43623.8 LOAD: AVG 0.331017 MAX 0.353489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43623.8 LOAD: AVG 0.331017 MAX 0.353489 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43623.8 LOAD: AVG 0.331017 MAX 0.350542 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43623.8 LDB: =============== DONE WITH MIGRATION ================ 43623.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43195000 -144.599 -172.738 94.8552 -172.738 -185.352 136.809 94.8552 136.809 -262.187 GPRESSURE: 43195000 -174.425 -168.562 120.243 -242.991 -205.502 136.387 229.231 65.2681 -168.881 PRESSAVG: 43195000 -32.9573 -19.001 -16.7534 -19.001 19.9239 -16.1492 -16.7534 -16.1492 9.36213 GPRESSAVG: 43195000 -35.2812 -19.1071 -19.0409 -18.8108 20.6547 -16.0705 -16.7571 -18.4426 10.984 TIMING: 43195000 CPU: 43626, 0.00964796/step Wall: 43626, 0.00964796/step, 18.2373 hours remaining, 3939.058594 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: 43195000 1904.6715 10494.2949 6868.8408 92.3118 -81341.7884 783.3641 0.0000 0.0000 24602.1836 -36596.1218 312.6478 -61198.3054 -36418.5193 312.0659 -197.3795 -182.9362 351486.1075 -1.2237 -1.2141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43195000 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: 43195500 57.4454 -196.042 -98.4086 -196.042 -376.542 -203.415 -98.4086 -203.415 -507.747 GPRESSURE: 43195500 68.8602 -244.768 38.0192 -117.626 -368.445 -104.237 -154.758 -68.6395 -452.353 PRESSAVG: 43195500 55.6661 -26.1743 -90.9542 -26.1743 -8.90284 17.2078 -90.9542 17.2078 -28.9397 GPRESSAVG: 43195500 57.8837 -26.6217 -89.4977 -27.1844 -9.97529 18.5718 -90.0929 17.8267 -30.8562 TIMING: 43195500 CPU: 43630.8, 0.00962011/step Wall: 43630.8, 0.00962011/step, 18.1833 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43195500 1961.8200 10490.1472 6905.9295 82.6669 -81227.8052 554.2856 0.0000 0.0000 24270.6362 -36962.3200 308.4344 -61232.9561 -36790.9776 311.0591 -275.6146 -250.6459 349626.4492 5.9412 5.6841 PRESSURE: 43196000 1.64934 266.002 -198.271 266.002 417.625 196.513 -198.271 196.513 337.079 GPRESSURE: 43196000 55.0248 203.497 -262.69 316.06 498.998 285.409 -238.524 176.31 314.84 PRESSAVG: 43196000 -46.7778 -5.17587 6.54347 -5.17587 75.9259 30.5217 6.54347 30.5217 -3.18663 GPRESSAVG: 43196000 -47.5654 -5.76148 7.22288 -5.9149 75.0014 30.6216 7.89467 30.889 -2.98407 TIMING: 43196000 CPU: 43635.6, 0.00962597/step Wall: 43635.6, 0.00962597/step, 18.1931 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43196000 1900.0731 10483.8087 6882.2160 88.9759 -81559.0081 849.7138 0.0000 0.0000 24290.1904 -37064.0302 308.6829 -61354.2206 -36892.0586 310.1098 252.1174 289.6207 351042.0778 8.6538 8.1507 LDB: ============= START OF LOAD BALANCING ============== 43638.8 LDB: ============== END OF LOAD BALANCING =============== 43638.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43638.8 LDB: ============= START OF LOAD BALANCING ============== 43639.1 LDB: Largest compute 2522 load 0.041581 is 12.6% of average load 0.330084 LDB: Average compute 0.012436 is 3.8% of average load 0.330084 LDB: TIME 43639.2 LOAD: AVG 0.330084 MAX 0.361931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43639.2 LOAD: AVG 0.330084 MAX 0.361931 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43639.2 LOAD: AVG 0.330084 MAX 0.349115 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43639.2 LDB: =============== DONE WITH MIGRATION ================ 43639.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43196500 458.417 -91.6726 81.38 -91.6726 357.286 43.6863 81.38 43.6863 -56.7971 GPRESSURE: 43196500 446.707 -129.367 324.711 51.2337 333.11 120.498 -24.5822 32.09 120.928 PRESSAVG: 43196500 -28.1451 -1.44919 0.630202 -1.44919 13.6875 -4.66141 0.630202 -4.66141 17.1679 GPRESSAVG: 43196500 -29.9654 -0.222942 1.00344 -2.11687 13.2591 -4.51266 0.539145 -4.48251 17.9618 TIMING: 43196500 CPU: 43640.4, 0.00964331/step Wall: 43640.4, 0.00964331/step, 18.2245 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43196500 1902.4012 10315.0793 6888.6521 90.5543 -81475.8754 801.1134 0.0000 0.0000 24323.2071 -37154.8680 309.1025 -61478.0751 -36979.3891 310.5320 252.9688 300.2484 350457.3644 0.9035 0.4185 PRESSURE: 43197000 394.988 27.5482 450.288 27.5482 -146.735 -58.5581 450.288 -58.5581 -114.734 GPRESSURE: 43197000 300.413 184.825 311.174 -123.079 -11.2815 -20.045 348.939 -14.2701 -83.4361 PRESSAVG: 43197000 -73.7844 -59.5019 -28.4295 -59.5019 12.1489 11.7136 -28.4295 11.7136 17.1829 GPRESSAVG: 43197000 -74.8419 -60.4117 -29.3622 -59.77 12.4594 12.4836 -30.3566 11.8395 17.7524 TIMING: 43197000 CPU: 43645.3, 0.0096143/step Wall: 43645.3, 0.0096143/step, 18.1684 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43197000 1903.5619 10433.3603 6832.2716 92.1908 -81263.9351 646.1886 0.0000 0.0000 24282.0605 -37074.3013 308.5796 -61356.3618 -36903.2239 310.2788 44.5062 68.5652 350816.9057 -14.8175 -14.8767 PRESSURE: 43197500 -283.313 -47.6844 -150.36 -47.6844 -171.063 2.62633 -150.36 2.62633 -98.0374 GPRESSURE: 43197500 -262.437 -6.21871 -76.3693 -6.16485 -151.995 38.547 -148.218 50.0832 -131.545 PRESSAVG: 43197500 -17.6575 3.11019 19.1146 3.11019 -23.022 15.9746 19.1146 15.9746 -28.7126 GPRESSAVG: 43197500 -18.8897 2.60209 20.4342 3.35547 -22.8982 14.7813 21.1594 14.2212 -28.0384 TIMING: 43197500 CPU: 43650.1, 0.00960549/step Wall: 43650.1, 0.00960549/step, 18.1504 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43197500 1960.0782 10440.4681 6912.1901 96.9026 -81321.7309 608.9027 0.0000 0.0000 24267.5524 -37035.6368 308.3952 -61303.1892 -36868.5800 309.7555 -184.1378 -181.9926 350328.4820 -23.1307 -23.2754 LDB: ============= START OF LOAD BALANCING ============== 43654.2 LDB: ============== END OF LOAD BALANCING =============== 43654.2 LDB: =============== DONE WITH MIGRATION ================ 43654.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43654.5 LDB: Largest compute 95 load 0.042583 is 12.9% of average load 0.330946 LDB: Average compute 0.012446 is 3.8% of average load 0.330946 LDB: TIME 43654.5 LOAD: AVG 0.330946 MAX 0.357197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43654.5 LOAD: AVG 0.330946 MAX 0.357197 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43654.5 LOAD: AVG 0.330946 MAX 0.34924 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43654.5 LDB: =============== DONE WITH MIGRATION ================ 43654.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43198000 459.226 54.0852 -89.9455 54.0852 72.0838 334.029 -89.9455 334.029 642.8 GPRESSURE: 43198000 529.945 -84.5769 34.422 152.464 87.5883 279.49 -11.6031 129.97 651.165 PRESSAVG: 43198000 -19.2216 -34.4917 61.3404 -34.4917 3.01767 -2.19935 61.3404 -2.19935 -30.8148 GPRESSAVG: 43198000 -18.9527 -32.3274 61.6062 -36.6278 2.69554 -2.72311 60.3668 -3.54931 -30.4847 TIMING: 43198000 CPU: 43654.8, 0.00957417/step Wall: 43654.8, 0.00957417/step, 18.0899 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43198000 1905.7352 10454.1306 6918.1494 80.7575 -81413.9434 659.5660 0.0000 0.0000 24425.9583 -36969.6465 310.4083 -61395.6048 -36796.3859 311.7185 391.3699 422.8993 351466.8333 -15.6729 -15.5806 PRESSURE: 43198500 -279.937 -155.072 -165.324 -155.072 -340.241 -200.672 -165.324 -200.672 -59.3753 GPRESSURE: 43198500 -115.189 -85.2225 -90.2899 -154.625 -445.953 -197.922 -234.662 -90.8133 -6.48933 PRESSAVG: 43198500 -35.9017 -23.0088 1.74882 -23.0088 58.7295 16.3485 1.74882 16.3485 10.2694 GPRESSAVG: 43198500 -36.4815 -26.7813 0.500407 -22.0908 58.6321 14.7781 2.99069 16.1682 9.50992 TIMING: 43198500 CPU: 43659.7, 0.00967435/step Wall: 43659.7, 0.00967435/step, 18.2778 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43198500 1857.2898 10336.7841 6887.2682 101.9916 -81153.2451 595.9740 0.0000 0.0000 24365.8465 -37008.0910 309.6443 -61373.9375 -36830.2019 310.3990 -226.5180 -189.2102 351080.5926 11.0324 10.5535 PRESSURE: 43199000 261.671 139.561 507.127 139.561 -271.869 -669.24 507.127 -669.24 -541.314 GPRESSURE: 43199000 139.843 50.7739 469.125 72.939 -188.946 -520.766 572.239 -325.267 -484.426 PRESSAVG: 43199000 -39.6219 1.63303 25.5542 1.63303 58.3956 -10.0431 25.5542 -10.0431 18.8226 GPRESSAVG: 43199000 -40.2407 3.31316 25.6698 -0.776724 57.5645 -11.2904 24.4378 -8.30102 18.0361 TIMING: 43199000 CPU: 43664.5, 0.00955929/step Wall: 43664.5, 0.00955929/step, 18.0591 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43199000 1910.3442 10395.4617 6828.9604 80.7557 -81326.7253 658.9567 0.0000 0.0000 24386.2599 -37065.9867 309.9038 -61452.2466 -36889.4415 310.0369 -183.8376 -177.8431 351095.4656 12.5321 11.7867 LDB: ============= START OF LOAD BALANCING ============== 43669.5 LDB: ============== END OF LOAD BALANCING =============== 43669.5 LDB: =============== DONE WITH MIGRATION ================ 43669.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43669.9 LDB: Largest compute 77 load 0.041009 is 12.4% of average load 0.331369 LDB: Average compute 0.012425 is 3.7% of average load 0.331369 LDB: TIME 43669.9 LOAD: AVG 0.331369 MAX 0.351064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43669.9 LOAD: AVG 0.331369 MAX 0.351064 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43669.9 LOAD: AVG 0.331369 MAX 0.351064 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43669.9 LDB: =============== DONE WITH MIGRATION ================ 43669.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43199500 365.27 198.994 15.2675 198.994 271.501 12.1959 15.2675 12.1959 33.0009 GPRESSURE: 43199500 391.327 92.9742 37.382 181.56 228.845 -168.198 272.624 -115.679 157.42 PRESSAVG: 43199500 -39.7914 -40.6784 14.9256 -40.6784 34.0825 -10.8321 14.9256 -10.8321 21.9271 GPRESSAVG: 43199500 -39.7321 -39.731 15.6817 -40.7192 35.5494 -13.1091 18.8213 -9.91112 22.5803 TIMING: 43199500 CPU: 43669.3, 0.00967483/step Wall: 43669.3, 0.00967482/step, 18.276 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43199500 1834.9650 10389.5154 6788.4170 83.7829 -81585.8901 861.8535 0.0000 0.0000 24461.9901 -37165.3662 310.8662 -61627.3563 -36984.9129 310.0960 223.2574 259.1972 351420.2537 5.4061 6.1326 PRESSURE: 43200000 -146.87 232.971 -40.2805 232.971 418.861 273.955 -40.2805 273.955 169.693 GPRESSURE: 43200000 -203.229 182.55 176.227 95.51 604.478 67.6177 60.0826 444.248 38.35 PRESSAVG: 43200000 -15.5552 24.062 72.3861 24.062 14.3016 -39.8306 72.3861 -39.8306 -3.15044 GPRESSAVG: 43200000 -15.9643 25.6961 73.581 20.8308 16.2903 -38.5869 73.064 -43.1869 -2.26364 TIMING: 43200000 CPU: 43674.1, 0.00969238/step Wall: 43674.1, 0.00969238/step, 18.3078 hours remaining, 3939.058594 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: 43200000 1918.7338 10537.3054 6917.8050 91.1565 -81596.6438 672.8707 0.0000 0.0000 24467.8592 -36990.9133 310.9407 -61458.7724 -36814.5039 309.8739 147.2281 146.5331 350084.6765 -1.4680 -0.6459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43200000 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: 43200500 319.614 -10.6926 536.478 -10.6926 -59.0433 -440.776 536.478 -440.776 120.766 GPRESSURE: 43200500 234.389 -146.139 435.63 117.588 53.8256 -468.663 469.405 -357.953 130.473 PRESSAVG: 43200500 -33.4057 -12.8948 -2.58524 -12.8948 -27.8146 -43.4677 -2.58524 -43.4677 3.12911 GPRESSAVG: 43200500 -34.057 -14.3684 -1.37887 -14.1516 -29.0873 -43.2208 -2.28521 -42.0686 4.63133 TIMING: 43200500 CPU: 43679, 0.00965919/step Wall: 43679, 0.00965919/step, 18.2438 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43200500 1924.9404 10412.9363 6862.6135 87.0793 -81148.2183 355.6928 0.0000 0.0000 24377.9983 -37126.9577 309.7988 -61504.9559 -36943.6061 310.1912 127.1124 139.5626 349554.6196 -19.3637 -19.5043 LDB: ============= START OF LOAD BALANCING ============== 43685 LDB: ============== END OF LOAD BALANCING =============== 43685 LDB: =============== DONE WITH MIGRATION ================ 43685 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43685.4 LDB: Largest compute 107 load 0.044038 is 13.3% of average load 0.329978 LDB: Average compute 0.012467 is 3.8% of average load 0.329978 LDB: TIME 43685.4 LOAD: AVG 0.329978 MAX 0.353977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43685.4 LOAD: AVG 0.329978 MAX 0.353977 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43685.4 LOAD: AVG 0.329978 MAX 0.347698 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43685.4 LDB: =============== DONE WITH MIGRATION ================ 43685.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43201000 -379.58 -82.6893 159.731 -82.6893 -797.684 -130.275 159.731 -130.275 -43.1372 GPRESSURE: 43201000 -333.926 37.0378 68.447 89.5119 -576.127 -8.44049 105.196 -127.378 -234.409 PRESSAVG: 43201000 53.8706 11.1145 23.2757 11.1145 -75.8433 -91.172 23.2757 -91.172 -38.0087 GPRESSAVG: 43201000 56.0121 11.5547 22.9934 12.2187 -75.3551 -91.104 22.058 -91.5792 -37.4241 TIMING: 43201000 CPU: 43683.8, 0.00967021/step Wall: 43683.8, 0.00967021/step, 18.2633 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43201000 1954.3525 10501.1520 6828.6142 88.8900 -81472.1830 610.6693 0.0000 0.0000 24546.8418 -36941.6631 311.9445 -61488.5049 -36763.4350 310.4020 -406.8005 -381.4871 349899.5138 -19.9938 -18.9224 PRESSURE: 43201500 -339.492 -59.3015 -10.183 -59.3015 -667.762 -588.904 -10.183 -588.904 -494.426 GPRESSURE: 43201500 -486.058 -80.7205 54.1974 -102.384 -556.152 -451.235 94.5887 -799.483 -390.258 PRESSAVG: 43201500 54.2379 -23.1525 29.0867 -23.1525 -53.9421 -42.8262 29.0867 -42.8262 -5.23927 GPRESSAVG: 43201500 54.9303 -23.6223 30.5148 -23.4716 -52.9129 -43.1815 28.6758 -42.2674 -5.97266 TIMING: 43201500 CPU: 43688.6, 0.00966833/step Wall: 43688.6, 0.00966833/step, 18.2584 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43201500 1957.7303 10450.4323 6906.8197 100.6420 -81116.7150 556.1413 0.0000 0.0000 24256.3717 -36888.5777 308.2531 -61144.9494 -36710.1575 311.0257 -500.5598 -477.4895 351893.8804 -1.6478 -1.3184 PRESSURE: 43202000 703.614 8.67892 183.601 8.67892 17.7204 74.8475 183.601 74.8475 174.774 GPRESSURE: 43202000 643.203 254.285 219.642 -38.2693 78.6837 132.284 -18.2005 90.8899 202.434 PRESSAVG: 43202000 80.2825 -8.11232 52.6159 -8.11232 -16.7383 -4.8809 52.6159 -4.8809 12.4527 GPRESSAVG: 43202000 78.4617 -8.05554 52.9532 -7.95968 -17.8048 -4.6204 51.5777 -4.46677 13.0266 TIMING: 43202000 CPU: 43693.5, 0.0097492/step Wall: 43693.5, 0.0097492/step, 18.4097 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43202000 1878.9591 10514.9346 6875.0484 83.2912 -81596.3762 679.4626 0.0000 0.0000 24333.2710 -37231.4093 309.2304 -61564.6803 -37056.1380 310.1735 298.7028 308.1069 349268.9651 25.3323 24.5612 PRESSURE: 43202500 -609.203 158.287 484.383 158.287 -50.658 71.5799 484.383 71.5799 202.037 GPRESSURE: 43202500 -473.811 -0.433933 548.327 13.0752 -13.7739 77.8701 236.911 229.833 32.5322 PRESSAVG: 43202500 -6.28237 -48.4476 23.1261 -48.4476 -22.3023 27.629 23.1261 27.629 26.1519 GPRESSAVG: 43202500 -5.46919 -49.7468 22.8836 -47.2207 -19.5115 25.6988 24.0744 26.5676 25.1329 TIMING: 43202500 CPU: 43698.4, 0.0097052/step Wall: 43698.4, 0.0097052/step, 18.3253 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43202500 1939.2729 10426.2490 6827.3877 105.1127 -81218.6653 487.8969 0.0000 0.0000 24294.5530 -37138.1931 308.7383 -61432.7461 -36963.3136 310.3404 -152.6081 -151.6844 350830.1054 -0.8109 0.0508 LDB: ============= START OF LOAD BALANCING ============== 43700.6 LDB: ============== END OF LOAD BALANCING =============== 43700.6 LDB: =============== DONE WITH MIGRATION ================ 43700.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43700.9 LDB: Largest compute 2522 load 0.040834 is 12.4% of average load 0.328902 LDB: Average compute 0.012453 is 3.8% of average load 0.328902 LDB: TIME 43700.9 LOAD: AVG 0.328902 MAX 0.370926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43700.9 LOAD: AVG 0.328902 MAX 0.370926 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43700.9 LOAD: AVG 0.328902 MAX 0.348026 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43701 LDB: =============== DONE WITH MIGRATION ================ 43701 Info: useSync: 1 useProxySync: 0 PRESSURE: 43203000 332.979 262.665 91.7833 262.665 101.979 -161.574 91.7833 -161.574 -411.034 GPRESSURE: 43203000 327.788 326.004 -119.709 358.106 22.9085 -43.9343 155.74 13.7125 -377.64 PRESSAVG: 43203000 61.6448 5.50032 -16.4888 5.50032 -54.1623 -6.75678 -16.4888 -6.75678 37.2551 GPRESSAVG: 43203000 62.1809 5.45412 -17.3128 5.18189 -53.537 -6.46422 -15.0975 -7.88914 37.9633 TIMING: 43203000 CPU: 43703.2, 0.00969954/step Wall: 43703.2, 0.00969954/step, 18.3133 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43203000 1955.4972 10385.8166 6909.6097 79.5040 -81549.2910 610.2129 0.0000 0.0000 24376.1908 -37232.4598 309.7758 -61608.6506 -37045.2449 310.1416 7.9749 -8.9814 349090.1296 14.9125 15.5357 PRESSURE: 43203500 112.224 146.78 -167.825 146.78 433.85 263.323 -167.825 263.323 -22.5207 GPRESSURE: 43203500 168.792 8.03864 -46.3407 108.795 368.289 168.797 -159.079 182.259 -23.9504 PRESSAVG: 43203500 60.986 -0.0726194 -28.7397 -0.0726194 -21.5493 74.2688 -28.7397 74.2688 -21.0361 GPRESSAVG: 43203500 60.3222 -1.34892 -27.804 1.34659 -23.2946 74.7858 -31.259 73.8313 -21.4666 TIMING: 43203500 CPU: 43708, 0.00965197/step Wall: 43708, 0.00965197/step, 18.2221 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43203500 1883.2146 10380.9156 6877.2851 101.3447 -82023.0301 812.1755 0.0000 0.0000 24518.5897 -37449.5049 311.5854 -61968.0946 -37268.6776 309.7338 174.5176 171.0435 348877.4831 6.1335 5.1870 PRESSURE: 43204000 481.893 290.822 304.591 290.822 -224.6 328.122 304.591 328.122 -328.843 GPRESSURE: 43204000 493.676 175.034 295.601 363.1 -201.708 356.606 228.439 260.111 -264.23 PRESSAVG: 43204000 61.113 -0.720049 0.714007 -0.720049 -59.2229 14.0185 0.714007 14.0185 -3.42006 GPRESSAVG: 43204000 62.4273 -2.94367 3.44712 -0.731924 -58.9295 12.6006 0.339381 14.4433 -4.15306 TIMING: 43204000 CPU: 43712.9, 0.00964558/step Wall: 43712.9, 0.00964558/step, 18.2087 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43204000 1965.9889 10397.4323 6898.5077 93.6552 -81652.6285 538.9327 0.0000 0.0000 24521.6233 -37236.4885 311.6240 -61758.1118 -37056.4486 309.4516 -23.8499 9.2459 348759.5995 -0.5100 -0.2184 LDB: ============= START OF LOAD BALANCING ============== 43716 LDB: ============== END OF LOAD BALANCING =============== 43716 LDB: =============== DONE WITH MIGRATION ================ 43716 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43716.4 LDB: Largest compute 2569 load 0.041386 is 12.5% of average load 0.331226 LDB: Average compute 0.012496 is 3.8% of average load 0.331226 LDB: TIME 43716.4 LOAD: AVG 0.331226 MAX 0.358927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43716.4 LOAD: AVG 0.331226 MAX 0.358927 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43716.4 LOAD: AVG 0.331226 MAX 0.350593 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43716.4 LDB: =============== DONE WITH MIGRATION ================ 43716.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43204500 368.804 183.16 84.6819 183.16 161.088 222.22 84.6819 222.22 -64.7669 GPRESSURE: 43204500 393.775 333.254 105.093 228.712 322.408 228.015 -71.9565 83.1687 -142.722 PRESSAVG: 43204500 19.3471 27.6173 -38.5141 27.6173 2.23813 0.0226021 -38.5141 0.0226021 6.05627 GPRESSAVG: 43204500 19.4952 27.1755 -38.3796 25.8686 1.51281 -1.82252 -36.8233 -1.2673 6.06919 TIMING: 43204500 CPU: 43717.7, 0.00963707/step Wall: 43717.7, 0.00963707/step, 18.1913 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43204500 1845.0007 10439.9426 6912.9358 84.4935 -81808.0819 784.0487 0.0000 0.0000 24511.7208 -37229.9398 311.4981 -61741.6606 -37059.6157 309.9246 155.0417 191.1536 348593.0770 9.2138 9.0257 PRESSURE: 43205000 -92.1215 -447.599 -382.016 -447.599 -773.011 9.81858 -382.016 9.81858 -954.167 GPRESSURE: 43205000 -128.285 -250.352 -347.502 -337.668 -695.81 -16.769 -281.149 35.6425 -969.886 PRESSAVG: 43205000 -29.8626 -43.9807 -20.2447 -43.9807 -32.1213 -68.643 -20.2447 -68.643 -17.7454 GPRESSAVG: 43205000 -30.4711 -42.4926 -20.8924 -43.4726 -33.4663 -67.4297 -19.5054 -67.4128 -16.0158 TIMING: 43205000 CPU: 43722.5, 0.00962613/step Wall: 43722.5, 0.00962613/step, 18.1693 hours remaining, 3939.058594 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: 43205000 1874.0112 10574.5203 6922.5836 81.7704 -81292.7919 330.6177 0.0000 0.0000 24270.9401 -37238.3484 308.4383 -61509.2885 -37062.5066 309.8200 -606.4330 -597.9938 349676.7774 -26.5764 -26.6510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43205000 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: 43205500 224.41 -88.3575 -108.221 -88.3575 -186.282 -159.197 -108.221 -159.197 451.195 GPRESSURE: 43205500 209.288 63.8383 64.823 -89.4116 -151.282 -335.392 -187.755 -78.98 516.89 PRESSAVG: 43205500 -19.7409 -9.40368 -12.9176 -9.40368 -20.6365 -28.1939 -12.9176 -28.1939 -4.29295 GPRESSAVG: 43205500 -19.254 -9.43958 -12.8701 -9.50534 -20.8222 -27.7521 -12.6289 -26.187 -4.22308 TIMING: 43205500 CPU: 43727.3, 0.00961899/step Wall: 43727.3, 0.00961899/step, 18.1545 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43205500 1873.8734 10476.5261 6857.3111 97.0151 -81205.6869 681.4687 0.0000 0.0000 24354.4463 -36865.0463 309.4995 -61219.4926 -36683.6761 310.4224 163.1077 191.6322 349900.1495 -14.8901 -14.7664 LDB: ============= START OF LOAD BALANCING ============== 43731.4 LDB: ============== END OF LOAD BALANCING =============== 43731.4 LDB: =============== DONE WITH MIGRATION ================ 43731.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43731.8 LDB: Largest compute 107 load 0.044821 is 13.6% of average load 0.330480 LDB: Average compute 0.012456 is 3.8% of average load 0.330480 LDB: TIME 43731.8 LOAD: AVG 0.33048 MAX 0.349545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43731.8 LOAD: AVG 0.33048 MAX 0.349545 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43731.8 LOAD: AVG 0.33048 MAX 0.349545 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43731.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43731.8 PRESSURE: 43206000 11.1315 10.6188 -140.328 10.6188 -753.692 203.779 -140.328 203.779 -155.856 GPRESSURE: 43206000 -187.09 -1.60481 -151.135 95.5548 -615.252 336.636 30.2367 172.541 -139.328 PRESSAVG: 43206000 62.9188 -28.3052 5.49449 -28.3052 -58.346 10.1571 5.49449 10.1571 24.5913 GPRESSAVG: 43206000 62.8834 -27.6527 5.72503 -29.2152 -57.7811 8.82057 5.37198 10.5944 26.3487 TIMING: 43206000 CPU: 43732.1, 0.00965035/step Wall: 43732.1, 0.00965035/step, 18.2124 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43206000 1876.0915 10389.2276 6862.5357 92.3743 -81033.2347 402.2294 0.0000 0.0000 24358.1144 -37052.6618 309.5461 -61410.7762 -36869.1917 310.4637 -299.4720 -313.8897 351076.3121 9.7214 10.4837 PRESSURE: 43206500 -242.475 -23.6962 247.192 -23.6962 -359.386 15.8997 247.192 15.8997 204.502 GPRESSURE: 43206500 -370.995 -128.05 71.6625 -162.696 -203.18 66.8922 93.5332 10.6244 264.114 PRESSAVG: 43206500 22.3796 -2.14875 -28.7177 -2.14875 -37.8892 -25.4624 -28.7177 -25.4624 -10.2852 GPRESSAVG: 43206500 22.924 -2.81372 -28.8673 -1.94189 -37.2665 -23.5341 -25.5149 -25.2727 -8.98631 TIMING: 43206500 CPU: 43737, 0.00970848/step Wall: 43737, 0.00970849/step, 18.3207 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43206500 1912.6368 10494.3873 6920.3616 91.8423 -80918.6447 454.6713 0.0000 0.0000 24493.6196 -36551.1258 311.2681 -61044.7454 -36383.3702 310.9589 -132.4529 -103.3537 350922.1294 -8.5983 -7.7763 PRESSURE: 43207000 -595.541 -213.125 137.202 -213.125 -108.023 -247.093 137.202 -247.093 -721.56 GPRESSURE: 43207000 -595.367 -210.212 137.962 -296.811 3.08729 -318.495 80.2093 -383.05 -763.75 PRESSAVG: 43207000 20.5761 -31.2086 29.6572 -31.2086 -4.02559 15.4653 29.6572 15.4653 1.35107 GPRESSAVG: 43207000 19.6674 -33.4626 30.1635 -30.7594 -2.62441 13.9759 28.5716 16.1142 2.47353 TIMING: 43207000 CPU: 43741.8, 0.00964056/step Wall: 43741.8, 0.00964056/step, 18.1912 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43207000 1943.6062 10403.9661 6862.6565 86.1953 -81514.7975 697.1142 0.0000 0.0000 24664.4654 -36856.7938 313.4392 -61521.2592 -36682.2731 311.8130 -475.0412 -452.0101 351050.6964 5.9672 6.5055 LDB: ============= START OF LOAD BALANCING ============== 43746.9 LDB: ============== END OF LOAD BALANCING =============== 43746.9 LDB: =============== DONE WITH MIGRATION ================ 43746.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43747.3 LDB: Largest compute 2557 load 0.042919 is 13.0% of average load 0.329666 LDB: Average compute 0.012442 is 3.8% of average load 0.329666 LDB: TIME 43747.3 LOAD: AVG 0.329666 MAX 0.350432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43747.3 LOAD: AVG 0.329666 MAX 0.350432 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43747.3 LOAD: AVG 0.329666 MAX 0.349055 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43747.3 LDB: =============== DONE WITH MIGRATION ================ 43747.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43207500 217.639 66.3218 34.359 66.3218 288.235 -247.515 34.359 -247.515 -57.7487 GPRESSURE: 43207500 305.63 189.951 139.852 151.5 260.007 -200.694 101.64 -217.23 -51.8824 PRESSAVG: 43207500 22.1856 -11.6273 -36.7028 -11.6273 -20.04 13.7792 -36.7028 13.7792 -8.51074 GPRESSAVG: 43207500 24.091 -9.71068 -37.2013 -9.77279 -22.4358 13.8384 -36.8412 13.532 -8.25913 TIMING: 43207500 CPU: 43746.7, 0.00970958/step Wall: 43746.7, 0.00970957/step, 18.3201 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43207500 1874.2181 10463.1305 6904.1738 107.4654 -81454.6327 637.8211 0.0000 0.0000 24426.9868 -37040.8369 310.4213 -61467.8237 -36858.2252 311.0459 149.3752 171.2517 349481.2476 -2.1217 -2.2013 PRESSURE: 43208000 -126.001 -95.0588 -112.859 -95.0588 -48.6364 -313.92 -112.859 -313.92 -110.271 GPRESSURE: 43208000 -84.6735 -6.35361 -18.2799 -247.936 -32.2113 -338.321 -167.875 -276.847 -76.2422 PRESSAVG: 43208000 -0.158066 -70.0017 -12.6323 -70.0017 -13.7063 4.50142 -12.6323 4.50142 19.2875 GPRESSAVG: 43208000 -1.38323 -73.0796 -10.6526 -70.1228 -12.9292 4.97319 -12.3658 5.46044 20.3313 TIMING: 43208000 CPU: 43751.5, 0.00966199/step Wall: 43751.5, 0.00966199/step, 18.229 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43208000 1912.9654 10468.8561 6874.1673 92.6683 -81100.7090 499.9314 0.0000 0.0000 24415.8161 -36836.3045 310.2794 -61252.1206 -36653.2704 310.7001 -94.9694 -64.3757 350373.7396 1.8077 2.0063 PRESSURE: 43208500 223.558 -146.064 -61.9475 -146.064 -758.571 -486.958 -61.9475 -486.958 -80.6764 GPRESSURE: 43208500 207.444 -38.4179 -30.8005 -162.415 -648.523 -340.932 -56.1288 -484.636 -185.292 PRESSAVG: 43208500 -3.98852 -39.0087 43.8311 -39.0087 25.4743 0.4644 43.8311 0.4644 9.11318 GPRESSAVG: 43208500 -4.76421 -35.3171 45.7964 -38.9794 26.0446 0.916764 42.547 -2.06828 8.89746 TIMING: 43208500 CPU: 43756.3, 0.00967414/step Wall: 43756.3, 0.00967414/step, 18.2505 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43208500 1951.0073 10402.5264 6877.1268 86.4908 -81585.5623 652.9734 0.0000 0.0000 24466.4053 -37149.0323 310.9223 -61615.4376 -36961.1981 311.0821 -205.2300 -208.7901 349342.7182 10.1997 10.0593 LDB: ============= START OF LOAD BALANCING ============== 43762.4 LDB: ============== END OF LOAD BALANCING =============== 43762.4 LDB: =============== DONE WITH MIGRATION ================ 43762.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43762.8 LDB: Largest compute 95 load 0.040720 is 12.3% of average load 0.330385 LDB: Average compute 0.012465 is 3.8% of average load 0.330385 LDB: TIME 43762.8 LOAD: AVG 0.330385 MAX 0.357401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43762.8 LOAD: AVG 0.330385 MAX 0.357401 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43762.8 LOAD: AVG 0.330385 MAX 0.34948 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43762.8 LDB: =============== DONE WITH MIGRATION ================ 43762.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43209000 -103.687 -45.7772 -157.097 -45.7772 199.003 -35.7865 -157.097 -35.7865 8.30146 GPRESSURE: 43209000 -28.8854 -37.3601 -15.6763 72.8183 205.084 16.1862 -95.2787 -200.211 -8.21498 PRESSAVG: 43209000 67.1263 -2.43954 35.658 -2.43954 -37.9263 26.7391 35.658 26.7391 7.1195 GPRESSAVG: 43209000 66.976 -1.46247 35.3302 -0.570297 -38.9678 27.2209 38.0308 26.0526 8.7503 TIMING: 43209000 CPU: 43761.2, 0.00966983/step Wall: 43761.2, 0.00966983/step, 18.2411 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43209000 1914.2263 10545.0680 6881.8918 92.9104 -82076.4315 911.8085 0.0000 0.0000 24585.3350 -37145.1915 312.4336 -61730.5265 -36959.5618 310.3020 34.5391 55.9946 349052.8502 12.1065 12.2528 PRESSURE: 43209500 47.9644 -14.0941 -502.616 -14.0941 448.224 262.821 -502.616 262.821 235.499 GPRESSURE: 43209500 36.1463 -115.755 -381.942 20.1465 526.368 184.642 -395.503 225.2 222.423 PRESSAVG: 43209500 46.5935 -7.30637 24.7989 -7.30637 39.038 36.3452 24.7989 36.3452 1.55613 GPRESSAVG: 43209500 47.3416 -6.70157 24.2149 -8.20152 38.6386 35.6564 25.4698 34.2095 1.09468 TIMING: 43209500 CPU: 43766, 0.00965319/step Wall: 43766, 0.00965319/step, 18.2083 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43209500 1936.3638 10457.9816 6898.3755 97.9700 -81855.3005 835.0090 0.0000 0.0000 24389.5373 -37240.0633 309.9454 -61629.6005 -37062.7616 309.4812 243.8956 261.6458 349849.6958 29.0626 29.0250 PRESSURE: 43210000 288.806 79.6335 -105.421 79.6335 621.746 -22.7222 -105.421 -22.7222 105.072 GPRESSURE: 43210000 449.201 103.376 115.415 42.6037 521.126 -122.546 -79.2576 26.5168 18.5745 PRESSAVG: 43210000 -92.0484 -35.2416 68.9784 -35.2416 85.373 -36.294 68.9784 -36.294 6.76614 GPRESSAVG: 43210000 -92.8845 -34.5643 70.7468 -34.7063 85.6113 -35.6403 68.2739 -36.6757 5.69481 TIMING: 43210000 CPU: 43770.8, 0.00965305/step Wall: 43770.8, 0.00965305/step, 18.2067 hours remaining, 3939.058594 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: 43210000 1878.8990 10444.1705 6898.7653 94.4524 -81642.8493 862.2583 0.0000 0.0000 24590.6007 -36873.7031 312.5006 -61464.3037 -36692.5632 310.5557 338.5416 329.6339 350006.6750 0.0303 -0.5261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43210000 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: 43210500 -551.803 286.03 -281.074 286.03 319.409 241.358 -281.074 241.358 340.799 GPRESSURE: 43210500 -412.64 209.096 -264.342 409.33 299.2 205.013 -121.916 264.538 331.369 PRESSAVG: 43210500 -31.3892 32.4864 67.6177 32.4864 -30.8167 -2.01611 67.6177 -2.01611 -21.552 GPRESSAVG: 43210500 -31.5558 31.1977 65.2918 32.9146 -31.0484 -0.166035 69.1019 -1.99241 -17.6869 TIMING: 43210500 CPU: 43775.6, 0.00962385/step Wall: 43775.6, 0.00962385/step, 18.1503 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43210500 1939.5162 10443.7469 6909.4004 85.5672 -81450.9769 600.6104 0.0000 0.0000 24372.5917 -37099.5441 309.7301 -61472.1357 -36919.8517 311.3290 36.1350 72.6430 349795.5312 -27.9193 -26.7637 LDB: ============= START OF LOAD BALANCING ============== 43777.8 LDB: ============== END OF LOAD BALANCING =============== 43777.8 LDB: =============== DONE WITH MIGRATION ================ 43777.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43778.2 LDB: Largest compute 2465 load 0.043328 is 13.1% of average load 0.330827 LDB: Average compute 0.012463 is 3.8% of average load 0.330827 LDB: TIME 43778.2 LOAD: AVG 0.330827 MAX 0.358968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43778.2 LOAD: AVG 0.330827 MAX 0.358968 PROXIES: TOTAL 1082 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43778.2 LOAD: AVG 0.330827 MAX 0.349247 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43778.2 LDB: =============== DONE WITH MIGRATION ================ 43778.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43211000 286.526 0.325926 -210.386 0.325925 -263.339 103.614 -210.386 103.614 722.608 GPRESSURE: 43211000 239.064 49.772 -172.643 163.188 -117.111 91.4522 -136.553 95.7548 670.141 PRESSAVG: 43211000 -65.8667 -11.7899 37.3726 -11.7899 -13.2844 11.0617 37.3726 11.0617 -8.33537 GPRESSAVG: 43211000 -66.9828 -9.67959 37.4957 -12.5685 -13.0544 12.354 36.7804 9.68707 -9.44667 TIMING: 43211000 CPU: 43780.4, 0.00959933/step Wall: 43780.4, 0.00959933/step, 18.1027 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43211000 1951.4475 10501.5350 6875.1192 98.5155 -81660.3725 711.9563 0.0000 0.0000 24398.9621 -37122.8369 310.0652 -61521.7990 -36936.9150 309.9840 248.5986 264.0312 348550.5721 -29.1621 -29.8280 PRESSURE: 43211500 125.813 -59.4015 103.056 -59.4015 -326.885 2.52125 103.056 2.52125 10.4804 GPRESSURE: 43211500 15.0346 -213.802 -5.42417 -178.339 -241.195 -14.9639 -115.543 17.1287 94.2302 PRESSAVG: 43211500 0.0653506 20.4644 -45.1273 20.4644 -17.8467 24.3094 -45.1273 24.3094 2.70772 GPRESSAVG: 43211500 -2.54784 20.7208 -45.3783 20.8351 -17.505 25.1154 -47.1418 24.7663 4.481 TIMING: 43211500 CPU: 43785.2, 0.00957863/step Wall: 43785.2, 0.00957863/step, 18.0624 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43211500 1910.3098 10541.2301 6899.8108 94.6770 -81656.8266 720.3169 0.0000 0.0000 24820.9825 -36669.4996 315.4283 -61490.4820 -36478.8572 311.3325 -63.5305 -43.9767 350832.0014 -5.0245 -5.1906 PRESSURE: 43212000 -99.3804 -116.073 41.2692 -116.073 -82.4599 -136.955 41.2692 -136.955 296.094 GPRESSURE: 43212000 -10.9909 -215.283 87.2006 -156.55 -101.476 -5.13861 89.139 -325.801 291.612 PRESSAVG: 43212000 -13.6874 51.7293 -32.7109 51.7293 -2.01341 -3.38202 -32.7109 -3.38202 37.4486 GPRESSAVG: 43212000 -12.0962 51.8415 -32.0845 51.0626 -2.52103 -5.38144 -31.8606 -3.69257 37.5298 TIMING: 43212000 CPU: 43790, 0.00966162/step Wall: 43790, 0.00966162/step, 18.2175 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43212000 1957.7983 10481.3918 6901.3673 91.7167 -81465.3051 571.2370 0.0000 0.0000 24544.5948 -36917.1992 311.9159 -61461.7941 -36737.4012 311.9368 38.0847 59.7150 350275.0161 7.2493 7.6375 LDB: ============= START OF LOAD BALANCING ============== 43793.2 LDB: ============== END OF LOAD BALANCING =============== 43793.2 LDB: =============== DONE WITH MIGRATION ================ 43793.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43793.6 LDB: Largest compute 2465 load 0.041513 is 12.6% of average load 0.329589 LDB: Average compute 0.012443 is 3.8% of average load 0.329589 LDB: TIME 43793.6 LOAD: AVG 0.329589 MAX 0.350838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43793.6 LOAD: AVG 0.329589 MAX 0.350838 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43793.6 LOAD: AVG 0.329589 MAX 0.348932 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43793.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43793.6 PRESSURE: 43212500 262.876 -454.812 369.715 -454.812 56.2764 -26.5659 369.715 -26.5659 -105.486 GPRESSURE: 43212500 275.27 -351.66 341.42 -166.017 51.666 139.36 262.36 -131.342 -68.3525 PRESSAVG: 43212500 18.7598 58.0373 47.5739 58.0373 -11.4628 43.5736 47.5739 43.5736 -8.21601 GPRESSAVG: 43212500 18.2003 57.3445 45.6653 57.6605 -11.273 45.0357 48.5578 41.6837 -7.96025 TIMING: 43212500 CPU: 43794.9, 0.00966103/step Wall: 43794.9, 0.00966103/step, 18.2151 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43212500 1989.3244 10503.9152 6872.4019 94.8528 -81415.7889 679.6872 0.0000 0.0000 24439.4065 -36836.2010 310.5792 -61275.6074 -36655.5837 311.0531 71.2222 86.1944 351087.0613 -0.3063 -0.3443 PRESSURE: 43213000 -579.391 94.1521 -186.72 94.1521 72.2139 436.539 -186.72 436.539 -160.996 GPRESSURE: 43213000 -392.691 -4.03326 -257.489 -71.9456 -146.421 304.642 -42.2747 271.314 -106.943 PRESSAVG: 43213000 14.189 22.4181 -14.0344 22.4181 -54.5193 49.646 -14.0344 49.646 -38.9906 GPRESSAVG: 43213000 15.4698 23.4155 -14.8446 22.3062 -55.0327 48.7659 -15.3317 50.4091 -39.9703 TIMING: 43213000 CPU: 43799.7, 0.00959306/step Wall: 43799.7, 0.00959306/step, 18.0856 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43213000 1889.8780 10434.3402 6849.3844 81.7251 -81073.3044 512.2190 0.0000 0.0000 24516.3632 -36789.3946 311.5571 -61305.7578 -36615.8764 311.5876 -222.7247 -215.3518 350982.9339 -26.4403 -26.5110 PRESSURE: 43213500 -274.818 193.085 -334.831 193.085 286.81 -93.1027 -334.831 -93.1027 -806.543 GPRESSURE: 43213500 -301.884 109.564 -349.519 -82.2823 282.663 -127.847 -96.6034 -28.7452 -703.915 PRESSAVG: 43213500 62.2526 29.2462 2.29951 29.2462 -46.5606 -14.4746 2.29951 -14.4746 18.6522 GPRESSAVG: 43213500 62.3721 28.8332 3.23555 28.3715 -45.8991 -14.1774 1.95641 -13.8932 18.7872 TIMING: 43213500 CPU: 43804.5, 0.00957906/step Wall: 43804.5, 0.00957906/step, 18.0579 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43213500 1902.7242 10590.6315 6919.1284 90.5245 -81216.9314 562.3417 0.0000 0.0000 24399.7628 -36751.8183 310.0754 -61151.5811 -36569.9042 311.4703 -264.8502 -241.0455 348895.7567 11.4481 11.7534 LDB: ============= START OF LOAD BALANCING ============== 43808.6 LDB: ============== END OF LOAD BALANCING =============== 43808.6 LDB: =============== DONE WITH MIGRATION ================ 43808.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43809 LDB: Largest compute 107 load 0.044286 is 13.4% of average load 0.329485 LDB: Average compute 0.012441 is 3.8% of average load 0.329485 LDB: TIME 43809 LOAD: AVG 0.329485 MAX 0.353632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43809 LOAD: AVG 0.329485 MAX 0.353632 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43809 LOAD: AVG 0.329485 MAX 0.348386 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43809 LDB: =============== DONE WITH MIGRATION ================ 43809 Info: useSync: 1 useProxySync: 0 PRESSURE: 43214000 192.827 180.661 186.909 180.661 -122.712 9.14204 186.909 9.14204 -75.8867 GPRESSURE: 43214000 181.668 316.858 210.451 219.288 -90.2994 128.788 33.9782 -134.399 10.1142 PRESSAVG: 43214000 -17.466 51.1519 -17.7174 51.1519 8.90265 29.2621 -17.7174 29.2621 -6.34478 GPRESSAVG: 43214000 -18.4485 50.6923 -19.454 52.818 9.09294 30.7366 -17.374 28.7052 -6.28855 TIMING: 43214000 CPU: 43809.3, 0.00960529/step Wall: 43809.3, 0.00960528/step, 18.106 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43214000 1887.8842 10517.2196 6921.1994 84.5981 -81392.0724 591.2640 0.0000 0.0000 24706.1278 -36683.7792 313.9687 -61389.9070 -36504.9442 311.1317 -1.9240 33.8276 350857.5209 -4.9694 -5.2147 PRESSURE: 43214500 -327.063 171.948 -89.8009 171.948 -378.069 28.1365 -89.8009 28.1365 330.033 GPRESSURE: 43214500 -289.286 86.6195 -83.4429 98.8848 -249.637 -137.211 -167.969 190.2 229.283 PRESSAVG: 43214500 -18.2264 72.2692 6.08937 72.2692 -13.7079 -17.5039 6.08937 -17.5039 7.00248 GPRESSAVG: 43214500 -16.524 71.746 4.62349 70.4199 -12.6343 -17.0855 6.10947 -16.9658 6.06557 TIMING: 43214500 CPU: 43814.1, 0.00962232/step Wall: 43814.1, 0.00962232/step, 18.1367 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43214500 1893.6928 10426.1055 6883.6849 88.8988 -81106.6136 453.7894 0.0000 0.0000 24564.8571 -36795.5851 312.1734 -61360.4422 -36615.6076 311.1904 -125.0332 -103.2135 350843.0532 -8.3106 -7.6976 PRESSURE: 43215000 -648.171 400.511 -22.6352 400.511 -500.884 -328.893 -22.6352 -328.893 75.0963 GPRESSURE: 43215000 -571.5 237.498 -17.0685 246.727 -410.389 -320.965 -16.6925 -289.358 -15.2326 PRESSAVG: 43215000 4.26048 5.90376 53.619 5.90376 22.673 33.007 53.619 33.007 34.0486 GPRESSAVG: 43215000 3.28044 7.0976 52.981 7.38295 20.8675 33.3569 53.6133 34.6131 35.9524 TIMING: 43215000 CPU: 43818.9, 0.00963525/step Wall: 43818.9, 0.00963526/step, 18.1598 hours remaining, 3939.058594 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: 43215000 1874.2610 10421.5223 6964.5756 91.1825 -81202.1381 523.1593 0.0000 0.0000 24489.3756 -36838.0618 311.2142 -61327.4374 -36653.7242 311.3120 -357.9864 -332.3738 351454.6053 20.3274 20.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43215000 WRITING COORDINATES TO DCD FILE AT STEP 43215000 WRITING COORDINATES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 43824.1 LDB: ============== END OF LOAD BALANCING =============== 43824.1 LDB: =============== DONE WITH MIGRATION ================ 43824.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43824.5 LDB: Largest compute 166 load 0.040309 is 12.2% of average load 0.329744 LDB: Average compute 0.012448 is 3.8% of average load 0.329744 LDB: TIME 43824.5 LOAD: AVG 0.329744 MAX 0.35503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43824.5 LOAD: AVG 0.329744 MAX 0.35503 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43824.5 LOAD: AVG 0.329744 MAX 0.348861 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43824.5 LDB: =============== DONE WITH MIGRATION ================ 43824.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43215500 -403.35 159.951 385.062 159.951 -529.194 301.574 385.062 301.574 -229.698 GPRESSURE: 43215500 -262.217 123.524 374.687 179.942 -596.73 367.838 265.505 216.249 -267.633 PRESSAVG: 43215500 -21.1757 8.25451 37.9668 8.25451 8.37482 -12.4004 37.9668 -12.4004 -0.78522 GPRESSAVG: 43215500 -21.3764 7.48888 37.9034 8.56663 8.18121 -12.1074 37.4786 -15.0376 -1.71458 TIMING: 43215500 CPU: 43823.8, 0.00987366/step Wall: 43823.8, 0.00987366/step, 18.6077 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43215500 1907.3395 10381.9010 6839.4998 84.4803 -81446.0803 793.0024 0.0000 0.0000 24369.4823 -37070.3749 309.6906 -61439.8572 -36883.8662 310.6157 -387.4142 -375.5264 350863.1994 -4.5287 -4.9699 PRESSURE: 43216000 -113.864 171.05 -270.624 171.05 -403.308 64.8472 -270.624 64.8472 -21.2434 GPRESSURE: 43216000 -38.7041 21.3166 -206.908 253.346 -274.131 80.1731 -351.038 -31.9194 -110.765 PRESSAVG: 43216000 23.7265 -29.8597 30.5642 -29.8597 -4.18389 26.9044 30.5642 26.9044 -10.3511 GPRESSAVG: 43216000 24.0023 -29.2695 28.165 -28.661 -4.11944 29.526 29.8503 28.9716 -11.9951 TIMING: 43216000 CPU: 43828.6, 0.00960441/step Wall: 43828.6, 0.00960441/step, 18.099 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43216000 1942.8894 10439.6577 6895.5061 91.3048 -81175.9802 425.1443 0.0000 0.0000 24423.8327 -36957.6452 310.3812 -61381.4780 -36790.1120 310.5536 -179.4720 -141.1998 350165.7920 3.0638 2.6293 PRESSURE: 43216500 -159.949 -71.1241 53.5844 -71.1241 -106.761 -144.041 53.5844 -144.041 -876.105 GPRESSURE: 43216500 -198.695 -49.8165 177.192 1.04506 -39.1371 -69.0905 -62.2715 65.3919 -819.402 PRESSAVG: 43216500 1.69808 -55.2566 54.8127 -55.2566 -18.6395 40.4701 54.8127 40.4701 12.125 GPRESSAVG: 43216500 1.95443 -54.0163 54.1794 -54.2657 -19.0187 40.7711 54.4902 42.1064 12.7982 TIMING: 43216500 CPU: 43833.4, 0.00957536/step Wall: 43833.4, 0.00957536/step, 18.0429 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43216500 1947.6035 10554.6072 6877.3816 99.7088 -81034.0689 491.2362 0.0000 0.0000 24474.2425 -36589.2890 311.0219 -61063.5316 -36402.6049 312.2994 -380.9384 -352.4116 351805.8391 -1.6055 -1.4220 LDB: ============= START OF LOAD BALANCING ============== 43839.4 LDB: ============== END OF LOAD BALANCING =============== 43839.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43839.4 LDB: ============= START OF LOAD BALANCING ============== 43839.8 LDB: Largest compute 2558 load 0.042938 is 13.1% of average load 0.327929 LDB: Average compute 0.012404 is 3.8% of average load 0.327929 LDB: TIME 43839.8 LOAD: AVG 0.327929 MAX 0.35097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43839.8 LOAD: AVG 0.327929 MAX 0.35097 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43839.8 LOAD: AVG 0.327929 MAX 0.347146 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43839.8 LDB: =============== DONE WITH MIGRATION ================ 43839.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43217000 75.9966 -162.899 179.667 -162.899 -304.552 287.36 179.667 287.36 445.236 GPRESSURE: 43217000 47.6622 -180.37 228.864 -217.958 -220.021 345.371 107.739 220.056 479.65 PRESSAVG: 43217000 0.455162 -1.0226 5.87788 -1.0226 -17.3102 10.2528 5.87788 10.2528 15.0683 GPRESSAVG: 43217000 1.88441 -1.50224 5.84437 0.0526931 -18.0515 10.3559 6.45154 9.3068 12.1435 TIMING: 43217000 CPU: 43838.2, 0.00957632/step Wall: 43838.2, 0.00957632/step, 18.0434 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43217000 1919.0606 10550.7442 6920.4531 92.4729 -81335.5412 767.7892 0.0000 0.0000 24551.5086 -36533.5126 312.0038 -61085.0212 -36355.5803 312.5638 72.2271 102.4305 351698.4656 -0.5956 -1.3412 PRESSURE: 43217500 384.004 -203.195 255.951 -203.195 -54.2919 324.989 255.951 324.989 -572.163 GPRESSURE: 43217500 448.189 -266.359 271.701 -19.4007 5.77692 414.162 257.738 198.011 -620.757 PRESSAVG: 43217500 41.6214 -5.80995 -12.926 -5.80995 7.10856 -1.38905 -12.926 -1.38905 6.00639 GPRESSAVG: 43217500 43.3206 -6.00455 -11.225 -3.92144 8.15012 -0.470093 -13.6846 -0.935762 5.07623 TIMING: 43217500 CPU: 43843, 0.00959719/step Wall: 43843, 0.00959719/step, 18.0814 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43217500 1923.9264 10493.2890 6879.9133 87.0738 -81149.6739 478.0871 0.0000 0.0000 24515.2272 -36772.1571 311.5427 -61287.3843 -36586.2968 310.9460 -80.8169 -55.5969 349795.7372 18.2455 18.8490 PRESSURE: 43218000 -396.066 188.629 40.8642 188.629 386.498 -193.752 40.8642 -193.752 372.307 GPRESSURE: 43218000 -248.533 123.116 87.7189 107.615 350.193 -276.733 -12.5084 -210.554 452.554 PRESSAVG: 43218000 -20.5915 -7.49803 23.4589 -7.49803 33.4401 11.5471 23.4589 11.5471 6.34589 GPRESSAVG: 43218000 -21.5476 -8.74533 21.8449 -7.0323 33.5572 10.8735 23.6203 11.8724 8.50867 TIMING: 43218000 CPU: 43847.8, 0.00958477/step Wall: 43847.8, 0.00958477/step, 18.0566 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43218000 1955.3951 10489.2718 6832.1895 82.2223 -81518.5937 858.7938 0.0000 0.0000 24323.8432 -36976.8781 309.1106 -61300.7212 -36806.3738 310.5020 120.9131 184.7378 350370.3345 6.3982 6.8394 PRESSURE: 43218500 481.494 358.695 143.894 358.695 -646.233 397.255 143.894 397.255 260.427 GPRESSURE: 43218500 299.559 235.312 126.408 206.657 -375.79 461.411 162.756 214.301 265.74 PRESSAVG: 43218500 -6.1022 -17.2278 -6.75324 -17.2278 4.77468 -5.89492 -6.75324 -5.89492 8.46607 GPRESSAVG: 43218500 -6.84021 -16.9331 -7.56464 -16.0348 3.99828 -5.54644 -5.74076 -4.58052 7.60979 TIMING: 43218500 CPU: 43852.6, 0.0095274/step Wall: 43852.6, 0.0095274/step, 17.9472 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43218500 1884.4360 10434.4676 6853.7333 90.2449 -81294.7825 662.3954 0.0000 0.0000 24452.3693 -36917.1359 310.7439 -61369.5053 -36736.2930 310.9319 31.8960 63.1695 350501.9597 2.3795 1.5893 LDB: ============= START OF LOAD BALANCING ============== 43854.8 LDB: ============== END OF LOAD BALANCING =============== 43854.8 LDB: =============== DONE WITH MIGRATION ================ 43854.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43855.1 LDB: Largest compute 1486 load 0.041399 is 12.6% of average load 0.329307 LDB: Average compute 0.012460 is 3.8% of average load 0.329307 LDB: TIME 43855.1 LOAD: AVG 0.329307 MAX 0.3556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43855.1 LOAD: AVG 0.329307 MAX 0.3556 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43855.1 LOAD: AVG 0.329307 MAX 0.348529 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43855.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43855.1 PRESSURE: 43219000 36.6845 -143.917 -24.3229 -143.917 167.944 -297.455 -24.3229 -297.455 68.6227 GPRESSURE: 43219000 219.775 -216.99 -227.56 -181.067 -17.4293 -250.877 -51.5957 -281.208 81.4324 PRESSAVG: 43219000 59.6216 71.4953 -33.6653 71.4953 -65.5226 -6.02268 -33.6653 -6.02268 -17.3607 GPRESSAVG: 43219000 59.9015 71.2543 -32.665 71.4593 -66.9073 -5.21524 -33.3918 -5.22561 -16.0579 TIMING: 43219000 CPU: 43857.3, 0.00955477/step Wall: 43857.3, 0.00955477/step, 17.9975 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43219000 1943.4795 10427.4114 6910.8936 106.3045 -81622.3190 732.3404 0.0000 0.0000 24274.1774 -37227.7122 308.4794 -61501.8896 -37049.9535 310.1018 91.0839 94.5928 350440.1172 -7.7539 -7.6879 PRESSURE: 43219500 -180.841 -8.90034 -157.54 -8.90034 -534.321 -164.517 -157.54 -164.517 -31.7357 GPRESSURE: 43219500 -261.012 -98.1397 -294.47 24.4674 -457.233 -121.574 -105.863 -166.266 -23.7056 PRESSAVG: 43219500 -66.5367 6.82346 -17.3479 6.82346 68.4151 -54.0211 -17.3479 -54.0211 33.3813 GPRESSAVG: 43219500 -67.0889 5.45235 -19.2854 7.21041 69.4305 -55.212 -17.0274 -54.404 33.0361 TIMING: 43219500 CPU: 43862.2, 0.00965164/step Wall: 43862.2, 0.00965164/step, 18.1786 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43219500 1878.3132 10386.4513 6867.3538 90.1671 -81825.0738 797.7431 0.0000 0.0000 24407.3909 -37397.6544 310.1723 -61805.0453 -37218.0190 308.8819 -248.9660 -247.3168 348433.0445 11.7532 11.7926 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 -497.77 -297.773 -428.19 -297.773 -287.12 2.97198 -428.19 2.97198 -264.436 GPRESSURE: 43220000 -486.68 -314.713 -419.098 -147.67 -155.719 -40.0758 -388.811 -9.08989 -293.159 PRESSAVG: 43220000 -84.0321 -52.4785 -5.62423 -52.4785 33.0724 14.7895 -5.62423 14.7895 35.3158 GPRESSAVG: 43220000 -84.8006 -50.2844 -2.82964 -53.138 34.6841 15.9424 -5.35633 14.2148 35.2198 TIMING: 43220000 CPU: 43867, 0.00967938/step Wall: 43867, 0.00967938/step, 18.2295 hours remaining, 3939.058594 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: 43220000 1987.8527 10507.4576 6886.7284 82.9822 -81273.5027 639.5409 0.0000 0.0000 24074.0831 -37094.8577 305.9366 -61168.9408 -36932.4017 309.2793 -349.7752 -311.8529 350928.7300 -5.2146 -4.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43220000 LDB: ============= START OF LOAD BALANCING ============== 43870.2 LDB: ============== END OF LOAD BALANCING =============== 43870.2 LDB: =============== DONE WITH MIGRATION ================ 43870.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43870.5 LDB: Largest compute 2557 load 0.040259 is 12.3% of average load 0.328425 LDB: Average compute 0.012354 is 3.8% of average load 0.328425 LDB: TIME 43870.5 LOAD: AVG 0.328425 MAX 0.351172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43870.5 LOAD: AVG 0.328425 MAX 0.351172 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43870.5 LOAD: AVG 0.328425 MAX 0.34751 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43870.6 LDB: =============== DONE WITH MIGRATION ================ 43870.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43220500 -190.808 -35.8423 -347.423 -35.8423 80.1142 -48.6457 -347.423 -48.6457 -113.046 GPRESSURE: 43220500 -284.964 -142.575 -398.626 -52.6551 305.156 16.9886 -411.462 -30.4967 -75.9622 PRESSAVG: 43220500 -56.114 -25.735 -3.33909 -25.735 37.9278 -4.69742 -3.33909 -4.69742 24.7368 GPRESSAVG: 43220500 -54.0824 -27.6579 -6.39646 -26.6901 38.9162 -2.54619 -2.36491 -6.8225 23.3754 TIMING: 43220500 CPU: 43871.9, 0.00968992/step Wall: 43871.9, 0.00968992/step, 18.248 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43220500 1878.9786 10437.2350 6809.9206 96.3979 -81463.3575 741.1002 0.0000 0.0000 24370.5150 -37129.2102 309.7037 -61499.7252 -36945.3401 310.3134 -74.5801 -18.5901 352326.2107 2.1835 2.7364 PRESSURE: 43221000 112.975 221.694 -135.45 221.694 -363.173 -186.848 -135.45 -186.848 -27.5739 GPRESSURE: 43221000 115.746 161.882 -161.283 272.516 -304.082 -156.221 -230.465 67.0875 29.9135 PRESSAVG: 43221000 -19.6127 -3.51156 -10.8122 -3.51156 -27.3566 0.78872 -10.8122 0.78872 -17.4073 GPRESSAVG: 43221000 -20.3508 -2.87255 -9.61784 -2.92153 -26.1138 0.239748 -10.9098 2.03121 -16.1078 TIMING: 43221000 CPU: 43876.7, 0.00963119/step Wall: 43876.7, 0.00963119/step, 18.1361 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43221000 1895.2632 10462.5011 6883.7837 89.0026 -81595.7538 896.4031 0.0000 0.0000 24456.8124 -36911.9878 310.8004 -61368.8001 -36738.8036 310.8806 -92.5907 -52.8075 351950.9235 -21.4589 -20.8575 PRESSURE: 43221500 170.449 -97.7958 -60.0637 -97.7958 188.601 96.2442 -60.0637 96.2442 110.775 GPRESSURE: 43221500 134.24 -126.101 -189.265 105.778 250.619 51.4993 -91.473 39.5816 145.358 PRESSAVG: 43221500 20.5093 -30.6927 -9.65789 -30.6927 13.9641 -19.0064 -9.65789 -19.0064 6.64719 GPRESSAVG: 43221500 19.4101 -30.0058 -9.24791 -31.4277 15.199 -19.7015 -11.0723 -18.176 7.16724 TIMING: 43221500 CPU: 43881.5, 0.00965817/step Wall: 43881.5, 0.00965817/step, 18.1855 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43221500 1925.2570 10465.1073 6877.6334 104.9349 -81611.0670 792.8098 0.0000 0.0000 24485.2413 -36960.0833 311.1616 -61445.3246 -36780.2458 311.5454 156.6082 176.7390 350698.0838 13.7069 13.9254 LDB: ============= START OF LOAD BALANCING ============== 43885.6 LDB: ============== END OF LOAD BALANCING =============== 43885.6 LDB: =============== DONE WITH MIGRATION ================ 43885.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43886 LDB: Largest compute 254 load 0.041502 is 12.6% of average load 0.329429 LDB: Average compute 0.012434 is 3.8% of average load 0.329429 LDB: TIME 43886 LOAD: AVG 0.329429 MAX 0.353576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43886 LOAD: AVG 0.329429 MAX 0.353576 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43886 LOAD: AVG 0.329429 MAX 0.348777 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43886 LDB: =============== DONE WITH MIGRATION ================ 43886 Info: useSync: 1 useProxySync: 0 PRESSURE: 43222000 592.846 -2.95567 194.83 -2.95567 160.029 216.151 194.83 216.151 -259.674 GPRESSURE: 43222000 646.896 7.59343 134.033 -174.295 195.111 134.465 323.876 396.065 -291.234 PRESSAVG: 43222000 -14.918 50.2821 27.4412 50.2821 8.6643 -21.1889 27.4412 -21.1889 12.6641 GPRESSAVG: 43222000 -14.8731 48.9566 27.781 50.636 8.70705 -20.4717 28.5052 -21.286 13.2322 TIMING: 43222000 CPU: 43886.3, 0.00967365/step Wall: 43886.3, 0.00967365/step, 18.2133 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43222000 1887.5716 10389.8337 6939.2594 81.2841 -81619.6404 861.2794 0.0000 0.0000 24339.6336 -37120.7786 309.3112 -61460.4122 -36941.5011 309.7835 164.4006 183.5908 349527.5071 2.1368 2.3554 PRESSURE: 43222500 -410.099 -82.6751 -155.125 -82.6751 -68.6288 275.466 -155.125 275.466 -162.416 GPRESSURE: 43222500 -503.242 70.4539 -148.294 -210.708 38.1233 331.446 -166.303 295.753 -108.005 PRESSAVG: 43222500 -11.6236 40.1117 -12.9334 40.1117 -14.7508 25.7654 -12.9334 25.7654 -9.51982 GPRESSAVG: 43222500 -11.249 42.5923 -14.0797 42.0447 -15.5889 26.1127 -11.5706 25.6494 -9.01809 TIMING: 43222500 CPU: 43891.1, 0.0096095/step Wall: 43891.1, 0.0096095/step, 18.0912 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43222500 1910.1414 10416.0829 6873.6583 100.5429 -81502.7650 747.4850 0.0000 0.0000 24444.1169 -37010.7377 310.6390 -61454.8545 -36824.3838 310.6055 -213.7148 -191.0414 350758.3753 -11.9647 -11.9520 PRESSURE: 43223000 2.94352 1.92675 200.516 1.92675 591.525 204.211 200.516 204.211 -108.08 GPRESSURE: 43223000 133.059 62.3483 119.901 24.1655 459.197 200.374 184.101 246.819 -58.2498 PRESSAVG: 43223000 -12.1785 -5.97908 68.9648 -5.97908 -19.2911 -44.0743 68.9648 -44.0743 17.125 GPRESSAVG: 43223000 -13.3255 -4.69874 69.6878 -5.12814 -17.456 -44.6234 67.4598 -42.6683 15.5766 TIMING: 43223000 CPU: 43896, 0.00963834/step Wall: 43896, 0.00963834/step, 18.1442 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43223000 1882.0507 10474.2389 6934.6430 80.9274 -81509.4821 820.8715 0.0000 0.0000 24393.2877 -36923.4630 309.9931 -61316.7507 -36746.7561 310.5317 162.1297 178.0022 350407.1301 -4.7815 -5.0683 LDB: ============= START OF LOAD BALANCING ============== 43901.1 LDB: ============== END OF LOAD BALANCING =============== 43901.1 LDB: =============== DONE WITH MIGRATION ================ 43901.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43901.4 LDB: Largest compute 2560 load 0.040900 is 12.4% of average load 0.329496 LDB: Average compute 0.012441 is 3.8% of average load 0.329496 LDB: TIME 43901.5 LOAD: AVG 0.329496 MAX 0.363036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43901.5 LOAD: AVG 0.329496 MAX 0.363036 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43901.5 LOAD: AVG 0.329496 MAX 0.348903 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43901.5 LDB: =============== DONE WITH MIGRATION ================ 43901.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43223500 -417.542 160.851 -14.6084 160.851 -563.185 -199.847 -14.6084 -199.847 -314.821 GPRESSURE: 43223500 -573.525 107.06 28.019 237.109 -447.818 -151.096 150.013 -188.918 -222.858 PRESSAVG: 43223500 1.94799 51.4411 62.2383 51.4411 18.3155 -41.0245 62.2383 -41.0245 -31.9197 GPRESSAVG: 43223500 1.10381 48.719 63.8767 51.111 16.78 -42.1813 61.5596 -41.0291 -31.7994 TIMING: 43223500 CPU: 43900.8, 0.00972502/step Wall: 43900.8, 0.00972502/step, 18.306 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43223500 1927.8467 10431.5747 6852.9498 97.8384 -81220.6094 587.6353 0.0000 0.0000 24269.3290 -37053.4354 308.4178 -61322.7644 -36881.1029 310.8804 -431.8494 -414.7335 351450.6748 -3.8854 -4.6385 PRESSURE: 43224000 -209.782 199.595 232.251 199.595 36.3989 7.54331 232.251 7.54331 407.297 GPRESSURE: 43224000 -100.962 181.187 285.818 -85.1057 -37.69 52.34 131.971 101.947 366.352 PRESSAVG: 43224000 -34.9998 46.3626 54.0012 46.3626 37.7217 -23.4108 54.0012 -23.4108 -12.1465 GPRESSAVG: 43224000 -32.062 46.4058 52.473 45.0617 35.7288 -22.8448 54.0121 -27.1193 -13.009 TIMING: 43224000 CPU: 43905.6, 0.0096479/step Wall: 43905.6, 0.0096479/step, 18.1595 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43224000 1927.0480 10508.1004 6812.2806 99.9632 -81709.8733 1023.7173 0.0000 0.0000 24486.1317 -36852.6322 311.1729 -61338.7638 -36674.1130 310.3365 77.9714 75.8999 350928.8752 -3.1415 -3.1141 PRESSURE: 43224500 -111.39 123.658 78.7011 123.658 -351.475 -68.0044 78.7011 -68.0044 -510.126 GPRESSURE: 43224500 -124.066 12.9723 32.3681 53.1171 -307.407 -232.113 91.2374 80.5088 -472.882 PRESSAVG: 43224500 -4.59066 -67.4435 34.4459 -67.4435 -22.8557 -22.128 34.4459 -22.128 10.3585 GPRESSAVG: 43224500 -5.62382 -65.0924 34.948 -67.4943 -19.96 -22.6731 31.1401 -19.0964 11.3766 TIMING: 43224500 CPU: 43910.4, 0.00956466/step Wall: 43910.4, 0.00956466/step, 18.0015 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43224500 1897.7253 10379.2552 6834.3255 82.9233 -81098.9414 596.5293 0.0000 0.0000 24287.0849 -37021.0979 308.6434 -61308.1828 -36842.0290 310.4870 -324.3308 -301.4516 352270.6658 -5.6959 -4.7358 LDB: ============= START OF LOAD BALANCING ============== 43916.5 LDB: ============== END OF LOAD BALANCING =============== 43916.5 LDB: =============== DONE WITH MIGRATION ================ 43916.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43916.9 LDB: Largest compute 107 load 0.043138 is 13.1% of average load 0.328691 LDB: Average compute 0.012435 is 3.8% of average load 0.328691 LDB: TIME 43916.9 LOAD: AVG 0.328691 MAX 0.354764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43916.9 LOAD: AVG 0.328691 MAX 0.354764 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43916.9 LOAD: AVG 0.328691 MAX 0.347895 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43916.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43916.9 PRESSURE: 43225000 -569.136 348.017 -353.729 348.017 29.7507 -291.09 -353.729 -291.09 -371.414 GPRESSURE: 43225000 -467.166 198.143 -484.677 260.966 20.859 -304.473 -77.6664 -221.788 -363.224 PRESSAVG: 43225000 65.7535 -19.6674 38.2632 -19.6674 -31.6087 -3.63872 38.2632 -3.63872 40.2985 GPRESSAVG: 43225000 66.414 -20.1942 37.8814 -20.7469 -34.2946 -2.70926 37.9446 -2.85869 39.0371 TIMING: 43225000 CPU: 43915.3, 0.0096719/step Wall: 43915.3, 0.0096719/step, 18.202 hours remaining, 3939.058594 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: 43225000 1866.5684 10476.6531 6864.9257 90.0713 -81231.2413 558.6638 0.0000 0.0000 24433.7991 -36940.5598 310.5079 -61374.3589 -36749.9849 310.7454 -303.5997 -269.8436 350650.1273 24.8144 23.7189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43225000 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: 43225500 251.133 152.05 302.67 152.05 -195.851 112.719 302.67 112.719 295.083 GPRESSURE: 43225500 150.452 -8.10285 336.239 38.4077 -21.1411 83.046 261.73 259.313 253.828 PRESSAVG: 43225500 47.3187 -62.0207 88.2505 -62.0207 -4.45203 -31.6761 88.2505 -31.6761 -7.04449 GPRESSAVG: 43225500 44.8329 -62.7338 86.927 -62.3237 -3.75362 -31.4365 89.1239 -29.5442 -7.1456 TIMING: 43225500 CPU: 43920.1, 0.00968234/step Wall: 43920.1, 0.00968234/step, 18.2203 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43225500 1932.3132 10334.4963 6857.8324 93.9338 -81667.4497 880.3959 0.0000 0.0000 24413.9972 -37154.4809 310.2563 -61568.4781 -36979.1628 310.3235 116.7884 127.7129 350765.7092 11.9407 11.3112 PRESSURE: 43226000 130.582 -88.1519 -60.2488 -88.1519 53.7426 31.4022 -60.2488 31.4022 -202.088 GPRESSURE: 43226000 169.225 -102.865 -50.6311 -212.85 61.9037 -52.904 141.305 120.612 -126.403 PRESSAVG: 43226000 58.1008 -53.6719 43.1102 -53.6719 -17.5956 -27.1348 43.1102 -27.1348 -25.0663 GPRESSAVG: 43226000 58.2728 -55.6946 43.5984 -52.9007 -18.7363 -26.6463 43.4121 -30.8097 -25.2528 TIMING: 43226000 CPU: 43924.9, 0.00965855/step Wall: 43924.9, 0.00965855/step, 18.1742 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43226000 1860.3565 10466.8541 6839.6845 86.2589 -81139.6943 444.1802 0.0000 0.0000 24254.3624 -37187.9977 308.2276 -61442.3602 -37010.5287 309.9304 -5.9212 34.9088 351469.2133 5.1463 4.7612 PRESSURE: 43226500 368.729 27.2686 205.777 27.2686 -69.5068 45.4544 205.777 45.4544 -11.0327 GPRESSURE: 43226500 387.299 -15.6375 123.457 -129.184 -73.8149 -21.2059 237.084 5.87904 111.752 PRESSAVG: 43226500 27.078 -70.2503 -6.37536 -70.2503 -29.802 -35.3864 -6.37536 -35.3864 23.5232 GPRESSAVG: 43226500 27.3424 -71.0891 -7.6437 -67.2796 -27.9071 -36.3694 -6.06678 -32.6918 23.3328 TIMING: 43226500 CPU: 43929.7, 0.00960151/step Wall: 43929.7, 0.00960151/step, 18.0655 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43226500 1933.0341 10473.0541 6818.4856 85.3941 -81371.5009 738.7984 0.0000 0.0000 24310.2704 -37012.4643 308.9381 -61322.7347 -36835.9203 309.9480 96.0632 141.7455 351139.9609 6.9331 7.5894 LDB: ============= START OF LOAD BALANCING ============== 43931.9 LDB: ============== END OF LOAD BALANCING =============== 43931.9 LDB: =============== DONE WITH MIGRATION ================ 43931.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43932.3 LDB: Largest compute 2694 load 0.042930 is 13.0% of average load 0.330239 LDB: Average compute 0.012424 is 3.8% of average load 0.330239 LDB: TIME 43932.3 LOAD: AVG 0.330239 MAX 0.351958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43932.3 LOAD: AVG 0.330239 MAX 0.351958 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43932.3 LOAD: AVG 0.330239 MAX 0.349046 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43932.3 LDB: =============== DONE WITH MIGRATION ================ 43932.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43227000 710.094 95.4568 76.6105 95.4568 697.181 -36.8498 76.6105 -36.8498 -230.298 GPRESSURE: 43227000 793.001 -96.3563 26.1041 151.287 706.625 -24.2619 113.257 47.3459 -220.965 PRESSAVG: 43227000 -0.900655 19.6608 56.0324 19.6608 0.129987 13.5087 56.0324 13.5087 -10.81 GPRESSAVG: 43227000 -1.61012 20.9897 55.974 16.7765 -0.0250501 13.8564 56.8595 11.7395 -10.9011 TIMING: 43227000 CPU: 43934.5, 0.00957399/step Wall: 43934.5, 0.00957399/step, 18.0124 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43227000 1925.0793 10382.1690 6859.5685 75.8374 -81320.9375 804.6609 0.0000 0.0000 24236.0157 -37037.6067 307.9944 -61273.6225 -36858.3210 310.4703 392.3256 426.2206 349976.7803 -3.8602 -4.1788 PRESSURE: 43227500 -303.336 13.0604 -544.962 13.0604 25.7709 346.014 -544.962 346.014 -68.7694 GPRESSURE: 43227500 -200.023 -10.5124 -532.83 -109.2 40.4674 330.24 -380.766 429.853 -126.53 PRESSAVG: 43227500 -46.9007 -6.22559 32.5989 -6.22559 55.2255 -1.25699 32.5989 -1.25699 41.3405 GPRESSAVG: 43227500 -46.582 -3.91361 31.4187 -6.12773 56.06 -2.01518 34.1862 -1.98878 42.0349 TIMING: 43227500 CPU: 43939.3, 0.00950972/step Wall: 43939.3, 0.00950971/step, 17.8901 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43227500 1929.9366 10421.3566 6894.2267 86.1404 -81075.2653 739.0005 0.0000 0.0000 24321.6731 -36682.9313 309.0830 -61004.6044 -36506.6446 310.9579 -115.4449 -95.3618 352333.7161 16.5551 17.1710 PRESSURE: 43228000 89.7743 -108.028 84.9313 -108.028 155.636 130.125 84.9313 130.125 115.087 GPRESSURE: 43228000 36.1795 -186.391 -104.542 -161.508 179.769 79.5995 293.028 44.5467 209.48 PRESSAVG: 43228000 -42.5186 42.8 29.4071 42.8 9.15191 -25.6579 29.4071 -25.6579 8.86995 GPRESSAVG: 43228000 -43.7183 41.4172 29.6931 42.9041 9.24459 -27.021 31.5927 -26.0335 9.79264 TIMING: 43228000 CPU: 43944, 0.00954027/step Wall: 43944, 0.00954027/step, 17.9463 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43228000 1927.8828 10491.3228 6828.9801 86.9158 -81300.2985 679.7311 0.0000 0.0000 24249.6857 -37035.7803 308.1682 -61285.4659 -36849.6561 310.7734 120.1659 141.8097 351166.1555 -8.1656 -8.2270 LDB: ============= START OF LOAD BALANCING ============== 43947.2 LDB: ============== END OF LOAD BALANCING =============== 43947.2 LDB: =============== DONE WITH MIGRATION ================ 43947.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43947.6 LDB: Largest compute 254 load 0.041621 is 12.6% of average load 0.329718 LDB: Average compute 0.012457 is 3.8% of average load 0.329718 LDB: TIME 43947.6 LOAD: AVG 0.329718 MAX 0.355487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43947.6 LOAD: AVG 0.329718 MAX 0.355487 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43947.6 LOAD: AVG 0.329718 MAX 0.34927 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43947.6 LDB: =============== DONE WITH MIGRATION ================ 43947.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43228500 182.227 -5.27361 -259.341 -5.27361 82.9225 118.15 -259.341 118.15 -114.537 GPRESSURE: 43228500 284.95 -1.5673 -209.873 59.125 90.6922 34.7951 -208.854 39.0963 -146.483 PRESSAVG: 43228500 14.9396 63.5518 29.2089 63.5518 -3.26008 36.7811 29.2089 36.7811 -6.67338 GPRESSAVG: 43228500 16.0368 62.6205 28.7258 63.2033 -2.36081 38.5366 28.1579 37.4559 -6.4092 TIMING: 43228500 CPU: 43948.9, 0.00967499/step Wall: 43948.9, 0.00967499/step, 18.1984 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43228500 1907.9676 10346.9971 6839.4080 80.3593 -81470.8694 779.9010 0.0000 0.0000 24234.0237 -37282.2127 307.9691 -61516.2363 -37109.1682 309.6320 50.2042 76.3865 351039.2416 1.6687 2.4223 PRESSURE: 43229000 206.579 -202.842 123.64 -202.842 -309.902 -452.612 123.64 -452.612 109.706 GPRESSURE: 43229000 103.214 -168.004 115.055 -61.6551 -254.461 -497.543 88.1171 -511.497 274.706 PRESSAVG: 43229000 -39.7563 4.82679 53.702 4.82679 36.6895 57.5469 53.702 57.5469 17.6459 GPRESSAVG: 43229000 -39.9611 4.38023 52.5052 4.03724 38.4929 56.6247 52.1409 56.3122 18.3051 TIMING: 43229000 CPU: 43953.7, 0.00963212/step Wall: 43953.7, 0.00963212/step, 18.1164 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43229000 1831.7242 10270.7179 6830.2420 86.2344 -81135.0337 478.1722 0.0000 0.0000 24297.0710 -37340.8719 308.7703 -61637.9429 -37160.3606 308.4206 2.1278 41.1530 350721.4986 4.8597 5.6123 PRESSURE: 43229500 124.08 -48.4538 140.901 -48.4538 -69.1618 -464.492 140.901 -464.492 319.672 GPRESSURE: 43229500 143.037 17.2379 36.2749 -54.7748 -92.3249 -436.171 194.361 -446.963 372.46 PRESSAVG: 43229500 66.0545 44.7615 30.837 44.7615 -4.27011 -39.6449 30.837 -39.6449 8.11637 GPRESSAVG: 43229500 67.1319 45.9875 31.894 44.0933 -3.69874 -39.835 30.4534 -40.265 8.73383 TIMING: 43229500 CPU: 43958.5, 0.0095732/step Wall: 43958.5, 0.0095732/step, 18.0043 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43229500 1902.1994 10362.6554 6842.0439 91.1224 -81435.7738 681.7797 0.0000 0.0000 24375.9697 -37180.0032 309.7730 -61555.9729 -37004.1497 309.3050 124.8634 141.0572 350280.9692 23.3002 24.0557 LDB: ============= START OF LOAD BALANCING ============== 43962.6 LDB: ============== END OF LOAD BALANCING =============== 43962.6 LDB: =============== DONE WITH MIGRATION ================ 43962.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43963 LDB: Largest compute 2560 load 0.039905 is 12.1% of average load 0.328844 LDB: Average compute 0.012437 is 3.8% of average load 0.328844 LDB: TIME 43963 LOAD: AVG 0.328844 MAX 0.3504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43963 LOAD: AVG 0.328844 MAX 0.3504 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43963 LOAD: AVG 0.328844 MAX 0.347697 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43963 LDB: =============== DONE WITH MIGRATION ================ 43963 Info: useSync: 1 useProxySync: 0 PRESSURE: 43230000 236.014 1.09977 206.02 1.09977 -75.6683 -488.057 206.02 -488.057 23.1696 GPRESSURE: 43230000 151.429 112.806 106.408 -48.8449 135.786 -412.768 54.217 -201.968 58.8032 PRESSAVG: 43230000 24.506 26.2048 22.5888 26.2048 -65.1575 -18.1427 22.5888 -18.1427 2.9859 GPRESSAVG: 43230000 24.0724 25.381 21.8547 24.9618 -65.384 -17.0738 21.5069 -17.7964 4.91475 TIMING: 43230000 CPU: 43963.3, 0.00958439/step Wall: 43963.3, 0.00958439/step, 18.024 hours remaining, 3939.058594 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: 43230000 1986.3937 10407.3722 6886.0746 86.3877 -81357.2213 579.1202 0.0000 0.0000 24140.5750 -37271.2978 306.7816 -61411.8728 -37099.3920 309.0246 61.1719 115.3395 349483.0871 -12.5552 -12.1323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43230000 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: 43230500 190.509 -80.7754 -141.061 -80.7754 311.145 186.689 -141.061 186.689 323.233 GPRESSURE: 43230500 197.311 -74.4953 9.99246 -244.278 328.879 117.508 -37.1299 -71.6679 415.557 PRESSAVG: 43230500 105.865 -0.960121 -15.839 -0.960121 -54.1021 10.7164 -15.839 10.7164 -3.34846 GPRESSAVG: 43230500 106.869 -3.77729 -14.4302 -2.44611 -54.2962 9.32493 -16.5038 9.40196 -5.46179 TIMING: 43230500 CPU: 43968.1, 0.00955714/step Wall: 43968.1, 0.00955714/step, 17.9714 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43230500 1918.5803 10340.9037 6833.4183 86.0743 -81473.9824 700.1977 0.0000 0.0000 24270.2514 -37324.5566 308.4295 -61594.8081 -37150.0238 308.1644 274.9624 313.9158 350839.5415 16.1381 15.7037 PRESSURE: 43231000 -242.476 97.0529 96.971 97.0529 293.573 -40.6724 96.971 -40.6724 591.158 GPRESSURE: 43231000 -141.12 48.5522 162.203 107.153 422.997 -37.5698 52.3997 -94.8637 489.963 PRESSAVG: 43231000 20.2034 -21.5305 9.38683 -21.5305 -42.7622 22.3273 9.38683 22.3273 -24.5129 GPRESSAVG: 43231000 20.354 -19.8362 10.4514 -24.0173 -43.7133 21.3005 8.77812 24.5369 -25.2464 TIMING: 43231000 CPU: 43972.8, 0.00952462/step Wall: 43972.8, 0.00952462/step, 17.9089 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43231000 1853.4697 10311.5343 6887.8257 84.1163 -81472.1311 514.5198 0.0000 0.0000 24327.4968 -37493.1686 309.1570 -61820.6654 -37306.6716 308.2195 214.0849 257.2798 348713.7874 -15.6906 -16.2019 LDB: ============= START OF LOAD BALANCING ============== 43977.9 LDB: ============== END OF LOAD BALANCING =============== 43977.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43977.9 LDB: ============= START OF LOAD BALANCING ============== 43978.3 LDB: Largest compute 78 load 0.041870 is 12.7% of average load 0.329156 LDB: Average compute 0.012452 is 3.8% of average load 0.329156 LDB: TIME 43978.3 LOAD: AVG 0.329156 MAX 0.354064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43978.3 LOAD: AVG 0.329156 MAX 0.354064 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43978.3 LOAD: AVG 0.329156 MAX 0.348509 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43978.3 LDB: =============== DONE WITH MIGRATION ================ 43978.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43231500 -36.5364 -203.029 -260.345 -203.029 -626.285 184.911 -260.345 184.911 353.576 GPRESSURE: 43231500 -88.6953 -230.832 -198.957 -240.3 -455.067 313.794 -197.542 82.2958 307.346 PRESSAVG: 43231500 29.4498 23.9955 -66.192 23.9955 -19.0915 49.8189 -66.192 49.8189 -29.6816 GPRESSAVG: 43231500 29.8146 23.865 -69.5296 24.778 -19.2787 50.7028 -66.0778 46.7797 -29.2643 TIMING: 43231500 CPU: 43977.6, 0.00962962/step Wall: 43977.6, 0.00962962/step, 18.105 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43231500 1888.7707 10451.3423 6852.8772 90.3476 -81627.6767 816.7892 0.0000 0.0000 24326.8773 -37200.6723 309.1491 -61527.5497 -37026.7127 309.4431 -103.0820 -78.8054 350436.8381 -6.4411 -6.2428 PRESSURE: 43232000 162.742 247.723 43.1614 247.723 -635.092 89.096 43.1614 89.096 -337.112 GPRESSURE: 43232000 142.418 183.995 61.7062 46.5337 -484.849 0.436552 108.578 18.4388 -339.793 PRESSAVG: 43232000 -8.18847 62.7123 -0.876638 62.7123 17.3702 -28.1608 -0.876638 -28.1608 35.6797 GPRESSAVG: 43232000 -8.44826 63.8651 0.105272 60.4026 17.8516 -28.0843 -1.13285 -29.4985 33.0993 TIMING: 43232000 CPU: 43982.4, 0.00954463/step Wall: 43982.4, 0.00954463/step, 17.9439 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43232000 1945.5118 10335.3760 6879.8466 89.0352 -81389.0211 639.8856 0.0000 0.0000 24575.8159 -36923.5499 312.3127 -61499.3658 -36742.1402 310.4923 -269.8205 -227.4083 349798.7724 14.9538 14.1675 PRESSURE: 43232500 -40.1214 -309.078 -147.433 -309.078 -152.318 -314.618 -147.433 -314.618 88.0038 GPRESSURE: 43232500 -43.7707 -225.882 -59.6933 -282.342 -77.0668 -418.33 -69.7678 -16.8408 121.65 PRESSAVG: 43232500 54.6348 27.9945 26.3736 27.9945 -66.548 24.5388 26.3736 24.5388 1.35929 GPRESSAVG: 43232500 55.3281 28.8394 26.4077 28.9846 -67.1247 24.0415 27.0916 24.418 3.85438 TIMING: 43232500 CPU: 43987.2, 0.00955877/step Wall: 43987.2, 0.00955877/step, 17.9692 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43232500 1920.3088 10453.3336 6831.5412 88.9044 -81337.6441 649.5586 0.0000 0.0000 24386.8804 -37007.1169 309.9117 -61393.9974 -36832.0021 309.8708 -34.8119 0.2707 350849.3724 -3.5180 -2.6474 LDB: ============= START OF LOAD BALANCING ============== 43993.2 LDB: ============== END OF LOAD BALANCING =============== 43993.2 LDB: =============== DONE WITH MIGRATION ================ 43993.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43993.6 LDB: Largest compute 2465 load 0.041212 is 12.5% of average load 0.329492 LDB: Average compute 0.012463 is 3.8% of average load 0.329492 LDB: TIME 43993.6 LOAD: AVG 0.329492 MAX 0.356711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 43993.6 LOAD: AVG 0.329492 MAX 0.356711 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 43993.6 LOAD: AVG 0.329492 MAX 0.348609 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 43993.6 LDB: =============== DONE WITH MIGRATION ================ 43993.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43233000 -267.376 -271.487 114.474 -271.487 -113.449 117.055 114.474 117.055 -222.489 GPRESSURE: 43233000 -89.7907 -420.648 34.4061 -310.36 -193.357 21.0122 77.2752 -140.746 -222.242 PRESSAVG: 43233000 50.7851 15.2056 14.9725 15.2056 -2.90758 -29.6668 14.9725 -29.6668 -3.67974 GPRESSAVG: 43233000 50.0702 15.3062 13.8128 16.4709 -2.86578 -31.2853 13.3872 -26.8455 -2.84811 TIMING: 43233000 CPU: 43992, 0.00961992/step Wall: 43992, 0.00961992/step, 18.0828 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43233000 1945.3936 10627.8480 6853.0468 90.7463 -81295.5100 443.8959 0.0000 0.0000 24368.7178 -36965.8616 309.6808 -61334.5794 -36792.8598 310.6688 -201.1044 -168.4632 350108.5856 14.7326 14.7854 PRESSURE: 43233500 516.995 70.5542 137.025 70.5542 -100.06 -244.558 137.025 -244.558 534.424 GPRESSURE: 43233500 411.909 -20.898 140.604 -47.5065 34.7782 -261.968 43.549 -347.261 512.323 PRESSAVG: 43233500 44.8186 22.2461 -10.046 22.2461 3.28009 -18.3488 -10.046 -18.3488 16.3491 GPRESSAVG: 43233500 45.1152 20.3867 -12.5262 21.7772 4.70639 -19.9264 -9.10275 -18.6654 18.3824 TIMING: 43233500 CPU: 43996.8, 0.00960652/step Wall: 43996.8, 0.00960651/step, 18.0562 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43233500 1883.9145 10420.5259 6916.8943 78.2941 -81488.3957 832.0870 0.0000 0.0000 24464.3063 -36892.3736 310.8956 -61356.6799 -36717.9607 311.2090 317.1197 319.6699 350006.3931 21.4826 22.7347 PRESSURE: 43234000 173.584 -111.683 -111.246 -111.683 -152.434 -395.916 -111.246 -395.916 -76.2078 GPRESSURE: 43234000 129.376 -197.516 -203.246 -162.341 -75.4695 -189.428 -2.30107 -470.217 7.25703 PRESSAVG: 43234000 37.9989 17.7047 -32.4535 17.7047 -61.2247 -24.3656 -32.4535 -24.3656 -2.91512 GPRESSAVG: 43234000 37.9615 18.7484 -31.5711 18.0106 -62.6963 -23.9976 -31.2461 -24.2725 -5.01599 TIMING: 43234000 CPU: 44001.6, 0.00961475/step Wall: 44001.6, 0.00961475/step, 18.0704 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43234000 1866.4270 10547.1141 6930.3027 96.2696 -81461.9798 584.2496 0.0000 0.0000 24661.1025 -36776.5141 313.3965 -61437.6167 -36594.4525 311.1765 -18.3528 20.3877 350256.1247 -8.7137 -9.9169 PRESSURE: 43234500 -358.727 53.4639 -228.943 53.4639 -171.365 31.9626 -228.943 31.9626 -206.379 GPRESSURE: 43234500 -333.97 -56.6826 -233.943 -1.33519 -178.559 40.8417 24.1558 -207.923 -142.284 PRESSAVG: 43234500 -27.1113 13.004 -20.7309 13.004 33.937 -30.147 -20.7309 -30.147 8.62303 GPRESSAVG: 43234500 -26.8893 11.3691 -17.6655 13.184 32.8578 -30.7159 -22.7618 -31.4915 8.04687 TIMING: 43234500 CPU: 44006.4, 0.00961176/step Wall: 44006.4, 0.00961176/step, 18.0634 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43234500 1884.6012 10456.5779 6856.2583 90.6959 -81480.8297 492.3373 0.0000 0.0000 24386.0643 -37314.2948 309.9013 -61700.3591 -37133.8307 310.5750 -245.4901 -218.2710 351008.1248 5.1496 4.6718 LDB: ============= START OF LOAD BALANCING ============== 44008.6 LDB: ============== END OF LOAD BALANCING =============== 44008.6 LDB: =============== DONE WITH MIGRATION ================ 44008.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44009 LDB: Largest compute 2570 load 0.042885 is 13.0% of average load 0.329907 LDB: Average compute 0.012434 is 3.8% of average load 0.329907 LDB: TIME 44009 LOAD: AVG 0.329907 MAX 0.358494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44009 LOAD: AVG 0.329907 MAX 0.358494 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44009 LOAD: AVG 0.329907 MAX 0.348511 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44009 LDB: =============== DONE WITH MIGRATION ================ 44009 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43235000 WRITING COORDINATES TO RESTART FILE AT STEP 43235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43235000 19.9864 186.812 358.082 186.812 -686.154 -218.108 358.082 -218.108 -260.427 GPRESSURE: 43235000 67.1166 267.196 325.304 90.4862 -608.425 -262.064 377.925 -156.62 -319.94 PRESSAVG: 43235000 -16.3215 17.1424 38.7812 17.1424 5.83117 -63.2961 38.7812 -63.2961 -4.5574 GPRESSAVG: 43235000 -16.9563 17.4321 40.0975 18.4174 7.38111 -65.7949 37.7542 -61.7208 -4.50446 TIMING: 43235000 CPU: 44011.3, 0.00970846/step Wall: 44011.3, 0.00970846/step, 18.2438 hours remaining, 3939.058594 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: 43235000 1931.5848 10335.7858 6868.2369 97.5601 -81472.7536 544.7182 0.0000 0.0000 24469.1879 -37225.6799 310.9576 -61694.8678 -37051.9709 309.2826 -308.8651 -287.0827 349394.9509 -5.0159 -4.6932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43235000 PRESSURE: 43235500 -364.49 2.39768 -162.105 2.39768 252.013 -9.33484 -162.105 -9.33484 184.605 GPRESSURE: 43235500 -400.345 3.47899 -237.391 78.3453 304.292 5.03955 170.842 -60.8625 221.649 PRESSAVG: 43235500 37.5827 60.2768 -35.1938 60.2768 32.2673 -53.5584 -35.1938 -53.5584 7.94218 GPRESSAVG: 43235500 38.1962 62.7392 -35.6464 61.0178 30.2765 -52.4458 -34.841 -53.8916 6.84657 TIMING: 43235500 CPU: 44016.1, 0.0096208/step Wall: 44016.1, 0.0096208/step, 18.0777 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43235500 1885.1011 10542.2498 6915.3135 81.4905 -81800.6777 680.0130 0.0000 0.0000 24358.6116 -37337.8981 309.5524 -61696.5097 -37164.4183 310.1950 24.0425 41.8656 349167.4248 25.9307 25.1064 PRESSURE: 43236000 279.837 -252.21 32.612 -252.21 297.097 -61.9459 32.612 -61.9459 493.6 GPRESSURE: 43236000 349.215 -321.506 -59.506 -264.995 446.541 -108.26 -81.1085 104.362 373.893 PRESSAVG: 43236000 1.67874 5.83451 21.873 5.83451 51.8481 16.401 21.873 16.401 11.1378 GPRESSAVG: 43236000 3.22634 6.52923 21.3772 5.34815 51.5006 18.2538 19.9222 16.5485 12.4635 TIMING: 43236000 CPU: 44020.9, 0.00962732/step Wall: 44020.9, 0.00962732/step, 18.0887 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43236000 1944.6177 10468.4625 6899.2707 97.0191 -81965.5074 808.9239 0.0000 0.0000 24372.9857 -37374.2278 309.7351 -61747.2134 -37188.0396 309.5923 356.8446 389.8830 348496.2818 21.5549 22.3968 LDB: ============= START OF LOAD BALANCING ============== 44024.1 LDB: ============== END OF LOAD BALANCING =============== 44024.1 LDB: =============== DONE WITH MIGRATION ================ 44024.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44024.4 LDB: Largest compute 2522 load 0.040355 is 12.2% of average load 0.329791 LDB: Average compute 0.012511 is 3.8% of average load 0.329791 LDB: TIME 44024.5 LOAD: AVG 0.329791 MAX 0.363131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44024.5 LOAD: AVG 0.329791 MAX 0.363131 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44024.5 LOAD: AVG 0.329791 MAX 0.348002 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44024.5 LDB: =============== DONE WITH MIGRATION ================ 44024.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43236500 -377.543 380.939 -326.66 380.939 -577.245 76.8014 -326.66 76.8014 -134.309 GPRESSURE: 43236500 -290.796 233.691 -421.504 364.919 -545.991 46.6301 -587.05 6.63994 -163.082 PRESSAVG: 43236500 -38.7014 46.7861 -54.6086 46.7861 -6.16717 11.7155 -54.6086 11.7155 9.47943 GPRESSAVG: 43236500 -39.1385 45.7818 -54.3924 46.2233 -5.23126 10.8521 -54.9797 11.7642 10.5156 TIMING: 43236500 CPU: 44025.7, 0.00965896/step Wall: 44025.7, 0.00965896/step, 18.1468 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43236500 1985.5542 10276.3685 6833.8600 91.5138 -81798.9127 705.7172 0.0000 0.0000 24293.9543 -37611.9446 308.7307 -61905.8990 -37419.7929 308.2174 -363.0324 -333.2896 350676.5130 -11.7964 -11.2847 PRESSURE: 43237000 19.1809 36.3854 269.403 36.3854 237.544 120.9 269.403 120.9 134.417 GPRESSURE: 43237000 112.86 33.1853 235.298 74.8117 197.696 247.387 118.102 136.591 203.522 PRESSAVG: 43237000 -9.79727 83.3486 -6.64524 83.3486 0.779742 18.8478 -6.64524 18.8478 8.24867 GPRESSAVG: 43237000 -9.72801 82.9757 -5.87203 83.7142 0.446233 17.9759 -7.56963 19.0835 9.47647 TIMING: 43237000 CPU: 44030.5, 0.00960006/step Wall: 44030.5, 0.00960006/step, 18.0348 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43237000 1922.8206 10358.3529 6904.6053 103.8303 -81736.7992 846.6933 0.0000 0.0000 24253.0230 -37347.4738 308.2106 -61600.4968 -37168.0167 307.8267 130.3804 171.3596 349684.5420 -0.2563 0.0649 PRESSURE: 43237500 140.308 -17.3775 -462.351 -17.3775 -554.353 -89.3633 -462.351 -89.3633 -561.335 GPRESSURE: 43237500 135.961 41.9287 -350.002 -112.371 -496.416 -42.4891 -208.913 208.659 -599.821 PRESSAVG: 43237500 -9.1755 22.6041 0.0431506 22.6041 19.7003 20.7818 0.0431506 20.7818 0.447304 GPRESSAVG: 43237500 -7.16259 23.4204 0.0657567 23.5158 21.3509 20.5571 0.743605 21.4166 -1.50189 TIMING: 43237500 CPU: 44035.3, 0.0096386/step Wall: 44035.3, 0.0096386/step, 18.1058 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43237500 1942.9684 10457.7275 6828.3754 92.4125 -81390.8476 586.4189 0.0000 0.0000 24359.2219 -37123.7228 309.5602 -61482.9447 -36940.4282 310.3356 -325.1266 -320.0924 350324.3598 3.6574 4.2288 LDB: ============= START OF LOAD BALANCING ============== 44039.5 LDB: ============== END OF LOAD BALANCING =============== 44039.5 LDB: =============== DONE WITH MIGRATION ================ 44039.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44039.9 LDB: Largest compute 107 load 0.043779 is 13.3% of average load 0.329768 LDB: Average compute 0.012423 is 3.8% of average load 0.329768 LDB: TIME 44039.9 LOAD: AVG 0.329768 MAX 0.352605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44039.9 LOAD: AVG 0.329768 MAX 0.352605 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44039.9 LOAD: AVG 0.329768 MAX 0.349069 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44039.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44039.9 PRESSURE: 43238000 -237.736 150.81 129.823 150.81 253.051 -360.752 129.823 -360.752 -67.1114 GPRESSURE: 43238000 -198.409 245.144 -41.3936 70.6726 373.132 -264.946 -131.249 -260.043 -151.01 PRESSAVG: 43238000 -39.5486 -23.1967 9.73614 -23.1967 -19.2067 -0.0179297 9.73614 -0.0179297 16.1944 GPRESSAVG: 43238000 -41.3163 -19.9151 10.7336 -22.9082 -18.284 -0.0405011 9.11584 -0.462217 16.9471 TIMING: 43238000 CPU: 44040.2, 0.00967463/step Wall: 44040.2, 0.00967463/step, 18.1722 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43238000 1855.7075 10243.9429 6900.1531 82.1948 -81391.8336 555.8369 0.0000 0.0000 24446.2536 -37307.7448 310.6662 -61753.9985 -37121.7992 310.0920 -17.2656 7.9044 349697.9283 -14.1870 -14.2177 PRESSURE: 43238500 -292.229 -135.439 -163.238 -135.439 199.336 118.523 -163.238 118.523 286.51 GPRESSURE: 43238500 -209.45 43.8431 -117.664 84.3149 186.545 256.686 87.7584 153.142 248.253 PRESSAVG: 43238500 -45.719 -4.39259 23.3183 -4.39259 -13.8644 -3.5735 23.3183 -3.5735 -6.21213 GPRESSAVG: 43238500 -44.4928 -3.80373 23.0802 -2.03633 -14.0721 -2.24191 25.0794 -3.92686 -6.5869 TIMING: 43238500 CPU: 44045, 0.0096353/step Wall: 44045, 0.0096353/step, 18.097 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43238500 1863.6326 10475.9082 6859.2187 87.7124 -81455.2174 497.2175 0.0000 0.0000 24307.4450 -37364.0830 308.9022 -61671.5280 -37179.0402 309.1694 64.5390 75.1162 350679.7516 -21.9318 -21.7173 PRESSURE: 43239000 -349.617 -162.82 -44.5058 -162.82 392.373 321.847 -44.5058 321.847 -147.086 GPRESSURE: 43239000 -247.083 -157.606 -49.1381 -191.513 384.331 456.956 -80.0633 142.339 -178.298 PRESSAVG: 43239000 22.8161 14.2167 5.14588 14.2167 -26.1276 59.9582 5.14588 59.9582 10.9948 GPRESSAVG: 43239000 23.1174 13.8472 5.73713 13.8049 -23.8267 61.6106 5.52215 60.0879 10.3282 TIMING: 43239000 CPU: 44049.8, 0.00967325/step Wall: 44049.8, 0.00967325/step, 18.1669 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43239000 1929.5570 10464.8471 6848.7123 104.4534 -81510.8576 485.5460 0.0000 0.0000 24522.4448 -37155.2970 311.6344 -61677.7418 -36971.4762 310.2643 -34.7766 -13.6834 349146.0796 2.5611 3.2063 LDB: ============= START OF LOAD BALANCING ============== 44054.9 LDB: ============== END OF LOAD BALANCING =============== 44054.9 LDB: =============== DONE WITH MIGRATION ================ 44054.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44055.3 LDB: Largest compute 107 load 0.042349 is 12.9% of average load 0.329447 LDB: Average compute 0.012494 is 3.8% of average load 0.329447 LDB: TIME 44055.3 LOAD: AVG 0.329447 MAX 0.349217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44055.3 LOAD: AVG 0.329447 MAX 0.349217 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44055.3 LOAD: AVG 0.329447 MAX 0.346939 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44055.3 LDB: =============== DONE WITH MIGRATION ================ 44055.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43239500 74.7642 -194.824 -139.372 -194.824 300.578 -357.234 -139.372 -357.234 281.008 GPRESSURE: 43239500 204.459 35.7967 -276.54 -245.851 257.703 -362.153 -106.202 -212.922 212.236 PRESSAVG: 43239500 -43.8843 1.99654 -38.8625 1.99654 42.0317 -46.1007 -38.8625 -46.1007 -19.0433 GPRESSAVG: 43239500 -43.33 -0.420061 -39.3606 3.63161 41.0992 -47.4062 -37.774 -45.4451 -19.9267 TIMING: 43239500 CPU: 44054.7, 0.0096889/step Wall: 44054.7, 0.0096889/step, 18.1949 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43239500 1893.5237 10359.3878 6936.5561 99.5228 -81380.6722 580.9859 0.0000 0.0000 24328.6579 -37182.0380 309.1718 -61510.6958 -37014.4795 309.4201 218.7834 224.7993 350188.4474 -6.9653 -7.3858 PRESSURE: 43240000 -302.229 -33.0564 -99.5752 -33.0564 -190.747 47.0143 -99.5752 47.0143 -234.047 GPRESSURE: 43240000 -211.21 -52.9243 -6.81385 174.29 -191.531 -63.5798 -43.1701 -117.156 -189.205 PRESSAVG: 43240000 -12.2581 39.7797 15.2777 39.7797 36.7854 50.112 15.2777 50.112 -9.49054 GPRESSAVG: 43240000 -10.58 40.2866 16.5815 39.8423 38.6899 50.7744 15.69 51.3146 -8.89948 TIMING: 43240000 CPU: 44059.5, 0.0096189/step Wall: 44059.5, 0.0096189/step, 18.0622 hours remaining, 3939.058594 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: 43240000 1945.1597 10495.2914 6860.0058 90.6826 -81484.4578 832.8146 0.0000 0.0000 24161.3937 -37099.1100 307.0461 -61260.5037 -36929.7969 309.5963 -242.3411 -197.3150 351488.0029 5.0123 6.4035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43240000 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: 43240500 -417.431 -191.07 -112.882 -191.07 -676.251 -288.353 -112.882 -288.353 -318.774 GPRESSURE: 43240500 -409.172 -157.22 -49.276 -144.799 -545.836 -296.087 -118.835 -205.19 -439.167 PRESSAVG: 43240500 13.6483 7.95368 47.06 7.95368 -10.2322 -69.3683 47.06 -69.3683 -7.20512 GPRESSAVG: 43240500 15.1347 7.00135 45.3557 9.51831 -8.46074 -70.5698 47.1421 -70.7947 -6.73121 TIMING: 43240500 CPU: 44064.3, 0.00961422/step Wall: 44064.3, 0.00961422/step, 18.052 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43240500 1853.5866 10377.5765 6870.5015 85.1458 -81120.0812 323.0663 0.0000 0.0000 24098.1759 -37512.0286 306.2428 -61610.2045 -37340.1564 308.3455 -470.8188 -464.7248 350939.1018 -1.2630 -0.0191 LDB: ============= START OF LOAD BALANCING ============== 44070.3 LDB: ============== END OF LOAD BALANCING =============== 44070.3 LDB: =============== DONE WITH MIGRATION ================ 44070.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44070.7 LDB: Largest compute 2465 load 0.041616 is 12.6% of average load 0.330688 LDB: Average compute 0.012486 is 3.8% of average load 0.330688 LDB: TIME 44070.7 LOAD: AVG 0.330688 MAX 0.356091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44070.7 LOAD: AVG 0.330688 MAX 0.356091 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44070.7 LOAD: AVG 0.330688 MAX 0.349961 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44070.7 LDB: =============== DONE WITH MIGRATION ================ 44070.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43241000 -193.95 -157.189 105.155 -157.189 -68.3226 187.045 105.155 187.045 -451.412 GPRESSURE: 43241000 -125.205 -323.371 -3.63983 -134.703 -83.866 275.592 167.07 373.178 -473.644 PRESSAVG: 43241000 -12.3 50.3039 -5.22418 50.3039 -51.539 23.4846 -5.22418 23.4846 27.1928 GPRESSAVG: 43241000 -12.0394 50.9786 -6.23667 50.426 -52.125 24.1188 -4.52878 24.814 28.5627 TIMING: 43241000 CPU: 44069.1, 0.0096119/step Wall: 44069.1, 0.0096119/step, 18.0463 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43241000 1886.7305 10437.3822 6783.0014 82.8703 -81349.9911 394.5618 0.0000 0.0000 24248.5917 -37516.8533 308.1543 -61765.4449 -37339.3920 308.5272 -237.8948 -227.5716 349243.6493 -12.2154 -11.8672 PRESSURE: 43241500 -457.014 -216.042 427.957 -216.042 -362.471 377.182 427.957 377.182 -224.426 GPRESSURE: 43241500 -398.106 -272.934 395.856 -74.1653 -371.662 368.3 313.497 434.604 -275.228 PRESSAVG: 43241500 10.3607 -3.93924 53.7128 -3.93924 54.6275 27.0135 53.7128 27.0135 16.2833 GPRESSAVG: 43241500 12.661 -4.60583 54.8118 -4.21957 52.9476 28.799 51.6475 25.0975 14.596 TIMING: 43241500 CPU: 44073.9, 0.00960052/step Wall: 44073.9, 0.00960053/step, 18.0237 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43241500 1918.2632 10399.3151 6862.5591 85.1803 -81625.6064 794.1649 0.0000 0.0000 24380.9210 -37185.2028 309.8359 -61566.1238 -37011.6456 309.1206 -347.9702 -348.3320 350340.2502 27.0905 26.7349 PRESSURE: 43242000 -127.154 -152.418 537.043 -152.418 177.745 -44.0812 537.043 -44.0812 -184.345 GPRESSURE: 43242000 -164.586 -32.3202 559.365 -219.437 214.372 -20.4267 274.97 -116.54 -108.693 PRESSAVG: 43242000 -37.5572 4.07525 11.3978 4.07525 39.5355 9.81776 11.3978 9.81776 0.718328 GPRESSAVG: 43242000 -36.7721 2.86576 10.3927 7.35211 36.9531 10.0931 12.3329 9.47788 1.43205 TIMING: 43242000 CPU: 44078.7, 0.00958057/step Wall: 44078.7, 0.00958057/step, 17.9849 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43242000 1938.9258 10532.6422 6865.0173 96.7819 -81434.1177 693.8389 0.0000 0.0000 24218.6976 -37088.2139 307.7744 -61306.9116 -36916.1821 310.0667 -44.5847 -19.6355 351091.2731 0.8989 0.5377 PRESSURE: 43242500 -78.6021 -174.693 -190.402 -174.693 204.388 -86.972 -190.402 -86.972 -523.507 GPRESSURE: 43242500 -197.441 -147.771 -341.336 -171.849 165.976 -72.1198 25.2689 -58.0509 -424.826 PRESSAVG: 43242500 -78.5058 44.3285 33.8871 44.3285 124.847 -15.5313 33.8871 -15.5313 -1.25681 GPRESSAVG: 43242500 -78.7456 45.7618 34.0625 45.2736 123.696 -16.1298 34.7982 -17.9908 0.258155 TIMING: 43242500 CPU: 44083.5, 0.00961575/step Wall: 44083.5, 0.00961575/step, 18.0496 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43242500 1926.3521 10429.4252 6882.8675 84.4479 -81407.8130 609.9100 0.0000 0.0000 24384.5923 -37090.2179 309.8826 -61474.8102 -36899.4307 309.6384 -132.5738 -152.0970 350142.3066 15.0281 15.0694 LDB: ============= START OF LOAD BALANCING ============== 44085.7 LDB: ============== END OF LOAD BALANCING =============== 44085.7 LDB: =============== DONE WITH MIGRATION ================ 44085.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44086.1 LDB: Largest compute 107 load 0.044519 is 13.4% of average load 0.332344 LDB: Average compute 0.012492 is 3.8% of average load 0.332344 LDB: TIME 44086.1 LOAD: AVG 0.332344 MAX 0.352827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44086.1 LOAD: AVG 0.332344 MAX 0.352827 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44086.1 LOAD: AVG 0.332344 MAX 0.351462 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44086.1 LDB: =============== DONE WITH MIGRATION ================ 44086.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43243000 629.519 34.274 -63.1134 34.274 234.818 -311.155 -63.1134 -311.155 590.508 GPRESSURE: 43243000 487.659 187.093 13.2186 -156.934 338.588 -260.186 -174.33 -207.303 645.322 PRESSAVG: 43243000 -6.97489 -30.973 -36.0529 -30.973 17.2692 -19.0959 -36.0529 -19.0959 2.59022 GPRESSAVG: 43243000 -5.95297 -32.9232 -35.8799 -32.8841 17.4465 -20.1795 -36.8687 -19.6638 2.81968 TIMING: 43243000 CPU: 44088.3, 0.0096255/step Wall: 44088.3, 0.0096255/step, 18.0665 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43243000 1877.0286 10505.4849 6832.2218 90.4379 -81509.3230 835.3036 0.0000 0.0000 24121.0208 -37247.8255 306.5331 -61368.8463 -37081.6228 310.0722 484.9481 490.5228 350599.9452 4.2948 4.7711 PRESSURE: 43243500 -133.106 -294.695 -415.488 -294.695 -229.93 325.038 -415.488 325.038 -87.8064 GPRESSURE: 43243500 21.7829 -356.316 -503.177 -221.933 -244.586 508.857 -295.221 277.885 -124.741 PRESSAVG: 43243500 -0.94781 -73.1803 -39.9654 -73.1803 17.6176 -2.41833 -39.9654 -2.41833 19.0389 GPRESSAVG: 43243500 -2.70509 -74.5809 -39.6684 -73.8895 17.0871 0.688018 -39.1194 -3.13933 18.5024 TIMING: 43243500 CPU: 44093.1, 0.00962783/step Wall: 44093.1, 0.00962783/step, 18.0696 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43243500 1904.6455 10252.3940 6828.3178 92.2933 -81365.2399 542.7869 0.0000 0.0000 24404.5632 -37340.2390 310.1364 -61744.8023 -37158.6951 310.5202 -150.2810 -115.8480 350949.3135 11.9029 10.9615 PRESSURE: 43244000 197.53 140.815 -185.867 140.815 127.029 -62.7358 -185.867 -62.7358 149.108 GPRESSURE: 43244000 50.1873 111.573 -323.215 290.17 204.195 39.8234 -164.862 -45.2372 272.164 PRESSAVG: 43244000 63.1437 -39.8329 -66.7402 -39.8329 -33.2067 -8.42953 -66.7402 -8.42953 -51.3494 GPRESSAVG: 43244000 61.7018 -39.7747 -66.4318 -38.8757 -34.0095 -9.52071 -68.6922 -8.33375 -50.1326 TIMING: 43244000 CPU: 44098, 0.00968071/step Wall: 44098, 0.00968071/step, 18.1675 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43244000 1870.9992 10432.7126 6870.4317 77.3216 -81626.9760 758.4260 0.0000 0.0000 24523.2063 -37093.8787 311.6441 -61617.0850 -36908.9846 309.6227 157.8889 175.5154 349787.3905 -7.1375 -7.4801 LDB: ============= START OF LOAD BALANCING ============== 44101.1 LDB: ============== END OF LOAD BALANCING =============== 44101.1 LDB: =============== DONE WITH MIGRATION ================ 44101.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44101.5 LDB: Largest compute 107 load 0.041300 is 12.5% of average load 0.331672 LDB: Average compute 0.012488 is 3.8% of average load 0.331672 LDB: TIME 44101.5 LOAD: AVG 0.331672 MAX 0.359376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44101.5 LOAD: AVG 0.331672 MAX 0.359376 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44101.5 LOAD: AVG 0.331672 MAX 0.351357 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44101.5 LDB: =============== DONE WITH MIGRATION ================ 44101.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43244500 -94.2651 95.6965 222.65 95.6965 317.196 -205.647 222.65 -205.647 6.82023 GPRESSURE: 43244500 100.609 75.9378 260.108 90.0415 275.937 -175.017 170.116 -341.284 -71.5699 PRESSAVG: 43244500 -9.26658 36.5584 -13.3137 36.5584 -19.9011 -2.97999 -13.3137 -2.97999 4.13239 GPRESSAVG: 43244500 -9.78634 38.2293 -12.388 35.4334 -18.5322 -4.24792 -11.6581 -0.874124 3.03736 TIMING: 43244500 CPU: 44102.8, 0.00962362/step Wall: 44102.8, 0.00962362/step, 18.059 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43244500 1979.4273 10410.0330 6860.9817 93.2777 -81398.8734 629.9369 0.0000 0.0000 24571.7360 -36853.4809 312.2608 -61425.2169 -36676.3770 310.4308 76.5839 101.6587 350383.7795 -8.3451 -8.4271 PRESSURE: 43245000 -182.293 178.526 201.826 178.526 -187.964 -191.229 201.826 -191.229 -241.933 GPRESSURE: 43245000 -83.3696 194.909 45.8201 111.012 -162.591 -218.662 365.949 -2.2349 -281.775 PRESSAVG: 43245000 1.95916 -14.6452 -7.24583 -14.6452 -25.2492 -20.2028 -7.24583 -20.2028 -11.2717 GPRESSAVG: 43245000 1.51423 -13.2562 -7.70284 -15.8589 -25.7445 -20.2145 -8.58227 -21.389 -11.1683 TIMING: 43245000 CPU: 44107.6, 0.00960669/step Wall: 44107.6, 0.00960669/step, 18.0259 hours remaining, 3939.058594 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: 43245000 1939.6508 10528.7877 6826.3214 92.7443 -81385.1133 713.5888 0.0000 0.0000 24294.6321 -36989.3882 308.7393 -61284.0203 -36815.7395 311.2194 -204.0634 -175.9117 350726.9957 -11.5206 -11.7995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43245000 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: 43245500 -273.267 -194.721 101.255 -194.721 -80.4984 -165.768 101.255 -165.768 323.448 GPRESSURE: 43245500 -237.987 -260.719 49.8166 -53.3599 -104.151 -228.194 21.9688 -104.807 408.945 PRESSAVG: 43245500 -8.41274 -6.65967 4.76976 -6.65967 29.9982 -12.5485 4.76976 -12.5485 31.8775 GPRESSAVG: 43245500 -9.46153 -7.49065 4.21659 -4.46078 29.6512 -12.0118 4.16394 -14.7119 33.3117 TIMING: 43245500 CPU: 44112.4, 0.0096272/step Wall: 44112.4, 0.00962719/step, 18.063 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43245500 1858.4249 10489.5774 6856.1904 91.9337 -81458.8153 734.9300 0.0000 0.0000 24266.0137 -37161.7453 308.3757 -61427.7590 -36986.4751 310.2015 -10.1059 22.2688 351062.9788 17.8210 17.8338 LDB: ============= START OF LOAD BALANCING ============== 44116.5 LDB: ============== END OF LOAD BALANCING =============== 44116.5 LDB: =============== DONE WITH MIGRATION ================ 44116.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44116.9 LDB: Largest compute 107 load 0.041879 is 12.6% of average load 0.331261 LDB: Average compute 0.012457 is 3.8% of average load 0.331261 LDB: TIME 44116.9 LOAD: AVG 0.331261 MAX 0.366212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44116.9 LOAD: AVG 0.331261 MAX 0.366212 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44116.9 LOAD: AVG 0.331261 MAX 0.350944 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44116.9 LDB: =============== DONE WITH MIGRATION ================ 44116.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43246000 -447.488 -4.65225 -20.2778 -4.65225 -234.244 -19.4314 -20.2778 -19.4314 -983.991 GPRESSURE: 43246000 -494.381 109.915 143.641 1.69863 -113.176 -96.0615 -221.108 174.915 -1012.27 PRESSAVG: 43246000 -42.3853 -40.9363 18.7926 -40.9363 40.2485 38.3456 18.7926 38.3456 -0.265185 GPRESSAVG: 43246000 -42.4376 -41.4772 21.1349 -41.5207 40.4827 38.3053 19.6461 39.8445 0.786941 TIMING: 43246000 CPU: 44117.2, 0.00969267/step Wall: 44117.2, 0.00969267/step, 18.1845 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43246000 1886.7821 10353.8819 6803.4965 82.7987 -81228.3882 482.2779 0.0000 0.0000 24491.9624 -37127.1887 311.2470 -61619.1511 -36945.2720 309.2406 -555.2410 -539.9426 351995.5523 -0.8007 -0.3893 PRESSURE: 43246500 542.83 -155.556 -64.7848 -155.556 -218.865 52.37 -64.7848 52.37 391.866 GPRESSURE: 43246500 523.398 -283.415 104.735 -134.386 -177.196 -4.41915 -57.7875 -62.1019 417.364 PRESSAVG: 43246500 -51.1591 -54.3683 87.2108 -54.3683 40.9859 25.2492 87.2108 25.2492 1.93295 GPRESSAVG: 43246500 -50.9598 -54.829 87.3026 -57.2809 40.4277 24.8662 88.4586 26.0467 3.20287 TIMING: 43246500 CPU: 44122.1, 0.00966075/step Wall: 44122.1, 0.00966075/step, 18.1233 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43246500 1893.8428 10494.4979 6815.6275 101.1942 -81499.3017 687.1492 0.0000 0.0000 24391.9237 -37115.0664 309.9757 -61506.9901 -36944.9493 310.1082 238.6103 254.5221 349962.3595 -2.7467 -2.4431 PRESSURE: 43247000 -225.771 262.032 -23.0032 262.032 -80.6611 -188.275 -23.0032 -188.275 -553.214 GPRESSURE: 43247000 -183.225 -19.6933 -55.2401 324.595 -142.905 -282.981 123.476 -221.835 -469.612 PRESSAVG: 43247000 -36.664 -65.2603 -23.6836 -65.2603 49.8563 23.9634 -23.6836 23.9634 44.6926 GPRESSAVG: 43247000 -36.646 -66.4871 -23.6302 -65.6578 49.8455 22.9713 -25.4224 25.4743 44.2901 TIMING: 43247000 CPU: 44126.9, 0.00965097/step Wall: 44126.9, 0.00965097/step, 18.1036 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43247000 1938.5432 10569.6892 6921.2728 81.7051 -81243.6156 353.2985 0.0000 0.0000 24065.6733 -37313.4334 305.8297 -61379.1067 -37133.6912 309.5442 -286.5489 -265.2470 349658.2638 19.2950 19.1632 LDB: ============= START OF LOAD BALANCING ============== 44132 LDB: ============== END OF LOAD BALANCING =============== 44132 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44132 LDB: ============= START OF LOAD BALANCING ============== 44132.4 LDB: Largest compute 107 load 0.044909 is 13.6% of average load 0.329613 LDB: Average compute 0.012486 is 3.8% of average load 0.329613 LDB: TIME 44132.4 LOAD: AVG 0.329613 MAX 0.358339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44132.4 LOAD: AVG 0.329613 MAX 0.358339 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44132.4 LOAD: AVG 0.329613 MAX 0.348474 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44132.4 LDB: =============== DONE WITH MIGRATION ================ 44132.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43247500 -275.648 -314.967 -1.85181 -314.967 -90.9579 83.0687 -1.85181 83.0687 -316.298 GPRESSURE: 43247500 -311.234 -365.545 -86.9129 -180.829 -86.8946 -37.6295 -47.2585 204.737 -253.329 PRESSAVG: 43247500 -58.5619 -87.1191 -62.407 -87.1191 37.7233 -33.865 -62.407 -33.865 15.7973 GPRESSAVG: 43247500 -56.8635 -86.8364 -60.8463 -87.4151 37.7129 -32.3711 -63.0144 -32.8652 16.0849 TIMING: 43247500 CPU: 44131.7, 0.00967689/step Wall: 44131.7, 0.00967689/step, 18.1509 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43247500 1881.1329 10420.5344 6852.3868 105.1114 -81451.1027 572.2505 0.0000 0.0000 24273.5217 -37346.1651 308.4711 -61619.6867 -37178.4459 308.7954 -227.6344 -217.1523 349603.8585 -1.6804 -1.0219 PRESSURE: 43248000 287.784 -51.9964 -161.392 -51.9964 34.8731 -77.9605 -161.392 -77.9605 -188.513 GPRESSURE: 43248000 335.858 -68.7079 -15.748 -19.8729 22.2907 -171.675 -153.034 -45.4367 -158.171 PRESSAVG: 43248000 -16.2749 -35.1755 10.9366 -35.1755 16.3361 -38.7676 10.9366 -38.7676 7.61355 GPRESSAVG: 43248000 -17.3725 -33.9691 9.77835 -35.452 14.75 -36.8872 11.4762 -39.3669 8.3898 TIMING: 43248000 CPU: 44136.6, 0.00965804/step Wall: 44136.6, 0.00965804/step, 18.1142 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43248000 1960.2507 10378.7494 6897.3135 85.8000 -81391.9993 560.9222 0.0000 0.0000 24335.8846 -37173.0789 309.2636 -61508.9635 -37002.9801 310.3352 44.7149 66.6594 349113.8882 2.5582 1.9224 PRESSURE: 43248500 10.6743 -68.9993 -135.758 -68.9993 -505.972 61.744 -135.758 61.744 169.416 GPRESSURE: 43248500 -71.1461 -91.2391 19.2515 -90.032 -441.488 -16.0953 -196.686 42.8317 174.472 PRESSAVG: 43248500 -43.6373 -36.2141 15.5947 -36.2141 43.6718 -32.146 15.5947 -32.146 22.2335 GPRESSAVG: 43248500 -44.8883 -35.606 15.0044 -36.6759 45.1765 -32.4875 15.4007 -31.3573 23.6103 TIMING: 43248500 CPU: 44141.4, 0.00961951/step Wall: 44141.4, 0.00961951/step, 18.0406 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43248500 1904.0269 10467.9902 6870.0285 87.7348 -81207.4094 419.6483 0.0000 0.0000 24274.4933 -37183.4874 308.4834 -61457.9807 -37015.4392 310.6145 -108.6272 -112.7207 349856.2795 7.4227 7.9662 LDB: ============= START OF LOAD BALANCING ============== 44147.4 LDB: ============== END OF LOAD BALANCING =============== 44147.4 LDB: =============== DONE WITH MIGRATION ================ 44147.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44147.8 LDB: Largest compute 107 load 0.042321 is 12.8% of average load 0.331561 LDB: Average compute 0.012503 is 3.8% of average load 0.331561 LDB: TIME 44147.8 LOAD: AVG 0.331561 MAX 0.359055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44147.8 LOAD: AVG 0.331561 MAX 0.359055 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44147.8 LOAD: AVG 0.331561 MAX 0.349278 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44147.8 LDB: =============== DONE WITH MIGRATION ================ 44147.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43249000 -25.1842 -126.674 153.339 -126.674 53.6136 75.7749 153.339 75.7749 -89.3356 GPRESSURE: 43249000 -5.18859 -55.6129 103.011 -396.617 123.018 48.8554 121.883 63.8839 -106.115 PRESSAVG: 43249000 -31.6933 -49.9591 -62.8672 -49.9591 -14.7553 -10.513 -62.8672 -10.513 2.31209 GPRESSAVG: 43249000 -31.9323 -50.8775 -62.5901 -49.9829 -13.8016 -10.4588 -63.7968 -11.7052 2.03704 TIMING: 43249000 CPU: 44146.2, 0.00969701/step Wall: 44146.2, 0.00969701/step, 18.1846 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43249000 1908.3148 10442.2422 6875.7673 88.9547 -81588.5052 534.5426 0.0000 0.0000 24396.1754 -37342.5084 310.0298 -61738.6838 -37170.8629 309.9747 -20.3021 3.9049 348968.0199 -14.7122 -14.5656 PRESSURE: 43249500 -371.844 60.1424 171.34 60.1424 -200.043 95.4973 171.34 95.4973 -727.318 GPRESSURE: 43249500 -276.461 164.881 279.974 46.2841 -209.987 35.6169 310.941 205.686 -800.919 PRESSAVG: 43249500 -5.4161 -2.793 45.4973 -2.793 36.6623 6.04746 45.4973 6.04746 -20.0627 GPRESSAVG: 43249500 -4.74674 -3.07169 43.3757 -1.92831 34.9519 6.24879 44.5409 7.88986 -20.6056 TIMING: 43249500 CPU: 44151, 0.00963786/step Wall: 44151, 0.00963786/step, 18.0723 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43249500 1903.7863 10535.8074 6793.9598 93.5253 -81346.2005 476.2390 0.0000 0.0000 24547.9971 -36994.8856 311.9591 -61542.8827 -36810.0935 309.8751 -433.0684 -429.1223 350430.4957 3.7278 3.1999 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 -408.872 -94.0793 3.96293 -94.0793 -291.82 138.224 3.96293 138.224 265.876 GPRESSURE: 43250000 -458.9 -84.169 -74.3133 -24.2654 -86.5549 190.315 70.2187 130.221 160.428 PRESSAVG: 43250000 41.2503 -0.57961 -19.9925 -0.57961 -81.9597 11.9717 -19.9925 11.9717 -1.27973 GPRESSAVG: 43250000 42.8264 2.1561 -22.425 0.926223 -81.3565 10.7388 -19.7238 13.7128 -2.01755 TIMING: 43250000 CPU: 44155.9, 0.00968744/step Wall: 44155.9, 0.00968744/step, 18.164 hours remaining, 3939.058594 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: 43250000 1926.6797 10501.6244 6825.9710 91.6928 -81383.6605 596.6963 0.0000 0.0000 24288.9310 -37152.0652 308.6669 -61440.9963 -36976.8795 310.5257 -144.9385 -128.3422 350908.5911 -13.9964 -13.5159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43250000 PRESSURE: 43250500 177.368 26.5931 83.1301 26.5931 -372.655 -5.11095 83.1301 -5.11095 -615.833 GPRESSURE: 43250500 191.178 149.458 7.79004 -127.037 -323.715 88.693 166.242 51.6062 -591.099 PRESSAVG: 43250500 -1.2325 21.2955 24.9024 21.2955 -55.7618 17.6357 24.9024 17.6357 14.4292 GPRESSAVG: 43250500 -1.55868 20.8104 25.6753 20.8269 -55.2889 18.379 24.7228 19.727 13.1318 TIMING: 43250500 CPU: 44160.7, 0.00971888/step Wall: 44160.7, 0.00971888/step, 18.2216 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43250500 1850.8149 10504.8288 6869.2912 85.0458 -81865.4218 850.5704 0.0000 0.0000 24333.5809 -37371.2899 309.2343 -61704.8708 -37188.7275 309.4419 -270.3734 -241.2122 349783.3029 -14.1884 -14.5719 LDB: ============= START OF LOAD BALANCING ============== 44162.9 LDB: ============== END OF LOAD BALANCING =============== 44162.9 LDB: =============== DONE WITH MIGRATION ================ 44162.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44163.3 LDB: Largest compute 116 load 0.042134 is 12.7% of average load 0.330761 LDB: Average compute 0.012496 is 3.8% of average load 0.330761 LDB: TIME 44163.3 LOAD: AVG 0.330761 MAX 0.35772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44163.3 LOAD: AVG 0.330761 MAX 0.35772 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44163.3 LOAD: AVG 0.330761 MAX 0.350373 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44163.3 LDB: =============== DONE WITH MIGRATION ================ 44163.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43251000 -298.593 333.526 -86.945 333.526 -49.7548 36.055 -86.945 36.055 226.251 GPRESSURE: 43251000 -263.687 300.563 -30.5721 270.603 -68.6665 98.1429 -59.384 51.9037 291.383 PRESSAVG: 43251000 8.88965 -35.3438 -44.3084 -35.3438 -15.5017 32.5072 -44.3084 32.5072 -11.5767 GPRESSAVG: 43251000 7.80496 -36.5731 -42.9448 -35.1679 -13.3184 33.8617 -42.892 30.754 -10.6494 TIMING: 43251000 CPU: 44165.6, 0.00971864/step Wall: 44165.6, 0.00971865/step, 18.2198 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43251000 1898.5554 10438.5065 6851.2862 86.2241 -81617.1088 741.8153 0.0000 0.0000 24522.2609 -37078.4604 311.6321 -61600.7213 -36889.5687 309.8067 -40.6991 -13.6569 350350.1982 -6.0629 -5.3876 PRESSURE: 43251500 82.9545 -433.634 -186.944 -433.634 168.146 -271.833 -186.944 -271.833 219.552 GPRESSURE: 43251500 -7.46528 -343.197 -158.884 -422.863 217.074 -104.955 -296.056 -147.796 276.118 PRESSAVG: 43251500 1.64142 -6.20984 -10.4894 -6.20984 -16.953 -17.0332 -10.4894 -17.0332 11.9008 GPRESSAVG: 43251500 3.33379 -3.84625 -12.586 -6.33117 -17.4922 -16.1215 -8.51764 -16.6785 10.7942 TIMING: 43251500 CPU: 44170.4, 0.00955894/step Wall: 44170.4, 0.00955894/step, 17.919 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43251500 1951.5474 10543.7114 6879.9025 87.8572 -81640.2803 818.8824 0.0000 0.0000 24470.6054 -36887.7739 310.9756 -61358.3793 -36702.2083 310.6947 156.8839 161.9089 350438.5330 -1.1369 -1.1214 PRESSURE: 43252000 -229.582 -413.321 -398.686 -413.321 -118.22 39.9864 -398.686 39.9864 347.145 GPRESSURE: 43252000 -256.093 -179.197 -395.676 -500.823 -67.8266 -135.399 -508.162 -61.3502 330.183 PRESSAVG: 43252000 -50.4606 -4.93793 -4.77651 -4.93793 1.27371 -3.27066 -4.77651 -3.27066 -7.39672 GPRESSAVG: 43252000 -50.9244 -4.46836 -5.51546 -4.291 1.14756 -5.59234 -6.05036 -2.75966 -7.25024 TIMING: 43252000 CPU: 44175.2, 0.00959608/step Wall: 44175.2, 0.00959608/step, 17.9873 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43252000 1932.8152 10440.3401 6860.8021 93.5338 -81389.0148 762.2298 0.0000 0.0000 24660.9429 -36638.3509 313.3945 -61299.2937 -36470.4852 311.7534 -0.2190 2.0877 351942.6528 -18.8612 -19.0090 LDB: ============= START OF LOAD BALANCING ============== 44178.3 LDB: ============== END OF LOAD BALANCING =============== 44178.3 LDB: =============== DONE WITH MIGRATION ================ 44178.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44178.7 LDB: Largest compute 107 load 0.039510 is 12.0% of average load 0.329847 LDB: Average compute 0.012391 is 3.8% of average load 0.329847 LDB: TIME 44178.7 LOAD: AVG 0.329847 MAX 0.353133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44178.7 LOAD: AVG 0.329847 MAX 0.353133 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44178.7 LOAD: AVG 0.329847 MAX 0.347614 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44178.7 LDB: =============== DONE WITH MIGRATION ================ 44178.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43252500 695.74 -28.6312 406.083 -28.6312 3.42962 -262.736 406.083 -262.736 -96.8917 GPRESSURE: 43252500 623.717 -67.8004 455.333 150.457 63.3798 -149.322 163.861 -275.491 -21.7353 PRESSAVG: 43252500 19.694 23.1599 36.3427 23.1599 6.73135 -23.9743 36.3427 -23.9743 -7.61965 GPRESSAVG: 43252500 19.5938 24.9204 36.7786 23.3318 8.20343 -21.301 35.5681 -23.232 -7.8267 TIMING: 43252500 CPU: 44180, 0.00961033/step Wall: 44180, 0.00961033/step, 18.0127 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43252500 1899.8687 10639.6399 6971.1804 78.1127 -81553.4796 811.8045 0.0000 0.0000 24303.6045 -36849.2688 308.8534 -61152.8733 -36680.3814 311.0324 200.7592 221.7870 350172.6628 6.2686 6.6568 PRESSURE: 43253000 227.542 -188.758 -125.067 -188.758 185.192 118.484 -125.067 118.484 161.047 GPRESSURE: 43253000 317.731 -180.119 -326.431 -170.728 203.641 137.521 -112.987 229.349 92.8605 PRESSAVG: 43253000 17.7217 2.38711 -11.354 2.38711 -43.2991 18.8912 -11.354 18.8912 14.0888 GPRESSAVG: 43253000 16.9526 0.436399 -9.0359 4.97514 -41.8816 18.7102 -10.6461 18.8017 16.0078 TIMING: 43253000 CPU: 44184.8, 0.00964852/step Wall: 44184.8, 0.00964852/step, 18.0829 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43253000 1930.3237 10417.5991 6906.5190 88.9284 -81452.0344 659.1420 0.0000 0.0000 24431.1443 -37018.3778 310.4742 -61449.5221 -36837.0678 310.4631 191.2603 204.7441 350918.3432 -3.8295 -2.9737 PRESSURE: 43253500 -222.602 -109.085 35.2862 -109.085 -699.42 -575.071 35.2862 -575.071 -39.3589 GPRESSURE: 43253500 -199.929 -61.2286 -73.7457 -52.1364 -514.461 -403.145 82.6293 -582.594 -212.599 PRESSAVG: 43253500 6.14208 -28.7423 -10.5861 -28.7423 -69.7497 -18.0285 -10.5861 -18.0285 3.81327 GPRESSAVG: 43253500 5.80668 -27.1624 -11.4202 -30.492 -68.1483 -18.2874 -11.1056 -20.4657 3.35837 TIMING: 43253500 CPU: 44189.6, 0.0096344/step Wall: 44189.6, 0.0096344/step, 18.0551 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43253500 1880.4009 10337.5017 6830.2256 84.9281 -81138.8517 452.6720 0.0000 0.0000 24508.3811 -37044.7422 311.4557 -61553.1233 -36860.0497 310.1245 -320.4602 -308.9962 350505.3431 -19.9314 -19.6611 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 2561 load 0.040753 is 12.4% of average load 0.329432 LDB: Average compute 0.012487 is 3.8% of average load 0.329432 LDB: TIME 44194.1 LOAD: AVG 0.329432 MAX 0.355942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44194.1 LOAD: AVG 0.329432 MAX 0.355942 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44194.1 LOAD: AVG 0.329432 MAX 0.348691 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44194.1 LDB: =============== DONE WITH MIGRATION ================ 44194.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43254000 210.035 -298.297 84.7165 -298.297 -468.806 270.898 84.7165 270.898 -181.047 GPRESSURE: 43254000 165.329 -111.446 257.986 -381.231 -372.989 51.384 -149.972 275.3 -177.502 PRESSAVG: 43254000 45.4654 -37.1729 -16.4798 -37.1729 -17.8258 -31.5486 -16.4798 -31.5486 11.057 GPRESSAVG: 43254000 43.6827 -38.1719 -16.5094 -36.2901 -18.1744 -31.5004 -17.5161 -31.9208 12.8034 TIMING: 43254000 CPU: 44194.5, 0.0097214/step Wall: 44194.5, 0.0097214/step, 18.2168 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43254000 1865.2851 10367.3217 6922.3869 82.6705 -81233.3486 496.2527 0.0000 0.0000 24549.3679 -36950.0638 311.9766 -61499.4318 -36773.3544 310.3864 -146.6059 -128.3874 349774.0103 12.8989 12.7706 PRESSURE: 43254500 -208.867 -54.1329 -27.5514 -54.1329 -368.533 -26.4599 -27.5514 -26.4599 165.832 GPRESSURE: 43254500 -95.3048 -103.234 -71.9704 36.6918 -443.881 -101.675 112.909 -61.9879 197.477 PRESSAVG: 43254500 6.70017 -8.87365 -40.4084 -8.87365 6.54596 -8.90108 -40.4084 -8.90108 11.0061 GPRESSAVG: 43254500 5.19193 -8.01853 -40.8263 -10.3108 7.10849 -8.90882 -40.7742 -9.37317 10.267 TIMING: 43254500 CPU: 44199.3, 0.00962848/step Wall: 44199.3, 0.00962848/step, 18.0414 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43254500 1875.8904 10333.1796 6847.1322 83.1517 -81282.7426 510.5473 0.0000 0.0000 24441.3725 -37191.4689 310.6041 -61632.8413 -37014.9339 309.8864 -137.1890 -113.9028 350578.1046 8.0841 7.5225 PRESSURE: 43255000 229.573 -14.1356 -376.757 -14.1356 903.502 -37.9099 -376.757 -37.9099 208.643 GPRESSURE: 43255000 229.956 3.10649 -136.244 -161.886 891.98 145.066 -141.49 -40.2796 228.884 PRESSAVG: 43255000 67.9863 -21.4941 11.113 -21.4941 -61.2331 -16.7697 11.113 -16.7697 -7.23418 GPRESSAVG: 43255000 68.5033 -23.3036 10.859 -22.9744 -61.2212 -16.7134 9.95102 -15.0274 -5.52667 TIMING: 43255000 CPU: 44204.1, 0.00966289/step Wall: 44204.1, 0.00966289/step, 18.1045 hours remaining, 3939.058594 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: 43255000 1873.2415 10442.0075 6866.9688 96.6440 -81734.8773 775.4575 0.0000 0.0000 24350.4600 -37330.0980 309.4488 -61680.5580 -37162.2963 308.6993 447.2395 450.2734 349812.7172 -0.1603 0.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43255000 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 LDB: ============= START OF LOAD BALANCING ============== 44209.3 LDB: ============== END OF LOAD BALANCING =============== 44209.3 LDB: =============== DONE WITH MIGRATION ================ 44209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44209.6 LDB: Largest compute 276 load 0.041627 is 12.7% of average load 0.328564 LDB: Average compute 0.012436 is 3.8% of average load 0.328564 LDB: TIME 44209.6 LOAD: AVG 0.328564 MAX 0.354164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44209.6 LOAD: AVG 0.328564 MAX 0.354164 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44209.6 LOAD: AVG 0.328564 MAX 0.348035 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44209.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44209.6 PRESSURE: 43255500 17.3215 179.332 74.9993 179.332 474.432 142.27 74.9993 142.27 628.426 GPRESSURE: 43255500 103.252 213.436 -60.684 101.736 400.117 134.488 135.378 141.849 687.573 PRESSAVG: 43255500 30.4142 -40.7699 16.7914 -40.7699 -7.14425 15.8324 16.7914 15.8324 -18.1213 GPRESSAVG: 43255500 30.8597 -40.2423 18.6725 -40.7558 -7.70348 16.287 15.8719 14.5439 -18.2341 TIMING: 43255500 CPU: 44209, 0.00975382/step Wall: 44209, 0.00975382/step, 18.2735 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43255500 1948.6961 10434.9289 6895.8863 82.5452 -81712.3217 772.1954 0.0000 0.0000 24411.4794 -37166.5904 310.2243 -61578.0698 -36990.3515 309.3503 373.3930 396.9809 351372.7737 1.7162 1.6407 PRESSURE: 43256000 -122.407 272.363 108.005 272.363 276.87 119.539 108.005 119.539 756.737 GPRESSURE: 43256000 -84.4282 119.693 35.4793 291.045 224.741 235.482 254.01 81.1781 817.454 PRESSAVG: 43256000 80.4824 57.6073 61.5214 57.6073 -31.9109 16.737 61.5214 16.737 29.255 GPRESSAVG: 43256000 78.857 56.6147 62.0376 59.3161 -32.1404 15.8546 62.0244 14.7903 28.8424 TIMING: 43256000 CPU: 44213.8, 0.0096591/step Wall: 44213.8, 0.0096591/step, 18.0947 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43256000 1831.9067 10457.6125 6910.0403 89.0490 -81515.3402 759.7560 0.0000 0.0000 24360.8959 -37106.0798 309.5814 -61466.9757 -36938.2777 310.1624 303.7334 319.2556 351162.3409 25.9422 25.1863 PRESSURE: 43256500 15.9647 0.09524 377.229 0.09524 -449.546 -112.367 377.229 -112.367 290.813 GPRESSURE: 43256500 -23.1653 192.198 201.988 248.898 -309.802 -59.5548 326.726 18.902 210.126 PRESSAVG: 43256500 51.8262 10.913 20.644 10.913 13.8661 62.5868 20.644 62.5868 1.11859 GPRESSAVG: 43256500 52.2719 11.4484 21.0357 9.90132 11.7862 62.3175 19.3238 64.1299 1.71196 TIMING: 43256500 CPU: 44218.7, 0.0096649/step Wall: 44218.7, 0.00966489/step, 18.1042 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43256500 1847.3737 10412.8424 6845.3823 94.4650 -81248.0708 451.2767 0.0000 0.0000 24542.0078 -37054.7229 311.8830 -61596.7307 -36877.3899 310.4223 -47.5893 -40.9470 349609.4244 22.2703 21.9234 LDB: ============= START OF LOAD BALANCING ============== 44224.7 LDB: ============== END OF LOAD BALANCING =============== 44224.7 LDB: =============== DONE WITH MIGRATION ================ 44224.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44225.1 LDB: Largest compute 132 load 0.040643 is 12.3% of average load 0.329478 LDB: Average compute 0.012449 is 3.8% of average load 0.329478 LDB: TIME 44225.1 LOAD: AVG 0.329478 MAX 0.359764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44225.1 LOAD: AVG 0.329478 MAX 0.359764 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44225.1 LOAD: AVG 0.329478 MAX 0.34783 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44225.1 LDB: =============== DONE WITH MIGRATION ================ 44225.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43257000 357.276 -234.348 131.114 -234.348 477.609 213.311 131.114 213.311 506.539 GPRESSURE: 43257000 191.188 -329.708 241.564 -70.5983 598.448 207.698 281.964 122.868 594.364 PRESSAVG: 43257000 -17.4875 62.9731 38.3196 62.9731 -46.5573 83.6773 38.3196 83.6773 -33.3742 GPRESSAVG: 43257000 -17.8812 61.7121 36.3951 61.1658 -47.3397 83.417 37.7528 85.6764 -32.9335 TIMING: 43257000 CPU: 44223.5, 0.00969519/step Wall: 44223.5, 0.00969519/step, 18.1596 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43257000 1868.3105 10428.1592 6888.7668 93.8174 -81462.3271 882.6148 0.0000 0.0000 24464.4140 -36836.2444 310.8970 -61300.6584 -36660.9547 309.9039 447.1410 461.3333 350417.8268 -32.4730 -32.7181 PRESSURE: 43257500 331.556 -446.365 124.487 -446.365 157.207 80.7602 124.487 80.7602 145.699 GPRESSURE: 43257500 292.354 -244.621 274.925 -311.926 150.146 105.942 239.75 95.1763 164.203 PRESSAVG: 43257500 4.20638 -2.77131 61.7713 -2.77131 -7.48578 29.3967 61.7713 29.3967 7.20834 GPRESSAVG: 43257500 5.03266 -3.6438 62.0094 -3.80028 -7.22375 30.2354 59.8283 27.7886 8.22092 TIMING: 43257500 CPU: 44228.4, 0.00966905/step Wall: 44228.4, 0.00966905/step, 18.1093 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43257500 1863.7954 10458.3269 6885.9369 90.7131 -81401.8074 853.3459 0.0000 0.0000 24256.1680 -36993.5212 308.2505 -61249.6892 -36824.3503 310.3248 211.4871 202.2343 350772.4415 1.3096 2.0099 PRESSURE: 43258000 212.968 -7.04724 -297.582 -7.04724 11.3784 214.028 -297.582 214.028 -486.392 GPRESSURE: 43258000 277.132 285.438 -201.642 -162.949 42.5136 247.883 -329.878 254.968 -511.123 PRESSAVG: 43258000 -29.4493 -65.0525 63.283 -65.0525 38.0496 39.5831 63.283 39.5831 -1.27193 GPRESSAVG: 43258000 -29.7812 -64.5075 62.8954 -63.2126 40.1918 41.3225 62.0967 39.0457 -2.4245 TIMING: 43258000 CPU: 44233.2, 0.00962239/step Wall: 44233.2, 0.00962239/step, 18.0206 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43258000 1892.4061 10428.2621 6873.8569 91.8911 -81498.4783 567.7415 0.0000 0.0000 24368.7471 -37275.5736 309.6812 -61644.3206 -37102.6276 309.1013 -87.3485 -63.8258 349796.1472 2.4428 2.6620 PRESSURE: 43258500 -316.906 -115.964 258.767 -115.964 50.6349 23.0031 258.767 23.0031 176.176 GPRESSURE: 43258500 -210.806 45.0686 146.075 -146.455 124.915 55.1713 178.465 -1.05671 93.4236 PRESSAVG: 43258500 -30.1714 -16.3806 -18.8609 -16.3806 6.27138 21.1162 -18.8609 21.1162 5.1311 GPRESSAVG: 43258500 -29.7134 -18.4859 -18.9363 -16.4143 7.3834 20.7755 -17.931 19.7455 5.62279 TIMING: 43258500 CPU: 44238, 0.00962706/step Wall: 44238, 0.00962706/step, 18.028 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43258500 1921.7007 10496.4687 6877.6181 95.2263 -81221.4869 437.0226 0.0000 0.0000 24406.5626 -36986.8880 310.1618 -61393.4506 -36811.6959 309.7522 -30.0318 2.5108 349087.9139 -6.2563 -5.5691 LDB: ============= START OF LOAD BALANCING ============== 44240.2 LDB: ============== END OF LOAD BALANCING =============== 44240.2 LDB: =============== DONE WITH MIGRATION ================ 44240.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44240.6 LDB: Largest compute 107 load 0.045178 is 13.7% of average load 0.330087 LDB: Average compute 0.012459 is 3.8% of average load 0.330087 LDB: TIME 44240.6 LOAD: AVG 0.330087 MAX 0.353675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44240.6 LOAD: AVG 0.330087 MAX 0.353675 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44240.6 LOAD: AVG 0.330087 MAX 0.349602 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44240.6 LDB: =============== DONE WITH MIGRATION ================ 44240.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43259000 294.123 261.672 -163.737 261.672 293.206 135.978 -163.737 135.978 -114.515 GPRESSURE: 43259000 202.038 218.591 -7.79528 207.763 277.736 168.574 -215.83 159.8 33.0026 PRESSAVG: 43259000 -42.8513 41.1406 -42.6277 41.1406 39.9785 -54.8949 -42.6277 -54.8949 4.57939 GPRESSAVG: 43259000 -43.4483 41.3733 -40.3951 42.7199 40.7133 -55.2983 -42.296 -54.329 6.39235 TIMING: 43259000 CPU: 44242.8, 0.00965205/step Wall: 44242.8, 0.00965205/step, 18.0735 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43259000 1909.8235 10606.1993 6925.6790 97.7103 -81363.9947 586.2215 0.0000 0.0000 24206.0727 -37032.2885 307.6139 -61238.3611 -36859.4792 310.6343 157.6049 170.9256 350944.9149 0.5689 1.2191 PRESSURE: 43259500 323.278 331.047 -260.347 331.047 -115.02 -21.7186 -260.347 -21.7186 -84.8171 GPRESSURE: 43259500 184.514 443.195 -491.805 184.936 20.5559 64.7966 71.9668 -6.96045 27.6557 PRESSAVG: 43259500 -37.8908 45.413 -12.7453 45.413 27.5566 12.1377 -12.7453 12.1377 -11.6573 GPRESSAVG: 43259500 -36.9431 43.9656 -13.378 45.7649 28.8707 10.5374 -11.5506 13.8898 -11.9518 TIMING: 43259500 CPU: 44247.6, 0.00966354/step Wall: 44247.6, 0.00966353/step, 18.0936 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43259500 1903.6164 10402.8713 6873.8976 87.4290 -81941.4804 946.4800 0.0000 0.0000 24370.2020 -37356.9841 309.6997 -61727.1860 -37172.3665 309.5971 41.1471 77.5751 349288.3819 -7.3305 -6.6747 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 154.165 391.056 120.284 391.056 96.8113 -351.639 120.284 -351.639 -253.52 GPRESSURE: 43260000 75.9245 491.148 89.2089 216.752 157.63 -272.258 45.8751 -263.003 -170.477 PRESSAVG: 43260000 -7.87825 -37.5455 -2.69996 -37.5455 -34.3271 -4.2891 -2.69996 -4.2891 -9.61816 GPRESSAVG: 43260000 -6.76899 -33.7844 -2.7547 -38.4943 -32.9243 -1.98568 -3.29722 -6.76951 -8.44949 TIMING: 43260000 CPU: 44252.5, 0.00968473/step Wall: 44252.5, 0.00968473/step, 18.132 hours remaining, 3939.058594 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: 43260000 1869.7471 10298.7300 6804.0222 81.2622 -81677.6668 868.8761 0.0000 0.0000 24314.4495 -37440.5796 308.9912 -61755.0292 -37253.6930 309.1397 -0.8479 21.0257 350741.3358 -17.2745 -16.0476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43260000 LDB: ============= START OF LOAD BALANCING ============== 44255.6 LDB: ============== END OF LOAD BALANCING =============== 44255.6 LDB: =============== DONE WITH MIGRATION ================ 44255.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44256 LDB: Largest compute 107 load 0.045199 is 13.7% of average load 0.329505 LDB: Average compute 0.012457 is 3.8% of average load 0.329505 LDB: TIME 44256 LOAD: AVG 0.329505 MAX 0.3543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44256 LOAD: AVG 0.329505 MAX 0.3543 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44256 LOAD: AVG 0.329505 MAX 0.348873 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44256 LDB: =============== DONE WITH MIGRATION ================ 44256 Info: useSync: 1 useProxySync: 0 PRESSURE: 43260500 511.306 -246.494 -99.8999 -246.494 447.007 219.745 -99.8999 219.745 -232.781 GPRESSURE: 43260500 598.713 -203.183 -166.337 -212.525 447.311 310.158 -64.0897 204.067 -239.336 PRESSAVG: 43260500 41.6395 53.819 -4.54156 53.819 -70.4782 21.8724 -4.54156 21.8724 27.253 GPRESSAVG: 43260500 41.6286 51.628 -4.32182 53.0663 -71.0848 23.651 -4.80549 22.1385 27.1518 TIMING: 43260500 CPU: 44257.3, 0.009692/step Wall: 44257.3, 0.009692/step, 18.1442 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43260500 1889.6425 10411.4375 6815.1615 75.0961 -81800.7818 852.7046 0.0000 0.0000 24543.6792 -37213.0605 311.9043 -61756.7396 -37043.0413 308.7918 241.8440 268.8961 348795.2074 -0.5286 -0.7681 PRESSURE: 43261000 -577.56 129.182 280.828 129.182 -415.599 -22.8838 280.828 -22.8838 -157.309 GPRESSURE: 43261000 -454.829 98.5413 181.152 168.406 -418.888 199.052 161.812 -31.8744 -233.486 PRESSAVG: 43261000 19.5204 37.2535 -15.192 37.2535 -25.2095 -52.3803 -15.192 -52.3803 -9.74317 GPRESSAVG: 43261000 18.2369 37.2201 -17.5238 36.3934 -26.3817 -51.1862 -14.3154 -51.6612 -9.9748 TIMING: 43261000 CPU: 44262.2, 0.00965888/step Wall: 44262.2, 0.00965888/step, 18.0809 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43261000 1904.8157 10420.8036 6863.7113 77.4746 -81548.0990 558.3246 0.0000 0.0000 24443.3376 -37279.6316 310.6291 -61722.9692 -37088.8403 310.1150 -383.4895 -369.0677 348753.4504 -5.1441 -6.0399 PRESSURE: 43261500 -242.023 235.548 59.9074 235.548 -45.7937 -259.847 59.9074 -259.847 -9.93759 GPRESSURE: 43261500 -265.904 -17.1832 75.2992 176.318 -168.754 -211.262 16.8492 -211.819 188.212 PRESSAVG: 43261500 35.6895 -43.9764 6.98701 -43.9764 -42.6161 -37.9026 6.98701 -37.9026 6.46348 GPRESSAVG: 43261500 35.5559 -44.8365 7.75639 -41.3082 -43.9335 -39.902 8.35296 -36.6773 8.24872 TIMING: 43261500 CPU: 44266.9, 0.00954944/step Wall: 44266.9, 0.00954944/step, 17.8747 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43261500 1904.9679 10430.1126 6886.1809 92.6514 -81674.7104 778.1973 0.0000 0.0000 24394.1828 -37188.4176 310.0044 -61582.6004 -37010.6080 309.3863 -99.2513 -82.1484 350876.4712 -0.1544 -0.0430 LDB: ============= START OF LOAD BALANCING ============== 44271 LDB: ============== END OF LOAD BALANCING =============== 44271 LDB: =============== DONE WITH MIGRATION ================ 44271 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44271.4 LDB: Largest compute 77 load 0.041333 is 12.5% of average load 0.329579 LDB: Average compute 0.012444 is 3.8% of average load 0.329579 LDB: TIME 44271.4 LOAD: AVG 0.329579 MAX 0.354161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44271.4 LOAD: AVG 0.329579 MAX 0.354161 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44271.4 LOAD: AVG 0.329579 MAX 0.348718 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44271.4 LDB: =============== DONE WITH MIGRATION ================ 44271.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43262000 527.859 146.625 1.89822 146.625 206.865 -7.93567 1.89822 -7.93567 -325.02 GPRESSURE: 43262000 551.177 247.966 45.4855 173.759 214.14 25.338 45.4179 166.624 -311.104 PRESSAVG: 43262000 -30.3438 31.0784 10.3526 31.0784 -15.3801 -44.0387 10.3526 -44.0387 -24.3894 GPRESSAVG: 43262000 -29.3191 29.3779 11.1327 32.5754 -15.321 -45.3334 9.09295 -43.2377 -24.8669 TIMING: 43262000 CPU: 44271.7, 0.00955835/step Wall: 44271.7, 0.00955835/step, 17.89 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43262000 1897.7354 10449.6812 6865.5609 83.6114 -81772.9388 756.6666 0.0000 0.0000 24461.2392 -37258.4441 310.8566 -61719.6833 -37079.7896 310.0137 136.5681 151.4044 350177.1965 -23.3711 -23.1690 PRESSURE: 43262500 -641.424 94.207 -74.4911 94.207 119.089 44.0772 -74.4911 44.0772 -39.6558 GPRESSURE: 43262500 -579.231 19.2965 -149.764 -81.5 247.277 4.6937 85.2344 213.699 -111.403 PRESSAVG: 43262500 29.9208 -9.6104 -26.606 -9.6104 14.183 -4.92666 -26.606 -4.92666 -4.28116 GPRESSAVG: 43262500 30.5863 -6.91347 -29.1201 -6.75234 15.4616 -4.00837 -26.2108 -3.15696 -5.94923 TIMING: 43262500 CPU: 44276.5, 0.00960096/step Wall: 44276.5, 0.00960096/step, 17.9685 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43262500 1949.3301 10509.0462 6906.0758 92.5196 -81691.5363 677.3627 0.0000 0.0000 24455.3725 -37101.8293 310.7821 -61557.2018 -36919.6843 310.6587 -187.3304 -147.7855 348503.0515 13.2742 13.3662 PRESSURE: 43263000 -14.4702 -38.4274 95.0312 -38.4274 284.854 -98.5069 95.0312 -98.5069 -103.333 GPRESSURE: 43263000 147.468 -110.637 64.6515 -34.1014 198.309 -31.2379 79.4874 -73.8645 -156.103 PRESSAVG: 43263000 -81.9378 24.231 -21.4715 24.231 0.250262 18.4775 -21.4715 18.4775 -18.6347 GPRESSAVG: 43263000 -82.1518 24.7031 -21.948 23.8508 -0.399134 17.8001 -20.7313 17.132 -16.8109 TIMING: 43263000 CPU: 44281.3, 0.00959183/step Wall: 44281.3, 0.00959183/step, 17.95 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43263000 1876.8312 10341.7554 6891.5471 103.2203 -81621.5870 619.6014 0.0000 0.0000 24419.3906 -37369.2410 310.3248 -61788.6316 -37184.9325 310.7437 55.6834 63.2245 349906.8248 -33.4407 -33.1206 LDB: ============= START OF LOAD BALANCING ============== 44286.4 LDB: ============== END OF LOAD BALANCING =============== 44286.4 LDB: =============== DONE WITH MIGRATION ================ 44286.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44286.8 LDB: Largest compute 95 load 0.042079 is 12.7% of average load 0.330478 LDB: Average compute 0.012492 is 3.8% of average load 0.330478 LDB: TIME 44286.8 LOAD: AVG 0.330478 MAX 0.360543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44286.8 LOAD: AVG 0.330478 MAX 0.360543 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44286.8 LOAD: AVG 0.330478 MAX 0.349149 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44286.8 LDB: =============== DONE WITH MIGRATION ================ 44286.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43263500 -466.571 -187.485 178.209 -187.485 -109.682 -247.955 178.209 -247.955 631.786 GPRESSURE: 43263500 -400.32 -194.518 23.2606 -238.915 -77.6842 -274.706 63.1484 -171.368 669.756 PRESSAVG: 43263500 8.99529 -53.5529 21.5762 -53.5529 6.12706 -62.0862 21.5762 -62.0862 -1.8437 GPRESSAVG: 43263500 9.74238 -52.5075 21.6145 -54.7872 5.79618 -60.4077 21.3438 -62.2616 -4.46182 TIMING: 43263500 CPU: 44286.1, 0.00966441/step Wall: 44286.1, 0.00966441/step, 18.0845 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43263500 1903.7170 10563.2357 6881.2404 96.8507 -81624.9757 651.2660 0.0000 0.0000 24290.8692 -37237.7967 308.6915 -61528.6659 -37050.0723 309.6750 18.5111 63.9172 349739.8367 4.4262 3.6922 PRESSURE: 43264000 113.916 75.2681 11.1127 75.2681 -388.108 68.913 11.1127 68.913 40.6286 GPRESSURE: 43264000 87.9185 -61.1247 144.105 94.7774 -267.841 15.5505 9.03025 106.878 63.3993 PRESSAVG: 43264000 -20.0438 -19.6716 -56.7926 -19.6716 -1.24999 -30.7582 -56.7926 -30.7582 -8.45871 GPRESSAVG: 43264000 -20.8193 -20.6681 -54.9974 -18.5628 -2.12378 -32.5775 -57.4735 -30.3278 -8.57398 TIMING: 43264000 CPU: 44291, 0.00967737/step Wall: 44291, 0.00967737/step, 18.1074 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43264000 1894.3694 10454.2866 6866.4648 81.7946 -81343.9035 604.7632 0.0000 0.0000 24301.1196 -37141.1053 308.8218 -61442.2249 -36965.9855 309.6899 -77.8543 -38.8410 350379.0037 -9.9175 -10.5057 PRESSURE: 43264500 -158.68 -86.3836 -11.9131 -86.3836 -544.552 -98.1436 -11.9131 -98.1436 359.078 GPRESSURE: 43264500 -168.462 -83.0836 -45.7999 53.5108 -544.534 -116.532 -224.095 -19.963 390.929 PRESSAVG: 43264500 81.0854 25.3125 5.30331 25.3125 -48.9651 -7.76503 5.30331 -7.76503 8.74301 GPRESSAVG: 43264500 82.1694 24.4521 5.40565 25.5651 -49.1868 -7.54328 6.12967 -7.11943 8.29955 TIMING: 43264500 CPU: 44295.8, 0.00959275/step Wall: 44295.8, 0.00959275/step, 17.9478 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43264500 1916.0629 10388.4625 6822.0040 88.0002 -81585.5627 655.4207 0.0000 0.0000 24182.7773 -37532.8350 307.3179 -61715.6124 -37354.5255 309.4557 -114.7181 -107.3557 349619.1349 13.6211 13.7607 LDB: ============= START OF LOAD BALANCING ============== 44301.8 LDB: ============== END OF LOAD BALANCING =============== 44301.8 LDB: =============== DONE WITH MIGRATION ================ 44301.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44302.2 LDB: Largest compute 95 load 0.039883 is 12.1% of average load 0.330569 LDB: Average compute 0.012513 is 3.8% of average load 0.330569 LDB: TIME 44302.2 LOAD: AVG 0.330569 MAX 0.356785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44302.2 LOAD: AVG 0.330569 MAX 0.356785 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44302.2 LOAD: AVG 0.330569 MAX 0.350025 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44302.2 LDB: =============== DONE WITH MIGRATION ================ 44302.2 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 PRESSURE: 43265000 -172.241 -62.7461 -189.669 -62.7461 -147.144 -186.293 -189.669 -186.293 180.456 GPRESSURE: 43265000 1.78495 73.4903 -130.33 103.497 -115.502 -287.635 -86.0176 -126.96 82.1888 PRESSAVG: 43265000 44.3203 -16.7221 -16.6937 -16.7221 -22.9508 15.1183 -16.6937 15.1183 39.2391 GPRESSAVG: 43265000 43.7858 -15.6695 -15.3534 -17.8969 -22.7168 16.014 -17.3214 15.8121 40.4916 TIMING: 43265000 CPU: 44300.6, 0.00972859/step Wall: 44300.6, 0.00972859/step, 18.2006 hours remaining, 3939.058594 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: 43265000 1926.8806 10283.3739 6911.6501 102.8644 -81671.5104 607.8746 0.0000 0.0000 24368.5673 -37470.2994 309.6789 -61838.8667 -37303.6139 309.1473 -46.3097 -10.5094 349065.3539 20.2029 20.5202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43265000 WRITING VELOCITIES TO RESTART FILE AT STEP 43265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43265500 821.875 120.296 -5.82934 120.296 370.923 381.954 -5.82934 381.954 240.03 GPRESSURE: 43265500 886.747 161.046 -69.9251 100.589 216.988 421.563 117.765 283.612 416.71 PRESSAVG: 43265500 19.1365 -12.4567 -30.5709 -12.4567 -25.6782 5.96852 -30.5709 5.96852 19.493 GPRESSAVG: 43265500 21.2771 -11.3289 -32.3784 -11.6461 -24.7852 4.97564 -30.0159 7.0514 19.427 TIMING: 43265500 CPU: 44305.4, 0.0095784/step Wall: 44305.4, 0.0095784/step, 17.9183 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43265500 1839.7670 10407.8489 6891.1837 84.1484 -81986.5561 994.2808 0.0000 0.0000 24525.2247 -37244.1027 311.6697 -61769.3274 -37056.0423 309.1758 477.6092 506.8149 349119.0457 4.3171 5.3063 PRESSURE: 43266000 -433.849 -167.825 177.509 -167.825 -341.611 -431.763 177.509 -431.763 -117.864 GPRESSURE: 43266000 -328.165 -101.655 -29.3695 -303.142 -375.582 -434.167 210.383 -343.157 -97.0809 PRESSAVG: 43266000 53.3486 45.7308 -18.8992 45.7308 -87.9435 31.9844 -18.8992 31.9844 -15.5856 GPRESSAVG: 43266000 53.6399 46.7938 -18.8446 46.9283 -88.3744 35.0697 -19.86 29.7547 -16.0234 TIMING: 43266000 CPU: 44310.2, 0.00961609/step Wall: 44310.2, 0.00961609/step, 17.9874 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43266000 1896.7738 10447.0873 6923.1615 88.5699 -81436.1216 528.7889 0.0000 0.0000 24415.7182 -37136.0221 310.2781 -61551.7403 -36960.8367 310.1041 -297.7748 -266.9425 349609.9506 -16.7268 -16.9193 PRESSURE: 43266500 -526.992 -150.528 100.62 -150.528 -468.242 140.756 100.62 140.756 146.08 GPRESSURE: 43266500 -378.586 -80.4289 129.741 -40.6186 -488.736 -143.382 104.833 143.723 76.9741 PRESSAVG: 43266500 33.6183 42.6718 20.5138 42.6718 -80.2196 6.49403 20.5138 6.49403 -17.4187 GPRESSAVG: 43266500 34.3112 41.2165 22.2172 42.8888 -78.9112 4.9487 20.3751 7.94829 -16.3554 TIMING: 43266500 CPU: 44315, 0.00962421/step Wall: 44315, 0.00962421/step, 18.0013 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43266500 1874.3200 10423.3407 6868.8596 88.1431 -81436.8162 684.0684 0.0000 0.0000 24347.0187 -37151.0656 309.4051 -61498.0843 -36972.9095 309.3090 -283.0510 -263.4491 350058.8143 -21.3400 -20.3185 LDB: ============= START OF LOAD BALANCING ============== 44317.2 LDB: ============== END OF LOAD BALANCING =============== 44317.2 LDB: =============== DONE WITH MIGRATION ================ 44317.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44317.6 LDB: Largest compute 2463 load 0.041121 is 12.4% of average load 0.330536 LDB: Average compute 0.012489 is 3.8% of average load 0.330536 LDB: TIME 44317.6 LOAD: AVG 0.330536 MAX 0.358883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44317.6 LOAD: AVG 0.330536 MAX 0.358883 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44317.6 LOAD: AVG 0.330536 MAX 0.349596 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44317.6 LDB: =============== DONE WITH MIGRATION ================ 44317.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43267000 -320.075 126.421 -143.244 126.421 93.7208 31.1544 -143.244 31.1544 -219.684 GPRESSURE: 43267000 -228.269 70.3144 -99.861 81.5539 -16.7266 -66.1071 -20.7662 -42.0829 -125.547 PRESSAVG: 43267000 38.6969 -40.2601 0.405343 -40.2601 -25.3285 39.8274 0.405343 39.8274 7.17073 GPRESSAVG: 43267000 40.193 -39.5573 -0.0859628 -38.9519 -25.1555 39.1852 0.687698 40.2817 7.22274 TIMING: 43267000 CPU: 44319.8, 0.00958551/step Wall: 44319.8, 0.00958551/step, 17.9276 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43267000 1971.3899 10398.0018 6967.0795 96.2138 -81495.8880 756.1339 0.0000 0.0000 24251.6478 -37055.4213 308.1931 -61307.0692 -36887.8118 310.6128 -148.6795 -123.5142 350998.1663 6.8464 7.4201 PRESSURE: 43267500 479.413 33.49 -181.044 33.49 176.639 -15.5502 -181.044 -15.5502 478.036 GPRESSURE: 43267500 516.928 -278.819 -211.325 24.7754 188.98 22.0841 -248.72 -100.622 545.8 PRESSAVG: 43267500 6.02154 -7.73593 13.3607 -7.73593 -0.603059 13.5636 13.3607 13.5636 -24.7889 GPRESSAVG: 43267500 4.05727 -10.1197 13.2514 -6.82596 1.9481 14.08 16.2942 12.3481 -26.5545 TIMING: 43267500 CPU: 44324.6, 0.00954301/step Wall: 44324.6, 0.00954301/step, 17.8468 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43267500 1926.4800 10427.2504 6930.3030 102.5508 -81798.6146 885.3379 0.0000 0.0000 24446.7045 -37079.9880 310.6719 -61526.6925 -36894.3972 309.7642 378.0297 417.2361 348994.2319 -6.4568 -6.8497 PRESSURE: 43268000 -339.292 -86.755 482.848 -86.755 -94.2672 -99.7511 482.848 -99.7511 -190.456 GPRESSURE: 43268000 -335.069 -271.228 361.648 -7.52888 -118.711 53.3 587.475 32.7213 -100.8 PRESSAVG: 43268000 49.26 -35.8404 -41.0821 -35.8404 -62.3556 -10.8858 -41.0821 -10.8858 17.3905 GPRESSAVG: 43268000 48.4103 -35.9656 -40.399 -35.1337 -61.8063 -11.3146 -40.4837 -10.2491 16.353 TIMING: 43268000 CPU: 44329.4, 0.00959499/step Wall: 44329.4, 0.00959499/step, 17.9426 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43268000 1854.5522 10357.1716 6856.4735 90.8036 -81520.5515 615.5484 0.0000 0.0000 24348.4915 -37397.5107 309.4238 -61746.0022 -37205.6944 310.7881 -208.0050 -184.8598 351378.9105 1.4316 0.9857 LDB: ============= START OF LOAD BALANCING ============== 44332.6 LDB: ============== END OF LOAD BALANCING =============== 44332.6 LDB: =============== DONE WITH MIGRATION ================ 44332.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44332.9 LDB: Largest compute 107 load 0.041439 is 12.5% of average load 0.330476 LDB: Average compute 0.012455 is 3.8% of average load 0.330476 LDB: TIME 44332.9 LOAD: AVG 0.330476 MAX 0.349436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44332.9 LOAD: AVG 0.330476 MAX 0.349436 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44332.9 LOAD: AVG 0.330476 MAX 0.349436 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44332.9 LDB: =============== DONE WITH MIGRATION ================ 44332.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43268500 166.789 113.668 59.5183 113.668 -107.607 -41.0779 59.5183 -41.078 63.3503 GPRESSURE: 43268500 295.376 18.5137 154.568 -10.798 -163.616 -122.048 139.051 -190.139 34.232 PRESSAVG: 43268500 32.4447 24.24 -6.46143 24.24 -64.6051 -25.1813 -6.46143 -25.1813 -4.89154 GPRESSAVG: 43268500 31.1081 26.65 -7.7262 25.0801 -65.1671 -24.6008 -5.00505 -26.1333 -5.64397 TIMING: 43268500 CPU: 44334.2, 0.00962932/step Wall: 44334.2, 0.00962932/step, 18.0055 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43268500 1892.1979 10434.7469 6835.1806 93.2620 -81668.9362 704.9034 0.0000 0.0000 24325.0754 -37383.5700 309.1262 -61708.6454 -37197.2725 309.0238 40.8439 55.3308 349520.8335 -12.3507 -13.2343 PRESSURE: 43269000 -105.428 -59.0273 273.825 -59.0273 -488.134 -307.818 273.825 -307.818 -398.482 GPRESSURE: 43269000 -153.352 90.2285 102.796 7.00115 -542.462 -350.846 288.96 -240.099 -216.911 PRESSAVG: 43269000 4.27044 -73.8699 9.93235 -73.8699 48.7065 -61.5146 9.93235 -61.5146 -31.6364 GPRESSAVG: 43269000 4.15412 -74.5996 8.8013 -74.0585 48.0616 -63.0297 8.50756 -61.0167 -29.6014 TIMING: 43269000 CPU: 44339, 0.00964396/step Wall: 44339, 0.00964396/step, 18.0315 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43269000 1891.6822 10403.2321 6820.8619 106.5098 -81360.0188 552.0734 0.0000 0.0000 24292.6070 -37293.0525 308.7136 -61585.6594 -37114.2047 308.9068 -330.6813 -304.2416 349319.5997 7.1135 7.5381 PRESSURE: 43269500 77.6575 -255.808 -229.518 -255.808 162.605 -101.051 -229.518 -101.051 1.99383 GPRESSURE: 43269500 104.793 -326.407 -141.363 -494.934 256.668 -75.2068 -148.319 -55.1012 -29.4221 PRESSAVG: 43269500 28.4028 13.5428 -26.7541 13.5428 6.77537 -37.3106 -26.7541 -37.3106 17.5646 GPRESSAVG: 43269500 28.6326 13.2729 -25.1653 13.2545 5.89204 -37.6753 -25.4588 -38.938 18.8026 TIMING: 43269500 CPU: 44343.9, 0.00965543/step Wall: 44343.9, 0.00965543/step, 18.0516 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43269500 1920.4616 10379.1877 6889.2372 88.4710 -81617.4161 748.7427 0.0000 0.0000 24296.3798 -37294.9361 308.7616 -61591.3159 -37106.3496 309.3858 80.7521 110.6796 350753.9175 17.5809 17.7757 LDB: ============= START OF LOAD BALANCING ============== 44348 LDB: ============== END OF LOAD BALANCING =============== 44348 LDB: =============== DONE WITH MIGRATION ================ 44348 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44348.4 LDB: Largest compute 276 load 0.040130 is 12.1% of average load 0.330386 LDB: Average compute 0.012442 is 3.8% of average load 0.330386 LDB: TIME 44348.4 LOAD: AVG 0.330386 MAX 0.355999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44348.4 LOAD: AVG 0.330386 MAX 0.355999 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44348.4 LOAD: AVG 0.330386 MAX 0.349701 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44348.4 LDB: =============== DONE WITH MIGRATION ================ 44348.4 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 PRESSURE: 43270000 687.577 216.291 92.9814 216.291 260.248 -471.06 92.9814 -471.06 297.498 GPRESSURE: 43270000 638.686 333.964 221.826 115.502 409.242 -520.418 114.497 -578.619 322.125 PRESSAVG: 43270000 10.3517 38.7722 -6.4519 38.7722 12.9438 -34.2595 -6.4519 -34.2595 5.42558 GPRESSAVG: 43270000 10.354 40.9488 -6.32414 38.3765 13.852 -32.6486 -8.66738 -34.8025 3.56151 TIMING: 43270000 CPU: 44348.7, 0.00964868/step Wall: 44348.7, 0.00964868/step, 18.0377 hours remaining, 3939.058594 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: 43270000 1864.1761 10593.5611 6914.5085 92.3152 -81650.2861 780.9977 0.0000 0.0000 24433.9617 -36970.7658 310.5100 -61404.7275 -36800.8496 310.1510 415.1077 456.6842 350421.8982 9.5737 9.2559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43270000 WRITING VELOCITIES TO RESTART FILE AT STEP 43270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43270500 -471.213 -325.81 -77.0964 -325.81 -354.188 88.6851 -77.0964 88.6851 37.2915 GPRESSURE: 43270500 -485.367 -186.537 -314.8 -194.934 -254.026 81.053 -29.798 98.7176 -54.0954 PRESSAVG: 43270500 -25.5 38.3232 17.8717 38.3232 1.41088 -38.0567 17.8717 -38.0567 26.1977 GPRESSAVG: 43270500 -27.2788 37.6535 17.4707 39.2702 1.57598 -38.4902 17.9805 -37.6613 27.3709 TIMING: 43270500 CPU: 44353.5, 0.00954818/step Wall: 44353.5, 0.00954818/step, 17.8485 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43270500 1985.9418 10477.1533 6913.1715 83.1013 -81233.2378 523.1005 0.0000 0.0000 24205.5754 -37045.1939 307.6076 -61250.7693 -36868.3755 310.4951 -262.7031 -264.4962 351503.1440 0.7029 0.5560 PRESSURE: 43271000 -94.1757 111.777 126.001 111.777 308.436 162.581 126.001 162.581 -86.7833 GPRESSURE: 43271000 -5.86755 124.277 94.2713 238.793 247.542 89.0933 277.845 230.423 -69.2818 PRESSAVG: 43271000 -28.0746 -12.0546 22.5098 -12.0546 70.0278 23.6162 22.5098 23.6162 17.529 GPRESSAVG: 43271000 -29.5405 -12.277 22.338 -13.8936 69.3595 22.7608 21.6556 24.1427 17.3752 TIMING: 43271000 CPU: 44358.2, 0.00954396/step Wall: 44358.2, 0.00954396/step, 17.8393 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43271000 1924.0071 10405.8418 6858.3178 88.8239 -81896.5899 945.2057 0.0000 0.0000 24359.0876 -37315.3058 309.5585 -61674.3934 -37127.6792 309.4858 42.4924 57.4642 351002.4155 19.8274 19.0647 LDB: ============= START OF LOAD BALANCING ============== 44363.3 LDB: ============== END OF LOAD BALANCING =============== 44363.3 LDB: =============== DONE WITH MIGRATION ================ 44363.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44363.7 LDB: Largest compute 111 load 0.043688 is 13.2% of average load 0.330212 LDB: Average compute 0.012441 is 3.8% of average load 0.330212 LDB: TIME 44363.7 LOAD: AVG 0.330212 MAX 0.35303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44363.7 LOAD: AVG 0.330212 MAX 0.35303 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44363.7 LOAD: AVG 0.330212 MAX 0.34891 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44363.7 LDB: =============== DONE WITH MIGRATION ================ 44363.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43271500 -39.6416 -162.004 128.378 -162.004 330.664 -243.055 128.378 -243.055 -292.701 GPRESSURE: 43271500 -70.4043 -125.777 169.404 -53.6411 199.523 -275.106 137.104 -139.931 -133.853 PRESSAVG: 43271500 -62.0192 38.6573 30.8891 38.6573 15.2978 4.10409 30.8891 4.10409 -18.1931 GPRESSAVG: 43271500 -60.4906 37.0968 29.3889 39.0653 15.6119 4.873 30.8127 5.118 -18.827 TIMING: 43271500 CPU: 44363, 0.00958914/step Wall: 44363, 0.00958914/step, 17.9224 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43271500 1890.0458 10414.6473 6872.9293 94.0722 -81457.4075 571.4893 0.0000 0.0000 24242.4511 -37371.7726 308.0762 -61614.2237 -37195.1680 308.5265 -0.5596 -1.5781 350607.8513 -21.6382 -21.2352 PRESSURE: 43272000 -452.872 84.8218 88.0418 84.8218 -590.326 162.744 88.0418 162.744 -152.041 GPRESSURE: 43272000 -553.975 313.731 23.9594 -36.706 -482.177 161.022 16.7903 126.546 -160.485 PRESSAVG: 43272000 -42.5982 -29.8227 5.07234 -29.8227 19.2571 52.547 5.07234 52.547 11.2867 GPRESSAVG: 43272000 -42.9049 -29.6511 6.19002 -31.2447 19.051 52.4548 2.68169 51.4963 9.77883 TIMING: 43272000 CPU: 44367.9, 0.00963839/step Wall: 44367.9, 0.00963839/step, 18.0131 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43272000 1911.2613 10405.0721 6882.2753 95.4410 -81678.3292 723.5726 0.0000 0.0000 24441.4981 -37219.2088 310.6057 -61660.7070 -37044.3038 309.4771 -398.4127 -398.8790 350956.6143 -4.0181 -4.6917 PRESSURE: 43272500 -104.209 703.956 329.899 703.956 -185.218 -243.184 329.899 -243.184 47.7082 GPRESSURE: 43272500 -31.7027 608.99 232.909 676.546 -78.1645 -55.2547 237.683 -239.315 -66.173 PRESSAVG: 43272500 45.8324 69.0974 -51.9584 69.0974 15.4875 23.8171 -51.9584 23.8171 26.1678 GPRESSAVG: 43272500 44.4533 70.7566 -52.4848 69.583 16.9804 23.9384 -49.6447 24.5719 25.062 TIMING: 43272500 CPU: 44372.7, 0.00969253/step Wall: 44372.7, 0.00969253/step, 18.1129 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43272500 1894.3795 10319.1019 6875.0960 107.1891 -81297.6306 537.2499 0.0000 0.0000 24263.3224 -37301.2918 308.3415 -61564.6142 -37117.7367 308.8841 -80.5729 -58.6801 349935.4417 29.1626 28.8319 LDB: ============= START OF LOAD BALANCING ============== 44378.8 LDB: ============== END OF LOAD BALANCING =============== 44378.8 LDB: =============== DONE WITH MIGRATION ================ 44378.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44379.1 LDB: Largest compute 111 load 0.041351 is 12.5% of average load 0.331104 LDB: Average compute 0.012464 is 3.8% of average load 0.331104 LDB: TIME 44379.1 LOAD: AVG 0.331104 MAX 0.357737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44379.1 LOAD: AVG 0.331104 MAX 0.357737 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44379.1 LOAD: AVG 0.331104 MAX 0.349893 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44379.1 LDB: =============== DONE WITH MIGRATION ================ 44379.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43273000 -199.66 -31.7314 592.498 -31.7314 -580.462 -25.2781 592.498 -25.2781 172.692 GPRESSURE: 43273000 -233.862 -187.925 548.614 44.1619 -540.783 -261.062 535.31 -58.4737 191.742 PRESSAVG: 43273000 23.3993 32.451 30.751 32.451 -55.7875 9.60141 30.751 9.60141 6.59405 GPRESSAVG: 43273000 24.2693 30.1616 32.2383 31.0252 -56.4711 8.4828 29.4464 10.8062 7.04417 TIMING: 43273000 CPU: 44377.5, 0.00968781/step Wall: 44377.5, 0.00968781/step, 18.1027 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43273000 1897.9237 10263.3495 6835.2196 96.2131 -81207.6027 493.7701 0.0000 0.0000 24384.9198 -37236.2069 309.8867 -61621.1267 -37052.6175 309.2540 -202.4768 -194.3009 349470.0725 -8.5981 -8.3859 PRESSURE: 43273500 231.302 -79.2769 269.617 -79.2769 110.24 -383.814 269.617 -383.814 -87.4487 GPRESSURE: 43273500 305.115 7.05085 190.299 -127.466 -5.82209 -329.027 316.017 -174.174 15.2009 PRESSAVG: 43273500 -11.0215 26.5269 -26.6948 26.5269 -42.1954 0.503381 -26.6948 0.503382 -4.8938 GPRESSAVG: 43273500 -10.5597 24.6835 -26.3239 27.2839 -42.9727 1.07698 -26.4631 1.92328 -3.49835 TIMING: 43273500 CPU: 44382.3, 0.00959528/step Wall: 44382.3, 0.00959528/step, 17.9285 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43273500 1890.4744 10362.9679 6896.8849 106.6599 -81541.2579 758.8080 0.0000 0.0000 24603.8143 -36921.6485 312.6685 -61525.4628 -36742.3755 309.4281 84.6978 104.8312 350514.8339 -19.3702 -19.0103 PRESSURE: 43274000 847.671 -167.998 272.107 -167.998 392.527 -231.214 272.107 -231.214 156.452 GPRESSURE: 43274000 832.536 -254.499 113.403 -209.158 403.773 -122.474 136.046 -208.669 258.075 PRESSAVG: 43274000 -49.7177 -8.23269 -3.82304 -8.23269 36.7246 -18.7651 -3.82304 -18.7651 4.08229 GPRESSAVG: 43274000 -48.3523 -9.25333 -4.27607 -7.53141 38.5199 -16.6213 -0.891741 -21.8136 4.36306 TIMING: 43274000 CPU: 44387.2, 0.00961956/step Wall: 44387.2, 0.00961956/step, 17.9725 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43274000 1930.1873 10464.1005 6877.4879 83.9131 -81190.5870 564.2083 0.0000 0.0000 24538.6352 -36732.0548 311.8402 -61270.6900 -36558.9039 311.7244 465.5497 498.1279 350626.5605 -2.9703 -1.8231 PRESSURE: 43274500 243.181 -156.648 -35.1575 -156.648 -19.9371 160.638 -35.1575 160.638 57.8354 GPRESSURE: 43274500 236.047 -128.109 1.01296 -189.001 -41.4093 67.0704 -10.5333 152.575 144.53 PRESSAVG: 43274500 12.4743 -26.2373 0.920819 -26.2373 10.5446 -26.8703 0.920819 -26.8703 -18.7857 GPRESSAVG: 43274500 12.3516 -26.2692 0.557373 -27.2285 10.0343 -26.9538 1.33174 -28.0519 -20.13 TIMING: 43274500 CPU: 44391.9, 0.00956231/step Wall: 44391.9, 0.00956231/step, 17.8643 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43274500 1902.8254 10445.7149 6947.3204 97.4165 -81265.5226 555.8539 0.0000 0.0000 24309.0227 -37007.3688 308.9222 -61316.3915 -36818.0691 311.0661 93.6930 113.0561 350321.2174 1.4111 0.7519 LDB: ============= START OF LOAD BALANCING ============== 44394.1 LDB: ============== END OF LOAD BALANCING =============== 44394.1 LDB: =============== DONE WITH MIGRATION ================ 44394.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44394.5 LDB: Largest compute 95 load 0.042471 is 12.9% of average load 0.329443 LDB: Average compute 0.012470 is 3.8% of average load 0.329443 LDB: TIME 44394.5 LOAD: AVG 0.329443 MAX 0.355742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44394.5 LOAD: AVG 0.329443 MAX 0.355742 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44394.5 LOAD: AVG 0.329443 MAX 0.348675 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44394.5 LDB: =============== DONE WITH MIGRATION ================ 44394.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43275000 WRITING COORDINATES TO RESTART FILE AT STEP 43275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43275000 -314.695 -34.4961 -14.7816 -34.4961 192.698 211.878 -14.7816 211.878 -537.495 GPRESSURE: 43275000 -237.779 15.4738 3.0875 19.4816 149.266 100.362 -72.9341 51.8899 -483.603 PRESSAVG: 43275000 -15.5232 29.3956 -19.6488 29.3956 62.1576 30.7879 -19.6488 30.7879 -31.0871 GPRESSAVG: 43275000 -16.2797 28.7612 -21.2113 28.7889 62.867 28.7793 -18.1622 30.9471 -32.4476 TIMING: 43275000 CPU: 44396.8, 0.00967399/step Wall: 44396.8, 0.00967399/step, 18.0716 hours remaining, 3939.058594 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: 43275000 1911.7800 10600.4801 6924.5215 102.7058 -81237.3643 495.3939 0.0000 0.0000 24335.4776 -36867.0055 309.2584 -61202.4831 -36697.0026 310.5805 -219.8308 -190.7053 350322.6419 5.1824 4.7133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43275000 PRESSURE: 43275500 412.565 19.0115 362.434 19.0115 221.109 349.976 362.434 349.976 349.663 GPRESSURE: 43275500 370.38 -102.6 509.129 186.144 177.986 253.602 165.163 142.397 436.724 PRESSAVG: 43275500 -22.7411 -9.28884 65.2345 -9.28884 0.082913 26.1091 65.2345 26.1091 -17.9438 GPRESSAVG: 43275500 -22.7185 -7.78255 65.6169 -10.9131 0.305767 26.9754 64.6544 24.6086 -17.6409 TIMING: 43275500 CPU: 44401.7, 0.00989483/step Wall: 44401.7, 0.00989483/step, 18.4827 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43275500 1878.9692 10570.0745 6888.9987 90.6898 -81456.5382 677.8128 0.0000 0.0000 24517.8715 -36832.1216 311.5763 -61349.9931 -36653.4810 311.4018 327.7789 328.3631 348856.1525 -13.5340 -13.3512 PRESSURE: 43276000 198.093 -125.333 -399.265 -125.333 -176.934 -346.695 -399.265 -346.695 117.211 GPRESSURE: 43276000 272.312 -246.729 -402.154 -21.9566 -276.462 -172.812 -305.362 -252.594 222.067 PRESSAVG: 43276000 29.5934 -8.72093 4.20902 -8.72093 -0.445931 33.1339 4.20902 33.1339 -1.86239 GPRESSAVG: 43276000 27.9048 -12.0943 3.5797 -7.66239 -3.06604 33.7963 3.59621 33.0174 -3.11056 TIMING: 43276000 CPU: 44406.5, 0.00956463/step Wall: 44406.5, 0.00956463/step, 17.8646 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43276000 1884.3217 10345.1825 6879.6595 85.7000 -81553.1077 655.2351 0.0000 0.0000 24389.8649 -37313.1441 309.9496 -61703.0090 -37131.2792 309.8941 46.1232 72.6393 349565.0166 9.0950 7.2427 LDB: ============= START OF LOAD BALANCING ============== 44409.6 LDB: ============== END OF LOAD BALANCING =============== 44409.6 LDB: =============== DONE WITH MIGRATION ================ 44409.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44410 LDB: Largest compute 2514 load 0.042807 is 12.9% of average load 0.331043 LDB: Average compute 0.012492 is 3.8% of average load 0.331043 LDB: TIME 44410 LOAD: AVG 0.331043 MAX 0.357888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44410 LOAD: AVG 0.331043 MAX 0.357888 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44410 LOAD: AVG 0.331043 MAX 0.350459 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44410 LDB: =============== DONE WITH MIGRATION ================ 44410 Info: useSync: 1 useProxySync: 0 PRESSURE: 43276500 -357.996 85.3573 -81.171 85.3573 547.239 259.837 -81.171 259.837 -266.487 GPRESSURE: 43276500 -159.757 49.7563 -40.2693 244.573 467.161 343.204 -69.0697 136.366 -305.72 PRESSAVG: 43276500 48.1105 -11.4694 36.7594 -11.4694 28.8588 40.8276 36.7594 40.8276 4.0178 GPRESSAVG: 43276500 47.7611 -9.60414 35.2077 -11.1179 28.8535 38.6017 37.9413 42.4895 3.31954 TIMING: 43276500 CPU: 44411.3, 0.00963945/step Wall: 44411.3, 0.00963945/step, 18.003 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43276500 1889.8285 10388.9013 6870.3707 80.3514 -81788.3996 791.5225 0.0000 0.0000 24491.9587 -37275.4665 311.2470 -61767.4252 -37090.8679 309.2322 -25.7479 0.5613 347841.0210 26.9957 26.6447 PRESSURE: 43277000 74.9923 -201.088 325.139 -201.088 -279.7 143.811 325.139 143.811 -365.317 GPRESSURE: 43277000 12.9635 -220.551 420.286 -134.407 -244.645 297.782 155.919 250.304 -339.844 PRESSAVG: 43277000 27.4986 24.5834 52.916 24.5834 -26.7325 14.4692 52.916 14.4692 9.35054 GPRESSAVG: 43277000 27.2021 22.9363 53.997 22.0604 -25.6086 14.8398 52.3214 15.1306 10.1187 TIMING: 43277000 CPU: 44416.1, 0.00953713/step Wall: 44416.1, 0.00953713/step, 17.8106 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43277000 1936.9797 10463.6124 6924.8922 75.3417 -81206.6276 505.2076 0.0000 0.0000 24349.1000 -36951.4940 309.4315 -61300.5940 -36776.2374 310.7773 -190.0083 -190.5085 348863.7245 3.3722 3.9041 PRESSURE: 43277500 145.146 -121.818 -74.3501 -121.818 -28.507 534.99 -74.3501 534.99 -322.387 GPRESSURE: 43277500 88.3473 -2.67747 -73.068 -11.4111 118.211 485.256 -144.574 319.473 -314.431 PRESSAVG: 43277500 35.4967 -39.8315 33.5089 -39.8315 -34.9012 73.7141 33.5089 73.7141 -19.745 GPRESSAVG: 43277500 36.2508 -35.3709 35.195 -39.4547 -34.8345 73.212 31.9548 72.7777 -19.5792 TIMING: 43277500 CPU: 44420.9, 0.00964402/step Wall: 44420.9, 0.00964401/step, 18.0089 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43277500 1895.9605 10407.3150 6928.8421 85.2912 -81389.3608 385.6811 0.0000 0.0000 24540.3223 -37145.9486 311.8616 -61686.2709 -36967.7303 310.0411 -68.5825 -35.9576 349221.7368 -6.3832 -6.0543 LDB: ============= START OF LOAD BALANCING ============== 44425 LDB: ============== END OF LOAD BALANCING =============== 44425 LDB: =============== DONE WITH MIGRATION ================ 44425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44425.4 LDB: Largest compute 77 load 0.043317 is 13.1% of average load 0.330139 LDB: Average compute 0.012513 is 3.8% of average load 0.330139 LDB: TIME 44425.4 LOAD: AVG 0.330139 MAX 0.354594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44425.4 LOAD: AVG 0.330139 MAX 0.354594 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44425.4 LOAD: AVG 0.330139 MAX 0.349045 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44425.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44425.4 PRESSURE: 43278000 -104.56 -0.265737 571.072 -0.265737 -469.217 -68.5454 571.072 -68.5454 301.623 GPRESSURE: 43278000 -56.5651 129.077 468.37 -77.7594 -418.385 18.4688 574.715 -159.547 277.675 PRESSAVG: 43278000 -23.8008 40.2457 -8.54594 40.2457 31.5494 25.0668 -8.54594 25.0668 -13.7429 GPRESSAVG: 43278000 -23.0412 38.2503 -8.58347 40.9912 32.7294 26.3989 -9.53213 24.7927 -12.7849 TIMING: 43278000 CPU: 44425.7, 0.00966663/step Wall: 44425.7, 0.00966664/step, 18.0498 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43278000 1910.9388 10375.4575 6891.4571 85.9065 -81240.1660 568.3032 0.0000 0.0000 24495.5276 -36912.5754 311.2924 -61408.1029 -36735.2465 309.9285 -90.7180 -65.7584 348839.0327 -1.9981 -1.0322 PRESSURE: 43278500 -273.054 6.29454 -400.197 6.29454 -520.542 -69.1179 -400.197 -69.1179 -287.892 GPRESSURE: 43278500 -331.025 100.106 -345.126 29.7703 -482.444 -2.51337 -471.888 -178.299 -225.447 PRESSAVG: 43278500 19.7473 35.5678 46.6825 35.5678 -23.095 2.40862 46.6825 2.40862 0.900085 GPRESSAVG: 43278500 18.5818 35.4885 46.1544 35.221 -24.01 1.46971 46.6208 2.47372 2.33943 TIMING: 43278500 CPU: 44430.5, 0.00957659/step Wall: 44430.5, 0.00957658/step, 17.8803 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43278500 1875.0997 10416.0893 6914.9813 103.2785 -81404.4464 475.1398 0.0000 0.0000 24584.2269 -37035.6309 312.4196 -61619.8578 -36856.3146 310.4943 -360.4960 -346.3054 349532.4177 -0.8159 -1.0296 PRESSURE: 43279000 -183.966 -147.986 -317.256 -147.986 -962.033 -209.899 -317.256 -209.899 175.399 GPRESSURE: 43279000 -125.274 -139.243 -446.607 -247.171 -827.244 -154.395 -181.411 -128.028 81.3665 PRESSAVG: 43279000 32.5381 -1.20171 34.5262 -1.20171 -16.5222 -8.9163 34.5262 -8.9163 0.227579 GPRESSAVG: 43279000 32.1437 -2.42521 32.9745 -4.90738 -16.6615 -7.62897 34.7066 -8.63096 0.409846 TIMING: 43279000 CPU: 44435.3, 0.0095624/step Wall: 44435.3, 0.00956241/step, 17.8525 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43279000 1961.9405 10320.0639 6870.1040 83.3109 -81456.7613 793.2931 0.0000 0.0000 24463.1706 -36964.8781 310.8812 -61428.0488 -36793.2556 309.5735 -323.5334 -290.3839 349359.1735 5.4145 5.2974 LDB: ============= START OF LOAD BALANCING ============== 44440.4 LDB: ============== END OF LOAD BALANCING =============== 44440.4 LDB: =============== DONE WITH MIGRATION ================ 44440.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44440.8 LDB: Largest compute 107 load 0.042026 is 12.7% of average load 0.330250 LDB: Average compute 0.012490 is 3.8% of average load 0.330250 LDB: TIME 44440.8 LOAD: AVG 0.33025 MAX 0.35571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44440.8 LOAD: AVG 0.33025 MAX 0.35571 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44440.8 LOAD: AVG 0.33025 MAX 0.349683 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44440.8 LDB: =============== DONE WITH MIGRATION ================ 44440.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43279500 -1036.93 152.113 83.2325 152.113 -137.435 351.315 83.2325 351.315 -685.247 GPRESSURE: 43279500 -925.759 199.808 -58.2758 30.6297 -177.95 325.593 -18.5642 344.024 -738.197 PRESSAVG: 43279500 13.1931 -17.7178 -4.19156 -17.7178 15.0972 31.5322 -4.19156 31.5322 -11.1043 GPRESSAVG: 43279500 11.6694 -17.6825 -3.54198 -18.247 14.4023 32.2665 -2.776 32.5057 -9.58475 TIMING: 43279500 CPU: 44440.2, 0.00967387/step Wall: 44440.2, 0.00967387/step, 18.0592 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43279500 1910.6307 10502.9430 6858.7973 94.7577 -81171.3655 283.1835 0.0000 0.0000 24434.6565 -37086.3968 310.5188 -61521.0533 -36909.0771 310.4509 -619.8722 -613.9689 349727.7686 5.7287 5.4956 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 -71.525 487.699 44.7376 487.699 9.56812 -170.414 44.7376 -170.414 -368.941 GPRESSURE: 43280000 4.5587 271.392 -148.975 444.589 -3.41308 -113.551 -150.503 -16.3731 -375.797 PRESSAVG: 43280000 20.173 37.292 28.7502 37.292 -5.43895 25.77 28.7502 25.77 4.0047 GPRESSAVG: 43280000 18.7177 34.1717 30.3903 35.824 -4.62726 26.5823 25.8351 23.6658 4.90963 TIMING: 43280000 CPU: 44445.1, 0.00988742/step Wall: 44445.1, 0.00988742/step, 18.4565 hours remaining, 3939.058594 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: 43280000 1916.9002 10434.9436 6859.7309 80.1378 -81571.2961 630.3277 0.0000 0.0000 24313.6465 -37335.6093 308.9810 -61649.2559 -37171.0027 308.8099 -143.6326 -124.8838 349145.5148 6.2463 6.3333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43280000 PRESSURE: 43280500 -157.873 272.336 -196.228 272.336 63.1528 294.322 -196.228 294.322 -119.346 GPRESSURE: 43280500 -227.634 338.557 -89.674 151.713 117.409 253.801 -180.158 193.941 -53.6138 PRESSAVG: 43280500 -19.566 72.8846 -17.5758 72.8846 0.79512 -16.8368 -17.5758 -16.8368 -61.1417 GPRESSAVG: 43280500 -19.6715 75.9517 -20.3124 74.1799 0.0542306 -17.3917 -15.7773 -15.6491 -60.8832 TIMING: 43280500 CPU: 44450, 0.00979246/step Wall: 44450, 0.00979246/step, 18.2779 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43280500 1945.3876 10358.8564 6900.4763 89.0541 -81536.4833 578.7097 0.0000 0.0000 24463.8281 -37200.1710 310.8895 -61663.9992 -37028.5455 308.5032 -71.3553 -54.6129 349854.2388 -26.6375 -26.8335 LDB: ============= START OF LOAD BALANCING ============== 44456 LDB: ============== END OF LOAD BALANCING =============== 44456 LDB: =============== DONE WITH MIGRATION ================ 44456 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44456.4 LDB: Largest compute 2514 load 0.040103 is 12.1% of average load 0.330862 LDB: Average compute 0.012454 is 3.8% of average load 0.330862 LDB: TIME 44456.4 LOAD: AVG 0.330862 MAX 0.356865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44456.4 LOAD: AVG 0.330862 MAX 0.356865 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44456.4 LOAD: AVG 0.330862 MAX 0.350511 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44456.4 LDB: =============== DONE WITH MIGRATION ================ 44456.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43281000 401.041 -146.84 -586.524 -146.84 536.616 -59.681 -586.524 -59.681 583.006 GPRESSURE: 43281000 480.405 -77.5014 -637.218 -345.763 493.236 -58.3414 -462.17 124.873 638.651 PRESSAVG: 43281000 22.3754 50.0368 -4.55947 50.0368 -22.7636 30.5362 -4.55947 30.5362 -0.570324 GPRESSAVG: 43281000 21.4404 48.8754 -4.18586 49.7807 -22.8931 30.0276 -3.44689 30.633 -0.537196 TIMING: 43281000 CPU: 44454.8, 0.00968388/step Wall: 44454.8, 0.00968388/step, 18.0739 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43281000 1877.0246 10344.2398 6916.6892 94.9183 -81358.5183 684.0773 0.0000 0.0000 24127.0496 -37314.5195 306.6097 -61441.5692 -37141.4384 309.6305 506.8879 537.4310 349016.4590 -0.3195 -0.6633 PRESSURE: 43281500 -430.974 -341.358 203.202 -341.358 -659.308 -307.587 203.202 -307.587 -174.666 GPRESSURE: 43281500 -272.333 -158.968 158.441 -363.04 -647.408 -337.687 187.768 -211.068 -225.748 PRESSAVG: 43281500 -32.3789 44.6652 -24.8225 44.6652 6.8074 -61.652 -24.8225 -61.652 22.5538 GPRESSAVG: 43281500 -30.4023 43.3242 -23.4395 45.6373 6.03459 -62.0833 -26.7341 -61.6783 20.9104 TIMING: 43281500 CPU: 44459.7, 0.00965978/step Wall: 44459.7, 0.00965978/step, 18.0276 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43281500 1897.7393 10337.7658 6967.8340 92.6888 -81282.4729 571.5522 0.0000 0.0000 24518.6197 -36896.2732 311.5858 -61414.8929 -36715.3740 310.1397 -421.6495 -381.8297 350249.5200 -1.0059 -1.1524 PRESSURE: 43282000 245.46 7.21526 -126.066 7.21526 493.252 -199.512 -126.066 -199.512 90.8941 GPRESSURE: 43282000 247.885 70.7836 -45.551 -2.3861 410.446 -226.841 -260.702 -14.7125 229.78 PRESSAVG: 43282000 2.02537 10.5027 -58.6682 10.5027 13.4853 -26.2782 -58.6682 -26.2782 37.6509 GPRESSAVG: 43282000 1.37534 10.0106 -58.3183 11.9059 14.0595 -26.893 -58.1988 -25.5297 36.7334 TIMING: 43282000 CPU: 44464.5, 0.00962567/step Wall: 44464.5, 0.00962567/step, 17.9626 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43282000 1924.1249 10464.0791 6880.4107 82.6418 -81259.5188 538.6754 0.0000 0.0000 24430.2685 -36939.3184 310.4630 -61369.5869 -36761.5800 311.7856 276.5352 296.0371 349226.3063 17.7205 17.3894 PRESSURE: 43282500 492.067 -217.676 -37.8753 -217.676 -426.782 216.559 -37.8753 216.559 -126.523 GPRESSURE: 43282500 370.781 -269.725 -291.655 -284.809 -226.992 195.231 122.218 180.371 -144.372 PRESSAVG: 43282500 -4.76511 -3.24197 -16.1991 -3.24197 -37.9802 -35.3701 -16.1991 -35.3701 9.95 GPRESSAVG: 43282500 -5.41666 -3.96391 -15.3751 -3.97879 -36.9951 -36.2479 -15.3459 -35.922 8.94359 TIMING: 43282500 CPU: 44469.3, 0.00962639/step Wall: 44469.3, 0.00962639/step, 17.9626 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43282500 1824.5757 10403.0494 6904.8432 83.6756 -81122.3752 571.2192 0.0000 0.0000 24548.8542 -36786.1578 311.9700 -61335.0121 -36608.4091 311.0403 -20.4126 -0.1944 350766.4668 -10.9318 -11.1560 LDB: ============= START OF LOAD BALANCING ============== 44471.5 LDB: ============== END OF LOAD BALANCING =============== 44471.5 LDB: =============== DONE WITH MIGRATION ================ 44471.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44471.9 LDB: Largest compute 100 load 0.042484 is 12.9% of average load 0.328636 LDB: Average compute 0.012422 is 3.8% of average load 0.328636 LDB: TIME 44471.9 LOAD: AVG 0.328636 MAX 0.350266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44471.9 LOAD: AVG 0.328636 MAX 0.350266 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44471.9 LOAD: AVG 0.328636 MAX 0.348049 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44471.9 LDB: =============== DONE WITH MIGRATION ================ 44471.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43283000 -55.7276 -147.099 -22.2843 -147.099 60.5903 -45.7192 -22.2843 -45.7192 398.778 GPRESSURE: 43283000 11.7782 -108.098 -64.0345 -332.796 107.166 76.5483 -99.5844 -238.353 377.619 PRESSAVG: 43283000 29.6309 32.446 9.1219 32.446 11.0212 -40.3314 9.1219 -40.3314 -18.7529 GPRESSAVG: 43283000 28.0824 30.0181 10.1732 33.1799 9.44181 -39.3413 8.92036 -42.024 -19.0537 TIMING: 43283000 CPU: 44474.1, 0.00961387/step Wall: 44474.1, 0.00961386/step, 17.9379 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43283000 1851.3883 10458.8875 6864.8788 93.4769 -81141.9782 541.7089 0.0000 0.0000 24374.8466 -36956.7913 309.7587 -61331.6379 -36779.9463 310.0346 134.5469 165.5208 350039.1446 7.2997 6.1568 PRESSURE: 43283500 -304.892 -97.8495 155.295 -97.8495 -554.379 -280.203 155.295 -280.203 380.742 GPRESSURE: 43283500 -456.506 76.9755 139.037 -167.365 -369.032 -415.075 151.782 -136.302 400.258 PRESSAVG: 43283500 71.0104 -10.9136 -4.0999 -10.9136 -18.1659 -46.6868 -4.0999 -46.6868 -9.61923 GPRESSAVG: 43283500 71.7138 -7.83262 -4.14492 -12.899 -17.7096 -46.4654 -2.77287 -43.333 -8.85908 TIMING: 43283500 CPU: 44478.9, 0.00962663/step Wall: 44478.9, 0.00962663/step, 17.9603 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43283500 1927.8232 10492.1335 6845.7067 96.8494 -80815.9010 387.0671 0.0000 0.0000 24421.1022 -36645.2190 310.3465 -61066.3212 -36472.2130 310.6138 -159.5099 -141.7602 351539.9202 14.4084 15.0484 PRESSURE: 43284000 -295.141 181.477 -20.4216 181.477 -256.863 418.785 -20.4216 418.785 527.196 GPRESSURE: 43284000 -326.924 95.8768 -75.9422 -124.7 -98.3823 421.252 -60.9034 247.786 432.96 PRESSAVG: 43284000 -23.6645 1.05823 84.9664 1.05823 -56.6297 -1.70574 84.9664 -1.70574 -1.0797 GPRESSAVG: 43284000 -23.9462 0.954675 85.9731 1.83314 -57.272 1.02412 82.8727 -5.36061 -1.53601 TIMING: 43284000 CPU: 44483.8, 0.00974293/step Wall: 44483.8, 0.00974293/step, 18.176 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43284000 1863.1550 10401.9923 6938.2835 82.2490 -81636.1956 792.0239 0.0000 0.0000 24533.8227 -37024.6692 311.7790 -61558.4919 -36843.0208 311.2070 -8.2693 2.5512 350957.9098 -27.1247 -27.5847 LDB: ============= START OF LOAD BALANCING ============== 44486.9 LDB: ============== END OF LOAD BALANCING =============== 44486.9 LDB: =============== DONE WITH MIGRATION ================ 44486.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44487.3 LDB: Largest compute 2514 load 0.040778 is 12.3% of average load 0.330919 LDB: Average compute 0.012446 is 3.8% of average load 0.330919 LDB: TIME 44487.3 LOAD: AVG 0.330919 MAX 0.359055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44487.3 LOAD: AVG 0.330919 MAX 0.359055 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44487.3 LOAD: AVG 0.330919 MAX 0.35049 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44487.3 LDB: =============== DONE WITH MIGRATION ================ 44487.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43284500 631.144 117.411 148.598 117.411 165.733 74.621 148.598 74.621 266.705 GPRESSURE: 43284500 776.022 227.471 -35.1143 -56.4234 129.424 120.522 81.8023 139.143 237.822 PRESSAVG: 43284500 39.7252 23.8024 18.5018 23.8024 -80.6189 -4.48374 18.5018 -4.48374 32.0522 GPRESSAVG: 43284500 38.2308 22.7737 18.2263 26.2399 -81.0498 -5.27839 18.6054 -3.86761 31.6104 TIMING: 43284500 CPU: 44488.6, 0.00968792/step Wall: 44488.6, 0.00968792/step, 18.072 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43284500 1894.9606 10431.6794 6959.1237 79.6334 -81474.6017 817.8970 0.0000 0.0000 24285.6938 -37005.6139 308.6258 -61291.3077 -36828.5130 309.9893 354.5272 381.0894 351287.9859 -2.9472 -3.7362 PRESSURE: 43285000 -102.252 43.8656 58.8375 43.8656 -77.2118 71.5259 58.8375 71.5259 73.1836 GPRESSURE: 43285000 -136.905 54.4147 234.344 47.3881 121.402 57.9316 -135.619 -17.8172 17.3197 PRESSAVG: 43285000 -10.8987 -1.34402 20.5839 -1.34402 -3.95423 22.931 20.5839 22.931 -31.6936 GPRESSAVG: 43285000 -9.78153 -2.77737 22.9522 -0.302182 -2.70534 19.8598 20.1616 23.3193 -29.8412 TIMING: 43285000 CPU: 44493.5, 0.00974008/step Wall: 44493.5, 0.00974008/step, 18.168 hours remaining, 3939.058594 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: 43285000 1851.1914 10389.8457 6906.3445 112.4800 -81199.3372 708.2117 0.0000 0.0000 24583.2733 -36647.9907 312.4074 -61231.2640 -36459.4675 310.4301 -35.4267 0.6055 350455.7945 -15.5155 -14.1093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43285000 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: 43285500 -355.917 -7.90414 48.8945 -7.90414 273.355 15.42 48.8945 15.42 -379.113 GPRESSURE: 43285500 -306.123 54.1175 53.5353 209.901 288.702 -47.1311 72.5815 -122.386 -397.476 PRESSAVG: 43285500 40.149 -10.262 53.5167 -10.262 -11.624 7.0088 53.5167 7.0088 12.3198 GPRESSAVG: 43285500 38.7212 -7.97478 55.2494 -11.2003 -13.5202 7.72165 53.8002 6.05231 14.208 TIMING: 43285500 CPU: 44498.4, 0.00975119/step Wall: 44498.4, 0.00975119/step, 18.1873 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43285500 1916.8269 10555.6220 6906.2280 88.7108 -81020.6528 342.3413 0.0000 0.0000 24475.5386 -36735.3852 311.0383 -61210.9237 -36545.2368 311.8042 -153.8918 -138.2992 350653.8920 13.6149 13.1364 LDB: ============= START OF LOAD BALANCING ============== 44502.5 LDB: ============== END OF LOAD BALANCING =============== 44502.5 LDB: =============== DONE WITH MIGRATION ================ 44502.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44502.9 LDB: Largest compute 2561 load 0.039315 is 11.9% of average load 0.329315 LDB: Average compute 0.012465 is 3.8% of average load 0.329315 LDB: TIME 44502.9 LOAD: AVG 0.329315 MAX 0.350734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44502.9 LOAD: AVG 0.329315 MAX 0.350734 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44502.9 LOAD: AVG 0.329315 MAX 0.348078 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44502.9 LDB: =============== DONE WITH MIGRATION ================ 44502.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43286000 -719.307 235.723 -5.14311 235.723 101.949 362.842 -5.14311 362.842 445.643 GPRESSURE: 43286000 -434.307 138.781 9.6826 103.652 15.3058 292.302 -187.146 351.187 283.109 PRESSAVG: 43286000 35.9036 55.252 -29.9761 55.252 -86.6564 -4.88823 -29.9761 -4.88823 10.8264 GPRESSAVG: 43286000 34.3251 54.9834 -29.8359 56.7531 -88.0361 -4.93649 -28.9553 -4.16882 9.21168 TIMING: 43286000 CPU: 44503.2, 0.00968902/step Wall: 44503.2, 0.00968902/step, 18.07 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43286000 1948.7036 10412.0386 6855.7241 82.2195 -81462.8055 738.2806 0.0000 0.0000 24379.7358 -37046.1033 309.8209 -61425.8392 -36862.3713 311.1381 -57.2383 -45.2976 349311.5129 -13.3088 -14.8331 PRESSURE: 43286500 51.258 -197.654 453.367 -197.654 172.147 106.768 453.367 106.768 -212.237 GPRESSURE: 43286500 103.386 -177.539 449.733 -314.869 231.374 0.943372 292.328 181.56 -295.031 PRESSAVG: 43286500 89.0073 -1.59026 44.0238 -1.59026 -60.4968 74.6825 44.0238 74.6825 2.30737 GPRESSAVG: 43286500 88.6579 -1.57491 45.7601 0.029651 -59.35 72.9832 43.2686 75.5894 3.25704 TIMING: 43286500 CPU: 44508.1, 0.00971834/step Wall: 44508.1, 0.00971834/step, 18.1233 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43286500 1890.8951 10438.8848 6778.3011 91.7321 -81688.0201 678.7383 0.0000 0.0000 24664.1277 -37145.3411 313.4349 -61809.4688 -36967.6001 310.8164 3.7224 13.2433 348445.0132 10.2726 10.8550 PRESSURE: 43287000 100.09 176.169 -211.795 176.169 237.002 76.3418 -211.795 76.3418 37.1814 GPRESSURE: 43287000 148.904 206.966 -172.496 175.473 203.723 -102.331 -328.361 105.615 90.4471 PRESSAVG: 43287000 -9.29793 33.2694 50.5893 33.2694 19.9122 53.1628 50.5893 53.1628 -7.44251 GPRESSAVG: 43287000 -9.80441 35.6949 51.4986 30.0106 19.409 54.8275 50.2191 52.7911 -9.32849 TIMING: 43287000 CPU: 44512.9, 0.00964883/step Wall: 44512.9, 0.00964883/step, 17.9924 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43287000 1888.5011 10481.1118 6867.2448 87.8633 -81591.3844 623.7571 0.0000 0.0000 24343.5248 -37299.3814 309.3607 -61642.9063 -37122.0525 309.6603 124.7579 147.6913 349231.9227 1.0573 0.0920 LDB: ============= START OF LOAD BALANCING ============== 44518 LDB: ============== END OF LOAD BALANCING =============== 44518 LDB: =============== DONE WITH MIGRATION ================ 44518 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44518.4 LDB: Largest compute 2514 load 0.040781 is 12.3% of average load 0.331785 LDB: Average compute 0.012498 is 3.8% of average load 0.331785 LDB: TIME 44518.4 LOAD: AVG 0.331785 MAX 0.358199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44518.4 LOAD: AVG 0.331785 MAX 0.358199 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44518.4 LOAD: AVG 0.331785 MAX 0.351524 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44518.4 LDB: =============== DONE WITH MIGRATION ================ 44518.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43287500 184.122 32.2594 -75.1387 32.2594 41.0543 -160.237 -75.1387 -160.237 306.927 GPRESSURE: 43287500 38.819 -23.0285 -288.815 329.25 98.9947 5.33565 -35.2144 -177.255 442.153 PRESSAVG: 43287500 12.7742 19.4989 36.9892 19.4989 44.4546 15.303 36.9892 15.303 20.7537 GPRESSAVG: 43287500 12.4988 21.022 36.6528 20.6441 43.9124 15.1087 36.268 16.2581 20.5399 TIMING: 43287500 CPU: 44517.7, 0.00966405/step Wall: 44517.7, 0.00966405/step, 18.0194 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43287500 1860.1338 10390.3927 6869.4445 93.8399 -81813.4543 740.4946 0.0000 0.0000 24523.4588 -37335.6901 311.6473 -61859.1489 -37157.7102 309.6785 177.3677 193.3223 349987.0690 25.9942 25.6504 PRESSURE: 43288000 455.725 251.957 -257.074 251.957 47.8665 141.925 -257.074 141.925 -286.692 GPRESSURE: 43288000 516.473 111.947 -185.325 141.455 -64.5497 64.1299 -158.003 -98.9749 -227.93 PRESSAVG: 43288000 38.3342 18.5921 55.7957 18.5921 -48.8094 -6.27955 55.7957 -6.27955 -23.5455 GPRESSAVG: 43288000 38.0195 18.3426 57.6415 19.1738 -49.5549 -8.76684 58.551 -4.33391 -22.6752 TIMING: 43288000 CPU: 44522.5, 0.0096293/step Wall: 44522.5, 0.0096293/step, 17.9533 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43288000 1879.5416 10398.2158 6956.4360 84.6576 -81252.5219 429.9010 0.0000 0.0000 24306.4445 -37197.3255 308.8895 -61503.7700 -37021.6168 309.7255 72.2998 74.6643 349243.4498 -11.3402 -11.4035 PRESSURE: 43288500 378.061 -275.198 -33.1961 -275.198 456.964 247.153 -33.1961 247.153 -89.4436 GPRESSURE: 43288500 337.021 -128.012 134.024 -165.981 402.706 144.373 3.85802 104.324 53.4844 PRESSAVG: 43288500 55.1015 112.541 67.6523 112.541 24.8684 18.9942 67.6523 18.9942 -3.99913 GPRESSAVG: 43288500 54.719 111.684 66.5933 112.6 26.3332 19.7484 66.7345 20.2348 -4.88516 TIMING: 43288500 CPU: 44527.4, 0.00960942/step Wall: 44527.4, 0.00960942/step, 17.9149 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43288500 1893.2940 10437.5768 6943.7792 95.0257 -81117.1165 478.8263 0.0000 0.0000 24381.7045 -36886.9100 309.8459 -61268.6145 -36709.4855 310.6525 248.5272 264.4037 350288.3626 25.3236 25.3890 LDB: ============= START OF LOAD BALANCING ============== 44533.4 LDB: ============== END OF LOAD BALANCING =============== 44533.4 LDB: =============== DONE WITH MIGRATION ================ 44533.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44533.8 LDB: Largest compute 77 load 0.041992 is 12.7% of average load 0.330189 LDB: Average compute 0.012492 is 3.8% of average load 0.330189 LDB: TIME 44533.8 LOAD: AVG 0.330189 MAX 0.357927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44533.8 LOAD: AVG 0.330189 MAX 0.357927 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44533.8 LOAD: AVG 0.330189 MAX 0.34983 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44533.8 LDB: =============== DONE WITH MIGRATION ================ 44533.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43289000 -438.759 -40.2358 50.5893 -40.2358 -178.329 367.496 50.5893 367.496 -21.0411 GPRESSURE: 43289000 -398.787 -83.1568 262.506 -32.5958 -137.496 229.791 108.72 282.949 -99.7339 PRESSAVG: 43289000 3.51099 88.7859 -42.1314 88.7859 10.1269 2.47802 -42.1314 2.47802 10.4792 GPRESSAVG: 43289000 3.39835 89.5552 -42.2643 89.1906 11.5599 1.56777 -41.3325 4.43068 10.0126 TIMING: 43289000 CPU: 44532.2, 0.00965441/step Wall: 44532.2, 0.00965441/step, 17.9974 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43289000 1868.1645 10355.8473 6883.9467 85.9871 -80955.5559 491.5705 0.0000 0.0000 24324.2671 -36945.7727 309.1160 -61270.0398 -36765.5238 309.8190 -212.7097 -212.0057 350539.4647 8.0390 8.3236 PRESSURE: 43289500 -416.068 226.881 -191.43 226.881 80.474 -118.014 -191.43 -118.014 572.723 GPRESSURE: 43289500 -394.312 209.594 -237.864 161.736 33.6571 -52.8034 -346.982 -53.8828 588.092 PRESSAVG: 43289500 -43.0766 -8.15314 -10.1699 -8.15314 16.9232 2.45366 -10.1699 2.45366 33.7905 GPRESSAVG: 43289500 -41.2179 -7.9703 -12.3597 -9.58641 15.3985 1.21818 -10.5302 3.11881 34.6075 TIMING: 43289500 CPU: 44537, 0.009558/step Wall: 44537, 0.00955801/step, 17.8164 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43289500 1888.2729 10380.0940 6894.1754 95.0957 -80890.1612 299.2494 0.0000 0.0000 24514.9653 -36818.3084 311.5394 -61333.2737 -36645.4853 311.5046 79.0432 75.8124 349382.5392 2.5457 2.9294 PRESSURE: 43290000 188.287 -79.5306 -79.7606 -79.5306 -244.623 95.5565 -79.7606 95.5565 187.44 GPRESSURE: 43290000 144.34 64.2018 -143.785 -222.582 -209.085 349.158 101.558 25.399 273.713 PRESSAVG: 43290000 -20.3482 -58.4651 23.0283 -58.4651 -46.466 50.8965 23.0283 50.8965 4.63835 GPRESSAVG: 43290000 -18.4333 -58.2797 23.3466 -56.9913 -48.9112 52.3535 23.8954 52.2539 4.52303 TIMING: 43290000 CPU: 44541.8, 0.00964102/step Wall: 44541.8, 0.00964102/step, 17.9698 hours remaining, 3939.058594 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: 43290000 1901.2521 10393.1204 6974.4018 86.8714 -81200.8958 552.2113 0.0000 0.0000 24177.7192 -37115.3195 307.2536 -61293.0387 -36948.9213 310.4019 43.7012 69.6561 349307.3716 -20.7253 -20.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43290000 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: 43290500 -354.968 -18.5487 -109.919 -18.5487 109.341 -52.0594 -109.919 -52.0594 -776.679 GPRESSURE: 43290500 -347.215 111.185 -52.9099 73.3618 192.602 59.466 -159.544 -102.515 -737.504 PRESSAVG: 43290500 11.0163 22.5425 -3.08225 22.5425 -7.92886 7.72369 -3.08225 7.72369 4.36459 GPRESSAVG: 43290500 9.46424 23.4712 -3.10713 23.4061 -7.99522 7.5462 -5.18156 8.07741 5.20857 TIMING: 43290500 CPU: 44546.6, 0.00963171/step Wall: 44546.6, 0.00963171/step, 17.9511 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43290500 1921.1205 10264.5666 6866.6993 86.6975 -81154.4122 464.8266 0.0000 0.0000 24583.0238 -36967.4779 312.4043 -61550.5016 -36786.9444 310.0708 -340.7688 -297.3724 350314.9379 2.4840 2.2259 LDB: ============= START OF LOAD BALANCING ============== 44548.8 LDB: ============== END OF LOAD BALANCING =============== 44548.8 LDB: =============== DONE WITH MIGRATION ================ 44548.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44549.2 LDB: Largest compute 100 load 0.043321 is 13.1% of average load 0.330190 LDB: Average compute 0.012474 is 3.8% of average load 0.330190 LDB: TIME 44549.2 LOAD: AVG 0.33019 MAX 0.353191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44549.2 LOAD: AVG 0.33019 MAX 0.353191 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44549.2 LOAD: AVG 0.33019 MAX 0.349193 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44549.2 LDB: =============== DONE WITH MIGRATION ================ 44549.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43291000 -134.282 -33.1999 287.32 -33.1999 -98.3156 -196.517 287.32 -196.517 -492.589 GPRESSURE: 43291000 -219.887 -79.5888 214.868 27.1442 81.4992 -159.39 235.282 -326.763 -494.01 PRESSAVG: 43291000 49.8959 29.955 -36.5591 29.955 5.84881 -4.50893 -36.5591 -4.50893 14.2015 GPRESSAVG: 43291000 50.5307 30.7164 -36.9699 29.7161 6.40021 -5.23743 -37.821 -5.66852 14.5277 TIMING: 43291000 CPU: 44551.4, 0.00958487/step Wall: 44551.4, 0.00958487/step, 17.8625 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43291000 1940.0223 10550.5148 6898.9355 88.8588 -81189.7885 536.4964 0.0000 0.0000 24309.6993 -36865.2615 308.9308 -61174.9607 -36687.4229 310.5551 -241.7287 -210.7990 350502.4668 23.3154 23.8195 PRESSURE: 43291500 -41.6438 -120.765 -38.2648 -120.765 -288.986 -68.5279 -38.2648 -68.5279 -329.595 GPRESSURE: 43291500 70.4037 110.567 -27.2392 -107.203 -298.256 -80.1322 -17.2799 -72.691 -380.238 PRESSAVG: 43291500 19.3242 -5.50755 -49.8652 -5.50755 -63.2403 -12.7863 -49.8652 -12.7863 -2.56023 GPRESSAVG: 43291500 19.7815 -4.06539 -49.3911 -5.31862 -62.4129 -11.8409 -48.0941 -11.5799 -3.54876 TIMING: 43291500 CPU: 44556.1, 0.00952613/step Wall: 44556.1, 0.00952613/step, 17.7517 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43291500 1922.8340 10528.3530 6951.3969 98.0136 -81350.3231 557.8124 0.0000 0.0000 24462.0701 -36829.8430 310.8672 -61291.9131 -36649.4144 311.0017 -220.0749 -202.6967 350745.0879 -15.4921 -15.3934 PRESSURE: 43292000 -304.809 -34.1978 -77.7521 -34.1978 -120.741 244.796 -77.7521 244.796 -0.625643 GPRESSURE: 43292000 -283.788 -4.58805 -44.6071 -148.433 11.8687 146.329 -68.0805 228.306 -90.4268 PRESSAVG: 43292000 44.3069 -11.7154 0.409024 -11.7154 -25.7132 -13.8849 0.409024 -13.8849 -2.167 GPRESSAVG: 43292000 41.8192 -13.8146 0.271625 -11.1192 -25.1168 -15.0501 -0.809215 -13.1654 -0.8679 TIMING: 43292000 CPU: 44560.9, 0.00959386/step Wall: 44560.9, 0.00959386/step, 17.8766 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43292000 1926.2616 10342.6261 6877.2776 83.1510 -81354.6295 735.3400 0.0000 0.0000 24411.7052 -36978.2680 310.2271 -61389.9732 -36801.2282 311.3681 -142.0584 -120.7821 349839.5381 5.4756 5.2781 LDB: ============= START OF LOAD BALANCING ============== 44564.1 LDB: ============== END OF LOAD BALANCING =============== 44564.1 LDB: =============== DONE WITH MIGRATION ================ 44564.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44564.5 LDB: Largest compute 77 load 0.042718 is 12.9% of average load 0.330510 LDB: Average compute 0.012490 is 3.8% of average load 0.330510 LDB: TIME 44564.5 LOAD: AVG 0.33051 MAX 0.360294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44564.5 LOAD: AVG 0.33051 MAX 0.360294 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44564.5 LOAD: AVG 0.33051 MAX 0.349982 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44564.5 LDB: =============== DONE WITH MIGRATION ================ 44564.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43292500 -275.911 105.828 361.354 105.828 -65.7239 204.922 361.354 204.922 361.979 GPRESSURE: 43292500 -114.69 79.1003 314.292 76.9898 -165.002 66.0091 483.074 300.985 313.059 PRESSAVG: 43292500 -29.1414 8.47197 20.2662 8.47197 16.9341 -23.611 20.2662 -23.611 -18.6344 GPRESSAVG: 43292500 -27.9518 8.33868 21.8333 9.50922 16.7084 -23.96 17.7066 -22.4319 -17.9318 TIMING: 43292500 CPU: 44565.8, 0.00964698/step Wall: 44565.8, 0.00964698/step, 17.9742 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43292500 1884.8797 10481.2706 6977.4108 84.4388 -81482.3965 566.7851 0.0000 0.0000 24386.8817 -37100.7300 309.9117 -61487.6117 -36916.2817 309.8885 6.7814 11.1223 350066.8347 -10.2806 -9.7251 PRESSURE: 43293000 -64.088 -148.418 158.842 -148.418 -197.26 -188.195 158.842 -188.195 -969.576 GPRESSURE: 43293000 -52.9746 -243.081 146.998 -217.199 -213.392 -218.978 53.7686 -62.7672 -883.135 PRESSAVG: 43293000 -30.7367 23.8547 32.3242 23.8547 68.8725 -56.8201 32.3242 -56.8201 4.17791 GPRESSAVG: 43293000 -30.9687 22.4999 32.6549 26.624 68.3338 -56.3968 31.3953 -55.6835 1.15619 TIMING: 43293000 CPU: 44570.6, 0.00962504/step Wall: 44570.6, 0.00962504/step, 17.932 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43293000 1946.9098 10524.9295 6917.3548 90.4048 -81344.7347 561.3511 0.0000 0.0000 24355.1265 -36948.6582 309.5081 -61303.7846 -36781.4008 310.9202 -410.3080 -383.1672 350313.1171 14.1046 12.8404 PRESSURE: 43293500 -223.655 373.029 52.033 373.029 0.693269 -54.7921 52.033 -54.7921 -32.5729 GPRESSURE: 43293500 -306.25 466.378 25.1309 393.268 157.353 6.16641 -41.9918 -107.29 -64.987 PRESSAVG: 43293500 -57.1374 -11.2976 38.8146 -11.2976 16.1962 -5.8899 38.8146 -5.8899 26.1853 GPRESSAVG: 43293500 -59.3024 -9.76225 37.97 -12.1831 17.1628 -5.18921 39.1521 -5.94517 24.7642 TIMING: 43293500 CPU: 44575.4, 0.00966391/step Wall: 44575.4, 0.00966391/step, 18.0031 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43293500 1878.7108 10319.8482 6953.4131 90.2307 -81499.2531 660.0497 0.0000 0.0000 24383.7538 -37213.2468 309.8719 -61597.0006 -37037.1905 309.3389 -85.1783 -71.2947 351885.6322 -4.9186 -5.7918 LDB: ============= START OF LOAD BALANCING ============== 44579.5 LDB: ============== END OF LOAD BALANCING =============== 44579.5 LDB: =============== DONE WITH MIGRATION ================ 44579.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44579.9 LDB: Largest compute 77 load 0.041773 is 12.7% of average load 0.329609 LDB: Average compute 0.012411 is 3.8% of average load 0.329609 LDB: TIME 44579.9 LOAD: AVG 0.329609 MAX 0.357135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44579.9 LOAD: AVG 0.329609 MAX 0.357135 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44579.9 LOAD: AVG 0.329609 MAX 0.348929 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44579.9 LDB: =============== DONE WITH MIGRATION ================ 44579.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43294000 416.786 -38.2088 360.352 -38.2088 340.954 6.92989 360.352 6.92989 -312.411 GPRESSURE: 43294000 385.98 -161.81 546.718 -61.4773 309.687 -91.43 297.821 -2.55917 -214.324 PRESSAVG: 43294000 -35.6831 24.1499 -10.4426 24.1499 14.2948 -11.794 -10.4426 -11.794 14.6179 GPRESSAVG: 43294000 -36.2182 25.4333 -9.96618 21.7222 14.9764 -10.2525 -11.9911 -11.7438 15.0999 TIMING: 43294000 CPU: 44580.2, 0.00961534/step Wall: 44580.2, 0.00961534/step, 17.9112 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43294000 1876.1544 10467.0795 6920.8901 89.2775 -81602.6662 566.9620 0.0000 0.0000 24317.4466 -37364.8561 309.0293 -61682.3027 -37193.7850 309.2185 148.4433 160.4479 350196.5344 -2.2568 -2.0473 PRESSURE: 43294500 -353.474 -172.599 -121.183 -172.599 -252.547 193.236 -121.183 193.236 659.927 GPRESSURE: 43294500 -290.911 -238.767 -197.498 -44.8806 -338.983 -15.4099 -224.27 255.14 681.855 PRESSAVG: 43294500 13.9351 38.2773 11.3502 38.2773 -4.14211 -1.24064 11.3502 -1.24064 26.2958 GPRESSAVG: 43294500 13.7832 39.4987 11.9817 41.0674 -4.49839 -3.2321 11.4421 0.209926 24.4086 TIMING: 43294500 CPU: 44585, 0.00964003/step Wall: 44585, 0.00964003/step, 17.9559 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43294500 1876.4981 10511.0170 6937.0199 84.2977 -81636.6345 666.1131 0.0000 0.0000 24231.1687 -37330.5200 307.9328 -61561.6887 -37164.7616 308.1227 17.9689 17.3207 351575.7513 12.0296 11.2312 PRESSURE: 43295000 524.912 -179.221 -288.483 -179.221 -242.846 -147.882 -288.483 -147.882 307.163 GPRESSURE: 43295000 469.571 49.4498 -382.861 -229.495 -177.286 -267.725 -318.491 -101.852 345.377 PRESSAVG: 43295000 -4.50634 87.881 -43.5017 87.881 14.0713 -14.664 -43.5017 -14.664 13.6296 GPRESSAVG: 43295000 -5.63176 89.1699 -44.6871 86.3113 13.8405 -14.501 -42.0097 -14.6058 14.0613 TIMING: 43295000 CPU: 44589.9, 0.00966245/step Wall: 44589.9, 0.00966245/step, 17.9963 hours remaining, 3939.058594 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: 43295000 1892.8207 10495.1647 6890.3494 87.1282 -81440.0681 571.6433 0.0000 0.0000 24509.4035 -36993.5583 311.4687 -61502.9618 -36811.2865 309.6578 196.4094 212.5541 349740.7922 7.7315 7.4233 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 ============== 44595 LDB: ============== END OF LOAD BALANCING =============== 44595 LDB: =============== DONE WITH MIGRATION ================ 44595 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44595.4 LDB: Largest compute 2570 load 0.044079 is 13.3% of average load 0.330601 LDB: Average compute 0.012493 is 3.8% of average load 0.330601 LDB: TIME 44595.4 LOAD: AVG 0.330601 MAX 0.360264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44595.4 LOAD: AVG 0.330601 MAX 0.360264 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44595.4 LOAD: AVG 0.330601 MAX 0.350086 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44595.4 LDB: =============== DONE WITH MIGRATION ================ 44595.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43295500 113.366 54.222 73.5031 54.222 -549.475 -222.6 73.5031 -222.6 -391.401 GPRESSURE: 43295500 130.972 58.1936 158.86 15.468 -456.967 -365.018 39.2003 -158.56 -468.008 PRESSAVG: 43295500 -16.117 -18.7727 -1.97894 -18.7727 -19.4289 -1.27541 -1.97894 -1.27541 -6.73483 GPRESSAVG: 43295500 -17.0053 -19.338 -0.534744 -19.4147 -21.5975 -1.25431 -0.784017 -0.923116 -5.50041 TIMING: 43295500 CPU: 44594.8, 0.00975752/step Wall: 44594.8, 0.00975752/step, 18.172 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43295500 1950.0571 10356.3102 6890.0206 104.1257 -81410.5463 486.0911 0.0000 0.0000 24455.6973 -37168.2443 310.7862 -61623.9416 -36986.2623 310.5673 -275.8366 -264.6677 350407.8155 -14.0936 -14.7011 PRESSURE: 43296000 174.348 307.347 206.279 307.347 -240.278 250.824 206.279 250.824 -373.041 GPRESSURE: 43296000 229.273 289.383 42.0725 409.105 -188.044 137.836 230.699 128.555 -362.965 PRESSAVG: 43296000 5.28038 -2.16397 18.6927 -2.16397 12.1779 49.6435 18.6927 49.6435 11.2492 GPRESSAVG: 43296000 5.46377 -4.00093 17.1161 -0.359976 12.3224 51.6944 18.6421 47.9787 10.2423 TIMING: 43296000 CPU: 44599.6, 0.00965281/step Wall: 44599.6, 0.00965281/step, 17.9757 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43296000 1944.7019 10503.4815 6901.4005 97.0014 -81402.5367 642.7775 0.0000 0.0000 24162.5056 -37150.6684 307.0603 -61313.1740 -36974.3822 309.3976 -146.3235 -107.2456 351849.7013 9.5691 9.3428 PRESSURE: 43296500 94.3466 21.0418 -85.7695 21.0418 104.46 330.231 -85.7695 330.231 -402.829 GPRESSURE: 43296500 115.645 -49.3736 -193.12 32.6082 75.2725 413.07 238.017 323.025 -319.203 PRESSAVG: 43296500 4.78246 11.2067 -53.0327 11.2067 3.65231 25.5826 -53.0327 25.5826 7.31716 GPRESSAVG: 43296500 5.4989 9.55074 -52.4587 10.2668 3.41657 24.3897 -53.8962 26.1373 7.48196 TIMING: 43296500 CPU: 44604.4, 0.00959225/step Wall: 44604.4, 0.00959225/step, 17.8616 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43296500 1914.2087 10380.5964 6935.4596 102.7517 -81416.9472 760.8026 0.0000 0.0000 24507.6025 -36815.5256 311.4458 -61323.1282 -36638.0156 310.2571 -68.0072 -42.7617 350841.1958 5.2506 5.4658 LDB: ============= START OF LOAD BALANCING ============== 44610.4 LDB: ============== END OF LOAD BALANCING =============== 44610.4 LDB: =============== DONE WITH MIGRATION ================ 44610.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44610.8 LDB: Largest compute 109 load 0.040858 is 12.5% of average load 0.327290 LDB: Average compute 0.012384 is 3.8% of average load 0.327290 LDB: TIME 44610.8 LOAD: AVG 0.32729 MAX 0.350789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44610.8 LOAD: AVG 0.32729 MAX 0.350789 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44610.8 LOAD: AVG 0.32729 MAX 0.346611 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44610.8 LDB: =============== DONE WITH MIGRATION ================ 44610.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43297000 44.6641 -31.326 -182.727 -31.326 -127.785 219.362 -182.727 219.362 -240.952 GPRESSURE: 43297000 57.1955 -172.231 -178.173 188.064 -92.9153 323.654 -171.645 269.278 -220.053 PRESSAVG: 43297000 -33.4524 -36.2566 16.7711 -36.2566 48.1546 33.9556 16.7711 33.9556 2.17218 GPRESSAVG: 43297000 -33.7801 -35.6718 15.5964 -35.14 49.6431 35.7812 16.5172 30.973 2.95173 TIMING: 43297000 CPU: 44609.2, 0.00961171/step Wall: 44609.2, 0.00961171/step, 17.8965 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43297000 1909.6144 10473.5837 6917.2612 97.9710 -81532.9539 855.6761 0.0000 0.0000 24637.6442 -36641.2033 313.0984 -61278.8474 -36471.9314 311.1172 -108.0241 -85.2576 352215.2563 5.6248 6.2716 PRESSURE: 43297500 -345.19 252.425 51.7952 252.425 108.238 13.6241 51.7952 13.6241 287.447 GPRESSURE: 43297500 -339.78 189.516 102.217 361.52 117.248 4.07418 -5.81209 137.522 325.91 PRESSAVG: 43297500 10.8654 -21.4971 -62.8572 -21.4971 -12.296 28.5005 -62.8572 28.5005 35.9797 GPRESSAVG: 43297500 11.1492 -21.8525 -60.0955 -24.1467 -12.1206 28.0571 -61.9002 26.4701 34.1625 TIMING: 43297500 CPU: 44614, 0.00957117/step Wall: 44614, 0.00957117/step, 17.8197 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43297500 1924.3785 10553.8681 6930.2616 90.3531 -81490.8568 828.2553 0.0000 0.0000 24352.0323 -36811.7080 309.4688 -61163.7402 -36635.4183 311.4661 16.8319 34.4592 350465.2084 11.5164 11.0637 PRESSURE: 43298000 -295.043 282.714 -60.6635 282.714 -121.541 -191.003 -60.6635 -191.003 -224.05 GPRESSURE: 43298000 -220.881 66.2262 83.5733 257.746 -114.323 -185.2 -66.9737 -156.119 -283.673 PRESSAVG: 43298000 -29.3742 47.0791 21.2119 47.0791 -5.99703 35.1695 21.2119 35.1695 22.9817 GPRESSAVG: 43298000 -28.5428 46.0545 22.6774 47.436 -6.49478 37.1729 21.3709 36.8309 24.5661 TIMING: 43298000 CPU: 44618.8, 0.00965806/step Wall: 44618.8, 0.00965806/step, 17.9801 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43298000 1896.8379 10522.8562 6871.0956 95.1859 -81096.3678 447.1818 0.0000 0.0000 24295.6552 -36967.5552 308.7523 -61263.2104 -36794.3182 310.3497 -213.5446 -206.2925 350220.7923 -4.1298 -3.4905 PRESSURE: 43298500 448.758 -55.4927 391.831 -55.4927 -152.31 493.326 391.831 493.326 427.417 GPRESSURE: 43298500 309.841 73.5335 446.607 -122.774 37.6286 549.395 129.127 237.689 397.091 PRESSAVG: 43298500 -1.07799 43.8512 31.0994 43.8512 1.13536 57.6765 31.0994 57.6765 -4.78736 GPRESSAVG: 43298500 -1.77268 45.1022 30.8231 43.0591 2.10609 57.4801 31.8361 59.2371 -5.34869 TIMING: 43298500 CPU: 44623.6, 0.00968407/step Wall: 44623.6, 0.00968407/step, 18.0272 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43298500 1940.1842 10421.2777 6935.5552 96.1320 -81270.4061 598.4143 0.0000 0.0000 24501.2891 -36777.5536 311.3656 -61278.8427 -36593.5713 309.6791 241.2885 248.1868 351414.6551 -1.5767 -1.6718 LDB: ============= START OF LOAD BALANCING ============== 44625.8 LDB: ============== END OF LOAD BALANCING =============== 44625.8 LDB: =============== DONE WITH MIGRATION ================ 44625.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44626.2 LDB: Largest compute 2695 load 0.040177 is 12.1% of average load 0.330896 LDB: Average compute 0.012425 is 3.8% of average load 0.330896 LDB: TIME 44626.2 LOAD: AVG 0.330896 MAX 0.357821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44626.2 LOAD: AVG 0.330896 MAX 0.357821 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44626.2 LOAD: AVG 0.330896 MAX 0.35044 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44626.2 LDB: =============== DONE WITH MIGRATION ================ 44626.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43299000 -64.2373 -155.117 -81.1776 -155.117 -11.5699 -200.014 -81.1776 -200.014 162.757 GPRESSURE: 43299000 29.8593 -138.908 -151.064 -124.715 -24.1269 -223.709 -136.666 -163.355 203.009 PRESSAVG: 43299000 7.66288 46.624 -28.4687 46.624 9.13193 27.9217 -28.4687 27.9217 6.02871 GPRESSAVG: 43299000 8.26307 45.8125 -30.455 44.7877 8.08928 29.5435 -27.3078 26.1506 6.67065 TIMING: 43299000 CPU: 44628.5, 0.00970512/step Wall: 44628.5, 0.00970512/step, 18.065 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43299000 1901.0967 10544.0008 6917.8830 74.8000 -81805.8645 993.5939 0.0000 0.0000 24373.1096 -37001.3804 309.7366 -61374.4900 -36828.4922 310.2408 28.9832 69.5804 350165.3677 7.6078 7.6743 PRESSURE: 43299500 676.337 -36.7279 -141.571 -36.7279 303.049 116.129 -141.571 116.129 282.503 GPRESSURE: 43299500 792.982 -7.3637 -147.933 -31.7593 360.265 110.138 -169.006 105.134 193.246 PRESSAVG: 43299500 31.7307 16.0872 5.20118 16.0872 -39.9116 83.8832 5.20118 83.8832 12.671 GPRESSAVG: 43299500 30.6455 16.0448 7.12686 15.3199 -38.2488 85.2586 4.59401 84.3703 11.4459 TIMING: 43299500 CPU: 44633.3, 0.00968196/step Wall: 44633.3, 0.00968196/step, 18.0205 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43299500 1897.5607 10490.3523 6962.1549 88.3869 -81448.5832 790.1297 0.0000 0.0000 24353.9562 -36866.0424 309.4932 -61219.9986 -36696.8753 310.0016 420.6300 448.8310 348975.3143 1.4967 1.2809 PRESSURE: 43300000 51.3368 -190.692 214.652 -190.692 -17.9827 -258.073 214.652 -258.073 10.8002 GPRESSURE: 43300000 73.0079 -218.721 59.2545 -208.013 -85.1573 -87.5014 154.556 -90.1414 80.5041 PRESSAVG: 43300000 4.54878 -40.3404 -81.3653 -40.3404 -7.00638 5.32253 -81.3653 5.32253 21.4468 GPRESSAVG: 43300000 5.32518 -42.355 -80.8856 -39.567 -6.89662 2.84162 -81.6194 5.82892 22.0109 TIMING: 43300000 CPU: 44638.2, 0.00968315/step Wall: 44638.2, 0.00968315/step, 18.0214 hours remaining, 3939.058594 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: 43300000 1956.0411 10437.7421 6985.1996 88.7403 -81389.4899 694.4332 0.0000 0.0000 24257.4184 -36969.9152 308.2664 -61227.3336 -36790.6671 310.3705 14.7181 22.7849 350355.9248 6.3297 6.8132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43300000 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 LDB: ============= START OF LOAD BALANCING ============== 44641.3 LDB: ============== END OF LOAD BALANCING =============== 44641.3 LDB: =============== DONE WITH MIGRATION ================ 44641.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44641.7 LDB: Largest compute 109 load 0.042084 is 12.8% of average load 0.329155 LDB: Average compute 0.012435 is 3.8% of average load 0.329155 LDB: TIME 44641.7 LOAD: AVG 0.329155 MAX 0.354903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44641.7 LOAD: AVG 0.329155 MAX 0.354903 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44641.7 LOAD: AVG 0.329155 MAX 0.348701 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44641.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44641.7 PRESSURE: 43300500 -65.7642 -17.9624 23.2958 -17.9624 130.075 -68.2552 23.2958 -68.2552 17.3606 GPRESSURE: 43300500 -61.8651 -27.3719 -158.501 -61.2361 185.443 17.9838 13.3042 -81.0684 61.6359 PRESSAVG: 43300500 -5.73708 -10.6012 -4.90206 -10.6012 -26.9239 -22.3698 -4.90206 -22.3698 6.40692 GPRESSAVG: 43300500 -6.30048 -11.6887 -4.77885 -10.9913 -24.875 -22.4602 -3.49233 -20.3258 7.24372 TIMING: 43300500 CPU: 44643, 0.00965591/step Wall: 44643, 0.00965591/step, 17.9694 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43300500 1896.9529 10412.8347 6891.8474 93.5091 -81335.4930 558.4657 0.0000 0.0000 24323.2100 -37158.6732 309.1025 -61481.8833 -36972.7484 310.2583 27.2240 61.7379 350460.7900 -8.7514 -7.9773 PRESSURE: 43301000 455.426 188.3 -409.01 188.3 320.709 116.706 -409.01 116.706 277.726 GPRESSURE: 43301000 466.608 164.419 -237.45 40.9389 228.944 148.068 -449.643 204.108 416.907 PRESSAVG: 43301000 -56.0774 15.6713 5.2575 15.6713 -2.82978 28.993 5.2575 28.993 -8.12895 GPRESSAVG: 43301000 -57.0743 13.9965 4.86336 16.2575 -2.24089 29.0928 5.22037 27.6796 -7.22923 TIMING: 43301000 CPU: 44647.8, 0.00964113/step Wall: 44647.8, 0.00964113/step, 17.9405 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43301000 1915.8218 10471.1085 6938.6614 104.7820 -81915.6949 1070.3081 0.0000 0.0000 24434.6516 -36980.3616 310.5187 -61415.0132 -36792.4279 310.1444 351.2871 370.8193 349516.2233 -22.3454 -22.1815 PRESSURE: 43301500 -126.744 60.48 -343.872 60.48 -4.59564 172.527 -343.872 172.527 -100.502 GPRESSURE: 43301500 -115.581 31.9564 -325.133 155.137 11.4471 161.878 -407.565 132.464 -48.2674 PRESSAVG: 43301500 7.14064 17.3256 -22.7189 17.3256 1.78014 8.97699 -22.7189 8.97699 51.3621 GPRESSAVG: 43301500 6.66405 16.6891 -24.9764 15.5075 0.341934 9.51712 -24.1999 9.32393 51.9091 TIMING: 43301500 CPU: 44652.7, 0.00967558/step Wall: 44652.7, 0.00967558/step, 18.0033 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43301500 1906.3726 10487.2990 6972.0637 81.3750 -81436.7827 606.6700 0.0000 0.0000 24390.6894 -36992.3130 309.9601 -61383.0024 -36821.9766 309.9692 -77.2807 -50.8005 350748.8704 20.0943 19.6384 LDB: ============= START OF LOAD BALANCING ============== 44656.8 LDB: ============== END OF LOAD BALANCING =============== 44656.8 LDB: =============== DONE WITH MIGRATION ================ 44656.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44657.2 LDB: Largest compute 107 load 0.042158 is 12.8% of average load 0.329984 LDB: Average compute 0.012463 is 3.8% of average load 0.329984 LDB: TIME 44657.2 LOAD: AVG 0.329984 MAX 0.357505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44657.2 LOAD: AVG 0.329984 MAX 0.357505 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44657.2 LOAD: AVG 0.329984 MAX 0.349586 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44657.2 LDB: =============== DONE WITH MIGRATION ================ 44657.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43302000 -311.185 -108.168 396.75 -108.168 -8.73755 -65.5085 396.75 -65.5085 -301.072 GPRESSURE: 43302000 -239.606 -70.8889 528.105 -3.78929 10.9173 -67.5713 326.603 -106.116 -383.073 PRESSAVG: 43302000 31.5425 17.1732 -37.2284 17.1732 -23.3525 51.002 -37.2284 51.002 -15.818 GPRESSAVG: 43302000 32.1343 18.8988 -37.6183 16.736 -23.251 50.0392 -37.1346 51.429 -16.0754 TIMING: 43302000 CPU: 44657.5, 0.00974154/step Wall: 44657.5, 0.00974154/step, 18.1247 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43302000 1896.2164 10389.3913 6939.7656 89.7776 -81628.0116 626.0111 0.0000 0.0000 24490.8014 -37196.0481 311.2323 -61686.8495 -37019.4655 309.9701 -206.9983 -203.9204 349712.0948 -2.5427 -2.3974 PRESSURE: 43302500 -59.3866 -401.569 78.7592 -401.569 -477.087 -28.0282 78.7592 -28.0282 -562.139 GPRESSURE: 43302500 -16.3946 -328.721 -22.6431 -40.3811 -370.072 107.884 -2.59105 51.4381 -700.564 PRESSAVG: 43302500 -3.28168 9.08868 35.583 9.08868 17.3301 -82.6244 35.583 -82.6244 11.6301 GPRESSAVG: 43302500 -1.96224 8.22821 36.5951 10.9534 17.9985 -82.5492 35.4106 -81.9703 10.9218 TIMING: 43302500 CPU: 44662.4, 0.00969407/step Wall: 44662.4, 0.00969407/step, 18.035 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43302500 1896.1770 10515.3230 6952.2876 78.5764 -81470.6677 406.2787 0.0000 0.0000 24450.8706 -37171.1544 310.7248 -61622.0251 -37000.4556 309.1009 -366.2040 -362.3436 350396.6811 8.5595 8.9860 PRESSURE: 43303000 -263.177 -410.755 -73.5709 -410.755 -278.59 117.158 -73.5709 117.158 -426.985 GPRESSURE: 43303000 -214.331 -173.077 134.728 -407.269 -301.778 54.2678 187.03 9.37446 -359.548 PRESSAVG: 43303000 4.85655 16.8647 26.6461 16.8647 -25.1415 -14.7081 26.6461 -14.7081 -15.132 GPRESSAVG: 43303000 5.72198 17.0457 27.7288 16.5852 -24.5323 -16.5458 25.8641 -15.9929 -15.282 TIMING: 43303000 CPU: 44667.2, 0.00966816/step Wall: 44667.2, 0.00966816/step, 17.9855 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43303000 1987.0010 10490.4136 6937.5295 81.3536 -81329.8846 557.3653 0.0000 0.0000 24394.8498 -36881.3717 310.0129 -61276.2214 -36702.5582 310.4546 -322.9173 -291.8859 351005.0192 -11.8056 -11.3641 LDB: ============= START OF LOAD BALANCING ============== 44672.3 LDB: ============== END OF LOAD BALANCING =============== 44672.3 LDB: =============== DONE WITH MIGRATION ================ 44672.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44672.7 LDB: Largest compute 107 load 0.040308 is 12.2% of average load 0.330146 LDB: Average compute 0.012441 is 3.8% of average load 0.330146 LDB: TIME 44672.7 LOAD: AVG 0.330146 MAX 0.359473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44672.7 LOAD: AVG 0.330146 MAX 0.359473 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44672.7 LOAD: AVG 0.330146 MAX 0.348007 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44672.7 LDB: =============== DONE WITH MIGRATION ================ 44672.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43303500 20.6321 -35.5533 224.851 -35.5533 -2.08684 313.879 224.851 313.879 573.272 GPRESSURE: 43303500 41.8255 14.3717 184.938 -151.821 122.351 237.524 399.899 239.919 512.445 PRESSAVG: 43303500 -12.4727 15.8542 8.80458 15.8542 20.4159 -50.8563 8.80458 -50.8563 -1.64054 GPRESSAVG: 43303500 -11.3645 14.0808 9.16577 15.6517 19.8816 -50.1417 9.88268 -52.3932 -1.43234 TIMING: 43303500 CPU: 44672, 0.00960722/step Wall: 44672, 0.00960722/step, 17.8708 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43303500 1847.8457 10339.1913 6957.2260 93.2469 -81224.5047 446.6650 0.0000 0.0000 24201.6598 -37338.6700 307.5578 -61540.3298 -37162.0226 310.1655 197.2725 225.5405 350751.1933 2.1009 2.3616 PRESSURE: 43304000 -433.179 178.185 -117.156 178.185 541.534 286.018 -117.156 286.018 59.805 GPRESSURE: 43304000 -487.542 237.675 -76.7126 49.3378 551.132 91.6097 -138.499 303.421 154.8 PRESSAVG: 43304000 -43.6824 -18.5385 -15.4628 -18.5385 79.2572 -14.9597 -15.4628 -14.9597 -6.94557 GPRESSAVG: 43304000 -43.0439 -18.1142 -14.5797 -16.3914 78.5078 -15.5744 -14.2576 -13.2231 -6.28015 TIMING: 43304000 CPU: 44676.8, 0.00960635/step Wall: 44676.8, 0.00960635/step, 17.8678 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43304000 1916.4023 10352.6055 6958.8665 90.4652 -81604.1023 831.4921 0.0000 0.0000 24073.3746 -37380.8960 305.9276 -61454.2706 -37203.1221 308.3379 56.0532 72.7967 352416.4711 9.5431 9.7279 PRESSURE: 43304500 -124.171 -62.3893 -281.375 -62.3893 -196.54 195.166 -281.375 195.166 -194.275 GPRESSURE: 43304500 -173.058 64.608 -110.347 -94.8382 -79.9815 154.068 -239.531 140.127 -169.458 PRESSAVG: 43304500 -36.8704 4.69564 -25.0165 4.69564 38.7954 -51.247 -25.0165 -51.247 -25.2197 GPRESSAVG: 43304500 -35.8097 6.00153 -24.4002 4.20727 37.8344 -49.3905 -25.4795 -52.7524 -25.9166 TIMING: 43304500 CPU: 44681.6, 0.00958991/step Wall: 44681.6, 0.00958991/step, 17.8359 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43304500 1907.2215 10405.6426 6938.5258 94.7132 -81263.3079 665.1931 0.0000 0.0000 24319.6308 -36932.3809 309.0570 -61252.0117 -36764.4716 309.1894 -171.6618 -140.8324 351342.4676 -7.7649 -7.9640 LDB: ============= START OF LOAD BALANCING ============== 44687.6 LDB: ============== END OF LOAD BALANCING =============== 44687.6 LDB: =============== DONE WITH MIGRATION ================ 44687.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44688 LDB: Largest compute 111 load 0.043643 is 13.3% of average load 0.328238 LDB: Average compute 0.012426 is 3.8% of average load 0.328238 LDB: TIME 44688 LOAD: AVG 0.328238 MAX 0.358019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44688 LOAD: AVG 0.328238 MAX 0.358019 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44688 LOAD: AVG 0.328238 MAX 0.347447 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44688 LDB: =============== DONE WITH MIGRATION ================ 44688 Info: useSync: 1 useProxySync: 0 PRESSURE: 43305000 -39.7946 97.1785 438.068 97.1785 336.576 383.035 438.068 383.035 -306.316 GPRESSURE: 43305000 -46.8256 96.4077 331.733 -61.4909 475.518 264.951 377.227 341.537 -326.318 PRESSAVG: 43305000 4.1867 3.90981 71.7 3.90981 -14.8316 -11.6686 71.7 -11.6686 -4.67661 GPRESSAVG: 43305000 4.29576 2.24485 71.478 1.87217 -14.964 -12.3499 73.8015 -11.5165 -4.36168 TIMING: 43305000 CPU: 44686.4, 0.00962699/step Wall: 44686.4, 0.00962699/step, 17.9035 hours remaining, 3939.058594 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: 43305000 1816.0780 10352.9813 6937.8586 76.9997 -81403.7200 653.6017 0.0000 0.0000 24346.7215 -37219.4792 309.4013 -61566.2006 -37042.0024 309.3914 -3.1782 34.1250 351638.3694 -5.1072 -5.0100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43305000 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: 43305500 99.023 237.662 499.651 237.662 97.9942 -180.27 499.651 -180.27 42.8984 GPRESSURE: 43305500 214.606 257.202 520.331 4.92996 -66.3182 -168.804 558.876 -133.521 160.003 PRESSAVG: 43305500 -28.3735 14.3436 -3.40188 14.3436 56.2606 -27.1192 -3.40188 -27.1192 36.2616 GPRESSAVG: 43305500 -28.1796 13.9203 -2.64971 12.2732 56.5478 -28.0784 -3.69451 -28.0037 37.964 TIMING: 43305500 CPU: 44691.2, 0.00963532/step Wall: 44691.2, 0.00963532/step, 17.9177 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43305500 1844.6173 10403.7357 6901.3664 97.4870 -81408.9174 604.9338 0.0000 0.0000 24193.3448 -37363.4324 307.4522 -61556.7772 -37183.5052 308.5704 79.9719 102.7636 350104.1608 21.3829 22.1107 PRESSURE: 43306000 383.998 -183.27 -125.178 -183.27 240.676 -134.866 -125.178 -134.866 247.88 GPRESSURE: 43306000 488.086 -214.778 -142.137 -222.126 352.033 -276.308 52.7465 -173.167 214.793 PRESSAVG: 43306000 -66.5788 22.016 -21.1428 22.016 70.2891 -9.22698 -21.1428 -9.22698 -29.0791 GPRESSAVG: 43306000 -66.2028 21.8678 -22.6664 23.8415 71.8724 -9.07282 -22.3488 -8.21156 -30.0954 TIMING: 43306000 CPU: 44696.1, 0.00965017/step Wall: 44696.1, 0.00965017/step, 17.944 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43306000 1868.9944 10219.7533 6917.9927 79.4209 -81298.5289 461.5897 0.0000 0.0000 24206.4992 -37544.2786 307.6193 -61750.7778 -37375.3607 307.8082 290.8510 351.6377 349217.2640 -8.4563 -8.1419 PRESSURE: 43306500 334.382 125.931 71.3923 125.931 400.285 290.424 71.3923 290.424 56.3924 GPRESSURE: 43306500 462.941 84.4068 83.9484 296.945 458.572 220.731 156.26 110.386 -54.4717 PRESSAVG: 43306500 -32.2503 -42.4523 -43.815 -42.4523 77.6252 -20.082 -43.815 -20.082 18.5351 GPRESSAVG: 43306500 -31.7914 -41.7624 -42.0112 -42.4922 76.4466 -21.1352 -43.8793 -20.5714 19.3031 TIMING: 43306500 CPU: 44700.9, 0.00965296/step Wall: 44700.9, 0.00965296/step, 17.9478 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43306500 1935.2603 10328.9241 6978.8295 88.3055 -81547.8409 672.7405 0.0000 0.0000 24433.6945 -37110.0865 310.5066 -61543.7810 -36935.2484 308.3247 263.6866 289.0136 349186.6482 21.3033 21.3195 LDB: ============= START OF LOAD BALANCING ============== 44703.1 LDB: ============== END OF LOAD BALANCING =============== 44703.1 LDB: =============== DONE WITH MIGRATION ================ 44703.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44703.5 LDB: Largest compute 2557 load 0.042861 is 13.0% of average load 0.330550 LDB: Average compute 0.012503 is 3.8% of average load 0.330550 LDB: TIME 44703.5 LOAD: AVG 0.33055 MAX 0.351737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44703.5 LOAD: AVG 0.33055 MAX 0.351737 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44703.5 LOAD: AVG 0.33055 MAX 0.349907 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44703.5 LDB: =============== DONE WITH MIGRATION ================ 44703.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43307000 355.984 -69.4403 121.326 -69.4403 -467.523 -160.575 121.326 -160.575 -415.492 GPRESSURE: 43307000 234.43 -167.725 8.53619 -38.3307 -389.684 -59.3373 84.5882 -318.655 -271.253 PRESSAVG: 43307000 43.1476 -20.0072 -8.28745 -20.0072 35.6423 -69.9657 -8.28745 -69.9657 13.9974 GPRESSAVG: 43307000 43.3995 -20.0934 -9.50496 -20.4931 35.0126 -70.5564 -9.73635 -70.4393 13.6282 TIMING: 43307000 CPU: 44705.7, 0.00965752/step Wall: 44705.7, 0.00965752/step, 17.9549 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43307000 1948.0096 10487.2033 6978.5929 94.5697 -81389.0097 405.3111 0.0000 0.0000 24579.3922 -36895.9310 312.3581 -61475.3231 -36716.5687 310.4442 -175.6772 -142.1690 348519.2689 30.9291 30.6801 PRESSURE: 43307500 -218.722 168.227 -211.028 168.227 752.662 -69.7469 -211.028 -69.7469 202.274 GPRESSURE: 43307500 -233.606 224.107 -289.711 259.117 758.685 -80.2776 -167.057 -179.604 276.03 PRESSAVG: 43307500 -30.7729 27.326 44.3035 27.326 26.9536 -27.3403 44.3035 -27.3403 -26.5236 GPRESSAVG: 43307500 -30.3544 28.5567 47.0806 27.6137 27.0529 -27.084 44.7755 -28.7703 -24.7275 TIMING: 43307500 CPU: 44710.6, 0.00967616/step Wall: 44710.6, 0.00967616/step, 17.9883 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43307500 1870.2898 10503.1527 6950.2789 82.9459 -81639.7988 623.3351 0.0000 0.0000 24486.2241 -37123.5723 311.1741 -61609.7964 -36938.3632 310.9144 245.4047 267.0364 348481.1808 -10.1143 -9.3430 PRESSURE: 43308000 -192.021 -99.1324 304.837 -99.1324 270.968 253.619 304.837 253.619 -193.995 GPRESSURE: 43308000 -46.769 -4.96579 367.053 -261.252 215.765 199.231 152.545 197.583 -263.812 PRESSAVG: 43308000 -41.9479 29.0901 8.04535 29.0901 55.462 -9.68826 8.04535 -9.68826 1.58274 GPRESSAVG: 43308000 -40.8512 28.8731 9.18052 31.0347 54.1498 -9.83851 7.15557 -8.04265 0.919759 TIMING: 43308000 CPU: 44715.4, 0.00965643/step Wall: 44715.4, 0.00965643/step, 17.9502 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43308000 1925.0727 10450.0825 6907.5390 83.9189 -81458.2927 629.5056 0.0000 0.0000 24295.2790 -37166.8951 308.7476 -61462.1741 -36987.3787 309.5026 -38.3490 -31.6053 350451.6407 5.0323 4.7394 LDB: ============= START OF LOAD BALANCING ============== 44718.5 LDB: ============== END OF LOAD BALANCING =============== 44718.5 LDB: =============== DONE WITH MIGRATION ================ 44718.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44718.9 LDB: Largest compute 2558 load 0.044870 is 13.6% of average load 0.329057 LDB: Average compute 0.012432 is 3.8% of average load 0.329057 LDB: TIME 44718.9 LOAD: AVG 0.329057 MAX 0.360703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44718.9 LOAD: AVG 0.329057 MAX 0.360703 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44718.9 LOAD: AVG 0.329057 MAX 0.34859 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44718.9 LDB: =============== DONE WITH MIGRATION ================ 44718.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43308500 222.464 -159.497 -136.846 -159.497 191.235 48.8041 -136.846 48.8041 -173.759 GPRESSURE: 43308500 167.908 -276.239 -120.057 -47.5626 150.144 48.6501 -262.205 168.42 -70.5588 PRESSAVG: 43308500 65.1454 27.0481 -10.3031 27.0481 18.8871 54.9929 -10.3031 54.9929 4.4981 GPRESSAVG: 43308500 65.1404 26.6464 -10.0855 28.9043 18.9521 55.3201 -10.7561 54.689 4.13444 TIMING: 43308500 CPU: 44720.2, 0.00965473/step Wall: 44720.2, 0.00965473/step, 17.9457 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43308500 1897.4249 10351.8024 6941.3758 93.5010 -81514.3422 757.5765 0.0000 0.0000 24534.8771 -36937.7845 311.7924 -61472.6616 -36753.0157 310.0199 79.9801 82.4978 349932.0815 29.5102 29.4090 PRESSURE: 43309000 -140.65 191.511 -90.1941 191.511 360.382 -148.527 -90.1941 -148.527 27.4241 GPRESSURE: 43309000 -30.4012 309.843 -176.423 126.024 386.925 -262.952 -62.4183 150.88 -42.719 PRESSAVG: 43309000 -67.6749 -41.2074 -30.9036 -41.2074 44.6719 4.04457 -30.9036 4.04457 -16.8055 GPRESSAVG: 43309000 -66.6635 -40.1658 -31.0326 -37.8804 43.9486 3.92717 -30.4688 2.78111 -16.5198 TIMING: 43309000 CPU: 44725, 0.00956734/step Wall: 44725, 0.00956734/step, 17.782 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43309000 1935.5573 10460.3404 6942.9337 96.5156 -81196.0645 661.7374 0.0000 0.0000 24621.6793 -36477.3007 312.8955 -61098.9800 -36291.3396 311.9149 82.3854 104.6016 349883.4994 -13.2695 -13.0782 PRESSURE: 43309500 674.239 -94.5421 -239.625 -94.5421 -294.549 158.838 -239.625 158.838 -265.187 GPRESSURE: 43309500 607.952 -120.392 -140.614 -161.512 -149.498 92.2912 -168.012 137.196 -274.424 PRESSAVG: 43309500 -86.2157 4.25757 33.2125 4.25757 64.184 14.9605 33.2125 14.9605 -29.432 GPRESSAVG: 43309500 -87.2648 3.60027 33.4596 5.90144 64.5435 12.5564 31.9133 14.072 -30.0564 TIMING: 43309500 CPU: 44729.8, 0.00958373/step Wall: 44729.8, 0.00958373/step, 17.8111 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43309500 1896.2377 10406.2007 6901.7586 94.3894 -81454.4385 744.3252 0.0000 0.0000 24568.5137 -36843.0132 312.2199 -61411.5269 -36663.0415 311.6890 38.1676 61.3432 350621.3681 -17.1546 -17.5926 LDB: ============= START OF LOAD BALANCING ============== 44733.9 LDB: ============== END OF LOAD BALANCING =============== 44733.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44733.9 LDB: ============= START OF LOAD BALANCING ============== 44734.3 LDB: Largest compute 2569 load 0.041345 is 12.6% of average load 0.329098 LDB: Average compute 0.012411 is 3.8% of average load 0.329098 LDB: TIME 44734.3 LOAD: AVG 0.329098 MAX 0.3543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44734.3 LOAD: AVG 0.329098 MAX 0.3543 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44734.3 LOAD: AVG 0.329098 MAX 0.348382 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44734.3 LDB: =============== DONE WITH MIGRATION ================ 44734.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43310000 WRITING COORDINATES TO RESTART FILE AT STEP 43310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43310000 214.78 278.107 -357.102 278.107 -372.074 -186.019 -357.102 -186.019 -187.729 GPRESSURE: 43310000 120.907 212.632 -507.645 188.287 -373.034 -166.317 -220.033 -52.3225 -41.6343 PRESSAVG: 43310000 2.92049 -9.81875 -19.1623 -9.81875 -25.4612 -0.851469 -19.1623 -0.851469 -0.182885 GPRESSAVG: 43310000 2.90214 -9.4851 -21.5041 -9.16831 -25.563 -1.22606 -17.9816 0.718899 2.08473 TIMING: 43310000 CPU: 44734.6, 0.00957848/step Wall: 44734.6, 0.00957848/step, 17.8 hours remaining, 3939.058594 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: 43310000 1861.9559 10320.4655 6952.7686 96.8117 -81105.7302 647.9694 0.0000 0.0000 24481.3827 -36744.3764 311.1126 -61225.7591 -36563.3957 310.5164 -115.0075 -97.9203 352140.7446 -7.5745 -6.8587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43310000 PRESSURE: 43310500 -216.79 -116.642 165.875 -116.642 -526.968 -34.9875 165.875 -34.9875 491.367 GPRESSURE: 43310500 -57.4586 -250.373 145.597 19.6051 -401.295 -24.545 -5.45473 -34.0446 290.219 PRESSAVG: 43310500 -6.24644 49.1377 19.5843 49.1377 -17.1744 3.22504 19.5843 3.22504 5.22345 GPRESSAVG: 43310500 -6.16275 47.4151 21.8873 47.3836 -16.9885 2.66675 17.2034 1.31075 4.77392 TIMING: 43310500 CPU: 44739.4, 0.00962062/step Wall: 44739.4, 0.00962062/step, 17.877 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43310500 1902.1565 10513.9703 6959.9437 84.5001 -81161.5253 557.5311 0.0000 0.0000 24153.4851 -36989.9386 306.9456 -61143.4237 -36820.5853 309.8674 -84.1304 -56.1782 351302.7057 -6.0658 -6.1258 PRESSURE: 43311000 275.042 -337.272 -447.774 -337.272 528.595 234.737 -447.774 234.737 973.145 GPRESSURE: 43311000 400.944 -432.484 -381.754 -201.907 466.176 136.922 -294.85 206.729 935.496 PRESSAVG: 43311000 -51.1181 40.8057 -96.38 40.8057 15.3074 31.4123 -96.38 31.4123 10.3559 GPRESSAVG: 43311000 -51.0734 40.5192 -96.2383 40.3242 16.0716 31.7046 -96.0852 31.08 9.87119 TIMING: 43311000 CPU: 44744.2, 0.00957389/step Wall: 44744.2, 0.00957389/step, 17.7888 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43311000 1884.2696 10416.6065 6952.2967 97.0521 -81736.6213 849.9301 0.0000 0.0000 24442.5119 -37093.9544 310.6186 -61536.4663 -36921.1381 309.5046 592.2606 600.8721 350152.0316 -8.4849 -8.3769 LDB: ============= START OF LOAD BALANCING ============== 44749.3 LDB: ============== END OF LOAD BALANCING =============== 44749.3 LDB: =============== DONE WITH MIGRATION ================ 44749.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44749.6 LDB: Largest compute 78 load 0.040533 is 12.3% of average load 0.330304 LDB: Average compute 0.012444 is 3.8% of average load 0.330304 LDB: TIME 44749.6 LOAD: AVG 0.330304 MAX 0.358984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44749.7 LOAD: AVG 0.330304 MAX 0.358984 PROXIES: TOTAL 1081 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44749.7 LOAD: AVG 0.330304 MAX 0.349825 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44749.7 LDB: =============== DONE WITH MIGRATION ================ 44749.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43311500 616.186 291.531 231.275 291.531 280.346 -182.741 231.275 -182.741 179.759 GPRESSURE: 43311500 643.98 304.57 210.865 294.686 348.783 -280.213 225.746 -267.879 110.655 PRESSAVG: 43311500 23.5847 29.6613 6.65888 29.6613 12.0422 9.99716 6.65888 9.99716 -3.65826 GPRESSAVG: 43311500 23.1832 30.4203 6.61854 29.0071 11.2517 9.62059 5.56637 11.4946 -3.07562 TIMING: 43311500 CPU: 44749, 0.00964951/step Wall: 44749, 0.00964951/step, 17.928 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43311500 1881.3885 10317.9737 6875.3059 86.5967 -81720.5846 742.5756 0.0000 0.0000 24625.7038 -37191.0404 312.9466 -61816.7442 -37012.6346 309.6824 358.7636 367.8059 350065.5159 10.6562 10.4531 PRESSURE: 43312000 49.4324 63.6812 159.293 63.6812 -295.334 65.1226 159.293 65.1226 -376.887 GPRESSURE: 43312000 113.623 -129.969 328.733 -56.0067 -279.22 148.137 123.239 95.2555 -401.312 PRESSAVG: 43312000 35.3933 8.68081 0.777133 8.68081 -31.1989 29.6904 0.777133 29.6904 -16.4109 GPRESSAVG: 43312000 35.8028 9.40563 0.122686 10.3485 -30.5822 28.866 5.32813 30.1931 -16.6393 TIMING: 43312000 CPU: 44753.8, 0.0095853/step Wall: 44753.8, 0.0095853/step, 17.8074 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43312000 1968.3126 10374.1797 6899.1240 91.7967 -81405.9980 555.2822 0.0000 0.0000 24324.3129 -37192.9899 309.1165 -61517.3028 -37013.5443 309.3893 -207.5963 -188.9698 350703.5194 -4.0722 -3.8063 PRESSURE: 43312500 192.486 216.185 183.001 216.185 223.876 -171.253 183.001 -171.253 -10.6319 GPRESSURE: 43312500 53.5216 166.385 157.592 208.84 373.792 -189.678 408.232 -99.0626 61.312 PRESSAVG: 43312500 85.0203 -64.7725 -12.7964 -64.7725 -31.1755 -10.0044 -12.7964 -10.0044 18.5451 GPRESSAVG: 43312500 84.0017 -66.342 -12.543 -66.0582 -29.0915 -9.01957 -14.1083 -12.7863 19.9237 TIMING: 43312500 CPU: 44758.6, 0.0096015/step Wall: 44758.6, 0.0096015/step, 17.8361 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43312500 1854.1546 10448.6449 6931.7139 77.6160 -81613.7948 667.2150 0.0000 0.0000 24358.0921 -37276.3585 309.5458 -61634.4506 -37095.9289 309.4322 135.2432 162.8753 350412.8977 24.1300 24.9446 LDB: ============= START OF LOAD BALANCING ============== 44764.6 LDB: ============== END OF LOAD BALANCING =============== 44764.6 LDB: =============== DONE WITH MIGRATION ================ 44764.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44765 LDB: Largest compute 2558 load 0.047093 is 14.3% of average load 0.330370 LDB: Average compute 0.012434 is 3.8% of average load 0.330370 LDB: TIME 44765 LOAD: AVG 0.33037 MAX 0.356217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44765 LOAD: AVG 0.33037 MAX 0.356217 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44765 LOAD: AVG 0.33037 MAX 0.349274 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44765 LDB: =============== DONE WITH MIGRATION ================ 44765 Info: useSync: 1 useProxySync: 0 PRESSURE: 43313000 -281.352 -155.583 -193.42 -155.583 374.683 17.264 -193.42 17.264 137.468 GPRESSURE: 43313000 -34.6588 8.13044 -264.859 -235.468 202.306 150.717 -120.987 -8.10255 105.839 PRESSAVG: 43313000 13.5736 -52.8416 -20.5615 -52.8416 3.78636 -11.5893 -20.5615 -11.5893 -27.3449 GPRESSAVG: 43313000 14.3716 -52.5676 -19.9015 -53.0674 2.75972 -12.406 -21.1544 -12.9811 -27.4285 TIMING: 43313000 CPU: 44763.4, 0.00960036/step Wall: 44763.4, 0.00960036/step, 17.8327 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43313000 1909.2383 10525.7156 6873.5630 87.3105 -81660.0273 667.6481 0.0000 0.0000 24512.0648 -37084.4869 311.5025 -61596.5518 -36904.7612 309.1619 76.9327 91.1620 350296.7021 -3.3283 -3.4324 PRESSURE: 43313500 -350.655 298.265 -177.857 298.265 -26.4191 127.437 -177.857 127.437 -244.453 GPRESSURE: 43313500 -280.443 192.01 -32.186 321.693 14.6575 90.5379 -119.099 -58.3022 -338.211 PRESSAVG: 43313500 -50.595 15.3489 56.0941 15.3489 62.4023 -35.2351 56.0941 -35.2351 -15.6613 GPRESSAVG: 43313500 -48.9617 14.7998 54.9316 13.8457 62.0742 -35.6521 57.6243 -36.4722 -16.7126 TIMING: 43313500 CPU: 44768.2, 0.00960797/step Wall: 44768.2, 0.00960797/step, 17.8455 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43313500 1949.1882 10519.9254 6829.8326 99.2312 -81622.0781 749.2283 0.0000 0.0000 24445.3771 -37029.2953 310.6550 -61474.6724 -36862.2055 310.0040 -207.1757 -201.3321 350570.3247 -1.2847 -1.2000 PRESSURE: 43314000 247.01 -229.27 -64.6329 -229.27 -397.99 103.241 -64.6329 103.241 119.464 GPRESSURE: 43314000 298.379 -351.239 43.8437 -259.254 -280.893 156.292 -82.9516 184.662 23.3966 PRESSAVG: 43314000 11.6231 10.4404 15.731 10.4404 33.9211 -54.0249 15.731 -54.0249 -26.212 GPRESSAVG: 43314000 11.0608 13.5076 17.4877 11.9689 34.4177 -53.3159 14.9625 -55.4861 -27.4909 TIMING: 43314000 CPU: 44773, 0.00961919/step Wall: 44773, 0.00961919/step, 17.865 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43314000 1851.6783 10335.3678 6896.9695 85.7617 -81124.5862 536.8339 0.0000 0.0000 24478.3378 -36939.6372 311.0739 -61417.9749 -36762.6467 309.8392 -10.5054 13.6274 351420.2632 6.4441 5.9958 PRESSURE: 43314500 -50.2079 -45.2929 -60.4729 -45.2929 -152.695 -278.643 -60.4729 -278.643 21.3163 GPRESSURE: 43314500 -0.560288 -42.4594 1.44402 -171.536 -141.76 -268.079 -118.987 -280.181 44.4983 PRESSAVG: 43314500 -3.33668 -59.9455 -5.79615 -59.9455 46.0112 -49.9072 -5.79615 -49.9072 -6.63023 GPRESSAVG: 43314500 -1.14671 -62.8551 -5.31147 -60.0076 44.9544 -50.8021 -3.9934 -48.6759 -7.68484 TIMING: 43314500 CPU: 44777.8, 0.00966984/step Wall: 44777.8, 0.00966984/step, 17.9577 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43314500 1876.1610 10390.7337 6918.4153 91.5848 -81226.2211 659.0668 0.0000 0.0000 24331.4010 -36958.8584 309.2066 -61290.2594 -36782.8500 310.1497 -60.5289 -32.6072 350833.6415 12.0148 12.0409 LDB: ============= START OF LOAD BALANCING ============== 44780 LDB: ============== END OF LOAD BALANCING =============== 44780 LDB: =============== DONE WITH MIGRATION ================ 44780 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44780.4 LDB: Largest compute 78 load 0.042825 is 13.0% of average load 0.330099 LDB: Average compute 0.012432 is 3.8% of average load 0.330099 LDB: TIME 44780.4 LOAD: AVG 0.330099 MAX 0.362272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44780.4 LOAD: AVG 0.330099 MAX 0.362272 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44780.4 LOAD: AVG 0.330099 MAX 0.348056 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44780.4 LDB: =============== DONE WITH MIGRATION ================ 44780.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43315000 -181.863 152.62 -77.2218 152.62 -503.99 290.808 -77.2218 290.808 -386.951 GPRESSURE: 43315000 -293.067 27.8978 -34.4569 12.1137 -427.957 361.264 -136.59 279.972 -360.227 PRESSAVG: 43315000 12.6915 -33.1378 -1.99684 -33.1378 -16.8247 -63.4216 -1.99684 -63.4216 -13.3086 GPRESSAVG: 43315000 14.1703 -30.9406 -3.50259 -34.6687 -17.0226 -63.6678 0.320379 -65.2965 -13.5477 TIMING: 43315000 CPU: 44782.7, 0.00967056/step Wall: 44782.7, 0.00967056/step, 17.9577 hours remaining, 3939.058594 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: 43315000 1894.2365 10318.3571 6972.1108 92.9843 -81071.1402 653.9009 0.0000 0.0000 24248.3716 -36891.1790 308.1515 -61139.5506 -36716.0838 310.1067 -357.6013 -360.4171 352588.0903 -5.8139 -5.4667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43315000 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: 43315500 134.397 82.853 409.709 82.853 354.608 -79.2081 409.709 -79.2081 -592.299 GPRESSURE: 43315500 166.207 222.884 334.063 85.6607 316.817 -148.122 236.151 146.547 -569.034 PRESSAVG: 43315500 -11.2924 30.0806 -4.11017 30.0806 -18.3073 -13.3062 -4.11017 -13.3062 20.5412 GPRESSAVG: 43315500 -11.2052 30.4178 -4.02299 30.5469 -16.3169 -14.334 -3.26177 -14.8513 20.5827 TIMING: 43315500 CPU: 44787.5, 0.00960838/step Wall: 44787.5, 0.00960838/step, 17.8409 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43315500 1919.1275 10370.6873 6923.5843 92.5325 -81271.8923 747.1148 0.0000 0.0000 24434.7146 -36784.1313 310.5195 -61218.8459 -36600.9216 310.3153 -34.4314 -28.6704 351900.4468 -3.0195 -2.3131 PRESSURE: 43316000 -206.436 270.089 -151.458 270.089 -236.95 -18.9755 -151.458 -18.9755 -431.724 GPRESSURE: 43316000 -268.316 375.496 -255.444 -22.8453 -118.653 51.4668 -310.193 32.0328 -409.882 PRESSAVG: 43316000 -85.8695 34.1571 -44.6859 34.1571 63.9851 34.625 -44.6859 34.625 -32.0783 GPRESSAVG: 43316000 -85.4919 32.1552 -43.7227 35.2245 62.8446 33.7503 -45.901 37.3495 -31.632 TIMING: 43316000 CPU: 44792.3, 0.00957013/step Wall: 44792.3, 0.00957013/step, 17.7685 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43316000 1890.8938 10485.6750 6901.4795 91.4495 -81338.4557 648.2663 0.0000 0.0000 24392.3729 -36928.3187 309.9814 -61320.6916 -36745.8357 309.9099 -291.7035 -265.6169 351855.1888 -17.9875 -18.0931 LDB: ============= START OF LOAD BALANCING ============== 44795.4 LDB: ============== END OF LOAD BALANCING =============== 44795.4 LDB: =============== DONE WITH MIGRATION ================ 44795.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44795.8 LDB: Largest compute 78 load 0.043738 is 13.3% of average load 0.328958 LDB: Average compute 0.012430 is 3.8% of average load 0.328958 LDB: TIME 44795.8 LOAD: AVG 0.328958 MAX 0.355004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44795.8 LOAD: AVG 0.328958 MAX 0.355004 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44795.8 LOAD: AVG 0.328958 MAX 0.347804 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44795.8 LDB: =============== DONE WITH MIGRATION ================ 44795.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43316500 -81.5572 -86.0885 -295.454 -86.0885 218.295 -493.731 -295.454 -493.731 82.0314 GPRESSURE: 43316500 -97.1525 -9.72686 -135.006 1.06245 125.438 -573.729 -481.732 -367.542 198.099 PRESSAVG: 43316500 -4.22436 12.2257 -55.0702 12.2257 67.1454 25.6488 -55.0702 25.6488 9.23516 GPRESSAVG: 43316500 -6.15525 10.6947 -55.9673 11.7641 66.6628 24.2312 -53.4266 24.6692 10.2288 TIMING: 43316500 CPU: 44797.1, 0.00961241/step Wall: 44797.1, 0.00961241/step, 17.8457 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43316500 1861.0275 10299.7627 6906.2754 96.0944 -81059.2592 707.7235 0.0000 0.0000 24366.0455 -36822.3303 309.6469 -61188.3758 -36645.1435 310.1405 72.9230 75.4617 352814.8361 24.0521 23.5788 PRESSURE: 43317000 -255.717 -116.06 -113.025 -116.06 -137.875 266.786 -113.025 266.786 -29.182 GPRESSURE: 43317000 -271.764 -71.3565 -242.533 -191.437 -17.086 155.224 -64.7452 439.368 -79.9852 PRESSAVG: 43317000 -61.1853 -24.823 -31.3395 -24.823 83.4297 -6.02265 -31.3395 -6.02265 -1.71647 GPRESSAVG: 43317000 -62.3164 -26.758 -32.0004 -22.4042 84.018 -5.90146 -32.0944 -6.70146 -4.10179 TIMING: 43317000 CPU: 44801.9, 0.00957745/step Wall: 44801.9, 0.00957745/step, 17.7795 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43317000 1982.4725 10458.9351 6955.4021 87.4602 -81488.6536 807.7547 0.0000 0.0000 24631.9980 -36564.6311 313.0266 -61196.6291 -36385.1549 311.1688 -140.9246 -122.9451 352103.0981 6.8426 5.8666 PRESSURE: 43317500 -91.1882 1.73446 -213.999 1.73446 -270.362 -284.704 -213.999 -284.704 -216.749 GPRESSURE: 43317500 -7.85223 2.10509 -156.019 -9.17526 -347.432 -298.044 35.3438 -332.8 -193.43 PRESSAVG: 43317500 -51.6562 46.5154 14.4825 46.5154 30.0778 -23.0366 14.4825 -23.0366 6.16146 GPRESSAVG: 43317500 -51.549 47.3282 15.4467 47.7296 29.5256 -23.6594 12.8748 -25.0558 5.81693 TIMING: 43317500 CPU: 44806.7, 0.0095731/step Wall: 44806.7, 0.0095731/step, 17.7701 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43317500 1892.3865 10492.3968 6938.6374 93.0982 -81393.4225 548.8418 0.0000 0.0000 24625.0894 -36802.9725 312.9388 -61428.0619 -36620.9797 311.9585 -192.7667 -182.9046 351665.0726 -5.1390 -5.4022 LDB: ============= START OF LOAD BALANCING ============== 44810.7 LDB: ============== END OF LOAD BALANCING =============== 44810.7 LDB: =============== DONE WITH MIGRATION ================ 44810.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44811.1 LDB: Largest compute 112 load 0.042220 is 12.8% of average load 0.329133 LDB: Average compute 0.012387 is 3.8% of average load 0.329133 LDB: TIME 44811.1 LOAD: AVG 0.329133 MAX 0.359621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44811.1 LOAD: AVG 0.329133 MAX 0.359621 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44811.1 LOAD: AVG 0.329133 MAX 0.348699 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44811.1 LDB: =============== DONE WITH MIGRATION ================ 44811.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43318000 145.845 -177.519 16.7748 -177.519 507.861 151.416 16.7748 151.416 402.538 GPRESSURE: 43318000 244.757 -60.6784 132.867 -172.027 477.753 148.659 76.5779 137.765 353.96 PRESSAVG: 43318000 -35.3645 -13.487 -10.6041 -13.487 10.8106 44.8226 -10.6041 44.8226 33.1427 GPRESSAVG: 43318000 -34.9609 -14.0711 -9.92591 -14.4639 10.7232 43.3517 -12.9106 46.9749 32.9644 TIMING: 43318000 CPU: 44811.5, 0.00961701/step Wall: 44811.5, 0.00961701/step, 17.8502 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43318000 1869.2029 10570.0930 6978.0590 80.8835 -81483.4819 822.1305 0.0000 0.0000 24405.1328 -36757.9802 310.1436 -61163.1130 -36580.4320 311.4838 352.0811 358.8236 351421.5682 2.8630 2.9089 PRESSURE: 43318500 -115.952 168.457 55.0349 168.457 -126.62 -191.902 55.0349 -191.902 -322.812 GPRESSURE: 43318500 -164.727 179.725 70.3905 129.575 -109.644 -209.893 78.5802 -269.879 -305.974 PRESSAVG: 43318500 -41.558 22.1334 24.6279 22.1334 72.2095 -2.88226 24.6279 -2.88226 -5.19046 GPRESSAVG: 43318500 -42.069 23.624 24.0946 21.6199 71.719 -4.62755 23.9158 -3.7851 -5.79578 TIMING: 43318500 CPU: 44816.3, 0.00965032/step Wall: 44816.3, 0.00965032/step, 17.9107 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43318500 1912.6340 10495.6856 6927.5702 85.6709 -81190.1073 573.0742 0.0000 0.0000 24150.2618 -37045.2107 306.9047 -61195.4725 -36873.7777 310.4242 -188.4616 -193.4485 352449.3295 8.4870 7.9514 PRESSURE: 43319000 52.9383 -72.6176 91.8493 -72.6176 -245.437 -38.0593 91.8493 -38.0593 663.158 GPRESSURE: 43319000 154.262 -136.853 164.185 40.3353 -178.766 128.227 102.265 -64.5146 564.88 PRESSAVG: 43319000 -23.1127 -15.6744 20.2934 -15.6744 8.02485 -3.63859 20.2934 -3.63859 -47.7516 GPRESSAVG: 43319000 -24.5534 -14.1576 17.2477 -15.8415 9.12378 -4.30544 21.0807 -1.05743 -45.7364 TIMING: 43319000 CPU: 44821.1, 0.00965178/step Wall: 44821.1, 0.00965178/step, 17.9121 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43319000 1855.9684 10369.4699 6954.6791 90.6416 -81251.4276 584.9669 0.0000 0.0000 24495.3741 -36900.3276 311.2904 -61395.7017 -36707.4412 309.7435 156.8865 180.1256 351367.0114 -20.9465 -20.3887 LDB: ============= START OF LOAD BALANCING ============== 44826.2 LDB: ============== END OF LOAD BALANCING =============== 44826.2 LDB: =============== DONE WITH MIGRATION ================ 44826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44826.6 LDB: Largest compute 2558 load 0.043342 is 13.1% of average load 0.329961 LDB: Average compute 0.012434 is 3.8% of average load 0.329961 LDB: TIME 44826.6 LOAD: AVG 0.329961 MAX 0.351769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44826.6 LOAD: AVG 0.329961 MAX 0.351769 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44826.6 LOAD: AVG 0.329961 MAX 0.349447 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44826.6 LDB: =============== DONE WITH MIGRATION ================ 44826.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43319500 -305.882 -160.49 -279.85 -160.49 9.73349 -54.2644 -279.85 -54.2644 13.6804 GPRESSURE: 43319500 -260.174 -227.984 -337.123 57.5477 23.0916 -202.704 -198.837 -124.775 -4.82534 PRESSAVG: 43319500 -49.1725 -15.3539 -52.7311 -15.3539 -0.92307 -19.1418 -52.7311 -19.1418 0.993811 GPRESSAVG: 43319500 -49.4634 -16.8035 -54.1646 -14.6757 -1.36473 -17.7278 -52.4607 -21.8147 1.03966 TIMING: 43319500 CPU: 44825.9, 0.00966035/step Wall: 44825.9, 0.00966035/step, 17.9267 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43319500 1920.8266 10471.3745 6941.9326 88.1373 -81639.0581 732.1251 0.0000 0.0000 24527.2415 -36957.4205 311.6954 -61484.6620 -36780.0525 309.8676 -94.1562 -80.6361 351101.7107 -16.3672 -16.5962 PRESSURE: 43320000 -545.492 -432.051 70.3652 -432.051 349.218 -52.3681 70.3652 -52.3681 58.7705 GPRESSURE: 43320000 -502.003 -398.53 171.304 -287.414 344.712 -12.0103 55.6787 -62.4341 107.178 PRESSAVG: 43320000 -10.9195 56.7603 -19.1564 56.7603 -7.26359 28.5317 -19.1564 28.5317 -13.8451 GPRESSAVG: 43320000 -10.3628 57.7982 -18.4216 54.697 -5.83791 28.0536 -17.99 29.2791 -14.6523 TIMING: 43320000 CPU: 44830.7, 0.00954646/step Wall: 44830.7, 0.00954646/step, 17.714 hours remaining, 3939.058594 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: 43320000 1985.4168 10539.7652 7000.6647 94.2697 -81338.1453 560.4137 0.0000 0.0000 24455.3391 -36702.2761 310.7816 -61157.6152 -36537.1028 310.7055 -45.8346 -16.7042 352114.8143 -10.6761 -10.2843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43320000 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: 43320500 -396.935 276.696 -65.1375 276.696 -236.732 -215.562 -65.1375 -215.562 304.564 GPRESSURE: 43320500 -273.703 157.507 -174.556 419.999 -194.386 -350.556 -108.434 -237.12 238.534 PRESSAVG: 43320500 6.46118 57.8008 3.47464 57.8008 23.9679 -44.0481 3.47464 -44.0481 -12.281 GPRESSAVG: 43320500 7.48925 56.3886 4.61277 59.3279 25.3238 -43.7087 2.24798 -44.8415 -11.6347 TIMING: 43320500 CPU: 44835.5, 0.00961085/step Wall: 44835.5, 0.00961085/step, 17.8321 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43320500 1908.1899 10434.2927 6949.6320 89.3874 -81543.3497 592.3551 0.0000 0.0000 24568.0174 -37001.4752 312.2136 -61569.4926 -36822.9041 311.5723 -109.7012 -76.5184 350427.8389 6.0493 7.0594 LDB: ============= START OF LOAD BALANCING ============== 44841.6 LDB: ============== END OF LOAD BALANCING =============== 44841.6 LDB: =============== DONE WITH MIGRATION ================ 44841.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44841.9 LDB: Largest compute 2558 load 0.043158 is 13.1% of average load 0.330000 LDB: Average compute 0.012434 is 3.8% of average load 0.330000 LDB: TIME 44841.9 LOAD: AVG 0.33 MAX 0.353901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44841.9 LOAD: AVG 0.33 MAX 0.353901 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44841.9 LOAD: AVG 0.33 MAX 0.34927 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44842 LDB: =============== DONE WITH MIGRATION ================ 44842 Info: useSync: 1 useProxySync: 0 PRESSURE: 43321000 -187.14 -72.7102 -213.028 -72.7102 33.6124 209.125 -213.028 209.125 -224.039 GPRESSURE: 43321000 -214.916 -98.8085 -229.975 -132.168 154.017 103.202 -193.353 150.669 -249.72 PRESSAVG: 43321000 41.0544 27.674 -56.5687 27.674 3.94748 4.51539 -56.5687 4.51539 -18.4869 GPRESSAVG: 43321000 40.6624 30.487 -57.7188 25.9858 4.35473 3.26424 -55.8627 4.62691 -18.5046 TIMING: 43321000 CPU: 44840.3, 0.00965569/step Wall: 44840.3, 0.00965569/step, 17.914 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43321000 1902.0725 10521.1416 6934.8959 99.7661 -81565.1848 681.8567 0.0000 0.0000 24343.8360 -37081.6158 309.3646 -61425.4518 -36911.9217 310.3895 -125.8553 -103.5394 350951.8611 8.8384 8.8375 PRESSURE: 43321500 -126.259 172.917 9.86546 172.917 294.683 -271.967 9.86546 -271.967 711.355 GPRESSURE: 43321500 -159.9 41.6913 122.066 167.868 247.202 -159.981 -73.554 -268.344 819.543 PRESSAVG: 43321500 -3.8422 11.6227 -49.268 11.6227 5.43518 -60.5371 -49.268 -60.5371 32.864 GPRESSAVG: 43321500 -1.25548 8.33744 -47.0985 14.8322 4.46498 -61.0084 -47.7131 -60.1507 31.3971 TIMING: 43321500 CPU: 44845.2, 0.00965039/step Wall: 44845.2, 0.00965039/step, 17.9028 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43321500 1824.5153 10317.3945 6964.9016 97.9990 -81638.1906 809.5841 0.0000 0.0000 24338.7234 -37285.0726 309.2997 -61623.7960 -37107.4403 308.6595 293.2596 302.2817 351670.4707 11.4857 11.5355 PRESSURE: 43322000 117.733 53.9892 -422.453 53.9892 391.25 -108.232 -422.453 -108.232 -410.816 GPRESSURE: 43322000 114.415 158.05 -427.951 69.2526 422.23 -119.721 -214.325 -250.365 -405.137 PRESSAVG: 43322000 -17.5543 63.1609 -36.4635 63.1609 -35.7516 -75.8647 -36.4635 -75.8647 31.4874 GPRESSAVG: 43322000 -17.2891 64.1075 -37.411 63.8585 -35.0045 -76.4439 -35.6616 -74.0064 30.644 TIMING: 43322000 CPU: 44850, 0.0096707/step Wall: 44850, 0.0096707/step, 17.9391 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43322000 1860.5926 10399.4196 6949.2956 83.2788 -81487.5318 698.7272 0.0000 0.0000 24545.4658 -36950.7522 311.9270 -61496.2181 -36776.5979 308.9658 32.7225 43.8360 351593.3707 -7.2729 -7.2165 PRESSURE: 43322500 261.516 187.07 -144.108 187.07 -160.344 7.02645 -144.108 7.02644 121.89 GPRESSURE: 43322500 351.208 22.6458 -176.792 45.576 -25.0982 -38.5301 -161.065 -49.8846 -58.3021 PRESSAVG: 43322500 15.7746 60.8094 24.2973 60.8094 -18.1392 -78.5367 24.2973 -78.5367 -19.2347 GPRESSAVG: 43322500 16.3166 60.8192 24.1948 63.2315 -18.8081 -80.4731 25.3517 -78.6463 -19.6103 TIMING: 43322500 CPU: 44854.9, 0.00975564/step Wall: 44854.9, 0.00975564/step, 18.0954 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43322500 1947.0145 10409.5853 6953.7764 111.6472 -81765.5952 896.6567 0.0000 0.0000 24646.9865 -36799.9286 313.2171 -61446.9151 -36620.7136 310.1851 74.3537 89.2691 349832.4884 -7.1998 -7.3673 LDB: ============= START OF LOAD BALANCING ============== 44857.1 LDB: ============== END OF LOAD BALANCING =============== 44857.1 LDB: =============== DONE WITH MIGRATION ================ 44857.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44857.5 LDB: Largest compute 2557 load 0.043596 is 13.2% of average load 0.330232 LDB: Average compute 0.012473 is 3.8% of average load 0.330232 LDB: TIME 44857.5 LOAD: AVG 0.330232 MAX 0.362666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44857.5 LOAD: AVG 0.330232 MAX 0.362666 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44857.5 LOAD: AVG 0.330232 MAX 0.348352 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44857.5 LDB: =============== DONE WITH MIGRATION ================ 44857.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43323000 43.5459 64.5619 -101.461 64.5619 -255.239 -207.028 -101.461 -207.028 91.0278 GPRESSURE: 43323000 107.696 88.9923 -118.995 32.6227 -176.337 -145.304 -102.591 -290.401 14.2381 PRESSAVG: 43323000 27.8724 36.3272 -78.4084 36.3272 -15.5026 -20.1875 -78.4084 -20.1875 4.06856 GPRESSAVG: 43323000 29.5323 33.1159 -76.5721 35.2285 -14.6024 -20.5667 -80.8858 -22.5954 3.88549 TIMING: 43323000 CPU: 44859.7, 0.009664/step Wall: 44859.7, 0.009664/step, 17.924 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43323000 1913.8758 10410.2284 6898.1406 97.0217 -81360.5777 589.5553 0.0000 0.0000 24481.4167 -36970.3391 311.1130 -61451.7558 -36789.5508 310.8159 -40.2218 -18.1344 350054.0575 5.4795 6.2718 PRESSURE: 43323500 -156.447 -174.989 350.211 -174.989 -81.4801 -84.9548 350.211 -84.9548 -108.708 GPRESSURE: 43323500 -42.1545 -91.6402 228.315 -78.1147 -98.2976 64.0191 492.878 -113.409 -112.572 PRESSAVG: 43323500 -54.5784 35.136 -2.06464 35.136 67.5265 -8.26642 -2.06464 -8.26642 22.5824 GPRESSAVG: 43323500 -53.6218 36.1333 -2.55277 34.7995 68.1684 -9.97725 -3.318 -6.10659 22.2899 TIMING: 43323500 CPU: 44864.5, 0.00966151/step Wall: 44864.5, 0.00966151/step, 17.9181 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43323500 1910.8221 10510.8043 6917.1134 97.5910 -81119.4670 372.1390 0.0000 0.0000 24517.0450 -36793.9523 311.5658 -61310.9973 -36626.3520 311.2599 -115.5449 -84.3412 349781.2233 11.8435 12.2788 PRESSURE: 43324000 -10.4058 16.8415 66.9011 16.8415 -218.568 -49.3245 66.9011 -49.3245 -434.062 GPRESSURE: 43324000 28.3215 64.4099 52.908 140.675 -1.60861 -76.7975 177.36 153.365 -579.044 PRESSAVG: 43324000 -24.884 -0.164479 15.657 -0.164479 27.8705 -28.4194 15.657 -28.4194 15.3362 GPRESSAVG: 43324000 -25.9829 -0.691111 15.0223 2.90315 29.8872 -27.1194 17.0967 -27.5836 17.0859 TIMING: 43324000 CPU: 44869.4, 0.00970389/step Wall: 44869.4, 0.00970389/step, 17.9953 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43324000 1959.3617 10435.6179 6966.1256 94.5153 -81302.8711 484.0798 0.0000 0.0000 24688.6764 -36674.4944 313.7469 -61363.1707 -36491.0717 310.4884 -221.0119 -184.1102 351556.9193 6.1076 6.9968 LDB: ============= START OF LOAD BALANCING ============== 44872.6 LDB: ============== END OF LOAD BALANCING =============== 44872.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44872.6 LDB: ============= START OF LOAD BALANCING ============== 44872.9 LDB: Largest compute 2557 load 0.042021 is 12.8% of average load 0.328967 LDB: Average compute 0.012428 is 3.8% of average load 0.328967 LDB: TIME 44872.9 LOAD: AVG 0.328967 MAX 0.358126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44873 LOAD: AVG 0.328967 MAX 0.358126 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44873 LOAD: AVG 0.328967 MAX 0.348047 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44873 LDB: =============== DONE WITH MIGRATION ================ 44873 Info: useSync: 1 useProxySync: 0 PRESSURE: 43324500 127.605 310.032 -54.6661 310.032 205.221 340.721 -54.6661 340.721 123.928 GPRESSURE: 43324500 134.774 192.471 -49.861 284.354 190.768 122.555 52.8578 267.905 152.303 PRESSAVG: 43324500 -21.6457 65.0521 24.4043 65.0521 28.6403 -15.448 24.4043 -15.448 -11.7118 GPRESSAVG: 43324500 -22.0772 65.6637 24.3839 62.5302 29.4046 -14.1529 22.4807 -16.2985 -10.4494 TIMING: 43324500 CPU: 44874.2, 0.00964108/step Wall: 44874.2, 0.00964108/step, 17.8775 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43324500 1884.1714 10501.1150 6923.5435 98.6184 -81750.8851 819.3281 0.0000 0.0000 24680.7314 -36843.3773 313.6459 -61524.1087 -36656.4810 310.9354 152.2511 159.2819 350519.5738 -1.5724 -1.0407 WRITING COORDINATES TO DCD FILE AT STEP 43325000 WRITING COORDINATES TO RESTART FILE AT STEP 43325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43325000 -530.903 -163.566 566.359 -163.566 164.2 71.4618 566.359 71.4618 64.1363 GPRESSURE: 43325000 -537.392 -90.6968 402.885 -208.572 332.279 116.349 423.609 44.3309 -57.7217 PRESSAVG: 43325000 37.7728 7.42542 25.6105 7.42542 -44.8997 -3.46475 25.6105 -3.46475 -2.44191 GPRESSAVG: 43325000 39.8541 7.41325 24.81 9.98879 -43.9495 -5.50361 25.7548 -2.46944 -3.17255 TIMING: 43325000 CPU: 44879.1, 0.00967877/step Wall: 44879.1, 0.00967877/step, 17.9461 hours remaining, 3939.058594 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: 43325000 1900.6683 10386.2856 6904.0800 82.2060 -81273.9593 644.5325 0.0000 0.0000 24373.8455 -36982.3413 309.7460 -61356.1868 -36805.9969 310.7328 -100.8554 -87.6113 351285.4949 -3.1896 -2.4227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43325000 WRITING VELOCITIES TO RESTART FILE AT STEP 43325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43325500 478.372 344.424 60.6272 344.424 -307.246 -80.6702 60.6272 -80.6702 -1118.93 GPRESSURE: 43325500 382.625 323.197 124.473 356.225 -269.135 -361.593 127.661 -74.6883 -955.375 PRESSAVG: 43325500 23.0805 -5.63867 -12.0915 -5.63867 -39.7487 34.3788 -12.0915 34.3788 33.5521 GPRESSAVG: 43325500 24.7321 -4.85173 -12.6334 -6.49976 -38.8927 35.3502 -11.0043 34.4712 33.8215 TIMING: 43325500 CPU: 44883.9, 0.00973202/step Wall: 44883.9, 0.00973202/step, 18.0434 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43325500 1932.0345 10465.6438 6952.4030 85.8941 -81653.6992 781.9648 0.0000 0.0000 24457.7471 -36978.0119 310.8122 -61435.7590 -36808.9017 309.7185 -315.9347 -280.6282 349881.6557 5.6280 6.5536 LDB: ============= START OF LOAD BALANCING ============== 44888.1 LDB: ============== END OF LOAD BALANCING =============== 44888.1 LDB: =============== DONE WITH MIGRATION ================ 44888.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44888.4 LDB: Largest compute 2570 load 0.040010 is 12.1% of average load 0.329884 LDB: Average compute 0.012496 is 3.8% of average load 0.329884 LDB: TIME 44888.4 LOAD: AVG 0.329884 MAX 0.355989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44888.4 LOAD: AVG 0.329884 MAX 0.355989 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44888.4 LOAD: AVG 0.329884 MAX 0.348774 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44888.4 LDB: =============== DONE WITH MIGRATION ================ 44888.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43326000 -99.1532 -304.437 67.1764 -304.437 160.046 55.2026 67.1764 55.2026 -118.121 GPRESSURE: 43326000 -7.24937 -181.559 109.183 -213.521 25.0551 34.0367 3.42187 168.861 -70.8048 PRESSAVG: 43326000 28.7375 9.66439 4.27661 9.66439 24.7903 -18.4151 4.27661 -18.4151 -1.85477 GPRESSAVG: 43326000 30.6389 9.79136 4.2566 11.0045 24.873 -15.9413 4.18925 -19.9849 -1.2482 TIMING: 43326000 CPU: 44888.8, 0.00965974/step Wall: 44888.8, 0.00965974/step, 17.9081 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43326000 1909.3067 10446.1796 6989.0934 91.8954 -81406.6943 596.6215 0.0000 0.0000 24495.1944 -36878.4034 311.2881 -61373.5978 -36704.4745 310.7608 -19.0759 -17.6664 350615.2202 17.2244 18.0879 PRESSURE: 43326500 66.0081 -132.614 238.355 -132.614 308.032 -142.305 238.355 -142.305 135.143 GPRESSURE: 43326500 64.0129 22.7564 385.687 24.5898 319.74 -151.255 224.307 -71.0254 174.275 PRESSAVG: 43326500 27.0465 0.970091 0.177544 0.970091 -39.3863 59.954 0.177544 59.954 2.42542 GPRESSAVG: 43326500 25.5128 0.627342 0.943528 0.122801 -38.4467 59.8471 -0.438291 59.3665 1.45198 TIMING: 43326500 CPU: 44893.6, 0.00965202/step Wall: 44893.6, 0.00965202/step, 17.8924 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43326500 1896.5467 10418.9323 6961.2216 101.7024 -81106.9745 414.7819 0.0000 0.0000 24617.6189 -36696.1707 312.8439 -61313.7896 -36524.7508 311.4990 169.7278 186.0093 350639.5850 -3.3048 -3.8273 PRESSURE: 43327000 88.1741 281.948 -538.461 281.948 588.699 -156.066 -538.461 -156.066 135.592 GPRESSURE: 43327000 160.759 364.62 -418.504 286.865 672.261 -69.1177 -492.256 -114.674 58.9039 PRESSAVG: 43327000 31.0549 6.92503 26.8584 6.92503 -55.3428 69.7298 26.8584 69.7298 1.259 GPRESSAVG: 43327000 30.4062 5.01631 26.2862 7.83516 -52.3889 71.2521 28.7975 69.7122 0.284364 TIMING: 43327000 CPU: 44898.4, 0.00965509/step Wall: 44898.4, 0.00965509/step, 17.8968 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43327000 1935.1309 10460.7512 6908.7324 85.3884 -81228.0165 519.9139 0.0000 0.0000 24344.8132 -36973.2865 309.3771 -61318.0997 -36802.0043 311.6891 270.8216 297.3079 350409.4281 -7.6763 -7.2328 LDB: ============= START OF LOAD BALANCING ============== 44903.5 LDB: ============== END OF LOAD BALANCING =============== 44903.5 LDB: =============== DONE WITH MIGRATION ================ 44903.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44903.9 LDB: Largest compute 2652 load 0.043574 is 13.2% of average load 0.330798 LDB: Average compute 0.012481 is 3.8% of average load 0.330798 LDB: TIME 44903.9 LOAD: AVG 0.330798 MAX 0.355807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44903.9 LOAD: AVG 0.330798 MAX 0.355807 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44903.9 LOAD: AVG 0.330798 MAX 0.349217 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44903.9 LDB: =============== DONE WITH MIGRATION ================ 44903.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43327500 -206.467 -325.693 -19.2695 -325.693 -61.3484 -34.7656 -19.2695 -34.7656 -261.573 GPRESSURE: 43327500 -247.957 -162.166 -115.611 -250.98 33.405 -55.4032 -124.422 -142.245 -198.669 PRESSAVG: 43327500 -32.7945 23.9084 45.5461 23.9084 -48.2965 5.32087 45.5461 5.32087 -9.77955 GPRESSAVG: 43327500 -33.189 23.3573 45.3927 24.7455 -48.3786 4.36006 46.7231 5.7585 -10.5955 TIMING: 43327500 CPU: 44903.3, 0.00968095/step Wall: 44903.3, 0.00968095/step, 17.9434 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43327500 1933.3567 10416.4646 6923.4906 98.6843 -81490.8628 655.3635 0.0000 0.0000 24411.4960 -37052.0070 310.2245 -61463.5030 -36870.1508 310.5770 -176.4628 -137.7402 349298.6495 -30.2902 -30.7210 PRESSURE: 43328000 405.393 -102.489 347.581 -102.489 321.731 39.7013 347.581 39.7013 -133.645 GPRESSURE: 43328000 424.488 -47.1727 404.91 -30.5217 369.427 -7.17326 349.844 176.84 -165.921 PRESSAVG: 43328000 17.4614 -36.6089 12.6985 -36.6089 -30.0755 20.2684 12.6985 20.2684 -26.4033 GPRESSAVG: 43328000 16.8028 -38.1622 12.9467 -36.8171 -29.2769 21.1841 11.142 22.0351 -26.7602 TIMING: 43328000 CPU: 44908.1, 0.0097195/step Wall: 44908.1, 0.00971949/step, 18.0135 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43328000 1942.7869 10369.9045 6981.2359 92.4688 -81356.0321 586.0597 0.0000 0.0000 24511.7090 -36871.8674 311.4980 -61383.5764 -36690.9532 310.6584 197.8262 209.3314 349484.6606 -13.0058 -13.0781 PRESSURE: 43328500 61.5971 -39.2513 -37.9595 -39.2513 566.723 -42.6714 -37.9595 -42.6714 240.592 GPRESSURE: 43328500 149.719 197.221 85.573 -27.1978 593.527 -111.304 27.986 36.1062 136.335 PRESSAVG: 43328500 -8.8051 43.6059 12.4947 43.6059 -27.4136 8.56154 12.4947 8.56154 -56.6318 GPRESSAVG: 43328500 -8.72902 42.1203 14.8716 43.0743 -27.2843 8.43151 12.0013 5.73168 -58.1425 TIMING: 43328500 CPU: 44913, 0.00968989/step Wall: 44913, 0.00968989/step, 17.9573 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43328500 1870.1753 10390.0781 6975.1873 90.8321 -81419.0837 831.2248 0.0000 0.0000 24330.8437 -36930.7424 309.1995 -61261.5860 -36754.3398 309.1197 289.6372 293.1935 351318.9346 -30.9502 -31.3853 LDB: ============= START OF LOAD BALANCING ============== 44919 LDB: ============== END OF LOAD BALANCING =============== 44919 LDB: =============== DONE WITH MIGRATION ================ 44919 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44919.4 LDB: Largest compute 2557 load 0.042073 is 12.8% of average load 0.329418 LDB: Average compute 0.012458 is 3.8% of average load 0.329418 LDB: TIME 44919.4 LOAD: AVG 0.329418 MAX 0.348167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44919.4 LOAD: AVG 0.329418 MAX 0.348167 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44919.4 LOAD: AVG 0.329418 MAX 0.348167 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44919.4 LDB: =============== DONE WITH MIGRATION ================ 44919.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43329000 -146.586 269.65 -50.6141 269.65 -66.2267 -281.223 -50.6141 -281.223 16.7137 GPRESSURE: 43329000 -150.388 396.417 -100.986 192.794 13.3357 -341.319 74.4262 -266.628 -7.95171 PRESSAVG: 43329000 -42.3859 39.5093 -20.5827 39.5093 -8.26089 -69.9726 -20.5827 -69.9726 -28.3063 GPRESSAVG: 43329000 -43.039 40.6409 -23.214 37.9836 -8.00794 -68.7794 -19.8994 -69.3938 -27.256 TIMING: 43329000 CPU: 44917.8, 0.00970478/step Wall: 44917.8, 0.00970478/step, 17.9835 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43329000 1895.1965 10427.4020 6919.8080 92.3112 -81477.5970 598.4858 0.0000 0.0000 24367.2770 -37177.1164 309.6625 -61544.3934 -37003.1269 310.3549 -65.3662 -48.3347 351561.8255 -26.3177 -26.1010 PRESSURE: 43329500 448.263 2.80769 -346.716 2.80769 220.124 337.958 -346.716 337.958 -526.63 GPRESSURE: 43329500 448.481 28.6992 -355.872 12.0366 134.817 170.82 -298.244 104.382 -381.416 PRESSAVG: 43329500 -61.8835 -8.93427 2.48373 -8.93427 2.31177 -60.0352 2.48373 -60.0352 17.2186 GPRESSAVG: 43329500 -60.2384 -10.0839 0.673059 -9.49268 2.22388 -59.6097 2.72673 -61.0797 17.1878 TIMING: 43329500 CPU: 44922.6, 0.00963672/step Wall: 44922.6, 0.00963671/step, 17.856 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43329500 1913.7981 10459.8474 6941.0158 87.0549 -81255.3857 463.5615 0.0000 0.0000 24513.4031 -36876.7049 311.5195 -61390.1080 -36690.0172 309.5103 47.2525 67.2940 349990.3825 -14.1177 -13.6089 WRITING COORDINATES TO DCD FILE AT STEP 43330000 WRITING COORDINATES TO RESTART FILE AT STEP 43330000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43330000 -213.054 -92.4727 -298.69 -92.4727 462.441 159.045 -298.69 159.045 484.387 GPRESSURE: 43330000 -175.865 -165.261 -348.114 0.41944 388.724 15.7002 -288.361 257.162 505.399 PRESSAVG: 43330000 -44.6806 12.9383 13.7393 12.9383 -0.115151 9.45403 13.7393 9.45403 6.5728 GPRESSAVG: 43330000 -43.5685 12.2885 12.7163 14.9145 0.473359 8.19428 14.7252 10.272 6.73676 TIMING: 43330000 CPU: 44927.5, 0.00969933/step Wall: 44927.5, 0.00969934/step, 17.9707 hours remaining, 3939.058594 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: 43330000 1876.2307 10423.4570 6933.8286 98.8284 -81678.1096 918.8251 0.0000 0.0000 24492.8031 -36934.1367 311.2577 -61426.9398 -36760.5266 311.0130 244.5910 239.4194 350868.8925 -12.7410 -12.1194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43330000 WRITING VELOCITIES TO RESTART FILE AT STEP 43330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43330500 -445.696 156.22 137.439 156.22 -329.211 216.935 137.439 216.935 -405.185 GPRESSURE: 43330500 -382.113 200.417 70.3299 83.6892 -278.862 39.8278 -3.50287 15.8609 -399.602 PRESSAVG: 43330500 -56.9914 -18.9681 -50.9772 -18.9681 54.4554 -44.2744 -50.9772 -44.2744 -0.00398737 GPRESSAVG: 43330500 -56.488 -18.784 -50.9974 -20.1109 53.9269 -43.5096 -53.3602 -44.1375 0.924185 TIMING: 43330500 CPU: 44932.3, 0.00969019/step Wall: 44932.3, 0.00969019/step, 17.9524 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43330500 1906.8506 10446.0275 6971.1125 91.2685 -81218.9615 417.4594 0.0000 0.0000 24294.2489 -37091.9941 308.7345 -61386.2430 -36915.4492 310.1022 -393.3640 -353.5257 350809.0811 -0.8467 -0.5457 LDB: ============= START OF LOAD BALANCING ============== 44934.5 LDB: ============== END OF LOAD BALANCING =============== 44934.5 LDB: =============== DONE WITH MIGRATION ================ 44934.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44934.9 LDB: Largest compute 2465 load 0.040347 is 12.2% of average load 0.329632 LDB: Average compute 0.012490 is 3.8% of average load 0.329632 LDB: TIME 44934.9 LOAD: AVG 0.329632 MAX 0.356749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44934.9 LOAD: AVG 0.329632 MAX 0.356749 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44934.9 LOAD: AVG 0.329632 MAX 0.349179 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44934.9 LDB: =============== DONE WITH MIGRATION ================ 44934.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43331000 81.9824 -83.6653 -194.989 -83.6653 971.33 126.962 -194.989 126.962 250.417 GPRESSURE: 43331000 242.845 -120.072 -160.463 55.2881 1000.46 232.536 -349.352 114.665 112.456 PRESSAVG: 43331000 -36.2655 23.7816 33.1838 23.7816 4.63787 -13.862 33.1838 -13.862 10.7324 GPRESSAVG: 43331000 -36.7734 23.0298 34.3664 25.4422 5.23168 -13.6454 32.9564 -13.5969 10.0989 TIMING: 43331000 CPU: 44937.2, 0.00966375/step Wall: 44937.2, 0.00966375/step, 17.9021 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43331000 1884.3149 10430.8277 6912.0348 94.6934 -81447.5262 649.6830 0.0000 0.0000 24323.4967 -37152.4756 309.1062 -61475.9723 -36969.8508 309.2315 434.5764 451.9205 349095.1790 -6.9651 -7.1476 PRESSURE: 43331500 29.9641 201.584 17.5796 201.584 -354.193 -219.161 17.5796 -219.161 13.7781 GPRESSURE: 43331500 34.5663 236.364 89.9947 216.226 -169.975 -292.996 63.433 -256.209 -50.6574 PRESSAVG: 43331500 -36.1725 -50.5065 -29.0761 -50.5065 54.9954 -62.1821 -29.0761 -62.1821 29.8277 GPRESSAVG: 43331500 -34.8119 -49.1492 -30.3683 -50.3677 54.421 -62.5681 -28.0922 -62.0146 31.1108 TIMING: 43331500 CPU: 44942, 0.00963867/step Wall: 44942, 0.00963867/step, 17.8543 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43331500 1888.9448 10426.9917 6967.8911 95.5375 -81642.9134 744.5501 0.0000 0.0000 24602.5665 -36916.4318 312.6526 -61518.9983 -36741.7826 309.9566 -103.4835 -62.0220 350469.2418 16.2169 16.9066 PRESSURE: 43332000 423.969 52.7579 -219.001 52.7579 2.33939 192.531 -219.001 192.531 220.122 GPRESSURE: 43332000 320.385 -93.2284 -197.845 97.0572 17.4269 32.1252 -265.32 20.5083 358.921 PRESSAVG: 43332000 -42.566 -15.2321 21.3139 -15.2321 6.65211 -45.8508 21.3139 -45.8508 8.85467 GPRESSAVG: 43332000 -44.4359 -18.5375 21.885 -14.051 7.49279 -48.166 19.874 -43.5103 8.9727 TIMING: 43332000 CPU: 44946.8, 0.00959742/step Wall: 44946.8, 0.00959742/step, 17.7766 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43332000 1945.3035 10576.2762 6977.1588 94.3522 -81254.1516 505.7029 0.0000 0.0000 24489.6898 -36665.6682 311.2182 -61155.3580 -36495.4674 311.5506 215.4770 232.2441 350554.5530 -9.0197 -9.3235 LDB: ============= START OF LOAD BALANCING ============== 44949.9 LDB: ============== END OF LOAD BALANCING =============== 44949.9 LDB: =============== DONE WITH MIGRATION ================ 44949.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44950.3 LDB: Largest compute 95 load 0.041777 is 12.7% of average load 0.330073 LDB: Average compute 0.012447 is 3.8% of average load 0.330073 LDB: TIME 44950.3 LOAD: AVG 0.330073 MAX 0.367623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44950.3 LOAD: AVG 0.330073 MAX 0.367623 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44950.3 LOAD: AVG 0.330073 MAX 0.349291 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44950.3 LDB: =============== DONE WITH MIGRATION ================ 44950.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43332500 503.756 -74.2397 212.338 -74.2397 304.103 56.8366 212.338 56.8366 402.455 GPRESSURE: 43332500 590.305 -127.038 193.285 -2.74674 227.306 164.506 448.938 -35.6616 416.992 PRESSAVG: 43332500 -18.3553 -55.5766 65.2484 -55.5766 -28.4817 -10.1564 65.2484 -10.1564 -1.13144 GPRESSAVG: 43332500 -18.795 -53.1632 64.1687 -56.2369 -28.6996 -11.2294 64.46 -13.3618 0.37487 TIMING: 43332500 CPU: 44951.6, 0.00960455/step Wall: 44951.6, 0.00960455/step, 17.7884 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43332500 1847.5609 10427.9112 6922.5072 92.1636 -81338.8518 693.6255 0.0000 0.0000 24372.6869 -36982.3965 309.7313 -61355.0833 -36798.0827 311.5013 403.4378 411.5343 350493.5765 -15.9895 -15.7066 PRESSURE: 43333000 108.555 -54.3869 351.442 -54.3869 -137.592 222.632 351.442 222.632 260.615 GPRESSURE: 43333000 233.633 67.9904 398.808 -156.246 -150.712 300.689 285.3 135.737 227.706 PRESSAVG: 43333000 -32.5608 -26.6608 31.1136 -26.6608 69.4231 -48.5086 31.1136 -48.5086 6.48458 GPRESSAVG: 43333000 -32.2066 -26.6037 32.3987 -24.3826 68.4067 -47.5225 31.0716 -47.2232 6.2367 TIMING: 43333000 CPU: 44956.4, 0.00959459/step Wall: 44956.4, 0.00959459/step, 17.7687 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43333000 1925.4931 10496.1660 6898.0485 91.3774 -81605.8899 814.1748 0.0000 0.0000 24294.7353 -37085.8949 308.7407 -61380.6302 -36915.9117 309.8445 77.1928 103.5426 350605.1216 14.4489 14.1456 PRESSURE: 43333500 -133.873 -263.751 290.643 -263.751 -124.436 119.694 290.643 119.694 105.171 GPRESSURE: 43333500 -113.235 -422.312 187.129 0.398438 -116.3 37.247 310.85 5.86992 163.687 PRESSAVG: 43333500 18.6987 -43.5205 36.0218 -43.5205 -32.9897 37.4666 36.0218 37.4666 -3.9253 GPRESSAVG: 43333500 19.5449 -45.3546 35.8417 -43.424 -32.921 35.834 38.8 36.3089 -6.01115 TIMING: 43333500 CPU: 44961.2, 0.00964775/step Wall: 44961.2, 0.00964775/step, 17.8658 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43333500 1941.2875 10449.5620 6921.1290 93.4465 -81738.4783 807.2615 0.0000 0.0000 24233.8624 -37291.9293 307.9671 -61525.7917 -37116.0849 308.7297 -51.0460 -21.9493 349575.9828 -6.0721 -6.4624 LDB: ============= START OF LOAD BALANCING ============== 44965.3 LDB: ============== END OF LOAD BALANCING =============== 44965.3 LDB: =============== DONE WITH MIGRATION ================ 44965.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44965.7 LDB: Largest compute 100 load 0.043054 is 13.0% of average load 0.331233 LDB: Average compute 0.012451 is 3.8% of average load 0.331233 LDB: TIME 44965.7 LOAD: AVG 0.331233 MAX 0.360332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44965.7 LOAD: AVG 0.331233 MAX 0.360332 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44965.7 LOAD: AVG 0.331233 MAX 0.350479 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44965.7 LDB: =============== DONE WITH MIGRATION ================ 44965.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43334000 305.714 -162.256 163.916 -162.256 -58.6379 -39.4242 163.916 -39.4242 -116.135 GPRESSURE: 43334000 402.26 -239.928 106.699 -153.134 -139.703 -51.3449 308.306 -141.23 -50.9299 PRESSAVG: 43334000 -4.34034 -42.7189 3.44629 -42.7189 3.02041 61.0758 3.44629 61.0758 9.71134 GPRESSAVG: 43334000 -5.70879 -44.2483 1.9477 -43.1807 1.70284 60.9381 1.07074 60.5813 9.74844 TIMING: 43334000 CPU: 44966, 0.00968097/step Wall: 44966, 0.00968097/step, 17.9259 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43334000 1895.5176 10234.2802 6946.8722 90.0105 -81534.7901 768.1654 0.0000 0.0000 24307.9128 -37292.0313 308.9081 -61599.9441 -37115.7511 307.4190 43.6470 70.5423 350298.2970 2.7971 1.9142 PRESSURE: 43334500 -572.379 -310.568 387.09 -310.568 22.9023 -31.2375 387.09 -31.2375 -772.002 GPRESSURE: 43334500 -457.626 -314.654 194.121 -211.419 -185.75 -58.0353 144.812 -45.1047 -593.675 PRESSAVG: 43334500 43.2776 -20.368 63.0673 -20.368 -40.2398 -18.2445 63.0673 -18.2445 8.34901 GPRESSAVG: 43334500 44.0783 -19.1555 63.168 -20.5115 -38.7782 -18.5265 62.6857 -17.5863 7.7916 TIMING: 43334500 CPU: 44970.9, 0.00967437/step Wall: 44970.9, 0.00967437/step, 17.9124 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43334500 1861.4970 10365.4402 6937.8715 92.4736 -81240.6157 377.6097 0.0000 0.0000 24363.7254 -37241.9982 309.6174 -61605.7237 -37060.4242 308.1415 -440.4929 -412.3502 350300.6327 3.7956 4.3639 PRESSURE: 43335000 -412.096 -284.047 185.337 -284.047 -338.616 296.407 185.337 296.407 49.3549 GPRESSURE: 43335000 -356.5 -244.624 216.605 -374.523 -384.308 235.568 84.044 258.196 95.819 PRESSAVG: 43335000 34.4717 2.11806 84.1499 2.11806 7.07393 64.2273 84.1499 64.2273 -15.7645 GPRESSAVG: 43335000 33.7526 2.77918 82.8245 3.07577 9.91265 65.5489 85.212 63.9616 -16.2775 TIMING: 43335000 CPU: 44975.7, 0.00960794/step Wall: 44975.7, 0.00960795/step, 17.788 hours remaining, 3939.058594 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: 43335000 1900.8433 10416.9157 6878.6709 93.1139 -81482.8040 693.2968 0.0000 0.0000 24189.1812 -37310.7821 307.3993 -61499.9633 -37133.8183 308.1434 -233.7858 -214.9962 350014.8326 8.5937 9.1292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43335000 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 LDB: ============= START OF LOAD BALANCING ============== 44980.8 LDB: ============== END OF LOAD BALANCING =============== 44980.8 LDB: =============== DONE WITH MIGRATION ================ 44980.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44981.2 LDB: Largest compute 77 load 0.042487 is 12.9% of average load 0.329300 LDB: Average compute 0.012418 is 3.8% of average load 0.329300 LDB: TIME 44981.2 LOAD: AVG 0.3293 MAX 0.36206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44981.2 LOAD: AVG 0.3293 MAX 0.36206 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44981.2 LOAD: AVG 0.3293 MAX 0.348354 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44981.2 LDB: =============== DONE WITH MIGRATION ================ 44981.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43335500 -383.988 171.665 550.91 171.665 -299.077 -142.214 550.91 -142.214 93.8701 GPRESSURE: 43335500 -310.415 56.7837 563.238 157.693 -299.71 92.0775 401.03 -39.3004 161.58 PRESSAVG: 43335500 31.5667 22.8392 -30.757 22.8392 -74.7713 -3.10977 -30.757 -3.10977 5.04031 GPRESSAVG: 43335500 32.1928 19.6489 -30.6175 23.1917 -74.2991 -4.12804 -29.8511 -3.08725 4.03931 TIMING: 43335500 CPU: 44980.5, 0.00969487/step Wall: 44980.5, 0.00969487/step, 17.9476 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43335500 1990.2352 10435.7771 6958.3186 83.1050 -81705.8384 813.3203 0.0000 0.0000 24392.9177 -37032.1646 309.9884 -61425.0823 -36851.6303 309.0865 -196.3984 -149.5150 350451.8092 -12.7214 -12.6890 PRESSURE: 43336000 -54.2415 339.981 29.2517 339.981 -105.747 10.6111 29.2517 10.6111 -156.263 GPRESSURE: 43336000 79.1711 299.311 194.863 243.245 -210.806 24.1847 103.57 -25.3048 -93.6982 PRESSAVG: 43336000 7.36754 -41.4997 73.3112 -41.4997 -26.529 -10.725 73.3112 -10.725 3.65461 GPRESSAVG: 43336000 8.33748 -39.6117 74.4925 -42.2961 -25.7357 -10.9343 73.519 -8.38995 3.63918 TIMING: 43336000 CPU: 44985.4, 0.00967937/step Wall: 44985.4, 0.00967937/step, 17.9176 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43336000 1904.9846 10451.0433 6953.4802 84.6148 -81550.0162 712.5056 0.0000 0.0000 24308.5798 -37134.8079 308.9166 -61443.3877 -36964.4432 310.5529 -105.4171 -75.1112 350434.6456 -5.1690 -4.5863 PRESSURE: 43336500 -351.897 -72.4446 271.623 -72.4446 -72.0089 91.5551 271.623 91.5551 -337.327 GPRESSURE: 43336500 -346.162 18.8685 308.26 -77.1859 -172.548 146.195 251.922 219.93 -230.765 PRESSAVG: 43336500 31.4227 33.0042 17.2094 33.0042 0.715472 -31.0837 17.2094 -31.0837 12.5524 GPRESSAVG: 43336500 32.4493 32.9788 16.0952 33.7824 -0.736268 -30.5426 16.1035 -32.6184 11.9222 TIMING: 43336500 CPU: 44990.2, 0.00960827/step Wall: 44990.2, 0.00960827/step, 17.7846 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43336500 1921.6082 10356.7883 6916.6763 86.5030 -81332.5773 494.7316 0.0000 0.0000 24339.2034 -37217.0664 309.3058 -61556.2698 -37051.0908 309.4939 -253.7440 -249.8250 349331.9343 14.8968 14.5451 LDB: ============= START OF LOAD BALANCING ============== 44996.2 LDB: ============== END OF LOAD BALANCING =============== 44996.2 LDB: =============== DONE WITH MIGRATION ================ 44996.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44996.6 LDB: Largest compute 2557 load 0.041361 is 12.5% of average load 0.329978 LDB: Average compute 0.012461 is 3.8% of average load 0.329978 LDB: TIME 44996.6 LOAD: AVG 0.329978 MAX 0.350513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 44996.6 LOAD: AVG 0.329978 MAX 0.350513 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 44996.6 LOAD: AVG 0.329978 MAX 0.349153 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 44996.6 LDB: =============== DONE WITH MIGRATION ================ 44996.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43337000 -79.3407 -261.558 245.243 -261.558 -542.827 -248.581 245.243 -248.581 -34.65 GPRESSURE: 43337000 -57.2391 -274.084 187.683 -102.241 -406.166 -287.016 315.443 -152.999 -93.6847 PRESSAVG: 43337000 -41.6309 26.1807 59.4026 26.1807 -23.8575 -23.9861 59.4026 -23.9861 -7.79419 GPRESSAVG: 43337000 -41.9301 25.9807 56.5543 26.0647 -23.2145 -23.4993 59.1737 -21.7508 -6.77541 TIMING: 43337000 CPU: 44995, 0.00970189/step Wall: 44995, 0.00970188/step, 17.9566 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43337000 1861.0421 10486.9809 6897.0710 91.2671 -81254.8808 554.7062 0.0000 0.0000 24311.9679 -37051.8457 308.9597 -61363.8135 -36858.8715 309.2414 -218.9392 -185.6966 349669.2296 -24.4275 -23.9734 PRESSURE: 43337500 173.357 -153.678 -193.242 -153.678 -686.191 101.782 -193.242 101.782 189.528 GPRESSURE: 43337500 147.867 -163.74 -257.031 -166.037 -614.705 121.968 -297.495 58.3335 239.568 PRESSAVG: 43337500 6.96923 22.4979 22.5822 22.4979 -9.51411 -20.4529 22.5822 -20.4529 24.8356 GPRESSAVG: 43337500 8.39056 21.7771 23.5095 23.2743 -9.05613 -19.9757 22.3985 -21.9689 25.3971 TIMING: 43337500 CPU: 44999.8, 0.00962284/step Wall: 44999.8, 0.00962284/step, 17.8089 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43337500 1882.2098 10530.5214 6928.1884 87.4045 -81357.4730 668.5122 0.0000 0.0000 24420.1115 -36840.5252 310.3340 -61260.6367 -36673.1406 310.8916 -107.7684 -75.7563 351077.0559 7.4302 8.2439 PRESSURE: 43338000 13.5585 -55.6156 50.4954 -55.6156 -237.851 59.9898 50.4954 59.9898 208.01 GPRESSURE: 43338000 -1.68483 -35.057 151.651 -85.6242 -182.344 -4.08618 108.994 -132.737 234.012 PRESSAVG: 43338000 4.47178 11.2162 42.7676 11.2162 -5.36471 -20.4333 42.7676 -20.4333 10.084 GPRESSAVG: 43338000 4.26195 8.46158 41.9246 12.8633 -3.94624 -20.4217 42.3817 -23.1457 9.48122 TIMING: 43338000 CPU: 45004.6, 0.00963915/step Wall: 45004.6, 0.00963915/step, 17.8378 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43338000 1932.1851 10544.1422 6899.2488 92.7457 -81224.3922 755.9691 0.0000 0.0000 24695.9562 -36304.1450 313.8394 -61000.1013 -36129.6820 312.1926 -5.4275 16.6611 350908.1724 3.0637 3.2656 PRESSURE: 43338500 252.727 -12.3208 413.544 -12.3208 -153.913 -309.32 413.544 -309.32 187.926 GPRESSURE: 43338500 80.9123 -133.445 294.978 -121.805 41.9329 -264.122 286.439 -302.936 177.316 PRESSAVG: 43338500 -23.1202 -0.40865 27.6973 -0.40865 20.961 -36.3159 27.6973 -36.3159 12.9473 GPRESSAVG: 43338500 -22.0431 0.00737583 28.6611 -3.44383 21.3402 -35.7057 27.8203 -35.1035 11.9791 TIMING: 43338500 CPU: 45009.5, 0.00961565/step Wall: 45009.5, 0.00961565/step, 17.793 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43338500 1937.0172 10578.2108 6944.1882 78.3196 -81232.4736 585.3669 0.0000 0.0000 24502.1603 -36607.2106 311.3766 -61109.3709 -36436.6162 312.7239 95.5800 100.0538 351420.3965 3.5960 3.7587 LDB: ============= START OF LOAD BALANCING ============== 45011.6 LDB: ============== END OF LOAD BALANCING =============== 45011.6 LDB: =============== DONE WITH MIGRATION ================ 45011.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45012 LDB: Largest compute 112 load 0.040915 is 12.4% of average load 0.329009 LDB: Average compute 0.012389 is 3.8% of average load 0.329009 LDB: TIME 45012 LOAD: AVG 0.329009 MAX 0.362443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45012 LOAD: AVG 0.329009 MAX 0.362443 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45012 LOAD: AVG 0.329009 MAX 0.348523 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45012 LDB: =============== DONE WITH MIGRATION ================ 45012 Info: useSync: 1 useProxySync: 0 PRESSURE: 43339000 -118.687 -253.362 419.836 -253.362 320.899 262.695 419.836 262.695 -516.86 GPRESSURE: 43339000 -94.3168 -323.665 258.354 -268.627 310.885 268.257 460.9 20.3156 -480.661 PRESSAVG: 43339000 -36.5556 2.92147 4.88785 2.92147 34.1248 -68.0132 4.88785 -68.0132 -3.78987 GPRESSAVG: 43339000 -37.0304 1.1716 6.05362 2.59669 33.8048 -69.6168 4.69008 -66.4891 -3.34417 TIMING: 43339000 CPU: 45014.3, 0.00963386/step Wall: 45014.3, 0.00963386/step, 17.8253 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43339000 1952.4351 10517.6949 6953.1351 98.9072 -81480.9443 806.3258 0.0000 0.0000 24693.2038 -36459.2425 313.8044 -61152.4462 -36277.8416 312.2997 -104.8827 -88.0310 350773.2803 -2.0735 -2.1899 PRESSURE: 43339500 -160.001 346.346 -41.3616 346.346 32.0804 -52.4116 -41.3616 -52.4116 -341.781 GPRESSURE: 43339500 -184.223 231.818 15.3715 252.196 157.118 -0.946835 -60.3815 178.269 -376.902 PRESSAVG: 43339500 -14.0994 17.2704 23.8008 17.2704 44.4672 3.28899 23.8008 3.28899 17.2036 GPRESSAVG: 43339500 -14.3109 19.5158 24.4606 15.5827 45.1423 2.6948 22.8077 4.08607 18.3641 TIMING: 43339500 CPU: 45019.1, 0.00961037/step Wall: 45019.1, 0.00961037/step, 17.7805 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43339500 1919.5867 10498.3769 6899.8559 105.0293 -81371.4749 662.8890 0.0000 0.0000 24760.8990 -36524.8380 314.6647 -61285.7371 -36340.3928 312.3368 -156.5674 -134.6688 350640.4450 15.8571 16.3985 WRITING COORDINATES TO DCD FILE AT STEP 43340000 WRITING COORDINATES TO RESTART FILE AT STEP 43340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43340000 -78.9347 -167.685 -224.85 -167.685 3.69313 -300.702 -224.85 -300.702 -224.41 GPRESSURE: 43340000 -99.4922 -173.359 -229.81 -256.716 53.4549 -250.113 -250.955 -249.805 -190.614 PRESSAVG: 43340000 -0.316529 45.8232 0.0403907 45.8232 38.0877 -33.1372 0.0403907 -33.1372 36.1421 GPRESSAVG: 43340000 -0.611301 47.413 0.447507 46.1169 39.5075 -34.2322 -0.00952388 -32.7687 32.4675 TIMING: 43340000 CPU: 45023.9, 0.00959339/step Wall: 45023.9, 0.00959339/step, 17.7478 hours remaining, 3939.058594 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: 43340000 1922.7093 10523.2863 6920.9845 93.3147 -81315.5722 818.8623 0.0000 0.0000 24634.1410 -36402.2742 313.0539 -61036.4151 -36220.8590 312.9249 -99.8838 -78.8838 352938.2786 24.6378 23.7879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43340000 WRITING VELOCITIES TO RESTART FILE AT STEP 43340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 45027 LDB: ============== END OF LOAD BALANCING =============== 45027 LDB: =============== DONE WITH MIGRATION ================ 45027 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45027.4 LDB: Largest compute 2464 load 0.041748 is 12.7% of average load 0.328358 LDB: Average compute 0.012351 is 3.8% of average load 0.328358 LDB: TIME 45027.4 LOAD: AVG 0.328358 MAX 0.352453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45027.4 LOAD: AVG 0.328358 MAX 0.352453 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45027.4 LOAD: AVG 0.328358 MAX 0.347213 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45027.4 LDB: =============== DONE WITH MIGRATION ================ 45027.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43340500 181.925 -67.4291 -293.508 -67.4291 183.775 -40.3829 -293.508 -40.3829 488.377 GPRESSURE: 43340500 61.1581 44.7607 -182.332 -39.9467 365.621 -165.279 -120.379 -128.838 486.103 PRESSAVG: 43340500 -16.5143 15.1474 -33.627 15.1474 -12.0919 3.48692 -33.627 3.48692 -13.8244 GPRESSAVG: 43340500 -16.9963 15.0517 -34.77 14.6409 -12.001 4.94416 -33.184 3.91985 -12.6777 TIMING: 43340500 CPU: 45028.7, 0.00960576/step Wall: 45028.7, 0.00960576/step, 17.7693 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43340500 1933.9854 10445.2087 6954.4695 102.4285 -81145.3651 577.2598 0.0000 0.0000 24347.0250 -36784.9882 309.4052 -61132.0132 -36612.6193 312.1379 284.6923 304.2941 351445.8688 -14.1436 -13.8917 PRESSURE: 43341000 -161.676 -59.27 -46.6128 -59.27 21.1379 -76.4388 -46.6128 -76.4388 -417.301 GPRESSURE: 43341000 -273.039 -183.864 81.1449 -136.372 -29.3926 -110.327 -237.162 -113.318 -142.762 PRESSAVG: 43341000 57.8268 -22.8342 -76.7671 -22.8342 -52.0083 -23.6171 -76.7671 -23.6171 60.6155 GPRESSAVG: 43341000 58.2897 -23.1642 -76.0424 -21.8421 -53.2435 -23.1324 -76.0401 -23.9166 61.4415 TIMING: 43341000 CPU: 45033.5, 0.00957164/step Wall: 45033.5, 0.00957164/step, 17.7049 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43341000 1907.0548 10498.0441 6909.9821 82.0278 -81200.0805 599.2926 0.0000 0.0000 24504.0467 -36699.6324 311.4006 -61203.6791 -36514.8666 311.8878 -185.9462 -148.3977 351972.8827 22.1446 22.1625 PRESSURE: 43341500 -749.271 196.054 2.14871 196.054 496.135 295.231 2.14871 295.231 -444.484 GPRESSURE: 43341500 -773 70.4583 98.9492 275.411 394.708 335.658 118.793 300.048 -271.007 PRESSAVG: 43341500 30.1615 -12.9051 -8.25589 -12.9051 12.4908 -20.9929 -8.25589 -20.9929 20.9681 GPRESSAVG: 43341500 30.483 -14.1358 -8.86017 -13.2952 11.1388 -17.922 -10.3107 -21.7029 20.5234 TIMING: 43341500 CPU: 45038.3, 0.00958268/step Wall: 45038.3, 0.00958268/step, 17.724 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43341500 1909.2033 10391.2956 6899.7538 94.7193 -81317.1878 638.9308 0.0000 0.0000 24661.2339 -36722.0510 313.3982 -61383.2849 -36532.8759 311.3274 -232.5401 -216.4332 351215.8142 21.2068 20.7150 LDB: ============= START OF LOAD BALANCING ============== 45042.4 LDB: ============== END OF LOAD BALANCING =============== 45042.4 LDB: =============== DONE WITH MIGRATION ================ 45042.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45042.7 LDB: Largest compute 107 load 0.044681 is 13.6% of average load 0.328785 LDB: Average compute 0.012450 is 3.8% of average load 0.328785 LDB: TIME 45042.8 LOAD: AVG 0.328785 MAX 0.36293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45042.8 LOAD: AVG 0.328785 MAX 0.36293 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45042.8 LOAD: AVG 0.328785 MAX 0.348261 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45042.8 LDB: =============== DONE WITH MIGRATION ================ 45042.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43342000 -233.518 -12.107 -108.192 -12.107 -255.724 6.61353 -108.192 6.61353 4.39639 GPRESSURE: 43342000 -231.969 -102.354 -169.292 47.4718 -348.412 39.3466 -120.29 -127.789 79.9139 PRESSAVG: 43342000 -13.9994 45.7323 26.0306 45.7323 11.1131 -33.4858 26.0306 -33.4858 19.0633 GPRESSAVG: 43342000 -13.7345 47.9655 26.2981 45.3411 10.462 -34.1761 25.0443 -33.2677 17.0646 TIMING: 43342000 CPU: 45043, 0.0095693/step Wall: 45043, 0.0095693/step, 17.6979 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43342000 1956.0428 10439.3657 6919.2416 97.8402 -81083.1815 409.9629 0.0000 0.0000 24449.4790 -36811.2493 310.7072 -61260.7283 -36632.3773 311.2464 -161.6152 -166.8224 350371.5478 5.3923 4.5973 PRESSURE: 43342500 156.415 260.602 93.0059 260.602 -93.4238 34.4576 93.0059 34.4576 549.62 GPRESSURE: 43342500 206.064 292.492 149.017 341.655 44.3873 82.4973 42.9635 247.73 467.528 PRESSAVG: 43342500 -1.98923 -8.44241 52.4048 -8.44241 10.4732 -10.635 52.4048 -10.635 18.352 GPRESSAVG: 43342500 -2.78187 -9.88153 51.5776 -7.2215 9.77332 -11.7115 53.1753 -10.1633 17.0239 TIMING: 43342500 CPU: 45047.8, 0.00956953/step Wall: 45047.8, 0.00956953/step, 17.697 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43342500 1872.5296 10395.2784 6901.4650 82.8421 -81170.8111 620.0716 0.0000 0.0000 24514.4538 -36784.1706 311.5329 -61298.6243 -36614.7418 311.1288 204.2037 239.3261 350482.8760 8.9453 8.0051 PRESSURE: 43343000 -8.81001 -78.8144 396.803 -78.8144 231.15 80.7113 396.803 80.7113 -17.6822 GPRESSURE: 43343000 26.9543 110.107 346.522 -309.606 111.965 216.368 418.925 67.3362 94.4621 PRESSAVG: 43343000 25.3892 -6.35637 8.19636 -6.35637 -71.8196 40.7514 8.19636 40.7514 1.39827 GPRESSAVG: 43343000 25.0936 -4.45419 8.39133 -7.28154 -72.2668 40.5512 8.30914 41.104 0.685535 TIMING: 43343000 CPU: 45052.6, 0.00961022/step Wall: 45052.6, 0.00961022/step, 17.7709 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43343000 1929.0912 10452.4223 6967.1094 105.8772 -81669.2645 745.3832 0.0000 0.0000 24419.2901 -37050.0911 310.3235 -61469.3812 -36872.4435 309.4055 68.2193 77.7938 350512.7451 -15.0107 -15.4959 LDB: ============= START OF LOAD BALANCING ============== 45057.7 LDB: ============== END OF LOAD BALANCING =============== 45057.7 LDB: =============== DONE WITH MIGRATION ================ 45057.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45058.1 LDB: Largest compute 2523 load 0.039599 is 12.0% of average load 0.330581 LDB: Average compute 0.012462 is 3.8% of average load 0.330581 LDB: TIME 45058.1 LOAD: AVG 0.330581 MAX 0.350924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45058.1 LOAD: AVG 0.330581 MAX 0.350924 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45058.1 LOAD: AVG 0.330581 MAX 0.350248 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45058.1 LDB: =============== DONE WITH MIGRATION ================ 45058.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43343500 64.5007 174.469 149.729 174.469 -465.363 -263.565 149.729 -263.565 -498.074 GPRESSURE: 43343500 -13.4323 203.998 203.518 212.651 -432.302 -285.348 77.0283 -144.598 -481.662 PRESSAVG: 43343500 72.9535 -48.7336 -1.87645 -48.7336 -23.1749 -31.5265 -1.87645 -31.5265 7.71528 GPRESSAVG: 43343500 74.5831 -49.93 -0.618769 -48.2401 -23.2472 -31.6927 -1.38355 -31.3686 6.86982 TIMING: 43343500 CPU: 45057.5, 0.00965278/step Wall: 45057.5, 0.00965278/step, 17.8483 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43343500 1890.3235 10424.4632 6879.7004 91.2518 -81471.8630 495.3612 0.0000 0.0000 24185.4968 -37505.2663 307.3524 -61690.7631 -37326.8792 308.1519 -299.6454 -309.1320 350961.6687 19.1646 19.4019 PRESSURE: 43344000 -187.365 -14.5829 535.066 -14.5829 -33.6872 -342.319 535.066 -342.319 78.0335 GPRESSURE: 43344000 -76.1212 -218.136 444.914 -66.7549 21.4479 -142.948 405.079 -27.7942 -70.2999 PRESSAVG: 43344000 17.7728 -7.51028 18.7243 -7.51028 -18.0457 11.8106 18.7243 11.8106 0.182355 GPRESSAVG: 43344000 18.0419 -6.9131 18.9997 -5.36804 -18.0632 13.0268 17.9743 8.44666 -0.161901 TIMING: 43344000 CPU: 45062.3, 0.00961194/step Wall: 45062.3, 0.00961194/step, 17.7714 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43344000 1891.4907 10352.7347 6894.6531 99.3659 -81558.4377 822.9652 0.0000 0.0000 24192.3801 -37304.8480 307.4399 -61497.2281 -37134.5201 308.0462 -47.6728 -41.6577 350469.4023 -0.0302 -0.0611 PRESSURE: 43344500 345.6 -144.94 209.591 -144.94 54.7141 -274.303 209.591 -274.303 -162.941 GPRESSURE: 43344500 245.092 -240.995 5.90486 -95.2689 22.4699 -286.738 135.824 -194.533 59.6667 PRESSAVG: 43344500 -4.36529 23.3874 -28.6699 23.3874 -54.6792 -45.5733 -28.6699 -45.5733 -1.88022 GPRESSAVG: 43344500 -4.81679 25.0443 -27.4728 22.393 -55.8164 -45.6373 -28.0172 -44.9578 -1.92043 TIMING: 43344500 CPU: 45067.1, 0.00963449/step Wall: 45067.1, 0.0096345/step, 17.8118 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43344500 1902.2169 10520.4212 6947.5740 90.5879 -81356.7758 728.9822 0.0000 0.0000 24196.5024 -36970.4912 307.4923 -61166.9936 -36803.8953 309.2801 79.1244 109.0762 351075.2090 -20.3083 -20.8512 LDB: ============= START OF LOAD BALANCING ============== 45073.1 LDB: ============== END OF LOAD BALANCING =============== 45073.1 LDB: =============== DONE WITH MIGRATION ================ 45073.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45073.5 LDB: Largest compute 2570 load 0.039524 is 12.0% of average load 0.330683 LDB: Average compute 0.012476 is 3.8% of average load 0.330683 LDB: TIME 45073.5 LOAD: AVG 0.330683 MAX 0.354176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45073.5 LOAD: AVG 0.330683 MAX 0.354176 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45073.5 LOAD: AVG 0.330683 MAX 0.349533 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45073.5 LDB: =============== DONE WITH MIGRATION ================ 45073.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43345000 WRITING COORDINATES TO RESTART FILE AT STEP 43345000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43345000 43.1732 144.393 73.6726 144.393 -316.027 -260.113 73.6726 -260.113 -303.854 GPRESSURE: 43345000 -36.2009 22.3783 25.0575 140.381 -202.861 -372.083 217.468 -75.8293 -351.575 PRESSAVG: 43345000 14.751 33.5986 -10.1253 33.5986 5.78905 2.54979 -10.1253 2.54979 31.299 GPRESSAVG: 43345000 16.3729 31.1855 -9.90017 34.9617 5.07871 1.73335 -10.6284 2.36523 29.177 TIMING: 43345000 CPU: 45071.9, 0.00965309/step Wall: 45071.9, 0.00965309/step, 17.8448 hours remaining, 3939.058594 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: 43345000 1921.9201 10455.8954 6886.2401 85.1170 -81642.8918 679.1138 0.0000 0.0000 24532.7132 -37081.8923 311.7649 -61614.6055 -36902.5827 310.4052 -192.2359 -196.8791 350604.0284 17.2797 16.8762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43345000 WRITING VELOCITIES TO RESTART FILE AT STEP 43345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43345500 -837.158 350.43 -278.283 350.43 43.3596 31.5295 -278.283 31.5295 -605.844 GPRESSURE: 43345500 -599.228 266.888 -250.165 417.813 -67.8065 -77.4792 -205.953 120.856 -617.62 PRESSAVG: 43345500 64.9541 -3.45044 18.2531 -3.45044 17.1961 -27.4308 18.2531 -27.4308 -9.73083 GPRESSAVG: 43345500 64.0561 -4.4214 16.723 -3.59178 15.5932 -29.9972 17.3692 -29.3085 -10.4438 TIMING: 43345500 CPU: 45076.7, 0.00965706/step Wall: 45076.7, 0.00965706/step, 17.8508 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43345500 1886.8211 10565.3128 6855.1141 98.1575 -81308.6612 430.2653 0.0000 0.0000 24372.2057 -37100.7848 309.7252 -61472.9905 -36917.7778 310.4844 -466.5474 -428.2181 350500.0497 24.1398 23.0685 PRESSURE: 43346000 -97.4457 65.0589 -337.166 65.0589 -175.856 442.905 -337.166 442.905 209.494 GPRESSURE: 43346000 -86.6216 -56.5317 -364.39 134.633 -109.715 585.703 -291.132 221.923 259.899 PRESSAVG: 43346000 39.2295 5.08336 23.5243 5.08336 -81.2461 0.0281619 23.5243 0.028162 -13.0063 GPRESSAVG: 43346000 38.4716 4.92477 23.5807 6.80182 -80.4796 -0.834247 23.8887 -1.42472 -13.2026 TIMING: 43346000 CPU: 45081.6, 0.00971098/step Wall: 45081.6, 0.00971098/step, 17.9491 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43346000 1878.6448 10406.2809 6808.5290 90.6254 -81445.9980 562.1780 0.0000 0.0000 24698.4177 -37001.3221 313.8707 -61699.7398 -36823.9757 310.1224 -21.2692 21.1874 351002.4602 -18.3409 -18.4036 PRESSURE: 43346500 230.002 -244.92 230.683 -244.92 462.551 -207.488 230.683 -207.488 -53.1676 GPRESSURE: 43346500 236.017 -298.927 281.258 -189.991 421.991 -131.75 279.451 -328.036 28.4388 PRESSAVG: 43346500 18.9556 -18.5794 17.5899 -18.5794 -42.4084 -30.3474 17.5899 -30.3474 1.30633 GPRESSAVG: 43346500 20.2092 -17.6607 16.9881 -20.3186 -42.807 -31.6801 20.1598 -29.9567 1.99251 TIMING: 43346500 CPU: 45086.4, 0.00963849/step Wall: 45086.4, 0.00963849/step, 17.8138 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43346500 1924.1699 10534.1494 6875.0482 87.8512 -81396.7236 776.3835 0.0000 0.0000 24438.3623 -36760.7590 310.5659 -61199.1213 -36584.3719 311.4730 213.1285 228.8158 351975.8837 -7.3821 -6.8684 LDB: ============= START OF LOAD BALANCING ============== 45088.6 LDB: ============== END OF LOAD BALANCING =============== 45088.6 LDB: =============== DONE WITH MIGRATION ================ 45088.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45089 LDB: Largest compute 107 load 0.040991 is 12.5% of average load 0.329062 LDB: Average compute 0.012412 is 3.8% of average load 0.329062 LDB: TIME 45089 LOAD: AVG 0.329062 MAX 0.353912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45089 LOAD: AVG 0.329062 MAX 0.353912 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45089 LOAD: AVG 0.329062 MAX 0.347388 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45089 LDB: =============== DONE WITH MIGRATION ================ 45089 Info: useSync: 1 useProxySync: 0 PRESSURE: 43347000 107.783 48.786 -465.268 48.786 151.343 -38.5083 -465.268 -38.5083 372.917 GPRESSURE: 43347000 220.047 44.1851 -376.513 130.547 204.315 13.032 -418.67 63.1408 253.287 PRESSAVG: 43347000 -75.0646 -18.809 49.0341 -18.809 74.1979 -29.7659 49.0341 -29.7659 2.30943 GPRESSAVG: 43347000 -74.7125 -19.0275 48.9785 -16.6022 74.5379 -29.3109 49.4212 -32.2955 1.58959 TIMING: 43347000 CPU: 45091.2, 0.00965262/step Wall: 45091.2, 0.00965262/step, 17.8386 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43347000 1965.7935 10465.5097 6859.9835 96.9589 -81226.6052 605.0513 0.0000 0.0000 24631.6297 -36601.6787 313.0220 -61233.3083 -36416.4896 312.1408 210.6810 225.8826 351629.9226 0.4809 0.4717 PRESSURE: 43347500 -649.543 244.838 101.014 244.838 -694.048 -17.6981 101.014 -17.6981 279.683 GPRESSURE: 43347500 -599.802 123.159 234.546 173.145 -688.347 -116.926 144.415 -174.008 176.432 PRESSAVG: 43347500 -5.24367 -33.4833 59.8604 -33.4833 17.9233 -42.2419 59.8604 -42.2419 -8.95767 GPRESSAVG: 43347500 -5.71024 -37.0858 59.5331 -35.3833 17.0373 -43.901 61.0629 -41.3468 -7.25224 TIMING: 43347500 CPU: 45096.1, 0.00967856/step Wall: 45096.1, 0.00967856/step, 17.8852 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43347500 1866.8532 10470.3797 6919.9868 101.8658 -81169.7577 598.3305 0.0000 0.0000 24345.5777 -36866.7640 309.3868 -61212.3418 -36689.9948 311.0746 -354.6359 -370.5721 350737.0415 1.2406 1.3583 PRESSURE: 43348000 46.9291 -188.179 -28.0175 -188.179 396.411 -34.5966 -28.0175 -34.5966 -248.867 GPRESSURE: 43348000 177.756 -24.0262 -41.1636 -103.632 347.246 -202.546 -180.105 -148.704 -187.611 PRESSAVG: 43348000 13.9044 24.005 57.549 24.005 -51.1722 -29.9526 57.549 -29.9526 23.3666 GPRESSAVG: 43348000 13.6208 26.4898 56.3336 25.1908 -51.263 -31.2044 56.0293 -31.6137 23.9509 TIMING: 43348000 CPU: 45100.9, 0.00962683/step Wall: 45100.9, 0.00962682/step, 17.7882 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43348000 1930.5484 10283.4208 6888.3682 81.5626 -81397.6762 728.7202 0.0000 0.0000 24360.7618 -37124.2940 309.5797 -61485.0559 -36954.4876 309.6994 64.8244 112.4634 351070.2540 -4.6337 -4.5638 LDB: ============= START OF LOAD BALANCING ============== 45104 LDB: ============== END OF LOAD BALANCING =============== 45104 LDB: =============== DONE WITH MIGRATION ================ 45104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45104.4 LDB: Largest compute 188 load 0.042592 is 13.0% of average load 0.328829 LDB: Average compute 0.012444 is 3.8% of average load 0.328829 LDB: TIME 45104.4 LOAD: AVG 0.328829 MAX 0.352775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45104.4 LOAD: AVG 0.328829 MAX 0.352775 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45104.4 LOAD: AVG 0.328829 MAX 0.348292 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45104.4 LDB: =============== DONE WITH MIGRATION ================ 45104.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43348500 65.3459 -139.092 102.303 -139.092 132.977 -69.4149 102.303 -69.4149 201.109 GPRESSURE: 43348500 -128.808 -220.649 167.759 -144.95 214.005 -20.8211 137.045 -123.73 375.528 PRESSAVG: 43348500 1.30256 -15.0973 20.7565 -15.0973 0.575856 -23.3711 20.7565 -23.3711 21.528 GPRESSAVG: 43348500 0.176008 -14.0687 19.2884 -17.1713 -0.144929 -21.8017 22.9267 -22.192 20.2652 TIMING: 43348500 CPU: 45105.7, 0.00970737/step Wall: 45105.7, 0.00970737/step, 17.9357 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43348500 1892.4511 10503.4791 6903.6204 101.7052 -81614.5339 820.1105 0.0000 0.0000 24360.9527 -37032.2149 309.5822 -61393.1676 -36864.1437 310.1654 133.1437 153.5751 352002.6579 7.8021 6.7654 PRESSURE: 43349000 539.909 -277.188 -78.2802 -277.188 -39.9862 128.573 -78.2802 128.573 -25.0892 GPRESSURE: 43349000 361.248 -329.862 -70.1265 -76.7703 -1.96716 108.636 -93.2989 61.498 115.765 PRESSAVG: 43349000 -3.43423 -33.6885 6.01271 -33.6885 41.9797 40.0057 6.01271 40.0057 6.83278 GPRESSAVG: 43349000 -3.97212 -34.3161 7.15288 -31.7398 42.2871 40.2332 5.32756 39.2384 7.21114 TIMING: 43349000 CPU: 45110.5, 0.00955914/step Wall: 45110.5, 0.00955914/step, 17.6605 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43349000 1855.9295 10334.2052 6918.6285 82.8276 -81757.1591 902.7245 0.0000 0.0000 24473.9167 -37188.9271 311.0177 -61662.8438 -37010.9276 309.0098 158.2780 158.3486 351394.6628 15.1261 15.1754 PRESSURE: 43349500 -165.145 -285.856 245.026 -285.856 325.822 -134.533 245.026 -134.533 -515.018 GPRESSURE: 43349500 -262.997 -122.435 254.919 -53.1092 294.605 -49.9262 8.13746 -161.143 -340.435 PRESSAVG: 43349500 19.5413 0.611817 28.5326 0.611817 -24.7668 36.3623 28.5326 36.3623 -12.4335 GPRESSAVG: 43349500 19.2209 0.988828 27.6861 0.479819 -22.0506 36.5946 29.0408 35.6552 -12.882 TIMING: 43349500 CPU: 45115.3, 0.00962459/step Wall: 45115.3, 0.00962459/step, 17.7801 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43349500 1894.0588 10357.8074 6875.2593 82.3317 -81565.0618 627.3991 0.0000 0.0000 24409.2901 -37318.9152 310.1964 -61728.2053 -37140.1774 309.6889 -118.1139 -102.9422 351481.5625 -5.8863 -5.2372 LDB: ============= START OF LOAD BALANCING ============== 45119.4 LDB: ============== END OF LOAD BALANCING =============== 45119.4 LDB: =============== DONE WITH MIGRATION ================ 45119.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45119.8 LDB: Largest compute 142 load 0.040936 is 12.4% of average load 0.329111 LDB: Average compute 0.012472 is 3.8% of average load 0.329111 LDB: TIME 45119.8 LOAD: AVG 0.329111 MAX 0.348951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45119.8 LOAD: AVG 0.329111 MAX 0.348951 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45119.8 LOAD: AVG 0.329111 MAX 0.348045 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45119.8 LDB: =============== DONE WITH MIGRATION ================ 45119.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43350000 24.1696 175.021 -159.986 175.021 -223.699 173.452 -159.986 173.452 -110.798 GPRESSURE: 43350000 82.3656 311.276 -225.466 189.047 -245.744 33.2762 -212.674 208.398 -75.5665 PRESSAVG: 43350000 -42.2377 -21.6079 -24.7328 -21.6079 56.6651 20.7683 -24.7328 20.7683 15.1085 GPRESSAVG: 43350000 -41.687 -23.9901 -25.8559 -21.4689 58.8374 19.9397 -25.105 21.5281 13.8204 TIMING: 43350000 CPU: 45120.2, 0.00968301/step Wall: 45120.2, 0.00968301/step, 17.8867 hours remaining, 3939.058594 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: 43350000 1907.3151 10422.3042 6880.1083 92.7212 -81260.9204 552.3969 0.0000 0.0000 24333.9170 -37072.1576 309.2386 -61406.0747 -36892.3599 309.3660 -103.4424 -79.6482 350346.9480 9.8453 10.3236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43350000 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: 43350500 -420.824 85.7803 231.087 85.7803 -332.019 -187.055 231.087 -187.055 -121.896 GPRESSURE: 43350500 -295.298 216.968 240.771 138.082 -379.173 -238.593 234.698 -41.5324 -158.425 PRESSAVG: 43350500 -112.771 10.7326 -13.6111 10.7326 48.5289 -49.5436 -13.6111 -49.5436 -21.8208 GPRESSAVG: 43350500 -113.455 13.2026 -12.2573 10.2255 47.3265 -48.5503 -12.7129 -50.0157 -20.578 TIMING: 43350500 CPU: 45125, 0.00964945/step Wall: 45125, 0.00964945/step, 17.8233 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43350500 1894.6562 10461.8129 6866.4582 89.4925 -81145.9342 389.7410 0.0000 0.0000 24426.3242 -37017.4490 310.4129 -61443.7733 -36836.8742 310.6798 -291.5800 -277.6320 351396.9994 -28.6878 -28.9020 PRESSURE: 43351000 -809.62 -64.4797 234.112 -64.4797 -576.974 -161.402 234.112 -161.402 -302.766 GPRESSURE: 43351000 -660.902 16.205 183.678 15.6232 -700.274 -150.864 83.3513 -16.4301 -283.499 PRESSAVG: 43351000 -28.6875 -27.9378 59.3947 -27.9378 57.3183 -1.83724 59.3947 -1.83724 -0.274778 GPRESSAVG: 43351000 -28.2872 -28.4013 60.3304 -28.2253 55.6501 -2.21989 55.9664 -2.09866 -1.03412 TIMING: 43351000 CPU: 45129.8, 0.00962932/step Wall: 45129.8, 0.00962932/step, 17.7848 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43351000 1989.6046 10527.4936 6924.6650 94.8989 -81034.3152 463.6511 0.0000 0.0000 24461.1468 -36572.8553 310.8554 -61034.0021 -36383.8815 311.9672 -563.1199 -548.2250 350727.8108 9.4520 8.7763 LDB: ============= START OF LOAD BALANCING ============== 45134.9 LDB: ============== END OF LOAD BALANCING =============== 45134.9 LDB: =============== DONE WITH MIGRATION ================ 45134.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45135.3 LDB: Largest compute 78 load 0.043003 is 13.1% of average load 0.329386 LDB: Average compute 0.012451 is 3.8% of average load 0.329386 LDB: TIME 45135.3 LOAD: AVG 0.329386 MAX 0.353987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45135.3 LOAD: AVG 0.329386 MAX 0.353987 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45135.3 LOAD: AVG 0.329386 MAX 0.348809 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45135.3 LDB: =============== DONE WITH MIGRATION ================ 45135.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43351500 110.703 -201.655 53.9541 -201.655 247.537 -221.561 53.9541 -221.561 -46.3902 GPRESSURE: 43351500 64.8382 -214.399 76.4839 -96.3294 242.833 -264.94 -77.8104 -191.407 2.33797 PRESSAVG: 43351500 3.25541 1.96503 -68.4721 1.96503 -9.14846 1.08339 -68.4721 1.08339 17.054 GPRESSAVG: 43351500 3.05084 2.13094 -70.4691 0.952601 -8.07925 2.11759 -67.4049 1.82914 16.1889 TIMING: 43351500 CPU: 45134.6, 0.00960485/step Wall: 45134.6, 0.00960485/step, 17.7383 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43351500 1855.5621 10364.3704 6843.4401 87.9570 -81175.4225 568.0723 0.0000 0.0000 24777.7936 -36678.2270 314.8794 -61456.0206 -36486.3263 311.6780 103.9496 103.3365 350333.3429 3.7203 3.7201 PRESSURE: 43352000 -9.60974 30.4697 -138.09 30.4697 -399.742 282.863 -138.09 282.863 90.0361 GPRESSURE: 43352000 95.3229 11.4682 -71.3873 38.6945 -315.145 157.455 -33.7935 173.562 26.0722 PRESSAVG: 43352000 -1.13693 -21.2469 11.5485 -21.2469 7.21277 11.1236 11.5485 11.1236 31.6734 GPRESSAVG: 43352000 -0.962417 -20.279 10.7619 -21.648 6.50724 10.0659 11.2895 11.2855 30.4211 TIMING: 43352000 CPU: 45139.4, 0.00954951/step Wall: 45139.4, 0.00954951/step, 17.6348 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43352000 1941.9585 10472.2762 6888.7486 92.8821 -81043.2419 566.6802 0.0000 0.0000 24397.2805 -36683.4159 310.0438 -61080.6963 -36505.3055 311.7278 -106.4385 -64.5835 351966.1803 12.5831 11.9886 PRESSURE: 43352500 190.981 -178.851 -353.154 -178.851 -358.331 359.906 -353.154 359.906 329.943 GPRESSURE: 43352500 143.139 -37.8477 -245.202 -317.068 -293.448 168.607 -142.015 204.931 287.448 PRESSAVG: 43352500 31.7787 -47.2507 5.70413 -47.2507 -38.2406 -9.11963 5.70413 -9.11963 7.92926 GPRESSAVG: 43352500 32.5289 -48.066 5.06632 -48.8205 -37.5533 -8.95368 7.82135 -9.5301 8.44967 TIMING: 43352500 CPU: 45144.2, 0.00960412/step Wall: 45144.2, 0.00960412/step, 17.7343 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43352500 1922.7154 10305.5039 6924.5867 98.0907 -81540.2318 816.2125 0.0000 0.0000 24445.0391 -37028.0835 310.6507 -61473.1227 -36847.5973 310.6622 54.1978 45.7127 350214.2403 0.4891 1.1418 LDB: ============= START OF LOAD BALANCING ============== 45150.2 LDB: ============== END OF LOAD BALANCING =============== 45150.2 LDB: =============== DONE WITH MIGRATION ================ 45150.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45150.6 LDB: Largest compute 2569 load 0.043821 is 13.3% of average load 0.329083 LDB: Average compute 0.012423 is 3.8% of average load 0.329083 LDB: TIME 45150.6 LOAD: AVG 0.329083 MAX 0.362241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45150.6 LOAD: AVG 0.329083 MAX 0.362241 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45150.6 LOAD: AVG 0.329083 MAX 0.347334 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45150.6 LDB: =============== DONE WITH MIGRATION ================ 45150.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43353000 -24.8626 -142.769 -33.9018 -142.769 -207.047 -207.081 -33.9018 -207.081 -234.085 GPRESSURE: 43353000 -160.797 -367.715 -61.2774 -381.131 -65.2304 -112.583 -162.292 -184.095 -222.765 PRESSAVG: 43353000 -33.4967 -25.8242 -39.8859 -25.8242 40.467 22.1799 -39.8859 22.1799 -17.31 GPRESSAVG: 43353000 -35.1079 -24.9517 -36.9665 -25.8729 41.5411 22.766 -41.2116 21.9511 -16.1253 TIMING: 43353000 CPU: 45149, 0.00962782/step Wall: 45149, 0.00962781/step, 17.7767 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43353000 1897.3412 10497.4298 6966.3903 87.9538 -81637.3606 852.8044 0.0000 0.0000 24288.2827 -37047.1584 308.6587 -61335.4410 -36875.9631 310.1307 -155.3317 -149.5975 351381.3474 -3.4466 -3.2307 PRESSURE: 43353500 408.216 -116.376 -145.338 -116.376 -145.716 32.0876 -145.338 32.0876 22.1856 GPRESSURE: 43353500 305.587 -103.858 -20.9624 -140.916 -26.5918 32.4037 -388.822 186.48 11.9476 PRESSAVG: 43353500 -14.6292 -8.4159 -23.5969 -8.4159 36.0403 45.7298 -23.5969 45.7298 -19.5402 GPRESSAVG: 43353500 -12.936 -7.05765 -24.7913 -6.32057 35.6342 45.5158 -22.1068 46.9612 -21.7357 TIMING: 43353500 CPU: 45153.8, 0.0096335/step Wall: 45153.8, 0.0096335/step, 17.7859 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43353500 1930.4945 10541.5772 6892.6665 86.1917 -81121.4079 678.3757 0.0000 0.0000 24450.4293 -36541.6730 310.7192 -60992.1024 -36375.5883 310.2804 94.8949 96.9811 350734.7849 0.6236 0.3208 PRESSURE: 43354000 -91.2481 -546.473 123.539 -546.473 -153.449 349.97 123.539 349.97 -420.753 GPRESSURE: 43354000 -173.744 -568.807 -65.2522 -696.043 -107.928 280.786 95.6282 302.631 -354.303 PRESSAVG: 43354000 -29.8766 -38.239 -18.036 -38.239 21.1769 10.0456 -18.036 10.0456 -32.8736 GPRESSAVG: 43354000 -29.9916 -38.4372 -16.6283 -39.8933 19.98 10.0373 -18.4119 8.80715 -33.0488 TIMING: 43354000 CPU: 45158.7, 0.00967506/step Wall: 45158.7, 0.00967506/step, 17.8612 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43354000 1899.1279 10523.9932 6909.8408 84.4111 -81195.4636 415.9625 0.0000 0.0000 24396.0420 -36966.0860 310.0281 -61362.1281 -36783.0503 311.1996 -221.8165 -211.9916 351025.4639 -13.8578 -14.3535 PRESSURE: 43354500 487.867 -50.5647 -156.876 -50.5647 -285.665 307.275 -156.876 307.275 62.4044 GPRESSURE: 43354500 435.034 -67.3824 -146.839 -145.486 -235.77 313.618 -161.53 130.796 70.6398 PRESSAVG: 43354500 2.93221 -49.5637 46.3561 -49.5637 -16.5252 -59.0545 46.3561 -59.0545 -24.0231 GPRESSAVG: 43354500 4.45624 -49.1846 46.0209 -49.5751 -16.4835 -57.4583 46.7504 -59.0272 -23.1912 TIMING: 43354500 CPU: 45163.5, 0.00964467/step Wall: 45163.5, 0.00964467/step, 17.8038 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43354500 1913.5837 10493.5777 6906.4685 98.2251 -81614.2156 828.2209 0.0000 0.0000 24490.0039 -36884.1358 311.2222 -61374.1397 -36702.8687 310.7833 88.2024 89.9678 349012.5178 -12.5387 -11.7395 LDB: ============= START OF LOAD BALANCING ============== 45165.7 LDB: ============== END OF LOAD BALANCING =============== 45165.7 LDB: =============== DONE WITH MIGRATION ================ 45165.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45166.1 LDB: Largest compute 2560 load 0.042553 is 12.9% of average load 0.329848 LDB: Average compute 0.012487 is 3.8% of average load 0.329848 LDB: TIME 45166.1 LOAD: AVG 0.329848 MAX 0.355833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45166.1 LOAD: AVG 0.329848 MAX 0.355833 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45166.1 LOAD: AVG 0.329848 MAX 0.34897 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45166.1 LDB: =============== DONE WITH MIGRATION ================ 45166.1 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 67.5014 40.6677 -586.114 40.6677 -175.876 45.0117 -586.114 45.0117 -207.116 GPRESSURE: 43355000 137.522 163.117 -451.091 -59.5634 -326.946 126.654 -476.561 144.761 -159.006 PRESSAVG: 43355000 -8.11877 -8.97481 2.96372 -8.97481 -47.6914 -14.6499 2.96372 -14.6499 -15.5489 GPRESSAVG: 43355000 -9.32301 -7.24595 2.8933 -10.1094 -47.6109 -15.7234 1.57579 -15.904 -13.924 TIMING: 43355000 CPU: 45168.3, 0.0096557/step Wall: 45168.3, 0.0096557/step, 17.8228 hours remaining, 3939.058594 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: 43355000 1902.1100 10497.6319 6888.8450 88.9576 -81081.1516 346.5016 0.0000 0.0000 24319.2749 -37037.8306 309.0525 -61357.1055 -36855.6302 311.0049 -105.1636 -116.1433 350818.5535 -23.7864 -23.6193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43355000 PRESSURE: 43355500 -419.837 -257.254 170.723 -257.254 1.44456 -206.624 170.723 -206.624 -106.032 GPRESSURE: 43355500 -522.232 -155.49 251.946 -127.867 0.186674 -202.02 49.2015 -267.436 -5.1546 PRESSAVG: 43355500 78.9595 30.2188 18.9099 30.2188 -54.0944 -12.9646 18.9099 -12.9646 23.8182 GPRESSAVG: 43355500 79.0824 28.3307 17.5862 30.3164 -53.6815 -12.9702 19.2846 -12.0214 21.8501 TIMING: 43355500 CPU: 45173.1, 0.00960703/step Wall: 45173.1, 0.00960704/step, 17.7317 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43355500 1920.9214 10346.6705 6890.4124 94.3530 -81467.6571 594.5770 0.0000 0.0000 24493.6291 -37127.0937 311.2682 -61620.7227 -36938.3542 309.8804 -174.8084 -175.7334 349711.4395 16.2278 15.7504 PRESSURE: 43356000 -221.516 12.0717 77.2488 12.0717 -161.198 51.0796 77.2488 51.0796 238.739 GPRESSURE: 43356000 -65.1784 -242.494 172.298 -27.5433 -145.114 134.657 -69.484 88.6801 66.2421 PRESSAVG: 43356000 15.4765 -19.4606 27.2868 -19.4606 -7.30132 84.0523 27.2868 84.0523 -18.2494 GPRESSAVG: 43356000 15.8274 -17.1479 27.8343 -19.4438 -6.73787 87.0209 26.2463 83.1247 -17.775 TIMING: 43356000 CPU: 45177.9, 0.00958433/step Wall: 45177.9, 0.00958433/step, 17.6884 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43356000 1911.2776 10507.2300 6884.1230 97.8986 -81673.0747 736.5403 0.0000 0.0000 24694.3556 -36841.6496 313.8191 -61536.0052 -36672.9108 310.6627 -47.9916 -48.0167 350038.4830 -3.3581 -2.8951 LDB: ============= START OF LOAD BALANCING ============== 45181.1 LDB: ============== END OF LOAD BALANCING =============== 45181.1 LDB: =============== DONE WITH MIGRATION ================ 45181.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45181.5 LDB: Largest compute 107 load 0.043190 is 13.1% of average load 0.328816 LDB: Average compute 0.012459 is 3.8% of average load 0.328816 LDB: TIME 45181.5 LOAD: AVG 0.328816 MAX 0.354626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45181.5 LOAD: AVG 0.328816 MAX 0.354626 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45181.5 LOAD: AVG 0.328816 MAX 0.348294 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45181.5 LDB: =============== DONE WITH MIGRATION ================ 45181.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43356500 387.283 268.92 415.563 268.92 -252.173 -111.827 415.563 -111.827 -162.834 GPRESSURE: 43356500 407.508 397.622 519.093 207.733 -125.134 46.4412 460.13 -189.874 -149.902 PRESSAVG: 43356500 41.0266 -46.2672 15.9883 -46.2672 -13.22 -8.33666 15.9883 -8.33666 -0.158169 GPRESSAVG: 43356500 41.4445 -46.3423 17.7907 -46.9395 -12.7059 -7.75188 14.6925 -7.97361 0.570479 TIMING: 43356500 CPU: 45182.7, 0.00967926/step Wall: 45182.7, 0.00967926/step, 17.8623 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43356500 1877.0654 10462.0428 6867.3108 92.2467 -81448.2269 752.3988 0.0000 0.0000 24560.3161 -36836.8463 312.1157 -61397.1624 -36654.7677 311.3867 -9.2414 44.1573 350756.7846 9.2161 9.7697 PRESSURE: 43357000 170.094 -4.68184 157.424 -4.68184 205.519 27.2507 157.424 27.2507 -342.734 GPRESSURE: 43357000 260.404 -32.3254 68.6107 70.5945 157.219 39.1184 332.394 31.0082 -302.282 PRESSAVG: 43357000 45.0081 -11.7001 9.60281 -11.7001 -17.7807 -48.7885 9.60281 -48.7885 10.4746 GPRESSAVG: 43357000 46.8254 -11.7544 6.74298 -10.6472 -17.8942 -48.4508 9.15773 -49.3353 10.3795 TIMING: 43357000 CPU: 45187.5, 0.00960335/step Wall: 45187.5, 0.00960335/step, 17.7208 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43357000 1904.0389 10409.5631 6872.0460 81.7132 -81185.4110 571.9233 0.0000 0.0000 24419.0766 -36927.0498 310.3208 -61346.1264 -36753.3091 310.0938 10.9598 38.4471 349962.2946 12.5673 13.1036 PRESSURE: 43357500 419.585 187.844 149.865 187.844 501.803 -329.607 149.865 -329.607 -176.542 GPRESSURE: 43357500 267.466 35.4635 152.909 120.148 588.197 -520.225 116.391 -164.982 -109.154 PRESSAVG: 43357500 -8.99613 -37.0052 12.9176 -37.0052 -8.05846 -14.3553 12.9176 -14.3553 3.09032 GPRESSAVG: 43357500 -9.19728 -36.8929 13.2014 -36.9439 -8.47523 -14.5171 11.5773 -15.4751 4.06726 TIMING: 43357500 CPU: 45192.4, 0.00964429/step Wall: 45192.4, 0.00964429/step, 17.7951 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43357500 1911.1432 10364.8984 6942.3276 91.7718 -81430.1784 666.6395 0.0000 0.0000 24273.0246 -37180.3734 308.4648 -61453.3980 -37004.7806 309.5535 248.2824 248.8366 349604.3975 -4.6548 -4.5351 LDB: ============= START OF LOAD BALANCING ============== 45196.5 LDB: ============== END OF LOAD BALANCING =============== 45196.5 LDB: =============== DONE WITH MIGRATION ================ 45196.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45196.9 LDB: Largest compute 107 load 0.041083 is 12.5% of average load 0.329648 LDB: Average compute 0.012465 is 3.8% of average load 0.329648 LDB: TIME 45196.9 LOAD: AVG 0.329648 MAX 0.350872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45196.9 LOAD: AVG 0.329648 MAX 0.350872 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45196.9 LOAD: AVG 0.329648 MAX 0.349064 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45196.9 LDB: =============== DONE WITH MIGRATION ================ 45196.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43358000 301.019 -206.841 -59.5042 -206.841 247.791 -566.739 -59.5042 -566.739 -230.095 GPRESSURE: 43358000 295.413 -237.023 -197.963 -265.915 214.741 -424.082 142.892 -385.855 -170.591 PRESSAVG: 43358000 -9.22984 -31.2511 39.6392 -31.2511 0.969164 -22.0508 39.6392 -22.0508 -11.7698 GPRESSAVG: 43358000 -7.35824 -30.7496 38.8762 -33.2568 0.208134 -22.2677 39.5897 -24.8844 -12.0395 TIMING: 43358000 CPU: 45197.2, 0.00961556/step Wall: 45197.2, 0.00961556/step, 17.7407 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43358000 1832.9257 10482.7646 6937.9782 79.5865 -81644.0692 759.9909 0.0000 0.0000 24545.1911 -37005.6322 311.9235 -61550.8234 -36828.3191 309.4792 106.2384 113.1876 349853.5502 -6.6768 -6.3965 PRESSURE: 43358500 -273.971 -183.877 -175.268 -183.877 390.081 -69.3558 -175.268 -69.3558 -314.433 GPRESSURE: 43358500 -41.6981 -47.5595 -305.264 -247.354 279.55 -151.48 52.9257 85.4065 -306.805 PRESSAVG: 43358500 -47.4194 -6.47228 -75.8783 -6.47228 29.6878 -28.5931 -75.8783 -28.5931 -2.45697 GPRESSAVG: 43358500 -47.3598 -6.88107 -74.1233 -5.32473 30.85 -29.247 -75.4476 -27.0673 -1.69147 TIMING: 43358500 CPU: 45202, 0.00956693/step Wall: 45202, 0.00956693/step, 17.6497 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43358500 1896.1195 10431.2480 6876.4289 78.7942 -81545.5347 685.2004 0.0000 0.0000 24467.0306 -37110.7131 310.9302 -61577.7437 -36933.8979 309.9391 -66.1080 -22.9845 351925.4362 -6.7295 -6.0671 PRESSURE: 43359000 396.031 -29.4045 286.821 -29.4045 241.816 -213.995 286.821 -213.995 -170.609 GPRESSURE: 43359000 426.798 4.33844 317.1 31.1428 141.84 -337.019 209.521 -14.9745 0.148188 PRESSAVG: 43359000 16.7869 14.1203 -8.50701 14.1203 16.8471 -24.0517 -8.50701 -24.0517 -17.524 GPRESSAVG: 43359000 15.4329 12.9077 -8.07714 15.3076 17.3687 -25.9997 -9.34783 -25.4692 -19.2241 TIMING: 43359000 CPU: 45206.8, 0.00964237/step Wall: 45206.8, 0.00964237/step, 17.7875 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43359000 1999.4763 10391.7673 6903.0799 74.9028 -81694.5876 949.0693 0.0000 0.0000 24494.5188 -36881.7731 311.2795 -61376.2919 -36713.7696 310.6421 155.7458 189.5952 349461.5700 5.3700 4.5258 LDB: ============= START OF LOAD BALANCING ============== 45211.8 LDB: ============== END OF LOAD BALANCING =============== 45211.8 LDB: =============== DONE WITH MIGRATION ================ 45211.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45212.2 LDB: Largest compute 107 load 0.040617 is 12.3% of average load 0.330528 LDB: Average compute 0.012450 is 3.8% of average load 0.330528 LDB: TIME 45212.2 LOAD: AVG 0.330528 MAX 0.357376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45212.2 LOAD: AVG 0.330528 MAX 0.357376 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45212.2 LOAD: AVG 0.330528 MAX 0.350196 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45212.2 LDB: =============== DONE WITH MIGRATION ================ 45212.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43359500 254.886 -187.248 379.002 -187.248 -8.27779 -101.033 379.002 -101.033 -96.1714 GPRESSURE: 43359500 216.732 -348.058 306.68 -243.032 99.0494 -96.0466 491.351 -153.385 -85.8296 PRESSAVG: 43359500 -66.0667 -2.66623 -14.0635 -2.66623 60.5108 7.99767 -14.0635 7.99767 2.74741 GPRESSAVG: 43359500 -65.126 -4.31816 -14.3219 -2.34556 60.3343 8.67931 -14.6628 7.44447 4.50176 TIMING: 43359500 CPU: 45211.6, 0.00957845/step Wall: 45211.6, 0.00957845/step, 17.6683 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43359500 1878.4995 10406.5265 6853.5726 82.2998 -81225.9001 533.6026 0.0000 0.0000 24194.2872 -37277.1118 307.4642 -61471.3990 -37107.3985 310.2495 50.1455 76.6505 350672.2978 -0.9362 -0.0966 PRESSURE: 43360000 327.798 -244.381 -411.047 -244.381 -247.706 144.412 -411.047 144.412 -192.914 GPRESSURE: 43360000 169.934 -196.478 -384.027 -105.268 -107.827 146.507 -287.424 66.9564 -92.1408 PRESSAVG: 43360000 -10.7213 10.3455 20.7917 10.3455 23.9522 62.8257 20.7917 62.8257 -28.244 GPRESSAVG: 43360000 -10.1305 11.3429 19.6151 8.62018 22.0265 63.2524 19.9219 62.3492 -29.2102 TIMING: 43360000 CPU: 45216.4, 0.00961094/step Wall: 45216.4, 0.00961094/step, 17.7268 hours remaining, 3939.058594 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: 43360000 1911.3980 10361.1683 6826.0400 86.6048 -81025.7784 496.0166 0.0000 0.0000 24464.9113 -36879.6395 310.9033 -61344.5507 -36705.5694 309.4968 -37.6074 -10.0110 352453.6834 -5.0044 -5.7714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43360000 WRITING COORDINATES TO DCD FILE AT STEP 43360000 WRITING COORDINATES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43360500 -352.56 -256.666 32.5626 -256.666 -159.741 -200.027 32.5626 -200.027 -385.425 GPRESSURE: 43360500 -343.914 -30.4149 101.36 -387.441 -57.6154 -152.266 23.4547 -166.332 -452.053 PRESSAVG: 43360500 -44.932 -18.0492 9.25425 -18.0492 -26.8533 -80.686 9.25425 -80.686 -7.64123 GPRESSAVG: 43360500 -43.7595 -17.7148 11.6926 -17.4511 -27.4051 -79.348 7.60301 -81.7182 -8.52479 TIMING: 43360500 CPU: 45221.2, 0.0095886/step Wall: 45221.2, 0.0095886/step, 17.6843 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43360500 1935.6654 10401.7439 6909.4855 82.6070 -81155.8282 665.3057 0.0000 0.0000 24308.0640 -36852.9569 308.9100 -61161.0209 -36678.6259 310.8177 -299.2422 -284.5275 351095.4480 -26.4755 -26.5631 LDB: ============= START OF LOAD BALANCING ============== 45227.2 LDB: ============== END OF LOAD BALANCING =============== 45227.2 LDB: =============== DONE WITH MIGRATION ================ 45227.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45227.6 LDB: Largest compute 2466 load 0.041210 is 12.5% of average load 0.329964 LDB: Average compute 0.012456 is 3.8% of average load 0.329964 LDB: TIME 45227.6 LOAD: AVG 0.329964 MAX 0.356849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45227.6 LOAD: AVG 0.329964 MAX 0.356849 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45227.6 LOAD: AVG 0.329964 MAX 0.348807 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45227.6 LDB: =============== DONE WITH MIGRATION ================ 45227.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43361000 -531.221 277.579 179.827 277.579 -194.086 119.52 179.827 119.52 -141.463 GPRESSURE: 43361000 -500.645 341.682 237.887 243.418 -76.2739 -65.1299 -9.96692 265.911 -269.946 PRESSAVG: 43361000 -50.8093 22.1297 18.6303 22.1297 48.512 -27.3232 18.6303 -27.3232 -0.852767 GPRESSAVG: 43361000 -50.8889 22.6764 17.6341 21.1464 48.2297 -28.2895 18.5249 -27.2521 -0.775528 TIMING: 43361000 CPU: 45226, 0.0096723/step Wall: 45226, 0.0096723/step, 17.8373 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43361000 1894.7022 10529.9935 6872.0560 99.5056 -81418.0026 749.8279 0.0000 0.0000 24400.3474 -36871.5700 310.0828 -61271.9174 -36697.7383 310.4507 -288.9233 -282.2884 350957.4686 -1.0500 -1.1449 PRESSURE: 43361500 500.845 29.3838 -116.801 29.3838 309.863 21.3925 -116.801 21.3925 -218.467 GPRESSURE: 43361500 385.437 21.5867 -7.54044 -152.705 373.361 -84.875 -58.4437 43.1989 -101.282 PRESSAVG: 43361500 -57.1515 -42.1214 14.3095 -42.1214 6.60624 -17.8927 14.3095 -17.8927 7.20524 GPRESSAVG: 43361500 -57.776 -43.8393 14.7729 -42.3905 8.12043 -16.3651 13.5986 -19.4532 7.43301 TIMING: 43361500 CPU: 45230.8, 0.00956371/step Wall: 45230.8, 0.0095637/step, 17.6357 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43361500 1917.3288 10460.5554 6907.9317 87.5646 -81291.4652 516.7856 0.0000 0.0000 24248.3148 -37152.9843 308.1507 -61401.2991 -36978.1769 310.2349 197.4137 219.1722 350588.8142 -14.4467 -14.0742 PRESSURE: 43362000 -29.2559 -297.615 -93.4585 -297.615 89.3906 147.283 -93.4585 147.283 -120.902 GPRESSURE: 43362000 -37.9728 -320.589 -207.517 -346.852 102.451 285.145 44.1088 71.4621 -77.0253 PRESSAVG: 43362000 29.7527 -61.9391 -6.57527 -61.9391 7.70699 14.2708 -6.57527 14.2708 -41.646 GPRESSAVG: 43362000 30.3415 -61.3946 -7.32528 -62.8975 8.82336 14.6103 -6.18788 15.4702 -41.7237 TIMING: 43362000 CPU: 45235.6, 0.00957533/step Wall: 45235.6, 0.00957533/step, 17.6558 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43362000 1868.8435 10356.1277 6880.9209 86.6988 -81514.8687 786.3194 0.0000 0.0000 24289.6492 -37246.3091 308.6760 -61535.9583 -37070.6829 310.2097 -20.2558 -4.1825 350395.2254 -1.3954 -0.8530 PRESSURE: 43362500 363.429 -276.993 156.974 -276.993 -108.065 354.847 156.974 354.847 -71.4396 GPRESSURE: 43362500 300.675 -309.462 43.1645 -189.121 9.78095 374.218 138.978 218.61 -27.7943 PRESSAVG: 43362500 88.7565 -37.9199 -17.8654 -37.9199 -40.4652 -22.1687 -17.8654 -22.1687 4.42419 GPRESSAVG: 43362500 89.3675 -38.8095 -15.9512 -36.8423 -40.4725 -20.7851 -20.2646 -23.4879 4.8549 TIMING: 43362500 CPU: 45240.4, 0.00964724/step Wall: 45240.4, 0.00964724/step, 17.7871 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43362500 1886.8555 10399.6025 6910.1430 95.0807 -81085.2386 447.9631 0.0000 0.0000 24229.0060 -37116.5879 307.9054 -61345.5939 -36936.2996 310.3800 61.3081 94.2205 349087.1927 17.5718 17.9166 LDB: ============= START OF LOAD BALANCING ============== 45242.6 LDB: ============== END OF LOAD BALANCING =============== 45242.6 LDB: =============== DONE WITH MIGRATION ================ 45242.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45243 LDB: Largest compute 77 load 0.041203 is 12.5% of average load 0.330618 LDB: Average compute 0.012507 is 3.8% of average load 0.330618 LDB: TIME 45243 LOAD: AVG 0.330618 MAX 0.354143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45243 LOAD: AVG 0.330618 MAX 0.354143 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45243 LOAD: AVG 0.330618 MAX 0.349599 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45243 LDB: =============== DONE WITH MIGRATION ================ 45243 Info: useSync: 1 useProxySync: 0 PRESSURE: 43363000 -95.9314 7.71779 -184.313 7.71779 447.716 -258.363 -184.313 -258.363 391.172 GPRESSURE: 43363000 -3.08134 142.591 -255.377 -31.5874 417.952 -149.238 -5.26775 -368.225 359.097 PRESSAVG: 43363000 -27.4849 -82.2225 20.8977 -82.2225 21.8235 -12.6556 20.8977 -12.6556 -22.107 GPRESSAVG: 43363000 -25.42 -81.281 20.2165 -81.5127 21.7347 -12.7041 23.7693 -11.4853 -23.1852 TIMING: 43363000 CPU: 45245.2, 0.00963876/step Wall: 45245.2, 0.00963877/step, 17.7701 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43363000 1902.5693 10413.5206 6845.4555 97.7196 -81481.4954 649.5987 0.0000 0.0000 24638.2525 -36934.3790 313.1061 -61572.6315 -36759.1097 310.5518 247.6522 257.9892 349438.5336 -9.2562 -8.9568 PRESSURE: 43363500 -327.857 90.8896 93.4228 90.8896 124.364 143.77 93.4228 143.77 -236.288 GPRESSURE: 43363500 -269.366 53.7005 251.292 172.193 214.936 217.311 109.636 -127.453 -331.198 PRESSAVG: 43363500 -24.7642 -12.4563 18.2744 -12.4563 56.3916 -47.5041 18.2744 -47.5041 -7.19813 GPRESSAVG: 43363500 -26.0193 -12.5469 19.6815 -12.5677 57.2316 -47.4321 16.2998 -48.7423 -7.2001 TIMING: 43363500 CPU: 45250, 0.00961824/step Wall: 45250, 0.00961824/step, 17.731 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43363500 1927.6830 10407.6719 6891.4983 97.5353 -81547.9811 580.2054 0.0000 0.0000 24338.7522 -37304.6349 309.3000 -61643.3872 -37125.2038 310.1433 -146.5936 -128.5426 349566.8363 8.1431 8.0041 PRESSURE: 43364000 102.305 -499.712 -121.594 -499.712 -100.082 -5.8135 -121.594 -5.8135 -181.751 GPRESSURE: 43364000 69.3589 -295.91 13.3103 -387.406 72.0402 -58.4636 79.8853 -50.1723 -224.229 PRESSAVG: 43364000 -61.9532 -62.3414 -1.12002 -62.3414 36.4117 -10.3471 -1.12002 -10.3471 -12.1474 GPRESSAVG: 43364000 -63.3142 -62.8018 -2.51554 -61.9087 36.2612 -10.8421 -0.669493 -9.94763 -12.0128 TIMING: 43364000 CPU: 45254.8, 0.00963715/step Wall: 45254.8, 0.00963715/step, 17.7645 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43364000 1855.6937 10460.5001 6905.6648 94.3328 -81571.9263 760.3863 0.0000 0.0000 24342.6659 -37152.6826 309.3498 -61495.3485 -36972.1612 309.3346 -59.8429 -27.6100 352150.7368 -12.5629 -13.0220 LDB: ============= START OF LOAD BALANCING ============== 45258 LDB: ============== END OF LOAD BALANCING =============== 45258 LDB: =============== DONE WITH MIGRATION ================ 45258 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45258.4 LDB: Largest compute 2463 load 0.039629 is 12.1% of average load 0.328660 LDB: Average compute 0.012424 is 3.8% of average load 0.328660 LDB: TIME 45258.4 LOAD: AVG 0.32866 MAX 0.351452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45258.4 LOAD: AVG 0.32866 MAX 0.351452 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45258.4 LOAD: AVG 0.32866 MAX 0.348076 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45258.4 LDB: =============== DONE WITH MIGRATION ================ 45258.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43364500 -442.796 -247.203 507.884 -247.203 -362.589 -183.167 507.884 -183.167 -353.121 GPRESSURE: 43364500 -288.188 -200.499 511.007 -321.416 -324.715 -199.896 312.315 -66.9995 -435.367 PRESSAVG: 43364500 -1.95033 -34.9532 -46.6064 -34.9532 -49.6566 18.4618 -46.6064 18.4618 -15.8886 GPRESSAVG: 43364500 -2.4607 -32.8093 -47.2295 -36.2233 -48.1463 17.7887 -47.0486 17.4794 -17.6594 TIMING: 43364500 CPU: 45259.6, 0.00955758/step Wall: 45259.6, 0.00955758/step, 17.6165 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43364500 1896.7158 10539.5718 6890.5589 91.3296 -81487.5013 630.9841 0.0000 0.0000 24667.8650 -36770.4761 313.4824 -61438.3411 -36588.4614 309.7421 -386.1687 -349.4233 352186.7539 -22.4985 -22.7555 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 697.099 -237.088 111.32 -237.088 76.0948 26.7516 111.32 26.7516 -565.313 GPRESSURE: 43365000 542.206 -139.17 -59.9309 -354.174 167.159 -134.154 312.312 187.596 -430.104 PRESSAVG: 43365000 1.68721 -2.23914 34.6226 -2.23914 -25.0099 -66.0037 34.6226 -66.0037 -32.8692 GPRESSAVG: 43365000 1.95251 -2.05621 34.6212 -1.40978 -25.3158 -64.5451 31.6246 -67.0471 -31.0127 TIMING: 43365000 CPU: 45264.4, 0.00949181/step Wall: 45264.4, 0.00949181/step, 17.4939 hours remaining, 3939.058594 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: 43365000 1888.0007 10549.1755 6941.4726 79.2734 -81238.6182 652.5339 0.0000 0.0000 24628.9808 -36499.1813 312.9883 -61128.1621 -36327.0202 311.9870 69.2937 93.0870 350737.2593 -18.7306 -18.1253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43365000 PRESSURE: 43365500 40.7936 -130.075 370.366 -130.075 78.3003 -456.061 370.366 -456.061 -111.259 GPRESSURE: 43365500 156.735 -187.706 452.778 52.6457 157.194 -386.28 142.059 -411.592 -241.446 PRESSAVG: 43365500 -41.7622 1.87475 53.1976 1.87475 38.5682 -40.0675 53.1976 -40.0675 -14.8742 GPRESSAVG: 43365500 -41.4813 2.10278 51.7481 1.78227 37.8545 -42.2603 52.2594 -40.4049 -14.3425 TIMING: 43365500 CPU: 45269.1, 0.00953524/step Wall: 45269.1, 0.00953523/step, 17.5726 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43365500 1881.9641 10374.8450 6935.8275 93.7471 -81407.2242 689.7898 0.0000 0.0000 24636.4400 -36794.6107 313.0831 -61431.0507 -36611.7205 312.0291 2.6118 24.1612 351253.0035 -6.0227 -5.9898 LDB: ============= START OF LOAD BALANCING ============== 45273.2 LDB: ============== END OF LOAD BALANCING =============== 45273.2 LDB: =============== DONE WITH MIGRATION ================ 45273.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45273.6 LDB: Largest compute 78 load 0.041461 is 12.6% of average load 0.330098 LDB: Average compute 0.012471 is 3.8% of average load 0.330098 LDB: TIME 45273.6 LOAD: AVG 0.330098 MAX 0.350713 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45273.6 LOAD: AVG 0.330098 MAX 0.350713 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45273.6 LOAD: AVG 0.330098 MAX 0.347887 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45273.6 LDB: =============== DONE WITH MIGRATION ================ 45273.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43366000 331.833 -191.283 -31.5729 -191.283 5.71066 -120.188 -31.5729 -120.188 -395.153 GPRESSURE: 43366000 304.688 -310.857 -9.32201 -146.889 -11.9833 -94.3449 -3.52878 -55.4964 -365.108 PRESSAVG: 43366000 -14.2552 -0.557662 -21.4893 -0.557662 26.3421 -38.1898 -21.4893 -38.1898 -14.1945 GPRESSAVG: 43366000 -15.2421 -1.30998 -21.6315 -0.373215 24.5521 -36.0874 -19.8524 -38.4262 -14.3838 TIMING: 43366000 CPU: 45273.9, 0.00958646/step Wall: 45273.9, 0.00958646/step, 17.6657 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43366000 1918.6142 10547.9741 6861.1718 93.2239 -81571.5349 813.3491 0.0000 0.0000 24546.2621 -36790.9396 311.9371 -61337.2017 -36613.1994 311.2951 -19.2032 -24.1347 351440.9086 -0.7025 -1.6913 PRESSURE: 43366500 121.484 -24.4397 105.881 -24.4397 286.276 -88.7623 105.881 -88.7623 -532.931 GPRESSURE: 43366500 20.4432 -33.2828 171.241 -107.561 280.746 75.6447 180.211 -190.244 -391.473 PRESSAVG: 43366500 6.41036 -6.29187 -40.7413 -6.29187 -16.4447 -7.27968 -40.7413 -7.27968 -28.7463 GPRESSAVG: 43366500 6.16993 -6.71655 -41.8064 -6.95023 -17.6752 -8.42255 -39.5139 -6.38219 -27.1615 TIMING: 43366500 CPU: 45278.7, 0.00960811/step Wall: 45278.7, 0.00960811/step, 17.7043 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43366500 1885.9534 10420.8977 6914.9639 84.7573 -81505.5521 803.0062 0.0000 0.0000 24473.3103 -36922.6633 311.0100 -61395.9736 -36741.8003 310.8215 -41.7236 -30.0946 351547.7970 -12.9269 -12.8889 PRESSURE: 43367000 -339.662 -123.718 -116.679 -123.718 484.504 -139.305 -116.679 -139.305 -10.2238 GPRESSURE: 43367000 -348.41 -138.87 -109.035 -112.347 415.611 -56.0129 -87.1196 65.1114 112.048 PRESSAVG: 43367000 -7.63567 -11.2712 -21.9393 -11.2712 8.96568 -7.88355 -21.9393 -7.88355 -2.81224 GPRESSAVG: 43367000 -7.28896 -13.2664 -21.0837 -8.5887 9.19879 -7.39783 -24.2513 -5.68709 -3.49882 TIMING: 43367000 CPU: 45283.5, 0.00958569/step Wall: 45283.5, 0.00958569/step, 17.6616 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43367000 1911.6545 10572.2339 6887.0779 84.9026 -81242.9537 613.8686 0.0000 0.0000 24340.1991 -36833.0172 309.3184 -61173.2162 -36659.2425 310.5995 44.8726 59.7495 352449.6032 -0.4941 -0.5297 LDB: ============= START OF LOAD BALANCING ============== 45288.6 LDB: ============== END OF LOAD BALANCING =============== 45288.6 LDB: =============== DONE WITH MIGRATION ================ 45288.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45289 LDB: Largest compute 2558 load 0.040467 is 12.3% of average load 0.329373 LDB: Average compute 0.012448 is 3.8% of average load 0.329373 LDB: TIME 45289 LOAD: AVG 0.329373 MAX 0.352983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45289 LOAD: AVG 0.329373 MAX 0.352983 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45289 LOAD: AVG 0.329373 MAX 0.348668 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45289 LDB: =============== DONE WITH MIGRATION ================ 45289 Info: useSync: 1 useProxySync: 0 PRESSURE: 43367500 -307.763 376.658 348.621 376.658 10.8037 -390.336 348.621 -390.336 -394.649 GPRESSURE: 43367500 -118.68 371.028 267.251 413.546 -58.9564 -350.052 320.202 -262.963 -448.54 PRESSAVG: 43367500 -63.5116 -5.78086 29.1996 -5.78086 42.1508 4.7745 29.1996 4.7745 -11.9777 GPRESSAVG: 43367500 -63.3387 -3.62193 28.1069 -6.0493 40.6907 3.92255 29.9265 4.44408 -11.783 TIMING: 43367500 CPU: 45288.4, 0.00963948/step Wall: 45288.4, 0.00963948/step, 17.7594 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43367500 1874.8427 10484.0739 6920.4623 110.4917 -81371.9702 726.7694 0.0000 0.0000 24462.8233 -36792.5068 310.8767 -61255.3301 -36626.1019 309.7566 -230.5360 -208.7255 351949.5949 -11.1128 -11.4770 PRESSURE: 43368000 -108.388 -12.8651 29.5753 -12.8651 -529.183 -71.6075 29.5753 -71.6075 -146.954 GPRESSURE: 43368000 0.196581 25.312 70.327 -89.3281 -514.46 -74.5337 -24.1026 -67.8533 -183.184 PRESSAVG: 43368000 1.53033 -30.8207 19.8132 -30.8207 42.261 -49.2388 19.8132 -49.2388 25.4626 GPRESSAVG: 43368000 0.478004 -29.5518 19.4258 -31.6176 44.0912 -50.0613 17.753 -47.8052 25.2233 TIMING: 43368000 CPU: 45293.1, 0.00957346/step Wall: 45293.1, 0.00957346/step, 17.6364 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43368000 1916.1484 10422.5987 6938.6410 82.2684 -81254.4188 451.3539 0.0000 0.0000 24491.7220 -36951.6864 311.2440 -61443.4084 -36771.1397 310.7516 -261.5080 -232.4827 349521.8200 23.0847 23.2642 PRESSURE: 43368500 -395.281 -212.939 -1.69827 -212.939 511.627 64.9084 -1.69827 64.9084 190.338 GPRESSURE: 43368500 -346.306 -355.841 -74.6511 -94.3626 449.521 108.185 -133.535 -7.81188 209.882 PRESSAVG: 43368500 51.8552 -56.0064 -13.6272 -56.0064 -24.0734 -5.16125 -13.6272 -5.16125 30.5099 GPRESSAVG: 43368500 52.1992 -57.2597 -14.1311 -57.0859 -24.8022 -4.80923 -11.1738 -4.18717 30.1112 TIMING: 43368500 CPU: 45297.9, 0.00956775/step Wall: 45297.9, 0.00956775/step, 17.6246 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43368500 1927.5922 10519.5176 6881.5375 89.8611 -81354.9079 631.2933 0.0000 0.0000 24454.3183 -36850.7879 310.7687 -61305.1062 -36675.2972 311.0508 102.2282 104.3659 349698.3708 19.4306 19.1694 LDB: ============= START OF LOAD BALANCING ============== 45304 LDB: ============== END OF LOAD BALANCING =============== 45304 LDB: =============== DONE WITH MIGRATION ================ 45304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45304.3 LDB: Largest compute 2552 load 0.040449 is 12.3% of average load 0.329290 LDB: Average compute 0.012434 is 3.8% of average load 0.329290 LDB: TIME 45304.3 LOAD: AVG 0.32929 MAX 0.355922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45304.3 LOAD: AVG 0.32929 MAX 0.355922 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45304.3 LOAD: AVG 0.32929 MAX 0.348284 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45304.3 LDB: =============== DONE WITH MIGRATION ================ 45304.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43369000 -551.318 529.302 130.279 529.302 -436.61 106.432 130.279 106.432 -576.825 GPRESSURE: 43369000 -507.23 644.815 46.1611 358.405 -424.15 39.0468 -107.823 -98.3221 -589.655 PRESSAVG: 43369000 -9.34687 -22.5139 79.7523 -22.5139 -12.4422 -16.1667 79.7523 -16.1667 -0.246723 GPRESSAVG: 43369000 -10.3947 -23.8468 80.5299 -23.8278 -13.5204 -15.933 77.5312 -13.0415 0.842622 TIMING: 43369000 CPU: 45302.7, 0.00964666/step Wall: 45302.7, 0.00964666/step, 17.7686 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43369000 1877.3152 10522.9881 6827.3458 101.6021 -81255.3922 563.3032 0.0000 0.0000 24451.2619 -36911.5759 310.7298 -61362.8378 -36731.9429 310.9859 -521.5842 -507.0115 350205.9417 -7.3453 -7.6908 PRESSURE: 43369500 54.5014 209.369 -447.991 209.369 -452.036 102.112 -447.991 102.112 -43.613 GPRESSURE: 43369500 -142.837 101.491 -407.903 219.248 -293.606 109.85 -515.796 294.445 83.1847 PRESSAVG: 43369500 62.2876 -37.2794 31.354 -37.2794 -49.3239 -49.0325 31.354 -49.0325 5.31986 GPRESSAVG: 43369500 63.9803 -38.1802 32.6626 -39.109 -51.1985 -49.805 30.76 -46.6867 5.46277 TIMING: 43369500 CPU: 45307.5, 0.00960824/step Wall: 45307.5, 0.00960824/step, 17.6965 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43369500 1943.7923 10401.1179 6861.6890 87.1091 -81471.0955 724.5285 0.0000 0.0000 24304.6936 -37148.1650 308.8672 -61452.8587 -36967.4698 310.8023 -147.0492 -117.7527 350065.7621 6.0945 6.0816 WRITING COORDINATES TO DCD FILE AT STEP 43370000 WRITING COORDINATES TO RESTART FILE AT STEP 43370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43370000 47.0894 411.602 237.073 411.602 -114.33 -40.8906 237.073 -40.8906 169.709 GPRESSURE: 43370000 -1.5117 385.757 197.41 460.742 -83.0367 162.276 333.103 -31.4054 178.161 PRESSAVG: 43370000 50.8481 -14.4269 96.8646 -14.4269 -24.6342 -15.647 96.8646 -15.647 -4.33094 GPRESSAVG: 43370000 50.1021 -14.134 97.1129 -14.2175 -26.2986 -14.7546 98.5716 -16.9665 -4.5198 TIMING: 43370000 CPU: 45312.4, 0.0096601/step Wall: 45312.4, 0.0096601/step, 17.7907 hours remaining, 3939.058594 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: 43370000 1928.3196 10484.2805 6852.0774 80.5322 -81738.7492 919.4691 0.0000 0.0000 24552.4084 -36921.6620 312.0152 -61474.0704 -36729.4754 310.3194 34.1558 31.2043 349113.9671 7.2943 6.4279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43370000 PRESSURE: 43370500 -338.901 3.18226 -271.032 3.18226 40.2773 57.4747 -271.032 57.4747 -364.619 GPRESSURE: 43370500 -339.558 -85.5903 -358.811 -47.2837 65.7108 -43.4493 -244.64 52.7386 -337.602 PRESSAVG: 43370500 -8.04845 -19.0336 16.211 -19.0336 -53.509 -30.8045 16.211 -30.8045 0.0325051 GPRESSAVG: 43370500 -8.33855 -16.832 15.5113 -19.8616 -54.3585 -32.5822 15.0092 -29.5735 2.22292 TIMING: 43370500 CPU: 45317.2, 0.00962085/step Wall: 45317.2, 0.00962085/step, 17.7171 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43370500 1963.8161 10451.2776 6921.3283 84.8580 -81542.6743 705.1301 0.0000 0.0000 24540.9300 -36875.3343 311.8693 -61416.2643 -36689.8047 310.8568 -221.0806 -203.8165 350560.0726 -20.5083 -20.1580 LDB: ============= START OF LOAD BALANCING ============== 45319.4 LDB: ============== END OF LOAD BALANCING =============== 45319.4 LDB: =============== DONE WITH MIGRATION ================ 45319.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45319.8 LDB: Largest compute 78 load 0.042201 is 12.7% of average load 0.331002 LDB: Average compute 0.012489 is 3.8% of average load 0.331002 LDB: TIME 45319.8 LOAD: AVG 0.331002 MAX 0.354381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45319.8 LOAD: AVG 0.331002 MAX 0.354381 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45319.8 LOAD: AVG 0.331002 MAX 0.350384 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45319.8 LDB: =============== DONE WITH MIGRATION ================ 45319.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43371000 -131.457 -118.3 13.7611 -118.3 -243.268 -325.357 13.7611 -325.357 -216.848 GPRESSURE: 43371000 -76.8108 88.3618 -154.553 -37.069 -300.935 -362.859 111.341 -427.709 -131.268 PRESSAVG: 43371000 65.9905 -51.9303 -3.44866 -51.9303 -25.7265 -46.7146 -3.44866 -46.7146 31.5124 GPRESSAVG: 43371000 66.015 -54.3434 -2.74691 -51.2721 -26.5378 -47.4623 -2.45461 -50.202 32.094 TIMING: 43371000 CPU: 45322, 0.00959821/step Wall: 45322, 0.00959822/step, 17.674 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43371000 1922.3259 10458.7554 6922.1656 82.8271 -81140.8276 661.4103 0.0000 0.0000 24376.4108 -36716.9325 309.7786 -61093.3433 -36544.1941 311.3324 -197.1912 -169.6714 350956.0544 23.9255 23.8571 PRESSURE: 43371500 -274.663 -50.137 300.324 -50.137 183.979 -54.9767 300.324 -54.9767 -481.597 GPRESSURE: 43371500 -321.357 -40.6359 324.783 -8.62211 51.0644 -89.856 220.122 46.6231 -271.427 PRESSAVG: 43371500 48.3787 -67.438 1.67166 -67.438 -69.5502 32.395 1.67166 32.395 -10.1409 GPRESSAVG: 43371500 47.6159 -68.624 2.93384 -69.0318 -70.6376 31.5591 3.20492 35.6276 -11.4457 TIMING: 43371500 CPU: 45326.8, 0.00964464/step Wall: 45326.8, 0.00964464/step, 17.7582 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43371500 1944.7652 10301.9162 6906.1798 95.4650 -81103.3013 352.9660 0.0000 0.0000 24291.6597 -37210.3494 308.7016 -61502.0091 -37037.2433 309.7563 -190.7602 -180.5730 349326.4792 -10.4375 -11.4891 PRESSURE: 43372000 -89.1557 -146.416 -250.408 -146.416 -710.755 42.9509 -250.408 42.9509 -162.207 GPRESSURE: 43372000 -111.174 -84.8587 -270.964 -53.1364 -721.1 8.67352 -239.772 -75.1974 -71.4091 PRESSAVG: 43372000 -7.98485 -34.4984 30.8411 -34.4984 41.6301 -4.45953 30.8411 -4.45953 -6.93101 GPRESSAVG: 43372000 -9.01446 -33.9529 29.0972 -35.4406 42.5174 -4.67533 30.0857 -4.94347 -7.76445 TIMING: 43372000 CPU: 45331.6, 0.00957574/step Wall: 45331.6, 0.00957574/step, 17.63 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43372000 1901.1590 10352.8999 6965.2839 93.6931 -81281.5604 521.9148 0.0000 0.0000 24565.6983 -36880.9114 312.1841 -61446.6096 -36702.0173 309.9280 -320.7059 -301.2277 349865.7528 8.9047 8.5795 LDB: ============= START OF LOAD BALANCING ============== 45334.8 LDB: ============== END OF LOAD BALANCING =============== 45334.8 LDB: =============== DONE WITH MIGRATION ================ 45334.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45335.1 LDB: Largest compute 2848 load 0.041312 is 12.5% of average load 0.329693 LDB: Average compute 0.012427 is 3.8% of average load 0.329693 LDB: TIME 45335.1 LOAD: AVG 0.329693 MAX 0.355248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45335.2 LOAD: AVG 0.329693 MAX 0.355248 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45335.2 LOAD: AVG 0.329693 MAX 0.349018 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45335.2 LDB: =============== DONE WITH MIGRATION ================ 45335.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43372500 595.9 144.594 -65.2635 144.594 57.5896 -61.0959 -65.2635 -61.0959 -36.7738 GPRESSURE: 43372500 475.566 208.412 -48.0717 77.4822 100.322 -63.7865 -45.3297 -95.7524 132.64 PRESSAVG: 43372500 -3.48126 -37.4259 -7.84684 -37.4259 29.3574 -36.5863 -7.84684 -36.5863 -47.434 GPRESSAVG: 43372500 -3.61885 -39.4867 -5.35153 -37.3302 27.8523 -33.3516 -7.23341 -37.8671 -45.8858 TIMING: 43372500 CPU: 45336.4, 0.00969166/step Wall: 45336.4, 0.00969166/step, 17.8421 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43372500 1938.4761 10439.6574 6880.7774 102.7027 -81677.0781 875.7932 0.0000 0.0000 24492.6325 -36947.0390 311.2556 -61439.6715 -36780.0384 310.7014 205.5719 236.1762 349894.3786 -7.1859 -7.2175 PRESSURE: 43373000 547.996 -45.5692 -90.8909 -45.5692 299.177 -22.5109 -90.8909 -22.5109 1037.58 GPRESSURE: 43373000 451.535 -23.7909 -31.2025 43.9068 344.099 -23.0348 -134.353 -0.280702 1181.27 PRESSAVG: 43373000 -0.791276 -36.1657 -1.6757 -36.1657 8.88324 -28.8931 -1.6757 -28.8931 3.54578 GPRESSAVG: 43373000 -0.789811 -34.0131 -2.3032 -36.0313 9.37049 -30.6051 -2.45357 -26.9541 2.0707 TIMING: 43373000 CPU: 45341.3, 0.00970149/step Wall: 45341.3, 0.00970149/step, 17.8588 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43373000 1890.1841 10402.7488 6907.7341 88.8352 -81909.4088 926.9374 0.0000 0.0000 24596.3658 -37096.6033 312.5738 -61692.9692 -36910.1869 310.6846 628.2516 658.9698 349765.1300 3.8792 3.5505 PRESSURE: 43373500 -39.9857 47.5524 -139.005 47.5524 183.489 111.724 -139.005 111.724 586.458 GPRESSURE: 43373500 107.145 279.837 -54.3769 25.6326 99.4645 57.3329 -160.314 8.7309 611.988 PRESSAVG: 43373500 7.57645 -75.5059 70.2034 -75.5059 17.2966 -68.7478 70.2034 -68.7478 -18.0466 GPRESSAVG: 43373500 7.11648 -76.5269 70.4339 -74.6482 16.3032 -70.3546 67.5823 -71.4377 -16.4786 TIMING: 43373500 CPU: 45346.1, 0.00969063/step Wall: 45346.1, 0.00969063/step, 17.8375 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43373500 1862.0730 10394.6277 6922.4679 86.2311 -81222.8111 543.7399 0.0000 0.0000 24537.1284 -36876.5432 311.8210 -61413.6716 -36694.7870 310.5123 243.3206 272.8660 349230.6351 2.2755 2.3137 LDB: ============= START OF LOAD BALANCING ============== 45350.3 LDB: ============== END OF LOAD BALANCING =============== 45350.3 LDB: =============== DONE WITH MIGRATION ================ 45350.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45350.6 LDB: Largest compute 78 load 0.041372 is 12.6% of average load 0.329604 LDB: Average compute 0.012463 is 3.8% of average load 0.329604 LDB: TIME 45350.6 LOAD: AVG 0.329604 MAX 0.35287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45350.6 LOAD: AVG 0.329604 MAX 0.35287 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45350.6 LOAD: AVG 0.329604 MAX 0.348878 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45350.7 LDB: =============== DONE WITH MIGRATION ================ 45350.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43374000 132.883 -196.483 85.8387 -196.483 163.432 -113.511 85.8387 -113.511 -31.3132 GPRESSURE: 43374000 96.0127 -208.914 72.0414 -351.649 195.261 -78.6097 -242.923 -165.316 73.6511 PRESSAVG: 43374000 18.8649 -12.9821 50.6615 -12.9821 15.0999 -6.47368 50.6615 -6.47368 3.0759 GPRESSAVG: 43374000 18.2757 -12.7365 50.1938 -12.593 16.149 -7.30404 52.0253 -5.06562 1.41177 TIMING: 43374000 CPU: 45351, 0.00966746/step Wall: 45351, 0.00966746/step, 17.7935 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43374000 1883.8518 10336.8025 6876.4414 94.2908 -81036.8280 526.9937 0.0000 0.0000 24300.5999 -37017.8480 308.8152 -61318.4478 -36849.1124 310.5921 88.3342 121.6415 350641.6704 12.3469 11.9455 PRESSURE: 43374500 569.682 -12.4147 -31.7675 -12.4147 -198.827 -7.10717 -31.7675 -7.10717 94.6375 GPRESSURE: 43374500 476.169 14.8588 -54.246 -27.7166 38.0389 -54.1591 -85.7765 -163.54 42.2766 PRESSAVG: 43374500 -16.8656 -25.5831 71.0705 -25.5831 15.3617 -62.3532 71.0705 -62.3532 -17.9399 GPRESSAVG: 43374500 -17.0933 -24.7212 72.3775 -24.663 15.9354 -62.104 69.3864 -59.6968 -19.985 TIMING: 43374500 CPU: 45355.8, 0.00967067/step Wall: 45355.8, 0.00967067/step, 17.7981 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43374500 1850.3779 10310.0093 6877.7326 85.0789 -81629.6532 657.7615 0.0000 0.0000 24398.1557 -37450.5373 310.0549 -61848.6929 -37265.8832 309.4653 155.1641 185.4947 348921.7723 -6.4813 -7.0476 PRESSURE: 43375000 525.128 79.2223 -140.537 79.2223 645.582 -32.4217 -140.537 -32.4217 57.2849 GPRESSURE: 43375000 492.675 93.5506 -89.1233 -2.30308 654.351 89.0078 -11.8954 -163.451 177.696 PRESSAVG: 43375000 89.2573 28.8704 19.8038 28.8704 -65.73 49.7473 19.8038 49.7473 -5.14058 GPRESSAVG: 43375000 88.9359 29.1388 18.519 28.7965 -66.1292 48.5643 20.9063 50.8339 -4.07998 TIMING: 43375000 CPU: 45360.6, 0.00952372/step Wall: 45360.6, 0.00952372/step, 17.5263 hours remaining, 3939.058594 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: 43375000 1895.6340 10385.1186 6899.3176 92.5851 -81228.1083 568.0369 0.0000 0.0000 24082.8229 -37304.5932 306.0476 -61387.4161 -37131.7237 308.6948 409.3319 441.5737 350145.5438 6.1289 6.2422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43375000 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 LDB: ============= START OF LOAD BALANCING ============== 45367.3 LDB: ============== END OF LOAD BALANCING =============== 45367.3 LDB: =============== DONE WITH MIGRATION ================ 45367.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45367.7 LDB: Largest compute 2560 load 0.040837 is 12.3% of average load 0.331993 LDB: Average compute 0.012473 is 3.8% of average load 0.331993 LDB: TIME 45367.7 LOAD: AVG 0.331993 MAX 0.356839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45367.7 LOAD: AVG 0.331993 MAX 0.356839 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45367.7 LOAD: AVG 0.331993 MAX 0.351051 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45367.7 LDB: =============== DONE WITH MIGRATION ================ 45367.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43375500 0.689607 -405.011 103.833 -405.011 -190.631 -239.366 103.833 -239.366 -400.036 GPRESSURE: 43375500 44.2289 -349.515 205.278 -431.622 -270.279 -98.0049 83.7361 -281.738 -294.423 PRESSAVG: 43375500 18.0813 -35.4082 20.6119 -35.4082 8.89276 -41.4682 20.6119 -41.4682 9.42734 GPRESSAVG: 43375500 17.752 -35.4959 19.3268 -35.5092 7.76312 -40.2593 20.4446 -41.9082 8.85456 TIMING: 43375500 CPU: 45367.1, 0.0129591/step Wall: 45367.1, 0.0129591/step, 23.8466 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43375500 1974.0094 10322.3533 6960.1671 99.1560 -81488.4363 682.1041 0.0000 0.0000 24347.3943 -37103.2520 309.4099 -61450.6463 -36927.8040 309.9439 -196.6593 -173.4910 349981.7735 12.1338 11.4566 PRESSURE: 43376000 -281.035 -83.7323 -122.974 -83.7323 -252.825 -82.4571 -122.974 -82.4571 56.0532 GPRESSURE: 43376000 -188.51 -97.7913 27.8311 -159.42 -247.188 -150.83 -233.18 -111.456 24.043 PRESSAVG: 43376000 40.884 -9.47747 5.90364 -9.47747 -15.2281 -27.2891 5.90364 -27.2891 0.917536 GPRESSAVG: 43376000 41.867 -7.79328 5.26915 -9.05723 -13.7412 -24.9341 6.15302 -27.6658 0.601937 TIMING: 43376000 CPU: 45371.8, 0.00956791/step Wall: 45371.8, 0.00956791/step, 17.605 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43376000 1910.4189 10336.4283 6898.2028 77.7902 -81237.5742 731.4382 0.0000 0.0000 24286.8079 -36996.4878 308.6399 -61283.2958 -36831.8459 309.5207 -159.2688 -137.2181 351771.1130 8.8578 9.5759 PRESSURE: 43376500 -95.0788 -298.517 -35.3182 -298.517 -111.395 154.473 -35.3182 154.473 207.727 GPRESSURE: 43376500 -20.1889 -145.104 -87.7623 -365.017 -252.513 109.936 -127.285 140.962 304.062 PRESSAVG: 43376500 -8.26299 -27.3049 4.77676 -27.3049 -26.2833 -24.9508 4.77676 -24.9508 -10.9928 GPRESSAVG: 43376500 -8.26661 -24.7182 4.43504 -28.0584 -25.6844 -26.8326 4.48093 -24.8787 -9.53994 TIMING: 43376500 CPU: 45376.7, 0.00964355/step Wall: 45376.7, 0.00964355/step, 17.7428 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43376500 1889.2669 10318.6102 6891.7089 92.2582 -81630.0075 833.4621 0.0000 0.0000 24318.3796 -37286.3216 309.0411 -61604.7012 -37111.9685 309.3724 0.4180 10.4536 350732.9987 -15.1797 -14.4970 LDB: ============= START OF LOAD BALANCING ============== 45382.7 LDB: ============== END OF LOAD BALANCING =============== 45382.7 LDB: =============== DONE WITH MIGRATION ================ 45382.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45383.1 LDB: Largest compute 2463 load 0.041308 is 12.5% of average load 0.329871 LDB: Average compute 0.012469 is 3.8% of average load 0.329871 LDB: TIME 45383.1 LOAD: AVG 0.329871 MAX 0.363128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45383.1 LOAD: AVG 0.329871 MAX 0.363128 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45383.1 LOAD: AVG 0.329871 MAX 0.348761 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45383.1 LDB: =============== DONE WITH MIGRATION ================ 45383.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43377000 -796.496 -17.4265 86.2512 -17.4265 -316.312 -71.3621 86.2512 -71.3621 -327.584 GPRESSURE: 43377000 -655.095 126.239 151.974 -127.69 -330.06 22.2157 4.39355 -235.367 -443.866 PRESSAVG: 43377000 -28.7971 -50.5329 30.7456 -50.5329 81.8009 -8.20473 30.7456 -8.20473 -6.66056 GPRESSAVG: 43377000 -28.1018 -50.6576 29.7726 -49.2991 83.2157 -8.66913 29.4026 -10.2297 -4.68533 TIMING: 43377000 CPU: 45381.5, 0.00962514/step Wall: 45381.5, 0.00962514/step, 17.7076 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43377000 1838.0865 10365.8000 6876.8193 99.6779 -81300.5314 518.0048 0.0000 0.0000 24518.8502 -37083.2927 311.5887 -61602.1429 -36902.5350 310.2239 -480.1305 -476.3402 351941.9766 15.4478 16.8095 PRESSURE: 43377500 87.9204 -320.551 27.505 -320.551 -87.458 -134.766 27.505 -134.766 -395.016 GPRESSURE: 43377500 91.3232 -451.832 133.659 -378.837 -156.857 -147.51 -53.9058 -62.3929 -251.76 PRESSAVG: 43377500 -10.0252 -77.1343 32.8551 -77.1343 15.0119 -35.8054 32.8551 -35.8054 -2.55329 GPRESSAVG: 43377500 -8.60414 -79.3991 32.1529 -75.1377 15.461 -36.489 32.7526 -37.5258 -3.63838 TIMING: 43377500 CPU: 45386.2, 0.009539/step Wall: 45386.2, 0.009539/step, 17.5478 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43377500 1861.9461 10528.5369 6918.7332 87.4062 -81263.0715 499.1267 0.0000 0.0000 24622.3494 -36744.9730 312.9040 -61367.3224 -36573.7872 310.5114 -131.5178 -105.7647 349959.7994 0.8111 1.0728 PRESSURE: 43378000 73.4592 -315.336 -141.573 -315.336 375.32 81.4871 -141.573 81.4871 149.048 GPRESSURE: 43378000 212.723 -208.16 -269.389 -196.647 282.904 -16.7783 -109.156 -44.1789 169.501 PRESSAVG: 43378000 42.7479 -58.4386 53.9149 -58.4386 -17.8626 2.83321 53.9149 2.83321 2.13364 GPRESSAVG: 43378000 42.4028 -55.9025 54.2801 -56.5541 -17.1264 3.62984 54.1579 4.55572 2.23888 TIMING: 43378000 CPU: 45391, 0.00959652/step Wall: 45391, 0.00959652/step, 17.6523 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43378000 1907.1193 10340.7505 6888.3649 86.1731 -81333.2819 753.8330 0.0000 0.0000 24231.4246 -37125.6163 307.9361 -61357.0410 -36943.9422 310.7114 199.2755 221.7093 350492.7353 9.0063 9.1718 PRESSURE: 43378500 737.318 94.6741 -207.299 94.6741 461.729 233.872 -207.299 233.872 4.62483 GPRESSURE: 43378500 819.568 106.026 -261.783 -8.92602 521.771 242.777 -125.407 397.718 -58.8756 PRESSAVG: 43378500 -16.2923 -48.7313 22.8417 -48.7313 -26.7642 -1.00029 22.8417 -1.00029 22.5094 GPRESSAVG: 43378500 -15.9701 -49.3821 23.5748 -50.7429 -25.8738 -1.68262 22.6261 -1.32224 23.0874 TIMING: 43378500 CPU: 45395.8, 0.00952156/step Wall: 45395.8, 0.00952155/step, 17.513 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43378500 1911.9874 10541.2593 6908.2829 92.8750 -81483.4557 907.9609 0.0000 0.0000 24411.6045 -36709.4856 310.2258 -61121.0901 -36536.5362 310.4140 401.2241 427.4878 350399.5302 -6.8490 -6.2522 LDB: ============= START OF LOAD BALANCING ============== 45398 LDB: ============== END OF LOAD BALANCING =============== 45398 LDB: =============== DONE WITH MIGRATION ================ 45398 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45398.4 LDB: Largest compute 107 load 0.040187 is 12.2% of average load 0.329989 LDB: Average compute 0.012468 is 3.8% of average load 0.329989 LDB: TIME 45398.4 LOAD: AVG 0.329989 MAX 0.351798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45398.4 LOAD: AVG 0.329989 MAX 0.351798 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45398.4 LOAD: AVG 0.329989 MAX 0.349329 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45398.4 LDB: =============== DONE WITH MIGRATION ================ 45398.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43379000 254.893 -175.753 -372.774 -175.753 -558.317 139.476 -372.774 139.476 -203.547 GPRESSURE: 43379000 114.675 -91.8499 -224.125 -85.6854 -255.639 220.027 -326.502 159.578 -359.718 PRESSAVG: 43379000 18.7679 -34.3476 40.3297 -34.3476 32.4892 -2.11423 40.3297 -2.11423 30.9921 GPRESSAVG: 43379000 19.311 -35.3146 40.3426 -31.6603 33.0968 -1.9408 41.3305 -1.98486 32.0218 TIMING: 43379000 CPU: 45400.7, 0.0097066/step Wall: 45400.7, 0.0097066/step, 17.852 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43379000 1919.2574 10451.4304 6886.0294 95.9391 -81153.1142 473.0984 0.0000 0.0000 24312.4921 -37014.8675 308.9663 -61327.3596 -36834.7164 310.9963 -168.9906 -166.8941 351139.8197 27.4164 28.1432 PRESSURE: 43379500 -204.632 108.367 -76.5666 108.367 18.0737 -234.318 -76.5666 -234.318 -378.54 GPRESSURE: 43379500 -130.682 36.8995 -211.955 58.3483 1.28782 -150.472 -108.245 -214.246 -358.85 PRESSAVG: 43379500 -4.7496 -27.2867 -12.2659 -27.2867 -24.7262 6.35758 -12.2659 6.35758 -6.18786 GPRESSAVG: 43379500 -3.81098 -25.9668 -13.2308 -29.5859 -26.6477 6.70882 -12.5445 7.26088 -6.05554 TIMING: 43379500 CPU: 45405.5, 0.00969995/step Wall: 45405.5, 0.00969995/step, 17.8385 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43379500 1895.0870 10391.8840 6888.5908 92.5980 -81401.4635 491.3328 0.0000 0.0000 24631.9723 -37009.9987 313.0263 -61641.9710 -36817.7789 310.3374 -188.3659 -162.7482 350091.8615 -11.8879 -12.1714 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 144.444 29.8566 8.76669 29.8566 -219.536 52.9842 8.76669 52.9842 192.737 GPRESSURE: 43380000 219.254 -58.2731 3.64234 35.5055 -202.022 -217.428 123.582 115.107 120.681 PRESSAVG: 43380000 -7.57578 -23.5944 -9.98819 -23.5944 -24.0676 -9.6639 -9.98819 -9.6639 -3.59029 GPRESSAVG: 43380000 -5.04591 -23.5948 -12.1305 -22.578 -24.2312 -10.8689 -9.66948 -11.2171 -3.5936 TIMING: 43380000 CPU: 45410.4, 0.00983946/step Wall: 45410.4, 0.00983946/step, 18.0937 hours remaining, 3939.058594 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: 43380000 1909.3222 10619.4830 6874.2193 87.2830 -81153.6104 423.7594 0.0000 0.0000 24420.5706 -36818.9730 310.3398 -61239.5436 -36646.8811 311.0273 39.2149 45.9709 349657.2335 -11.7446 -10.9569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43380000 LDB: ============= START OF LOAD BALANCING ============== 45413.6 LDB: ============== END OF LOAD BALANCING =============== 45413.6 LDB: =============== DONE WITH MIGRATION ================ 45413.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45414 LDB: Largest compute 2528 load 0.040380 is 12.3% of average load 0.329241 LDB: Average compute 0.012455 is 3.8% of average load 0.329241 LDB: TIME 45414 LOAD: AVG 0.329241 MAX 0.355252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45414 LOAD: AVG 0.329241 MAX 0.355252 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45414 LOAD: AVG 0.329241 MAX 0.348753 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45414 LDB: =============== DONE WITH MIGRATION ================ 45414 Info: useSync: 1 useProxySync: 0 PRESSURE: 43380500 124.502 -471.934 -49.2596 -471.934 417.419 45.0963 -49.2596 45.0963 119.371 GPRESSURE: 43380500 243.192 -504.625 113.486 -539.402 318.961 -73.5892 -17.8331 259.879 114.922 PRESSAVG: 43380500 41.1735 -89.99 22.9197 -89.99 -27.8007 -41.4928 22.9197 -41.4928 -3.79986 GPRESSAVG: 43380500 40.8375 -91.2781 22.9866 -88.5672 -28.4233 -39.3534 23.7713 -41.7399 -4.41372 TIMING: 43380500 CPU: 45415.3, 0.00973315/step Wall: 45415.3, 0.00973315/step, 17.8968 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43380500 1878.4887 10448.7418 6903.1139 95.7476 -81227.6319 598.5819 0.0000 0.0000 24287.4748 -37015.4833 308.6484 -61302.9581 -36829.7627 310.5598 220.4307 225.6920 350841.1337 3.1910 2.6668 PRESSURE: 43381000 345.498 65.9468 229.066 65.9468 204.864 90.0265 229.066 90.0265 98.5502 GPRESSURE: 43381000 216.475 -99.174 167.876 74.2995 363.071 -34.6165 222.525 66.4344 146.366 PRESSAVG: 43381000 63.9325 -37.6855 -0.566796 -37.6855 -61.2121 28.6593 -0.566796 28.6593 10.0761 GPRESSAVG: 43381000 62.8795 -39.2204 0.209428 -34.661 -61.6077 24.9314 -2.50873 28.8535 11.779 TIMING: 43381000 CPU: 45420.1, 0.00965663/step Wall: 45420.1, 0.00965663/step, 17.7548 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43381000 1894.7018 10361.4691 6906.3116 91.1890 -81420.0675 676.1926 0.0000 0.0000 24262.9246 -37227.2787 308.3364 -61490.2033 -37048.1642 309.5696 216.3041 241.9708 349409.0259 4.2655 4.3503 PRESSURE: 43381500 -152.1 100.111 152.828 100.111 -420.31 608.677 152.828 608.677 -42.9653 GPRESSURE: 43381500 -193.685 53.791 210.01 47.0067 -377.598 606.708 143.296 497.717 47.9872 PRESSAVG: 43381500 -55.2477 -10.6707 5.09789 -10.6707 38.8846 -32.4696 5.09789 -32.4696 4.19864 GPRESSAVG: 43381500 -56.31 -10.1888 4.08127 -10.1862 37.0972 -33.607 5.55719 -33.1065 5.2264 TIMING: 43381500 CPU: 45425, 0.00971917/step Wall: 45425, 0.00971917/step, 17.8684 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43381500 1876.6229 10582.0233 6848.8083 89.8006 -81183.5625 450.6484 0.0000 0.0000 24373.8639 -36961.7951 309.7462 -61335.6591 -36785.3450 308.7705 -205.1250 -174.4320 350473.8827 -4.0548 -4.6622 LDB: ============= START OF LOAD BALANCING ============== 45429.1 LDB: ============== END OF LOAD BALANCING =============== 45429.1 LDB: =============== DONE WITH MIGRATION ================ 45429.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45429.5 LDB: Largest compute 2577 load 0.040478 is 12.3% of average load 0.329756 LDB: Average compute 0.012432 is 3.8% of average load 0.329756 LDB: TIME 45429.5 LOAD: AVG 0.329756 MAX 0.350535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45429.5 LOAD: AVG 0.329756 MAX 0.350535 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45429.5 LOAD: AVG 0.329756 MAX 0.349239 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45429.5 LDB: =============== DONE WITH MIGRATION ================ 45429.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43382000 -339.108 -82.8319 163.352 -82.8319 406.034 419.434 163.352 419.434 44.5604 GPRESSURE: 43382000 -327.005 87.6637 154.718 51.7621 477.279 421.7 159.246 351.449 37.487 PRESSAVG: 43382000 -47.3016 3.11182 -31.8289 3.11182 52.4876 49.2199 -31.8289 49.2199 -4.18804 GPRESSAVG: 43382000 -46.2051 2.70097 -32.2147 3.15683 52.6998 48.2724 -33.2335 50.382 -3.75989 TIMING: 43382000 CPU: 45429.8, 0.00965865/step Wall: 45429.8, 0.00965865/step, 17.7558 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43382000 1939.2816 10472.2631 6884.8069 87.7288 -81721.4691 624.3088 0.0000 0.0000 24395.8232 -37317.2568 310.0253 -61713.0800 -37137.5286 310.2515 37.1623 62.5871 349103.6950 0.3326 0.9116 PRESSURE: 43382500 -608.694 256.048 154.802 256.048 -234.217 -54.7693 154.802 -54.7693 -255.382 GPRESSURE: 43382500 -587.936 430.435 122.407 211.75 -122.216 -114.53 160.705 39.8475 -313.831 PRESSAVG: 43382500 -21.3022 16.3801 24.96 16.3801 24.8932 12.483 24.96 12.483 -13.4154 GPRESSAVG: 43382500 -20.1983 15.2831 26.5586 17.3402 24.8268 12.1555 26.2789 13.1435 -12.8864 TIMING: 43382500 CPU: 45434.7, 0.00977143/step Wall: 45434.7, 0.00977143/step, 17.9618 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43382500 1915.3687 10467.4959 6904.9575 85.9707 -80940.4175 314.0408 0.0000 0.0000 24323.1682 -36929.4158 309.1020 -61252.5840 -36753.0598 309.2355 -366.0977 -341.3274 350671.9987 -3.2748 -2.7526 PRESSURE: 43383000 -125.619 -283.61 22.8246 -283.61 -393.298 -0.2184 22.8246 -0.2184 -444.042 GPRESSURE: 43383000 -203.672 -203.399 -19.6658 -223.588 -253.426 1.00132 111.775 86.6867 -427.06 PRESSAVG: 43383000 19.8018 32.9719 -14.117 32.9719 -9.63903 6.04024 -14.117 6.04024 13.3846 GPRESSAVG: 43383000 17.8444 31.7739 -14.2551 32.4287 -9.0168 5.74117 -13.6272 2.63945 13.1158 TIMING: 43383000 CPU: 45439.5, 0.00971586/step Wall: 45439.5, 0.00971586/step, 17.8583 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43383000 1966.9428 10566.1404 6931.3275 99.1071 -81374.0881 652.4331 0.0000 0.0000 24521.3031 -36636.8342 311.6199 -61158.1373 -36455.0544 310.9782 -320.9866 -294.7195 350268.6354 7.8491 7.3145 LDB: ============= START OF LOAD BALANCING ============== 45444.6 LDB: ============== END OF LOAD BALANCING =============== 45444.6 LDB: =============== DONE WITH MIGRATION ================ 45444.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45445 LDB: Largest compute 166 load 0.041488 is 12.6% of average load 0.330409 LDB: Average compute 0.012454 is 3.8% of average load 0.330409 LDB: TIME 45445 LOAD: AVG 0.330409 MAX 0.358141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45445 LOAD: AVG 0.330409 MAX 0.358141 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45445 LOAD: AVG 0.330409 MAX 0.350079 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45445 LDB: =============== DONE WITH MIGRATION ================ 45445 Info: useSync: 1 useProxySync: 0 PRESSURE: 43383500 353.261 13.8847 -36.8987 13.8847 -325.878 -133.489 -36.8987 -133.489 173.981 GPRESSURE: 43383500 264.072 43.4112 95.8544 -105.97 -218.332 -58.4958 -172.392 -234.98 214.762 PRESSAVG: 43383500 17.2608 -75.1889 11.7594 -75.1889 -26.9254 55.4389 11.7594 55.4389 4.52765 GPRESSAVG: 43383500 18.2812 -72.925 11.9487 -74.7064 -27.6613 53.7985 11.2073 57.4196 4.33336 TIMING: 43383500 CPU: 45444.4, 0.0096843/step Wall: 45444.4, 0.0096843/step, 17.7989 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43383500 1892.5541 10381.1928 6951.5748 91.4709 -81140.2797 655.9789 0.0000 0.0000 24426.9568 -36740.5515 310.4209 -61167.5082 -36551.9654 310.1479 67.1211 86.8337 350763.8052 -1.7123 -1.6822 PRESSURE: 43384000 -633.017 140.651 -103.006 140.651 189.864 -185.705 -103.006 -185.705 69.7791 GPRESSURE: 43384000 -513.296 229.103 -239.552 136.83 240.435 -225.571 -19.2255 -137.958 -24.9905 PRESSAVG: 43384000 57.0604 -23.232 21.33 -23.232 -52.3025 35.4229 21.33 35.423 -21.4578 GPRESSAVG: 43384000 56.8082 -25.065 19.7768 -22.6661 -52.2814 37.4107 22.9846 33.1275 -20.5493 TIMING: 43384000 CPU: 45449.2, 0.00961646/step Wall: 45449.2, 0.00961646/step, 17.6729 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43384000 1876.7106 10496.3208 6853.1547 80.7040 -81558.0518 763.2558 0.0000 0.0000 24491.5740 -36996.3319 311.2421 -61487.9059 -36823.3491 310.0955 -124.4580 -99.2838 351109.9015 -5.5666 -5.3408 PRESSURE: 43384500 -374.715 17.8596 82.7171 17.8596 -206.778 -217.675 82.7171 -217.675 143.761 GPRESSURE: 43384500 -418.021 -107.83 -15.8693 92.0043 -157.292 -125.566 142.675 -314.717 161.532 PRESSAVG: 43384500 -32.5175 -46.9449 -20.6987 -46.9449 5.21493 -6.52531 -20.6987 -6.52531 16.9291 GPRESSAVG: 43384500 -32.5446 -47.6667 -18.6986 -47.3879 4.54048 -5.59987 -22.0066 -5.08705 16.8425 TIMING: 43384500 CPU: 45454.1, 0.0097036/step Wall: 45454.1, 0.0097036/step, 17.8317 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43384500 1925.6025 10435.5326 6968.6322 85.3980 -81654.7556 603.2982 0.0000 0.0000 24623.4436 -37012.8485 312.9179 -61636.2921 -36834.9328 309.8673 -145.9109 -137.9269 349814.1615 -3.4578 -3.7205 LDB: ============= START OF LOAD BALANCING ============== 45460.1 LDB: ============== END OF LOAD BALANCING =============== 45460.1 LDB: =============== DONE WITH MIGRATION ================ 45460.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45460.5 LDB: Largest compute 2463 load 0.043672 is 13.2% of average load 0.330936 LDB: Average compute 0.012456 is 3.8% of average load 0.330936 LDB: TIME 45460.5 LOAD: AVG 0.330936 MAX 0.354726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45460.5 LOAD: AVG 0.330936 MAX 0.354726 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45460.5 LOAD: AVG 0.330936 MAX 0.350168 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45460.5 LDB: =============== DONE WITH MIGRATION ================ 45460.5 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 PRESSURE: 43385000 272.771 73.2314 -109.042 73.2314 143.542 35.866 -109.042 35.866 -26.4743 GPRESSURE: 43385000 203.012 238.365 -253.995 -81.8986 254.835 134.393 60.3547 -35.7558 -55.4865 PRESSAVG: 43385000 51.0183 -39.1288 -25.5125 -39.1288 -49.8984 -50.3178 -25.5125 -50.3178 15.4168 GPRESSAVG: 43385000 50.5761 -39.0578 -26.6004 -39.6542 -49.3253 -52.7134 -26.1623 -51.1513 14.9267 TIMING: 43385000 CPU: 45458.9, 0.00968347/step Wall: 45458.9, 0.00968347/step, 17.7934 hours remaining, 3939.058594 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: 43385000 1890.5025 10465.9294 6890.0292 95.7795 -81776.9742 728.7329 0.0000 0.0000 24477.2488 -37228.7518 311.0601 -61706.0006 -37057.3695 310.6699 129.9462 134.1201 349361.4567 5.5123 5.3925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43385000 WRITING VELOCITIES TO RESTART FILE AT STEP 43385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43385500 -234.074 -213.535 -315.721 -213.535 -314.975 173.024 -315.721 173.024 -906.337 GPRESSURE: 43385500 -273.141 -267.223 -262.22 -108.206 -359.898 217.313 -382.188 -23.0389 -799.371 PRESSAVG: 43385500 35 -52.9897 -20.4443 -52.9897 -68.4233 -56.5939 -20.4443 -56.5939 -9.01535 GPRESSAVG: 43385500 34.5646 -52.1218 -20.9627 -53.6136 -69.8142 -55.6544 -21.3747 -56.4861 -10.1046 TIMING: 43385500 CPU: 45463.7, 0.00965321/step Wall: 45463.7, 0.00965321/step, 17.7364 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43385500 1919.7179 10444.5936 6915.4085 85.5142 -81055.7554 361.8683 0.0000 0.0000 24268.6939 -37059.9590 308.4097 -61328.6528 -36887.1954 309.0170 -485.1285 -477.4696 349854.2042 -14.1462 -15.1180 PRESSURE: 43386000 -57.4497 -23.9117 211.444 -23.9117 -298.936 42.653 211.444 42.653 32.0256 GPRESSURE: 43386000 -63.1185 -26.8811 192.231 -76.7068 -251.546 26.1268 233.599 51.8302 13.4736 PRESSAVG: 43386000 22.028 -63.681 2.93549 -63.681 -7.14515 -11.2088 2.93549 -11.2088 -9.44873 GPRESSAVG: 43386000 22.6308 -61.8753 3.31625 -64.0748 -8.13474 -10.9256 2.79985 -11.1107 -9.56065 TIMING: 43386000 CPU: 45468.6, 0.00967284/step Wall: 45468.6, 0.00967284/step, 17.7712 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43386000 1955.8704 10343.3007 6919.9173 97.6448 -81030.6598 557.4392 0.0000 0.0000 24500.1887 -36656.2987 311.3516 -61156.4874 -36480.3312 311.0472 -108.1201 -100.3970 351517.5390 1.8114 1.6452 PRESSURE: 43386500 3.53916 26.8447 -72.8353 26.8447 -145.414 296.89 -72.8353 296.89 49.2035 GPRESSURE: 43386500 -7.5126 -28.266 38.2609 -140.44 -146.106 394.368 -42.7017 211.467 155.769 PRESSAVG: 43386500 34.4694 -49.017 4.30373 -49.017 19.8441 30.4419 4.30373 30.4419 4.44292 GPRESSAVG: 43386500 36.5726 -49.2008 4.13314 -48.4418 20.6218 31.1785 5.1044 31.3257 4.69668 TIMING: 43386500 CPU: 45473.4, 0.00964816/step Wall: 45473.4, 0.00964816/step, 17.7245 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43386500 1894.5476 10575.8317 6894.1285 92.5163 -81011.7685 514.9129 0.0000 0.0000 24314.5660 -36725.2655 308.9927 -61039.8315 -36545.3255 310.9317 -30.8903 0.7171 351318.9201 19.5855 20.6304 LDB: ============= START OF LOAD BALANCING ============== 45475.6 LDB: ============== END OF LOAD BALANCING =============== 45475.6 LDB: =============== DONE WITH MIGRATION ================ 45475.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45476 LDB: Largest compute 2463 load 0.041957 is 12.7% of average load 0.329124 LDB: Average compute 0.012448 is 3.8% of average load 0.329124 LDB: TIME 45476 LOAD: AVG 0.329124 MAX 0.359235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45476 LOAD: AVG 0.329124 MAX 0.359235 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45476 LOAD: AVG 0.329124 MAX 0.34788 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45476 LDB: =============== DONE WITH MIGRATION ================ 45476 Info: useSync: 1 useProxySync: 0 PRESSURE: 43387000 238.126 71.9036 -269.597 71.9036 146.322 320.969 -269.597 320.969 -281.47 GPRESSURE: 43387000 316.869 48.3713 -163.504 -89.9191 57.5192 306.561 -75.6186 529.975 -185.776 PRESSAVG: 43387000 8.23576 -20.993 -46.2209 -20.993 -33.3557 54.9325 -46.2209 54.9325 -0.512198 GPRESSAVG: 43387000 8.39533 -22.4016 -45.2849 -22.1193 -31.9546 54.5936 -47.8612 55.3323 -1.4602 TIMING: 43387000 CPU: 45478.2, 0.00964824/step Wall: 45478.2, 0.00964824/step, 17.7233 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43387000 1863.3696 10374.6805 6858.2956 95.9803 -81209.7769 836.3412 0.0000 0.0000 24519.8301 -36661.2797 311.6012 -61181.1098 -36487.5999 311.6451 34.3259 62.8707 351700.9235 -8.5440 -8.3398 PRESSURE: 43387500 436.576 4.88704 224.142 4.88704 -110.689 -101.814 224.142 -101.814 226.228 GPRESSURE: 43387500 280.828 -93.9838 233.467 9.96525 37.7915 -52.9315 362.078 -24.7577 326.253 PRESSAVG: 43387500 -34.855 1.71343 -30.1217 1.71343 -14.2042 41.0295 -30.1217 41.0295 -27.7684 GPRESSAVG: 43387500 -33.43 2.29175 -29.0053 -0.248548 -13.9003 39.335 -31.7296 40.2406 -27.9754 TIMING: 43387500 CPU: 45483, 0.00963954/step Wall: 45483, 0.00963954/step, 17.706 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43387500 1902.3611 10411.6050 6962.2338 89.7691 -81488.7753 875.6826 0.0000 0.0000 24353.1846 -36893.9392 309.4834 -61247.1237 -36716.2921 311.0022 184.0386 214.9575 350603.9931 -25.6092 -25.1019 PRESSURE: 43388000 222.808 -273.03 -79.06 -273.03 -357.728 -55.2167 -79.06 -55.2167 -601.784 GPRESSURE: 43388000 91.7091 -175.818 -51.8276 -333.642 -212.081 -165.952 -157.003 -165.983 -549.071 PRESSAVG: 43388000 5.55662 -25.0809 17.4421 -25.0809 32.338 15.9507 17.4421 15.9507 -17.5556 GPRESSAVG: 43388000 6.27948 -24.5433 17.3184 -23.3162 32.5891 15.378 15.0415 18.1178 -18.6732 TIMING: 43388000 CPU: 45487.9, 0.00977853/step Wall: 45487.9, 0.00977853/step, 17.9599 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43388000 1952.5757 10591.1103 6910.7590 91.6710 -81614.4009 810.4576 0.0000 0.0000 24391.9349 -36865.8923 309.9759 -61257.8272 -36693.3986 310.7399 -245.5679 -223.1476 350431.9796 6.7797 6.7318 LDB: ============= START OF LOAD BALANCING ============== 45491.1 LDB: ============== END OF LOAD BALANCING =============== 45491.1 LDB: =============== DONE WITH MIGRATION ================ 45491.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45491.5 LDB: Largest compute 77 load 0.041978 is 12.7% of average load 0.329743 LDB: Average compute 0.012468 is 3.8% of average load 0.329743 LDB: TIME 45491.5 LOAD: AVG 0.329743 MAX 0.348845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45491.5 LOAD: AVG 0.329743 MAX 0.348845 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45491.5 LOAD: AVG 0.329743 MAX 0.348845 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45491.5 LDB: =============== DONE WITH MIGRATION ================ 45491.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43388500 555.975 -62.2179 207.692 -62.2179 66.9729 100.899 207.692 100.899 372.652 GPRESSURE: 43388500 580.041 -113.045 231.353 -157.041 187.905 146.336 82.8675 -13.483 379.841 PRESSAVG: 43388500 -74.1524 -42.1032 -5.77913 -42.1032 5.72089 -18.0886 -5.77913 -18.0886 -25.2774 GPRESSAVG: 43388500 -73.7585 -40.589 -4.35588 -42.9935 7.02889 -18.8748 -5.06168 -16.9408 -24.6638 TIMING: 43388500 CPU: 45492.8, 0.00969707/step Wall: 45492.8, 0.00969707/step, 17.8089 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43388500 1853.7688 10356.2235 6906.4791 90.4720 -81314.9596 643.8014 0.0000 0.0000 24550.1923 -36914.0225 311.9870 -61464.2147 -36722.9065 311.0417 331.8669 382.5957 350425.8666 -31.2363 -30.4645 PRESSURE: 43389000 -480.628 -401.82 -430.766 -401.82 223.932 255.153 -430.766 255.153 -169.467 GPRESSURE: 43389000 -474.77 -397.143 -270.893 -282.215 217.323 98.808 -373.843 214.007 -89.7888 PRESSAVG: 43389000 -29.2971 -82.7178 36.7629 -82.7178 10.9162 -20.8714 36.7629 -20.8714 7.52647 GPRESSAVG: 43389000 -29.0747 -81.771 37.3263 -81.5184 11.6168 -19.2062 37.298 -20.162 8.78056 TIMING: 43389000 CPU: 45497.6, 0.00969012/step Wall: 45497.6, 0.00969012/step, 17.7948 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43389000 1963.8006 10445.4802 6914.5993 92.9730 -81207.8051 521.0373 0.0000 0.0000 24397.0796 -36872.8350 310.0413 -61269.9146 -36693.7130 310.1604 -142.0539 -115.7452 349787.0737 -3.6181 -2.8925 PRESSURE: 43389500 306.977 -60.2456 711.308 -60.2456 -297.403 -193.127 711.308 -193.127 -232.733 GPRESSURE: 43389500 233.582 -26.8874 698.682 -21.2133 -161.275 -172.826 485.341 -167.051 -223.957 PRESSAVG: 43389500 48.8892 -50.7971 71.0888 -50.7971 -6.02252 0.343592 71.0888 0.343592 -24.0762 GPRESSAVG: 43389500 47.598 -50.4432 70.5102 -52.1886 -5.31614 0.0406402 69.9908 -1.31439 -24.5265 TIMING: 43389500 CPU: 45502.4, 0.00956385/step Wall: 45502.4, 0.00956385/step, 17.5616 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43389500 1935.2214 10308.2787 6834.6305 89.9640 -81482.0449 975.6129 0.0000 0.0000 24395.9662 -36942.3711 310.0271 -61338.3373 -36765.3919 310.7103 -74.3864 -50.5498 350512.6479 6.2635 5.9185 LDB: ============= START OF LOAD BALANCING ============== 45506.5 LDB: ============== END OF LOAD BALANCING =============== 45506.5 LDB: =============== DONE WITH MIGRATION ================ 45506.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45506.9 LDB: Largest compute 78 load 0.041828 is 12.7% of average load 0.330235 LDB: Average compute 0.012472 is 3.8% of average load 0.330235 LDB: TIME 45506.9 LOAD: AVG 0.330235 MAX 0.353109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45506.9 LOAD: AVG 0.330235 MAX 0.353109 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45506.9 LOAD: AVG 0.330235 MAX 0.34982 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45506.9 LDB: =============== DONE WITH MIGRATION ================ 45506.9 Info: useSync: 1 useProxySync: 0 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 143.536 87.3019 -272.933 87.3019 -28.0007 203.17 -272.933 203.17 446.35 GPRESSURE: 43390000 201.596 -37.5417 -264.374 14.8986 16.4288 131.236 -392.45 171.714 360.795 PRESSAVG: 43390000 -23.6014 -44.0856 36.7755 -44.0856 -14.857 -26.3514 36.7755 -26.3514 -9.39976 GPRESSAVG: 43390000 -24.1248 -44.595 36.1478 -44.8783 -14.0239 -27.9307 36.7281 -26.5844 -10.5628 TIMING: 43390000 CPU: 45507.4, 0.00993744/step Wall: 45507.4, 0.00993744/step, 18.2462 hours remaining, 3939.058594 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: 43390000 1908.8693 10376.6176 6906.9136 98.9884 -81373.6816 743.0654 0.0000 0.0000 24497.7502 -36841.4771 311.3206 -61339.2273 -36659.0049 310.4493 187.2949 192.9401 350535.1158 -15.9527 -16.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43390000 PRESSURE: 43390500 -300.046 -194.276 530.845 -194.276 -392.279 218.463 530.845 218.463 123.878 GPRESSURE: 43390500 -182.365 -100.494 408.021 -166.641 -355.227 117.387 462.215 222.082 26.8634 PRESSAVG: 43390500 -41.3745 -53.2598 36.1509 -53.2598 14.403 -19.0069 36.1509 -19.0069 -14.7098 GPRESSAVG: 43390500 -41.817 -54.836 34.3676 -50.3313 11.1265 -17.51 36.0157 -19.8471 -12.7785 TIMING: 43390500 CPU: 45512.2, 0.00965356/step Wall: 45512.2, 0.00965356/step, 17.7237 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43390500 1917.6285 10522.0413 6935.8940 104.9767 -81292.8115 570.7159 0.0000 0.0000 24205.2550 -37036.3000 307.6035 -61241.5550 -36854.5397 309.5359 -189.4824 -170.2430 351205.6503 -13.8938 -14.4897 PRESSURE: 43391000 -374.541 58.1978 187.848 58.1978 -148.991 -143.868 187.848 -143.868 -596.922 GPRESSURE: 43391000 -327.183 107.926 213.454 -47.7506 -76.7946 -272.882 -35.1128 -268.117 -645.141 PRESSAVG: 43391000 9.37275 0.535669 -20.3677 0.535669 -9.03301 -64.7521 -20.3677 -64.7521 -0.842712 GPRESSAVG: 43391000 9.4061 0.490599 -18.4971 0.5357 -7.90909 -64.2877 -22.8679 -62.0446 -1.40871 TIMING: 43391000 CPU: 45517, 0.00962603/step Wall: 45517, 0.00962603/step, 17.6718 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43391000 1957.7081 10429.3473 6861.1172 77.1855 -81374.7037 638.7937 0.0000 0.0000 24244.0104 -37166.5415 308.0960 -61410.5519 -36991.2584 309.9179 -373.4850 -349.7064 349983.0982 -0.1677 0.0294 LDB: ============= START OF LOAD BALANCING ============== 45522.1 LDB: ============== END OF LOAD BALANCING =============== 45522.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45522.1 LDB: ============= START OF LOAD BALANCING ============== 45522.4 LDB: Largest compute 77 load 0.041876 is 12.7% of average load 0.329988 LDB: Average compute 0.012458 is 3.8% of average load 0.329988 LDB: TIME 45522.5 LOAD: AVG 0.329988 MAX 0.355567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45522.5 LOAD: AVG 0.329988 MAX 0.355567 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45522.5 LOAD: AVG 0.329988 MAX 0.348516 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45522.5 LDB: =============== DONE WITH MIGRATION ================ 45522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43391500 133.337 -233.342 -250.099 -233.342 -2.08333 205.01 -250.099 205.01 729.261 GPRESSURE: 43391500 227.809 -167.08 -153.207 -241.501 50.1251 219.499 -198.275 305.087 645.024 PRESSAVG: 43391500 -25.745 -17.8585 62.0838 -17.8585 10.3311 -37.3392 62.0838 -37.3392 35.2776 GPRESSAVG: 43391500 -25.8243 -16.326 63.0999 -18.6518 9.34155 -37.4487 64.2395 -35.7365 37.1976 TIMING: 43391500 CPU: 45521.8, 0.00964252/step Wall: 45521.8, 0.00964252/step, 17.7007 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43391500 1908.8607 10408.1207 6832.4949 96.8021 -81595.0337 920.5981 0.0000 0.0000 24441.1023 -36987.0550 310.6007 -61428.1573 -36813.6176 309.5407 286.8380 307.6530 349611.2424 6.6212 6.9050 PRESSURE: 43392000 110.599 -106.989 -76.3342 -106.989 254.058 116.928 -76.3342 116.928 -434.614 GPRESSURE: 43392000 150.661 48.0843 -256.047 77.0134 338.287 -31.7265 -80.8632 110.207 -491.262 PRESSAVG: 43392000 4.04034 -75.4375 3.44303 -75.4375 59.3181 -65.5674 3.44303 -65.5674 10.7944 GPRESSAVG: 43392000 6.30937 -77.8872 1.5288 -74.0696 57.1533 -64.8162 4.1518 -66.3062 10.49 TIMING: 43392000 CPU: 45526.6, 0.0096234/step Wall: 45526.6, 0.0096234/step, 17.6643 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43392000 1945.1621 10418.4628 6926.3709 94.6799 -81474.6989 795.1477 0.0000 0.0000 24454.5764 -36840.2990 310.7719 -61294.8754 -36668.0243 310.2251 -23.3187 -0.7713 350443.9360 24.7176 24.6509 PRESSURE: 43392500 -251.981 -182.948 258.456 -182.948 85.9544 63.7034 258.456 63.7034 3.50292 GPRESSURE: 43392500 -289.277 -101.813 369.84 -179.486 246.909 74.2611 246.276 -35.378 -46.1448 PRESSAVG: 43392500 -38.0191 -27.8485 -17.291 -27.8485 44.5005 -27.1954 -17.291 -27.1954 1.67888 GPRESSAVG: 43392500 -38.6389 -27.1891 -16.9762 -29.8353 46.1797 -25.9931 -18.7155 -25.7249 0.304086 TIMING: 43392500 CPU: 45531.4, 0.00962829/step Wall: 45531.4, 0.00962829/step, 17.6719 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43392500 1893.6473 10413.3365 6871.6038 91.9403 -80964.5088 471.4082 0.0000 0.0000 24514.8596 -36707.7131 311.5380 -61222.5727 -36533.8119 310.5940 -54.1746 -29.5043 351631.5199 2.7201 2.6150 LDB: ============= START OF LOAD BALANCING ============== 45537.5 LDB: ============== END OF LOAD BALANCING =============== 45537.5 LDB: =============== DONE WITH MIGRATION ================ 45537.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45537.9 LDB: Largest compute 2577 load 0.039823 is 12.1% of average load 0.329762 LDB: Average compute 0.012477 is 3.8% of average load 0.329762 LDB: TIME 45537.9 LOAD: AVG 0.329762 MAX 0.355921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45537.9 LOAD: AVG 0.329762 MAX 0.355921 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45537.9 LOAD: AVG 0.329762 MAX 0.348492 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45537.9 LDB: =============== DONE WITH MIGRATION ================ 45537.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43393000 68.0141 -72.8413 -54.796 -72.8413 67.6523 296.172 -54.796 296.172 183.346 GPRESSURE: 43393000 -13.8029 -163.53 11.194 -127.934 110.283 350.598 -30.2086 233.738 226.944 PRESSAVG: 43393000 0.44244 -1.60976 -12.4374 -1.60976 2.48366 -48.2421 -12.4374 -48.2421 17.0508 GPRESSAVG: 43393000 1.35888 -0.841765 -13.3822 -1.26811 0.462668 -48.4394 -12.2735 -46.3889 18.5142 TIMING: 43393000 CPU: 45536.3, 0.00964308/step Wall: 45536.3, 0.00964308/step, 17.6977 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43393000 1951.4003 10365.3434 6951.5979 88.1413 -81317.2898 573.8891 0.0000 0.0000 24598.5281 -36788.3897 312.6013 -61386.9179 -36607.5783 310.9702 106.3374 107.8081 350042.3585 6.6590 6.7786 PRESSURE: 43393500 -344.161 109.646 -81.0305 109.646 -215.977 -264.458 -81.0305 -264.458 -18.5539 GPRESSURE: 43393500 -244.841 72.1512 33.7569 157.32 -108.009 -108.672 -35.582 -277.018 -231.588 PRESSAVG: 43393500 -39.5828 -23.6474 -6.74567 -23.6474 16.8042 -58.4696 -6.74567 -58.4696 18.2632 GPRESSAVG: 43393500 -39.5783 -22.5166 -6.31986 -24.2208 18.5669 -56.7961 -5.38939 -57.2201 18.7069 TIMING: 43393500 CPU: 45541.1, 0.00959966/step Wall: 45541.1, 0.00959966/step, 17.6167 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43393500 1886.5547 10424.0238 6829.0299 83.8322 -81540.7389 841.6356 0.0000 0.0000 24523.5141 -36952.1486 311.6480 -61475.6627 -36770.4697 310.7459 -192.8974 -194.8125 351213.8646 -1.5051 -0.7682 PRESSURE: 43394000 -61.3164 -460.621 131.918 -460.621 346.84 -76.6763 131.918 -76.6763 408.31 GPRESSURE: 43394000 44.5498 -223.983 121.828 -374.675 268.163 -117.259 197.317 8.45106 436.034 PRESSAVG: 43394000 -20.3045 -22.5491 -32.1386 -22.5491 12.4423 2.08112 -32.1386 2.08112 8.45155 GPRESSAVG: 43394000 -20.5628 -23.5348 -34.8945 -20.6927 12.5557 3.15837 -32.9369 2.53607 9.13688 TIMING: 43394000 CPU: 45545.8, 0.00953292/step Wall: 45545.8, 0.00953292/step, 17.4929 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43394000 2018.1057 10454.0023 6917.5173 97.4554 -81140.8107 584.4479 0.0000 0.0000 24520.6307 -36548.6513 311.6114 -61069.2820 -36372.2312 310.9980 231.2779 249.5821 350075.6435 0.1964 0.3766 PRESSURE: 43394500 13.0696 -18.3275 -54.0863 -18.3275 390.384 -1.69924 -54.0863 -1.69924 -74.1834 GPRESSURE: 43394500 68.2099 -5.48843 -130.002 -24.2598 404.124 -12.1068 -181.175 -8.961 -79.9798 PRESSAVG: 43394500 -28.5361 -48.0172 -26.2958 -48.0172 -41.3384 32.5757 -26.2958 32.5757 2.0237 GPRESSAVG: 43394500 -27.422 -47.9251 -26.295 -47.5025 -41.1826 30.4063 -25.1262 32.9471 1.4584 TIMING: 43394500 CPU: 45550.7, 0.00967653/step Wall: 45550.7, 0.00967653/step, 17.7551 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43394500 1895.9356 10450.4416 6916.8123 91.9342 -81483.8319 728.0198 0.0000 0.0000 24459.5916 -36941.0967 310.8357 -61400.6883 -36756.5822 310.6118 109.7569 130.7846 350496.3339 -22.6169 -22.3821 LDB: ============= START OF LOAD BALANCING ============== 45552.9 LDB: ============== END OF LOAD BALANCING =============== 45552.9 LDB: =============== DONE WITH MIGRATION ================ 45552.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45553.2 LDB: Largest compute 100 load 0.041479 is 12.6% of average load 0.328502 LDB: Average compute 0.012420 is 3.8% of average load 0.328502 LDB: TIME 45553.3 LOAD: AVG 0.328502 MAX 0.350534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45553.3 LOAD: AVG 0.328502 MAX 0.350534 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45553.3 LOAD: AVG 0.328502 MAX 0.348024 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45553.3 LDB: =============== DONE WITH MIGRATION ================ 45553.3 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 -249.349 80.7372 -39.2209 80.7372 -144.713 -288.848 -39.2209 -288.848 -294.245 GPRESSURE: 43395000 -58.8545 26.3498 -45.9018 115.63 -124.714 -262.819 -195.901 -297.095 -445.708 PRESSAVG: 43395000 -1.54792 -53.6567 -19.6413 -53.6567 -38.126 -10.0783 -19.6413 -10.0783 -2.39306 GPRESSAVG: 43395000 -1.7696 -52.1271 -18.6297 -53.1925 -37.9991 -9.2631 -22.8645 -10.1076 -2.90718 TIMING: 43395000 CPU: 45555.6, 0.00975862/step Wall: 45555.6, 0.00975862/step, 17.9044 hours remaining, 3939.058594 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: 43395000 1930.6405 10525.4764 6892.9180 90.1157 -81485.9568 663.2420 0.0000 0.0000 24673.9645 -36709.5997 313.5600 -61383.5642 -36520.9080 310.5122 -229.4358 -209.7588 350146.2756 -14.0223 -14.2253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43395000 PRESSURE: 43395500 15.295 -262.475 68.3707 -262.475 -207.037 -314.196 68.3707 -314.196 -834.891 GPRESSURE: 43395500 37.3984 -259.126 107.475 -234.353 -319.481 -358.425 76.6182 -380.593 -655.337 PRESSAVG: 43395500 23.5376 -33.1812 30.0301 -33.1812 15.7345 -63.1892 30.0301 -63.1892 35.9475 GPRESSAVG: 43395500 23.7488 -34.0452 31.0097 -32.4165 17.1644 -62.4436 30.8697 -62.091 35.7252 TIMING: 43395500 CPU: 45560.4, 0.00962725/step Wall: 45560.4, 0.00962725/step, 17.662 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43395500 1988.3238 10526.1852 6904.9660 100.2297 -81545.5738 691.2202 0.0000 0.0000 24377.3313 -36957.3175 309.7903 -61334.6488 -36790.4891 311.7683 -342.2107 -312.4732 350936.9347 25.0732 25.5461 PRESSURE: 43396000 -45.3808 186.282 -55.6324 186.282 -42.2499 90.3712 -55.6324 90.3712 147.687 GPRESSURE: 43396000 -8.74417 39.7078 -236.415 144.508 38.9563 5.93438 172.261 127.991 70.526 PRESSAVG: 43396000 50.0565 -63.1267 -19.14 -63.1267 -51.8644 -61.4414 -19.14 -61.4414 -7.57341 GPRESSAVG: 43396000 50.0992 -61.9321 -18.4357 -64.1855 -51.0739 -61.7279 -17.6322 -61.9396 -7.49483 TIMING: 43396000 CPU: 45565.2, 0.00964694/step Wall: 45565.2, 0.00964694/step, 17.6968 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43396000 1916.7544 10487.3784 6895.2654 97.5561 -81379.8204 551.6005 0.0000 0.0000 24427.3915 -37003.8742 310.4265 -61431.2657 -36818.4591 309.6950 20.0187 33.5794 349827.1659 -3.1271 -2.8232 LDB: ============= START OF LOAD BALANCING ============== 45568.3 LDB: ============== END OF LOAD BALANCING =============== 45568.3 LDB: =============== DONE WITH MIGRATION ================ 45568.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45568.7 LDB: Largest compute 107 load 0.040632 is 12.4% of average load 0.328479 LDB: Average compute 0.012438 is 3.8% of average load 0.328479 LDB: TIME 45568.7 LOAD: AVG 0.328479 MAX 0.349077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45568.7 LOAD: AVG 0.328479 MAX 0.349077 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45568.7 LOAD: AVG 0.328479 MAX 0.346802 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45568.7 LDB: =============== DONE WITH MIGRATION ================ 45568.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43396500 -487.367 126.563 134.111 126.563 -355.161 -54.0674 134.111 -54.0674 -152.712 GPRESSURE: 43396500 -512.562 84.3848 136.604 -7.6204 -139.075 -156.32 -1.63961 90.4747 -196.679 PRESSAVG: 43396500 2.63716 -32.8381 -7.52149 -32.8381 -20.8629 -16.6456 -7.52149 -16.6456 -22.5862 GPRESSAVG: 43396500 3.74897 -34.6258 -7.70789 -33.4947 -19.8802 -17.4396 -7.28 -17.0112 -23.7541 TIMING: 43396500 CPU: 45570, 0.00963029/step Wall: 45570, 0.00963029/step, 17.6649 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43396500 1901.1297 10564.3387 6840.4061 86.0147 -81467.7872 692.8970 0.0000 0.0000 24356.0711 -37026.9298 309.5201 -61383.0009 -36847.0098 310.1007 -331.7467 -282.7721 349818.2356 -13.6040 -13.2951 PRESSURE: 43397000 437.462 -95.3941 -220.652 -95.3941 -365.078 151.636 -220.652 151.636 -186.957 GPRESSURE: 43397000 370.754 -95.4849 -330.298 -101.338 -160.385 226.425 -241.723 107.796 -185.065 PRESSAVG: 43397000 49.5445 -52.8457 33.7633 -52.8457 49.0372 24.7545 33.7633 24.7545 -7.95705 GPRESSAVG: 43397000 49.6552 -52.4621 34.7655 -52.7349 48.1168 25.6466 31.9704 23.3702 -6.41263 TIMING: 43397000 CPU: 45574.8, 0.00958726/step Wall: 45574.8, 0.00958727/step, 17.5846 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43397000 1933.1642 10380.3544 6831.4369 84.4732 -81355.9935 700.1230 0.0000 0.0000 24376.6118 -37049.8302 309.7812 -61426.4419 -36865.4759 309.6039 -38.1908 8.4346 349621.7785 30.2082 30.4531 PRESSURE: 43397500 -221.797 25.5045 -52.4134 25.5045 -274.929 244.803 -52.4134 244.803 -341.514 GPRESSURE: 43397500 -232.11 175.53 -69.4963 31.0892 -241.599 208.153 -111.279 404.556 -293.362 PRESSAVG: 43397500 -4.6954 -4.52901 -54.003 -4.52901 26.3996 -26.504 -54.003 -26.504 -7.13463 GPRESSAVG: 43397500 -2.89089 -4.04971 -54.2771 -5.33226 26.0431 -26.8253 -55.1996 -26.0244 -8.74375 TIMING: 43397500 CPU: 45579.6, 0.0096313/step Wall: 45579.6, 0.0096313/step, 17.6641 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43397500 1827.5307 10443.9223 6940.2925 106.3424 -81136.2479 569.8884 0.0000 0.0000 24353.4126 -36894.8589 309.4863 -61248.2715 -36726.9835 310.5512 -279.4132 -255.6905 352294.4965 4.8565 4.8028 LDB: ============= START OF LOAD BALANCING ============== 45583.7 LDB: ============== END OF LOAD BALANCING =============== 45583.7 LDB: =============== DONE WITH MIGRATION ================ 45583.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45584.1 LDB: Largest compute 2527 load 0.040481 is 12.4% of average load 0.327448 LDB: Average compute 0.012398 is 3.8% of average load 0.327448 LDB: TIME 45584.1 LOAD: AVG 0.327448 MAX 0.357342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45584.1 LOAD: AVG 0.327448 MAX 0.357342 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45584.1 LOAD: AVG 0.327448 MAX 0.34664 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45584.1 LDB: =============== DONE WITH MIGRATION ================ 45584.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43398000 228.335 -213.507 312.424 -213.507 412.599 -175.558 312.424 -175.558 311.477 GPRESSURE: 43398000 237.148 -140.267 118.95 -244.575 354.402 -105.154 408.61 -154.104 383.675 PRESSAVG: 43398000 -38.8843 -48.4602 3.38403 -48.4602 50.3245 3.51712 3.38403 3.51712 34.742 GPRESSAVG: 43398000 -38.7985 -47.617 2.23866 -51.008 50.3782 4.98909 1.89124 2.64343 35.8432 TIMING: 43398000 CPU: 45584.4, 0.0096439/step Wall: 45584.4, 0.0096439/step, 17.6858 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43398000 1919.7759 10463.7384 6846.7240 87.9402 -81325.3352 658.8441 0.0000 0.0000 24295.3489 -37052.9638 308.7485 -61348.3127 -36882.6240 309.4056 317.4702 325.0750 351613.9745 15.3941 15.8076 PRESSURE: 43398500 -574.213 -165.818 314.89 -165.818 -49.2767 -1.40963 314.89 -1.40963 34.3675 GPRESSURE: 43398500 -509.043 -130.827 180.25 -232.279 -146.645 -103.711 333.595 -90.0577 108.642 PRESSAVG: 43398500 12.2818 -12.4928 3.40607 -12.4928 -31.2218 -24.4618 3.40607 -24.4618 -21.4604 GPRESSAVG: 43398500 13.0584 -12.2934 2.39645 -10.5356 -31.5796 -23.8261 4.77471 -26.6258 -19.8003 TIMING: 43398500 CPU: 45589.2, 0.00957474/step Wall: 45589.2, 0.00957473/step, 17.5577 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43398500 1926.1695 10564.2909 6891.6540 95.4251 -81337.8240 618.9390 0.0000 0.0000 24311.4868 -36929.8588 308.9535 -61241.3456 -36759.0159 309.4855 -196.3740 -182.3491 351626.0103 -13.4668 -12.7739 PRESSURE: 43399000 -541.067 25.2787 -36.4052 25.2787 -170.257 6.33306 -36.4052 6.33306 72.8155 GPRESSURE: 43399000 -537.28 -25.7774 -110.241 63.7372 -187.141 68.209 -186.138 -92.1025 181.634 PRESSAVG: 43399000 43.5843 -59.7454 20.1808 -59.7454 -39.9354 -20.5033 20.1808 -20.5033 -14.9436 GPRESSAVG: 43399000 43.4981 -60.8504 20.2919 -59.0249 -41.5988 -17.9412 18.0229 -19.9904 -14.401 TIMING: 43399000 CPU: 45594, 0.00950439/step Wall: 45594, 0.00950439/step, 17.4274 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43399000 1910.8789 10433.4163 6874.4190 88.9063 -81390.7045 697.4696 0.0000 0.0000 24189.2728 -37196.3415 307.4004 -61385.6143 -37022.4012 308.8455 -212.8359 -180.9293 351686.4189 -3.7649 -4.1672 LDB: ============= START OF LOAD BALANCING ============== 45599 LDB: ============== END OF LOAD BALANCING =============== 45599 LDB: =============== DONE WITH MIGRATION ================ 45599 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45599.4 LDB: Largest compute 2463 load 0.041059 is 12.5% of average load 0.329553 LDB: Average compute 0.012423 is 3.8% of average load 0.329553 LDB: TIME 45599.4 LOAD: AVG 0.329553 MAX 0.360469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.06 MB LDB: TIME 45599.4 LOAD: AVG 0.329553 MAX 0.360469 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: TIME 45599.4 LOAD: AVG 0.329553 MAX 0.348334 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.06 MB LDB: ============== END OF LOAD BALANCING =============== 45599.4 LDB: =============== DONE WITH MIGRATION ================ 45599.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43399500 86.8181 -255.655 189.2 -255.655 250.369 114.61 189.2 114.61 -122.541 GPRESSURE: 43399500 194.14 -85.0779 175.896 -298.651 224.731 217.511 240.813 13.5592 -167.629 PRESSAVG: 43399500 -35.5711 -66.2303 56.4705 -66.2303 -5.14304 -22.8559 56.4705 -22.8559 5.66667 GPRESSAVG: 43399500 -35.8538 -65.6928 58.1584 -66.351 -5.27548 -21.5836 59.7629 -22.0088 4.87572 TIMING: 43399500 CPU: 45598.8, 0.0096347/step Wall: 45598.8, 0.00963471/step, 17.665 hours remaining, 3939.058594 MB of memory in use. ENERGY: 43399500 1932.1949 10509.0173 6879.4868 97.4146 -81120.7794 667.0371 0.0000 0.0000 24460.3861 -36575.2425 310.8458 -61035.6286 -36394.8565 311.2847 71.5487 83.7473 351574.0998 -11.6825 -12.0845 PRESSURE: 43400000 -206.016 411.605 182.211 411.605 -717.654 -392.145 182.211 -392.145 -301.727 GPRESSURE: 43400000 -141.887 232.22 216.706 344.335 -654.179 -378.019 296.121 -413.054 -406.654 PRESSAVG: 43400000 -2.23823 12.7119 66.1194 12.7119 -0.662262 -50.9876 66.1194 -50.9876 16.5927 GPRESSAVG: 43400000 -1.95403 11.5427 66.2591 13.0831 -0.822787 -49.1266 64.0582 -50.8294 15.7198 TIMING: 43400000 CPU: 45603.6, 0.00966472/step Wall: 45603.6, 0.00966472/step, 17.7187 hours remaining, 3939.199219 MB of memory 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 2007.2857 10378.2399 6886.6813 87.3326 -81401.5526 578.2738 0.0000 0.0000 24318.5956 -37145.1439 309.0439 -61463.7394 -36961.5337 310.2548 -408.4654 -400.9067 351127.8354 4.5641 4.3143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43400000 WRITING COORDINATES TO DCD FILE AT STEP 43400000 WRITING COORDINATES TO RESTART FILE AT STEP 43400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43400500 53.4129 284.621 68.2305 284.621 -19.3194 107.706 68.2305 107.706 -434.976 GPRESSURE: 43400500 262.433 134.767 -8.14586 136.93 -214.527 79.8043 185.692 -51.5328 -370.055 PRESSAVG: 43400500 -10.48 6.93713 10.8953 6.93713 28.9783 -56.7368 10.8953 -56.7368 -26.1343 GPRESSAVG: 43400500 -10.807 8.39146 9.75212 8.02858 28.0546 -57.6648 9.8329 -56.8376 -23.578 TIMING: 43400500 CPU: 45608.4, 0.00962236/step Wall: 45608.4, 0.00962236/step, 17.6397 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43400500 1924.7251 10464.5606 6857.0768 100.0027 -81488.2274 666.7148 0.0000 0.0000 24367.6066 -37107.5409 309.6667 -61475.1475 -36929.7983 308.7898 -133.6273 -107.3829 350012.7365 -2.5453 -2.1101 LDB: ============= START OF LOAD BALANCING ============== 45614.5 LDB: ============== END OF LOAD BALANCING =============== 45614.5 LDB: =============== DONE WITH MIGRATION ================ 45614.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45614.9 LDB: Largest compute 107 load 0.043189 is 13.0% of average load 0.331347 LDB: Average compute 0.012452 is 3.8% of average load 0.331347 LDB: TIME 45614.9 LOAD: AVG 0.331347 MAX 0.35214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45614.9 LOAD: AVG 0.331347 MAX 0.35214 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45614.9 LOAD: AVG 0.331347 MAX 0.350814 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45614.9 LDB: =============== DONE WITH MIGRATION ================ 45614.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43401000 305.301 -63.5025 102.558 -63.5025 568.78 151.308 102.558 151.308 -240.577 GPRESSURE: 43401000 261.629 -249.115 60.6537 -68.3791 539.573 275.386 360.846 197.899 -89.39 PRESSAVG: 43401000 1.95069 -18.1562 27.5139 -18.1562 2.33751 -27.7803 27.5139 -27.7803 -2.21462 GPRESSAVG: 43401000 -0.124687 -18.7995 26.5381 -18.211 2.54995 -27.9929 29.2481 -27.59 -0.677812 TIMING: 43401000 CPU: 45613.3, 0.00976213/step Wall: 45613.3, 0.00976213/step, 17.8945 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43401000 1931.7052 10485.6165 6845.0522 103.0202 -81777.3172 799.0970 0.0000 0.0000 24240.5136 -37372.3127 308.0516 -61612.8262 -37202.2494 308.6759 211.1681 237.2705 348808.4885 0.6912 0.5825 PRESSURE: 43401500 464.893 -10.8015 188.136 -10.8015 546.321 -166.267 188.136 -166.267 -355.866 GPRESSURE: 43401500 388.088 14.9069 73.4598 63.7735 463.985 -230.37 191.355 -241.67 -135.13 PRESSAVG: 43401500 49.559 -17.0774 -16.8389 -17.0774 -8.14715 -82.8649 -16.8389 -82.8649 -14.2557 GPRESSAVG: 43401500 50.3878 -18.6185 -14.7184 -16.291 -8.1316 -82.0884 -16.6311 -85.9773 -16.1668 TIMING: 43401500 CPU: 45618.1, 0.00965854/step Wall: 45618.1, 0.00965854/step, 17.7033 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43401500 1927.6375 10310.0869 6915.0780 93.4197 -81448.8379 702.8461 0.0000 0.0000 24267.2232 -37232.5466 308.3910 -61499.7697 -37050.8970 308.4449 218.4491 238.9809 350339.4473 9.0520 8.6965 PRESSURE: 43402000 -105.501 -54.087 216.4 -54.087 423.647 100.851 216.4 100.851 -279.995 GPRESSURE: 43402000 9.95191 -76.0932 246.637 -38.7385 333.423 198.241 241.222 101.169 -243.749 PRESSAVG: 43402000 -22.7118 -75.9502 31.8047 -75.9502 15.9955 -51.1609 31.8047 -51.1609 21.8345 GPRESSAVG: 43402000 -24.3664 -77.2312 32.5513 -77.1667 16.748 -52.4043 32.4561 -53.3296 21.122 TIMING: 43402000 CPU: 45623, 0.00968322/step Wall: 45623, 0.00968322/step, 17.7472 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43402000 1890.8996 10304.9163 6926.1670 93.3096 -81476.2410 713.1182 0.0000 0.0000 24459.7293 -37088.1010 310.8374 -61547.8303 -36909.4574 309.9202 12.7170 33.2088 350359.0590 5.0394 4.5012 PRESSURE: 43402500 -127.394 -61.5159 367.59 -61.5159 14.2594 -297.916 367.59 -297.916 -205.291 GPRESSURE: 43402500 -213.244 53.7644 160.597 2.25609 6.57748 -320.328 357.664 -401.006 -18.9708 PRESSAVG: 43402500 -26.6275 -50.812 12.7121 -50.812 0.970246 -46.0922 12.7121 -46.0922 -34.5121 GPRESSAVG: 43402500 -25.2597 -49.8193 12.6422 -50.701 1.26026 -45.6985 11.5917 -45.7438 -36.0595 TIMING: 43402500 CPU: 45627.8, 0.00963552/step Wall: 45627.8, 0.00963552/step, 17.6584 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43402500 1866.6348 10395.2442 6851.3751 102.9894 -81193.6244 617.4263 0.0000 0.0000 24387.3967 -36972.5579 309.9182 -61359.9546 -36794.9832 310.1753 -106.1421 -75.2124 349211.8795 -20.0564 -20.0197 LDB: ============= START OF LOAD BALANCING ============== 45630 LDB: ============== END OF LOAD BALANCING =============== 45630 LDB: =============== DONE WITH MIGRATION ================ 45630 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45630.4 LDB: Largest compute 166 load 0.040140 is 12.1% of average load 0.330560 LDB: Average compute 0.012478 is 3.8% of average load 0.330560 LDB: TIME 45630.4 LOAD: AVG 0.33056 MAX 0.352443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45630.4 LOAD: AVG 0.33056 MAX 0.352443 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45630.4 LOAD: AVG 0.33056 MAX 0.349644 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45630.4 LDB: =============== DONE WITH MIGRATION ================ 45630.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43403000 -149.155 -59.9986 -72.7008 -59.9986 -189.172 245.716 -72.7008 245.716 -344.287 GPRESSURE: 43403000 -155.471 -205.021 -27.936 -88.3091 -194.625 134.293 -158.43 58.5035 -262.988 PRESSAVG: 43403000 -1.60367 0.706086 -69.6642 0.706086 14.084 -3.10897 -69.6642 -3.10897 27.0874 GPRESSAVG: 43403000 -1.85555 1.51922 -68.9455 0.715658 13.4907 -3.85176 -70.3353 -2.77211 27.2241 TIMING: 43403000 CPU: 45632.6, 0.00963976/step Wall: 45632.6, 0.00963976/step, 17.6649 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43403000 1881.0698 10577.8640 6812.7276 97.6267 -81220.0867 572.4836 0.0000 0.0000 24444.7502 -36833.5648 310.6471 -61278.3150 -36652.2124 310.0198 -227.5380 -204.3617 350121.6415 13.1892 12.9531 PRESSURE: 43403500 76.2886 265.732 7.14218 265.732 -681.617 200.049 7.14218 200.049 -584.704 GPRESSURE: 43403500 48.0732 124.544 104.519 349.3 -636.741 164.113 45.6395 160.64 -544.18 PRESSAVG: 43403500 56.9913 -15.0887 50.2246 -15.0887 -67.5392 22.5853 50.2246 22.5853 -15.6427 GPRESSAVG: 43403500 54.9922 -15.3545 49.3692 -13.4246 -67.4796 21.9236 51.5345 23.9381 -15.0023 TIMING: 43403500 CPU: 45637.4, 0.00961494/step Wall: 45637.4, 0.00961494/step, 17.618 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43403500 1921.1893 10579.2233 6887.2950 83.1967 -81353.6822 567.8777 0.0000 0.0000 24332.4387 -36982.4616 309.2198 -61314.9003 -36813.5200 310.7670 -396.6773 -377.6157 350086.2410 -8.7302 -9.1632 PRESSURE: 43404000 194.867 -289.687 260.735 -289.687 260.47 -175.242 260.735 -175.242 44.455 GPRESSURE: 43404000 233.969 -107.992 187.224 -118.363 345.533 -191.57 431.136 -261.189 6.0722 PRESSAVG: 43404000 60.6385 11.6529 -14.4804 11.6529 -64.2293 -33.9563 -14.4804 -33.9563 12.4187 GPRESSAVG: 43404000 62.1831 10.3777 -13.5265 11.2129 -64.4868 -33.9092 -15.9819 -34.8775 14.5357 TIMING: 43404000 CPU: 45642.3, 0.00966635/step Wall: 45642.3, 0.00966635/step, 17.7109 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43404000 1949.4748 10537.6222 6902.8241 88.4824 -81159.4581 513.5452 0.0000 0.0000 24377.2463 -36790.2631 309.7892 -61167.5094 -36624.8579 310.8047 166.5971 195.1916 349294.9951 2.9426 4.0773 LDB: ============= START OF LOAD BALANCING ============== 45645.4 LDB: ============== END OF LOAD BALANCING =============== 45645.4 LDB: =============== DONE WITH MIGRATION ================ 45645.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45645.8 LDB: Largest compute 107 load 0.041418 is 12.5% of average load 0.331683 LDB: Average compute 0.012509 is 3.8% of average load 0.331683 LDB: TIME 45645.8 LOAD: AVG 0.331683 MAX 0.357072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45645.8 LOAD: AVG 0.331683 MAX 0.357072 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45645.8 LOAD: AVG 0.331683 MAX 0.3512 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45645.8 LDB: =============== DONE WITH MIGRATION ================ 45645.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43404500 176.418 546.36 120.603 546.36 246.915 92.4692 120.603 92.4692 153.869 GPRESSURE: 43404500 157.025 479.279 61.2907 482.394 221.141 -21.5856 78.073 -111.423 211.136 PRESSAVG: 43404500 -23.0717 10.8453 17.469 10.8453 38.14 -33.3635 17.469 -33.3635 22.303 GPRESSAVG: 43404500 -22.2046 10.7855 15.4191 12.1641 38.2452 -33.5108 18.3956 -32.8334 21.331 TIMING: 43404500 CPU: 45647.1, 0.00969297/step Wall: 45647.1, 0.00969297/step, 17.7583 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43404500 1890.5474 10584.5216 6937.6007 86.3688 -81283.5908 587.1972 0.0000 0.0000 24346.6756 -36850.6796 309.4007 -61197.3552 -36668.9601 311.1369 192.4005 196.4339 350127.2010 12.4571 12.4572 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 -103.968 85.5101 119.914 85.5101 -166.261 23.8317 119.914 23.8317 -295.334 GPRESSURE: 43405000 -3.68825 182.78 56.7643 284.081 -180.005 -54.7703 6.92785 231.805 -291.007 PRESSAVG: 43405000 3.47574 -43.0198 -13.8743 -43.0198 5.01642 -79.7397 -13.8743 -79.7397 -31.4967 GPRESSAVG: 43405000 3.39381 -41.464 -14.7949 -43.2731 3.81149 -77.9548 -12.8458 -79.5418 -30.7003 TIMING: 43405000 CPU: 45652.1, 0.00989492/step Wall: 45652.1, 0.00989492/step, 18.127 hours remaining, 3939.199219 MB of memory 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 1919.5750 10483.2599 6894.7818 104.2423 -81108.0699 442.4590 0.0000 0.0000 24462.2751 -36801.4767 310.8698 -61263.7519 -36630.4074 310.1314 -188.5213 -158.2335 349776.4847 -7.6682 -7.8317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43405000 PRESSURE: 43405500 524.895 -83.8695 -142.245 -83.8695 372.971 -22.6099 -142.245 -22.6099 484.875 GPRESSURE: 43405500 562.327 -79.2095 -63.1772 -176.985 400.217 -212.782 -56.1809 55.0794 489.535 PRESSAVG: 43405500 -33.2563 -2.46613 21.9683 -2.46613 9.73007 -9.99891 21.9683 -9.99891 -0.320694 GPRESSAVG: 43405500 -34.5604 -3.22199 22.3489 -1.39579 10.8232 -10.0097 22.2399 -10.5599 1.34354 TIMING: 43405500 CPU: 45656.9, 0.0096736/step Wall: 45656.9, 0.0096736/step, 17.7201 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43405500 1915.5913 10369.9004 6934.3988 95.3573 -81801.9645 829.1392 0.0000 0.0000 24472.4509 -37185.1267 310.9991 -61657.5775 -37012.9256 310.2739 460.9136 484.0265 349288.9835 -7.9490 -7.4645 LDB: ============= START OF LOAD BALANCING ============== 45661 LDB: ============== END OF LOAD BALANCING =============== 45661 LDB: =============== DONE WITH MIGRATION ================ 45661 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45661.4 LDB: Largest compute 2463 load 0.043598 is 13.2% of average load 0.329693 LDB: Average compute 0.012461 is 3.8% of average load 0.329693 LDB: TIME 45661.4 LOAD: AVG 0.329693 MAX 0.356317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45661.4 LOAD: AVG 0.329693 MAX 0.356317 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45661.4 LOAD: AVG 0.329693 MAX 0.349167 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45661.4 LDB: =============== DONE WITH MIGRATION ================ 45661.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43406000 -146.001 161.792 -179.494 161.792 -75.1819 -65.3452 -179.494 -65.3452 -144.584 GPRESSURE: 43406000 -19.1284 32.5633 -87.6717 139.461 -199.242 49.0573 -243.458 -27.5747 -93.9952 PRESSAVG: 43406000 -40.8519 -31.3221 30.5439 -31.3221 70.837 35.6238 30.5439 35.6238 23.6267 GPRESSAVG: 43406000 -40.2145 -30.1424 32.0512 -32.5333 70.8838 38.4161 30.7493 36.732 21.3255 TIMING: 43406000 CPU: 45661.8, 0.00971325/step Wall: 45661.8, 0.00971325/step, 17.7914 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43406000 1958.1921 10385.1999 6859.5471 90.4812 -81213.3544 610.1320 0.0000 0.0000 24302.8214 -37006.9806 308.8434 -61309.8020 -36831.4001 310.0608 -121.9224 -104.1218 350650.8673 17.8706 17.3316 PRESSURE: 43406500 272.096 -79.5054 -233.535 -79.5054 24.7259 -393.339 -233.535 -393.339 411.967 GPRESSURE: 43406500 314.252 -20.634 -318.918 -42.6522 31.7802 -450.266 -148.481 -255.969 408.564 PRESSAVG: 43406500 -38.1054 -27.0836 -1.19597 -27.0836 43.4138 -17.7228 -1.19597 -17.7228 -23.6452 GPRESSAVG: 43406500 -37.6351 -26.6249 -1.7821 -25.9714 44.0559 -16.6886 -1.21311 -17.9378 -22.572 TIMING: 43406500 CPU: 45666.6, 0.00974504/step Wall: 45666.6, 0.00974504/step, 17.8483 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43406500 1928.1119 10392.4241 6919.0096 91.0235 -81462.7989 891.5913 0.0000 0.0000 24535.5243 -36705.1142 311.8006 -61240.6385 -36528.5402 310.5650 236.2630 251.5321 351051.4390 -6.1123 -5.3837 PRESSURE: 43407000 269.502 -195.346 -138.235 -195.346 -275.869 50.6292 -138.235 50.6292 -154.334 GPRESSURE: 43407000 182.697 -58.3172 -213.808 -223.36 -255.946 -74.9668 -83.0975 30.6426 -22.5684 PRESSAVG: 43407000 31.8615 -33.5367 -53.1794 -33.5367 -11.3162 -27.4127 -53.1794 -27.4127 -23.7196 GPRESSAVG: 43407000 31.6637 -33.8504 -54.8558 -32.8777 -12.0571 -26.6728 -50.3125 -25.1642 -23.4827 TIMING: 43407000 CPU: 45671.5, 0.00968908/step Wall: 45671.5, 0.00968908/step, 17.7445 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43407000 1895.8905 10580.9178 6942.9120 81.7889 -81081.4138 457.0917 0.0000 0.0000 24473.2519 -36649.5611 311.0093 -61122.8130 -36470.6559 310.4649 -53.5667 -31.9391 350787.1878 -1.0581 -1.2920 LDB: ============= START OF LOAD BALANCING ============== 45676.6 LDB: ============== END OF LOAD BALANCING =============== 45676.6 LDB: =============== DONE WITH MIGRATION ================ 45676.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45677 LDB: Largest compute 2514 load 0.040226 is 12.2% of average load 0.330726 LDB: Average compute 0.012478 is 3.8% of average load 0.330726 LDB: TIME 45677 LOAD: AVG 0.330726 MAX 0.351295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45677 LOAD: AVG 0.330726 MAX 0.351295 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45677 LOAD: AVG 0.330726 MAX 0.349731 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45677 LDB: =============== DONE WITH MIGRATION ================ 45677 Info: useSync: 1 useProxySync: 0 PRESSURE: 43407500 202.074 100.666 -206.353 100.666 -17.7639 41.5699 -206.353 41.5699 244.97 GPRESSURE: 43407500 105.283 75.4084 -271.749 77.7019 141.081 84.1142 -88.6067 -70.1197 191.066 PRESSAVG: 43407500 -0.0117182 26.208 -37.1112 26.208 0.858313 -36.9878 -37.1112 -36.9878 4.41416 GPRESSAVG: 43407500 -0.115226 25.2672 -36.9813 28.0966 0.753294 -36.5265 -37.122 -36.5674 4.82229 TIMING: 43407500 CPU: 45676.3, 0.00972536/step Wall: 45676.3, 0.00972536/step, 17.8096 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43407500 1921.5651 10361.9566 6906.2080 90.8086 -81453.9494 756.5069 0.0000 0.0000 24481.7213 -36935.1829 311.1169 -61416.9042 -36749.8987 311.0666 143.0935 145.8097 350571.5629 1.7536 1.8201 PRESSURE: 43408000 230.714 42.2353 224.913 42.2353 254.216 -85.3986 224.913 -85.3986 511.794 GPRESSURE: 43408000 217.862 -166.797 53.7378 132.573 354.993 -145.28 328.49 -86.9922 498.548 PRESSAVG: 43408000 -2.03983 22.9063 19.5291 22.9063 21.6196 20.8611 19.5291 20.8611 15.5808 GPRESSAVG: 43408000 -2.16295 23.6943 20.0575 22.1824 22.7977 22.1846 18.8817 20.0333 16.3506 TIMING: 43408000 CPU: 45681.2, 0.00976544/step Wall: 45681.2, 0.00976544/step, 17.8816 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43408000 1872.7759 10456.7066 6884.9933 87.7723 -81655.4852 760.3344 0.0000 0.0000 24385.8960 -37207.0066 309.8991 -61592.9026 -37025.5677 309.4192 332.2414 357.1344 350211.9125 11.7202 12.3285 PRESSURE: 43408500 -18.2278 10.5642 -174.286 10.5642 87.1775 215.331 -174.286 215.331 118.954 GPRESSURE: 43408500 36.2923 -75.5304 -94.2145 68.7929 99.4034 154.281 -300.301 21.7051 142.419 PRESSAVG: 43408500 36.5237 -13.4399 35.7764 -13.4399 54.65 -42.3051 35.7764 -42.3051 -12.3528 GPRESSAVG: 43408500 38.9611 -14.3951 36.2817 -11.7494 54.7041 -45.1537 37.1372 -41.3679 -12.6596 TIMING: 43408500 CPU: 45686.1, 0.00970742/step Wall: 45686.1, 0.00970742/step, 17.774 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43408500 1894.5821 10371.5179 6878.4891 109.4266 -81542.2523 745.2684 0.0000 0.0000 24529.7070 -37013.2611 311.7267 -61542.9682 -36828.3380 310.4939 62.6346 92.7048 350188.3768 26.2736 27.0019 LDB: ============= START OF LOAD BALANCING ============== 45692.1 LDB: ============== END OF LOAD BALANCING =============== 45692.1 LDB: =============== DONE WITH MIGRATION ================ 45692.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45692.5 LDB: Largest compute 95 load 0.041172 is 12.4% of average load 0.330793 LDB: Average compute 0.012484 is 3.8% of average load 0.330793 LDB: TIME 45692.5 LOAD: AVG 0.330793 MAX 0.350213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45692.5 LOAD: AVG 0.330793 MAX 0.350213 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45692.5 LOAD: AVG 0.330793 MAX 0.350213 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45692.5 LDB: =============== DONE WITH MIGRATION ================ 45692.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43409000 -399.337 -224.872 102.128 -224.872 -441.247 -51.2786 102.128 -51.2786 508.37 GPRESSURE: 43409000 -371.682 -203.8 97.0647 -341.526 -281.535 -73.4732 163.835 -288.609 401.388 PRESSAVG: 43409000 -43.2742 -3.31979 -25.3124 -3.31979 3.28135 -71.5474 -25.3124 -71.5474 -5.89726 GPRESSAVG: 43409000 -43.4132 -1.37433 -24.2241 -2.47032 1.52751 -70.5822 -25.3093 -72.947 -4.02801 TIMING: 43409000 CPU: 45690.9, 0.00970195/step Wall: 45690.9, 0.00970195/step, 17.7626 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43409000 1935.1928 10368.2359 6862.1919 90.4791 -81193.6831 574.2630 0.0000 0.0000 24141.3738 -37221.9467 306.7917 -61363.3205 -37052.9884 309.7283 -110.7378 -83.9431 350526.6341 -15.2967 -15.3046 PRESSURE: 43409500 -32.4203 -29.4847 -1.71532 -29.4847 223.971 -308.053 -1.71532 -308.053 -41.7203 GPRESSURE: 43409500 -71.6179 85.1172 8.15868 -157.107 173.448 -201.903 76.5427 -344.995 75.4045 PRESSAVG: 43409500 -15.4624 -20.1126 27.7141 -20.1126 43.979 -42.8067 27.7141 -42.8067 6.56314 GPRESSAVG: 43409500 -14.7559 -20.7315 29.8457 -20.3801 43.2256 -43.2804 27.642 -43.2244 5.80709 TIMING: 43409500 CPU: 45695.8, 0.00969877/step Wall: 45695.8, 0.00969877/step, 17.7555 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43409500 1882.4471 10345.2124 6814.6283 87.2260 -81502.1215 644.9565 0.0000 0.0000 24463.9682 -37263.6831 310.8913 -61727.6512 -37083.8723 308.9860 49.9433 59.0782 351677.1484 11.6932 11.4256 WRITING COORDINATES TO DCD FILE AT STEP 43410000 WRITING COORDINATES TO RESTART FILE AT STEP 43410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43410000 -134.47 332.551 -232.889 332.551 -95.9868 453.6 -232.889 453.6 162.34 GPRESSURE: 43410000 -66.0151 247.586 -270.628 182.381 -213.972 435.144 18.5177 509.023 265.372 PRESSAVG: 43410000 20.6759 52.7249 12.6462 52.7249 43.6763 31.781 12.6462 31.781 14.4542 GPRESSAVG: 43410000 20.9659 53.8899 11.5445 53.2639 43.9727 31.8491 11.9636 31.5198 15.0994 TIMING: 43410000 CPU: 45700.6, 0.00965851/step Wall: 45700.6, 0.00965851/step, 17.6804 hours remaining, 3939.199219 MB of memory 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 1903.2733 10371.0185 6868.6678 92.0212 -81085.1406 589.6808 0.0000 0.0000 24372.9412 -36887.5378 309.7345 -61260.4789 -36705.5347 309.1600 -22.7056 -4.8718 351815.7434 26.2688 26.6793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43410000 PRESSURE: 43410500 1.54842 -204.016 242.718 -204.016 -54.8951 267.423 242.718 267.423 -245.889 GPRESSURE: 43410500 48.1471 -132.424 390.381 -187.644 -58.9664 282.296 245.499 342.65 -254.983 PRESSAVG: 43410500 -17.603 20.1025 70.2303 20.1025 -28.1013 38.4497 70.2303 38.4497 18.5391 GPRESSAVG: 43410500 -17.4232 20.297 70.1783 19.7095 -28.7576 36.9712 67.6782 38.519 20.0413 TIMING: 43410500 CPU: 45705.4, 0.00967175/step Wall: 45705.4, 0.00967175/step, 17.7033 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43410500 1907.7387 10462.9166 6887.6428 85.1674 -81179.1720 566.1532 0.0000 0.0000 24458.9529 -36810.6004 310.8276 -61269.5533 -36632.7152 310.6364 -99.7453 -88.6009 351706.4544 -9.0550 -8.7132 LDB: ============= START OF LOAD BALANCING ============== 45707.6 LDB: ============== END OF LOAD BALANCING =============== 45707.6 LDB: =============== DONE WITH MIGRATION ================ 45707.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45708 LDB: Largest compute 2514 load 0.041344 is 12.6% of average load 0.329148 LDB: Average compute 0.012436 is 3.8% of average load 0.329148 LDB: TIME 45708 LOAD: AVG 0.329148 MAX 0.350512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45708 LOAD: AVG 0.329148 MAX 0.350512 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45708 LOAD: AVG 0.329148 MAX 0.346101 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45708 LDB: =============== DONE WITH MIGRATION ================ 45708 Info: useSync: 1 useProxySync: 0 PRESSURE: 43411000 -125.77 59.2905 97.5105 59.2905 159.127 290.639 97.5105 290.639 -349.507 GPRESSURE: 43411000 -75.3162 114.315 153.757 -59.7463 136.17 333.951 118.309 150.845 -364.109 PRESSAVG: 43411000 -8.57825 8.2078 -12.3602 8.2078 -2.30257 41.3038 -12.3602 41.3038 19.7605 GPRESSAVG: 43411000 -7.27827 8.18722 -11.6328 8.34206 -3.17205 41.1416 -11.5507 40.6272 20.3615 TIMING: 43411000 CPU: 45710.3, 0.00968553/step Wall: 45710.3, 0.00968553/step, 17.7272 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43411000 1915.7672 10468.0948 6902.5721 87.7534 -81360.1597 681.0569 0.0000 0.0000 24587.9015 -36717.0138 312.4663 -61304.9153 -36529.3774 311.2556 -105.3833 -101.0850 350178.7350 2.9599 3.3037 PRESSURE: 43411500 190.446 -52.4611 73.9451 -52.4611 688.748 64.4227 73.9451 64.4227 155.277 GPRESSURE: 43411500 222.46 -140.912 -72.1318 -56.1039 751.494 139.625 58.0841 34.1079 141.87 PRESSAVG: 43411500 21.3509 -41.6085 7.9891 -41.6085 0.806642 26.5293 7.9891 26.5293 -10.8697 GPRESSAVG: 43411500 20.978 -43.2389 7.01488 -40.8362 -0.276789 26.151 9.86462 27.8376 -10.9147 TIMING: 43411500 CPU: 45715.1, 0.0096784/step Wall: 45715.1, 0.0096784/step, 17.7128 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43411500 1914.5564 10386.1683 6878.0394 89.4001 -81295.6498 552.2632 0.0000 0.0000 24711.9956 -36763.2268 314.0433 -61475.2224 -36585.8619 311.3209 344.8239 371.9414 349023.1719 3.7626 3.2622 PRESSURE: 43412000 59.8302 117.01 36.2888 117.01 -73.7053 279.736 36.2888 279.736 272.316 GPRESSURE: 43412000 139.782 89.8156 -26.6941 44.8359 -50.6486 241.403 117.776 131.864 184.356 PRESSAVG: 43412000 -39.5593 -23.1652 34.6085 -23.1652 40.9482 18.4104 34.6085 18.4104 -22.9101 GPRESSAVG: 43412000 -39.9935 -21.7104 35.7133 -23.4417 41.2875 18.8893 34.2343 17.3514 -22.5025 TIMING: 43412000 CPU: 45719.9, 0.00965116/step Wall: 45719.9, 0.00965116/step, 17.6616 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43412000 1911.0982 10491.0363 6855.7517 88.0402 -81211.8225 647.5714 0.0000 0.0000 24530.7683 -36687.5563 311.7402 -61218.3246 -36506.4416 311.9437 86.1470 91.1632 350319.6958 -7.1738 -7.0695 LDB: ============= START OF LOAD BALANCING ============== 45723.1 LDB: ============== END OF LOAD BALANCING =============== 45723.1 LDB: =============== DONE WITH MIGRATION ================ 45723.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45723.5 LDB: Largest compute 2558 load 0.039784 is 12.1% of average load 0.329019 LDB: Average compute 0.012446 is 3.8% of average load 0.329019 LDB: TIME 45723.5 LOAD: AVG 0.329019 MAX 0.350309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45723.5 LOAD: AVG 0.329019 MAX 0.350309 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45723.5 LOAD: AVG 0.329019 MAX 0.348396 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45723.5 LDB: =============== DONE WITH MIGRATION ================ 45723.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43412500 -40.1539 -322.7 -14.2259 -322.7 -165.761 -170.55 -14.2259 -170.55 -175.575 GPRESSURE: 43412500 26.3817 -127.644 40.1104 -234.021 -52.9628 -172.232 -57.6909 -191.071 -302.743 PRESSAVG: 43412500 25.7013 18.8331 38.8361 18.8331 1.16994 -28.847 38.8361 -28.847 -20.4909 GPRESSAVG: 43412500 27.6488 18.5056 39.424 18.5775 0.802177 -27.3728 38.9083 -27.7775 -20.3475 TIMING: 43412500 CPU: 45724.8, 0.00969305/step Wall: 45724.8, 0.00969305/step, 17.7369 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43412500 1969.6774 10467.5160 6866.9691 83.2934 -81266.2012 610.3414 0.0000 0.0000 24232.9295 -37035.4745 307.9552 -61268.4040 -36864.5734 310.7379 -127.1632 -109.7748 351604.8495 2.1268 2.7012 PRESSURE: 43413000 133.334 -162.559 280.972 -162.559 55.6888 -304.876 280.972 -304.876 73.7351 GPRESSURE: 43413000 149.841 -151.274 176.025 -94.5791 52.8424 -298.06 254.904 -451.767 115.68 PRESSAVG: 43413000 7.03657 -13.8887 43.0258 -13.8887 -33.7323 21.992 43.0258 21.992 -4.4966 GPRESSAVG: 43413000 5.75845 -13.6366 41.9293 -12.3678 -34.9557 21.2462 41.2411 22.4836 -2.69954 TIMING: 43413000 CPU: 45729.6, 0.0097103/step Wall: 45729.6, 0.0097103/step, 17.7672 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43413000 1944.8165 10419.5390 6889.2728 90.8608 -81752.9677 926.7403 0.0000 0.0000 24356.1437 -37125.5945 309.5210 -61481.7382 -36947.2407 309.7193 87.5860 106.1211 351129.1409 -10.3975 -10.6323 PRESSURE: 43413500 308.776 -376.419 -297.954 -376.419 25.1558 -371.744 -297.954 -371.744 -63.5169 GPRESSURE: 43413500 370.186 -164.882 -173.427 -365.214 53.7305 -372.749 -205.03 -353.074 -64.1742 PRESSAVG: 43413500 17.8814 21.4322 -9.46407 21.4322 -44.3858 -7.51055 -9.46407 -7.51055 -5.30258 GPRESSAVG: 43413500 18.4287 24.0469 -9.45528 20.3244 -43.799 -9.2947 -5.8783 -9.18317 -5.2838 TIMING: 43413500 CPU: 45734.5, 0.00967423/step Wall: 45734.5, 0.00967423/step, 17.6998 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43413500 1877.2273 10225.7353 6921.1976 90.7575 -81452.7881 694.2023 0.0000 0.0000 24268.5676 -37375.1004 308.4081 -61643.6680 -37207.7183 308.5798 90.1384 119.9140 350002.9207 -10.6023 -10.2180 LDB: ============= START OF LOAD BALANCING ============== 45738.6 LDB: ============== END OF LOAD BALANCING =============== 45738.6 LDB: =============== DONE WITH MIGRATION ================ 45738.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45739 LDB: Largest compute 77 load 0.039465 is 12.0% of average load 0.329582 LDB: Average compute 0.012479 is 3.8% of average load 0.329582 LDB: TIME 45739 LOAD: AVG 0.329582 MAX 0.352879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45739 LOAD: AVG 0.329582 MAX 0.352879 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45739 LOAD: AVG 0.329582 MAX 0.348962 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45739 LDB: =============== DONE WITH MIGRATION ================ 45739 Info: useSync: 1 useProxySync: 0 PRESSURE: 43414000 -458.019 727.468 -88.5814 727.468 29.2163 -238.248 -88.5814 -238.248 -274.387 GPRESSURE: 43414000 -250.228 485.266 -170.221 555.662 -74.2939 -175.22 34.1503 -220.211 -337.41 PRESSAVG: 43414000 -24.0285 1.13532 -45.5799 1.13532 26.0586 27.5647 -45.5799 27.5647 -4.40211 GPRESSAVG: 43414000 -25.4586 0.858322 -45.8306 0.204279 26.7926 30.3854 -45.7261 28.1558 -4.32285 TIMING: 43414000 CPU: 45739.3, 0.00966581/step Wall: 45739.3, 0.00966582/step, 17.6831 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43414000 1928.0225 10361.8526 6834.8953 82.9663 -81660.5000 834.7574 0.0000 0.0000 24306.0995 -37311.9065 308.8851 -61618.0059 -37142.9347 308.2227 -234.3967 -220.6438 351253.6260 -0.7907 -0.9963 PRESSURE: 43414500 -43.9643 156.39 -250.04 156.39 -224.822 106.733 -250.04 106.733 -57.184 GPRESSURE: 43414500 64.6587 49.3367 -302.647 -31.7898 -273.643 117.52 -286.02 240.229 -41.5027 PRESSAVG: 43414500 0.375316 31.6252 17.0686 31.6252 10.13 19.3703 17.0686 19.3703 3.14903 GPRESSAVG: 43414500 2.69535 29.9448 16.4704 30.3208 8.87216 17.7163 17.7683 20.727 2.66423 TIMING: 43414500 CPU: 45744.1, 0.00963905/step Wall: 45744.1, 0.00963905/step, 17.6328 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43414500 1953.5981 10329.7891 6877.0130 88.2695 -81147.5439 553.7920 0.0000 0.0000 24158.7919 -37186.2903 307.0131 -61345.0821 -37006.9733 309.2778 -108.6567 -83.4955 351094.0891 4.5514 4.7439 PRESSURE: 43415000 -128.894 77.8134 468.633 77.8134 -690.215 138.111 468.633 138.111 -39.1562 GPRESSURE: 43415000 -274.054 117.22 335.774 113.585 -503.461 -40.2556 604.657 75.0612 -34.4598 PRESSAVG: 43415000 -31.7756 33.9926 34.8268 33.9926 41.0012 79.3099 34.8268 79.3099 28.7206 GPRESSAVG: 43415000 -32.2963 35.4238 36.4056 32.0135 42.9255 80.1085 32.9971 78.5359 27.7642 TIMING: 43415000 CPU: 45748.9, 0.00954668/step Wall: 45748.9, 0.00954668/step, 17.4625 hours remaining, 3939.199219 MB of memory 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 1910.6950 10440.3189 6885.8335 84.9432 -81218.7316 545.9352 0.0000 0.0000 24310.8071 -37040.1987 308.9449 -61351.0058 -36865.8914 309.4986 -286.0881 -270.6583 349182.6948 12.6488 12.7978 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 ============== 45754 LDB: ============== END OF LOAD BALANCING =============== 45754 LDB: =============== DONE WITH MIGRATION ================ 45754 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45754.4 LDB: Largest compute 2463 load 0.042118 is 12.7% of average load 0.330341 LDB: Average compute 0.012449 is 3.8% of average load 0.330341 LDB: TIME 45754.4 LOAD: AVG 0.330341 MAX 0.353835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45754.4 LOAD: AVG 0.330341 MAX 0.353835 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45754.4 LOAD: AVG 0.330341 MAX 0.349253 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45754.4 LDB: =============== DONE WITH MIGRATION ================ 45754.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43415500 56.7029 110.117 108.391 110.117 -312.608 80.2593 108.391 80.2593 145.193 GPRESSURE: 43415500 84.1893 147.639 53.3015 -1.19309 -288.46 -70.5422 -51.6912 -7.50242 67.2319 PRESSAVG: 43415500 -2.29674 24.5384 -10.4706 24.5384 5.40544 71.084 -10.4706 71.084 16.6731 GPRESSAVG: 43415500 -0.0309561 24.7487 -10.5374 25.6227 5.51553 70.004 -11.1893 73.5355 17.1397 TIMING: 43415500 CPU: 45753.8, 0.00969047/step Wall: 45753.8, 0.00969047/step, 17.7241 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43415500 1915.4142 10503.9842 6847.6551 94.4503 -81305.9983 654.7865 0.0000 0.0000 24309.9532 -36979.7548 308.9340 -61289.7080 -36807.6267 309.5999 -36.9039 -45.6796 351833.3717 6.5939 7.5414 PRESSURE: 43416000 -491.201 -85.3166 -125.264 -85.3166 -486.82 108.789 -125.264 108.789 -334.025 GPRESSURE: 43416000 -399.112 -6.58166 -94.1567 -77.0092 -482.636 108.243 -361.615 214.697 -367.423 PRESSAVG: 43416000 -17.6595 -21.4475 37.6113 -21.4475 10.261 47.3475 37.6113 47.3475 -17.0462 GPRESSAVG: 43416000 -17.5309 -19.5344 37.6593 -22.1655 8.66581 47.6282 37.3724 45.7239 -15.9708 TIMING: 43416000 CPU: 45758.5, 0.00957643/step Wall: 45758.5, 0.00957643/step, 17.5142 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43416000 1876.2368 10391.7407 6826.3727 88.9235 -80963.8294 537.7818 0.0000 0.0000 24261.4194 -36981.3543 308.3173 -61242.7738 -36804.5320 309.7830 -437.3482 -416.3904 351469.4603 -8.1482 -8.2786 PRESSURE: 43416500 501.307 164.082 -244.042 164.082 166.711 -349.99 -244.042 -349.99 248.515 GPRESSURE: 43416500 545.254 210.469 -267.168 64.1047 130.171 -343.061 -292.775 -227.682 342.507 PRESSAVG: 43416500 27.4985 -24.2764 4.81101 -24.2764 1.24633 -12.2229 4.81101 -12.2229 22.6654 GPRESSAVG: 43416500 27.085 -26.4848 5.06018 -25.0516 1.54085 -12.6798 5.09597 -10.9295 21.8548 TIMING: 43416500 CPU: 45763.3, 0.00960069/step Wall: 45763.3, 0.00960069/step, 17.5573 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43416500 1876.6030 10314.4400 6776.2989 87.4758 -81112.6826 627.0371 0.0000 0.0000 24592.3845 -36838.4433 312.5232 -61430.8278 -36656.7882 310.3269 305.5112 339.3108 350423.6109 17.1367 16.8269 LDB: ============= START OF LOAD BALANCING ============== 45769.4 LDB: ============== END OF LOAD BALANCING =============== 45769.4 LDB: =============== DONE WITH MIGRATION ================ 45769.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45769.8 LDB: Largest compute 109 load 0.044818 is 13.6% of average load 0.328804 LDB: Average compute 0.012419 is 3.8% of average load 0.328804 LDB: TIME 45769.8 LOAD: AVG 0.328804 MAX 0.353822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45769.8 LOAD: AVG 0.328804 MAX 0.353822 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45769.8 LOAD: AVG 0.328804 MAX 0.348348 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45769.8 LDB: =============== DONE WITH MIGRATION ================ 45769.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43417000 -75.5259 252.857 -291.381 252.857 -110.676 -138.662 -291.381 -138.662 -233.742 GPRESSURE: 43417000 -145.487 160.024 -238.645 206.629 -79.9595 -234.378 -388.484 -220.985 -152.266 PRESSAVG: 43417000 24.3576 -38.2884 -25.6135 -38.2884 -17.53 -16.1595 -25.6135 -16.1595 8.96709 GPRESSAVG: 43417000 24.9334 -38.849 -26.9055 -39.5572 -15.7736 -14.5121 -26.1797 -17.8582 8.0958 TIMING: 43417000 CPU: 45768.2, 0.00966026/step Wall: 45768.2, 0.00966026/step, 17.6649 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43417000 1907.7434 10519.4059 6879.7685 91.9695 -81451.0473 771.3583 0.0000 0.0000 24604.0453 -36676.7564 312.6714 -61280.8018 -36502.6408 311.6046 -139.9814 -125.9042 352582.7759 5.2649 5.7519 PRESSURE: 43417500 529.307 -55.2382 -75.0772 -55.2382 -423.202 -309.432 -75.0772 -309.432 213.107 GPRESSURE: 43417500 587.504 -24.0743 13.424 -122.373 -346.989 -227.842 -183.999 -247.549 157.519 PRESSAVG: 43417500 -17.5531 16.1962 -55.8838 16.1962 -27.6546 40.2018 -55.8838 40.2018 20.6099 GPRESSAVG: 43417500 -16.4437 17.8291 -55.7717 17.712 -27.8682 40.3104 -54.1901 39.3697 22.1522 TIMING: 43417500 CPU: 45772.9, 0.00954174/step Wall: 45772.9, 0.00954174/step, 17.4468 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43417500 1943.0471 10444.1010 6886.5271 92.3147 -81349.6475 802.4195 0.0000 0.0000 24509.9069 -36671.3311 311.4751 -61181.2380 -36484.6815 312.0629 106.4040 132.6781 352084.3390 -8.1993 -7.3866 PRESSURE: 43418000 -101.119 -240.755 153.141 -240.755 69.2722 141.109 153.141 141.109 -794.27 GPRESSURE: 43418000 -154.237 -240.162 155.624 -283.998 6.7841 29.4084 222.887 266.205 -606.383 PRESSAVG: 43418000 -21.5478 -19.0498 -6.71168 -19.0498 -32.6399 40.5125 -6.71168 40.5125 4.11691 GPRESSAVG: 43418000 -22.5552 -18.9775 -5.80829 -19.0148 -32.6151 40.9539 -6.7445 41.9915 4.14891 TIMING: 43418000 CPU: 45777.7, 0.00952791/step Wall: 45777.7, 0.00952791/step, 17.4202 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43418000 1978.2460 10363.4422 6844.6335 84.2414 -81398.6802 705.8876 0.0000 0.0000 24551.3130 -36870.9165 312.0013 -61422.2295 -36691.8268 311.2923 -275.3720 -251.2786 351677.1816 -16.6903 -17.0071 PRESSURE: 43418500 421.002 126.65 -203.31 126.65 253.686 23.0996 -203.31 23.0996 -12.7673 GPRESSURE: 43418500 273.776 -36.2256 -218.2 160.331 277.523 -17.0861 -369.11 -38.5573 119.994 PRESSAVG: 43418500 -51.254 24.8737 -4.35335 24.8737 25.4382 35.311 -4.35335 35.311 3.8467 GPRESSAVG: 43418500 -49.8356 23.596 -4.46843 23.8721 26.1033 35.1762 -7.16717 35.2923 2.32169 TIMING: 43418500 CPU: 45782.5, 0.00959972/step Wall: 45782.5, 0.00959972/step, 17.5502 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43418500 1909.0209 10422.9367 6877.8442 99.0065 -81605.5265 854.1394 0.0000 0.0000 24489.3837 -36953.1950 311.2143 -61442.5787 -36768.2857 310.1727 220.6402 223.7640 352270.9926 -7.3230 -7.1369 LDB: ============= START OF LOAD BALANCING ============== 45784.7 LDB: ============== END OF LOAD BALANCING =============== 45784.7 LDB: =============== DONE WITH MIGRATION ================ 45784.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45785.1 LDB: Largest compute 112 load 0.041373 is 12.6% of average load 0.328924 LDB: Average compute 0.012399 is 3.8% of average load 0.328924 LDB: TIME 45785.1 LOAD: AVG 0.328924 MAX 0.356193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45785.1 LOAD: AVG 0.328924 MAX 0.356193 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45785.1 LOAD: AVG 0.328924 MAX 0.348349 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45785.1 LDB: =============== DONE WITH MIGRATION ================ 45785.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43419000 166.358 80.9202 -74.155 80.9202 330.198 -137.756 -74.155 -137.756 334.442 GPRESSURE: 43419000 252.406 72.724 -62.6696 94.7328 257.973 -87.9904 -61.4461 -104.324 438.073 PRESSAVG: 43419000 44.4181 6.32451 45.0526 6.32451 53.3965 43.6856 45.0526 43.6856 -45.373 GPRESSAVG: 43419000 43.9803 6.32479 44.8637 7.23297 53.1704 43.0668 46.2501 43.1525 -44.6848 TIMING: 43419000 CPU: 45787.3, 0.00962864/step Wall: 45787.3, 0.00962864/step, 17.6017 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43419000 1949.4195 10404.4025 6894.7588 86.7194 -81297.6769 580.1911 0.0000 0.0000 24248.6146 -37133.5709 308.1545 -61382.1855 -36952.9053 310.7951 276.9997 316.1506 351542.7527 17.4805 17.4886 PRESSURE: 43419500 368.456 -165.038 177.432 -165.038 348.389 -240.387 177.432 -240.387 198.968 GPRESSURE: 43419500 507.054 0.94788 122.255 -63.6116 424.204 -152.938 8.21116 -186.583 12.5504 PRESSAVG: 43419500 15.5228 72.4179 -24.3409 72.4179 -9.15821 7.06094 -24.3409 7.06094 -29.9891 GPRESSAVG: 43419500 16.5478 71.1516 -22.6975 72.3222 -10.1894 7.00737 -24.6007 6.90179 -28.6061 TIMING: 43419500 CPU: 45792.1, 0.00961544/step Wall: 45792.1, 0.00961544/step, 17.5762 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43419500 1898.8623 10382.1458 6876.8806 103.2263 -81455.8018 798.0170 0.0000 0.0000 24423.4523 -36973.2175 310.3764 -61396.6698 -36805.1745 309.3372 305.2709 314.6028 351253.0167 -7.8748 -7.4159 PRESSURE: 43420000 35.7351 21.9213 179.123 21.9213 60.3978 240.268 179.123 240.268 -328.074 GPRESSURE: 43420000 151.169 -25.5994 80.4001 238.072 13.7876 333.678 213.366 149.6 -360.265 PRESSAVG: 43420000 12.2639 22.8644 46.9347 22.8644 -39.4227 -3.60102 46.9347 -3.60102 -9.47279 GPRESSAVG: 43420000 12.162 25.1466 46.5242 22.4041 -39.6272 -3.86441 44.6734 -4.84855 -9.14579 TIMING: 43420000 CPU: 45796.9, 0.00961773/step Wall: 45796.9, 0.00961773/step, 17.5791 hours remaining, 3939.199219 MB of memory 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 1931.5143 10459.9313 6838.7309 94.7348 -81210.7504 544.4520 0.0000 0.0000 24343.7239 -36997.6633 309.3632 -61341.3872 -36824.1728 309.5487 -77.3136 -65.1028 352040.3749 -12.2105 -12.2037 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 ============== 45800.1 LDB: ============== END OF LOAD BALANCING =============== 45800.1 LDB: =============== DONE WITH MIGRATION ================ 45800.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45800.5 LDB: Largest compute 95 load 0.040996 is 12.4% of average load 0.329672 LDB: Average compute 0.012467 is 3.8% of average load 0.329672 LDB: TIME 45800.5 LOAD: AVG 0.329672 MAX 0.352455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45800.5 LOAD: AVG 0.329672 MAX 0.352455 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45800.5 LOAD: AVG 0.329672 MAX 0.348821 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45800.5 LDB: =============== DONE WITH MIGRATION ================ 45800.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43420500 -141.614 159.604 111.677 159.604 126.469 140.746 111.677 140.746 -236.55 GPRESSURE: 43420500 -22.2044 228.416 41.7333 223.213 41.6148 109.248 242.104 154.092 -282.697 PRESSAVG: 43420500 -41.5842 -26.6084 25.1393 -26.6084 57.7225 39.0322 25.1393 39.0322 18.0837 GPRESSAVG: 43420500 -41.5991 -26.3097 24.7539 -25.4693 59.4384 39.2334 25.2214 38.2794 17.6825 TIMING: 43420500 CPU: 45801.8, 0.00974748/step Wall: 45801.8, 0.00974749/step, 17.8149 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43420500 1986.4116 10671.9855 6856.6872 94.3787 -81588.3156 776.4264 0.0000 0.0000 24402.1349 -36800.2914 310.1055 -61202.4263 -36626.6084 310.6029 -83.8983 -87.7621 350652.9646 11.4073 11.8406 PRESSURE: 43421000 -175.65 62.629 -169.962 62.629 -293.206 15.9106 -169.962 15.9106 -510.697 GPRESSURE: 43421000 -28.7785 46.537 -152.767 53.4289 -291.895 -39.3211 -12.6796 177.341 -589.972 PRESSAVG: 43421000 -9.54012 66.7966 -18.6699 66.7966 -42.3455 27.6015 -18.6699 27.6015 3.66993 GPRESSAVG: 43421000 -9.96346 67.2704 -18.222 66.5411 -45.0716 27.3057 -18.227 27.8825 3.59274 TIMING: 43421000 CPU: 45806.6, 0.00962767/step Wall: 45806.6, 0.00962767/step, 17.5946 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43421000 1963.1288 10460.2050 6892.1092 83.0255 -81265.7510 637.2446 0.0000 0.0000 24556.7720 -36673.2659 312.0707 -61230.0378 -36491.2918 311.3696 -326.5178 -303.5487 351031.4720 -16.0719 -17.1474 PRESSURE: 43421500 342.49 -253.716 169.834 -253.716 72.6573 212.052 169.834 212.052 -264.859 GPRESSURE: 43421500 326.351 -200.012 6.82494 -188.685 33.3829 207.15 329.099 59.3175 -172.21 PRESSAVG: 43421500 -4.61983 31.7369 -9.8429 31.7369 -23.7554 54.2506 -9.8429 54.2506 9.52362 GPRESSAVG: 43421500 -4.90898 32.2995 -12.0636 31.7169 -23.0933 56.3353 -8.40897 54.1689 9.31986 TIMING: 43421500 CPU: 45811.4, 0.00959487/step Wall: 45811.4, 0.00959487/step, 17.5333 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43421500 1914.3153 10399.8122 6898.8388 103.7690 -81263.4069 625.4669 0.0000 0.0000 24400.9135 -36920.2912 310.0900 -61321.2046 -36743.8149 310.8983 50.0959 62.5081 350302.7591 -6.2839 -6.2275 LDB: ============= START OF LOAD BALANCING ============== 45815.5 LDB: ============== END OF LOAD BALANCING =============== 45815.5 LDB: =============== DONE WITH MIGRATION ================ 45815.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45815.9 LDB: Largest compute 111 load 0.041094 is 12.4% of average load 0.330217 LDB: Average compute 0.012463 is 3.8% of average load 0.330217 LDB: TIME 45815.9 LOAD: AVG 0.330217 MAX 0.351604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45815.9 LOAD: AVG 0.330217 MAX 0.351604 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45815.9 LOAD: AVG 0.330217 MAX 0.349159 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45815.9 LDB: =============== DONE WITH MIGRATION ================ 45815.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43422000 -280.149 107.956 155.985 107.956 -262.853 281.776 155.985 281.776 -292.36 GPRESSURE: 43422000 -282.812 108.811 181.027 -4.45915 -119.827 385.763 148.56 337.613 -331.69 PRESSAVG: 43422000 -22.6528 -11.5596 38.8818 -11.5596 26.2699 38.6092 38.8818 38.6092 19.2251 GPRESSAVG: 43422000 -24.7181 -14.0327 40.6757 -12.232 27.507 39.2447 39.0216 41.2332 18.6013 TIMING: 43422000 CPU: 45816.2, 0.00959273/step Wall: 45816.2, 0.00959273/step, 17.5281 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43422000 1939.6174 10311.9289 6826.1259 95.5393 -81487.2162 824.3588 0.0000 0.0000 24296.2807 -37193.3652 308.7603 -61489.6460 -37025.0152 310.1334 -278.4541 -244.7765 351028.4312 7.6141 7.1301 PRESSURE: 43422500 563.72 197.252 304.663 197.252 388.98 -52.876 304.663 -52.876 -145.898 GPRESSURE: 43422500 561.448 19.2272 298.022 210.942 350.217 -123.254 75.2273 -104.77 -109.232 PRESSAVG: 43422500 14.5036 52.8204 6.55438 52.8204 23.1455 59.0793 6.55438 59.0793 -5.46653 GPRESSAVG: 43422500 16.8909 52.4527 7.58703 54.6995 22.045 57.2402 5.71409 58.7638 -6.03019 TIMING: 43422500 CPU: 45821, 0.00962484/step Wall: 45821, 0.00962484/step, 17.5854 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43422500 1957.9398 10446.9046 6860.3820 89.5825 -81607.1061 772.1466 0.0000 0.0000 24504.9966 -36975.1540 311.4127 -61480.1507 -36798.8622 310.0757 268.9340 267.4778 350192.9541 10.7275 10.9686 PRESSURE: 43423000 -711.17 159.218 -158.635 159.218 -541.327 190.795 -158.635 190.795 277.356 GPRESSURE: 43423000 -520.099 211.961 -225.065 -43.5574 -420.127 116.278 -22.617 290.059 74.3449 PRESSAVG: 43423000 27.0848 -6.84625 -70.561 -6.84625 17.5418 35.125 -70.561 35.125 -2.43898 GPRESSAVG: 43423000 26.1651 -5.22193 -72.3629 -8.19944 18.6812 34.5242 -71.2441 37.3486 -2.08587 TIMING: 43423000 CPU: 45825.9, 0.00964377/step Wall: 45825.9, 0.00964377/step, 17.6186 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43423000 1947.9069 10412.6368 6837.7500 99.1398 -80859.5642 322.9399 0.0000 0.0000 24331.3304 -36907.8604 309.2057 -61239.1908 -36728.8331 310.3244 -325.0471 -288.6270 350465.0376 14.0625 14.2535 LDB: ============= START OF LOAD BALANCING ============== 45830.9 LDB: ============== END OF LOAD BALANCING =============== 45830.9 LDB: =============== DONE WITH MIGRATION ================ 45830.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45831.3 LDB: Largest compute 2515 load 0.042351 is 12.8% of average load 0.330265 LDB: Average compute 0.012441 is 3.8% of average load 0.330265 LDB: TIME 45831.3 LOAD: AVG 0.330265 MAX 0.352509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45831.3 LOAD: AVG 0.330265 MAX 0.352509 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45831.3 LOAD: AVG 0.330265 MAX 0.348924 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45831.3 LDB: =============== DONE WITH MIGRATION ================ 45831.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43423500 9.22856 9.11195 738.078 9.11195 156.523 -318.738 738.078 -318.738 -32.8406 GPRESSURE: 43423500 55.1187 68.2759 635.935 -115.999 204.797 -341.187 437.219 -162.511 -10.2961 PRESSAVG: 43423500 0.300722 -42.6807 20.4806 -42.6807 27.5046 19.0133 20.4806 19.0133 -4.25104 GPRESSAVG: 43423500 0.660785 -44.8447 21.2067 -40.3304 28.354 19.8277 19.9048 17.535 -5.35493 TIMING: 43423500 CPU: 45830.7, 0.00965403/step Wall: 45830.7, 0.00965403/step, 17.636 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43423500 1959.0355 10420.2977 6860.0298 82.0008 -81312.7399 717.9383 0.0000 0.0000 24390.0413 -36883.3965 309.9518 -61273.4378 -36705.9286 310.4062 44.3035 83.2067 351642.6489 7.8514 7.8866 PRESSURE: 43424000 70.1342 -154.419 -328.141 -154.419 -139.978 346.943 -328.141 346.943 -297.989 GPRESSURE: 43424000 205.927 -291.379 -272.898 -73.8293 -117.786 560.075 -465.791 235.74 -422.133 PRESSAVG: 43424000 -21.382 46.9573 2.41522 46.9573 16.5998 -15.678 2.41522 -15.678 -5.1792 GPRESSAVG: 43424000 -22.8124 47.9404 3.05812 48.101 16.6629 -16.5119 2.91846 -14.1179 -5.68192 TIMING: 43424000 CPU: 45835.5, 0.00964096/step Wall: 45835.5, 0.00964096/step, 17.6108 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43424000 1914.8955 10301.7519 6825.3225 80.9903 -81072.2709 549.6709 0.0000 0.0000 24650.7998 -36748.8400 313.2656 -61399.6399 -36564.2848 310.7964 -122.6106 -111.3306 350220.5083 -3.3205 -3.9438 PRESSURE: 43424500 473.133 -118.856 71.8636 -118.856 222.382 -243.393 71.8636 -243.393 -223.894 GPRESSURE: 43424500 409.857 -171.726 60.8173 83.7658 307.163 -202.62 50.7324 -100.758 -255.518 PRESSAVG: 43424500 25.7713 25.244 -4.63845 25.244 8.77799 51.3476 -4.63845 51.3476 17.9574 GPRESSAVG: 43424500 25.9726 26.8064 -5.36441 25.7977 9.36021 50.9362 -3.10688 52.9495 15.9536 TIMING: 43424500 CPU: 45840.3, 0.00959655/step Wall: 45840.3, 0.00959655/step, 17.5284 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43424500 1916.0498 10444.9214 6861.8477 88.4278 -81394.9721 700.4636 0.0000 0.0000 24662.1719 -36721.0899 313.4101 -61383.2617 -36536.6315 311.9541 157.2067 153.8342 350798.8402 17.5023 17.0955 LDB: ============= START OF LOAD BALANCING ============== 45846.3 LDB: ============== END OF LOAD BALANCING =============== 45846.3 LDB: =============== DONE WITH MIGRATION ================ 45846.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45846.7 LDB: Largest compute 2515 load 0.041236 is 12.5% of average load 0.329659 LDB: Average compute 0.012433 is 3.8% of average load 0.329659 LDB: TIME 45846.7 LOAD: AVG 0.329659 MAX 0.35112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45846.7 LOAD: AVG 0.329659 MAX 0.35112 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45846.7 LOAD: AVG 0.329659 MAX 0.349179 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45846.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45846.7 WRITING COORDINATES TO DCD FILE AT STEP 43425000 WRITING COORDINATES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43425000 -361.931 2.2236 29.6968 2.2236 -159.96 257.428 29.6968 257.428 83.4244 GPRESSURE: 43425000 -259.962 101.997 -1.15505 55.9825 -255.617 328.303 55.3713 336.718 142.401 PRESSAVG: 43425000 21.0274 25.1612 -31.3489 25.1612 -68.7266 -23.4879 -31.3489 -23.4879 -28.1787 GPRESSAVG: 43425000 21.7881 25.9396 -30.6299 24.4753 -68.8812 -20.765 -31.1447 -23.6935 -28.8217 TIMING: 43425000 CPU: 45845.1, 0.00969111/step Wall: 45845.1, 0.00969111/step, 17.6997 hours remaining, 3939.199219 MB of memory 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 1951.2381 10422.0675 6884.0729 104.8936 -81120.7756 562.1285 0.0000 0.0000 24606.3424 -36590.0325 312.7006 -61196.3750 -36408.7295 311.5496 -146.1556 -124.3927 351254.5662 -25.2926 -25.3049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43425000 WRITING VELOCITIES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43425500 239.659 28.9855 -6.30665 28.9855 -392.911 284.401 -6.30665 284.401 410.083 GPRESSURE: 43425500 329.182 -84.8061 -56.2872 97.3757 -318.212 287.424 -53.444 430.088 267.61 PRESSAVG: 43425500 20.9232 -5.35785 -33.4344 -5.35785 -42.4315 -10.0778 -33.4344 -10.0778 -27.2352 GPRESSAVG: 43425500 20.716 -6.10071 -32.8717 -5.23047 -41.0926 -10.4741 -34.1849 -9.0334 -27.77 TIMING: 43425500 CPU: 45850, 0.009619/step Wall: 45850, 0.009619/step, 17.5667 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43425500 1924.1715 10577.3107 6866.6960 86.5131 -81588.3961 786.3216 0.0000 0.0000 24509.1893 -36838.1939 311.4660 -61347.3832 -36669.1354 311.7484 85.6103 92.8600 351568.2799 -16.2478 -16.0489 PRESSURE: 43426000 -438.941 -173.194 -269.678 -173.194 -515.302 93.8058 -269.678 93.8058 -35.7192 GPRESSURE: 43426000 -498.674 -274.605 -125.072 -256.435 -373.331 103.263 -89.7132 62.1332 -26.4107 PRESSAVG: 43426000 18.352 9.35722 -22.179 9.35722 6.44808 15.7595 -22.179 15.7595 10.6741 GPRESSAVG: 43426000 17.8413 8.74082 -21.8031 9.55294 7.20667 14.2243 -20.8044 15.3394 11.3104 TIMING: 43426000 CPU: 45854.7, 0.00959626/step Wall: 45854.7, 0.00959626/step, 17.5238 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43426000 1914.1003 10331.7940 6847.1824 90.9869 -81565.8742 728.9005 0.0000 0.0000 24528.4619 -37124.4483 311.7109 -61652.9101 -36951.1569 310.0115 -329.9876 -299.4720 350287.2441 11.8247 12.1195 PRESSURE: 43426500 -59.7655 -194.666 16.8877 -194.666 -373.44 -76.2436 16.8877 -76.2436 489.798 GPRESSURE: 43426500 85.396 -14.4707 -27.4943 -213.938 -390.026 -112.335 -16.0002 -58.3839 422.986 PRESSAVG: 43426500 -12.0763 14.4874 -9.11469 14.4874 32.6931 14.0887 -9.11469 14.0887 -19.0251 GPRESSAVG: 43426500 -11.4943 14.0582 -9.00471 16.5017 32.5414 16.0836 -7.15645 13.3945 -18.5168 TIMING: 43426500 CPU: 45859.6, 0.00963067/step Wall: 45859.6, 0.00963067/step, 17.5853 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43426500 1932.1117 10470.2094 6839.0646 85.4844 -81421.7461 763.9949 0.0000 0.0000 24288.8159 -37042.0652 308.6654 -61330.8811 -36866.8706 309.6264 18.8641 39.4521 351308.2965 0.5306 0.8434 LDB: ============= START OF LOAD BALANCING ============== 45861.7 LDB: ============== END OF LOAD BALANCING =============== 45861.7 LDB: =============== DONE WITH MIGRATION ================ 45861.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45862.1 LDB: Largest compute 2548 load 0.041507 is 12.6% of average load 0.328668 LDB: Average compute 0.012430 is 3.8% of average load 0.328668 LDB: TIME 45862.1 LOAD: AVG 0.328668 MAX 0.351206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45862.1 LOAD: AVG 0.328668 MAX 0.351206 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45862.1 LOAD: AVG 0.328668 MAX 0.347948 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45862.1 LDB: =============== DONE WITH MIGRATION ================ 45862.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43427000 -223.236 254.799 118.791 254.799 -49.9711 218.867 118.791 218.867 70.5984 GPRESSURE: 43427000 -187.505 113.411 0.957426 291.45 -105.787 146.908 218.515 227.694 99.4756 PRESSAVG: 43427000 42.7809 18.6718 -14.6325 18.6718 41.798 30.8822 -14.6325 30.8822 20.935 GPRESSAVG: 43427000 44.1944 19.2955 -14.4358 15.9896 40.2839 33.1448 -13.7891 29.6778 18.9115 TIMING: 43427000 CPU: 45864.4, 0.00966154/step Wall: 45864.4, 0.00966154/step, 17.6404 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43427000 1926.2023 10497.1953 6873.5735 95.1552 -81523.4734 712.8636 0.0000 0.0000 24229.8294 -37188.6542 307.9158 -61418.4836 -37018.9279 309.4960 -67.5364 -64.6055 351655.7013 35.1713 34.4633 PRESSURE: 43427500 -555.094 -196.31 -204.938 -196.31 -329.433 -36.5188 -204.938 -36.5188 -457.602 GPRESSURE: 43427500 -523.718 -232.611 -312.163 -204.413 -273.202 25.3269 -261.569 34.7849 -534.103 PRESSAVG: 43427500 40.8591 15.7454 -33.5982 15.7454 -24.2698 29.0251 -33.5982 29.0251 22.6248 GPRESSAVG: 43427500 38.9216 17.8835 -35.5486 16.4882 -25.5783 28.0182 -34.1017 30.5384 24.2287 TIMING: 43427500 CPU: 45869.2, 0.00963522/step Wall: 45869.2, 0.00963522/step, 17.591 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43427500 1911.1282 10423.0200 6857.8474 85.2398 -81365.1619 575.7815 0.0000 0.0000 24322.6231 -37189.5220 309.0951 -61512.1451 -37008.6561 309.3578 -447.3763 -443.6742 350502.0237 13.0713 12.5240 PRESSURE: 43428000 37.5739 -215.436 -216.128 -215.436 131.222 151.855 -216.128 151.855 -739.442 GPRESSURE: 43428000 263.001 -322.829 -235.174 -42.5211 -69.2151 139.227 -150.755 172.199 -678.602 PRESSAVG: 43428000 -4.94576 -10.8602 -40.2455 -10.8602 49.6192 -23.1129 -40.2455 -23.1129 -10.8475 GPRESSAVG: 43428000 -5.83249 -12.1949 -39.3422 -9.75083 48.5612 -20.4738 -41.7908 -26.7346 -11.4937 TIMING: 43428000 CPU: 45874, 0.0095974/step Wall: 45874, 0.0095974/step, 17.5206 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43428000 1930.2848 10433.2231 6898.4516 85.7495 -81546.6942 664.4498 0.0000 0.0000 24279.0372 -37255.4982 308.5412 -61534.5355 -37077.1732 308.7382 -190.2155 -161.6054 350269.1717 11.2753 10.4117 LDB: ============= START OF LOAD BALANCING ============== 45877.2 LDB: ============== END OF LOAD BALANCING =============== 45877.2 LDB: =============== DONE WITH MIGRATION ================ 45877.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45877.6 LDB: Largest compute 78 load 0.045499 is 13.8% of average load 0.330276 LDB: Average compute 0.012479 is 3.8% of average load 0.330276 LDB: TIME 45877.6 LOAD: AVG 0.330276 MAX 0.352796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45877.6 LOAD: AVG 0.330276 MAX 0.352796 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45877.6 LOAD: AVG 0.330276 MAX 0.349373 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45877.6 LDB: =============== DONE WITH MIGRATION ================ 45877.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43428500 -133.56 30.7584 23.6806 30.7584 -81.9651 -270.089 23.6806 -270.089 -355.362 GPRESSURE: 43428500 -161.104 94.7835 -11.8135 -13.6043 -46.2926 -278.277 -53.6136 -223.846 -329.912 PRESSAVG: 43428500 1.77412 -46.5314 50.4028 -46.5314 -6.74717 27.551 50.4028 27.551 10.1548 GPRESSAVG: 43428500 2.52828 -44.1752 51.3549 -46.0806 -6.8394 27.8548 50.1191 27.9318 10.8013 TIMING: 43428500 CPU: 45878.8, 0.00961513/step Wall: 45878.8, 0.00961513/step, 17.5516 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43428500 1853.7409 10449.3722 6876.7866 93.1461 -81313.3230 440.6781 0.0000 0.0000 24544.8385 -37054.7606 311.9190 -61599.5991 -36878.6730 309.8959 -190.2959 -179.1031 349614.3449 1.7273 2.1634 PRESSURE: 43429000 -262.175 367.793 212.903 367.793 -309.487 -74.9372 212.903 -74.9372 -410.348 GPRESSURE: 43429000 -101.035 41.9242 198.814 435.523 -308.364 -152.043 279.169 -12.507 -495.758 PRESSAVG: 43429000 -49.381 -1.93501 -26.9243 -1.93501 51.2772 -18.1907 -26.9243 -18.1907 12.7919 GPRESSAVG: 43429000 -48.3414 -1.53585 -26.0813 -1.86251 52.5689 -19.2187 -27.761 -16.2338 11.0838 TIMING: 43429000 CPU: 45883.6, 0.00962888/step Wall: 45883.6, 0.00962888/step, 17.5754 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43429000 1971.1831 10410.6587 6864.1422 97.0768 -81179.3433 529.2907 0.0000 0.0000 24401.1536 -36905.8382 310.0930 -61306.9918 -36731.4139 310.6849 -327.3368 -301.7188 349732.3241 4.8960 5.1038 PRESSURE: 43429500 247.574 58.0716 61.3136 58.0716 -116.155 -195.754 61.3136 -195.754 -215.456 GPRESSURE: 43429500 178.539 -8.45276 43.9345 31.605 -96.1271 -315.233 -66.5397 -182.154 -101.875 PRESSAVG: 43429500 -50.3805 -34.0625 -24.5173 -34.0625 26.3861 -32.9722 -24.5173 -32.9722 2.92001 GPRESSAVG: 43429500 -52.5048 -34.0957 -24.202 -35.959 26.9013 -33.7513 -24.1858 -31.9321 3.24423 TIMING: 43429500 CPU: 45888.5, 0.00964338/step Wall: 45888.5, 0.00964338/step, 17.6005 hours remaining, 3939.199219 MB of memory in use. ENERGY: 43429500 1935.6705 10524.5027 6822.7193 91.8607 -81507.0057 642.0073 0.0000 0.0000 24456.2739 -37033.9714 310.7935 -61490.2453 -36866.2146 311.0211 -28.0124 -6.4875 349607.4980 -7.0248 -7.4531 LDB: ============= START OF LOAD BALANCING ============== 45892.6 LDB: ============== END OF LOAD BALANCING =============== 45892.6 LDB: =============== DONE WITH MIGRATION ================ 45892.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45892.9 LDB: Largest compute 78 load 0.043202 is 13.1% of average load 0.329378 LDB: Average compute 0.012469 is 3.8% of average load 0.329378 LDB: TIME 45892.9 LOAD: AVG 0.329378 MAX 0.355734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3939.2 MB LDB: TIME 45892.9 LOAD: AVG 0.329378 MAX 0.355734 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: TIME 45892.9 LOAD: AVG 0.329378 MAX 0.348299 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3939.2 MB LDB: ============== END OF LOAD BALANCING =============== 45893 LDB: =============== DONE WITH MIGRATION ================ 45893 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43430000 WRITING COORDINATES TO RESTART FILE AT STEP 43430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43430000 -115.522 245.2 -117.922 245.2 266.77 120.624 -117.922 120.624 -41.7647 GPRESSURE: 43430000 -85.5485 271.603 -61.46 129.171 298.721 124.729 -181.07 38.5357 -71.7069 PRESSAVG: 43430000 -4.63786 -6.60871 -27.753 -6.60871 9.24361 18.5993 -27.753 18.5993 19.2404 GPRESSAVG: 43430000 -3.09081 -6.46541 -27.5419 -3.35454 7.77432 19.8399 -28.882 18.8298 18.3214 TIMING: 43430000 CPU: 45893.3, 0.0096421/step Wall: 45893.3, 0.0096421/step, 17.5968 hours remaining, 3945.199219 MB of memory 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 1923.3404 10540.5954 6846.0446 91.4232 -81791.3740 776.0702 0.0000 0.0000 24456.4028 -37157.4973 310.7951 -61613.9001 -36975.8923 310.7373 36.4943 47.1552 349279.0546 7.9487 7.6683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43430000 PRESSURE: 43430500 591.516 -156.596 -13.4166 -156.596 -312.842 -168.072 -13.4166 -168.072 172.433 GPRESSURE: 43430500 667.718 -143.767 120.657 -281.958 -185.378 -87.2103 -59.6276 -149.505 42.7141 PRESSAVG: 43430500 75.8073 9.29916 -18.7464 9.29916 -48.7372 34.9597 -18.7464 34.9597 12.3805 GPRESSAVG: 43430500 75.7671 6.29335 -16.9319 9.60989 -49.3787 35.2939 -20.4343 36.7504 12.3112 TIMING: 43430500 CPU: 45898.1, 0.0095937/step Wall: 45898.1, 0.0095937/step, 17.5072 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43430500 1887.8512 10473.5929 6835.7929 87.7195 -81800.0277 679.3173 0.0000 0.0000 24566.0372 -37269.7167 312.1884 -61835.7539 -37089.9735 309.5651 150.3692 175.0180 348554.6011 13.1502 12.8999 PRESSURE: 43431000 156.598 -331.732 31.2895 -331.732 407.446 175.516 31.2895 175.516 -140.666 GPRESSURE: 43431000 185.961 -412.109 -93.7134 -280.412 500.743 178.289 72.4209 39.5094 -108.937 PRESSAVG: 43431000 -4.27972 -36.6734 -27.6284 -36.6734 -19.3491 -7.28018 -27.6284 -7.28018 19.664 GPRESSAVG: 43431000 -6.32451 -37.0512 -28.5783 -36.5966 -19.0738 -8.6946 -26.0593 -10.1068 21.2394 TIMING: 43431000 CPU: 45902.9, 0.00957807/step Wall: 45902.9, 0.00957807/step, 17.4773 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43431000 1911.2764 10539.4298 6858.8333 75.7315 -81455.8112 509.9783 0.0000 0.0000 24302.9609 -37257.6011 308.8452 -61560.5620 -37079.0787 309.9962 141.1261 192.5889 349159.7886 -1.3216 -1.3863 LDB: ============= START OF LOAD BALANCING ============== 45907.9 LDB: ============== END OF LOAD BALANCING =============== 45907.9 LDB: =============== DONE WITH MIGRATION ================ 45907.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45908.3 LDB: Largest compute 78 load 0.042201 is 12.7% of average load 0.333041 LDB: Average compute 0.012487 is 3.7% of average load 0.333041 LDB: TIME 45908.3 LOAD: AVG 0.333041 MAX 0.357259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 45908.3 LOAD: AVG 0.333041 MAX 0.357259 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 45908.3 LOAD: AVG 0.333041 MAX 0.351401 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 45908.3 LDB: =============== DONE WITH MIGRATION ================ 45908.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43431500 -341.241 30.3381 -92.3218 30.3381 -543.491 27.3749 -92.3218 27.3749 394.544 GPRESSURE: 43431500 -362.104 -80.7827 19.0884 -173.728 -578.109 -64.3939 -210.965 -32.0816 508.775 PRESSAVG: 43431500 33.4425 -50.2311 -27.068 -50.2311 -19.0275 0.374951 -27.068 0.374951 -12.0026 GPRESSAVG: 43431500 32.8127 -50.0724 -27.0327 -50.2749 -20.3353 0.79115 -26.328 1.16378 -11.6842 TIMING: 43431500 CPU: 45907.7, 0.00965361/step Wall: 45907.7, 0.00965361/step, 17.6138 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43431500 1896.2350 10529.9619 6835.6364 93.1918 -81441.1375 579.3649 0.0000 0.0000 24239.9448 -37266.8026 308.0444 -61506.7475 -37094.5139 310.0358 -163.3962 -143.8126 349894.8926 0.8041 0.2644 PRESSURE: 43432000 317.073 114.632 172.658 114.632 211.336 -565.03 172.658 -565.03 -248.081 GPRESSURE: 43432000 214.465 70.7584 -37.3153 103.752 288.193 -512.997 -147.133 -623.976 -102.277 PRESSAVG: 43432000 31.2678 0.47504 -8.85588 0.47504 36.9921 -70.3829 -8.85588 -70.3829 -23.8752 GPRESSAVG: 43432000 29.742 1.33565 -8.37713 -0.441286 37.5655 -67.6388 -10.5691 -69.5586 -23.3581 TIMING: 43432000 CPU: 45912.5, 0.00960161/step Wall: 45912.5, 0.00960161/step, 17.5176 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43432000 1905.6305 10479.3007 6822.5584 86.6555 -81746.2263 765.3171 0.0000 0.0000 24339.0824 -37347.6817 309.3042 -61686.7641 -37178.2969 309.2273 93.4428 133.4601 349660.4701 14.7949 14.6498 PRESSURE: 43432500 96.7577 -180.587 70.8862 -180.587 -386.392 212.198 70.8862 212.198 -26.064 GPRESSURE: 43432500 126.655 -239.862 71.6595 -118.394 -380.697 192.898 62.3571 158.095 26.6131 PRESSAVG: 43432500 16.761 62.3883 24.9005 62.3883 7.72735 -114.399 24.9005 -114.399 0.436308 GPRESSAVG: 43432500 17.5728 61.4052 25.5743 63.7603 6.9337 -114.999 26.0466 -112.872 -0.301741 TIMING: 43432500 CPU: 45917.3, 0.00960333/step Wall: 45917.3, 0.00960333/step, 17.5194 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43432500 1950.4774 10412.3396 6862.1347 85.9438 -81716.8932 676.5561 0.0000 0.0000 24426.7031 -37302.7384 310.4177 -61729.4416 -37128.5326 308.4977 -105.2327 -75.8096 348835.3605 8.3082 8.0683 LDB: ============= START OF LOAD BALANCING ============== 45923.3 LDB: ============== END OF LOAD BALANCING =============== 45923.3 LDB: =============== DONE WITH MIGRATION ================ 45923.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45923.7 LDB: Largest compute 78 load 0.043264 is 13.1% of average load 0.329015 LDB: Average compute 0.012474 is 3.8% of average load 0.329015 LDB: TIME 45923.7 LOAD: AVG 0.329015 MAX 0.352365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 45923.7 LOAD: AVG 0.329015 MAX 0.352365 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 45923.7 LOAD: AVG 0.329015 MAX 0.348274 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 45923.7 LDB: =============== DONE WITH MIGRATION ================ 45923.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43433000 337.249 -106.799 -179 -106.799 246.628 -57.1672 -179 -57.1672 317.792 GPRESSURE: 43433000 422.543 -231.494 7.6427 -135.958 333.031 -86.9921 -244.098 -149.483 188.896 PRESSAVG: 43433000 7.98667 -48.344 -34.5279 -48.344 -24.0719 -67.1237 -34.5279 -67.1237 23.864 GPRESSAVG: 43433000 9.86681 -45.8021 -33.7269 -47.4631 -27.0695 -66.5104 -35.9107 -69.2516 24.1656 TIMING: 43433000 CPU: 45922.1, 0.00965404/step Wall: 45922.1, 0.00965404/step, 17.6106 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43433000 1928.5158 10436.4668 6909.7580 92.3329 -81737.2645 811.9966 0.0000 0.0000 24271.1855 -37287.0088 308.4414 -61558.1943 -37118.9881 309.6243 300.5566 314.8235 349684.8559 2.5929 2.3210 PRESSURE: 43433500 -22.5989 -205.103 235.566 -205.103 109.793 -282.141 235.566 -282.141 590.204 GPRESSURE: 43433500 -10.2653 -289.363 162.227 -286.333 159.807 -457.469 24.024 -367.522 567.379 PRESSAVG: 43433500 21.9079 -4.15739 42.8087 -4.15739 47.0787 -119.914 42.8087 -119.914 -20.3316 GPRESSAVG: 43433500 22.5166 -5.34535 43.1181 -4.29644 45.6337 -120.81 43.5994 -118.67 -19.2965 TIMING: 43433500 CPU: 45926.9, 0.00965083/step Wall: 45926.9, 0.00965083/step, 17.6034 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43433500 1894.1239 10302.8010 6891.4995 92.4320 -81518.5099 737.8770 0.0000 0.0000 24422.9102 -37176.8663 310.3695 -61599.7765 -37004.9467 309.4213 225.7995 238.9736 350784.9263 16.2183 16.2846 PRESSURE: 43434000 28.6005 -324.722 127.836 -324.722 -307.415 -27.8507 127.836 -27.8507 -273.39 GPRESSURE: 43434000 111.515 -407.02 344.298 -329.808 -266.722 -219.433 49.3752 14.0142 -323.244 PRESSAVG: 43434000 24.5494 -39.0613 20.8986 -39.0613 -21.7834 9.51008 20.8986 9.51008 -4.79511 GPRESSAVG: 43434000 24.228 -37.7854 19.7833 -37.6694 -19.9442 10.4941 21.3461 8.83148 -6.45398 TIMING: 43434000 CPU: 45931.7, 0.00957762/step Wall: 45931.7, 0.00957762/step, 17.4685 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43434000 1878.0967 10317.4142 6857.7923 101.2003 -81253.3461 498.5368 0.0000 0.0000 24429.6016 -37170.7043 310.4546 -61600.3059 -36986.8354 309.4966 -184.0681 -159.4837 351290.2569 -0.6764 -0.7234 PRESSURE: 43434500 709.774 139.428 94.8388 139.428 324.112 -260.147 94.8388 -260.147 496.218 GPRESSURE: 43434500 688.041 268.949 -38.6012 123.913 249.673 -315.144 190.412 -193.003 620.026 PRESSAVG: 43434500 -9.71512 -39.7856 -38.8528 -39.7856 -4.49492 -54.7654 -38.8528 -54.7654 5.1505 GPRESSAVG: 43434500 -8.92742 -38.6427 -38.4437 -39.5258 -2.79476 -55.8709 -40.4482 -51.8212 6.05461 TIMING: 43434500 CPU: 45936.5, 0.00962214/step Wall: 45936.5, 0.00962214/step, 17.5484 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43434500 1966.9678 10448.1942 6930.5415 85.1311 -81646.7513 785.6361 0.0000 0.0000 24360.7503 -37069.5303 309.5796 -61430.2806 -36906.6632 310.9486 510.0344 519.2465 349537.3980 -3.0198 -1.8892 LDB: ============= START OF LOAD BALANCING ============== 45938.7 LDB: ============== END OF LOAD BALANCING =============== 45938.7 LDB: =============== DONE WITH MIGRATION ================ 45938.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45939.1 LDB: Largest compute 95 load 0.041579 is 12.6% of average load 0.330611 LDB: Average compute 0.012497 is 3.8% of average load 0.330611 LDB: TIME 45939.1 LOAD: AVG 0.330611 MAX 0.355333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 45939.1 LOAD: AVG 0.330611 MAX 0.355333 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 45939.1 LOAD: AVG 0.330611 MAX 0.348012 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 45939.1 LDB: =============== DONE WITH MIGRATION ================ 45939.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43435000 -481.168 327.925 128.654 327.925 -207.17 154.461 128.654 154.461 173.065 GPRESSURE: 43435000 -541.346 475.434 32.5861 371.722 -142.234 234.986 251.407 245.298 177.421 PRESSAVG: 43435000 -16.6004 -31.2435 19.9997 -31.2435 35.6207 -36.1307 19.9997 -36.1307 16.1656 GPRESSAVG: 43435000 -16.079 -31.3099 19.8834 -31.0237 35.7047 -34.6644 19.7092 -34.9516 16.2102 TIMING: 43435000 CPU: 45941.4, 0.00965668/step Wall: 45941.4, 0.00965668/step, 17.61 hours remaining, 3945.199219 MB of memory 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 1941.1195 10423.7590 6963.8639 90.7938 -81433.2365 530.2374 0.0000 0.0000 24438.8061 -37044.6568 310.5715 -61483.4629 -36864.0039 311.5125 -171.7575 -168.7195 350005.3470 11.7286 11.9453 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 -438.804 -312.942 -68.3163 -312.942 570.048 -337.43 -68.3163 -337.43 545.246 GPRESSURE: 43435500 -289.785 -211.193 88.9426 -394.731 556.068 -212.186 -190.402 -352.844 513.596 PRESSAVG: 43435500 59.5275 -12.2556 47.8358 -12.2556 -68.7973 20.6268 47.8358 20.6268 12.5098 GPRESSAVG: 43435500 58.7292 -12.9018 47.7353 -12.2595 -68.2747 20.0088 47.708 20.0659 14.2521 TIMING: 43435500 CPU: 45946.2, 0.00971938/step Wall: 45946.2, 0.00971938/step, 17.723 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43435500 1855.2870 10473.3274 6879.5973 85.0615 -81519.3068 613.4287 0.0000 0.0000 24321.3895 -37291.2154 309.0794 -61612.6049 -37116.4598 309.6545 225.4968 259.9596 348627.1490 1.0800 1.5689 PRESSURE: 43436000 897.809 -63.7019 -34.5556 -63.7019 -279.643 178.2 -34.5556 178.2 -415.694 GPRESSURE: 43436000 871.304 56.9638 69.0881 -4.26441 -215.445 305.112 -47.2323 218.773 -381.364 PRESSAVG: 43436000 2.99155 -16.7673 0.0675366 -16.7673 -0.304342 22.96 0.0675365 22.96 3.46317 GPRESSAVG: 43436000 2.08048 -17.7227 -1.56309 -15.5927 0.145807 23.3451 0.290197 22.8008 0.764298 TIMING: 43436000 CPU: 45951.1, 0.00966722/step Wall: 45951.1, 0.00966722/step, 17.6266 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43436000 1914.1367 10563.2351 6895.8544 86.1659 -81346.1365 457.8669 0.0000 0.0000 24284.1377 -37144.7398 308.6060 -61428.8775 -36965.9413 309.2571 67.4906 91.4984 348120.3195 2.0501 0.9969 LDB: ============= START OF LOAD BALANCING ============== 45954.2 LDB: ============== END OF LOAD BALANCING =============== 45954.2 LDB: =============== DONE WITH MIGRATION ================ 45954.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45954.6 LDB: Largest compute 2463 load 0.041548 is 12.6% of average load 0.329898 LDB: Average compute 0.012525 is 3.8% of average load 0.329898 LDB: TIME 45954.6 LOAD: AVG 0.329898 MAX 0.357299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 45954.6 LOAD: AVG 0.329898 MAX 0.357299 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 45954.6 LOAD: AVG 0.329898 MAX 0.348786 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 45954.6 LDB: =============== DONE WITH MIGRATION ================ 45954.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43436500 -71.2644 -155.143 113.172 -155.143 -227.13 -31.9269 113.172 -31.9269 42.9153 GPRESSURE: 43436500 41.9329 -76.8363 160.146 -102.248 -211.729 -38.6751 102.549 -28.0576 -20.3925 PRESSAVG: 43436500 -14.3507 -37.6934 6.02535 -37.6934 -3.06787 60.2964 6.02535 60.2964 9.95732 GPRESSAVG: 43436500 -13.4813 -37.1293 4.8619 -39.4976 -3.49732 59.5595 5.89529 61.1303 10.4283 TIMING: 43436500 CPU: 45955.9, 0.00970818/step Wall: 45955.9, 0.00970818/step, 17.6999 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43436500 1936.7652 10362.1862 6899.0027 95.7310 -81278.3266 460.0319 0.0000 0.0000 24534.7549 -36989.8546 311.7909 -61524.6095 -36815.5273 310.1284 -85.1596 -63.3962 348203.3893 -2.4871 -2.1834 PRESSURE: 43437000 262.358 232.588 -83.9094 232.588 -337.344 196.365 -83.9094 196.365 7.69843 GPRESSURE: 43437000 168.686 195.967 -91.7339 293.785 -173.102 160.846 102.679 -46.1294 36.3968 PRESSAVG: 43437000 48.4507 0.354723 1.95587 0.354723 -17.3503 4.00154 1.95587 4.00154 -7.28065 GPRESSAVG: 43437000 47.7028 -1.48907 3.6849 -0.388226 -17.4263 3.62441 2.18683 1.03263 -8.64088 TIMING: 43437000 CPU: 45960.8, 0.00966999/step Wall: 45960.8, 0.00966999/step, 17.6289 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43437000 1914.7091 10428.4389 6920.5262 105.5479 -81626.3572 763.1745 0.0000 0.0000 24409.6736 -37084.2871 310.2013 -61493.9607 -36907.5425 311.1736 -22.4292 10.6603 349166.2909 7.9399 7.2118 PRESSURE: 43437500 -292.519 76.1111 8.98839 76.1111 -88.697 -642.173 8.98839 -642.173 -146.371 GPRESSURE: 43437500 -121.105 -1.0992 18.3344 87.4038 -218.67 -583.353 -75.3264 -431.514 -115.355 PRESSAVG: 43437500 -33.1444 -31.2618 51.5857 -31.2618 -15.2617 83.6542 51.5857 83.6542 -26.853 GPRESSAVG: 43437500 -30.3636 -30.284 51.792 -31.434 -14.9817 84.4622 51.7617 82.6134 -26.3785 TIMING: 43437500 CPU: 45965.6, 0.00966731/step Wall: 45965.6, 0.00966731/step, 17.6227 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43437500 1914.4018 10367.0109 6880.0365 100.4688 -81606.6490 661.9621 0.0000 0.0000 24253.4126 -37429.3563 308.2155 -61682.7689 -37259.4197 309.9283 -175.8622 -151.7102 350890.1892 -25.0864 -23.9080 LDB: ============= START OF LOAD BALANCING ============== 45969.7 LDB: ============== END OF LOAD BALANCING =============== 45969.7 LDB: =============== DONE WITH MIGRATION ================ 45969.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45970.1 LDB: Largest compute 78 load 0.043835 is 13.3% of average load 0.330471 LDB: Average compute 0.012479 is 3.8% of average load 0.330471 LDB: TIME 45970.1 LOAD: AVG 0.330471 MAX 0.358955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 45970.1 LOAD: AVG 0.330471 MAX 0.358955 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 45970.1 LOAD: AVG 0.330471 MAX 0.349087 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 45970.1 LDB: =============== DONE WITH MIGRATION ================ 45970.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43438000 259.001 213.401 -60.6262 213.401 -295.56 -173.057 -60.6262 -173.057 -774.141 GPRESSURE: 43438000 108.402 244.666 -42.6929 286.601 -134.838 -115.793 -53.8967 -150.717 -732.452 PRESSAVG: 43438000 -22.5178 -32.4793 52.3805 -32.4793 53.2317 17.4103 52.3805 17.4103 16.755 GPRESSAVG: 43438000 -23.6589 -34.7542 53.9068 -33.8625 55.639 18.1751 50.9678 19.6681 16.5754 TIMING: 43438000 CPU: 45970.4, 0.00966572/step Wall: 45970.4, 0.00966572/step, 17.6185 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43438000 2014.7661 10448.2242 6860.9888 90.5176 -81375.2319 536.1339 0.0000 0.0000 24384.8100 -37039.7913 309.8853 -61424.6012 -36859.9995 308.9485 -270.2332 -252.9626 350230.0633 15.8229 16.1852 PRESSURE: 43438500 -237.023 -72.327 -108.329 -72.327 75.6639 71.1796 -108.329 71.1796 -367.095 GPRESSURE: 43438500 -243.734 -99.663 -203.174 -27.4735 71.754 143.311 -29.602 91.234 -326.524 PRESSAVG: 43438500 -14.6783 8.76807 -0.449737 8.76807 23.1418 -40.5971 -0.449737 -40.5971 -9.88886 GPRESSAVG: 43438500 -14.2108 9.5325 -2.48569 8.5359 23.5384 -40.5392 -0.626738 -41.8125 -10.7567 TIMING: 43438500 CPU: 45975.2, 0.00962895/step Wall: 45975.2, 0.00962895/step, 17.5501 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43438500 1884.8412 10461.2635 6904.8111 89.2392 -81484.6038 722.3498 0.0000 0.0000 24287.8095 -37134.2895 308.6526 -61422.0990 -36953.7099 309.8901 -176.1513 -166.1680 350570.9327 -0.4751 -0.4764 PRESSURE: 43439000 -153.154 -71.0503 174.4 -71.0503 -454.151 -66.2371 174.4 -66.2371 11.4296 GPRESSURE: 43439000 -269.081 35.1031 277.19 -71.5516 -443.357 -21.3652 230.902 -129.13 159.667 PRESSAVG: 43439000 37.2777 45.3357 -12.9031 45.3357 27.3072 -46.6076 -12.9031 -46.6076 4.58738 GPRESSAVG: 43439000 37.3559 44.7999 -12.925 46.0267 27.7962 -46.0476 -9.54408 -46.0229 4.3807 TIMING: 43439000 CPU: 45980, 0.00961599/step Wall: 45980, 0.00961599/step, 17.5251 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43439000 1928.8413 10547.6351 6888.2938 83.3782 -81619.3600 807.6053 0.0000 0.0000 24541.8020 -36821.8044 311.8804 -61363.6064 -36636.3762 310.9286 -198.6250 -184.2571 351022.6686 23.0574 23.1776 LDB: ============= START OF LOAD BALANCING ============== 45985.1 LDB: ============== END OF LOAD BALANCING =============== 45985.1 LDB: =============== DONE WITH MIGRATION ================ 45985.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45985.5 LDB: Largest compute 95 load 0.040900 is 12.4% of average load 0.328770 LDB: Average compute 0.012423 is 3.8% of average load 0.328770 LDB: TIME 45985.5 LOAD: AVG 0.32877 MAX 0.362851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 45985.5 LOAD: AVG 0.32877 MAX 0.362851 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 45985.5 LOAD: AVG 0.32877 MAX 0.347758 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 45985.5 LDB: =============== DONE WITH MIGRATION ================ 45985.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43439500 -48.0559 -305.796 86.5744 -305.796 92.1455 350.078 86.5744 350.078 -583.587 GPRESSURE: 43439500 -42.8635 -397.313 94.3766 -284.357 150.487 170.108 113.132 371.414 -490.432 PRESSAVG: 43439500 -13.5424 11.1571 17.6119 11.1571 -46.219 -2.3946 17.6119 -2.3946 21.1086 GPRESSAVG: 43439500 -13.2158 11.2497 18.8515 10.7106 -46.6697 -3.41229 16.7791 0.11622 21.5721 TIMING: 43439500 CPU: 45984.9, 0.00969265/step Wall: 45984.9, 0.00969265/step, 17.6635 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43439500 1910.8951 10459.5450 6884.4138 90.1839 -81085.5356 565.4680 0.0000 0.0000 24451.9075 -36723.1224 310.7380 -61175.0299 -36552.9552 311.3953 -179.8325 -127.6030 350941.5833 -12.8842 -12.7712 WRITING COORDINATES TO DCD FILE AT STEP 43440000 WRITING COORDINATES TO RESTART FILE AT STEP 43440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43440000 -104.22 -55.9562 -132.028 -55.9562 -219.288 -43.425 -132.028 -43.425 92.2677 GPRESSURE: 43440000 -176.979 -60.3367 -187.448 154.613 -83.8108 -114.878 -129.238 -60.0846 95.2283 PRESSAVG: 43440000 -24.0628 -1.12695 58.2218 -1.12695 -8.57405 -31.9699 58.2218 -31.9699 4.82702 GPRESSAVG: 43440000 -25.4406 -2.13652 59.2985 -1.76221 -9.34191 -29.8094 59.7081 -34.4319 2.74816 TIMING: 43440000 CPU: 45989.7, 0.00964363/step Wall: 45989.7, 0.00964363/step, 17.5728 hours remaining, 3945.199219 MB of memory 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 1978.0208 10620.9299 6875.9888 94.8906 -81373.3750 721.9999 0.0000 0.0000 24465.3141 -36616.2310 310.9084 -61081.5451 -36434.2694 311.7297 -77.0799 -55.1872 350003.6435 -9.2700 -10.6781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43440000 WRITING VELOCITIES TO RESTART FILE AT STEP 43440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43440500 -479.554 221.826 168.276 221.826 -495.279 -203.709 168.276 -203.709 88.1923 GPRESSURE: 43440500 -449.485 161.544 173.217 152.039 -405.944 -218.334 266.485 -168.962 41.5985 PRESSAVG: 43440500 53.9377 60.2972 98.3765 60.2972 -33.4944 -67.6027 98.3765 -67.6027 -18.4348 GPRESSAVG: 43440500 54.4272 60.9298 98.67 58.9854 -33.9627 -68.8634 99.4061 -67.1863 -18.2711 TIMING: 43440500 CPU: 45994.5, 0.00966292/step Wall: 45994.5, 0.00966292/step, 17.6066 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43440500 1836.3072 10487.3624 6981.6744 87.5051 -81175.2346 292.6153 0.0000 0.0000 24553.3475 -36936.4228 312.0271 -61489.7702 -36754.1878 312.0719 -295.5469 -271.2769 350378.0096 0.6695 0.7311 LDB: ============= START OF LOAD BALANCING ============== 46000.6 LDB: ============== END OF LOAD BALANCING =============== 46000.6 LDB: =============== DONE WITH MIGRATION ================ 46000.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46001 LDB: Largest compute 95 load 0.044352 is 13.4% of average load 0.331059 LDB: Average compute 0.012460 is 3.8% of average load 0.331059 LDB: TIME 46001 LOAD: AVG 0.331059 MAX 0.36458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46001 LOAD: AVG 0.331059 MAX 0.36458 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46001 LOAD: AVG 0.331059 MAX 0.350478 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46001 LDB: =============== DONE WITH MIGRATION ================ 46001 Info: useSync: 1 useProxySync: 0 PRESSURE: 43441000 108.796 139.115 82.7983 139.115 -339.082 -20.2453 82.7983 -20.2453 -335.87 GPRESSURE: 43441000 61.5744 83.098 250.062 333.412 -286.132 68.1696 10.0214 -64.7384 -288.487 PRESSAVG: 43441000 -29.515 26.3022 -26.696 26.3022 -6.7822 1.62838 -26.696 1.62838 -0.351 GPRESSAVG: 43441000 -27.8346 26.3316 -26.1333 27.2279 -7.41238 3.33647 -27.7009 2.83212 -1.13173 TIMING: 43441000 CPU: 45999.4, 0.00967158/step Wall: 45999.4, 0.00967158/step, 17.6211 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43441000 1890.1100 10461.1646 6893.1217 95.7461 -81218.8425 477.2853 0.0000 0.0000 24571.2972 -36830.1176 312.2552 -61401.4148 -36647.7425 311.4129 -188.7188 -171.0146 349636.2641 -12.2161 -12.1262 PRESSURE: 43441500 -646.74 -103.827 110.367 -103.827 406.089 54.7878 110.367 54.7878 61.676 GPRESSURE: 43441500 -510.905 30.8239 47.9881 33.7538 315.348 52.4411 -74.8931 83.2205 37.4352 PRESSAVG: 43441500 -6.94776 18.3255 30.7407 18.3255 -60.9885 5.17947 30.7407 5.17947 -25.6087 GPRESSAVG: 43441500 -6.36168 18.6544 29.367 19.5357 -62.3447 8.31445 31.9789 3.77746 -27.1021 TIMING: 43441500 CPU: 46004.2, 0.00965925/step Wall: 46004.2, 0.00965925/step, 17.5973 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43441500 1957.9905 10616.0295 6901.0792 88.2706 -81280.5943 459.3443 0.0000 0.0000 24200.4113 -37057.4688 307.5420 -61257.8801 -36873.7369 310.2502 -59.6583 -52.7073 351350.3163 -31.1817 -31.9362 PRESSURE: 43442000 -183.667 197.018 151.989 197.018 -47.0091 132.163 151.989 132.163 -606.49 GPRESSURE: 43442000 -144.874 -7.37771 110.108 262.512 -128.213 61.286 131.279 333.648 -521.286 PRESSAVG: 43442000 15.6448 19.9121 31.1825 19.9121 -18.4202 6.01076 31.1825 6.01076 -19.8983 GPRESSAVG: 43442000 15.1923 21.5857 29.676 20.2392 -17.8695 7.17089 32.6894 7.48755 -19.3692 TIMING: 43442000 CPU: 46009, 0.00960894/step Wall: 46009, 0.00960893/step, 17.5043 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43442000 1879.1884 10494.7201 6983.7543 84.1484 -81344.5317 642.8468 0.0000 0.0000 24628.8330 -36631.0407 312.9864 -61259.8736 -36444.4186 311.3264 -279.0554 -264.7907 351461.5795 -7.5579 -7.3488 PRESSURE: 43442500 216.935 182.814 158.146 182.814 422.752 388.694 158.146 388.694 -202.619 GPRESSURE: 43442500 282.466 125.23 2.77078 256.518 391.453 378.516 184.587 325.64 -178.004 PRESSAVG: 43442500 41.0801 -31.7393 57.5146 -31.7393 -13.51 1.19957 57.5146 1.19957 6.50832 GPRESSAVG: 43442500 41.8636 -31.9877 57.7722 -32.3261 -14.7767 -0.877311 55.3815 3.08054 7.47 TIMING: 43442500 CPU: 46013.8, 0.00966223/step Wall: 46013.8, 0.00966223/step, 17.6 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43442500 1917.9156 10548.3407 6918.1877 84.9579 -81572.0097 769.2052 0.0000 0.0000 24456.0099 -36877.3928 310.7902 -61333.4027 -36700.8662 311.7701 145.6892 165.3053 350614.0836 11.3595 11.5190 LDB: ============= START OF LOAD BALANCING ============== 46016 LDB: ============== END OF LOAD BALANCING =============== 46016 LDB: =============== DONE WITH MIGRATION ================ 46016 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46016.4 LDB: Largest compute 2515 load 0.040171 is 12.2% of average load 0.329443 LDB: Average compute 0.012444 is 3.8% of average load 0.329443 LDB: TIME 46016.4 LOAD: AVG 0.329443 MAX 0.357213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46016.4 LOAD: AVG 0.329443 MAX 0.357213 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46016.4 LOAD: AVG 0.329443 MAX 0.34853 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46016.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46016.4 PRESSURE: 43443000 -245.851 -150.394 139.227 -150.394 -205.445 399.318 139.227 399.318 -443.361 GPRESSURE: 43443000 -313.627 -178.542 111.068 -81.9293 -181.651 292.896 140.756 316.075 -407.91 PRESSAVG: 43443000 -0.0726638 -25.788 28.7637 -25.788 -50.939 8.40458 28.7637 8.40458 4.75167 GPRESSAVG: 43443000 -0.493516 -26.2375 29.9164 -27.0142 -50.0946 8.58358 27.6688 7.91203 4.63482 TIMING: 43443000 CPU: 46018.6, 0.00958559/step Wall: 46018.6, 0.00958559/step, 17.4591 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43443000 1872.4241 10502.6207 6929.6351 85.3761 -81264.7685 472.9605 0.0000 0.0000 24383.7019 -37018.0501 309.8713 -61401.7520 -36837.1819 310.8354 -298.2190 -301.0625 350391.8209 -15.4200 -15.3178 PRESSURE: 43443500 -69.7071 171.405 -66.1411 171.405 358.262 -193.969 -66.1411 -193.969 34.2504 GPRESSURE: 43443500 176.299 -20.7224 -310.133 121.991 157.317 -171.763 23.33 -92.9154 91.7743 PRESSAVG: 43443500 70.627 -28.1514 -9.41166 -28.1514 -33.0454 -37.4658 -9.41166 -37.4658 -19.1941 GPRESSAVG: 43443500 70.8062 -27.8843 -9.86105 -25.0227 -33.3955 -35.1707 -8.75711 -36.8073 -17.5917 TIMING: 43443500 CPU: 46023.4, 0.00951642/step Wall: 46023.4, 0.00951642/step, 17.3318 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43443500 1924.1991 10491.4534 6901.4914 94.2672 -81281.9377 534.5724 0.0000 0.0000 24521.4437 -36814.5105 311.6217 -61335.9542 -36623.4819 310.7444 107.6019 141.7967 348739.9596 6.1292 6.6064 PRESSURE: 43444000 103.965 -206.883 134.521 -206.883 -285.112 125.803 134.521 125.803 -307.099 GPRESSURE: 43444000 -49.5714 -200.157 188.089 -49.1915 -189.06 134.782 281.153 46.2895 -178.879 PRESSAVG: 43444000 -11.7456 -26.4434 15.965 -26.4434 -4.38594 -29.7296 15.965 -29.7296 -10.4949 GPRESSAVG: 43444000 -13.5017 -27.0552 18.001 -25.3331 -4.95279 -28.9079 17.8383 -30.1754 -9.82628 TIMING: 43444000 CPU: 46028.1, 0.00950423/step Wall: 46028.1, 0.00950423/step, 17.3083 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43444000 1913.9644 10467.6658 6920.9848 85.2789 -81390.7815 655.7518 0.0000 0.0000 24571.2323 -36775.9034 312.2544 -61347.1357 -36592.2495 311.3446 -162.7485 -139.1703 351721.4945 -8.8755 -9.4269 LDB: ============= START OF LOAD BALANCING ============== 46031.3 LDB: ============== END OF LOAD BALANCING =============== 46031.3 LDB: =============== DONE WITH MIGRATION ================ 46031.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46031.7 LDB: Largest compute 109 load 0.040177 is 12.2% of average load 0.329334 LDB: Average compute 0.012396 is 3.8% of average load 0.329334 LDB: TIME 46031.7 LOAD: AVG 0.329334 MAX 0.357777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46031.7 LOAD: AVG 0.329334 MAX 0.357777 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46031.7 LOAD: AVG 0.329334 MAX 0.347461 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46031.7 LDB: =============== DONE WITH MIGRATION ================ 46031.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43444500 333.111 -37.2355 -142.983 -37.2355 -14.1487 -295.598 -142.983 -295.598 596.387 GPRESSURE: 43444500 428.101 180.287 -102.131 148.079 77.4912 -227.12 -177.411 -412.788 559.539 PRESSAVG: 43444500 -29.1777 -0.893594 52.6499 -0.893594 -13.7205 42.2235 52.6499 42.2235 -21.2119 GPRESSAVG: 43444500 -29.2565 -1.90852 51.3499 -4.92614 -12.4824 42.2489 52.1311 42.043 -22.4753 TIMING: 43444500 CPU: 46032.9, 0.0095711/step Wall: 46032.9, 0.0095711/step, 17.4287 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43444500 1878.5057 10464.0501 6872.7586 78.8014 -81504.5445 859.0687 0.0000 0.0000 24438.8293 -36912.5306 310.5718 -61351.3599 -36731.2456 310.7063 305.1163 355.0439 350590.8880 -21.3701 -21.4047 PRESSURE: 43445000 235.305 -359.138 -122.187 -359.138 -422.843 -449.987 -122.187 -449.987 -674.875 GPRESSURE: 43445000 182.081 -374.362 -183.021 -158.751 -460.033 -506.734 -99.6271 -256.145 -513.045 PRESSAVG: 43445000 -31.9075 -55.6708 27.2256 -55.6708 -7.07946 10.1836 27.2256 10.1836 15.3731 GPRESSAVG: 43445000 -31.3805 -56.4461 26.6376 -52.7432 -7.04588 9.72599 25.4976 10.0502 15.0992 TIMING: 43445000 CPU: 46037.7, 0.00955941/step Wall: 46037.7, 0.00955941/step, 17.4061 hours remaining, 3945.199219 MB of memory 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 1914.2496 10482.2588 6906.2344 97.3923 -81339.6623 583.0845 0.0000 0.0000 24386.9391 -36969.5037 309.9124 -61356.4428 -36799.5817 310.8682 -287.4710 -263.6656 349947.0964 -7.8713 -7.7757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43445000 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: 43445500 20.4043 -154.43 123.07 -154.43 -407.591 -62.3269 123.07 -62.3269 -146.628 GPRESSURE: 43445500 53.776 -210.925 116.113 5.97042 -423.352 -54.3352 235.056 -136.875 -106.916 PRESSAVG: 43445500 28.0429 -10.5532 -0.977633 -10.5532 -8.63591 -15.7325 -0.977633 -15.7325 6.95924 GPRESSAVG: 43445500 29.3271 -11.0043 -0.913161 -12.8301 -11.3375 -14.8835 -2.23874 -15.7832 5.7769 TIMING: 43445500 CPU: 46042.5, 0.00958644/step Wall: 46042.5, 0.00958644/step, 17.454 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43445500 1961.2592 10522.3982 6873.8683 97.2032 -81203.1437 534.9635 0.0000 0.0000 24254.8538 -36958.5974 308.2338 -61213.4512 -36763.5399 310.3082 -177.9382 -158.8306 351702.9436 8.7887 7.9222 LDB: ============= START OF LOAD BALANCING ============== 46046.6 LDB: ============== END OF LOAD BALANCING =============== 46046.6 LDB: =============== DONE WITH MIGRATION ================ 46046.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46047 LDB: Largest compute 109 load 0.041697 is 12.6% of average load 0.329969 LDB: Average compute 0.012454 is 3.8% of average load 0.329969 LDB: TIME 46047 LOAD: AVG 0.329969 MAX 0.35758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46047 LOAD: AVG 0.329969 MAX 0.35758 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46047 LOAD: AVG 0.329969 MAX 0.348807 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46047 LDB: =============== DONE WITH MIGRATION ================ 46047 Info: useSync: 1 useProxySync: 0 PRESSURE: 43446000 -168.019 121.054 -39.7507 121.054 -484.272 46.1847 -39.7507 46.1847 220.359 GPRESSURE: 43446000 -54.8904 135.626 69.5484 -7.19434 -457.813 100.845 -4.41921 -50.9235 130.215 PRESSAVG: 43446000 -7.84964 -21.0998 56.2935 -21.0998 -47.7105 10.4058 56.2935 10.4058 -4.30432 GPRESSAVG: 43446000 -8.89446 -21.7482 56.9798 -22.4968 -46.9975 9.051 56.2819 11.5137 -5.88737 TIMING: 43446000 CPU: 46047.3, 0.00963735/step Wall: 46047.3, 0.00963735/step, 17.5453 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43446000 1898.2029 10377.5909 6844.9250 84.4394 -81233.2278 455.5496 0.0000 0.0000 24431.2177 -37141.3024 310.4751 -61572.5201 -36964.2274 310.8125 -143.9771 -127.4959 350257.1933 -19.9548 -20.5931 PRESSURE: 43446500 24.0455 -245.846 14.3916 -245.846 416.256 -53.0167 14.3916 -53.0167 -225.016 GPRESSURE: 43446500 19.9424 -257.852 34.5 -150.281 316.169 -99.969 -20.1698 -184.942 -101.859 PRESSAVG: 43446500 15.371 -31.6651 15.4575 -31.6651 -30.3376 14.2948 15.4575 14.2948 -12.5489 GPRESSAVG: 43446500 15.2709 -32.2208 15.9309 -31.2708 -31.8575 15.8029 16.5762 13.6037 -13.2563 TIMING: 43446500 CPU: 46052.1, 0.00961204/step Wall: 46052.1, 0.00961204/step, 17.4979 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43446500 1920.4764 10465.5081 6912.8003 86.2581 -81566.9393 747.4181 0.0000 0.0000 24338.2479 -37096.2304 309.2936 -61434.4783 -36920.7733 310.3276 71.7620 78.0840 350758.6630 -9.1719 -9.9477 PRESSURE: 43447000 447.147 -112.451 146.679 -112.451 -226.386 -37.3156 146.679 -37.3156 -172.03 GPRESSURE: 43447000 414.804 -256.712 75.781 -81.4077 -190.127 -64.564 23.4434 -16.433 -163.554 PRESSAVG: 43447000 71.1778 30.3046 -4.83792 30.3046 -20.7906 -14.637 -4.83792 -14.637 18.5663 GPRESSAVG: 43447000 71.4841 30.6209 -4.23152 28.7746 -19.8626 -15.3198 -4.09299 -10.6118 19.2272 TIMING: 43447000 CPU: 46056.9, 0.00957928/step Wall: 46056.9, 0.00957928/step, 17.437 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43447000 1917.9316 10493.2706 6869.8725 89.5159 -81448.9540 761.2526 0.0000 0.0000 24329.7328 -36987.3780 309.1854 -61317.1108 -36809.2885 310.4392 16.2440 20.3741 350140.0190 22.9845 23.6162 LDB: ============= START OF LOAD BALANCING ============== 46062 LDB: ============== END OF LOAD BALANCING =============== 46062 LDB: =============== DONE WITH MIGRATION ================ 46062 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46062.4 LDB: Largest compute 2558 load 0.039779 is 12.0% of average load 0.330242 LDB: Average compute 0.012477 is 3.8% of average load 0.330242 LDB: TIME 46062.4 LOAD: AVG 0.330242 MAX 0.353593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46062.4 LOAD: AVG 0.330242 MAX 0.353593 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46062.4 LOAD: AVG 0.330242 MAX 0.349576 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46062.4 LDB: =============== DONE WITH MIGRATION ================ 46062.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43447500 65.4709 320.187 93.8109 320.187 195.219 -8.63964 93.8109 -8.63964 11.4475 GPRESSURE: 43447500 88.608 165.344 12.0191 395.998 270.201 -139.568 312.682 217.603 -51.8167 PRESSAVG: 43447500 159.2 -21.6522 -25.3889 -21.6522 -145.261 42.0869 -25.3889 42.0869 8.13113 GPRESSAVG: 43447500 158.565 -19.7026 -26.3108 -19.5225 -145.952 42.4135 -24.4345 42.3278 5.55699 TIMING: 43447500 CPU: 46061.7, 0.00960086/step Wall: 46061.7, 0.00960086/step, 17.4749 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43447500 1823.3056 10371.7298 6933.1872 83.3443 -81411.8371 617.5145 0.0000 0.0000 24409.1981 -37173.5575 310.1953 -61582.7556 -36986.6598 310.0804 90.7124 102.3307 349862.4072 7.3567 6.0566 PRESSURE: 43448000 -399.66 -43.9402 162.698 -43.9402 -609.668 -89.7482 162.698 -89.7482 -459.795 GPRESSURE: 43448000 -320.698 -50.8538 160.003 -33.1802 -689 56.3791 154.189 -42.8603 -366.636 PRESSAVG: 43448000 83.8181 -22.287 -4.88132 -22.287 -87.0827 -18.1266 -4.88132 -18.1266 11.1913 GPRESSAVG: 43448000 83.0492 -23.3267 -5.44572 -21.5691 -87.8868 -19.4508 -5.50102 -19.5203 9.58528 TIMING: 43448000 CPU: 46066.5, 0.00962745/step Wall: 46066.5, 0.00962744/step, 17.5219 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43448000 1909.6551 10360.4392 6882.1342 83.4920 -81236.2795 548.1583 0.0000 0.0000 24534.1341 -36918.2666 311.7830 -61452.4007 -36733.7403 310.2572 -489.7076 -458.7781 350605.8250 2.6423 1.5826 PRESSURE: 43448500 -326.684 30.9331 -41.0683 30.9331 -17.7045 0.984569 -41.0683 0.984569 -19.227 GPRESSURE: 43448500 -291.3 65.2688 -78.8061 5.08687 65.6606 6.08041 -22.4566 -41.7039 -14.9059 PRESSAVG: 43448500 0.105073 -38.7342 -9.79603 -38.7342 -5.26227 35.756 -9.79603 35.756 0.679941 GPRESSAVG: 43448500 -0.494768 -37.9613 -9.31853 -37.4851 -3.87621 35.1545 -10.5437 37.591 1.12792 TIMING: 43448500 CPU: 46071.3, 0.00962625/step Wall: 46071.3, 0.00962625/step, 17.5184 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43448500 1863.2619 10410.8828 6926.3437 90.7341 -81793.9359 759.4552 0.0000 0.0000 24246.2926 -37496.9657 308.1250 -61743.2582 -37317.3108 309.4074 -121.2051 -80.1816 349758.0518 -1.4924 -1.0810 LDB: ============= START OF LOAD BALANCING ============== 46077.4 LDB: ============== END OF LOAD BALANCING =============== 46077.4 LDB: =============== DONE WITH MIGRATION ================ 46077.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46077.8 LDB: Largest compute 2515 load 0.043179 is 13.1% of average load 0.329443 LDB: Average compute 0.012486 is 3.8% of average load 0.329443 LDB: TIME 46077.8 LOAD: AVG 0.329443 MAX 0.363309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46077.8 LOAD: AVG 0.329443 MAX 0.363309 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46077.8 LOAD: AVG 0.329443 MAX 0.348313 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46077.8 LDB: =============== DONE WITH MIGRATION ================ 46077.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43449000 303.804 -156.217 -56.1834 -156.217 -68.3216 148.115 -56.1834 148.115 295.13 GPRESSURE: 43449000 283.985 4.00932 -18.2248 -400.285 87.5313 105.387 -146.05 135.252 286.267 PRESSAVG: 43449000 56.6107 -53.9187 -25.1106 -53.9187 -44.3522 4.80199 -25.1106 4.80199 -0.0933246 GPRESSAVG: 43449000 57.8963 -53.7047 -25.0193 -55.7555 -44.3802 5.48393 -23.9807 2.77414 0.93635 TIMING: 43449000 CPU: 46076.2, 0.00972191/step Wall: 46076.2, 0.00972191/step, 17.6912 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43449000 1913.9502 10561.9216 6889.0870 105.0788 -81520.4986 621.7517 0.0000 0.0000 24292.5896 -37136.1198 308.7134 -61428.7094 -36960.3115 308.8161 176.8711 219.2611 351457.2823 4.0551 4.8175 PRESSURE: 43449500 142.355 303.606 99.9431 303.606 26.1378 425.861 99.9431 425.861 598.36 GPRESSURE: 43449500 175.364 56.4593 11.5824 381.117 12.2667 541.638 36.3076 330.408 592.124 PRESSAVG: 43449500 83.4849 -42.8162 11.7447 -42.8162 -63.5993 9.30031 11.7447 9.30031 33.913 GPRESSAVG: 43449500 83.4513 -43.7495 11.4952 -43.4438 -63.0502 10.0452 9.52556 8.69172 33.6954 TIMING: 43449500 CPU: 46081.1, 0.0097276/step Wall: 46081.1, 0.0097276/step, 17.7002 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43449500 1923.6260 10390.0777 6894.0665 93.3816 -81526.4403 624.7642 0.0000 0.0000 24443.9975 -37156.5267 310.6375 -61600.5242 -36975.2466 309.8059 255.6176 259.9183 349795.2110 17.9329 18.0322 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 -309.885 -0.94905 277.311 -0.94905 861.617 80.7856 277.311 80.7856 354.303 GPRESSURE: 43450000 -173.807 -17.6627 244.974 21.0847 861.636 225.312 17.4318 -92.4206 266.19 PRESSAVG: 43450000 8.85363 -20.0416 14.2293 -20.0416 -24.52 -0.458523 14.2293 -0.458523 33.1502 GPRESSAVG: 43450000 10.0715 -17.5551 16.2312 -20.0331 -28.0529 -0.461205 14.4214 0.247095 35.1756 TIMING: 43450000 CPU: 46086, 0.00979282/step Wall: 46086, 0.00979282/step, 17.8175 hours remaining, 3945.199219 MB of memory 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 1895.3346 10268.4124 6879.7643 87.0331 -81775.1308 829.6354 0.0000 0.0000 24278.6650 -37536.2861 308.5364 -61814.9511 -37360.2631 309.0192 302.0116 318.0064 349586.0670 5.8280 5.7314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43450000 PRESSURE: 43450500 114.12 -87.3694 -100.532 -87.3694 -724.096 179.017 -100.532 179.017 -496.246 GPRESSURE: 43450500 155.936 -45.2658 33.1839 -205.17 -694.667 215 -124.985 124.889 -529.11 PRESSAVG: 43450500 28.0527 32.5986 29.5581 32.5986 -1.8036 -2.67276 29.5581 -2.67276 -9.155 GPRESSAVG: 43450500 28.3415 31.2627 28.6992 34.013 -0.636552 -2.72823 30.3029 -4.50337 -6.82686 TIMING: 43450500 CPU: 46090.9, 0.00977503/step Wall: 46090.9, 0.00977503/step, 17.7838 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43450500 1901.4199 10472.8162 6831.1023 84.6459 -81445.3098 482.0392 0.0000 0.0000 24315.6083 -37357.6780 309.0059 -61673.2863 -37189.2978 308.0404 -368.7405 -355.9468 351139.3311 5.6980 6.9594 LDB: ============= START OF LOAD BALANCING ============== 46093 LDB: ============== END OF LOAD BALANCING =============== 46093 LDB: =============== DONE WITH MIGRATION ================ 46093 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46093.4 LDB: Largest compute 2515 load 0.045737 is 13.9% of average load 0.328823 LDB: Average compute 0.012443 is 3.8% of average load 0.328823 LDB: TIME 46093.4 LOAD: AVG 0.328823 MAX 0.368262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46093.4 LOAD: AVG 0.328823 MAX 0.368262 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46093.4 LOAD: AVG 0.328823 MAX 0.34683 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46093.4 LDB: =============== DONE WITH MIGRATION ================ 46093.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43451000 -1.31845 252.949 -115.523 252.949 -381.183 -228.359 -115.523 -228.359 48.6708 GPRESSURE: 43451000 44.2111 166.996 -143.797 111.178 -387.084 -206.231 -202.411 -303.221 91.9569 PRESSAVG: 43451000 15.6989 -8.76343 -0.400275 -8.76343 5.97205 -40.728 -0.400275 -40.728 11.273 GPRESSAVG: 43451000 16.8785 -8.67499 -0.599777 -10.961 4.79215 -41.868 -1.83331 -38.0243 10.7856 TIMING: 43451000 CPU: 46095.7, 0.00977029/step Wall: 46095.7, 0.00977029/step, 17.7738 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43451000 1915.8609 10432.9371 6904.6207 79.7651 -81320.4613 490.2707 0.0000 0.0000 24271.3634 -37225.6433 308.4436 -61497.0067 -37055.4402 308.8828 -111.2770 -83.6388 350318.3752 10.9813 10.8187 PRESSURE: 43451500 -1.66587 -42.3942 -14.1368 -42.3942 -163.258 -314.041 -14.1368 -314.041 -61.9813 GPRESSURE: 43451500 -93.0126 -210.952 -138.635 62.2958 -45.6985 -256.442 -60.1847 -333.107 13.0322 PRESSAVG: 43451500 0.343826 5.45108 -6.78569 5.45108 64.5971 -29.6545 -6.78569 -29.6545 39.6941 GPRESSAVG: 43451500 -1.548 7.57562 -5.25563 4.87011 64.1907 -27.1601 -7.45133 -31.1243 39.9504 TIMING: 43451500 CPU: 46100.7, 0.00989627/step Wall: 46100.7, 0.00989627/step, 18.0016 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43451500 1881.1393 10517.2359 6871.3626 92.9271 -81710.9691 701.9399 0.0000 0.0000 24526.0064 -37120.3579 311.6797 -61646.3643 -36931.2196 309.7177 -75.6349 -41.8930 350031.4444 34.8783 34.1977 PRESSURE: 43452000 369.931 30.2842 45.0974 30.2842 282.484 -245.346 45.0974 -245.346 136.928 GPRESSURE: 43452000 391.62 -153.762 58.4255 153.983 374.747 -235.924 -33.1056 -116.848 5.68302 PRESSAVG: 43452000 -0.608625 -47.0788 -1.00181 -47.0788 30.8707 5.94486 -1.00181 5.94486 15.5665 GPRESSAVG: 43452000 0.0836597 -47.128 -0.665072 -47.5753 29.9792 5.94765 -1.49132 7.49425 16.0032 TIMING: 43452000 CPU: 46105.6, 0.00977277/step Wall: 46105.6, 0.00977277/step, 17.7756 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43452000 1871.1596 10378.3688 6928.9096 89.7268 -81542.2257 722.9946 0.0000 0.0000 24545.7154 -37005.3511 311.9301 -61551.0665 -36826.4670 309.9256 263.1144 257.3501 350034.7645 15.2762 15.3553 LDB: ============= START OF LOAD BALANCING ============== 46108.7 LDB: ============== END OF LOAD BALANCING =============== 46108.7 LDB: =============== DONE WITH MIGRATION ================ 46108.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46109.1 LDB: Largest compute 2514 load 0.044894 is 13.6% of average load 0.329841 LDB: Average compute 0.012428 is 3.8% of average load 0.329841 LDB: TIME 46109.1 LOAD: AVG 0.329841 MAX 0.355149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46109.1 LOAD: AVG 0.329841 MAX 0.355149 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46109.1 LOAD: AVG 0.329841 MAX 0.348646 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46109.1 LDB: =============== DONE WITH MIGRATION ================ 46109.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43452500 -301.197 -222.302 -184.757 -222.302 48.8333 -266.532 -184.757 -266.532 -220.401 GPRESSURE: 43452500 -85.3535 -379.903 -200.85 -190.811 -14.5319 -214.933 -164.245 -104.773 -237.387 PRESSAVG: 43452500 -50.9805 17.9031 45.463 17.9031 -11.6284 -60.1809 45.463 -60.1809 13.4747 GPRESSAVG: 43452500 -52.3485 18.0481 49.0518 18.5583 -9.63709 -58.2425 43.7978 -61.9947 13.651 TIMING: 43452500 CPU: 46110.4, 0.00963137/step Wall: 46110.4, 0.00963137/step, 17.5171 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43452500 1886.5042 10381.8350 6872.2448 96.9065 -81351.2729 576.7773 0.0000 0.0000 24410.5217 -37126.4835 310.2121 -61537.0051 -36951.0416 310.2349 -157.5881 -112.4241 350352.6721 -16.3781 -16.1115 PRESSURE: 43453000 -727.518 -135.216 -39.0345 -135.216 -357.998 281.006 -39.0345 281.006 -314.307 GPRESSURE: 43453000 -636.307 -21.1491 -23.9448 -92.028 -315.613 209.629 0.064898 146.704 -350.973 PRESSAVG: 43453000 -3.122 6.46268 49.6688 6.46268 -37.4262 -18.1483 49.6688 -18.1483 -14.2086 GPRESSAVG: 43453000 -2.13044 6.88459 48.0679 8.54646 -38.2913 -20.0182 50.9646 -17.8316 -14.9429 TIMING: 43453000 CPU: 46115.2, 0.00963325/step Wall: 46115.2, 0.00963325/step, 17.5191 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43453000 1875.1252 10388.6142 6907.4731 93.4341 -81132.0366 337.9964 0.0000 0.0000 24334.1938 -37195.1997 309.2421 -61529.3935 -37015.6927 309.0662 -466.6079 -434.2976 351567.7970 -18.2523 -18.4549 PRESSURE: 43453500 -1003.71 -247.144 634.698 -247.144 -24.3109 488.41 634.698 488.41 -234.541 GPRESSURE: 43453500 -1037.53 -181.773 467.739 -121.616 -16.1474 397.127 448.653 435.321 -148.443 PRESSAVG: 43453500 80.7321 -43.135 4.5662 -43.135 -53.5363 -6.2032 4.5662 -6.2032 -1.54474 GPRESSAVG: 43453500 80.9565 -43.4846 3.87451 -43.0312 -56.9154 -6.91096 6.05364 -6.5704 -0.115945 TIMING: 43453500 CPU: 46120, 0.00966179/step Wall: 46120, 0.00966179/step, 17.5697 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43453500 1963.9343 10399.7800 6875.8842 93.0661 -81233.5112 540.8570 0.0000 0.0000 24229.3073 -37130.6822 307.9092 -61359.9896 -36958.1751 309.4681 -420.8532 -400.7082 350441.0199 8.5503 7.9751 LDB: ============= START OF LOAD BALANCING ============== 46124.2 LDB: ============== END OF LOAD BALANCING =============== 46124.2 LDB: =============== DONE WITH MIGRATION ================ 46124.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46124.6 LDB: Largest compute 109 load 0.040972 is 12.4% of average load 0.330003 LDB: Average compute 0.012479 is 3.8% of average load 0.330003 LDB: TIME 46124.6 LOAD: AVG 0.330003 MAX 0.360461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46124.6 LOAD: AVG 0.330003 MAX 0.360461 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46124.6 LOAD: AVG 0.330003 MAX 0.349044 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46124.6 LDB: =============== DONE WITH MIGRATION ================ 46124.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43454000 -3.60015 283.982 -5.7871 283.982 -411.336 -51.5117 -5.7871 -51.5117 343.274 GPRESSURE: 43454000 -220.019 192.114 10.2162 301.647 -116.485 -43.5337 -26.2491 34.0732 373.374 PRESSAVG: 43454000 13.8719 30.2845 27.6722 30.2845 -5.43022 -11.3523 27.6722 -11.3523 13.2388 GPRESSAVG: 43454000 14.5207 31.1049 29.7353 30.0315 -4.09588 -9.95198 27.8365 -10.7598 13.4869 TIMING: 43454000 CPU: 46124.9, 0.00972353/step Wall: 46124.9, 0.00972353/step, 17.6806 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43454000 1960.2782 10469.3777 6917.0336 96.2301 -81593.7780 626.7748 0.0000 0.0000 24604.2532 -36919.8306 312.6741 -61524.0837 -36739.6385 310.6442 -23.8875 12.2902 349244.3968 7.2268 7.9706 PRESSURE: 43454500 -133.385 -283.671 -180.428 -283.671 -193.841 611.908 -180.428 611.908 -587.994 GPRESSURE: 43454500 -233.307 -171.868 -79.2066 -296.732 -199.835 607.304 -171.391 661.946 -437.057 PRESSAVG: 43454500 54.4092 36.3888 31.8245 36.3888 -89.8472 -8.0605 31.8245 -8.0605 -5.26159 GPRESSAVG: 43454500 51.5174 37.0222 31.8315 35.2667 -87.453 -6.36017 30.9313 -8.33843 -4.17046 TIMING: 43454500 CPU: 46129.7, 0.00961795/step Wall: 46129.7, 0.00961795/step, 17.4873 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43454500 1924.5566 10458.2242 6878.4997 86.7872 -80901.5964 365.6463 0.0000 0.0000 24432.6162 -36755.2661 310.4929 -61187.8824 -36585.0420 311.2471 -305.0731 -290.0663 350987.5673 -13.5665 -13.3687 WRITING COORDINATES TO DCD FILE AT STEP 43455000 WRITING COORDINATES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43455000 391.315 140.511 136.426 140.511 242.246 -28.9418 136.426 -28.9418 -3.37041 GPRESSURE: 43455000 440.622 264.886 138.503 192.635 147.064 -185.508 181.064 82.6495 61.64 PRESSAVG: 43455000 65.9792 27.553 -46.3098 27.553 -45.2035 -45.8682 -46.3098 -45.8682 -12.9343 GPRESSAVG: 43455000 67.937 28.3681 -46.4913 27.1778 -46.0589 -47.364 -46.4894 -46.0345 -14.3466 TIMING: 43455000 CPU: 46134.6, 0.00969201/step Wall: 46134.6, 0.00969201/step, 17.6206 hours remaining, 3945.199219 MB of memory 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 1867.3359 10509.8387 6864.1976 96.1071 -81246.7591 622.5786 0.0000 0.0000 24381.6604 -36905.0409 309.8453 -61286.7013 -36729.7992 311.3958 210.0637 216.4420 350124.4461 2.6138 2.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43455000 LDB: ============= START OF LOAD BALANCING ============== 46139.7 LDB: ============== END OF LOAD BALANCING =============== 46139.7 LDB: =============== DONE WITH MIGRATION ================ 46139.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46140 LDB: Largest compute 91 load 0.041939 is 12.8% of average load 0.328424 LDB: Average compute 0.012459 is 3.8% of average load 0.328424 LDB: TIME 46140.1 LOAD: AVG 0.328424 MAX 0.349935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46140.1 LOAD: AVG 0.328424 MAX 0.349935 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46140.1 LOAD: AVG 0.328424 MAX 0.347517 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46140.1 LDB: =============== DONE WITH MIGRATION ================ 46140.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43455500 -301.691 376.589 -7.5784 376.589 283.793 -333 -7.5784 -333 261.852 GPRESSURE: 43455500 -73.2093 311.312 137.059 266.67 331.915 -192.326 -66.3478 -233.392 46.5593 PRESSAVG: 43455500 -4.01125 53.7951 -33.0952 53.7951 33.5607 -38.0018 -33.0952 -38.0018 8.00424 GPRESSAVG: 43455500 -7.07605 54.6771 -31.6053 53.2944 35.2027 -36.7604 -34.2968 -38.4744 8.85604 TIMING: 43455500 CPU: 46139.4, 0.00972426/step Wall: 46139.4, 0.00972426/step, 17.6779 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43455500 1905.4780 10468.8450 6874.1064 91.4551 -81457.8518 837.2875 0.0000 0.0000 24493.4471 -36787.2328 311.2659 -61280.6799 -36617.6579 311.2036 81.3178 101.7550 350212.6814 12.5179 12.3276 PRESSURE: 43456000 -178.791 -65.3163 -439.074 -65.3163 104.495 -368.669 -439.074 -368.669 1028.9 GPRESSURE: 43456000 -29.9981 80.8023 -315.265 -44.1745 50.7293 -201.404 -557.464 -179.792 962.184 PRESSAVG: 43456000 21.2359 13.9639 -39.2828 13.9639 81.4839 8.78969 -39.2828 8.78969 -29.059 GPRESSAVG: 43456000 21.6804 14.8011 -41.1234 16.1327 83.0986 9.25405 -38.8448 11.8576 -26.9923 TIMING: 43456000 CPU: 46144.2, 0.00958614/step Wall: 46144.2, 0.00958614/step, 17.4255 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43456000 1869.9396 10466.3410 6858.9444 96.3247 -81491.1229 637.0662 0.0000 0.0000 24245.7467 -37316.7603 308.1181 -61562.5070 -37131.1294 310.8727 318.2023 327.6384 349272.4107 24.5536 25.9289 PRESSURE: 43456500 -706.259 -5.16393 -186.03 -5.16393 382.855 -73.8219 -186.03 -73.8219 79.8683 GPRESSURE: 43456500 -635.634 -49.5975 -167.718 7.38902 312.098 -127.042 -120.242 353.494 146.039 PRESSAVG: 43456500 -12.3218 -11.7865 -40.4153 -11.7865 51.284 9.57477 -40.4153 9.57477 7.98985 GPRESSAVG: 43456500 -12.7187 -11.1355 -40.7562 -11.4204 52.9668 8.46359 -39.9778 8.40185 6.82469 TIMING: 43456500 CPU: 46149, 0.0096273/step Wall: 46149, 0.0096273/step, 17.499 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43456500 1889.8729 10366.0488 6877.3469 89.3307 -81324.8447 529.6682 0.0000 0.0000 24363.0165 -37209.5606 309.6084 -61572.5772 -37036.8211 309.5983 -81.1788 -59.1656 347976.9813 15.6507 15.6909 LDB: ============= START OF LOAD BALANCING ============== 46155 LDB: ============== END OF LOAD BALANCING =============== 46155 LDB: =============== DONE WITH MIGRATION ================ 46155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46155.4 LDB: Largest compute 95 load 0.041716 is 12.6% of average load 0.331230 LDB: Average compute 0.012487 is 3.8% of average load 0.331230 LDB: TIME 46155.4 LOAD: AVG 0.33123 MAX 0.351503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46155.4 LOAD: AVG 0.33123 MAX 0.351503 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46155.4 LOAD: AVG 0.33123 MAX 0.350791 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46155.4 LDB: =============== DONE WITH MIGRATION ================ 46155.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43457000 123.436 -344.639 -429.262 -344.639 -179.651 426.513 -429.262 426.513 371.141 GPRESSURE: 43457000 229.049 -357.738 -352.457 -273.811 -272.964 352.574 -176.28 429.302 386.664 PRESSAVG: 43457000 0.880261 7.50708 18.6758 7.50708 -29.0149 2.22285 18.6758 2.22285 4.82212 GPRESSAVG: 43457000 0.349782 7.8809 18.7821 4.94122 -28.5036 1.13088 17.9709 1.31703 6.59164 TIMING: 43457000 CPU: 46153.8, 0.00958783/step Wall: 46153.8, 0.00958783/step, 17.4259 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43457000 1918.7320 10471.4984 6891.2791 93.8900 -81488.3440 640.9577 0.0000 0.0000 24412.2795 -37059.7074 310.2344 -61471.9869 -36884.8852 310.1557 104.9753 114.2496 349878.6092 -7.7708 -7.1874 PRESSURE: 43457500 172.679 -256.694 139.459 -256.694 389.922 429.481 139.459 429.481 -86.4798 GPRESSURE: 43457500 228.17 -194.317 40.6203 -227.467 440.101 426.173 206.627 115.14 -89.6566 PRESSAVG: 43457500 -67.537 -20.4617 45.1057 -20.4617 35.8835 44.9738 45.1057 44.9738 0.0776604 GPRESSAVG: 43457500 -68.7068 -20.6152 44.0429 -20.3205 36.3981 43.8769 45.3565 44.9666 -1.97594 TIMING: 43457500 CPU: 46158.7, 0.00968886/step Wall: 46158.7, 0.00968886/step, 17.6082 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43457500 1959.2592 10507.2144 6882.5923 92.1758 -81459.8088 661.8054 0.0000 0.0000 24457.5271 -36899.2346 310.8094 -61356.7617 -36711.3572 310.6425 158.7071 192.8713 348639.2580 -10.5253 -11.4282 PRESSURE: 43458000 -522.654 -211.779 75.0332 -211.779 205.35 -240.221 75.0332 -240.221 -634.786 GPRESSURE: 43458000 -471.763 -36.148 126.762 -184.421 132.489 -185.69 37.4368 -456.294 -578.324 PRESSAVG: 43458000 37.0083 -1.04336 28.0024 -1.04336 -37.244 -28.4655 28.0024 -28.4655 -18.1319 GPRESSAVG: 43458000 37.2269 -2.11682 29.0133 -2.7472 -37.1798 -28.4412 26.69 -31.1806 -18.4663 TIMING: 43458000 CPU: 46163.5, 0.00970896/step Wall: 46163.5, 0.00970896/step, 17.6433 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43458000 1940.8074 10459.5457 6841.8130 85.0189 -81218.0325 473.8764 0.0000 0.0000 24456.6242 -36960.3468 310.7980 -61416.9710 -36783.3520 311.5854 -317.3630 -305.8660 350797.8792 -6.1225 -6.1397 PRESSURE: 43458500 679.192 77.1045 -103.126 77.1045 115.92 40.0181 -103.126 40.0181 415.127 GPRESSURE: 43458500 685.072 66.3742 -56.1489 132.534 149.411 59.1036 -179.588 -14.863 434.837 PRESSAVG: 43458500 14.4716 -27.3036 -45.6611 -27.3036 -56.1489 -20.2347 -45.6611 -20.2347 2.44907 GPRESSAVG: 43458500 14.3421 -26.6718 -47.5198 -27.0941 -56.742 -19.4678 -45.6754 -17.6138 2.78485 TIMING: 43458500 CPU: 46168.4, 0.00968785/step Wall: 46168.4, 0.00968785/step, 17.6036 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43458500 1858.1026 10432.9963 6935.5118 97.0914 -81433.9809 902.6785 0.0000 0.0000 24365.7920 -36841.8084 309.6437 -61207.6004 -36674.1977 310.6697 403.4127 423.1068 351243.6177 -13.0761 -13.2050 LDB: ============= START OF LOAD BALANCING ============== 46170.6 LDB: ============== END OF LOAD BALANCING =============== 46170.6 LDB: =============== DONE WITH MIGRATION ================ 46170.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46170.9 LDB: Largest compute 2569 load 0.041217 is 12.5% of average load 0.330372 LDB: Average compute 0.012445 is 3.8% of average load 0.330372 LDB: TIME 46170.9 LOAD: AVG 0.330372 MAX 0.354425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46170.9 LOAD: AVG 0.330372 MAX 0.354425 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46170.9 LOAD: AVG 0.330372 MAX 0.349463 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46171 LDB: =============== DONE WITH MIGRATION ================ 46171 Info: useSync: 1 useProxySync: 0 PRESSURE: 43459000 -639.559 123.82 -27.3196 123.82 339.344 -254.836 -27.3196 -254.836 -386.693 GPRESSURE: 43459000 -520.996 212.444 -166.073 220.34 315.392 -242.132 114.61 -222.806 -438.827 PRESSAVG: 43459000 39.7538 14.9996 -6.44064 14.9996 35.2917 -14.2325 -6.44064 -14.2325 -10.749 GPRESSAVG: 43459000 39.5273 14.3003 -4.94963 12.7031 38.1034 -13.849 -4.4068 -14.9534 -10.2648 TIMING: 43459000 CPU: 46173.2, 0.00972372/step Wall: 46173.2, 0.00972372/step, 17.6675 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43459000 1942.9549 10515.2696 6916.3994 85.7075 -81219.1229 391.4301 0.0000 0.0000 24646.0977 -36721.2636 313.2058 -61367.3613 -36553.2514 311.1201 -228.9693 -214.8102 350740.1226 21.4322 22.4553 PRESSURE: 43459500 -512.903 146.319 179.644 146.319 -282.922 -169.468 179.644 -169.468 -377.157 GPRESSURE: 43459500 -602.071 110.787 51.7558 13.3928 -255.501 -126.101 233.456 -210.295 -277.654 PRESSAVG: 43459500 42.8863 0.5852 27.8963 0.5852 -66.0358 17.363 27.8963 17.363 5.0591 GPRESSAVG: 43459500 43.7921 2.01667 27.2133 2.23072 -67.292 17.2241 27.1233 18.6991 4.07493 TIMING: 43459500 CPU: 46178.1, 0.009716/step Wall: 46178.1, 0.009716/step, 17.6521 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43459500 1908.8125 10374.7437 6917.5757 91.1913 -81180.1353 514.6925 0.0000 0.0000 24417.2219 -36955.8977 310.2972 -61373.1196 -36768.0060 311.3045 -390.9937 -378.4084 350656.1072 -6.0301 -6.4750 WRITING COORDINATES TO DCD FILE AT STEP 43460000 WRITING COORDINATES TO RESTART FILE AT STEP 43460000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43460000 -585.217 245.146 -105.423 245.146 -78.6123 212.513 -105.423 212.513 388.412 GPRESSURE: 43460000 -387.498 198.461 -88.0933 187.373 -95.1475 79.2135 -93.1792 130.565 223.869 PRESSAVG: 43460000 43.699 -34.0567 20.5401 -34.0567 -81.9799 44.3108 20.5401 44.3108 -8.11888 GPRESSAVG: 43460000 45.0132 -31.5677 21.699 -35.8199 -80.7965 43.4032 20.0482 42.7791 -9.07827 TIMING: 43460000 CPU: 46182.9, 0.00967738/step Wall: 46182.9, 0.00967738/step, 17.5806 hours remaining, 3945.199219 MB of memory 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 1813.1328 10358.4631 6862.0657 101.8072 -81205.8126 648.0829 0.0000 0.0000 24492.6525 -36929.6084 311.2558 -61422.2609 -36743.7932 309.9130 -91.8058 -86.2586 350774.6854 -15.4666 -14.9539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43460000 WRITING VELOCITIES TO RESTART FILE AT STEP 43460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 46186.1 LDB: ============== END OF LOAD BALANCING =============== 46186.1 LDB: =============== DONE WITH MIGRATION ================ 46186.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46186.5 LDB: Largest compute 2463 load 0.040471 is 12.3% of average load 0.328959 LDB: Average compute 0.012459 is 3.8% of average load 0.328959 LDB: TIME 46186.5 LOAD: AVG 0.328959 MAX 0.356508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46186.5 LOAD: AVG 0.328959 MAX 0.356508 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46186.5 LOAD: AVG 0.328959 MAX 0.347842 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46186.5 LDB: =============== DONE WITH MIGRATION ================ 46186.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43460500 -101.803 -343.354 -41.2222 -343.354 84.967 -49.7223 -41.2222 -49.7223 238.581 GPRESSURE: 43460500 -97.6633 -59.7231 38.915 -327.061 12.1269 38.9685 -269.474 -114.569 428.798 PRESSAVG: 43460500 29.3028 29.6424 27.253 29.6424 7.77061 18.5331 27.253 18.5331 -6.79378 GPRESSAVG: 43460500 29.152 28.8191 25.7184 29.0644 7.44891 19.0227 25.0306 17.5751 -5.90711 TIMING: 43460500 CPU: 46187.8, 0.00970688/step Wall: 46187.8, 0.00970688/step, 17.6328 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43460500 1875.6215 10454.9100 6915.2538 89.0145 -81509.6171 620.7534 0.0000 0.0000 24323.1220 -37230.9419 309.1014 -61554.0638 -37041.9191 310.1925 73.9149 114.4206 350495.2351 10.0932 10.2313 PRESSURE: 43461000 83.993 -64.9114 -122.62 -64.9114 -68.2267 119.079 -122.62 119.079 -56.8606 GPRESSURE: 43461000 128.439 33.6156 -121.58 -114.627 -192.193 215.54 80.1595 84.3913 9.22502 PRESSAVG: 43461000 -7.6207 22.9991 4.78793 22.9991 -4.46978 -6.37376 4.78793 -6.37376 1.15284 GPRESSAVG: 43461000 -7.7328 23.3079 3.1835 21.5353 -3.50435 -4.37036 6.60144 -6.73247 0.44541 TIMING: 43461000 CPU: 46192.6, 0.00971223/step Wall: 46192.6, 0.00971223/step, 17.6412 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43461000 1861.7705 10570.7151 6893.6492 97.0114 -81362.8591 564.3880 0.0000 0.0000 24386.5298 -36988.7950 309.9072 -61375.3248 -36805.4266 310.0004 -13.6981 -18.1766 351082.5061 -3.6459 -3.5972 PRESSURE: 43461500 -151.489 72.9055 -97.855 72.9055 -363.51 -413.093 -97.855 -413.093 -402.637 GPRESSURE: 43461500 -280.374 -0.354208 -31.1317 84.8194 -358.791 -241.248 -150.297 -379.92 -232.511 PRESSAVG: 43461500 67.6469 -40.2361 11.1646 -40.2361 -39.3843 31.6192 11.1646 31.6192 -23.0903 GPRESSAVG: 43461500 67.6188 -40.3037 12.1833 -40.3579 -38.4994 31.0705 7.83205 32.8605 -22.6867 TIMING: 43461500 CPU: 46197.5, 0.00968336/step Wall: 46197.5, 0.00968336/step, 17.5874 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43461500 1925.3055 10378.4167 6954.5887 83.9700 -80871.5156 486.2143 0.0000 0.0000 24331.5344 -36711.4860 309.2083 -61043.0203 -36529.9640 310.3249 -305.8790 -290.5588 350678.9029 1.7241 2.1442 LDB: ============= START OF LOAD BALANCING ============== 46201.6 LDB: ============== END OF LOAD BALANCING =============== 46201.6 LDB: =============== DONE WITH MIGRATION ================ 46201.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46202 LDB: Largest compute 2515 load 0.040737 is 12.4% of average load 0.328886 LDB: Average compute 0.012459 is 3.8% of average load 0.328886 LDB: TIME 46202 LOAD: AVG 0.328886 MAX 0.353007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46202 LOAD: AVG 0.328886 MAX 0.353007 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46202 LOAD: AVG 0.328886 MAX 0.348055 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46202 LDB: =============== DONE WITH MIGRATION ================ 46202 Info: useSync: 1 useProxySync: 0 PRESSURE: 43462000 -303.456 163.653 292.877 163.653 -444.584 -53.2609 292.877 -53.2609 -174.818 GPRESSURE: 43462000 -442.622 22.613 226.836 123.618 -241.421 141.872 473.299 -57.6048 -227.625 PRESSAVG: 43462000 13.056 29.1068 9.42175 29.1068 -38.0207 -51.3499 9.42175 -51.3499 4.8688 GPRESSAVG: 43462000 13.8662 29.1949 8.19704 29.174 -37.1308 -54.2468 10.0327 -50.4531 6.0576 TIMING: 43462000 CPU: 46202.3, 0.00970446/step Wall: 46202.3, 0.00970446/step, 17.6244 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43462000 1887.9491 10468.5308 6945.6213 89.8008 -81202.8084 631.6141 0.0000 0.0000 24343.9099 -36835.3824 309.3656 -61179.2923 -36655.2635 311.0866 -307.6194 -303.8894 350565.0691 -6.6986 -5.7357 PRESSURE: 43462500 -540.451 -80.1971 -197.864 -80.1971 -87.8824 502.865 -197.864 502.865 -611.005 GPRESSURE: 43462500 -360.415 -8.57083 -265.861 -80.7423 48.6748 472.498 -381.332 304.071 -824.95 PRESSAVG: 43462500 19.5371 -2.8216 -18.8658 -2.8216 -2.93047 26.4009 -18.8658 26.4009 -0.458423 GPRESSAVG: 43462500 19.1892 -1.80996 -22.3195 -4.94535 -0.672052 27.4128 -18.8199 25.3624 -0.282139 TIMING: 43462500 CPU: 46207.1, 0.00961332/step Wall: 46207.1, 0.00961332/step, 17.4575 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43462500 1925.1721 10557.0210 6930.6587 88.8578 -81353.6292 593.7185 0.0000 0.0000 24505.8607 -36752.3404 311.4237 -61258.2011 -36573.5766 311.9500 -413.1128 -378.8965 350585.7264 5.3827 6.0783 PRESSURE: 43463000 110.214 305.833 -246.1 305.833 245.036 -0.182733 -246.1 -0.182733 80.5144 GPRESSURE: 43463000 151.809 75.7788 -335.706 225.302 274.242 -73.8165 -358.506 -80.1984 6.75664 PRESSAVG: 43463000 26.256 -26.6886 55.0827 -26.6886 -7.02331 -5.18935 55.0827 -5.18935 -28.1503 GPRESSAVG: 43463000 27.7499 -24.6884 53.6963 -23.8542 -9.87095 -4.99658 54.6489 -7.34332 -25.4574 TIMING: 43463000 CPU: 46211.9, 0.00953371/step Wall: 46211.9, 0.00953371/step, 17.3116 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43463000 1905.7915 10365.6506 6929.7474 102.0709 -81602.6164 718.4160 0.0000 0.0000 24664.6729 -36916.2671 313.4419 -61580.9400 -36737.1869 310.8761 145.2547 144.2691 349584.2345 -2.9725 -2.5261 LDB: ============= START OF LOAD BALANCING ============== 46217 LDB: ============== END OF LOAD BALANCING =============== 46217 LDB: =============== DONE WITH MIGRATION ================ 46217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46217.4 LDB: Largest compute 2646 load 0.039992 is 12.1% of average load 0.329935 LDB: Average compute 0.012456 is 3.8% of average load 0.329935 LDB: TIME 46217.4 LOAD: AVG 0.329935 MAX 0.361167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46217.4 LOAD: AVG 0.329935 MAX 0.361167 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46217.4 LOAD: AVG 0.329935 MAX 0.348854 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46217.4 LDB: =============== DONE WITH MIGRATION ================ 46217.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43463500 -190.164 138.268 -230.393 138.268 -246.289 -178.067 -230.393 -178.067 269.338 GPRESSURE: 43463500 -277.966 67.5355 -120.421 243.087 -70.0762 -163.281 -210.003 1.9015 195.03 PRESSAVG: 43463500 -0.786303 -10.4874 -16.4834 -10.4874 2.90909 -37.5772 -16.4834 -37.5772 4.90716 GPRESSAVG: 43463500 -0.935571 -9.26144 -15.8443 -10.3137 3.90647 -37.4991 -15.7778 -37.7255 4.17757 TIMING: 43463500 CPU: 46216.7, 0.00969642/step Wall: 46216.7, 0.00969642/step, 17.6057 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43463500 1935.5758 10460.1981 6943.5375 92.6348 -81510.7919 571.5334 0.0000 0.0000 24390.8730 -37116.4393 309.9624 -61507.3123 -36939.6430 311.0446 -55.7050 -51.0039 349645.8165 2.3433 2.3828 PRESSURE: 43464000 -251.758 45.6879 212.148 45.6879 -563.701 252.553 212.148 252.553 -21.6266 GPRESSURE: 43464000 -328.152 130.449 346.794 134.323 -494.632 366.86 3.32862 217.874 31.0676 PRESSAVG: 43464000 -4.30911 42.5859 32.17 42.5859 90.4926 -50.1688 32.17 -50.1688 19.6863 GPRESSAVG: 43464000 -4.3401 42.5424 33.7324 45.3608 89.9277 -49.528 32.0595 -50.6391 18.607 TIMING: 43464000 CPU: 46221.6, 0.00969513/step Wall: 46221.6, 0.00969513/step, 17.602 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43464000 1887.8125 10312.9204 6896.4347 78.4719 -81346.7825 664.1828 0.0000 0.0000 24463.6404 -37043.3197 310.8871 -61506.9601 -36859.6074 310.0780 -279.0284 -263.9056 349642.5612 35.2899 34.7316 PRESSURE: 43464500 201.429 -152.124 114.262 -152.124 231.012 -306.867 114.262 -306.867 -246.839 GPRESSURE: 43464500 244.992 -199.421 212.711 42.2106 284.53 -283.019 222.018 -232.633 -206.657 PRESSAVG: 43464500 13.2364 92.0174 11.0858 92.0174 -8.10792 -19.7644 11.0858 -19.7644 -14.7586 GPRESSAVG: 43464500 13.8366 92.8681 8.61484 92.8554 -6.99868 -18.9672 13.1294 -20.2951 -16.5893 TIMING: 43464500 CPU: 46226.4, 0.00959408/step Wall: 46226.4, 0.00959408/step, 17.4172 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43464500 1925.0760 10386.8453 6871.6990 93.6371 -81510.0722 705.5720 0.0000 0.0000 24535.8695 -36991.3733 311.8050 -61527.2428 -36818.1388 309.5035 61.8673 107.6215 349567.0344 -3.2101 -3.2505 LDB: ============= START OF LOAD BALANCING ============== 46232.4 LDB: ============== END OF LOAD BALANCING =============== 46232.4 LDB: =============== DONE WITH MIGRATION ================ 46232.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46232.8 LDB: Largest compute 2515 load 0.042500 is 12.9% of average load 0.329372 LDB: Average compute 0.012476 is 3.8% of average load 0.329372 LDB: TIME 46232.8 LOAD: AVG 0.329372 MAX 0.353592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46232.8 LOAD: AVG 0.329372 MAX 0.353592 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46232.8 LOAD: AVG 0.329372 MAX 0.347807 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46232.8 LDB: =============== DONE WITH MIGRATION ================ 46232.9 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 169.06 251.119 135.441 251.119 386.171 -266.139 135.441 -266.139 232.792 GPRESSURE: 43465000 225.883 329.043 81.8834 122.136 456.1 -183.395 -33.7691 -98.742 193.503 PRESSAVG: 43465000 27.235 -25.0026 1.20699 -25.0026 -58.7835 5.71544 1.20699 5.71544 -14.2586 GPRESSAVG: 43465000 28.5948 -26.3371 2.1261 -25.856 -59.0748 4.99021 0.656556 7.90052 -13.5452 TIMING: 43465000 CPU: 46231.3, 0.00972801/step Wall: 46231.3, 0.00972801/step, 17.659 hours remaining, 3945.199219 MB of memory 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 1870.1757 10472.2895 6887.1813 86.1924 -81515.4350 814.9636 0.0000 0.0000 24455.3534 -36929.2791 310.7818 -61384.6325 -36752.5829 310.7069 262.6741 291.8285 348992.9666 -15.2690 -14.6750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43465000 PRESSURE: 43465500 -134.994 203.318 -52.4347 203.318 364.886 -245.096 -52.4347 -245.096 133.871 GPRESSURE: 43465500 -159.784 94.6674 -14.9991 291.099 345.684 -249.369 0.898838 -63.3996 303.128 PRESSAVG: 43465500 -32.2397 -4.11978 -40.8276 -4.11978 78.8118 -80.588 -40.8276 -80.588 -10.7578 GPRESSAVG: 43465500 -32.2876 -3.84453 -40.3757 -2.87813 79.7319 -79.1675 -42.2711 -82.3599 -11.0368 TIMING: 43465500 CPU: 46236.1, 0.00966005/step Wall: 46236.1, 0.00966005/step, 17.5343 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43465500 1875.1788 10362.0663 6872.8812 79.3971 -81409.6304 622.1299 0.0000 0.0000 24434.4870 -37163.4902 310.5166 -61597.9772 -36988.5877 309.7215 121.2544 163.0094 350717.3635 11.9381 12.1359 PRESSURE: 43466000 -128.857 308.665 94.9327 308.665 168.714 24.3071 94.9327 24.3071 239.755 GPRESSURE: 43466000 -162.833 566.398 -35.7673 308.931 154.839 -79.002 101.346 7.93015 318.514 PRESSAVG: 43466000 -28.2192 10.8467 -11.3007 10.8467 -8.21868 29.5847 -11.3007 29.5847 -18.629 GPRESSAVG: 43466000 -28.8556 10.8004 -12.5745 9.998 -8.13406 28.2384 -11.0378 32.3826 -17.7596 TIMING: 43466000 CPU: 46240.9, 0.0096629/step Wall: 46240.9, 0.0096629/step, 17.5382 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43466000 1908.0964 10466.8590 6924.0291 85.9602 -81760.2875 814.9576 0.0000 0.0000 24284.5855 -37275.7998 308.6117 -61560.3852 -37087.4949 309.5554 93.2037 103.5066 349675.7298 -18.3556 -18.2498 PRESSURE: 43466500 5.5898 -243.268 -33.7153 -243.268 38.3845 9.78023 -33.7153 9.78023 -486.817 GPRESSURE: 43466500 -110.192 -304.215 49.8503 -137.314 42.4466 -11.7221 87.2723 184.692 -308.787 PRESSAVG: 43466500 -45.6911 30.2934 44.1465 30.2934 -34.2926 20.4083 44.1465 20.4083 1.38447 GPRESSAVG: 43466500 -45.538 30.383 44.0693 29.9925 -33.6458 22.1932 44.5146 21.451 -0.283913 TIMING: 43466500 CPU: 46245.8, 0.00967037/step Wall: 46245.8, 0.00967037/step, 17.5504 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43466500 1922.4529 10486.7820 6902.6841 83.4257 -81186.1698 518.7563 0.0000 0.0000 24431.3551 -36840.7137 310.4768 -61272.0688 -36663.3001 310.4560 -147.6142 -125.5110 352185.0078 -26.1997 -26.4892 LDB: ============= START OF LOAD BALANCING ============== 46247.9 LDB: ============== END OF LOAD BALANCING =============== 46247.9 LDB: =============== DONE WITH MIGRATION ================ 46247.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46248.3 LDB: Largest compute 2570 load 0.042326 is 12.9% of average load 0.327971 LDB: Average compute 0.012417 is 3.8% of average load 0.327971 LDB: TIME 46248.3 LOAD: AVG 0.327971 MAX 0.347173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46248.3 LOAD: AVG 0.327971 MAX 0.347173 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46248.3 LOAD: AVG 0.327971 MAX 0.347173 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46248.3 LDB: =============== DONE WITH MIGRATION ================ 46248.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43467000 -528.897 32.581 -28.5838 32.581 327.192 -243.057 -28.5838 -243.057 -109.879 GPRESSURE: 43467000 -384.813 49.1948 37.991 -124.704 147.507 -156.629 -42.2408 -196.848 -92.1666 PRESSAVG: 43467000 -45.8969 34.7385 33.6843 34.7385 85.4234 -5.66566 33.6843 -5.66566 0.727739 GPRESSAVG: 43467000 -45.4803 37.2632 34.8045 35.1196 84.8545 -3.65149 33.7993 -5.63488 -0.666818 TIMING: 43467000 CPU: 46250.6, 0.00964763/step Wall: 46250.6, 0.00964763/step, 17.5078 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43467000 1920.4015 10631.4176 6943.7949 90.9884 -81593.9365 734.5316 0.0000 0.0000 24659.8780 -36612.9246 313.3809 -61272.8026 -36430.2211 312.1396 -103.8616 -109.8243 351939.7167 13.4181 12.9025 PRESSURE: 43467500 -585.007 -372.159 83.5649 -372.159 -216.884 278.326 83.5649 278.326 -236.539 GPRESSURE: 43467500 -492.644 -94.2008 51.4014 -322.471 -207.072 336.775 -2.17103 221.228 -261.002 PRESSAVG: 43467500 -11.7185 92.0011 74.5135 92.0011 -17.7895 43.5275 74.5135 43.5275 13.3768 GPRESSAVG: 43467500 -12.124 90.1557 72.3198 91.6056 -17.4112 43.8641 74.8708 42.9656 12.8715 TIMING: 43467500 CPU: 46255.4, 0.00966415/step Wall: 46255.4, 0.00966415/step, 17.5364 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43467500 1921.6405 10436.1052 6872.0058 79.6689 -81094.8100 411.7183 0.0000 0.0000 24283.1277 -37090.5437 308.5931 -61373.6714 -36919.9422 311.5771 -346.1431 -320.2395 351540.1456 -5.3771 -5.5546 PRESSURE: 43468000 -387.31 5.65475 -213.909 5.65475 -698.804 99.7105 -213.909 99.7105 108.322 GPRESSURE: 43468000 -445.166 76.4699 -200.655 87.3777 -531.943 46.4758 -201.468 116.117 32.6106 PRESSAVG: 43468000 25.7239 63.9302 -44.9016 63.9302 14.8427 46.521 -44.9016 46.521 -15.2197 GPRESSAVG: 43468000 26.2923 63.5943 -44.9279 64.464 15.0491 45.225 -42.8035 47.7761 -14.9567 TIMING: 43468000 CPU: 46260.3, 0.00975743/step Wall: 46260.3, 0.00975743/step, 17.7043 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43468000 1924.1961 10321.5582 6848.1112 99.7405 -81123.7901 482.0130 0.0000 0.0000 24629.4002 -36818.7709 312.9936 -61448.1711 -36640.4473 309.8929 -325.9306 -314.8326 351376.9383 8.4490 8.7949 LDB: ============= START OF LOAD BALANCING ============== 46263.4 LDB: ============== END OF LOAD BALANCING =============== 46263.4 LDB: =============== DONE WITH MIGRATION ================ 46263.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46263.8 LDB: Largest compute 2515 load 0.040053 is 12.1% of average load 0.330450 LDB: Average compute 0.012434 is 3.8% of average load 0.330450 LDB: TIME 46263.8 LOAD: AVG 0.33045 MAX 0.354641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46263.8 LOAD: AVG 0.33045 MAX 0.354641 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46263.8 LOAD: AVG 0.33045 MAX 0.346705 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46263.8 LDB: =============== DONE WITH MIGRATION ================ 46263.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43468500 164.883 86.3366 -91.7205 86.3366 8.50381 297.722 -91.7205 297.722 286.092 GPRESSURE: 43468500 179.671 25.9498 -42.0886 34.1189 -4.53506 225.667 64.3669 76.4443 381.039 PRESSAVG: 43468500 -13.2428 35.2347 -45.7306 35.2347 -16.9919 55.9329 -45.7306 55.9329 -12.5513 GPRESSAVG: 43468500 -14.4216 34.692 -45.3094 35.2522 -16.7687 56.7322 -48.9145 54.2945 -13.0573 TIMING: 43468500 CPU: 46265.2, 0.00973054/step Wall: 46265.2, 0.00973054/step, 17.6542 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43468500 1925.9440 10539.8296 6840.3262 87.9916 -81320.3229 658.6381 0.0000 0.0000 24428.5192 -36839.0742 310.4408 -61267.5934 -36656.7990 310.8233 153.1595 185.3918 350336.7575 -14.2620 -14.7492 PRESSURE: 43469000 -418.431 287.408 -179.967 287.408 -439.226 -184.777 -179.967 -184.777 -253.142 GPRESSURE: 43469000 -436.74 282.22 -208.978 251.768 -315.451 -162.277 -165.639 -127.915 -294.304 PRESSAVG: 43469000 15.8913 37.0379 8.42823 37.0379 -10.7329 -4.34994 8.42823 -4.34994 -10.0528 GPRESSAVG: 43469000 15.6909 36.8077 8.17022 36.2328 -10.556 -5.38677 8.45167 -2.47625 -9.80801 TIMING: 43469000 CPU: 46270, 0.00973697/step Wall: 46270, 0.00973697/step, 17.6645 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43469000 1898.9665 10384.4813 6878.3899 83.3172 -81464.6736 560.5071 0.0000 0.0000 24330.8918 -37328.1198 309.2001 -61659.0116 -37151.7907 309.9643 -370.2661 -348.8317 351366.7636 -1.6315 -1.5577 PRESSURE: 43469500 433.243 -69.9555 -255.523 -69.9555 72.4358 -121.3 -255.523 -121.3 309.459 GPRESSURE: 43469500 442.998 -45.5576 -219.144 -62.9476 189.697 -150.831 -173.84 -163.143 258.123 PRESSAVG: 43469500 19.7455 33.7359 -84.7344 33.7359 8.38499 -5.02987 -84.7344 -5.02987 -6.24619 GPRESSAVG: 43469500 19.7329 32.7804 -83.064 36.0361 10.4312 -2.88878 -85.4451 -7.36714 -5.53007 TIMING: 43469500 CPU: 46274.9, 0.00971881/step Wall: 46274.9, 0.00971881/step, 17.6302 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43469500 1854.3329 10431.4272 6839.1477 91.3850 -81592.3260 794.5534 0.0000 0.0000 24281.2752 -37300.2047 308.5696 -61581.4799 -37128.1998 308.8337 271.7128 296.9395 349613.1709 7.2948 8.2113 LDB: ============= START OF LOAD BALANCING ============== 46279 LDB: ============== END OF LOAD BALANCING =============== 46279 LDB: =============== DONE WITH MIGRATION ================ 46279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46279.4 LDB: Largest compute 2463 load 0.041587 is 12.6% of average load 0.330514 LDB: Average compute 0.012485 is 3.8% of average load 0.330514 LDB: TIME 46279.4 LOAD: AVG 0.330514 MAX 0.353154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46279.4 LOAD: AVG 0.330514 MAX 0.353154 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46279.4 LOAD: AVG 0.330514 MAX 0.349899 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46279.4 LDB: =============== DONE WITH MIGRATION ================ 46279.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43470000 25.587 -49.2691 182.638 -49.2691 145.955 83.1912 182.638 83.1912 251.098 GPRESSURE: 43470000 0.113208 -133.312 292.802 1.04674 236.51 82.0302 276.154 -78.2525 237.661 PRESSAVG: 43470000 63.9843 75.1694 62.0944 75.1694 -43.2621 33.5067 62.0944 33.5067 16.3622 GPRESSAVG: 43470000 65.5397 73.1532 61.5962 75.66 -44.6074 32.6721 64.4672 32.7612 15.8966 TIMING: 43470000 CPU: 46279.7, 0.00972427/step Wall: 46279.7, 0.00972427/step, 17.6387 hours remaining, 3945.199219 MB of memory 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 1877.4607 10378.6734 6810.6417 104.0565 -81725.5674 712.2288 0.0000 0.0000 24243.7722 -37598.7342 308.0930 -61842.5064 -37413.5178 307.6753 140.8800 158.0949 348627.7297 12.3615 12.2763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43470000 WRITING COORDINATES TO DCD FILE AT STEP 43470000 WRITING COORDINATES TO RESTART FILE AT STEP 43470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43470500 59.1467 -8.88097 273.484 -8.88097 36.3657 25.0909 273.484 25.0909 72.9677 GPRESSURE: 43470500 185.591 225.049 299.297 -21.041 -48.533 51.5572 63.5895 46.3005 77.9244 PRESSAVG: 43470500 6.49929 76.2248 -21.3358 76.2248 -16.9275 25.0063 -21.3358 25.0063 4.57106 GPRESSAVG: 43470500 6.51103 77.5034 -21.9757 75.6891 -16.7214 23.7888 -23.1715 23.4437 4.82356 TIMING: 43470500 CPU: 46284.6, 0.00968902/step Wall: 46284.6, 0.00968902/step, 17.5735 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43470500 1876.4935 10397.6237 6855.2675 93.6773 -81394.4183 790.3294 0.0000 0.0000 24337.5744 -37043.4525 309.2851 -61381.0269 -36865.8081 308.1724 56.1600 71.6606 350686.6694 -1.9524 -1.7956 PRESSURE: 43471000 116.224 -199.293 98.7075 -199.293 23.1061 -31.3092 98.7075 -31.3092 -201.829 GPRESSURE: 43471000 -16.8422 -232.88 61.4951 -295.734 133.693 -0.308408 56.1714 49.7922 -54.1639 PRESSAVG: 43471000 71.3238 -6.43947 -60.8169 -6.43947 -50.0512 26.9235 -60.8169 26.9235 21.4881 GPRESSAVG: 43471000 72.1441 -8.63463 -59.7458 -4.70336 -49.1495 28.4117 -60.2953 27.8752 19.9818 TIMING: 43471000 CPU: 46289.4, 0.00967163/step Wall: 46289.4, 0.00967163/step, 17.5406 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43471000 1918.1789 10564.4888 6841.2642 85.0257 -81217.7510 540.6942 0.0000 0.0000 24285.1499 -36982.9493 308.6188 -61268.0993 -36809.5938 310.4241 -20.8330 20.8956 351214.3554 14.2535 14.3255 LDB: ============= START OF LOAD BALANCING ============== 46294.5 LDB: ============== END OF LOAD BALANCING =============== 46294.5 LDB: =============== DONE WITH MIGRATION ================ 46294.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46294.9 LDB: Largest compute 2515 load 0.040544 is 12.3% of average load 0.329832 LDB: Average compute 0.012490 is 3.8% of average load 0.329832 LDB: TIME 46294.9 LOAD: AVG 0.329832 MAX 0.354053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46294.9 LOAD: AVG 0.329832 MAX 0.354053 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46294.9 LOAD: AVG 0.329832 MAX 0.349108 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46294.9 LDB: =============== DONE WITH MIGRATION ================ 46294.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43471500 -284.272 -470.26 -279.792 -470.26 -101.367 171.018 -279.792 171.018 -551.932 GPRESSURE: 43471500 -249.542 -442.057 -350.603 -431.747 -111.025 10.9274 -125.731 153.05 -520.794 PRESSAVG: 43471500 12.7474 -12.9094 1.84798 -12.9094 -54.5794 -12.8287 1.84798 -12.8287 20.93 GPRESSAVG: 43471500 12.7609 -12.176 1.3432 -14.1919 -54.5377 -13.1663 1.23022 -9.96397 21.4739 TIMING: 43471500 CPU: 46294.3, 0.00977175/step Wall: 46294.3, 0.00977175/step, 17.7208 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43471500 1888.2790 10426.1018 6911.3681 97.0518 -81229.5876 469.4032 0.0000 0.0000 24319.8318 -37117.5518 309.0596 -61437.3836 -36943.3973 309.8787 -312.5236 -293.7872 351105.5810 -6.9673 -6.7676 PRESSURE: 43472000 13.6333 -119.625 -161.145 -119.625 702.379 -40.9108 -161.145 -40.9108 353.456 GPRESSURE: 43472000 65.4464 -178.254 -56.5351 -176.664 629.089 17.2632 -340.489 35.5327 365.541 PRESSAVG: 43472000 17.208 17.322 30.1917 17.322 -54.4652 27.9447 30.1917 27.9447 -6.09726 GPRESSAVG: 43472000 15.5897 16.2162 28.8185 17.2004 -54.0376 27.7238 31.0564 26.003 -7.70706 TIMING: 43472000 CPU: 46299.2, 0.00975207/step Wall: 46299.2, 0.00975207/step, 17.6838 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43472000 1875.6409 10534.0493 6870.8872 82.3961 -81535.0041 668.8556 0.0000 0.0000 24301.6843 -37201.4907 308.8290 -61503.1750 -37028.5980 309.3040 356.4895 353.3590 349894.9569 -14.4515 -15.3850 PRESSURE: 43472500 4.65318 -34.5802 -310.539 -34.5802 -171.31 56.4557 -310.539 56.4557 -545.181 GPRESSURE: 43472500 94.1926 -31.9339 -354.095 61.9128 -367.761 77.6931 -163.636 147.639 -375.093 PRESSAVG: 43472500 84.5299 -0.209143 -13.6907 -0.209143 -100.516 9.4564 -13.6907 9.4564 -15.9775 GPRESSAVG: 43472500 84.3049 -0.477307 -13.8342 0.904636 -99.7068 9.38558 -13.9125 10.3442 -14.8184 TIMING: 43472500 CPU: 46304, 0.00966917/step Wall: 46304, 0.00966917/step, 17.5321 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43472500 1886.1358 10382.4817 6876.9269 85.5513 -81394.1748 635.7049 0.0000 0.0000 24228.5980 -37298.7763 307.9002 -61527.3743 -37119.2317 309.0137 -237.2792 -216.2204 351532.0409 -10.6544 -10.0734 LDB: ============= START OF LOAD BALANCING ============== 46310.1 LDB: ============== END OF LOAD BALANCING =============== 46310.1 LDB: =============== DONE WITH MIGRATION ================ 46310.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46310.5 LDB: Largest compute 77 load 0.045394 is 13.8% of average load 0.328958 LDB: Average compute 0.012434 is 3.8% of average load 0.328958 LDB: TIME 46310.5 LOAD: AVG 0.328958 MAX 0.353227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46310.5 LOAD: AVG 0.328958 MAX 0.353227 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46310.5 LOAD: AVG 0.328958 MAX 0.348458 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46310.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46310.5 PRESSURE: 43473000 79.2273 196.016 -67.8664 196.016 -299.064 -502.79 -67.8664 -502.79 19.8939 GPRESSURE: 43473000 134.399 115.358 30.4404 95.5216 -283.986 -535.866 58.4523 -387.541 28.4627 PRESSAVG: 43473000 29.0458 -26.0534 -21.7267 -26.0534 -105.046 -27.893 -21.7267 -27.893 -12.4439 GPRESSAVG: 43473000 30.7017 -25.0745 -21.6376 -27.7852 -106.515 -28.405 -21.5327 -28.2354 -12.1467 TIMING: 43473000 CPU: 46308.9, 0.00975037/step Wall: 46308.9, 0.00975037/step, 17.678 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43473000 1950.1053 10418.4216 6919.6860 88.5379 -81665.9517 792.7711 0.0000 0.0000 24298.2256 -37198.2043 308.7850 -61496.4298 -37032.2407 308.7008 -66.6474 -40.3748 351572.9811 -29.4812 -29.3200 PRESSURE: 43473500 28.969 77.9366 340.569 77.9366 499.861 24.6664 340.569 24.6664 -476.673 GPRESSURE: 43473500 -41.1748 -36.288 309.501 -19.2783 443.646 114.145 212.771 -30.7351 -314.831 PRESSAVG: 43473500 3.69239 46.4004 -59.6274 46.4004 -47.1982 -50.0333 -59.6274 -50.0333 26.5179 GPRESSAVG: 43473500 4.96895 44.6664 -58.5446 46.4587 -45.96 -49.1218 -59.9004 -52.1895 25.9508 TIMING: 43473500 CPU: 46313.7, 0.00957389/step Wall: 46313.7, 0.00957389/step, 17.3567 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43473500 1870.8001 10379.1772 6951.3558 90.7287 -81485.1934 622.6869 0.0000 0.0000 24504.7455 -37065.6993 311.4095 -61570.4447 -36890.8521 309.7299 17.3857 29.2132 350636.1498 -5.6626 -5.0134 PRESSURE: 43474000 -173.126 -207.872 -98.112 -207.872 -262.364 132.826 -98.112 132.826 -58.0684 GPRESSURE: 43474000 -55.1644 -152.987 -79.8348 -269.099 -232.625 131.842 81.0817 102.635 -189.024 PRESSAVG: 43474000 42.7606 22.5674 -63.4987 22.5674 14.9542 -8.3417 -63.4987 -8.3417 45.5044 GPRESSAVG: 43474000 41.9039 23.5096 -63.8681 22.1382 13.5164 -9.30855 -62.6881 -6.95306 43.67 TIMING: 43474000 CPU: 46318.5, 0.00957533/step Wall: 46318.5, 0.00957533/step, 17.358 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43474000 1938.8959 10467.7389 6883.1027 91.5729 -81343.8693 618.3270 0.0000 0.0000 24349.8693 -36994.3625 309.4413 -61344.2319 -36818.1865 309.2887 -164.5193 -158.9378 351982.3053 34.4064 33.0301 PRESSURE: 43474500 -367.325 139.824 -303.402 139.824 -497.179 -316.114 -303.402 -316.114 -690.013 GPRESSURE: 43474500 -476.334 67.4776 -273.637 137.869 -330.597 -275.942 -138.15 -243.264 -705.703 PRESSAVG: 43474500 7.66571 2.30685 -11.3593 2.30685 23.6171 -30.2704 -11.3593 -30.2704 -34.7312 GPRESSAVG: 43474500 7.42901 2.75539 -12.351 0.774267 25.2205 -30.3685 -11.6405 -30.7422 -33.8653 TIMING: 43474500 CPU: 46323.3, 0.00963576/step Wall: 46323.3, 0.00963576/step, 17.4661 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43474500 1979.1290 10449.8314 6872.8922 94.3771 -81066.6806 549.6479 0.0000 0.0000 24329.4297 -36791.3732 309.1816 -61120.8029 -36618.1651 310.5397 -518.1722 -504.2115 351767.0590 -1.1495 -0.4052 LDB: ============= START OF LOAD BALANCING ============== 46325.5 LDB: ============== END OF LOAD BALANCING =============== 46325.5 LDB: =============== DONE WITH MIGRATION ================ 46325.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46325.9 LDB: Largest compute 2463 load 0.044135 is 13.4% of average load 0.328521 LDB: Average compute 0.012413 is 3.8% of average load 0.328521 LDB: TIME 46325.9 LOAD: AVG 0.328521 MAX 0.356684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46325.9 LOAD: AVG 0.328521 MAX 0.356684 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46325.9 LOAD: AVG 0.328521 MAX 0.347057 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46325.9 LDB: =============== DONE WITH MIGRATION ================ 46325.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43475000 -277.681 211.219 -294.835 211.219 -349.564 451.172 -294.835 451.172 423.37 GPRESSURE: 43475000 -304.384 160.699 -360.799 154.095 -148.815 551.396 -52.0798 465.916 347.887 PRESSAVG: 43475000 26.9958 14.1365 25.4982 14.1365 -21.0175 6.8033 25.4982 6.8033 6.06705 GPRESSAVG: 43475000 26.8673 13.6767 22.9925 15.355 -20.5704 7.59828 26.583 3.71745 6.71757 TIMING: 43475000 CPU: 46328.1, 0.0096334/step Wall: 46328.1, 0.00963341/step, 17.4605 hours remaining, 3945.199219 MB of memory 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 1894.2498 10278.4134 6859.1487 98.5483 -81231.7118 628.5274 0.0000 0.0000 24617.6610 -36855.1631 312.8444 -61472.8242 -36672.0903 310.4867 -67.9583 -35.1039 352101.7155 4.0151 4.3382 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 452.998 6.7743 285.177 6.7743 363.575 -173.254 285.177 -173.254 -396.259 GPRESSURE: 43475500 567.805 -132.902 372.094 123.733 302.049 -140.299 49.2907 78.3106 -442.049 PRESSAVG: 43475500 -16.7741 2.0823 1.85411 2.0823 -42.5721 -27.6043 1.85411 -27.6043 13.2163 GPRESSAVG: 43475500 -15.4642 1.08749 3.49691 4.20035 -44.525 -27.9407 2.20977 -25.5027 14.4738 TIMING: 43475500 CPU: 46332.9, 0.0095434/step Wall: 46332.9, 0.0095434/step, 17.2961 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43475500 1883.8455 10414.8221 6883.7776 95.4183 -81560.5402 742.1477 0.0000 0.0000 24364.9861 -37175.5428 309.6334 -61540.5290 -37003.4588 309.2663 140.1046 142.6018 351161.9423 -15.3766 -15.1718 PRESSURE: 43476000 -129.79 -162.946 -45.8625 -162.946 -35.9793 -115.606 -45.8625 -115.606 14.484 GPRESSURE: 43476000 -206.808 27.2415 46.5468 2.7498 30.564 -88.9173 112.112 -112.083 134.147 PRESSAVG: 43476000 16.6165 15.5567 -13.4902 15.5567 0.277568 -6.80005 -13.4902 -6.80005 19.6726 GPRESSAVG: 43476000 16.2466 16.0162 -13.7856 14.0633 -0.316665 -6.22357 -14.9606 -8.02524 20.1141 TIMING: 43476000 CPU: 46337.7, 0.00963661/step Wall: 46337.7, 0.00963661/step, 17.4637 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43476000 1934.4438 10274.5618 6907.7600 93.5525 -81277.0726 567.4970 0.0000 0.0000 24398.4736 -37100.7839 310.0590 -61499.2575 -36919.2158 309.1295 -50.4284 -14.0326 350863.1269 12.1889 12.0147 LDB: ============= START OF LOAD BALANCING ============== 46340.8 LDB: ============== END OF LOAD BALANCING =============== 46340.8 LDB: =============== DONE WITH MIGRATION ================ 46340.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46341.2 LDB: Largest compute 2570 load 0.040371 is 12.3% of average load 0.328694 LDB: Average compute 0.012425 is 3.8% of average load 0.328694 LDB: TIME 46341.2 LOAD: AVG 0.328694 MAX 0.356476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46341.2 LOAD: AVG 0.328694 MAX 0.356476 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46341.2 LOAD: AVG 0.328694 MAX 0.348153 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46341.2 LDB: =============== DONE WITH MIGRATION ================ 46341.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43476500 -61.0394 170.593 176.571 170.593 -477.554 -24.659 176.571 -24.659 407.057 GPRESSURE: 43476500 15.0603 154.167 74.7752 162.706 -418.83 -193.038 87.875 1.63256 387.612 PRESSAVG: 43476500 31.6281 30.4879 4.43628 30.4879 -16.9955 -14.8561 4.43628 -14.8561 -10.2361 GPRESSAVG: 43476500 33.5776 30.0131 3.82639 29.3784 -16.8018 -16.601 2.61451 -14.1146 -10.9706 TIMING: 43476500 CPU: 46342.5, 0.00969/step Wall: 46342.5, 0.00969/step, 17.5591 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43476500 1934.8045 10287.9384 6885.7791 96.5601 -81864.8864 810.6296 0.0000 0.0000 24233.7198 -37615.4549 307.9653 -61849.1748 -37444.9771 309.0110 -43.8453 -5.3858 351278.3403 1.4655 1.9351 PRESSURE: 43477000 -157.123 223.555 48.0134 223.555 -231.826 53.06 48.0134 53.06 -222.628 GPRESSURE: 43477000 -164.976 32.0662 80.9425 153.567 -100.463 -71.7114 0.883028 -16.3122 -207.291 PRESSAVG: 43477000 -32.9212 30.2606 -13.1383 30.2606 -8.38061 49.4159 -13.1383 49.4159 -5.79226 GPRESSAVG: 43477000 -32.8714 29.8962 -12.8892 28.7428 -8.35736 49.4135 -10.4344 48.8344 -5.83896 TIMING: 43477000 CPU: 46347.4, 0.00973101/step Wall: 46347.4, 0.00973101/step, 17.6321 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43477000 1857.0586 10406.7419 6907.4769 93.9546 -81399.2472 631.0114 0.0000 0.0000 24161.4534 -37341.5505 307.0469 -61503.0039 -37168.0630 308.1065 -203.8589 -157.5765 350833.7666 -15.6980 -15.6892 PRESSURE: 43477500 -286.432 -262.945 -315.641 -262.945 326.763 29.3148 -315.641 29.3148 -15.1331 GPRESSURE: 43477500 -291.613 -155.568 -173.751 -331.072 232.963 -129.956 -173.227 -24.0399 99.6423 PRESSAVG: 43477500 -44.8743 -7.92565 -24.7368 -7.92565 50.9305 0.399708 -24.7368 0.399708 -16.0447 GPRESSAVG: 43477500 -44.5832 -6.36758 -24.1123 -5.47728 51.289 2.12877 -26.4154 2.94108 -17.13 TIMING: 43477500 CPU: 46352.2, 0.00968786/step Wall: 46352.2, 0.00968786/step, 17.5525 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43477500 1874.0945 10365.1046 6906.7776 83.1861 -81555.1225 794.4186 0.0000 0.0000 24359.5640 -37171.9771 309.5645 -61531.5411 -36984.3342 309.3701 8.3994 13.6639 351783.6464 -3.3295 -3.4747 LDB: ============= START OF LOAD BALANCING ============== 46356.4 LDB: ============== END OF LOAD BALANCING =============== 46356.4 LDB: =============== DONE WITH MIGRATION ================ 46356.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46356.8 LDB: Largest compute 298 load 0.041149 is 12.5% of average load 0.329211 LDB: Average compute 0.012451 is 3.8% of average load 0.329211 LDB: TIME 46356.8 LOAD: AVG 0.329211 MAX 0.360178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46356.8 LOAD: AVG 0.329211 MAX 0.360178 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46356.8 LOAD: AVG 0.329211 MAX 0.348103 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46356.8 LDB: =============== DONE WITH MIGRATION ================ 46356.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43478000 -285.165 -11.5278 52.0364 -11.5278 242.215 -123.44 52.0364 -123.44 -610.602 GPRESSURE: 43478000 -407.006 22.5842 12.4928 193.805 243.294 -16.0227 97.892 -49.2872 -460.939 PRESSAVG: 43478000 -111.088 -69.3598 -26.2126 -69.3598 37.0383 33.777 -26.2126 33.777 -26.747 GPRESSAVG: 43478000 -111.281 -70.8697 -23.5398 -70.5306 37.4538 34.7527 -25.8571 33.0575 -27.7094 TIMING: 43478000 CPU: 46357.1, 0.00969342/step Wall: 46357.1, 0.00969342/step, 17.5612 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43478000 1923.1943 10585.4647 6900.0017 89.2176 -81322.2200 423.2370 0.0000 0.0000 24183.0770 -37218.0277 307.3217 -61401.1047 -37043.3306 308.8004 -217.8508 -208.2169 350765.3803 -33.5988 -33.8456 PRESSURE: 43478500 -123.306 61.6242 -137.391 61.6242 -181.761 -154.299 -137.391 -154.299 81.7183 GPRESSURE: 43478500 -131.364 -51.6461 -75.9786 60.4408 -119.605 -224.23 -208.653 -30.8357 42.503 PRESSAVG: 43478500 30.616 35.7843 30.8581 35.7843 13.8336 -13.5312 30.8581 -13.5312 -25.2259 GPRESSAVG: 43478500 30.1367 35.2856 31.3072 34.3438 14.2376 -13.1912 33.8035 -12.1633 -22.3757 TIMING: 43478500 CPU: 46361.9, 0.00964726/step Wall: 46361.9, 0.00964726/step, 17.4763 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43478500 1899.2040 10411.9347 6932.2940 92.9389 -81192.9331 529.9212 0.0000 0.0000 24224.5295 -37102.1108 307.8485 -61326.6403 -36928.7556 309.3298 -74.4496 -69.4887 351354.1610 6.4079 7.3329 PRESSURE: 43479000 15.2896 13.3047 223.816 13.3047 93.8509 111.021 223.816 111.021 254.922 GPRESSURE: 43479000 26.2523 47.7076 221.329 -116.748 161.955 132.238 284.684 66.1606 195.21 PRESSAVG: 43479000 9.13324 9.08827 -39.7435 9.08827 -28.9402 32.6836 -39.7435 32.6836 -4.53072 GPRESSAVG: 43479000 7.85216 9.35204 -40.2099 10.7041 -30.7455 31.9043 -41.1195 32.7495 -4.73799 TIMING: 43479000 CPU: 46366.8, 0.00971586/step Wall: 46366.8, 0.00971586/step, 17.5992 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43479000 1923.7038 10499.4560 6966.2882 92.1517 -81311.6565 646.2329 0.0000 0.0000 24400.6791 -36783.1448 310.0870 -61183.8240 -36615.8637 310.5557 121.3543 127.8057 350927.4602 -8.1126 -9.2104 LDB: ============= START OF LOAD BALANCING ============== 46371.8 LDB: ============== END OF LOAD BALANCING =============== 46371.8 LDB: =============== DONE WITH MIGRATION ================ 46371.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46372.2 LDB: Largest compute 2515 load 0.041110 is 12.4% of average load 0.331179 LDB: Average compute 0.012458 is 3.8% of average load 0.331179 LDB: TIME 46372.2 LOAD: AVG 0.331179 MAX 0.35104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46372.2 LOAD: AVG 0.331179 MAX 0.35104 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46372.2 LOAD: AVG 0.331179 MAX 0.350024 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46372.2 LDB: =============== DONE WITH MIGRATION ================ 46372.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43479500 -81.22 -25.0449 -193.451 -25.0449 41.9271 135.48 -193.451 135.48 -253.207 GPRESSURE: 43479500 49.4726 -171.132 -161.376 -51.3499 -2.8352 280.233 -203.233 247.795 -301.252 PRESSAVG: 43479500 10.8669 47.9072 -21.4913 47.9072 25.1048 12.6301 -21.4913 12.6301 2.90714 GPRESSAVG: 43479500 11.1121 44.8292 -23.6726 49.5825 23.666 13.4117 -23.342 13.4961 2.8672 TIMING: 43479500 CPU: 46371.6, 0.0096125/step Wall: 46371.6, 0.0096125/step, 17.4106 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43479500 1931.9351 10351.4271 6959.6165 94.9532 -80948.5059 552.1189 0.0000 0.0000 24415.3496 -36643.1055 310.2734 -61058.4551 -36467.9947 310.8659 -97.4999 -84.8715 352090.6218 12.9596 12.5484 WRITING COORDINATES TO DCD FILE AT STEP 43480000 WRITING COORDINATES TO RESTART FILE AT STEP 43480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43480000 84.7326 159.833 -366.91 159.833 -115.977 18.3181 -366.91 18.3181 310.564 GPRESSURE: 43480000 287.406 7.86556 -410.541 75.1886 -171.596 -54.231 -234.851 -25.4015 246.092 PRESSAVG: 43480000 15.3006 26.0624 15.0494 26.0624 18.3403 16.3126 15.0494 16.3126 -31.797 GPRESSAVG: 43480000 14.8789 25.8822 14.6543 24.398 16.7331 16.4943 14.7082 15.9909 -30.7739 TIMING: 43480000 CPU: 46376.4, 0.00964759/step Wall: 46376.4, 0.00964759/step, 17.4729 hours remaining, 3945.199219 MB of memory 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 1898.7269 10401.4814 6964.7528 87.4991 -81223.5461 681.2023 0.0000 0.0000 24426.6895 -36763.1941 310.4175 -61189.8836 -36583.6688 310.9582 93.1064 120.6339 350232.0083 0.6146 0.2793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43480000 WRITING VELOCITIES TO RESTART FILE AT STEP 43480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43480500 -69.49 200.124 215.028 200.124 116.409 184.424 215.028 184.424 -345.179 GPRESSURE: 43480500 -43.0489 114.782 29.9108 229.717 85.1799 229.72 174.76 325.124 -315.502 PRESSAVG: 43480500 5.46987 -12.9112 -2.80495 -12.9112 8.27733 39.9696 -2.80495 39.9696 -10.2886 GPRESSAVG: 43480500 7.74554 -13.191 -2.23064 -13.3988 8.60527 39.9563 -4.39162 40.6697 -11.831 TIMING: 43480500 CPU: 46381.2, 0.0096114/step Wall: 46381.2, 0.00961139/step, 17.406 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43480500 1992.3309 10541.3197 6956.5747 94.9860 -81548.3078 725.0233 0.0000 0.0000 24507.8549 -36730.2184 311.4490 -61238.0733 -36548.8248 310.7309 -99.4200 -91.1236 351224.1991 1.1529 1.5066 LDB: ============= START OF LOAD BALANCING ============== 46387.3 LDB: ============== END OF LOAD BALANCING =============== 46387.3 LDB: =============== DONE WITH MIGRATION ================ 46387.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46387.6 LDB: Largest compute 78 load 0.046114 is 14.0% of average load 0.329822 LDB: Average compute 0.012434 is 3.8% of average load 0.329822 LDB: TIME 46387.6 LOAD: AVG 0.329822 MAX 0.351409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46387.7 LOAD: AVG 0.329822 MAX 0.351409 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46387.7 LOAD: AVG 0.329822 MAX 0.349124 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46387.7 LDB: =============== DONE WITH MIGRATION ================ 46387.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43481000 260.174 -57.8409 -122.759 -57.8409 182.942 465.509 -122.759 465.509 134.071 GPRESSURE: 43481000 403.022 29.856 -131.154 -65.6979 162.64 444.009 -172.367 461.363 98.1642 PRESSAVG: 43481000 -39.1534 46.7165 24.6188 46.7165 14.8821 10.4604 24.6188 10.4604 -22.3679 GPRESSAVG: 43481000 -39.6338 46.7661 22.4338 46.4479 13.8484 8.55052 25.565 11.4066 -20.5594 TIMING: 43481000 CPU: 46386.1, 0.00968459/step Wall: 46386.1, 0.0096846/step, 17.5372 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43481000 1867.8806 10459.8860 7000.6664 91.6260 -81351.8358 699.6288 0.0000 0.0000 24397.8609 -36834.2872 310.0512 -61232.1480 -36654.0014 311.2455 192.3956 221.2753 351005.2302 -15.5464 -15.4483 PRESSURE: 43481500 824.098 23.8388 -208.837 23.8388 236.511 127.835 -208.837 127.835 56.8742 GPRESSURE: 43481500 764.289 22.9768 -103.523 135.206 229.979 74.8766 -102.975 227.844 181.595 PRESSAVG: 43481500 -15.1296 41.8622 -4.04006 41.8622 27.9574 105.344 -4.04006 105.344 -7.83341 GPRESSAVG: 43481500 -14.3174 42.8883 -1.16564 42.7956 28.528 105.481 -3.87373 105.568 -8.69851 TIMING: 43481500 CPU: 46390.9, 0.0096266/step Wall: 46390.9, 0.0096266/step, 17.4308 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43481500 1856.2195 10441.1224 6929.4394 87.9073 -81646.4904 825.6224 0.0000 0.0000 24540.1559 -36966.0234 311.8595 -61506.1793 -36779.5120 311.0739 372.4945 391.9541 350904.2088 1.6648 1.8374 PRESSURE: 43482000 -362.089 51.0486 -140.066 51.0486 -645.659 93.2372 -140.066 93.2372 53.5297 GPRESSURE: 43482000 -162.382 -90.6373 -173.502 238.75 -592.873 175.252 -119.44 182.821 -86.9401 PRESSAVG: 43482000 -27.9416 52.4395 2.79781 52.4395 -0.336345 91.3161 2.79781 91.3161 2.3521 GPRESSAVG: 43482000 -26.7717 51.2574 1.04098 52.7828 0.04372 91.4125 3.67796 90.2807 1.85957 TIMING: 43482000 CPU: 46395.7, 0.0095947/step Wall: 46395.7, 0.0095947/step, 17.3717 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43482000 1893.3604 10442.5597 6898.9411 91.4547 -81538.9347 743.9159 0.0000 0.0000 24402.5007 -37066.2023 310.1102 -61468.7030 -36884.2665 309.9329 -318.0728 -280.7317 350201.6515 -8.6419 -8.2895 PRESSURE: 43482500 39.9668 -20.3553 -158.248 -20.3553 34.9442 330.882 -158.248 330.882 -196.379 GPRESSURE: 43482500 170.003 -13.958 -322.091 -77.0292 11.4803 310.512 -72.7441 198.631 -166.3 PRESSAVG: 43482500 4.94764 64.2008 39.4334 64.2008 -18.5133 17.9698 39.4334 17.9698 8.54192 GPRESSAVG: 43482500 4.42849 64.1875 40.2596 63.6085 -18.1912 20.3717 41.3378 17.5323 9.84938 TIMING: 43482500 CPU: 46400.5, 0.00960295/step Wall: 46400.5, 0.00960295/step, 17.3853 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43482500 1946.8623 10384.1099 6857.4061 86.8860 -81335.2336 656.8278 0.0000 0.0000 24430.5060 -36972.6355 310.4660 -61403.1415 -36788.0140 308.8763 -40.4894 5.0613 349627.2859 -1.6746 -1.3044 LDB: ============= START OF LOAD BALANCING ============== 46402.7 LDB: ============== END OF LOAD BALANCING =============== 46402.7 LDB: =============== DONE WITH MIGRATION ================ 46402.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46403 LDB: Largest compute 78 load 0.041084 is 12.5% of average load 0.329867 LDB: Average compute 0.012443 is 3.8% of average load 0.329867 LDB: TIME 46403 LOAD: AVG 0.329867 MAX 0.35289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46403 LOAD: AVG 0.329867 MAX 0.35289 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46403 LOAD: AVG 0.329867 MAX 0.349195 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46403.1 LDB: =============== DONE WITH MIGRATION ================ 46403.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43483000 -532.987 492.157 3.36184 492.157 -75.7157 -82.4935 3.36184 -82.4935 -233.094 GPRESSURE: 43483000 -481.347 281.558 92.3477 260.126 12.4252 -13.1769 69.5862 -30.3818 -303.227 PRESSAVG: 43483000 38.6389 65.6441 65.7808 65.6441 -67.5068 66.8725 65.7808 66.8725 21.5367 GPRESSAVG: 43483000 38.3595 67.1472 63.7229 65.3884 -68.5347 67.4195 66.0156 66.2065 20.4288 TIMING: 43483000 CPU: 46405.3, 0.00960302/step Wall: 46405.3, 0.00960302/step, 17.3841 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43483000 1866.3657 10417.3557 6908.1879 92.8303 -81711.4198 689.9426 0.0000 0.0000 24651.2802 -37085.4574 313.2717 -61736.7376 -36910.2952 310.0850 -280.5989 -257.3831 350572.6494 -2.4437 -3.2488 PRESSURE: 43483500 387.39 -80.4464 252.326 -80.4464 -2.0862 -265.576 252.326 -265.576 819.108 GPRESSURE: 43483500 588.42 -128.675 195.244 30.9175 -62.1784 -271.34 118.427 -303.608 763.896 PRESSAVG: 43483500 40.2484 66.9029 37.5601 66.9029 -12.1809 -36.4209 37.5601 -36.4209 -17.5101 GPRESSAVG: 43483500 40.4471 65.7233 37.6496 67.8526 -13.5196 -37.0924 34.5435 -35.6304 -18.1138 TIMING: 43483500 CPU: 46410.1, 0.0096306/step Wall: 46410.1, 0.0096306/step, 17.4327 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43483500 1905.8057 10341.8945 6906.0910 85.9676 -81826.1431 1002.4550 0.0000 0.0000 24315.2902 -37268.6390 309.0019 -61583.9292 -37097.8445 309.5962 401.4705 430.0460 350424.8701 3.5191 2.9379 PRESSURE: 43484000 -557.195 411.595 -662.729 411.595 -42.3432 129.158 -662.729 129.158 -115.147 GPRESSURE: 43484000 -440.458 383.703 -710.007 438.352 -113.373 96.3322 -507.461 71.6478 -90.6889 PRESSAVG: 43484000 -55.317 -11.3796 35.872 -11.3796 35.4306 -5.04878 35.872 -5.04878 16.1022 GPRESSAVG: 43484000 -55.4261 -11.0694 36.6214 -10.2571 37.5568 -4.34781 35.0185 -6.53883 16.3071 TIMING: 43484000 CPU: 46414.9, 0.00960722/step Wall: 46414.9, 0.00960722/step, 17.3891 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43484000 1886.9895 10465.2646 6888.1625 99.7024 -81487.5412 560.6497 0.0000 0.0000 24445.2887 -37141.4837 310.6539 -61586.7724 -36958.3832 309.7177 -238.2283 -214.8400 351607.1151 -1.2614 -0.5207 LDB: ============= START OF LOAD BALANCING ============== 46418 LDB: ============== END OF LOAD BALANCING =============== 46418 LDB: =============== DONE WITH MIGRATION ================ 46418 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46418.4 LDB: Largest compute 78 load 0.045127 is 13.7% of average load 0.328206 LDB: Average compute 0.012423 is 3.8% of average load 0.328206 LDB: TIME 46418.4 LOAD: AVG 0.328206 MAX 0.35659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46418.4 LOAD: AVG 0.328206 MAX 0.35659 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46418.4 LOAD: AVG 0.328206 MAX 0.347612 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46418.4 LDB: =============== DONE WITH MIGRATION ================ 46418.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43484500 628.088 569.609 -174.837 569.609 106.484 -448.54 -174.837 -448.54 223.994 GPRESSURE: 43484500 439.436 434.486 -240.92 498.098 308.565 -501.506 -182.872 -402.123 258.217 PRESSAVG: 43484500 1.32611 -43.5205 -28.114 -43.5205 -52.5772 -18.4954 -28.114 -18.4954 1.09322 GPRESSAVG: 43484500 1.64406 -44.6828 -28.8218 -42.9802 -52.316 -19.5645 -29.5485 -18.4634 2.36759 TIMING: 43484500 CPU: 46419.7, 0.00953124/step Wall: 46419.7, 0.00953124/step, 17.2502 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43484500 1954.2092 10378.7908 6851.0366 80.8976 -81173.0974 516.6255 0.0000 0.0000 24339.0959 -37052.4418 309.3044 -61391.5377 -36861.6661 309.0859 319.5220 335.4060 350802.7689 -16.7193 -16.1014 PRESSURE: 43485000 301.02 7.00355 -351.582 7.00355 209.957 155.373 -351.582 155.373 343.543 GPRESSURE: 43485000 197.906 -98.9648 -179.366 -50.4873 295.156 251.336 -307.52 -10.512 325.625 PRESSAVG: 43485000 -20.2456 -53.2845 32.1546 -53.2845 -31.6302 -33.3445 32.1546 -33.3445 -38.4761 GPRESSAVG: 43485000 -21.5084 -53.0962 33.2047 -53.8101 -31.6668 -32.5963 31.3267 -32.4831 -39.4182 TIMING: 43485000 CPU: 46424.4, 0.00952537/step Wall: 46424.4, 0.00952537/step, 17.2383 hours remaining, 3945.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43485000 1946.5027 10506.4962 6928.7750 100.6462 -81504.8351 724.8278 0.0000 0.0000 24457.8002 -36839.7867 310.8129 -61297.5870 -36671.6244 310.0372 284.8402 272.8956 349123.3980 -30.1173 -30.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43485000 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: 43485500 132.215 -381.705 -300.089 -381.705 248.509 269.888 -300.089 269.888 -469 GPRESSURE: 43485500 155.241 -319.813 -207.343 -212.997 119.183 306.463 -169.77 95.9578 -300.873 PRESSAVG: 43485500 58.3758 -21.9156 10.3102 -21.9156 -8.19146 -38.9518 10.3102 -38.9518 -5.93822 GPRESSAVG: 43485500 58.1647 -20.554 8.41214 -21.555 -9.0368 -41.5862 11.7003 -37.1667 -6.32207 TIMING: 43485500 CPU: 46429.2, 0.00955909/step Wall: 46429.2, 0.00955909/step, 17.298 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43485500 1940.6678 10442.2561 6915.9469 85.8180 -81479.0341 499.3515 0.0000 0.0000 24395.0673 -37199.9265 310.0157 -61594.9938 -37020.3979 310.2597 -29.4252 -8.8161 349550.0581 14.7487 14.2686 LDB: ============= START OF LOAD BALANCING ============== 46433.3 LDB: ============== END OF LOAD BALANCING =============== 46433.3 LDB: =============== DONE WITH MIGRATION ================ 46433.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46433.7 LDB: Largest compute 95 load 0.041360 is 12.5% of average load 0.329594 LDB: Average compute 0.012447 is 3.8% of average load 0.329594 LDB: TIME 46433.7 LOAD: AVG 0.329594 MAX 0.352396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46433.7 LOAD: AVG 0.329594 MAX 0.352396 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46433.7 LOAD: AVG 0.329594 MAX 0.348608 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46433.7 LDB: =============== DONE WITH MIGRATION ================ 46433.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43486000 -459.405 31.3519 -293.953 31.3519 -152.613 -181.391 -293.953 -181.391 883.007 GPRESSURE: 43486000 -343.589 76.2424 -221.824 107.448 -190.982 -231.751 -243.511 -220.196 800.96 PRESSAVG: 43486000 -8.36214 13.3404 -3.76831 13.3404 -32.6116 19.6173 -3.76831 19.6173 13.6655 GPRESSAVG: 43486000 -8.11819 10.702 -2.31765 15.1205 -31.6746 18.3595 -5.50799 18.6963 12.4568 TIMING: 43486000 CPU: 46434, 0.00964635/step Wall: 46434, 0.00964635/step, 17.4545 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43486000 1914.3908 10615.9865 6873.0353 80.2684 -81221.2268 604.8494 0.0000 0.0000 24366.3650 -36766.3314 309.6509 -61132.6964 -36590.5564 310.7261 90.3296 88.7962 351308.3293 -9.1027 -9.1120 PRESSURE: 43486500 364.667 322.921 35.9179 322.921 -42.778 128.278 35.9179 128.278 656.868 GPRESSURE: 43486500 252.738 245.827 -177.457 358.686 37.88 53.7702 112.62 103.89 697.748 PRESSAVG: 43486500 -4.74895 26.8092 -5.60316 26.8092 33.3031 7.2125 -5.60316 7.2125 4.04938 GPRESSAVG: 43486500 -4.67906 27.5751 -5.57126 25.6238 35.927 8.67462 -3.93468 8.1909 4.83856 TIMING: 43486500 CPU: 46438.8, 0.00955069/step Wall: 46438.8, 0.00955069/step, 17.2801 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43486500 1867.7209 10420.8106 6946.1172 96.5700 -81493.4275 696.6255 0.0000 0.0000 24531.5682 -36934.0151 311.7504 -61465.5834 -36755.8839 309.2782 326.2522 329.4552 349686.8189 10.8679 12.0288 PRESSURE: 43487000 -370.132 -144.278 7.96008 -144.278 -27.7655 -61.0281 7.96008 -61.0281 242.542 GPRESSURE: 43487000 -283.215 -162.5 36.931 -281.08 -7.52661 -32.5826 268.88 53.2854 160.083 PRESSAVG: 43487000 -74.1893 -8.12246 -24.8563 -8.12246 79.4552 -23.9501 -24.8563 -23.9501 16.6061 GPRESSAVG: 43487000 -73.8594 -7.25689 -23.1764 -7.6718 77.9349 -23.8924 -25.7446 -23.6361 15.9895 TIMING: 43487000 CPU: 46443.6, 0.00955122/step Wall: 46443.6, 0.00955122/step, 17.2797 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43487000 1856.9898 10480.5998 6897.3759 83.4810 -81158.9024 523.8073 0.0000 0.0000 24239.3981 -37077.2505 308.0374 -61316.6486 -36906.4553 309.7621 -51.7852 -43.5530 351273.4669 7.2907 6.6883 LDB: ============= START OF LOAD BALANCING ============== 46448.6 LDB: ============== END OF LOAD BALANCING =============== 46448.6 LDB: =============== DONE WITH MIGRATION ================ 46448.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46449 LDB: Largest compute 2570 load 0.041754 is 12.6% of average load 0.331412 LDB: Average compute 0.012459 is 3.8% of average load 0.331412 LDB: TIME 46449 LOAD: AVG 0.331412 MAX 0.368609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46449 LOAD: AVG 0.331412 MAX 0.368609 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46449 LOAD: AVG 0.331412 MAX 0.35086 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46449 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46449 PRESSURE: 43487500 -532.084 26.0984 -412.696 26.0984 -19.3573 150.995 -412.696 150.995 -500.247 GPRESSURE: 43487500 -388.122 52.9602 -251.123 60.4502 -45.2913 106.228 -370.2 12.8169 -534.825 PRESSAVG: 43487500 -29.5936 -43.2108 -17.4883 -43.2108 40.2756 -34.5705 -17.4883 -34.5705 -18.779 GPRESSAVG: 43487500 -29.4652 -41.9079 -17.3692 -44.0037 39.6889 -33.3477 -16.407 -34.4966 -18.9164 TIMING: 43487500 CPU: 46448.4, 0.0095893/step Wall: 46448.4, 0.0095893/step, 17.3473 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43487500 1883.3201 10311.4608 6890.4143 85.2288 -81272.4205 419.6650 0.0000 0.0000 24424.5070 -37257.8245 310.3898 -61682.3314 -37081.3195 309.3635 -350.5628 -322.7459 350374.2642 -2.6990 -2.8976 PRESSURE: 43488000 -407.306 -112.135 379.446 -112.135 109.98 202.601 379.446 202.601 -221.033 GPRESSURE: 43488000 -382.13 -89.0762 341.505 -179.001 106.951 216.321 230.335 319.285 -213.878 PRESSAVG: 43488000 -51.749 -33.5205 -31.3517 -33.5205 37.9819 -8.69608 -31.3517 -8.69608 22.8475 GPRESSAVG: 43488000 -52.1941 -36.0986 -32.0381 -32.9061 38.4717 -10.339 -30.2231 -7.88393 22.358 TIMING: 43488000 CPU: 46453.2, 0.00958421/step Wall: 46453.2, 0.00958421/step, 17.3368 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43488000 1942.3514 10526.5923 6819.7404 88.8923 -81216.2069 430.2398 0.0000 0.0000 24449.0387 -36959.3520 310.7016 -61408.3906 -36781.0361 308.5547 -172.7863 -163.0190 350161.7890 3.0268 2.8785 PRESSURE: 43488500 -197.541 163.709 488.76 163.709 -221.525 346.906 488.76 346.906 258.689 GPRESSURE: 43488500 -75.3376 152.589 461.051 272.663 -366.942 209.836 300.89 228.001 252.948 PRESSAVG: 43488500 -50.537 -33.2529 -16.7234 -33.2529 40.9131 -60.6157 -16.7234 -60.6157 -18.4536 GPRESSAVG: 43488500 -50.065 -32.9919 -15.3732 -30.7671 41.3906 -58.9537 -18.2363 -60.4479 -20.4328 TIMING: 43488500 CPU: 46458, 0.00962564/step Wall: 46458, 0.00962564/step, 17.4104 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43488500 1954.5864 10531.0258 6907.5381 81.3104 -81567.2789 675.2312 0.0000 0.0000 24567.0505 -36850.5365 312.2013 -61417.5871 -36681.0721 310.0113 -53.4587 -63.1106 351091.2964 -9.3592 -9.7024 LDB: ============= START OF LOAD BALANCING ============== 46464 LDB: ============== END OF LOAD BALANCING =============== 46464 LDB: =============== DONE WITH MIGRATION ================ 46464 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46464.4 LDB: Largest compute 2463 load 0.045090 is 13.7% of average load 0.329958 LDB: Average compute 0.012473 is 3.8% of average load 0.329958 LDB: TIME 46464.4 LOAD: AVG 0.329958 MAX 0.355661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46464.4 LOAD: AVG 0.329958 MAX 0.355661 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46464.4 LOAD: AVG 0.329958 MAX 0.349026 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46464.4 LDB: =============== DONE WITH MIGRATION ================ 46464.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43489000 30.7691 -47.5421 -205.945 -47.5421 139.818 -171.811 -205.945 -171.811 -230.237 GPRESSURE: 43489000 -28.756 10.7521 -143.19 -27.4404 124.154 -267.027 -258.455 80.9296 -130.867 PRESSAVG: 43489000 -33.3222 -12.8812 -1.82076 -12.8812 71.0617 -27.5983 -1.82076 -27.5983 4.67403 GPRESSAVG: 43489000 -33.4797 -14.4643 -1.77051 -15.0175 70.4885 -27.2272 -3.5789 -27.9589 3.99701 TIMING: 43489000 CPU: 46462.8, 0.00968358/step Wall: 46462.8, 0.00968358/step, 17.5138 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43489000 1852.4763 10510.1525 6886.3007 98.4939 -81341.7241 560.9035 0.0000 0.0000 24380.9497 -37052.4474 309.8363 -61433.3971 -36878.8397 310.4712 -19.8834 -11.8230 349591.0357 14.1379 13.6686 PRESSURE: 43489500 73.327 -165.622 -559.534 -165.622 35.3939 127.463 -559.534 127.463 140.132 GPRESSURE: 43489500 189.534 -267.848 -391.411 67.3811 -92.2802 -36.5825 -356.118 74.7668 228.696 PRESSAVG: 43489500 60.6022 -43.7591 -38.1433 -43.7591 -27.0683 53.2665 -38.1433 53.2665 -29.1195 GPRESSAVG: 43489500 60.7325 -42.577 -37.629 -43.7226 -27.6825 55.1818 -36.2967 51.8061 -28.4162 TIMING: 43489500 CPU: 46467.6, 0.00963777/step Wall: 46467.6, 0.00963777/step, 17.4296 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43489500 1909.9903 10413.5104 6897.5828 84.2389 -81583.2217 591.1170 0.0000 0.0000 24743.6393 -36943.1429 314.4454 -61686.7822 -36767.8833 310.7539 82.9510 108.6499 350903.1545 1.4715 1.5446 PRESSURE: 43490000 451.016 98.2175 67.2945 98.2175 91.972 -1.91512 67.2945 -1.91512 -593.202 GPRESSURE: 43490000 432.748 21.7152 86.4025 -8.44252 187.074 -64.8849 212.398 -55.5427 -670.223 PRESSAVG: 43490000 -32.1331 -22.2432 7.3791 -22.2432 23.1907 15.7528 7.3791 15.7528 -2.41185 GPRESSAVG: 43490000 -31.6942 -23.419 4.64249 -20.1123 23.0067 14.5281 5.51797 17.9247 -3.1697 TIMING: 43490000 CPU: 46472.4, 0.00952204/step Wall: 46472.4, 0.00952204/step, 17.219 hours remaining, 3945.199219 MB of memory 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 1869.1918 10381.1000 6898.2930 97.4850 -81346.7874 524.6305 0.0000 0.0000 24377.5104 -37198.5767 309.7926 -61576.0871 -37016.8998 310.4923 -16.7379 -16.8004 350126.0368 -3.7848 -3.9524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43490000 WRITING COORDINATES TO DCD FILE AT STEP 43490000 WRITING COORDINATES TO RESTART FILE AT STEP 43490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43490500 101.778 200.662 -77.2442 200.662 388.338 398.31 -77.2442 398.31 -385.26 GPRESSURE: 43490500 52.1867 100.745 -111.554 121.573 406.947 334.416 108.459 404.219 -255.764 PRESSAVG: 43490500 66.1337 -11.9265 50.498 -11.9265 -92.8247 76.2375 50.498 76.2375 -3.49271 GPRESSAVG: 43490500 66.3299 -10.5496 49.7215 -12.1631 -90.9231 75.4757 48.9086 74.0586 -4.57308 TIMING: 43490500 CPU: 46477.2, 0.0095661/step Wall: 46477.2, 0.0095661/step, 17.2974 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43490500 1880.3555 10443.4020 6886.4004 87.0131 -81371.4879 768.6251 0.0000 0.0000 24143.7493 -37161.9425 306.8219 -61305.6917 -36986.0869 309.4094 34.9517 67.7899 350770.0762 -10.0612 -9.7221 LDB: ============= START OF LOAD BALANCING ============== 46479.4 LDB: ============== END OF LOAD BALANCING =============== 46479.4 LDB: =============== DONE WITH MIGRATION ================ 46479.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46479.7 LDB: Largest compute 91 load 0.043594 is 13.2% of average load 0.330316 LDB: Average compute 0.012462 is 3.8% of average load 0.330316 LDB: TIME 46479.8 LOAD: AVG 0.330316 MAX 0.354889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46479.8 LOAD: AVG 0.330316 MAX 0.354889 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46479.8 LOAD: AVG 0.330316 MAX 0.349704 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46479.8 LDB: =============== DONE WITH MIGRATION ================ 46479.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43491000 566.86 -69.3784 -378.811 -69.3784 281.333 156.2 -378.811 156.2 259.724 GPRESSURE: 43491000 534.574 -141.397 -165.785 -53.2796 304.982 113.86 -265.722 65.2677 362.189 PRESSAVG: 43491000 -5.68324 -36.1887 -18.8901 -36.1887 62.6275 36.5175 -18.8901 36.5175 20.142 GPRESSAVG: 43491000 -6.51297 -37.0236 -18.0033 -34.8277 63.5704 37.6192 -17.4422 35.774 20.4005 TIMING: 43491000 CPU: 46482, 0.00960096/step Wall: 46482, 0.00960096/step, 17.3591 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43491000 1880.8808 10250.4199 6882.7215 91.2342 -81924.5514 946.4098 0.0000 0.0000 24379.9161 -37492.9692 309.8231 -61872.8853 -37318.9320 308.3146 369.3056 400.5819 348890.5817 25.6954 25.8193 PRESSURE: 43491500 261.903 -125.069 -135.442 -125.069 -404.988 151.724 -135.442 151.724 239.69 GPRESSURE: 43491500 399.597 -39.7289 -62.931 -85.8352 -338.536 38.0112 -96.0536 165.918 123.528 PRESSAVG: 43491500 -55.4159 2.98933 -13.9336 2.98933 27.8865 40.9739 -13.9336 40.9739 5.97163 GPRESSAVG: 43491500 -53.5606 3.50611 -13.3715 1.23862 30.7793 43.1527 -14.0295 42.8946 6.51448 TIMING: 43491500 CPU: 46486.7, 0.00955145/step Wall: 46486.7, 0.00955145/step, 17.2682 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43491500 1914.5499 10420.8207 6926.2912 91.0093 -81733.9143 787.1978 0.0000 0.0000 24182.1872 -37411.8582 307.3104 -61594.0454 -37239.8452 307.9225 32.2016 61.5296 350865.5553 -7.1859 -5.4223 PRESSURE: 43492000 561.511 -104.035 -228.705 -104.035 222.81 83.6817 -228.705 83.6817 -349.972 GPRESSURE: 43492000 555.834 -12.1714 -201.6 -118.876 159.725 29.1946 -88.8403 180.237 -161.776 PRESSAVG: 43492000 -37.7889 -6.21246 39.6751 -6.21246 71.8246 14.4724 39.6751 14.4724 -16.4939 GPRESSAVG: 43492000 -37.2563 -5.60682 39.6773 -6.27994 71.4756 15.0575 40.5403 14.9095 -15.0974 TIMING: 43492000 CPU: 46491.5, 0.00959351/step Wall: 46491.5, 0.00959351/step, 17.3429 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43492000 1888.3000 10523.7168 6909.4846 96.0352 -81592.5255 592.1108 0.0000 0.0000 24455.7679 -37127.1102 310.7871 -61582.8780 -36960.9418 309.1561 144.7829 184.5941 348807.2090 5.8473 6.3740 LDB: ============= START OF LOAD BALANCING ============== 46494.7 LDB: ============== END OF LOAD BALANCING =============== 46494.7 LDB: =============== DONE WITH MIGRATION ================ 46494.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46495.1 LDB: Largest compute 2666 load 0.042358 is 12.8% of average load 0.331126 LDB: Average compute 0.012494 is 3.8% of average load 0.331126 LDB: TIME 46495.1 LOAD: AVG 0.331126 MAX 0.357646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46495.1 LOAD: AVG 0.331126 MAX 0.357646 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46495.1 LOAD: AVG 0.331126 MAX 0.34904 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46495.1 LDB: =============== DONE WITH MIGRATION ================ 46495.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43492500 801.723 -12.9302 -48.0816 -12.9302 90.8156 42.1834 -48.0816 42.1834 515.972 GPRESSURE: 43492500 885.404 49.3973 16.7222 63.0133 178.184 95.9998 -163.32 172.718 443.463 PRESSAVG: 43492500 19.2285 -53.5388 21.8231 -53.5388 -49.044 49.3287 21.8231 49.3287 -18.2451 GPRESSAVG: 43492500 17.596 -55.4227 23.3177 -53.1636 -48.7638 49.5249 22.2524 49.8556 -18.6655 TIMING: 43492500 CPU: 46496.4, 0.0096149/step Wall: 46496.4, 0.0096149/step, 17.3803 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43492500 1892.8068 10365.6010 6935.0085 94.3439 -81893.7477 889.0730 0.0000 0.0000 24281.6141 -37435.3005 308.5739 -61716.9147 -37248.9276 308.4948 469.5035 502.3501 350557.3667 -16.0202 -16.6111 PRESSURE: 43493000 280.669 157.945 90.3312 157.945 -123.563 -36.4081 90.3312 -36.4081 -413.197 GPRESSURE: 43493000 153.849 165.379 204.72 325.309 -81.7349 0.366718 -49.4275 3.43056 -272.77 PRESSAVG: 43493000 26.8933 36.6738 21.7321 36.6738 13.7115 26.7937 21.7321 26.7937 17.214 GPRESSAVG: 43493000 26.7004 36.9666 21.218 37.4132 12.4938 27.5026 21.063 26.5635 17.6514 TIMING: 43493000 CPU: 46501.1, 0.00955805/step Wall: 46501.1, 0.00955805/step, 17.2762 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43493000 1827.3277 10427.3296 6910.8902 100.8820 -81414.7650 619.1401 0.0000 0.0000 24431.0058 -37098.1897 310.4724 -61529.1955 -36920.8774 308.6697 -85.3640 -66.8852 351161.8789 19.2730 18.9485 PRESSURE: 43493500 -404.761 -147.887 311.112 -147.887 -168.909 149.27 311.112 149.27 -474.874 GPRESSURE: 43493500 -290.459 7.61684 151.684 -98.9142 -258.075 117.602 16.9301 77.1185 -476.161 PRESSAVG: 43493500 46.6144 -21.7736 -2.11254 -21.7736 -14.5861 -10.7378 -2.11254 -10.7378 4.77288 GPRESSAVG: 43493500 47.1975 -20.8786 -0.145033 -20.9419 -14.9675 -12.1308 -5.02823 -8.7967 4.12615 TIMING: 43493500 CPU: 46505.9, 0.00955071/step Wall: 46505.9, 0.00955071/step, 17.2616 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43493500 1961.6427 10514.6426 6880.0248 96.5968 -81223.0564 506.2372 0.0000 0.0000 24341.5260 -36922.3862 309.3353 -61263.9122 -36743.1309 309.7380 -349.5148 -341.5647 351010.5033 12.2671 12.1187 LDB: ============= START OF LOAD BALANCING ============== 46510 LDB: ============== END OF LOAD BALANCING =============== 46510 LDB: =============== DONE WITH MIGRATION ================ 46510 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46510.4 LDB: Largest compute 2648 load 0.040355 is 12.3% of average load 0.327748 LDB: Average compute 0.012393 is 3.8% of average load 0.327748 LDB: TIME 46510.4 LOAD: AVG 0.327748 MAX 0.349115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46510.4 LOAD: AVG 0.327748 MAX 0.349115 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46510.4 LOAD: AVG 0.327748 MAX 0.346775 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46510.4 LDB: =============== DONE WITH MIGRATION ================ 46510.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43494000 204.215 -159.925 -64.1186 -159.925 -38.5498 -59.4355 -64.1186 -59.4355 135.834 GPRESSURE: 43494000 262.521 149.327 46.0657 -64.2627 -66.3337 -34.0076 -64.5591 -120.862 257.804 PRESSAVG: 43494000 8.86527 -22.5218 9.04595 -22.5218 -44.991 59.4648 9.04595 59.4648 -15.5906 GPRESSAVG: 43494000 9.78167 -21.8488 8.80504 -22.2345 -45.5885 60.3632 9.8884 59.6029 -15.2473 TIMING: 43494000 CPU: 46510.7, 0.00952323/step Wall: 46510.7, 0.00952323/step, 17.2106 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43494000 1846.4031 10389.5657 6858.6788 83.4171 -81503.0683 891.9481 0.0000 0.0000 24495.5921 -36937.4634 311.2932 -61433.0555 -36747.4785 310.4529 100.4996 151.3307 351320.5381 -17.2388 -17.0181 PRESSURE: 43494500 -482.336 243.172 -314.989 243.172 -154.876 -22.4243 -314.989 -22.4243 351.89 GPRESSURE: 43494500 -397.324 377.977 -233.636 61.1207 -180.643 -205.542 -254.639 30.5355 375.032 PRESSAVG: 43494500 9.50755 52.2581 16.0176 52.2581 26.8021 21.305 16.0176 21.305 -15.2138 GPRESSAVG: 43494500 9.25594 50.3008 14.5949 52.1485 26.9796 20.8301 15.6358 22.4365 -15.9387 TIMING: 43494500 CPU: 46515.4, 0.00952768/step Wall: 46515.4, 0.00952768/step, 17.2173 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43494500 1975.3920 10383.1989 6853.3648 79.2937 -81777.0166 908.8434 0.0000 0.0000 24426.9217 -37150.0021 310.4205 -61576.9237 -36979.0583 309.7309 -95.1074 -67.6449 350627.7020 7.0320 6.7656 PRESSURE: 43495000 -118.932 -321.812 -43.589 -321.812 62.9076 -15.8128 -43.589 -15.8128 10.566 GPRESSURE: 43495000 -193.432 -377.819 -82.4331 -252.512 71.7079 -142.452 -33.1351 -2.6213 94.673 PRESSAVG: 43495000 -2.65493 36.0086 -8.38272 36.0086 37.4326 19.772 -8.38272 19.772 17.4178 GPRESSAVG: 43495000 -0.680137 35.957 -8.4856 35.9217 36.6236 19.0915 -7.92192 18.8787 18.3082 TIMING: 43495000 CPU: 46520.2, 0.00954445/step Wall: 46520.2, 0.00954445/step, 17.2463 hours remaining, 3945.199219 MB of memory 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 1891.4538 10425.4511 6882.3943 93.6442 -81320.0247 705.1337 0.0000 0.0000 24538.3244 -36783.6231 311.8362 -61321.9475 -36601.1567 310.4052 -15.1528 -9.0170 350784.2673 17.3985 18.0839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43495000 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 LDB: ============= START OF LOAD BALANCING ============== 46525.3 LDB: ============== END OF LOAD BALANCING =============== 46525.3 LDB: =============== DONE WITH MIGRATION ================ 46525.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46525.7 LDB: Largest compute 254 load 0.044247 is 13.5% of average load 0.328346 LDB: Average compute 0.012443 is 3.8% of average load 0.328346 LDB: TIME 46525.7 LOAD: AVG 0.328346 MAX 0.355413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46525.7 LOAD: AVG 0.328346 MAX 0.355413 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46525.7 LOAD: AVG 0.328346 MAX 0.347144 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46525.7 LDB: =============== DONE WITH MIGRATION ================ 46525.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43495500 -128.297 -54.7248 -120.72 -54.7248 198.014 415.297 -120.72 415.297 -331.958 GPRESSURE: 43495500 -84.9397 -63.2711 36.4095 -141.526 203.04 382.624 -32.4253 345.562 -295.022 PRESSAVG: 43495500 70.0096 4.74941 17.434 4.74941 -11.2309 -31.1084 17.434 -31.1084 19.1799 GPRESSAVG: 43495500 69.8323 5.71582 18.6625 3.02003 -12.0837 -33.3318 16.0655 -31.7342 20.1006 TIMING: 43495500 CPU: 46525, 0.00962166/step Wall: 46525, 0.00962166/step, 17.3845 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43495500 1906.3128 10532.1269 6869.0051 86.4971 -81608.4737 771.9095 0.0000 0.0000 24528.6546 -36913.9678 311.7133 -61442.6224 -36733.0757 310.8654 -87.4139 -58.9738 349982.2809 25.9862 25.9498 PRESSURE: 43496000 46.0654 -397.788 -216.529 -397.788 171.125 -177.562 -216.529 -177.562 -487.482 GPRESSURE: 43496000 39.8527 -109.421 -125.983 -94.5224 35.8269 -116.241 -239.486 -236.526 -314.194 PRESSAVG: 43496000 3.361 -57.7134 -67.5308 -57.7134 43.9866 34.2805 -67.5308 34.2805 -15.093 GPRESSAVG: 43496000 4.47388 -56.81 -68.9765 -57.4431 44.856 34.5662 -67.6446 35.9447 -14.9279 TIMING: 43496000 CPU: 46529.8, 0.00949076/step Wall: 46529.8, 0.00949076/step, 17.1466 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43496000 1972.8382 10420.2842 6849.5480 94.0368 -81580.5657 799.1679 0.0000 0.0000 24565.9767 -36878.7140 312.1876 -61444.6907 -36692.7644 310.9244 -90.0971 -79.5048 350798.8369 10.7515 11.4673 PRESSURE: 43496500 159.995 -167.819 -74.4764 -167.819 -528.521 -107.496 -74.4764 -107.496 -274.32 GPRESSURE: 43496500 230.763 -74.7851 13.1494 -113.748 -290.219 -23.958 -118.85 -252.437 -462.704 PRESSAVG: 43496500 60.7154 2.18622 12.2282 2.18622 -61.5991 -5.29545 12.2282 -5.29545 -0.18342 GPRESSAVG: 43496500 63.0931 4.69588 11.1279 2.70298 -61.9596 -2.98496 14.188 -4.76451 -0.574841 TIMING: 43496500 CPU: 46534.6, 0.00961632/step Wall: 46534.6, 0.00961632/step, 17.3722 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43496500 1867.3168 10494.3593 6892.3236 92.8567 -81338.9572 580.8180 0.0000 0.0000 24156.3292 -37254.9536 306.9818 -61411.2828 -37079.2903 310.0082 -214.2821 -174.0533 352534.9201 -0.3557 0.1862 LDB: ============= START OF LOAD BALANCING ============== 46540.6 LDB: ============== END OF LOAD BALANCING =============== 46540.6 LDB: =============== DONE WITH MIGRATION ================ 46540.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46541 LDB: Largest compute 254 load 0.044745 is 13.7% of average load 0.326975 LDB: Average compute 0.012400 is 3.8% of average load 0.326975 LDB: TIME 46541 LOAD: AVG 0.326975 MAX 0.346917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46541 LOAD: AVG 0.326975 MAX 0.346917 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46541 LOAD: AVG 0.326975 MAX 0.346154 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46541 LDB: =============== DONE WITH MIGRATION ================ 46541 Info: useSync: 1 useProxySync: 0 PRESSURE: 43497000 151.7 214.254 -87.0187 214.254 -206.145 11.0136 -87.0187 11.0136 247.326 GPRESSURE: 43497000 153.636 150.361 -139.663 190.035 -68.1824 56.0994 82.7077 78.1748 191.163 PRESSAVG: 43497000 17.6523 17.2731 -28.2895 17.2731 -36.1327 21.0991 -28.2895 21.0991 -36.4767 GPRESSAVG: 43497000 16.9627 17.6814 -28.3627 17.1498 -34.8749 21.0573 -28.7555 22.0113 -35.0266 TIMING: 43497000 CPU: 46539.4, 0.00958638/step Wall: 46539.4, 0.00958638/step, 17.3167 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43497000 1859.6386 10438.9676 6850.9482 89.7069 -81462.9372 702.5344 0.0000 0.0000 24445.6152 -37075.5263 310.6581 -61521.1415 -36894.8128 309.1498 64.2939 92.2055 351161.0909 -18.3190 -17.6463 PRESSURE: 43497500 74.6585 -13.4269 -67.5048 -13.4269 -77.7333 -338.494 -67.5048 -338.494 477.232 GPRESSURE: 43497500 7.2811 -35.1982 -73.2556 -4.28892 -20.5283 -316.348 -4.68294 -225.023 621.524 PRESSAVG: 43497500 4.02713 33.8271 -3.94727 33.8271 14.7289 -0.418646 -3.94727 -0.418646 1.36408 GPRESSAVG: 43497500 5.48807 32.5898 -4.30924 32.7126 12.8448 0.910819 -1.47989 -0.596066 3.06031 TIMING: 43497500 CPU: 46544.1, 0.00955539/step Wall: 46544.1, 0.00955539/step, 17.2594 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43497500 1890.0629 10437.4928 6925.1608 96.4167 -81652.5914 690.9017 0.0000 0.0000 24470.6666 -37141.8898 310.9764 -61612.5564 -36964.9216 309.4910 158.0526 202.7591 350466.3305 6.7067 7.1310 PRESSURE: 43498000 -73.1918 190.342 236.285 190.342 -151.71 -216.339 236.285 -216.339 456.791 GPRESSURE: 43498000 31.6754 61.6129 376.764 341.222 -143.751 -150.775 69.7049 -45.5651 369.698 PRESSAVG: 43498000 73.2025 61.5966 -42.7639 61.5966 -27.8223 -39.9789 -42.7639 -39.9789 11.2675 GPRESSAVG: 43498000 71.2493 59.5852 -42.1874 62.7788 -27.5359 -40.315 -43.421 -40.706 12.2169 TIMING: 43498000 CPU: 46548.9, 0.00954729/step Wall: 46548.9, 0.00954729/step, 17.2435 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43498000 1879.6569 10416.4439 6877.5472 71.6028 -81425.3863 733.3091 0.0000 0.0000 24347.5394 -37099.2871 309.4117 -61446.8265 -36905.5877 309.4015 77.2965 85.8742 352236.1684 18.8825 18.6434 PRESSURE: 43498500 132.494 -127.065 -385.411 -127.065 -218.236 540.796 -385.411 540.796 120.09 GPRESSURE: 43498500 115.851 60.1457 -400.518 -235.433 -206.712 573.539 -262.597 426.685 240.228 PRESSAVG: 43498500 15.666 14.1114 -36.2558 14.1114 -42.2691 15.8777 -36.2558 15.8777 17.4847 GPRESSAVG: 43498500 17.7295 15.1462 -34.6468 13.6495 -43.7277 16.4781 -36.6256 13.8515 19.3361 TIMING: 43498500 CPU: 46553.7, 0.00958923/step Wall: 46553.7, 0.00958923/step, 17.3179 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43498500 1851.2679 10462.9458 6918.9172 102.5258 -81178.5949 570.7186 0.0000 0.0000 24334.1014 -36938.1183 309.2409 -61272.2196 -36761.5765 309.2847 11.4491 49.7889 350778.8501 -3.0395 -2.2207 LDB: ============= START OF LOAD BALANCING ============== 46555.9 LDB: ============== END OF LOAD BALANCING =============== 46555.9 LDB: =============== DONE WITH MIGRATION ================ 46555.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46556.3 LDB: Largest compute 2466 load 0.041975 is 12.7% of average load 0.330468 LDB: Average compute 0.012468 is 3.8% of average load 0.330468 LDB: TIME 46556.3 LOAD: AVG 0.330468 MAX 0.353539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46556.3 LOAD: AVG 0.330468 MAX 0.353539 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46556.3 LOAD: AVG 0.330468 MAX 0.349223 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46556.3 LDB: =============== DONE WITH MIGRATION ================ 46556.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43499000 -480.392 -14.2092 216.027 -14.2092 -209.159 188.727 216.027 188.727 -212.864 GPRESSURE: 43499000 -428.183 18.2313 156.308 -26.7684 -273.247 236.597 226.221 121.518 -128.109 PRESSAVG: 43499000 8.92555 40.4203 -16.9366 40.4203 -42.108 62.4314 -16.9366 62.4314 9.5786 GPRESSAVG: 43499000 9.11576 42.3951 -15.9886 40.4098 -40.3875 60.7349 -16.7321 64.7578 9.23519 TIMING: 43499000 CPU: 46558.5, 0.00966688/step Wall: 46558.5, 0.00966688/step, 17.4568 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43499000 1900.5051 10395.2092 6974.5440 98.2316 -81473.9972 788.9973 0.0000 0.0000 24526.3771 -36790.1330 311.6844 -61316.5101 -36602.0988 310.5671 -300.8051 -276.5130 350659.2669 -7.8680 -7.3455 PRESSURE: 43499500 -82.3647 -164.48 -246.957 -164.48 -19.4504 -78.3363 -246.957 -78.3363 -113.154 GPRESSURE: 43499500 -4.51051 18.5883 -44.928 -113.252 -102.383 89.3464 -355.965 41.3006 -89.0964 PRESSAVG: 43499500 24.9527 2.99045 -1.07773 2.99045 -33.0909 73.2515 -1.07773 73.2515 7.14649 GPRESSAVG: 43499500 25.1663 4.52558 -1.27993 3.11658 -33.3792 73.25 -1.27789 72.3138 7.31595 TIMING: 43499500 CPU: 46563.3, 0.00959133/step Wall: 46563.3, 0.00959133/step, 17.319 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43499500 1907.7212 10385.2635 6967.8329 100.0461 -81552.4661 744.7552 0.0000 0.0000 24299.9737 -37146.8736 308.8072 -61446.8473 -36979.9485 310.2178 -71.6565 -65.3299 350748.6510 -0.3306 -0.2990 PRESSURE: 43500000 52.6567 -133.944 90.6067 -133.944 -388.277 357.3 90.6067 357.3 -55.7234 GPRESSURE: 43500000 80.3762 -199.082 21.661 -101.942 -438.167 441.444 188.156 295.913 -83.9462 PRESSAVG: 43500000 63.2505 -30.5314 36.2895 -30.5314 -6.32868 37.3327 36.2895 37.3327 -7.24778 GPRESSAVG: 43500000 63.1363 -31.6292 37.0314 -31.3007 -6.07334 37.0393 34.5175 38.5169 -4.90116 TIMING: 43500000 CPU: 46568.1, 0.00962154/step Wall: 46568.1, 0.00962154/step, 17.3722 hours remaining, 3945.199219 MB of memory 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 1874.7623 10481.3524 6932.5219 89.1757 -81219.5857 418.1573 0.0000 0.0000 24325.4785 -37098.1376 309.1313 -61423.6161 -36926.3343 309.5937 -130.4479 -147.2458 350093.9030 16.5580 17.3873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500000 WRITING COORDINATES TO DCD FILE AT STEP 43500000 WRITING COORDINATES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 46571.3 LDB: ============== END OF LOAD BALANCING =============== 46571.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46571.3 LDB: ============= START OF LOAD BALANCING ============== 46571.7 LDB: Largest compute 2466 load 0.041646 is 12.6% of average load 0.330390 LDB: Average compute 0.012475 is 3.8% of average load 0.330390 LDB: TIME 46571.7 LOAD: AVG 0.33039 MAX 0.354795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46571.7 LOAD: AVG 0.33039 MAX 0.354795 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46571.7 LOAD: AVG 0.33039 MAX 0.350051 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46571.7 LDB: =============== DONE WITH MIGRATION ================ 46571.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43500500 -41.423 269.003 -493.067 269.003 62.1259 -139.302 -493.067 -139.302 141.27 GPRESSURE: 43500500 -55.2352 202.058 -401.28 171.218 187.219 -71.3753 -416.906 15.0336 157.327 PRESSAVG: 43500500 49.6803 -16.5146 -57.6052 -16.5146 -31.8766 -21.9499 -57.6052 -21.9499 42.0652 GPRESSAVG: 43500500 51.2419 -17.4012 -58.6304 -16.2874 -31.2154 -24.5558 -56.7989 -22.707 39.8228 TIMING: 43500500 CPU: 46573, 0.00971919/step Wall: 46573, 0.00971919/step, 17.5472 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43500500 1907.5660 10395.5363 6886.6352 97.4168 -81364.6558 646.7916 0.0000 0.0000 24488.1896 -36942.5202 311.1991 -61430.7098 -36761.1678 310.0915 53.9910 96.4369 349607.9704 19.9563 19.9498 PRESSURE: 43501000 -231.779 263.134 -3.14511 263.134 210.034 -42.3005 -3.14511 -42.3005 -120.959 GPRESSURE: 43501000 30.7065 268.101 -118.929 233.344 92.5661 -120.889 -8.59713 154.469 -181.45 PRESSAVG: 43501000 1.95029 18.2878 -21.0977 18.2878 -57.3638 -25.7508 -21.0977 -25.7508 32.3032 GPRESSAVG: 43501000 3.41369 19.3967 -20.4149 18.3995 -57.1299 -27.0859 -22.2923 -24.7091 33.8229 TIMING: 43501000 CPU: 46577.8, 0.00959077/step Wall: 46577.8, 0.00959077/step, 17.314 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43501000 1856.5464 10554.4272 6921.9349 79.3419 -81609.9706 684.2241 0.0000 0.0000 24598.6806 -36914.8155 312.6032 -61513.4961 -36744.4930 311.0185 -47.5678 -19.3925 349981.7213 -7.7034 -6.6311 PRESSURE: 43501500 104.206 -207.677 -145.117 -207.677 -201.277 -254.47 -145.117 -254.47 240.865 GPRESSURE: 43501500 45.8041 -89.4548 -137.504 -250.827 -153.732 -200.249 -159.385 -48.6484 289.865 PRESSAVG: 43501500 66.9046 -72.1154 -26.0822 -72.1154 -11.5965 -45.6789 -26.0822 -45.6789 -18.2757 GPRESSAVG: 43501500 67.5998 -72.1005 -25.7022 -73.5585 -13.3688 -46.1746 -24.2903 -45.9068 -17.7649 TIMING: 43501500 CPU: 46582.6, 0.00962822/step Wall: 46582.6, 0.00962822/step, 17.3803 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43501500 1903.9473 10514.0475 6931.2463 96.1392 -81213.1668 666.5087 0.0000 0.0000 24523.4030 -36577.8748 311.6466 -61101.2779 -36395.8933 312.2135 47.9312 60.6457 350532.7345 12.3441 12.1554 LDB: ============= START OF LOAD BALANCING ============== 46586.7 LDB: ============== END OF LOAD BALANCING =============== 46586.7 LDB: =============== DONE WITH MIGRATION ================ 46586.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46587.1 LDB: Largest compute 2466 load 0.045279 is 13.7% of average load 0.329584 LDB: Average compute 0.012420 is 3.8% of average load 0.329584 LDB: TIME 46587.1 LOAD: AVG 0.329584 MAX 0.355994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46587.1 LOAD: AVG 0.329584 MAX 0.355994 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46587.1 LOAD: AVG 0.329584 MAX 0.349096 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46587.1 LDB: =============== DONE WITH MIGRATION ================ 46587.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43502000 390.437 12.8834 57.2216 12.8834 74.759 131.711 57.2216 131.711 -126.01 GPRESSURE: 43502000 420.394 -172.822 31.7897 21.1576 104.778 22.0253 240.919 99.3811 -104.025 PRESSAVG: 43502000 61.0168 -32.1357 -28.4191 -32.1357 -32.0193 -41.4955 -28.4191 -41.4955 -10.8301 GPRESSAVG: 43502000 61.317 -32.0842 -29.4664 -31.0055 -31.6939 -41.226 -29.6923 -41.8746 -11.1655 TIMING: 43502000 CPU: 46587.5, 0.00968845/step Wall: 46587.5, 0.00968845/step, 17.4877 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43502000 1894.2627 10422.8199 6925.0366 86.0596 -81460.6065 638.8271 0.0000 0.0000 24552.1495 -36941.4510 312.0119 -61493.6004 -36753.1388 311.6031 113.0618 140.3823 350301.8467 6.0558 6.1525 PRESSURE: 43502500 -102.762 -79.2719 -192.891 -79.2719 -75.1109 -117.783 -192.891 -117.783 29.0997 GPRESSURE: 43502500 -23.1201 -118.081 -110.887 20.1757 -52.3614 -26.2673 -123.21 -78.8862 -40.3123 PRESSAVG: 43502500 25.8444 51.2643 -19.5705 51.2643 -44.9775 11.1012 -19.5705 11.1012 -4.92361 GPRESSAVG: 43502500 26.8135 49.981 -20.7358 51.6947 -44.4102 12.4249 -18.0546 11.7453 -7.07072 TIMING: 43502500 CPU: 46592.3, 0.00962603/step Wall: 46592.3, 0.00962603/step, 17.3736 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43502500 1836.3893 10480.2444 6896.3327 89.8589 -81543.6240 739.7281 0.0000 0.0000 24361.2438 -37139.8267 309.5859 -61501.0705 -36970.1113 309.6954 -49.5911 -38.5979 350657.7926 -8.0189 -8.2225 PRESSURE: 43503000 157.483 110.148 181.313 110.148 348.799 -251.984 181.313 -251.984 -158.572 GPRESSURE: 43503000 293.396 38.3134 289.931 -15.2648 148.517 -349.203 197.032 -226.094 -32.3803 PRESSAVG: 43503000 -9.54677 -31.0098 32.8787 -31.0098 0.735911 -46.5619 32.8787 -46.5619 -9.9532 GPRESSAVG: 43503000 -9.62879 -31.4782 32.0433 -34.2179 0.153919 -47.5799 32.4095 -46.4692 -9.26636 TIMING: 43503000 CPU: 46597, 0.00954456/step Wall: 46597, 0.00954456/step, 17.2253 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43503000 1925.8018 10351.7539 6967.9482 86.3151 -81044.5717 576.9493 0.0000 0.0000 24467.4879 -36668.3155 310.9360 -61135.8034 -36490.5971 311.3762 115.9035 136.5108 350384.5356 -6.2547 -6.2471 LDB: ============= START OF LOAD BALANCING ============== 46602.1 LDB: ============== END OF LOAD BALANCING =============== 46602.1 LDB: =============== DONE WITH MIGRATION ================ 46602.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46602.5 LDB: Largest compute 77 load 0.045188 is 13.8% of average load 0.327743 LDB: Average compute 0.012416 is 3.8% of average load 0.327743 LDB: TIME 46602.5 LOAD: AVG 0.327743 MAX 0.352759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46602.5 LOAD: AVG 0.327743 MAX 0.352759 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46602.5 LOAD: AVG 0.327743 MAX 0.347172 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46602.5 LDB: =============== DONE WITH MIGRATION ================ 46602.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43503500 -90.0158 57.2778 184.82 57.2778 -115.728 172.654 184.82 172.654 53.0563 GPRESSURE: 43503500 -80.0831 -96.6818 188.73 -28.8434 -60.1076 183.531 86.1957 292.927 60.3594 PRESSAVG: 43503500 41.9699 8.35465 43.5169 8.35465 -32.5011 32.8262 43.5169 32.8262 23.1468 GPRESSAVG: 43503500 40.8659 7.32232 43.4886 9.73184 -32.3941 33.4922 44.564 33.4112 22.6631 TIMING: 43503500 CPU: 46601.8, 0.00956122/step Wall: 46601.8, 0.00956122/step, 17.254 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43503500 1894.2303 10450.3512 6918.1997 94.2095 -81427.9094 675.0653 0.0000 0.0000 24243.6984 -37152.1552 308.0921 -61395.8535 -36980.5161 310.3735 -50.8959 -26.6104 352146.8513 10.8719 10.3783 PRESSURE: 43504000 -559.362 165.348 164.331 165.348 -451.741 256.204 164.331 256.204 -468.257 GPRESSURE: 43504000 -553.345 184.115 111.117 -147.418 -371.453 262.999 212.569 292.945 -509.928 PRESSAVG: 43504000 12.6745 -57.8122 45.2391 -57.8122 -109.771 -26.9599 45.2391 -26.9599 -5.52557 GPRESSAVG: 43504000 11.5396 -57.3136 44.357 -56.5816 -109.941 -27.219 47.5092 -27.1193 -4.77292 TIMING: 43504000 CPU: 46606.6, 0.00954808/step Wall: 46606.6, 0.00954808/step, 17.229 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43504000 1903.6017 10389.0367 6910.9973 87.2891 -81209.6491 554.4367 0.0000 0.0000 24313.5530 -37050.7346 308.9798 -61364.2876 -36865.5716 309.7392 -493.1200 -478.2421 352132.7935 -34.2075 -34.3916 PRESSURE: 43504500 -271.924 375.598 -44.1564 375.598 186.274 202.376 -44.1564 202.376 -282.848 GPRESSURE: 43504500 -461.269 323.791 11.541 583.087 193.618 55.5654 10.0369 199.339 -87.4901 PRESSAVG: 43504500 53.8006 -16.6369 13.1214 -16.6369 -51.2722 41.2785 13.1214 41.2785 -6.98539 GPRESSAVG: 43504500 54.1852 -17.5928 13.3701 -15.9843 -53.0013 40.3406 15.3017 40.8061 -7.84144 TIMING: 43504500 CPU: 46611.4, 0.00961115/step Wall: 46611.4, 0.00961115/step, 17.3414 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43504500 1992.1555 10390.7736 6870.9131 87.4091 -81302.8997 612.6793 0.0000 0.0000 24475.9780 -36872.9911 311.0439 -61348.9691 -36692.6552 310.0344 -122.8326 -118.3801 351285.0757 -1.4856 -2.2192 LDB: ============= START OF LOAD BALANCING ============== 46617.4 LDB: ============== END OF LOAD BALANCING =============== 46617.4 LDB: =============== DONE WITH MIGRATION ================ 46617.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46617.8 LDB: Largest compute 2466 load 0.044143 is 13.4% of average load 0.328721 LDB: Average compute 0.012415 is 3.8% of average load 0.328721 LDB: TIME 46617.8 LOAD: AVG 0.328721 MAX 0.355227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46617.8 LOAD: AVG 0.328721 MAX 0.355227 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46617.8 LOAD: AVG 0.328721 MAX 0.346914 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46617.8 LDB: =============== DONE WITH MIGRATION ================ 46617.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43505000 -113.715 342.985 407.407 342.985 253.85 597.533 407.407 597.533 30.1736 GPRESSURE: 43505000 -48.3581 360.826 471.912 170.544 182.609 361.878 310.669 445.96 83.7255 PRESSAVG: 43505000 -35.6133 59.8849 -22.3357 59.8849 18.4209 33.6728 -22.3357 33.6728 -8.50391 GPRESSAVG: 43505000 -35.6132 61.5008 -22.4947 59.564 18.1402 35.2945 -20.2391 32.4145 -7.22536 TIMING: 43505000 CPU: 46616.2, 0.00963885/step Wall: 46616.2, 0.00963885/step, 17.3901 hours remaining, 3945.199219 MB of memory 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 1907.4345 10518.1963 6934.6324 84.2481 -81148.5264 560.7111 0.0000 0.0000 24577.1834 -36566.1204 312.3300 -61143.3039 -36393.3405 311.2401 56.7697 72.6588 350495.5994 -8.5654 -8.2328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43505000 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: 43505500 -107.876 228.161 -314.068 228.161 -729.613 283.088 -314.068 283.088 -230.678 GPRESSURE: 43505500 -116.507 156.209 -309.84 103.954 -675.168 230.348 -308.69 404.276 -283.985 PRESSAVG: 43505500 -12.5867 38.3082 25.8101 38.3082 -1.55415 16.7645 25.8101 16.7645 6.85092 GPRESSAVG: 43505500 -11.866 35.5197 24.4979 38.4565 -2.53508 15.9178 23.8532 18.1211 5.25204 TIMING: 43505500 CPU: 46621.1, 0.00965391/step Wall: 46621.1, 0.00965391/step, 17.4159 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43505500 1889.6357 10436.6563 6933.3446 97.5054 -81118.9162 572.9901 0.0000 0.0000 24722.3120 -36466.4721 314.1744 -61188.7842 -36288.2516 312.4733 -356.0557 -358.5536 351482.4176 -2.4300 -3.0497 PRESSURE: 43506000 -90.0702 -13.1858 418.741 -13.1858 243.445 -138.062 418.741 -138.062 -632.652 GPRESSURE: 43506000 34.7508 -56.3983 377.603 -95.6627 172.659 -146.535 367.997 -86.0328 -591.414 PRESSAVG: 43506000 25.7804 -15.1892 34.9124 -15.1892 -44.4026 20.6256 34.9124 20.6256 23.521 GPRESSAVG: 43506000 26.9664 -14.4603 35.6228 -15.2027 -42.5802 21.2294 35.7599 20.9667 24.0624 TIMING: 43506000 CPU: 46625.8, 0.0094956/step Wall: 46625.8, 0.0094956/step, 17.129 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43506000 1924.1631 10364.9884 6897.8879 101.0982 -81210.1258 699.9543 0.0000 0.0000 24757.0051 -36465.0289 314.6152 -61222.0340 -36289.1914 312.5991 -159.7589 -128.0013 352736.3987 1.6329 2.8162 PRESSURE: 43506500 -272.653 102.18 -76.975 102.18 -128.472 208.613 -76.975 208.613 97.4123 GPRESSURE: 43506500 -293.907 121.306 -61.7534 -19.9391 -41.372 -72.6444 -119.584 70.4086 98.9372 PRESSAVG: 43506500 -5.20568 4.83972 46.3279 4.83972 17.049 42.6044 46.3279 42.6044 12.5954 GPRESSAVG: 43506500 -3.60474 6.80783 46.6422 2.88001 14.4357 41.4421 44.8623 42.8235 11.6424 TIMING: 43506500 CPU: 46630.6, 0.00953102/step Wall: 46630.6, 0.00953102/step, 17.1916 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43506500 1856.0077 10415.4385 6922.3826 88.7478 -80997.4125 600.5426 0.0000 0.0000 24345.4931 -36768.8000 309.3857 -61114.2932 -36603.8077 312.3520 -101.2376 -78.7807 350229.7582 8.1462 7.4911 LDB: ============= START OF LOAD BALANCING ============== 46632.8 LDB: ============== END OF LOAD BALANCING =============== 46632.8 LDB: =============== DONE WITH MIGRATION ================ 46632.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46633.1 LDB: Largest compute 2466 load 0.042857 is 13.0% of average load 0.330811 LDB: Average compute 0.012488 is 3.8% of average load 0.330811 LDB: TIME 46633.1 LOAD: AVG 0.330811 MAX 0.35206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46633.1 LOAD: AVG 0.330811 MAX 0.35206 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46633.1 LOAD: AVG 0.330811 MAX 0.350406 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46633.1 LDB: =============== DONE WITH MIGRATION ================ 46633.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43507000 -526.064 -74.2205 -18.1219 -74.2205 -550.72 180.951 -18.1219 180.951 -231.059 GPRESSURE: 43507000 -547.012 -70.4085 -185.458 -147.498 -446.847 143.586 -28.795 235.871 -233.081 PRESSAVG: 43507000 -40.5948 -17.1214 -28.101 -17.1214 17.6361 25.368 -28.101 25.368 -12.2442 GPRESSAVG: 43507000 -41.5742 -20.0308 -28.6814 -17.1473 18.2821 25.895 -26.8717 27.8834 -12.2268 TIMING: 43507000 CPU: 46635.3, 0.00946897/step Wall: 46635.3, 0.00946897/step, 17.0783 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43507000 1911.4422 10345.4171 6921.9023 91.2308 -81309.0601 656.4294 0.0000 0.0000 24263.2372 -37119.4010 308.3404 -61382.6382 -36941.6067 309.6680 -435.9476 -408.9799 352037.9558 -11.7343 -11.8396 PRESSURE: 43507500 34.0599 238.476 430.888 238.476 -191.498 91.4621 430.888 91.4621 377.84 GPRESSURE: 43507500 28.2368 180.006 289.999 193.339 -61.2523 84.114 235.517 154.27 317.424 PRESSAVG: 43507500 -16.6953 23.2731 0.537319 23.2731 21.412 16.0408 0.537319 16.0408 1.11766 GPRESSAVG: 43507500 -15.5222 23.0203 0.0928245 24.4879 20.7436 16.0993 1.05951 17.6141 1.55345 TIMING: 43507500 CPU: 46640.1, 0.00953364/step Wall: 46640.1, 0.00953364/step, 17.1937 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43507500 1837.0852 10307.2329 6862.6404 88.0912 -81208.3799 584.7972 0.0000 0.0000 24517.2928 -37011.2402 311.5689 -61528.5331 -36830.2604 309.1219 73.4670 94.8027 351344.5274 1.9448 2.2583 PRESSURE: 43508000 -287.443 185.792 102.313 185.792 312.703 256.624 102.313 256.624 -501.504 GPRESSURE: 43508000 -167.448 255.179 11.4084 302.81 284.272 286.209 65.7464 32.3616 -447.038 PRESSAVG: 43508000 -17.7423 44.7975 0.0677219 44.7975 -22.5034 55.6738 0.0677219 55.6738 36.0702 GPRESSAVG: 43508000 -18.0338 46.0091 1.86526 42.8247 -22.4402 56.1153 -0.36253 54.1222 35.7196 TIMING: 43508000 CPU: 46644.9, 0.00961256/step Wall: 46644.9, 0.00961256/step, 17.3347 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43508000 1960.0254 10506.2989 6969.8505 95.7701 -81505.5847 682.0479 0.0000 0.0000 24459.2792 -36832.3126 310.8317 -61291.5918 -36663.8076 310.3884 -158.7480 -110.0714 350133.0563 -1.3918 -1.5848 LDB: ============= START OF LOAD BALANCING ============== 46648 LDB: ============== END OF LOAD BALANCING =============== 46648 LDB: =============== DONE WITH MIGRATION ================ 46648 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46648.4 LDB: Largest compute 77 load 0.047174 is 14.3% of average load 0.329568 LDB: Average compute 0.012474 is 3.8% of average load 0.329568 LDB: TIME 46648.4 LOAD: AVG 0.329568 MAX 0.351931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46648.4 LOAD: AVG 0.329568 MAX 0.351931 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46648.4 LOAD: AVG 0.329568 MAX 0.348835 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46648.4 LDB: =============== DONE WITH MIGRATION ================ 46648.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43508500 448.642 -131.063 170.668 -131.063 395.443 320.63 170.668 320.63 331.709 GPRESSURE: 43508500 555.152 -62.2374 52.6009 -203.336 385.354 433.563 54.4985 358.649 322.192 PRESSAVG: 43508500 -64.6702 30.7129 32.6802 30.7129 54.6679 15.9521 32.6802 15.9521 -11.8548 GPRESSAVG: 43508500 -64.2099 30.2365 31.2232 30.8823 54.2781 14.9239 34.6933 16.2421 -11.8255 TIMING: 43508500 CPU: 46649.7, 0.00965698/step Wall: 46649.7, 0.00965698/step, 17.4134 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43508500 1861.4280 10542.4369 6935.8790 82.2466 -81317.5229 769.2636 0.0000 0.0000 24346.4066 -36779.8622 309.3973 -61126.2688 -36609.0281 310.2422 391.9315 420.8992 351261.3410 -7.2857 -7.2524 PRESSURE: 43509000 205.092 -45.2543 -161.662 -45.2543 -141.889 195.275 -161.662 195.275 310.245 GPRESSURE: 43509000 238.556 27.3677 -202.714 -43.011 -267.649 -66.323 -289.106 133.722 415.646 PRESSAVG: 43509000 -38.0974 -7.80382 8.03083 -7.80382 12.3214 17.798 8.03083 17.798 -20.9882 GPRESSAVG: 43509000 -38.1836 -5.95941 9.73795 -7.17889 12.9796 17.3613 9.00884 17.1142 -19.62 TIMING: 43509000 CPU: 46654.5, 0.00960074/step Wall: 46654.5, 0.00960074/step, 17.3107 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43509000 1872.7924 10455.6305 6930.9968 91.2847 -81490.0393 658.1988 0.0000 0.0000 24410.0363 -37071.0997 310.2059 -61481.1360 -36891.7968 310.0863 124.4829 128.8510 351812.1705 -15.5881 -14.9413 PRESSURE: 43509500 115.415 -55.4228 -131.568 -55.4228 344.296 -48.7275 -131.568 -48.7275 460.694 GPRESSURE: 43509500 124.464 -81.6593 -230.818 -102.033 492.124 -89.0516 -192.852 4.49921 387.399 PRESSAVG: 43509500 20.3086 -66.42 -56.6742 -66.42 19.8055 16.9556 -56.6742 16.9556 12.4985 GPRESSAVG: 43509500 19.7568 -66.0719 -57.1473 -67.9274 19.5373 15.4452 -56.4348 18.2909 10.4189 TIMING: 43509500 CPU: 46659.3, 0.00961197/step Wall: 46659.3, 0.00961197/step, 17.3296 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43509500 1860.8235 10372.3440 6836.6374 86.1754 -81318.5961 625.2152 0.0000 0.0000 24411.5758 -37125.8248 310.2255 -61537.4006 -36943.9711 309.6169 306.8019 334.6624 349340.2654 17.5375 16.5710 LDB: ============= START OF LOAD BALANCING ============== 46663.4 LDB: ============== END OF LOAD BALANCING =============== 46663.4 LDB: =============== DONE WITH MIGRATION ================ 46663.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46663.8 LDB: Largest compute 2463 load 0.043036 is 13.1% of average load 0.329548 LDB: Average compute 0.012456 is 3.8% of average load 0.329548 LDB: TIME 46663.8 LOAD: AVG 0.329548 MAX 0.348487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46663.8 LOAD: AVG 0.329548 MAX 0.348487 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46663.8 LOAD: AVG 0.329548 MAX 0.348487 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46663.8 LDB: =============== DONE WITH MIGRATION ================ 46663.8 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 -76.2458 421.423 155.585 421.423 266.308 -318.734 155.585 -318.734 392.392 GPRESSURE: 43510000 92.9853 318.844 205.598 271.399 183.508 -261.823 262.594 -373.739 344.828 PRESSAVG: 43510000 -8.94578 -50.1839 -36.9084 -50.1839 23.8205 -29.4349 -36.9084 -29.4349 -10.8721 GPRESSAVG: 43510000 -9.78934 -50.4909 -36.2511 -48.9914 22.3503 -27.5538 -38.4572 -30.1811 -11.2674 TIMING: 43510000 CPU: 46664.1, 0.00965615/step Wall: 46664.1, 0.00965615/step, 17.4079 hours remaining, 3945.199219 MB of memory 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 1884.5265 10509.3516 6824.2523 92.6691 -81518.9624 692.2758 0.0000 0.0000 24460.2280 -37055.6591 310.8438 -61515.8871 -36878.9274 309.5345 194.1514 207.1069 351596.6708 1.3342 0.4312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43510000 PRESSURE: 43510500 243.795 76.2266 -182.138 76.2266 503.167 -1.20502 -182.138 -1.20502 164.606 GPRESSURE: 43510500 255.066 213.542 -206.293 105.918 394.455 -61.2085 -43.4351 89.0483 315.686 PRESSAVG: 43510500 -72.1015 3.96311 -65.9878 3.96311 27.0493 2.56804 -65.9878 2.56804 17.9384 GPRESSAVG: 43510500 -73.7991 3.50034 -66.5275 6.57197 26.4254 4.59704 -64.061 3.92874 20.0277 TIMING: 43510500 CPU: 46668.9, 0.00958488/step Wall: 46668.9, 0.00958488/step, 17.2781 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43510500 1828.0996 10435.2594 6860.6040 91.5209 -81521.9122 729.7764 0.0000 0.0000 24245.8593 -37330.7926 308.1195 -61576.6519 -37154.1864 309.3952 303.8558 321.7356 350891.0117 -9.0379 -9.1153 PRESSURE: 43511000 124.541 -19.8605 -417.083 -19.8605 341.567 20.884 -417.083 20.884 -321.722 GPRESSURE: 43511000 171.747 -186.227 -468.822 -69.1024 316.173 -23.3826 -279.965 -176.783 -350.465 PRESSAVG: 43511000 19.354 11.8392 -42.5746 11.8392 23.1367 -8.55311 -42.5746 -8.55311 18.3578 GPRESSAVG: 43511000 20.8898 10.8452 -44.8375 10.943 23.4335 -10.5918 -42.8937 -5.54061 17.1676 TIMING: 43511000 CPU: 46673.7, 0.00955553/step Wall: 46673.7, 0.00955553/step, 17.2238 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43511000 1901.4704 10510.5593 6847.9696 88.8101 -81554.1608 780.1200 0.0000 0.0000 24378.1078 -37047.1237 309.8002 -61425.2315 -36871.7172 309.6967 48.1286 45.8186 349928.5191 20.2828 20.4970 LDB: ============= START OF LOAD BALANCING ============== 46678.8 LDB: ============== END OF LOAD BALANCING =============== 46678.8 LDB: =============== DONE WITH MIGRATION ================ 46678.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46679.1 LDB: Largest compute 2570 load 0.043775 is 13.4% of average load 0.327726 LDB: Average compute 0.012458 is 3.8% of average load 0.327726 LDB: TIME 46679.1 LOAD: AVG 0.327726 MAX 0.353922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46679.2 LOAD: AVG 0.327726 MAX 0.353922 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46679.2 LOAD: AVG 0.327726 MAX 0.346977 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46679.2 LDB: =============== DONE WITH MIGRATION ================ 46679.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43511500 -102.417 -124.82 172.808 -124.82 -14.6655 55.3855 172.808 55.3855 401.389 GPRESSURE: 43511500 -31.1563 -109.876 60.3052 16.6581 174.046 137.686 169.435 113.318 216.851 PRESSAVG: 43511500 -40.4164 -36.0009 9.24855 -36.0009 81.0727 -47.9978 9.24855 -47.9978 12.8267 GPRESSAVG: 43511500 -40.6686 -34.9989 9.49127 -37.6155 81.6383 -46.865 9.02559 -48.7522 11.7464 TIMING: 43511500 CPU: 46678.5, 0.00961077/step Wall: 46678.5, 0.00961077/step, 17.3221 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43511500 1946.8914 10485.6112 6804.0184 78.4779 -81718.6680 875.7841 0.0000 0.0000 24419.0935 -37108.7916 310.3210 -61527.8851 -36928.4727 310.3156 94.7688 119.9134 350849.8249 17.8277 17.5720 PRESSURE: 43512000 -500.551 -420.058 -5.16611 -420.058 246.007 26.4215 -5.16611 26.4215 -198.712 GPRESSURE: 43512000 -553.617 -416.075 260.156 -300.131 242.077 -9.06315 -74.919 -26.3477 -98.3827 PRESSAVG: 43512000 -21.4934 -7.97519 -48.4031 -7.97519 10.3489 16.7345 -48.4031 16.7345 4.69458 GPRESSAVG: 43512000 -22.6504 -8.21704 -47.0215 -8.47897 10.2311 14.9455 -46.3605 16.1867 5.51887 TIMING: 43512000 CPU: 46683.3, 0.00957184/step Wall: 46683.3, 0.00957184/step, 17.2506 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43512000 1933.7805 10414.4347 6862.5257 80.9621 -81542.4120 613.6516 0.0000 0.0000 24583.9246 -37053.1328 312.4157 -61637.0574 -36857.0810 310.1739 -151.0855 -136.6407 350244.0226 -2.1500 -2.3001 PRESSURE: 43512500 -575.198 -170.278 -356.161 -170.278 21.6995 266.396 -356.161 266.396 414.405 GPRESSURE: 43512500 -456.401 -205.254 -334.866 -159.069 -42.6998 264.036 -363.107 188.013 410.067 PRESSAVG: 43512500 -47.2106 -52.7106 -27.844 -52.7106 49.6462 42.8172 -27.844 42.8172 -5.16554 GPRESSAVG: 43512500 -50.8626 -51.4333 -28.3184 -52.757 49.7034 43.0266 -27.8571 42.7287 -3.35402 TIMING: 43512500 CPU: 46688.1, 0.00960663/step Wall: 46688.1, 0.00960663/step, 17.3119 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43512500 1896.2353 10489.9277 6834.3934 93.2544 -81305.2571 626.1966 0.0000 0.0000 24346.7555 -37018.4942 309.4017 -61365.2497 -36843.9973 310.3509 -46.3646 -29.6781 350438.0921 -0.9100 -1.5044 LDB: ============= START OF LOAD BALANCING ============== 46694.1 LDB: ============== END OF LOAD BALANCING =============== 46694.1 LDB: =============== DONE WITH MIGRATION ================ 46694.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46694.5 LDB: Largest compute 2466 load 0.042279 is 12.8% of average load 0.329816 LDB: Average compute 0.012474 is 3.8% of average load 0.329816 LDB: TIME 46694.5 LOAD: AVG 0.329816 MAX 0.355298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46694.5 LOAD: AVG 0.329816 MAX 0.355298 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46694.5 LOAD: AVG 0.329816 MAX 0.348913 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46694.5 LDB: =============== DONE WITH MIGRATION ================ 46694.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43513000 170.036 137.862 117.528 137.862 -632.679 313.493 117.528 313.493 42.9999 GPRESSURE: 43513000 185.912 43.2658 2.90077 89.2642 -651.244 309.17 353.546 262.789 152.174 PRESSAVG: 43513000 -53.0663 -42.4447 -2.30665 -42.4447 100.097 -9.21882 -2.30665 -9.21882 -2.28942 GPRESSAVG: 43513000 -52.5172 -41.2552 -1.94506 -41.6145 100.447 -8.312 -3.35314 -8.66921 -2.37086 TIMING: 43513000 CPU: 46692.9, 0.00963861/step Wall: 46692.9, 0.00963861/step, 17.3682 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43513000 1923.5180 10452.5216 6933.4635 81.7203 -81385.8220 590.4909 0.0000 0.0000 24599.4244 -36804.6832 312.6127 -61404.1077 -36616.5502 310.9289 -139.8812 -104.3860 349823.6351 14.9139 15.1862 PRESSURE: 43513500 -739.126 325.636 210.68 325.636 -24.7729 -416.409 210.68 -416.409 -425.554 GPRESSURE: 43513500 -586.458 389.161 303.3 184.655 -118.462 -320.774 92.9689 -359.175 -481.916 PRESSAVG: 43513500 -36.0958 -13.6644 -1.33064 -13.6644 18.6638 -38.5887 -1.33064 -38.5887 11.061 GPRESSAVG: 43513500 -35.7469 -12.7698 -1.49855 -13.7017 19.0716 -36.2843 -0.741866 -36.8959 11.0383 TIMING: 43513500 CPU: 46697.7, 0.00962773/step Wall: 46697.7, 0.00962773/step, 17.3473 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43513500 1898.8186 10519.4368 6972.4642 92.8712 -81250.7304 736.3419 0.0000 0.0000 24470.6590 -36560.1388 310.9763 -61030.7978 -36383.6315 311.5412 -396.4842 -395.6117 352228.5235 -2.1237 -1.8790 PRESSURE: 43514000 -605.931 -177.713 -542.076 -177.713 -128.525 145.441 -542.076 145.441 -370.991 GPRESSURE: 43514000 -667.206 -161.098 -438.108 -236.347 5.39678 87.4516 -562.07 -7.93463 -459.494 PRESSAVG: 43514000 -89.2433 -23.2924 -3.72049 -23.2924 67.3364 -28.3205 -3.72049 -28.3205 3.26533 GPRESSAVG: 43514000 -90.6447 -23.8288 -3.26732 -22.994 67.1636 -28.4023 -3.56086 -30.4636 1.20928 TIMING: 43514000 CPU: 46702.5, 0.00954152/step Wall: 46702.5, 0.00954152/step, 17.1906 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43514000 1924.2048 10350.3263 6872.4903 86.2427 -81232.5134 651.6000 0.0000 0.0000 24424.1454 -36923.5040 310.3852 -61347.6493 -36746.4536 311.6357 -368.4823 -373.7678 351293.2150 -6.2139 -7.4240 PRESSURE: 43514500 67.9086 363.56 166.579 363.56 -269.434 -13.9361 166.579 -13.9361 -58.069 GPRESSURE: 43514500 196.996 446.042 80.6553 246.409 -257.03 -68.0432 158.629 -85.6995 -155.796 PRESSAVG: 43514500 -12.9056 -42.1924 -12.652 -42.1924 60.263 -9.9979 -12.652 -9.9979 2.82518 GPRESSAVG: 43514500 -10.8012 -42.029 -12.8998 -43.1729 60.3211 -10.6828 -12.6535 -9.79138 2.69018 TIMING: 43514500 CPU: 46707.3, 0.00955971/step Wall: 46707.3, 0.0095597/step, 17.2221 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43514500 1887.0721 10407.0008 6822.4261 75.1870 -81272.7646 681.0109 0.0000 0.0000 24566.5926 -36833.4750 312.1955 -61400.0677 -36654.4655 311.2076 -86.5314 -71.9435 351472.2177 16.7275 17.4034 LDB: ============= START OF LOAD BALANCING ============== 46709.5 LDB: ============== END OF LOAD BALANCING =============== 46709.5 LDB: =============== DONE WITH MIGRATION ================ 46709.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46709.9 LDB: Largest compute 77 load 0.039755 is 12.2% of average load 0.326782 LDB: Average compute 0.012394 is 3.8% of average load 0.326782 LDB: TIME 46709.9 LOAD: AVG 0.326782 MAX 0.346753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46709.9 LOAD: AVG 0.326782 MAX 0.346753 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46709.9 LOAD: AVG 0.326782 MAX 0.345925 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46709.9 LDB: =============== DONE WITH MIGRATION ================ 46709.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43515000 48.2829 -121.064 237.108 -121.064 -208.508 117.302 237.108 117.302 -65.8937 GPRESSURE: 43515000 -21.2194 77.824 107.11 -3.74272 -99.0445 95.4535 197.354 -10.8718 -51.4508 PRESSAVG: 43515000 4.97757 -50.5448 10.3025 -50.5448 -15.8223 -8.74108 10.3025 -8.74108 3.20336 GPRESSAVG: 43515000 4.20087 -50.4997 11.2536 -49.6636 -15.8218 -9.60038 9.27598 -7.71728 4.64288 TIMING: 43515000 CPU: 46712.1, 0.00956634/step Wall: 46712.1, 0.00956634/step, 17.2327 hours remaining, 3945.199219 MB of memory 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 1947.5446 10351.7979 6901.7616 91.0900 -81372.4591 769.0282 0.0000 0.0000 24394.5097 -36916.7271 310.0086 -61311.2368 -36748.3322 309.3092 -75.3728 -57.2382 349677.9686 -2.5471 -2.3260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43515000 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: 43515500 264.142 -160.936 -306.456 -160.936 225.947 418.078 -306.456 418.078 -686.592 GPRESSURE: 43515500 195.157 -342.767 -358.046 -293.483 262.395 230.285 -132.986 264.051 -593.41 PRESSAVG: 43515500 3.95755 -35.3333 20.2975 -35.3333 -6.40454 18.3932 20.2975 18.3932 10.1944 GPRESSAVG: 43515500 4.02154 -35.6083 18.997 -35.6531 -5.97839 19.364 19.6294 16.7139 8.65253 TIMING: 43515500 CPU: 46716.9, 0.00965674/step Wall: 46716.9, 0.00965674/step, 17.3942 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43515500 1920.5603 10370.5095 6862.3840 88.5676 -81121.6649 616.8116 0.0000 0.0000 24424.9201 -36837.9118 310.3951 -61262.8318 -36654.9239 310.5114 -65.5011 -45.2859 352106.1371 2.5825 2.2319 PRESSURE: 43516000 -49.8539 -132.858 -119.448 -132.858 -420.087 -130.082 -119.448 -130.082 -14.0242 GPRESSURE: 43516000 -128.936 -132.205 -282.787 -277.106 -323.202 -16.6676 -85.511 -138.511 38.5523 PRESSAVG: 43516000 -44.6568 -1.34141 12.735 -1.34141 31.3963 15.2378 12.735 15.2378 -16.0677 GPRESSAVG: 43516000 -44.0485 -0.633158 12.7176 -1.85973 31.6899 16.8317 14.4643 15.3969 -15.8741 TIMING: 43516000 CPU: 46721.7, 0.00959349/step Wall: 46721.7, 0.00959349/step, 17.2789 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43516000 1925.3477 10321.6710 6887.9312 89.8181 -81442.3766 918.1026 0.0000 0.0000 24412.9381 -36886.5678 310.2428 -61299.5058 -36698.5448 310.4686 -161.3218 -137.8621 352372.4719 -9.7761 -9.4109 LDB: ============= START OF LOAD BALANCING ============== 46724.8 LDB: ============== END OF LOAD BALANCING =============== 46724.8 LDB: =============== DONE WITH MIGRATION ================ 46724.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46725.2 LDB: Largest compute 2557 load 0.040898 is 12.5% of average load 0.328435 LDB: Average compute 0.012419 is 3.8% of average load 0.328435 LDB: TIME 46725.2 LOAD: AVG 0.328435 MAX 0.356211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46725.2 LOAD: AVG 0.328435 MAX 0.356211 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46725.2 LOAD: AVG 0.328435 MAX 0.347945 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46725.2 LDB: =============== DONE WITH MIGRATION ================ 46725.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43516500 737.016 126.255 147.931 126.255 -212.113 -327.256 147.931 -327.256 190.183 GPRESSURE: 43516500 673.746 345.532 162.65 109.53 -82.516 -210.157 -11.6749 -302.083 169.732 PRESSAVG: 43516500 3.6889 -9.46848 -9.87388 -9.46848 17.4262 28.499 -9.87388 28.499 -18.431 GPRESSAVG: 43516500 3.92833 -9.02619 -12.1288 -7.52103 16.8847 26.5079 -11.6404 28.1027 -17.7719 TIMING: 43516500 CPU: 46726.5, 0.0096533/step Wall: 46726.5, 0.00965329/step, 17.3853 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43516500 1951.0745 10502.3445 6914.1088 100.9800 -81349.1999 657.4769 0.0000 0.0000 24493.6405 -36729.5746 311.2684 -61223.2152 -36548.6752 310.5392 238.3618 253.6540 351922.0437 0.8947 1.0137 PRESSURE: 43517000 250.357 -250.37 24.8647 -250.37 244.109 -25.1912 24.8647 -25.1912 354.126 GPRESSURE: 43517000 216.231 -172.7 53.3433 -273.431 222.617 111.485 -118.303 -323.388 446.728 PRESSAVG: 43517000 -48.251 -17.8613 -26.0101 -17.8613 21.7354 40.0416 -26.0101 40.0416 9.63448 GPRESSAVG: 43517000 -49.7054 -17.6989 -24.7958 -17.4896 22.3233 38.3084 -26.5822 40.6088 9.71681 TIMING: 43517000 CPU: 46731.3, 0.00965175/step Wall: 46731.3, 0.00965175/step, 17.3812 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43517000 1921.9630 10519.8269 6923.1508 99.2488 -81596.9485 714.7772 0.0000 0.0000 24448.3525 -36969.6293 310.6928 -61417.9818 -36784.6670 310.7874 282.8641 295.1918 349667.0152 -5.6271 -5.8884 PRESSURE: 43517500 -78.8734 -15.7192 148.079 -15.7192 -285.752 120.59 148.079 120.59 105.916 GPRESSURE: 43517500 90.1867 -14.6434 41.2122 -26.6523 -286.334 216.895 -19.2068 -43.6532 2.08636 PRESSAVG: 43517500 -7.34322 -51.356 51.8759 -51.356 9.72231 -5.89599 51.8759 -5.89599 30.6821 GPRESSAVG: 43517500 -7.4774 -52.5472 51.135 -52.7837 9.46392 -5.25447 52.0963 -6.84164 31.652 TIMING: 43517500 CPU: 46736.2, 0.00965076/step Wall: 46736.2, 0.00965076/step, 17.3781 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43517500 1886.6326 10456.0572 6926.6828 89.9159 -81498.3912 508.3615 0.0000 0.0000 24444.3585 -37186.3826 310.6421 -61630.7412 -37005.6560 309.7113 -86.2364 -64.6870 349767.5206 11.0204 11.2128 LDB: ============= START OF LOAD BALANCING ============== 46740.3 LDB: ============== END OF LOAD BALANCING =============== 46740.3 LDB: =============== DONE WITH MIGRATION ================ 46740.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46740.7 LDB: Largest compute 2559 load 0.044279 is 13.4% of average load 0.329535 LDB: Average compute 0.012426 is 3.8% of average load 0.329535 LDB: TIME 46740.7 LOAD: AVG 0.329535 MAX 0.359136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46740.7 LOAD: AVG 0.329535 MAX 0.359136 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46740.7 LOAD: AVG 0.329535 MAX 0.34839 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46740.7 LDB: =============== DONE WITH MIGRATION ================ 46740.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43518000 -299.181 -31.7128 251.902 -31.7128 -720.035 -99.8418 251.902 -99.8418 -614.462 GPRESSURE: 43518000 -421.442 -70.4825 205.637 -45.8246 -583.688 -46.824 107.428 -220.565 -571.97 PRESSAVG: 43518000 -39.0078 -29.2645 28.2164 -29.2645 4.21921 -1.08467 28.2164 -1.08467 2.12571 GPRESSAVG: 43518000 -37.7422 -27.2689 28.9158 -32.4868 5.50331 -1.28131 26.783 -0.609697 3.18 TIMING: 43518000 CPU: 46741, 0.00975661/step Wall: 46741, 0.00975661/step, 17.5673 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43518000 1915.4836 10476.3123 6929.5463 89.0155 -81383.5685 583.2831 0.0000 0.0000 24578.2188 -36811.7089 312.3432 -61389.9276 -36635.3267 309.8866 -544.5595 -525.7002 352402.2840 -10.8876 -9.6863 PRESSURE: 43518500 88.0377 -442.884 -64.1518 -442.884 52.6007 -143.374 -64.1518 -143.374 -587.158 GPRESSURE: 43518500 143.711 -301.067 -141.969 -431.638 104.628 -135.691 -106.158 -207.606 -618.534 PRESSAVG: 43518500 -23.3337 -32.1732 -19.894 -32.1732 39.1578 0.539568 -19.894 0.539568 5.73728 GPRESSAVG: 43518500 -24.3117 -33.039 -20.6394 -32.9045 39.3153 1.39662 -18.5579 -1.13299 5.12258 TIMING: 43518500 CPU: 46745.9, 0.00963449/step Wall: 46745.9, 0.00963449/step, 17.3461 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43518500 1900.8365 10519.1541 6849.9298 85.9105 -81756.3400 857.7033 0.0000 0.0000 24544.5874 -36998.2185 311.9158 -61542.8058 -36811.2093 310.7617 -148.8400 -123.3983 351836.2255 7.1871 6.7088 PRESSURE: 43519000 372.071 -208.724 44.8759 -208.724 481.083 154.775 44.8759 154.775 237.609 GPRESSURE: 43519000 315.398 -385.657 41.877 -241.759 408.141 141.239 64.285 -16.7413 432.683 PRESSAVG: 43519000 -6.46032 -23.5375 -5.81398 -23.5375 9.12169 -5.88411 -5.81398 -5.88411 10.4356 GPRESSAVG: 43519000 -6.34406 -24.8341 -7.22717 -25.5527 9.43067 -5.5083 -7.67001 -6.61284 9.97478 TIMING: 43519000 CPU: 46750.7, 0.00968449/step Wall: 46750.7, 0.00968448/step, 17.4348 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43519000 1885.6587 10429.9141 6876.2424 92.0788 -81296.7405 716.5525 0.0000 0.0000 24267.0308 -37029.2632 308.3886 -61296.2941 -36848.3987 310.3080 363.5878 385.4072 350832.5693 4.3657 4.3538 LDB: ============= START OF LOAD BALANCING ============== 46755.8 LDB: ============== END OF LOAD BALANCING =============== 46755.8 LDB: =============== DONE WITH MIGRATION ================ 46755.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46756.2 LDB: Largest compute 2557 load 0.043019 is 13.0% of average load 0.330420 LDB: Average compute 0.012488 is 3.8% of average load 0.330420 LDB: TIME 46756.2 LOAD: AVG 0.33042 MAX 0.356817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46756.2 LOAD: AVG 0.33042 MAX 0.356817 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46756.2 LOAD: AVG 0.33042 MAX 0.34993 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46756.2 LDB: =============== DONE WITH MIGRATION ================ 46756.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43519500 191.891 -138.815 -49.176 -138.815 375.445 392.797 -49.176 392.797 587.11 GPRESSURE: 43519500 235.725 -29.9988 -12.7912 -37.1855 383.059 150.568 -125.195 410.695 569.446 PRESSAVG: 43519500 -22.4447 -3.35047 5.3987 -3.35047 -19.5082 23.3371 5.3987 23.3371 35.1105 GPRESSAVG: 43519500 -20.6578 -3.43153 5.30144 -1.71493 -20.2275 25.343 5.37261 24.4883 34.3658 TIMING: 43519500 CPU: 46755.5, 0.00965533/step Wall: 46755.5, 0.00965533/step, 17.3809 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43519500 1919.9151 10506.6202 6934.3417 81.4920 -81368.6672 529.6632 0.0000 0.0000 24426.5135 -36970.1216 310.4153 -61396.6351 -36795.7303 311.3218 384.8156 396.0769 348470.9651 -2.2808 -2.1732 PRESSURE: 43520000 294.265 -45.9973 96.0917 -45.9973 48.6592 -87.0769 96.0917 -87.0769 -23.5967 GPRESSURE: 43520000 240.744 -160.537 24.1065 208.227 260.537 -39.6226 77.6096 -199.938 -59.7551 PRESSAVG: 43520000 44.8572 -17.9077 -6.24161 -17.9077 -28.039 11.8126 -6.24161 11.8126 2.29831 GPRESSAVG: 43520000 44.2429 -17.1583 -5.23243 -16.7862 -27.4519 13.7555 -6.09273 11.8582 1.69267 TIMING: 43520000 CPU: 46760.4, 0.00971722/step Wall: 46760.4, 0.00971722/step, 17.491 hours remaining, 3945.199219 MB of memory 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 1934.7946 10490.6055 6903.6552 92.3956 -81421.5963 728.2346 0.0000 0.0000 24450.8847 -36821.0261 310.7250 -61271.9108 -36644.6999 310.7602 106.4426 147.1755 349471.8376 6.3722 6.1612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43520000 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: 43520500 -79.1288 -46.7572 108.368 -46.7572 -159.965 121.962 108.368 121.962 403.653 GPRESSURE: 43520500 36.7189 -93.8713 77.4068 139.339 -184.334 115.621 102.85 100.422 383.753 PRESSAVG: 43520500 -0.41606 74.8113 -15.7183 74.8113 12.6283 18.6834 -15.7183 18.6834 -23.6947 GPRESSAVG: 43520500 -1.15424 73.1531 -15.7468 75.5588 10.9622 17.7124 -16.8021 20.1434 -25.6473 TIMING: 43520500 CPU: 46765.2, 0.00969454/step Wall: 46765.2, 0.00969454/step, 17.4488 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43520500 1848.9708 10509.0344 6883.6640 80.3404 -81423.8119 674.0576 0.0000 0.0000 24430.1165 -36997.6282 310.4611 -61427.7447 -36819.5992 310.4771 54.8531 78.7128 350009.3876 -3.8275 -5.2798 LDB: ============= START OF LOAD BALANCING ============== 46771.3 LDB: ============== END OF LOAD BALANCING =============== 46771.3 LDB: =============== DONE WITH MIGRATION ================ 46771.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46771.7 LDB: Largest compute 111 load 0.041913 is 12.8% of average load 0.328299 LDB: Average compute 0.012446 is 3.8% of average load 0.328299 LDB: TIME 46771.7 LOAD: AVG 0.328299 MAX 0.363415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46771.7 LOAD: AVG 0.328299 MAX 0.363415 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46771.7 LOAD: AVG 0.328299 MAX 0.347067 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46771.7 LDB: =============== DONE WITH MIGRATION ================ 46771.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43521000 373.235 96.5789 -141.184 96.5789 -152.343 46.9327 -141.184 46.9327 73.0178 GPRESSURE: 43521000 349.207 271.759 -101.421 202.139 -70.2423 71.5051 -220.986 42.9901 14.8612 PRESSAVG: 43521000 -40.4566 35.2302 15.5033 35.2302 50.5181 32.8811 15.5033 32.8811 -6.05863 GPRESSAVG: 43521000 -40.7772 36.1782 16.6776 34.5238 51.3471 33.445 17.0693 32.582 -7.24524 TIMING: 43521000 CPU: 46770.1, 0.0096616/step Wall: 46770.1, 0.0096616/step, 17.3882 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43521000 1919.5103 10579.5808 6877.7025 89.4131 -81574.9838 782.3370 0.0000 0.0000 24522.6755 -36803.7646 311.6374 -61326.4401 -36627.6566 311.6821 97.9697 97.9419 350759.3697 1.3343 1.1082 PRESSURE: 43521500 193.633 -207.777 -314.839 -207.777 -175.523 -121.929 -314.839 -121.929 174.791 GPRESSURE: 43521500 222.983 -275.92 -134.388 -15.1463 -163.2 -96.0426 -444.857 -51.5452 141.135 PRESSAVG: 43521500 9.64795 49.8357 3.94712 49.8357 14.0714 50.823 3.94712 50.823 -12.9418 GPRESSAVG: 43521500 9.28987 50.871 4.21056 49.7171 12.719 50.9287 3.20688 50.0572 -11.9064 TIMING: 43521500 CPU: 46774.9, 0.00963462/step Wall: 46774.9, 0.00963462/step, 17.3383 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43521500 1936.9724 10497.7259 6942.2134 86.6401 -81549.9135 874.6744 0.0000 0.0000 24440.6750 -36771.0122 310.5953 -61211.6873 -36599.8571 311.5760 64.3001 66.9726 351152.3878 3.5925 3.3675 PRESSURE: 43522000 -357.112 43.0462 131.827 43.0462 148.927 187.264 131.827 187.264 -199.76 GPRESSURE: 43522000 -276.657 -1.50943 170.711 295.212 150.375 153.658 333.467 217.433 -189.971 PRESSAVG: 43522000 47.0547 28.9434 -44.6246 28.9434 2.76011 -6.22338 -44.6246 -6.22338 40.1946 GPRESSAVG: 43522000 47.475 27.4669 -44.5108 28.3033 2.70797 -5.18555 -45.0837 -5.58005 38.6293 TIMING: 43522000 CPU: 46779.7, 0.00966102/step Wall: 46779.7, 0.00966102/step, 17.3845 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43522000 1899.5344 10408.5206 6918.9583 75.8715 -81529.3305 788.6677 0.0000 0.0000 24533.9212 -36903.8567 311.7803 -61437.7780 -36731.9758 311.0160 -135.9820 -105.4178 351222.2040 30.0031 29.6041 PRESSURE: 43522500 -200.85 -303.877 169.849 -303.877 275.479 135.598 169.849 135.598 110.38 GPRESSURE: 43522500 -180.889 -242.614 83.3691 -164.558 267.602 172.41 229.023 97.1647 134.267 PRESSAVG: 43522500 -51.7852 -17.9025 4.27055 -17.9025 64.1811 -29.5413 4.27055 -29.5413 -3.99747 GPRESSAVG: 43522500 -51.7535 -14.9489 3.08227 -18.8275 65.8404 -28.9569 4.12454 -28.6905 -4.51607 TIMING: 43522500 CPU: 46784.5, 0.00965293/step Wall: 46784.5, 0.00965293/step, 17.3686 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43522500 1956.1654 10425.0876 6923.9116 90.4720 -81196.7087 595.8669 0.0000 0.0000 24536.7651 -36668.4402 311.8164 -61205.2053 -36486.0575 310.3806 61.6699 73.6602 351288.0567 2.7995 3.1903 LDB: ============= START OF LOAD BALANCING ============== 46786.7 LDB: ============== END OF LOAD BALANCING =============== 46786.7 LDB: =============== DONE WITH MIGRATION ================ 46786.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46787.1 LDB: Largest compute 2464 load 0.044028 is 13.4% of average load 0.328152 LDB: Average compute 0.012410 is 3.8% of average load 0.328152 LDB: TIME 46787.1 LOAD: AVG 0.328152 MAX 0.355017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46787.1 LOAD: AVG 0.328152 MAX 0.355017 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46787.1 LOAD: AVG 0.328152 MAX 0.34763 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46787.1 LDB: =============== DONE WITH MIGRATION ================ 46787.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43523000 -134.973 -45.2152 -2.90974 -45.2152 -539.755 -298.706 -2.90974 -298.706 109.895 GPRESSURE: 43523000 -6.7032 -157.582 -73.3934 55.4324 -540.338 -376.542 37.3211 -180.217 14.4882 PRESSAVG: 43523000 39.6654 -47.7842 -37.6754 -47.7842 -40.4658 35.6266 -37.6754 35.6266 4.67927 GPRESSAVG: 43523000 40.193 -50.1328 -39.305 -48.3189 -39.4761 35.3496 -36.9555 36.8907 4.74168 TIMING: 43523000 CPU: 46789.4, 0.00969232/step Wall: 46789.4, 0.00969232/step, 17.4381 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43523000 1926.0952 10354.6842 6820.0519 96.0779 -81264.3800 734.0012 0.0000 0.0000 24405.8726 -36927.5970 310.1530 -61333.4696 -36754.9850 311.0783 -188.2774 -177.5176 351646.3306 1.2929 1.8195 PRESSURE: 43523500 192.317 128.061 -172.859 128.061 624.012 -329.424 -172.859 -329.424 -474.265 GPRESSURE: 43523500 183.606 187.875 -102.102 207.583 564.753 -208.379 -99.1948 -205.959 -419.909 PRESSAVG: 43523500 -35.2616 -19.9485 -4.10271 -19.9485 19.0127 -33.5505 -4.10271 -33.5505 -12.1179 GPRESSAVG: 43523500 -33.9663 -20.3313 -2.04086 -19.132 18.8386 -33.7055 -6.14624 -35.1765 -13.106 TIMING: 43523500 CPU: 46794.2, 0.00965418/step Wall: 46794.2, 0.00965418/step, 17.3681 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43523500 1891.6108 10409.1530 6977.5206 97.7868 -81588.2971 904.4313 0.0000 0.0000 24654.8347 -36652.9600 313.3168 -61307.7947 -36481.3074 310.6730 114.0213 109.4834 350455.6522 -9.4556 -9.4112 PRESSURE: 43524000 -268.872 -8.92058 -304.176 -8.92058 -135.285 -105.933 -304.176 -105.933 171.062 GPRESSURE: 43524000 -174.05 -77.3482 -369.337 83.164 -193.343 -35.7638 -197.967 -23.1476 172.235 PRESSAVG: 43524000 3.04031 -25.8181 -3.59933 -25.8181 17.6351 18.2921 -3.59933 18.2921 10.6025 GPRESSAVG: 43524000 0.273939 -25.1952 -5.14966 -25.1646 18.7771 18.1828 -5.15546 18.5254 11.086 TIMING: 43524000 CPU: 46799, 0.00961917/step Wall: 46799, 0.00961917/step, 17.3038 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43524000 1874.7778 10543.6462 6852.7438 108.7654 -81182.1662 548.5294 0.0000 0.0000 24529.1721 -36724.5314 311.7199 -61253.7035 -36547.4813 310.4851 -77.6983 -65.0525 350417.9338 10.4260 10.0457 LDB: ============= START OF LOAD BALANCING ============== 46802.2 LDB: ============== END OF LOAD BALANCING =============== 46802.2 LDB: =============== DONE WITH MIGRATION ================ 46802.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46802.6 LDB: Largest compute 2558 load 0.043179 is 13.2% of average load 0.327745 LDB: Average compute 0.012420 is 3.8% of average load 0.327745 LDB: TIME 46802.6 LOAD: AVG 0.327745 MAX 0.352234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46802.6 LOAD: AVG 0.327745 MAX 0.352234 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46802.6 LOAD: AVG 0.327745 MAX 0.345738 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46802.6 LDB: =============== DONE WITH MIGRATION ================ 46802.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43524500 -270.518 -141.73 49.7764 -141.73 -32.8396 17.1372 49.7764 17.1372 0.0244024 GPRESSURE: 43524500 -99.277 -68.0499 9.77199 -170.28 -103.929 -89.7498 184.028 171.249 -15.5236 PRESSAVG: 43524500 -55.985 -4.32291 -6.02535 -4.32291 44.4198 16.4064 -6.02535 16.4064 12.2477 GPRESSAVG: 43524500 -54.3561 -3.79775 -4.79097 -1.74725 43.5395 14.9479 -6.28467 16.3225 12.0632 TIMING: 43524500 CPU: 46803.9, 0.00968355/step Wall: 46803.9, 0.00968355/step, 17.4183 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43524500 1866.8844 10449.1672 6987.1120 101.4071 -81563.6499 753.6418 0.0000 0.0000 24475.4968 -36929.9407 311.0378 -61405.4374 -36749.6240 311.9092 -101.1112 -72.9098 349271.3369 0.2275 0.4155 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 -190.176 169.5 252.948 169.5 130.217 232.506 252.948 232.506 -58.8503 GPRESSURE: 43525000 -167.2 211.294 364.555 -25.0552 142.356 311.579 194.119 252.642 -14.8925 PRESSAVG: 43525000 -31.6271 0.125488 -13.8767 0.125488 9.85158 -42.7589 -13.8767 -42.7589 10.082 GPRESSAVG: 43525000 -32.6446 -0.737076 -15.6347 1.78361 11.1328 -42.3942 -12.4697 -41.9315 10.1726 TIMING: 43525000 CPU: 46808.7, 0.00970853/step Wall: 46808.7, 0.00970853/step, 17.4619 hours remaining, 3945.199219 MB of memory 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 1878.3784 10413.2859 6960.4682 90.9581 -81371.4140 603.1722 0.0000 0.0000 24512.2288 -36912.9224 311.5046 -61425.1512 -36722.3564 311.6269 -39.6032 -13.2455 351433.0561 -3.8978 -3.7797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43525000 PRESSURE: 43525500 98.6415 -7.27358 -0.531821 -7.27358 166.383 257.965 -0.531821 257.965 -248.779 GPRESSURE: 43525500 42.2893 18.1934 -3.57393 127.81 138.448 196.218 -42.8291 301.615 -147.221 PRESSAVG: 43525500 -27.5607 -7.37269 -20.2767 -7.37269 -7.86814 34.2866 -20.2767 34.2866 6.33101 GPRESSAVG: 43525500 -27.494 -6.28018 -19.0997 -9.16233 -9.78997 35.1335 -18.8252 33.5027 6.23117 TIMING: 43525500 CPU: 46813.6, 0.0096529/step Wall: 46813.6, 0.0096529/step, 17.3605 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43525500 1858.8927 10433.8153 6884.0479 88.1745 -81498.4135 684.9208 0.0000 0.0000 24367.8775 -37180.6849 309.6702 -61548.5624 -36998.8976 310.5881 5.4150 11.1721 350958.2564 -9.6993 -10.3509 LDB: ============= START OF LOAD BALANCING ============== 46817.7 LDB: ============== END OF LOAD BALANCING =============== 46817.7 LDB: =============== DONE WITH MIGRATION ================ 46817.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46818.1 LDB: Largest compute 210 load 0.040087 is 12.1% of average load 0.330089 LDB: Average compute 0.012435 is 3.8% of average load 0.330089 LDB: TIME 46818.1 LOAD: AVG 0.330089 MAX 0.359109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46818.1 LOAD: AVG 0.330089 MAX 0.359109 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46818.1 LOAD: AVG 0.330089 MAX 0.348912 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46818.1 LDB: =============== DONE WITH MIGRATION ================ 46818.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43526000 -90.4506 -102.432 136.456 -102.432 89.8482 -5.92509 136.456 -5.92509 -41.3852 GPRESSURE: 43526000 132.536 -152.451 120.651 -216.815 70.7022 -120.096 151.45 11.4451 -109.359 PRESSAVG: 43526000 -53.1388 -10.3621 -3.68773 -10.3621 63.8441 48.3603 -3.68773 48.3603 22.9831 GPRESSAVG: 43526000 -52.3731 -10.5927 -1.36572 -10.3012 63.9134 47.7435 -4.66069 50.9849 22.6165 TIMING: 43526000 CPU: 46818.4, 0.0096755/step Wall: 46818.4, 0.0096755/step, 17.3998 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43526000 1926.1587 10235.3055 6944.0059 89.6860 -81421.2433 682.5297 0.0000 0.0000 24616.6740 -36926.8834 312.8319 -61543.5574 -36746.3670 310.8890 -13.9959 31.2930 350496.0003 11.2295 11.3856 PRESSURE: 43526500 101.306 370.271 390.489 370.271 148.964 -147.921 390.489 -147.921 -554.036 GPRESSURE: 43526500 -65.1665 277.151 323.297 312.946 345.199 -258.098 294.488 -207.498 -532.554 PRESSAVG: 43526500 -31.7201 -24.4707 7.16717 -24.4707 11.7252 59.4887 7.16717 59.4887 -4.27576 GPRESSAVG: 43526500 -32.4583 -25.6209 5.27942 -25.131 11.7168 59.8318 7.0187 58.1662 -3.85859 TIMING: 43526500 CPU: 46823.2, 0.00958919/step Wall: 46823.2, 0.00958919/step, 17.2432 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43526500 1919.6258 10369.9911 6920.5429 87.6675 -81358.1826 541.3970 0.0000 0.0000 24408.1829 -37110.7754 310.1824 -61518.9582 -36925.5564 309.9617 -101.2552 -84.1738 350017.0299 -8.0902 -8.2000 PRESSURE: 43527000 248.407 208.652 -85.0524 208.652 46.4292 -272.41 -85.0524 -272.41 -121.038 GPRESSURE: 43527000 367.21 -23.3323 -213.976 289.012 -14.0694 -132.364 -38.8819 -192.33 -101.438 PRESSAVG: 43527000 -20.6061 -14.9477 64.9107 -14.9477 4.19361 2.03038 64.9107 2.03038 -19.8304 GPRESSAVG: 43527000 -22.2639 -13.4779 64.8644 -14.1625 1.69877 0.836288 65.3272 1.91942 -19.9543 TIMING: 43527000 CPU: 46828, 0.00963639/step Wall: 46828, 0.00963639/step, 17.3268 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43527000 1855.0063 10333.2573 6932.1689 83.9237 -81748.6919 779.8675 0.0000 0.0000 24294.2539 -37470.2143 308.7345 -61764.4681 -37301.8885 308.7283 57.9326 83.9012 349515.3894 -12.0810 -13.5065 LDB: ============= START OF LOAD BALANCING ============== 46833.1 LDB: ============== END OF LOAD BALANCING =============== 46833.1 LDB: =============== DONE WITH MIGRATION ================ 46833.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46833.5 LDB: Largest compute 2559 load 0.041849 is 12.6% of average load 0.331031 LDB: Average compute 0.012477 is 3.8% of average load 0.331031 LDB: TIME 46833.5 LOAD: AVG 0.331031 MAX 0.356483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46833.5 LOAD: AVG 0.331031 MAX 0.356483 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46833.5 LOAD: AVG 0.331031 MAX 0.350417 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46833.5 LDB: =============== DONE WITH MIGRATION ================ 46833.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43527500 508.906 102.467 199.143 102.467 168.35 -8.67898 199.143 -8.67898 -421.555 GPRESSURE: 43527500 340.83 -1.96148 53.6548 7.62314 279.915 68.5487 190.829 154.79 -264.16 PRESSAVG: 43527500 -3.17349 5.15751 9.02104 5.15751 57.867 59.5401 9.02104 59.5401 18.3798 GPRESSAVG: 43527500 -3.1234 5.95036 9.26585 2.7244 57.7357 60.4118 6.47948 61.0244 19.1271 TIMING: 43527500 CPU: 46832.8, 0.00969094/step Wall: 46832.8, 0.00969094/step, 17.4235 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43527500 1859.6442 10505.9600 6891.4526 98.9812 -81628.1887 696.3776 0.0000 0.0000 24341.2971 -37234.4758 309.3324 -61575.7729 -37056.0240 309.3158 85.2335 118.8615 349025.7903 24.3578 24.5798 PRESSURE: 43528000 611.274 -162.738 180.64 -162.738 642.582 -34.0882 180.64 -34.0882 -194.13 GPRESSURE: 43528000 523.081 -92.1449 147.581 -192.033 728.241 -145.525 318.994 -116.402 -98.8893 PRESSAVG: 43528000 -52.6307 -19.4335 4.43707 -19.4335 33.9428 -28.447 4.43707 -28.447 -2.85596 GPRESSAVG: 43528000 -51.2911 -18.3901 2.67818 -19.6867 33.5834 -29.8554 4.39377 -28.7895 -2.87422 TIMING: 43528000 CPU: 46837.7, 0.00966602/step Wall: 46837.7, 0.00966602/step, 17.3774 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43528000 1917.1075 10446.0525 6903.2312 89.5941 -82023.3792 866.5137 0.0000 0.0000 24537.5525 -37263.3277 311.8264 -61800.8802 -37095.8068 309.4593 353.2421 384.1442 348351.2931 -7.1813 -6.8607 PRESSURE: 43528500 -185.445 342.747 90.4432 342.747 113.165 60.1874 90.4432 60.1874 146.718 GPRESSURE: 43528500 -281.009 486.545 141.708 209.803 199.614 15.7337 67.0634 103.883 207.878 PRESSAVG: 43528500 -8.21132 25.2671 -6.78848 25.2671 38.9167 -61.5574 -6.78848 -61.5574 -8.09922 GPRESSAVG: 43528500 -6.83271 25.0476 -9.18375 26.4294 39.7134 -62.2404 -5.88902 -60.8785 -8.05155 TIMING: 43528500 CPU: 46842.5, 0.00969289/step Wall: 46842.5, 0.00969289/step, 17.4243 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43528500 1894.9954 10361.6767 6861.0170 93.6350 -81714.7506 759.9920 0.0000 0.0000 24362.0376 -37381.3968 309.5959 -61743.4344 -37193.2480 309.0576 24.8127 42.1613 350481.0077 7.5354 8.2764 LDB: ============= START OF LOAD BALANCING ============== 46848.6 LDB: ============== END OF LOAD BALANCING =============== 46848.6 LDB: =============== DONE WITH MIGRATION ================ 46848.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46849 LDB: Largest compute 2558 load 0.043989 is 13.3% of average load 0.330538 LDB: Average compute 0.012503 is 3.8% of average load 0.330538 LDB: TIME 46849 LOAD: AVG 0.330538 MAX 0.357442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46849 LOAD: AVG 0.330538 MAX 0.357442 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46849 LOAD: AVG 0.330538 MAX 0.34973 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46849 LDB: =============== DONE WITH MIGRATION ================ 46849 Info: useSync: 1 useProxySync: 0 PRESSURE: 43529000 -773.881 59.2166 -100.811 59.2166 -687.915 -313.241 -100.811 -313.241 -371.639 GPRESSURE: 43529000 -731.299 -30.1738 -88.3275 159.17 -616.842 -58.4609 -260.601 -215.246 -414.446 PRESSAVG: 43529000 18.6834 25.3687 31.7321 25.3687 -17.7248 60.5579 31.7321 60.5579 10.1446 GPRESSAVG: 43529000 17.3484 24.4654 32.2646 24.8958 -18.2954 63.5553 29.4937 60.0215 10.2427 TIMING: 43529000 CPU: 46847.4, 0.00968399/step Wall: 46847.4, 0.00968399/step, 17.407 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43529000 1843.4264 10504.8848 6871.2668 96.1320 -81336.0139 510.8205 0.0000 0.0000 24209.6823 -37299.8011 307.6598 -61509.4834 -37128.4109 308.8548 -611.1452 -587.5289 350619.6649 3.7011 3.0986 PRESSURE: 43529500 331.663 198.793 41.2183 198.793 -153.69 -421.119 41.2183 -421.119 -204.72 GPRESSURE: 43529500 341.197 100.976 6.30612 294.115 -106.917 -370.128 47.4085 -378.133 -206.995 PRESSAVG: 43529500 -32.6575 48.6418 23.0723 48.6418 26.8255 5.04783 23.0723 5.04783 -7.73571 GPRESSAVG: 43529500 -32.8419 48.9808 23.1278 47.6717 29.0774 3.74575 24.0964 4.14469 -7.74928 TIMING: 43529500 CPU: 46852.2, 0.00963037/step Wall: 46852.2, 0.00963037/step, 17.3092 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43529500 1853.8730 10442.6704 6907.6145 88.9214 -81475.1589 679.1030 0.0000 0.0000 24498.2312 -37004.7453 311.3267 -61502.9766 -36823.4499 309.8412 -8.9158 9.0952 350136.5987 -4.5225 -3.8379 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 249.442 -360.901 -307.338 -360.901 -0.262361 39.4892 -307.338 39.4892 347.893 GPRESSURE: 43530000 326.449 -561.67 -215.775 -204.04 46.2809 -68.0921 -71.2232 -120.633 292.81 PRESSAVG: 43530000 -54.3487 -28.8183 8.10389 -28.8183 48.5712 8.79647 8.10389 8.79647 1.61889 GPRESSAVG: 43530000 -53.8367 -27.485 8.34879 -28.463 47.8486 7.71793 8.27737 10.4295 0.0418352 TIMING: 43530000 CPU: 46857, 0.00969585/step Wall: 46857, 0.00969585/step, 17.4256 hours remaining, 3945.199219 MB of memory 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 1922.2224 10470.5740 6971.9389 97.1171 -81257.6425 549.5252 0.0000 0.0000 24465.1394 -36781.1253 310.9062 -61246.2647 -36599.6027 311.1639 199.0243 221.8467 350721.0577 -1.3862 -1.9821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43530000 PRESSURE: 43530500 -40.6554 165.782 -93.8125 165.782 -80.5944 80.5395 -93.8125 80.5395 -195.221 GPRESSURE: 43530500 38.9645 50.4994 -199.013 107.963 -64.2104 70.6873 -84.8961 -115.113 -192.72 PRESSAVG: 43530500 -90.988 23.4575 -44.091 23.4575 41.7616 13.1726 -44.091 13.1726 -10.7459 GPRESSAVG: 43530500 -90.5076 23.583 -43.1024 23.2685 42.8087 13.1789 -44.9014 12.2968 -10.2713 TIMING: 43530500 CPU: 46861.8, 0.00961924/step Wall: 46861.8, 0.00961924/step, 17.2866 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43530500 1923.3794 10499.8052 6904.5581 91.9246 -81456.6710 658.9379 0.0000 0.0000 24428.3075 -36949.7582 310.4381 -61378.0657 -36770.4120 311.2836 -105.4904 -72.6554 351336.9508 -19.9908 -19.3234 LDB: ============= START OF LOAD BALANCING ============== 46864 LDB: ============== END OF LOAD BALANCING =============== 46864 LDB: =============== DONE WITH MIGRATION ================ 46864 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46864.4 LDB: Largest compute 111 load 0.044466 is 13.6% of average load 0.327754 LDB: Average compute 0.012423 is 3.8% of average load 0.327754 LDB: TIME 46864.4 LOAD: AVG 0.327754 MAX 0.356444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46864.4 LOAD: AVG 0.327754 MAX 0.356444 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46864.4 LOAD: AVG 0.327754 MAX 0.346088 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46864.4 LDB: =============== DONE WITH MIGRATION ================ 46864.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43531000 -135.898 188.8 119.125 188.8 542.367 82.4038 119.125 82.4038 509.189 GPRESSURE: 43531000 -123.486 209.314 -6.31706 248.533 587.643 48.2948 126.232 143.755 541.617 PRESSAVG: 43531000 -52.9842 36.3635 -46.7788 36.3635 80.3741 -3.41398 -46.7788 -3.41398 14.5 GPRESSAVG: 43531000 -52.5662 37.0667 -47.4859 36.4471 78.3952 -3.31451 -46.3056 -4.06989 13.3281 TIMING: 43531000 CPU: 46866.6, 0.00960597/step Wall: 46866.6, 0.00960597/step, 17.2614 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43531000 1871.5733 10370.5513 6945.6063 104.3359 -81731.1712 868.8666 0.0000 0.0000 24504.7397 -37065.4982 311.4094 -61570.2379 -36890.2146 310.3646 305.2194 335.2581 350031.3566 13.9633 13.0524 PRESSURE: 43531500 269.052 134.744 -185.946 134.744 -92.5763 18.6914 -185.946 18.6914 481.356 GPRESSURE: 43531500 266.405 91.8543 -259.517 59.0881 103.344 13.1799 -142.392 -147.271 319.596 PRESSAVG: 43531500 -2.43516 -16.4363 -61.0743 -16.4363 13.8493 11.2144 -61.0743 11.2144 -32.678 GPRESSAVG: 43531500 -3.7396 -17.6961 -61.1705 -15.4557 14.0264 11.0193 -61.3484 12.5408 -32.2811 TIMING: 43531500 CPU: 46871.5, 0.00963262/step Wall: 46871.5, 0.00963262/step, 17.3079 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43531500 1893.2960 10310.6764 6884.2536 87.9042 -81656.5629 681.6235 0.0000 0.0000 24377.5405 -37421.2686 309.7930 -61798.8091 -37239.8198 309.2287 219.2773 229.7815 350523.3730 -7.0880 -7.3314 PRESSURE: 43532000 -206.364 203.126 -193.858 203.126 -374.64 439.081 -193.858 439.081 -297.928 GPRESSURE: 43532000 -177.515 122.187 -79.9826 -56.1996 -248.019 387.963 -273.95 200.517 -391.231 PRESSAVG: 43532000 -67.6407 -1.37849 8.99 -1.37849 72.7948 66.3998 8.99 66.3998 3.13383 GPRESSAVG: 43532000 -68.2733 -2.02139 10.1236 -0.895214 72.3187 66.4527 6.69595 65.5049 4.23456 TIMING: 43532000 CPU: 46876.3, 0.0096759/step Wall: 46876.3, 0.0096759/step, 17.3844 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43532000 1874.7128 10413.3802 6917.1246 91.8144 -81600.0088 829.6552 0.0000 0.0000 24403.1880 -37070.1336 310.1189 -61473.3216 -36889.3401 309.6788 -292.9777 -272.2552 352034.3719 2.7626 2.7600 LDB: ============= START OF LOAD BALANCING ============== 46879.5 LDB: ============== END OF LOAD BALANCING =============== 46879.5 LDB: =============== DONE WITH MIGRATION ================ 46879.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46879.8 LDB: Largest compute 2465 load 0.044361 is 13.5% of average load 0.328524 LDB: Average compute 0.012413 is 3.8% of average load 0.328524 LDB: TIME 46879.8 LOAD: AVG 0.328524 MAX 0.361082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46879.8 LOAD: AVG 0.328524 MAX 0.361082 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46879.8 LOAD: AVG 0.328524 MAX 0.347312 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46879.9 LDB: =============== DONE WITH MIGRATION ================ 46879.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43532500 184.586 -61.9183 -160.095 -61.9183 322.57 -216.298 -160.095 -216.298 -13.546 GPRESSURE: 43532500 233.836 16.9574 -15.157 60.952 283.495 -69.4721 -326.883 -276.837 -3.41144 PRESSAVG: 43532500 -3.29456 -15.1612 -19.553 -15.1612 32.5661 23.3562 -19.553 23.3562 10.8295 GPRESSAVG: 43532500 -4.71591 -15.1184 -19.815 -12.925 32.7243 24.103 -19.5369 21.6177 10.7927 TIMING: 43532500 CPU: 46881.1, 0.00969175/step Wall: 46881.1, 0.00969174/step, 17.4115 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43532500 1967.7173 10475.2254 6878.6920 86.3031 -81357.2778 706.5333 0.0000 0.0000 24198.5464 -37044.2604 307.5183 -61242.8068 -36870.5618 309.2597 164.5368 171.3066 351462.3478 13.3670 12.9337 PRESSURE: 43533000 -182.916 -74.6604 230.71 -74.6604 -226.987 116.953 230.71 116.953 -40.2735 GPRESSURE: 43533000 -60.9616 -119.536 377.169 -174.092 -249.982 138.871 252.158 21.0198 -101.624 PRESSAVG: 43533000 -22.9138 -28.421 29.2204 -28.421 1.62659 7.62652 29.2204 7.62652 -6.05157 GPRESSAVG: 43533000 -22.634 -27.6542 29.0842 -28.2753 1.62187 8.97271 29.634 9.28282 -6.16138 TIMING: 43533000 CPU: 46886, 0.00972138/step Wall: 46886, 0.00972138/step, 17.4634 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43533000 1893.9350 10433.3619 6894.2617 93.4865 -81227.1191 511.7208 0.0000 0.0000 24396.5430 -37003.8102 310.0344 -61400.3531 -36827.7725 309.7932 -150.0590 -137.5224 351428.9922 -9.1129 -9.0578 PRESSURE: 43533500 -486.328 -115.016 -90.2817 -115.016 -361.056 -48.0789 -90.2817 -48.0789 148.476 GPRESSURE: 43533500 -343.141 -198.801 -172.842 -67.6768 -377.623 -123.513 -3.97028 -88.1979 27.8738 PRESSAVG: 43533500 -10.3677 18.6584 16.5045 18.6584 -58.1325 -12.7671 16.5045 -12.7671 9.48222 GPRESSAVG: 43533500 -10.6944 18.634 14.68 17.7665 -57.0244 -11.3222 16.8903 -15.04 9.61051 TIMING: 43533500 CPU: 46890.8, 0.00965606/step Wall: 46890.8, 0.00965606/step, 17.3447 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43533500 1954.1814 10445.0917 6846.9458 95.4856 -81488.8767 765.5573 0.0000 0.0000 24563.4456 -36818.1693 312.1555 -61381.6149 -36637.0418 310.5477 -232.9692 -230.9634 352163.2048 -19.6727 -19.3694 LDB: ============= START OF LOAD BALANCING ============== 46895 LDB: ============== END OF LOAD BALANCING =============== 46895 LDB: =============== DONE WITH MIGRATION ================ 46895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46895.3 LDB: Largest compute 77 load 0.042064 is 12.8% of average load 0.329211 LDB: Average compute 0.012437 is 3.8% of average load 0.329211 LDB: TIME 46895.3 LOAD: AVG 0.329211 MAX 0.355445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46895.4 LOAD: AVG 0.329211 MAX 0.355445 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46895.4 LOAD: AVG 0.329211 MAX 0.348436 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46895.4 LDB: =============== DONE WITH MIGRATION ================ 46895.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43534000 213.958 -91.7974 -343.564 -91.7974 181.818 -39.1878 -343.564 -39.1878 411.107 GPRESSURE: 43534000 179.484 37.8978 -293.268 -46.5695 387.341 -24.9114 -138.482 -3.44987 375.982 PRESSAVG: 43534000 -61.6112 -15.617 -33.29 -15.617 51.0464 -8.80888 -33.29 -8.80888 1.62637 GPRESSAVG: 43534000 -60.967 -15.7151 -31.7429 -16.0464 51.0103 -10.9996 -33.0679 -7.984 2.11458 TIMING: 43534000 CPU: 46895.7, 0.00966927/step Wall: 46895.7, 0.00966927/step, 17.3671 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43534000 1896.8985 10405.0163 6850.7604 72.7949 -81787.7697 936.7701 0.0000 0.0000 24562.5881 -37062.9413 312.1446 -61625.5294 -36892.3074 310.4755 268.9614 314.2691 351211.2809 -2.9795 -2.6140 PRESSURE: 43534500 -217.415 -144.863 -111.623 -144.863 -339.613 667.418 -111.623 667.418 -179.76 GPRESSURE: 43534500 -271.568 -8.69721 80.1701 96.3679 -297.031 634.976 -165.14 586.82 -180.967 PRESSAVG: 43534500 21.9533 8.22353 6.11925 8.22353 -7.49429 16.475 6.11925 16.475 -0.732602 GPRESSAVG: 43534500 21.2263 7.68072 7.0963 9.46119 -6.94002 16.1502 8.67588 15.7778 -0.92552 TIMING: 43534500 CPU: 46900.5, 0.00966479/step Wall: 46900.5, 0.00966479/step, 17.3577 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43534500 1906.1131 10516.9130 6867.2749 98.3932 -81510.8262 540.7523 0.0000 0.0000 24267.4047 -37313.9750 308.3933 -61581.3797 -37144.9190 309.7900 -245.5959 -249.8551 351463.8201 4.5755 4.4536 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 -30.6942 -151.99 -240.031 -151.99 40.4411 -234.146 -240.031 -234.146 92.6023 GPRESSURE: 43535000 39.1748 -139.812 -113.685 -160.896 89.5935 -135.954 -351.182 -198.403 -6.90498 PRESSAVG: 43535000 -29.2808 17.1505 -61.5421 17.1505 62.2326 24.6002 -61.5421 24.6002 13.01 GPRESSAVG: 43535000 -29.1492 16.0704 -62.4309 15.7287 64.2727 25.0167 -60.6691 24.9086 13.2596 TIMING: 43535000 CPU: 46905.4, 0.00974421/step Wall: 46905.4, 0.00974421/step, 17.499 hours remaining, 3945.199219 MB of memory 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 1906.1419 10425.7494 6938.0800 83.8716 -81597.6976 717.5002 0.0000 0.0000 24481.8806 -37044.4739 311.1189 -61526.3545 -36866.5599 309.4289 34.1164 40.6211 350072.5493 15.3206 16.1277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43535000 LDB: ============= START OF LOAD BALANCING ============== 46910.5 LDB: ============== END OF LOAD BALANCING =============== 46910.5 LDB: =============== DONE WITH MIGRATION ================ 46910.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46910.8 LDB: Largest compute 77 load 0.044286 is 13.5% of average load 0.328676 LDB: Average compute 0.012468 is 3.8% of average load 0.328676 LDB: TIME 46910.9 LOAD: AVG 0.328676 MAX 0.351599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46910.9 LOAD: AVG 0.328676 MAX 0.351599 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46910.9 LOAD: AVG 0.328676 MAX 0.347377 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46910.9 LDB: =============== DONE WITH MIGRATION ================ 46910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43535500 23.0312 -36.6761 183.841 -36.6761 -217.689 -185.754 183.841 -185.754 -70.9604 GPRESSURE: 43535500 93.6785 -44.0621 15.4724 -92.8047 -278.89 -355.917 302.511 -155.06 -31.7701 PRESSAVG: 43535500 15.3299 -11.2953 -62.2049 -11.2953 -8.0437 -60.7735 -62.2049 -60.7735 -2.20431 GPRESSAVG: 43535500 15.5787 -9.18373 -63.6243 -10.7076 -7.58578 -62.6366 -60.226 -61.3082 -1.39487 TIMING: 43535500 CPU: 46910.2, 0.00969665/step Wall: 46910.2, 0.00969665/step, 17.4122 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43535500 1895.4703 10319.3529 6895.0755 92.8756 -81613.7637 684.7089 0.0000 0.0000 24628.2569 -37098.0237 312.9791 -61726.2806 -36908.6603 309.9445 -88.5395 -72.3271 350161.5517 1.6939 2.1994 PRESSURE: 43536000 179.947 -260.815 205.993 -260.815 -590.943 -391.168 205.993 -391.168 -146.327 GPRESSURE: 43536000 122.645 -347.78 153.62 -180.931 -574.857 -307.692 82.5954 -163.913 -45.3364 PRESSAVG: 43536000 -99.7026 11.1384 41.2364 11.1384 39.2357 -6.75506 41.2364 -6.75506 -12.8699 GPRESSAVG: 43536000 -99.8202 12.4743 42.805 10.1173 39.0287 -6.01509 39.4983 -7.59106 -12.5554 TIMING: 43536000 CPU: 46915.1, 0.00971628/step Wall: 46915.1, 0.00971628/step, 17.4461 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43536000 1974.4405 10408.6639 6956.4372 89.5908 -82055.9260 893.3927 0.0000 0.0000 24493.0255 -37240.3754 311.2606 -61733.4009 -37054.0524 309.6267 -185.7746 -165.8492 350717.0736 -24.4456 -24.4490 PRESSURE: 43536500 396.468 -396.31 -212.174 -396.31 380.587 154.87 -212.174 154.87 167.976 GPRESSURE: 43536500 448.828 -311.295 -115.47 -388.482 337.284 193.677 -332.751 354.61 247.477 PRESSAVG: 43536500 -67.2848 -2.28145 -104.807 -2.28145 99.6985 6.68499 -104.807 6.68499 4.76357 GPRESSAVG: 43536500 -66.2172 -3.37664 -104.847 -1.60903 97.2707 6.23584 -105.677 5.5758 4.04803 TIMING: 43536500 CPU: 46919.9, 0.00957714/step Wall: 46919.9, 0.00957714/step, 17.1949 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43536500 1887.2272 10406.7607 7010.3201 87.7045 -81973.1736 1046.4134 0.0000 0.0000 24446.4956 -37088.2521 310.6692 -61534.7477 -36910.0439 310.4456 315.0101 344.5295 351127.2073 12.3924 11.7005 LDB: ============= START OF LOAD BALANCING ============== 46925.9 LDB: ============== END OF LOAD BALANCING =============== 46925.9 LDB: =============== DONE WITH MIGRATION ================ 46925.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46926.3 LDB: Largest compute 2464 load 0.043315 is 13.1% of average load 0.330158 LDB: Average compute 0.012430 is 3.8% of average load 0.330158 LDB: TIME 46926.3 LOAD: AVG 0.330158 MAX 0.366038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46926.3 LOAD: AVG 0.330158 MAX 0.366038 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46926.3 LOAD: AVG 0.330158 MAX 0.348568 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46926.3 LDB: =============== DONE WITH MIGRATION ================ 46926.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43537000 -327.605 17.3851 117.503 17.3851 -66.2183 170.209 117.503 170.209 -412.073 GPRESSURE: 43537000 -385.277 232.389 313.272 -49.3926 -5.78547 94.7369 94.3465 39.605 -325.991 PRESSAVG: 43537000 -40.4862 -33.4783 -35.0583 -33.4783 64.5941 8.55061 -35.0583 8.55061 -10.833 GPRESSAVG: 43537000 -41.7185 -32.9768 -34.9579 -34.9974 66.5669 9.73531 -36.1005 7.33444 -12.0967 TIMING: 43537000 CPU: 46924.7, 0.00971017/step Wall: 46924.7, 0.00971017/step, 17.4325 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43537000 1922.7307 10437.5412 6856.8933 76.9317 -81754.3380 918.3017 0.0000 0.0000 24238.5468 -37303.3926 308.0266 -61541.9394 -37119.9266 309.6148 -268.6320 -239.0180 352041.2009 4.4250 4.2505 PRESSURE: 43537500 -217.383 -162.492 231.355 -162.492 -7.49509 -118.84 231.355 -118.84 -124.686 GPRESSURE: 43537500 -144.725 -266.516 189.909 -276.334 18.8187 -42.8864 220.997 -154.896 -120.197 PRESSAVG: 43537500 -11.7005 -22.7915 25.8274 -22.7915 13.7958 -4.71765 25.8274 -4.71765 -11.9694 GPRESSAVG: 43537500 -11.0809 -24.796 26.2618 -20.9172 13.8235 -3.88343 24.23 -2.0973 -11.2571 TIMING: 43537500 CPU: 46929.5, 0.00965/step Wall: 46929.5, 0.00965/step, 17.3231 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43537500 1867.6673 10340.8622 6989.3018 99.0845 -81630.8976 688.5395 0.0000 0.0000 24620.0319 -37025.4105 312.8746 -61645.4424 -36848.4156 309.8208 -116.5215 -82.0341 350769.6631 -3.2913 -2.8381 PRESSURE: 43538000 1282.32 -44.5346 -44.9237 -44.5346 121.572 31.2603 -44.9237 31.2603 587.022 GPRESSURE: 43538000 1068.15 -45.3257 -111.933 -96.5962 270.239 98.7799 -1.71589 75.9523 680.198 PRESSAVG: 43538000 59.3845 -33.6238 -92.2336 -33.6238 -33.5778 -28.8342 -92.2336 -28.8342 5.05626 GPRESSAVG: 43538000 58.6181 -33.5987 -91.1678 -33.9354 -33.0482 -28.5791 -91.1052 -27.7285 7.0686 TIMING: 43538000 CPU: 46934.4, 0.00968777/step Wall: 46934.4, 0.00968777/step, 17.3895 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43538000 1906.9516 10413.6136 6877.5259 92.0322 -81504.9084 768.2012 0.0000 0.0000 24474.4752 -36972.1087 311.0248 -61446.5839 -36795.1450 310.1619 663.6370 672.8612 349470.2508 10.2876 10.8795 PRESSURE: 43538500 440.091 -201.657 -137.458 -201.657 223.615 191.89 -137.458 191.89 125.84 GPRESSURE: 43538500 401.361 -290.939 -179.721 -152.141 279.698 64.7564 -173.299 231.976 198.355 PRESSAVG: 43538500 -78.64 -22.7194 -36.2881 -22.7194 80.0944 -24.757 -36.2881 -24.757 4.87614 GPRESSAVG: 43538500 -79.3399 -22.5786 -39.3609 -23.919 80.0327 -24.8195 -33.7491 -24.0345 5.52315 TIMING: 43538500 CPU: 46939.2, 0.00967565/step Wall: 46939.2, 0.00967565/step, 17.3665 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43538500 1945.6465 10457.1849 6874.2441 99.2272 -81452.0970 639.0506 0.0000 0.0000 24458.3991 -36978.3445 310.8205 -61436.7436 -36798.8695 311.0410 263.1823 293.1379 350352.9429 2.1102 2.0720 LDB: ============= START OF LOAD BALANCING ============== 46941.4 LDB: ============== END OF LOAD BALANCING =============== 46941.4 LDB: =============== DONE WITH MIGRATION ================ 46941.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46941.8 LDB: Largest compute 77 load 0.043232 is 13.1% of average load 0.329882 LDB: Average compute 0.012474 is 3.8% of average load 0.329882 LDB: TIME 46941.8 LOAD: AVG 0.329882 MAX 0.353249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46941.8 LOAD: AVG 0.329882 MAX 0.353249 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46941.8 LOAD: AVG 0.329882 MAX 0.349322 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46941.8 LDB: =============== DONE WITH MIGRATION ================ 46941.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43539000 -788.762 102.401 -128.578 102.401 -238.429 242.837 -128.578 242.837 -274.05 GPRESSURE: 43539000 -706.665 122.116 -182.229 -234.228 -298.832 232.833 145.24 206.86 -263.819 PRESSAVG: 43539000 -4.57584 3.10586 -15.6383 3.10586 79.4017 -19.2355 -15.6383 -19.2355 -10.9028 GPRESSAVG: 43539000 -3.24371 2.34189 -15.6704 1.71744 80.186 -19.2553 -15.6959 -19.9477 -11.0281 TIMING: 43539000 CPU: 46944.1, 0.00966964/step Wall: 46944.1, 0.00966964/step, 17.3543 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43539000 1958.8476 10352.9033 6900.9133 95.0498 -81253.2473 495.9035 0.0000 0.0000 24656.5353 -36793.0945 313.3385 -61449.6298 -36601.0890 311.0189 -433.7467 -423.1057 351238.2602 21.3077 21.9714 PRESSURE: 43539500 -289.464 62.7627 -176.173 62.7627 30.557 -1.7046 -176.173 -1.7046 210.67 GPRESSURE: 43539500 -388.588 28.1414 -142.461 -158.058 141.931 11.2754 -17.8111 73.5189 206.747 PRESSAVG: 43539500 -15.0714 -57.0378 12.632 -57.0378 34.6485 30.1961 12.632 30.1961 -13.7093 GPRESSAVG: 43539500 -15.2703 -55.5634 12.8178 -57.6004 35.7699 30.6891 13.8003 30.0662 -13.4196 TIMING: 43539500 CPU: 46948.9, 0.009673/step Wall: 46948.9, 0.009673/step, 17.359 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43539500 1971.5303 10461.2859 6836.7673 94.6428 -81354.1471 753.4930 0.0000 0.0000 24597.8012 -36638.6266 312.5921 -61236.4278 -36460.5053 311.0932 -16.0789 -13.3032 350843.4721 1.9559 2.3600 PRESSURE: 43540000 -329.702 65.9034 79.1279 65.9034 -531.175 -343.115 79.1279 -343.115 -2.79024 GPRESSURE: 43540000 -313.704 -99.0721 125.171 -2.81159 -594.73 -269.017 47.3853 -364.488 79.5103 PRESSAVG: 43540000 18.5347 -36.7107 22.0449 -36.7107 -27.7299 -2.12497 22.0449 -2.12497 3.37047 GPRESSAVG: 43540000 18.9598 -36.9082 21.8016 -34.831 -27.5554 -3.47656 21.0849 -1.06408 4.38962 TIMING: 43540000 CPU: 46953.8, 0.00970245/step Wall: 46953.8, 0.00970245/step, 17.4105 hours remaining, 3945.199219 MB of memory 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 1952.7035 10490.9799 6953.6582 95.6571 -81174.2482 556.8957 0.0000 0.0000 24512.8238 -36611.5300 311.5122 -61124.3538 -36439.0562 312.0057 -287.8890 -276.3078 351438.9449 -1.9416 -1.4020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43540000 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 LDB: ============= START OF LOAD BALANCING ============== 46956.9 LDB: ============== END OF LOAD BALANCING =============== 46956.9 LDB: =============== DONE WITH MIGRATION ================ 46956.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46957.3 LDB: Largest compute 2465 load 0.042114 is 12.8% of average load 0.328811 LDB: Average compute 0.012461 is 3.8% of average load 0.328811 LDB: TIME 46957.3 LOAD: AVG 0.328811 MAX 0.353751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46957.3 LOAD: AVG 0.328811 MAX 0.353751 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46957.3 LOAD: AVG 0.328811 MAX 0.34838 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46957.3 LDB: =============== DONE WITH MIGRATION ================ 46957.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43540500 633.665 -311.315 -301.361 -311.315 -57.9365 145.535 -301.361 145.535 703.671 GPRESSURE: 43540500 775.315 -170.294 -340.325 -248.449 -76.1926 23.1063 -232.328 213.677 688.077 PRESSAVG: 43540500 16.2413 -20.6561 -54.6696 -20.6561 -4.61658 -8.00873 -54.6696 -8.00873 5.35026 GPRESSAVG: 43540500 16.1091 -21.4775 -53.7953 -20.4401 -3.76553 -8.32139 -56.0548 -8.7491 7.1239 TIMING: 43540500 CPU: 46958.6, 0.0096778/step Wall: 46958.6, 0.0096778/step, 17.3649 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43540500 1909.0875 10370.4363 6934.0579 93.1923 -81549.4567 785.6919 0.0000 0.0000 24444.8573 -37012.1333 310.6484 -61456.9907 -36833.6771 311.2306 426.4667 462.4000 349583.9043 5.6583 6.4892 PRESSURE: 43541000 821.89 -57.6355 152.271 -57.6355 398.056 -437.678 152.271 -437.678 382.008 GPRESSURE: 43541000 871.821 -12.4268 32.4804 -118.943 438.422 -320.21 108.977 -237.083 337.614 PRESSAVG: 43541000 5.84047 -34.5213 -41.694 -34.5213 26.4365 -15.186 -41.694 -15.186 11.8814 GPRESSAVG: 43541000 5.03406 -32.6577 -42.4893 -36.1936 26.5458 -14.1907 -40.869 -15.3776 11.4175 TIMING: 43541000 CPU: 46963.4, 0.00954375/step Wall: 46963.4, 0.00954375/step, 17.1231 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43541000 1950.1231 10397.8563 6891.4441 80.7742 -81673.9985 854.6468 0.0000 0.0000 24338.4666 -37160.6875 309.2964 -61499.1541 -36988.7478 309.4573 533.9850 549.2856 350322.6023 14.7194 14.3324 PRESSURE: 43541500 -112.316 -26.5634 -334.661 -26.5634 -222.138 -84.2328 -334.661 -84.2328 -214.155 GPRESSURE: 43541500 -79.4591 -35.3526 -327.787 -74.3445 -186.896 -0.256199 -310.811 68.4433 -213.136 PRESSAVG: 43541500 -6.33487 -13.8704 39.5419 -13.8704 -7.10203 24.5438 39.5419 24.5438 -25.9736 GPRESSAVG: 43541500 -5.49394 -14.3592 38.0512 -13.2221 -7.15855 24.8699 37.246 23.1663 -26.4397 TIMING: 43541500 CPU: 46968.2, 0.00960254/step Wall: 46968.2, 0.00960254/step, 17.2272 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43541500 1880.1772 10404.9832 6920.6906 93.6302 -81577.1929 688.1213 0.0000 0.0000 24645.5458 -36944.0446 313.1988 -61589.5904 -36763.4832 310.3465 -182.8695 -159.8306 350757.2434 -13.1368 -13.0307 LDB: ============= START OF LOAD BALANCING ============== 46972.3 LDB: ============== END OF LOAD BALANCING =============== 46972.3 LDB: =============== DONE WITH MIGRATION ================ 46972.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46972.7 LDB: Largest compute 2464 load 0.042731 is 13.0% of average load 0.328787 LDB: Average compute 0.012441 is 3.8% of average load 0.328787 LDB: TIME 46972.7 LOAD: AVG 0.328787 MAX 0.349016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46972.7 LOAD: AVG 0.328787 MAX 0.349016 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46972.7 LOAD: AVG 0.328787 MAX 0.347071 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46972.7 LDB: =============== DONE WITH MIGRATION ================ 46972.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43542000 187.888 234.284 128.373 234.284 223.501 196.416 128.373 196.416 462.324 GPRESSURE: 43542000 163.808 210.288 160.362 179.084 301.168 175.276 127.385 189.883 484.732 PRESSAVG: 43542000 -26.7762 29.5901 11.2903 29.5901 23.2663 32.294 11.2903 32.294 -13.6949 GPRESSAVG: 43542000 -29.4157 27.4928 10.5101 28.3209 22.7218 33.7333 11.5547 34.7395 -13.6569 TIMING: 43542000 CPU: 46973, 0.0096552/step Wall: 46973, 0.0096552/step, 17.3204 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43542000 1903.9335 10426.3784 6890.9340 104.7696 -81610.3728 792.5959 0.0000 0.0000 24533.3621 -36958.3992 311.7732 -61491.7613 -36784.4437 310.7489 291.2378 316.5691 349122.8546 -5.7349 -6.7836 PRESSURE: 43542500 165.3 35.9102 24.382 35.9102 430.103 -199.959 24.382 -199.959 -54.0129 GPRESSURE: 43542500 145.051 -28.3028 12.7538 -32.1717 416.661 -174.039 -91.9538 -224.635 71.2079 PRESSAVG: 43542500 -8.15922 11.8011 -15.4605 11.8011 59.4743 46.8694 -15.4605 46.8694 23.6467 GPRESSAVG: 43542500 -9.11921 9.8811 -15.0612 12.9077 59.3427 47.4316 -16.2957 45.251 23.4165 TIMING: 43542500 CPU: 46977.8, 0.00959308/step Wall: 46977.8, 0.00959308/step, 17.2076 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43542500 1949.1721 10345.7253 6985.8373 92.8712 -81391.7226 600.8878 0.0000 0.0000 24310.0919 -37107.1370 308.9358 -61417.2289 -36921.4058 310.5422 180.4632 210.9732 350659.6365 24.9873 24.5467 PRESSURE: 43543000 18.9386 223.597 -135.19 223.597 -108.528 101.843 -135.19 101.843 27.1005 GPRESSURE: 43543000 89.9371 44.4305 -265.418 161.232 -63.6212 212.344 -210.28 102.178 -56.2513 PRESSAVG: 43543000 -29.8444 -28.4032 1.00269 -28.4032 21.0334 -33.393 1.00269 -33.393 -16.633 GPRESSAVG: 43543000 -29.6846 -30.0977 0.383726 -28.5056 21.4109 -36.4854 0.275754 -34.0242 -16.4538 TIMING: 43543000 CPU: 46982.6, 0.00964882/step Wall: 46982.6, 0.00964882/step, 17.3062 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43543000 1944.1710 10427.0601 6880.8395 96.7419 -81364.1465 662.0049 0.0000 0.0000 24441.3051 -36912.0239 310.6033 -61353.3290 -36738.1707 310.1653 -20.8298 -9.9785 350767.4891 -8.4814 -8.2425 LDB: ============= START OF LOAD BALANCING ============== 46987.7 LDB: ============== END OF LOAD BALANCING =============== 46987.7 LDB: =============== DONE WITH MIGRATION ================ 46987.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46988.1 LDB: Largest compute 2558 load 0.041530 is 12.6% of average load 0.328344 LDB: Average compute 0.012428 is 3.8% of average load 0.328344 LDB: TIME 46988.1 LOAD: AVG 0.328344 MAX 0.351514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 46988.1 LOAD: AVG 0.328344 MAX 0.351514 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 46988.1 LOAD: AVG 0.328344 MAX 0.347545 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 46988.1 LDB: =============== DONE WITH MIGRATION ================ 46988.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43543500 232.453 107.492 -84.2108 107.492 -223.195 271.438 -84.2108 271.438 -279.077 GPRESSURE: 43543500 208.991 106.297 -145.369 31.3766 -107.12 284.862 -60.6725 480.439 -252.398 PRESSAVG: 43543500 6.90248 -3.25461 -2.72474 -3.25461 11.2299 52.2653 -2.72474 52.2653 0.86686 GPRESSAVG: 43543500 5.00103 -1.00847 -2.46895 -2.09488 10.4146 53.725 -3.39485 51.6421 -0.0885199 TIMING: 43543500 CPU: 46987.4, 0.00962863/step Wall: 46987.4, 0.00962863/step, 17.2687 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43543500 1933.0814 10446.9810 6957.5566 86.1156 -81427.5170 664.6760 0.0000 0.0000 24363.2152 -36975.8912 309.6109 -61339.1064 -36794.0260 309.7610 -89.9393 -50.1758 350717.2278 6.3331 5.1091 PRESSURE: 43544000 214.584 -300.236 299.147 -300.236 -55.9139 113.976 299.147 113.976 138.374 GPRESSURE: 43544000 204.274 -270.58 390.859 -237.225 -0.23881 209.715 114.994 -200.911 134.145 PRESSAVG: 43544000 -10.3294 -17.4194 -62.1554 -17.4194 -31.3529 62.1495 -62.1554 62.1495 -10.5663 GPRESSAVG: 43544000 -9.59435 -18.3103 -61.1373 -16.0063 -31.9729 63.2446 -64.6991 58.0986 -9.09849 TIMING: 43544000 CPU: 46992.2, 0.00957394/step Wall: 46992.2, 0.00957394/step, 17.1693 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43544000 1925.8397 10492.2000 6926.9065 104.7184 -81462.3985 814.0773 0.0000 0.0000 24374.4979 -36824.1588 309.7543 -61198.6567 -36656.5153 310.7512 99.0147 112.7269 350595.4166 -17.4162 -16.8886 PRESSURE: 43544500 -111.86 -204.455 170.244 -204.455 -184.157 100.004 170.244 100.004 -517.69 GPRESSURE: 43544500 -280.31 -133.044 79.9217 -326.852 -12.677 157.512 -73.2647 -125.74 -457.341 PRESSAVG: 43544500 32.7662 -16.6913 -19.9985 -16.6913 34.6971 35.9672 -19.9985 35.9672 -1.05996 GPRESSAVG: 43544500 32.24 -15.9523 -20.9151 -16.6901 36.6963 37.465 -19.3709 37.3928 -0.261351 TIMING: 43544500 CPU: 46997, 0.00958496/step Wall: 46997, 0.00958496/step, 17.1877 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43544500 1914.9333 10386.1966 6929.2579 85.2119 -81213.5379 541.6597 0.0000 0.0000 24478.6892 -36877.5892 311.0784 -61356.2784 -36703.7710 310.9234 -271.2356 -250.1092 349690.0359 22.1344 22.8916 LDB: ============= START OF LOAD BALANCING ============== 47003 LDB: ============== END OF LOAD BALANCING =============== 47003 LDB: =============== DONE WITH MIGRATION ================ 47003 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47003.4 LDB: Largest compute 254 load 0.043469 is 13.1% of average load 0.330619 LDB: Average compute 0.012460 is 3.8% of average load 0.330619 LDB: TIME 47003.4 LOAD: AVG 0.330619 MAX 0.355784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47003.4 LOAD: AVG 0.330619 MAX 0.355784 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47003.4 LOAD: AVG 0.330619 MAX 0.350204 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47003.4 LDB: =============== DONE WITH MIGRATION ================ 47003.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43545000 -121.856 -26.6941 -223.804 -26.6941 -85.6514 -29.4504 -223.804 -29.4504 99.5484 GPRESSURE: 43545000 -88.0752 167.656 -255.976 52.2118 -73.6322 97.8938 -132.448 -64.4419 121.326 PRESSAVG: 43545000 5.40702 10.7556 34.0801 10.7556 -21.67 31.7768 34.0801 31.7768 7.23529 GPRESSAVG: 43545000 6.83751 12.3714 33.1145 11.3021 -23.4076 31.0741 34.2557 31.0081 7.30027 TIMING: 43545000 CPU: 47001.8, 0.00965898/step Wall: 47001.8, 0.00965898/step, 17.3191 hours remaining, 3945.199219 MB of memory 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 1895.4443 10419.3208 6894.6557 82.1825 -81397.8184 712.1843 0.0000 0.0000 24461.2060 -36932.8247 310.8562 -61394.0308 -36757.9546 310.1973 -35.9865 -13.4604 351146.9085 -3.0092 -3.0899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43545000 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: 43545500 383.265 15.9142 64.5005 15.9142 236.71 423.209 64.5005 423.209 209.632 GPRESSURE: 43545500 271.646 90.7607 95.3743 -20.4231 395.801 249.453 151.988 344.145 252.794 PRESSAVG: 43545500 -14.2667 4.68941 9.53134 4.68941 -10.681 7.7845 9.53134 7.7845 -7.03676 GPRESSAVG: 43545500 -16.3029 4.20759 9.42779 3.66182 -9.75453 7.32041 9.37613 7.09539 -7.00447 TIMING: 43545500 CPU: 47006.7, 0.00968986/step Wall: 47006.7, 0.00968986/step, 17.3731 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43545500 1916.0906 10400.3144 6877.5954 92.1032 -81733.4266 952.4620 0.0000 0.0000 24570.3966 -36924.4645 312.2438 -61494.8611 -36741.9572 309.9482 276.5358 306.7469 351130.3763 -10.6615 -11.0206 PRESSURE: 43546000 310.291 234.845 -379.45 234.845 -90.2397 56.6434 -379.45 56.6434 88.999 GPRESSURE: 43546000 224.099 270.394 -175.935 149.169 -52.4526 -46.6115 -340.789 160.007 139.414 PRESSAVG: 43546000 -111.704 22.2878 6.46248 22.2878 77.0754 32.204 6.46248 32.204 4.87059 GPRESSAVG: 43546000 -110.088 21.4803 5.3496 21.6301 75.9081 32.7953 5.96796 31.3295 4.82535 TIMING: 43546000 CPU: 47011.5, 0.00965463/step Wall: 47011.5, 0.00965463/step, 17.3086 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43546000 1919.9083 10340.5704 6810.7446 88.2348 -81564.3634 671.1197 0.0000 0.0000 24621.8788 -37111.9067 312.8980 -61733.7856 -36921.8877 309.8157 103.0167 103.6870 350582.0481 -9.9194 -9.7850 PRESSURE: 43546500 37.0699 166.518 268.728 166.518 -409.623 17.2978 268.728 17.2978 -61.3246 GPRESSURE: 43546500 12.4209 47.1255 277.037 -17.632 -507.822 97.6302 160.405 -21.355 99.1178 PRESSAVG: 43546500 -63.4454 15.9697 -81.2219 15.9697 61.1418 89.9414 -81.2219 89.9414 12.4614 GPRESSAVG: 43546500 -63.719 13.7519 -80.1149 14.2299 60.0471 91.7296 -82.1414 89.9228 13.1775 TIMING: 43546500 CPU: 47016.3, 0.009681/step Wall: 47016.3, 0.009681/step, 17.3545 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43546500 1875.3860 10384.8823 6889.5208 92.4119 -81531.2496 637.3640 0.0000 0.0000 24556.4628 -37095.2217 312.0667 -61651.6845 -36914.1882 310.9294 -144.6259 -132.0943 350728.6604 3.3859 3.1685 LDB: ============= START OF LOAD BALANCING ============== 47018.5 LDB: ============== END OF LOAD BALANCING =============== 47018.5 LDB: =============== DONE WITH MIGRATION ================ 47018.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47018.9 LDB: Largest compute 2465 load 0.043108 is 13.1% of average load 0.329086 LDB: Average compute 0.012423 is 3.8% of average load 0.329086 LDB: TIME 47018.9 LOAD: AVG 0.329086 MAX 0.351833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47018.9 LOAD: AVG 0.329086 MAX 0.351833 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47018.9 LOAD: AVG 0.329086 MAX 0.348282 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47018.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47018.9 PRESSURE: 43547000 -58.2061 -60.6012 -37.6102 -60.6012 619.181 173.893 -37.6102 173.893 -205.701 GPRESSURE: 43547000 -30.9844 -105.779 63.4107 -135.616 503.283 -11.1413 130.614 147.636 -79.7791 PRESSAVG: 43547000 -7.34015 -40.8005 -46.0014 -40.8005 -11.5787 34.8117 -46.0014 34.8117 -17.028 GPRESSAVG: 43547000 -6.06866 -40.6035 -45.5675 -40.4964 -12.2634 33.4754 -46.6695 35.116 -16.8777 TIMING: 43547000 CPU: 47021.2, 0.00965612/step Wall: 47021.2, 0.00965612/step, 17.3086 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43547000 1891.2676 10452.7538 6872.0072 92.6951 -81413.9555 785.5465 0.0000 0.0000 24266.2096 -37053.4757 308.3781 -61319.6853 -36876.2734 309.9598 118.4247 130.8399 352287.0288 -11.9823 -11.7366 PRESSURE: 43547500 372.944 -161 -94.9996 -161 -659.182 151.758 -94.9996 151.758 -293.28 GPRESSURE: 43547500 349.734 -153.723 -148.637 -350.982 -530.045 185.558 41.1332 80.8338 -312.369 PRESSAVG: 43547500 0.361425 -28.5479 -67.4895 -28.5479 -9.18308 -11.4742 -67.4895 -11.4742 -7.58487 GPRESSAVG: 43547500 -0.885793 -28.1732 -66.7116 -28.3188 -7.5355 -13.0123 -67.4771 -9.42982 -8.405 TIMING: 43547500 CPU: 47026, 0.00960638/step Wall: 47026, 0.00960638/step, 17.2181 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43547500 1881.8436 10476.7553 6880.3024 77.0744 -81476.8393 769.1169 0.0000 0.0000 24488.4861 -36903.2607 311.2029 -61391.7468 -36720.8784 309.1861 -193.1729 -164.2266 351692.8279 -5.4688 -5.6088 PRESSURE: 43548000 0.331088 -68.9387 -22.4928 -68.9387 45.0382 -255.793 -22.4928 -255.793 -0.305085 GPRESSURE: 43548000 104.402 166.947 67.2308 -207.255 95.8227 -208.956 112.261 -198.607 -150.747 PRESSAVG: 43548000 -36.6278 59.4984 -16.3971 59.4984 62.0768 48.5497 -16.3971 48.5497 -12.4873 GPRESSAVG: 43548000 -36.0822 59.2552 -16.5349 60.5464 61.8258 49.6303 -16.0702 46.7961 -13.1627 TIMING: 43548000 CPU: 47030.8, 0.00958298/step Wall: 47030.8, 0.00958298/step, 17.1748 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43548000 1898.4627 10469.1358 6899.6733 97.6611 -81431.8083 694.0946 0.0000 0.0000 24280.8477 -37091.9331 308.5642 -61372.7808 -36919.6695 310.0316 15.0214 16.4927 350919.4794 4.3206 4.1936 LDB: ============= START OF LOAD BALANCING ============== 47033.9 LDB: ============== END OF LOAD BALANCING =============== 47033.9 LDB: =============== DONE WITH MIGRATION ================ 47033.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47034.3 LDB: Largest compute 2465 load 0.043706 is 13.3% of average load 0.329176 LDB: Average compute 0.012448 is 3.8% of average load 0.329176 LDB: TIME 47034.3 LOAD: AVG 0.329176 MAX 0.371312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47034.3 LOAD: AVG 0.329176 MAX 0.371312 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47034.3 LOAD: AVG 0.329176 MAX 0.348752 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47034.3 LDB: =============== DONE WITH MIGRATION ================ 47034.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43548500 -146.561 -145.38 135.264 -145.38 185.694 12.8488 135.264 12.8488 72.2265 GPRESSURE: 43548500 -98.4088 -117.233 79.8524 -159.008 207.047 81.6761 211.153 180.072 11.7967 PRESSAVG: 43548500 -25.5048 -6.18743 41.1678 -6.18743 21.5091 -19.387 41.1678 -19.387 -12.0895 GPRESSAVG: 43548500 -25.3063 -7.26483 40.6099 -6.76079 21.6741 -18.677 40.3846 -18.7971 -11.8426 TIMING: 43548500 CPU: 47035.6, 0.00968947/step Wall: 47035.6, 0.00968947/step, 17.3643 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43548500 1872.8335 10341.3422 6798.8826 108.9349 -81120.1478 615.5158 0.0000 0.0000 24307.4606 -37075.1782 308.9024 -61382.6388 -36900.9727 309.9663 37.1198 40.1451 351718.7774 -5.3617 -5.1583 PRESSURE: 43549000 289.491 -147.563 15.1198 -147.563 421.248 126.778 15.1198 126.778 -336.534 GPRESSURE: 43549000 174.724 -32.6332 70.8248 -264.162 460.804 130.106 -28.2068 229.289 -251.344 PRESSAVG: 43549000 6.31576 -7.08383 91.705 -7.08383 -38.5792 15.6093 91.705 15.6093 -11.0919 GPRESSAVG: 43549000 7.68072 -8.04146 93.7562 -8.29477 -39.5516 16.972 90.7217 15.0376 -9.5346 TIMING: 43549000 CPU: 47040.4, 0.00965485/step Wall: 47040.4, 0.00965485/step, 17.301 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43549000 1920.4395 10442.5151 6884.7818 94.4549 -81812.4669 926.0626 0.0000 0.0000 24513.4186 -37030.7945 311.5197 -61544.2131 -36855.0074 309.5683 124.7352 128.0613 350555.5622 -14.4518 -13.8018 PRESSURE: 43549500 488.65 178.382 46.2698 178.382 184.339 274.511 46.2698 274.511 631.389 GPRESSURE: 43549500 528.389 92.7869 61.9812 125.645 362.625 231.544 -68.4947 158.044 526.423 PRESSAVG: 43549500 77.903 -12.7904 48.6833 -12.7904 -31.8795 107.171 48.6833 107.171 34.4984 GPRESSAVG: 43549500 78.2651 -12.0871 47.5562 -11.3544 -31.3359 106.67 50.5345 106.213 33.4948 TIMING: 43549500 CPU: 47045.3, 0.00964506/step Wall: 47045.3, 0.00964506/step, 17.2821 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43549500 1919.8400 10361.0864 6853.3350 96.5047 -81616.2982 814.6614 0.0000 0.0000 24389.0355 -37181.8352 309.9390 -61570.8707 -36991.9879 309.9827 434.7927 472.4792 350038.7676 26.8407 26.8080 LDB: ============= START OF LOAD BALANCING ============== 47049.4 LDB: ============== END OF LOAD BALANCING =============== 47049.4 LDB: =============== DONE WITH MIGRATION ================ 47049.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47049.8 LDB: Largest compute 91 load 0.040533 is 12.3% of average load 0.328630 LDB: Average compute 0.012436 is 3.8% of average load 0.328630 LDB: TIME 47049.8 LOAD: AVG 0.32863 MAX 0.351898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47049.8 LOAD: AVG 0.32863 MAX 0.351898 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47049.8 LOAD: AVG 0.32863 MAX 0.347533 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47049.8 LDB: =============== DONE WITH MIGRATION ================ 47049.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43550000 -22.29 -48.9887 -141.721 -48.9887 220.495 -162.753 -141.721 -162.753 78.26 GPRESSURE: 43550000 -1.18518 -219.627 -69.6734 -12.8008 204.87 -216.218 -299.328 -267.068 63.4034 PRESSAVG: 43550000 34.7593 28.1698 43.4331 28.1698 -48.4229 39.803 43.4331 39.803 7.1657 GPRESSAVG: 43550000 34.8202 28.1266 43.0833 28.913 -48.3164 39.252 40.1946 40.8492 7.17577 TIMING: 43550000 CPU: 47050.1, 0.00968596/step Wall: 47050.1, 0.00968596/step, 17.354 hours remaining, 3945.199219 MB of memory 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 1911.1346 10487.3375 6850.1970 82.6919 -81530.3596 793.2411 0.0000 0.0000 24300.3960 -37105.3614 308.8126 -61405.7574 -36922.3471 309.5530 92.1549 89.0294 351284.2149 -2.1660 -2.1068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43550000 WRITING COORDINATES TO DCD FILE AT STEP 43550000 WRITING COORDINATES TO RESTART FILE AT STEP 43550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43550500 -512.669 -315.545 -52.5266 -315.545 -195.147 12.648 -52.5266 12.648 123.651 GPRESSURE: 43550500 -359.675 -187.203 87.4193 -55.8702 -275.807 29.9496 108.576 -86.1781 105.142 PRESSAVG: 43550500 -28.1999 -10.4668 -50.0775 -10.4668 -11.8859 38.0625 -50.0775 38.0625 -39.5118 GPRESSAVG: 43550500 -27.6344 -11.1015 -49.4134 -10.6363 -12.0069 37.2775 -50.9253 36.5179 -39.8845 TIMING: 43550500 CPU: 47055, 0.00969884/step Wall: 47055, 0.00969884/step, 17.3757 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43550500 1914.4423 10444.5190 6873.2175 105.3147 -81287.2180 553.1194 0.0000 0.0000 24342.7807 -37053.8244 309.3512 -61396.6051 -36873.7098 309.4114 -194.7219 -176.7799 353046.0872 -26.5325 -26.5086 PRESSURE: 43551000 -168.427 -150.931 -255.087 -150.931 -228.373 183.446 -255.087 183.446 -291.049 GPRESSURE: 43551000 -307.658 -221.866 -215.472 -157.257 -225.948 220.628 -278.427 186.391 -178.72 PRESSAVG: 43551000 3.67828 37.9955 16.4663 37.9955 32.9011 57.7498 16.4663 57.7498 9.79896 GPRESSAVG: 43551000 3.48865 37.8458 16.8409 35.8235 32.3513 58.4771 15.4999 56.2031 8.78036 TIMING: 43551000 CPU: 47059.8, 0.00965736/step Wall: 47059.8, 0.00965736/step, 17.3001 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43551000 1889.8614 10407.4357 6863.3919 91.2733 -81459.1224 685.7825 0.0000 0.0000 24400.9812 -37120.3963 310.0908 -61521.3776 -36948.7823 308.9223 -229.2830 -237.4419 350665.0201 15.4594 14.8734 LDB: ============= START OF LOAD BALANCING ============== 47064.9 LDB: ============== END OF LOAD BALANCING =============== 47064.9 LDB: =============== DONE WITH MIGRATION ================ 47064.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47065.2 LDB: Largest compute 77 load 0.040704 is 12.4% of average load 0.328225 LDB: Average compute 0.012395 is 3.8% of average load 0.328225 LDB: TIME 47065.2 LOAD: AVG 0.328225 MAX 0.356966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47065.3 LOAD: AVG 0.328225 MAX 0.356966 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47065.3 LOAD: AVG 0.328225 MAX 0.346833 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47065.3 LDB: =============== DONE WITH MIGRATION ================ 47065.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43551500 -436.342 4.28544 103.632 4.28544 -192.944 107.483 103.632 107.483 171.256 GPRESSURE: 43551500 -488.772 -58.7336 162.598 -11.4056 -90.6711 80.0924 60.6575 12.8686 242.994 PRESSAVG: 43551500 36.5198 -8.47868 -30.7767 -8.47868 -19.6796 22.06 -30.7767 22.06 -0.488453 GPRESSAVG: 43551500 36.6365 -10.1135 -29.4888 -7.12663 -20.6878 21.7186 -31.5258 22.8706 0.10339 TIMING: 43551500 CPU: 47064.6, 0.00963309/step Wall: 47064.6, 0.00963309/step, 17.2553 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43551500 1922.2804 10501.1541 6875.6578 94.0450 -81571.9056 823.4101 0.0000 0.0000 24377.7163 -36977.6419 309.7952 -61355.3582 -36802.4497 309.7453 -152.6767 -112.1498 351002.1105 5.4506 5.3507 PRESSURE: 43552000 -312.514 99.8797 27.1333 99.8797 239.315 116.784 27.1333 116.784 499.056 GPRESSURE: 43552000 -140.315 29.1836 143.61 -139.857 142.651 25.4081 71.4444 134.147 513.13 PRESSAVG: 43552000 36.9118 -40.5341 33.2923 -40.5341 3.85377 -13.0627 33.2923 -13.0627 -6.85181 GPRESSAVG: 43552000 36.7607 -41.8796 32.1244 -40.9978 2.36365 -12.0919 31.1609 -12.7901 -7.01693 TIMING: 43552000 CPU: 47069.5, 0.00977494/step Wall: 47069.5, 0.00977494/step, 17.508 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43552000 1855.2408 10544.3771 6821.4736 86.3188 -81483.4838 731.9447 0.0000 0.0000 24383.4935 -37060.6352 309.8686 -61444.1288 -36883.5441 310.3102 141.9522 171.8220 351491.2897 11.3046 10.7025 PRESSURE: 43552500 119.845 -222.951 97.2277 -222.951 480.032 -12.4951 97.2277 -12.4951 -540.068 GPRESSURE: 43552500 261.979 -399.686 31.5854 -161.433 465.732 -47.5453 61.5962 6.42447 -614.884 PRESSAVG: 43552500 -3.85713 -22.0188 -29.2254 -22.0188 -0.0769135 20.9896 -29.2254 20.9896 -0.922334 GPRESSAVG: 43552500 -4.49038 -20.372 -27.6855 -21.8633 -0.352317 22.8935 -28.1285 22.2959 -1.24462 TIMING: 43552500 CPU: 47074.4, 0.00977958/step Wall: 47074.4, 0.00977958/step, 17.515 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43552500 1949.8528 10627.1637 6908.4443 88.5123 -81472.6298 727.3161 0.0000 0.0000 24342.2023 -36829.1382 309.3439 -61171.3406 -36659.1215 310.4963 19.9364 37.6094 350508.5065 -1.6188 -2.0291 LDB: ============= START OF LOAD BALANCING ============== 47080.5 LDB: ============== END OF LOAD BALANCING =============== 47080.5 LDB: =============== DONE WITH MIGRATION ================ 47080.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47080.9 LDB: Largest compute 2651 load 0.041527 is 12.6% of average load 0.328479 LDB: Average compute 0.012447 is 3.8% of average load 0.328479 LDB: TIME 47080.9 LOAD: AVG 0.328479 MAX 0.360553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47080.9 LOAD: AVG 0.328479 MAX 0.360553 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47080.9 LOAD: AVG 0.328479 MAX 0.347996 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47080.9 LDB: =============== DONE WITH MIGRATION ================ 47080.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43553000 -173.068 -242.509 213.282 -242.509 318.159 -238.287 213.282 -238.287 -114.196 GPRESSURE: 43553000 -107.875 -179.992 300.181 -272.807 341.495 -163.775 108.206 -231.111 -72.6666 PRESSAVG: 43553000 29.7798 -41.5687 -5.17185 -41.5687 -15.5782 -9.86032 -5.17185 -9.86032 -11.1846 GPRESSAVG: 43553000 29.2486 -44.1641 -6.30408 -41.7365 -14.3412 -9.5745 -4.69301 -9.41389 -11.3917 TIMING: 43553000 CPU: 47079.3, 0.00975634/step Wall: 47079.3, 0.00975634/step, 17.472 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43553000 1917.8137 10475.5784 6869.4014 99.0238 -81446.1082 758.0280 0.0000 0.0000 24344.7673 -36981.4957 309.3765 -61326.2630 -36797.9720 310.7710 10.2983 53.6513 350352.8598 1.0057 1.1719 PRESSURE: 43553500 -107.923 -256.179 -50.4094 -256.179 661.475 -120.64 -50.4094 -120.64 272.875 GPRESSURE: 43553500 80.2188 -118.825 -221.343 -30.9832 537.563 -101.784 50.4622 -93.0303 273.485 PRESSAVG: 43553500 70.4426 -59.9336 -2.10484 -59.9336 19.6624 1.77759 -2.10484 1.77759 -30.6294 GPRESSAVG: 43553500 71.0164 -57.4391 -2.53897 -60.8137 20.407 1.30068 -5.18518 0.326857 -32.0214 TIMING: 43553500 CPU: 47084.1, 0.00965191/step Wall: 47084.1, 0.00965191/step, 17.2836 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43553500 1884.3051 10389.2889 6879.6955 91.1590 -81458.6680 738.5452 0.0000 0.0000 24396.4131 -37079.2613 310.0328 -61475.6744 -36905.3106 310.2792 275.4756 297.0891 350362.6075 19.8252 19.8007 PRESSURE: 43554000 312.204 -185.538 19.0875 -185.538 147.604 270.425 19.0875 270.425 -35.976 GPRESSURE: 43554000 453.612 -98.492 -37.433 -80.4843 17.8767 97.4036 174.751 148.738 29.5106 PRESSAVG: 43554000 -38.4773 -34.0663 -61.0085 -34.0663 44.2932 2.04571 -61.0085 2.04571 4.95914 GPRESSAVG: 43554000 -37.8003 -34.8568 -62.9903 -36.1031 43.9489 2.47681 -61.5131 2.80411 7.3792 TIMING: 43554000 CPU: 47088.9, 0.00964042/step Wall: 47088.9, 0.00964042/step, 17.2617 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43554000 1949.1194 10313.0938 6863.8175 96.6635 -81331.7171 621.8126 0.0000 0.0000 24388.2060 -37099.0042 309.9285 -61487.2102 -36928.1783 309.8075 141.2772 166.9996 351641.6922 3.5917 4.5093 PRESSURE: 43554500 -234.329 -110.82 -253.253 -110.82 -863.352 -229.491 -253.253 -229.491 -412.806 GPRESSURE: 43554500 -325.178 -265.908 -415.973 -78.3011 -837.281 -225.434 -507.057 -74.4937 -358.525 PRESSAVG: 43554500 -51.329 0.904024 -49.3025 0.904024 68.244 18.1753 -49.3025 18.1753 8.91144 GPRESSAVG: 43554500 -52.4 4.27167 -49.9388 -1.21935 67.6257 16.9641 -49.7751 19.0536 9.42357 TIMING: 43554500 CPU: 47093.7, 0.00959687/step Wall: 47093.7, 0.00959687/step, 17.1824 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43554500 1932.7646 10384.6943 6870.8869 92.4326 -81315.8269 578.8478 0.0000 0.0000 24590.0111 -36866.1897 312.4931 -61456.2008 -36679.9976 310.2888 -503.4957 -506.9949 352117.6390 8.6088 8.2164 LDB: ============= START OF LOAD BALANCING ============== 47095.9 LDB: ============== END OF LOAD BALANCING =============== 47095.9 LDB: =============== DONE WITH MIGRATION ================ 47095.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47096.3 LDB: Largest compute 2651 load 0.043630 is 13.2% of average load 0.330013 LDB: Average compute 0.012398 is 3.8% of average load 0.330013 LDB: TIME 47096.3 LOAD: AVG 0.330013 MAX 0.357316 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47096.3 LOAD: AVG 0.330013 MAX 0.357316 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47096.3 LOAD: AVG 0.330013 MAX 0.349437 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47096.3 LDB: =============== DONE WITH MIGRATION ================ 47096.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43555000 -604.193 307.493 -109.758 307.493 146.082 168.319 -109.758 168.319 401.165 GPRESSURE: 43555000 -351.452 323.659 -155.693 264.881 18.5957 163.39 -15.5528 162.71 393.659 PRESSAVG: 43555000 15.2955 -15.2428 -3.52679 -15.2428 -31.6211 45.5741 -3.52679 45.5741 27.7413 GPRESSAVG: 43555000 14.3687 -16.0746 -0.484561 -13.8979 -29.7469 42.001 -2.14805 47.1295 27.3578 TIMING: 43555000 CPU: 47098.5, 0.009653/step Wall: 47098.5, 0.009653/step, 17.2816 hours remaining, 3945.199219 MB of memory 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 1947.6241 10404.0701 6869.7266 86.8105 -81547.1343 828.5449 0.0000 0.0000 24495.9188 -36914.4394 311.2973 -61410.3582 -36730.8807 310.5199 -18.9822 20.2674 351693.9150 3.8052 3.9932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43555000 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: 43555500 -465.313 222.11 -9.30938 222.11 245.17 81.8966 -9.30938 81.8966 414.179 GPRESSURE: 43555500 -346.408 280.181 38.5461 135.141 134.251 71.1509 25.2135 387.252 488.345 PRESSAVG: 43555500 16.0734 -13.6306 -44.1642 -13.6306 26.636 -16.2719 -44.1642 -16.2719 -28.6343 GPRESSAVG: 43555500 13.7883 -13.8547 -45.4342 -12.8912 26.754 -14.3353 -44.9467 -17.0684 -28.2595 TIMING: 43555500 CPU: 47103.4, 0.00973405/step Wall: 47103.4, 0.00973405/step, 17.4253 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43555500 1873.5551 10565.2045 6909.1333 93.4103 -81486.5662 723.6276 0.0000 0.0000 24411.6053 -36910.0301 310.2259 -61321.6353 -36731.8643 310.3123 64.6786 92.0628 352555.9569 4.6917 4.0943 PRESSURE: 43556000 288.411 123.27 139.021 123.27 -335.82 34.0551 139.021 34.0551 -290.138 GPRESSURE: 43556000 254.831 42.0189 200.328 68.5344 -225.492 -131.064 132.171 -3.45898 -284.709 PRESSAVG: 43556000 -7.42305 -23.569 2.21072 -23.569 -11.6484 34.1662 2.21072 34.1662 16.0731 GPRESSAVG: 43556000 -7.90669 -24.3865 2.21413 -23.8635 -11.0152 34.2738 2.29843 31.1131 14.085 TIMING: 43556000 CPU: 47108.2, 0.00965686/step Wall: 47108.2, 0.00965686/step, 17.2858 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43556000 1959.0103 10525.8313 6857.5687 95.0655 -81590.8080 859.5673 0.0000 0.0000 24495.9928 -36797.7721 311.2983 -61293.7649 -36621.6283 311.5985 -112.5156 -85.1234 350482.0733 -0.9995 -1.6123 LDB: ============= START OF LOAD BALANCING ============== 47111.4 LDB: ============== END OF LOAD BALANCING =============== 47111.4 LDB: =============== DONE WITH MIGRATION ================ 47111.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47111.8 LDB: Largest compute 2464 load 0.040254 is 12.2% of average load 0.329287 LDB: Average compute 0.012458 is 3.8% of average load 0.329287 LDB: TIME 47111.8 LOAD: AVG 0.329287 MAX 0.359006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47111.8 LOAD: AVG 0.329287 MAX 0.359006 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47111.8 LOAD: AVG 0.329287 MAX 0.348552 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47111.8 LDB: =============== DONE WITH MIGRATION ================ 47111.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43556500 25.4535 -31.9743 -237.139 -31.9743 -100.95 263 -237.139 263 -196.133 GPRESSURE: 43556500 57.759 -108.529 -354.836 77.8698 -81.9018 217.559 -200.07 411.246 -120.376 PRESSAVG: 43556500 31.5334 -4.97698 22.2357 -4.97698 9.20052 0.4526 22.2357 0.4526 45.8004 GPRESSAVG: 43556500 32.5496 -4.1641 22.0061 -5.9168 9.84182 0.805981 22.9611 -0.900703 45.9492 TIMING: 43556500 CPU: 47113, 0.00962791/step Wall: 47113, 0.00962791/step, 17.2326 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43556500 1919.9904 10450.8472 6877.3082 94.9140 -81482.5906 980.8369 0.0000 0.0000 24511.6730 -36647.0208 311.4975 -61158.6939 -36473.5509 311.5629 -90.5431 -48.1730 351216.9595 28.8448 29.4469 PRESSURE: 43557000 -164.883 -153.229 157.252 -153.229 -801.045 38.0705 157.252 38.0705 -480.582 GPRESSURE: 43557000 -10.5929 7.24273 433.995 -126.948 -854.133 -113.028 110.415 -55.8734 -474.88 PRESSAVG: 43557000 14.1556 -18.6795 29.0785 -18.6795 -12.0814 -2.81911 29.0785 -2.81911 -22.9402 GPRESSAVG: 43557000 11.1745 -19.6982 29.735 -16.5192 -10.7486 -3.92611 31.1603 -1.65588 -23.2571 TIMING: 43557000 CPU: 47117.9, 0.00961962/step Wall: 47117.9, 0.00961962/step, 17.2164 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43557000 1853.6618 10472.1455 6834.3972 93.5673 -80938.5385 574.0282 0.0000 0.0000 24382.9321 -36727.8064 309.8615 -61110.7385 -36554.4040 311.3442 -482.1699 -446.5354 352644.2194 -6.9553 -7.6104 PRESSURE: 43557500 615.88 -98.3329 110.835 -98.3329 -93.3595 85.7878 110.835 85.7878 265.749 GPRESSURE: 43557500 608.318 -273.546 166.092 73.1251 43.31 26.5782 156.276 -32.9553 199.267 PRESSAVG: 43557500 -38.0057 -26.68 -9.45433 -26.68 20.6492 24.6391 -9.45433 24.6391 -28.5433 GPRESSAVG: 43557500 -39.1593 -27.3516 -8.90371 -25.4567 18.3379 25.1431 -9.80315 23.2351 -29.5272 TIMING: 43557500 CPU: 47122.7, 0.00968468/step Wall: 47122.7, 0.00968468/step, 17.3315 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43557500 1894.9703 10460.1122 6872.8434 86.6808 -81082.2967 680.1858 0.0000 0.0000 24509.7577 -36577.7465 311.4732 -61087.5042 -36389.9521 311.2109 262.7564 283.6314 352529.1689 -15.2999 -16.7829 LDB: ============= START OF LOAD BALANCING ============== 47126.8 LDB: ============== END OF LOAD BALANCING =============== 47126.8 LDB: =============== DONE WITH MIGRATION ================ 47126.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47127.2 LDB: Largest compute 111 load 0.041286 is 12.5% of average load 0.329363 LDB: Average compute 0.012424 is 3.8% of average load 0.329363 LDB: TIME 47127.2 LOAD: AVG 0.329363 MAX 0.350209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47127.2 LOAD: AVG 0.329363 MAX 0.350209 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47127.2 LOAD: AVG 0.329363 MAX 0.348609 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47127.2 LDB: =============== DONE WITH MIGRATION ================ 47127.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43558000 695.618 254.653 -166.652 254.653 -392.505 29.1166 -166.652 29.1166 114.733 GPRESSURE: 43558000 667.81 22.9189 -77.3139 129.394 -388.111 122.373 -87.7664 104.912 144.232 PRESSAVG: 43558000 -3.20348 0.351132 -8.90476 0.351132 -15.3235 -10.4543 -8.90476 -10.4543 21.3085 GPRESSAVG: 43558000 -2.76387 -0.00649093 -10.4313 -0.469926 -15.6767 -10.1493 -8.19014 -10.4922 22.0445 TIMING: 43558000 CPU: 47127.5, 0.00966598/step Wall: 47127.5, 0.00966598/step, 17.2967 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43558000 1864.9388 10410.2054 6803.5492 95.2449 -81502.2155 921.2471 0.0000 0.0000 24605.6286 -36801.4015 312.6915 -61407.0302 -36622.5542 311.4396 139.2820 141.3103 352125.7803 0.9272 1.2013 PRESSURE: 43558500 -401.205 -121.072 87.2496 -121.072 -349.049 86.9318 87.2496 86.9318 -683.163 GPRESSURE: 43558500 -533.559 -193.68 68.9968 -24.0947 -230.74 148.374 117.753 75.7443 -562.124 PRESSAVG: 43558500 5.24939 -11.8253 64.4634 -11.8253 5.44606 55.2278 64.4634 55.2278 -1.42784 GPRESSAVG: 43558500 5.4768 -12.0231 63.904 -11.913 4.6374 55.9296 65.4901 55.3423 -2.8342 TIMING: 43558500 CPU: 47132.3, 0.0096031/step Wall: 47132.3, 0.0096031/step, 17.1829 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43558500 1951.0064 10412.2705 6859.0223 93.6092 -81225.3094 730.7467 0.0000 0.0000 24580.4040 -36598.2503 312.3710 -61178.6543 -36412.9139 311.3145 -477.8058 -442.1411 353356.1823 3.0892 2.4267 PRESSURE: 43559000 -452.585 -339.973 -168.941 -339.973 -325.683 -136.186 -168.941 -136.186 -722.689 GPRESSURE: 43559000 -492.739 -461.881 -199.426 -266.433 -318.269 -110.165 -152.095 14.2603 -683.929 PRESSAVG: 43559000 -59.2881 35.0786 -62.2658 35.0786 31.1517 -8.49292 -62.2658 -8.49292 7.27683 GPRESSAVG: 43559000 -58.5611 34.6019 -64.0356 33.6023 30.9672 -9.4232 -60.7173 -10.7653 8.31886 TIMING: 43559000 CPU: 47137.1, 0.00958253/step Wall: 47137.1, 0.00958254/step, 17.1448 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43559000 1938.3550 10493.6497 6867.9844 92.2654 -81334.7980 683.0331 0.0000 0.0000 24457.6316 -36801.8789 310.8108 -61259.5105 -36624.3895 311.0889 -500.3191 -498.3124 352458.1379 -6.9532 -6.4250 LDB: ============= START OF LOAD BALANCING ============== 47142.2 LDB: ============== END OF LOAD BALANCING =============== 47142.2 LDB: =============== DONE WITH MIGRATION ================ 47142.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47142.6 LDB: Largest compute 107 load 0.042006 is 12.8% of average load 0.328781 LDB: Average compute 0.012422 is 3.8% of average load 0.328781 LDB: TIME 47142.6 LOAD: AVG 0.328781 MAX 0.356322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47142.6 LOAD: AVG 0.328781 MAX 0.356322 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47142.6 LOAD: AVG 0.328781 MAX 0.347306 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47142.6 LDB: =============== DONE WITH MIGRATION ================ 47142.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43559500 -69.7967 -17.2758 -149.718 -17.2758 185.093 -34.8953 -149.718 -34.8953 156.39 GPRESSURE: 43559500 -89.9929 -39.6933 -321.501 130.225 139.257 -43.6693 61.7327 15.2407 264.482 PRESSAVG: 43559500 0.0098428 4.1784 -23.1868 4.1784 11.9835 14.7882 -23.1868 14.7882 -14.3837 GPRESSAVG: 43559500 0.39777 2.97282 -22.8934 1.54783 11.9044 14.868 -24.3178 13.481 -16.2425 TIMING: 43559500 CPU: 47142, 0.00969234/step Wall: 47142, 0.00969233/step, 17.3399 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43559500 1916.6672 10536.1791 6885.8382 98.7504 -81108.7080 551.8210 0.0000 0.0000 24356.2964 -36763.1557 309.5230 -61119.4521 -36576.1044 311.8314 90.5620 104.5821 352552.1081 -0.7968 -1.3134 PRESSURE: 43560000 575.295 -79.162 -98.5244 -79.162 -108.657 59.4978 -98.5244 59.4978 -1145.14 GPRESSURE: 43560000 488.54 34.9388 -104.812 -181.533 124.502 8.52469 46.8298 108.96 -1153.15 PRESSAVG: 43560000 63.2883 -6.62723 27.4034 -6.62723 -57.6736 70.8254 27.4034 70.8254 -5.03323 GPRESSAVG: 43560000 63.1473 -7.67363 27.3404 -7.64858 -56.7194 70.6763 27.458 71.6605 -4.88742 TIMING: 43560000 CPU: 47146.8, 0.0096849/step Wall: 47146.8, 0.0096849/step, 17.3252 hours remaining, 3945.199219 MB of memory 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 1963.2478 10393.5523 6885.2214 86.8279 -81258.9030 618.0137 0.0000 0.0000 24566.7568 -36745.2831 312.1975 -61312.0399 -36567.4941 311.7996 -226.1665 -180.0361 351660.9216 0.1938 0.5135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43560000 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: 43560500 323.214 -50.4715 426.363 -50.4715 521.802 -61.6776 426.363 -61.6776 568.397 GPRESSURE: 43560500 390.548 30.0729 403.451 5.96913 498.029 11.3416 415.36 -94.1142 550.404 PRESSAVG: 43560500 2.2841 8.79468 12.5702 8.79468 -52.4533 -39.9163 12.5702 -39.9163 -2.98805 GPRESSAVG: 43560500 1.4757 9.23832 11.3823 7.81456 -52.9053 -39.6026 12.9998 -39.2938 -3.57657 TIMING: 43560500 CPU: 47151.7, 0.00970335/step Wall: 47151.7, 0.00970335/step, 17.3569 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43560500 1883.4720 10445.9335 6887.6023 79.2532 -81290.5683 708.1744 0.0000 0.0000 24325.4362 -36960.6968 309.1308 -61286.1329 -36794.1526 310.7728 471.1377 479.6605 351630.8586 -17.7191 -18.3354 LDB: ============= START OF LOAD BALANCING ============== 47157.7 LDB: ============== END OF LOAD BALANCING =============== 47157.7 LDB: =============== DONE WITH MIGRATION ================ 47157.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47158.1 LDB: Largest compute 2504 load 0.041691 is 12.7% of average load 0.327995 LDB: Average compute 0.012429 is 3.8% of average load 0.327995 LDB: TIME 47158.1 LOAD: AVG 0.327995 MAX 0.357002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47158.1 LOAD: AVG 0.327995 MAX 0.357002 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47158.1 LOAD: AVG 0.327995 MAX 0.34649 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47158.2 LDB: =============== DONE WITH MIGRATION ================ 47158.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43561000 -709.003 183.276 -10.2535 183.276 -257.559 -254.56 -10.2535 -254.56 200.07 GPRESSURE: 43561000 -621.48 281.19 -43.926 239.564 -223.893 -170.144 10.064 -196.964 97.9164 PRESSAVG: 43561000 -53.1942 38.2523 -30.2734 38.2523 54.3282 -24.4745 -30.2734 -24.4745 7.9178 GPRESSAVG: 43561000 -51.8826 40.9265 -29.8211 37.8025 53.3351 -24.318 -28.9632 -25.238 8.81022 TIMING: 43561000 CPU: 47156.5, 0.0097694/step Wall: 47156.5, 0.0097694/step, 17.4737 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43561000 1981.0489 10403.4224 6869.4025 84.3777 -81456.9274 774.3490 0.0000 0.0000 24298.2537 -37046.0731 308.7854 -61344.3268 -36870.4864 309.5396 -255.4974 -249.1520 352057.3882 3.0173 3.4209 PRESSURE: 43561500 -151.566 36.0289 324.173 36.0289 -54.3725 158.221 324.173 158.221 -361.761 GPRESSURE: 43561500 -126.121 94.1576 337.104 -44.4691 -4.95471 288.489 347.117 109.35 -388.927 PRESSAVG: 43561500 38.6828 14.7849 -1.27435 14.7849 -14.079 7.3448 -1.27435 7.3448 18.8819 GPRESSAVG: 43561500 38.5144 15.0096 0.616169 14.7433 -13.901 6.40454 -3.72206 7.1136 17.9318 TIMING: 43561500 CPU: 47161.3, 0.00959802/step Wall: 47161.3, 0.00959802/step, 17.1658 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43561500 1889.0298 10374.4619 6892.2417 81.4655 -81251.1806 485.0659 0.0000 0.0000 24399.9851 -37128.9306 310.0782 -61528.9157 -36945.6331 310.2261 -189.2332 -173.3341 350613.6317 14.4952 14.1818 PRESSURE: 43562000 95.4603 -182.104 -70.675 -182.104 97.5478 146.882 -70.675 146.882 -413.591 GPRESSURE: 43562000 107.745 -283.638 -235.808 -260.164 -39.5532 53.7689 -182.832 21.3653 -254.856 PRESSAVG: 43562000 22.3983 17.75 42.1021 17.75 -17.6942 -11.5547 42.1021 -11.5547 -7.96603 GPRESSAVG: 43562000 21.876 18.3616 41.8122 17.9622 -17.5213 -12.2877 43.7136 -10.1677 -7.43485 TIMING: 43562000 CPU: 47166.2, 0.00961441/step Wall: 47166.2, 0.00961441/step, 17.1938 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43562000 1871.6952 10323.9757 6899.4376 74.3639 -81587.9462 648.8485 0.0000 0.0000 24509.1978 -37260.4274 311.4661 -61769.6252 -37075.6707 310.2657 -73.5278 -62.2211 349804.5894 -1.0873 -1.0267 PRESSURE: 43562500 -84.1075 115.859 150.868 115.859 397.527 99.7798 150.868 99.7798 202.254 GPRESSURE: 43562500 -27.4323 71.0522 87.8054 178.199 309.075 100.08 -118.497 -20.2293 274.507 PRESSAVG: 43562500 -37.0121 -15.5608 53.7789 -15.5608 15.2202 -7.87123 53.7789 -7.87123 -6.93803 GPRESSAVG: 43562500 -37.3386 -16.3106 53.7481 -14.3801 15.4502 -5.43909 53.5165 -9.08188 -5.67061 TIMING: 43562500 CPU: 47171, 0.00966796/step Wall: 47171, 0.00966796/step, 17.2882 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43562500 1856.2786 10459.3350 6877.7861 101.3157 -81803.5745 599.8295 0.0000 0.0000 24416.9930 -37492.0365 310.2943 -61909.0295 -37313.6343 308.5513 171.8912 185.3832 350370.0955 -9.5766 -9.1864 LDB: ============= START OF LOAD BALANCING ============== 47173.2 LDB: ============== END OF LOAD BALANCING =============== 47173.2 LDB: =============== DONE WITH MIGRATION ================ 47173.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47173.6 LDB: Largest compute 2463 load 0.040316 is 12.2% of average load 0.329683 LDB: Average compute 0.012420 is 3.8% of average load 0.329683 LDB: TIME 47173.6 LOAD: AVG 0.329683 MAX 0.375703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47173.6 LOAD: AVG 0.329683 MAX 0.375703 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47173.6 LOAD: AVG 0.329683 MAX 0.3477 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47173.6 LDB: =============== DONE WITH MIGRATION ================ 47173.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43563000 -201.047 364.564 286.831 364.564 -63.1169 95.0613 286.831 95.0613 -720.292 GPRESSURE: 43563000 -209.646 409.368 282.347 253.317 -118.227 64.977 334.031 -38.4205 -651.707 PRESSAVG: 43563000 -37.5241 42.7183 20.5512 42.7183 61.4439 33.0687 20.5512 33.0687 30.9249 GPRESSAVG: 43563000 -38.386 42.9473 18.7486 41.5169 61.5879 32.4065 23.7398 34.3335 31.7036 TIMING: 43563000 CPU: 47175.8, 0.00971507/step Wall: 47175.8, 0.00971507/step, 17.3711 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43563000 1922.6021 10459.7431 6834.6857 82.9745 -81650.2364 832.0339 0.0000 0.0000 24295.4617 -37222.7354 308.7499 -61518.1971 -37049.6393 308.5175 -328.1520 -326.5268 350742.8432 18.2816 18.3018 PRESSURE: 43563500 -32.0031 8.57418 34.9233 8.57418 -204.053 51.2006 34.9233 51.2006 -535.531 GPRESSURE: 43563500 29.8374 51.4562 135.551 -19.4331 -218.273 118.58 11.4692 -39.2898 -542.27 PRESSAVG: 43563500 -36.2561 81.4295 21.3396 81.4295 0.122581 -16.1443 21.3396 -16.1443 0.794019 GPRESSAVG: 43563500 -34.7076 81.7811 21.7656 82.6409 0.162393 -17.3558 18.8154 -15.9036 -0.792096 TIMING: 43563500 CPU: 47180.6, 0.00961205/step Wall: 47180.6, 0.00961205/step, 17.1855 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43563500 1946.8078 10392.0579 6826.6141 92.4395 -81269.8714 592.3521 0.0000 0.0000 24272.8732 -37146.7269 308.4628 -61419.6001 -36971.5186 309.2417 -257.1956 -243.5686 351043.4354 -11.7798 -11.7791 PRESSURE: 43564000 7.03275 296.674 -170.662 296.674 -41.5289 281.14 -170.662 281.14 -18.5511 GPRESSURE: 43564000 -16.5046 350.177 -236.623 321.203 52.9403 223.323 -4.49011 143.542 1.12304 PRESSAVG: 43564000 -11.5627 49.3198 -42.8426 49.3198 15.2467 24.1537 -42.8426 24.1537 12.9264 GPRESSAVG: 43564000 -12.7235 50.7692 -42.6481 49.5936 16.8645 25.8195 -42.6459 22.7514 13.0403 TIMING: 43564000 CPU: 47185.5, 0.00970414/step Wall: 47185.5, 0.00970414/step, 17.3488 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43564000 1886.1479 10354.7184 6900.6791 85.8491 -81389.1824 625.3268 0.0000 0.0000 24672.8093 -36863.6520 313.5453 -61536.4613 -36685.1411 310.1104 -17.6824 12.5196 350558.1538 5.5368 5.7271 LDB: ============= START OF LOAD BALANCING ============== 47188.7 LDB: ============== END OF LOAD BALANCING =============== 47188.7 LDB: =============== DONE WITH MIGRATION ================ 47188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47189 LDB: Largest compute 2463 load 0.041616 is 12.6% of average load 0.329317 LDB: Average compute 0.012446 is 3.8% of average load 0.329317 LDB: TIME 47189 LOAD: AVG 0.329317 MAX 0.363621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47189 LOAD: AVG 0.329317 MAX 0.363621 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47189 LOAD: AVG 0.329317 MAX 0.348832 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47189 LDB: =============== DONE WITH MIGRATION ================ 47189 Info: useSync: 1 useProxySync: 0 PRESSURE: 43564500 -128.01 -216.123 199.863 -216.123 -586.962 -149.018 199.863 -149.018 232.999 GPRESSURE: 43564500 -147.947 -25.4754 195.775 -136.546 -467.056 -45.3605 -73.6104 -91.0652 220.126 PRESSAVG: 43564500 22.2256 69.1193 -19.0647 69.1193 50.5729 -47.4004 -19.0647 -47.4004 12.4549 GPRESSAVG: 43564500 22.0296 68.4364 -19.3763 70.2772 50.0531 -49.8441 -19.217 -48.0355 11.4759 TIMING: 43564500 CPU: 47190.3, 0.00962922/step Wall: 47190.3, 0.00962922/step, 17.2136 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43564500 1916.3282 10467.1515 6878.6940 91.1796 -80994.6200 476.9560 0.0000 0.0000 24318.8690 -36845.4419 309.0474 -61164.3108 -36666.1957 310.7484 -160.6577 -131.6255 350568.3724 28.4178 27.8529 PRESSURE: 43565000 247.02 -277.616 -177.91 -277.616 602.542 263.208 -177.91 263.208 412.781 GPRESSURE: 43565000 277.438 -210.649 -214.742 -207.759 644.405 200.142 -155.545 196.002 395.133 PRESSAVG: 43565000 -54.5884 -12.0642 6.15835 -12.0642 76.4909 -45.3301 6.15835 -45.3301 7.39966 GPRESSAVG: 43565000 -55.3651 -13.7846 5.52682 -10.227 76.4091 -44.8511 4.46159 -47.4957 7.81235 TIMING: 43565000 CPU: 47195.1, 0.00966667/step Wall: 47195.1, 0.00966667/step, 17.2792 hours remaining, 3945.199219 MB of memory 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 1887.1372 10433.6218 6827.6624 79.6848 -81430.1651 789.3770 0.0000 0.0000 24532.9388 -36879.7431 311.7678 -61412.6820 -36698.8707 311.0449 420.7808 438.9920 351664.4918 9.7674 9.6188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43565000 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: 43565500 299.562 -220.705 77.3125 -220.705 625.452 -92.6298 77.3125 -92.6298 330.443 GPRESSURE: 43565500 314.996 20.7557 -56.4436 -292.537 616.384 -152.624 51.802 -395.479 461.39 PRESSAVG: 43565500 -34.1898 -54.5251 -28.9343 -54.5251 16.6887 -73.0038 -28.9343 -73.0038 13.6852 GPRESSAVG: 43565500 -32.1041 -54.9673 -29.0863 -55.9833 17.1588 -72.58 -28.2257 -73.3112 13.7485 TIMING: 43565500 CPU: 47200, 0.00962228/step Wall: 47200, 0.00962227/step, 17.1985 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43565500 1862.9167 10251.2070 6860.4997 97.2284 -81308.5838 868.1122 0.0000 0.0000 24392.9536 -36975.6662 309.9888 -61368.6198 -36799.6464 309.9655 418.4859 464.2569 350696.7451 -1.2720 -0.3989 LDB: ============= START OF LOAD BALANCING ============== 47204.1 LDB: ============== END OF LOAD BALANCING =============== 47204.1 LDB: =============== DONE WITH MIGRATION ================ 47204.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47204.5 LDB: Largest compute 2548 load 0.040777 is 12.3% of average load 0.330407 LDB: Average compute 0.012442 is 3.8% of average load 0.330407 LDB: TIME 47204.5 LOAD: AVG 0.330407 MAX 0.358102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47204.5 LOAD: AVG 0.330407 MAX 0.358102 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47204.5 LOAD: AVG 0.330407 MAX 0.349511 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47204.5 LDB: =============== DONE WITH MIGRATION ================ 47204.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43566000 -97.1542 280.06 146.161 280.06 -40.8717 20.8755 146.161 20.8755 -176.858 GPRESSURE: 43566000 -175.206 199.855 270.825 202.996 31.0241 -69.0316 156.901 15.114 -169.865 PRESSAVG: 43566000 -49.0202 29.7187 -20.9639 29.7187 0.29481 -7.56434 -20.9639 -7.56434 -20.6302 GPRESSAVG: 43566000 -50.8135 29.2243 -20.6816 31.5195 1.44357 -6.05964 -18.8934 -8.00872 -20.2986 TIMING: 43566000 CPU: 47204.8, 0.00964544/step Wall: 47204.8, 0.00964544/step, 17.2385 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43566000 1884.9950 10440.3364 6881.7524 84.0287 -81378.8153 676.8684 0.0000 0.0000 24464.4698 -36946.3646 310.8977 -61410.8345 -36759.8212 310.0437 -104.9613 -104.6822 349995.7105 -23.1185 -23.2228 PRESSURE: 43566500 117.154 254.405 -119.226 254.405 -65.4347 -155.43 -119.226 -155.43 25.2386 GPRESSURE: 43566500 155 392.952 -69.1581 122.107 -3.98278 -143.514 -60.1491 -172.165 -23.8279 PRESSAVG: 43566500 -35.0062 83.2352 58.0721 83.2352 35.6634 -23.3326 58.0721 -23.3326 -15.0002 GPRESSAVG: 43566500 -35.5477 82.7856 56.5977 83.6014 35.4403 -23.7478 58.8059 -21.4645 -13.8276 TIMING: 43566500 CPU: 47209.6, 0.00959217/step Wall: 47209.6, 0.00959217/step, 17.142 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43566500 1975.3747 10419.5942 6880.4089 89.2843 -81639.7384 752.0444 0.0000 0.0000 24455.2860 -37067.7458 310.7810 -61523.0318 -36889.1157 310.4435 25.6527 42.3963 350317.1355 -4.7810 -4.6450 PRESSURE: 43567000 -4.8902 -142.827 -17.918 -142.827 -431.015 -63.7634 -17.918 -63.7634 -240.919 GPRESSURE: 43567000 23.6803 -25.0015 -166.281 -33.8026 -327.553 38.3077 74.1142 -137.773 -268.919 PRESSAVG: 43567000 22.072 43.7774 85.0815 43.7774 -29.0684 17.0765 85.0815 17.0765 -2.55433 GPRESSAVG: 43567000 21.1328 43.2946 85.5996 44.5598 -29.5989 19.378 85.5075 14.2502 -2.29786 TIMING: 43567000 CPU: 47214.4, 0.00962935/step Wall: 47214.4, 0.00962935/step, 17.2071 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43567000 1904.6185 10516.9714 6891.2817 81.1196 -81766.2359 789.1627 0.0000 0.0000 24500.1203 -37082.9618 311.3507 -61583.0821 -36905.1618 309.6971 -225.6079 -190.9303 351008.2572 -3.1836 -3.5880 LDB: ============= START OF LOAD BALANCING ============== 47219.5 LDB: ============== END OF LOAD BALANCING =============== 47219.5 LDB: =============== DONE WITH MIGRATION ================ 47219.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47219.9 LDB: Largest compute 2559 load 0.041502 is 12.7% of average load 0.327854 LDB: Average compute 0.012434 is 3.8% of average load 0.327854 LDB: TIME 47219.9 LOAD: AVG 0.327854 MAX 0.355876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47219.9 LOAD: AVG 0.327854 MAX 0.355876 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47219.9 LOAD: AVG 0.327854 MAX 0.34657 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47219.9 LDB: =============== DONE WITH MIGRATION ================ 47219.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43567500 -288.142 -9.79461 192.89 -9.79461 -171.35 -115.794 192.89 -115.794 -169.116 GPRESSURE: 43567500 -314.241 -118.589 -60.7465 79.2927 -244.235 -107.376 44.6736 92.3332 1.62337 PRESSAVG: 43567500 -56.5345 50.8837 45.4864 50.8837 76.2976 19.9772 45.4864 19.9772 -13.165 GPRESSAVG: 43567500 -56.8164 50.1831 43.2127 52.6272 76.7347 18.6541 47.0271 20.0989 -13.7143 TIMING: 43567500 CPU: 47219.2, 0.00971498/step Wall: 47219.2, 0.00971498/step, 17.3588 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43567500 1937.3485 10370.4617 6853.8261 82.7835 -81675.5935 848.2498 0.0000 0.0000 24437.9369 -37144.9869 310.5605 -61582.9239 -36970.7790 310.3680 -209.5360 -185.6174 351936.4891 2.1994 2.0680 PRESSURE: 43568000 65.9406 189.657 347.054 189.657 -356.795 123.709 347.054 123.709 -364.193 GPRESSURE: 43568000 210.938 192.707 304.607 154.094 -443.604 3.07827 310.389 34.2816 -364.838 PRESSAVG: 43568000 -56.6973 1.20909 -11.7205 1.20909 9.9816 -30.2938 -11.7205 -30.2938 0.692736 GPRESSAVG: 43568000 -56.9766 0.771072 -12.1689 1.32443 10.4838 -31.6197 -13.8562 -31.3917 1.6742 TIMING: 43568000 CPU: 47224, 0.00956749/step Wall: 47224, 0.00956749/step, 17.0939 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43568000 1909.4210 10338.5599 6862.2644 88.0110 -81609.7065 803.1332 0.0000 0.0000 24538.7552 -37069.5618 311.8417 -61608.3170 -36881.7915 309.1650 -218.3491 -199.1681 351194.2346 -15.3410 -14.9396 PRESSURE: 43568500 406.744 -155.485 -145.262 -155.485 682.207 162.915 -145.262 162.915 439.635 GPRESSURE: 43568500 450.086 -277.124 -62.9881 -85.4277 537.54 70.8946 -79.4845 201.789 572.392 PRESSAVG: 43568500 -12.8726 -7.40078 39.4943 -7.40078 4.31269 17.9581 39.4943 17.9581 -16.7099 GPRESSAVG: 43568500 -13.3286 -7.80562 38.3913 -8.5544 3.74687 18.1509 40.4099 16.988 -15.9409 TIMING: 43568500 CPU: 47228.8, 0.00961532/step Wall: 47228.8, 0.00961532/step, 17.178 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43568500 1885.4518 10441.6247 6916.7035 90.1454 -81684.9638 916.6328 0.0000 0.0000 24434.4308 -36999.9747 310.5159 -61434.4055 -36832.8186 309.8650 509.5287 520.0057 351299.7535 -8.4233 -8.5075 LDB: ============= START OF LOAD BALANCING ============== 47234.9 LDB: ============== END OF LOAD BALANCING =============== 47234.9 LDB: =============== DONE WITH MIGRATION ================ 47234.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47235.3 LDB: Largest compute 232 load 0.040948 is 12.5% of average load 0.326628 LDB: Average compute 0.012410 is 3.8% of average load 0.326628 LDB: TIME 47235.3 LOAD: AVG 0.326628 MAX 0.361686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47235.3 LOAD: AVG 0.326628 MAX 0.361686 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47235.3 LOAD: AVG 0.326628 MAX 0.345952 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47235.3 LDB: =============== DONE WITH MIGRATION ================ 47235.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43569000 -161.749 163.004 -12.1926 163.004 -517.344 -205.421 -12.1926 -205.421 -598.612 GPRESSURE: 43569000 -185.258 151.653 -15.6712 65.6336 -527.958 -260.855 -41.6486 -256.153 -504.223 PRESSAVG: 43569000 -49.9096 22.3211 50.7291 22.3211 52.4576 15.7909 50.7291 15.7909 -2.65578 GPRESSAVG: 43569000 -48.8139 22.0906 51.6947 20.8341 53.4364 14.3097 52.6324 17.461 -3.16418 TIMING: 43569000 CPU: 47233.7, 0.00963459/step Wall: 47233.7, 0.00963459/step, 17.2111 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43569000 1925.7631 10216.5221 6852.1645 103.8423 -81368.9042 577.4593 0.0000 0.0000 24296.1555 -37396.9974 308.7587 -61693.1529 -37220.3458 308.7763 -425.9016 -405.8132 351268.8007 -0.0359 0.4861 PRESSURE: 43569500 -394.356 -478.512 -29.5889 -478.512 -643.484 -38.5126 -29.5889 -38.5126 -90.1252 GPRESSURE: 43569500 -464.802 -513.336 50.5676 -295.525 -517.197 -63.489 -141.157 -129.86 -73.0593 PRESSAVG: 43569500 -62.3988 -13.8523 30.5883 -13.8523 -21.6577 -39.3724 30.5883 -39.3724 15.8361 GPRESSAVG: 43569500 -63.5231 -12.9103 30.753 -12.1818 -21.9356 -39.1112 29.7039 -41.1009 18.0858 TIMING: 43569500 CPU: 47238.5, 0.00961397/step Wall: 47238.5, 0.00961397/step, 17.1729 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43569500 1892.6327 10493.9024 6897.3724 87.7676 -81211.5837 524.3026 0.0000 0.0000 24219.9133 -37095.6927 307.7898 -61315.6060 -36921.7165 309.4896 -375.9885 -351.6860 352915.4802 -22.7401 -22.4576 PRESSURE: 43570000 -214.802 271.391 -158.173 271.391 -415.48 -264.195 -158.173 -264.195 -201.724 GPRESSURE: 43570000 -111.361 132.095 -183.664 219.81 -398.294 -269.768 68.1532 -201.268 -292.857 PRESSAVG: 43570000 -24.591 -16.6968 24.1258 -16.6968 -26.9157 -67.5699 24.1258 -67.5699 -1.64836 GPRESSAVG: 43570000 -22.7566 -18.4544 22.0406 -15.1153 -28.3665 -67.1296 24.2643 -66.3742 -1.60471 TIMING: 43570000 CPU: 47243.3, 0.00961513/step Wall: 47243.3, 0.00961513/step, 17.1737 hours remaining, 3945.199219 MB of memory 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 1940.9995 10570.1791 6846.9430 106.1581 -81636.6095 866.6070 0.0000 0.0000 24403.9165 -36901.8063 310.1281 -61305.7228 -36722.5611 310.3934 -277.3353 -267.5038 351582.0133 -17.7184 -17.5759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43570000 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: 43570500 -548.8 -79.7882 173.129 -79.7882 -212.363 -169.913 173.129 -169.913 -628.848 GPRESSURE: 43570500 -509.148 -141.834 114.278 -117.431 -45.5487 -78.8961 -21.8034 -215.274 -715.635 PRESSAVG: 43570500 -52.2559 8.82797 77.4876 8.82797 0.242975 28.1531 77.4876 28.1531 6.16519 GPRESSAVG: 43570500 -53.5036 10.4313 77.452 7.60692 0.896647 27.2145 76.2013 30.1434 7.76657 TIMING: 43570500 CPU: 47248.1, 0.00970274/step Wall: 47248.1, 0.00970274/step, 17.3288 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43570500 1952.3324 10425.0666 6853.0472 86.7010 -81297.6796 585.6981 0.0000 0.0000 24656.3485 -36738.4858 313.3361 -61394.8343 -36562.3091 310.9066 -463.3368 -423.4439 351524.5848 -15.2826 -14.9468 LDB: ============= START OF LOAD BALANCING ============== 47250.3 LDB: ============== END OF LOAD BALANCING =============== 47250.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47250.3 LDB: ============= START OF LOAD BALANCING ============== 47250.7 LDB: Largest compute 2465 load 0.041828 is 12.7% of average load 0.329447 LDB: Average compute 0.012449 is 3.8% of average load 0.329447 LDB: TIME 47250.7 LOAD: AVG 0.329447 MAX 0.355285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47250.7 LOAD: AVG 0.329447 MAX 0.355285 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47250.7 LOAD: AVG 0.329447 MAX 0.348967 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47250.7 LDB: =============== DONE WITH MIGRATION ================ 47250.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43571000 -171.719 -114.743 -92.8347 -114.743 208.821 -153.369 -92.8347 -153.369 -76.0467 GPRESSURE: 43571000 -188.041 26.7227 -244.416 -122.492 247.771 -162.433 -31.8209 -69.989 -139.554 PRESSAVG: 43571000 -19.5953 21.7679 -67.1186 21.7679 17.381 35.4217 -67.1186 35.4217 4.63293 GPRESSAVG: 43571000 -17.3173 19.7489 -67.5306 21.4719 18.0271 36.4778 -66.515 33.3621 3.50893 TIMING: 43571000 CPU: 47252.9, 0.00962672/step Wall: 47252.9, 0.00962672/step, 17.1917 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43571000 1891.2126 10468.0386 6859.7240 88.3772 -81499.3992 646.1234 0.0000 0.0000 24472.0954 -37073.8279 310.9946 -61545.9234 -36886.4995 311.3959 -12.9817 -26.6082 350769.8707 0.8062 1.4062 PRESSURE: 43571500 640.116 -162.387 393.406 -162.387 31.8329 9.57021 393.406 9.57021 -114.933 GPRESSURE: 43571500 511.27 -189.503 396.822 -107.682 141.663 148.598 431.272 20.6341 10.6823 PRESSAVG: 43571500 -5.42574 26.4134 -29.6862 26.4134 66.7997 -15.5424 -29.6862 -15.5424 -2.27222 GPRESSAVG: 43571500 -4.75448 27.1468 -30.0826 24.1796 66.5626 -15.7863 -30.3659 -12.9671 -1.57644 TIMING: 43571500 CPU: 47257.7, 0.00961888/step Wall: 47257.7, 0.00961888/step, 17.1764 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43571500 1919.4873 10331.4133 6835.0153 91.1892 -81812.1824 913.6007 0.0000 0.0000 24509.1731 -37212.3035 311.4658 -61721.4766 -37034.7069 310.2252 185.6722 221.2052 349316.6107 19.7006 20.0772 PRESSURE: 43572000 388.145 294.686 31.3012 294.686 211.134 268.148 31.3012 268.148 -195.344 GPRESSURE: 43572000 444.421 190.88 -132.476 400.349 241.084 242.215 119.069 192.317 -212.359 PRESSAVG: 43572000 5.57563 75.1701 -32.3752 75.1701 52.8416 16.6507 -32.3752 16.6507 -7.65244 GPRESSAVG: 43572000 5.75189 74.6623 -33.0583 75.5578 52.2375 18.1817 -34.2542 18.7771 -7.36969 TIMING: 43572000 CPU: 47262.6, 0.00963119/step Wall: 47262.6, 0.00963119/step, 17.197 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43572000 1906.1377 10459.6655 6845.0799 80.9262 -81504.4574 708.4107 0.0000 0.0000 24483.2125 -37021.0249 311.1359 -61504.2374 -36834.2715 309.8958 134.6448 157.7152 351493.9746 16.9216 16.8732 LDB: ============= START OF LOAD BALANCING ============== 47265.7 LDB: ============== END OF LOAD BALANCING =============== 47265.7 LDB: =============== DONE WITH MIGRATION ================ 47265.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47266.1 LDB: Largest compute 2671 load 0.041960 is 12.7% of average load 0.329586 LDB: Average compute 0.012404 is 3.8% of average load 0.329586 LDB: TIME 47266.1 LOAD: AVG 0.329586 MAX 0.354991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47266.1 LOAD: AVG 0.329586 MAX 0.354991 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47266.1 LOAD: AVG 0.329586 MAX 0.34916 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47266.1 LDB: =============== DONE WITH MIGRATION ================ 47266.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43572500 29.26 -61.7643 6.61982 -61.7643 269.012 -217.167 6.61982 -217.167 483.965 GPRESSURE: 43572500 117.342 62.5275 145.815 -290.821 277.597 -70.822 -3.71173 -242.843 439.727 PRESSAVG: 43572500 -26.6873 39.0037 6.58129 39.0037 37.1356 -29.347 6.58129 -29.347 7.82722 GPRESSAVG: 43572500 -27.9935 39.1933 6.96006 38.2756 36.8943 -29.1822 7.8298 -30.8541 7.59105 TIMING: 43572500 CPU: 47267.4, 0.00969014/step Wall: 47267.4, 0.00969014/step, 17.3009 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43572500 1901.0030 10402.9020 6866.9672 87.5049 -81564.3325 641.1828 0.0000 0.0000 24440.5554 -37224.2173 310.5938 -61664.7727 -37045.8057 309.8580 260.7455 278.2217 349109.4319 6.0918 5.4973 PRESSURE: 43573000 262.002 -11.9484 134.588 -11.9484 259.806 -49.6035 134.588 -49.6035 -122.728 GPRESSURE: 43573000 337.497 66.1801 72.7379 -95.7413 104.985 105.076 -116.137 -176.684 -48.3524 PRESSAVG: 43573000 10.5104 15.1074 -18.557 15.1074 -21.4061 13.141 -18.557 13.141 5.59177 GPRESSAVG: 43573000 11.0543 14.7001 -19.5566 15.144 -21.7818 11.5128 -19.0779 14.9048 6.39785 TIMING: 43573000 CPU: 47272.2, 0.00965404/step Wall: 47272.2, 0.00965404/step, 17.2351 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43573000 1897.0310 10368.5225 6880.2033 88.4218 -81571.6977 745.9026 0.0000 0.0000 24348.6273 -37242.9893 309.4255 -61591.6166 -37057.1435 309.2396 133.0266 131.3766 351442.3688 -1.7680 -1.4432 PRESSURE: 43573500 413.823 -231.072 142.905 -231.072 252.053 -323.379 142.905 -323.379 693.227 GPRESSURE: 43573500 465.035 -258.268 59.3856 -83.5746 255.49 -441.628 -2.68474 -62.5799 704.047 PRESSAVG: 43573500 19.7723 17.4617 -78.3671 17.4617 -3.35777 40.8529 -78.3671 40.8529 -0.62457 GPRESSAVG: 43573500 18.3948 16.0886 -78.6091 17.4041 -2.91606 39.2197 -77.0568 38.7691 -1.31841 TIMING: 43573500 CPU: 47277.1, 0.00965548/step Wall: 47277.1, 0.00965548/step, 17.2364 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43573500 1913.0823 10331.7703 6838.9882 85.4668 -81769.0136 906.4965 0.0000 0.0000 24347.2149 -37345.9945 309.4076 -61693.2094 -37174.1853 309.7601 453.0341 474.8570 348348.7844 5.2633 4.7201 LDB: ============= START OF LOAD BALANCING ============== 47281.2 LDB: ============== END OF LOAD BALANCING =============== 47281.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47281.2 LDB: ============= START OF LOAD BALANCING ============== 47281.6 LDB: Largest compute 2465 load 0.040617 is 12.3% of average load 0.330428 LDB: Average compute 0.012453 is 3.8% of average load 0.330428 LDB: TIME 47281.6 LOAD: AVG 0.330428 MAX 0.354104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47281.6 LOAD: AVG 0.330428 MAX 0.354104 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47281.6 LOAD: AVG 0.330428 MAX 0.349566 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47281.6 LDB: =============== DONE WITH MIGRATION ================ 47281.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43574000 237.131 -7.29166 -104.036 -7.29166 386.494 342.817 -104.036 342.817 507.956 GPRESSURE: 43574000 369.538 -200.77 -61.9324 36.23 262.159 339.639 52.4404 188.086 540.883 PRESSAVG: 43574000 22.889 36.1403 75.6341 36.1403 1.6511 25.1326 75.6341 25.1326 -23.8178 GPRESSAVG: 43574000 23.168 34.4616 76.3956 34.8674 1.13356 24.604 76.2144 25.4429 -23.8053 TIMING: 43574000 CPU: 47281.9, 0.0096483/step Wall: 47281.9, 0.0096483/step, 17.2222 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43574000 1900.1917 10517.1474 6784.0265 96.9618 -81637.8477 844.1844 0.0000 0.0000 24391.2511 -37104.0847 309.9672 -61495.3358 -36927.0796 309.7166 377.1935 390.8598 349670.6238 0.2408 0.1654 PRESSURE: 43574500 -503.249 61.4669 352.885 61.4669 166.94 -152.854 352.885 -152.854 -581.479 GPRESSURE: 43574500 -401.37 18.403 373.076 87.5243 169.993 -171.911 502.547 -243.594 -611.645 PRESSAVG: 43574500 -11.3296 6.27578 60.1691 6.27578 84.8751 26.857 60.1691 26.857 -3.73631 GPRESSAVG: 43574500 -11.2542 5.46129 60.7198 8.05606 85.2482 27.5147 60.499 25.9456 -3.04272 TIMING: 43574500 CPU: 47286.7, 0.00972602/step Wall: 47286.7, 0.00972602/step, 17.3596 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43574500 1881.8219 10517.8355 6857.6241 92.8462 -81538.3784 463.3078 0.0000 0.0000 24395.2091 -37329.7337 310.0175 -61724.9428 -37157.5494 309.4642 -305.9291 -281.0073 347834.6529 23.2697 23.6504 PRESSURE: 43575000 -244.024 113.955 122.174 113.955 -44.0616 93.7324 122.174 93.7324 176.598 GPRESSURE: 43575000 -390.862 115.455 137.274 23.7824 -54.8637 198.973 12.641 54.3919 333.264 PRESSAVG: 43575000 -53.3774 35.609 -10.544 35.609 29.5919 -7.4994 -10.544 -7.4994 -19.102 GPRESSAVG: 43575000 -54.1599 38.6155 -7.74774 36.8939 29.9727 -8.24739 -12.1116 -6.65841 -18.8046 TIMING: 43575000 CPU: 47291.7, 0.0098255/step Wall: 47291.7, 0.0098255/step, 17.5358 hours remaining, 3945.199219 MB of memory 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 1881.4024 10445.5695 6874.7625 93.3154 -81545.8488 404.8891 0.0000 0.0000 24476.6550 -37369.2549 311.0525 -61845.9099 -37192.6813 310.0245 -37.1626 -37.4873 348671.1991 -14.2958 -14.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43575000 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 LDB: ============= START OF LOAD BALANCING ============== 47296.8 LDB: ============== END OF LOAD BALANCING =============== 47296.8 LDB: =============== DONE WITH MIGRATION ================ 47296.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47297.2 LDB: Largest compute 77 load 0.042104 is 12.8% of average load 0.329327 LDB: Average compute 0.012452 is 3.8% of average load 0.329327 LDB: TIME 47297.2 LOAD: AVG 0.329327 MAX 0.346878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47297.2 LOAD: AVG 0.329327 MAX 0.346878 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47297.2 LOAD: AVG 0.329327 MAX 0.346878 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47297.2 LDB: =============== DONE WITH MIGRATION ================ 47297.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43575500 126.965 -3.71543 197.868 -3.71544 -0.965331 222.448 197.868 222.448 24.5843 GPRESSURE: 43575500 297.978 -47.9546 246.308 69.5763 10.6932 208.174 204.147 67.9886 -9.24177 PRESSAVG: 43575500 -56.2213 58.159 72.3432 58.159 15.128 -26.0605 72.3432 -26.0605 -31.9582 GPRESSAVG: 43575500 -55.84 58.1747 73.035 59.489 15.0091 -27.1235 72.1675 -25.7085 -32.8864 TIMING: 43575500 CPU: 47296.6, 0.00979815/step Wall: 47296.6, 0.00979815/step, 17.4856 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43575500 1926.7799 10434.8802 6825.3740 99.9565 -81811.6862 628.7636 0.0000 0.0000 24417.5571 -37478.3750 310.3015 -61895.9320 -37294.8828 308.8775 50.1947 99.8098 349294.0385 -24.3505 -24.5724 PRESSURE: 43576000 54.4236 13.4908 -15.9734 13.4908 511.027 -161.975 -15.9734 -161.975 150.89 GPRESSURE: 43576000 71.6296 61.4012 303.983 66.533 447.703 -211.385 -29.3723 -0.909107 192.661 PRESSAVG: 43576000 -31.4363 31.977 17.6896 31.977 -37.3401 -34.4709 17.6896 -34.4709 19.605 GPRESSAVG: 43576000 -29.6618 32.7443 16.8171 30.2864 -38.6002 -35.0048 18.9253 -34.1786 20.1723 TIMING: 43576000 CPU: 47301.4, 0.00975527/step Wall: 47301.4, 0.00975527/step, 17.4077 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43576000 1962.8948 10543.8450 6889.1794 83.8528 -81682.6582 715.4526 0.0000 0.0000 24389.6673 -37097.7663 309.9471 -61487.4336 -36920.5126 309.7091 238.7800 237.3314 349402.2608 -16.3905 -16.0299 PRESSURE: 43576500 266.165 -33.4034 -137.11 -33.4034 443.371 188.039 -137.11 188.039 161.769 GPRESSURE: 43576500 395.554 -15.5981 -93.7439 11.8622 374.918 248.082 -67.1459 184.689 149.664 PRESSAVG: 43576500 -40.0919 15.5542 86.3358 15.5542 20.2417 23.5658 86.3358 23.5658 30.2304 GPRESSAVG: 43576500 -38.9879 17.3636 87.064 15.859 19.4407 23.7189 85.481 21.6467 30.9585 TIMING: 43576500 CPU: 47306.3, 0.00975278/step Wall: 47306.3, 0.00975278/step, 17.4019 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43576500 1930.8892 10475.0685 6912.2990 95.3300 -81552.2990 598.7791 0.0000 0.0000 24173.3827 -37366.5505 307.1985 -61539.9332 -37178.7199 309.5023 290.4348 306.7123 349041.4234 3.4600 3.8038 LDB: ============= START OF LOAD BALANCING ============== 47312.4 LDB: ============== END OF LOAD BALANCING =============== 47312.4 LDB: =============== DONE WITH MIGRATION ================ 47312.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47312.8 LDB: Largest compute 77 load 0.043456 is 13.2% of average load 0.330030 LDB: Average compute 0.012466 is 3.8% of average load 0.330030 LDB: TIME 47312.8 LOAD: AVG 0.33003 MAX 0.358994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47312.8 LOAD: AVG 0.33003 MAX 0.358994 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47312.8 LOAD: AVG 0.33003 MAX 0.348843 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47312.8 LDB: =============== DONE WITH MIGRATION ================ 47312.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43577000 -655.888 -136.754 -270.507 -136.754 -221.967 172.03 -270.507 172.03 -351.377 GPRESSURE: 43577000 -835.32 61.464 -25.7007 -204.301 30.5346 186.908 -196.625 245.992 -334.485 PRESSAVG: 43577000 -7.23243 -1.86433 75.9599 -1.86433 7.83019 72.2107 75.9599 72.2107 12.3838 GPRESSAVG: 43577000 -9.64905 -3.50492 76.6856 -1.72898 8.79783 72.059 77.6276 73.2647 15.0777 TIMING: 43577000 CPU: 47311.2, 0.00971673/step Wall: 47311.2, 0.00971674/step, 17.3363 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43577000 1893.5735 10367.3172 6828.0255 87.5285 -81322.8803 490.0011 0.0000 0.0000 24363.8119 -37292.6227 309.6185 -61656.4346 -37120.8646 309.5526 -409.7440 -379.7569 349274.9860 4.3272 4.7421 PRESSURE: 43577500 -387.75 61.7034 -0.338297 61.7034 -437.275 -168.674 -0.338297 -168.674 237.657 GPRESSURE: 43577500 -493.007 -28.9985 -20.9385 186.652 -364.254 -90.8117 -27.7342 -43.2872 321.33 PRESSAVG: 43577500 35.6167 22.1907 75.2686 22.1907 -11.2116 51.1874 75.2686 51.1874 13.8234 GPRESSAVG: 43577500 34.2212 23.6613 74.7768 21.1308 -10.2947 52.8225 77.1197 48.5275 12.7848 TIMING: 43577500 CPU: 47316, 0.00969495/step Wall: 47316, 0.00969495/step, 17.2961 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43577500 1963.0631 10468.4003 6848.4820 99.9729 -81795.6711 728.5294 0.0000 0.0000 24341.4873 -37345.7361 309.3348 -61687.2234 -37168.0412 309.6230 -195.7891 -178.6437 347917.8731 12.7429 12.2371 PRESSURE: 43578000 -4.01822 -385.859 -167.822 -385.859 138.635 -61.2828 -167.822 -61.2828 -20.7004 GPRESSURE: 43578000 175.266 -334.785 -217.412 -327.913 138.776 -87.0982 -135.052 40.4813 -90.9008 PRESSAVG: 43578000 55.6256 22.1982 16.0801 22.1982 -30.0638 13.3483 16.0801 13.3483 -23.0534 GPRESSAVG: 43578000 55.8756 21.347 18.1276 20.9575 -30.3786 11.5412 14.2708 12.0484 -21.0932 TIMING: 43578000 CPU: 47320.8, 0.0095828/step Wall: 47320.8, 0.0095828/step, 17.0947 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43578000 1887.3018 10492.7113 6889.2314 86.2621 -81564.8855 786.6458 0.0000 0.0000 24554.9810 -36867.7520 312.0479 -61422.7330 -36680.4276 309.4424 37.9722 74.3803 350474.5911 0.8361 1.4679 PRESSURE: 43578500 -199.155 -68.1864 -108.891 -68.1864 -49.1271 -389.074 -108.891 -389.074 39.2785 GPRESSURE: 43578500 -243.366 -11.4121 -78.0868 -180.472 -82.3212 -216.397 8.05754 -315.221 115.726 PRESSAVG: 43578500 -20.3325 6.53472 34.9877 6.53472 -8.35216 4.27482 34.9877 4.27482 -11.6701 GPRESSAVG: 43578500 -18.4715 4.33821 35.2143 6.41067 -7.31515 4.6846 34.9632 5.88762 -11.3135 TIMING: 43578500 CPU: 47325.7, 0.00976497/step Wall: 47325.7, 0.00976497/step, 17.4183 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43578500 1938.1280 10402.4442 6901.8619 88.2823 -81334.3826 593.1302 0.0000 0.0000 24532.7643 -36877.7719 311.7656 -61410.5361 -36708.0623 312.0103 -69.6679 -69.9870 350277.0859 -13.4516 -12.3667 LDB: ============= START OF LOAD BALANCING ============== 47327.9 LDB: ============== END OF LOAD BALANCING =============== 47327.9 LDB: =============== DONE WITH MIGRATION ================ 47327.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47328.3 LDB: Largest compute 77 load 0.041520 is 12.6% of average load 0.328914 LDB: Average compute 0.012441 is 3.8% of average load 0.328914 LDB: TIME 47328.3 LOAD: AVG 0.328914 MAX 0.355409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47328.3 LOAD: AVG 0.328914 MAX 0.355409 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47328.3 LOAD: AVG 0.328914 MAX 0.348001 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47328.3 LDB: =============== DONE WITH MIGRATION ================ 47328.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43579000 514.898 1.68055 53.3251 1.68055 291.382 325.376 53.3251 325.376 78.2998 GPRESSURE: 43579000 593.728 -111.195 41.4684 147.673 197.379 160.542 202.856 267.059 170.476 PRESSAVG: 43579000 51.3909 -46.6651 33.7884 -46.6651 -10.7584 5.27992 33.7884 5.27992 41.3724 GPRESSAVG: 43579000 49.3889 -44.3611 32.1842 -44.5401 -9.85753 4.59529 34.7768 3.37043 40.8611 TIMING: 43579000 CPU: 47330.6, 0.00974375/step Wall: 47330.6, 0.00974375/step, 17.3791 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43579000 1852.7501 10506.8746 6915.1577 81.9093 -81509.6154 635.7734 0.0000 0.0000 24651.8960 -36865.2544 313.2795 -61517.1504 -36690.2274 311.3744 294.8599 320.5277 350599.1645 27.3350 26.7975 PRESSURE: 43579500 -644.242 -48.2348 -105.829 -48.2348 -64.6804 -300.989 -105.829 -300.989 113.859 GPRESSURE: 43579500 -594.845 173.418 -48.4295 -110.501 7.83724 -225.046 -122.824 -272.696 75.6954 PRESSAVG: 43579500 7.80041 -15.8543 -1.01621 -15.8543 38.4028 13.8416 -1.01621 13.8416 -11.3109 GPRESSAVG: 43579500 6.32819 -15.8266 -0.413106 -15.558 39.3989 14.8104 -4.34086 13.4237 -11.7358 TIMING: 43579500 CPU: 47335.4, 0.00971938/step Wall: 47335.4, 0.00971938/step, 17.3342 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43579500 1909.6225 10348.9584 6850.1739 84.8829 -81308.6412 483.8423 0.0000 0.0000 24378.3520 -37252.8094 309.8033 -61631.1613 -37073.4697 310.9599 -198.3545 -170.4376 349839.3595 11.6308 11.3304 PRESSURE: 43580000 200.381 -243.628 -222.384 -243.628 741.316 -33.1713 -222.384 -33.1713 225.494 GPRESSURE: 43580000 339.21 -44.9182 -122.416 -346.137 762.007 -42.1554 -133.544 9.75453 107.772 PRESSAVG: 43580000 -50.4222 -10.6325 11.7688 -10.6325 -6.20919 -47.918 11.7688 -47.918 -22.5208 GPRESSAVG: 43580000 -51.7247 -9.18201 12.245 -10.0565 -7.2681 -49.6341 10.6672 -47.1087 -21.7268 TIMING: 43580000 CPU: 47340.3, 0.00971629/step Wall: 47340.3, 0.00971629/step, 17.3274 hours remaining, 3945.199219 MB of memory 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 1902.0538 10330.2318 6897.7018 88.6859 -81368.7253 627.9676 0.0000 0.0000 24408.0459 -37114.0385 310.1806 -61522.0844 -36941.5095 309.3694 389.0637 402.9965 349760.6259 -26.3841 -26.9065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43580000 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 LDB: ============= START OF LOAD BALANCING ============== 47343.5 LDB: ============== END OF LOAD BALANCING =============== 47343.5 LDB: =============== DONE WITH MIGRATION ================ 47343.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47343.8 LDB: Largest compute 2577 load 0.042494 is 12.9% of average load 0.329149 LDB: Average compute 0.012461 is 3.8% of average load 0.329149 LDB: TIME 47343.8 LOAD: AVG 0.329149 MAX 0.357298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47343.8 LOAD: AVG 0.329149 MAX 0.357298 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47343.9 LOAD: AVG 0.329149 MAX 0.348103 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47343.9 LDB: =============== DONE WITH MIGRATION ================ 47343.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43580500 -172.158 309.009 348.044 309.009 314.303 322.743 348.044 322.743 -304.202 GPRESSURE: 43580500 -45.5911 224.868 396.286 145.863 183.406 280.566 239.033 313.251 -229.648 PRESSAVG: 43580500 36.4947 -5.08856 20.0762 -5.08856 6.68961 10.8527 20.0762 10.8527 -25.5529 GPRESSAVG: 43580500 36.0286 -2.81706 19.2618 -6.99541 6.12053 13.9304 21.3932 9.02868 -25.381 TIMING: 43580500 CPU: 47345.2, 0.00976609/step Wall: 47345.2, 0.00976609/step, 17.4148 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43580500 1949.9091 10476.4822 6906.6531 91.5565 -81444.7597 721.9606 0.0000 0.0000 24369.1306 -36929.0675 309.6861 -61298.1982 -36759.3227 310.5232 -54.0190 -30.6111 349415.4711 5.8771 5.5894 PRESSURE: 43581000 -103.643 -215.497 171.646 -215.497 478.518 133.65 171.646 133.65 -352.945 GPRESSURE: 43581000 -11.6965 -200.801 163.106 -251.264 289.527 316.123 141.517 176.815 -144.416 PRESSAVG: 43581000 -5.25511 49.2142 -62.8714 49.2142 16.449 54.5388 -62.8714 54.5388 10.9941 GPRESSAVG: 43581000 -6.78414 46.3539 -61.9052 49.4937 18.7412 55.4726 -64.4857 51.66 11.895 TIMING: 43581000 CPU: 47350, 0.00973694/step Wall: 47350, 0.00973694/step, 17.3615 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43581000 1904.2159 10467.8526 6856.1944 89.6513 -81872.0588 940.6163 0.0000 0.0000 24471.6298 -37141.8985 310.9887 -61613.5283 -36969.0319 309.7630 7.3099 44.4715 349436.6244 7.3960 7.9507 PRESSURE: 43581500 43.8921 -40.8045 -135.927 -40.8045 125.904 321.772 -135.927 321.772 72.8238 GPRESSURE: 43581500 42.1503 -6.81507 -115.709 -14.2112 244.901 233.255 -121.954 183.674 65.2179 PRESSAVG: 43581500 27.9891 -29.3257 -53.6401 -29.3257 20.7803 45.2655 -53.6401 45.2655 -1.74088 GPRESSAVG: 43581500 28.0841 -28.7095 -53.3612 -30.3409 20.3874 43.8946 -54.6364 45.1289 -0.888096 TIMING: 43581500 CPU: 47354.9, 0.00967984/step Wall: 47354.9, 0.00967984/step, 17.2583 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43581500 1893.3974 10347.3385 6883.4826 77.5142 -81471.8600 725.5690 0.0000 0.0000 24311.8248 -37232.7334 308.9578 -61544.5582 -37054.9573 309.8791 80.8733 117.4231 350121.0996 15.6762 15.8611 LDB: ============= START OF LOAD BALANCING ============== 47359 LDB: ============== END OF LOAD BALANCING =============== 47359 LDB: =============== DONE WITH MIGRATION ================ 47359 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47359.4 LDB: Largest compute 109 load 0.042727 is 13.0% of average load 0.329808 LDB: Average compute 0.012442 is 3.8% of average load 0.329808 LDB: TIME 47359.4 LOAD: AVG 0.329808 MAX 0.358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47359.4 LOAD: AVG 0.329808 MAX 0.358 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47359.4 LOAD: AVG 0.329808 MAX 0.349275 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47359.4 LDB: =============== DONE WITH MIGRATION ================ 47359.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43582000 -30.8369 45.8521 284.345 45.8521 483.349 -39.4079 284.345 -39.4079 321.769 GPRESSURE: 43582000 -48.1804 79.6578 348.984 -13.7755 514.766 -91.4897 467.88 47.9906 381.68 PRESSAVG: 43582000 -8.03912 7.56559 -28.6619 7.56559 13.7267 3.41686 -28.6619 3.41686 -22.2802 GPRESSAVG: 43582000 -9.2358 7.02281 -27.6941 7.98098 13.6968 4.15349 -26.341 1.56363 -22.5615 TIMING: 43582000 CPU: 47359.7, 0.00972008/step Wall: 47359.7, 0.00972008/step, 17.3287 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43582000 1952.2808 10240.3135 6945.0689 101.9412 -81497.6253 686.2316 0.0000 0.0000 24504.1487 -37067.6406 311.4019 -61571.7893 -36886.4400 310.1470 258.0937 282.7553 350167.4167 -5.5309 -6.0335 PRESSURE: 43582500 -284.286 17.1426 107.402 17.1426 -206.184 -265.268 107.402 -265.268 -554.477 GPRESSURE: 43582500 -186.072 102.171 168.963 -67.2128 -146.011 7.83531 -111.13 -166.712 -646.836 PRESSAVG: 43582500 -36.1221 42.0713 10.2647 42.0713 0.0685753 -43.635 10.2647 -43.635 -14.189 GPRESSAVG: 43582500 -35.801 41.0208 10.7361 42.2324 0.991134 -43.882 10.2217 -41.7051 -15.1116 TIMING: 43582500 CPU: 47364.6, 0.00971406/step Wall: 47364.6, 0.00971406/step, 17.3167 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43582500 1915.7217 10494.9051 6969.0625 88.2266 -81521.6034 677.6339 0.0000 0.0000 24649.0695 -36726.9841 313.2436 -61376.0536 -36553.5867 310.3868 -348.3159 -326.3064 351048.0570 -16.7475 -16.6405 PRESSURE: 43583000 -717.628 -126.512 -143.667 -126.512 -385.393 -33.7513 -143.667 -33.7513 -531.846 GPRESSURE: 43583000 -629.706 -106.62 -244.736 -202.444 -377.886 -119.771 -77.3613 -88.6903 -519.713 PRESSAVG: 43583000 22.8533 9.85039 28.2942 9.85039 5.8634 -22.6612 28.2942 -22.6612 -21.5273 GPRESSAVG: 43583000 21.9875 8.42188 26.4968 10.3817 8.63846 -20.9949 31.4529 -24.3867 -21.1311 TIMING: 43583000 CPU: 47369.5, 0.00972426/step Wall: 47369.5, 0.00972426/step, 17.3335 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43583000 1941.9439 10428.8652 6879.2300 99.9744 -81072.4769 455.3254 0.0000 0.0000 24441.8240 -36825.3139 310.6099 -61267.1380 -36642.7428 311.5082 -544.9557 -509.1019 351513.1457 2.3965 3.1650 LDB: ============= START OF LOAD BALANCING ============== 47374.5 LDB: ============== END OF LOAD BALANCING =============== 47374.5 LDB: =============== DONE WITH MIGRATION ================ 47374.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47374.9 LDB: Largest compute 2465 load 0.040514 is 12.3% of average load 0.329794 LDB: Average compute 0.012455 is 3.8% of average load 0.329794 LDB: TIME 47374.9 LOAD: AVG 0.329794 MAX 0.356172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47374.9 LOAD: AVG 0.329794 MAX 0.356172 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47374.9 LOAD: AVG 0.329794 MAX 0.349089 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47374.9 LDB: =============== DONE WITH MIGRATION ================ 47374.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43583500 -125.584 -175.796 -33.9618 -175.796 442.822 24.0278 -33.9618 24.0278 76.3482 GPRESSURE: 43583500 47.5212 -159.643 88.1986 -216.735 404.223 126.833 -166.848 52.4921 30.0549 PRESSAVG: 43583500 -6.52442 -25.4736 22.8671 -25.4736 16.9203 -39.0261 22.8671 -39.0261 37.7043 GPRESSAVG: 43583500 -5.85049 -24.5753 24.5497 -23.497 15.6457 -38.6303 21.5941 -39.1485 37.0566 TIMING: 43583500 CPU: 47374.3, 0.00970045/step Wall: 47374.3, 0.00970045/step, 17.2897 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43583500 1973.8481 10469.9881 6925.5395 87.2018 -81499.8324 808.4160 0.0000 0.0000 24446.6133 -36788.2255 310.6707 -61234.8388 -36610.1669 311.3163 131.1955 160.5997 350018.0321 16.0334 15.6173 PRESSURE: 43584000 -494.597 -53.0054 -1.1214 -53.0054 -274.185 149.783 -1.1214 149.783 -226.334 GPRESSURE: 43584000 -585.551 -218.326 -50.0494 16.9007 -248.839 137.741 -27.5921 317.826 -101.494 PRESSAVG: 43584000 -40.8873 42.5409 22.848 42.5409 31.9309 1.04707 22.848 1.04707 -18.595 GPRESSAVG: 43584000 -41.6767 42.7933 22.0673 40.7516 33.0667 0.0031886 23.4062 0.277253 -19.1243 TIMING: 43584000 CPU: 47379.1, 0.00965175/step Wall: 47379.1, 0.00965176/step, 17.2016 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43584000 1952.9147 10456.4270 6930.3910 87.4237 -81315.5436 594.8919 0.0000 0.0000 24454.8630 -36838.6323 310.7756 -61293.4953 -36661.4086 311.0624 -331.7053 -311.9616 351515.0462 -9.1838 -9.2448 PRESSURE: 43584500 232.621 112.958 274.559 112.958 60.2337 -21.288 274.559 -21.288 340.235 GPRESSURE: 43584500 311.399 81.3985 417.712 145.449 67.0994 -154.53 318.105 6.68752 343.394 PRESSAVG: 43584500 -25.2287 26.2011 27.6835 26.2011 -9.40795 -40.0359 27.6835 -40.0359 8.652 GPRESSAVG: 43584500 -25.6335 24.1808 27.5832 25.4508 -6.31237 -39.1204 28.0022 -39.1055 6.38736 TIMING: 43584500 CPU: 47384, 0.00972585/step Wall: 47384, 0.00972585/step, 17.3323 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43584500 1947.4326 10528.9197 6913.3361 76.6228 -81772.0387 798.3114 0.0000 0.0000 24536.1668 -36971.2494 311.8088 -61507.4162 -36804.7190 311.5701 211.0298 240.6307 349342.7989 -8.6616 -8.5195 LDB: ============= START OF LOAD BALANCING ============== 47390 LDB: ============== END OF LOAD BALANCING =============== 47390 LDB: =============== DONE WITH MIGRATION ================ 47390 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47390.4 LDB: Largest compute 2464 load 0.041048 is 12.4% of average load 0.329923 LDB: Average compute 0.012490 is 3.8% of average load 0.329923 LDB: TIME 47390.4 LOAD: AVG 0.329923 MAX 0.357939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47390.4 LOAD: AVG 0.329923 MAX 0.357939 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47390.4 LOAD: AVG 0.329923 MAX 0.348932 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47390.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47390.5 PRESSURE: 43585000 -124.998 -93.9372 149.678 -93.9372 358.438 -104.734 149.678 -104.734 -228.116 GPRESSURE: 43585000 -36.7628 -179.806 193.493 -141.876 459.757 41.3702 161.034 -203.124 -315.336 PRESSAVG: 43585000 -32.5439 -68.3634 5.58184 -68.3634 10.5803 8.36912 5.58184 8.36912 18.0063 GPRESSAVG: 43585000 -32.2867 -64.0307 5.69488 -69.5697 10.4098 8.10476 3.77285 7.50797 17.5295 TIMING: 43585000 CPU: 47388.8, 0.00970342/step Wall: 47388.8, 0.00970342/step, 17.2909 hours remaining, 3945.199219 MB of memory 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 1901.4012 10501.2085 6916.1949 96.1144 -81183.4564 495.1147 0.0000 0.0000 24392.4465 -36880.9762 309.9824 -61273.4227 -36705.2057 310.7388 1.7746 35.8861 350310.2008 -1.3191 -1.4491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43585000 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: 43585500 -108.664 -111.989 -319.456 -111.989 -258.718 232.486 -319.456 232.486 -600.589 GPRESSURE: 43585500 -89.1148 -75.5467 -332.525 -279.858 -443.057 281.489 -149.087 261.093 -436.297 PRESSAVG: 43585500 14.945 -47.0665 -6.17728 -47.0665 31.769 -13.6453 -6.17728 -13.6453 -2.07404 GPRESSAVG: 43585500 14.0481 -46.7473 -8.45326 -46.5838 29.2087 -13.4286 -4.04082 -12.6052 -2.66508 TIMING: 43585500 CPU: 47393.7, 0.0096905/step Wall: 47393.7, 0.0096905/step, 17.2666 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43585500 1897.3529 10483.7465 6880.8474 80.7010 -81157.4018 371.0185 0.0000 0.0000 24348.0662 -37095.6693 309.4184 -61443.7355 -36920.6998 310.9323 -322.6573 -322.8229 350125.4233 14.8800 13.5306 PRESSURE: 43586000 952.72 -136.184 187.445 -136.184 640.662 231.451 187.445 231.451 878.096 GPRESSURE: 43586000 1108.01 45.2524 -96.9003 -200.107 514.554 204.537 335.179 117.321 920.607 PRESSAVG: 43586000 2.22798 -61.6394 48.9789 -61.6394 -7.78361 59.5711 48.9789 59.5711 -4.20677 GPRESSAVG: 43586000 0.824468 -62.3499 49.1692 -62.442 -7.65052 60.69 48.9419 56.9046 -2.85936 TIMING: 43586000 CPU: 47398.5, 0.00961092/step Wall: 47398.5, 0.00961092/step, 17.1235 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43586000 1886.5467 10598.7025 6923.3547 81.5119 -81695.0444 867.0787 0.0000 0.0000 24422.5953 -36915.2546 310.3655 -61337.8499 -36741.0341 310.7850 823.8259 847.7224 348414.6137 -3.2541 -3.2285 PRESSURE: 43586500 -202.116 75.4015 401.977 75.4015 44.2167 188.289 401.977 188.289 319.537 GPRESSURE: 43586500 -290.821 52.3988 413.266 176.953 178.565 193.614 215.913 193.901 255.871 PRESSAVG: 43586500 -19.4013 -18.9185 56.4133 -18.9185 48.7736 44.8655 56.4133 44.8655 -4.7472 GPRESSAVG: 43586500 -20.1861 -19.5158 57.2086 -17.7705 48.7716 45.7795 54.2097 45.5809 -5.9136 TIMING: 43586500 CPU: 47403.3, 0.00959742/step Wall: 47403.3, 0.00959741/step, 17.0981 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43586500 1935.6123 10525.5193 6896.7931 81.6996 -81756.8884 764.4956 0.0000 0.0000 24455.6752 -37097.0933 310.7859 -61552.7685 -36933.4443 309.8997 53.8793 47.8717 349895.1135 8.2084 7.5573 LDB: ============= START OF LOAD BALANCING ============== 47405.5 LDB: ============== END OF LOAD BALANCING =============== 47405.5 LDB: =============== DONE WITH MIGRATION ================ 47405.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47405.9 LDB: Largest compute 2464 load 0.046244 is 14.0% of average load 0.330871 LDB: Average compute 0.012473 is 3.8% of average load 0.330871 LDB: TIME 47405.9 LOAD: AVG 0.330871 MAX 0.354078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47405.9 LOAD: AVG 0.330871 MAX 0.354078 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47405.9 LOAD: AVG 0.330871 MAX 0.350382 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47405.9 LDB: =============== DONE WITH MIGRATION ================ 47405.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43587000 -742.514 574.512 94.1771 574.512 -224.21 86.6476 94.1771 86.6476 -312.81 GPRESSURE: 43587000 -676.326 459.993 47.787 352.226 -77.1849 179.913 84.802 -13.9676 -402.793 PRESSAVG: 43587000 19.2312 20.2848 30.2398 20.2848 6.40235 -3.34845 30.2398 -3.34845 -23.6695 GPRESSAVG: 43587000 19.6698 19.8836 30.2609 20.247 5.003 -2.82406 29.557 -4.94922 -23.8747 TIMING: 43587000 CPU: 47408.1, 0.00964487/step Wall: 47408.1, 0.00964487/step, 17.1813 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43587000 1962.6519 10428.8587 6916.5271 71.6047 -81340.0764 583.9849 0.0000 0.0000 24320.6162 -37055.8329 309.0696 -61376.4492 -36874.8358 309.6704 -426.5113 -385.4347 351463.0727 0.6547 0.2660 PRESSURE: 43587500 -545.019 -122.189 98.0407 -122.189 -265.994 393.783 98.0407 393.783 -715.64 GPRESSURE: 43587500 -355.387 -152.568 -30.9794 -117.759 -413.483 408.888 -1.58296 127.869 -680.59 PRESSAVG: 43587500 34.2637 -0.140744 -57.4923 -0.140744 6.77866 67.8114 -57.4923 67.8114 -15.7453 GPRESSAVG: 43587500 31.3588 0.857405 -59.1242 -0.28804 7.34232 65.0861 -57.1677 66.7426 -13.6509 TIMING: 43587500 CPU: 47412.9, 0.00958252/step Wall: 47412.9, 0.00958252/step, 17.0689 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43587500 1926.9943 10451.8428 6895.3999 85.4055 -81199.7310 369.2815 0.0000 0.0000 24523.2204 -36947.5867 311.6443 -61470.8071 -36761.7979 310.6098 -508.8841 -483.1534 351101.8813 8.4324 8.3501 PRESSURE: 43588000 -114.567 129.008 -53.7539 129.008 -588.742 -173.533 -53.7539 -173.533 125.856 GPRESSURE: 43588000 -121.721 85.0028 -9.03367 57.4444 -548.726 -56.8647 -33.5683 -199.841 180.379 PRESSAVG: 43588000 4.35015 -26.2471 -36.0429 -26.2471 -2.57792 30.088 -36.0429 30.088 4.14294 GPRESSAVG: 43588000 5.01208 -27.7728 -36.077 -27.415 -2.44772 30.7099 -37.198 28.7638 4.01025 TIMING: 43588000 CPU: 47417.7, 0.00957693/step Wall: 47417.7, 0.00957693/step, 17.0576 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43588000 1976.9513 10499.5327 6931.9625 99.8479 -81643.2033 686.2117 0.0000 0.0000 24375.9161 -37072.7811 309.7723 -61448.6972 -36903.3788 310.1669 -192.4843 -163.3560 349423.3584 1.9717 2.1915 LDB: ============= START OF LOAD BALANCING ============== 47420.8 LDB: ============== END OF LOAD BALANCING =============== 47420.8 LDB: =============== DONE WITH MIGRATION ================ 47420.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47421.2 LDB: Largest compute 77 load 0.041869 is 12.7% of average load 0.328681 LDB: Average compute 0.012447 is 3.8% of average load 0.328681 LDB: TIME 47421.2 LOAD: AVG 0.328681 MAX 0.360452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47421.2 LOAD: AVG 0.328681 MAX 0.360452 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47421.2 LOAD: AVG 0.328681 MAX 0.34809 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47421.2 LDB: =============== DONE WITH MIGRATION ================ 47421.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43588500 32.3456 -311.555 115.491 -311.555 305.222 89.5165 115.491 89.5165 228.335 GPRESSURE: 43588500 119.825 -331.259 74.8233 -319.055 410.821 168.724 148.914 -101.41 76.3701 PRESSAVG: 43588500 -27.0922 -33.9983 13.4977 -33.9983 39.6256 -50.8254 13.4977 -50.8254 16.6925 GPRESSAVG: 43588500 -26.7147 -34.532 13.0844 -31.8291 40.4431 -51.6486 13.0092 -49.2642 15.1938 TIMING: 43588500 CPU: 47422.5, 0.00964124/step Wall: 47422.5, 0.00964124/step, 17.1708 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43588500 1932.8055 10352.5511 6935.0155 94.0409 -81381.6190 710.6677 0.0000 0.0000 24475.9684 -36880.5699 311.0438 -61356.5383 -36698.1165 310.2376 188.6340 202.3387 349569.7896 9.7420 9.6407 PRESSURE: 43589000 1071.97 189.327 -58.536 189.327 1047.73 8.0604 -58.536 8.0604 669.696 GPRESSURE: 43589000 1159.61 279.073 42.4947 125.872 915.858 -96.9452 -242.56 68.9168 720.915 PRESSAVG: 43589000 -16.4331 -28.7382 33.6162 -28.7382 1.83159 13.9062 33.6162 13.9062 -13.3622 GPRESSAVG: 43589000 -15.6553 -27.7675 33.3535 -29.0561 0.505397 13.7202 35.7093 13.6479 -11.5738 TIMING: 43589000 CPU: 47427.3, 0.00964567/step Wall: 47427.3, 0.00964567/step, 17.1773 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43589000 1834.8293 10510.3617 6908.8655 99.1606 -81566.2567 911.4964 0.0000 0.0000 24451.6784 -36849.8647 310.7351 -61301.5431 -36672.4621 310.7662 929.7992 932.1275 350396.2470 -9.3212 -8.9079 PRESSURE: 43589500 -420.058 -300.313 -274.867 -300.313 -211.018 -68.7525 -274.867 -68.7525 -230.275 GPRESSURE: 43589500 -353.623 -186.309 -145.485 -298.097 -209.542 21.1438 -155.827 -94.0078 -242.274 PRESSAVG: 43589500 -67.4802 34.3625 10.7611 34.3625 69.8121 18.7477 10.7611 18.7477 -35.8156 GPRESSAVG: 43589500 -66.7435 33.7177 13.5858 34.0186 71.5115 18.6926 11.45 19.9297 -35.9578 TIMING: 43589500 CPU: 47432.1, 0.00958541/step Wall: 47432.1, 0.00958541/step, 17.0687 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43589500 1910.5679 10539.2770 6902.9285 86.5173 -81290.9400 549.3415 0.0000 0.0000 24378.9297 -36923.3782 309.8106 -61302.3078 -36749.9346 310.8809 -287.1167 -268.4796 352181.8403 -11.1613 -10.3966 LDB: ============= START OF LOAD BALANCING ============== 47436.3 LDB: ============== END OF LOAD BALANCING =============== 47436.3 LDB: =============== DONE WITH MIGRATION ================ 47436.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47436.6 LDB: Largest compute 77 load 0.042265 is 12.8% of average load 0.330378 LDB: Average compute 0.012472 is 3.8% of average load 0.330378 LDB: TIME 47436.6 LOAD: AVG 0.330378 MAX 0.35492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47436.6 LOAD: AVG 0.330378 MAX 0.35492 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47436.6 LOAD: AVG 0.330378 MAX 0.349851 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47436.7 LDB: =============== DONE WITH MIGRATION ================ 47436.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43590000 -511.312 -141.46 -118.022 -141.46 -654.618 151.876 -118.022 151.876 -421.222 GPRESSURE: 43590000 -490.879 -225.148 -169.614 -94.7797 -622.691 173.427 -98.6229 131.426 -457.135 PRESSAVG: 43590000 28.7405 -22.2406 -18.4066 -22.2406 -5.50294 1.01788 -18.4066 1.01788 27.9941 GPRESSAVG: 43590000 27.0621 -23.2903 -20.4731 -19.4757 -5.21426 1.33885 -19.4523 0.366721 27.9895 TIMING: 43590000 CPU: 47437, 0.00966442/step Wall: 47437, 0.00966442/step, 17.208 hours remaining, 3945.199219 MB of memory 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 1991.7349 10383.8111 6878.6384 81.5518 -81528.1395 652.5655 0.0000 0.0000 24642.7740 -36897.0639 313.1636 -61539.8378 -36717.5112 310.9673 -529.0506 -523.5682 350590.6053 17.0772 16.6124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43590000 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: 43590500 -7.64312 182.698 -157.006 182.698 -113.437 -181.208 -157.006 -181.208 366.781 GPRESSURE: 43590500 -63.7766 22.1229 -49.0286 146.812 -57.1694 -71.2903 -207.163 -158.842 412.306 PRESSAVG: 43590500 43.3542 27.3818 -0.386292 27.3818 -14.6618 -14.4835 -0.386292 -14.4835 -22.1128 GPRESSAVG: 43590500 42.3521 26.1344 -0.750534 26.2893 -15.7489 -15.3188 1.43935 -16.8416 -20.7874 TIMING: 43590500 CPU: 47441.8, 0.00968835/step Wall: 47441.8, 0.00968835/step, 17.2493 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43590500 1878.6637 10434.2670 6939.0300 86.7152 -81870.2684 910.0333 0.0000 0.0000 24276.5442 -37345.0150 308.5095 -61621.5592 -37174.0422 310.5326 81.9001 97.1199 350466.0119 2.1932 1.9386 PRESSURE: 43591000 23.5931 -50.9409 -244.998 -50.9409 -87.4503 -251.755 -244.998 -251.755 -186.12 GPRESSURE: 43591000 -58.8541 76.85 -215.26 -207.213 53.7367 -385.315 -121.62 -147.835 -214.81 PRESSAVG: 43591000 -11.5945 -105.177 -26.0357 -105.177 29.3813 -23.492 -26.0357 -23.492 -18.4822 GPRESSAVG: 43591000 -12.8652 -106.029 -26.2905 -105.507 30.388 -24.5519 -26.674 -21.6279 -19.1621 TIMING: 43591000 CPU: 47446.6, 0.00959319/step Wall: 47446.6, 0.00959319/step, 17.0785 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43591000 1859.2010 10389.1974 6938.8802 90.2780 -81742.2985 932.4196 0.0000 0.0000 24473.8187 -37058.5037 311.0165 -61532.3223 -36880.7212 309.1841 -83.3257 -73.3091 349716.6911 -0.2318 -0.5464 LDB: ============= START OF LOAD BALANCING ============== 47451.7 LDB: ============== END OF LOAD BALANCING =============== 47451.7 LDB: =============== DONE WITH MIGRATION ================ 47451.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47452.1 LDB: Largest compute 77 load 0.044719 is 13.5% of average load 0.330342 LDB: Average compute 0.012436 is 3.8% of average load 0.330342 LDB: TIME 47452.1 LOAD: AVG 0.330342 MAX 0.359334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47452.1 LOAD: AVG 0.330342 MAX 0.359334 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47452.1 LOAD: AVG 0.330342 MAX 0.348795 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47452.1 LDB: =============== DONE WITH MIGRATION ================ 47452.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43591500 -176.157 -104.449 -155.14 -104.449 103.583 -366.757 -155.14 -366.757 -15.5033 GPRESSURE: 43591500 -233.929 33.5223 -56.8292 -58.878 84.9885 -428.22 -56.9943 -175.194 114.997 PRESSAVG: 43591500 -13.2878 -25.9386 -47.5627 -25.9386 -50.5513 0.559818 -47.5627 0.559818 3.3535 GPRESSAVG: 43591500 -12.6533 -25.7815 -47.7577 -25.6272 -50.0237 0.134498 -48.1778 2.23394 3.9932 TIMING: 43591500 CPU: 47451.4, 0.00967734/step Wall: 47451.4, 0.00967734/step, 17.227 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43591500 1898.6556 10399.9138 6918.7577 78.9549 -81152.4710 711.3891 0.0000 0.0000 24283.6565 -36861.1435 308.5999 -61144.8000 -36688.1974 309.8243 -29.3592 -11.3146 351101.1041 -20.1619 -19.5613 PRESSURE: 43592000 -327.817 -44.2001 -267.663 -44.2001 288.567 -383.283 -267.663 -383.283 359.47 GPRESSURE: 43592000 -184.533 104.095 -262.813 -119.919 232.236 -375.742 -140.745 -244.137 391.133 PRESSAVG: 43592000 1.01047 -42.1321 -19.0614 -42.1321 -13.6137 -24.0758 -19.0614 -24.0758 -15.8445 GPRESSAVG: 43592000 0.398856 -42.4138 -18.9032 -42.7696 -13.6385 -23.7072 -16.5801 -25.5049 -16.3095 TIMING: 43592000 CPU: 47456.2, 0.00957837/step Wall: 47456.2, 0.00957837/step, 17.0495 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43592000 1942.0541 10497.1687 6889.5360 74.2291 -81704.7344 959.7503 0.0000 0.0000 24454.6727 -36887.3235 310.7732 -61341.9962 -36704.6221 310.7359 106.7403 146.2784 351794.2656 -9.4826 -9.8497 PRESSURE: 43592500 137.566 -328.772 39.2149 -328.772 64.9104 404.182 39.2149 404.182 -9.83099 GPRESSURE: 43592500 237.926 -545.751 217.809 -105.499 -51.7238 507.244 195.845 207.279 114.94 PRESSAVG: 43592500 -31.6574 -105.257 11.4514 -105.257 -16.209 3.42201 11.4514 3.42201 -15.4197 GPRESSAVG: 43592500 -30.9385 -106.353 12.5828 -105.976 -16.8457 3.43802 10.2319 2.8457 -15.7965 TIMING: 43592500 CPU: 47461, 0.0095903/step Wall: 47461, 0.00959029/step, 17.0694 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43592500 1941.2980 10383.2580 6915.5386 81.4541 -81045.9941 631.7685 0.0000 0.0000 24279.1940 -36813.4830 308.5432 -61092.6770 -36632.6991 310.4525 64.2150 100.3805 352715.7829 -21.0953 -21.1936 LDB: ============= START OF LOAD BALANCING ============== 47467.1 LDB: ============== END OF LOAD BALANCING =============== 47467.1 LDB: =============== DONE WITH MIGRATION ================ 47467.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47467.4 LDB: Largest compute 2464 load 0.041016 is 12.5% of average load 0.329220 LDB: Average compute 0.012432 is 3.8% of average load 0.329220 LDB: TIME 47467.4 LOAD: AVG 0.32922 MAX 0.35275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47467.4 LOAD: AVG 0.32922 MAX 0.35275 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47467.4 LOAD: AVG 0.32922 MAX 0.348764 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47467.4 LDB: =============== DONE WITH MIGRATION ================ 47467.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43593000 -96.435 -292.719 -32.1389 -292.719 -72.8396 -71.0891 -32.1389 -71.0891 -124.648 GPRESSURE: 43593000 -143.537 -102.859 -130.485 -249.085 -107.928 -59.4931 -86.5646 -179.327 11.3025 PRESSAVG: 43593000 -34.893 -60.1789 -0.995589 -60.1789 55.4886 16.5569 -0.995589 16.5569 -18.6029 GPRESSAVG: 43593000 -35.4869 -58.5602 -1.36085 -60.9967 55.7862 16.4179 -1.41291 15.3259 -19.4135 TIMING: 43593000 CPU: 47465.8, 0.00962569/step Wall: 47465.8, 0.00962569/step, 17.1311 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43593000 1917.0490 10546.9515 6903.3377 91.4932 -81439.1613 663.4974 0.0000 0.0000 24409.8545 -36906.9780 310.2036 -61316.8325 -36732.0714 310.6024 -97.9740 -80.0540 351827.0275 0.6642 0.2952 PRESSURE: 43593500 -72.815 -576.346 173.963 -576.346 143.179 -195.993 173.963 -195.993 -176.2 GPRESSURE: 43593500 -45.6964 -416.996 325.255 -536.63 301.676 -135.622 -79.3137 -207.851 -245.198 PRESSAVG: 43593500 7.02421 -55.3358 -6.38379 -55.3358 -25.8367 32.5585 -6.38379 32.5585 8.16375 GPRESSAVG: 43593500 7.82844 -55.2281 -6.71559 -56.3342 -27.0337 33.4536 -8.09224 33.4066 9.25015 TIMING: 43593500 CPU: 47470.6, 0.009594/step Wall: 47470.6, 0.009594/step, 17.0733 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43593500 1963.3588 10355.9558 6932.1031 103.4452 -81614.5847 733.0367 0.0000 0.0000 24376.2858 -37150.3993 309.7770 -61526.6851 -36966.7036 309.8849 -35.2785 3.5936 350839.7131 -3.5496 -3.3184 PRESSURE: 43594000 126.847 -15.0707 251.519 -15.0707 -191.769 96.787 251.519 96.787 82.0741 GPRESSURE: 43594000 32.51 -173.362 304.465 95.0644 -111.24 -12.1494 106.136 164.112 153.969 PRESSAVG: 43594000 -25.7725 -14.3039 -27.5714 -14.3039 1.78585 -10.069 -27.5714 -10.069 -15.4851 GPRESSAVG: 43594000 -23.9288 -13.752 -26.1958 -13.8753 1.20004 -10.2171 -28.62 -9.43755 -16.0699 TIMING: 43594000 CPU: 47475.5, 0.00963503/step Wall: 47475.5, 0.00963503/step, 17.145 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43594000 1925.2002 10369.8335 6905.3950 77.2878 -81384.2386 575.3646 0.0000 0.0000 24359.0746 -37172.0829 309.5583 -61531.1575 -36992.7182 309.5674 5.7174 25.0796 350191.6874 -13.1573 -12.9329 PRESSURE: 43594500 -712.892 68.4767 215.453 68.4767 -192.06 248.702 215.453 248.702 44.9562 GPRESSURE: 43594500 -660.484 9.91744 53.0531 173.549 -145.731 245.809 87.9747 237.01 -65.6935 PRESSAVG: 43594500 -72.0342 -33.0051 6.13602 -33.0051 63.3753 -10.6072 6.13602 -10.6072 -13.2971 GPRESSAVG: 43594500 -71.8462 -30.8941 4.84754 -33.9224 62.2376 -11.1578 6.23219 -10.0727 -11.6167 TIMING: 43594500 CPU: 47480.3, 0.00967185/step Wall: 47480.3, 0.00967185/step, 17.2092 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43594500 1932.4148 10410.1241 6882.6202 89.4880 -81332.9926 578.2953 0.0000 0.0000 24555.5138 -36884.5365 312.0547 -61440.0503 -36695.8482 309.6047 -286.6653 -290.6362 350422.5838 -7.3187 -7.0751 LDB: ============= START OF LOAD BALANCING ============== 47482.5 LDB: ============== END OF LOAD BALANCING =============== 47482.5 LDB: =============== DONE WITH MIGRATION ================ 47482.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47482.9 LDB: Largest compute 77 load 0.044779 is 13.5% of average load 0.330970 LDB: Average compute 0.012451 is 3.8% of average load 0.330970 LDB: TIME 47482.9 LOAD: AVG 0.33097 MAX 0.367221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47482.9 LOAD: AVG 0.33097 MAX 0.367221 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47482.9 LOAD: AVG 0.33097 MAX 0.350132 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47482.9 LDB: =============== DONE WITH MIGRATION ================ 47482.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43595000 WRITING COORDINATES TO RESTART FILE AT STEP 43595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43595000 11.3905 434.265 -432.437 434.265 -509.743 307.142 -432.437 307.142 -365.666 GPRESSURE: 43595000 -50.507 310.991 -137.453 240.005 -495.238 394.012 -211.853 306.69 -265.428 PRESSAVG: 43595000 43.4605 -61.9924 -55.0468 -61.9924 -31.9515 29.7504 -55.0468 29.7504 3.36171 GPRESSAVG: 43595000 43.0866 -63.7217 -57.4625 -62.6533 -30.781 28.5133 -57.763 30.5536 0.527907 TIMING: 43595000 CPU: 47485.2, 0.00973415/step Wall: 47485.2, 0.00973415/step, 17.3187 hours remaining, 3945.199219 MB of memory 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 1915.5778 10560.4498 6929.7529 82.7534 -81483.7255 788.9741 0.0000 0.0000 24483.7582 -36722.4595 311.1428 -61206.2177 -36544.5128 311.4614 -288.0062 -270.3909 351657.0210 4.9569 4.2778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43595000 PRESSURE: 43595500 426.675 192.834 -232.72 192.834 50.1974 -21.88 -232.72 -21.88 -53.9225 GPRESSURE: 43595500 400.503 -77.7748 -205.913 218.106 103.039 19.2529 -0.1133 185.874 -39.0503 PRESSAVG: 43595500 19.5062 -60.744 -29.2158 -60.744 36.9439 72.7401 -29.2158 72.7401 -9.26601 GPRESSAVG: 43595500 21.2218 -60.1137 -28.3685 -61.2466 36.7663 74.2841 -29.5087 68.8642 -8.94789 TIMING: 43595500 CPU: 47490, 0.00967296/step Wall: 47490, 0.00967297/step, 17.2085 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43595500 1975.4454 10295.3410 6893.7874 107.4942 -81520.6264 876.3113 0.0000 0.0000 24402.6859 -36969.5610 310.1125 -61372.2469 -36794.4861 311.6643 140.9832 154.8306 349800.8365 15.7280 16.3467 PRESSURE: 43596000 -47.9494 111.042 94.6018 111.042 -433.619 243.99 94.6018 243.99 -122.783 GPRESSURE: 43596000 -76.6756 184.813 39.4388 92.8677 -259.165 -28.7011 17.6985 428.375 -195.556 PRESSAVG: 43596000 67.5931 -23.8382 -21.6869 -23.8382 -11.2082 50.1838 -21.6869 50.1838 -5.57367 GPRESSAVG: 43596000 67.6753 -23.9541 -20.8938 -26.2056 -10.7115 50.0533 -21.2971 49.4212 -5.78354 TIMING: 43596000 CPU: 47494.8, 0.00956891/step Wall: 47494.8, 0.00956891/step, 17.022 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43596000 1889.2428 10455.7334 6824.3378 87.9575 -81365.6201 575.8300 0.0000 0.0000 24482.5840 -37049.9345 311.1279 -61532.5186 -36876.4931 309.7881 -201.4506 -177.1322 350693.8112 16.9371 17.0601 LDB: ============= START OF LOAD BALANCING ============== 47497.9 LDB: ============== END OF LOAD BALANCING =============== 47497.9 LDB: =============== DONE WITH MIGRATION ================ 47497.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47498.3 LDB: Largest compute 2464 load 0.046412 is 14.1% of average load 0.328787 LDB: Average compute 0.012431 is 3.8% of average load 0.328787 LDB: TIME 47498.3 LOAD: AVG 0.328787 MAX 0.347867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47498.3 LOAD: AVG 0.328787 MAX 0.347867 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47498.3 LOAD: AVG 0.328787 MAX 0.347867 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47498.3 LDB: =============== DONE WITH MIGRATION ================ 47498.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43596500 -209.608 213.958 -385.002 213.958 -68.848 189.988 -385.002 189.988 281.719 GPRESSURE: 43596500 -98.6712 -6.98974 -580.03 80.9238 -42.8539 68.8213 -296.973 490.761 146.699 PRESSAVG: 43596500 -17.1313 -22.6646 2.55325 -22.6646 47.414 27.1582 2.55325 27.1582 5.0719 GPRESSAVG: 43596500 -14.7301 -22.2653 1.14311 -23.9795 47.0957 27.063 5.51051 26.0302 5.67517 TIMING: 43596500 CPU: 47499.6, 0.0096278/step Wall: 47499.6, 0.0096278/step, 17.1254 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43596500 1914.8199 10300.3044 6899.0269 91.3297 -81610.8895 819.4507 0.0000 0.0000 24406.4620 -37179.4959 310.1605 -61585.9579 -37003.1297 310.0750 1.0875 1.7247 350836.6059 11.7849 12.6803 PRESSURE: 43597000 -222.082 279.823 353.199 279.823 -1009.27 -104.16 353.199 -104.16 -399.769 GPRESSURE: 43597000 -296.541 477.344 172.293 101.533 -869.515 -198.062 368.512 -100.761 -388.153 PRESSAVG: 43597000 23.0889 -46.4056 21.9427 -46.4056 -1.65814 -29.1123 21.9427 -29.1123 7.09779 GPRESSAVG: 43597000 22.3714 -44.7797 22.9925 -45.7077 -1.60517 -29.5415 21.6509 -30.0814 4.15059 TIMING: 43597000 CPU: 47504.4, 0.00961926/step Wall: 47504.4, 0.00961926/step, 17.1089 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43597000 1924.1330 10518.2458 6998.7759 103.8879 -80970.1898 355.0129 0.0000 0.0000 24282.8592 -36787.2751 308.5897 -61070.1343 -36606.1949 310.6781 -543.7076 -518.0697 351295.9258 9.5095 8.3056 PRESSURE: 43597500 -175.385 -16.8631 -93.2189 -16.8631 -202.586 63.6205 -93.2189 63.6205 236.614 GPRESSURE: 43597500 -104.72 143.14 -87.0133 -4.73232 -104.83 57.7771 -148.25 31.789 188.716 PRESSAVG: 43597500 -3.01826 -32.4519 37.2303 -32.4519 -17.1734 -41.6604 37.2303 -41.6604 22.8034 GPRESSAVG: 43597500 -2.36386 -32.586 38.1115 -31.6342 -18.2996 -40.6108 35.7806 -42.1747 23.2751 TIMING: 43597500 CPU: 47509.2, 0.00955397/step Wall: 47509.2, 0.00955397/step, 16.9915 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43597500 1891.3876 10436.4404 6910.5682 99.9901 -81290.1986 376.6842 0.0000 0.0000 24697.7988 -36877.3294 313.8628 -61575.1281 -36698.8185 310.7219 -47.1189 -6.9446 351250.4489 0.8706 0.8706 LDB: ============= START OF LOAD BALANCING ============== 47513.3 LDB: ============== END OF LOAD BALANCING =============== 47513.3 LDB: =============== DONE WITH MIGRATION ================ 47513.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47513.7 LDB: Largest compute 111 load 0.041827 is 12.7% of average load 0.330156 LDB: Average compute 0.012430 is 3.8% of average load 0.330156 LDB: TIME 47513.7 LOAD: AVG 0.330156 MAX 0.354746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47513.7 LOAD: AVG 0.330156 MAX 0.354746 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47513.7 LOAD: AVG 0.330156 MAX 0.349063 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47513.7 LDB: =============== DONE WITH MIGRATION ================ 47513.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43598000 263.126 -100.973 -382.563 -100.973 -38.1953 189.168 -382.563 189.168 -320.261 GPRESSURE: 43598000 246.004 -30.3049 -361.512 -164.581 -60.6835 -67.8019 -419.421 383.698 -235.498 PRESSAVG: 43598000 17.1761 -110.711 -9.51782 -110.711 -5.33949 14.9367 -9.51782 14.9367 19.8793 GPRESSAVG: 43598000 16.7582 -110.174 -10.4522 -109.645 -4.04837 13.4901 -8.87931 16.5615 19.4869 TIMING: 43598000 CPU: 47514, 0.0096189/step Wall: 47514, 0.0096189/step, 17.1056 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43598000 1902.9728 10576.1634 6954.1736 102.8584 -81729.1884 721.5253 0.0000 0.0000 24452.2128 -37019.2822 310.7419 -61471.4950 -36846.3265 311.9759 -31.7770 -16.7258 350115.4643 10.5720 10.7322 PRESSURE: 43598500 192.852 299.288 -53.6611 299.288 112.974 119.464 -53.6611 119.464 436.372 GPRESSURE: 43598500 101.901 106.722 -20.2543 227.825 168.824 115.043 -123.1 -97.0668 539.76 PRESSAVG: 43598500 -21.4093 -67.9982 -69.2788 -67.9982 18.8336 12.4317 -69.2788 12.4317 -29.6868 GPRESSAVG: 43598500 -20.0058 -67.5054 -67.9756 -70.0121 20.3949 13.8218 -70.0671 12.9942 -30.4545 TIMING: 43598500 CPU: 47518.8, 0.00952083/step Wall: 47518.8, 0.00952083/step, 16.9299 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43598500 1857.9809 10413.0649 6953.1030 93.9279 -81459.7358 711.9175 0.0000 0.0000 24518.2853 -36911.4564 311.5816 -61429.7416 -36733.5570 311.0949 247.3991 270.1614 351422.3678 -10.7542 -10.0218 PRESSURE: 43599000 -51.1211 -6.44435 160.99 -6.44435 319.264 -142.948 160.99 -142.948 237.007 GPRESSURE: 43599000 34.3704 -56.8909 105.34 -78.1091 268.22 -214.341 -19.3612 -78.3636 374.787 PRESSAVG: 43599000 32.3613 -43.6921 -17.1339 -43.6921 2.18821 -46.1809 -17.1339 -46.1809 17.1495 GPRESSAVG: 43599000 31.9063 -45.9079 -18.6053 -43.1033 2.58634 -45.9473 -18.1197 -46.9609 15.2721 TIMING: 43599000 CPU: 47523.5, 0.00956016/step Wall: 47523.5, 0.00956016/step, 16.9985 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43599000 1903.4412 10475.9800 6982.9066 92.4800 -81530.1220 607.4145 0.0000 0.0000 24559.6320 -36908.2677 312.1070 -61467.8997 -36718.9627 311.2222 168.3836 225.7924 350562.2170 17.2330 16.5883 LDB: ============= START OF LOAD BALANCING ============== 47528.6 LDB: ============== END OF LOAD BALANCING =============== 47528.6 LDB: =============== DONE WITH MIGRATION ================ 47528.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47529 LDB: Largest compute 111 load 0.043572 is 13.2% of average load 0.328852 LDB: Average compute 0.012427 is 3.8% of average load 0.328852 LDB: TIME 47529 LOAD: AVG 0.328852 MAX 0.359812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47529 LOAD: AVG 0.328852 MAX 0.359812 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47529 LOAD: AVG 0.328852 MAX 0.34794 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47529 LDB: =============== DONE WITH MIGRATION ================ 47529 Info: useSync: 1 useProxySync: 0 PRESSURE: 43599500 254.855 347.788 86.8042 347.788 -31.4731 -373.72 86.8042 -373.72 146.876 GPRESSURE: 43599500 266.65 298.665 224.992 271.99 43.7901 -195.464 -232.215 -388.238 111.484 PRESSAVG: 43599500 96.8518 8.93184 42.8854 8.93184 -48.2848 -13.634 42.8854 -13.634 -8.62405 GPRESSAVG: 43599500 97.8721 9.84178 41.6785 10.9241 -48.464 -11.8143 45.7167 -14.7147 -8.96091 TIMING: 43599500 CPU: 47528.4, 0.00968811/step Wall: 47528.4, 0.00968811/step, 17.2246 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43599500 1960.2391 10476.9839 6913.2405 97.3725 -81385.8932 694.9806 0.0000 0.0000 24454.6541 -36788.4225 310.7729 -61243.0765 -36604.2829 311.8758 123.4191 140.6415 351187.7694 13.3143 13.4824 WRITING COORDINATES TO DCD FILE AT STEP 43600000 WRITING COORDINATES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43600000 343.709 -57.6049 166.756 -57.6049 326.544 392.444 166.756 392.444 -407.154 GPRESSURE: 43600000 280.257 -116.703 197.239 -120.017 363.999 421.186 312.788 222.333 -324.692 PRESSAVG: 43600000 14.9517 -26.6318 25.0448 -26.6318 -13.5076 -15.6999 25.0448 -15.6999 -19.8154 GPRESSAVG: 43600000 14.3563 -26.5423 24.9333 -27.1123 -12.1386 -17.5606 23.1192 -14.4142 -21.3107 TIMING: 43600000 CPU: 47533.2, 0.00961642/step Wall: 47533.2, 0.00961642/step, 17.0959 hours remaining, 3945.199219 MB of memory 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 1904.1131 10403.4730 6839.5935 80.7127 -81745.2923 959.8357 0.0000 0.0000 24355.7109 -37201.8533 309.5155 -61557.5642 -37021.2517 310.6153 87.6999 106.5212 350159.7864 -6.1238 -6.3643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43600000 WRITING VELOCITIES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43600500 -78.1775 161.199 4.4609 161.199 -826.413 -253.476 4.4609 -253.476 -204.115 GPRESSURE: 43600500 -8.84837 118.772 -98.3124 180.857 -759.722 -238.586 141.913 -72.8763 -298.028 PRESSAVG: 43600500 -17.6211 47.5105 23.9689 47.5105 32.1408 -49.084 23.9689 -49.084 7.61413 GPRESSAVG: 43600500 -18.2851 47.3683 24.2068 46.7312 32.3261 -49.9995 26.2584 -48.4858 7.52173 TIMING: 43600500 CPU: 47538, 0.0097005/step Wall: 47538, 0.0097005/step, 17.244 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43600500 1950.8095 10416.8620 6972.3235 112.4761 -81294.3564 628.4451 0.0000 0.0000 24228.0820 -36985.3582 307.8936 -61213.4403 -36810.5932 310.1334 -369.5685 -355.5326 351251.5966 7.3779 7.1876 LDB: ============= START OF LOAD BALANCING ============== 47544.1 LDB: ============== END OF LOAD BALANCING =============== 47544.1 LDB: =============== DONE WITH MIGRATION ================ 47544.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47544.5 LDB: Largest compute 77 load 0.041728 is 12.6% of average load 0.330598 LDB: Average compute 0.012452 is 3.8% of average load 0.330598 LDB: TIME 47544.5 LOAD: AVG 0.330598 MAX 0.360296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47544.5 LOAD: AVG 0.330598 MAX 0.360296 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47544.5 LOAD: AVG 0.330598 MAX 0.349401 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47544.5 LDB: =============== DONE WITH MIGRATION ================ 47544.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43601000 -342.396 -81.93 300.408 -81.93 -146.056 -148.016 300.408 -148.016 -1069.29 GPRESSURE: 43601000 -299.773 -110.97 211.629 37.2063 -91.4766 -64.9936 260.492 -183.633 -1105.41 PRESSAVG: 43601000 25.5796 3.92159 63.339 3.92159 -58.2342 -36.9442 63.339 -36.9442 -10.1971 GPRESSAVG: 43601000 25.285 4.19961 64.3277 5.74778 -57.5113 -36.5761 60.0987 -39.0857 -12.552 TIMING: 43601000 CPU: 47542.9, 0.00966548/step Wall: 47542.9, 0.00966548/step, 17.1804 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43601000 1919.3939 10405.9143 6908.6626 93.7718 -80996.8278 380.8713 0.0000 0.0000 24286.7796 -37001.4344 308.6396 -61288.2140 -36819.5841 310.6091 -519.2485 -498.8877 351750.0253 -14.2839 -14.9261 PRESSURE: 43601500 342.48 -222.995 295.854 -222.995 -301.132 -320.144 295.854 -320.144 -315.673 GPRESSURE: 43601500 430.709 -234.526 190.092 -286.109 -289.283 -285.834 272.391 -283.414 -373.616 PRESSAVG: 43601500 2.64715 19.2109 38.2231 19.2109 -49.8871 -47.6322 38.2231 -47.6322 -6.06462 GPRESSAVG: 43601500 1.95744 19.3096 37.4291 17.391 -49.4344 -47.7542 39.3319 -46.5301 -7.17206 TIMING: 43601500 CPU: 47547.7, 0.00959504/step Wall: 47547.7, 0.00959504/step, 17.0538 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43601500 1935.7402 10377.7034 6909.4629 87.1580 -81338.5407 709.6445 0.0000 0.0000 24214.2591 -37104.5728 307.7180 -61318.8318 -36937.9382 309.7481 -91.4415 -77.3970 350798.9402 -17.7682 -18.2163 PRESSURE: 43602000 -63.052 24.208 -92.8379 24.208 -225.501 331.297 -92.8379 331.297 -72.0381 GPRESSURE: 43602000 -119.051 84.9014 -68.5523 132.721 -279.363 276.428 -177.602 383.246 50.2313 PRESSAVG: 43602000 35.349 44.6614 22.2863 44.6614 5.53645 -47.9638 22.2863 -47.9638 28.4619 GPRESSAVG: 43602000 36.3831 44.6625 23.1098 42.525 5.53309 -48.628 21.6936 -47.0794 28.6521 TIMING: 43602000 CPU: 47552.5, 0.00960267/step Wall: 47552.5, 0.00960267/step, 17.0661 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43602000 1906.6126 10362.8922 6955.4492 94.8885 -81527.9473 656.1362 0.0000 0.0000 24416.2526 -37135.7161 310.2849 -61551.9686 -36953.8304 309.0015 -120.1970 -116.0609 350247.9172 23.1158 23.5228 PRESSURE: 43602500 -125.59 29.0142 -256.002 29.0142 -184.578 7.79577 -256.002 7.79577 -336.471 GPRESSURE: 43602500 -1.17445 207.414 -408.438 59.3975 -309.148 40.0771 -136.495 136.51 -305.046 PRESSAVG: 43602500 20.1484 40.8621 -86.9884 40.8621 -11.5148 -40.7369 -86.9884 -40.7369 11.016 GPRESSAVG: 43602500 19.0087 41.3061 -85.3331 42.7995 -12.1009 -42.1083 -86.5839 -41.3373 11.0192 TIMING: 43602500 CPU: 47557.3, 0.00961898/step Wall: 47557.3, 0.00961898/step, 17.0937 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43602500 1920.4348 10413.4751 6898.8524 91.4668 -81337.4915 555.0190 0.0000 0.0000 24327.4814 -37130.7618 309.1568 -61458.2433 -36956.0178 309.4883 -215.5462 -205.1227 350257.9241 6.5499 5.9757 LDB: ============= START OF LOAD BALANCING ============== 47559.5 LDB: ============== END OF LOAD BALANCING =============== 47559.5 LDB: =============== DONE WITH MIGRATION ================ 47559.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47559.9 LDB: Largest compute 77 load 0.044463 is 13.5% of average load 0.329530 LDB: Average compute 0.012450 is 3.8% of average load 0.329530 LDB: TIME 47559.9 LOAD: AVG 0.32953 MAX 0.359191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47559.9 LOAD: AVG 0.32953 MAX 0.359191 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47559.9 LOAD: AVG 0.32953 MAX 0.348947 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47559.9 LDB: =============== DONE WITH MIGRATION ================ 47559.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43603000 -701.228 -45.3398 43.1583 -45.3398 -459.573 84.9956 43.1583 84.9956 58.7768 GPRESSURE: 43603000 -750.498 32.8363 -2.45342 -203.108 -312.554 -24.4691 130.297 68.9115 13.3502 PRESSAVG: 43603000 30.1196 91.6694 -67.9979 91.6694 -6.7157 -48.9242 -67.9979 -48.9242 23.9722 GPRESSAVG: 43603000 31.0475 89.1094 -67.7006 91.9747 -7.66369 -48.6987 -68.5022 -51.5543 23.9853 TIMING: 43603000 CPU: 47562.1, 0.00965995/step Wall: 47562.1, 0.00965995/step, 17.1652 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43603000 1856.0393 10461.6088 6897.9727 98.6804 -81438.0599 561.8379 0.0000 0.0000 24500.7667 -37061.1541 311.3589 -61561.9208 -36875.1124 310.4963 -367.3413 -349.9005 350953.8458 15.7920 15.7897 PRESSURE: 43603500 -113.22 258.941 230.81 258.941 -30.5557 57.5471 230.81 57.5471 -217.315 GPRESSURE: 43603500 -19.0932 69.7618 313.852 174.222 -62.8079 -143.647 190.587 145.53 -240.326 PRESSAVG: 43603500 -64.2473 -3.09842 -53.5783 -3.09842 -0.856185 -14.5467 -53.5783 -14.5467 -15.734 GPRESSAVG: 43603500 -66.3222 -2.98467 -52.9913 -2.36295 0.718478 -15.5287 -55.522 -13.9194 -16.1303 TIMING: 43603500 CPU: 47566.9, 0.00965914/step Wall: 47566.9, 0.00965914/step, 17.1624 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43603500 1876.2559 10438.8876 6929.4516 96.6617 -81568.5930 751.3912 0.0000 0.0000 24363.7201 -37112.2249 309.6173 -61475.9451 -36933.2871 310.0403 -120.3634 -107.4092 351368.2471 -26.9459 -27.2447 PRESSURE: 43604000 -104.486 30.4229 -74.0944 30.4229 295.295 406.036 -74.0944 406.036 -116.622 GPRESSURE: 43604000 10.111 -48.7287 -122.239 -115.781 264.889 276.662 48.4928 362.451 -159.344 PRESSAVG: 43604000 -2.03422 45.9056 -49.3759 45.9056 3.36857 9.31461 -49.3759 9.31461 16.2426 GPRESSAVG: 43604000 -1.71971 45.6565 -49.7969 47.8005 3.00105 10.8049 -49.3915 7.22284 15.4692 TIMING: 43604000 CPU: 47571.8, 0.00971622/step Wall: 47571.8, 0.00971622/step, 17.2625 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43604000 1920.0105 10606.9837 6914.6867 86.9948 -81398.8055 708.1984 0.0000 0.0000 24355.1566 -36806.7748 309.5085 -61161.9314 -36638.6447 310.0090 24.7290 38.5520 351695.7617 5.8590 5.5835 LDB: ============= START OF LOAD BALANCING ============== 47575 LDB: ============== END OF LOAD BALANCING =============== 47575 LDB: =============== DONE WITH MIGRATION ================ 47575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47575.3 LDB: Largest compute 2465 load 0.044884 is 13.7% of average load 0.328531 LDB: Average compute 0.012402 is 3.8% of average load 0.328531 LDB: TIME 47575.3 LOAD: AVG 0.328531 MAX 0.35545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47575.3 LOAD: AVG 0.328531 MAX 0.35545 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47575.3 LOAD: AVG 0.328531 MAX 0.347971 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47575.3 LDB: =============== DONE WITH MIGRATION ================ 47575.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43604500 -695.433 -194.655 -200.585 -194.655 -373.275 214.979 -200.585 214.979 305.084 GPRESSURE: 43604500 -684.774 -73.6856 -241.513 -67.7488 -348.69 370.105 -155.774 180.763 293.571 PRESSAVG: 43604500 -34.085 -14.4596 -3.73715 -14.4596 9.26573 25.5797 -3.73715 25.5797 -11.8407 GPRESSAVG: 43604500 -33.2227 -12.6647 -4.29318 -13.2571 8.94571 25.1769 -5.99281 23.6972 -11.8528 TIMING: 43604500 CPU: 47576.6, 0.00969793/step Wall: 47576.6, 0.00969793/step, 17.2286 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43604500 1914.1983 10566.8151 6881.4400 90.4282 -81467.3579 762.4345 0.0000 0.0000 24455.2843 -36796.7575 310.7809 -61252.0418 -36619.5846 310.7141 -254.5410 -246.6309 350518.5141 -12.2200 -12.0433 PRESSURE: 43605000 -204.106 150.739 133.294 150.739 428.166 91.5602 133.294 91.5602 -27.8881 GPRESSURE: 43605000 -165.325 294.613 317.474 129.998 572.586 164.454 174.494 279.229 -85.1441 PRESSAVG: 43605000 -34.7938 35.5699 -22.4094 35.5699 -10.9419 12.2808 -22.4094 12.2808 17.1843 GPRESSAVG: 43605000 -35.0468 34.1423 -24.6808 36.8629 -10.8718 11.826 -23.0434 11.3406 17.6723 TIMING: 43605000 CPU: 47581.4, 0.00960946/step Wall: 47581.4, 0.00960946/step, 17.0701 hours remaining, 3945.199219 MB of memory 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 1886.1257 10441.5198 6834.3224 87.0666 -81463.5179 781.5595 0.0000 0.0000 24369.2944 -37063.6295 309.6882 -61432.9239 -36895.4355 310.5397 65.3907 107.3726 351376.4481 -9.5172 -9.4154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43605000 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: 43605500 -239.133 -65.7734 274.188 -65.7734 -151.171 221.975 274.188 221.975 75.1145 GPRESSURE: 43605500 -270.112 -200.667 320.927 -25.9895 -115.672 -68.7224 57.9964 212.617 68.4606 PRESSAVG: 43605500 -89.6988 -47.3791 33.2487 -47.3791 32.9264 0.506154 33.2487 0.506154 -2.48059 GPRESSAVG: 43605500 -87.7636 -47.4632 34.1233 -49.7043 34.83 -2.28077 32.839 0.598716 -2.6286 TIMING: 43605500 CPU: 47586.3, 0.00974371/step Wall: 47586.3, 0.00974371/step, 17.3073 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43605500 1913.4371 10426.1988 6920.6232 90.9568 -81485.9332 516.4669 0.0000 0.0000 24486.1563 -37132.0941 311.1733 -61618.2504 -36955.0975 309.8678 -105.0631 -105.7746 351194.0550 -19.7510 -18.5207 LDB: ============= START OF LOAD BALANCING ============== 47590.4 LDB: ============== END OF LOAD BALANCING =============== 47590.4 LDB: =============== DONE WITH MIGRATION ================ 47590.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47590.8 LDB: Largest compute 78 load 0.044805 is 13.6% of average load 0.329722 LDB: Average compute 0.012456 is 3.8% of average load 0.329722 LDB: TIME 47590.8 LOAD: AVG 0.329722 MAX 0.354946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47590.8 LOAD: AVG 0.329722 MAX 0.354946 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47590.8 LOAD: AVG 0.329722 MAX 0.348787 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47590.8 LDB: =============== DONE WITH MIGRATION ================ 47590.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43606000 155.1 245.583 141.911 245.583 316.749 172.74 141.911 172.74 483.853 GPRESSURE: 43606000 170.544 82.0121 225.964 58.8362 248.565 160.526 -106.623 171.916 590.367 PRESSAVG: 43606000 38.5254 -11.3739 21.209 -11.3739 23.0915 35.9586 21.209 35.9586 8.49184 GPRESSAVG: 43606000 37.47 -11.262 21.4769 -12.2451 22.2915 36.4047 21.4424 35.7603 7.76323 TIMING: 43606000 CPU: 47591.2, 0.00974635/step Wall: 47591.2, 0.00974635/step, 17.3106 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43606000 1895.9193 10441.8312 6960.3588 90.7019 -81715.0870 811.2569 0.0000 0.0000 24397.7072 -37117.3117 310.0492 -61515.0189 -36951.0937 309.6204 318.5674 336.4920 349980.6668 23.3696 22.5082 PRESSURE: 43606500 121.871 -62.1191 165.448 -62.1191 193.162 106.047 165.448 106.047 140.743 GPRESSURE: 43606500 217.111 -127.998 150.026 38.7001 79.8856 60.5907 173.024 202.896 191.842 PRESSAVG: 43606500 12.3353 -2.52151 42.1502 -2.52151 -7.56358 31.1244 42.1502 31.1244 -0.182603 GPRESSAVG: 43606500 13.115 1.26785 43.3921 -3.76916 -4.82901 31.917 43.3797 30.6451 -0.710097 TIMING: 43606500 CPU: 47596, 0.00964138/step Wall: 47596, 0.00964138/step, 17.1228 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43606500 1896.3863 10551.5359 6890.2223 88.5713 -81788.6487 767.0314 0.0000 0.0000 24214.8040 -37380.0975 307.7249 -61594.9015 -37204.3410 308.9431 151.9255 162.9464 349921.5581 1.5297 2.5253 PRESSURE: 43607000 298.503 -14.163 326.602 -14.163 -134.57 -173.042 326.602 -173.042 -218.645 GPRESSURE: 43607000 287.865 -91.0414 164.072 120.52 -122.553 -273.221 308.519 -112.541 -128.468 PRESSAVG: 43607000 21.1153 7.72092 -32.4998 7.72092 2.52941 21.2556 -32.4998 21.2556 0.872531 GPRESSAVG: 43607000 20.9581 6.17928 -31.5492 9.82292 3.30266 21.134 -32.7628 20.9012 1.26331 TIMING: 43607000 CPU: 47600.8, 0.00966715/step Wall: 47600.8, 0.00966715/step, 17.1672 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43607000 1938.1552 10451.3273 6868.5407 101.8752 -81556.2643 623.7131 0.0000 0.0000 24282.7695 -37289.8832 308.5886 -61572.6527 -37114.6219 308.7819 -18.2371 12.2812 348564.5498 8.1724 8.5080 LDB: ============= START OF LOAD BALANCING ============== 47605.9 LDB: ============== END OF LOAD BALANCING =============== 47605.9 LDB: =============== DONE WITH MIGRATION ================ 47605.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47606.3 LDB: Largest compute 77 load 0.044815 is 13.6% of average load 0.329300 LDB: Average compute 0.012441 is 3.8% of average load 0.329300 LDB: TIME 47606.3 LOAD: AVG 0.3293 MAX 0.354823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47606.3 LOAD: AVG 0.3293 MAX 0.354823 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47606.3 LOAD: AVG 0.3293 MAX 0.348544 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47606.3 LDB: =============== DONE WITH MIGRATION ================ 47606.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43607500 271.057 -240.038 -229.107 -240.038 -34.2004 49.025 -229.107 49.025 321.6 GPRESSURE: 43607500 260.984 -188.256 -295.592 -260.708 78.4192 162.075 -51.5081 -12.8188 303.21 PRESSAVG: 43607500 -15.3669 -61.0026 -63.4612 -61.0026 -0.610303 -28.3228 -63.4612 -28.3228 3.66262 GPRESSAVG: 43607500 -14.6992 -60.5822 -62.3406 -60.3885 -1.35997 -29.8651 -63.6106 -27.4721 4.61946 TIMING: 43607500 CPU: 47605.7, 0.00968846/step Wall: 47605.7, 0.00968846/step, 17.2037 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43607500 1890.5812 10393.7917 6910.4019 87.7212 -81943.5692 867.6297 0.0000 0.0000 24615.8544 -37177.5891 312.8215 -61793.4435 -36996.5061 309.2848 186.1521 214.2044 349908.9821 -4.1049 -3.8132 PRESSURE: 43608000 39.6231 -163.804 -88.9634 -163.804 64.4128 49.713 -88.9634 49.713 362.067 GPRESSURE: 43608000 -13.5368 -124.104 59.5573 -128.968 176.921 127.88 -102.411 212.978 278.853 PRESSAVG: 43608000 -25.8944 -0.793072 -33.7297 -0.793072 -3.07389 14.7956 -33.7297 14.7956 -12.6708 GPRESSAVG: 43608000 -25.1994 -2.83551 -34.8798 -0.440822 -3.68601 15.2793 -33.521 13.3488 -10.7866 TIMING: 43608000 CPU: 47610.5, 0.00966015/step Wall: 47610.5, 0.00966015/step, 17.1521 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43608000 1905.1557 10438.9496 6901.9803 108.1134 -81427.7659 613.4783 0.0000 0.0000 24294.0977 -37165.9909 308.7326 -61460.0887 -36983.0483 309.5821 155.3676 147.4122 349516.1328 -13.8797 -13.2240 PRESSURE: 43608500 -535.551 331.427 -226.665 331.427 240.697 263.398 -226.665 263.398 -727.122 GPRESSURE: 43608500 -506.914 150.239 -82.1586 282.154 148.093 146.575 -322.629 377.617 -569.999 PRESSAVG: 43608500 -6.26755 -82.9119 -2.69492 -82.9119 62.1222 36.8636 -2.69492 36.8636 -22.2693 GPRESSAVG: 43608500 -7.87804 -82.2733 -4.90441 -84.0318 61.2814 36.6478 -1.15655 36.8897 -21.7876 TIMING: 43608500 CPU: 47615.3, 0.00964885/step Wall: 47615.3, 0.00964885/step, 17.1307 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43608500 1904.7330 10247.2504 6902.2280 85.1908 -81304.5413 634.1717 0.0000 0.0000 24343.7562 -37187.2111 309.3636 -61530.9673 -37006.5569 310.1157 -340.6585 -309.6066 350071.6022 11.1951 10.5386 LDB: ============= START OF LOAD BALANCING ============== 47621.4 LDB: ============== END OF LOAD BALANCING =============== 47621.4 LDB: =============== DONE WITH MIGRATION ================ 47621.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47621.8 LDB: Largest compute 2466 load 0.042431 is 12.9% of average load 0.329420 LDB: Average compute 0.012471 is 3.8% of average load 0.329420 LDB: TIME 47621.8 LOAD: AVG 0.32942 MAX 0.367212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47621.8 LOAD: AVG 0.32942 MAX 0.367212 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47621.8 LOAD: AVG 0.32942 MAX 0.348939 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47621.8 LDB: =============== DONE WITH MIGRATION ================ 47621.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43609000 -641.074 -131.418 84.1654 -131.418 2.48017 -441.892 84.1654 -441.892 -202.126 GPRESSURE: 43609000 -416.326 -175.345 50.2995 -38.4371 -88.3875 -353.42 45.8301 -381.475 -237.549 PRESSAVG: 43609000 41.8763 -21.9407 18.0758 -21.9407 -48.0134 -15.1533 18.0758 -15.1533 -17.6391 GPRESSAVG: 43609000 41.4837 -23.2039 16.7805 -22.1472 -47.4137 -15.1584 15.9748 -17.0441 -18.7301 TIMING: 43609000 CPU: 47620.2, 0.00966673/step Wall: 47620.2, 0.00966672/step, 17.1611 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43609000 1918.4087 10395.6131 6925.3672 79.0632 -81471.2076 587.3013 0.0000 0.0000 24267.1156 -37298.3384 308.3897 -61565.4541 -37124.8795 309.5778 -280.2402 -247.4206 350754.6206 -7.9254 -8.2201 PRESSURE: 43609500 -331.913 389.335 -19.8317 389.335 -23.5067 -144.3 -19.8317 -144.3 -357.801 GPRESSURE: 43609500 -318.468 455.731 45.2032 204.687 -4.24274 -150.963 137.329 -26.0914 -268.359 PRESSAVG: 43609500 -36.7191 31.3965 -26.755 31.3965 14.7065 14.2601 -26.755 14.2601 -14.0373 GPRESSAVG: 43609500 -35.6308 29.7657 -24.1313 32.6431 16.2707 14.2138 -26.5297 17.2359 -14.4736 TIMING: 43609500 CPU: 47625, 0.00956735/step Wall: 47625, 0.00956735/step, 16.9834 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43609500 1907.2728 10406.9247 6910.1980 93.7718 -81490.0716 548.6750 0.0000 0.0000 24363.9234 -37259.3060 309.6199 -61623.2294 -37082.6703 308.5673 -237.7403 -197.0231 351440.7200 -12.0166 -11.2779 PRESSURE: 43610000 1129.46 89.7618 -99.0205 89.7618 171.104 79.7418 -99.0205 79.7418 183.283 GPRESSURE: 43610000 1114.68 90.583 -159.523 158.661 142.709 9.44515 -235.778 65.7735 279.12 PRESSAVG: 43610000 -5.18884 74.6298 21.5867 74.6298 8.59485 77.3237 21.5867 77.3237 2.37478 GPRESSAVG: 43610000 -6.84543 75.45 23.5208 72.9956 8.75135 78.5503 23.6384 75.224 3.40141 TIMING: 43610000 CPU: 47629.8, 0.00963049/step Wall: 47629.8, 0.00963049/step, 17.0941 hours remaining, 3945.199219 MB of memory 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 1949.4203 10413.9562 6913.1523 84.8551 -81658.4484 853.1838 0.0000 0.0000 24419.4142 -37024.4665 310.3251 -61443.8807 -36837.2503 309.4363 494.6158 512.1683 349538.5050 1.9269 1.7691 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 240.457 -30.6397 -0.646238 -30.6397 -253.363 371.212 -0.646238 371.212 -18.1644 GPRESSURE: 43610500 133.57 -1.27833 -30.4753 26.0216 -114.254 306.204 56.4344 165.865 -17.2415 PRESSAVG: 43610500 8.07025 45.7579 12.7677 45.7579 31.3352 21.8339 12.7677 21.8339 -21.5703 GPRESSAVG: 43610500 7.27213 46.5945 9.33746 46.5124 31.3795 23.3998 14.7668 20.8009 -19.2187 TIMING: 43610500 CPU: 47634.6, 0.00964556/step Wall: 47634.6, 0.00964556/step, 17.1195 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43610500 1918.9183 10413.0172 6877.1660 90.7111 -81370.5838 615.4951 0.0000 0.0000 24551.0128 -36904.2633 311.9975 -61455.2761 -36721.6234 310.6471 -10.3566 0.6916 351484.5961 5.9450 6.4776 LDB: ============= START OF LOAD BALANCING ============== 47636.8 LDB: ============== END OF LOAD BALANCING =============== 47636.8 LDB: =============== DONE WITH MIGRATION ================ 47636.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47637.2 LDB: Largest compute 77 load 0.042501 is 12.9% of average load 0.329045 LDB: Average compute 0.012427 is 3.8% of average load 0.329045 LDB: TIME 47637.2 LOAD: AVG 0.329045 MAX 0.358288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47637.2 LOAD: AVG 0.329045 MAX 0.358288 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47637.2 LOAD: AVG 0.329045 MAX 0.348528 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47637.2 LDB: =============== DONE WITH MIGRATION ================ 47637.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43611000 145.987 -408.561 -390.239 -408.561 376.134 259.107 -390.239 259.107 -113.774 GPRESSURE: 43611000 245.261 -387.336 -392.106 -285.585 353.604 114.346 -199.879 119.862 -114.429 PRESSAVG: 43611000 -45.3495 21.4197 17.2359 21.4197 6.14709 51.6293 17.2359 51.6293 17.2852 GPRESSAVG: 43611000 -45.2539 23.4156 19.2658 20.4238 6.21419 51.8378 16.045 54.5776 16.818 TIMING: 43611000 CPU: 47639.5, 0.00971111/step Wall: 47639.5, 0.00971111/step, 17.2345 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43611000 1893.2551 10594.6381 6890.1915 90.1333 -81562.8392 779.1537 0.0000 0.0000 24344.9235 -36970.5441 309.3785 -61315.4675 -36792.3004 311.1032 136.1156 161.4788 351834.4232 -7.3057 -7.4072 PRESSURE: 43611500 268.509 -135.604 111.313 -135.604 498.69 81.5394 111.313 81.5394 186.049 GPRESSURE: 43611500 295.516 18.034 79.394 -192.581 517.458 15.4498 335.168 -37.8979 193.959 PRESSAVG: 43611500 -13.0556 11.5188 -32.5955 11.5188 55.673 14.2004 -32.5955 14.2004 8.88166 GPRESSAVG: 43611500 -12.0587 10.6712 -32.0203 10.7856 54.4413 14.2946 -32.3499 14.2917 10.6041 TIMING: 43611500 CPU: 47644.3, 0.0096454/step Wall: 47644.3, 0.0096454/step, 17.1166 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43611500 1874.7484 10279.5214 6936.5130 100.6965 -81935.2567 944.5824 0.0000 0.0000 24352.5464 -37446.6486 309.4753 -61799.1949 -37270.4413 309.2727 317.7496 335.6443 350549.4925 17.1663 17.6622 PRESSURE: 43612000 -773.904 97.9981 186.802 97.9981 -564.515 118.685 186.802 118.685 100.552 GPRESSURE: 43612000 -695.216 64.0437 27.6345 282.992 -422.785 130.215 33.9096 -25.4883 -38.4405 PRESSAVG: 43612000 -60.9583 6.34115 13.5589 6.34115 61.0899 67.9061 13.5589 67.9061 19.7551 GPRESSAVG: 43612000 -61.7004 5.05653 13.9392 6.97383 61.8894 69.0406 15.1842 68.0892 18.0705 TIMING: 43612000 CPU: 47649.1, 0.00964743/step Wall: 47649.1, 0.00964743/step, 17.1188 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43612000 1862.7668 10403.4037 6916.4640 84.3142 -81244.1738 478.4360 0.0000 0.0000 24292.2414 -37206.5476 308.7090 -61498.7890 -37026.3048 308.7296 -412.6225 -385.4806 351386.9259 6.6289 6.0865 LDB: ============= START OF LOAD BALANCING ============== 47652.2 LDB: ============== END OF LOAD BALANCING =============== 47652.2 LDB: =============== DONE WITH MIGRATION ================ 47652.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47652.6 LDB: Largest compute 2464 load 0.043488 is 13.2% of average load 0.328785 LDB: Average compute 0.012448 is 3.8% of average load 0.328785 LDB: TIME 47652.6 LOAD: AVG 0.328785 MAX 0.351544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47652.6 LOAD: AVG 0.328785 MAX 0.351544 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47652.6 LOAD: AVG 0.328785 MAX 0.344947 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47652.6 LDB: =============== DONE WITH MIGRATION ================ 47652.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43612500 -40.2435 149.146 221.984 149.146 -277.29 363.819 221.984 363.819 109.089 GPRESSURE: 43612500 -187.049 257.558 306.916 -29.7769 -68.5035 326.494 239.252 430.408 83.9189 PRESSAVG: 43612500 -9.80601 37.2262 26.0856 37.2262 52.1838 24.7355 26.0856 24.7355 -24.2956 GPRESSAVG: 43612500 -10.3491 36.8372 25.3482 37.1025 50.7416 24.4775 27.8705 24.4052 -23.2538 TIMING: 43612500 CPU: 47653.9, 0.00963128/step Wall: 47653.9, 0.00963128/step, 17.0888 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43612500 1938.1670 10394.2101 6866.3148 77.4671 -81372.3185 543.6301 0.0000 0.0000 24163.8846 -37388.6448 307.0778 -61552.5294 -37215.0462 308.6182 -69.4813 -57.2111 349909.9231 6.0274 5.7129 PRESSURE: 43613000 193.15 116.507 82.93 116.507 18.7351 -469.183 82.93 -469.183 238.643 GPRESSURE: 43613000 155.317 127.41 84.7884 -41.8025 166.806 -466.814 232.439 -397.118 165.285 PRESSAVG: 43613000 -27.0731 9.31991 12.2128 9.31991 22.7951 -26.1365 12.2128 -26.1365 -20.8861 GPRESSAVG: 43613000 -27.5026 6.86811 13.8944 8.76876 24.5196 -27.041 9.36033 -26.2957 -19.7031 TIMING: 43613000 CPU: 47658.7, 0.00961017/step Wall: 47658.7, 0.00961017/step, 17.05 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43613000 1908.0529 10428.4057 6854.6115 93.5104 -81455.4059 642.2928 0.0000 0.0000 24376.0513 -37152.4812 309.7740 -61528.5325 -36985.5016 309.3578 150.1762 162.4693 349203.2414 -8.3880 -7.5620 PRESSURE: 43613500 343.257 38.3565 97.5761 38.3565 -14.8543 -79.2895 97.5761 -79.2895 476.604 GPRESSURE: 43613500 369.067 89.6815 149.756 -57.8392 72.3751 -153.601 -18.3737 -92.0936 447.956 PRESSAVG: 43613500 23.9374 -7.78908 -45.2967 -7.78908 -37.8252 -34.2882 -45.2967 -34.2882 -11.6127 GPRESSAVG: 43613500 23.874 -6.20789 -45.1292 -8.08224 -37.6274 -32.2393 -44.9314 -36.6339 -11.5396 TIMING: 43613500 CPU: 47663.6, 0.0096753/step Wall: 47663.6, 0.0096753/step, 17.1642 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43613500 1907.7582 10396.0982 6909.8951 96.6239 -81436.5852 590.9752 0.0000 0.0000 24454.3836 -37080.8510 310.7695 -61535.2346 -36894.6191 310.3425 268.3356 296.4663 349718.9558 -8.5002 -8.4310 LDB: ============= START OF LOAD BALANCING ============== 47667.7 LDB: ============== END OF LOAD BALANCING =============== 47667.7 LDB: =============== DONE WITH MIGRATION ================ 47667.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47668.1 LDB: Largest compute 2466 load 0.045200 is 13.7% of average load 0.329537 LDB: Average compute 0.012439 is 3.8% of average load 0.329537 LDB: TIME 47668.1 LOAD: AVG 0.329537 MAX 0.350875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47668.1 LOAD: AVG 0.329537 MAX 0.350875 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47668.1 LOAD: AVG 0.329537 MAX 0.348436 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47668.1 LDB: =============== DONE WITH MIGRATION ================ 47668.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43614000 272.626 -10.4104 15.0726 -10.4104 204.288 183.394 15.0726 183.394 -368.161 GPRESSURE: 43614000 73.7119 -41.0504 -93.4771 -41.8609 295.915 140.014 -147.145 190.832 -225.052 PRESSAVG: 43614000 27.0793 57.4438 -10.9267 57.4438 10.4525 116.544 -10.9267 116.544 2.23484 GPRESSAVG: 43614000 25.1803 56.9696 -10.9781 57.2264 11.37 115.633 -10.1537 116.319 2.18979 TIMING: 43614000 CPU: 47668.4, 0.00970005/step Wall: 47668.4, 0.00970004/step, 17.2068 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43614000 1954.4819 10428.0172 6872.9185 95.7439 -81522.7378 705.3194 0.0000 0.0000 24230.6416 -37235.6153 307.9261 -61466.2569 -37056.7134 309.4215 36.2513 48.1917 350988.8001 13.2556 12.9134 PRESSURE: 43614500 -496.992 -34.2952 -47.8694 -34.2952 -243.837 223.223 -47.8694 223.223 366.976 GPRESSURE: 43614500 -501.085 -59.9179 -71.2635 -121.483 -155.206 348.442 17.5905 162.989 266.065 PRESSAVG: 43614500 -38.5712 -16.3196 -52.6157 -16.3196 57.4638 23.4893 -52.6157 23.4893 -22.6998 GPRESSAVG: 43614500 -37.2143 -15.2237 -51.3875 -17.2649 59.141 25.4817 -52.8172 24.6837 -23.0385 TIMING: 43614500 CPU: 47673.2, 0.00963368/step Wall: 47673.2, 0.00963368/step, 17.0877 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43614500 1884.2784 10416.1854 6921.0724 89.0057 -81464.9761 516.1661 0.0000 0.0000 24261.7907 -37376.4775 308.3220 -61638.2682 -37206.7718 307.9290 -124.6179 -130.0751 351225.9989 -1.2691 -0.3706 WRITING COORDINATES TO DCD FILE AT STEP 43615000 WRITING COORDINATES TO RESTART FILE AT STEP 43615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43615000 -33.9071 -161.673 140.558 -161.673 -149.856 -115.465 140.558 -115.465 -137.726 GPRESSURE: 43615000 -147.748 -71.2706 174.106 -313.385 12.3766 -128.004 257.982 25.4358 -159.65 PRESSAVG: 43615000 -76.2599 -2.67702 -32.164 -2.67702 81.7221 44.3876 -32.164 44.3876 -0.467735 GPRESSAVG: 43615000 -76.4961 -2.57714 -33.77 -1.79594 78.6535 43.2685 -30.289 46.2969 -0.250294 TIMING: 43615000 CPU: 47678.1, 0.00979226/step Wall: 47678.1, 0.00979226/step, 17.3677 hours remaining, 3945.199219 MB of memory 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 1892.2259 10430.3011 6851.8698 108.3476 -81462.4229 670.5718 0.0000 0.0000 24293.2959 -37215.8108 308.7224 -61509.1067 -37031.3388 308.8243 -107.1630 -98.3404 350031.5767 1.6648 0.6357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43615000 LDB: ============= START OF LOAD BALANCING ============== 47683.2 LDB: ============== END OF LOAD BALANCING =============== 47683.2 LDB: =============== DONE WITH MIGRATION ================ 47683.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47683.6 LDB: Largest compute 2466 load 0.042014 is 12.7% of average load 0.329583 LDB: Average compute 0.012427 is 3.8% of average load 0.329583 LDB: TIME 47683.6 LOAD: AVG 0.329583 MAX 0.362917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47683.6 LOAD: AVG 0.329583 MAX 0.362917 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47683.6 LOAD: AVG 0.329583 MAX 0.348062 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47683.6 LDB: =============== DONE WITH MIGRATION ================ 47683.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43615500 -385.605 -423.819 -258.371 -423.819 -320.557 183.772 -258.371 183.772 760.251 GPRESSURE: 43615500 -197.833 -424.392 -195.971 -232.365 -369.797 24.2172 -127.578 225.988 702.927 PRESSAVG: 43615500 -72.0308 53.6881 -6.80622 53.6881 49.5326 23.1249 -6.80622 23.1249 -33.5371 GPRESSAVG: 43615500 -71.8491 51.2758 -6.85013 56.0761 49.0806 22.6728 -7.26756 20.0683 -34.0408 TIMING: 43615500 CPU: 47683, 0.00976712/step Wall: 47683, 0.00976712/step, 17.3217 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43615500 1911.6433 10568.4260 6885.8991 88.2120 -81501.2323 758.0183 0.0000 0.0000 24268.5540 -37020.4795 308.4079 -61289.0335 -36847.8129 310.1197 18.0295 45.0988 349520.4670 -18.6784 -18.9364 PRESSURE: 43616000 42.3647 119.884 450 119.884 120.747 172.481 450 172.481 891.792 GPRESSURE: 43616000 -22.2628 -38.0956 217.977 133.935 268.798 72.1783 363.511 191.387 837.237 PRESSAVG: 43616000 -21.1358 13.7018 3.91973 13.7018 19.0309 -47.0921 3.91973 -47.0921 15.9274 GPRESSAVG: 43616000 -23.1218 13.3445 3.62465 12.4606 19.3316 -48.0028 3.43644 -46.5751 15.7222 TIMING: 43616000 CPU: 47687.8, 0.0096628/step Wall: 47687.8, 0.0096628/step, 17.1354 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43616000 1878.3331 10378.4914 6816.8055 85.8613 -81580.4149 719.9855 0.0000 0.0000 24568.9245 -37132.0136 312.2251 -61700.9381 -36947.2733 310.0610 351.6348 361.2575 349909.3122 4.6075 3.9773 PRESSURE: 43616500 -132.499 3.62207 -389.215 3.62207 -225.333 -19.1804 -389.215 -19.1804 -358.237 GPRESSURE: 43616500 -149.418 -71.381 -463.888 -99.8928 -158.422 124.831 -229.624 35.1721 -304.746 PRESSAVG: 43616500 -32.5469 26.8762 -24.3111 26.8762 17.1405 2.23334 -24.3111 2.23334 14.4654 GPRESSAVG: 43616500 -32.7199 25.5065 -23.2386 28.6294 17.6322 4.31653 -23.2631 1.09628 14.9754 TIMING: 43616500 CPU: 47692.7, 0.00969281/step Wall: 47692.7, 0.00969281/step, 17.1872 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43616500 1846.0380 10389.0757 6866.0892 99.7218 -81226.0464 538.9527 0.0000 0.0000 24457.5341 -37028.6349 310.8095 -61486.1690 -36850.3735 310.0529 -238.6896 -204.1955 350665.4699 -0.3137 -0.0374 LDB: ============= START OF LOAD BALANCING ============== 47698.8 LDB: ============== END OF LOAD BALANCING =============== 47698.8 LDB: =============== DONE WITH MIGRATION ================ 47698.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47699.2 LDB: Largest compute 2465 load 0.045516 is 13.8% of average load 0.329147 LDB: Average compute 0.012410 is 3.8% of average load 0.329147 LDB: TIME 47699.2 LOAD: AVG 0.329147 MAX 0.355841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47699.2 LOAD: AVG 0.329147 MAX 0.355841 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47699.2 LOAD: AVG 0.329147 MAX 0.348389 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47699.2 LDB: =============== DONE WITH MIGRATION ================ 47699.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43617000 -197.069 58.9363 464.617 58.9363 -340.139 -79.5064 464.617 -79.5064 -258.006 GPRESSURE: 43617000 -128.956 96.5078 489.933 -86.0413 -401.704 49.139 251.364 -22.133 -259.213 PRESSAVG: 43617000 1.1524 35.2999 -50.6168 35.2999 57.4012 -30.3299 -50.6168 -30.3299 12.8844 GPRESSAVG: 43617000 1.17478 34.7935 -50.544 34.1966 57.6714 -29.6209 -48.4775 -28.2923 12.3197 TIMING: 43617000 CPU: 47697.6, 0.00974698/step Wall: 47697.6, 0.00974699/step, 17.2819 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43617000 1952.8921 10420.2734 6867.4359 100.0674 -81289.9224 489.3570 0.0000 0.0000 24317.8280 -37142.0686 309.0341 -61459.8967 -36968.2080 310.4631 -265.0714 -263.2913 350766.1704 23.8127 23.7220 PRESSURE: 43617500 -536.599 323.331 95.0358 323.331 298.402 -10.6611 95.0358 -10.6611 -33.244 GPRESSURE: 43617500 -599.194 282.683 146.915 420.863 328.421 -13.4615 -46.5167 327.076 83.1211 PRESSAVG: 43617500 -35.1871 14.0994 49.3098 14.0994 7.65642 59.9715 49.3098 59.9715 3.66869 GPRESSAVG: 43617500 -34.9966 13.8433 49.2602 15.0768 8.10423 60.5851 46.0566 58.1563 2.23933 TIMING: 43617500 CPU: 47702.4, 0.00967305/step Wall: 47702.4, 0.00967304/step, 17.1495 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43617500 1924.6446 10389.1838 6881.5107 85.6750 -81416.1341 529.8535 0.0000 0.0000 24356.8574 -37248.4091 309.5301 -61605.2665 -37072.5797 309.8426 -90.4804 -62.5504 349833.0492 -7.9540 -8.2177 PRESSURE: 43618000 -338.477 116.53 68.3744 116.53 21.1296 209.385 68.3744 209.385 -334.741 GPRESSURE: 43618000 -200.169 51.2655 -20.6427 152.264 -93.8854 120.592 30.8739 176.487 -286.111 PRESSAVG: 43618000 -50.3851 -16.9978 15.7806 -16.9978 44.888 21.3408 15.7806 21.3408 3.85897 GPRESSAVG: 43618000 -46.6751 -16.5163 13.905 -18.6941 40.9492 17.7674 17.0859 22.801 2.08746 TIMING: 43618000 CPU: 47707.2, 0.00970796/step Wall: 47707.2, 0.00970796/step, 17.2101 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43618000 1949.1230 10358.9175 6905.1394 96.1525 -81393.7802 476.6067 0.0000 0.0000 24469.6169 -37138.2243 310.9631 -61607.8412 -36962.3348 310.3464 -217.3628 -193.3886 348835.8765 -0.5461 -1.2128 PRESSURE: 43618500 -658.556 239.541 -292.987 239.541 -98.1226 -94.8184 -292.987 -94.8184 27.466 GPRESSURE: 43618500 -410.28 295.599 -248.774 237.726 -60.419 -132.494 -202.621 -252.631 -217.03 PRESSAVG: 43618500 -79.9539 31.7703 -20.2202 31.7703 11.517 5.48878 -20.2202 5.48878 -11.0503 GPRESSAVG: 43618500 -78.8998 32.3212 -18.5795 33.3379 11.833 6.77824 -20.9843 5.88511 -11.8039 TIMING: 43618500 CPU: 47712.1, 0.00971446/step Wall: 47712.1, 0.00971446/step, 17.2202 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43618500 1868.5446 10383.7305 6889.3358 84.9644 -81246.6258 422.4573 0.0000 0.0000 24432.7108 -37164.8823 310.4941 -61597.5931 -36996.3679 309.2534 -243.0709 -229.2430 349300.1468 -26.4958 -26.2902 LDB: ============= START OF LOAD BALANCING ============== 47714.3 LDB: ============== END OF LOAD BALANCING =============== 47714.3 LDB: =============== DONE WITH MIGRATION ================ 47714.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47714.7 LDB: Largest compute 107 load 0.042808 is 13.0% of average load 0.329813 LDB: Average compute 0.012477 is 3.8% of average load 0.329813 LDB: TIME 47714.7 LOAD: AVG 0.329813 MAX 0.355943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47714.7 LOAD: AVG 0.329813 MAX 0.355943 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47714.7 LOAD: AVG 0.329813 MAX 0.348541 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47714.7 LDB: =============== DONE WITH MIGRATION ================ 47714.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43619000 285.498 -21.2262 79.2063 -21.2262 111.52 -98.1452 79.2063 -98.1452 541.946 GPRESSURE: 43619000 231.61 108.819 5.64376 14.2227 164.226 -249.908 80.9047 143.055 558.107 PRESSAVG: 43619000 -22.1053 -2.22083 -42.2685 -2.22083 61.9569 -19.5502 -42.2685 -19.5502 -29.2049 GPRESSAVG: 43619000 -22.5816 -1.5066 -44.9777 -4.11304 59.4317 -19.197 -41.721 -19.0714 -28.5423 TIMING: 43619000 CPU: 47716.9, 0.00968066/step Wall: 47716.9, 0.00968066/step, 17.159 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43619000 1864.0771 10424.4262 6889.6644 86.0809 -81348.3531 320.3158 0.0000 0.0000 24541.2880 -37222.5007 311.8739 -61763.7887 -37050.8161 309.7778 312.9879 317.9810 349819.8024 3.5489 2.7693 PRESSURE: 43619500 -179.976 26.7073 -10.275 26.7073 357.099 -400.923 -10.275 -400.923 -71.9104 GPRESSURE: 43619500 -160.329 45.4516 -64.9808 -20.346 369.7 -410.695 19.6487 -497.969 50.0497 PRESSAVG: 43619500 -29.581 23.5212 -28.6911 23.5212 55.2908 -52.2089 -28.6911 -52.2089 -10.343 GPRESSAVG: 43619500 -28.4445 22.0628 -26.7132 25.1497 56.4714 -52.6573 -30.0363 -49.8776 -11.2418 TIMING: 43619500 CPU: 47721.8, 0.00971581/step Wall: 47721.8, 0.0097158/step, 17.2199 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43619500 1896.0419 10408.9604 6949.5598 93.2916 -81311.9466 517.1210 0.0000 0.0000 24453.4447 -36993.5273 310.7576 -61446.9719 -36817.2384 310.3470 35.0709 86.4736 350200.8057 5.1223 5.5950 PRESSURE: 43620000 -612.574 -68.1262 278.98 -68.1262 -207.906 -27.1597 278.98 -27.1597 97.0872 GPRESSURE: 43620000 -751.053 -274.526 238.158 -34.0122 -176.004 -43.6385 179.678 95.5113 197.134 PRESSAVG: 43620000 -35.8053 -41.5705 -7.51009 -41.5705 -10.6725 20.2329 -7.51009 20.2329 10.3238 GPRESSAVG: 43620000 -34.1486 -39.9022 -6.65991 -43.4457 -10.9694 19.306 -7.89402 18.8984 9.50355 TIMING: 43620000 CPU: 47726.6, 0.00964681/step Wall: 47726.6, 0.00964681/step, 17.0963 hours remaining, 3945.199219 MB of memory 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 1931.3495 10530.2509 6848.2304 94.7680 -81158.2432 517.0822 0.0000 0.0000 24460.9142 -36775.6480 310.8525 -61236.5622 -36610.9281 310.8360 -241.1309 -243.3074 351287.2083 -12.0514 -11.8715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43620000 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 LDB: ============= START OF LOAD BALANCING ============== 47729.8 LDB: ============== END OF LOAD BALANCING =============== 47729.8 LDB: =============== DONE WITH MIGRATION ================ 47729.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47730.2 LDB: Largest compute 2465 load 0.045645 is 13.9% of average load 0.329526 LDB: Average compute 0.012443 is 3.8% of average load 0.329526 LDB: TIME 47730.2 LOAD: AVG 0.329526 MAX 0.352003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47730.2 LOAD: AVG 0.329526 MAX 0.352003 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47730.2 LOAD: AVG 0.329526 MAX 0.348134 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47730.2 LDB: =============== DONE WITH MIGRATION ================ 47730.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43620500 -676.432 185.654 -544.922 185.654 -210.866 -156.968 -544.922 -156.968 -396.112 GPRESSURE: 43620500 -624.824 167.696 -567.014 165.373 -319.36 -114.168 -388.865 -123.486 -317.497 PRESSAVG: 43620500 -27.3598 -12.8235 -7.9459 -12.8236 55.1648 -57.8382 -7.9459 -57.8382 -1.92431 GPRESSAVG: 43620500 -27.7337 -12.4587 -8.67749 -13.4391 53.905 -58.3504 -4.69831 -56.1041 -1.65697 TIMING: 43620500 CPU: 47731.4, 0.00964444/step Wall: 47731.4, 0.00964444/step, 17.0908 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43620500 1955.0166 10499.0724 6913.5739 85.9181 -81259.2684 565.1940 0.0000 0.0000 24610.7794 -36629.7141 312.7570 -61240.4935 -36442.9225 311.3338 -427.8030 -420.5606 351930.5351 8.6269 8.1714 PRESSURE: 43621000 -195.485 -491.542 258.91 -491.542 -100.593 -89.5206 258.91 -89.5206 381.863 GPRESSURE: 43621000 27.7044 -436.29 319.368 -464.359 -7.62929 -121.213 182.306 -119.846 156.361 PRESSAVG: 43621000 -44.5532 -8.84729 6.04825 -8.84729 51.8861 -59.371 6.04825 -59.371 12.1847 GPRESSAVG: 43621000 -45.2245 -8.48788 7.00012 -8.58213 52.6364 -61.7611 2.95276 -60.8581 10.1065 TIMING: 43621000 CPU: 47736.3, 0.00969075/step Wall: 47736.3, 0.00969075/step, 17.1715 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43621000 1888.9475 10437.5409 6920.9577 83.5557 -81340.7759 645.6055 0.0000 0.0000 24594.5039 -36769.6646 312.5502 -61364.1685 -36586.6442 311.8319 28.5948 58.8121 351258.4671 6.5059 5.8395 PRESSURE: 43621500 -75.3798 -156.35 53.7184 -156.35 378.733 -157.765 53.7184 -157.765 -192.59 GPRESSURE: 43621500 -41.1813 -295.828 128.891 15.3082 437.084 -270.98 38.4214 -138.081 -189.241 PRESSAVG: 43621500 -47.6158 -81.9552 6.91186 -81.9552 50.2438 16.2248 6.91186 16.2248 -5.86027 GPRESSAVG: 43621500 -46.2799 -81.8916 8.43255 -82.5512 49.6969 17.6664 7.49419 17.375 -4.82246 TIMING: 43621500 CPU: 47741.1, 0.00962089/step Wall: 47741.1, 0.00962088/step, 17.0463 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43621500 1934.3073 10412.4251 6955.3966 87.2033 -81435.0074 842.6319 0.0000 0.0000 24363.4679 -36839.5754 309.6141 -61203.0433 -36659.1634 310.9777 36.9211 68.8874 350326.8956 -1.0774 -0.4685 LDB: ============= START OF LOAD BALANCING ============== 47745.2 LDB: ============== END OF LOAD BALANCING =============== 47745.2 LDB: =============== DONE WITH MIGRATION ================ 47745.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47745.6 LDB: Largest compute 2464 load 0.044980 is 13.7% of average load 0.329421 LDB: Average compute 0.012442 is 3.8% of average load 0.329421 LDB: TIME 47745.6 LOAD: AVG 0.329421 MAX 0.358976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47745.6 LOAD: AVG 0.329421 MAX 0.358976 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47745.6 LOAD: AVG 0.329421 MAX 0.348866 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47745.6 LDB: =============== DONE WITH MIGRATION ================ 47745.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43622000 96.9252 224.647 241.344 224.647 -327.549 -13.6207 241.344 -13.6207 280.51 GPRESSURE: 43622000 -11.2458 404.526 165.193 319.553 -190.362 -88.0159 315.063 -101.677 304.197 PRESSAVG: 43622000 -6.53292 -7.09715 44.0009 -7.09715 32.3935 -25.304 44.0009 -25.304 27.1753 GPRESSAVG: 43622000 -7.78423 -5.36704 42.5049 -7.10839 32.4287 -24.6244 46.9441 -25.1961 27.243 TIMING: 43622000 CPU: 47745.9, 0.00965104/step Wall: 47745.9, 0.00965104/step, 17.0984 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43622000 1911.8961 10399.7500 6883.2781 88.0075 -81571.3278 701.1681 0.0000 0.0000 24654.1952 -36933.0330 313.3087 -61587.2282 -36756.5052 310.9483 16.6286 34.1964 349948.6544 17.6786 17.2958 PRESSURE: 43622500 -224.308 163.717 -268.411 163.717 -288.942 -45.6928 -268.411 -45.6928 160.23 GPRESSURE: 43622500 -233.29 250.733 -243.8 100.255 -227.871 42.2928 -281.373 -27.5241 172.343 PRESSAVG: 43622500 -71.321 21.2251 -17.2825 21.2251 45.2034 -30.8917 -17.2825 -30.8917 10.0139 GPRESSAVG: 43622500 -71.8591 19.2853 -17.4387 19.3597 43.6338 -30.8037 -16.6754 -31.8782 10.935 TIMING: 43622500 CPU: 47750.7, 0.00960984/step Wall: 47750.7, 0.00960984/step, 17.0241 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43622500 1886.8789 10445.6812 6903.9551 95.1042 -81274.5461 714.5320 0.0000 0.0000 24379.8628 -36848.5318 309.8225 -61228.3946 -36665.6542 310.1563 -117.6734 -96.2726 351738.8520 -5.3679 -5.7634 PRESSURE: 43623000 -1186.35 258.934 244.693 258.934 -417.023 206.726 244.693 206.726 139.026 GPRESSURE: 43623000 -1094.82 225.275 176.172 200.153 -410.133 50.5577 179.631 142.37 135.396 PRESSAVG: 43623000 -29.9889 9.74971 -16.622 9.74971 -14.0689 -31.8375 -16.622 -31.8375 27.064 GPRESSAVG: 43623000 -30.8947 10.5008 -15.7234 10.2286 -14.2068 -32.8714 -17.9896 -32.6067 26.4952 TIMING: 43623000 CPU: 47755.6, 0.00963777/step Wall: 47755.6, 0.00963777/step, 17.0722 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43623000 1896.0734 10268.3784 6838.1703 81.2245 -81032.4090 463.9495 0.0000 0.0000 24384.1379 -37100.4749 309.8768 -61484.6128 -36920.8418 310.2117 -488.1161 -456.5185 350752.6436 -5.6646 -6.2021 LDB: ============= START OF LOAD BALANCING ============== 47760.6 LDB: ============== END OF LOAD BALANCING =============== 47760.6 LDB: =============== DONE WITH MIGRATION ================ 47760.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47761 LDB: Largest compute 77 load 0.044631 is 13.6% of average load 0.329237 LDB: Average compute 0.012461 is 3.8% of average load 0.329237 LDB: TIME 47761 LOAD: AVG 0.329237 MAX 0.360082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47761 LOAD: AVG 0.329237 MAX 0.360082 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47761 LOAD: AVG 0.329237 MAX 0.348763 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47761 LDB: =============== DONE WITH MIGRATION ================ 47761 Info: useSync: 1 useProxySync: 0 PRESSURE: 43623500 85.28 -172.306 -114.865 -172.306 677.616 211.059 -114.865 211.059 75.9903 GPRESSURE: 43623500 48.5186 -55.4596 -156.92 -132.068 730.456 241.8 -147.205 78.9646 151.806 PRESSAVG: 43623500 -69.441 -7.67991 -6.64109 -7.67991 56.7185 -52.957 -6.64109 -52.957 17.5518 GPRESSAVG: 43623500 -69.4615 -7.47582 -4.76109 -11.034 56.8675 -52.7985 -7.02635 -50.6342 16.428 TIMING: 43623500 CPU: 47760.4, 0.00967599/step Wall: 47760.4, 0.00967599/step, 17.1386 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43623500 1822.6884 10520.0240 6849.2244 97.7557 -81556.9917 874.1158 0.0000 0.0000 24079.2988 -37313.8847 306.0029 -61393.1835 -37151.9047 309.4365 279.6289 310.2600 351166.2951 1.6098 1.2780 PRESSURE: 43624000 -106.127 25.403 -23.9613 25.403 250.124 233.321 -23.9613 233.321 -491.409 GPRESSURE: 43624000 -26.8171 -97.4179 172.339 44.2481 167.023 233.215 -154.978 378.981 -389.82 PRESSAVG: 43624000 -59.083 12.1808 -34.7245 12.1808 32.8665 -37.5661 -34.7245 -37.5661 -12.6014 GPRESSAVG: 43624000 -59.0686 12.5085 -33.8219 12.5306 30.7825 -37.9073 -36.1538 -38.1088 -10.9519 TIMING: 43624000 CPU: 47765.2, 0.00962083/step Wall: 47765.2, 0.00962083/step, 17.0396 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43624000 1925.6358 10347.7336 6872.2068 80.7607 -81698.8732 812.2895 0.0000 0.0000 24222.4887 -37437.7582 307.8225 -61660.2468 -37257.0351 308.0579 -115.8041 -83.2046 350143.9212 -12.9393 -13.0793 PRESSURE: 43624500 121.172 -278.161 107.513 -278.161 -636.56 266.39 107.513 266.39 230.704 GPRESSURE: 43624500 242.945 -38.214 178.697 -92.0958 -565.093 58.015 -14.9655 111.164 91.5331 PRESSAVG: 43624500 -60.4126 35.8335 -4.55888 35.8335 51.8896 -37.3931 -4.55888 -37.3931 14.9953 GPRESSAVG: 43624500 -59.5352 35.5053 -5.74203 36.8197 53.3521 -35.9466 -3.06158 -38.637 13.5114 TIMING: 43624500 CPU: 47770, 0.00966508/step Wall: 47770, 0.00966508/step, 17.1166 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43624500 1940.0135 10453.9047 6894.5378 97.1236 -81633.2152 795.9775 0.0000 0.0000 24259.2436 -37192.4144 308.2896 -61451.6580 -37017.4649 308.4524 -94.8949 -76.8719 349825.8425 2.1574 2.4428 LDB: ============= START OF LOAD BALANCING ============== 47776.1 LDB: ============== END OF LOAD BALANCING =============== 47776.1 LDB: =============== DONE WITH MIGRATION ================ 47776.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47776.5 LDB: Largest compute 2463 load 0.043475 is 13.2% of average load 0.330563 LDB: Average compute 0.012468 is 3.8% of average load 0.330563 LDB: TIME 47776.5 LOAD: AVG 0.330563 MAX 0.355986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47776.5 LOAD: AVG 0.330563 MAX 0.355986 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47776.5 LOAD: AVG 0.330563 MAX 0.349735 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47776.5 LDB: =============== DONE WITH MIGRATION ================ 47776.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43625000 25.5793 65.6212 -201.986 65.6212 -35.0869 -162.632 -201.986 -162.632 339.854 GPRESSURE: 43625000 46.7331 160.047 -254.204 64.1398 -13.2482 15.3047 -266.723 -325.024 320.74 PRESSAVG: 43625000 -22.8434 19.8528 -7.91153 19.8528 81.9258 -40.8827 -7.91153 -40.8827 -1.13242 GPRESSAVG: 43625000 -22.2369 19.8631 -9.7237 20.3223 82.4669 -40.7503 -7.53877 -39.6486 -2.20588 TIMING: 43625000 CPU: 47774.9, 0.00970636/step Wall: 47774.9, 0.00970636/step, 17.1883 hours remaining, 3945.199219 MB of memory 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 1844.8887 10492.8416 6948.4202 86.5530 -81494.2840 729.6677 0.0000 0.0000 24464.0043 -36927.9085 310.8917 -61391.9128 -36756.1633 309.9651 110.1155 118.0751 349481.5626 19.3167 19.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43625000 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: 43625500 -171.745 54.6556 71.0953 54.6556 -356.401 -341.242 71.0953 -341.242 149.223 GPRESSURE: 43625500 -6.64936 -96.1306 203.617 106.124 -392.957 -358.814 250.942 -301.491 96.2372 PRESSAVG: 43625500 20.9522 0.407655 91.3987 0.407655 30.6208 -69.2476 91.3987 -69.2476 1.37451 GPRESSAVG: 43625500 21.7145 0.354306 92.3444 0.262474 30.0568 -70.0872 91.3009 -68.154 2.13832 TIMING: 43625500 CPU: 47779.7, 0.00967241/step Wall: 47779.7, 0.00967241/step, 17.1269 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43625500 1902.9462 10381.8346 6901.6269 95.3520 -81207.2312 509.6138 0.0000 0.0000 24318.4859 -37097.3718 309.0425 -61415.8577 -36916.8898 309.1765 -126.3076 -101.1230 351505.8707 17.6492 17.9699 PRESSURE: 43626000 -666.962 -123.649 -615.349 -123.649 -551.706 -144.157 -615.349 -144.157 -57.0035 GPRESSURE: 43626000 -609.28 25.0419 -757.643 -131.521 -524.056 -11.6311 -323.937 -94.1669 -2.62317 PRESSAVG: 43626000 44.5597 25.1773 19.0793 25.1773 -54.1957 -18.5536 19.0793 -18.5536 0.424998 GPRESSAVG: 43626000 44.0204 24.6753 18.9086 27.0682 -54.0791 -16.9055 19.3392 -20.4186 -0.0916236 TIMING: 43626000 CPU: 47784.5, 0.00964112/step Wall: 47784.5, 0.00964112/step, 17.0701 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43626000 1935.9193 10499.8600 6882.1245 84.2268 -81248.9270 478.7660 0.0000 0.0000 24399.3636 -36968.6669 310.0703 -61368.0304 -36788.1720 310.5508 -425.2239 -378.6530 350077.5591 -3.0703 -3.3835 PRESSURE: 43626500 -162.403 109.898 -102.416 109.898 106.925 33.5758 -102.416 33.5758 416.941 GPRESSURE: 43626500 -85.0992 -12.8831 -180.124 42.3736 278.321 45.422 -203.105 -52.6898 206.261 PRESSAVG: 43626500 28.9391 -37.2443 28.1026 -37.2443 -6.2842 -20.9212 28.1026 -20.9212 -6.71816 GPRESSAVG: 43626500 31.0319 -36.831 26.635 -37.3935 -7.62754 -19.9632 27.6996 -21.1671 -7.73894 TIMING: 43626500 CPU: 47789.4, 0.0096547/step Wall: 47789.4, 0.0096547/step, 17.0928 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43626500 1912.8923 10567.0044 6878.7920 89.0208 -81571.2941 818.2997 0.0000 0.0000 24468.7432 -36836.5419 310.9520 -61305.2851 -36663.1633 310.1970 120.4875 133.1607 350366.7926 5.3122 5.2218 LDB: ============= START OF LOAD BALANCING ============== 47791.6 LDB: ============== END OF LOAD BALANCING =============== 47791.6 LDB: =============== DONE WITH MIGRATION ================ 47791.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47792 LDB: Largest compute 2463 load 0.042663 is 13.0% of average load 0.328993 LDB: Average compute 0.012447 is 3.8% of average load 0.328993 LDB: TIME 47792 LOAD: AVG 0.328993 MAX 0.365234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47792 LOAD: AVG 0.328993 MAX 0.365234 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47792 LOAD: AVG 0.328993 MAX 0.348507 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47792 LDB: =============== DONE WITH MIGRATION ================ 47792 Info: useSync: 1 useProxySync: 0 PRESSURE: 43627000 -355.372 115.319 106.504 115.319 61.9918 237.139 106.504 237.139 38.7815 GPRESSURE: 43627000 -236.034 83.233 71.6647 63.7372 37.0823 351.657 73.7342 199.601 -85.2966 PRESSAVG: 43627000 17.3122 -14.0056 56.9717 -14.0056 29.2727 -9.50567 56.9717 -9.50567 1.58936 GPRESSAVG: 43627000 15.3196 -12.9679 56.4066 -13.2759 30.0878 -9.01744 57.1837 -9.87537 1.75456 TIMING: 43627000 CPU: 47794.2, 0.00972764/step Wall: 47794.2, 0.00972764/step, 17.2206 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43627000 1876.8299 10511.5924 6927.1410 84.0629 -81392.9716 629.3527 0.0000 0.0000 24729.1077 -36634.8850 314.2607 -61363.9927 -36451.3730 312.1345 -84.8661 -94.7494 351199.8692 16.0581 15.7207 PRESSURE: 43627500 -70.9495 -90.5278 -317.568 -90.5278 110.2 -82.7969 -317.568 -82.7969 -456.715 GPRESSURE: 43627500 -61.2155 -22.9537 -227.369 -97.4518 131.224 -131.968 -155.161 8.93722 -411.106 PRESSAVG: 43627500 -9.9687 -15.6159 28.0576 -15.6159 -18.5326 8.13085 28.0576 8.13085 -5.5499 GPRESSAVG: 43627500 -9.54899 -15.8906 27.8334 -15.8314 -17.2479 8.13751 29.7129 6.18409 -4.41921 TIMING: 43627500 CPU: 47799.1, 0.00975328/step Wall: 47799.1, 0.00975327/step, 17.2646 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43627500 1876.8870 10458.9748 6884.6485 96.2827 -81249.3382 543.3593 0.0000 0.0000 24286.0405 -37103.1455 308.6302 -61389.1860 -36932.9780 310.4910 -139.1549 -113.6990 350553.1947 -11.3504 -10.4054 PRESSURE: 43628000 -298.262 -422.691 -206.202 -422.691 193.126 -80.6157 -206.202 -80.6157 -603.561 GPRESSURE: 43628000 -278.191 -432.325 -256.967 -483.109 106.305 69.5272 -272.354 -88.106 -490.969 PRESSAVG: 43628000 0.843837 -3.04679 -6.04651 -3.04679 24.5062 9.70529 -6.04651 9.70529 -3.4539 GPRESSAVG: 43628000 0.0606281 -4.26814 -6.17327 -3.26333 24.3632 10.1998 -8.38775 9.41202 -4.93935 TIMING: 43628000 CPU: 47804, 0.00972943/step Wall: 47804, 0.00972943/step, 17.2211 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43628000 1918.2273 10429.9210 6945.8891 86.1452 -81457.3534 670.0654 0.0000 0.0000 24335.4214 -37071.6839 309.2577 -61407.1053 -36894.4698 310.3560 -236.2321 -220.9515 350699.7920 7.2987 6.4948 LDB: ============= START OF LOAD BALANCING ============== 47807.1 LDB: ============== END OF LOAD BALANCING =============== 47807.1 LDB: =============== DONE WITH MIGRATION ================ 47807.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47807.5 LDB: Largest compute 2694 load 0.041794 is 12.7% of average load 0.329201 LDB: Average compute 0.012418 is 3.8% of average load 0.329201 LDB: TIME 47807.5 LOAD: AVG 0.329201 MAX 0.355083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47807.5 LOAD: AVG 0.329201 MAX 0.355083 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47807.5 LOAD: AVG 0.329201 MAX 0.347983 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47807.5 LDB: =============== DONE WITH MIGRATION ================ 47807.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43628500 -121.453 -51.195 130.371 -51.195 -28.0007 -240.384 130.371 -240.384 -41.2939 GPRESSURE: 43628500 40.1364 -232.547 46.4253 -162.443 -165.793 -75.0647 261.974 -228.914 -24.1733 PRESSAVG: 43628500 32.4557 8.87708 17.7417 8.87708 -27.8324 -55.6214 17.7417 -55.6214 2.31292 GPRESSAVG: 43628500 34.6436 9.07836 18.6173 9.6785 -28.1878 -56.9201 17.6744 -54.4131 2.90872 TIMING: 43628500 CPU: 47808.8, 0.00972222/step Wall: 47808.8, 0.00972222/step, 17.207 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43628500 1882.0685 10392.5059 6860.4636 78.6316 -81487.7110 777.7756 0.0000 0.0000 24435.8397 -37060.4261 310.5338 -61496.2658 -36870.2246 310.5078 -63.5826 -49.9434 350662.0575 2.3121 3.1215 PRESSURE: 43629000 -53.4912 -85.4631 -88.4023 -85.4631 -241.259 179.432 -88.4023 179.432 -169.379 GPRESSURE: 43629000 -33.1371 6.99714 -135.769 82.6507 -201.658 -20.7142 -178.367 20.9823 -240.182 PRESSAVG: 43629000 58.593 5.36763 41.7277 5.36763 -43.243 61.0405 41.7277 61.0405 -35.5287 GPRESSAVG: 43629000 57.1596 6.38752 41.1505 5.73575 -43.8432 61.4156 41.1582 61.9196 -36.1932 TIMING: 43629000 CPU: 47813.7, 0.00968629/step Wall: 47813.7, 0.00968629/step, 17.142 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43629000 1912.3162 10448.2959 6926.3376 83.7878 -81355.4045 589.6112 0.0000 0.0000 24260.9994 -37134.0563 308.3119 -61395.0558 -36969.6393 309.9516 -154.7098 -158.3258 350849.1965 -6.7262 -7.6256 PRESSURE: 43629500 -160.425 247.212 -282.772 247.212 -619.069 -422.382 -282.772 -422.382 -551.765 GPRESSURE: 43629500 -173.222 124.205 -148.471 192.164 -620.418 -282.832 -257.788 -348.541 -564.846 PRESSAVG: 43629500 -13.9403 6.27066 5.7266 6.27066 43.9184 43.3057 5.7266 43.3057 10.7502 GPRESSAVG: 43629500 -12.8561 6.04539 6.99379 5.53437 42.7332 44.8019 4.33751 43.3491 10.323 TIMING: 43629500 CPU: 47818.6, 0.00975704/step Wall: 47818.6, 0.00975704/step, 17.2659 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43629500 1913.2862 10395.3112 6868.2375 95.7063 -81328.1325 518.7082 0.0000 0.0000 24416.7716 -37120.1116 310.2915 -61536.8832 -36942.7976 309.3732 -443.7528 -452.8289 350526.0070 13.5761 13.4000 LDB: ============= START OF LOAD BALANCING ============== 47822.7 LDB: ============== END OF LOAD BALANCING =============== 47822.7 LDB: =============== DONE WITH MIGRATION ================ 47822.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47823.1 LDB: Largest compute 111 load 0.042422 is 12.8% of average load 0.330908 LDB: Average compute 0.012429 is 3.8% of average load 0.330908 LDB: TIME 47823.1 LOAD: AVG 0.330908 MAX 0.356778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47823.1 LOAD: AVG 0.330908 MAX 0.356778 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47823.1 LOAD: AVG 0.330908 MAX 0.349488 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47823.1 LDB: =============== DONE WITH MIGRATION ================ 47823.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43630000 -461.457 256.732 -228.655 256.732 341.647 -95.8724 -228.655 -95.8724 17.4718 GPRESSURE: 43630000 -405.403 260.354 -172.103 249.058 299.643 -127.913 -346.706 -183.325 80.4692 PRESSAVG: 43630000 -5.73841 -30.2752 -10.8729 -30.2752 -18.1924 -58.7508 -10.8729 -58.7508 -15.5191 GPRESSAVG: 43630000 -5.02227 -30.0067 -11.3235 -31.3315 -17.8713 -58.5068 -12.2071 -59.6765 -14.6915 TIMING: 43630000 CPU: 47823.4, 0.00972565/step Wall: 47823.4, 0.00972565/step, 17.209 hours remaining, 3945.199219 MB of memory 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 1847.0886 10453.4659 6920.3065 97.1276 -81374.8395 631.8807 0.0000 0.0000 24062.3448 -37362.6254 305.7874 -61424.9702 -37188.2260 309.3182 -34.1128 -8.4301 350133.4199 -13.1499 -12.5283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43630000 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: 43630500 -170.831 149.282 224.358 149.282 -655.678 134.798 224.358 134.798 -449.452 GPRESSURE: 43630500 -270.019 183.221 252.046 71.3745 -603.8 -38.0126 300.365 253.366 -360.3 PRESSAVG: 43630500 -10.0152 -42.1754 -47.3156 -42.1754 38.6626 -30.0729 -47.3156 -30.0729 -1.95646 GPRESSAVG: 43630500 -10.3436 -42.6605 -47.3924 -41.0537 39.1949 -30.0342 -47.2172 -26.8528 -3.57529 TIMING: 43630500 CPU: 47828.3, 0.00966705/step Wall: 47828.3, 0.00966705/step, 17.104 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43630500 1908.2137 10440.1510 6935.4704 92.0010 -81349.1590 581.2366 0.0000 0.0000 24259.1919 -37132.8944 308.2890 -61392.0863 -36957.6699 309.0199 -425.3204 -411.3729 351363.2894 8.8970 8.4253 PRESSURE: 43631000 242.879 269.041 227.087 269.041 3.04737 -368.505 227.087 -368.505 227.77 GPRESSURE: 43631000 302.427 161.77 237.7 283.572 88.5093 -299.709 303.213 -349.74 169.646 PRESSAVG: 43631000 -9.68273 -10.6965 -25.7719 -10.6965 20.8596 -12.3917 -25.7719 -12.3917 6.3217 GPRESSAVG: 43631000 -9.5998 -11.8587 -26.4968 -11.1768 20.5218 -13.274 -25.0743 -12.0127 5.96866 TIMING: 43631000 CPU: 47833.1, 0.00969705/step Wall: 47833.1, 0.00969705/step, 17.1557 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43631000 1953.8448 10455.6074 6916.7069 96.8335 -81354.7657 529.2858 0.0000 0.0000 24466.8997 -36935.5875 310.9285 -61402.4872 -36752.8216 310.5314 157.8989 186.8608 348839.9404 5.8329 5.6302 LDB: ============= START OF LOAD BALANCING ============== 47838.2 LDB: ============== END OF LOAD BALANCING =============== 47838.2 LDB: =============== DONE WITH MIGRATION ================ 47838.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47838.6 LDB: Largest compute 77 load 0.044118 is 13.3% of average load 0.330718 LDB: Average compute 0.012481 is 3.8% of average load 0.330718 LDB: TIME 47838.6 LOAD: AVG 0.330718 MAX 0.352017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47838.6 LOAD: AVG 0.330718 MAX 0.352017 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47838.6 LOAD: AVG 0.330718 MAX 0.349379 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47838.6 LDB: =============== DONE WITH MIGRATION ================ 47838.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43631500 -302.335 138.142 -142.39 138.142 272.688 248.474 -142.39 248.474 306.441 GPRESSURE: 43631500 -284.995 140.785 -204.883 -79.903 288.825 123.43 -193.345 262.956 352.629 PRESSAVG: 43631500 -23.6792 -1.29314 5.32299 -1.29314 57.6041 31.5937 5.32299 31.5937 -2.93049 GPRESSAVG: 43631500 -24.7855 -1.13698 4.11145 -3.16925 56.8219 30.9716 4.8193 31.7702 -3.23153 TIMING: 43631500 CPU: 47838, 0.00970262/step Wall: 47838, 0.00970262/step, 17.1642 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43631500 1915.2551 10431.9925 6960.6520 83.5459 -81718.1167 766.5036 0.0000 0.0000 24434.1807 -37125.9870 310.5127 -61560.1676 -36942.5740 310.9043 92.2647 118.8193 349919.5372 10.3315 9.6016 PRESSURE: 43632000 54.8414 -28.4181 -136.535 -28.4181 133.311 -1.70447 -136.535 -1.70447 -304.651 GPRESSURE: 43632000 6.08849 239.654 -307.58 43.5173 209.186 73.8064 77.0255 61.3707 -250.414 PRESSAVG: 43632000 -6.16862 35.3295 27.681 35.3295 40.3942 -30.2469 27.681 -30.2469 18.5545 GPRESSAVG: 43632000 -4.19939 32.7956 27.2268 36.1532 38.3669 -29.2495 27.0909 -31.4774 16.6636 TIMING: 43632000 CPU: 47842.8, 0.00963956/step Wall: 47842.8, 0.00963956/step, 17.0513 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43632000 1864.0838 10464.2873 6954.8460 98.4859 -81682.7204 696.4538 0.0000 0.0000 24475.9587 -37128.6049 311.0437 -61604.5636 -36939.5059 310.3725 -38.8328 -11.7132 349531.7540 17.5933 16.9437 PRESSURE: 43632500 95.3465 -84.3641 23.8122 -84.3641 -215.246 -311.793 23.8122 -311.793 139.621 GPRESSURE: 43632500 137.542 -166.556 52.7428 -121.95 -430.162 -212.51 114.315 -331.313 332.123 PRESSAVG: 43632500 -8.831 36.796 -40.1378 36.796 28.4055 -18.7501 -40.1378 -18.7501 10.7523 GPRESSAVG: 43632500 -10.3598 39.3747 -39.2595 36.8919 29.2946 -20.6911 -38.9007 -17.076 10.6401 TIMING: 43632500 CPU: 47847.6, 0.0096477/step Wall: 47847.6, 0.0096477/step, 17.0644 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43632500 1909.6005 10364.0874 6912.0807 73.0029 -81484.6429 689.4229 0.0000 0.0000 24513.6902 -37022.7583 311.5232 -61536.4485 -36845.3205 310.7052 6.5739 13.1676 352375.0106 10.1089 9.8583 LDB: ============= START OF LOAD BALANCING ============== 47853.6 LDB: ============== END OF LOAD BALANCING =============== 47853.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47853.6 LDB: ============= START OF LOAD BALANCING ============== 47854 LDB: Largest compute 2547 load 0.040165 is 12.2% of average load 0.329137 LDB: Average compute 0.012413 is 3.8% of average load 0.329137 LDB: TIME 47854 LOAD: AVG 0.329137 MAX 0.359313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47854 LOAD: AVG 0.329137 MAX 0.359313 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47854 LOAD: AVG 0.329137 MAX 0.348158 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47854 LDB: =============== DONE WITH MIGRATION ================ 47854 Info: useSync: 1 useProxySync: 0 PRESSURE: 43633000 480.899 -141.746 31.791 -141.746 -235.894 96.9686 31.791 96.9686 463.348 GPRESSURE: 43633000 334.282 -110.134 55.2112 -135.006 -24.6123 159.299 160.882 144.875 470.983 PRESSAVG: 43633000 -14.9548 49.3646 8.90168 49.3646 0.729717 -18.2353 8.90168 -18.2353 14.6305 GPRESSAVG: 43633000 -15.0628 49.0134 9.12637 48.7417 2.5278 -18.3465 8.30371 -20.2302 14.1494 TIMING: 43633000 CPU: 47852.4, 0.00966232/step Wall: 47852.4, 0.00966232/step, 17.0889 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43633000 1866.9428 10406.6147 6910.3672 98.7976 -81226.1407 458.7083 0.0000 0.0000 24441.7995 -37042.9106 310.6096 -61484.7101 -36859.6710 310.2253 236.1177 260.2174 351001.5370 0.1351 0.5381 PRESSURE: 43633500 -40.5053 179.722 -76.5504 179.722 23.2995 -3.71481 -76.5504 -3.71481 -286.96 GPRESSURE: 43633500 -31.331 155.418 -38.453 222.859 -5.5741 -26.1028 16.4251 -13.5522 -190.029 PRESSAVG: 43633500 23.7463 -46.515 -42.4609 -46.515 -41.9781 52.2816 -42.4609 52.2816 -41.2935 GPRESSAVG: 43633500 25.5334 -45.6239 -42.9804 -44.548 -43.0172 53.1333 -42.849 52.8755 -42.7379 TIMING: 43633500 CPU: 47857.3, 0.00967185/step Wall: 47857.3, 0.00967185/step, 17.1044 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43633500 1936.4998 10420.2210 6930.6872 83.2104 -81128.6213 494.6402 0.0000 0.0000 24432.9521 -36830.4107 310.4971 -61263.3627 -36649.6768 310.5225 -101.3884 -75.6448 351313.3936 -19.8418 -20.0739 PRESSURE: 43634000 -70.0397 119.059 35.0266 119.059 -144.32 25.6687 35.0266 25.6687 72.8312 GPRESSURE: 43634000 -94.2009 -59.355 199.582 77.8355 -124.291 -85.575 40.0555 202.655 132.255 PRESSAVG: 43634000 32.0639 -44.5091 -17.2939 -44.5091 60.7838 63.2835 -17.2939 63.2835 -19.369 GPRESSAVG: 43634000 31.158 -46.5225 -19.0356 -44.9072 61.6503 62.3585 -16.026 62.2054 -17.8007 TIMING: 43634000 CPU: 47862.1, 0.00969173/step Wall: 47862.1, 0.00969173/step, 17.1382 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43634000 1918.9126 10401.6864 6896.1540 88.4760 -81345.5991 683.9299 0.0000 0.0000 24609.8189 -36746.6213 312.7448 -61356.4402 -36565.2151 311.2484 -47.1763 -28.7457 350916.7414 24.4929 25.0025 PRESSURE: 43634500 -679.832 16.7442 -197.764 16.7442 290.429 -163.359 -197.764 -163.359 187.258 GPRESSURE: 43634500 -540.943 -96.4424 -210.905 -82.9855 195.046 -204.034 -69.4312 3.35972 143.809 PRESSAVG: 43634500 55.6514 21.4986 -61.4156 21.4986 -12.377 -6.08787 -61.4156 -6.08787 -10.8279 GPRESSAVG: 43634500 56.0382 21.3909 -61.8511 22.5255 -14.1213 -7.30343 -62.532 -5.9257 -10.1481 TIMING: 43634500 CPU: 47866.9, 0.00966191/step Wall: 47866.9, 0.00966191/step, 17.0841 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43634500 1957.2158 10560.4542 6932.8296 88.4869 -81562.7517 689.9609 0.0000 0.0000 24372.3614 -36961.4430 309.7271 -61333.8044 -36782.5063 311.2423 -67.3819 -67.3625 350609.8793 10.8155 10.5896 LDB: ============= START OF LOAD BALANCING ============== 47869.1 LDB: ============== END OF LOAD BALANCING =============== 47869.1 LDB: =============== DONE WITH MIGRATION ================ 47869.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47869.5 LDB: Largest compute 77 load 0.041941 is 12.7% of average load 0.329450 LDB: Average compute 0.012458 is 3.8% of average load 0.329450 LDB: TIME 47869.5 LOAD: AVG 0.32945 MAX 0.353198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47869.5 LOAD: AVG 0.32945 MAX 0.353198 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47869.5 LOAD: AVG 0.32945 MAX 0.34896 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47869.5 LDB: =============== DONE WITH MIGRATION ================ 47869.5 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 -477.68 357.012 8.38304 357.012 -348.514 497.473 8.38304 497.473 182.807 GPRESSURE: 43635000 -530.898 261.637 -1.71638 166.132 -284.609 418.776 13.0637 456.147 193.728 PRESSAVG: 43635000 32.7398 -16.9932 -71.5557 -16.9932 23.1729 32.7211 -71.5557 32.7211 15.911 GPRESSAVG: 43635000 33.6313 -13.4063 -71.1761 -18.3302 24.7835 32.6627 -71.0504 32.9095 16.747 TIMING: 43635000 CPU: 47871.9, 0.00987207/step Wall: 47871.9, 0.00987207/step, 17.4544 hours remaining, 3945.199219 MB of memory 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 1907.0521 10497.2815 6942.0245 88.5108 -80999.1044 427.7921 0.0000 0.0000 24309.5286 -36826.9148 308.9287 -61136.4434 -36644.8027 310.5437 -214.4624 -207.2597 351744.5435 23.9413 25.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43635000 PRESSURE: 43635500 -92.2573 -95.1767 -192.031 -95.1767 314.913 161.041 -192.031 161.041 -193.535 GPRESSURE: 43635500 -80.6606 -265.678 -369.606 13.7179 269.721 142.871 -226.627 -36.5998 -131.395 PRESSAVG: 43635500 -12.4462 -59.3181 -66.7355 -59.3181 56.7353 -1.94672 -66.7355 -1.94672 -4.11065 GPRESSAVG: 43635500 -13.97 -60.1718 -69.0175 -56.9983 57.4352 -2.43645 -66.2004 -2.49806 -2.65589 TIMING: 43635500 CPU: 47876.7, 0.00970636/step Wall: 47876.7, 0.00970636/step, 17.16 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43635500 1953.1772 10509.5314 6937.2976 83.9351 -81251.5451 673.7937 0.0000 0.0000 24367.9895 -36725.8205 309.6716 -61093.8101 -36553.0156 311.1165 9.7068 19.2217 351324.0851 13.3928 13.6031 PRESSURE: 43636000 -475.025 139.985 -20.2555 139.985 105.53 -47.3978 -20.2555 -47.3978 -67.7323 GPRESSURE: 43636000 -416.747 115.827 -109.992 25.8849 260.813 -25.2396 -17.0703 -386.543 -224.483 PRESSAVG: 43636000 -78.6824 -29.8159 4.80708 -29.8159 68.7846 39.5515 4.80708 39.5515 -2.77511 GPRESSAVG: 43636000 -77.4226 -29.831 6.77669 -32.1915 68.6892 39.9819 4.78939 41.3746 -4.81349 TIMING: 43636000 CPU: 47881.6, 0.00963902/step Wall: 47881.6, 0.00963903/step, 17.0397 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43636000 1929.1317 10506.6538 6936.9194 85.1285 -81391.5580 578.5143 0.0000 0.0000 24562.6553 -36792.5550 312.1454 -61355.2103 -36616.0455 310.3849 -145.7427 -126.8057 351623.6124 -4.2243 -4.5156 LDB: ============= START OF LOAD BALANCING ============== 47884.7 LDB: ============== END OF LOAD BALANCING =============== 47884.7 LDB: =============== DONE WITH MIGRATION ================ 47884.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47885.1 LDB: Largest compute 2463 load 0.042314 is 12.9% of average load 0.327864 LDB: Average compute 0.012400 is 3.8% of average load 0.327864 LDB: TIME 47885.1 LOAD: AVG 0.327864 MAX 0.358446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47885.1 LOAD: AVG 0.327864 MAX 0.358446 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47885.1 LOAD: AVG 0.327864 MAX 0.347278 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47885.1 LDB: =============== DONE WITH MIGRATION ================ 47885.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43636500 -769.852 -163.783 24.7382 -163.783 -773.182 -374.331 24.7382 -374.331 -394.082 GPRESSURE: 43636500 -769.431 -206.689 84.7202 -216.137 -632.39 -233.936 44.1696 -126.995 -476.044 PRESSAVG: 43636500 -54.4538 -16.585 15.4318 -16.585 79.535 -23.4183 15.4318 -23.4183 -10.8665 GPRESSAVG: 43636500 -53.8833 -16.4342 15.0714 -18.4642 79.3335 -22.7779 14.44 -22.3513 -11.1657 TIMING: 43636500 CPU: 47886.4, 0.00966656/step Wall: 47886.4, 0.00966656/step, 17.087 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43636500 1944.1135 10449.9572 6960.8871 98.3911 -81273.6967 383.4942 0.0000 0.0000 24395.8151 -37041.0385 310.0252 -61436.8536 -36862.1047 310.0796 -645.7052 -625.9552 351954.6461 4.7382 4.7615 PRESSURE: 43637000 -159.929 22.7881 149.615 22.7881 327.617 31.8998 149.615 31.8998 -2.31593 GPRESSURE: 43637000 -83.9083 156.422 142.518 -173.882 215.057 17.6101 206.474 77.367 90.9922 PRESSAVG: 43637000 -21.987 11.5922 -7.18832 11.5922 41.8442 50.229 -7.18832 50.229 13.3419 GPRESSAVG: 43637000 -21.0366 11.266 -7.26565 13.102 39.9159 48.702 -4.72627 50.0238 13.5653 TIMING: 43637000 CPU: 47891.2, 0.00967247/step Wall: 47891.2, 0.00967247/step, 17.0961 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43637000 1861.2309 10311.8889 6953.0514 89.1645 -81162.8658 482.3858 0.0000 0.0000 24604.7159 -36860.4284 312.6799 -61465.1442 -36684.9132 310.5494 55.1242 74.0471 350378.2961 11.0664 10.8148 PRESSURE: 43637500 -359.707 331.484 -39.0122 331.484 131.96 162.541 -39.0122 162.541 -311.553 GPRESSURE: 43637500 -332.001 301.399 -73.9023 294.048 105.984 106.606 -186.195 -63.3652 -199.715 PRESSAVG: 43637500 -18.0374 0.823503 -6.28805 0.823503 11.5072 -19.2094 -6.28805 -19.2094 3.85774 GPRESSAVG: 43637500 -17.5325 0.38297 -4.79324 2.44564 11.7778 -20.2064 -8.62484 -18.216 2.94036 TIMING: 43637500 CPU: 47896, 0.00964726/step Wall: 47896, 0.00964726/step, 17.0502 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43637500 1880.4691 10397.8196 6895.8974 80.0965 -81490.5893 682.2285 0.0000 0.0000 24461.9396 -37092.1386 310.8655 -61554.0782 -36914.4962 310.0131 -179.7667 -141.9110 350885.5893 -0.8908 -0.9381 LDB: ============= START OF LOAD BALANCING ============== 47900.2 LDB: ============== END OF LOAD BALANCING =============== 47900.2 LDB: =============== DONE WITH MIGRATION ================ 47900.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47900.6 LDB: Largest compute 2463 load 0.043382 is 13.1% of average load 0.330186 LDB: Average compute 0.012427 is 3.8% of average load 0.330186 LDB: TIME 47900.6 LOAD: AVG 0.330186 MAX 0.361636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47900.6 LOAD: AVG 0.330186 MAX 0.361636 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47900.6 LOAD: AVG 0.330186 MAX 0.349478 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47900.6 LDB: =============== DONE WITH MIGRATION ================ 47900.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43638000 280.199 119.229 175.255 119.229 -460.097 155.788 175.255 155.788 -265.023 GPRESSURE: 43638000 158.186 252.192 34.7854 207.254 -407.179 344.292 283.398 131.123 -174.259 PRESSAVG: 43638000 80.981 -9.75589 53.6086 -9.75589 -18.7246 26.0707 53.6086 26.0707 41.227 GPRESSAVG: 43638000 82.0347 -9.73179 52.4425 -8.51176 -18.7727 27.0238 53.9568 25.6785 40.2727 TIMING: 43638000 CPU: 47900.9, 0.00967188/step Wall: 47900.9, 0.00967188/step, 17.0924 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43638000 1946.0750 10439.9892 6911.0021 88.0388 -81123.0037 485.1816 0.0000 0.0000 24430.5159 -36822.2012 310.4662 -61252.7171 -36645.3740 310.2457 -148.3072 -141.0843 350437.8528 34.4945 34.5116 PRESSURE: 43638500 -319.527 70.1608 -307.427 70.1608 -88.6827 318.248 -307.427 318.248 -262.459 GPRESSURE: 43638500 -215.112 50.0942 -232.914 -135.065 -31.4073 373.096 -223.322 319.024 -286.977 PRESSAVG: 43638500 48.4319 -10.0755 -24.775 -10.0755 17.8415 -39.8918 -24.775 -39.8918 -30.1165 GPRESSAVG: 43638500 47.2681 -9.2154 -22.7087 -8.45147 18.1895 -39.8632 -25.5003 -37.4611 -30.5178 TIMING: 43638500 CPU: 47905.7, 0.0096687/step Wall: 47905.7, 0.0096687/step, 17.0854 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43638500 1937.3115 10495.2466 6908.4965 94.6877 -81488.6313 554.5005 0.0000 0.0000 24595.2386 -36903.1500 312.5595 -61498.3885 -36731.2074 310.2675 -223.5560 -177.8322 350048.3661 12.0523 11.6466 PRESSURE: 43639000 -152.632 -429.894 -163.566 -429.894 232.315 -31.0266 -163.566 -31.0266 488.401 GPRESSURE: 43639000 -89.9674 -381.263 -20.1863 -151.955 377.744 -13.4399 -138.047 15.158 364.637 PRESSAVG: 43639000 27.3658 23.3717 22.3376 23.3717 -1.13472 -10.4093 22.3376 -10.4093 -26.5114 GPRESSAVG: 43639000 27.4451 21.8868 21.9038 24.1018 -1.20268 -8.3576 21.316 -11.5474 -26.9384 TIMING: 43639000 CPU: 47910.5, 0.00962244/step Wall: 47910.5, 0.00962244/step, 17.0023 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43639000 1873.6224 10388.4583 6948.7668 83.9440 -81320.9229 611.2890 0.0000 0.0000 24476.7154 -36938.1270 311.0533 -61414.8424 -36770.6541 311.1776 189.3614 217.4712 350733.2334 -0.0934 -0.2320 LDB: ============= START OF LOAD BALANCING ============== 47915.6 LDB: ============== END OF LOAD BALANCING =============== 47915.6 LDB: =============== DONE WITH MIGRATION ================ 47915.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47916 LDB: Largest compute 111 load 0.043047 is 13.1% of average load 0.329701 LDB: Average compute 0.012437 is 3.8% of average load 0.329701 LDB: TIME 47916 LOAD: AVG 0.329701 MAX 0.362086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47916 LOAD: AVG 0.329701 MAX 0.362086 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47916 LOAD: AVG 0.329701 MAX 0.348983 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47916 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47916 PRESSURE: 43639500 358.503 240.737 -125.984 240.737 347.045 128.265 -125.984 128.265 344.025 GPRESSURE: 43639500 419.025 242.219 -127.69 182.804 332.014 163.76 -232.063 227.511 349.819 PRESSAVG: 43639500 37.0631 11.0365 33.3937 11.0365 -26.2268 4.31716 33.3937 4.31716 25.4957 GPRESSAVG: 43639500 36.5071 9.98873 34.845 10.179 -27.0159 4.10652 32.1283 5.97522 27.7095 TIMING: 43639500 CPU: 47915.4, 0.00964518/step Wall: 47915.4, 0.00964518/step, 17.0412 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43639500 1881.5020 10566.9573 6918.8312 82.4053 -81566.1821 776.3763 0.0000 0.0000 24431.7252 -36908.3848 310.4815 -61340.1100 -36734.4356 310.3782 349.8574 366.9530 349465.3907 12.1107 12.4002 PRESSURE: 43640000 411.657 269.336 -162.151 269.336 61.5632 -169.726 -162.151 -169.726 220.023 GPRESSURE: 43640000 387.485 211.01 -79.5216 225.776 50.4915 -10.4811 -123.601 83.8296 322.931 PRESSAVG: 43640000 41.9958 -18.8961 17.5294 -18.8961 37.4055 48.8481 17.5294 48.8481 -11.8917 GPRESSAVG: 43640000 41.5959 -18.1779 17.2859 -20.5767 36.2666 50.9721 19.7648 47.0564 -11.4542 TIMING: 43640000 CPU: 47920.2, 0.0096542/step Wall: 47920.2, 0.0096542/step, 17.0558 hours remaining, 3945.199219 MB of memory 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 1885.6415 10497.2606 6945.5933 85.7870 -81340.8774 592.3448 0.0000 0.0000 24345.3813 -36988.8689 309.3843 -61334.2502 -36813.1851 309.7389 231.0813 253.6357 350352.5699 22.5032 22.1361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43640000 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: 43640500 -92.0518 497.52 126.341 497.52 222.717 -64.8772 126.341 -64.8772 -185.945 GPRESSURE: 43640500 -31.5309 576.329 34.4813 526.235 34.2395 -108.383 216.938 -16.1652 4.66998 PRESSAVG: 43640500 30.7592 -5.90022 17.476 -5.90022 -16.3562 -64.8057 17.476 -64.8057 43.6418 GPRESSAVG: 43640500 30.117 -6.67476 16.6694 -6.18256 -15.7428 -65.0034 16.6845 -62.8231 43.8939 TIMING: 43640500 CPU: 47925.1, 0.00979843/step Wall: 47925.1, 0.00979843/step, 17.3092 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43640500 1901.8676 10459.5790 6891.3500 84.9462 -81151.7509 551.2165 0.0000 0.0000 24181.9103 -37080.8813 307.3069 -61262.7916 -36906.0673 309.7339 -18.4267 2.4595 351486.6822 19.3483 19.4227 LDB: ============= START OF LOAD BALANCING ============== 47931.1 LDB: ============== END OF LOAD BALANCING =============== 47931.1 LDB: =============== DONE WITH MIGRATION ================ 47931.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47931.5 LDB: Largest compute 2463 load 0.045395 is 13.7% of average load 0.330617 LDB: Average compute 0.012444 is 3.8% of average load 0.330617 LDB: TIME 47931.5 LOAD: AVG 0.330617 MAX 0.354968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47931.5 LOAD: AVG 0.330617 MAX 0.354968 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47931.5 LOAD: AVG 0.330617 MAX 0.350264 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47931.5 LDB: =============== DONE WITH MIGRATION ================ 47931.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43641000 -278.489 -124.56 -48.4858 -124.56 -244.581 55.2499 -48.4858 55.2499 116.05 GPRESSURE: 43641000 -243.363 -150.834 -123.283 -123.871 -306.978 -67.4365 -59.9282 374.725 181.352 PRESSAVG: 43641000 38.9873 6.78531 -12.6966 6.78531 13.6493 -47.0569 -12.6966 -47.0569 -24.3627 GPRESSAVG: 43641000 38.8038 6.60942 -12.7457 4.99928 12.1954 -46.4917 -13.5995 -48.0094 -23.4762 TIMING: 43641000 CPU: 47929.9, 0.00971022/step Wall: 47929.9, 0.00971022/step, 17.152 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43641000 1966.7410 10427.8382 6844.0284 97.3547 -81471.7841 542.1857 0.0000 0.0000 24286.4187 -37307.2175 308.6350 -61593.6362 -37142.1524 308.6333 -135.6733 -122.9962 349432.6173 9.4247 9.1743 PRESSURE: 43641500 -475.228 164.085 227.072 164.085 137.366 -242.072 227.072 -242.072 -550.323 GPRESSURE: 43641500 -592.446 -73.3563 159.891 316.109 136.079 -274.902 143.116 -13.974 -438.502 PRESSAVG: 43641500 57.0074 -30.6489 41.0405 -30.6489 -17.4568 2.64526 41.0405 2.64526 -6.33303 GPRESSAVG: 43641500 58.4067 -28.585 40.3859 -30.6027 -17.5067 5.55427 41.4669 4.41715 -5.10301 TIMING: 43641500 CPU: 47934.8, 0.00965107/step Wall: 47934.8, 0.00965108/step, 17.0462 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43641500 1911.1785 10472.7173 6909.2302 92.0277 -81567.1015 609.0727 0.0000 0.0000 24429.0543 -37143.8210 310.4476 -61572.8752 -36975.3674 309.6185 -296.0617 -298.2895 349292.7047 11.0725 11.9323 PRESSURE: 43642000 237.867 202.635 10.8864 202.635 -40.3001 -332.185 10.8864 -332.185 -487.822 GPRESSURE: 43642000 247.447 133.484 -65.6533 208.712 129.263 -175.002 -55.9859 -293.386 -512.733 PRESSAVG: 43642000 -0.540836 5.03672 2.88077 5.03672 1.07983 13.4619 2.88077 13.4619 12.8896 GPRESSAVG: 43642000 0.15759 4.52621 4.03582 5.86688 0.941633 13.6127 2.12797 11.6267 12.4107 TIMING: 43642000 CPU: 47939.6, 0.00961902/step Wall: 47939.6, 0.00961902/step, 16.9883 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43642000 1878.7336 10328.5853 6849.9906 81.2733 -81684.7354 914.5043 0.0000 0.0000 24322.5798 -37309.0684 309.0945 -61631.6482 -37118.6185 309.1726 -96.7517 -45.3412 350863.2971 4.4762 4.5033 PRESSURE: 43642500 -375.08 203.767 305.515 203.767 -624.817 22.6665 305.515 22.6665 -353.466 GPRESSURE: 43642500 -495.963 92.7572 292.242 229.917 -536.591 91.1747 345.019 151.032 -277.394 PRESSAVG: 43642500 32.8859 90.5317 15.4573 90.5317 -32.5124 -24.0729 15.4573 -24.0729 16.1201 GPRESSAVG: 43642500 31.9022 89.424 14.3947 91.1513 -32.7116 -24.6037 17.1457 -21.466 16.2513 TIMING: 43642500 CPU: 47944.4, 0.00962401/step Wall: 47944.4, 0.009624/step, 16.9957 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43642500 1875.1571 10295.3527 6930.4918 99.6265 -81236.7869 524.6365 0.0000 0.0000 24223.8496 -37287.6728 307.8398 -61511.5223 -37117.9823 308.1566 -451.1210 -436.6496 350886.3800 5.4979 5.1473 LDB: ============= START OF LOAD BALANCING ============== 47946.6 LDB: ============== END OF LOAD BALANCING =============== 47946.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47946.6 LDB: ============= START OF LOAD BALANCING ============== 47947 LDB: Largest compute 2463 load 0.046582 is 14.2% of average load 0.328059 LDB: Average compute 0.012428 is 3.8% of average load 0.328059 LDB: TIME 47947 LOAD: AVG 0.328059 MAX 0.35373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47947 LOAD: AVG 0.328059 MAX 0.35373 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47947 LOAD: AVG 0.328059 MAX 0.347377 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47947 LDB: =============== DONE WITH MIGRATION ================ 47947 Info: useSync: 1 useProxySync: 0 PRESSURE: 43643000 -162.575 -31.48 -391.348 -31.48 393.571 -244.474 -391.348 -244.474 512.905 GPRESSURE: 43643000 -184.628 -44.5259 -282.499 14.4365 528.866 -199.03 -442.079 -179.7 497.383 PRESSAVG: 43643000 -43.7734 30.9746 -50.0467 30.9746 22.1392 -52.5934 -50.0467 -52.5934 4.79344 GPRESSAVG: 43643000 -44.8219 34.0957 -50.9006 29.4542 22.9508 -53.6207 -51.0399 -55.0968 4.11695 TIMING: 43643000 CPU: 47949.2, 0.00962521/step Wall: 47949.2, 0.00962521/step, 16.9965 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43643000 1889.0086 10443.4298 6906.8370 94.2882 -81471.1223 720.3957 0.0000 0.0000 24342.2389 -37074.9241 309.3443 -61417.1629 -36903.3071 308.8074 247.9672 280.5406 350280.4511 -5.6136 -5.9181 PRESSURE: 43643500 -189.813 205.888 68.0845 205.888 -151.112 411.704 68.0845 411.704 272.012 GPRESSURE: 43643500 -220.917 369.144 -37.489 251.065 -62.2813 480.846 108.281 225.05 262.506 PRESSAVG: 43643500 -2.97857 12.3086 11.7736 12.3086 21.6918 -28.6209 11.7736 -28.6209 -35.64 GPRESSAVG: 43643500 -2.83893 12.4725 9.28733 13.2285 19.9574 -28.1318 13.5035 -30.2309 -34.5147 TIMING: 43643500 CPU: 47954, 0.00962088/step Wall: 47954, 0.00962088/step, 16.9875 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43643500 1876.1137 10429.8726 6924.4154 98.8780 -81493.5646 692.4426 0.0000 0.0000 24279.6305 -37192.2120 308.5487 -61471.8425 -37015.2062 309.6103 -22.9710 -6.8977 349477.4176 -5.6422 -5.7988 PRESSURE: 43644000 -162.896 130.776 46.2147 130.776 -212.884 122.338 46.2147 122.338 -310.269 GPRESSURE: 43644000 -35.3217 84.5354 23.8113 150.573 -219.026 159.492 -1.80812 257.765 -285.03 PRESSAVG: 43644000 -19.6049 -12.4601 2.69519 -12.4601 29.6207 -39.3966 2.69519 -39.3966 40.7691 GPRESSAVG: 43644000 -17.8093 -12.8206 1.85601 -14.2291 31.6009 -39.0023 4.54496 -38.8708 40.566 TIMING: 43644000 CPU: 47958.8, 0.00969497/step Wall: 47958.8, 0.00969498/step, 17.117 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43644000 1963.2506 10423.1393 6912.4175 88.2401 -81429.8181 452.0543 0.0000 0.0000 24442.5279 -37148.1883 310.6188 -61590.7163 -36971.1526 309.9934 -228.6831 -179.7924 349413.0580 16.9283 18.1192 LDB: ============= START OF LOAD BALANCING ============== 47962 LDB: ============== END OF LOAD BALANCING =============== 47962 LDB: =============== DONE WITH MIGRATION ================ 47962 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47962.4 LDB: Largest compute 2570 load 0.042323 is 12.8% of average load 0.329969 LDB: Average compute 0.012499 is 3.8% of average load 0.329969 LDB: TIME 47962.4 LOAD: AVG 0.329969 MAX 0.363551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47962.4 LOAD: AVG 0.329969 MAX 0.363551 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47962.4 LOAD: AVG 0.329969 MAX 0.348956 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47962.4 LDB: =============== DONE WITH MIGRATION ================ 47962.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43644500 -96.206 -184.722 -64.2621 -184.722 -92.9073 184.764 -64.2621 184.764 -330.624 GPRESSURE: 43644500 -206.552 -49.3908 -32.4215 -56.5614 -110.171 184.172 -85.5986 -39.4283 -125.039 PRESSAVG: 43644500 -78.298 18.5437 3.07737 18.5437 49.6869 11.4037 3.07737 11.4037 18.5371 GPRESSAVG: 43644500 -79.4662 16.3538 3.62049 21.1012 50.3492 10.1026 4.80954 11.8491 19.3882 TIMING: 43644500 CPU: 47963.7, 0.00968873/step Wall: 47963.7, 0.00968873/step, 17.1046 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43644500 1905.7837 10529.4611 6917.1098 96.4192 -81512.8622 575.5289 0.0000 0.0000 24118.8188 -37369.7407 306.5051 -61488.5595 -37177.7706 309.1691 -173.2459 -147.2539 350253.3898 -3.3580 -3.2429 PRESSURE: 43645000 540.358 69.278 -234.263 69.278 234.448 -252.666 -234.263 -252.666 635.13 GPRESSURE: 43645000 555.826 -38.2896 -139.795 99.5913 240.642 -166.679 -288.793 -256.258 656.909 PRESSAVG: 43645000 -37.6 11.4752 29.954 11.4752 -48.9042 -36.1917 29.954 -36.1917 6.67526 GPRESSAVG: 43645000 -35.9902 12.2045 28.9563 11.4611 -47.9314 -35.4715 29.4408 -35.0289 4.8395 TIMING: 43645000 CPU: 47968.5, 0.00960124/step Wall: 47968.5, 0.00960124/step, 16.9489 hours remaining, 3945.199219 MB of memory 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 1862.6947 10589.3119 6877.8113 81.9227 -81514.0790 643.9914 0.0000 0.0000 24209.4480 -37248.8991 307.6568 -61458.3472 -37068.6444 308.7173 469.9790 484.4590 349345.0800 -26.6096 -26.3607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43645000 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: 43645500 -716.382 124.913 -155.739 124.913 -215.086 -213.874 -155.739 -213.874 -480.725 GPRESSURE: 43645500 -524.444 -73.6399 -31.6299 156.422 -295.487 -112.934 -101.918 -114.007 -481.648 PRESSAVG: 43645500 -41.4338 36.2002 -13.8438 36.2002 36.607 -68.1953 -13.8438 -68.1953 -0.85144 GPRESSAVG: 43645500 -40.913 35.7762 -13.6238 34.5507 35.8817 -69.1104 -12.9428 -69.0695 0.14991 TIMING: 43645500 CPU: 47973.4, 0.00973088/step Wall: 47973.4, 0.00973088/step, 17.1764 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43645500 1857.6124 10387.1660 6901.5159 90.5094 -81414.7889 541.8891 0.0000 0.0000 24538.9484 -37097.1477 311.8441 -61636.0962 -36912.6693 309.7440 -470.7310 -433.8596 350623.3034 -1.8927 -1.6271 LDB: ============= START OF LOAD BALANCING ============== 47977.5 LDB: ============== END OF LOAD BALANCING =============== 47977.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47977.5 LDB: ============= START OF LOAD BALANCING ============== 47977.9 LDB: Largest compute 2463 load 0.041287 is 12.5% of average load 0.331323 LDB: Average compute 0.012497 is 3.8% of average load 0.331323 LDB: TIME 47977.9 LOAD: AVG 0.331323 MAX 0.357851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47977.9 LOAD: AVG 0.331323 MAX 0.357851 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47977.9 LOAD: AVG 0.331323 MAX 0.350214 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47977.9 LDB: =============== DONE WITH MIGRATION ================ 47977.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43646000 -436.516 106.471 113.732 106.471 147.087 218.157 113.732 218.157 306.867 GPRESSURE: 43646000 -280.711 248.986 72.5595 143.351 172.563 149.379 161.053 133.795 226.304 PRESSAVG: 43646000 27.3289 -50.5558 5.58674 -50.5558 58.4345 -24.9573 5.58674 -24.9573 24.6223 GPRESSAVG: 43646000 27.367 -49.2152 6.78806 -50.3631 57.0867 -24.9853 5.23003 -25.2846 24.7494 TIMING: 43646000 CPU: 47978.2, 0.00969586/step Wall: 47978.2, 0.00969586/step, 17.1132 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43646000 1915.2972 10425.2915 6949.8133 86.1450 -81325.2695 522.0334 0.0000 0.0000 24528.5455 -36898.1435 311.7119 -61426.6890 -36702.2888 310.9663 5.8125 39.3853 348417.5783 36.7952 36.4011 PRESSURE: 43646500 389.776 -219.34 -260.573 -219.34 -629.671 52.1523 -260.573 52.1523 129.675 GPRESSURE: 43646500 352.56 -222.304 -326.948 -189.295 -545.41 33.5458 27.113 122 89.439 PRESSAVG: 43646500 2.65357 -33.0276 -20.5154 -33.0276 -24.3573 -55.8779 -20.5154 -55.8779 0.582535 GPRESSAVG: 43646500 2.60215 -32.9317 -22.7614 -32.635 -25.9519 -56.7703 -20.6673 -54.5264 2.09418 TIMING: 43646500 CPU: 47983, 0.00962369/step Wall: 47983, 0.00962369/step, 16.9845 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43646500 1919.6770 10440.2336 6968.2298 89.9056 -81650.3538 745.4328 0.0000 0.0000 24631.2732 -36855.6019 313.0174 -61486.8751 -36679.5785 310.5954 -36.7402 -34.4706 350286.8689 -7.0404 -7.0852 PRESSURE: 43647000 128.405 34.4849 250.719 34.4849 334.916 -274.655 250.719 -274.655 -27.0043 GPRESSURE: 43647000 143.081 114.465 235.339 59.7062 385.391 -253.613 77.9037 -155.959 -111.592 PRESSAVG: 43647000 8.95226 -52.4746 -14.8965 -52.4746 -21.7704 9.81425 -14.8965 9.81425 -5.31479 GPRESSAVG: 43647000 9.52325 -53.1327 -14.8384 -51.5826 -22.7637 10.6119 -14.4977 10.0846 -4.67733 TIMING: 43647000 CPU: 47987.8, 0.00957805/step Wall: 47987.8, 0.00957805/step, 16.9026 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43647000 1906.0331 10463.5164 6949.1352 97.2140 -81704.0465 795.1428 0.0000 0.0000 24642.4184 -36850.5867 313.1591 -61493.0050 -36660.6000 311.0357 145.4390 138.9598 349663.6966 -6.0443 -5.9726 LDB: ============= START OF LOAD BALANCING ============== 47992.9 LDB: ============== END OF LOAD BALANCING =============== 47992.9 LDB: =============== DONE WITH MIGRATION ================ 47992.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47993.3 LDB: Largest compute 77 load 0.043368 is 13.2% of average load 0.329303 LDB: Average compute 0.012426 is 3.8% of average load 0.329303 LDB: TIME 47993.3 LOAD: AVG 0.329303 MAX 0.359609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 47993.3 LOAD: AVG 0.329303 MAX 0.359609 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 47993.3 LOAD: AVG 0.329303 MAX 0.34805 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 47993.3 LDB: =============== DONE WITH MIGRATION ================ 47993.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43647500 40.7556 -45.3483 -290.587 -45.3483 301.179 160.939 -290.587 160.939 -624.247 GPRESSURE: 43647500 83.8563 -132.781 -307.603 -26.8677 325.108 15.25 -291.443 264.386 -649.483 PRESSAVG: 43647500 -9.76573 -26.2552 -113.82 -26.2552 -3.76893 9.04442 -113.82 9.04442 -8.80563 GPRESSAVG: 43647500 -8.99142 -26.445 -115.874 -26.3071 -5.0473 6.92285 -114.3 8.34276 -9.89808 TIMING: 43647500 CPU: 47992.6, 0.00966771/step Wall: 47992.6, 0.00966771/step, 17.0595 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43647500 1920.8624 10458.0254 6896.6606 85.6814 -81310.5404 605.1977 0.0000 0.0000 24695.7007 -36648.4122 313.8362 -61344.1130 -36473.7968 311.7316 -94.1043 -80.1730 350133.0316 -7.4468 -7.9789 PRESSURE: 43648000 -386.821 177.479 80.7032 177.479 -65.693 -198.32 80.7032 -198.32 397.835 GPRESSURE: 43648000 -144.373 157.417 91.8313 279.358 -177.476 -88.3628 163.049 -121.714 324.604 PRESSAVG: 43648000 18.7687 4.79954 17.7272 4.79954 -10.1401 71.5284 17.7272 71.5284 9.20354 GPRESSAVG: 43648000 19.1686 5.44273 16.1706 4.3184 -10.8558 73.1681 18.8821 72.648 7.39402 TIMING: 43648000 CPU: 47997.5, 0.00967463/step Wall: 47997.5, 0.00967463/step, 17.0703 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43648000 1879.1212 10422.0256 6930.8821 86.9060 -81281.0184 566.0805 0.0000 0.0000 24438.7784 -36957.2245 310.5712 -61396.0029 -36772.9835 310.8096 -18.2265 0.9182 349428.6733 5.9441 5.2356 PRESSURE: 43648500 -60.251 59.8841 25.6136 59.8841 56.2616 -366.55 25.6136 -366.55 -499.712 GPRESSURE: 43648500 -140.955 -84.1785 -66.9436 101.868 77.6704 -433.027 140.65 -328.717 -400.933 PRESSAVG: 43648500 -12.477 1.54575 -32.7516 1.54575 -31.1785 53.8913 -32.7516 53.8913 -2.27719 GPRESSAVG: 43648500 -12.598 1.02291 -31.5823 1.76071 -31.593 54.1425 -32.5737 55.7645 -1.1186 TIMING: 43648500 CPU: 48002.3, 0.0096525/step Wall: 48002.3, 0.0096525/step, 17.03 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43648500 1860.6321 10457.4214 6870.1673 81.2445 -81131.0079 566.8444 0.0000 0.0000 24453.4757 -36841.2226 310.7580 -61294.6983 -36663.8633 309.7443 -167.9006 -154.7390 349615.1402 -15.3109 -15.1032 LDB: ============= START OF LOAD BALANCING ============== 48008.4 LDB: ============== END OF LOAD BALANCING =============== 48008.4 LDB: =============== DONE WITH MIGRATION ================ 48008.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48008.7 LDB: Largest compute 2463 load 0.043834 is 13.3% of average load 0.328567 LDB: Average compute 0.012455 is 3.8% of average load 0.328567 LDB: TIME 48008.7 LOAD: AVG 0.328567 MAX 0.351063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48008.7 LOAD: AVG 0.328567 MAX 0.351063 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48008.7 LOAD: AVG 0.328567 MAX 0.347493 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48008.8 LDB: =============== DONE WITH MIGRATION ================ 48008.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43649000 -252.473 -225.533 13.8615 -225.533 261.091 0.378729 13.8615 0.378729 915.5 GPRESSURE: 43649000 -83.6666 -220.974 -64.2598 -79.0776 311.73 -120.347 18.5347 -83.4452 788.538 PRESSAVG: 43649000 -54.0301 -39.3519 -64.6332 -39.3519 77.7966 14.2734 -64.6332 14.2734 -11.0055 GPRESSAVG: 43649000 -53.5679 -37.3627 -63.3225 -39.8289 76.4661 16.5033 -63.9885 14.1563 -11.1238 TIMING: 43649000 CPU: 48007.1, 0.00968239/step Wall: 48007.1, 0.00968239/step, 17.0813 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43649000 1849.0379 10463.0375 6863.1550 88.4608 -81477.9771 799.8854 0.0000 0.0000 24488.4521 -36925.9484 311.2024 -61414.4005 -36744.4927 309.8576 308.0392 338.8670 349402.9933 4.2537 3.9248 PRESSURE: 43649500 -189.136 -353.016 -99.6436 -353.016 -54.8594 -83.8231 -99.6436 -83.8231 781.005 GPRESSURE: 43649500 0.545059 -278.847 -53.4342 -395.959 -17.4041 -7.64649 -44.9748 -76.8305 648.197 PRESSAVG: 43649500 -67.1887 6.54543 -0.376735 6.54543 70.1859 -39.2542 -0.376735 -39.2542 22.5577 GPRESSAVG: 43649500 -69.43 8.61743 -2.69577 6.65421 69.2956 -39.962 -0.483363 -39.8091 23.1744 TIMING: 43649500 CPU: 48012, 0.00963268/step Wall: 48012, 0.00963268/step, 16.9923 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43649500 1890.5609 10316.0568 6892.0138 92.4288 -81341.8423 772.5719 0.0000 0.0000 24546.3270 -36831.8831 311.9379 -61378.2101 -36641.9607 310.9802 179.0030 210.4459 350496.7814 8.5183 7.6800 WRITING COORDINATES TO DCD FILE AT STEP 43650000 WRITING COORDINATES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43650000 -437.073 206.418 -159.884 206.418 -204.638 -232.453 -159.884 -232.453 -349.556 GPRESSURE: 43650000 -339.214 221.526 -257.107 213.292 -262.658 -365.926 -174.677 -443.216 -322.514 PRESSAVG: 43650000 -45.4562 29.6787 -42.0821 29.6787 15.0477 -107.774 -42.0821 -107.774 -2.60142 GPRESSAVG: 43650000 -44.8911 30.0558 -41.7934 27.8374 13.0634 -107.846 -41.7953 -108.214 -1.49792 TIMING: 43650000 CPU: 48016.8, 0.0097608/step Wall: 48016.8, 0.0097608/step, 17.217 hours remaining, 3945.199219 MB of memory 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 1918.6942 10438.3294 6849.7343 90.4036 -81076.6267 416.7130 0.0000 0.0000 24299.6390 -37063.1133 308.8030 -61362.7523 -36878.9528 310.2065 -330.4226 -308.1286 349882.0129 -11.0033 -11.1085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43650000 WRITING VELOCITIES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43650500 -257.408 -404.332 253.548 -404.332 88.2924 198.526 253.548 198.526 -5.18391 GPRESSURE: 43650500 -82.6235 -371.573 276.083 -422.091 91.1333 181.59 236.167 406.28 -106.793 PRESSAVG: 43650500 -5.75163 -13.607 41.1773 -13.607 4.72218 41.9469 41.1773 41.9469 -9.59149 GPRESSAVG: 43650500 -4.15116 -13.827 40.5019 -14.0137 5.87886 41.8067 40.592 41.8997 -8.20007 TIMING: 43650500 CPU: 48021.7, 0.00977467/step Wall: 48021.7, 0.00977467/step, 17.2401 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43650500 1946.8727 10317.5904 6841.3475 81.9100 -81301.6668 632.7144 0.0000 0.0000 24447.4442 -37033.7877 310.6813 -61481.2318 -36863.2114 310.0723 -58.0998 -32.7610 349460.5970 -3.5403 -2.1575 LDB: ============= START OF LOAD BALANCING ============== 48023.9 LDB: ============== END OF LOAD BALANCING =============== 48023.9 LDB: =============== DONE WITH MIGRATION ================ 48023.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48024.3 LDB: Largest compute 2503 load 0.043406 is 13.2% of average load 0.329110 LDB: Average compute 0.012466 is 3.8% of average load 0.329110 LDB: TIME 48024.3 LOAD: AVG 0.32911 MAX 0.370721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48024.3 LOAD: AVG 0.32911 MAX 0.370721 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48024.3 LOAD: AVG 0.32911 MAX 0.3487 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48024.3 LDB: =============== DONE WITH MIGRATION ================ 48024.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43651000 -107.988 -34.8164 204.22 -34.8164 112.211 -24.8598 204.22 -24.8598 116.323 GPRESSURE: 43651000 -276.204 115.785 187.596 -129.018 478.747 -26.5384 71.4955 -157.43 5.57578 PRESSAVG: 43651000 -47.2007 -99.4286 2.65663 -99.4286 -6.56159 -20.0482 2.65663 -20.0482 30.2494 GPRESSAVG: 43651000 -48.4737 -98.8569 2.08345 -99.0222 -6.27291 -21.5503 2.71705 -22.9647 30.1898 TIMING: 43651000 CPU: 48026.6, 0.00966449/step Wall: 48026.6, 0.00966449/step, 17.0444 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43651000 1930.3471 10494.2885 6913.0140 92.1490 -81468.0142 697.8900 0.0000 0.0000 24404.0936 -36936.2320 310.1304 -61340.3256 -36774.7639 310.6438 40.1819 69.3731 349587.4120 -7.8376 -8.1856 PRESSURE: 43651500 -47.7443 215.249 -414.767 215.249 357.341 315.822 -414.767 315.822 -377.469 GPRESSURE: 43651500 60.5658 398.196 -368.839 178.059 346.355 149.915 -374.221 234.084 -453.779 PRESSAVG: 43651500 -59.9063 -27.4935 -37.2341 -27.4935 90.2203 -27.6333 -37.2341 -27.6333 8.43424 GPRESSAVG: 43651500 -60.931 -27.2301 -36.0078 -26.0697 90.6206 -28.381 -35.4725 -28.1218 9.64657 TIMING: 43651500 CPU: 48031.4, 0.00968219/step Wall: 48031.4, 0.00968219/step, 17.0743 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43651500 1857.5176 10476.0702 6926.9131 80.1217 -81459.3399 626.2944 0.0000 0.0000 24473.5306 -37018.8923 311.0128 -61492.4229 -36840.8953 311.1424 -22.6243 -15.6195 350354.1111 12.9161 13.1121 PRESSURE: 43652000 -9.33638 137.839 49.5446 137.839 -430.943 67.6332 49.5446 67.6332 -67.6845 GPRESSURE: 43652000 141.792 56.7567 10.718 88.3512 -511.983 30.2218 -32.6728 60.0398 -66.6864 PRESSAVG: 43652000 -47.7854 12.2235 -31.2446 12.2235 63.6905 -37.7851 -31.2446 -37.7851 24.8425 GPRESSAVG: 43652000 -46.6365 13.056 -30.4745 11.9098 63.0256 -39.2369 -33.3415 -37.483 23.4982 TIMING: 43652000 CPU: 48036.2, 0.00966488/step Wall: 48036.2, 0.00966488/step, 17.0424 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43652000 1867.5877 10421.1428 6884.3940 87.9535 -81393.8302 594.8999 0.0000 0.0000 24648.9729 -36888.8794 313.2424 -61537.8523 -36703.7670 310.5251 -169.3214 -145.6256 349808.9516 13.5825 13.2958 LDB: ============= START OF LOAD BALANCING ============== 48039.4 LDB: ============== END OF LOAD BALANCING =============== 48039.4 LDB: =============== DONE WITH MIGRATION ================ 48039.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48039.8 LDB: Largest compute 77 load 0.042383 is 12.8% of average load 0.329971 LDB: Average compute 0.012488 is 3.8% of average load 0.329971 LDB: TIME 48039.8 LOAD: AVG 0.329971 MAX 0.353015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48039.8 LOAD: AVG 0.329971 MAX 0.353015 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48039.8 LOAD: AVG 0.329971 MAX 0.349397 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48039.8 LDB: =============== DONE WITH MIGRATION ================ 48039.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43652500 -278.519 -261.504 186.137 -261.504 335.054 233.936 186.137 233.936 -31.9639 GPRESSURE: 43652500 -243.752 -233.21 191.074 -317.936 371.997 201.06 203.296 78.8035 -67.4359 PRESSAVG: 43652500 37.5434 -13.1203 -76.1957 -13.1203 15.4042 -2.6447 -76.1957 -2.6447 2.68773 GPRESSAVG: 43652500 36.0474 -14.0257 -75.4788 -11.7093 16.2158 -3.41928 -75.8729 -2.64811 3.46875 TIMING: 43652500 CPU: 48041.1, 0.00970608/step Wall: 48041.1, 0.00970608/step, 17.1137 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43652500 1894.2886 10425.0817 6883.8952 102.9800 -81346.4971 655.5814 0.0000 0.0000 24518.3180 -36866.3522 311.5820 -61384.6702 -36680.0244 310.4333 8.1904 20.2699 350953.2772 18.5451 18.5773 PRESSURE: 43653000 151.28 126.107 243.249 126.107 364.123 164.028 243.249 164.028 422.764 GPRESSURE: 43653000 335.701 -12.2304 273.686 124.142 330.632 66.0499 81.3139 -24.4858 403.432 PRESSAVG: 43653000 -31.4516 -39.4283 -15.551 -39.4283 41.7668 57.9785 -15.551 57.9785 17.7215 GPRESSAVG: 43653000 -31.1424 -39.5589 -16.5878 -41.0323 40.1711 56.9606 -14.9378 56.5546 18.3556 TIMING: 43653000 CPU: 48046, 0.00973463/step Wall: 48046, 0.00973463/step, 17.1627 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43653000 1863.0592 10483.5386 6918.9863 85.3506 -81609.4935 776.6902 0.0000 0.0000 24528.1156 -36953.7531 311.7065 -61481.8686 -36774.5806 310.8481 312.7223 356.5882 350998.7988 9.3455 9.1281 PRESSURE: 43653500 -275.359 7.89066 -148.026 7.89066 -344.75 -120.403 -148.026 -120.403 -372.315 GPRESSURE: 43653500 -233.218 35.6424 -333.47 117.024 -248.013 -25.4428 159.089 79.5745 -418.24 PRESSAVG: 43653500 27.1562 5.00872 -21.6227 5.00872 54.4553 12.7764 -21.6227 12.7764 20.0312 GPRESSAVG: 43653500 26.996 4.17362 -21.9492 4.46409 54.9034 14.4764 -21.451 13.7688 18.8051 TIMING: 43653500 CPU: 48050.8, 0.00962354/step Wall: 48050.8, 0.00962354/step, 16.9655 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43653500 1961.0273 10387.5593 6909.8529 83.2661 -81662.6843 769.0473 0.0000 0.0000 24640.4807 -36911.4508 313.1344 -61551.9314 -36733.3195 310.2685 -330.8078 -299.8236 350227.3333 33.8809 33.5682 LDB: ============= START OF LOAD BALANCING ============== 48054.9 LDB: ============== END OF LOAD BALANCING =============== 48054.9 LDB: =============== DONE WITH MIGRATION ================ 48054.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48055.3 LDB: Largest compute 2569 load 0.041795 is 12.7% of average load 0.329163 LDB: Average compute 0.012429 is 3.8% of average load 0.329163 LDB: TIME 48055.3 LOAD: AVG 0.329163 MAX 0.357634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48055.3 LOAD: AVG 0.329163 MAX 0.357634 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48055.3 LOAD: AVG 0.329163 MAX 0.346673 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48055.3 LDB: =============== DONE WITH MIGRATION ================ 48055.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43654000 -41.078 -46.387 -90.1574 -46.387 -174.773 263.443 -90.1574 263.443 -320.645 GPRESSURE: 43654000 -232.144 -104.584 -76.4633 113.556 -196.706 213.336 -181.115 182.942 -161.043 PRESSAVG: 43654000 -20.9131 -23.1012 5.57941 -23.1012 42.3168 12.1065 5.57941 12.1065 -19.7176 GPRESSAVG: 43654000 -23.2588 -21.7521 6.23973 -23.3597 42.2917 13.1996 5.45285 10.9065 -18.5953 TIMING: 43654000 CPU: 48055.6, 0.00971261/step Wall: 48055.6, 0.00971261/step, 17.1212 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43654000 1929.0103 10519.6225 6893.3059 77.3204 -81237.8914 585.1272 0.0000 0.0000 24362.2457 -36871.2595 309.5986 -61233.5051 -36691.7933 310.2419 -178.8318 -196.6309 350316.4169 0.5620 0.1459 PRESSURE: 43654500 -418.452 282.374 170.184 282.374 -29.6643 -103.115 170.184 -103.115 -281.375 GPRESSURE: 43654500 -410.112 306.756 87.6002 418.846 -29.6963 -46.3334 -8.04744 -127.02 -231.203 PRESSAVG: 43654500 -24.486 -13.5164 -42.79 -13.5164 8.4531 15.9063 -42.79 15.9063 39.4006 GPRESSAVG: 43654500 -24.1818 -13.0909 -44.3654 -14.7145 6.52965 15.934 -43.7039 16.0992 38.9706 TIMING: 43654500 CPU: 48060.5, 0.00974916/step Wall: 48060.5, 0.00974916/step, 17.1843 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43654500 1950.0021 10397.5184 6926.9966 98.8760 -81599.6059 688.8596 0.0000 0.0000 24332.1208 -37205.2326 309.2158 -61537.3534 -37025.7526 309.4656 -243.1636 -223.6706 350507.2140 7.7892 7.1062 WRITING COORDINATES TO DCD FILE AT STEP 43655000 WRITING COORDINATES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43655000 -18.3942 216.454 54.3703 216.454 238.408 -335.01 54.3703 -335.01 -329.637 GPRESSURE: 43655000 87.5177 117.965 63.8819 211.191 95.2166 -313.064 -167.827 -171.813 -281.182 PRESSAVG: 43655000 15.0437 -62.4717 25.4054 -62.4717 51.3284 -33.7172 25.4054 -33.7172 -24.7389 GPRESSAVG: 43655000 16.0285 -64.6832 25.1043 -61.5565 52.6783 -33.6806 26.0875 -35.2306 -25.534 TIMING: 43655000 CPU: 48065.3, 0.00967626/step Wall: 48065.3, 0.00967626/step, 17.0544 hours remaining, 3945.199219 MB of memory 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 1986.0142 10521.1766 6899.1032 84.8298 -81377.3320 535.7355 0.0000 0.0000 24338.5736 -37011.8992 309.2978 -61350.4727 -36844.8984 309.2291 -36.5409 -32.8158 350762.2109 13.8777 14.3909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43655000 LDB: ============= START OF LOAD BALANCING ============== 48070.4 LDB: ============== END OF LOAD BALANCING =============== 48070.4 LDB: =============== DONE WITH MIGRATION ================ 48070.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48070.8 LDB: Largest compute 77 load 0.043927 is 13.3% of average load 0.330235 LDB: Average compute 0.012476 is 3.8% of average load 0.330235 LDB: TIME 48070.8 LOAD: AVG 0.330235 MAX 0.352901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48070.8 LOAD: AVG 0.330235 MAX 0.352901 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48070.8 LOAD: AVG 0.330235 MAX 0.349667 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48070.8 LDB: =============== DONE WITH MIGRATION ================ 48070.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43655500 -725.69 143.375 195.572 143.375 -752.066 48.678 195.572 48.678 -104.834 GPRESSURE: 43655500 -646.299 183.314 240.518 40.9428 -569.485 191.373 13.5015 -0.181684 -289.938 PRESSAVG: 43655500 43.1765 39.4396 -51.2592 39.4396 3.66776 -27.1859 -51.2592 -27.1859 2.21856 GPRESSAVG: 43655500 42.0013 40.811 -50.7451 40.8385 5.1474 -25.4397 -53.4197 -27.7157 1.52573 TIMING: 43655500 CPU: 48070.2, 0.00969252/step Wall: 48070.2, 0.00969252/step, 17.0817 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43655500 1997.3455 10339.3078 6945.6640 89.1653 -81310.6578 475.8981 0.0000 0.0000 24361.3902 -37101.8868 309.5877 -61463.2770 -36926.8339 309.5157 -527.5299 -501.9071 350443.1816 16.3543 16.2248 PRESSURE: 43656000 -189.028 -84.1815 -53.5095 -84.1815 -444.124 54.5896 -53.5095 54.5896 -241.708 GPRESSURE: 43656000 -131.302 60.4063 -113.161 -133.794 -446.156 73.3404 10.4598 13.5859 -235.75 PRESSAVG: 43656000 -0.735647 8.44695 18.033 8.44695 -7.29966 17.276 18.033 17.276 7.01783 GPRESSAVG: 43656000 0.294249 8.5539 17.5681 7.46912 -5.81056 16.4461 18.9224 16.6269 7.04196 TIMING: 43656000 CPU: 48075, 0.00960391/step Wall: 48075, 0.00960391/step, 16.9242 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43656000 1907.4468 10451.2358 6930.4423 84.1235 -81436.3477 532.6242 0.0000 0.0000 24440.5069 -37089.9681 310.5931 -61530.4751 -36919.6922 310.0236 -291.6199 -271.0696 350126.2412 -0.3392 0.5085 PRESSURE: 43656500 -305.402 -77.6687 132.828 -77.6687 244.169 49.0216 132.828 49.0216 86.2464 GPRESSURE: 43656500 -280.344 192.953 184.693 182.27 235.76 195.857 320.904 -3.3098 106.007 PRESSAVG: 43656500 20.1965 -34.7217 61.5087 -34.7217 1.95209 48.9325 61.5087 48.9325 -17.0228 GPRESSAVG: 43656500 20.3438 -33.4007 62.2624 -32.4128 0.748352 48.3442 62.7117 47.8949 -14.9824 TIMING: 43656500 CPU: 48079.8, 0.0096726/step Wall: 48079.8, 0.0096726/step, 17.0439 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43656500 1957.0199 10509.0006 6906.1687 87.5365 -81253.4373 529.6065 0.0000 0.0000 24325.3539 -36938.7511 309.1298 -61264.1050 -36756.3926 309.9094 8.3379 20.4746 349780.8918 1.7086 2.0366 LDB: ============= START OF LOAD BALANCING ============== 48085.9 LDB: ============== END OF LOAD BALANCING =============== 48085.9 LDB: =============== DONE WITH MIGRATION ================ 48085.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48086.2 LDB: Largest compute 77 load 0.048284 is 14.6% of average load 0.330559 LDB: Average compute 0.012466 is 3.8% of average load 0.330559 LDB: TIME 48086.2 LOAD: AVG 0.330559 MAX 0.35477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48086.2 LOAD: AVG 0.330559 MAX 0.35477 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48086.2 LOAD: AVG 0.330559 MAX 0.34892 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48086.3 LDB: =============== DONE WITH MIGRATION ================ 48086.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43657000 -176.202 164.104 -294.889 164.104 174.974 34.8073 -294.889 34.8073 595.198 GPRESSURE: 43657000 -242.565 389.42 -189.07 131.74 208.206 -43.3729 -152.278 -104.559 583.871 PRESSAVG: 43657000 9.80203 13.677 26.6884 13.677 16.1114 22.945 26.6884 22.945 10.8308 GPRESSAVG: 43657000 7.19088 13.8677 27.6988 13.6409 18.4709 22.7452 25.8761 23.9209 10.3064 TIMING: 43657000 CPU: 48084.7, 0.0096613/step Wall: 48084.7, 0.0096613/step, 17.0227 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43657000 1910.4049 10421.4134 6881.8265 97.2953 -81360.2048 674.8991 0.0000 0.0000 24419.3380 -36955.0276 310.3241 -61374.3656 -36779.4951 309.9180 197.9903 183.1708 349563.5657 12.2481 11.9894 PRESSURE: 43657500 -572.413 -406.235 -41.0681 -406.235 -85.9567 335.807 -41.0681 335.807 -117.943 GPRESSURE: 43657500 -541.854 -343.782 -35.4765 -448.754 11.0527 268.259 30.8069 273.46 -174.031 PRESSAVG: 43657500 -58.6472 38.2389 37.5202 38.2389 37.594 -41.7771 37.5202 -41.7771 -12.9642 GPRESSAVG: 43657500 -57.3322 36.3472 37.6464 36.8364 36.2634 -41.3759 37.6844 -41.874 -13.6616 TIMING: 43657500 CPU: 48089.5, 0.00960003/step Wall: 48089.5, 0.00960004/step, 16.9134 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43657500 1866.2302 10420.5169 6845.9827 88.9361 -81210.4920 493.9415 0.0000 0.0000 24521.6791 -36973.2055 311.6247 -61494.8846 -36798.1396 311.5164 -258.7707 -234.9442 350323.3899 -11.3391 -11.5768 PRESSURE: 43658000 -136.393 45.1761 -20.4446 45.1761 525.034 -201.881 -20.4446 -201.881 445.115 GPRESSURE: 43658000 -65.9169 -88.4211 -154.052 -152.922 449.602 -195.342 -33.9592 150.232 545.129 PRESSAVG: 43658000 5.87098 11.7226 -32.0147 11.7226 29.4942 21.7849 -32.0147 21.7849 -0.33236 GPRESSAVG: 43658000 7.46583 10.8324 -32.2554 9.17528 29.1561 21.8375 -31.4406 21.9796 -0.318903 TIMING: 43658000 CPU: 48094.3, 0.0096451/step Wall: 48094.3, 0.0096451/step, 16.9915 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43658000 1919.7376 10554.8010 6944.7104 82.1133 -81656.4620 833.9256 0.0000 0.0000 24389.0541 -36932.1200 309.9393 -61321.1741 -36759.4721 310.0629 277.9187 309.6045 350047.5179 11.6776 12.1010 PRESSURE: 43658500 -519.118 -96.9517 -157.964 -96.9517 -126.531 135.536 -157.964 135.536 527.138 GPRESSURE: 43658500 -626.124 -62.4647 -180.145 -138.648 49.9544 163.685 -250.237 274.068 473.636 PRESSAVG: 43658500 -30.4384 -1.08222 -49.4034 -1.08222 20.6219 67.865 -49.4034 67.865 -4.06356 GPRESSAVG: 43658500 -29.3469 0.554792 -48.9027 0.648167 20.6979 67.3375 -48.3966 67.7399 -4.18211 TIMING: 43658500 CPU: 48099.1, 0.00968147/step Wall: 48099.1, 0.00968146/step, 17.0542 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43658500 1878.0887 10399.6339 6927.5911 99.4176 -81488.2909 570.2055 0.0000 0.0000 24610.3633 -37002.9908 312.7517 -61613.3541 -36821.4357 310.7513 -39.5034 -34.1782 350641.9832 -4.6267 -4.2770 LDB: ============= START OF LOAD BALANCING ============== 48101.3 LDB: ============== END OF LOAD BALANCING =============== 48101.3 LDB: =============== DONE WITH MIGRATION ================ 48101.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48101.7 LDB: Largest compute 77 load 0.044091 is 13.4% of average load 0.328597 LDB: Average compute 0.012436 is 3.8% of average load 0.328597 LDB: TIME 48101.7 LOAD: AVG 0.328597 MAX 0.35289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48101.7 LOAD: AVG 0.328597 MAX 0.35289 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48101.7 LOAD: AVG 0.328597 MAX 0.347532 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48101.7 LDB: =============== DONE WITH MIGRATION ================ 48101.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43659000 146.091 678.448 -205.968 678.448 -434.64 -568.067 -205.968 -568.067 80.5236 GPRESSURE: 43659000 3.81388 535.117 -22.4599 675.985 -306.267 -487.549 -250.599 -429.324 171.67 PRESSAVG: 43659000 32.2675 19.522 -18.5542 19.522 -5.96018 25.0721 -18.5542 25.0721 -4.57158 GPRESSAVG: 43659000 30.9298 22.2004 -17.9594 20.3742 -4.10928 25.9383 -18.4798 25.2759 -3.83035 TIMING: 43659000 CPU: 48103.9, 0.00962055/step Wall: 48103.9, 0.00962055/step, 16.9455 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43659000 1841.3187 10415.0523 6928.5387 87.2333 -81306.0121 605.6407 0.0000 0.0000 24389.2122 -37039.0162 309.9413 -61428.2284 -36868.8203 309.6185 -69.3419 -43.5944 350226.2430 7.2452 7.6634 PRESSURE: 43659500 -25.0702 -96.4266 -77.982 -96.4266 -422.367 -28.8001 -77.982 -28.8001 -426.886 GPRESSURE: 43659500 78.6301 -87.4199 9.9191 -131.511 -355.333 -11.0756 -258.57 -21.2205 -546.929 PRESSAVG: 43659500 -24.447 17.1415 17.0956 17.1415 3.575 67.3874 17.0956 67.3874 1.87782 GPRESSAVG: 43659500 -21.8857 18.4127 16.3784 17.5654 2.58069 68.5077 17.6555 69.7009 1.98288 TIMING: 43659500 CPU: 48108.7, 0.00962091/step Wall: 48108.7, 0.00962091/step, 16.9448 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43659500 1931.8311 10432.8767 6919.0940 89.6941 -80882.1227 415.0090 0.0000 0.0000 24296.6232 -36796.9946 308.7646 -61093.6178 -36625.5248 309.9753 -291.4410 -274.5438 351498.3195 -6.3314 -5.7740 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 -78.419 285.745 67.1376 285.745 -20.7971 55.1423 67.1376 55.1423 175.941 GPRESSURE: 43660000 -73.1472 283.697 -150.865 320.683 -62.3719 4.24915 146.356 76.2123 244.746 PRESSAVG: 43660000 9.44479 -1.44241 -3.60688 -1.44241 -48.7257 26.2116 -3.60688 26.2116 -18.8977 GPRESSAVG: 43660000 8.00996 -1.27932 -2.60689 0.366795 -49.8884 25.8981 -3.73544 25.3532 -18.9444 TIMING: 43660000 CPU: 48113.6, 0.00966517/step Wall: 48113.6, 0.00966517/step, 17.0214 hours remaining, 3945.199219 MB of memory 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 1917.8875 10516.4645 6783.4474 77.0855 -81054.4871 484.5928 0.0000 0.0000 24532.6447 -36742.3646 311.7640 -61275.0094 -36563.8510 311.2681 25.5751 36.4088 350098.6262 -19.3928 -20.2743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43660000 LDB: ============= START OF LOAD BALANCING ============== 48116.7 LDB: ============== END OF LOAD BALANCING =============== 48116.7 LDB: =============== DONE WITH MIGRATION ================ 48116.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48117.1 LDB: Largest compute 77 load 0.045602 is 13.8% of average load 0.330011 LDB: Average compute 0.012480 is 3.8% of average load 0.330011 LDB: TIME 48117.1 LOAD: AVG 0.330011 MAX 0.350761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48117.1 LOAD: AVG 0.330011 MAX 0.350761 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48117.1 LOAD: AVG 0.330011 MAX 0.34965 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48117.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48117.1 PRESSURE: 43660500 299.479 78.8758 -73.8292 78.8758 279.102 -30.8484 -73.8292 -30.8484 -74.623 GPRESSURE: 43660500 275.027 10.1079 -197.224 28.362 316.504 -80.7859 -167.327 -92.4823 -28.4336 PRESSAVG: 43660500 25.1094 -4.03181 -18.3842 -4.03181 -0.597612 -3.09294 -18.3842 -3.09294 21.5875 GPRESSAVG: 43660500 25.6846 -6.26395 -19.8829 -5.50755 -1.10323 -3.04531 -17.4981 -3.99008 22.8341 TIMING: 43660500 CPU: 48118.4, 0.00969828/step Wall: 48118.4, 0.00969828/step, 17.0784 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43660500 1923.8299 10429.4521 6881.7396 86.3983 -81388.8618 832.0006 0.0000 0.0000 24489.4354 -36746.0059 311.2149 -61235.4412 -36572.9454 312.1436 167.9861 187.6993 349456.8438 15.3664 15.8052 PRESSURE: 43661000 -610.056 136.661 -299.831 136.661 -185.608 -32.9928 -299.831 -32.9928 -233.771 GPRESSURE: 43661000 -639.012 142.674 -363.739 378.389 -94.371 -4.83908 -36.1669 -90.7108 -249.753 PRESSAVG: 43661000 46.7373 34.179 -12.6354 34.179 44.1552 -106.472 -12.6354 -106.472 13.922 GPRESSAVG: 43661000 47.0458 34.5609 -12.6784 35.1393 44.0125 -104.52 -11.6106 -106.461 13.7675 TIMING: 43661000 CPU: 48123.2, 0.0096124/step Wall: 48123.2, 0.0096124/step, 16.9258 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43661000 1927.7525 10501.3512 6886.9909 86.8311 -81336.6974 614.4850 0.0000 0.0000 24293.2365 -37026.0502 308.7216 -61319.2867 -36847.3461 311.4430 -343.1448 -327.7119 350084.7664 34.9382 34.9419 PRESSURE: 43661500 -209.387 -23.6683 362.949 -23.6683 -414.508 319.942 362.949 319.942 54.9486 GPRESSURE: 43661500 -294.024 56.3327 330.58 180.369 -185.677 115.14 438.833 147.61 31.8698 PRESSAVG: 43661500 8.62068 -21.6675 -1.31092 -21.6675 -13.7632 -68.2144 -1.31092 -68.2144 31.0598 GPRESSAVG: 43661500 9.48314 -23.4555 -1.45326 -22.8856 -13.3025 -68.3497 0.347855 -67.7517 30.2341 TIMING: 43661500 CPU: 48128, 0.00958912/step Wall: 48128, 0.00958912/step, 16.8835 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43661500 1858.9077 10522.8830 6888.0953 82.6872 -81381.9418 585.0504 0.0000 0.0000 24750.3273 -36693.9909 314.5304 -61444.3182 -36506.2687 311.5713 -189.6489 -149.2772 350646.7834 8.6391 8.8049 LDB: ============= START OF LOAD BALANCING ============== 48132.1 LDB: ============== END OF LOAD BALANCING =============== 48132.1 LDB: =============== DONE WITH MIGRATION ================ 48132.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48132.5 LDB: Largest compute 77 load 0.045349 is 13.7% of average load 0.330054 LDB: Average compute 0.012467 is 3.8% of average load 0.330054 LDB: TIME 48132.5 LOAD: AVG 0.330054 MAX 0.354915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48132.5 LOAD: AVG 0.330054 MAX 0.354915 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48132.5 LOAD: AVG 0.330054 MAX 0.349336 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48132.5 LDB: =============== DONE WITH MIGRATION ================ 48132.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43662000 -400.452 196.113 -66.2146 196.113 310.296 -173.179 -66.2146 -173.179 531.993 GPRESSURE: 43662000 -345.908 140.872 -74.0281 159.873 255.277 -0.258599 -146.05 -244.605 659.381 PRESSAVG: 43662000 -73.354 6.27259 -9.49864 6.27259 78.72 20.3446 -9.49864 20.3446 7.5954 GPRESSAVG: 43662000 -75.0255 5.40587 -8.16157 6.53873 79.9002 20.5659 -10.5625 18.8739 7.67504 TIMING: 43662000 CPU: 48132.9, 0.00967674/step Wall: 48132.9, 0.00967674/step, 17.0364 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43662000 1890.1900 10477.6205 6917.6906 87.8529 -81380.1524 555.5564 0.0000 0.0000 24700.8320 -36750.4101 313.9014 -61451.2421 -36568.6618 311.8253 147.2790 189.5834 350664.5912 4.3205 4.1832 PRESSURE: 43662500 -391.205 -96.1321 -102.51 -96.1321 -185.036 1.78825 -102.51 1.78825 -356.244 GPRESSURE: 43662500 -409.23 125.258 111.981 -84.0302 -75.156 25.3366 -143.466 -110.575 -335.355 PRESSAVG: 43662500 -21.5168 -19.6574 48.9913 -19.6574 -9.76723 -53.3984 48.9913 -53.3984 4.02361 GPRESSAVG: 43662500 -21.03 -19.5358 49.0206 -19.5657 -10.2202 -53.3509 49.7467 -52.6916 3.53765 TIMING: 43662500 CPU: 48137.7, 0.00958945/step Wall: 48137.7, 0.00958945/step, 16.8814 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43662500 2000.5512 10385.8093 6908.1570 81.9309 -81267.4205 591.0995 0.0000 0.0000 24447.6606 -36852.2120 310.6841 -61299.8726 -36673.0231 311.9713 -310.8284 -273.2469 350989.9035 -9.0868 -9.2375 PRESSURE: 43663000 -468.751 -0.376917 -63.7284 -0.376917 -295.954 39.789 -63.7284 39.789 259.48 GPRESSURE: 43663000 -367.998 -255.484 -54.9173 -43.4491 -349.224 172.769 -43.6818 13.7712 288.617 PRESSAVG: 43663000 -12.1633 8.7457 0.101104 8.7457 3.34389 23.9219 0.101104 23.9219 12.9874 GPRESSAVG: 43663000 -13.3946 8.1989 1.74955 9.21954 3.66551 26.2971 0.86547 23.2132 13.7062 TIMING: 43663000 CPU: 48142.5, 0.00960604/step Wall: 48142.5, 0.00960604/step, 16.9093 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43663000 1920.5561 10467.9054 6886.6285 88.3246 -81627.7802 726.8697 0.0000 0.0000 24417.9212 -37119.5747 310.3061 -61537.4959 -36945.8359 310.6126 -168.4085 -142.8684 349620.7956 1.3893 1.3257 LDB: ============= START OF LOAD BALANCING ============== 48147.5 LDB: ============== END OF LOAD BALANCING =============== 48147.5 LDB: =============== DONE WITH MIGRATION ================ 48147.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48147.9 LDB: Largest compute 77 load 0.047285 is 14.3% of average load 0.329999 LDB: Average compute 0.012480 is 3.8% of average load 0.329999 LDB: TIME 48147.9 LOAD: AVG 0.329999 MAX 0.353443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48147.9 LOAD: AVG 0.329999 MAX 0.353443 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48147.9 LOAD: AVG 0.329999 MAX 0.349563 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48147.9 LDB: =============== DONE WITH MIGRATION ================ 48147.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43663500 58.7618 -606.13 -229.247 -606.13 396.413 145.212 -229.247 145.212 5.53624 GPRESSURE: 43663500 -76.0347 -556.636 -207.795 -615.483 369.372 109.541 75.0401 8.22285 142.662 PRESSAVG: 43663500 -5.98747 -21.9698 -58.5544 -21.9698 20.9811 19.5104 -58.5544 19.5104 4.49289 GPRESSAVG: 43663500 -6.99365 -23.099 -57.7764 -22.4172 20.5558 19.3048 -58.8098 17.2874 5.41748 TIMING: 43663500 CPU: 48147.3, 0.009676/step Wall: 48147.3, 0.009676/step, 17.0311 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43663500 1973.4576 10473.3345 6879.7296 97.7075 -81700.3233 664.6283 0.0000 0.0000 24367.0574 -37244.4085 309.6597 -61611.4658 -37075.4841 310.1015 153.5702 145.3332 350222.3278 6.4955 6.3265 PRESSURE: 43664000 -382.353 -94.391 19.7954 -94.391 344.757 -151.189 19.7954 -151.189 523.568 GPRESSURE: 43664000 -308.084 105.626 38.1781 -1.59504 194.369 -98.3184 -206.76 -173.687 667.47 PRESSAVG: 43664000 -32.0551 4.38626 -29.8883 4.38626 -12.2742 33.1297 -29.8883 33.1297 -23.0858 GPRESSAVG: 43664000 -32.6613 5.26755 -31.0184 6.87799 -12.7345 32.2586 -27.569 31.233 -22.2396 TIMING: 43664000 CPU: 48152.1, 0.00965156/step Wall: 48152.1, 0.00965156/step, 16.9867 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43664000 1895.4555 10427.0753 6879.9916 87.5687 -81279.8805 602.6365 0.0000 0.0000 24485.1793 -36901.9736 311.1608 -61387.1529 -36714.1235 309.8154 161.9907 184.5852 349989.9284 -22.4717 -22.5451 PRESSURE: 43664500 -280.828 128.825 -1.55112 128.825 -118.09 -303.714 -1.55112 -303.714 23.1909 GPRESSURE: 43664500 -267.411 23.9285 -6.46887 139.115 -172.336 -299.924 194.547 -520.867 92.004 PRESSAVG: 43664500 -3.34836 -7.0482 -56.7362 -7.0482 -16.5119 14.9302 -56.7362 14.9302 9.33949 GPRESSAVG: 43664500 -3.85685 -9.0069 -53.0555 -8.83811 -16.3361 16.1459 -57.2253 14.588 8.04587 TIMING: 43664500 CPU: 48157, 0.00966938/step Wall: 48157, 0.00966938/step, 17.0168 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43664500 1880.1655 10467.1512 6879.9604 92.6905 -81406.7127 617.6701 0.0000 0.0000 24608.6627 -36860.4123 312.7301 -61469.0749 -36685.3742 311.0040 -125.2424 -115.9143 350482.0250 -3.5069 -4.0490 LDB: ============= START OF LOAD BALANCING ============== 48163 LDB: ============== END OF LOAD BALANCING =============== 48163 LDB: =============== DONE WITH MIGRATION ================ 48163 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48163.4 LDB: Largest compute 254 load 0.041566 is 12.6% of average load 0.329810 LDB: Average compute 0.012410 is 3.8% of average load 0.329810 LDB: TIME 48163.4 LOAD: AVG 0.32981 MAX 0.355071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48163.4 LOAD: AVG 0.32981 MAX 0.355071 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48163.4 LOAD: AVG 0.32981 MAX 0.347173 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48163.4 LDB: =============== DONE WITH MIGRATION ================ 48163.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43665000 -73.1459 229.636 -88.5632 229.636 -272.871 -66.0748 -88.5632 -66.0748 -462.321 GPRESSURE: 43665000 -160.005 210.541 -89.4476 260.702 -88.484 -73.078 11.9115 -82.4869 -527.36 PRESSAVG: 43665000 58.6037 33.7161 -11.3392 33.7161 -72.3697 -25.7094 -11.3392 -25.7094 14.2023 GPRESSAVG: 43665000 59.398 35.352 -13.5336 32.765 -74.7916 -24.5593 -9.96622 -25.2668 13.9323 TIMING: 43665000 CPU: 48161.8, 0.00967939/step Wall: 48161.8, 0.00967939/step, 17.033 hours remaining, 3945.199219 MB of memory 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 1885.6573 10447.6488 6790.7113 87.8727 -81405.7435 616.2934 0.0000 0.0000 24496.0328 -37081.5272 311.2988 -61577.5600 -36905.0881 310.9874 -269.4458 -258.6162 351080.6396 0.1454 -0.4871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43665000 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: 43665500 -418.723 -324.587 -436.405 -324.587 -92.2194 57.9774 -436.405 57.9774 -96.5622 GPRESSURE: 43665500 -438.649 -175.042 -283.817 -271.155 -44.1028 -36.1248 -523.977 65.3641 -36.6539 PRESSAVG: 43665500 33.1046 -16.1411 4.01253 -16.1411 13.9524 -23.0815 4.01253 -23.0815 2.44498 GPRESSAVG: 43665500 32.6593 -15.4964 4.10066 -16.7425 13.8398 -23.9571 3.816 -23.7173 3.08529 TIMING: 43665500 CPU: 48166.7, 0.00977632/step Wall: 48166.7, 0.00977632/step, 17.2022 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43665500 1942.7578 10445.6400 6936.7108 87.8546 -81607.7355 529.2008 0.0000 0.0000 24479.4827 -37186.0889 311.0885 -61665.5716 -37001.9952 310.8913 -202.5015 -173.1351 350435.5149 16.5006 16.5281 PRESSURE: 43666000 13.0467 47.0386 42.639 47.0386 253.263 -390.944 42.639 -390.944 111.027 GPRESSURE: 43666000 100.838 37.9182 53.2509 138.585 289.425 -433.101 31.5564 -96.3715 37.0986 PRESSAVG: 43666000 24.1678 -6.4883 -77.8258 -6.4883 -20.1424 -2.57634 -77.8258 -2.57634 -15.018 GPRESSAVG: 43666000 26.3368 -6.65739 -77.423 -5.45012 -20.224 -2.13243 -77.3969 -0.253128 -17.2263 TIMING: 43666000 CPU: 48171.5, 0.00973252/step Wall: 48171.5, 0.00973252/step, 17.1238 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43666000 1907.3927 10497.1077 6874.0836 94.1280 -81970.5927 814.3889 0.0000 0.0000 24332.9983 -37450.4934 309.2269 -61783.4917 -37275.0503 309.4354 125.7790 142.4539 348807.1214 -3.6642 -3.7045 PRESSURE: 43666500 -362.212 48.2255 337.77 48.2255 -693.808 -301.703 337.77 -301.703 63.3113 GPRESSURE: 43666500 -367.968 52.4743 239.79 173.237 -647.539 -172.525 357.663 -137.22 22.7705 PRESSAVG: 43666500 8.13724 -2.83779 5.45012 -2.83779 -4.75315 -18.1733 5.45012 -18.1733 0.101575 GPRESSAVG: 43666500 8.55679 -3.0843 6.26787 -5.44726 -4.48822 -18.3549 3.32523 -19.4818 0.670645 TIMING: 43666500 CPU: 48176.4, 0.00973604/step Wall: 48176.4, 0.00973604/step, 17.1287 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43666500 1971.0249 10417.5338 6871.5766 87.2136 -81597.7038 523.1896 0.0000 0.0000 24355.5976 -37371.5677 309.5141 -61727.1653 -37193.6729 309.5972 -330.9028 -330.9124 348544.5900 1.1619 1.5797 LDB: ============= START OF LOAD BALANCING ============== 48178.6 LDB: ============== END OF LOAD BALANCING =============== 48178.6 LDB: =============== DONE WITH MIGRATION ================ 48178.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48179 LDB: Largest compute 77 load 0.042135 is 12.7% of average load 0.330707 LDB: Average compute 0.012504 is 3.8% of average load 0.330707 LDB: TIME 48179 LOAD: AVG 0.330707 MAX 0.357552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48179 LOAD: AVG 0.330707 MAX 0.357552 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48179 LOAD: AVG 0.330707 MAX 0.34988 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48179 LDB: =============== DONE WITH MIGRATION ================ 48179 Info: useSync: 1 useProxySync: 0 PRESSURE: 43667000 -105.884 85.8421 328.658 85.8421 104.952 -99.3548 328.658 -99.3548 325.057 GPRESSURE: 43667000 -6.89052 5.11285 314.673 165.449 39.5431 33.0567 217.293 -99.4944 325.338 PRESSAVG: 43667000 -30.8732 17.024 37.475 17.024 22.2988 47.3785 37.475 47.3785 6.00738 GPRESSAVG: 43667000 -31.4227 16.6279 38.6116 16.28 20.9642 44.908 38.6224 47.5543 5.62315 TIMING: 43667000 CPU: 48181.3, 0.0097157/step Wall: 48181.3, 0.0097157/step, 17.0915 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43667000 1859.0279 10461.6722 6880.7777 85.3775 -81592.2844 586.2331 0.0000 0.0000 24540.1991 -37178.9969 311.8600 -61719.1960 -36998.2417 309.9648 108.0415 119.3301 347855.7365 -0.8557 -1.6118 PRESSURE: 43667500 -286.176 -29.939 19.3331 -29.939 -295.08 -298.198 19.3331 -298.198 103.371 GPRESSURE: 43667500 -231.244 -38.7057 218.091 51.5084 -198.597 -410.231 -10.9032 -268.763 16.7152 PRESSAVG: 43667500 39.6681 33.8942 -14.2544 33.8942 -20.8721 -3.30893 -14.2544 -3.30893 -52.1742 GPRESSAVG: 43667500 39.6585 32.3035 -13.739 36.0347 -21.5094 -3.62106 -13.0924 -3.87446 -52.096 TIMING: 43667500 CPU: 48186.1, 0.00964058/step Wall: 48186.1, 0.00964058/step, 16.958 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43667500 1888.4961 10497.0674 6881.8513 82.0346 -81480.5211 529.5926 0.0000 0.0000 24373.1280 -37228.3511 309.7369 -61601.4790 -37044.5578 310.2412 -159.2952 -137.7085 349124.0283 -11.1260 -11.3156 PRESSURE: 43668000 262.792 134.644 101.784 134.644 285.747 7.15147 101.784 7.15147 521.861 GPRESSURE: 43668000 333.891 49.6769 56.6612 76.4461 317.196 29.9268 160.217 13.5161 501.021 PRESSAVG: 43668000 23.3413 25.6245 30.2409 25.6245 -8.40087 -23.7614 30.2409 -23.7614 8.67168 GPRESSAVG: 43668000 21.6948 25.7606 29.5154 24.7089 -8.63207 -23.2258 30.3998 -22.1002 6.20797 TIMING: 43668000 CPU: 48191, 0.00971234/step Wall: 48191, 0.00971234/step, 17.0829 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43668000 1824.8553 10488.3044 6937.7404 89.2313 -81847.4755 804.1471 0.0000 0.0000 24411.9437 -37291.2533 310.2302 -61703.1970 -37119.2326 310.4620 356.8001 384.0364 348483.3440 7.8707 6.4236 LDB: ============= START OF LOAD BALANCING ============== 48194.1 LDB: ============== END OF LOAD BALANCING =============== 48194.1 LDB: =============== DONE WITH MIGRATION ================ 48194.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48194.5 LDB: Largest compute 2570 load 0.044086 is 13.3% of average load 0.330667 LDB: Average compute 0.012496 is 3.8% of average load 0.330667 LDB: TIME 48194.5 LOAD: AVG 0.330667 MAX 0.36325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48194.5 LOAD: AVG 0.330667 MAX 0.36325 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48194.5 LOAD: AVG 0.330667 MAX 0.34938 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48194.5 LDB: =============== DONE WITH MIGRATION ================ 48194.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43668500 573.963 1.97162 -85.6469 1.97162 152.839 105.606 -85.6469 105.606 315.568 GPRESSURE: 43668500 673.635 65.699 -91.4534 42.5828 86.5294 -33.2223 -17.2214 73.9899 331.505 PRESSAVG: 43668500 -28.6695 17.8797 -10.787 17.8797 43.1266 12.8769 -10.787 12.8769 24.2129 GPRESSAVG: 43668500 -28.0061 17.4512 -9.72933 17.7369 44.3249 12.8511 -12.7141 13.728 24.3586 TIMING: 43668500 CPU: 48195.8, 0.00972512/step Wall: 48195.8, 0.00972512/step, 17.1041 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43668500 1919.8582 10484.9895 6859.3997 97.3442 -81419.3834 574.5405 0.0000 0.0000 24434.1066 -37049.1448 310.5118 -61483.2514 -36869.0962 310.3938 347.4565 363.8901 350259.5737 12.8900 13.5591 PRESSURE: 43669000 -228.468 -71.4486 -20.2473 -71.4486 509.25 94.8253 -20.2473 94.8253 92.9546 GPRESSURE: 43669000 -213.993 67.8329 55.002 -215.566 495.502 161.055 12.3329 -5.19968 136.325 PRESSAVG: 43669000 -12.2091 22.9306 -17.5464 22.9306 31.3093 -4.19704 -17.5464 -4.19704 19.0332 GPRESSAVG: 43669000 -12.2201 23.5068 -16.0255 23.418 30.2768 -4.60305 -18.146 -4.82523 20.0134 TIMING: 43669000 CPU: 48200.6, 0.00958666/step Wall: 48200.6, 0.00958666/step, 16.8592 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43669000 1883.1269 10198.2436 6911.2753 80.1191 -81226.6941 375.0994 0.0000 0.0000 24415.4183 -37363.4114 310.2743 -61778.8298 -37178.5718 309.6473 124.5789 139.2779 350365.5728 12.7111 12.6900 PRESSURE: 43669500 -27.425 243.371 -81.9232 243.371 207.146 155.115 -81.9232 155.115 13.7773 GPRESSURE: 43669500 -21.0756 359.044 65.4211 315.903 277.281 83.0479 -231.392 139.2 11.4563 PRESSAVG: 43669500 -38.6582 77.6982 21.2994 77.6982 33.9318 3.25752 21.2994 3.25752 7.79991 GPRESSAVG: 43669500 -37.234 79.3925 21.1133 77.6646 34.7699 4.29064 20.2017 3.24161 5.9655 TIMING: 43669500 CPU: 48205.4, 0.00961138/step Wall: 48205.4, 0.00961138/step, 16.9013 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43669500 1869.4711 10397.4060 6859.5521 87.8461 -81620.9762 594.2059 0.0000 0.0000 24456.7565 -37355.7385 310.7996 -61812.4950 -37173.2452 309.6864 64.4996 89.2207 348733.3925 1.0245 1.1671 LDB: ============= START OF LOAD BALANCING ============== 48209.5 LDB: ============== END OF LOAD BALANCING =============== 48209.5 LDB: =============== DONE WITH MIGRATION ================ 48209.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48209.9 LDB: Largest compute 2651 load 0.042511 is 12.9% of average load 0.329484 LDB: Average compute 0.012456 is 3.8% of average load 0.329484 LDB: TIME 48209.9 LOAD: AVG 0.329484 MAX 0.357554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48209.9 LOAD: AVG 0.329484 MAX 0.357554 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48209.9 LOAD: AVG 0.329484 MAX 0.348504 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48209.9 LDB: =============== DONE WITH MIGRATION ================ 48209.9 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 -308.477 -89.2745 279.094 -89.2745 340.315 195.092 279.094 195.092 129.147 GPRESSURE: 43670000 -247.878 -19.3005 374.842 -40.8396 396.408 71.9209 138.769 234.718 123.061 PRESSAVG: 43670000 -9.31685 -12.0456 50.4766 -12.0456 -9.54033 -47.9681 50.4766 -47.9681 -5.9563 GPRESSAVG: 43670000 -9.78435 -10.4685 50.0965 -10.8897 -9.07246 -46.5746 50.9001 -46.8206 -5.82294 TIMING: 43670000 CPU: 48210.2, 0.00962731/step Wall: 48210.2, 0.00962731/step, 16.928 hours remaining, 3945.199219 MB of memory 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 1897.8702 10413.2180 6934.8005 82.8139 -81541.3290 661.8284 0.0000 0.0000 24259.4024 -37291.3955 308.2916 -61550.7979 -37118.0058 309.3415 53.6618 90.5306 348996.2224 -8.2712 -8.2266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43670000 PRESSURE: 43670500 484.703 -154.028 -142.917 -154.028 -203.093 -26.5125 -142.917 -26.5125 -182.593 GPRESSURE: 43670500 444.921 -37.5995 181.58 -5.30929 -146.22 -38.4991 -299.519 91.9356 -130.183 PRESSAVG: 43670500 -46.7729 33.1002 38.9974 33.1002 45.5862 37.9779 38.9974 37.9779 -3.10036 GPRESSAVG: 43670500 -46.6647 31.5624 39.3642 33.1737 47.2706 38.3371 39.1293 37.9276 -3.11078 TIMING: 43670500 CPU: 48215, 0.00962612/step Wall: 48215, 0.00962612/step, 16.9246 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43670500 1940.0117 10447.3188 6899.5615 99.2919 -81700.3826 746.1451 0.0000 0.0000 24304.8113 -37263.2423 308.8687 -61568.0536 -37088.4642 309.8242 33.0053 56.1727 348620.5975 -1.4290 -0.8350 PRESSURE: 43671000 -213.993 153.774 159.019 153.774 -14.1685 104.147 159.019 104.147 161.524 GPRESSURE: 43671000 -43.0005 80.8402 91.2898 120.662 6.6221 56.771 218.577 14.3284 147.269 PRESSAVG: 43671000 -22.9553 29.7759 31.381 29.7759 11.5289 -11.3417 31.381 -11.3417 7.07095 GPRESSAVG: 43671000 -20.9768 30.8386 29.827 30.2823 11.5909 -10.9971 32.1518 -12.4539 6.09504 TIMING: 43671000 CPU: 48219.9, 0.00967349/step Wall: 48219.9, 0.00967349/step, 17.0065 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43671000 1876.8083 10460.5701 6940.8498 76.9830 -81374.1393 394.0909 0.0000 0.0000 24328.8653 -37295.9719 309.1744 -61624.8373 -37124.7281 309.0706 -22.2127 36.9637 350305.1268 -1.4518 -1.0970 LDB: ============= START OF LOAD BALANCING ============== 48225 LDB: ============== END OF LOAD BALANCING =============== 48225 LDB: =============== DONE WITH MIGRATION ================ 48225 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48225.3 LDB: Largest compute 77 load 0.040802 is 12.4% of average load 0.328810 LDB: Average compute 0.012471 is 3.8% of average load 0.328810 LDB: TIME 48225.3 LOAD: AVG 0.32881 MAX 0.35285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48225.4 LOAD: AVG 0.32881 MAX 0.35285 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48225.4 LOAD: AVG 0.32881 MAX 0.347914 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48225.4 LDB: =============== DONE WITH MIGRATION ================ 48225.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43671500 -40.882 106.126 80.704 106.126 510.272 -87.8583 80.704 -87.8583 -32.9887 GPRESSURE: 43671500 46.0505 -24.6632 109.416 48.012 395.522 -86.1308 6.05905 29.7733 -30.7275 PRESSAVG: 43671500 41.6295 43.7098 11.8783 43.7098 10.2108 -28.1636 11.8783 -28.1636 -5.12513 GPRESSAVG: 43671500 40.2472 41.1711 12.1807 43.751 11.5254 -27.3225 11.5227 -28.4629 -4.68724 TIMING: 43671500 CPU: 48224.7, 0.0096577/step Wall: 48224.7, 0.0096577/step, 16.9774 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43671500 1878.9905 10561.5958 6944.9836 86.3040 -81644.9175 751.6200 0.0000 0.0000 24285.1125 -37136.3112 308.6184 -61421.4236 -36959.8041 309.0887 145.4670 136.9483 349009.6635 15.5717 15.6951 PRESSURE: 43672000 52.3314 -3.16355 241.134 -3.16355 370.304 -243.253 241.134 -243.253 -234.982 GPRESSURE: 43672000 122.821 33.2048 210.32 139.622 232.41 -50.8383 216.715 -305.768 -121.726 PRESSAVG: 43672000 13.0584 52.2975 31.3546 52.2975 7.48009 19.2415 31.3546 19.2415 19.6529 GPRESSAVG: 43672000 14.0513 52.8164 29.6821 50.3107 5.12659 20.8422 30.4612 19.7085 20.801 TIMING: 43672000 CPU: 48229.5, 0.00959538/step Wall: 48229.5, 0.00959538/step, 16.8665 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43672000 1924.2104 10476.1802 6926.6567 95.4400 -81374.0407 604.5734 0.0000 0.0000 24406.0777 -36940.9022 310.1556 -61346.9799 -36762.7306 310.9735 62.5512 77.8347 349796.4910 13.3971 13.3263 PRESSURE: 43672500 -779.569 -150.218 149.962 -150.218 -506.385 -351.232 149.962 -351.232 -481.377 GPRESSURE: 43672500 -780.076 -67.9761 64.7482 -195.815 -616.604 -199.192 125.699 -259.288 -337.008 PRESSAVG: 43672500 10.6574 44.9358 -22.4601 44.9358 -29.8206 -19.9848 -22.4601 -19.9848 38.3634 GPRESSAVG: 43672500 10.4097 44.5793 -22.5298 43.7825 -30.1738 -20.4185 -22.6002 -22.0573 37.413 TIMING: 43672500 CPU: 48234.3, 0.00953945/step Wall: 48234.3, 0.00953945/step, 16.7669 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43672500 1945.3321 10320.7345 6890.3002 76.4097 -81314.2056 468.0833 0.0000 0.0000 24192.2981 -37421.0477 307.4389 -61613.3459 -37232.9935 309.7672 -589.1102 -577.8960 349145.6551 6.4000 5.8830 LDB: ============= START OF LOAD BALANCING ============== 48240.3 LDB: ============== END OF LOAD BALANCING =============== 48240.3 LDB: =============== DONE WITH MIGRATION ================ 48240.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48240.7 LDB: Largest compute 2463 load 0.040104 is 12.1% of average load 0.330575 LDB: Average compute 0.012492 is 3.8% of average load 0.330575 LDB: TIME 48240.7 LOAD: AVG 0.330575 MAX 0.356832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48240.7 LOAD: AVG 0.330575 MAX 0.356832 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48240.7 LOAD: AVG 0.330575 MAX 0.349699 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48240.7 LDB: =============== DONE WITH MIGRATION ================ 48240.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43673000 -224.9 374.966 120.238 374.966 570.671 -88.4745 120.238 -88.4745 -146.721 GPRESSURE: 43673000 -199.646 232.484 -25.7941 145.558 575.227 -179.576 28.4435 -167.858 -155.885 PRESSAVG: 43673000 19.8794 24.1778 -41.1768 24.1778 27.3264 -49.1625 -41.1768 -49.1625 -18.7878 GPRESSAVG: 43673000 20.4795 22.7547 -40.2834 23.1876 28.4561 -51.2366 -42.5197 -48.12 -17.1257 TIMING: 43673000 CPU: 48239.1, 0.00964589/step Wall: 48239.1, 0.00964589/step, 16.9527 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43673000 1920.0760 10454.4271 6937.7306 84.2692 -81233.0475 443.5914 0.0000 0.0000 24283.4492 -37109.5041 308.5972 -61392.9533 -36944.8416 309.5587 66.3502 73.2324 348832.6781 9.4727 10.6033 PRESSURE: 43673500 -299.263 161.572 8.62681 161.572 -286.856 -307.305 8.62681 -307.305 -135.134 GPRESSURE: 43673500 -39.0924 202.458 -56.9767 347.059 -268.296 -207.263 -28.7866 -130.859 -278.425 PRESSAVG: 43673500 66.38 11.8811 -31.8648 11.8811 -84.4499 -45.7037 -31.8648 -45.7037 -6.70658 GPRESSAVG: 43673500 68.9689 14.1127 -30.6753 13.6867 -84.278 -45.2393 -30.9386 -44.4922 -6.85687 TIMING: 43673500 CPU: 48243.9, 0.0096424/step Wall: 48243.9, 0.0096424/step, 16.9452 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43673500 1922.3128 10381.3735 6922.7938 93.1608 -81452.4465 451.5286 0.0000 0.0000 24379.6148 -37301.6623 309.8193 -61681.2771 -37126.5289 309.9249 -240.4178 -195.2713 348990.9813 -8.2588 -7.3887 PRESSURE: 43674000 -328.552 10.5307 1.03585 10.5307 -134.854 329.182 1.03585 329.182 538.805 GPRESSURE: 43674000 -385.813 -26.9625 -97.9527 60.2987 -174.803 198.876 -131.014 197.799 650.227 PRESSAVG: 43674000 -7.46353 58.7954 -6.55198 58.7954 -21.2157 -22.3542 -6.55198 -22.3542 -10.5157 GPRESSAVG: 43674000 -6.61604 57.746 -6.11338 58.1351 -20.7276 -22.5638 -6.37825 -21.3377 -10.8724 TIMING: 43674000 CPU: 48248.8, 0.00966876/step Wall: 48248.8, 0.00966876/step, 16.9902 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43674000 1927.8274 10400.3658 6882.6909 92.5101 -81423.9699 500.7005 0.0000 0.0000 24419.4893 -37200.3859 310.3260 -61619.8752 -37034.7626 309.4474 25.1328 29.8701 349863.8614 -13.0650 -12.7387 PRESSURE: 43674500 419.778 111.948 527.03 111.948 313.654 -79.8262 527.03 -79.8262 465.721 GPRESSURE: 43674500 381.841 95.4081 578.675 121.786 211.853 -33.9087 431.063 -188.288 567.355 PRESSAVG: 43674500 14.8239 4.17865 -14.8498 4.17865 1.21798 -0.634742 -14.8498 -0.634742 23.7268 GPRESSAVG: 43674500 14.1598 5.15208 -14.8975 2.95277 0.0205449 -0.0748353 -13.9623 -2.44238 23.7978 TIMING: 43674500 CPU: 48253.5, 0.00958425/step Wall: 48253.5, 0.00958425/step, 16.8403 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43674500 1900.6021 10494.1446 6931.0724 90.3549 -81776.0846 624.1836 0.0000 0.0000 24437.9018 -37297.8252 310.5600 -61735.7269 -37130.1866 309.9819 399.7174 387.0166 349653.5043 13.2562 12.6594 LDB: ============= START OF LOAD BALANCING ============== 48255.7 LDB: ============== END OF LOAD BALANCING =============== 48255.7 LDB: =============== DONE WITH MIGRATION ================ 48255.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48256.1 LDB: Largest compute 2466 load 0.042592 is 12.9% of average load 0.329817 LDB: Average compute 0.012482 is 3.8% of average load 0.329817 LDB: TIME 48256.1 LOAD: AVG 0.329817 MAX 0.352224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48256.1 LOAD: AVG 0.329817 MAX 0.352224 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48256.1 LOAD: AVG 0.329817 MAX 0.348825 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48256.1 LDB: =============== DONE WITH MIGRATION ================ 48256.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43675000 WRITING COORDINATES TO RESTART FILE AT STEP 43675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43675000 -106.579 -156.864 182.049 -156.864 -790.325 -20.6949 182.049 -20.6949 -33.7568 GPRESSURE: 43675000 -144.721 105.077 290.469 -280.612 -627.818 21.5924 100.652 17.2556 -126.465 PRESSAVG: 43675000 -27.16 -21.2698 32.91 -21.2698 21.1237 -8.7296 32.91 -8.7296 -30.1176 GPRESSAVG: 43675000 -28.5093 -22.0534 35.1195 -20.3144 23.1105 -8.02889 32.6986 -7.8763 -29.1831 TIMING: 43675000 CPU: 48258.5, 0.00984906/step Wall: 48258.5, 0.00984906/step, 17.3042 hours remaining, 3945.199219 MB of memory 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 1956.1003 10501.2954 6900.8506 107.0928 -81561.3238 503.5982 0.0000 0.0000 24529.1869 -37063.1996 311.7201 -61592.3864 -36892.2676 310.3508 -310.2204 -299.6677 349096.2516 -12.0513 -11.5273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43675000 PRESSURE: 43675500 -260.844 -102.635 -184.186 -102.635 10.7263 161.703 -184.186 161.703 -363.802 GPRESSURE: 43675500 -143.235 3.92282 -116.268 -267.048 31.355 169.741 -94.4675 72.0201 -465.986 PRESSAVG: 43675500 2.99532 -19.7996 -2.80454 -19.7996 -25.6091 -26.1611 -2.80454 -26.1611 -17.0841 GPRESSAVG: 43675500 4.55117 -22.9378 -4.18419 -22.2582 -26.6501 -28.3312 -2.01629 -23.5683 -16.4914 TIMING: 43675500 CPU: 48263.3, 0.00957227/step Wall: 48263.3, 0.00957227/step, 16.8166 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43675500 1944.0649 10434.5303 6889.0333 93.4247 -81374.5984 678.4636 0.0000 0.0000 24421.5530 -36913.5286 310.3523 -61335.0816 -36734.0553 310.5998 -204.6399 -192.6221 350059.5758 -13.2326 -12.8634 PRESSURE: 43676000 206.454 319.134 -373.723 319.134 -402.345 -109.426 -373.723 -109.426 -295.266 GPRESSURE: 43676000 161.662 278.263 -453.993 282.27 -368.786 -25.1471 -251.915 -29.4362 -247.45 PRESSAVG: 43676000 34.3045 25.4822 31.2091 25.4822 -49.5152 14.9048 31.2091 14.9048 -7.23735 GPRESSAVG: 43676000 34.1914 26.9163 32.0387 25.1497 -50.7709 16.2492 29.3029 13.5943 -7.91583 TIMING: 43676000 CPU: 48268.1, 0.00959451/step Wall: 48268.1, 0.00959451/step, 16.8544 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43676000 1960.6609 10584.9491 6951.2351 80.1012 -81289.6491 486.0237 0.0000 0.0000 24464.9471 -36761.7320 310.9037 -61226.6791 -36587.3563 311.6287 -163.7190 -151.5247 349468.2049 -7.4827 -8.1651 LDB: ============= START OF LOAD BALANCING ============== 48271.2 LDB: ============== END OF LOAD BALANCING =============== 48271.2 LDB: =============== DONE WITH MIGRATION ================ 48271.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48271.6 LDB: Largest compute 77 load 0.043068 is 13.0% of average load 0.331680 LDB: Average compute 0.012457 is 3.8% of average load 0.331680 LDB: TIME 48271.6 LOAD: AVG 0.33168 MAX 0.360399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48271.6 LOAD: AVG 0.33168 MAX 0.360399 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48271.6 LOAD: AVG 0.33168 MAX 0.350851 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48271.6 LDB: =============== DONE WITH MIGRATION ================ 48271.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43676500 37.4229 -26.5106 178.859 -26.5106 -161.575 180.757 178.859 180.757 -86.8622 GPRESSURE: 43676500 57.12 -217.773 254.29 48.0457 -180.489 36.598 124.914 243.189 -39.2181 PRESSAVG: 43676500 11.6519 21.429 32.4415 21.429 -35.2629 0.841041 32.4415 0.841041 27.5418 GPRESSAVG: 43676500 10.9515 20.4215 33.1821 22.2723 -35.4886 1.09157 33.4057 3.95077 28.5862 TIMING: 43676500 CPU: 48272.9, 0.00960968/step Wall: 48272.9, 0.00960968/step, 16.8797 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43676500 1970.1611 10537.2304 6889.2324 91.9434 -81550.6150 378.6823 0.0000 0.0000 24457.6541 -37225.7115 310.8111 -61683.3655 -37044.0826 311.5190 -70.3382 -54.1958 349030.4474 1.3103 1.3497 PRESSURE: 43677000 114.905 -70.3967 -337.154 -70.3967 290.195 -182.989 -337.154 -182.989 -266.841 GPRESSURE: 43677000 71.4305 -164.756 -192.042 -95.7147 192.883 -174.249 -361.252 -140.884 -49.0018 PRESSAVG: 43677000 26.3474 -61.9014 -18.2275 -61.9014 -7.58911 -14.2598 -18.2275 -14.2598 7.79307 GPRESSAVG: 43677000 25.5095 -63.4505 -18.1046 -61.383 -6.93574 -14.5458 -18.4122 -14.9385 6.57666 TIMING: 43677000 CPU: 48277.7, 0.00964791/step Wall: 48277.7, 0.00964791/step, 16.9455 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43677000 1863.5221 10286.5569 6881.8252 78.0906 -81885.9876 717.5339 0.0000 0.0000 24396.2126 -37662.2463 310.0302 -62058.4589 -37484.7676 309.6977 46.0862 71.7705 349672.2342 8.8505 8.3835 PRESSURE: 43677500 -164.68 -23.3861 -142.119 -23.3861 36.97 110.564 -142.119 110.564 611.154 GPRESSURE: 43677500 -45.3454 -184.512 -252.842 60.2416 206.148 113.757 -65.7446 64.8626 328.339 PRESSAVG: 43677500 -21.8887 -26.5079 -20.0596 -26.5079 70.8265 -41.046 -20.0596 -41.046 38.1919 GPRESSAVG: 43677500 -21.3433 -25.7412 -19.698 -27.1446 69.9853 -40.3434 -21.1511 -39.7621 37.7023 TIMING: 43677500 CPU: 48282.5, 0.00963893/step Wall: 48282.5, 0.00963893/step, 16.9284 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43677500 1883.9640 10506.4968 6879.3221 89.5203 -81820.8122 641.6024 0.0000 0.0000 24528.1255 -37291.7811 311.7066 -61819.9067 -37105.5343 309.6737 161.1477 163.0472 348313.5932 29.0432 28.7814 LDB: ============= START OF LOAD BALANCING ============== 48286.6 LDB: ============== END OF LOAD BALANCING =============== 48286.6 LDB: =============== DONE WITH MIGRATION ================ 48286.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48287 LDB: Largest compute 77 load 0.048423 is 14.6% of average load 0.332262 LDB: Average compute 0.012514 is 3.8% of average load 0.332262 LDB: TIME 48287 LOAD: AVG 0.332262 MAX 0.359968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48287 LOAD: AVG 0.332262 MAX 0.359968 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48287 LOAD: AVG 0.332262 MAX 0.351517 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48287 LDB: =============== DONE WITH MIGRATION ================ 48287 Info: useSync: 1 useProxySync: 0 PRESSURE: 43678000 57.2929 -102.806 239.643 -102.806 214.151 258.99 239.643 258.99 107.041 GPRESSURE: 43678000 97.0788 -116.171 175.916 -16.8129 167.896 94.0138 63.1909 275.379 132.582 PRESSAVG: 43678000 -22.9118 45.6841 28.667 45.6841 16.576 -96.5291 28.667 -96.5291 -14.2176 GPRESSAVG: 43678000 -24.5818 44.4364 26.9488 43.1429 17.4291 -97.8912 27.4651 -96.4458 -13.705 TIMING: 43678000 CPU: 48287.3, 0.00966042/step Wall: 48287.3, 0.00966042/step, 16.9648 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43678000 1945.0827 10317.4600 6889.9434 84.0430 -81475.4101 612.7112 0.0000 0.0000 24493.0265 -37133.1432 311.2606 -61626.1697 -36950.3341 309.7675 126.1618 132.5191 350444.0182 -6.8511 -6.9526 PRESSURE: 43678500 -8.29047 -43.366 -9.46477 -43.366 -471.177 40.7619 -9.46477 40.7619 -250.841 GPRESSURE: 43678500 -108.921 -230.591 94.6979 -13.9977 -324.578 59.3569 47.2702 106.093 -274.778 PRESSAVG: 43678500 -61.3345 -7.73111 17.0245 -7.73111 18.5992 -8.89589 17.0245 -8.89589 -21.1917 GPRESSAVG: 43678500 -62.5497 -7.72738 16.6602 -9.06089 20.0886 -10.8286 17.6513 -8.96989 -21.3353 TIMING: 43678500 CPU: 48292.2, 0.00969385/step Wall: 48292.2, 0.00969385/step, 17.0221 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43678500 1863.7150 10403.2980 6846.7613 79.4046 -81556.7792 539.2863 0.0000 0.0000 24487.0914 -37337.2226 311.1851 -61824.3141 -37162.8268 310.1101 -243.4361 -236.0923 349783.8283 -21.3090 -21.2655 PRESSURE: 43679000 284.795 84.746 10.7167 84.746 285.873 136.59 10.7167 136.59 41.0575 GPRESSURE: 43679000 294.235 92.1233 76.1628 91.7843 322.357 155.669 -135.713 76.2165 17.8517 PRESSAVG: 43679000 31.8476 29.3781 26.1534 29.3781 12.9894 -3.10567 26.1534 -3.10567 -6.05492 GPRESSAVG: 43679000 30.0331 30.6576 25.3896 29.4731 12.0624 -4.53647 25.3149 -1.09429 -6.21216 TIMING: 43679000 CPU: 48297, 0.00964118/step Wall: 48297, 0.00964118/step, 16.9283 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43679000 1927.4447 10421.0627 6875.2243 93.5542 -81446.5671 565.9792 0.0000 0.0000 24529.2222 -37034.0797 311.7205 -61563.3019 -36855.0023 310.0862 203.9084 211.4815 350189.0331 12.9274 11.9611 LDB: ============= START OF LOAD BALANCING ============== 48302.1 LDB: ============== END OF LOAD BALANCING =============== 48302.1 LDB: =============== DONE WITH MIGRATION ================ 48302.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48302.5 LDB: Largest compute 119 load 0.042913 is 13.0% of average load 0.330210 LDB: Average compute 0.012469 is 3.8% of average load 0.330210 LDB: TIME 48302.5 LOAD: AVG 0.33021 MAX 0.35918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48302.5 LOAD: AVG 0.33021 MAX 0.35918 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48302.5 LOAD: AVG 0.33021 MAX 0.349586 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48302.5 LDB: =============== DONE WITH MIGRATION ================ 48302.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43679500 0.559993 -103.025 166.826 -103.025 -240.418 141.114 166.826 141.114 -109.098 GPRESSURE: 43679500 28.8568 55.3524 172.848 69.2783 -149.598 166.056 328.194 59.1793 -116.724 PRESSAVG: 43679500 14.8479 -3.9991 -38.6998 -3.9991 6.97473 -91.5724 -38.6998 -91.5724 -29.6834 GPRESSAVG: 43679500 16.0986 -2.82459 -39.6585 -4.66065 5.24379 -89.1693 -37.4661 -92.4473 -30.5759 TIMING: 43679500 CPU: 48301.8, 0.00965783/step Wall: 48301.8, 0.00965783/step, 16.9562 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43679500 1960.5366 10489.8456 6908.5373 101.0806 -81539.9242 615.2964 0.0000 0.0000 24495.1871 -36969.4406 311.2880 -61464.6277 -36789.8178 311.2463 -116.3187 -79.1553 350905.6219 -2.6203 -3.0778 WRITING COORDINATES TO DCD FILE AT STEP 43680000 WRITING COORDINATES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43680000 -496.247 12.3319 -108.681 12.3319 -335.864 12.4026 -108.681 12.4026 -61.5788 GPRESSURE: 43680000 -407.628 39.7693 28.523 40.243 -396.586 -210.095 -50.6827 63.2975 -106.469 PRESSAVG: 43680000 0.767565 -7.91239 11.5334 -7.91239 -9.6863 11.4972 11.5334 11.4972 -12.1148 GPRESSAVG: 43680000 0.208209 -7.75249 12.4886 -8.91732 -8.59878 11.2786 10.7631 12.8569 -13.6799 TIMING: 43680000 CPU: 48306.6, 0.00964546/step Wall: 48306.6, 0.00964546/step, 16.9331 hours remaining, 3945.199219 MB of memory 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 1881.2543 10524.0597 6966.5849 89.3858 -81605.9027 600.3724 0.0000 0.0000 24358.3313 -37185.9143 309.5488 -61544.2456 -37014.9652 310.5218 -297.8965 -303.5610 351355.0026 -7.0112 -7.3568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43680000 WRITING VELOCITIES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43680500 -226.543 267.076 207.342 267.076 -513.55 165.057 207.342 165.057 -47.8017 GPRESSURE: 43680500 -109.15 306.592 -45.8123 333.559 -430.821 294.607 -17.7418 104.814 -186.92 PRESSAVG: 43680500 -12.537 0.282516 -31.1562 0.282516 -7.49764 -47.5366 -31.1562 -47.5366 -33.7936 GPRESSAVG: 43680500 -13.2998 -1.87125 -30.0107 0.260259 -7.681 -47.9673 -31.4583 -46.0416 -32.0583 TIMING: 43680500 CPU: 48311.5, 0.00966852/step Wall: 48311.5, 0.00966852/step, 16.9723 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43680500 1922.7123 10441.0118 6892.3138 86.2668 -81712.3158 872.0600 0.0000 0.0000 24362.7638 -37135.1873 309.6052 -61497.9511 -36953.5160 309.8776 -262.6316 -242.2968 350194.0030 -17.9428 -17.6797 LDB: ============= START OF LOAD BALANCING ============== 48317.5 LDB: ============== END OF LOAD BALANCING =============== 48317.5 LDB: =============== DONE WITH MIGRATION ================ 48317.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48317.9 LDB: Largest compute 77 load 0.044001 is 13.3% of average load 0.331316 LDB: Average compute 0.012483 is 3.8% of average load 0.331316 LDB: TIME 48317.9 LOAD: AVG 0.331316 MAX 0.356673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48317.9 LOAD: AVG 0.331316 MAX 0.356673 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48317.9 LOAD: AVG 0.331316 MAX 0.350902 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48317.9 LDB: =============== DONE WITH MIGRATION ================ 48317.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43681000 -349.553 377.693 195.089 377.693 426.666 -11.0929 195.089 -11.0929 -48.6266 GPRESSURE: 43681000 -262.609 351.349 100.958 290.12 327.538 -40.7731 161.229 -12.6795 4.62047 PRESSAVG: 43681000 35.0086 -4.18805 -36.1088 -4.18805 -15.3867 77.7541 -36.1088 77.7541 18.7448 GPRESSAVG: 43681000 35.3951 -2.79897 -34.2031 -6.14248 -13.4494 76.4975 -38.5679 80.5066 18.462 TIMING: 43681000 CPU: 48316.3, 0.00967159/step Wall: 48316.3, 0.00967159/step, 16.9763 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43681000 1873.1621 10442.7280 6897.2917 93.9474 -81215.5251 519.1870 0.0000 0.0000 24426.6986 -36962.5103 310.4177 -61389.2089 -36774.8885 310.1989 9.4954 23.1834 350275.4470 12.7889 13.4692 PRESSURE: 43681500 178.803 321.831 -185.504 321.831 -15.8946 -299.87 -185.504 -299.87 -667.789 GPRESSURE: 43681500 304.007 293.973 -70.3596 245.806 -60.3047 -221.929 -398.391 -200.207 -701.964 PRESSAVG: 43681500 76.2473 -2.47504 9.83903 -2.47504 -53.5833 -43.6441 9.83903 -43.6441 -15.5321 GPRESSAVG: 43681500 76.5674 -2.44293 9.21789 -3.20816 -53.917 -44.8105 9.48738 -42.3914 -14.1361 TIMING: 43681500 CPU: 48321.1, 0.00962487/step Wall: 48321.1, 0.00962487/step, 16.893 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43681500 1892.0614 10461.2713 6908.6148 82.2785 -81488.9223 786.2619 0.0000 0.0000 24419.7891 -36938.6453 310.3299 -61358.4344 -36769.0520 311.0092 -168.2936 -152.7539 349439.3405 2.3773 2.8381 PRESSURE: 43682000 820.27 -276.489 126.676 -276.489 21.0575 447.096 126.676 447.096 82.4793 GPRESSURE: 43682000 781.558 -385.246 59.658 -55.4778 294.652 445.965 -1.62055 275.63 -81.2699 PRESSAVG: 43682000 17.7124 61.5229 43.6787 61.5229 -67.2645 -18.053 43.6787 -18.053 -4.98061 GPRESSAVG: 43682000 17.1813 59.4095 42.4177 62.6586 -66.854 -17.7035 43.2107 -18.4233 -5.04434 TIMING: 43682000 CPU: 48326, 0.0096725/step Wall: 48326, 0.0096725/step, 16.9752 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43682000 1925.1268 10453.1552 6940.8929 88.3920 -81774.2115 727.4396 0.0000 0.0000 24519.3782 -37119.8269 311.5954 -61639.2050 -36944.5046 310.7764 307.9355 331.6467 348792.8707 -18.1776 -18.2390 PRESSURE: 43682500 -186.217 -123.766 -207.757 -123.766 -802.856 329.739 -207.757 329.739 -36.9231 GPRESSURE: 43682500 -340.936 -151.251 -98.1521 -331.08 -604.439 262.197 -178.655 239.268 -90.6322 PRESSAVG: 43682500 25.7109 17.5941 -16.244 17.5941 13.5895 -57.8947 -16.244 -57.8947 -13.0536 GPRESSAVG: 43682500 26.5007 17.4984 -15.6747 16.717 13.8766 -57.6643 -16.234 -58.0199 -14.4159 TIMING: 43682500 CPU: 48330.8, 0.00963768/step Wall: 48330.8, 0.00963768/step, 16.9128 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43682500 1941.7324 10343.9881 6917.3989 105.8602 -81083.3538 297.5088 0.0000 0.0000 24261.1180 -37215.7474 308.3134 -61476.8653 -37033.2395 310.2228 -341.9986 -345.3358 348759.0413 8.7489 8.6538 LDB: ============= START OF LOAD BALANCING ============== 48333 LDB: ============== END OF LOAD BALANCING =============== 48333 LDB: =============== DONE WITH MIGRATION ================ 48333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48333.4 LDB: Largest compute 2464 load 0.042430 is 12.8% of average load 0.330525 LDB: Average compute 0.012506 is 3.8% of average load 0.330525 LDB: TIME 48333.4 LOAD: AVG 0.330525 MAX 0.356531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48333.4 LOAD: AVG 0.330525 MAX 0.356531 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48333.4 LOAD: AVG 0.330525 MAX 0.350026 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48333.4 LDB: =============== DONE WITH MIGRATION ================ 48333.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43683000 55.4503 -211.178 -16.692 -211.178 570.772 -202.578 -16.692 -202.578 -102.643 GPRESSURE: 43683000 130.315 -301.608 -32.7856 27.7141 498.166 -340.414 -131.067 -256.14 -63.4267 PRESSAVG: 43683000 -19.5437 23.7554 -39.1937 23.7554 16.9214 -26.8733 -39.1937 -26.8733 -10.3474 GPRESSAVG: 43683000 -19.2177 21.699 -37.2633 25.3462 14.9623 -28.1134 -39.6252 -28.2486 -9.97306 TIMING: 43683000 CPU: 48335.6, 0.00956875/step Wall: 48335.6, 0.00956875/step, 16.7905 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43683000 1921.8230 10432.8774 6881.0208 86.1753 -81427.6045 484.5005 0.0000 0.0000 24283.7236 -37337.4839 308.6007 -61621.2075 -37164.7595 309.9775 174.5264 188.3514 350903.1143 -4.3232 -4.7428 PRESSURE: 43683500 545.052 95.0715 -206.586 95.0715 351.453 347.34 -206.586 347.34 -142.133 GPRESSURE: 43683500 518.933 151.332 -241.314 116.775 512.539 256.412 -211.09 336.026 -255.734 PRESSAVG: 43683500 82.5025 25.9762 -30.2318 25.9762 -38.4484 -21.7956 -30.2318 -21.7956 6.63676 GPRESSAVG: 43683500 82.3218 26.8106 -30.4402 25.6946 -38.8639 -22.1546 -30.7994 -22.1148 4.9643 TIMING: 43683500 CPU: 48340.3, 0.00954962/step Wall: 48340.3, 0.00954962/step, 16.7556 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43683500 1954.2533 10440.9266 6881.5716 100.0571 -81719.9805 685.3739 0.0000 0.0000 24415.0827 -37242.7154 310.2700 -61657.7981 -37075.4504 309.3851 251.4572 258.5791 349729.2771 16.8970 16.1407 PRESSURE: 43684000 42.4071 -201.387 -51.8613 -201.387 -657.798 -33.1568 -51.8613 -33.1568 42.8309 GPRESSURE: 43684000 99.3425 -268.152 -153.008 -237.834 -605.789 26.7834 -24.7746 -187.803 -54.7453 PRESSAVG: 43684000 7.60138 9.89192 -59.42 9.89192 -52.7313 69.4039 -59.42 69.4039 1.79318 GPRESSAVG: 43684000 6.74547 7.40273 -58.4092 9.12713 -53.9819 69.7602 -60.001 70.2807 2.34528 TIMING: 43684000 CPU: 48345.1, 0.00958199/step Wall: 48345.1, 0.00958199/step, 16.8111 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43684000 1911.9595 10538.2031 6888.8893 100.3171 -81667.7768 696.6501 0.0000 0.0000 24640.5526 -36891.2050 313.1353 -61531.7576 -36701.2768 310.4755 -190.8533 -187.0641 350656.9134 -14.4456 -14.9637 LDB: ============= START OF LOAD BALANCING ============== 48348.3 LDB: ============== END OF LOAD BALANCING =============== 48348.3 LDB: =============== DONE WITH MIGRATION ================ 48348.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48348.7 LDB: Largest compute 2559 load 0.041698 is 12.7% of average load 0.329065 LDB: Average compute 0.012468 is 3.8% of average load 0.329065 LDB: TIME 48348.7 LOAD: AVG 0.329065 MAX 0.352144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48348.7 LOAD: AVG 0.329065 MAX 0.352144 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48348.7 LOAD: AVG 0.329065 MAX 0.347628 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48348.7 LDB: =============== DONE WITH MIGRATION ================ 48348.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43684500 179.99 192.644 -305.524 192.644 -35.9932 -230.938 -305.524 -230.938 492.856 GPRESSURE: 43684500 230.39 276.426 -175.03 115.534 -36.4133 -167.458 -313.244 -290.801 497.9 PRESSAVG: 43684500 54.7557 -9.58456 -2.50836 -9.58456 -0.479728 5.55604 -2.50836 5.55604 6.82234 GPRESSAVG: 43684500 55.1373 -8.85817 -3.50541 -7.9086 -1.48223 5.89757 -5.28302 5.93355 6.02402 TIMING: 43684500 CPU: 48350, 0.00964261/step Wall: 48350, 0.00964261/step, 16.9161 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43684500 1923.8204 10459.4214 6846.5213 91.7675 -81385.0841 560.5480 0.0000 0.0000 24451.7069 -37051.2986 310.7355 -61503.0055 -36875.1759 311.3082 212.2841 230.6254 348914.5478 20.3661 19.8930 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 -314.165 -104.928 -53.8007 -104.928 -395.535 271.389 -53.8007 271.389 -546.395 GPRESSURE: 43685000 -230.568 -245.98 -98.3587 78.5209 -355.776 453.932 -13.1514 144.634 -633.908 PRESSAVG: 43685000 69.8172 -12.7898 -80.424 -12.7898 -92.1737 -4.5218 -80.424 -4.5218 27.3951 GPRESSAVG: 43685000 70.3626 -12.979 -81.1259 -14.9197 -92.1328 -5.35512 -79.3982 -6.30096 27.7907 TIMING: 43685000 CPU: 48354.8, 0.00967297/step Wall: 48354.8, 0.00967297/step, 16.968 hours remaining, 3945.199219 MB of memory 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 1893.1850 10276.5581 6890.2979 89.5716 -81380.1580 381.8457 0.0000 0.0000 24538.5287 -37310.1710 311.8388 -61848.6996 -37124.2356 309.9508 -418.6985 -406.7507 348599.4709 1.6795 2.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43685000 PRESSURE: 43685500 274.622 -258.484 111.574 -258.484 46.4666 85.3499 111.574 85.3499 -176.843 GPRESSURE: 43685500 564.212 -153.967 41.9029 -195.3 -71.4077 -76.7311 105.246 41.8044 -252.142 PRESSAVG: 43685500 32.6598 -21.4334 5.78571 -21.4334 -39.2579 -8.6538 5.78571 -8.6538 14.2213 GPRESSAVG: 43685500 31.4432 -20.0773 5.63167 -20.302 -39.151 -9.09738 6.9382 -6.77145 13.7754 TIMING: 43685500 CPU: 48359.6, 0.00961372/step Wall: 48359.6, 0.00961372/step, 16.8627 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43685500 1883.8298 10457.1527 6890.9583 79.4298 -81641.2588 763.8879 0.0000 0.0000 24633.9962 -36932.0041 313.0520 -61566.0003 -36746.1995 309.7487 48.0818 80.2209 348209.6947 2.5411 2.0226 LDB: ============= START OF LOAD BALANCING ============== 48363.7 LDB: ============== END OF LOAD BALANCING =============== 48363.7 LDB: =============== DONE WITH MIGRATION ================ 48363.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48364.1 LDB: Largest compute 2463 load 0.042123 is 12.7% of average load 0.331720 LDB: Average compute 0.012499 is 3.8% of average load 0.331720 LDB: TIME 48364.1 LOAD: AVG 0.33172 MAX 0.360138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48364.1 LOAD: AVG 0.33172 MAX 0.360138 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48364.1 LOAD: AVG 0.33172 MAX 0.350223 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48364.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48364.1 PRESSURE: 43686000 -286.511 -75.539 -150.457 -75.539 75.3192 89.7922 -150.457 89.7922 -112.292 GPRESSURE: 43686000 -40.9351 -103.972 -26.5228 -248.582 -47.1697 131.281 95.8251 127.287 -188.144 PRESSAVG: 43686000 46.8329 -21.4001 3.30119 -21.4001 -42.176 17.7859 3.30119 17.7859 14.017 GPRESSAVG: 43686000 47.1793 -22.6633 2.79168 -23.7849 -41.6904 18.6652 5.43268 17.7643 14.4861 TIMING: 43686000 CPU: 48364.4, 0.00962583/step Wall: 48364.4, 0.00962583/step, 16.8826 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43686000 1880.5272 10479.4898 6901.4525 87.8528 -81357.6993 483.7579 0.0000 0.0000 24259.0334 -37265.5857 308.2870 -61524.6191 -37094.7510 310.1869 -107.8280 -92.0830 348645.6014 6.2246 6.6583 PRESSURE: 43686500 40.2591 182.849 369.551 182.849 -26.9717 103.471 369.551 103.471 16.14 GPRESSURE: 43686500 106.466 92.456 244.996 408.38 65.4909 -3.93336 329.203 221.735 -73.2046 PRESSAVG: 43686500 17.872 -3.36433 -9.21086 -3.36433 24.2037 -12.2741 -9.21086 -12.2741 4.19946 GPRESSAVG: 43686500 17.9191 -1.63661 -9.50145 -2.56959 24.1542 -12.4174 -9.29097 -11.7737 3.93114 TIMING: 43686500 CPU: 48369.2, 0.00965258/step Wall: 48369.2, 0.00965258/step, 16.9282 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43686500 1980.7079 10503.5236 6887.7796 94.1678 -81322.1573 458.0888 0.0000 0.0000 24522.3051 -36875.5844 311.6326 -61397.8895 -36690.9148 310.4513 9.8091 32.9175 349330.7002 15.4251 15.3348 PRESSURE: 43687000 574.684 94.4119 504.93 94.4119 -19.4511 420.512 504.93 420.512 -110.624 GPRESSURE: 43687000 583.494 223.161 581.894 43 -52.6695 463.381 277.024 419.447 -43.729 PRESSAVG: 43687000 15.944 -29.8602 -20.163 -29.8602 -27.0211 23.5733 -20.163 23.5733 -4.67072 GPRESSAVG: 43687000 14.5934 -31.1984 -19.516 -31.7131 -27.4814 23.6631 -20.8004 24.2114 -3.83693 TIMING: 43687000 CPU: 48374, 0.0095931/step Wall: 48374, 0.0095931/step, 16.8226 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43687000 1914.0015 10463.8226 6933.5962 96.0478 -81455.6970 701.4505 0.0000 0.0000 24466.8378 -36879.9407 310.9278 -61346.7785 -36710.7257 311.5541 148.2032 162.3653 350293.1125 -5.2492 -5.5750 LDB: ============= START OF LOAD BALANCING ============== 48379.1 LDB: ============== END OF LOAD BALANCING =============== 48379.1 LDB: =============== DONE WITH MIGRATION ================ 48379.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48379.5 LDB: Largest compute 2464 load 0.041627 is 12.5% of average load 0.332796 LDB: Average compute 0.012486 is 3.8% of average load 0.332796 LDB: TIME 48379.5 LOAD: AVG 0.332796 MAX 0.363185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48379.5 LOAD: AVG 0.332796 MAX 0.363185 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48379.5 LOAD: AVG 0.332796 MAX 0.351316 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48379.5 LDB: =============== DONE WITH MIGRATION ================ 48379.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43687500 -58.1644 346.143 -247.443 346.143 -205.891 -80.6231 -247.443 -80.6231 -417.354 GPRESSURE: 43687500 83.6471 210.271 -196.703 320.468 -202.574 -131.784 -164.6 115.697 -423.089 PRESSAVG: 43687500 52.8861 8.21608 38.4785 8.21608 -77.4616 70.7251 38.4785 70.7251 18.7423 GPRESSAVG: 43687500 52.507 8.89744 37.859 7.38747 -76.5454 70.1744 37.0528 72.2555 15.0882 TIMING: 43687500 CPU: 48378.9, 0.00968101/step Wall: 48378.9, 0.00968101/step, 16.9754 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43687500 1858.1116 10435.4364 6939.9839 94.3607 -81199.2816 482.9785 0.0000 0.0000 24476.0572 -36912.3531 311.0449 -61388.4104 -36737.5956 310.9562 -227.1366 -180.6718 350174.0303 -1.9444 -2.9834 PRESSURE: 43688000 -303.015 -79.4758 -35.5579 -79.4758 -491.263 252.865 -35.5579 252.865 -799.776 GPRESSURE: 43688000 -388.55 -105.771 -75.9435 -28.0969 -431.452 351.661 -94.7562 264.167 -695.154 PRESSAVG: 43688000 60.0311 5.42787 7.34438 5.42787 -29.3008 -23.2775 7.34438 -23.2775 -37.1091 GPRESSAVG: 43688000 59.6216 6.90817 6.15041 8.71294 -30.2329 -22.2604 7.59914 -25.3713 -35.9059 TIMING: 43688000 CPU: 48383.7, 0.0097004/step Wall: 48383.7, 0.0097004/step, 17.008 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43688000 1867.4278 10430.1117 6871.5675 105.6685 -81316.2575 487.7952 0.0000 0.0000 24282.3990 -37271.2877 308.5839 -61553.6867 -37101.2731 310.8024 -531.3511 -505.0521 350294.7488 -2.1263 -2.1724 PRESSURE: 43688500 -328.601 143.604 87.4492 143.604 258.031 -239.13 87.4492 -239.13 -311.046 GPRESSURE: 43688500 -174.26 -57.628 0.965822 62.3121 224.71 -213.125 129.634 -341.381 -369.727 PRESSAVG: 43688500 32.2209 -13.5561 48.5617 -13.5561 -17.657 35.8563 48.5617 35.8563 0.658184 GPRESSAVG: 43688500 30.1996 -15.5988 49.7006 -15.6049 -17.4685 35.7142 49.9073 37.7222 0.402787 TIMING: 43688500 CPU: 48388.6, 0.00967452/step Wall: 48388.6, 0.00967453/step, 16.9613 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43688500 1928.7070 10380.9729 6850.0534 87.2510 -81649.6819 645.9235 0.0000 0.0000 24328.2415 -37428.5326 309.1665 -61756.7741 -37261.2698 308.8062 -127.2054 -106.4259 349094.1851 5.0740 4.3780 LDB: ============= START OF LOAD BALANCING ============== 48394.6 LDB: ============== END OF LOAD BALANCING =============== 48394.6 LDB: =============== DONE WITH MIGRATION ================ 48394.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48395 LDB: Largest compute 111 load 0.040473 is 12.3% of average load 0.328484 LDB: Average compute 0.012478 is 3.8% of average load 0.328484 LDB: TIME 48395 LOAD: AVG 0.328484 MAX 0.363495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48395 LOAD: AVG 0.328484 MAX 0.363495 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48395 LOAD: AVG 0.328484 MAX 0.347993 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48395 LDB: =============== DONE WITH MIGRATION ================ 48395 Info: useSync: 1 useProxySync: 0 PRESSURE: 43689000 162.066 -124.409 -105.911 -124.409 42.7515 -11.4514 -105.911 -11.4514 -521.977 GPRESSURE: 43689000 204.486 110.811 -68.6311 -89.4796 -54.5494 -24.0611 -206.445 -198.718 -490.04 PRESSAVG: 43689000 29.0547 -70.1329 5.27717 -70.1329 -50.3982 66.9507 5.27717 66.9507 -6.26863 GPRESSAVG: 43689000 29.5731 -68.1325 5.65281 -68.234 -51.2046 65.1845 5.29022 66.3078 -5.20776 TIMING: 43689000 CPU: 48393.4, 0.00966122/step Wall: 48393.4, 0.00966122/step, 16.9367 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43689000 1904.7518 10353.8742 6861.2093 90.9412 -81631.2842 578.7171 0.0000 0.0000 24246.1644 -37595.6261 308.1234 -61841.7906 -37426.1698 308.1274 -105.7198 -113.3679 349681.9309 -9.2041 -8.9464 PRESSURE: 43689500 126.68 -114.602 -82.9968 -114.602 -173.229 34.6652 -82.9968 34.6652 267.617 GPRESSURE: 43689500 313.426 -42.0427 39.3193 -107.287 -199.505 21.3945 -10.6812 143.201 160.532 PRESSAVG: 43689500 86.5561 3.58862 81.9902 3.58862 -26.099 0.200311 81.9902 0.200311 1.60911 GPRESSAVG: 43689500 87.0994 3.18411 83.0336 2.80378 -26.8992 -0.685817 81.2522 -0.25902 0.639716 TIMING: 43689500 CPU: 48398.2, 0.00961486/step Wall: 48398.2, 0.00961486/step, 16.854 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43689500 1941.2663 10341.9931 6936.2659 92.5363 -81708.9567 696.6286 0.0000 0.0000 24322.5480 -37377.7184 309.0941 -61700.2665 -37199.2760 309.2019 73.6894 91.4845 347984.2482 20.6887 20.2800 WRITING COORDINATES TO DCD FILE AT STEP 43690000 WRITING COORDINATES TO RESTART FILE AT STEP 43690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43690000 290.039 34.5292 -271.584 34.5292 -253.061 153.078 -271.584 153.078 -88.1935 GPRESSURE: 43690000 249.506 -6.87412 -416.845 34.067 -215.051 127.871 -61.6138 209.731 -112.969 PRESSAVG: 43690000 14.8542 -4.81602 -20.4284 -4.81602 -29.0734 -22.207 -20.4284 -22.207 15.8695 GPRESSAVG: 43690000 13.6626 -2.99043 -18.6379 -5.2381 -30.4416 -21.529 -17.7756 -21.478 17.174 TIMING: 43690000 CPU: 48403.1, 0.00969974/step Wall: 48403.1, 0.00969974/step, 17.0015 hours remaining, 3945.199219 MB of memory 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 1952.3312 10559.2411 6845.0247 87.7119 -81456.4294 368.3213 0.0000 0.0000 24342.7709 -37301.0283 309.3511 -61643.7992 -37129.8797 309.5179 -17.0718 -26.1712 349488.7904 0.5501 0.1317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43690000 WRITING VELOCITIES TO RESTART FILE AT STEP 43690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43690500 -438.017 112.678 127.005 112.678 -249.839 -266.011 127.005 -266.011 -62.1658 GPRESSURE: 43690500 -383.489 65.7674 67.3355 287.798 -412.256 -259.844 56.2657 -112.449 50.9621 PRESSAVG: 43690500 74.0408 28.9625 0.459605 28.9625 -83.658 45.0346 0.459605 45.0346 21.7127 GPRESSAVG: 43690500 76.5219 27.3981 -0.654498 29.2794 -82.8444 45.4626 -1.53561 46.2266 23.8458 TIMING: 43690500 CPU: 48407.9, 0.00967137/step Wall: 48407.9, 0.00967137/step, 16.9504 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43690500 1914.3005 10437.7856 6969.3184 93.2839 -81551.4389 550.5874 0.0000 0.0000 24288.8411 -37297.3219 308.6658 -61586.1630 -37126.0449 308.9454 -250.0072 -248.2607 350055.7663 4.0318 5.8411 LDB: ============= START OF LOAD BALANCING ============== 48410.1 LDB: ============== END OF LOAD BALANCING =============== 48410.1 LDB: =============== DONE WITH MIGRATION ================ 48410.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48410.5 LDB: Largest compute 2558 load 0.043719 is 13.2% of average load 0.329980 LDB: Average compute 0.012455 is 3.8% of average load 0.329980 LDB: TIME 48410.5 LOAD: AVG 0.32998 MAX 0.361984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48410.5 LOAD: AVG 0.32998 MAX 0.361984 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48410.5 LOAD: AVG 0.32998 MAX 0.349186 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48410.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48410.5 PRESSURE: 43691000 451.374 -149.441 106.565 -149.441 635.18 -116.933 106.565 -116.933 626.798 GPRESSURE: 43691000 390.994 -29.7745 227.312 23.913 604.225 -48.2212 118.417 -132.899 754.863 PRESSAVG: 43691000 33.0851 0.0126579 39.1333 0.0126579 -38.8895 34.1173 39.1333 34.1173 6.80911 GPRESSAVG: 43691000 32.6647 0.187956 38.1489 0.467664 -40.5629 34.3747 38.3601 32.605 6.81673 TIMING: 43691000 CPU: 48412.8, 0.00972791/step Wall: 48412.8, 0.00972791/step, 17.0482 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43691000 1896.6845 10532.0878 6909.7420 90.7891 -81930.4642 989.5438 0.0000 0.0000 24427.1115 -37084.5055 310.4229 -61511.6171 -36910.9281 309.2663 571.1174 583.3608 350103.0753 0.3349 -0.3605 PRESSURE: 43691500 57.1436 103.44 -62.4139 103.44 -287.963 20.8553 -62.4139 20.8553 509.761 GPRESSURE: 43691500 67.6745 -87.0994 80.4287 -43.991 -234.446 -1.80362 -160.81 218.305 493.096 PRESSAVG: 43691500 24.1506 -5.65056 20.3878 -5.65056 -48.6501 14.1363 20.3878 14.1363 29.4137 GPRESSAVG: 43691500 23.3046 -5.25078 20.5188 -4.32857 -48.695 12.4869 21.6658 14.6846 27.8986 TIMING: 43691500 CPU: 48417.6, 0.00972242/step Wall: 48417.6, 0.00972242/step, 17.0372 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43691500 1877.0944 10372.0819 6930.5074 78.3818 -81474.2124 456.2583 0.0000 0.0000 24510.9806 -37248.9080 311.4887 -61759.8886 -37066.1981 310.6193 92.9805 108.7749 350265.6621 1.6380 0.8361 PRESSURE: 43692000 -255.086 -293.751 303.31 -293.751 250.605 227.56 303.31 227.56 58.7953 GPRESSURE: 43692000 -208.05 -290.608 82.4581 -237.443 269.322 55.2638 417 315.1 53.9909 PRESSAVG: 43692000 38.9872 -15.8996 55.7844 -15.8996 -37.9669 88.5589 55.7844 88.5589 5.53657 GPRESSAVG: 43692000 38.5509 -13.9792 55.2236 -16.7924 -38.5352 86.8358 55.7097 86.4362 6.52281 TIMING: 43692000 CPU: 48422.5, 0.00976134/step Wall: 48422.5, 0.00976134/step, 17.104 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43692000 1926.2474 10445.0172 6916.5543 101.0693 -81688.1171 847.6795 0.0000 0.0000 24427.7326 -37023.8167 310.4308 -61451.5493 -36852.2245 310.9952 18.1048 38.4207 350317.8022 2.1856 2.1795 LDB: ============= START OF LOAD BALANCING ============== 48425.7 LDB: ============== END OF LOAD BALANCING =============== 48425.7 LDB: =============== DONE WITH MIGRATION ================ 48425.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48426 LDB: Largest compute 100 load 0.044722 is 13.6% of average load 0.328791 LDB: Average compute 0.012437 is 3.8% of average load 0.328791 LDB: TIME 48426 LOAD: AVG 0.328791 MAX 0.357117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48426.1 LOAD: AVG 0.328791 MAX 0.357117 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48426.1 LOAD: AVG 0.328791 MAX 0.348231 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48426.1 LDB: =============== DONE WITH MIGRATION ================ 48426.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43692500 -279.538 -35.8228 -88.465 -35.8228 92.134 -196.336 -88.465 -196.336 -595.749 GPRESSURE: 43692500 -243.983 -106.31 -58.9629 -56.8706 32.0982 -309.037 -32.5964 -270.795 -500.737 PRESSAVG: 43692500 -34.4394 -15.7903 -17.6378 -15.7903 25.6029 24.5432 -17.6378 24.5432 -15.5824 GPRESSAVG: 43692500 -34.1088 -17.6031 -16.7539 -17.132 24.8107 25.7633 -16.0047 21.7133 -16.0601 TIMING: 43692500 CPU: 48427.4, 0.00971975/step Wall: 48427.4, 0.00971975/step, 17.0298 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43692500 1890.6664 10426.2983 6896.1671 91.2835 -81077.6307 522.2995 0.0000 0.0000 24405.2243 -36845.6916 310.1448 -61250.9158 -36663.6420 310.4039 -261.0511 -237.5406 351121.6666 -8.1396 -8.4528 PRESSURE: 43693000 -264.224 193.963 286.18 193.963 -350.321 5.88167 286.18 5.88168 144.474 GPRESSURE: 43693000 -227.633 247.868 132.05 281.486 -426.064 50.0737 485.284 72.7024 244.178 PRESSAVG: 43693000 55.6751 -38.5433 8.7736 -38.5433 -16.3045 39.523 8.7736 39.523 12.3888 GPRESSAVG: 43693000 56.632 -37.6046 10.1599 -39.6925 -16.7994 39.353 8.68408 38.5646 13.2254 TIMING: 43693000 CPU: 48432.2, 0.00972135/step Wall: 48432.2, 0.00972135/step, 17.0313 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43693000 1896.4732 10467.0507 6898.0674 81.2781 -81377.5683 437.5196 0.0000 0.0000 24410.1946 -37186.9847 310.2079 -61597.1793 -37008.7031 310.5035 -156.6901 -136.5063 349572.5736 17.2531 17.6860 PRESSURE: 43693500 84.9509 -94.0665 238.545 -94.0665 485.224 119.303 238.545 119.303 -370.821 GPRESSURE: 43693500 41.0707 -192.938 307.623 -132.096 477.66 25.0426 183.313 81.6659 -300.714 PRESSAVG: 43693500 -2.61162 15.5442 -22.6518 15.5442 -72.689 -7.88103 -22.6518 -7.88103 20.8466 GPRESSAVG: 43693500 -4.12024 15.5354 -22.0576 14.8796 -72.5377 -8.30107 -23.4642 -7.74933 18.2326 TIMING: 43693500 CPU: 48437, 0.00963444/step Wall: 48437, 0.00963444/step, 16.8777 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43693500 1888.8919 10497.8771 6893.7640 90.0072 -81364.5874 737.4188 0.0000 0.0000 24447.5872 -36809.0410 310.6831 -61256.6282 -36632.2013 310.0765 66.4515 72.6721 351153.3633 -18.1513 -19.4751 LDB: ============= START OF LOAD BALANCING ============== 48441.2 LDB: ============== END OF LOAD BALANCING =============== 48441.2 LDB: =============== DONE WITH MIGRATION ================ 48441.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48441.5 LDB: Largest compute 100 load 0.042720 is 12.9% of average load 0.330673 LDB: Average compute 0.012448 is 3.8% of average load 0.330673 LDB: TIME 48441.5 LOAD: AVG 0.330673 MAX 0.362835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48441.6 LOAD: AVG 0.330673 MAX 0.362835 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48441.6 LOAD: AVG 0.330673 MAX 0.350179 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48441.6 LDB: =============== DONE WITH MIGRATION ================ 48441.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43694000 -49.6936 82.1875 -456.05 82.1875 3.06002 31.3719 -456.05 31.3719 183.666 GPRESSURE: 43694000 55.2104 98.908 -479.544 -102.191 56.1344 44.684 -242.487 -114.109 150.721 PRESSAVG: 43694000 32.6229 -26.8254 11.2173 -26.8254 -6.39381 -46.1313 11.2173 -46.1313 7.34198 GPRESSAVG: 43694000 32.8776 -27.9351 9.98097 -24.9927 -6.22485 -45.5891 10.6292 -46.3207 6.51047 TIMING: 43694000 CPU: 48441.9, 0.00968772/step Wall: 48441.9, 0.00968772/step, 16.9697 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43694000 1910.2869 10390.4087 6910.3439 74.6576 -81234.9065 541.6676 0.0000 0.0000 24577.1814 -36830.3605 312.3300 -61407.5419 -36650.3053 309.7447 45.6775 87.3552 350394.7087 11.1904 11.0544 PRESSURE: 43694500 -549.635 163.919 -206.68 163.919 106.272 181.866 -206.68 181.866 -53.261 GPRESSURE: 43694500 -428.2 33.4504 -188.278 56.2316 130.408 34.2409 -176.701 178.786 -93.7952 PRESSAVG: 43694500 81.9321 -63.6369 -10.9831 -63.6369 -9.31285 -12.5057 -10.9831 -12.5057 6.97735 GPRESSAVG: 43694500 82.4314 -63.4583 -12.6219 -63.7612 -9.50576 -12.0638 -11.421 -11.9102 6.37479 TIMING: 43694500 CPU: 48446.7, 0.00968061/step Wall: 48446.7, 0.00968061/step, 16.9559 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43694500 1881.7824 10352.2370 6942.4765 103.5067 -81440.3806 537.4441 0.0000 0.0000 24443.8039 -37179.1301 310.6350 -61622.9340 -36991.8878 311.6090 -165.5414 -130.5288 348915.2983 26.5322 26.4335 PRESSURE: 43695000 420.735 -40.8116 88.6256 -40.8116 -24.0607 261.668 88.6256 261.668 282.761 GPRESSURE: 43695000 600.9 -8.63611 54.6725 -114.256 -102.402 169.901 -49.2155 147.219 175.481 PRESSAVG: 43695000 81.5684 -10.2335 -27.1491 -10.2335 -35.0651 13.7476 -27.1491 13.7476 -10.7738 GPRESSAVG: 43695000 83.5045 -8.53348 -26.2807 -10.2934 -35.6017 13.7238 -29.8211 13.358 -12.1195 TIMING: 43695000 CPU: 48451.5, 0.00965499/step Wall: 48451.5, 0.00965499/step, 16.9096 hours remaining, 3945.199219 MB of memory 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 1893.9570 10391.6814 6842.6443 93.4891 -81698.9880 811.2714 0.0000 0.0000 24591.8644 -37074.0805 312.5166 -61665.9449 -36887.3117 310.0940 226.4786 224.6597 350204.1584 11.9098 11.9278 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 ============== 48456.7 LDB: ============== END OF LOAD BALANCING =============== 48456.7 LDB: =============== DONE WITH MIGRATION ================ 48456.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48457 LDB: Largest compute 77 load 0.046488 is 14.2% of average load 0.327937 LDB: Average compute 0.012397 is 3.8% of average load 0.327937 LDB: TIME 48457 LOAD: AVG 0.327937 MAX 0.355843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48457 LOAD: AVG 0.327937 MAX 0.355843 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48457 LOAD: AVG 0.327937 MAX 0.346987 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48457 LDB: =============== DONE WITH MIGRATION ================ 48457 Info: useSync: 1 useProxySync: 0 PRESSURE: 43695500 248.57 -137.152 355.238 -137.152 825.699 164.864 355.238 164.864 -420.574 GPRESSURE: 43695500 203.721 -190.006 402.288 3.98057 827.162 204.471 157.651 64.5179 -319.523 PRESSAVG: 43695500 -15.7634 -47.8023 24.1823 -47.8023 -2.80806 2.73323 24.1823 2.73323 17.6785 GPRESSAVG: 43695500 -16.1364 -48.8727 24.6289 -46.4009 -0.458207 5.18267 24.3586 1.50958 17.7432 TIMING: 43695500 CPU: 48456.4, 0.00975226/step Wall: 48456.4, 0.00975226/step, 17.0787 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43695500 1931.8668 10473.7894 6881.1701 87.6066 -81512.3075 609.1641 0.0000 0.0000 24513.7345 -37014.9759 311.5237 -61528.7104 -36838.0759 309.8513 217.8981 237.1202 349507.9981 -0.2977 0.3829 PRESSURE: 43696000 635.879 370.634 336.58 370.634 463.722 30.0272 336.58 30.0272 -6.33846 GPRESSURE: 43696000 658.031 420.338 217.032 239.041 287.314 -69.2731 121.519 -98.6142 107.967 PRESSAVG: 43696000 -10.3426 5.49646 18.7772 5.49646 6.94215 42.2652 18.7772 42.2652 1.53256 GPRESSAVG: 43696000 -11.957 4.75743 18.1126 4.95015 6.01278 39.5864 20.5924 43.0394 1.21733 TIMING: 43696000 CPU: 48461.3, 0.00967328/step Wall: 48461.3, 0.00967328/step, 16.939 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43696000 1905.4379 10452.4355 6925.7821 84.9712 -81436.1834 818.4100 0.0000 0.0000 24376.0211 -36873.1257 309.7736 -61249.1468 -36694.6920 309.9891 364.4209 351.1040 350384.5238 -0.6226 -1.5756 PRESSURE: 43696500 174.024 -40.8861 -145.356 -40.8861 -31.4747 -241.4 -145.356 -241.4 609.277 GPRESSURE: 43696500 76.5033 56.2878 -88.0531 28.5992 69.4101 -166.111 12.5754 -259.463 622.822 PRESSAVG: 43696500 9.36359 17.9254 -7.01035 17.9254 -9.38992 44.0134 -7.01035 44.0134 7.15124 GPRESSAVG: 43696500 8.67854 17.438 -7.26039 17.2313 -10.4668 44.3291 -7.29375 44.9128 6.74413 TIMING: 43696500 CPU: 48466.1, 0.0096203/step Wall: 48466.1, 0.0096203/step, 16.8449 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43696500 1875.6345 10392.2951 6886.4436 84.7598 -81517.2628 763.8909 0.0000 0.0000 24552.0794 -36962.1595 312.0110 -61514.2390 -36780.4130 310.8192 250.6088 256.2450 350709.6404 2.3750 1.6520 LDB: ============= START OF LOAD BALANCING ============== 48472.1 LDB: ============== END OF LOAD BALANCING =============== 48472.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48472.1 LDB: ============= START OF LOAD BALANCING ============== 48472.5 LDB: Largest compute 77 load 0.043818 is 13.3% of average load 0.330109 LDB: Average compute 0.012415 is 3.8% of average load 0.330109 LDB: TIME 48472.5 LOAD: AVG 0.330109 MAX 0.353618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48472.5 LOAD: AVG 0.330109 MAX 0.353618 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48472.5 LOAD: AVG 0.330109 MAX 0.349344 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48472.5 LDB: =============== DONE WITH MIGRATION ================ 48472.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43697000 -65.9058 131.249 46.5628 131.249 175.376 180.792 46.5628 180.792 -166.9 GPRESSURE: 43697000 -81.7633 100.337 16.1167 206.799 222.54 74.8484 104.071 167.258 -160.174 PRESSAVG: 43697000 45.8247 12.4185 -32.0358 12.4185 -4.95649 -34.3153 -32.0358 -34.3153 -20.527 GPRESSAVG: 43697000 47.3632 13.627 -30.7533 12.4674 -7.18169 -33.5672 -30.8273 -33.9733 -19.9787 TIMING: 43697000 CPU: 48470.9, 0.00971906/step Wall: 48470.9, 0.00971906/step, 17.0165 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43697000 1865.4526 10503.4402 6916.8253 95.4233 -81485.1990 645.6134 0.0000 0.0000 24377.3041 -37081.1401 309.7900 -61458.4442 -36893.0557 310.7745 -19.1434 -6.4655 350549.9099 6.7804 6.7343 PRESSURE: 43697500 -59.965 -313.706 152.214 -313.706 -349.1 -188.636 152.214 -188.636 40.931 GPRESSURE: 43697500 -91.9213 -154.821 134.599 -283.596 -312.996 -157.553 281.045 -123.684 115.489 PRESSAVG: 43697500 35.6395 -36.1645 -15.8667 -36.1645 -96.2959 43.0299 -15.8667 43.0299 -5.53709 GPRESSAVG: 43697500 35.0942 -35.6134 -16.2415 -35.4976 -97.9622 41.5185 -15.7431 40.7812 -5.00305 TIMING: 43697500 CPU: 48475.8, 0.0097059/step Wall: 48475.8, 0.0097059/step, 16.9921 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43697500 1944.4984 10410.8084 6899.3279 91.7091 -81191.0945 496.3240 0.0000 0.0000 24381.3047 -36967.1220 309.8408 -61348.4267 -36785.5506 309.6041 -122.7115 -96.4760 351577.2334 -22.0645 -22.6237 PRESSURE: 43698000 -208.805 -64.1079 -97.0172 -64.1079 -235.521 223.943 -97.0172 223.943 -814.715 GPRESSURE: 43698000 -234.297 -144.423 -158.129 63.0434 -230.395 257.785 -44.1532 153.537 -716.587 PRESSAVG: 43698000 106.761 -44.3645 39.2939 -44.3645 -88.5216 9.09109 39.2939 9.09109 -9.89748 GPRESSAVG: 43698000 108.725 -44.4276 40.472 -44.1485 -88.351 8.54491 38.8708 7.98505 -10.6531 TIMING: 43698000 CPU: 48480.6, 0.00973338/step Wall: 48480.6, 0.00973338/step, 17.0388 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43698000 1927.3495 10512.9319 6943.6562 73.5998 -81414.1509 465.0421 0.0000 0.0000 24635.6495 -36855.9220 313.0730 -61491.5715 -36679.4415 310.3979 -419.6804 -393.7598 349784.2057 2.7807 3.2404 PRESSURE: 43698500 100.23 140.32 -312.986 140.32 192.766 6.09272 -312.986 6.09272 451.393 GPRESSURE: 43698500 162.109 296.236 -158.52 132.696 244.877 55.0512 -310.323 10.9394 432.524 PRESSAVG: 43698500 15.6344 -3.08481 -47.73 -3.08481 -72.903 56.7777 -47.73 56.7777 11.3901 GPRESSAVG: 43698500 13.5965 -4.67635 -47.9655 -5.81851 -73.0827 55.5245 -46.509 56.506 11.2901 TIMING: 43698500 CPU: 48485.5, 0.0096475/step Wall: 48485.5, 0.0096475/step, 16.8871 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43698500 1878.7938 10374.1280 6857.9856 92.9269 -81100.1488 556.3899 0.0000 0.0000 24552.3313 -36787.5933 312.0142 -61339.9246 -36606.2301 311.2120 248.1300 279.8368 350341.5556 -15.2928 -16.0654 LDB: ============= START OF LOAD BALANCING ============== 48487.7 LDB: ============== END OF LOAD BALANCING =============== 48487.7 LDB: =============== DONE WITH MIGRATION ================ 48487.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48488 LDB: Largest compute 111 load 0.041819 is 12.8% of average load 0.327966 LDB: Average compute 0.012425 is 3.8% of average load 0.327966 LDB: TIME 48488.1 LOAD: AVG 0.327966 MAX 0.35576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48488.1 LOAD: AVG 0.327966 MAX 0.35576 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48488.1 LOAD: AVG 0.327966 MAX 0.346714 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48488.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48488.1 PRESSURE: 43699000 -533.869 -28.8637 -51.6898 -28.8637 79.3434 8.20136 -51.6898 8.20136 164.555 GPRESSURE: 43699000 -545.354 -77.0056 -80.6555 -77.5273 135.978 -35.2117 -87.1615 48.508 232.814 PRESSAVG: 43699000 58.43 18.9665 -88.042 18.9665 -63.3063 26.9253 -88.042 26.9253 -14.8613 GPRESSAVG: 43699000 59.062 19.6138 -88.4563 18.9578 -63.1073 25.6837 -90.6856 27.1955 -15.9264 TIMING: 43699000 CPU: 48490.3, 0.00962583/step Wall: 48490.3, 0.00962583/step, 16.8479 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43699000 1878.3312 10309.7725 6908.2947 87.3885 -81328.8683 571.8527 0.0000 0.0000 24311.1116 -37262.1171 308.9488 -61573.2287 -37096.4046 309.8825 -96.6569 -58.8540 350470.4898 -6.5792 -6.6572 PRESSURE: 43699500 224.393 -202.754 -505.394 -202.754 261.133 239.923 -505.394 239.923 430.017 GPRESSURE: 43699500 382.195 -79.8406 -536.646 -157.214 265.647 195.784 -501.167 365.144 329.022 PRESSAVG: 43699500 13.0099 -34.3048 6.08436 -34.3048 -11.5783 -0.604716 6.08436 -0.604716 23.0142 GPRESSAVG: 43699500 13.2791 -33.4718 5.43494 -35.2972 -13.1372 -3.05073 7.71188 -1.18991 22.8731 TIMING: 43699500 CPU: 48495.1, 0.00960539/step Wall: 48495.1, 0.00960539/step, 16.8108 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43699500 1927.8957 10302.2019 6938.4943 85.9112 -81347.6240 601.6179 0.0000 0.0000 24396.9799 -37094.5232 310.0400 -61491.5031 -36913.0124 309.1923 305.1809 325.6213 350411.5913 8.1486 7.6717 WRITING COORDINATES TO DCD FILE AT STEP 43700000 WRITING COORDINATES TO RESTART FILE AT STEP 43700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43700000 58.2487 202.398 86.9049 202.398 -151.866 110.561 86.9049 110.561 -77.8605 GPRESSURE: 43700000 -30.0751 243.592 201.296 73.0213 -75.9662 34.8153 173.756 -37.6352 -25.533 PRESSAVG: 43700000 16.7445 -13.8906 11.7558 -13.8906 -11.0934 35.8935 11.7558 35.8935 -7.3954 GPRESSAVG: 43700000 16.5606 -15.1666 12.2619 -13.5766 -10.9361 34.9976 11.1041 37.1912 -6.18499 TIMING: 43700000 CPU: 48499.9, 0.00966205/step Wall: 48499.9, 0.00966205/step, 16.9086 hours remaining, 3945.199219 MB of memory 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 1876.5621 10392.4403 6908.8987 86.0494 -81432.9624 673.8536 0.0000 0.0000 24305.2050 -37189.9532 308.8737 -61495.1582 -37010.0912 309.9637 -57.1591 -43.8581 349924.5067 -0.5814 -0.1868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43700000 LDB: ============= START OF LOAD BALANCING ============== 48503.1 LDB: ============== END OF LOAD BALANCING =============== 48503.1 LDB: =============== DONE WITH MIGRATION ================ 48503.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48503.5 LDB: Largest compute 2463 load 0.045184 is 13.8% of average load 0.328403 LDB: Average compute 0.012412 is 3.8% of average load 0.328403 LDB: TIME 48503.5 LOAD: AVG 0.328403 MAX 0.356427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48503.5 LOAD: AVG 0.328403 MAX 0.356427 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48503.5 LOAD: AVG 0.328403 MAX 0.347337 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48503.5 LDB: =============== DONE WITH MIGRATION ================ 48503.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43700500 -256.833 -16.2705 199.216 -16.2705 -677.575 -197.601 199.216 -197.601 -842.33 GPRESSURE: 43700500 -194.685 -82.7955 122.399 18.1625 -587.612 -153.026 172.444 -9.56955 -909.48 PRESSAVG: 43700500 118.464 11.4864 63.2351 11.4864 -98.9285 -4.93854 63.2351 -4.93854 5.69194 GPRESSAVG: 43700500 118.722 8.61429 62.9285 8.7858 -98.9455 -5.06347 66.869 -4.73135 4.61417 TIMING: 43700500 CPU: 48504.8, 0.00969513/step Wall: 48504.8, 0.00969513/step, 16.9651 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43700500 1967.5518 10414.3262 6917.7951 84.1304 -81255.7602 382.3863 0.0000 0.0000 24351.6668 -37137.9036 309.4642 -61489.5704 -36955.4855 308.8391 -592.2457 -563.9257 350966.9124 8.4091 8.1303 PRESSURE: 43701000 225.207 -342.721 -174.894 -342.721 55.3961 242.023 -174.894 242.023 118.173 GPRESSURE: 43701000 211.064 -368.266 -136.909 -325.321 75.1912 207.071 -213.82 149.818 142.101 PRESSAVG: 43701000 56.0019 27.3242 36.9557 27.3242 -85.546 -12.0071 36.9557 -12.0071 31.016 GPRESSAVG: 43701000 56.5898 25.3487 37.5469 27.3836 -83.3197 -10.7822 36.9162 -11.5188 30.6453 TIMING: 43701000 CPU: 48509.6, 0.00959807/step Wall: 48509.6, 0.00959807/step, 16.794 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43701000 1917.2449 10490.5665 6932.5856 85.2648 -81572.6373 686.8748 0.0000 0.0000 24494.4635 -36965.6373 311.2788 -61460.1007 -36778.7799 310.2863 132.9252 142.7852 350906.1685 0.4906 1.3051 PRESSURE: 43701500 93.286 50.103 384.01 50.103 -24.5801 -180.86 384.01 -180.86 -442.846 GPRESSURE: 43701500 222.291 276.123 337.401 -150.978 5.67941 -129.894 185.608 -141.802 -513.846 PRESSAVG: 43701500 87.738 -7.85747 -9.11522 -7.85747 -86.6816 40.9873 -9.11522 40.9873 -23.8603 GPRESSAVG: 43701500 88.1654 -5.3647 -8.26291 -7.80097 -86.1352 42.437 -8.64014 40.2359 -24.0151 TIMING: 43701500 CPU: 48514.4, 0.00966143/step Wall: 48514.4, 0.00966143/step, 16.9035 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43701500 1903.7950 10428.8397 6892.0673 94.3835 -80905.0489 329.5595 0.0000 0.0000 24366.7752 -36889.6287 309.6561 -61256.4039 -36711.1596 311.1545 -124.7134 -95.2916 349070.3518 -7.6013 -7.3283 LDB: ============= START OF LOAD BALANCING ============== 48518.5 LDB: ============== END OF LOAD BALANCING =============== 48518.5 LDB: =============== DONE WITH MIGRATION ================ 48518.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48518.9 LDB: Largest compute 2503 load 0.040765 is 12.4% of average load 0.329498 LDB: Average compute 0.012466 is 3.8% of average load 0.329498 LDB: TIME 48518.9 LOAD: AVG 0.329498 MAX 0.362041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48518.9 LOAD: AVG 0.329498 MAX 0.362041 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48518.9 LOAD: AVG 0.329498 MAX 0.348866 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48518.9 LDB: =============== DONE WITH MIGRATION ================ 48518.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43702000 120.147 -205.688 216.086 -205.688 -327.253 145.557 216.086 145.557 -347.673 GPRESSURE: 43702000 181.833 -244.006 236.011 -63.6371 -345.603 127.738 117.494 80.6403 -298.881 PRESSAVG: 43702000 42.2332 12.7025 -31.674 12.7025 -74.7345 88.8328 -31.674 88.8328 14.2792 GPRESSAVG: 43702000 42.632 11.4553 -30.9179 12.7451 -75.0956 88.4276 -31.1816 88.1238 14.0489 TIMING: 43702000 CPU: 48519.2, 0.00965659/step Wall: 48519.2, 0.0096566/step, 16.8937 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43702000 1865.4160 10477.2427 6897.6973 110.4243 -81293.7221 692.6062 0.0000 0.0000 24380.9110 -36869.4246 309.8358 -61250.3357 -36697.0218 310.8754 -184.9264 -154.2171 350979.6418 -6.0740 -6.1382 PRESSURE: 43702500 -33.4052 65.6575 -24.715 65.6575 -203.075 -126.95 -24.715 -126.95 28.2002 GPRESSURE: 43702500 -66.8428 48.7718 99.8771 -119.988 -90.3023 31.4711 -187.776 -75.3581 -15.6078 PRESSAVG: 43702500 85.5614 -53.3885 27.6648 -53.3885 -80.6463 -18.5769 27.6648 -18.5769 4.42507 GPRESSAVG: 43702500 85.224 -52.3523 27.9875 -54.3873 -79.5036 -18.0859 26.3026 -19.095 2.74667 TIMING: 43702500 CPU: 48524.1, 0.00967787/step Wall: 48524.1, 0.00967787/step, 16.9296 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43702500 1914.2456 10326.0902 6909.4539 90.7997 -81337.4772 290.1161 0.0000 0.0000 24382.3315 -37424.4402 309.8538 -61806.7717 -37235.7141 309.9116 -69.4268 -57.5843 349439.3990 3.1134 2.8224 PRESSURE: 43703000 112.091 80.3371 165.702 80.3371 -78.7008 193.861 165.702 193.861 -50.3213 GPRESSURE: 43703000 109.096 34.9783 213.607 -17.0484 -34.7834 188.116 238.97 111.642 -64.4052 PRESSAVG: 43703000 2.00514 33.0202 38.3544 33.0202 -41.4218 71.0642 38.3544 71.0642 30.558 GPRESSAVG: 43703000 0.958287 33.2213 38.3352 31.97 -41.975 72.1133 39.15 71.2548 30.9832 TIMING: 43703000 CPU: 48528.9, 0.00970384/step Wall: 48528.9, 0.00970384/step, 16.9736 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43703000 1899.4518 10423.8595 6876.2842 94.8963 -81506.5358 567.6690 0.0000 0.0000 24644.4272 -36999.9480 313.1846 -61644.3752 -36813.0719 310.1310 -5.6438 3.3023 348811.6628 -2.9529 -3.3445 LDB: ============= START OF LOAD BALANCING ============== 48534 LDB: ============== END OF LOAD BALANCING =============== 48534 LDB: =============== DONE WITH MIGRATION ================ 48534 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48534.4 LDB: Largest compute 107 load 0.043453 is 13.2% of average load 0.330084 LDB: Average compute 0.012459 is 3.8% of average load 0.330084 LDB: TIME 48534.4 LOAD: AVG 0.330084 MAX 0.354182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48534.4 LOAD: AVG 0.330084 MAX 0.354182 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48534.4 LOAD: AVG 0.330084 MAX 0.34967 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48534.4 LDB: =============== DONE WITH MIGRATION ================ 48534.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43703500 52.0883 -99.9054 -21.3553 -99.9054 181.86 86.8864 -21.3553 86.8864 -482.384 GPRESSURE: 43703500 -28.0768 -78.8121 -144.012 -29.9428 339.546 87.2863 -68.0618 158.541 -471.345 PRESSAVG: 43703500 -8.42793 5.88525 -40.4904 5.88525 30.2396 29.5285 -40.4904 29.5285 -8.17571 GPRESSAVG: 43703500 -6.97947 8.09115 -40.1523 5.43856 29.5494 29.2829 -41.8548 30.4224 -9.70883 TIMING: 43703500 CPU: 48533.8, 0.0097215/step Wall: 48533.8, 0.0097215/step, 17.0032 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43703500 1903.1152 10462.6114 6946.9369 105.5123 -81533.9777 618.9172 0.0000 0.0000 24367.2794 -37129.6053 309.6626 -61496.8847 -36954.9688 309.8329 -82.8120 -53.2920 348619.5835 4.5453 4.2870 PRESSURE: 43704000 -591.27 -283.955 -217.011 -283.955 -106.493 24.1217 -217.011 24.1217 82.498 GPRESSURE: 43704000 -603.798 -57.9665 -223.435 -418.954 -19.0707 -70.7603 -155.546 162.746 91.3273 PRESSAVG: 43704000 75.6822 6.30838 9.21381 6.30838 -47.0296 32.281 9.21381 32.281 -2.20528 GPRESSAVG: 43704000 76.414 5.99743 9.35639 3.03404 -46.9772 35.0414 9.70398 31.276 -0.233437 TIMING: 43704000 CPU: 48538.6, 0.00964459/step Wall: 48538.6, 0.00964459/step, 16.8673 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43704000 1922.9061 10459.5734 6898.6415 92.6403 -81229.5483 527.7732 0.0000 0.0000 24224.4685 -37103.5452 307.8477 -61328.0137 -36924.7750 309.6245 -205.0884 -177.1806 350457.7180 8.8158 9.7345 PRESSURE: 43704500 -14.2214 240.62 -463.227 240.62 -87.3586 -408.58 -463.227 -408.58 -564.696 GPRESSURE: 43704500 -12.6399 140.627 -495.361 -2.91645 -93.0674 -381.261 -399.82 -323.211 -493.512 PRESSAVG: 43704500 12.4321 -2.49441 -27.2732 -2.49441 -53.368 0.25627 -27.2732 0.25627 16.8755 GPRESSAVG: 43704500 12.5986 -2.31646 -26.3089 -3.23861 -52.9963 -1.46418 -28.4727 1.43911 15.7369 TIMING: 43704500 CPU: 48543.4, 0.00970314/step Wall: 48543.4, 0.00970314/step, 16.9684 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43704500 1905.3660 10524.0191 6857.3184 83.4353 -81252.0844 468.4454 0.0000 0.0000 24590.4531 -36823.0470 312.4987 -61413.5002 -36646.1266 310.6932 -222.0920 -199.7397 350218.5903 -8.0201 -8.2203 LDB: ============= START OF LOAD BALANCING ============== 48549.5 LDB: ============== END OF LOAD BALANCING =============== 48549.5 LDB: =============== DONE WITH MIGRATION ================ 48549.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48549.9 LDB: Largest compute 2466 load 0.043080 is 13.0% of average load 0.330811 LDB: Average compute 0.012473 is 3.8% of average load 0.330811 LDB: TIME 48549.9 LOAD: AVG 0.330811 MAX 0.353431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48549.9 LOAD: AVG 0.330811 MAX 0.353431 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48549.9 LOAD: AVG 0.330811 MAX 0.34998 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48549.9 LDB: =============== DONE WITH MIGRATION ================ 48549.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43705000 45.3849 -0.0758103 -280.977 -0.0758103 -446.467 -116.769 -280.977 -116.769 -531.225 GPRESSURE: 43705000 30.6968 135.429 -232.987 -71.9027 -442.455 -62.727 -57.7184 71.5937 -524.75 PRESSAVG: 43705000 43.5447 -9.39754 13.681 -9.39754 -9.36266 -45.7476 13.681 -45.7476 29.1739 GPRESSAVG: 43705000 44.6653 -9.25323 15.7647 -9.6708 -8.90834 -45.2011 13.0789 -46.1314 29.5241 TIMING: 43705000 CPU: 48548.3, 0.00965638/step Wall: 48548.3, 0.00965638/step, 16.8852 hours remaining, 3945.199219 MB of memory 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 1866.3308 10569.0700 6861.7309 76.0900 -81270.0143 534.9841 0.0000 0.0000 24483.1135 -36878.6950 311.1346 -61361.8086 -36699.7673 311.5683 -310.7690 -312.1696 350257.8551 21.1186 21.7604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43705000 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: 43705500 -164.821 97.0341 243.188 97.0341 -299.567 -261.844 243.188 -261.844 396.231 GPRESSURE: 43705500 -198.158 119.574 204.041 -76.5296 -262.936 -212.323 369.978 -226.821 456.711 PRESSAVG: 43705500 1.33101 1.75567 55.8935 1.75567 -67.4687 -25.953 55.8935 -25.953 -10.025 GPRESSAVG: 43705500 -0.156156 1.62565 56.5894 0.711034 -66.1387 -25.7919 56.751 -25.1065 -9.21335 TIMING: 43705500 CPU: 48553.1, 0.00966543/step Wall: 48553.1, 0.00966543/step, 16.8997 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43705500 1885.7800 10375.2288 6891.7346 92.7411 -81151.6963 479.9028 0.0000 0.0000 24352.6237 -37073.6854 309.4763 -61426.3090 -36896.9178 310.9248 -22.7190 -1.4611 351691.4879 -25.3876 -25.1694 PRESSURE: 43706000 -50.2659 103.226 144.852 103.226 -244.31 -192.058 144.852 -192.058 -914.83 GPRESSURE: 43706000 40.0388 -84.922 106.233 76.377 -387.705 -150.983 123.987 -19.3983 -810.826 PRESSAVG: 43706000 -18.9532 17.0408 14.225 17.0408 30.2419 -21.6636 14.225 -21.6636 6.55235 GPRESSAVG: 43706000 -19.1986 16.1324 13.7244 17.8921 31.2346 -21.6715 15.5364 -21.644 5.61945 TIMING: 43706000 CPU: 48557.9, 0.00960849/step Wall: 48557.9, 0.00960849/step, 16.7988 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43706000 1943.7255 10411.7848 6888.4900 87.3104 -81426.7196 685.1232 0.0000 0.0000 24231.4224 -37178.8634 307.9361 -61410.2858 -37002.0316 310.2148 -403.1353 -386.1641 350083.2567 5.9470 5.8851 PRESSURE: 43706500 -396.074 97.3205 251.671 97.3205 -358.541 -162.502 251.671 -162.502 -184.579 GPRESSURE: 43706500 -211.45 54.1365 269.445 243.238 -290.824 -74.6808 368.062 -137.32 -349.916 PRESSAVG: 43706500 34.1566 56.4292 39.2869 56.4292 17.4102 17.6351 39.2869 17.6351 -8.72429 GPRESSAVG: 43706500 35.2493 55.2109 42.1263 56.2124 15.378 18.4551 38.4387 18.4457 -9.09251 TIMING: 43706500 CPU: 48562.7, 0.00960929/step Wall: 48562.7, 0.00960929/step, 16.7989 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43706500 1926.8599 10410.3362 6888.5748 93.3453 -81166.0416 412.8107 0.0000 0.0000 24285.7218 -37148.3928 308.6261 -61434.1146 -36967.8047 309.9914 -313.0645 -284.0637 350843.9032 14.2808 13.8449 LDB: ============= START OF LOAD BALANCING ============== 48564.9 LDB: ============== END OF LOAD BALANCING =============== 48564.9 LDB: =============== DONE WITH MIGRATION ================ 48564.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48565.3 LDB: Largest compute 2463 load 0.040795 is 12.4% of average load 0.329140 LDB: Average compute 0.012475 is 3.8% of average load 0.329140 LDB: TIME 48565.3 LOAD: AVG 0.32914 MAX 0.354125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48565.3 LOAD: AVG 0.32914 MAX 0.354125 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48565.3 LOAD: AVG 0.32914 MAX 0.348042 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48565.3 LDB: =============== DONE WITH MIGRATION ================ 48565.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43707000 260.942 -80.2977 -85.9227 -80.2977 -408.949 -27.1472 -85.9227 -27.1472 298.337 GPRESSURE: 43707000 345.476 -82.9622 -49.4933 36.456 -292.109 -144.148 -99.7286 -83.4024 175.225 PRESSAVG: 43707000 27.1705 -53.3379 -3.22125 -53.3379 -25.9052 -30.0907 -3.22125 -30.0907 -5.673 GPRESSAVG: 43707000 25.8827 -53.3504 -4.57866 -52.2687 -26.6874 -29.9428 -1.43514 -29.5504 -6.1486 TIMING: 43707000 CPU: 48567.6, 0.00966687/step Wall: 48567.6, 0.00966687/step, 16.8982 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43707000 1944.7810 10422.9345 6965.0444 89.7719 -81791.3171 744.3212 0.0000 0.0000 24557.1664 -37067.2977 312.0757 -61624.4641 -36894.7197 310.2953 50.1098 76.1976 349254.0075 -1.4692 -2.3178 PRESSURE: 43707500 -104.22 -86.7182 289.061 -86.7182 161.881 -221.88 289.061 -221.88 -238.638 GPRESSURE: 43707500 62.8365 102.462 255.503 69.1812 12.3072 -107.808 255.998 -198.696 -209.232 PRESSAVG: 43707500 -7.18795 -16.3333 -50.7849 -16.3333 -17.6106 -9.11667 -50.7849 -9.11667 6.55504 GPRESSAVG: 43707500 -6.98814 -16.6972 -50.2582 -17.7915 -18.5954 -7.68022 -50.3728 -10.1644 6.55634 TIMING: 43707500 CPU: 48572.4, 0.00965115/step Wall: 48572.4, 0.00965115/step, 16.8694 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43707500 1919.8635 10446.2500 6838.1098 83.6145 -81589.8816 596.5440 0.0000 0.0000 24314.4708 -37391.0291 308.9915 -61705.4999 -37218.2913 310.1558 -60.3259 -44.6962 348218.4779 -6.0812 -6.3424 PRESSURE: 43708000 -502.331 -253.881 193.223 -253.881 -26.6467 -22.0975 193.223 -22.0975 148.704 GPRESSURE: 43708000 -426.683 -277.225 181.949 -387.136 -100.42 -59.964 -0.0133362 43.453 227.595 PRESSAVG: 43708000 -0.179493 -30.2985 -10.7544 -30.2985 39.0151 -35.7239 -10.7544 -35.7239 6.06223 GPRESSAVG: 43708000 -2.75432 -29.5833 -12.6582 -30.5497 38.727 -37.1071 -12.1691 -34.9238 5.43407 TIMING: 43708000 CPU: 48577.2, 0.00961164/step Wall: 48577.2, 0.00961164/step, 16.799 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43708000 1927.3379 10462.5291 6893.5455 82.4328 -81607.3569 657.3932 0.0000 0.0000 24247.3188 -37336.7996 308.1381 -61584.1184 -37170.1319 309.3436 -126.7580 -99.8361 349538.6470 14.9659 13.8022 LDB: ============= START OF LOAD BALANCING ============== 48580.3 LDB: ============== END OF LOAD BALANCING =============== 48580.3 LDB: =============== DONE WITH MIGRATION ================ 48580.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48580.7 LDB: Largest compute 2466 load 0.041309 is 12.5% of average load 0.330499 LDB: Average compute 0.012469 is 3.8% of average load 0.330499 LDB: TIME 48580.7 LOAD: AVG 0.330499 MAX 0.366864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48580.7 LOAD: AVG 0.330499 MAX 0.366864 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48580.7 LOAD: AVG 0.330499 MAX 0.348859 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48580.7 LDB: =============== DONE WITH MIGRATION ================ 48580.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43708500 -239.938 327.774 81.6275 327.774 -319.895 -183.25 81.6275 -183.25 -404.688 GPRESSURE: 43708500 -215.21 371.693 -3.39905 231.764 -296.309 -152.6 125.988 -195.077 -365.517 PRESSAVG: 43708500 33.6113 31.0021 -21.3684 31.0021 -29.7146 -55.7784 -21.3684 -55.7784 8.7058 GPRESSAVG: 43708500 35.3295 33.8914 -19.5473 31.4419 -29.7973 -54.9219 -22.6543 -59.1185 9.71605 TIMING: 43708500 CPU: 48582, 0.00967403/step Wall: 48582, 0.00967403/step, 16.9067 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43708500 1915.9853 10344.8733 6846.2141 87.8965 -81732.9355 746.2558 0.0000 0.0000 24390.7082 -37401.0024 309.9603 -61791.7106 -37221.9652 309.6307 -321.5071 -292.3455 350368.4344 4.2008 5.0828 PRESSURE: 43709000 -481.698 -32.6966 -366.213 -32.6966 -284.164 220.481 -366.213 220.481 -330.201 GPRESSURE: 43709000 -520.627 -104.691 -302.657 -128.687 -107.737 252.224 -257.838 165.791 -380.413 PRESSAVG: 43709000 -5.98577 4.13944 10.2642 4.13944 -12.7487 49.2757 10.2642 49.2757 -28.3511 GPRESSAVG: 43709000 -6.34478 4.61953 8.83512 2.3221 -13.732 50.208 12.041 50.9236 -28.829 TIMING: 43709000 CPU: 48586.8, 0.00958536/step Wall: 48586.8, 0.00958536/step, 16.7504 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43709000 1958.5467 10274.7071 6817.1179 105.7647 -81207.0828 452.8195 0.0000 0.0000 24365.6670 -37232.4597 309.6421 -61598.1267 -37058.2863 308.6776 -365.3543 -336.2590 350850.2242 -15.6952 -16.3019 PRESSURE: 43709500 -30.2126 -96.5395 -6.67228 -96.5395 -273.913 -38.5104 -6.67228 -38.5104 -199.632 GPRESSURE: 43709500 -212.362 -162.908 35.5322 -181.613 -200.696 -82.1813 68.528 106.331 -115.108 PRESSAVG: 43709500 69.0114 33.6203 -13.2666 33.6203 -54.8738 48.5182 -13.2666 48.5182 13.4851 GPRESSAVG: 43709500 70.9583 35.3919 -14.0475 32.9679 -55.6805 47.9172 -11.7626 48.5556 11.8423 TIMING: 43709500 CPU: 48591.6, 0.00965688/step Wall: 48591.6, 0.00965688/step, 16.8741 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43709500 1910.4435 10519.6658 6871.5847 87.5934 -81317.5917 431.1047 0.0000 0.0000 24191.5245 -37305.6750 307.4290 -61497.1995 -37131.6759 309.7513 -167.9190 -176.0552 348067.7204 9.2076 9.0400 LDB: ============= START OF LOAD BALANCING ============== 48595.7 LDB: ============== END OF LOAD BALANCING =============== 48595.7 LDB: =============== DONE WITH MIGRATION ================ 48595.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48596.1 LDB: Largest compute 2463 load 0.044826 is 13.6% of average load 0.330095 LDB: Average compute 0.012480 is 3.8% of average load 0.330095 LDB: TIME 48596.1 LOAD: AVG 0.330095 MAX 0.351873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48596.1 LOAD: AVG 0.330095 MAX 0.351873 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48596.1 LOAD: AVG 0.330095 MAX 0.349408 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48596.1 LDB: =============== DONE WITH MIGRATION ================ 48596.1 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 91.723 182.861 102.285 182.861 -218.224 -199.843 102.285 -199.843 -19.6237 GPRESSURE: 43710000 85.7055 82.1013 152.24 182.844 -235.531 -202.339 49.9269 -118.075 111.018 PRESSAVG: 43710000 14.857 1.47371 5.77738 1.47371 -42.9952 0.137917 5.77738 0.137917 -6.95428 GPRESSAVG: 43710000 12.5496 0.204944 4.77546 2.87316 -43.1415 1.15177 6.9887 1.28597 -5.9576 TIMING: 43710000 CPU: 48596.5, 0.00962382/step Wall: 48596.5, 0.00962383/step, 16.815 hours remaining, 3945.199219 MB of memory 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 1940.6474 10500.2548 6870.8974 92.3499 -81345.0907 622.6090 0.0000 0.0000 24380.2254 -36938.1067 309.8271 -61318.3321 -36758.4450 310.2221 -48.7083 -12.9358 350662.8279 -11.6975 -12.1832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43710000 PRESSURE: 43710500 427.381 -56.4563 -49.5488 -56.4563 -36.1633 -162.818 -49.5488 -162.818 653.49 GPRESSURE: 43710500 387.893 4.91132 12.2806 -337.134 -87.9767 13.6267 -12.5527 -172.244 846.334 PRESSAVG: 43710500 23.8805 -11.0071 -2.28186 -11.0071 -55.9818 -70.0948 -2.28186 -70.0948 22.7761 GPRESSAVG: 43710500 23.6432 -8.89452 -2.82873 -12.2693 -54.5947 -67.6651 -4.2786 -70.9383 22.5917 TIMING: 43710500 CPU: 48601.3, 0.0096525/step Wall: 48601.3, 0.00965249/step, 16.8637 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43710500 1874.4865 10471.9167 6856.3708 80.1828 -81376.8205 626.5100 0.0000 0.0000 24279.4790 -37187.8748 308.5468 -61467.3538 -37004.4435 310.3583 348.2358 382.0835 349485.4669 -3.1084 -2.7866 PRESSURE: 43711000 340.27 14.8633 -50.2346 14.8633 -179.336 -250.69 -50.2346 -250.69 44.7726 GPRESSURE: 43711000 436.4 54.8743 8.23733 22.865 -141.733 -112.837 -118.313 -254.042 68.1351 PRESSAVG: 43711000 -6.73594 32.976 18.0196 32.976 -13.2925 -15.6977 18.0196 -15.6977 24.5691 GPRESSAVG: 43711000 -5.6458 32.2417 19.5155 32.1701 -14.3388 -15.6132 18.8206 -13.107 25.1716 TIMING: 43711000 CPU: 48606.1, 0.00959071/step Wall: 48606.1, 0.00959071/step, 16.7544 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43711000 1961.3068 10441.8007 6875.3880 100.2105 -81614.0385 652.3280 0.0000 0.0000 24414.4362 -37168.5683 310.2618 -61583.0045 -36992.0279 311.3028 68.5688 120.9339 349959.5364 1.5136 1.7290 LDB: ============= START OF LOAD BALANCING ============== 48611.2 LDB: ============== END OF LOAD BALANCING =============== 48611.2 LDB: =============== DONE WITH MIGRATION ================ 48611.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48611.5 LDB: Largest compute 2463 load 0.043765 is 13.3% of average load 0.329139 LDB: Average compute 0.012442 is 3.8% of average load 0.329139 LDB: TIME 48611.5 LOAD: AVG 0.329139 MAX 0.354783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48611.5 LOAD: AVG 0.329139 MAX 0.354783 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48611.5 LOAD: AVG 0.329139 MAX 0.348682 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48611.5 LDB: =============== DONE WITH MIGRATION ================ 48611.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43711500 -65.8586 427.133 -248.822 427.133 -60.5902 -230.672 -248.822 -230.672 -107.621 GPRESSURE: 43711500 24.193 337.073 -237.772 275.421 -25.2747 -183.42 -269.769 -390.658 -129.098 PRESSAVG: 43711500 -6.48936 26.195 -7.41442 26.195 76.5898 -63.7745 -7.41442 -63.7745 16.3396 GPRESSAVG: 43711500 -7.33469 25.9553 -7.16236 24.9633 75.9918 -63.6474 -6.03738 -63.0087 16.8209 TIMING: 43711500 CPU: 48610.9, 0.00964911/step Wall: 48610.9, 0.00964911/step, 16.8551 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43711500 1931.7058 10326.7813 6861.8422 94.0004 -81583.3280 649.4493 0.0000 0.0000 24519.7681 -37199.7810 311.6004 -61719.5491 -37010.4396 311.1739 -78.0233 -43.3932 350536.6265 28.8134 28.4926 PRESSURE: 43712000 -613.881 181.089 276.622 181.089 123.659 -157.485 276.622 -157.485 -241.179 GPRESSURE: 43712000 -581.377 158.047 267.818 198.173 7.70732 -211.448 174.686 -265.262 -119.666 PRESSAVG: 43712000 -27.9903 15.99 0.33813 15.99 -1.68503 20.8483 0.33813 20.8483 -15.7866 GPRESSAVG: 43712000 -27.5894 15.0493 0.0180545 18.1792 -1.76383 19.0067 -0.0190359 19.4676 -15.8978 TIMING: 43712000 CPU: 48615.7, 0.00966563/step Wall: 48615.7, 0.00966563/step, 16.8826 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43712000 1888.3548 10397.2557 6865.9226 77.4098 -81507.1574 489.2839 0.0000 0.0000 24419.7878 -37369.1428 310.3298 -61788.9306 -37191.8005 309.3144 -243.8004 -231.1117 351262.0215 -15.1540 -15.0837 PRESSURE: 43712500 467.739 339.758 171.349 339.758 0.974947 -276.576 171.349 -276.576 -352.278 GPRESSURE: 43712500 474.421 182.331 180.29 274.806 -41.5416 -251.346 83.5418 -377.115 -247.804 PRESSAVG: 43712500 -14.9278 50.0171 -28.2352 50.0171 11.9055 -14.2383 -28.2352 -14.2383 6.79838 GPRESSAVG: 43712500 -15.7601 51.4698 -29.0686 51.2025 11.7836 -11.7383 -26.3399 -13.7823 4.86151 TIMING: 43712500 CPU: 48620.5, 0.00963025/step Wall: 48620.5, 0.00963025/step, 16.8195 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43712500 1843.4363 10410.7286 6874.9591 89.5766 -81491.6236 603.4194 0.0000 0.0000 24289.0956 -37380.4081 308.6690 -61669.5036 -37205.6888 309.8351 38.8120 61.6918 348901.2647 1.2587 0.2950 LDB: ============= START OF LOAD BALANCING ============== 48626.6 LDB: ============== END OF LOAD BALANCING =============== 48626.6 LDB: =============== DONE WITH MIGRATION ================ 48626.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48627 LDB: Largest compute 77 load 0.040468 is 12.3% of average load 0.330121 LDB: Average compute 0.012481 is 3.8% of average load 0.330121 LDB: TIME 48627 LOAD: AVG 0.330121 MAX 0.361034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48627 LOAD: AVG 0.330121 MAX 0.361034 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48627 LOAD: AVG 0.330121 MAX 0.349275 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48627 LDB: =============== DONE WITH MIGRATION ================ 48627 Info: useSync: 1 useProxySync: 0 PRESSURE: 43713000 204.413 -60.044 466.4 -60.044 67.3766 103.292 466.4 103.292 -205.343 GPRESSURE: 43713000 77.311 -190.334 319.301 -136.718 317.528 171.818 389.393 57.5646 -220.279 PRESSAVG: 43713000 -21.1691 9.99254 66.6174 9.99254 14.5468 -12.4266 66.6174 -12.4266 12.4097 GPRESSAVG: 43713000 -21.5546 12.4933 67.982 9.34014 13.4907 -13.4741 66.3552 -11.1164 12.0368 TIMING: 43713000 CPU: 48625.4, 0.0096327/step Wall: 48625.4, 0.0096327/step, 16.8224 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43713000 1878.5729 10303.6466 6882.5050 85.6290 -81850.7599 869.0080 0.0000 0.0000 24450.5990 -37380.7994 310.7214 -61831.3984 -37207.3199 309.2109 22.1488 58.1866 349174.5522 1.9291 1.3243 PRESSURE: 43713500 -57.4284 -175.528 -140.791 -175.528 -42.7648 139.69 -140.791 139.69 -475.042 GPRESSURE: 43713500 -38.1813 -189.904 -55.2141 -74.3609 -96.09 214.854 -178.518 -4.24709 -464.665 PRESSAVG: 43713500 -47.3397 63.0072 38.0803 63.0072 10.4641 -30.3537 38.0803 -30.3537 -23.7965 GPRESSAVG: 43713500 -45.3425 61.7467 37.09 62.9724 10.7423 -28.7924 38.0413 -29.1349 -23.9543 TIMING: 43713500 CPU: 48630.2, 0.00964366/step Wall: 48630.2, 0.00964366/step, 16.8402 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43713500 1928.2474 10437.6628 6916.2247 86.0845 -81430.7970 694.0424 0.0000 0.0000 24247.7556 -37120.7795 308.1436 -61368.5351 -36946.1505 309.1166 -191.7450 -199.6454 350620.7336 -20.2240 -19.5182 PRESSURE: 43714000 -431.196 -16.6267 5.57559 -16.6267 265.334 123.653 5.57559 123.653 452.847 GPRESSURE: 43714000 -304.25 -87.7329 -140.215 15.8825 354.059 96.1101 75.917 106.907 281.993 PRESSAVG: 43714000 -16.6137 28.8453 -4.38688 28.8453 -1.0568 -2.17823 -4.38688 -2.17823 33.5743 GPRESSAVG: 43714000 -18.4816 29.9501 -4.11686 28.6224 -0.560091 -3.29006 -3.32431 -4.51899 33.1039 TIMING: 43714000 CPU: 48635, 0.00964447/step Wall: 48635, 0.00964446/step, 16.8403 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43714000 1919.9792 10471.6372 6917.3769 89.6018 -81540.9262 620.6636 0.0000 0.0000 24473.6392 -37048.0283 311.0142 -61521.6675 -36877.5888 310.7938 95.6616 110.6005 349563.7050 5.3013 4.6874 PRESSURE: 43714500 35.5102 163.259 348.919 163.259 387.896 84.9728 348.919 84.9728 110.348 GPRESSURE: 43714500 167.086 283.38 333.927 150.231 264.853 101.828 212.178 91.639 154.318 PRESSAVG: 43714500 -10.2669 39.8915 3.35546 39.8915 -23.7504 19.4681 3.35546 19.4681 -11.9796 GPRESSAVG: 43714500 -10.3052 38.8701 2.45538 41.6434 -22.8614 19.1905 5.51025 18.7608 -14.389 TIMING: 43714500 CPU: 48639.9, 0.00974335/step Wall: 48639.9, 0.00974335/step, 17.0116 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43714500 1928.5883 10321.0218 6850.0254 91.7733 -81372.3793 737.5132 0.0000 0.0000 24573.9028 -36869.5545 312.2884 -61443.4573 -36692.7265 311.2366 177.9181 195.4191 350681.0572 -15.3323 -15.8519 LDB: ============= START OF LOAD BALANCING ============== 48642.1 LDB: ============== END OF LOAD BALANCING =============== 48642.1 LDB: =============== DONE WITH MIGRATION ================ 48642.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48642.5 LDB: Largest compute 77 load 0.043952 is 13.4% of average load 0.328971 LDB: Average compute 0.012423 is 3.8% of average load 0.328971 LDB: TIME 48642.5 LOAD: AVG 0.328971 MAX 0.349848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48642.5 LOAD: AVG 0.328971 MAX 0.349848 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48642.5 LOAD: AVG 0.328971 MAX 0.345798 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48642.5 LDB: =============== DONE WITH MIGRATION ================ 48642.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43715000 WRITING COORDINATES TO RESTART FILE AT STEP 43715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43715000 -475.897 69.1161 -101.56 69.1161 603.967 -72.5941 -101.56 -72.5941 -313.809 GPRESSURE: 43715000 -516.527 27.3621 -135.554 -1.47228 480.778 71.5941 103.682 -49.2661 -143.526 PRESSAVG: 43715000 52.4216 18.1593 45.524 18.1593 -5.11668 -6.89649 45.524 -6.89649 35.4551 GPRESSAVG: 43715000 52.8377 18.0012 48.0165 19.2107 -5.00798 -5.36817 43.2607 -7.49542 36.1688 TIMING: 43715000 CPU: 48644.8, 0.00993839/step Wall: 48644.8, 0.00993839/step, 17.3508 hours remaining, 3945.199219 MB of memory 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 1917.1802 10358.8165 6881.4388 98.0472 -81200.4521 486.0287 0.0000 0.0000 24239.2593 -37219.6815 308.0357 -61458.9408 -37045.2327 310.9670 -61.9131 -59.7582 350404.4289 27.5867 27.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43715000 PRESSURE: 43715500 515.352 64.3645 -99.9363 64.3645 -22.0095 137.941 -99.9363 137.941 988.953 GPRESSURE: 43715500 472.309 54.7407 -97.4505 70.0964 37.1161 175.376 28.3692 72.8482 979.59 PRESSAVG: 43715500 -8.93957 -33.2075 78.3646 -33.2075 0.678275 -45.7718 78.3646 -45.7718 -18.2171 GPRESSAVG: 43715500 -8.59453 -33.1792 78.4006 -33.6086 0.837318 -46.7043 77.1436 -47.5355 -19.3888 TIMING: 43715500 CPU: 48649.7, 0.00964325/step Wall: 48649.7, 0.00964325/step, 16.8342 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43715500 1824.6343 10427.5409 6888.8464 100.2819 -81242.7740 481.5279 0.0000 0.0000 24457.9087 -37062.0339 310.8143 -61519.9426 -36884.1913 310.1758 494.0985 496.3384 349488.8218 -8.8261 -9.0487 PRESSURE: 43716000 -126.843 -94.8164 365.195 -94.8164 356.715 276.785 365.195 276.785 -176.707 GPRESSURE: 43716000 -102.173 -103.82 463.223 17.6775 438.534 217.472 421.519 312.105 -112.039 PRESSAVG: 43716000 4.31224 9.30245 5.74458 9.30245 -8.39889 -58.0245 5.74458 -58.0245 -0.600565 GPRESSAVG: 43716000 3.92633 9.33643 4.93152 10.4682 -9.42763 -56.9385 6.20609 -60.4283 0.527738 TIMING: 43716000 CPU: 48654.5, 0.00970953/step Wall: 48654.5, 0.00970953/step, 16.9485 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43716000 1827.1217 10232.2341 6888.1498 105.5261 -81194.6501 478.4496 0.0000 0.0000 24478.6659 -37184.5029 311.0781 -61663.1689 -37005.4087 310.2027 17.7218 74.7740 350682.8382 -1.5624 -1.6579 LDB: ============= START OF LOAD BALANCING ============== 48657.7 LDB: ============== END OF LOAD BALANCING =============== 48657.7 LDB: =============== DONE WITH MIGRATION ================ 48657.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48658.1 LDB: Largest compute 77 load 0.043338 is 13.1% of average load 0.330530 LDB: Average compute 0.012453 is 3.8% of average load 0.330530 LDB: TIME 48658.1 LOAD: AVG 0.33053 MAX 0.360201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48658.1 LOAD: AVG 0.33053 MAX 0.360201 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48658.1 LOAD: AVG 0.33053 MAX 0.349734 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48658.1 LDB: =============== DONE WITH MIGRATION ================ 48658.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43716500 288.355 -42.2438 178.84 -42.2438 -34.2949 440.497 178.84 440.497 -377.28 GPRESSURE: 43716500 424.417 18.6839 126.491 -120.529 7.1108 577.275 189.788 122.921 -501.087 PRESSAVG: 43716500 -7.98407 20.5818 36.515 20.5818 5.72367 -50.1939 36.515 -50.1939 -15.4934 GPRESSAVG: 43716500 -8.47616 20.4631 36.7881 21.0301 6.07807 -51.9231 37.1012 -48.5745 -15.372 TIMING: 43716500 CPU: 48659.4, 0.00971114/step Wall: 48659.4, 0.00971113/step, 16.95 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43716500 1910.9061 10452.7888 6876.4428 88.7322 -81326.8837 564.3673 0.0000 0.0000 24413.5588 -37020.0878 310.2507 -61433.6466 -36834.2169 309.9162 -41.0734 -23.1864 350111.8441 -5.9179 -5.9234 PRESSURE: 43717000 -369.643 211.499 65.0636 211.499 -475.073 224.614 65.0636 224.614 -169.574 GPRESSURE: 43717000 -374.435 109.683 123.045 138.784 -341.78 310.657 55.2795 341.227 -245.575 PRESSAVG: 43717000 -32.973 27.9954 22.4681 27.9954 19.2357 -34.4211 22.4681 -34.4211 -8.2374 GPRESSAVG: 43717000 -31.7324 27.1741 24.4059 27.0605 17.6681 -32.9543 20.5854 -34.2804 -6.80654 TIMING: 43717000 CPU: 48664.2, 0.00962197/step Wall: 48664.2, 0.00962197/step, 16.793 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43717000 1914.6208 10351.5564 6885.5576 73.2803 -81475.9863 610.5173 0.0000 0.0000 24659.7973 -36980.6568 313.3799 -61640.4540 -36799.6606 310.5531 -338.0966 -320.5967 350217.2250 -7.3249 -6.9569 PRESSURE: 43717500 -236.324 36.0035 -92.2391 36.0035 17.9608 -96.4275 -92.2391 -96.4275 -60.8314 GPRESSURE: 43717500 -116.466 -177.931 4.97705 -49.0389 108.13 -184.834 11.191 38.96 -171.688 PRESSAVG: 43717500 -29.9572 10.0833 -3.18821 10.0833 45.2117 -32.9583 -3.18821 -32.9583 0.542597 GPRESSAVG: 43717500 -30.1776 7.69054 -1.65738 9.97339 45.9826 -35.029 -2.55198 -31.9799 0.445578 TIMING: 43717500 CPU: 48669, 0.0096495/step Wall: 48669, 0.0096495/step, 16.8397 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43717500 1945.7136 10429.0243 6869.3114 92.0602 -81567.4329 605.3570 0.0000 0.0000 24525.0777 -37100.8888 311.6679 -61625.9665 -36927.9741 309.8467 -93.0647 -60.0082 348514.1591 5.2657 5.4169 LDB: ============= START OF LOAD BALANCING ============== 48673.1 LDB: ============== END OF LOAD BALANCING =============== 48673.1 LDB: =============== DONE WITH MIGRATION ================ 48673.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48673.5 LDB: Largest compute 77 load 0.044264 is 13.4% of average load 0.329336 LDB: Average compute 0.012474 is 3.8% of average load 0.329336 LDB: TIME 48673.5 LOAD: AVG 0.329336 MAX 0.352759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48673.5 LOAD: AVG 0.329336 MAX 0.352759 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48673.5 LOAD: AVG 0.329336 MAX 0.348753 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48673.5 LDB: =============== DONE WITH MIGRATION ================ 48673.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43718000 -183.214 -240.734 -95.1381 -240.734 -336.345 -485.199 -95.1381 -485.199 -216.903 GPRESSURE: 43718000 -227.302 -376.52 -278.834 -51.7732 -175.58 -465.227 -43.9094 -591.496 -266.243 PRESSAVG: 43718000 30.0218 -30.2659 25.6039 -30.2659 -28.733 -88.8464 25.6039 -88.8464 1.67824 GPRESSAVG: 43718000 30.1831 -29.8947 23.855 -29.3023 -27.4886 -88.2571 26.0864 -90.009 2.39961 TIMING: 43718000 CPU: 48673.8, 0.00962152/step Wall: 48673.8, 0.00962152/step, 16.7896 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43718000 1980.8154 10422.7173 6869.5451 105.7203 -81449.6230 541.2479 0.0000 0.0000 24319.6286 -37209.9485 309.0570 -61529.5771 -37032.8193 310.4695 -245.4872 -223.0417 350457.5398 0.9890 1.6980 PRESSURE: 43718500 83.6468 93.8729 368.992 93.8729 -209.164 43.7535 368.992 43.7535 -381.112 GPRESSURE: 43718500 142.088 47.7843 322.288 187.692 -65.9677 -69.475 304.542 25.7793 -480.354 PRESSAVG: 43718500 -2.45455 11.4852 34.8964 11.4852 3.0368 -28.5674 34.8964 -28.5674 -35.5409 GPRESSAVG: 43718500 -0.290093 12.6614 37.1923 10.4618 1.92876 -29.9037 34.6455 -27.4439 -37.153 TIMING: 43718500 CPU: 48678.6, 0.00961436/step Wall: 48678.6, 0.00961436/step, 16.7757 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43718500 1963.2823 10358.3277 6829.0428 96.4736 -81507.9375 616.3163 0.0000 0.0000 24422.3637 -37222.1312 310.3626 -61644.4949 -37040.0060 309.4528 -168.8764 -134.7446 350212.2347 -11.6529 -11.8381 PRESSURE: 43719000 -678.068 54.2395 261.617 54.2395 -7.4606 54.851 261.617 54.851 -659.938 GPRESSURE: 43719000 -562.319 -39.1127 256.941 -52.8313 34.5564 -16.9033 184.171 68.7472 -760.166 PRESSAVG: 43719000 -42.0869 35.5114 -9.39618 35.5114 -14.6779 3.14456 -9.39618 3.14456 2.58772 GPRESSAVG: 43719000 -42.527 34.5734 -8.29033 36.1185 -15.3525 2.9844 -10.6238 2.78524 3.86264 TIMING: 43719000 CPU: 48683.5, 0.0096362/step Wall: 48683.5, 0.0096362/step, 16.8125 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43719000 1940.8107 10437.5762 6857.0300 85.3103 -81477.7367 596.4344 0.0000 0.0000 24517.2985 -37043.2765 311.5690 -61560.5750 -36867.2841 309.3727 -448.4888 -429.3096 350631.5638 -18.0590 -18.0056 LDB: ============= START OF LOAD BALANCING ============== 48688.6 LDB: ============== END OF LOAD BALANCING =============== 48688.6 LDB: =============== DONE WITH MIGRATION ================ 48688.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48688.9 LDB: Largest compute 2466 load 0.044054 is 13.4% of average load 0.329383 LDB: Average compute 0.012439 is 3.8% of average load 0.329383 LDB: TIME 48688.9 LOAD: AVG 0.329383 MAX 0.348342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48688.9 LOAD: AVG 0.329383 MAX 0.348342 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48688.9 LOAD: AVG 0.329383 MAX 0.348342 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48688.9 LDB: =============== DONE WITH MIGRATION ================ 48688.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43719500 -616.225 472.107 -310.728 472.107 -138.669 -186.586 -310.728 -186.586 238.96 GPRESSURE: 43719500 -494.604 426.446 -458.406 330.562 -61.9896 -144.074 -128.588 -79.7887 135.36 PRESSAVG: 43719500 14.1985 30.8548 12.0266 30.8548 -51.5533 5.16831 12.0266 5.16831 -7.74289 GPRESSAVG: 43719500 13.1969 30.9968 11.2374 30.4815 -51.8009 5.09426 13.1294 5.00186 -7.08033 TIMING: 43719500 CPU: 48688.3, 0.00969256/step Wall: 48688.3, 0.00969256/step, 16.9095 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43719500 1958.9279 10472.8340 6876.2921 85.3769 -81383.5460 687.2370 0.0000 0.0000 24568.6951 -36734.1830 312.2222 -61302.8781 -36556.9983 311.2309 -171.9780 -140.4112 350906.0261 -15.0326 -15.2281 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 347.689 -405.629 157.374 -405.629 713.409 -291.831 157.374 -291.831 864.787 GPRESSURE: 43720000 369.417 -545.999 109.84 -322.623 692.859 -487.834 80.9516 -190.185 875.115 PRESSAVG: 43720000 -0.568825 28.5173 -56.6384 28.5173 3.11894 -66.8913 -56.6384 -66.8913 28.9284 GPRESSAVG: 43720000 -0.409911 28.2525 -54.8503 27.9202 3.27319 -65.2442 -57.5115 -65.9661 29.4453 TIMING: 43720000 CPU: 48693.1, 0.00969834/step Wall: 48693.1, 0.00969834/step, 16.9182 hours remaining, 3945.199219 MB of memory 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 1907.2352 10538.3035 6870.8265 87.5212 -81188.1502 522.1489 0.0000 0.0000 24535.8675 -36726.2475 311.8050 -61262.1150 -36544.5028 311.2066 641.9618 645.7970 350774.6697 10.4929 10.7695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43720000 PRESSURE: 43720500 -578.279 405.975 0.610316 405.975 93.5234 133.645 0.610316 133.645 189.519 GPRESSURE: 43720500 -508.307 465.416 -61.4229 222.336 55.5245 187.091 -51.0057 22.1046 193.898 PRESSAVG: 43720500 47.3363 32.6421 30.9082 32.6421 28.0326 -28.4514 30.9082 -28.4514 4.42073 GPRESSAVG: 43720500 47.905 33.8081 31.8373 31.2458 27.7176 -26.6819 32.0556 -26.493 4.67341 TIMING: 43720500 CPU: 48698, 0.00968026/step Wall: 48698, 0.00968026/step, 16.8853 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43720500 1878.1429 10475.3682 6857.9937 95.6752 -81311.4154 606.0219 0.0000 0.0000 24510.3913 -36887.8221 311.4812 -61398.2134 -36704.3275 311.7206 -98.4122 -86.2946 350842.4024 26.5965 26.7653 LDB: ============= START OF LOAD BALANCING ============== 48704 LDB: ============== END OF LOAD BALANCING =============== 48704 LDB: =============== DONE WITH MIGRATION ================ 48704 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48704.4 LDB: Largest compute 77 load 0.041246 is 12.5% of average load 0.330103 LDB: Average compute 0.012438 is 3.8% of average load 0.330103 LDB: TIME 48704.4 LOAD: AVG 0.330103 MAX 0.352384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48704.4 LOAD: AVG 0.330103 MAX 0.352384 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48704.4 LOAD: AVG 0.330103 MAX 0.349622 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48704.4 LDB: =============== DONE WITH MIGRATION ================ 48704.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43721000 200.551 -214.411 73.9816 -214.411 189.394 -208.407 73.9816 -208.407 178.848 GPRESSURE: 43721000 250.589 -182.851 -123.488 -35.8761 191.294 -143.957 -46.8251 -174.414 185.608 PRESSAVG: 43721000 -56.5283 29.8954 4.78069 29.8954 6.31683 -23.8023 4.78069 -23.8023 -9.65171 GPRESSAVG: 43721000 -56.5836 29.5256 4.69151 29.8294 5.5435 -24.3609 3.21287 -24.7379 -8.22132 TIMING: 43721000 CPU: 48702.8, 0.00969834/step Wall: 48702.8, 0.00969834/step, 16.9155 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43721000 1842.4232 10419.8217 6894.2651 82.1941 -81421.1027 677.9196 0.0000 0.0000 24537.9396 -36966.5394 311.8313 -61504.4790 -36780.4332 310.6880 189.5976 209.1638 350643.6418 -19.9544 -19.7538 PRESSURE: 43721500 -90.3246 272.005 -16.8772 272.005 424.858 -171.584 -16.8772 -171.584 485.925 GPRESSURE: 43721500 -136.24 394.655 -99.0466 245.088 445.763 -81.16 80.4022 -274.328 532.406 PRESSAVG: 43721500 -62.3407 24.5487 11.1907 24.5487 78.8064 3.64008 11.1907 3.64008 13.1953 GPRESSAVG: 43721500 -60.7561 23.4291 10.5717 24.3279 78.2463 2.03882 11.5381 1.56271 13.7115 TIMING: 43721500 CPU: 48707.6, 0.00960483/step Wall: 48707.6, 0.00960483/step, 16.7511 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43721500 1883.6262 10408.7299 6918.5336 96.7773 -81335.0297 590.1070 0.0000 0.0000 24659.9615 -36777.2940 313.3820 -61437.2556 -36595.3592 311.2992 273.4862 280.6433 350384.4161 9.8870 10.4006 PRESSURE: 43722000 -307.173 105.935 41.1153 105.935 -297.831 -165.006 41.1153 -165.006 -686.438 GPRESSURE: 43722000 -414.848 198.658 123.393 21.1709 -304.764 -173.7 -56.4559 54.0818 -532.734 PRESSAVG: 43722000 -32.1019 58.0322 41.2243 58.0322 39.1552 23.5462 41.2243 23.5462 4.54832 GPRESSAVG: 43722000 -31.237 58.3511 40.8695 55.9022 40.0688 23.779 39.4277 21.5333 4.63531 TIMING: 43722000 CPU: 48712.4, 0.00957938/step Wall: 48712.4, 0.00957938/step, 16.7054 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43722000 1948.2857 10506.0845 6876.9691 84.5417 -81133.2777 458.7206 0.0000 0.0000 24370.3591 -36888.3169 309.7017 -61258.6760 -36708.6119 311.3627 -430.4808 -417.4490 351237.3819 3.8672 4.4890 PRESSURE: 43722500 -199.873 203.23 32.2586 203.23 675.732 -125.684 32.2586 -125.684 189.784 GPRESSURE: 43722500 -29.8141 133.275 -120.286 145.9 632.366 -108.356 -92.184 29.0269 144.439 PRESSAVG: 43722500 -81.2165 37.2334 16.9802 37.2334 64.9717 -37.683 16.9802 -37.683 5.61398 GPRESSAVG: 43722500 -80.9018 37.1271 18.2493 38.2205 65.0242 -36.9499 16.3145 -34.5513 4.79719 TIMING: 43722500 CPU: 48717.2, 0.00952799/step Wall: 48717.2, 0.00952799/step, 16.6144 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43722500 1880.2176 10433.2106 6863.7979 90.8779 -81508.2920 640.5145 0.0000 0.0000 24530.2529 -37069.4206 311.7336 -61599.6735 -36892.8365 310.1139 221.8812 248.9970 351172.4974 -3.5436 -3.6935 LDB: ============= START OF LOAD BALANCING ============== 48719.4 LDB: ============== END OF LOAD BALANCING =============== 48719.4 LDB: =============== DONE WITH MIGRATION ================ 48719.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48719.8 LDB: Largest compute 77 load 0.043530 is 13.2% of average load 0.329204 LDB: Average compute 0.012421 is 3.8% of average load 0.329204 LDB: TIME 48719.8 LOAD: AVG 0.329204 MAX 0.360408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48719.8 LOAD: AVG 0.329204 MAX 0.360408 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48719.8 LOAD: AVG 0.329204 MAX 0.34877 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48719.8 LDB: =============== DONE WITH MIGRATION ================ 48719.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43723000 -350.208 249.614 139.306 249.614 77.6109 -184.775 139.306 -184.775 -650.357 GPRESSURE: 43723000 -449.608 196.359 110.636 187.569 -1.9514 24.7662 76.5623 -234.946 -355.291 PRESSAVG: 43723000 10.3717 6.96967 13.8956 6.96967 27.9968 -31.3039 13.8956 -31.3039 -4.14508 GPRESSAVG: 43723000 10.2942 5.11562 12.544 8.17158 24.44 -32.3392 14.0529 -32.4493 -3.24591 TIMING: 43723000 CPU: 48722, 0.0096101/step Wall: 48722, 0.0096101/step, 16.7563 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43723000 1895.4103 10334.5575 6856.3420 88.7845 -81362.9656 580.1647 0.0000 0.0000 24385.1999 -37222.5067 309.8903 -61607.7066 -37049.2051 310.5728 -307.6513 -268.9500 350812.3038 11.4078 10.4961 PRESSURE: 43723500 219.86 -82.8774 371.918 -82.8774 384.042 -86.4667 371.918 -86.4667 422.215 GPRESSURE: 43723500 281.412 -40.4775 159.746 -143.162 386.925 -42.9756 403.052 -0.265314 412.936 PRESSAVG: 43723500 -41.6756 5.11136 -18.6641 5.11136 41.1823 21.2931 -18.6641 21.2931 9.61598 GPRESSAVG: 43723500 -42.5725 5.73651 -18.7741 5.88024 42.9461 20.1517 -18.2494 22.5684 8.44323 TIMING: 43723500 CPU: 48726.8, 0.00958124/step Wall: 48726.8, 0.00958124/step, 16.7046 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43723500 1882.4059 10401.8884 6933.1394 85.4025 -81458.6206 667.8866 0.0000 0.0000 24488.1662 -36999.7316 311.1988 -61487.8978 -36822.5447 310.3855 342.0390 360.4243 350783.9580 3.0409 2.9389 PRESSURE: 43724000 25.1344 73.7931 -59.996 73.7931 209.544 -322.414 -59.996 -322.414 -353.011 GPRESSURE: 43724000 3.91976 98.9406 -31.2618 -16.1924 275.332 -207.686 59.1569 -195.178 -371.356 PRESSAVG: 43724000 -16.1753 14.0829 -16.0827 14.0829 1.65181 9.43404 -16.0827 9.43404 5.75035 GPRESSAVG: 43724000 -16.1209 14.7882 -15.5988 14.0802 1.58728 8.44719 -14.5018 8.80921 4.89549 TIMING: 43724000 CPU: 48731.5, 0.00946682/step Wall: 48731.5, 0.00946682/step, 16.5038 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43724000 1872.3467 10416.2861 6943.0852 85.1199 -81921.2795 762.7261 0.0000 0.0000 24575.1545 -37266.5610 312.3043 -61841.7155 -37078.0349 309.3419 -39.4440 -30.7013 349539.3173 -2.9244 -3.2127 LDB: ============= START OF LOAD BALANCING ============== 48734.7 LDB: ============== END OF LOAD BALANCING =============== 48734.7 LDB: =============== DONE WITH MIGRATION ================ 48734.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48735.1 LDB: Largest compute 2559 load 0.043186 is 13.0% of average load 0.331345 LDB: Average compute 0.012452 is 3.8% of average load 0.331345 LDB: TIME 48735.1 LOAD: AVG 0.331345 MAX 0.358522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48735.1 LOAD: AVG 0.331345 MAX 0.358522 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48735.1 LOAD: AVG 0.331345 MAX 0.350833 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48735.1 LDB: =============== DONE WITH MIGRATION ================ 48735.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43724500 -254.626 60.0593 46.4446 60.0593 113.549 145.008 46.4446 145.008 -241.41 GPRESSURE: 43724500 -409.797 99.5154 13.9478 79.9356 244.794 67.9725 150.889 -5.13709 -209.318 PRESSAVG: 43724500 -67.6255 -9.44393 -48.3719 -9.44393 -4.9175 -50.6689 -48.3719 -50.6689 -11.7543 GPRESSAVG: 43724500 -67.8434 -9.69931 -48.5729 -7.31213 -4.1105 -50.2245 -49.0447 -50.9445 -13.3132 TIMING: 43724500 CPU: 48736.4, 0.0096809/step Wall: 48736.4, 0.0096809/step, 16.8757 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43724500 1868.8809 10442.1302 6932.6015 83.7630 -81287.4036 759.7434 0.0000 0.0000 24350.6678 -36849.6168 309.4515 -61200.2846 -36672.5403 309.4196 -127.4957 -124.7735 350538.5957 -28.0991 -28.4224 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 -364.635 -21.9795 459.657 -21.9795 60.7195 89.1577 459.657 89.1577 132.248 GPRESSURE: 43725000 -330.477 -80.0851 460.257 104.237 76.027 107.885 332.426 103.731 132.016 PRESSAVG: 43725000 -6.86504 -10.7513 -38.7606 -10.7513 12.9464 10.3858 -38.7606 10.3858 0.864299 GPRESSAVG: 43725000 -6.90466 -13.0163 -39.4955 -11.4935 12.8304 8.52994 -39.2592 8.22399 0.778685 TIMING: 43725000 CPU: 48741.2, 0.00959381/step Wall: 48741.2, 0.00959381/step, 16.7225 hours remaining, 3945.199219 MB of memory 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 1959.6184 10332.4461 6924.2517 97.3124 -81143.9571 664.5357 0.0000 0.0000 24513.0222 -36652.7705 311.5147 -61165.7927 -36477.4688 311.5376 -57.2225 -40.8115 351247.0646 2.3152 2.2348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43725000 PRESSURE: 43725500 -555.525 399.77 -355.587 399.77 -644.491 -165.612 -355.587 -165.612 -291.83 GPRESSURE: 43725500 -370.101 267.274 -292.306 394.594 -569.456 -279.827 -451.003 -310.544 -489.639 PRESSAVG: 43725500 28.7542 27.9074 -40.3566 27.9074 -55.3474 20.3916 -40.3566 20.3916 -3.77612 GPRESSAVG: 43725500 29.4255 28.8545 -39.7309 26.4157 -54.4482 20.8421 -38.9139 21.2005 -5.09369 TIMING: 43725500 CPU: 48746, 0.00965547/step Wall: 48746, 0.00965547/step, 16.8287 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43725500 1877.1167 10382.6957 6846.3305 84.6219 -81168.3667 501.4320 0.0000 0.0000 24471.8484 -37004.3217 310.9914 -61476.1700 -36830.8666 310.6688 -497.2819 -476.3986 351856.0629 -10.1231 -10.0388 LDB: ============= START OF LOAD BALANCING ============== 48750.1 LDB: ============== END OF LOAD BALANCING =============== 48750.1 LDB: =============== DONE WITH MIGRATION ================ 48750.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48750.5 LDB: Largest compute 77 load 0.043272 is 13.1% of average load 0.329190 LDB: Average compute 0.012442 is 3.8% of average load 0.329190 LDB: TIME 48750.5 LOAD: AVG 0.32919 MAX 0.363054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48750.5 LOAD: AVG 0.32919 MAX 0.363054 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48750.5 LOAD: AVG 0.32919 MAX 0.348404 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48750.5 LDB: =============== DONE WITH MIGRATION ================ 48750.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43726000 79.8261 59.6478 -73.6677 59.6478 -257.207 -25.0416 -73.6677 -25.0416 1.05971 GPRESSURE: 43726000 104.391 -39.9075 35.7318 -25.7665 -123.633 -89.0782 -59.5553 183.505 -57.9494 PRESSAVG: 43726000 56.2187 43.9174 23.1884 43.9174 -45.938 50.2551 23.1884 50.2551 -0.575551 GPRESSAVG: 43726000 54.2176 42.4853 23.1329 45.6399 -46.053 49.4028 22.4401 51.8399 0.127792 TIMING: 43726000 CPU: 48750.8, 0.00963747/step Wall: 48750.8, 0.00963747/step, 16.796 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43726000 1847.1170 10374.6504 6906.0405 96.5359 -81031.8171 487.5572 0.0000 0.0000 24535.2792 -36784.6370 311.7975 -61319.9162 -36600.0617 310.6792 -58.7736 -25.7306 352336.8974 3.2350 2.7641 PRESSURE: 43726500 -2.98846 120.704 -18.719 120.704 241.436 195.482 -18.719 195.482 -16.3993 GPRESSURE: 43726500 24.6015 98.4586 219.957 64.5998 226.819 104.641 -9.11558 176.836 -15.3779 PRESSAVG: 43726500 -2.38716 26.6795 6.0111 26.6795 -16.8008 -99.9862 6.0111 -99.9862 3.21717 GPRESSAVG: 43726500 -2.04308 26.5164 7.89105 27.1589 -16.4703 -100.065 7.19301 -99.784 2.45625 TIMING: 43726500 CPU: 48755.6, 0.0096049/step Wall: 48755.6, 0.0096049/step, 16.7379 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43726500 1913.3377 10437.9917 6860.4756 84.6429 -81177.1921 497.9499 0.0000 0.0000 24481.0563 -36901.7380 311.1084 -61382.7943 -36731.7644 310.6290 74.0160 78.6807 350816.2865 -5.3236 -5.3524 PRESSURE: 43727000 393.131 420.698 -208.937 420.698 -500.081 89.4111 -208.937 89.4111 70.7689 GPRESSURE: 43727000 330.845 342.762 -76.3968 428.468 -367.25 53.2932 -27.8275 -60.2881 30.6132 PRESSAVG: 43727000 -4.16652 -21.1484 -0.28588 -21.1484 50.6764 -19.2542 -0.28588 -19.2542 -16.1668 GPRESSAVG: 43727000 -5.48525 -19.6605 -1.13724 -23.3229 51.2704 -18.3139 -0.582186 -20.7713 -15.1395 TIMING: 43727000 CPU: 48760.4, 0.00956683/step Wall: 48760.4, 0.00956683/step, 16.6702 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43727000 1923.2769 10453.0641 6974.5867 94.8747 -81165.9706 457.3108 0.0000 0.0000 24379.5275 -36883.3300 309.8182 -61262.8575 -36709.6685 310.5279 -12.0606 -1.9308 350406.4430 10.1144 10.2152 LDB: ============= START OF LOAD BALANCING ============== 48765.4 LDB: ============== END OF LOAD BALANCING =============== 48765.4 LDB: =============== DONE WITH MIGRATION ================ 48765.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48765.8 LDB: Largest compute 2465 load 0.043414 is 13.2% of average load 0.329252 LDB: Average compute 0.012456 is 3.8% of average load 0.329252 LDB: TIME 48765.8 LOAD: AVG 0.329252 MAX 0.357296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48765.8 LOAD: AVG 0.329252 MAX 0.357296 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48765.8 LOAD: AVG 0.329252 MAX 0.347854 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48765.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48765.8 PRESSURE: 43727500 -137.456 -228.864 149.785 -228.864 -183.801 -42.9764 149.785 -42.9764 -539.059 GPRESSURE: 43727500 -152.591 -260.094 130.156 -179.208 -100.425 -55.8188 129.835 18.6142 -482.671 PRESSAVG: 43727500 9.07633 -12.7859 15.7944 -12.7859 8.9817 -43.331 15.7944 -43.331 -0.12072 GPRESSAVG: 43727500 11.0128 -12.4084 16.2561 -12.411 9.78502 -43.9218 15.4435 -41.0849 -1.19055 TIMING: 43727500 CPU: 48765.2, 0.00958136/step Wall: 48765.2, 0.00958136/step, 16.6942 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43727500 1888.8653 10515.8044 6880.9963 86.1993 -81430.5420 617.6456 0.0000 0.0000 24379.4216 -37061.6094 309.8169 -61441.0310 -36876.1951 311.2724 -286.7722 -245.2291 350020.8756 5.9791 6.5358 PRESSURE: 43728000 326.124 26.9937 208.083 26.9937 71.5236 -71.2973 208.083 -71.2973 468.875 GPRESSURE: 43728000 344.27 139.269 59.4033 -33.1327 117.796 -273.144 132.028 -50.4971 499.968 PRESSAVG: 43728000 -41.8138 -27.6073 -17.5389 -27.6073 -32.9345 7.79321 -17.5389 7.79321 -15.5612 GPRESSAVG: 43728000 -42.4649 -28.1999 -17.1389 -27.2822 -31.6698 8.36847 -14.4698 6.62727 -14.3707 TIMING: 43728000 CPU: 48770, 0.00959059/step Wall: 48770, 0.00959059/step, 16.7089 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43728000 1887.5878 10447.7082 6878.7397 80.8388 -81334.5573 582.0120 0.0000 0.0000 24412.9433 -37044.7275 310.2429 -61457.6708 -36863.8031 310.2903 288.8410 320.6778 350757.4239 -30.1032 -29.5018 PRESSURE: 43728500 -725.588 188.984 -16.0396 188.984 -314.266 -320.638 -16.0396 -320.638 -78.5645 GPRESSURE: 43728500 -678.641 91.2151 46.1652 -37.2528 -238.133 -18.8816 29.3198 -288.256 -107.418 PRESSAVG: 43728500 35.0277 -18.27 -84.7221 -18.27 -7.58718 9.51911 -84.7221 9.51911 -7.17298 GPRESSAVG: 43728500 34.0207 -16.8584 -84.4636 -18.1804 -6.63789 10.2272 -85.86 9.24972 -6.5131 TIMING: 43728500 CPU: 48774.8, 0.00963592/step Wall: 48774.8, 0.00963592/step, 16.7866 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43728500 1933.3916 10296.9212 6894.7562 95.6321 -81342.0823 594.2023 0.0000 0.0000 24482.5216 -37044.6572 311.1271 -61527.1789 -36858.6774 310.7002 -372.8063 -341.3974 350841.1454 6.7559 6.9566 LDB: ============= START OF LOAD BALANCING ============== 48780.8 LDB: ============== END OF LOAD BALANCING =============== 48780.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48780.8 LDB: ============= START OF LOAD BALANCING ============== 48781.2 LDB: Largest compute 2560 load 0.042910 is 13.0% of average load 0.330796 LDB: Average compute 0.012514 is 3.8% of average load 0.330796 LDB: TIME 48781.2 LOAD: AVG 0.330796 MAX 0.364594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48781.2 LOAD: AVG 0.330796 MAX 0.364594 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48781.2 LOAD: AVG 0.330796 MAX 0.348699 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48781.2 LDB: =============== DONE WITH MIGRATION ================ 48781.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43729000 268.589 -184.344 155.214 -184.344 -294.131 -105.57 155.214 -105.57 -334.042 GPRESSURE: 43729000 203.505 29.2522 87.2606 -229.86 -118.222 -146.971 139.275 12.868 -282.762 PRESSAVG: 43729000 6.128 -49.4078 27.0835 -49.4078 12.5201 -2.73781 27.0835 -2.73781 15.5513 GPRESSAVG: 43729000 7.3526 -48.9185 26.0533 -49.355 12.3034 -2.94553 26.1097 -3.19063 14.7004 TIMING: 43729000 CPU: 48779.6, 0.0096211/step Wall: 48779.6, 0.0096211/step, 16.7594 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43729000 1875.8368 10463.2391 6915.3493 85.8779 -81211.0698 432.2010 0.0000 0.0000 24654.1769 -36784.3887 313.3085 -61438.5656 -36601.8247 311.2943 -119.8611 -65.8262 349546.7300 11.3998 11.4521 PRESSURE: 43729500 -221.611 46.0442 -198.658 46.0442 237.368 9.0095 -198.658 9.0095 380.549 GPRESSURE: 43729500 -140.956 -31.0059 -154.272 84.0155 192.998 9.3202 -55.5265 -44.7775 468.388 PRESSAVG: 43729500 35.3784 -25.4803 56.1577 -25.4803 -1.81616 36.1322 56.1577 36.1322 6.54276 GPRESSAVG: 43729500 36.2483 -26.041 54.7837 -25.3657 -2.90104 37.2232 55.6785 36.4115 6.11346 TIMING: 43729500 CPU: 48784.4, 0.00956591/step Wall: 48784.4, 0.00956591/step, 16.662 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43729500 1882.6806 10533.4128 6918.7539 85.6398 -81451.1193 623.5929 0.0000 0.0000 24486.7775 -36920.2617 311.1812 -61407.0392 -36747.6779 311.4210 132.1016 173.4771 348978.3770 13.3684 13.1536 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 93.3517 -95.0798 274.455 -95.0798 -252.307 27.9646 274.455 27.9646 -535.269 GPRESSURE: 43730000 59.4396 -69.1645 290.445 113.543 -256.288 -123.041 147.189 -54.8568 -471.596 PRESSAVG: 43730000 -14.1945 -11.9823 -32.6165 -11.9823 14.0648 16.051 -32.6165 16.051 20.0938 GPRESSAVG: 43730000 -17.1023 -11.4538 -32.2595 -10.109 14.3171 17.154 -33.3362 17.1756 21.3692 TIMING: 43730000 CPU: 48789.2, 0.00970497/step Wall: 48789.2, 0.00970497/step, 16.9028 hours remaining, 3945.199219 MB of memory 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 1889.5880 10462.7930 6908.1334 86.4661 -81252.5942 273.9338 0.0000 0.0000 24511.1235 -37120.5564 311.4905 -61631.6799 -36951.1586 309.5107 -231.4082 -222.8149 349169.7099 6.6547 6.1947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43730000 PRESSURE: 43730500 -305.99 11.5534 44.0052 11.5534 245.927 366.144 44.0052 366.144 151.34 GPRESSURE: 43730500 -183.624 -58.8027 121.277 68.65 147.237 357.271 -235.122 366.939 168.597 PRESSAVG: 43730500 38.5403 62.0774 -39.1628 62.0774 9.70965 -20.3764 -39.1628 -20.3764 -36.4407 GPRESSAVG: 43730500 39.4419 61.7357 -39.2704 62.7465 6.9318 -21.8988 -39.1077 -20.2876 -35.7864 TIMING: 43730500 CPU: 48794.1, 0.00969112/step Wall: 48794.1, 0.00969112/step, 16.8774 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43730500 1867.9570 10520.9556 6908.0063 89.6574 -81326.1487 625.3525 0.0000 0.0000 24416.8077 -36897.4122 310.2920 -61314.2199 -36720.4468 310.1441 30.4258 44.0700 349874.0494 3.9364 3.5291 LDB: ============= START OF LOAD BALANCING ============== 48796.3 LDB: ============== END OF LOAD BALANCING =============== 48796.3 LDB: =============== DONE WITH MIGRATION ================ 48796.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48796.7 LDB: Largest compute 77 load 0.042682 is 12.9% of average load 0.330566 LDB: Average compute 0.012480 is 3.8% of average load 0.330566 LDB: TIME 48796.7 LOAD: AVG 0.330566 MAX 0.351491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48796.7 LOAD: AVG 0.330566 MAX 0.351491 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48796.7 LOAD: AVG 0.330566 MAX 0.349204 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48796.7 LDB: =============== DONE WITH MIGRATION ================ 48796.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43731000 392.765 160.846 -226.442 160.846 271.874 -171.059 -226.442 -171.059 -76.4116 GPRESSURE: 43731000 361.991 144.047 -252.971 110.002 275.867 -97.535 -156.561 -168.821 -77.9929 PRESSAVG: 43731000 15.1834 -4.60874 -18.0146 -4.60874 -27.7384 -19.3373 -18.0146 -19.3373 9.49476 GPRESSAVG: 43731000 14.212 -4.59799 -18.0521 -5.38395 -27.0805 -19.4565 -17.6349 -17.4026 8.80669 TIMING: 43731000 CPU: 48798.9, 0.00959949/step Wall: 48798.9, 0.00959949/step, 16.7164 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43731000 1840.5305 10407.4508 6931.5286 82.6134 -81193.7485 579.2477 0.0000 0.0000 24464.9475 -36887.4299 310.9037 -61352.3774 -36699.8505 311.2338 196.0756 186.6215 350280.3356 -1.0201 -1.3539 PRESSURE: 43731500 169.452 89.293 -221.03 89.293 -135.691 105.524 -221.03 105.524 -133.212 GPRESSURE: 43731500 146.062 -95.3111 -110.859 155.03 31.8253 38.6853 -175.033 100.738 -225.867 PRESSAVG: 43731500 -21.1392 38.1229 2.33605 38.1229 34.6757 -66.5412 2.33605 -66.5412 -6.74649 GPRESSAVG: 43731500 -20.269 37.5412 2.31587 36.3065 34.603 -65.5961 3.98925 -66.8126 -5.4166 TIMING: 43731500 CPU: 48803.7, 0.00954728/step Wall: 48803.7, 0.00954728/step, 16.6242 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43731500 1980.9789 10401.8893 6844.0785 87.3179 -81280.2434 592.1077 0.0000 0.0000 24414.1927 -36959.6784 310.2587 -61373.8710 -36779.2034 310.1341 -33.1503 -15.9932 351397.4284 2.2633 2.9725 PRESSURE: 43732000 -333.734 3.27497 283.692 3.27497 -29.0875 14.3493 283.692 14.3493 57.7005 GPRESSURE: 43732000 -412.199 245.493 404.377 95.4016 -10.4906 11.8297 393.415 -135.615 76.9141 PRESSAVG: 43732000 -29.9269 28.2367 37.1931 28.2367 59.2315 27.4028 37.1931 27.4028 -1.96097 GPRESSAVG: 43732000 -30.6787 29.3144 36.1566 29.2446 60.377 26.0617 38.4912 25.4793 -2.58482 TIMING: 43732000 CPU: 48808.5, 0.00961342/step Wall: 48808.5, 0.00961342/step, 16.738 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43732000 1959.0335 10440.3574 6895.0323 96.2618 -81426.5028 698.2276 0.0000 0.0000 24289.4232 -37048.1670 308.6732 -61337.5902 -36876.4297 310.6496 -101.7070 -115.2586 350762.4651 9.1145 9.0378 LDB: ============= START OF LOAD BALANCING ============== 48811.6 LDB: ============== END OF LOAD BALANCING =============== 48811.6 LDB: =============== DONE WITH MIGRATION ================ 48811.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48812 LDB: Largest compute 78 load 0.042670 is 12.9% of average load 0.330054 LDB: Average compute 0.012446 is 3.8% of average load 0.330054 LDB: TIME 48812 LOAD: AVG 0.330054 MAX 0.356849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48812 LOAD: AVG 0.330054 MAX 0.356849 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48812 LOAD: AVG 0.330054 MAX 0.349367 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48812 LDB: =============== DONE WITH MIGRATION ================ 48812 Info: useSync: 1 useProxySync: 0 PRESSURE: 43732500 -720.004 -65.0164 343.521 -65.0164 -387.733 -154.511 343.521 -154.511 275.109 GPRESSURE: 43732500 -681.318 7.76646 252.406 -320.175 -372.055 -82.4607 260.391 -433.776 284.159 PRESSAVG: 43732500 67.2869 69.1795 0.625746 69.1795 -54.389 -42.1484 0.625746 -42.1484 -8.56294 GPRESSAVG: 43732500 66.6586 70.1304 0.55262 68.8551 -55.6068 -43.6073 -0.455178 -40.8402 -8.46454 TIMING: 43732500 CPU: 48813.3, 0.00967376/step Wall: 48813.3, 0.00967376/step, 16.8418 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43732500 1942.9423 10511.0470 6856.3067 82.5857 -81681.2396 692.8121 0.0000 0.0000 24387.4504 -37208.0954 309.9189 -61595.5458 -37024.9533 310.8934 -277.5426 -256.4044 350418.2420 1.4450 0.8624 PRESSURE: 43733000 -243.058 13.9475 4.11154 13.9475 -213.858 321.547 4.11154 321.547 474.286 GPRESSURE: 43733000 -300.755 124.166 -22.1627 23.0376 -194.839 316.332 -146.274 329.617 514.704 PRESSAVG: 43733000 -4.58703 27.5581 -37.1623 27.5581 53.6053 -48.4011 -37.1623 -48.4011 7.05873 GPRESSAVG: 43733000 -2.1742 27.5435 -37.5646 28.363 54.4776 -48.7826 -34.4209 -48.5653 6.42388 TIMING: 43733000 CPU: 48818.1, 0.00964092/step Wall: 48818.1, 0.00964092/step, 16.7832 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43733000 1965.5241 10514.3020 6851.6951 94.4584 -81218.5549 529.4964 0.0000 0.0000 24436.5181 -36826.5607 310.5425 -61263.0788 -36648.7418 310.5421 5.7899 6.3702 352354.2477 18.6923 19.5758 PRESSURE: 43733500 -653.693 122.237 11.7269 122.237 -720.992 -22.5462 11.7269 -22.5462 -26.6477 GPRESSURE: 43733500 -770.149 -2.4624 -42.2117 261.397 -561.343 8.82385 54.7145 -11.7442 -39.9081 PRESSAVG: 43733500 -37.2096 -8.26377 -43.5269 -8.26377 29.6875 -66.2765 -43.5269 -66.2765 -33.149 GPRESSAVG: 43733500 -38.1631 -8.06766 -42.3486 -8.94642 29.8154 -66.2891 -42.1654 -67.0908 -31.3726 TIMING: 43733500 CPU: 48822.9, 0.00960567/step Wall: 48822.9, 0.00960567/step, 16.7205 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43733500 1901.5387 10455.5225 6804.9601 91.0828 -81432.2181 518.3259 0.0000 0.0000 24715.4731 -36945.3150 314.0874 -61660.7881 -36753.6200 311.0812 -467.1110 -457.1334 350966.6022 -13.5570 -13.2401 LDB: ============= START OF LOAD BALANCING ============== 48827 LDB: ============== END OF LOAD BALANCING =============== 48827 LDB: =============== DONE WITH MIGRATION ================ 48827 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48827.4 LDB: Largest compute 78 load 0.042354 is 12.9% of average load 0.329075 LDB: Average compute 0.012437 is 3.8% of average load 0.329075 LDB: TIME 48827.4 LOAD: AVG 0.329075 MAX 0.35586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48827.4 LOAD: AVG 0.329075 MAX 0.35586 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48827.4 LOAD: AVG 0.329075 MAX 0.34845 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48827.4 LDB: =============== DONE WITH MIGRATION ================ 48827.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43734000 240.323 -1.26861 -201.255 -1.26861 -496.651 -231.223 -201.255 -231.223 197.1 GPRESSURE: 43734000 230.017 153.825 -142.877 6.82785 -461.678 -197.464 -182.197 -50.5828 202.643 PRESSAVG: 43734000 62.2802 9.49443 13.1745 9.49443 -19.1565 64.6491 13.1745 64.6491 17.7237 GPRESSAVG: 43734000 63.6719 10.0012 12.421 8.69278 -18.112 63.2221 14.3064 66.1056 16.0893 TIMING: 43734000 CPU: 48827.8, 0.00966413/step Wall: 48827.8, 0.00966413/step, 16.821 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43734000 1888.1068 10350.3035 6841.0174 86.9401 -81296.1374 614.2400 0.0000 0.0000 24488.2092 -37027.3204 311.1993 -61515.5296 -36846.1180 311.4026 -19.7425 -9.6726 350634.0042 20.2825 20.5497 PRESSURE: 43734500 368.819 196.96 500.107 196.96 -119.185 164.28 500.107 164.28 726.382 GPRESSURE: 43734500 511.648 117.459 337.153 228.897 -137.641 154.215 427.656 -41.4686 660.293 PRESSAVG: 43734500 16.1666 49.4077 -20.4698 49.4077 -3.41046 56.2867 -20.4698 56.2867 8.41541 GPRESSAVG: 43734500 15.6101 49.0227 -22.6556 50.3429 -4.00558 56.8284 -19.3673 55.7767 8.37186 TIMING: 43734500 CPU: 48832.6, 0.00963481/step Wall: 48832.6, 0.00963481/step, 16.7686 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43734500 1890.4268 10389.8634 6907.6591 82.5287 -81714.2038 887.9504 0.0000 0.0000 24388.3347 -37167.4407 309.9301 -61555.7754 -36984.6096 310.0689 325.3385 344.7666 349863.6390 7.0572 6.6588 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 -178.234 382.534 68.4751 382.534 60.6251 -4.51963 68.4751 -4.51963 104.97 GPRESSURE: 43735000 38.3909 335.127 99.7278 178.615 -24.0516 43.4425 32.7692 -181.402 20.7555 PRESSAVG: 43735000 71.0986 70.8232 -7.46712 70.8232 -77.3721 -39.4989 -7.46712 -39.4989 -3.69235 GPRESSAVG: 43735000 69.2936 69.5444 -8.16371 71.9995 -77.8448 -40.1798 -8.67545 -40.5396 -2.99284 TIMING: 43735000 CPU: 48837.4, 0.00968767/step Wall: 48837.4, 0.00968767/step, 16.8592 hours remaining, 3945.199219 MB of memory 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 1911.5978 10433.0315 6842.7810 90.5369 -81725.9744 857.4587 0.0000 0.0000 24550.7496 -37039.8189 311.9941 -61590.5685 -36860.2226 310.5183 -4.2133 11.6983 349848.6112 -3.3220 -3.8480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43735000 LDB: ============= START OF LOAD BALANCING ============== 48842.5 LDB: ============== END OF LOAD BALANCING =============== 48842.5 LDB: =============== DONE WITH MIGRATION ================ 48842.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48842.9 LDB: Largest compute 111 load 0.041205 is 12.5% of average load 0.328889 LDB: Average compute 0.012463 is 3.8% of average load 0.328889 LDB: TIME 48842.9 LOAD: AVG 0.328889 MAX 0.3557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48842.9 LOAD: AVG 0.328889 MAX 0.3557 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48842.9 LOAD: AVG 0.328889 MAX 0.347924 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48842.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48842.9 PRESSURE: 43735500 -424.848 350.628 31.0363 350.628 -337.83 -352.704 31.0363 -352.704 91.6086 GPRESSURE: 43735500 -540.844 43.2285 68.4245 450.825 -128.961 -293.234 35.1847 -119.867 68.9273 PRESSAVG: 43735500 50.1111 80.8464 -28.0041 80.8464 -37.5581 34.5874 -28.0041 34.5874 0.574478 GPRESSAVG: 43735500 50.9869 80.1463 -26.2419 79.0735 -34.9556 35.2306 -29.3895 33.6161 -0.218077 TIMING: 43735500 CPU: 48842.3, 0.00971954/step Wall: 48842.3, 0.00971954/step, 16.9134 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43735500 1914.3471 10366.1630 6894.9827 90.3163 -81386.0398 583.5515 0.0000 0.0000 24703.4769 -36833.2021 313.9350 -61536.6791 -36646.9888 311.2185 -223.6897 -200.2925 349432.1478 4.3758 5.2711 PRESSURE: 43736000 392.734 -11.6587 287.419 -11.6587 161.524 375.694 287.419 375.694 -35.7765 GPRESSURE: 43736000 378.868 -175.932 234.575 89.5137 68.2654 138.151 43.6524 477.329 77.7077 PRESSAVG: 43736000 70.392 3.46923 -12.6769 3.46923 -39.9533 9.40586 -12.6769 9.40586 30.1353 GPRESSAVG: 43736000 72.3734 3.7836 -15.6974 5.23407 -39.6431 8.99394 -12.2364 9.78938 30.181 TIMING: 43736000 CPU: 48847.1, 0.00963783/step Wall: 48847.1, 0.00963783/step, 16.7698 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43736000 1917.4092 10583.9632 6887.2597 99.1472 -81293.1519 575.4209 0.0000 0.0000 24573.3900 -36656.5617 312.2818 -61229.9517 -36485.8980 311.7383 172.8272 174.9469 349730.1273 20.1913 20.9704 PRESSURE: 43736500 124.448 -163.635 399.557 -163.635 122.908 33.0925 399.557 33.0925 -250.497 GPRESSURE: 43736500 184.831 -172.294 407.185 -190.979 52.2971 -53.1377 499.98 -90.887 -211.44 PRESSAVG: 43736500 49.9932 13.8319 65.9556 13.8319 -110.304 1.70632 65.9556 1.70632 -0.280724 GPRESSAVG: 43736500 48.9859 12.8012 67.1782 14.9508 -110.655 1.63488 66.6986 1.90615 -0.804609 TIMING: 43736500 CPU: 48851.9, 0.00963249/step Wall: 48851.9, 0.00963249/step, 16.7592 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43736500 1972.9278 10460.6627 6873.9268 99.9894 -81048.4974 480.7852 0.0000 0.0000 24429.3361 -36730.8694 310.4512 -61160.2055 -36558.1827 311.7990 -1.0469 8.5627 350229.2583 -20.1973 -20.8245 LDB: ============= START OF LOAD BALANCING ============== 48857.9 LDB: ============== END OF LOAD BALANCING =============== 48857.9 LDB: =============== DONE WITH MIGRATION ================ 48857.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48858.3 LDB: Largest compute 2466 load 0.044196 is 13.3% of average load 0.331317 LDB: Average compute 0.012508 is 3.8% of average load 0.331317 LDB: TIME 48858.3 LOAD: AVG 0.331317 MAX 0.351873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48858.3 LOAD: AVG 0.331317 MAX 0.351873 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48858.3 LOAD: AVG 0.331317 MAX 0.351039 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48858.3 LDB: =============== DONE WITH MIGRATION ================ 48858.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43737000 -9.48776 -242.409 -94.7776 -242.409 55.7202 185.152 -94.7776 185.152 -76.197 GPRESSURE: 43737000 -6.26616 -337.006 -37.7026 -301.951 157.967 127.347 -98.6052 139.206 -91.6404 PRESSAVG: 43737000 29.9982 9.08367 48.143 9.08367 -36.8162 50.0716 48.143 50.0716 20.4007 GPRESSAVG: 43737000 29.2129 10.8362 47.5777 8.53672 -37.1734 49.666 45.7598 51.7352 20.9304 TIMING: 43737000 CPU: 48856.7, 0.00965631/step Wall: 48856.7, 0.00965631/step, 16.7993 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43737000 1856.8765 10392.8671 6840.6552 86.7124 -81505.2310 684.2687 0.0000 0.0000 24383.4328 -37260.4183 309.8678 -61643.8511 -37083.8973 310.2789 -9.9882 20.0201 349014.1701 4.5276 4.3233 PRESSURE: 43737500 -347.599 -114.28 64.609 -114.28 -227.353 204.313 64.609 204.313 -921.365 GPRESSURE: 43737500 -336.181 -163.65 256.657 -220.374 -165.825 259.693 -225.601 102.354 -912.448 PRESSAVG: 43737500 43.9173 -23.2289 -25.818 -23.2289 44.874 88.0325 -25.818 88.0325 -15.924 GPRESSAVG: 43737500 43.0202 -23.6165 -25.1444 -21.2528 43.4296 87.3239 -25.1735 90.2786 -14.3087 TIMING: 43737500 CPU: 48861.5, 0.0096058/step Wall: 48861.5, 0.0096058/step, 16.7101 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43737500 1947.1408 10532.7161 6872.8516 92.7420 -81409.5320 431.8339 0.0000 0.0000 24508.9415 -37023.3061 311.4628 -61532.2476 -36837.1482 309.8470 -498.7726 -471.4848 348558.6016 24.2891 24.0470 PRESSURE: 43738000 -602.718 -243.195 -320.264 -243.195 681.565 -98.0176 -320.264 -98.0176 276.122 GPRESSURE: 43738000 -455.874 -312.657 -266.104 -63.2823 512.565 -35.4743 -190.862 -408.634 305.336 PRESSAVG: 43738000 -29.0803 -54.0212 20.9535 -54.0212 -18.2038 60.4373 20.9535 60.4373 -26.3283 GPRESSAVG: 43738000 -28.2403 -54.0198 18.9004 -53.1629 -17.0635 61.9279 20.8319 58.4272 -25.9418 TIMING: 43738000 CPU: 48866.4, 0.00969258/step Wall: 48866.4, 0.00969258/step, 16.8597 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43738000 1867.9563 10433.0999 6815.5283 100.8340 -81664.6929 838.7159 0.0000 0.0000 24447.6573 -37160.9013 310.6840 -61608.5586 -36984.6881 310.9968 118.3230 120.6757 349853.5842 -24.5375 -23.7485 PRESSURE: 43738500 -329.493 179.115 -263.685 179.115 53.964 -17.5351 -263.685 -17.5351 98.9032 GPRESSURE: 43738500 -214.101 272.31 -259.86 241.634 84.6013 -33.4603 -64.0229 68.7239 7.42779 PRESSAVG: 43738500 2.90175 -45.9694 -50.7883 -45.9694 -39.5797 38.6575 -50.7883 38.6575 7.76763 GPRESSAVG: 43738500 2.5872 -47.5658 -50.8261 -45.1634 -39.4262 38.8574 -51.9246 39.5345 8.39489 TIMING: 43738500 CPU: 48871.2, 0.00966809/step Wall: 48871.2, 0.00966809/step, 16.8158 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43738500 1963.7880 10313.6598 6873.1620 85.3910 -81271.1092 595.1408 0.0000 0.0000 24380.6809 -37059.2868 309.8329 -61439.9676 -36890.1300 309.9122 -58.8752 -40.6906 349493.2407 -9.6368 -9.4814 LDB: ============= START OF LOAD BALANCING ============== 48873.4 LDB: ============== END OF LOAD BALANCING =============== 48873.4 LDB: =============== DONE WITH MIGRATION ================ 48873.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48873.8 LDB: Largest compute 111 load 0.044532 is 13.5% of average load 0.330531 LDB: Average compute 0.012498 is 3.8% of average load 0.330531 LDB: TIME 48873.8 LOAD: AVG 0.330531 MAX 0.352317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48873.8 LOAD: AVG 0.330531 MAX 0.352317 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48873.8 LOAD: AVG 0.330531 MAX 0.349105 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48873.8 LDB: =============== DONE WITH MIGRATION ================ 48873.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43739000 -18.4252 328.736 -254.659 328.736 -37.4904 11.3427 -254.659 11.3427 -171.818 GPRESSURE: 43739000 68.3152 404.229 -111.979 243.615 15.5095 37.9661 -133.839 -169.227 -234.836 PRESSAVG: 43739000 26.6971 -23.6786 -16.5242 -23.6786 -42.9782 15.9988 -16.5242 15.9988 13.3269 GPRESSAVG: 43739000 28.1312 -23.1063 -17.2147 -23.6956 -42.3072 15.3077 -15.6952 13.6264 13.0689 TIMING: 43739000 CPU: 48876.1, 0.00970418/step Wall: 48876.1, 0.00970418/step, 16.8772 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43739000 1924.1801 10237.3448 6848.0667 84.8406 -81362.3460 633.5500 0.0000 0.0000 24583.0672 -37051.2965 312.4048 -61634.3637 -36872.9628 310.1542 -75.9113 -50.3371 350796.5888 -0.9848 -0.3690 PRESSURE: 43739500 -282.882 122.583 -91.1521 122.583 180.159 168.115 -91.1521 168.115 166.461 GPRESSURE: 43739500 -101.294 119.916 40.6167 -46.2445 156.226 238.036 43.2196 41.351 127.9 PRESSAVG: 43739500 -7.78634 -25.9668 2.46552 -25.9668 67.5361 19.1041 2.46552 19.1041 8.64691 GPRESSAVG: 43739500 -7.00333 -25.4307 2.44461 -26.721 66.5441 19.5893 1.358 20.349 8.04666 TIMING: 43739500 CPU: 48880.9, 0.00973536/step Wall: 48880.9, 0.00973536/step, 16.9301 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43739500 1906.8815 10543.9500 6850.3900 88.0486 -81095.5142 612.1356 0.0000 0.0000 24369.3564 -36724.7522 309.6890 -61094.1085 -36551.0742 311.0789 21.2463 60.9437 351262.1646 22.7989 22.5292 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 115.368 177.134 -573.996 177.134 -10.9503 -0.792321 -573.996 -0.792321 373.782 GPRESSURE: 43740000 202.994 -24.0563 -515.079 267.512 -14.6231 31.7186 -403.385 -42.4649 382.692 PRESSAVG: 43740000 1.49733 -36.3868 33.4538 -36.3868 13.5705 5.43633 33.4538 5.43633 37.6622 GPRESSAVG: 43740000 1.21305 -36.1558 33.5277 -37.3885 12.656 4.64586 33.0605 4.99546 38.122 TIMING: 43740000 CPU: 48885.8, 0.00969213/step Wall: 48885.8, 0.00969213/step, 16.8535 hours remaining, 3945.199219 MB of memory 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 1850.6625 10324.1712 6909.3664 93.7546 -80850.9325 461.3795 0.0000 0.0000 24319.1295 -36892.4689 309.0507 -61211.5984 -36714.6566 311.0379 159.4000 190.3543 351134.9685 17.5767 17.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43740000 LDB: ============= START OF LOAD BALANCING ============== 48889 LDB: ============== END OF LOAD BALANCING =============== 48889 LDB: =============== DONE WITH MIGRATION ================ 48889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48889.3 LDB: Largest compute 2504 load 0.040748 is 12.4% of average load 0.328336 LDB: Average compute 0.012456 is 3.8% of average load 0.328336 LDB: TIME 48889.3 LOAD: AVG 0.328336 MAX 0.354897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48889.3 LOAD: AVG 0.328336 MAX 0.354897 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48889.3 LOAD: AVG 0.328336 MAX 0.347769 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48889.3 LDB: =============== DONE WITH MIGRATION ================ 48889.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43740500 -1.98417 -396.509 137.929 -396.509 -270.418 122.457 137.929 122.457 52.4861 GPRESSURE: 43740500 79.316 -417.401 194.492 -240.626 -184.243 164.984 345.362 236.424 -12.7017 PRESSAVG: 43740500 37.4396 -72.0847 -49.3933 -72.0847 -62.7747 19.0597 -49.3933 19.0597 -21.533 GPRESSAVG: 43740500 39.3331 -71.0759 -49.9059 -68.7286 -61.822 20.5806 -48.6745 17.9164 -22.5584 TIMING: 43740500 CPU: 48890.6, 0.00970014/step Wall: 48890.6, 0.00970014/step, 16.8661 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43740500 1927.2637 10456.9215 6896.0235 79.1499 -81473.0884 802.8782 0.0000 0.0000 24387.6987 -36923.1530 309.9220 -61310.8517 -36761.4439 310.7707 -73.3053 -39.2095 351647.1867 -15.6227 -15.0158 PRESSURE: 43741000 -44.0826 -314.321 -8.79836 -314.321 -567.603 -79.9943 -8.79836 -79.9943 -566.171 GPRESSURE: 43741000 -102.615 -201.69 -136.214 -121.241 -645.226 -246.613 7.54472 -200.365 -322.549 PRESSAVG: 43741000 -18.3953 -63.5645 -24.6321 -63.5645 -1.7219 17.5582 -24.6321 17.5582 -16.7466 GPRESSAVG: 43741000 -17.9499 -63.4501 -25.1033 -65.2863 -1.88912 16.0265 -25.5394 18.6638 -14.6104 TIMING: 43741000 CPU: 48895.4, 0.00961489/step Wall: 48895.4, 0.00961489/step, 16.7166 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43741000 1902.8692 10509.5579 6828.2532 73.1495 -81380.5525 579.5011 0.0000 0.0000 24491.6295 -36995.5922 311.2428 -61487.2216 -36816.9804 310.6395 -392.6190 -356.7969 351473.8782 -12.2879 -11.4831 PRESSURE: 43741500 -340.623 -56.3831 -280.957 -56.3831 151.153 219.217 -280.957 219.217 -245.489 GPRESSURE: 43741500 -208.487 82.0608 -311.9 -101.603 41.8657 301.683 -155.518 181.49 -168.167 PRESSAVG: 43741500 -11.6622 -5.4391 9.571 -5.4391 -16.7229 21.8913 9.571 21.8913 5.75553 GPRESSAVG: 43741500 -11.0607 -7.1121 9.24242 -2.94245 -15.0742 22.8314 9.40901 20.4774 6.71096 TIMING: 43741500 CPU: 48900.3, 0.00965112/step Wall: 48900.3, 0.00965112/step, 16.7782 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43741500 1917.8902 10396.6508 6844.0324 87.3151 -81378.8240 715.6865 0.0000 0.0000 24467.0494 -36950.1996 310.9304 -61417.2490 -36783.5525 310.5719 -144.9863 -111.5960 350414.4338 -7.5432 -6.4747 LDB: ============= START OF LOAD BALANCING ============== 48904.4 LDB: ============== END OF LOAD BALANCING =============== 48904.4 LDB: =============== DONE WITH MIGRATION ================ 48904.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48904.8 LDB: Largest compute 78 load 0.042633 is 12.9% of average load 0.329882 LDB: Average compute 0.012431 is 3.8% of average load 0.329882 LDB: TIME 48904.8 LOAD: AVG 0.329882 MAX 0.351912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48904.8 LOAD: AVG 0.329882 MAX 0.351912 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48904.8 LOAD: AVG 0.329882 MAX 0.348634 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48904.8 LDB: =============== DONE WITH MIGRATION ================ 48904.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43742000 -84.3238 -39.2262 44.9872 -39.2262 805.379 -132.878 44.9872 -132.878 -46.2879 GPRESSURE: 43742000 -41.3009 -43.5058 138.277 -122.952 741.006 -32.5108 135.575 -107.744 -20.1213 PRESSAVG: 43742000 -32.7907 -39.2432 -17.4018 -39.2432 24.8632 22.2333 -17.4018 22.2333 -0.772731 GPRESSAVG: 43742000 -32.0903 -38.4479 -16.8974 -39.7718 23.6871 20.8703 -16.4682 22.4547 -1.2973 TIMING: 43742000 CPU: 48905.1, 0.00963028/step Wall: 48905.1, 0.00963028/step, 16.7406 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43742000 1900.3861 10460.4885 6821.4621 94.9860 -81551.6386 661.2820 0.0000 0.0000 24475.3566 -37137.6771 311.0360 -61613.0338 -36952.9262 311.4479 224.9225 226.5279 350029.0345 -2.9001 -3.2335 PRESSURE: 43742500 138.265 -169.047 -103.313 -169.047 -56.7423 -9.74587 -103.313 -9.74587 -149.293 GPRESSURE: 43742500 207.005 -152.727 -182.709 -114.656 -69.6884 -24.9506 -26.6372 -61.2896 -134.401 PRESSAVG: 43742500 -56.3742 -83.77 9.83923 -83.77 47.1185 25.6057 9.83923 25.6057 -37.9747 GPRESSAVG: 43742500 -56.0249 -82.8051 7.83584 -82.3836 48.9876 26.7141 10.7366 27.1271 -38.1643 TIMING: 43742500 CPU: 48909.9, 0.00964641/step Wall: 48909.9, 0.00964641/step, 16.7673 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43742500 1914.8823 10507.9736 6816.5126 97.9609 -81437.8960 623.6880 0.0000 0.0000 24262.8120 -37214.0667 308.3350 -61476.8786 -37039.4690 309.7567 -22.5902 0.9722 350600.7324 -15.7435 -15.0672 PRESSURE: 43743000 -147.792 -173.337 97.8594 -173.337 -267.418 -159.365 97.8594 -159.365 -212.931 GPRESSURE: 43743000 -76.7293 -84.2558 200.661 -187.359 -274.16 -55.9813 151.014 -309.423 -206.156 PRESSAVG: 43743000 -84.567 -11.231 -37.6834 -11.231 13.1564 80.6082 -37.6834 80.6082 -10.3902 GPRESSAVG: 43743000 -85.0174 -12.179 -37.7498 -12.5869 13.8439 79.5394 -38.8587 80.986 -11.8259 TIMING: 43743000 CPU: 48914.7, 0.00961874/step Wall: 48914.7, 0.00961874/step, 16.7179 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43743000 1854.3948 10406.9893 6769.0659 106.0701 -81466.3953 737.9802 0.0000 0.0000 24324.0028 -37267.8923 309.1126 -61591.8950 -37084.1680 309.7477 -209.3803 -185.6817 350678.9025 -27.2670 -27.6665 LDB: ============= START OF LOAD BALANCING ============== 48919.8 LDB: ============== END OF LOAD BALANCING =============== 48919.8 LDB: =============== DONE WITH MIGRATION ================ 48919.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48920.2 LDB: Largest compute 2466 load 0.040423 is 12.3% of average load 0.329606 LDB: Average compute 0.012508 is 3.8% of average load 0.329606 LDB: TIME 48920.2 LOAD: AVG 0.329606 MAX 0.356533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48920.2 LOAD: AVG 0.329606 MAX 0.356533 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48920.2 LOAD: AVG 0.329606 MAX 0.348493 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48920.2 LDB: =============== DONE WITH MIGRATION ================ 48920.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43743500 408.893 294.489 -24.8312 294.489 -47.0233 -92.1069 -24.8312 -92.1069 -315.14 GPRESSURE: 43743500 358.447 278.775 81.676 153.755 55.8933 -124.859 -144.311 -114.345 -293.898 PRESSAVG: 43743500 -9.96688 -0.980323 -1.40154 -0.980323 18.7656 8.29776 -1.40154 8.29776 12.7286 GPRESSAVG: 43743500 -10.9255 -0.547254 -0.602282 -2.32638 20.0734 8.90332 -0.58362 7.76667 11.7444 TIMING: 43743500 CPU: 48919.5, 0.00961978/step Wall: 48919.5, 0.00961978/step, 16.7184 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43743500 1962.3198 10332.6870 6764.8320 91.3576 -81218.6976 651.3358 0.0000 0.0000 24390.3203 -37025.8452 309.9554 -61416.1655 -36846.8986 309.9242 15.5767 40.1477 349621.9123 7.1758 6.9641 PRESSURE: 43744000 53.2847 359.832 31.3768 359.832 144.341 54.4887 31.3768 54.4887 108.333 GPRESSURE: 43744000 70.8972 228.367 181.102 198.636 67.9914 85.18 -181.363 147.314 159.821 PRESSAVG: 43744000 55.7545 46.0613 -11.8863 46.0613 -40.0889 54.622 -11.8863 54.622 -31.5942 GPRESSAVG: 43744000 56.0666 45.3298 -14.4654 46.4807 -40.6503 54.9288 -9.55573 53.0382 -29.315 TIMING: 43744000 CPU: 48924.3, 0.0095625/step Wall: 48924.3, 0.0095625/step, 16.6175 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43744000 1910.8342 10417.1783 6852.5447 94.6303 -81386.4018 655.7469 0.0000 0.0000 24382.4170 -37073.0504 309.8549 -61455.4674 -36896.5634 311.5675 101.9863 99.5698 350481.4378 -5.3095 -4.6329 PRESSURE: 43744500 120.532 -139.609 122.911 -139.609 -128.134 -82.9001 122.911 -82.9001 -784.08 GPRESSURE: 43744500 81.9068 -29.5963 135.178 -23.8483 -163.719 -33.0186 201.951 18.051 -661.023 PRESSAVG: 43744500 -21.583 38.1116 -30.361 38.1116 6.61801 80.3626 -30.361 80.3626 28.3036 GPRESSAVG: 43744500 -21.6957 38.3768 -30.391 38.5052 7.62786 79.6351 -30.8261 83.2376 28.0083 TIMING: 43744500 CPU: 48929.1, 0.00962869/step Wall: 48929.1, 0.00962869/step, 16.7312 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43744500 1943.1422 10463.8786 6874.8676 80.2532 -81009.1656 330.6158 0.0000 0.0000 24295.5385 -37020.8697 308.7509 -61316.4082 -36842.1796 311.1681 -263.8939 -247.6118 350480.1109 4.4462 4.6468 LDB: ============= START OF LOAD BALANCING ============== 48935.2 LDB: ============== END OF LOAD BALANCING =============== 48935.2 LDB: =============== DONE WITH MIGRATION ================ 48935.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48935.6 LDB: Largest compute 78 load 0.042453 is 12.9% of average load 0.330098 LDB: Average compute 0.012457 is 3.8% of average load 0.330098 LDB: TIME 48935.6 LOAD: AVG 0.330098 MAX 0.360837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48935.6 LOAD: AVG 0.330098 MAX 0.360837 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48935.6 LOAD: AVG 0.330098 MAX 0.349747 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48935.6 LDB: =============== DONE WITH MIGRATION ================ 48935.6 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 -336.507 77.7894 85.9723 77.7894 -395.517 28.3546 85.9723 28.3546 -13.7318 GPRESSURE: 43745000 -335.567 83.9523 92.117 158.949 -282.936 -69.7967 162.698 -167.792 -4.3946 PRESSAVG: 43745000 -8.15693 -30.3487 -4.68161 -30.3487 -18.7491 2.17456 -4.68161 2.17456 4.44489 GPRESSAVG: 43745000 -9.22177 -30.6156 -3.7243 -31.3485 -18.4047 0.927768 -6.87581 3.65539 5.27792 TIMING: 43745000 CPU: 48934, 0.00967659/step Wall: 48934, 0.00967659/step, 16.8131 hours remaining, 3945.199219 MB of memory 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 1939.5833 10329.8857 6844.8518 99.4260 -81383.7065 582.1715 0.0000 0.0000 24611.3455 -36976.4428 312.7642 -61587.7882 -36783.8386 310.7543 -248.5850 -207.6327 351229.4668 -7.4870 -7.4495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43745000 PRESSURE: 43745500 103.258 -325.418 9.41865 -325.418 -268.364 222.336 9.41865 222.336 -439.834 GPRESSURE: 43745500 59.4143 -419.271 17.8663 -505.029 -129.096 191.802 -67.4727 258.613 -476.71 PRESSAVG: 43745500 -84.2509 -33.0283 30.8809 -33.0283 37.8266 -2.35981 30.8809 -2.35981 9.47734 GPRESSAVG: 43745500 -82.95 -33.2671 28.6441 -32.2739 37.3022 -1.29936 33.1392 -2.04852 7.66018 TIMING: 43745500 CPU: 48938.8, 0.00960396/step Wall: 48938.8, 0.00960396/step, 16.6855 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43745500 1923.7820 10545.7945 6843.3912 85.7977 -81162.5249 597.1088 0.0000 0.0000 24372.5515 -36794.0992 309.7296 -61166.6506 -36627.0978 311.2253 -201.6468 -182.1304 351088.6945 -12.3157 -12.6625 PRESSURE: 43746000 -479.491 54.9197 332.567 54.9197 -753.709 141.568 332.567 141.568 22.6108 GPRESSURE: 43746000 -549.062 119.766 159.825 29.1849 -621.582 68.1437 281.071 58.3198 28.7223 PRESSAVG: 43746000 -5.87697 -46.9437 -49.8184 -46.9437 37.7598 29.724 -49.8184 29.724 1.21344 GPRESSAVG: 43746000 -5.88748 -46.5457 -50.2217 -45.5963 37.8631 28.8572 -48.5014 30.0849 3.05526 TIMING: 43746000 CPU: 48943.6, 0.00959412/step Wall: 48943.6, 0.00959412/step, 16.6671 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43746000 1946.0262 10660.9129 6809.9038 92.9002 -81287.1845 557.6995 0.0000 0.0000 24405.9815 -36813.7605 310.1544 -61219.7419 -36640.7525 312.1384 -403.5297 -380.6407 350421.9958 11.0321 11.6770 PRESSURE: 43746500 -525.873 -199.798 751.85 -199.798 -115.46 336.681 751.85 336.681 57.8681 GPRESSURE: 43746500 -537.094 -95.5617 596.619 -251.982 -35.5042 204.389 672.316 365.471 39.7881 PRESSAVG: 43746500 1.69762 -29.723 11.0098 -29.723 -14.4111 12.0305 11.0098 12.0305 -7.79327 GPRESSAVG: 43746500 -0.00790503 -28.9892 12.8881 -30.0174 -15.0492 12.7436 7.1003 12.3367 -6.19307 TIMING: 43746500 CPU: 48948.4, 0.0096504/step Wall: 48948.4, 0.0096504/step, 16.7636 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43746500 1933.8449 10304.1641 6799.6316 97.6563 -81628.4784 720.6285 0.0000 0.0000 24632.7947 -37139.7583 313.0368 -61772.5530 -36953.0131 310.8966 -194.4881 -177.6034 349842.2924 -6.8356 -7.0834 LDB: ============= START OF LOAD BALANCING ============== 48950.6 LDB: ============== END OF LOAD BALANCING =============== 48950.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48950.6 LDB: ============= START OF LOAD BALANCING ============== 48951 LDB: Largest compute 112 load 0.040756 is 12.4% of average load 0.329683 LDB: Average compute 0.012482 is 3.8% of average load 0.329683 LDB: TIME 48951 LOAD: AVG 0.329683 MAX 0.353777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48951 LOAD: AVG 0.329683 MAX 0.353777 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48951 LOAD: AVG 0.329683 MAX 0.34862 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48951 LDB: =============== DONE WITH MIGRATION ================ 48951 Info: useSync: 1 useProxySync: 0 PRESSURE: 43747000 -557.633 -62.7041 -140.621 -62.7041 -3.17604 108.759 -140.621 108.759 -108.681 GPRESSURE: 43747000 -511.62 -12.566 -139.743 -200.038 86.0298 -121.146 -194.993 189.448 -199.124 PRESSAVG: 43747000 46.1676 24.7373 8.62015 24.7373 12.8118 15.7711 8.62015 15.7711 17.9653 GPRESSAVG: 43747000 47.0239 22.9259 7.10688 26.6311 10.7356 17.0145 9.40802 15.0496 19.0502 TIMING: 43747000 CPU: 48953.2, 0.00966321/step Wall: 48953.2, 0.00966321/step, 16.7845 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43747000 1910.6056 10490.1248 6863.3061 82.0932 -81547.2935 604.7508 0.0000 0.0000 24481.1006 -37115.3123 311.1090 -61596.4129 -36940.4221 310.5001 -223.1634 -208.2382 349083.0308 25.6482 25.6032 PRESSURE: 43747500 279.78 162.605 -9.90316 162.605 600.619 -74.7746 -9.90316 -74.7746 -248.409 GPRESSURE: 43747500 282.124 -48.479 -25.9216 147.303 584.045 -62.5641 -43.9775 -93.7537 -168.725 PRESSAVG: 43747500 16.2092 51.7252 12.5813 51.7252 33.7883 -35.814 12.5813 -35.814 6.26661 GPRESSAVG: 43747500 15.3287 51.2395 11.5085 51.4407 34.1785 -36.8322 13.6075 -35.3913 5.84432 TIMING: 43747500 CPU: 48958.1, 0.0096703/step Wall: 48958.1, 0.0096703/step, 16.7954 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43747500 1865.2385 10289.6963 6831.7757 83.1709 -81630.8776 626.4876 0.0000 0.0000 24567.5654 -37366.9432 312.2078 -61934.5086 -37182.6167 310.9534 210.6635 232.4814 349084.0566 18.7547 18.4505 PRESSURE: 43748000 335.107 89.0047 -77.3527 89.0047 145.646 -12.8982 -77.3527 -12.8982 -17.7123 GPRESSURE: 43748000 324.261 72.4173 55.6492 186.738 172.388 39.4977 -169.934 32.7763 -30.0698 PRESSAVG: 43748000 -5.22095 20.0258 -90.0026 20.0258 43.2049 48.3133 -90.0026 48.3133 1.48604 GPRESSAVG: 43748000 -5.29803 20.3685 -90.1717 22.3549 42.7632 49.7457 -91.5662 47.1578 2.64607 TIMING: 43748000 CPU: 48962.9, 0.00971019/step Wall: 48962.9, 0.00971019/step, 16.8634 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43748000 1970.5572 10390.8683 6819.7655 84.0178 -81638.5549 711.6774 0.0000 0.0000 24458.4798 -37203.1889 310.8215 -61661.6687 -37019.9807 310.0201 154.3468 155.5266 349746.0207 13.1567 13.3704 LDB: ============= START OF LOAD BALANCING ============== 48966.1 LDB: ============== END OF LOAD BALANCING =============== 48966.1 LDB: =============== DONE WITH MIGRATION ================ 48966.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48966.5 LDB: Largest compute 116 load 0.039590 is 12.0% of average load 0.330949 LDB: Average compute 0.012505 is 3.8% of average load 0.330949 LDB: TIME 48966.5 LOAD: AVG 0.330949 MAX 0.367394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48966.5 LOAD: AVG 0.330949 MAX 0.367394 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48966.5 LOAD: AVG 0.330949 MAX 0.35058 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48966.5 LDB: =============== DONE WITH MIGRATION ================ 48966.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43748500 -134.963 373.176 192.393 373.176 -284.928 -108.745 192.393 -108.745 237.312 GPRESSURE: 43748500 -31.5115 250.351 238.608 239.095 -241.019 -280.803 207.062 -152.889 215.056 PRESSAVG: 43748500 -1.00707 52.1314 -48.7991 52.1314 -38.37 -17.3139 -48.7991 -17.3139 -7.65674 GPRESSAVG: 43748500 0.690907 49.712 -49.9923 51.3938 -36.7071 -18.1212 -48.0087 -19.7611 -7.62511 TIMING: 43748500 CPU: 48967.8, 0.0097292/step Wall: 48967.8, 0.0097292/step, 16.895 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43748500 1898.0862 10394.5292 6841.1091 85.3351 -81561.5829 674.0499 0.0000 0.0000 24534.9248 -37133.5486 311.7930 -61668.4734 -36953.8630 310.7416 -60.8596 -19.1581 349700.0117 -15.6779 -14.5471 PRESSURE: 43749000 821.346 -9.98285 -254.799 -9.98285 548.88 -166.283 -254.799 -166.283 -165.351 GPRESSURE: 43749000 831.668 125.572 -149.894 68.3803 667.12 -102.755 -242.295 -242.6 -247.13 PRESSAVG: 43749000 4.85482 34.0231 -15.5885 34.0231 -17.6702 6.22605 -15.5885 6.22605 -13.3325 GPRESSAVG: 43749000 4.70884 37.0082 -14.1743 32.2776 -16.4585 6.7967 -16.2839 6.65041 -15.0293 TIMING: 43749000 CPU: 48972.6, 0.00968273/step Wall: 48972.6, 0.00968273/step, 16.813 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43749000 1972.6230 10414.1599 6797.7858 87.2533 -81817.8407 967.9933 0.0000 0.0000 24491.5818 -37086.4437 311.2422 -61578.0255 -36915.8520 309.9038 401.6251 417.2196 350014.8544 -8.7160 -8.9263 PRESSURE: 43749500 247.804 122.215 519.628 122.215 150.568 116.064 519.628 116.064 232.202 GPRESSURE: 43749500 350.042 15.6698 759.081 2.81013 175.925 -34.2062 343.168 -64.9599 155.886 PRESSAVG: 43749500 -18.0473 -42.8956 16.8171 -42.8956 -25.8931 3.88063 16.8171 3.88063 1.08518 GPRESSAVG: 43749500 -16.6539 -44.2684 16.7124 -43.5959 -25.8815 3.08085 17.7218 5.45274 1.04675 TIMING: 43749500 CPU: 48977.4, 0.00960929/step Wall: 48977.4, 0.00960929/step, 16.6841 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43749500 1884.4762 10555.0433 6811.9464 83.9125 -81502.7995 717.7194 0.0000 0.0000 24337.7708 -37111.9308 309.2876 -61449.7016 -36941.2405 310.1644 210.1911 227.2846 351310.5978 -14.2851 -13.8296 LDB: ============= START OF LOAD BALANCING ============== 48981.6 LDB: ============== END OF LOAD BALANCING =============== 48981.6 LDB: =============== DONE WITH MIGRATION ================ 48981.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48981.9 LDB: Largest compute 2557 load 0.041418 is 12.5% of average load 0.330291 LDB: Average compute 0.012473 is 3.8% of average load 0.330291 LDB: TIME 48981.9 LOAD: AVG 0.330291 MAX 0.356589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48981.9 LOAD: AVG 0.330291 MAX 0.356589 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48981.9 LOAD: AVG 0.330291 MAX 0.349666 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48982 LDB: =============== DONE WITH MIGRATION ================ 48982 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 -132.964 185.547 136.793 185.547 156.618 -279.783 136.793 -279.783 387.568 GPRESSURE: 43750000 -132.887 92.1515 148.28 120.678 233.423 -387.011 305.205 -54.7488 440.447 PRESSAVG: 43750000 -20.1449 -17.8663 16.8575 -17.8663 56.8826 -45.192 16.8575 -45.192 -14.4732 GPRESSAVG: 43750000 -21.1572 -16.1157 14.8852 -16.578 56.6737 -45.3955 18.7704 -46.565 -13.7895 TIMING: 43750000 CPU: 48982.3, 0.00976093/step Wall: 48982.3, 0.00976093/step, 16.9461 hours remaining, 3945.199219 MB of memory 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 1920.9599 10408.2171 6820.6400 96.5404 -81324.8352 603.6487 0.0000 0.0000 24654.7244 -36820.1048 313.3154 -61474.8292 -36636.2258 311.3155 137.0742 180.3275 348890.9114 7.4215 7.2424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43750000 PRESSURE: 43750500 -27.4991 -248.295 -262.874 -248.295 387.763 -25.7343 -262.874 -25.7343 120.836 GPRESSURE: 43750500 31.6295 -136.418 -351.017 34.2859 318.75 -88.7388 -274.37 -58.8415 163.548 PRESSAVG: 43750500 32.175 -74.0769 32.9166 -74.0769 4.90272 10.2755 32.9166 10.2755 3.93586 GPRESSAVG: 43750500 31.0662 -74.9647 34.2379 -74.4599 4.04796 10.7896 33.7904 9.02507 4.984 TIMING: 43750500 CPU: 48987.2, 0.00970333/step Wall: 48987.2, 0.00970333/step, 16.8447 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43750500 1919.0513 10502.9829 6819.9675 83.2246 -81688.8737 899.9975 0.0000 0.0000 24566.8720 -36896.7778 312.1990 -61463.6499 -36709.9206 311.8481 160.3666 171.3093 348671.7667 13.6712 13.3661 PRESSURE: 43751000 27.9718 -288.731 29.5534 -288.731 -453.328 55.793 29.5534 55.793 175.96 GPRESSURE: 43751000 33.7626 -162.713 -268.953 -216.614 -425.155 129.48 113.139 -36.8977 156.832 PRESSAVG: 43751000 55.1786 -23.0901 -7.84352 -23.0901 -18.5148 -12.2598 -7.84352 -12.2598 5.19072 GPRESSAVG: 43751000 53.9824 -22.8554 -6.99141 -24.7341 -19.205 -10.9008 -5.61294 -12.9225 5.91335 TIMING: 43751000 CPU: 48992, 0.00963677/step Wall: 48992, 0.00963678/step, 16.7278 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43751000 1942.7186 10434.2262 6931.6447 66.3512 -81324.1069 648.3739 0.0000 0.0000 24295.1948 -37005.5975 308.7465 -61300.7924 -36828.4424 311.9409 -83.1322 -78.1868 349110.8987 13.9515 13.5636 LDB: ============= START OF LOAD BALANCING ============== 48997 LDB: ============== END OF LOAD BALANCING =============== 48997 LDB: =============== DONE WITH MIGRATION ================ 48997.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48997.4 LDB: Largest compute 2465 load 0.044002 is 13.4% of average load 0.329493 LDB: Average compute 0.012461 is 3.8% of average load 0.329493 LDB: TIME 48997.4 LOAD: AVG 0.329493 MAX 0.360318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 48997.4 LOAD: AVG 0.329493 MAX 0.360318 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 48997.4 LOAD: AVG 0.329493 MAX 0.34832 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 48997.4 LDB: =============== DONE WITH MIGRATION ================ 48997.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43751500 -183.299 -124.327 61.6159 -124.327 176.361 -87.4408 61.6159 -87.4408 103.703 GPRESSURE: 43751500 -182.281 -106.318 19.7206 -188.143 136.311 -199.443 -52.467 -63.5864 156.141 PRESSAVG: 43751500 36.5068 -8.98523 -50.2893 -8.98523 -42.5474 -63.8612 -50.2893 -63.8612 -3.29911 GPRESSAVG: 43751500 35.1129 -8.79185 -50.2515 -7.60357 -44.8813 -65.3041 -49.1041 -61.8489 -4.31896 TIMING: 43751500 CPU: 48996.8, 0.00965199/step Wall: 48996.8, 0.00965199/step, 16.7529 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43751500 1851.7113 10472.7022 6825.2079 78.9432 -81566.0610 776.4245 0.0000 0.0000 24241.1370 -37319.9349 308.0595 -61561.0719 -37143.2972 310.8976 32.2549 36.7236 350231.7198 -3.1132 -4.6958 PRESSURE: 43752000 48.9427 -325.592 -29.8462 -325.592 -127.289 -250.677 -29.8462 -250.677 -230.773 GPRESSURE: 43752000 -47.7327 -362.143 22.3826 -248.553 0.729954 -214.817 168.076 -146.237 -181.348 PRESSAVG: 43752000 -6.02525 -11.4454 -6.02253 -11.4454 25.5268 -27.1743 -6.02253 -27.1743 -2.07943 GPRESSAVG: 43752000 -6.61322 -10.0155 -4.76423 -10.9751 25.6153 -27.3416 -4.97096 -27.0227 -3.05208 TIMING: 43752000 CPU: 49001.6, 0.0096551/step Wall: 49001.6, 0.0096551/step, 16.757 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43752000 1916.3140 10331.7265 6818.5825 100.9783 -81490.9793 673.3024 0.0000 0.0000 24373.4726 -37276.6029 309.7413 -61650.0755 -37104.7981 309.0865 -103.0399 -76.1170 350204.7952 5.8074 5.3166 PRESSURE: 43752500 -70.8927 223.217 -235.706 223.217 -588.791 -92.8655 -235.706 -92.8655 -257.577 GPRESSURE: 43752500 94.5232 235.024 -376.469 211.847 -554.048 -116.544 -351.878 -85.6572 -440.708 PRESSAVG: 43752500 -38.9813 -34.9924 -36.6888 -34.9924 75.8496 2.94456 -36.6888 2.94456 -0.964253 GPRESSAVG: 43752500 -38.4423 -37.9818 -36.9939 -33.8582 76.5935 2.81539 -39.0342 5.73619 -0.926806 TIMING: 43752500 CPU: 49006.5, 0.0096605/step Wall: 49006.5, 0.0096605/step, 16.765 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43752500 1914.8922 10649.4082 6773.3194 88.5857 -81333.8955 437.8262 0.0000 0.0000 24379.7280 -37090.1358 309.8208 -61469.8639 -36916.1568 310.2743 -305.7537 -300.0775 351362.7835 11.9680 12.4081 LDB: ============= START OF LOAD BALANCING ============== 49012.5 LDB: ============== END OF LOAD BALANCING =============== 49012.5 LDB: =============== DONE WITH MIGRATION ================ 49012.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49012.9 LDB: Largest compute 2465 load 0.045278 is 13.7% of average load 0.331213 LDB: Average compute 0.012479 is 3.8% of average load 0.331213 LDB: TIME 49012.9 LOAD: AVG 0.331213 MAX 0.353407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49012.9 LOAD: AVG 0.331213 MAX 0.353407 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49012.9 LOAD: AVG 0.331213 MAX 0.350457 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49012.9 LDB: =============== DONE WITH MIGRATION ================ 49012.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43753000 -771.077 189.984 -35.2808 189.984 95.4795 -132.411 -35.2808 -132.411 -156.328 GPRESSURE: 43753000 -695.239 201.257 56.6811 34.7934 65.6127 -257.022 -5.13715 -154.835 -191.309 PRESSAVG: 43753000 -16.4943 -52.6704 24.9961 -52.6704 42.0873 -25.0834 24.9961 -25.0834 58.0852 GPRESSAVG: 43753000 -16.1468 -50.5461 26.7792 -55.0618 42.4305 -24.218 27.169 -27.3688 56.8612 TIMING: 43753000 CPU: 49011.3, 0.00972146/step Wall: 49011.3, 0.00972146/step, 16.8694 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43753000 1881.1968 10478.8376 6796.1701 83.0538 -81163.1862 351.1164 0.0000 0.0000 24398.2487 -37174.5628 310.0561 -61572.8115 -36999.7750 309.8839 -277.3082 -273.6450 350500.6959 27.8927 27.7150 PRESSURE: 43753500 -69.1204 -71.3555 -224.83 -71.3555 -126.731 -279.415 -224.83 -279.415 370.776 GPRESSURE: 43753500 -63.3279 -99.4207 -200.235 -257.088 30.2041 -165.836 81.763 -190.734 277.459 PRESSAVG: 43753500 -33.7066 -24.2508 -16.8228 -24.2508 88.0059 -50.367 -16.8228 -50.367 16.5928 GPRESSAVG: 43753500 -33.7238 -23.6631 -18.7409 -25.044 87.5886 -49.0218 -14.6301 -50.78 16.4529 TIMING: 43753500 CPU: 49016.2, 0.00972045/step Wall: 49016.2, 0.00972045/step, 16.8663 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43753500 1899.3257 10434.1744 6845.2275 86.1007 -81655.0892 683.5283 0.0000 0.0000 24370.9902 -37335.7424 309.7097 -61706.7326 -37155.8099 309.7034 58.3082 81.4452 350638.4422 23.6307 23.4393 PRESSURE: 43754000 426.555 67.4106 311.721 67.4106 292.998 -158.367 311.721 -158.367 518.384 GPRESSURE: 43754000 495.055 175.834 346.604 148.912 348.55 -148.207 426.555 -151.631 399.239 PRESSAVG: 43754000 -24.3512 -29.2657 13.7782 -29.2657 16.3082 -101.152 13.7782 -101.152 -26.8189 GPRESSAVG: 43754000 -26.0498 -30.4513 14.728 -28.8896 17.3464 -101.673 12.8741 -100.762 -26.1168 TIMING: 43754000 CPU: 49021, 0.00963906/step Wall: 49021, 0.00963906/step, 16.7238 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43754000 1869.0691 10318.8917 6821.3145 99.9021 -81924.1650 952.3993 0.0000 0.0000 24382.5779 -37480.0104 309.8570 -61862.5882 -37293.8139 308.6040 412.6456 414.2815 350476.7969 -11.6207 -11.6068 PRESSURE: 43754500 498.715 -119.629 -212.411 -119.629 190.136 234.715 -212.411 234.715 718.056 GPRESSURE: 43754500 487.048 -154.323 -346.937 -227.51 298.221 226.124 -349.514 298.69 728.406 PRESSAVG: 43754500 31.6893 -21.097 -36.8006 -21.097 -36.3896 -50.445 -36.8006 -50.445 -4.41766 GPRESSAVG: 43754500 30.25 -22.5197 -36.2438 -20.4629 -37.1554 -49.5521 -36.6181 -52.564 -4.08506 TIMING: 43754500 CPU: 49025.8, 0.00966509/step Wall: 49025.8, 0.00966509/step, 16.7676 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43754500 1852.8202 10418.4760 6800.8232 91.7406 -81685.5919 751.8753 0.0000 0.0000 24235.1860 -37534.6707 307.9839 -61769.8566 -37361.9255 308.7119 468.9690 504.5580 350286.7380 -3.0393 -3.6635 LDB: ============= START OF LOAD BALANCING ============== 49028 LDB: ============== END OF LOAD BALANCING =============== 49028 LDB: =============== DONE WITH MIGRATION ================ 49028 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49028.4 LDB: Largest compute 116 load 0.042159 is 12.8% of average load 0.328907 LDB: Average compute 0.012429 is 3.8% of average load 0.328907 LDB: TIME 49028.4 LOAD: AVG 0.328907 MAX 0.365174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49028.4 LOAD: AVG 0.328907 MAX 0.365174 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49028.4 LOAD: AVG 0.328907 MAX 0.348382 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49028.4 LDB: =============== DONE WITH MIGRATION ================ 49028.4 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 169.018 145.396 282.123 145.396 301.447 247.793 282.123 247.793 -52.8218 GPRESSURE: 43755000 317.992 55.8214 252.765 160.746 11.6449 233.281 284.218 246.947 129.49 PRESSAVG: 43755000 -4.00243 -50.694 -35.46 -50.694 15.8777 -23.0572 -35.46 -23.0572 -9.71915 GPRESSAVG: 43755000 -2.08307 -49.6707 -35.9725 -50.9968 14.5167 -23.7239 -34.0628 -21.6519 -10.5971 TIMING: 43755000 CPU: 49030.7, 0.00972518/step Wall: 49030.7, 0.00972518/step, 16.8705 hours remaining, 3945.199219 MB of memory 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 1888.8098 10435.8352 6757.8090 98.1339 -81698.4817 797.4956 0.0000 0.0000 24283.7562 -37436.6420 308.6011 -61720.3982 -37271.0827 307.4870 139.2146 153.0424 349620.7700 0.7187 0.6122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43755000 PRESSURE: 43755500 337.028 -58.1798 25.1114 -58.1798 319.309 10.3324 25.1114 10.3324 -66.0319 GPRESSURE: 43755500 368.457 -274.353 3.3008 -30.4174 328.689 145.159 -63.102 -3.28518 1.56519 PRESSAVG: 43755500 27.2793 -41.2524 25.1682 -41.2524 -44.7083 -5.15665 25.1682 -5.15665 -4.18423 GPRESSAVG: 43755500 27.123 -38.3309 23.3837 -41.4452 -45.1468 -5.15021 25.2442 -3.16704 -3.65137 TIMING: 43755500 CPU: 49035.5, 0.00968778/step Wall: 49035.5, 0.00968778/step, 16.8043 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43755500 1945.5640 10413.8888 6865.1037 96.3094 -81478.5362 647.4249 0.0000 0.0000 24387.3508 -37122.8945 309.9176 -61510.2454 -36943.8403 309.6724 196.7683 232.9037 350531.8872 -7.2044 -7.2251 PRESSURE: 43756000 -146.462 -57.142 -46.3422 -57.142 -10.2646 -21.1017 -46.3422 -21.1017 -201.135 GPRESSURE: 43756000 -156.48 -163.267 22.4194 9.49808 65.2852 -24.4149 286.949 110.126 -213.249 PRESSAVG: 43756000 75.4851 -50.6328 -18.5136 -50.6328 -18.4304 16.4989 -18.5136 16.4989 -19.8278 GPRESSAVG: 43756000 75.7825 -51.219 -19.4992 -48.4629 -19.037 15.361 -18.3221 16.6363 -20.1491 TIMING: 43756000 CPU: 49040.4, 0.00965204/step Wall: 49040.4, 0.00965204/step, 16.7409 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43756000 1928.0382 10331.6799 6829.6095 94.5427 -81147.2680 565.5676 0.0000 0.0000 24453.1531 -36944.6769 310.7539 -61397.8301 -36774.7123 310.3546 -119.2870 -101.4814 350297.5526 12.4090 12.1988 LDB: ============= START OF LOAD BALANCING ============== 49043.5 LDB: ============== END OF LOAD BALANCING =============== 49043.5 LDB: =============== DONE WITH MIGRATION ================ 49043.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49043.9 LDB: Largest compute 2465 load 0.042210 is 12.8% of average load 0.329469 LDB: Average compute 0.012459 is 3.8% of average load 0.329469 LDB: TIME 49043.9 LOAD: AVG 0.329469 MAX 0.35176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49043.9 LOAD: AVG 0.329469 MAX 0.35176 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49043.9 LOAD: AVG 0.329469 MAX 0.348895 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49043.9 LDB: =============== DONE WITH MIGRATION ================ 49043.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43756500 167.965 -27.9301 81.5271 -27.9301 163.373 16.7913 81.5271 16.7913 268.411 GPRESSURE: 43756500 198.107 -37.2437 108.435 -5.73977 142.039 -191.357 67.7773 26.0556 301.795 PRESSAVG: 43756500 51.3084 -6.74326 18.2243 -6.74326 -16.5602 -100.001 18.2243 -100.001 -6.4414 GPRESSAVG: 43756500 51.9237 -7.10078 18.6858 -7.22313 -18.2187 -99.0482 18.2093 -98.7795 -7.57767 TIMING: 43756500 CPU: 49045.1, 0.0095593/step Wall: 49045.1, 0.0095593/step, 16.5788 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43756500 1901.8378 10447.3507 6861.2089 81.6116 -81433.4098 681.2203 0.0000 0.0000 24399.7909 -37060.3896 310.0757 -61460.1805 -36879.3570 309.5370 199.9162 213.9804 349615.0524 9.4356 8.7091 PRESSURE: 43757000 -133.227 -58.7931 -178.902 -58.7931 -41.05 -23.4098 -178.902 -23.4098 -139.387 GPRESSURE: 43757000 -158.915 28.1484 -86.3219 30.8836 18.6119 -147.038 -349.97 -74.7944 -110.464 PRESSAVG: 43757000 14.718 -12.0784 -65.5166 -12.0784 -53.7504 -6.61252 -65.5166 -6.61252 -1.00898 GPRESSAVG: 43757000 14.1671 -13.1953 -65.3988 -10.8053 -55.5471 -6.3692 -63.8412 -7.18822 -1.61118 TIMING: 43757000 CPU: 49050, 0.00964706/step Wall: 49050, 0.00964706/step, 16.7296 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43757000 1909.6318 10379.2972 6850.2073 94.8519 -81257.3610 482.3855 0.0000 0.0000 24196.0626 -37344.9246 307.4867 -61540.9872 -37168.7582 309.5772 -104.5546 -83.5890 350424.9528 -13.3471 -14.3304 PRESSURE: 43757500 -157.683 -82.7885 77.8964 -82.7885 -445.978 -136.681 77.8964 -136.681 29.8455 GPRESSURE: 43757500 -130.774 -100.778 131.62 -85.4476 -449.29 -37.0924 -65.453 81.5095 58.486 PRESSAVG: 43757500 28.8449 -12.0285 -26.5306 -12.0285 -30.4189 -63.3214 -26.5306 -63.3214 -8.43531 GPRESSAVG: 43757500 28.1147 -9.87784 -24.9568 -11.0567 -30.2054 -63.4992 -27.24 -61.257 -6.69691 TIMING: 43757500 CPU: 49054.8, 0.00963197/step Wall: 49054.8, 0.00963197/step, 16.7021 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43757500 1900.3342 10450.3061 6839.3027 98.2233 -81531.7000 757.6073 0.0000 0.0000 24495.4468 -36990.4797 311.2913 -61485.9264 -36814.0943 309.6876 -191.2717 -173.8595 350876.2887 -3.3364 -2.9292 LDB: ============= START OF LOAD BALANCING ============== 49058.9 LDB: ============== END OF LOAD BALANCING =============== 49058.9 LDB: =============== DONE WITH MIGRATION ================ 49058.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49059.3 LDB: Largest compute 2465 load 0.041077 is 12.5% of average load 0.328890 LDB: Average compute 0.012442 is 3.8% of average load 0.328890 LDB: TIME 49059.3 LOAD: AVG 0.32889 MAX 0.353353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49059.3 LOAD: AVG 0.32889 MAX 0.353353 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49059.3 LOAD: AVG 0.32889 MAX 0.348446 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49059.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49059.3 PRESSURE: 43758000 -81.6792 -198.85 250.42 -198.85 118.736 -375.839 250.42 -375.839 165.17 GPRESSURE: 43758000 32.6527 -298.764 158.944 -188.648 213.977 -213.695 249.023 -253.936 -19.3329 PRESSAVG: 43758000 37.5876 0.821366 -4.54726 0.821366 -9.05125 -84.2386 -4.54726 -84.2386 22.01 GPRESSAVG: 43758000 39.0884 -0.0652061 -4.49855 -0.213435 -9.61709 -83.5246 -5.46974 -84.3961 21.1867 TIMING: 43758000 CPU: 49059.6, 0.0096666/step Wall: 49059.6, 0.0096666/step, 16.7608 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43758000 1969.6547 10374.3221 6891.7296 95.8740 -81460.4986 668.9048 0.0000 0.0000 24378.4048 -37081.6086 309.8039 -61460.0134 -36912.6180 310.4495 67.4089 75.7655 350106.5016 16.8488 16.8860 PRESSURE: 43758500 -345.381 -83.6504 8.45595 -83.6504 -384.463 40.1732 8.45595 40.1732 -0.565018 GPRESSURE: 43758500 -356.061 1.68652 -88.5926 -26.3014 -234.783 65.3318 117.907 -31.1211 -51.3408 PRESSAVG: 43758500 16.9212 -18.9035 -43.3871 -18.9035 11.6805 -20.4621 -43.3871 -20.4621 -13.8932 GPRESSAVG: 43758500 16.6547 -15.8121 -44.9115 -18.5589 10.6838 -22.0514 -43.4672 -18.7234 -13.7688 TIMING: 43758500 CPU: 49064.4, 0.00965517/step Wall: 49064.4, 0.00965517/step, 16.7397 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43758500 1910.8915 10345.2134 6880.7650 87.7064 -81574.5029 673.8537 0.0000 0.0000 24503.2495 -37172.8234 311.3905 -61676.0729 -36999.2856 309.4094 -243.4696 -214.0616 350048.5205 4.9028 4.5232 PRESSURE: 43759000 -390.557 196.033 -257.17 196.033 482.465 151.265 -257.17 151.265 381.527 GPRESSURE: 43759000 -219.244 168.384 -216.413 162.794 349.636 94.9222 -350.874 147.413 329.646 PRESSAVG: 43759000 -2.21181 34.5907 10.7114 34.5907 26.0848 -4.72012 10.7114 -4.72012 13.6881 GPRESSAVG: 43759000 -2.55559 32.0699 11.6352 33.2444 27.0493 -5.08738 10.382 -6.53203 14.2586 TIMING: 43759000 CPU: 49069.3, 0.00967024/step Wall: 49069.3, 0.00967024/step, 16.7644 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43759000 1922.3810 10369.2270 6828.0538 94.7663 -81239.0624 556.3866 0.0000 0.0000 24416.1704 -37052.0771 310.2839 -61468.2476 -36885.4367 310.5631 157.8114 153.3460 350187.7656 12.5204 12.9174 LDB: ============= START OF LOAD BALANCING ============== 49074.4 LDB: ============== END OF LOAD BALANCING =============== 49074.4 LDB: =============== DONE WITH MIGRATION ================ 49074.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49074.8 LDB: Largest compute 109 load 0.041174 is 12.5% of average load 0.329889 LDB: Average compute 0.012472 is 3.8% of average load 0.329889 LDB: TIME 49074.8 LOAD: AVG 0.329889 MAX 0.355658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49074.8 LOAD: AVG 0.329889 MAX 0.355658 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49074.8 LOAD: AVG 0.329889 MAX 0.348658 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49074.8 LDB: =============== DONE WITH MIGRATION ================ 49074.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43759500 320.135 -93.8278 121.101 -93.8278 165.754 -54.8061 121.101 -54.8061 174.086 GPRESSURE: 43759500 252.275 108.007 61.202 -70.2299 224.953 -35.5258 77.8464 -94.8333 212.131 PRESSAVG: 43759500 6.7328 36.4284 -22.332 36.4284 32.0441 -48.1931 -22.332 -48.1931 9.385 GPRESSAVG: 43759500 6.78028 36.3079 -22.3112 36.2579 31.6646 -48.4073 -22.069 -48.3242 9.75902 TIMING: 43759500 CPU: 49074.1, 0.00969223/step Wall: 49074.1, 0.00969222/step, 16.8012 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43759500 1891.7312 10481.5747 6800.9496 91.0638 -81442.6664 621.2376 0.0000 0.0000 24497.4261 -37058.6835 311.3165 -61556.1096 -36889.9215 310.1537 219.9917 229.7860 347837.0553 16.0540 16.0680 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 -218.624 210.913 83.7576 210.913 -187.994 -85.7058 83.7576 -85.7058 550.814 GPRESSURE: 43760000 70.8612 248.738 116.51 274.391 -295.866 -20.5962 20.0281 -99.5279 454.717 PRESSAVG: 43760000 2.29778 58.168 -73.1062 58.168 4.85419 51.0968 -73.1062 51.0968 3.20986 GPRESSAVG: 43760000 2.35938 58.4396 -73.3521 55.8796 5.62763 52.4 -74.3961 52.8908 3.22267 TIMING: 43760000 CPU: 49079, 0.00971224/step Wall: 49079, 0.00971224/step, 16.8346 hours remaining, 3945.199219 MB of memory 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 1893.4760 10487.6394 6824.5674 96.2773 -81577.1255 581.9752 0.0000 0.0000 24538.3411 -37154.8490 311.8364 -61693.1901 -36969.2052 310.8991 48.0654 76.5708 348968.4712 3.4539 3.7366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43760000 PRESSURE: 43760500 365.489 78.9388 -60.2761 78.9388 548.515 271.33 -60.2761 271.33 -599.796 GPRESSURE: 43760500 498.759 96.4923 19.1082 0.513428 513.1 298.444 -21.2016 193.654 -693.823 PRESSAVG: 43760500 -54.4371 47.7621 1.33449 47.7621 19.9336 41.6839 1.33449 41.6839 -33.113 GPRESSAVG: 43760500 -54.003 45.9445 1.68461 47.4281 19.3434 41.5096 2.78885 41.128 -34.995 TIMING: 43760500 CPU: 49083.8, 0.00967023/step Wall: 49083.8, 0.00967023/step, 16.7604 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43760500 1903.9724 10507.8259 6859.3305 81.5933 -81659.2928 692.1471 0.0000 0.0000 24772.9294 -36841.4942 314.8176 -61614.4236 -36666.3794 312.0855 104.7360 106.0119 348927.9469 -22.5388 -23.2182 LDB: ============= START OF LOAD BALANCING ============== 49089.8 LDB: ============== END OF LOAD BALANCING =============== 49089.8 LDB: =============== DONE WITH MIGRATION ================ 49089.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49090.2 LDB: Largest compute 78 load 0.045234 is 13.7% of average load 0.329577 LDB: Average compute 0.012429 is 3.8% of average load 0.329577 LDB: TIME 49090.2 LOAD: AVG 0.329577 MAX 0.351709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49090.2 LOAD: AVG 0.329577 MAX 0.351709 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49090.2 LOAD: AVG 0.329577 MAX 0.349076 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49090.2 LDB: =============== DONE WITH MIGRATION ================ 49090.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43761000 317.992 291.772 -311.346 291.772 621.094 -65.9354 -311.346 -65.9354 215.068 GPRESSURE: 43761000 167.73 222.332 -295.302 302.299 809.468 -128.404 -365.545 -97.9617 192.737 PRESSAVG: 43761000 -5.57444 -23.9391 8.36775 -23.9391 7.27478 39.0802 8.36775 39.0802 36.3749 GPRESSAVG: 43761000 -5.32349 -25.7544 6.77463 -24.2917 6.17837 38.4673 8.36739 40.8596 33.9327 TIMING: 43761000 CPU: 49088.6, 0.0096344/step Wall: 49088.6, 0.0096344/step, 16.697 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43761000 1901.4268 10514.5856 6828.9953 84.2228 -81536.4886 842.7203 0.0000 0.0000 24413.6832 -36950.8545 310.2523 -61364.5378 -36774.1321 311.5881 384.7180 389.9782 351224.4299 12.6917 11.5959 PRESSURE: 43761500 864.944 153.632 13.0482 153.632 60.2585 -438.114 13.0482 -438.114 843.819 GPRESSURE: 43761500 961.799 115.122 20.8232 229.398 58.2831 -474.183 47.1201 -477.041 799.469 PRESSAVG: 43761500 -11.9115 -48.667 -27.5108 -48.667 -53.112 15.0426 -27.5108 15.0426 -9.46489 GPRESSAVG: 43761500 -11.524 -47.0011 -26.8065 -48.32 -52.3705 15.172 -27.7209 13.4053 -10.1929 TIMING: 43761500 CPU: 49093.4, 0.00959551/step Wall: 49093.4, 0.00959551/step, 16.6282 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43761500 1883.4103 10437.6355 6853.4474 100.8413 -81738.5815 997.2446 0.0000 0.0000 24240.4747 -37225.5278 308.0511 -61466.0025 -37049.3789 309.9985 589.6740 606.5169 349572.7925 -24.8295 -24.6958 PRESSURE: 43762000 -152.945 -85.5164 245.131 -85.5164 428.335 -45.8524 245.131 -45.8524 438.616 GPRESSURE: 43762000 -272.668 195.666 132.901 -204.085 665.04 -67.5094 442.166 -161.321 358.544 PRESSAVG: 43762000 57.9269 -0.200713 -41.1296 -0.200713 -30.348 -43.0271 -41.1296 -43.0271 18.5574 GPRESSAVG: 43762000 56.6081 0.612232 -40.5986 0.730953 -29.9359 -41.9038 -41.6616 -41.868 19.3624 TIMING: 43762000 CPU: 49098.2, 0.00962618/step Wall: 49098.2, 0.00962618/step, 16.68 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43762000 1933.2569 10465.1193 6882.7468 83.0710 -81151.9164 582.6368 0.0000 0.0000 24416.4626 -36788.6230 310.2876 -61205.0856 -36621.2355 310.8362 238.0018 250.3052 349658.7837 15.3788 15.3449 PRESSURE: 43762500 -126.899 -62.0569 436.285 -62.0569 -374.407 -54.2335 436.285 -54.2335 80.0384 GPRESSURE: 43762500 -186.298 -105.464 436.909 -57.2267 -392.227 -23.0108 513.503 -95.7154 182.135 PRESSAVG: 43762500 -3.99136 -74.3347 14.5479 -74.3347 -14.1646 -67.9141 14.5479 -67.9141 0.790896 GPRESSAVG: 43762500 -3.22801 -75.3328 15.3314 -72.7502 -11.0159 -66.6728 13.2706 -68.6597 0.128408 TIMING: 43762500 CPU: 49103.1, 0.0096279/step Wall: 49103.1, 0.00962789/step, 16.6817 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43762500 1910.7835 10482.8561 6892.1271 95.2651 -81393.2102 657.7326 0.0000 0.0000 24527.0535 -36827.3922 311.6930 -61354.4457 -36632.8694 311.3685 -140.4225 -132.1302 352352.7852 -5.7883 -4.7052 LDB: ============= START OF LOAD BALANCING ============== 49105.2 LDB: ============== END OF LOAD BALANCING =============== 49105.2 LDB: =============== DONE WITH MIGRATION ================ 49105.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49105.6 LDB: Largest compute 2615 load 0.040766 is 12.4% of average load 0.330073 LDB: Average compute 0.012425 is 3.8% of average load 0.330073 LDB: TIME 49105.6 LOAD: AVG 0.330073 MAX 0.354585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49105.6 LOAD: AVG 0.330073 MAX 0.354585 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49105.6 LOAD: AVG 0.330073 MAX 0.349257 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49105.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49105.6 PRESSURE: 43763000 -277.68 27.6548 695.358 27.6548 54.4611 -182.308 695.358 -182.308 300.105 GPRESSURE: 43763000 -166.719 70.5763 765.997 -28.9802 57.643 -342.462 507.985 -98.9127 245.595 PRESSAVG: 43763000 22.3776 4.95056 -21.2632 4.95056 -32.0918 -38.4986 -21.2632 -38.4986 -14.2373 GPRESSAVG: 43763000 22.7911 4.13752 -20.5537 6.17709 -33.9785 -39.5289 -22.9212 -37.0622 -12.3434 TIMING: 43763000 CPU: 49107.9, 0.00963999/step Wall: 49107.9, 0.00963999/step, 16.7013 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43763000 1944.3452 10399.6709 6796.2690 73.7708 -81301.5522 723.4747 0.0000 0.0000 24516.2716 -36847.7499 311.5560 -61364.0215 -36675.8747 311.3472 25.6289 45.5064 352511.0672 -7.9838 -7.8436 PRESSURE: 43763500 -154.234 15.7415 -184.521 15.7415 -695.119 -135.619 -184.521 -135.619 -474.261 GPRESSURE: 43763500 -178.019 -28.0873 -96.2052 43.5673 -579.688 -67.4362 -139.485 -122.279 -451.891 PRESSAVG: 43763500 2.19259 10.4292 -21.3768 10.4292 -12.072 -7.84013 -21.3768 -7.84013 0.424252 GPRESSAVG: 43763500 2.35678 10.2227 -22.6652 10.7277 -13.0032 -7.16357 -21.8145 -7.49991 0.271992 TIMING: 43763500 CPU: 49112.7, 0.00960693/step Wall: 49112.7, 0.00960693/step, 16.6427 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43763500 1891.5802 10467.8628 6837.1235 86.1344 -81314.8391 488.4851 0.0000 0.0000 24336.2621 -37207.3912 309.2684 -61543.6532 -37038.4351 309.5189 -441.2047 -403.1993 350860.0738 -3.1517 -3.4582 PRESSURE: 43764000 -91.054 175.914 126.685 175.914 243.304 18.9359 126.685 18.9359 122.652 GPRESSURE: 43764000 146.896 278.181 218.533 -18.713 271.317 -22.1859 27.6366 20.7352 -39.6111 PRESSAVG: 43764000 -13.5721 16.2509 -51.2097 16.2509 -33.3062 -24.3484 -51.2097 -24.3484 13.0612 GPRESSAVG: 43764000 -12.0543 17.4463 -51.7205 15.7498 -34.2441 -23.7672 -51.6035 -25.7475 12.3933 TIMING: 43764000 CPU: 49117.5, 0.00956661/step Wall: 49117.5, 0.00956661/step, 16.5715 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43764000 1985.9902 10440.9882 6834.1163 93.7975 -81280.6299 708.1341 0.0000 0.0000 24458.3860 -36759.2176 310.8204 -61217.6036 -36579.0855 310.4306 91.6340 126.2004 350723.3830 -11.2724 -11.3017 LDB: ============= START OF LOAD BALANCING ============== 49120.6 LDB: ============== END OF LOAD BALANCING =============== 49120.6 LDB: =============== DONE WITH MIGRATION ================ 49120.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49121 LDB: Largest compute 2465 load 0.040660 is 12.4% of average load 0.328679 LDB: Average compute 0.012442 is 3.8% of average load 0.328679 LDB: TIME 49121 LOAD: AVG 0.328679 MAX 0.35298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49121 LOAD: AVG 0.328679 MAX 0.35298 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49121 LOAD: AVG 0.328679 MAX 0.345989 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49121 LDB: =============== DONE WITH MIGRATION ================ 49121 Info: useSync: 1 useProxySync: 0 PRESSURE: 43764500 -509.157 -117.996 98.8197 -117.996 -337.217 250.3 98.8197 250.3 -326.26 GPRESSURE: 43764500 -382.022 66.4172 251.585 -89.4063 -365.135 115.139 23.531 317.472 -325.681 PRESSAVG: 43764500 34.8129 55.7609 28.5143 55.7609 -28.8637 -5.74641 28.5143 -5.74641 2.26843 GPRESSAVG: 43764500 33.055 55.2374 28.6789 56.8125 -28.0813 -7.0044 29.3038 -4.58763 0.974557 TIMING: 43764500 CPU: 49122.3, 0.00969602/step Wall: 49122.3, 0.00969602/step, 16.7943 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43764500 1914.0330 10554.1979 6827.3635 104.2147 -81410.3341 605.8156 0.0000 0.0000 24696.2801 -36708.4294 313.8435 -61404.7095 -36525.1831 311.8575 -390.8779 -357.6128 352514.7578 2.7392 1.9828 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 -114.449 20.7822 -41.7117 20.7822 -225.767 208.717 -41.7117 208.717 55.2615 GPRESSURE: 43765000 -159.967 16.6327 84.7518 -76.8971 -273.76 144.843 -202.426 172.898 211.164 PRESSAVG: 43765000 -74.8637 28.3291 -29.184 28.3291 16.9666 53.2221 -29.184 53.2221 15.1579 GPRESSAVG: 43765000 -76.8648 30.4248 -27.2098 27.5021 18.5133 53.5486 -28.0324 54.3133 15.4401 TIMING: 43765000 CPU: 49127.1, 0.00965443/step Wall: 49127.1, 0.00965443/step, 16.7209 hours remaining, 3945.199219 MB of memory 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 1871.0701 10432.2078 6847.5886 99.3757 -81332.6841 494.0405 0.0000 0.0000 24494.0734 -37094.3279 311.2739 -61588.4013 -36910.4744 311.6302 -94.9848 -74.1874 352353.9420 -14.2464 -14.3038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43765000 PRESSURE: 43765500 84.8264 155.85 277.363 155.85 203.365 -62.4567 277.363 -62.4567 25.7311 GPRESSURE: 43765500 197.321 136.214 419.322 240.054 277.228 20.171 146.015 2.01598 -96.212 PRESSAVG: 43765500 -61.4984 20.5226 -67.1616 20.5226 48.8548 31.8875 -67.1616 31.8875 15.2644 GPRESSAVG: 43765500 -61.3701 21.884 -67.9647 18.5123 50.4897 30.34 -69.0373 31.0004 15.4586 TIMING: 43765500 CPU: 49131.9, 0.0095717/step Wall: 49131.9, 0.0095717/step, 16.5763 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43765500 1936.7909 10274.7476 6887.0160 94.4958 -81398.0307 812.8841 0.0000 0.0000 24488.0823 -36904.0140 311.1977 -61392.0963 -36726.1048 310.0222 104.6410 126.1124 352940.6522 0.8736 1.5261 LDB: ============= START OF LOAD BALANCING ============== 49136 LDB: ============== END OF LOAD BALANCING =============== 49136 LDB: =============== DONE WITH MIGRATION ================ 49136 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49136.4 LDB: Largest compute 2465 load 0.042363 is 12.9% of average load 0.328650 LDB: Average compute 0.012402 is 3.8% of average load 0.328650 LDB: TIME 49136.4 LOAD: AVG 0.32865 MAX 0.365795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49136.4 LOAD: AVG 0.32865 MAX 0.365795 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49136.4 LOAD: AVG 0.32865 MAX 0.347696 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49136.4 LDB: =============== DONE WITH MIGRATION ================ 49136.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43766000 117.1 -347.722 -315.168 -347.722 -195.595 18.8111 -315.168 18.8111 30.719 GPRESSURE: 43766000 182.465 -238.416 -306.416 -216.306 -133.119 -56.672 -331.837 -73.0256 32.3731 PRESSAVG: 43766000 12.4338 -54.8727 -17.7055 -54.8727 35.1398 39.4163 -17.7055 39.4163 26.0583 GPRESSAVG: 43766000 10.691 -53.9577 -15.4538 -53.6699 34.2431 35.517 -17.8911 40.9757 26.201 TIMING: 43766000 CPU: 49136.8, 0.00967859/step Wall: 49136.8, 0.00967859/step, 16.7601 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43766000 1858.4426 10521.9265 6882.4570 104.1050 -81143.1683 450.2410 0.0000 0.0000 24616.5964 -36709.3999 312.8309 -61325.9962 -36538.5516 310.8755 -15.9254 27.2398 351555.2138 24.5440 23.7117 PRESSURE: 43766500 -214.604 99.9037 259.595 99.9037 -343.54 46.178 259.595 46.178 -388.365 GPRESSURE: 43766500 -270.753 161.203 444.914 -10.9648 -337.028 -109.578 127.767 36.0781 -325.014 PRESSAVG: 43766500 -17.7894 12.3836 22.2481 12.3836 61.437 -30.0273 22.2481 -30.0273 -17.6729 GPRESSAVG: 43766500 -15.9011 10.3367 22.6202 13.2057 62.9851 -27.1715 22.6914 -29.9885 -16.1003 TIMING: 43766500 CPU: 49141.6, 0.0096496/step Wall: 49141.6, 0.00964959/step, 16.7085 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43766500 1894.4940 10469.3191 6904.0260 85.6888 -81125.7785 493.1150 0.0000 0.0000 24443.8875 -36835.2481 310.6361 -61279.1356 -36654.9603 311.0867 -315.5031 -310.9317 351096.6177 8.6582 10.3279 PRESSURE: 43767000 -8.15636 103.728 -149.813 103.728 -188.06 451.009 -149.813 451.009 -135.724 GPRESSURE: 43767000 90.6579 257.863 -6.39515 -38.1947 -72.2773 436.105 -67.1262 193.24 -231 PRESSAVG: 43767000 -2.78768 7.44361 -4.01772 7.44361 18.8649 8.27062 -4.01772 8.27062 -3.02661 GPRESSAVG: 43767000 -1.10292 7.06363 -1.73279 6.55183 19.6442 5.96443 -5.71898 5.55077 -4.0511 TIMING: 43767000 CPU: 49146.4, 0.00960325/step Wall: 49146.4, 0.00960325/step, 16.627 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43767000 1933.5475 10410.8708 6870.9017 84.7578 -81286.1670 537.8063 0.0000 0.0000 24551.5410 -36896.7419 312.0042 -61448.2829 -36708.0939 311.0625 -110.6467 -70.8733 351663.4767 4.3502 4.8301 LDB: ============= START OF LOAD BALANCING ============== 49151.5 LDB: ============== END OF LOAD BALANCING =============== 49151.5 LDB: =============== DONE WITH MIGRATION ================ 49151.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49151.9 LDB: Largest compute 2465 load 0.042903 is 13.0% of average load 0.328811 LDB: Average compute 0.012439 is 3.8% of average load 0.328811 LDB: TIME 49151.9 LOAD: AVG 0.328811 MAX 0.35246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49151.9 LOAD: AVG 0.328811 MAX 0.35246 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49151.9 LOAD: AVG 0.328811 MAX 0.348028 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49151.9 LDB: =============== DONE WITH MIGRATION ================ 49151.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43767500 -620.261 -151.536 -223.469 -151.536 -230.49 -248.874 -223.469 -248.874 339.575 GPRESSURE: 43767500 -410.074 63.2313 -96.6004 -291.917 -139.334 -305.089 -183.421 -251.62 115.834 PRESSAVG: 43767500 -5.06556 69.4182 13.1146 69.4182 57.3955 -66.6573 13.1146 -66.6573 39.9792 GPRESSAVG: 43767500 -5.79823 68.1095 11.2745 68.8329 57.8249 -68.3135 12.8693 -68.046 41.2696 TIMING: 43767500 CPU: 49151.2, 0.00967801/step Wall: 49151.2, 0.00967801/step, 16.7551 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43767500 1936.4488 10516.0135 6871.1302 94.0217 -81420.1722 657.5273 0.0000 0.0000 24524.0708 -36820.9599 311.6551 -61345.0307 -36661.7986 311.2592 -170.3918 -144.5248 351672.4772 30.7697 31.0987 PRESSURE: 43768000 -26.383 76.2453 107.804 76.2453 -251.369 -14.0089 107.804 -14.0089 340.992 GPRESSURE: 43768000 -2.15768 144.715 114.081 42.2853 -334.251 31.7366 -57.236 0.381424 462.827 PRESSAVG: 43768000 23.8722 18.7135 12.5186 18.7135 -39.825 6.08446 12.5186 6.08446 -6.92135 GPRESSAVG: 43768000 24.2078 18.8674 10.7496 16.9996 -38.8621 5.21114 11.6566 8.20368 -6.74312 TIMING: 43768000 CPU: 49156.1, 0.00964265/step Wall: 49156.1, 0.00964265/step, 16.6925 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43768000 1899.2536 10313.4838 6926.3533 79.3269 -81210.4014 544.8907 0.0000 0.0000 24406.2121 -37040.8811 310.1573 -61447.0932 -36865.1011 310.9981 21.0798 42.1395 352452.5875 -7.6247 -7.1325 PRESSURE: 43768500 -355.97 -326.017 364.649 -326.017 -356.773 337.471 364.649 337.471 286.819 GPRESSURE: 43768500 -417.677 -265.702 217.637 -330.518 -223.036 192.536 236.199 350.076 248.636 PRESSAVG: 43768500 -13.4937 -0.620841 -22.7114 -0.620841 6.0858 -14.4448 -22.7114 -14.4448 -6.44576 GPRESSAVG: 43768500 -13.1276 -2.48668 -24.8901 -3.25154 6.14767 -13.8083 -23.91 -13.3207 -5.79475 TIMING: 43768500 CPU: 49160.9, 0.00964772/step Wall: 49160.9, 0.00964772/step, 16.6999 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43768500 1832.6288 10406.0624 6883.0814 86.1262 -81641.2432 848.2088 0.0000 0.0000 24410.9776 -37174.1580 310.2179 -61585.1356 -36992.8923 309.2801 -141.9745 -130.6923 353202.7092 -4.6179 -4.2582 LDB: ============= START OF LOAD BALANCING ============== 49166.9 LDB: ============== END OF LOAD BALANCING =============== 49166.9 LDB: =============== DONE WITH MIGRATION ================ 49166.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49167.3 LDB: Largest compute 78 load 0.043993 is 13.3% of average load 0.331579 LDB: Average compute 0.012464 is 3.8% of average load 0.331579 LDB: TIME 49167.3 LOAD: AVG 0.331579 MAX 0.354366 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49167.3 LOAD: AVG 0.331579 MAX 0.354366 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49167.3 LOAD: AVG 0.331579 MAX 0.351236 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49167.3 LDB: =============== DONE WITH MIGRATION ================ 49167.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43769000 45.6825 -316.908 57.7782 -316.908 108.191 -177.887 57.7782 -177.887 -383.096 GPRESSURE: 43769000 32.0476 67.5188 -53.1296 -160.703 42.7266 -332.259 -86.7814 23.3366 -277.118 PRESSAVG: 43769000 -10.5026 10.3504 70.4683 10.3504 30.095 -2.28232 70.4683 -2.28232 -3.43536 GPRESSAVG: 43769000 -10.3988 11.2698 70.651 9.21306 30.2481 -2.25449 70.0527 -0.947046 -3.10587 TIMING: 43769000 CPU: 49165.7, 0.00966114/step Wall: 49165.7, 0.00966114/step, 16.7218 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43769000 1881.9043 10476.8368 6825.1901 100.0840 -81755.3393 786.6125 0.0000 0.0000 24237.0547 -37447.6570 308.0076 -61684.7117 -37264.6254 309.0960 -76.4074 -67.4478 350559.7126 5.3857 5.5812 PRESSURE: 43769500 -497.913 -190.169 134.083 -190.169 -49.8646 110.993 134.083 110.993 65.0266 GPRESSURE: 43769500 -532.066 -158.587 245.845 27.2957 22.6043 -11.8519 107.419 123.187 112.383 PRESSAVG: 43769500 -51.3365 -20.7077 -25.5911 -20.7077 116.401 3.91153 -25.5911 3.91153 23.3832 GPRESSAVG: 43769500 -50.8237 -22.8635 -26.6878 -20.6973 115.988 4.15355 -23.7591 3.91929 22.8192 TIMING: 43769500 CPU: 49170.5, 0.00962804/step Wall: 49170.5, 0.00962804/step, 16.6632 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43769500 1935.0464 10495.6720 6942.5154 96.3948 -81849.8429 724.1491 0.0000 0.0000 24289.4826 -37366.5826 308.6739 -61656.0653 -37183.4923 309.0895 -160.9170 -132.3595 350116.5280 29.4824 29.3277 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 -20.1746 -131.904 -152.375 -131.904 913.189 -288.673 -152.375 -288.673 222.887 GPRESSURE: 43770000 -3.70343 -107.024 -273.242 -274.448 755.945 -266.484 -105.74 -203.381 367.201 PRESSAVG: 43770000 -35.489 -39.0675 -5.89155 -39.0675 51.8387 -3.28818 -5.89155 -3.28818 -7.94746 GPRESSAVG: 43770000 -35.9397 -37.2706 -6.86773 -36.6618 51.6492 -5.6661 -3.98104 -1.51684 -8.80873 TIMING: 43770000 CPU: 49175.4, 0.00968401/step Wall: 49175.4, 0.00968401/step, 16.7587 hours remaining, 3945.199219 MB of memory 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 1893.7247 10472.3745 6870.4669 100.5924 -81802.0977 781.6370 0.0000 0.0000 24215.9788 -37467.3234 307.7398 -61683.3022 -37281.6685 309.6737 371.9671 373.1475 351443.0753 2.8007 2.3002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43770000 PRESSURE: 43770500 -129.675 108.335 58.3813 108.335 169.83 -576.551 58.3813 -576.551 214.614 GPRESSURE: 43770500 -198.278 -51.5745 144.339 84.0099 366.773 -498.158 90.2595 -541.447 131.669 PRESSAVG: 43770500 -36.0703 -10.2697 7.11124 -10.2697 50.8372 -21.7713 7.11124 -21.7713 21.516 GPRESSAVG: 43770500 -37.6618 -8.87325 7.78889 -11.3667 51.3645 -20.9322 6.53998 -24.5086 21.9549 TIMING: 43770500 CPU: 49180.2, 0.00965569/step Wall: 49180.2, 0.00965569/step, 16.7084 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43770500 1922.6724 10619.8210 6895.8006 93.9524 -81627.4385 841.4608 0.0000 0.0000 24237.4632 -37016.2679 308.0128 -61253.7311 -36844.1951 309.6886 84.9231 100.0547 350078.2174 12.0943 11.8859 LDB: ============= START OF LOAD BALANCING ============== 49182.4 LDB: ============== END OF LOAD BALANCING =============== 49182.4 LDB: =============== DONE WITH MIGRATION ================ 49182.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49182.8 LDB: Largest compute 77 load 0.042783 is 13.0% of average load 0.329791 LDB: Average compute 0.012469 is 3.8% of average load 0.329791 LDB: TIME 49182.8 LOAD: AVG 0.329791 MAX 0.358598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49182.8 LOAD: AVG 0.329791 MAX 0.358598 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49182.8 LOAD: AVG 0.329791 MAX 0.349346 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49182.8 LDB: =============== DONE WITH MIGRATION ================ 49182.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43771000 398.403 164.076 -34.1129 164.076 -605.185 3.12244 -34.1129 3.12244 -36.5831 GPRESSURE: 43771000 376.073 36.0785 -106.396 164.84 -546.419 -9.13383 -152.407 91.2719 9.95612 PRESSAVG: 43771000 -19.8131 -24.6077 -76.3765 -24.6077 31.1544 48.3269 -76.3765 48.3269 5.24349 GPRESSAVG: 43771000 -19.9869 -24.6859 -79.8525 -24.7156 31.3864 48.0295 -74.9291 49.7663 5.03482 TIMING: 43771000 CPU: 49185, 0.00960557/step Wall: 49185, 0.00960557/step, 16.6203 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43771000 1870.1531 10408.6873 6839.5311 84.1822 -81316.5681 479.5969 0.0000 0.0000 24290.6353 -37343.7822 308.6886 -61634.4174 -37165.7618 310.1640 -81.1216 -53.4636 351789.3533 5.5283 5.4781 PRESSURE: 43771500 -380.796 125.76 350.922 125.76 639.303 -252.733 350.922 -252.733 278.664 GPRESSURE: 43771500 -326.882 65.2493 204.892 98.4448 454.691 -186.086 451.726 -342.019 414.864 PRESSAVG: 43771500 -61.5578 -5.87924 -91.2792 -5.87924 88.2202 30.4876 -91.2792 30.4876 -1.37765 GPRESSAVG: 43771500 -61.4312 -6.95642 -92.1305 -6.21457 88.2061 30.8401 -94.1742 30.0969 -2.34155 TIMING: 43771500 CPU: 49189.8, 0.00963372/step Wall: 49189.8, 0.00963372/step, 16.6677 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43771500 1860.6785 10345.7109 6870.8912 94.4779 -81355.4214 717.9671 0.0000 0.0000 24521.2973 -36944.3985 311.6198 -61465.6957 -36756.3975 309.7044 179.0571 180.8911 350164.1680 8.4283 8.1445 PRESSURE: 43772000 -280.665 -51.812 98.7053 -51.812 -474.837 130.84 98.7053 130.84 29.0135 GPRESSURE: 43772000 -173.11 -95.5971 113.573 4.70408 -451.531 1.75541 -72.8844 162.584 -60.8178 PRESSAVG: 43772000 -51.1383 -20.2234 -17.6569 -20.2234 28.0688 40.1491 -17.6569 40.1491 35.3231 GPRESSAVG: 43772000 -51.273 -20.1092 -17.5574 -21.2402 28.6461 39.4793 -16.8173 39.0916 35.5724 TIMING: 43772000 CPU: 49194.7, 0.00968129/step Wall: 49194.7, 0.00968129/step, 16.7486 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43772000 1996.7607 10489.0530 6791.7552 90.4034 -81336.8790 447.3319 0.0000 0.0000 24407.0098 -37114.5650 310.1675 -61521.5748 -36935.9480 309.9724 -242.1629 -228.4862 350751.0202 4.0846 4.3152 LDB: ============= START OF LOAD BALANCING ============== 49197.8 LDB: ============== END OF LOAD BALANCING =============== 49197.8 LDB: =============== DONE WITH MIGRATION ================ 49197.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49198.2 LDB: Largest compute 78 load 0.045022 is 13.7% of average load 0.329087 LDB: Average compute 0.012476 is 3.8% of average load 0.329087 LDB: TIME 49198.2 LOAD: AVG 0.329087 MAX 0.356257 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49198.2 LOAD: AVG 0.329087 MAX 0.356257 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49198.2 LOAD: AVG 0.329087 MAX 0.34698 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49198.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49198.2 PRESSURE: 43772500 39.518 165.531 115.033 165.531 192.009 -110.463 115.033 -110.463 356.885 GPRESSURE: 43772500 49.525 42.9667 28.0424 222.78 271.469 -197.726 360.31 -92.1715 330.411 PRESSAVG: 43772500 -8.66605 -35.9393 -58.5518 -35.9393 19.7232 -17.1208 -58.5518 -17.1208 -15.2126 GPRESSAVG: 43772500 -8.20237 -37.34 -59.5365 -36.3885 19.1443 -17.4095 -57.8726 -17.5234 -15.8665 TIMING: 43772500 CPU: 49199.5, 0.00975304/step Wall: 49199.5, 0.00975304/step, 16.8714 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43772500 1859.3889 10386.8857 6876.7792 82.1688 -81466.7022 774.9187 0.0000 0.0000 24234.7073 -37251.8537 307.9778 -61486.5610 -37077.1937 308.4897 196.1376 217.1348 350239.3863 -1.3852 -1.6415 PRESSURE: 43773000 -286.625 37.2612 184.692 37.2612 -635.569 186.27 184.692 186.27 -633.134 GPRESSURE: 43773000 -300.604 -32.349 128.387 54.0908 -672.472 78.6653 131.262 182.217 -564.577 PRESSAVG: 43773000 -27.3658 -49.0485 0.860951 -49.0485 34.8279 15.9766 0.860951 15.9766 0.775154 GPRESSAVG: 43773000 -25.9798 -48.1714 1.31636 -50.6663 34.8723 15.5337 0.727757 13.0373 -2.48812 TIMING: 43773000 CPU: 49204.4, 0.00977518/step Wall: 49204.4, 0.00977517/step, 16.9083 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43773000 1910.4496 10511.5468 6866.7184 92.3054 -81403.4391 371.4107 0.0000 0.0000 24336.0285 -37314.9797 309.2654 -61651.0082 -37133.6755 309.3272 -518.4426 -512.5511 349568.5895 2.7458 2.1348 PRESSURE: 43773500 -88.1811 -134.886 -333.473 -134.886 -230.627 113.64 -333.473 113.64 67.156 GPRESSURE: 43773500 -68.8822 -327.699 -161.853 -61.087 15.5908 284.658 -151.644 127.727 -38.171 PRESSAVG: 43773500 -21.4103 -17.992 -7.30273 -17.992 -50.3455 -25.2834 -7.30273 -25.2834 -38.1043 GPRESSAVG: 43773500 -20.4958 -20.481 -6.51457 -17.616 -52.4971 -25.5752 -6.88442 -23.8082 -37.3998 TIMING: 43773500 CPU: 49209.2, 0.00955983/step Wall: 49209.2, 0.00955983/step, 16.5345 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43773500 1853.2688 10509.4137 6863.5797 96.0528 -81675.2838 725.5156 0.0000 0.0000 24453.0984 -37174.3549 310.7532 -61627.4533 -37002.8340 309.3974 -83.8840 -30.4875 350224.6422 -36.6200 -36.7976 LDB: ============= START OF LOAD BALANCING ============== 49213.3 LDB: ============== END OF LOAD BALANCING =============== 49213.3 LDB: =============== DONE WITH MIGRATION ================ 49213.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49213.7 LDB: Largest compute 78 load 0.040769 is 12.3% of average load 0.330874 LDB: Average compute 0.012476 is 3.8% of average load 0.330874 LDB: TIME 49213.7 LOAD: AVG 0.330874 MAX 0.356422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49213.7 LOAD: AVG 0.330874 MAX 0.356422 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49213.7 LOAD: AVG 0.330874 MAX 0.350452 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49213.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49213.7 PRESSURE: 43774000 289.708 43.8577 -28.4742 43.8577 -126.705 103.956 -28.4742 103.956 -299.97 GPRESSURE: 43774000 336.823 -47.647 -150.599 62.0962 -127.64 92.2797 47.6215 18.2745 -304.459 PRESSAVG: 43774000 -8.0252 38.8641 56.589 38.8641 -23.6603 18.8093 56.589 18.8093 -3.13594 GPRESSAVG: 43774000 -4.89902 36.9798 55.8056 39.2199 -23.8555 18.9693 55.3306 19.7788 -2.46556 TIMING: 43774000 CPU: 49214, 0.00962067/step Wall: 49214, 0.00962067/step, 16.6384 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43774000 1902.5121 10339.6180 6842.4705 88.7481 -81537.0838 819.5888 0.0000 0.0000 24432.6463 -37111.4999 310.4932 -61544.1462 -36933.2021 309.8663 -45.6555 -31.7589 350367.0725 -11.6071 -10.4067 PRESSURE: 43774500 -289.495 247.82 -85.8933 247.82 -923.509 -100.613 -85.8933 -100.613 -574.068 GPRESSURE: 43774500 -266.313 275.88 23.0171 249.901 -863.892 -34.9473 27.7515 -174.642 -567.037 PRESSAVG: 43774500 55.2794 -22.0782 -27.6398 -22.0782 -12.1282 49.6673 -27.6398 49.6673 28.9205 GPRESSAVG: 43774500 52.8531 -18.3091 -27.7066 -19.2237 -10.4601 48.7164 -27.5276 50.6526 28.9274 TIMING: 43774500 CPU: 49218.8, 0.00959577/step Wall: 49218.8, 0.00959577/step, 16.594 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43774500 1941.3155 10479.8972 6895.0494 89.3439 -81275.1818 490.8037 0.0000 0.0000 24350.6106 -37028.1615 309.4507 -61378.7720 -36848.6836 310.4050 -595.6908 -565.7473 350867.0568 24.0239 23.7734 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 297.212 -64.4397 -120.105 -64.4397 -51.5548 217.881 -120.105 217.881 410.83 GPRESSURE: 43775000 291.632 49.6804 -123.818 -32.0971 144.436 224.183 -148.617 158.166 293.494 PRESSAVG: 43775000 49.7351 20.4694 -39.0846 20.4694 -58.9687 -18.734 -39.0846 -18.734 -7.93006 GPRESSAVG: 43775000 49.3232 19.5561 -38.4683 20.8473 -59.7844 -19.3139 -39.3812 -17.6302 -6.95181 TIMING: 43775000 CPU: 49223.6, 0.00965067/step Wall: 49223.6, 0.00965067/step, 16.6876 hours remaining, 3945.199219 MB of memory 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 1889.3338 10495.2490 6817.0926 79.7101 -81545.1379 569.8371 0.0000 0.0000 24346.2586 -37347.6567 309.3954 -61693.9153 -37169.2548 310.0235 218.8290 243.1875 349708.8118 -5.7212 -5.8043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43775000 LDB: ============= START OF LOAD BALANCING ============== 49228.8 LDB: ============== END OF LOAD BALANCING =============== 49228.8 LDB: =============== DONE WITH MIGRATION ================ 49228.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49229.2 LDB: Largest compute 119 load 0.042154 is 12.8% of average load 0.330595 LDB: Average compute 0.012485 is 3.8% of average load 0.330595 LDB: TIME 49229.2 LOAD: AVG 0.330595 MAX 0.353981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49229.2 LOAD: AVG 0.330595 MAX 0.353981 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49229.2 LOAD: AVG 0.330595 MAX 0.349715 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49229.2 LDB: =============== DONE WITH MIGRATION ================ 49229.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43775500 -355.039 438.678 248.416 438.678 -192.44 65.5004 248.416 65.5004 519.044 GPRESSURE: 43775500 -214.652 323.787 220.21 408.216 -240.382 71.7591 374.486 21.6092 412.251 PRESSAVG: 43775500 12.7785 -10.3062 -22.3126 -10.3062 41.4958 -19.7598 -22.3126 -19.7598 -3.72377 GPRESSAVG: 43775500 12.0878 -8.34304 -24.3902 -10.1123 42.4071 -19.8738 -22.3971 -19.0115 -2.64163 TIMING: 43775500 CPU: 49228.6, 0.00987596/step Wall: 49228.6, 0.00987595/step, 17.0758 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43775500 1872.5380 10498.8516 6831.0000 97.0479 -81486.2696 716.9533 0.0000 0.0000 24357.0637 -37112.8152 309.5327 -61469.8789 -36941.3214 309.3561 -9.4785 -14.2610 351982.2805 16.8502 17.2844 PRESSURE: 43776000 162.515 -106.51 -63.5026 -106.51 419.306 117.132 -63.5026 117.132 770.342 GPRESSURE: 43776000 200.607 -118.417 2.35912 53.9755 410.66 46.8064 -91.262 56.1307 780.23 PRESSAVG: 43776000 -34.4467 -32.4939 31.2646 -32.4939 47.0293 -40.9056 31.2646 -40.9056 -0.372016 GPRESSAVG: 43776000 -36.2363 -31.2373 30.0315 -31.0865 45.2815 -40.4794 31.3664 -40.3793 -0.969458 TIMING: 43776000 CPU: 49233.4, 0.00968548/step Wall: 49233.4, 0.00968548/step, 16.7451 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43776000 1858.3075 10368.9332 6889.6855 81.5976 -81574.2947 746.6645 0.0000 0.0000 24288.3306 -37340.7759 308.6593 -61629.1065 -37159.4571 309.7245 450.7210 463.8322 349926.1087 4.0702 2.6919 PRESSURE: 43776500 -81.1574 202.443 180.37 202.443 -334.15 -69.4921 180.37 -69.4921 205.005 GPRESSURE: 43776500 -151.903 206.331 36.0247 173.393 -274.504 -52.0388 -53.4902 -47.8838 253.62 PRESSAVG: 43776500 54.0866 2.93227 0.111795 2.93227 -9.93706 -17.1036 0.111795 -17.1036 0.181732 GPRESSAVG: 43776500 55.1888 3.0428 -0.700248 1.75078 -8.89531 -17.8189 1.01537 -15.8847 0.274515 TIMING: 43776500 CPU: 49238.3, 0.00972495/step Wall: 49238.3, 0.00972495/step, 16.812 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43776500 1872.5022 10506.9626 6843.3328 92.5699 -81278.9172 497.6319 0.0000 0.0000 24330.5456 -37135.3723 309.1957 -61465.9179 -36960.2090 309.7451 -70.1011 -57.5956 351682.4763 14.7771 15.5227 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 78 load 0.047497 is 14.4% of average load 0.328960 LDB: Average compute 0.012446 is 3.8% of average load 0.328960 LDB: TIME 49244.7 LOAD: AVG 0.32896 MAX 0.359026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49244.7 LOAD: AVG 0.32896 MAX 0.359026 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49244.7 LOAD: AVG 0.32896 MAX 0.348156 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49244.7 LDB: =============== DONE WITH MIGRATION ================ 49244.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43777000 184.188 224.808 9.31437 224.808 330.331 379.922 9.31437 379.922 -88.7021 GPRESSURE: 43777000 215.353 206.981 -48.619 252.214 333.575 538.145 68.266 340.102 -83.3213 PRESSAVG: 43777000 -24.6446 17.4461 -18.4299 17.4461 57.6032 10.877 -18.4299 10.877 -52.3483 GPRESSAVG: 43777000 -24.6448 18.6552 -20.4628 17.6789 58.079 11.6103 -19.6505 10.458 -51.5308 TIMING: 43777000 CPU: 49243.1, 0.00973473/step Wall: 49243.1, 0.00973473/step, 16.8276 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43777000 1945.1273 10454.6548 6858.1293 82.5340 -81233.5407 633.4512 0.0000 0.0000 24409.9072 -36849.7369 310.2043 -61259.6441 -36677.8586 311.2196 141.9389 155.2023 351428.2884 -6.4632 -6.0322 PRESSURE: 43777500 -129.006 116.203 11.7982 116.203 46.1916 91.2555 11.7982 91.2555 -230.827 GPRESSURE: 43777500 -20.7649 -84.6112 -108.736 10.6622 6.01666 41.6113 -168.404 -115.739 -217.268 PRESSAVG: 43777500 -28.0408 19.323 -6.80425 19.323 9.04497 54.7627 -6.80425 54.7627 -31.141 GPRESSAVG: 43777500 -28.1551 19.4355 -5.81795 19.9388 11.1109 52.502 -5.93305 54.5471 -29.5464 TIMING: 43777500 CPU: 49248, 0.00967398/step Wall: 49248, 0.00967398/step, 16.7212 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43777500 1903.1617 10468.4365 6875.3300 85.1881 -81425.4099 682.6921 0.0000 0.0000 24495.3838 -36915.2177 311.2905 -61410.6015 -36742.6456 310.5969 -104.5473 -77.3388 350403.7956 -16.7123 -15.5302 PRESSURE: 43778000 -442.893 152.319 253.682 152.319 58.8575 67.7168 253.682 67.7168 191.707 GPRESSURE: 43778000 -352.056 123.904 255.306 65.9599 118.561 227.257 59.2514 11.0421 128.941 PRESSAVG: 43778000 17.7503 -35.2415 -67.3718 -35.2415 -20.8248 -6.94412 -67.3718 -6.94412 17.8524 GPRESSAVG: 43778000 17.2573 -34.0105 -67.0894 -36.7153 -19.7962 -8.77542 -67.5364 -8.64393 15.5612 TIMING: 43778000 CPU: 49252.8, 0.00968798/step Wall: 49252.8, 0.00968798/step, 16.7441 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43778000 1940.9512 10366.3432 6829.2117 91.2674 -81539.2105 627.2494 0.0000 0.0000 24533.5242 -37150.6634 311.7752 -61684.1876 -36975.9916 310.6465 -64.1096 -34.8513 350256.9420 4.9260 4.3408 PRESSURE: 43778500 -653.436 -139.223 -33.5424 -139.223 191.102 -43.8313 -33.5424 -43.8313 143.694 GPRESSURE: 43778500 -677.798 4.17935 -101.999 -255.983 219.849 6.08195 9.91928 3.96233 180.001 PRESSAVG: 43778500 25.9432 -42.0219 -64.2164 -42.0219 35.4036 58.2995 -64.2164 58.2995 11.9765 GPRESSAVG: 43778500 24.6483 -40.3712 -62.3348 -41.6285 34.8031 58.842 -63.1644 61.2385 13.3529 TIMING: 43778500 CPU: 49257.6, 0.0096017/step Wall: 49257.6, 0.0096017/step, 16.5936 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43778500 1869.5640 10437.6183 6824.2701 94.1065 -81339.5238 416.7835 0.0000 0.0000 24231.8921 -37465.2894 307.9420 -61697.1814 -37284.9872 309.7559 -106.2134 -92.6493 349151.7436 24.4411 24.2681 LDB: ============= START OF LOAD BALANCING ============== 49259.8 LDB: ============== END OF LOAD BALANCING =============== 49259.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49259.8 LDB: ============= START OF LOAD BALANCING ============== 49260.2 LDB: Largest compute 78 load 0.043138 is 13.1% of average load 0.329697 LDB: Average compute 0.012480 is 3.8% of average load 0.329697 LDB: TIME 49260.2 LOAD: AVG 0.329697 MAX 0.354311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49260.2 LOAD: AVG 0.329697 MAX 0.354311 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49260.2 LOAD: AVG 0.329697 MAX 0.349224 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49260.2 LDB: =============== DONE WITH MIGRATION ================ 49260.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43779000 275.412 145.945 17.0381 145.945 -187.502 260.317 17.0381 260.317 87.7342 GPRESSURE: 43779000 364.035 49.8953 -141.766 61.5909 -151.377 183.647 -19.7919 261.058 81.5937 PRESSAVG: 43779000 5.37411 -29.2322 26.9234 -29.2322 8.8654 65.7478 26.9234 65.7478 13.949 GPRESSAVG: 43779000 6.40537 -28.0801 26.3874 -28.3076 10.1333 67.3241 25.8563 64.6516 12.7711 TIMING: 43779000 CPU: 49262.5, 0.00968988/step Wall: 49262.5, 0.00968988/step, 16.7446 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43779000 1841.9122 10408.8713 6830.2377 95.7065 -81773.5078 737.0946 0.0000 0.0000 24416.4860 -37443.1994 310.2879 -61859.6855 -37262.4771 309.1849 58.5480 98.0839 350095.3052 9.3962 9.7699 PRESSURE: 43779500 630.894 46.7869 -86.692 46.7869 -481.156 234.672 -86.692 234.672 -622.259 GPRESSURE: 43779500 403.572 220.336 -68.4232 87.5203 -375.274 155.529 -138.119 203.303 -401.73 PRESSAVG: 43779500 63.2327 4.65274 0.690678 4.65274 -2.57472 33.2361 0.690678 33.2361 0.472858 GPRESSAVG: 43779500 63.2293 4.8147 2.21136 5.8666 -1.14744 31.4044 1.49153 35.4436 -0.503731 TIMING: 43779500 CPU: 49267.3, 0.00968369/step Wall: 49267.3, 0.00968369/step, 16.7326 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43779500 1885.8719 10386.4198 6872.1032 85.9652 -81399.3563 588.7375 0.0000 0.0000 24275.5941 -37304.6646 308.4974 -61580.2587 -37124.9275 309.3166 -157.5070 -124.4770 349612.7072 20.3770 20.5260 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 93.0598 62.2832 -199.042 62.2832 -59.5314 -90.6962 -199.042 -90.6962 462.734 GPRESSURE: 43780000 161.546 21.7239 -181.339 -79.7618 -91.3444 -91.7432 -242.864 -88.2703 463.971 PRESSAVG: 43780000 -39.0878 -1.97757 7.32539 -1.97757 22.7021 46.6264 7.32539 46.6264 30.6063 GPRESSAVG: 43780000 -39.9772 -4.27858 8.70751 -1.51237 22.6662 47.3189 6.73676 46.652 29.6476 TIMING: 43780000 CPU: 49272.1, 0.00968445/step Wall: 49272.1, 0.00968445/step, 16.7326 hours remaining, 3945.199219 MB of memory 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 1882.3684 10484.7563 6809.1108 93.9084 -81297.2469 576.8387 0.0000 0.0000 24303.9027 -37146.3616 308.8572 -61450.2643 -36976.5586 310.0239 165.4209 178.0577 349716.7955 4.7402 4.1122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43780000 LDB: ============= START OF LOAD BALANCING ============== 49275.3 LDB: ============== END OF LOAD BALANCING =============== 49275.3 LDB: =============== DONE WITH MIGRATION ================ 49275.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49275.7 LDB: Largest compute 2548 load 0.040973 is 12.4% of average load 0.330795 LDB: Average compute 0.012462 is 3.8% of average load 0.330795 LDB: TIME 49275.7 LOAD: AVG 0.330795 MAX 0.3583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49275.7 LOAD: AVG 0.330795 MAX 0.3583 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49275.7 LOAD: AVG 0.330795 MAX 0.349422 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49275.7 LDB: =============== DONE WITH MIGRATION ================ 49275.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43780500 -113.361 -147.882 75.9366 -147.882 355.586 62.8236 75.9366 62.8236 237.153 GPRESSURE: 43780500 -30.9629 -154.787 4.67255 -155.265 400.148 94.3768 -12.5048 16.1298 123.049 PRESSAVG: 43780500 3.5704 51.1355 -19.6682 51.1355 25.8031 -14.7707 -19.6682 -14.7707 -23.9479 GPRESSAVG: 43780500 4.52647 51.1119 -21.3387 50.7834 26.6422 -12.5773 -20.8073 -14.4228 -24.4713 TIMING: 43780500 CPU: 49277, 0.00970371/step Wall: 49277, 0.0097037/step, 16.7645 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43780500 1919.8422 10424.9772 6869.0416 83.2951 -81578.2932 836.9168 0.0000 0.0000 24327.9406 -37116.2797 309.1626 -61444.2203 -36930.9959 310.1986 159.7928 164.0779 349866.4160 1.8085 2.2324 PRESSURE: 43781000 -147.535 -56.3962 50.1513 -56.3962 -380.357 23.1925 50.1513 23.1925 -299.551 GPRESSURE: 43781000 -113.218 17.7851 112.788 74.9795 -391.79 144.115 28.2908 -131.47 -195.242 PRESSAVG: 43781000 34.6021 -17.5146 5.60717 -17.5146 -50.6099 -4.90523 5.60717 -4.90523 -2.50245 GPRESSAVG: 43781000 32.9519 -18.1616 6.01055 -16.9468 -51.4836 -5.31893 7.04166 -5.24536 0.526581 TIMING: 43781000 CPU: 49281.8, 0.00963951/step Wall: 49281.8, 0.00963952/step, 16.6523 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43781000 1908.6540 10549.2775 6871.2997 95.1838 -81357.1444 695.1771 0.0000 0.0000 24434.2633 -36803.2890 310.5138 -61237.5523 -36635.9100 311.1271 -275.8145 -233.4168 351319.1051 -6.1701 -6.0017 PRESSURE: 43781500 -19.7247 41.1519 -243.924 41.1519 -355.853 63.7794 -243.924 63.7794 289.913 GPRESSURE: 43781500 31.6742 -121.263 -240.952 26.0922 -272.201 111.312 -173.33 101.226 232.815 PRESSAVG: 43781500 67.9498 -55.2081 -22.6832 -55.2081 -36.8892 -31.3713 -22.6832 -31.3713 4.91669 GPRESSAVG: 43781500 69.6686 -55.6976 -21.9265 -56.4024 -37.5774 -31.2385 -23.2099 -29.4616 5.10071 TIMING: 43781500 CPU: 49286.7, 0.009691/step Wall: 49286.7, 0.009691/step, 16.7399 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43781500 1921.8378 10396.6075 6861.8853 91.9496 -81563.7085 767.0116 0.0000 0.0000 24512.7648 -37011.6520 311.5114 -61524.4168 -36833.4319 311.2270 -28.5548 -2.5706 349444.0283 11.9924 12.3973 LDB: ============= START OF LOAD BALANCING ============== 49290.8 LDB: ============== END OF LOAD BALANCING =============== 49290.8 LDB: =============== DONE WITH MIGRATION ================ 49290.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49291.2 LDB: Largest compute 77 load 0.041825 is 12.7% of average load 0.329605 LDB: Average compute 0.012517 is 3.8% of average load 0.329605 LDB: TIME 49291.2 LOAD: AVG 0.329605 MAX 0.356187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49291.2 LOAD: AVG 0.329605 MAX 0.356187 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49291.2 LOAD: AVG 0.329605 MAX 0.348739 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49291.2 LDB: =============== DONE WITH MIGRATION ================ 49291.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43782000 490.108 -54.8269 53.2817 -54.8269 -393.357 -133.849 53.2817 -133.849 -148.229 GPRESSURE: 43782000 430.752 -122.797 -45.4067 58.278 -295.385 -88.7521 85.5399 -282.256 -143.328 PRESSAVG: 43782000 30.7267 -63.0772 -43.0528 -63.0772 23.8358 51.653 -43.0528 51.653 37.8426 GPRESSAVG: 43782000 31.6072 -61.8892 -42.8172 -61.7293 24.8765 51.3692 -45.1413 52.5463 35.5056 TIMING: 43782000 CPU: 49291.5, 0.00969533/step Wall: 49291.5, 0.00969533/step, 16.746 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43782000 1956.5733 10427.3093 6840.0018 81.6469 -81464.9753 613.0797 0.0000 0.0000 24625.4129 -36920.9514 312.9430 -61546.3643 -36749.7574 310.8439 -17.1590 -2.6539 351602.1625 30.8017 30.6631 PRESSURE: 43782500 -7.49752 113.91 132.538 113.91 154.94 55.3581 132.538 55.3581 -378.573 GPRESSURE: 43782500 -23.6166 126.569 64.5439 241.278 148.497 90.2415 38.8981 -110.943 -268.562 PRESSAVG: 43782500 26.5099 1.49635 -6.21978 1.49635 32.9211 33.4252 -6.21978 33.4252 4.87612 GPRESSAVG: 43782500 25.5436 5.11139 -5.77316 -0.394734 30.3182 32.6007 -7.10501 34.5773 5.09693 TIMING: 43782500 CPU: 49296.4, 0.00972706/step Wall: 49296.4, 0.00972706/step, 16.7994 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43782500 1892.4732 10434.4450 6855.2634 90.5659 -81464.9183 611.7084 0.0000 0.0000 24449.7213 -37130.7411 310.7102 -61580.4624 -36941.0808 311.2080 -77.0432 -47.8941 349958.0083 21.4357 20.3196 PRESSURE: 43783000 233.427 -64.1209 30.7978 -64.1209 -98.2123 137.189 30.7978 137.189 -38.6278 GPRESSURE: 43783000 178.377 -68.1064 -7.40116 -57.6265 -102.007 154.588 180.831 79.694 66.4037 PRESSAVG: 43783000 14.811 -79.8813 -36.0642 -79.8813 -46.2238 -26.2723 -36.0642 -26.2723 -8.45671 GPRESSAVG: 43783000 15.2733 -80.1203 -35.5791 -79.4962 -46.6168 -25.8966 -33.2065 -27.9944 -8.23782 TIMING: 43783000 CPU: 49301.2, 0.009697/step Wall: 49301.2, 0.009697/step, 16.7462 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43783000 1970.3959 10500.8266 6893.3768 95.1902 -81585.1048 678.8175 0.0000 0.0000 24370.9943 -37075.5034 309.7098 -61446.4977 -36901.5833 310.6390 32.1957 47.5913 349223.8764 -13.2898 -13.1938 LDB: ============= START OF LOAD BALANCING ============== 49306.3 LDB: ============== END OF LOAD BALANCING =============== 49306.3 LDB: =============== DONE WITH MIGRATION ================ 49306.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49306.7 LDB: Largest compute 2577 load 0.042876 is 12.9% of average load 0.331684 LDB: Average compute 0.012536 is 3.8% of average load 0.331684 LDB: TIME 49306.7 LOAD: AVG 0.331684 MAX 0.361424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49306.7 LOAD: AVG 0.331684 MAX 0.361424 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49306.7 LOAD: AVG 0.331684 MAX 0.350965 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49306.7 LDB: =============== DONE WITH MIGRATION ================ 49306.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43783500 -199.659 -156.314 -29.7552 -156.314 -579.464 -205.553 -29.7552 -205.553 237.368 GPRESSURE: 43783500 -160.318 -200.467 8.09208 -160.627 -571.334 2.12157 56.5194 -152.1 285.492 PRESSAVG: 43783500 2.06529 -16.3878 13.9556 -16.3878 6.81575 -3.56003 13.9556 -3.56003 -22.0289 GPRESSAVG: 43783500 4.09002 -16.4606 15.0553 -18.45 6.54937 -1.75301 12.3539 -3.74975 -21.1784 TIMING: 43783500 CPU: 49306.1, 0.00974232/step Wall: 49306.1, 0.00974232/step, 16.8231 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43783500 1884.8319 10468.5084 6863.2343 94.2253 -81420.0006 529.3707 0.0000 0.0000 24390.4199 -37189.4100 309.9566 -61579.8299 -37001.8360 310.3119 -180.5849 -148.7201 350029.8145 -4.3826 -3.5130 PRESSURE: 43784000 519.048 71.3942 -31.8128 71.3942 -13.1763 303.929 -31.8128 303.929 325.981 GPRESSURE: 43784000 483.956 137.096 -192.442 2.17765 78.966 440.481 -11.7311 421.706 348.683 PRESSAVG: 43784000 11.9303 -5.15107 16.6414 -5.15107 49.8299 -16.3319 16.6414 -16.3319 -32.1515 GPRESSAVG: 43784000 11.1082 -5.68478 15.3322 -4.30761 48.9856 -17.3831 15.2846 -18.4719 -31.3299 TIMING: 43784000 CPU: 49310.9, 0.00965705/step Wall: 49310.9, 0.00965705/step, 16.6745 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43784000 1892.4697 10339.2746 6840.2809 83.1305 -81870.3377 896.2066 0.0000 0.0000 24417.3590 -37401.6165 310.2990 -61818.9755 -37225.9853 310.1606 277.2842 303.8686 350084.3850 9.8696 9.5880 PRESSURE: 43784500 35.8455 339.222 -5.13355 339.222 -323.18 151.591 -5.13355 151.591 -239.572 GPRESSURE: 43784500 107.81 316.587 -1.63195 370.873 -365.891 220.624 -238.347 118.988 -213.023 PRESSAVG: 43784500 -21.5898 -4.9579 -27.1132 -4.9579 11.1013 36.9627 -27.1132 36.9627 -14.6225 GPRESSAVG: 43784500 -22.7694 -4.5637 -26.7189 -2.9419 11.5927 38.0185 -28.0913 35.6917 -15.7217 TIMING: 43784500 CPU: 49315.7, 0.00962659/step Wall: 49315.7, 0.00962659/step, 16.6206 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43784500 1917.6021 10352.3090 6863.5830 94.9006 -81615.8593 653.3856 0.0000 0.0000 24404.8327 -37329.2462 310.1398 -61734.0790 -37161.0087 308.8021 -175.6356 -157.0346 350453.9154 -8.3703 -8.9661 LDB: ============= START OF LOAD BALANCING ============== 49321.8 LDB: ============== END OF LOAD BALANCING =============== 49321.8 LDB: =============== DONE WITH MIGRATION ================ 49321.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49322.2 LDB: Largest compute 78 load 0.042708 is 12.9% of average load 0.329956 LDB: Average compute 0.012483 is 3.8% of average load 0.329956 LDB: TIME 49322.2 LOAD: AVG 0.329956 MAX 0.3536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49322.2 LOAD: AVG 0.329956 MAX 0.3536 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49322.2 LOAD: AVG 0.329956 MAX 0.348785 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49322.2 LDB: =============== DONE WITH MIGRATION ================ 49322.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43785000 WRITING COORDINATES TO RESTART FILE AT STEP 43785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43785000 -27.1201 340.818 -347.663 340.818 156.436 306.467 -347.663 306.467 752.083 GPRESSURE: 43785000 49.3254 341.005 -429.222 358.114 125.512 129.326 -222.98 94.309 765.14 PRESSAVG: 43785000 49.1303 1.58129 -64.7339 1.58129 -59.065 13.4812 -64.7339 13.4812 12.135 GPRESSAVG: 43785000 49.3685 3.97461 -64.3457 0.463756 -58.1092 11.4743 -64.6929 14.5264 11.1133 TIMING: 43785000 CPU: 49320.6, 0.00975133/step Wall: 49320.6, 0.00975133/step, 16.8346 hours remaining, 3945.199219 MB of memory 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 1893.6605 10349.8777 6905.0589 103.8228 -81567.7245 736.8659 0.0000 0.0000 24564.8344 -37013.6042 312.1731 -61578.4387 -36835.9496 309.8675 293.7996 313.3257 350120.7564 0.7334 0.7908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43785000 PRESSURE: 43785500 0.351107 127.815 219.066 127.815 -696.95 247.908 219.066 247.908 44.3035 GPRESSURE: 43785500 -20.5596 197.421 183.302 17.7107 -582.307 280.705 303.422 444.957 60.8814 PRESSAVG: 43785500 36.8743 20.4081 -31.3545 20.4081 -1.69494 -24.2958 -31.3545 -24.2958 2.32623 GPRESSAVG: 43785500 35.6834 21.5663 -30.0417 19.5172 -1.65087 -24.3927 -30.5173 -23.5132 2.06574 TIMING: 43785500 CPU: 49325.5, 0.00967138/step Wall: 49325.5, 0.00967138/step, 16.6952 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43785500 1914.6974 10463.9832 6929.1553 95.6701 -81681.0905 733.5065 0.0000 0.0000 24357.9525 -37186.1255 309.5440 -61544.0780 -37012.1070 310.6735 -217.4319 -180.6619 348889.9925 12.5019 12.0328 PRESSURE: 43786000 324.352 144.807 473.271 144.807 72.7781 -107.651 473.271 -107.651 767.745 GPRESSURE: 43786000 233.804 90.4294 619.039 143.435 157.14 -144.95 284.258 -5.03019 875.935 PRESSAVG: 43786000 51.0114 -45.4233 -41.2699 -45.4233 -20.0682 31.1418 -41.2699 31.1418 20.9971 GPRESSAVG: 43786000 51.8816 -45.1125 -41.7233 -45.5028 -22.0966 31.4502 -42.2241 30.4826 22.1062 TIMING: 43786000 CPU: 49330.3, 0.00966153/step Wall: 49330.3, 0.00966153/step, 16.6769 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43786000 1907.2193 10476.8759 6869.5360 80.9800 -81872.3124 956.1248 0.0000 0.0000 24590.7765 -36990.7999 312.5028 -61581.5764 -36804.1236 310.7713 388.2915 422.2931 350187.5102 17.3134 17.2971 PRESSURE: 43786500 192.212 173.963 312.814 173.963 -387.757 153.267 312.814 153.267 -227.048 GPRESSURE: 43786500 236.237 80.3918 152.358 159.784 -265.637 101.303 184.032 54.5665 -356.988 PRESSAVG: 43786500 3.75116 -8.13576 39.6631 -8.13576 -90.0396 -20.565 39.6631 -20.565 11.5804 GPRESSAVG: 43786500 4.66046 -9.52984 39.3309 -10.4667 -88.3308 -20.5449 41.219 -19.2079 10.8072 TIMING: 43786500 CPU: 49335.1, 0.00973292/step Wall: 49335.1, 0.00973292/step, 16.7987 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43786500 1885.6307 10575.4659 6886.5912 87.2209 -81396.2605 509.1555 0.0000 0.0000 24356.3038 -37095.8925 309.5231 -61452.1963 -36916.1560 310.5636 -140.8642 -128.7958 349405.2757 -24.9027 -24.2877 LDB: ============= START OF LOAD BALANCING ============== 49337.3 LDB: ============== END OF LOAD BALANCING =============== 49337.3 LDB: =============== DONE WITH MIGRATION ================ 49337.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49337.7 LDB: Largest compute 78 load 0.043756 is 13.3% of average load 0.329915 LDB: Average compute 0.012533 is 3.8% of average load 0.329915 LDB: TIME 49337.7 LOAD: AVG 0.329915 MAX 0.356559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49337.7 LOAD: AVG 0.329915 MAX 0.356559 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49337.7 LOAD: AVG 0.329915 MAX 0.349506 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49337.7 LDB: =============== DONE WITH MIGRATION ================ 49337.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43787000 -129.892 39.3083 -421.106 39.3083 -4.59288 -143.648 -421.106 -143.648 -611.26 GPRESSURE: 43787000 -164.18 253.215 -332.012 -211.547 -120.946 -140.664 -248.936 -213.405 -403.813 PRESSAVG: 43787000 40.9573 35.6049 4.96023 35.6049 -34.7984 -17.1714 4.96023 -17.1714 0.132164 GPRESSAVG: 43787000 42.6434 39.9674 7.51393 34.4985 -37.3505 -17.5239 3.1722 -18.7614 -0.823564 TIMING: 43787000 CPU: 49340, 0.00971973/step Wall: 49340, 0.00971973/step, 16.7746 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43787000 1881.9044 10485.1808 6793.1018 96.3570 -81388.5863 462.4362 0.0000 0.0000 24219.4947 -37450.1114 307.7845 -61669.6061 -37269.5556 310.2291 -248.5816 -229.6462 349486.7035 2.0970 1.4898 PRESSURE: 43787500 356.683 107.038 -183.886 107.038 75.8679 78.4567 -183.886 78.4567 -52.4566 GPRESSURE: 43787500 425.083 261.922 -136.966 -21.6894 103.375 -53.5759 80.0963 78.9064 -55.5205 PRESSAVG: 43787500 85.6086 4.84893 13.7034 4.84893 -59.5454 -21.9813 13.7034 -21.9813 -2.37027 GPRESSAVG: 43787500 84.8553 2.13668 12.2321 6.00677 -59.8265 -23.446 12.199 -21.3375 -2.22487 TIMING: 43787500 CPU: 49344.8, 0.0096125/step Wall: 49344.8, 0.0096125/step, 16.5882 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43787500 1867.8659 10411.5712 6869.3075 93.4453 -81242.6299 614.0788 0.0000 0.0000 24417.4617 -36968.8995 310.3003 -61386.3612 -36795.1707 309.6800 126.6980 157.6459 349231.1316 7.8977 7.6013 PRESSURE: 43788000 20.5136 -64.9563 -384.77 -64.9563 -357.786 15.142 -384.77 15.142 275.629 GPRESSURE: 43788000 104.349 -2.45276 -335.35 -110.856 -358.141 -84.1181 -196.095 7.31807 295.812 PRESSAVG: 43788000 63.3877 19.226 -48.7411 19.226 -48.6554 -25.2875 -48.7411 -25.2875 5.74917 GPRESSAVG: 43788000 63.2137 18.1552 -48.2315 24.1104 -47.0725 -24.7609 -47.2878 -23.5839 5.04557 TIMING: 43788000 CPU: 49349.6, 0.00965929/step Wall: 49349.6, 0.00965929/step, 16.6676 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43788000 1906.4260 10492.1459 6824.5478 106.8820 -81113.0496 507.5973 0.0000 0.0000 24421.9593 -36853.4914 310.3574 -61275.4506 -36683.5920 310.2322 -20.5477 14.0066 351749.7147 6.8271 7.0623 LDB: ============= START OF LOAD BALANCING ============== 49352.8 LDB: ============== END OF LOAD BALANCING =============== 49352.8 LDB: =============== DONE WITH MIGRATION ================ 49352.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49353.2 LDB: Largest compute 78 load 0.042962 is 13.1% of average load 0.329098 LDB: Average compute 0.012442 is 3.8% of average load 0.329098 LDB: TIME 49353.2 LOAD: AVG 0.329098 MAX 0.351493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49353.2 LOAD: AVG 0.329098 MAX 0.351493 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49353.2 LOAD: AVG 0.329098 MAX 0.348253 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49353.2 LDB: =============== DONE WITH MIGRATION ================ 49353.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43788500 -103.932 19.0185 163.386 19.0185 -203.674 -326.197 163.386 -326.197 -133.405 GPRESSURE: 43788500 -108.398 172.2 118.65 -64.9473 -204.879 -168.747 108.678 -314.757 -124.194 PRESSAVG: 43788500 6.31348 -42.1404 -18.0634 -42.1404 32.8159 2.0759 -18.0634 2.0759 5.14384 GPRESSAVG: 43788500 8.35689 -43.1577 -17.2672 -42.4271 32.6919 2.55286 -17.587 3.08024 4.80325 TIMING: 43788500 CPU: 49354.5, 0.00964541/step Wall: 49354.5, 0.00964541/step, 16.6423 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43788500 1851.9281 10473.6912 6852.7997 73.0463 -81243.2568 418.0266 0.0000 0.0000 24371.2942 -37202.4706 309.7136 -61573.7648 -37018.3705 310.2528 -147.0039 -145.8236 350269.8628 14.7577 15.2840 PRESSURE: 43789000 46.3795 198.795 114.972 198.795 -128.227 260.272 114.972 260.272 -86.8544 GPRESSURE: 43789000 75.6021 239.158 297.896 155.575 -55.3602 156.076 71.5693 319.358 -81.3337 PRESSAVG: 43789000 53.7219 45.0801 -30.3569 45.0801 -48.3691 -30.9292 -30.3569 -30.9292 9.54771 GPRESSAVG: 43789000 54.3407 45.0333 -27.084 44.3177 -50.4049 -29.3025 -28.9958 -28.918 11.5325 TIMING: 43789000 CPU: 49359.3, 0.00965577/step Wall: 49359.3, 0.00965577/step, 16.6589 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43789000 1944.3892 10325.6455 6816.0571 87.8619 -81796.8803 836.5491 0.0000 0.0000 24500.0347 -37286.3427 311.3496 -61786.3774 -37106.0226 309.5376 -56.2339 -20.3639 351222.6352 4.9668 5.1561 PRESSURE: 43789500 479.715 195.439 -163.379 195.439 -317.806 196.227 -163.379 196.227 138.693 GPRESSURE: 43789500 377.862 148.156 -216.96 162.079 -161.319 231.418 -242.081 108.879 211.296 PRESSAVG: 43789500 106.523 -15.0422 -23.8236 -15.0422 -27.2567 22.7259 -23.8236 22.7259 -4.99749 GPRESSAVG: 43789500 106.422 -12.9686 -23.6186 -17.1735 -25.7473 24.7544 -24.2538 20.9267 -3.01738 TIMING: 43789500 CPU: 49364.1, 0.00967259/step Wall: 49364.1, 0.00967259/step, 16.6866 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43789500 1942.1231 10528.8676 6889.7456 108.8815 -81568.4581 666.4689 0.0000 0.0000 24427.2001 -37005.1713 310.4240 -61432.3714 -36819.6315 309.9556 100.2006 142.6128 349380.9167 24.7564 25.8857 LDB: ============= START OF LOAD BALANCING ============== 49368.2 LDB: ============== END OF LOAD BALANCING =============== 49368.2 LDB: =============== DONE WITH MIGRATION ================ 49368.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49368.6 LDB: Largest compute 2569 load 0.041496 is 12.6% of average load 0.329386 LDB: Average compute 0.012459 is 3.8% of average load 0.329386 LDB: TIME 49368.6 LOAD: AVG 0.329386 MAX 0.357339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49368.6 LOAD: AVG 0.329386 MAX 0.357339 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49368.6 LOAD: AVG 0.329386 MAX 0.348453 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49368.6 LDB: =============== DONE WITH MIGRATION ================ 49368.6 Info: useSync: 1 useProxySync: 0 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 -64.0603 261.397 126.615 261.397 213.437 -104.265 126.615 -104.265 137.085 GPRESSURE: 43790000 13.424 155.079 156.56 173.125 241.995 -140.463 116.266 -155.089 173.652 PRESSAVG: 43790000 38.7568 -3.60791 20.1858 -3.60791 -39.8005 32.6289 20.1858 32.6289 -30.4081 GPRESSAVG: 43790000 39.3292 -4.20222 18.7851 -1.36277 -40.9133 29.0743 21.4874 35.1336 -30.6298 TIMING: 43790000 CPU: 49369, 0.00964881/step Wall: 49369, 0.00964881/step, 16.6442 hours remaining, 3945.199219 MB of memory 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 1925.0960 10422.1580 6857.7141 87.9349 -81646.7983 665.3755 0.0000 0.0000 24409.5690 -37278.9508 310.2000 -61688.5198 -37090.2753 310.2861 95.4873 143.0234 351004.5037 -10.4839 -10.7380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43790000 PRESSURE: 43790500 -58.8427 34.2671 -480.317 34.2671 -47.1905 42.4787 -480.317 42.4787 -341.256 GPRESSURE: 43790500 -112.967 167.546 -629.56 102.373 85.8309 -33.9511 -409.1 63.1287 -366.723 PRESSAVG: 43790500 46.002 31.9474 -8.07246 31.9474 6.65525 -48.6634 -8.07246 -48.6634 18.097 GPRESSAVG: 43790500 45.5561 32.8703 -8.75819 30.6993 3.86183 -46.4973 -6.98456 -49.7921 18.816 TIMING: 43790500 CPU: 49373.8, 0.0096667/step Wall: 49373.8, 0.0096667/step, 16.6737 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43790500 1898.6637 10449.6003 6891.8956 89.7896 -81640.9714 583.1833 0.0000 0.0000 24436.3966 -37291.4423 310.5409 -61727.8389 -37120.3098 309.8804 -149.0966 -131.2863 349063.4669 23.5848 22.7447 PRESSURE: 43791000 -223.485 -63.7063 110.629 -63.7063 -562.094 -220.501 110.629 -220.501 -140.205 GPRESSURE: 43791000 -313.241 -228.048 110.055 111.48 -400.146 -9.24199 312.11 -189.332 -188.636 PRESSAVG: 43791000 -28.9172 -25.2221 14.696 -25.2221 35.5432 -5.7757 14.696 -5.7757 4.26546 GPRESSAVG: 43791000 -29.1251 -25.5137 15.2609 -26.3152 35.3922 -6.6333 13.7689 -4.73207 2.95969 TIMING: 43791000 CPU: 49378.6, 0.00963902/step Wall: 49378.6, 0.00963902/step, 16.6246 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43791000 1919.5408 10547.5429 6825.0081 88.8843 -81245.5831 425.8628 0.0000 0.0000 24245.5116 -37193.2327 308.1151 -61438.7443 -37017.7473 310.6485 -308.5949 -300.6742 351364.1271 3.6305 3.0756 LDB: ============= START OF LOAD BALANCING ============== 49383.7 LDB: ============== END OF LOAD BALANCING =============== 49383.7 LDB: =============== DONE WITH MIGRATION ================ 49383.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49384.1 LDB: Largest compute 77 load 0.043442 is 13.1% of average load 0.331730 LDB: Average compute 0.012484 is 3.8% of average load 0.331730 LDB: TIME 49384.1 LOAD: AVG 0.33173 MAX 0.361624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49384.1 LOAD: AVG 0.33173 MAX 0.361624 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49384.1 LOAD: AVG 0.33173 MAX 0.350272 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49384.1 LDB: =============== DONE WITH MIGRATION ================ 49384.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43791500 53.1954 133.355 34.744 133.355 163.28 -257.709 34.744 -257.709 -65.9835 GPRESSURE: 43791500 -207.088 106.752 215.88 31.4789 322.268 -370.038 41.4723 -250.109 130.8 PRESSAVG: 43791500 -6.99167 -16.3298 10.3176 -16.3298 28.3271 -19.3755 10.3176 -19.3755 5.5205 GPRESSAVG: 43791500 -7.61968 -16.2423 10.3218 -18.8228 29.4612 -20.924 9.90062 -16.7923 7.44313 TIMING: 43791500 CPU: 49383.5, 0.0097414/step Wall: 49383.5, 0.0097414/step, 16.7999 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43791500 1960.6489 10459.7134 6846.9785 101.5700 -81456.2185 529.8437 0.0000 0.0000 24564.3904 -36993.0736 312.1675 -61557.4640 -36814.9233 310.6373 50.1639 81.9932 348922.4107 8.9520 9.7616 PRESSURE: 43792000 -501.981 -34.7312 13.6208 -34.7312 314.685 276.96 13.6208 276.96 -740.385 GPRESSURE: 43792000 -342.023 -66.5238 37.4258 -31.3267 166.364 169.637 60.263 201.937 -675.474 PRESSAVG: 43792000 -8.20062 16.5177 6.01422 16.5177 3.639 27.2941 6.01422 27.2941 15.8894 GPRESSAVG: 43792000 -7.46642 17.3418 5.69277 16.8689 4.06188 26.9583 7.52834 26.5344 14.3988 TIMING: 43792000 CPU: 49388.3, 0.00970518/step Wall: 49388.3, 0.00970517/step, 16.736 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43792000 1873.1889 10452.5581 6859.1169 86.2698 -81012.2466 323.5143 0.0000 0.0000 24429.3829 -36988.2158 310.4518 -61417.5986 -36794.5061 311.0166 -309.2271 -283.7111 350108.9237 3.7759 3.6648 PRESSURE: 43792500 -612.768 93.5349 -80.3665 93.5349 -799.814 7.21386 -80.3665 7.21386 64.2259 GPRESSURE: 43792500 -714.238 55.7917 -237.091 108.628 -640.698 32.6345 -63.8081 -167.908 -2.69164 PRESSAVG: 43792500 30.6657 36.34 -29.2029 36.34 2.3167 12.8357 -29.2029 12.8357 11.2127 GPRESSAVG: 43792500 29.4148 36.5986 -29.451 37.2615 1.96732 12.663 -28.2847 14.9257 10.9836 TIMING: 43792500 CPU: 49393.1, 0.00959289/step Wall: 49393.1, 0.0095929/step, 16.5411 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43792500 1882.2243 10465.1704 6892.5705 86.1854 -80974.3387 418.4594 0.0000 0.0000 24768.1399 -36461.5888 314.7567 -61229.7287 -36280.1698 312.5373 -449.4523 -452.5427 352426.8520 14.7317 14.1219 LDB: ============= START OF LOAD BALANCING ============== 49399.2 LDB: ============== END OF LOAD BALANCING =============== 49399.2 LDB: =============== DONE WITH MIGRATION ================ 49399.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49399.5 LDB: Largest compute 2569 load 0.042662 is 12.9% of average load 0.329531 LDB: Average compute 0.012443 is 3.8% of average load 0.329531 LDB: TIME 49399.5 LOAD: AVG 0.329531 MAX 0.353279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49399.6 LOAD: AVG 0.329531 MAX 0.353279 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49399.6 LOAD: AVG 0.329531 MAX 0.34839 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49399.6 LDB: =============== DONE WITH MIGRATION ================ 49399.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43793000 480.187 336.575 -6.53058 336.575 -137.096 311.254 -6.53058 311.254 705.674 GPRESSURE: 43793000 442.458 444.537 -10.2302 299.713 -78.1554 284.054 195.852 -60.9983 731.929 PRESSAVG: 43793000 9.51764 90.1997 -18.8824 90.1997 -6.57364 11.7777 -18.8824 11.7777 13.5258 GPRESSAVG: 43793000 9.07761 89.1381 -19.8833 91.5169 -4.94228 12.6197 -18.1403 10.6037 13.1319 TIMING: 43793000 CPU: 49397.9, 0.00964323/step Wall: 49397.9, 0.00964323/step, 16.6265 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43793000 1914.4294 10467.7147 6831.3349 91.1534 -81280.8269 604.4483 0.0000 0.0000 24312.5771 -37059.1690 308.9674 -61371.7461 -36874.7944 311.7194 349.5884 365.4106 349943.5060 5.4899 5.7557 PRESSURE: 43793500 -57.4458 38.5672 -9.22252 38.5672 64.7438 -9.18601 -9.22252 -9.18601 -42.3046 GPRESSURE: 43793500 13.4993 -182.919 100.799 180.748 -5.40201 13.788 -79.0265 -33.2635 37.8235 PRESSAVG: 43793500 51.8279 41.2983 -6.93545 41.2983 -14.337 -46.9053 -6.93545 -46.9053 15.0447 GPRESSAVG: 43793500 51.1818 40.6501 -5.67843 40.6683 -13.2945 -46.2149 -7.1576 -42.4711 15.6612 TIMING: 43793500 CPU: 49402.8, 0.00970516/step Wall: 49402.8, 0.00970516/step, 16.732 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43793500 1857.0872 10451.4458 6863.8539 95.3230 -81739.6582 773.5204 0.0000 0.0000 24383.3897 -37315.0381 309.8673 -61698.4279 -37146.0353 309.0051 -11.6689 15.3069 350787.9732 17.5118 17.8495 PRESSURE: 43794000 316.056 164.598 97.5637 164.598 -190.095 -382.707 97.5637 -382.707 -167.104 GPRESSURE: 43794000 324.776 331.301 131.368 55.7509 -86.5394 -428.367 256.986 -301.572 -160.427 PRESSAVG: 43794000 -53.2704 5.6025 88.5789 5.6025 24.5054 -23.1741 88.5789 -23.1741 -2.25433 GPRESSAVG: 43794000 -53.0791 3.04588 87.0597 5.16563 24.7131 -21.8494 89.9097 -25.1797 -4.36764 TIMING: 43794000 CPU: 49407.6, 0.00964907/step Wall: 49407.6, 0.00964907/step, 16.6339 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43794000 1879.9427 10439.9530 6824.7142 95.1342 -81783.0937 691.8606 0.0000 0.0000 24322.6058 -37528.8832 309.0948 -61851.4890 -37360.5451 308.8589 -13.7143 25.9366 349233.9611 -10.3398 -10.9112 PRESSURE: 43794500 -79.9276 9.98855 -121.422 9.98855 492.903 2.67597 -121.422 2.67597 777.738 GPRESSURE: 43794500 6.19827 -46.5931 -168.418 69.8248 488.512 63.6119 -42.8227 11.735 764.193 PRESSAVG: 43794500 13.4173 42.5059 69.8935 42.5059 42.4437 -3.41147 69.8935 -3.41147 -29.1368 GPRESSAVG: 43794500 14.3159 43.2681 69.2446 42.3205 40.9087 -3.30423 71.1211 -2.79894 -30.6933 TIMING: 43794500 CPU: 49412.5, 0.009653/step Wall: 49412.5, 0.009653/step, 16.6394 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43794500 1840.3800 10345.5296 6899.0745 84.8834 -81791.2036 779.7625 0.0000 0.0000 24501.5930 -37339.9806 311.3694 -61841.5735 -37166.9267 307.9244 396.9047 419.6346 348090.5006 8.9081 8.1771 LDB: ============= START OF LOAD BALANCING ============== 49414.6 LDB: ============== END OF LOAD BALANCING =============== 49414.6 LDB: =============== DONE WITH MIGRATION ================ 49414.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49415 LDB: Largest compute 77 load 0.044832 is 13.6% of average load 0.329795 LDB: Average compute 0.012498 is 3.8% of average load 0.329795 LDB: TIME 49415 LOAD: AVG 0.329795 MAX 0.362053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49415 LOAD: AVG 0.329795 MAX 0.362053 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49415 LOAD: AVG 0.329795 MAX 0.349205 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49415 LDB: =============== DONE WITH MIGRATION ================ 49415 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 -456.932 155.821 194.052 155.821 148.29 3.47674 194.052 3.47674 -362.1 GPRESSURE: 43795000 -338.652 209.78 214.163 149.931 17.1497 64.0648 239.786 -180.154 -326.807 PRESSAVG: 43795000 23.9405 25.363 -58.3919 25.363 -32.241 -27.9752 -58.3919 -27.9752 -25.0077 GPRESSAVG: 43795000 24.8857 25.1723 -59.7416 27.4351 -32.5539 -27.0184 -59.3562 -28.8776 -23.2682 TIMING: 43795000 CPU: 49417.3, 0.00971269/step Wall: 49417.3, 0.00971269/step, 16.7409 hours remaining, 3945.199219 MB of memory 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 1926.6096 10363.8668 6817.3931 88.0516 -81580.9672 527.8471 0.0000 0.0000 24462.7163 -37394.4828 310.8754 -61857.1992 -37218.9180 309.2407 -223.5809 -216.1029 350962.1166 -11.1027 -10.3121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43795000 PRESSURE: 43795500 -59.4195 149.128 295.486 149.128 512.937 -7.48823 295.486 -7.48823 633.686 GPRESSURE: 43795500 185.568 95.9953 296.248 -10.9861 413.662 -62.5983 331.181 -268.666 528.688 PRESSAVG: 43795500 17.5533 42.1546 37.5774 42.1546 27.8107 42.279 37.5774 42.279 -9.91616 GPRESSAVG: 43795500 18.469 39.8488 37.1976 43.7713 27.2225 43.4634 37.9144 42.0696 -11.3848 TIMING: 43795500 CPU: 49422.2, 0.00970622/step Wall: 49422.2, 0.00970622/step, 16.7284 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43795500 1880.0845 10550.4890 6912.4667 94.4104 -81464.5020 497.6056 0.0000 0.0000 24532.1062 -36997.3398 311.7572 -61529.4460 -36814.5290 309.4592 362.4010 375.9726 349454.2858 11.8159 11.4355 PRESSURE: 43796000 423.027 36.2916 -324.632 36.2916 -815.26 -142.648 -324.632 -142.648 -311.775 GPRESSURE: 43796000 128.239 54.995 -357.164 -54.0777 -578.989 -213.479 -320.226 -67.2808 -166.852 PRESSAVG: 43796000 41.7188 22.547 -35.2582 22.547 -22.505 -40.7026 -35.2582 -40.7026 14.462 GPRESSAVG: 43796000 40.4091 21.5785 -33.3865 22.1033 -22.1435 -40.255 -35.2601 -41.1103 16.0523 TIMING: 43796000 CPU: 49427, 0.0096843/step Wall: 49427, 0.0096843/step, 16.6893 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43796000 1907.5146 10568.2260 6897.0658 85.3234 -81395.1349 509.9172 0.0000 0.0000 24493.4046 -36933.6834 311.2654 -61427.0880 -36761.8438 310.8539 -234.6692 -205.8671 349877.9174 11.2253 11.4393 LDB: ============= START OF LOAD BALANCING ============== 49430.2 LDB: ============== END OF LOAD BALANCING =============== 49430.2 LDB: =============== DONE WITH MIGRATION ================ 49430.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49430.6 LDB: Largest compute 77 load 0.044219 is 13.4% of average load 0.330985 LDB: Average compute 0.012502 is 3.8% of average load 0.330985 LDB: TIME 49430.6 LOAD: AVG 0.330985 MAX 0.365757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49430.6 LOAD: AVG 0.330985 MAX 0.365757 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49430.6 LOAD: AVG 0.330985 MAX 0.350144 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49430.6 LDB: =============== DONE WITH MIGRATION ================ 49430.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43796500 -19.3835 -195.133 -286.487 -195.133 276.158 -159.832 -286.487 -159.832 -134.081 GPRESSURE: 43796500 52.2126 20.1132 -311.236 -221.896 205.067 19.5646 -336.311 -128.705 -46.9899 PRESSAVG: 43796500 80.0464 27.4886 -17.0294 27.4886 -54.0152 -1.82768 -17.0294 -1.82768 -10.846 GPRESSAVG: 43796500 79.5997 27.637 -19.3211 29.8243 -55.4573 -2.56239 -15.4943 -1.57976 -11.039 TIMING: 43796500 CPU: 49431.8, 0.00969153/step Wall: 49431.8, 0.00969153/step, 16.7004 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43796500 1884.9870 10463.4805 6854.8465 87.4100 -81497.1245 700.8226 0.0000 0.0000 24370.0738 -37135.5041 309.6981 -61505.5779 -36963.0574 311.2572 40.8978 70.0964 351043.8612 5.0617 4.3678 PRESSURE: 43797000 341.404 -34.3618 -5.31634 -34.3618 -61.3221 -123.937 -5.31634 -123.937 167.424 GPRESSURE: 43797000 358.909 -8.02991 -8.58713 -11.9231 15.828 -203.694 65.1154 48.302 195.546 PRESSAVG: 43797000 12.4061 27.1201 -12.5445 27.1201 -19.4385 2.72345 -12.5445 2.72345 3.0294 GPRESSAVG: 43797000 12.8388 26.6665 -12.397 25.7109 -20.3609 1.90083 -14.3714 2.04436 2.47027 TIMING: 43797000 CPU: 49436.6, 0.00958884/step Wall: 49436.6, 0.00958884/step, 16.5221 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43797000 1841.2667 10495.6906 6810.4517 93.8935 -81910.9508 861.3342 0.0000 0.0000 24493.0224 -37315.2916 311.2605 -61808.3139 -37131.6458 309.9134 149.1686 190.0943 349998.0333 -1.3343 -1.6839 PRESSURE: 43797500 -81.4469 -217.478 -175.284 -217.478 8.0044 -222.81 -175.284 -222.81 279.279 GPRESSURE: 43797500 -213.093 -161.822 -137.7 -90.2313 198.578 -153.998 -107.629 -24.1622 258.664 PRESSAVG: 43797500 21.0245 -1.37844 66.2756 -1.37844 -31.2551 -31.119 66.2756 -31.119 25.1319 GPRESSAVG: 43797500 19.7251 -1.41443 63.9772 -0.147925 -31.0575 -30.5596 66.1601 -30.0065 26.1767 TIMING: 43797500 CPU: 49441.5, 0.009675/step Wall: 49441.5, 0.009675/step, 16.6692 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43797500 1893.0203 10390.3664 6857.3192 94.2208 -81420.4509 446.7219 0.0000 0.0000 24382.7438 -37356.0585 309.8591 -61738.8023 -37181.3394 309.7531 68.6123 81.3826 350413.6384 4.9671 4.9481 LDB: ============= START OF LOAD BALANCING ============== 49445.6 LDB: ============== END OF LOAD BALANCING =============== 49445.6 LDB: =============== DONE WITH MIGRATION ================ 49445.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49446 LDB: Largest compute 77 load 0.044609 is 13.5% of average load 0.329834 LDB: Average compute 0.012427 is 3.8% of average load 0.329834 LDB: TIME 49446 LOAD: AVG 0.329834 MAX 0.354125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49446 LOAD: AVG 0.329834 MAX 0.354125 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49446 LOAD: AVG 0.329834 MAX 0.349329 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49446 LDB: =============== DONE WITH MIGRATION ================ 49446 Info: useSync: 1 useProxySync: 0 PRESSURE: 43798000 143.861 -72.5542 108.026 -72.5542 -246.588 -237.88 108.026 -237.88 -72.6744 GPRESSURE: 43798000 296.212 -42.9565 106.339 -170.997 -310.319 -269.93 249.151 -220.551 -72.5463 PRESSAVG: 43798000 43.9035 -7.68234 32.0939 -7.68234 -64.1935 -58.5502 32.0939 -58.5502 31.1966 GPRESSAVG: 43798000 44.0255 -9.80308 32.2976 -8.6769 -63.4561 -56.9688 31.8759 -61.5833 30.5531 TIMING: 43798000 CPU: 49446.3, 0.00963686/step Wall: 49446.3, 0.00963686/step, 16.6022 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43798000 1927.6647 10557.9121 6894.8774 88.1679 -81730.1531 703.4128 0.0000 0.0000 24455.1231 -37102.9951 310.7789 -61558.1182 -36911.8300 309.0184 -58.4672 -28.8845 350135.2158 3.6356 3.7075 PRESSURE: 43798500 690.27 48.5495 -94.6281 48.5495 223.191 -53.188 -94.6281 -53.188 182.218 GPRESSURE: 43798500 680.2 89.69 -69.5839 138.87 215.204 -25.9401 -190.074 -117.145 261.012 PRESSAVG: 43798500 79.8482 26.567 8.33627 26.567 -83.4666 -32.9181 8.33627 -32.9181 30.1056 GPRESSAVG: 43798500 78.7468 25.2425 9.69431 27.1194 -84.297 -32.0337 10.0171 -34.2817 29.8396 TIMING: 43798500 CPU: 49451.1, 0.00966409/step Wall: 49451.1, 0.00966409/step, 16.6477 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43798500 1914.9890 10585.2825 6854.0788 95.3443 -81647.1580 709.7217 0.0000 0.0000 24450.9946 -37036.7471 310.7264 -61487.7417 -36863.0735 310.9869 365.2262 385.4722 350175.2905 8.8291 8.0965 PRESSURE: 43799000 698.696 70.2224 -93.2527 70.2224 134.395 -207.023 -93.2527 -207.023 514.986 GPRESSURE: 43799000 698.651 113.316 -98.9382 -24.7041 142.015 -201.041 112.741 -61.8132 620.129 PRESSAVG: 43799000 -6.24529 45.1037 -14.9241 45.1037 9.59304 -24.1129 -14.9241 -24.1129 0.0163692 GPRESSAVG: 43799000 -6.29021 47.351 -16.4522 44.0821 8.2572 -25.3952 -15.0784 -22.2122 1.69031 TIMING: 43799000 CPU: 49455.9, 0.00961547/step Wall: 49455.9, 0.00961547/step, 16.5627 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43799000 1900.0104 10476.9310 6898.5602 80.3124 -81449.2462 576.5562 0.0000 0.0000 24442.1029 -37074.7732 310.6134 -61516.8761 -36890.4447 310.2157 449.3587 486.9318 348877.7936 1.1214 1.2191 LDB: ============= START OF LOAD BALANCING ============== 49461 LDB: ============== END OF LOAD BALANCING =============== 49461 LDB: =============== DONE WITH MIGRATION ================ 49461 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49461.4 LDB: Largest compute 2463 load 0.042616 is 12.9% of average load 0.330302 LDB: Average compute 0.012462 is 3.8% of average load 0.330302 LDB: TIME 49461.4 LOAD: AVG 0.330302 MAX 0.360172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49461.4 LOAD: AVG 0.330302 MAX 0.360172 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49461.4 LOAD: AVG 0.330302 MAX 0.349311 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49461.4 LDB: =============== DONE WITH MIGRATION ================ 49461.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43799500 -19.6129 261.01 -118.177 261.01 -27.0761 -157.464 -118.177 -157.464 166.25 GPRESSURE: 43799500 -14.67 310.863 -206.794 280.614 55.5068 -230.819 133.523 -50.6306 189.595 PRESSAVG: 43799500 4.30351 -10.5612 31.8078 -10.5612 -21.826 -62.6224 31.8078 -62.6224 -21.3613 GPRESSAVG: 43799500 4.63757 -11.6891 30.5881 -8.69329 -20.5863 -62.8166 33.5264 -60.8089 -21.4914 TIMING: 43799500 CPU: 49460.8, 0.0096757/step Wall: 49460.8, 0.0096757/step, 16.6651 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43799500 1940.7611 10500.0451 6815.3214 98.6087 -81540.8934 755.0108 0.0000 0.0000 24396.6812 -37034.4650 310.0362 -61431.1462 -36857.8320 310.0606 39.8537 76.8104 348980.2432 -12.9612 -12.4800 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 367.439 259.443 108.323 259.443 -323.193 226.184 108.323 226.184 -516.294 GPRESSURE: 43800000 214.726 109.382 241.403 288.403 -284.783 194.399 134.322 337.932 -365.556 PRESSAVG: 43800000 7.2066 41.7997 39.415 41.7997 15.3982 -18.0551 39.415 -18.0551 5.87704 GPRESSAVG: 43800000 7.42943 40.9194 40.4653 40.2137 16.3789 -20.1977 37.4895 -17.2899 5.83992 TIMING: 43800000 CPU: 49465.7, 0.00983321/step Wall: 49465.7, 0.00983321/step, 16.935 hours remaining, 3945.199219 MB of memory 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 1894.1928 10577.5330 6864.3066 88.0342 -81644.9712 698.6519 0.0000 0.0000 24253.9350 -37268.3176 308.2222 -61522.2526 -37089.0840 310.6866 -157.3493 -145.2041 349203.5810 9.4940 9.8828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43800000 PRESSURE: 43800500 178.122 -31.1831 24.536 -31.1831 -9.55791 -90.2079 24.536 -90.2079 -177.247 GPRESSURE: 43800500 216.215 82.4995 102.347 27.4365 -13.6492 -47.016 -127.313 -195.759 -89.2193 PRESSAVG: 43800500 28.3711 -39.7765 53.0638 -39.7765 22.6157 0.343078 53.0638 0.343078 17.2414 GPRESSAVG: 43800500 28.6015 -38.1718 53.7001 -36.7212 21.9559 0.0453683 55.2235 -1.77206 16.803 TIMING: 43800500 CPU: 49470.6, 0.00976169/step Wall: 49470.6, 0.00976169/step, 16.8104 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43800500 1983.5026 10388.5340 6866.6558 85.9868 -81595.6952 701.7558 0.0000 0.0000 24588.4235 -36980.8367 312.4729 -61569.2602 -36805.8631 310.7993 -2.8943 37.7820 349969.9966 22.7427 22.4535 LDB: ============= START OF LOAD BALANCING ============== 49476.6 LDB: ============== END OF LOAD BALANCING =============== 49476.6 LDB: =============== DONE WITH MIGRATION ================ 49476.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49477 LDB: Largest compute 2463 load 0.046532 is 14.1% of average load 0.329180 LDB: Average compute 0.012479 is 3.8% of average load 0.329180 LDB: TIME 49477 LOAD: AVG 0.32918 MAX 0.352036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49477 LOAD: AVG 0.32918 MAX 0.352036 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49477 LOAD: AVG 0.32918 MAX 0.348572 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49477 LDB: =============== DONE WITH MIGRATION ================ 49477 Info: useSync: 1 useProxySync: 0 PRESSURE: 43801000 -227.607 -4.25142 -22.8879 -4.25142 -423.522 -190.052 -22.8879 -190.052 -39.0292 GPRESSURE: 43801000 -28.3998 26.3441 109.346 -10.3004 -428.172 -59.1414 -125.955 -149.394 -80.8275 PRESSAVG: 43801000 34.9917 -12.5368 -20.2265 -12.5368 -11.4938 -46.4164 -20.2265 -46.4164 22.2844 GPRESSAVG: 43801000 35.8441 -12.9304 -19.1382 -11.7163 -11.887 -49.1959 -20.7222 -45.2066 22.2139 TIMING: 43801000 CPU: 49475.4, 0.00966691/step Wall: 49475.4, 0.00966691/step, 16.6459 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43801000 1953.9763 10459.2563 6860.5366 93.7956 -81264.4140 510.1893 0.0000 0.0000 24320.8711 -37065.7887 309.0728 -61386.6598 -36899.1956 311.0432 -230.0527 -179.1333 350776.1926 15.2608 15.3903 PRESSURE: 43801500 449.462 -24.021 75.6219 -24.021 -648.927 -103.581 75.6219 -103.581 29.8732 GPRESSURE: 43801500 413.757 -48.3251 73.1394 85.7496 -519.583 -225.748 -236.397 128.988 62.3709 PRESSAVG: 43801500 -29.5861 24.8241 19.5213 24.8241 -37.8493 3.10637 19.5213 3.10637 -28.8348 GPRESSAVG: 43801500 -30.7995 24.1921 18.5576 23.6784 -37.8804 4.90876 21.452 1.34463 -28.5688 TIMING: 43801500 CPU: 49480.2, 0.00967248/step Wall: 49480.2, 0.00967248/step, 16.6541 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43801500 1869.1414 10253.2503 6835.0612 96.3919 -81622.7681 685.9611 0.0000 0.0000 24457.6353 -37425.3270 310.8108 -61882.9623 -37236.9372 309.5383 -56.5303 -14.4851 351189.3362 -32.0901 -32.4162 PRESSURE: 43802000 113.503 316.611 -281.103 316.611 -462.164 -361.099 -281.103 -361.099 4.30471 GPRESSURE: 43802000 16.7232 306.752 -279.241 219.016 -346.871 -358.365 -372.667 -315.312 60.9895 PRESSAVG: 43802000 -15.2074 13.7923 -13.6853 13.7923 -46.8903 -18.0094 -13.6853 -18.0094 -26.4673 GPRESSAVG: 43802000 -15.7087 14.2225 -15.2472 13.9085 -48.5061 -16.9679 -14.7435 -17.1242 -28.3029 TIMING: 43802000 CPU: 49485.1, 0.00963909/step Wall: 49485.1, 0.0096391/step, 16.5953 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43802000 1921.3952 10400.7997 6839.8561 86.0144 -81343.1816 460.4750 0.0000 0.0000 24361.3910 -37273.2500 309.5877 -61634.6411 -37100.6858 309.0926 -114.7856 -89.7194 350757.5953 -29.5217 -30.8392 PRESSURE: 43802500 -93.9738 -7.49351 -51.1024 -7.49351 -180.49 -91.3773 -51.1024 -91.3773 96.8686 GPRESSURE: 43802500 -110.614 0.0386539 -93.6942 16.0345 -183.862 -138.322 -145.338 -153.17 110.327 PRESSAVG: 43802500 -28.5746 -36.8593 -30.5366 -36.8593 -15.2149 -18.3911 -30.5366 -18.3911 17.1271 GPRESSAVG: 43802500 -27.7265 -35.5578 -30.3138 -37.0485 -15.4455 -18.1954 -31.1586 -18.8679 15.4195 TIMING: 43802500 CPU: 49489.9, 0.00960528/step Wall: 49489.9, 0.00960528/step, 16.5358 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43802500 1886.5799 10345.6873 6864.3085 104.8605 -81356.0057 643.0334 0.0000 0.0000 24328.8371 -37182.6990 309.1740 -61511.5361 -37004.6077 309.3658 -59.1983 -61.3829 351179.8888 -8.8875 -9.2509 LDB: ============= START OF LOAD BALANCING ============== 49492.1 LDB: ============== END OF LOAD BALANCING =============== 49492.1 LDB: =============== DONE WITH MIGRATION ================ 49492.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49492.4 LDB: Largest compute 77 load 0.041714 is 12.7% of average load 0.328955 LDB: Average compute 0.012420 is 3.8% of average load 0.328955 LDB: TIME 49492.4 LOAD: AVG 0.328955 MAX 0.356073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49492.4 LOAD: AVG 0.328955 MAX 0.356073 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49492.4 LOAD: AVG 0.328955 MAX 0.347917 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49492.4 LDB: =============== DONE WITH MIGRATION ================ 49492.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43803000 632.668 -170.546 -277.042 -170.546 196.706 658.277 -277.042 658.277 653.755 GPRESSURE: 43803000 555.627 -164.133 -223.72 -158.588 340.362 458.862 -235.893 638.858 656.137 PRESSAVG: 43803000 -42.8903 -30.1277 -51.7596 -30.1277 35.8766 3.05938 -51.7596 3.05938 -36.4618 GPRESSAVG: 43803000 -42.3073 -29.4769 -52.0158 -30.8225 34.2946 1.23684 -52.6598 3.66703 -34.917 TIMING: 43803000 CPU: 49494.7, 0.0096716/step Wall: 49494.7, 0.0096716/step, 16.6486 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43803000 1906.3318 10409.9669 6876.7809 95.0225 -81288.3380 772.9442 0.0000 0.0000 24370.2251 -36857.0666 309.7000 -61227.2917 -36685.1925 309.9237 494.3764 517.3753 349584.4453 -14.4918 -14.3099 PRESSURE: 43803500 78.7318 16.9823 -121.166 16.9823 313.106 240.952 -121.166 240.952 -22.2559 GPRESSURE: 43803500 -48.371 -62.0391 -73.373 43.7515 428.656 196.653 -204.23 71.8707 44.0521 PRESSAVG: 43803500 23.015 -46.1721 -73.5887 -46.1721 17.7617 47.8742 -73.5887 47.8742 8.16772 GPRESSAVG: 43803500 22.7782 -46.3346 -73.3672 -45.274 17.6733 47.8093 -73.9109 47.6663 7.97629 TIMING: 43803500 CPU: 49499.5, 0.00969152/step Wall: 49499.5, 0.00969152/step, 16.6815 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43803500 1931.4991 10603.8952 6859.5860 95.7782 -81346.4650 606.5789 0.0000 0.0000 24391.6361 -36857.4915 309.9721 -61249.1276 -36682.3087 311.4228 123.1939 141.4455 352272.9564 16.3148 16.1426 PRESSURE: 43804000 -94.0474 -126.977 207.616 -126.977 -116.024 -135.547 207.616 -135.547 329.127 GPRESSURE: 43804000 -111.548 -79.83 197.891 17.2749 -20.1508 -151.879 419.98 -138.453 313.718 PRESSAVG: 43804000 -39.5899 -31.1585 -10.9035 -31.1585 78.3735 26.4777 -10.9035 26.4777 10.7941 GPRESSAVG: 43804000 -39.4547 -29.5594 -11.4525 -31.9227 79.5825 25.4583 -9.11145 26.9167 10.8257 TIMING: 43804000 CPU: 49504.4, 0.00965748/step Wall: 49504.4, 0.00965748/step, 16.6216 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43804000 1902.4968 10463.4467 6922.9339 92.4362 -81528.1131 598.5069 0.0000 0.0000 24433.3730 -37114.9197 310.5025 -61548.2927 -36930.5970 310.1349 39.6852 60.6731 349055.9925 16.5259 16.9845 LDB: ============= START OF LOAD BALANCING ============== 49507.5 LDB: ============== END OF LOAD BALANCING =============== 49507.5 LDB: =============== DONE WITH MIGRATION ================ 49507.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49507.9 LDB: Largest compute 77 load 0.043956 is 13.3% of average load 0.330109 LDB: Average compute 0.012475 is 3.8% of average load 0.330109 LDB: TIME 49507.9 LOAD: AVG 0.330109 MAX 0.355653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49507.9 LOAD: AVG 0.330109 MAX 0.355653 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49507.9 LOAD: AVG 0.330109 MAX 0.348361 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49507.9 LDB: =============== DONE WITH MIGRATION ================ 49507.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43804500 -489.475 241.807 393.977 241.807 -133.433 78.7779 393.977 78.7779 34.7106 GPRESSURE: 43804500 -427.266 99.2146 300.161 337.836 -152.415 226.705 359.654 -66.7417 71.7058 PRESSAVG: 43804500 -71.1691 -55.3349 -19.9772 -55.3349 39.2003 0.469397 -19.9772 0.469397 0.777579 GPRESSAVG: 43804500 -71.4878 -55.2199 -20.1337 -53.8022 39.1383 -0.768362 -22.8402 2.28203 0.168476 TIMING: 43804500 CPU: 49509.2, 0.00973185/step Wall: 49509.2, 0.00973185/step, 16.7482 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43804500 1938.6772 10428.5397 6904.3881 90.8727 -81545.1224 545.6709 0.0000 0.0000 24328.3526 -37308.6212 309.1679 -61636.9738 -37130.4771 310.1739 -196.0659 -169.3249 349714.7186 -10.3970 -10.7270 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 -389.921 65.0668 -28.0925 65.0668 151.222 186.908 -28.0925 186.908 507.411 GPRESSURE: 43805000 -415.142 -121.978 73.1925 -163.073 230.523 140.914 -88.2134 29.8212 499.595 PRESSAVG: 43805000 0.408848 -93.5041 -16.341 -93.5041 54.2768 -3.19283 -16.341 -3.19283 11.7634 GPRESSAVG: 43805000 1.26438 -92.3352 -16.5771 -93.6399 53.0171 -2.24646 -17.904 -5.12938 10.3251 TIMING: 43805000 CPU: 49514.1, 0.00968443/step Wall: 49514.1, 0.00968444/step, 16.6653 hours remaining, 3945.199219 MB of memory 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 1888.3564 10560.1021 6872.3319 89.9753 -81762.9321 750.2384 0.0000 0.0000 24132.8820 -37469.0461 306.6838 -61601.9281 -37293.4361 309.1021 89.5707 104.9923 349989.8264 22.1497 21.5355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43805000 PRESSURE: 43805500 -157.627 -177.012 217.585 -177.012 -633.879 28.764 217.585 28.764 -1020.44 GPRESSURE: 43805500 -172.611 -21.6537 201.514 -205.713 -710.206 131.645 135.843 -89.6164 -818.329 PRESSAVG: 43805500 -19.1444 -32.2296 3.92566 -32.2296 91.4427 -49.2208 3.92566 -49.2208 7.69813 GPRESSAVG: 43805500 -19.9833 -32.738 3.45625 -31.4836 91.4204 -51.3218 6.32297 -47.8612 7.20482 TIMING: 43805500 CPU: 49518.9, 0.00970546/step Wall: 49518.9, 0.00970546/step, 16.7001 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43805500 1943.4679 10480.5155 6902.6554 87.3030 -81501.8128 478.5170 0.0000 0.0000 24254.7414 -37354.6126 308.2324 -61609.3540 -37179.6172 309.6385 -603.9831 -567.0487 350165.0352 26.6655 26.2140 LDB: ============= START OF LOAD BALANCING ============== 49523.1 LDB: ============== END OF LOAD BALANCING =============== 49523.1 LDB: =============== DONE WITH MIGRATION ================ 49523.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49523.4 LDB: Largest compute 77 load 0.042015 is 12.7% of average load 0.330051 LDB: Average compute 0.012473 is 3.8% of average load 0.330051 LDB: TIME 49523.4 LOAD: AVG 0.330051 MAX 0.359514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49523.5 LOAD: AVG 0.330051 MAX 0.359514 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49523.5 LOAD: AVG 0.330051 MAX 0.349266 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49523.5 LDB: =============== DONE WITH MIGRATION ================ 49523.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43806000 187.966 -6.51152 -133.088 -6.51152 -441.916 -334.137 -133.088 -334.137 874.183 GPRESSURE: 43806000 229.474 88.3511 -105.469 92.9473 -284.638 -203.183 -115.409 -452.891 743.41 PRESSAVG: 43806000 15.4098 -37.7504 25.395 -37.7504 -49.9219 0.36659 25.395 0.36659 -3.76656 GPRESSAVG: 43806000 16.4268 -36.8723 27.1449 -39.1684 -48.3998 -1.31097 24.4013 -2.0616 -3.03859 TIMING: 43806000 CPU: 49523.8, 0.00967991/step Wall: 49523.8, 0.0096799/step, 16.6548 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43806000 1880.4363 10329.8911 6836.8151 92.8923 -81860.4999 839.6302 0.0000 0.0000 24547.2114 -37333.6234 311.9492 -61880.8348 -37156.9901 310.3132 206.7443 229.4153 350194.1112 -12.7595 -11.6706 PRESSURE: 43806500 271.806 -193.83 87.8587 -193.83 192.831 675.562 87.8587 675.562 262.159 GPRESSURE: 43806500 333.684 -118.099 116.434 -179.748 240.412 588.556 63.4276 550.448 202.272 PRESSAVG: 43806500 10.8617 -41.1298 17.9907 -41.1298 -62.2609 -1.89021 17.9907 -1.89021 10.0073 GPRESSAVG: 43806500 11.4901 -39.5639 17.1748 -40.9706 -62.774 -0.711404 18.4726 -1.35899 10.419 TIMING: 43806500 CPU: 49528.6, 0.00972879/step Wall: 49528.6, 0.00972879/step, 16.7376 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43806500 1909.3003 10503.8216 6874.9215 84.1456 -81610.5938 806.1804 0.0000 0.0000 24568.0357 -36864.1888 312.2138 -61432.2245 -36684.7278 310.3885 242.2653 258.7891 350530.6221 -13.7973 -13.6216 PRESSURE: 43807000 -463.976 223.175 397.87 223.175 -997.161 -532.09 397.87 -532.09 -562.718 GPRESSURE: 43807000 -441.603 201.511 417.657 -39.3126 -914.735 -454.324 168.549 -456.267 -541.967 PRESSAVG: 43807000 -64.5344 8.34545 18.5853 8.34545 73.747 14.4628 18.5853 14.4628 12.2124 GPRESSAVG: 43807000 -64.456 5.2113 17.4872 9.73382 73.3104 12.4348 20.9761 15.515 12.7232 TIMING: 43807000 CPU: 49533.5, 0.0097503/step Wall: 49533.5, 0.0097503/step, 16.7732 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43807000 1923.3223 10371.4003 6844.0077 82.3003 -81199.0153 385.1625 0.0000 0.0000 24340.4384 -37252.3838 309.3215 -61592.8222 -37073.3538 311.0428 -674.6184 -632.7683 350685.9198 7.1417 7.1925 LDB: ============= START OF LOAD BALANCING ============== 49538.6 LDB: ============== END OF LOAD BALANCING =============== 49538.6 LDB: =============== DONE WITH MIGRATION ================ 49538.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49539 LDB: Largest compute 2570 load 0.044294 is 13.4% of average load 0.329712 LDB: Average compute 0.012482 is 3.8% of average load 0.329712 LDB: TIME 49539 LOAD: AVG 0.329712 MAX 0.355364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49539 LOAD: AVG 0.329712 MAX 0.355364 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49539 LOAD: AVG 0.329712 MAX 0.349154 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49539 LDB: =============== DONE WITH MIGRATION ================ 49539 Info: useSync: 1 useProxySync: 0 PRESSURE: 43807500 -459.179 10.1066 -402.831 10.1066 -255.026 -276.391 -402.831 -276.391 167.647 GPRESSURE: 43807500 -257.492 -32.9061 -425.094 88.4371 -256.675 -488.581 -461.014 -310.382 24.5488 PRESSAVG: 43807500 12.4546 -14.603 -22.9014 -14.603 27.1315 -38.435 -22.9014 -38.435 -0.87849 GPRESSAVG: 43807500 13.7127 -14.5608 -23.0073 -15.4618 28.8962 -39.7842 -23.4194 -38.595 -1.55122 TIMING: 43807500 CPU: 49538.4, 0.00968924/step Wall: 49538.4, 0.00968924/step, 16.6668 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43807500 1940.1044 10583.4474 6828.5570 78.0411 -81932.0254 826.2920 0.0000 0.0000 24341.7702 -37333.8133 309.3384 -61675.5835 -37165.6534 309.3343 -182.1860 -163.2060 349921.8356 12.9025 13.6859 PRESSURE: 43808000 385.525 -196.106 64.0075 -196.106 68.2965 90.6664 64.0075 90.6664 -291.006 GPRESSURE: 43808000 356.192 -269.343 35.9824 -121.006 -29.944 109.017 91.0704 31.025 -116.04 PRESSAVG: 43808000 2.94135 -24.798 -22.4526 -24.798 65.4308 -1.21785 -22.4526 -1.21785 -13.0794 GPRESSAVG: 43808000 4.41051 -24.2771 -22.2885 -21.6426 64.2923 -0.906002 -22.0413 -1.0526 -11.3612 TIMING: 43808000 CPU: 49543.2, 0.0096909/step Wall: 49543.2, 0.0096909/step, 16.6683 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43808000 1952.7934 10389.5433 6857.8253 91.0792 -81502.4938 470.1039 0.0000 0.0000 24511.7343 -37229.4145 311.4983 -61741.1487 -37052.4303 310.8063 54.2717 70.0695 348601.3007 18.4309 19.1139 PRESSURE: 43808500 47.6904 -427.636 -204.629 -427.636 -262.994 88.6568 -204.629 88.6568 -10.0333 GPRESSURE: 43808500 -54.5737 -296.989 -246.357 -295.354 -92.2657 97.8253 -107.861 -3.86406 -2.32368 PRESSAVG: 43808500 2.05446 -26.5666 5.33651 -26.5666 38.0128 -1.27974 5.33651 -1.27974 -5.833 GPRESSAVG: 43808500 1.35659 -26.8984 5.40501 -26.9272 38.8714 -2.28808 4.45091 1.12109 -6.87188 TIMING: 43808500 CPU: 49548.1, 0.00974159/step Wall: 49548.1, 0.00974159/step, 16.7542 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43808500 1841.7202 10349.3510 6855.2662 98.5430 -81534.1091 745.2397 0.0000 0.0000 24521.3795 -37122.6095 311.6209 -61643.9890 -36940.7787 310.6613 -75.1123 -49.7210 350442.4621 11.4114 11.1187 LDB: ============= START OF LOAD BALANCING ============== 49554.2 LDB: ============== END OF LOAD BALANCING =============== 49554.2 LDB: =============== DONE WITH MIGRATION ================ 49554.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49554.5 LDB: Largest compute 77 load 0.041795 is 12.7% of average load 0.329974 LDB: Average compute 0.012460 is 3.8% of average load 0.329974 LDB: TIME 49554.6 LOAD: AVG 0.329974 MAX 0.356943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49554.6 LOAD: AVG 0.329974 MAX 0.356943 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49554.6 LOAD: AVG 0.329974 MAX 0.349274 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49554.6 LDB: =============== DONE WITH MIGRATION ================ 49554.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43809000 177.914 -112.943 -186.866 -112.943 314.705 -295.36 -186.866 -295.36 -694.793 GPRESSURE: 43809000 85.142 -159.946 -241.936 -332.483 279.925 -268.265 -331.235 -313.95 -493.314 PRESSAVG: 43809000 -25.166 -29.3382 18.4139 -29.3382 -17.0532 -13.4225 18.4139 -13.4225 0.765135 GPRESSAVG: 43809000 -26.1008 -29.5488 19.6887 -32.4017 -16.7337 -14.2314 18.7786 -13.9247 0.170216 TIMING: 43809000 CPU: 49553, 0.0097494/step Wall: 49553, 0.00974941/step, 16.7663 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43809000 1911.0773 10530.2922 6848.9086 103.1703 -81681.0370 806.9702 0.0000 0.0000 24592.9015 -36887.7168 312.5298 -61480.6183 -36704.0546 310.8352 -67.3912 -42.7488 350318.1102 -13.8180 -14.2214 PRESSURE: 43809500 216.444 1.61669 -43.2125 1.61669 -394.836 40.8643 -43.2125 40.8643 178.069 GPRESSURE: 43809500 272.302 24.4145 -37.3513 21.608 -417.479 -29.3105 -99.3431 22.2801 156.541 PRESSAVG: 43809500 19.6277 -31.8333 -5.51659 -31.8333 -15.7531 -36.3807 -5.51659 -36.3807 -11.9182 GPRESSAVG: 43809500 18.2433 -30.2002 -7.21152 -31.5613 -15.8639 -35.8321 -4.40244 -34.3906 -11.5418 TIMING: 43809500 CPU: 49557.8, 0.00969007/step Wall: 49557.8, 0.00969007/step, 16.6629 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43809500 1867.1052 10551.5504 6928.8745 91.1450 -81318.8496 511.9164 0.0000 0.0000 24740.3606 -36627.8977 314.4037 -61368.2583 -36446.5173 312.3514 -0.1079 3.7877 349975.7899 -2.6812 -3.0541 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 -298.825 112.167 -362.113 112.167 -538.051 -350.809 -362.113 -350.809 -240.282 GPRESSURE: 43810000 -339.568 97.1088 -293.359 65.0284 -491.584 -339.707 -333.196 -243.681 -162.544 PRESSAVG: 43810000 -3.05713 53.7379 -31.9908 53.7379 50.5229 55.9445 -31.9908 55.9445 -10.7228 GPRESSAVG: 43810000 -2.03228 52.8839 -29.7515 53.4818 49.1668 56.8092 -32.3363 55.8202 -10.8099 TIMING: 43810000 CPU: 49562.6, 0.00969843/step Wall: 49562.6, 0.00969843/step, 16.6759 hours remaining, 3945.199219 MB of memory 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 1932.7150 10455.6830 6821.6831 93.4360 -81238.3652 533.5939 0.0000 0.0000 24603.1245 -36798.1298 312.6597 -61401.2543 -36612.3824 312.2644 -359.0530 -331.2319 349217.5455 12.2476 12.1082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43810000 PRESSURE: 43810500 222.352 146.472 296.21 146.472 388.137 204.923 296.21 204.923 828.222 GPRESSURE: 43810500 445.501 139.94 249.891 274.171 365.302 335.88 221.039 200.959 766.947 PRESSAVG: 43810500 -70.0687 -0.976837 -12.3586 -0.976837 61.3691 -8.74942 -12.3586 -8.74942 -0.473101 GPRESSAVG: 43810500 -70.224 -0.0202987 -14.1395 -0.403407 60.4399 -8.50016 -12.0922 -9.20786 0.362575 TIMING: 43810500 CPU: 49567.5, 0.00964954/step Wall: 49567.5, 0.00964954/step, 16.5905 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43810500 1828.9885 10406.5523 6771.8697 105.0390 -81433.0313 702.5222 0.0000 0.0000 24639.6394 -36978.4201 313.1237 -61618.0594 -36796.0773 311.9634 479.5704 525.9166 349137.3897 -3.0576 -3.1405 LDB: ============= START OF LOAD BALANCING ============== 49569.7 LDB: ============== END OF LOAD BALANCING =============== 49569.7 LDB: =============== DONE WITH MIGRATION ================ 49569.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49570.1 LDB: Largest compute 95 load 0.040506 is 12.3% of average load 0.329397 LDB: Average compute 0.012482 is 3.8% of average load 0.329397 LDB: TIME 49570.1 LOAD: AVG 0.329397 MAX 0.351578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49570.1 LOAD: AVG 0.329397 MAX 0.351578 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49570.1 LOAD: AVG 0.329397 MAX 0.348695 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49570.1 LDB: =============== DONE WITH MIGRATION ================ 49570.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43811000 -547.945 -486.482 89.0924 -486.482 -335.156 -90.5714 89.0924 -90.5714 -457.114 GPRESSURE: 43811000 -545.917 -327.588 219.933 -295.963 -341.754 -11.403 -145.653 -124.104 -436.155 PRESSAVG: 43811000 -13.1621 65.7387 -17.8633 65.7387 42.1071 -34.978 -17.8633 -34.978 -6.07811 GPRESSAVG: 43811000 -15.1091 68.7529 -15.8324 66.2179 42.9408 -35.969 -18.8211 -34.1468 -5.9314 TIMING: 43811000 CPU: 49572.3, 0.00967985/step Wall: 49572.3, 0.00967985/step, 16.6413 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43811000 1911.6862 10400.3227 6856.4893 86.5367 -81270.1770 636.5733 0.0000 0.0000 24413.5250 -36965.0439 310.2503 -61378.5688 -36787.4590 310.9383 -446.7384 -441.2750 350526.6425 7.6223 7.3001 PRESSURE: 43811500 -175.914 -17.6657 45.9165 -17.6657 -498.004 32.4025 45.9165 32.4025 -395.313 GPRESSURE: 43811500 -265.331 82.7332 -147.597 -36.2289 -495.779 -25.1294 214.75 70.3296 -162.886 PRESSAVG: 43811500 -22.1489 61.0226 7.54624 61.0226 72.4023 9.03904 7.54624 9.03904 -19.0126 GPRESSAVG: 43811500 -21.9915 61.4506 7.79382 59.6118 72.2202 10.1599 7.55266 10.8604 -18.3907 TIMING: 43811500 CPU: 49577.1, 0.00967182/step Wall: 49577.1, 0.00967182/step, 16.6261 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43811500 1888.6449 10480.7625 6844.7696 93.4749 -81327.6526 676.2139 0.0000 0.0000 24334.2997 -37009.4870 309.2434 -61343.7867 -36831.7488 310.7685 -356.4106 -307.9987 352037.5850 10.4136 10.6127 PRESSURE: 43812000 296.868 -85.1709 -249.699 -85.1709 -12.5002 46.8872 -249.699 46.8872 -462.156 GPRESSURE: 43812000 395.745 -53.5726 -157.26 -216.15 -43.869 -88.9629 -52.918 312.556 -474.397 PRESSAVG: 43812000 40.9466 35.1371 -17.1008 35.1371 10.4644 -60.1943 -17.1008 -60.1943 -27.1673 GPRESSAVG: 43812000 41.9147 35.9952 -18.5704 34.0318 11.2022 -62.5046 -15.4033 -58.8215 -27.1802 TIMING: 43812000 CPU: 49582, 0.00965986/step Wall: 49582, 0.00965986/step, 16.6042 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43812000 1901.6560 10457.3469 6843.8915 80.9846 -81214.3222 526.1377 0.0000 0.0000 24262.3778 -37141.9277 308.3295 -61404.3055 -36977.3054 310.9858 -59.2627 -40.8403 350027.3533 8.0812 8.6456 LDB: ============= START OF LOAD BALANCING ============== 49585.1 LDB: ============== END OF LOAD BALANCING =============== 49585.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49585.1 LDB: ============= START OF LOAD BALANCING ============== 49585.5 LDB: Largest compute 77 load 0.041253 is 12.5% of average load 0.331292 LDB: Average compute 0.012484 is 3.8% of average load 0.331292 LDB: TIME 49585.5 LOAD: AVG 0.331292 MAX 0.359243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49585.5 LOAD: AVG 0.331292 MAX 0.359243 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49585.5 LOAD: AVG 0.331292 MAX 0.349293 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49585.5 LDB: =============== DONE WITH MIGRATION ================ 49585.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43812500 -64.3333 147.413 -147.929 147.413 243.119 175.848 -147.929 175.848 -246.107 GPRESSURE: 43812500 -49.035 161.215 -178.099 207.065 229.511 209.832 -205.393 -147.96 -121.467 PRESSAVG: 43812500 -28.4052 -9.93959 -78.0209 -9.93959 45.3743 -46.5212 -78.0209 -46.5212 -12.573 GPRESSAVG: 43812500 -30.6079 -12.1253 -79.3013 -9.0379 44.4005 -44.5207 -79.87 -46.5177 -10.6413 TIMING: 43812500 CPU: 49586.8, 0.00966843/step Wall: 49586.8, 0.00966843/step, 16.6176 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43812500 1872.0861 10561.4465 6839.5120 82.1949 -81521.4411 623.0740 0.0000 0.0000 24569.6266 -36973.5010 312.2340 -61543.1276 -36800.0967 310.6356 -22.4405 19.6694 350703.0742 1.4654 1.0504 PRESSURE: 43813000 153.081 25.8163 -298.267 25.8163 161.706 110.535 -298.267 110.535 314.509 GPRESSURE: 43813000 224.725 238.216 -217.792 121.085 246.114 94.4959 -307.49 325.544 233.416 PRESSAVG: 43813000 22.4348 -47.7592 -18.8075 -47.7592 -1.16941 26.543 -18.8075 26.543 17.6399 GPRESSAVG: 43813000 24.9725 -49.5112 -18.3167 -46.5165 1.28473 25.2431 -17.0987 28.0026 17.8843 TIMING: 43813000 CPU: 49591.7, 0.00969436/step Wall: 49591.7, 0.00969436/step, 16.6608 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43813000 1913.6772 10447.6698 6854.2052 95.2647 -81461.8966 837.1624 0.0000 0.0000 24460.1105 -36853.8068 310.8423 -61313.9173 -36678.8165 310.7942 209.7654 234.7517 350998.8764 12.9684 14.7138 PRESSURE: 43813500 -334.7 107.545 196.876 107.545 -122.114 -134.325 196.876 -134.325 -349.495 GPRESSURE: 43813500 -418.166 141.539 111.052 109.408 -51.552 -191.64 192.257 -165.847 -317.277 PRESSAVG: 43813500 -65.543 7.84316 -28.2008 7.84316 3.25512 -31.5086 -28.2008 -31.5086 -22.6802 GPRESSAVG: 43813500 -67.4115 9.65693 -30.2764 7.64321 3.81102 -31.6336 -26.6055 -33.3163 -21.2797 TIMING: 43813500 CPU: 49596.5, 0.0097159/step Wall: 49596.5, 0.00971589/step, 16.6965 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43813500 1910.5052 10528.9708 6824.5183 82.4895 -81358.5173 647.4986 0.0000 0.0000 24635.6975 -36728.8373 313.0736 -61364.5348 -36558.6072 311.5436 -268.7696 -262.3316 352458.9267 -28.3227 -28.2934 LDB: ============= START OF LOAD BALANCING ============== 49600.6 LDB: ============== END OF LOAD BALANCING =============== 49600.6 LDB: =============== DONE WITH MIGRATION ================ 49600.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49601 LDB: Largest compute 2463 load 0.041754 is 12.6% of average load 0.330717 LDB: Average compute 0.012458 is 3.8% of average load 0.330717 LDB: TIME 49601 LOAD: AVG 0.330717 MAX 0.354477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49601 LOAD: AVG 0.330717 MAX 0.354477 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49601 LOAD: AVG 0.330717 MAX 0.349894 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49601 LDB: =============== DONE WITH MIGRATION ================ 49601 Info: useSync: 1 useProxySync: 0 PRESSURE: 43814000 -252.628 -136.056 -308.904 -136.056 -639.224 344.821 -308.904 344.821 -354.23 GPRESSURE: 43814000 -296.136 -127.997 -307.377 112.571 -590.923 308.949 -190.154 377.002 -362.959 PRESSAVG: 43814000 -43.8814 32.3321 -63.7727 32.3321 41.4294 -1.50516 -63.7727 -1.50516 4.07807 GPRESSAVG: 43814000 -42.4986 32.3354 -61.997 32.7952 40.9939 -0.308356 -64.2947 -2.01997 3.7402 TIMING: 43814000 CPU: 49601.3, 0.00959033/step Wall: 49601.3, 0.00959033/step, 16.4794 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43814000 1949.6417 10496.0477 6839.5762 96.3116 -81166.6611 310.7445 0.0000 0.0000 24519.8849 -36954.4545 311.6019 -61474.3393 -36775.2433 312.3330 -415.3607 -416.6724 351001.3323 0.5420 0.7451 PRESSURE: 43814500 507.658 -382.958 2.87438 -382.958 233.422 -13.679 2.87438 -13.679 176.919 GPRESSURE: 43814500 519.194 -239.814 -26.6223 -243.661 294.36 18.0164 -66.3565 -57.0361 210.621 PRESSAVG: 43814500 -25.7421 25.8187 -16.1914 25.8187 -9.48408 -91.4952 -16.1914 -91.4952 9.02601 GPRESSAVG: 43814500 -27.9175 26.3193 -17.2263 27.7584 -9.8797 -92.4497 -15.9474 -91.5037 10.8501 TIMING: 43814500 CPU: 49606.2, 0.00972219/step Wall: 49606.2, 0.0097222/step, 16.7046 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43814500 1885.7391 10522.2622 6810.5066 89.6795 -81654.5901 787.1117 0.0000 0.0000 24582.5674 -36976.7236 312.3985 -61559.2910 -36803.8979 311.1799 305.9997 341.3917 350170.0649 -8.7334 -8.9824 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 610.735 113.431 -89.9485 113.431 111.733 -15.6655 -89.9485 -15.6655 -435.373 GPRESSURE: 43815000 543.096 160.828 57.3286 154.086 249.535 -23.9243 15.6091 42.3568 -420.368 PRESSAVG: 43815000 14.3337 22.264 25.6461 22.264 -8.47455 -23.9152 25.6461 -23.9152 -5.08393 GPRESSAVG: 43815000 17.1961 21.7959 23.9368 22.2224 -9.4928 -25.4598 25.8498 -21.9987 -6.99765 TIMING: 43815000 CPU: 49611, 0.00974982/step Wall: 49611, 0.00974981/step, 16.7507 hours remaining, 3945.199219 MB of memory 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 1957.3355 10446.4033 6826.0743 90.4503 -81686.1498 813.9030 0.0000 0.0000 24537.9064 -37014.0771 311.8309 -61551.9835 -36840.7685 310.6128 95.6983 124.0874 350723.7176 0.2584 0.2352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43815000 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 2463 load 0.043563 is 13.3% of average load 0.328752 LDB: Average compute 0.012449 is 3.8% of average load 0.328752 LDB: TIME 49616.6 LOAD: AVG 0.328752 MAX 0.356556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49616.6 LOAD: AVG 0.328752 MAX 0.356556 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49616.6 LOAD: AVG 0.328752 MAX 0.348067 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49616.6 LDB: =============== DONE WITH MIGRATION ================ 49616.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43815500 -136.993 87.0924 85.3425 87.0924 639.849 -6.06059 85.3425 -6.06059 -252.008 GPRESSURE: 43815500 -167.442 113.932 92.7192 -27.7954 533.523 97.2063 -7.17895 267.055 -52.8098 PRESSAVG: 43815500 2.37024 -0.827805 6.05042 -0.827805 27.4603 -21.4264 6.05042 -21.4264 4.63131 GPRESSAVG: 43815500 0.936289 -0.0645882 6.49649 -3.04057 26.4853 -21.3588 5.17203 -19.3243 5.80246 TIMING: 43815500 CPU: 49615.9, 0.00974407/step Wall: 49615.9, 0.00974407/step, 16.7395 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43815500 1883.4710 10431.1529 6817.2873 87.5172 -81700.0390 870.3512 0.0000 0.0000 24414.1556 -37196.1038 310.2583 -61610.2594 -37015.7409 309.9134 83.6160 104.4238 350258.7009 11.4873 11.0747 PRESSURE: 43816000 -146.885 393.63 -143.627 393.63 -43.0971 49.6186 -143.627 49.6186 -301.653 GPRESSURE: 43816000 -187.473 294.993 13.2479 440.591 -52.9958 16.2247 -153.199 -16.8273 -226.664 PRESSAVG: 43816000 36.2726 -24.1523 -5.25454 -24.1523 -18.7764 14.1819 -5.25454 14.1819 -11.3481 GPRESSAVG: 43816000 35.9412 -23.832 -6.12609 -21.7269 -17.7425 14.4752 -3.97137 13.1081 -10.6561 TIMING: 43816000 CPU: 49620.7, 0.00960371/step Wall: 49620.7, 0.00960371/step, 16.497 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43816000 1843.8769 10443.9832 6814.9703 89.0307 -81267.5432 536.3987 0.0000 0.0000 24390.2100 -37149.0734 309.9540 -61539.2834 -36978.9401 309.8118 -163.8784 -155.7111 350657.4252 2.0494 2.5142 PRESSURE: 43816500 -44.5101 23.4739 -185.089 23.4739 -305.412 -222.492 -185.089 -222.492 -115.055 GPRESSURE: 43816500 -142.002 124.424 -210.221 -97.5344 -200.681 -212.267 -120.109 -209.9 -55.9441 PRESSAVG: 43816500 4.73132 -21.088 -64.533 -21.088 69.4027 -58.05 -64.533 -58.05 -16.4623 GPRESSAVG: 43816500 5.58111 -20.5118 -64.9119 -22.1859 68.0123 -58.4531 -64.2453 -56.6849 -14.4637 TIMING: 43816500 CPU: 49625.5, 0.00961897/step Wall: 49625.5, 0.00961897/step, 16.5219 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43816500 1892.4735 10429.5378 6813.8019 105.8147 -81397.9798 562.0361 0.0000 0.0000 24709.4377 -36884.8782 314.0107 -61594.3159 -36713.7510 310.4273 -154.9923 -132.8757 349050.0443 19.2239 19.7099 LDB: ============= START OF LOAD BALANCING ============== 49631.6 LDB: ============== END OF LOAD BALANCING =============== 49631.6 LDB: =============== DONE WITH MIGRATION ================ 49631.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49632 LDB: Largest compute 2547 load 0.041036 is 12.5% of average load 0.329245 LDB: Average compute 0.012481 is 3.8% of average load 0.329245 LDB: TIME 49632 LOAD: AVG 0.329245 MAX 0.355942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49632 LOAD: AVG 0.329245 MAX 0.355942 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49632 LOAD: AVG 0.329245 MAX 0.348469 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49632 LDB: =============== DONE WITH MIGRATION ================ 49632 Info: useSync: 1 useProxySync: 0 PRESSURE: 43817000 196.671 -226.191 6.10949 -226.191 220.98 -180.862 6.10949 -180.862 633.869 GPRESSURE: 43817000 243.822 -204.051 47.9172 -182.907 224.905 -327.101 -150.41 -176.405 680.437 PRESSAVG: 43817000 51.049 35.6863 -38.3317 35.6863 8.28836 9.40673 -38.3317 9.40673 -7.98503 GPRESSAVG: 43817000 50.4185 36.2116 -38.3819 36.8427 9.1437 10.4259 -38.5474 9.50365 -7.78527 TIMING: 43817000 CPU: 49630.4, 0.00965994/step Wall: 49630.4, 0.00965994/step, 16.5909 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43817000 1888.4960 10384.5651 6876.6334 82.9693 -81567.0028 696.6573 0.0000 0.0000 24383.3397 -37254.3421 309.8667 -61637.6818 -37076.0343 311.0514 350.5069 383.0545 350185.7767 17.1174 17.2590 PRESSURE: 43817500 177.515 -156.774 -333.418 -156.774 255.408 -60.4417 -333.418 -60.4417 165.814 GPRESSURE: 43817500 287.628 -2.24367 -279.441 19.8794 201.66 -223.475 -332.983 -40.3148 186.661 PRESSAVG: 43817500 61.9724 -20.7967 -10.7681 -20.7967 -53.2528 10.0265 -10.7681 10.0265 -4.49507 GPRESSAVG: 43817500 63.4349 -19.6069 -12.0504 -19.7066 -53.4524 10.2347 -10.0108 10.2581 -6.2778 TIMING: 43817500 CPU: 49635.2, 0.00965431/step Wall: 49635.2, 0.00965431/step, 16.5799 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43817500 1864.0693 10440.5362 6820.1881 83.0845 -81387.3203 573.3296 0.0000 0.0000 24430.6446 -37175.4681 310.4678 -61606.1127 -36996.0118 310.2297 199.5787 225.3162 351343.0133 1.4082 1.2349 PRESSURE: 43818000 -495.975 -285.242 36.6105 -285.242 19.9631 119.143 36.6105 119.143 240.305 GPRESSURE: 43818000 -404.264 -339.147 -109.891 -271.017 36.4597 66.3072 -66.969 138.675 149.206 PRESSAVG: 43818000 -6.64938 -67.8074 22.784 -67.8074 -3.55642 55.9574 22.784 55.9574 -6.86267 GPRESSAVG: 43818000 -5.95457 -66.4892 22.0633 -67.6337 -2.1694 55.1922 23.5572 55.0103 -9.15306 TIMING: 43818000 CPU: 49640, 0.00958746/step Wall: 49640, 0.00958746/step, 16.4638 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43818000 1883.2244 10488.9763 6876.6123 85.9470 -81199.5917 571.6052 0.0000 0.0000 24449.6384 -36843.5883 310.7092 -61293.2267 -36673.7289 310.6815 -78.5689 -72.8661 351418.2388 -5.6895 -5.7590 PRESSURE: 43818500 386.503 -250.756 -160.392 -250.756 285.05 77.6215 -160.392 77.6215 731.29 GPRESSURE: 43818500 565.274 -258.693 -83.256 -219.747 331.478 132.272 -28.7769 67.309 573.532 PRESSAVG: 43818500 38.6899 36.7663 -41.5751 36.7663 27.9586 60.4616 -41.5751 60.4616 -2.37432 GPRESSAVG: 43818500 37.4574 36.9021 -41.26 35.4864 29.8525 62.6215 -40.9535 61.2129 -1.38139 TIMING: 43818500 CPU: 49644.8, 0.00961084/step Wall: 49644.8, 0.00961083/step, 16.5026 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43818500 1967.2183 10520.2895 6881.3184 101.4995 -81833.3295 880.5837 0.0000 0.0000 24520.8118 -36961.6083 311.6137 -61482.4201 -36794.1463 310.7870 467.6143 490.0948 350067.4012 21.4247 21.9762 LDB: ============= START OF LOAD BALANCING ============== 49647 LDB: ============== END OF LOAD BALANCING =============== 49647 LDB: =============== DONE WITH MIGRATION ================ 49647 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49647.4 LDB: Largest compute 2522 load 0.039760 is 12.1% of average load 0.329953 LDB: Average compute 0.012445 is 3.8% of average load 0.329953 LDB: TIME 49647.4 LOAD: AVG 0.329953 MAX 0.354712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49647.4 LOAD: AVG 0.329953 MAX 0.354712 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49647.4 LOAD: AVG 0.329953 MAX 0.349472 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49647.4 LDB: =============== DONE WITH MIGRATION ================ 49647.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43819000 -215.619 -334.943 70.7276 -334.943 -359.476 125.868 70.7276 125.868 -538.731 GPRESSURE: 43819000 -260.961 -232.248 34.0639 -373.183 -280.833 64.2893 254.007 -42.55 -545.731 PRESSAVG: 43819000 15.689 38.8343 33.2182 38.8343 11.2544 16.0647 33.2182 16.0647 -18.9511 GPRESSAVG: 43819000 18.3155 38.5865 31.7935 41.668 10.1364 16.0852 33.5271 16.8478 -18.4242 TIMING: 43819000 CPU: 49649.6, 0.00971004/step Wall: 49649.6, 0.00971004/step, 16.6716 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43819000 1870.8086 10470.6387 6832.6495 93.1447 -81176.0776 379.9495 0.0000 0.0000 24592.1215 -36936.7651 312.5199 -61528.8865 -36765.4070 310.9236 -371.2753 -362.5081 350702.2127 2.6641 3.3426 PRESSURE: 43819500 -11.6364 -243.101 100.476 -243.101 -362.182 93.6524 100.476 93.6524 13.0218 GPRESSURE: 43819500 26.2418 -274.187 117.855 -137.487 -245.841 80.9401 77.6714 -67.0978 -57.0361 PRESSAVG: 43819500 9.35314 -12.4654 43.6374 -12.4654 -5.39 32.3826 43.6374 32.3826 -7.51786 GPRESSAVG: 43819500 8.85359 -11.5788 43.4362 -11.1108 -6.06479 33.5713 46.316 30.788 -6.03195 TIMING: 43819500 CPU: 49654.4, 0.00958845/step Wall: 49654.4, 0.00958845/step, 16.4615 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43819500 1935.8932 10584.1691 6842.8267 86.7229 -81495.6631 463.2873 0.0000 0.0000 24510.9176 -37071.8463 311.4879 -61582.7639 -36902.1801 310.3124 -120.2655 -92.2119 348609.3506 -1.1849 -1.0810 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 233.624 101.47 -53.1613 101.47 201.149 225.553 -53.1613 225.553 110.656 GPRESSURE: 43820000 138.29 80.0493 -13.5438 61.7883 261.238 222.241 154.859 227.795 188.26 PRESSAVG: 43820000 -16.3833 -12.4458 -18.57 -12.4458 -3.28358 127.56 -18.57 127.56 8.06172 GPRESSAVG: 43820000 -14.3292 -14.4559 -17.8668 -10.9182 -2.99999 125.892 -19.7701 127.216 7.58169 TIMING: 43820000 CPU: 49659.3, 0.00965626/step Wall: 49659.3, 0.00965626/step, 16.5766 hours remaining, 3945.199219 MB of memory 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 1877.2982 10478.7392 6839.2477 100.7590 -81446.6166 715.7564 0.0000 0.0000 24648.3054 -36786.5108 313.2339 -61434.8162 -36603.1155 311.6999 181.8099 195.9294 349961.2074 -3.8684 -3.2492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43820000 LDB: ============= START OF LOAD BALANCING ============== 49662.4 LDB: ============== END OF LOAD BALANCING =============== 49662.4 LDB: =============== DONE WITH MIGRATION ================ 49662.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49662.8 LDB: Largest compute 2463 load 0.041899 is 12.7% of average load 0.328786 LDB: Average compute 0.012458 is 3.8% of average load 0.328786 LDB: TIME 49662.8 LOAD: AVG 0.328786 MAX 0.349918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49662.8 LOAD: AVG 0.328786 MAX 0.349918 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49662.8 LOAD: AVG 0.328786 MAX 0.34798 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49662.8 LDB: =============== DONE WITH MIGRATION ================ 49662.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43820500 -268.999 187.953 -160.464 187.953 -537.872 211.78 -160.464 211.78 -266.721 GPRESSURE: 43820500 -162.166 55.1646 -121.045 71.2204 -429.112 96.896 -37.3276 142.703 -396.546 PRESSAVG: 43820500 37.9438 58.8418 20.6418 58.8418 -17.4435 12.1072 20.6418 12.1072 -30.4886 GPRESSAVG: 43820500 38.7872 59.5833 19.933 58.2524 -16.8778 11.7742 20.4786 12.0918 -32.1792 TIMING: 43820500 CPU: 49664.1, 0.00960014/step Wall: 49664.1, 0.00960014/step, 16.4789 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43820500 1928.5346 10545.9293 6799.5063 87.4935 -81625.9536 706.8625 0.0000 0.0000 24457.0879 -37100.5393 310.8039 -61557.6273 -36923.4698 311.6631 -357.8636 -329.2747 349483.0278 -3.3294 -3.4233 PRESSURE: 43821000 464.017 -168.864 300.452 -168.864 2.35759 415.547 300.452 415.547 -294.082 GPRESSURE: 43821000 454.291 -135.623 277.284 -226.006 27.744 469.819 215.597 262.286 -339.042 PRESSAVG: 43821000 7.84809 62.0537 -27.2395 62.0537 -12.7176 48.1768 -27.2395 48.1768 -8.81339 GPRESSAVG: 43821000 6.72863 63.5653 -26.1142 62.6591 -12.6396 47.485 -27.5958 47.875 -8.84574 TIMING: 43821000 CPU: 49668.9, 0.00962098/step Wall: 49668.9, 0.00962098/step, 16.5133 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43821000 1876.5593 10531.1220 6822.7164 83.8729 -81652.5871 668.1958 0.0000 0.0000 24376.7999 -37293.3209 309.7835 -61670.1209 -37112.4632 310.3848 57.4309 47.6641 350216.5733 -4.5610 -4.9189 PRESSURE: 43821500 41.2405 211.633 -200.542 211.633 -51.6926 207.176 -200.542 207.176 -129.023 GPRESSURE: 43821500 8.34232 210.188 -19.0734 139.036 24.921 177.234 -232.21 296.783 -109.342 PRESSAVG: 43821500 -9.24662 10.544 -47.9845 10.544 -28.5436 104.06 -47.9845 104.06 -8.28084 GPRESSAVG: 43821500 -10.6329 11.0316 -46.6756 11.662 -28.191 103.552 -49.8861 104.313 -7.56097 TIMING: 43821500 CPU: 49673.7, 0.00970599/step Wall: 49673.7, 0.00970599/step, 16.6579 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43821500 1819.9876 10357.7936 6878.0021 99.5575 -81746.6816 644.8416 0.0000 0.0000 24314.9234 -37631.5759 308.9972 -61946.4992 -37440.8711 309.3992 -46.4918 -25.3597 350715.1060 -15.3570 -15.4616 LDB: ============= START OF LOAD BALANCING ============== 49677.9 LDB: ============== END OF LOAD BALANCING =============== 49677.9 LDB: =============== DONE WITH MIGRATION ================ 49677.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49678.3 LDB: Largest compute 2651 load 0.042275 is 12.8% of average load 0.329673 LDB: Average compute 0.012514 is 3.8% of average load 0.329673 LDB: TIME 49678.3 LOAD: AVG 0.329673 MAX 0.3564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49678.3 LOAD: AVG 0.329673 MAX 0.3564 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49678.3 LOAD: AVG 0.329673 MAX 0.348381 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49678.3 LDB: =============== DONE WITH MIGRATION ================ 49678.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43822000 193.343 -178.67 -22.4529 -178.67 100.404 203.657 -22.4529 203.657 -148.561 GPRESSURE: 43822000 225.778 -256.676 -29.1064 -251.971 141.73 264.627 -27.3943 229.969 -201.101 PRESSAVG: 43822000 17.2632 12.956 -89.9301 12.956 39.7929 -14.5934 -89.9301 -14.5934 2.16197 GPRESSAVG: 43822000 17.5315 13.3391 -91.6419 10.7159 39.9135 -12.7014 -88.1356 -12.5888 2.20282 TIMING: 43822000 CPU: 49678.6, 0.00973615/step Wall: 49678.6, 0.00973615/step, 16.7083 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43822000 1910.1614 10463.5827 6846.4311 88.8018 -81551.3198 562.4241 0.0000 0.0000 24121.7244 -37558.1943 306.5420 -61679.9187 -37375.0223 308.7207 48.3954 55.4689 348113.9106 19.7393 19.8826 PRESSURE: 43822500 474.953 87.6754 314.963 87.6754 351.835 546.611 314.963 546.611 -73.7639 GPRESSURE: 43822500 503.288 52.3783 206.088 106.155 364.684 433.279 470.61 461.951 -35.5886 PRESSAVG: 43822500 -12.9438 75.3012 6.39779 75.3012 36.1248 9.86621 6.39779 9.86621 8.70045 GPRESSAVG: 43822500 -12.9145 76.1766 6.67598 77.6462 35.326 9.88257 7.04104 10.6486 8.81307 TIMING: 43822500 CPU: 49683.4, 0.00969431/step Wall: 49683.4, 0.00969431/step, 16.6352 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43822500 1916.0811 10418.9438 6826.0350 82.5923 -81656.7736 688.4479 0.0000 0.0000 24387.3448 -37337.3286 309.9176 -61724.6734 -37163.6954 309.7879 251.0081 277.4610 349651.8249 10.6271 10.4082 PRESSURE: 43823000 -4.11778 71.9256 -267.616 71.9256 -404.943 38.623 -267.616 38.623 374.528 GPRESSURE: 43823000 -65.1375 9.46827 -264.854 188.247 -231.47 -21.919 -256.287 128.46 354.069 PRESSAVG: 43823000 10.225 16.3921 -64.633 16.3921 23.6638 21.6498 -64.633 21.6498 -6.49007 GPRESSAVG: 43823000 9.62229 14.2255 -63.4906 16.0784 23.4178 23.232 -65.9253 23.1685 -5.22675 TIMING: 43823000 CPU: 49688.3, 0.00968384/step Wall: 49688.3, 0.00968385/step, 16.6159 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43823000 1896.4481 10431.3985 6820.0107 76.9116 -81542.1327 615.1724 0.0000 0.0000 24470.9186 -37231.2728 310.9796 -61702.1914 -37064.7564 310.3376 -11.5108 19.1541 349303.4662 9.1329 9.2711 LDB: ============= START OF LOAD BALANCING ============== 49693.4 LDB: ============== END OF LOAD BALANCING =============== 49693.4 LDB: =============== DONE WITH MIGRATION ================ 49693.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49693.8 LDB: Largest compute 77 load 0.039783 is 12.1% of average load 0.330030 LDB: Average compute 0.012484 is 3.8% of average load 0.330030 LDB: TIME 49693.8 LOAD: AVG 0.33003 MAX 0.36144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49693.8 LOAD: AVG 0.33003 MAX 0.36144 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49693.8 LOAD: AVG 0.33003 MAX 0.349664 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49693.8 LDB: =============== DONE WITH MIGRATION ================ 49693.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43823500 -61.4069 98.4244 -57.4982 98.4244 362.65 338.084 -57.4982 338.084 -25.1666 GPRESSURE: 43823500 5.12565 116.861 57.0825 9.75946 290.397 248.808 54.7407 60.6961 135.873 PRESSAVG: 43823500 -84.3648 -8.81674 -53.0084 -8.81674 52.9648 40.3841 -53.0084 40.3841 -5.23485 GPRESSAVG: 43823500 -84.3976 -8.56622 -53.7392 -9.72571 53.0586 40.094 -50.7204 39.9394 -3.47932 TIMING: 43823500 CPU: 49693.1, 0.00966443/step Wall: 49693.1, 0.00966443/step, 16.5812 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43823500 1892.5029 10488.3086 6847.1150 92.8557 -81707.6884 781.7474 0.0000 0.0000 24580.3598 -37024.7991 312.3704 -61605.1589 -36838.7097 311.2315 92.0256 143.7986 350176.9665 -12.2116 -11.6061 PRESSURE: 43824000 21.7776 -87.6274 279.452 -87.6274 148.506 115.541 279.452 115.541 344.933 GPRESSURE: 43824000 255.468 -271.364 159.288 -139.893 77.5768 43.4981 113.099 120.535 304.567 PRESSAVG: 43824000 -35.6587 44.2472 -4.25165 44.2472 26.2254 94.8095 -4.25165 94.8095 26.2412 GPRESSAVG: 43824000 -35.2317 44.08 -3.91154 46.7779 27.7229 93.8341 -3.58576 95.9352 24.4715 TIMING: 43824000 CPU: 49698, 0.00966329/step Wall: 49698, 0.00966329/step, 16.5779 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43824000 1889.9942 10609.4515 6862.2737 73.7914 -81134.0625 554.7484 0.0000 0.0000 24327.0617 -36816.7416 309.1515 -61143.8033 -36645.5975 311.4779 171.7389 212.5373 349885.2243 5.6026 5.6543 PRESSURE: 43824500 -219.653 -329.636 -160.927 -329.636 16.688 11.6684 -160.927 11.6684 -227.564 GPRESSURE: 43824500 -233.567 -114.35 -96.816 6.62111 18.1025 4.1698 -273.927 79.9118 -168.371 PRESSAVG: 43824500 21.3021 87.0581 -5.72778 87.0581 12.3828 24.0571 -5.72778 24.0571 -1.1418 GPRESSAVG: 43824500 21.3019 89.5764 -6.07456 88.788 11.9962 23.3714 -4.49169 24.1026 -1.44286 TIMING: 43824500 CPU: 49702.8, 0.00967475/step Wall: 49702.8, 0.00967475/step, 16.5962 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43824500 1894.7449 10485.7453 6867.8093 98.9291 -81508.0970 665.3855 0.0000 0.0000 24442.9064 -37052.5766 310.6236 -61495.4830 -36877.3222 311.2935 -143.5095 -127.9450 350459.8298 10.8477 10.6184 LDB: ============= START OF LOAD BALANCING ============== 49708.8 LDB: ============== END OF LOAD BALANCING =============== 49708.8 LDB: =============== DONE WITH MIGRATION ================ 49708.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49709.2 LDB: Largest compute 107 load 0.044427 is 13.5% of average load 0.329862 LDB: Average compute 0.012464 is 3.8% of average load 0.329862 LDB: TIME 49709.2 LOAD: AVG 0.329862 MAX 0.358342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49709.2 LOAD: AVG 0.329862 MAX 0.358342 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49709.2 LOAD: AVG 0.329862 MAX 0.34909 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49709.2 LDB: =============== DONE WITH MIGRATION ================ 49709.2 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 -88.1067 165.953 81.6546 165.953 168.832 -1.67353 81.6546 -1.67353 -64.573 GPRESSURE: 43825000 7.58592 132.848 72.2723 127.75 175.099 -206.463 -55.6791 -155 -90.2794 PRESSAVG: 43825000 -30.1266 27.0502 0.569317 27.0502 15.3773 11.0667 0.569317 11.0667 5.6992 GPRESSAVG: 43825000 -30.4653 25.4512 -0.580303 26.9882 16.1325 11.9128 -0.0739686 10.6303 4.2594 TIMING: 43825000 CPU: 49707.7, 0.0097339/step Wall: 49707.7, 0.0097339/step, 16.6963 hours remaining, 3945.199219 MB of memory 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 1931.3890 10410.1802 6854.7728 89.1720 -81334.5252 555.3550 0.0000 0.0000 24600.5967 -36893.0595 312.6276 -61493.6563 -36716.1341 311.1207 5.3840 30.8017 350343.2584 -3.0167 -3.3578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43825000 PRESSURE: 43825500 -193.864 -354.504 -212.418 -354.504 -80.3473 134.976 -212.418 134.976 -177.458 GPRESSURE: 43825500 -131.418 -417.03 -93.6229 -262.818 -42.3334 178.197 -51.8623 147.539 -182.353 PRESSAVG: 43825500 -33.7847 81.3246 5.99392 81.3246 10.6657 19.4931 5.99392 19.4931 -17.9089 GPRESSAVG: 43825500 -31.5886 82.5813 5.33588 80.7569 10.8405 18.6094 6.22433 18.8358 -19.1961 TIMING: 43825500 CPU: 49712.5, 0.00964174/step Wall: 49712.5, 0.00964174/step, 16.5369 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43825500 1894.2965 10414.4562 6907.6670 93.3686 -81212.8182 335.7722 0.0000 0.0000 24625.8999 -36941.3578 312.9491 -61567.2578 -36770.2300 311.2581 -150.5565 -118.7013 350330.7781 -13.6760 -13.3147 PRESSURE: 43826000 87.0766 0.571686 -172.748 0.571686 397.749 -0.935508 -172.748 -0.935508 -307.171 GPRESSURE: 43826000 42.1815 7.36313 -85.0372 -14.3038 343.122 17.2958 -192.017 162.997 -98.0931 PRESSAVG: 43826000 13.3225 58.42 7.77606 58.42 76.1962 34.6574 7.77606 34.6574 -5.98493 GPRESSAVG: 43826000 11.4031 59.0611 9.19339 58.4815 76.9919 36.069 6.67893 34.7835 -5.09826 TIMING: 43826000 CPU: 49717.3, 0.00959185/step Wall: 49717.3, 0.00959185/step, 16.45 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43826000 1910.5346 10515.7285 6885.6674 96.3133 -81613.6996 608.8116 0.0000 0.0000 24452.3983 -37144.2460 310.7443 -61596.6443 -36963.6567 310.1515 59.2183 95.7367 349060.4285 27.8446 27.7656 PRESSURE: 43826500 -76.2162 100.771 93.4449 100.771 242.29 -218.051 93.4449 -218.051 390.963 GPRESSURE: 43826500 25.6272 6.71962 -89.5692 56.646 102.218 -224.737 263.499 -267.058 391.102 PRESSAVG: 43826500 38.7109 5.16251 -23.2818 5.16251 2.61444 -31.2179 -23.2818 -31.2179 30.6998 GPRESSAVG: 43826500 39.1547 6.0936 -22.7542 6.87732 3.12168 -33.0624 -25.2434 -29.6696 29.8649 TIMING: 43826500 CPU: 49722.1, 0.00966375/step Wall: 49722.1, 0.00966375/step, 16.572 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43826500 1910.9354 10444.8348 6856.4654 90.9179 -81383.2586 468.9958 0.0000 0.0000 24394.6865 -37216.4227 310.0109 -61611.1092 -37039.2087 310.3091 185.6790 172.9821 349810.9988 24.0084 24.0471 LDB: ============= START OF LOAD BALANCING ============== 49724.3 LDB: ============== END OF LOAD BALANCING =============== 49724.3 LDB: =============== DONE WITH MIGRATION ================ 49724.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49724.7 LDB: Largest compute 107 load 0.044727 is 13.5% of average load 0.330796 LDB: Average compute 0.012486 is 3.8% of average load 0.330796 LDB: TIME 49724.7 LOAD: AVG 0.330796 MAX 0.352925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49724.7 LOAD: AVG 0.330796 MAX 0.352925 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49724.7 LOAD: AVG 0.330796 MAX 0.347491 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49724.7 LDB: =============== DONE WITH MIGRATION ================ 49724.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43827000 111.797 -189.089 350.378 -189.089 115.97 160.131 350.378 160.131 -254.055 GPRESSURE: 43827000 178.244 -150.403 279.094 -194.174 66.8458 317.518 292.99 165.832 -237.664 PRESSAVG: 43827000 16.768 -15.6706 5.38142 -15.6706 -4.00728 -27.485 5.38142 -27.485 -13.932 GPRESSAVG: 43827000 18.1235 -15.7864 6.12874 -17.2956 -3.25446 -29.3947 6.87613 -25.9504 -12.5232 TIMING: 43827000 CPU: 49726.9, 0.00966814/step Wall: 49726.9, 0.00966814/step, 16.5782 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43827000 1880.1066 10387.7979 6884.1218 95.7192 -81306.1548 547.7406 0.0000 0.0000 24406.2417 -37104.4270 310.1577 -61510.6687 -36922.6711 310.0661 -8.7630 2.4753 349327.1841 -0.3904 0.7819 PRESSURE: 43827500 -231.648 -138.531 -582.09 -138.531 173.715 222.615 -582.09 222.615 160.563 GPRESSURE: 43827500 -135.738 -9.88893 -622.869 -232.754 56.6194 248.794 -236.557 116.037 255.311 PRESSAVG: 43827500 17.9261 -34.7898 50.9543 -34.7898 -45.0625 28.7533 50.9543 28.7533 10.0778 GPRESSAVG: 43827500 19.9639 -33.7341 52.1654 -36.4743 -44.5004 28.1719 51.0046 27.7293 9.66846 TIMING: 43827500 CPU: 49731.8, 0.00968468/step Wall: 49731.8, 0.00968468/step, 16.6052 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43827500 1892.2521 10597.6008 6807.2513 90.1784 -81521.9696 577.3931 0.0000 0.0000 24422.8058 -37134.4883 310.3682 -61557.2940 -36956.6841 310.1374 34.2098 58.7309 350157.5797 -5.6862 -4.9560 PRESSURE: 43828000 -409.128 1.3697 111.578 1.3697 -649.227 223.467 111.578 223.467 -36.4265 GPRESSURE: 43828000 -292.628 -63.3206 110.556 5.62243 -569.757 245.899 135.663 403.089 -208.159 PRESSAVG: 43828000 -3.16917 -20.4255 26.707 -20.4255 -71.9046 28.7493 26.707 28.7493 -2.31323 GPRESSAVG: 43828000 -4.70014 -21.1269 27.4477 -21.6832 -70.3799 29.4317 26.501 28.9193 -2.09452 TIMING: 43828000 CPU: 49736.6, 0.00972197/step Wall: 49736.6, 0.00972197/step, 16.6678 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43828000 1920.5631 10486.7935 6837.4806 88.5463 -81289.2902 591.8116 0.0000 0.0000 24310.3369 -37053.7582 308.9389 -61364.0950 -36884.0962 309.6356 -364.9273 -356.8480 351294.2319 -25.7957 -25.7249 LDB: ============= START OF LOAD BALANCING ============== 49739.8 LDB: ============== END OF LOAD BALANCING =============== 49739.8 LDB: =============== DONE WITH MIGRATION ================ 49739.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49740.2 LDB: Largest compute 2514 load 0.045378 is 13.7% of average load 0.330894 LDB: Average compute 0.012470 is 3.8% of average load 0.330894 LDB: TIME 49740.2 LOAD: AVG 0.330894 MAX 0.35915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49740.2 LOAD: AVG 0.330894 MAX 0.35915 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49740.2 LOAD: AVG 0.330894 MAX 0.34896 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49740.2 LDB: =============== DONE WITH MIGRATION ================ 49740.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43828500 171.74 -126.509 -90.5802 -126.509 158.548 -108.846 -90.5802 -108.846 201.517 GPRESSURE: 43828500 140.606 -228.915 -261.692 -58.3248 296.837 -81.006 77.0383 -108.285 195.546 PRESSAVG: 43828500 -33.8739 -2.41789 -10.791 -2.41789 -29.678 21.8735 -10.791 21.8735 -11.7131 GPRESSAVG: 43828500 -34.174 -1.29975 -13.1244 -2.41254 -30.5514 21.638 -11.7514 20.2755 -12.4563 TIMING: 43828500 CPU: 49741.5, 0.00969735/step Wall: 49741.5, 0.00969735/step, 16.6242 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43828500 1904.0926 10272.0245 6825.7726 94.9960 -81711.6413 742.2588 0.0000 0.0000 24471.7825 -37400.7143 310.9906 -61872.4968 -37221.6915 309.6133 177.2681 210.9963 349198.8008 -25.0884 -25.7273 PRESSURE: 43829000 406.509 4.39926 -8.91294 4.39926 28.1682 -32.3775 -8.91294 -32.3775 402.933 GPRESSURE: 43829000 479.273 19.1463 -145.169 211.999 139.27 15.3639 14.0338 -153.84 319.913 PRESSAVG: 43829000 -26.1106 17.2981 6.43897 17.2981 48.4709 11.1004 6.43897 11.1004 19.1258 GPRESSAVG: 43829000 -23.8978 17.7153 6.30973 17.2243 47.9619 12.747 5.12833 10.8409 17.6232 TIMING: 43829000 CPU: 49746.3, 0.00962651/step Wall: 49746.3, 0.00962651/step, 16.5014 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43829000 1948.9731 10442.8932 6847.7972 95.1404 -81960.4234 817.7873 0.0000 0.0000 24498.5456 -37309.2866 311.3307 -61807.8322 -37140.3033 309.6131 279.2033 312.8186 349054.9645 13.8287 13.8958 PRESSURE: 43829500 241.458 -42.1995 0.0809021 -42.1995 -304.127 40.5112 0.080902 40.5112 -34.0343 GPRESSURE: 43829500 231.261 32.3809 -140.899 -231.929 -246.793 89.0737 26.4393 -4.78751 -38.5821 PRESSAVG: 43829500 6.29749 -4.18865 12.0387 -4.18865 -10.0574 -1.76465 12.0387 -1.76465 25.1833 GPRESSAVG: 43829500 6.43917 -3.29053 11.8393 -4.94937 -8.3397 -3.04185 12.0029 -2.34709 23.8565 TIMING: 43829500 CPU: 49751.1, 0.0096686/step Wall: 49751.1, 0.0096686/step, 16.5723 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43829500 1895.6622 10450.8693 6851.5052 86.9863 -81702.7141 677.5427 0.0000 0.0000 24371.9744 -37368.1740 309.7222 -61740.1484 -37192.3010 308.8527 -32.2344 -18.0383 351153.5898 7.1411 7.3187 LDB: ============= START OF LOAD BALANCING ============== 49755.3 LDB: ============== END OF LOAD BALANCING =============== 49755.3 LDB: =============== DONE WITH MIGRATION ================ 49755.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49755.7 LDB: Largest compute 107 load 0.043867 is 13.3% of average load 0.329172 LDB: Average compute 0.012483 is 3.8% of average load 0.329172 LDB: TIME 49755.7 LOAD: AVG 0.329172 MAX 0.361712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49755.7 LOAD: AVG 0.329172 MAX 0.361712 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49755.7 LOAD: AVG 0.329172 MAX 0.348286 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49755.7 LDB: =============== DONE WITH MIGRATION ================ 49755.7 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 -32.1747 -73.6711 -10.563 -73.6711 148.688 -103.521 -10.563 -103.521 87.1313 GPRESSURE: 43830000 14.6901 -26.6724 -112.652 -94.6875 91.0844 -113.936 -20.4662 -151.668 125.068 PRESSAVG: 43830000 1.13799 22.7603 42.3202 22.7603 8.31911 -43.4654 42.3202 -43.4654 -6.96446 GPRESSAVG: 43830000 1.97567 24.312 42.6306 23.177 9.78264 -45.5558 41.3799 -43.3678 -9.05295 TIMING: 43830000 CPU: 49756, 0.00978956/step Wall: 49756, 0.00978956/step, 16.7782 hours remaining, 3945.199219 MB of memory 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 1929.7287 10444.6413 6831.5537 82.7800 -81401.4971 620.8543 0.0000 0.0000 24332.1245 -37159.8145 309.2158 -61491.9390 -36978.4397 309.3712 67.8816 76.9474 351582.0026 0.8309 0.9018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43830000 PRESSURE: 43830500 -288.819 -78.2134 430.184 -78.2134 30.1341 250.697 430.184 250.697 246.295 GPRESSURE: 43830500 -380.848 7.76126 233.367 53.9326 195.925 317.557 268.449 65.3732 275.206 PRESSAVG: 43830500 -23.8815 -29.3706 3.66743 -29.3706 22.0289 5.24592 3.66743 5.24592 13.5277 GPRESSAVG: 43830500 -24.4088 -30.5722 1.90629 -30.2289 23.2173 5.1396 4.06407 5.50952 12.3977 TIMING: 43830500 CPU: 49760.8, 0.00959929/step Wall: 49760.8, 0.00959929/step, 16.4508 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43830500 1917.0727 10459.8177 6820.4332 95.1832 -81592.2781 527.4005 0.0000 0.0000 24370.5834 -37401.7873 309.7045 -61772.3707 -37223.4713 309.8224 -4.1302 30.0942 349933.2850 3.8917 3.7354 PRESSURE: 43831000 -139.085 -50.5055 179.565 -50.5055 -286.199 332.177 179.565 332.177 491.103 GPRESSURE: 43831000 -258.3 40.4959 171.302 -256.065 -48.1289 207.815 148 314.56 392.267 PRESSAVG: 43831000 22.8029 -6.44386 10.4162 -6.44386 30.6481 -1.72264 10.4162 -1.72264 5.91211 GPRESSAVG: 43831000 21.558 -6.6149 10.9186 -6.54413 30.688 -3.45552 11.6413 -2.12337 4.27348 TIMING: 43831000 CPU: 49765.6, 0.00956099/step Wall: 49765.6, 0.00956099/step, 16.3838 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43831000 1932.2439 10476.2888 6811.1428 87.4925 -81364.1074 729.8466 0.0000 0.0000 24385.5985 -36941.4943 309.8954 -61327.0928 -36768.3769 310.0257 21.9395 28.6129 351766.7029 19.7877 18.8399 LDB: ============= START OF LOAD BALANCING ============== 49770.7 LDB: ============== END OF LOAD BALANCING =============== 49770.7 LDB: =============== DONE WITH MIGRATION ================ 49770.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49771.1 LDB: Largest compute 107 load 0.043037 is 13.0% of average load 0.330023 LDB: Average compute 0.012474 is 3.8% of average load 0.330023 LDB: TIME 49771.1 LOAD: AVG 0.330023 MAX 0.365369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49771.1 LOAD: AVG 0.330023 MAX 0.365369 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49771.1 LOAD: AVG 0.330023 MAX 0.349626 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49771.1 LDB: =============== DONE WITH MIGRATION ================ 49771.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43831500 219.836 66.2413 -10.0488 66.2413 207.689 114.345 -10.0488 114.345 -252.568 GPRESSURE: 43831500 49.7904 11.8045 35.6279 21.785 165.302 160.058 56.0232 72.3716 -49.2686 PRESSAVG: 43831500 32.6295 -0.409329 1.38899 -0.409329 1.66142 -13.7586 1.38899 -13.7586 2.58744 GPRESSAVG: 43831500 31.8317 0.379427 2.34773 1.33898 -0.134463 -12.2637 0.414904 -17.4399 4.07716 TIMING: 43831500 CPU: 49770.4, 0.00963082/step Wall: 49770.4, 0.00963082/step, 16.5021 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43831500 1947.4778 10458.1849 6810.3068 95.9841 -81231.6202 611.1937 0.0000 0.0000 24536.1586 -36772.3144 311.8087 -61308.4730 -36606.6226 310.4575 58.3191 55.2748 350187.2526 12.2928 11.9248 PRESSURE: 43832000 206.78 -145.166 122.533 -145.166 422.368 -374.943 122.533 -374.943 -729.064 GPRESSURE: 43832000 95.3076 -30.0349 206.017 -74.6967 489.569 -255.203 25.7112 -318.782 -613.561 PRESSAVG: 43832000 -4.29389 40.561 7.53399 40.561 35.0515 43.6896 7.53399 43.6896 -29.8445 GPRESSAVG: 43832000 -4.17125 43.7696 7.62902 38.2022 32.8258 45.1983 6.66423 43.8688 -27.0119 TIMING: 43832000 CPU: 49775.3, 0.00965481/step Wall: 49775.3, 0.00965481/step, 16.5419 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43832000 1941.5162 10564.1963 6833.6558 92.5833 -81317.4846 580.3209 0.0000 0.0000 24444.1720 -36861.0401 310.6397 -61305.2122 -36695.2482 311.5348 -33.3055 -9.5614 349657.6173 0.3044 0.5476 PRESSURE: 43832500 292.976 218.705 404.001 218.705 2.37389 -254.608 404.001 -254.608 -321.356 GPRESSURE: 43832500 294.632 137.325 205.42 364.825 29.1081 -293.154 417.656 -127.197 -255.55 PRESSAVG: 43832500 1.28765 -4.45541 13.195 -4.45541 -3.16489 -17.3466 13.195 -17.3466 4.95862 GPRESSAVG: 43832500 0.539144 -4.5998 13.5446 -5.12286 -4.44144 -18.5924 14.4052 -18.2598 5.26348 TIMING: 43832500 CPU: 49780.1, 0.00963265/step Wall: 49780.1, 0.00963265/step, 16.5026 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43832500 1916.2524 10419.6096 6830.1502 100.8961 -81067.6226 467.1888 0.0000 0.0000 24350.7912 -36982.7343 309.4530 -61333.5255 -36818.8384 310.8837 -8.6687 22.7301 349989.7037 1.0271 0.4537 LDB: ============= START OF LOAD BALANCING ============== 49786.1 LDB: ============== END OF LOAD BALANCING =============== 49786.1 LDB: =============== DONE WITH MIGRATION ================ 49786.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49786.5 LDB: Largest compute 2671 load 0.044455 is 13.5% of average load 0.330081 LDB: Average compute 0.012505 is 3.8% of average load 0.330081 LDB: TIME 49786.5 LOAD: AVG 0.330081 MAX 0.357043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49786.5 LOAD: AVG 0.330081 MAX 0.357043 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49786.5 LOAD: AVG 0.330081 MAX 0.349555 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49786.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49786.5 PRESSURE: 43833000 -545.011 -81.815 -104.338 -81.815 -32.1664 364.685 -104.338 364.685 0.218771 GPRESSURE: 43833000 -408.223 -294.87 -373.178 19.7157 105.017 421.232 -89.1742 306.661 -192.83 PRESSAVG: 43833000 12.63 20.4943 -15.7371 20.4943 -3.91862 -14.8327 -15.7371 -14.8327 10.8567 GPRESSAVG: 43833000 12.4956 19.9275 -16.7434 20.6555 -4.74973 -14.5905 -14.4147 -14.0572 8.96093 TIMING: 43833000 CPU: 49784.9, 0.00969302/step Wall: 49784.9, 0.00969302/step, 16.6047 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43833000 1962.3758 10656.5284 6832.6701 81.2705 -81528.7662 531.4317 0.0000 0.0000 24663.6289 -36800.8609 313.4286 -61464.4898 -36620.9359 311.2372 -192.3194 -165.3455 350648.0379 6.5227 5.5689 PRESSURE: 43833500 221.167 602.996 131.294 602.996 359.235 97.3371 131.294 97.3371 -171.477 GPRESSURE: 43833500 78.863 304.392 93.8939 574.961 400.144 47.9123 144.256 134.964 -30.6807 PRESSAVG: 43833500 19.4074 10.1997 -33.7258 10.1997 -9.00705 -33.334 -33.7258 -33.334 -7.75261 GPRESSAVG: 43833500 18.869 11.5758 -31.6831 8.31283 -9.51115 -32.0881 -35.3175 -33.0009 -8.23908 TIMING: 43833500 CPU: 49789.8, 0.00970132/step Wall: 49789.8, 0.00970132/step, 16.6176 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43833500 1884.4925 10387.2104 6826.6337 95.9981 -81428.4044 551.7443 0.0000 0.0000 24561.2123 -37121.1130 312.1271 -61682.3253 -36943.6849 312.0163 136.3087 149.4423 349263.0345 0.8826 0.3729 PRESSURE: 43834000 -230.517 193.134 119.001 193.134 416.749 -2.644 119.001 -2.644 -135.344 GPRESSURE: 43834000 -205.064 225.971 246.299 405.522 419.611 -22.0764 161.062 159.614 -130.844 PRESSAVG: 43834000 4.6468 2.78777 53.0583 2.78777 24.4223 40.0655 53.0583 40.0655 -9.81802 GPRESSAVG: 43834000 4.40526 2.63153 50.889 3.67597 22.9498 39.4108 53.8613 38.7988 -8.51013 TIMING: 43834000 CPU: 49794.6, 0.00967065/step Wall: 49794.6, 0.00967065/step, 16.5637 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43834000 1956.8709 10502.6867 6855.3406 96.9409 -81606.1812 484.9439 0.0000 0.0000 24586.4796 -37122.9186 312.4482 -61709.3982 -36944.4253 310.5147 16.9628 27.9010 348431.9187 6.4170 6.2816 PRESSURE: 43834500 -278.358 -65.8881 249.873 -65.8881 29.8526 -219.176 249.873 -219.176 -178.627 GPRESSURE: 43834500 -197.363 -98.4865 -8.8738 31.8739 -107.183 -180.288 219.115 -230.346 -41.5589 PRESSAVG: 43834500 64.5079 -36.9606 -25.4114 -36.9606 -75.0845 -18.1264 -25.4114 -18.1264 1.28124 GPRESSAVG: 43834500 63.4267 -37.3495 -25.8297 -38.3442 -75.4227 -15.9618 -25.1884 -18.732 2.06093 TIMING: 43834500 CPU: 49799.4, 0.00959532/step Wall: 49799.4, 0.00959532/step, 16.4333 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43834500 1965.0493 10514.0493 6858.7149 104.0615 -81653.6194 755.2892 0.0000 0.0000 24516.1159 -36940.3392 311.5540 -61456.4552 -36753.8183 310.0756 -142.3776 -115.3685 351527.5364 -3.0985 -3.3117 LDB: ============= START OF LOAD BALANCING ============== 49801.6 LDB: ============== END OF LOAD BALANCING =============== 49801.6 LDB: =============== DONE WITH MIGRATION ================ 49801.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49802 LDB: Largest compute 2514 load 0.043366 is 13.2% of average load 0.328371 LDB: Average compute 0.012454 is 3.8% of average load 0.328371 LDB: TIME 49802 LOAD: AVG 0.328371 MAX 0.354079 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49802 LOAD: AVG 0.328371 MAX 0.354079 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49802 LOAD: AVG 0.328371 MAX 0.347681 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49802 LDB: =============== DONE WITH MIGRATION ================ 49802 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 -395.913 -396.587 -91.5102 -396.587 -468.988 -87.3158 -91.5102 -87.3158 -394.048 GPRESSURE: 43835000 -450.707 -356.284 16.7197 -519.26 -406.193 -73.9737 -70.4357 93.2261 -349.881 PRESSAVG: 43835000 47.6125 -49.6346 18.8457 -49.6346 -13.9609 29.2745 18.8457 29.2745 0.858166 GPRESSAVG: 43835000 46.599 -51.2396 19.4454 -52.5001 -13.6967 28.949 19.6884 29.402 0.952983 TIMING: 43835000 CPU: 49804.3, 0.00988021/step Wall: 49804.3, 0.00988021/step, 16.9199 hours remaining, 3945.199219 MB of memory 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 1966.3384 10601.9119 6879.1953 94.2503 -81604.9270 684.1467 0.0000 0.0000 24444.8237 -36934.2607 310.6480 -61379.0844 -36758.9060 310.6834 -419.6499 -402.2604 351462.1279 11.5033 11.2851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43835000 PRESSURE: 43835500 -51.8017 195.318 -294.955 195.318 349.797 215.094 -294.955 215.094 -263.695 GPRESSURE: 43835500 33.6193 186.04 -44.7306 167.573 301.523 362.531 -175.984 111.727 -207.697 PRESSAVG: 43835500 17.5301 -36.4607 26.5902 -36.4607 26.3344 67.1169 26.5902 67.1169 0.0884625 GPRESSAVG: 43835500 15.7342 -37.1806 26.5903 -34.8466 25.8703 69.2757 27.5124 66.1786 -0.481852 TIMING: 43835500 CPU: 49809.2, 0.00969857/step Wall: 49809.2, 0.00969857/step, 16.6075 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43835500 1872.3499 10412.0000 6864.4335 85.1174 -81666.9953 726.6446 0.0000 0.0000 24659.0270 -37047.4230 313.3701 -61706.4500 -36863.7811 311.1613 11.4333 42.4818 349678.5768 14.6510 13.7075 PRESSURE: 43836000 662.869 179.772 336.246 179.772 418.8 -139.109 336.246 -139.109 351.601 GPRESSURE: 43836000 663.31 186.762 195.002 61.2242 490.688 -189.193 321.955 -235.514 399.51 PRESSAVG: 43836000 52.9022 -84.6811 -26.8173 -84.6811 -31.3435 44.8054 -26.8173 44.8054 -4.04801 GPRESSAVG: 43836000 53.0235 -83.2453 -26.7422 -83.4765 -30.4502 44.3765 -28.5506 44.7313 -3.45141 TIMING: 43836000 CPU: 49814, 0.00971657/step Wall: 49814, 0.00971657/step, 16.6369 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43836000 1928.2458 10582.6326 6891.0793 90.0608 -81654.4078 684.4609 0.0000 0.0000 24501.6416 -36976.2867 311.3701 -61477.9283 -36813.5078 310.8578 477.7568 517.8358 348866.8374 5.8369 6.3740 LDB: ============= START OF LOAD BALANCING ============== 49817.2 LDB: ============== END OF LOAD BALANCING =============== 49817.2 LDB: =============== DONE WITH MIGRATION ================ 49817.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49817.6 LDB: Largest compute 2514 load 0.049404 is 14.9% of average load 0.330515 LDB: Average compute 0.012493 is 3.8% of average load 0.330515 LDB: TIME 49817.6 LOAD: AVG 0.330515 MAX 0.353894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49817.6 LOAD: AVG 0.330515 MAX 0.353894 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49817.6 LOAD: AVG 0.330515 MAX 0.349791 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49817.6 LDB: =============== DONE WITH MIGRATION ================ 49817.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43836500 -58.8239 -254.04 367.247 -254.04 671.15 -270.104 367.247 -270.104 -171.995 GPRESSURE: 43836500 -128.503 -257.395 344.054 -212.835 607.518 -241.051 258.315 -238.471 97.0436 PRESSAVG: 43836500 37.7459 -89.0939 -7.76359 -89.0939 -17.8187 28.5781 -7.76359 28.5781 -1.90366 GPRESSAVG: 43836500 37.4226 -90.8451 -8.78011 -88.9615 -17.7504 26.4307 -7.0618 28.554 -2.63078 TIMING: 43836500 CPU: 49818.9, 0.00970522/step Wall: 49818.9, 0.00970522/step, 16.6161 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43836500 1933.1922 10402.6007 6907.6348 94.1768 -81480.8131 552.4450 0.0000 0.0000 24260.9050 -37329.8586 308.3107 -61590.7636 -37149.7599 311.2609 146.7772 192.0198 349285.1915 6.0079 5.6805 PRESSURE: 43837000 86.066 -244.686 -23.3402 -244.686 -11.1031 -11.7497 -23.3402 -11.7497 -191.124 GPRESSURE: 43837000 110.337 -322.865 64.7594 -173.6 102.895 89.2916 149.697 -97.7975 -363.557 PRESSAVG: 43837000 -7.92334 -95.0593 4.44163 -95.0593 19.5062 1.48444 4.44163 1.48444 1.3023 GPRESSAVG: 43837000 -7.64294 -96.4841 2.41624 -97.5582 18.9375 3.39027 6.34222 2.69959 0.892515 TIMING: 43837000 CPU: 49823.7, 0.0096612/step Wall: 49823.7, 0.0096612/step, 16.5394 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43837000 1849.2709 10453.7907 6865.3088 90.2684 -81561.0561 720.9279 0.0000 0.0000 24448.5134 -37132.9760 310.6949 -61581.4894 -36951.0933 309.5297 -38.7203 -50.1084 349349.6514 4.2951 4.0624 PRESSURE: 43837500 345.568 -198.488 188.632 -198.488 322.066 -398.795 188.632 -398.795 -39.742 GPRESSURE: 43837500 380.707 -89.3664 200.456 -4.88498 356.903 -366.34 227.252 -357.927 -58.7156 PRESSAVG: 43837500 80.343 -105.038 50.8683 -105.038 -88.8127 20.5811 50.8683 20.5811 31.7504 GPRESSAVG: 43837500 81.6014 -107.563 51.0765 -103.927 -90.2554 20.3263 51.0814 22.3412 32.5104 TIMING: 43837500 CPU: 49828.6, 0.00965026/step Wall: 49828.6, 0.00965026/step, 16.5194 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43837500 1861.8977 10423.1058 6826.4932 85.7840 -81271.5720 539.4852 0.0000 0.0000 24460.5616 -37074.2445 310.8480 -61534.8060 -36896.7965 309.2186 209.2972 226.2982 349225.3224 7.7602 7.9521 LDB: ============= START OF LOAD BALANCING ============== 49832.7 LDB: ============== END OF LOAD BALANCING =============== 49832.7 LDB: =============== DONE WITH MIGRATION ================ 49832.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49833 LDB: Largest compute 2569 load 0.042087 is 12.8% of average load 0.329262 LDB: Average compute 0.012492 is 3.8% of average load 0.329262 LDB: TIME 49833 LOAD: AVG 0.329262 MAX 0.350898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49833 LOAD: AVG 0.329262 MAX 0.350898 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49833 LOAD: AVG 0.329262 MAX 0.347322 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49833 LDB: =============== DONE WITH MIGRATION ================ 49833 Info: useSync: 1 useProxySync: 0 PRESSURE: 43838000 84.6579 228.393 57.0293 228.393 98.467 38.2078 57.0293 38.2078 -35.7854 GPRESSURE: 43838000 67.5178 192.803 31.5467 254.274 114.685 8.78176 192.6 197.136 29.7921 PRESSAVG: 43838000 -13.4229 -2.05607 55.082 -2.05607 50.8397 70.138 55.082 70.138 -0.225169 GPRESSAVG: 43838000 -13.4221 -0.692965 53.8293 -2.78776 48.8689 70.0497 54.8374 70.2778 -0.218578 TIMING: 43838000 CPU: 49833.4, 0.00963914/step Wall: 49833.4, 0.00963914/step, 16.499 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43838000 1902.1249 10408.6389 6802.0830 93.1884 -81425.6913 704.6873 0.0000 0.0000 24519.4667 -36995.5021 311.5966 -61514.9688 -36809.7790 310.7154 49.1131 70.6648 349762.4037 12.3972 11.7427 PRESSURE: 43838500 225.62 -297.922 -186.685 -297.922 85.0742 198.981 -186.685 198.981 -236.053 GPRESSURE: 43838500 287.973 -443.747 -217.211 -211.442 63.8584 234.122 -57.7751 220.907 -208.846 PRESSAVG: 43838500 40.0265 -78.5574 80.1747 -78.5574 -59.6429 17.075 80.1747 17.075 -2.68497 GPRESSAVG: 43838500 42.5402 -79.7726 80.7625 -77.411 -58.9074 18.5985 80.5306 17.734 -2.2462 TIMING: 43838500 CPU: 49838.2, 0.00960299/step Wall: 49838.2, 0.00960299/step, 16.4358 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43838500 1944.9627 10493.5524 6860.0116 94.0232 -81334.4611 634.7252 0.0000 0.0000 24414.7634 -36892.4224 310.2660 -61307.1859 -36725.6265 310.5784 24.8805 47.6618 350872.6058 -7.4338 -6.2045 PRESSURE: 43839000 364.185 -146.624 -114.943 -146.624 -390.019 -303.892 -114.943 -303.892 114.782 GPRESSURE: 43839000 259.328 -346.313 -203.476 -96.8706 -393.542 -369.399 32.3125 -218.334 302.114 PRESSAVG: 43839000 -2.48238 -104.136 -35.306 -104.136 -35.1537 -3.69902 -35.306 -3.69902 -28.5229 GPRESSAVG: 43839000 -3.04041 -103.011 -36.0247 -105.009 -35.7481 -3.89662 -36.3065 -4.07139 -29.1651 TIMING: 43839000 CPU: 49843, 0.00974015/step Wall: 49843, 0.00974015/step, 16.6692 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43839000 1872.4717 10468.0103 6867.5850 95.3479 -81684.5758 664.3155 0.0000 0.0000 24514.3740 -37202.4713 311.5319 -61716.8453 -37021.6931 310.0926 29.6492 55.9669 350472.6878 -22.0530 -22.6512 LDB: ============= START OF LOAD BALANCING ============== 49848.1 LDB: ============== END OF LOAD BALANCING =============== 49848.1 LDB: =============== DONE WITH MIGRATION ================ 49848.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49848.5 LDB: Largest compute 2515 load 0.043339 is 13.2% of average load 0.329474 LDB: Average compute 0.012441 is 3.8% of average load 0.329474 LDB: TIME 49848.5 LOAD: AVG 0.329474 MAX 0.353949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49848.5 LOAD: AVG 0.329474 MAX 0.353949 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49848.5 LOAD: AVG 0.329474 MAX 0.349013 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49848.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49848.5 PRESSURE: 43839500 -315.53 -162.97 139.063 -162.97 -141.347 -160.253 139.063 -160.253 135.185 GPRESSURE: 43839500 -334.253 -146.83 257.873 -103.009 -146.643 -101.434 65.6424 -230.125 163.371 PRESSAVG: 43839500 3.77827 -15.0874 27.8394 -15.0874 29.2602 36.8911 27.8394 36.8911 -23.7281 GPRESSAVG: 43839500 4.60261 -12.6595 28.57 -14.4871 28.4386 37.9952 28.8372 35.5076 -22.9473 TIMING: 43839500 CPU: 49847.9, 0.00964559/step Wall: 49847.9, 0.00964559/step, 16.506 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43839500 1916.3092 10689.3772 6791.6921 96.9280 -81706.4950 724.6384 0.0000 0.0000 24497.9700 -36989.5800 311.3234 -61487.5500 -36813.9467 311.4865 -107.2305 -105.8417 350016.5072 3.1035 3.3646 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 405.744 3.27196 87.4343 3.27196 110.301 534.487 87.4343 534.487 327.136 GPRESSURE: 43840000 559.062 39.7168 120.463 -137.508 -4.48558 408.956 120.933 548.028 358.289 PRESSAVG: 43840000 6.86504 -5.0563 3.28638 -5.0563 -32.9322 21.0985 3.28638 21.0985 -11.1494 GPRESSAVG: 43840000 7.33549 -6.85316 5.90992 -6.13928 -32.6992 21.517 3.75956 18.0203 -9.40584 TIMING: 43840000 CPU: 49852.7, 0.00970364/step Wall: 49852.7, 0.00970364/step, 16.604 hours remaining, 3945.199219 MB of memory 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 1919.6591 10394.9498 6842.4775 96.9002 -81585.5004 705.4422 0.0000 0.0000 24298.7667 -37327.3050 308.7919 -61626.0716 -37151.0221 310.4077 281.0603 304.2886 349032.6373 -12.4055 -11.5898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43840000 PRESSURE: 43840500 -349.293 -115.64 -155.344 -115.64 -835.488 493.862 -155.344 493.862 -386.59 GPRESSURE: 43840500 -416.577 -115.035 -207.102 -127.715 -815.532 442.53 -245.792 330.541 -255.936 PRESSAVG: 43840500 -45.579 -19.8537 27.4349 -19.8537 23.2283 -37.1847 27.4349 -37.1847 0.10846 GPRESSAVG: 43840500 -46.3146 -20.8215 26.9647 -20.0641 22.7105 -36.8379 25.4915 -36.0649 0.239608 TIMING: 43840500 CPU: 49857.5, 0.00962858/step Wall: 49857.5, 0.00962858/step, 16.4742 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43840500 1941.8081 10397.8977 6815.3892 88.5626 -81409.3815 501.5885 0.0000 0.0000 24201.0796 -37463.0557 307.5505 -61664.1353 -37289.7563 309.1607 -523.7903 -496.0150 350633.2740 -7.4141 -7.7882 LDB: ============= START OF LOAD BALANCING ============== 49863.6 LDB: ============== END OF LOAD BALANCING =============== 49863.6 LDB: =============== DONE WITH MIGRATION ================ 49863.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49863.9 LDB: Largest compute 2515 load 0.046004 is 13.9% of average load 0.330081 LDB: Average compute 0.012453 is 3.8% of average load 0.330081 LDB: TIME 49863.9 LOAD: AVG 0.330081 MAX 0.351064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49863.9 LOAD: AVG 0.330081 MAX 0.351064 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49863.9 LOAD: AVG 0.330081 MAX 0.349517 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49863.9 LDB: =============== DONE WITH MIGRATION ================ 49864 Info: useSync: 1 useProxySync: 0 PRESSURE: 43841000 -179.343 238.052 278.739 238.052 -100.246 195.276 278.739 195.276 -383.362 GPRESSURE: 43841000 -153.274 134.275 283.692 322.243 -34.806 180.851 90.9096 343.867 -399.888 PRESSAVG: 43841000 -66.224 8.64738 51.2172 8.64738 40.3725 -14.8741 51.2172 -14.8741 -1.53361 GPRESSAVG: 43841000 -64.8694 8.58242 50.5348 8.30886 39.6088 -14.4667 51.184 -17.1084 -1.65997 TIMING: 43841000 CPU: 49862.3, 0.00959947/step Wall: 49862.3, 0.00959947/step, 16.4231 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43841000 1946.5396 10487.2388 6819.6900 87.4751 -81412.9813 761.0749 0.0000 0.0000 24112.6800 -37198.2830 306.4271 -61310.9630 -37015.0707 309.0125 -220.9838 -195.9891 351382.2224 -9.1284 -8.9735 PRESSURE: 43841500 171.814 48.8986 101.76 48.8986 299.376 205.502 101.76 205.502 539.417 GPRESSURE: 43841500 183.033 12.3318 99.854 -91.6183 303.555 169.439 148.3 22.6458 562.586 PRESSAVG: 43841500 -51.6841 -10.7198 29.0758 -10.7198 2.7823 73.3595 29.0758 73.3595 2.12316 GPRESSAVG: 43841500 -52.9247 -13.0335 27.9603 -9.50932 3.99267 73.6469 28.9476 71.78 1.16976 TIMING: 43841500 CPU: 49867.1, 0.00957409/step Wall: 49867.1, 0.00957409/step, 16.3783 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43841500 1904.1559 10335.4452 6850.2885 89.3923 -81433.2531 610.4638 0.0000 0.0000 24482.2013 -37161.3061 311.1230 -61643.5075 -36977.0449 309.0825 336.8689 349.7244 349563.8957 -15.5929 -15.9207 PRESSURE: 43842000 362.559 -131.922 247.351 -131.922 -47.906 -171.714 247.351 -171.714 -308.658 GPRESSURE: 43842000 405.818 -251.291 294.437 -280.482 25.3458 -94.3989 226.534 -185.836 -364.198 PRESSAVG: 43842000 16.6305 -47.5939 -8.05955 -47.5939 -3.7429 -31.6694 -8.05955 -31.6694 4.93218 GPRESSAVG: 43842000 15.7449 -46.2774 -7.35923 -49.9993 -3.11917 -31.1206 -7.50766 -29.0209 4.70871 TIMING: 43842000 CPU: 49872, 0.00966194/step Wall: 49872, 0.00966194/step, 16.5273 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43842000 1910.6457 10504.6415 6902.2778 79.6737 -81336.2051 551.1110 0.0000 0.0000 24379.2760 -37008.5793 309.8150 -61387.8553 -36837.9926 309.8054 1.9982 22.3220 350486.7668 5.9399 5.7781 PRESSURE: 43842500 -134.644 82.5964 98.3369 82.5964 -1.25783 -76.3852 98.3369 -76.3852 -145.469 GPRESSURE: 43842500 -266.846 235.217 -64.0093 13.4366 146.555 8.01458 104.195 22.0685 -131.283 PRESSAVG: 43842500 63.7148 -30.4634 -12.3672 -30.4634 -38.2361 32.9337 -12.3672 32.9337 -15.8671 GPRESSAVG: 43842500 64.2954 -30.3099 -14.5303 -30.1636 -38.6824 32.5336 -12.3225 32.6169 -16.9264 TIMING: 43842500 CPU: 49876.8, 0.00961119/step Wall: 49876.8, 0.00961119/step, 16.4391 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43842500 1942.8655 10441.8953 6877.1874 84.4154 -81248.1074 442.7462 0.0000 0.0000 24522.0213 -36936.9764 311.6290 -61458.9977 -36761.0457 310.2822 -93.7904 -83.8577 350579.0189 3.2039 2.8955 LDB: ============= START OF LOAD BALANCING ============== 49878.9 LDB: ============== END OF LOAD BALANCING =============== 49878.9 LDB: =============== DONE WITH MIGRATION ================ 49878.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49879.3 LDB: Largest compute 2515 load 0.045054 is 13.6% of average load 0.330864 LDB: Average compute 0.012463 is 3.8% of average load 0.330864 LDB: TIME 49879.3 LOAD: AVG 0.330864 MAX 0.364958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49879.3 LOAD: AVG 0.330864 MAX 0.364958 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49879.3 LOAD: AVG 0.330864 MAX 0.34923 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49879.3 LDB: =============== DONE WITH MIGRATION ================ 49879.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43843000 -347.934 -51.6098 78.1354 -51.6098 -58.6118 -23.0433 78.1354 -23.0433 -387.091 GPRESSURE: 43843000 -219.526 -8.82312 87.1461 -133.544 -43.754 -77.3186 58.618 -110.54 -428.238 PRESSAVG: 43843000 39.9887 16.2397 4.65838 16.2397 -2.9962 3.20353 4.65838 3.20353 -15.8869 GPRESSAVG: 43843000 38.5488 17.4319 8.04713 17.1715 -4.69782 0.745586 2.69083 3.01805 -15.8004 TIMING: 43843000 CPU: 49881.5, 0.00957899/step Wall: 49881.5, 0.00957899/step, 16.3827 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43843000 1893.9115 10591.3214 6857.5171 86.3392 -81359.0358 545.4857 0.0000 0.0000 24507.3182 -36877.1428 311.4422 -61384.4609 -36693.9861 311.4492 -264.5456 -230.5060 350368.1446 7.0352 6.0169 PRESSURE: 43843500 337.297 -234.982 88.0855 -234.982 -182.222 63.6834 88.0855 63.6834 389.484 GPRESSURE: 43843500 332.056 -110.004 -85.4124 -193.325 -110.805 3.26436 145.001 -47.9316 349.843 PRESSAVG: 43843500 -12.5011 -44.723 -16.3855 -44.723 8.83083 -26.4142 -16.3855 -26.4142 -14.0462 GPRESSAVG: 43843500 -12.5919 -43.5448 -18.7842 -43.7867 10.5067 -25.8104 -12.5044 -27.1048 -14.9064 TIMING: 43843500 CPU: 49886.3, 0.00959161/step Wall: 49886.3, 0.00959161/step, 16.403 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43843500 1884.8646 10416.4161 6931.2312 95.7593 -81516.5257 674.1199 0.0000 0.0000 24513.7790 -37000.3555 311.5243 -61514.1345 -36822.3324 310.5441 181.5197 190.3649 350418.1365 -5.9055 -5.6638 PRESSURE: 43844000 -201.19 68.2972 128.852 68.2972 -352.728 -140.884 128.852 -140.884 -363.438 GPRESSURE: 43844000 -169.376 215.672 24.6173 30.7255 -253.403 -109.492 171.06 81.3475 -382.856 PRESSAVG: 43844000 -46.6712 -39.98 41.8299 -39.98 24.2521 -60.5148 41.8299 -60.5148 -15.5562 GPRESSAVG: 43844000 -46.3532 -38.5404 40.4054 -42.6927 23.3513 -59.9167 40.8987 -58.3789 -16.3702 TIMING: 43844000 CPU: 49891.1, 0.00959197/step Wall: 49891.1, 0.00959197/step, 16.4023 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43844000 1913.7357 10427.4333 6890.3311 91.3009 -81188.1839 380.7696 0.0000 0.0000 24295.5509 -37189.0623 308.7510 -61484.6132 -37004.3943 310.8777 -305.7856 -268.5450 351491.2333 -12.6584 -13.1241 LDB: ============= START OF LOAD BALANCING ============== 49894.3 LDB: ============== END OF LOAD BALANCING =============== 49894.3 LDB: =============== DONE WITH MIGRATION ================ 49894.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49894.7 LDB: Largest compute 78 load 0.042382 is 12.9% of average load 0.329027 LDB: Average compute 0.012422 is 3.8% of average load 0.329027 LDB: TIME 49894.7 LOAD: AVG 0.329027 MAX 0.353899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49894.7 LOAD: AVG 0.329027 MAX 0.353899 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49894.7 LOAD: AVG 0.329027 MAX 0.34849 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49894.7 LDB: =============== DONE WITH MIGRATION ================ 49894.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43844500 209.905 14.4717 151.106 14.4717 -29.5788 -10.8186 151.106 -10.8186 -230.816 GPRESSURE: 43844500 16.9398 -115.1 77.9292 219.648 160.703 -39.066 69.7911 24.7443 -130.302 PRESSAVG: 43844500 -49.6012 -36.8247 -11.1755 -36.8247 -10.9695 -4.36592 -11.1755 -4.36592 7.56429 GPRESSAVG: 43844500 -48.5561 -39.3687 -10.0653 -37.0865 -10.7341 -5.31915 -10.9011 -3.81853 7.22029 TIMING: 43844500 CPU: 49895.9, 0.00958913/step Wall: 49895.9, 0.00958913/step, 16.3961 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43844500 1893.2248 10450.6915 6886.6530 95.7989 -81597.9533 738.5365 0.0000 0.0000 24446.4046 -37086.6441 310.6681 -61533.0487 -36896.7527 309.7382 -16.8299 15.7802 350314.9507 -17.6688 -17.3566 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 -453.498 -245.566 289.213 -245.566 177.732 -40.7931 289.213 -40.7931 -199.714 GPRESSURE: 43845000 -543.587 -73.2268 209.286 -422.255 209.629 -116.628 263.696 155.257 -104.577 PRESSAVG: 43845000 -15.9874 -76.482 -39.084 -76.482 8.8975 -3.82077 -39.084 -3.82077 20.4264 GPRESSAVG: 43845000 -15.2016 -75.9646 -39.6232 -75.3841 7.0955 -3.01909 -40.712 -3.31598 20.3474 TIMING: 43845000 CPU: 49900.7, 0.00961022/step Wall: 49900.7, 0.00961022/step, 16.4308 hours remaining, 3945.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43845000 1913.6994 10450.1362 6839.0693 89.4981 -81217.1049 637.7161 0.0000 0.0000 24400.0426 -36886.9433 310.0789 -61286.9859 -36695.0263 310.8031 -158.4930 -146.1785 351287.0004 4.4455 4.0804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43845000 PRESSURE: 43845500 88.2304 -151.448 26.0406 -151.448 -133.199 -33.1255 26.0406 -33.1255 646.536 GPRESSURE: 43845500 191.156 -66.4579 23.7698 -236.937 -157.339 66.5715 62.1894 112.929 524.988 PRESSAVG: 43845500 -14.3143 -26.9526 11.3881 -26.9526 58.1605 41.6104 11.3881 41.6104 32.1479 GPRESSAVG: 43845500 -14.8538 -26.763 9.86949 -28.0442 58.6907 42.1307 11.0744 43.7299 32.1289 TIMING: 43845500 CPU: 49905.5, 0.00959754/step Wall: 49905.5, 0.00959754/step, 16.4078 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43845500 1875.6019 10526.8424 6890.8358 101.8275 -81773.3228 727.3920 0.0000 0.0000 24651.0146 -36999.8086 313.2683 -61650.8232 -36828.3389 311.1232 200.5224 186.2686 350815.3093 25.3313 25.3220 LDB: ============= START OF LOAD BALANCING ============== 49909.7 LDB: ============== END OF LOAD BALANCING =============== 49909.7 LDB: =============== DONE WITH MIGRATION ================ 49909.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49910.1 LDB: Largest compute 2514 load 0.047861 is 14.6% of average load 0.328591 LDB: Average compute 0.012407 is 3.8% of average load 0.328591 LDB: TIME 49910.1 LOAD: AVG 0.328591 MAX 0.363066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49910.1 LOAD: AVG 0.328591 MAX 0.363066 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49910.1 LOAD: AVG 0.328591 MAX 0.347747 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49910.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49910.1 PRESSURE: 43846000 -548.513 -209.71 -493.904 -209.71 -162.927 81.6016 -493.904 81.6016 16.7406 GPRESSURE: 43846000 -332.49 -142.844 -341.372 -182.826 -169.125 -8.37651 -130.042 53.9829 -118.479 PRESSAVG: 43846000 3.15414 -27.9866 5.56074 -27.9866 15.5361 56.3148 5.56074 56.3148 -11.9591 GPRESSAVG: 43846000 3.39732 -30.3327 4.47313 -27.5369 13.6747 54.9144 7.73683 54.7762 -13.1439 TIMING: 43846000 CPU: 49910.4, 0.00970136/step Wall: 49910.4, 0.00970136/step, 16.5839 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43846000 1878.3579 10372.9551 6937.8573 86.9402 -81242.1291 582.8579 0.0000 0.0000 24484.4658 -36898.6949 311.1518 -61383.1608 -36726.0579 310.6699 -231.5665 -206.6978 351423.0757 2.2437 1.3094 PRESSURE: 43846500 -233.935 -21.8417 -349.678 -21.8417 -145.951 221.865 -349.678 221.865 -83.7325 GPRESSURE: 43846500 -253.75 -100.875 -416.641 -170.681 -48.3642 168.967 -98.6206 359.143 -104.365 PRESSAVG: 43846500 -14.1924 -75.1216 51.2097 -75.1216 25.0144 7.77979 51.2097 7.77979 -44.1569 GPRESSAVG: 43846500 -14.508 -73.3856 52.7226 -75.2554 24.9642 8.70602 51.2486 8.53964 -44.9534 TIMING: 43846500 CPU: 49915.2, 0.00970663/step Wall: 49915.2, 0.00970663/step, 16.5916 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43846500 1872.5994 10544.2619 6868.9041 92.4509 -81559.3992 765.8318 0.0000 0.0000 24581.7325 -36833.6186 312.3879 -61415.3511 -36654.3915 311.4609 -154.5397 -135.4932 349967.3880 -11.1116 -11.4991 PRESSURE: 43847000 -114.131 -254.62 342.482 -254.62 81.6613 -184.755 342.482 -184.755 -547.586 GPRESSURE: 43847000 47.7455 -107.098 366.551 -30.9131 32.2037 -116.08 270.262 -157.166 -601.557 PRESSAVG: 43847000 -32.0041 2.35786 58.9811 2.35786 -6.43169 -34.7021 58.9811 -34.7021 -23.9707 GPRESSAVG: 43847000 -32.2126 0.71595 59.241 2.45749 -4.70307 -35.132 58.4102 -33.023 -22.7599 TIMING: 43847000 CPU: 49920, 0.0095548/step Wall: 49920, 0.0095548/step, 16.3307 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43847000 1909.2963 10489.7342 6898.4425 105.5104 -81547.3615 627.7635 0.0000 0.0000 24590.0943 -36926.5203 312.4941 -61516.6146 -36741.3480 311.0547 -193.3521 -173.8694 350687.6376 -20.8022 -19.8918 LDB: ============= START OF LOAD BALANCING ============== 49925.1 LDB: ============== END OF LOAD BALANCING =============== 49925.1 LDB: =============== DONE WITH MIGRATION ================ 49925.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49925.5 LDB: Largest compute 107 load 0.043712 is 13.3% of average load 0.329285 LDB: Average compute 0.012485 is 3.8% of average load 0.329285 LDB: TIME 49925.5 LOAD: AVG 0.329285 MAX 0.361008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49925.5 LOAD: AVG 0.329285 MAX 0.361008 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49925.5 LOAD: AVG 0.329285 MAX 0.348605 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49925.5 LDB: =============== DONE WITH MIGRATION ================ 49925.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43847500 -272.332 482.101 28.1354 482.101 249.96 -13.0827 28.1354 -13.0827 -560.436 GPRESSURE: 43847500 -316.139 368.876 92.7313 396.241 232.203 -10.0896 125.948 -98.947 -457.985 PRESSAVG: 43847500 7.63643 52.318 2.44162 52.318 23.5873 -78.1718 2.44162 -78.1718 37.5507 GPRESSAVG: 43847500 5.78627 52.0837 1.52286 52.1121 24.369 -80.1487 3.07913 -76.3407 39.0336 TIMING: 43847500 CPU: 49924.8, 0.00962785/step Wall: 49924.8, 0.00962785/step, 16.4543 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43847500 1958.6923 10528.2550 6881.8675 96.0048 -81354.5942 591.2220 0.0000 0.0000 24565.8381 -36732.7145 312.1859 -61298.5526 -36561.9719 311.3229 -194.2694 -180.6404 348745.4944 22.9248 23.0630 PRESSURE: 43848000 -153.022 -104.676 -349.146 -104.676 -772.615 -333.039 -349.146 -333.039 -315.58 GPRESSURE: 43848000 -156.114 57.5875 -398.223 190.088 -680.979 -358.591 -292.452 -363.577 -324.6 PRESSAVG: 43848000 -19.9028 -9.60109 35.264 -9.60109 -9.65979 20.944 35.264 20.944 10.133 GPRESSAVG: 43848000 -17.5993 -8.77898 35.3744 -9.71626 -10.0841 20.4538 35.3678 21.1179 9.0941 TIMING: 43848000 CPU: 49929.7, 0.00965806/step Wall: 49929.7, 0.00965806/step, 16.5046 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43848000 1909.5985 10418.5326 6936.8871 77.3860 -80893.4755 260.1794 0.0000 0.0000 24429.3111 -36861.5808 310.4509 -61290.8919 -36685.1546 310.8662 -413.7390 -387.2308 349946.6771 -6.4765 -6.1964 PRESSURE: 43848500 -92.7004 -197.803 -166.911 -197.803 33.9581 -162.907 -166.911 -162.907 260.438 GPRESSURE: 43848500 0.509881 -122.941 -341.011 -54.9116 -22.397 -202.045 -181.761 -176.317 312.066 PRESSAVG: 43848500 17.6907 -19.8145 31.2997 -19.8145 -21.242 -23.6928 31.2997 -23.6928 10.9937 GPRESSAVG: 43848500 17.3439 -19.8826 31.2143 -21.0644 -19.8291 -23.1087 33.0914 -22.0382 9.95794 TIMING: 43848500 CPU: 49934.5, 0.00967548/step Wall: 49934.5, 0.00967548/step, 16.533 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43848500 1893.8075 10470.9706 6841.6941 85.3482 -81265.7913 580.2757 0.0000 0.0000 24470.8091 -36922.8862 310.9782 -61393.6953 -36743.5730 311.2649 67.2320 96.7263 350735.8261 2.4808 2.4909 LDB: ============= START OF LOAD BALANCING ============== 49940.5 LDB: ============== END OF LOAD BALANCING =============== 49940.5 LDB: =============== DONE WITH MIGRATION ================ 49940.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49940.9 LDB: Largest compute 2463 load 0.041899 is 12.7% of average load 0.330160 LDB: Average compute 0.012506 is 3.8% of average load 0.330160 LDB: TIME 49940.9 LOAD: AVG 0.33016 MAX 0.359284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49940.9 LOAD: AVG 0.33016 MAX 0.359284 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49940.9 LOAD: AVG 0.33016 MAX 0.349721 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49940.9 LDB: =============== DONE WITH MIGRATION ================ 49940.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43849000 297.779 -75.9937 -308.463 -75.9937 -55.7061 63.6155 -308.463 63.6155 -63.9242 GPRESSURE: 43849000 267.119 -157.63 -465.852 -13.3095 -77.2531 7.14292 -451.828 19.4656 23.414 PRESSAVG: 43849000 48.5508 -30.5301 30.9266 -30.5301 -18.7861 -5.73963 30.9266 -5.73963 17.0374 GPRESSAVG: 43849000 48.5992 -30.8852 28.2012 -30.911 -20.8717 -6.22189 29.2039 -6.19393 15.659 TIMING: 43849000 CPU: 49939.3, 0.00965973/step Wall: 49939.3, 0.00965972/step, 16.5047 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43849000 1951.6061 10333.1636 6900.9195 90.7714 -81551.4650 539.4269 0.0000 0.0000 24509.2518 -37226.3257 311.4668 -61735.5774 -37038.0899 309.4540 59.3827 71.0934 349607.9358 15.6007 14.4622 PRESSURE: 43849500 330.335 197.881 39.4206 197.881 151.778 -446.212 39.4206 -446.212 -40.0526 GPRESSURE: 43849500 437.059 331.213 -26.9109 102.471 169.719 -459.161 -66.9453 -455.252 -92.6734 PRESSAVG: 43849500 38.4967 12.9911 19.0358 12.9911 -23.6694 7.43524 19.0358 7.43524 -5.77683 GPRESSAVG: 43849500 40.2715 13.1295 18.7462 11.1543 -22.9783 6.1796 18.3169 7.63395 -6.01394 TIMING: 43849500 CPU: 49944.2, 0.00971576/step Wall: 49944.2, 0.00971576/step, 16.5991 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43849500 1881.2385 10548.3679 6874.3727 95.1897 -81341.3811 572.0845 0.0000 0.0000 24426.8637 -36943.2639 310.4198 -61370.1277 -36765.7732 310.4779 147.3532 171.3682 351297.8510 3.0168 3.7598 WRITING COORDINATES TO DCD FILE AT STEP 43850000 WRITING COORDINATES TO RESTART FILE AT STEP 43850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43850000 7.16649 473.94 71.1402 473.94 405.917 274.581 71.1402 274.581 38.8285 GPRESSURE: 43850000 176.052 304.847 99.6289 201.177 346.708 252.956 28.7354 356.076 -13.9541 PRESSAVG: 43850000 0.696424 24.6235 -8.90873 24.6235 -20.4491 -15.5036 -8.90873 -15.5036 9.52078 GPRESSAVG: 43850000 0.689538 20.9006 -8.80604 26.8118 -20.9285 -14.1884 -9.2914 -16.2583 9.91594 TIMING: 43850000 CPU: 49949.1, 0.00972576/step Wall: 49949.1, 0.00972577/step, 16.6149 hours remaining, 3945.199219 MB of memory 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 1957.2807 10403.2435 6875.8555 87.1980 -81692.5874 870.6465 0.0000 0.0000 24577.4365 -36920.9266 312.3333 -61498.3631 -36737.3033 311.5173 150.6373 169.6022 350616.4074 -3.4106 -3.4410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43850000 PRESSURE: 43850500 415.157 -94.9028 -10.9792 -94.9028 127.101 -298.425 -10.9792 -298.425 -23.4424 GPRESSURE: 43850500 557.283 -214.454 -13.1258 46.3438 130.687 -339.286 82.0994 -175.453 -111.357 PRESSAVG: 43850500 52.5304 30.1181 -1.67606 30.1181 -34.4308 50.4995 -1.67606 50.4995 -17.6802 GPRESSAVG: 43850500 52.3898 27.5493 -2.61844 28.7639 -31.5603 51.0789 -1.51626 51.8155 -17.6938 TIMING: 43850500 CPU: 49953.9, 0.0096911/step Wall: 49953.9, 0.0096911/step, 16.5543 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43850500 1891.1965 10511.2938 6934.7890 94.5048 -81683.0501 737.3096 0.0000 0.0000 24599.6640 -36914.2925 312.6157 -61513.9564 -36736.2843 311.5221 172.9385 192.2041 349608.1419 0.1398 1.0452 LDB: ============= START OF LOAD BALANCING ============== 49956.1 LDB: ============== END OF LOAD BALANCING =============== 49956.1 LDB: =============== DONE WITH MIGRATION ================ 49956.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49956.5 LDB: Largest compute 77 load 0.046481 is 14.1% of average load 0.329949 LDB: Average compute 0.012483 is 3.8% of average load 0.329949 LDB: TIME 49956.5 LOAD: AVG 0.329949 MAX 0.354826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49956.5 LOAD: AVG 0.329949 MAX 0.354826 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49956.5 LOAD: AVG 0.329949 MAX 0.348882 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49956.5 LDB: =============== DONE WITH MIGRATION ================ 49956.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43851000 -349.669 -133.3 50.6808 -133.3 62.5493 -145.599 50.6808 -145.599 439.235 GPRESSURE: 43851000 -331.786 61.8677 -13.2196 -122.329 67.1923 54.304 -71.3039 -122.027 464.304 PRESSAVG: 43851000 17.3487 -55.9516 -20.3408 -55.9516 -63.8572 -41.4886 -20.3408 -41.4886 31.3459 GPRESSAVG: 43851000 18.1239 -54.1811 -21.536 -56.2028 -63.482 -42.5688 -21.0095 -42.4167 31.418 TIMING: 43851000 CPU: 49958.8, 0.00976587/step Wall: 49958.8, 0.00976587/step, 16.6807 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43851000 1954.4800 10474.4977 6866.6272 87.6093 -81615.0540 672.3039 0.0000 0.0000 24445.0377 -37114.4981 310.6507 -61559.5358 -36932.7052 310.2061 50.7049 66.5699 349712.6829 -5.0542 -4.6467 PRESSURE: 43851500 -256.226 -36.3161 -69.579 -36.3161 105.77 40.5996 -69.579 40.5996 -38.1376 GPRESSURE: 43851500 -323.03 -141.112 -83.6515 103.576 250.321 182.822 -119.561 179.612 2.48339 PRESSAVG: 43851500 59.037 8.63448 64.3971 8.63448 -74.2112 -6.34654 64.3971 -6.34654 -39.8289 GPRESSAVG: 43851500 58.844 6.89364 66.0702 8.97605 -73.4465 -6.07423 63.8459 -5.80975 -41.1462 TIMING: 43851500 CPU: 49963.6, 0.00971/step Wall: 49963.6, 0.00971/step, 16.5839 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43851500 1892.5417 10428.4605 6859.5116 97.5218 -81172.7944 588.2555 0.0000 0.0000 24383.5366 -36922.9666 309.8692 -61306.5032 -36739.2172 310.8281 -62.8648 -23.4085 349599.4887 -18.3344 -18.5829 PRESSURE: 43852000 -226.568 53.2986 190.218 53.2986 -319.101 -327.173 190.218 -327.173 -511.273 GPRESSURE: 43852000 -210.143 36.2307 127.332 40.6565 -384.041 -481.187 178.461 -470.818 -401.87 PRESSAVG: 43852000 12.8407 -58.5297 21.7889 -58.5297 -30.7186 9.31513 21.7889 9.31513 -22.5366 GPRESSAVG: 43852000 11.5413 -59.8151 21.5033 -59.1814 -32.5525 9.22922 21.1997 8.28695 -22.4874 TIMING: 43852000 CPU: 49968.5, 0.00975478/step Wall: 49968.5, 0.00975478/step, 16.659 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43852000 1946.8905 10554.9206 6838.9088 106.3366 -81231.6213 554.2483 0.0000 0.0000 24493.9893 -36736.3274 311.2728 -61230.3167 -36567.8370 311.5579 -352.3141 -332.0179 350571.3639 -13.4715 -14.4995 LDB: ============= START OF LOAD BALANCING ============== 49971.7 LDB: ============== END OF LOAD BALANCING =============== 49971.7 LDB: =============== DONE WITH MIGRATION ================ 49971.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49972.1 LDB: Largest compute 77 load 0.042454 is 12.9% of average load 0.329451 LDB: Average compute 0.012421 is 3.8% of average load 0.329451 LDB: TIME 49972.1 LOAD: AVG 0.329451 MAX 0.351851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49972.1 LOAD: AVG 0.329451 MAX 0.351851 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49972.1 LOAD: AVG 0.329451 MAX 0.348244 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49972.1 LDB: =============== DONE WITH MIGRATION ================ 49972.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43852500 103.757 467.525 111.692 467.525 262.164 46.9904 111.692 46.9904 160.987 GPRESSURE: 43852500 280.762 336.439 293.558 334.572 182.438 -134.832 294.383 40.1863 79.8441 PRESSAVG: 43852500 19.9404 -76.1328 7.81375 -76.1328 -45.6697 -42.0861 7.81375 -42.0861 -44.5608 GPRESSAVG: 43852500 19.3508 -75.6336 9.59947 -74.0135 -45.422 -39.8422 7.31744 -41.6974 -44.5534 TIMING: 43852500 CPU: 49973.4, 0.00974238/step Wall: 49973.4, 0.00974238/step, 16.6365 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43852500 1919.2075 10385.2377 6912.9428 81.8303 -81338.0592 650.4613 0.0000 0.0000 24348.7893 -37039.5903 309.4276 -61388.3796 -36863.6795 311.0189 175.6360 181.0148 350713.8767 -23.4300 -23.5415 PRESSURE: 43853000 -22.4936 77.4583 392.623 77.4583 -542.753 -16.127 392.623 -16.127 407.779 GPRESSURE: 43853000 -20.7981 64.1084 260.684 54.7357 -449.878 -47.9442 449.635 120.939 312.669 PRESSAVG: 43853000 -11.1541 22.4825 15.914 22.4825 -12.735 -18.7435 15.914 -18.7435 7.61926 GPRESSAVG: 43853000 -10.9116 22.9084 12.3221 21.9001 -11.0501 -16.9602 15.4613 -18.7775 6.49276 TIMING: 43853000 CPU: 49978.2, 0.00964592/step Wall: 49978.2, 0.00964592/step, 16.4704 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43853000 1925.3027 10311.4354 6898.9669 91.7797 -81349.0037 606.9725 0.0000 0.0000 24443.2915 -37071.2549 310.6285 -61514.5464 -36882.9191 309.9959 -52.4892 -52.6692 350717.7911 -5.4233 -5.1563 PRESSURE: 43853500 -675.992 -9.89943 -295.063 -9.89943 317.595 32.6506 -295.063 32.6506 -32.4918 GPRESSURE: 43853500 -514.641 123.574 -351.595 -120.54 220.138 73.6831 -160.361 29.7373 -29.065 PRESSAVG: 43853500 -53.4117 -23.3617 24.4398 -23.3617 9.65649 -33.8073 24.4398 -33.8073 8.50677 GPRESSAVG: 43853500 -52.1602 -23.5034 23.7925 -22.4276 10.3874 -33.9585 26.1698 -33.5033 8.69876 TIMING: 43853500 CPU: 49983.1, 0.00971555/step Wall: 49983.1, 0.00971555/step, 16.5879 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43853500 1886.0823 10395.2932 6928.8833 88.4148 -81506.1130 615.0533 0.0000 0.0000 24227.0328 -37365.3534 307.8803 -61592.3862 -37195.3442 309.3810 -130.2963 -107.8562 350545.0466 -11.7495 -11.0247 LDB: ============= START OF LOAD BALANCING ============== 49987.2 LDB: ============== END OF LOAD BALANCING =============== 49987.2 LDB: =============== DONE WITH MIGRATION ================ 49987.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49987.6 LDB: Largest compute 77 load 0.042359 is 12.9% of average load 0.328826 LDB: Average compute 0.012453 is 3.8% of average load 0.328826 LDB: TIME 49987.6 LOAD: AVG 0.328826 MAX 0.351037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 49987.6 LOAD: AVG 0.328826 MAX 0.351037 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 49987.6 LOAD: AVG 0.328826 MAX 0.34767 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 49987.6 LDB: =============== DONE WITH MIGRATION ================ 49987.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43854000 33.7386 -116.245 29.6391 -116.245 141.968 -44.0561 29.6391 -44.0561 207.15 GPRESSURE: 43854000 94.6054 -221.487 52.6677 -25.8904 87.5481 9.30796 73.7777 -6.79214 284.506 PRESSAVG: 43854000 -26.3139 -73.6917 10.1578 -73.6917 3.18349 40.3999 10.1578 40.3999 -11.492 GPRESSAVG: 43854000 -25.6435 -71.6098 9.94478 -74.211 3.01502 40.1709 9.29257 40.9236 -10.9272 TIMING: 43854000 CPU: 49987.9, 0.00974528/step Wall: 49987.9, 0.00974528/step, 16.6374 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43854000 1851.3858 10285.2642 6919.6890 102.1431 -81225.5178 371.7864 0.0000 0.0000 24339.0841 -37356.1652 309.3042 -61695.2493 -37174.0529 308.3458 127.6187 155.5531 351095.8869 -11.5408 -11.1852 PRESSURE: 43854500 80.1805 205.45 16.4287 205.45 118.048 -53.0881 16.4287 -53.0881 488.95 GPRESSURE: 43854500 296.649 116.337 -108.72 -37.6102 -18.6656 -9.44672 56.004 52.7284 487.066 PRESSAVG: 43854500 27.3614 -22.6012 43.4801 -22.6012 -5.90552 11.0437 43.4801 11.0437 -1.98004 GPRESSAVG: 43854500 26.3066 -23.1043 44.1878 -20.8949 -6.3082 10.8415 43.535 11.0263 -0.559378 TIMING: 43854500 CPU: 49992.8, 0.00967387/step Wall: 49992.8, 0.00967387/step, 16.5141 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43854500 1898.8411 10418.3476 6894.3282 97.7818 -81430.8690 806.6825 0.0000 0.0000 24247.7694 -37067.1185 308.1438 -61314.8879 -36888.6039 308.5019 229.0594 255.0164 351494.7823 6.4919 6.4797 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 -238.484 -70.5656 -185.848 -70.5656 14.3622 -88.6028 -185.848 -88.6028 569.634 GPRESSURE: 43855000 -156.583 -171.062 -144.445 25.9302 -52.2984 -190.686 -285.463 -117.951 527.214 PRESSAVG: 43855000 18.5457 -8.39428 -0.469485 -8.39428 11.4847 -27.166 -0.469485 -27.166 -11.8458 GPRESSAVG: 43855000 18.0917 -8.99894 0.894132 -7.94521 11.1422 -28.6151 -0.428591 -27.1851 -12.0798 TIMING: 43855000 CPU: 49997.7, 0.00977108/step Wall: 49997.7, 0.00977108/step, 16.6787 hours remaining, 3945.199219 MB of memory 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 1891.8079 10466.5982 6977.9448 86.5102 -81267.9121 599.8216 0.0000 0.0000 24446.3515 -36798.8781 310.6674 -61245.2295 -36629.9720 310.7009 115.1706 106.1110 352429.3028 6.0615 5.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43855000 LDB: ============= START OF LOAD BALANCING ============== 50002.7 LDB: ============== END OF LOAD BALANCING =============== 50002.7 LDB: =============== DONE WITH MIGRATION ================ 50002.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50003.1 LDB: Largest compute 2569 load 0.041793 is 12.7% of average load 0.330321 LDB: Average compute 0.012465 is 3.8% of average load 0.330321 LDB: TIME 50003.1 LOAD: AVG 0.330321 MAX 0.358245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50003.1 LOAD: AVG 0.330321 MAX 0.358245 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50003.1 LOAD: AVG 0.330321 MAX 0.349909 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50003.1 LDB: =============== DONE WITH MIGRATION ================ 50003.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43855500 -155.858 -389.047 373.413 -389.047 580.256 -15.6021 373.413 -15.6021 -75.9583 GPRESSURE: 43855500 15.1313 -210.219 181.323 -328.397 472.927 -58.1951 504.271 -165.497 -45.7908 PRESSAVG: 43855500 -16.7696 -46.7371 -2.39978 -46.7371 48.75 -61.005 -2.39978 -61.005 -27.1232 GPRESSAVG: 43855500 -18.4553 -46.5303 -2.27371 -49.086 49.6348 -61.0357 -2.53567 -57.898 -25.2653 TIMING: 43855500 CPU: 50002.5, 0.00973683/step Wall: 50002.5, 0.00973683/step, 16.6189 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43855500 1946.5356 10461.8834 6916.0547 94.6333 -81313.8094 668.6573 0.0000 0.0000 24469.4538 -36756.5913 310.9610 -61226.0452 -36570.8275 311.5959 116.1466 147.4223 350314.8267 1.6191 1.9714 PRESSURE: 43856000 -761.897 -233.493 46.4444 -233.493 -33.08 -190.998 46.4444 -190.998 -302.218 GPRESSURE: 43856000 -674.024 -360.17 69.1527 -322.025 32.8959 -218.208 111.343 -174.889 -354.154 PRESSAVG: 43856000 -60.2995 -76.5316 -7.22765 -76.5316 56.9916 -51.7866 -7.22765 -51.7866 -18.201 GPRESSAVG: 43856000 -58.0163 -76.3047 -6.84321 -78.1056 56.6386 -51.4996 -6.02787 -50.8692 -18.1169 TIMING: 43856000 CPU: 50007.4, 0.00975628/step Wall: 50007.4, 0.00975628/step, 16.6507 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43856000 1938.1925 10591.1297 6927.9236 91.2785 -81287.3871 437.0716 0.0000 0.0000 24326.8574 -36974.9337 309.1489 -61301.7912 -36795.0402 311.2776 -365.7319 -331.7609 351697.9523 -7.1696 -6.4982 PRESSURE: 43856500 104.225 216.968 -219.002 216.968 560.066 -243.792 -219.002 -243.792 -172.432 GPRESSURE: 43856500 118.687 256.228 -276.86 36.6681 437.416 -270.893 -140.861 -239.205 -7.45019 PRESSAVG: 43856500 4.99463 8.95762 -14.4523 8.95762 52.8852 11.9694 -14.4523 11.9694 26.5891 GPRESSAVG: 43856500 4.90488 9.08675 -12.4103 10.9718 52.9306 13.4102 -15.5223 12.5362 25.5063 TIMING: 43856500 CPU: 50012.3, 0.0097473/step Wall: 50012.3, 0.0097473/step, 16.634 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43856500 1826.7248 10348.4709 6858.5539 94.8911 -81745.4241 862.9119 0.0000 0.0000 24447.0887 -37306.7828 310.6768 -61753.8715 -37125.5946 309.6728 163.9527 182.8842 349619.0606 28.1563 27.7806 LDB: ============= START OF LOAD BALANCING ============== 50018.4 LDB: ============== END OF LOAD BALANCING =============== 50018.4 LDB: =============== DONE WITH MIGRATION ================ 50018.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50018.8 LDB: Largest compute 77 load 0.041838 is 12.7% of average load 0.329048 LDB: Average compute 0.012445 is 3.8% of average load 0.329048 LDB: TIME 50018.8 LOAD: AVG 0.329048 MAX 0.357139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50018.8 LOAD: AVG 0.329048 MAX 0.357139 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50018.8 LOAD: AVG 0.329048 MAX 0.348602 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50018.8 LDB: =============== DONE WITH MIGRATION ================ 50018.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43857000 -425.008 72.2958 209.449 72.2958 -226.383 -52.8884 209.449 -52.8884 307.368 GPRESSURE: 43857000 -422.929 36.4481 90.6274 7.2499 -175.401 -3.58996 1.36145 -48.9437 355.788 PRESSAVG: 43857000 -13.9165 5.06729 -7.768 5.06729 24.2059 37.9269 -7.768 37.9269 -19.684 GPRESSAVG: 43857000 -13.2853 5.20587 -9.49992 4.88118 23.3115 37.9401 -8.10223 35.0632 -19.8779 TIMING: 43857000 CPU: 50017.2, 0.00982975/step Wall: 50017.2, 0.00982975/step, 16.7734 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43857000 1925.3787 10349.0767 6821.4810 91.1620 -81398.2951 612.1242 0.0000 0.0000 24343.9362 -37255.1362 309.3659 -61599.0725 -37070.9620 309.6542 -114.6744 -80.8475 351081.8813 -3.1315 -3.2839 PRESSURE: 43857500 -77.1987 355.859 7.02324 355.859 -450.211 -180.995 7.02324 -180.995 -593.521 GPRESSURE: 43857500 68.1965 288.192 115.648 388.899 -319.573 -154.04 238.516 -218.431 -752.737 PRESSAVG: 43857500 -55.515 -69.8881 35.8508 -69.8881 13.94 59.9111 35.8508 59.9111 -27.8978 GPRESSAVG: 43857500 -53.5324 -68.4727 37.2727 -71.4644 12.4085 61.0335 36.0411 61.3462 -25.3612 TIMING: 43857500 CPU: 50022.1, 0.00971343/step Wall: 50022.1, 0.00971342/step, 16.5735 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43857500 1912.8430 10535.8742 6828.2345 83.4859 -81469.6778 576.9784 0.0000 0.0000 24424.3175 -37107.9443 310.3874 -61532.2618 -36931.5751 309.6466 -373.6436 -334.7045 351200.9929 -23.1576 -22.1617 PRESSURE: 43858000 -526.925 -377.298 -135.382 -377.298 -496.677 -107.812 -135.382 -107.812 -754.271 GPRESSURE: 43858000 -481.117 -284.977 -93.6986 -201.643 -447.331 19.8509 -310.167 -142.156 -828.28 PRESSAVG: 43858000 -45.1242 -14.5374 27.807 -14.5374 -0.881692 70.4137 27.807 70.4137 -3.8004 GPRESSAVG: 43858000 -45.6307 -15.2935 28.7949 -14.7436 -1.88921 71.0802 25.4547 70.3601 -6.39307 TIMING: 43858000 CPU: 50026.9, 0.00974265/step Wall: 50026.9, 0.00974265/step, 16.622 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43858000 1902.0136 10522.8333 6917.6503 81.0984 -81292.5185 440.6447 0.0000 0.0000 24433.8147 -36994.4636 310.5081 -61428.2783 -36814.0773 310.6103 -592.6245 -585.5759 351511.0218 -16.6021 -17.9710 PRESSURE: 43858500 -473.583 -43.1624 -60.643 -43.1624 -162.924 198.702 -60.643 198.702 49.3901 GPRESSURE: 43858500 -466.166 28.7445 -177.814 -60.9932 -46.4415 276.427 111.247 85.779 42.2504 PRESSAVG: 43858500 -56.4408 -32.7608 -13.8964 -32.7608 70.3499 -19.8583 -13.8964 -19.8583 -13.2086 GPRESSAVG: 43858500 -56.4046 -32.5464 -13.648 -31.4333 69.9338 -18.2465 -14.9162 -20.4652 -12.3801 TIMING: 43858500 CPU: 50031.8, 0.00971236/step Wall: 50031.8, 0.00971236/step, 16.569 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43858500 1921.4427 10431.6070 6869.6922 98.6974 -81390.0817 603.6792 0.0000 0.0000 24530.6250 -36934.3382 311.7384 -61464.9632 -36752.8972 310.6000 -195.7059 -156.7857 350556.0116 0.2335 0.3830 LDB: ============= START OF LOAD BALANCING ============== 50034 LDB: ============== END OF LOAD BALANCING =============== 50034 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50034 LDB: ============= START OF LOAD BALANCING ============== 50034.4 LDB: Largest compute 2547 load 0.044635 is 13.6% of average load 0.328737 LDB: Average compute 0.012469 is 3.8% of average load 0.328737 LDB: TIME 50034.4 LOAD: AVG 0.328737 MAX 0.359823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50034.4 LOAD: AVG 0.328737 MAX 0.359823 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50034.4 LOAD: AVG 0.328737 MAX 0.347273 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50034.4 LDB: =============== DONE WITH MIGRATION ================ 50034.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43859000 -126.882 -39.7487 -543.958 -39.7487 -11.6262 126.704 -543.958 126.704 165.348 GPRESSURE: 43859000 -153.34 65.89 -517.448 11.6488 70.3204 12.2956 -309.242 45.9864 182.474 PRESSAVG: 43859000 -34.8956 -25.6928 42.1319 -25.6928 11.0891 47.8454 42.1319 47.8454 12.8986 GPRESSAVG: 43859000 -36.3511 -25.3716 40.604 -25.6718 12.8183 48.0114 42.083 47.8583 11.8525 TIMING: 43859000 CPU: 50036.7, 0.00977719/step Wall: 50036.7, 0.00977719/step, 16.6783 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43859000 1885.7215 10449.3379 6907.5574 73.8834 -80930.5109 443.9514 0.0000 0.0000 24349.2550 -36820.8043 309.4335 -61170.0593 -36652.3138 310.4506 8.9466 33.1513 351123.7809 -3.6360 -3.8935 PRESSURE: 43859500 -596.279 341.898 83.5849 341.898 4.73699 -252.67 83.5849 -252.67 -59.0484 GPRESSURE: 43859500 -603.234 248.446 14.3362 384.52 11.5854 -102.781 78.4218 -303.768 16.5431 PRESSAVG: 43859500 -19.3501 9.86879 -36.2466 9.86879 19.4457 31.2358 -36.2466 31.2358 -14.7023 GPRESSAVG: 43859500 -18.3141 9.80633 -36.731 10.0623 17.744 32.4841 -36.2646 31.343 -14.7842 TIMING: 43859500 CPU: 50041.5, 0.00967273/step Wall: 50041.5, 0.00967273/step, 16.4987 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43859500 1946.8266 10430.8496 6884.8717 86.6604 -81468.1547 748.9151 0.0000 0.0000 24407.6224 -36962.4090 310.1752 -61370.0314 -36787.0257 311.0903 -216.8636 -191.7019 350790.2436 -4.8689 -5.1181 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 -264.517 156.624 -169.937 156.624 133.579 -153.096 -169.937 -153.096 -292.139 GPRESSURE: 43860000 -211.046 87.7566 -20.2101 214.339 10.3895 -299.735 -294.873 -256.845 -119.355 PRESSAVG: 43860000 -17.7085 20.9504 19.7536 20.9504 33.5227 13.362 19.7536 13.362 -16.2741 GPRESSAVG: 43860000 -17.0557 21.2461 19.1617 22.1686 31.9841 13.6757 19.3621 12.6781 -16.3667 TIMING: 43860000 CPU: 50046.3, 0.00967101/step Wall: 50046.3, 0.00967101/step, 16.4944 hours remaining, 3945.199219 MB of memory 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 1913.6101 10408.7658 6898.1337 93.7680 -81412.2272 589.9502 0.0000 0.0000 24384.3355 -37123.6639 309.8793 -61507.9994 -36937.1458 310.6897 -141.0256 -106.6707 351904.5984 -0.1533 -0.4794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43860000 LDB: ============= START OF LOAD BALANCING ============== 50049.5 LDB: ============== END OF LOAD BALANCING =============== 50049.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50049.5 LDB: ============= START OF LOAD BALANCING ============== 50049.9 LDB: Largest compute 2795 load 0.043300 is 13.1% of average load 0.330478 LDB: Average compute 0.012477 is 3.8% of average load 0.330478 LDB: TIME 50049.9 LOAD: AVG 0.330478 MAX 0.358681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50049.9 LOAD: AVG 0.330478 MAX 0.358681 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50049.9 LOAD: AVG 0.330478 MAX 0.348876 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50049.9 LDB: =============== DONE WITH MIGRATION ================ 50049.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43860500 -27.509 -154.833 -20.9981 -154.833 -113.517 -347.522 -20.9981 -347.522 -282.983 GPRESSURE: 43860500 114.875 -93.1312 26.6331 -173.154 -37.0022 -322.375 -88.4627 -327.49 -458.433 PRESSAVG: 43860500 51.7795 -31.2065 2.71304 -31.2065 -37.2158 28.6399 2.71304 28.6399 3.13626 GPRESSAVG: 43860500 51.7959 -30.9148 3.9548 -30.4903 -36.0361 28.8421 2.47375 29.7755 1.98283 TIMING: 43860500 CPU: 50051.2, 0.00974296/step Wall: 50051.2, 0.00974296/step, 16.6158 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43860500 1920.4140 10417.2702 6848.2843 96.3688 -81526.4377 555.2471 0.0000 0.0000 24473.4864 -37215.3670 311.0122 -61688.8533 -37029.0158 310.0671 -141.3366 -126.8533 349772.9422 5.9000 5.9142 PRESSURE: 43861000 127.705 -130.135 -140.704 -130.135 587.411 -16.6937 -140.704 -16.6937 394.717 GPRESSURE: 43861000 285.93 -176.1 77.5873 -66.0686 583.945 -54.5566 -159.998 -58.4114 265.753 PRESSAVG: 43861000 42.4518 -52.0261 8.62917 -52.0261 -58.5489 2.87326 8.62917 2.87326 20.3458 GPRESSAVG: 43861000 43.1676 -51.0107 7.47644 -50.5402 -56.04 2.68969 9.15687 4.49943 19.3622 TIMING: 43861000 CPU: 50056, 0.00960754/step Wall: 50056, 0.00960754/step, 16.3835 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43861000 1874.9190 10407.2675 6931.3620 85.8786 -81668.4807 689.9608 0.0000 0.0000 24385.6485 -37293.4443 309.8960 -61679.0928 -37118.5294 309.6021 369.9442 378.5428 350541.3702 1.4162 2.1633 PRESSURE: 43861500 225.968 38.3466 -452.843 38.3466 139.107 -147.668 -452.843 -147.668 -83.9032 GPRESSURE: 43861500 107.288 -93.2797 -616.654 -81.9344 111.996 -182.614 -393.741 -97.1228 21.2912 PRESSAVG: 43861500 -0.0407815 -32.7503 -42.6488 -32.7503 51.0015 -36.1245 -42.6488 -36.1245 9.7525 GPRESSAVG: 43861500 0.484233 -33.2984 -42.1957 -33.7838 49.9242 -34.9585 -44.0089 -35.6702 11.1645 TIMING: 43861500 CPU: 50060.8, 0.00963714/step Wall: 50060.8, 0.00963714/step, 16.4327 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43861500 1884.7244 10188.9179 6859.3175 84.5879 -81428.5207 617.4212 0.0000 0.0000 24341.5903 -37451.9614 309.3361 -61793.5518 -37271.3783 308.3282 93.7239 80.1918 350892.7627 20.2378 20.5243 LDB: ============= START OF LOAD BALANCING ============== 50065 LDB: ============== END OF LOAD BALANCING =============== 50065 LDB: =============== DONE WITH MIGRATION ================ 50065 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50065.3 LDB: Largest compute 2464 load 0.044642 is 13.5% of average load 0.330625 LDB: Average compute 0.012526 is 3.8% of average load 0.330625 LDB: TIME 50065.3 LOAD: AVG 0.330625 MAX 0.351495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50065.4 LOAD: AVG 0.330625 MAX 0.351495 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50065.4 LOAD: AVG 0.330625 MAX 0.349811 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50065.4 LDB: =============== DONE WITH MIGRATION ================ 50065.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43862000 133.235 -267.208 63.5349 -267.208 -121.709 -448.976 63.5349 -448.976 -170.527 GPRESSURE: 43862000 127.092 -235.69 46.1732 -237.81 -53.6779 -254.998 160.761 -356.529 -168.098 PRESSAVG: 43862000 54.6426 34.2123 -40.147 34.2123 7.81515 -12.3709 -40.147 -12.3709 -15.9222 GPRESSAVG: 43862000 54.3879 33.8957 -40.4429 34.8915 9.72165 -10.7413 -38.5223 -14.5698 -16.8979 TIMING: 43862000 CPU: 50065.7, 0.00968843/step Wall: 50065.7, 0.00968843/step, 16.5188 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43862000 1936.1573 10490.3312 6914.1304 93.9905 -81280.0133 408.1339 0.0000 0.0000 24477.8714 -36959.3987 311.0680 -61437.2700 -36778.8230 310.5082 -53.0004 -31.5611 349401.5976 15.5119 15.7372 PRESSURE: 43862500 -444.214 324.144 -42.2991 324.144 -324.298 -211.119 -42.2991 -211.119 -412.188 GPRESSURE: 43862500 -455.903 217.376 -62.4697 240.492 -381.529 -364.489 111.706 -157.902 -338.897 PRESSAVG: 43862500 42.9943 -40.7299 -29.5484 -40.7299 -47.2458 -27.56 -29.5484 -27.56 -1.896 GPRESSAVG: 43862500 43.9957 -39.6391 -27.224 -40.5027 -48.8547 -29.1708 -29.9275 -26.667 -1.74079 TIMING: 43862500 CPU: 50070.5, 0.00973983/step Wall: 50070.5, 0.00973983/step, 16.6051 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43862500 1913.5673 10536.9912 6944.2235 92.5240 -81376.4193 432.0488 0.0000 0.0000 24376.1879 -37080.8766 309.7758 -61457.0646 -36901.4199 310.7393 -393.5666 -392.1096 351021.5393 -2.0492 -2.1999 PRESSURE: 43863000 21.4943 215.984 -63.6311 215.984 164.29 3.23163 -63.6311 3.23163 352.565 GPRESSURE: 43863000 -0.109853 47.1163 -33.6377 57.5304 352.307 42.8034 -47.9793 -67.5363 208.245 PRESSAVG: 43863000 -6.62781 -33.9671 -22.2342 -33.9671 -66.5674 9.15266 -22.2342 9.15266 -8.193 GPRESSAVG: 43863000 -7.95187 -37.9335 -23.1344 -33.5904 -65.58 9.32551 -22.4616 6.82159 -8.42749 TIMING: 43863000 CPU: 50075.4, 0.00965132/step Wall: 50075.4, 0.00965132/step, 16.4528 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43863000 1886.1405 10459.9126 6889.8449 83.4125 -81882.6657 828.9631 0.0000 0.0000 24278.9284 -37455.4638 308.5398 -61734.3922 -37272.7945 310.1066 179.4500 186.8138 351023.9728 -27.1294 -27.3198 LDB: ============= START OF LOAD BALANCING ============== 50080.5 LDB: ============== END OF LOAD BALANCING =============== 50080.5 LDB: =============== DONE WITH MIGRATION ================ 50080.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50080.9 LDB: Largest compute 77 load 0.044949 is 13.7% of average load 0.328949 LDB: Average compute 0.012452 is 3.8% of average load 0.328949 LDB: TIME 50080.9 LOAD: AVG 0.328949 MAX 0.350778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50080.9 LOAD: AVG 0.328949 MAX 0.350778 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50080.9 LOAD: AVG 0.328949 MAX 0.347427 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50080.9 LDB: =============== DONE WITH MIGRATION ================ 50080.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43863500 -364.103 195.854 -75.0517 195.854 -429.59 144.931 -75.0517 144.931 -522.36 GPRESSURE: 43863500 -329.728 198.83 -216.724 130.312 -492.301 35.0888 -386.791 234.647 -416.778 PRESSAVG: 43863500 -48.4746 -43.6728 -14.5749 -43.6728 34.0025 -4.62584 -14.5749 -4.62584 13.9243 GPRESSAVG: 43863500 -48.4357 -41.701 -14.9507 -45.163 32.4295 -6.51106 -11.1739 -5.69872 14.649 TIMING: 43863500 CPU: 50080.2, 0.00971898/step Wall: 50080.2, 0.00971898/step, 16.5668 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43863500 1927.3952 10448.1520 6898.9332 89.6123 -81625.6933 593.1156 0.0000 0.0000 24146.8412 -37521.6437 306.8612 -61668.4849 -37352.4222 308.9377 -438.6845 -412.9355 350551.0943 -0.1826 -0.4524 PRESSURE: 43864000 -184.656 -119.545 -88.5253 -119.545 -135.2 66.275 -88.5253 66.275 -774.036 GPRESSURE: 43864000 -324.581 -177.209 -11.6645 -59.7172 2.47234 21.0187 3.67891 175.789 -703.935 PRESSAVG: 43864000 6.43444 -19.7185 -52.5937 -19.7185 -3.35014 59.4327 -52.5937 59.4327 -3.01948 GPRESSAVG: 43864000 5.50794 -17.6315 -51.812 -20.6537 -3.57019 60.3234 -53.4483 60.7078 -3.9235 TIMING: 43864000 CPU: 50085.1, 0.00966346/step Wall: 50085.1, 0.00966346/step, 16.4708 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43864000 1901.4917 10437.0020 6848.9213 94.6886 -81598.4675 725.3295 0.0000 0.0000 24561.7538 -37029.2806 312.1340 -61591.0344 -36853.8759 310.0131 -364.6308 -342.0146 351894.2191 0.0216 -0.6619 PRESSURE: 43864500 -213.838 392.669 -12.8209 392.669 319.253 -254.486 -12.8209 -254.486 -484.904 GPRESSURE: 43864500 -234.111 248.992 16.6733 301.04 286.604 -183.673 4.26846 -182.745 -382.825 PRESSAVG: 43864500 -21.2646 -28.6331 22.2957 -28.6331 54.9394 25.0802 22.2957 25.0802 -2.89552 GPRESSAVG: 43864500 -20.026 -28.0985 19.9242 -28.6443 56.1323 23.8001 23.7885 27.1228 -4.21621 TIMING: 43864500 CPU: 50089.9, 0.0096618/step Wall: 50089.9, 0.0096618/step, 16.4667 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43864500 1953.8635 10544.2398 6868.5215 86.7092 -81409.2134 755.5290 0.0000 0.0000 24350.2895 -36850.0609 309.4466 -61200.3504 -36673.2408 311.8148 -126.4963 -110.1106 352148.1224 10.2598 10.6300 LDB: ============= START OF LOAD BALANCING ============== 50096 LDB: ============== END OF LOAD BALANCING =============== 50096 LDB: =============== DONE WITH MIGRATION ================ 50096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50096.4 LDB: Largest compute 77 load 0.044587 is 13.5% of average load 0.330424 LDB: Average compute 0.012467 is 3.8% of average load 0.330424 LDB: TIME 50096.4 LOAD: AVG 0.330424 MAX 0.358818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50096.4 LOAD: AVG 0.330424 MAX 0.358818 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50096.4 LOAD: AVG 0.330424 MAX 0.349548 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50096.4 LDB: =============== DONE WITH MIGRATION ================ 50096.4 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 166.813 -213.808 269.217 -213.808 -154.55 232.561 269.217 232.561 415.548 GPRESSURE: 43865000 247.389 -206.306 228.069 -264.221 -201.27 238.966 320.584 150.686 439.746 PRESSAVG: 43865000 -17.7016 -17.1555 -17.4844 -17.1555 -37.7299 54.9662 -17.4844 54.9662 -30.1697 GPRESSAVG: 43865000 -19.0208 -17.0477 -17.1865 -17.0541 -37.4974 54.5297 -18.2525 54.3967 -29.9791 TIMING: 43865000 CPU: 50094.8, 0.00975328/step Wall: 50094.8, 0.00975328/step, 16.6212 hours remaining, 3945.199219 MB of memory 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 1872.4359 10392.5932 6858.9671 76.7708 -81545.1185 698.6200 0.0000 0.0000 24595.6053 -37050.1263 312.5642 -61645.7316 -36873.7372 310.9821 142.6038 161.9547 349724.2929 -28.5337 -28.8325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43865000 PRESSURE: 43865500 548.635 219.953 -16.3277 219.953 24.0244 118.116 -16.3277 118.116 -89.4569 GPRESSURE: 43865500 550.426 210.803 -19.2417 225.592 151.008 18.2408 -7.71433 -113.055 -173.853 PRESSAVG: 43865500 -34.0707 0.75601 25.0572 0.75601 31.1724 5.39636 25.0572 5.39636 6.71481 GPRESSAVG: 43865500 -34.9275 -0.195719 24.4257 3.1391 33.1288 5.53095 24.8647 4.76164 6.77809 TIMING: 43865500 CPU: 50099.6, 0.00956583/step Wall: 50099.6, 0.00956583/step, 16.3004 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43865500 1869.9768 10486.0181 6818.8936 96.9703 -81529.5622 669.4844 0.0000 0.0000 24308.9626 -37279.2563 308.9215 -61588.2189 -37101.0123 310.4143 161.0675 175.8606 351015.6923 1.2722 1.6598 PRESSURE: 43866000 63.0042 474.874 -145.004 474.874 -479.062 -16.8545 -145.004 -16.8545 -5.47391 GPRESSURE: 43866000 7.74343 403.627 -54.5979 454.892 -256.261 -44.6012 -224.185 -66.4996 -96.4908 PRESSAVG: 43866000 8.59407 19.8029 -5.3896 19.8029 -9.39055 -39.5007 -5.3896 -39.5007 -18.2156 GPRESSAVG: 43866000 8.88967 22.3387 -6.32894 18.2662 -10.6705 -39.5282 -5.24866 -39.3875 -18.9731 TIMING: 43866000 CPU: 50104.4, 0.00964807/step Wall: 50104.4, 0.00964807/step, 16.4392 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43866000 1918.5211 10476.3069 6866.6236 97.0144 -81626.0686 672.9812 0.0000 0.0000 24478.2362 -37116.3852 311.0726 -61594.6214 -36939.9722 309.3502 -140.5106 -115.0029 350396.8941 -6.3373 -6.9180 PRESSURE: 43866500 236.076 32.9242 -176.935 32.9242 -215.554 -97.9789 -176.935 -97.9789 -409.7 GPRESSURE: 43866500 285.528 -12.6419 -11.938 39.5828 -260.793 -98.1312 -18.6351 -334.522 -447.409 PRESSAVG: 43866500 70.4052 -34.882 -17.5439 -34.882 -27.7334 16.9064 -17.5439 16.9064 7.61627 GPRESSAVG: 43866500 70.5469 -34.2637 -17.6246 -33.6102 -27.7235 14.3203 -17.0377 13.896 6.74356 TIMING: 43866500 CPU: 50109.2, 0.00968227/step Wall: 50109.2, 0.00968227/step, 16.4962 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43866500 1887.1085 10376.0004 6920.2490 94.1330 -81408.7453 466.2605 0.0000 0.0000 24252.3896 -37412.6045 308.2025 -61664.9941 -37229.6849 309.2364 -129.7260 -140.8911 350093.5104 16.7627 16.5223 LDB: ============= START OF LOAD BALANCING ============== 50111.4 LDB: ============== END OF LOAD BALANCING =============== 50111.4 LDB: =============== DONE WITH MIGRATION ================ 50111.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50111.8 LDB: Largest compute 77 load 0.041922 is 12.7% of average load 0.330139 LDB: Average compute 0.012458 is 3.8% of average load 0.330139 LDB: TIME 50111.8 LOAD: AVG 0.330139 MAX 0.353243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50111.8 LOAD: AVG 0.330139 MAX 0.353243 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50111.8 LOAD: AVG 0.330139 MAX 0.348618 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50111.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50111.8 PRESSURE: 43867000 -89.1842 -31.687 -159.807 -31.687 305.523 -122.863 -159.807 -122.863 -11.9827 GPRESSURE: 43867000 34.2949 -149.978 14.302 -108.471 202.288 -153.217 -125.859 -204.505 46.3011 PRESSAVG: 43867000 -3.25543 -60.9362 3.09575 -60.9362 -9.77873 0.507592 3.09575 0.507592 12.9986 GPRESSAVG: 43867000 -3.38113 -60.3386 2.77564 -61.1545 -11.4358 2.19115 2.77094 -0.261331 13.5648 TIMING: 43867000 CPU: 50114.1, 0.00972902/step Wall: 50114.1, 0.00972902/step, 16.5745 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43867000 1879.9361 10418.3480 6850.7709 87.1439 -81782.3804 818.3032 0.0000 0.0000 24129.6406 -37598.2378 306.6426 -61727.8784 -37422.6656 309.0355 68.1187 94.2946 351193.4402 -0.0118 -0.4174 PRESSURE: 43867500 -119.659 -174.083 96.8012 -174.083 -114.01 -30.8873 96.8012 -30.8873 690.091 GPRESSURE: 43867500 -98.4489 -2.19068 137.3 -290.532 6.03408 149.215 9.36409 -7.69313 607.846 PRESSAVG: 43867500 -4.18455 -32.2919 19.9692 -32.2919 -19.5083 1.93534 19.9692 1.93534 19.9915 GPRESSAVG: 43867500 -4.41031 -31.6808 20.8733 -32.2857 -18.2216 0.570165 20.771 2.11395 18.8603 TIMING: 43867500 CPU: 50118.9, 0.00967777/step Wall: 50118.9, 0.00967777/step, 16.4858 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43867500 1874.3737 10317.9908 6800.8465 89.3507 -81528.7025 463.7943 0.0000 0.0000 24390.5229 -37591.8235 309.9579 -61982.3465 -37404.9264 307.3341 152.1408 171.8104 350445.8374 -1.2338 -1.2572 PRESSURE: 43868000 -33.7939 131.114 -27.3089 131.114 246.027 -4.97113 -27.3089 -4.97113 71.6102 GPRESSURE: 43868000 135.252 28.2301 -139.885 64.6421 148.322 -69.7645 -92.4683 80.1048 32.5018 PRESSAVG: 43868000 12.1616 -62.1237 -48.7248 -62.1237 -33.1684 23.8223 -48.7248 23.8223 10.7572 GPRESSAVG: 43868000 13.7144 -64.5478 -50.1145 -62.9081 -35.6496 24.5523 -48.5118 23.1807 12.3433 TIMING: 43868000 CPU: 50123.7, 0.00964011/step Wall: 50123.7, 0.00964011/step, 16.4203 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43868000 1887.3793 10390.8828 6877.3470 96.2415 -81517.2148 600.7896 0.0000 0.0000 24368.8064 -37295.7683 309.6820 -61664.5747 -37122.2330 309.0391 94.6144 105.3587 349882.3724 -3.4165 -3.1973 LDB: ============= START OF LOAD BALANCING ============== 50126.9 LDB: ============== END OF LOAD BALANCING =============== 50126.9 LDB: =============== DONE WITH MIGRATION ================ 50126.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50127.3 LDB: Largest compute 77 load 0.041582 is 12.6% of average load 0.330625 LDB: Average compute 0.012512 is 3.8% of average load 0.330625 LDB: TIME 50127.3 LOAD: AVG 0.330625 MAX 0.35552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50127.3 LOAD: AVG 0.330625 MAX 0.35552 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50127.3 LOAD: AVG 0.330625 MAX 0.349533 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50127.3 LDB: =============== DONE WITH MIGRATION ================ 50127.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43868500 -538.578 176.885 115.626 176.885 -346.629 -30.9082 115.626 -30.9082 -382.264 GPRESSURE: 43868500 -467.698 308.082 48.2646 255.189 -291.479 -103.237 241.897 -104.974 -470.676 PRESSAVG: 43868500 -7.72314 -15.1567 -42.8788 -15.1567 -4.36723 63.1731 -42.8788 63.1731 0.685937 GPRESSAVG: 43868500 -8.96656 -12.2702 -40.9356 -14.7844 -5.81677 63.5023 -45.6295 61.8986 0.163585 TIMING: 43868500 CPU: 50128.6, 0.00965188/step Wall: 50128.6, 0.00965188/step, 16.439 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43868500 1936.0318 10379.7005 6851.6752 95.5947 -81403.5545 507.0557 0.0000 0.0000 24350.0865 -37283.4102 309.4441 -61633.4967 -37106.4384 310.1455 -422.4903 -409.9508 350683.8635 -3.8015 -4.8732 PRESSURE: 43869000 329.427 -17.0648 -243.218 -17.0648 -314.265 -29.4126 -243.218 -29.4126 8.53867 GPRESSURE: 43869000 361.457 -31.3568 -56.1257 -52.2857 -240.828 162.254 -271.133 52.6042 5.265 PRESSAVG: 43869000 60.6296 39.0013 -17.1749 39.0013 -25.7895 -42.8057 -17.1749 -42.8057 -13.8621 GPRESSAVG: 43869000 60.4958 39.878 -15.564 39.7343 -27.6009 -42.456 -18.2776 -43.1541 -14.433 TIMING: 43869000 CPU: 50133.4, 0.00959817/step Wall: 50133.4, 0.00959817/step, 16.3462 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43869000 1949.8156 10331.0468 6906.2667 98.4366 -81405.1113 560.7748 0.0000 0.0000 24392.4728 -37166.2980 309.9827 -61558.7708 -36991.1820 310.2877 7.9003 41.9648 350545.6451 6.9927 6.1540 PRESSURE: 43869500 370.963 -92.7753 321.834 -92.7753 -87.6957 -213.215 321.834 -213.215 -43.5829 GPRESSURE: 43869500 375.938 147.865 373.453 43.2618 -100.515 -35.1258 474.561 -79.8241 -0.60476 PRESSAVG: 43869500 -26.9465 11.4956 25.8098 11.4956 64.7121 -62.9101 25.8098 -62.9101 -9.32759 GPRESSAVG: 43869500 -26.1076 11.9886 27.9004 11.8748 64.7761 -63.3361 24.9917 -63.9444 -5.96746 TIMING: 43869500 CPU: 50138.2, 0.00965558/step Wall: 50138.2, 0.00965558/step, 16.4426 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43869500 1880.2526 10341.3403 6863.6354 100.8982 -81455.5945 516.0874 0.0000 0.0000 24454.9246 -37298.4559 310.7764 -61753.3805 -37108.6209 310.8976 79.8947 91.6060 349466.0400 9.4794 10.9003 LDB: ============= START OF LOAD BALANCING ============== 50142.3 LDB: ============== END OF LOAD BALANCING =============== 50142.3 LDB: =============== DONE WITH MIGRATION ================ 50142.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50142.7 LDB: Largest compute 2464 load 0.044382 is 13.5% of average load 0.329804 LDB: Average compute 0.012474 is 3.8% of average load 0.329804 LDB: TIME 50142.7 LOAD: AVG 0.329804 MAX 0.348314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50142.7 LOAD: AVG 0.329804 MAX 0.348314 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50142.7 LOAD: AVG 0.329804 MAX 0.348314 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50142.7 LDB: =============== DONE WITH MIGRATION ================ 50142.7 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 -215.334 315.926 -79.6583 315.926 -270.776 -346.479 -79.6583 -346.479 -15.3565 GPRESSURE: 43870000 -270.868 169.817 -127.729 473.331 -207.354 -296.265 1.52789 -198.155 20.5297 PRESSAVG: 43870000 56.1688 -28.504 -27.6736 -28.504 -64.3726 -21.5092 -27.6736 -21.5092 9.8042 GPRESSAVG: 43870000 57.9501 -27.6093 -28.6953 -30.4387 -64.1213 -21.4761 -27.976 -21.7094 8.72015 TIMING: 43870000 CPU: 50143, 0.00967042/step Wall: 50143, 0.00967042/step, 16.4666 hours remaining, 3945.199219 MB of memory 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 1918.6516 10484.2325 6790.3808 93.7274 -81391.0546 636.6887 0.0000 0.0000 24374.7523 -37092.6213 309.7575 -61467.3736 -36914.9394 309.7293 -167.1557 -152.5639 351911.4310 0.5334 0.8497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43870000 PRESSURE: 43870500 -908.735 291.984 3.26762 291.984 -351.357 -144.591 3.26762 -144.591 0.632193 GPRESSURE: 43870500 -843.198 143.522 34.9323 211.514 -391.781 -69.7149 -46.7864 -190.39 62.4689 PRESSAVG: 43870500 10.2615 -18.2863 -10.6429 -18.2863 -26.4098 -52.1174 -10.6429 -52.1174 -19.3436 GPRESSAVG: 43870500 10.2705 -17.3751 -9.32362 -18.9803 -25.8611 -52.7016 -10.5276 -52.493 -17.3882 TIMING: 43870500 CPU: 50147.9, 0.00965205/step Wall: 50147.9, 0.00965205/step, 16.434 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43870500 1890.1155 10221.9973 6858.9437 93.6891 -81290.0437 639.2934 0.0000 0.0000 24329.2493 -37256.7555 309.1793 -61586.0048 -37077.7151 309.0234 -419.8201 -390.8367 351548.6761 -11.8306 -10.9929 PRESSURE: 43871000 -29.4888 -128.277 -24.1314 -128.277 -2.37165 -197.294 -24.1314 -197.294 314.4 GPRESSURE: 43871000 136.914 -222.863 17.804 -185.943 -108.252 -280.884 -191.004 -34.8287 273.863 PRESSAVG: 43871000 -8.14659 6.51921 11.8519 6.51921 -31.4764 9.83938 11.8519 9.83938 9.67686 GPRESSAVG: 43871000 -7.20503 6.26745 9.93326 6.71616 -30.597 10.8579 13.6738 10.5644 10.1782 TIMING: 43871000 CPU: 50152.7, 0.00962823/step Wall: 50152.7, 0.00962823/step, 16.3921 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43871000 1913.6061 10375.8000 6873.2827 88.2049 -81322.9057 685.8437 0.0000 0.0000 24309.6538 -37076.5146 308.9302 -61386.1683 -36899.8077 309.2001 94.1797 100.8417 351664.6483 -9.9820 -9.2079 LDB: ============= START OF LOAD BALANCING ============== 50157.8 LDB: ============== END OF LOAD BALANCING =============== 50157.8 LDB: =============== DONE WITH MIGRATION ================ 50157.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50158.2 LDB: Largest compute 2464 load 0.042887 is 13.0% of average load 0.330928 LDB: Average compute 0.012471 is 3.8% of average load 0.330928 LDB: TIME 50158.2 LOAD: AVG 0.330928 MAX 0.352892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50158.2 LOAD: AVG 0.330928 MAX 0.352892 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50158.2 LOAD: AVG 0.330928 MAX 0.350339 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50158.2 LDB: =============== DONE WITH MIGRATION ================ 50158.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43871500 189.932 220.898 -242.376 220.898 112.03 330.077 -242.376 330.077 321.648 GPRESSURE: 43871500 98.994 169.082 -259.844 172.59 270.691 154.637 -120.953 315.324 340.028 PRESSAVG: 43871500 48.3393 42.3178 -21.2023 42.3178 -17.5045 -36.4984 -21.2023 -36.4984 -3.76615 GPRESSAVG: 43871500 48.5343 39.2108 -21.6011 43.6249 -17.0937 -36.2077 -21.1071 -35.1014 -1.95532 TIMING: 43871500 CPU: 50157.5, 0.00969201/step Wall: 50157.5, 0.009692/step, 16.4993 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43871500 1951.0730 10408.4184 6916.4826 100.4573 -81583.6893 663.9485 0.0000 0.0000 24399.8353 -37143.4741 310.0763 -61543.3094 -36975.9488 310.3708 207.8701 236.5708 349444.4931 9.0229 9.8284 PRESSURE: 43872000 -437.684 -161.784 380.94 -161.784 -120.116 28.8536 380.94 28.8536 -837.632 GPRESSURE: 43872000 -445.273 -135.977 416.427 -193.323 -113.345 61.4338 495.8 85.3737 -738.929 PRESSAVG: 43872000 -2.51582 6.48802 -3.64862 6.48802 -22.5872 -44.4538 -3.64862 -44.4538 -0.416099 GPRESSAVG: 43872000 -1.79788 7.13695 -3.83612 4.42831 -23.3127 -43.815 -4.04926 -46.0075 -0.244634 TIMING: 43872000 CPU: 50162.3, 0.00964514/step Wall: 50162.3, 0.00964514/step, 16.4182 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43872000 1975.7857 10384.8712 6832.0476 90.5214 -81133.0248 438.8719 0.0000 0.0000 24405.8864 -37005.0406 310.1532 -61410.9270 -36829.4392 309.7752 -465.1437 -432.5156 351644.7690 -8.5064 -8.4518 PRESSURE: 43872500 -40.3855 -79.3991 323.958 -79.3991 431.116 -18.1751 323.958 -18.1751 -21.4108 GPRESSURE: 43872500 69.6174 -115.635 375.661 61.5746 403.178 16.9291 240.555 -260.974 -63.1847 PRESSAVG: 43872500 -23.3878 -52.968 -12.7427 -52.968 -11.4186 -24.7613 -12.7427 -24.7613 31.5049 GPRESSAVG: 43872500 -22.8363 -53.4487 -13.4059 -53.6237 -11.7602 -25.8329 -13.0694 -23.7806 31.972 TIMING: 43872500 CPU: 50167.2, 0.00970994/step Wall: 50167.2, 0.00970994/step, 16.5271 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43872500 1936.7326 10507.1420 6853.9577 94.9142 -81524.2110 557.5385 0.0000 0.0000 24555.1838 -37018.7421 312.0505 -61573.9259 -36834.1839 310.7579 123.1066 136.5368 350942.9064 -1.1005 -0.8748 LDB: ============= START OF LOAD BALANCING ============== 50173.3 LDB: ============== END OF LOAD BALANCING =============== 50173.3 LDB: =============== DONE WITH MIGRATION ================ 50173.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50173.7 LDB: Largest compute 77 load 0.042957 is 13.1% of average load 0.328989 LDB: Average compute 0.012440 is 3.8% of average load 0.328989 LDB: TIME 50173.7 LOAD: AVG 0.328989 MAX 0.355386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50173.7 LOAD: AVG 0.328989 MAX 0.355386 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50173.7 LOAD: AVG 0.328989 MAX 0.348553 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50173.7 LDB: =============== DONE WITH MIGRATION ================ 50173.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43873000 -262.078 -209.368 252.586 -209.368 -399.972 199.68 252.586 199.68 -203.267 GPRESSURE: 43873000 -86.174 -246.63 296.599 -187.018 -323.106 216.366 279.73 153.275 -337.439 PRESSAVG: 43873000 2.81243 -20.1764 -11.8739 -20.1764 -31.0206 -35.7674 -11.8739 -35.7674 8.64685 GPRESSAVG: 43873000 2.5622 -18.94 -13.2981 -22.1541 -33.675 -34.8622 -12.6706 -35.1692 10.1566 TIMING: 43873000 CPU: 50172.1, 0.00971883/step Wall: 50172.1, 0.00971883/step, 16.5409 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43873000 1939.2487 10356.8974 6869.8441 93.6733 -81281.8281 553.8077 0.0000 0.0000 24479.4163 -36988.9406 311.0876 -61468.3568 -36805.9920 311.4824 -288.4391 -248.9064 351340.6149 -6.5205 -6.9854 PRESSURE: 43873500 -360.278 -178.041 165.691 -178.041 -79.2983 14.2255 165.691 14.2255 192.52 GPRESSURE: 43873500 -384.606 -67.1274 196.603 -162.217 65.2412 -83.8084 152.434 24.7809 144.822 PRESSAVG: 43873500 -6.94731 -28.523 -56.4754 -28.523 17.2365 -9.88425 -56.4754 -9.88425 -6.43497 GPRESSAVG: 43873500 -6.42342 -29.1955 -53.5499 -28.2572 16.2284 -9.35651 -58.314 -8.7166 -7.54269 TIMING: 43873500 CPU: 50176.9, 0.00963003/step Wall: 50176.9, 0.00963004/step, 16.3884 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43873500 1930.6574 10436.7104 6904.9093 91.1423 -81470.9763 667.3789 0.0000 0.0000 24453.6636 -36986.5143 310.7603 -61440.1779 -36807.7223 310.5231 -82.3521 -58.1810 351872.2424 1.2847 0.7541 PRESSURE: 43874000 342.811 274.29 -97.4804 274.29 599.975 -257.046 -97.4804 -257.046 -173.749 GPRESSURE: 43874000 329.328 205.548 -175.202 140.631 661.09 -149.661 -93.1352 -127.57 -149.267 PRESSAVG: 43874000 -57.7851 -3.16117 -33.6804 -3.16117 10.8479 -26.1847 -33.6804 -26.1847 -37.8924 GPRESSAVG: 43874000 -58.5481 -2.86423 -34.2526 -3.9598 11.967 -23.7851 -32.2941 -25.4828 -39.9737 TIMING: 43874000 CPU: 50181.7, 0.00960927/step Wall: 50181.7, 0.00960927/step, 16.3518 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43874000 1922.1319 10340.9593 6885.6502 87.0113 -81184.7924 638.0340 0.0000 0.0000 24579.9209 -36731.0847 312.3648 -61311.0056 -36545.7236 311.1727 256.3455 280.3838 351659.3679 -28.2765 -28.8516 PRESSURE: 43874500 338.16 -21.4583 -1.91226 -21.4583 263.146 -105.121 -1.91226 -105.121 150.645 GPRESSURE: 43874500 394.41 -87.9398 -72.2882 -30.2108 313.157 29.5793 240.618 -150.382 174.492 PRESSAVG: 43874500 54.2769 7.57387 -55.4747 7.57387 -18.999 45.0648 -55.4747 45.0648 32.7031 GPRESSAVG: 43874500 53.8484 5.79946 -53.6918 8.78266 -19.1906 45.7175 -58.0227 44.0509 32.841 TIMING: 43874500 CPU: 50186.5, 0.0096376/step Wall: 50186.5, 0.0096376/step, 16.3986 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43874500 1929.8202 10472.6874 6921.7816 84.9705 -81498.9095 803.9581 0.0000 0.0000 24450.1710 -36835.5208 310.7160 -61285.6918 -36650.9532 312.0704 250.6499 294.0198 351295.7130 22.6603 22.4996 LDB: ============= START OF LOAD BALANCING ============== 50188.7 LDB: ============== END OF LOAD BALANCING =============== 50188.7 LDB: =============== DONE WITH MIGRATION ================ 50188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50189.1 LDB: Largest compute 77 load 0.042391 is 12.8% of average load 0.329959 LDB: Average compute 0.012467 is 3.8% of average load 0.329959 LDB: TIME 50189.1 LOAD: AVG 0.329959 MAX 0.355794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50189.1 LOAD: AVG 0.329959 MAX 0.355794 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50189.1 LOAD: AVG 0.329959 MAX 0.349522 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50189.1 LDB: =============== DONE WITH MIGRATION ================ 50189.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43875000 -81.995 -69.5177 -373.445 -69.5177 -116.217 -69.3879 -373.445 -69.3879 514.467 GPRESSURE: 43875000 66.511 -101.642 -251.005 94.9229 -161.763 -125.385 -333.917 -209.852 442.258 PRESSAVG: 43875000 22.5708 -11.7491 -88.9892 -11.7491 -60.8033 20.2755 -88.9892 20.2755 10.1763 GPRESSAVG: 43875000 24.8438 -13.2949 -87.5774 -11.8385 -62.5306 21.1028 -87.9353 18.4962 9.02213 TIMING: 43875000 CPU: 50191.3, 0.00965484/step Wall: 50191.3, 0.00965484/step, 16.4266 hours remaining, 3945.199219 MB of memory 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 1885.5108 10559.1963 6929.1718 93.0308 -81539.6509 654.9854 0.0000 0.0000 24623.6885 -36794.0673 312.9210 -61417.7558 -36611.1824 312.8126 105.4182 115.6686 351199.7050 -9.3521 -9.5549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43875000 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: 43875500 119.887 -8.64341 -155.371 -8.64341 -262.318 -7.81384 -155.371 -7.81384 -253.957 GPRESSURE: 43875500 -23.8457 -40.3778 -130.556 6.84948 -234.555 -104.428 -144.391 118.152 -169.553 PRESSAVG: 43875500 87.4725 -34.0023 -43.5393 -34.0023 -51.1043 72.1485 -43.5393 72.1485 -2.24347 GPRESSAVG: 43875500 87.8041 -33.477 -42.442 -35.6201 -52.3807 70.6656 -43.75 72.307 -1.98396 TIMING: 43875500 CPU: 50196.2, 0.00970859/step Wall: 50196.2, 0.00970859/step, 16.5167 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43875500 1902.0835 10471.2471 6900.1040 79.6586 -81473.9467 748.6464 0.0000 0.0000 24558.4153 -36813.7918 312.0915 -61372.2071 -36629.6507 311.8093 -132.1291 -142.6511 351107.8228 11.3749 11.1465 PRESSURE: 43876000 -272.705 -163.847 -66.6516 -163.847 -24.7411 -1.87441 -66.6516 -1.87441 37.1312 GPRESSURE: 43876000 -229.231 -263.318 -138.208 -207.825 39.4043 -241.089 -52.0408 -79.3595 -38.7572 PRESSAVG: 43876000 87.9107 -47.0392 -36.0712 -47.0392 -47.8079 4.80004 -36.0712 4.80004 15.8554 GPRESSAVG: 43876000 88.9564 -49.0463 -37.1894 -46.6658 -47.3407 6.41556 -34.2765 4.75678 14.4733 TIMING: 43876000 CPU: 50201, 0.00973127/step Wall: 50201, 0.00973127/step, 16.554 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43876000 1966.2611 10457.8219 6921.2322 90.1483 -81601.5352 712.3409 0.0000 0.0000 24508.5611 -36945.1696 311.4580 -61453.7307 -36769.8627 311.9260 -86.7717 -76.1946 351204.3166 18.6527 18.6964 LDB: ============= START OF LOAD BALANCING ============== 50204.2 LDB: ============== END OF LOAD BALANCING =============== 50204.2 LDB: =============== DONE WITH MIGRATION ================ 50204.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50204.6 LDB: Largest compute 77 load 0.041996 is 12.8% of average load 0.329276 LDB: Average compute 0.012413 is 3.8% of average load 0.329276 LDB: TIME 50204.6 LOAD: AVG 0.329276 MAX 0.356127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50204.6 LOAD: AVG 0.329276 MAX 0.356127 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50204.6 LOAD: AVG 0.329276 MAX 0.348801 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50204.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50204.6 PRESSURE: 43876500 220.343 463.301 -271.065 463.301 -576.606 -13.8026 -271.065 -13.8026 18.3396 GPRESSURE: 43876500 220.945 466.356 -160.24 424.125 -435.196 20.1506 -308.836 -120.691 -67.1827 PRESSAVG: 43876500 56.9616 38.5655 -9.53329 38.5655 -64.8864 3.94052 -9.53329 3.94052 -4.00975 GPRESSAVG: 43876500 56.3113 36.7358 -8.58243 38.5701 -64.0455 4.05805 -11.6398 6.15429 -4.7702 TIMING: 43876500 CPU: 50205.9, 0.00964605/step Wall: 50205.9, 0.00964605/step, 16.4077 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43876500 1924.1204 10483.9323 6887.6005 84.2677 -81399.5454 728.0726 0.0000 0.0000 24255.0965 -37036.4554 308.2369 -61291.5518 -36856.1314 310.5972 -112.6412 -93.8112 351476.4913 -3.9782 -4.1682 PRESSURE: 43877000 -392.068 -130.315 -158.853 -130.315 -635.421 35.4215 -158.853 35.4215 410.442 GPRESSURE: 43877000 -360.883 -133.221 -101.592 -278.722 -676.831 -4.94758 -20.0878 20.8648 372.613 PRESSAVG: 43877000 52.0965 36.0979 -67.4095 36.0979 -14.5687 -4.44031 -67.4095 -4.44031 -15.4458 GPRESSAVG: 43877000 52.2562 36.4235 -66.9309 33.6937 -13.9292 -4.77902 -66.1511 -4.51207 -13.4341 TIMING: 43877000 CPU: 50210.7, 0.00963124/step Wall: 50210.7, 0.00963124/step, 16.3811 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43877000 1940.9923 10377.3133 6812.4061 95.4946 -81152.5961 430.2728 0.0000 0.0000 24410.4902 -37085.6267 310.2117 -61496.1169 -36903.8133 310.0333 -205.6823 -221.7001 352102.6695 7.3607 8.2977 PRESSURE: 43877500 -180.648 -310.768 -464.789 -310.768 -243.97 140.674 -464.789 140.674 103.529 GPRESSURE: 43877500 -140.066 -255.653 -279.654 -203.481 -256.579 89.0618 -475.181 117.556 175.6 PRESSAVG: 43877500 18.2162 -4.7262 -1.83288 -4.7262 20.9202 20.0919 -1.83288 20.0919 -26.965 GPRESSAVG: 43877500 19.0636 -4.83487 -1.41119 -2.57852 19.2132 18.0292 -2.87062 19.2676 -25.4369 TIMING: 43877500 CPU: 50215.5, 0.00970143/step Wall: 50215.5, 0.00970143/step, 16.4992 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43877500 1936.2233 10471.2606 6847.4663 89.7663 -81305.4289 617.2181 0.0000 0.0000 24503.7409 -36839.7533 311.3967 -61343.4942 -36667.0717 310.0852 -107.0297 -73.6818 350743.5729 4.0571 4.2800 LDB: ============= START OF LOAD BALANCING ============== 50219.6 LDB: ============== END OF LOAD BALANCING =============== 50219.6 LDB: =============== DONE WITH MIGRATION ================ 50219.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50220 LDB: Largest compute 2464 load 0.041053 is 12.4% of average load 0.330139 LDB: Average compute 0.012436 is 3.8% of average load 0.330139 LDB: TIME 50220 LOAD: AVG 0.330139 MAX 0.358355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50220 LOAD: AVG 0.330139 MAX 0.358355 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50220 LOAD: AVG 0.330139 MAX 0.349578 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50220 LDB: =============== DONE WITH MIGRATION ================ 50220 Info: useSync: 1 useProxySync: 0 PRESSURE: 43878000 34.4042 -142.713 -290.874 -142.713 171.026 -131.463 -290.874 -131.463 586.646 GPRESSURE: 43878000 -69.7341 18.8096 -275.595 -120.391 404.744 -242.259 -178.771 -101.185 519.704 PRESSAVG: 43878000 66.0933 -13.9195 -31.5932 -13.9195 -61.7665 29.9017 -31.5932 29.9017 13.6347 GPRESSAVG: 43878000 64.9671 -11.593 -31.7069 -15.6906 -63.4924 28.5657 -29.2877 31.2688 12.9762 TIMING: 43878000 CPU: 50220.4, 0.00969963/step Wall: 50220.4, 0.00969963/step, 16.4948 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43878000 1857.1851 10382.1906 6917.5271 84.1966 -81461.3139 677.8099 0.0000 0.0000 24591.5474 -36950.8572 312.5126 -61542.4047 -36767.6247 311.0927 264.0252 284.9046 350995.1999 5.9872 4.8170 PRESSURE: 43878500 -246.029 112.336 29.4585 112.336 6.06367 169.448 29.4585 169.448 -315.706 GPRESSURE: 43878500 -280.608 318.825 -9.59349 -83.6353 126.037 95.3539 119.842 215.37 -264.036 PRESSAVG: 43878500 -46.5549 40.4098 -70.2158 40.4098 19.235 15.5928 -70.2158 15.5928 -5.27817 GPRESSAVG: 43878500 -45.5174 38.4466 -72.2595 41.9433 18.807 15.6704 -70.3126 15.227 -5.01726 TIMING: 43878500 CPU: 50225.2, 0.00965466/step Wall: 50225.2, 0.00965466/step, 16.4169 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43878500 1959.2029 10464.0666 6869.0293 93.4172 -81192.6635 538.8326 0.0000 0.0000 24368.5120 -36899.6029 309.6782 -61268.1149 -36727.8404 310.6361 -185.2238 -139.5356 351695.8205 -10.8661 -10.5759 PRESSURE: 43879000 181.019 231.359 -145.186 231.359 -364.898 -173.725 -145.186 -173.725 -43.6241 GPRESSURE: 43879000 -34.5739 284.99 -159.591 287.391 -69.785 -224.677 -380.607 -153.392 -42.4451 PRESSAVG: 43879000 -22.2211 38.2347 -58.6765 38.2347 4.59326 26.6399 -58.6765 26.6399 7.22946 GPRESSAVG: 43879000 -22.701 37.9327 -56.6241 40.8938 5.19207 26.8921 -60.7493 26.4776 7.46978 TIMING: 43879000 CPU: 50230, 0.009679/step Wall: 50230, 0.009679/step, 16.457 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43879000 1916.0585 10526.3250 6863.7829 93.4486 -81511.9751 671.2370 0.0000 0.0000 24521.1912 -36919.9319 311.6185 -61441.1231 -36738.7014 310.8682 -75.8343 -48.9347 351161.2876 -3.4661 -3.3464 LDB: ============= START OF LOAD BALANCING ============== 50235.1 LDB: ============== END OF LOAD BALANCING =============== 50235.1 LDB: =============== DONE WITH MIGRATION ================ 50235.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50235.5 LDB: Largest compute 2464 load 0.046201 is 14.1% of average load 0.328524 LDB: Average compute 0.012408 is 3.8% of average load 0.328524 LDB: TIME 50235.5 LOAD: AVG 0.328524 MAX 0.352964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50235.5 LOAD: AVG 0.328524 MAX 0.352964 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50235.5 LOAD: AVG 0.328524 MAX 0.347058 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50235.5 LDB: =============== DONE WITH MIGRATION ================ 50235.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43879500 341.379 -130.391 177.669 -130.391 384.481 309.626 177.669 309.626 409.143 GPRESSURE: 43879500 300.236 -89.1791 151.327 -69.1298 481.561 232.255 120.911 275.55 363.372 PRESSAVG: 43879500 56.681 53.7501 4.63366 53.7501 -24.9392 74.616 4.63366 74.616 -26.6899 GPRESSAVG: 43879500 57.4181 54.8882 4.67123 52.5611 -24.2681 76.6284 5.79087 75.0382 -28.9865 TIMING: 43879500 CPU: 50234.9, 0.00964952/step Wall: 50234.9, 0.00964952/step, 16.4055 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43879500 1906.4588 10311.0753 6897.9745 80.8729 -81696.9412 880.9246 0.0000 0.0000 24654.5772 -36965.0581 313.3136 -61619.6353 -36783.0517 311.2582 378.3345 381.7232 350460.4195 1.6839 1.3878 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 371.163 299.359 -223.293 299.359 292.01 137.214 -223.293 137.214 214.719 GPRESSURE: 43880000 282.131 271.121 -95.4094 266.799 286.662 91.8229 -186.751 151.085 365.984 PRESSAVG: 43880000 4.05637 7.35346 -8.51465 7.35346 -3.83397 70.4739 -8.51465 70.4739 -1.58436 GPRESSAVG: 43880000 4.09014 7.9011 -5.8505 5.60199 -3.52454 69.0942 -7.30488 68.632 -0.907834 TIMING: 43880000 CPU: 50239.8, 0.00977969/step Wall: 50239.8, 0.00977969/step, 16.6255 hours remaining, 3945.199219 MB of memory 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 1943.5944 10384.7607 6852.8959 94.7946 -81610.3492 703.7304 0.0000 0.0000 24441.5816 -37188.9916 310.6068 -61630.5732 -37017.9953 310.4133 292.6305 311.5924 350422.9328 -0.4540 -0.1141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43880000 PRESSURE: 43880500 432.231 22.7732 317.381 22.7732 176.302 -444.205 317.381 -444.205 -229.847 GPRESSURE: 43880500 396.739 125.066 399.263 -71.53 217.635 -466.18 558.636 -254.475 -166.648 PRESSAVG: 43880500 31.4557 1.4868 -38.1505 1.4868 6.34183 46.9829 -38.1505 46.9829 47.146 GPRESSAVG: 43880500 31.5518 1.26749 -37.2483 -1.19341 5.12837 47.0393 -36.8997 50.1239 47.2324 TIMING: 43880500 CPU: 50244.6, 0.00970847/step Wall: 50244.6, 0.00970847/step, 16.5031 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43880500 1884.9044 10479.7008 6883.3919 96.4779 -81508.7499 713.9430 0.0000 0.0000 24401.3623 -37048.9696 310.0957 -61450.3320 -36877.4396 310.2154 126.2288 149.2416 349289.8095 28.3145 27.9709 LDB: ============= START OF LOAD BALANCING ============== 50250.7 LDB: ============== END OF LOAD BALANCING =============== 50250.7 LDB: =============== DONE WITH MIGRATION ================ 50250.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50251.1 LDB: Largest compute 2464 load 0.043226 is 13.1% of average load 0.329123 LDB: Average compute 0.012438 is 3.8% of average load 0.329123 LDB: TIME 50251.1 LOAD: AVG 0.329123 MAX 0.353019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50251.1 LOAD: AVG 0.329123 MAX 0.353019 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50251.1 LOAD: AVG 0.329123 MAX 0.348241 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50251.1 LDB: =============== DONE WITH MIGRATION ================ 50251.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43881000 126.832 276.509 68.8887 276.509 -217.37 -134.002 68.8887 -134.002 131.885 GPRESSURE: 43881000 -12.975 204.561 108.481 399.06 -148.157 -239.343 -86.1691 -166.953 168.934 PRESSAVG: 43881000 4.42867 33.6157 -34.0681 33.6157 4.94335 -8.15326 -34.0681 -8.15326 13.0894 GPRESSAVG: 43881000 4.739 31.6153 -32.605 34.1674 4.55882 -6.69634 -36.2827 -9.94323 12.255 TIMING: 43881000 CPU: 50249.5, 0.00972988/step Wall: 50249.5, 0.00972988/step, 16.5381 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43881000 1924.6380 10494.4795 6869.9180 85.2630 -81078.1890 416.5213 0.0000 0.0000 24324.1574 -36963.2117 309.1146 -61287.3691 -36787.1149 310.6795 13.7825 2.6007 350599.0741 7.4871 7.1843 PRESSURE: 43881500 -146.471 39.3424 -31.5522 39.3424 -96.6574 -115.126 -31.5522 -115.126 -309.866 GPRESSURE: 43881500 -173.391 -11.6383 -10.2968 -47.0375 33.4241 -89.878 -138.862 -88.3619 -285.592 PRESSAVG: 43881500 40.3001 25.044 -21.8998 25.044 1.56713 4.70591 -21.8998 4.70591 -18.1012 GPRESSAVG: 43881500 37.4282 26.132 -22.6493 25.0068 1.65037 4.08212 -21.4896 5.48539 -18.6434 TIMING: 43881500 CPU: 50254.3, 0.0097282/step Wall: 50254.3, 0.0097282/step, 16.5339 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43881500 1891.7791 10478.5163 6894.8704 86.4655 -81435.1944 538.8150 0.0000 0.0000 24578.1877 -36966.5604 312.3428 -61544.7481 -36786.6162 311.1768 -184.3313 -141.8530 350023.8161 7.9220 6.8117 PRESSURE: 43882000 92.3173 -275.156 -18.0725 -275.156 -262.147 -159.766 -18.0725 -159.766 256.961 GPRESSURE: 43882000 114.795 -216.695 -151.987 -455.07 -89.8086 -156.975 -5.50052 -61.6328 124.708 PRESSAVG: 43882000 91.1999 44.8283 -23.5678 44.8283 -43.7014 43.1114 -23.5678 43.1114 6.70459 GPRESSAVG: 43882000 92.2102 42.9087 -23.5259 46.4756 -42.4196 43.9604 -25.5339 40.1235 4.77459 TIMING: 43882000 CPU: 50259.2, 0.00962629/step Wall: 50259.2, 0.00962629/step, 16.3593 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43882000 1870.8237 10355.6593 6821.2553 92.2742 -81318.1333 521.8154 0.0000 0.0000 24435.5984 -37220.7070 310.5308 -61656.3054 -37041.3604 309.9469 29.0438 49.8981 348641.9561 18.0677 18.1884 PRESSURE: 43882500 -220.376 126.525 -114.875 126.525 -464.133 95.4403 -114.875 95.4403 -199.95 GPRESSURE: 43882500 -225.881 -16.1402 21.7007 131.918 -467.522 7.67686 -167.276 19.1644 -127.055 PRESSAVG: 43882500 8.01316 60.8954 17.0341 60.8954 14.2725 -58.5945 17.0341 -58.5945 0.138305 GPRESSAVG: 43882500 8.51186 59.0743 17.8734 60.0584 11.8634 -59.1782 17.717 -59.5031 1.74418 TIMING: 43882500 CPU: 50264, 0.00961564/step Wall: 50264, 0.00961564/step, 16.3399 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43882500 1889.8382 10451.9385 6812.4959 93.8216 -81236.2737 524.3812 0.0000 0.0000 24248.1905 -37215.6078 308.1492 -61463.7983 -37035.0071 309.2528 -294.8195 -273.4858 349946.5659 7.4747 7.3732 LDB: ============= START OF LOAD BALANCING ============== 50266.2 LDB: ============== END OF LOAD BALANCING =============== 50266.2 LDB: =============== DONE WITH MIGRATION ================ 50266.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50266.5 LDB: Largest compute 2463 load 0.045655 is 13.8% of average load 0.330430 LDB: Average compute 0.012481 is 3.8% of average load 0.330430 LDB: TIME 50266.6 LOAD: AVG 0.33043 MAX 0.356984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50266.6 LOAD: AVG 0.33043 MAX 0.356984 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50266.6 LOAD: AVG 0.33043 MAX 0.349775 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50266.6 LDB: =============== DONE WITH MIGRATION ================ 50266.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43883000 15.2567 -48.1899 56.1382 -48.1899 15.5122 110.659 56.1382 110.659 514.088 GPRESSURE: 43883000 98.5977 -53.8481 176.243 -21.4081 75.6316 278.847 -173.523 -85.9629 476.679 PRESSAVG: 43883000 3.81165 38.5409 45.76 38.5409 -73.5176 -24.4268 45.76 -24.4268 -22.9842 GPRESSAVG: 43883000 4.1487 37.7343 45.6541 39.745 -72.4409 -26.1041 45.2023 -25.0299 -22.134 TIMING: 43883000 CPU: 50268.8, 0.00965465/step Wall: 50268.8, 0.00965465/step, 16.4049 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43883000 1935.4502 10474.6767 6837.9402 89.8837 -81027.3283 560.3051 0.0000 0.0000 24257.3748 -36871.6975 308.2659 -61129.0723 -36702.2195 310.5590 181.6190 216.9694 350470.6326 -30.8967 -30.1421 PRESSURE: 43883500 -47.2752 -142.253 180.49 -142.253 96.5529 -170.602 180.49 -170.602 -229.505 GPRESSURE: 43883500 -23.9832 -8.13421 104.423 -185.184 89.7381 -223.966 174.947 -245.555 -250.892 PRESSAVG: 43883500 -5.18573 28.7158 10.7016 28.7158 13.7518 -42.709 10.7016 -42.709 -12.5494 GPRESSAVG: 43883500 -4.58051 31.8757 10.9648 27.2351 14.7402 -40.9857 11.7466 -44.2815 -13.6895 TIMING: 43883500 CPU: 50273.6, 0.00960969/step Wall: 50273.6, 0.00960969/step, 16.3271 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43883500 1899.6704 10406.5970 6884.8634 85.4340 -81491.1806 678.2873 0.0000 0.0000 24470.9622 -37065.3663 310.9802 -61536.3284 -36878.7959 311.3106 -60.0759 -61.7124 350883.6189 -1.3278 -1.1766 PRESSURE: 43884000 404.619 -54.4642 205.686 -54.4642 -343.323 126.022 205.686 126.022 163.227 GPRESSURE: 43884000 379.698 -163.764 223.646 44.5004 -282.19 103.976 162.237 195.994 163.371 PRESSAVG: 43884000 24.1915 -7.04653 18.8571 -7.04653 -58.9729 -48.0556 18.8571 -48.0556 -43.2763 GPRESSAVG: 43884000 21.9325 -5.27021 18.3146 -6.53698 -57.208 -46.1403 19.9473 -47.7487 -43.0998 TIMING: 43884000 CPU: 50278.4, 0.00963185/step Wall: 50278.4, 0.00963185/step, 16.3634 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43884000 1916.0956 10387.3574 6900.0770 89.6922 -81446.5345 623.2045 0.0000 0.0000 24362.2874 -37167.8203 309.5991 -61530.1077 -36991.2468 310.2190 74.8412 86.9594 349560.8567 -26.0192 -26.1251 LDB: ============= START OF LOAD BALANCING ============== 50281.6 LDB: ============== END OF LOAD BALANCING =============== 50281.6 LDB: =============== DONE WITH MIGRATION ================ 50281.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50282 LDB: Largest compute 2463 load 0.042631 is 12.9% of average load 0.329894 LDB: Average compute 0.012499 is 3.8% of average load 0.329894 LDB: TIME 50282 LOAD: AVG 0.329894 MAX 0.353165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50282 LOAD: AVG 0.329894 MAX 0.353165 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50282 LOAD: AVG 0.329894 MAX 0.348272 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50282 LDB: =============== DONE WITH MIGRATION ================ 50282 Info: useSync: 1 useProxySync: 0 PRESSURE: 43884500 -47.3965 283.631 15.5426 283.631 -490.964 -391.313 15.5426 -391.313 529.327 GPRESSURE: 43884500 -67.9479 146.997 29.1452 264.061 -348.872 -472.989 134.61 -518.22 473.479 PRESSAVG: 43884500 64.4769 58.3134 15.0307 58.3134 12.8167 -22.2692 15.0307 -22.2692 -5.31892 GPRESSAVG: 43884500 63.3298 56.466 15.3749 58.7251 12.9669 -22.7202 14.5295 -24.4399 -3.99353 TIMING: 43884500 CPU: 50283.3, 0.00968547/step Wall: 50283.3, 0.00968546/step, 16.4532 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43884500 1884.1460 10347.5078 6873.0750 87.1611 -81070.9156 335.4355 0.0000 0.0000 24451.6080 -37091.9822 310.7342 -61543.5902 -36912.6020 310.1573 -3.0111 18.8863 350107.5101 23.9916 24.1011 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 92.5647 -58.123 438.515 -58.123 -217.091 95.8153 438.515 95.8153 -406.085 GPRESSURE: 43885000 -5.67286 -86.0636 499.328 -13.5286 -195.051 -49.4448 436.338 79.2776 -281.525 PRESSAVG: 43885000 -12.9007 53.0163 7.13723 53.0163 5.56742 -71.1211 7.13723 -71.1211 3.46939 GPRESSAVG: 43885000 -12.0685 53.3315 5.46083 53.7781 3.93877 -74.0312 7.01421 -71.3108 3.71778 TIMING: 43885000 CPU: 50288.1, 0.00966617/step Wall: 50288.1, 0.00966617/step, 16.4191 hours remaining, 3945.199219 MB of memory 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 1896.6083 10440.8483 6905.9557 85.4770 -81470.8629 591.2276 0.0000 0.0000 24535.5529 -37015.1930 311.8010 -61550.7459 -36834.0811 310.4400 -176.8706 -160.7498 350145.1177 -1.2880 -1.4707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43885000 PRESSURE: 43885500 542.717 -94.5315 -98.9508 -94.5315 124.759 -134.321 -98.9508 -134.321 153.528 GPRESSURE: 43885500 473.101 33.0441 -152.269 -25.6453 221.569 -149.93 -107.601 32.4151 170.183 PRESSAVG: 43885500 28.9407 42.3564 -21.9668 42.3564 -6.18765 -16.9286 -21.9668 -16.9286 -11.6887 GPRESSAVG: 43885500 30.4223 42.6607 -22.6177 40.3572 -5.84912 -16.605 -21.271 -15.7636 -11.0532 TIMING: 43885500 CPU: 50292.9, 0.00963609/step Wall: 50292.9, 0.00963609/step, 16.3666 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43885500 1945.1483 10406.7741 6853.0402 94.7063 -81381.5360 606.8662 0.0000 0.0000 24449.5190 -37025.4819 310.7077 -61475.0009 -36839.2580 311.4529 273.6679 288.2841 349468.4803 3.6881 4.5067 LDB: ============= START OF LOAD BALANCING ============== 50297 LDB: ============== END OF LOAD BALANCING =============== 50297 LDB: =============== DONE WITH MIGRATION ================ 50297 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50297.4 LDB: Largest compute 2464 load 0.042007 is 12.7% of average load 0.331275 LDB: Average compute 0.012512 is 3.8% of average load 0.331275 LDB: TIME 50297.4 LOAD: AVG 0.331275 MAX 0.354249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50297.4 LOAD: AVG 0.331275 MAX 0.354249 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50297.4 LOAD: AVG 0.331275 MAX 0.350751 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50297.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50297.4 PRESSURE: 43886000 -423.674 -108.846 -72.4511 -108.846 -134.019 -282.542 -72.4511 -282.542 -344.496 GPRESSURE: 43886000 -251.097 -7.52519 -247.834 -36.2499 -156.459 -326.744 152.798 -298.676 -390.995 PRESSAVG: 43886000 7.18899 16.1675 53.5859 16.1675 -13.3647 -27.5143 53.5859 -27.5143 32.4695 GPRESSAVG: 43886000 7.86632 18.2656 52.6271 17.0049 -11.7132 -26.3926 55.1753 -25.5981 30.9372 TIMING: 43886000 CPU: 50297.8, 0.00971719/step Wall: 50297.8, 0.00971719/step, 16.503 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43886000 1958.8277 10546.6686 6859.7772 87.8757 -81049.9100 408.7735 0.0000 0.0000 24529.5199 -36658.4673 311.7243 -61187.9871 -36494.7666 311.3533 -300.7299 -266.1837 351091.0679 8.7646 9.0301 PRESSURE: 43886500 358.348 168.034 -202.663 168.034 777.307 329.655 -202.663 329.655 325.865 GPRESSURE: 43886500 385.776 134.474 -425.792 288.607 779.351 223.624 -275.116 508.829 342.276 PRESSAVG: 43886500 32.1224 7.27249 36.7799 7.27249 -32.9253 -6.1223 36.7799 -6.1223 14.9602 GPRESSAVG: 43886500 30.8829 5.95641 37.2261 7.21616 -33.1215 -7.81804 36.2218 -4.48021 14.9655 TIMING: 43886500 CPU: 50302.6, 0.00961517/step Wall: 50302.6, 0.00961517/step, 16.3284 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43886500 1862.2456 10552.0070 6889.7503 97.1340 -81233.1715 515.3765 0.0000 0.0000 24549.3696 -36767.2885 311.9766 -61316.6581 -36587.3291 311.4203 487.1732 502.4677 349425.1789 4.7191 4.2423 PRESSURE: 43887000 71.8397 -110.874 -28.6689 -110.874 9.03145 292.041 -28.6689 292.041 129.133 GPRESSURE: 43887000 56.3634 -30.8566 -114.303 -37.0881 105.738 289.256 -143.099 218.674 108.427 PRESSAVG: 43887000 15.3021 38.8747 62.8346 38.8747 24.7705 -20.4629 62.8346 -20.4629 -5.14311 GPRESSAVG: 43887000 16.1324 40.6614 63.5153 38.0934 23.078 -20.6499 64.4307 -20.9523 -5.80159 TIMING: 43887000 CPU: 50307.5, 0.00975728/step Wall: 50307.5, 0.00975728/step, 16.5684 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43887000 1866.6002 10418.2155 6799.6555 89.5183 -81419.1421 588.8947 0.0000 0.0000 24498.7444 -37157.5135 311.3332 -61656.2579 -36981.7727 311.8034 70.0013 90.1760 349952.3117 11.6432 11.1362 LDB: ============= START OF LOAD BALANCING ============== 50312.6 LDB: ============== END OF LOAD BALANCING =============== 50312.6 LDB: =============== DONE WITH MIGRATION ================ 50312.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50312.9 LDB: Largest compute 2464 load 0.041704 is 12.6% of average load 0.330058 LDB: Average compute 0.012498 is 3.8% of average load 0.330058 LDB: TIME 50312.9 LOAD: AVG 0.330058 MAX 0.36357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50313 LOAD: AVG 0.330058 MAX 0.36357 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50313 LOAD: AVG 0.330058 MAX 0.349572 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50313 LDB: =============== DONE WITH MIGRATION ================ 50313 Info: useSync: 1 useProxySync: 0 PRESSURE: 43887500 317.573 -162.024 35.6714 -162.024 412.231 -80.542 35.6714 -80.542 415.005 GPRESSURE: 43887500 339.393 -91.5591 149.568 -137.486 443.929 -74.8539 98.8724 60.703 483.303 PRESSAVG: 43887500 1.45285 36.5804 18.3213 36.5804 26.2982 6.08832 18.3213 6.08832 -7.00137 GPRESSAVG: 43887500 1.28717 37.2366 18.3399 37.8515 25.5909 6.99564 17.5057 5.89338 -6.14281 TIMING: 43887500 CPU: 50312.3, 0.00976287/step Wall: 50312.3, 0.00976287/step, 16.5765 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43887500 1898.0444 10426.4969 6793.8002 94.5375 -81612.7532 678.1868 0.0000 0.0000 24597.7104 -37123.9770 312.5909 -61721.6874 -36940.3170 310.6640 381.6032 422.2083 347763.2402 6.9166 6.9118 PRESSURE: 43888000 121.735 176.149 -207.872 176.149 372.9 -23.2526 -207.872 -23.2526 1045.26 GPRESSURE: 43888000 303.144 198.289 -226.259 80.8021 421.861 -247.387 -54.8133 19.6744 870.02 PRESSAVG: 43888000 14.0557 40.7852 -33.9223 40.7852 -23.4664 1.65098 -33.9223 1.65098 0.992194 GPRESSAVG: 43888000 14.1973 40.9416 -34.6662 40.8257 -22.7603 1.9169 -33.4431 -1.60314 -0.507113 TIMING: 43888000 CPU: 50317.2, 0.00975659/step Wall: 50317.2, 0.00975659/step, 16.5645 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43888000 1855.5907 10357.5816 6831.4527 87.8910 -81576.0426 780.0371 0.0000 0.0000 24477.3486 -37186.1409 311.0613 -61663.4894 -36999.7048 310.6419 513.2974 531.6751 349008.9740 -2.8062 -3.0233 PRESSURE: 43888500 -123.396 138.107 234.421 138.107 139.029 -564.504 234.421 -564.504 48.6299 GPRESSURE: 43888500 69.9282 133.021 127.666 226.395 -45.7182 -353.082 154.623 -773.752 96.4817 PRESSAVG: 43888500 -6.51289 43.6902 -7.08921 43.6902 -6.35843 -0.16802 -7.08921 -0.16802 1.8266 GPRESSAVG: 43888500 -6.05344 44.5021 -5.03612 41.7889 -6.80899 -1.40279 -8.3487 0.638752 2.82779 TIMING: 43888500 CPU: 50322.1, 0.00971797/step Wall: 50322.1, 0.00971797/step, 16.4976 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43888500 1870.9043 10333.0661 6837.6457 96.2005 -81388.6711 588.2272 0.0000 0.0000 24553.1772 -37109.4500 312.0250 -61662.6272 -36926.7888 310.0155 21.4207 40.2306 350161.6911 -3.6816 -3.3449 LDB: ============= START OF LOAD BALANCING ============== 50328.2 LDB: ============== END OF LOAD BALANCING =============== 50328.2 LDB: =============== DONE WITH MIGRATION ================ 50328.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50328.5 LDB: Largest compute 2652 load 0.041690 is 12.6% of average load 0.330136 LDB: Average compute 0.012467 is 3.8% of average load 0.330136 LDB: TIME 50328.5 LOAD: AVG 0.330136 MAX 0.357571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50328.6 LOAD: AVG 0.330136 MAX 0.357571 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50328.6 LOAD: AVG 0.330136 MAX 0.349269 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50328.6 LDB: =============== DONE WITH MIGRATION ================ 50328.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43889000 38.2915 1.5178 -192.103 1.5178 29.5601 -153.148 -192.103 -153.148 -509.999 GPRESSURE: 43889000 86.2835 32.1656 -114.864 -2.4171 -21.9467 -256.623 -198.524 -161.911 -453.809 PRESSAVG: 43889000 -53.4112 62.1162 -67.8825 62.1162 -4.86392 -30.977 -67.8825 -30.977 15.2676 GPRESSAVG: 43889000 -53.3038 61.4119 -67.4657 64.4046 -4.77183 -31.7759 -64.886 -31.7199 17.3301 TIMING: 43889000 CPU: 50327, 0.00976369/step Wall: 50327, 0.00976369/step, 16.5739 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43889000 1929.9370 10489.2655 6790.6993 96.6209 -81363.8058 621.6507 0.0000 0.0000 24246.9737 -37188.6586 308.1337 -61435.6323 -37016.9570 309.8569 -147.3826 -129.8241 351118.4782 -14.3358 -13.5819 PRESSURE: 43889500 -340.584 247.395 349.822 247.395 -647.698 -60.5416 349.822 -60.5416 -47.4898 GPRESSURE: 43889500 -302.203 314.195 325.211 87.5589 -670.793 -0.249255 371.752 -54.1854 -82.9095 PRESSAVG: 43889500 -42.1756 -20.568 4.46264 -20.568 30.2622 -3.04446 4.46264 -3.04446 39.0971 GPRESSAVG: 43889500 -42.9844 -21.7006 3.89783 -21.03 29.6768 -2.80871 5.54087 -2.48014 39.7586 TIMING: 43889500 CPU: 50331.8, 0.00972139/step Wall: 50331.8, 0.00972139/step, 16.5007 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43889500 1936.7928 10587.0308 6844.2602 82.2555 -81333.2034 421.6306 0.0000 0.0000 24470.4888 -36990.7446 310.9742 -61461.2334 -36815.7937 310.1667 -345.2572 -351.9684 351154.9145 9.0612 8.8170 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 -874.839 191.42 -156.469 191.42 -238.065 -102.475 -156.469 -102.475 -485.445 GPRESSURE: 43890000 -780.893 79.4298 -148.88 251.941 -263.914 -127.045 -134.008 -162.001 -515.286 PRESSAVG: 43890000 34.4336 -1.81126 -44.1648 -1.81125 -53.1355 -8.78941 -44.1648 -8.78941 -23.439 GPRESSAVG: 43890000 34.2058 -2.54754 -42.965 -1.37281 -53.9046 -9.52706 -43.4001 -8.00143 -24.9045 TIMING: 43890000 CPU: 50336.7, 0.00970012/step Wall: 50336.7, 0.00970012/step, 16.4633 hours remaining, 3945.199219 MB of memory 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 1928.6237 10532.6462 6807.2878 78.2675 -81152.5166 425.8944 0.0000 0.0000 24409.0060 -36970.7910 310.1928 -61379.7970 -36801.0425 310.8727 -532.7833 -520.0307 351158.5422 -14.0470 -14.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43890000 PRESSURE: 43890500 -40.1449 126.047 67.9566 126.047 -26.8832 396.727 67.9566 396.727 -454.707 GPRESSURE: 43890500 -51.1259 2.14907 51.2056 249.073 57.1172 397.496 153.887 290.345 -540.176 PRESSAVG: 43890500 46.2854 37.2799 45.5864 37.2799 -45.3804 -59.4591 45.5864 -59.4591 -9.01956 GPRESSAVG: 43890500 46.0371 38.6517 45.8499 37.7383 -47.8384 -61.6415 46.9366 -59.6981 -9.01862 TIMING: 43890500 CPU: 50341.5, 0.00967883/step Wall: 50341.5, 0.00967883/step, 16.4258 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43890500 1863.0931 10487.4036 6809.9801 83.1919 -81215.4020 578.2606 0.0000 0.0000 24343.5068 -37049.9660 309.3605 -61393.4728 -36882.0284 310.8057 -173.9118 -178.0616 350246.0553 -2.7049 -3.6067 LDB: ============= START OF LOAD BALANCING ============== 50343.7 LDB: ============== END OF LOAD BALANCING =============== 50343.7 LDB: =============== DONE WITH MIGRATION ================ 50343.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50344.1 LDB: Largest compute 2463 load 0.043463 is 13.1% of average load 0.330542 LDB: Average compute 0.012451 is 3.8% of average load 0.330542 LDB: TIME 50344.1 LOAD: AVG 0.330542 MAX 0.356771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50344.1 LOAD: AVG 0.330542 MAX 0.356771 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50344.1 LOAD: AVG 0.330542 MAX 0.350181 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50344.1 LDB: =============== DONE WITH MIGRATION ================ 50344.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43891000 58.2129 0.687856 388.044 0.687856 -50.1909 -211.923 388.044 -211.923 -407.141 GPRESSURE: 43891000 53.737 -97.6061 487.681 125.539 -175.247 -257.176 385.495 -86.676 -268.795 PRESSAVG: 43891000 117.417 15.9944 30.8787 15.9944 -60.1871 4.9348 30.8787 4.9348 8.11204 GPRESSAVG: 43891000 117.452 17.0271 29.9941 15.9713 -62.3614 4.77889 30.4405 4.95305 6.68287 TIMING: 43891000 CPU: 50346.3, 0.00966098/step Wall: 50346.3, 0.00966098/step, 16.3941 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43891000 1922.0211 10394.1268 6822.1020 94.0638 -81320.4500 533.0770 0.0000 0.0000 24587.1951 -36967.8641 312.4573 -61555.0592 -36786.5517 310.5704 -133.0395 -130.1014 350704.9079 21.7805 20.5912 PRESSURE: 43891500 663.017 62.8608 169.223 62.8608 335.614 -221.951 169.223 -221.951 337.27 GPRESSURE: 43891500 877.751 25.8202 286.55 193.719 239.775 -308.247 -190.375 -19.1917 263.042 PRESSAVG: 43891500 80.7198 76.7309 10.4727 76.7309 -96.6229 -19.7142 10.4727 -19.7142 -4.86391 GPRESSAVG: 43891500 80.6376 74.8322 11.3291 77.5963 -94.5178 -21.5579 10.8289 -19.803 -6.67955 TIMING: 43891500 CPU: 50351.2, 0.00972071/step Wall: 50351.2, 0.00972071/step, 16.4942 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43891500 1903.8764 10544.5393 6835.8432 88.3084 -81718.9705 960.4778 0.0000 0.0000 24626.7564 -36759.1691 312.9600 -61385.9255 -36576.4633 311.3739 445.3006 460.1895 349138.1872 -6.9223 -6.8533 PRESSURE: 43892000 114.989 61.9576 -138.062 61.9576 -226.068 39.3512 -138.062 39.3512 -74.7182 GPRESSURE: 43892000 71.0804 231.868 -255.876 58.502 -48.0181 55.7203 -29.6097 5.54582 -122.889 PRESSAVG: 43892000 79.6527 82.451 -3.57192 82.451 -44.1466 -69.7286 -3.57192 -69.7286 23.6155 GPRESSAVG: 43892000 79.7583 83.1104 -3.83572 82.7962 -44.1764 -68.532 -3.21141 -67.649 23.9291 TIMING: 43892000 CPU: 50356, 0.00968458/step Wall: 50356, 0.00968458/step, 16.4315 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43892000 1927.2821 10491.2771 6855.0929 96.6643 -81529.0161 544.4162 0.0000 0.0000 24754.4712 -36859.8123 314.5830 -61614.2835 -36673.5802 313.1389 -61.9323 -33.2754 350620.0354 19.7072 19.8370 LDB: ============= START OF LOAD BALANCING ============== 50359.2 LDB: ============== END OF LOAD BALANCING =============== 50359.2 LDB: =============== DONE WITH MIGRATION ================ 50359.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50359.6 LDB: Largest compute 78 load 0.045738 is 13.9% of average load 0.329287 LDB: Average compute 0.012446 is 3.8% of average load 0.329287 LDB: TIME 50359.6 LOAD: AVG 0.329287 MAX 0.356664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50359.6 LOAD: AVG 0.329287 MAX 0.356664 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50359.6 LOAD: AVG 0.329287 MAX 0.348765 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50359.6 LDB: =============== DONE WITH MIGRATION ================ 50359.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43892500 -236.371 264.169 -141.827 264.169 -149.063 -76.1835 -141.827 -76.1835 2.74272 GPRESSURE: 43892500 -141.453 390.991 -84.2337 255.865 -124.121 64.7326 -125.166 -254.934 -69.5056 PRESSAVG: 43892500 -4.69467 39.5638 0.510177 39.5638 -4.4016 -6.98038 0.510177 -6.98038 0.184747 GPRESSAVG: 43892500 -5.35657 39.9616 -1.94472 37.2874 -5.23881 -7.29467 0.942456 -6.67325 0.434954 TIMING: 43892500 CPU: 50360.9, 0.00966485/step Wall: 50360.9, 0.00966484/step, 16.3967 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43892500 1844.8048 10482.7873 6880.1000 95.4689 -81282.3414 503.7899 0.0000 0.0000 24473.8705 -37001.5201 311.0171 -61475.3905 -36824.9102 312.4057 -127.5639 -111.6931 350057.0161 -2.9705 -3.3868 PRESSURE: 43893000 -550.609 -327.461 273.239 -327.461 -75.7769 279.673 273.239 279.673 67.7656 GPRESSURE: 43893000 -409.982 -215.652 121.181 -70.4821 14.4593 87.9996 170.436 88.9285 -84.773 PRESSAVG: 43893000 -7.3729 10.2521 -12.031 10.2521 -39.7326 -14.188 -12.031 -14.188 -5.0731 GPRESSAVG: 43893000 -8.38038 11.6471 -9.54333 10.5384 -39.0386 -15.3931 -13.0526 -13.1806 -4.6396 TIMING: 43893000 CPU: 50365.7, 0.00965557/step Wall: 50365.7, 0.00965557/step, 16.3796 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43893000 1947.1041 10423.7368 6888.0513 78.8879 -81592.6479 676.3169 0.0000 0.0000 24380.8912 -37197.6598 309.8355 -61578.5509 -37024.9846 310.3676 -186.2069 -160.0987 351117.5456 -17.3929 -17.3529 PRESSURE: 43893500 -119.321 101.071 -180.495 101.071 -12.3773 -12.554 -180.495 -12.554 -222.927 GPRESSURE: 43893500 -193.037 73.7329 8.8204 134.253 41.7784 -59.0265 -196.114 -62.1149 -144.951 PRESSAVG: 43893500 72.7283 20.4232 4.83964 20.4232 -59.7611 28.0578 4.83964 28.0578 -0.293308 GPRESSAVG: 43893500 72.5754 21.7628 3.71456 19.3961 -58.9091 29.2316 3.77365 27.7213 -0.288153 TIMING: 43893500 CPU: 50370.5, 0.0096466/step Wall: 50370.5, 0.00964661/step, 16.3631 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43893500 1892.3995 10462.8189 6862.6691 80.2622 -81678.6263 641.2694 0.0000 0.0000 24461.9549 -37277.2521 310.8657 -61739.2071 -37108.0063 308.9027 -118.2085 -98.7365 350733.2265 4.2246 4.4594 LDB: ============= START OF LOAD BALANCING ============== 50374.6 LDB: ============== END OF LOAD BALANCING =============== 50374.6 LDB: =============== DONE WITH MIGRATION ================ 50374.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50375 LDB: Largest compute 2463 load 0.045545 is 13.9% of average load 0.327481 LDB: Average compute 0.012410 is 3.8% of average load 0.327481 LDB: TIME 50375 LOAD: AVG 0.327481 MAX 0.355221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50375 LOAD: AVG 0.327481 MAX 0.355221 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50375 LOAD: AVG 0.327481 MAX 0.3465 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50375 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50375 PRESSURE: 43894000 106.133 -169.182 -38.8296 -169.182 -53.4614 295.63 -38.8296 295.63 450.339 GPRESSURE: 43894000 183.909 50.4403 -23.0408 -198.647 -81.18 139.02 -105.009 340.119 516.014 PRESSAVG: 43894000 57.1994 -12.2912 62.6582 -12.2912 -28.8984 -9.48153 62.6582 -9.48153 -2.37698 GPRESSAVG: 43894000 58.4043 -11.2582 59.9835 -12.5604 -30.6408 -8.94935 64.1796 -9.8953 -2.36387 TIMING: 43894000 CPU: 50375.3, 0.00965465/step Wall: 50375.3, 0.00965465/step, 16.3754 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43894000 1878.0927 10415.8723 6824.9711 100.5934 -81805.9875 756.5761 0.0000 0.0000 24341.3604 -37488.5214 309.3332 -61829.8818 -37321.5418 309.1778 167.6703 206.2474 350035.4678 8.6414 8.4665 PRESSURE: 43894500 -278.294 320.521 -179.549 320.521 -715.423 -295.297 -179.549 -295.297 139.379 GPRESSURE: 43894500 -207.082 203.05 -33.2645 326.751 -639.677 -315.602 -358.291 -400.599 43.4814 PRESSAVG: 43894500 46.4665 53.7524 17.5096 53.7524 -66.2662 -37.9602 17.5096 -37.9602 -3.46829 GPRESSAVG: 43894500 45.8848 52.2615 16.1855 52.3981 -66.7136 -38.2473 16.5928 -35.2864 -3.29656 TIMING: 43894500 CPU: 50380.1, 0.00959997/step Wall: 50380.1, 0.00959997/step, 16.2813 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43894500 1892.7000 10364.8568 6816.0696 84.0529 -81542.0386 689.0058 0.0000 0.0000 24474.1947 -37221.1588 311.0213 -61695.3535 -37042.3346 309.1803 -284.7793 -267.7591 350577.1071 -7.7560 -8.0418 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 -148.585 -145.899 179.413 -145.899 -586.591 -108.144 179.413 -108.144 -107.362 GPRESSURE: 43895000 -196.477 -167.734 133.518 -201.18 -478.777 -98.2908 163.879 -17.4526 -110.459 PRESSAVG: 43895000 86.5365 4.63792 48.2315 4.63792 -71.4051 -36.4345 48.2315 -36.4345 -22.9789 GPRESSAVG: 43895000 86.0714 6.95257 49.2108 4.17182 -70.5711 -36.0052 51.8794 -34.3855 -23.8632 TIMING: 43895000 CPU: 50385, 0.00967271/step Wall: 50385, 0.00967271/step, 16.4033 hours remaining, 3945.199219 MB of memory 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 1929.2310 10567.8488 6850.2021 82.4599 -81374.9496 483.7300 0.0000 0.0000 24397.1989 -37064.2791 310.0428 -61461.4779 -36891.8438 310.0723 -280.8460 -261.9045 352883.0386 -2.6158 -2.7877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43895000 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 78 load 0.046261 is 14.1% of average load 0.328093 LDB: Average compute 0.012432 is 3.8% of average load 0.328093 LDB: TIME 50390.4 LOAD: AVG 0.328093 MAX 0.356765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50390.4 LOAD: AVG 0.328093 MAX 0.356765 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50390.4 LOAD: AVG 0.328093 MAX 0.347545 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50390.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50390.4 PRESSURE: 43895500 -68.6767 97.2104 306.63 97.2104 381.929 -364.284 306.63 -364.284 -27.9247 GPRESSURE: 43895500 -47.7115 124.599 262.061 233.162 394.646 -443.852 311.647 -34.43 -41.5773 PRESSAVG: 43895500 -11.2589 -17.7496 -4.28863 -17.7496 -40.4784 -28.3929 -4.28863 -28.3929 22.6883 GPRESSAVG: 43895500 -11.1635 -17.1538 -3.88404 -18.1147 -39.1512 -29.9655 -3.53968 -29.1022 21.9337 TIMING: 43895500 CPU: 50389.8, 0.00961123/step Wall: 50389.8, 0.00961123/step, 16.2977 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43895500 1893.4539 10543.5486 6882.5733 94.3732 -81611.4997 624.0510 0.0000 0.0000 24149.2686 -37424.2311 306.8920 -61573.4997 -37249.2274 309.1997 95.1092 101.7857 350731.8356 -9.6830 -9.4603 PRESSURE: 43896000 488.458 -85.3307 -45.2842 -85.3307 -181.477 124.395 -45.2842 124.395 211.841 GPRESSURE: 43896000 500.94 -59.7372 -220.647 30.1536 -149.249 170.304 -105.773 83.592 239.552 PRESSAVG: 43896000 35.7983 -21.5248 35.5879 -21.5248 -15.7413 33.239 35.5879 33.239 14.2822 GPRESSAVG: 43896000 35.1747 -22.6494 34.6281 -21.0243 -15.5843 35.1805 34.2208 31.3103 14.6815 TIMING: 43896000 CPU: 50394.6, 0.00963088/step Wall: 50394.6, 0.00963088/step, 16.3297 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43896000 1867.5964 10347.0129 6856.4137 83.0590 -81346.3401 617.4794 0.0000 0.0000 24322.6182 -37252.1605 309.0950 -61574.7787 -37077.4461 309.7061 172.9407 197.0814 351652.7561 11.4464 11.4240 PRESSURE: 43896500 -330.529 -169.393 358.053 -169.393 -452.136 86.571 358.053 86.571 -421.763 GPRESSURE: 43896500 -174.533 -274.486 319.624 -33.5287 -489.814 101.313 205.543 -77.4767 -404.055 PRESSAVG: 43896500 24.4735 12.0914 17.1154 12.0914 -4.62251 1.50198 17.1154 1.50198 31.0065 GPRESSAVG: 43896500 26.3675 11.0951 15.4851 13.8578 -3.15521 -0.377566 17.6959 0.696912 29.8804 TIMING: 43896500 CPU: 50399.4, 0.00967203/step Wall: 50399.4, 0.00967203/step, 16.3981 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43896500 1921.2658 10459.7158 6835.4536 88.9091 -81468.6254 571.9259 0.0000 0.0000 24444.3111 -37147.0441 310.6415 -61591.3552 -36964.6224 308.9660 -401.4760 -356.1339 351409.8404 16.9525 17.6976 LDB: ============= START OF LOAD BALANCING ============== 50405.5 LDB: ============== END OF LOAD BALANCING =============== 50405.5 LDB: =============== DONE WITH MIGRATION ================ 50405.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50405.9 LDB: Largest compute 2463 load 0.043540 is 13.2% of average load 0.329396 LDB: Average compute 0.012454 is 3.8% of average load 0.329396 LDB: TIME 50405.9 LOAD: AVG 0.329396 MAX 0.354009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50405.9 LOAD: AVG 0.329396 MAX 0.354009 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50405.9 LOAD: AVG 0.329396 MAX 0.348785 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50405.9 LDB: =============== DONE WITH MIGRATION ================ 50405.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43897000 115.121 -20.3315 -101.782 -20.3315 82.7354 -251.696 -101.782 -251.696 49.7979 GPRESSURE: 43897000 -9.40366 -66.7682 -129.062 -45.147 194.27 -219.099 -55.6385 -144.288 100.613 PRESSAVG: 43897000 -20.2031 14.3261 13.4178 14.3261 -61.0864 -22.7804 13.4178 -22.7804 -28.0744 GPRESSAVG: 43897000 -19.1027 15.0302 14.3086 14.6395 -59.8872 -21.3693 12.9565 -20.4482 -25.7812 TIMING: 43897000 CPU: 50404.3, 0.00967965/step Wall: 50404.3, 0.00967965/step, 16.4097 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43897000 1887.6157 10420.5307 6829.0001 83.0764 -81632.9994 780.4242 0.0000 0.0000 24325.2270 -37307.1253 309.1282 -61632.3523 -37125.5754 309.7772 82.5515 95.1599 349419.8926 -36.4546 -34.9237 PRESSURE: 43897500 -21.0142 151.938 -201.007 151.938 -216.534 106.627 -201.007 106.627 -36.7475 GPRESSURE: 43897500 27.7832 21.835 -203.595 267.761 -134.942 102.381 -86.5314 69.3159 -108.248 PRESSAVG: 43897500 -13.8819 56.7911 26.1786 56.7911 31.5175 1.97072 26.1786 1.97072 -5.79196 GPRESSAVG: 43897500 -13.9337 57.8213 25.5506 54.285 30.9923 2.71037 25.0877 1.64536 -7.59483 TIMING: 43897500 CPU: 50409.1, 0.00959367/step Wall: 50409.1, 0.00959367/step, 16.2626 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43897500 1925.0217 10407.6610 6841.9767 85.2469 -81493.6519 635.1242 0.0000 0.0000 24262.0551 -37336.5663 308.3254 -61598.6214 -37152.7822 308.8904 -91.4318 -71.8022 351021.4323 3.9479 3.1546 PRESSURE: 43898000 194.132 92.4612 -692.321 92.4612 228.98 125.106 -692.321 125.106 476.05 GPRESSURE: 43898000 70.899 275.885 -704.534 -176.07 211.269 29.3404 -724.97 236.595 619.252 PRESSAVG: 43898000 29.6976 54.8366 30.4991 54.8366 -36.0642 59.9237 30.4991 59.9237 18.8341 GPRESSAVG: 43898000 29.6778 54.4728 29.9115 53.9412 -35.2481 58.2057 30.6622 61.8928 18.1709 TIMING: 43898000 CPU: 50413.9, 0.00970095/step Wall: 50413.9, 0.00970095/step, 16.4431 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43898000 1902.4969 10405.1792 6858.8416 99.4277 -81692.2869 778.3126 0.0000 0.0000 24270.2913 -37377.7375 308.4300 -61648.0288 -37202.7534 309.0088 299.7204 300.4732 351402.9119 4.1558 4.2002 PRESSURE: 43898500 643.787 -257.217 -137.429 -257.217 26.2457 -165.143 -137.429 -165.143 374.104 GPRESSURE: 43898500 622.467 -338.177 -227.055 -248.583 45.2251 -185.123 53.3394 -122.517 475.654 PRESSAVG: 43898500 47.5072 55.2538 -7.36926 55.2538 -57.6144 52.1475 -7.36926 52.1475 22.7956 GPRESSAVG: 43898500 49.3528 54.5689 -9.04121 55.6721 -57.6138 53.0039 -7.52289 52.1764 22.2264 TIMING: 43898500 CPU: 50418.8, 0.00966861/step Wall: 50418.8, 0.00966861/step, 16.387 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43898500 1913.6137 10476.7114 6812.7768 85.4485 -81691.9912 740.5325 0.0000 0.0000 24506.4814 -37156.4270 311.4316 -61662.9084 -36985.3280 309.8814 348.0457 381.1154 348982.8211 4.2295 4.6551 LDB: ============= START OF LOAD BALANCING ============== 50421 LDB: ============== END OF LOAD BALANCING =============== 50421 LDB: =============== DONE WITH MIGRATION ================ 50421 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50421.3 LDB: Largest compute 78 load 0.045547 is 13.8% of average load 0.330762 LDB: Average compute 0.012479 is 3.8% of average load 0.330762 LDB: TIME 50421.3 LOAD: AVG 0.330762 MAX 0.355991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50421.3 LOAD: AVG 0.330762 MAX 0.355991 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50421.3 LOAD: AVG 0.330762 MAX 0.350148 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50421.3 LDB: =============== DONE WITH MIGRATION ================ 50421.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43899000 -313.225 -114.163 -19.8592 -114.163 -521.317 -205.413 -19.8592 -205.413 386.243 GPRESSURE: 43899000 -188.254 -93.9623 -165.206 -75.2357 -520.44 -142.067 262.613 -201.378 283.555 PRESSAVG: 43899000 74.6839 -32.598 -20.639 -32.598 -82.2634 -40.8576 -20.639 -40.8576 -6.6938 GPRESSAVG: 43899000 74.4664 -31.9038 -18.6809 -35.4114 -80.1159 -39.1518 -18.5175 -40.8305 -5.95752 TIMING: 43899000 CPU: 50423.6, 0.00967451/step Wall: 50423.6, 0.00967451/step, 16.3956 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43899000 1969.7991 10446.7947 6893.6382 93.4771 -81253.4957 528.5663 0.0000 0.0000 24550.9652 -36770.2551 311.9969 -61321.2203 -36596.1524 310.5102 -149.4328 -141.7131 351429.3555 -4.7578 -3.8690 PRESSURE: 43899500 -618.296 -249.391 112.181 -249.391 -124.621 -58.3773 112.181 -58.3773 -7.64795 GPRESSURE: 43899500 -640.063 -256.855 199.584 -114.832 -112.485 28.6335 -15.9637 -46.1354 82.8706 PRESSAVG: 43899500 61.6184 39.1702 15.3939 39.1702 -45.7949 32.3576 15.3939 32.3576 9.04736 GPRESSAVG: 43899500 62.5121 39.8808 14.1917 38.1384 -46.6745 32.7928 16.1648 31.1159 10.5436 TIMING: 43899500 CPU: 50428.5, 0.00970972/step Wall: 50428.5, 0.00970972/step, 16.4539 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43899500 1928.6164 10543.6461 6885.6246 85.6064 -81411.2863 465.0613 0.0000 0.0000 24409.7053 -37093.0263 310.2017 -61502.7316 -36920.0363 312.4857 -250.1884 -223.2257 349686.5261 8.2903 8.7937 PRESSURE: 43900000 -193.856 -69.7121 212.604 -69.7121 350.176 -149.26 212.604 -149.26 500.038 GPRESSURE: 43900000 -82.3128 -119.101 35.2064 15.4826 318.64 -72.0971 16.5922 -273.63 409.843 PRESSAVG: 43900000 29.3879 27.1032 -34.9945 27.1031 -11.587 -79.052 -34.9945 -79.052 23.7582 GPRESSAVG: 43900000 29.2179 28.7387 -35.5122 25.8212 -11.4583 -80.2863 -34.717 -78.5248 22.9292 TIMING: 43900000 CPU: 50433.3, 0.00966896/step Wall: 50433.3, 0.00966896/step, 16.3835 hours remaining, 3945.199219 MB of memory 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 1924.1514 10507.1602 6792.8774 78.7598 -81321.1697 678.3992 0.0000 0.0000 24497.7213 -36842.1004 311.3202 -61339.8217 -36662.6986 310.6002 218.7862 215.3899 349959.6454 13.8530 13.5629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43900000 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 LDB: ============= START OF LOAD BALANCING ============== 50436.5 LDB: ============== END OF LOAD BALANCING =============== 50436.5 LDB: =============== DONE WITH MIGRATION ================ 50436.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50436.8 LDB: Largest compute 77 load 0.043619 is 13.2% of average load 0.330710 LDB: Average compute 0.012494 is 3.8% of average load 0.330710 LDB: TIME 50436.8 LOAD: AVG 0.33071 MAX 0.356158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50436.8 LOAD: AVG 0.33071 MAX 0.356158 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50436.9 LOAD: AVG 0.33071 MAX 0.350327 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50436.9 LDB: =============== DONE WITH MIGRATION ================ 50436.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43900500 422.763 105.559 -119.337 105.559 117.55 -214.174 -119.337 -214.174 -21.4701 GPRESSURE: 43900500 337.528 2.5603 -122.119 203.611 166.585 -222.299 -270.168 -137.305 38.5403 PRESSAVG: 43900500 3.61908 -44.7314 -54.4258 -44.7314 -6.47514 -28.8962 -54.4258 -28.8962 8.65003 GPRESSAVG: 43900500 4.04391 -44.9921 -54.3415 -46.7861 -8.51518 -27.9125 -54.882 -27.2668 10.5353 TIMING: 43900500 CPU: 50438.1, 0.00969699/step Wall: 50438.1, 0.00969699/step, 16.4297 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43900500 1943.1977 10473.7639 6843.3014 83.0721 -81508.1605 616.7380 0.0000 0.0000 24391.6068 -37156.4805 309.9717 -61548.0873 -36989.4185 311.2561 172.9476 180.8843 348383.6698 1.9313 2.0214 PRESSURE: 43901000 46.3744 -44.6663 -149.409 -44.6663 -140.963 116.694 -149.409 116.694 253.29 GPRESSURE: 43901000 33.2136 -128.621 -155.446 -81.988 -42.7403 179.705 -231.102 262.287 307.195 PRESSAVG: 43901000 -73.725 -4.25376 24.2945 -4.25376 45.9514 8.48162 24.2945 8.48162 -9.07603 GPRESSAVG: 43901000 -71.3685 -2.52178 25.026 -3.6025 44.8074 8.74719 25.3248 8.65401 -8.92306 TIMING: 43901000 CPU: 50443, 0.00969034/step Wall: 50443, 0.00969034/step, 16.4171 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43901000 1924.0422 10486.0449 6863.2438 89.4753 -81729.8961 758.2071 0.0000 0.0000 24536.0177 -37072.8651 311.8069 -61608.8828 -36894.7001 309.6600 52.9007 99.2227 349230.1482 -12.2832 -11.8280 PRESSURE: 43901500 -528.481 170.726 -209.67 170.726 -48.0422 30.7851 -209.67 30.7851 -222.111 GPRESSURE: 43901500 -353.463 5.25733 -211.441 102.876 -13.9056 -62.0841 -123.721 -125.76 -365.115 PRESSAVG: 43901500 -14.2606 -48.1779 -3.64126 -48.1779 56.5223 27.4128 -3.64126 27.4128 5.88293 GPRESSAVG: 43901500 -14.6963 -47.73 -5.3384 -49.4967 54.927 25.0927 -2.07571 28.6288 5.70315 TIMING: 43901500 CPU: 50447.8, 0.00962992/step Wall: 50447.8, 0.00962992/step, 16.3134 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43901500 1890.2176 10551.8733 6811.2539 88.0879 -81315.2730 428.3661 0.0000 0.0000 24487.4592 -37058.0150 311.1898 -61545.4741 -36883.9925 310.3112 -266.2113 -244.1613 349500.6619 16.0482 15.3113 LDB: ============= START OF LOAD BALANCING ============== 50451.9 LDB: ============== END OF LOAD BALANCING =============== 50451.9 LDB: =============== DONE WITH MIGRATION ================ 50451.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50452.3 LDB: Largest compute 77 load 0.048653 is 14.7% of average load 0.331144 LDB: Average compute 0.012497 is 3.8% of average load 0.331144 LDB: TIME 50452.3 LOAD: AVG 0.331144 MAX 0.358351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50452.3 LOAD: AVG 0.331144 MAX 0.358351 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50452.3 LOAD: AVG 0.331144 MAX 0.350795 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50452.3 LDB: =============== DONE WITH MIGRATION ================ 50452.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43902000 -492.208 -300.434 223.553 -300.434 -316.701 -118.245 223.553 -118.245 -350.556 GPRESSURE: 43902000 -335.97 -256.597 273.138 -431.157 -470.167 -91.3077 183.995 -129.182 -311.011 PRESSAVG: 43902000 31.1798 -5.28667 -10.4351 -5.28667 -22.5533 -39.9993 -10.4351 -39.9993 -11.7232 GPRESSAVG: 43902000 30.8827 -4.14605 -8.56478 -7.3348 -23.38 -37.9311 -11.0347 -42.6006 -12.2343 TIMING: 43902000 CPU: 50452.6, 0.00965836/step Wall: 50452.6, 0.00965836/step, 16.3602 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43902000 1885.9374 10513.9389 6869.7270 92.4435 -81158.3821 431.3707 0.0000 0.0000 24312.5316 -37052.4331 308.9668 -61364.9646 -36876.4209 310.6381 -386.4885 -372.3826 350421.1442 -1.0322 -1.5772 PRESSURE: 43902500 -332.063 -106.784 99.1328 -106.784 -73.8489 -177.034 99.1328 -177.034 -475.115 GPRESSURE: 43902500 -398.72 -230.331 226.119 31.4213 -67.8763 -308.323 -43.5116 185.675 -346.835 PRESSAVG: 43902500 -8.03472 3.8776 -12.737 3.8776 16.8697 7.19564 -12.737 7.19564 -10.0663 GPRESSAVG: 43902500 -8.10061 5.94054 -14.7129 3.43833 19.4943 8.2225 -10.5943 9.6343 -11.9267 TIMING: 43902500 CPU: 50457.4, 0.00958344/step Wall: 50457.4, 0.00958344/step, 16.232 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43902500 1899.8861 10522.1953 6865.7885 105.3126 -81349.9036 721.1974 0.0000 0.0000 24513.7397 -36721.7840 311.5238 -61235.5237 -36546.3967 310.8516 -293.6756 -271.1439 351621.4206 -0.4105 -0.1777 PRESSURE: 43903000 -494.837 -77.31 279.497 -77.31 -400.592 199.528 279.497 199.528 -253.904 GPRESSURE: 43903000 -561.278 -64.7323 121.316 -194.595 -239.104 123.337 193.291 268.704 -289.948 PRESSAVG: 43903000 7.76213 19.9788 -5.53984 19.9788 -39.488 -1.18169 -5.53984 -1.18169 2.35258 GPRESSAVG: 43903000 7.26464 19.4737 -4.2751 20.7518 -40.8684 -1.78084 -6.43778 -1.54467 3.40138 TIMING: 43903000 CPU: 50462.3, 0.00968492/step Wall: 50462.3, 0.00968492/step, 16.4025 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43903000 1922.7005 10448.1964 6888.8135 93.7741 -80912.9920 387.1282 0.0000 0.0000 24468.5837 -36703.7955 310.9499 -61172.3792 -36521.1498 312.3941 -383.1109 -363.4431 350649.5503 -9.7911 -10.0675 LDB: ============= START OF LOAD BALANCING ============== 50467.4 LDB: ============== END OF LOAD BALANCING =============== 50467.4 LDB: =============== DONE WITH MIGRATION ================ 50467.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50467.8 LDB: Largest compute 77 load 0.046839 is 14.2% of average load 0.329467 LDB: Average compute 0.012453 is 3.8% of average load 0.329467 LDB: TIME 50467.8 LOAD: AVG 0.329467 MAX 0.35081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50467.8 LOAD: AVG 0.329467 MAX 0.35081 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50467.8 LOAD: AVG 0.329467 MAX 0.347607 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50467.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50467.8 PRESSURE: 43903500 -73.0836 82.8452 358.873 82.8452 238.957 -200.003 358.873 -200.003 86.0148 GPRESSURE: 43903500 -17.5183 54.1172 340.936 -5.56599 161.138 -216.438 343.893 -142.907 175.044 PRESSAVG: 43903500 -28.6073 47.1174 -8.89054 47.1174 6.78708 -31.459 -8.89054 -31.459 -21.1907 GPRESSAVG: 43903500 -29.803 46.3197 -10.8614 46.3136 3.22859 -30.0924 -8.4915 -33.916 -21.8438 TIMING: 43903500 CPU: 50467.1, 0.00971167/step Wall: 50467.1, 0.00971166/step, 16.4464 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43903500 1961.5448 10495.6731 6952.6976 93.7354 -81178.4032 555.9634 0.0000 0.0000 24542.8272 -36575.9618 311.8934 -61118.7890 -36398.1823 311.7191 83.9628 106.2211 350814.7800 -14.3370 -16.1394 PRESSURE: 43904000 296.529 10.4225 -278.935 10.4225 527.587 -155.03 -278.935 -155.03 73.078 GPRESSURE: 43904000 354.187 -11.3969 -177.162 -45.8595 480.603 -143.589 -252.508 -130.563 69.125 PRESSAVG: 43904000 -43.1761 -22.6793 26.5671 -22.6793 -10.5896 33.6712 26.5671 33.6712 9.68369 GPRESSAVG: 43904000 -40.9685 -24.486 27.0687 -21.6848 -11.3714 35.0016 25.6637 33.389 7.91064 TIMING: 43904000 CPU: 50471.9, 0.00963068/step Wall: 50471.9, 0.00963068/step, 16.308 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43904000 1853.3116 10369.1969 6878.8932 93.2459 -81157.7101 579.4574 0.0000 0.0000 24956.2023 -36427.4028 317.1467 -61383.6051 -36240.3309 312.9543 299.0647 301.3050 350276.9381 -14.6940 -14.8098 PRESSURE: 43904500 188.248 372.087 137.53 372.087 171.967 169.669 137.53 169.669 -172.19 GPRESSURE: 43904500 202.381 298.069 169.118 345.502 173.57 27.9352 335.266 -2.90601 -138.994 PRESSAVG: 43904500 29.7968 -11.171 26.903 -11.171 1.59809 2.01011 26.903 2.01011 3.90369 GPRESSAVG: 43904500 29.8342 -11.6279 24.1273 -9.61501 3.18908 -1.43826 28.7844 1.90611 3.93601 TIMING: 43904500 CPU: 50476.7, 0.00962563/step Wall: 50476.7, 0.00962563/step, 16.2981 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43904500 1920.5645 10457.3897 6899.2813 86.9805 -81428.1087 738.2716 0.0000 0.0000 24511.1289 -36814.4922 311.4906 -61325.6211 -36643.3238 311.5724 62.6749 78.9857 351001.5629 11.7662 12.3198 LDB: ============= START OF LOAD BALANCING ============== 50482.8 LDB: ============== END OF LOAD BALANCING =============== 50482.8 LDB: =============== DONE WITH MIGRATION ================ 50482.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50483.2 LDB: Largest compute 77 load 0.041246 is 12.6% of average load 0.327829 LDB: Average compute 0.012413 is 3.8% of average load 0.327829 LDB: TIME 50483.2 LOAD: AVG 0.327829 MAX 0.355354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50483.2 LOAD: AVG 0.327829 MAX 0.355354 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50483.2 LOAD: AVG 0.327829 MAX 0.347118 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50483.2 LDB: =============== DONE WITH MIGRATION ================ 50483.2 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 -505.542 392.149 -102.64 392.149 181.414 81.3911 -102.64 81.3911 248.457 GPRESSURE: 43905000 -512.409 228.538 -211.92 461.107 306.781 46.3722 -0.178959 -71.3762 209.331 PRESSAVG: 43905000 10.5615 69.6849 36.5627 69.6849 -62.1743 -30.5723 36.5627 -30.5723 44.5092 GPRESSAVG: 43905000 8.34902 71.4336 34.7475 69.3199 -62.3182 -30.6161 35.8421 -28.7822 46.1634 TIMING: 43905000 CPU: 50481.6, 0.00965896/step Wall: 50481.6, 0.00965896/step, 16.3532 hours remaining, 3945.199219 MB of memory 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 1880.8980 10462.1152 6882.9430 90.6861 -81415.9707 568.6408 0.0000 0.0000 24480.0408 -37050.6468 311.0955 -61530.6876 -36879.5870 310.5515 -25.2238 1.2343 350084.5887 -2.3679 -2.6019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43905000 PRESSURE: 43905500 -166.423 -166.003 315.775 -166.003 -187.845 28.7552 315.775 28.7552 147.205 GPRESSURE: 43905500 -48.3965 -270.581 319.64 -48.9148 -79.4264 -142.194 393.414 -29.1179 1.8978 PRESSAVG: 43905500 36.438 48.7962 42.8246 48.7962 -20.5234 -24.5166 42.8246 -24.5166 -17.4878 GPRESSAVG: 43905500 36.5354 48.6193 41.9243 50.0022 -22.1845 -23.8519 41.7445 -23.6369 -16.0023 TIMING: 43905500 CPU: 50486.4, 0.0095555/step Wall: 50486.4, 0.0095555/step, 16.1767 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43905500 1891.1647 10475.7447 6884.8243 84.1874 -81145.4238 429.2531 0.0000 0.0000 24563.4486 -36816.8011 312.1555 -61380.2497 -36631.8772 310.2403 -69.0209 -41.9750 350768.7683 -0.5244 -0.5505 PRESSURE: 43906000 370.573 -46.6148 -153.491 -46.6148 -65.6187 59.815 -153.491 59.815 -653.706 GPRESSURE: 43906000 384.123 -130.04 -307.482 100.985 -0.366629 35.2902 -30.7935 -24.2325 -727.036 PRESSAVG: 43906000 66.6615 79.6293 -19.2235 79.6293 -67.3748 -55.3978 -19.2235 -55.3978 5.43854 GPRESSAVG: 43906000 65.518 79.9425 -20.493 81.3504 -68.0269 -54.3999 -18.7823 -55.3949 5.51866 TIMING: 43906000 CPU: 50491.1, 0.00959065/step Wall: 50491.1, 0.00959065/step, 16.2348 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43906000 1936.9101 10400.2621 6885.3368 96.8090 -81677.6001 750.6183 0.0000 0.0000 24683.4884 -36924.1754 313.6810 -61607.6638 -36751.6536 311.0306 -116.2506 -114.4265 351240.8311 1.5751 1.0032 PRESSURE: 43906500 -101.845 -0.269042 32.0188 -0.269042 827.821 -1.41394 32.0188 -1.41394 719.52 GPRESSURE: 43906500 32.1103 -28.3629 142.777 26.5359 876.328 -119.617 121.174 88.3317 614.445 PRESSAVG: 43906500 32.6507 73.3471 23.1285 73.3471 -103.225 -17.3839 23.1285 -17.3839 5.94508 GPRESSAVG: 43906500 32.9549 74.7168 24.7158 72.1037 -104.488 -16.8078 22.0274 -15.1442 5.57143 TIMING: 43906500 CPU: 50496, 0.00970801/step Wall: 50496, 0.00970801/step, 16.4322 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43906500 1851.1108 10473.2488 6778.0303 93.2763 -81370.4515 748.1568 0.0000 0.0000 24469.9480 -36956.6805 310.9673 -61426.6285 -36783.0595 311.2370 481.8320 507.6278 350931.2557 -21.5431 -21.9872 LDB: ============= START OF LOAD BALANCING ============== 50498.2 LDB: ============== END OF LOAD BALANCING =============== 50498.2 LDB: =============== DONE WITH MIGRATION ================ 50498.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50498.6 LDB: Largest compute 77 load 0.041011 is 12.4% of average load 0.329685 LDB: Average compute 0.012478 is 3.8% of average load 0.329685 LDB: TIME 50498.6 LOAD: AVG 0.329685 MAX 0.363205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50498.6 LOAD: AVG 0.329685 MAX 0.363205 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50498.6 LOAD: AVG 0.329685 MAX 0.348018 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50498.6 LDB: =============== DONE WITH MIGRATION ================ 50498.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43907000 -135.337 54.8514 186.663 54.8514 439.388 107.75 186.663 107.75 72.9867 GPRESSURE: 43907000 -98.2435 70.7118 121.235 -122.754 483.742 93.0792 57.5469 -13.6452 45.146 PRESSAVG: 43907000 74.7736 53.0429 33.3647 53.0429 24.3388 -31.9969 33.3647 -31.9969 -4.68766 GPRESSAVG: 43907000 75.2899 51.7962 31.4609 51.4151 24.5134 -30.1528 32.7809 -34.559 -6.57608 TIMING: 43907000 CPU: 50500.8, 0.00969548/step Wall: 50500.8, 0.00969548/step, 16.4096 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43907000 1926.1240 10427.7459 6817.0251 94.1195 -81411.7475 581.6339 0.0000 0.0000 24435.6392 -37129.4600 310.5313 -61565.0991 -36948.9664 309.5751 125.6795 143.5481 350294.4103 31.4749 31.0757 PRESSURE: 43907500 150.092 -269.714 -197.882 -269.714 -278.45 -223.744 -197.882 -223.744 -396.189 GPRESSURE: 43907500 13.0638 -165.69 -198.478 -287.597 -162.085 -293.144 -242.919 -249.188 -322.624 PRESSAVG: 43907500 -37.8845 10.5252 -28.545 10.5252 40.2071 3.29511 -28.545 3.29511 -6.41564 GPRESSAVG: 43907500 -38.0254 10.0116 -28.9307 11.2815 38.4755 3.17956 -26.5906 2.57059 -6.41011 TIMING: 43907500 CPU: 50505.7, 0.00966123/step Wall: 50505.7, 0.00966123/step, 16.3503 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43907500 1865.9687 10389.0591 6861.0404 90.8048 -81273.6225 349.7765 0.0000 0.0000 24281.8957 -37435.0772 308.5775 -61716.9729 -37254.2442 309.2663 -174.8492 -157.2151 349800.7130 -1.3643 -1.9867 PRESSURE: 43908000 74.3321 158.21 339.194 158.21 -710.241 -411.657 339.194 -411.657 627.349 GPRESSURE: 43908000 50.135 166.611 205.729 -4.24062 -572.072 -338.708 326.773 -329.98 523.064 PRESSAVG: 43908000 33.7679 67.8321 48.5757 67.8321 -11.804 -68.1038 48.5757 -68.1038 45.334 GPRESSAVG: 43908000 32.7104 66.8751 49.4066 67.5414 -11.4516 -69.016 47.9639 -66.6855 43.96 TIMING: 43908000 CPU: 50510.5, 0.00965906/step Wall: 50510.5, 0.00965906/step, 16.3453 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43908000 1919.9325 10363.3236 6833.3251 87.3066 -81518.2538 669.6843 0.0000 0.0000 24255.9086 -37388.7733 308.2472 -61644.6819 -37208.1228 308.7833 -2.8534 0.3758 349729.9077 22.4327 21.7396 LDB: ============= START OF LOAD BALANCING ============== 50513.7 LDB: ============== END OF LOAD BALANCING =============== 50513.7 LDB: =============== DONE WITH MIGRATION ================ 50513.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50514.1 LDB: Largest compute 78 load 0.042950 is 13.0% of average load 0.329492 LDB: Average compute 0.012469 is 3.8% of average load 0.329492 LDB: TIME 50514.1 LOAD: AVG 0.329492 MAX 0.356348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50514.1 LOAD: AVG 0.329492 MAX 0.356348 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50514.1 LOAD: AVG 0.329492 MAX 0.348933 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50514.1 LDB: =============== DONE WITH MIGRATION ================ 50514.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43908500 -113.316 -61.1238 148.506 -61.1238 -178.193 135.156 148.506 135.156 426.374 GPRESSURE: 43908500 -80.4072 -155.093 89.6299 -25.484 -195.85 264.158 53.3233 178.694 413.253 PRESSAVG: 43908500 42.0651 5.08587 2.88093 5.08587 -13.5185 4.88048 2.88093 4.88048 14.7924 GPRESSAVG: 43908500 40.66 5.07243 2.17985 6.30623 -12.3122 5.34254 2.36329 4.29322 16.0273 TIMING: 43908500 CPU: 50515.4, 0.00971274/step Wall: 50515.4, 0.00971274/step, 16.4348 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43908500 1880.7637 10412.9900 6833.2119 93.0964 -81480.1106 580.5063 0.0000 0.0000 24289.9956 -37389.5467 308.6804 -61679.5423 -37210.2954 308.7600 44.9549 45.6652 349924.8049 14.4463 14.7917 PRESSURE: 43909000 163.45 -17.9481 506.131 -17.9481 -138.261 -99.1617 506.131 -99.1617 330.01 GPRESSURE: 43909000 195.954 63.2324 556.939 86.8842 -52.7856 -234.636 403.443 -60.4941 305.077 PRESSAVG: 43909000 39.1902 -27.152 -36.1856 -27.152 -26.7041 28.9347 -36.1856 28.9347 -3.4315 GPRESSAVG: 43909000 36.9953 -28.7969 -38.0438 -25.5435 -27.9096 27.1106 -35.9015 28.0313 -1.78724 TIMING: 43909000 CPU: 50520.2, 0.0097145/step Wall: 50520.2, 0.0097145/step, 16.4364 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43909000 1887.1115 10454.2496 6784.6800 92.7552 -81484.3770 616.8838 0.0000 0.0000 24444.9659 -37203.7309 310.6498 -61648.6969 -37020.1040 308.8967 118.3998 149.4150 350044.0591 3.0182 2.4328 PRESSURE: 43909500 32.0804 124.276 77.6866 124.276 -273.806 -808.235 77.6866 -808.235 523.49 GPRESSURE: 43909500 276.428 166.402 126.321 39.8228 -347.842 -671.779 182.94 -727.925 457.017 PRESSAVG: 43909500 52.8451 7.04383 48.7138 7.04383 37.6053 -42.8381 48.7138 -42.8381 18.8438 GPRESSAVG: 43909500 52.1262 4.96814 50.733 6.32402 37.3681 -41.5442 48.1856 -43.0265 19.4198 TIMING: 43909500 CPU: 50525.1, 0.00973029/step Wall: 50525.1, 0.00973029/step, 16.4618 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43909500 1922.8930 10441.7954 6853.2558 94.5480 -81631.1900 695.9960 0.0000 0.0000 24303.6043 -37319.0975 308.8534 -61622.7018 -37131.4545 309.2342 93.9216 128.5347 349136.2830 36.4314 36.3047 LDB: ============= START OF LOAD BALANCING ============== 50529.2 LDB: ============== END OF LOAD BALANCING =============== 50529.2 LDB: =============== DONE WITH MIGRATION ================ 50529.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50529.6 LDB: Largest compute 2464 load 0.041139 is 12.5% of average load 0.329661 LDB: Average compute 0.012455 is 3.8% of average load 0.329661 LDB: TIME 50529.6 LOAD: AVG 0.329661 MAX 0.365894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50529.6 LOAD: AVG 0.329661 MAX 0.365894 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50529.6 LOAD: AVG 0.329661 MAX 0.348869 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50529.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50529.6 WRITING COORDINATES TO DCD FILE AT STEP 43910000 WRITING COORDINATES TO RESTART FILE AT STEP 43910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43910000 -8.60674 23.93 50.3507 23.93 -322.75 -114.2 50.3507 -114.2 57.0592 GPRESSURE: 43910000 79.3548 212.353 34.4341 29.5348 -420.492 -110.117 26.4081 -173.674 135.257 PRESSAVG: 43910000 25.2512 45.8493 34.0594 45.8493 -16.2942 -22.904 34.0594 -22.904 25.9906 GPRESSAVG: 43910000 22.8272 47.0342 32.5045 44.2605 -18.6279 -21.4103 35.1208 -21.6099 28.3704 TIMING: 43910000 CPU: 50529.9, 0.0096917/step Wall: 50529.9, 0.0096917/step, 16.3951 hours remaining, 3945.199219 MB of memory 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 1899.7844 10385.0889 6856.4783 103.8004 -81559.8699 670.3819 0.0000 0.0000 24479.4486 -37164.8874 311.0880 -61644.3360 -36984.3161 310.3950 -91.4326 -68.6269 350299.4707 11.6492 10.8566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43910000 PRESSURE: 43910500 274.463 64.8145 -514.768 64.8145 47.0757 188.616 -514.768 188.616 56.7447 GPRESSURE: 43910500 312.576 -13.5241 -609.307 138.603 74.3447 204.393 -349.617 280.737 -35.8987 PRESSAVG: 43910500 -22.0811 25.8803 15.7693 25.8803 -31.1875 22.5187 15.7693 22.5187 8.17321 GPRESSAVG: 43910500 -22.8976 26.1963 14.7923 26.7135 -30.8553 23.6211 14.3507 21.2834 9.02051 TIMING: 43910500 CPU: 50534.7, 0.00959391/step Wall: 50534.7, 0.00959391/step, 16.2284 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43910500 1870.4945 10407.7706 6861.8421 95.7692 -81364.3441 547.8800 0.0000 0.0000 24468.4577 -37112.1302 310.9483 -61580.5879 -36929.5543 310.1443 126.0946 117.0074 351007.0539 -15.0318 -14.9108 PRESSURE: 43911000 -220.468 -212.471 44.8883 -212.471 -634.85 -94.3124 44.8883 -94.3124 16.0754 GPRESSURE: 43911000 -207.881 -366.853 -176.232 -85.8962 -553.395 -158.697 204.953 -10.3811 25.9232 PRESSAVG: 43911000 -25.7996 4.67639 72.705 4.67639 9.62017 -87.5078 72.705 -87.5078 24.8105 GPRESSAVG: 43911000 -25.635 3.86685 71.5744 7.95598 9.23369 -85.354 72.7601 -88.0195 24.652 TIMING: 43911000 CPU: 50539.5, 0.00962976/step Wall: 50539.5, 0.00962976/step, 16.2877 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43911000 1895.6932 10386.7962 6858.3189 98.4653 -81398.8270 743.5237 0.0000 0.0000 24331.8699 -37084.1598 309.2126 -61416.0298 -36902.2205 310.5555 -279.7475 -245.1176 351383.5810 2.8770 2.7502 LDB: ============= START OF LOAD BALANCING ============== 50544.6 LDB: ============== END OF LOAD BALANCING =============== 50544.6 LDB: =============== DONE WITH MIGRATION ================ 50544.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50545 LDB: Largest compute 2663 load 0.042153 is 12.7% of average load 0.331369 LDB: Average compute 0.012484 is 3.8% of average load 0.331369 LDB: TIME 50545 LOAD: AVG 0.331369 MAX 0.355919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50545 LOAD: AVG 0.331369 MAX 0.355919 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50545 LOAD: AVG 0.331369 MAX 0.350323 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50545 LDB: =============== DONE WITH MIGRATION ================ 50545 Info: useSync: 1 useProxySync: 0 PRESSURE: 43911500 70.7914 390.512 -69.5894 390.512 473.873 71.4512 -69.5894 71.4512 588.679 GPRESSURE: 43911500 308.264 297.251 -19.31 274.976 302.299 59.5628 -31.0082 168.497 595.06 PRESSAVG: 43911500 69.074 22.7247 56.4304 22.7247 -26.0128 -26.196 56.4304 -26.196 7.2203 GPRESSAVG: 43911500 69.6495 25.3418 59.0717 22.5284 -25.9356 -26.8677 57.4914 -25.7159 7.32664 TIMING: 43911500 CPU: 50544.4, 0.00965467/step Wall: 50544.4, 0.00965467/step, 16.3285 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43911500 1926.5976 10333.4715 6878.8962 92.5887 -81518.1228 711.0244 0.0000 0.0000 24434.6656 -37140.8787 310.5189 -61575.5444 -36965.7593 310.9998 377.7813 401.8742 349618.0539 16.7605 17.0135 PRESSURE: 43912000 758.891 -483.046 -127.067 -483.046 381.469 -145.992 -127.067 -145.992 1116.52 GPRESSURE: 43912000 799.981 -320.463 -148.249 -552.902 393.44 -199.988 -207.524 -133.483 1117.31 PRESSAVG: 43912000 -21.4752 -8.52065 22.4344 -8.52065 10.7522 41.8868 22.4344 41.8868 23.9919 GPRESSAVG: 43912000 -23.2842 -8.12623 23.0749 -7.17434 9.10412 42.9065 24.2856 41.3574 24.3563 TIMING: 43912000 CPU: 50549.2, 0.0096557/step Wall: 50549.2, 0.00965571/step, 16.3289 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43912000 1942.4142 10391.3430 6817.3454 96.2518 -82039.5799 1023.3571 0.0000 0.0000 24483.1248 -37285.7437 311.1347 -61768.8684 -37114.0110 309.8070 752.2917 770.2433 348046.4146 4.4230 3.3921 PRESSURE: 43912500 -398.803 -14.912 167.318 -14.912 145.546 -247.644 167.318 -247.644 -42.7689 GPRESSURE: 43912500 -209.329 -133.994 284.615 115.401 92.8305 -114.08 206.426 -300.103 -148.249 PRESSAVG: 43912500 22.6743 -26.9409 37.841 -26.9409 -40.4326 -44.2706 37.841 -44.2706 12.8231 GPRESSAVG: 43912500 20.3115 -24.8755 38.8959 -25.746 -41.4103 -44.0698 35.9743 -43.9456 12.8034 TIMING: 43912500 CPU: 50554, 0.00964412/step Wall: 50554, 0.00964412/step, 16.3079 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43912500 1899.8432 10503.4946 6839.4906 74.0408 -81303.5232 515.7371 0.0000 0.0000 24367.2142 -37103.7027 309.6617 -61470.9169 -36920.0218 310.1600 -98.6753 -88.2491 350643.3463 -1.6450 -2.7651 LDB: ============= START OF LOAD BALANCING ============== 50560.1 LDB: ============== END OF LOAD BALANCING =============== 50560.1 LDB: =============== DONE WITH MIGRATION ================ 50560.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50560.4 LDB: Largest compute 2464 load 0.046770 is 14.2% of average load 0.330036 LDB: Average compute 0.012453 is 3.8% of average load 0.330036 LDB: TIME 50560.5 LOAD: AVG 0.330036 MAX 0.362714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50560.5 LOAD: AVG 0.330036 MAX 0.362714 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50560.5 LOAD: AVG 0.330036 MAX 0.349144 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50560.5 LDB: =============== DONE WITH MIGRATION ================ 50560.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43913000 -338.421 -25.9765 61.454 -25.9765 -618.974 -324.041 61.454 -324.041 167.014 GPRESSURE: 43913000 -197.299 -55.3802 128.51 -291.781 -650.588 -262.891 -11.0897 -134.14 76.6554 PRESSAVG: 43913000 -35.5336 7.51571 32.5502 7.51571 -14.3499 24.9088 32.5502 24.9088 -2.18428 GPRESSAVG: 43913000 -34.852 5.9037 30.8895 7.92529 -14.265 23.7008 34.2492 26.1926 -1.55608 TIMING: 43913000 CPU: 50558.9, 0.00965542/step Wall: 50558.9, 0.00965542/step, 16.3257 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43913000 1981.8000 10434.7073 6878.5388 87.5659 -81600.1829 624.5946 0.0000 0.0000 24350.7718 -37242.2044 309.4528 -61592.9762 -37072.8043 309.8431 -263.4603 -257.0774 350758.3643 -17.3559 -16.8910 PRESSURE: 43913500 502.571 -125.802 324.373 -125.802 -8.84385 -27.52 324.373 -27.52 -1.53174 GPRESSURE: 43913500 479.641 -157.058 249.156 87.6721 130.639 -3.62417 172.42 -27.0839 -6.60818 PRESSAVG: 43913500 2.05941 51.8906 -17.5086 51.8906 -2.58717 -22.7296 -17.5086 -22.7296 -36.8913 GPRESSAVG: 43913500 1.98857 50.8951 -17.7324 51.5504 -2.99936 -22.0952 -16.2361 -21.5043 -37.759 TIMING: 43913500 CPU: 50563.6, 0.00955621/step Wall: 50563.6, 0.00955621/step, 16.1566 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43913500 1930.7112 10540.3448 6868.9835 84.8957 -81962.7687 961.9944 0.0000 0.0000 24345.6513 -37230.1877 309.3877 -61575.8390 -37055.7483 309.4142 164.0650 201.2242 348540.2178 -12.4730 -12.9233 PRESSURE: 43914000 -35.8641 -21.3827 198.2 -21.3827 217.475 31.5867 198.2 31.5867 542.359 GPRESSURE: 43914000 -74.1116 -10.7398 255.181 -46.1442 388.962 55.2003 45.4413 -39.2144 497.355 PRESSAVG: 43914000 24.3016 26.3153 -12.2977 26.3153 8.72468 0.830756 -12.2977 0.830756 19.6412 GPRESSAVG: 43914000 24.6244 26.7758 -11.6736 25.7234 9.53342 -0.219116 -14.3888 2.15681 20.42 TIMING: 43914000 CPU: 50568.5, 0.00968016/step Wall: 50568.5, 0.00968016/step, 16.3649 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43914000 1888.7212 10533.3297 6829.0695 94.2821 -81741.6687 827.0448 0.0000 0.0000 24622.5330 -36946.6886 312.9064 -61569.2215 -36767.5147 310.9365 241.3232 270.7353 350368.6872 17.5558 18.1926 PRESSURE: 43914500 -127.546 92.7197 -201.683 92.7197 -40.2961 30.0788 -201.683 30.0788 346.666 GPRESSURE: 43914500 -97.3326 125.186 -318.708 18.25 3.71613 -73.3932 -190.45 -0.147594 179.935 PRESSAVG: 43914500 -67.7819 28.926 -21.2172 28.926 58.9439 19.7236 -21.2172 19.7236 -17.8668 GPRESSAVG: 43914500 -67.6555 28.0664 -21.3447 28.4852 57.3779 21.3446 -21.9025 19.0693 -17.9838 TIMING: 43914500 CPU: 50573.3, 0.00959824/step Wall: 50573.3, 0.00959824/step, 16.225 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43914500 1947.4019 10417.8395 6895.9817 106.8739 -81819.5408 799.9579 0.0000 0.0000 24564.1838 -37087.3020 312.1648 -61651.4858 -36898.6142 310.8029 59.6082 28.7727 350834.3813 -8.9016 -9.4205 LDB: ============= START OF LOAD BALANCING ============== 50575.5 LDB: ============== END OF LOAD BALANCING =============== 50575.5 LDB: =============== DONE WITH MIGRATION ================ 50575.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50575.8 LDB: Largest compute 166 load 0.039445 is 12.0% of average load 0.328893 LDB: Average compute 0.012448 is 3.8% of average load 0.328893 LDB: TIME 50575.8 LOAD: AVG 0.328893 MAX 0.352134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50575.8 LOAD: AVG 0.328893 MAX 0.352134 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50575.9 LOAD: AVG 0.328893 MAX 0.348044 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50575.9 LDB: =============== DONE WITH MIGRATION ================ 50575.9 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 378.917 153.979 -161.142 153.979 210.403 88.2354 -161.142 88.2354 -488.656 GPRESSURE: 43915000 325.866 183.316 -58.7656 154.886 259.435 108.972 -128.953 176.882 -394.078 PRESSAVG: 43915000 -65.9933 26.6257 41.0421 26.6257 67.9303 8.66127 41.0421 8.66127 -28.0503 GPRESSAVG: 43915000 -65.65 25.5457 39.4529 27.0963 69.4274 10.5798 39.0835 8.85479 -30.7258 TIMING: 43915000 CPU: 50578.1, 0.00963406/step Wall: 50578.1, 0.00963406/step, 16.2842 hours remaining, 3945.199219 MB of memory 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 1907.7039 10411.1866 6855.3986 92.0060 -81314.2314 590.4740 0.0000 0.0000 24418.9520 -37038.5103 310.3192 -61457.4623 -36874.3571 308.9856 33.5547 63.7408 350339.1370 -8.7044 -8.9828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43915000 PRESSURE: 43915500 164.816 190.536 -167.163 190.536 -59.5801 251.3 -167.163 251.3 228.41 GPRESSURE: 43915500 54.5944 172.669 -158.896 151.85 38.7121 323.397 -258.135 170.87 224.412 PRESSAVG: 43915500 -20.4598 13.5539 -75.7565 13.5539 35.0894 42.801 -75.7565 42.801 -16.1288 GPRESSAVG: 43915500 -20.9586 13.2697 -73.9381 10.2345 35.102 42.6415 -75.0959 43.0481 -16.8056 TIMING: 43915500 CPU: 50582.9, 0.00960977/step Wall: 50582.9, 0.00960977/step, 16.2418 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43915500 1940.6176 10434.5389 6781.6593 82.1529 -81513.6038 617.5960 0.0000 0.0000 24556.5615 -37100.4777 312.0680 -61657.0391 -36928.4681 310.7108 111.2153 105.9063 350311.3365 -0.4997 -0.8874 PRESSURE: 43916000 -176.202 -42.8921 -229.813 -42.8921 351.392 -8.10144 -229.813 -8.10144 681.674 GPRESSURE: 43916000 -93.296 100.01 -165.736 -101.986 456.942 -33.4834 -263.042 -143.456 540.889 PRESSAVG: 43916000 -42.2853 -58.3856 -47.0397 -58.3856 -40.1461 34.4687 -47.0397 34.4687 12.9469 GPRESSAVG: 43916000 -41.1372 -58.1288 -48.6903 -58.6335 -41.0306 36.0226 -48.1643 33.0041 14.1118 TIMING: 43916000 CPU: 50587.7, 0.00959692/step Wall: 50587.7, 0.00959692/step, 16.2188 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43916000 1827.3225 10356.9077 6830.0419 89.7481 -81663.8061 882.0864 0.0000 0.0000 24334.0102 -37343.6894 309.2398 -61677.6996 -37167.4285 309.3774 285.6210 301.5118 350410.1661 -23.1615 -22.6853 LDB: ============= START OF LOAD BALANCING ============== 50590.8 LDB: ============== END OF LOAD BALANCING =============== 50590.8 LDB: =============== DONE WITH MIGRATION ================ 50590.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50591.2 LDB: Largest compute 2463 load 0.042653 is 12.9% of average load 0.329909 LDB: Average compute 0.012477 is 3.8% of average load 0.329909 LDB: TIME 50591.2 LOAD: AVG 0.329909 MAX 0.353653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50591.2 LOAD: AVG 0.329909 MAX 0.353653 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50591.2 LOAD: AVG 0.329909 MAX 0.348911 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50591.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50591.2 PRESSURE: 43916500 -1.87955 -273.251 28.6437 -273.251 -302.756 -60.1522 28.6437 -60.1522 87.0898 GPRESSURE: 43916500 75.3297 -316.051 -105.614 -422.378 -315.443 -47.5254 157.309 103.588 72.7201 PRESSAVG: 43916500 -3.11287 -68.4967 -44.8743 -68.4967 10.637 84.725 -44.8743 84.725 -3.36308 GPRESSAVG: 43916500 -5.64508 -69.5998 -45.2422 -68.5977 11.616 84.3772 -44.1242 85.822 -1.03017 TIMING: 43916500 CPU: 50592.5, 0.00969815/step Wall: 50592.5, 0.00969815/step, 16.3885 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43916500 1838.6276 10399.2644 6824.9138 106.8572 -80984.5755 163.3083 0.0000 0.0000 24345.1092 -37306.4952 309.3808 -61651.6043 -37126.0203 309.1942 -72.5153 -55.7976 350573.2693 1.3870 1.6469 PRESSURE: 43917000 -321.26 81.4686 -423.62 81.4686 46.5805 -66.7045 -423.62 -66.7045 -62.2438 GPRESSURE: 43917000 -207.594 -134.72 -472.125 151.338 121.65 -55.9854 -552.01 83.3283 -147.728 PRESSAVG: 43917000 -1.71753 6.44432 -19.1787 6.44432 8.95335 0.715978 -19.1787 0.715978 26.3479 GPRESSAVG: 43917000 -1.41061 6.31776 -19.0043 8.82598 7.40728 0.779674 -19.4795 -1.02847 27.7593 TIMING: 43917000 CPU: 50597.4, 0.00969362/step Wall: 50597.4, 0.00969362/step, 16.3795 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43917000 1826.6397 10338.6810 6813.8005 91.3630 -81171.3427 473.8620 0.0000 0.0000 24337.6748 -37289.3217 309.2863 -61626.9965 -37106.0669 309.2964 -112.3076 -77.8907 349717.4027 11.1946 11.2520 PRESSURE: 43917500 36.8804 105.1 -300.031 105.1 -411.378 -86.6159 -300.031 -86.6159 267.741 GPRESSURE: 43917500 -50.983 33.9893 -346.247 38.9432 -290.945 93.4986 -381.897 -247.444 269.45 PRESSAVG: 43917500 -30.0832 42.5046 -79.357 42.5046 20.3667 16.1625 -79.357 16.1625 0.8511 GPRESSAVG: 43917500 -29.6026 42.1548 -79.5562 42.641 22.4043 17.5248 -81.3185 15.8562 -0.669799 TIMING: 43917500 CPU: 50602.2, 0.00968838/step Wall: 50602.2, 0.00968838/step, 16.3693 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43917500 1929.5273 10456.9891 6790.4652 101.0776 -81252.8801 585.7435 0.0000 0.0000 24405.9601 -36983.1172 310.1541 -61389.0773 -36805.4046 309.4223 -35.5857 -24.1593 351143.4689 -2.9551 -2.6227 LDB: ============= START OF LOAD BALANCING ============== 50606.3 LDB: ============== END OF LOAD BALANCING =============== 50606.3 LDB: =============== DONE WITH MIGRATION ================ 50606.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50606.7 LDB: Largest compute 2463 load 0.040479 is 12.3% of average load 0.329729 LDB: Average compute 0.012463 is 3.8% of average load 0.329729 LDB: TIME 50606.7 LOAD: AVG 0.329729 MAX 0.355328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50606.7 LOAD: AVG 0.329729 MAX 0.355328 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50606.7 LOAD: AVG 0.329729 MAX 0.348869 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50606.7 LDB: =============== DONE WITH MIGRATION ================ 50606.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43918000 668.352 -186.405 -244.185 -186.405 -187.623 174.751 -244.185 174.751 65.4626 GPRESSURE: 43918000 450.418 -174.586 -73.7381 -145.27 -124.623 132.746 -331.689 22.6563 193.143 PRESSAVG: 43918000 17.1281 47.4053 -13.8549 47.4053 -33.249 59.7106 -13.8549 59.7106 26.4864 GPRESSAVG: 43918000 18.2687 47.0878 -13.6922 47.2622 -33.2125 58.4676 -13.1616 60.6601 27.3571 TIMING: 43918000 CPU: 50607.1, 0.00965463/step Wall: 50607.1, 0.00965463/step, 16.311 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43918000 1898.4445 10478.4476 6841.6177 110.5568 -81553.7516 767.2909 0.0000 0.0000 24319.6423 -37137.7518 309.0572 -61457.3941 -36956.0046 309.8604 182.0639 172.9795 351059.8762 3.4552 4.1378 PRESSURE: 43918500 -684.462 -175.274 141.077 -175.274 -457.604 -118.307 141.077 -118.307 -285.581 GPRESSURE: 43918500 -555.745 -114.494 83.7523 -78.8054 -428.236 -220.666 78.2517 -63.2663 -364.435 PRESSAVG: 43918500 15.2527 31.1808 -32.495 31.1808 -4.68275 34.1171 -32.495 34.1171 32.3225 GPRESSAVG: 43918500 15.3656 30.72 -32.1499 30.3211 -3.86793 35.9991 -32.0285 35.2214 31.7184 TIMING: 43918500 CPU: 50611.9, 0.00964382/step Wall: 50611.9, 0.00964382/step, 16.2914 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43918500 1916.4124 10430.7383 6843.5319 82.9724 -81432.6202 488.8539 0.0000 0.0000 24265.0077 -37405.1037 308.3629 -61670.1114 -37226.5771 309.1774 -475.8822 -449.4721 350210.9403 14.2975 14.4054 PRESSURE: 43919000 -347.994 -244.683 -84.3674 -244.683 2.88706 177.123 -84.3674 177.123 184.004 GPRESSURE: 43919000 -166.961 -311.719 -55.2303 -63.2116 18.2511 169.526 -52.6224 175.867 58.0134 PRESSAVG: 43919000 24.1319 14.7992 -8.05379 14.7992 -18.2333 32.3034 -8.05379 32.3034 -0.717942 GPRESSAVG: 43919000 25.0659 15.0374 -7.08095 16.8301 -17.974 33.7765 -9.15382 33.2792 -0.742544 TIMING: 43919000 CPU: 50616.7, 0.00965465/step Wall: 50616.7, 0.00965465/step, 16.3083 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43919000 1965.3218 10501.4960 6830.9394 94.6301 -81514.5589 608.1041 0.0000 0.0000 24467.7747 -37046.2927 310.9397 -61514.0675 -36864.2487 310.0327 -53.7009 -30.2322 350008.2995 1.7269 2.1165 LDB: ============= START OF LOAD BALANCING ============== 50621.8 LDB: ============== END OF LOAD BALANCING =============== 50621.8 LDB: =============== DONE WITH MIGRATION ================ 50621.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50622.2 LDB: Largest compute 111 load 0.042204 is 12.8% of average load 0.329927 LDB: Average compute 0.012496 is 3.8% of average load 0.329927 LDB: TIME 50622.2 LOAD: AVG 0.329927 MAX 0.354947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50622.2 LOAD: AVG 0.329927 MAX 0.354947 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50622.2 LOAD: AVG 0.329927 MAX 0.349488 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50622.2 LDB: =============== DONE WITH MIGRATION ================ 50622.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43919500 115.589 148.988 147.462 148.988 -94.2681 161.306 147.462 161.306 -546.199 GPRESSURE: 43919500 271.941 -24.2991 -74.0449 -11.6249 -14.6054 110.865 228.461 213.362 -708.106 PRESSAVG: 43919500 -19.0264 -38.8379 4.39457 -38.8379 -19.4761 35.2413 4.39457 35.2413 14.6402 GPRESSAVG: 43919500 -19.634 -37.517 4.33198 -40.3558 -18.0253 35.1191 2.29082 35.3183 14.1414 TIMING: 43919500 CPU: 50621.5, 0.00962521/step Wall: 50621.5, 0.0096252/step, 16.2572 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43919500 1891.2126 10459.4277 6924.0340 94.2600 -81564.1485 570.8315 0.0000 0.0000 24554.0876 -37070.2951 312.0365 -61624.3827 -36886.8730 311.0197 -174.9594 -150.2566 349059.3944 -7.9541 -7.8393 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 28.7424 -155.85 -116.749 -155.85 -114.686 -345.764 -116.749 -345.764 423.319 GPRESSURE: 43920000 102.914 -152.402 -138.988 -267.501 133.705 -229.325 38.0265 -316.861 150.687 PRESSAVG: 43920000 15.0012 -3.46235 58.4636 -3.46235 -82.7086 34.9341 58.4636 34.9341 14.8483 GPRESSAVG: 43920000 15.8082 -1.59875 59.1783 -2.87556 -80.762 36.2495 58.1824 37.0183 14.3587 TIMING: 43920000 CPU: 50626.3, 0.00965287/step Wall: 50626.3, 0.00965288/step, 16.3026 hours remaining, 3945.199219 MB of memory 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 1910.7858 10434.4487 6886.9168 80.7355 -81223.8619 690.2695 0.0000 0.0000 24392.2576 -36828.4479 309.9800 -61220.7056 -36656.5485 311.2084 112.4586 129.1021 351452.4431 -17.6197 -16.8650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43920000 PRESSURE: 43920500 156.461 223.103 -68.7082 223.103 -285.248 -140.966 -68.7082 -140.966 -215.448 GPRESSURE: 43920500 168.89 159.064 -154.406 401.274 -255.862 -85.9026 -47.6341 -334.461 -274.275 PRESSAVG: 43920500 3.23947 -11.0979 -33.7685 -11.0979 -17.1297 3.97389 -33.7685 3.97389 5.58481 GPRESSAVG: 43920500 2.87061 -10.9348 -34.7683 -10.2823 -18.3372 2.21196 -32.1886 4.00143 4.9942 TIMING: 43920500 CPU: 50631.2, 0.00961821/step Wall: 50631.2, 0.00961821/step, 16.2428 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43920500 1943.7226 10398.1092 6837.3306 100.1444 -81490.9565 720.1971 0.0000 0.0000 24614.8148 -36876.6377 312.8083 -61491.4526 -36692.9257 311.3022 -114.7449 -120.4157 350243.1629 -2.7685 -3.4908 LDB: ============= START OF LOAD BALANCING ============== 50637.2 LDB: ============== END OF LOAD BALANCING =============== 50637.2 LDB: =============== DONE WITH MIGRATION ================ 50637.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50637.6 LDB: Largest compute 77 load 0.040259 is 12.2% of average load 0.329163 LDB: Average compute 0.012418 is 3.8% of average load 0.329163 LDB: TIME 50637.6 LOAD: AVG 0.329163 MAX 0.351561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50637.6 LOAD: AVG 0.329163 MAX 0.351561 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50637.6 LOAD: AVG 0.329163 MAX 0.347785 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50637.6 LDB: =============== DONE WITH MIGRATION ================ 50637.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43921000 196.828 249.268 312.852 249.268 -169.228 -166.404 312.852 -166.404 -299.512 GPRESSURE: 43921000 117.528 274.178 221.119 475.367 -102.605 -264.647 347.939 -192.166 -271.458 PRESSAVG: 43921000 27.6748 9.59385 -16.1339 9.59385 -49.0354 19.7301 -16.1339 19.7301 -25.6108 GPRESSAVG: 43921000 27.2971 10.4421 -18.0971 9.16443 -49.0965 20.0029 -16.0363 20.13 -24.3408 TIMING: 43921000 CPU: 50636, 0.00964101/step Wall: 50636, 0.00964101/step, 16.2799 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43921000 1877.3908 10439.1084 6887.9557 88.5989 -81517.1624 583.9057 0.0000 0.0000 24505.6011 -37134.6018 311.4204 -61640.2029 -36964.1895 309.7220 -90.6373 -85.5114 351394.7664 -15.6571 -15.3801 PRESSURE: 43921500 143.898 225.332 61.0956 225.332 247.147 -85.9085 61.0956 -85.9085 -245.589 GPRESSURE: 43921500 58.634 283.264 -85.4297 262.06 321.135 -65.9444 85.7871 -40.0187 -144.842 PRESSAVG: 43921500 54.8184 -22.6345 32.0676 -22.6345 -78.6965 -69.8685 32.0676 -69.8685 -4.56661 GPRESSAVG: 43921500 52.6484 -20.9243 32.3871 -22.5821 -78.0546 -68.6987 31.6295 -70.6978 -4.51312 TIMING: 43921500 CPU: 50640.8, 0.00960379/step Wall: 50640.8, 0.00960379/step, 16.2157 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43921500 1928.3316 10390.9002 6860.3432 95.9256 -81339.4596 591.4969 0.0000 0.0000 24446.2534 -37026.2087 310.6662 -61472.4622 -36851.6772 310.6334 48.4854 78.3089 350221.5204 -9.4816 -9.9731 PRESSURE: 43922000 -361.825 -181.101 97.7302 -181.101 -342.948 -125.319 97.7302 -125.319 156.754 GPRESSURE: 43922000 -322.146 -181.099 -46.9735 -295.434 -250.925 -194.768 95.1956 -152.203 83.8834 PRESSAVG: 43922000 -20.1217 -69.3096 5.07589 -69.3096 5.41503 -65.9468 5.07589 -65.9468 3.61186 GPRESSAVG: 43922000 -19.6024 -70.4376 7.07722 -70.7138 5.67566 -67.6707 5.87996 -64.88 1.44829 TIMING: 43922000 CPU: 50645.6, 0.00962599/step Wall: 50645.6, 0.00962599/step, 16.2519 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43922000 1903.2509 10389.7596 6830.6744 92.5279 -81392.3138 628.2712 0.0000 0.0000 24521.4987 -37026.3311 311.6224 -61547.8299 -36844.9122 310.5037 -182.6728 -163.0625 349707.7923 -3.6983 -4.1595 PRESSURE: 43922500 -399.186 -112.883 -8.79909 -112.883 -5.65295 -59.0922 -8.79909 -59.0922 -254.328 GPRESSURE: 43922500 -297.483 -24.1096 -148.851 -92.9235 -16.5333 -69.0523 59.0141 -139.784 -281.624 PRESSAVG: 43922500 -7.72416 -54.3091 5.0688 -54.3091 -39.8089 -51.6516 5.0688 -51.6516 18.8722 GPRESSAVG: 43922500 -7.27161 -53.5233 3.28328 -53.9451 -38.7579 -49.7685 2.69244 -52.6514 19.4134 TIMING: 43922500 CPU: 50650.4, 0.0095886/step Wall: 50650.4, 0.0095886/step, 16.1874 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43922500 1838.2427 10502.7264 6851.5226 87.3621 -81319.3744 624.4007 0.0000 0.0000 24491.5721 -36923.5478 311.2421 -61415.1200 -36746.8756 310.1096 -219.7224 -198.5468 351228.6595 -9.5536 -8.8721 LDB: ============= START OF LOAD BALANCING ============== 50652.6 LDB: ============== END OF LOAD BALANCING =============== 50652.6 LDB: =============== DONE WITH MIGRATION ================ 50652.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50653 LDB: Largest compute 2464 load 0.041503 is 12.5% of average load 0.330814 LDB: Average compute 0.012452 is 3.8% of average load 0.330814 LDB: TIME 50653 LOAD: AVG 0.330814 MAX 0.355429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50653 LOAD: AVG 0.330814 MAX 0.355429 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50653 LOAD: AVG 0.330814 MAX 0.350338 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50653 LDB: =============== DONE WITH MIGRATION ================ 50653 Info: useSync: 1 useProxySync: 0 PRESSURE: 43923000 -78.6416 410.14 414.455 410.14 57.3792 -199.471 414.455 -199.471 326.019 GPRESSURE: 43923000 58.2789 385.274 382.559 392.896 130.114 -339.691 356.004 -260.836 178.972 PRESSAVG: 43923000 42.0855 12.7748 14.4203 12.7748 -42.5855 -0.70178 14.4203 -0.70178 -7.74685 GPRESSAVG: 43923000 41.3564 12.4403 14.0024 10.6734 -43.2449 -1.54528 15.1751 -0.914107 -7.30912 TIMING: 43923000 CPU: 50655.2, 0.00964226/step Wall: 50655.2, 0.00964226/step, 16.2767 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43923000 1940.1836 10456.5040 6855.4217 88.5227 -81440.1715 525.7157 0.0000 0.0000 24471.9800 -37101.8439 310.9931 -61573.8239 -36915.5521 310.7696 101.5854 122.4550 349901.2687 -2.7489 -3.0659 PRESSURE: 43923500 496.987 -80.5524 -334.403 -80.5524 -25.8939 -134.644 -334.403 -134.644 -411.013 GPRESSURE: 43923500 446.76 -40.6405 -234.323 -55.9687 -36.4864 -190.157 -437.769 -40.9804 -303.018 PRESSAVG: 43923500 -22.9113 -1.83041 12.3356 -1.83041 36.6035 -68.2209 12.3356 -68.2209 -5.25915 GPRESSAVG: 43923500 -20.7189 -2.06036 13.7756 -0.892 36.4707 -68.2134 12.5126 -67.3514 -3.39565 TIMING: 43923500 CPU: 50660, 0.00961169/step Wall: 50660, 0.00961169/step, 16.2237 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43923500 1898.6006 10383.0012 6862.2260 79.6611 -81487.8431 623.0313 0.0000 0.0000 24364.0373 -37277.2857 309.6214 -61641.3229 -37102.8046 308.8567 20.0267 35.7520 351157.7040 2.8110 4.1187 PRESSURE: 43924000 481.15 394.725 18.3506 394.725 98.8903 -31.7078 18.3506 -31.7078 -332.942 GPRESSURE: 43924000 538.786 251.66 109.615 466.726 119.332 -27.8956 -71.4089 -41.8646 -372.883 PRESSAVG: 43924000 7.10777 -47.2624 20.58 -47.2624 -62.5055 -102.795 20.58 -102.795 13.1739 GPRESSAVG: 43924000 5.40063 -47.5725 17.9724 -47.9375 -63.6889 -101.614 22.2607 -103.088 13.1528 TIMING: 43924000 CPU: 50664.9, 0.00970843/step Wall: 50664.9, 0.00970843/step, 16.3857 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43924000 1899.6546 10525.7906 6857.0033 92.4225 -81811.3256 807.8312 0.0000 0.0000 24386.1095 -37242.5138 309.9019 -61628.6232 -37070.6276 309.5921 82.3661 95.0784 349405.2079 -14.0746 -15.0452 LDB: ============= START OF LOAD BALANCING ============== 50668 LDB: ============== END OF LOAD BALANCING =============== 50668 LDB: =============== DONE WITH MIGRATION ================ 50668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50668.4 LDB: Largest compute 2463 load 0.045128 is 13.6% of average load 0.331912 LDB: Average compute 0.012501 is 3.8% of average load 0.331912 LDB: TIME 50668.4 LOAD: AVG 0.331912 MAX 0.35345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50668.4 LOAD: AVG 0.331912 MAX 0.35345 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50668.4 LOAD: AVG 0.331912 MAX 0.351509 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50668.4 LDB: =============== DONE WITH MIGRATION ================ 50668.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43924500 -358.741 -34.0254 -267.969 -34.0254 -756.92 -148.082 -267.969 -148.082 -111.847 GPRESSURE: 43924500 -363.94 -111.128 -246.229 -177.97 -629.689 39.6177 -65.2942 -130.12 -140.917 PRESSAVG: 43924500 33.2858 2.7892 4.02982 2.7892 -12.0448 22.0533 4.02982 22.0533 6.07014 GPRESSAVG: 43924500 33.3777 1.41129 4.5669 0.488707 -12.2469 21.5565 2.99799 22.3447 6.6499 TIMING: 43924500 CPU: 50669.7, 0.00972498/step Wall: 50669.7, 0.00972498/step, 16.4123 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43924500 1903.2555 10578.6726 6821.5913 79.0954 -81522.2094 810.5915 0.0000 0.0000 24552.2209 -36776.7823 312.0128 -61329.0032 -36594.0984 312.0455 -409.1693 -378.1818 351756.8547 9.1037 9.2602 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 -636.186 37.6881 83.6278 37.6881 -216.637 148.287 83.6278 148.287 -338.527 GPRESSURE: 43925000 -512.691 -190.472 90.367 102.216 -259.265 -60.7496 28.3625 259.618 -369.066 PRESSAVG: 43925000 19.2123 1.631 -41.3618 1.631 -27.3161 28.6331 -41.3618 28.6331 -4.79615 GPRESSAVG: 43925000 18.6746 1.91812 -42.0708 2.49436 -28.0751 29.1809 -41.4951 30.9189 -5.12358 TIMING: 43925000 CPU: 50674.6, 0.00967919/step Wall: 50674.6, 0.00967919/step, 16.3336 hours remaining, 3945.199219 MB of memory 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 1868.2360 10427.9542 6883.4443 90.7472 -81264.9614 581.8555 0.0000 0.0000 24439.6915 -36973.0327 310.5828 -61412.7242 -36797.0338 311.1642 -397.1166 -380.3409 351532.4870 -4.3000 -4.8414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43925000 PRESSURE: 43925500 85.9652 3.77709 71.2667 3.77709 -297.594 55.5998 71.2667 55.5998 40.6458 GPRESSURE: 43925500 82.5763 6.03372 147.629 116.817 -221.17 -145.91 192.374 67.6486 19.1631 PRESSAVG: 43925500 27.2461 12.8658 -15.9091 12.8658 6.22297 -55.3897 -15.9091 -55.3897 -8.21396 GPRESSAVG: 43925500 26.6231 13.7305 -14.8066 11.2129 8.01923 -55.4744 -15.3652 -56.9055 -9.33642 TIMING: 43925500 CPU: 50679.4, 0.00969737/step Wall: 50679.4, 0.00969737/step, 16.363 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43925500 1917.2554 10594.9603 6814.4430 92.9719 -81474.0112 727.5934 0.0000 0.0000 24399.9720 -36926.8153 310.0780 -61326.7873 -36744.1644 311.1890 -56.9942 -39.8101 350948.2084 8.4184 8.4353 LDB: ============= START OF LOAD BALANCING ============== 50683.5 LDB: ============== END OF LOAD BALANCING =============== 50683.5 LDB: =============== DONE WITH MIGRATION ================ 50683.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50683.9 LDB: Largest compute 77 load 0.045872 is 13.9% of average load 0.330050 LDB: Average compute 0.012460 is 3.8% of average load 0.330050 LDB: TIME 50683.9 LOAD: AVG 0.33005 MAX 0.352868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50683.9 LOAD: AVG 0.33005 MAX 0.352868 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50683.9 LOAD: AVG 0.33005 MAX 0.349601 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50683.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50683.9 PRESSURE: 43926000 409.872 -264.39 61.0234 -264.39 72.7227 -82.0176 61.0234 -82.0176 88.5851 GPRESSURE: 43926000 407.089 -76.4636 -82.4058 -239.731 -18.6406 129.979 258.778 -41.5582 223.113 PRESSAVG: 43926000 12.5128 51.5743 -13.3649 51.5743 0.0854675 -38.5689 -13.3649 -38.5689 22.3195 GPRESSAVG: 43926000 11.5164 50.8957 -12.8812 51.8017 -1.53692 -37.2084 -15.448 -37.983 22.0431 TIMING: 43926000 CPU: 50684.3, 0.00972236/step Wall: 50684.3, 0.00972236/step, 16.4038 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43926000 1904.3616 10512.1602 6899.3269 82.1570 -81366.9231 708.6074 0.0000 0.0000 24168.6226 -37091.6874 307.1380 -61260.3100 -36911.7517 311.3456 190.3933 203.8540 349851.7971 11.6392 10.6742 PRESSURE: 43926500 -342.347 -220.156 -183.757 -220.156 485.539 -51.559 -183.757 -51.559 -31.6977 GPRESSURE: 43926500 -384.506 -3.67623 -162.38 -94.5056 634.203 -42.0221 -321.86 -19.6035 -40.0547 PRESSAVG: 43926500 43.8074 14.7317 80.108 14.7317 -0.697023 5.92476 80.108 5.92476 25.2599 GPRESSAVG: 43926500 45.2429 13.0901 80.5792 16.3032 -0.11626 6.50559 80.5885 3.18723 23.3891 TIMING: 43926500 CPU: 50689.1, 0.0097111/step Wall: 50689.1, 0.00971109/step, 16.3834 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43926500 1916.5771 10340.5522 6864.0723 97.2844 -81584.6317 781.4594 0.0000 0.0000 24506.2162 -37078.4701 311.4282 -61584.6863 -36903.3130 311.0590 37.1647 69.8809 350901.2843 22.7901 22.8386 PRESSURE: 43927000 35.8984 64.1496 -254.24 64.1496 251.993 118.988 -254.24 118.988 233.533 GPRESSURE: 43927000 -1.25688 -12.4358 -224.96 146.075 287.298 28.1443 -228.867 61.6274 302.787 PRESSAVG: 43927000 47.7708 -23.0409 75.9825 -23.0409 -31.1396 -12.2908 75.9825 -12.2908 -0.739186 GPRESSAVG: 43927000 46.5909 -22.8631 77.4402 -26.3498 -32.7771 -12.3951 75.9546 -12.8962 -0.801937 TIMING: 43927000 CPU: 50693.9, 0.00962673/step Wall: 50693.9, 0.00962673/step, 16.2398 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43927000 1915.4608 10473.2097 6847.3557 74.0300 -81635.8098 781.0461 0.0000 0.0000 24301.9113 -37242.7962 308.8319 -61544.7075 -37081.0007 309.4264 173.8081 196.2760 349793.4969 5.2973 4.3373 LDB: ============= START OF LOAD BALANCING ============== 50699.1 LDB: ============== END OF LOAD BALANCING =============== 50699.1 LDB: =============== DONE WITH MIGRATION ================ 50699.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50699.4 LDB: Largest compute 2464 load 0.042466 is 12.9% of average load 0.329227 LDB: Average compute 0.012473 is 3.8% of average load 0.329227 LDB: TIME 50699.4 LOAD: AVG 0.329227 MAX 0.35677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50699.4 LOAD: AVG 0.329227 MAX 0.35677 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50699.4 LOAD: AVG 0.329227 MAX 0.347892 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50699.4 LDB: =============== DONE WITH MIGRATION ================ 50699.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43927500 415.516 -84.5577 -70.6909 -84.5577 -514.119 -123.947 -70.6909 -123.947 -0.303761 GPRESSURE: 43927500 373.858 -237.514 -132.226 -43.4269 -380.734 66.1475 7.20224 69.5664 -33.3263 PRESSAVG: 43927500 23.3635 -20.3834 45.1611 -20.3834 10.282 -2.78651 45.1611 -2.78651 -8.93766 GPRESSAVG: 43927500 23.7643 -19.133 44.1307 -18.9722 9.40051 -1.33755 45.7305 -2.59601 -8.89533 TIMING: 43927500 CPU: 50698.8, 0.00970857/step Wall: 50698.8, 0.00970857/step, 16.3765 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43927500 1888.3887 10389.8584 6842.8801 90.0053 -81230.2361 474.6787 0.0000 0.0000 24670.8995 -36873.5255 313.5210 -61544.4250 -36691.0936 310.3336 -32.9688 -13.4006 349679.0901 8.2359 8.0898 PRESSURE: 43928000 194.898 -232.983 230.507 -232.983 260.778 -16.2783 230.507 -16.2783 462.334 GPRESSURE: 43928000 298.66 -244.638 220.458 -355.558 305.6 38.0182 259.1 -175.301 423.98 PRESSAVG: 43928000 55.9057 -5.78822 30.5069 -5.78822 6.1016 -118.427 30.5069 -118.427 5.08676 GPRESSAVG: 43928000 55.9706 -6.67332 30.8302 -4.92218 5.50098 -121.087 30.6491 -118.41 6.19912 TIMING: 43928000 CPU: 50703.6, 0.00970004/step Wall: 50703.6, 0.00970004/step, 16.3607 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43928000 1949.1991 10407.1637 6871.8290 81.2642 -81402.6854 610.0685 0.0000 0.0000 24703.2918 -36779.8691 313.9326 -61483.1609 -36602.8129 311.5025 306.0032 342.7467 350284.7955 22.3647 22.5569 PRESSURE: 43928500 276.428 126.784 304.513 126.784 -145.457 104.776 304.513 104.776 -126.843 GPRESSURE: 43928500 263.616 112.801 396.012 42.1839 -35.2069 145.671 248.984 -61.6093 -222.531 PRESSAVG: 43928500 -23.45 -18.1901 -13.9934 -18.1901 97.7638 -91.2611 -13.9934 -91.2611 8.3892 GPRESSAVG: 43928500 -23.6191 -18.31 -12.7218 -18.9152 96.3722 -91.1576 -13.4409 -91.2396 7.49823 TIMING: 43928500 CPU: 50708.5, 0.00968715/step Wall: 50708.5, 0.00968715/step, 16.3376 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43928500 1938.0347 10526.6989 6857.4327 91.1712 -81549.2523 643.5388 0.0000 0.0000 24422.7960 -37069.5800 310.3681 -61492.3760 -36883.5569 312.4724 1.3758 1.9596 349376.2042 27.5677 26.7504 LDB: ============= START OF LOAD BALANCING ============== 50714.6 LDB: ============== END OF LOAD BALANCING =============== 50714.6 LDB: =============== DONE WITH MIGRATION ================ 50714.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50715 LDB: Largest compute 2464 load 0.043518 is 13.1% of average load 0.330962 LDB: Average compute 0.012474 is 3.8% of average load 0.330962 LDB: TIME 50715 LOAD: AVG 0.330962 MAX 0.360113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50715 LOAD: AVG 0.330962 MAX 0.360113 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50715 LOAD: AVG 0.330962 MAX 0.349895 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50715 LDB: =============== DONE WITH MIGRATION ================ 50715 Info: useSync: 1 useProxySync: 0 PRESSURE: 43929000 -106.477 229.349 -327.495 229.349 -11.5109 110.342 -327.495 110.342 459.588 GPRESSURE: 43929000 40.3912 -109.001 -300.617 91.9536 -40.8112 169.247 -594.082 169.803 367.845 PRESSAVG: 43929000 26.6019 -5.76446 3.40312 -5.76446 -25.7065 -60.7272 3.40312 -60.7272 10.493 GPRESSAVG: 43929000 26.7959 -6.18418 3.00387 -5.99178 -26.3777 -61.2241 3.00421 -59.7719 10.8481 TIMING: 43929000 CPU: 50713.4, 0.00975653/step Wall: 50713.4, 0.00975653/step, 16.4533 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43929000 1907.3296 10591.0513 6858.9755 88.9783 -81517.5191 654.2646 0.0000 0.0000 24601.4157 -36815.5041 312.6380 -61416.9198 -36645.4430 310.8442 113.8668 122.4749 350540.9553 3.7961 3.7554 PRESSURE: 43929500 -615.295 -98.5161 302.222 -98.5161 -198.106 116.848 302.222 116.848 -119.366 GPRESSURE: 43929500 -367.123 58.3116 178.215 20.44 -407.504 105.134 435.304 111.858 -101.605 PRESSAVG: 43929500 66.468 39.7134 -56.6218 39.7134 -58.1834 -51.2643 -56.6218 -51.2643 -22.225 GPRESSAVG: 43929500 65.695 40.3779 -56.2825 38.493 -57.8983 -51.4116 -55.4083 -55.1804 -22.0831 TIMING: 43929500 CPU: 50718.2, 0.00970989/step Wall: 50718.2, 0.0097099/step, 16.3733 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43929500 1984.9440 10481.8636 6859.6426 96.0351 -81206.4836 444.8804 0.0000 0.0000 24595.7827 -36743.3351 312.5664 -61339.1178 -36576.2520 311.5504 -310.9224 -292.0774 350746.3485 -4.6468 -4.7621 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 484.792 -189.211 -427.079 -189.211 246.643 103.897 -427.079 103.897 358.181 GPRESSURE: 43930000 441.387 -321.351 -282.159 -204.153 272.712 77.193 -200.386 90.7604 382.592 PRESSAVG: 43930000 -10.48 -13.7573 -13.824 -13.7573 11.1724 -50.7568 -13.824 -50.7568 7.56446 GPRESSAVG: 43930000 -10.9355 -12.3484 -14.7798 -12.7426 12.8636 -49.9319 -14.8821 -53.3229 5.82382 TIMING: 43930000 CPU: 50723.1, 0.00978402/step Wall: 50723.1, 0.00978401/step, 16.4969 hours remaining, 3945.199219 MB of memory 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 1909.4390 10590.6026 6769.0314 93.7318 -81732.5089 877.7595 0.0000 0.0000 24343.8519 -37148.0926 309.3648 -61491.9446 -36981.0519 311.7129 363.2054 365.5635 349674.2384 2.7523 2.5840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43930000 PRESSURE: 43930500 -322.552 -98.3283 -325.044 -98.3283 -232.34 -143.144 -325.044 -143.144 -100.161 GPRESSURE: 43930500 -374.664 -128.66 -273.629 -54.1043 -210.456 -28.4503 -229.494 -246.119 -28.2555 PRESSAVG: 43930500 55.4073 -4.4435 -5.03198 -4.4435 -35.9863 -34.3663 -5.03198 -34.3663 27.132 GPRESSAVG: 43930500 58.0808 -4.70261 -6.63774 -5.48213 -36.0982 -34.3333 -4.90473 -33.0446 26.2477 TIMING: 43930500 CPU: 50728, 0.00981778/step Wall: 50728, 0.00981778/step, 16.5525 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43930500 1925.7339 10383.6863 6891.1647 89.9121 -81587.2631 697.3326 0.0000 0.0000 24444.1300 -37155.3035 310.6392 -61599.4335 -36982.0470 310.2738 -218.3510 -204.4585 350637.1457 15.5177 16.0768 LDB: ============= START OF LOAD BALANCING ============== 50730.2 LDB: ============== END OF LOAD BALANCING =============== 50730.2 LDB: =============== DONE WITH MIGRATION ================ 50730.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50730.6 LDB: Largest compute 2464 load 0.044286 is 13.5% of average load 0.328926 LDB: Average compute 0.012467 is 3.8% of average load 0.328926 LDB: TIME 50730.6 LOAD: AVG 0.328926 MAX 0.358614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50730.6 LOAD: AVG 0.328926 MAX 0.358614 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50730.6 LOAD: AVG 0.328926 MAX 0.348357 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50730.6 LDB: =============== DONE WITH MIGRATION ================ 50730.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43931000 -265.507 154.027 -260.513 154.027 453.59 126.724 -260.513 126.724 155.455 GPRESSURE: 43931000 -58.4687 233.289 -246.85 160.404 225.473 140.644 -374.21 65.0373 193.759 PRESSAVG: 43931000 34.9233 11.5723 -18.6815 11.5723 -32.6596 16.3243 -18.6815 16.3243 10.6135 GPRESSAVG: 43931000 34.9809 12.4288 -18.5363 12.774 -32.8433 18.7821 -19.1152 16.3249 9.21206 TIMING: 43931000 CPU: 50732.9, 0.00979736/step Wall: 50732.9, 0.00979736/step, 16.5167 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43931000 1913.2670 10358.9871 6858.1515 92.3792 -81598.3937 669.5394 0.0000 0.0000 24520.1679 -37185.9016 311.6055 -61706.0695 -36999.3948 308.8567 114.5130 120.2543 350106.6266 4.2924 3.7832 PRESSURE: 43931500 -498.977 44.7392 -152.391 44.7392 -296.313 332.933 -152.391 332.933 -155.598 GPRESSURE: 43931500 -295.411 76.2291 -161.684 88.5329 -328.313 108.398 -114.888 302.806 -234.297 PRESSAVG: 43931500 100.863 50.1896 -16.4535 50.1896 -82.7781 -8.00766 -16.4535 -8.00766 5.96345 GPRESSAVG: 43931500 101.146 49.3025 -17.6965 51.0165 -84.8462 -8.14086 -17.343 -7.43623 5.7928 TIMING: 43931500 CPU: 50737.8, 0.00973374/step Wall: 50737.8, 0.00973374/step, 16.4081 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43931500 1876.8978 10517.0134 6860.0164 88.9808 -81404.9531 564.9904 0.0000 0.0000 24234.5195 -37262.5348 307.9754 -61497.0543 -37079.2332 309.3339 -316.9627 -286.0069 350301.7260 8.0160 7.3641 PRESSURE: 43932000 -3.56099 -101.449 402.78 -101.449 -233.661 23.9508 402.78 23.9508 -594.941 GPRESSURE: 43932000 -31.2048 -56.8498 411.116 -25.8447 -300.614 101.48 425.537 5.30825 -468.072 PRESSAVG: 43932000 -3.65803 -5.76572 -58.357 -5.76572 -52.109 -0.436142 -58.357 -0.436142 -4.63182 GPRESSAVG: 43932000 -3.56365 -7.39798 -59.3291 -3.48013 -53.3962 0.27245 -58.8038 0.242086 -2.78509 TIMING: 43932000 CPU: 50742.7, 0.00974016/step Wall: 50742.7, 0.00974016/step, 16.4176 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43932000 1893.7569 10434.7492 6854.6897 103.7679 -81677.5681 620.8883 0.0000 0.0000 24362.2165 -37407.4995 309.5982 -61769.7161 -37239.6446 308.9094 -277.3879 -266.6303 351325.5695 -20.1329 -19.9150 LDB: ============= START OF LOAD BALANCING ============== 50745.8 LDB: ============== END OF LOAD BALANCING =============== 50745.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50745.8 LDB: ============= START OF LOAD BALANCING ============== 50746.2 LDB: Largest compute 77 load 0.045483 is 13.8% of average load 0.328434 LDB: Average compute 0.012429 is 3.8% of average load 0.328434 LDB: TIME 50746.2 LOAD: AVG 0.328434 MAX 0.357363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50746.2 LOAD: AVG 0.328434 MAX 0.357363 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50746.2 LOAD: AVG 0.328434 MAX 0.347534 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50746.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50746.2 PRESSURE: 43932500 -169.449 144.96 284.415 144.96 11.6478 34.4524 284.415 34.4524 -260.955 GPRESSURE: 43932500 -135.259 53.2182 409.236 -46.5464 91.5327 170.644 159.37 27.2372 -286.068 PRESSAVG: 43932500 56.7132 -50.6689 43.509 -50.6689 -81.1905 41.4469 43.509 41.4469 -16.7234 GPRESSAVG: 43932500 57.442 -51.0654 43.5298 -52.3436 -80.0185 41.8877 44.1356 41.3724 -16.8829 TIMING: 43932500 CPU: 50747.5, 0.00970348/step Wall: 50747.5, 0.00970348/step, 16.3544 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43932500 1846.3856 10502.6340 6802.4778 92.8734 -81759.5049 809.4524 0.0000 0.0000 24389.6374 -37316.0444 309.9467 -61705.6818 -37137.8234 308.5001 -139.5852 -109.9317 350886.3433 -13.7335 -13.1531 PRESSURE: 43933000 -288.792 5.12506 -39.4973 5.12506 132.046 -175.926 -39.4973 -175.926 345.038 GPRESSURE: 43933000 -202.461 197.509 -73.1026 -98.9324 203.073 -191.719 -16.6299 -292.078 276.413 PRESSAVG: 43933000 37.7307 -28.9595 -37.8264 -28.9595 -51.0177 -0.703448 -37.8264 -0.703449 -5.22708 GPRESSAVG: 43933000 36.879 -27.7933 -36.3937 -28.4886 -52.2714 -1.3592 -35.7312 -1.5679 -6.39772 TIMING: 43933000 CPU: 50752.4, 0.00969756/step Wall: 50752.4, 0.00969756/step, 16.3431 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43933000 1931.3956 10395.8769 6809.7443 92.8050 -81845.1431 633.2648 0.0000 0.0000 24681.8258 -37300.2307 313.6599 -61982.0565 -37118.0922 311.3724 62.7638 92.3416 349080.9570 -6.1714 -7.2634 PRESSURE: 43933500 304.148 218.055 -161.696 218.055 433.9 83.7148 -161.696 83.7148 775.972 GPRESSURE: 43933500 307.425 9.23082 -39.096 253.602 502.867 126.425 -224.917 290.51 803.609 PRESSAVG: 43933500 49.2647 34.4398 -28.2254 34.4398 -51.2323 2.08818 -28.2254 2.08818 23.8951 GPRESSAVG: 43933500 49.9395 35.8618 -28.7448 34.9075 -48.9027 3.39521 -27.5083 1.9171 22.6519 TIMING: 43933500 CPU: 50757.2, 0.0096505/step Wall: 50757.2, 0.0096505/step, 16.2624 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43933500 1872.5700 10395.0092 6852.6561 95.1540 -81515.1724 666.5719 0.0000 0.0000 24442.8413 -37190.3700 310.6228 -61633.2112 -37002.0288 309.9177 504.6732 537.9669 348997.2798 7.3092 7.8962 LDB: ============= START OF LOAD BALANCING ============== 50761.3 LDB: ============== END OF LOAD BALANCING =============== 50761.3 LDB: =============== DONE WITH MIGRATION ================ 50761.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50761.7 LDB: Largest compute 2464 load 0.045324 is 13.7% of average load 0.330877 LDB: Average compute 0.012478 is 3.8% of average load 0.330877 LDB: TIME 50761.7 LOAD: AVG 0.330877 MAX 0.363716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50761.7 LOAD: AVG 0.330877 MAX 0.363716 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50761.7 LOAD: AVG 0.330877 MAX 0.349555 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50761.7 LDB: =============== DONE WITH MIGRATION ================ 50761.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43934000 709.648 -269.899 64.1787 -269.899 -255.676 -568.326 64.1787 -568.326 -442.591 GPRESSURE: 43934000 646.43 -188.526 -6.35417 -306.989 -67.0347 -440.274 86.8595 -550.742 -502.201 PRESSAVG: 43934000 10.0197 -16.6255 -72.2453 -16.6255 -13.1595 54.0365 -72.2453 54.0365 -29.7109 GPRESSAVG: 43934000 9.78258 -17.1413 -72.7126 -17.2176 -12.0108 53.7648 -71.5287 52.9016 -28.5661 TIMING: 43934000 CPU: 50762.1, 0.00976927/step Wall: 50762.1, 0.00976927/step, 16.4612 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43934000 1917.2139 10350.1734 6805.8253 80.8871 -81173.3610 437.0086 0.0000 0.0000 24410.8367 -37171.4159 310.2161 -61582.2526 -36994.5273 310.2958 3.7940 25.7317 350349.4433 -10.9502 -10.2648 PRESSURE: 43934500 475.312 -89.358 -125.7 -89.358 722.975 90.618 -125.7 90.618 171.943 GPRESSURE: 43934500 555.455 104.118 -186.096 10.3332 612.29 104.491 -350.595 -35.5052 214.406 PRESSAVG: 43934500 56.7609 5.40942 -79.6633 5.40942 4.7576 -0.497539 -79.6633 -0.497539 -45.1344 GPRESSAVG: 43934500 55.8229 5.25855 -78.2466 6.68528 4.85828 0.467292 -82.687 0.837284 -44.3935 TIMING: 43934500 CPU: 50766.9, 0.00972312/step Wall: 50766.9, 0.00972312/step, 16.3821 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43934500 1847.4262 10250.3797 6839.8357 91.4680 -81626.8238 839.4319 0.0000 0.0000 24325.5331 -37432.7492 309.1320 -61758.2822 -37260.6788 309.2994 456.7432 460.7170 349541.1981 5.4614 5.4292 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 -314.627 302.869 0.851389 302.869 -658.239 187.425 0.851389 187.425 -627.114 GPRESSURE: 43935000 -235.14 314.884 156.388 137.969 -679.527 71.2478 -126.135 237.555 -653.636 PRESSAVG: 43935000 8.08859 64.2119 4.05916 64.2119 -74.7138 32.3417 4.05916 32.3417 -2.84148 GPRESSAVG: 43935000 9.3758 63.8603 3.69355 63.5013 -74.0181 30.5446 1.81106 32.3805 -3.91595 TIMING: 43935000 CPU: 50771.8, 0.00976292/step Wall: 50771.8, 0.00976292/step, 16.4478 hours remaining, 3945.199219 MB of memory 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 1922.4453 10270.9122 6823.8481 86.2680 -81180.4191 385.7363 0.0000 0.0000 24290.9593 -37400.2500 308.6927 -61691.2093 -37222.0102 308.0871 -533.3267 -522.7678 351231.1872 -23.1556 -22.8527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43935000 LDB: ============= START OF LOAD BALANCING ============== 50776.9 LDB: ============== END OF LOAD BALANCING =============== 50776.9 LDB: =============== DONE WITH MIGRATION ================ 50776.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50777.3 LDB: Largest compute 2523 load 0.040538 is 12.3% of average load 0.330741 LDB: Average compute 0.012455 is 3.8% of average load 0.330741 LDB: TIME 50777.3 LOAD: AVG 0.330741 MAX 0.350414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50777.3 LOAD: AVG 0.330741 MAX 0.350414 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50777.3 LOAD: AVG 0.330741 MAX 0.350414 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50777.3 LDB: =============== DONE WITH MIGRATION ================ 50777.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43935500 3.51203 -224.552 220.99 -224.552 -163.002 84.9577 220.99 84.9577 558.466 GPRESSURE: 43935500 115.289 -406.202 290.875 -353.726 -107.541 89.4964 144.376 38.6542 418.671 PRESSAVG: 43935500 -9.56415 -42.3525 -18.3296 -42.3525 -47.7475 33.1567 -18.3296 33.1567 13.5997 GPRESSAVG: 43935500 -8.7609 -44.4229 -17.6737 -40.7731 -48.2925 34.4043 -19.554 33.6069 15.1318 TIMING: 43935500 CPU: 50776.7, 0.00976218/step Wall: 50776.7, 0.00976218/step, 16.4452 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43935500 1866.0405 10366.2625 6820.5395 88.4193 -81102.6283 478.3968 0.0000 0.0000 24236.8419 -37246.1277 308.0049 -61482.9696 -37076.8744 309.0448 132.9920 142.1398 350287.8802 -14.5707 -13.9739 PRESSURE: 43936000 -433.848 102.113 103.837 102.113 -141.798 101.432 103.837 101.432 -322.748 GPRESSURE: 43936000 -469.845 -9.27353 145.279 12.0545 -127.293 95.6657 131.704 123.264 -252.537 PRESSAVG: 43936000 36.8528 -7.97389 -20.8324 -7.97389 -74.5376 50.3482 -20.8324 50.3482 10.0858 GPRESSAVG: 43936000 40.2487 -9.62939 -22.68 -7.9732 -73.399 52.4415 -20.639 51.3788 8.96204 TIMING: 43936000 CPU: 50781.6, 0.0097486/step Wall: 50781.6, 0.00974861/step, 16.421 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43936000 1898.5428 10452.9452 6828.2156 97.2541 -81456.9137 657.2020 0.0000 0.0000 24490.6628 -37032.0912 311.2305 -61522.7540 -36859.3236 309.6752 -299.4649 -283.2249 350216.9528 -9.1996 -8.0627 PRESSURE: 43936500 -200.439 109.039 489.291 109.039 -721.126 -121.067 489.291 -121.067 -470.688 GPRESSURE: 43936500 -175.131 108.731 419.972 11.6006 -713.396 -189.707 373.688 -229.986 -482.892 PRESSAVG: 43936500 81.3667 -18.8389 -34.9435 -18.8389 -80.6032 26.1221 -34.9435 26.1221 10.2955 GPRESSAVG: 43936500 80.8791 -16.4385 -35.1806 -18.5022 -81.0267 26.3392 -35.0488 24.1977 11.4478 TIMING: 43936500 CPU: 50786.4, 0.00968755/step Wall: 50786.4, 0.00968755/step, 16.3168 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43936500 1887.4342 10334.6860 6797.8845 86.1378 -81044.6531 314.7129 0.0000 0.0000 24193.4875 -37430.3101 307.4540 -61623.7976 -37243.7814 309.0599 -464.0843 -457.1397 350526.9798 3.6863 3.7667 LDB: ============= START OF LOAD BALANCING ============== 50792.5 LDB: ============== END OF LOAD BALANCING =============== 50792.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50792.5 LDB: ============= START OF LOAD BALANCING ============== 50792.9 LDB: Largest compute 77 load 0.042890 is 13.0% of average load 0.329611 LDB: Average compute 0.012476 is 3.8% of average load 0.329611 LDB: TIME 50792.9 LOAD: AVG 0.329611 MAX 0.354183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50792.9 LOAD: AVG 0.329611 MAX 0.354183 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50792.9 LOAD: AVG 0.329611 MAX 0.348955 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50792.9 LDB: =============== DONE WITH MIGRATION ================ 50792.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43937000 336.497 -43.2407 -70.9231 -43.2407 70.4345 257.535 -70.9231 257.535 -492.071 GPRESSURE: 43937000 431.616 17.7512 -55.01 57.9326 -80.7936 283.965 -4.85865 89.5763 -391.113 PRESSAVG: 43937000 113.183 -27.8773 1.98896 -27.8773 -101.196 -28.3044 1.98896 -28.3044 9.99729 GPRESSAVG: 43937000 111.846 -31.7943 1.14896 -29.7452 -102.749 -28.3315 2.99637 -27.5955 11.6857 TIMING: 43937000 CPU: 50791.3, 0.00975498/step Wall: 50791.3, 0.00975498/step, 16.429 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43937000 1915.2472 10344.8030 6804.6551 107.6846 -81563.3402 682.7804 0.0000 0.0000 24418.9001 -37289.2699 310.3186 -61708.1699 -37104.2742 308.8948 -28.3798 -13.4299 349938.2091 7.3282 6.9278 PRESSURE: 43937500 556.403 -113.17 114.107 -113.17 575.299 -157.326 114.107 -157.326 11.6981 GPRESSURE: 43937500 483.932 -130.1 143.747 -137.713 555.068 -110.577 -74.2809 -44.6503 105.82 PRESSAVG: 43937500 88.5909 -9.40791 -5.09808 -9.40791 -90.4625 -24.8773 -5.09808 -24.8773 -8.43546 GPRESSAVG: 43937500 88.138 -11.4706 -4.38166 -8.19988 -89.2602 -24.6892 -7.88007 -25.4264 -8.40169 TIMING: 43937500 CPU: 50796.1, 0.00970374/step Wall: 50796.1, 0.00970374/step, 16.3414 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43937500 1959.5783 10441.0652 6850.1785 87.6681 -81523.7143 720.6737 0.0000 0.0000 24300.9990 -37163.5516 308.8203 -61464.5506 -36978.8494 310.2642 381.1331 381.6070 348542.6877 -3.4357 -3.1746 PRESSURE: 43938000 -327.058 -126.321 156.518 -126.321 -137.94 -270.754 156.518 -270.754 -49.9523 GPRESSURE: 43938000 -272.127 -311.738 236.691 -326.416 -76.4095 -285.041 310.872 -298.219 -134.282 PRESSAVG: 43938000 45.701 -4.14939 37.1285 -4.14939 -57.8756 -51.0721 37.1285 -51.0721 13.0052 GPRESSAVG: 43938000 46.8975 -2.63708 36.9111 -4.85728 -58.7957 -52.6593 39.5191 -51.012 13.2885 TIMING: 43938000 CPU: 50801, 0.00966933/step Wall: 50801, 0.00966933/step, 16.2821 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43938000 1915.2398 10360.6781 6891.1215 89.8511 -81203.4458 456.9596 0.0000 0.0000 24633.2947 -36856.3010 313.0431 -61489.5957 -36671.5571 311.2701 -171.6501 -160.9393 351596.1336 0.2769 0.4634 PRESSURE: 43938500 -97.2565 -64.5918 -28.0146 -64.5918 239.576 -96.1836 -28.0146 -96.1836 366.477 GPRESSURE: 43938500 -31.6189 -126.122 8.28706 -31.5781 211.866 -69.3777 -35.5715 18.1797 350.373 PRESSAVG: 43938500 9.49589 1.38063 15.3883 1.38063 -86.2312 -23.0914 15.3883 -23.0914 -8.45465 GPRESSAVG: 43938500 10.4773 1.1348 15.4615 3.89029 -85.1047 -22.8687 14.0448 -22.0043 -9.13724 TIMING: 43938500 CPU: 50805.8, 0.00964724/step Wall: 50805.8, 0.00964724/step, 16.2435 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43938500 1876.1585 10393.5458 6857.4392 81.2337 -81408.3208 707.7125 0.0000 0.0000 24237.8120 -37254.4191 308.0173 -61492.2311 -37075.9736 310.8434 169.5987 176.8733 351823.8961 -28.3966 -27.9216 LDB: ============= START OF LOAD BALANCING ============== 50808 LDB: ============== END OF LOAD BALANCING =============== 50808 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50808 LDB: ============= START OF LOAD BALANCING ============== 50808.4 LDB: Largest compute 2463 load 0.043082 is 13.1% of average load 0.329677 LDB: Average compute 0.012425 is 3.8% of average load 0.329677 LDB: TIME 50808.4 LOAD: AVG 0.329677 MAX 0.351755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50808.4 LOAD: AVG 0.329677 MAX 0.351755 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50808.4 LOAD: AVG 0.329677 MAX 0.348192 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50808.4 LDB: =============== DONE WITH MIGRATION ================ 50808.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43939000 -684.411 17.1746 -443.457 17.1746 -90.8975 -237.149 -443.457 -237.149 -10.535 GPRESSURE: 43939000 -560.505 19.0861 -406.964 35.4638 -56.1005 74.6048 -333.227 -204.88 -93.4264 PRESSAVG: 43939000 109.311 -2.002 -26.7332 -2.002 -50.7239 51.8428 -26.7332 51.8428 -11.2939 GPRESSAVG: 43939000 110.944 -1.81022 -25.2011 -1.95884 -52.3883 52.5464 -24.8109 51.1751 -10.9923 TIMING: 43939000 CPU: 50810.7, 0.00970073/step Wall: 50810.7, 0.00970073/step, 16.3323 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43939000 1906.1252 10439.8098 6872.0902 80.0702 -81468.9638 642.4817 0.0000 0.0000 24422.7327 -37105.6541 310.3673 -61528.3867 -36921.7997 309.8344 -261.9478 -236.6773 350736.3228 15.7643 15.8545 PRESSURE: 43939500 -35.6381 110.3 -266.561 110.3 -4.29162 200.771 -266.561 200.771 231.379 GPRESSURE: 43939500 112.416 89.4373 -244.138 171.174 55.0901 73.0789 -92.6889 -52.122 120.688 PRESSAVG: 43939500 58.8125 -35.5476 -4.55846 -35.5476 -60.8616 -26.2321 -4.55846 -26.2321 8.75114 GPRESSAVG: 43939500 56.6319 -35.6077 -4.68993 -35.8022 -60.0801 -27.8217 -3.51333 -25.0769 8.18308 TIMING: 43939500 CPU: 50815.5, 0.00966081/step Wall: 50815.5, 0.00966081/step, 16.2637 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43939500 1893.4480 10448.4773 6778.6566 96.4525 -81574.5874 660.1661 0.0000 0.0000 24428.6010 -37268.7859 310.4418 -61697.3869 -37089.6934 310.2531 63.8165 96.0646 350602.6595 2.2340 1.5783 WRITING COORDINATES TO DCD FILE AT STEP 43940000 WRITING COORDINATES TO RESTART FILE AT STEP 43940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43940000 -18.339 -53.5999 -337.215 -53.5999 -435.301 -268.864 -337.215 -268.864 -220.529 GPRESSURE: 43940000 -146.355 -36.4295 -270.592 -21.1481 -417.417 -367.463 -156.182 -287.295 -59.2151 PRESSAVG: 43940000 34.4718 6.17171 -68.7725 6.17171 -7.18187 -47.4994 -68.7725 -47.4994 24.2634 GPRESSAVG: 43940000 32.738 5.43169 -68.1571 6.18341 -7.30136 -46.9213 -69.0064 -45.9422 24.7513 TIMING: 43940000 CPU: 50820.4, 0.00977113/step Wall: 50820.4, 0.00977113/step, 16.4481 hours remaining, 3945.199219 MB of memory 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 1940.5292 10440.5209 6862.6514 82.3133 -81569.7196 646.5758 0.0000 0.0000 24465.1026 -37132.0264 310.9057 -61597.1289 -36956.6652 309.8414 -224.7231 -207.6625 350493.3040 17.1844 16.7293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43940000 WRITING VELOCITIES TO RESTART FILE AT STEP 43940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 50823.5 LDB: ============== END OF LOAD BALANCING =============== 50823.5 LDB: =============== DONE WITH MIGRATION ================ 50823.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50823.9 LDB: Largest compute 2561 load 0.041907 is 12.7% of average load 0.330577 LDB: Average compute 0.012493 is 3.8% of average load 0.330577 LDB: TIME 50823.9 LOAD: AVG 0.330577 MAX 0.354768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50823.9 LOAD: AVG 0.330577 MAX 0.354768 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50823.9 LOAD: AVG 0.330577 MAX 0.349689 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50823.9 LDB: =============== DONE WITH MIGRATION ================ 50823.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43940500 -123.436 122.723 -402.194 122.723 237.588 -42.9275 -402.194 -42.9275 -518.185 GPRESSURE: 43940500 -26.9479 152.467 -240.656 -27.9036 54.2335 -87.5554 -418.683 -164.979 -365.292 PRESSAVG: 43940500 13.8739 -41.8402 -23.8109 -41.8402 -35.5115 -30.6861 -23.8109 -30.6861 19.9851 GPRESSAVG: 43940500 14.4743 -40.7096 -22.1631 -42.9015 -34.5296 -28.9302 -25.2671 -30.8835 18.5863 TIMING: 43940500 CPU: 50825.3, 0.00979138/step Wall: 50825.3, 0.00979138/step, 16.4808 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43940500 1879.8107 10511.8517 6846.3133 83.1287 -81308.1408 506.5765 0.0000 0.0000 24550.5469 -36929.9130 311.9915 -61480.4599 -36754.4338 309.8731 -134.6780 -112.6689 349034.9840 -0.5508 -0.4897 PRESSURE: 43941000 539.926 -180.894 -66.4969 -180.894 532.009 -443.141 -66.4969 -443.141 23.0266 GPRESSURE: 43941000 540.621 -63.7473 -218.985 -155.345 505.013 -473.372 152.675 -479.711 150.579 PRESSAVG: 43941000 52.3951 -17.933 -34.4623 -17.933 -20.4668 2.45545 -34.4623 2.45545 7.06178 GPRESSAVG: 43941000 51.5589 -17.7947 -34.7704 -18.8865 -19.9231 1.99577 -36.0293 1.40407 5.97954 TIMING: 43941000 CPU: 50830.1, 0.00968797/step Wall: 50830.1, 0.00968797/step, 16.3054 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43941000 1876.7774 10403.0967 6902.5683 93.0431 -81660.9359 791.7705 0.0000 0.0000 24394.4640 -37199.2160 310.0080 -61593.6801 -37026.0551 310.5931 364.9872 398.7377 348915.4941 12.9967 12.5384 PRESSURE: 43941500 -841.539 513.415 257.351 513.415 -328.953 -8.96219 257.351 -8.96219 -704.084 GPRESSURE: 43941500 -846.994 477.142 399.485 322.567 -286.527 39.3781 79.9804 -3.89968 -724.437 PRESSAVG: 43941500 -23.3036 -16.9372 32.203 -16.9372 -9.26005 -8.85312 32.203 -8.85312 -5.78773 GPRESSAVG: 43941500 -23.1675 -16.0952 32.9234 -18.0922 -11.4524 -9.79559 32.2178 -7.41275 -5.16678 TIMING: 43941500 CPU: 50835, 0.00971938/step Wall: 50835, 0.00971938/step, 16.3569 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43941500 1921.4631 10366.3407 6874.2739 79.4303 -81480.6797 503.0139 0.0000 0.0000 24284.5498 -37451.6078 308.6112 -61736.1576 -37270.4207 308.9801 -624.8588 -619.3192 350575.5954 -12.7838 -13.2622 LDB: ============= START OF LOAD BALANCING ============== 50839.1 LDB: ============== END OF LOAD BALANCING =============== 50839.1 LDB: =============== DONE WITH MIGRATION ================ 50839.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50839.5 LDB: Largest compute 77 load 0.044987 is 13.6% of average load 0.329661 LDB: Average compute 0.012476 is 3.8% of average load 0.329661 LDB: TIME 50839.5 LOAD: AVG 0.329661 MAX 0.356249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50839.5 LOAD: AVG 0.329661 MAX 0.356249 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50839.5 LOAD: AVG 0.329661 MAX 0.349283 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50839.5 LDB: =============== DONE WITH MIGRATION ================ 50839.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43942000 -450.728 155.026 -189.229 155.026 -72.2392 51.9966 -189.229 51.9966 -26.6721 GPRESSURE: 43942000 -165.01 224.514 -231.107 16.5555 -282.642 -50.5548 -78.3292 117.85 -49.1146 PRESSAVG: 43942000 11.088 -19.5391 -56.1743 -19.5391 12.8936 -15.3558 -56.1743 -15.3558 16.148 GPRESSAVG: 43942000 12.002 -17.3734 -55.466 -17.0294 13.5067 -16.0457 -55.5441 -13.9129 15.851 TIMING: 43942000 CPU: 50839.8, 0.00969384/step Wall: 50839.8, 0.00969384/step, 16.3126 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43942000 1864.1072 10386.8924 6899.6081 88.0630 -81297.2681 415.5530 0.0000 0.0000 24417.4706 -37225.5737 310.3004 -61643.0443 -37048.4415 309.0395 -183.2130 -165.5889 350780.2709 13.3765 13.7866 PRESSURE: 43942500 -140.321 48.6589 302.285 48.6589 -147.505 -366.741 302.285 -366.741 40.0614 GPRESSURE: 43942500 -48.1835 196.894 272.196 -107.778 -145.005 -212.149 373.101 -240.366 -4.71564 PRESSAVG: 43942500 45.3381 -13.3161 -16.2283 -13.3161 -50.2481 10.6956 -16.2283 10.6956 0.256699 GPRESSAVG: 43942500 45.9754 -12.7612 -16.9193 -15.7706 -50.7872 10.3524 -14.7574 9.81315 1.13154 TIMING: 43942500 CPU: 50844.7, 0.00968814/step Wall: 50844.7, 0.00968814/step, 16.3016 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43942500 1949.4109 10597.7346 6842.0295 78.3769 -81437.2354 520.1169 0.0000 0.0000 24519.0989 -36930.4676 311.5919 -61449.5665 -36746.9819 310.5319 -82.5879 -65.9679 349906.7275 -1.5511 -1.2268 PRESSURE: 43943000 45.0034 26.6378 413.456 26.6378 -867.162 -21.2066 413.456 -21.2066 -137.723 GPRESSURE: 43943000 10.0346 -9.76606 420.829 107.094 -868.095 112.514 -50.9721 -47.9093 -23.8407 PRESSAVG: 43943000 0.357134 19.7759 -18.9485 19.7759 -3.73007 -23.6622 -18.9485 -23.6622 9.31117 GPRESSAVG: 43943000 1.73007 18.1511 -18.9954 20.2376 -2.17263 -25.9378 -20.6236 -24.5717 7.46927 TIMING: 43943000 CPU: 50849.5, 0.00972423/step Wall: 50849.5, 0.00972423/step, 16.361 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43943000 1946.3722 10483.6626 6875.0551 95.7335 -81209.9469 448.0340 0.0000 0.0000 24446.3289 -36914.7606 310.6671 -61361.0895 -36728.7731 310.9407 -319.9608 -293.9669 350154.0612 1.9794 2.3422 LDB: ============= START OF LOAD BALANCING ============== 50854.6 LDB: ============== END OF LOAD BALANCING =============== 50854.6 LDB: =============== DONE WITH MIGRATION ================ 50854.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50855 LDB: Largest compute 77 load 0.043241 is 13.1% of average load 0.330506 LDB: Average compute 0.012482 is 3.8% of average load 0.330506 LDB: TIME 50855 LOAD: AVG 0.330506 MAX 0.354075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50855 LOAD: AVG 0.330506 MAX 0.354075 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50855 LOAD: AVG 0.330506 MAX 0.349682 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50855 LDB: =============== DONE WITH MIGRATION ================ 50855 Info: useSync: 1 useProxySync: 0 PRESSURE: 43943500 -485.138 33.8476 299.554 33.8476 -372.638 -76.8403 299.554 -76.8403 -208.653 GPRESSURE: 43943500 -381.949 57.0755 188.592 -5.72279 -345.247 60.5658 160.562 -148.858 -350.523 PRESSAVG: 43943500 73.6825 10.9971 29.4609 10.9971 -85.556 -33.3264 29.4609 -33.3264 31.0197 GPRESSAVG: 43943500 74.1205 12.7799 28.938 11.6611 -85.111 -33.4216 31.5298 -33.9881 30.2755 TIMING: 43943500 CPU: 50854.4, 0.00979613/step Wall: 50854.4, 0.00979613/step, 16.4806 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43943500 1912.7549 10345.9746 6878.4221 86.8009 -81248.6911 466.0075 0.0000 0.0000 24681.9804 -36876.7508 313.6618 -61558.7312 -36697.4400 311.5596 -355.4767 -359.2398 350332.2358 6.3821 6.4283 PRESSURE: 43944000 -176.543 -437.303 -349.631 -437.303 2.55146 273.437 -349.631 273.437 43.1926 GPRESSURE: 43944000 -38.4689 -411.577 -343.994 -393.887 -9.24224 252.169 -238.377 177.919 -31.6809 PRESSAVG: 43944000 57.3715 -29.8088 -14.9918 -29.8088 -17.7663 25.2417 -14.9918 25.2417 -30.2159 GPRESSAVG: 43944000 57.4549 -29.5437 -15.4455 -30.5715 -18.2209 24.0994 -15.1083 24.5097 -28.8718 TIMING: 43944000 CPU: 50859.3, 0.00969647/step Wall: 50859.3, 0.00969647/step, 16.3116 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43944000 1911.3218 10527.0026 6881.1642 83.0970 -81509.5873 710.7612 0.0000 0.0000 24470.7055 -36925.5350 310.9769 -61396.2405 -36753.4122 311.0713 -43.5996 -26.4640 349973.9812 3.1298 3.4541 PRESSURE: 43944500 284.374 -90.7967 -109.488 -90.7967 -74.0826 74.5058 -109.488 74.5058 -174.279 GPRESSURE: 43944500 239.509 -25.8363 -12.1679 -80.5328 -33.6637 113.27 -129.188 -272.508 -86.8598 PRESSAVG: 43944500 113.862 -2.20729 -25.2303 -2.20729 -50.2903 -8.52526 -25.2303 -8.52526 10.1221 GPRESSAVG: 43944500 112.194 -2.64378 -24.2166 -1.93947 -48.3042 -7.33782 -26.1612 -7.63367 8.66397 TIMING: 43944500 CPU: 50864.1, 0.00959295/step Wall: 50864.1, 0.00959295/step, 16.1361 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43944500 1893.7515 10544.5546 6859.4022 93.0234 -81299.8404 740.8710 0.0000 0.0000 24319.7642 -36848.4736 309.0587 -61168.2377 -36678.6680 310.9639 12.0043 39.6618 352197.5845 24.5647 24.1846 LDB: ============= START OF LOAD BALANCING ============== 50870.1 LDB: ============== END OF LOAD BALANCING =============== 50870.1 LDB: =============== DONE WITH MIGRATION ================ 50870.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50870.5 LDB: Largest compute 2463 load 0.043635 is 13.3% of average load 0.328775 LDB: Average compute 0.012416 is 3.8% of average load 0.328775 LDB: TIME 50870.5 LOAD: AVG 0.328775 MAX 0.353593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50870.5 LOAD: AVG 0.328775 MAX 0.353593 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50870.5 LOAD: AVG 0.328775 MAX 0.348186 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50870.5 LDB: =============== DONE WITH MIGRATION ================ 50870.5 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 -790.403 158.3 -225.842 158.3 842.41 47.1425 -225.842 47.1425 -112.089 GPRESSURE: 43945000 -564.779 146.707 -313.084 -147.281 712.16 98.2385 -154.339 126.395 -223.168 PRESSAVG: 43945000 -14.9505 -1.88848 -76.8817 -1.88848 -4.32934 -12.6108 -76.8817 -12.6108 9.37381 GPRESSAVG: 43945000 -16.4478 -3.91088 -77.5417 0.116215 -5.12787 -12.7374 -76.9163 -10.6276 8.38989 TIMING: 43945000 CPU: 50868.9, 0.00974323/step Wall: 50868.9, 0.00974323/step, 16.3876 hours remaining, 3945.199219 MB of memory 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 1922.7361 10277.5868 6918.7103 98.4403 -81496.9429 715.1303 0.0000 0.0000 24585.7653 -36978.5737 312.4391 -61564.3390 -36793.1554 311.2603 -20.0274 -25.2623 351358.0935 -3.3020 -4.3952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43945000 PRESSURE: 43945500 -537.784 135.15 167.786 135.15 67.3055 -219.583 167.786 -219.583 625.343 GPRESSURE: 43945500 -356.893 176.112 288.389 40.0687 47.9161 -188.017 200.059 -176.433 486.88 PRESSAVG: 43945500 36.4526 12.7294 -65.4014 12.7294 -27.1073 11.9172 -65.4014 11.9172 -45.1611 GPRESSAVG: 43945500 37.1095 12.4028 -64.8031 11.2958 -25.4047 11.3738 -65.3575 12.1968 -44.7256 TIMING: 43945500 CPU: 50873.8, 0.00969977/step Wall: 50873.8, 0.00969977/step, 16.3131 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43945500 1829.0947 10460.8876 6895.0073 89.6344 -81621.7791 752.7143 0.0000 0.0000 24458.3523 -37136.0884 310.8199 -61594.4407 -36957.8428 310.3792 51.6214 59.3011 350887.4383 -11.9386 -11.0069 PRESSURE: 43946000 311.782 128.076 -21.1605 128.076 -29.1407 169.125 -21.1605 169.125 -263.461 GPRESSURE: 43946000 381.537 103.672 -110.998 168.848 -101.18 136.354 176.321 -29.935 -209.743 PRESSAVG: 43946000 32.9539 29.2335 4.98127 29.2335 -30.9989 -2.70578 4.98127 -2.70578 0.0377367 GPRESSAVG: 43946000 34.866 30.7499 4.44792 31.1354 -31.8523 -1.77726 6.39632 -4.7752 -0.976884 TIMING: 43946000 CPU: 50878.6, 0.00969541/step Wall: 50878.6, 0.00969541/step, 16.3045 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43946000 1912.2387 10341.6740 6901.6375 95.3105 -81465.4460 667.4548 0.0000 0.0000 24367.0465 -37180.0839 309.6596 -61547.1304 -36996.2492 310.2051 6.3934 23.5379 351663.7195 0.6642 0.6789 PRESSURE: 43946500 180.359 76.3067 -287.352 76.3067 -24.3959 -137.305 -287.352 -137.305 566.396 GPRESSURE: 43946500 231.068 19.917 -385.741 44.4365 25.4947 -98.5058 -157.859 -33.0688 502.301 PRESSAVG: 43946500 63.1416 52.5397 -3.52433 52.5397 -41.6859 -0.655013 -3.52433 -0.655013 44.285 GPRESSAVG: 43946500 62.517 52.7055 -2.43118 52.0472 -42.2435 -0.480631 -1.28736 0.10426 47.2366 TIMING: 43946500 CPU: 50883.5, 0.00963262/step Wall: 50883.5, 0.00963262/step, 16.1975 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43946500 1898.1805 10380.9929 6919.9114 87.7651 -81617.4231 570.5227 0.0000 0.0000 24229.6799 -37530.3707 307.9139 -61760.0506 -37360.8204 308.6341 240.7864 252.9545 350799.3457 21.9136 22.5034 LDB: ============= START OF LOAD BALANCING ============== 50885.6 LDB: ============== END OF LOAD BALANCING =============== 50885.6 LDB: =============== DONE WITH MIGRATION ================ 50885.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50886 LDB: Largest compute 77 load 0.043920 is 13.3% of average load 0.329541 LDB: Average compute 0.012474 is 3.8% of average load 0.329541 LDB: TIME 50886 LOAD: AVG 0.329541 MAX 0.356861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50886 LOAD: AVG 0.329541 MAX 0.356861 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50886 LOAD: AVG 0.329541 MAX 0.348975 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50886 LDB: =============== DONE WITH MIGRATION ================ 50886 Info: useSync: 1 useProxySync: 0 PRESSURE: 43947000 -227.441 -196.987 374.201 -196.987 -143.785 -182.64 374.201 -182.64 -488.459 GPRESSURE: 43947000 -212.214 -123.032 562.857 -93.9213 -57.0092 -48.3986 414.707 -296.532 -531.052 PRESSAVG: 43947000 34.0944 43.1629 97.7639 43.1629 -31.513 -81.0354 97.7639 -81.0354 3.90383 GPRESSAVG: 43947000 35.848 43.8829 97.488 45.0008 -31.2579 -82.2297 97.5364 -82.7824 4.26781 TIMING: 43947000 CPU: 50888.3, 0.00962627/step Wall: 50888.3, 0.00962627/step, 16.1855 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43947000 1939.5461 10382.6519 6867.8484 84.3428 -81486.2660 706.0588 0.0000 0.0000 24407.4606 -37098.3573 310.1732 -61505.8179 -36931.8676 308.0192 -286.5618 -266.7586 350295.0006 2.1617 2.9527 PRESSURE: 43947500 84.0207 224.251 -14.1427 224.251 -393.579 -17.2756 -14.1427 -17.2756 -261.603 GPRESSURE: 43947500 12.96 306.923 -112.339 235.087 -163.777 -61.0057 6.80561 48.4454 -343.282 PRESSAVG: 43947500 37.0584 27.6179 13.3408 27.6179 9.39992 -35.9735 13.3408 -35.9735 3.85237 GPRESSAVG: 43947500 36.2 27.896 12.2921 27.6274 10.161 -35.5885 13.5548 -36.17 5.31295 TIMING: 43947500 CPU: 50893.1, 0.00973751/step Wall: 50893.1, 0.00973751/step, 16.3712 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43947500 1897.6937 10457.9072 6863.0179 99.5597 -81616.9096 705.2396 0.0000 0.0000 24360.3525 -37233.1392 309.5745 -61593.4916 -37055.2920 309.3657 -190.3872 -164.6998 351597.7388 16.7702 17.2246 PRESSURE: 43948000 305.952 9.18817 -59.3185 9.18817 29.6617 -169.975 -59.3185 -169.975 -111.265 GPRESSURE: 43948000 287.229 113.938 108.022 -106.965 112.118 -80.662 -111.049 -129.183 -100.575 PRESSAVG: 43948000 -9.19322 85.6391 -23.3321 85.6391 9.15063 16.374 -23.3321 16.374 6.01687 GPRESSAVG: 43948000 -8.83533 86.8386 -22.4457 83.7109 8.4489 15.5423 -23.9496 17.1905 5.56798 TIMING: 43948000 CPU: 50898, 0.00981452/step Wall: 50898, 0.00981452/step, 16.4993 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43948000 1878.9225 10467.6881 6865.5323 96.6396 -81518.4969 579.0741 0.0000 0.0000 24504.9812 -37125.6592 311.4125 -61630.6403 -36951.6823 309.4822 74.7828 99.5909 350279.2302 1.9914 1.7272 LDB: ============= START OF LOAD BALANCING ============== 50901.2 LDB: ============== END OF LOAD BALANCING =============== 50901.2 LDB: =============== DONE WITH MIGRATION ================ 50901.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50901.6 LDB: Largest compute 2464 load 0.042137 is 12.8% of average load 0.329361 LDB: Average compute 0.012457 is 3.8% of average load 0.329361 LDB: TIME 50901.6 LOAD: AVG 0.329361 MAX 0.355371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50901.6 LOAD: AVG 0.329361 MAX 0.355371 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50901.6 LOAD: AVG 0.329361 MAX 0.34749 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50901.6 LDB: =============== DONE WITH MIGRATION ================ 50901.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43948500 -569.233 77.6265 -153.854 77.6265 -15.8929 268.53 -153.854 268.53 138.371 GPRESSURE: 43948500 -548.004 53.4254 22.5156 62.7748 -43.3928 246.375 -266.226 176.118 207.394 PRESSAVG: 43948500 -4.20813 -9.92271 22.228 -9.92271 -19.6877 12.0002 22.228 12.0002 0.935246 GPRESSAVG: 43948500 -3.39076 -9.6067 21.5417 -10.1748 -19.511 10.8903 22.1581 12.6155 0.448286 TIMING: 43948500 CPU: 50902.9, 0.00971162/step Wall: 50902.9, 0.00971162/step, 16.325 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43948500 1890.0738 10562.4636 6910.4947 85.5069 -81568.7638 784.6635 0.0000 0.0000 24428.0891 -36907.4721 310.4353 -61335.5612 -36739.2947 310.5227 -148.9180 -128.0008 351220.2057 -7.6535 -7.4845 PRESSURE: 43949000 -11.9534 -20.0732 151.649 -20.0732 215.24 280.321 151.649 280.321 -124.863 GPRESSURE: 43949000 97.2849 33.5123 143.074 192.054 302.334 396.809 229.565 331.04 -198.77 PRESSAVG: 43949000 5.44266 -20.1708 -23.461 -20.1708 -18.1517 11.2368 -23.461 11.2368 6.46879 GPRESSAVG: 43949000 4.5634 -21.7065 -22.9704 -21.7361 -18.9214 12.6323 -24.6041 12.1218 7.34406 TIMING: 43949000 CPU: 50907.8, 0.0097168/step Wall: 50907.8, 0.0097168/step, 16.3323 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43949000 1921.6070 10362.2651 6888.6979 86.1711 -81579.7425 816.9891 0.0000 0.0000 24447.1242 -37056.8883 310.6772 -61504.0124 -36887.2598 310.7184 26.1411 66.9499 350569.1837 -2.0801 -2.3380 PRESSURE: 43949500 4.47537 192.155 -167.462 192.155 230.867 304.279 -167.462 304.279 88.4603 GPRESSURE: 43949500 109.472 336.201 -40.8153 340.098 202.384 287.696 -173.791 134.721 81.8457 PRESSAVG: 43949500 67.1584 -43.8768 17.2435 -43.8768 21.9965 39.4149 17.2435 39.4149 6.0836 GPRESSAVG: 43949500 67.4327 -42.6361 18.3575 -43.3452 18.7015 39.4898 20.2735 39.755 6.03197 TIMING: 43949500 CPU: 50912.6, 0.00966309/step Wall: 50912.6, 0.00966309/step, 16.2407 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43949500 1964.8923 10573.1135 6928.1480 86.8667 -81517.9049 654.0961 0.0000 0.0000 24426.2361 -36884.5522 310.4118 -61310.7884 -36700.2684 311.5088 107.9344 131.2339 350531.2915 31.7462 30.7221 LDB: ============= START OF LOAD BALANCING ============== 50916.7 LDB: ============== END OF LOAD BALANCING =============== 50916.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50916.7 LDB: ============= START OF LOAD BALANCING ============== 50917.1 LDB: Largest compute 2463 load 0.040868 is 12.4% of average load 0.330099 LDB: Average compute 0.012414 is 3.8% of average load 0.330099 LDB: TIME 50917.1 LOAD: AVG 0.330099 MAX 0.356827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50917.1 LOAD: AVG 0.330099 MAX 0.356827 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50917.1 LOAD: AVG 0.330099 MAX 0.349658 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50917.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50917.1 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 513.775 131.174 -174.627 131.174 107.773 56.4143 -174.627 56.4143 -104.426 GPRESSURE: 43950000 485.488 118.191 -202.829 212.488 260.627 2.94188 -83.9786 -140.167 -211.269 PRESSAVG: 43950000 -58.5891 -30.1525 21.6767 -30.1525 22.6441 58.5535 21.6767 58.5535 -6.92409 GPRESSAVG: 43950000 -56.0276 -31.7454 21.8354 -29.8453 21.472 58.3105 20.9027 57.6105 -8.1308 TIMING: 43950000 CPU: 50917.5, 0.00976929/step Wall: 50917.5, 0.00976929/step, 16.4178 hours remaining, 3945.199219 MB of memory 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 1930.9466 10567.1996 6939.9298 104.0087 -81350.5985 741.9201 0.0000 0.0000 24150.0753 -36916.5183 306.9023 -61066.5936 -36743.4824 310.4542 172.3739 178.2819 352262.1114 -14.2897 -14.2288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43950000 PRESSURE: 43950500 -74.4875 86.1536 196.03 86.1536 53.0809 206.348 196.03 206.348 157.052 GPRESSURE: 43950500 -61.0757 -80.62 113.984 54.9341 136.846 282.568 312.839 -90.1723 122.96 PRESSAVG: 43950500 -39.1242 -21.4999 16.0459 -21.4999 39.4108 -16.664 16.0459 -16.664 14.8332 GPRESSAVG: 43950500 -37.4388 -21.0971 17.2098 -21.7549 39.5365 -16.8982 16.1369 -17.9224 14.9265 TIMING: 43950500 CPU: 50922.3, 0.0097173/step Wall: 50922.3, 0.0097173/step, 16.3291 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43950500 1916.7163 10498.4042 6917.4609 87.0013 -81655.8114 811.6654 0.0000 0.0000 24430.4713 -36994.0921 310.4656 -61424.5634 -36817.3197 310.3225 45.2150 66.2437 349681.5434 5.0399 5.6747 PRESSURE: 43951000 49.7755 -420.705 -54.8652 -420.705 -81.6504 -87.0209 -54.8652 -87.0209 -154.712 GPRESSURE: 43951000 193.084 -516.5 -16.0532 -211.609 -61.0905 -28.6425 10.8541 -33.0483 -237.281 PRESSAVG: 43951000 -16.1797 -33.6548 -0.0597315 -33.6548 14.4373 6.72027 -0.0597314 6.72027 31.9667 GPRESSAVG: 43951000 -17.0048 -33.3861 0.315159 -33.3957 15.9623 5.65899 0.733364 8.15186 30.1825 TIMING: 43951000 CPU: 50927.1, 0.00960082/step Wall: 50927.1, 0.00960082/step, 16.132 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43951000 1882.8070 10481.4492 6978.4255 76.0667 -81523.0842 809.9552 0.0000 0.0000 24452.6526 -36841.7280 310.7475 -61294.3806 -36656.4629 310.6157 -62.1957 -35.0960 350665.3075 10.0748 9.7134 LDB: ============= START OF LOAD BALANCING ============== 50932.2 LDB: ============== END OF LOAD BALANCING =============== 50932.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50932.2 LDB: ============= START OF LOAD BALANCING ============== 50932.6 LDB: Largest compute 2463 load 0.042068 is 12.7% of average load 0.331799 LDB: Average compute 0.012455 is 3.8% of average load 0.331799 LDB: TIME 50932.6 LOAD: AVG 0.331799 MAX 0.352501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50932.6 LOAD: AVG 0.331799 MAX 0.352501 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50932.6 LOAD: AVG 0.331799 MAX 0.350106 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50932.6 LDB: =============== DONE WITH MIGRATION ================ 50932.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43951500 16.3262 358.907 73.8477 358.907 -181.03 -77.1746 73.8477 -77.1746 -165.827 GPRESSURE: 43951500 92.4431 217.853 -3.89397 344.025 -287.389 -111.2 77.7387 -202.511 -121.609 PRESSAVG: 43951500 -23.6626 -42.1032 -12.7494 -42.1032 20.8979 -16.3106 -12.7494 -16.3106 -13.3409 GPRESSAVG: 43951500 -22.824 -42.5974 -14.5706 -43.963 19.3485 -15.9898 -14.571 -15.4886 -11.5303 TIMING: 43951500 CPU: 50931.9, 0.00962112/step Wall: 50931.9, 0.00962112/step, 16.1648 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43951500 1901.4108 10312.1224 6865.5363 85.2604 -81610.6263 643.5671 0.0000 0.0000 24525.4098 -37277.3196 311.6721 -61802.7294 -37090.1104 310.5653 -110.1769 -105.5181 349536.0683 -5.3686 -5.0019 PRESSURE: 43952000 -187.399 -169.465 -177.057 -169.465 -69.3078 -81.5749 -177.057 -81.5749 -253.194 GPRESSURE: 43952000 -199.678 -312.613 -224.157 -153.919 -41.7929 -114.769 -344.246 47.2158 -149.17 PRESSAVG: 43952000 -23.0918 51.4657 -52.9934 51.4657 -5.43662 -43.5818 -52.9934 -43.5818 -0.490042 GPRESSAVG: 43952000 -23.5679 49.8462 -52.74 50.0545 -4.78427 -43.95 -52.0523 -43.6632 -0.174137 TIMING: 43952000 CPU: 50936.8, 0.00968485/step Wall: 50936.8, 0.00968485/step, 16.2705 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43952000 1943.8175 10461.1832 6879.1414 103.7026 -81420.9103 720.1272 0.0000 0.0000 24428.4161 -36884.5223 310.4395 -61312.9384 -36710.3189 310.4968 -169.9671 -130.2136 349280.4316 -9.6728 -9.5088 PRESSURE: 43952500 182.9 -92.023 -267.648 -92.023 -157.856 347.449 -267.648 347.449 171.671 GPRESSURE: 43952500 211.453 -63.6556 -165.849 -81.464 -213.782 452.329 -263.8 185.296 243.683 PRESSAVG: 43952500 22.1924 -2.73633 -56.5637 -2.73633 -0.698791 8.45304 -56.5637 8.45304 -24.2257 GPRESSAVG: 43952500 23.0935 -3.84185 -56.9658 -0.840849 -1.15741 7.78236 -56.1142 9.26508 -25.1075 TIMING: 43952500 CPU: 50941.6, 0.00964276/step Wall: 50941.6, 0.00964276/step, 16.1985 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43952500 1910.1570 10538.4162 6927.0038 75.2611 -81589.5295 711.2457 0.0000 0.0000 24543.3795 -36884.0662 311.9005 -61427.4457 -36718.0674 311.9512 65.5718 80.4515 350454.6109 -0.9107 -1.0572 LDB: ============= START OF LOAD BALANCING ============== 50947.6 LDB: ============== END OF LOAD BALANCING =============== 50947.6 LDB: =============== DONE WITH MIGRATION ================ 50947.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50948 LDB: Largest compute 2463 load 0.045274 is 13.7% of average load 0.331188 LDB: Average compute 0.012470 is 3.8% of average load 0.331188 LDB: TIME 50948 LOAD: AVG 0.331188 MAX 0.353729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50948 LOAD: AVG 0.331188 MAX 0.353729 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50948 LOAD: AVG 0.331188 MAX 0.350117 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50948 LDB: =============== DONE WITH MIGRATION ================ 50948 Info: useSync: 1 useProxySync: 0 PRESSURE: 43953000 -244.517 64.8207 326.825 64.8207 -551.146 334.747 326.825 334.747 -37.7568 GPRESSURE: 43953000 -391.581 105.739 240.467 139.549 -433.148 258.849 307.915 75.3261 74.8118 PRESSAVG: 43953000 39.1069 55.5325 19.0793 55.5325 -14.3171 18.5767 19.0793 18.5767 -8.69364 GPRESSAVG: 43953000 38.7781 56.958 18.7167 54.3594 -14.4386 19.4019 20.5919 19.066 -7.72521 TIMING: 43953000 CPU: 50946.4, 0.00963302/step Wall: 50946.4, 0.00963302/step, 16.1808 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43953000 1896.9602 10460.3242 6936.1447 97.8222 -81296.8343 464.8089 0.0000 0.0000 24831.8865 -36608.8876 315.5668 -61440.7741 -36427.6883 311.8367 -277.8063 -249.9724 350700.0214 5.3654 5.5381 PRESSURE: 43953500 -53.0964 -441.631 -17.8403 -441.631 196.506 201.953 -17.8403 201.953 -228.23 GPRESSURE: 43953500 -61.0164 -442.764 -198.126 -498.671 160.809 153.589 86.533 81.2528 -209.61 PRESSAVG: 43953500 -2.79647 13.1774 -44.2771 13.1774 -29.0755 -31.4576 -44.2771 -31.4576 -7.39613 GPRESSAVG: 43953500 -5.87901 14.1503 -43.8945 11.59 -29.2105 -30.8598 -46.9659 -33.5511 -6.62184 TIMING: 43953500 CPU: 50951.2, 0.00962471/step Wall: 50951.2, 0.00962471/step, 16.1655 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43953500 1988.3767 10306.5097 6938.8562 97.7897 -81769.0565 989.2530 0.0000 0.0000 24510.2299 -36938.0413 311.4792 -61448.2712 -36757.6966 311.1074 -28.2737 -36.6061 352496.1334 -13.0894 -13.9038 PRESSURE: 43954000 404.988 -182.346 -0.457184 -182.346 -213.391 25.6823 -0.457184 25.6823 335.886 GPRESSURE: 43954000 429.1 -212.479 -114.353 -228.241 -156.702 -1.10726 -77.1105 -73.8209 333.043 PRESSAVG: 43954000 42.8904 56.7234 -28.7772 56.7234 -20.7575 -20.7478 -28.7772 -20.7478 -16.238 GPRESSAVG: 43954000 43.1149 56.3333 -31.1618 58.483 -18.8756 -21.3288 -26.6589 -20.9807 -18.5511 TIMING: 43954000 CPU: 50956, 0.00959301/step Wall: 50956, 0.00959301/step, 16.1109 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43954000 1913.6647 10421.8698 6884.0836 80.5307 -81851.4463 898.4626 0.0000 0.0000 24527.1038 -37125.7311 311.6936 -61652.8349 -36946.4098 310.3073 175.8276 201.8135 352002.4795 1.9649 1.8961 PRESSURE: 43954500 3.28054 -110.007 -94.4697 -110.007 355.443 -459.18 -94.4697 -459.18 19.1057 GPRESSURE: 43954500 -75.7514 -164.889 -113.2 -358.342 555 -321.138 143.077 -519.512 -34.9548 PRESSAVG: 43954500 -49.723 -26.7277 -34.8869 -26.7277 59.3202 -20.2455 -34.8869 -20.2455 -13.8665 GPRESSAVG: 43954500 -51.2933 -24.7429 -36.6703 -23.0894 58.7963 -19.5629 -34.9863 -19.8836 -11.9396 TIMING: 43954500 CPU: 50960.8, 0.00960558/step Wall: 50960.8, 0.00960558/step, 16.1307 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43954500 1906.8409 10347.0492 6898.0508 85.8516 -81531.3206 819.5020 0.0000 0.0000 24521.8648 -36952.1614 311.6270 -61474.0261 -36781.5943 310.7695 125.9430 148.0980 351424.6131 -1.4231 -1.4789 LDB: ============= START OF LOAD BALANCING ============== 50963 LDB: ============== END OF LOAD BALANCING =============== 50963 LDB: =============== DONE WITH MIGRATION ================ 50963 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50963.4 LDB: Largest compute 2523 load 0.045365 is 13.8% of average load 0.329526 LDB: Average compute 0.012415 is 3.8% of average load 0.329526 LDB: TIME 50963.4 LOAD: AVG 0.329526 MAX 0.353107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50963.4 LOAD: AVG 0.329526 MAX 0.353107 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50963.4 LOAD: AVG 0.329526 MAX 0.349021 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50963.4 LDB: =============== DONE WITH MIGRATION ================ 50963.4 Info: useSync: 1 useProxySync: 0 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 97.1304 -131.134 -50.1073 -131.134 -226.209 0.689989 -50.1073 0.689989 -727.172 GPRESSURE: 43955000 244.225 -118.659 23.0757 -130.748 -288.192 -163.123 -33.7709 90.0732 -702.683 PRESSAVG: 43955000 60.1231 -19.3805 -2.83561 -19.3805 -35.8521 -0.893485 -2.83561 -0.893485 15.0757 GPRESSAVG: 43955000 60.835 -18.777 -0.474437 -20.5364 -36.9523 -0.172418 -1.65586 0.675557 15.635 TIMING: 43955000 CPU: 50965.7, 0.00970847/step Wall: 50965.7, 0.00970847/step, 16.3021 hours remaining, 3945.199219 MB of memory 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 1838.7904 10431.9745 6887.4865 86.9091 -81665.9690 717.3278 0.0000 0.0000 24382.3009 -37321.1799 309.8535 -61703.4808 -37145.8450 309.6887 -285.4167 -248.8831 350808.4963 13.1156 13.1726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43955000 PRESSURE: 43955500 74.1062 393.654 80.4689 393.654 -570.287 255.835 80.4689 255.835 -253.076 GPRESSURE: 43955500 103.659 245.796 150.218 321.46 -574.593 295.498 83.7065 353.527 -219.395 PRESSAVG: 43955500 -34.7249 -13.145 -11.6049 -13.145 4.37705 -37.0575 -11.6049 -37.0575 5.57889 GPRESSAVG: 43955500 -32.6077 -13.8094 -11.4143 -12.4481 5.12207 -36.7495 -11.7629 -36.9224 3.81706 TIMING: 43955500 CPU: 50970.5, 0.0095914/step Wall: 50970.5, 0.0095914/step, 16.1042 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43955500 1882.9249 10406.8005 6930.2643 76.9561 -81348.5014 592.0067 0.0000 0.0000 24137.6980 -37321.8510 306.7450 -61459.5490 -37140.9345 308.6486 -249.7524 -230.1098 352216.2986 -8.2563 -7.8895 PRESSURE: 43956000 -5.56048 -111.888 -166.489 -111.888 240.142 49.5112 -166.489 49.5112 -415.301 GPRESSURE: 43956000 -20.9694 29.9368 -97.5596 -22.2724 237.369 30.8246 -245.675 -18.0891 -342.671 PRESSAVG: 43956000 19.6272 13.1856 25.3908 13.1856 -50.5655 13.8637 25.3908 13.8637 -2.98586 GPRESSAVG: 43956000 17.2101 10.5534 22.9801 15.0945 -50.842 14.7273 25.7946 15.2506 -2.39735 TIMING: 43956000 CPU: 50975.3, 0.00966687/step Wall: 50975.3, 0.00966687/step, 16.2296 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43956000 1846.2850 10442.1913 6925.3823 93.1491 -81333.6700 406.6884 0.0000 0.0000 24216.1745 -37403.7993 307.7423 -61619.9738 -37228.3414 308.6767 -60.2399 -42.0905 350397.2927 -11.3081 -12.0098 LDB: ============= START OF LOAD BALANCING ============== 50978.5 LDB: ============== END OF LOAD BALANCING =============== 50978.5 LDB: =============== DONE WITH MIGRATION ================ 50978.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50978.8 LDB: Largest compute 2504 load 0.041321 is 12.6% of average load 0.329009 LDB: Average compute 0.012471 is 3.8% of average load 0.329009 LDB: TIME 50978.8 LOAD: AVG 0.329009 MAX 0.35562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50978.8 LOAD: AVG 0.329009 MAX 0.35562 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50978.8 LOAD: AVG 0.329009 MAX 0.34828 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50978.9 LDB: =============== DONE WITH MIGRATION ================ 50978.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43956500 -146.84 104.023 -542.913 104.023 -553.426 97.66 -542.913 97.66 -26.7152 GPRESSURE: 43956500 -121.815 -64.4272 -501.489 184.385 -530.907 241.973 -616.278 -57.2694 -13.6519 PRESSAVG: 43956500 29.5694 -26.4317 -33.3156 -26.4317 -1.79882 15.1112 -33.3156 15.1112 3.25893 GPRESSAVG: 43956500 30.2848 -23.0662 -33.4934 -25.7164 -0.0196374 16.0366 -34.0681 13.3246 2.51833 TIMING: 43956500 CPU: 50980.1, 0.00964797/step Wall: 50980.1, 0.00964797/step, 16.1965 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43956500 1877.1861 10344.4040 6867.5013 98.7613 -81470.3689 656.7399 0.0000 0.0000 24312.7997 -37312.9766 308.9702 -61625.7763 -37136.2606 309.6845 -242.3269 -222.1244 350800.5501 10.3432 10.9278 PRESSURE: 43957000 268.657 -164.238 -298.633 -164.238 -123.282 396.981 -298.633 396.981 20.8729 GPRESSURE: 43957000 198.202 -82.0144 -184.278 -79.0849 39.9681 438.89 -159.037 236.958 16.9351 PRESSAVG: 43957000 48.6321 -45.5623 -46.5635 -45.5623 -79.1475 18.605 -46.5635 18.605 3.02971 GPRESSAVG: 43957000 48.4421 -45.2787 -46.9976 -46.705 -78.0227 17.8737 -44.7561 17.2991 3.21241 TIMING: 43957000 CPU: 50985, 0.00963819/step Wall: 50985, 0.00963819/step, 16.1788 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43957000 1877.0530 10428.5954 6834.3971 80.9463 -81374.5601 582.4934 0.0000 0.0000 24283.8372 -37287.2376 308.6022 -61571.0748 -37113.0073 309.2440 55.4160 85.0352 350945.2215 -9.1619 -8.7894 PRESSURE: 43957500 -286.323 -348.68 -21.6808 -348.68 -203.03 62.8198 -21.6808 62.8198 -192.69 GPRESSURE: 43957500 -308.536 -216.442 -13.4388 -323.486 -157.975 -31.9404 58.9827 218.588 -149.88 PRESSAVG: 43957500 72.4144 -3.32364 -34.8855 -3.32364 -38.9425 53.8629 -34.8855 53.8629 14.0105 GPRESSAVG: 43957500 70.3302 -4.93456 -33.4509 -1.24559 -39.5354 56.1152 -33.5186 54.7874 14.1248 TIMING: 43957500 CPU: 50989.8, 0.00970446/step Wall: 50989.8, 0.00970446/step, 16.2887 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43957500 1904.9633 10339.7633 6930.0030 99.7412 -81391.1143 551.2435 0.0000 0.0000 24246.4627 -37318.9374 308.1272 -61565.4000 -37140.2407 308.7691 -227.3477 -205.4637 350651.0951 15.8274 14.9732 LDB: ============= START OF LOAD BALANCING ============== 50993.9 LDB: ============== END OF LOAD BALANCING =============== 50993.9 LDB: =============== DONE WITH MIGRATION ================ 50993.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50994.3 LDB: Largest compute 78 load 0.041495 is 12.6% of average load 0.329964 LDB: Average compute 0.012435 is 3.8% of average load 0.329964 LDB: TIME 50994.3 LOAD: AVG 0.329964 MAX 0.356193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 50994.3 LOAD: AVG 0.329964 MAX 0.356193 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 50994.3 LOAD: AVG 0.329964 MAX 0.349334 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 50994.3 LDB: =============== DONE WITH MIGRATION ================ 50994.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43958000 451.841 -159.233 -346.428 -159.233 -513.899 -207.457 -346.428 -207.457 -283.395 GPRESSURE: 43958000 329.75 -177.043 -165.229 -101.86 -429.996 -324.455 -260.546 21.4308 -266.251 PRESSAVG: 43958000 35.5204 -6.45039 -75.6638 -6.45039 -19.1717 4.64558 -75.6638 4.64558 -7.86351 GPRESSAVG: 43958000 34.1759 -5.87689 -77.3718 -8.3626 -18.9935 5.0277 -75.3451 2.58265 -6.81753 TIMING: 43958000 CPU: 50994.6, 0.00967163/step Wall: 50994.6, 0.00967164/step, 16.2322 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43958000 1889.2317 10350.2620 6897.6685 80.8431 -81396.1331 494.8446 0.0000 0.0000 24327.4160 -37355.8672 309.1560 -61683.2832 -37178.0191 309.4409 -115.1513 -122.1657 350016.4734 2.8284 2.7883 PRESSURE: 43958500 209.728 -340.328 -252.244 -340.328 -186.998 207.437 -252.244 207.437 -109.058 GPRESSURE: 43958500 191.223 -385.503 -136.108 -227.481 29.0745 307.775 -100.806 20.7332 -188.79 PRESSAVG: 43958500 45.3414 -29.2614 17.8525 -29.2614 -23.2692 -22.2967 17.8525 -22.2967 -4.06476 GPRESSAVG: 43958500 43.9032 -26.7848 18.2673 -27.6549 -22.8249 -22.7494 17.6552 -22.3886 -3.64746 TIMING: 43958500 CPU: 50999.4, 0.00957282/step Wall: 50999.4, 0.00957282/step, 16.0651 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43958500 1902.5561 10354.3429 6943.0206 91.9637 -81482.5330 679.1184 0.0000 0.0000 24541.7838 -36969.7476 311.8802 -61511.5314 -36790.8187 310.0004 -28.7760 10.5024 350290.2008 6.0025 5.8103 PRESSURE: 43959000 -242.443 -327.833 106.48 -327.833 -219.582 24.0933 106.48 24.0933 432.831 GPRESSURE: 43959000 -135.607 -93.8919 207.572 -467.743 -207.439 -52.3166 89.5403 35.6587 421.986 PRESSAVG: 43959000 19.0798 -31.8356 -22.9095 -31.8356 -28.4321 -7.28052 -22.9095 -7.28052 -7.76903 GPRESSAVG: 43959000 19.351 -33.9213 -24.2242 -32.9849 -28.5905 -7.96513 -21.9022 -5.65958 -8.47 TIMING: 43959000 CPU: 51004.3, 0.00969994/step Wall: 51004.3, 0.00969994/step, 16.277 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43959000 1895.3292 10379.1013 6886.2079 93.3352 -81525.2179 489.2752 0.0000 0.0000 24567.6208 -37214.3484 312.2085 -61781.9692 -37038.4822 310.3055 -9.7317 26.3132 349266.6772 -5.7071 -5.9032 LDB: ============= START OF LOAD BALANCING ============== 51009.4 LDB: ============== END OF LOAD BALANCING =============== 51009.4 LDB: =============== DONE WITH MIGRATION ================ 51009.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51009.8 LDB: Largest compute 2463 load 0.043436 is 13.2% of average load 0.328996 LDB: Average compute 0.012450 is 3.8% of average load 0.328996 LDB: TIME 51009.8 LOAD: AVG 0.328996 MAX 0.360397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51009.8 LOAD: AVG 0.328996 MAX 0.360397 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51009.8 LOAD: AVG 0.328996 MAX 0.347691 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51009.8 LDB: =============== DONE WITH MIGRATION ================ 51009.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43959500 2.59669 31.9779 -65.2998 31.9779 63.9003 -110.903 -65.2998 -110.903 562.275 GPRESSURE: 43959500 28.0839 19.102 -59.3986 108.171 62.1274 -172.582 16.1859 -131.247 554.829 PRESSAVG: 43959500 19.6534 6.27415 -50.4275 6.27415 21.5108 39.6891 -50.4275 39.6891 36.176 GPRESSAVG: 43959500 18.6061 6.85435 -50.3194 5.96735 21.3784 38.8207 -51.7792 39.0111 36.184 TIMING: 43959500 CPU: 51009.1, 0.00972843/step Wall: 51009.1, 0.00972843/step, 16.3235 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43959500 1871.3036 10383.5885 6937.2701 81.3771 -81656.8409 670.7179 0.0000 0.0000 24515.3720 -37197.2118 311.5445 -61712.5838 -37022.8372 309.3632 209.5908 215.0133 350000.8654 25.7801 25.3895 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 -46.8126 -204.189 -261.566 -204.189 -169.019 8.75995 -261.566 8.75995 332.991 GPRESSURE: 43960000 89.6932 -271.254 -163.922 -15.6982 -233.239 -94.4634 -152.692 173.954 331.09 PRESSAVG: 43960000 27.3638 -32.0056 -45.8493 -32.0056 19.9292 40.6185 -45.8493 40.6185 16.0615 GPRESSAVG: 43960000 28.8385 -31.487 -44.2989 -30.9325 20.7516 41.2337 -47.4865 36.8109 16.0083 TIMING: 43960000 CPU: 51014, 0.00969853/step Wall: 51014, 0.00969853/step, 16.272 hours remaining, 3945.199219 MB of memory 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 1882.2265 10333.8980 6921.4879 88.2523 -81162.8279 522.7743 0.0000 0.0000 24655.3393 -36758.8496 313.3233 -61414.1889 -36581.4694 311.0812 39.0532 62.5148 350399.7153 21.1182 21.8661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43960000 PRESSURE: 43960500 -112.325 111.888 -69.452 111.888 -143.961 72.2973 -69.452 72.2973 -20.7281 GPRESSURE: 43960500 50.0043 138.056 -227.981 293.759 -147.767 -102.619 155.774 -159.745 -159.97 PRESSAVG: 43960500 -0.854985 -50.9633 -16.5102 -50.9633 -29.4094 -10.5027 -16.5102 -10.5027 -3.72523 GPRESSAVG: 43960500 -1.24422 -53.2974 -16.4365 -50.9864 -28.1419 -9.5595 -15.3558 -9.89516 -2.47725 TIMING: 43960500 CPU: 51018.8, 0.00968303/step Wall: 51018.8, 0.00968303/step, 16.2446 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43960500 1932.5877 10495.7198 6839.9316 82.4054 -81416.1423 592.4746 0.0000 0.0000 24491.5639 -36981.4594 311.2420 -61473.0233 -36799.4556 311.4219 -92.3380 -85.9109 350799.9778 -11.3299 -10.6211 LDB: ============= START OF LOAD BALANCING ============== 51024.9 LDB: ============== END OF LOAD BALANCING =============== 51024.9 LDB: =============== DONE WITH MIGRATION ================ 51024.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51025.3 LDB: Largest compute 2463 load 0.042336 is 12.8% of average load 0.331773 LDB: Average compute 0.012486 is 3.8% of average load 0.331773 LDB: TIME 51025.3 LOAD: AVG 0.331773 MAX 0.35422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51025.3 LOAD: AVG 0.331773 MAX 0.35422 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51025.3 LOAD: AVG 0.331773 MAX 0.351486 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51025.3 LDB: =============== DONE WITH MIGRATION ================ 51025.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43961000 222.293 -120.51 147.681 -120.51 -550.509 127.25 147.681 127.25 356.65 GPRESSURE: 43961000 278.291 -160.71 220.863 -148.993 -418.459 42.6852 93.7828 217.183 269.638 PRESSAVG: 43961000 1.4277 10.3446 -36.0512 10.3446 13.1985 25.9909 -36.0512 25.9909 7.88539 GPRESSAVG: 43961000 2.781 12.0158 -34.0601 8.84675 13.046 25.9647 -36.3164 25.5432 7.31798 TIMING: 43961000 CPU: 51023.7, 0.00976587/step Wall: 51023.7, 0.00976587/step, 16.3822 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43961000 1913.4407 10406.8064 6908.0409 103.7327 -81457.1067 599.0063 0.0000 0.0000 24493.9666 -37032.1132 311.2725 -61526.0798 -36850.1265 310.0152 9.4783 43.1568 349357.9182 7.5039 7.7150 PRESSURE: 43961500 -305.38 294.636 139.18 294.636 -214.077 148.23 139.18 148.23 -607.621 GPRESSURE: 43961500 -262.337 234.993 131.303 377.521 -228.511 262.455 122.857 218.594 -557.777 PRESSAVG: 43961500 -55.0786 24.4564 34.6326 24.4564 26.4482 27.4435 34.6326 27.4435 -28.3141 GPRESSAVG: 43961500 -55.579 23.9061 33.3818 24.9767 25.3566 26.115 36.1758 26.583 -28.0299 TIMING: 43961500 CPU: 51028.6, 0.00977204/step Wall: 51028.6, 0.00977204/step, 16.3912 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43961500 1858.2776 10449.6055 6912.7865 90.2543 -81311.6920 500.9813 0.0000 0.0000 24379.6041 -37120.1827 309.8192 -61499.7868 -36931.4458 309.4998 -375.6925 -349.5414 351539.2569 -18.9815 -19.4174 PRESSURE: 43962000 116.163 141.272 -177.932 141.272 -68.9003 184.667 -177.932 184.667 -63.1196 GPRESSURE: 43962000 104.43 136.167 -212.318 183.095 9.39248 -30.1107 34.1486 130.09 -33.484 PRESSAVG: 43962000 1.31867 -7.65929 29.3773 -7.65929 37.4766 45.1343 29.3773 45.1343 13.7366 GPRESSAVG: 43962000 0.993837 -5.53646 28.6024 -5.88163 37.459 45.4195 30.675 47.4067 13.6469 TIMING: 43962000 CPU: 51033.5, 0.0097316/step Wall: 51033.5, 0.0097316/step, 16.3221 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43962000 1876.2936 10359.0679 6882.6785 91.3848 -81534.9952 844.4075 0.0000 0.0000 24351.9328 -37129.2301 309.4675 -61481.1629 -36954.0545 309.8351 -5.2856 26.7797 350673.0460 17.5106 17.3666 PRESSURE: 43962500 -318.471 -16.8399 39.5577 -16.8399 176.813 157.348 39.5577 157.348 282.911 GPRESSURE: 43962500 -335.733 53.084 0.0644835 -101.452 195.359 37.4319 -6.2868 203.718 328.441 PRESSAVG: 43962500 -11.3305 -16.4571 -31.559 -16.4571 20.3313 30.9774 -31.559 30.9774 5.36762 GPRESSAVG: 43962500 -12.1895 -17.109 -30.9273 -16.9684 22.097 31.9915 -31.4203 31.347 6.42522 TIMING: 43962500 CPU: 51038.3, 0.00971286/step Wall: 51038.3, 0.00971286/step, 16.2893 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43962500 1914.8131 10395.3152 6919.6966 90.4747 -81781.7406 914.2365 0.0000 0.0000 24309.7191 -37237.4855 308.9311 -61547.2045 -37053.6426 309.6694 47.0843 62.6891 350603.8989 4.7895 5.4443 LDB: ============= START OF LOAD BALANCING ============== 51040.5 LDB: ============== END OF LOAD BALANCING =============== 51040.5 LDB: =============== DONE WITH MIGRATION ================ 51040.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51040.9 LDB: Largest compute 2795 load 0.042142 is 12.8% of average load 0.329147 LDB: Average compute 0.012453 is 3.8% of average load 0.329147 LDB: TIME 51040.9 LOAD: AVG 0.329147 MAX 0.354152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51040.9 LOAD: AVG 0.329147 MAX 0.354152 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51040.9 LOAD: AVG 0.329147 MAX 0.347659 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51040.9 LDB: =============== DONE WITH MIGRATION ================ 51040.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43963000 -479.657 180.299 -153.145 180.299 34.0118 -40.6617 -153.145 -40.6617 -83.2628 GPRESSURE: 43963000 -497.916 141.004 -277.123 39.1278 72.8733 -76.5157 -304.364 75.2321 -62.256 PRESSAVG: 43963000 117.388 40.722 -36.7304 40.722 -56.9976 -53.473 -36.7304 -53.473 -14.652 GPRESSAVG: 43963000 117.061 39.9328 -37.2773 40.9095 -57.2521 -52.5231 -36.1271 -54.0334 -15.084 TIMING: 43963000 CPU: 51043.2, 0.00975265/step Wall: 51043.2, 0.00975265/step, 16.3547 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43963000 1922.9667 10393.7654 6939.0064 99.1120 -81487.1653 681.4043 0.0000 0.0000 24572.2305 -36878.6800 312.2671 -61450.9105 -36692.6415 309.1728 -176.3025 -162.4331 351058.6962 15.2461 14.9084 PRESSURE: 43963500 28.1399 -283.075 -26.2694 -283.075 -265.325 477.99 -26.2694 477.99 513.689 GPRESSURE: 43963500 -4.64017 -91.6807 80.7017 -286.535 -129.752 313.929 53.4942 419.794 450.243 PRESSAVG: 43963500 112.504 -45.9142 -0.0420396 -45.9142 -30.3287 -3.15268 -0.0420396 -3.15268 5.9299 GPRESSAVG: 43963500 112.203 -45.541 -1.03427 -46.2666 -30.0662 -4.29612 3.74797 -2.33598 6.81594 TIMING: 43963500 CPU: 51048.1, 0.00971749/step Wall: 51048.1, 0.00971749/step, 16.2943 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43963500 1900.5473 10417.9534 6921.0957 93.3100 -81643.0625 685.4490 0.0000 0.0000 24495.2253 -37129.4818 311.2885 -61624.7071 -36945.6113 310.3678 92.1680 105.2836 350752.2621 29.3683 29.6510 PRESSURE: 43964000 2.40544 148.728 169.371 148.728 266.755 94.3344 169.371 94.3344 52.0371 GPRESSURE: 43964000 59.3908 263.006 251.525 137.821 177.528 49.8214 208.625 33.4241 153.941 PRESSAVG: 43964000 61.2346 0.682065 32.2749 0.682065 2.99583 2.53417 32.2749 2.53417 9.85973 GPRESSAVG: 43964000 61.6752 0.988368 32.5093 0.263816 2.38185 0.387232 31.9414 3.01476 9.85496 TIMING: 43964000 CPU: 51052.9, 0.00973604/step Wall: 51052.9, 0.00973605/step, 16.3241 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43964000 1902.2837 10554.2644 6862.7432 94.2318 -81666.4943 681.7953 0.0000 0.0000 24323.6574 -37247.5186 309.1082 -61571.1760 -37081.8668 309.7898 107.0657 130.2866 348673.2301 24.6967 24.6373 LDB: ============= START OF LOAD BALANCING ============== 51056.1 LDB: ============== END OF LOAD BALANCING =============== 51056.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51056.1 LDB: ============= START OF LOAD BALANCING ============== 51056.5 LDB: Largest compute 98 load 0.041930 is 12.6% of average load 0.332481 LDB: Average compute 0.012525 is 3.8% of average load 0.332481 LDB: TIME 51056.5 LOAD: AVG 0.332481 MAX 0.366198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51056.5 LOAD: AVG 0.332481 MAX 0.366198 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51056.5 LOAD: AVG 0.332481 MAX 0.352173 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51056.5 LDB: =============== DONE WITH MIGRATION ================ 51056.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43964500 318.848 51.0193 -18.0371 51.0193 -751.962 -98.0588 -18.0371 -98.0588 -369.751 GPRESSURE: 43964500 232.98 187.739 -21.256 -54.1084 -530.179 67.6213 -69.1397 -310.495 -471.198 PRESSAVG: 43964500 12.8702 -16.3608 -4.9228 -16.3608 15.0062 4.98991 -4.9228 4.98991 0.724766 GPRESSAVG: 43964500 11.1219 -17.4284 -4.33302 -17.1549 14.6897 5.6342 -6.38414 2.79401 -0.285604 TIMING: 43964500 CPU: 51057.8, 0.00977935/step Wall: 51057.8, 0.00977935/step, 16.3953 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43964500 1874.1364 10369.2990 6925.5760 84.7963 -81397.2890 452.7571 0.0000 0.0000 24391.9588 -37298.7653 309.9762 -61690.7241 -37119.2482 309.7187 -267.6218 -256.1324 351344.7522 9.5337 8.5087 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 104.714 9.25087 -157.772 9.25087 -4.31138 -191.874 -157.772 -191.874 -269.505 GPRESSURE: 43965000 54.1072 -58.9068 66.2611 -20.0901 -24.0073 -275.583 -117.544 -264.11 -189.589 PRESSAVG: 43965000 -10.3222 -9.98434 -15.9528 -9.98434 -38.0003 -9.34829 -15.9528 -9.34829 -18.4113 GPRESSAVG: 43965000 -10.6512 -11.9325 -16.3726 -11.0863 -37.7087 -11.0288 -17.2277 -10.1805 -20.3324 TIMING: 43965000 CPU: 51062.7, 0.00979941/step Wall: 51062.7, 0.00979941/step, 16.4276 hours remaining, 3945.199219 MB of memory 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 1904.2145 10402.5678 6925.8206 80.5245 -81273.7581 571.0299 0.0000 0.0000 24465.9023 -36923.6985 310.9159 -61389.6008 -36752.4180 309.7875 -56.3676 -53.1631 350406.1068 -22.2446 -22.8975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43965000 PRESSURE: 43965500 0.533248 -481.836 274.672 -481.836 430.763 41.2688 274.672 41.2688 18.8042 GPRESSURE: 43965500 168.915 -413.722 221.558 -564.845 349.343 -128.765 411.833 139.204 -43.5145 PRESSAVG: 43965500 34.8692 -27.0341 22.1405 -27.0341 -54.2 18.8451 22.1405 18.8451 11.8176 GPRESSAVG: 43965500 35.5387 -26.1411 22.6949 -27.4859 -54.1583 18.241 24.0389 19.5598 10.493 TIMING: 43965500 CPU: 51067.6, 0.00974134/step Wall: 51067.6, 0.00974134/step, 16.3289 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43965500 1921.0592 10380.1509 6901.9176 94.6403 -81695.1527 799.4091 0.0000 0.0000 24502.8647 -37095.1108 311.3856 -61597.9755 -36923.6336 310.0731 150.0334 158.2480 351591.0169 -2.5044 -2.7089 LDB: ============= START OF LOAD BALANCING ============== 51071.7 LDB: ============== END OF LOAD BALANCING =============== 51071.7 LDB: =============== DONE WITH MIGRATION ================ 51071.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51072.1 LDB: Largest compute 98 load 0.044095 is 13.4% of average load 0.330121 LDB: Average compute 0.012495 is 3.8% of average load 0.330121 LDB: TIME 51072.1 LOAD: AVG 0.330121 MAX 0.352059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51072.1 LOAD: AVG 0.330121 MAX 0.352059 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51072.1 LOAD: AVG 0.330121 MAX 0.349312 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51072.1 LDB: =============== DONE WITH MIGRATION ================ 51072.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43966000 189.308 -84.1731 -80.2891 -84.1731 490.682 -145.037 -80.2891 -145.037 363.895 GPRESSURE: 43966000 413.2 -92.2187 -108.042 -107.216 483.605 -18.8599 -112.274 -96.7976 236.992 PRESSAVG: 43966000 -27.7497 -14.7064 11.9353 -14.7064 -20.077 -13.0229 11.9353 -13.0229 -11.5964 GPRESSAVG: 43966000 -29.2726 -16.1501 11.6402 -13.2602 -19.9939 -12.3227 11.6541 -13.4101 -11.4126 TIMING: 43966000 CPU: 51072.5, 0.00976945/step Wall: 51072.5, 0.00976945/step, 16.3747 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43966000 1943.0752 10315.3828 6866.9841 87.7659 -81435.1601 791.2482 0.0000 0.0000 24447.9489 -36982.7548 310.6877 -61430.7038 -36807.1371 310.4666 347.9618 377.9322 350395.6890 -19.8077 -20.2264 PRESSURE: 43966500 43.9384 145.434 144.593 145.434 -251.661 36.6156 144.593 36.6156 2.63632 GPRESSURE: 43966500 84.7515 47.8629 113.679 67.7174 -303.252 -14.8582 260.142 -54.9368 33.4372 PRESSAVG: 43966500 22.7119 -30.5194 -6.63128 -30.5194 -24.2166 18.0617 -6.63128 18.0617 -28.9093 GPRESSAVG: 43966500 22.8097 -32.0569 -5.84108 -30.7523 -23.6377 18.0412 -6.29896 19.0464 -29.7598 TIMING: 43966500 CPU: 51077.4, 0.00978852/step Wall: 51077.4, 0.00978852/step, 16.4053 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43966500 1906.6793 10437.4343 6925.4664 86.2256 -81331.0805 649.4333 0.0000 0.0000 24462.3106 -36863.5309 310.8702 -61325.8415 -36692.5453 310.1246 -68.3621 -61.6878 351156.2782 -10.1380 -10.1959 PRESSURE: 43967000 -44.7361 91.1151 -365.29 91.1151 157.043 46.1581 -365.29 46.1581 186.012 GPRESSURE: 43967000 28.1664 -20.4784 -270.615 153.439 90.8336 -128.411 -347.701 88.6885 259.754 PRESSAVG: 43967000 72.6691 22.5368 -14.0691 22.5368 -23.7324 -18.2528 -14.0691 -18.2528 9.68443 GPRESSAVG: 43967000 72.7388 23.6466 -12.4915 21.1106 -22.7185 -18.5793 -16.2884 -18.8451 9.40643 TIMING: 43967000 CPU: 51082.2, 0.00971754/step Wall: 51082.2, 0.00971754/step, 16.285 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43967000 1923.7513 10599.7921 6920.5718 89.1469 -81624.9465 805.7425 0.0000 0.0000 24417.4736 -36868.4684 310.3004 -61285.9419 -36690.2248 310.9586 99.4396 126.2515 351789.8110 19.5404 19.8089 LDB: ============= START OF LOAD BALANCING ============== 51087.3 LDB: ============== END OF LOAD BALANCING =============== 51087.3 LDB: =============== DONE WITH MIGRATION ================ 51087.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51087.7 LDB: Largest compute 2463 load 0.046289 is 14.0% of average load 0.329788 LDB: Average compute 0.012461 is 3.8% of average load 0.329788 LDB: TIME 51087.7 LOAD: AVG 0.329788 MAX 0.35625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51087.7 LOAD: AVG 0.329788 MAX 0.35625 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51087.7 LOAD: AVG 0.329788 MAX 0.349249 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51087.7 LDB: =============== DONE WITH MIGRATION ================ 51087.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43967500 302.215 166.059 -258.211 166.059 218.151 -59.0033 -258.211 -59.0033 350.801 GPRESSURE: 43967500 375.815 28.0214 -209.098 18.1921 238.432 -87.8154 -198.43 38.7046 312.045 PRESSAVG: 43967500 49.3109 -17.1632 -34.927 -17.1632 33.8612 -49.3225 -34.927 -49.3225 12.5156 GPRESSAVG: 43967500 51.0859 -16.5352 -35.2937 -16.5118 32.0201 -48.7366 -34.7487 -45.5627 11.9209 TIMING: 43967500 CPU: 51087.1, 0.00974694/step Wall: 51087.1, 0.00974694/step, 16.3329 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43967500 1877.1333 10349.4291 6941.5182 90.7591 -81847.4224 965.3533 0.0000 0.0000 24464.6814 -37158.5480 310.9004 -61623.2294 -36978.2468 310.3639 290.3890 308.7642 350130.4391 31.8959 31.6756 PRESSURE: 43968000 238.546 -120.22 -38.2465 -120.22 -252.947 36.8667 -38.2465 36.8667 -296.06 GPRESSURE: 43968000 176.112 -74.153 -120.681 -150.579 -52.8456 -147.202 7.71621 32.2832 -363.068 PRESSAVG: 43968000 -45.1622 -5.3895 33.8166 -5.3895 3.52126 -64.195 33.8166 -64.195 5.5034 GPRESSAVG: 43968000 -46.2014 -6.64823 34.3036 -6.35833 2.94365 -63.979 33.1628 -65.1493 6.6011 TIMING: 43968000 CPU: 51092, 0.00969567/step Wall: 51092, 0.00969567/step, 16.2456 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43968000 1881.9056 10409.0887 6890.2633 83.3517 -81634.9443 761.2868 0.0000 0.0000 24228.0097 -37381.0384 307.8927 -61609.0481 -37200.1310 308.8143 -103.4874 -79.9337 350184.3107 -12.0459 -12.2189 PRESSURE: 43968500 -226.876 233.707 -102.985 233.707 121.829 159.59 -102.985 159.59 181.479 GPRESSURE: 43968500 -179.171 384.849 18.3396 106.613 360.729 275.9 -173.26 -25.0821 -116.522 PRESSAVG: 43968500 61.7586 8.59038 -14.5781 8.59038 -21.4042 -26.1516 -14.5781 -26.1516 -11.4973 GPRESSAVG: 43968500 61.2576 6.15654 -15.0944 9.03883 -20.3138 -27.8768 -12.9398 -26.1142 -12.1651 TIMING: 43968500 CPU: 51096.8, 0.0097568/step Wall: 51096.8, 0.0097568/step, 16.3467 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43968500 1865.2342 10247.4020 6878.4677 84.9649 -81308.0360 448.3929 0.0000 0.0000 24379.2953 -37404.2790 309.8153 -61783.5743 -37220.7531 308.9208 25.4774 21.6787 349503.5436 9.6191 9.5929 LDB: ============= START OF LOAD BALANCING ============== 51103 LDB: ============== END OF LOAD BALANCING =============== 51103 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51103 LDB: ============= START OF LOAD BALANCING ============== 51103.3 LDB: Largest compute 98 load 0.045916 is 14.0% of average load 0.328606 LDB: Average compute 0.012438 is 3.8% of average load 0.328606 LDB: TIME 51103.3 LOAD: AVG 0.328606 MAX 0.358893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51103.3 LOAD: AVG 0.328606 MAX 0.358893 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51103.3 LOAD: AVG 0.328606 MAX 0.348008 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51103.4 LDB: =============== DONE WITH MIGRATION ================ 51103.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43969000 509.472 -285.004 -65.8063 -285.004 -727.081 269.607 -65.8063 269.607 87.495 GPRESSURE: 43969000 586.258 -354.88 132.54 -189.015 -668.14 328.454 -214.617 95.8675 18.6306 PRESSAVG: 43969000 -10.8542 62.3902 -22.9949 62.3902 -63.6536 -7.70284 -22.9949 -7.70284 -20.0602 GPRESSAVG: 43969000 -9.23612 62.8869 -23.2258 61.7049 -63.9459 -8.84686 -22.0312 -8.38686 -19.4588 TIMING: 43969000 CPU: 51101.8, 0.00984832/step Wall: 51101.8, 0.00984832/step, 16.4987 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43969000 1951.8104 10487.5847 6914.0325 100.9668 -81580.2517 658.1395 0.0000 0.0000 24491.3646 -36976.3533 311.2394 -61467.7179 -36807.2686 309.6547 -43.3715 -21.0838 350697.1887 -31.5227 -30.8803 PRESSURE: 43969500 -93.5604 -221.017 547.274 -221.017 -208.571 -117.49 547.274 -117.49 100.532 GPRESSURE: 43969500 -99.9734 -83.8411 628.131 -321.555 -114.839 -42.1408 316.795 -280.424 80.3209 PRESSAVG: 43969500 66.5376 12.2551 -13.077 12.2551 -44.5484 -15.7674 -13.077 -15.7674 11.2574 GPRESSAVG: 43969500 65.8704 14.3151 -13.7873 14.2136 -42.6498 -14.217 -12.4709 -15.0151 10.7308 TIMING: 43969500 CPU: 51106.6, 0.00978228/step Wall: 51106.6, 0.00978228/step, 16.3867 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43969500 1897.7273 10450.8636 6882.5844 90.4388 -81514.1796 670.6693 0.0000 0.0000 24379.4338 -37142.4624 309.8170 -61521.8961 -36965.7089 309.6819 -67.1998 -44.8304 352681.6947 11.0822 11.3171 WRITING COORDINATES TO DCD FILE AT STEP 43970000 WRITING COORDINATES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43970000 398.822 -53.6411 163.749 -53.6411 146.35 -96.0674 163.749 -96.0674 1244.04 GPRESSURE: 43970000 365.948 -263.336 0.62547 -111.913 168.655 -165.73 149.724 -35.2274 1256.08 PRESSAVG: 43970000 -43.5888 -30.6556 -15.6161 -30.6556 68.8798 -19.7358 -15.6161 -19.7358 -51.4005 GPRESSAVG: 43970000 -43.8407 -31.7928 -15.3429 -32.4411 67.0759 -19.5986 -18.3813 -21.7993 -50.36 TIMING: 43970000 CPU: 51111.5, 0.00980033/step Wall: 51111.5, 0.00980033/step, 16.4156 hours remaining, 3945.199219 MB of memory 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 1873.8693 10375.7450 6907.2390 89.8207 -81613.6103 641.4947 0.0000 0.0000 24458.9923 -37266.4493 310.8281 -61725.4416 -37089.3649 310.2574 596.4030 596.8933 348724.4389 -8.7032 -9.0416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43970000 PRESSURE: 43970500 -405.584 -199.933 153.245 -199.933 35.5422 -79.4216 153.245 -79.4216 315.162 GPRESSURE: 43970500 -376.939 -189.79 -38.4189 -277.891 96.4025 119.52 108.081 80.4694 269.36 PRESSAVG: 43970500 34.6843 -12.7081 -116.192 -12.7081 -4.53739 51.0738 -116.192 51.0738 -5.31877 GPRESSAVG: 43970500 35.8176 -11.4988 -116.192 -14.6419 -4.23891 52.2812 -114.98 52.8365 -6.20639 TIMING: 43970500 CPU: 51116.4, 0.0097648/step Wall: 51116.4, 0.0097648/step, 16.3547 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43970500 1876.5917 10281.2566 6900.9402 90.9045 -81213.5346 498.5543 0.0000 0.0000 24366.7282 -37198.5592 309.6556 -61565.2874 -37009.8582 309.3886 -18.2936 -3.7253 351492.1504 8.2761 8.4574 LDB: ============= START OF LOAD BALANCING ============== 51118.6 LDB: ============== END OF LOAD BALANCING =============== 51118.6 LDB: =============== DONE WITH MIGRATION ================ 51118.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51119 LDB: Largest compute 98 load 0.043648 is 13.3% of average load 0.328894 LDB: Average compute 0.012432 is 3.8% of average load 0.328894 LDB: TIME 51119 LOAD: AVG 0.328894 MAX 0.366069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51119 LOAD: AVG 0.328894 MAX 0.366069 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51119 LOAD: AVG 0.328894 MAX 0.348355 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51119 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51119 PRESSURE: 43971000 258.553 180.185 -56.3506 180.185 -320.758 -180.811 -56.3506 -180.811 -268.316 GPRESSURE: 43971000 272.685 13.9417 46.3423 118.374 -277.713 -198.106 -42.8188 -172.527 -178.511 PRESSAVG: 43971000 -1.76153 38.5384 -6.90374 38.5384 -3.55906 11.6469 -6.90374 11.6469 47.1613 GPRESSAVG: 43971000 -2.33865 38.199 -7.28643 38.0401 -3.10634 10.2243 -6.34249 13.6245 46.6972 TIMING: 43971000 CPU: 51121.3, 0.00964808/step Wall: 51121.3, 0.00964808/step, 16.1578 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43971000 1883.0278 10328.1469 6868.3547 94.0572 -81583.7399 698.8411 0.0000 0.0000 24150.2213 -37561.0908 306.9042 -61711.3121 -37387.8137 309.4266 -110.1737 -61.1799 351331.1721 13.9469 13.7508 PRESSURE: 43971500 -17.631 -118.354 139.899 -118.354 75.2827 154.264 139.899 154.264 -660.36 GPRESSURE: 43971500 -186.441 -5.21473 226.36 -114.008 170.92 73.0918 288.965 193.582 -540.769 PRESSAVG: 43971500 -39.536 -26.4161 -74.249 -26.4161 21.8506 -40.4587 -74.249 -40.4587 -22.0568 GPRESSAVG: 43971500 -38.234 -27.8988 -73.4051 -23.636 23.1409 -41.0364 -74.6381 -41.4065 -21.6127 TIMING: 43971500 CPU: 51126.1, 0.00964098/step Wall: 51126.1, 0.00964098/step, 16.1446 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43971500 1952.7930 10230.4340 6904.5794 83.4209 -81677.9246 643.5929 0.0000 0.0000 24302.5114 -37560.5929 308.8395 -61863.1043 -37388.3870 307.9552 -200.9028 -185.4304 351252.0469 -13.2474 -12.2353 PRESSURE: 43972000 -599.5 -261.658 -123.552 -261.658 -466.387 284.469 -123.552 284.469 390.9 GPRESSURE: 43972000 -559.782 -103.153 -262.787 -226.143 -321.517 339.767 -16.1959 177.325 282.86 PRESSAVG: 43972000 28.6139 -26.3684 4.39595 -26.3684 19.3926 25.6155 4.39595 25.6155 34.9027 GPRESSAVG: 43972000 29.4518 -28.7421 4.66807 -26.8364 18.4153 26.6006 4.16191 25.9193 35.8452 TIMING: 43972000 CPU: 51130.9, 0.00964787/step Wall: 51130.9, 0.00964787/step, 16.1548 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43972000 1956.2734 10507.0282 6923.9340 93.8812 -81325.7593 474.3708 0.0000 0.0000 24473.9197 -36896.3521 311.0178 -61370.2718 -36721.8969 310.2005 -224.9957 -199.4797 350679.0798 27.6364 27.9041 LDB: ============= START OF LOAD BALANCING ============== 51134 LDB: ============== END OF LOAD BALANCING =============== 51134 LDB: =============== DONE WITH MIGRATION ================ 51134 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51134.4 LDB: Largest compute 78 load 0.045563 is 13.8% of average load 0.329773 LDB: Average compute 0.012499 is 3.8% of average load 0.329773 LDB: TIME 51134.4 LOAD: AVG 0.329773 MAX 0.362638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51134.4 LOAD: AVG 0.329773 MAX 0.362638 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51134.4 LOAD: AVG 0.329773 MAX 0.349066 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51134.4 LDB: =============== DONE WITH MIGRATION ================ 51134.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43972500 274.14 105.478 415.545 105.478 261.559 393.082 415.545 393.082 -243.071 GPRESSURE: 43972500 268.846 -21.7404 280.404 33.7079 347.832 347.33 214.913 160.805 -286.748 PRESSAVG: 43972500 28.9229 11.3416 -33.4559 11.3416 58.324 1.62781 -33.4559 1.62781 2.35391 GPRESSAVG: 43972500 28.6292 12.7299 -34.4353 10.9445 58.3418 0.561197 -34.6621 -0.615506 1.61146 TIMING: 43972500 CPU: 51135.8, 0.00971662/step Wall: 51135.8, 0.00971662/step, 16.2686 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43972500 1948.1902 10388.2660 6889.2544 91.7286 -81518.8798 723.5447 0.0000 0.0000 24303.8536 -37174.0423 308.8565 -61477.8959 -37007.5581 310.6861 97.5426 109.9769 349834.6496 29.8670 29.5275 PRESSURE: 43973000 289.841 246.526 -227.789 246.526 449.15 -314.745 -227.789 -314.745 237.411 GPRESSURE: 43973000 246.32 366.957 -142.521 287.526 600.383 -337.794 -2.82514 -293.715 204.244 PRESSAVG: 43973000 35.3196 7.3961 -5.25552 7.3961 10.7114 12.45 -5.25552 12.45 -20.3477 GPRESSAVG: 43973000 34.8622 6.18772 -5.16626 5.29451 11.0556 13.5167 -4.67302 11.8394 -21.3414 TIMING: 43973000 CPU: 51140.6, 0.00969104/step Wall: 51140.6, 0.00969104/step, 16.2244 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43973000 1841.0573 10460.9505 6917.3741 97.7140 -81429.4583 679.1980 0.0000 0.0000 24288.9082 -37144.2560 308.6666 -61433.1643 -36970.9326 309.2521 325.4674 350.3157 350744.7257 8.5611 8.1921 PRESSURE: 43973500 -156.839 -381.597 218.412 -381.597 -520.193 -102.447 218.412 -102.447 -462.652 GPRESSURE: 43973500 -242.028 -171.736 235.11 -437.687 -297.617 24.9406 449.755 -94.0996 -540.63 PRESSAVG: 43973500 -60.4365 28.2518 17.8404 28.2518 89.1638 -42.608 17.8404 -42.608 1.23034 GPRESSAVG: 43973500 -60.7523 27.1286 19.3542 28.6588 89.3186 -41.7822 20.2808 -44.057 1.36181 TIMING: 43973500 CPU: 51145.4, 0.00967693/step Wall: 51145.4, 0.00967693/step, 16.1994 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43973500 1897.9165 10358.1326 6898.3742 84.3768 -81295.5182 436.0683 0.0000 0.0000 24349.0544 -37271.5953 309.4310 -61620.6497 -37091.3240 309.3390 -379.8947 -360.0916 349930.7602 9.9859 9.9761 LDB: ============= START OF LOAD BALANCING ============== 51149.5 LDB: ============== END OF LOAD BALANCING =============== 51149.5 LDB: =============== DONE WITH MIGRATION ================ 51149.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51149.9 LDB: Largest compute 78 load 0.043100 is 13.1% of average load 0.329307 LDB: Average compute 0.012437 is 3.8% of average load 0.329307 LDB: TIME 51149.9 LOAD: AVG 0.329307 MAX 0.352424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51149.9 LOAD: AVG 0.329307 MAX 0.352424 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51149.9 LOAD: AVG 0.329307 MAX 0.348552 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51149.9 LDB: =============== DONE WITH MIGRATION ================ 51149.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43974000 14.0554 111.799 363.892 111.799 285.893 -302.225 363.892 -302.225 12.6082 GPRESSURE: 43974000 -23.4345 148.944 277.961 230.763 347.568 -356.957 387.466 -336.602 99.4372 PRESSAVG: 43974000 -40.6129 -18.4009 27.0233 -18.4009 38.8006 -12.381 27.0233 -12.381 14.8238 GPRESSAVG: 43974000 -39.1767 -16.9949 28.0964 -20.1607 37.5763 -11.4141 25.2339 -12.8545 14.9145 TIMING: 43974000 CPU: 51150.3, 0.00969315/step Wall: 51150.3, 0.00969315/step, 16.2253 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43974000 1868.3561 10392.3345 6918.2671 88.8258 -81343.5193 491.5163 0.0000 0.0000 24212.6925 -37371.5268 307.6980 -61584.2194 -37189.5248 308.5897 104.1857 141.1902 350031.0733 4.3372 4.4381 PRESSURE: 43974500 -163.406 98.714 -155.802 98.714 408.33 109.953 -155.802 109.953 -408.414 GPRESSURE: 43974500 -183.534 338.152 -143.311 123.625 337.68 -128.072 -107.993 97.7724 -294.147 PRESSAVG: 43974500 -32.7896 -33.5018 28.5246 -33.5018 50.0656 -41.4307 28.5246 -41.4307 -10.4455 GPRESSAVG: 43974500 -33.3934 -32.4499 26.7299 -32.4134 49.4115 -43.2546 28.53 -41.0101 -10.58 TIMING: 43974500 CPU: 51155.1, 0.00966171/step Wall: 51155.1, 0.00966171/step, 16.1713 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43974500 1899.5974 10404.1021 6899.5110 92.0156 -81427.9075 533.0226 0.0000 0.0000 24360.3097 -37239.3491 309.5740 -61599.6588 -37058.1177 308.9135 -54.4967 -46.6673 350571.1463 2.2768 1.8127 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 -711.822 -35.7382 19.2585 -35.7382 -429.534 187.379 19.2585 187.379 -429.967 GPRESSURE: 43975000 -579.739 -186.803 -167.088 11.1319 -587.987 162.788 38.1471 392.329 -236.219 PRESSAVG: 43975000 -60.9076 -51.0505 28.1259 -51.0505 1.34545 -51.3924 28.1259 -51.3924 -1.88684 GPRESSAVG: 43975000 -60.1077 -51.8908 27.2817 -51.9724 2.91437 -48.9732 27.9705 -49.6814 -3.09397 TIMING: 43975000 CPU: 51159.9, 0.00965131/step Wall: 51159.9, 0.00965131/step, 16.1525 hours remaining, 3945.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43975000 1853.1396 10434.5405 6868.3131 74.7555 -80962.9692 294.6883 0.0000 0.0000 24475.7954 -36961.7368 311.0416 -61437.5322 -36778.3631 309.7076 -523.7742 -467.9819 351335.6504 -20.4830 -20.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43975000 LDB: ============= START OF LOAD BALANCING ============== 51165 LDB: ============== END OF LOAD BALANCING =============== 51165 LDB: =============== DONE WITH MIGRATION ================ 51165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51165.4 LDB: Largest compute 78 load 0.043423 is 13.1% of average load 0.330450 LDB: Average compute 0.012445 is 3.8% of average load 0.330450 LDB: TIME 51165.4 LOAD: AVG 0.33045 MAX 0.357003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51165.4 LOAD: AVG 0.33045 MAX 0.357003 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51165.4 LOAD: AVG 0.33045 MAX 0.349935 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51165.4 LDB: =============== DONE WITH MIGRATION ================ 51165.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43975500 -305.694 -13.3488 125.934 -13.3488 78.2976 -30.9951 125.934 -30.9951 180.075 GPRESSURE: 43975500 -307.696 59.3831 209.594 -93.8797 159.118 -116.478 75.4883 71.0244 83.853 PRESSAVG: 43975500 -11.3251 -15.4467 -34.0811 -15.4467 -21.5614 28.722 -34.0811 28.722 2.16254 GPRESSAVG: 43975500 -12.392 -14.8663 -33.6458 -14.0265 -23.3422 30.2362 -33.7339 26.407 2.06522 TIMING: 43975500 CPU: 51164.8, 0.00968046/step Wall: 51164.8, 0.00968046/step, 16.2 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43975500 1878.5385 10387.3125 6887.7676 93.6020 -81456.8181 563.8168 0.0000 0.0000 24422.0987 -37223.6820 310.3592 -61645.7806 -37028.5197 310.1928 -15.7738 -21.5750 349926.0341 -10.2413 -11.2230 PRESSURE: 43976000 -608.617 -128.222 -54.005 -128.222 -93.928 -176.008 -54.005 -176.008 552.394 GPRESSURE: 43976000 -408.641 0.602024 -256.343 -71.8863 -25.1145 -235.147 48.8787 -45.343 370.92 PRESSAVG: 43976000 -72.6013 -6.6068 -21.704 -6.6068 49.0851 0.153968 -21.704 0.153968 13.0684 GPRESSAVG: 43976000 -73.6936 -5.5132 -22.081 -7.43524 49.2388 -0.553483 -22.8016 0.612262 13.4313 TIMING: 43976000 CPU: 51169.6, 0.00968996/step Wall: 51169.6, 0.00968996/step, 16.2145 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43976000 1882.7220 10461.1307 6908.8410 81.6889 -81710.7626 738.9694 0.0000 0.0000 24518.6791 -37118.7315 311.5866 -61637.4106 -36932.9806 309.9433 -50.0503 -20.9450 349744.0479 -3.4826 -3.6745 PRESSURE: 43976500 -126.303 246.039 -0.0351292 246.039 -222.629 130.284 -0.0351291 130.284 667.283 GPRESSURE: 43976500 -18.4455 66.4853 -18.2625 149.102 -186.328 85.4652 105.499 -59.8683 546.564 PRESSAVG: 43976500 35.0144 1.09593 -43.9461 1.09593 -45.9088 -15.7744 -43.9461 -15.7744 1.9659 GPRESSAVG: 43976500 35.0466 0.0827544 -45.191 1.32765 -46.2112 -15.6505 -46.8272 -16.6915 2.5978 TIMING: 43976500 CPU: 51174.4, 0.00963629/step Wall: 51174.4, 0.00963629/step, 16.1234 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43976500 1875.5191 10630.9798 6884.1282 82.3771 -81646.8452 808.3609 0.0000 0.0000 24521.3154 -36844.1647 311.6201 -61365.4800 -36667.9525 310.9376 106.1169 113.9302 350864.6578 -2.9762 -2.8556 LDB: ============= START OF LOAD BALANCING ============== 51180.5 LDB: ============== END OF LOAD BALANCING =============== 51180.5 LDB: =============== DONE WITH MIGRATION ================ 51180.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51180.9 LDB: Largest compute 78 load 0.044071 is 13.4% of average load 0.328215 LDB: Average compute 0.012392 is 3.8% of average load 0.328215 LDB: TIME 51180.9 LOAD: AVG 0.328215 MAX 0.351127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51180.9 LOAD: AVG 0.328215 MAX 0.351127 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51180.9 LOAD: AVG 0.328215 MAX 0.346878 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51180.9 LDB: =============== DONE WITH MIGRATION ================ 51180.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43977000 -332.564 -156.419 -332.839 -156.419 -706.676 -364.56 -332.839 -364.56 48.3064 GPRESSURE: 43977000 -331.551 -144.468 -287.712 -38.217 -605.506 -487.008 -197.558 -490.69 -65.3389 PRESSAVG: 43977000 -12.7536 27.6875 -37.1146 27.6875 -35.358 -49.7518 -37.1146 -49.7518 -8.76547 GPRESSAVG: 43977000 -12.1342 31.2248 -36.9571 28.0153 -37.2651 -47.5246 -38.2821 -49.4992 -7.26769 TIMING: 43977000 CPU: 51179.3, 0.00962322/step Wall: 51179.3, 0.00962322/step, 16.1002 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43977000 1899.4163 10385.1743 6833.1776 83.6994 -81018.4844 506.3950 0.0000 0.0000 24360.5349 -36950.0870 309.5768 -61310.6219 -36769.1343 310.8293 -330.3113 -334.1320 353359.7251 -18.9590 -18.8890 PRESSURE: 43977500 -100.179 280.332 -114.8 280.332 473.208 70.6612 -114.8 70.6612 368.2 GPRESSURE: 43977500 19.3723 353.473 -116.13 -68.5625 446.644 262.132 -162.785 -90.4324 306.392 PRESSAVG: 43977500 -41.0978 8.49611 -28.7031 8.49611 -10.5878 15.4065 -28.7031 15.4065 5.46581 GPRESSAVG: 43977500 -41.9735 9.20077 -27.2874 8.77703 -9.09938 15.9581 -28.9054 15.7892 5.32204 TIMING: 43977500 CPU: 51184.1, 0.00969903/step Wall: 51184.1, 0.00969903/step, 16.2257 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43977500 1915.4813 10441.1434 6941.7722 96.6848 -81782.6040 937.7191 0.0000 0.0000 24363.5031 -37086.3000 309.6146 -61449.8031 -36905.0698 310.4240 247.0766 257.4694 351486.5503 -15.4066 -15.2503 PRESSURE: 43978000 151.107 -367.831 -145.671 -367.831 -158.737 -149.617 -145.671 -149.617 -490.547 GPRESSURE: 43978000 123.054 -354.423 -242.667 -325.654 -152.296 -122.223 -171.552 -152.003 -353.827 PRESSAVG: 43978000 49.6621 -80.5004 -0.887283 -80.5004 -38.0794 45.6982 -0.887283 45.6982 -12.2311 GPRESSAVG: 43978000 49.1078 -80.9643 -1.12015 -78.5532 -37.4959 45.1878 1.5684 43.8951 -11.4304 TIMING: 43978000 CPU: 51188.9, 0.00962186/step Wall: 51188.9, 0.00962186/step, 16.0952 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43978000 1993.9422 10347.3457 6937.4247 79.4800 -81487.5991 727.6587 0.0000 0.0000 24385.0142 -37016.7335 309.8879 -61401.7477 -36835.6777 309.6169 -166.0589 -127.6894 351433.4124 -0.2161 0.0605 PRESSURE: 43978500 -413.11 19.5475 -73.8964 19.5475 -148.337 -100.85 -73.8964 -100.85 -154.699 GPRESSURE: 43978500 -323.861 -123.418 -28.2633 140.303 -129.078 7.03971 3.92049 -25.6725 -184.924 PRESSAVG: 43978500 11.253 -41.5105 15.6347 -41.5105 -2.56278 -4.17282 15.6347 -4.17282 -23.4469 GPRESSAVG: 43978500 8.9775 -41.2691 14.3986 -41.2829 -3.58209 -5.56039 15.1016 -4.6393 -22.5091 TIMING: 43978500 CPU: 51193.7, 0.00962413/step Wall: 51193.7, 0.00962413/step, 16.0977 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43978500 1922.0877 10390.0592 6943.1613 101.4785 -81399.5147 766.0686 0.0000 0.0000 24388.4418 -36888.2176 309.9315 -61276.6593 -36710.2708 310.0861 -238.7153 -212.6209 350697.5776 -4.9189 -5.7045 LDB: ============= START OF LOAD BALANCING ============== 51195.9 LDB: ============== END OF LOAD BALANCING =============== 51195.9 LDB: =============== DONE WITH MIGRATION ================ 51195.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51196.3 LDB: Largest compute 78 load 0.043546 is 13.2% of average load 0.329283 LDB: Average compute 0.012443 is 3.8% of average load 0.329283 LDB: TIME 51196.3 LOAD: AVG 0.329283 MAX 0.355747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51196.3 LOAD: AVG 0.329283 MAX 0.355747 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51196.3 LOAD: AVG 0.329283 MAX 0.348113 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51196.3 LDB: =============== DONE WITH MIGRATION ================ 51196.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43979000 68.63 -105.945 167.116 -105.945 480.302 163.54 167.116 163.54 249.605 GPRESSURE: 43979000 116.682 -118.412 29.0555 -235.893 502.831 118.93 169.791 200.752 222.523 PRESSAVG: 43979000 12.2833 -51.1093 30.39 -51.1093 -15.0908 -8.60669 30.39 -8.60669 -6.69259 GPRESSAVG: 43979000 10.783 -50.8912 29.1956 -51.4167 -14.456 -6.56555 30.489 -9.05635 -5.75086 TIMING: 43979000 CPU: 51198.6, 0.00964579/step Wall: 51198.6, 0.00964579/step, 16.1326 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43979000 1846.6020 10329.8542 6924.9574 89.4600 -81709.8307 984.4018 0.0000 0.0000 24435.9167 -37098.6384 310.5348 -61534.5552 -36909.3705 309.9537 266.1789 280.6786 350806.7491 -3.1667 -3.1413 PRESSURE: 43979500 -45.1573 92.2858 106.123 92.2858 263.974 -36.0823 106.123 -36.0823 -426.493 GPRESSURE: 43979500 15.1967 124.705 182.617 169.736 277.734 10.5372 312.746 -78.8861 -403.381 PRESSAVG: 43979500 -8.26414 -63.1454 35.8235 -63.1454 5.31366 -69.4356 35.8235 -69.4356 10.1133 GPRESSAVG: 43979500 -7.80344 -63.3235 36.4591 -63.1328 5.54798 -73.661 35.6999 -68.0403 9.82451 TIMING: 43979500 CPU: 51203.4, 0.00968713/step Wall: 51203.4, 0.00968713/step, 16.2004 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43979500 1906.5414 10417.3197 6971.1786 97.1106 -81545.6395 648.1995 0.0000 0.0000 24483.3795 -37021.9103 311.1380 -61505.2897 -36851.1155 309.8183 -69.2256 -36.8171 349823.3268 2.3876 2.5230 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 439.546 145.249 -341.41 145.249 709.435 -498.395 -341.41 -498.395 921.034 GPRESSURE: 43980000 333.742 101.64 -435.617 65.2858 874.548 -421.638 -311.72 -618.245 914.737 PRESSAVG: 43980000 18.3206 1.63769 16.629 1.63769 -1.28976 -30.1994 16.629 -30.1994 -9.59327 GPRESSAVG: 43980000 19.9251 2.70146 15.5584 1.43222 -2.59787 -30.8068 16.0159 -29.9921 -8.67307 TIMING: 43980000 CPU: 51208.2, 0.00963805/step Wall: 51208.2, 0.00963805/step, 16.117 hours remaining, 3945.199219 MB of memory 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 1879.4659 10541.4486 6947.7750 85.8804 -81509.1242 734.5140 0.0000 0.0000 24582.9360 -36737.1045 312.4031 -61320.0404 -36555.9070 311.9162 690.0051 707.6756 349248.2011 2.4792 2.8847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43980000 LDB: ============= START OF LOAD BALANCING ============== 51211.4 LDB: ============== END OF LOAD BALANCING =============== 51211.4 LDB: =============== DONE WITH MIGRATION ================ 51211.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51211.7 LDB: Largest compute 78 load 0.042069 is 12.8% of average load 0.329563 LDB: Average compute 0.012452 is 3.8% of average load 0.329563 LDB: TIME 51211.8 LOAD: AVG 0.329563 MAX 0.352788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51211.8 LOAD: AVG 0.329563 MAX 0.352788 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51211.8 LOAD: AVG 0.329563 MAX 0.348236 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51211.8 LDB: =============== DONE WITH MIGRATION ================ 51211.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43980500 -385.716 236.597 134.54 236.597 -888.934 233.978 134.54 233.978 -479.375 GPRESSURE: 43980500 -373.056 52.2091 -16.7354 157.808 -795.132 218.004 121.084 268.8 -564.324 PRESSAVG: 43980500 -9.46861 51.1108 -30.4369 51.1108 16.9345 -61.5054 -30.4369 -61.5054 19.9338 GPRESSAVG: 43980500 -11.9507 49.5635 -31.0737 50.8694 15.9215 -61.647 -31.4493 -59.5165 20.2348 TIMING: 43980500 CPU: 51213, 0.00963244/step Wall: 51213, 0.00963244/step, 16.1062 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43980500 1921.8882 10429.8425 6950.2027 94.0798 -81393.7625 634.9190 0.0000 0.0000 24358.7943 -37004.0360 309.5547 -61362.8303 -36832.2399 311.5503 -584.6749 -577.5038 351199.5559 9.1332 8.0685 PRESSURE: 43981000 -461.811 -218.335 201.339 -218.335 -527.255 -2.99638 201.339 -2.99638 -72.0093 GPRESSURE: 43981000 -387.795 -27.9555 85.5372 -122.063 -501.46 -134.715 209.02 -71.019 -121.886 PRESSAVG: 43981000 -0.375703 10.9181 -32.503 10.9181 -42.2992 -73.2881 -32.503 -73.2881 -2.39208 GPRESSAVG: 43981000 0.327098 14.0347 -32.8189 13.1605 -41.0598 -71.2981 -31.9756 -72.8102 -4.25638 TIMING: 43981000 CPU: 51217.8, 0.00959924/step Wall: 51217.8, 0.00959924/step, 16.0494 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43981000 1845.3449 10487.3585 6869.8026 93.5558 -81213.7284 314.0450 0.0000 0.0000 24493.3988 -37110.2227 311.2653 -61603.6216 -36923.3864 311.1134 -353.6919 -337.0471 350867.6186 -15.0223 -14.9964 PRESSURE: 43981500 -126.99 -0.658284 147.81 -0.658284 303.27 -264.564 147.81 -264.564 60.4011 GPRESSURE: 43981500 40.4559 14.8658 204.08 -103.121 307.339 -384.916 207.921 -134.111 -63.5222 PRESSAVG: 43981500 24.6859 -10.4802 17.1859 -10.4802 -49.9498 34.6086 17.1859 34.6086 0.359865 GPRESSAVG: 43981500 23.5904 -10.8632 18.1264 -6.87598 -49.9767 32.8231 18.8346 33.4447 1.82477 TIMING: 43981500 CPU: 51222.7, 0.00968042/step Wall: 51222.7, 0.00968042/step, 16.1838 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43981500 1875.1922 10373.4720 6849.0120 97.2834 -81622.8847 901.6952 0.0000 0.0000 24264.9927 -37261.2373 308.3627 -61526.2299 -37089.0409 308.8370 78.8937 94.7575 350560.4931 -8.3014 -8.1872 LDB: ============= START OF LOAD BALANCING ============== 51226.8 LDB: ============== END OF LOAD BALANCING =============== 51226.8 LDB: =============== DONE WITH MIGRATION ================ 51226.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51227.2 LDB: Largest compute 78 load 0.043740 is 13.3% of average load 0.329348 LDB: Average compute 0.012459 is 3.8% of average load 0.329348 LDB: TIME 51227.2 LOAD: AVG 0.329348 MAX 0.355174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51227.2 LOAD: AVG 0.329348 MAX 0.355174 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51227.2 LOAD: AVG 0.329348 MAX 0.348655 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51227.2 LDB: =============== DONE WITH MIGRATION ================ 51227.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43982000 10.2502 -77.9915 -402.327 -77.9915 -295.214 -67.3839 -402.327 -67.3839 172.587 GPRESSURE: 43982000 109.551 -138.659 -395.87 -116.386 -353.281 -131.185 -482.636 20.1907 181.687 PRESSAVG: 43982000 34.6824 35.579 -27.3766 35.579 -59.3819 6.12369 -27.3766 6.12369 11.1901 GPRESSAVG: 43982000 34.4986 34.5811 -27.8307 35.1859 -59.832 6.68759 -28.2588 6.42592 11.441 TIMING: 43982000 CPU: 51227.5, 0.00966433/step Wall: 51227.5, 0.00966433/step, 16.1555 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43982000 1972.3380 10469.8920 6879.4382 88.1134 -81501.1678 623.7623 0.0000 0.0000 24184.5138 -37283.1101 307.3399 -61467.6240 -37119.5587 309.4088 -37.4590 -20.6810 349765.4125 -4.5031 -4.6308 PRESSURE: 43982500 -515.819 156.697 -158.167 156.697 -295.787 149.82 -158.167 149.82 31.2485 GPRESSURE: 43982500 -355.655 57.621 -125.942 59.0546 -222.873 106.257 -361.778 -25.6919 -120.12 PRESSAVG: 43982500 -33.1254 27.5445 29.9396 27.5445 -5.38053 9.46101 29.9396 9.46101 27.6008 GPRESSAVG: 43982500 -31.9876 28.421 30.1269 28.2462 -5.36787 9.568 29.7522 8.93501 27.8439 TIMING: 43982500 CPU: 51232.3, 0.00966344/step Wall: 51232.3, 0.00966344/step, 16.1527 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43982500 1943.7563 10470.8062 6895.0488 82.9161 -81420.9310 643.6856 0.0000 0.0000 24263.0788 -37121.6392 308.3384 -61384.7180 -36938.3563 310.1147 -260.1192 -232.8827 351159.5018 -3.6351 -3.1705 PRESSURE: 43983000 -671.496 323.399 -143.633 323.399 -520.382 189.29 -143.633 189.29 56.8068 GPRESSURE: 43983000 -663.212 261.694 -295.213 139.639 -445.093 165.241 -109.687 69.1788 46.1244 PRESSAVG: 43983000 -38.19 -12.1123 19.1454 -12.1123 18.1637 1.98129 19.1454 1.98129 -10.5568 GPRESSAVG: 43983000 -37.8101 -11.7253 20.1711 -11.0192 19.9288 -0.0607552 18.8814 2.64233 -9.6837 TIMING: 43983000 CPU: 51237.1, 0.00962786/step Wall: 51237.1, 0.00962786/step, 16.0919 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43983000 1932.3167 10571.9208 6882.6894 96.0771 -81271.3689 581.7486 0.0000 0.0000 24503.9610 -36702.6554 311.3995 -61206.6164 -36511.8942 311.7800 -378.3569 -354.0602 352209.1792 -10.1944 -9.1884 LDB: ============= START OF LOAD BALANCING ============== 51242.2 LDB: ============== END OF LOAD BALANCING =============== 51242.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51242.2 LDB: ============= START OF LOAD BALANCING ============== 51242.6 LDB: Largest compute 2463 load 0.044153 is 13.4% of average load 0.330374 LDB: Average compute 0.012485 is 3.8% of average load 0.330374 LDB: TIME 51242.6 LOAD: AVG 0.330374 MAX 0.350916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51242.6 LOAD: AVG 0.330374 MAX 0.350916 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51242.6 LOAD: AVG 0.330374 MAX 0.349144 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51242.6 LDB: =============== DONE WITH MIGRATION ================ 51242.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43983500 -122.546 -41.9052 240.585 -41.9052 639.681 220.526 240.585 220.526 320.159 GPRESSURE: 43983500 -31.6322 -31.2292 322.281 11.099 564.118 161.56 49.772 238.541 359.062 PRESSAVG: 43983500 41.496 -22.7819 14.7502 -22.7819 -16.4628 -0.745153 14.7502 -0.745153 -8.4973 GPRESSAVG: 43983500 41.1821 -21.56 12.5827 -25.894 -17.6668 2.20875 17.1007 0.628836 -9.01801 TIMING: 43983500 CPU: 51241.9, 0.00957993/step Wall: 51241.9, 0.00957993/step, 16.0105 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43983500 1905.7675 10489.5242 6874.7026 80.0484 -81315.8621 587.4781 0.0000 0.0000 24203.6684 -37174.6728 307.5834 -61378.3412 -37000.3564 310.9189 279.0981 297.1826 349959.6495 5.5120 4.8324 PRESSURE: 43984000 402.839 96.6431 269.217 96.6431 -860.393 157.652 269.217 157.652 -99.7281 GPRESSURE: 43984000 270.469 -27.207 248.589 158.753 -704.593 49.7013 221.072 236.603 -41.0911 PRESSAVG: 43984000 38.6344 -80.0002 17.6396 -80.0002 -8.70586 -7.97822 17.6396 -7.97822 -16.3055 GPRESSAVG: 43984000 39.7733 -81.5818 18.4675 -79.6491 -8.30994 -8.13998 15.981 -9.41552 -17.0753 TIMING: 43984000 CPU: 51246.8, 0.00962668/step Wall: 51246.8, 0.00962668/step, 16.0873 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43984000 1880.8212 10369.0334 6870.0108 101.2975 -81472.0969 586.4768 0.0000 0.0000 24406.3033 -37258.1539 310.1585 -61664.4572 -37069.2602 310.1190 -185.7608 -158.4049 350589.5283 4.5410 4.7960 PRESSURE: 43984500 -682.254 -143.688 -9.32522 -143.688 176.037 166.127 -9.32522 166.127 -93.5286 GPRESSURE: 43984500 -550.336 -252.873 26.1278 -250.268 265.048 206.239 -49.3559 189.619 -244.74 PRESSAVG: 43984500 45.4457 -29.3676 14.2443 -29.3676 -31.5547 12.9501 14.2443 12.9501 2.5531 GPRESSAVG: 43984500 44.5726 -29.4595 14.2943 -28.0714 -31.7544 13.6302 13.3711 13.2411 3.89007 TIMING: 43984500 CPU: 51251.6, 0.00967642/step Wall: 51251.6, 0.00967642/step, 16.169 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43984500 1905.0464 10304.4226 6824.8307 97.0111 -81484.1749 611.0162 0.0000 0.0000 24463.8053 -37278.0426 310.8892 -61741.8479 -37089.0367 309.9823 -199.9152 -176.6761 350499.4560 5.4813 5.5694 LDB: ============= START OF LOAD BALANCING ============== 51257.7 LDB: ============== END OF LOAD BALANCING =============== 51257.7 LDB: =============== DONE WITH MIGRATION ================ 51257.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51258 LDB: Largest compute 2523 load 0.043026 is 13.1% of average load 0.328237 LDB: Average compute 0.012422 is 3.8% of average load 0.328237 LDB: TIME 51258 LOAD: AVG 0.328237 MAX 0.348965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51258 LOAD: AVG 0.328237 MAX 0.348965 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51258 LOAD: AVG 0.328237 MAX 0.347446 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51258 LDB: =============== DONE WITH MIGRATION ================ 51258 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 -353.141 239.409 -99.2187 239.409 -236.523 -127.754 -99.2187 -127.754 -326.989 GPRESSURE: 43985000 -413.701 268.922 -35.5089 330.241 -300.096 2.26129 -157.24 -213.277 -171.105 PRESSAVG: 43985000 19.9543 -40.7246 2.43292 -40.7246 -22.6518 5.56967 2.43292 5.56967 2.12405 GPRESSAVG: 43985000 19.5529 -37.9839 2.74158 -42.1379 -21.9728 6.30426 1.41466 5.04573 0.150958 TIMING: 43985000 CPU: 51256.5, 0.0097345/step Wall: 51256.5, 0.0097345/step, 16.2647 hours remaining, 3945.199219 MB of memory 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 1863.3324 10360.4408 6839.0051 76.7873 -81489.9728 722.8129 0.0000 0.0000 24441.8796 -37185.7147 310.6106 -61627.5943 -37005.5295 309.5362 -305.5512 -294.9674 350082.1993 -0.1911 -0.7563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43985000 PRESSURE: 43985500 -281.176 -239.311 -31.9546 -239.311 -337.698 37.8228 -31.9546 37.8228 -147.684 GPRESSURE: 43985500 -216.659 -129.233 -148.483 -174.272 -255.367 -18.7867 -8.78126 -47.2434 -256.817 PRESSAVG: 43985500 32.142 24.5339 19.9929 24.5339 3.75297 28.9453 19.9929 28.9453 3.76963 GPRESSAVG: 43985500 32.3706 23.1722 18.6861 23.7207 1.55217 26.768 20.6197 29.7969 4.54176 TIMING: 43985500 CPU: 51261.3, 0.00970644/step Wall: 51261.3, 0.00970644/step, 16.2165 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43985500 1882.4218 10486.6917 6926.1711 99.1705 -81237.1670 527.1735 0.0000 0.0000 24533.9961 -36781.5423 311.7812 -61315.5384 -36608.5616 310.6534 -255.5194 -242.9474 352351.6767 13.2215 12.8215 PRESSURE: 43986000 -44.6483 227.433 -202.668 227.433 71.191 -153.793 -202.668 -153.793 84.8509 GPRESSURE: 43986000 27.8732 334.759 -109.244 39.3619 67.8932 -72.1925 -110.661 -123.515 45.5551 PRESSAVG: 43986000 16.2025 -32.7932 -17.2706 -32.7932 11.9017 29.8547 -17.2706 29.8547 5.38118 GPRESSAVG: 43986000 16.1064 -32.8282 -17.7434 -33.3618 11.8503 31.7535 -16.7565 27.7899 4.66741 TIMING: 43986000 CPU: 51266.2, 0.00970005/step Wall: 51266.2, 0.00970005/step, 16.2045 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43986000 1900.7677 10433.5597 6977.9082 98.8588 -81304.3344 545.7357 0.0000 0.0000 24371.0909 -36976.4133 309.7110 -61347.5042 -36794.3002 311.0178 37.1312 47.1072 351612.5978 11.1618 10.8747 PRESSURE: 43986500 -871.396 63.0059 110.326 63.0059 -310.185 76.2521 110.326 76.2521 -168.323 GPRESSURE: 43986500 -805.665 141.149 170.361 -52.8857 -143.295 123.834 139.948 156.437 -321.236 PRESSAVG: 43986500 51.533 -5.98964 -8.37863 -5.98964 -2.48278 -42.3562 -8.37863 -42.3562 -0.741983 GPRESSAVG: 43986500 50.4444 -8.14122 -8.05463 -4.07669 -2.51229 -42.5696 -8.12537 -39.6685 -2.02785 TIMING: 43986500 CPU: 51271, 0.00970587/step Wall: 51271, 0.00970587/step, 16.2129 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43986500 1965.0531 10524.3222 6907.8778 81.1301 -81661.7155 687.7762 0.0000 0.0000 24142.8713 -37352.6848 306.8107 -61495.5561 -37178.5974 310.1407 -449.9680 -423.3985 350345.3380 16.1028 15.3014 LDB: ============= START OF LOAD BALANCING ============== 51273.2 LDB: ============== END OF LOAD BALANCING =============== 51273.2 LDB: =============== DONE WITH MIGRATION ================ 51273.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51273.6 LDB: Largest compute 98 load 0.045798 is 13.9% of average load 0.329937 LDB: Average compute 0.012495 is 3.8% of average load 0.329937 LDB: TIME 51273.6 LOAD: AVG 0.329937 MAX 0.35728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51273.6 LOAD: AVG 0.329937 MAX 0.35728 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51273.6 LOAD: AVG 0.329937 MAX 0.349273 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51273.6 LDB: =============== DONE WITH MIGRATION ================ 51273.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43987000 10.7137 49.0377 382.396 49.0377 -330.598 248.402 382.396 248.402 328.89 GPRESSURE: 43987000 27.6211 103.848 419.571 56.2832 -222.897 133.131 226.093 147.409 265.839 PRESSAVG: 43987000 49.7359 -0.0265985 2.84743 -0.0265985 -54.3831 33.5453 2.84743 33.5453 -15.8261 GPRESSAVG: 43987000 50.7761 2.52988 3.44916 -1.10976 -52.4696 32.473 2.54913 33.3463 -16.7643 TIMING: 43987000 CPU: 51275.9, 0.00969511/step Wall: 51275.9, 0.0096951/step, 16.1935 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43987000 1884.1472 10455.7878 6889.9453 92.4315 -81469.4896 665.4685 0.0000 0.0000 24489.3058 -36992.4035 311.2133 -61481.7093 -36823.0389 310.4044 3.0016 23.5213 349635.6703 -6.8244 -6.1526 PRESSURE: 43987500 309.449 3.84047 -275.575 3.84047 -22.9852 -375.808 -275.575 -375.808 266.167 GPRESSURE: 43987500 113.106 -32.3187 -422.952 63.0654 109.024 -272.246 -266.297 -302.777 379.556 PRESSAVG: 43987500 -75.1994 -65.9583 15.1227 -65.9583 13.6652 -31.906 15.1227 -31.906 3.37647 GPRESSAVG: 43987500 -75.012 -66.9727 17.1179 -67.3511 12.9513 -30.4768 16.7308 -32.8514 3.31848 TIMING: 43987500 CPU: 51280.7, 0.00959971/step Wall: 51280.7, 0.00959971/step, 16.0329 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43987500 1874.8574 10455.9208 6901.7867 85.9231 -81126.9171 555.2345 0.0000 0.0000 24101.7241 -37151.4706 306.2878 -61253.1947 -36987.4575 309.9728 184.2102 200.5620 351819.5591 -19.3859 -19.5807 PRESSURE: 43988000 -234.138 125.546 104.127 125.546 -378.976 -33.8218 104.127 -33.8218 -378.916 GPRESSURE: 43988000 -211.385 123.649 -22.0004 26.3705 -358.21 31.1157 108.657 -100.13 -377.392 PRESSAVG: 43988000 13.1397 -38.6331 7.77394 -38.6331 76.0503 -8.90468 7.77394 -8.90468 -3.93828 GPRESSAVG: 43988000 11.6143 -39.6668 8.71901 -37.8954 75.4046 -9.2849 7.45572 -11.1784 -3.29311 TIMING: 43988000 CPU: 51285.5, 0.00971087/step Wall: 51285.5, 0.00971087/step, 16.2172 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43988000 1959.8577 10486.5847 6846.1495 91.9403 -81727.4587 622.6535 0.0000 0.0000 24424.6450 -37295.6280 310.3916 -61720.2730 -37116.8425 310.4060 -330.6767 -315.6626 349752.8437 28.4172 27.9086 LDB: ============= START OF LOAD BALANCING ============== 51288.7 LDB: ============== END OF LOAD BALANCING =============== 51288.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51288.7 LDB: ============= START OF LOAD BALANCING ============== 51289.1 LDB: Largest compute 2522 load 0.043078 is 13.1% of average load 0.329779 LDB: Average compute 0.012492 is 3.8% of average load 0.329779 LDB: TIME 51289.1 LOAD: AVG 0.329779 MAX 0.355924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51289.1 LOAD: AVG 0.329779 MAX 0.355924 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51289.1 LOAD: AVG 0.329779 MAX 0.349245 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51289.1 LDB: =============== DONE WITH MIGRATION ================ 51289.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43988500 341.715 -201.051 358.65 -201.051 -293.455 -147.439 358.65 -147.439 -216.241 GPRESSURE: 43988500 205.261 -245.936 338.165 -13.7103 -207.742 -240.482 324.882 -453.226 -157.919 PRESSAVG: 43988500 8.3415 -4.21728 36.6217 -4.21728 1.58097 -29.5165 36.6217 -29.5165 -8.31113 GPRESSAVG: 43988500 8.85998 -2.96478 35.3391 -3.80784 1.86681 -31.239 37.9884 -29.3321 -8.08924 TIMING: 43988500 CPU: 51290.4, 0.00968949/step Wall: 51290.4, 0.00968948/step, 16.1801 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43988500 1948.5688 10465.5333 6884.9863 86.2390 -81775.6453 607.4111 0.0000 0.0000 24506.4147 -37276.4922 311.4307 -61782.9068 -37103.1342 309.5541 -55.9937 -53.4664 350034.5630 0.5371 0.8792 PRESSURE: 43989000 -459.915 85.4831 -338.501 85.4831 -105.267 169.66 -338.501 169.66 228.166 GPRESSURE: 43989000 -410.184 108.686 -288.212 400.393 -260.125 151.33 -270.034 90.3814 364.823 PRESSAVG: 43989000 68.3994 -53.1285 6.31489 -53.1285 -61.7832 -58.8596 6.31489 -58.8596 -8.01462 GPRESSAVG: 43989000 69.6742 -52.3503 5.0576 -54.3857 -63.0003 -56.8648 8.38499 -58.4705 -9.30217 TIMING: 43989000 CPU: 51295.2, 0.00966449/step Wall: 51295.2, 0.00966449/step, 16.137 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43989000 1911.1061 10377.1746 6892.0489 88.8230 -81567.8182 518.8894 0.0000 0.0000 24441.5078 -37338.2685 310.6059 -61779.7763 -37158.8734 309.3863 -112.3385 -101.8287 349600.6169 -0.4661 -0.8761 PRESSURE: 43989500 -213.337 104.274 -161.701 104.274 -122.584 -321.155 -161.701 -321.155 -343.656 GPRESSURE: 43989500 -258.396 75.8015 -116.112 -9.88514 13.8664 -444.751 -103.406 -136.6 -295.649 PRESSAVG: 43989500 25.624 -16.4766 31.3563 -16.4766 2.14871 -54.7839 31.3563 -54.7839 9.65166 GPRESSAVG: 43989500 26.2955 -16.5366 30.9297 -17.5573 3.25565 -57.0193 29.3349 -54.5672 11.1598 TIMING: 43989500 CPU: 51300.1, 0.00972733/step Wall: 51300.1, 0.00972733/step, 16.2406 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43989500 1919.1167 10436.2606 6886.2396 95.1157 -81394.9857 550.7048 0.0000 0.0000 24206.6018 -37300.9465 307.6206 -61507.5483 -37136.0644 309.3873 -226.5256 -180.0596 349717.5602 12.4748 13.5703 LDB: ============= START OF LOAD BALANCING ============== 51304.2 LDB: ============== END OF LOAD BALANCING =============== 51304.2 LDB: =============== DONE WITH MIGRATION ================ 51304.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51304.6 LDB: Largest compute 2463 load 0.043617 is 13.2% of average load 0.330402 LDB: Average compute 0.012512 is 3.8% of average load 0.330402 LDB: TIME 51304.6 LOAD: AVG 0.330402 MAX 0.356937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51304.6 LOAD: AVG 0.330402 MAX 0.356937 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51304.6 LOAD: AVG 0.330402 MAX 0.349942 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51304.6 LDB: =============== DONE WITH MIGRATION ================ 51304.6 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 130.568 286.918 -246.079 286.918 -26.8634 31.1388 -246.079 31.1388 267.389 GPRESSURE: 43990000 186.742 148.056 -107.469 214.483 149.447 41.8606 22.4979 141.973 160.333 PRESSAVG: 43990000 33.8328 -11.3943 2.47751 -11.3943 15.3648 19.9611 2.47751 19.9611 -0.612755 GPRESSAVG: 43990000 33.023 -12.9103 3.1656 -10.013 16.5554 22.1483 2.62576 18.9218 0.729093 TIMING: 43990000 CPU: 51304.9, 0.00974915/step Wall: 51304.9, 0.00974915/step, 16.2757 hours remaining, 3945.199219 MB of memory 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 1889.7962 10482.5199 6796.7595 100.2026 -81324.6625 598.4694 0.0000 0.0000 24409.5090 -37047.4059 310.1992 -61456.9149 -36869.1283 310.5312 123.6977 165.5073 349197.8526 16.1949 16.7691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43990000 PRESSURE: 43990500 -121.451 4.43327 123.688 4.43327 198.228 -9.16537 123.688 -9.16537 -154.491 GPRESSURE: 43990500 -102.118 -116.27 169.36 14.4602 292.475 81.2445 67.8963 42.3582 -249.65 PRESSAVG: 43990500 79.9265 -70.1603 12.5588 -70.1603 21.4867 26.7206 12.5588 26.7206 2.9469 GPRESSAVG: 43990500 80.7736 -70.236 11.6141 -67.3289 19.9151 28.9972 12.3802 27.7138 2.65065 TIMING: 43990500 CPU: 51309.7, 0.0096154/step Wall: 51309.7, 0.0096154/step, 16.051 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43990500 1930.7280 10401.5619 6853.3227 83.6562 -81559.8437 709.5792 0.0000 0.0000 24420.1336 -37160.8620 310.3342 -61580.9957 -36980.8797 309.8806 -25.9046 -19.7644 348294.3291 34.7867 34.4464 PRESSURE: 43991000 -342.389 95.678 -208.507 95.678 -925.67 -174.777 -208.507 -174.777 -330.999 GPRESSURE: 43991000 -451.989 146.731 -116.487 -27.4421 -674.178 -191.211 -241.884 -131.347 -346.512 PRESSAVG: 43991000 -12.1969 -62.1378 -46.6104 -62.1378 -59.9276 84.0296 -46.6104 84.0296 11.1997 GPRESSAVG: 43991000 -11.8348 -61.6377 -47.3175 -63.945 -58.2775 82.2519 -46.6622 84.1431 10.4327 TIMING: 43991000 CPU: 51314.6, 0.00962874/step Wall: 51314.6, 0.00962874/step, 16.072 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43991000 1889.6200 10438.9717 6866.3323 90.9538 -81210.3081 305.1223 0.0000 0.0000 24623.0250 -36996.2830 312.9126 -61619.3080 -36810.2186 310.8288 -533.0194 -490.8931 350382.7214 -20.3083 -19.8932 LDB: ============= START OF LOAD BALANCING ============== 51319.6 LDB: ============== END OF LOAD BALANCING =============== 51319.6 LDB: =============== DONE WITH MIGRATION ================ 51319.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51320 LDB: Largest compute 2463 load 0.044036 is 13.3% of average load 0.331225 LDB: Average compute 0.012498 is 3.8% of average load 0.331225 LDB: TIME 51320 LOAD: AVG 0.331225 MAX 0.359439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51320 LOAD: AVG 0.331225 MAX 0.359439 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51320 LOAD: AVG 0.331225 MAX 0.350851 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51320 LDB: =============== DONE WITH MIGRATION ================ 51320 Info: useSync: 1 useProxySync: 0 PRESSURE: 43991500 220.799 -30.6139 -24.5923 -30.6139 168.023 254.543 -24.5923 254.543 -31.5815 GPRESSURE: 43991500 179.716 14.4593 -77.3587 -61.9436 257.526 364.718 143.126 249.652 -36.0249 PRESSAVG: 43991500 -15.5199 -49.0551 16.2686 -49.0551 -37.4987 16.9402 16.2686 16.9402 -5.9076 GPRESSAVG: 43991500 -15.5451 -50.8121 14.2928 -46.6173 -37.2608 17.8487 16.2404 16.2977 -6.1155 TIMING: 43991500 CPU: 51319.4, 0.00961105/step Wall: 51319.4, 0.00961105/step, 16.0411 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43991500 1881.7907 10477.7341 6847.5358 77.5393 -81463.3706 535.4436 0.0000 0.0000 24662.1085 -36981.2185 313.4093 -61643.3270 -36794.8365 310.3737 119.0801 133.7391 350480.0867 -19.6420 -19.6405 PRESSURE: 43992000 245.14 262.964 38.6211 262.964 -203.067 -3.37596 38.6211 -3.37596 -288.381 GPRESSURE: 43992000 153.544 171.443 46.4741 180.114 -53.7394 28.6164 171.527 -95.5995 -258.096 PRESSAVG: 43992000 -2.69233 19.0244 29.3468 19.0244 7.90016 -3.58997 29.3468 -3.58997 -30.3341 GPRESSAVG: 43992000 -4.18154 19.5415 29.9025 18.2151 7.21326 -3.47813 30.6244 -2.0379 -27.7455 TIMING: 43992000 CPU: 51324.2, 0.00959828/step Wall: 51324.2, 0.00959828/step, 16.0185 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43992000 1962.6084 10464.0623 6881.5749 94.4916 -81399.7446 501.3826 0.0000 0.0000 24426.2239 -37069.4010 310.4116 -61495.6249 -36883.4455 310.6550 -82.1025 -52.7637 350229.4407 -8.3754 -8.2379 PRESSURE: 43992500 -53.5034 -30.4927 262.836 -30.4927 -284.8 -509.42 262.836 -509.42 -147.729 GPRESSURE: 43992500 2.99798 100.735 310.992 -138.691 -250.019 -621.559 254.906 -482.066 -205.118 PRESSAVG: 43992500 -25.8553 29.5507 -4.86707 29.5507 77.8782 -17.4423 -4.86707 -17.4423 -30.5797 GPRESSAVG: 43992500 -26.9733 30.3639 -4.92488 29.2139 77.6049 -17.1434 -3.59109 -16.7154 -29.2211 TIMING: 43992500 CPU: 51328.9, 0.00949317/step Wall: 51328.9, 0.00949317/step, 15.8417 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43992500 1935.2502 10498.0673 6887.3929 90.5267 -81596.8818 672.0249 0.0000 0.0000 24337.2702 -37176.3496 309.2812 -61513.6198 -36998.5953 310.9960 -162.0108 -150.7130 349362.3399 7.1477 7.1368 LDB: ============= START OF LOAD BALANCING ============== 51335 LDB: ============== END OF LOAD BALANCING =============== 51335 LDB: =============== DONE WITH MIGRATION ================ 51335 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51335.4 LDB: Largest compute 2522 load 0.045273 is 13.7% of average load 0.329279 LDB: Average compute 0.012449 is 3.8% of average load 0.329279 LDB: TIME 51335.4 LOAD: AVG 0.329279 MAX 0.357572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51335.4 LOAD: AVG 0.329279 MAX 0.357572 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51335.4 LOAD: AVG 0.329279 MAX 0.348356 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51335.4 LDB: =============== DONE WITH MIGRATION ================ 51335.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43993000 881.61 72.1613 450.945 72.1613 17.974 29.4526 450.945 29.4526 -15.1433 GPRESSURE: 43993000 797.894 237.501 330.754 145.584 106.054 -92.6696 384.82 31.4159 103.651 PRESSAVG: 43993000 -25.2645 5.59051 -96.8615 5.59051 -6.83355 -34.6335 -96.8615 -34.6335 15.8447 GPRESSAVG: 43993000 -27.773 7.44693 -94.7244 5.87106 -9.18631 -35.3723 -97.7232 -36.685 16.0366 TIMING: 43993000 CPU: 51333.8, 0.00969921/step Wall: 51333.8, 0.00969921/step, 16.1842 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43993000 1837.3383 10486.5974 6869.5524 78.4946 -81712.2798 715.2912 0.0000 0.0000 24385.7841 -37339.2218 309.8977 -61725.0059 -37166.6076 309.7273 294.8137 335.8661 349875.1525 -5.4178 -6.9742 PRESSURE: 43993500 58.5347 -63.2404 -516.728 -63.2404 -510.991 13.8226 -516.728 13.8226 -153.479 GPRESSURE: 43993500 122.905 -185.492 -402.1 22.7279 -483.662 15.5036 -512.596 46.4272 -200.111 PRESSAVG: 43993500 -4.07903 20.2664 -41.6926 20.2664 -14.2082 -50.4585 -41.6926 -50.4585 8.57817 GPRESSAVG: 43993500 -4.31378 18.084 -41.5653 21.5342 -14.1673 -49.4544 -42.3161 -50.5147 7.73016 TIMING: 43993500 CPU: 51338.5, 0.00958949/step Wall: 51338.5, 0.00958949/step, 15.9998 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43993500 1936.7288 10389.5360 6842.4885 93.5342 -81428.0193 547.0767 0.0000 0.0000 24336.2985 -37282.3567 309.2688 -61618.6552 -37115.2157 309.5315 -201.9784 -186.9560 350374.8498 -3.2364 -3.5837 PRESSURE: 43994000 383.233 346.422 -269.688 346.422 -454.601 -278.683 -269.688 -278.683 -376.829 GPRESSURE: 43994000 248.492 274.514 -103.1 365.758 -293.049 -179.596 -356.748 -317.01 -325.84 PRESSAVG: 43994000 1.64741 -13.6578 -20.3965 -13.6578 -10.8441 -20.0035 -20.3965 -20.0035 -13.0936 GPRESSAVG: 43994000 2.061 -13.78 -20.8672 -15.2205 -11.0547 -19.3379 -19.1714 -19.6815 -11.8259 TIMING: 43994000 CPU: 51343.4, 0.00968539/step Wall: 51343.4, 0.00968539/step, 16.1585 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43994000 1926.3938 10353.1272 6885.3091 84.2484 -81605.7825 672.3573 0.0000 0.0000 24407.8835 -37276.4633 310.1786 -61684.3468 -37090.1071 308.9853 -149.3989 -123.4656 350330.1226 -7.4301 -6.9399 PRESSURE: 43994500 60.7087 159.977 -432.666 159.977 -338.019 7.93028 -432.666 7.93028 283.737 GPRESSURE: 43994500 160.762 180.739 -426.799 30.9654 -315.5 -39.5564 -563.8 -65.4434 251.762 PRESSAVG: 43994500 22.9086 -3.96934 50.2915 -3.96934 -36.7358 -11.3728 50.2915 -11.3728 -12.322 GPRESSAVG: 43994500 24.1309 -4.06133 49.221 -5.47827 -38.4776 -13.1753 51.2934 -11.5704 -11.919 TIMING: 43994500 CPU: 51348.2, 0.00959066/step Wall: 51348.2, 0.00959066/step, 15.9991 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43994500 1832.8862 10397.0853 6825.5010 82.7542 -81269.5580 556.2114 0.0000 0.0000 24209.5505 -37365.5695 307.6581 -61575.1200 -37194.1535 309.2878 2.1423 32.3414 352001.5844 -8.7164 -8.7552 LDB: ============= START OF LOAD BALANCING ============== 51350.4 LDB: ============== END OF LOAD BALANCING =============== 51350.4 LDB: =============== DONE WITH MIGRATION ================ 51350.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51350.8 LDB: Largest compute 77 load 0.044696 is 13.5% of average load 0.330665 LDB: Average compute 0.012439 is 3.8% of average load 0.330665 LDB: TIME 51350.8 LOAD: AVG 0.330665 MAX 0.356049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51350.8 LOAD: AVG 0.330665 MAX 0.356049 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51350.8 LOAD: AVG 0.330665 MAX 0.349937 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51350.8 LDB: =============== DONE WITH MIGRATION ================ 51350.8 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 470.934 124.717 -230.707 124.717 463.387 166.046 -230.707 166.046 82.4273 GPRESSURE: 43995000 553.887 86.4064 -139.128 159.108 390.511 159.147 -169.56 28.9014 116.506 PRESSAVG: 43995000 2.66267 5.90734 0.0290721 5.90734 0.137928 -9.81109 0.0290722 -9.81109 24.8638 GPRESSAVG: 43995000 1.96422 5.3205 2.0637 5.18649 -0.448538 -10.0187 -2.1438 -12.4742 24.4115 TIMING: 43995000 CPU: 51353, 0.00968377/step Wall: 51353, 0.00968377/step, 16.1531 hours remaining, 3945.199219 MB of memory 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 1916.4497 10432.2674 6857.0193 99.3441 -81385.3200 676.0203 0.0000 0.0000 24305.0732 -37099.1461 308.8720 -61404.2193 -36919.4243 309.8570 338.9160 353.6346 351277.0418 9.2215 8.6424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43995000 PRESSURE: 43995500 -189.093 199.283 9.86496 199.283 58.5182 -81.5045 9.86496 -81.5045 44.3587 GPRESSURE: 43995500 -70.667 168.82 147.643 -68.4101 -71.4832 -111.302 -48.4259 76.4431 82.6802 PRESSAVG: 43995500 84.3714 32.0319 19.394 32.0319 -51.1821 -14.7138 19.394 -14.7138 -7.306 GPRESSAVG: 43995500 82.1432 31.7344 18.8221 34.1389 -51.353 -15.0421 18.6198 -11.2509 -7.63338 TIMING: 43995500 CPU: 51357.9, 0.00965065/step Wall: 51357.9, 0.00965065/step, 16.0965 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43995500 1925.2181 10406.5278 6891.2977 98.0709 -81645.8111 723.9377 0.0000 0.0000 24511.0915 -37089.6675 311.4901 -61600.7590 -36912.3456 309.9466 -28.7386 -19.8233 350868.1971 8.6278 7.7190 PRESSURE: 43996000 -304.45 73.8351 -286.016 73.8351 179.7 67.712 -286.016 67.712 294.982 GPRESSURE: 43996000 -239.98 42.3206 -319.138 156.362 235.148 215.663 -480.054 140.674 253.696 PRESSAVG: 43996000 22.9455 38.3636 11.6346 38.3636 -2.36868 -9.75931 11.6346 -9.75931 20.5713 GPRESSAVG: 43996000 22.7541 38.2513 13.854 39.2028 -2.80455 -7.06841 11.7926 -11.074 22.4567 TIMING: 43996000 CPU: 51362.7, 0.00963983/step Wall: 51362.7, 0.00963983/step, 16.0771 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43996000 2006.7537 10308.6680 6877.8523 82.9766 -81695.9307 614.4510 0.0000 0.0000 24561.5910 -37243.6382 312.1319 -61805.2292 -37056.7060 310.1623 56.7439 82.9545 348325.8404 13.7160 14.1354 LDB: ============= START OF LOAD BALANCING ============== 51365.8 LDB: ============== END OF LOAD BALANCING =============== 51365.8 LDB: =============== DONE WITH MIGRATION ================ 51365.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51366.2 LDB: Largest compute 77 load 0.045078 is 13.7% of average load 0.328953 LDB: Average compute 0.012484 is 3.8% of average load 0.328953 LDB: TIME 51366.2 LOAD: AVG 0.328953 MAX 0.36982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51366.2 LOAD: AVG 0.328953 MAX 0.36982 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51366.2 LOAD: AVG 0.328953 MAX 0.348134 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51366.2 LDB: =============== DONE WITH MIGRATION ================ 51366.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43996500 167.633 -134.315 151.724 -134.315 215.02 345.889 151.724 345.889 299.513 GPRESSURE: 43996500 203.403 -210.344 85.5903 115.723 273.864 316.019 134.665 145.544 287.07 PRESSAVG: 43996500 -10.0384 32.9788 -4.74497 32.9788 -9.03004 -30.4213 -4.74497 -30.4213 5.56045 GPRESSAVG: 43996500 -9.75426 28.9327 -5.46958 32.7716 -8.14693 -31.6648 -3.51682 -28.7134 5.88138 TIMING: 43996500 CPU: 51367.5, 0.00965689/step Wall: 51367.5, 0.00965689/step, 16.1042 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43996500 1934.5635 10402.1932 6826.7841 85.0199 -81070.2651 462.7892 0.0000 0.0000 24391.1418 -36967.7734 309.9658 -61358.9152 -36792.9234 310.0636 227.3883 254.7790 350797.7364 -4.5027 -4.0066 PRESSURE: 43997000 621.551 56.6652 80.5466 56.6652 279.974 -137.677 80.5466 -137.677 557.948 GPRESSURE: 43997000 659.512 39.3241 103.899 -81.4771 253.664 -110.958 219.461 -226.272 644.837 PRESSAVG: 43997000 29.3238 23.9164 28.5652 23.9164 3.05591 21.5074 28.5652 21.5074 17.3285 GPRESSAVG: 43997000 28.5015 25.0642 29.3314 25.2192 3.81164 21.5058 27.8054 19.1891 17.788 TIMING: 43997000 CPU: 51372.3, 0.00959111/step Wall: 51372.3, 0.00959111/step, 15.9932 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43997000 1872.8439 10411.0785 6870.9659 86.0232 -81286.3631 536.4520 0.0000 0.0000 24577.0300 -36931.9696 312.3281 -61508.9997 -36749.0104 310.3065 486.4913 519.3374 350961.8115 16.5694 16.7004 PRESSURE: 43997500 -269.789 73.4573 -69.8494 73.4573 53.0661 25.8562 -69.8494 25.8562 -196.71 GPRESSURE: 43997500 -128.604 130.194 -76.7453 205.61 28.1705 5.05105 -22.2507 -178.275 -187.301 PRESSAVG: 43997500 -21.6141 -29.3562 -45.2416 -29.3562 -11.2573 6.07552 -45.2416 6.07552 11.4463 GPRESSAVG: 43997500 -20.3812 -30.7448 -45.7574 -29.7324 -12.537 6.17847 -45.6508 8.82544 11.384 TIMING: 43997500 CPU: 51377.1, 0.00957516/step Wall: 51377.1, 0.00957516/step, 15.9652 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43997500 1921.7642 10415.1674 6816.1153 82.2728 -81669.3399 731.2929 0.0000 0.0000 24461.2586 -37241.4687 310.8569 -61702.7274 -37057.2524 310.2853 -137.8109 -95.9115 349996.4791 -7.1417 -7.1781 LDB: ============= START OF LOAD BALANCING ============== 51381.2 LDB: ============== END OF LOAD BALANCING =============== 51381.2 LDB: =============== DONE WITH MIGRATION ================ 51381.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51381.6 LDB: Largest compute 2522 load 0.042971 is 13.1% of average load 0.328541 LDB: Average compute 0.012458 is 3.8% of average load 0.328541 LDB: TIME 51381.6 LOAD: AVG 0.328541 MAX 0.357471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51381.6 LOAD: AVG 0.328541 MAX 0.357471 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51381.6 LOAD: AVG 0.328541 MAX 0.347765 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51381.6 LDB: =============== DONE WITH MIGRATION ================ 51381.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43998000 -132.033 -258.774 -137.635 -258.774 -410.004 -89.5649 -137.635 -89.5649 179.65 GPRESSURE: 43998000 -98.0626 -281.363 -148.655 -173.302 -428.284 -52.7943 -221.593 -159.786 189.696 PRESSAVG: 43998000 8.53628 18.7513 0.0427823 18.7513 -15.7061 -1.12484 0.0427823 -1.12484 -12.5879 GPRESSAVG: 43998000 8.70133 17.1084 -1.19973 19.5289 -15.7154 -1.3886 0.00186679 -2.67917 -11.9209 TIMING: 43998000 CPU: 51381.9, 0.00965304/step Wall: 51381.9, 0.00965304/step, 16.0938 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43998000 1927.8183 10375.5726 6846.6772 82.5841 -81524.8675 768.7000 0.0000 0.0000 24472.5639 -37050.9515 311.0005 -61523.5154 -36872.2994 309.7017 -120.7958 -112.2170 350447.1695 -6.5859 -6.3116 PRESSURE: 43998500 490.824 34.6343 -168.21 34.6343 142.517 11.1134 -168.21 11.1134 -256.489 GPRESSURE: 43998500 589.173 57.5752 -246.334 119.345 250.737 180.435 -50.7911 -86.0681 -287.938 PRESSAVG: 43998500 5.7523 14.1587 -41.8781 14.1587 -7.04761 18.0217 -41.8781 18.0217 11.2664 GPRESSAVG: 43998500 4.45891 14.7117 -41.4081 13.654 -8.11127 17.8571 -43.4031 17.81 11.7104 TIMING: 43998500 CPU: 51386.7, 0.00962319/step Wall: 51386.7, 0.00962319/step, 16.0427 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43998500 1989.3788 10479.6721 6946.3214 95.5803 -81359.7171 623.2426 0.0000 0.0000 24283.7214 -36941.8004 308.6007 -61225.5219 -36773.9923 310.7053 125.6174 183.9908 351778.9050 3.3237 2.6860 PRESSURE: 43999000 404.112 52.7247 -41.4498 52.7247 117.431 -247.773 -41.4498 -247.773 61.3367 GPRESSURE: 43999000 372.225 40.9832 -61.3909 -135.235 225.439 -250.839 -16.1907 -176.107 -6.57601 PRESSAVG: 43999000 -2.97807 -20.6002 -20.0692 -20.6002 14.9044 -12.9845 -20.0692 -12.9845 20.9348 GPRESSAVG: 43999000 -3.78483 -21.3718 -22.3412 -19.681 14.8235 -13.7507 -20.0567 -12.1125 20.5918 TIMING: 43999000 CPU: 51391.5, 0.00961351/step Wall: 51391.5, 0.00961351/step, 16.0252 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43999000 1881.8687 10399.6313 6930.2770 80.2968 -81495.2231 630.7446 0.0000 0.0000 24481.3591 -37091.0456 311.1123 -61572.4048 -36913.0911 310.4187 194.2933 197.0292 349970.1715 10.9537 10.5435 LDB: ============= START OF LOAD BALANCING ============== 51396.6 LDB: ============== END OF LOAD BALANCING =============== 51396.6 LDB: =============== DONE WITH MIGRATION ================ 51396.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51397 LDB: Largest compute 77 load 0.040432 is 12.3% of average load 0.329861 LDB: Average compute 0.012465 is 3.8% of average load 0.329861 LDB: TIME 51397 LOAD: AVG 0.329861 MAX 0.352889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51397 LOAD: AVG 0.329861 MAX 0.352889 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51397 LOAD: AVG 0.329861 MAX 0.348623 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51397 LDB: =============== DONE WITH MIGRATION ================ 51397 Info: useSync: 1 useProxySync: 0 PRESSURE: 43999500 62.5146 -367.844 -38.3405 -367.844 19.1448 -9.22998 -38.3405 -9.22998 -77.5207 GPRESSURE: 43999500 83.0325 -292.633 -71.9242 -190.081 110.696 19.3967 -125.695 -142.468 -61.6633 PRESSAVG: 43999500 9.8745 -13.4555 -35.0077 -13.4555 38.4507 17.4363 -35.0077 17.4363 5.73315 GPRESSAVG: 43999500 11.1182 -13.0119 -36.1325 -14.9895 39.2712 18.6208 -34.7724 17.1327 6.06999 TIMING: 43999500 CPU: 51396.4, 0.00964211/step Wall: 51396.4, 0.00964211/step, 16.0715 hours remaining, 3945.199219 MB of memory in use. ENERGY: 43999500 1898.9862 10475.6539 6875.7929 92.3786 -81535.4162 675.7960 0.0000 0.0000 24358.0941 -37158.7144 309.5458 -61516.8085 -36988.2687 309.9973 1.3796 44.0217 351622.3047 18.0194 18.8198 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 -171.557 343.117 -112.52 343.117 -298.689 95.1514 -112.52 95.1514 -273.42 GPRESSURE: 44000000 -130.975 343.086 -109.992 218.612 -365.152 18.616 120.687 167.211 -236.379 PRESSAVG: 44000000 39.2008 29.326 -82.7144 29.326 -50.5634 0.561876 -82.7144 0.561876 1.19241 GPRESSAVG: 44000000 38.5329 29.787 -83.0244 28.6567 -50.3927 2.27186 -85.3722 -1.6771 1.51736 TIMING: 44000000 CPU: 51401.2, 0.00960718/step Wall: 51401.2, 0.00960718/step, 16.012 hours remaining, 3945.199219 MB of memory 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 1914.0894 10427.5595 6846.6748 103.7603 -81366.7166 705.7790 0.0000 0.0000 24141.5807 -37227.2729 306.7943 -61368.8536 -37049.6472 310.1826 -247.8886 -244.1687 351268.0137 -3.3901 -3.4475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000000 PRESSURE: 44000500 -496.411 -149.685 -150.921 -149.685 -365.502 -257.895 -150.921 -257.895 139.31 GPRESSURE: 44000500 -419.892 -62.44 -291.313 -515.281 -354.756 -323.859 -147.352 -187.057 136.311 PRESSAVG: 44000500 11.8495 -37.0169 -18.9462 -37.0169 -79.9121 8.87256 -18.9462 8.87256 -23.8935 GPRESSAVG: 44000500 10.9319 -35.9096 -16.4634 -37.165 -78.8073 8.53926 -20.7448 8.36151 -23.2193 TIMING: 44000500 CPU: 51405.9, 0.00957677/step Wall: 51405.9, 0.00957677/step, 15.96 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44000500 1945.6195 10452.7286 6880.2889 90.4285 -81387.5108 693.2422 0.0000 0.0000 24380.0958 -36945.1074 309.8254 -61325.2031 -36772.2224 309.7670 -240.8674 -212.7791 352535.3371 -30.6520 -30.3649 LDB: ============= START OF LOAD BALANCING ============== 51412 LDB: ============== END OF LOAD BALANCING =============== 51412 LDB: =============== DONE WITH MIGRATION ================ 51412 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51412.3 LDB: Largest compute 2673 load 0.041967 is 12.7% of average load 0.331181 LDB: Average compute 0.012455 is 3.8% of average load 0.331181 LDB: TIME 51412.4 LOAD: AVG 0.331181 MAX 0.351789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51412.4 LOAD: AVG 0.331181 MAX 0.351789 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51412.4 LOAD: AVG 0.331181 MAX 0.350575 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51412.4 LDB: =============== DONE WITH MIGRATION ================ 51412.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44001000 225.46 212.202 234.646 212.202 94.9286 15.7055 234.646 15.7055 205.172 GPRESSURE: 44001000 160.956 241.736 266.292 266.396 151.003 -150.82 150.921 184.299 293.524 PRESSAVG: 44001000 36.1566 13.4969 -11.1263 13.4969 6.77565 13.6889 -11.1263 13.6889 -17.8091 GPRESSAVG: 44001000 35.7143 12.291 -11.5086 16.2427 8.01971 14.465 -9.47755 14.3079 -18.1301 TIMING: 44001000 CPU: 51410.8, 0.00961878/step Wall: 51410.8, 0.00961878/step, 16.0286 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44001000 1928.7560 10391.1558 6906.0177 89.4875 -81443.7018 840.0941 0.0000 0.0000 24395.5739 -36892.6168 310.0221 -61288.1907 -36719.6953 311.9237 175.1867 201.8277 350269.2516 8.3744 8.5347 PRESSURE: 44001500 32.8948 59.2466 -75.7292 59.2466 176.288 359.955 -75.7292 359.955 138.161 GPRESSURE: 44001500 194.245 23.7782 -45.5444 -21.9597 151.834 264.93 -73.3617 248.323 56.5595 PRESSAVG: 44001500 145.394 -5.99169 41.7557 -5.99169 -73.3188 -27.8594 41.7557 -27.8594 -8.25373 GPRESSAVG: 44001500 143.8 -4.41679 40.5423 -5.89526 -73.2758 -28.675 41.7998 -29.4958 -8.69643 TIMING: 44001500 CPU: 51415.6, 0.00961052/step Wall: 51415.6, 0.00961052/step, 16.0135 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44001500 1855.1676 10437.7219 6873.9279 90.3610 -81608.2968 727.4510 0.0000 0.0000 24601.8895 -37021.7778 312.6440 -61623.6673 -36844.6029 311.7999 115.7813 134.2129 349631.1387 21.2737 20.6092 PRESSURE: 44002000 258.392 -98.8058 -91.8519 -98.8058 -263.819 -23.1039 -91.8519 -23.1039 -116.066 GPRESSURE: 44002000 267.409 -44.2451 -122.271 45.0562 -245.83 -119.85 -71.6357 158.22 -103.671 PRESSAVG: 44002000 62.3101 9.05011 34.6658 9.05011 31.7889 -28.3261 34.6658 -28.3261 -1.29711 GPRESSAVG: 44002000 62.5361 8.36264 36.2252 8.37637 31.3493 -28.1875 35.219 -28.1152 -0.326114 TIMING: 44002000 CPU: 51420.4, 0.00967877/step Wall: 51420.4, 0.00967877/step, 16.1259 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44002000 1922.2868 10559.8334 6869.0795 93.7457 -81062.2330 244.2401 0.0000 0.0000 24772.6673 -36600.3802 314.8143 -61373.0475 -36413.8112 312.4908 -40.4975 -27.3643 350728.4544 30.9339 31.1864 PRESSURE: 44002500 -176.583 2.11199 -112.7 2.11199 -409.487 31.6759 -112.7 31.6759 249.541 GPRESSURE: 44002500 -51.586 -44.6263 -105.373 65.9151 -352.389 36.8999 130.194 -278.996 202.832 PRESSAVG: 44002500 -37.9929 49.0383 -17.6835 49.0383 31.4832 -47.8911 -17.6835 -47.8911 -47.9512 GPRESSAVG: 44002500 -38.0202 48.6726 -16.3841 49.3891 33.1689 -47.2375 -18.8994 -47.0902 -47.5808 TIMING: 44002500 CPU: 51425.2, 0.0095486/step Wall: 51425.2, 0.0095486/step, 15.9077 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44002500 1881.8441 10538.9309 6894.4574 98.2818 -81631.4181 820.2746 0.0000 0.0000 24505.7048 -36891.9245 311.4217 -61397.6293 -36713.3824 312.0599 -112.1765 -67.0479 350723.9233 -18.1537 -17.4774 LDB: ============= START OF LOAD BALANCING ============== 51427.4 LDB: ============== END OF LOAD BALANCING =============== 51427.4 LDB: =============== DONE WITH MIGRATION ================ 51427.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51427.7 LDB: Largest compute 78 load 0.044376 is 13.4% of average load 0.330434 LDB: Average compute 0.012425 is 3.8% of average load 0.330434 LDB: TIME 51427.7 LOAD: AVG 0.330434 MAX 0.354638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51427.7 LOAD: AVG 0.330434 MAX 0.354638 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51427.7 LOAD: AVG 0.330434 MAX 0.347992 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51427.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51427.8 PRESSURE: 44003000 301.208 156.456 -3.86101 156.456 411.104 -200.556 -3.86101 -200.556 1165.57 GPRESSURE: 44003000 237.281 149.604 -54.9225 111.234 510.781 -113.175 -75.9488 -91.1793 1137.43 PRESSAVG: 44003000 -95.9638 21.13 -20.3522 21.13 44.5233 -28.4379 -20.3522 -28.4379 19.617 GPRESSAVG: 44003000 -96.1613 21.0432 -22.4287 20.5366 43.0481 -30.5565 -19.6495 -28.9418 17.173 TIMING: 44003000 CPU: 51430, 0.00958364/step Wall: 51430, 0.00958364/step, 15.9648 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44003000 1880.6010 10573.5592 6907.0302 93.1937 -81822.8856 1085.5071 0.0000 0.0000 24360.0436 -36922.9508 309.5706 -61282.9945 -36749.0155 309.5875 625.9605 628.4984 350537.4671 -10.6078 -11.9801 PRESSURE: 44003500 150.992 333.785 29.3639 333.785 -157.351 96.7472 29.3639 96.7472 299.09 GPRESSURE: 44003500 217.442 434.367 87.8923 232.084 -199.151 29.1736 30.7371 68.4462 318.429 PRESSAVG: 44003500 -89.176 -23.2451 -1.78011 -23.2451 40.7746 -0.425886 -1.78011 -0.425886 -4.50475 GPRESSAVG: 44003500 -88.196 -23.6361 -0.782528 -19.0564 39.506 -1.205 -2.71946 -0.798127 -4.80964 TIMING: 44003500 CPU: 51434.8, 0.00960735/step Wall: 51434.8, 0.00960735/step, 16.0029 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44003500 1898.2645 10517.8835 6921.7953 82.6886 -81407.3545 701.0204 0.0000 0.0000 24212.1873 -37073.5148 307.6916 -61285.7021 -36905.9299 309.6824 97.5772 112.2398 351852.4126 -17.6354 -17.8332 PRESSURE: 44004000 -308.051 -166.12 162.939 -166.12 608.408 131.184 162.939 131.184 -55.3483 GPRESSURE: 44004000 -108.803 -158.243 139.561 -364.748 480.909 117.298 8.48341 87.6503 -96.5764 PRESSAVG: 44004000 -48.2025 5.17567 -40.8138 5.17567 54.8869 -7.3477 -40.8138 -7.3477 -19.6711 GPRESSAVG: 44004000 -47.8564 3.10041 -40.3583 1.39799 55.0503 -7.17697 -39.8905 -7.74082 -19.6412 TIMING: 44004000 CPU: 51439.5, 0.00955518/step Wall: 51439.5, 0.00955518/step, 15.9147 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44004000 1873.8407 10434.5958 6881.0226 95.4464 -81519.0165 759.8481 0.0000 0.0000 24375.8407 -37098.4222 309.7714 -61474.2629 -36919.7142 310.3114 81.6697 91.8429 350156.1354 -4.3289 -4.1491 LDB: ============= START OF LOAD BALANCING ============== 51442.7 LDB: ============== END OF LOAD BALANCING =============== 51442.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51442.7 LDB: ============= START OF LOAD BALANCING ============== 51443.1 LDB: Largest compute 2463 load 0.041539 is 12.6% of average load 0.330208 LDB: Average compute 0.012509 is 3.8% of average load 0.330208 LDB: TIME 51443.1 LOAD: AVG 0.330208 MAX 0.357631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51443.1 LOAD: AVG 0.330208 MAX 0.357631 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51443.1 LOAD: AVG 0.330208 MAX 0.349816 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51443.1 LDB: =============== DONE WITH MIGRATION ================ 51443.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44004500 -689.671 11.0594 -269.607 11.0594 -375.885 8.55246 -269.607 8.55246 -506.185 GPRESSURE: 44004500 -729.099 -29.137 -264.269 183.962 -335.821 -16.6214 -171.163 38.8524 -450.53 PRESSAVG: 44004500 -0.366782 9.39377 -23.5034 9.39377 13.5545 -17.1778 -23.5034 -17.1778 -3.25706 GPRESSAVG: 44004500 0.695319 10.8418 -23.4833 7.83184 15.7245 -16.6776 -23.8517 -18.8665 -3.41572 TIMING: 44004500 CPU: 51444.3, 0.009594/step Wall: 51444.3, 0.009594/step, 15.978 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44004500 1855.7087 10428.7384 6863.0414 92.6340 -81042.2700 296.7318 0.0000 0.0000 24381.3099 -37124.1058 309.8409 -61505.4157 -36940.2395 309.8915 -523.9137 -505.1500 351960.3433 3.3102 4.3347 PRESSURE: 44005000 -4.12864 -113.014 -166.994 -113.014 577.557 -132.23 -166.994 -132.23 417.385 GPRESSURE: 44005000 -24.8402 -126.474 -154.75 30.7384 561.058 -314.938 -56.391 -96.4451 440.072 PRESSAVG: 44005000 15.3043 10.6678 -37.9169 10.6678 10.166 -0.630146 -37.9169 -0.630146 6.66532 GPRESSAVG: 44005000 16.0122 9.39764 -38.5404 10.7487 11.4862 -1.6639 -35.971 0.915556 7.27319 TIMING: 44005000 CPU: 51449.1, 0.00960609/step Wall: 51449.1, 0.00960609/step, 15.9968 hours remaining, 3945.199219 MB of memory 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 1914.5419 10385.3308 6855.2401 95.5826 -81775.9121 869.5897 0.0000 0.0000 24281.1486 -37374.4784 308.5680 -61655.6271 -37190.4089 309.1542 330.2710 325.4300 350028.2469 10.7119 11.5905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44005000 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: 44005500 -253.944 -17.5348 122.045 -17.5348 150.955 -131.992 122.045 -131.992 -247.966 GPRESSURE: 44005500 -261.179 17.8852 159.695 -134.175 48.3914 -94.4784 164.901 49.7314 -75.6834 PRESSAVG: 44005500 1.09794 -10.3512 -75.8811 -10.3512 24.5993 -12.5756 -75.8811 -12.5756 -25.9611 GPRESSAVG: 44005500 1.78268 -11.4649 -75.7867 -8.39263 22.5207 -12.456 -76.8519 -13.1316 -24.6983 TIMING: 44005500 CPU: 51453.9, 0.00960682/step Wall: 51453.9, 0.00960682/step, 15.9967 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44005500 1913.2305 10333.8765 6825.2510 84.6155 -81456.6975 762.6397 0.0000 0.0000 24297.9986 -37239.0858 308.7821 -61537.0843 -37067.1857 309.7545 -116.9849 -96.1569 352094.9490 -0.0879 -0.1316 LDB: ============= START OF LOAD BALANCING ============== 51458.1 LDB: ============== END OF LOAD BALANCING =============== 51458.1 LDB: =============== DONE WITH MIGRATION ================ 51458.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51458.5 LDB: Largest compute 100 load 0.043222 is 13.2% of average load 0.328626 LDB: Average compute 0.012416 is 3.8% of average load 0.328626 LDB: TIME 51458.5 LOAD: AVG 0.328626 MAX 0.36024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51458.5 LOAD: AVG 0.328626 MAX 0.36024 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51458.5 LOAD: AVG 0.328626 MAX 0.347829 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51458.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51458.5 PRESSURE: 44006000 402.452 -79.7644 9.07745 -79.7644 329.329 71.7452 9.07745 71.7452 -308.569 GPRESSURE: 44006000 336.488 -41.5907 -69.491 -139.491 328.22 -230.865 -52.7775 139.341 -175.327 PRESSAVG: 44006000 -36.3676 28.0215 24.3348 28.0215 -47.3156 16.9913 24.3348 16.9913 6.05855 GPRESSAVG: 44006000 -36.9247 30.4411 25.3572 27.2838 -47.7255 18.6383 24.7179 14.7666 5.35266 TIMING: 44006000 CPU: 51458.8, 0.00968863/step Wall: 51458.8, 0.00968863/step, 16.1316 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44006000 1917.9352 10624.1198 6857.7039 87.8167 -81733.3938 788.3557 0.0000 0.0000 24198.6734 -37258.7890 307.5199 -61457.4624 -37090.0929 309.8953 141.0708 163.1273 351349.1888 -25.8749 -26.4325 PRESSURE: 44006500 9.74081 249.492 -79.6593 249.492 -246.395 -73.1525 -79.6593 -73.1525 156.139 GPRESSURE: 44006500 45.6122 139.562 46.2949 207.62 -192.777 -171.948 32.1141 -7.43549 139.653 PRESSAVG: 44006500 -49.6303 7.15199 -6.22898 7.15199 33.3109 5.39863 -6.22898 5.39863 -11.9481 GPRESSAVG: 44006500 -50.7224 5.88422 -4.42541 5.33133 35.6154 6.74558 -5.73745 7.15848 -12.2225 TIMING: 44006500 CPU: 51463.6, 0.00964132/step Wall: 51463.6, 0.00964132/step, 16.0515 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44006500 1929.0515 10436.0508 6845.9204 96.1901 -81717.9833 663.7558 0.0000 0.0000 24402.4327 -37344.5819 310.1093 -61747.0146 -37168.4651 309.4210 -26.8383 -2.5036 349503.3074 -9.4225 -9.1098 PRESSURE: 44007000 -117.448 159.499 -233.029 159.499 224.326 -127.705 -233.029 -127.705 -708.795 GPRESSURE: 44007000 -61.8509 264.796 -327.411 170.606 93.2981 -173.192 -179.548 -83.9896 -613.233 PRESSAVG: 44007000 1.39641 13.6242 -51.6553 13.6242 26.4858 -28.6289 -51.6553 -28.6289 9.29597 GPRESSAVG: 44007000 0.28387 15.8979 -51.3171 13.6476 25.5214 -27.9685 -51.4127 -30.1721 10.7508 TIMING: 44007000 CPU: 51468.4, 0.00961461/step Wall: 51468.4, 0.00961461/step, 16.0057 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44007000 1873.1041 10360.3149 6836.7504 88.2830 -81406.0124 467.7570 0.0000 0.0000 24362.9764 -37416.8266 309.6079 -61779.8029 -37231.2497 309.6315 -200.6388 -193.9286 350418.8766 12.3927 12.1854 LDB: ============= START OF LOAD BALANCING ============== 51473.5 LDB: ============== END OF LOAD BALANCING =============== 51473.5 LDB: =============== DONE WITH MIGRATION ================ 51473.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51473.9 LDB: Largest compute 2522 load 0.044473 is 13.5% of average load 0.329102 LDB: Average compute 0.012425 is 3.8% of average load 0.329102 LDB: TIME 51473.9 LOAD: AVG 0.329102 MAX 0.357252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51473.9 LOAD: AVG 0.329102 MAX 0.357252 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51473.9 LOAD: AVG 0.329102 MAX 0.348602 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51473.9 LDB: =============== DONE WITH MIGRATION ================ 51473.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44007500 71.8394 76.3124 312.502 76.3124 -27.8446 -282.489 312.502 -282.489 -313.22 GPRESSURE: 44007500 97.2294 286.433 306.306 284.412 1.9015 -237.248 332.934 -324.484 -324.844 PRESSAVG: 44007500 -21.0133 53.5225 -20.0116 53.5225 -0.0934872 -22.6945 -20.0116 -22.6945 -13.3539 GPRESSAVG: 44007500 -19.5916 55.3336 -19.2368 54.771 1.30036 -21.7036 -19.0691 -22.7224 -14.4035 TIMING: 44007500 CPU: 51473.2, 0.00961903/step Wall: 51473.2, 0.00961903/step, 16.0117 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44007500 1957.3964 10298.8038 6868.8448 97.9728 -81627.4208 764.0039 0.0000 0.0000 24348.2513 -37292.1478 309.4207 -61640.3991 -37125.0326 309.2923 -89.7417 -75.2378 350101.5962 -11.4869 -10.8983 PRESSURE: 44008000 1001.67 -6.43821 49.3131 -6.43821 192.791 5.60405 49.3131 5.60405 -14.6636 GPRESSURE: 44008000 1011.68 84.2357 -187.043 2.54588 329.557 182.957 73.283 -181.508 -59.0039 PRESSAVG: 44008000 35.6428 19.4427 -18.0707 19.4427 -6.51684 -4.29775 -18.0707 -4.29775 -1.91363 GPRESSAVG: 44008000 36.2469 19.7519 -17.8155 19.1142 -5.60758 -3.35807 -17.7054 -4.02882 -1.89803 TIMING: 44008000 CPU: 51478, 0.00958609/step Wall: 51478, 0.0095861/step, 15.9555 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44008000 1948.6408 10358.8533 6855.3689 87.5421 -81653.3194 850.5911 0.0000 0.0000 24339.3074 -37213.0159 309.3071 -61552.3233 -37034.5334 308.9351 393.2648 427.4101 351214.2687 9.0708 9.5804 PRESSURE: 44008500 289.164 -125.991 97.94 -125.991 110.306 -244.304 97.94 -244.304 471.457 GPRESSURE: 44008500 361.387 -189.496 -74.3619 3.96988 13.703 -122.547 -44.7083 -423.949 514.046 PRESSAVG: 44008500 31.8019 -16.7888 -5.78385 -16.7888 13.0473 -86.8095 -5.78385 -86.8095 7.50178 GPRESSAVG: 44008500 31.128 -16.6033 -4.94412 -17.256 14.3087 -87.3545 -6.90008 -87.9048 7.97027 TIMING: 44008500 CPU: 51482.8, 0.00963091/step Wall: 51482.8, 0.00963091/step, 16.0288 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44008500 1942.6821 10425.3688 6842.4482 96.5444 -81700.4755 887.2342 0.0000 0.0000 24430.3188 -37075.8792 310.4637 -61506.1980 -36901.1425 309.8826 290.3090 296.3787 351276.7265 17.4503 17.8023 LDB: ============= START OF LOAD BALANCING ============== 51488.8 LDB: ============== END OF LOAD BALANCING =============== 51488.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51488.8 LDB: ============= START OF LOAD BALANCING ============== 51489.2 LDB: Largest compute 2557 load 0.043002 is 13.1% of average load 0.329430 LDB: Average compute 0.012487 is 3.8% of average load 0.329430 LDB: TIME 51489.2 LOAD: AVG 0.32943 MAX 0.358225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51489.2 LOAD: AVG 0.32943 MAX 0.358225 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51489.2 LOAD: AVG 0.32943 MAX 0.348485 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51489.2 LDB: =============== DONE WITH MIGRATION ================ 51489.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44009000 201.987 -169.386 133.955 -169.386 109.222 -66.4137 133.955 -66.4137 561.149 GPRESSURE: 44009000 410.264 -99.7152 222.149 -80.5513 192.625 57.8627 111.447 -92.6965 371.508 PRESSAVG: 44009000 -9.36667 -45.2001 8.4009 -45.2001 3.14157 -16.6567 8.4009 -16.6567 -3.32123 GPRESSAVG: 44009000 -8.28353 -45.0402 9.70048 -44.6145 3.55649 -15.0024 10.2804 -16.3403 -2.77521 TIMING: 44009000 CPU: 51487.6, 0.00956198/step Wall: 51487.6, 0.00956198/step, 15.9127 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44009000 1905.7700 10431.3580 6812.6195 88.2024 -81369.5274 642.1674 0.0000 0.0000 24412.7574 -37076.6527 310.2405 -61489.4101 -36909.1234 310.4182 290.7861 324.7990 350724.5581 -3.1821 -2.5007 PRESSURE: 44009500 292.492 -13.5935 19.747 -13.5935 318.61 99.5611 19.747 99.5611 535.797 GPRESSURE: 44009500 289.96 -43.1792 -11.804 -126.496 438.145 65.434 -155.067 273.284 410.851 PRESSAVG: 44009500 -3.16404 -18.0408 41.7604 -18.0408 -6.13938 40.0002 41.7604 40.0002 -17.935 GPRESSAVG: 44009500 -3.85847 -14.9728 41.7634 -18.1795 -6.57159 38.6282 41.512 41.3318 -17.4691 TIMING: 44009500 CPU: 51492.4, 0.00960585/step Wall: 51492.4, 0.00960585/step, 15.9844 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44009500 1863.1911 10505.4020 6900.9974 90.3878 -81439.2406 632.8118 0.0000 0.0000 24435.7720 -37010.6784 310.5330 -61446.4505 -36834.1853 310.0724 382.2996 379.6520 350404.0486 -9.0795 -9.2997 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 -212.446 466.914 -266.818 466.914 -217.589 148.156 -266.818 148.156 76.2718 GPRESSURE: 44010000 -199.595 399.988 -150.949 290.622 -100.952 77.1099 -195.118 127.545 17.9755 PRESSAVG: 44010000 5.75461 45.421 -27.0176 45.421 -10.0893 -12.3502 -27.0176 -12.3502 -16.9327 GPRESSAVG: 44010000 5.7286 42.6677 -27.3893 46.3912 -10.3171 -11.1567 -27.0041 -11.883 -16.6263 TIMING: 44010000 CPU: 51497.2, 0.00964605/step Wall: 51497.2, 0.00964605/step, 16.05 hours remaining, 3945.199219 MB of memory 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 1891.4563 10390.4860 6838.2136 95.7789 -81196.6787 533.0833 0.0000 0.0000 24355.2136 -37092.4469 309.5092 -61447.6605 -36914.9966 311.1370 -117.9209 -94.1906 350864.3304 -7.0891 -7.0716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44010000 PRESSURE: 44010500 -300.593 -284.314 -54.0578 -284.314 -516.999 -65.3573 -54.0578 -65.3573 536.717 GPRESSURE: 44010500 -190.004 -112.259 -66.4952 -234.684 -415.934 -98.4133 -48.2265 37.3637 352.368 PRESSAVG: 44010500 -37.4382 -14.1246 -21.1516 -14.1246 -18.913 -16.4076 -21.1516 -16.4076 -2.49522 GPRESSAVG: 44010500 -36.6167 -13.5577 -22.3006 -14.003 -20.0144 -16.3375 -19.7716 -16.9146 -2.29989 TIMING: 44010500 CPU: 51502, 0.009575/step Wall: 51502, 0.009575/step, 15.9304 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44010500 1954.5531 10531.0739 6864.9344 101.5064 -81215.2654 665.6264 0.0000 0.0000 24512.5885 -36584.9828 311.5092 -61097.5713 -36407.7536 311.7327 -93.6251 -84.5232 351320.1571 -19.6155 -19.6437 LDB: ============= START OF LOAD BALANCING ============== 51504.2 LDB: ============== END OF LOAD BALANCING =============== 51504.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51504.2 LDB: ============= START OF LOAD BALANCING ============== 51504.6 LDB: Largest compute 77 load 0.044566 is 13.5% of average load 0.328999 LDB: Average compute 0.012431 is 3.8% of average load 0.328999 LDB: TIME 51504.6 LOAD: AVG 0.328999 MAX 0.353262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51504.6 LOAD: AVG 0.328999 MAX 0.353262 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51504.6 LOAD: AVG 0.328999 MAX 0.34832 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51504.6 LDB: =============== DONE WITH MIGRATION ================ 51504.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44011000 53.8038 435.656 281.985 435.656 -6.5102 -103.793 281.985 -103.793 59.9022 GPRESSURE: 44011000 10.0967 250.444 157.666 413.435 -21.9073 -185.591 211.685 16.09 90.126 PRESSAVG: 44011000 -64.6725 17.2658 -17.236 17.2658 73.5033 2.67227 -17.236 2.67227 -8.42006 GPRESSAVG: 44011000 -63.9025 19.6583 -17.0578 16.7736 73.8003 4.53196 -17.0454 0.521838 -8.42314 TIMING: 44011000 CPU: 51506.8, 0.00961346/step Wall: 51506.8, 0.00961346/step, 15.9931 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44011000 1949.6793 10561.9268 6877.6899 93.2712 -81460.6081 669.5021 0.0000 0.0000 24379.2088 -36929.3301 309.8142 -61308.5389 -36753.1185 311.7902 35.7319 26.1051 351005.5454 0.1369 0.4915 PRESSURE: 44011500 33.6038 -73.9545 -82.5667 -73.9545 326.427 -210.572 -82.5667 -210.572 4.68495 GPRESSURE: 44011500 120.616 -245.489 56.7843 -23.0756 360.647 -200.807 -31.9707 -307.104 -50.9373 PRESSAVG: 44011500 -42.1089 4.8241 -41.0429 4.8241 63.4875 15.8561 -41.0429 15.8561 -20.6125 GPRESSAVG: 44011500 -41.7066 4.79451 -41.0665 2.93648 64.4079 14.3057 -40.1637 17.5643 -20.3606 TIMING: 44011500 CPU: 51511.7, 0.00964207/step Wall: 51511.7, 0.00964207/step, 16.0393 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44011500 1908.2140 10497.7884 6943.6024 88.5543 -81517.6017 636.1710 0.0000 0.0000 24516.8662 -36926.4054 311.5635 -61443.2716 -36745.2083 311.0335 121.5719 143.4420 349992.8471 0.2554 0.7802 PRESSURE: 44012000 -560.528 -87.0111 140.878 -87.0111 -417.096 283.496 140.878 283.496 -317.467 GPRESSURE: 44012000 -504.639 -21.445 327.778 -107.2 -396.944 112.6 342.928 268.655 -344.066 PRESSAVG: 44012000 -75.7748 -61.874 -24.6668 -61.874 99.3632 -3.27235 -24.6668 -3.27235 -12.7488 GPRESSAVG: 44012000 -73.4546 -62.5133 -22.968 -60.9191 97.7379 -5.17425 -24.2422 -1.43435 -13.1744 TIMING: 44012000 CPU: 51516.5, 0.00963226/step Wall: 51516.5, 0.00963226/step, 16.0217 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44012000 1925.3724 10520.2292 6875.4861 102.0118 -81193.8443 440.2620 0.0000 0.0000 24434.9505 -36895.5322 310.5225 -61330.4828 -36713.4339 310.6038 -431.6972 -415.2162 350802.3358 3.6132 3.7030 LDB: ============= START OF LOAD BALANCING ============== 51519.6 LDB: ============== END OF LOAD BALANCING =============== 51519.6 LDB: =============== DONE WITH MIGRATION ================ 51519.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51520 LDB: Largest compute 2522 load 0.043054 is 13.0% of average load 0.330769 LDB: Average compute 0.012444 is 3.8% of average load 0.330769 LDB: TIME 51520 LOAD: AVG 0.330769 MAX 0.354927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51520 LOAD: AVG 0.330769 MAX 0.354927 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51520 LOAD: AVG 0.330769 MAX 0.349757 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51520 LDB: =============== DONE WITH MIGRATION ================ 51520 Info: useSync: 1 useProxySync: 0 PRESSURE: 44012500 -132.277 190.338 301.88 190.338 -546.71 -161.649 301.88 -161.649 -638.824 GPRESSURE: 44012500 -201.337 193.614 272.874 123.393 -486.775 -220.179 279.655 -56.8887 -642.44 PRESSAVG: 44012500 -80.304 10.9075 -11.2703 10.9075 54.6827 -101.386 -11.2703 -101.386 -6.04433 GPRESSAVG: 44012500 -81.0001 10.57 -12.5793 9.53177 56.2215 -102.953 -12.4715 -101.096 -4.71219 TIMING: 44012500 CPU: 51521.3, 0.0096197/step Wall: 51521.3, 0.0096197/step, 15.9994 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44012500 1880.2289 10496.0545 6909.8799 106.8988 -81377.9519 401.4200 0.0000 0.0000 24762.8310 -36820.6388 314.6893 -61583.4698 -36641.5716 311.3931 -439.2706 -443.5177 349442.1937 -10.5552 -9.8303 PRESSURE: 44013000 -254.194 13.027 70.2274 13.027 -448.593 127.816 70.2274 127.816 -591.416 GPRESSURE: 44013000 -296.473 -81.1481 16.689 146.606 -352.665 199.279 235.822 157.033 -604.307 PRESSAVG: 44013000 -18.7854 29.036 22.2094 29.036 44.0146 3.86679 22.2094 3.86679 -24.6033 GPRESSAVG: 44013000 -19.5956 28.0663 23.1704 28.3685 44.6602 4.11317 23.1469 3.00007 -24.84 TIMING: 44013000 CPU: 51526.1, 0.00962998/step Wall: 51526.1, 0.00962998/step, 16.0152 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44013000 1937.6851 10486.5780 6875.6473 93.4709 -81303.4437 523.1320 0.0000 0.0000 24576.3948 -36810.5356 312.3200 -61386.9304 -36633.5536 311.1468 -431.4012 -417.8151 349823.0159 0.2086 0.0749 PRESSURE: 44013500 -164.364 -264.086 142.074 -264.086 -423.832 146.174 142.074 146.174 108.586 GPRESSURE: 44013500 -72.959 -302.17 80.3217 -237.261 -319.759 -25.133 157.404 20.0217 2.44161 PRESSAVG: 44013500 -95.9988 -15.3269 17.9515 -15.3269 34.1295 -22.8172 17.9515 -22.8172 -32.8726 GPRESSAVG: 44013500 -94.3451 -14.1669 16.4446 -17.106 33.289 -21.6952 15.7439 -21.0673 -32.763 TIMING: 44013500 CPU: 51530.9, 0.00956966/step Wall: 51530.9, 0.00956966/step, 15.9136 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44013500 1981.4850 10547.8074 6872.7464 78.0751 -81297.1355 738.7761 0.0000 0.0000 24441.4384 -36636.8072 310.6050 -61078.2455 -36465.6537 311.9620 -159.8703 -130.0922 352231.5268 -31.5806 -31.2730 LDB: ============= START OF LOAD BALANCING ============== 51535 LDB: ============== END OF LOAD BALANCING =============== 51535 LDB: =============== DONE WITH MIGRATION ================ 51535 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51535.4 LDB: Largest compute 2464 load 0.044218 is 13.4% of average load 0.330548 LDB: Average compute 0.012460 is 3.8% of average load 0.330548 LDB: TIME 51535.4 LOAD: AVG 0.330548 MAX 0.352626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51535.4 LOAD: AVG 0.330548 MAX 0.352626 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51535.4 LOAD: AVG 0.330548 MAX 0.350035 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51535.4 LDB: =============== DONE WITH MIGRATION ================ 51535.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44014000 197.829 -114.758 -177.276 -114.758 114.881 54.5996 -177.276 54.5996 -75.7073 GPRESSURE: 44014000 297.753 -141.467 -126.552 -128.913 113.135 12.2291 -54.8939 47.7581 -115.714 PRESSAVG: 44014000 -6.10559 -14.2237 33.6699 -14.2237 -19.5033 -25.0059 33.6699 -25.0059 -9.46319 GPRESSAVG: 44014000 -6.71822 -13.0654 36.1695 -13.2706 -20.2413 -24.249 35.1334 -25.5974 -10.3875 TIMING: 44014000 CPU: 51535.6, 0.00951562/step Wall: 51535.6, 0.00951562/step, 15.8224 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44014000 1937.6490 10530.3471 6913.2862 82.0352 -81042.9369 568.9100 0.0000 0.0000 24503.6348 -36507.0746 311.3954 -61010.7094 -36329.9063 312.6637 79.0010 98.3915 351921.4565 -11.6907 -12.4490 PRESSURE: 44014500 10.8167 41.9507 34.727 41.9507 878.349 204.839 34.727 204.839 -13.5919 GPRESSURE: 44014500 8.1035 64.2293 45.2707 33.5719 839.783 291.851 142.916 333.141 20.9506 PRESSAVG: 44014500 -10.7199 -12.107 13.9606 -12.107 50.9743 -34.1551 13.9606 -34.1551 15.0758 GPRESSAVG: 44014500 -10.0984 -13.6227 13.9443 -12.7529 51.6978 -35.1798 13.2336 -32.9228 15.1413 TIMING: 44014500 CPU: 51540.4, 0.0095644/step Wall: 51540.4, 0.0095644/step, 15.9021 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44014500 1861.0833 10407.6224 6840.2281 105.7116 -81406.9882 719.7170 0.0000 0.0000 24527.3025 -36945.3231 311.6962 -61472.6256 -36770.4535 311.8806 291.8580 289.6123 349023.7919 18.4434 18.9136 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 -128.252 -281.776 -211.604 -281.776 -53.3782 117.223 -211.604 117.223 529.102 GPRESSURE: 44015000 -142.939 -326.427 -386.661 -350.78 49.777 305.635 -226.936 40.3888 518.317 PRESSAVG: 44015000 12.3465 4.60081 35.4576 4.60081 -4.06798 -5.27982 35.4576 -5.27982 13.2002 GPRESSAVG: 44015000 12.778 5.88097 33.8804 5.23838 -5.44489 -5.81181 35.731 -7.40322 13.5078 TIMING: 44015000 CPU: 51545.3, 0.0096485/step Wall: 51545.3, 0.0096485/step, 16.0406 hours remaining, 3945.199219 MB of memory 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 1879.2813 10498.2567 6806.4082 97.3323 -81258.5161 628.8761 0.0000 0.0000 24367.7630 -36980.5984 309.6687 -61348.3614 -36809.1102 310.4523 115.8238 141.7182 349438.9469 7.1596 6.9470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44015000 LDB: ============= START OF LOAD BALANCING ============== 51550.3 LDB: ============== END OF LOAD BALANCING =============== 51550.3 LDB: =============== DONE WITH MIGRATION ================ 51550.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51550.7 LDB: Largest compute 2569 load 0.042887 is 13.0% of average load 0.330216 LDB: Average compute 0.012507 is 3.8% of average load 0.330216 LDB: TIME 51550.7 LOAD: AVG 0.330216 MAX 0.35527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51550.7 LOAD: AVG 0.330216 MAX 0.35527 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51550.7 LOAD: AVG 0.330216 MAX 0.349804 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51550.7 LDB: =============== DONE WITH MIGRATION ================ 51550.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44015500 304.892 9.12184 -206.044 9.12184 -266.777 210.513 -206.044 210.513 -29.9217 GPRESSURE: 44015500 292.346 18.4579 -175.044 -31.84 -255.325 180.847 -225.218 142.291 139.959 PRESSAVG: 44015500 13.9549 29.6489 -63.4644 29.6489 43.5285 21.0987 -63.4644 21.0987 19.0045 GPRESSAVG: 44015500 13.898 29.6228 -64.3302 28.936 43.6596 19.8524 -61.6642 22.1044 19.7948 TIMING: 44015500 CPU: 51550.1, 0.00961341/step Wall: 51550.1, 0.00961341/step, 15.981 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44015500 1908.5198 10577.0522 6919.9044 86.6427 -81436.5401 557.8845 0.0000 0.0000 24344.3326 -37042.2039 309.3709 -61386.5366 -36869.6907 310.6496 2.7310 58.9934 349315.2807 25.4960 25.7841 PRESSURE: 44016000 -194.668 142.835 128.91 142.835 40.1858 -64.4421 128.91 -64.4421 187.503 GPRESSURE: 44016000 -51.1652 52.265 18.9663 332.881 58.8841 -48.3913 125.157 -72.4759 41.3647 PRESSAVG: 44016000 -29.9316 9.93097 -10.2257 9.93097 70.0922 -0.443687 -10.2257 -0.443687 -2.15647 GPRESSAVG: 44016000 -30.7366 8.56638 -10.0606 11.9017 70.8865 1.28272 -10.2995 -0.25475 -2.75841 TIMING: 44016000 CPU: 51554.9, 0.00963661/step Wall: 51554.9, 0.00963661/step, 16.0182 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44016000 1862.7822 10416.6694 6798.6743 105.1473 -81745.0306 699.5228 0.0000 0.0000 24585.9065 -37276.3282 312.4409 -61862.2347 -37091.4791 310.1131 11.0072 16.3612 348999.1524 12.6680 12.4638 PRESSURE: 44016500 477.994 170.966 129.982 170.966 204.982 18.682 129.982 18.682 -448.403 GPRESSURE: 44016500 482.49 -6.54565 -51.4213 -3.54104 124.983 24.0644 130.383 36.2556 -329.612 PRESSAVG: 44016500 -24.5791 17.9226 -50.7351 17.9226 27.4891 -37.7616 -50.7351 -37.7616 -19.3465 GPRESSAVG: 44016500 -23.7956 16.7469 -50.3241 19.3863 26.7099 -38.0852 -50.0932 -37.5623 -18.9853 TIMING: 44016500 CPU: 51559.7, 0.00958647/step Wall: 51559.7, 0.00958647/step, 15.9335 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44016500 1847.1051 10354.8767 6810.3026 90.8636 -81435.7823 639.5419 0.0000 0.0000 24220.3298 -37472.7627 307.7951 -61693.0925 -37299.2658 308.8426 78.1912 92.6203 351634.0163 -5.4788 -5.3570 LDB: ============= START OF LOAD BALANCING ============== 51565.7 LDB: ============== END OF LOAD BALANCING =============== 51565.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51565.7 LDB: ============= START OF LOAD BALANCING ============== 51566 LDB: Largest compute 2515 load 0.042078 is 12.8% of average load 0.327727 LDB: Average compute 0.012428 is 3.8% of average load 0.327727 LDB: TIME 51566 LOAD: AVG 0.327727 MAX 0.351999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51566.1 LOAD: AVG 0.327727 MAX 0.351999 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51566.1 LOAD: AVG 0.327727 MAX 0.347064 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51566.1 LDB: =============== DONE WITH MIGRATION ================ 51566.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44017000 -60.9525 150.294 190.374 150.294 -353.448 -150.96 190.374 -150.96 243.896 GPRESSURE: 44017000 -144.913 177.248 -12.5595 35.3751 -213.589 -218.377 266.793 -291.44 240.682 PRESSAVG: 44017000 13.187 55.4145 9.85742 55.4145 -15.7504 -31.1753 9.85742 -31.1753 -5.40764 GPRESSAVG: 44017000 12.4406 57.6597 8.10209 54.9136 -15.2464 -30.711 10.0297 -32.1333 -6.29268 TIMING: 44017000 CPU: 51564.4, 0.00955734/step Wall: 51564.4, 0.00955734/step, 15.8838 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44017000 1999.0277 10421.1112 6850.1521 88.4343 -81897.8151 983.4689 0.0000 0.0000 24404.1003 -37151.5207 310.1305 -61555.6210 -36968.7580 309.0430 -56.8347 -39.2734 351122.3473 -2.6570 -3.0328 PRESSURE: 44017500 -263.346 -207.704 -41.0796 -207.704 -30.7498 51.2672 -41.0796 51.2672 100.374 GPRESSURE: 44017500 -125.436 -139.859 69.2787 -131.712 -149.74 19.8145 -305.163 137.428 160.697 PRESSAVG: 44017500 24.4344 18.1139 25.9804 18.1139 22.9924 13.9017 25.9804 13.9017 -3.55693 GPRESSAVG: 44017500 23.2961 18.155 25.628 17.4731 22.9719 13.0355 28.2198 13.5217 -2.22513 TIMING: 44017500 CPU: 51569.2, 0.0095908/step Wall: 51569.2, 0.0095908/step, 15.938 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44017500 1883.6055 10465.8053 6873.1184 92.6847 -81334.8109 643.0864 0.0000 0.0000 24394.6583 -36981.8523 310.0105 -61376.5106 -36814.0314 309.5469 -64.5741 -38.1594 350692.0823 14.6233 14.6809 PRESSURE: 44018000 -104.373 -288.266 126.819 -288.266 -289.533 207.104 126.819 207.104 200.781 GPRESSURE: 44018000 -149.067 -379.214 1.51205 -393.25 -170.649 80.4553 126.455 247.764 223.177 PRESSAVG: 44018000 60.8126 13.3731 -8.89442 13.3731 -35.4932 3.92639 -8.89442 3.92639 31.8405 GPRESSAVG: 44018000 59.6243 10.9385 -8.91226 14.3179 -34.8065 1.62438 -8.04283 3.09716 33.0244 TIMING: 44018000 CPU: 51574, 0.00959029/step Wall: 51574, 0.00959029/step, 15.9359 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44018000 1973.9641 10382.7585 6871.7567 89.3997 -80947.9927 390.5352 0.0000 0.0000 24276.9816 -36962.5968 308.5150 -61239.5785 -36778.0840 310.3401 -64.3751 -32.1796 350622.4237 19.0533 19.2807 PRESSURE: 44018500 39.7786 -62.358 197.994 -62.358 -17.6791 257.433 197.994 257.433 128.385 GPRESSURE: 44018500 242.929 -38.9545 158.994 -72.692 -5.72088 261.259 84.9808 249.486 27.3269 PRESSAVG: 44018500 20.0365 -6.1789 10.3166 -6.1789 7.28523 -3.21166 10.3166 -3.21166 31.8251 GPRESSAVG: 44018500 20.9197 -4.18051 10.1074 -4.2656 6.53695 -3.13873 7.59218 -4.43767 28.9649 TIMING: 44018500 CPU: 51578.9, 0.00962882/step Wall: 51578.9, 0.00962882/step, 15.9985 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44018500 1894.1042 10505.1729 6877.1558 102.4601 -81456.4778 719.4063 0.0000 0.0000 24397.0995 -36961.0790 310.0415 -61358.1785 -36797.0312 310.5192 50.1615 88.1784 350021.7581 19.7156 18.8072 LDB: ============= START OF LOAD BALANCING ============== 51581 LDB: ============== END OF LOAD BALANCING =============== 51581 LDB: =============== DONE WITH MIGRATION ================ 51581 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51581.4 LDB: Largest compute 2464 load 0.042621 is 13.0% of average load 0.328913 LDB: Average compute 0.012432 is 3.8% of average load 0.328913 LDB: TIME 51581.4 LOAD: AVG 0.328913 MAX 0.352936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51581.4 LOAD: AVG 0.328913 MAX 0.352936 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51581.4 LOAD: AVG 0.328913 MAX 0.348038 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51581.4 LDB: =============== DONE WITH MIGRATION ================ 51581.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44019000 -170.482 249.169 220.996 249.169 86.2766 -219.031 220.996 -219.031 -405.128 GPRESSURE: 44019000 -59.1375 106.34 147.36 167.022 24.8269 -110.601 133.558 -63.8207 -365.304 PRESSAVG: 44019000 67.0801 14.6018 -16.8919 14.6018 -75.7949 40.7447 -16.8919 40.7447 -25.5629 GPRESSAVG: 44019000 68.8238 13.4502 -17.9027 14.7331 -77.7773 38.9887 -16.1155 42.3647 -26.6443 TIMING: 44019000 CPU: 51583.7, 0.00974056/step Wall: 51583.7, 0.00974056/step, 16.1829 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44019000 1945.3509 10462.3902 6851.9541 88.5770 -81348.2633 662.5822 0.0000 0.0000 24278.4049 -37059.0040 308.5331 -61337.4089 -36889.5790 310.1463 -163.1112 -133.2050 349530.3886 -11.4259 -11.8659 PRESSURE: 44019500 173.312 89.5236 -74.5344 89.5236 511.324 -144.953 -74.5344 -144.953 363.295 GPRESSURE: 44019500 75.9082 -23.8342 -87.7455 139.546 553.737 -149.113 25.7016 -249.745 418.908 PRESSAVG: 44019500 -48.2213 42.8461 13.2926 42.8461 57.4926 -22.8697 13.2926 -22.8697 -25.3146 GPRESSAVG: 44019500 -48.9922 44.0982 14.6496 43.4351 57.7062 -22.3444 12.8142 -24.0686 -24.5649 TIMING: 44019500 CPU: 51588.5, 0.00959483/step Wall: 51588.5, 0.00959483/step, 15.9394 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44019500 1911.3726 10312.7156 6869.1511 94.5841 -81363.7191 612.0592 0.0000 0.0000 24368.6468 -37195.1897 309.6799 -61563.8365 -37013.8598 309.6380 349.3104 349.5179 350025.6444 -5.3478 -5.2836 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 53.4205 48.576 -73.5557 48.576 -114.383 -70.6424 -73.5557 -70.6424 186.756 GPRESSURE: 44020000 158.889 -4.72137 -201.655 81.2382 1.45662 -190.164 -152.379 -82.5531 15.8 PRESSAVG: 44020000 -39.442 15.0408 4.28898 15.0408 14.4235 6.68938 4.28898 6.68938 49.5722 GPRESSAVG: 44020000 -39.3427 14.2583 4.65736 16.0907 15.3882 7.67236 4.37467 7.18379 52.1957 TIMING: 44020000 CPU: 51593.3, 0.00957996/step Wall: 51593.3, 0.00957996/step, 15.9134 hours remaining, 3945.199219 MB of memory 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 1841.4703 10341.9532 6860.4582 96.8425 -81342.2447 601.2892 0.0000 0.0000 24231.2162 -37369.0151 307.9334 -61600.2313 -37204.3096 308.3313 41.9310 58.7153 350888.1415 8.1846 9.4137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44020000 LDB: ============= START OF LOAD BALANCING ============== 51596.5 LDB: ============== END OF LOAD BALANCING =============== 51596.5 LDB: =============== DONE WITH MIGRATION ================ 51596.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51596.8 LDB: Largest compute 2464 load 0.041134 is 12.4% of average load 0.330627 LDB: Average compute 0.012451 is 3.8% of average load 0.330627 LDB: TIME 51596.8 LOAD: AVG 0.330627 MAX 0.358189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51596.8 LOAD: AVG 0.330627 MAX 0.358189 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51596.8 LOAD: AVG 0.330627 MAX 0.347312 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51596.8 LDB: =============== DONE WITH MIGRATION ================ 51596.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44020500 -14.6095 -161.379 139.309 -161.379 -48.2498 -6.01374 139.309 -6.01374 -598.549 GPRESSURE: 44020500 -74.5415 -75.6331 115.369 -195.958 -170.512 -67.8207 46.8583 10.403 -356.907 PRESSAVG: 44020500 -61.052 49.6529 -21.7273 49.6529 -19.9398 18.7958 -21.7273 18.7958 -1.66434 GPRESSAVG: 44020500 -61.2861 49.7702 -21.4573 48.5963 -20.3987 20.0108 -22.0256 19.646 -2.78237 TIMING: 44020500 CPU: 51598.1, 0.00964382/step Wall: 51598.1, 0.00964383/step, 16.0181 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44020500 1923.4852 10402.3661 6824.3956 97.5827 -81448.5274 786.6272 0.0000 0.0000 24274.9830 -37139.0876 308.4896 -61414.0707 -36954.0448 309.1914 -220.4694 -200.6537 351571.2399 -27.5521 -28.1557 PRESSURE: 44021000 -234.044 55.8966 -85.6602 55.8966 603.901 43.215 -85.6602 43.215 -27.3731 GPRESSURE: 44021000 -68.7997 97.1026 -99.1001 58.2579 464.182 -53.7573 -352.67 99.9181 1.32608 PRESSAVG: 44021000 -11.2804 6.20427 10.534 6.20427 36.7742 -12.6295 10.534 -12.6295 14.0946 GPRESSAVG: 44021000 -12.3155 5.1575 11.0245 5.96624 37.1468 -13.1078 10.354 -12.3081 12.3116 TIMING: 44021000 CPU: 51602.9, 0.009514/step Wall: 51602.9, 0.009514/step, 15.8012 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44021000 1918.9859 10453.1343 6901.1596 90.1163 -81240.3094 622.3061 0.0000 0.0000 24448.1143 -36806.4928 310.6898 -61254.6071 -36628.9466 310.9875 114.1612 132.2360 350382.4579 13.1961 12.3810 PRESSURE: 44021500 -246.23 113.069 33.1387 113.069 252.509 192.789 33.1387 192.789 -180.931 GPRESSURE: 44021500 -300.187 27.2339 31.0309 222.51 161.527 212.352 15.3044 190.994 -8.50406 PRESSAVG: 44021500 8.54038 -30.2031 -39.54 -30.2031 -8.63455 -23.8223 -39.54 -23.8223 15.462 GPRESSAVG: 44021500 5.68724 -30.6278 -40.0248 -28.2544 -9.4033 -22.5053 -39.5546 -21.974 16.6764 TIMING: 44021500 CPU: 51607.7, 0.00958431/step Wall: 51607.7, 0.00958431/step, 15.9166 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44021500 1888.1379 10451.3888 6872.1003 99.5731 -81707.8351 899.9006 0.0000 0.0000 24557.3941 -36939.3403 312.0786 -61496.7343 -36759.4603 311.2154 -58.2171 -49.0547 350946.4879 5.1226 4.3201 LDB: ============= START OF LOAD BALANCING ============== 51611.8 LDB: ============== END OF LOAD BALANCING =============== 51611.8 LDB: =============== DONE WITH MIGRATION ================ 51611.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51612.1 LDB: Largest compute 2463 load 0.044852 is 13.6% of average load 0.329788 LDB: Average compute 0.012458 is 3.8% of average load 0.329788 LDB: TIME 51612.1 LOAD: AVG 0.329788 MAX 0.363392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51612.1 LOAD: AVG 0.329788 MAX 0.363392 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51612.1 LOAD: AVG 0.329788 MAX 0.348695 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51612.1 LDB: =============== DONE WITH MIGRATION ================ 51612.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44022000 -452.289 -304.075 -33.1279 -304.075 -398.802 332.033 -33.1279 332.033 -612.565 GPRESSURE: 44022000 -376.777 -291.487 13.0835 -249.552 -404.62 228.149 -111.861 311.395 -576.802 PRESSAVG: 44022000 -20.4942 21.8782 -56.5361 21.8782 14.0436 -76.9386 -56.5361 -76.9386 28.937 GPRESSAVG: 44022000 -21.35 20.863 -56.0029 20.1029 14.0806 -79.0875 -56.1169 -76.3404 28.9984 TIMING: 44022000 CPU: 51612.4, 0.0095304/step Wall: 51612.4, 0.0095304/step, 15.8258 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44022000 1872.9630 10546.1463 6885.9455 97.5505 -80876.7425 366.0679 0.0000 0.0000 24547.7729 -36560.2962 311.9563 -61108.0692 -36376.7287 311.0912 -487.8851 -452.7330 350517.1505 7.4954 7.2430 PRESSURE: 44022500 141.366 267.779 10.5191 267.779 -46.0136 -183.316 10.5191 -183.316 4.48632 GPRESSURE: 44022500 245.731 466.464 -116.812 255.728 58.0332 -69.2415 33.0511 -58.7071 -154.896 PRESSAVG: 44022500 6.48349 8.44807 -21.0904 8.44807 18.2069 -25.6511 -21.0904 -25.6511 -3.87084 GPRESSAVG: 44022500 6.85984 9.29458 -22.35 8.20121 18.2041 -24.5171 -20.4903 -26.1514 -6.72492 TIMING: 44022500 CPU: 51617.3, 0.00964586/step Wall: 51617.3, 0.00964586/step, 16.0162 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44022500 1893.8488 10448.4085 6904.9597 100.3592 -81022.5119 594.0067 0.0000 0.0000 24287.5243 -36793.4047 308.6490 -61080.9290 -36615.0668 311.8106 33.2797 49.6226 350817.4648 6.9398 6.1130 PRESSURE: 44023000 178.247 164.268 138.782 164.268 138.207 -52.5805 138.782 -52.5805 56.4106 GPRESSURE: 44023000 144.11 136.178 106.199 201.512 3.08514 -227.057 109.605 94.6821 269.658 PRESSAVG: 44023000 43.9935 0.0158763 -8.75354 0.0158763 -38.7792 -47.8359 -8.75354 -47.8359 14.9078 GPRESSAVG: 44023000 42.0252 1.62648 -8.695 0.296679 -38.5445 -48.1269 -9.53736 -47.9879 16.4277 TIMING: 44023000 CPU: 51622.1, 0.00969936/step Wall: 51622.1, 0.00969936/step, 16.1036 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44023000 1925.8698 10424.1172 6869.1698 87.3681 -81259.0253 604.2749 0.0000 0.0000 24356.6467 -36991.5789 309.5274 -61348.2256 -36818.9089 310.5282 124.2883 138.9512 350835.0554 6.7074 6.6361 LDB: ============= START OF LOAD BALANCING ============== 51627.2 LDB: ============== END OF LOAD BALANCING =============== 51627.2 LDB: =============== DONE WITH MIGRATION ================ 51627.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51627.6 LDB: Largest compute 78 load 0.041445 is 12.6% of average load 0.328882 LDB: Average compute 0.012466 is 3.8% of average load 0.328882 LDB: TIME 51627.6 LOAD: AVG 0.328882 MAX 0.355028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51627.6 LOAD: AVG 0.328882 MAX 0.355028 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51627.6 LOAD: AVG 0.328882 MAX 0.348206 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51627.6 LDB: =============== DONE WITH MIGRATION ================ 51627.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44023500 -32.1413 465.587 -178.91 465.587 101.105 233.359 -178.91 233.359 151.801 GPRESSURE: 44023500 -45.9315 358.893 -67.1754 155.609 -40.8985 180.445 -237.448 138.307 339.895 PRESSAVG: 44023500 -14.1984 16.581 30.2701 16.581 -8.58398 -41.6956 30.2701 -41.6956 33.525 GPRESSAVG: 44023500 -14.1341 16.0589 29.227 16.2925 -9.55634 -41.43 30.0498 -43.2231 33.6694 TIMING: 44023500 CPU: 51626.9, 0.0095897/step Wall: 51626.9, 0.0095897/step, 15.9202 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44023500 1876.4505 10465.9764 6855.2300 85.1558 -81087.1229 588.1917 0.0000 0.0000 24581.1415 -36634.9770 312.3803 -61216.1186 -36460.2839 310.8595 73.5880 84.3551 351685.4212 3.5809 3.3263 PRESSURE: 44024000 -15.5267 -15.0053 76.2984 -15.0053 -435.315 222.396 76.2984 222.396 -51.5311 GPRESSURE: 44024000 35.8079 2.40171 131.872 85.5191 -373.565 85.2423 210.112 75.3582 -90.371 PRESSAVG: 44024000 51.5553 43.1249 -11.6882 43.1249 -95.7066 -5.88399 -11.6882 -5.88399 2.26188 GPRESSAVG: 44024000 52.6345 41.9011 -10.5845 41.0783 -93.8893 -6.11425 -9.72308 -4.77476 1.27654 TIMING: 44024000 CPU: 51631.7, 0.00960514/step Wall: 51631.7, 0.00960514/step, 15.9445 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44024000 1884.9355 10449.1384 6880.9527 91.7202 -81067.1384 483.4346 0.0000 0.0000 24522.7311 -36754.2259 311.6381 -61276.9570 -36571.7490 312.4173 -167.4576 -142.7093 351862.5258 -13.9631 -13.3261 PRESSURE: 44024500 -26.8377 -9.78446 -5.2481 -9.78446 277.373 -164.283 -5.2481 -164.283 538.962 GPRESSURE: 44024500 -11.2522 -85.8697 12.4481 28.4298 273.965 -66.0758 -14.1223 17.7859 538.432 PRESSAVG: 44024500 -18.305 11.9219 1.88902 11.9219 9.28638 -8.44953 1.88902 -8.44953 -1.68335 GPRESSAVG: 44024500 -19.1796 10.2279 1.73535 11.4701 10.544 -7.15499 1.77129 -10.8585 -2.07475 TIMING: 44024500 CPU: 51636.5, 0.00962002/step Wall: 51636.5, 0.00962002/step, 15.9679 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44024500 1909.8276 10432.7692 6861.5709 77.9661 -81667.3243 743.4483 0.0000 0.0000 24590.0874 -37051.6548 312.4940 -61641.7422 -36864.6630 309.7885 263.1659 267.0484 349872.2403 -3.5673 -3.5701 LDB: ============= START OF LOAD BALANCING ============== 51642.6 LDB: ============== END OF LOAD BALANCING =============== 51642.6 LDB: =============== DONE WITH MIGRATION ================ 51642.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51642.9 LDB: Largest compute 78 load 0.043268 is 13.2% of average load 0.327682 LDB: Average compute 0.012437 is 3.8% of average load 0.327682 LDB: TIME 51643 LOAD: AVG 0.327682 MAX 0.351727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51643 LOAD: AVG 0.327682 MAX 0.351727 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51643 LOAD: AVG 0.327682 MAX 0.34677 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51643 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51643 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 -34.5122 -112.113 -219.663 -112.113 387.277 -376.444 -219.663 -376.444 21.918 GPRESSURE: 44025000 -86.427 -127.831 -72.635 -164.297 423.905 -255.364 -127.369 -354.912 142.749 PRESSAVG: 44025000 -70.743 -22.9577 -14.465 -22.9577 48.0618 -80.5531 -14.465 -80.5531 -8.71631 GPRESSAVG: 44025000 -71.0432 -23.7904 -14.5273 -24.5747 47.1361 -79.8956 -15.8567 -79.6372 -8.82647 TIMING: 44025000 CPU: 51641.4, 0.00967291/step Wall: 51641.4, 0.00967291/step, 16.0544 hours remaining, 3945.199219 MB of memory 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 1890.1229 10320.2553 6821.3039 96.1932 -81369.5120 735.2954 0.0000 0.0000 24208.1474 -37298.1940 307.6403 -61506.3414 -37126.5240 309.4903 124.8942 160.0758 350899.5671 -10.4658 -10.9112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44025000 PRESSURE: 44025500 -531.088 -196.841 -44.2336 -196.841 -130.433 298.4 -44.2336 298.4 -409.166 GPRESSURE: 44025500 -447.036 -191.887 -120.542 -43.3373 -153.125 223.255 -70.0428 56.4745 -398.249 PRESSAVG: 44025500 -17.5523 -10.6286 -28.4917 -10.6286 13.8661 -27.7304 -28.4917 -27.7304 -4.83327 GPRESSAVG: 44025500 -18.2511 -8.49193 -29.6665 -7.72712 12.1969 -29.001 -26.9546 -26.2594 -4.35719 TIMING: 44025500 CPU: 51646.2, 0.00963952/step Wall: 51646.2, 0.00963952/step, 15.9976 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44025500 1863.9072 10416.0778 6842.2922 83.0918 -81231.6609 474.0278 0.0000 0.0000 24257.3905 -37294.8735 308.2661 -61552.2640 -37119.9261 309.4120 -356.8956 -332.8032 350738.3889 -2.8398 -3.4705 PRESSURE: 44026000 340.324 25.7868 -229.704 25.7868 44.432 136.465 -229.704 136.465 497.206 GPRESSURE: 44026000 377.746 -92.2133 -224.21 137.037 120.686 220.921 -327.83 -6.66431 511.089 PRESSAVG: 44026000 21.0316 -7.7157 -24.7892 -7.7157 16.8931 9.6875 -24.7892 9.6875 17.5095 GPRESSAVG: 44026000 21.7044 -8.32295 -25.0879 -6.66699 16.6338 8.98742 -26.7773 7.46548 17.8825 TIMING: 44026000 CPU: 51651, 0.00973525/step Wall: 51651, 0.00973525/step, 16.1551 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44026000 1891.5953 10366.9551 6899.0199 96.8157 -81566.8824 841.8916 0.0000 0.0000 24417.9342 -37052.6706 310.3063 -61470.6048 -36860.6238 310.4793 293.9873 336.5070 350304.9848 18.4781 18.7402 PRESSURE: 44026500 61.6837 -62.8825 -68.6799 -62.8825 -79.3713 -253.389 -68.6799 -253.389 204.737 GPRESSURE: 44026500 -88.1165 -99.6045 -11.6568 -27.9193 90.134 -113.029 -141.493 -220.399 204.979 PRESSAVG: 44026500 5.30866 -24.2633 -2.44792 -24.2633 39.4509 -30.1484 -2.44792 -30.1484 -1.59016 GPRESSAVG: 44026500 5.38182 -23.3689 -3.48379 -25.5785 38.9571 -30.8942 -4.69438 -29.5926 -2.70251 TIMING: 44026500 CPU: 51655.9, 0.0097577/step Wall: 51655.9, 0.0097577/step, 16.191 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44026500 1906.8075 10440.9699 6861.2185 86.9597 -81355.2614 646.0616 0.0000 0.0000 24359.9806 -37053.2637 309.5698 -61413.2442 -36877.8583 311.0391 62.3499 68.9988 350422.2155 14.3898 13.8788 LDB: ============= START OF LOAD BALANCING ============== 51658.1 LDB: ============== END OF LOAD BALANCING =============== 51658.1 LDB: =============== DONE WITH MIGRATION ================ 51658.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51658.5 LDB: Largest compute 2514 load 0.041039 is 12.5% of average load 0.329058 LDB: Average compute 0.012443 is 3.8% of average load 0.329058 LDB: TIME 51658.5 LOAD: AVG 0.329058 MAX 0.355331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51658.5 LOAD: AVG 0.329058 MAX 0.355331 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51658.5 LOAD: AVG 0.329058 MAX 0.348634 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51658.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51658.5 PRESSURE: 44027000 170.06 -357.578 -62.4024 -357.578 96.2391 283.681 -62.4024 283.681 -455.068 GPRESSURE: 44027000 185.76 -277.861 -48.2873 -370.017 180.433 182.298 148.024 338.769 -440.593 PRESSAVG: 44027000 -3.23873 -54.191 -8.77292 -54.191 4.98716 -16.0016 -8.77292 -16.0016 10.4426 GPRESSAVG: 44027000 -2.56221 -52.9693 -8.94602 -54.6017 5.64873 -17.2257 -6.6711 -15.4679 11.0272 TIMING: 44027000 CPU: 51660.7, 0.00962653/step Wall: 51660.7, 0.00962654/step, 15.972 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44027000 1886.2053 10274.5216 6823.0593 84.1208 -81646.4879 883.5133 0.0000 0.0000 24413.3657 -37281.7018 310.2482 -61695.0675 -37100.6145 308.9582 -62.9229 -24.8002 351255.4957 4.0637 4.7046 PRESSURE: 44027500 -71.7134 41.2902 -113.294 41.2902 412.606 220.674 -113.294 220.674 814.811 GPRESSURE: 44027500 73.0914 189.701 -152.209 -65.5763 418.143 253.531 74.2166 52.9392 679.836 PRESSAVG: 44027500 5.30484 11.6608 -12.5225 11.6608 29.7425 -8.29279 -12.5225 -8.29279 9.10015 GPRESSAVG: 44027500 4.9616 10.5083 -13.1174 9.90833 31.057 -9.04213 -13.9937 -9.50122 7.83671 TIMING: 44027500 CPU: 51665.5, 0.00961205/step Wall: 51665.5, 0.00961205/step, 15.9467 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44027500 1907.2446 10394.7922 6819.2978 88.1401 -81745.0110 806.3642 0.0000 0.0000 24278.1397 -37451.0324 308.5298 -61729.1721 -37275.9018 309.0307 385.2344 390.3567 350131.6733 14.7158 14.6184 PRESSURE: 44028000 -253.6 -70.6779 -487.851 -70.6779 -50.3082 255.555 -487.851 255.555 -433.605 GPRESSURE: 44028000 -228.464 45.1406 -353.697 -199.738 -109.046 264.455 -291.69 467.195 -308.94 PRESSAVG: 44028000 -83.1288 -37.8364 4.9137 -37.8364 59.1441 -53.3696 4.9137 -53.3696 1.65572 GPRESSAVG: 44028000 -81.3021 -37.658 4.6049 -37.7007 57.8918 -51.849 5.84401 -54.8521 1.93901 TIMING: 44028000 CPU: 51670.4, 0.00960651/step Wall: 51670.4, 0.00960651/step, 15.9361 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44028000 1902.4082 10405.7773 6883.5809 83.1251 -81836.3659 883.9493 0.0000 0.0000 24219.8301 -37457.6949 307.7888 -61677.5251 -37275.3495 307.4657 -245.8377 -215.4836 349767.6943 -7.4430 -7.1571 LDB: ============= START OF LOAD BALANCING ============== 51673.5 LDB: ============== END OF LOAD BALANCING =============== 51673.5 LDB: =============== DONE WITH MIGRATION ================ 51673.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51673.9 LDB: Largest compute 2657 load 0.042028 is 12.8% of average load 0.327778 LDB: Average compute 0.012419 is 3.8% of average load 0.327778 LDB: TIME 51673.9 LOAD: AVG 0.327778 MAX 0.349447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51673.9 LOAD: AVG 0.327778 MAX 0.349447 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51673.9 LOAD: AVG 0.327778 MAX 0.346532 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51673.9 LDB: =============== DONE WITH MIGRATION ================ 51673.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44028500 186.974 27.6505 -96.4456 27.6505 -283.332 -15.4355 -96.4456 -15.4355 223.252 GPRESSURE: 44028500 144.892 111.722 -187.13 66.28 -182.577 -85.4378 -18.7482 -24.4003 241.607 PRESSAVG: 44028500 -41.8001 24.5952 -0.74551 24.5952 16.7428 -12.9823 -0.74551 -12.9823 -7.81986 GPRESSAVG: 44028500 -43.1841 25.3318 -0.941859 24.6349 15.9405 -13.1571 -1.44256 -11.7359 -8.48551 TIMING: 44028500 CPU: 51675.2, 0.00967889/step Wall: 51675.2, 0.00967889/step, 16.0549 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44028500 1923.8915 10384.3946 6859.4245 94.1470 -81471.5705 677.1807 0.0000 0.0000 24189.1962 -37343.3361 307.3995 -61532.5323 -37176.6841 307.7726 42.2982 67.9738 350301.2071 -10.9590 -11.9097 PRESSURE: 44029000 -773.911 107.233 -87.3047 107.233 -301.378 117.928 -87.3047 117.928 -795.923 GPRESSURE: 44029000 -681.604 312.03 -61.5219 202.694 -372.681 174.405 -33.4939 -112.693 -764.19 PRESSAVG: 44029000 -5.20436 -12.3154 -32.8213 -12.3154 -11.0767 8.79661 -32.8213 8.79661 -0.757414 GPRESSAVG: 44029000 -3.50288 -12.9127 -32.4426 -13.858 -11.1013 5.83624 -31.1896 8.91013 0.14794 TIMING: 44029000 CPU: 51680, 0.00960022/step Wall: 51680, 0.00960022/step, 15.923 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44029000 1961.2659 10512.2771 6891.2562 89.3789 -81360.1015 442.8892 0.0000 0.0000 24324.0814 -37138.9527 309.1136 -61463.0341 -36961.1274 308.8409 -623.7373 -606.1585 351033.9422 -5.6795 -4.8187 PRESSURE: 44029500 -30.7043 162.165 -152.477 162.165 -67.4259 93.8923 -152.477 93.8923 182.346 GPRESSURE: 44029500 110.445 240.695 -175.587 164.942 51.4413 -16.6304 -131.531 235.835 -12.0026 PRESSAVG: 44029500 -25.3957 -55.4329 -21.1307 -55.4329 15.662 15.8177 -21.1307 15.8177 -17.552 GPRESSAVG: 44029500 -25.898 -59.486 -21.083 -53.907 17.008 16.17 -22.3007 15.1388 -15.9762 TIMING: 44029500 CPU: 51684.8, 0.00962521/step Wall: 51684.8, 0.00962521/step, 15.9631 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44029500 1900.7206 10653.1865 6854.5777 88.0157 -81248.0735 494.6448 0.0000 0.0000 24617.4831 -36639.4451 312.8422 -61256.9282 -36457.4247 311.7475 28.0720 49.9611 349827.0053 -9.0952 -8.2887 LDB: ============= START OF LOAD BALANCING ============== 51688.9 LDB: ============== END OF LOAD BALANCING =============== 51688.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51688.9 LDB: ============= START OF LOAD BALANCING ============== 51689.3 LDB: Largest compute 78 load 0.041824 is 12.7% of average load 0.329608 LDB: Average compute 0.012433 is 3.8% of average load 0.329608 LDB: TIME 51689.3 LOAD: AVG 0.329608 MAX 0.359602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51689.3 LOAD: AVG 0.329608 MAX 0.359602 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51689.3 LOAD: AVG 0.329608 MAX 0.349142 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51689.3 LDB: =============== DONE WITH MIGRATION ================ 51689.3 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 -354.907 329.286 -197.202 329.286 -249.531 235.854 -197.202 235.854 243.149 GPRESSURE: 44030000 -350.367 348.173 -157.827 238.707 -293.999 320.22 -128.106 58.8298 338.387 PRESSAVG: 44030000 -42.8106 1.34738 17.1758 1.34738 -21.8323 1.67031 17.1758 1.67031 -3.46326 GPRESSAVG: 44030000 -44.7733 2.13931 15.8611 1.21898 -21.8033 1.11587 16.4462 3.103 -4.56068 TIMING: 44030000 CPU: 51689.6, 0.00967745/step Wall: 51689.6, 0.00967745/step, 16.0484 hours remaining, 3945.199219 MB of memory 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 1907.6457 10460.9645 6857.9749 96.4191 -81150.3347 482.8576 0.0000 0.0000 24641.5442 -36702.9286 313.1480 -61344.4728 -36521.0186 312.2374 -120.4296 -101.9932 351537.0651 -22.7021 -23.7124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44030000 PRESSURE: 44030500 240.168 142.529 -214.779 142.529 -36.4424 163.973 -214.779 163.973 -24.1143 GPRESSURE: 44030500 292.919 33.7059 -30.5864 206.423 -73.04 167.443 -298.152 -44.04 23.1288 PRESSAVG: 44030500 -18.6341 -3.91718 -31.3299 -3.91718 -3.80043 28.4838 -31.3299 28.4838 -12.8869 GPRESSAVG: 44030500 -19.7081 -4.43869 -29.3747 -3.56565 -4.09547 28.3277 -31.0183 29.2903 -11.3413 TIMING: 44030500 CPU: 51694.4, 0.0096077/step Wall: 51694.4, 0.0096077/step, 15.9314 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44030500 1925.6225 10344.9127 6831.3735 82.6145 -81327.3070 697.2825 0.0000 0.0000 24427.6501 -37017.8511 310.4298 -61445.5012 -36845.7860 310.2002 59.8704 81.0026 351155.1817 -11.7738 -11.7150 PRESSURE: 44031000 -129.669 -86.7729 117.773 -86.7729 -416.231 53.7077 117.773 53.7077 140.068 GPRESSURE: 44031000 -163.122 -25.5561 3.20957 -160.148 -300.701 24.2437 158.724 -126.832 130.3 PRESSAVG: 44031000 -36.6412 -28.5558 44.5704 -28.5558 18.9736 36.8046 44.5704 36.8046 -28.7678 GPRESSAVG: 44031000 -37.1393 -27.2063 41.9562 -28.7023 18.9577 36.9471 45.8637 38.9732 -28.2873 TIMING: 44031000 CPU: 51699.2, 0.00959781/step Wall: 51699.2, 0.00959781/step, 15.9137 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44031000 1857.7011 10504.0198 6901.9032 87.0297 -81286.7473 587.2498 0.0000 0.0000 24370.4341 -36978.4096 309.7026 -61348.8437 -36803.4980 310.2406 -135.2774 -111.1743 352516.3927 -15.4785 -15.4896 LDB: ============= START OF LOAD BALANCING ============== 51704.3 LDB: ============== END OF LOAD BALANCING =============== 51704.3 LDB: =============== DONE WITH MIGRATION ================ 51704.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51704.7 LDB: Largest compute 2466 load 0.042976 is 13.1% of average load 0.327622 LDB: Average compute 0.012415 is 3.8% of average load 0.327622 LDB: TIME 51704.7 LOAD: AVG 0.327622 MAX 0.357713 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51704.7 LOAD: AVG 0.327622 MAX 0.357713 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51704.7 LOAD: AVG 0.327622 MAX 0.346612 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51704.7 LDB: =============== DONE WITH MIGRATION ================ 51704.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44031500 462.685 161.611 -94.7753 161.611 111.301 -200.079 -94.7753 -200.079 527.908 GPRESSURE: 44031500 384.446 113.36 -204.873 1.34438 247.053 -168.194 19.4285 -67.5478 533.925 PRESSAVG: 44031500 -15.7592 -14.0372 19.5941 -14.0372 1.61848 -32.9278 19.5941 -32.9278 14.0793 GPRESSAVG: 44031500 -15.5392 -14.1138 20.7651 -13.5852 1.20242 -33.5671 19.6171 -33.508 14.6216 TIMING: 44031500 CPU: 51704.1, 0.00961946/step Wall: 51704.1, 0.00961946/step, 15.9483 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44031500 1906.4534 10475.2914 6888.7419 88.8823 -81382.7169 745.7456 0.0000 0.0000 24144.7489 -37132.8535 306.8346 -61277.6023 -36950.3586 308.8914 367.2981 388.4748 352523.4090 -0.0205 0.0950 PRESSURE: 44032000 219.552 145.471 238.377 145.471 -691.893 121.596 238.377 121.596 35.0433 GPRESSURE: 44032000 47.7628 66.2141 262.698 3.00983 -591.792 139.929 -86.6873 79.7332 123.495 PRESSAVG: 44032000 -0.28949 -84.4812 -4.75577 -84.4812 46.8503 -38.75 -4.75577 -38.75 -18.6589 GPRESSAVG: 44032000 -0.54884 -84.6329 -3.07661 -83.2679 47.3824 -40.333 -4.24318 -38.1604 -18.438 TIMING: 44032000 CPU: 51708.9, 0.00966765/step Wall: 51708.9, 0.00966765/step, 16.0268 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44032000 1957.1967 10471.4356 6908.0540 83.3709 -81207.9521 620.3392 0.0000 0.0000 24430.8099 -36736.7459 310.4699 -61167.5557 -36555.2916 310.6124 -145.7659 -140.1782 351822.4439 9.3006 9.4652 PRESSURE: 44032500 -22.1665 20.9278 -114.161 20.9278 29.6459 -57.7386 -114.161 -57.7386 184.149 GPRESSURE: 44032500 -198.309 250.378 -55.4202 -15.3262 204.742 -214.235 16.3471 -235.469 271.754 PRESSAVG: 44032500 28.036 -18.3612 84.0213 -18.3612 -12.8793 -15.8607 84.0213 -15.8607 -0.57819 GPRESSAVG: 44032500 28.6153 -16.5036 83.5032 -18.2785 -13.4079 -14.7356 84.5062 -16.1911 -0.214666 TIMING: 44032500 CPU: 51713.7, 0.009661/step Wall: 51713.7, 0.009661/step, 16.0145 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44032500 1874.8897 10484.4207 6917.4331 99.4235 -81011.7042 543.6364 0.0000 0.0000 24450.6200 -36641.2808 310.7217 -61091.9008 -36472.5337 311.1325 63.8761 92.7288 349654.6363 4.8595 4.9976 LDB: ============= START OF LOAD BALANCING ============== 51719.7 LDB: ============== END OF LOAD BALANCING =============== 51719.7 LDB: =============== DONE WITH MIGRATION ================ 51719.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51720.1 LDB: Largest compute 78 load 0.042690 is 12.9% of average load 0.329906 LDB: Average compute 0.012447 is 3.8% of average load 0.329906 LDB: TIME 51720.1 LOAD: AVG 0.329906 MAX 0.351686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51720.1 LOAD: AVG 0.329906 MAX 0.351686 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51720.1 LOAD: AVG 0.329906 MAX 0.349272 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51720.1 LDB: =============== DONE WITH MIGRATION ================ 51720.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44033000 160.978 29.0351 152.016 29.0351 130.33 -235.33 152.016 -235.33 142.401 GPRESSURE: 44033000 114.252 167.053 238.255 9.0209 302.95 -384.551 237.656 -52.0774 65.8499 PRESSAVG: 44033000 9.27267 -31.6834 27.9403 -31.6834 -24.8065 8.52265 27.9403 8.52265 12.582 GPRESSAVG: 44033000 9.06693 -33.0727 28.2318 -30.8217 -24.7259 8.86353 27.5069 8.61407 11.0412 TIMING: 44033000 CPU: 51718.5, 0.00962687/step Wall: 51718.5, 0.00962687/step, 15.9565 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44033000 1948.4289 10319.3206 6896.2531 83.4931 -81403.6784 830.8592 0.0000 0.0000 24365.4480 -36959.8754 309.6393 -61325.3234 -36789.4837 311.7476 144.5694 161.0173 350819.2677 -0.9840 -1.5393 PRESSURE: 44033500 -482.844 -448.222 218.69 -448.222 -421.186 -163.418 218.69 -163.418 -467.259 GPRESSURE: 44033500 -409.846 -272.067 261.269 -237.078 -329.412 -281.245 75.9115 -205.264 -532.013 PRESSAVG: 44033500 23.1425 16.3572 42.371 16.3572 1.99088 -12.9725 42.371 -12.9725 39.6556 GPRESSAVG: 44033500 22.0731 14.301 41.4542 16.771 2.60232 -11.4011 40.9249 -14.479 39.613 TIMING: 44033500 CPU: 51723.4, 0.00966372/step Wall: 51723.4, 0.00966372/step, 16.0163 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44033500 1924.9700 10531.9796 6873.8535 99.4108 -81348.6042 535.4391 0.0000 0.0000 24309.4133 -37073.5379 308.9272 -61382.9512 -36901.2707 310.4772 -457.0965 -423.7574 350585.2611 21.5963 21.4295 PRESSURE: 44034000 -115.454 -230.744 -173.82 -230.744 -780.272 327.952 -173.82 327.952 -221.948 GPRESSURE: 44034000 -178.019 43.2094 -255.398 -13.7796 -655.679 235.039 -56.1132 281.222 -249.019 PRESSAVG: 44034000 7.70328 5.21886 74.9232 5.21886 -31.6963 19.6311 74.9232 19.6311 11.6255 GPRESSAVG: 44034000 7.55515 4.40957 74.6869 5.60324 -32.6328 18.7567 76.1511 20.6903 12.7946 TIMING: 44034000 CPU: 51728.2, 0.00970714/step Wall: 51728.2, 0.00970714/step, 16.0869 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44034000 1916.2322 10442.1485 6895.4987 85.7731 -81389.2803 494.8536 0.0000 0.0000 24579.7528 -36975.0214 312.3627 -61554.7742 -36796.4967 311.1791 -372.5578 -360.9060 350424.2014 -4.1225 -4.0944 PRESSURE: 44034500 -407.821 -301.069 123.851 -301.069 213.37 -128.71 123.851 -128.71 349.434 GPRESSURE: 44034500 -442.954 -328.954 112.71 -173.676 320.598 -28.8452 141.964 -107.124 355.977 PRESSAVG: 44034500 -29.8209 4.65062 13.8524 4.65062 54.3476 -11.5812 13.8524 -11.5812 8.58892 GPRESSAVG: 44034500 -31.8576 6.38073 14.8219 4.17044 53.3711 -9.00976 12.1582 -10.7981 7.66762 TIMING: 44034500 CPU: 51733.1, 0.0096995/step Wall: 51733.1, 0.0096995/step, 16.0729 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44034500 1882.8164 10459.5431 6841.0198 89.2977 -81184.5437 609.8416 0.0000 0.0000 24320.1043 -36981.9208 309.0630 -61302.0251 -36808.8842 310.3881 51.6612 77.8733 350667.4312 11.0385 9.7270 LDB: ============= START OF LOAD BALANCING ============== 51735.3 LDB: ============== END OF LOAD BALANCING =============== 51735.3 LDB: =============== DONE WITH MIGRATION ================ 51735.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51735.7 LDB: Largest compute 98 load 0.045835 is 13.9% of average load 0.328941 LDB: Average compute 0.012430 is 3.8% of average load 0.328941 LDB: TIME 51735.7 LOAD: AVG 0.328941 MAX 0.355145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51735.7 LOAD: AVG 0.328941 MAX 0.355145 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51735.7 LOAD: AVG 0.328941 MAX 0.348263 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51735.7 LDB: =============== DONE WITH MIGRATION ================ 51735.7 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 423.408 -88.7421 -350.855 -88.7421 172.812 -24.4532 -350.855 -24.4532 166.088 GPRESSURE: 44035000 587.37 -132.598 -635.24 171.847 102.834 -12.1968 -322.264 -5.97936 143.812 PRESSAVG: 44035000 -19.3967 35.8727 15.6138 35.8727 82.4649 8.88883 15.6138 8.88883 5.51708 GPRESSAVG: 44035000 -20.1341 33.1475 15.1962 36.78 81.1086 7.86774 15.6116 9.67709 5.72249 TIMING: 44035000 CPU: 51738, 0.00981729/step Wall: 51738, 0.00981729/step, 16.2667 hours remaining, 3945.199219 MB of memory 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 1948.1560 10345.9405 6939.3761 91.3402 -81289.2368 796.3463 0.0000 0.0000 24382.4938 -36785.5838 309.8559 -61168.0777 -36606.6034 310.3868 254.1029 278.0050 350819.4818 22.8617 22.2323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44035000 PRESSURE: 44035500 553.324 -339.329 -557.61 -339.329 -25.0786 -576.799 -557.61 -576.799 541.6 GPRESSURE: 44035500 651.564 -359.773 -547.148 -337.794 107.059 -357.735 -333.189 -446.642 487.726 PRESSAVG: 44035500 17.933 9.48002 14.4992 9.48002 -29.5549 -55.3631 14.4992 -55.3631 -12.9835 GPRESSAVG: 44035500 17.2604 11.8176 13.88 10.4146 -28.3572 -57.1173 16.8997 -55.5935 -12.4926 TIMING: 44035500 CPU: 51742.9, 0.00976854/step Wall: 51742.9, 0.00976854/step, 16.1846 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44035500 1941.9081 10349.0047 6958.9847 75.8911 -81498.2765 851.4457 0.0000 0.0000 24262.2670 -37058.7751 308.3280 -61321.0422 -36882.4213 310.0690 356.6153 415.4497 351381.1823 -8.2018 -7.8631 PRESSURE: 44036000 248.805 -179.182 158.292 -179.182 -62.5165 -136.9 158.292 -136.9 -21.2955 GPRESSURE: 44036000 215.78 -210.291 177.195 -198.645 143.893 -256.414 172.998 -127.412 -153.988 PRESSAVG: 44036000 62.2008 15.6528 21.6789 15.6528 -43.6824 -31.8455 21.6789 -31.8455 22.2964 GPRESSAVG: 44036000 60.5699 14.5216 21.6824 14.1142 -45.564 -31.6969 21.8747 -31.1783 20.6334 TIMING: 44036000 CPU: 51747.7, 0.00972869/step Wall: 51747.7, 0.00972869/step, 16.1172 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44036000 1951.2679 10346.9891 6880.9242 83.9015 -81530.5954 776.6462 0.0000 0.0000 24301.5035 -37189.3631 308.8267 -61490.8666 -37018.9312 309.4848 54.9978 68.5617 351530.8186 13.6049 11.8798 LDB: ============= START OF LOAD BALANCING ============== 51750.9 LDB: ============== END OF LOAD BALANCING =============== 51750.9 LDB: =============== DONE WITH MIGRATION ================ 51750.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51751.3 LDB: Largest compute 98 load 0.042152 is 12.8% of average load 0.329379 LDB: Average compute 0.012448 is 3.8% of average load 0.329379 LDB: TIME 51751.3 LOAD: AVG 0.329379 MAX 0.355816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51751.3 LOAD: AVG 0.329379 MAX 0.355816 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51751.3 LOAD: AVG 0.329379 MAX 0.348783 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51751.3 LDB: =============== DONE WITH MIGRATION ================ 51751.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44036500 7.41664 166.501 -259.854 166.501 -156.868 125.231 -259.854 125.231 -125.865 GPRESSURE: 44036500 119.567 173.725 -85.9797 197.923 -305.001 9.36954 -104.601 312.858 -40.8418 PRESSAVG: 44036500 -14.4573 -47.876 45.8269 -47.876 30.6748 15.6256 45.8269 15.6256 1.32177 GPRESSAVG: 44036500 -15.1211 -47.7593 47.1786 -47.372 27.944 16.6967 45.233 16.5412 2.37809 TIMING: 44036500 CPU: 51752.6, 0.00965655/step Wall: 51752.6, 0.00965655/step, 15.9963 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44036500 1889.8623 10469.5935 6883.4859 93.2569 -81486.6697 662.2188 0.0000 0.0000 24362.2632 -37125.9891 309.5988 -61488.2523 -36946.6129 309.2257 -91.7722 -75.4252 350855.1378 5.8464 5.0670 PRESSURE: 44037000 -265.247 -221.037 -110.265 -221.037 -594.074 -341.919 -110.265 -341.919 -562.324 GPRESSURE: 44037000 -193.994 -112.687 -198.291 -292.387 -618.811 -231.465 -132.816 -324.229 -495.526 PRESSAVG: 44037000 67.1548 17.5694 4.93887 17.5694 2.30298 4.58607 4.93887 4.58607 5.87834 GPRESSAVG: 44037000 69.7307 20.7114 3.69737 17.9284 4.84565 7.16477 4.98818 3.06373 5.30512 TIMING: 44037000 CPU: 51757.4, 0.00966552/step Wall: 51757.4, 0.00966552/step, 16.0099 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44037000 1897.1475 10420.1604 6904.3002 86.1495 -81421.1773 532.9994 0.0000 0.0000 24225.5389 -37354.8813 307.8613 -61580.4202 -37182.6439 309.5790 -473.8817 -436.1104 351533.8885 25.1120 26.6272 PRESSURE: 44037500 -321.504 150.919 225.605 150.919 -305.771 -239.353 225.605 -239.353 766.163 GPRESSURE: 44037500 -260.513 73.1153 268.121 203.239 -222.95 -186.053 428.316 -288.76 711.55 PRESSAVG: 44037500 0.473362 -2.26748 -12.8064 -2.26748 6.07532 8.93029 -12.8064 8.93029 -0.849246 GPRESSAVG: 44037500 0.651009 -2.56219 -13.2652 -2.09522 6.03545 7.98351 -10.2448 9.09732 0.942159 TIMING: 44037500 CPU: 51762.3, 0.00974951/step Wall: 51762.3, 0.00974951/step, 16.1476 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44037500 1863.8161 10294.3703 6905.2842 85.7639 -81753.2267 915.3858 0.0000 0.0000 24463.4066 -37225.2000 310.8842 -61688.6066 -37051.5860 308.1311 46.2962 76.0290 352451.0746 1.8998 2.5429 LDB: ============= START OF LOAD BALANCING ============== 51766.4 LDB: ============== END OF LOAD BALANCING =============== 51766.4 LDB: =============== DONE WITH MIGRATION ================ 51766.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51766.7 LDB: Largest compute 2463 load 0.042478 is 12.9% of average load 0.329014 LDB: Average compute 0.012396 is 3.8% of average load 0.329014 LDB: TIME 51766.7 LOAD: AVG 0.329014 MAX 0.355732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51766.7 LOAD: AVG 0.329014 MAX 0.355732 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51766.7 LOAD: AVG 0.329014 MAX 0.348179 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51766.8 LDB: =============== DONE WITH MIGRATION ================ 51766.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44038000 -350.83 -265.182 257.759 -265.182 -657.565 -332.018 257.759 -332.018 -327.901 GPRESSURE: 44038000 -333.394 -250.343 159.281 -268.725 -538.938 -253.401 205.731 -382.139 -454.927 PRESSAVG: 44038000 -34.415 17.4353 -9.45718 17.4353 4.18201 -34.6486 -9.45718 -34.6486 18.39 GPRESSAVG: 44038000 -33.4899 18.946 -7.59485 16.2425 3.79908 -33.7974 -8.32232 -35.0504 18.1662 TIMING: 44038000 CPU: 51767.1, 0.00962364/step Wall: 51767.1, 0.00962364/step, 15.9378 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44038000 1973.5902 10404.7347 6920.2381 89.2261 -81694.3599 744.8323 0.0000 0.0000 24185.5380 -37376.2005 307.3530 -61561.7384 -37199.5851 309.0047 -445.4318 -442.4196 352290.0519 -3.9477 -3.8416 PRESSURE: 44038500 298.923 -431.306 -255.861 -431.306 277.811 -9.62779 -255.861 -9.62779 -96.2978 GPRESSURE: 44038500 389.554 -414.254 -258.193 -527.513 212.808 -1.60108 -96.4382 -191.343 -25.7968 PRESSAVG: 44038500 3.64362 -70.8914 43.8803 -70.8914 -14.6762 27.2371 43.8803 27.2371 -15.9503 GPRESSAVG: 44038500 4.91909 -71.5894 44.2232 -69.7728 -15.8863 25.2308 43.3831 30.3403 -14.6782 TIMING: 44038500 CPU: 51771.9, 0.00963263/step Wall: 51771.9, 0.00963263/step, 15.9514 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44038500 1934.6072 10467.7104 6905.8349 97.1243 -81806.6842 832.1604 0.0000 0.0000 24467.7707 -37101.4763 310.9396 -61569.2470 -36929.9194 308.8931 160.1453 192.1882 351669.2439 -8.9943 -8.5485 PRESSURE: 44039000 -284.667 199.87 158.265 199.87 -353.408 184.42 158.265 184.42 308.724 GPRESSURE: 44039000 -269.842 229.813 -6.50562 67.1071 -213.603 78.5734 87.6772 291.665 268.924 PRESSAVG: 44039000 19.3997 -20.3287 -0.767333 -20.3287 26.2335 4.77634 -0.767333 4.77634 -4.88657 GPRESSAVG: 44039000 17.8572 -20.5507 -0.860459 -21.9957 26.2305 4.8257 -1.10825 2.0673 -3.33683 TIMING: 44039000 CPU: 51776.7, 0.0097064/step Wall: 51776.7, 0.0097064/step, 16.0722 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44039000 1895.1692 10302.7375 6867.1939 90.8428 -81303.1388 534.8520 0.0000 0.0000 24391.6746 -37220.6688 309.9726 -61612.3434 -37036.9128 309.3293 -109.7837 -71.5072 350036.2703 13.5822 13.5836 LDB: ============= START OF LOAD BALANCING ============== 51781.8 LDB: ============== END OF LOAD BALANCING =============== 51781.8 LDB: =============== DONE WITH MIGRATION ================ 51781.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51782.2 LDB: Largest compute 2464 load 0.045586 is 13.9% of average load 0.328481 LDB: Average compute 0.012447 is 3.8% of average load 0.328481 LDB: TIME 51782.2 LOAD: AVG 0.328481 MAX 0.352056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51782.2 LOAD: AVG 0.328481 MAX 0.352056 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51782.2 LOAD: AVG 0.328481 MAX 0.347964 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51782.2 LDB: =============== DONE WITH MIGRATION ================ 51782.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44039500 -310.036 57.2571 -64.1159 57.2571 17.4598 303.396 -64.1159 303.396 211.756 GPRESSURE: 44039500 -294.996 -25.684 -141.145 237.255 60.3256 267.28 -57.2131 258.758 218.802 PRESSAVG: 44039500 -21.2585 11.2748 -11.5078 11.2748 73.785 8.34556 -11.5078 8.34556 -29.8678 GPRESSAVG: 44039500 -19.6134 12.5326 -12.7228 9.70995 72.6664 7.53306 -13.8736 7.90355 -31.1983 TIMING: 44039500 CPU: 51781.6, 0.00968612/step Wall: 51781.6, 0.00968612/step, 16.0373 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44039500 1920.6652 10464.2637 6965.6972 92.5551 -81737.1892 692.4347 0.0000 0.0000 24514.2665 -37087.3069 311.5305 -61601.5734 -36905.6702 309.7769 -26.9400 -5.2895 351149.0721 7.5529 7.2849 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 -435.097 -185.939 -72.6223 -185.939 -171.764 234.126 -72.6223 234.126 -453.737 GPRESSURE: 44040000 -412.589 -193.183 -52.8459 -194.514 -79.7388 276.616 -126.406 262.852 -442.226 PRESSAVG: 44040000 -5.95751 -111.356 -43.2266 -111.356 -8.53093 29.2615 -43.2266 29.2615 -4.2551 GPRESSAVG: 44040000 -7.06747 -112.83 -42.7713 -109.237 -7.91754 29.4769 -41.2283 28.727 -3.6687 TIMING: 44040000 CPU: 51786.4, 0.00970908/step Wall: 51786.4, 0.00970908/step, 16.0739 hours remaining, 3945.199219 MB of memory 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 1925.2332 10433.8601 6903.4445 82.2974 -81359.7680 488.6245 0.0000 0.0000 24341.0037 -37185.3046 309.3286 -61526.3082 -37009.0980 309.9017 -353.5329 -311.5179 350968.3797 -6.2478 -6.2179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44040000 PRESSURE: 44040500 -75.8207 -293.859 80.2094 -293.859 -645.533 -143.98 80.2094 -143.98 -331.896 GPRESSURE: 44040500 -145.094 -333.336 197.848 -282.803 -515.527 -79.6178 35.6809 -346.024 -306.168 PRESSAVG: 44040500 -58.4582 -42.8844 50.2467 -42.8844 25.4451 10.5273 50.2467 10.5273 16.0211 GPRESSAVG: 44040500 -58.07 -40.8719 52.2836 -45.0279 25.6883 10.5257 47.5187 11.4701 16.6575 TIMING: 44040500 CPU: 51791.3, 0.00963731/step Wall: 51791.3, 0.00963731/step, 15.9538 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44040500 1944.4862 10395.2068 6892.3024 91.9174 -81514.2353 590.7899 0.0000 0.0000 24454.3930 -37145.1394 310.7696 -61599.5325 -36973.7498 309.8524 -351.0835 -322.2634 349371.8489 -5.6640 -5.2414 LDB: ============= START OF LOAD BALANCING ============== 51797.3 LDB: ============== END OF LOAD BALANCING =============== 51797.3 LDB: =============== DONE WITH MIGRATION ================ 51797.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51797.7 LDB: Largest compute 2514 load 0.041793 is 12.7% of average load 0.328286 LDB: Average compute 0.012399 is 3.8% of average load 0.328286 LDB: TIME 51797.7 LOAD: AVG 0.328286 MAX 0.358071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51797.7 LOAD: AVG 0.328286 MAX 0.358071 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51797.7 LOAD: AVG 0.328286 MAX 0.347768 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51797.7 LDB: =============== DONE WITH MIGRATION ================ 51797.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44041000 45.0712 48.3156 532.402 48.3156 210.551 -10.7908 532.402 -10.7908 334.962 GPRESSURE: 44041000 -14.4786 -264.409 378.249 145.678 209.923 380.675 407.782 146.407 514.205 PRESSAVG: 44041000 -33.0368 -27.3023 -21.9282 -27.3023 37.4387 54.4274 -21.9282 54.4274 4.77886 GPRESSAVG: 44041000 -31.2561 -27.0078 -20.556 -27.1772 35.5514 56.4883 -21.8275 53.1011 5.49835 TIMING: 44041000 CPU: 51796.1, 0.00967344/step Wall: 51796.1, 0.00967344/step, 16.0122 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44041000 1859.0988 10398.0636 6880.6891 96.1597 -81298.4023 656.9088 0.0000 0.0000 24682.2386 -36725.2438 313.6651 -61407.4824 -36549.2767 310.6632 196.8614 236.5496 352164.0350 3.0603 3.2646 PRESSURE: 44041500 -509.244 97.48 -66.1571 97.48 -90.9374 29.5503 -66.1571 29.5503 -190.673 GPRESSURE: 44041500 -376.384 118.066 -82.0717 -50.8541 -97.7999 -20.4053 2.52581 119.786 -325.31 PRESSAVG: 44041500 -22.3885 -36.5981 44.12 -36.5981 -15.8126 73.012 44.12 73.012 15.8485 GPRESSAVG: 44041500 -24.8195 -35.5677 46.4369 -35.8472 -15.8277 73.2184 45.9598 73.7856 14.1738 TIMING: 44041500 CPU: 51800.9, 0.00963459/step Wall: 51800.9, 0.00963459/step, 15.9466 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44041500 1936.0216 10412.5476 6867.0893 74.7603 -81140.5453 523.4643 0.0000 0.0000 24471.6821 -36854.9801 310.9893 -61326.6622 -36668.3426 310.9002 -263.6181 -266.4978 350016.3054 -7.4509 -8.8245 PRESSURE: 44042000 -402.726 -237.364 -18.2235 -237.364 -359.881 -308.484 -18.2235 -308.484 -29.7228 GPRESSURE: 44042000 -406.526 -235.426 -49.7221 -366.557 -259.214 -230.4 -36.41 -275.531 -72.7959 PRESSAVG: 44042000 22.077 -52.3281 -18.7271 -52.3281 53.3825 -19.1328 -18.7271 -19.1328 25.0349 GPRESSAVG: 44042000 21.9734 -52.5195 -18.749 -50.8897 54.1593 -20.1453 -20.4657 -18.0801 24.1613 TIMING: 44042000 CPU: 51805.7, 0.00961639/step Wall: 51805.7, 0.00961639/step, 15.9151 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44042000 1914.1358 10373.2955 6902.7937 94.2037 -81620.5692 734.8123 0.0000 0.0000 24413.8334 -37187.4946 310.2542 -61601.3281 -37018.7638 310.5247 -264.1099 -246.1784 350800.3267 33.4981 33.4314 PRESSURE: 44042500 -25.3439 -160.308 90.4663 -160.308 -270.865 221.188 90.4663 221.188 -276.872 GPRESSURE: 44042500 -93.2325 -137.724 55.3291 -84.5994 -158.445 118.848 88.5207 348.643 -268.304 PRESSAVG: 44042500 10.3847 -20.6627 57.9337 -20.6627 -46.6931 34.634 57.9337 34.634 -6.15578 GPRESSAVG: 44042500 11.2644 -20.0738 57.9235 -19.1238 -46.4056 34.5321 60.2539 31.8065 -5.77123 TIMING: 44042500 CPU: 51810.6, 0.00966589/step Wall: 51810.6, 0.00966589/step, 15.9957 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44042500 1901.8201 10458.3831 6911.8934 88.2070 -81578.3136 783.0491 0.0000 0.0000 24242.7130 -37192.2480 308.0796 -61434.9609 -37019.2334 309.0179 -191.0270 -173.3272 350467.9154 -14.1547 -13.6375 LDB: ============= START OF LOAD BALANCING ============== 51812.7 LDB: ============== END OF LOAD BALANCING =============== 51812.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51812.7 LDB: ============= START OF LOAD BALANCING ============== 51813.1 LDB: Largest compute 2570 load 0.041337 is 12.5% of average load 0.331095 LDB: Average compute 0.012461 is 3.8% of average load 0.331095 LDB: TIME 51813.1 LOAD: AVG 0.331095 MAX 0.359771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51813.1 LOAD: AVG 0.331095 MAX 0.359771 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51813.1 LOAD: AVG 0.331095 MAX 0.349485 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51813.1 LDB: =============== DONE WITH MIGRATION ================ 51813.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44043000 -260.012 -18.0605 382.477 -18.0605 -301.681 -446.924 382.477 -446.924 139.003 GPRESSURE: 44043000 -157.609 -224.258 443.347 -33.6408 -355.949 -337.674 331.701 -410.367 89.8075 PRESSAVG: 44043000 45.5019 -2.20174 8.72624 -2.20174 -28.132 -9.41289 8.72624 -9.41289 14.8545 GPRESSAVG: 44043000 45.7573 -3.9136 9.21866 -2.63579 -29.8778 -8.02994 8.04733 -9.54203 16.2836 TIMING: 44043000 CPU: 51815.4, 0.00967959/step Wall: 51815.4, 0.00967959/step, 16.017 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44043000 1921.6788 10532.1698 6884.2270 84.8074 -81390.8372 545.0445 0.0000 0.0000 24187.8157 -37235.0940 307.3819 -61422.9097 -37057.3885 309.4940 -140.8966 -141.2503 349388.6275 10.7415 10.7210 PRESSURE: 44043500 -482.97 172.315 -406.565 172.315 -493.546 -23.5178 -406.565 -23.5178 -289.786 GPRESSURE: 44043500 -331.542 56.4129 -335.839 179.018 -391.262 41.2184 -220.14 28.4806 -450.271 PRESSAVG: 44043500 -0.0911295 -28.4533 -18.7052 -28.4533 34.0877 9.51791 -18.7052 9.51791 -8.26429 GPRESSAVG: 44043500 -0.477431 -30.2976 -18.815 -30.0107 36.3476 11.1225 -20.0808 10.2194 -8.47091 TIMING: 44043500 CPU: 51820.2, 0.00964437/step Wall: 51820.2, 0.00964437/step, 15.9574 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44043500 1931.1229 10449.7648 6879.0835 87.5394 -81233.4125 508.1026 0.0000 0.0000 24048.1795 -37329.6198 305.6074 -61377.7993 -37158.7832 309.0323 -422.1005 -391.0250 350641.2154 8.5774 9.1331 PRESSURE: 44044000 -97.0792 269.434 -51.0073 269.434 416.122 81.953 -51.0073 81.953 -396.009 GPRESSURE: 44044000 -92.751 294.953 -97.12 233.212 434.332 -38.3969 43.4902 47.8752 -372.877 PRESSAVG: 44044000 -44.2638 5.09544 8.95171 5.09544 8.29339 0.200568 8.95171 0.200568 -10.7751 GPRESSAVG: 44044000 -44.5258 4.25962 8.97236 5.67885 8.46094 -1.2805 9.12147 0.738492 -11.1504 TIMING: 44044000 CPU: 51825, 0.00964739/step Wall: 51825, 0.00964739/step, 15.9611 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44044000 1929.3747 10438.7658 6886.9879 80.9205 -81739.9442 744.0603 0.0000 0.0000 24449.0280 -37210.8067 310.7014 -61659.8348 -37033.6499 309.7229 -25.6554 -10.4319 349997.5610 -15.5818 -15.7384 LDB: ============= START OF LOAD BALANCING ============== 51828.2 LDB: ============== END OF LOAD BALANCING =============== 51828.2 LDB: =============== DONE WITH MIGRATION ================ 51828.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51828.6 LDB: Largest compute 2464 load 0.045121 is 13.7% of average load 0.329754 LDB: Average compute 0.012446 is 3.8% of average load 0.329754 LDB: TIME 51828.6 LOAD: AVG 0.329754 MAX 0.355471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51828.6 LOAD: AVG 0.329754 MAX 0.355471 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51828.6 LOAD: AVG 0.329754 MAX 0.348486 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51828.6 LDB: =============== DONE WITH MIGRATION ================ 51828.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44044500 -100.537 1.74547 207.921 1.74547 10.6233 269.112 207.921 269.112 -943.653 GPRESSURE: 44044500 -150.895 -72.7914 173.556 174.203 -22.2672 134.527 56.4735 219.071 -741.031 PRESSAVG: 44044500 -33.1649 27.3008 -34.2196 27.3008 63.5827 25.5259 -34.2196 25.5259 -15.506 GPRESSAVG: 44044500 -33.1854 27.611 -33.6611 26.8505 64.301 25.7897 -32.9937 24.2939 -15.3928 TIMING: 44044500 CPU: 51829.9, 0.00968336/step Wall: 51829.9, 0.00968336/step, 16.0192 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44044500 1888.4626 10474.3137 6868.3276 88.6471 -81254.7240 415.2268 0.0000 0.0000 24289.0231 -37230.7232 308.6681 -61519.7462 -37053.8192 309.0226 -344.5223 -304.7311 350827.1565 4.9706 5.2410 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 126.048 350.378 -171.746 350.378 -320.21 136.526 -171.746 136.526 -147.354 GPRESSURE: 44045000 228.153 209.412 -244.522 212.779 -387.124 311.553 -223.41 119.594 -118.39 PRESSAVG: 44045000 -81.1686 -23.6053 6.50305 -23.6053 30.5824 55.1645 6.50305 55.1645 -38.1653 GPRESSAVG: 44045000 -80.6377 -22.9286 5.56221 -23.5653 30.5794 55.7515 8.30292 56.8881 -38.4573 TIMING: 44045000 CPU: 51834.8, 0.00977445/step Wall: 51834.8, 0.00977445/step, 16.1686 hours remaining, 3945.199219 MB of memory 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 1912.4736 10417.5650 6865.6139 96.6612 -81370.4423 601.9441 0.0000 0.0000 24521.6356 -36954.5490 311.6241 -61476.1846 -36776.7951 309.3817 -113.8386 -92.4538 349660.4029 -29.5838 -29.5052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44045000 PRESSURE: 44045500 -441.377 -105.147 -64.5387 -105.147 -275.262 -164.725 -64.5387 -164.725 340.984 GPRESSURE: 44045500 -347.324 -73.5639 -74.7287 -237.797 -257.018 -91.7531 -67.5255 -91.452 237.598 PRESSAVG: 44045500 77.4561 28.2327 -1.13261 28.2327 -54.2099 64.5211 -1.13261 64.5211 13.6933 GPRESSAVG: 44045500 76.427 25.6554 -1.44411 29.9578 -53.8797 64.6598 -2.42795 65.1375 13.7547 TIMING: 44045500 CPU: 51839.6, 0.0096445/step Wall: 51839.6, 0.0096445/step, 15.9523 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44045500 1960.1022 10421.1966 6813.5979 85.7515 -81118.3432 647.5572 0.0000 0.0000 24445.8595 -36744.2783 310.6612 -61190.1378 -36572.7678 311.0623 -125.2187 -122.2481 349229.9424 12.3132 12.1007 LDB: ============= START OF LOAD BALANCING ============== 51843.7 LDB: ============== END OF LOAD BALANCING =============== 51843.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51843.7 LDB: ============= START OF LOAD BALANCING ============== 51844.1 LDB: Largest compute 2464 load 0.045647 is 13.8% of average load 0.330567 LDB: Average compute 0.012496 is 3.8% of average load 0.330567 LDB: TIME 51844.1 LOAD: AVG 0.330567 MAX 0.352211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51844.1 LOAD: AVG 0.330567 MAX 0.352211 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51844.1 LOAD: AVG 0.330567 MAX 0.350015 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51844.1 LDB: =============== DONE WITH MIGRATION ================ 51844.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44046000 -141.673 390.588 -144.95 390.588 84.6389 -339.231 -144.95 -339.231 652.868 GPRESSURE: 44046000 -29.0518 367.056 -269.682 491.49 55.5064 -282.067 217.212 -300.077 598.973 PRESSAVG: 44046000 28.4519 6.9954 14.4967 6.9954 -20.9969 -11.008 14.4967 -11.008 16.1214 GPRESSAVG: 44046000 28.8432 7.47713 14.1028 7.53293 -21.5971 -8.7164 15.2648 -12.6753 15.0636 TIMING: 44046000 CPU: 51844.4, 0.00961994/step Wall: 51844.4, 0.00961994/step, 15.9103 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44046000 1969.1573 10489.0859 6838.8901 92.0617 -81327.4537 599.7779 0.0000 0.0000 24372.4193 -36966.0614 309.7279 -61338.4807 -36788.6951 311.1761 198.6114 208.4758 349371.5074 7.8588 7.4366 PRESSURE: 44046500 -335.075 -425.835 -400.238 -425.835 425.734 -59.3805 -400.238 -59.3805 235.554 GPRESSURE: 44046500 -258.399 -345.878 -283.379 -391.501 322.658 5.19615 -299.753 -91.7991 349.688 PRESSAVG: 44046500 -22.891 -42.578 -30.7944 -42.578 11.2936 41.4531 -30.7944 41.4531 7.33044 GPRESSAVG: 44046500 -20.7613 -42.576 -34.9962 -44.4753 11.2117 41.8507 -31.1504 43.4704 7.36837 TIMING: 44046500 CPU: 51849.2, 0.00960464/step Wall: 51849.2, 0.00960464/step, 15.8837 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44046500 1880.3340 10572.9045 6843.6787 91.9367 -81231.9414 725.2381 0.0000 0.0000 24373.3151 -36744.5343 309.7393 -61117.8495 -36567.3280 311.5271 108.7375 137.9825 351661.4754 -1.4223 -0.7271 PRESSURE: 44047000 -351.45 -148.625 214.122 -148.625 73.9417 -66.8365 214.122 -66.8365 99.8611 GPRESSURE: 44047000 -195.185 -29.9074 239.831 -161.241 117.673 -147.21 88.8793 166.719 -16.2948 PRESSAVG: 44047000 10.7047 -22.9779 23.1908 -22.9779 38.5579 39.1975 23.1908 39.1975 3.22472 GPRESSAVG: 44047000 11.864 -23.4343 26.361 -23.3847 37.971 39.2389 22.0442 40.3071 2.8091 TIMING: 44047000 CPU: 51854, 0.00965471/step Wall: 51854, 0.00965471/step, 15.9651 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44047000 1931.4582 10488.7190 6832.0691 89.7022 -81542.9950 645.1125 0.0000 0.0000 24409.7014 -37146.2324 310.2017 -61555.9338 -36964.3408 311.1447 -59.2158 -31.2689 350652.4764 17.4958 17.5480 LDB: ============= START OF LOAD BALANCING ============== 51859.1 LDB: ============== END OF LOAD BALANCING =============== 51859.1 LDB: =============== DONE WITH MIGRATION ================ 51859.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51859.5 LDB: Largest compute 2464 load 0.045444 is 13.8% of average load 0.330369 LDB: Average compute 0.012487 is 3.8% of average load 0.330369 LDB: TIME 51859.5 LOAD: AVG 0.330369 MAX 0.357805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51859.5 LOAD: AVG 0.330369 MAX 0.357805 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51859.5 LOAD: AVG 0.330369 MAX 0.349728 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51859.5 LDB: =============== DONE WITH MIGRATION ================ 51859.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44047500 99.8964 -222.799 -206.922 -222.799 -789.044 -54.2566 -206.922 -54.2566 66.8372 GPRESSURE: 44047500 103.566 -160.782 -62.7331 -324.205 -741.861 -103.334 -30.8581 -75.9031 71.577 PRESSAVG: 44047500 -49.4036 30.456 34.2798 30.456 -2.16062 23.6192 34.2798 23.6192 20.324 GPRESSAVG: 44047500 -49.8326 31.0093 33.9009 28.9068 -2.18526 23.7776 33.2741 22.3567 19.7493 TIMING: 44047500 CPU: 51858.9, 0.00968007/step Wall: 51858.9, 0.00968007/step, 16.0057 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44047500 1860.2936 10487.0755 6815.3507 83.0027 -81623.6577 731.3588 0.0000 0.0000 24458.0406 -37188.5358 310.8160 -61646.5764 -37017.0763 310.7043 -207.4369 -188.9061 351914.6875 -10.4134 -10.7562 PRESSURE: 44048000 -239.51 180.236 -63.7645 180.236 -217.692 -13.7137 -63.7645 -13.7137 -116.729 GPRESSURE: 44048000 -156.182 191.366 -88.5857 58.18 -254.939 11.3983 78.0933 183.554 -142.565 PRESSAVG: 44048000 21.7289 26.1492 49.6309 26.1492 -27.8543 50.1803 49.6309 50.1803 -0.1228 GPRESSAVG: 44048000 22.2164 26.4007 49.1716 26.6944 -29.698 51.242 51.8336 49.8387 0.211392 TIMING: 44048000 CPU: 51863.7, 0.00969389/step Wall: 51863.7, 0.00969389/step, 16.0272 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44048000 1950.1019 10556.5313 6858.1849 98.5893 -81270.7276 539.4915 0.0000 0.0000 24299.5827 -36968.2459 308.8023 -61267.8286 -36790.9449 310.3691 -191.3104 -184.5622 351239.8379 -2.0828 -2.4234 PRESSURE: 44048500 63.308 11.238 -61.771 11.238 -196.533 -131.987 -61.771 -131.987 158.393 GPRESSURE: 44048500 -97.4737 94.1588 16.9984 -14.7112 -37.7596 -20.0675 36.9256 -100.344 172.364 PRESSAVG: 44048500 20.7025 -12.0284 -20.3369 -12.0284 -14.3725 -1.54502 -20.3369 -1.54502 9.77274 GPRESSAVG: 44048500 19.4424 -12.879 -22.2934 -12.4628 -14.3394 -3.3571 -20.4223 -1.93603 7.97029 TIMING: 44048500 CPU: 51868.6, 0.00976564/step Wall: 51868.6, 0.00976564/step, 16.1445 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44048500 1888.0895 10468.8190 6827.3605 80.8768 -81412.0165 585.1388 0.0000 0.0000 24558.8910 -37002.8408 312.0976 -61561.7318 -36826.4255 310.9212 8.3896 12.3770 350184.4872 5.3676 4.3578 LDB: ============= START OF LOAD BALANCING ============== 51874.6 LDB: ============== END OF LOAD BALANCING =============== 51874.6 LDB: =============== DONE WITH MIGRATION ================ 51874.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51875 LDB: Largest compute 2464 load 0.046165 is 14.0% of average load 0.329665 LDB: Average compute 0.012457 is 3.8% of average load 0.329665 LDB: TIME 51875 LOAD: AVG 0.329665 MAX 0.347383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51875 LOAD: AVG 0.329665 MAX 0.347383 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51875 LOAD: AVG 0.329665 MAX 0.347383 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51875 LDB: =============== DONE WITH MIGRATION ================ 51875 Info: useSync: 1 useProxySync: 0 PRESSURE: 44049000 11.1149 -112.313 207.234 -112.313 46.9868 330.934 207.234 330.934 -74.6518 GPRESSURE: 44049000 280.098 -85.705 273.726 -215.427 -99.0263 436.761 270.736 122.658 -118.795 PRESSAVG: 44049000 31.1477 -23.201 -74.8247 -23.201 -1.63526 -16.4801 -74.8247 -16.4801 -23.4665 GPRESSAVG: 44049000 31.0685 -24.6815 -74.3633 -24.3512 -2.56152 -15.852 -73.7129 -17.1734 -22.6892 TIMING: 44049000 CPU: 51873.4, 0.00963156/step Wall: 51873.4, 0.00963156/step, 15.9215 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44049000 1964.7410 10459.4437 6851.0946 98.3308 -81565.2559 663.4096 0.0000 0.0000 24468.5399 -37059.6964 310.9494 -61528.2363 -36883.2166 310.8335 -5.5167 20.7590 350356.0826 2.0153 1.9393 PRESSURE: 44049500 851.938 126.631 40.2324 126.631 259.9 8.16596 40.2324 8.16596 -47.83 GPRESSURE: 44049500 825.683 181.258 119.871 277.224 290.124 24.6442 153.743 50.4246 -9.48289 PRESSAVG: 44049500 38.9907 -16.9357 -25.4654 -16.9357 -37.3494 92.1774 -25.4654 92.1774 -6.20623 GPRESSAVG: 44049500 39.1795 -14.3195 -23.8061 -13.3225 -36.2609 90.1169 -25.848 94.6186 -6.15949 TIMING: 44049500 CPU: 51878.2, 0.00965856/step Wall: 51878.2, 0.00965856/step, 15.9648 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44049500 1921.2867 10435.3646 6818.0069 96.8339 -81526.2337 779.0045 0.0000 0.0000 24362.1231 -37113.6140 309.5970 -61475.7370 -36934.8399 311.2736 354.6694 368.7745 350001.3053 -1.5216 -1.0803 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 37.8266 -175.327 -115.109 -175.327 -134.987 -6.61976 -115.109 -6.61976 -587.893 GPRESSURE: 44050000 -17.7415 -215.711 -26.5859 33.2764 -116.744 -66.3992 69.8736 52.1483 -376.019 PRESSAVG: 44050000 -28.386 5.52179 31.9126 5.52179 62.8233 -12.6042 31.9126 -12.6042 -2.8566 GPRESSAVG: 44050000 -26.3196 6.02867 32.0287 5.01189 63.086 -11.0744 33.5018 -13.2721 -1.38672 TIMING: 44050000 CPU: 51883.2, 0.00982276/step Wall: 51883.2, 0.00982276/step, 16.2348 hours remaining, 3945.199219 MB of memory 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 1917.9127 10416.1898 6856.3936 93.0965 -81513.2608 608.5050 0.0000 0.0000 24249.2166 -37371.9466 308.1622 -61621.1632 -37192.3372 308.9467 -228.3511 -170.1683 349902.2413 10.5269 11.7932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44050000 PRESSURE: 44050500 -412.556 218.963 84.9444 218.963 -82.0343 -25.9994 84.9444 -25.9994 -87.9002 GPRESSURE: 44050500 -366.245 31.1903 113.359 406.532 -151.362 -28.0078 63.6599 -7.38689 -46.3294 PRESSAVG: 44050500 1.39799 -9.5835 19.2916 -9.5835 -59.8721 20.8591 19.2916 20.8591 -4.20243 GPRESSAVG: 44050500 2.54051 -9.66647 19.1393 -6.82454 -58.949 20.7317 20.1864 19.5607 -4.23152 TIMING: 44050500 CPU: 51888, 0.00974247/step Wall: 51888, 0.00974247/step, 16.1008 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44050500 1948.0148 10332.2457 6826.3646 97.6166 -81817.6691 814.6838 0.0000 0.0000 24331.8733 -37466.8703 309.2126 -61798.7436 -37293.1354 308.2314 -194.1635 -187.9789 350433.4529 -20.8922 -20.2133 LDB: ============= START OF LOAD BALANCING ============== 51890.2 LDB: ============== END OF LOAD BALANCING =============== 51890.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51890.2 LDB: ============= START OF LOAD BALANCING ============== 51890.6 LDB: Largest compute 2570 load 0.041483 is 12.6% of average load 0.330111 LDB: Average compute 0.012457 is 3.8% of average load 0.330111 LDB: TIME 51890.6 LOAD: AVG 0.330111 MAX 0.35454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51890.6 LOAD: AVG 0.330111 MAX 0.35454 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51890.6 LOAD: AVG 0.330111 MAX 0.348729 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51890.6 LDB: =============== DONE WITH MIGRATION ================ 51890.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44051000 -87.1105 41.6373 117.977 41.6373 363.254 43.6253 117.977 43.6253 -265.677 GPRESSURE: 44051000 0.303756 45.0081 187.975 136.673 265.095 -92.5424 157.161 174.941 -181.576 PRESSAVG: 44051000 -34.7892 55.4392 48.5568 55.4392 40.2846 57.2895 48.5568 57.2895 15.6292 GPRESSAVG: 44051000 -35.0724 55.0254 49.1693 53.5994 39.5446 57.4942 45.9566 55.6561 15.3141 TIMING: 44051000 CPU: 51892.8, 0.00963144/step Wall: 51892.8, 0.00963144/step, 15.916 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44051000 1877.9762 10544.3452 6797.1795 89.9973 -81602.5314 758.6370 0.0000 0.0000 24284.0699 -37250.3262 308.6051 -61534.3962 -37082.2642 308.6824 3.4888 27.9409 351888.4411 7.0415 6.5955 PRESSURE: 44051500 194.115 347.764 -84.9164 347.764 191.218 -142.577 -84.9164 -142.577 536.902 GPRESSURE: 44051500 186.611 269.769 -104.098 229.978 278.279 -210.485 46.9018 -20.0189 524.833 PRESSAVG: 44051500 -10.7118 23.9053 24.2428 23.9053 -9.23015 56.6342 24.2428 56.6342 -19.1968 GPRESSAVG: 44051500 -9.93283 23.3495 23.8896 24.592 -9.36506 56.3066 24.9801 56.7149 -20.1445 TIMING: 44051500 CPU: 51897.7, 0.00964048/step Wall: 51897.7, 0.00964048/step, 15.9296 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44051500 1816.7442 10463.8348 6798.3057 81.1424 -81457.3980 759.8124 0.0000 0.0000 24559.3201 -36978.2383 312.1030 -61537.5584 -36796.3888 309.8684 307.4118 329.9079 352414.3635 -13.0462 -13.1474 PRESSURE: 44052000 105.585 -153.918 235.476 -153.918 47.8749 202.88 235.476 202.88 -53.3825 GPRESSURE: 44052000 190.727 -223.533 266.123 -136.028 66.7434 174.213 114.645 69.6306 -86.1426 PRESSAVG: 44052000 -3.8841 -4.53325 -21.9623 -4.53325 24.0007 8.47146 -21.9623 8.47146 -2.76614 GPRESSAVG: 44052000 -2.99439 -3.20042 -22.2786 -5.4026 23.2264 8.54746 -23.5172 10.029 -2.87826 TIMING: 44052000 CPU: 51902.5, 0.00966356/step Wall: 51902.5, 0.00966356/step, 15.9663 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44052000 1865.8849 10590.1020 6827.8342 97.1751 -81001.6462 444.1651 0.0000 0.0000 24446.4513 -36730.0336 310.6687 -61176.4850 -36565.3061 312.2055 33.3590 57.1093 351251.1262 5.7835 5.7846 LDB: ============= START OF LOAD BALANCING ============== 51905.6 LDB: ============== END OF LOAD BALANCING =============== 51905.6 LDB: =============== DONE WITH MIGRATION ================ 51905.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51906 LDB: Largest compute 2515 load 0.042904 is 13.0% of average load 0.330658 LDB: Average compute 0.012459 is 3.8% of average load 0.330658 LDB: TIME 51906 LOAD: AVG 0.330658 MAX 0.353717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51906 LOAD: AVG 0.330658 MAX 0.353717 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51906 LOAD: AVG 0.330658 MAX 0.349784 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51906 LDB: =============== DONE WITH MIGRATION ================ 51906 Info: useSync: 1 useProxySync: 0 PRESSURE: 44052500 118.404 -187.085 -9.43292 -187.085 2.65987 -16.0385 -9.43292 -16.0385 199.634 GPRESSURE: 44052500 184.152 -169.661 -22.261 -70.243 21.8762 164.04 31.6636 -200.522 215.664 PRESSAVG: 44052500 -65.9755 8.85063 -25.4295 8.85063 20.9564 68.5961 -25.4295 68.5961 -1.63554 GPRESSAVG: 44052500 -65.1546 10.5037 -25.8015 10.3361 19.8531 68.8047 -25.608 70.7995 -1.8045 TIMING: 44052500 CPU: 51907.3, 0.00967575/step Wall: 51907.3, 0.00967575/step, 15.9852 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44052500 1920.0754 10532.8619 6889.2615 90.3866 -81652.8099 734.0352 0.0000 0.0000 24454.9005 -37031.2889 310.7761 -61486.1894 -36844.1455 311.2771 106.8993 140.5639 350916.1702 -15.5515 -15.7020 PRESSURE: 44053000 -483.102 246.22 33.1871 246.22 -226.53 -30.646 33.1871 -30.646 -706.199 GPRESSURE: 44053000 -406.403 283.914 -99.3991 332.737 -342.427 -11.0164 -158.489 -179.039 -657.749 PRESSAVG: 44053000 -20.9918 -10.3569 71.8399 -10.3569 21.1274 33.1475 71.8399 33.1475 -18.2203 GPRESSAVG: 44053000 -22.7891 -10.2744 70.8277 -10.7605 20.0331 34.2309 73.3734 33.0197 -17.474 TIMING: 44053000 CPU: 51912.2, 0.00965955/step Wall: 51912.2, 0.00965955/step, 15.957 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44053000 1981.5269 10424.5017 6888.6023 84.5028 -81266.6754 567.6621 0.0000 0.0000 24388.6522 -36931.2274 309.9342 -61319.8796 -36746.1172 310.0085 -471.9436 -468.8599 353080.9072 -6.0282 -6.7433 PRESSURE: 44053500 -156.15 114.62 -43.4915 114.62 -176.498 -165.859 -43.4915 -165.859 -143.885 GPRESSURE: 44053500 -208.016 62.4795 -26.1788 122.534 -74.0296 -167.789 -89.4214 -85.5566 -147.742 PRESSAVG: 44053500 -13.9283 0.219789 14.3408 0.219789 -10.6072 -29.6458 14.3408 -29.6458 -8.32599 GPRESSAVG: 44053500 -14.4224 -0.287351 14.2162 1.36957 -10.3865 -30.2334 12.7169 -28.2388 -10.2796 TIMING: 44053500 CPU: 51917, 0.00958972/step Wall: 51917, 0.00958972/step, 15.8403 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44053500 1920.4612 10369.0544 6875.5934 98.9718 -80995.4820 282.2916 0.0000 0.0000 24465.1794 -36983.9301 310.9067 -61449.1095 -36803.8519 310.5819 -158.8440 -143.2625 352287.1568 -10.9538 -11.6962 LDB: ============= START OF LOAD BALANCING ============== 51921.1 LDB: ============== END OF LOAD BALANCING =============== 51921.1 LDB: =============== DONE WITH MIGRATION ================ 51921.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51921.5 LDB: Largest compute 2463 load 0.044031 is 13.3% of average load 0.330079 LDB: Average compute 0.012473 is 3.8% of average load 0.330079 LDB: TIME 51921.5 LOAD: AVG 0.330079 MAX 0.357735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51921.5 LOAD: AVG 0.330079 MAX 0.357735 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51921.5 LOAD: AVG 0.330079 MAX 0.349703 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51921.5 LDB: =============== DONE WITH MIGRATION ================ 51921.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44054000 106.701 -32.6575 -449.146 -32.6575 637.652 -46.2822 -449.146 -46.2822 -354.114 GPRESSURE: 44054000 328.179 -6.27914 -507.445 -78.1975 601.343 -217.763 -281.972 79.4231 -429.43 PRESSAVG: 44054000 -20.8162 -20.1716 -22.8317 -20.1716 -13.8063 34.5099 -22.8317 34.5099 18.4423 GPRESSAVG: 44054000 -18.3698 -21.1836 -24.0789 -21.4267 -14.1157 35.4432 -22.2061 35.1347 18.0054 TIMING: 44054000 CPU: 51921.8, 0.00974161/step Wall: 51921.8, 0.00974161/step, 16.0899 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44054000 1911.8275 10586.2820 6799.9689 92.8569 -81648.9624 937.4439 0.0000 0.0000 24388.4028 -36932.1803 309.9310 -61320.5832 -36770.2653 310.9764 130.0796 166.6973 350397.3206 -5.3934 -4.8267 PRESSURE: 44054500 -385.066 235.302 67.8055 235.302 -367.278 343.557 67.8055 343.557 -294.776 GPRESSURE: 44054500 -359.526 98.0764 -11.3351 139.126 -355.11 370.789 212.52 207.614 -271.769 PRESSAVG: 44054500 -23.3916 52.6495 22.4698 52.6495 70.536 -14.4962 22.4698 -14.4962 -2.6484 GPRESSAVG: 44054500 -24.8641 54.0771 23.1986 51.925 71.7017 -13.9711 21.7571 -14.6153 -2.78645 TIMING: 44054500 CPU: 51926.6, 0.00963883/step Wall: 51926.6, 0.00963883/step, 15.9188 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44054500 1884.3233 10498.1686 6841.2138 95.0658 -81342.2616 500.3519 0.0000 0.0000 24371.2453 -37151.8929 309.7130 -61523.1382 -36977.5858 310.5088 -349.0400 -328.8018 352207.8983 14.8320 14.6837 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 -233.116 -329.549 308.838 -329.549 -226.996 529.943 308.838 529.943 2.34935 GPRESSURE: 44055000 -346.526 -317.886 203.678 -249.341 -216.768 494.236 122.423 366.82 142.253 PRESSAVG: 44055000 -42.83 -10.222 11.2154 -10.222 -1.95317 7.50783 11.2154 7.50783 3.57678 GPRESSAVG: 44055000 -42.4666 -9.36149 10.6086 -7.9693 -2.09914 6.45577 11.8252 7.37448 4.25682 TIMING: 44055000 CPU: 51931.5, 0.00964279/step Wall: 51931.5, 0.00964279/step, 15.924 hours remaining, 3945.199219 MB of memory 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 1903.5057 10412.8156 6841.5644 99.9547 -81421.9396 636.2374 0.0000 0.0000 24507.7139 -37020.1479 311.4472 -61527.8618 -36854.6046 310.5648 -152.5876 -140.3468 351901.2580 -13.7355 -13.4363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44055000 LDB: ============= START OF LOAD BALANCING ============== 51936.5 LDB: ============== END OF LOAD BALANCING =============== 51936.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51936.5 LDB: ============= START OF LOAD BALANCING ============== 51936.9 LDB: Largest compute 2515 load 0.042221 is 12.8% of average load 0.329867 LDB: Average compute 0.012489 is 3.8% of average load 0.329867 LDB: TIME 51936.9 LOAD: AVG 0.329867 MAX 0.350038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51936.9 LOAD: AVG 0.329867 MAX 0.350038 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51936.9 LOAD: AVG 0.329867 MAX 0.347235 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51936.9 LDB: =============== DONE WITH MIGRATION ================ 51936.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44055500 43.9088 -37.7281 -41.1621 -37.7281 -152.485 72.1248 -41.1621 72.1248 95.3356 GPRESSURE: 44055500 89.4877 -53.7 -72.3526 -200.178 -98.3753 145.525 -360.757 -17.8912 -4.6244 PRESSAVG: 44055500 -48.1008 5.74422 6.27447 5.74422 82.8801 -35.047 6.27447 -35.047 0.842108 GPRESSAVG: 44055500 -48.2387 6.51381 5.54519 6.81312 82.774 -33.7323 6.95197 -37.6915 0.065322 TIMING: 44055500 CPU: 51936.3, 0.00967865/step Wall: 51936.3, 0.00967865/step, 15.9819 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44055500 1870.3302 10523.4555 6902.1606 99.4765 -81430.6258 532.1868 0.0000 0.0000 24298.3340 -37204.6823 308.7864 -61503.0163 -37013.9875 310.4170 -4.4136 -4.5040 348481.3662 11.8738 11.5335 PRESSURE: 44056000 392.477 111.436 -0.221431 111.436 174.264 -65.163 -0.221431 -65.163 176.347 GPRESSURE: 44056000 456.405 147.568 -20.5853 178.581 334.626 -17.5282 56.2046 -258.053 92.7903 PRESSAVG: 44056000 -10.7857 -6.26827 -3.86194 -6.26827 -13.5085 -9.28435 -3.86194 -9.28435 -1.2544 GPRESSAVG: 44056000 -8.87107 -4.12083 -2.76802 -6.23484 -12.6636 -9.72158 -4.81965 -6.34704 -1.2755 TIMING: 44056000 CPU: 51941.1, 0.00963266/step Wall: 51941.1, 0.00963265/step, 15.9046 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44056000 1863.9275 10403.6788 6827.5100 93.9014 -81687.9674 796.8659 0.0000 0.0000 24331.1770 -37370.9068 309.2038 -61702.0838 -37192.5397 309.2058 247.6961 294.6072 349892.3219 -8.5162 -7.6034 PRESSURE: 44056500 -409.161 399.341 18.3288 399.341 18.8292 -172.009 18.3288 -172.009 322.004 GPRESSURE: 44056500 -372.709 266.17 -56.7016 383.077 -4.0154 -157.111 -191.849 -174.744 354.829 PRESSAVG: 44056500 -46.9578 33.0723 2.53112 33.0723 77.9261 12.799 2.53112 12.799 16.2868 GPRESSAVG: 44056500 -46.1405 32.2162 1.57214 31.05 78.2407 13.0001 2.66349 10.1395 15.964 TIMING: 44056500 CPU: 51945.9, 0.00963048/step Wall: 51945.9, 0.00963048/step, 15.8997 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44056500 1872.3641 10419.2995 6848.2368 92.4557 -81541.0141 594.8020 0.0000 0.0000 24531.8641 -37181.9920 311.7541 -61713.8560 -36995.6907 309.2368 -22.7758 -7.2983 349654.6959 15.7517 16.0214 LDB: ============= START OF LOAD BALANCING ============== 51952 LDB: ============== END OF LOAD BALANCING =============== 51952 LDB: =============== DONE WITH MIGRATION ================ 51952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51952.4 LDB: Largest compute 100 load 0.043540 is 13.2% of average load 0.330588 LDB: Average compute 0.012419 is 3.8% of average load 0.330588 LDB: TIME 51952.4 LOAD: AVG 0.330588 MAX 0.364424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51952.4 LOAD: AVG 0.330588 MAX 0.364424 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51952.4 LOAD: AVG 0.330588 MAX 0.34782 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51952.4 LDB: =============== DONE WITH MIGRATION ================ 51952.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44057000 135.847 -375.119 72.391 -375.119 -170.312 -256.374 72.391 -256.374 -398.812 GPRESSURE: 44057000 46.8792 -330.818 -7.34812 -345.736 -152.787 -140.215 113.307 -244.894 -296.714 PRESSAVG: 44057000 -40.4437 21.4855 23.8453 21.4855 22.4139 8.23883 23.8453 8.23883 -26.3812 GPRESSAVG: 44057000 -40.4037 21.6763 24.7641 21.5097 23.3338 8.41956 23.054 8.21973 -24.7683 TIMING: 44057000 CPU: 51950.8, 0.00968371/step Wall: 51950.8, 0.00968371/step, 15.9862 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44057000 1938.6344 10389.9086 6895.5003 89.6047 -81470.7700 722.6293 0.0000 0.0000 24367.9791 -37066.5136 309.6714 -61434.4927 -36890.1427 310.3827 -144.4257 -134.2072 351098.3096 -14.8037 -13.9461 PRESSURE: 44057500 -339.835 -93.5374 227.534 -93.5374 81.9507 56.5975 227.534 56.5975 518.183 GPRESSURE: 44057500 -363.888 -120.877 344.798 -18.2936 146.3 53.4624 155.3 110.275 501.17 PRESSAVG: 44057500 -66.6169 -20.1952 37.3558 -20.1952 51.637 16.5681 37.3558 16.5681 -10.8016 GPRESSAVG: 44057500 -66.3737 -19.9931 36.3158 -20.2162 54.2802 16.5314 35.8426 17.7148 -10.3461 TIMING: 44057500 CPU: 51955.6, 0.00956992/step Wall: 51955.6, 0.00956992/step, 15.797 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44057500 1921.5938 10432.0021 6874.6310 100.7565 -81478.4784 663.6247 0.0000 0.0000 24480.7440 -37005.1262 311.1045 -61485.8702 -36827.3319 310.7025 86.7660 94.5274 351092.8725 -8.5939 -7.4799 PRESSURE: 44058000 -203.37 17.7926 6.78162 17.7926 -445.516 -0.269235 6.78162 -0.269235 -338.282 GPRESSURE: 44058000 -143.357 56.1033 38.4463 216.896 -360.254 -15.2944 81.5764 15.365 -372.443 PRESSAVG: 44058000 -65.3284 17.4914 56.5792 17.4914 9.91751 22.2191 56.5792 22.2191 -19.9567 GPRESSAVG: 44058000 -64.992 18.0853 55.5688 18.2873 10.242 23.6718 57.0264 22.497 -21.8229 TIMING: 44058000 CPU: 51960.4, 0.00957549/step Wall: 51960.4, 0.00957549/step, 15.8049 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44058000 1910.4587 10586.7601 6916.7359 92.8920 -81778.1202 708.2863 0.0000 0.0000 24434.4988 -37128.4884 310.5168 -61562.9872 -36951.3440 310.4002 -329.0558 -292.0179 351389.9086 -25.1225 -25.5243 PRESSURE: 44058500 53.2287 -260.69 -9.89369 -260.69 348.532 -435.4 -9.89369 -435.4 39.3585 GPRESSURE: 44058500 100.218 -212.875 -33.7427 -124.747 348.764 -333.811 -58.0463 -451.91 15.6014 PRESSAVG: 44058500 -98.8094 13.4345 12.4952 13.4345 72.0176 -1.28937 12.4952 -1.28937 -7.11138 GPRESSAVG: 44058500 -98.8185 11.6426 13.2182 15.5817 70.7365 -0.481385 12.0675 -2.5264 -6.59766 TIMING: 44058500 CPU: 51965.2, 0.00959198/step Wall: 51965.2, 0.00959198/step, 15.8308 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44058500 1858.2624 10559.7487 6891.0719 87.9983 -81215.1351 548.4597 0.0000 0.0000 24283.1006 -36986.4936 308.5928 -61269.5942 -36811.2481 311.2559 147.0396 154.8613 350365.9954 -11.3011 -11.5599 LDB: ============= START OF LOAD BALANCING ============== 51967.3 LDB: ============== END OF LOAD BALANCING =============== 51967.3 LDB: =============== DONE WITH MIGRATION ================ 51967.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51967.7 LDB: Largest compute 95 load 0.040609 is 12.3% of average load 0.330387 LDB: Average compute 0.012473 is 3.8% of average load 0.330387 LDB: TIME 51967.7 LOAD: AVG 0.330387 MAX 0.358968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51967.7 LOAD: AVG 0.330387 MAX 0.358968 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51967.7 LOAD: AVG 0.330387 MAX 0.348104 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51967.7 LDB: =============== DONE WITH MIGRATION ================ 51967.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44059000 136.054 -296.687 309.347 -296.687 -656.458 172.957 309.347 172.957 138.918 GPRESSURE: 44059000 73.0707 -96.3688 239.937 -256.698 -545.061 163.097 179.746 171.818 150.207 PRESSAVG: 44059000 -23.4176 -29.206 -0.183123 -29.206 27.224 -80.7743 -0.183123 -80.7743 43.0847 GPRESSAVG: 44059000 -23.6938 -29.2504 -0.322448 -29.6781 27.9913 -81.3616 -0.609276 -80.5769 43.5554 TIMING: 44059000 CPU: 51970, 0.00960756/step Wall: 51970, 0.00960756/step, 15.8551 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44059000 1918.7546 10356.2654 6932.9233 80.0870 -81039.6722 453.5104 0.0000 0.0000 24360.7353 -36937.3962 309.5794 -61298.1315 -36751.1213 310.2572 -127.1619 -107.2610 350274.7137 15.6304 15.9510 PRESSURE: 44059500 -24.1765 -136.483 321.321 -136.483 392.638 -73.4339 321.321 -73.4339 189.759 GPRESSURE: 44059500 121.536 -165.829 201.74 -157.259 377.727 81.6862 274.132 -58.245 103.656 PRESSAVG: 44059500 5.98447 3.10663 15.0938 3.10663 49.866 -40.0138 15.0938 -40.0138 15.6006 GPRESSAVG: 44059500 5.09138 0.57006 16.1157 0.979566 50.2898 -39.4327 14.312 -39.2498 15.8313 TIMING: 44059500 CPU: 51974.8, 0.00959831/step Wall: 51974.8, 0.00959832/step, 15.8386 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44059500 1879.8608 10481.6791 6857.0434 92.9434 -81145.7115 435.4305 0.0000 0.0000 24667.3228 -36731.4315 313.4755 -61398.7543 -36552.6004 311.7025 186.0734 200.9729 350364.5066 23.8170 23.7375 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 -183.82 -103.594 53.1884 -103.594 -58.8909 93.8121 53.1884 93.8121 -466.189 GPRESSURE: 44060000 -139.603 -13.0883 75.9153 -55.3513 -113.933 108.98 141.175 -103.47 -387.777 PRESSAVG: 44060000 -54.4714 -66.8472 4.90279 -66.8472 79.9015 33.6952 4.90278 33.6952 18.3346 GPRESSAVG: 44060000 -53.6605 -66.1456 6.26449 -65.4116 77.9862 33.297 5.05742 32.145 18.5983 TIMING: 44060000 CPU: 51979.6, 0.0096342/step Wall: 51979.6, 0.0096342/step, 15.8964 hours remaining, 3945.199219 MB of memory 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 1971.1499 10488.2095 6851.2837 99.1947 -81552.2796 598.3194 0.0000 0.0000 24634.3403 -36909.7821 313.0564 -61544.1224 -36732.0946 311.9813 -236.3000 -213.7708 350180.3250 14.5883 14.3080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44060000 LDB: ============= START OF LOAD BALANCING ============== 51982.7 LDB: ============== END OF LOAD BALANCING =============== 51982.7 LDB: =============== DONE WITH MIGRATION ================ 51982.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51983.1 LDB: Largest compute 2465 load 0.042555 is 12.9% of average load 0.330598 LDB: Average compute 0.012498 is 3.8% of average load 0.330598 LDB: TIME 51983.1 LOAD: AVG 0.330598 MAX 0.353962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51983.1 LOAD: AVG 0.330598 MAX 0.353962 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51983.1 LOAD: AVG 0.330598 MAX 0.350081 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51983.1 LDB: =============== DONE WITH MIGRATION ================ 51983.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44060500 -682.378 65.5116 284.927 65.5116 -209.25 -177.885 284.927 -177.885 -494.49 GPRESSURE: 44060500 -543.262 208.24 330.312 55.4635 -336.189 -87.4463 304.216 -192.592 -466.629 PRESSAVG: 44060500 -14.856 -28.99 28.8252 -28.99 40.8949 -57.0194 28.8252 -57.0194 8.67633 GPRESSAVG: 44060500 -12.8335 -30.4679 30.1532 -31.0429 42.7776 -59.3241 30.1899 -56.4075 6.03528 TIMING: 44060500 CPU: 51984.4, 0.00966193/step Wall: 51984.4, 0.00966193/step, 15.9408 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44060500 1913.1262 10471.2344 6824.7532 97.3572 -81119.0576 238.2440 0.0000 0.0000 24612.0150 -36962.3276 312.7727 -61574.3426 -36772.8326 311.9095 -462.0396 -448.6931 349860.5285 11.5717 11.9931 PRESSURE: 44061000 345.71 209.084 195.908 209.084 53.3875 -126.285 195.908 -126.285 256.386 GPRESSURE: 44061000 180.203 56.8963 265.065 260.469 257.817 -82.8804 201.808 -72.2726 221.279 PRESSAVG: 44061000 1.50496 -18.7512 3.97686 -18.7512 -28.2994 -39.6313 3.97686 -39.6313 9.58872 GPRESSAVG: 44061000 0.264439 -18.1701 4.53154 -19.2783 -28.1036 -39.2447 2.52071 -39.3059 8.98829 TIMING: 44061000 CPU: 51989.2, 0.00964166/step Wall: 51989.2, 0.00964166/step, 15.9061 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44061000 1919.8067 10429.2607 6905.0816 94.1103 -81380.5861 535.1142 0.0000 0.0000 24560.4903 -36936.7222 312.1179 -61497.2125 -36759.4959 311.1894 218.4945 219.7663 349334.5861 -5.7352 -6.2836 PRESSURE: 44061500 -123.426 -124.282 -157.584 -124.282 -40.7277 -4.60159 -157.584 -4.60159 -391.758 GPRESSURE: 44061500 -139.018 -51.6702 -166.361 -64.2942 7.8536 -16.2422 -78.9082 129.966 -345.04 PRESSAVG: 44061500 34.1787 -18.2587 26.166 -18.2587 12.4518 -83.3029 26.166 -83.3029 -2.14178 GPRESSAVG: 44061500 35.9747 -19.4015 30.0523 -17.0086 12.4976 -84.9235 26.7155 -82.7277 -2.54936 TIMING: 44061500 CPU: 51994.1, 0.00969353/step Wall: 51994.1, 0.00969353/step, 15.9903 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44061500 1968.3036 10407.1991 6855.0375 102.7780 -81251.8859 542.9209 0.0000 0.0000 24621.5448 -36754.1019 312.8938 -61375.6467 -36571.1960 311.5891 -185.3041 -158.7347 349349.5636 14.8296 15.3077 LDB: ============= START OF LOAD BALANCING ============== 51998.2 LDB: ============== END OF LOAD BALANCING =============== 51998.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51998.2 LDB: ============= START OF LOAD BALANCING ============== 51998.6 LDB: Largest compute 2515 load 0.041473 is 12.6% of average load 0.330231 LDB: Average compute 0.012436 is 3.8% of average load 0.330231 LDB: TIME 51998.6 LOAD: AVG 0.330231 MAX 0.35382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 51998.6 LOAD: AVG 0.330231 MAX 0.35382 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 51998.6 LOAD: AVG 0.330231 MAX 0.349338 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 51998.6 LDB: =============== DONE WITH MIGRATION ================ 51998.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44062000 -203.383 -140.688 244.753 -140.688 -201.101 -100.966 244.753 -100.966 146.487 GPRESSURE: 44062000 -268.287 -99.1011 324.533 -63.2887 -32.3645 -13.5347 85.6015 142.183 139.556 PRESSAVG: 44062000 -19.1123 -5.04113 13.6456 -5.04113 16.427 30.6001 13.6456 30.6001 -7.83622 GPRESSAVG: 44062000 -19.2819 -4.85624 13.5579 -4.64293 16.4817 32.5107 12.5282 30.9916 -5.19117 TIMING: 44062000 CPU: 51998.9, 0.00970577/step Wall: 51998.9, 0.00970577/step, 16.0091 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44062000 1880.3928 10402.9634 6849.3570 104.1803 -81335.7285 552.7671 0.0000 0.0000 24610.3603 -36935.7076 312.7517 -61546.0679 -36757.8898 311.3526 -85.9992 -53.6985 351645.6213 -3.5071 -2.6638 PRESSURE: 44062500 -250.547 -173.871 -173.953 -173.871 339.264 -47.8962 -173.953 -47.8962 474.708 GPRESSURE: 44062500 -5.9355 -23.2238 0.328341 -94.3074 314.097 39.1239 -163.999 -109.306 331.207 PRESSAVG: 44062500 -21.9528 -42.0596 -34.8963 -42.0596 26.678 -43.7186 -34.8963 -43.7186 -9.40468 GPRESSAVG: 44062500 -20.791 -42.5175 -33.3985 -41.9568 27.473 -42.8816 -34.9176 -43.2664 -10.5721 TIMING: 44062500 CPU: 52003.7, 0.00960357/step Wall: 52003.7, 0.00960357/step, 15.8392 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44062500 1872.9442 10401.8021 6893.2597 94.8415 -81735.5314 909.6657 0.0000 0.0000 24540.9385 -37022.0797 311.8694 -61563.0182 -36843.6603 311.1575 187.8080 213.1230 349957.4407 -1.5598 -1.2967 PRESSURE: 44063000 -186.947 498.872 -215.337 498.872 -223.669 43.2587 -215.337 43.2587 -90.9786 GPRESSURE: 44063000 -247.171 272.2 -175.585 624.377 -185.198 60.7497 -253.9 1.66577 -98.4219 PRESSAVG: 44063000 -12.7241 -12.6957 -36.0893 -12.6957 59.4019 -11.6321 -36.0893 -11.6321 24.9124 GPRESSAVG: 44063000 -10.9543 -12.4352 -36.7595 -12.2052 59.3215 -12.9964 -34.2682 -13.3066 24.4281 TIMING: 44063000 CPU: 52008.6, 0.00968397/step Wall: 52008.6, 0.00968397/step, 15.9705 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44063000 1898.8913 10562.3147 6934.3691 78.5205 -81490.5313 595.1948 0.0000 0.0000 24400.6340 -37020.6070 310.0864 -61421.2409 -36850.0656 311.4965 -167.1980 -176.9302 350603.6557 23.8634 24.2651 LDB: ============= START OF LOAD BALANCING ============== 52013.6 LDB: ============== END OF LOAD BALANCING =============== 52013.6 LDB: =============== DONE WITH MIGRATION ================ 52013.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52014 LDB: Largest compute 2463 load 0.041306 is 12.5% of average load 0.329201 LDB: Average compute 0.012433 is 3.8% of average load 0.329201 LDB: TIME 52014 LOAD: AVG 0.329201 MAX 0.352889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52014 LOAD: AVG 0.329201 MAX 0.352889 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52014 LOAD: AVG 0.329201 MAX 0.348345 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52014 LDB: =============== DONE WITH MIGRATION ================ 52014 Info: useSync: 1 useProxySync: 0 PRESSURE: 44063500 -309.716 -333.777 -234.042 -333.777 -359.662 -157.755 -234.042 -157.755 -208.633 GPRESSURE: 44063500 -297.359 -205.448 -299.462 -296.379 -387.483 -200.167 -202.962 -151.744 -136.185 PRESSAVG: 44063500 -36.2302 -29.8816 -36.6253 -29.8816 -37.234 4.5857 -36.6253 4.5857 -2.86155 GPRESSAVG: 44063500 -36.383 -28.706 -36.6589 -30.6522 -37.0933 4.19816 -37.7655 2.48805 -3.5678 TIMING: 44063500 CPU: 52013.4, 0.00964524/step Wall: 52013.4, 0.00964524/step, 15.9053 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44063500 1877.2845 10461.2679 6874.6596 85.4948 -81356.0523 507.0817 0.0000 0.0000 24558.8597 -36991.4041 312.0972 -61550.2638 -36812.7521 311.1792 -292.6706 -273.6756 349999.5100 -25.4419 -25.6814 PRESSURE: 44064000 398.737 79.2261 28.5658 79.2261 954.796 336.373 28.5658 336.373 71.1747 GPRESSURE: 44064000 472.613 -3.7977 -64.8465 99.9724 900.403 434.335 29.4128 358.154 114.38 PRESSAVG: 44064000 7.73435 -54.3628 -2.45678 -54.3628 -15.463 -53.4111 -2.45678 -53.4111 -26.9518 GPRESSAVG: 44064000 7.6085 -55.8711 -2.21674 -54.4634 -17.7784 -54.8193 -2.36302 -53.6925 -26.4621 TIMING: 44064000 CPU: 52018.2, 0.00965336/step Wall: 52018.2, 0.00965335/step, 15.9173 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44064000 1889.5393 10498.1867 6892.1743 89.8089 -81367.7733 702.4833 0.0000 0.0000 24585.8036 -36709.7770 312.4396 -61295.5806 -36534.4471 311.3500 474.9026 495.7988 350149.6678 -11.5602 -12.2107 PRESSURE: 44064500 217.727 -166.875 -94.2755 -166.875 43.3829 -225.19 -94.2755 -225.19 -16.7322 GPRESSURE: 44064500 320.955 -273.574 -72.8042 -169.32 -27.8854 -291.174 -184.591 -205.995 27.5236 PRESSAVG: 44064500 -5.7997 -51.262 -51.7728 -51.262 61.0629 -46.5367 -51.7728 -46.5367 8.04696 GPRESSAVG: 44064500 -6.10896 -51.1171 -52.8091 -49.811 61.2001 -46.8021 -52.0279 -47.7607 8.12252 TIMING: 44064500 CPU: 52023, 0.00962093/step Wall: 52023, 0.00962093/step, 15.8625 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44064500 1938.0095 10399.1966 6844.4271 84.6209 -81338.6392 676.5759 0.0000 0.0000 24701.1938 -36694.6153 313.9060 -61395.8092 -36518.8906 312.2330 81.4591 106.8644 349942.7431 21.1034 21.0712 LDB: ============= START OF LOAD BALANCING ============== 52029 LDB: ============== END OF LOAD BALANCING =============== 52029 LDB: =============== DONE WITH MIGRATION ================ 52029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52029.4 LDB: Largest compute 2463 load 0.041459 is 12.5% of average load 0.331037 LDB: Average compute 0.012477 is 3.8% of average load 0.331037 LDB: TIME 52029.4 LOAD: AVG 0.331037 MAX 0.360093 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52029.4 LOAD: AVG 0.331037 MAX 0.360093 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52029.4 LOAD: AVG 0.331037 MAX 0.350689 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52029.4 LDB: =============== DONE WITH MIGRATION ================ 52029.4 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 92.1427 233.111 -74.8275 233.111 -47.6686 45.8071 -74.8275 45.8071 66.1723 GPRESSURE: 44065000 131.105 291.754 -24.5897 185.92 12.7795 -31.8333 53.8348 120.482 31.7444 PRESSAVG: 44065000 -12.4336 16.5584 -0.807451 16.5584 17.0548 19.7619 -0.807451 19.7619 15.6338 GPRESSAVG: 44065000 -14.6256 15.518 -1.35228 16.6305 16.2542 20.9041 -1.2632 20.4318 15.8326 TIMING: 44065000 CPU: 52027.9, 0.00968101/step Wall: 52027.9, 0.00968101/step, 15.9602 hours remaining, 3945.199219 MB of memory 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 1939.6983 10411.1400 6928.2518 87.8689 -81250.2887 623.7679 0.0000 0.0000 24656.9566 -36602.6052 313.3438 -61259.5618 -36414.5858 311.8729 36.8822 58.5431 349704.6467 6.7517 5.8204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44065000 PRESSURE: 44065500 31.7805 238.118 269.893 238.118 -313.522 382.803 269.893 382.803 466.754 GPRESSURE: 44065500 57.6559 308.899 168.646 74.0716 -186.985 308.456 81.0032 84.4915 342.377 PRESSAVG: 44065500 29.7901 -14.9109 -18.9533 -14.9109 -34.8102 -29.787 -18.9533 -29.787 22.338 GPRESSAVG: 44065500 29.9434 -14.735 -18.3488 -14.3046 -34.6508 -30.1108 -17.8553 -30.6194 22.4759 TIMING: 44065500 CPU: 52032.7, 0.00964846/step Wall: 52032.7, 0.00964846/step, 15.9052 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44065500 1919.1714 10490.7410 6900.2654 78.2487 -81385.0681 622.4714 0.0000 0.0000 24588.7773 -36785.3929 312.4774 -61374.1702 -36608.8722 311.9808 61.6706 71.0158 350198.4505 5.7727 5.9228 PRESSURE: 44066000 -495.817 110.932 123.527 110.932 -649.044 308.962 123.527 308.962 -265.677 GPRESSURE: 44066000 -415.282 30.4318 163.188 -82.6789 -732.721 227.923 7.17925 252.696 -182.667 PRESSAVG: 44066000 -5.46358 15.8674 -21.7852 15.8674 -5.96159 -67.1493 -21.7852 -67.1493 9.50234 GPRESSAVG: 44066000 -6.68869 17.0005 -23.6171 13.6545 -4.40503 -67.83 -20.2884 -65.7583 8.97538 TIMING: 44066000 CPU: 52037.5, 0.00965097/step Wall: 52037.5, 0.00965097/step, 15.908 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44066000 1891.8260 10590.4889 6858.1955 80.5122 -80979.8368 433.0312 0.0000 0.0000 24452.7535 -36673.0295 310.7488 -61125.7831 -36502.5406 311.3185 -470.1793 -443.5567 352455.2778 -0.6409 -0.7061 PRESSURE: 44066500 437.485 -37.6183 -52.8537 -37.6183 264.65 279.557 -52.8537 279.557 441.757 GPRESSURE: 44066500 470.645 167.35 47.0232 -95.2653 328.078 207.254 -199.896 49.9472 360.722 PRESSAVG: 44066500 -49.7801 -1.86427 1.2563 -1.86427 62.6562 -40.3283 1.2563 -40.3283 10.5792 GPRESSAVG: 44066500 -48.7845 0.0440271 0.870855 -2.80479 60.5439 -39.1555 1.94763 -41.9874 10.1932 TIMING: 44066500 CPU: 52042.3, 0.00956259/step Wall: 52042.3, 0.00956259/step, 15.761 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44066500 1909.7609 10459.4092 6845.9981 88.6514 -81422.4588 855.7018 0.0000 0.0000 24533.7582 -36729.1793 311.7782 -61262.9374 -36555.5889 311.7786 381.2971 386.4818 349592.2001 7.8184 7.3175 LDB: ============= START OF LOAD BALANCING ============== 52044.5 LDB: ============== END OF LOAD BALANCING =============== 52044.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52044.5 LDB: ============= START OF LOAD BALANCING ============== 52044.9 LDB: Largest compute 254 load 0.042112 is 12.7% of average load 0.330605 LDB: Average compute 0.012437 is 3.8% of average load 0.330605 LDB: TIME 52044.9 LOAD: AVG 0.330605 MAX 0.360511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52044.9 LOAD: AVG 0.330605 MAX 0.360511 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52044.9 LOAD: AVG 0.330605 MAX 0.350041 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52044.9 LDB: =============== DONE WITH MIGRATION ================ 52044.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44067000 177.266 44.5284 149.213 44.5284 -156.565 -169.218 149.213 -169.218 -347.044 GPRESSURE: 44067000 188.159 189.661 166.472 -41.9544 -104.648 -129.761 161.704 -225.155 -355.351 PRESSAVG: 44067000 76.9859 15.8249 15.5932 15.8249 -35.3403 -13.5602 15.5932 -13.5602 10.5839 GPRESSAVG: 44067000 77.2183 15.2125 16.0081 16.5965 -36.7253 -12.6534 14.078 -12.615 12.6982 TIMING: 44067000 CPU: 52047.1, 0.00967238/step Wall: 52047.1, 0.00967238/step, 15.9406 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44067000 1965.4786 10474.3607 6881.7966 102.9287 -81232.4644 565.3787 0.0000 0.0000 24577.4167 -36665.1043 312.3330 -61242.5211 -36488.5706 312.2819 -108.7810 -90.6136 350719.4664 17.4098 17.7304 PRESSURE: 44067500 -466.889 -205.288 -183.688 -205.288 -174.18 242.538 -183.688 242.538 -774.719 GPRESSURE: 44067500 -390.701 -287.504 -232.142 -188.629 -278.374 221.808 -273.836 368.744 -695.514 PRESSAVG: 44067500 40.4127 38.3937 -48.5806 38.3937 -54.2454 10.2751 -48.5806 10.2751 -30.9813 GPRESSAVG: 44067500 39.8396 40.1336 -48.3617 40.0461 -53.5794 9.59379 -48.899 10.3944 -32.6942 TIMING: 44067500 CPU: 52052, 0.00964943/step Wall: 52052, 0.00964943/step, 15.9015 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44067500 1888.8140 10471.8489 6883.3881 95.0917 -81548.8743 760.7435 0.0000 0.0000 24504.6970 -36944.2912 311.4089 -61448.9881 -36769.1184 311.5416 -471.9293 -454.8631 349833.1633 -14.9380 -15.4780 PRESSURE: 44068000 -72.4173 207.689 -360.164 207.689 -337.165 -17.3484 -360.164 -17.3484 132.388 GPRESSURE: 44068000 66.8646 274.521 -367.73 228.726 -323.3 -260.713 -489.627 10.853 165.848 PRESSAVG: 44068000 20.9723 10.0404 -29.1859 10.0404 26.7488 -24.9601 -29.1859 -24.9601 4.71524 GPRESSAVG: 44068000 20.0417 11.2861 -28.3783 10.731 26.5045 -24.3258 -32.3688 -25.2282 5.19132 TIMING: 44068000 CPU: 52056.8, 0.00964402/step Wall: 52056.8, 0.00964402/step, 15.8912 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44068000 1901.2937 10449.4458 6894.9824 79.8850 -81174.4198 450.1090 0.0000 0.0000 24268.4395 -37130.2645 308.4065 -61398.7039 -36952.5307 310.1598 -92.3980 -30.1958 349963.1142 17.4788 17.2459 LDB: ============= START OF LOAD BALANCING ============== 52059.9 LDB: ============== END OF LOAD BALANCING =============== 52059.9 LDB: =============== DONE WITH MIGRATION ================ 52059.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52060.3 LDB: Largest compute 2463 load 0.041989 is 12.8% of average load 0.329328 LDB: Average compute 0.012460 is 3.8% of average load 0.329328 LDB: TIME 52060.3 LOAD: AVG 0.329328 MAX 0.364017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52060.3 LOAD: AVG 0.329328 MAX 0.364017 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52060.3 LOAD: AVG 0.329328 MAX 0.348301 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52060.3 LDB: =============== DONE WITH MIGRATION ================ 52060.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44068500 -24.3363 120.503 94.5705 120.503 -65.091 -107.448 94.5705 -107.448 -669.537 GPRESSURE: 44068500 48.2262 86.7018 143.742 166.738 -83.9513 -166.663 -104.798 -128.302 -681.726 PRESSAVG: 44068500 14.9649 28.4669 -21.1953 28.4669 -30.9378 -7.31854 -21.1953 -7.31854 -27.3764 GPRESSAVG: 44068500 16.6063 29.1228 -19.3442 27.8411 -30.6323 -6.69341 -24.8874 -8.08284 -26.6633 TIMING: 44068500 CPU: 52061.6, 0.00963074/step Wall: 52061.6, 0.00963074/step, 15.868 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44068500 1940.2178 10570.2018 6916.8808 89.6854 -81590.9959 665.0778 0.0000 0.0000 24434.2869 -36974.6453 310.5141 -61408.9323 -36798.1956 310.0426 -252.9880 -239.1503 350529.6565 -14.4498 -13.5631 PRESSURE: 44069000 -123.545 -257.594 67.1206 -257.594 -411.875 252.117 67.1206 252.117 -463.513 GPRESSURE: 44069000 -101.727 -304.047 125.995 -95.7966 -368.062 313.866 60.3006 213.415 -418.324 PRESSAVG: 44069000 -25.6582 31.8653 -23.6789 31.8653 -42.8285 -25.283 -23.6789 -25.283 -12.9454 GPRESSAVG: 44069000 -25.1192 31.8657 -25.2185 30.1786 -42.466 -27.3934 -20.9177 -26.6785 -14.1647 TIMING: 44069000 CPU: 52066.4, 0.00961739/step Wall: 52066.4, 0.00961739/step, 15.8447 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44069000 1878.5536 10393.0621 6910.6412 96.1850 -81565.5701 786.8844 0.0000 0.0000 24261.6794 -37238.5644 308.3206 -61500.2439 -37055.8475 309.7264 -332.9778 -296.0375 352606.7098 -27.1440 -27.2500 PRESSURE: 44069500 125.031 12.0901 -174.644 12.0901 215.219 226.831 -174.644 226.831 -196.225 GPRESSURE: 44069500 92.938 -170.201 -193.659 27.6422 259.908 278.672 -56.9698 98.3676 -148.104 PRESSAVG: 44069500 25.5105 26.4774 4.05023 26.4774 -21.8887 0.1119 4.05023 0.1119 -20.4946 GPRESSAVG: 44069500 24.8151 26.1519 5.14399 26.4711 -23.2737 -0.0618206 3.50989 -0.275182 -20.2727 TIMING: 44069500 CPU: 52071.2, 0.00966942/step Wall: 52071.2, 0.00966942/step, 15.929 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44069500 1844.4134 10334.9889 6851.2429 97.3411 -81613.3861 802.6748 0.0000 0.0000 24451.2452 -37231.4797 310.7296 -61682.7249 -37045.9790 309.6854 48.0080 68.2475 351650.4982 -5.6242 -6.2438 LDB: ============= START OF LOAD BALANCING ============== 52075.4 LDB: ============== END OF LOAD BALANCING =============== 52075.4 LDB: =============== DONE WITH MIGRATION ================ 52075.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52075.7 LDB: Largest compute 2760 load 0.041250 is 12.5% of average load 0.329095 LDB: Average compute 0.012426 is 3.8% of average load 0.329095 LDB: TIME 52075.7 LOAD: AVG 0.329095 MAX 0.352535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52075.8 LOAD: AVG 0.329095 MAX 0.352535 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52075.8 LOAD: AVG 0.329095 MAX 0.348404 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52075.8 LDB: =============== DONE WITH MIGRATION ================ 52075.8 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 -199.295 179.407 -116.605 179.407 -274.527 95.9359 -116.605 95.9359 585.822 GPRESSURE: 44070000 -109.241 296.074 -63.3085 254.739 -153.36 -172.842 -47.4814 -98.0654 447.25 PRESSAVG: 44070000 -40.8114 -0.989595 -24.2902 -0.989595 -48.4786 -1.73236 -24.2902 -1.73236 12.0762 GPRESSAVG: 44070000 -39.4533 0.0838559 -25.349 0.575079 -48.8849 -1.70127 -23.6973 -3.08211 12.107 TIMING: 44070000 CPU: 52076.1, 0.009741/step Wall: 52076.1, 0.00974101/step, 16.0456 hours remaining, 3945.199219 MB of memory 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 1884.4393 10523.8829 6859.4461 83.0923 -81213.5684 583.4795 0.0000 0.0000 24336.6942 -36942.5341 309.2739 -61279.2282 -36773.6546 309.2498 37.3335 61.5499 352102.4863 -25.7379 -25.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44070000 PRESSURE: 44070500 336.046 -88.7811 -277.177 -88.7811 497.229 -34.389 -277.177 -34.389 82.5231 GPRESSURE: 44070500 430.542 -114.018 -420.086 -99.1201 519.175 -32.7504 -173.745 137.132 61.763 PRESSAVG: 44070500 43.2106 -1.97813 -93.6678 -1.97813 -23.172 23.4296 -93.6678 23.4296 -16.1708 GPRESSAVG: 44070500 43.6356 -0.702035 -92.9524 -4.53428 -24.2087 23.5083 -94.6025 22.8221 -14.3496 TIMING: 44070500 CPU: 52080.9, 0.00965526/step Wall: 52080.9, 0.00965526/step, 15.903 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44070500 1944.0685 10533.2261 6841.5441 85.2889 -81635.2702 651.6253 0.0000 0.0000 24413.1840 -37166.3331 310.2459 -61579.5171 -36988.5582 309.7530 305.2659 337.1598 350169.6810 1.2893 1.6924 PRESSURE: 44071000 208.133 -203.031 252.764 -203.031 -178.492 -218.223 252.764 -218.223 1104.19 GPRESSURE: 44071000 300.869 -211.383 204.709 -54.9737 -247.901 -203.207 256.848 -137.068 1092.96 PRESSAVG: 44071000 21.5988 36.6503 -10.9065 36.6503 13.432 44.9952 -10.9065 44.9952 -38.9735 GPRESSAVG: 44071000 21.4881 37.634 -12.0317 39.2215 15.0304 43.5119 -13.5783 45.135 -39.4124 TIMING: 44071000 CPU: 52085.8, 0.00963395/step Wall: 52085.8, 0.00963395/step, 15.8666 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44071000 1884.8339 10513.8725 6865.7856 83.9766 -81483.9266 626.9441 0.0000 0.0000 24406.1950 -37102.3188 310.1571 -61508.5138 -36924.8496 310.3607 377.9438 381.9771 349538.9991 -1.3143 -0.9646 LDB: ============= START OF LOAD BALANCING ============== 52090.9 LDB: ============== END OF LOAD BALANCING =============== 52090.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52090.9 LDB: ============= START OF LOAD BALANCING ============== 52091.3 LDB: Largest compute 2761 load 0.042607 is 12.9% of average load 0.329437 LDB: Average compute 0.012501 is 3.8% of average load 0.329437 LDB: TIME 52091.3 LOAD: AVG 0.329437 MAX 0.357706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52091.3 LOAD: AVG 0.329437 MAX 0.357706 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52091.3 LOAD: AVG 0.329437 MAX 0.349046 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52091.3 LDB: =============== DONE WITH MIGRATION ================ 52091.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44071500 131.127 -236.015 14.8078 -236.015 -585.704 -40.6771 14.8078 -40.6771 351.087 GPRESSURE: 44071500 71.0668 -243.404 167.927 -178.516 -452.405 -73.8787 -7.77131 -13.5752 281.47 PRESSAVG: 44071500 51.0293 10.1414 -14.0071 10.1414 -10.9983 -17.623 -14.0071 -17.623 -27.4089 GPRESSAVG: 44071500 49.8803 12.2584 -12.9471 10.0593 -12.3408 -15.5371 -13.8382 -19.3196 -28.1331 TIMING: 44071500 CPU: 52090.6, 0.00973741/step Wall: 52090.6, 0.00973741/step, 16.0356 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44071500 1956.6765 10354.2115 6869.4773 102.3269 -81332.5866 572.2982 0.0000 0.0000 24323.7821 -37153.8142 309.1098 -61477.5962 -36974.9430 310.2318 -34.4966 -33.2892 350805.0751 4.2074 3.1355 PRESSURE: 44072000 -81.2101 -38.8503 -176.598 -38.8503 -430.878 57.0048 -176.598 57.0048 384.101 GPRESSURE: 44072000 -153.879 -37.3642 -372.484 87.7777 -257.15 56.3886 -2.56617 -89.7366 413.974 PRESSAVG: 44072000 -32.8092 -6.77038 -3.81296 -6.77038 -3.20798 -9.82822 -3.81296 -9.82822 6.36164 GPRESSAVG: 44072000 -33.6983 -6.48276 -4.09274 -6.13943 -1.69533 -9.85538 -4.10469 -10.495 4.41109 TIMING: 44072000 CPU: 52095.4, 0.00963833/step Wall: 52095.4, 0.00963833/step, 15.8711 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44072000 1897.0392 10410.3547 6936.1549 78.6049 -81404.1583 513.8434 0.0000 0.0000 24499.7348 -37068.4263 311.3458 -61568.1611 -36891.8667 310.0888 -42.6624 0.9817 350530.8983 -9.8852 -10.3275 PRESSURE: 44072500 279.001 249.008 115.413 249.008 305.765 -87.8649 115.413 -87.8649 -410.004 GPRESSURE: 44072500 276.516 159.953 268.661 290.441 278.688 -118.591 182.659 -125.669 -330.204 PRESSAVG: 44072500 -72.5196 -5.62398 -50.6149 -5.62398 21.0708 -34.3887 -50.6149 -34.3887 -35.2582 GPRESSAVG: 44072500 -71.9098 -6.02949 -51.4215 -6.76681 17.8223 -35.7967 -50.0044 -30.6261 -32.0917 TIMING: 44072500 CPU: 52100.2, 0.00960557/step Wall: 52100.2, 0.00960557/step, 15.8158 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44072500 1873.0680 10339.4536 6886.4842 97.3503 -81312.7060 577.1026 0.0000 0.0000 24374.1177 -37165.1295 309.7495 -61539.2472 -36987.8483 309.7381 58.2538 75.0000 350979.8851 -28.9023 -28.7264 LDB: ============= START OF LOAD BALANCING ============== 52106.3 LDB: ============== END OF LOAD BALANCING =============== 52106.3 LDB: =============== DONE WITH MIGRATION ================ 52106.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52106.7 LDB: Largest compute 2515 load 0.043185 is 13.2% of average load 0.328302 LDB: Average compute 0.012397 is 3.8% of average load 0.328302 LDB: TIME 52106.7 LOAD: AVG 0.328302 MAX 0.35898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52106.7 LOAD: AVG 0.328302 MAX 0.35898 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52106.7 LOAD: AVG 0.328302 MAX 0.347596 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52106.7 LDB: =============== DONE WITH MIGRATION ================ 52106.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44073000 238.162 48.5742 -263.767 48.5742 -538.795 208.61 -263.767 208.61 -64.2566 GPRESSURE: 44073000 244.512 145.719 -97.9532 7.20909 -503.353 139.394 -252.263 272.217 -63.6053 PRESSAVG: 44073000 -23.1901 10.6263 -10.7646 10.6263 36.0845 -22.2485 -10.7646 -22.2485 -19.4506 GPRESSAVG: 44073000 -22.497 10.8752 -10.0483 12.6905 38.2802 -21.8669 -11.1085 -23.9197 -19.5897 TIMING: 44073000 CPU: 52105.1, 0.0097073/step Wall: 52105.1, 0.0097073/step, 15.982 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44073000 1840.1759 10421.4255 6845.5456 86.6016 -81453.7297 655.9270 0.0000 0.0000 24587.6675 -37016.3866 312.4633 -61604.0541 -36831.8249 309.9817 -121.6298 -107.4821 351720.0851 -2.1854 -1.2688 PRESSURE: 44073500 424.273 386.426 151.025 386.426 1261.18 -316.476 151.025 -316.476 239.28 GPRESSURE: 44073500 483.716 420.998 98.5684 342.118 1293.24 -264.842 35.0303 -279.406 237.321 PRESSAVG: 44073500 -15.3288 2.64479 -47.7815 2.64479 54.7862 -23.5558 -47.7815 -23.5558 13.634 GPRESSAVG: 44073500 -15.2494 3.43515 -45.3883 0.101407 54.6679 -24.744 -48.228 -23.7557 13.5432 TIMING: 44073500 CPU: 52110, 0.00970679/step Wall: 52110, 0.00970679/step, 15.9798 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44073500 1897.1740 10383.4270 6924.7937 96.5225 -81507.8851 774.0844 0.0000 0.0000 24276.9540 -37154.9294 308.5147 -61431.8834 -36978.7531 310.0841 641.5770 671.4251 348222.8100 17.6971 17.6539 PRESSURE: 44074000 256.393 -41.2788 -137.279 -41.2788 518.563 204.084 -137.279 204.084 202.308 GPRESSURE: 44074000 340.583 -256.503 -103.408 -51.5715 428.642 150.97 251.102 83.193 288.134 PRESSAVG: 44074000 -34.6627 -6.2685 -67.6569 -6.2685 36.307 -4.10722 -67.6569 -4.10722 6.81878 GPRESSAVG: 44074000 -35.1986 -9.01342 -67.2958 -6.69285 35.884 -3.67519 -68.2859 -3.88399 7.56206 TIMING: 44074000 CPU: 52114.8, 0.00971082/step Wall: 52114.8, 0.00971082/step, 15.9851 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44074000 1908.8696 10459.1923 6926.3348 85.6882 -81529.2336 657.9129 0.0000 0.0000 24439.6023 -37051.6336 310.5816 -61491.2359 -36871.0581 309.8675 325.7544 352.4529 348717.1383 2.8210 2.7492 PRESSURE: 44074500 -357.373 -461.987 -235.323 -461.987 266.354 -9.38831 -235.323 -9.38831 -379.503 GPRESSURE: 44074500 -193.491 -284.807 56.7377 -499.776 153.978 89.1238 -387.881 -117.547 -304.338 PRESSAVG: 44074500 3.79997 -31.1842 -8.16263 -31.1842 11.5185 26.0357 -8.16263 26.0357 -2.14776 GPRESSAVG: 44074500 2.6197 -29.6661 -7.21465 -28.442 11.8358 28.1946 -8.6225 25.2991 -1.7787 TIMING: 44074500 CPU: 52119.6, 0.00963856/step Wall: 52119.6, 0.00963856/step, 15.8648 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44074500 1933.6637 10416.8537 6923.8757 83.8703 -81358.1296 414.0602 0.0000 0.0000 24474.5466 -37111.2595 311.0257 -61585.8060 -36935.5506 310.8185 -156.8408 -114.6170 350479.5910 4.3902 4.2256 LDB: ============= START OF LOAD BALANCING ============== 52121.8 LDB: ============== END OF LOAD BALANCING =============== 52121.8 LDB: =============== DONE WITH MIGRATION ================ 52121.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52122.2 LDB: Largest compute 2463 load 0.041131 is 12.5% of average load 0.329791 LDB: Average compute 0.012454 is 3.8% of average load 0.329791 LDB: TIME 52122.2 LOAD: AVG 0.329791 MAX 0.359523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52122.2 LOAD: AVG 0.329791 MAX 0.359523 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52122.2 LOAD: AVG 0.329791 MAX 0.348414 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52122.2 LDB: =============== DONE WITH MIGRATION ================ 52122.2 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 -174.141 -433.604 -41.6618 -433.604 -135.009 -126.806 -41.6618 -126.806 -180.007 GPRESSURE: 44075000 -104.05 -391.712 -182.971 -198.993 -134.86 -26.9535 48.213 -109.044 -226.833 PRESSAVG: 44075000 35.7481 -27.8654 -60.9212 -27.8654 17.6746 -8.55885 -60.9212 -8.55885 8.46444 GPRESSAVG: 44075000 35.7661 -29.2912 -58.269 -26.6091 18.4076 -8.62377 -61.908 -8.25082 6.8993 TIMING: 44075000 CPU: 52124.6, 0.00987222/step Wall: 52124.6, 0.00987223/step, 16.248 hours remaining, 3945.199219 MB of memory 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 1898.5629 10382.2779 6876.0302 84.2737 -81018.4311 405.2937 0.0000 0.0000 24295.5733 -37076.4193 308.7513 -61371.9926 -36893.0399 310.4515 -163.0522 -155.2475 351004.7012 20.6291 20.3577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44075000 PRESSURE: 44075500 322.655 12.8486 32.4011 12.8486 483.3 -205.341 32.4011 -205.341 -97.1945 GPRESSURE: 44075500 289.898 -47.1601 100.581 31.4201 408.717 -53.7946 -31.3234 -121.838 99.2189 PRESSAVG: 44075500 28.2441 -16.9417 -88.5139 -16.9417 -14.5994 42.1116 -88.5139 42.1116 15.4392 GPRESSAVG: 44075500 28.8947 -17.9137 -88.1585 -16.0184 -14.3312 42.4014 -89.6127 43.9826 14.7786 TIMING: 44075500 CPU: 52129.4, 0.00963868/step Wall: 52129.4, 0.00963868/step, 15.8623 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44075500 1817.9020 10373.7225 6854.9020 87.8578 -81207.7703 506.7961 0.0000 0.0000 24522.1198 -37044.4701 311.6303 -61566.5898 -36869.5316 310.1717 236.2535 265.9449 349709.4780 9.6946 9.7807 PRESSURE: 44076000 -220.402 340.446 270.369 340.446 40.5084 -33.655 270.369 -33.655 377.888 GPRESSURE: 44076000 -288.187 203.24 134.529 185.359 228.046 113.623 216.67 0.622587 331.872 PRESSAVG: 44076000 -65.7527 -33.0332 4.10054 -33.0332 2.34842 32.1379 4.10054 32.1379 -0.629505 GPRESSAVG: 44076000 -65.1152 -33.1954 3.50227 -35.0466 1.19947 32.8947 6.28022 32.3624 -0.592602 TIMING: 44076000 CPU: 52134.2, 0.00970201/step Wall: 52134.2, 0.00970201/step, 15.9652 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44076000 1935.1473 10462.5624 6898.8038 90.2722 -81638.0761 641.3081 0.0000 0.0000 24412.4393 -37197.5430 310.2365 -61609.9822 -37028.3004 310.3701 65.9982 90.5774 350060.0022 -21.3446 -21.5028 LDB: ============= START OF LOAD BALANCING ============== 52137.4 LDB: ============== END OF LOAD BALANCING =============== 52137.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52137.4 LDB: ============= START OF LOAD BALANCING ============== 52137.8 LDB: Largest compute 95 load 0.042154 is 12.8% of average load 0.330107 LDB: Average compute 0.012448 is 3.8% of average load 0.330107 LDB: TIME 52137.8 LOAD: AVG 0.330107 MAX 0.368398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52137.8 LOAD: AVG 0.330107 MAX 0.368398 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52137.8 LOAD: AVG 0.330107 MAX 0.348314 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52137.8 LDB: =============== DONE WITH MIGRATION ================ 52137.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44076500 384.107 242.778 -237.965 242.778 -327.932 -127.079 -237.965 -127.079 178.694 GPRESSURE: 44076500 319.042 383.049 -207.44 322.099 -335.577 -61.9337 -217.308 -71.8436 260.282 PRESSAVG: 44076500 36.7597 -30.767 -6.35527 -30.767 -14.7363 23.1873 -6.35527 23.1873 8.47808 GPRESSAVG: 44076500 36.7684 -29.257 -7.33473 -31.5127 -15.996 22.9941 -4.12754 21.0511 8.70065 TIMING: 44076500 CPU: 52139.1, 0.0097082/step Wall: 52139.1, 0.00970819/step, 15.974 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44076500 1932.8007 10418.5093 6893.6313 99.5561 -81521.3291 695.5715 0.0000 0.0000 24069.1809 -37412.0793 305.8743 -61481.2602 -37238.9845 308.2714 78.2894 81.2491 349407.3594 10.1672 9.8244 PRESSURE: 44077000 -235.493 323.372 27.5434 323.372 -56.8017 -132.047 27.5434 -132.047 383.027 GPRESSURE: 44077000 -53.0196 227.054 -27.5348 445.703 -206.207 -101.22 68.3342 -265.706 428.147 PRESSAVG: 44077000 73.5184 34.9264 11.8243 34.9264 -94.3175 -3.58284 11.8243 -3.58284 -5.09895 GPRESSAVG: 44077000 72.3919 34.0373 11.3458 37.1962 -92.3374 -4.56451 11.5062 -3.10681 -5.72861 TIMING: 44077000 CPU: 52143.9, 0.00961536/step Wall: 52143.9, 0.00961536/step, 15.8199 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44077000 1900.8538 10342.7725 6882.4573 85.6004 -81535.8524 687.2704 0.0000 0.0000 24198.8110 -37438.0870 307.5216 -61636.8980 -37257.7467 308.3197 30.2441 56.3067 351357.6074 -8.6327 -8.5580 PRESSURE: 44077500 -254.181 207.75 126.492 207.75 -49.346 -11.0933 126.492 -11.0933 -210.633 GPRESSURE: 44077500 -210.691 149.416 67.1241 350.573 -3.1827 225.323 93.0753 -27.3222 -243.824 PRESSAVG: 44077500 74.8087 -17.6626 -10.8345 -17.6626 -46.7126 1.49736 -10.8345 1.49736 -33.705 GPRESSAVG: 44077500 74.6794 -17.5395 -10.9622 -16.8265 -46.7133 2.71649 -10.2471 0.709683 -32.6037 TIMING: 44077500 CPU: 52148.7, 0.00963826/step Wall: 52148.7, 0.00963826/step, 15.8563 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44077500 1960.4859 10533.8827 6906.7585 103.9163 -81701.8075 779.2519 0.0000 0.0000 24566.1095 -36851.4027 312.1893 -61417.5121 -36677.7780 309.4961 -171.3867 -152.5657 351577.1575 -1.8696 -1.5458 LDB: ============= START OF LOAD BALANCING ============== 52152.8 LDB: ============== END OF LOAD BALANCING =============== 52152.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52152.8 LDB: ============= START OF LOAD BALANCING ============== 52153.2 LDB: Largest compute 2463 load 0.044166 is 13.4% of average load 0.328571 LDB: Average compute 0.012406 is 3.8% of average load 0.328571 LDB: TIME 52153.2 LOAD: AVG 0.328571 MAX 0.355182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52153.2 LOAD: AVG 0.328571 MAX 0.355182 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52153.2 LOAD: AVG 0.328571 MAX 0.347961 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52153.2 LDB: =============== DONE WITH MIGRATION ================ 52153.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44078000 94.0143 83.5682 5.37561 83.5682 115.947 168.054 5.37561 168.054 401.974 GPRESSURE: 44078000 82.679 187.956 -135.576 83.5304 117.877 328.884 99.5106 -95.4856 422.918 PRESSAVG: 44078000 22.0263 -19.6834 -22.879 -19.6834 -21.0369 -63.178 -22.879 -63.178 2.28972 GPRESSAVG: 44078000 24.2447 -19.6572 -23.0135 -21.0092 -22.0431 -63.6903 -24.3623 -62.0628 1.36508 TIMING: 44078000 CPU: 52153.6, 0.00969822/step Wall: 52153.6, 0.00969822/step, 15.9536 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44078000 1896.0735 10485.1787 6907.4472 84.2928 -81355.2580 604.8522 0.0000 0.0000 24420.5931 -36956.8205 310.3401 -61377.4136 -36777.2660 311.0382 203.9787 207.8248 351947.7393 1.0931 1.1889 PRESSURE: 44078500 195.798 118.07 28.6092 118.07 -73.6863 5.02479 28.6092 5.02479 79.2649 GPRESSURE: 44078500 197.168 117.235 -147.066 32.9526 -112.447 64.328 -6.37497 -111.147 123.473 PRESSAVG: 44078500 -61.1974 29.5526 -69.8905 29.5526 -5.98115 15.7386 -69.8905 15.7386 3.01997 GPRESSAVG: 44078500 -62.3413 30.4556 -69.5927 28.9201 -6.028 14.4778 -72.8775 14.1255 3.15677 TIMING: 44078500 CPU: 52158.4, 0.00968113/step Wall: 52158.4, 0.00968112/step, 15.9241 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44078500 1865.1784 10355.8155 6872.2664 96.5740 -81351.9583 670.8456 0.0000 0.0000 24536.3268 -36954.9517 311.8108 -61491.2785 -36777.2910 310.2352 67.1255 69.3980 351705.5186 -21.3862 -21.7375 PRESSURE: 44079000 595.112 204.355 -250.482 204.355 -352.727 67.4546 -250.482 67.4546 -172.082 GPRESSURE: 44079000 571.221 500.942 -190.154 281.715 -189.31 154.624 -78.0423 27.9959 -156.21 PRESSAVG: 44079000 51.3249 -12.7154 -7.20625 -12.7154 -27.7481 -16.3364 -7.20625 -16.3364 1.51767 GPRESSAVG: 44079000 49.6746 -12.7574 -6.89335 -10.9789 -27.2442 -14.0266 -7.74367 -17.1835 3.31293 TIMING: 44079000 CPU: 52163.3, 0.00970844/step Wall: 52163.3, 0.00970844/step, 15.9677 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44079000 1932.6872 10372.6069 6939.9182 102.1523 -81269.5474 493.4547 0.0000 0.0000 24457.4592 -36971.2689 310.8086 -61428.7281 -36787.3125 310.7800 23.4342 75.2339 350797.3918 8.3648 8.5811 LDB: ============= START OF LOAD BALANCING ============== 52168.3 LDB: ============== END OF LOAD BALANCING =============== 52168.3 LDB: =============== DONE WITH MIGRATION ================ 52168.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52168.7 LDB: Largest compute 2463 load 0.041641 is 12.6% of average load 0.329367 LDB: Average compute 0.012427 is 3.8% of average load 0.329367 LDB: TIME 52168.7 LOAD: AVG 0.329367 MAX 0.360357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52168.7 LOAD: AVG 0.329367 MAX 0.360357 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52168.7 LOAD: AVG 0.329367 MAX 0.345926 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52168.7 LDB: =============== DONE WITH MIGRATION ================ 52168.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44079500 22.8041 -152.608 -2.37597 -152.608 -22.2179 -26.2885 -2.37597 -26.2885 -140.023 GPRESSURE: 44079500 17.0391 -141.314 -21.7285 -208.819 6.75475 154.897 15.3622 -230.213 -124.588 PRESSAVG: 44079500 11.6725 3.57221 -17.2635 3.57221 -8.42629 19.507 -17.2635 19.507 -5.66956 GPRESSAVG: 44079500 12.205 5.45591 -17.9777 2.88491 -10.5298 18.2925 -15.9964 16.7056 -6.67407 TIMING: 44079500 CPU: 52168.1, 0.00968427/step Wall: 52168.1, 0.00968427/step, 15.9266 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44079500 1897.1398 10535.2178 6863.5638 95.6719 -81432.6112 498.8879 0.0000 0.0000 24496.0556 -37046.0744 311.2991 -61542.1300 -36869.0481 309.7990 -46.4790 -33.5979 351593.7040 -0.8078 -1.6663 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 -83.1651 -75.4883 32.0386 -75.4883 -104.709 -270.372 32.0386 -270.372 38.9991 GPRESSURE: 44080000 -131.103 6.51903 102.437 -41.5754 -164.897 -477.052 44.7603 -25.6666 172.606 PRESSAVG: 44080000 3.38926 -53.8375 -6.47079 -53.8375 27.5726 -38.8942 -6.47079 -38.8942 16.0607 GPRESSAVG: 44080000 2.16219 -55.09 -6.64897 -53.7626 26.7427 -41.2267 -9.16992 -39.4905 17.5113 TIMING: 44080000 CPU: 52173, 0.00970889/step Wall: 52173, 0.00970889/step, 15.9657 hours remaining, 3945.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44080000 1916.6640 10506.1586 6859.9256 83.9966 -81223.6673 643.4179 0.0000 0.0000 24286.3876 -36927.1169 308.6346 -61213.5046 -36755.0597 310.6752 -49.6249 -41.1315 351574.5261 15.6742 15.4721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44080000 PRESSURE: 44080500 164.329 -96.7512 -69.4898 -96.7512 -123.366 -221.597 -69.4898 -221.597 178.001 GPRESSURE: 44080500 225.023 -131.728 -162.468 17.1222 -206.124 -317.871 112.525 -211.493 283.656 PRESSAVG: 44080500 -13.5161 -20.1723 -31.3689 -20.1723 -1.69644 -19.1018 -31.3689 -19.1018 -2.62865 GPRESSAVG: 44080500 -10.1516 -23.2039 -30.1565 -20.0818 -0.791205 -20.0052 -30.5701 -19.5175 -2.92023 TIMING: 44080500 CPU: 52177.8, 0.00969933/step Wall: 52177.8, 0.00969933/step, 15.9487 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44080500 1870.7378 10539.5092 6920.3650 95.0119 -81501.6495 623.4583 0.0000 0.0000 24285.9748 -37166.5925 308.6293 -61452.5672 -36983.8888 310.5468 72.9878 100.8515 351002.0038 -5.9471 -4.6210 LDB: ============= START OF LOAD BALANCING ============== 52183.9 LDB: ============== END OF LOAD BALANCING =============== 52183.9 LDB: =============== DONE WITH MIGRATION ================ 52183.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52184.2 LDB: Largest compute 95 load 0.041365 is 12.5% of average load 0.329947 LDB: Average compute 0.012440 is 3.8% of average load 0.329947 LDB: TIME 52184.2 LOAD: AVG 0.329947 MAX 0.349781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52184.2 LOAD: AVG 0.329947 MAX 0.349781 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52184.2 LOAD: AVG 0.329947 MAX 0.349539 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52184.3 LDB: =============== DONE WITH MIGRATION ================ 52184.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44081000 -625.307 -186.469 -368.903 -186.469 -330.188 -14.8905 -368.903 -14.8905 -605.011 GPRESSURE: 44081000 -599.836 -91.2918 -230.21 -235.861 -297.472 62.0884 -479.971 79.4474 -539.736 PRESSAVG: 44081000 -27.293 4.92978 -34.6771 4.92978 75.7826 -54.3247 -34.6771 -54.3247 -3.00318 GPRESSAVG: 44081000 -26.0157 5.78859 -34.1079 4.7327 75.3201 -53.338 -36.3594 -55.5754 -4.0892 TIMING: 44081000 CPU: 52182.6, 0.00967216/step Wall: 52182.6, 0.00967216/step, 15.9026 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44081000 1930.6182 10448.5776 6927.1959 98.9289 -81541.9944 407.7939 0.0000 0.0000 24469.9208 -37258.9590 310.9669 -61728.8798 -37084.2429 310.0037 -520.1686 -479.0146 351168.1012 15.1622 15.0717 PRESSURE: 44081500 -555.772 -205.514 -134.645 -205.514 231.838 -33.6778 -134.645 -33.6778 -359.856 GPRESSURE: 44081500 -385.119 -224.727 -71.0126 -228.188 151.945 82.2283 47.7777 12.0283 -396.148 PRESSAVG: 44081500 -37.2715 37.8126 50.625 37.8126 34.0556 4.17177 50.625 4.17177 30.5492 GPRESSAVG: 44081500 -37.0019 36.2853 51.5712 37.6537 31.1086 3.76484 51.7383 6.32108 31.5365 TIMING: 44081500 CPU: 52187.4, 0.00960085/step Wall: 52187.4, 0.00960085/step, 15.7841 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44081500 1904.1302 10418.9478 6898.9104 89.7506 -81656.8467 693.6302 0.0000 0.0000 24398.6601 -37252.8174 310.0613 -61651.4775 -37070.3119 310.1292 -227.9300 -209.7740 350908.0883 9.1111 8.5477 PRESSURE: 44082000 475.778 349.638 146.296 349.638 81.6034 -79.1822 146.296 -79.1822 -83.0352 GPRESSURE: 44082000 398.596 272.952 178.301 555.686 87.3425 9.28177 86.6058 -326.442 25.697 PRESSAVG: 44082000 46.0158 35.8157 -13.3515 35.8157 -16.6627 -28.8481 -13.3515 -28.8481 2.06021 GPRESSAVG: 44082000 45.4853 34.4844 -14.3874 37.139 -13.8011 -29.2947 -13.6457 -28.8445 1.63718 TIMING: 44082000 CPU: 52192.2, 0.00961496/step Wall: 52192.2, 0.00961496/step, 15.8059 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44082000 1875.4114 10351.3800 6901.7166 99.5660 -81655.2370 641.9222 0.0000 0.0000 24347.7176 -37437.5233 309.4140 -61785.2409 -37261.1859 309.0306 158.1154 170.5451 350639.7671 10.4711 11.1071 PRESSURE: 44082500 -13.8049 -185.051 219.424 -185.051 -790.742 -20.7365 219.424 -20.7365 484.098 GPRESSURE: 44082500 -53.7035 -153.324 40.3973 -112.425 -558.211 38.3694 172.072 -209.08 327.639 PRESSAVG: 44082500 -41.7666 -11.1682 -16.4723 -11.1682 -13.4513 -13.6011 -16.4723 -13.6011 -32.4801 GPRESSAVG: 44082500 -42.1807 -13.1345 -14.9759 -12.281 -12.0128 -14.4946 -17.6953 -13.658 -33.7554 TIMING: 44082500 CPU: 52197.1, 0.00967688/step Wall: 52197.1, 0.00967688/step, 15.9064 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44082500 1945.0840 10444.9045 6889.3243 91.5593 -81288.0245 714.5957 0.0000 0.0000 24271.1408 -36931.4160 308.4408 -61202.5568 -36755.6999 309.2352 -106.8162 -94.7582 351154.7743 -29.2327 -29.3163 LDB: ============= START OF LOAD BALANCING ============== 52199.3 LDB: ============== END OF LOAD BALANCING =============== 52199.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52199.3 LDB: ============= START OF LOAD BALANCING ============== 52199.7 LDB: Largest compute 2515 load 0.042530 is 12.9% of average load 0.328743 LDB: Average compute 0.012440 is 3.8% of average load 0.328743 LDB: TIME 52199.7 LOAD: AVG 0.328743 MAX 0.353862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52199.7 LOAD: AVG 0.328743 MAX 0.353862 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52199.7 LOAD: AVG 0.328743 MAX 0.348077 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52199.7 LDB: =============== DONE WITH MIGRATION ================ 52199.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44083000 212.686 -253.905 -304.778 -253.905 837.632 -43.7305 -304.778 -43.7305 403.421 GPRESSURE: 44083000 157.931 -327.012 -296.213 -210.506 789.403 76.2778 -291.709 127.792 544.396 PRESSAVG: 44083000 45.0268 0.335848 -32.894 0.335848 -83.1966 -16.9845 -32.894 -16.9845 28.7435 GPRESSAVG: 44083000 45.3084 1.38982 -33.3423 0.238156 -83.1265 -17.8781 -33.6617 -14.9971 28.5465 TIMING: 44083000 CPU: 52201.9, 0.00966841/step Wall: 52201.9, 0.00966841/step, 15.8911 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44083000 1930.0016 10517.5620 6878.4349 83.9581 -81532.6405 723.4386 0.0000 0.0000 24543.5452 -36855.7002 311.9026 -61399.2453 -36679.3461 311.0837 484.5796 497.2431 349227.0571 -3.1421 -3.0905 PRESSURE: 44083500 -64.6095 -711.878 -433.971 -711.878 -915.616 17.0372 -433.971 17.0372 -176.23 GPRESSURE: 44083500 -224.72 -690.358 -426.177 -690.025 -709.728 159.258 -401.196 -89.3374 -222.363 PRESSAVG: 44083500 50.6687 -75.2211 -75.8986 -75.2211 -28.9347 -66.1882 -75.8986 -66.1882 21.7686 GPRESSAVG: 44083500 50.3052 -76.7099 -76.4798 -75.4711 -29.288 -64.7278 -75.5877 -68.0987 22.1097 TIMING: 44083500 CPU: 52206.8, 0.0096715/step Wall: 52206.8, 0.0096715/step, 15.8948 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44083500 1948.6301 10467.8852 6944.0818 105.0441 -81447.1849 580.2910 0.0000 0.0000 24484.2987 -36916.9541 311.1497 -61401.2528 -36753.5828 310.6644 -385.4853 -385.6035 349879.5541 14.5009 14.3756 PRESSURE: 44084000 -241.451 -185.041 153.874 -185.041 78.5632 76.6533 153.874 76.6533 463.916 GPRESSURE: 44084000 -155.524 -243.727 74.6196 -127.633 112.94 49.4667 118.821 34.1493 399.331 PRESSAVG: 44084000 0.835175 -53.074 -2.05889 -53.074 -9.63867 -62.7685 -2.05889 -62.7685 -23.504 GPRESSAVG: 44084000 2.0357 -52.1559 -2.14235 -55.7709 -9.57715 -61.9063 -1.16085 -64.4524 -24.4045 TIMING: 44084000 CPU: 52211.6, 0.00971901/step Wall: 52211.6, 0.00971901/step, 15.9716 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44084000 1887.3116 10387.3726 6879.9094 89.8911 -81614.3892 641.5564 0.0000 0.0000 24567.7892 -37160.5590 312.2107 -61728.3482 -36971.8369 310.4218 100.3429 118.9158 350505.1235 -10.7692 -10.6487 LDB: ============= START OF LOAD BALANCING ============== 52214.8 LDB: ============== END OF LOAD BALANCING =============== 52214.8 LDB: =============== DONE WITH MIGRATION ================ 52214.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52215.2 LDB: Largest compute 2515 load 0.044348 is 13.4% of average load 0.331388 LDB: Average compute 0.012490 is 3.8% of average load 0.331388 LDB: TIME 52215.2 LOAD: AVG 0.331388 MAX 0.360643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52215.2 LOAD: AVG 0.331388 MAX 0.360643 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52215.2 LOAD: AVG 0.331388 MAX 0.350927 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52215.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52215.2 PRESSURE: 44084500 376.581 -131.267 241.2 -131.267 12.6009 92.5241 241.2 92.5241 -479.991 GPRESSURE: 44084500 347.505 -292.928 243.568 -270.878 -12.554 62.8357 184.36 80.6667 -439.435 PRESSAVG: 44084500 -12.2446 -21.3779 5.67478 -21.3779 11.3889 -4.12489 5.67478 -4.12489 3.47746 GPRESSAVG: 44084500 -12.724 -21.1652 6.04378 -18.5692 12.7897 -4.5677 5.54342 -4.1935 1.57051 TIMING: 44084500 CPU: 52216.4, 0.00966736/step Wall: 52216.4, 0.00966736/step, 15.8854 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44084500 1872.5355 10458.1725 6865.9821 78.3651 -81861.3383 930.0222 0.0000 0.0000 24439.6783 -37216.5828 310.5826 -61656.2611 -37032.4097 309.6517 -30.2695 -34.8282 351596.4705 0.8739 0.5454 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 -465.457 100.943 -375.5 100.943 -415.089 -15.1601 -375.5 -15.1601 -616.007 GPRESSURE: 44085000 -518.603 209.26 -370.247 -13.4147 -380.973 -82.235 -287.081 -202.082 -520.122 PRESSAVG: 44085000 12.2886 42.4574 -61.5704 42.4574 -11.3183 29.6854 -61.5704 29.6854 7.48736 GPRESSAVG: 44085000 14.309 43.2043 -63.2865 39.3901 -10.5216 30.6882 -62.6245 29.8283 6.1151 TIMING: 44085000 CPU: 52221.3, 0.00961385/step Wall: 52221.3, 0.00961385/step, 15.7961 hours remaining, 3945.199219 MB of memory 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 1934.9899 10451.7274 6877.4238 92.3389 -81116.4846 432.8777 0.0000 0.0000 24400.4140 -36926.7130 310.0836 -61327.1270 -36744.7692 309.3906 -498.8512 -473.2324 350834.6157 2.8192 3.3008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44085000 PRESSURE: 44085500 -513.633 -116.615 53.6963 -116.615 -530.957 -288.217 53.6963 -288.217 17.9248 GPRESSURE: 44085500 -573.618 -83.9599 -60.8445 -72.8642 -382.528 -365.73 135.686 -208.824 2.3023 PRESSAVG: 44085500 -34.7892 -42.6189 -25.6405 -42.6189 28.6065 -25.3021 -25.6405 -25.3021 3.98207 GPRESSAVG: 44085500 -32.9152 -42.3651 -26.3814 -42.6866 29.0535 -26.6831 -26.0935 -23.6656 2.37788 TIMING: 44085500 CPU: 52226, 0.00958653/step Wall: 52226, 0.00958653/step, 15.7499 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44085500 1872.4328 10525.2247 6928.5467 88.2727 -81073.2460 400.4323 0.0000 0.0000 24216.7459 -37041.5908 307.7496 -61258.3367 -36872.7110 310.6244 -342.2217 -317.9479 350506.7735 -0.7335 -0.4946 LDB: ============= START OF LOAD BALANCING ============== 52230.2 LDB: ============== END OF LOAD BALANCING =============== 52230.2 LDB: =============== DONE WITH MIGRATION ================ 52230.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52230.6 LDB: Largest compute 2515 load 0.042895 is 13.0% of average load 0.330047 LDB: Average compute 0.012454 is 3.8% of average load 0.330047 LDB: TIME 52230.6 LOAD: AVG 0.330047 MAX 0.366238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52230.6 LOAD: AVG 0.330047 MAX 0.366238 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52230.6 LOAD: AVG 0.330047 MAX 0.349063 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52230.6 LDB: =============== DONE WITH MIGRATION ================ 52230.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44086000 -399.122 -72.6517 16.5884 -72.6517 147.44 -83.6546 16.5884 -83.6546 829.804 GPRESSURE: 44086000 -241.7 2.05662 49.0019 -108.116 74.1488 -10.9736 100.315 -114.133 767.068 PRESSAVG: 44086000 -28.0542 -58.0922 2.17515 -58.0922 1.72543 -50.7882 2.17515 -50.7882 0.600117 GPRESSAVG: 44086000 -26.6647 -56.5993 2.78611 -58.9719 2.9612 -49.4129 0.1698 -54.1637 0.380616 TIMING: 44086000 CPU: 52230.9, 0.00970345/step Wall: 52230.9, 0.00970345/step, 15.9406 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44086000 1897.9000 10420.2673 6981.0825 86.8244 -81603.0146 782.4870 0.0000 0.0000 24525.6665 -36908.7869 311.6754 -61434.4533 -36725.4750 310.0044 192.7074 199.8389 349751.1428 -8.5762 -7.7743 PRESSURE: 44086500 468.784 -44.2785 25.1628 -44.2785 8.04752 -192.601 25.1628 -192.601 596.824 GPRESSURE: 44086500 383.064 -63.544 134.309 64.5013 49.4381 -310.12 -29.4448 -50.3503 677.918 PRESSAVG: 44086500 18.9716 -46.457 -65.9752 -46.457 -28.8227 -41.3108 -65.9752 -41.3108 10.3655 GPRESSAVG: 44086500 19.4938 -46.5968 -64.6732 -44.7485 -29.2269 -38.8024 -64.9304 -42.6331 10.9972 TIMING: 44086500 CPU: 52235.7, 0.00967783/step Wall: 52235.7, 0.00967783/step, 15.8972 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44086500 1897.5418 10511.5404 6906.8156 86.6536 -81505.5379 641.8092 0.0000 0.0000 24377.6364 -37083.5408 309.7942 -61461.1772 -36900.5196 311.4252 357.8853 370.1402 349407.5190 0.1715 0.4213 PRESSURE: 44087000 117.331 157.509 -271.197 157.509 92.9463 178.807 -271.197 178.807 71.9299 GPRESSURE: 44087000 166.541 171.48 -171.659 90.158 194.381 66.5098 -270.979 148.91 -15.7955 PRESSAVG: 44087000 31.9271 -61.5216 -5.33579 -61.5216 -44.6633 -23.7408 -5.33579 -23.7408 16.8738 GPRESSAVG: 44087000 31.6017 -62.4255 -6.74983 -61.7271 -44.4335 -23.6212 -3.47886 -22.5204 15.8112 TIMING: 44087000 CPU: 52240.6, 0.00970751/step Wall: 52240.6, 0.00970751/step, 15.9446 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44087000 1881.9993 10412.2673 6938.9749 86.8746 -81557.2734 610.0780 0.0000 0.0000 24381.0219 -37246.0575 309.8372 -61627.0794 -37069.7237 309.4461 94.0691 115.0423 349176.9986 1.3792 0.9931 LDB: ============= START OF LOAD BALANCING ============== 52245.7 LDB: ============== END OF LOAD BALANCING =============== 52245.7 LDB: =============== DONE WITH MIGRATION ================ 52245.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52246.1 LDB: Largest compute 2515 load 0.043745 is 13.3% of average load 0.329465 LDB: Average compute 0.012480 is 3.8% of average load 0.329465 LDB: TIME 52246.1 LOAD: AVG 0.329465 MAX 0.352652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52246.1 LOAD: AVG 0.329465 MAX 0.352652 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52246.1 LOAD: AVG 0.329465 MAX 0.348243 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52246.1 LDB: =============== DONE WITH MIGRATION ================ 52246.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44087500 40.513 -248.375 -506.071 -248.375 -188.523 -67.9357 -506.071 -67.9357 -765.094 GPRESSURE: 44087500 59.9005 -142.83 -419.829 -298.929 -263.965 -172.288 -391.617 79.6991 -664.362 PRESSAVG: 44087500 6.5968 9.55112 -54.2907 9.55112 -61.9669 14.1849 -54.2907 14.1849 22.4473 GPRESSAVG: 44087500 8.26503 9.60551 -53.1349 8.01883 -60.472 14.5281 -56.8473 13.7065 22.8355 TIMING: 44087500 CPU: 52245.4, 0.00968733/step Wall: 52245.4, 0.00968733/step, 15.9101 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44087500 1844.0328 10577.0984 6919.3348 92.1222 -81675.6752 561.6697 0.0000 0.0000 24382.7306 -37298.6868 309.8589 -61681.4174 -37120.1254 309.3162 -304.3680 -289.4755 350516.0696 -10.9743 -9.7905 PRESSURE: 44088000 403.551 41.756 43.4779 41.756 503.911 30.9868 43.4779 30.9868 740.151 GPRESSURE: 44088000 299.177 -90.4644 -0.936329 51.7587 680.876 238.468 34.6944 164.864 727.421 PRESSAVG: 44088000 12.9006 17.9533 -81.926 17.9533 13.1869 -57.804 -81.926 -57.804 -9.41437 GPRESSAVG: 44088000 10.404 20.4118 -82.9398 17.7999 11.0814 -57.5839 -81.9524 -58.1416 -11.3457 TIMING: 44088000 CPU: 52250.3, 0.00965022/step Wall: 52250.3, 0.00965022/step, 15.8478 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44088000 1926.8378 10410.4958 6842.7599 98.1960 -81964.8354 964.5838 0.0000 0.0000 24371.7671 -37350.1951 309.7196 -61721.9621 -37175.1809 309.7158 549.2045 569.1583 348128.4476 5.5577 3.3799 PRESSURE: 44088500 701.918 336.42 -46.1051 336.42 71.4896 -91.7532 -46.1051 -91.7532 -279.485 GPRESSURE: 44088500 638.255 192.681 24.9386 312.89 44.5342 -72.1813 -97.1189 3.18457 -74.6503 PRESSAVG: 44088500 33.0259 -12.171 -76.992 -12.171 -32.0386 6.95201 -76.992 6.95201 14.8672 GPRESSAVG: 44088500 33.6134 -14.026 -76.9918 -10.7306 -31.6061 6.00304 -75.6129 5.48655 14.7768 TIMING: 44088500 CPU: 52255.1, 0.00958745/step Wall: 52255.1, 0.00958745/step, 15.7434 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44088500 1849.3380 10540.9243 6862.1488 94.5871 -81311.1447 539.9576 0.0000 0.0000 24160.3821 -37263.8068 307.0333 -61424.1888 -37092.4507 309.2158 164.6410 202.7130 349736.5089 5.2848 5.5947 LDB: ============= START OF LOAD BALANCING ============== 52261.1 LDB: ============== END OF LOAD BALANCING =============== 52261.1 LDB: =============== DONE WITH MIGRATION ================ 52261.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52261.5 LDB: Largest compute 2862 load 0.039986 is 12.1% of average load 0.330800 LDB: Average compute 0.012479 is 3.8% of average load 0.330800 LDB: TIME 52261.5 LOAD: AVG 0.3308 MAX 0.35512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52261.5 LOAD: AVG 0.3308 MAX 0.35512 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52261.5 LOAD: AVG 0.3308 MAX 0.35042 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52261.5 LDB: =============== DONE WITH MIGRATION ================ 52261.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44089000 12.2487 160.652 -154.537 160.652 -218.608 -318.402 -154.537 -318.402 -92.582 GPRESSURE: 44089000 65.0403 -64.1432 -102.305 59.7684 -206.688 -211.32 -87.3655 -213.557 -68.8406 PRESSAVG: 44089000 73.0588 32.8361 -54.1169 32.8361 -45.859 -28.428 -54.1169 -28.428 55.9356 GPRESSAVG: 44089000 73.7217 32.901 -52.5513 31.4021 -45.9827 -28.9454 -52.7266 -31.1105 55.1221 TIMING: 44089000 CPU: 52259.9, 0.00961372/step Wall: 52259.9, 0.00961372/step, 15.7852 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44089000 1938.1255 10533.4466 6922.4788 95.2009 -81344.2497 512.1649 0.0000 0.0000 24232.6902 -37110.1428 307.9522 -61342.8330 -36930.8790 309.7267 -99.6472 -70.1627 349423.0900 27.7118 27.6204 PRESSURE: 44089500 -129.039 -114.339 77.23 -114.339 -770.505 -147.627 77.23 -147.627 134.461 GPRESSURE: 44089500 -242.662 -142.966 -73.8649 -266.151 -541.195 -145.192 341.857 -95.8916 91.2536 PRESSAVG: 44089500 -40.7114 2.0731 -8.53551 2.0731 64.9552 -55.4148 -8.53551 -55.4148 -6.10628 GPRESSAVG: 44089500 -40.2022 1.65577 -9.76976 1.68403 67.5082 -55.3333 -7.11738 -56.0995 -6.26278 TIMING: 44089500 CPU: 52264.7, 0.00964743/step Wall: 52264.7, 0.00964743/step, 15.8392 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44089500 1854.7218 10398.7818 6995.5482 88.0093 -81404.1409 326.7456 0.0000 0.0000 24387.4810 -37352.8533 309.9193 -61740.3342 -37175.1171 309.8143 -255.0277 -230.8680 350130.0566 6.0459 7.0144 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 -371.142 -266.375 66.4391 -266.375 -237.933 -27.8455 66.4391 -27.8455 233.474 GPRESSURE: 44090000 -185.889 -58.7232 40.2885 -183.001 -133.657 61.1507 50.8114 -75.4278 68.3831 PRESSAVG: 44090000 -10.2522 -5.1631 -30.2595 -5.1631 -18.9152 -14.0132 -30.2595 -14.0132 2.41891 GPRESSAVG: 44090000 -9.7064 -5.36768 -29.4199 -5.21828 -16.6147 -15.0151 -30.3866 -15.1945 2.09613 TIMING: 44090000 CPU: 52269.6, 0.00975044/step Wall: 52269.6, 0.00975044/step, 16.007 hours remaining, 3945.199219 MB of memory 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 1953.2515 10488.0752 6931.5231 87.7611 -81593.2760 550.6646 0.0000 0.0000 24493.2483 -37088.7521 311.2634 -61582.0004 -36914.8731 308.9160 -125.2005 -83.7210 350337.0788 -8.9162 -8.0750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44090000 PRESSURE: 44090500 95.3325 -319.845 -63.7256 -319.845 -47.5263 -166.062 -63.7256 -166.062 346.805 GPRESSURE: 44090500 74.6647 -218.774 -58.2761 -336.16 -64.2319 -38.3109 156.487 -313.093 415.934 PRESSAVG: 44090500 -23.7245 58.6837 -52.4622 58.6837 22.9651 6.26628 -52.4622 6.26628 -0.0927426 GPRESSAVG: 44090500 -25.9418 60.4828 -53.832 56.7499 23.2617 5.53238 -54.4144 7.20829 0.623851 TIMING: 44090500 CPU: 52274.4, 0.00961296/step Wall: 52274.4, 0.00961296/step, 15.7799 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44090500 1959.1233 10534.3606 6936.6671 83.2043 -81329.1775 751.1135 0.0000 0.0000 24422.2637 -36642.4451 310.3613 -61064.7087 -36470.9139 310.4867 131.5371 142.1224 350179.9092 -0.2841 -0.6854 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 ============== 52276.9 LDB: Largest compute 2528 load 0.040704 is 12.4% of average load 0.329443 LDB: Average compute 0.012433 is 3.8% of average load 0.329443 LDB: TIME 52276.9 LOAD: AVG 0.329443 MAX 0.351663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52276.9 LOAD: AVG 0.329443 MAX 0.351663 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52276.9 LOAD: AVG 0.329443 MAX 0.348449 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52277 LDB: =============== DONE WITH MIGRATION ================ 52277 Info: useSync: 1 useProxySync: 0 PRESSURE: 44091000 -96.6608 103.817 -322.937 103.817 -13.5026 119.764 -322.937 119.764 -41.9746 GPRESSURE: 44091000 -38.6604 -0.123162 -279.577 105.617 46.2924 59.0212 -149.595 179.736 -75.1392 PRESSAVG: 44091000 33.0537 -3.54043 -4.74597 -3.54043 -61.562 106.891 -4.74597 106.891 5.77794 GPRESSAVG: 44091000 32.9826 -0.61829 -4.58601 -5.15331 -60.4343 106.886 -4.93989 107.623 5.48432 TIMING: 44091000 CPU: 52279.2, 0.00970944/step Wall: 52279.2, 0.00970944/step, 15.937 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44091000 1938.2629 10378.8332 6904.8993 87.1770 -81268.5427 624.6378 0.0000 0.0000 24304.9732 -37029.7592 308.8708 -61334.7325 -36845.6861 310.9056 -50.7127 -22.5024 352602.0693 -7.5768 -7.3224 PRESSURE: 44091500 -194.798 -107.164 16.1235 -107.164 -67.4703 -169.364 16.1235 -169.364 -124.189 GPRESSURE: 44091500 -186.337 -60.6527 -48.3102 -109.461 -56.542 -23.7877 305.76 -67.0582 -142.588 PRESSAVG: 44091500 -20.4229 19.6555 7.55833 19.6555 -23.6989 33.1823 7.55833 33.1823 -7.48125 GPRESSAVG: 44091500 -19.782 16.8076 8.31735 21.2633 -26.6317 35.02 6.56136 32.0528 -7.03244 TIMING: 44091500 CPU: 52284.1, 0.00965332/step Wall: 52284.1, 0.00965331/step, 15.8435 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44091500 1874.1174 10500.6848 6937.3898 87.6868 -81566.9951 709.5045 0.0000 0.0000 24224.5994 -37233.0123 307.8494 -61457.6117 -37060.1228 309.1983 -128.8192 -128.4892 351780.8903 -17.2010 -17.8154 PRESSURE: 44092000 -252.145 87.1158 -23.9744 87.1158 148.834 249.631 -23.9744 249.631 191.346 GPRESSURE: 44092000 -158.573 -40.4673 -136.551 -53.3056 56.1679 294.48 16.747 92.9141 209.794 PRESSAVG: 44092000 -26.3448 -41.2416 7.49384 -41.2416 13.5204 39.0785 7.49384 39.0785 -13.0121 GPRESSAVG: 44092000 -25.7403 -41.2731 6.8592 -41.9153 12.5477 38.8751 7.50602 38.5787 -14.0106 TIMING: 44092000 CPU: 52288.9, 0.00970462/step Wall: 52288.9, 0.00970462/step, 15.9264 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44092000 1880.5404 10445.0257 6907.8072 90.0102 -81512.1062 723.6856 0.0000 0.0000 24503.6009 -36961.4362 311.3949 -61465.0371 -36786.0305 310.1206 29.3449 35.7962 349658.4343 -8.6121 -9.0677 LDB: ============= START OF LOAD BALANCING ============== 52292.1 LDB: ============== END OF LOAD BALANCING =============== 52292.1 LDB: =============== DONE WITH MIGRATION ================ 52292.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52292.4 LDB: Largest compute 2552 load 0.040712 is 12.3% of average load 0.330287 LDB: Average compute 0.012464 is 3.8% of average load 0.330287 LDB: TIME 52292.5 LOAD: AVG 0.330287 MAX 0.355554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52292.5 LOAD: AVG 0.330287 MAX 0.355554 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52292.5 LOAD: AVG 0.330287 MAX 0.349015 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52292.5 LDB: =============== DONE WITH MIGRATION ================ 52292.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44092500 316.621 206.079 120.2 206.079 73.5987 40.9464 120.2 40.9464 -10.1049 GPRESSURE: 44092500 276.112 219.686 74.8674 46.7533 183.482 69.693 -63.28 155.556 -78.9086 PRESSAVG: 44092500 -17.4342 -35.3554 0.733201 -35.3554 1.39751 10.7919 0.733201 10.7919 -15.2696 GPRESSAVG: 44092500 -18.7543 -34.7745 1.46738 -34.8906 0.766365 11.8624 1.22408 11.6714 -16.3636 TIMING: 44092500 CPU: 52293.8, 0.00973347/step Wall: 52293.8, 0.00973347/step, 15.9724 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44092500 1958.8384 10563.3455 6935.5201 91.8360 -81444.3501 542.8784 0.0000 0.0000 24543.1858 -36808.7458 311.8980 -61351.9317 -36634.4441 310.4386 126.7048 126.8952 351993.9228 -10.4354 -11.4505 PRESSURE: 44093000 549.861 98.0495 13.4409 98.0495 269.338 -169.643 13.4409 -169.643 -117.009 GPRESSURE: 44093000 575.5 -37.458 69.5487 144.163 360.586 -105.161 -178.058 -271.437 -144.792 PRESSAVG: 44093000 41.4505 -49.5832 0.995251 -49.5832 -5.00632 2.21365 0.995251 2.21365 -7.01772 GPRESSAVG: 44093000 40.916 -46.6148 3.5206 -49.1986 -4.97698 1.55572 -1.19104 3.11535 -6.50623 TIMING: 44093000 CPU: 52298.6, 0.00968375/step Wall: 52298.6, 0.00968375/step, 15.8894 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44093000 1877.3928 10414.7376 6880.9384 99.0309 -81533.4378 749.1968 0.0000 0.0000 24604.1706 -36907.9708 312.6730 -61512.1413 -36734.4682 310.8449 234.0635 263.7649 351446.6711 9.8088 9.8109 PRESSURE: 44093500 -257.188 96.5318 -320.533 96.5318 -70.5172 166.263 -320.533 166.263 -83.307 GPRESSURE: 44093500 -223.048 -59.4778 -348.247 69.6494 -57.5769 121.699 -202.765 45.2452 -23.7795 PRESSAVG: 44093500 3.33912 -66.11 -31.8463 -66.11 22.2987 2.77465 -31.8463 2.77465 -2.88241 GPRESSAVG: 44093500 4.95413 -67.5619 -32.9151 -64.9592 22.9231 4.46875 -30.0018 2.063 -2.77734 TIMING: 44093500 CPU: 52303.4, 0.00962314/step Wall: 52303.4, 0.00962314/step, 15.7886 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44093500 1894.7570 10479.3133 6823.1394 85.1806 -81552.9495 666.2227 0.0000 0.0000 24607.2582 -36997.0785 312.7122 -61604.3367 -36812.7151 310.6049 -137.0042 -101.4682 352415.4425 7.5852 8.3666 LDB: ============= START OF LOAD BALANCING ============== 52307.5 LDB: ============== END OF LOAD BALANCING =============== 52307.5 LDB: =============== DONE WITH MIGRATION ================ 52307.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52307.9 LDB: Largest compute 135 load 0.039276 is 11.9% of average load 0.328979 LDB: Average compute 0.012460 is 3.8% of average load 0.328979 LDB: TIME 52307.9 LOAD: AVG 0.328979 MAX 0.35546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52307.9 LOAD: AVG 0.328979 MAX 0.35546 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52307.9 LOAD: AVG 0.328979 MAX 0.347682 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52307.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52307.9 PRESSURE: 44094000 534.433 -284.112 59.7387 -284.112 229.68 104.052 59.7387 104.052 -7.39996 GPRESSURE: 44094000 567.167 -225.237 9.8 -212.107 290.406 85.3418 68.8586 175.164 -109.663 PRESSAVG: 44094000 -53.6733 -66.166 -25.9987 -66.166 25.9098 -45.8912 -25.9987 -45.8912 -3.15932 GPRESSAVG: 44094000 -52.81 -63.7634 -25.6954 -69.8306 25.9271 -46.2645 -26.705 -46.5057 -2.93989 TIMING: 44094000 CPU: 52308.2, 0.00963152/step Wall: 52308.2, 0.00963152/step, 15.801 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44094000 1878.7292 10429.6714 6916.3928 80.8942 -81867.5329 848.7218 0.0000 0.0000 24479.2057 -37233.9179 311.0849 -61713.1235 -37052.7963 309.7666 252.2376 249.3033 351620.3715 -10.3076 -9.9409 PRESSURE: 44094500 431.182 -184.563 -221.944 -184.563 -192.851 40.3703 -221.944 40.3703 193.467 GPRESSURE: 44094500 273.866 -154.923 -118.092 27.3648 -63.5762 -5.11445 -265.444 -15.2926 299.889 PRESSAVG: 44094500 -81.0614 9.7997 -7.777 9.7997 75.1869 37.7452 -7.777 37.7452 -5.63365 GPRESSAVG: 44094500 -82.3888 12.324 -7.32468 10.7635 74.2552 37.2659 -6.03176 35.6838 -3.43779 TIMING: 44094500 CPU: 52313.1, 0.00968874/step Wall: 52313.1, 0.00968874/step, 15.8936 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44094500 1986.5617 10477.6230 6888.1348 90.1088 -81408.7267 619.9841 0.0000 0.0000 24231.2283 -37115.0860 307.9336 -61346.3144 -36934.0905 309.9891 143.9326 170.0599 351054.6939 -3.8360 -3.8571 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 -16.4206 -357.43 -251.816 -357.43 204.404 -58.1667 -251.816 -58.1667 -181.015 GPRESSURE: 44095000 -28.6273 -286.249 -291.457 -91.9093 197.58 1.41055 -455.047 211.709 -27.8367 PRESSAVG: 44095000 26.6761 -24.4376 -99.4675 -24.4376 -43.3996 43.4961 -99.4675 43.4961 -14.9962 GPRESSAVG: 44095000 28.3957 -26.2444 -99.6012 -23.414 -43.2984 44.3266 -99.6557 44.2843 -16.3032 TIMING: 44095000 CPU: 52317.9, 0.00970675/step Wall: 52317.9, 0.00970676/step, 15.9218 hours remaining, 3945.199219 MB of memory 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 1885.4561 10385.0830 6905.7822 86.1328 -81446.9815 613.1829 0.0000 0.0000 24199.1156 -37372.2289 307.5255 -61571.3445 -37193.8461 309.6412 2.3225 47.0385 351566.0542 -10.5732 -10.4020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44095000 LDB: ============= START OF LOAD BALANCING ============== 52323 LDB: ============== END OF LOAD BALANCING =============== 52323 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52323 LDB: ============= START OF LOAD BALANCING ============== 52323.4 LDB: Largest compute 2463 load 0.042245 is 12.9% of average load 0.328267 LDB: Average compute 0.012408 is 3.8% of average load 0.328267 LDB: TIME 52323.4 LOAD: AVG 0.328267 MAX 0.354306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52323.4 LOAD: AVG 0.328267 MAX 0.354306 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52323.4 LOAD: AVG 0.328267 MAX 0.347225 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52323.4 LDB: =============== DONE WITH MIGRATION ================ 52323.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44095500 -216.75 -201.407 -152.633 -201.407 -373.609 259.2 -152.633 259.2 544.741 GPRESSURE: 44095500 -45.4214 -42.0231 -80.8157 -354.78 -453.159 371.425 -94.2013 12.9298 497.153 PRESSAVG: 44095500 -37.9918 -33.8433 22.6911 -33.8433 37.4634 22.6081 22.6911 22.6081 -33.3781 GPRESSAVG: 44095500 -37.5544 -32.9385 24.6857 -32.8754 38.3027 23.4706 24.7825 25.3137 -32.4491 TIMING: 44095500 CPU: 52322.8, 0.00970887/step Wall: 52322.8, 0.00970887/step, 15.9239 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44095500 1867.7203 10344.2389 6934.0538 83.6626 -81371.9974 682.6369 0.0000 0.0000 24278.1214 -37181.5635 308.5295 -61459.6849 -37002.5532 308.5665 -15.2061 -0.4759 350883.5781 -11.3022 -10.5669 PRESSURE: 44096000 214.748 -215.349 125.97 -215.349 379.296 -149.975 125.97 -149.975 -227.31 GPRESSURE: 44096000 246.095 -212.195 166.145 -193.109 339.506 -90.7372 -11.8067 -317.35 -87.2705 PRESSAVG: 44096000 22.3216 -16.4889 28.7727 -16.4889 19.3235 60.9131 28.7727 60.9131 25.4635 GPRESSAVG: 44096000 23.0244 -18.2693 26.4866 -15.5047 17.7406 60.6217 28.3476 59.546 25.0681 TIMING: 44096000 CPU: 52327.6, 0.00962999/step Wall: 52327.6, 0.00963/step, 15.7932 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44096000 1876.0566 10365.9149 6911.6244 93.7045 -81847.4718 903.6877 0.0000 0.0000 24595.8171 -37100.6667 312.5668 -61696.4837 -36926.1667 309.1264 122.2446 166.1102 351147.8891 22.3695 21.9444 PRESSURE: 44096500 -231.79 122.83 165.805 122.83 -430.811 30.5567 165.805 30.5567 -157.495 GPRESSURE: 44096500 -167.149 179.521 177.134 216.508 -446.679 -28.6106 277.602 21.4386 -231.2 PRESSAVG: 44096500 -42.7656 -35.9713 10.5831 -35.9713 12.2282 27.3919 10.5831 27.3919 36.0342 GPRESSAVG: 44096500 -43.6179 -37.0912 9.67678 -35.3614 10.3517 27.3097 14.1919 29.3738 36.7207 TIMING: 44096500 CPU: 52332.4, 0.00964968/step Wall: 52332.4, 0.00964968/step, 15.8241 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44096500 1911.2522 10312.7752 6843.3964 85.7590 -81602.7632 733.4671 0.0000 0.0000 24633.7813 -37082.3320 313.0493 -61716.1133 -36897.6306 309.5117 -273.3652 -281.6760 351660.3346 1.8323 1.1515 LDB: ============= START OF LOAD BALANCING ============== 52338.5 LDB: ============== END OF LOAD BALANCING =============== 52338.5 LDB: =============== DONE WITH MIGRATION ================ 52338.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52338.9 LDB: Largest compute 2653 load 0.041512 is 12.7% of average load 0.327824 LDB: Average compute 0.012460 is 3.8% of average load 0.327824 LDB: TIME 52338.9 LOAD: AVG 0.327824 MAX 0.357527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52338.9 LOAD: AVG 0.327824 MAX 0.357527 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52338.9 LOAD: AVG 0.327824 MAX 0.346335 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52338.9 LDB: =============== DONE WITH MIGRATION ================ 52338.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44097000 -199.846 86.4174 -2.52992 86.4174 -395.488 53.9619 -2.52992 53.9619 22.6288 GPRESSURE: 44097000 -183.229 72.9573 151.092 29.4311 -302.276 102.141 -50.1146 -123.73 -91.3267 PRESSAVG: 44097000 12.0112 -19.3861 -93.9018 -19.3861 -27.78 -24.2805 -93.9018 -24.2805 28.1449 GPRESSAVG: 44097000 14.36 -21.299 -92.6517 -21.6155 -29.8119 -24.459 -95.0401 -22.7225 26.7403 TIMING: 44097000 CPU: 52337.3, 0.00971788/step Wall: 52337.3, 0.00971788/step, 15.9346 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44097000 1898.7638 10404.7052 6940.3153 94.8808 -81368.2946 548.9300 0.0000 0.0000 24280.7934 -37199.9061 308.5635 -61480.6995 -37019.6849 309.1070 -190.9019 -192.2773 350254.1676 4.1254 3.7628 PRESSURE: 44097500 365.38 123.602 315.598 123.602 477.907 122.474 315.598 122.474 -129.145 GPRESSURE: 44097500 383.633 184.575 199.064 64.376 457.306 182.829 206.084 279.545 -105.085 PRESSAVG: 44097500 -5.86034 -15.4308 37.9445 -15.4308 -20.155 5.3769 37.9445 5.3769 20.3983 GPRESSAVG: 44097500 -6.01647 -14.7636 36.3523 -15.3482 -19.2729 3.56886 36.5429 6.05398 19.6306 TIMING: 44097500 CPU: 52342.2, 0.00973049/step Wall: 52342.2, 0.00973049/step, 15.954 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44097500 1902.8157 10393.8156 6885.0031 80.7734 -81854.9461 1008.0684 0.0000 0.0000 24472.4869 -37111.9830 310.9995 -61584.4699 -36935.6779 309.7055 238.0474 245.2848 350539.6803 -1.8723 -1.8862 PRESSURE: 44098000 -305.896 -259.62 -132.754 -259.62 -608.542 174.5 -132.754 174.5 -2.12546 GPRESSURE: 44098000 -321.931 -154.728 5.29584 -184.249 -469.352 -49.7766 -268.294 265.154 -98.5861 PRESSAVG: 44098000 -45.7238 -61.6385 -23.6984 -61.6385 -61.9142 -17.4988 -23.6984 -17.4988 -3.63376 GPRESSAVG: 44098000 -46.5663 -60.9946 -24.7286 -62.1198 -64.2912 -16.9267 -23.4765 -19.6542 -2.78693 TIMING: 44098000 CPU: 52347, 0.00968007/step Wall: 52347, 0.00968007/step, 15.8699 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44098000 1907.8236 10431.5023 6907.8686 82.2577 -81574.7347 622.9071 0.0000 0.0000 24583.1279 -37039.2476 312.4056 -61622.3755 -36862.1481 309.4800 -305.5212 -296.6229 350958.8128 -37.0906 -37.8815 PRESSURE: 44098500 -80.8305 279.542 120.945 279.542 379.607 33.4273 120.945 33.4273 195.796 GPRESSURE: 44098500 -38.0024 224.926 319.934 160.472 426.061 30.0341 -92.8094 -36.1811 150.771 PRESSAVG: 44098500 -18.2484 19.8703 -5.82132 19.8703 2.13354 15.9546 -5.82132 15.9546 12.6898 GPRESSAVG: 44098500 -17.62 22.2238 -6.3988 21.6252 3.03768 15.6255 -4.26026 16.3892 12.7643 TIMING: 44098500 CPU: 52351.8, 0.0096855/step Wall: 52351.8, 0.00968549/step, 15.8775 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44098500 1898.1202 10338.2613 6874.9954 80.7222 -81568.8232 789.7964 0.0000 0.0000 24256.8299 -37330.0978 308.2590 -61586.9277 -37142.5002 307.5780 164.8573 179.6097 350288.7232 -1.1417 -0.6060 LDB: ============= START OF LOAD BALANCING ============== 52354 LDB: ============== END OF LOAD BALANCING =============== 52354 LDB: =============== DONE WITH MIGRATION ================ 52354 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52354.4 LDB: Largest compute 78 load 0.043555 is 13.2% of average load 0.328911 LDB: Average compute 0.012449 is 3.8% of average load 0.328911 LDB: TIME 52354.4 LOAD: AVG 0.328911 MAX 0.354761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52354.4 LOAD: AVG 0.328911 MAX 0.354761 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52354.4 LOAD: AVG 0.328911 MAX 0.348292 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52354.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52354.4 PRESSURE: 44099000 -299.057 -25.7764 353.352 -25.7764 131.672 -53.7198 353.352 -53.7198 -223.666 GPRESSURE: 44099000 -134.542 109.103 129.567 87.9694 141.862 -85.0948 280.976 -182.138 -354.767 PRESSAVG: 44099000 26.4988 -30.6913 -44.3315 -30.6913 -34.8211 9.79157 -44.3315 9.79157 17.2164 GPRESSAVG: 44099000 25.7268 -31.0023 -45.7331 -31.3486 -35.1907 9.33845 -44.4332 10.7087 16.8573 TIMING: 44099000 CPU: 52356.7, 0.00970274/step Wall: 52356.7, 0.00970274/step, 15.9044 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44099000 1865.9231 10447.2763 6913.1928 90.1369 -81338.5898 760.5480 0.0000 0.0000 24490.4432 -36771.0695 311.2277 -61261.5128 -36596.0358 308.8233 -130.3502 -115.8156 351563.3731 2.9647 2.4644 PRESSURE: 44099500 -161.47 -3.05219 -208.032 -3.05219 -598.162 228.928 -208.032 228.928 -212.619 GPRESSURE: 44099500 -153.58 -202.23 -63.744 41.4596 -512.283 158.352 -275.389 285.102 -221.871 PRESSAVG: 44099500 -42.2507 -14.3724 -15.0543 -14.3724 12.4561 14.1604 -15.0543 14.1604 -14.2577 GPRESSAVG: 44099500 -42.2042 -16.4465 -14.4191 -13.9961 12.523 13.5088 -15.4494 15.0652 -12.6576 TIMING: 44099500 CPU: 52361.5, 0.0096748/step Wall: 52361.5, 0.0096748/step, 15.8573 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44099500 1920.2051 10446.6323 6953.6408 88.1703 -81684.7825 817.5387 0.0000 0.0000 24566.5305 -36892.0647 312.1947 -61458.5952 -36720.8486 310.8065 -324.0839 -295.9112 351567.1483 -14.6841 -14.1130 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 -74.3148 31.4015 20.5829 31.4015 132.46 76.2513 20.5829 76.2513 425.156 GPRESSURE: 44100000 -172.749 256.864 -81.23 -50.9527 211.935 141.496 -28.9695 17.4372 485.266 PRESSAVG: 44100000 20.7696 -26.3231 -41.9981 -26.3231 32.7564 39.9463 -41.9981 39.9463 -4.22626 GPRESSAVG: 44100000 18.5509 -25.5922 -43.4612 -26.2682 33.1762 37.9261 -42.7047 39.9296 -2.69091 TIMING: 44100000 CPU: 52366.4, 0.00968353/step Wall: 52366.4, 0.00968353/step, 15.8702 hours remaining, 3945.199219 MB of memory 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 1853.3746 10478.5457 6981.7693 92.1794 -81837.2770 1052.2942 0.0000 0.0000 24312.7536 -37066.3601 308.9696 -61379.1137 -36883.2196 310.7126 161.1005 174.8172 352485.1905 16.4332 16.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44100000 LDB: ============= START OF LOAD BALANCING ============== 52369.5 LDB: ============== END OF LOAD BALANCING =============== 52369.5 LDB: =============== DONE WITH MIGRATION ================ 52369.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52369.9 LDB: Largest compute 2463 load 0.045655 is 13.8% of average load 0.330249 LDB: Average compute 0.012420 is 3.8% of average load 0.330249 LDB: TIME 52369.9 LOAD: AVG 0.330249 MAX 0.357606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52369.9 LOAD: AVG 0.330249 MAX 0.357606 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52369.9 LOAD: AVG 0.330249 MAX 0.349739 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52369.9 LDB: =============== DONE WITH MIGRATION ================ 52369.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44100500 -87.3727 159.266 -185.559 159.266 -56.9895 -3.23327 -185.559 -3.23327 -124.767 GPRESSURE: 44100500 -35.3539 -24.2259 -85.4421 60.7253 -177.186 -109.541 -183.562 315.646 -32.0192 PRESSAVG: 44100500 -68.0052 -6.9696 -21.9632 -6.9696 19.6732 -3.61802 -21.9632 -3.61802 12.3361 GPRESSAVG: 44100500 -67.2093 -9.04616 -20.229 -7.36359 20.9477 -3.1185 -23.1017 -6.0831 11.7231 TIMING: 44100500 CPU: 52371.2, 0.0097162/step Wall: 52371.2, 0.0097162/step, 15.9224 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44100500 1915.9901 10542.1669 6853.9506 89.9382 -81134.8002 548.0646 0.0000 0.0000 24335.4490 -36849.2408 309.2581 -61184.6898 -36671.6761 310.9958 -89.7096 -81.5198 352132.5071 -11.9986 -11.5128 PRESSURE: 44101000 -391.469 -89.8428 135.595 -89.8428 656.824 66.1161 135.595 66.1161 -175.905 GPRESSURE: 44101000 -279.242 -80.9269 115.291 -332.428 546.717 40.9488 157.153 -92.4828 -150.935 PRESSAVG: 44101000 47.6506 -17.8126 -2.95272 -17.8126 -76.7373 15.6132 -2.95272 15.6132 -14.9569 GPRESSAVG: 44101000 49.4122 -18.0463 -3.64131 -17.8429 -76.1349 16.2526 -3.2364 15.1744 -15.5173 TIMING: 44101000 CPU: 52376, 0.00962596/step Wall: 52376, 0.00962596/step, 15.7732 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44101000 1892.2385 10406.6426 6917.9219 93.9832 -81265.8669 538.3888 0.0000 0.0000 24624.9156 -36791.7763 312.9366 -61416.6919 -36604.4847 311.2112 29.8165 38.8466 351870.0809 -14.6812 -14.0800 PRESSURE: 44101500 1.74149 34.3146 -14.3625 34.3146 86.1042 -141.635 -14.3625 -141.635 328.432 GPRESSURE: 44101500 41.6059 62.3814 291.464 223.228 58.7459 -150.367 39.9073 -133.21 330.112 PRESSAVG: 44101500 3.83797 19.363 -28.8067 19.363 26.6007 -50.409 -28.8067 -50.409 -25.9819 GPRESSAVG: 44101500 3.29011 19.8436 -29.5136 20.1649 27.9348 -49.7982 -28.0336 -49.0898 -24.8172 TIMING: 44101500 CPU: 52380.9, 0.00972027/step Wall: 52380.9, 0.00972027/step, 15.9264 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44101500 1897.6052 10382.4404 6951.5443 98.1179 -81536.6231 830.8062 0.0000 0.0000 24323.1862 -37052.9230 309.1022 -61376.1092 -36877.2635 310.2235 138.7593 143.4878 351865.0462 1.4856 2.1359 LDB: ============= START OF LOAD BALANCING ============== 52385 LDB: ============== END OF LOAD BALANCING =============== 52385 LDB: =============== DONE WITH MIGRATION ================ 52385 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52385.4 LDB: Largest compute 78 load 0.042068 is 12.8% of average load 0.328135 LDB: Average compute 0.012371 is 3.8% of average load 0.328135 LDB: TIME 52385.4 LOAD: AVG 0.328135 MAX 0.356434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52385.4 LOAD: AVG 0.328135 MAX 0.356434 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52385.4 LOAD: AVG 0.328135 MAX 0.34753 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52385.4 LDB: =============== DONE WITH MIGRATION ================ 52385.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44102000 472.903 88.9194 -94.9164 88.9194 -37.2512 -110.516 -94.9164 -110.516 -76.9209 GPRESSURE: 44102000 352.64 203.451 -53.2137 131.318 162.297 -113.592 -209.941 -29.3761 -132.171 PRESSAVG: 44102000 -24.1969 -3.46456 19.2189 -3.46456 19.4597 43.2104 19.2189 43.2104 -14.5393 GPRESSAVG: 44102000 -26.4449 -0.573581 15.8794 -5.52714 19.6215 42.7746 19.5786 42.8073 -15.1317 TIMING: 44102000 CPU: 52385.7, 0.00968355/step Wall: 52385.7, 0.00968355/step, 15.8649 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44102000 1898.2820 10443.7786 6934.2798 88.1213 -81488.1320 784.9502 0.0000 0.0000 24435.0836 -36903.6365 310.5242 -61338.7201 -36728.0235 310.6915 119.5770 127.5884 351406.9009 -6.4255 -7.3184 PRESSURE: 44102500 218.304 -352.986 -378.091 -352.986 -404.65 -215.25 -378.091 -215.25 236.153 GPRESSURE: 44102500 190.586 -301.436 -502.077 -338.638 -349.702 -158.961 -357.759 -264.509 210.778 PRESSAVG: 44102500 66.1497 -39.7222 -24.6608 -39.7222 -61.2815 -9.53286 -24.6608 -9.53286 0.716776 GPRESSAVG: 44102500 65.9624 -40.209 -22.6488 -39.8019 -61.3078 -8.65998 -26.478 -8.11716 -0.851941 TIMING: 44102500 CPU: 52390.6, 0.00967662/step Wall: 52390.6, 0.00967662/step, 15.8522 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44102500 1913.3973 10438.0720 6912.3291 94.1670 -81519.9225 736.6508 0.0000 0.0000 24635.0697 -36790.2367 313.0657 -61425.3063 -36608.6624 309.9712 16.6020 17.2208 351973.5639 1.8616 1.2676 PRESSURE: 44103000 -110.326 -40.4931 -231.861 -40.4931 263.534 29.3947 -231.861 29.3947 11.0621 GPRESSURE: 44103000 66.1863 95.7494 -138.697 -112.428 190.384 62.2513 -30.7154 59.8047 9.84923 PRESSAVG: 44103000 20.0377 -40.9245 -46.2112 -40.9245 17.708 -27.7958 -46.2112 -27.7958 5.44208 GPRESSAVG: 44103000 19.2679 -41.6027 -45.2623 -39.5435 18.2116 -29.0986 -45.1587 -26.1273 4.81881 TIMING: 44103000 CPU: 52395.4, 0.00968759/step Wall: 52395.4, 0.00968759/step, 15.8688 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44103000 1917.1768 10424.2856 6887.1149 84.8725 -81264.0137 488.5378 0.0000 0.0000 24380.6581 -37081.3680 309.8326 -61462.0261 -36895.1822 310.4476 54.7567 88.8065 350378.0995 14.3959 14.0994 LDB: ============= START OF LOAD BALANCING ============== 52400.5 LDB: ============== END OF LOAD BALANCING =============== 52400.5 LDB: =============== DONE WITH MIGRATION ================ 52400.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52400.9 LDB: Largest compute 2463 load 0.043460 is 13.2% of average load 0.329979 LDB: Average compute 0.012465 is 3.8% of average load 0.329979 LDB: TIME 52400.9 LOAD: AVG 0.329979 MAX 0.354193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52400.9 LOAD: AVG 0.329979 MAX 0.354193 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52400.9 LOAD: AVG 0.329979 MAX 0.348759 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52400.9 LDB: =============== DONE WITH MIGRATION ================ 52400.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44103500 375.369 -88.7663 180.105 -88.7663 -115.889 -279.426 180.105 -279.426 -345.137 GPRESSURE: 44103500 314.25 -92.3026 427.968 23.8464 -123.64 -353.035 137.133 -180.204 -183.857 PRESSAVG: 44103500 18.2165 -22.8083 -12.321 -22.8083 -32.6637 -24.2042 -12.321 -24.2042 8.59868 GPRESSAVG: 44103500 19.8959 -22.99 -9.90982 -22.4412 -33.8099 -25.9374 -14.6364 -24.5194 9.60299 TIMING: 44103500 CPU: 52400.3, 0.00972154/step Wall: 52400.3, 0.00972154/step, 15.9231 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44103500 1841.9575 10506.3745 6895.2584 85.0092 -81379.7348 634.4907 0.0000 0.0000 24295.5163 -37121.1282 308.7506 -61416.6445 -36945.9536 309.8032 -28.5521 2.2509 350527.9363 -1.9495 -1.4370 PRESSURE: 44104000 -17.0855 144.62 -78.7543 144.62 -253.349 -278.392 -78.7543 -278.392 161.408 GPRESSURE: 44104000 -45.236 253.427 -117.985 140.959 -190.201 -334.851 -192.612 -104.252 241.807 PRESSAVG: 44104000 3.57957 -15.85 65.6219 -15.85 -23.6989 6.31311 65.6219 6.31311 -12.6871 GPRESSAVG: 44104000 3.92379 -16.863 61.9339 -14.2571 -23.0055 6.75349 68.6008 6.78448 -12.3708 TIMING: 44104000 CPU: 52405.1, 0.00966943/step Wall: 52405.1, 0.00966943/step, 15.8364 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44104000 1870.8991 10296.5952 6883.0011 72.4531 -81671.6688 753.0774 0.0000 0.0000 24567.6097 -37228.0331 312.2084 -61795.6428 -37042.6791 309.9152 -36.3422 2.1231 350698.1651 -10.9355 -10.4842 PRESSURE: 44104500 -255.952 183.953 51.4345 183.953 -168.846 -144.039 51.4345 -144.039 167.041 GPRESSURE: 44104500 -241.673 9.92181 40.5478 251.167 -65.5231 -332.273 104.842 -28.9335 63.6711 PRESSAVG: 44104500 -4.41266 -25.419 -33.5722 -25.419 -3.42072 46.0849 -33.5722 46.0849 14.507 GPRESSAVG: 44104500 -5.82206 -25.9553 -31.7781 -26.9477 -2.15366 46.0616 -33.9484 44.2059 15.608 TIMING: 44104500 CPU: 52410, 0.0096695/step Wall: 52410, 0.0096695/step, 15.8351 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44104500 1901.1920 10247.6721 6934.4493 90.4586 -81585.2115 724.9531 0.0000 0.0000 24436.7083 -37249.7780 310.5449 -61686.4864 -37065.6535 308.8490 -85.9191 -81.1750 352736.2767 2.2245 2.5441 LDB: ============= START OF LOAD BALANCING ============== 52416 LDB: ============== END OF LOAD BALANCING =============== 52416 LDB: =============== DONE WITH MIGRATION ================ 52416 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52416.4 LDB: Largest compute 77 load 0.044893 is 13.7% of average load 0.328624 LDB: Average compute 0.012418 is 3.8% of average load 0.328624 LDB: TIME 52416.4 LOAD: AVG 0.328624 MAX 0.355648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52416.4 LOAD: AVG 0.328624 MAX 0.355648 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52416.4 LOAD: AVG 0.328624 MAX 0.347353 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52416.4 LDB: =============== DONE WITH MIGRATION ================ 52416.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44105000 -138.532 -87.6262 -206.192 -87.6262 -296.791 -172.977 -206.192 -172.977 -382.784 GPRESSURE: 44105000 -154.172 -150.15 -143.994 -34.7955 -272.939 -22.4886 -218.392 -250.739 -341.277 PRESSAVG: 44105000 17.9739 2.97448 -11.702 2.97448 -26.5085 56.9765 -11.702 56.9765 -20.1176 GPRESSAVG: 44105000 17 4.26614 -11.1859 1.07429 -26.2456 56.5443 -11.6294 58.2967 -21.1374 TIMING: 44105000 CPU: 52414.8, 0.00975716/step Wall: 52414.8, 0.00975716/step, 15.9774 hours remaining, 3945.199219 MB of memory 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 1963.6610 10442.3738 6839.4061 86.3382 -81306.3338 734.9593 0.0000 0.0000 24448.3025 -36791.2929 310.6922 -61239.5953 -36616.2754 310.4350 -272.7022 -256.1294 352448.0343 -9.5507 -10.1277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44105000 WRITING COORDINATES TO DCD FILE AT STEP 44105000 WRITING COORDINATES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44105500 -388.962 -211.409 -136.827 -211.409 -278.134 -86.9752 -136.827 -86.9752 -470.55 GPRESSURE: 44105500 -347.294 -202.648 -188.21 -11.8847 -260.871 -3.17809 -168.487 -45.5408 -470.87 PRESSAVG: 44105500 -10.2066 4.94384 30.7971 4.94384 -37.5013 19.773 30.7971 19.773 15.25 GPRESSAVG: 44105500 -10.3244 3.59374 30.6751 6.62124 -38.1313 19.7373 30.7154 19.7849 14.787 TIMING: 44105500 CPU: 52419.7, 0.00968389/step Wall: 52419.7, 0.00968389/step, 15.856 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44105500 1948.3706 10493.4959 6884.8074 98.1255 -81247.5534 617.2935 0.0000 0.0000 24534.6270 -36670.8336 311.7892 -61205.4606 -36496.7607 310.9087 -379.2153 -359.6781 352358.9543 -10.8193 -11.2229 PRESSURE: 44106000 -60.216 195.642 -136.365 195.642 492.19 62.521 -136.365 62.521 22.4797 GPRESSURE: 44106000 30.3523 4.63654 -118.023 41.8961 381.117 53.1938 10.0049 190.394 99.5485 PRESSAVG: 44106000 -1.92256 -73.8403 25.8483 -73.8403 31.0089 -18.5639 25.8483 -18.5639 -10.2099 GPRESSAVG: 44106000 -1.70913 -73.2855 28.4632 -73.675 30.749 -17.4292 27.2758 -18.3055 -10.5967 TIMING: 44106000 CPU: 52424.5, 0.00966066/step Wall: 52424.5, 0.00966066/step, 15.8166 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44106000 1862.0466 10354.9843 6875.2594 84.4402 -81434.0399 770.6263 0.0000 0.0000 24426.7897 -37059.8935 310.4188 -61486.6831 -36880.0126 310.7653 151.4847 170.3393 350976.9454 6.2922 6.1477 PRESSURE: 44106500 -222.425 -40.262 96.4081 -40.262 -63.1624 0.50894 96.4081 0.50894 -100.375 GPRESSURE: 44106500 -151.799 -142.081 -33.1663 -79.0784 -3.88468 -132.284 91.7139 -123.376 -186.535 PRESSAVG: 44106500 36.0224 -60.9852 -40.7696 -60.9852 7.57066 -21.0368 -40.7696 -21.0368 -2.44024 GPRESSAVG: 44106500 38.1176 -61.1758 -42.1324 -60.7879 7.36661 -21.6337 -41.0055 -22.3847 -2.92027 TIMING: 44106500 CPU: 52429.3, 0.00966995/step Wall: 52429.3, 0.00966995/step, 15.8305 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44106500 1940.5544 10494.4188 6941.7175 96.0802 -81328.4159 501.0321 0.0000 0.0000 24506.3031 -36848.3099 311.4293 -61354.6130 -36668.6359 310.3348 -128.6543 -114.0728 351506.4333 13.7176 14.1880 LDB: ============= START OF LOAD BALANCING ============== 52431.5 LDB: ============== END OF LOAD BALANCING =============== 52431.5 LDB: =============== DONE WITH MIGRATION ================ 52431.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52431.9 LDB: Largest compute 2615 load 0.041537 is 12.6% of average load 0.329872 LDB: Average compute 0.012448 is 3.8% of average load 0.329872 LDB: TIME 52431.9 LOAD: AVG 0.329872 MAX 0.351127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52431.9 LOAD: AVG 0.329872 MAX 0.351127 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52431.9 LOAD: AVG 0.329872 MAX 0.349456 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52431.9 LDB: =============== DONE WITH MIGRATION ================ 52431.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44107000 -485.341 55.2716 -69.6465 55.2716 -56.8576 338.668 -69.6465 338.668 -17.5855 GPRESSURE: 44107000 -336.935 270.509 -56.8126 164.968 -123.977 424.514 135.15 273.557 -97.272 PRESSAVG: 44107000 -21.6942 -26.4476 -56.0221 -26.4476 22.0595 1.45978 -56.0221 1.45978 -11.9029 GPRESSAVG: 44107000 -20.9157 -24.3389 -55.429 -28.634 24.0174 2.92014 -54.9613 1.81307 -11.7499 TIMING: 44107000 CPU: 52434.2, 0.00967534/step Wall: 52434.2, 0.00967534/step, 15.838 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44107000 1942.7815 10473.8088 6853.7005 98.8703 -81548.6637 721.0927 0.0000 0.0000 24442.8598 -37015.5501 310.6230 -61458.4099 -36840.6173 311.3393 -186.5948 -186.0611 351891.2696 -3.8459 -2.8827 PRESSURE: 44107500 -228.203 -303.702 -226.006 -303.702 -744.834 92.8824 -226.006 92.8824 -278.295 GPRESSURE: 44107500 -192.897 -293.517 -274.73 -237.052 -765.157 67.5595 -125.52 176.881 -309.608 PRESSAVG: 44107500 48.6135 45.9792 4.81 45.9792 -32.9383 -39.8757 4.81 -39.8757 -15.2897 GPRESSAVG: 44107500 49.2554 44.7135 5.08741 46.1012 -32.5035 -40.7132 3.39745 -39.9437 -14.6624 TIMING: 44107500 CPU: 52439, 0.00963446/step Wall: 52439, 0.00963446/step, 15.7697 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44107500 1893.8968 10535.7351 6927.0474 91.0430 -81533.7491 809.3075 0.0000 0.0000 24449.2494 -36827.4698 310.7042 -61276.7192 -36651.0132 311.0473 -417.1108 -422.5540 352057.2649 0.1285 0.6965 PRESSURE: 44108000 369.814 121.286 35.8051 121.286 712.724 174.819 35.8051 174.819 -403.081 GPRESSURE: 44108000 242.946 288.383 -20.1617 114.816 842.637 219.14 38.8764 239.593 -366.846 PRESSAVG: 44108000 -3.27935 -3.90096 -14.2138 -3.90096 -42.8372 12.149 -14.2138 12.149 -22.3691 GPRESSAVG: 44108000 -2.41139 -3.76327 -12.72 -5.54802 -42.417 11.6869 -13.7608 11.6861 -21.5293 TIMING: 44108000 CPU: 52443.8, 0.0096179/step Wall: 52443.8, 0.0096179/step, 15.7413 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44108000 1929.1377 10357.0278 6975.4933 89.0352 -81678.6713 820.5671 0.0000 0.0000 24332.1982 -37175.2120 309.2167 -61507.4102 -37001.4786 310.2497 226.4859 239.5790 350685.3295 -22.8286 -22.1192 LDB: ============= START OF LOAD BALANCING ============== 52446.9 LDB: ============== END OF LOAD BALANCING =============== 52447 LDB: =============== DONE WITH MIGRATION ================ 52447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52447.3 LDB: Largest compute 109 load 0.041471 is 12.6% of average load 0.329717 LDB: Average compute 0.012448 is 3.8% of average load 0.329717 LDB: TIME 52447.3 LOAD: AVG 0.329717 MAX 0.350615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52447.3 LOAD: AVG 0.329717 MAX 0.350615 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52447.3 LOAD: AVG 0.329717 MAX 0.349063 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52447.3 LDB: =============== DONE WITH MIGRATION ================ 52447.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44108500 -116.684 -338.017 14.3336 -338.017 -228.539 22.3448 14.3336 22.3448 317.732 GPRESSURE: 44108500 -64.0196 -478.705 124.848 -264.43 -148.86 -171.127 13.499 62.8065 301.799 PRESSAVG: 44108500 -20.9934 -2.68753 36.08 -2.68753 20.1562 12.3431 36.08 12.3431 -17.5813 GPRESSAVG: 44108500 -21.3536 -2.50202 37.4923 -1.56151 19.6719 12.3208 35.158 12.975 -18.5531 TIMING: 44108500 CPU: 52448.7, 0.00971414/step Wall: 52448.7, 0.00971414/step, 15.8975 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44108500 1919.8088 10478.6161 6896.1197 76.8887 -81377.8448 562.4986 0.0000 0.0000 24256.9926 -37186.9203 308.2610 -61443.9128 -37016.4378 310.1243 -9.1636 29.6396 351069.8823 -6.1395 -6.7449 PRESSURE: 44109000 795.241 189.703 -88.4332 189.703 518.549 300.958 -88.4332 300.958 207.677 GPRESSURE: 44109000 833.135 259.327 -47.7532 247.462 578.427 325.581 -68.1368 275.624 179.63 PRESSAVG: 44109000 4.451 -26.5512 30.209 -26.5512 6.41154 -10.943 30.209 -10.943 -23.8047 GPRESSAVG: 44109000 4.5697 -24.3053 28.5134 -26.736 6.84221 -10.0746 30.5167 -9.40256 -24.0095 TIMING: 44109000 CPU: 52453.5, 0.00968347/step Wall: 52453.5, 0.00968347/step, 15.8459 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44109000 1883.1568 10276.2121 6949.8120 79.4959 -81868.0962 1109.0051 0.0000 0.0000 24446.8059 -37123.6083 310.6732 -61570.4142 -36946.7823 309.3288 507.1556 530.3973 351209.9377 -4.3141 -4.1992 PRESSURE: 44109500 -197.1 345.747 -102.398 345.747 -138.308 -454.599 -102.398 -454.599 -54.0128 GPRESSURE: 44109500 -246.849 251.284 -101.514 220.154 -66.9257 -249.244 -206.885 -446.278 -64.0088 PRESSAVG: 44109500 -31.6801 34.5514 -9.97634 34.5514 48.6654 -45.7798 -9.97634 -45.7798 24.8337 GPRESSAVG: 44109500 -29.4057 35.1044 -9.11767 34.2488 47.6212 -46.2773 -11.5205 -47.4058 25.2503 TIMING: 44109500 CPU: 52458.4, 0.00973291/step Wall: 52458.4, 0.00973291/step, 15.9255 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44109500 1915.0729 10354.5556 6845.3154 91.3990 -81577.0074 895.8960 0.0000 0.0000 24382.4740 -37092.2945 309.8557 -61474.7685 -36916.9444 310.0500 -129.8071 -125.9280 351214.1411 13.9397 14.4886 LDB: ============= START OF LOAD BALANCING ============== 52462.5 LDB: ============== END OF LOAD BALANCING =============== 52462.5 LDB: =============== DONE WITH MIGRATION ================ 52462.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52462.9 LDB: Largest compute 2463 load 0.043810 is 13.3% of average load 0.329537 LDB: Average compute 0.012460 is 3.8% of average load 0.329537 LDB: TIME 52462.9 LOAD: AVG 0.329537 MAX 0.35218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52462.9 LOAD: AVG 0.329537 MAX 0.35218 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52462.9 LOAD: AVG 0.329537 MAX 0.348166 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52462.9 LDB: =============== DONE WITH MIGRATION ================ 52462.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44110000 618.602 -472.741 -54.9723 -472.741 554.873 87.7402 -54.9723 87.7402 90.7231 GPRESSURE: 44110000 699.59 -61.1306 130.561 -304.68 479.705 -64.2201 -37.0672 -27.2074 136.027 PRESSAVG: 44110000 -46.9084 -28.9923 -47.4298 -28.9923 32.5438 -18.6273 -47.4298 -18.6273 -1.15635 GPRESSAVG: 44110000 -46.8433 -28.4714 -47.506 -29.1007 32.9328 -18.3587 -45.2486 -17.4276 -1.51849 TIMING: 44110000 CPU: 52463.2, 0.00971478/step Wall: 52463.2, 0.00971478/step, 15.8945 hours remaining, 3945.199219 MB of memory 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 1848.3206 10459.7392 6897.9382 87.4062 -81740.0290 892.0798 0.0000 0.0000 24573.1354 -36981.4096 312.2786 -61554.5450 -36801.3630 310.0228 421.3995 438.4406 350342.9864 -5.1737 -5.1430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44110000 WRITING COORDINATES TO DCD FILE AT STEP 44110000 WRITING COORDINATES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44110500 209.129 -69.1322 -18.209 -69.1322 354.148 101.069 -18.209 101.069 -76.0444 GPRESSURE: 44110500 157.817 -39.3476 -152.273 -46.9338 431.871 84.7105 -115.793 359.696 -78.2209 PRESSAVG: 44110500 -73.8705 2.81627 -4.12234 2.81627 51.6642 0.474748 -4.12234 0.474748 21.3545 GPRESSAVG: 44110500 -72.8147 1.74513 -3.41994 2.64171 51.771 1.40025 -4.62914 -0.57003 18.9758 TIMING: 44110500 CPU: 52468.1, 0.00976917/step Wall: 52468.1, 0.00976917/step, 15.9821 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44110500 1866.7849 10421.9057 6938.4611 80.7016 -81309.3275 671.7371 0.0000 0.0000 24330.6275 -36999.1096 309.1968 -61329.7371 -36816.6033 309.9585 162.4108 170.4892 350871.7929 -0.2840 -0.6893 PRESSURE: 44111000 141.536 -101.744 -51.3982 -101.744 38.5557 238.33 -51.3982 238.33 340.718 GPRESSURE: 44111000 90.5624 -215.824 -132.617 -84.815 161.614 241.012 112.665 73.5934 358.194 PRESSAVG: 44111000 -10.0001 -22.7328 18.9496 -22.7328 -30.3319 -26.1853 18.9496 -26.1853 -4.81888 GPRESSAVG: 44111000 -9.69648 -23.6451 19.1442 -25.4095 -31.3612 -26.6415 19.2256 -28.2734 -5.45685 TIMING: 44111000 CPU: 52472.9, 0.0096687/step Wall: 52472.9, 0.0096687/step, 15.8164 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44111000 1893.8063 10289.3690 6918.1495 92.4194 -81559.5424 882.4392 0.0000 0.0000 24298.2501 -37185.1088 308.7853 -61483.3589 -37019.1664 309.7088 173.6035 203.4566 350530.7861 -15.0503 -15.5048 LDB: ============= START OF LOAD BALANCING ============== 52478 LDB: ============== END OF LOAD BALANCING =============== 52478 LDB: =============== DONE WITH MIGRATION ================ 52478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52478.4 LDB: Largest compute 2463 load 0.040365 is 12.2% of average load 0.330875 LDB: Average compute 0.012451 is 3.8% of average load 0.330875 LDB: TIME 52478.4 LOAD: AVG 0.330875 MAX 0.35375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52478.4 LOAD: AVG 0.330875 MAX 0.35375 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52478.4 LOAD: AVG 0.330875 MAX 0.349072 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52478.4 LDB: =============== DONE WITH MIGRATION ================ 52478.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44111500 47.1864 76.1133 66.8124 76.1133 154.092 160.851 66.8124 160.851 -186.045 GPRESSURE: 44111500 -27.831 46.6861 80.6599 4.96015 262.525 149.763 -50.1975 -4.34928 -177.665 PRESSAVG: 44111500 0.181195 -2.78053 -15.117 -2.78053 -4.59249 -15.5792 -15.117 -15.5792 26.8412 GPRESSAVG: 44111500 1.10019 -1.603 -15.006 0.965848 -5.42962 -15.1423 -15.2443 -15.589 27.017 TIMING: 44111500 CPU: 52477.8, 0.00971538/step Wall: 52477.8, 0.00971538/step, 15.8914 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44111500 1856.8115 10544.4064 6903.7471 96.8143 -81390.0220 637.0345 0.0000 0.0000 24675.6907 -36675.5175 313.5819 -61351.2081 -36506.5463 311.1701 5.0778 19.0095 349503.8755 7.4766 7.5625 PRESSURE: 44112000 23.897 -33.5909 54.5557 -33.5909 -415.642 208.978 54.5557 208.978 0.667809 GPRESSURE: 44112000 91.2161 42.3518 158.393 129.776 -465.464 125.097 -105.471 411.972 10.2785 PRESSAVG: 44112000 -54.687 -24.4497 -12.1744 -24.4497 79.0338 -45.8577 -12.1744 -45.8577 5.65321 GPRESSAVG: 44112000 -54.2012 -24.5172 -11.35 -25.1489 79.6762 -46.6295 -12.7219 -45.6237 5.93759 TIMING: 44112000 CPU: 52482.6, 0.00967534/step Wall: 52482.6, 0.00967534/step, 15.8246 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44112000 1887.6305 10540.6919 6859.8488 113.9142 -81197.7838 612.7565 0.0000 0.0000 24461.4167 -36721.5252 310.8589 -61182.9419 -36536.5412 311.8937 -130.3590 -121.3232 351292.1534 10.0000 10.4709 PRESSURE: 44112500 -69.4313 227.486 68.3981 227.486 868.739 179.23 68.3981 179.23 467.333 GPRESSURE: 44112500 -99.9264 182.816 246.513 388.051 686.804 310.894 -282.899 226.064 710.956 PRESSAVG: 44112500 -58.2974 2.92259 -15.3395 2.92259 34.1225 20.5216 -15.3395 20.5216 21.3495 GPRESSAVG: 44112500 -58.6608 4.2153 -15.6615 1.78131 34.2149 22.3246 -16.1161 21.9822 20.59 TIMING: 44112500 CPU: 52487.4, 0.00961241/step Wall: 52487.4, 0.0096124/step, 15.7203 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44112500 1882.7520 10607.4521 6885.6679 100.0928 -81364.5733 716.6710 0.0000 0.0000 24220.3096 -36951.6278 307.7948 -61171.9374 -36779.3796 311.3610 422.2133 432.6114 350784.9123 -0.9418 -1.2853 LDB: ============= START OF LOAD BALANCING ============== 52493.5 LDB: ============== END OF LOAD BALANCING =============== 52493.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52493.5 LDB: ============= START OF LOAD BALANCING ============== 52493.9 LDB: Largest compute 2463 load 0.039514 is 12.0% of average load 0.329815 LDB: Average compute 0.012501 is 3.8% of average load 0.329815 LDB: TIME 52493.9 LOAD: AVG 0.329815 MAX 0.352619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52493.9 LOAD: AVG 0.329815 MAX 0.352619 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52493.9 LOAD: AVG 0.329815 MAX 0.34917 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52493.9 LDB: =============== DONE WITH MIGRATION ================ 52493.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44113000 182.989 36.8344 -55.0104 36.8344 246.925 136.388 -55.0104 136.388 -13.9065 GPRESSURE: 44113000 201.344 -24.7882 59.1394 44.7835 209.883 92.8308 110.889 101.126 1.33716 PRESSAVG: 44113000 6.02994 38.3534 -17.0695 38.3534 -5.61871 69.0089 -17.0695 69.0089 1.08181 GPRESSAVG: 44113000 6.21834 36.1804 -16.7978 38.4215 -6.21546 69.6385 -16.6279 66.9883 0.663278 TIMING: 44113000 CPU: 52492.3, 0.00972195/step Wall: 52492.3, 0.00972195/step, 15.8981 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44113000 1894.4819 10564.0086 6920.3515 85.6613 -81630.3252 826.9414 0.0000 0.0000 24338.9215 -36999.9589 309.3022 -61338.8804 -36821.1297 310.2890 138.6693 137.5213 350910.2229 0.4977 0.2221 PRESSURE: 44113500 683.783 52.4164 -104.028 52.4164 -320.919 -137.884 -104.028 -137.884 -302.399 GPRESSURE: 44113500 512.557 -18.4763 -59.713 -23.4942 -229.871 -245.145 56.6635 -71.7412 -212.342 PRESSAVG: 44113500 -43.9951 -35.8805 -63.8858 -35.8805 22.9211 38.8582 -63.8858 38.8582 -12.3522 GPRESSAVG: 44113500 -45.088 -35.2738 -65.1673 -36.7998 22.9546 37.6833 -63.1938 39.9128 -13.0882 TIMING: 44113500 CPU: 52497.1, 0.0096325/step Wall: 52497.1, 0.0096325/step, 15.7505 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44113500 1874.3521 10417.5594 6984.8141 94.0006 -82020.1420 1046.5948 0.0000 0.0000 24441.9112 -37160.9098 310.6110 -61602.8210 -36986.5950 310.4337 20.1551 23.4482 350430.9013 -11.1421 -11.7405 PRESSURE: 44114000 -38.6676 -58.411 -276.341 -58.411 -70.5502 101.552 -276.341 101.552 208.711 GPRESSURE: 44114000 -163.03 46.5267 -287.453 -87.9045 88.7411 25.4728 -165.409 162.498 232.963 PRESSAVG: 44114000 -7.21677 28.6389 -75.7477 28.6389 36.1264 22.581 -75.7477 22.581 6.28296 GPRESSAVG: 44114000 -6.36725 28.3816 -75.369 28.9613 37.4536 23.3653 -75.3781 22.1559 6.44163 TIMING: 44114000 CPU: 52501.9, 0.00964471/step Wall: 52501.9, 0.00964471/step, 15.7691 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44114000 1933.2668 10409.1453 6956.1916 87.7472 -81732.5460 677.7220 0.0000 0.0000 24251.9090 -37416.5641 308.1964 -61668.4732 -37228.8163 309.5236 33.1643 52.8911 349910.8892 11.7309 12.5093 PRESSURE: 44114500 -234.757 321.488 -27.8875 321.488 209.127 -47.2657 -27.8875 -47.2657 62.1097 GPRESSURE: 44114500 -154.6 117.667 -63.411 199.781 289.109 -22.0231 -14.2829 110.747 -47.9668 PRESSAVG: 44114500 -10.2747 -26.8173 -55.1737 -26.8173 -25.5237 -3.97578 -55.1737 -3.97578 2.81557 GPRESSAVG: 44114500 -8.25965 -28.5073 -53.5685 -25.7046 -26.249 -4.97317 -55.2731 -4.97886 2.18197 TIMING: 44114500 CPU: 52506.8, 0.00968888/step Wall: 52506.8, 0.00968888/step, 15.84 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44114500 1886.6341 10405.5235 6926.3045 96.9475 -81590.0588 527.0340 0.0000 0.0000 24156.1650 -37591.4503 306.9797 -61747.6153 -37420.4239 308.4445 12.1598 28.8473 349132.7450 -10.9943 -10.7756 LDB: ============= START OF LOAD BALANCING ============== 52509 LDB: ============== END OF LOAD BALANCING =============== 52509 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52509 LDB: ============= START OF LOAD BALANCING ============== 52509.4 LDB: Largest compute 2463 load 0.045025 is 13.7% of average load 0.328957 LDB: Average compute 0.012492 is 3.8% of average load 0.328957 LDB: TIME 52509.4 LOAD: AVG 0.328957 MAX 0.358562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52509.4 LOAD: AVG 0.328957 MAX 0.358562 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52509.4 LOAD: AVG 0.328957 MAX 0.347444 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52509.4 LDB: =============== DONE WITH MIGRATION ================ 52509.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44115000 606.477 16.8888 144.882 16.8888 146.791 -293.977 144.882 -293.977 -233.92 GPRESSURE: 44115000 528.934 -61.3854 57.1356 21.4424 307.351 -262.99 -63.8631 -270.109 -259.866 PRESSAVG: 44115000 34.5264 -10.6264 -14.9345 -10.6264 -13.2839 -8.97048 -14.9345 -8.97048 -21.3509 GPRESSAVG: 44115000 35.5383 -10.6485 -16.0276 -10.3807 -13.5675 -7.89969 -16.0452 -12.0546 -19.906 TIMING: 44115000 CPU: 52511.6, 0.0097158/step Wall: 52511.6, 0.0097158/step, 15.8826 hours remaining, 3945.199219 MB of memory 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 1834.8443 10240.4572 6935.6786 80.9337 -81744.9842 781.7860 0.0000 0.0000 24292.9343 -37578.3502 308.7178 -61871.2845 -37398.6313 307.5866 173.1159 192.1395 349348.0550 -0.0361 0.6883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44115000 WRITING COORDINATES TO DCD FILE AT STEP 44115000 WRITING COORDINATES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44115500 -455.156 85.8574 -53.4988 85.8574 -917.957 94.3132 -53.4988 94.3132 -686.99 GPRESSURE: 44115500 -507.853 -6.36387 -23.088 287.335 -697.286 172.825 -102.499 -60.0361 -730.89 PRESSAVG: 44115500 -23.8622 -8.40549 -57.5422 -8.40549 28.9154 -27.7555 -57.5422 -27.7555 24.5232 GPRESSAVG: 44115500 -24.2731 -8.00677 -58.3655 -8.95778 28.7125 -25.5746 -57.0294 -28.087 23.6633 TIMING: 44115500 CPU: 52516.5, 0.00965964/step Wall: 52516.5, 0.00965964/step, 15.7895 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44115500 1900.9932 10388.2511 6859.7918 85.4528 -81262.2499 342.9640 0.0000 0.0000 24365.9563 -37318.8407 309.6457 -61684.7969 -37140.1845 308.0436 -686.7011 -645.3430 349760.2320 9.8588 9.3676 PRESSURE: 44116000 -685.302 89.4779 -253.158 89.4779 -365.255 -151.511 -253.158 -151.511 28.8734 GPRESSURE: 44116000 -610.695 238.247 -208.257 -76.864 -352.936 3.3833 -127.096 -282.861 -4.72247 PRESSAVG: 44116000 8.65516 -14.6479 39.3747 -14.6479 -11.736 -3.24006 39.3747 -3.24006 11.4412 GPRESSAVG: 44116000 8.40875 -14.985 40.3981 -13.9978 -10.5655 -3.00833 39.1809 -3.92952 11.4784 TIMING: 44116000 CPU: 52521.3, 0.00966082/step Wall: 52521.3, 0.00966082/step, 15.7901 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44116000 1882.4845 10443.3241 6915.6922 83.7882 -81153.5366 396.6612 0.0000 0.0000 24271.7781 -37159.8083 308.4489 -61431.5864 -36986.7743 309.1703 -340.5611 -322.7845 350973.9055 2.7868 3.1072 LDB: ============= START OF LOAD BALANCING ============== 52524.5 LDB: ============== END OF LOAD BALANCING =============== 52524.5 LDB: =============== DONE WITH MIGRATION ================ 52524.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52524.9 LDB: Largest compute 2463 load 0.042576 is 12.9% of average load 0.330816 LDB: Average compute 0.012491 is 3.8% of average load 0.330816 LDB: TIME 52524.9 LOAD: AVG 0.330816 MAX 0.355994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52524.9 LOAD: AVG 0.330816 MAX 0.355994 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52524.9 LOAD: AVG 0.330816 MAX 0.350075 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52524.9 LDB: =============== DONE WITH MIGRATION ================ 52524.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44116500 -181.501 -173.155 206.705 -173.155 -215.269 137.752 206.705 137.752 -202.648 GPRESSURE: 44116500 -210.295 -192.263 339.389 -246.783 -185.744 126.868 64.3761 171.362 -202.397 PRESSAVG: 44116500 -80.2527 -49.3214 -23.8073 -49.3214 109.233 10.1776 -23.8073 10.1776 5.91238 GPRESSAVG: 44116500 -80.294 -49.5438 -23.4525 -49.7494 110.566 11.5155 -23.863 9.0546 2.90195 TIMING: 44116500 CPU: 52526.1, 0.00965135/step Wall: 52526.1, 0.00965135/step, 15.7733 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44116500 1921.1424 10456.0230 6918.4526 93.1763 -81269.1536 352.7687 0.0000 0.0000 24362.6171 -37164.9736 309.6033 -61527.5907 -36997.8354 309.8169 -199.8061 -199.4787 350013.4532 11.6311 11.0579 PRESSURE: 44117000 211.375 142.471 65.1652 142.471 460.028 26.9075 65.1652 26.9075 287.926 GPRESSURE: 44117000 158.13 96.9979 23.7539 299.631 521.425 36.5033 209.084 -46.3298 333.72 PRESSAVG: 44117000 -26.2033 -35.5641 -47.1238 -35.5641 14.2058 24.8337 -47.1238 24.8337 14.0946 GPRESSAVG: 44117000 -26.0976 -35.9216 -49.2608 -35.5247 15.25 23.1704 -44.5794 28.2805 14.565 TIMING: 44117000 CPU: 52531, 0.00971019/step Wall: 52531, 0.00971019/step, 15.8681 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44117000 1896.3127 10459.3609 6919.1015 78.7302 -81599.7726 732.3281 0.0000 0.0000 24353.5987 -37160.3404 309.4887 -61513.9391 -36982.0076 309.6414 319.7765 337.7582 349360.5852 0.6990 1.2391 PRESSURE: 44117500 -43.9729 -209.826 -148.751 -209.826 455.943 170.135 -148.751 170.135 302.742 GPRESSURE: 44117500 143.794 -289.866 -42.2727 -15.4893 373.459 166.349 -253.902 38.9561 276.877 PRESSAVG: 44117500 14.1217 28.9742 2.61602 28.9742 3.30301 -43.9167 2.61602 -43.9167 -2.36254 GPRESSAVG: 44117500 13.8496 28.7705 4.14396 29.0145 2.131 -43.467 3.3799 -43.5367 -2.70163 TIMING: 44117500 CPU: 52535.9, 0.00974199/step Wall: 52535.9, 0.00974199/step, 15.9187 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44117500 1998.1437 10340.9652 6889.1842 87.8753 -81713.6405 805.3140 0.0000 0.0000 24523.0352 -37069.1228 311.6419 -61592.1581 -36894.2363 310.6379 238.2376 264.7102 349149.8875 5.0207 4.4263 LDB: ============= START OF LOAD BALANCING ============== 52540 LDB: ============== END OF LOAD BALANCING =============== 52540 LDB: =============== DONE WITH MIGRATION ================ 52540 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52540.4 LDB: Largest compute 2463 load 0.041773 is 12.6% of average load 0.331115 LDB: Average compute 0.012528 is 3.8% of average load 0.331115 LDB: TIME 52540.4 LOAD: AVG 0.331115 MAX 0.353056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52540.4 LOAD: AVG 0.331115 MAX 0.353056 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52540.4 LOAD: AVG 0.331115 MAX 0.350731 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52540.4 LDB: =============== DONE WITH MIGRATION ================ 52540.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44118000 267.223 405.583 -163.769 405.583 190.103 229.388 -163.769 229.388 -100.711 GPRESSURE: 44118000 296.7 338.453 -204.658 327.751 322.848 132.624 -176.77 62.359 -167.693 PRESSAVG: 44118000 6.57908 34.4713 -14.9657 34.4713 63.6922 -45.2471 -14.9657 -45.2471 14.8806 GPRESSAVG: 44118000 5.88398 35.8978 -14.7193 32.8665 64.4622 -45.1996 -14.5249 -47.6849 16.9137 TIMING: 44118000 CPU: 52540.7, 0.00975884/step Wall: 52540.7, 0.00975884/step, 15.9449 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44118000 1909.3538 10339.0918 6910.1252 81.0103 -81201.8665 473.8112 0.0000 0.0000 24236.2616 -37252.2126 307.9976 -61488.4742 -37077.5513 309.3711 118.8719 150.6184 349197.4735 28.3839 29.0866 PRESSURE: 44118500 589.839 121.234 -163.188 121.234 -342.837 -35.1474 -163.188 -35.1474 278.291 GPRESSURE: 44118500 626.237 165.613 -251.912 131.744 -250.815 -150.215 -154.228 132.69 196.373 PRESSAVG: 44118500 21.1019 39.7218 -68.1419 39.7218 -45.7196 -4.47451 -68.1419 -4.47451 -1.1233 GPRESSAVG: 44118500 21.2909 37.4896 -67.4709 41.0063 -46.9327 -2.44596 -69.54 -3.04882 -1.79115 TIMING: 44118500 CPU: 52545.6, 0.00968285/step Wall: 52545.6, 0.00968285/step, 15.8194 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44118500 1885.7940 10442.1081 6904.8173 96.8206 -81316.2115 481.2889 0.0000 0.0000 24353.8450 -37151.5377 309.4918 -61505.3827 -36970.1944 308.7275 175.0978 190.5984 348910.1669 -8.5804 -9.1443 PRESSURE: 44119000 136.831 -36.6915 -118.925 -36.6915 -361.896 -145.416 -118.925 -145.416 373.112 GPRESSURE: 44119000 154.156 108.853 -105.538 -169.49 -262.59 95.6272 4.79061 -44.0935 240.572 PRESSAVG: 44119000 52.5616 -5.42285 -18.9935 -5.42285 -42.1016 -20.7638 -18.9935 -20.7638 45.9619 GPRESSAVG: 44119000 54.1193 -4.09031 -17.8361 -5.53011 -42.9335 -21.071 -18.4421 -20.3391 45.3576 TIMING: 44119000 CPU: 52550.4, 0.00969149/step Wall: 52550.4, 0.00969149/step, 15.8321 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44119000 1929.7009 10429.6222 6916.4403 90.3971 -81548.0403 649.1468 0.0000 0.0000 24525.5271 -37007.2059 311.6736 -61532.7330 -36827.9732 309.9864 49.3488 44.0460 349448.7194 18.8073 18.8478 LDB: ============= START OF LOAD BALANCING ============== 52555.5 LDB: ============== END OF LOAD BALANCING =============== 52555.5 LDB: =============== DONE WITH MIGRATION ================ 52555.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52555.9 LDB: Largest compute 2523 load 0.042703 is 12.8% of average load 0.332664 LDB: Average compute 0.012535 is 3.8% of average load 0.332664 LDB: TIME 52555.9 LOAD: AVG 0.332664 MAX 0.353971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52555.9 LOAD: AVG 0.332664 MAX 0.353971 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52555.9 LOAD: AVG 0.332664 MAX 0.351998 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52555.9 LDB: =============== DONE WITH MIGRATION ================ 52555.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44119500 240.251 336.24 -45.4528 336.24 -46.5089 359.033 -45.4528 359.033 599.141 GPRESSURE: 44119500 221.163 292.453 12.8957 224.299 145.548 185.635 -85.422 335.579 456.455 PRESSAVG: 44119500 76.6364 52.7409 -15.6925 52.7409 -33.555 -52.5324 -15.6925 -52.5324 9.64341 GPRESSAVG: 44119500 74.2695 53.2239 -18.2459 52.2189 -33.0085 -50.8381 -15.7767 -52.5491 8.2221 TIMING: 44119500 CPU: 52555.3, 0.00972106/step Wall: 52555.3, 0.00972106/step, 15.8791 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44119500 1862.5386 10556.0866 6882.4699 90.8030 -81059.2090 305.8769 0.0000 0.0000 24330.9885 -37030.4455 309.2014 -61361.4340 -36857.8262 310.9283 264.2943 274.3889 348757.6122 17.5749 16.4944 PRESSURE: 44120000 351.087 338.627 -5.26781 338.627 47.0581 18.4844 -5.26781 18.4844 -841.708 GPRESSURE: 44120000 108.821 332.09 11.1942 276.551 133.476 -197.73 -67.9922 -95.5388 -659.405 PRESSAVG: 44120000 15.3261 26.3592 -33.1162 26.3592 -40.9603 10.6095 -33.1162 10.6095 -19.8226 GPRESSAVG: 44120000 15.906 25.2628 -33.6277 26.4337 -40.0098 10.6314 -33.4028 10.0521 -20.0569 TIMING: 44120000 CPU: 52560.2, 0.00973028/step Wall: 52560.2, 0.00973028/step, 15.8928 hours remaining, 3945.199219 MB of memory 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 1882.5602 10425.2175 6882.4872 83.9168 -81595.0474 804.7025 0.0000 0.0000 24495.4892 -37020.6741 311.2919 -61516.1632 -36832.9476 310.8325 -147.8542 -139.0357 350368.0700 -15.1522 -14.7202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44120000 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: 44120500 -531.588 -105.175 -135.925 -105.175 -141.281 6.63602 -135.925 6.63602 -89.47 GPRESSURE: 44120500 -522.73 2.01997 -89.979 -187.169 -138.58 -141.669 -181.102 75.8898 -49.9544 PRESSAVG: 44120500 38.4056 14.7938 23.0737 14.7938 -91.317 -22.6999 23.0737 -22.6999 -5.42537 GPRESSAVG: 44120500 39.3632 13.25 24.0217 16.0341 -91.0798 -20.7534 24.9283 -23.0674 -3.94741 TIMING: 44120500 CPU: 52565, 0.0097843/step Wall: 52565, 0.0097843/step, 15.9797 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44120500 1922.2982 10553.1949 6881.9369 81.5849 -81595.2750 743.4506 0.0000 0.0000 24501.2000 -36911.6095 311.3644 -61412.8094 -36736.4106 310.8032 -254.1129 -237.0882 350812.4518 -19.4456 -18.5547 LDB: ============= START OF LOAD BALANCING ============== 52571.1 LDB: ============== END OF LOAD BALANCING =============== 52571.1 LDB: =============== DONE WITH MIGRATION ================ 52571.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52571.5 LDB: Largest compute 2463 load 0.041662 is 12.6% of average load 0.329852 LDB: Average compute 0.012451 is 3.8% of average load 0.329852 LDB: TIME 52571.5 LOAD: AVG 0.329852 MAX 0.360334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52571.5 LOAD: AVG 0.329852 MAX 0.360334 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52571.5 LOAD: AVG 0.329852 MAX 0.348445 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52571.5 LDB: =============== DONE WITH MIGRATION ================ 52571.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44121000 -63.6856 -41.1683 -263.401 -41.1683 -15.8178 -185.446 -263.401 -185.446 246.926 GPRESSURE: 44121000 54.2152 -143.829 -281.917 -24.3265 6.96272 -152.391 -65.5606 -214.417 141.644 PRESSAVG: 44121000 21.3977 6.1121 -52.9384 6.1121 -53.2523 9.1736 -52.9384 9.1736 10.7102 GPRESSAVG: 44121000 20.4851 5.59135 -55.0685 7.79652 -53.1545 7.78054 -49.5434 7.40728 12.4529 TIMING: 44121000 CPU: 52569.9, 0.00972458/step Wall: 52569.9, 0.00972458/step, 15.8808 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44121000 1903.0503 10498.1112 6857.6706 93.3806 -81647.5335 764.2478 0.0000 0.0000 24310.8923 -37220.1808 308.9460 -61531.0731 -37044.3749 310.0844 55.8075 67.6072 351008.7356 -7.0481 -6.7388 PRESSURE: 44121500 105.613 20.1065 222.595 20.1065 56.9031 -219.632 222.595 -219.632 661.677 GPRESSURE: 44121500 9.01537 9.64049 232.851 -44.4015 116.176 -217.711 334.809 -84.9795 819.738 PRESSAVG: 44121500 17.6173 -11.4953 -12.5571 -11.4953 -26.187 6.48755 -12.5571 6.48755 -4.91316 GPRESSAVG: 44121500 16.5708 -9.73984 -12.4004 -13.4224 -24.4388 7.36391 -13.945 6.57319 -3.97683 TIMING: 44121500 CPU: 52574.7, 0.00967732/step Wall: 52574.7, 0.00967732/step, 15.8023 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44121500 1851.8590 10445.2242 6919.8096 86.6460 -81519.3538 726.4360 0.0000 0.0000 24133.7447 -37355.6342 306.6948 -61489.3789 -37176.6747 309.0734 274.7312 314.9764 350798.5517 -4.4943 -3.9483 PRESSURE: 44122000 762.515 -270.139 66.6975 -270.139 664.194 -367.94 66.6975 -367.94 -754.876 GPRESSURE: 44122000 613.924 -278.746 -50.843 -279.943 686.233 -372.511 81.53 -198.494 -533.633 PRESSAVG: 44122000 1.36729 -21.4938 18.1289 -21.4938 22.154 10.9611 18.1289 10.9611 -8.74109 GPRESSAVG: 44122000 2.48494 -24.0267 17.7772 -20.9253 21.8775 12.0147 17.6314 11.9544 -7.86625 TIMING: 44122000 CPU: 52579.6, 0.00965306/step Wall: 52579.6, 0.00965306/step, 15.7613 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44122000 1963.2622 10567.6407 6918.9076 87.8350 -81927.3583 781.1937 0.0000 0.0000 24264.6728 -37343.8463 308.3586 -61608.5192 -37172.9366 309.0446 223.9442 255.5081 351061.5518 4.9267 5.4987 PRESSURE: 44122500 272.656 122.793 68.1469 122.793 307.656 23.3973 68.1469 23.3973 289.408 GPRESSURE: 44122500 379.928 251.586 102.868 281.273 263.743 -11.4037 233.156 -153.299 281.01 PRESSAVG: 44122500 41.3244 7.43523 13.7376 7.43523 -50.2318 4.02934 13.7376 4.02934 -8.8212 GPRESSAVG: 44122500 40.8194 9.85436 14.8455 5.7036 -49.7427 2.84334 13.9871 3.00917 -8.63052 TIMING: 44122500 CPU: 52584.4, 0.00965759/step Wall: 52584.4, 0.00965759/step, 15.7674 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44122500 1892.3632 10370.0027 6953.3385 96.7068 -81814.2165 973.5746 0.0000 0.0000 24391.4203 -37136.8104 309.9693 -61528.2307 -36961.4166 309.2768 289.9067 308.2272 351234.7933 -5.9095 -5.8513 LDB: ============= START OF LOAD BALANCING ============== 52586.6 LDB: ============== END OF LOAD BALANCING =============== 52586.6 LDB: =============== DONE WITH MIGRATION ================ 52586.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52587 LDB: Largest compute 95 load 0.042806 is 13.0% of average load 0.328338 LDB: Average compute 0.012445 is 3.8% of average load 0.328338 LDB: TIME 52587 LOAD: AVG 0.328338 MAX 0.349982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52587 LOAD: AVG 0.328338 MAX 0.349982 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52587 LOAD: AVG 0.328338 MAX 0.347854 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52587 LDB: =============== DONE WITH MIGRATION ================ 52587 Info: useSync: 1 useProxySync: 0 PRESSURE: 44123000 -150.635 -253.984 -171.359 -253.984 -99.7735 -106.428 -171.359 -106.428 212.677 GPRESSURE: 44123000 -52.4422 -127.553 -2.92832 -330.349 -31.2913 69.646 -104.436 68.8836 99.2802 PRESSAVG: 44123000 23.4508 26.3436 14.0468 26.3436 -46.1546 17.1997 14.0468 17.1997 -5.29352 GPRESSAVG: 44123000 25.3981 27.3532 14.0529 25.0822 -46.7419 17.1603 11.3813 17.161 -6.09422 TIMING: 44123000 CPU: 52589.2, 0.00967327/step Wall: 52589.2, 0.00967327/step, 15.7916 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44123000 1923.6321 10481.2784 6905.1796 88.5990 -81962.5823 1136.1157 0.0000 0.0000 24631.0274 -36796.7501 313.0143 -61427.7775 -36607.6836 310.3530 -12.5774 5.1822 350447.5518 -9.3324 -9.1460 PRESSURE: 44123500 220.451 -110.224 -10.4332 -110.224 -73.3896 -28.7655 -10.4332 -28.7655 -207.585 GPRESSURE: 44123500 192.812 44.3461 121.183 -101.56 -74.0118 48.8888 -22.5944 28.4966 -140.161 PRESSAVG: 44123500 22.9251 4.89838 -16.0242 4.89838 17.6844 -15.8831 -16.0242 -15.8831 24.1892 GPRESSAVG: 44123500 20.9609 4.53001 -17.3939 5.89925 18.114 -15.9872 -14.3937 -14.565 25.4244 TIMING: 44123500 CPU: 52594.1, 0.00964085/step Wall: 52594.1, 0.00964085/step, 15.7374 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44123500 1907.1067 10396.3264 6921.5605 82.7712 -81388.6818 716.3713 0.0000 0.0000 24510.2795 -36854.2663 311.4798 -61364.5458 -36666.8924 311.9312 -20.1743 -7.1204 350443.4438 21.5996 21.4998 PRESSURE: 44124000 -258.705 -506.803 -59.9392 -506.803 -184.594 -307.26 -59.9392 -307.26 336.36 GPRESSURE: 44124000 -159.425 -444.891 -39.1673 -378.554 -205.602 -137.49 -159.871 -405.336 391.412 PRESSAVG: 44124000 0.702827 -48.0954 -1.0796 -48.0954 -41.0996 -16.1564 -1.0796 -16.1564 -11.9525 GPRESSAVG: 44124000 1.87848 -48.3328 0.416913 -49.4211 -39.5731 -17.6681 -1.19831 -17.5385 -11.8912 TIMING: 44124000 CPU: 52598.8, 0.00957185/step Wall: 52598.8, 0.00957185/step, 15.6234 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44124000 1890.4611 10428.0287 6861.3030 82.8775 -81670.2624 760.3509 0.0000 0.0000 24422.8110 -37224.4303 310.3683 -61647.2413 -37041.1876 310.0312 -35.6466 8.7951 350539.2710 -17.4497 -16.5286 LDB: ============= START OF LOAD BALANCING ============== 52602 LDB: ============== END OF LOAD BALANCING =============== 52602 LDB: =============== DONE WITH MIGRATION ================ 52602 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52602.4 LDB: Largest compute 95 load 0.042817 is 13.0% of average load 0.329322 LDB: Average compute 0.012473 is 3.8% of average load 0.329322 LDB: TIME 52602.4 LOAD: AVG 0.329322 MAX 0.355767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52602.4 LOAD: AVG 0.329322 MAX 0.355767 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52602.4 LOAD: AVG 0.329322 MAX 0.347222 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52602.4 LDB: =============== DONE WITH MIGRATION ================ 52602.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44124500 152.68 203.459 -436.132 203.459 225.842 34.0163 -436.132 34.0163 304.341 GPRESSURE: 44124500 94.0339 77.5823 -430.353 100.57 353.315 -116.264 -476.226 144.503 262.691 PRESSAVG: 44124500 -23.3156 28.7698 -38.6617 28.7698 10.8299 -26.3304 -38.6617 -26.3304 5.47213 GPRESSAVG: 44124500 -23.3611 28.1147 -37.4355 25.8688 10.0314 -26.626 -39.5709 -25.9998 5.07811 TIMING: 44124500 CPU: 52603.7, 0.00963334/step Wall: 52603.7, 0.00963335/step, 15.7224 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44124500 1884.6804 10479.0058 6906.8287 84.6783 -81475.0192 800.0440 0.0000 0.0000 24375.2931 -36944.4888 309.7644 -61319.7819 -36763.2075 310.6149 227.6211 236.6799 350273.2058 -2.3379 -2.7505 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 38.9306 112.301 -222.406 112.301 50.7571 -680.225 -222.406 -680.225 270.161 GPRESSURE: 44125000 217.792 153.622 -407.277 45.4401 -73.4578 -641.722 -164.633 -412.387 324.246 PRESSAVG: 44125000 41.374 21.5192 -0.652312 21.5192 -37.2308 58.428 -0.652312 58.428 21.8068 GPRESSAVG: 44125000 42.6078 19.7361 -0.512639 23.193 -39.1136 59.8773 -2.81722 58.3371 22.2367 TIMING: 44125000 CPU: 52608.5, 0.00965669/step Wall: 52608.5, 0.00965669/step, 15.7592 hours remaining, 3945.199219 MB of memory 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 1918.9165 10592.4382 6883.6090 97.9742 -81331.7660 672.2432 0.0000 0.0000 24402.0765 -36764.5086 310.1048 -61166.5851 -36589.7634 311.1553 119.9496 156.1934 349959.4087 8.6500 8.5769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44125000 PRESSURE: 44125500 -119.803 284.457 -119.864 284.457 217.933 405.058 -119.864 405.058 -65.4532 GPRESSURE: 44125500 -94.1648 80.2817 -102.604 418.833 258.001 326.583 13.1566 244.571 -101.143 PRESSAVG: 44125500 0.545302 27.1874 17.9414 27.1874 -37.4131 -0.53694 17.9414 -0.53694 -17.5411 GPRESSAVG: 44125500 0.876502 29.736 18.4374 26.8037 -36.455 -1.47237 20.51 0.410899 -17.6012 TIMING: 44125500 CPU: 52613.3, 0.00958849/step Wall: 52613.3, 0.00958849/step, 15.6466 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44125500 1883.4496 10491.7110 6917.0470 76.5583 -81278.1107 598.4621 0.0000 0.0000 24289.6032 -37021.2794 308.6754 -61310.8826 -36839.2002 310.0322 10.8921 20.8976 350951.6570 -18.1363 -17.7266 LDB: ============= START OF LOAD BALANCING ============== 52617.4 LDB: ============== END OF LOAD BALANCING =============== 52617.4 LDB: =============== DONE WITH MIGRATION ================ 52617.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52617.8 LDB: Largest compute 2527 load 0.043896 is 13.4% of average load 0.328430 LDB: Average compute 0.012454 is 3.8% of average load 0.328430 LDB: TIME 52617.8 LOAD: AVG 0.32843 MAX 0.350117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52617.8 LOAD: AVG 0.32843 MAX 0.350117 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52617.8 LOAD: AVG 0.32843 MAX 0.347801 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52617.8 LDB: =============== DONE WITH MIGRATION ================ 52617.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44126000 625.874 475.356 365.882 475.356 453.718 -155.224 365.882 -155.224 837.987 GPRESSURE: 44126000 534.916 548.747 209.86 370.275 572.13 -181.895 397.4 41.5909 753.683 PRESSAVG: 44126000 -44.8163 58.8442 -7.3851 58.8442 0.3024 49.7068 -7.3851 49.7068 -32.0709 GPRESSAVG: 44126000 -44.7057 59.7631 -8.66137 57.8282 2.51121 48.8325 -7.35422 52.3169 -33.133 TIMING: 44126000 CPU: 52618.1, 0.00964672/step Wall: 52618.1, 0.00964672/step, 15.7402 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44126000 1954.9891 10456.4936 6943.7197 98.2861 -81482.7785 799.2684 0.0000 0.0000 24465.7466 -36764.2751 310.9139 -61230.0217 -36597.4961 311.0053 639.1930 620.2427 350170.9463 -25.5283 -25.1092 PRESSURE: 44126500 -229.442 60.5623 126.786 60.5623 -424.842 147.172 126.786 147.172 -203.682 GPRESSURE: 44126500 -329.688 43.1343 213.282 -39.1023 -324.216 169.494 224.015 218.514 -110.642 PRESSAVG: 44126500 -19.1708 27.4452 4.03105 27.4452 -3.72992 -69.8713 4.03105 -69.8713 12.2761 GPRESSAVG: 44126500 -19.8697 28.5671 6.06593 26.1641 -3.49166 -68.2413 4.59002 -69.5122 12.746 TIMING: 44126500 CPU: 52622.9, 0.00959827/step Wall: 52622.9, 0.00959827/step, 15.6598 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44126500 1925.7943 10373.5789 6927.7664 87.5788 -81461.5228 691.9615 0.0000 0.0000 24411.9880 -37042.8549 310.2307 -61454.8429 -36862.8580 311.4030 -285.9885 -254.8489 353147.4535 -3.5416 -3.5385 PRESSURE: 44127000 292.625 -215.493 -321.194 -215.493 -339.854 510.213 -321.194 510.213 -329.32 GPRESSURE: 44127000 279.666 -289.477 -345.511 -336.007 -204.828 388.97 -225.79 573.304 -337.885 PRESSAVG: 44127000 -68.5119 -12.9817 -7.63322 -12.9817 16.7296 -20.4681 -7.63322 -20.4681 17.2744 GPRESSAVG: 44127000 -69.1556 -14.3758 -10.277 -10.6757 14.393 -20.6943 -8.96708 -20.1233 17.5139 TIMING: 44127000 CPU: 52627.8, 0.00972172/step Wall: 52627.8, 0.00972172/step, 15.8599 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44127000 1909.2936 10566.8361 6937.4898 104.5775 -81569.9703 699.9274 0.0000 0.0000 24300.7511 -37051.0949 308.8171 -61351.8460 -36869.9890 309.5061 -125.5162 -87.6826 349987.6350 -11.5026 -12.4162 LDB: ============= START OF LOAD BALANCING ============== 52632.9 LDB: ============== END OF LOAD BALANCING =============== 52632.9 LDB: =============== DONE WITH MIGRATION ================ 52632.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52633.3 LDB: Largest compute 2527 load 0.041244 is 12.5% of average load 0.329255 LDB: Average compute 0.012440 is 3.8% of average load 0.329255 LDB: TIME 52633.3 LOAD: AVG 0.329255 MAX 0.357727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52633.3 LOAD: AVG 0.329255 MAX 0.357727 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52633.3 LOAD: AVG 0.329255 MAX 0.348182 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52633.3 LDB: =============== DONE WITH MIGRATION ================ 52633.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44127500 -229.685 -140.495 272.019 -140.495 445.386 58.3749 272.019 58.3749 -266.263 GPRESSURE: 44127500 34.3278 14.5205 171.263 -94.8208 281.48 -14.0591 239.686 77.7031 -315.065 PRESSAVG: 44127500 -42.5897 45.5884 19.7309 45.5884 26.9676 -0.221371 19.7309 -0.221372 21.1366 GPRESSAVG: 44127500 -43.0348 46.0133 20.1104 45.1291 27.4586 -0.286225 23.8669 -1.09682 21.1393 TIMING: 44127500 CPU: 52632.6, 0.00973307/step Wall: 52632.6, 0.00973307/step, 15.8771 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44127500 1878.5415 10517.5198 6904.2804 82.7224 -81286.9202 519.4660 0.0000 0.0000 24403.2976 -36981.0926 310.1203 -61384.3902 -36790.6763 310.6692 -16.8542 0.2475 349824.1593 1.8382 1.8544 PRESSURE: 44128000 -201.203 -54.1421 445.391 -54.1421 114.702 254.629 445.391 254.629 188.833 GPRESSURE: 44128000 -107.177 -150.526 493.736 -55.9927 48.5962 276.362 310.769 271.024 158.827 PRESSAVG: 44128000 -10.5526 4.77227 -26.3402 4.77227 3.61175 0.808808 -26.3402 0.808808 4.85923 GPRESSAVG: 44128000 -9.92061 4.81656 -25.8687 5.47962 4.17205 1.87926 -26.2109 2.10644 3.97469 TIMING: 44128000 CPU: 52637.5, 0.00963893/step Wall: 52637.5, 0.00963893/step, 15.7222 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44128000 1945.8878 10457.2938 6930.0664 82.3795 -81420.3343 558.9471 0.0000 0.0000 24423.9001 -37021.8594 310.3821 -61445.7596 -36843.7592 310.1994 34.1109 33.4152 349833.7212 -0.6939 -0.5913 PRESSURE: 44128500 -112.375 -378.37 -202.712 -378.37 203.753 -6.76446 -202.712 -6.76446 457.924 GPRESSURE: 44128500 -79.3068 -266.003 -265.38 -319.261 200.841 23.3372 -107.559 66.769 510.479 PRESSAVG: 44128500 -26.4087 19.8496 10.0072 19.8496 19.2595 -53.4458 10.0072 -53.4458 17.8107 GPRESSAVG: 44128500 -25.5118 21.6296 10.2074 20.0368 20.712 -53.0178 9.73417 -52.5267 18.5165 TIMING: 44128500 CPU: 52642.2, 0.00956336/step Wall: 52642.2, 0.00956336/step, 15.5976 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44128500 1895.5510 10502.9165 6917.1405 93.2388 -81463.3855 701.9978 0.0000 0.0000 24328.9215 -37023.6195 309.1751 -61352.5410 -36840.9447 309.9852 183.1008 210.6710 349689.1880 3.5538 4.5722 LDB: ============= START OF LOAD BALANCING ============== 52648.3 LDB: ============== END OF LOAD BALANCING =============== 52648.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52648.3 LDB: ============= START OF LOAD BALANCING ============== 52648.7 LDB: Largest compute 95 load 0.045684 is 13.9% of average load 0.328775 LDB: Average compute 0.012471 is 3.8% of average load 0.328775 LDB: TIME 52648.7 LOAD: AVG 0.328775 MAX 0.352699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52648.7 LOAD: AVG 0.328775 MAX 0.352699 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52648.7 LOAD: AVG 0.328775 MAX 0.347663 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52648.7 LDB: =============== DONE WITH MIGRATION ================ 52648.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44129000 -156.869 78.6826 22.6159 78.6826 -130.185 -431.299 22.6159 -431.299 33.0714 GPRESSURE: 44129000 -16.2208 -3.49588 -7.11835 102.495 -43.8818 -462.278 103.263 -301.966 -79.8794 PRESSAVG: 44129000 -40.008 -77.6744 -17.8458 -77.6744 -6.09082 -66.4291 -17.8458 -66.4291 13.6587 GPRESSAVG: 44129000 -40.5394 -77.988 -18.331 -76.8559 -3.98111 -66.9184 -18.3746 -66.0855 13.2661 TIMING: 44129000 CPU: 52647.1, 0.00969527/step Wall: 52647.1, 0.00969527/step, 15.8114 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44129000 1830.6258 10344.3000 6962.9295 94.4091 -81351.7633 431.8606 0.0000 0.0000 24444.2832 -37243.3550 310.6411 -61687.6382 -37056.9686 309.3406 -84.6608 -46.6607 348773.0571 -10.8134 -10.4182 PRESSURE: 44129500 91.9992 -251.61 -148.177 -251.61 -48.2504 -286.599 -148.177 -286.599 -506.669 GPRESSURE: 44129500 207.432 -316.622 -254.533 -211.116 -27.9117 -307.354 52.9278 -234.577 -479.212 PRESSAVG: 44129500 16.4947 -18.6509 19.4863 -18.6509 29.9476 -28.1967 19.4863 -28.1967 -13.9902 GPRESSAVG: 44129500 15.5779 -20.2688 20.092 -17.0489 31.4621 -26.2742 18.5138 -28.9002 -15.5341 TIMING: 44129500 CPU: 52651.9, 0.00963063/step Wall: 52651.9, 0.00963063/step, 15.7046 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44129500 1919.4729 10465.5204 6873.3724 93.8422 -81572.2450 776.2713 0.0000 0.0000 24392.6630 -37051.1029 309.9851 -61443.7659 -36880.1945 309.8479 -154.3069 -99.8974 349444.4474 10.8174 10.5020 PRESSURE: 44130000 -296.655 0.627369 48.1556 0.627369 -50.4731 0.785468 48.1556 0.785468 -514.943 GPRESSURE: 44130000 -311.974 -150.477 11.1361 45.1613 -22.0475 -53.9742 246.208 20.442 -551.696 PRESSAVG: 44130000 -29.2639 -33.2862 17.0413 -33.2862 28.8408 4.56381 17.0413 4.56381 -16.1963 GPRESSAVG: 44130000 -28.3927 -34.975 15.6879 -34.145 30.2032 4.61366 16.831 3.05505 -17.0728 TIMING: 44130000 CPU: 52656.7, 0.00964326/step Wall: 52656.7, 0.00964326/step, 15.7239 hours remaining, 3945.199219 MB of memory 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 1895.1959 10426.5410 6849.9573 94.2102 -81723.7924 721.0620 0.0000 0.0000 24463.7745 -37273.0516 310.8888 -61736.8261 -37097.9071 308.9117 -287.3570 -295.2393 351688.8551 -5.5398 -5.0874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44130000 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: 44130500 903.002 88.0502 252.108 88.0502 679.675 206.256 252.108 206.256 510.58 GPRESSURE: 44130500 838.944 15.8465 234.351 34.8422 817.181 101.899 275.977 189.285 483.166 PRESSAVG: 44130500 -58.9504 28.1548 101.369 28.1548 48.745 -19.9775 101.369 -19.9775 12.0508 GPRESSAVG: 44130500 -58.1787 26.7451 100.118 28.7541 49.1473 -19.7971 101.374 -17.5009 12.5164 TIMING: 44130500 CPU: 52661.5, 0.00962941/step Wall: 52661.5, 0.00962941/step, 15.7 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44130500 1890.9186 10639.2332 6891.1325 81.8228 -81403.4153 589.2717 0.0000 0.0000 24415.2839 -36895.7527 310.2726 -61311.0366 -36718.1374 310.4371 697.7526 713.0972 348992.3441 0.6151 1.1617 LDB: ============= START OF LOAD BALANCING ============== 52663.7 LDB: ============== END OF LOAD BALANCING =============== 52663.7 LDB: =============== DONE WITH MIGRATION ================ 52663.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52664.1 LDB: Largest compute 100 load 0.045698 is 13.8% of average load 0.331557 LDB: Average compute 0.012518 is 3.8% of average load 0.331557 LDB: TIME 52664.1 LOAD: AVG 0.331557 MAX 0.350153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52664.1 LOAD: AVG 0.331557 MAX 0.350153 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52664.1 LOAD: AVG 0.331557 MAX 0.350153 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52664.1 LDB: =============== DONE WITH MIGRATION ================ 52664.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44131000 -41.4702 7.4892 300.86 7.4892 -216.522 110.836 300.86 110.836 -532.161 GPRESSURE: 44131000 87.0981 -51.1006 236.944 -22.1335 -191.934 131.498 46.5432 150.283 -647.303 PRESSAVG: 44131000 -33.4972 -2.09715 36.5909 -2.09715 31.7241 43.7556 36.5909 43.7556 -9.50433 GPRESSAVG: 44131000 -33.7916 0.326214 35.1532 -3.74731 29.6448 42.5904 37.573 43.9506 -11.2974 TIMING: 44131000 CPU: 52666.4, 0.00970223/step Wall: 52666.4, 0.00970223/step, 15.8173 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44131000 1951.6154 10447.3459 6945.9342 91.7315 -81413.9179 492.6636 0.0000 0.0000 24495.6070 -36989.0203 311.2934 -61484.6273 -36815.9582 311.0274 -263.3843 -250.7130 350345.6335 -3.7592 -5.1481 PRESSURE: 44131500 99.2497 -164.294 150.307 -164.294 -113.336 430.988 150.307 430.988 53.0087 GPRESSURE: 44131500 177.543 30.1405 153.179 -111.55 -154.024 473.609 107.775 423.476 48.4665 PRESSAVG: 44131500 -17.1612 14.9265 -3.53575 14.9265 3.00413 86.2547 -3.53575 86.2547 -6.99258 GPRESSAVG: 44131500 -18.2117 13.5852 -3.77269 17.2057 3.73106 86.0677 -2.84906 86.5601 -6.23947 TIMING: 44131500 CPU: 52671.2, 0.0096178/step Wall: 52671.2, 0.0096178/step, 15.6784 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44131500 1901.5981 10451.4451 6937.0796 95.9668 -81578.5388 632.3315 0.0000 0.0000 24435.6448 -37124.4729 310.5314 -61560.1176 -36943.9199 310.2139 12.9740 23.9950 350016.2890 -7.0499 -6.9067 PRESSURE: 44132000 197.042 38.8842 -11.8318 38.8842 -307.803 193.761 -11.8318 193.761 228.686 GPRESSURE: 44132000 156.577 241.226 -235.823 -67.3762 -192.042 35.0225 -74.2986 215.403 239.186 PRESSAVG: 44132000 38.0042 56.2684 40.0387 56.2684 7.15342 12.7101 40.0387 12.7101 -6.24608 GPRESSAVG: 44132000 37.9726 58.0386 39.3472 53.2676 5.66265 12.3606 39.3205 12.5031 -6.12917 TIMING: 44132000 CPU: 52676, 0.00958423/step Wall: 52676, 0.00958423/step, 15.6223 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44132000 1898.9257 10593.7845 6852.5264 100.5810 -81381.6884 628.2902 0.0000 0.0000 24380.8471 -36926.7335 309.8350 -61307.5806 -36750.0870 309.5877 39.3082 67.9072 350483.7780 12.9705 12.5020 LDB: ============= START OF LOAD BALANCING ============== 52679.1 LDB: ============== END OF LOAD BALANCING =============== 52679.1 LDB: =============== DONE WITH MIGRATION ================ 52679.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52679.5 LDB: Largest compute 2527 load 0.042048 is 12.8% of average load 0.328404 LDB: Average compute 0.012421 is 3.8% of average load 0.328404 LDB: TIME 52679.5 LOAD: AVG 0.328404 MAX 0.348304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52679.5 LOAD: AVG 0.328404 MAX 0.348304 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52679.5 LOAD: AVG 0.328404 MAX 0.347378 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52679.5 LDB: =============== DONE WITH MIGRATION ================ 52679.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44132500 -475.104 203.961 -77.6435 203.961 -221.571 -296.88 -77.6435 -296.88 39.951 GPRESSURE: 44132500 -537.809 198.656 7.22934 360.17 -157.618 -381.519 88.7305 -333.721 72.1321 PRESSAVG: 44132500 24.0541 77.7971 -29.6382 77.7971 -6.86837 -9.11663 -29.6382 -9.11663 -13.9328 GPRESSAVG: 44132500 24.6976 79.3643 -27.5381 79.1315 -8.82205 -7.72327 -29.1502 -11.0795 -14.7134 TIMING: 44132500 CPU: 52680.8, 0.00961075/step Wall: 52680.8, 0.00961075/step, 15.6642 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44132500 1951.4412 10398.7435 6929.9623 95.1217 -81599.8897 776.6530 0.0000 0.0000 24470.4648 -36977.5031 310.9739 -61447.9679 -36797.4192 311.1277 -218.9081 -207.7651 350690.6215 1.0843 0.3874 PRESSURE: 44133000 -285.294 -259.335 -125.987 -259.335 525.682 -70.3731 -125.987 -70.3731 479.293 GPRESSURE: 44133000 -108.471 -228.587 -51.7491 -234.903 439.09 -39.625 -245.6 -216.324 444.688 PRESSAVG: 44133000 -11.7432 54.8568 -25.8127 54.8568 -39.0301 -14.2218 -25.8127 -14.2218 13.1495 GPRESSAVG: 44133000 -12.3062 54.1229 -25.6578 54.0586 -37.8658 -16.3518 -26.7398 -13.1562 12.3174 TIMING: 44133000 CPU: 52685.6, 0.00964482/step Wall: 52685.6, 0.00964482/step, 15.7184 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44133000 1901.4845 10405.3394 6843.0000 92.5761 -81558.6371 716.9929 0.0000 0.0000 24241.2400 -37358.0043 308.0608 -61599.2443 -37178.2917 309.6173 239.8936 258.4357 351131.3033 -12.5412 -12.6182 PRESSURE: 44133500 95.7459 96.368 181.961 96.368 7.38645 174.147 181.961 174.147 -5.48486 GPRESSURE: 44133500 274.643 165.488 89.5428 -50.9127 -121.916 141.98 260.965 163.531 4.58501 PRESSAVG: 44133500 18.3917 47.2901 54.5869 47.2901 10.3104 16.02 54.5869 16.02 -57.1037 GPRESSAVG: 44133500 19.9414 48.2918 55.3474 48.215 12.4376 17.0455 55.6464 15.3448 -57.0811 TIMING: 44133500 CPU: 52690.4, 0.00963089/step Wall: 52690.4, 0.00963089/step, 15.6943 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44133500 1926.3017 10353.3318 6849.9937 88.2340 -81512.5467 772.6481 0.0000 0.0000 24347.9025 -37174.1348 309.4163 -61522.0373 -37001.5210 309.1814 32.5492 52.4375 349921.2226 -9.4672 -8.2340 LDB: ============= START OF LOAD BALANCING ============== 52694.5 LDB: ============== END OF LOAD BALANCING =============== 52694.5 LDB: =============== DONE WITH MIGRATION ================ 52694.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52694.9 LDB: Largest compute 2527 load 0.043912 is 13.3% of average load 0.329985 LDB: Average compute 0.012505 is 3.8% of average load 0.329985 LDB: TIME 52694.9 LOAD: AVG 0.329985 MAX 0.352351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52694.9 LOAD: AVG 0.329985 MAX 0.352351 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52694.9 LOAD: AVG 0.329985 MAX 0.348701 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52694.9 LDB: =============== DONE WITH MIGRATION ================ 52694.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44134000 -680.91 -188.821 597.814 -188.821 -1116.02 321.101 597.814 321.101 297.829 GPRESSURE: 44134000 -629.96 -182.944 701.912 -223.057 -945.132 129.157 518.81 186.865 172.57 PRESSAVG: 44134000 31.0556 31.5376 32.2245 31.5376 -67.5896 37.9091 32.2245 37.9091 -1.39485 GPRESSAVG: 44134000 32.5968 34.09 31.6349 29.1341 -67.8062 36.5044 32.4541 35.293 -1.26975 TIMING: 44134000 CPU: 52695.2, 0.00960376/step Wall: 52695.2, 0.00960376/step, 15.6488 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44134000 1927.2059 10316.3084 6901.9687 93.2578 -81332.6580 531.5807 0.0000 0.0000 24232.9738 -37329.3627 307.9558 -61562.3365 -37147.5916 310.2182 -499.7004 -467.5075 351085.6450 -12.6430 -12.1597 PRESSURE: 44134500 362.315 56.5139 -256.006 56.5139 -89.1184 -90.7918 -256.006 -90.7918 323.123 GPRESSURE: 44134500 462.704 -27.3142 -256.985 108.594 -91.7225 0.742379 -336.544 -16.7309 264.099 PRESSAVG: 44134500 -31.2205 59.6186 -4.53815 59.6186 -19.5774 49.1344 -4.53815 49.1344 -2.04009 GPRESSAVG: 44134500 -30.0762 57.1746 -3.72571 62.1964 -19.3078 50.2823 -4.41234 49.3054 -2.17678 TIMING: 44134500 CPU: 52700.1, 0.0096971/step Wall: 52700.1, 0.0096971/step, 15.7995 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44134500 1901.0819 10478.3569 6860.6700 94.2271 -81356.2293 557.1785 0.0000 0.0000 24425.9544 -37038.7604 310.4082 -61464.7148 -36862.6063 309.3047 198.7733 211.6937 349628.9503 -17.6127 -17.1869 WRITING COORDINATES TO DCD FILE AT STEP 44135000 WRITING COORDINATES TO RESTART FILE AT STEP 44135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44135000 41.1278 187.782 -531.25 187.782 159.446 33.8751 -531.25 33.8751 431.381 GPRESSURE: 44135000 137.239 24.7855 -307.681 -27.5374 226.204 123.316 -452.439 -32.0413 336.143 PRESSAVG: 44135000 15.5089 19.0344 9.45544 19.0344 -22.6936 32.8824 9.45544 32.8824 -3.05623 GPRESSAVG: 44135000 17.4681 17.1257 11.1447 18.5568 -25.5345 34.1289 10.1242 32.3782 -1.44957 TIMING: 44135000 CPU: 52704.9, 0.00971351/step Wall: 52704.9, 0.00971351/step, 15.8249 hours remaining, 3945.199219 MB of memory 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 1871.5249 10509.8176 6899.2052 93.5241 -81495.6018 603.2669 0.0000 0.0000 24527.0417 -36991.2215 311.6928 -61518.2631 -36818.3654 310.8482 210.6517 233.1952 349768.1449 -3.4136 -3.1720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44135000 WRITING VELOCITIES TO RESTART FILE AT STEP 44135000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 52710 LDB: ============== END OF LOAD BALANCING =============== 52710 LDB: =============== DONE WITH MIGRATION ================ 52710 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52710.4 LDB: Largest compute 2528 load 0.041893 is 12.7% of average load 0.329740 LDB: Average compute 0.012462 is 3.8% of average load 0.329740 LDB: TIME 52710.4 LOAD: AVG 0.32974 MAX 0.357471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52710.4 LOAD: AVG 0.32974 MAX 0.357471 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52710.4 LOAD: AVG 0.32974 MAX 0.348807 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52710.4 LDB: =============== DONE WITH MIGRATION ================ 52710.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44135500 190.301 -148.455 -183.103 -148.455 289.78 -99.0137 -183.103 -99.0137 160.063 GPRESSURE: 44135500 253.102 -276.065 -70.4725 -70.336 327.299 -85.3596 -305.556 -7.55249 155.601 PRESSAVG: 44135500 43.4585 72.2784 -33.9322 72.2784 6.29524 -21.7634 -33.9322 -21.7634 3.4951 GPRESSAVG: 44135500 43.2862 73.7968 -32.9107 73.8864 5.91528 -22.3057 -34.6596 -22.1543 2.70124 TIMING: 44135500 CPU: 52709.8, 0.00973861/step Wall: 52709.8, 0.00973861/step, 15.8645 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44135500 1909.8380 10244.7173 6909.2202 91.8635 -81602.0900 906.5920 0.0000 0.0000 24509.8444 -37030.0146 311.4743 -61539.8590 -36847.4656 310.0945 213.3812 245.3340 349847.6657 17.7496 17.3009 PRESSURE: 44136000 -320.745 100.414 202.074 100.414 -447.794 156.265 202.074 156.265 135.787 GPRESSURE: 44136000 -358.223 98.9817 134.874 265.556 -347.975 199.871 69.5138 134.043 115.844 PRESSAVG: 44136000 46.5729 16.8273 -20.0575 16.8273 -4.94197 37.1418 -20.0575 37.1418 -14.5228 GPRESSAVG: 44136000 46.5385 16.5763 -21.6633 15.4906 -7.12398 37.1415 -18.5166 38.5935 -13.8601 TIMING: 44136000 CPU: 52714.6, 0.00966622/step Wall: 52714.6, 0.00966622/step, 15.7452 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44136000 1944.0737 10282.7492 6923.6279 99.0784 -81370.9168 606.9965 0.0000 0.0000 24316.1501 -37198.2408 309.0128 -61514.3909 -37015.9604 309.7663 -210.9173 -196.7850 350843.0267 9.0361 8.5181 PRESSURE: 44136500 183.668 -101.818 268.109 -101.818 221.838 -130.294 268.109 -130.294 37.916 GPRESSURE: 44136500 299.983 -75.9982 351.01 -148.141 213.919 -204.592 256.176 -214.464 -22.3438 PRESSAVG: 44136500 22.9725 48.793 41.6056 48.793 -54.8437 -7.3412 41.6056 -7.3412 -14.2429 GPRESSAVG: 44136500 22.7414 49.6402 42.2434 48.7937 -56.1794 -7.53653 42.5771 -5.48862 -12.9959 TIMING: 44136500 CPU: 52719.5, 0.0096958/step Wall: 52719.5, 0.0096958/step, 15.792 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44136500 1907.6712 10381.0839 6936.2853 84.9021 -81529.1968 652.3659 0.0000 0.0000 24370.7423 -37196.1460 309.7066 -61566.8884 -37021.9054 310.0899 147.8074 163.8528 348620.6293 -15.3714 -15.4780 LDB: ============= START OF LOAD BALANCING ============== 52725.5 LDB: ============== END OF LOAD BALANCING =============== 52725.5 LDB: =============== DONE WITH MIGRATION ================ 52725.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52725.9 LDB: Largest compute 2527 load 0.048840 is 14.8% of average load 0.330513 LDB: Average compute 0.012478 is 3.8% of average load 0.330513 LDB: TIME 52725.9 LOAD: AVG 0.330513 MAX 0.360677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52725.9 LOAD: AVG 0.330513 MAX 0.360677 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52725.9 LOAD: AVG 0.330513 MAX 0.349407 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52725.9 LDB: =============== DONE WITH MIGRATION ================ 52725.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44137000 -131.892 186.954 112.882 186.954 -203.534 -89.5669 112.882 -89.5669 -173.582 GPRESSURE: 44137000 -134.166 73.2552 -31.266 376.287 -167.189 -101.807 75.0805 22.9901 -196.978 PRESSAVG: 44137000 -10.3193 -6.68556 60.5485 -6.68556 28.1893 77.0445 60.5485 77.0445 13.0033 GPRESSAVG: 44137000 -10.6062 -8.53508 61.4625 -6.5157 29.1406 75.6446 60.0252 72.5246 12.6203 TIMING: 44137000 CPU: 52724.3, 0.00972541/step Wall: 52724.3, 0.00972541/step, 15.8389 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44137000 1894.8219 10557.2622 6884.9203 100.0181 -81591.7659 618.1143 0.0000 0.0000 24577.4511 -36959.1782 312.3334 -61536.6292 -36778.1798 310.5431 -169.6694 -166.1111 350817.6530 10.2911 10.3849 PRESSURE: 44137500 510.514 -130.898 139.997 -130.898 -511.672 -157.336 139.997 -157.336 -612.823 GPRESSURE: 44137500 494.709 -333.486 128.275 -255.965 -540.027 -122.882 276.109 -69.9089 -590.148 PRESSAVG: 44137500 60.5867 72.6103 7.33457 72.6103 -53.1518 27.2788 7.33457 27.2788 -9.47127 GPRESSAVG: 44137500 62.1295 76.3863 9.0942 68.8838 -54.7447 27.6225 8.24686 27.2714 -9.52981 TIMING: 44137500 CPU: 52729.2, 0.00975502/step Wall: 52729.2, 0.00975502/step, 15.8858 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44137500 1924.1682 10564.1765 6906.8156 83.2122 -81690.3193 642.5380 0.0000 0.0000 24445.3043 -37124.1046 310.6541 -61569.4090 -36959.6423 309.9256 -204.6602 -211.8221 349433.2946 -0.6788 -0.7150 PRESSURE: 44138000 -468.009 39.8451 -210.277 39.8451 -8.73796 -152.493 -210.277 -152.493 -30.523 GPRESSURE: 44138000 -521.929 -39.9341 -220.732 204.049 -6.77167 -2.75639 -10.4961 -182.141 64.9791 PRESSAVG: 44138000 35.1892 43.4548 65.7021 43.4548 -42.8866 16.7255 65.7021 16.7255 -21.7613 GPRESSAVG: 44138000 34.8006 42.7027 63.8614 45.8909 -43.7031 16.3231 64.9864 17.8812 -20.9146 TIMING: 44138000 CPU: 52734.1, 0.00965742/step Wall: 52734.1, 0.00965742/step, 15.7255 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44138000 1954.0237 10549.6330 6890.7608 92.5382 -81275.3688 453.2200 0.0000 0.0000 24447.6084 -36887.5847 310.6834 -61335.1932 -36721.3337 310.5878 -169.0899 -154.5740 349773.8826 -9.8196 -9.9390 PRESSURE: 44138500 4.22179 287.597 234.963 287.597 113.497 -80.2754 234.963 -80.2754 -95.0248 GPRESSURE: 44138500 94.5841 242.316 381.362 272.513 -30.9637 -91.8956 267.974 -15.9159 -10.1188 PRESSAVG: 44138500 -8.56222 25.3684 36.6021 25.3684 25.5694 27.0731 36.6021 27.0731 9.45622 GPRESSAVG: 44138500 -7.52051 26.6889 37.4068 24.885 25.5144 25.4397 35.6339 29.0084 9.70016 TIMING: 44138500 CPU: 52738.9, 0.00971231/step Wall: 52738.9, 0.0097123/step, 15.8135 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44138500 1938.8398 10410.0970 6834.4161 92.9705 -81411.2965 627.3870 0.0000 0.0000 24596.1336 -36911.4524 312.5709 -61507.5860 -36733.4947 310.7912 7.5648 17.8339 349778.0127 8.8211 9.2313 LDB: ============= START OF LOAD BALANCING ============== 52741.1 LDB: ============== END OF LOAD BALANCING =============== 52741.1 LDB: =============== DONE WITH MIGRATION ================ 52741.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52741.5 LDB: Largest compute 2527 load 0.042997 is 13.0% of average load 0.330005 LDB: Average compute 0.012461 is 3.8% of average load 0.330005 LDB: TIME 52741.5 LOAD: AVG 0.330005 MAX 0.352602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52741.5 LOAD: AVG 0.330005 MAX 0.352602 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52741.5 LOAD: AVG 0.330005 MAX 0.349546 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52741.5 LDB: =============== DONE WITH MIGRATION ================ 52741.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44139000 -100.082 -184.006 -164.578 -184.006 -268.516 13.1642 -164.578 13.1642 -36.2329 GPRESSURE: 44139000 -35.8541 -172.965 -201.038 -329.624 -99.876 -74.6185 -100.884 17.0922 -261.042 PRESSAVG: 44139000 9.02544 8.65141 34.5086 8.65141 25.8564 22.5122 34.5086 22.5122 -29.1575 GPRESSAVG: 44139000 7.68126 7.91366 36.2443 8.4551 26.3503 21.8024 34.1986 19.5373 -29.1732 TIMING: 44139000 CPU: 52743.8, 0.00967831/step Wall: 52743.8, 0.00967831/step, 15.7568 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44139000 1909.0099 10449.2644 6952.0409 87.1704 -81456.1112 593.3436 0.0000 0.0000 24473.3904 -36991.8916 311.0110 -61465.2820 -36820.5333 311.1925 -134.9439 -132.2573 350179.9641 1.9081 1.6195 PRESSURE: 44139500 83.6514 251.403 -128.8 251.403 669.707 -331.36 -128.8 -331.36 725.432 GPRESSURE: 44139500 133.492 338.689 -115.698 289.616 773.324 -379.992 -127.008 -189.291 671.518 PRESSAVG: 44139500 -3.04787 -69.5995 15.3158 -69.5995 -16.7651 -43.4063 15.3158 -43.4063 5.66765 GPRESSAVG: 44139500 -3.27611 -69.9344 15.6786 -68.4015 -16.4239 -41.9637 14.9887 -42.5772 4.48653 TIMING: 44139500 CPU: 52748.6, 0.00967005/step Wall: 52748.6, 0.00967005/step, 15.742 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44139500 1959.5311 10488.5462 6938.1906 82.5496 -81676.0614 893.9762 0.0000 0.0000 24390.4776 -36922.7901 309.9574 -61313.2676 -36743.9909 311.2071 492.9301 526.1110 351549.5605 -4.7151 -5.0712 PRESSURE: 44140000 -208.136 30.87 110.167 30.87 197.889 95.1829 110.167 95.1829 -120.033 GPRESSURE: 44140000 -281.165 -17.3192 59.6341 181.089 217.915 82.0272 -3.00112 106.84 47.59 PRESSAVG: 44140000 -3.38087 0.278326 23.7221 0.278326 -46.3892 -6.75131 23.7221 -6.75131 4.61342 GPRESSAVG: 44140000 -5.89526 0.115163 21.8302 -0.783648 -46.96 -8.8857 22.1886 -6.43293 5.16219 TIMING: 44140000 CPU: 52753.4, 0.00966764/step Wall: 52753.4, 0.00966764/step, 15.7368 hours remaining, 3945.199219 MB of memory 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 1959.0007 10391.4393 6910.2620 82.2061 -81461.2238 529.8638 0.0000 0.0000 24484.6926 -37103.7592 311.1547 -61588.4519 -36919.8592 310.0436 -43.4266 -5.2197 350482.9370 -15.0522 -15.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44140000 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 LDB: ============= START OF LOAD BALANCING ============== 52756.6 LDB: ============== END OF LOAD BALANCING =============== 52756.6 LDB: =============== DONE WITH MIGRATION ================ 52756.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52757 LDB: Largest compute 2527 load 0.041901 is 12.7% of average load 0.329067 LDB: Average compute 0.012440 is 3.8% of average load 0.329067 LDB: TIME 52757 LOAD: AVG 0.329067 MAX 0.350252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52757 LOAD: AVG 0.329067 MAX 0.350252 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52757 LOAD: AVG 0.329067 MAX 0.348096 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52757 LDB: =============== DONE WITH MIGRATION ================ 52757 Info: useSync: 1 useProxySync: 0 PRESSURE: 44140500 -312.726 -155.955 99.0944 -155.955 -651.188 -130.571 99.0944 -130.571 -71.4721 GPRESSURE: 44140500 -264.766 9.17142 120.693 -152.143 -567.833 27.1774 -31.4772 -150.34 -98.9316 PRESSAVG: 44140500 -22.2816 24.7555 36.0053 24.7555 7.24766 44.7406 36.0053 44.7406 16.2738 GPRESSAVG: 44140500 -21.1874 24.8503 35.8691 23.8917 7.81044 46.2429 36.4648 41.9141 16.3479 TIMING: 44140500 CPU: 52758.3, 0.00969551/step Wall: 52758.3, 0.00969551/step, 15.7808 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44140500 1950.7404 10465.0228 6969.1125 90.5293 -81464.0546 646.1051 0.0000 0.0000 24425.5778 -36916.9668 310.4034 -61342.5446 -36736.2046 310.3419 -345.1285 -310.5101 351180.5574 0.4133 0.9903 PRESSURE: 44141000 -375.266 -152.045 -22.9604 -152.045 339.991 338.437 -22.9604 338.437 -300.064 GPRESSURE: 44141000 -383.317 -111.437 35.6407 -162.397 187.572 288.061 -119.283 311.265 -110.271 PRESSAVG: 44141000 -43.7296 20.3916 17.8057 20.3916 58.3995 -7.06823 17.8057 -7.06823 30.1213 GPRESSAVG: 44141000 -44.2095 20.0276 17.8439 21.4687 59.0338 -5.03923 14.6457 -9.81077 28.5024 TIMING: 44141000 CPU: 52763.1, 0.00960219/step Wall: 52763.1, 0.00960219/step, 15.6276 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44141000 1938.2118 10346.2044 6932.3356 86.3625 -81250.3620 517.0967 0.0000 0.0000 24329.0596 -37101.0912 309.1769 -61430.1509 -36917.7753 309.6858 -111.7798 -102.0053 350641.3731 14.9304 14.4422 PRESSURE: 44141500 -164.674 -30.4813 -105.677 -30.4813 -101.446 162.177 -105.677 162.177 0.995339 GPRESSURE: 44141500 -44.8252 -178.924 -130.017 88.7958 -101.996 321.345 -78.2692 219.575 15.5889 PRESSAVG: 44141500 10.6175 2.72021 36.3111 2.72021 32.581 53.23 36.3111 53.23 2.46501 GPRESSAVG: 44141500 11.345 3.95776 36.0004 3.59069 29.7671 51.9035 35.0429 54.3487 2.80583 TIMING: 44141500 CPU: 52767.9, 0.00961148/step Wall: 52767.9, 0.00961147/step, 15.6413 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44141500 1940.8277 10227.4220 6882.8681 88.3336 -81394.7923 588.1297 0.0000 0.0000 24348.7545 -37318.4567 309.4271 -61667.2111 -37146.0239 309.4882 -88.3748 -43.7440 351132.7540 15.2212 14.6393 LDB: ============= START OF LOAD BALANCING ============== 52772 LDB: ============== END OF LOAD BALANCING =============== 52772 LDB: =============== DONE WITH MIGRATION ================ 52772 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52772.4 LDB: Largest compute 111 load 0.040968 is 12.4% of average load 0.329187 LDB: Average compute 0.012444 is 3.8% of average load 0.329187 LDB: TIME 52772.4 LOAD: AVG 0.329187 MAX 0.351351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52772.4 LOAD: AVG 0.329187 MAX 0.351351 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52772.4 LOAD: AVG 0.329187 MAX 0.348087 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52772.4 LDB: =============== DONE WITH MIGRATION ================ 52772.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44142000 165.496 160.003 -175.489 160.003 196.504 -341.083 -175.489 -341.083 513.988 GPRESSURE: 44142000 287.68 264.417 -269.145 199.268 244.279 -157.776 -248.66 -286.889 425.921 PRESSAVG: 44142000 34.4009 17.1475 25.7768 17.1475 -24.0197 19.9931 25.7768 19.9931 -0.50115 GPRESSAVG: 44142000 33.4493 17.1091 25.2324 16.3621 -24.453 18.8897 28.1212 20.483 -0.452684 TIMING: 44142000 CPU: 52772.7, 0.00965049/step Wall: 52772.7, 0.0096505/step, 15.7035 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44142000 1906.9636 10314.4144 6896.7393 105.0244 -81605.5363 659.4767 0.0000 0.0000 24412.4983 -37310.4196 310.2372 -61722.9179 -37132.3506 308.9290 291.9960 319.2931 348884.1636 3.2933 2.8479 PRESSURE: 44142500 425.792 -34.3956 123.015 -34.3956 -352.099 -257.424 123.015 -257.424 26.407 GPRESSURE: 44142500 376.029 -128.912 110.507 -19.9545 -333.815 -104.027 -7.75523 -358.829 44.5603 PRESSAVG: 44142500 65.9498 49.4727 -37.7869 49.4727 7.02823 -12.2081 -37.7869 -12.2081 19.7732 GPRESSAVG: 44142500 67.4776 50.2506 -35.1724 51.6221 9.78057 -12.2916 -38.4405 -14.14 20.023 TIMING: 44142500 CPU: 52777.5, 0.00963187/step Wall: 52777.5, 0.00963187/step, 15.6719 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44142500 1881.7890 10419.7009 6924.5901 91.3990 -81506.8317 786.2675 0.0000 0.0000 24385.7623 -37017.3230 309.8974 -61403.0853 -36839.6868 308.9004 33.3664 28.9246 349946.6384 30.9171 32.4270 PRESSURE: 44143000 349.202 248.181 150.677 248.181 -411.096 227.095 150.677 227.095 336.327 GPRESSURE: 44143000 270.987 301.365 109.697 149.332 -368.908 257.836 114.01 85.6638 446.426 PRESSAVG: 44143000 -10.4949 24.9609 55.4101 24.9609 -0.476661 27.7815 55.4101 27.7815 -8.37876 GPRESSAVG: 44143000 -9.84807 26.1109 54.4815 26.4298 -2.40693 28.6326 54.0855 27.5523 -7.30149 TIMING: 44143000 CPU: 52782.4, 0.00967341/step Wall: 52782.4, 0.00967341/step, 15.7381 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44143000 1924.9322 10363.5131 6928.1512 96.1492 -81425.5722 773.0789 0.0000 0.0000 24514.6864 -36825.0612 311.5358 -61339.7476 -36630.4862 311.4133 91.4778 116.1682 351259.7145 -6.4501 -6.5188 LDB: ============= START OF LOAD BALANCING ============== 52787.5 LDB: ============== END OF LOAD BALANCING =============== 52787.5 LDB: =============== DONE WITH MIGRATION ================ 52787.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52787.9 LDB: Largest compute 2527 load 0.044317 is 13.5% of average load 0.329471 LDB: Average compute 0.012433 is 3.8% of average load 0.329471 LDB: TIME 52787.9 LOAD: AVG 0.329471 MAX 0.358766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52787.9 LOAD: AVG 0.329471 MAX 0.358766 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52787.9 LOAD: AVG 0.329471 MAX 0.348774 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52787.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52787.9 PRESSURE: 44143500 -298.18 24.7906 -435.566 24.7906 173.579 5.58682 -435.566 5.58682 18.6025 GPRESSURE: 44143500 -249.92 305.347 -269.364 140.71 87.0514 -138.387 -378.953 167.767 100.056 PRESSAVG: 44143500 -28.0268 24.7446 36.6871 24.7446 -16.784 -7.80287 36.6871 -7.80287 11.1115 GPRESSAVG: 44143500 -27.5076 24.0031 37.9898 25.9291 -15.7032 -10.6329 38.1918 -8.57003 11.4156 TIMING: 44143500 CPU: 52787.2, 0.00976995/step Wall: 52787.2, 0.00976995/step, 15.8938 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44143500 1995.5769 10568.4963 6893.4076 70.6833 -81325.4842 749.9089 0.0000 0.0000 24382.6674 -36664.7436 309.8581 -61047.4111 -36499.0827 311.4682 -35.3329 -20.9375 351380.3789 -11.2331 -10.5984 PRESSURE: 44144000 10.2096 -378.765 171.307 -378.765 -4.83809 101.212 171.307 101.212 -25.6416 GPRESSURE: 44144000 -21.9976 -398.243 31.2459 -256.98 -49.4328 -43.505 -18.594 195.973 104.298 PRESSAVG: 44144000 -39.591 18.4811 5.28517 18.4811 -12.0893 -44.8135 5.28517 -44.8135 -7.50773 GPRESSAVG: 44144000 -40.5367 17.9092 5.9144 18.1005 -13.1142 -45.7073 3.89321 -43.2355 -6.69056 TIMING: 44144000 CPU: 52792, 0.00961669/step Wall: 52792, 0.00961669/step, 15.6431 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44144000 1965.6311 10346.7293 6934.5827 94.4515 -81404.2224 845.7616 0.0000 0.0000 24457.7483 -36759.3180 310.8122 -61217.0662 -36587.4825 311.6038 -6.7567 10.9559 350255.6489 -19.7293 -20.1138 PRESSURE: 44144500 -356.103 -49.3551 -130.918 -49.3551 130.595 154.921 -130.918 154.921 146.729 GPRESSURE: 44144500 -262.591 -64.9364 -230.929 -70.0636 62.5355 91.4122 128.347 188.767 115.118 PRESSAVG: 44144500 4.42859 -11.1415 -58.6296 -11.1415 56.0109 57.0303 -58.6296 57.0303 5.93932 GPRESSAVG: 44144500 3.55587 -12.3164 -58.0501 -13.0697 57.0525 56.2355 -59.3146 54.7761 5.52264 TIMING: 44144500 CPU: 52796.9, 0.00967676/step Wall: 52796.9, 0.00967676/step, 15.7395 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44144500 1842.9339 10542.6968 6913.4787 87.1250 -81311.7990 704.9638 0.0000 0.0000 24401.0026 -36819.5983 310.0911 -61220.6009 -36643.4030 311.6558 -26.2597 -28.3126 351511.9042 22.1263 22.0437 LDB: ============= START OF LOAD BALANCING ============== 52802.9 LDB: ============== END OF LOAD BALANCING =============== 52802.9 LDB: =============== DONE WITH MIGRATION ================ 52802.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52803.3 LDB: Largest compute 132 load 0.041948 is 12.7% of average load 0.330943 LDB: Average compute 0.012440 is 3.8% of average load 0.330943 LDB: TIME 52803.3 LOAD: AVG 0.330943 MAX 0.355228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52803.3 LOAD: AVG 0.330943 MAX 0.355228 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52803.3 LOAD: AVG 0.330943 MAX 0.34931 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52803.3 LDB: =============== DONE WITH MIGRATION ================ 52803.3 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 -60.0327 -187.617 -120.108 -187.617 -89.5651 -133.295 -120.108 -133.295 -62.9122 GPRESSURE: 44145000 55.6773 -209.759 -236.416 -147.439 -75.1808 -297.497 -152.035 59.7115 -95.1853 PRESSAVG: 44145000 43.925 7.90093 2.63861 7.90093 -49.6898 59.3261 2.63861 59.3261 -22.2107 GPRESSAVG: 44145000 42.6886 8.43225 3.79223 9.68886 -49.6296 60.3803 0.563527 57.6078 -19.5532 TIMING: 44145000 CPU: 52801.8, 0.00977966/step Wall: 52801.8, 0.00977966/step, 15.9055 hours remaining, 3945.199219 MB of memory 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 1889.3069 10367.9829 6916.5748 82.9426 -81504.2899 683.2312 0.0000 0.0000 24453.2574 -37110.9942 310.7552 -61564.2516 -36940.7228 309.7904 -70.8367 -38.2296 351213.2836 -9.3252 -8.8314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44145000 PRESSURE: 44145500 30.972 241.06 188.811 241.06 591.918 137.53 188.811 137.53 320.968 GPRESSURE: 44145500 143.755 291.333 165.81 394.384 477.706 194.637 128.92 254.418 383.101 PRESSAVG: 44145500 8.34137 36.1489 28.1364 36.1489 -10.4281 -35.8186 28.1364 -35.8186 -43.7807 GPRESSAVG: 44145500 9.08861 38.4751 27.3465 34.8827 -10.2041 -34.0419 28.4113 -35.7889 -45.0892 TIMING: 44145500 CPU: 52806.6, 0.00962316/step Wall: 52806.6, 0.00962316/step, 15.6497 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44145500 1884.0423 10525.8150 6873.9203 90.9443 -81776.5419 1022.5478 0.0000 0.0000 24558.8924 -36820.3798 312.0976 -61379.2721 -36634.0363 310.0956 314.6193 334.8541 351687.6848 -15.2891 -15.4015 PRESSURE: 44146000 -234.532 -2.08048 9.60269 -2.08048 -334.601 149.657 9.60269 149.657 54.6877 GPRESSURE: 44146000 -231.49 -146.801 15.0023 41.1302 -275.314 49.0067 -113.747 145.583 55.9088 PRESSAVG: 44146000 33.3753 -30.3011 23.1154 -30.3011 -18.2385 54.1235 23.1154 54.1235 33.8067 GPRESSAVG: 44146000 34.6401 -31.8178 23.35 -29.4707 -17.5836 54.7511 23.0617 54.1555 34.4006 TIMING: 44146000 CPU: 52811.4, 0.00957675/step Wall: 52811.4, 0.00957675/step, 15.5729 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44146000 1877.5880 10485.6613 6877.8183 86.6360 -81422.5931 616.6734 0.0000 0.0000 24342.4842 -37135.7318 309.3475 -61478.2161 -36961.9165 309.8650 -171.4816 -150.2983 350629.1400 16.3145 17.1524 PRESSURE: 44146500 -54.1027 85.5578 131.278 85.5578 131.013 -88.191 131.278 -88.191 -177.863 GPRESSURE: 44146500 -7.64263 17.1036 14.5199 144.482 29.7344 -152.999 95.3828 -68.0894 -89.7605 PRESSAVG: 44146500 -49.7842 5.05887 4.54157 5.05887 67.5727 -7.00768 4.54157 -7.00768 5.62805 GPRESSAVG: 44146500 -49.4186 6.0148 6.0261 7.42526 66.5152 -6.03205 3.85678 -8.54118 7.2984 TIMING: 44146500 CPU: 52816.2, 0.0095598/step Wall: 52816.2, 0.0095598/step, 15.544 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44146500 1949.2801 10398.6044 6896.3578 92.9448 -81314.5393 446.6918 0.0000 0.0000 24341.9362 -37188.7242 309.3405 -61530.6604 -36997.9635 310.2118 -33.6509 -22.5563 350574.8452 7.8055 8.1317 LDB: ============= START OF LOAD BALANCING ============== 52818.3 LDB: ============== END OF LOAD BALANCING =============== 52818.3 LDB: =============== DONE WITH MIGRATION ================ 52818.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52818.7 LDB: Largest compute 2527 load 0.041431 is 12.5% of average load 0.331294 LDB: Average compute 0.012476 is 3.8% of average load 0.331294 LDB: TIME 52818.7 LOAD: AVG 0.331294 MAX 0.356534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52818.7 LOAD: AVG 0.331294 MAX 0.356534 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52818.7 LOAD: AVG 0.331294 MAX 0.350691 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52818.7 LDB: =============== DONE WITH MIGRATION ================ 52818.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44147000 -829.753 -127.951 -110.355 -127.951 -361.338 140.203 -110.355 140.203 -581.17 GPRESSURE: 44147000 -827.48 -238.884 -90.3464 -81.8648 -372.25 -32.9638 -80.2698 113.515 -490.673 PRESSAVG: 44147000 12.8998 8.68233 35.439 8.68233 24.5908 -15.5789 35.439 -15.5789 -3.11696 GPRESSAVG: 44147000 13.1746 8.03888 34.7539 8.81332 26.2308 -13.9943 35.9503 -14.3813 -3.39793 TIMING: 44147000 CPU: 52821, 0.00962133/step Wall: 52821, 0.00962133/step, 15.6427 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44147000 1914.5934 10371.2952 6911.2348 92.7275 -81412.2244 411.6612 0.0000 0.0000 24478.5596 -37232.1528 311.0767 -61710.7124 -37061.9597 309.9146 -590.7536 -563.4680 350894.5439 11.4579 12.0025 PRESSURE: 44147500 -375.133 61.7882 -129.607 61.7882 -535.513 117.823 -129.607 117.823 -365.51 GPRESSURE: 44147500 -315.289 233.8 -12.8578 33.3595 -503.541 199.531 -165.166 30.5059 -429.28 PRESSAVG: 44147500 -46.6377 10.1305 11.8116 10.1305 -4.53897 20.0973 11.8116 20.0973 10.4686 GPRESSAVG: 44147500 -46.8674 8.84008 9.38887 10.8286 -6.49307 18.8756 10.1753 18.7513 10.8502 TIMING: 44147500 CPU: 52825.7, 0.00955073/step Wall: 52825.7, 0.00955073/step, 15.5266 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44147500 1906.6279 10455.7174 6909.8312 97.6615 -81392.3431 486.9741 0.0000 0.0000 24567.6415 -36967.8895 312.2088 -61535.5310 -36788.3278 310.5216 -425.3852 -416.0367 350676.1508 -13.5694 -14.1701 PRESSURE: 44148000 108.169 273.256 -14.4446 273.256 -178.396 -9.77689 -14.4446 -9.77689 -208.456 GPRESSURE: 44148000 41.6353 283.573 -59.5019 170.868 -144.5 -0.707755 -93.5253 95.1671 -163.36 PRESSAVG: 44148000 22.4616 1.79182 9.16736 1.79182 -16.7776 47.0347 9.16736 47.0347 13.2562 GPRESSAVG: 44148000 22.2518 2.98092 8.15749 1.71121 -17.8381 48.8286 6.98938 48.6065 14.0381 TIMING: 44148000 CPU: 52830.5, 0.00957423/step Wall: 52830.5, 0.00957423/step, 15.5634 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44148000 1894.1160 10471.7262 6897.6521 90.4200 -81243.7700 586.4025 0.0000 0.0000 24531.9631 -36771.4900 311.7554 -61303.4531 -36589.8181 311.7860 -92.8942 -88.7417 350481.4965 6.3134 6.1506 LDB: ============= START OF LOAD BALANCING ============== 52833.7 LDB: ============== END OF LOAD BALANCING =============== 52833.7 LDB: =============== DONE WITH MIGRATION ================ 52833.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52834.1 LDB: Largest compute 2577 load 0.041762 is 12.7% of average load 0.329208 LDB: Average compute 0.012447 is 3.8% of average load 0.329208 LDB: TIME 52834.1 LOAD: AVG 0.329208 MAX 0.356357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52834.1 LOAD: AVG 0.329208 MAX 0.356357 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52834.1 LOAD: AVG 0.329208 MAX 0.347759 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52834.1 LDB: =============== DONE WITH MIGRATION ================ 52834.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44148500 -128.931 64.4458 437.28 64.4458 353.683 458.439 437.28 458.439 -351.413 GPRESSURE: 44148500 -158.794 -9.17516 482.853 77.5835 334.16 517.575 257.456 408.465 -244.715 PRESSAVG: 44148500 -5.07986 31.5696 -22.6318 31.5696 42.4758 -54.6459 -22.6318 -54.6459 35.8227 GPRESSAVG: 44148500 -5.6899 30.8338 -21.3725 30.3405 42.5421 -56.0404 -20.4074 -53.7702 35.4876 TIMING: 44148500 CPU: 52835.4, 0.00968818/step Wall: 52835.4, 0.00968818/step, 15.7473 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44148500 1872.4784 10418.5217 6912.7620 83.9703 -81395.6556 705.1044 0.0000 0.0000 24351.4593 -37051.3595 309.4615 -61402.8188 -36885.9758 311.4173 -42.2205 -23.1165 350239.0499 24.4062 24.1133 PRESSURE: 44149000 -248.908 35.4225 -423.127 35.4225 -227.091 -34.2367 -423.127 -34.2367 -79.8745 GPRESSURE: 44149000 -133.943 52.2936 -468.616 -8.9637 -175.664 48.2411 -471.803 32.6823 -148.951 PRESSAVG: 44149000 69.1985 16.9059 -7.30626 16.9059 -23.5989 14.8779 -7.30626 14.8779 20.7496 GPRESSAVG: 44149000 70.9262 16.6036 -6.99352 16.3389 -22.2023 16.9393 -9.96101 13.5545 21.5602 TIMING: 44149000 CPU: 52840.2, 0.00960895/step Wall: 52840.2, 0.00960895/step, 15.6172 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44149000 1930.3693 10484.3900 6895.6834 80.8898 -81431.9487 533.6963 0.0000 0.0000 24355.3610 -37151.5589 309.5111 -61506.9199 -36978.4811 310.0890 -185.2911 -152.8528 349656.5088 22.1164 23.4280 PRESSURE: 44149500 260.743 -248.249 199.283 -248.249 -34.6268 165.324 199.283 165.324 -38.9483 GPRESSURE: 44149500 84.0507 -232.858 355.723 -208.576 174.253 263.393 197.138 103.589 -54.1347 PRESSAVG: 44149500 -0.690035 16.7105 10.3672 16.7105 28.8948 -34.9341 10.3672 -34.9341 21.7879 GPRESSAVG: 44149500 -0.618565 16.9968 10.2518 19.6749 26.8434 -36.0861 11.4293 -32.4386 22.6879 TIMING: 44149500 CPU: 52845, 0.00964578/step Wall: 52845, 0.00964578/step, 15.6757 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44149500 1929.3390 10551.9476 6915.3301 87.9366 -81413.2817 480.9595 0.0000 0.0000 24340.0335 -37107.7355 309.3163 -61447.7690 -36929.4211 310.3032 62.3894 68.0565 349031.3781 16.6642 16.3042 LDB: ============= START OF LOAD BALANCING ============== 52849.1 LDB: ============== END OF LOAD BALANCING =============== 52849.1 LDB: =============== DONE WITH MIGRATION ================ 52849.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52849.5 LDB: Largest compute 2527 load 0.039950 is 12.1% of average load 0.330743 LDB: Average compute 0.012492 is 3.8% of average load 0.330743 LDB: TIME 52849.5 LOAD: AVG 0.330743 MAX 0.35431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52849.5 LOAD: AVG 0.330743 MAX 0.35431 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52849.5 LOAD: AVG 0.330743 MAX 0.350276 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52849.5 LDB: =============== DONE WITH MIGRATION ================ 52849.5 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 -209.386 -124.619 -191.035 -124.619 -403.832 -525.302 -191.035 -525.302 192.121 GPRESSURE: 44150000 -203.712 -244.645 -98.7219 19.5773 -288.263 -570.596 -182.127 -418.17 153.804 PRESSAVG: 44150000 2.91183 -31.8466 29.0025 -31.8466 5.21312 -37.3239 29.0025 -37.3239 1.03063 GPRESSAVG: 44150000 3.02741 -30.4399 29.5269 -34.694 4.72771 -38.6357 28.7268 -37.3983 1.9169 TIMING: 44150000 CPU: 52849.8, 0.00967906/step Wall: 52849.8, 0.00967906/step, 15.7285 hours remaining, 3945.199219 MB of memory 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 1878.8684 10431.6204 6929.7639 88.9742 -81519.5927 688.4547 0.0000 0.0000 24412.9856 -37088.9254 310.2434 -61501.9110 -36905.1080 309.6578 -140.3655 -112.7238 350839.8702 3.0519 3.2240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44150000 PRESSURE: 44150500 528.144 209.15 181.459 209.15 321.752 -484.769 181.459 -484.769 -84.6487 GPRESSURE: 44150500 527.58 198.274 76.0075 261.706 421.315 -444.939 95.9509 -600.309 -64.3266 PRESSAVG: 44150500 7.34257 48.4228 34.2037 48.4228 55.0187 0.773275 34.2037 0.773275 -16.0761 GPRESSAVG: 44150500 7.74285 48.9055 34.8931 48.6594 54.7757 1.51337 34.9622 1.33237 -15.7059 TIMING: 44150500 CPU: 52854.7, 0.00968139/step Wall: 52854.7, 0.00968139/step, 15.7309 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44150500 1852.1862 10298.4577 6960.7328 95.0076 -81599.2020 863.7285 0.0000 0.0000 24245.3905 -37283.6988 308.1136 -61529.0893 -37095.9608 309.8530 255.0823 294.8560 351642.3544 15.4284 15.6042 PRESSURE: 44151000 -307.641 170.204 -23.8595 170.204 -389.82 -222.02 -23.8595 -222.02 494.854 GPRESSURE: 44151000 -181.435 87.3917 -68.4954 70.1187 -367.415 -194.453 230.271 -259.295 474.292 PRESSAVG: 44151000 -17.3693 40.5645 61.7684 40.5645 -67.4977 -7.12363 61.7684 -7.12363 -12.3998 GPRESSAVG: 44151000 -18.5356 40.2415 60.4987 43.0292 -68.6335 -8.12832 61.7205 -7.54445 -12.8339 TIMING: 44151000 CPU: 52859.5, 0.00962284/step Wall: 52859.5, 0.00962284/step, 15.6344 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44151000 1894.8503 10418.0153 6898.4001 90.1192 -81452.4995 542.2557 0.0000 0.0000 24443.0074 -37165.8515 310.6249 -61608.8589 -36999.7950 308.5152 -67.5357 -24.8525 350057.9843 -32.4223 -33.3343 LDB: ============= START OF LOAD BALANCING ============== 52864.6 LDB: ============== END OF LOAD BALANCING =============== 52864.6 LDB: =============== DONE WITH MIGRATION ================ 52864.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52865 LDB: Largest compute 2503 load 0.041311 is 12.5% of average load 0.329627 LDB: Average compute 0.012500 is 3.8% of average load 0.329627 LDB: TIME 52865 LOAD: AVG 0.329627 MAX 0.351301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52865 LOAD: AVG 0.329627 MAX 0.351301 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52865 LOAD: AVG 0.329627 MAX 0.347984 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52865 LDB: =============== DONE WITH MIGRATION ================ 52865 Info: useSync: 1 useProxySync: 0 PRESSURE: 44151500 -142.372 200.419 234.059 200.419 -243.043 -156.92 234.059 -156.92 -34.2981 GPRESSURE: 44151500 -59.7398 187.835 253.263 115.051 -163.331 -196.417 112.697 -96.1681 -153.037 PRESSAVG: 44151500 8.99074 -9.69729 10.0859 -9.69729 -9.69413 -23.9856 10.0859 -23.9856 -2.69581 GPRESSAVG: 44151500 9.14225 -10.6432 11.6503 -10.7933 -8.66961 -24.1844 9.12864 -22.5524 -2.55942 TIMING: 44151500 CPU: 52864.3, 0.00967647/step Wall: 52864.3, 0.00967647/step, 15.7202 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44151500 1911.0079 10348.2054 6920.8916 84.3365 -81551.8297 620.8569 0.0000 0.0000 24161.0054 -37505.5259 307.0412 -61666.5313 -37327.9344 308.9838 -139.9044 -125.3693 350076.5537 -1.1331 -0.6956 PRESSURE: 44152000 233.783 275.95 142.763 275.95 143.794 -62.5383 142.763 -62.5383 -57.0672 GPRESSURE: 44152000 219.457 155.651 192.273 359.889 165.089 26.0278 136.032 -55.3247 -98.7855 PRESSAVG: 44152000 31.9174 21.7335 33.3043 21.7335 -48.672 -1.39831 33.3043 -1.39831 -16.7528 GPRESSAVG: 44152000 30.5122 20.9283 31.1155 23.2796 -47.6465 -1.43528 33.4914 -3.52458 -17.4572 TIMING: 44152000 CPU: 52869.2, 0.00969834/step Wall: 52869.2, 0.00969834/step, 15.7544 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44152000 1947.5736 10533.7175 6942.0022 95.6673 -81548.9949 592.0760 0.0000 0.0000 24396.2174 -37041.7409 310.0303 -61437.9583 -36861.0830 309.8849 106.8367 95.2538 350757.9771 -11.1691 -11.5305 PRESSURE: 44152500 -60.1727 376.004 31.1423 376.004 197.31 -590.922 31.1423 -590.922 193.254 GPRESSURE: 44152500 -2.90753 344.842 35.8649 451.847 230.02 -563.389 232.635 -573.27 221.969 PRESSAVG: 44152500 -28.1151 -9.35132 -3.11995 -9.35132 17.4843 -27.2459 -3.11995 -27.2459 -2.53699 GPRESSAVG: 44152500 -28.7248 -9.94903 -1.47939 -13.2006 18.2015 -28.1629 -2.8803 -25.6852 -2.46536 TIMING: 44152500 CPU: 52874, 0.00965629/step Wall: 52874, 0.00965629/step, 15.6848 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44152500 1862.0873 10497.2492 7002.6156 95.7083 -81385.0555 723.0785 0.0000 0.0000 24234.5743 -36969.7424 307.9761 -61204.3167 -36792.3045 310.7007 110.1304 149.6936 350819.3212 -4.3893 -4.3296 LDB: ============= START OF LOAD BALANCING ============== 52880.1 LDB: ============== END OF LOAD BALANCING =============== 52880.1 LDB: =============== DONE WITH MIGRATION ================ 52880.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52880.5 LDB: Largest compute 2527 load 0.042634 is 12.9% of average load 0.329860 LDB: Average compute 0.012503 is 3.8% of average load 0.329860 LDB: TIME 52880.5 LOAD: AVG 0.32986 MAX 0.357455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52880.5 LOAD: AVG 0.32986 MAX 0.357455 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52880.5 LOAD: AVG 0.32986 MAX 0.349199 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52880.5 LDB: =============== DONE WITH MIGRATION ================ 52880.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44153000 81.7804 44.41 139.88 44.41 -92.0848 -182.943 139.88 -182.943 -718.352 GPRESSURE: 44153000 93.0116 151.05 197.923 -67.4374 5.74032 -254.324 60.89 -148.514 -843.524 PRESSAVG: 44153000 -40.7883 -10.187 50.1048 -10.187 33.6561 -32.1846 50.1048 -32.1846 -4.85244 GPRESSAVG: 44153000 -41.39 -11.7287 49.6339 -11.1527 33.8736 -32.2571 50.122 -33.4781 -6.588 TIMING: 44153000 CPU: 52878.9, 0.00969783/step Wall: 52878.9, 0.00969783/step, 15.7509 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44153000 1950.1921 10512.5959 6919.7167 97.5521 -81442.5910 514.1939 0.0000 0.0000 24439.0426 -37009.2977 310.5745 -61448.3403 -36834.8621 310.3930 -242.8855 -248.2575 349029.0802 -3.9949 -4.7015 PRESSURE: 44153500 -84.7304 -10.3417 -245.756 -10.3417 -224.568 -34.1807 -245.756 -34.1807 272.795 GPRESSURE: 44153500 -199.939 115.598 -237.734 -41.2133 -150.958 -153.864 -232.141 -42.8104 340.089 PRESSAVG: 44153500 35.8343 10.1587 23.69 10.1587 4.1353 11.7337 23.69 11.7337 -2.91325 GPRESSAVG: 44153500 35.8074 10.6189 25.2537 12.4104 3.45423 10.997 22.6366 12.1404 -2.58214 TIMING: 44153500 CPU: 52883.7, 0.00961004/step Wall: 52883.7, 0.00961004/step, 15.607 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44153500 1843.0710 10426.0805 6914.1044 88.4399 -81346.9997 707.5682 0.0000 0.0000 24211.8238 -37155.9120 307.6870 -61367.7357 -36982.3672 310.2712 -12.1679 -3.6024 350186.1486 12.3521 12.2265 PRESSURE: 44154000 297.997 -9.42837 -72.3487 -9.42837 369.742 56.2206 -72.3487 56.2206 14.297 GPRESSURE: 44154000 375.028 -34.1463 43.0762 -93.1728 257.807 -14.2094 -297.076 48.9709 14.6073 PRESSAVG: 44154000 -7.77491 0.884436 43.8233 0.884436 20.197 -22.7744 43.8233 -22.7744 -8.4908 GPRESSAVG: 44154000 -10.8935 -0.303138 41.9604 -0.00977709 20.1591 -22.3474 46.9987 -24.643 -9.50952 TIMING: 44154000 CPU: 52888.5, 0.00962419/step Wall: 52888.5, 0.00962419/step, 15.6286 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44154000 1982.4714 10493.7443 6923.7479 86.6834 -81500.8866 854.1041 0.0000 0.0000 24222.4825 -36937.6530 307.8225 -61160.1355 -36766.1170 309.0566 227.3455 215.8141 350949.8922 1.3104 -0.0813 PRESSURE: 44154500 215.469 -90.9485 -193.215 -90.9485 -63.6886 -163.418 -193.215 -163.418 284.614 GPRESSURE: 44154500 222.568 -48.3625 -204.801 -171.759 -41.8973 -307.303 -195.601 27.886 302.152 PRESSAVG: 44154500 -18.653 -37.8668 -30.5578 -37.8668 -26.2995 -67.8819 -30.5578 -67.8819 6.05888 GPRESSAVG: 44154500 -20.377 -38.4231 -30.9186 -39.2768 -27.8249 -66.2842 -29.6897 -67.8767 6.08401 TIMING: 44154500 CPU: 52893.3, 0.00961366/step Wall: 52893.3, 0.00961365/step, 15.6102 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44154500 1924.4909 10454.9997 6917.8740 98.4484 -81351.1695 609.4291 0.0000 0.0000 24454.5529 -36891.3747 310.7716 -61345.9275 -36720.4123 310.3355 145.4648 160.9408 349002.3856 -12.9645 -14.0393 LDB: ============= START OF LOAD BALANCING ============== 52895.5 LDB: ============== END OF LOAD BALANCING =============== 52895.5 LDB: =============== DONE WITH MIGRATION ================ 52895.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52895.8 LDB: Largest compute 2527 load 0.041306 is 12.5% of average load 0.330770 LDB: Average compute 0.012496 is 3.8% of average load 0.330770 LDB: TIME 52895.8 LOAD: AVG 0.33077 MAX 0.356626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52895.9 LOAD: AVG 0.33077 MAX 0.356626 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52895.9 LOAD: AVG 0.33077 MAX 0.350405 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52895.9 LDB: =============== DONE WITH MIGRATION ================ 52895.9 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 345.722 91.726 -182.565 91.726 91.4974 295.335 -182.565 295.335 -1.79353 GPRESSURE: 44155000 335.367 -41.697 -61.8906 80.718 199.577 342.316 -25.3875 113.739 0.128521 PRESSAVG: 44155000 25.3037 -55.6466 -8.03217 -55.6466 39.4737 8.94954 -8.03217 8.94954 28.1378 GPRESSAVG: 44155000 26.9873 -54.895 -7.48513 -53.5607 40.7153 6.20708 -8.90585 8.1724 29.6806 TIMING: 44155000 CPU: 52898.2, 0.00980431/step Wall: 52898.2, 0.00980431/step, 15.9184 hours remaining, 3945.199219 MB of memory 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 1915.2628 10496.2957 6898.7169 89.7465 -81643.7580 675.4953 0.0000 0.0000 24263.8176 -37304.4233 308.3478 -61568.2408 -37132.6608 310.2209 145.1421 178.3573 348940.0121 30.9717 32.4611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44155000 PRESSURE: 44155500 175.121 36.3512 164.875 36.3512 131.08 197.504 164.875 197.504 310.52 GPRESSURE: 44155500 10.58 28.0055 163.183 26.8254 407.78 504.676 119.892 273.603 299.16 PRESSAVG: 44155500 -12.1203 15.9341 -28.5355 15.9341 42.9114 51.9657 -28.5355 51.9657 38.9092 GPRESSAVG: 44155500 -12.0067 15.9335 -28.6689 16.6272 43.3988 52.3605 -27.5606 53.0196 38.7839 TIMING: 44155500 CPU: 52903, 0.00973082/step Wall: 52903, 0.00973082/step, 15.7977 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44155500 1886.5858 10423.8549 6933.1213 85.8313 -81398.6305 526.8503 0.0000 0.0000 24407.7985 -37134.5884 310.1775 -61542.3869 -36965.5973 309.0298 205.5736 239.1732 349921.6098 23.2334 23.3920 PRESSURE: 44156000 275.855 -207.856 387.165 -207.856 -88.0839 89.1094 387.165 89.1094 353.87 GPRESSURE: 44156000 342.481 -215.527 531.184 -52.489 -61.811 111.213 300.558 160.395 388.204 PRESSAVG: 44156000 -49.8239 30.5249 -33.2052 30.5249 -2.10248 9.28631 -33.2052 9.28631 -8.35368 GPRESSAVG: 44156000 -48.5803 28.5664 -33.4401 31.9531 -1.70225 8.06481 -32.6011 7.21446 -8.71866 TIMING: 44156000 CPU: 52907.9, 0.00976049/step Wall: 52907.9, 0.00976049/step, 15.8445 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44156000 1878.7780 10508.1179 6904.8402 86.6290 -81779.7169 872.8003 0.0000 0.0000 24394.4372 -37134.1143 310.0077 -61528.5515 -36967.9084 309.3715 180.5470 222.9581 349854.0082 -20.0933 -19.6671 LDB: ============= START OF LOAD BALANCING ============== 52911.1 LDB: ============== END OF LOAD BALANCING =============== 52911.1 LDB: =============== DONE WITH MIGRATION ================ 52911.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52911.5 LDB: Largest compute 98 load 0.041864 is 12.7% of average load 0.329200 LDB: Average compute 0.012423 is 3.8% of average load 0.329200 LDB: TIME 52911.5 LOAD: AVG 0.3292 MAX 0.356248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52911.5 LOAD: AVG 0.3292 MAX 0.356248 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52911.5 LOAD: AVG 0.3292 MAX 0.348448 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52911.5 LDB: =============== DONE WITH MIGRATION ================ 52911.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44156500 -130.813 -101.629 38.44 -101.629 -192.156 -9.87074 38.44 -9.87074 -518.721 GPRESSURE: 44156500 -167.381 6.02372 -104.401 -181.848 -107.658 81.7223 -87.983 -91.9414 -501.305 PRESSAVG: 44156500 -64.0754 11.4499 1.18973 11.4499 40.8351 -26.4641 1.18973 -26.4641 3.00602 GPRESSAVG: 44156500 -64.5333 11.7613 -0.317345 11.5978 40.2394 -25.9416 -0.678002 -24.8781 2.24867 TIMING: 44156500 CPU: 52912.8, 0.00971836/step Wall: 52912.8, 0.00971836/step, 15.7748 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44156500 1936.0344 10398.4433 6917.5445 91.3661 -81590.2062 745.0651 0.0000 0.0000 24373.5266 -37128.2261 309.7419 -61501.7527 -36945.0150 309.9144 -280.5632 -258.7814 351645.4496 -6.7448 -7.3484 PRESSURE: 44157000 357.569 104.955 -352.125 104.955 138.006 -291.398 -352.125 -291.398 89.2986 GPRESSURE: 44157000 375.79 241.659 -283.984 113.077 239.769 -380.73 -421.755 -120.935 11.7377 PRESSAVG: 44157000 5.53981 -26.1432 -27.2255 -26.1432 26.8127 -19.497 -27.2255 -19.497 3.54822 GPRESSAVG: 44157000 5.82513 -23.0453 -26.6404 -27.9781 26.05 -18.471 -27.4981 -18.4823 3.40636 TIMING: 44157000 CPU: 52917.6, 0.00966997/step Wall: 52917.6, 0.00966997/step, 15.6949 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44157000 1892.3067 10274.0149 6945.4073 91.0539 -81565.4902 807.6910 0.0000 0.0000 24408.0552 -37146.9612 310.1807 -61555.0164 -36965.1561 309.1782 194.9578 209.0987 350393.5783 11.9669 11.7605 PRESSURE: 44157500 511.495 75.1767 -401.939 75.1767 -183.297 196.695 -401.939 196.695 639.788 GPRESSURE: 44157500 560.849 -241.889 -453.397 108.227 -152.568 505.318 -439.373 270.93 610.111 PRESSAVG: 44157500 8.1487 -11.3884 -90.5022 -11.3884 -44.3958 -9.30255 -90.5022 -9.30255 2.47835 GPRESSAVG: 44157500 8.23836 -10.4996 -89.5232 -11.8328 -44.457 -10.1944 -89.7899 -9.82906 2.21295 TIMING: 44157500 CPU: 52922.5, 0.00967788/step Wall: 52922.5, 0.00967788/step, 15.7064 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44157500 1896.4576 10600.6521 6934.7131 105.4653 -81638.0443 813.8887 0.0000 0.0000 24154.6730 -37132.1946 306.9607 -61286.8676 -36955.4852 309.7833 322.6620 339.4639 350046.4066 -11.2563 -11.3352 LDB: ============= START OF LOAD BALANCING ============== 52926.6 LDB: ============== END OF LOAD BALANCING =============== 52926.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52926.6 LDB: ============= START OF LOAD BALANCING ============== 52927 LDB: Largest compute 95 load 0.041038 is 12.5% of average load 0.329003 LDB: Average compute 0.012449 is 3.8% of average load 0.329003 LDB: TIME 52927 LOAD: AVG 0.329003 MAX 0.354238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52927 LOAD: AVG 0.329003 MAX 0.354238 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52927 LOAD: AVG 0.329003 MAX 0.347781 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52927 LDB: =============== DONE WITH MIGRATION ================ 52927 Info: useSync: 1 useProxySync: 0 PRESSURE: 44158000 -432.154 -129.148 61.0279 -129.148 -160.004 44.1044 61.0279 44.1044 127.167 GPRESSURE: 44158000 -370.144 11.7473 41.7536 -77.1593 -41.6225 262.617 292.704 -98.5751 52.1133 PRESSAVG: 44158000 18.78 -17.7533 28.3664 -17.7533 -7.97826 -18.7787 28.3664 -18.7787 0.676856 GPRESSAVG: 44158000 20.979 -17.0862 31.179 -18.0011 -8.72296 -16.8992 29.075 -19.3166 -0.767514 TIMING: 44158000 CPU: 52927.3, 0.00960741/step Wall: 52927.3, 0.00960741/step, 15.5907 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44158000 1831.9632 10475.7008 6900.4069 81.7758 -81543.7595 609.7611 0.0000 0.0000 24233.6404 -37410.5113 307.9643 -61644.1517 -37229.7200 308.4389 -154.9968 -119.8845 350506.9160 3.8262 3.8295 PRESSURE: 44158500 -81.9234 21.5072 -282.338 21.5072 -203.774 82.398 -282.338 82.398 -16.2981 GPRESSURE: 44158500 -26.5443 113.127 -383.525 -139.844 -151.446 -29.8851 -237.683 12.2644 -37.7495 PRESSAVG: 44158500 21.7438 -26.1486 30.8712 -26.1486 25.149 -26.3096 30.8712 -26.3096 -6.5073 GPRESSAVG: 44158500 21.5263 -26.1071 32.5346 -28.2947 24.4035 -25.4784 29.5557 -27.4097 -4.51088 TIMING: 44158500 CPU: 52932.1, 0.00964403/step Wall: 52932.1, 0.00964402/step, 15.6488 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44158500 1954.4461 10365.7402 6926.9904 93.0286 -81731.9343 950.1123 0.0000 0.0000 24262.0662 -37179.5505 308.3255 -61441.6167 -37008.8918 309.3631 -100.6652 -71.9133 351005.6310 13.4618 13.8063 PRESSURE: 44159000 391.278 54.3403 -359.312 54.3403 -466.267 315.755 -359.312 315.755 -137.454 GPRESSURE: 44159000 330.711 133.204 -377.955 100.103 -420.195 228.448 -380.056 274.516 -76.4438 PRESSAVG: 44159000 -9.23376 7.90799 -34.8967 7.90799 -32.8344 22.6909 -34.8967 22.6909 -13.2624 GPRESSAVG: 44159000 -10.7279 7.79326 -34.8415 10.0633 -33.6191 22.5342 -34.8721 22.0854 -12.5608 TIMING: 44159000 CPU: 52936.9, 0.00966606/step Wall: 52936.9, 0.00966606/step, 15.6832 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44159000 1960.2243 10498.8355 6924.4980 94.4834 -81491.4223 573.7829 0.0000 0.0000 24666.4026 -36773.1957 313.4639 -61439.5983 -36605.1044 310.2151 -70.8147 -55.3093 350943.5500 -18.4435 -18.9693 LDB: ============= START OF LOAD BALANCING ============== 52942 LDB: ============== END OF LOAD BALANCING =============== 52942 LDB: =============== DONE WITH MIGRATION ================ 52942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52942.4 LDB: Largest compute 2527 load 0.040919 is 12.4% of average load 0.329624 LDB: Average compute 0.012443 is 3.8% of average load 0.329624 LDB: TIME 52942.4 LOAD: AVG 0.329624 MAX 0.360118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52942.4 LOAD: AVG 0.329624 MAX 0.360118 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52942.4 LOAD: AVG 0.329624 MAX 0.348814 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52942.4 LDB: =============== DONE WITH MIGRATION ================ 52942.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44159500 -445.665 -118.297 -51.1726 -118.297 -242.037 268.334 -51.1726 268.334 -315.473 GPRESSURE: 44159500 -411.056 -94.2822 -151.812 -27.731 -349.353 140.435 48.9582 260.283 -200.529 PRESSAVG: 44159500 -19.0449 5.85922 -40.4602 5.85922 69.3339 35.1931 -40.4602 35.1931 36.9472 GPRESSAVG: 44159500 -18.2498 5.84785 -38.7347 7.24421 68.4811 33.7836 -42.5372 35.86 38.0943 TIMING: 44159500 CPU: 52941.8, 0.00972852/step Wall: 52941.8, 0.00972852/step, 15.7832 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44159500 1948.8922 10549.7233 6908.0159 94.5103 -81491.8255 666.6300 0.0000 0.0000 24406.9168 -36917.1369 310.1663 -61324.0537 -36746.4009 311.1255 -334.3917 -320.3127 350297.6459 29.0788 29.4419 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 63.0834 -252.512 -110.467 -252.512 277.655 322.835 -110.467 322.835 -177.974 GPRESSURE: 44160000 105.04 -256.074 -113.951 -101.845 173.643 -1.27665 121.047 179.947 -18.9321 PRESSAVG: 44160000 -21.6256 26.5814 -20.0314 26.5814 16.9597 6.94598 -20.0314 6.94598 -8.5991 GPRESSAVG: 44160000 -22.3472 25.7184 -19.6039 26.6481 18.2929 8.39716 -20.365 5.55916 -9.52844 TIMING: 44160000 CPU: 52946.6, 0.00961817/step Wall: 52946.6, 0.00961817/step, 15.6028 hours remaining, 3945.199219 MB of memory 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 1885.2571 10433.3893 6867.3433 87.1042 -81427.2726 631.5122 0.0000 0.0000 24527.5692 -36995.0975 311.6995 -61522.6666 -36815.8392 310.8238 54.2548 86.5838 350939.1459 -4.4217 -4.5276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44160000 PRESSURE: 44160500 257.4 -113.169 -107.173 -113.169 270.013 -122.848 -107.173 -122.848 211.477 GPRESSURE: 44160500 347.514 -135.42 -135.512 -12.3266 182.839 -132.515 -44.8741 -4.36014 336.963 PRESSAVG: 44160500 -50.9433 -11.6166 -6.45542 -11.6166 53.998 -46.7459 -6.45542 -46.7459 8.31575 GPRESSAVG: 44160500 -53.1509 -11.4652 -7.8324 -11.5822 54.9228 -47.084 -5.32548 -46.8953 7.04181 TIMING: 44160500 CPU: 52951.6, 0.00995757/step Wall: 52951.6, 0.00995757/step, 16.152 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44160500 1897.6401 10441.1163 6914.2630 94.9537 -80996.1658 452.1351 0.0000 0.0000 24493.1403 -36702.9173 311.2620 -61196.0576 -36521.1081 310.9742 246.2969 289.1055 349083.5424 3.7902 2.9379 LDB: ============= START OF LOAD BALANCING ============== 52957.6 LDB: ============== END OF LOAD BALANCING =============== 52957.6 LDB: =============== DONE WITH MIGRATION ================ 52957.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52958 LDB: Largest compute 2553 load 0.040120 is 12.1% of average load 0.330251 LDB: Average compute 0.012490 is 3.8% of average load 0.330251 LDB: TIME 52958 LOAD: AVG 0.330251 MAX 0.353573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52958 LOAD: AVG 0.330251 MAX 0.353573 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52958 LOAD: AVG 0.330251 MAX 0.348776 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52958 LDB: =============== DONE WITH MIGRATION ================ 52958 Info: useSync: 1 useProxySync: 0 PRESSURE: 44161000 -381.985 -200.431 85.9521 -200.431 233.304 82.4983 85.9521 82.4983 32.7021 GPRESSURE: 44161000 -281.07 -165.419 57.436 -121.174 323.471 103.354 208.518 251.052 -60.187 PRESSAVG: 44161000 -4.94062 -0.696804 29.6809 -0.696804 24.2115 -30.2344 29.6809 -30.2344 18.0706 GPRESSAVG: 44161000 -5.59371 -0.176017 31.8459 0.348764 23.573 -30.9252 27.8785 -28.4474 19.6453 TIMING: 44161000 CPU: 52956.4, 0.00965276/step Wall: 52956.4, 0.00965276/step, 15.6562 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44161000 1910.8432 10424.7431 6925.7136 91.0793 -80920.7650 478.4331 0.0000 0.0000 24440.2308 -36649.7219 310.5896 -61089.9526 -36464.0755 311.3166 -38.6594 -5.9284 350498.5030 12.4471 12.5416 PRESSURE: 44161500 173.347 27.9204 340.766 27.9204 -109.53 81.8683 340.766 81.8683 -562.88 GPRESSURE: 44161500 188.66 148.299 142.246 75.1694 -87.0634 120.413 246.406 51.7111 -508.488 PRESSAVG: 44161500 -30.8326 25.8443 -7.97714 25.8443 54.0713 40.0752 -7.97714 40.0752 -9.21433 GPRESSAVG: 44161500 -31.6398 23.7387 -8.733 25.1663 55.671 42.6133 -5.26285 37.5903 -9.36574 TIMING: 44161500 CPU: 52961.2, 0.00964037/step Wall: 52961.2, 0.00964037/step, 15.6348 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44161500 1914.5638 10351.6958 6907.0964 88.2456 -81362.4172 560.8749 0.0000 0.0000 24407.2534 -37132.6873 310.1706 -61539.9407 -36953.6613 311.5299 -166.3544 -135.6303 350028.5034 4.6748 4.8885 PRESSURE: 44162000 -50.277 8.41216 -334.553 8.41216 358.322 100.818 -334.553 100.818 222.354 GPRESSURE: 44162000 51.5681 55.6539 -486.607 29.017 273.894 128.269 -144.928 133.089 295.42 PRESSAVG: 44162000 -27.2311 64.1295 -35.3877 64.1295 22.4134 15.9371 -35.3877 15.9371 -3.65832 GPRESSAVG: 44162000 -26.4677 63.7706 -36.8562 61.887 22.2427 14.1018 -36.5167 18.4479 -2.36373 TIMING: 44162000 CPU: 52966, 0.0095962/step Wall: 52966, 0.00959621/step, 15.5618 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44162000 1889.4052 10604.2602 6913.1862 96.5960 -81263.8018 492.5619 0.0000 0.0000 24484.2009 -36783.5915 311.1484 -61267.7924 -36618.0715 310.8883 176.7997 206.9605 349552.9844 -2.8253 -2.1963 PRESSURE: 44162500 222.866 -99.6634 59.2065 -99.6634 -527.824 140.462 59.2065 140.462 -194.946 GPRESSURE: 44162500 143.983 15.5206 -19.2077 25.469 -376.099 213.575 197.062 208.495 -204.315 PRESSAVG: 44162500 -7.32415 54.2708 -26.1705 54.2708 -1.5365 26.1034 -26.1705 26.1034 9.52913 GPRESSAVG: 44162500 -7.42166 54.8136 -26.8787 55.3917 -1.21055 26.4744 -26.9861 26.7292 10.3209 TIMING: 44162500 CPU: 52970.8, 0.00963528/step Wall: 52970.8, 0.00963528/step, 15.6239 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44162500 1927.0709 10626.8481 6945.4327 98.9267 -81067.4121 412.0088 0.0000 0.0000 24527.2820 -36529.8429 311.6959 -61057.1249 -36353.0544 312.7057 -166.6349 -145.4768 350406.9036 0.2228 0.5629 LDB: ============= START OF LOAD BALANCING ============== 52973 LDB: ============== END OF LOAD BALANCING =============== 52973 LDB: =============== DONE WITH MIGRATION ================ 52973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52973.4 LDB: Largest compute 2569 load 0.039546 is 12.0% of average load 0.329248 LDB: Average compute 0.012460 is 3.8% of average load 0.329248 LDB: TIME 52973.4 LOAD: AVG 0.329248 MAX 0.352388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52973.4 LOAD: AVG 0.329248 MAX 0.352388 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52973.4 LOAD: AVG 0.329248 MAX 0.348453 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52973.4 LDB: =============== DONE WITH MIGRATION ================ 52973.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44163000 86.7005 102.508 -287.403 102.508 315.203 43.1906 -287.403 43.1906 108.229 GPRESSURE: 44163000 157.608 -26.3031 -129.849 -1.14792 175.571 61.2451 -112.551 68.9478 165.542 PRESSAVG: 44163000 -6.25257 66.2258 -46.8226 66.2258 -6.85178 53.9528 -46.8226 53.9528 -13.5994 GPRESSAVG: 44163000 -7.05331 66.8082 -47.4755 65.8627 -6.09206 52.4303 -46.1567 53.4348 -14.0217 TIMING: 44163000 CPU: 52975.7, 0.00966275/step Wall: 52975.7, 0.00966275/step, 15.6671 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44163000 1986.7596 10580.8079 6918.0108 86.6274 -81502.1757 679.4137 0.0000 0.0000 24348.7728 -36901.7834 309.4274 -61250.5563 -36727.6265 311.4913 170.0442 166.2405 349987.1373 -8.9012 -9.0557 PRESSURE: 44163500 85.145 160.991 386.911 160.991 -117.977 181.919 386.911 181.919 436.574 GPRESSURE: 44163500 150.708 200.858 282.629 82.5368 -80.1804 134.504 136.211 215.258 391.552 PRESSAVG: 44163500 15.053 0.19564 22.8399 0.19564 37.9937 -2.97917 22.8399 -2.97917 23.4312 GPRESSAVG: 44163500 13.38 0.154588 21.9158 2.00499 36.5613 -2.91204 21.7018 -2.10538 23.825 TIMING: 44163500 CPU: 52980.5, 0.00966253/step Wall: 52980.5, 0.00966253/step, 15.6654 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44163500 1891.7729 10477.6767 6942.5262 90.5084 -81406.5069 442.9285 0.0000 0.0000 24507.3880 -37053.7061 311.4431 -61561.0941 -36874.6217 311.3343 134.5805 154.0265 347965.9944 25.4926 24.5888 PRESSURE: 44164000 609.193 73.4683 -282.331 73.4683 121.615 83.9822 -282.331 83.9822 263.615 GPRESSURE: 44164000 483.307 -176.772 -335.166 99.5627 157.73 56.5517 -135.996 26.6326 375.507 PRESSAVG: 44164000 39.7973 42.7045 39.0952 42.7045 -32.6849 28.7365 39.0952 28.7365 3.01913 GPRESSAVG: 44164000 37.5352 42.2781 36.9918 41.6979 -32.333 29.7293 39.6434 27.5446 5.43854 TIMING: 44164000 CPU: 52985.3, 0.00961528/step Wall: 52985.3, 0.00961528/step, 15.5874 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44164000 1938.5759 10544.2483 6999.3353 77.6025 -81937.7424 792.9016 0.0000 0.0000 24429.1914 -37155.8873 310.4493 -61585.0787 -36985.1830 310.3321 331.4743 338.8478 347596.1021 3.3772 3.5469 LDB: ============= START OF LOAD BALANCING ============== 52988.5 LDB: ============== END OF LOAD BALANCING =============== 52988.5 LDB: =============== DONE WITH MIGRATION ================ 52988.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52988.9 LDB: Largest compute 2527 load 0.039080 is 11.8% of average load 0.330163 LDB: Average compute 0.012468 is 3.8% of average load 0.330163 LDB: TIME 52988.9 LOAD: AVG 0.330163 MAX 0.35374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 52988.9 LOAD: AVG 0.330163 MAX 0.35374 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 52988.9 LOAD: AVG 0.330163 MAX 0.349474 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 52988.9 LDB: =============== DONE WITH MIGRATION ================ 52988.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44164500 -157.028 -182.711 252.317 -182.711 124.095 485.837 252.317 485.837 -3.16175 GPRESSURE: 44164500 -82.9779 -186.222 15.763 -64.7489 205.881 395.555 381.48 343.834 -59.4868 PRESSAVG: 44164500 7.68624 39.0889 -2.26987 39.0889 -33.3672 17.6749 -2.26987 17.6749 -28.251 GPRESSAVG: 44164500 7.9606 41.7174 -1.88751 39.3468 -33.666 17.3555 -2.41788 19.3509 -29.3182 TIMING: 44164500 CPU: 52990.1, 0.0096693/step Wall: 52990.1, 0.00966929/step, 15.6737 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44164500 1887.0706 10394.3216 7001.1602 77.6343 -81285.1173 570.4045 0.0000 0.0000 24513.4204 -36841.1056 311.5197 -61354.5260 -36663.9394 311.4170 -12.0314 21.1388 350786.8691 -17.9773 -18.3412 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 -592.807 53.4452 -9.3035 53.4452 -0.680368 -217.122 -9.3035 -217.122 -267.411 GPRESSURE: 44165000 -412.724 -10.3862 190.217 31.5461 -91.6058 -128.356 -70.5854 -405.927 -333.077 PRESSAVG: 44165000 -29.914 46.9985 -8.71388 46.9985 2.00762 11.1298 -8.71388 11.1298 -10.7641 GPRESSAVG: 44165000 -31.0079 47.6267 -9.45942 46.1672 3.88465 11.0952 -5.7352 10.8012 -12.6189 TIMING: 44165000 CPU: 52995, 0.00970222/step Wall: 52995, 0.00970222/step, 15.7257 hours remaining, 3945.199219 MB of memory 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 1871.3882 10460.2269 6929.9200 92.2574 -81282.7646 493.5671 0.0000 0.0000 24308.9660 -37126.4390 308.9215 -61435.4050 -36948.9331 310.1041 -286.9663 -279.1356 350627.1206 -12.8902 -13.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44165000 PRESSURE: 44165500 -388.127 114.107 68.7949 114.107 -135.254 -306.641 68.7949 -306.641 -190.75 GPRESSURE: 44165500 -286.971 117.258 -53.6436 28.9805 -208.333 -222.845 212.242 -321.518 -112.436 PRESSAVG: 44165500 -23.8089 -13.634 -13.3652 -13.634 -20.1024 20.1907 -13.3652 20.1907 8.69413 GPRESSAVG: 44165500 -24.702 -15.6613 -14.5557 -13.6549 -18.3737 19.4623 -13.0943 20.3651 9.88371 TIMING: 44165500 CPU: 52999.8, 0.00959236/step Wall: 52999.8, 0.00959236/step, 15.5463 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44165500 1869.2841 10476.1071 6932.0112 95.0048 -81416.7208 570.8136 0.0000 0.0000 24449.5364 -37023.9637 310.7079 -61473.5001 -36846.6415 309.8966 -238.0437 -202.5801 350547.1192 -11.7391 -11.0640 LDB: ============= START OF LOAD BALANCING ============== 53003.9 LDB: ============== END OF LOAD BALANCING =============== 53003.9 LDB: =============== DONE WITH MIGRATION ================ 53003.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53004.3 LDB: Largest compute 95 load 0.042809 is 12.9% of average load 0.330786 LDB: Average compute 0.012454 is 3.8% of average load 0.330786 LDB: TIME 53004.3 LOAD: AVG 0.330786 MAX 0.356313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53004.3 LOAD: AVG 0.330786 MAX 0.356313 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53004.3 LOAD: AVG 0.330786 MAX 0.349812 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53004.3 LDB: =============== DONE WITH MIGRATION ================ 53004.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44166000 -197.385 -58.7243 36.1953 -58.7243 31.7102 -116.489 36.1953 -116.489 166.494 GPRESSURE: 44166000 -160.288 -7.97141 62.3989 -256.963 107.947 -137.789 -17.3892 53.2236 85.6371 PRESSAVG: 44166000 4.08475 15.7332 20.5871 15.7332 60.5829 -32.613 20.5871 -32.613 28.7361 GPRESSAVG: 44166000 4.68124 14.0867 22.4643 15.5845 58.4969 -33.8173 19.8007 -31.9958 27.1286 TIMING: 44166000 CPU: 53004.6, 0.00960411/step Wall: 53004.6, 0.00960411/step, 15.564 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44166000 1816.8017 10549.0992 6902.4634 89.2740 -81514.4367 634.4016 0.0000 0.0000 24417.2983 -37105.0985 310.2982 -61522.3968 -36936.7464 310.4024 0.2730 11.0987 349919.4371 31.1346 30.1022 PRESSURE: 44166500 221.129 -175.394 52.7814 -175.394 -36.7569 -97.9826 52.7814 -97.9826 -86.3408 GPRESSURE: 44166500 184.967 -59.187 19.3211 -100.536 -11.2124 -12.5248 -101.533 16.8206 0.486201 PRESSAVG: 44166500 13.8145 -16.579 -28.4731 -16.579 3.3143 50.3388 -28.4731 50.3388 -3.27457 GPRESSAVG: 44166500 15.3164 -17.1711 -28.8281 -17.4661 2.61866 50.5031 -30.7548 48.1788 -2.78322 TIMING: 44166500 CPU: 53009.3, 0.00950498/step Wall: 53009.3, 0.00950498/step, 15.402 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44166500 1955.1834 10496.1559 6893.0779 91.9585 -81065.7349 388.4179 0.0000 0.0000 24332.6487 -36908.2926 309.2225 -61240.9413 -36728.9758 311.1271 32.6769 58.0801 350873.9472 4.6181 5.0506 PRESSURE: 44167000 -204.281 68.0977 -139.517 68.0977 -96.3432 -125.138 -139.517 -125.138 304.253 GPRESSURE: 44167000 -210.181 79.2846 -162.233 -88.836 6.14647 -205.411 -40.3945 -221.774 286.418 PRESSAVG: 44167000 22.8032 26.3146 -11.3102 26.3146 -43.7088 40.0396 -11.3102 40.0396 12.665 GPRESSAVG: 44167000 23.9089 25.7049 -11.0196 25.8006 -44.1585 41.1289 -10.8844 39.0929 11.2098 TIMING: 44167000 CPU: 53014.1, 0.00957974/step Wall: 53014.1, 0.00957974/step, 15.5218 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44167000 1850.5810 10365.2362 6846.3866 86.3533 -81411.3896 671.0605 0.0000 0.0000 24532.4868 -37059.2852 311.7620 -61591.7720 -36876.7663 310.2554 1.2095 27.4611 349073.0745 -2.7469 -3.0132 LDB: ============= START OF LOAD BALANCING ============== 53019.2 LDB: ============== END OF LOAD BALANCING =============== 53019.2 LDB: =============== DONE WITH MIGRATION ================ 53019.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53019.6 LDB: Largest compute 95 load 0.041087 is 12.4% of average load 0.332009 LDB: Average compute 0.012513 is 3.8% of average load 0.332009 LDB: TIME 53019.6 LOAD: AVG 0.332009 MAX 0.354839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53019.6 LOAD: AVG 0.332009 MAX 0.354839 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53019.6 LOAD: AVG 0.332009 MAX 0.350446 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53019.6 LDB: =============== DONE WITH MIGRATION ================ 53019.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44167500 220.704 -211.211 56.0574 -211.211 163.323 -163.429 56.0574 -163.429 26.9751 GPRESSURE: 44167500 327.882 -250.15 62.4687 -299.819 86.2757 -83.9553 -37.9687 -189.392 131.285 PRESSAVG: 44167500 41.0496 18.1628 -31.2893 18.1628 -33.4905 -6.46617 -31.2893 -6.46617 -8.78445 GPRESSAVG: 44167500 41.4038 19.639 -29.7766 18.3374 -33.0558 -6.79276 -32.4449 -6.07033 -9.44592 TIMING: 44167500 CPU: 53018.9, 0.00958286/step Wall: 53018.9, 0.00958286/step, 15.5256 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44167500 1894.7631 10473.4064 6871.2047 89.0192 -81768.2639 875.9843 0.0000 0.0000 24470.4278 -37093.4584 310.9734 -61563.8862 -36917.7866 310.1489 137.0008 181.8142 349730.1821 -0.4085 -0.3660 PRESSURE: 44168000 151.996 -131.618 171.927 -131.618 -47.5084 -80.7609 171.927 -80.7609 155.531 GPRESSURE: 44168000 119.741 -295.626 40.5626 12.2832 61.2381 -48.1088 319.729 -83.2394 74.0542 PRESSAVG: 44168000 13.4659 13.0238 0.935462 13.0238 30.8736 -57.1895 0.935462 -57.1895 17.4639 GPRESSAVG: 44168000 14.7598 11.9975 -0.769754 12.7099 30.2647 -56.4583 2.89514 -56.7319 16.7304 TIMING: 44168000 CPU: 53023.7, 0.00956829/step Wall: 53023.7, 0.00956829/step, 15.5006 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44168000 1907.6852 10479.3112 6872.0795 96.9214 -81580.6151 800.6149 0.0000 0.0000 24298.5877 -37125.4151 308.7896 -61424.0029 -36962.8060 310.5746 86.6731 85.0110 350183.6694 20.6011 20.5850 PRESSURE: 44168500 427.284 -75.7535 404.045 -75.7535 -28.7866 152.296 404.045 152.296 -42.0781 GPRESSURE: 44168500 369.499 -58.893 373.974 -149.197 75.6401 170.049 292.324 141.791 35.3562 PRESSAVG: 44168500 -8.89546 -0.22076 -52.6931 -0.22076 17.1755 6.05407 -52.6931 6.05407 1.55582 GPRESSAVG: 44168500 -7.7944 0.60759 -51.9188 -0.72663 15.69 7.16851 -53.5281 6.87461 2.75263 TIMING: 44168500 CPU: 53028.5, 0.00956882/step Wall: 53028.5, 0.00956882/step, 15.5002 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44168500 1920.2093 10327.0776 6891.3928 87.1325 -81690.7015 696.8006 0.0000 0.0000 24300.6591 -37467.4295 308.8159 -61768.0887 -37293.8412 308.4334 118.8064 160.1651 350535.6219 3.2786 3.5494 LDB: ============= START OF LOAD BALANCING ============== 53034.5 LDB: ============== END OF LOAD BALANCING =============== 53034.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53034.5 LDB: ============= START OF LOAD BALANCING ============== 53034.9 LDB: Largest compute 132 load 0.042016 is 12.8% of average load 0.328693 LDB: Average compute 0.012433 is 3.8% of average load 0.328693 LDB: TIME 53034.9 LOAD: AVG 0.328693 MAX 0.3519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53034.9 LOAD: AVG 0.328693 MAX 0.3519 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53034.9 LOAD: AVG 0.328693 MAX 0.348237 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53034.9 LDB: =============== DONE WITH MIGRATION ================ 53034.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44169000 264.889 -92.6536 -258.362 -92.6536 184.488 -207.371 -258.362 -207.371 1109.36 GPRESSURE: 44169000 243.978 -127.596 -188.477 -137.049 180.201 -188.162 -143.537 -160.999 1110.45 PRESSAVG: 44169000 15.4382 7.68313 -2.07728 7.68313 -29.1537 40.0696 -2.07728 40.0696 11.0453 GPRESSAVG: 44169000 14.4995 7.39079 -1.54806 9.73344 -28.7088 39.0447 -0.11929 40.5497 9.55601 TIMING: 44169000 CPU: 53033.3, 0.00959032/step Wall: 53033.3, 0.00959032/step, 15.5337 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44169000 1924.4496 10388.7835 6910.9666 83.7099 -81710.1163 907.4700 0.0000 0.0000 24507.8620 -36986.8747 311.4491 -61494.7367 -36804.4297 309.5682 519.5799 511.5439 350055.1283 -0.8901 -1.5511 PRESSURE: 44169500 347.452 -160.798 97.2379 -160.798 107.558 85.1957 97.2379 85.1957 -341.165 GPRESSURE: 44169500 363.613 -295.514 93.8331 -91.8797 42.5802 263.199 248.317 160.614 -206.942 PRESSAVG: 44169500 -30.6419 31.2656 -35.4625 31.2656 36.7535 -55.4642 -35.4625 -55.4642 -0.773565 GPRESSAVG: 44169500 -31.4852 30.755 -34.5769 30.0146 38.4378 -54.2616 -34.2652 -53.195 -1.70785 TIMING: 44169500 CPU: 53038.1, 0.00956507/step Wall: 53038.1, 0.00956507/step, 15.4914 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44169500 1892.7894 10446.2637 6954.8852 91.9199 -81175.4484 537.8275 0.0000 0.0000 24448.4562 -36803.3065 310.6942 -61251.7627 -36622.0765 310.4839 37.9483 66.4170 349920.9603 1.7794 1.7482 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 -558.214 -154.425 355.671 -154.425 -1169.15 267.03 355.671 267.03 -650.436 GPRESSURE: 44170000 -600.651 -289.249 257.781 -69.842 -1050.67 57.5998 243.65 366.53 -708.88 PRESSAVG: 44170000 37.074 -4.98007 -29.3576 -4.98007 -22.5621 22.7291 -29.3576 22.7291 -60.2084 GPRESSAVG: 44170000 38.1234 -6.17365 -29.1665 -5.02458 -24.1327 24.598 -29.031 20.734 -58.0392 TIMING: 44170000 CPU: 53042.8, 0.00955191/step Wall: 53042.8, 0.00955191/step, 15.4688 hours remaining, 3945.199219 MB of memory 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 1964.1684 10565.2642 6851.8934 93.9271 -81274.0970 553.2981 0.0000 0.0000 24381.5889 -36863.9570 309.8444 -61245.5459 -36698.6617 310.3624 -792.5986 -786.7322 350647.5076 -15.2322 -14.6828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44170000 PRESSURE: 44170500 -127.94 197.174 -215.311 197.174 -368.722 338.227 -215.311 338.227 -456.068 GPRESSURE: 44170500 -156.239 74.8449 -202.653 146.611 -352.428 374.964 -161.904 356.846 -434.891 PRESSAVG: 44170500 64.6997 8.224 46.8704 8.224 -22.3448 66.7395 46.8704 66.7395 -15.5427 GPRESSAVG: 44170500 67.0657 8.82258 47.4173 8.80242 -23.2883 66.5194 46.5097 66.2874 -16.2234 TIMING: 44170500 CPU: 53047.6, 0.00955396/step Wall: 53047.6, 0.00955396/step, 15.4708 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44170500 1911.5393 10392.8282 6940.4778 97.1968 -81830.1174 821.6926 0.0000 0.0000 24585.8653 -37080.5176 312.4404 -61666.3829 -36890.2827 310.4930 -317.5766 -314.5195 349443.9592 8.9374 9.1846 LDB: ============= START OF LOAD BALANCING ============== 53049.8 LDB: ============== END OF LOAD BALANCING =============== 53049.8 LDB: =============== DONE WITH MIGRATION ================ 53049.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53050.2 LDB: Largest compute 91 load 0.043245 is 13.0% of average load 0.331384 LDB: Average compute 0.012475 is 3.8% of average load 0.331384 LDB: TIME 53050.2 LOAD: AVG 0.331384 MAX 0.359771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53050.2 LOAD: AVG 0.331384 MAX 0.359771 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53050.2 LOAD: AVG 0.331384 MAX 0.351106 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53050.2 LDB: =============== DONE WITH MIGRATION ================ 53050.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44171000 -243.821 244.96 -25.0782 244.96 -63.729 77.863 -25.0782 77.863 -111.128 GPRESSURE: 44171000 -223.047 360.302 5.67766 147.063 -85.4305 45.6034 -82.725 31.9331 -114.67 PRESSAVG: 44171000 -11.133 9.45912 -36.0675 9.45912 -14.8693 1.14419 -36.0675 1.14419 -13.7272 GPRESSAVG: 44171000 -10.5739 10.4194 -36.911 10.239 -15.8906 2.35173 -36.4287 -0.551899 -13.5522 TIMING: 44171000 CPU: 53052.4, 0.00962807/step Wall: 53052.4, 0.00962807/step, 15.5895 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44171000 1906.3774 10433.2060 6934.5467 89.4414 -81398.0277 635.7927 0.0000 0.0000 24205.9827 -37192.6809 307.6128 -61398.6635 -36999.4628 310.8063 -139.5591 -141.0490 349690.9025 -13.2432 -13.3389 PRESSURE: 44171500 104.816 -439.783 -24.1323 -439.783 204.738 152.839 -24.1323 152.839 328.481 GPRESSURE: 44171500 129.766 -247.527 -25.0143 -326.802 307.3 163.763 126.771 173.953 184.185 PRESSAVG: 44171500 30.9423 -0.210323 80.8036 -0.210323 -5.35405 11.6594 80.8036 11.6594 -2.73858 GPRESSAVG: 44171500 32.165 0.559879 80.9737 -0.623607 -6.00741 11.1242 80.0174 10.2443 -4.7025 TIMING: 44171500 CPU: 53057.2, 0.00961594/step Wall: 53057.2, 0.00961594/step, 15.5685 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44171500 1925.7623 10419.5386 6929.8119 75.1608 -81705.2721 904.4081 0.0000 0.0000 24401.4653 -37049.1251 310.0970 -61450.5904 -36867.8114 310.6335 212.6782 207.0838 351269.2496 7.6166 7.1517 PRESSURE: 44172000 246.142 57.6166 225.17 57.6166 461.449 3.19452 225.17 3.19452 -384.052 GPRESSURE: 44172000 368.521 41.1998 93.7763 85.1658 378.792 -82.1609 279.339 145.777 -320.405 PRESSAVG: 44172000 -16.7748 113.433 25.2333 113.433 -34.9831 0.288072 25.2333 0.288072 -11.1957 GPRESSAVG: 44172000 -17.3041 113.725 25.6655 112.989 -33.6814 2.2224 24.3855 2.77763 -12.223 TIMING: 44172000 CPU: 53062.1, 0.00963263/step Wall: 53062.1, 0.00963263/step, 15.5942 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44172000 1852.3009 10390.6111 6837.6491 86.7447 -81390.7619 566.7026 0.0000 0.0000 24255.1289 -37401.6247 308.2373 -61656.7535 -37223.8660 309.1500 107.8462 142.3025 350364.4847 -20.9845 -21.0695 LDB: ============= START OF LOAD BALANCING ============== 53065.2 LDB: ============== END OF LOAD BALANCING =============== 53065.2 LDB: =============== DONE WITH MIGRATION ================ 53065.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53065.6 LDB: Largest compute 2527 load 0.042326 is 12.8% of average load 0.331460 LDB: Average compute 0.012491 is 3.8% of average load 0.331460 LDB: TIME 53065.6 LOAD: AVG 0.33146 MAX 0.356299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53065.6 LOAD: AVG 0.33146 MAX 0.356299 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53065.6 LOAD: AVG 0.33146 MAX 0.350525 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53065.6 LDB: =============== DONE WITH MIGRATION ================ 53065.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44172500 -396.734 -39.8273 374.103 -39.8273 -314.551 -20.1759 374.103 -20.1759 -166.674 GPRESSURE: 44172500 -392.562 -59.0528 368.767 -39.8295 -224.421 -50.9978 192.471 -200.44 -174.09 PRESSAVG: 44172500 30.5329 45.3346 -3.97569 45.3346 7.09621 -38.7369 -3.97569 -38.7369 -14.6514 GPRESSAVG: 44172500 28.9424 47.5089 -3.53596 45.0631 6.52079 -40.5915 -2.79878 -39.1568 -14.9445 TIMING: 44172500 CPU: 53066.9, 0.00972788/step Wall: 53066.9, 0.00972788/step, 15.747 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44172500 1919.5854 10542.8079 6912.2207 89.3035 -81517.1530 536.4427 0.0000 0.0000 24463.5165 -37053.2763 310.8856 -61516.7928 -36868.9144 310.7608 -292.6530 -263.6909 349345.8303 7.6592 6.8396 PRESSURE: 44173000 396.14 -37.9979 -92.4141 -37.9979 149.142 288.731 -92.4141 288.731 -433.512 GPRESSURE: 44173000 360.952 -30.3868 -183.858 -145.683 92.9284 133.617 -185.507 422.445 -277.803 PRESSAVG: 44173000 -14.7345 3.04601 60.3508 3.04601 -113.279 -20.5251 60.3508 -20.5251 28.1825 GPRESSAVG: 44173000 -13.1088 2.25903 59.1277 2.39083 -113.987 -20.1874 58.1238 -20.6123 28.7227 TIMING: 44173000 CPU: 53071.8, 0.00972738/step Wall: 53071.8, 0.00972738/step, 15.7448 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44173000 1889.2834 10258.5838 6902.2000 78.6370 -81189.0966 524.4664 0.0000 0.0000 24496.0208 -37039.9052 311.2986 -61535.9260 -36863.3794 310.3991 37.2568 58.6923 350182.1999 -33.2770 -32.7911 PRESSURE: 44173500 -43.6915 -282.951 -340.932 -282.951 42.4173 -96.9265 -340.932 -96.9265 -326.313 GPRESSURE: 44173500 -51.1673 -346.248 -308.169 -294.412 -26.8744 -178.113 -383.641 78.1608 -251.509 PRESSAVG: 44173500 -7.65813 27.8472 -9.05748 27.8472 -28.7824 11.2087 -9.05748 11.2087 -5.84946 GPRESSAVG: 44173500 -6.21752 27.0448 -8.61037 29.4109 -28.2143 11.0007 -9.94279 11.6398 -4.07954 TIMING: 44173500 CPU: 53076.6, 0.00972631/step Wall: 53076.6, 0.00972631/step, 15.7418 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44173500 1840.0501 10393.2301 6908.7816 88.4725 -81262.0675 534.3721 0.0000 0.0000 24548.1972 -36948.9638 311.9617 -61497.1610 -36768.2114 310.7614 -109.1956 -109.8503 351307.6282 -14.0967 -12.8371 LDB: ============= START OF LOAD BALANCING ============== 53080.8 LDB: ============== END OF LOAD BALANCING =============== 53080.8 LDB: =============== DONE WITH MIGRATION ================ 53080.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53081.2 LDB: Largest compute 2515 load 0.040411 is 12.3% of average load 0.329598 LDB: Average compute 0.012405 is 3.8% of average load 0.329598 LDB: TIME 53081.2 LOAD: AVG 0.329598 MAX 0.351152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53081.2 LOAD: AVG 0.329598 MAX 0.351152 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53081.2 LOAD: AVG 0.329598 MAX 0.349187 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53081.2 LDB: =============== DONE WITH MIGRATION ================ 53081.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44174000 372.705 333.114 -245.664 333.114 -177.855 5.02069 -245.664 5.02069 -102.132 GPRESSURE: 44174000 634.245 154.67 -157.383 421.058 -259.315 -11.4703 -141.379 129.408 -228.615 PRESSAVG: 44174000 2.97169 41.981 -37.5089 41.981 -28.3203 32.106 -37.5089 32.106 -9.70303 GPRESSAVG: 44174000 4.22533 40.5058 -37.3954 43.582 -30.059 32.4488 -38.2059 31.9947 -11.3961 TIMING: 44174000 CPU: 53081.5, 0.00971401/step Wall: 53081.5, 0.00971401/step, 15.7205 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44174000 1959.8086 10443.3466 6946.4880 89.3983 -81448.3860 786.2193 0.0000 0.0000 24413.8781 -36809.2472 310.2547 -61223.1253 -36630.9792 310.1571 30.9060 48.7716 350576.6257 -11.6839 -12.4099 PRESSURE: 44174500 -10.2674 82.3021 -121.603 82.3021 -493.27 -121.224 -121.603 -121.224 -319.891 GPRESSURE: 44174500 68.2814 107.967 -103.591 18.7908 -412.566 -62.9308 -215.664 -172.941 -366.034 PRESSAVG: 44174500 -52.7886 57.4321 -59.2234 57.4321 -4.49165 12.7305 -59.2234 12.7305 -1.56195 GPRESSAVG: 44174500 -55.0147 57.8218 -60.4166 58.9582 -3.61615 13.6764 -59.1003 12.65 -0.737196 TIMING: 44174500 CPU: 53086.3, 0.00961114/step Wall: 53086.3, 0.00961114/step, 15.5527 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44174500 1872.9592 10511.3263 6896.4679 103.9684 -81108.4814 568.6836 0.0000 0.0000 24310.4400 -36844.6361 308.9402 -61155.0761 -36676.9266 311.1524 -274.4760 -236.7730 352117.0454 -19.6141 -19.7894 WRITING COORDINATES TO DCD FILE AT STEP 44175000 WRITING COORDINATES TO RESTART FILE AT STEP 44175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44175000 186.651 498.36 -270.617 498.36 145.825 92.946 -270.617 92.946 78.792 GPRESSURE: 44175000 158.279 539.373 -293.455 298.471 217.615 98.7376 -305.922 26.2221 107.974 PRESSAVG: 44175000 -5.21004 18.5925 55.217 18.5925 -49.1921 57.0074 55.217 57.0074 1.32753 GPRESSAVG: 44175000 -3.07444 20.8179 54.9324 17.836 -50.4629 56.2541 55.2467 54.0489 0.408276 TIMING: 44175000 CPU: 53091.1, 0.00967188/step Wall: 53091.1, 0.00967188/step, 15.6496 hours remaining, 3945.199219 MB of memory 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 1864.8401 10518.1634 6957.5738 96.7140 -81445.9362 742.9802 0.0000 0.0000 24561.7063 -36703.9585 312.1334 -61265.6648 -36519.7674 310.6990 137.0893 161.2895 351833.1717 -17.6915 -17.7097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44175000 LDB: ============= START OF LOAD BALANCING ============== 53096.3 LDB: ============== END OF LOAD BALANCING =============== 53096.3 LDB: =============== DONE WITH MIGRATION ================ 53096.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53096.7 LDB: Largest compute 2514 load 0.040707 is 12.3% of average load 0.329683 LDB: Average compute 0.012439 is 3.8% of average load 0.329683 LDB: TIME 53096.7 LOAD: AVG 0.329683 MAX 0.35938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53096.7 LOAD: AVG 0.329683 MAX 0.35938 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53096.7 LOAD: AVG 0.329683 MAX 0.349272 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53096.7 LDB: =============== DONE WITH MIGRATION ================ 53096.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44175500 366.202 32.907 -286.788 32.907 -216.577 -206.968 -286.788 -206.968 204.518 GPRESSURE: 44175500 291.238 -30.4648 -258.811 85.9103 -62.0889 -141.125 -365.232 -121.519 264.963 PRESSAVG: 44175500 -42.0765 -5.08351 50.0442 -5.08351 28.9344 38.9098 50.0442 38.9098 16.9529 GPRESSAVG: 44175500 -41.6176 -2.64814 49.6105 -3.419 31.9301 38.5953 51.3355 41.1024 16.4744 TIMING: 44175500 CPU: 53096, 0.00973018/step Wall: 53096, 0.00973018/step, 15.7426 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44175500 1859.1265 10432.5427 6929.7063 101.1044 -81313.9383 722.1134 0.0000 0.0000 24526.3496 -36742.9952 311.6840 -61269.3448 -36566.0638 311.6977 118.0476 164.7041 352196.2121 1.2703 2.2623 PRESSURE: 44176000 24.7347 34.6315 10.6828 34.6315 -240.021 -23.8306 10.6828 -23.8306 265.393 GPRESSURE: 44176000 154.331 -133.574 -106.245 -65.3778 -185.968 28.9754 44.659 -165.86 136.374 PRESSAVG: 44176000 -47.9753 -16.8046 52.8289 -16.8046 48.9925 -1.49186 52.8289 -1.49186 -6.87194 GPRESSAVG: 44176000 -49.493 -16.8934 53.4573 -17.1678 47.34 -1.47408 53.3861 -2.06552 -4.96432 TIMING: 44176000 CPU: 53100.8, 0.0096042/step Wall: 53100.8, 0.0096042/step, 15.5375 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44176000 1903.8871 10432.8167 6898.1187 91.3418 -81471.6709 727.7372 0.0000 0.0000 24560.7019 -36857.0676 312.1206 -61417.7695 -36669.0589 311.2345 16.7023 34.9123 350022.3910 -1.9516 -2.3725 PRESSURE: 44176500 187.008 213.222 133.321 213.222 -203.183 19.5962 133.321 19.5962 52.7582 GPRESSURE: 44176500 92.0697 352.638 22.0316 27.6775 -15.9711 72.5297 65.2523 -54.1224 -9.22925 PRESSAVG: 44176500 -54.6209 -16.8924 50.7704 -16.8924 42.0681 5.91509 50.7704 5.91509 -19.1058 GPRESSAVG: 44176500 -55.168 -18.1584 51.1136 -16.4425 43.2377 6.33769 51.218 4.86014 -19.3891 TIMING: 44176500 CPU: 53105.6, 0.0096703/step Wall: 53105.6, 0.0096703/step, 15.6431 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44176500 1971.8341 10576.2054 6916.7730 103.6493 -81388.1089 736.7876 0.0000 0.0000 24439.4349 -36643.4246 310.5795 -61082.8595 -36474.4202 311.3243 12.1944 22.2898 349624.9354 -10.5529 -10.4398 LDB: ============= START OF LOAD BALANCING ============== 53111.7 LDB: ============== END OF LOAD BALANCING =============== 53111.7 LDB: =============== DONE WITH MIGRATION ================ 53111.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53112.1 LDB: Largest compute 91 load 0.042547 is 12.9% of average load 0.330785 LDB: Average compute 0.012484 is 3.8% of average load 0.330785 LDB: TIME 53112.1 LOAD: AVG 0.330785 MAX 0.354919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53112.1 LOAD: AVG 0.330785 MAX 0.354919 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53112.1 LOAD: AVG 0.330785 MAX 0.350373 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53112.1 LDB: =============== DONE WITH MIGRATION ================ 53112.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44177000 247.215 105.231 252.403 105.231 220.406 -105.739 252.403 -105.739 -15.9687 GPRESSURE: 44177000 188.795 50.8785 122.932 23.8806 230.063 -22.772 310.562 -164.914 99.8253 PRESSAVG: 44177000 -44.5148 32.3777 33.9793 32.3777 21.7639 -39.8681 33.9793 -39.8681 -11.544 GPRESSAVG: 44177000 -41.9378 31.3021 33.4899 31.4132 21.6719 -39.9413 33.5723 -42.0902 -10.0293 TIMING: 44177000 CPU: 53110.5, 0.00962665/step Wall: 53110.5, 0.00962665/step, 15.5711 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44177000 1907.1555 10539.4942 6879.6290 88.6268 -81591.7036 771.6041 0.0000 0.0000 24422.8288 -36982.3652 310.3685 -61405.1940 -36803.0560 311.1379 150.5510 172.8943 349034.7002 -11.4317 -10.0984 PRESSURE: 44177500 -301.742 13.9362 40.1239 13.9362 18.8666 201.093 40.1239 201.093 366.122 GPRESSURE: 44177500 -278.31 -153.322 84.7198 -89.0095 176.767 229.307 -38.0752 86.2953 269.592 PRESSAVG: 44177500 -80.1722 18.3559 18.3794 18.3559 85.7956 47.9595 18.3794 47.9595 16.8393 GPRESSAVG: 44177500 -82.512 16.4702 18.9877 17.9056 87.3319 48.4623 18.5359 48.842 14.9009 TIMING: 44177500 CPU: 53115.3, 0.00964224/step Wall: 53115.3, 0.00964224/step, 15.595 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44177500 1905.6259 10585.3629 6912.7052 85.5772 -81673.8131 818.6866 0.0000 0.0000 24492.3590 -36873.4962 311.2521 -61365.8552 -36695.0256 311.2084 27.7487 56.0162 350386.9749 7.4876 6.5736 PRESSURE: 44178000 -83.4898 -239.176 -62.2342 -239.176 212.302 -22.9714 -62.2342 -22.9714 -120.744 GPRESSURE: 44178000 -84.0596 -116.684 -363.354 -308.835 268.63 31.6684 -146.981 -266.607 -93.4012 PRESSAVG: 44178000 6.5107 36.6784 22.5796 36.6784 66.0175 -15.2982 22.5796 -15.2982 9.65457 GPRESSAVG: 44178000 4.72596 36.8226 23.0755 37.5329 66.3473 -16.5985 22.5924 -16.7834 10.0775 TIMING: 44178000 CPU: 53120.1, 0.00963624/step Wall: 53120.1, 0.00963624/step, 15.5839 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44178000 1866.1431 10375.5631 6895.8920 77.8717 -81507.5844 627.2985 0.0000 0.0000 24340.7215 -37324.0946 309.3251 -61664.8161 -37145.9970 310.5212 2.6895 30.3898 349085.7636 27.3943 27.0503 PRESSURE: 44178500 -69.2985 -167.109 -116.857 -167.109 -513.505 139.256 -116.857 139.256 236.485 GPRESSURE: 44178500 -120.129 -218.253 56.7802 -185.509 -307.324 253.336 -22.652 78.0493 109.413 PRESSAVG: 44178500 -31.1808 47.4073 39.4003 47.4073 21.1307 69.8687 39.4003 69.8687 0.40121 GPRESSAVG: 44178500 -29.1389 48.5726 38.84 45.1317 19.4393 71.3312 39.6 69.1488 0.142497 TIMING: 44178500 CPU: 53124.9, 0.00968784/step Wall: 53124.9, 0.00968784/step, 15.666 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44178500 1966.9006 10297.7061 6943.3039 90.2685 -81603.1868 709.3826 0.0000 0.0000 24427.4264 -37168.1987 310.4269 -61595.6251 -36990.2564 309.2066 -115.4395 -106.0133 350175.7762 -3.2163 -3.1857 LDB: ============= START OF LOAD BALANCING ============== 53127.1 LDB: ============== END OF LOAD BALANCING =============== 53127.1 LDB: =============== DONE WITH MIGRATION ================ 53127.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53127.5 LDB: Largest compute 95 load 0.043498 is 13.2% of average load 0.330104 LDB: Average compute 0.012483 is 3.8% of average load 0.330104 LDB: TIME 53127.5 LOAD: AVG 0.330104 MAX 0.357737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53127.5 LOAD: AVG 0.330104 MAX 0.357737 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53127.5 LOAD: AVG 0.330104 MAX 0.349707 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53127.5 LDB: =============== DONE WITH MIGRATION ================ 53127.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44179000 -110.845 -34.6119 150.02 -34.6119 417.554 66.5016 150.02 66.5016 634.675 GPRESSURE: 44179000 -36.4735 -28.525 255.851 61.8869 394.577 204.112 102.401 158.013 643.386 PRESSAVG: 44179000 -35.4424 23.4703 37.9969 23.4703 86.5223 4.594 37.9969 4.594 16.4455 GPRESSAVG: 44179000 -35.2481 22.8428 38.8829 23.7598 87.5513 5.24892 35.7346 5.25383 16.2525 TIMING: 44179000 CPU: 53129.8, 0.00969156/step Wall: 53129.8, 0.00969156/step, 15.6707 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44179000 1865.7923 10520.4311 6862.4528 101.8365 -81685.9410 795.5421 0.0000 0.0000 24462.2180 -37077.6681 310.8690 -61539.8861 -36904.4696 310.4588 313.7948 333.8299 349041.8464 22.5085 22.8519 PRESSURE: 44179500 -320.852 50.2506 193.331 50.2506 246.827 -2.05989 193.331 -2.05989 381.799 GPRESSURE: 44179500 -133.115 -105.046 207.982 93.1959 93.5009 -4.27263 87.4025 24.1631 430.459 PRESSAVG: 44179500 -13.9787 77.0578 -9.94153 77.0578 10.6132 30.3756 -9.94153 30.3756 -9.4912 GPRESSAVG: 44179500 -14.3577 77.1547 -9.43554 77.7982 10.9 31.0916 -10.5741 30.2389 -7.76757 TIMING: 44179500 CPU: 53134.6, 0.0096573/step Wall: 53134.6, 0.0096573/step, 15.614 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44179500 1958.3335 10415.1206 6832.8038 87.1083 -81861.2426 784.1596 0.0000 0.0000 24368.4990 -37415.2178 309.6781 -61783.7169 -37230.2231 309.2995 102.5915 130.2815 349166.4195 -4.2856 -3.7417 WRITING COORDINATES TO DCD FILE AT STEP 44180000 WRITING COORDINATES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44180000 -623.128 410.799 179.169 410.799 32.3628 93.5661 179.169 93.5661 62.6221 GPRESSURE: 44180000 -553.492 407.161 16.5239 119.603 -79.22 89.9707 317.405 -73.6254 130.751 PRESSAVG: 44180000 -105.474 34.0087 -38.2969 34.0087 93.7097 -3.213 -38.2969 -3.213 22.5501 GPRESSAVG: 44180000 -105.228 33.8504 -38.8446 34.3047 97.3397 -1.69471 -39.6291 -3.60532 23.5539 TIMING: 44180000 CPU: 53139.4, 0.00963949/step Wall: 53139.4, 0.00963949/step, 15.5838 hours remaining, 3945.199219 MB of memory 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 1952.0676 10498.9144 6890.3356 92.2398 -81773.1923 629.7671 0.0000 0.0000 24381.7541 -37328.1137 309.8465 -61709.8678 -37140.3424 309.8084 -176.0477 -167.3203 349482.4237 3.5953 5.2219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44180000 LDB: ============= START OF LOAD BALANCING ============== 53142.6 LDB: ============== END OF LOAD BALANCING =============== 53142.6 LDB: =============== DONE WITH MIGRATION ================ 53142.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53143 LDB: Largest compute 2527 load 0.041321 is 12.5% of average load 0.331042 LDB: Average compute 0.012468 is 3.8% of average load 0.331042 LDB: TIME 53143 LOAD: AVG 0.331042 MAX 0.355686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53143 LOAD: AVG 0.331042 MAX 0.355686 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53143 LOAD: AVG 0.331042 MAX 0.350297 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53143 LDB: =============== DONE WITH MIGRATION ================ 53143 Info: useSync: 1 useProxySync: 0 PRESSURE: 44180500 134.904 277.502 165.138 277.502 474.103 -217.231 165.138 -217.231 734.002 GPRESSURE: 44180500 185.85 171.058 86.8925 82.2958 405.292 -26.5309 177.495 -272.41 818.129 PRESSAVG: 44180500 -54.9421 11.0239 -40.3287 11.0239 35.2279 7.65517 -40.3287 7.65517 18.61 GPRESSAVG: 44180500 -55.3528 10.9999 -42.4608 10.8602 36.0425 9.99821 -41.6881 6.19337 18.9529 TIMING: 44180500 CPU: 53144.3, 0.00969885/step Wall: 53144.3, 0.00969885/step, 15.6785 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44180500 1903.4112 10485.1434 6886.3965 83.4620 -81613.0367 650.5262 0.0000 0.0000 24567.8575 -37036.2399 312.2115 -61604.0973 -36856.8266 310.1559 447.6698 469.7567 349749.1864 -0.3680 -0.1191 PRESSURE: 44181000 -495.288 -219.642 -42.9551 -219.642 -157.191 376.707 -42.9551 376.707 -127.789 GPRESSURE: 44181000 -336.779 -219.642 81.7642 -126.837 -277.335 377.207 91.4339 109.548 -72.8539 PRESSAVG: 44181000 28.8639 31.1409 40.7852 31.1409 -11.1565 42.493 40.7852 42.493 32.5193 GPRESSAVG: 44181000 28.3107 30.7921 40.6006 31.8667 -11.2444 43.1035 40.4014 42.1184 32.4385 TIMING: 44181000 CPU: 53149.1, 0.00963044/step Wall: 53149.1, 0.00963044/step, 15.5665 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44181000 1953.8641 10393.4264 6909.8161 97.1465 -81275.4349 466.1395 0.0000 0.0000 24445.8517 -37009.1906 310.6611 -61455.0423 -36837.7507 311.0501 -260.0892 -228.9891 351098.9402 16.7422 16.5016 PRESSURE: 44181500 130.199 -365.571 204.628 -365.571 -51.7837 152.556 204.628 152.556 -114.984 GPRESSURE: 44181500 176.485 -327.133 231.277 -278.169 -60.54 113.507 312.035 208.012 -95.5275 PRESSAVG: 44181500 5.22531 1.27918 23.727 1.27918 -50.3297 5.21406 23.727 5.21406 -6.19803 GPRESSAVG: 44181500 6.41222 1.7977 23.9393 1.82847 -48.8522 6.07705 23.8655 8.12705 -5.99419 TIMING: 44181500 CPU: 53153.9, 0.00956901/step Wall: 53153.9, 0.00956901/step, 15.4659 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44181500 1895.7589 10463.8344 6949.6285 99.2974 -81419.4274 633.0975 0.0000 0.0000 24677.5787 -36700.2319 313.6059 -61377.8107 -36510.6098 311.0850 -12.1897 6.8059 349947.8334 -17.1008 -16.1447 LDB: ============= START OF LOAD BALANCING ============== 53158 LDB: ============== END OF LOAD BALANCING =============== 53158 LDB: =============== DONE WITH MIGRATION ================ 53158 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53158.4 LDB: Largest compute 2527 load 0.044568 is 13.5% of average load 0.330029 LDB: Average compute 0.012459 is 3.8% of average load 0.330029 LDB: TIME 53158.4 LOAD: AVG 0.330029 MAX 0.360731 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53158.4 LOAD: AVG 0.330029 MAX 0.360731 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53158.4 LOAD: AVG 0.330029 MAX 0.34937 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53158.4 LDB: =============== DONE WITH MIGRATION ================ 53158.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44182000 100.418 220.713 31.5143 220.713 98.2461 121.022 31.5143 121.022 -129.101 GPRESSURE: 44182000 96.4394 101.399 44.8937 -19.3735 190.652 93.0322 198.788 7.42878 -173.62 PRESSAVG: 44182000 -49.9174 -11.6586 30.1124 -11.6586 0.238071 -23.5598 30.1124 -23.5598 -2.36709 GPRESSAVG: 44182000 -50.3557 -12.9898 30.1659 -10.7356 -0.317812 -26.6133 30.1865 -24.3359 -3.16955 TIMING: 44182000 CPU: 53158.7, 0.00962331/step Wall: 53158.7, 0.00962331/step, 15.5523 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44182000 1848.3161 10446.0943 6916.6337 83.6669 -81326.8625 554.1790 0.0000 0.0000 24662.4825 -36815.4900 313.4140 -61477.9724 -36625.1568 312.4514 23.1877 37.8236 350307.8808 -17.3488 -17.9477 PRESSURE: 44182500 234.445 -101.516 -212.044 -101.516 -158.754 -193.383 -212.044 -193.383 -125.88 GPRESSURE: 44182500 269.416 -22.8519 -148.395 -148.033 -142.695 -167.932 -236.279 -146.378 -128.224 PRESSAVG: 44182500 -93.1593 67.4309 -8.3923 67.4309 83.3797 -40.334 -8.3923 -40.334 -2.26241 GPRESSAVG: 44182500 -95.773 68.5806 -9.07696 67.4344 81.9325 -40.1065 -11.5312 -39.8936 -3.34941 TIMING: 44182500 CPU: 53163.5, 0.00961978/step Wall: 53163.5, 0.00961977/step, 15.5453 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44182500 1966.7871 10509.3723 6868.5703 97.9883 -81354.0081 497.0108 0.0000 0.0000 24653.2024 -36761.0770 313.2961 -61414.2794 -36564.9277 311.1713 -16.7298 -0.5010 350017.4819 -4.0140 -5.7300 PRESSURE: 44183000 79.8417 -99.8568 -105.151 -99.8568 -36.2822 -119.073 -105.151 -119.073 234.127 GPRESSURE: 44183000 242.157 130.597 26.5523 -31.2307 -213.507 -51.6271 -82.1194 -296.798 290.55 PRESSAVG: 44183000 -17.5685 22.1366 27.4002 22.1366 34.6369 3.92637 27.4002 3.92637 1.35811 GPRESSAVG: 44183000 -18.7106 23.2161 27.3512 21.5887 33.2213 2.45576 28.7508 1.41481 1.2849 TIMING: 44183000 CPU: 53168.3, 0.0096437/step Wall: 53168.3, 0.0096437/step, 15.5826 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44183000 1912.3270 10380.4047 6871.4053 92.4646 -81079.9384 436.8089 0.0000 0.0000 24465.0458 -36921.4821 310.9050 -61386.5279 -36741.9393 310.8615 92.5622 106.3999 350173.7964 6.1422 5.2652 LDB: ============= START OF LOAD BALANCING ============== 53173.4 LDB: ============== END OF LOAD BALANCING =============== 53173.4 LDB: =============== DONE WITH MIGRATION ================ 53173.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53173.8 LDB: Largest compute 100 load 0.042512 is 12.8% of average load 0.331560 LDB: Average compute 0.012503 is 3.8% of average load 0.331560 LDB: TIME 53173.8 LOAD: AVG 0.33156 MAX 0.361005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53173.8 LOAD: AVG 0.33156 MAX 0.361005 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53173.8 LOAD: AVG 0.33156 MAX 0.351265 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53173.8 LDB: =============== DONE WITH MIGRATION ================ 53173.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44183500 -627.696 228.945 -30.4259 228.945 25.6656 -120.199 -30.4259 -120.199 -170.468 GPRESSURE: 44183500 -412.771 178.639 -116.32 80.6502 -59.2555 -128.09 -15.1445 -128.392 -212.292 PRESSAVG: 44183500 -17.49 71.1521 5.24766 71.1521 -2.43415 -77.3625 5.24766 -77.3625 3.54747 GPRESSAVG: 44183500 -16.2725 71.29 5.54951 69.0346 -3.27323 -75.8164 4.96739 -75.9995 1.5759 TIMING: 44183500 CPU: 53173.2, 0.0096689/step Wall: 53173.2, 0.0096689/step, 15.622 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44183500 1910.5156 10652.1329 6890.8341 93.8606 -81394.4457 478.8252 0.0000 0.0000 24558.2133 -36810.0641 312.0890 -61368.2774 -36634.2524 311.3605 -257.4998 -228.1063 349649.3211 -5.4589 -5.9899 PRESSURE: 44184000 -165.421 149.981 258.532 149.981 -65.5401 80.47 258.532 80.47 321.296 GPRESSURE: 44184000 -187.97 348.686 300.653 -62.6528 86.9762 47.9382 231.936 7.41358 279.187 PRESSAVG: 44184000 -11.7106 82.0544 -13.5767 82.0544 31.4754 -41.6315 -13.5767 -41.6315 10.6186 GPRESSAVG: 44184000 -12.1451 81.8259 -12.0348 81.8528 32.2051 -42.113 -15.3169 -42.6218 9.41819 TIMING: 44184000 CPU: 53178, 0.00962648/step Wall: 53178, 0.00962647/step, 15.5521 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44184000 1891.7121 10417.6855 6847.5095 91.8392 -81414.5747 656.1727 0.0000 0.0000 24222.2908 -37287.3649 307.8200 -61509.6557 -37109.8753 310.4520 30.1116 59.3976 349785.0475 10.1278 9.8261 PRESSURE: 44184500 -51.4479 245.036 -26.3004 245.036 -307.376 -105.719 -26.3004 -105.719 -169.517 GPRESSURE: 44184500 69.0579 184.065 -107.443 320.503 -379.424 -159.402 -172.385 -273.213 -149.897 PRESSAVG: 44184500 15.9838 48.4061 -6.88601 48.4061 -16.5392 62.4964 -6.88601 62.4964 -4.43169 GPRESSAVG: 44184500 14.9417 47.3077 -8.47996 47.9182 -15.9344 62.5648 -5.6992 61.3612 -4.16533 TIMING: 44184500 CPU: 53182.8, 0.00959561/step Wall: 53182.8, 0.00959561/step, 15.5009 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44184500 1940.7307 10473.1306 6880.3918 95.1131 -81544.8443 617.0342 0.0000 0.0000 24296.7762 -37241.6675 308.7666 -61538.4438 -37065.7525 309.9135 -176.1139 -153.4209 347348.1188 -1.6624 -1.7194 LDB: ============= START OF LOAD BALANCING ============== 53188.8 LDB: ============== END OF LOAD BALANCING =============== 53188.8 LDB: =============== DONE WITH MIGRATION ================ 53188.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53189.2 LDB: Largest compute 100 load 0.044229 is 13.4% of average load 0.329942 LDB: Average compute 0.012483 is 3.8% of average load 0.329942 LDB: TIME 53189.2 LOAD: AVG 0.329942 MAX 0.360904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53189.2 LOAD: AVG 0.329942 MAX 0.360904 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53189.2 LOAD: AVG 0.329942 MAX 0.346768 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53189.2 LDB: =============== DONE WITH MIGRATION ================ 53189.2 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 -676.771 -13.0951 -292.119 -13.0951 35.832 -46.2768 -292.119 -46.2768 -874.593 GPRESSURE: 44185000 -476.624 -26.0626 -193.64 47.7985 -144.233 -58.662 -358.558 -117.137 -814.377 PRESSAVG: 44185000 -46.3536 29.0973 -39.246 29.0973 51.7365 16.5388 -39.246 16.5388 4.48064 GPRESSAVG: 44185000 -47.1526 31.3509 -38.7447 27.9538 52.7576 16.4666 -37.003 18.8167 5.75223 TIMING: 44185000 CPU: 53187.6, 0.00962815/step Wall: 53187.6, 0.00962815/step, 15.5521 hours remaining, 3945.199219 MB of memory 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 1937.0054 10503.6293 6849.5787 103.4922 -81623.3602 561.8226 0.0000 0.0000 24412.4658 -37255.3664 310.2368 -61667.8321 -37086.4961 309.7619 -505.1771 -478.4112 349272.5452 3.2878 3.7857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44185000 PRESSURE: 44185500 50.1025 10.7495 -223.244 10.7495 37.1525 157.251 -223.244 157.251 444.387 GPRESSURE: 44185500 -55.4176 -30.4235 -263.839 -58.9777 204.911 109.969 -90.8125 179.671 466.342 PRESSAVG: 44185500 2.92202 14.5704 -25.3493 14.5704 26.2633 -61.0604 -25.3493 -61.0604 12.416 GPRESSAVG: 44185500 4.50038 14.5985 -25.5078 14.7833 26.3161 -59.3688 -25.125 -61.6697 12.0059 TIMING: 44185500 CPU: 53192.4, 0.00962251/step Wall: 53192.4, 0.00962251/step, 15.5417 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44185500 1864.2342 10418.9271 6912.0940 95.5150 -81637.9874 613.5175 0.0000 0.0000 24333.6832 -37400.0164 309.2356 -61733.6997 -37223.2294 309.2273 177.2139 205.2782 348918.8106 13.8671 14.2741 PRESSURE: 44186000 -153.409 475.593 245.937 475.593 79.2874 65.3366 245.937 65.3366 -146.322 GPRESSURE: 44186000 -104.852 455.23 319.574 224.584 202.897 -142.25 207.385 167.083 -267.638 PRESSAVG: 44186000 -68.6045 11.3855 59.4346 11.3855 53.3967 -35.0478 59.4346 -35.0478 14.3654 GPRESSAVG: 44186000 -68.2326 11.6613 60.4143 12.0715 53.1561 -37.8073 56.9308 -36.9481 14.5442 TIMING: 44186000 CPU: 53197.2, 0.00961558/step Wall: 53197.2, 0.00961558/step, 15.5292 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44186000 1943.9978 10320.1477 6926.7064 94.2254 -81442.1194 653.3578 0.0000 0.0000 24430.4931 -37073.1911 310.4659 -61503.6843 -36889.0145 310.6721 -73.4810 -56.5312 349822.0258 -0.2808 -0.1774 PRESSURE: 44186500 429.211 150.68 197.478 150.68 323.138 337.508 197.478 337.508 348.454 GPRESSURE: 44186500 508.527 149.011 204.611 142.868 425.534 327.653 28.7806 296.228 183.187 PRESSAVG: 44186500 36.5629 35.2357 28.4922 35.2357 19.7562 54.4368 28.4922 54.4368 5.38117 GPRESSAVG: 44186500 36.6212 34.8195 26.6899 35.3352 18.3196 55.4735 30.8806 54.8054 5.12437 TIMING: 44186500 CPU: 53202, 0.00961391/step Wall: 53202, 0.00961391/step, 15.5251 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44186500 1946.0835 10327.0761 6937.6302 82.7671 -82033.2883 834.4044 0.0000 0.0000 24305.4966 -37599.8305 308.8774 -61905.3270 -37420.5706 308.3994 366.9343 372.4161 348274.3269 20.5668 20.0217 LDB: ============= START OF LOAD BALANCING ============== 53204.2 LDB: ============== END OF LOAD BALANCING =============== 53204.2 LDB: =============== DONE WITH MIGRATION ================ 53204.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53204.6 LDB: Largest compute 2661 load 0.041497 is 12.5% of average load 0.331270 LDB: Average compute 0.012500 is 3.8% of average load 0.331270 LDB: TIME 53204.6 LOAD: AVG 0.33127 MAX 0.353528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53204.6 LOAD: AVG 0.33127 MAX 0.353528 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53204.6 LOAD: AVG 0.33127 MAX 0.350608 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53204.6 LDB: =============== DONE WITH MIGRATION ================ 53204.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44187000 -342.473 162.471 -300.53 162.471 -244.911 189.868 -300.53 189.868 371.69 GPRESSURE: 44187000 -302.883 198.148 -478.2 12.4808 -120.039 131.781 -123.572 227.459 207.388 PRESSAVG: 44187000 39.2727 66.0482 2.27408 66.0482 -29.737 -14.5421 2.27408 -14.5421 -13.1305 GPRESSAVG: 44187000 38.4844 65.2987 1.50184 65.2693 -30.5331 -16.4675 2.41857 -14.6287 -13.7224 TIMING: 44187000 CPU: 53206.8, 0.00961128/step Wall: 53206.8, 0.00961128/step, 15.5196 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44187000 1897.3035 10443.4312 6860.9974 84.4210 -81764.1260 726.5192 0.0000 0.0000 24462.2126 -37289.2410 310.8690 -61751.4537 -37107.1380 308.9098 -71.8978 -71.8446 349857.0557 -1.1982 -1.9237 PRESSURE: 44187500 -313.666 64.7795 3.19051 64.7795 -49.4645 -166.802 3.19051 -166.802 -167.668 GPRESSURE: 44187500 -338.306 -122.956 -71.7091 100.539 -4.89929 -276.79 76.5207 -266.553 -153.445 PRESSAVG: 44187500 -24.6007 54.431 -37.4989 54.431 60.7124 -2.01898 -37.4989 -2.01898 10.0673 GPRESSAVG: 44187500 -24.8308 51.5941 -35.6229 55.558 59.7266 -1.35178 -40.3502 -1.42948 11.4013 TIMING: 44187500 CPU: 53211.6, 0.00961251/step Wall: 53211.6, 0.00961251/step, 15.5202 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44187500 1893.5769 10475.8170 6897.9686 72.1027 -81341.8984 460.2777 0.0000 0.0000 24568.3766 -36973.7789 312.2181 -61542.1555 -36798.7581 311.1816 -176.9330 -165.5501 349997.0506 15.3930 15.4324 PRESSURE: 44188000 -566.282 -155.738 137.932 -155.738 -48.2879 9.34153 137.932 9.34153 -50.2768 GPRESSURE: 44188000 -499.31 87.145 167.463 -52.6193 -127.275 -11.8115 -9.71676 -207.76 77.3892 PRESSAVG: 44188000 -30.3537 68.1281 -60.4676 68.1281 29.9882 -3.87388 -60.4676 -3.87388 -9.89661 GPRESSAVG: 44188000 -31.8063 68.8197 -60.1204 70.0042 32.24 -3.28805 -59.235 -0.57965 -9.67766 TIMING: 44188000 CPU: 53216.4, 0.00963351/step Wall: 53216.4, 0.00963351/step, 15.5528 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44188000 1993.1495 10550.9567 6884.7961 98.3437 -81546.5898 645.2448 0.0000 0.0000 24476.1375 -36897.9616 311.0459 -61374.0991 -36719.5706 311.4698 -221.6155 -183.0654 350238.6144 -3.4207 -3.0813 LDB: ============= START OF LOAD BALANCING ============== 53219.6 LDB: ============== END OF LOAD BALANCING =============== 53219.6 LDB: =============== DONE WITH MIGRATION ================ 53219.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53220 LDB: Largest compute 2527 load 0.039336 is 12.0% of average load 0.328419 LDB: Average compute 0.012437 is 3.8% of average load 0.328419 LDB: TIME 53220 LOAD: AVG 0.328419 MAX 0.356138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53220 LOAD: AVG 0.328419 MAX 0.356138 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53220 LOAD: AVG 0.328419 MAX 0.347333 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53220 LDB: =============== DONE WITH MIGRATION ================ 53220 Info: useSync: 1 useProxySync: 0 PRESSURE: 44188500 -318.714 -26.3071 -62.3648 -26.3071 -235.673 -117.797 -62.3648 -117.797 -159.697 GPRESSURE: 44188500 -375.234 -29.5676 16.2602 -12.5653 -133.712 -12.7142 8.28397 -125.086 -88.2359 PRESSAVG: 44188500 34.5564 73.3264 5.03551 73.3264 11.6991 12.1835 5.03551 12.1835 -2.94378 GPRESSAVG: 44188500 36.0618 75.5066 4.05496 69.7873 11.2409 14.5092 7.15392 10.6192 -3.08373 TIMING: 44188500 CPU: 53221.3, 0.00965376/step Wall: 53221.3, 0.00965376/step, 15.5841 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44188500 1893.4127 10430.5414 6930.1882 95.6602 -81503.9620 615.1787 0.0000 0.0000 24525.5092 -37013.4716 311.6734 -61538.9808 -36821.5309 310.7788 -238.0281 -199.0607 350474.5586 14.4373 14.7397 PRESSURE: 44189000 137.716 205.906 27.2038 205.906 406.362 218.233 27.2038 218.233 290.993 GPRESSURE: 44189000 265.368 124.791 12.3756 194.683 344.216 308.26 -149.031 237.705 273.076 PRESSAVG: 44189000 -27.8841 23.61 2.34864 23.61 43.8506 5.82894 2.34864 5.82894 8.24274 GPRESSAVG: 44189000 -26.7558 22.2634 1.71807 25.6555 42.3782 6.11016 2.30784 5.73062 8.46677 TIMING: 44189000 CPU: 53226.1, 0.00964444/step Wall: 53226.1, 0.00964444/step, 15.5677 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44189000 1828.5832 10519.6130 6933.9282 92.8925 -81586.0477 678.4978 0.0000 0.0000 24511.0450 -37021.4881 311.4895 -61532.5331 -36846.9154 310.8946 278.3571 294.2198 350673.5509 8.0698 8.0297 PRESSURE: 44189500 -436.516 71.8317 172.628 71.8317 372.803 -151.769 172.628 -151.769 -567.819 GPRESSURE: 44189500 -448.324 63.0756 120.06 188.022 396.36 -170.006 277.051 -59.0223 -574.812 PRESSAVG: 44189500 -33.9034 54.0876 -6.1056 54.0876 -2.44094 41.1576 -6.1056 41.1576 -9.64367 GPRESSAVG: 44189500 -34.5648 52.4305 -6.62426 52.8376 -1.15697 42.2907 -7.92428 41.0428 -9.26931 TIMING: 44189500 CPU: 53230.9, 0.00956027/step Wall: 53230.9, 0.00956027/step, 15.4305 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44189500 1870.1236 10459.6656 6899.1546 87.9337 -81808.0281 848.0328 0.0000 0.0000 24428.5703 -37214.5476 310.4415 -61643.1179 -37036.7579 310.7871 -210.5110 -208.9253 350289.9420 -15.3293 -14.9970 LDB: ============= START OF LOAD BALANCING ============== 53235 LDB: ============== END OF LOAD BALANCING =============== 53235 LDB: =============== DONE WITH MIGRATION ================ 53235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53235.4 LDB: Largest compute 78 load 0.042295 is 12.9% of average load 0.328822 LDB: Average compute 0.012444 is 3.8% of average load 0.328822 LDB: TIME 53235.4 LOAD: AVG 0.328822 MAX 0.35572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53235.4 LOAD: AVG 0.328822 MAX 0.35572 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53235.4 LOAD: AVG 0.328822 MAX 0.348328 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53235.4 LDB: =============== DONE WITH MIGRATION ================ 53235.4 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 208.045 94.5365 -40.5486 94.5365 -418.43 -109.626 -40.5486 -109.626 222.131 GPRESSURE: 44190000 221.117 215.137 -94.1158 17.8512 -453.213 -215.815 -85.2536 -174.899 303.359 PRESSAVG: 44190000 -18.8806 25.2456 -4.29597 25.2456 8.73891 38.6818 -4.29597 38.6818 -1.05234 GPRESSAVG: 44190000 -19.5277 26.667 -3.57109 25.8496 9.67125 37.6815 -4.22972 36.3969 -2.44611 TIMING: 44190000 CPU: 53235.7, 0.00964097/step Wall: 53235.7, 0.00964097/step, 15.5595 hours remaining, 3945.199219 MB of memory 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 1901.9569 10298.5541 6936.3638 90.6095 -81134.8652 525.0966 0.0000 0.0000 24336.8361 -37045.4483 309.2757 -61382.2844 -36864.9625 310.2261 3.9156 23.7544 350201.6750 -3.7313 -4.1008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44190000 PRESSURE: 44190500 -419.814 188.045 -73.5959 188.045 -557.811 -35.5241 -73.5959 -35.5241 -356.857 GPRESSURE: 44190500 -395.892 145.404 -4.1514 109.998 -599.147 9.62955 -21.3572 -88.7177 -335.793 PRESSAVG: 44190500 -18.0087 98.2949 -30.0865 98.2949 18.6753 9.12977 -30.0865 9.12977 -9.47254 GPRESSAVG: 44190500 -17.25 99.1909 -29.8918 98.5876 19.0355 9.25931 -29.9216 9.49353 -9.47486 TIMING: 44190500 CPU: 53240.5, 0.00961283/step Wall: 53240.5, 0.00961283/step, 15.5127 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44190500 1917.5074 10509.4848 6914.0595 96.3482 -81357.7281 544.3842 0.0000 0.0000 24619.6854 -36756.2588 312.8702 -61375.9441 -36577.4130 309.8671 -444.8272 -443.6110 350920.3234 -2.9353 -2.5631 PRESSURE: 44191000 -159.7 21.9391 -167.358 21.9391 -689.353 44.1755 -167.358 44.1755 -67.755 GPRESSURE: 44191000 -252.288 83.8988 -164.05 93.9931 -468.919 73.4906 -117.958 119.692 -102.466 PRESSAVG: 44191000 -3.94932 77.1281 -1.07477 77.1281 14.8494 31.6194 -1.07477 31.6194 -18.2431 GPRESSAVG: 44191000 -4.78568 78.8694 -2.42133 76.8774 15.9717 31.9093 -0.766636 31.5551 -19.5472 TIMING: 44191000 CPU: 53245.3, 0.00965316/step Wall: 53245.3, 0.00965316/step, 15.5764 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44191000 1933.9062 10437.7071 6923.9744 88.8453 -81357.3145 510.3421 0.0000 0.0000 24279.7016 -37182.8378 308.5496 -61462.5394 -37014.6571 311.3402 -305.6028 -274.5576 349149.1961 -2.4477 -2.7871 LDB: ============= START OF LOAD BALANCING ============== 53250.4 LDB: ============== END OF LOAD BALANCING =============== 53250.4 LDB: =============== DONE WITH MIGRATION ================ 53250.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53250.8 LDB: Largest compute 91 load 0.042550 is 12.9% of average load 0.330689 LDB: Average compute 0.012472 is 3.8% of average load 0.330689 LDB: TIME 53250.8 LOAD: AVG 0.330689 MAX 0.354938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53250.8 LOAD: AVG 0.330689 MAX 0.354938 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53250.8 LOAD: AVG 0.330689 MAX 0.349741 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53250.8 LDB: =============== DONE WITH MIGRATION ================ 53250.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44191500 -271.537 -55.6609 346.027 -55.6609 -408.279 -99.1087 346.027 -99.1087 -39.9524 GPRESSURE: 44191500 -363.242 -70.1877 363.648 -229.514 -297.58 -28.6112 323 -174.81 29.2882 PRESSAVG: 44191500 -6.88513 23.0119 -23.3998 23.0119 -7.06499 9.62562 -23.3998 9.62562 34.147 GPRESSAVG: 44191500 -6.3315 23.9135 -23.5374 22.6597 -6.0268 9.17 -23.0622 8.44404 33.8455 TIMING: 44191500 CPU: 53250.1, 0.00964158/step Wall: 53250.1, 0.00964158/step, 15.5564 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44191500 1862.9046 10354.6200 6941.5378 94.6799 -81580.4504 528.3725 0.0000 0.0000 24645.1067 -37153.2288 313.1932 -61798.3355 -36972.1770 310.1963 -239.9228 -210.5113 349486.3667 6.7323 7.1624 PRESSURE: 44192000 -251.785 440.278 -18.7188 440.278 -397.226 -176.879 -18.7188 -176.879 305.273 GPRESSURE: 44192000 -293.323 318.992 -11.0232 262.96 -211.67 -36.1754 -16.8875 -119.063 274.868 PRESSAVG: 44192000 23.2955 47.0961 -2.30134 47.0961 45.778 -39.0774 -2.30134 -39.0774 3.39659 GPRESSAVG: 44192000 23.1832 48.2074 -3.62297 48.3009 46.3311 -39.272 -1.25503 -37.1948 3.65472 TIMING: 44192000 CPU: 53255, 0.00967562/step Wall: 53255, 0.00967562/step, 15.61 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44192000 1886.5918 10378.2336 6933.8294 100.4259 -81244.1237 542.1128 0.0000 0.0000 24270.6542 -37132.2761 308.4346 -61402.9303 -36959.6863 309.3621 -114.5792 -76.7083 351521.0861 24.1567 24.3897 PRESSURE: 44192500 -731.862 85.3816 51.9446 85.3816 377.411 -392.87 51.9446 -392.87 -109.468 GPRESSURE: 44192500 -550.004 -71.1662 -40.2515 157.089 249.609 -298.035 148.556 -244.068 -125.6 PRESSAVG: 44192500 1.92824 44.7834 -16.1657 44.7834 0.900367 -26.182 -16.1657 -26.182 -30.94 GPRESSAVG: 44192500 3.49461 42.7883 -14.8439 47.3581 0.652466 -26.202 -17.8567 -27.1497 -31.108 TIMING: 44192500 CPU: 53259.8, 0.00962224/step Wall: 53259.8, 0.00962224/step, 15.5225 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44192500 1910.7309 10587.9650 6948.7616 95.5128 -81357.3456 493.3902 0.0000 0.0000 24266.6893 -37054.2958 308.3842 -61320.9851 -36876.0304 310.8161 -154.6395 -141.9983 349846.6047 -9.3705 -8.9870 LDB: ============= START OF LOAD BALANCING ============== 53265.9 LDB: ============== END OF LOAD BALANCING =============== 53265.9 LDB: =============== DONE WITH MIGRATION ================ 53265.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53266.3 LDB: Largest compute 91 load 0.042402 is 12.9% of average load 0.329707 LDB: Average compute 0.012482 is 3.8% of average load 0.329707 LDB: TIME 53266.3 LOAD: AVG 0.329707 MAX 0.355762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53266.3 LOAD: AVG 0.329707 MAX 0.355762 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53266.3 LOAD: AVG 0.329707 MAX 0.349282 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53266.3 LDB: =============== DONE WITH MIGRATION ================ 53266.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44193000 42.9437 -84.4084 -275.506 -84.4084 -182.032 -146.768 -275.506 -146.768 -228.795 GPRESSURE: 44193000 63.8763 17.8183 -405.624 76.8307 -170.701 -42.7154 -206.888 -145.013 -139.31 PRESSAVG: 44193000 -13.7921 30.8143 -56.2333 30.8143 -22.5057 -52.8388 -56.2333 -52.8388 12.4843 GPRESSAVG: 44193000 -11.7711 33.105 -57.8656 29.1323 -22.0099 -54.2 -57.7436 -53.7909 12.4719 TIMING: 44193000 CPU: 53264.7, 0.00973939/step Wall: 53264.7, 0.00973939/step, 15.7102 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44193000 1948.3676 10399.9946 6918.6899 86.5079 -81637.7315 711.5301 0.0000 0.0000 24400.9230 -37171.7182 310.0901 -61572.6412 -36983.3833 310.0688 -122.6277 -82.0451 349784.4169 -7.9378 -7.1030 PRESSURE: 44193500 -269.716 -96.8194 -83.0069 -96.8194 530.919 0.081889 -83.0069 0.081889 -50.4253 GPRESSURE: 44193500 -236.756 -113.949 48.1674 181.814 537.091 46.789 31.8909 -39.439 -3.24417 PRESSAVG: 44193500 26.0546 41.2383 -23.3189 41.2383 27.9178 12.1969 -23.3189 12.1969 -10.6853 GPRESSAVG: 44193500 28.4226 40.4439 -22.0495 41.7488 28.0853 12.7548 -23.0465 13.3804 -10.449 TIMING: 44193500 CPU: 53269.4, 0.00953619/step Wall: 53269.4, 0.00953619/step, 15.3811 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44193500 1921.8643 10515.1722 6915.3645 96.5943 -81808.4472 837.5590 0.0000 0.0000 24556.9812 -36964.9118 312.0733 -61521.8930 -36775.3978 310.7299 70.2593 99.0303 350575.1715 14.4291 15.3530 PRESSURE: 44194000 -445.178 273.105 -8.9832 273.105 -782.828 -177.452 -8.9832 -177.452 -188.78 GPRESSURE: 44194000 -284.856 198.6 -23.3647 359.145 -764.855 -134.4 167.257 -176.323 -356.051 PRESSAVG: 44194000 16.7251 -5.2726 -6.63143 -5.2726 -39.8959 9.65315 -6.63143 9.65315 -8.91822 GPRESSAVG: 44194000 15.7314 -3.62748 -9.09997 -4.71055 -38.629 9.75995 -5.5838 9.43724 -9.11683 TIMING: 44194000 CPU: 53274.2, 0.0095967/step Wall: 53274.2, 0.0095967/step, 15.4773 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44194000 1960.8619 10299.8502 6888.5096 83.5561 -81440.3492 688.8304 0.0000 0.0000 24426.4701 -37092.2708 310.4148 -61518.7409 -36912.4218 311.0180 -472.2619 -468.5874 350554.7654 -10.6963 -10.6715 PRESSURE: 44194500 -206.877 52.8401 549.744 52.8401 233.07 93.1076 549.744 93.1076 -586.64 GPRESSURE: 44194500 -6.91871 143.06 485.359 45.608 32.2783 162.085 547.566 -48.7873 -640.555 PRESSAVG: 44194500 -30.6521 64.6682 12.7402 64.6682 36.6014 42.9074 12.7402 42.9074 -13.6207 GPRESSAVG: 44194500 -32.3039 62.8874 13.5532 64.466 35.5675 45.4505 12.778 44.1527 -13.2321 TIMING: 44194500 CPU: 53279.1, 0.00965145/step Wall: 53279.1, 0.00965145/step, 15.5643 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44194500 1976.7961 10489.4579 6853.4854 78.3378 -81642.9714 686.3697 0.0000 0.0000 24622.9761 -36935.5485 312.9120 -61558.5245 -36767.3104 310.8313 -186.8160 -205.0651 349844.5790 -2.5572 -3.3228 LDB: ============= START OF LOAD BALANCING ============== 53281.3 LDB: ============== END OF LOAD BALANCING =============== 53281.3 LDB: =============== DONE WITH MIGRATION ================ 53281.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53281.6 LDB: Largest compute 2527 load 0.043255 is 13.1% of average load 0.329487 LDB: Average compute 0.012486 is 3.8% of average load 0.329487 LDB: TIME 53281.6 LOAD: AVG 0.329487 MAX 0.35236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53281.6 LOAD: AVG 0.329487 MAX 0.35236 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53281.6 LOAD: AVG 0.329487 MAX 0.348439 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53281.6 LDB: =============== DONE WITH MIGRATION ================ 53281.6 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 616.41 -42.184 -125.218 -42.184 93.2955 195.601 -125.218 195.601 198.349 GPRESSURE: 44195000 616.36 60.4674 -143.091 -83.7785 114.525 177.43 -54.1892 259.94 238.831 PRESSAVG: 44195000 -37.232 -13.7718 -7.27028 -13.7718 30.3519 104.598 -7.27028 104.598 -12.0118 GPRESSAVG: 44195000 -37.6772 -13.7847 -6.66555 -12.2423 29.6969 100.95 -7.83032 106.873 -11.9418 TIMING: 44195000 CPU: 53283.9, 0.00976557/step Wall: 53283.9, 0.00976557/step, 15.747 hours remaining, 3945.199219 MB of memory 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 1919.1181 10533.2065 7007.2032 88.2323 -81787.7150 832.5169 0.0000 0.0000 24678.6505 -36728.7875 313.6195 -61407.4380 -36548.2637 311.4636 302.6845 323.2387 349258.4419 -6.2973 -6.6407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44195000 PRESSURE: 44195500 321.636 -287.782 199.969 -287.782 -168.219 47.2186 199.969 47.2186 -283.423 GPRESSURE: 44195500 399.232 -172.55 -34.7193 -201.402 -145.301 100.092 193.827 81.1988 -260.072 PRESSAVG: 44195500 3.30957 -37.5741 -18.4895 -37.5741 -49.959 50.075 -18.4895 50.075 -1.94268 GPRESSAVG: 44195500 3.40219 -35.0414 -18.9751 -37.3848 -48.8517 50.6599 -19.1271 49.6292 -2.59783 TIMING: 44195500 CPU: 53288.8, 0.00963163/step Wall: 53288.8, 0.00963163/step, 15.5297 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44195500 1892.5348 10394.1133 6926.8275 90.7091 -81573.2439 667.7620 0.0000 0.0000 24570.1298 -37031.1675 312.2404 -61601.2973 -36843.2025 311.1763 -43.3353 -2.0470 349934.2061 -16.1974 -16.0158 PRESSURE: 44196000 194.747 -146.976 -31.3919 -146.976 166.505 306.89 -31.3919 306.89 651.13 GPRESSURE: 44196000 259.911 -59.5275 -173.844 40.8433 183.32 366.601 97.3454 377.478 597.568 PRESSAVG: 44196000 0.416796 35.6249 -32.0762 35.6249 32.9394 -35.2886 -32.0762 -35.2886 3.48837 GPRESSAVG: 44196000 -0.354043 35.0231 -32.2071 35.4467 34.0807 -36.4314 -31.8639 -35.6459 3.86183 TIMING: 44196000 CPU: 53293.5, 0.00954906/step Wall: 53293.5, 0.00954906/step, 15.3952 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44196000 1865.2219 10512.6206 6845.5023 80.5612 -81794.1049 867.4492 0.0000 0.0000 24380.2072 -37242.5425 309.8268 -61622.7497 -37062.0898 311.2418 337.4611 346.9331 349959.8453 12.2815 12.5295 LDB: ============= START OF LOAD BALANCING ============== 53296.7 LDB: ============== END OF LOAD BALANCING =============== 53296.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53296.7 LDB: ============= START OF LOAD BALANCING ============== 53297.1 LDB: Largest compute 91 load 0.043914 is 13.3% of average load 0.329752 LDB: Average compute 0.012479 is 3.8% of average load 0.329752 LDB: TIME 53297.1 LOAD: AVG 0.329752 MAX 0.349249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53297.1 LOAD: AVG 0.329752 MAX 0.349249 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53297.1 LOAD: AVG 0.329752 MAX 0.349249 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53297.1 LDB: =============== DONE WITH MIGRATION ================ 53297.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44196500 425.054 220.763 -509.616 220.763 422.466 -224.264 -509.616 -224.264 166.885 GPRESSURE: 44196500 323.836 297.465 -464.901 169.586 495.085 -215.168 -232.394 -355.902 204.852 PRESSAVG: 44196500 -47.9125 14.5978 25.3662 14.5978 28.1808 0.700709 25.3662 0.700709 22.1862 GPRESSAVG: 44196500 -47.8562 15.0131 24.413 16.7338 27.8041 -0.458461 27.7948 1.72208 22.3958 TIMING: 44196500 CPU: 53298.4, 0.00965331/step Wall: 53298.4, 0.00965331/step, 15.5619 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44196500 1914.6230 10542.5090 6923.5990 77.6807 -81477.4250 650.4272 0.0000 0.0000 24447.4303 -36921.1558 310.6811 -61368.5862 -36743.4038 311.1121 338.1352 341.2576 349937.4370 0.8182 0.7812 PRESSURE: 44197000 -207.783 68.3051 32.1508 68.3051 228.072 -213.731 32.1508 -213.731 -322.793 GPRESSURE: 44197000 -207.993 83.9018 6.75004 19.6893 212.725 -35.8816 0.649039 -421.819 -266.342 PRESSAVG: 44197000 -121.143 -1.48766 18.573 -1.48766 118.104 -70.9347 18.573 -70.9347 -3.49156 GPRESSAVG: 44197000 -118.951 0.765089 18.0154 -2.04727 117.705 -72.0812 17.2663 -72.4763 -3.35322 TIMING: 44197000 CPU: 53303.2, 0.00965411/step Wall: 53303.2, 0.00965411/step, 15.5619 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44197000 1911.5043 10498.5965 6954.7762 89.4623 -81360.5452 556.0081 0.0000 0.0000 24345.0130 -37005.1848 309.3796 -61350.1978 -36822.6159 311.3938 -100.8348 -87.2033 350421.4921 -2.1769 -1.5333 PRESSURE: 44197500 -447.892 -13.7368 -125.141 -13.7368 -181.287 132.195 -125.141 132.195 -203.665 GPRESSURE: 44197500 -450.66 145.549 -167.582 20.2758 -235.776 110.397 -19.9942 -76.4971 -110.164 PRESSAVG: 44197500 -68.2078 2.66029 -33.2766 2.66029 20.4448 -60.1515 -33.2766 -60.1515 5.14699 GPRESSAVG: 44197500 -68.71 0.690176 -35.3138 5.39153 21.1632 -59.8141 -33.5373 -60.3669 5.95785 TIMING: 44197500 CPU: 53308, 0.0096407/step Wall: 53308, 0.0096407/step, 15.5389 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44197500 1875.6595 10416.9045 6921.9910 83.5414 -81734.0727 651.5453 0.0000 0.0000 24470.7003 -37313.7306 310.9768 -61784.4309 -37126.8206 310.1415 -277.6145 -265.5331 351641.4986 -14.2053 -13.8630 LDB: ============= START OF LOAD BALANCING ============== 53312.1 LDB: ============== END OF LOAD BALANCING =============== 53312.1 LDB: =============== DONE WITH MIGRATION ================ 53312.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53312.5 LDB: Largest compute 2661 load 0.040123 is 12.2% of average load 0.329860 LDB: Average compute 0.012446 is 3.8% of average load 0.329860 LDB: TIME 53312.5 LOAD: AVG 0.32986 MAX 0.351854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53312.5 LOAD: AVG 0.32986 MAX 0.351854 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53312.5 LOAD: AVG 0.32986 MAX 0.349387 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53312.5 LDB: =============== DONE WITH MIGRATION ================ 53312.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44198000 263.769 15.5067 31.9486 15.5067 321.429 107.574 31.9486 107.574 -254.247 GPRESSURE: 44198000 301.66 3.36603 48.0569 253.425 262.811 71.9122 168.202 -9.44379 -195.955 PRESSAVG: 44198000 -56.9292 43.768 5.82698 43.768 68.1471 -23.2074 5.82698 -23.2074 11.3461 GPRESSAVG: 44198000 -57.4249 42.1696 5.76415 42.6984 67.613 -23.4507 4.03077 -24.2344 10.6809 TIMING: 44198000 CPU: 53312.8, 0.00965199/step Wall: 53312.8, 0.00965199/step, 15.5558 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44198000 1927.4084 10638.9667 6870.5511 78.1158 -81459.2254 442.2118 0.0000 0.0000 24436.3106 -37065.6609 310.5398 -61501.9715 -36886.1160 310.6037 110.3171 122.8388 349593.1087 7.5213 6.9564 PRESSURE: 44198500 -594.754 166.228 429.523 166.228 -199.485 25.7566 429.523 25.7566 -654.619 GPRESSURE: 44198500 -476.607 34.4529 422.049 -3.61312 -262.706 -48.05 355.097 121.341 -645.073 PRESSAVG: 44198500 26.547 48.3796 4.05689 48.3796 -10.1767 -22.4737 4.05689 -22.4737 -8.5416 GPRESSAVG: 44198500 27.7588 48.5847 3.9685 47.883 -8.43694 -20.285 1.9409 -22.7284 -10.3662 TIMING: 44198500 CPU: 53317.7, 0.00965848/step Wall: 53317.7, 0.00965848/step, 15.5649 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44198500 1870.8545 10407.4147 6913.9640 99.7015 -81567.1268 438.0234 0.0000 0.0000 24768.8579 -37068.3109 314.7659 -61837.1687 -36890.9806 311.0206 -482.9529 -461.4624 349792.3649 2.6096 2.9852 PRESSURE: 44199000 -175.969 -156.779 -154.299 -156.779 -357.487 -123.204 -154.299 -123.204 -458.913 GPRESSURE: 44199000 -126.467 -4.41068 -45.177 129.089 -312.462 -239.363 -263.446 -132.696 -495.595 PRESSAVG: 44199000 -52.6086 -29.1104 11.6322 -29.1104 67.5066 -10.2955 11.6322 -10.2955 -11.2138 GPRESSAVG: 44199000 -52.727 -26.8138 14.1158 -28.5227 68.6263 -10.0109 10.7738 -10.9307 -10.4282 TIMING: 44199000 CPU: 53322.5, 0.00962127/step Wall: 53322.5, 0.00962127/step, 15.5036 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44199000 1878.9982 10395.2161 6894.9675 82.0153 -81170.9187 466.3662 0.0000 0.0000 24566.8904 -36886.4648 312.1992 -61453.3553 -36711.2415 310.7871 -330.7896 -311.5080 351403.0571 1.2281 1.8237 LDB: ============= START OF LOAD BALANCING ============== 53327.5 LDB: ============== END OF LOAD BALANCING =============== 53327.5 LDB: =============== DONE WITH MIGRATION ================ 53327.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53327.9 LDB: Largest compute 91 load 0.039652 is 12.0% of average load 0.330464 LDB: Average compute 0.012415 is 3.8% of average load 0.330464 LDB: TIME 53327.9 LOAD: AVG 0.330464 MAX 0.354606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53327.9 LOAD: AVG 0.330464 MAX 0.354606 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53327.9 LOAD: AVG 0.330464 MAX 0.350039 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53327.9 LDB: =============== DONE WITH MIGRATION ================ 53327.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44199500 86.2845 366.759 -209.761 366.759 76.2734 -278.614 -209.761 -278.614 -149.086 GPRESSURE: 44199500 202.797 340.826 -265.478 307.318 3.40729 -230.043 -241.285 -111.059 -164.467 PRESSAVG: 44199500 -47.2689 24.5211 53.4949 24.5211 58.9917 -20.6161 53.4949 -20.6161 5.98291 GPRESSAVG: 44199500 -44.5635 23.8833 53.3372 23.765 59.9623 -19.4784 54.2927 -19.0483 5.35169 TIMING: 44199500 CPU: 53327.3, 0.00966889/step Wall: 53327.3, 0.00966889/step, 15.579 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44199500 1915.9395 10356.0636 6848.0845 83.3177 -81484.4811 730.1461 0.0000 0.0000 24653.1070 -36897.8227 313.2949 -61550.9297 -36724.4908 310.9930 4.4908 13.9123 351353.7888 5.9019 6.9168 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 -125.926 229.335 35.8754 229.335 419.397 128.968 35.8754 128.968 -249.244 GPRESSURE: 44200000 -12.8343 29.9066 -59.5178 338.347 302.531 164.162 210.006 249.048 -200.014 PRESSAVG: 44200000 -23.8514 43.2272 -2.52084 43.2272 44.6209 -17.9324 -2.52084 -17.9324 -12.7809 GPRESSAVG: 44200000 -24.1885 42.3907 -2.95929 41.5074 44.4888 -17.2955 -2.09465 -19.0717 -11.7485 TIMING: 44200000 CPU: 53332.2, 0.00969711/step Wall: 53332.2, 0.00969711/step, 15.6231 hours remaining, 3945.199219 MB of memory 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 1955.1720 10457.8547 6882.8758 89.6289 -81789.4613 892.4335 0.0000 0.0000 24496.9642 -37014.5322 311.3106 -61511.4964 -36834.8230 310.4946 14.7425 29.8943 351002.0659 2.6628 2.8506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44200000 PRESSURE: 44200500 -261.326 31.9135 -119.455 31.9135 402.015 131.043 -119.455 131.043 817.471 GPRESSURE: 44200500 -194.217 11.9311 -103.547 89.2399 490.229 152.655 -119.605 87.1452 774.323 PRESSAVG: 44200500 -16.8632 62.0713 -11.534 62.0713 41.1993 1.32109 -11.534 1.32109 -39.4796 GPRESSAVG: 44200500 -17.3929 64.5293 -12.4888 64.0188 39.7178 3.18162 -9.26899 -0.379328 -40.3586 TIMING: 44200500 CPU: 53337, 0.00967926/step Wall: 53337, 0.00967926/step, 15.593 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44200500 1878.9797 10636.6940 6895.6867 86.5902 -81480.7730 620.3282 0.0000 0.0000 24437.3016 -36925.1926 310.5524 -61362.4942 -36753.5048 311.1358 319.3866 356.7785 349707.8434 -5.0478 -6.0112 LDB: ============= START OF LOAD BALANCING ============== 53343.1 LDB: ============== END OF LOAD BALANCING =============== 53343.1 LDB: =============== DONE WITH MIGRATION ================ 53343.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53343.5 LDB: Largest compute 100 load 0.042104 is 12.8% of average load 0.329148 LDB: Average compute 0.012452 is 3.8% of average load 0.329148 LDB: TIME 53343.5 LOAD: AVG 0.329148 MAX 0.351146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53343.5 LOAD: AVG 0.329148 MAX 0.351146 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53343.5 LOAD: AVG 0.329148 MAX 0.348402 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53343.5 LDB: =============== DONE WITH MIGRATION ================ 53343.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44201000 -211.397 -179.584 -126.824 -179.584 -306.885 54.1022 -126.824 54.1022 -298.619 GPRESSURE: 44201000 -143.222 -111.934 -92.0078 -393.89 -270.983 22.3197 -82.871 17.1647 -407.53 PRESSAVG: 44201000 28.7971 13.86 7.58285 13.86 6.35177 -7.59635 7.58285 -7.59635 -8.59364 GPRESSAVG: 44201000 29.8265 13.314 8.64962 12.1434 7.36612 -7.99719 8.50775 -7.9673 -8.58591 TIMING: 44201000 CPU: 53341.9, 0.00971604/step Wall: 53341.9, 0.00971604/step, 15.6509 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44201000 1961.0375 10579.7904 6881.8452 86.0635 -81433.6118 613.6526 0.0000 0.0000 24430.5572 -36880.6654 310.4667 -61311.2226 -36709.9550 312.4159 -272.3003 -273.9119 351767.8248 8.8517 9.5356 PRESSURE: 44201500 -259.036 -61.7834 257.431 -61.7834 -383.261 152.96 257.431 152.96 -287.004 GPRESSURE: 44201500 -270.616 -104.513 347.947 5.65938 -337.103 162.58 264.339 55.1436 -367.487 PRESSAVG: 44201500 -39.5481 26.2774 24.7432 26.2774 18.576 -40.8215 24.7432 -40.8215 -14.0001 GPRESSAVG: 44201500 -40.9384 24.1213 25.8726 27.072 17.9094 -41.7436 23.2645 -42.2811 -13.8698 TIMING: 44201500 CPU: 53346.7, 0.00967922/step Wall: 53346.7, 0.00967922/step, 15.5903 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44201500 1875.1892 10408.2872 6897.2236 95.9329 -81245.7681 336.8069 0.0000 0.0000 24466.0687 -37166.2596 310.9180 -61632.3283 -36985.2809 311.0902 -309.7671 -325.0685 349822.0477 -11.6574 -12.2996 PRESSURE: 44202000 766.149 459.681 -61.1395 459.681 -137.001 317.866 -61.1395 317.866 73.5832 GPRESSURE: 44202000 724.56 470.032 -148.211 357.887 -127.024 352.972 -103.536 273.004 156.092 PRESSAVG: 44202000 -35.7852 -4.58585 -12.7295 -4.58585 16.2441 -23.3273 -12.7295 -23.3273 11.4985 GPRESSAVG: 44202000 -34.0189 -3.89622 -15.3614 -1.714 16.7443 -22.7478 -12.5938 -22.3394 11.2709 TIMING: 44202000 CPU: 53351.6, 0.00972342/step Wall: 53351.6, 0.00972342/step, 15.6601 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44202000 1912.5607 10558.2974 6926.0557 79.9270 -81588.2458 681.5554 0.0000 0.0000 24408.9455 -37020.9042 310.1921 -61429.8498 -36839.1211 310.5487 234.2438 251.2095 350571.3884 -2.6809 -2.0012 PRESSURE: 44202500 466.959 -130.892 -264.548 -130.892 432.126 -127.729 -264.548 -127.729 37.5465 GPRESSURE: 44202500 500.506 -331.6 -220.496 -227.624 545.855 -146.721 -219.416 -139.172 -58.6152 PRESSAVG: 44202500 -6.45016 66.873 -30.054 66.873 17.1477 10.3326 -30.054 10.3326 8.37454 GPRESSAVG: 44202500 -4.83103 65.552 -29.6189 67.5255 17.1377 11.4884 -30.2415 10.1282 8.22678 TIMING: 44202500 CPU: 53356.4, 0.00970517/step Wall: 53356.4, 0.00970517/step, 15.6294 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44202500 1866.3781 10349.4394 6935.4210 84.8040 -81608.6021 619.9662 0.0000 0.0000 24353.3679 -37399.2254 309.4858 -61752.5933 -37223.5041 310.9916 312.2107 329.2484 348101.0920 6.3574 6.8445 LDB: ============= START OF LOAD BALANCING ============== 53358.6 LDB: ============== END OF LOAD BALANCING =============== 53358.6 LDB: =============== DONE WITH MIGRATION ================ 53358.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53359 LDB: Largest compute 2504 load 0.043652 is 13.2% of average load 0.329817 LDB: Average compute 0.012501 is 3.8% of average load 0.329817 LDB: TIME 53359 LOAD: AVG 0.329817 MAX 0.356222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53359 LOAD: AVG 0.329817 MAX 0.356222 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53359 LOAD: AVG 0.329817 MAX 0.348671 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53359 LDB: =============== DONE WITH MIGRATION ================ 53359 Info: useSync: 1 useProxySync: 0 PRESSURE: 44203000 -356.729 173.03 -3.06323 173.03 -18.7816 200.296 -3.06323 200.296 -75.1437 GPRESSURE: 44203000 -375.273 4.39998 38.9589 -58.5366 30.9857 91.4142 141.568 88.2926 -46.1233 PRESSAVG: 44203000 46.7315 21.5098 43.733 21.5098 27.0012 -32.2666 43.733 -32.2666 -0.606904 GPRESSAVG: 44203000 46.0062 24.643 44.3543 19.2771 28.9124 -31.3464 42.9334 -32.1815 0.481921 TIMING: 44203000 CPU: 53361.3, 0.00975902/step Wall: 53361.3, 0.00975902/step, 15.7147 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44203000 1889.9861 10364.1713 6905.1798 86.2776 -81155.0083 422.1349 0.0000 0.0000 24396.2188 -37091.0397 310.0303 -61487.2585 -36915.3846 309.2594 -150.2181 -130.1368 349107.0410 24.3753 25.1335 PRESSURE: 44203500 535.578 134.769 193.394 134.769 81.8749 409.552 193.394 409.552 -438.29 GPRESSURE: 44203500 595.241 -0.151126 195.983 36.7819 18.8773 497.402 256.218 151.417 -421.215 PRESSAVG: 44203500 -31.5546 19.5388 25.242 19.5388 26.294 16.0398 25.242 16.0398 -12.4625 GPRESSAVG: 44203500 -32.7783 18.608 25.9907 20.8533 28.3849 14.9176 25.4476 17.335 -11.8709 TIMING: 44203500 CPU: 53366.1, 0.00970101/step Wall: 53366.1, 0.00970101/step, 15.62 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44203500 2010.0541 10351.7587 6867.7810 94.0166 -81629.8864 710.0191 0.0000 0.0000 24445.9282 -37150.3287 310.6620 -61596.2569 -36970.9463 311.3454 59.7209 64.3011 350266.4904 -5.9077 -5.4214 PRESSURE: 44204000 -217.557 86.5558 -99.3949 86.5558 -400.26 -6.70839 -99.3949 -6.70839 -432.869 GPRESSURE: 44204000 -312.048 55.3586 -119.234 47.3419 -310.44 8.38248 -74.3186 -31.678 -384.646 PRESSAVG: 44204000 -47.0025 0.334387 14.6871 0.334387 46.6195 14.4754 14.6871 14.4754 18.3559 GPRESSAVG: 44204000 -44.347 2.43076 12.3014 0.924548 46.2861 14.8879 17.1017 13.8856 18.0552 TIMING: 44204000 CPU: 53371, 0.00974571/step Wall: 53371, 0.00974571/step, 15.6906 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44204000 1887.7623 10501.9475 6912.6606 81.2480 -81205.4223 489.9938 0.0000 0.0000 24411.9079 -36919.9022 310.2297 -61331.8101 -36742.3810 310.7115 -350.2285 -335.7114 349975.9173 5.9910 6.6648 LDB: ============= START OF LOAD BALANCING ============== 53374.2 LDB: ============== END OF LOAD BALANCING =============== 53374.2 LDB: =============== DONE WITH MIGRATION ================ 53374.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53374.6 LDB: Largest compute 100 load 0.042515 is 12.9% of average load 0.329940 LDB: Average compute 0.012471 is 3.8% of average load 0.329940 LDB: TIME 53374.6 LOAD: AVG 0.32994 MAX 0.351314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53374.6 LOAD: AVG 0.32994 MAX 0.351314 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53374.6 LOAD: AVG 0.32994 MAX 0.348301 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53374.6 LDB: =============== DONE WITH MIGRATION ================ 53374.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44204500 -141.574 -5.17307 -191.398 -5.17307 555.874 -63.1321 -191.398 -63.1321 163.346 GPRESSURE: 44204500 -80.1639 67.6099 -29.8334 -33.2435 550.581 -70.5034 -136.86 150.467 162.73 PRESSAVG: 44204500 -109.722 56.6117 32.105 56.6117 111.415 -60.1621 32.105 -60.1621 13.445 GPRESSAVG: 44204500 -109.674 55.8387 33.8172 57.1376 113.464 -57.6084 32.042 -61.1665 13.1559 TIMING: 44204500 CPU: 53375.9, 0.00972543/step Wall: 53375.9, 0.00972543/step, 15.6566 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44204500 1927.8208 10388.0866 6882.6286 85.4822 -81508.1164 808.4890 0.0000 0.0000 24752.8103 -36662.7988 314.5619 -61415.6092 -36484.4584 311.2262 192.5486 211.0488 349482.5262 5.0460 5.6488 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 336.486 -63.7164 201.26 -63.7164 270.139 -276.619 201.26 -276.619 361.594 GPRESSURE: 44205000 425.794 -66.3335 307.801 -131.801 283.933 -211.353 73.1487 -166.102 351.235 PRESSAVG: 44205000 -22.8173 20.2136 33.5212 20.2136 49.418 -16.858 33.5212 -16.858 5.82128 GPRESSAVG: 44205000 -23.4739 20.556 35.1837 19.1899 52.0025 -16.0188 30.0183 -13.8224 6.30491 TIMING: 44205000 CPU: 53380.7, 0.00972064/step Wall: 53380.7, 0.00972064/step, 15.6475 hours remaining, 3945.199219 MB of memory 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 1887.7943 10341.6922 6889.3941 88.4439 -81448.6236 820.7159 0.0000 0.0000 24282.2500 -37138.3333 308.5820 -61420.5833 -36957.4060 310.6129 322.7397 353.6542 350335.7035 10.8073 11.6112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44205000 PRESSURE: 44205500 729.959 47.4962 -128.381 47.4962 226.863 298.828 -128.381 298.828 -153.299 GPRESSURE: 44205500 731.413 74.696 21.9898 -127.358 193.534 322.458 -281.12 263.751 -70.715 PRESSAVG: 44205500 -80.0113 36.9355 -61.8083 36.9355 108.056 20.1117 -61.8083 20.1117 -3.00301 GPRESSAVG: 44205500 -79.6122 37.2143 -61.7056 38.2963 107.378 21.3467 -61.634 19.9268 -1.86436 TIMING: 44205500 CPU: 53385.6, 0.00971227/step Wall: 53385.6, 0.00971227/step, 15.6327 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44205500 1864.4379 10405.9724 6930.9676 90.6047 -81784.1843 772.7700 0.0000 0.0000 24622.6671 -37096.7647 312.9081 -61719.4318 -36928.3638 310.2707 267.8411 284.7441 349243.6103 8.3474 8.6339 LDB: ============= START OF LOAD BALANCING ============== 53389.7 LDB: ============== END OF LOAD BALANCING =============== 53389.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53389.7 LDB: ============= START OF LOAD BALANCING ============== 53390.1 LDB: Largest compute 100 load 0.042825 is 12.9% of average load 0.331407 LDB: Average compute 0.012489 is 3.8% of average load 0.331407 LDB: TIME 53390.1 LOAD: AVG 0.331407 MAX 0.357722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53390.1 LOAD: AVG 0.331407 MAX 0.357722 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53390.1 LOAD: AVG 0.331407 MAX 0.350289 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53390.1 LDB: =============== DONE WITH MIGRATION ================ 53390.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44206000 -3.90075 297.016 -40.5136 297.016 -101.543 -141.412 -40.5136 -141.412 274.472 GPRESSURE: 44206000 246.329 239.773 37.8828 511.003 -203.429 -307.246 -92.7685 -82.8107 243.723 PRESSAVG: 44206000 -61.128 42.3023 -61.1037 42.3023 73.2103 -0.37964 -61.1037 -0.37964 -3.63408 GPRESSAVG: 44206000 -59.7552 42.1313 -62.635 41.2563 71.8302 -1.78045 -59.8808 -1.16858 -4.16773 TIMING: 44206000 CPU: 53390.5, 0.00973844/step Wall: 53390.5, 0.00973844/step, 15.6735 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44206000 1867.5908 10336.4135 6892.6993 91.8796 -81530.7864 653.6640 0.0000 0.0000 24470.7991 -37217.7401 310.9781 -61688.5391 -37043.1141 310.2112 56.3428 95.5407 349900.4699 2.8161 2.6358 PRESSURE: 44206500 -385.426 -128.396 -116.88 -128.396 -464.587 -1.35827 -116.88 -1.35827 -345.775 GPRESSURE: 44206500 -337.098 -274.995 -109.867 -135.45 -401.452 51.7915 -282.95 8.29848 -436.749 PRESSAVG: 44206500 -69.4321 58.9907 -31.1849 58.9907 55.9196 34.811 -31.1849 34.811 -1.5258 GPRESSAVG: 44206500 -71.2985 59.2128 -32.4794 58.7453 56.8716 35.0397 -32.2847 34.2303 -1.05859 TIMING: 44206500 CPU: 53395.3, 0.00966141/step Wall: 53395.3, 0.00966141/step, 15.5482 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44206500 1876.3835 10446.5381 6866.0295 96.0754 -81056.1774 392.9766 0.0000 0.0000 24425.4987 -36952.6756 310.4024 -61378.1743 -36778.1089 310.3121 -398.5961 -391.7663 351462.7950 -5.0128 -5.1618 PRESSURE: 44207000 -189.494 -58.0947 38.6709 -58.0947 226.707 -63.6677 38.6709 -63.6677 40.2524 GPRESSURE: 44207000 -0.103718 -50.8404 14.2233 99.9544 230.539 88.7908 249.728 -122.366 -91.4637 PRESSAVG: 44207000 -13.9903 23.9269 -6.68153 23.9269 14.8184 32.519 -6.68153 32.519 -1.92364 GPRESSAVG: 44207000 -13.7519 25.3548 -7.37272 24.9509 14.6028 32.6744 -6.21615 34.5294 -3.51133 TIMING: 44207000 CPU: 53400.1, 0.00967664/step Wall: 53400.1, 0.00967663/step, 15.5713 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44207000 1881.4364 10582.6688 6909.0959 98.5222 -81668.6739 753.6274 0.0000 0.0000 24396.7437 -37046.5796 310.0370 -61443.3233 -36871.9792 311.1382 25.8218 46.3238 349087.0335 -0.3652 -0.8868 LDB: ============= START OF LOAD BALANCING ============== 53405.2 LDB: ============== END OF LOAD BALANCING =============== 53405.2 LDB: =============== DONE WITH MIGRATION ================ 53405.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53405.6 LDB: Largest compute 2515 load 0.043011 is 13.0% of average load 0.330037 LDB: Average compute 0.012473 is 3.8% of average load 0.330037 LDB: TIME 53405.6 LOAD: AVG 0.330037 MAX 0.348165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53405.6 LOAD: AVG 0.330037 MAX 0.348165 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53405.6 LOAD: AVG 0.330037 MAX 0.348165 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53405.6 LDB: =============== DONE WITH MIGRATION ================ 53405.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44207500 -228.996 64.0569 -242.465 64.0569 -10.0886 -93.876 -242.465 -93.876 131.052 GPRESSURE: 44207500 -146.714 27.3956 -100.063 -51.5719 -37.1184 58.4227 -345.905 -200.603 124.845 PRESSAVG: 44207500 37.0432 23.5466 55.4045 23.5466 -4.68974 15.3476 55.4045 15.3476 34.8505 GPRESSAVG: 44207500 38.77 24.6497 54.8554 24.4895 -4.27285 14.6244 55.926 13.6834 35.5454 TIMING: 44207500 CPU: 53405, 0.00967727/step Wall: 53405, 0.00967727/step, 15.571 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44207500 1935.7096 10429.7299 6901.0099 91.6071 -81551.3361 618.7484 0.0000 0.0000 24530.8713 -37043.6600 311.7415 -61574.5313 -36868.9337 310.5411 -36.0107 -19.6622 349929.6868 22.4013 23.3475 PRESSURE: 44208000 546.617 386.563 29.7794 386.563 47.0796 121.304 29.7794 121.304 933.363 GPRESSURE: 44208000 542.271 284.247 7.0609 267.268 180.985 136.794 -15.2546 -57.7745 872.217 PRESSAVG: 44208000 -18.4879 52.2026 20.1204 52.2026 -14.6944 2.05569 20.1204 2.05569 -18.4788 GPRESSAVG: 44208000 -19.0933 52.4923 21.0545 51.4334 -14.5399 1.11386 20.6525 2.12287 -18.8818 TIMING: 44208000 CPU: 53409.8, 0.00966497/step Wall: 53409.8, 0.00966497/step, 15.5499 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44208000 1895.2997 10511.5244 6934.0678 92.0670 -81762.2974 821.7175 0.0000 0.0000 24475.3454 -37032.2756 311.0359 -61507.6210 -36851.2662 310.7962 509.0197 531.8242 349272.4094 -17.2204 -17.5050 PRESSURE: 44208500 -65.2164 40.4611 26.5699 40.4611 -460.523 48.4334 26.5699 48.4334 -425.407 GPRESSURE: 44208500 -171.084 -66.3038 58.5794 62.2066 -292.976 237.576 21.1712 -21.9638 -476.519 PRESSAVG: 44208500 17.5533 55.913 57.1669 55.913 47.1193 2.30399 57.1669 2.30399 7.64878 GPRESSAVG: 44208500 18.9982 57.6242 57.8774 56.2298 46.1526 1.0727 58.7853 4.03633 6.60442 TIMING: 44208500 CPU: 53414.7, 0.0097042/step Wall: 53414.7, 0.0097042/step, 15.6116 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44208500 1919.2254 10428.4021 6900.0210 82.0843 -81490.4851 519.6374 0.0000 0.0000 24353.0775 -37288.0375 309.4821 -61641.1150 -37113.2558 309.8611 -317.0487 -313.5265 349509.2562 24.1071 23.9184 LDB: ============= START OF LOAD BALANCING ============== 53420.7 LDB: ============== END OF LOAD BALANCING =============== 53420.7 LDB: =============== DONE WITH MIGRATION ================ 53420.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53421.1 LDB: Largest compute 100 load 0.042665 is 13.0% of average load 0.328674 LDB: Average compute 0.012460 is 3.8% of average load 0.328674 LDB: TIME 53421.1 LOAD: AVG 0.328674 MAX 0.351509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53421.1 LOAD: AVG 0.328674 MAX 0.351509 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53421.1 LOAD: AVG 0.328674 MAX 0.348216 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53421.1 LDB: =============== DONE WITH MIGRATION ================ 53421.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44209000 98.6901 122.665 296.019 122.665 -164.185 188.587 296.019 188.587 57.2084 GPRESSURE: 44209000 74.9217 124.725 167.548 -30.2543 -182.583 215.676 332.762 158.013 114.306 PRESSAVG: 44209000 -44.2624 45.1138 -4.73737 45.1138 11.8442 14.8382 -4.73737 14.8382 -28.5757 GPRESSAVG: 44209000 -44.3547 45.9338 -5.29903 42.4777 12.4535 14.013 -3.26695 13.4333 -30.0958 TIMING: 44209000 CPU: 53419.5, 0.0096793/step Wall: 53419.5, 0.0096793/step, 15.5702 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44209000 1896.5865 10358.4414 6902.0368 79.0809 -81514.2693 681.8187 0.0000 0.0000 24324.4767 -37271.8283 309.1186 -61596.3050 -37095.3237 310.6309 -2.7621 2.2149 349953.9976 -20.3313 -20.6657 PRESSURE: 44209500 -147.9 356.563 -271.803 356.563 -38.3171 -199.65 -271.803 -199.65 51.2983 GPRESSURE: 44209500 -134.464 369.257 -94.6897 204.817 -36.4949 -165.295 -147.668 -169.853 80.2532 PRESSAVG: 44209500 -19.1197 34.7535 -3.31148 34.7535 16.76 -72.973 -3.31148 -72.973 48.9151 GPRESSAVG: 44209500 -20.2801 34.9737 -2.05024 35.496 16.9888 -71.384 -3.92168 -74.4516 51.0566 TIMING: 44209500 CPU: 53424.3, 0.00962773/step Wall: 53424.3, 0.00962774/step, 15.4859 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44209500 1939.1327 10340.1187 6971.3794 102.0446 -81570.5822 471.6241 0.0000 0.0000 24546.0827 -37200.1999 311.9348 -61746.2826 -37020.4069 310.4570 -44.9731 -30.2353 348968.1177 15.5184 15.9218 PRESSURE: 44210000 -96.0546 109.909 -142.447 109.909 434.172 71.7871 -142.447 71.7871 840.77 GPRESSURE: 44210000 -119.7 102.063 7.76596 164.771 540.501 76.4066 -9.82747 25.3273 827.742 PRESSAVG: 44210000 -31.6167 27.171 -25.2271 27.171 -1.4414 -19.4564 -25.2271 -19.4564 26.5777 GPRESSAVG: 44210000 -32.017 25.372 -24.7522 26.5784 0.0543557 -21.6344 -24.4322 -20.9829 24.14 TIMING: 44210000 CPU: 53429.1, 0.00960875/step Wall: 53429.1, 0.00960875/step, 15.4541 hours remaining, 3945.199219 MB of memory 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 1888.4221 10374.5970 6882.4674 95.3756 -81582.4648 794.2624 0.0000 0.0000 24351.1297 -37196.2107 309.4573 -61547.3404 -37015.8686 310.5002 392.9623 416.1807 349536.4876 -2.1601 -2.6076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44210000 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: 44210500 -198.704 -67.9273 -46.0452 -67.9273 515.438 234.643 -46.0452 234.643 54.9848 GPRESSURE: 44210500 -110.618 91.8388 6.54762 -102.156 502.904 159.132 -56.5374 216.391 18.622 PRESSAVG: 44210500 -83.5086 21.3345 -6.47634 21.3345 86.0129 -18.1692 -6.47634 -18.1692 13.2006 GPRESSAVG: 44210500 -82.0366 19.9874 -7.469 20.1661 84.7851 -17.8011 -5.85857 -18.7904 14.8961 TIMING: 44210500 CPU: 53433.9, 0.00964784/step Wall: 53433.9, 0.00964784/step, 15.5156 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44210500 1909.3141 10433.3753 6902.7551 89.5106 -81634.2260 743.0157 0.0000 0.0000 24465.5553 -37090.6999 310.9115 -61556.2552 -36907.7725 310.3389 123.9062 136.9692 349337.5153 5.2350 5.8815 LDB: ============= START OF LOAD BALANCING ============== 53436.1 LDB: ============== END OF LOAD BALANCING =============== 53436.1 LDB: =============== DONE WITH MIGRATION ================ 53436.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53436.5 LDB: Largest compute 2527 load 0.040913 is 12.4% of average load 0.330342 LDB: Average compute 0.012511 is 3.8% of average load 0.330342 LDB: TIME 53436.5 LOAD: AVG 0.330342 MAX 0.354394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53436.5 LOAD: AVG 0.330342 MAX 0.354394 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53436.5 LOAD: AVG 0.330342 MAX 0.34978 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53436.5 LDB: =============== DONE WITH MIGRATION ================ 53436.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44211000 378.406 137.742 199.565 137.742 -79.1302 34.9408 199.565 34.9408 -471.18 GPRESSURE: 44211000 237.339 -81.3064 206.91 251.802 118.508 37.8457 -80.0148 125.349 -370.431 PRESSAVG: 44211000 -22.3383 -33.0898 -18.629 -33.0898 -18.4916 47.6546 -18.629 47.6546 17.9845 GPRESSAVG: 44211000 -21.9147 -33.7682 -19.7089 -32.7045 -19.8356 48.1878 -18.7969 48.437 20.0405 TIMING: 44211000 CPU: 53438.8, 0.0097088/step Wall: 53438.8, 0.0097088/step, 15.6123 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44211000 1942.5577 10518.0260 6917.7558 94.1907 -81745.7485 741.7894 0.0000 0.0000 24531.8776 -36999.5511 311.7543 -61531.4288 -36827.2868 310.6725 -57.3013 -4.8615 349595.9461 -7.6151 -7.2366 PRESSURE: 44211500 -705.735 104.932 149.536 104.932 -147.966 9.65787 149.536 9.65787 54.3265 GPRESSURE: 44211500 -533.379 173.249 173.713 135.499 -170.769 24.0398 262.056 -148.239 34.4282 PRESSAVG: 44211500 -35.9524 2.67667 -13.8701 2.67667 -7.50632 -30.1764 -13.8701 -30.1764 -11.5345 GPRESSAVG: 44211500 -35.6278 2.27363 -13.3387 3.98132 -5.83375 -28.5176 -15.0758 -32.6614 -11.3427 TIMING: 44211500 CPU: 53443.7, 0.00972664/step Wall: 53443.7, 0.00972664/step, 15.6396 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44211500 1896.7994 10451.6829 6942.5275 93.4213 -81603.1899 610.4057 0.0000 0.0000 24427.9474 -37180.4059 310.4335 -61608.3533 -36995.9233 309.4294 -266.4583 -223.2399 349759.4201 -18.3311 -17.6014 PRESSURE: 44212000 -245.302 -170.525 -34.848 -170.525 315.106 -146.694 -34.848 -146.694 226.997 GPRESSURE: 44212000 -208.064 -54.2702 -66.8274 -112.386 312.748 -305.897 53.717 -153.076 216.461 PRESSAVG: 44212000 -36.2138 -34.0557 -0.0647638 -34.0557 -10.9983 -61.8788 -0.0647639 -61.8788 0.134864 GPRESSAVG: 44212000 -36.2816 -29.7928 -0.435618 -34.0482 -11.7157 -63.5119 -0.195922 -60.8905 0.435516 TIMING: 44212000 CPU: 53448.5, 0.00973854/step Wall: 53448.5, 0.00973854/step, 15.6574 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44212000 1899.0399 10497.6128 6919.0720 86.3476 -81509.7607 710.4819 0.0000 0.0000 24423.4733 -36973.7332 310.3767 -61397.2065 -36794.1078 310.5226 98.9339 107.0483 350568.4093 -15.6924 -15.8540 LDB: ============= START OF LOAD BALANCING ============== 53451.7 LDB: ============== END OF LOAD BALANCING =============== 53451.7 LDB: =============== DONE WITH MIGRATION ================ 53451.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53452.1 LDB: Largest compute 95 load 0.041794 is 12.7% of average load 0.329003 LDB: Average compute 0.012445 is 3.8% of average load 0.329003 LDB: TIME 53452.1 LOAD: AVG 0.329003 MAX 0.353725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53452.1 LOAD: AVG 0.329003 MAX 0.353725 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53452.1 LOAD: AVG 0.329003 MAX 0.348345 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53452.1 LDB: =============== DONE WITH MIGRATION ================ 53452.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44212500 -65.7005 18.9066 -6.34018 18.9066 -146.591 309.351 -6.34018 309.351 -658.747 GPRESSURE: 44212500 -208.592 -78.2435 -2.82386 88.7337 -148.333 341.295 -54.4512 206.479 -464.529 PRESSAVG: 44212500 -73.4735 24.7574 40.5832 24.7574 68.3999 -36.126 40.5832 -36.126 -4.28625 GPRESSAVG: 44212500 -74.0187 24.4627 40.5906 24.1746 68.9049 -37.2982 41.4016 -36.4056 -3.82728 TIMING: 44212500 CPU: 53453.4, 0.00969731/step Wall: 53453.4, 0.0096973/step, 15.5898 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44212500 1897.8385 10319.0423 6936.0632 93.2956 -81273.9952 550.9739 0.0000 0.0000 24585.8163 -36890.9654 312.4398 -61476.7817 -36706.9558 310.1886 -290.3462 -273.8181 351404.4110 -3.1200 -2.9804 PRESSURE: 44213000 64.2723 -25.0916 83.692 -25.0916 -389.051 -289.892 83.692 -289.892 -247.199 GPRESSURE: 44213000 82.9513 -24.8775 35.367 13.3843 -468.465 -154.473 132.757 -118.995 -133.771 PRESSAVG: 44213000 -1.14837 -43.1582 -4.45378 -43.1582 22.1092 -30.3964 -4.45378 -30.3964 1.59963 GPRESSAVG: 44213000 0.815598 -40.4481 -5.91118 -43.3583 23.0251 -30.369 -5.56157 -32.4212 1.89385 TIMING: 44213000 CPU: 53458.2, 0.00963359/step Wall: 53458.2, 0.0096336/step, 15.486 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44213000 1886.2184 10420.7757 6903.8153 92.1586 -81435.1379 464.8576 0.0000 0.0000 24530.8511 -37136.4613 311.7412 -61667.3123 -36952.4004 310.5172 -190.6593 -173.0950 351088.2078 7.5201 8.5782 PRESSURE: 44213500 77.2866 42.9503 -332.159 42.9503 -254.886 17.4196 -332.159 17.4196 -1.92347 GPRESSURE: 44213500 85.4145 83.2858 -387.942 91.2236 -97.8384 6.68023 -183.29 -11.2055 -84.1506 PRESSAVG: 44213500 -2.41098 0.566349 8.89584 0.566349 23.1723 8.1039 8.89584 8.1039 5.20618 GPRESSAVG: 44213500 -3.33135 -0.223528 10.0829 -0.611875 23.508 6.21453 9.88323 8.89832 4.58031 TIMING: 44213500 CPU: 53463, 0.00967312/step Wall: 53463, 0.00967312/step, 15.5482 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44213500 1946.6955 10535.9737 6892.4840 88.9056 -81815.8905 831.0105 0.0000 0.0000 24290.1776 -37230.6437 308.6827 -61520.8213 -37060.1655 310.2909 -59.8408 -32.1915 351986.8269 8.6558 8.2523 LDB: ============= START OF LOAD BALANCING ============== 53467.2 LDB: ============== END OF LOAD BALANCING =============== 53467.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53467.2 LDB: ============= START OF LOAD BALANCING ============== 53467.5 LDB: Largest compute 100 load 0.040794 is 12.4% of average load 0.328750 LDB: Average compute 0.012438 is 3.8% of average load 0.328750 LDB: TIME 53467.5 LOAD: AVG 0.32875 MAX 0.34857 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53467.5 LOAD: AVG 0.32875 MAX 0.34857 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53467.5 LOAD: AVG 0.32875 MAX 0.348012 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53467.6 LDB: =============== DONE WITH MIGRATION ================ 53467.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44214000 423.99 -70.5733 264.353 -70.5733 -85.9948 -134.061 264.353 -134.061 -578.212 GPRESSURE: 44214000 394.467 -19.0596 157.309 36.4389 32.6218 -138.468 115.4 -140.016 -533.835 PRESSAVG: 44214000 -6.20421 -17.5983 47.0759 -17.5983 -9.51541 2.93873 47.0759 2.93873 -6.63977 GPRESSAVG: 44214000 -5.42131 -20.8576 47.123 -17.1497 -10.3266 2.90743 46.52 3.51411 -5.52936 TIMING: 44214000 CPU: 53467.9, 0.00973959/step Wall: 53467.9, 0.00973959/step, 15.6537 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44214000 1933.3005 10474.0426 6949.5368 94.0859 -81569.6531 563.2846 0.0000 0.0000 24441.8176 -37113.5851 310.6098 -61555.4027 -36943.0284 309.8198 -80.0720 -35.5820 351039.7237 -7.4531 -7.0924 PRESSURE: 44214500 344.396 -22.6662 -113.738 -22.6662 9.99782 -139.895 -113.738 -139.895 -293.689 GPRESSURE: 44214500 273.971 10.8598 -46.4464 -246.913 106.237 -181.07 -134.784 -149.501 -296.348 PRESSAVG: 44214500 -20.8225 -7.87959 6.57223 -7.87959 -18.531 -67.6514 6.57223 -67.6514 6.90633 GPRESSAVG: 44214500 -20.1802 -7.95926 6.04349 -7.51967 -19.1098 -67.4814 7.71224 -66.6843 7.856 TIMING: 44214500 CPU: 53472.8, 0.00972386/step Wall: 53472.8, 0.00972386/step, 15.6271 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44214500 1938.2599 10532.2445 6945.1798 86.5791 -81733.2274 714.7858 0.0000 0.0000 24426.8804 -37089.2979 310.4200 -61516.1783 -36913.9939 309.9842 20.2349 27.9531 350805.9403 -10.8157 -10.4780 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 -88.6461 -95.4733 165.214 -95.4733 35.0527 -55.6851 165.214 -55.6851 -34.8712 GPRESSURE: 44215000 -78.5495 -244.98 259.306 -83.1239 0.550233 -125.619 70.4032 76.511 -25.8902 PRESSAVG: 44215000 30.7037 -31.0703 24.4922 -31.0703 -32.3147 -0.343544 24.4922 -0.343544 -17.6685 GPRESSAVG: 44215000 31.0116 -31.8981 24.543 -28.4708 -31.9585 -1.12127 23.163 0.354921 -17.5706 TIMING: 44215000 CPU: 53477.6, 0.00974416/step Wall: 53477.6, 0.00974416/step, 15.6583 hours remaining, 3945.199219 MB of memory 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 1944.5583 10410.4651 6876.7951 82.1498 -81694.5296 723.2856 0.0000 0.0000 24263.0864 -37394.1895 308.3385 -61657.2759 -37218.7282 309.1462 -29.4882 -34.6298 351312.5712 -6.4265 -6.1725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44215000 LDB: ============= START OF LOAD BALANCING ============== 53482.7 LDB: ============== END OF LOAD BALANCING =============== 53482.7 LDB: =============== DONE WITH MIGRATION ================ 53482.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53483.1 LDB: Largest compute 95 load 0.041636 is 12.6% of average load 0.329295 LDB: Average compute 0.012464 is 3.8% of average load 0.329295 LDB: TIME 53483.1 LOAD: AVG 0.329295 MAX 0.351596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53483.1 LOAD: AVG 0.329295 MAX 0.351596 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53483.1 LOAD: AVG 0.329295 MAX 0.348482 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53483.1 LDB: =============== DONE WITH MIGRATION ================ 53483.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44215500 389.972 -266.597 85.9457 -266.597 -180.585 167.827 85.9457 167.827 -271.603 GPRESSURE: 44215500 402.607 -303.055 -66.544 -342.209 -127.229 64.4243 -43.7257 167.624 -287.83 PRESSAVG: 44215500 -6.56512 -18.4979 69.4058 -18.4979 -47.9424 81.6402 69.4058 81.6402 12.9589 GPRESSAVG: 44215500 -3.99361 -18.0674 68.1312 -18.8513 -46.008 81.0309 69.968 81.4757 11.9575 TIMING: 44215500 CPU: 53482.5, 0.00973628/step Wall: 53482.5, 0.00973628/step, 15.6443 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44215500 1883.5751 10545.3909 6886.8503 89.0131 -81336.0227 513.9942 0.0000 0.0000 24339.1565 -37078.0426 309.3052 -61417.1991 -36907.3236 309.0809 -20.7386 -4.1505 350533.4847 -13.8496 -12.6814 PRESSURE: 44216000 70.0462 403.958 -78.1149 403.958 -135.054 -64.5929 -78.1149 -64.5929 -212.367 GPRESSURE: 44216000 -57.1701 414.4 -54.0805 309.763 68.3551 -36.5017 -130.042 29.7026 -223.828 PRESSAVG: 44216000 53.2835 -16.7571 2.41793 -16.7571 4.06106 -26.7812 2.41793 -26.7812 0.632299 GPRESSAVG: 44216000 52.3607 -18.24 2.28206 -19.6328 3.65934 -25.5926 2.41089 -26.8545 0.0537878 TIMING: 44216000 CPU: 53487.4, 0.00971522/step Wall: 53487.4, 0.00971522/step, 15.6091 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44216000 1891.9132 10525.1510 6926.9892 88.4665 -81316.1739 475.4999 0.0000 0.0000 24409.7117 -36998.4424 310.2018 -61408.1541 -36823.1007 309.6924 -92.4584 -70.8810 350192.0364 19.3256 18.6913 PRESSURE: 44216500 755.384 177.086 -738.155 177.086 271.842 -58.0528 -738.155 -58.0528 390.819 GPRESSURE: 44216500 862.136 46.369 -598.158 172.378 191.691 101.343 -582.112 -208.072 352.35 PRESSAVG: 44216500 35.7307 9.77341 28.552 9.77341 -18.9248 9.77485 28.552 9.77485 -12.4004 GPRESSAVG: 44216500 37.3494 11.612 28.8271 12.3259 -17.5855 10.0335 28.1808 9.43571 -13.8291 TIMING: 44216500 CPU: 53492.2, 0.00970487/step Wall: 53492.2, 0.00970487/step, 15.5911 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44216500 1892.3299 10403.6427 6888.2505 100.9489 -81623.2091 841.1641 0.0000 0.0000 24395.7247 -37101.1483 310.0240 -61496.8730 -36927.6479 309.3729 472.6816 468.7256 349419.9101 1.4685 1.9783 LDB: ============= START OF LOAD BALANCING ============== 53498.2 LDB: ============== END OF LOAD BALANCING =============== 53498.2 LDB: =============== DONE WITH MIGRATION ================ 53498.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53498.6 LDB: Largest compute 107 load 0.040195 is 12.2% of average load 0.328483 LDB: Average compute 0.012447 is 3.8% of average load 0.328483 LDB: TIME 53498.6 LOAD: AVG 0.328483 MAX 0.348998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53498.6 LOAD: AVG 0.328483 MAX 0.348998 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53498.6 LOAD: AVG 0.328483 MAX 0.346299 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53498.6 LDB: =============== DONE WITH MIGRATION ================ 53498.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44217000 -87.2171 352.81 -301.678 352.81 161.239 161.084 -301.678 161.084 221.619 GPRESSURE: 44217000 -140.757 179.571 -420.681 309.474 184.801 192.17 -144.207 167.151 288.882 PRESSAVG: 44217000 62.808 -31.1232 14.3827 -31.1232 17.7219 43.6852 14.3827 43.6852 1.62219 GPRESSAVG: 44217000 62.8386 -32.5456 15.6894 -30.6778 18.8446 44.7836 15.9393 44.7778 3.91772 TIMING: 44217000 CPU: 53497, 0.0096793/step Wall: 53497, 0.0096793/step, 15.5487 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44217000 1857.2069 10505.6244 6867.4176 81.6942 -81439.9197 704.8125 0.0000 0.0000 24495.2685 -36927.8958 311.2891 -61423.1642 -36755.3505 309.7697 98.5470 110.9756 350718.2124 27.3840 28.5336 PRESSURE: 44217500 -112.245 -145.203 44.6301 -145.203 -202.84 333.297 44.6301 333.297 -44.8189 GPRESSURE: 44217500 -2.49166 -187.976 74.471 -393.604 -371.786 404.279 213.352 97.9778 72.756 PRESSAVG: 44217500 35.1671 10.9998 -7.4969 10.9998 -20.589 64.8095 -7.4969 64.8095 -23.9269 GPRESSAVG: 44217500 34.6841 10.5178 -8.10927 10.4789 -21.1314 66.9023 -7.57724 64.3388 -21.4872 TIMING: 44217500 CPU: 53501.9, 0.00966017/step Wall: 53501.9, 0.00966017/step, 15.5167 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44217500 1959.5147 10331.5897 6933.1710 94.8263 -81534.1499 663.2004 0.0000 0.0000 24289.3417 -37262.5060 308.6721 -61551.8478 -37085.0018 309.4863 -119.9679 -100.5071 351912.2519 -3.1163 -2.6448 PRESSURE: 44218000 51.5501 331.428 -100.606 331.428 -323.843 -4.35052 -100.606 -4.35052 -115.594 GPRESSURE: 44218000 20.6652 302.311 -216.071 258.891 -416.285 35.514 -64.6284 51.8868 28.8661 PRESSAVG: 44218000 65.3147 24.4735 70.8571 24.4735 -53.6008 -5.54109 70.8571 -5.54109 -40.2387 GPRESSAVG: 44218000 65.8986 24.1893 70.6171 23.1906 -53.7799 -6.60277 70.8215 -7.35832 -40.0265 TIMING: 44218000 CPU: 53506.7, 0.00973447/step Wall: 53506.7, 0.00973447/step, 15.6346 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44218000 1967.6667 10507.3516 6896.8715 85.0098 -81535.4066 720.1699 0.0000 0.0000 24348.4955 -37009.8416 309.4238 -61358.3371 -36835.5909 309.6048 -129.2958 -122.2512 350134.3343 -9.5083 -9.3026 PRESSURE: 44218500 -87.2118 -189.312 -124.693 -189.312 -127.06 124.974 -124.693 124.974 503.277 GPRESSURE: 44218500 -62.1224 -163.039 -331.028 -242.297 -99.2089 9.98089 -243.089 -101.015 459.304 PRESSAVG: 44218500 -8.72919 -13.7755 42.6773 -13.7755 12.9012 54.8561 42.6773 54.8561 -22.0026 GPRESSAVG: 44218500 -9.23245 -14.4081 42.5843 -12.8578 13.1609 54.2844 43.1246 53.6576 -22.3972 TIMING: 44218500 CPU: 53511.6, 0.00965745/step Wall: 53511.6, 0.00965745/step, 15.5096 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44218500 1901.3696 10460.5443 6937.6779 101.6147 -81547.3679 763.1935 0.0000 0.0000 24174.4612 -37208.5068 307.2122 -61382.9680 -37029.3057 309.5586 96.3352 99.3243 350518.9839 -5.9435 -6.1562 LDB: ============= START OF LOAD BALANCING ============== 53513.8 LDB: ============== END OF LOAD BALANCING =============== 53513.8 LDB: =============== DONE WITH MIGRATION ================ 53513.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53514.1 LDB: Largest compute 77 load 0.039758 is 12.1% of average load 0.329728 LDB: Average compute 0.012468 is 3.8% of average load 0.329728 LDB: TIME 53514.2 LOAD: AVG 0.329728 MAX 0.351493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53514.2 LOAD: AVG 0.329728 MAX 0.351493 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53514.2 LOAD: AVG 0.329728 MAX 0.346527 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53514.2 LDB: =============== DONE WITH MIGRATION ================ 53514.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44219000 138.438 287.394 -83.114 287.394 -157.236 171.33 -83.114 171.33 -459.825 GPRESSURE: 44219000 152.721 310.715 -129.497 309.261 -131.674 159.35 84.4305 197.817 -367.909 PRESSAVG: 44219000 60.8329 12.8844 -10.4032 12.8844 -91.6306 -17.7142 -10.4032 -17.7142 -1.60367 GPRESSAVG: 44219000 60.7066 11.9688 -9.86719 14.2213 -91.5979 -17.258 -12.7639 -17.7956 -1.17961 TIMING: 44219000 CPU: 53516.4, 0.00967228/step Wall: 53516.4, 0.00967228/step, 15.5321 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44219000 1925.0677 10438.8997 6917.6036 89.1403 -81626.0003 582.5267 0.0000 0.0000 24415.1382 -37257.6240 310.2708 -61672.7623 -37077.4414 308.7496 -159.5411 -115.6205 350492.3525 -10.8005 -10.6903 PRESSURE: 44219500 137.445 -167.051 166.466 -167.051 97.9798 137.584 166.466 137.584 -298.763 GPRESSURE: 44219500 85.9707 35.5272 143.67 28.4784 203.264 403.481 121.252 131.122 -282.901 PRESSAVG: 44219500 5.69904 14.6004 37.4206 14.6004 12.8562 13.0473 37.4206 13.0473 -6.16382 GPRESSAVG: 44219500 7.98894 14.385 37.5364 13.0353 11.3641 12.8358 37.7562 13.5909 -5.42467 TIMING: 44219500 CPU: 53521.2, 0.00964516/step Wall: 53521.2, 0.00964516/step, 15.4872 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44219500 1975.1876 10496.0503 6904.4929 81.7249 -81575.6221 600.2814 0.0000 0.0000 24506.6880 -37011.1970 311.4342 -61517.8850 -36838.5510 309.6400 -21.1129 2.1112 348909.2977 4.1305 4.6428 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 261.758 -267.888 281.484 -267.888 431.679 -42.4522 281.484 -42.4522 -31.0097 GPRESSURE: 44220000 140.863 -215.829 252.947 -176.007 606.152 39.4956 329.886 -91.4385 -22.3527 PRESSAVG: 44220000 -17.8266 32.2731 52.6754 32.2731 29.9436 5.67049 52.6754 5.67049 -12.6678 GPRESSAVG: 44220000 -16.1727 32.1969 50.4787 32.1904 29.2279 8.32156 53.3909 6.85493 -12.8867 TIMING: 44220000 CPU: 53526.1, 0.00969866/step Wall: 53526.1, 0.00969866/step, 15.5717 hours remaining, 3945.199219 MB of memory 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 1911.6326 10428.9982 6922.0115 85.9860 -81573.4921 787.5736 0.0000 0.0000 24334.8849 -37102.4053 309.2509 -61437.2902 -36926.7534 310.1863 220.8091 241.5540 350839.3521 -0.1836 0.0561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44220000 LDB: ============= START OF LOAD BALANCING ============== 53529.2 LDB: ============== END OF LOAD BALANCING =============== 53529.2 LDB: =============== DONE WITH MIGRATION ================ 53529.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53529.6 LDB: Largest compute 95 load 0.043818 is 13.3% of average load 0.329148 LDB: Average compute 0.012448 is 3.8% of average load 0.329148 LDB: TIME 53529.6 LOAD: AVG 0.329148 MAX 0.353516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53529.6 LOAD: AVG 0.329148 MAX 0.353516 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53529.6 LOAD: AVG 0.329148 MAX 0.348086 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53529.6 LDB: =============== DONE WITH MIGRATION ================ 53529.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44220500 -445.664 0.920948 278.997 0.920948 42.8087 618.826 278.997 618.826 267.497 GPRESSURE: 44220500 -442.636 -149.276 216.772 21.4427 113.772 562.069 50.4054 478.257 293.218 PRESSAVG: 44220500 -66.4914 -39.2467 24.8186 -39.2467 64.9636 13.8526 24.8186 13.8526 0.86833 GPRESSAVG: 44220500 -66.5633 -38.8498 24.51 -40.8613 62.5952 11.3948 26.2778 14.9433 1.8737 TIMING: 44220500 CPU: 53530.9, 0.00969392/step Wall: 53530.9, 0.00969392/step, 15.5628 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44220500 1932.2229 10558.4630 6875.9087 88.8102 -81748.4474 870.2794 0.0000 0.0000 24218.2463 -37204.5168 307.7686 -61422.7631 -37036.7174 311.1507 -45.1193 -11.8818 351001.4970 -0.2199 -0.6981 PRESSURE: 44221000 1118.23 -264.556 168.406 -264.556 520.105 140.753 168.406 140.753 765.656 GPRESSURE: 44221000 1254.09 -398.706 6.73314 -142.769 437.175 190.468 216.564 67.167 778.414 PRESSAVG: 44221000 55.3982 -21.0264 11.2913 -21.0264 -9.66014 38.62 11.2913 38.62 16.9313 GPRESSAVG: 44221000 53.8471 -20.6754 11.1033 -20.018 -7.69247 38.2166 10.3598 41.0246 16.7088 TIMING: 44221000 CPU: 53535.8, 0.00969999/step Wall: 53535.8, 0.00969999/step, 15.5712 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44221000 1905.1583 10460.7863 6897.4009 80.7611 -81564.1006 737.0405 0.0000 0.0000 24574.3241 -36908.6293 312.2937 -61482.9535 -36730.3840 310.9245 801.3302 823.2260 350140.7911 20.8898 20.9545 PRESSURE: 44221500 141.902 157.348 -232.212 157.348 111.793 371.114 -232.212 371.114 -39.0538 GPRESSURE: 44221500 183.181 53.1704 -183.684 126.336 41.4502 440.315 -234.932 344.743 78.9416 PRESSAVG: 44221500 53.0583 -20.8965 -12.4231 -20.8965 -8.53637 73.3655 -12.4231 73.3655 15.397 GPRESSAVG: 44221500 52.4133 -21.9679 -11.9212 -19.6791 -8.59704 71.2863 -13.1932 71.6654 16.1919 TIMING: 44221500 CPU: 53540.6, 0.00969586/step Wall: 53540.6, 0.00969586/step, 15.5632 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44221500 1936.4355 10446.4961 6924.9012 92.3304 -81447.8796 651.7149 0.0000 0.0000 24418.1039 -36977.8977 310.3084 -61396.0015 -36804.9928 310.9579 71.5474 101.1911 350072.6101 19.9730 20.0027 LDB: ============= START OF LOAD BALANCING ============== 53544.7 LDB: ============== END OF LOAD BALANCING =============== 53544.7 LDB: =============== DONE WITH MIGRATION ================ 53544.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53545.1 LDB: Largest compute 2673 load 0.040916 is 12.4% of average load 0.329423 LDB: Average compute 0.012458 is 3.8% of average load 0.329423 LDB: TIME 53545.1 LOAD: AVG 0.329423 MAX 0.355773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53545.1 LOAD: AVG 0.329423 MAX 0.355773 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53545.1 LOAD: AVG 0.329423 MAX 0.348675 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53545.1 LDB: =============== DONE WITH MIGRATION ================ 53545.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44222000 -243.378 -367.07 0.462991 -367.07 -518.517 501.779 0.462991 501.779 15.2576 GPRESSURE: 44222000 -375.005 -134.582 227.97 -240.86 -442.447 650.627 -55.0778 479.991 177.511 PRESSAVG: 44222000 53.5641 -54.1169 26.2499 -54.1169 -32.5274 30.4475 26.2499 30.4475 -6.23211 GPRESSAVG: 44222000 54.2376 -54.7312 28.2808 -50.9986 -31.8702 30.9684 25.3522 31.8133 -6.35049 TIMING: 44222000 CPU: 53545.5, 0.00966447/step Wall: 53545.5, 0.00966447/step, 15.5115 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44222000 1936.7867 10403.7339 6913.2138 87.7802 -81200.6457 487.3331 0.0000 0.0000 24435.9283 -36935.8698 310.5350 -61371.7981 -36751.8262 311.6992 -248.8793 -213.3137 351773.5004 4.9349 5.3390 PRESSURE: 44222500 89.7822 -129.91 -91.6418 -129.91 -225.077 537.909 -91.6418 537.909 85.3059 GPRESSURE: 44222500 -123.266 -245.458 13.7461 28.2508 -128.961 567.728 -123.325 481.246 205.063 PRESSAVG: 44222500 15.6818 -47.1579 -59.1138 -47.1579 -27.394 -9.0341 -59.1138 -9.0341 -1.0048 GPRESSAVG: 44222500 17.2301 -48.4123 -60.395 -49.7094 -27.3959 -8.46564 -58.3003 -9.18195 -2.17398 TIMING: 44222500 CPU: 53550.3, 0.00960159/step Wall: 53550.3, 0.0096016/step, 15.4092 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44222500 1908.4253 10511.6893 6914.6026 86.5027 -81631.8588 813.6220 0.0000 0.0000 24417.4905 -36979.5265 310.3006 -61397.0169 -36817.8647 310.6291 -16.6629 -15.7212 351105.2433 -4.2390 -4.1133 PRESSURE: 44223000 458.531 -10.2474 103.832 -10.2474 -242.874 40.3948 103.832 40.3948 -34.722 GPRESSURE: 44223000 307.294 107.4 189.535 53.2264 -1.17587 125.528 105.303 78.4704 -42.9355 PRESSAVG: 44223000 85.15 10.6884 -7.82868 10.6884 -74.8207 8.51116 -7.82868 8.51116 2.28313 GPRESSAVG: 44223000 86.1263 11.5316 -7.48256 10.7391 -72.8447 10.7468 -8.10008 10.167 1.59547 TIMING: 44223000 CPU: 53555.1, 0.00968124/step Wall: 53555.1, 0.00968124/step, 15.5357 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44223000 1904.6363 10464.0552 6834.3450 90.4766 -81455.1570 737.5689 0.0000 0.0000 24490.8085 -36933.2665 311.2324 -61424.0750 -36761.2001 310.8714 60.3115 87.7275 351914.1499 4.2041 4.9590 LDB: ============= START OF LOAD BALANCING ============== 53560.2 LDB: ============== END OF LOAD BALANCING =============== 53560.2 LDB: =============== DONE WITH MIGRATION ================ 53560.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53560.6 LDB: Largest compute 782 load 0.041309 is 12.5% of average load 0.330140 LDB: Average compute 0.012480 is 3.8% of average load 0.330140 LDB: TIME 53560.6 LOAD: AVG 0.33014 MAX 0.352965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53560.6 LOAD: AVG 0.33014 MAX 0.352965 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53560.6 LOAD: AVG 0.33014 MAX 0.349562 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53560.6 LDB: =============== DONE WITH MIGRATION ================ 53560.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44223500 -238.292 525.564 131.162 525.564 -103.959 -310.324 131.162 -310.324 -619.779 GPRESSURE: 44223500 -158.96 252.524 226.765 396.358 -57.323 -152.386 175.474 -299.874 -621.443 PRESSAVG: 44223500 38.406 -8.2153 -16.6536 -8.2153 -79.914 33.2705 -16.6536 33.2705 9.27238 GPRESSAVG: 44223500 38.6398 -7.72205 -17.0505 -7.93028 -80.4962 31.4643 -15.6863 33.5924 9.84078 TIMING: 44223500 CPU: 53560, 0.00974403/step Wall: 53560, 0.00974403/step, 15.6351 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44223500 1898.8764 10392.9041 6861.2287 106.9562 -81397.5583 533.9597 0.0000 0.0000 24427.3708 -37176.2623 310.4262 -61603.6331 -37003.9670 309.8130 -320.6766 -279.2419 350294.2781 -10.7452 -10.6719 PRESSURE: 44224000 186.84 32.1942 -188.356 32.1942 691.339 -149.016 -188.356 -149.016 12.852 GPRESSURE: 44224000 266.739 62.8415 -222.265 62.2446 666.279 -103.238 -135.053 56.57 101.316 PRESSAVG: 44224000 42.3705 2.14117 -5.79099 2.14117 -77.1482 -22.0393 -5.79099 -22.0393 14.4219 GPRESSAVG: 44224000 41.773 2.33324 -6.0618 5.8719 -77.7159 -21.8912 -6.26713 -22.3329 15.7381 TIMING: 44224000 CPU: 53564.9, 0.00977322/step Wall: 53564.9, 0.00977322/step, 15.6806 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44224000 1943.6119 10516.1398 6880.6450 82.4292 -82014.5549 1128.9244 0.0000 0.0000 24439.0792 -37023.7254 310.5750 -61462.8046 -36841.1590 310.4364 297.0102 344.7781 351547.5884 -6.7853 -6.7349 PRESSURE: 44224500 -195.506 153.489 84.1497 153.489 -228.422 -94.1424 84.1497 -94.1424 -21.4269 GPRESSURE: 44224500 -63.8355 122.474 -22.0547 141.473 -237.091 -247.953 131.753 -48.718 15.9497 PRESSAVG: 44224500 38.4674 -5.02696 -10.5517 -5.02696 -20.7928 -37.1603 -10.5517 -37.1603 -5.33746 GPRESSAVG: 44224500 39.0757 -5.08324 -8.22334 -5.70726 -21.2825 -36.3813 -10.2415 -35.9255 -7.23867 TIMING: 44224500 CPU: 53569.7, 0.00968718/step Wall: 53569.7, 0.00968718/step, 15.5412 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44224500 1931.6527 10413.8355 6892.9380 92.6689 -81617.6690 699.4462 0.0000 0.0000 24313.2330 -37273.8947 308.9757 -61587.1277 -37101.4477 310.0433 -148.4518 -94.9923 350268.3466 4.1124 3.5182 LDB: ============= START OF LOAD BALANCING ============== 53575.7 LDB: ============== END OF LOAD BALANCING =============== 53575.7 LDB: =============== DONE WITH MIGRATION ================ 53575.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53576.1 LDB: Largest compute 95 load 0.045487 is 13.9% of average load 0.328250 LDB: Average compute 0.012364 is 3.8% of average load 0.328250 LDB: TIME 53576.1 LOAD: AVG 0.32825 MAX 0.354275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53576.1 LOAD: AVG 0.32825 MAX 0.354275 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53576.1 LOAD: AVG 0.32825 MAX 0.347712 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53576.1 LDB: =============== DONE WITH MIGRATION ================ 53576.1 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 -125.286 -10.1043 -94.434 -10.1043 -605.161 -444.3 -94.434 -444.3 86.3158 GPRESSURE: 44225000 -152.95 -36.1899 -63.1648 10.428 -442.926 -409.679 -247.83 -342.731 -0.601907 PRESSAVG: 44225000 53.8656 -37.2015 28.8892 -37.2015 -62.709 -4.98746 28.8892 -4.98746 12.9492 GPRESSAVG: 44225000 53.6104 -35.4539 27.8571 -36.2404 -61.6107 -7.0128 30.1649 -4.4339 12.9199 TIMING: 44225000 CPU: 53574.5, 0.00963617/step Wall: 53574.5, 0.00963617/step, 15.458 hours remaining, 3945.199219 MB of memory 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 1924.8794 10303.0489 6896.5232 84.9668 -81752.1079 919.2713 0.0000 0.0000 24250.2034 -37373.2149 308.1747 -61623.4183 -37195.2946 309.0807 -214.7102 -198.8260 352488.5168 1.3686 1.6399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44225000 PRESSURE: 44225500 334.239 -103.489 -395.45 -103.489 -166.639 124.949 -395.45 124.949 325.662 GPRESSURE: 44225500 512.723 -141.649 -374.365 -119.812 -250.32 88.1146 -217.184 85.088 275.889 PRESSAVG: 44225500 91.5052 -30.0687 -34.0167 -30.0687 -78.8844 -13.2685 -34.0167 -13.2685 12.8609 GPRESSAVG: 44225500 89.5639 -30.4746 -32.545 -31.0969 -78.0726 -12.2637 -34.8665 -13.7112 13.0555 TIMING: 44225500 CPU: 53579.3, 0.00963374/step Wall: 53579.3, 0.00963374/step, 15.4528 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44225500 1895.0982 10451.3788 6880.8590 91.9112 -81765.2871 787.8478 0.0000 0.0000 24213.9619 -37444.2302 307.7142 -61658.1921 -37272.9029 307.3405 164.4206 179.4309 351807.7953 8.4939 8.1823 PRESSURE: 44226000 -411.352 409.633 474.036 409.633 -628.705 185.586 474.036 185.586 251.643 GPRESSURE: 44226000 -345.173 166.429 395.592 506.036 -667.555 140.75 247.544 273.661 321.672 PRESSAVG: 44226000 -11.5767 50.7465 9.91247 50.7465 -13.7727 -6.41975 9.91247 -6.41976 -17.784 GPRESSAVG: 44226000 -10.7746 51.01 9.83257 48.6101 -13.4428 -6.16483 8.7818 -6.22892 -18.4063 TIMING: 44226000 CPU: 53584.2, 0.00967832/step Wall: 53584.2, 0.00967832/step, 15.523 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44226000 1883.9541 10460.2987 6959.7952 80.2746 -81351.6110 481.3741 0.0000 0.0000 24321.9584 -37163.9559 309.0866 -61485.9143 -36981.6344 309.1412 -262.8046 -230.3519 351266.6319 -14.3778 -14.2079 PRESSURE: 44226500 388.298 122.061 275.839 122.061 -927.222 294.641 275.839 294.641 -118.065 GPRESSURE: 44226500 246.307 153.268 290.638 -88.3575 -891.578 102.965 52.4524 72.5935 47.0642 PRESSAVG: 44226500 -0.579934 24.2772 47.9285 24.2772 -25.1011 -1.98526 47.9285 -1.98526 4.32399 GPRESSAVG: 44226500 -0.537315 24.1085 47.4435 23.211 -24.4908 -2.39444 48.565 -1.38415 3.95386 TIMING: 44226500 CPU: 53589, 0.00973567/step Wall: 53589, 0.00973567/step, 15.6136 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44226500 1878.5543 10430.4034 6955.8821 91.1434 -81357.2569 513.4241 0.0000 0.0000 24551.3971 -36936.4525 312.0023 -61487.8496 -36757.4586 310.1527 -218.9963 -199.4023 350655.5697 -7.1190 -7.0247 LDB: ============= START OF LOAD BALANCING ============== 53591.2 LDB: ============== END OF LOAD BALANCING =============== 53591.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53591.2 LDB: ============= START OF LOAD BALANCING ============== 53591.6 LDB: Largest compute 95 load 0.041883 is 12.7% of average load 0.329832 LDB: Average compute 0.012489 is 3.8% of average load 0.329832 LDB: TIME 53591.6 LOAD: AVG 0.329832 MAX 0.350467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53591.6 LOAD: AVG 0.329832 MAX 0.350467 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53591.6 LOAD: AVG 0.329832 MAX 0.34937 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53591.6 LDB: =============== DONE WITH MIGRATION ================ 53591.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44227000 -598.656 299.885 469.042 299.885 14.8606 153.405 469.042 153.405 54.67 GPRESSURE: 44227000 -606.53 94.16 446.803 173.938 -52.1803 82.9157 204.376 335.173 121.836 PRESSAVG: 44227000 35.4611 -16.3456 -12.258 -16.3456 -29.5582 32.7733 -12.258 32.7733 -2.21518 GPRESSAVG: 44227000 35.5781 -17.3329 -12.5734 -15.2493 -29.2442 31.4966 -11.4616 33.9124 -2.43163 TIMING: 44227000 CPU: 53593.9, 0.00965538/step Wall: 53593.9, 0.00965539/step, 15.4835 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44227000 1904.7036 10513.6525 6869.0278 84.3644 -81295.8280 685.1934 0.0000 0.0000 24236.1798 -37002.7065 307.9965 -61238.8863 -36832.3869 310.2811 -176.3750 -178.9581 352126.9336 1.2292 1.3008 PRESSURE: 44227500 416.056 -304.111 211.08 -304.111 -192.195 -312.036 211.08 -312.036 80.5489 GPRESSURE: 44227500 365.411 -241.811 379.762 -178.947 11.0812 -249.688 185.264 -219.34 36.9039 PRESSAVG: 44227500 55.8874 2.73854 71.3579 2.73854 -70.7923 -8.21018 71.3579 -8.21018 23.7309 GPRESSAVG: 44227500 55.4277 3.10431 70.8226 2.53659 -71.3597 -6.71074 70.7834 -8.29687 24.7281 TIMING: 44227500 CPU: 53598.7, 0.00968447/step Wall: 53598.7, 0.00968447/step, 15.5288 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44227500 1886.3114 10423.8523 6957.9239 94.6357 -81562.1124 780.6699 0.0000 0.0000 24580.9395 -36837.7796 312.3778 -61418.7192 -36659.7240 310.8091 101.4702 137.7988 350207.0244 2.9420 2.9321 PRESSURE: 44228000 494.065 4.56724 -60.6605 4.56724 470.721 -160.817 -60.6605 -160.817 78.8907 GPRESSURE: 44228000 492.356 -95.5254 -75.9945 187.75 476.34 -47.1409 0.270713 -93.0987 40.278 PRESSAVG: 44228000 21.2281 33.8714 59.067 33.8714 4.08948 -1.96779 59.067 -1.96779 -6.47278 GPRESSAVG: 44228000 22.9984 31.2825 60.6211 34.718 3.68831 -5.61244 59.2538 -1.89109 -6.25324 TIMING: 44228000 CPU: 53603.6, 0.00968851/step Wall: 53603.6, 0.00968851/step, 15.5339 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44228000 1873.2635 10382.4890 6906.0090 84.2341 -81256.5500 668.5912 0.0000 0.0000 24532.0953 -36809.8678 311.7571 -61341.9631 -36628.2642 311.0033 347.8923 336.3248 350724.0896 6.2816 6.8112 LDB: ============= START OF LOAD BALANCING ============== 53606.7 LDB: ============== END OF LOAD BALANCING =============== 53606.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53606.7 LDB: ============= START OF LOAD BALANCING ============== 53607.1 LDB: Largest compute 95 load 0.045822 is 13.9% of average load 0.330305 LDB: Average compute 0.012455 is 3.8% of average load 0.330305 LDB: TIME 53607.1 LOAD: AVG 0.330305 MAX 0.355481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53607.1 LOAD: AVG 0.330305 MAX 0.355481 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53607.1 LOAD: AVG 0.330305 MAX 0.349882 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53607.1 LDB: =============== DONE WITH MIGRATION ================ 53607.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44228500 -323.847 -188.138 -67.0201 -188.138 82.6155 -26.456 -67.0201 -26.456 516.36 GPRESSURE: 44228500 -199.02 -304.424 -128.475 -36.5117 92.5589 -65.6034 40.6071 -59.9722 445.67 PRESSAVG: 44228500 -1.91725 1.77763 -17.1546 1.77763 -18.292 11.1111 -17.1546 11.1111 -1.19494 GPRESSAVG: 44228500 -1.69554 0.812402 -18.3904 -0.75638 -16.4948 10.7656 -16.693 11.5744 0.39372 TIMING: 44228500 CPU: 53608.4, 0.0097194/step Wall: 53608.4, 0.0097194/step, 15.5821 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44228500 1846.5204 10574.5909 6922.4680 90.5711 -81411.3323 607.0565 0.0000 0.0000 24464.0296 -36906.0959 310.8921 -61370.1255 -36725.1162 311.2271 91.7095 113.0697 350471.4344 -7.1347 -5.9322 PRESSURE: 44229000 -350.233 -353.984 -253.22 -353.984 -381.536 114.13 -253.22 114.13 51.7376 GPRESSURE: 44229000 -329.71 -246.153 -16.6925 -350.142 -252.072 80.8119 -238.048 -38.7739 27.7637 PRESSAVG: 44229000 -48.3275 2.17629 -37.7365 2.17629 66.6537 71.9729 -37.7365 71.9729 -2.12027 GPRESSAVG: 44229000 -49.7128 3.32148 -37.838 2.72503 65.602 74.749 -37.3736 69.3099 -1.91234 TIMING: 44229000 CPU: 53613.2, 0.00964504/step Wall: 53613.2, 0.00964504/step, 15.4615 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44229000 1926.4161 10490.3667 6897.1021 89.3097 -81113.3148 375.6244 0.0000 0.0000 24408.3540 -36926.1419 310.1845 -61334.4959 -36751.6221 310.9542 -226.6771 -184.6729 349826.5776 5.4020 4.6589 PRESSURE: 44229500 -97.0784 336.648 -180.069 336.648 288.154 318.271 -180.069 318.271 -170.066 GPRESSURE: 44229500 -152.395 214.544 -189.462 108.067 258.472 293.016 -163.515 370.674 -75.7729 PRESSAVG: 44229500 -15.9453 3.9161 -7.37396 3.9161 9.76492 -18.6381 -7.37396 -18.6381 0.59288 GPRESSAVG: 44229500 -14.1875 4.58321 -6.48421 5.87269 10.485 -20.2533 -8.45443 -19.193 -0.296245 TIMING: 44229500 CPU: 53618.1, 0.0097569/step Wall: 53618.1, 0.0097569/step, 15.6395 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44229500 1862.9628 10408.5403 6917.9436 91.1350 -81105.1236 396.7330 0.0000 0.0000 24397.5909 -37030.2179 310.0478 -61427.8088 -36846.6452 311.2962 7.0032 10.1013 350771.6036 -1.8625 -1.3329 LDB: ============= START OF LOAD BALANCING ============== 53622.2 LDB: ============== END OF LOAD BALANCING =============== 53622.2 LDB: =============== DONE WITH MIGRATION ================ 53622.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53622.6 LDB: Largest compute 95 load 0.042638 is 12.9% of average load 0.330268 LDB: Average compute 0.012504 is 3.8% of average load 0.330268 LDB: TIME 53622.6 LOAD: AVG 0.330268 MAX 0.352997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53622.6 LOAD: AVG 0.330268 MAX 0.352997 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53622.6 LOAD: AVG 0.330268 MAX 0.349208 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53622.6 LDB: =============== DONE WITH MIGRATION ================ 53622.6 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 23.1442 253.582 41.9984 253.582 355.079 -110.559 41.9984 -110.559 77.2427 GPRESSURE: 44230000 84.7227 95.0259 41.3522 257.775 285.109 -34.2626 68.9487 -22.9458 166.778 PRESSAVG: 44230000 -45.1924 36.8508 14.8715 36.8508 60.0024 35.78 14.8715 35.78 -3.87145 GPRESSAVG: 44230000 -46.3487 34.3964 16.286 34.8357 59.9721 38.2589 15.5094 34.6595 -4.83574 TIMING: 44230000 CPU: 53623, 0.00980329/step Wall: 53623, 0.00980329/step, 15.7125 hours remaining, 3945.199219 MB of memory 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 1939.7507 10435.0280 6901.2902 97.4709 -81390.2120 605.8205 0.0000 0.0000 24479.2574 -36931.5943 311.0856 -61410.8517 -36756.4575 310.8322 151.8221 178.8698 349418.2376 3.6462 2.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44230000 PRESSURE: 44230500 -361.772 -156.029 -256.927 -156.029 -739.33 -40.0916 -256.927 -40.0916 -147.223 GPRESSURE: 44230500 -316.352 17.1994 -292.297 -113.2 -818.439 -24.8943 59.7421 148.565 -49.2951 PRESSAVG: 44230500 8.73869 36.4905 -16.9581 36.4905 -11.0917 22.399 -16.9581 22.399 18.712 GPRESSAVG: 44230500 8.96761 38.2764 -17.4565 37.7094 -9.84122 23.1055 -15.7994 22.3462 18.2582 TIMING: 44230500 CPU: 53627.9, 0.00974382/step Wall: 53627.9, 0.00974382/step, 15.6158 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44230500 1919.2773 10382.2577 6875.0681 81.8481 -81261.7102 570.8487 0.0000 0.0000 24353.4244 -37078.9859 309.4865 -61432.4103 -36898.6408 310.5363 -416.1084 -394.6954 350685.0889 5.4530 5.7949 PRESSURE: 44231000 137.436 134.514 80.865 134.514 136.174 10.5519 80.865 10.5519 182.461 GPRESSURE: 44231000 210.621 31.5021 154.441 380.204 180.646 123.481 78.5195 -125.523 70.6608 PRESSAVG: 44231000 -68.4851 37.6191 14.8369 37.6191 64.4675 -7.86214 14.8369 -7.86214 9.43049 GPRESSAVG: 44231000 -68.9678 37.9633 12.8839 38.4952 62.715 -8.27988 15.0622 -7.40307 8.28277 TIMING: 44231000 CPU: 53632.7, 0.00961629/step Wall: 53632.7, 0.00961629/step, 15.4101 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44231000 1820.9803 10497.5200 6924.9472 92.8616 -81260.5457 612.0678 0.0000 0.0000 24310.7867 -37001.3820 308.9446 -61312.1687 -36830.3560 310.1887 152.0233 153.9762 350544.7191 1.8043 0.6766 LDB: ============= START OF LOAD BALANCING ============== 53637.8 LDB: ============== END OF LOAD BALANCING =============== 53637.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53637.8 LDB: ============= START OF LOAD BALANCING ============== 53638.2 LDB: Largest compute 95 load 0.042917 is 13.0% of average load 0.329155 LDB: Average compute 0.012483 is 3.8% of average load 0.329155 LDB: TIME 53638.2 LOAD: AVG 0.329155 MAX 0.34764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53638.2 LOAD: AVG 0.329155 MAX 0.34764 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53638.2 LOAD: AVG 0.329155 MAX 0.34764 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53638.2 LDB: =============== DONE WITH MIGRATION ================ 53638.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44231500 -478.074 -230.581 -41.9837 -230.581 -121.718 128.309 -41.9837 128.309 400.508 GPRESSURE: 44231500 -523.481 -176.68 -85.0825 0.743902 -53.6052 170.25 -98.9293 177.623 410.26 PRESSAVG: 44231500 -20.1853 39.8578 65.1266 39.8578 -4.28247 -15.3973 65.1266 -15.3973 4.40245 GPRESSAVG: 44231500 -20.9897 39.5672 67.5931 38.0891 -4.48056 -14.2874 65.2656 -14.5079 4.37441 TIMING: 44231500 CPU: 53637.5, 0.0096793/step Wall: 53637.5, 0.00967929/step, 15.5097 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44231500 1878.8763 10497.1015 6881.3076 93.0071 -81273.0783 498.1753 0.0000 0.0000 24300.2925 -37124.3181 308.8113 -61424.6106 -36945.5974 310.8918 -66.4278 -55.6087 350119.2412 -6.6885 -7.0320 PRESSURE: 44232000 107.856 279.601 80.5654 279.601 -406.748 -315.611 80.5654 -315.611 -54.7844 GPRESSURE: 44232000 157.344 124.154 22.0958 170.138 -454.983 -160.638 -42.1623 -88.6604 26.6776 PRESSAVG: 44232000 -22.9 16.3504 -7.46357 16.3504 2.64479 49.5041 -7.46357 49.5041 18.8631 GPRESSAVG: 44232000 -24.2018 16.9524 -8.1787 16.2622 1.82434 48.9103 -5.5788 49.7895 18.7187 TIMING: 44232000 CPU: 53642.4, 0.00967994/step Wall: 53642.4, 0.00967994/step, 15.5094 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44232000 1886.3993 10634.3779 6929.3512 93.1576 -81195.8307 461.7347 0.0000 0.0000 24665.4929 -36525.3172 313.4523 -61190.8101 -36355.1073 311.7615 -117.8923 -90.3204 350972.1791 -0.4641 -1.2196 PRESSURE: 44232500 -261.204 -168.429 242.142 -168.429 -145.846 115.577 242.142 115.577 -536.06 GPRESSURE: 44232500 -274.694 -259.982 297.017 -100.529 -141.161 201.392 179.658 136.292 -513.951 PRESSAVG: 44232500 -3.50021 2.65532 -1.84015 2.65532 -45.6534 -25.0317 -1.84015 -25.0317 -5.16049 GPRESSAVG: 44232500 -1.74639 -0.551233 -2.77961 1.99087 -46.6909 -25.576 0.756885 -24.5317 -4.85881 TIMING: 44232500 CPU: 53647.2, 0.00966294/step Wall: 53647.2, 0.00966294/step, 15.4808 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44232500 1936.7270 10400.7292 6871.9578 86.7208 -81432.6136 639.6940 0.0000 0.0000 24683.9982 -36812.7866 313.6875 -61496.7848 -36627.1510 311.7238 -314.3699 -309.9355 351515.7941 -18.1047 -17.7654 LDB: ============= START OF LOAD BALANCING ============== 53653.3 LDB: ============== END OF LOAD BALANCING =============== 53653.3 LDB: =============== DONE WITH MIGRATION ================ 53653.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53653.7 LDB: Largest compute 100 load 0.042815 is 13.0% of average load 0.330069 LDB: Average compute 0.012484 is 3.8% of average load 0.330069 LDB: TIME 53653.7 LOAD: AVG 0.330069 MAX 0.354071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53653.7 LOAD: AVG 0.330069 MAX 0.354071 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53653.7 LOAD: AVG 0.330069 MAX 0.347318 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53653.7 LDB: =============== DONE WITH MIGRATION ================ 53653.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44233000 4.36496 -242.962 -116.966 -242.962 -116.563 436.303 -116.966 436.303 -482.866 GPRESSURE: 44233000 -16.664 -115.882 -121.782 -39.7956 -114.28 167.768 -258.931 367.828 -406.381 PRESSAVG: 44233000 15.4641 30.4398 0.533226 30.4398 -24.67 -21.011 0.533226 -21.011 27.0594 GPRESSAVG: 44233000 15.6208 32.4102 2.4464 30.6864 -22.8339 -22.4733 1.42125 -22.3174 26.1492 TIMING: 44233000 CPU: 53652.1, 0.009721/step Wall: 53652.1, 0.009721/step, 15.5725 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44233000 1931.8810 10472.4873 6892.7194 92.1424 -81643.1411 720.4762 0.0000 0.0000 24570.6232 -36962.8116 312.2467 -61533.4348 -36782.2051 311.5115 -198.3548 -179.1084 349701.7703 5.9512 6.3120 PRESSURE: 44233500 -297.723 -64.5589 85.8485 -64.5589 157.368 -162.971 85.8485 -162.971 -236.276 GPRESSURE: 44233500 -177.605 -88.9495 134.603 -7.05423 44.4198 -259.668 121.056 14.3315 -122.99 PRESSAVG: 44233500 -6.89605 -9.46936 20.801 -9.46936 15.6504 73.6616 20.801 73.6616 27.0504 GPRESSAVG: 44233500 -6.6364 -9.92682 21.1734 -8.75694 15.3945 74.1895 21.9896 74.9388 27.2687 TIMING: 44233500 CPU: 53656.9, 0.00971008/step Wall: 53656.9, 0.00971008/step, 15.5537 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44233500 1886.6040 10269.4222 6862.5794 82.3212 -81459.6327 593.4499 0.0000 0.0000 24182.2256 -37583.0303 307.3109 -61765.2559 -37410.2054 308.9821 -125.5435 -85.3915 348729.6275 11.9349 12.0089 PRESSURE: 44234000 375.014 -253.395 178.143 -253.395 -44.2431 -4.4508 178.143 -4.4508 -244.041 GPRESSURE: 44234000 332.833 -154.578 44.268 -157.458 -13.016 -5.25138 184.048 -45.4741 -218.474 PRESSAVG: 44234000 11.3391 2.4618 -29.4644 2.4618 -37.9732 -14.855 -29.4644 -14.855 -3.58559 GPRESSAVG: 44234000 9.86198 1.67782 -31.2735 1.24433 -36.8965 -13.9045 -30.1696 -16.4362 -3.32673 TIMING: 44234000 CPU: 53661.8, 0.00969963/step Wall: 53661.8, 0.00969964/step, 15.5356 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44234000 1901.8584 10462.2431 6861.5443 82.7694 -81487.1328 490.7794 0.0000 0.0000 24214.3117 -37473.6265 307.7186 -61687.9382 -37303.5148 308.4255 28.9100 33.7811 348724.8074 -10.0732 -10.1204 PRESSURE: 44234500 -424.036 35.3521 -138.401 35.3521 -391.257 125.582 -138.401 125.582 294.233 GPRESSURE: 44234500 -337.171 15.217 -170.107 128.317 -349.283 156.694 -37.6798 13.325 171.716 PRESSAVG: 44234500 -24.6092 -27.6156 -14.9961 -27.6156 11.4535 -32.5318 -14.9961 -32.5318 7.03204 GPRESSAVG: 44234500 -25.9845 -27.5526 -15.1618 -27.5169 10.8073 -30.7837 -15.4871 -33.7221 7.764 TIMING: 44234500 CPU: 53666.6, 0.0096436/step Wall: 53666.6, 0.0096436/step, 15.4445 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44234500 1893.1556 10450.8069 6910.0709 88.4655 -81734.6032 638.8134 0.0000 0.0000 24477.3867 -37275.9041 311.0618 -61753.2909 -37100.6777 309.5029 -173.6866 -171.5794 350541.7262 -2.0412 -2.4711 LDB: ============= START OF LOAD BALANCING ============== 53668.8 LDB: ============== END OF LOAD BALANCING =============== 53668.8 LDB: =============== DONE WITH MIGRATION ================ 53668.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53669.2 LDB: Largest compute 2515 load 0.045691 is 13.8% of average load 0.332264 LDB: Average compute 0.012515 is 3.8% of average load 0.332264 LDB: TIME 53669.2 LOAD: AVG 0.332264 MAX 0.363337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53669.2 LOAD: AVG 0.332264 MAX 0.363337 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53669.2 LOAD: AVG 0.332264 MAX 0.351833 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53669.2 LDB: =============== DONE WITH MIGRATION ================ 53669.2 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 -361.325 116.914 124.746 116.914 -257.326 -194.827 124.746 -194.827 -540.719 GPRESSURE: 44235000 -315.002 172.405 160.54 135.303 -300.525 -76.9364 -84.2007 -252.234 -530.061 PRESSAVG: 44235000 -45.7684 31.2945 7.3648 31.2945 77.3133 42.1497 7.3648 42.1497 12.4402 GPRESSAVG: 44235000 -45.5244 31.1922 6.50796 32.1753 75.6581 42.164 7.36971 43.6195 13.0654 TIMING: 44235000 CPU: 53671.5, 0.00976103/step Wall: 53671.5, 0.00976103/step, 15.6312 hours remaining, 3945.199219 MB of memory 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 1938.1886 10500.5580 6918.7631 90.0920 -81386.1741 575.7551 0.0000 0.0000 24404.0134 -36958.8039 310.1294 -61362.8173 -36776.9564 309.8164 -386.4565 -381.8627 350342.6918 14.6617 14.3997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44235000 PRESSURE: 44235500 -653.662 105.284 -244.915 105.284 -498.549 397.117 -244.915 397.117 -415.388 GPRESSURE: 44235500 -504.869 170.739 -355.202 34.449 -565.78 358.965 -312.424 346.938 -416.013 PRESSAVG: 44235500 -32.4031 52.535 15.0605 52.535 56.4962 21.0987 15.0605 21.0987 1.89783 GPRESSAVG: 44235500 -34.7742 53.2842 13.0089 52.769 55.6817 21.0652 17.2226 22.4444 1.87259 TIMING: 44235500 CPU: 53676.3, 0.00971689/step Wall: 53676.3, 0.00971689/step, 15.5592 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44235500 1936.1417 10385.2219 6875.0520 83.0818 -81476.1213 597.2743 0.0000 0.0000 24408.3017 -37191.0478 310.1839 -61599.3495 -37022.1111 309.6415 -522.5330 -495.5538 349823.6322 8.6637 7.5934 PRESSURE: 44236000 -529.249 107.357 -39.1098 107.357 692.841 163.215 -39.1098 163.215 -654.942 GPRESSURE: 44236000 -423.291 49.3974 -208.576 214.504 418.96 160.368 -56.124 162.365 -425.136 PRESSAVG: 44236000 -86.5832 -15.297 35.4508 -15.297 30.7827 51.4677 35.4508 51.4677 -15.9398 GPRESSAVG: 44236000 -86.2901 -16.5423 34.2263 -15.9046 31.1067 52.4837 37.3556 50.7105 -17.471 TIMING: 44236000 CPU: 53681.2, 0.00968378/step Wall: 53681.2, 0.00968378/step, 15.5048 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44236000 1929.5612 10266.0820 6970.0129 78.4875 -81350.9566 556.8641 0.0000 0.0000 24320.3873 -37229.5616 309.0666 -61549.9489 -37056.3624 309.6238 -163.7832 -143.1558 350359.7465 -23.9134 -24.2181 LDB: ============= START OF LOAD BALANCING ============== 53684.3 LDB: ============== END OF LOAD BALANCING =============== 53684.3 LDB: =============== DONE WITH MIGRATION ================ 53684.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53684.7 LDB: Largest compute 2515 load 0.045244 is 13.7% of average load 0.330626 LDB: Average compute 0.012450 is 3.8% of average load 0.330626 LDB: TIME 53684.7 LOAD: AVG 0.330626 MAX 0.353771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53684.7 LOAD: AVG 0.330626 MAX 0.353771 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53684.7 LOAD: AVG 0.330626 MAX 0.349191 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53684.7 LDB: =============== DONE WITH MIGRATION ================ 53684.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44236500 150.396 149.545 -108.744 149.545 -63.1351 318.123 -108.744 318.123 30.4578 GPRESSURE: 44236500 178.332 41.2851 -89.7032 165.304 -0.562381 374.901 104.355 142.109 75.3552 PRESSAVG: 44236500 -101.372 12.9964 6.84578 12.9964 41.5675 -60.3091 6.84578 -60.3091 -6.56517 GPRESSAVG: 44236500 -101.438 11.7132 5.11622 12.2053 41.6822 -58.97 5.55589 -60.4816 -5.63339 TIMING: 44236500 CPU: 53686.1, 0.00975898/step Wall: 53686.1, 0.00975898/step, 15.6239 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44236500 1921.3601 10404.8290 6911.1006 87.0366 -81533.9122 810.1251 0.0000 0.0000 24350.6547 -37048.8061 309.4513 -61399.4608 -36868.5713 309.9137 39.2396 84.3748 351315.6336 -22.1232 -21.7963 PRESSURE: 44237000 -232.665 -137.437 32.9664 -137.437 -125.36 -168.668 32.9664 -168.668 74.6012 GPRESSURE: 44237000 -202.068 -173.526 -87.6309 -217.092 30.912 -146.246 -51.9683 25.6721 -65.7174 PRESSAVG: 44237000 24.629 43.2617 21.3969 43.2617 59.7733 -24.3978 21.3969 -24.3978 -5.52487 GPRESSAVG: 44237000 22.8405 41.7452 22.1252 45.4424 58.4458 -25.6463 21.1416 -24.6467 -5.17772 TIMING: 44237000 CPU: 53690.9, 0.00973815/step Wall: 53690.9, 0.00973815/step, 15.5892 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44237000 1976.9966 10416.1556 6960.9702 87.3952 -81483.7572 701.8119 0.0000 0.0000 24302.7070 -37037.7208 308.8420 -61340.4277 -36854.3306 310.6687 -94.4747 -78.9579 351128.1831 26.2925 25.3695 PRESSURE: 44237500 -336.228 193.873 247.618 193.873 -114.659 520.528 247.618 520.528 716.028 GPRESSURE: 44237500 -152.339 134.528 54.2359 157.556 -108.427 616.675 322.806 327.916 588.54 PRESSAVG: 44237500 -26.8345 5.78293 29.4221 5.78293 -34.5953 -37.5679 29.4221 -37.5679 6.23719 GPRESSAVG: 44237500 -28.2952 6.50549 27.4945 3.07217 -32.9313 -40.1796 30.0874 -36.711 7.38093 TIMING: 44237500 CPU: 53695.8, 0.00973512/step Wall: 53695.8, 0.00973512/step, 15.583 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44237500 1914.1658 10585.2446 6912.3445 92.6019 -81575.3848 695.1423 0.0000 0.0000 24418.8005 -36957.0852 310.3173 -61375.8857 -36784.7867 310.4756 88.3803 109.2580 351177.0964 -18.3975 -17.9485 LDB: ============= START OF LOAD BALANCING ============== 53699.9 LDB: ============== END OF LOAD BALANCING =============== 53699.9 LDB: =============== DONE WITH MIGRATION ================ 53699.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53700.3 LDB: Largest compute 95 load 0.045018 is 13.7% of average load 0.327493 LDB: Average compute 0.012402 is 3.8% of average load 0.327493 LDB: TIME 53700.3 LOAD: AVG 0.327493 MAX 0.351375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53700.3 LOAD: AVG 0.327493 MAX 0.351375 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53700.3 LOAD: AVG 0.327493 MAX 0.346627 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53700.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53700.3 PRESSURE: 44238000 -271.137 -84.2311 -149.668 -84.2311 -442.581 173.571 -149.668 173.571 -316.538 GPRESSURE: 44238000 -70.019 10.0631 -127.177 42.8662 -378.035 217.904 -147.866 202.027 -445.253 PRESSAVG: 44238000 -36.874 25.4676 -1.05008 25.4676 -10.7416 26.087 -1.05008 26.087 -12.151 GPRESSAVG: 44238000 -34.5602 24.2922 -1.29303 23.9126 -13.2485 26.5719 -0.644689 24.489 -13.5411 TIMING: 44238000 CPU: 53700.7, 0.00978581/step Wall: 53700.7, 0.00978581/step, 15.6627 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44238000 1900.9763 10372.9925 6915.5898 107.1011 -80965.3777 458.2573 0.0000 0.0000 24352.2871 -36858.1735 309.4720 -61210.4606 -36686.1057 310.7822 -343.4184 -297.7690 350354.9236 -19.9222 -20.4499 PRESSURE: 44238500 -267.409 -111.593 -3.01754 -111.593 -579.007 -185.589 -3.01754 -185.589 -17.7779 GPRESSURE: 44238500 -308.239 -133.635 -73.5438 -240.064 -605.493 -158.626 -91.8934 -225.873 59.1048 PRESSAVG: 44238500 20.6591 -1.38377 46.7954 -1.38377 -10.9505 32.6845 46.7954 32.6845 -7.93564 GPRESSAVG: 44238500 20.0129 -1.40535 46.9463 -2.21253 -11.8301 31.8233 46.9914 33.4303 -7.52186 TIMING: 44238500 CPU: 53705.6, 0.00976099/step Wall: 53705.6, 0.00976099/step, 15.6216 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44238500 1924.7121 10427.0977 6866.5728 100.0759 -81112.3272 456.9541 0.0000 0.0000 24469.7704 -36867.1441 310.9650 -61336.9145 -36688.1483 312.1177 -288.0648 -284.8759 350814.7869 0.5910 0.2203 PRESSURE: 44239000 -311.513 -53.4947 -112.048 -53.4947 288.697 71.9378 -112.048 71.9378 -227.164 GPRESSURE: 44239000 -171.623 -87.778 -64.1968 -136.929 40.7364 -87.7642 -129.704 -12.1861 -25.3252 PRESSAVG: 44239000 28.5589 -12.8672 27.2116 -12.8672 -34.4233 -0.740005 27.2116 -0.740005 -19.2148 GPRESSAVG: 44239000 30.2334 -12.4307 26.818 -13.6269 -36.0333 -1.49597 27.3802 0.823311 -16.6702 TIMING: 44239000 CPU: 53710.4, 0.00968957/step Wall: 53710.4, 0.00968957/step, 15.506 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44239000 1875.7630 10403.0635 6912.8379 92.8635 -81065.5175 473.8067 0.0000 0.0000 24434.1764 -36873.0066 310.5127 -61307.1830 -36689.2195 312.1423 -83.3266 -52.0704 350280.4922 -8.3597 -7.4900 LDB: ============= START OF LOAD BALANCING ============== 53715.5 LDB: ============== END OF LOAD BALANCING =============== 53715.5 LDB: =============== DONE WITH MIGRATION ================ 53715.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53715.9 LDB: Largest compute 782 load 0.043590 is 13.2% of average load 0.329826 LDB: Average compute 0.012477 is 3.8% of average load 0.329826 LDB: TIME 53715.9 LOAD: AVG 0.329826 MAX 0.353469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53715.9 LOAD: AVG 0.329826 MAX 0.353469 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53715.9 LOAD: AVG 0.329826 MAX 0.348453 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53715.9 LDB: =============== DONE WITH MIGRATION ================ 53715.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44239500 -440.856 -267.471 -38.7557 -267.471 -905.4 -224.669 -38.7557 -224.669 17.7778 GPRESSURE: 44239500 -447.277 -186.191 -234.758 -100.523 -639.337 -185.609 108.72 -56.663 -115.506 PRESSAVG: 44239500 -16.243 -27.4044 18.8065 -27.4044 -10.7582 23.7345 18.8065 23.7345 15.1537 GPRESSAVG: 44239500 -15.5244 -28.2519 18.0471 -25.9282 -9.7143 23.618 20.7729 21.849 15.1813 TIMING: 44239500 CPU: 53715.3, 0.00969838/step Wall: 53715.3, 0.00969838/step, 15.5187 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44239500 1895.2293 10406.0566 6894.9694 94.2129 -81402.5835 574.0591 0.0000 0.0000 24513.4760 -37024.5801 311.5204 -61538.0561 -36838.4708 311.1451 -442.8260 -400.7067 351495.1104 -3.9492 -3.3525 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 153.699 323.867 206.687 323.867 59.7623 31.0012 206.687 31.0012 264.838 GPRESSURE: 44240000 204.614 261.932 218.392 208.255 107.672 159.409 246.256 55.7203 164.588 PRESSAVG: 44240000 21.4982 1.00171 49.1327 1.00171 10.8022 6.92787 49.1327 6.92787 2.79309 GPRESSAVG: 44240000 20.6826 1.63052 49.8881 1.7775 10.8375 3.97426 49.2838 8.8547 2.67027 TIMING: 44240000 CPU: 53720.3, 0.0100434/step Wall: 53720.3, 0.0100434/step, 16.0695 hours remaining, 3945.199219 MB of memory 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 1901.9296 10377.5013 6904.7615 76.0685 -81701.8689 782.0371 0.0000 0.0000 24324.4611 -37335.1098 309.1184 -61659.5709 -37152.7890 310.2364 159.4331 158.9577 351554.0734 11.6978 11.3968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44240000 PRESSURE: 44240500 41.326 -94.5215 388.24 -94.5215 -508.046 276.504 388.24 276.504 248.987 GPRESSURE: 44240500 72.0735 -45.5434 281.548 205.7 -456.268 281.737 367.595 183.062 193.755 PRESSAVG: 44240500 24.009 -5.73088 -60.5135 -5.73088 -40.2867 -11.2496 -60.5135 -11.2496 -4.10011 GPRESSAVG: 44240500 23.5809 -8.17065 -59.654 -5.42164 -40.0749 -9.57907 -59.6181 -11.4533 -4.60302 TIMING: 44240500 CPU: 53725.2, 0.00973976/step Wall: 53725.2, 0.00973976/step, 15.5823 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44240500 1867.6626 10387.7348 6867.5906 86.9027 -81508.6562 677.0908 0.0000 0.0000 24586.4616 -37035.2131 312.4480 -61621.6747 -36858.6477 309.8794 -72.5777 -63.4799 351637.6557 -6.7926 -7.0323 LDB: ============= START OF LOAD BALANCING ============== 53731.2 LDB: ============== END OF LOAD BALANCING =============== 53731.2 LDB: =============== DONE WITH MIGRATION ================ 53731.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53731.6 LDB: Largest compute 2515 load 0.041092 is 12.5% of average load 0.327996 LDB: Average compute 0.012412 is 3.8% of average load 0.327996 LDB: TIME 53731.6 LOAD: AVG 0.327996 MAX 0.350746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53731.6 LOAD: AVG 0.327996 MAX 0.350746 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53731.6 LOAD: AVG 0.327996 MAX 0.347275 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53731.6 LDB: =============== DONE WITH MIGRATION ================ 53731.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44241000 99.9833 115.997 314.585 115.997 -392.213 197.093 314.585 197.093 -347.74 GPRESSURE: 44241000 2.26739 135.603 312.995 196.965 -286.281 142.608 224.259 237.448 -246.376 PRESSAVG: 44241000 3.52523 -26.2381 41.8246 -26.2381 -44.2614 39.6482 41.8246 39.6482 31.2238 GPRESSAVG: 44241000 2.56456 -25.9634 41.2515 -26.5867 -43.6025 39.86 43.0646 38.6016 31.7167 TIMING: 44241000 CPU: 53730, 0.009737/step Wall: 53730, 0.009737/step, 15.5765 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44241000 1952.7133 10529.9947 6934.2657 85.0698 -81473.6592 706.9913 0.0000 0.0000 24389.1118 -36875.5127 309.9400 -61264.6245 -36693.6626 310.3621 -213.3235 -176.7966 351223.2488 -3.1708 -3.1071 PRESSURE: 44241500 5.31492 30.4709 413.374 30.4709 -43.8941 100.168 413.374 100.168 450.542 GPRESSURE: 44241500 0.254887 90.4821 591.653 -84.7366 14.8076 8.96122 86.5437 225.351 482.936 PRESSAVG: 44241500 46.4662 42.1754 -12.3279 42.1754 -30.0542 -1.33356 -12.3279 -1.33356 -7.80879 GPRESSAVG: 44241500 47.5863 40.956 -13.1214 42.0823 -30.9468 -1.14829 -12.8438 -0.888166 -8.96408 TIMING: 44241500 CPU: 53734.9, 0.00970383/step Wall: 53734.9, 0.00970383/step, 15.5221 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44241500 1900.2509 10378.7378 6861.7655 93.1147 -81321.5273 646.6639 0.0000 0.0000 24482.2813 -36958.7132 311.1240 -61440.9945 -36775.2998 310.8226 137.3208 165.9996 351053.8425 2.8677 2.5585 PRESSURE: 44242000 -377.608 329.014 94.782 329.014 -243.952 80.1424 94.782 80.1424 -31.6123 GPRESSURE: 44242000 -271.767 267.696 11.4383 211.64 -244.964 191.523 29.9109 207.895 -70.626 PRESSAVG: 44242000 25.0354 29.2385 24.4044 29.2385 51.9739 -14.3981 24.4044 -14.3981 11.0695 GPRESSAVG: 44242000 25.6595 30.0873 25.8289 30.1399 52.1196 -14.3794 25.0943 -15.4267 11.6764 TIMING: 44242000 CPU: 53739.7, 0.00970141/step Wall: 53739.7, 0.00970141/step, 15.5169 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44242000 1914.0042 10265.9594 6822.5240 81.7092 -81462.2101 584.9463 0.0000 0.0000 24579.2092 -37213.8578 312.3558 -61793.0670 -37037.3194 310.3662 -217.7243 -195.7855 351240.3534 29.3596 29.8185 PRESSURE: 44242500 -367.511 83.0424 -85.7527 83.0424 153.26 28.7126 -85.7527 28.7126 127.7 GPRESSURE: 44242500 -337.529 246.525 -84.6766 208.038 261.309 -52.5647 -12.6091 205.489 60.5793 PRESSAVG: 44242500 53.9366 36.825 -9.34223 36.825 -50.1704 -6.23622 -9.34223 -6.23622 9.61703 GPRESSAVG: 44242500 53.7855 36.1966 -11.3765 37.4062 -52.454 -7.33722 -8.90634 -4.75729 9.12053 TIMING: 44242500 CPU: 53744.6, 0.00969241/step Wall: 53744.6, 0.00969241/step, 15.5011 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44242500 1906.0426 10399.0091 6845.0415 97.2526 -81302.8836 594.3199 0.0000 0.0000 24550.8512 -36910.3666 311.9954 -61461.2178 -36722.6277 310.2482 -28.8504 -5.2136 349928.3388 4.4611 3.4840 LDB: ============= START OF LOAD BALANCING ============== 53746.8 LDB: ============== END OF LOAD BALANCING =============== 53746.8 LDB: =============== DONE WITH MIGRATION ================ 53746.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53747.1 LDB: Largest compute 2515 load 0.047245 is 14.3% of average load 0.331185 LDB: Average compute 0.012495 is 3.8% of average load 0.331185 LDB: TIME 53747.1 LOAD: AVG 0.331185 MAX 0.355821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53747.2 LOAD: AVG 0.331185 MAX 0.355821 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53747.2 LOAD: AVG 0.331185 MAX 0.350808 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53747.2 LDB: =============== DONE WITH MIGRATION ================ 53747.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44243000 -361.995 -237.79 -156.418 -237.79 -249.587 211.72 -156.418 211.72 -38.6227 GPRESSURE: 44243000 -249.8 -141.786 -122.384 -298.354 -246.123 -31.9345 -248.643 242.707 -108.14 PRESSAVG: 44243000 45.5646 -25.2809 -50.1324 -25.2809 -24.5646 -95.2738 -50.1324 -95.2738 14.6645 GPRESSAVG: 44243000 46.4627 -24.3281 -50.4644 -25.6382 -25.8548 -94.6974 -47.5975 -96.1255 14.7008 TIMING: 44243000 CPU: 53749.4, 0.00971299/step Wall: 53749.4, 0.00971299/step, 15.5327 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44243000 1940.2485 10341.7291 6889.9208 84.2958 -81515.0837 531.6126 0.0000 0.0000 24544.1340 -37183.1428 311.9100 -61727.2768 -37000.6930 310.8872 -216.7349 -201.3546 349015.4054 11.8881 11.7696 PRESSURE: 44243500 258.482 -4.15082 -123.377 -4.15082 233.918 -60.4222 -123.377 -60.4222 -344.397 GPRESSURE: 44243500 276.01 157.279 -26.9342 34.2162 245.133 33.3762 -128.866 35.3638 -371.166 PRESSAVG: 44243500 2.27818 34.2133 21.2092 34.2133 16.3362 -56.7225 21.2092 -56.7225 22.1114 GPRESSAVG: 44243500 2.66508 35.171 20.7112 33.7972 16.0144 -56.1385 22.6584 -56.82 21.3889 TIMING: 44243500 CPU: 53754.3, 0.00971781/step Wall: 53754.3, 0.00971781/step, 15.5391 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44243500 1916.2701 10441.4516 6879.5748 102.7389 -81659.4925 683.8498 0.0000 0.0000 24298.3286 -37337.2787 308.7863 -61635.6073 -37168.1123 309.3283 49.3345 49.9925 349773.2239 13.5753 13.3561 PRESSURE: 44244000 -171.414 -534.816 -108.208 -534.816 -278.685 -135.33 -108.208 -135.33 -84.4925 GPRESSURE: 44244000 -271.229 -342.989 -184.593 -308.011 -26.0562 -166.225 13.6584 -70.6857 -96.0521 PRESSAVG: 44244000 -3.03958 34.1143 34.5667 34.1143 -19.6053 -6.32858 34.5667 -6.32858 -16.9646 GPRESSAVG: 44244000 -3.03482 35.1293 33.9646 35.6138 -17.8478 -7.92562 33.0238 -5.38615 -16.1444 TIMING: 44244000 CPU: 53759.2, 0.00974544/step Wall: 53759.2, 0.00974544/step, 15.5819 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44244000 1941.8345 10446.0470 6851.2285 88.7480 -81534.7562 533.9653 0.0000 0.0000 24265.9145 -37407.0184 308.3744 -61672.9328 -37230.0308 309.7373 -178.1972 -131.1125 349537.6937 -13.2032 -12.3423 LDB: ============= START OF LOAD BALANCING ============== 53762.3 LDB: ============== END OF LOAD BALANCING =============== 53762.3 LDB: =============== DONE WITH MIGRATION ================ 53762.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53762.7 LDB: Largest compute 2515 load 0.045805 is 13.9% of average load 0.330668 LDB: Average compute 0.012489 is 3.8% of average load 0.330668 LDB: TIME 53762.7 LOAD: AVG 0.330668 MAX 0.354005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53762.7 LOAD: AVG 0.330668 MAX 0.354005 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53762.7 LOAD: AVG 0.330668 MAX 0.350338 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53762.7 LDB: =============== DONE WITH MIGRATION ================ 53762.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44244500 275.577 -186.68 -187.452 -186.68 252.779 159.539 -187.452 159.539 -109.507 GPRESSURE: 44244500 357.823 -55.967 -155.916 -67.8982 142.933 -35.5649 -89.8763 267.655 -68.8667 PRESSAVG: 44244500 -36.9856 -0.749503 40.8167 -0.749503 5.56142 -60.5674 40.8167 -60.5674 -18.3922 GPRESSAVG: 44244500 -36.4755 0.12201 42.0376 1.56728 5.47755 -61.8208 42.3441 -60.3431 -17.4149 TIMING: 44244500 CPU: 53764, 0.00977655/step Wall: 53764, 0.00977655/step, 15.6303 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44244500 1902.3047 10323.2744 6854.6078 89.2605 -81683.6626 735.1621 0.0000 0.0000 24363.0572 -37415.9959 309.6089 -61779.0532 -37232.2294 309.2824 139.6165 143.9629 350949.5314 -16.6055 -16.1376 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 105.694 -148.484 104.329 -148.484 -89.4751 79.8303 104.329 79.8303 268.881 GPRESSURE: 44245000 173.238 147.168 184.902 -81.049 -16.8012 -18.6431 124.513 -61.5066 261.496 PRESSAVG: 44245000 -13.4224 -21.6152 10.263 -21.6152 9.78131 -49.365 10.263 -49.365 0.423342 GPRESSAVG: 44245000 -12.68 -20.3306 11.8914 -21.6869 9.57298 -49.1352 10.6496 -48.2264 2.32183 TIMING: 44245000 CPU: 53768.9, 0.00977329/step Wall: 53768.9, 0.00977329/step, 15.6237 hours remaining, 3945.199219 MB of memory 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 1849.2407 10304.2942 6871.8269 88.2791 -81394.7162 466.4968 0.0000 0.0000 24329.5461 -37485.0325 309.1830 -61814.5785 -37316.7724 308.4108 95.0333 139.3112 350335.2782 -1.0726 -0.2617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44245000 PRESSURE: 44245500 -467.426 83.4902 -156.204 83.4902 -132.551 -161.243 -156.204 -161.243 265.7 GPRESSURE: 44245500 -340.832 147.185 -141.742 22.9986 -120.31 -115.278 -174.5 -292.332 208.44 PRESSAVG: 44245500 11.0307 -1.04264 -36.351 -1.04264 23.0048 -33.6433 -36.351 -33.6433 16.6959 GPRESSAVG: 44245500 10.1412 -2.28849 -37.3785 -2.84321 22.7994 -32.2362 -34.8415 -33.0525 16.4915 TIMING: 44245500 CPU: 53773.8, 0.00968037/step Wall: 53773.8, 0.00968037/step, 15.4738 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44245500 1899.9134 10356.0695 6894.2903 90.5547 -81342.5963 498.2444 0.0000 0.0000 24380.9865 -37222.5375 309.8367 -61603.5240 -37042.1491 308.7066 -111.4256 -84.2343 350248.6411 16.9105 16.4774 LDB: ============= START OF LOAD BALANCING ============== 53777.9 LDB: ============== END OF LOAD BALANCING =============== 53777.9 LDB: =============== DONE WITH MIGRATION ================ 53777.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53778.3 LDB: Largest compute 2515 load 0.045481 is 13.8% of average load 0.330041 LDB: Average compute 0.012472 is 3.8% of average load 0.330041 LDB: TIME 53778.3 LOAD: AVG 0.330041 MAX 0.352654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53778.3 LOAD: AVG 0.330041 MAX 0.352654 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53778.3 LOAD: AVG 0.330041 MAX 0.349488 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53778.3 LDB: =============== DONE WITH MIGRATION ================ 53778.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44246000 242.425 8.57055 34.8162 8.57055 -189.674 -291.609 34.8162 -291.609 365.391 GPRESSURE: 44246000 165.913 115.044 -70.4624 34.1226 -32.649 -312.349 98.316 -253.567 328.554 PRESSAVG: 44246000 -69.7514 -27.4484 5.68251 -27.4484 97.6667 -92.0742 5.68251 -92.0742 -25.3287 GPRESSAVG: 44246000 -69.7759 -27.489 4.56214 -25.9814 98.7158 -91.0146 6.64327 -92.6354 -25.4874 TIMING: 44246000 CPU: 53778.6, 0.00974652/step Wall: 53778.6, 0.00974652/step, 15.5782 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44246000 1902.0611 10384.8113 6830.7393 92.3469 -81491.6205 735.2374 0.0000 0.0000 24444.7462 -37101.6783 310.6470 -61546.4245 -36925.0838 309.9129 139.3808 153.9395 351250.9731 0.8622 1.1508 PRESSURE: 44246500 203.697 179.362 262.19 179.362 379.926 -236.185 262.19 -236.185 45.8156 GPRESSURE: 44246500 68.7251 144.638 164.668 20.8459 583.554 -242.233 303.088 -212.937 65.8529 PRESSAVG: 44246500 -30.5459 -5.31874 -59.2023 -5.31874 30.7591 16.8785 -59.2023 16.8785 35.1268 GPRESSAVG: 44246500 -30.7125 -6.42502 -57.1439 -5.89473 28.8809 16.1885 -60.9629 17.0158 36.0432 TIMING: 44246500 CPU: 53783.5, 0.00962983/step Wall: 53783.5, 0.00962983/step, 15.3903 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44246500 1879.2647 10328.5964 6794.9702 81.6856 -81572.1047 695.5732 0.0000 0.0000 24446.9906 -37345.0240 310.6755 -61792.0146 -37174.5961 309.7185 209.8129 239.3772 349819.4457 11.7800 11.4038 PRESSURE: 44247000 -235.209 128.254 226.9 128.254 24.1881 -457.604 226.9 -457.604 -254.396 GPRESSURE: 44247000 -114.35 223.236 177.578 -74.7756 44.3423 -412.74 288.368 -227.505 -335.103 PRESSAVG: 44247000 -1.78173 2.63708 12.9701 2.63708 8.80583 -36.9316 12.9701 -36.9316 -1.19444 GPRESSAVG: 44247000 -0.769427 3.63094 12.4836 2.9301 8.56021 -36.4104 14.6798 -36.895 -2.2786 TIMING: 44247000 CPU: 53788.3, 0.00975525/step Wall: 53788.3, 0.00975525/step, 15.5894 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44247000 1878.2144 10447.0828 6885.8000 94.7291 -81481.9262 520.6320 0.0000 0.0000 24565.0278 -37090.4401 312.1756 -61655.4679 -36911.7342 309.1340 -155.1391 -135.0369 349301.3150 1.9432 1.8374 LDB: ============= START OF LOAD BALANCING ============== 53793.4 LDB: ============== END OF LOAD BALANCING =============== 53793.4 LDB: =============== DONE WITH MIGRATION ================ 53793.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53793.8 LDB: Largest compute 2515 load 0.045747 is 13.9% of average load 0.329343 LDB: Average compute 0.012463 is 3.8% of average load 0.329343 LDB: TIME 53793.8 LOAD: AVG 0.329343 MAX 0.350535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53793.8 LOAD: AVG 0.329343 MAX 0.350535 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53793.8 LOAD: AVG 0.329343 MAX 0.346173 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53793.8 LDB: =============== DONE WITH MIGRATION ================ 53793.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44247500 178.58 17.7924 -340.906 17.7924 369.299 -242.354 -340.906 -242.354 429.98 GPRESSURE: 44247500 281.927 63.1183 -164.384 176.387 367.52 -217.683 -184.458 -202.594 399.582 PRESSAVG: 44247500 -11.9528 14.422 -37.0284 14.422 28.0618 -54.1888 -37.0284 -54.1888 -10.0817 GPRESSAVG: 44247500 -11.6388 12.9585 -36.837 14.2623 26.6264 -54.0712 -37.2651 -53.7431 -11.7685 TIMING: 44247500 CPU: 53793.2, 0.00971085/step Wall: 53793.2, 0.00971085/step, 15.5171 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44247500 1892.6137 10258.4429 6904.2857 89.7459 -81937.1603 1062.5116 0.0000 0.0000 24472.3314 -37257.2291 310.9976 -61729.5605 -37078.5347 309.9166 325.9528 349.6761 349982.1353 2.0091 1.0730 PRESSURE: 44248000 227.038 146.676 63.4929 146.676 -143.635 4.82426 63.4929 4.82426 -97.9069 GPRESSURE: 44248000 301.539 -2.76344 125.219 211.059 -72.3785 76.9126 -18.1394 -35.3115 -168.969 PRESSAVG: 44248000 -34.1224 25.3202 8.91431 25.3202 2.7512 4.56866 8.91431 4.56866 -0.763395 GPRESSAVG: 44248000 -36.3761 26.051 9.29701 25.3288 2.39736 4.39297 8.13627 2.07438 -1.33635 TIMING: 44248000 CPU: 53798, 0.00969012/step Wall: 53798, 0.00969011/step, 15.4826 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44248000 1901.0977 10424.2965 6894.1956 95.5263 -81462.7977 563.2293 0.0000 0.0000 24517.4664 -37066.9859 311.5712 -61584.4522 -36892.9615 309.8561 -4.8348 20.0638 350282.8689 -10.7115 -11.7717 PRESSURE: 44248500 -271.503 281.46 140.981 281.46 -141.406 -290.14 140.981 -290.14 242.179 GPRESSURE: 44248500 -298.688 198.574 102.711 290.061 -3.7406 -142.578 59.1781 -88.1073 191.813 PRESSAVG: 44248500 -49.1014 25.3112 17.6609 25.3112 -16.8374 56.9294 17.6609 56.9294 9.87504 GPRESSAVG: 44248500 -47.2306 24.8076 17.8767 26.8844 -17.1509 56.0945 17.8389 58.9955 10.1975 TIMING: 44248500 CPU: 53802.9, 0.00964687/step Wall: 53802.9, 0.00964687/step, 15.4122 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44248500 1878.5936 10313.7669 6874.3366 84.8473 -81567.2869 783.5556 0.0000 0.0000 24142.4224 -37489.7645 306.8050 -61632.1869 -37294.0957 310.0188 -56.9099 -36.8718 349287.1848 -18.6879 -18.0613 LDB: ============= START OF LOAD BALANCING ============== 53808.9 LDB: ============== END OF LOAD BALANCING =============== 53808.9 LDB: =============== DONE WITH MIGRATION ================ 53808.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53809.3 LDB: Largest compute 2515 load 0.043067 is 13.0% of average load 0.330831 LDB: Average compute 0.012493 is 3.8% of average load 0.330831 LDB: TIME 53809.3 LOAD: AVG 0.330831 MAX 0.355004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53809.3 LOAD: AVG 0.330831 MAX 0.355004 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53809.3 LOAD: AVG 0.330831 MAX 0.350492 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53809.3 LDB: =============== DONE WITH MIGRATION ================ 53809.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44249000 454.185 182.343 -18.7165 182.343 -105.591 82.9736 -18.7165 82.9736 -209.376 GPRESSURE: 44249000 435.695 284.599 240.229 93.0526 -113.115 112.853 -213.198 177.649 -116.452 PRESSAVG: 44249000 -49.2961 -7.94665 42.7232 -7.94665 21.9466 7.37421 42.7232 7.37421 4.60286 GPRESSAVG: 44249000 -50.0963 -8.05098 41.9165 -6.6259 24.7571 8.51535 42.7919 5.08712 6.43815 TIMING: 44249000 CPU: 53807.7, 0.00977028/step Wall: 53807.7, 0.00977028/step, 15.608 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44249000 1926.4020 10467.0788 6866.9247 99.8380 -81452.1586 606.0545 0.0000 0.0000 24311.9622 -37173.8985 308.9596 -61485.8607 -37001.7857 309.1681 46.4063 68.7091 348082.0456 -7.5822 -6.3004 PRESSURE: 44249500 -149.112 195.945 -60.2269 195.945 50.7232 88.9307 -60.2269 88.9307 -19.3631 GPRESSURE: 44249500 -125.116 406.368 -107.485 93.2768 62.123 99.8727 128.581 237.543 11.3699 PRESSAVG: 44249500 -77.3916 62.5312 2.54493 62.5312 52.6979 2.78649 2.54493 2.78649 7.27445 GPRESSAVG: 44249500 -76.2722 61.5675 1.86628 60.7499 54.4523 2.43307 5.17228 4.52204 7.77223 TIMING: 44249500 CPU: 53812.6, 0.00966889/step Wall: 53812.6, 0.0096689/step, 15.4447 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44249500 1931.2614 10375.8829 6854.3797 87.0766 -81398.8127 543.2883 0.0000 0.0000 24445.6006 -37161.3232 310.6579 -61606.9238 -36977.0282 310.4503 -39.2508 -17.2078 349954.0132 -5.8064 -4.6826 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 -1026.53 -191.133 486.195 -191.133 -524.341 298.647 486.195 298.647 -141.3 GPRESSURE: 44250000 -930.247 18.9572 541.993 -73.5934 -388.173 292.319 292.919 317.843 -174.429 PRESSAVG: 44250000 -43.1139 42.3333 -20.1543 42.3333 25.6357 10.1779 -20.1543 10.1779 3.1459 GPRESSAVG: 44250000 -43.3204 41.1858 -19.4737 43.3399 24.7581 10.3367 -19.5722 10.877 5.21211 TIMING: 44250000 CPU: 53817.4, 0.00971607/step Wall: 53817.4, 0.00971607/step, 15.5187 hours remaining, 3945.199219 MB of memory 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 1974.6620 10396.7251 6830.2598 86.7859 -81367.5370 564.0000 0.0000 0.0000 24325.7408 -37189.3635 309.1347 -61515.1043 -37016.8680 310.4261 -564.0563 -497.6162 350461.8489 -4.7774 -4.4501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44250000 PRESSURE: 44250500 -384.272 157.049 26.3235 157.049 -415.091 -126.759 26.3235 -126.759 529.868 GPRESSURE: 44250500 -254.935 170.129 -73.4699 60.7612 -334.014 -47.9027 -47.3428 1.35038 399.274 PRESSAVG: 44250500 -42.3957 14.564 20.9876 14.564 96.8275 20.9228 20.9876 20.9228 16.0052 GPRESSAVG: 44250500 -41.6668 13.8289 22.597 13.4853 96.6895 18.427 20.528 21.9928 14.5797 TIMING: 44250500 CPU: 53822.2, 0.00961129/step Wall: 53822.2, 0.00961129/step, 15.35 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44250500 1856.8276 10426.2268 6896.4412 82.3684 -81177.9749 458.2739 0.0000 0.0000 24405.6871 -37052.1500 310.1506 -61457.8370 -36875.9380 310.2153 -89.8314 -63.2250 349422.9142 23.4790 23.2008 LDB: ============= START OF LOAD BALANCING ============== 53824.4 LDB: ============== END OF LOAD BALANCING =============== 53824.4 LDB: =============== DONE WITH MIGRATION ================ 53824.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53824.8 LDB: Largest compute 2515 load 0.045130 is 13.7% of average load 0.328776 LDB: Average compute 0.012470 is 3.8% of average load 0.328776 LDB: TIME 53824.8 LOAD: AVG 0.328776 MAX 0.357652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53824.8 LOAD: AVG 0.328776 MAX 0.357652 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53824.8 LOAD: AVG 0.328776 MAX 0.348304 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53824.8 LDB: =============== DONE WITH MIGRATION ================ 53824.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44251000 -558.146 -108.608 343.719 -108.608 -585.894 76.5158 343.719 76.5158 68.5309 GPRESSURE: 44251000 -628.153 -10.0602 329.413 -150.662 -496.566 -91.4877 173.265 -174.045 114.205 PRESSAVG: 44251000 -40.3328 -3.31662 39.0786 -3.31662 39.2533 -6.69182 39.0786 -6.69182 2.10341 GPRESSAVG: 44251000 -41.2954 -1.40606 39.2095 -2.99182 36.7643 -5.53345 37.9143 -7.65725 3.34501 TIMING: 44251000 CPU: 53827.1, 0.00968352/step Wall: 53827.1, 0.00968352/step, 15.4641 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44251000 1905.9661 10366.7082 6882.4221 103.2910 -81475.9044 543.6546 0.0000 0.0000 24456.4010 -37217.4613 310.7951 -61673.8623 -37038.3654 309.7822 -358.5032 -336.8378 350143.4611 0.3413 -0.3954 PRESSURE: 44251500 -322.454 -58.6576 -371.531 -58.6576 -394.726 -239.043 -371.531 -239.043 -308.645 GPRESSURE: 44251500 -393.824 -112.755 -454.445 -115.347 -392.169 -223.166 -189.873 -229.152 -278.02 PRESSAVG: 44251500 -4.56275 28.3549 -78.5442 28.3549 -39.1433 -3.22582 -78.5442 -3.22582 -9.10033 GPRESSAVG: 44251500 -4.56157 29.0025 -76.81 30.1341 -38.06 -3.19708 -79.8598 -3.00196 -9.75075 TIMING: 44251500 CPU: 53831.9, 0.00965534/step Wall: 53831.9, 0.00965534/step, 15.4177 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44251500 1937.8332 10425.8301 6851.0835 81.6799 -81192.7081 342.8450 0.0000 0.0000 24430.9025 -37122.5340 310.4711 -61553.4364 -36944.9692 310.5625 -341.9419 -354.6713 349164.4334 -17.6021 -17.4575 PRESSURE: 44252000 -64.976 232.096 -520.062 232.096 -471.062 225.877 -520.062 225.877 162.555 GPRESSURE: 44252000 -71.1286 190.881 -490.243 55.2808 -305.36 158.515 -574.831 106.989 -11.5736 PRESSAVG: 44252000 -34.1174 16.7231 -87.2261 16.7231 2.8962 -23.8648 -87.2261 -23.8648 21.5021 GPRESSAVG: 44252000 -33.6825 16.677 -87.2583 16.2933 3.6234 -24.2469 -87.1712 -24.9961 21.7627 TIMING: 44252000 CPU: 53836.7, 0.00961936/step Wall: 53836.7, 0.00961936/step, 15.3589 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44252000 1887.5427 10382.6964 6821.5792 96.2759 -81388.7428 355.4856 0.0000 0.0000 24479.8653 -37365.2976 311.0933 -61845.1629 -37179.1295 309.6592 -124.4942 -129.3542 347330.8073 -3.2397 -2.7655 LDB: ============= START OF LOAD BALANCING ============== 53839.9 LDB: ============== END OF LOAD BALANCING =============== 53839.9 LDB: =============== DONE WITH MIGRATION ================ 53839.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53840.3 LDB: Largest compute 2515 load 0.045715 is 13.8% of average load 0.330843 LDB: Average compute 0.012533 is 3.8% of average load 0.330843 LDB: TIME 53840.3 LOAD: AVG 0.330843 MAX 0.357955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53840.3 LOAD: AVG 0.330843 MAX 0.357955 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53840.3 LOAD: AVG 0.330843 MAX 0.349858 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53840.3 LDB: =============== DONE WITH MIGRATION ================ 53840.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44252500 357.44 -107.585 57.3689 -107.585 312.942 -433.296 57.3689 -433.296 -140.557 GPRESSURE: 44252500 396.044 -113.343 36.8549 -98.8639 217.612 -393.515 -49.5648 -434.551 -65.8955 PRESSAVG: 44252500 23.1054 5.38801 -7.1483 5.38801 4.51409 -42.114 -7.1483 -42.114 6.60641 GPRESSAVG: 44252500 23.6179 4.71952 -6.05551 6.24477 4.18359 -40.2227 -5.81731 -41.5233 6.45367 TIMING: 44252500 CPU: 53841.6, 0.00970823/step Wall: 53841.6, 0.00970823/step, 15.4995 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44252500 1888.4972 10393.4636 6890.9662 90.9731 -81693.8875 651.2544 0.0000 0.0000 24418.5975 -37360.1354 310.3147 -61778.7330 -37179.5626 309.0398 176.6081 182.5866 348954.9151 11.4086 11.4184 PRESSURE: 44253000 337.999 -240.233 -302.015 -240.233 615.69 241.177 -302.015 241.177 944.754 GPRESSURE: 44253000 410.463 -172.204 -172.943 -109.008 564.611 296.672 -416.404 344.203 955.468 PRESSAVG: 44253000 21.28 2.83791 -5.52382 2.83791 9.96687 29.6762 -5.52382 29.6762 31.2842 GPRESSAVG: 44253000 19.7814 1.28394 -6.76372 3.04635 9.54648 28.5943 -4.44065 31.1692 32.1488 TIMING: 44253000 CPU: 53846.4, 0.00969283/step Wall: 53846.4, 0.00969283/step, 15.4735 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44253000 1896.3527 10453.7841 6836.6742 95.5137 -81479.8757 813.4547 0.0000 0.0000 24399.9388 -36984.1576 310.0776 -61384.0963 -36815.7502 310.1820 632.8145 643.5141 349665.7211 20.8437 20.4922 PRESSURE: 44253500 -553.843 238.475 275.792 238.475 -267.885 100.5 275.792 100.5 -72.4331 GPRESSURE: 44253500 -487.769 214.99 157.131 285.273 -207.791 243.763 81.8817 100.51 -64.7512 PRESSAVG: 44253500 -60.0389 -25.0432 13.8939 -25.0432 4.38511 31.7536 13.8939 31.7536 11.4112 GPRESSAVG: 44253500 -58.9902 -23.9557 11.3109 -24.0767 4.41852 32.0151 13.8399 31.5008 11.8739 TIMING: 44253500 CPU: 53851.3, 0.0096974/step Wall: 53851.3, 0.0096974/step, 15.4795 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44253500 1952.0366 10484.7963 6856.4501 96.1812 -81154.7972 454.4807 0.0000 0.0000 24260.2528 -37050.5995 308.3024 -61310.8523 -36878.9383 310.1775 -298.0535 -253.4374 349954.5312 -14.7475 -14.2326 LDB: ============= START OF LOAD BALANCING ============== 53855.4 LDB: ============== END OF LOAD BALANCING =============== 53855.4 LDB: =============== DONE WITH MIGRATION ================ 53855.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53855.8 LDB: Largest compute 2515 load 0.048721 is 14.8% of average load 0.329039 LDB: Average compute 0.012483 is 3.8% of average load 0.329039 LDB: TIME 53855.8 LOAD: AVG 0.329039 MAX 0.359399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53855.8 LOAD: AVG 0.329039 MAX 0.359399 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53855.8 LOAD: AVG 0.329039 MAX 0.3486 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53855.8 LDB: =============== DONE WITH MIGRATION ================ 53855.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44254000 565.566 95.414 236.852 95.414 367.982 330.688 236.852 330.688 225.453 GPRESSURE: 44254000 440.367 123.787 238.97 318.013 480.72 456.584 187.527 309.739 200.825 PRESSAVG: 44254000 41.6934 16.2263 -54.2621 16.2263 11.4025 20.5597 -54.2621 20.5597 -17.2657 GPRESSAVG: 44254000 40.5764 15.6709 -49.8945 14.5316 11.9794 21.3866 -54.4504 19.9046 -17.5223 TIMING: 44254000 CPU: 53856.1, 0.00969384/step Wall: 53856.1, 0.00969384/step, 15.4724 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44254000 1959.4129 10532.0377 6870.1147 82.5931 -81515.6015 514.5281 0.0000 0.0000 24539.7586 -37017.1563 311.8544 -61556.9149 -36834.4196 310.6242 386.3337 373.9706 348606.4254 11.9434 11.6778 PRESSURE: 44254500 -62.0357 37.8882 111.044 37.8882 156.073 250.177 111.044 250.177 343.843 GPRESSURE: 44254500 -62.728 36.9789 86.5088 30.3179 196.867 302.582 148.709 366.852 376.934 PRESSAVG: 44254500 -62.0634 -0.879819 2.05887 -0.879819 90.1116 29.1585 2.05887 29.1585 4.55005 GPRESSAVG: 44254500 -61.8958 0.30346 1.94053 0.667926 89.698 29.6022 2.53233 30.237 5.27682 TIMING: 44254500 CPU: 53861, 0.00967842/step Wall: 53861, 0.00967843/step, 15.4465 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44254500 1886.6182 10288.8262 6854.9309 90.3151 -81366.9281 593.3841 0.0000 0.0000 24447.8847 -37204.9689 310.6869 -61652.8536 -37025.6639 309.5648 145.9600 170.3576 351049.6660 10.8661 11.0263 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 -398.306 -86.0601 67.1969 -86.0601 70.7606 -203.882 67.1969 -203.882 -332.228 GPRESSURE: 44255000 -359.08 -254.238 59.2726 -38.6632 71.7512 -365.427 4.35652 10.4407 -324.262 PRESSAVG: 44255000 -71.8502 -12.9593 25.0314 -12.9593 10.8677 24.2805 25.0314 24.2805 -1.59924 GPRESSAVG: 44255000 -71.3044 -11.6693 24.9002 -10.8656 12.3627 24.1195 24.9996 21.5979 -2.6188 TIMING: 44255000 CPU: 53865.8, 0.00967569/step Wall: 53865.8, 0.00967569/step, 15.4408 hours remaining, 3945.199219 MB of memory 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 1893.4340 10441.8701 6877.3233 95.9798 -81038.2474 370.6129 0.0000 0.0000 24357.5286 -37001.4987 309.5386 -61359.0273 -36828.8543 310.1200 -219.9243 -203.8636 349664.1188 -20.8606 -20.5202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44255000 LDB: ============= START OF LOAD BALANCING ============== 53870.9 LDB: ============== END OF LOAD BALANCING =============== 53870.9 LDB: =============== DONE WITH MIGRATION ================ 53870.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53871.3 LDB: Largest compute 2515 load 0.044643 is 13.5% of average load 0.330889 LDB: Average compute 0.012481 is 3.8% of average load 0.330889 LDB: TIME 53871.3 LOAD: AVG 0.330889 MAX 0.350402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53871.3 LOAD: AVG 0.330889 MAX 0.350402 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53871.3 LOAD: AVG 0.330889 MAX 0.350402 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53871.3 LDB: =============== DONE WITH MIGRATION ================ 53871.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44255500 -422.229 -176.119 -287.327 -176.119 333.742 -446.701 -287.327 -446.701 680.224 GPRESSURE: 44255500 -304.709 -215.715 -230.295 -205.442 303.348 -464.118 -341.502 -457.818 619.839 PRESSAVG: 44255500 40.0705 5.30051 -29.1147 5.30051 63.1454 -36.5111 -29.1147 -36.5111 9.61507 GPRESSAVG: 44255500 38.6337 5.35114 -28.2093 6.11461 63.0664 -37.2072 -28.7803 -36.3852 12.2351 TIMING: 44255500 CPU: 53870.7, 0.00973688/step Wall: 53870.7, 0.00973688/step, 15.5371 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44255500 1904.0404 10481.8569 6857.1743 85.3621 -81111.9236 610.3192 0.0000 0.0000 24372.1193 -36801.0514 309.7241 -61173.1707 -36635.9943 311.5136 197.2459 206.1595 349823.5866 37.6103 37.9784 PRESSURE: 44256000 -83.7668 245.95 459.468 245.95 83.8477 33.607 459.468 33.607 -203.607 GPRESSURE: 44256000 -40.3181 292.543 270.585 134.847 37.5694 37.3981 448.35 -115.662 -80.0499 PRESSAVG: 44256000 -13.3768 -30.1113 4.19806 -30.1113 -39.664 -35.9682 4.19806 -35.9682 19.619 GPRESSAVG: 44256000 -14.3277 -32.0168 4.53364 -31.1077 -39.4599 -36.246 6.22403 -34.7415 18.4222 TIMING: 44256000 CPU: 53875.5, 0.00967763/step Wall: 53875.5, 0.00967763/step, 15.4412 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44256000 1905.8100 10375.7283 6879.5561 94.2418 -81369.5937 545.0268 0.0000 0.0000 24469.7127 -37099.5180 310.9643 -61569.2307 -36931.2960 310.9801 -67.8419 -27.5995 349033.0081 -11.1406 -11.7885 PRESSURE: 44256500 120.831 161.471 -143.258 161.471 -588.544 105 -143.258 105 -114.538 GPRESSURE: 44256500 128.207 159.873 -354.084 163.411 -523.09 170.809 -128.073 153.394 -166.483 PRESSAVG: 44256500 -33.6162 33.3124 -37.352 33.3124 -2.62711 -36.3834 -37.352 -36.3834 -22.8206 GPRESSAVG: 44256500 -34.0855 33.7854 -37.0845 35.1645 -2.99548 -36.0489 -35.6623 -36.3577 -23.7326 TIMING: 44256500 CPU: 53880.3, 0.00967369/step Wall: 53880.3, 0.00967369/step, 15.4336 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44256500 1920.0317 10458.9172 6873.6036 79.2239 -81443.7317 569.9077 0.0000 0.0000 24145.1280 -37396.9196 306.8394 -61542.0476 -37227.8822 309.7292 -194.0837 -187.1222 350918.6886 -19.6880 -20.2712 LDB: ============= START OF LOAD BALANCING ============== 53886.4 LDB: ============== END OF LOAD BALANCING =============== 53886.4 LDB: =============== DONE WITH MIGRATION ================ 53886.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53886.8 LDB: Largest compute 95 load 0.046204 is 14.0% of average load 0.329822 LDB: Average compute 0.012437 is 3.8% of average load 0.329822 LDB: TIME 53886.8 LOAD: AVG 0.329822 MAX 0.352607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53886.8 LOAD: AVG 0.329822 MAX 0.352607 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53886.8 LOAD: AVG 0.329822 MAX 0.348976 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53886.8 LDB: =============== DONE WITH MIGRATION ================ 53886.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44257000 17.9467 542.147 -138.052 542.147 191.501 -45.9418 -138.052 -45.9418 239.326 GPRESSURE: 44257000 73.5426 596.838 -191.026 493.734 155.253 -1.20792 127.167 98.9721 300.138 PRESSAVG: 44257000 -15.2914 33.9983 -8.20751 33.9983 -49.2015 -3.16935 -8.20751 -3.16935 15.8342 GPRESSAVG: 44257000 -13.9483 36.2659 -7.75269 34.0517 -49.0913 -3.83997 -8.84467 -3.53544 17.2593 TIMING: 44257000 CPU: 53885.2, 0.00975795/step Wall: 53885.2, 0.00975795/step, 15.5666 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44257000 1923.3545 10432.1924 6855.7628 89.2867 -81347.5982 550.6510 0.0000 0.0000 24263.7629 -37232.5879 308.3471 -61496.3508 -37056.2603 308.5184 149.5915 176.3112 349274.2431 -16.2196 -15.2601 PRESSURE: 44257500 -137.801 0.790971 -88.262 0.790971 -437.675 217.835 -88.262 217.835 586.663 GPRESSURE: 44257500 -72.0694 -91.6731 -76.3705 198.384 -292.683 107.207 17.8881 157.983 446.644 PRESSAVG: 44257500 -37.183 45.2633 -9.06408 45.2633 48.5878 7.7257 -9.06408 7.7257 -1.81381 GPRESSAVG: 44257500 -38.1046 43.9663 -10.8476 45.2205 48.1565 6.74842 -9.2194 6.00749 -3.21102 TIMING: 44257500 CPU: 53890.1, 0.00975554/step Wall: 53890.1, 0.00975554/step, 15.5614 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44257500 1920.6419 10446.1018 6865.3767 92.4236 -81264.2448 518.1090 0.0000 0.0000 24326.4302 -37095.1616 309.1434 -61421.5918 -36911.0923 310.0869 3.7291 27.2973 349710.0164 3.1970 2.2803 PRESSURE: 44258000 -520.085 141.109 -59.2164 141.109 147.171 192.02 -59.2164 192.02 287.909 GPRESSURE: 44258000 -436.956 173.01 -152.507 397.98 235.782 176.046 77.948 62.6514 150.32 PRESSAVG: 44258000 -122.229 7.20641 74.5871 7.20641 54.5933 -27.5017 74.5871 -27.5017 -8.36608 GPRESSAVG: 44258000 -122.331 5.68194 75.4873 7.35297 53.5235 -26.6589 76.2895 -27.4541 -8.22975 TIMING: 44258000 CPU: 53894.9, 0.00961642/step Wall: 53894.9, 0.00961642/step, 15.3382 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44258000 1942.5723 10351.3580 6900.9250 101.0301 -81420.8485 611.1014 0.0000 0.0000 24416.0221 -37097.8396 310.2820 -61513.8617 -36916.5627 310.2457 -28.3351 -16.9513 349969.4615 -25.3338 -25.6790 PRESSURE: 44258500 -389.171 45.6404 -172.051 45.6404 -1.16193 709.284 -172.051 709.284 -41.0935 GPRESSURE: 44258500 -387.206 91.4144 -153.145 47.4239 69.4126 804.947 3.84744 450.12 -31.8974 PRESSAVG: 44258500 34.2398 -13.0183 -28.1597 -13.0183 8.78565 28.4841 -28.1597 28.4841 37.1384 GPRESSAVG: 44258500 34.7067 -13.2452 -27.0026 -12.4986 7.74445 28.0942 -28.025 28.0154 38.1164 TIMING: 44258500 CPU: 53899.7, 0.0095999/step Wall: 53899.7, 0.0095999/step, 15.3105 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44258500 1935.4271 10497.8973 6921.5006 86.9698 -81285.9313 589.2720 0.0000 0.0000 24398.6323 -36856.2323 310.0610 -61254.8646 -36678.5957 310.8085 -143.8090 -116.5635 350509.7902 26.7213 26.8558 LDB: ============= START OF LOAD BALANCING ============== 53901.9 LDB: ============== END OF LOAD BALANCING =============== 53901.9 LDB: =============== DONE WITH MIGRATION ================ 53901.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53902.3 LDB: Largest compute 95 load 0.043675 is 13.3% of average load 0.329556 LDB: Average compute 0.012471 is 3.8% of average load 0.329556 LDB: TIME 53902.3 LOAD: AVG 0.329556 MAX 0.371409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53902.3 LOAD: AVG 0.329556 MAX 0.371409 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53902.3 LOAD: AVG 0.329556 MAX 0.348593 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53902.3 LDB: =============== DONE WITH MIGRATION ================ 53902.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44259000 497.162 203.925 17.3752 203.925 -118.02 70.5804 17.3752 70.5804 542.822 GPRESSURE: 44259000 389.465 -47.5274 -51.7265 115.164 91.2512 90.608 -49.688 -34.3923 501.568 PRESSAVG: 44259000 -74.1769 -47.9995 36.1986 -47.9995 83.6146 53.0012 36.1986 53.0012 -34.0335 GPRESSAVG: 44259000 -72.4052 -45.7168 33.9882 -49.2623 82.4506 54.5832 37.1987 51.7755 -31.6956 TIMING: 44259000 CPU: 53904.6, 0.00972747/step Wall: 53904.6, 0.00972748/step, 15.5126 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44259000 1949.1828 10499.4240 6893.8161 87.2845 -81552.2930 644.2246 0.0000 0.0000 24250.1445 -37228.2165 308.1740 -61478.3610 -37058.9814 310.0351 307.3213 327.4282 349453.5107 -8.1986 -7.2167 PRESSURE: 44259500 263.517 -116.089 -160.344 -116.089 -185.803 -433.92 -160.344 -433.92 359.484 GPRESSURE: 44259500 200.575 -92.0641 -189.254 -196.965 -159.408 -372.6 -235.122 -395.844 416.435 PRESSAVG: 44259500 -6.78403 -14.6152 17.0085 -14.6152 56.7299 -42.4235 17.0085 -42.4235 -5.37134 GPRESSAVG: 44259500 -5.80576 -13.9365 17.6941 -14.5865 53.277 -44.2502 16.7092 -41.1457 -6.86728 TIMING: 44259500 CPU: 53909.4, 0.00973886/step Wall: 53909.4, 0.00973886/step, 15.5294 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44259500 1871.5834 10345.7247 6875.3152 94.3237 -81847.8576 887.1774 0.0000 0.0000 24681.1905 -37092.5428 313.6518 -61773.7332 -36906.2163 310.1954 145.7325 152.5343 350008.8965 14.8582 13.5346 WRITING COORDINATES TO DCD FILE AT STEP 44260000 WRITING COORDINATES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44260000 -574.77 -59.6203 -164.121 -59.6203 407.716 -61.7238 -164.121 -61.7238 -490.662 GPRESSURE: 44260000 -599.923 0.922192 -73.2275 28.2464 462.275 -283.701 -241.279 -129.284 -450.709 PRESSAVG: 44260000 -107.812 13.0839 -2.62312 13.0839 84.5955 -29.5068 -2.62312 -29.5068 0.858941 GPRESSAVG: 44260000 -110.009 12.5799 -1.56122 15.9928 84.1879 -27.385 -2.09698 -29.2994 0.199221 TIMING: 44260000 CPU: 53914.3, 0.00970517/step Wall: 53914.3, 0.00970517/step, 15.4744 hours remaining, 3945.199219 MB of memory 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 1954.7602 10564.9038 6948.8622 101.9204 -81581.7314 656.8883 0.0000 0.0000 24279.3449 -37075.0516 308.5451 -61354.3965 -36897.9027 310.8191 -219.2386 -196.1191 350573.1921 -7.4526 -8.5407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44260000 LDB: ============= START OF LOAD BALANCING ============== 53917.5 LDB: ============== END OF LOAD BALANCING =============== 53917.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53917.5 LDB: ============= START OF LOAD BALANCING ============== 53917.9 LDB: Largest compute 2514 load 0.042714 is 12.9% of average load 0.330182 LDB: Average compute 0.012443 is 3.8% of average load 0.330182 LDB: TIME 53917.9 LOAD: AVG 0.330182 MAX 0.354691 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53917.9 LOAD: AVG 0.330182 MAX 0.354691 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53917.9 LOAD: AVG 0.330182 MAX 0.349421 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53917.9 LDB: =============== DONE WITH MIGRATION ================ 53917.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44260500 -331.228 -82.4675 50.0871 -82.4675 -308.951 -296.959 50.0871 -296.959 40.7299 GPRESSURE: 44260500 -376.257 -105.588 18.6718 -125.213 -252.057 -418.823 -41.4946 -270.624 60.1204 PRESSAVG: 44260500 -59.9929 80.1445 9.60299 80.1445 58.121 -43.3909 9.60299 -43.3909 29.9289 GPRESSAVG: 44260500 -59.482 80.99 8.29612 77.6682 56.5251 -42.4983 9.06883 -45.3302 30.8346 TIMING: 44260500 CPU: 53919.2, 0.00977688/step Wall: 53919.2, 0.00977688/step, 15.5873 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44260500 1886.1870 10449.4275 6896.6954 92.4471 -81272.2549 675.1406 0.0000 0.0000 24259.2856 -37013.0716 308.2902 -61272.3572 -36826.2057 309.8549 -199.8165 -189.3980 353683.8080 9.3524 9.2926 PRESSURE: 44261000 -57.2418 171.253 84.9906 171.253 -77.6289 -81.7384 84.9906 -81.7384 -443.777 GPRESSURE: 44261000 -78.6031 68.49 165.38 281.693 -3.22374 16.0994 76.4749 38.1016 -428.411 PRESSAVG: 44261000 -46.8002 11.7749 -27.2214 11.7749 40.9967 18.9223 -27.2214 18.9223 -29.3735 GPRESSAVG: 44261000 -48.4147 12.478 -27.5339 10.016 40.751 19.6164 -27.0472 21.3447 -29.0227 TIMING: 44261000 CPU: 53924, 0.00964274/step Wall: 53924, 0.00964274/step, 15.3721 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44261000 1878.1362 10458.6851 6838.3094 86.4109 -81171.2959 364.7407 0.0000 0.0000 24670.3629 -36874.6507 313.5142 -61545.0135 -36687.0253 310.9353 -192.8824 -170.0793 351481.3220 -11.7257 -12.2288 PRESSURE: 44261500 889.508 25.5543 -212.245 25.5543 283.266 189.754 -212.245 189.754 530.194 GPRESSURE: 44261500 796.776 22.1106 -268.636 189.549 524.424 312.762 -154.599 5.58512 518.014 PRESSAVG: 44261500 24.1374 -29.5702 19.3913 -29.5702 -27.6165 24.4041 19.3913 24.4041 -8.22621 GPRESSAVG: 44261500 22.5185 -30.8502 20.289 -27.0202 -26.5226 24.9169 18.3661 24.8624 -8.13755 TIMING: 44261500 CPU: 53928.9, 0.00974288/step Wall: 53928.9, 0.00974288/step, 15.5304 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44261500 1939.1711 10446.2228 6902.8774 94.5064 -81723.7659 1005.9478 0.0000 0.0000 24551.4153 -36783.6251 312.0026 -61335.0404 -36609.3674 311.1905 567.6560 613.0715 350387.4231 -3.9018 -4.0472 LDB: ============= START OF LOAD BALANCING ============== 53933 LDB: ============== END OF LOAD BALANCING =============== 53933 LDB: =============== DONE WITH MIGRATION ================ 53933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53933.4 LDB: Largest compute 95 load 0.042359 is 12.8% of average load 0.329859 LDB: Average compute 0.012435 is 3.8% of average load 0.329859 LDB: TIME 53933.4 LOAD: AVG 0.329859 MAX 0.351294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53933.4 LOAD: AVG 0.329859 MAX 0.351294 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53933.4 LOAD: AVG 0.329859 MAX 0.349048 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53933.4 LDB: =============== DONE WITH MIGRATION ================ 53933.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44262000 18.1249 9.15468 -165.794 9.15468 173.228 153.099 -165.794 153.099 -216.118 GPRESSURE: 44262000 103.537 84.5335 -85.3687 25.0567 199.888 159.265 -232.605 256.606 -251.424 PRESSAVG: 44262000 15.5748 30.1579 -82.1738 30.1579 -36.8547 1.51513 -82.1738 1.51513 21.9482 GPRESSAVG: 44262000 15.1642 28.5439 -82.6064 29.7206 -38.2395 0.430941 -81.1927 0.817343 22.5405 TIMING: 44262000 CPU: 53933.7, 0.00973872/step Wall: 53933.7, 0.00973872/step, 15.5224 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44262000 1969.8924 10574.2919 6860.4952 94.3991 -81308.6163 654.7842 0.0000 0.0000 24534.1467 -36620.6068 311.7831 -61154.7535 -36441.6320 311.9904 -8.2548 17.3336 351241.1029 0.2227 -0.1782 PRESSURE: 44262500 135.506 -99.6048 -193.933 -99.6048 -53.7111 137.945 -193.933 137.945 253.458 GPRESSURE: 44262500 -8.19381 -49.9838 -185.031 -33.6847 200.907 39.4139 -162.519 -20.1768 282.988 PRESSAVG: 44262500 3.33044 43.3072 -53.9655 43.3072 5.54126 -9.60605 -53.9655 -9.60605 -2.96009 GPRESSAVG: 44262500 5.1617 45.6575 -54.4414 45.5419 6.8197 -10.4925 -53.2614 -9.53168 -3.31516 TIMING: 44262500 CPU: 53938.6, 0.00966774/step Wall: 53938.6, 0.00966774/step, 15.408 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44262500 1901.3968 10478.1190 6868.6913 90.7409 -81015.6566 509.8918 0.0000 0.0000 24473.3212 -36693.4956 311.0102 -61166.8168 -36510.1324 312.5172 111.7510 158.5669 351525.3951 1.9705 2.8887 PRESSURE: 44263000 -591.811 144.123 -333.852 144.123 -562.943 266.969 -333.852 266.969 -124.724 GPRESSURE: 44263000 -670.926 201.662 -401.575 210.102 -341.441 229.398 -59.826 -7.05607 -162.605 PRESSAVG: 44263000 -25.7816 -39.598 38.3996 -39.598 29.9241 -50.1991 38.3996 -50.1991 -12.3128 GPRESSAVG: 44263000 -26.1244 -40.6456 39.1518 -39.7914 27.2489 -49.8216 37.182 -50.2745 -11.2736 TIMING: 44263000 CPU: 53943.4, 0.00967055/step Wall: 53943.4, 0.00967055/step, 15.4111 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44263000 1950.1738 10420.1504 6842.8031 97.5775 -81149.9382 493.0765 0.0000 0.0000 24282.2782 -37063.8787 308.5824 -61346.1569 -36881.8706 311.2229 -426.4926 -391.6576 351153.6735 -2.7235 -3.3830 LDB: ============= START OF LOAD BALANCING ============== 53948.5 LDB: ============== END OF LOAD BALANCING =============== 53948.5 LDB: =============== DONE WITH MIGRATION ================ 53948.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53948.9 LDB: Largest compute 2504 load 0.041264 is 12.5% of average load 0.329557 LDB: Average compute 0.012444 is 3.8% of average load 0.329557 LDB: TIME 53948.9 LOAD: AVG 0.329557 MAX 0.35934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53948.9 LOAD: AVG 0.329557 MAX 0.35934 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53948.9 LOAD: AVG 0.329557 MAX 0.347931 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53948.9 LDB: =============== DONE WITH MIGRATION ================ 53948.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44263500 -213.655 132.725 46.7401 132.725 -500.987 250.844 46.7401 250.844 -767.08 GPRESSURE: 44263500 -206.197 219.299 144.485 133.965 -561.455 262.372 73.2807 154.933 -642.224 PRESSAVG: 44263500 -73.0039 16.6112 50.1149 16.6112 64.6483 51.377 50.1149 51.377 -18.7723 GPRESSAVG: 44263500 -71.8472 17.661 50.097 17.6211 64.9989 52.4703 48.5624 53.7354 -17.7122 TIMING: 44263500 CPU: 53948.3, 0.00976999/step Wall: 53948.3, 0.00976999/step, 15.5682 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44263500 1917.1842 10558.5260 6862.8623 95.4467 -81195.4201 506.8268 0.0000 0.0000 24442.8227 -36811.7515 310.6226 -61254.5741 -36643.5609 310.1394 -493.9074 -469.9587 351107.7674 -9.0427 -8.1868 PRESSURE: 44264000 41.2307 401.442 -275.551 401.442 312.681 -14.5805 -275.551 -14.5805 175.866 GPRESSURE: 44264000 -4.89151 315.643 -368.36 365.715 453.958 149.737 -193.732 -97.9043 141.85 PRESSAVG: 44264000 25.9128 -22.6596 63.6745 -22.6596 -41.5735 10.4284 63.6745 10.4284 1.4362 GPRESSAVG: 44264000 23.4227 -24.0372 62.76 -23.5788 -40.6839 12.4816 65.6188 12.0031 0.582437 TIMING: 44264000 CPU: 53953.1, 0.00965536/step Wall: 53953.1, 0.00965536/step, 15.3842 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44264000 1875.7833 10405.1312 6886.2845 93.0056 -81214.7887 494.5241 0.0000 0.0000 24420.9181 -37039.1420 310.3442 -61460.0601 -36848.8975 310.1818 176.5925 196.9718 350146.0395 -4.7415 -5.5596 PRESSURE: 44264500 -110.842 1.36126 210.098 1.36126 -618.049 -13.124 210.098 -13.124 -945.223 GPRESSURE: 44264500 -153.428 -34.3798 147.698 38.0937 -442.414 37.6379 60.6341 -161.644 -1020.94 PRESSAVG: 44264500 42.1066 5.3177 9.29996 5.3177 -24.0262 18.5099 9.29996 18.5099 30.4775 GPRESSAVG: 44264500 43.7257 5.53478 8.61881 4.22684 -24.5511 16.7523 8.99806 17.5634 29.5241 TIMING: 44264500 CPU: 53958, 0.00968305/step Wall: 53958, 0.00968305/step, 15.427 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44264500 1906.3736 10344.0889 6907.9070 90.3516 -81283.4042 555.0064 0.0000 0.0000 24572.7598 -36906.9169 312.2738 -61479.6767 -36722.2678 310.3971 -558.0377 -538.9259 350620.5109 16.1859 16.2329 LDB: ============= START OF LOAD BALANCING ============== 53964 LDB: ============== END OF LOAD BALANCING =============== 53964 LDB: =============== DONE WITH MIGRATION ================ 53964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53964.4 LDB: Largest compute 2465 load 0.042991 is 13.1% of average load 0.328483 LDB: Average compute 0.012393 is 3.8% of average load 0.328483 LDB: TIME 53964.4 LOAD: AVG 0.328483 MAX 0.350213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53964.4 LOAD: AVG 0.328483 MAX 0.350213 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53964.4 LOAD: AVG 0.328483 MAX 0.346919 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53964.4 LDB: =============== DONE WITH MIGRATION ================ 53964.4 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 -486.522 -347.902 63.8135 -347.902 -302.806 163.881 63.8135 163.881 -63.964 GPRESSURE: 44265000 -370.841 -287.385 108.142 -427.179 -353.346 250.808 169.389 199.497 -69.597 PRESSAVG: 44265000 -6.55242 29.4381 17.8907 29.4381 13.8039 -41.8846 17.8907 -41.8846 -20.1545 GPRESSAVG: 44265000 -7.94964 31.9464 18.0342 30.8747 14.8608 -41.5997 18.6277 -40.4424 -21.1969 TIMING: 44265000 CPU: 53962.9, 0.00982087/step Wall: 53962.9, 0.00982087/step, 15.6452 hours remaining, 3945.199219 MB of memory 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 1896.3022 10435.8455 6898.1834 98.6592 -81384.6145 688.5891 0.0000 0.0000 24487.3614 -36879.6737 311.1886 -61367.0351 -36706.8411 310.7437 -284.4307 -264.5949 352449.5771 -4.3010 -4.7619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44265000 PRESSURE: 44265500 -308.888 29.19 19.9666 29.19 -262.217 -110.997 19.9666 -110.997 -58.5282 GPRESSURE: 44265500 -280.099 -34.0733 -32.2625 91.9019 -259.113 -61.9294 7.31506 -121.238 38.4917 PRESSAVG: 44265500 -42.2777 11.6609 -51.3568 11.6609 -30.0571 32.4366 -51.3568 32.4366 -8.59191 GPRESSAVG: 44265500 -41.5859 10.8159 -50.542 12.3283 -28.6635 33.8478 -48.8697 32.0228 -9.6123 TIMING: 44265500 CPU: 53967.7, 0.00967389/step Wall: 53967.7, 0.00967389/step, 15.4097 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44265500 1902.7876 10438.9775 6913.2044 84.7086 -80907.0572 388.3541 0.0000 0.0000 24181.1399 -36997.8851 307.2971 -61179.0250 -36819.5494 309.7985 -209.8779 -166.9066 351285.8822 -26.9756 -26.6205 PRESSURE: 44266000 -189.826 -109.819 50.2604 -109.819 -187.411 -417.702 50.2604 -417.702 12.1174 GPRESSURE: 44266000 -148.22 -191.587 185.744 -48.9797 -38.6037 -529.085 -26.4975 -243.667 -119.526 PRESSAVG: 44266000 10.4389 33.3644 -14.7767 33.3644 -7.60861 18.6571 -14.7767 18.6571 -7.81034 GPRESSAVG: 44266000 9.61536 33.861 -15.6348 34.4569 -8.08972 17.6265 -16.1799 18.9274 -8.76627 TIMING: 44266000 CPU: 53972.5, 0.00961397/step Wall: 53972.5, 0.00961397/step, 15.3129 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44266000 1917.9741 10275.4936 6814.0586 100.9011 -81187.0254 542.2469 0.0000 0.0000 24389.0066 -37147.3445 309.9387 -61536.3511 -36967.1919 310.7260 -121.7063 -102.1165 350398.1799 -1.6600 -2.4135 PRESSURE: 44266500 501.725 -246.106 -111.012 -246.106 157.906 24.1822 -111.012 24.1822 225.374 GPRESSURE: 44266500 483.735 -232.232 -191.643 -251.285 203.759 -39.4722 87.5153 164.865 256.432 PRESSAVG: 44266500 34.5276 -29.2951 14.7848 -29.2951 -5.5264 -6.42584 14.7848 -6.42584 -16.4993 GPRESSAVG: 44266500 35.4458 -28.0703 16.38 -28.4731 -5.00355 -6.60631 16.3403 -8.39297 -15.8352 TIMING: 44266500 CPU: 53977.4, 0.00975372/step Wall: 53977.4, 0.00975372/step, 15.5342 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44266500 1929.1714 10403.9072 6879.5168 93.3491 -81511.1031 585.4886 0.0000 0.0000 24479.8450 -37139.8250 311.0931 -61619.6700 -36970.1428 309.3870 295.0016 314.6419 349163.5886 4.1673 4.8690 LDB: ============= START OF LOAD BALANCING ============== 53979.6 LDB: ============== END OF LOAD BALANCING =============== 53979.6 LDB: =============== DONE WITH MIGRATION ================ 53979.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53980 LDB: Largest compute 77 load 0.042742 is 12.9% of average load 0.331173 LDB: Average compute 0.012502 is 3.8% of average load 0.331173 LDB: TIME 53980 LOAD: AVG 0.331173 MAX 0.363884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53980 LOAD: AVG 0.331173 MAX 0.363884 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53980 LOAD: AVG 0.331173 MAX 0.350389 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53980 LDB: =============== DONE WITH MIGRATION ================ 53980 Info: useSync: 1 useProxySync: 0 PRESSURE: 44267000 127.255 150.829 -101.231 150.829 -135.863 135.443 -101.231 135.443 271.204 GPRESSURE: 44267000 243.934 238.588 -234.259 147.982 -181.096 80.5071 22.6355 262.968 329.805 PRESSAVG: 44267000 73.8577 34.0075 29.5118 34.0075 2.84076 50.4155 29.5118 50.4155 22.747 GPRESSAVG: 44267000 74.6807 32.9779 29.2878 33.6306 1.15124 51.1615 29.407 49.9626 23.9246 TIMING: 44267000 CPU: 53982.3, 0.00972784/step Wall: 53982.3, 0.00972784/step, 15.4916 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44267000 1926.0214 10464.6381 6835.5876 84.5235 -81871.2077 792.9122 0.0000 0.0000 24293.8248 -37473.7002 308.7291 -61767.5250 -37283.8356 310.5837 87.5321 130.8810 349209.3648 33.1485 33.2522 PRESSURE: 44267500 400.178 22.1849 299.79 22.1849 765.267 255.861 299.79 255.861 193.323 GPRESSURE: 44267500 424.763 192.195 240.629 -3.77557 798.549 502.719 129.48 61.0847 209.723 PRESSAVG: 44267500 30.456 63.5248 62.7541 63.5248 20.7934 -22.2765 62.7541 -22.2765 0.476729 GPRESSAVG: 44267500 30.0267 64.9159 62.7755 63.0991 18.9068 -22.8781 61.9304 -22.106 0.774003 TIMING: 44267500 CPU: 53987.1, 0.00970184/step Wall: 53987.1, 0.00970184/step, 15.4488 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44267500 1884.8872 10372.0407 6845.2833 86.2330 -81502.3263 616.9657 0.0000 0.0000 24329.9218 -37366.9946 309.1878 -61696.9164 -37186.6749 309.5950 452.9229 477.6784 350208.1446 17.2420 16.5692 PRESSURE: 44268000 -430.666 -145.799 263.887 -145.799 -234.592 91.1141 263.887 91.1141 -255.512 GPRESSURE: 44268000 -377.563 -71.0911 285.46 -237.922 -224.892 22.5454 357.244 16.9687 -215.785 PRESSAVG: 44268000 -29.7501 0.654368 73.566 0.654368 13.6322 52.523 73.566 52.523 9.70873 GPRESSAVG: 44268000 -29.6745 -1.98766 72.2921 0.954667 13.8891 49.5458 72.8166 53.0978 9.51239 TIMING: 44268000 CPU: 53992, 0.00973962/step Wall: 53992, 0.00973962/step, 15.5076 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44268000 1904.6741 10485.8724 6883.6917 92.2150 -81611.2863 591.6374 0.0000 0.0000 24620.6204 -37032.5753 312.8820 -61653.1958 -36845.0147 309.7866 -306.9235 -272.7466 349831.5015 -2.1364 -2.0910 LDB: ============= START OF LOAD BALANCING ============== 53995.1 LDB: ============== END OF LOAD BALANCING =============== 53995.1 LDB: =============== DONE WITH MIGRATION ================ 53995.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53995.5 LDB: Largest compute 95 load 0.044206 is 13.4% of average load 0.329243 LDB: Average compute 0.012425 is 3.8% of average load 0.329243 LDB: TIME 53995.5 LOAD: AVG 0.329243 MAX 0.356063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 53995.5 LOAD: AVG 0.329243 MAX 0.356063 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 53995.5 LOAD: AVG 0.329243 MAX 0.347846 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 53995.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53995.5 PRESSURE: 44268500 -94.3695 160.69 -126.688 160.69 -68.3417 -350.903 -126.688 -350.903 268.982 GPRESSURE: 44268500 161.417 101.316 -151.271 193.617 -222.642 -266.742 93.7287 -305.144 234.595 PRESSAVG: 44268500 24.9534 44.5449 85.3978 44.5449 -30.5018 38.1679 85.3978 38.1679 -12.5453 GPRESSAVG: 44268500 26.5747 46.8397 83.0951 43.9131 -31.3009 38.0349 83.0315 38.0652 -12.6053 TIMING: 44268500 CPU: 53996.8, 0.00970935/step Wall: 53996.8, 0.00970935/step, 15.4581 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44268500 1937.6064 10433.7219 6881.4825 93.0369 -81328.6369 751.6372 0.0000 0.0000 24350.3304 -36880.8216 309.4472 -61231.1520 -36703.8545 310.7833 35.4237 57.7899 351504.6122 -6.0312 -5.7772 PRESSURE: 44269000 -712.304 -127.432 113.546 -127.432 72.6467 -48.9642 113.546 -48.9642 162.285 GPRESSURE: 44269000 -534.434 -96.4204 87.8378 -144.229 63.1366 -127.357 -68.7453 -11.7402 99.1676 PRESSAVG: 44269000 -12.3515 46.4795 -0.416087 46.4795 -35.7129 -17.0094 -0.416087 -17.0094 -25.6109 GPRESSAVG: 44269000 -12.0392 45.9002 1.27998 47.5451 -35.3052 -16.0059 -0.645938 -15.8821 -26.2561 TIMING: 44269000 CPU: 54001.6, 0.00961573/step Wall: 54001.6, 0.00961573/step, 15.3077 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44269000 1909.8662 10383.9526 6902.1330 86.5769 -81286.5727 577.6805 0.0000 0.0000 24362.1885 -37064.1749 309.5979 -61426.3634 -36890.0339 310.3238 -159.1242 -124.0434 351824.4500 -24.5584 -24.5335 PRESSURE: 44269500 269.276 -258.154 -9.9926 -258.154 458.337 -301.24 -9.9926 -301.24 580.202 GPRESSURE: 44269500 271.772 -477.444 -20.6305 -49.2007 558.778 -178.73 -127.635 -352.91 466.381 PRESSAVG: 44269500 -6.22463 10.0829 41.3605 10.0829 23.6446 -11.3615 41.3605 -11.3615 29.3252 GPRESSAVG: 44269500 -6.66462 9.10345 40.2013 10.9756 23.1735 -10.6463 41.1908 -14.1467 28.1716 TIMING: 44269500 CPU: 54006.5, 0.009699/step Wall: 54006.5, 0.009699/step, 15.4389 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44269500 1887.2970 10452.5380 6856.6670 89.5766 -81550.6842 839.5195 0.0000 0.0000 24431.5829 -36993.5031 310.4797 -61425.0860 -36814.0752 310.1998 435.9384 432.3101 351850.4882 15.5817 14.8935 LDB: ============= START OF LOAD BALANCING ============== 54010.6 LDB: ============== END OF LOAD BALANCING =============== 54010.6 LDB: =============== DONE WITH MIGRATION ================ 54010.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54011 LDB: Largest compute 95 load 0.043971 is 13.3% of average load 0.329652 LDB: Average compute 0.012418 is 3.8% of average load 0.329652 LDB: TIME 54011 LOAD: AVG 0.329652 MAX 0.353657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54011 LOAD: AVG 0.329652 MAX 0.353657 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54011 LOAD: AVG 0.329652 MAX 0.349137 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54011 LDB: =============== DONE WITH MIGRATION ================ 54011 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 -49.4479 57.3303 187.729 57.3303 -495.437 -60.5963 187.729 -60.5963 -224.784 GPRESSURE: 44270000 -131.894 -121.434 420.425 130.048 -421.309 19.2073 134.943 -192.394 -175.825 PRESSAVG: 44270000 -8.50982 38.4325 7.14357 38.4325 21.4135 2.37676 7.14357 2.37676 18.3989 GPRESSAVG: 44270000 -11.2279 38.5319 7.57621 40.0465 21.851 1.70591 8.99842 3.10686 18.8548 TIMING: 44270000 CPU: 54011.4, 0.00983079/step Wall: 54011.4, 0.00983079/step, 15.6473 hours remaining, 3945.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44270000 1905.5117 10471.5314 6929.4542 83.6284 -81313.5435 558.8041 0.0000 0.0000 24345.8024 -37018.8114 309.3896 -61364.6138 -36840.6229 310.6933 -256.5562 -243.0094 350890.3795 10.4342 9.8260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44270000 PRESSURE: 44270500 187.059 -132.473 -362.157 -132.473 518.645 -119.532 -362.157 -119.532 -219.614 GPRESSURE: 44270500 245.469 40.5817 -357.717 -291.305 598.691 -274.322 -242.679 105.299 -339.815 PRESSAVG: 44270500 -51.3183 -3.62788 47.2232 -3.62788 18.517 37.0036 47.2232 37.0036 -18.7789 GPRESSAVG: 44270500 -50.8875 -5.15256 48.0884 -4.98613 17.4158 37.3205 46.0015 37.3785 -18.5915 TIMING: 44270500 CPU: 54016.3, 0.00973305/step Wall: 54016.3, 0.00973305/step, 15.4904 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44270500 1926.2368 10491.2855 6914.5932 84.4051 -81890.2614 996.8440 0.0000 0.0000 24379.5824 -37097.3144 309.8189 -61476.8968 -36916.6162 310.5365 162.0300 168.1148 350838.1342 -17.1934 -17.3544 PRESSURE: 44271000 -273.449 -420.866 121.914 -420.866 132.055 -156.149 121.914 -156.149 -127.823 GPRESSURE: 44271000 -300.611 -207.483 63.3411 -193.674 124.289 -240.044 43.8793 -52.8685 -41.1128 PRESSAVG: 44271000 -11.5998 27.3789 54.3674 27.3789 8.80906 16.7225 54.3674 16.7225 37.3276 GPRESSAVG: 44271000 -10.6763 27.5474 55.0188 27.0632 8.90293 17.0978 55.2761 15.6194 36.8134 TIMING: 44271000 CPU: 54021.1, 0.00965027/step Wall: 54021.1, 0.00965027/step, 15.3573 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44271000 1890.4656 10558.3205 6858.9130 105.3130 -81180.9440 412.0858 0.0000 0.0000 24294.2164 -37061.6298 308.7341 -61355.8461 -36888.1886 310.0110 -89.7390 -72.4782 351786.9830 11.5123 11.6800 LDB: ============= START OF LOAD BALANCING ============== 54026.2 LDB: ============== END OF LOAD BALANCING =============== 54026.2 LDB: =============== DONE WITH MIGRATION ================ 54026.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54026.6 LDB: Largest compute 2463 load 0.041619 is 12.6% of average load 0.331379 LDB: Average compute 0.012478 is 3.8% of average load 0.331379 LDB: TIME 54026.6 LOAD: AVG 0.331379 MAX 0.357112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54026.6 LOAD: AVG 0.331379 MAX 0.357112 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54026.6 LOAD: AVG 0.331379 MAX 0.350728 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54026.6 LDB: =============== DONE WITH MIGRATION ================ 54026.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44271500 -101.568 -308.356 256.973 -308.356 -342.078 -135.587 256.973 -135.587 542.817 GPRESSURE: 44271500 -115.122 -450.306 327.05 -220.444 -288.511 -114.496 354.43 -60.809 482.955 PRESSAVG: 44271500 36.0721 -9.50175 4.24695 -9.50175 -50.7974 2.79907 4.24695 2.79907 4.41336 GPRESSAVG: 44271500 36.5898 -9.45033 5.36648 -9.15146 -50.7964 3.88958 5.80786 4.71246 4.53133 TIMING: 44271500 CPU: 54026, 0.00969833/step Wall: 54026, 0.00969833/step, 15.4325 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44271500 1887.5384 10461.9868 6838.7723 100.7398 -81555.7423 614.8114 0.0000 0.0000 24642.0543 -37009.8393 313.1544 -61651.8936 -36837.4298 310.5905 33.0572 26.4406 351339.5766 -3.4373 -3.2251 PRESSURE: 44272000 -851.954 27.6423 -146.209 27.6423 -265.524 -99.425 -146.209 -99.425 -680.511 GPRESSURE: 44272000 -720.631 64.0906 -182.078 124.178 -394.011 -237.67 -197.555 -93.3 -582.416 PRESSAVG: 44272000 71.7819 9.3341 -40.6935 9.3341 -15.1496 28.0196 -40.6935 28.0196 -19.6384 GPRESSAVG: 44272000 71.9805 11.5379 -38.242 10.0224 -13.8954 25.0718 -42.068 30.4349 -19.4638 TIMING: 44272000 CPU: 54030.8, 0.00966575/step Wall: 54030.8, 0.00966575/step, 15.3793 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44272000 1895.7177 10389.0222 6917.4376 90.3091 -81127.7616 302.6546 0.0000 0.0000 24286.4118 -37246.2085 308.6349 -61532.6203 -37068.3970 310.1784 -599.3296 -565.6864 351126.6801 12.3313 12.8738 PRESSURE: 44272500 111.39 267.533 2.04822 267.533 -594.804 191.533 2.04822 191.533 414.281 GPRESSURE: 44272500 90.5005 282.414 21.7503 235.04 -481.688 80.8439 -148.81 285.046 408.622 PRESSAVG: 44272500 31.1625 14.4268 -26.9327 14.4268 -52.4903 -16.072 -26.9327 -16.072 42.2674 GPRESSAVG: 44272500 29.8488 16.4129 -26.2387 13.0845 -52.6219 -15.6875 -27.7495 -15.6046 42.2844 TIMING: 44272500 CPU: 54035.6, 0.00971133/step Wall: 54035.6, 0.00971132/step, 15.4504 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44272500 1869.2087 10432.7534 6893.4453 91.8393 -81394.6982 492.3787 0.0000 0.0000 24574.3657 -37040.7071 312.2942 -61615.0728 -36865.1135 310.1142 -23.0442 5.8114 348978.2666 6.9798 6.5038 LDB: ============= START OF LOAD BALANCING ============== 54041.7 LDB: ============== END OF LOAD BALANCING =============== 54041.7 LDB: =============== DONE WITH MIGRATION ================ 54041.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54042.1 LDB: Largest compute 100 load 0.043718 is 13.2% of average load 0.331494 LDB: Average compute 0.012512 is 3.8% of average load 0.331494 LDB: TIME 54042.1 LOAD: AVG 0.331494 MAX 0.352991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54042.1 LOAD: AVG 0.331494 MAX 0.352991 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54042.1 LOAD: AVG 0.331494 MAX 0.35086 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54042.1 LDB: =============== DONE WITH MIGRATION ================ 54042.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44273000 212.279 195.292 387.542 195.292 -329.355 306.305 387.542 306.305 -248.482 GPRESSURE: 44273000 165.026 73.4225 224.198 219.388 -315.882 263.484 230.199 -18.9175 -164.676 PRESSAVG: 44273000 86.23 37.7566 43.2756 37.7566 -45.6009 27.6665 43.2756 27.6665 -6.64549 GPRESSAVG: 44273000 86.4172 37.9129 41.9908 40.5033 -44.425 27.4175 43.3891 26.4356 -7.01913 TIMING: 44273000 CPU: 54040.5, 0.00978393/step Wall: 54040.5, 0.00978393/step, 15.5646 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44273000 1900.7416 10588.5974 6900.4345 93.4592 -81509.9687 571.6798 0.0000 0.0000 24284.3236 -37170.7326 308.6083 -61455.0562 -36994.0866 310.1544 -121.8526 -105.1772 349244.1112 11.3279 11.6577 PRESSURE: 44273500 430.636 332.937 183.803 332.937 312.944 -192.421 183.803 -192.421 88.5315 GPRESSURE: 44273500 438.678 386.349 377.664 236.748 103.752 -172.283 129.033 -208.347 304.46 PRESSAVG: 44273500 39.7159 31.6457 31.1828 31.6457 -5.28546 -71.2638 31.1828 -71.2638 14.3822 GPRESSAVG: 44273500 41.3003 31.5596 32.0903 30.6896 -8.18022 -70.5082 29.6985 -70.2793 14.6285 TIMING: 44273500 CPU: 54045.4, 0.0096531/step Wall: 54045.4, 0.0096531/step, 15.3551 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44273500 1909.0564 10531.5167 6939.7193 102.7888 -81436.0150 750.5924 0.0000 0.0000 24316.4388 -36885.9025 309.0165 -61202.3414 -36717.5609 310.7380 277.3704 282.2966 350477.6276 16.2709 15.9162 PRESSURE: 44274000 -568.893 -99.6659 -156.661 -99.6659 1.86014 -69.1061 -156.661 -69.1061 -425.794 GPRESSURE: 44274000 -374.498 -248.301 -213.442 -86.6479 -88.7513 -131.811 -192.776 -118.77 -465.938 PRESSAVG: 44274000 80.5866 36.5988 -10.8927 36.5988 -49.9137 18.1915 -10.8927 18.1915 30.0073 GPRESSAVG: 44274000 79.9768 37.6511 -11.6864 35.1959 -49.7965 17.7691 -10.9953 18.952 32.065 TIMING: 44274000 CPU: 54050.2, 0.00970931/step Wall: 54050.2, 0.00970931/step, 15.4432 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44274000 1916.0262 10497.1631 6876.4470 83.2144 -81320.7543 539.9003 0.0000 0.0000 24505.8863 -36902.1170 311.4240 -61408.0033 -36719.0510 311.5557 -330.9424 -309.7289 350046.8194 20.2267 20.7484 PRESSURE: 44274500 -337.293 149.144 390.202 149.144 1.74588 -100.223 390.202 -100.223 -43.1941 GPRESSURE: 44274500 -101.9 -0.530288 539.311 98.293 -107.237 -286.776 439.021 4.85991 -112.519 PRESSAVG: 44274500 -14.4273 33.8277 57.5978 33.8277 7.44134 37.6262 57.5978 37.6262 10.8337 GPRESSAVG: 44274500 -15.1721 33.7784 59.4086 33.2721 9.9582 36.405 55.9475 36.1979 10.5204 TIMING: 44274500 CPU: 54055.1, 0.00972863/step Wall: 54055.1, 0.00972863/step, 15.4726 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44274500 1931.8733 10598.5723 6882.3532 91.1283 -81558.7143 677.1877 0.0000 0.0000 24227.3878 -37150.2116 307.8848 -61377.5995 -36975.3612 309.6497 -126.2471 -107.2185 348508.5383 1.2826 1.7688 LDB: ============= START OF LOAD BALANCING ============== 54057.3 LDB: ============== END OF LOAD BALANCING =============== 54057.3 LDB: =============== DONE WITH MIGRATION ================ 54057.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54057.7 LDB: Largest compute 2522 load 0.043992 is 13.3% of average load 0.329534 LDB: Average compute 0.012476 is 3.8% of average load 0.329534 LDB: TIME 54057.7 LOAD: AVG 0.329534 MAX 0.356321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54057.7 LOAD: AVG 0.329534 MAX 0.356321 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54057.7 LOAD: AVG 0.329534 MAX 0.348752 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54057.7 LDB: =============== DONE WITH MIGRATION ================ 54057.7 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 323.215 -84.6936 57.7358 -84.6936 341.116 -92.8497 57.7358 -92.8497 -109.062 GPRESSURE: 44275000 488.212 -7.86822 217.031 45.5942 227.922 -247.114 -158.67 258.384 -116.957 PRESSAVG: 44275000 50.8571 6.42118 -36.1508 6.42118 -58.9555 57.6901 -36.1508 57.6901 -23.8025 GPRESSAVG: 44275000 52.7589 7.97162 -36.4104 5.46153 -59.5069 58.9681 -34.6529 58.367 -22.9078 TIMING: 44275000 CPU: 54060, 0.00977195/step Wall: 54060, 0.00977195/step, 15.5401 hours remaining, 3945.199219 MB of memory 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 1882.8752 10582.0064 6818.3758 98.6060 -81887.3747 838.0255 0.0000 0.0000 24333.7487 -37333.7371 309.2364 -61667.4858 -37154.0975 308.9400 185.0900 199.7257 348870.5048 -10.6336 -9.8853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44275000 PRESSURE: 44275500 169.947 -365.327 -274.358 -365.327 -579.711 -69.0312 -274.358 -69.0312 -733.531 GPRESSURE: 44275500 216.54 -321.865 -344.31 -195.862 -516.286 -172.286 -263.657 -243.427 -837.127 PRESSAVG: 44275500 -36.7867 26.8825 52.2193 26.8825 9.21152 3.63941 52.2193 3.63941 20.2354 GPRESSAVG: 44275500 -37.4381 25.0681 51.5538 27.5088 11.7123 0.845185 50.6473 5.38676 21.8207 TIMING: 44275500 CPU: 54064.8, 0.00970091/step Wall: 54064.8, 0.00970091/step, 15.4258 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44275500 1898.0025 10415.5106 6834.0439 75.3828 -81100.7446 406.4452 0.0000 0.0000 24362.4678 -37108.8917 309.6014 -61471.3596 -36930.7557 310.2121 -381.0979 -378.9573 351181.3791 -2.4466 -1.3017 PRESSURE: 44276000 355.73 -139.338 61.3634 -139.338 315.838 -90.2741 61.3634 -90.2741 438.774 GPRESSURE: 44276000 297.551 -96.8665 47.0812 -206.287 334.783 62.8801 62.1813 -176.95 502.162 PRESSAVG: 44276000 -2.4258 -17.4462 -38.2664 -17.4462 17.0058 29.5428 -38.2664 29.5428 -3.11384 GPRESSAVG: 44276000 -2.9381 -17.4217 -39.7284 -16.0913 16.7423 30.9827 -38.1415 29.585 -3.46425 TIMING: 44276000 CPU: 54069.7, 0.00970543/step Wall: 54069.7, 0.00970543/step, 15.4316 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44276000 1899.4311 10326.7517 6858.3993 93.7768 -81656.8338 774.9653 0.0000 0.0000 24511.5988 -37191.9107 311.4966 -61703.5095 -37009.0389 309.0871 370.1138 378.1654 348967.9757 3.8220 3.4466 LDB: ============= START OF LOAD BALANCING ============== 54072.8 LDB: ============== END OF LOAD BALANCING =============== 54072.8 LDB: =============== DONE WITH MIGRATION ================ 54072.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54073.2 LDB: Largest compute 2463 load 0.042447 is 12.8% of average load 0.330476 LDB: Average compute 0.012500 is 3.8% of average load 0.330476 LDB: TIME 54073.2 LOAD: AVG 0.330476 MAX 0.356013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54073.2 LOAD: AVG 0.330476 MAX 0.356013 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54073.2 LOAD: AVG 0.330476 MAX 0.349869 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54073.2 LDB: =============== DONE WITH MIGRATION ================ 54073.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44276500 1037.26 -45.107 -106.437 -45.107 729.427 -105.336 -106.437 -105.336 6.54502 GPRESSURE: 44276500 966.067 -74.8278 -174.239 57.6691 742.24 -160.184 -121.242 -151.564 100.763 PRESSAVG: 44276500 -44.6732 -24.9859 -30.5959 -24.9859 13.6551 16.1671 -30.5959 16.1671 4.79825 GPRESSAVG: 44276500 -43.889 -25.3018 -29.4245 -23.7177 12.4189 19.1143 -31.8065 15.9958 5.6665 TIMING: 44276500 CPU: 54074.5, 0.00970766/step Wall: 54074.5, 0.00970766/step, 15.4338 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44276500 1908.9789 10454.2156 6889.3514 95.9930 -81491.4507 711.7746 0.0000 0.0000 24543.8954 -36887.2419 311.9070 -61431.1372 -36700.1331 310.3918 591.0767 603.0232 349073.1121 -8.7400 -8.6012 PRESSURE: 44277000 100.805 -74.6322 -318.55 -74.6322 346.067 124.411 -318.55 124.411 200.999 GPRESSURE: 44277000 221.574 -222.241 -220.178 -68.2879 276.24 -49.5636 -384.462 -4.08269 201.66 PRESSAVG: 44277000 -55.0233 39.585 -18.1557 39.585 69.5013 -46.0719 -18.1557 -46.0719 26.1496 GPRESSAVG: 44277000 -56.9754 41.2114 -17.797 39.63 69.8041 -47.2182 -18.1915 -45.4852 23.4346 TIMING: 44277000 CPU: 54079.3, 0.00965533/step Wall: 54079.3, 0.00965534/step, 15.3493 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44277000 1902.8124 10339.0762 6853.9914 85.2958 -81479.0395 769.3340 0.0000 0.0000 24471.9657 -37056.5640 310.9929 -61528.5297 -36873.9056 311.1233 215.9571 233.1578 349274.3630 13.5426 12.0878 PRESSURE: 44277500 3.14206 -250.251 -574.173 -250.251 412.722 141.944 -574.173 141.944 154.827 GPRESSURE: 44277500 211.656 -430.111 -521.724 -297.036 337 69.8018 -634.017 189.366 28.6508 PRESSAVG: 44277500 13.5273 72.9598 -47.5147 72.9598 8.39311 12.4696 -47.5147 12.4696 -3.37547 GPRESSAVG: 44277500 12.5014 70.3942 -49.102 73.746 7.95189 12.4702 -48.1616 13.0575 -2.61616 TIMING: 44277500 CPU: 54084.1, 0.00959571/step Wall: 54084.1, 0.0095957/step, 15.2532 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44277500 1894.8517 10491.8253 6908.8289 87.7060 -81638.2620 707.5664 0.0000 0.0000 24532.6300 -37014.8537 311.7639 -61547.4837 -36840.3077 311.1827 190.2305 192.4357 350360.2685 6.1817 5.9457 LDB: ============= START OF LOAD BALANCING ============== 54088.3 LDB: ============== END OF LOAD BALANCING =============== 54088.3 LDB: =============== DONE WITH MIGRATION ================ 54088.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54088.6 LDB: Largest compute 2514 load 0.043655 is 13.3% of average load 0.328984 LDB: Average compute 0.012454 is 3.8% of average load 0.328984 LDB: TIME 54088.6 LOAD: AVG 0.328984 MAX 0.354069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54088.6 LOAD: AVG 0.328984 MAX 0.354069 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54088.6 LOAD: AVG 0.328984 MAX 0.347634 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54088.6 LDB: =============== DONE WITH MIGRATION ================ 54088.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44278000 391.15 83.0296 161.368 83.0296 -0.157052 -306.394 161.368 -306.394 -320.743 GPRESSURE: 44278000 403.867 240.821 369.198 114.402 -105.396 -183.9 -21.7533 -276.282 -153.872 PRESSAVG: 44278000 36.6073 34.0497 -37.089 34.0497 -17.5158 8.40593 -37.089 8.40593 -5.95508 GPRESSAVG: 44278000 36.7889 37.0702 -34.8706 33.6865 -17.4844 9.62938 -39.4499 9.44472 -6.425 TIMING: 44278000 CPU: 54089, 0.0096773/step Wall: 54089, 0.00967731/step, 15.3815 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44278000 1958.9627 10354.6379 6821.8648 102.1428 -81215.5619 530.0473 0.0000 0.0000 24498.9644 -36948.9421 311.3360 -61447.9065 -36764.9993 310.1725 23.4165 48.2000 349916.7036 4.3788 4.2932 PRESSURE: 44278500 71.5093 119.232 -97.2896 119.232 -573.393 226.568 -97.2896 226.568 87.3333 GPRESSURE: 44278500 149.293 20.9218 -152.432 101.843 -469.731 221.683 78.257 292.863 -10.5569 PRESSAVG: 44278500 -42.7012 29.2265 -25.8392 29.2265 -8.67714 -19.4303 -25.8392 -19.4303 -6.01384 GPRESSAVG: 44278500 -44.157 29.0218 -24.8509 28.6997 -8.24227 -21.4192 -25.0527 -19.3594 -5.17175 TIMING: 44278500 CPU: 54093.8, 0.00972491/step Wall: 54093.8, 0.00972491/step, 15.4558 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44278500 1918.7352 10490.9053 6877.2386 82.6582 -81077.5597 509.9842 0.0000 0.0000 24287.2120 -36910.8261 308.6451 -61198.0382 -36733.6732 309.9345 -138.1835 -110.3315 351708.1245 -19.1307 -19.1903 PRESSURE: 44279000 -378.161 30.6948 360.868 30.6948 -160.187 -144.705 360.868 -144.705 476.46 GPRESSURE: 44279000 -282.72 -11.201 334.825 93.9355 -183.16 -151.596 201.749 -238.618 423.221 PRESSAVG: 44279000 16.2894 17.0616 45.1955 17.0616 -24.1245 -25.4551 45.1955 -25.4551 48.7235 GPRESSAVG: 44279000 18.0837 17.9402 45.7552 17.6694 -24.0609 -25.1215 46.1753 -25.2967 47.8576 TIMING: 44279000 CPU: 54098.7, 0.00962462/step Wall: 54098.7, 0.00962462/step, 15.2951 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44279000 1905.2046 10436.6736 6842.3842 89.5241 -81569.9379 660.1357 0.0000 0.0000 24419.9610 -37216.0547 310.3320 -61636.0157 -37054.1554 309.7829 -20.6294 -14.2193 350957.9895 13.6294 13.9601 LDB: ============= START OF LOAD BALANCING ============== 54103.8 LDB: ============== END OF LOAD BALANCING =============== 54103.8 LDB: =============== DONE WITH MIGRATION ================ 54103.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54104.2 LDB: Largest compute 98 load 0.043274 is 13.1% of average load 0.331269 LDB: Average compute 0.012471 is 3.8% of average load 0.331269 LDB: TIME 54104.2 LOAD: AVG 0.331269 MAX 0.355621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54104.2 LOAD: AVG 0.331269 MAX 0.355621 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54104.2 LOAD: AVG 0.331269 MAX 0.350538 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54104.2 LDB: =============== DONE WITH MIGRATION ================ 54104.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44279500 -200.782 -210.287 -146.093 -210.287 -562.524 -207.167 -146.093 -207.167 -833.609 GPRESSURE: 44279500 -110.362 32.8815 -359.229 -108.692 -363.421 -175.814 -68.6369 -123.967 -1033.77 PRESSAVG: 44279500 -37.0756 -17.388 58.2218 -17.388 21.7722 31.8916 58.2218 31.8916 -37.4139 GPRESSAVG: 44279500 -37.5397 -17.8013 58.2045 -17.1556 25.027 31.5027 57.3653 31.7521 -36.3697 TIMING: 44279500 CPU: 54103.6, 0.00979621/step Wall: 54103.6, 0.00979621/step, 15.5665 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44279500 1933.1287 10399.9557 6850.0636 88.5398 -81319.2236 524.2779 0.0000 0.0000 24179.1083 -37344.1495 307.2713 -61523.2578 -37169.9116 309.0174 -532.3049 -502.5177 350862.8690 -17.5724 -16.2942 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 -460.009 272.356 467.711 272.356 -345.842 -130.645 467.711 -130.645 -274.381 GPRESSURE: 44280000 -426.967 248.05 580.962 324.001 -276.787 -221.812 407.374 76.4431 -350.35 PRESSAVG: 44280000 36.9371 6.16595 13.4129 6.16595 -1.51003 -23.908 13.4129 -23.908 -16.6577 GPRESSAVG: 44280000 34.4647 6.26821 14.3322 5.77498 -0.822915 -23.6406 13.2643 -22.4528 -16.7907 TIMING: 44280000 CPU: 54108.4, 0.00975041/step Wall: 54108.4, 0.00975041/step, 15.4923 hours remaining, 3945.199219 MB of memory 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 1904.5798 10502.1445 6808.2671 82.7765 -81527.5434 642.0372 0.0000 0.0000 24498.0718 -37089.6663 311.3247 -61587.7382 -36914.4404 309.4525 -360.0777 -351.3678 352856.1113 6.2564 5.6170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44280000 PRESSURE: 44280500 -210.226 -82.7306 -224.403 -82.7306 -9.7507 -44.7298 -224.403 -44.7298 25.2076 GPRESSURE: 44280500 -146.09 -9.10247 -191.277 -232.46 -0.572333 47.1453 -308.562 -239.342 60.7678 PRESSAVG: 44280500 -25.3878 2.46625 39.6196 2.46625 35.4338 46.6865 39.6196 46.6865 13.2226 GPRESSAVG: 44280500 -24.2492 1.62344 40.1135 3.97956 34.6264 47.5315 41.9754 45.7709 13.9532 TIMING: 44280500 CPU: 54113.3, 0.00974925/step Wall: 54113.3, 0.00974925/step, 15.4891 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44280500 1888.3560 10395.1120 6887.5473 90.2324 -81296.3360 518.4876 0.0000 0.0000 24356.9509 -37159.6498 309.5313 -61516.6007 -36971.5553 309.5138 -64.9231 -28.6314 351719.5764 7.7562 8.1101 LDB: ============= START OF LOAD BALANCING ============== 54119.4 LDB: ============== END OF LOAD BALANCING =============== 54119.4 LDB: =============== DONE WITH MIGRATION ================ 54119.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54119.8 LDB: Largest compute 2522 load 0.043386 is 13.1% of average load 0.330101 LDB: Average compute 0.012480 is 3.8% of average load 0.330101 LDB: TIME 54119.8 LOAD: AVG 0.330101 MAX 0.353129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54119.8 LOAD: AVG 0.330101 MAX 0.353129 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54119.8 LOAD: AVG 0.330101 MAX 0.349625 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54119.8 LDB: =============== DONE WITH MIGRATION ================ 54119.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44281000 -167.973 262.677 152.059 262.677 52.7887 138.336 152.059 138.336 -279.229 GPRESSURE: 44281000 -48.4349 184.484 141.136 161.947 5.57494 39.2463 67.6128 172.085 -214.877 PRESSAVG: 44281000 -57.62 80.4605 -37.9552 80.4605 36.8339 32.3349 -37.9552 32.3349 -6.74421 GPRESSAVG: 44281000 -56.5261 81.3418 -37.7315 82.7035 36.305 32.6072 -36.818 30.7215 -6.12533 TIMING: 44281000 CPU: 54118.2, 0.00974296/step Wall: 54118.2, 0.00974296/step, 15.4778 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44281000 1878.8046 10418.0287 6915.8629 98.8334 -81380.0132 696.9082 0.0000 0.0000 24409.4776 -36962.0979 310.1988 -61371.5754 -36777.8739 310.2942 -131.4713 -85.9122 350010.9537 -9.1768 -8.7821 PRESSURE: 44281500 -223.221 51.4676 -28.2344 51.4676 -298.658 60.8109 -28.2344 60.8109 -65.1894 GPRESSURE: 44281500 -289.366 84.983 -22.492 59.3143 -92.2464 69.6857 30.7188 221.701 -176.478 PRESSAVG: 44281500 8.30949 -3.74862 0.770841 -3.74862 -10.3197 -49.9661 0.770841 -49.9661 7.06244 GPRESSAVG: 44281500 4.00423 -5.3881 0.266839 -4.31991 -7.74977 -50.3237 -0.31885 -48.2804 8.2402 TIMING: 44281500 CPU: 54123.1, 0.00979381/step Wall: 54123.1, 0.00979381/step, 15.5572 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44281500 1876.7225 10384.4275 6909.3769 82.6170 -81413.4898 685.7547 0.0000 0.0000 24507.1672 -36967.4239 311.4403 -61474.5911 -36800.0468 309.7452 -195.6893 -186.0302 351613.8122 1.6841 1.4982 PRESSURE: 44282000 -34.5285 132.76 25.5085 132.76 -766.935 -57.7182 25.5085 -57.7182 115.347 GPRESSURE: 44282000 -204.314 145.229 -111.2 41.1629 -621.02 -2.12962 126.759 -136.36 142.979 PRESSAVG: 44282000 33.4151 36.6515 -9.45118 36.6515 -28.9845 -2.285 -9.45118 -2.285 -9.11264 GPRESSAVG: 44282000 33.2755 36.9774 -8.42915 36.586 -28.7431 -2.20629 -8.89699 -3.47386 -10.0789 TIMING: 44282000 CPU: 54128, 0.00976329/step Wall: 54128, 0.00976329/step, 15.5074 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44282000 1858.0720 10543.4325 6854.2508 76.1966 -81187.5714 533.2519 0.0000 0.0000 24220.5271 -37101.8405 307.7976 -61322.3676 -36930.9601 310.1962 -228.7057 -227.4520 350461.0025 -1.5607 -1.8489 PRESSURE: 44282500 84.2312 137.952 166.311 137.952 -491.437 8.73387 166.311 8.73387 -796.199 GPRESSURE: 44282500 21.6938 133.532 76.6594 207.86 -472.695 85.7212 84.9488 171.23 -722.261 PRESSAVG: 44282500 2.96282 45.5076 71.157 45.5076 -33.4432 -18.2713 71.157 -18.2713 16.5558 GPRESSAVG: 44282500 4.262 45.7066 71.0011 42.6639 -34.2784 -16.7744 71.0077 -16.6026 16.4224 TIMING: 44282500 CPU: 54132.9, 0.00979863/step Wall: 54132.9, 0.00979862/step, 15.5621 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44282500 1929.4891 10247.4656 6913.4839 79.5758 -80767.1560 354.5666 0.0000 0.0000 24314.3295 -36928.2456 308.9897 -61242.5751 -36747.7648 309.8068 -401.1348 -391.0872 350278.0242 -4.6415 -4.5313 LDB: ============= START OF LOAD BALANCING ============== 54135 LDB: ============== END OF LOAD BALANCING =============== 54135 LDB: =============== DONE WITH MIGRATION ================ 54135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54135.4 LDB: Largest compute 91 load 0.042050 is 12.8% of average load 0.328167 LDB: Average compute 0.012440 is 3.8% of average load 0.328167 LDB: TIME 54135.4 LOAD: AVG 0.328167 MAX 0.354832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54135.4 LOAD: AVG 0.328167 MAX 0.354832 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54135.4 LOAD: AVG 0.328167 MAX 0.3474 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54135.4 LDB: =============== DONE WITH MIGRATION ================ 54135.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44283000 352.661 412.574 -11.815 412.574 -183.748 0.192598 -11.815 0.192597 -674.071 GPRESSURE: 44283000 477.259 359.836 125.957 302.852 -288.748 100.023 4.55886 150.115 -603.723 PRESSAVG: 44283000 70.6263 48.763 -31.8837 48.763 -78.2204 8.53128 -31.8837 8.53128 -18.6382 GPRESSAVG: 44283000 72.7997 46.9789 -32.1024 49.1534 -79.3003 8.4765 -33.6404 9.79568 -17.7116 TIMING: 44283000 CPU: 54137.7, 0.00971304/step Wall: 54137.7, 0.00971305/step, 15.4249 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44283000 1900.5327 10390.9946 6867.9615 89.4313 -81066.3056 507.4991 0.0000 0.0000 24255.5461 -37054.3404 308.2426 -61309.8865 -36882.9251 310.4644 -168.3857 -138.4037 350303.7769 -8.7441 -8.0708 PRESSURE: 44283500 52.4977 109.994 29.1605 109.994 496.723 0.223649 29.1605 0.223649 294.129 GPRESSURE: 44283500 80.122 104.345 -40.3201 110.644 444.127 -27.9308 -203.38 144.061 393.807 PRESSAVG: 44283500 20.5988 67.4852 47.8916 67.4852 -12.1972 44.4735 47.8916 44.4735 -18.1555 GPRESSAVG: 44283500 20.3449 67.6011 47.9217 67.6314 -13.0851 43.7514 49.9024 42.8495 -17.9385 TIMING: 44283500 CPU: 54142.6, 0.0096916/step Wall: 54142.6, 0.0096916/step, 15.3894 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44283500 1932.4702 10289.4229 6854.4085 90.6226 -81444.3529 805.7900 0.0000 0.0000 24426.5504 -37045.0885 310.4158 -61471.6388 -36864.3441 309.9068 281.1164 306.0184 348922.2455 -3.2513 -3.5596 PRESSURE: 44284000 -268.672 -90.7317 613.387 -90.7317 -306.352 238.444 613.387 238.444 286.063 GPRESSURE: 44284000 -44.9782 66.3589 555.393 -284.685 -358.682 153.489 474.754 3.90998 191.345 PRESSAVG: 44284000 -27.7151 50.0759 -28.7608 50.0759 54.2468 -13.1875 -28.7608 -13.1875 39.5504 GPRESSAVG: 44284000 -26.2037 51.185 -28.4621 52.3759 55.1851 -13.3761 -31.2727 -11.4704 38.2804 TIMING: 44284000 CPU: 54147.4, 0.00964204/step Wall: 54147.4, 0.00964204/step, 15.3094 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44284000 1920.5892 10356.2242 6879.9187 95.6446 -81020.6970 366.6386 0.0000 0.0000 24230.3557 -37171.3258 307.9225 -61401.6815 -36991.3407 309.4768 -96.3204 -70.7717 349718.7778 22.0274 22.4206 LDB: ============= START OF LOAD BALANCING ============== 54150.5 LDB: ============== END OF LOAD BALANCING =============== 54150.5 LDB: =============== DONE WITH MIGRATION ================ 54150.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54150.9 LDB: Largest compute 2523 load 0.044051 is 13.4% of average load 0.329926 LDB: Average compute 0.012475 is 3.8% of average load 0.329926 LDB: TIME 54150.9 LOAD: AVG 0.329926 MAX 0.354475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54150.9 LOAD: AVG 0.329926 MAX 0.354475 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54150.9 LOAD: AVG 0.329926 MAX 0.349382 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54150.9 LDB: =============== DONE WITH MIGRATION ================ 54150.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44284500 97.3849 -19.543 -58.867 -19.543 -29.2817 -108.828 -58.867 -108.828 194.771 GPRESSURE: 44284500 152.264 -201.092 -90.4872 -157.273 -124.806 -15.6116 -65.964 -131.22 293.84 PRESSAVG: 44284500 20.8142 -49.2853 34.5731 -49.2853 -23.5015 -30.738 34.5731 -30.738 -25.7837 GPRESSAVG: 44284500 21.4093 -49.361 35.8186 -48.6436 -23.0527 -29.1787 35.1286 -32.1473 -25.8221 TIMING: 44284500 CPU: 54152.2, 0.0096827/step Wall: 54152.2, 0.0096827/step, 15.3726 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44284500 1899.0728 10352.2908 6862.1907 90.8898 -81063.1063 407.8330 0.0000 0.0000 24336.7193 -37114.1100 309.2742 -61450.8292 -36936.5690 310.1761 87.6246 107.0996 351777.3442 -9.4904 -9.1552 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 337.05 -103.719 -387.687 -103.719 -291.893 29.4224 -387.687 29.4224 -330.993 GPRESSURE: 44285000 146.186 -100.694 -393.946 -152.18 -234.414 -44.5878 -320.195 -157.099 -207.145 PRESSAVG: 44285000 0.576193 -29.4095 -43.2646 -29.4095 -33.9387 -34.867 -43.2646 -34.867 2.03681 GPRESSAVG: 44285000 0.732867 -29.2279 -44.987 -30.9717 -35.3865 -35.5612 -41.0651 -34.2185 0.802943 TIMING: 44285000 CPU: 54157.1, 0.00971237/step Wall: 54157.1, 0.00971238/step, 15.4184 hours remaining, 3945.199219 MB of memory 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 1844.7199 10438.1186 6875.6336 91.0605 -81207.5932 518.6541 0.0000 0.0000 24341.6948 -37097.7117 309.3374 -61439.4065 -36921.6021 309.9120 -95.2788 -98.4575 351246.4428 -10.4419 -11.2836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44285000 PRESSURE: 44285500 -602.975 -47.6371 -11.9519 -47.6371 -508.613 76.0785 -11.9519 76.0785 413.613 GPRESSURE: 44285500 -587.21 -147.011 -21.4205 -131.765 -578.061 119.323 14.4044 293.36 454.432 PRESSAVG: 44285500 21.0802 -23.8101 16.956 -23.8101 8.20691 3.33677 16.956 3.33677 -18.925 GPRESSAVG: 44285500 19.7992 -22.2463 17.6912 -23.6628 6.29478 3.53969 14.0148 2.27461 -17.872 TIMING: 44285500 CPU: 54161.9, 0.00965727/step Wall: 54161.9, 0.00965727/step, 15.3296 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44285500 1926.1787 10424.1665 6857.1576 97.2044 -81645.6170 756.4745 0.0000 0.0000 24378.2269 -37206.2084 309.8017 -61584.4353 -37027.3526 309.2340 -232.6583 -236.9465 352165.0600 3.4540 2.7407 LDB: ============= START OF LOAD BALANCING ============== 54166 LDB: ============== END OF LOAD BALANCING =============== 54166 LDB: =============== DONE WITH MIGRATION ================ 54166 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54166.4 LDB: Largest compute 2515 load 0.044784 is 13.6% of average load 0.329962 LDB: Average compute 0.012456 is 3.8% of average load 0.329962 LDB: TIME 54166.4 LOAD: AVG 0.329962 MAX 0.356568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54166.4 LOAD: AVG 0.329962 MAX 0.356568 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54166.4 LOAD: AVG 0.329962 MAX 0.34925 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54166.4 LDB: =============== DONE WITH MIGRATION ================ 54166.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44286000 -436.19 -157.755 36.03 -157.755 4.38843 221.758 36.03 221.758 114.398 GPRESSURE: 44286000 -386.674 -231.313 45.4996 -71.0679 30.3421 256.922 6.80093 49.1277 63.2589 PRESSAVG: 44286000 7.28999 26.3171 4.66825 26.3171 2.50931 1.2881 4.66825 1.2881 -26.4279 GPRESSAVG: 44286000 8.3674 26.4199 5.21391 28.6243 2.24982 1.91788 6.08545 2.62363 -26.5818 TIMING: 44286000 CPU: 54166.8, 0.00974397/step Wall: 54166.8, 0.00974397/step, 15.4658 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44286000 1930.5070 10454.1220 6875.2687 92.1752 -81348.0127 628.5957 0.0000 0.0000 24759.5606 -36607.7834 314.6477 -61367.3441 -36428.7103 312.1890 -105.8015 -97.6911 350330.0649 -5.5429 -5.3215 PRESSURE: 44286500 182.513 -48.4408 202.99 -48.4408 -35.1116 -316.361 202.99 -316.361 508.098 GPRESSURE: 44286500 176.922 -94.0546 154.863 23.2502 -19.4059 -332.085 241.211 -156.988 517.479 PRESSAVG: 44286500 -31.0338 -18.1912 33.2817 -18.1912 87.6947 60.0312 33.2817 60.0312 24.7531 GPRESSAVG: 44286500 -32.1786 -17.9766 31.7534 -18.2927 86.8784 59.2814 33.0361 59.7766 25.113 TIMING: 44286500 CPU: 54171.6, 0.00968731/step Wall: 54171.6, 0.00968731/step, 15.3746 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44286500 1874.3526 10446.8651 6884.8721 87.1687 -81341.3233 648.0442 0.0000 0.0000 24376.2135 -37023.8071 309.7761 -61400.0206 -36843.8924 311.9904 218.4999 224.9984 350558.5180 27.1380 26.6043 PRESSURE: 44287000 902.686 166.695 -266.913 166.695 -8.15435 -91.4785 -266.913 -91.4785 -297.082 GPRESSURE: 44287000 836.275 -35.1372 -210.684 324.293 22.1404 77.3641 -168.95 64.8765 -197.984 PRESSAVG: 44287000 -6.46266 0.153061 59.879 0.153061 40.1963 19.6972 59.879 19.6972 -13.8925 GPRESSAVG: 44287000 -5.39323 3.17318 60.9298 0.781904 38.5155 20.6603 59.9467 17.6357 -13.4706 TIMING: 44287000 CPU: 54176.5, 0.00970642/step Wall: 54176.5, 0.00970642/step, 15.4035 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44287000 1956.9392 10611.8081 6840.8730 84.6280 -81501.4953 780.5612 0.0000 0.0000 24498.9636 -36727.7224 311.3360 -61226.6859 -36553.3047 310.5184 199.1500 220.1437 350363.4428 6.6137 6.5506 LDB: ============= START OF LOAD BALANCING ============== 54181.6 LDB: ============== END OF LOAD BALANCING =============== 54181.6 LDB: =============== DONE WITH MIGRATION ================ 54181.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54182 LDB: Largest compute 2754 load 0.042855 is 13.0% of average load 0.329461 LDB: Average compute 0.012430 is 3.8% of average load 0.329461 LDB: TIME 54182 LOAD: AVG 0.329461 MAX 0.356419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54182 LOAD: AVG 0.329461 MAX 0.356419 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54182 LOAD: AVG 0.329461 MAX 0.34892 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54182 LDB: =============== DONE WITH MIGRATION ================ 54182 Info: useSync: 1 useProxySync: 0 PRESSURE: 44287500 12.4398 282.496 -8.83355 282.496 -65.0414 -42.8864 -8.83355 -42.8864 687.446 GPRESSURE: 44287500 68.1724 360.996 52.5798 301.206 -104.915 -78.8215 -42.8408 -90.7489 753.09 PRESSAVG: 44287500 13.0776 43.1753 3.60449 43.1753 -24.5312 20.521 3.60449 20.521 -2.5106 GPRESSAVG: 44287500 12.2725 42.8413 1.63935 41.7061 -24.6525 18.7471 2.05591 21.4758 -3.40853 TIMING: 44287500 CPU: 54181.3, 0.00972372/step Wall: 54181.3, 0.00972372/step, 15.4297 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44287500 1919.6031 10429.9803 6893.1942 82.9106 -81214.7364 528.4999 0.0000 0.0000 24425.6136 -36934.9347 310.4039 -61360.5482 -36756.0582 310.8119 211.6147 238.7824 350223.1987 -4.6547 -5.2628 PRESSURE: 44288000 -544.714 -349.228 30.8165 -349.228 -780.584 -4.98174 30.8165 -4.98174 -300.958 GPRESSURE: 44288000 -544.35 -493.867 -40.044 -133.805 -662.616 158.181 22.5039 72.7598 -379.994 PRESSAVG: 44288000 -65.7127 27.0209 -29.5666 27.0209 16.763 -4.57402 -29.5666 -4.57402 -0.542085 GPRESSAVG: 44288000 -66.1388 26.3041 -27.144 26.0744 17.0664 -3.94777 -29.3866 -5.44634 -0.727127 TIMING: 44288000 CPU: 54186.2, 0.00972992/step Wall: 54186.2, 0.00972992/step, 15.4381 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44288000 1921.6686 10368.3344 6908.8419 86.1435 -81187.2708 609.3982 0.0000 0.0000 24276.7731 -37016.1110 308.5124 -61292.8841 -36839.3861 310.9099 -542.0853 -528.9866 351859.6717 -16.4973 -16.5998 PRESSURE: 44288500 130.357 376.4 -278.92 376.4 -102.996 -266.431 -278.92 -266.431 523.997 GPRESSURE: 44288500 164.922 256.872 -252.063 365.037 -116.79 -289.945 -262.39 -346.95 544.482 PRESSAVG: 44288500 -5.67093 -3.82939 -14.1711 -3.82939 19.4778 -38.1717 -14.1711 -38.1717 -32.7038 GPRESSAVG: 44288500 -6.6168 -3.87103 -12.4593 -3.0943 19.4375 -38.1761 -14.4511 -38.6418 -32.563 TIMING: 44288500 CPU: 54191.1, 0.00972549/step Wall: 54191.1, 0.00972549/step, 15.4298 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44288500 1928.1333 10295.5015 6843.0717 104.2905 -81381.3762 851.6877 0.0000 0.0000 24328.5904 -37030.1010 309.1709 -61358.6914 -36857.6811 309.9411 183.7859 197.5381 351750.7247 -6.2990 -6.5808 LDB: ============= START OF LOAD BALANCING ============== 54197.1 LDB: ============== END OF LOAD BALANCING =============== 54197.1 LDB: =============== DONE WITH MIGRATION ================ 54197.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54197.5 LDB: Largest compute 2515 load 0.041823 is 12.7% of average load 0.329107 LDB: Average compute 0.012440 is 3.8% of average load 0.329107 LDB: TIME 54197.5 LOAD: AVG 0.329107 MAX 0.359399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54197.5 LOAD: AVG 0.329107 MAX 0.359399 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54197.5 LOAD: AVG 0.329107 MAX 0.347921 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54197.5 LDB: =============== DONE WITH MIGRATION ================ 54197.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44289000 89.7952 54.2179 43.7243 54.2179 -388.424 96.4326 43.7243 96.4326 -734.322 GPRESSURE: 44289000 91.7338 102.751 95.8109 127.01 -379.392 141.169 -94.9714 46.0423 -651.239 PRESSAVG: 44289000 -34.425 17.7079 17.6843 17.7079 1.46404 36.7651 17.6843 36.7651 1.77903 GPRESSAVG: 44289000 -34.6071 18.6781 17.6439 17.9165 1.67959 37.8677 16.5996 35.001 2.86972 TIMING: 44289000 CPU: 54195.9, 0.00964843/step Wall: 54195.9, 0.00964843/step, 15.3062 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44289000 1914.0081 10378.6344 6939.9465 88.5247 -81354.4373 586.6166 0.0000 0.0000 24292.7771 -37153.9300 308.7158 -61446.7071 -36973.5812 309.6994 -344.3170 -312.9657 351515.9984 -10.3940 -10.0193 PRESSURE: 44289500 -443.493 217.738 -109.65 217.738 -271.69 -92.9145 -109.65 -92.9145 376.316 GPRESSURE: 44289500 -467.752 171.225 -29.2353 -9.5282 -290.964 -64.5067 -282.996 -33.883 429.319 PRESSAVG: 44289500 -16.6508 65.5948 8.25389 65.5948 23.9565 71.1737 8.25389 71.1737 -42.6488 GPRESSAVG: 44289500 -16.1768 65.2173 8.41518 64.1 25.0147 71.4575 8.27039 73.1366 -42.6577 TIMING: 44289500 CPU: 54200.8, 0.00976796/step Wall: 54200.8, 0.00976796/step, 15.4944 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44289500 1910.3578 10427.8845 6943.1915 95.4442 -81410.0395 650.9731 0.0000 0.0000 24473.3075 -36908.8808 311.0100 -61382.1883 -36718.6934 310.4755 -112.9554 -109.7990 351140.6591 -11.7811 -11.2733 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 20.5211 187.702 234.286 187.702 -391.439 210.813 234.286 210.813 -262.601 GPRESSURE: 44290000 56.0441 40.2985 160.368 157.759 -326.529 137.325 192.15 290.282 -315.64 PRESSAVG: 44290000 -24.3679 20.3728 28.2696 20.3728 51.2513 13.4673 28.2696 13.4673 -10.0899 GPRESSAVG: 44290000 -24.5119 19.8613 29.664 20.1893 51.4713 14.5109 26.8787 13.3263 -9.13797 TIMING: 44290000 CPU: 54205.7, 0.0097766/step Wall: 54205.7, 0.0097766/step, 15.5068 hours remaining, 3945.199219 MB of memory 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 1920.6200 10465.6624 6906.7769 91.2119 -81607.5713 672.8507 0.0000 0.0000 24460.7680 -37089.6814 310.8506 -61550.4494 -36914.6334 310.2678 -211.1729 -195.3751 350121.4932 5.5978 5.9405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44290000 PRESSURE: 44290500 -164.101 324.639 -16.5457 324.639 105.039 188.958 -16.5457 188.958 161.863 GPRESSURE: 44290500 -293.501 185.162 -44.6552 26.655 110.341 64.6976 75.9444 340.703 308.459 PRESSAVG: 44290500 17.6393 84.1296 -13.3042 84.1296 2.08176 -23.1778 -13.3042 -23.1778 35.224 GPRESSAVG: 44290500 16.4823 85.4115 -12.4893 83.9427 2.56264 -25.0455 -13.6842 -23.1226 35.6781 TIMING: 44290500 CPU: 54210.5, 0.0097322/step Wall: 54210.5, 0.00973219/step, 15.435 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44290500 1856.2091 10404.7808 6897.8394 106.0683 -81467.7215 661.8474 0.0000 0.0000 24528.3007 -37012.6758 311.7088 -61540.9765 -36836.5885 310.0006 34.2671 41.7664 350684.7851 18.3150 18.2410 LDB: ============= START OF LOAD BALANCING ============== 54212.7 LDB: ============== END OF LOAD BALANCING =============== 54212.7 LDB: =============== DONE WITH MIGRATION ================ 54212.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54213.1 LDB: Largest compute 2553 load 0.043009 is 13.0% of average load 0.330044 LDB: Average compute 0.012469 is 3.8% of average load 0.330044 LDB: TIME 54213.1 LOAD: AVG 0.330044 MAX 0.359796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54213.1 LOAD: AVG 0.330044 MAX 0.359796 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54213.1 LOAD: AVG 0.330044 MAX 0.349446 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54213.1 LDB: =============== DONE WITH MIGRATION ================ 54213.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44291000 6.13721 171.619 262.487 171.619 357.85 175.405 262.487 175.405 -226.866 GPRESSURE: 44291000 104.398 95.8271 333.07 129.587 210.706 256.934 273.164 169.646 -138.004 PRESSAVG: 44291000 -70.8012 45.2088 66.4863 45.2088 63.1726 70.5559 66.4863 70.5559 8.74141 GPRESSAVG: 44291000 -70.2034 45.7258 65.3382 43.4421 62.6087 69.7786 65.2156 68.4273 9.83316 TIMING: 44291000 CPU: 54215.4, 0.00974798/step Wall: 54215.4, 0.00974798/step, 15.4587 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44291000 1948.3297 10406.5885 6862.7538 91.8503 -81406.2838 787.2125 0.0000 0.0000 24401.7417 -36907.8073 310.1005 -61309.5490 -36738.7046 310.6745 45.7074 59.0333 351590.1187 0.3709 0.7462 PRESSURE: 44291500 544.476 -194.561 -44.2876 -194.561 -322.027 89.1825 -44.2876 89.1825 -79.2887 GPRESSURE: 44291500 417.243 -89.2686 78.7105 28.4733 -143.117 142.966 -62.1832 55.2529 -88.5895 PRESSAVG: 44291500 -22.9092 20.7367 31.5943 20.7367 3.21133 50.8032 31.5943 50.8032 24.8572 GPRESSAVG: 44291500 -23.7433 19.4893 31.9858 21.0426 1.56532 50.8666 33.5105 48.8626 23.4237 TIMING: 44291500 CPU: 54220.3, 0.00973112/step Wall: 54220.3, 0.00973112/step, 15.4306 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44291500 1935.7063 10505.7071 6918.5401 88.7251 -81503.7184 778.2464 0.0000 0.0000 24188.6672 -37088.1263 307.3927 -61276.7935 -36915.2637 310.0117 47.7200 61.8455 351489.3005 1.7198 0.4152 PRESSURE: 44292000 -507.959 316.333 32.5148 316.333 44.2896 64.4791 32.5148 64.4791 -141.011 GPRESSURE: 44292000 -464.404 274.961 -27.7981 203.925 36.5896 -106.314 -79.2183 121.428 -154.797 PRESSAVG: 44292000 -96.6131 -56.7901 12.6535 -56.7901 83.8833 4.67828 12.6535 4.67828 12.2286 GPRESSAVG: 44292000 -94.7849 -54.6859 11.8019 -56.3942 82.1179 3.59173 12.3131 5.49832 10.5949 TIMING: 44292000 CPU: 54225.2, 0.00983874/step Wall: 54225.2, 0.00983874/step, 15.5999 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44292000 1920.8855 10334.2557 6880.3479 92.2724 -81321.0330 696.0961 0.0000 0.0000 24148.8244 -37248.3510 306.8864 -61397.1754 -37074.4222 309.0918 -201.5602 -194.2038 352112.4577 -0.1671 -0.6907 LDB: ============= START OF LOAD BALANCING ============== 54228.4 LDB: ============== END OF LOAD BALANCING =============== 54228.4 LDB: =============== DONE WITH MIGRATION ================ 54228.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54228.8 LDB: Largest compute 2463 load 0.044566 is 13.5% of average load 0.329342 LDB: Average compute 0.012423 is 3.8% of average load 0.329342 LDB: TIME 54228.8 LOAD: AVG 0.329342 MAX 0.356525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54228.8 LOAD: AVG 0.329342 MAX 0.356525 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54228.8 LOAD: AVG 0.329342 MAX 0.348862 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54228.8 LDB: =============== DONE WITH MIGRATION ================ 54228.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44292500 -73.9801 224.448 8.41983 224.448 -148.487 -31.7752 8.41983 -31.7752 385.446 GPRESSURE: 44292500 155.672 138.819 -135.523 264.46 -171.008 49.4261 -125.597 63.9133 321.354 PRESSAVG: 44292500 -8.95394 -1.01231 -20.9482 -1.01231 -59.372 10.6923 -20.9482 10.6923 -14.687 GPRESSAVG: 44292500 -8.73411 -0.762693 -21.55 -0.00142107 -58.1492 11.9605 -20.2758 8.98609 -16.034 TIMING: 44292500 CPU: 54230.1, 0.00979537/step Wall: 54230.1, 0.00979537/step, 15.5297 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44292500 1885.2559 10375.4985 6879.2785 89.8877 -81257.4039 736.3411 0.0000 0.0000 24359.8558 -36931.2863 309.5682 -61291.1422 -36754.5944 309.7624 54.3265 102.0061 350915.8174 -27.6710 -27.6391 PRESSURE: 44293000 184.689 -42.8696 -90.2599 -42.8696 -392.593 -75.1882 -90.2599 -75.1882 -302.03 GPRESSURE: 44293000 219.412 -4.71938 -56.5527 -29.8244 -412.475 19.271 -135.212 32.9799 -217.929 PRESSAVG: 44293000 36.1901 26.4061 -27.2083 26.4061 12.5289 25.0471 -27.2083 25.0471 -17.39 GPRESSAVG: 44293000 37.5665 26.2128 -25.8736 22.6161 11.9107 22.7162 -28.9732 26.0751 -16.9928 TIMING: 44293000 CPU: 54234.9, 0.00973231/step Wall: 54234.9, 0.00973231/step, 15.4284 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44293000 1906.2194 10458.4745 6825.1631 103.3195 -81333.0232 596.2417 0.0000 0.0000 24585.9697 -36857.6353 312.4417 -61443.6049 -36677.1674 310.6084 -169.9782 -136.9973 351118.5092 10.4430 10.8281 PRESSURE: 44293500 -151.758 -92.727 127.91 -92.727 -376.017 -465.273 127.91 -465.273 -23.1001 GPRESSURE: 44293500 -78.9636 74.2647 -27.5674 -115.038 -316.176 -534.944 42.5824 -326.72 -48.7484 PRESSAVG: 44293500 -9.35913 17.0213 -24.6706 17.0213 75.8396 -70.237 -24.6706 -70.237 -10.4508 GPRESSAVG: 44293500 -8.42308 15.5914 -23.6986 19.7446 76.4093 -70.8778 -23.7268 -69.613 -9.18745 TIMING: 44293500 CPU: 54239.8, 0.00973998/step Wall: 54239.8, 0.00973998/step, 15.4392 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44293500 1997.2444 10311.4498 6811.3965 84.5221 -81193.5139 649.4921 0.0000 0.0000 24285.0665 -37054.3426 308.6178 -61339.4091 -36893.3215 310.5884 -183.6251 -147.9627 350987.3649 18.6766 19.5996 LDB: ============= START OF LOAD BALANCING ============== 54243.9 LDB: ============== END OF LOAD BALANCING =============== 54243.9 LDB: =============== DONE WITH MIGRATION ================ 54243.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54244.3 LDB: Largest compute 77 load 0.042673 is 13.0% of average load 0.328908 LDB: Average compute 0.012449 is 3.8% of average load 0.328908 LDB: TIME 54244.3 LOAD: AVG 0.328908 MAX 0.354567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3945.2 MB LDB: TIME 54244.3 LOAD: AVG 0.328908 MAX 0.354567 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: TIME 54244.3 LOAD: AVG 0.328908 MAX 0.347684 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3945.2 MB LDB: ============== END OF LOAD BALANCING =============== 54244.3 LDB: =============== DONE WITH MIGRATION ================ 54244.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44294000 -371.47 343.922 133.156 343.922 -181.043 30.2144 133.156 30.2144 -96.8173 GPRESSURE: 44294000 -426.614 299.002 364.415 251.66 -158.754 22.9565 -48.5936 -39.3677 -0.31596 PRESSAVG: 44294000 12.8698 -8.09287 7.77257 -8.09287 39.9222 -47.9758 7.77257 -47.9758 -10.189 GPRESSAVG: 44294000 12.5892 -7.66502 6.6072 -8.33091 39.6113 -47.3713 7.31815 -47.6573 -8.97999 TIMING: 44294000 CPU: 54244.7, 0.00966788/step Wall: 54244.7, 0.00966788/step, 15.3236 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44294000 1933.9107 10448.6646 6812.6782 105.7335 -81152.0747 562.1872 0.0000 0.0000 24410.9082 -36877.9923 310.2170 -61288.9005 -36688.5988 309.8700 -216.4437 -195.2281 353778.6302 14.2010 14.4068 PRESSURE: 44294500 -55.2988 212.568 -281.097 212.568 66.3316 126.208 -281.097 126.208 -84.1006 GPRESSURE: 44294500 -111.021 -80.7521 -143.466 138.887 204.92 4.25086 -337.235 135.379 -71.674 PRESSAVG: 44294500 -61.5041 -13.5045 -23.7309 -13.5045 91.9617 -5.1085 -23.7309 -5.1085 0.670848 GPRESSAVG: 44294500 -61.3152 -13.1787 -23.5279 -13.3173 91.2609 -6.55375 -23.2992 -3.52636 1.93684 TIMING: 44294500 CPU: 54249.5, 0.00964702/step Wall: 54249.5, 0.00964702/step, 15.2892 hours remaining, 3945.199219 MB of memory in use. ENERGY: 44294500 1931.0518 10493.0780 6918.0237 91.6603 -81452.0407 772.0239 0.0000 0.0000 24412.6363 -36833.5667 310.2390 -61246.2030 -36666.0127 310.9887 -24.3559 7.4083 351287.6013 10.3761 10.6275 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 -73.654 -29.7771 100.969 -29.7771 207.834 181.56 100.969 181.56 -70.5783 GPRESSURE: 44295000 -117.495 -35.3936 95.1684 115.978 252.488 115.981 58.829 3.33617 -112.742 PRESSAVG: 44295000 -30.2307 11.2873 61.9029 11.2873 32.1407 3.85528 61.9029 3.85528 -15.4018 GPRESSAVG: 44295000 -30.5707 11.4088 60.6021 12.5034 32.5179 3.61158 61.4651 1.43905 -14.8822 TIMING: 44295000 CPU: 54254.3, 0.00968749/step Wall: 54254.3, 0.00968749/step, 15.352 hours remaining, 3951.199219 MB of memory 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 1915.5988 10497.2855 6858.8428 85.2144 -81491.3593 597.2784 0.0000 0.0000 24414.6542 -37122.4851 310.2646 -61537.1393 -36945.2967 310.7721 21.2007 7.4168 351100.4149 -4.4973 -4.3117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44295000 LDB: ============= START OF LOAD BALANCING ============== 54259.4 LDB: ============== END OF LOAD BALANCING =============== 54259.4 LDB: =============== DONE WITH MIGRATION ================ 54259.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54259.8 LDB: Largest compute 77 load 0.044983 is 13.6% of average load 0.330261 LDB: Average compute 0.012499 is 3.8% of average load 0.330261 LDB: TIME 54259.8 LOAD: AVG 0.330261 MAX 0.366374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54259.8 LOAD: AVG 0.330261 MAX 0.366374 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54259.8 LOAD: AVG 0.330261 MAX 0.349239 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54259.8 LDB: =============== DONE WITH MIGRATION ================ 54259.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44295500 -86.2778 71.7752 142.138 71.7752 41.7303 -206.076 142.138 -206.076 351.846 GPRESSURE: 44295500 -43.0003 114.689 131.45 -62.9536 102.458 -74.2345 38.9243 -343.071 279.794 PRESSAVG: 44295500 1.71259 -52.0316 8.54306 -52.0316 -61.5731 20.0293 8.54306 20.0293 -35.6987 GPRESSAVG: 44295500 1.73557 -53.457 7.61869 -51.6848 -62.0283 19.9961 9.20614 18.8268 -35.5077 TIMING: 44295500 CPU: 54259.2, 0.00970775/step Wall: 54259.2, 0.00970774/step, 15.3827 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44295500 1920.1685 10572.2154 6860.4487 81.5147 -81733.3844 873.7094 0.0000 0.0000 24589.8758 -36835.4519 312.4913 -61425.3276 -36665.4673 310.3374 102.4329 113.0839 351094.9377 -31.8531 -31.9335 PRESSURE: 44296000 -354.868 -208.594 -119.848 -208.594 2.23059 136.478 -119.848 136.478 -352.792 GPRESSURE: 44296000 -338.495 -84.6543 -156.126 -173.97 -117.565 196.563 5.01008 105.077 -211.359 PRESSAVG: 44296000 32.5833 -67.8201 -18.0285 -67.8201 -0.0204408 26.2037 -18.0285 26.2037 1.05426 GPRESSAVG: 44296000 33.6861 -66.6957 -17.4554 -65.9885 -0.358653 26.1954 -18.6726 26.0945 0.802058 TIMING: 44296000 CPU: 54264, 0.00962466/step Wall: 54264, 0.00962466/step, 15.2497 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44296000 1892.2682 10537.9399 6847.6011 89.3722 -81150.0848 586.6120 0.0000 0.0000 24436.0531 -36760.2384 310.5365 -61196.2915 -36579.9508 311.0295 -235.1428 -222.4728 351414.9480 11.2057 11.3765 PRESSURE: 44296500 -134.246 55.2437 -251.02 55.2437 198.104 175.309 -251.02 175.309 -105.502 GPRESSURE: 44296500 -155.247 22.4533 -198.039 -123.079 220.507 330.87 -55.1879 8.8662 -114.028 PRESSAVG: 44296500 70.0511 -35.0762 7.39069 -35.0762 -35.5036 16.7936 7.39069 16.7936 -2.12326 GPRESSAVG: 44296500 71.3661 -36.1919 7.44691 -36.0004 -35.3923 15.1195 7.29704 16.1728 -2.68069 TIMING: 44296500 CPU: 54268.8, 0.00968082/step Wall: 54268.8, 0.00968082/step, 15.3374 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44296500 1872.0552 10613.6766 6854.9589 83.5246 -81362.9933 644.6354 0.0000 0.0000 24526.6667 -36767.4759 311.6881 -61294.1426 -36586.5577 311.5124 -13.8813 -16.2561 349756.2198 10.8081 11.0977 LDB: ============= START OF LOAD BALANCING ============== 54274.9 LDB: ============== END OF LOAD BALANCING =============== 54274.9 LDB: =============== DONE WITH MIGRATION ================ 54274.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54275.2 LDB: Largest compute 77 load 0.043828 is 13.3% of average load 0.330238 LDB: Average compute 0.012454 is 3.8% of average load 0.330238 LDB: TIME 54275.2 LOAD: AVG 0.330238 MAX 0.355755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54275.2 LOAD: AVG 0.330238 MAX 0.355755 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54275.3 LOAD: AVG 0.330238 MAX 0.348961 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54275.3 LDB: =============== DONE WITH MIGRATION ================ 54275.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44297000 111.356 -131.702 15.0705 -131.702 -34.3037 265.712 15.0705 265.712 60.8226 GPRESSURE: 44297000 49.5583 -52.3718 60.2446 -109.63 29.3802 238.213 237.86 113.3 150.709 PRESSAVG: 44297000 53.3742 -29.7753 15.7089 -29.7753 -64.0253 21.1747 15.7089 21.1747 -20.1684 GPRESSAVG: 44297000 52.1162 -30.2627 15.6003 -28.9086 -62.3916 21.4173 14.2379 21.3519 -20.4445 TIMING: 44297000 CPU: 54273.6, 0.00963796/step Wall: 54273.6, 0.00963796/step, 15.2681 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44297000 1907.8980 10469.2722 6854.7078 93.0214 -81651.2906 853.0674 0.0000 0.0000 24423.1222 -37050.2017 310.3722 -61473.3239 -36880.0526 310.9299 45.9582 76.5493 350569.3097 -10.2732 -10.2399 PRESSURE: 44297500 -330.415 -168.153 -617.818 -168.153 -378.963 -19.9292 -617.818 -19.9292 14.8668 GPRESSURE: 44297500 -178.198 34.5568 -578.555 -72.9553 -456.328 255.018 -551.139 -8.02096 51.1136 PRESSAVG: 44297500 -15.4922 -25.5729 38.9335 -25.5729 43.1142 12.679 38.9335 12.679 -31.3828 GPRESSAVG: 44297500 -15.7037 -26.1542 39.3086 -24.0606 42.365 10.1668 37.2596 11.491 -31.9323 TIMING: 44297500 CPU: 54278.5, 0.00964266/step Wall: 54278.5, 0.00964266/step, 15.2742 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44297500 1844.4078 10551.0138 6862.0183 102.8300 -81437.9028 576.1186 0.0000 0.0000 24409.2301 -37092.2842 310.1957 -61501.5143 -36912.1344 309.8714 -231.5037 -194.4708 350538.0245 -1.2536 -1.7570 PRESSURE: 44298000 -217.035 204.159 -59.0246 204.159 -52.9109 -165.057 -59.0246 -165.057 -58.8007 GPRESSURE: 44298000 -173.721 72.044 -7.04718 196.988 43.8986 -86.5297 53.1483 -167.385 -155.783 PRESSAVG: 44298000 -6.12543 -24.2536 6.36625 -24.2536 -16.1303 34.2758 6.36625 34.2758 -19.6422 GPRESSAVG: 44298000 -8.07641 -22.6443 5.6678 -25.4237 -15.1806 34.8063 7.25691 32.5318 -18.6013 TIMING: 44298000 CPU: 54283.3, 0.00971117/step Wall: 54283.3, 0.00971117/step, 15.3814 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44298000 1901.9544 10390.1963 6843.8175 86.9539 -81688.0855 956.9966 0.0000 0.0000 24374.7418 -37133.4252 309.7574 -61508.1670 -36952.5470 310.0998 -109.5823 -95.2017 351614.0427 -13.9660 -13.9528 PRESSURE: 44298500 -503.275 -80.2397 224.601 -80.2397 -521.129 136.31 224.601 136.31 -75.013 GPRESSURE: 44298500 -397.985 90.6849 177.8 52.432 -532.604 198.049 296.462 119.905 -133.633 PRESSAVG: 44298500 45.9412 -36.435 -6.84362 -36.435 -40.06 -16.9213 -6.84362 -16.9213 20.0861 GPRESSAVG: 44298500 46.2583 -35.9076 -6.01849 -36.4992 -39.1701 -14.7009 -7.84417 -16.0962 19.5983 TIMING: 44298500 CPU: 54288.2, 0.00970832/step Wall: 54288.2, 0.00970832/step, 15.3756 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44298500 1875.2034 10523.5670 6822.4011 88.6497 -81446.7230 761.3596 0.0000 0.0000 24209.0928 -37166.4495 307.6523 -61375.5422 -36990.5798 309.2372 -366.4725 -354.7405 352225.7628 8.6557 8.8955 LDB: ============= START OF LOAD BALANCING ============== 54290.4 LDB: ============== END OF LOAD BALANCING =============== 54290.4 LDB: =============== DONE WITH MIGRATION ================ 54290.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54290.8 LDB: Largest compute 2514 load 0.041914 is 12.7% of average load 0.329478 LDB: Average compute 0.012430 is 3.8% of average load 0.329478 LDB: TIME 54290.8 LOAD: AVG 0.329478 MAX 0.355732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54290.8 LOAD: AVG 0.329478 MAX 0.355732 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54290.8 LOAD: AVG 0.329478 MAX 0.348827 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54290.8 LDB: =============== DONE WITH MIGRATION ================ 54290.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44299000 -77.1502 -82.6826 371.287 -82.6826 -82.0921 -348.228 371.287 -348.228 -163.547 GPRESSURE: 44299000 -165.785 -64.4148 413.729 -184.513 3.19809 -377.959 216.62 -390.601 -76.9827 PRESSAVG: 44299000 4.72495 -22.0666 25.9305 -22.0666 -18.2153 -8.18489 25.9305 -8.18489 29.5012 GPRESSAVG: 44299000 5.76193 -22.1221 23.9842 -23.1005 -16.9936 -9.43235 26.6979 -7.02107 31.3932 TIMING: 44299000 CPU: 54293, 0.0097393/step Wall: 54293, 0.0097393/step, 15.4233 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44299000 1885.4297 10449.3351 6831.9802 83.8065 -81059.8242 557.3330 0.0000 0.0000 24425.8239 -36826.1158 310.4065 -61251.9397 -36652.5928 310.6374 -107.5965 -79.8566 351729.6751 5.3369 6.7205 PRESSURE: 44299500 424.66 -43.4921 -350.607 -43.4921 477.218 -209.225 -350.607 -209.225 121.581 GPRESSURE: 44299500 679.01 68.971 -402.121 -246.913 314.266 -172.821 -341.952 -100.996 64.0031 PRESSAVG: 44299500 -46.465 53.6246 32.1457 53.6246 -0.259479 -15.2387 32.1457 -15.2387 19.4585 GPRESSAVG: 44299500 -45.49 54.8498 34.0588 52.3389 0.440079 -14.3629 31.8157 -13.1513 18.7574 TIMING: 44299500 CPU: 54297.9, 0.00964642/step Wall: 54297.9, 0.00964642/step, 15.2748 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44299500 1868.3267 10428.4302 6822.8968 89.9412 -81524.0469 857.7098 0.0000 0.0000 24456.0394 -37000.7028 310.7905 -61456.7422 -36827.2485 310.8167 341.1527 352.4264 351171.3538 -9.0887 -8.7641 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 211.415 -160.821 213.523 -160.821 492.803 -224.962 213.523 -224.962 -165.312 GPRESSURE: 44300000 124.64 -135.484 134.944 -121.621 545.972 -167.631 275.216 -254.529 -55.8594 PRESSAVG: 44300000 -32.3054 17.6654 -0.520357 17.6654 32.7098 -2.96407 -0.520357 -2.96407 -8.85468 GPRESSAVG: 44300000 -32.9492 19.0434 -1.34946 17.8662 30.3962 -1.94538 -3.02616 -4.62706 -9.61073 TIMING: 44300000 CPU: 54302.8, 0.00986438/step Wall: 54302.8, 0.00986439/step, 15.6186 hours remaining, 3951.199219 MB of memory 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 1937.7935 10301.2319 6859.3393 96.8097 -81338.3202 843.0550 0.0000 0.0000 24485.5060 -36814.5847 311.1650 -61300.0907 -36636.7941 310.4850 179.6353 204.9177 350192.3268 -2.8168 -4.0546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44300000 LDB: ============= START OF LOAD BALANCING ============== 54306 LDB: ============== END OF LOAD BALANCING =============== 54306 LDB: =============== DONE WITH MIGRATION ================ 54306 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54306.4 LDB: Largest compute 2514 load 0.041919 is 12.7% of average load 0.331026 LDB: Average compute 0.012440 is 3.8% of average load 0.331026 LDB: TIME 54306.4 LOAD: AVG 0.331026 MAX 0.36105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54306.4 LOAD: AVG 0.331026 MAX 0.36105 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54306.4 LOAD: AVG 0.331026 MAX 0.349986 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54306.4 LDB: =============== DONE WITH MIGRATION ================ 54306.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44300500 307.712 37.6725 141.518 37.6725 -435.755 -303.141 141.518 -303.141 -149.659 GPRESSURE: 44300500 341.596 -132.61 174.719 -9.28112 -463.717 -215.023 274.564 -285.975 -99.5852 PRESSAVG: 44300500 81.1265 32.1477 -12.2739 32.1477 3.96514 -27.9584 -12.2739 -27.9584 -12.1092 GPRESSAVG: 44300500 79.3766 31.1041 -11.3369 30.7109 3.43823 -27.6875 -10.6071 -29.1066 -13.0333 TIMING: 44300500 CPU: 54307.6, 0.00966945/step Wall: 54307.6, 0.00966945/step, 15.3086 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44300500 1943.5990 10410.9357 6864.5643 99.4555 -81277.8718 696.4641 0.0000 0.0000 24180.5579 -37082.2951 307.2897 -61262.8531 -36910.7239 310.3320 -92.5670 -73.9022 351153.1188 24.3275 23.2605 PRESSURE: 44301000 -134.568 -144.863 93.2053 -144.863 244.527 -26.9331 93.2053 -26.9331 494.531 GPRESSURE: 44301000 -140.303 -82.7099 -0.398586 -243.588 344.182 161.579 109.472 -134.583 480.644 PRESSAVG: 44301000 49.4476 67.4026 13.4852 67.4026 -33.7417 -25.7598 13.4852 -25.7598 20.8426 GPRESSAVG: 44301000 49.5615 67.9057 12.8199 65.6339 -32.6573 -24.5428 13.9413 -24.7197 20.7412 TIMING: 44301000 CPU: 54312.5, 0.00968527/step Wall: 54312.5, 0.00968527/step, 15.3323 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44301000 1924.4042 10293.5219 6850.2029 83.6122 -81055.6070 646.3349 0.0000 0.0000 24389.5076 -36868.0233 309.9450 -61257.5309 -36682.1066 310.6256 201.4964 228.1740 351863.8801 12.1829 12.5485 PRESSURE: 44301500 44.1604 56.8047 -654.277 56.8047 -99.3631 -1.03451 -654.277 -1.03451 -482.57 GPRESSURE: 44301500 -9.06394 194.748 -671.852 -57.7093 -104.313 -26.8635 -453.722 48.6434 -414.389 PRESSAVG: 44301500 55.5959 35.4922 -34.0958 35.4922 -63.4577 -3.05204 -34.0958 -3.05204 21.2306 GPRESSAVG: 44301500 54.1722 35.4549 -34.8671 34.4266 -62.6647 -1.34314 -34.2526 -3.369 19.5994 TIMING: 44301500 CPU: 54317.4, 0.00976363/step Wall: 54317.4, 0.00976363/step, 15.455 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44301500 1913.5536 10440.7961 6847.0796 95.7846 -81342.4492 629.9136 0.0000 0.0000 24312.4847 -37102.8370 308.9662 -61415.3216 -36925.6013 310.8678 -179.2577 -175.9220 351505.5133 4.4563 3.7023 LDB: ============= START OF LOAD BALANCING ============== 54321.5 LDB: ============== END OF LOAD BALANCING =============== 54321.5 LDB: =============== DONE WITH MIGRATION ================ 54321.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54321.9 LDB: Largest compute 2629 load 0.044569 is 13.5% of average load 0.329971 LDB: Average compute 0.012443 is 3.8% of average load 0.329971 LDB: TIME 54321.9 LOAD: AVG 0.329971 MAX 0.35321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54321.9 LOAD: AVG 0.329971 MAX 0.35321 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54321.9 LOAD: AVG 0.329971 MAX 0.348469 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54321.9 LDB: =============== DONE WITH MIGRATION ================ 54321.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44302000 158.733 64.2505 196.258 64.2505 145.834 -150.822 196.258 -150.822 -58.2817 GPRESSURE: 44302000 82.3788 98.4556 287.134 -13.8486 210.727 -0.722703 154.128 -263.025 -60.3836 PRESSAVG: 44302000 94.9475 41.0642 -53.1834 41.0642 -59.2693 -33.458 -53.1834 -33.458 -23.3168 GPRESSAVG: 44302000 94.9764 42.0499 -52.1298 40.5316 -60.1648 -32.5407 -54.1855 -32.981 -23.246 TIMING: 44302000 CPU: 54322.2, 0.00971237/step Wall: 54322.2, 0.00971237/step, 15.3725 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44302000 1951.8665 10414.8666 6820.0032 79.5244 -81409.6812 629.9827 0.0000 0.0000 24390.7548 -37122.6830 309.9609 -61513.4378 -36942.4342 309.9321 82.0951 77.5741 349992.9612 4.1204 3.8552 PRESSURE: 44302500 -362.341 -197.562 -38.8624 -197.562 -333.132 148.564 -38.8624 148.564 -53.8785 GPRESSURE: 44302500 -247.949 -297.336 23.5061 -127.51 -354.79 206.106 -168.095 125.926 -17.5105 PRESSAVG: 44302500 1.54778 98.7794 -14.6677 98.7794 0.839817 -16.2777 -14.6677 -16.2777 -4.16968 GPRESSAVG: 44302500 0.158036 99.503 -14.7361 98.2353 2.16573 -15.9195 -14.9863 -16.8956 -3.40996 TIMING: 44302500 CPU: 54327, 0.00964669/step Wall: 54327, 0.0096467/step, 15.2672 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44302500 1965.8075 10502.1312 6845.3552 82.5151 -81395.8407 523.7428 0.0000 0.0000 24522.9238 -36953.3650 311.6405 -61476.2889 -36770.5972 310.8866 -249.7836 -206.7498 350501.5249 -0.5940 -0.3621 PRESSURE: 44303000 234.165 -79.1872 399.71 -79.1872 -331.865 9.32247 399.71 9.32247 596.278 GPRESSURE: 44303000 270.933 -184.526 269.307 -54.3236 -283.76 30.7627 259.647 -15.4528 538.881 PRESSAVG: 44303000 2.13128 80.7699 -6.3903 80.7699 -24.2789 -29.1528 -6.3903 -29.1528 23.7188 GPRESSAVG: 44303000 0.0630604 81.2026 -6.87543 79.7454 -24.4173 -29.2136 -3.21521 -29.4844 23.625 TIMING: 44303000 CPU: 54331.9, 0.00973367/step Wall: 54331.9, 0.00973367/step, 15.4035 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44303000 1919.0782 10457.3735 6848.8293 82.0333 -81554.8005 754.2015 0.0000 0.0000 24704.1849 -36789.0998 313.9440 -61493.2847 -36604.8566 311.3353 166.1927 175.3510 349324.6053 0.5238 -0.2431 LDB: ============= START OF LOAD BALANCING ============== 54337 LDB: ============== END OF LOAD BALANCING =============== 54337 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54337 LDB: ============= START OF LOAD BALANCING ============== 54337.4 LDB: Largest compute 2558 load 0.040136 is 12.2% of average load 0.329129 LDB: Average compute 0.012460 is 3.8% of average load 0.329129 LDB: TIME 54337.4 LOAD: AVG 0.329129 MAX 0.358688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54337.4 LOAD: AVG 0.329129 MAX 0.358688 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54337.4 LOAD: AVG 0.329129 MAX 0.347904 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54337.4 LDB: =============== DONE WITH MIGRATION ================ 54337.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44303500 160.566 -65.9329 -398.089 -65.9329 375.045 -193.527 -398.089 -193.527 95.5394 GPRESSURE: 44303500 154.219 -53.9704 -362.585 -86.3153 506.058 -211.727 -413.202 -100.642 10.1375 PRESSAVG: 44303500 -11.9435 19.7038 -39.3516 19.7038 -40.8155 33.2415 -39.3516 33.2415 -12.4857 GPRESSAVG: 44303500 -10.6484 20.3402 -39.0667 19.8434 -38.0969 35.5229 -40.9915 32.7873 -12.385 TIMING: 44303500 CPU: 54336.8, 0.00972371/step Wall: 54336.8, 0.0097237/step, 15.3864 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44303500 1911.3591 10398.7120 6852.2908 88.4170 -81688.8961 665.6374 0.0000 0.0000 24536.8409 -37235.6389 311.8174 -61772.4798 -37052.1984 311.6942 210.3833 223.4717 349928.0163 -21.7482 -20.3768 PRESSURE: 44304000 261.334 -61.5062 439.079 -61.5062 -170.762 -208.852 439.079 -208.852 144.047 GPRESSURE: 44304000 386.346 11.924 360.442 -47.4199 -84.3916 -188.119 396.178 -136.948 42.2411 PRESSAVG: 44304000 -38.6418 83.5263 -8.15786 83.5263 -13.6368 29.1108 -8.15786 29.1108 -4.26404 GPRESSAVG: 44304000 -38.1613 83.8168 -8.4009 83.6854 -12.8973 30.9492 -8.21357 28.4097 -3.36865 TIMING: 44304000 CPU: 54341.6, 0.0096467/step Wall: 54341.6, 0.0096467/step, 15.2632 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44304000 1892.3059 10408.4083 6834.5665 81.2441 -81531.4829 794.9036 0.0000 0.0000 24361.9119 -37158.1426 309.5943 -61520.0545 -36984.9141 308.6508 78.2061 114.7318 351654.4031 -18.8476 -18.1424 PRESSURE: 44304500 -46.9157 23.3776 407.343 23.3776 -259.897 -389.357 407.343 -389.357 275.825 GPRESSURE: 44304500 -45.4881 0.169531 340.213 -105.805 -101.906 -489.449 498.409 -699.617 172.279 PRESSAVG: 44304500 23.6146 -15.3928 3.82153 -15.3928 15.5432 -1.34449 3.82153 -1.34449 15.1092 GPRESSAVG: 44304500 25.3954 -14.4637 4.45919 -14.5197 16.7619 -2.39025 4.18492 -0.909725 15.2883 TIMING: 44304500 CPU: 54346.4, 0.00968528/step Wall: 54346.4, 0.00968528/step, 15.3229 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44304500 1894.2852 10380.6425 6822.6326 79.0482 -81481.8075 663.6971 0.0000 0.0000 24340.4526 -37301.0492 309.3216 -61641.5018 -37121.0685 309.4069 -10.3292 8.2952 350312.9684 18.0890 19.1485 LDB: ============= START OF LOAD BALANCING ============== 54352.5 LDB: ============== END OF LOAD BALANCING =============== 54352.5 LDB: =============== DONE WITH MIGRATION ================ 54352.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54352.9 LDB: Largest compute 2463 load 0.045087 is 13.6% of average load 0.332010 LDB: Average compute 0.012514 is 3.8% of average load 0.332010 LDB: TIME 54352.9 LOAD: AVG 0.33201 MAX 0.355001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54352.9 LOAD: AVG 0.33201 MAX 0.355001 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54352.9 LOAD: AVG 0.33201 MAX 0.351452 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54352.9 LDB: =============== DONE WITH MIGRATION ================ 54352.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44305000 WRITING COORDINATES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44305000 -338.467 -37.8169 -291.999 -37.8169 5.06096 75.1756 -291.999 75.1756 -19.177 GPRESSURE: 44305000 -74.4146 -173.042 -305.686 -51.5583 -1.69515 47.205 -243.528 -48.995 -152.364 PRESSAVG: 44305000 70.5367 21.9952 -8.33462 21.9952 -74.4194 -19.5331 -8.33462 -19.5331 -11.363 GPRESSAVG: 44305000 70.1472 21.1525 -7.89912 23.4586 -73.2239 -20.7135 -8.76025 -19.2267 -12.2795 TIMING: 44305000 CPU: 54351.3, 0.00977148/step Wall: 54351.3, 0.00977148/step, 15.4579 hours remaining, 3951.199219 MB of memory 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 1924.0461 10371.2315 6817.6294 97.3059 -81139.3173 397.9895 0.0000 0.0000 24353.9933 -37177.1216 309.4937 -61531.1149 -37004.6856 309.5392 -117.5278 -76.1578 350504.6217 -5.0819 -5.1187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44305000 PRESSURE: 44305500 -181.114 370.029 -224.009 370.029 -18.8914 -149.143 -224.009 -149.143 -445.751 GPRESSURE: 44305500 -135.827 367.729 -254.472 446.825 -21.1452 -148.085 -106.147 -253.072 -451.4 PRESSAVG: 44305500 24.6026 31.929 -86.2061 31.929 -25.994 41.6453 -86.2061 41.6453 21.8314 GPRESSAVG: 44305500 25.0143 34.2063 -84.4019 30.0819 -27.1515 42.7831 -87.1522 43.4093 23.4693 TIMING: 44305500 CPU: 54356.1, 0.00964166/step Wall: 54356.1, 0.00964166/step, 15.2512 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44305500 1892.4329 10411.8949 6824.5491 87.0999 -81241.3562 467.1136 0.0000 0.0000 24311.3983 -37246.8675 308.9524 -61558.2658 -37081.9976 309.5712 -215.2520 -202.7909 349287.9324 6.8133 7.1107 PRESSURE: 44306000 -552.628 174.076 -353.927 174.076 39.8284 405.272 -353.927 405.272 -416.707 GPRESSURE: 44306000 -390.857 166.124 -219.538 174.159 -82.6445 382.359 -269.387 242.88 -339.435 PRESSAVG: 44306000 43.7723 57.5951 -47.3741 57.5951 -67.9234 -13.0983 -47.3741 -13.0983 15.1456 GPRESSAVG: 44306000 44.7525 56.9274 -46.7116 57.6905 -68.9653 -12.5464 -48.9181 -14.9222 14.6646 TIMING: 44306000 CPU: 54361, 0.00962296/step Wall: 54361, 0.00962296/step, 15.2203 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44306000 1897.3018 10428.0007 6875.0404 100.5754 -81628.9578 762.7232 0.0000 0.0000 24378.7025 -37186.6138 309.8077 -61565.3163 -37013.9763 309.8267 -309.8356 -270.9788 351064.3500 -3.0018 -3.1828 PRESSURE: 44306500 804.983 110.827 -111.939 110.827 131.546 120.412 -111.939 120.412 35.02 GPRESSURE: 44306500 747.563 193.872 -173.078 -115.092 225.457 130.342 -205.369 164.985 139.3 PRESSAVG: 44306500 34.1793 14.6679 -73.5464 14.6679 -24.1831 3.84443 -73.5464 3.84443 10.8298 GPRESSAVG: 44306500 33.6609 15.3801 -73.9193 15.4029 -22.2859 2.94284 -72.648 6.80463 10.5545 TIMING: 44306500 CPU: 54365.8, 0.0096443/step Wall: 54365.8, 0.00964429/step, 15.2527 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44306500 1874.2883 10528.7426 6885.5475 97.5840 -81657.1429 750.8334 0.0000 0.0000 24317.7856 -37202.3614 309.0336 -61520.1470 -37028.8930 309.7395 323.8496 370.7732 348707.2420 6.9420 7.3098 LDB: ============= START OF LOAD BALANCING ============== 54368 LDB: ============== END OF LOAD BALANCING =============== 54368 LDB: =============== DONE WITH MIGRATION ================ 54368 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54368.4 LDB: Largest compute 2463 load 0.041181 is 12.5% of average load 0.330557 LDB: Average compute 0.012491 is 3.8% of average load 0.330557 LDB: TIME 54368.4 LOAD: AVG 0.330557 MAX 0.355074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54368.4 LOAD: AVG 0.330557 MAX 0.355074 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54368.4 LOAD: AVG 0.330557 MAX 0.34829 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54368.4 LDB: =============== DONE WITH MIGRATION ================ 54368.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44307000 242.804 330.213 -292.134 330.213 -222.196 87.0565 -292.134 87.0565 -61.5026 GPRESSURE: 44307000 172.929 252.594 -278.721 62.9683 -218.233 -105.567 -238.067 -36.2081 90.3024 PRESSAVG: 44307000 30.6698 9.08391 -19.641 9.08391 -24.0923 -18.6059 -19.641 -18.6059 -0.200472 GPRESSAVG: 44307000 30.423 11.3296 -20.5198 7.52948 -24.972 -18.9071 -20.0417 -18.3615 -1.02234 TIMING: 44307000 CPU: 54370.6, 0.00966676/step Wall: 54370.6, 0.00966677/step, 15.2869 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44307000 1909.9886 10442.4722 6797.8222 83.6482 -81136.5258 461.3862 0.0000 0.0000 24461.8197 -36979.3887 310.8640 -61441.2084 -36791.8707 309.6464 -13.6315 14.9993 351631.5473 2.1257 1.4762 PRESSURE: 44307500 209.027 397.054 229.428 397.054 242.64 -87.9696 229.428 -87.9696 423.878 GPRESSURE: 44307500 243.597 378.471 142.951 409.854 364.171 -72.1281 199.473 -107.862 336.893 PRESSAVG: 44307500 -17.4406 36.274 -34.6117 36.274 -17.1267 -20.4321 -34.6117 -20.4321 -15.2981 GPRESSAVG: 44307500 -18.1167 36.6006 -34.8537 37.7918 -15.4882 -19.6744 -32.4877 -20.7164 -17.1687 TIMING: 44307500 CPU: 54375.5, 0.00970753/step Wall: 54375.5, 0.00970753/step, 15.35 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44307500 1957.6009 10294.0385 6868.1159 91.9485 -81559.4080 947.7642 0.0000 0.0000 24379.3026 -37020.6374 309.8153 -61399.9399 -36836.0003 310.1772 291.8481 314.8870 351377.9289 -16.6218 -16.9245 PRESSURE: 44308000 274.062 80.6748 130.573 80.6748 -263.76 45.8922 130.573 45.8922 -449.705 GPRESSURE: 44308000 278.624 258.008 -1.08648 214.034 -332.406 101.637 -97.8726 94.2143 -403.013 PRESSAVG: 44308000 27.336 59.6157 -63.248 59.6157 -49.8361 -24.0496 -63.248 -24.0496 8.20403 GPRESSAVG: 44308000 27.9806 60.3717 -60.4032 60.2218 -52.6174 -23.8548 -62.6591 -23.7045 9.25016 TIMING: 44308000 CPU: 54380.3, 0.00967938/step Wall: 54380.3, 0.00967938/step, 15.3042 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44308000 1850.6206 10419.6948 6883.4855 102.8376 -81449.2216 663.8859 0.0000 0.0000 24340.1406 -37188.5565 309.3177 -61528.6972 -37013.5678 309.0395 -146.4675 -152.2651 351033.5919 -4.7654 -5.1289 LDB: ============= START OF LOAD BALANCING ============== 54383.5 LDB: ============== END OF LOAD BALANCING =============== 54383.5 LDB: =============== DONE WITH MIGRATION ================ 54383.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54383.9 LDB: Largest compute 2464 load 0.041765 is 12.6% of average load 0.331640 LDB: Average compute 0.012505 is 3.8% of average load 0.331640 LDB: TIME 54383.9 LOAD: AVG 0.33164 MAX 0.357001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54383.9 LOAD: AVG 0.33164 MAX 0.357001 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54383.9 LOAD: AVG 0.33164 MAX 0.351378 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54383.9 LDB: =============== DONE WITH MIGRATION ================ 54383.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44308500 -468.067 -282.274 -173.193 -282.274 104.682 34.143 -173.193 34.143 129.658 GPRESSURE: 44308500 -261.418 -141.545 -96.5632 -403.027 -49.3973 163.951 -57.7238 105.746 164.577 PRESSAVG: 44308500 -55.8558 33.4622 -14.3521 33.4622 -22.7956 -65.5378 -14.3521 -65.5378 -5.13131 GPRESSAVG: 44308500 -55.6416 32.5337 -15.8752 34.2822 -23.2841 -64.4184 -14.5313 -64.105 -5.70173 TIMING: 44308500 CPU: 54385.2, 0.00969955/step Wall: 54385.2, 0.00969955/step, 15.3347 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44308500 1891.7265 10357.4759 6917.5284 95.1426 -81069.1530 443.7097 0.0000 0.0000 24303.8907 -37059.6792 308.8570 -61363.5699 -36883.0879 309.2963 -77.9088 -48.7462 350670.1926 -27.9276 -28.2092 PRESSURE: 44309000 300.807 152.036 119.761 152.036 156.714 66.0014 119.761 66.0014 -160.223 GPRESSURE: 44309000 303.85 47.8192 177.221 137.897 130.707 -68.1727 27.7556 -21.8372 -60.7716 PRESSAVG: 44309000 47.3749 45.2105 13.1902 45.2105 -61.071 0.738312 13.1902 0.738312 23.2189 GPRESSAVG: 44309000 47.7842 46.5478 13.6901 43.9994 -61.5286 -1.61993 11.9792 -0.671389 22.7966 TIMING: 44309000 CPU: 54390, 0.0097149/step Wall: 54390, 0.0097149/step, 15.3576 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44309000 1901.5855 10538.7295 6849.4937 78.9127 -81570.4074 738.6677 0.0000 0.0000 24308.9052 -37154.1130 308.9207 -61463.0183 -36987.1795 310.0365 99.0989 124.5950 350036.4320 3.1743 3.0174 PRESSURE: 44309500 23.345 -253.914 140.916 -253.914 -511.093 -259.258 140.916 -259.258 65.2053 GPRESSURE: 44309500 -109.782 -151.667 -30.1076 -134.015 -375.548 -268.192 91.1361 -186.601 128.359 PRESSAVG: 44309500 43.2819 40.7531 -25.5481 40.7531 11.5596 -25.6631 -25.5481 -25.6631 -20.4364 GPRESSAVG: 44309500 44.6773 40.4324 -25.9195 39.4373 11.8469 -24.4375 -25.818 -27.7035 -21.0945 TIMING: 44309500 CPU: 54394.9, 0.0096899/step Wall: 54394.9, 0.0096899/step, 15.3168 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44309500 1862.0974 10370.3356 6874.8282 84.4186 -81363.7239 487.6316 0.0000 0.0000 24287.9014 -37396.5110 308.6538 -61684.4124 -37215.7539 309.7165 -140.8476 -118.9901 351588.9306 11.4684 11.8099 LDB: ============= START OF LOAD BALANCING ============== 54399 LDB: ============== END OF LOAD BALANCING =============== 54399 LDB: =============== DONE WITH MIGRATION ================ 54399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54399.4 LDB: Largest compute 2522 load 0.041811 is 12.6% of average load 0.330733 LDB: Average compute 0.012491 is 3.8% of average load 0.330733 LDB: TIME 54399.4 LOAD: AVG 0.330733 MAX 0.354482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54399.4 LOAD: AVG 0.330733 MAX 0.354482 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54399.4 LOAD: AVG 0.330733 MAX 0.349459 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54399.4 LDB: =============== DONE WITH MIGRATION ================ 54399.4 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 -268.008 61.2784 -165.442 61.2784 -427.614 16.5296 -165.442 16.5296 -409.801 GPRESSURE: 44310000 -472.077 96.51 -137.762 156.564 -262.377 -54.3693 -191.073 71.7654 -300.716 PRESSAVG: 44310000 17.6585 31.817 21.4138 31.817 -34.7635 46.929 21.4138 46.929 -4.23478 GPRESSAVG: 44310000 18.8268 28.8289 22.0086 31.1687 -33.1104 48.3816 20.3879 47.736 -4.18071 TIMING: 44310000 CPU: 54399.7, 0.0097348/step Wall: 54399.7, 0.0097348/step, 15.3864 hours remaining, 3951.199219 MB of memory 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 1912.3635 10499.5220 6845.1361 88.0633 -81085.0253 377.2472 0.0000 0.0000 24372.8467 -36989.8463 309.7333 -61362.6930 -36813.9526 309.8582 -368.4744 -345.0566 350594.0444 -7.1132 -6.1548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44310000 PRESSURE: 44310500 -57.9626 -189.47 -405.476 -189.47 320.431 184.809 -405.476 184.809 -227.812 GPRESSURE: 44310500 -148.446 -258.656 -462.192 -245.52 425.591 205.367 -350.996 129.234 -158.17 PRESSAVG: 44310500 16.5327 -10.323 -44.1985 -10.323 30.0468 48.1164 -44.1985 48.1164 -21.5715 GPRESSAVG: 44310500 16.5374 -9.95932 -44.3055 -10.0173 30.0034 48.3345 -44.7377 49.9665 -22.8262 TIMING: 44310500 CPU: 54404.6, 0.00970549/step Wall: 54404.6, 0.00970549/step, 15.3387 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44310500 1894.0011 10520.3334 6834.5313 78.3823 -81371.1073 624.0483 0.0000 0.0000 24395.6925 -37024.1184 310.0236 -61419.8109 -36838.1464 310.7018 11.5521 39.6582 350792.2469 8.3360 7.9048 PRESSURE: 44311000 493.134 -174.457 -5.45066 -174.457 -257.879 -229.998 -5.45066 -229.998 898.909 GPRESSURE: 44311000 508.659 -42.9969 -6.1 -208.688 -120.997 -82.0162 -32.4937 -168.392 767.517 PRESSAVG: 44311000 57.7711 40.2265 -14.1272 40.2265 -10.609 -9.3113 -14.1272 -9.3113 11.3699 GPRESSAVG: 44311000 56.8496 40.1987 -15.3112 41.55 -10.3035 -8.04951 -14.0259 -8.69156 11.2694 TIMING: 44311000 CPU: 54409.4, 0.00969282/step Wall: 54409.4, 0.00969282/step, 15.3173 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44311000 1921.0040 10414.8060 6884.5107 89.9087 -81555.5155 779.6916 0.0000 0.0000 24478.0727 -36987.5217 311.0705 -61465.5944 -36819.2249 311.7223 378.0543 385.0600 350270.2468 19.5107 19.2718 LDB: ============= START OF LOAD BALANCING ============== 54414.5 LDB: ============== END OF LOAD BALANCING =============== 54414.5 LDB: =============== DONE WITH MIGRATION ================ 54414.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54414.9 LDB: Largest compute 2504 load 0.041547 is 12.6% of average load 0.330671 LDB: Average compute 0.012465 is 3.8% of average load 0.330671 LDB: TIME 54414.9 LOAD: AVG 0.330671 MAX 0.367956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54414.9 LOAD: AVG 0.330671 MAX 0.367956 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54414.9 LOAD: AVG 0.330671 MAX 0.349599 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54414.9 LDB: =============== DONE WITH MIGRATION ================ 54414.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44311500 -698.383 235.66 74.0745 235.66 -148.116 5.50444 74.0745 5.50444 -121.761 GPRESSURE: 44311500 -563.508 -15.3842 40.4154 174.082 -372.325 -21.9457 -94.2134 -98.5449 4.314 PRESSAVG: 44311500 110.171 24.3972 -72.4062 24.3972 -38.2653 5.26609 -72.4062 5.26609 5.01194 GPRESSAVG: 44311500 110.018 23.7765 -72.6968 22.895 -38.0005 3.73563 -76.7956 2.5874 5.25027 TIMING: 44311500 CPU: 54414.3, 0.00970995/step Wall: 54414.3, 0.00970995/step, 15.3431 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44311500 1963.5625 10492.2118 6852.8580 85.8516 -81394.5210 708.4718 0.0000 0.0000 24382.6684 -36908.8971 309.8581 -61291.5655 -36741.1745 310.5170 -322.7534 -310.5063 351348.7357 25.6393 25.7560 PRESSURE: 44312000 -141.879 -167.072 123.371 -167.072 -40.4781 132.915 123.371 132.915 -386.27 GPRESSURE: 44312000 -57.5006 -21.9759 198.256 -162.036 -73.3773 244.264 -89.4598 64.3537 -438.155 PRESSAVG: 44312000 12.3536 62.7997 -34.5673 62.7997 -58.5828 -29.5055 -34.5673 -29.5055 22.2317 GPRESSAVG: 44312000 12.3572 63.2226 -34.1911 63.0645 -56.4153 -30.7616 -32.3738 -26.9494 22.5657 TIMING: 44312000 CPU: 54419.1, 0.00969717/step Wall: 54419.1, 0.00969717/step, 15.3215 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44312000 1886.5770 10455.5681 6921.3175 82.6859 -81324.2304 505.0489 0.0000 0.0000 24297.0710 -37175.9619 308.7703 -61473.0330 -36999.8605 310.3689 -189.5423 -189.6777 349528.3087 -7.9992 -7.1641 PRESSURE: 44312500 -290.719 -331.5 -54.3868 -331.5 179.172 297.182 -54.3868 297.182 -553.235 GPRESSURE: 44312500 -202.806 -352.979 46.6689 -299.881 49.4998 203.254 -182.353 225.716 -506.877 PRESSAVG: 44312500 38.4289 11.339 -9.28096 11.339 -31.1818 6.20538 -9.28096 6.20538 -17.5363 GPRESSAVG: 44312500 38.4598 9.589 -8.05009 11.3 -31.3334 6.56859 -9.47993 7.51666 -15.8822 TIMING: 44312500 CPU: 54424, 0.00965131/step Wall: 54424, 0.00965131/step, 15.2477 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44312500 1897.1492 10424.6345 6949.3889 100.7742 -81606.2581 678.1713 0.0000 0.0000 24548.1074 -37008.0326 311.9605 -61556.1400 -36832.7409 309.6822 -221.5942 -220.0610 350495.7736 -3.4297 -2.9186 LDB: ============= START OF LOAD BALANCING ============== 54430 LDB: ============== END OF LOAD BALANCING =============== 54430 LDB: =============== DONE WITH MIGRATION ================ 54430 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54430.4 LDB: Largest compute 2522 load 0.042177 is 12.8% of average load 0.329475 LDB: Average compute 0.012458 is 3.8% of average load 0.329475 LDB: TIME 54430.4 LOAD: AVG 0.329475 MAX 0.358462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54430.4 LOAD: AVG 0.329475 MAX 0.358462 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54430.4 LOAD: AVG 0.329475 MAX 0.348818 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54430.4 LDB: =============== DONE WITH MIGRATION ================ 54430.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44313000 -370.035 -147.767 11.2383 -147.767 -114.657 -150.828 11.2383 -150.828 131.259 GPRESSURE: 44313000 -390.252 -219.458 -62.3927 -24.9808 -173.797 -181.055 -146.378 -253.301 266.568 PRESSAVG: 44313000 40.6511 -63.6761 65.4167 -63.6761 -47.049 -44.3005 65.4167 -44.3005 -3.01786 GPRESSAVG: 44313000 41.6398 -62.702 63.7386 -62.1771 -48.9828 -45.0783 67.0366 -44.7623 -2.0365 TIMING: 44313000 CPU: 54428.8, 0.00969296/step Wall: 54428.8, 0.00969296/step, 15.3122 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44313000 1917.9646 10430.6083 6867.8648 87.8498 -81461.8369 646.3192 0.0000 0.0000 24282.9562 -37228.2740 308.5910 -61511.2302 -37048.2125 310.2338 -117.8110 -99.1604 350388.1374 -3.1386 -3.1265 PRESSURE: 44313500 -281.214 74.2218 -1.85977 74.2218 321.46 -250.501 -1.85977 -250.501 112.446 GPRESSURE: 44313500 -86.1083 152.037 23.0422 13.7228 28.6006 -343.178 114.239 -245.363 239.362 PRESSAVG: 44313500 55.3241 3.07336 83.7019 3.07336 -69.661 -57.026 83.7019 -57.026 15.6823 GPRESSAVG: 44313500 54.3559 3.84811 84.91 6.26201 -71.3797 -55.5535 81.1148 -59.3175 15.4547 TIMING: 44313500 CPU: 54433.7, 0.00971853/step Wall: 54433.7, 0.00971853/step, 15.3512 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44313500 1908.5112 10390.1712 6886.7760 93.3493 -81697.5782 736.7558 0.0000 0.0000 24589.4013 -37092.6133 312.4853 -61682.0147 -36924.6040 310.3877 50.8975 60.6183 349898.0816 0.4485 -0.5230 PRESSURE: 44314000 -26.3194 32.1602 386.948 32.1602 -673.474 15.2842 386.948 15.2842 -116.998 GPRESSURE: 44314000 43.9208 122.724 260.138 -47.4534 -599.724 -55.5542 343.069 33.7072 -151.659 PRESSAVG: 44314000 86.3575 -2.60489 21.2331 -2.60489 -107.945 -54.3456 21.2331 -54.3456 -3.51136 GPRESSAVG: 44314000 85.339 -3.36089 21.2424 -3.50727 -104.836 -55.5203 23.2673 -51.7278 -3.12693 TIMING: 44314000 CPU: 54438.5, 0.0096426/step Wall: 54438.5, 0.0096426/step, 15.23 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44314000 1862.9389 10364.9492 6878.0244 93.7455 -81661.1365 637.4813 0.0000 0.0000 24431.4157 -37392.5815 310.4776 -61823.9971 -37219.1647 308.8560 -272.2635 -235.8210 350904.4382 -8.3664 -7.5413 PRESSURE: 44314500 -281.248 -238.189 267.358 -238.189 -436.126 265.893 267.358 265.893 320.345 GPRESSURE: 44314500 -160.767 -219.951 286.599 -257.099 -431.919 262.076 127.673 74.7373 341.419 PRESSAVG: 44314500 44.947 -19.3025 2.90094 -19.3025 -49.2479 -35.0441 2.90094 -35.0441 0.106521 GPRESSAVG: 44314500 46.4574 -20.179 2.45536 -18.9049 -49.5113 -35.2388 3.32919 -36.9348 -1.32597 TIMING: 44314500 CPU: 54443.3, 0.00969831/step Wall: 54443.3, 0.00969831/step, 15.3166 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44314500 1873.9497 10477.4050 6851.7529 85.7361 -81470.8068 616.5198 0.0000 0.0000 24268.9601 -37296.4831 308.4131 -61565.4431 -37115.1477 308.5894 -132.3430 -83.7560 349547.9262 -1.3981 -1.4599 LDB: ============= START OF LOAD BALANCING ============== 54445.5 LDB: ============== END OF LOAD BALANCING =============== 54445.5 LDB: =============== DONE WITH MIGRATION ================ 54445.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54445.9 LDB: Largest compute 2522 load 0.043622 is 13.2% of average load 0.330531 LDB: Average compute 0.012475 is 3.8% of average load 0.330531 LDB: TIME 54445.9 LOAD: AVG 0.330531 MAX 0.355484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54445.9 LOAD: AVG 0.330531 MAX 0.355484 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54445.9 LOAD: AVG 0.330531 MAX 0.350118 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54445.9 LDB: =============== DONE WITH MIGRATION ================ 54445.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44315000 WRITING COORDINATES TO RESTART FILE AT STEP 44315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44315000 173.908 -86.3902 -310.495 -86.3902 -21.3818 13.3406 -310.495 13.3406 -131.416 GPRESSURE: 44315000 107.643 -97.7783 -274.411 -167.48 153.351 19.2037 -137.902 -197.286 -120.289 PRESSAVG: 44315000 90.5672 59.2892 -35.841 59.2892 -124.551 0.609535 -35.841 0.609535 18.0027 GPRESSAVG: 44315000 92.2667 59.6022 -35.9189 59.9314 -127.014 2.39939 -34.3674 1.23725 17.7049 TIMING: 44315000 CPU: 54448.2, 0.00978919/step Wall: 54448.2, 0.00978919/step, 15.4588 hours remaining, 3951.199219 MB of memory 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 1908.5826 10523.1946 6888.9026 79.6350 -81339.5426 601.5429 0.0000 0.0000 24215.4763 -37122.2087 307.7334 -61337.6851 -36948.2343 309.5954 7.0368 46.9019 349027.9166 -5.3270 -5.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44315000 PRESSURE: 44315500 -24.2367 151.18 380.291 151.18 -113.607 18.5474 380.291 18.5474 -245.227 GPRESSURE: 44315500 -49.0714 11.9658 381.324 52.464 -41.4232 23.9721 380.097 8.76115 -262.102 PRESSAVG: 44315500 63.1756 77.558 -2.92241 77.558 -26.6009 -23.1009 -2.92241 -23.1009 4.02705 GPRESSAVG: 44315500 64.3717 77.8182 -3.47305 75.8451 -27.4714 -23.0135 -2.79474 -23.6421 5.56497 TIMING: 44315500 CPU: 54453.1, 0.00976026/step Wall: 54453.1, 0.00976026/step, 15.4117 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44315500 1914.4449 10423.0102 6834.4646 95.3600 -81867.0681 828.8035 0.0000 0.0000 24413.1552 -37357.8297 310.2456 -61770.9849 -37186.8645 309.7444 -127.6901 -117.5320 349923.2080 13.5339 14.1551 PRESSURE: 44316000 17.1989 402.779 121.815 402.779 -304.038 132.41 121.815 132.41 -380.928 GPRESSURE: 44316000 89.0847 269.604 85.3888 266.801 -280.996 90.0936 5.39219 -4.52139 -428.111 PRESSAVG: 44316000 97.9391 41.7955 -19.9049 41.7955 -76.1753 -55.3125 -19.9049 -55.3125 4.45244 GPRESSAVG: 44316000 96.0041 45.3641 -19.4123 42.1069 -75.7848 -54.1599 -20.5829 -56.2852 5.21698 TIMING: 44316000 CPU: 54458, 0.00980507/step Wall: 54458, 0.00980507/step, 15.4811 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44316000 1930.0848 10261.2720 6855.9339 103.6888 -81775.2720 742.5345 0.0000 0.0000 24354.5671 -37527.1909 309.5010 -61881.7580 -37357.1439 308.7711 -222.5888 -206.6740 349771.0648 8.7387 8.4788 LDB: ============= START OF LOAD BALANCING ============== 54461.2 LDB: ============== END OF LOAD BALANCING =============== 54461.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54461.2 LDB: ============= START OF LOAD BALANCING ============== 54461.6 LDB: Largest compute 2547 load 0.043349 is 13.1% of average load 0.329690 LDB: Average compute 0.012479 is 3.8% of average load 0.329690 LDB: TIME 54461.6 LOAD: AVG 0.32969 MAX 0.358647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54461.6 LOAD: AVG 0.32969 MAX 0.358647 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54461.6 LOAD: AVG 0.32969 MAX 0.34901 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54461.6 LDB: =============== DONE WITH MIGRATION ================ 54461.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44316500 -142.613 -200.726 -209.696 -200.726 -11.8535 41.1238 -209.696 41.1238 465.36 GPRESSURE: 44316500 -29.6656 -183.122 -172.216 -281.743 6.71791 -34.7897 -312.616 -40.0667 384.733 PRESSAVG: 44316500 55.6776 45.5901 -2.0186 45.5901 -50.5152 -53.3402 -2.0186 -53.3402 4.94507 GPRESSAVG: 44316500 54.6934 44.6279 -0.190962 45.4139 -50.7265 -52.916 -3.0624 -53.1251 4.9821 TIMING: 44316500 CPU: 54462.9, 0.00978394/step Wall: 54462.9, 0.00978394/step, 15.4464 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44316500 1875.1951 10442.1632 6884.5020 81.2708 -81756.0398 1008.4592 0.0000 0.0000 24359.9192 -37104.5302 309.5690 -61464.4495 -36916.9862 309.4025 103.6313 120.5952 350358.6024 3.3691 2.9830 PRESSURE: 44317000 374.58 -71.7329 -58.0765 -71.7329 -278.029 -208.988 -58.0765 -208.988 254.617 GPRESSURE: 44317000 269.315 -6.19321 -116.335 -153.542 -122.234 -266.185 -26.9006 -260.335 292.116 PRESSAVG: 44317000 -5.7285 10.9004 25.4209 10.9004 24.2654 -31.8417 25.4209 -31.8417 35.8921 GPRESSAVG: 44317000 -4.45544 10.6496 24.8682 11.8058 24.8687 -31.7884 24.5538 -32.6012 34.9978 TIMING: 44317000 CPU: 54467.7, 0.00970798/step Wall: 54467.7, 0.00970798/step, 15.3251 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44317000 1897.5479 10381.3002 6822.9052 93.5872 -81442.5333 675.6428 0.0000 0.0000 24528.4422 -37043.1079 311.7106 -61571.5501 -36863.1577 309.9609 117.0560 146.3991 350996.9726 18.1430 18.4703 PRESSURE: 44317500 -530.275 -168.252 175.39 -168.252 -83.2377 213.143 175.39 213.143 -260.183 GPRESSURE: 44317500 -614.947 -225.203 136.379 -108.058 -67.363 113.17 38.6505 150.177 -191.854 PRESSAVG: 44317500 31.4203 16.7382 -4.16727 16.7382 -29.8613 -17.0555 -4.16727 -17.0555 -23.2747 GPRESSAVG: 44317500 31.0691 16.6383 -5.229 16.5164 -29.7742 -16.7167 -5.06581 -15.0772 -19.7822 TIMING: 44317500 CPU: 54472.6, 0.0097083/step Wall: 54472.6, 0.0097083/step, 15.3243 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44317500 1914.2957 10506.5635 6847.3019 86.4962 -81076.9451 410.3782 0.0000 0.0000 24290.4426 -37021.4670 308.6861 -61311.9096 -36838.9809 310.2467 -291.2320 -291.3881 350547.5540 -7.2386 -6.1624 LDB: ============= START OF LOAD BALANCING ============== 54476.7 LDB: ============== END OF LOAD BALANCING =============== 54476.7 LDB: =============== DONE WITH MIGRATION ================ 54476.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54477.1 LDB: Largest compute 100 load 0.041006 is 12.4% of average load 0.330961 LDB: Average compute 0.012470 is 3.8% of average load 0.330961 LDB: TIME 54477.1 LOAD: AVG 0.330961 MAX 0.358209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54477.1 LOAD: AVG 0.330961 MAX 0.358209 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54477.1 LOAD: AVG 0.330961 MAX 0.348962 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54477.1 LDB: =============== DONE WITH MIGRATION ================ 54477.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44318000 -345.539 453.344 364.502 453.344 -139.589 -67.6018 364.502 -67.6018 201.303 GPRESSURE: 44318000 -271.305 250.272 467.398 379.873 -190.115 -11.9907 382.469 -143.193 211.659 PRESSAVG: 44318000 -45.7486 52.3177 8.81818 52.3177 28.8124 22.9351 8.81818 22.9351 9.22578 GPRESSAVG: 44318000 -44.8966 50.5151 10.3601 51.721 29.0912 22.9492 10.6481 20.1277 10.1927 TIMING: 44318000 CPU: 54477.5, 0.00974785/step Wall: 54477.5, 0.00974785/step, 15.3854 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44318000 1890.7982 10481.8191 6860.0215 79.3794 -81760.9910 631.3522 0.0000 0.0000 24506.3790 -37311.2415 311.4303 -61817.6205 -37124.9501 309.8334 -94.6082 -83.2535 349860.8726 -2.5701 -1.8709 PRESSURE: 44318500 -26.4806 370.984 23.3711 370.984 -47.3068 -232.724 23.3711 -232.724 103.523 GPRESSURE: 44318500 53.038 198.925 156.066 223.043 79.799 -310.683 -3.24806 -52.3993 -54.4728 PRESSAVG: 44318500 -9.97668 -7.30946 30.5351 -7.30946 -5.79519 -14.5529 30.5351 -14.5529 19.4266 GPRESSAVG: 44318500 -9.5293 -7.78185 31.4767 -7.34618 -6.16178 -15.6155 30.9458 -12.7966 19.2998 TIMING: 44318500 CPU: 54482.3, 0.00968541/step Wall: 54482.3, 0.00968541/step, 15.2855 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44318500 1877.1838 10448.0817 6815.5743 100.6146 -81564.0563 915.1120 0.0000 0.0000 24302.1672 -37105.3227 308.8351 -61407.4899 -36931.6075 310.2924 9.9118 26.1214 352238.9444 1.2182 1.2029 PRESSURE: 44319000 102.108 -55.0994 61.7043 -55.0994 -439.724 288.173 61.7043 288.173 -436.404 GPRESSURE: 44319000 97.0092 -35.2978 106.664 -22.4033 -436.415 433.154 179.799 -13.0844 -400.969 PRESSAVG: 44319000 51.0349 20.123 -1.94564 20.123 -24.919 27.7083 -1.94564 27.7083 -40.8005 GPRESSAVG: 44319000 50.3721 21.5525 -1.71521 21.269 -25.0484 28.7139 -1.4711 27.777 -40.7403 TIMING: 44319000 CPU: 54487.2, 0.00970604/step Wall: 54487.2, 0.00970604/step, 15.3167 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44319000 1894.1994 10501.4108 6881.0476 91.2952 -81303.1734 594.1435 0.0000 0.0000 24346.7743 -36994.3025 309.4020 -61341.0768 -36812.0120 310.1533 -258.0069 -246.7915 349841.5039 -4.8949 -5.1389 LDB: ============= START OF LOAD BALANCING ============== 54492.3 LDB: ============== END OF LOAD BALANCING =============== 54492.3 LDB: =============== DONE WITH MIGRATION ================ 54492.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54492.7 LDB: Largest compute 2629 load 0.043641 is 13.3% of average load 0.329206 LDB: Average compute 0.012472 is 3.8% of average load 0.329206 LDB: TIME 54492.7 LOAD: AVG 0.329206 MAX 0.35096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54492.7 LOAD: AVG 0.329206 MAX 0.35096 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54492.7 LOAD: AVG 0.329206 MAX 0.348568 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54492.7 LDB: =============== DONE WITH MIGRATION ================ 54492.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44319500 -172.506 -18.6788 24.9315 -18.6788 -490.256 -92.3677 24.9315 -92.3677 -83.6481 GPRESSURE: 44319500 -106.802 44.723 -74.6713 -63.7338 -352.396 38.4729 103.588 -98.5854 -201.797 PRESSAVG: 44319500 9.85591 13.7696 6.64572 13.7696 -48.6019 67.4623 6.64572 67.4623 15.6831 GPRESSAVG: 44319500 9.23674 12.4722 5.12225 12.6068 -48.6022 68.0391 8.24933 66.062 16.6133 TIMING: 44319500 CPU: 54492.1, 0.00976214/step Wall: 54492.1, 0.00976214/step, 15.4038 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44319500 1849.7489 10428.7808 6895.4948 104.0114 -81466.2621 679.1290 0.0000 0.0000 24513.4499 -36995.6475 311.5201 -61509.0974 -36805.4617 311.0575 -248.8033 -220.3317 350373.2742 -7.6876 -7.5841 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 11.0837 -37.4381 363.276 -37.4381 -165.935 10.3481 363.276 10.3481 564.569 GPRESSURE: 44320000 -67.2887 -140.545 467.161 -61.4978 5.07615 5.76615 349.261 114.508 571.91 PRESSAVG: 44320000 13.0204 54.6794 -49.0898 54.6794 -24.494 17.8809 -49.0898 17.8809 19.8807 GPRESSAVG: 44320000 13.411 56.5116 -48.5657 54.6629 -25.3051 16.7637 -49.7483 19.9414 20.4406 TIMING: 44320000 CPU: 54496.9, 0.00975157/step Wall: 54496.9, 0.00975157/step, 15.3858 hours remaining, 3951.199219 MB of memory 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 1907.8335 10454.1058 6863.3033 91.8719 -81603.8605 865.4741 0.0000 0.0000 24637.0691 -36784.2027 313.0911 -61421.2719 -36610.8950 310.9722 136.5725 169.8990 351483.1941 2.8023 2.8488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44320000 PRESSURE: 44320500 -206.368 -284.855 -191.012 -284.855 222.342 -89.9408 -191.012 -89.9408 -507.051 GPRESSURE: 44320500 -94.7703 -268.487 -92.8738 -171.247 42.4309 -196.37 -92.4151 -230.157 -399.721 PRESSAVG: 44320500 8.9632 2.94117 -76.1628 2.94117 -4.96012 -38.7486 -76.1628 -38.7486 18.1997 GPRESSAVG: 44320500 8.4189 2.73095 -77.3466 5.0999 -5.48075 -38.302 -77.8725 -40.4918 17.7565 TIMING: 44320500 CPU: 54501.8, 0.00971749/step Wall: 54501.8, 0.00971749/step, 15.3307 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44320500 1893.4380 10538.2018 6870.7862 88.5512 -81535.6856 698.6030 0.0000 0.0000 24704.1045 -36742.0010 313.9430 -61446.1055 -36561.5474 311.8238 -163.6925 -150.6869 351033.3076 7.4009 6.8982 LDB: ============= START OF LOAD BALANCING ============== 54507.9 LDB: ============== END OF LOAD BALANCING =============== 54507.9 LDB: =============== DONE WITH MIGRATION ================ 54507.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54508.3 LDB: Largest compute 98 load 0.041286 is 12.5% of average load 0.328993 LDB: Average compute 0.012401 is 3.8% of average load 0.328993 LDB: TIME 54508.3 LOAD: AVG 0.328993 MAX 0.35552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54508.3 LOAD: AVG 0.328993 MAX 0.35552 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54508.3 LOAD: AVG 0.328993 MAX 0.348227 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54508.3 LDB: =============== DONE WITH MIGRATION ================ 54508.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44321000 -89.2583 54.123 -174.821 54.123 -439.4 22.3579 -174.821 22.3579 -414.038 GPRESSURE: 44321000 -1.24282 276.124 1.68157 -82.0042 -586.093 41.0558 -14.7841 88.0194 -392.96 PRESSAVG: 44321000 -22.1381 13.2682 26.2093 13.2682 -34.3898 -7.66072 26.2093 -7.66072 23.5066 GPRESSAVG: 44321000 -20.3876 15.0374 25.5566 12.8415 -34.5403 -6.7619 26.6352 -7.38798 22.3807 TIMING: 44321000 CPU: 54506.7, 0.00978239/step Wall: 54506.7, 0.00978239/step, 15.4317 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44321000 1946.4595 10492.5801 6865.7238 92.6945 -81453.2047 659.7802 0.0000 0.0000 24400.5494 -36995.4171 310.0854 -61395.9665 -36817.4972 310.2375 -314.2320 -326.7654 352552.8195 -11.0071 -10.8491 PRESSURE: 44321500 -251.446 114.203 64.1945 114.203 -176.54 283.654 64.1945 283.654 189.628 GPRESSURE: 44321500 -125.253 56.3305 -152.273 162.043 -131.19 290.114 -5.08942 255.977 112.433 PRESSAVG: 44321500 14.2286 43.0654 18.4887 43.0654 14.8801 11.5673 18.4887 11.5673 -29.7663 GPRESSAVG: 44321500 15.0579 44.156 18.4381 43.1778 14.4951 9.5464 17.2864 11.2602 -30.5748 TIMING: 44321500 CPU: 54511.5, 0.00966301/step Wall: 54511.5, 0.00966301/step, 15.242 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44321500 1923.8716 10287.4215 6878.3676 89.0218 -81622.5865 738.5461 0.0000 0.0000 24488.7925 -37216.5654 311.2068 -61705.3579 -37033.5849 309.5355 -79.4529 -48.0033 349503.2363 -0.2192 -0.3406 PRESSURE: 44322000 -716.942 -105.674 158.274 -105.674 -386.085 -148.598 158.274 -148.598 -250.946 GPRESSURE: 44322000 -777.899 -42.011 253.815 -182.142 -360.584 -98.5831 135.161 -221.68 -190.958 PRESSAVG: 44322000 56.9791 26.6711 -22.9495 26.6711 -57.3612 35.6756 -22.9495 35.6756 5.06581 GPRESSAVG: 44322000 55.5451 27.0107 -23.907 25.6647 -56.5523 35.7034 -23.1859 38.4453 4.70545 TIMING: 44322000 CPU: 54516.4, 0.00972684/step Wall: 54516.4, 0.00972684/step, 15.3414 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44322000 1861.2348 10404.1005 6885.8494 88.2034 -81302.5366 542.0220 0.0000 0.0000 24487.1843 -37033.9422 311.1863 -61521.1265 -36855.0275 310.3443 -451.3243 -443.1472 351042.5163 1.5612 1.2328 PRESSURE: 44322500 -0.0513291 -112.586 -87.8494 -112.586 -455.814 -205.707 -87.8494 -205.707 -460.032 GPRESSURE: 44322500 40.3404 27.3059 35.623 -85.867 -473.362 -385.905 2.77561 -88.8774 -409.732 PRESSAVG: 44322500 34.8042 -20.0323 -8.53536 -20.0323 6.43992 -57.9036 -8.53536 -57.9036 -3.70956 GPRESSAVG: 44322500 34.8561 -19.8459 -9.26989 -21.1852 5.52448 -57.3129 -9.33525 -59.6703 -5.10248 TIMING: 44322500 CPU: 54521.2, 0.00967021/step Wall: 54521.2, 0.00967021/step, 15.2507 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44322500 1896.2219 10444.6831 6936.9900 87.4718 -81329.5414 489.7420 0.0000 0.0000 24183.2079 -37291.2247 307.3234 -61474.4326 -37110.1001 309.4001 -305.2993 -280.9178 350259.4626 12.5115 11.7594 LDB: ============= START OF LOAD BALANCING ============== 54523.4 LDB: ============== END OF LOAD BALANCING =============== 54523.4 LDB: =============== DONE WITH MIGRATION ================ 54523.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54523.8 LDB: Largest compute 107 load 0.042260 is 12.9% of average load 0.328487 LDB: Average compute 0.012485 is 3.8% of average load 0.328487 LDB: TIME 54523.8 LOAD: AVG 0.328487 MAX 0.358598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54523.8 LOAD: AVG 0.328487 MAX 0.358598 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54523.8 LOAD: AVG 0.328487 MAX 0.347654 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54523.8 LDB: =============== DONE WITH MIGRATION ================ 54523.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44323000 -496.456 141.167 -449.576 141.167 -43.6488 294.966 -449.576 294.966 -411.168 GPRESSURE: 44323000 -414.012 -10.7352 -383.109 44.1959 -61.4523 266.292 -471.63 165.059 -430.388 PRESSAVG: 44323000 -0.402548 56.829 -87.1082 56.829 -67.3659 -10.3868 -87.1082 -10.3868 12.006 GPRESSAVG: 44323000 -0.533605 57.345 -88.1847 55.4651 -66.3592 -9.43504 -86.8748 -10.8342 11.9659 TIMING: 44323000 CPU: 54526.1, 0.00977265/step Wall: 54526.1, 0.00977265/step, 15.4109 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44323000 1910.7178 10436.9566 6886.6738 79.2465 -81535.6445 561.1375 0.0000 0.0000 24373.4395 -37287.4727 309.7408 -61660.9122 -37112.1894 308.6861 -317.0909 -301.9507 350236.8728 -18.5875 -18.3090 PRESSURE: 44323500 337.408 -338.969 -119.416 -338.969 -593.609 294.054 -119.416 294.054 -536.07 GPRESSURE: 44323500 164.562 -403.077 -201.3 -212.081 -476.636 432.572 -55.807 316.033 -398.718 PRESSAVG: 44323500 25.8408 14.5868 -97.3561 14.5868 -15.9131 18.0459 -97.3561 18.0459 -19.8076 GPRESSAVG: 44323500 24.7352 12.664 -95.3234 17.5326 -17.4192 17.0465 -99.5895 17.0497 -19.9023 TIMING: 44323500 CPU: 54530.9, 0.00964624/step Wall: 54530.9, 0.00964624/step, 15.2102 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44323500 1887.5424 10453.1574 6879.9433 85.2336 -81642.5377 672.0201 0.0000 0.0000 24511.1938 -37153.4472 311.4914 -61664.6409 -36983.8901 309.2414 -264.0902 -236.9307 350464.1896 -3.2933 -4.1955 PRESSURE: 44324000 259.266 136.687 136.035 136.687 510.732 -164.963 136.035 -164.963 -310.97 GPRESSURE: 44324000 159.417 222.717 173.75 179.601 516.041 67.0719 141.88 -188.125 -100.145 PRESSAVG: 44324000 -62.2337 67.7402 -88.4409 67.7402 38.4862 28.1971 -88.4409 28.1971 22.6024 GPRESSAVG: 44324000 -60.6074 70.2235 -89.7852 69.1699 37.345 28.6806 -87.4549 27.6486 21.8562 TIMING: 44324000 CPU: 54535.8, 0.00968278/step Wall: 54535.8, 0.00968278/step, 15.2665 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44324000 1895.1325 10384.6636 6869.2597 84.6066 -81576.3964 765.8131 0.0000 0.0000 24220.5752 -37356.3456 307.7982 -61576.9208 -37180.5856 309.2839 153.0095 191.7708 351123.7715 -0.3817 -0.4687 LDB: ============= START OF LOAD BALANCING ============== 54538.9 LDB: ============== END OF LOAD BALANCING =============== 54538.9 LDB: =============== DONE WITH MIGRATION ================ 54538.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54539.3 LDB: Largest compute 2613 load 0.042699 is 12.9% of average load 0.330016 LDB: Average compute 0.012468 is 3.8% of average load 0.330016 LDB: TIME 54539.3 LOAD: AVG 0.330016 MAX 0.35448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54539.3 LOAD: AVG 0.330016 MAX 0.35448 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54539.3 LOAD: AVG 0.330016 MAX 0.349401 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54539.3 LDB: =============== DONE WITH MIGRATION ================ 54539.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44324500 171.432 26.2141 87.5898 26.2141 445.395 145.301 87.5898 145.301 -554.697 GPRESSURE: 44324500 264.615 -20.2511 86.4716 -73.6896 303.85 108.752 -70.1149 144.973 -444.724 PRESSAVG: 44324500 3.84421 48.9478 -50.9605 48.9478 37.0763 -37.4753 -50.9605 -37.4753 5.79081 GPRESSAVG: 44324500 5.06731 48.2999 -50.8008 48.7629 37.5361 -38.2936 -51.0164 -37.6701 4.57147 TIMING: 44324500 CPU: 54540.6, 0.00966075/step Wall: 54540.6, 0.00966075/step, 15.2304 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44324500 1817.1461 10472.4428 6880.1743 88.3373 -81853.5549 725.4324 0.0000 0.0000 24337.0005 -37533.0216 309.2778 -61870.0221 -37360.7162 308.6089 20.7101 41.2471 348650.6866 15.5705 15.7249 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 651.631 -10.6969 11.5761 -10.6969 306.17 -32.6915 11.5761 -32.6915 -487.267 GPRESSURE: 44325000 605.831 -3.25162 -11.7473 19.0791 331.949 -67.9814 109.682 -138.874 -408.96 PRESSAVG: 44325000 -6.4052 19.0758 31.0878 19.0758 21.9254 45.15 31.0878 45.15 27.1677 GPRESSAVG: 44325000 -5.64673 18.984 32.3185 19.9854 21.8214 45.4665 30.7824 46.294 27.6145 TIMING: 44325000 CPU: 54545.5, 0.00978488/step Wall: 54545.5, 0.00978488/step, 15.4248 hours remaining, 3951.199219 MB of memory 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 1927.2299 10411.9935 6923.6668 82.9569 -81835.8663 831.0707 0.0000 0.0000 24326.2712 -37332.6773 309.1414 -61658.9485 -37157.5621 308.8948 156.8446 176.2731 350564.9598 14.2293 14.5964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44325000 PRESSURE: 44325500 -152.637 24.8847 -284.097 24.8847 339.178 170.519 -284.097 170.519 -101.899 GPRESSURE: 44325500 -256.825 20.8988 -146.862 -50.0295 289.367 -9.78258 -644.807 271.113 24.2701 PRESSAVG: 44325500 44.3974 71.4048 -19.8472 71.4048 -0.954387 18.9906 -19.8472 18.9906 -1.23652 GPRESSAVG: 44325500 43.574 70.6081 -19.6141 70.6756 -1.09515 16.6957 -20.7548 19.3876 -2.61031 TIMING: 44325500 CPU: 54550.3, 0.00971498/step Wall: 54550.3, 0.00971498/step, 15.3132 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44325500 1838.3497 10519.5688 6926.0626 88.2296 -81447.2986 521.5987 0.0000 0.0000 24201.4430 -37352.0463 307.5551 -61553.4892 -37162.7746 309.6516 28.2139 18.9374 350011.7435 14.0688 13.2895 LDB: ============= START OF LOAD BALANCING ============== 54554.5 LDB: ============== END OF LOAD BALANCING =============== 54554.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54554.5 LDB: ============= START OF LOAD BALANCING ============== 54554.9 LDB: Largest compute 98 load 0.041379 is 12.5% of average load 0.330820 LDB: Average compute 0.012498 is 3.8% of average load 0.330820 LDB: TIME 54554.9 LOAD: AVG 0.33082 MAX 0.356638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54554.9 LOAD: AVG 0.33082 MAX 0.356638 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54554.9 LOAD: AVG 0.33082 MAX 0.350418 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54554.9 LDB: =============== DONE WITH MIGRATION ================ 54554.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44326000 -57.2018 -79.7086 -434.136 -79.7086 138.169 101.12 -434.136 101.12 395.029 GPRESSURE: 44326000 -84.6936 55.4329 -387.959 -50.8347 107.08 202.508 -416.986 151.604 485.856 PRESSAVG: 44326000 15.4 79.6444 -36.4039 79.6444 -64.0001 -10.8637 -36.4039 -10.8637 4.15617 GPRESSAVG: 44326000 15.4352 81.3063 -36.3436 80.2657 -64.1145 -12.2412 -37.9991 -10.5319 6.37508 TIMING: 44326000 CPU: 54555.2, 0.00971401/step Wall: 54555.2, 0.00971401/step, 15.3104 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44326000 1931.8116 10625.1948 6864.5408 97.0575 -81255.9013 454.1569 0.0000 0.0000 24307.8205 -36975.3191 308.9069 -61283.1396 -36808.0521 309.3914 158.6655 169.4143 350728.1107 -14.8147 -14.1014 PRESSURE: 44326500 -618.99 -25.711 -4.6552 -25.711 172.572 -37.5051 -4.6552 -37.5051 48.896 GPRESSURE: 44326500 -526.051 162.845 -38.2176 -51.5467 104.803 -129.237 115.702 -84.4538 24.4367 PRESSAVG: 44326500 -36.1699 -2.50941 -59.0688 -2.50941 7.72321 -29.7127 -59.0688 -29.7127 13.0429 GPRESSAVG: 44326500 -36.0454 -2.58104 -60.3789 -2.49482 8.3455 -29.2794 -56.4225 -28.0686 13.5243 TIMING: 44326500 CPU: 54560.1, 0.00974174/step Wall: 54560.1, 0.00974174/step, 15.3527 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44326500 1937.0555 10336.9458 6866.1743 88.7000 -81434.5809 700.7165 0.0000 0.0000 24464.8665 -37040.1222 310.9027 -61504.9887 -36857.7609 310.9108 -132.5073 -132.2705 350077.9117 -5.1346 -4.7252 PRESSURE: 44327000 521.309 54.471 -25.5599 54.471 166.109 -89.6646 -25.5599 -89.6646 -355.535 GPRESSURE: 44327000 542.462 32.3731 10.1752 29.0922 180.827 17.8041 88.7329 123.291 -313.342 PRESSAVG: 44327000 9.27236 16.7162 -39.1626 16.7162 38.4534 2.19075 -39.1626 2.19075 -20.3903 GPRESSAVG: 44327000 9.25648 16.5253 -36.7551 14.8764 34.9944 4.07962 -39.263 3.97561 -18.6518 TIMING: 44327000 CPU: 54564.9, 0.0096691/step Wall: 54564.9, 0.0096691/step, 15.2369 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44327000 1870.2059 10421.0540 6900.8249 104.6492 -81376.5496 715.7611 0.0000 0.0000 24425.9377 -36938.1166 310.4080 -61364.0544 -36754.6858 310.5261 110.6278 136.6490 350743.3024 9.1118 8.5330 LDB: ============= START OF LOAD BALANCING ============== 54570 LDB: ============== END OF LOAD BALANCING =============== 54570 LDB: =============== DONE WITH MIGRATION ================ 54570 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54570.4 LDB: Largest compute 98 load 0.042146 is 12.7% of average load 0.331088 LDB: Average compute 0.012493 is 3.8% of average load 0.331088 LDB: TIME 54570.4 LOAD: AVG 0.331088 MAX 0.365948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54570.4 LOAD: AVG 0.331088 MAX 0.365948 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54570.4 LOAD: AVG 0.331088 MAX 0.350339 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54570.4 LDB: =============== DONE WITH MIGRATION ================ 54570.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44327500 74.6995 110.116 112.11 110.116 -302.166 -116.925 112.11 -116.925 -5.55223 GPRESSURE: 44327500 -50.9738 117.393 207.17 52.8484 -212.979 -221.188 100.359 -110.45 26.0485 PRESSAVG: 44327500 28.5796 44.7475 -40.2896 44.7475 34.7023 -3.99745 -40.2896 -3.99745 7.70923 GPRESSAVG: 44327500 29.5676 43.064 -41.5653 44.8248 38.604 -3.97159 -39.4199 -5.08829 6.46653 TIMING: 44327500 CPU: 54569.8, 0.00972498/step Wall: 54569.8, 0.00972497/step, 15.3236 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44327500 1924.2536 10530.7481 6825.6233 94.4511 -81504.8469 580.4076 0.0000 0.0000 24485.3119 -37064.0513 311.1625 -61549.3632 -36884.9252 311.0294 -77.6730 -79.3014 349681.2180 23.6637 24.8794 PRESSURE: 44328000 -443.749 290.451 366.555 290.451 78.9252 -139.339 366.555 -139.339 -346.037 GPRESSURE: 44328000 -352.684 44.2827 404.868 202.587 234.889 -199.437 331.825 -359.696 -477.782 PRESSAVG: 44328000 -28.3528 -41.5013 -2.72332 -41.5013 -20.6074 -11.4219 -2.72332 -11.4219 10.134 GPRESSAVG: 44328000 -27.4385 -42.1097 -2.74549 -42.4734 -23.5378 -12.4341 -4.01215 -10.7472 10.921 TIMING: 44328000 CPU: 54574.6, 0.00974895/step Wall: 54574.6, 0.00974896/step, 15.36 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44328000 1940.2604 10473.3452 6851.8604 93.5460 -81524.5354 552.0039 0.0000 0.0000 24595.1075 -37018.4119 312.5578 -61613.5195 -36839.4663 310.2603 -236.9537 -198.5256 349625.9588 -12.9421 -13.3518 PRESSURE: 44328500 -515.443 62.046 -574.61 62.046 -596.557 -16.3846 -574.61 -16.3846 -826.51 GPRESSURE: 44328500 -605.09 76.2574 -659.18 216.622 -603.793 28.0468 -316.35 82.363 -711.253 PRESSAVG: 44328500 14.2942 -24.0406 -39.9692 -24.0406 -9.40904 17.1219 -39.9692 17.1219 -36.0196 GPRESSAVG: 44328500 15.3433 -23.1252 -41.2841 -23.3887 -10.6725 19.0867 -39.3772 15.0337 -35.4749 TIMING: 44328500 CPU: 54579.5, 0.00972645/step Wall: 54579.5, 0.00972645/step, 15.3232 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44328500 1944.5082 10383.6454 6860.5904 86.9658 -81014.1548 307.5403 0.0000 0.0000 24469.6776 -36961.2271 310.9638 -61430.9047 -36781.3924 310.8682 -646.1701 -640.0451 351469.3830 -10.3781 -10.2680 LDB: ============= START OF LOAD BALANCING ============== 54585.6 LDB: ============== END OF LOAD BALANCING =============== 54585.6 LDB: =============== DONE WITH MIGRATION ================ 54585.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54586 LDB: Largest compute 98 load 0.043141 is 13.1% of average load 0.329734 LDB: Average compute 0.012445 is 3.8% of average load 0.329734 LDB: TIME 54586 LOAD: AVG 0.329734 MAX 0.357539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54586 LOAD: AVG 0.329734 MAX 0.357539 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54586 LOAD: AVG 0.329734 MAX 0.348761 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54586 LDB: =============== DONE WITH MIGRATION ================ 54586 Info: useSync: 1 useProxySync: 0 PRESSURE: 44329000 -242.751 -162.52 -7.45039 -162.52 54.7886 -253.99 -7.45039 -253.99 -145.24 GPRESSURE: 44329000 -183.977 -255.889 -97.6085 -146.688 103.026 -97.8272 119.381 -251.37 -214.056 PRESSAVG: 44329000 -10.2923 -78.4477 -37.283 -78.4477 -27.2745 17.8073 -37.283 17.8073 4.43505 GPRESSAVG: 44329000 -9.23044 -77.7834 -36.7169 -77.3886 -27.9604 17.81 -36.2202 17.3716 5.61076 TIMING: 44329000 CPU: 54584.4, 0.00982361/step Wall: 54584.4, 0.00982361/step, 15.4749 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44329000 1845.8573 10350.9532 6769.4300 89.8033 -81117.4341 476.3211 0.0000 0.0000 24492.7165 -37092.3527 311.2566 -61585.0692 -36913.0969 310.5658 -111.0676 -98.3356 351050.3601 -11.0439 -10.5267 PRESSURE: 44329500 16.9756 36.7619 63.3915 36.7619 -200.099 127.436 63.3915 127.436 -169.055 GPRESSURE: 44329500 42.1229 -74.189 53.3606 -22.5517 -89.6361 221.427 -37.1092 239.942 -346.84 PRESSAVG: 44329500 -9.88876 -63.7621 30.6568 -63.7621 3.09345 21.7326 30.6568 21.7326 -2.37113 GPRESSAVG: 44329500 -9.84426 -64.4352 30.6261 -65.0362 1.63663 21.02 31.5409 22.2644 -3.5738 TIMING: 44329500 CPU: 54589.3, 0.00971887/step Wall: 54589.3, 0.00971886/step, 15.3086 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44329500 1941.1923 10536.8666 6886.9796 88.6699 -81425.8913 667.1797 0.0000 0.0000 24426.6022 -36878.4011 310.4164 -61305.0033 -36705.1398 310.8401 -117.3927 -131.4510 351796.8659 -3.0555 -3.9271 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 98.9818 363.09 -73.0513 363.09 -70.6454 -455.865 -73.0513 -455.865 -262.631 GPRESSURE: 44330000 27.2096 204.787 -116.051 129.801 52.299 -400.4 -48.7478 -375.024 -302.74 PRESSAVG: 44330000 8.70139 -23.6321 23.8397 -23.6321 42.5365 -23.7281 23.8397 -23.7281 4.45335 GPRESSAVG: 44330000 7.55186 -22.2896 24.7056 -24.6031 42.9288 -22.439 21.1974 -22.4867 3.28548 TIMING: 44330000 CPU: 54594.1, 0.00970239/step Wall: 54594.1, 0.0097024/step, 15.2813 hours remaining, 3951.199219 MB of memory 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 1849.4415 10468.9371 6879.8103 89.5915 -81163.3739 483.1277 0.0000 0.0000 24447.1074 -36945.3585 310.6770 -61392.4659 -36754.7307 310.4433 -78.0982 -74.4106 349887.4752 18.5637 17.9220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44330000 PRESSURE: 44330500 -115.595 -106.595 469.728 -106.595 -222.806 -341.087 469.728 -341.087 212.49 GPRESSURE: 44330500 -35.1184 65.8874 489.232 64.9559 -73.6918 -205.185 630.036 -229.106 29.3925 PRESSAVG: 44330500 10.0599 -5.16385 -4.91482 -5.16385 -39.2636 -24.9361 -4.91482 -24.9361 -5.66246 GPRESSAVG: 44330500 8.9921 -6.13106 -5.19043 -5.29331 -40.8351 -25.4769 -4.63071 -23.1241 -4.88335 TIMING: 44330500 CPU: 54599, 0.00984418/step Wall: 54599, 0.00984418/step, 15.5032 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44330500 1964.2674 10441.6994 6845.3023 94.7011 -81281.1817 464.8580 0.0000 0.0000 24491.5124 -36978.8410 311.2413 -61470.3534 -36804.1081 310.2453 -41.9700 -26.4726 349079.1953 -11.6220 -12.2421 LDB: ============= START OF LOAD BALANCING ============== 54601.2 LDB: ============== END OF LOAD BALANCING =============== 54601.2 LDB: =============== DONE WITH MIGRATION ================ 54601.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54601.6 LDB: Largest compute 2503 load 0.041929 is 12.7% of average load 0.329858 LDB: Average compute 0.012487 is 3.8% of average load 0.329858 LDB: TIME 54601.6 LOAD: AVG 0.329858 MAX 0.360767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54601.6 LOAD: AVG 0.329858 MAX 0.360767 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54601.6 LOAD: AVG 0.329858 MAX 0.349123 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54601.6 LDB: =============== DONE WITH MIGRATION ================ 54601.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44331000 -26.7143 -79.336 -324.965 -79.336 37.7276 -215.6 -324.965 -215.6 223.066 GPRESSURE: 44331000 23.6813 -220.196 -263.065 -151.934 -44.3895 -188.972 -216.94 -350.753 282.654 PRESSAVG: 44331000 18.9902 -20.7169 36.6272 -20.7169 -39.322 -51.617 36.6272 -51.617 19.9354 GPRESSAVG: 44331000 18.8127 -22.7264 40.0299 -21.9786 -37.9563 -51.3252 34.1336 -52.2793 18.4536 TIMING: 44331000 CPU: 54603.9, 0.00969488/step Wall: 54603.9, 0.00969488/step, 15.2667 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44331000 1918.3398 10453.3253 6877.3425 92.5541 -81362.8352 633.6086 0.0000 0.0000 24474.8353 -36912.8298 311.0294 -61387.6650 -36735.7321 311.0506 78.0266 87.3154 349672.5735 -0.1321 -0.2300 PRESSURE: 44331500 39.5019 -139.767 296.634 -139.767 -60.1751 -362.181 296.634 -362.181 328.938 GPRESSURE: 44331500 167.876 71.1447 158.176 -259.922 16.2656 -332.922 393.558 -233.823 248.517 PRESSAVG: 44331500 -23.5837 21.2242 -7.13151 21.2242 13.267 27.9033 -7.13151 27.9033 -7.62913 GPRESSAVG: 44331500 -26.2411 22.6113 -9.88491 20.6912 11.8427 25.3362 -6.7472 28.9097 -6.49222 TIMING: 44331500 CPU: 54608.7, 0.00970762/step Wall: 54608.7, 0.00970762/step, 15.2855 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44331500 1925.3855 10403.1012 6860.6838 86.9106 -81516.6369 807.7744 0.0000 0.0000 24602.9218 -36829.8596 312.6571 -61432.7814 -36656.2229 310.4794 102.7551 144.2195 350031.4519 -5.9819 -6.9635 PRESSURE: 44332000 30.7749 -140.428 160.998 -140.428 -73.5199 363.161 160.998 363.161 112.735 GPRESSURE: 44332000 107.29 -254.655 24.4474 -55.8777 -73.8134 238.35 153.901 345.073 139.387 PRESSAVG: 44332000 22.9873 -66.7875 20.4779 -66.7875 -71.58 24.9595 20.4779 24.9595 15.1403 GPRESSAVG: 44332000 23.6734 -67.1665 20.4065 -63.9042 -72.0861 25.0842 22.4523 21.9323 16.4143 TIMING: 44332000 CPU: 54613.6, 0.00966971/step Wall: 54613.6, 0.00966971/step, 15.2244 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44332000 1877.0751 10273.5274 6857.7268 91.7220 -81800.6494 924.3343 0.0000 0.0000 24375.4956 -37400.7682 309.7670 -61776.2638 -37208.9356 310.2884 23.3299 57.6211 350092.8853 -11.1508 -10.6661 LDB: ============= START OF LOAD BALANCING ============== 54616.7 LDB: ============== END OF LOAD BALANCING =============== 54616.7 LDB: =============== DONE WITH MIGRATION ================ 54616.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54617.1 LDB: Largest compute 98 load 0.043793 is 13.3% of average load 0.330001 LDB: Average compute 0.012471 is 3.8% of average load 0.330001 LDB: TIME 54617.1 LOAD: AVG 0.330001 MAX 0.351535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54617.1 LOAD: AVG 0.330001 MAX 0.351535 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54617.1 LOAD: AVG 0.330001 MAX 0.349121 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54617.1 LDB: =============== DONE WITH MIGRATION ================ 54617.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44332500 -42.1455 302.802 21.1585 302.802 -66.507 -413.477 21.1585 -413.477 -226.479 GPRESSURE: 44332500 -11.4588 285.328 -51.9761 229.32 -34.4406 -354.268 -140.305 -358.571 -296.643 PRESSAVG: 44332500 33.7029 6.13468 50.3038 6.13468 14.2776 36.9404 50.3038 36.9404 -5.60877 GPRESSAVG: 44332500 33.6165 4.42471 51.2823 4.60597 15.3041 37.0715 48.7113 37.7259 -5.03448 TIMING: 44332500 CPU: 54618.4, 0.00972784/step Wall: 54618.4, 0.00972784/step, 15.3146 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44332500 1935.8781 10399.9679 6839.0808 96.5044 -81177.8776 603.0046 0.0000 0.0000 24497.5532 -36805.8886 311.3181 -61303.4418 -36621.4783 309.8118 -111.7104 -114.1809 352125.4890 14.1239 14.6287 PRESSURE: 44333000 -705.729 161.008 175.958 161.008 -689.389 -141.35 175.958 -141.35 -27.7227 GPRESSURE: 44333000 -677.719 92.7524 134.915 143.219 -584.399 -141.633 88.8443 -10.6546 -101.309 PRESSAVG: 44333000 -12.7624 -29.6663 21.1801 -29.6663 31.0028 19.7167 21.1801 19.7167 -6.04891 GPRESSAVG: 44333000 -11.5416 -29.1271 18.6264 -30.2167 30.4415 19.439 22.5849 20.6408 -7.64836 TIMING: 44333000 CPU: 54623.3, 0.00974297/step Wall: 54623.3, 0.00974296/step, 15.337 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44333000 1945.2959 10412.6798 6852.9839 91.0479 -80892.9899 326.2355 0.0000 0.0000 24511.2144 -36753.5326 311.4917 -61264.7470 -36570.8931 311.1590 -474.2803 -454.4759 351666.2058 4.0638 3.7505 PRESSURE: 44333500 57.3827 34.4549 226.343 34.4549 -68.654 252.839 226.343 252.839 311.139 GPRESSURE: 44333500 -2.4036 40.8943 111.188 114.839 217.055 168.359 335.364 311.133 118.919 PRESSAVG: 44333500 2.45068 -33.5742 12.0734 -33.5742 -26.4549 -11.6081 12.0734 -11.6081 16.6427 GPRESSAVG: 44333500 2.55462 -34.8267 13.1349 -32.5946 -26.4151 -10.6927 9.36724 -10.2856 16.589 TIMING: 44333500 CPU: 54628.2, 0.00972175/step Wall: 54628.2, 0.00972176/step, 15.3023 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44333500 1889.2308 10254.7359 6909.7448 96.0391 -81510.7975 659.0346 0.0000 0.0000 24507.4863 -37194.5259 311.4443 -61702.0122 -37013.9106 310.6751 99.9559 111.1901 350875.1276 -2.4538 -2.4238 LDB: ============= START OF LOAD BALANCING ============== 54632.3 LDB: ============== END OF LOAD BALANCING =============== 54632.3 LDB: =============== DONE WITH MIGRATION ================ 54632.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54632.7 LDB: Largest compute 98 load 0.040692 is 12.4% of average load 0.328836 LDB: Average compute 0.012460 is 3.8% of average load 0.328836 LDB: TIME 54632.7 LOAD: AVG 0.328836 MAX 0.355892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54632.7 LOAD: AVG 0.328836 MAX 0.355892 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54632.7 LOAD: AVG 0.328836 MAX 0.34774 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54632.7 LDB: =============== DONE WITH MIGRATION ================ 54632.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44334000 62.6524 -23.227 116.08 -23.227 -42.5508 -299.024 116.08 -299.024 -12.6349 GPRESSURE: 44334000 269.525 -169.714 69.6741 -2.66648 -64.1012 -374.799 97.0097 -198.542 -113.927 PRESSAVG: 44334000 -4.67087 -33.603 31.4338 -33.603 40.8457 9.52794 31.4338 9.52794 4.7702 GPRESSAVG: 44334000 -4.44124 -32.7529 30.6693 -35.0639 40.8735 7.42194 32.9737 8.78354 4.36191 TIMING: 44334000 CPU: 54633.1, 0.0097601/step Wall: 54633.1, 0.0097601/step, 15.3613 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44334000 1952.6598 10458.1640 6918.6605 97.1360 -81422.6083 556.4088 0.0000 0.0000 24260.5698 -37179.0094 308.3065 -61439.5793 -36998.7050 309.6635 2.4889 30.4990 351206.6891 13.6483 13.5981 PRESSURE: 44334500 -115.772 23.834 -134.239 23.834 435.039 -308.045 -134.239 -308.045 -195.357 GPRESSURE: 44334500 -147.185 139.836 -173.639 -28.8471 568.289 -123.596 -80.2293 -314.147 -129.773 PRESSAVG: 44334500 30.7454 -14.2087 10.8301 -14.2087 28.0005 -41.3518 10.8301 -41.3518 4.76985 GPRESSAVG: 44334500 30.2955 -15.9183 11.4582 -13.9908 26.3417 -39.3682 9.98135 -44.7076 5.79281 TIMING: 44334500 CPU: 54637.9, 0.00964233/step Wall: 54637.9, 0.00964233/step, 15.1746 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44334500 1890.9090 10440.8207 6925.2232 81.0063 -81707.6908 721.4695 0.0000 0.0000 24524.2014 -37124.0608 311.6567 -61648.2621 -36929.6002 309.5883 41.3032 97.1105 349498.3973 21.1719 20.8100 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 -331.319 -218.859 40.253 -218.859 -453.469 293.119 40.253 293.119 80.1317 GPRESSURE: 44335000 -379.277 -447.133 -107.992 -347.046 -299.534 135.904 149.415 312.048 17.3308 PRESSAVG: 44335000 -12.8515 -44.3942 14.6229 -44.3942 -10.6622 38.9489 14.6229 38.9489 32.0389 GPRESSAVG: 44335000 -13.7621 -42.1399 12.5406 -42.9489 -11.3498 40.3822 13.4008 41.6071 32.7714 TIMING: 44335000 CPU: 54642.7, 0.00970434/step Wall: 54642.7, 0.00970434/step, 15.2709 hours remaining, 3951.199219 MB of memory 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 1867.8905 10499.5737 6874.9576 80.9058 -81305.8131 431.6617 0.0000 0.0000 24344.1005 -37206.7234 309.3680 -61550.8238 -37025.8142 309.0584 -234.8855 -220.4935 351267.5561 2.8418 2.5532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44335000 LDB: ============= START OF LOAD BALANCING ============== 54647.8 LDB: ============== END OF LOAD BALANCING =============== 54647.8 LDB: =============== DONE WITH MIGRATION ================ 54647.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54648.2 LDB: Largest compute 91 load 0.042941 is 13.1% of average load 0.328953 LDB: Average compute 0.012465 is 3.8% of average load 0.328953 LDB: TIME 54648.2 LOAD: AVG 0.328953 MAX 0.3524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54648.2 LOAD: AVG 0.328953 MAX 0.3524 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54648.2 LOAD: AVG 0.328953 MAX 0.348118 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54648.2 LDB: =============== DONE WITH MIGRATION ================ 54648.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44335500 -245.031 78.3542 191.966 78.3542 -640.727 -15.1302 191.966 -15.1302 96.7283 GPRESSURE: 44335500 -211.249 -156.726 291.411 128.488 -599.165 -161.375 81.3794 -36.6362 86.3584 PRESSAVG: 44335500 12.8914 76.1148 21.5032 76.1148 -2.13607 62.4847 21.5032 62.4847 -21.3056 GPRESSAVG: 44335500 12.1212 76.99 19.3256 77.255 -0.664698 61.6112 21.2974 61.1043 -23.1546 TIMING: 44335500 CPU: 54647.6, 0.00967795/step Wall: 54647.6, 0.00967795/step, 15.228 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44335500 1892.7046 10311.0028 6863.4316 90.8685 -81350.9739 539.6202 0.0000 0.0000 24199.4769 -37453.8694 307.5301 -61653.3463 -37267.7075 309.5586 -263.0100 -241.3518 350120.9951 -3.5167 -3.8994 PRESSURE: 44336000 432.741 182.14 -91.8631 182.14 -45.7561 241.683 -91.8631 241.683 283.102 GPRESSURE: 44336000 437.595 133.912 -46.0766 167.394 62.2022 384.479 -127.161 107.786 277.802 PRESSAVG: 44336000 -37.4318 -46.6768 -32.7733 -46.6768 21.9742 60.8463 -32.7733 60.8463 8.27001 GPRESSAVG: 44336000 -38.3241 -46.5643 -31.9986 -47.6666 21.0622 61.7827 -31.7521 60.2872 8.30601 TIMING: 44336000 CPU: 54652.4, 0.00967743/step Wall: 54652.4, 0.00967743/step, 15.2258 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44336000 1905.3205 10407.3830 6888.3642 91.4055 -81592.1206 797.3557 0.0000 0.0000 24449.2238 -37053.0679 310.7039 -61502.2917 -36878.0425 309.1965 223.3623 259.1998 349210.6294 -2.3958 -2.9853 PRESSURE: 44336500 -103.098 163.234 -13.2442 163.234 177.595 -143.573 -13.2442 -143.573 226.472 GPRESSURE: 44336500 108.044 87.7036 -94.3807 89.3158 131.827 -84.2936 -33.0256 -20.0859 122.001 PRESSAVG: 44336500 23.7819 -31.4301 -7.86516 -31.4301 18.1703 -13.9248 -7.86516 -13.9248 -8.31699 GPRESSAVG: 44336500 24.8445 -31.6228 -8.84279 -32.884 18.6538 -14.8482 -8.216 -15.0955 -9.95224 TIMING: 44336500 CPU: 54657.3, 0.0096946/step Wall: 54657.3, 0.0096946/step, 15.2515 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44336500 1922.8058 10402.0470 6876.8240 92.1233 -81500.7804 661.9300 0.0000 0.0000 24525.7070 -37019.3433 311.6759 -61545.0502 -36839.4091 310.9349 100.3232 120.6240 350156.4429 11.2118 11.1820 LDB: ============= START OF LOAD BALANCING ============== 54663.3 LDB: ============== END OF LOAD BALANCING =============== 54663.3 LDB: =============== DONE WITH MIGRATION ================ 54663.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54663.7 LDB: Largest compute 100 load 0.042847 is 13.0% of average load 0.328983 LDB: Average compute 0.012494 is 3.8% of average load 0.328983 LDB: TIME 54663.7 LOAD: AVG 0.328983 MAX 0.357013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54663.7 LOAD: AVG 0.328983 MAX 0.357013 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54663.7 LOAD: AVG 0.328983 MAX 0.348166 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54663.7 LDB: =============== DONE WITH MIGRATION ================ 54663.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44337000 -791.781 -264.892 370.504 -264.892 -464.156 76.7433 370.504 76.7433 -394.196 GPRESSURE: 44337000 -824.234 -344.366 335.143 -285.303 -386.922 256.718 315.986 128.323 -301.919 PRESSAVG: 44337000 -17.0408 -32.8895 -7.29917 -32.8895 16.0581 -20.4766 -7.29917 -20.4766 -1.06707 GPRESSAVG: 44337000 -16.9962 -33.4685 -6.3738 -32.6731 18.1064 -18.673 -5.71958 -23.0087 -0.915954 TIMING: 44337000 CPU: 54662.1, 0.00975479/step Wall: 54662.1, 0.00975479/step, 15.3448 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44337000 1883.7851 10604.0267 6870.9136 100.6333 -81432.3531 418.8166 0.0000 0.0000 24297.7517 -37256.4261 308.7790 -61554.1779 -37078.3110 310.0125 -550.0443 -504.3585 349403.5693 -0.6833 0.0648 PRESSURE: 44337500 301.637 222.944 -242.627 222.944 -84.7406 -203.055 -242.627 -203.055 495.72 GPRESSURE: 44337500 228.175 306.647 -174.363 391.582 4.56119 -277.203 -155.097 -265.841 605.462 PRESSAVG: 44337500 -37.9496 24.8721 4.22137 24.8721 53.366 -5.31849 4.22137 -5.31849 4.2922 GPRESSAVG: 44337500 -39.2466 25.9827 4.73282 25.5581 53.9644 -4.42745 2.79732 -7.80486 3.5044 TIMING: 44337500 CPU: 54667, 0.00973353/step Wall: 54667, 0.00973353/step, 15.31 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44337500 1958.6747 10451.1412 6904.1185 89.5757 -81890.1216 869.8906 0.0000 0.0000 24339.0840 -37277.6369 309.3042 -61616.7209 -37101.2212 309.7731 237.5388 279.3993 349466.6972 6.5695 6.0741 PRESSURE: 44338000 15.4436 46.0701 -19.6195 46.0701 -273.931 -297.478 -19.6195 -297.478 -57.4242 GPRESSURE: 44338000 88.753 101.971 -27.7264 129.551 -400.538 -143.344 97.0153 -12.6434 -13.1503 PRESSAVG: 44338000 23.4665 -18.2588 16.5369 -18.2588 1.38971 27.229 16.5369 27.229 4.56554 GPRESSAVG: 44338000 23.2109 -18.9932 18.5047 -19.4229 1.82175 27.4546 15.3935 26.6142 4.49651 TIMING: 44338000 CPU: 54671.8, 0.00963786/step Wall: 54671.8, 0.00963786/step, 15.1582 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44338000 1906.7129 10416.4173 6892.8591 92.4925 -81703.8513 711.4285 0.0000 0.0000 24265.0946 -37418.8463 308.3640 -61683.9409 -37243.0810 308.5393 -105.3038 -108.3117 349938.1037 9.8073 9.8431 PRESSURE: 44338500 -2.07288 183.764 -385.999 183.764 338.575 -282.207 -385.999 -282.207 -153.837 GPRESSURE: 44338500 66.2538 357.573 -316.602 164.521 239.739 -497.814 -317.275 -303.859 -39.7476 PRESSAVG: 44338500 -1.98073 -64.6195 -0.732077 -64.6195 2.67858 -29.2231 -0.732077 -29.2231 -3.88701 GPRESSAVG: 44338500 -1.66064 -63.5159 -1.15355 -64.174 2.23462 -31.0392 0.224683 -28.3913 -3.0581 TIMING: 44338500 CPU: 54676.6, 0.00965426/step Wall: 54676.6, 0.00965426/step, 15.1827 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44338500 1896.7101 10543.9010 6898.9860 93.0265 -81245.4185 482.5555 0.0000 0.0000 24250.9948 -37079.2445 308.1848 -61330.2393 -36899.3821 309.5884 60.8885 88.7485 350250.3847 -1.0631 -0.8280 LDB: ============= START OF LOAD BALANCING ============== 54678.8 LDB: ============== END OF LOAD BALANCING =============== 54678.8 LDB: =============== DONE WITH MIGRATION ================ 54678.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54679.2 LDB: Largest compute 2515 load 0.042540 is 12.9% of average load 0.330708 LDB: Average compute 0.012462 is 3.8% of average load 0.330708 LDB: TIME 54679.2 LOAD: AVG 0.330708 MAX 0.369048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54679.2 LOAD: AVG 0.330708 MAX 0.369048 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54679.2 LOAD: AVG 0.330708 MAX 0.35026 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54679.2 LDB: =============== DONE WITH MIGRATION ================ 54679.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44339000 -473.923 -238.544 359.162 -238.544 314.162 0.981344 359.162 0.981344 293.676 GPRESSURE: 44339000 -459.259 -319.606 413.1 -211.857 265.517 -61.7858 293.199 -118.271 352.027 PRESSAVG: 44339000 -42.8091 -31.6526 -15.1104 -31.6526 57.2921 21.381 -15.1104 21.381 -16.2711 GPRESSAVG: 44339000 -43.0371 -32.1768 -16.6799 -34.267 57.1575 21.2914 -14.8691 19.4646 -16.1449 TIMING: 44339000 CPU: 54681.5, 0.00968007/step Wall: 54681.5, 0.00968007/step, 15.2219 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44339000 1939.4781 10398.8622 6881.3714 95.9242 -81286.4426 598.7851 0.0000 0.0000 24603.8411 -36768.1805 312.6688 -61372.0216 -36592.7284 310.9780 44.6384 52.7618 349722.9272 -0.5960 -0.6748 PRESSURE: 44339500 89.0063 160.407 335.904 160.407 -83.0287 -218.758 335.904 -218.758 266.082 GPRESSURE: 44339500 197.652 348.577 160.045 192.034 45.2524 -145.589 372.044 -185.654 57.8113 PRESSAVG: 44339500 -36.5624 -4.46853 24.854 -4.46853 34.5531 -39.0672 24.854 -39.0672 37.6781 GPRESSAVG: 44339500 -37.6949 -3.83205 24.094 -6.52195 35.2495 -37.6975 26.1745 -39.6095 35.6706 TIMING: 44339500 CPU: 54686.3, 0.00967133/step Wall: 54686.3, 0.00967134/step, 15.2068 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44339500 1898.4995 10343.2509 6895.6549 84.3853 -81592.8499 834.0165 0.0000 0.0000 24516.1212 -37020.9215 311.5541 -61537.0427 -36842.4600 309.9793 90.6865 100.2387 350547.5372 11.8896 11.0751 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 -340.382 -111.776 340.438 -111.776 -379.643 56.9216 340.438 56.9216 -285.777 GPRESSURE: 44340000 -425.219 -136.099 311.909 -157.957 -248.2 91.9711 501.126 90.8844 -343.131 PRESSAVG: 44340000 -25.213 -51.3155 -13.0853 -51.3155 40.5918 -32.9511 -13.0853 -32.9511 -8.00583 GPRESSAVG: 44340000 -27.1127 -51.7519 -12.4992 -52.5892 40.5966 -34.3743 -13.0279 -32.2439 -7.54869 TIMING: 44340000 CPU: 54691.2, 0.00965305/step Wall: 54691.2, 0.00965305/step, 15.1767 hours remaining, 3951.199219 MB of memory 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 1865.9373 10367.9515 6883.3061 100.6874 -81165.6279 633.8327 0.0000 0.0000 24487.6469 -36826.2661 311.1922 -61313.9129 -36646.4305 309.8095 -335.2673 -338.8500 351594.4667 2.4577 1.9784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44340000 LDB: ============= START OF LOAD BALANCING ============== 54694.3 LDB: ============== END OF LOAD BALANCING =============== 54694.3 LDB: =============== DONE WITH MIGRATION ================ 54694.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54694.7 LDB: Largest compute 78 load 0.041568 is 12.6% of average load 0.328703 LDB: Average compute 0.012415 is 3.8% of average load 0.328703 LDB: TIME 54694.7 LOAD: AVG 0.328703 MAX 0.350043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54694.7 LOAD: AVG 0.328703 MAX 0.350043 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54694.7 LOAD: AVG 0.328703 MAX 0.348263 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54694.7 LDB: =============== DONE WITH MIGRATION ================ 54694.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44340500 66.2329 -414.77 -14.7609 -414.77 113.191 124.677 -14.7609 124.677 -159.563 GPRESSURE: 44340500 33.4327 -255.028 -96.4194 -386.787 186.093 253.841 -42.5463 35.0454 -165.85 PRESSAVG: 44340500 -18.6516 -10.5343 26.9788 -10.5343 7.3171 1.16493 26.9788 1.16493 -2.52857 GPRESSAVG: 44340500 -17.1012 -10.9806 27.8289 -8.98333 6.72486 1.63218 26.8762 1.30247 -2.5105 TIMING: 44340500 CPU: 54696, 0.00966904/step Wall: 54696, 0.00966904/step, 15.2005 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44340500 1882.1167 10547.3933 6918.6682 99.9195 -81161.8532 494.3694 0.0000 0.0000 24495.2988 -36724.0874 311.2894 -61219.3862 -36542.3435 311.2413 6.6202 17.8920 350652.5619 -4.6210 -4.2956 PRESSURE: 44341000 443.843 145.018 -274.387 145.018 -363.086 209.287 -274.387 209.287 453.219 GPRESSURE: 44341000 531.769 269.298 -288.522 318.32 -340.403 188.489 -109.472 209.485 369.824 PRESSAVG: 44341000 -63.2858 -83.4062 -25.2324 -83.4062 12.5038 19.3707 -25.2324 19.3707 4.02671 GPRESSAVG: 44341000 -62.6494 -84.536 -25.4278 -82.2819 12.0921 20.5209 -27.1813 21.5368 4.83713 TIMING: 44341000 CPU: 54700.8, 0.00966245/step Wall: 54700.8, 0.00966245/step, 15.1888 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44341000 1933.1119 10372.8410 6970.0966 99.2134 -81247.7201 541.6841 0.0000 0.0000 24383.7721 -36947.0009 309.8721 -61330.7730 -36774.6188 310.0298 177.9919 187.0633 351043.5216 -15.5851 -15.2401 PRESSURE: 44341500 203.803 -226.966 -245.331 -226.966 285.462 -379.8 -245.331 -379.8 43.5546 GPRESSURE: 44341500 311.895 -198.119 -272.565 -209.826 222.913 -449.756 -164.537 -143.119 49.7099 PRESSAVG: 44341500 -4.76705 -58.9209 -44.8576 -58.9209 -26.9585 -25.8825 -44.8576 -25.8825 9.01587 GPRESSAVG: 44341500 -5.75294 -58.5763 -43.7774 -57.9907 -27.1828 -27.0638 -44.7025 -25.9981 7.83696 TIMING: 44341500 CPU: 54705.6, 0.00961972/step Wall: 54705.6, 0.00961972/step, 15.1203 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44341500 1905.8994 10425.2826 6884.4414 89.8327 -81525.2464 494.9144 0.0000 0.0000 24510.4255 -37214.4504 311.4817 -61724.8759 -37035.9259 309.2855 177.6067 194.8393 350542.5430 -7.5699 -8.3662 LDB: ============= START OF LOAD BALANCING ============== 54709.7 LDB: ============== END OF LOAD BALANCING =============== 54709.7 LDB: =============== DONE WITH MIGRATION ================ 54709.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54710.1 LDB: Largest compute 2514 load 0.043166 is 13.1% of average load 0.329150 LDB: Average compute 0.012436 is 3.8% of average load 0.329150 LDB: TIME 54710.1 LOAD: AVG 0.32915 MAX 0.359615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54710.1 LOAD: AVG 0.32915 MAX 0.359615 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54710.1 LOAD: AVG 0.32915 MAX 0.3484 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54710.1 LDB: =============== DONE WITH MIGRATION ================ 54710.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44342000 -742.935 -13.4169 -158.774 -13.4169 73.1275 -236.145 -158.774 -236.145 -228.675 GPRESSURE: 44342000 -645.155 -54.433 -104.669 -70.9402 17.1204 -140.393 -202.466 -443.632 -177.268 PRESSAVG: 44342000 -17.8536 -49.1479 -1.26867 -49.1479 59.6807 28.8075 -1.26867 28.8075 22.5863 GPRESSAVG: 44342000 -17.5565 -47.8503 -0.223033 -49.0362 59.7541 27.6246 -2.06112 28.2475 21.985 TIMING: 44342000 CPU: 54710.5, 0.00966577/step Wall: 54710.5, 0.00966577/step, 15.1914 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44342000 1908.0360 10311.9454 6892.4713 80.3492 -81549.6846 652.7621 0.0000 0.0000 24340.2510 -37363.8697 309.3191 -61704.1207 -37189.9081 308.3433 -299.4942 -268.4341 350208.9425 21.4712 21.3942 PRESSURE: 44342500 -278.942 123.347 -6.10763 123.347 68.6245 40.9773 -6.10763 40.9773 -324.772 GPRESSURE: 44342500 -262.046 12.5365 -1.56635 194.042 96.9904 55.5977 -86.1095 -24.9276 -282.667 PRESSAVG: 44342500 -37.043 -45.1887 48.9533 -45.1887 63.5884 -37.4691 48.9533 -37.4691 -8.06775 GPRESSAVG: 44342500 -38.5168 -47.6823 46.7275 -44.1595 64.0612 -37.3769 47.9641 -37.6667 -7.7273 TIMING: 44342500 CPU: 54715.3, 0.00961582/step Wall: 54715.3, 0.00961582/step, 15.1115 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44342500 1903.3531 10467.4915 6878.1813 86.6388 -81537.8201 529.8620 0.0000 0.0000 24321.8537 -37350.4398 309.0853 -61672.2935 -37179.7720 308.4509 -178.3630 -149.2408 349876.0265 6.1592 5.9390 PRESSURE: 44343000 244.028 -101.186 218.739 -101.186 187.322 55.3621 218.739 55.3621 392.061 GPRESSURE: 44343000 322.345 96.5796 127.821 -259.102 190.827 -36.5181 265.022 19.3042 323.952 PRESSAVG: 44343000 -31.2383 -86.514 -33.3791 -86.514 6.47605 28.9497 -33.3791 28.9497 8.71053 GPRESSAVG: 44343000 -30.0937 -83.5861 -34.4688 -86.5647 6.22457 28.285 -31.4546 29.5086 8.32489 TIMING: 44343000 CPU: 54720.1, 0.00964942/step Wall: 54720.1, 0.00964942/step, 15.163 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44343000 1863.3743 10503.7968 6908.6421 102.0497 -81689.9415 694.2743 0.0000 0.0000 24195.7055 -37422.0989 307.4822 -61617.8044 -37248.5006 308.0760 274.4704 279.0412 349076.8260 -5.3506 -5.1814 LDB: ============= START OF LOAD BALANCING ============== 54725.2 LDB: ============== END OF LOAD BALANCING =============== 54725.2 LDB: =============== DONE WITH MIGRATION ================ 54725.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54725.5 LDB: Largest compute 98 load 0.040706 is 12.3% of average load 0.329814 LDB: Average compute 0.012418 is 3.8% of average load 0.329814 LDB: TIME 54725.5 LOAD: AVG 0.329814 MAX 0.349282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54725.6 LOAD: AVG 0.329814 MAX 0.349282 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54725.6 LOAD: AVG 0.329814 MAX 0.349282 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54725.6 LDB: =============== DONE WITH MIGRATION ================ 54725.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44343500 -293.066 140.91 195.43 140.91 -113.523 101.03 195.43 101.03 -274.98 GPRESSURE: 44343500 -390.2 -74.8159 81.4496 108.028 -104.863 176.808 79.9344 124.418 -179.644 PRESSAVG: 44343500 -50.3163 -51.3149 63.3187 -51.3149 32.3402 -5.06669 63.3187 -5.06669 -4.00116 GPRESSAVG: 44343500 -49.7384 -53.8889 64.0128 -52.0935 34.8456 -6.48654 62.3327 -4.6226 -3.98086 TIMING: 44343500 CPU: 54724.9, 0.0096186/step Wall: 54724.9, 0.0096186/step, 15.1132 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44343500 1913.7122 10536.9692 6872.6837 82.8768 -81657.2836 712.0079 0.0000 0.0000 24350.4021 -37188.6317 309.4481 -61539.0338 -37020.1639 308.5585 -227.1894 -224.9024 349839.2778 -7.3257 -6.2912 PRESSURE: 44344000 456.185 -5.99571 25.4684 -5.99571 100.664 -76.9575 25.4684 -76.9575 423.307 GPRESSURE: 44344000 419.35 -136.149 101.096 -91.8939 247.929 34.0059 -62.1757 -143.082 415.277 PRESSAVG: 44344000 -21.9763 -82.3587 68.4451 -82.3587 -4.53422 36.0944 68.4451 36.0944 7.58073 GPRESSAVG: 44344000 -20.4409 -81.3339 68.6931 -82.4934 -5.84382 36.288 67.8922 34.0828 7.40654 TIMING: 44344000 CPU: 54729.7, 0.00962804/step Wall: 54729.7, 0.00962804/step, 15.1267 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44344000 1863.5088 10493.7556 6889.1948 103.9153 -81671.3130 721.8675 0.0000 0.0000 24447.3785 -37151.6925 310.6805 -61599.0710 -36981.5905 309.3699 326.7187 360.8523 349633.5021 -6.3099 -6.2927 PRESSURE: 44344500 -209.304 -120.284 108.056 -120.284 -430.627 127.392 108.056 127.392 -264.038 GPRESSURE: 44344500 -102.264 -243.262 87.1896 -15.4481 -482.489 181.422 242.971 204.351 -254.223 PRESSAVG: 44344500 -5.28561 -9.38095 32.5014 -9.38095 81.6949 38.4319 32.5014 38.4319 16.3649 GPRESSAVG: 44344500 -6.95216 -9.81837 30.7896 -8.812 81.105 38.0982 33.3025 39.3331 15.4897 TIMING: 44344500 CPU: 54734.5, 0.00966169/step Wall: 54734.5, 0.00966169/step, 15.1782 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44344500 1918.5957 10375.1377 6935.2922 90.9299 -81499.3100 749.0583 0.0000 0.0000 24471.5054 -36958.7908 310.9871 -61430.2962 -36786.9961 310.3070 -301.3230 -279.6586 351398.2464 30.9247 29.8808 LDB: ============= START OF LOAD BALANCING ============== 54740.6 LDB: ============== END OF LOAD BALANCING =============== 54740.6 LDB: =============== DONE WITH MIGRATION ================ 54740.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54741 LDB: Largest compute 2621 load 0.043372 is 13.1% of average load 0.330362 LDB: Average compute 0.012458 is 3.8% of average load 0.330362 LDB: TIME 54741 LOAD: AVG 0.330362 MAX 0.357073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54741 LOAD: AVG 0.330362 MAX 0.357073 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54741 LOAD: AVG 0.330362 MAX 0.34964 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54741 LDB: =============== DONE WITH MIGRATION ================ 54741 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44345000 WRITING COORDINATES TO RESTART FILE AT STEP 44345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44345000 5.43048 -64.7885 54.1243 -64.7885 402.067 133.688 54.1243 133.688 527.822 GPRESSURE: 44345000 97.5015 -214.066 -74.9787 -97.0599 237.975 73.5525 273.564 142.281 689.037 PRESSAVG: 44345000 -83.5851 -26.6451 28.3549 -26.6451 43.097 61.8683 28.3549 61.8683 11.4512 GPRESSAVG: 44345000 -85.2181 -28.3209 30.0573 -25.8038 44.3528 63.025 26.7208 61.4351 11.9971 TIMING: 44345000 CPU: 54739.4, 0.00975633/step Wall: 54739.4, 0.00975633/step, 15.3256 hours remaining, 3951.199219 MB of memory 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 1900.5569 10354.8875 6853.4157 84.6975 -81324.9310 659.4618 0.0000 0.0000 24273.3940 -37198.5175 308.4695 -61471.9116 -37012.8185 310.0938 311.7730 341.5046 350046.4281 -9.6790 -9.6227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44345000 PRESSURE: 44345500 -80.0035 73.2694 81.8624 73.2694 345.087 136.351 81.8624 136.351 -116.309 GPRESSURE: 44345500 -160.316 2.60446 4.0968 101.87 405.903 103.336 264.217 137.108 -121.303 PRESSAVG: 44345500 12.5227 -43.1517 -6.96165 -43.1517 -40.1349 15.5699 -6.96165 15.5699 23.4112 GPRESSAVG: 44345500 11.092 -41.6302 -5.80807 -43.7511 -40.2318 14.9112 -5.93981 16.4715 23.1785 TIMING: 44345500 CPU: 54744.2, 0.00963101/step Wall: 54744.2, 0.00963101/step, 15.1274 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44345500 1865.2751 10354.8417 6885.1218 95.2573 -81343.6912 741.3714 0.0000 0.0000 24221.1167 -37180.7071 307.8051 -61401.8239 -37011.1524 309.7026 49.5918 41.4279 351165.3942 -1.4003 -1.9871 PRESSURE: 44346000 -283.288 133.029 46.9131 133.029 -390.378 -325.021 46.9131 -325.021 320.467 GPRESSURE: 44346000 -312.223 209.907 59.7522 97.8095 -329.292 -260.616 151.833 -395.686 357.499 PRESSAVG: 44346000 -8.25443 -27.3099 -37.6342 -27.3099 3.42014 -29.4922 -37.6342 -29.4922 -18.7637 GPRESSAVG: 44346000 -7.22407 -28.242 -38.5975 -27.0282 2.48358 -29.2344 -38.3637 -30.6377 -18.6922 TIMING: 44346000 CPU: 54749.1, 0.00964492/step Wall: 54749.1, 0.00964492/step, 15.1479 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44346000 1934.8691 10508.5576 6888.6563 89.1979 -81376.2531 518.2303 0.0000 0.0000 24313.0634 -37123.6783 308.9736 -61436.7418 -36940.1476 309.4054 -117.7331 -94.6721 349768.3519 -7.8660 -7.8109 PRESSURE: 44346500 -494.088 3.73714 -189.369 3.73714 151.351 -302.051 -189.369 -302.051 359.233 GPRESSURE: 44346500 -376.857 -73.4368 -151.121 -126.586 135.403 -317.811 -138.063 -361.586 376.732 PRESSAVG: 44346500 -63.415 -50.9638 -8.35388 -50.9638 -4.23341 -49.2838 -8.35388 -49.2838 -4.80563 GPRESSAVG: 44346500 -61.994 -50.9922 -8.4289 -51.0081 -6.20167 -49.1234 -7.48918 -47.8185 -4.62414 TIMING: 44346500 CPU: 54753.9, 0.00961778/step Wall: 54753.9, 0.00961778/step, 15.1039 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44346500 1926.0982 10452.9828 6896.3522 82.9383 -81010.5097 575.5676 0.0000 0.0000 24334.6294 -36741.9412 309.2476 -61076.5705 -36568.5617 310.2301 5.4987 45.0926 351118.7936 -24.1513 -24.2733 LDB: ============= START OF LOAD BALANCING ============== 54756.1 LDB: ============== END OF LOAD BALANCING =============== 54756.1 LDB: =============== DONE WITH MIGRATION ================ 54756.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54756.4 LDB: Largest compute 2514 load 0.045757 is 13.9% of average load 0.329067 LDB: Average compute 0.012416 is 3.8% of average load 0.329067 LDB: TIME 54756.5 LOAD: AVG 0.329067 MAX 0.353894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54756.5 LOAD: AVG 0.329067 MAX 0.353894 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54756.5 LOAD: AVG 0.329067 MAX 0.348379 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54756.5 LDB: =============== DONE WITH MIGRATION ================ 54756.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44347000 -375.354 -254.733 -295.133 -254.733 267.606 265.593 -295.133 265.593 -206.624 GPRESSURE: 44347000 -288.923 -139.532 -177.146 -265.253 289.709 243.108 -332.276 221.072 -276.719 PRESSAVG: 44347000 -31.4877 -88.5556 46.1461 -88.5556 63.0401 -3.24448 46.1461 -3.24448 22.7873 GPRESSAVG: 44347000 -32.2007 -88.5651 46.4892 -85.4047 63.4599 -3.19007 43.9711 -3.34005 23.6586 TIMING: 44347000 CPU: 54758.7, 0.00963071/step Wall: 54758.7, 0.00963071/step, 15.1229 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44347000 1959.6023 10284.6045 6880.9388 79.8927 -81369.3122 651.5104 0.0000 0.0000 24510.9918 -37001.7718 311.4889 -61512.7636 -36824.0557 311.4650 -104.7904 -91.9777 350890.8458 18.1132 18.3059 PRESSURE: 44347500 169.972 -17.1191 -306.489 -17.1191 591.896 -19.8088 -306.489 -19.8088 -478.845 GPRESSURE: 44347500 146.715 -96.6407 -310.555 114.252 519.494 -24.8889 -309.676 103.633 -312.316 PRESSAVG: 44347500 -108.425 -64.0555 0.681694 -64.0555 110.735 -31.984 0.681693 -31.984 0.0933256 GPRESSAVG: 44347500 -108.121 -64.0382 -0.565157 -64.9481 110.278 -34.2917 1.33936 -31.1421 -1.40422 TIMING: 44347500 CPU: 54763.5, 0.00962157/step Wall: 54763.5, 0.00962157/step, 15.1072 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44347500 1870.2172 10328.4904 6842.4232 93.6672 -81567.1994 770.6578 0.0000 0.0000 24379.2583 -37282.4852 309.8148 -61661.7435 -37094.1202 310.1005 94.3411 117.9643 349438.7361 0.8014 0.2509 PRESSURE: 44348000 -208.988 229.342 80.6226 229.342 -585.414 30.5197 80.6226 30.5197 -181.003 GPRESSURE: 44348000 -385.951 263.379 88.5385 51.0762 -370.828 -64.9176 33.487 230.7 -183.75 PRESSAVG: 44348000 -27.4428 -44.1122 2.93468 -44.1122 -3.1277 2.38431 2.93468 2.38431 -12.6405 GPRESSAVG: 44348000 -25.5892 -42.857 1.13838 -41.6804 -1.85248 3.64171 4.65404 3.62331 -12.5391 TIMING: 44348000 CPU: 54768.3, 0.00964323/step Wall: 54768.3, 0.00964323/step, 15.1399 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44348000 1873.7293 10373.8247 6908.2690 96.4316 -81354.6482 620.7931 0.0000 0.0000 24528.0938 -36953.5068 311.7062 -61481.6005 -36777.5286 309.1395 -325.1347 -313.5096 352107.7061 -14.4037 -13.3269 LDB: ============= START OF LOAD BALANCING ============== 54771.5 LDB: ============== END OF LOAD BALANCING =============== 54771.5 LDB: =============== DONE WITH MIGRATION ================ 54771.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54771.9 LDB: Largest compute 98 load 0.043113 is 13.1% of average load 0.328683 LDB: Average compute 0.012383 is 3.8% of average load 0.328683 LDB: TIME 54771.9 LOAD: AVG 0.328683 MAX 0.353072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54771.9 LOAD: AVG 0.328683 MAX 0.353072 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54771.9 LOAD: AVG 0.328683 MAX 0.347924 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54771.9 LDB: =============== DONE WITH MIGRATION ================ 54771.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44348500 -234.924 -99.7353 -94.5336 -99.7353 -364.848 -180.667 -94.5336 -180.667 -537.849 GPRESSURE: 44348500 -233.067 -159.347 -28.4993 -81.5432 -498.369 -9.61751 73.0266 -78.1829 -438.659 PRESSAVG: 44348500 1.72252 -4.29863 -29.4075 -4.29863 -15.2945 32.7156 -29.4075 32.7156 -2.3317 GPRESSAVG: 44348500 2.05847 -6.52203 -28.6204 -4.98457 -15.2035 32.4828 -29.21 33.5263 -3.17984 TIMING: 44348500 CPU: 54773.1, 0.0096492/step Wall: 54773.1, 0.0096492/step, 15.1479 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44348500 1978.2274 10579.3041 6837.9473 79.4583 -81463.3010 856.6786 0.0000 0.0000 24402.5608 -36729.1245 310.1109 -61131.6853 -36556.1390 310.8322 -379.2070 -390.0316 351781.3044 -5.3012 -5.4416 PRESSURE: 44349000 148.885 -71.868 -389.629 -71.868 275.217 -93.5752 -389.629 -93.5752 -164.847 GPRESSURE: 44349000 274.808 -211.439 -206.394 -4.56677 272.598 -127.927 -347.271 -167.157 -229.782 PRESSAVG: 44349000 15.8789 -2.75324 -33.0964 -2.75324 39.9801 33.6338 -33.0964 33.6338 -14.603 GPRESSAVG: 44349000 15.8277 -2.28015 -33.5718 -1.34146 37.8702 32.4357 -34.8799 30.1881 -14.2515 TIMING: 44349000 CPU: 54778, 0.00968209/step Wall: 54778, 0.00968209/step, 15.1982 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44349000 1983.1991 10483.7711 6916.2889 91.0098 -81419.7437 738.6508 0.0000 0.0000 24504.6408 -36702.1833 311.4082 -61206.8240 -36528.5968 311.8161 86.4183 105.8748 350587.8768 13.7520 13.1488 PRESSURE: 44349500 -172.383 289.808 -400.476 289.808 -48.4198 236.511 -400.476 236.511 -286.785 GPRESSURE: 44349500 -50.2427 430.378 -505.734 241.422 -103.535 38.5894 -376.371 149.765 -320.204 PRESSAVG: 44349500 -10.2544 22.1563 -7.45349 22.1563 -10.1974 -2.5651 -7.45349 -2.5651 36.7684 GPRESSAVG: 44349500 -11.1142 22.356 -8.62412 23.3752 -9.18319 -2.36939 -6.68468 -2.24906 36.6548 TIMING: 44349500 CPU: 54782.8, 0.00964293/step Wall: 54782.8, 0.00964293/step, 15.1354 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44349500 1907.6347 10510.7823 6862.3389 99.8607 -81732.4034 753.2150 0.0000 0.0000 24660.7228 -36937.8490 313.3917 -61598.5717 -36761.6291 311.2709 -169.1961 -157.9939 351422.9401 5.4389 5.4525 LDB: ============= START OF LOAD BALANCING ============== 54786.9 LDB: ============== END OF LOAD BALANCING =============== 54786.9 LDB: =============== DONE WITH MIGRATION ================ 54786.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54787.3 LDB: Largest compute 2522 load 0.043146 is 13.2% of average load 0.327044 LDB: Average compute 0.012412 is 3.8% of average load 0.327044 LDB: TIME 54787.3 LOAD: AVG 0.327044 MAX 0.34974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54787.3 LOAD: AVG 0.327044 MAX 0.34974 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54787.3 LOAD: AVG 0.327044 MAX 0.346013 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54787.3 LDB: =============== DONE WITH MIGRATION ================ 54787.3 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 -732.62 434.966 -5.93105 434.966 -532.151 12.1167 -5.93105 12.1167 -251.356 GPRESSURE: 44350000 -689.548 369.17 63.6669 216.337 -417.508 42.9068 80.4558 -127.102 -286.94 PRESSAVG: 44350000 -52.6032 -42.2144 6.52449 -42.2144 41.5213 -33.6516 6.52449 -33.6516 -7.88199 GPRESSAVG: 44350000 -52.3154 -42.8561 8.45948 -42.1667 42.2209 -32.911 4.2683 -33.4219 -7.9687 TIMING: 44350000 CPU: 54787.7, 0.00984661/step Wall: 54787.7, 0.00984661/step, 15.4537 hours remaining, 3951.199219 MB of memory 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 1906.9635 10468.3322 6881.3014 90.6921 -81543.9850 848.1206 0.0000 0.0000 24424.3614 -36924.2137 310.3880 -61348.5752 -36748.6019 310.3016 -505.3757 -464.6651 351447.7574 -6.3213 -6.0211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44350000 PRESSURE: 44350500 206.14 -192.541 -73.1044 -192.541 -307.687 6.99681 -73.1044 6.99681 -230.611 GPRESSURE: 44350500 204.508 -102.712 -38.1947 -175.948 -233.143 -39.9185 -7.46071 -8.62374 -184.661 PRESSAVG: 44350500 -26.3952 -13.4438 3.23613 -13.4438 13.3168 -33.9863 3.23613 -33.9863 27.807 GPRESSAVG: 44350500 -26.7781 -14.2082 2.19674 -12.8585 14.2549 -35.2145 5.86212 -32.6206 28.1114 TIMING: 44350500 CPU: 54792.6, 0.0096517/step Wall: 54792.6, 0.0096517/step, 15.1465 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44350500 1935.7849 10368.6424 6886.5129 91.7689 -81662.4919 807.0612 0.0000 0.0000 24416.0492 -37156.6724 310.2823 -61572.7216 -36970.2991 310.8678 -110.7190 -71.0984 351986.8625 4.9095 5.1961 PRESSURE: 44351000 -538.744 122.832 -146.364 122.832 -398.224 33.6803 -146.364 33.6803 -131.049 GPRESSURE: 44351000 -490.882 120.05 -74.7345 -149.81 -276.183 21.8854 54.0883 -58.0323 -205.026 PRESSAVG: 44351000 -48.8512 42.0365 -12.3838 42.0365 62.3189 35.1841 -12.3838 35.1841 -38.5313 GPRESSAVG: 44351000 -47.3886 40.4732 -12.7099 41.1294 60.9365 34.929 -12.0288 33.0089 -36.6578 TIMING: 44351000 CPU: 54797.4, 0.00967014/step Wall: 54797.4, 0.00967014/step, 15.1741 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44351000 1918.3282 10480.4828 6841.2181 89.5053 -81362.3158 603.2320 0.0000 0.0000 24474.9808 -36954.5686 311.0312 -61429.5494 -36773.1163 308.6581 -356.0055 -324.0305 351698.4026 -8.3545 -7.7033 LDB: ============= START OF LOAD BALANCING ============== 54802.5 LDB: ============== END OF LOAD BALANCING =============== 54802.5 LDB: =============== DONE WITH MIGRATION ================ 54802.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54802.9 LDB: Largest compute 132 load 0.039393 is 11.9% of average load 0.330150 LDB: Average compute 0.012425 is 3.8% of average load 0.330150 LDB: TIME 54802.9 LOAD: AVG 0.33015 MAX 0.350117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54802.9 LOAD: AVG 0.33015 MAX 0.350117 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54802.9 LOAD: AVG 0.33015 MAX 0.34908 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54802.9 LDB: =============== DONE WITH MIGRATION ================ 54802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44351500 258.05 9.12891 -327.789 9.12891 129.126 -252.937 -327.789 -252.937 -256.746 GPRESSURE: 44351500 186.843 9.4244 -312.588 -51.3159 48.2715 -279.166 -382.345 1.1024 -20.6662 PRESSAVG: 44351500 -8.31896 -6.00573 50.6196 -6.00573 7.00502 12.3163 50.6196 12.3163 35.7163 GPRESSAVG: 44351500 -7.98962 -5.46256 49.3283 -4.50099 5.19727 11.4684 51.77 12.653 36.1585 TIMING: 44351500 CPU: 54802.3, 0.00971845/step Wall: 54802.3, 0.00971845/step, 15.2485 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44351500 1891.4645 10525.2655 6843.6172 87.4648 -81732.9828 848.8548 0.0000 0.0000 24501.0741 -37035.2418 311.3628 -61536.3159 -36846.5281 309.3678 43.4769 71.4829 351611.7965 11.4674 11.1221 PRESSURE: 44352000 618.009 -100.245 -70.3259 -100.245 191.271 361.509 -70.3259 361.509 432.183 GPRESSURE: 44352000 822.811 -141.454 -184.855 -41.2841 255.56 293.826 -12.221 262.003 232.663 PRESSAVG: 44352000 73.391 7.18991 46.7342 7.18991 -63.0017 47.8182 46.7342 47.8182 9.14698 GPRESSAVG: 44352000 74.0112 7.06806 46.6881 7.02649 -62.6522 48.9019 45.6874 46.71 8.39351 TIMING: 44352000 CPU: 54807.1, 0.0097072/step Wall: 54807.1, 0.0097072/step, 15.2295 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44352000 1876.9220 10566.4867 6861.2359 91.7537 -81676.3938 899.4276 0.0000 0.0000 24359.4188 -37021.1490 309.5627 -61380.5678 -36844.4927 310.2018 413.8211 437.0113 349308.5142 6.5121 6.5842 PRESSURE: 44352500 -184.876 -40.1668 196.964 -40.1668 -87.5602 278.308 196.964 278.308 401.084 GPRESSURE: 44352500 -186.034 -94.1898 158.764 -4.19139 -25.7567 220.887 166.576 291.238 328.76 PRESSAVG: 44352500 26.0091 51.7184 7.3106 51.7184 0.704153 90.3313 7.3106 90.3313 -22.9375 GPRESSAVG: 44352500 25.5024 54.0327 7.02851 51.9662 -0.880672 91.0517 6.31565 90.028 -22.7546 TIMING: 44352500 CPU: 54812, 0.00974051/step Wall: 54812, 0.00974052/step, 15.2804 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44352500 1903.7596 10420.4687 6845.9490 81.4552 -81491.6073 845.6718 0.0000 0.0000 24318.9342 -37075.3689 309.0482 -61394.3031 -36906.4104 309.7317 42.8826 38.9898 351675.1409 1.2586 0.6223 LDB: ============= START OF LOAD BALANCING ============== 54818 LDB: ============== END OF LOAD BALANCING =============== 54818 LDB: =============== DONE WITH MIGRATION ================ 54818 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54818.4 LDB: Largest compute 760 load 0.040869 is 12.4% of average load 0.329029 LDB: Average compute 0.012386 is 3.8% of average load 0.329029 LDB: TIME 54818.4 LOAD: AVG 0.329029 MAX 0.355922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54818.4 LOAD: AVG 0.329029 MAX 0.355922 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54818.4 LOAD: AVG 0.329029 MAX 0.348612 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54818.4 LDB: =============== DONE WITH MIGRATION ================ 54818.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44353000 -147.585 -130.304 372.518 -130.304 379.318 -255.311 372.518 -255.311 219.48 GPRESSURE: 44353000 -137.183 -129.922 179.073 -105.886 511.681 -157.592 240.6 -289.966 137.011 PRESSAVG: 44353000 -107.196 59.6368 26.0736 59.6368 12.2352 56.2928 26.0736 56.2928 -16.9724 GPRESSAVG: 44353000 -107.33 60.864 25.6144 57.1221 12.0004 55.6618 27.5364 57.3993 -17.503 TIMING: 44353000 CPU: 54816.8, 0.00971399/step Wall: 54816.8, 0.00971399/step, 15.2375 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44353000 1884.1966 10417.7818 6813.2938 77.7915 -81393.2156 731.3851 0.0000 0.0000 24276.1458 -37192.6211 308.5044 -61468.7668 -37023.1015 309.3615 150.4042 170.5029 352391.1968 -37.3110 -37.6107 PRESSURE: 44353500 -589.771 -405.26 99.15 -405.26 -375.791 -140.171 99.15 -140.171 -103.724 GPRESSURE: 44353500 -603.071 -344.731 153.207 -383.271 -239.842 34.444 -78.6122 -54.4055 -160.919 PRESSAVG: 44353500 65.3914 6.89922 17.4887 6.89922 -56.4599 34.255 17.4887 34.255 3.62148 GPRESSAVG: 44353500 65.5083 5.86806 17.7119 8.35899 -55.9919 35.1616 15.624 32.2515 2.65794 TIMING: 44353500 CPU: 54821.7, 0.00968897/step Wall: 54821.7, 0.00968897/step, 15.1969 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44353500 1908.9731 10386.2336 6932.9884 80.2131 -81379.0591 513.4339 0.0000 0.0000 24475.5447 -37081.6722 311.0384 -61557.2169 -36900.3622 309.6357 -356.4285 -334.6109 349372.4039 4.1844 4.0581 PRESSURE: 44354000 -27.5025 129.917 -300.645 129.917 -309.834 -180.529 -300.645 -180.529 -549.763 GPRESSURE: 44354000 -19.0102 83.4808 -178.63 232.594 -314.499 -220.477 -304.3 -110.148 -544.8 PRESSAVG: 44354000 60.8677 -3.40476 -8.74596 -3.40476 -60.9778 -22.8023 -8.74596 -22.8023 -14.1099 GPRESSAVG: 44354000 59.6841 -2.32586 -9.67827 -3.02464 -61.9405 -24.6214 -8.94312 -20.9457 -13.5382 TIMING: 44354000 CPU: 54826.5, 0.00959829/step Wall: 54826.5, 0.00959829/step, 15.0533 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44354000 1941.4635 10369.3328 6870.6051 86.4733 -81306.0870 620.5115 0.0000 0.0000 24405.5917 -37012.1090 310.1494 -61417.7008 -36830.6168 310.6203 -295.7000 -292.7697 351164.8167 -4.7400 -5.2649 PRESSURE: 44354500 96.041 241.741 64.1924 241.741 -268.147 124.546 64.1924 124.546 -127.629 GPRESSURE: 44354500 137.878 318.493 -53.3158 204.311 -171.286 -45.0614 -94.2262 74.8478 -226.738 PRESSAVG: 44354500 22.3053 27.5951 -14.4954 27.5951 -49.4869 14.1974 -14.4954 14.1974 17.5339 GPRESSAVG: 44354500 21.6582 27.3887 -15.3056 27.3883 -48.495 15.6779 -14.3636 12.9481 15.9356 TIMING: 44354500 CPU: 54831.3, 0.00959097/step Wall: 54831.3, 0.00959097/step, 15.0405 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44354500 1866.4235 10419.4242 6841.3515 85.5452 -81393.9563 675.2495 0.0000 0.0000 24281.6894 -37224.2729 308.5749 -61505.9623 -37044.5353 309.4829 -99.9116 -86.7155 351017.5454 -3.2159 -3.6337 LDB: ============= START OF LOAD BALANCING ============== 54833.5 LDB: ============== END OF LOAD BALANCING =============== 54833.5 LDB: =============== DONE WITH MIGRATION ================ 54833.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54833.8 LDB: Largest compute 100 load 0.038676 is 11.8% of average load 0.328925 LDB: Average compute 0.012467 is 3.8% of average load 0.328925 LDB: TIME 54833.8 LOAD: AVG 0.328925 MAX 0.352345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54833.8 LOAD: AVG 0.328925 MAX 0.352345 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54833.8 LOAD: AVG 0.328925 MAX 0.348023 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54833.8 LDB: =============== DONE WITH MIGRATION ================ 54833.8 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 42.8716 97.5188 -254.815 97.5188 259.803 244.645 -254.815 244.645 337.096 GPRESSURE: 44355000 81.6824 68.5406 -276.065 -18.0398 353.222 298.649 -192.993 284.212 269.537 PRESSAVG: 44355000 -30.7533 16.6603 -10.0622 16.6603 -56.1019 12.6864 -10.0622 12.6864 1.64523 GPRESSAVG: 44355000 -30.6158 16.452 -9.49638 17.3152 -55.5704 14.2821 -10.9369 13.7302 1.14572 TIMING: 44355000 CPU: 54836.1, 0.00962638/step Wall: 54836.1, 0.00962638/step, 15.0947 hours remaining, 3951.199219 MB of memory 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 1912.8976 10449.7742 6876.9513 80.2602 -81757.2165 832.8643 0.0000 0.0000 24185.5871 -37418.8819 307.3536 -61604.4691 -37240.9860 308.8687 213.2569 234.8140 349885.6747 -28.4033 -28.3468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44355000 PRESSURE: 44355500 -130.534 -105.645 116.587 -105.645 252.653 181.028 116.587 181.028 -166.627 GPRESSURE: 44355500 -116.935 -51.6619 108.266 -57.4933 319.052 215.064 189.618 81.3576 -160.086 PRESSAVG: 44355500 -30.3726 46.7641 34.5079 46.7641 58.3897 67.8957 34.5079 67.8957 17.6312 GPRESSAVG: 44355500 -30.9391 47.2337 34.7578 46.8328 57.6768 66.6888 33.5053 68.3819 19.7884 TIMING: 44355500 CPU: 54841, 0.00982544/step Wall: 54841, 0.00982544/step, 15.4055 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44355500 1859.5830 10368.7090 6885.7001 103.6809 -81574.4719 708.7582 0.0000 0.0000 24190.7767 -37457.2640 307.4195 -61648.0407 -37280.2582 308.4530 -14.8360 14.0105 351949.2940 15.2161 15.5087 PRESSURE: 44356000 21.513 365.673 86.0509 365.673 320.606 71.1767 86.0509 71.1767 28.6297 GPRESSURE: 44356000 174.352 328.864 157.746 360.125 311.26 77.7129 -131.718 71.6196 20.6165 PRESSAVG: 44356000 26.1879 -2.10918 18.6077 -2.10918 -17.158 71.3815 18.6077 71.3815 0.937953 GPRESSAVG: 44356000 26.6804 -1.9393 18.3596 -3.55665 -18.7507 69.2687 18.5444 69.1859 1.8703 TIMING: 44356000 CPU: 54845.8, 0.00961388/step Wall: 54845.8, 0.00961388/step, 15.0724 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44356000 1888.2332 10357.2964 6886.2668 86.6475 -81459.1245 714.4292 0.0000 0.0000 24312.5083 -37213.7431 308.9665 -61526.2514 -37037.4650 308.5791 123.5829 168.7426 351475.2563 3.3226 3.2667 LDB: ============= START OF LOAD BALANCING ============== 54849 LDB: ============== END OF LOAD BALANCING =============== 54849 LDB: =============== DONE WITH MIGRATION ================ 54849 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54849.3 LDB: Largest compute 95 load 0.041502 is 12.6% of average load 0.329747 LDB: Average compute 0.012419 is 3.8% of average load 0.329747 LDB: TIME 54849.3 LOAD: AVG 0.329747 MAX 0.367617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54849.3 LOAD: AVG 0.329747 MAX 0.367617 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54849.3 LOAD: AVG 0.329747 MAX 0.348994 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54849.4 LDB: =============== DONE WITH MIGRATION ================ 54849.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44356500 -471.493 379.721 42.9846 379.721 -648.757 173.664 42.9846 173.664 -278.016 GPRESSURE: 44356500 -385.581 340.316 -6.75273 217.977 -714.613 -27.7623 -69.3922 281.088 -231.29 PRESSAVG: 44356500 3.97031 -5.60408 48.7231 -5.60408 20.2529 21.0532 48.7231 21.0532 -0.797953 GPRESSAVG: 44356500 4.7988 -5.99287 48.3405 -7.2433 19.3753 22.1162 48.5493 20.6872 -0.72709 TIMING: 44356500 CPU: 54850.6, 0.00960179/step Wall: 54850.6, 0.00960179/step, 15.0521 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44356500 1945.1604 10396.3888 6856.7755 80.0481 -81329.1417 630.9543 0.0000 0.0000 24328.7719 -37091.0426 309.1732 -61419.8145 -36900.8724 309.4586 -466.0887 -443.8278 352087.2052 7.8084 7.8157 PRESSURE: 44357000 -435.514 -23.9334 -58.6656 -23.9334 -390.387 343.429 -58.6656 343.429 -311.017 GPRESSURE: 44357000 -223.522 -88.6169 -12.1492 -6.40828 -357.514 288.32 -35.3678 224.738 -481.352 PRESSAVG: 44357000 -41.6856 -21.4041 9.68571 -21.4041 38.9434 35.8309 9.68571 35.8309 12.6662 GPRESSAVG: 44357000 -41.4512 -20.7973 9.49593 -19.6027 39.3729 36.7647 9.31864 35.1942 12.57 TIMING: 44357000 CPU: 54855.4, 0.00960942/step Wall: 54855.4, 0.00960942/step, 15.0628 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44357000 1925.6376 10413.4784 6835.0630 84.6548 -81247.5013 405.2705 0.0000 0.0000 24449.4632 -37133.9337 310.7070 -61583.3970 -36945.0296 309.8653 -378.9725 -354.1296 351239.5572 3.3080 3.4972 PRESSURE: 44357500 244.09 -158.41 245.272 -158.41 -32.8561 375.64 245.272 375.64 77.9741 GPRESSURE: 44357500 144.432 -249.031 346.518 -155.765 -17.0501 236.451 201.8 305.924 211.894 PRESSAVG: 44357500 -11.216 -21.0215 25.2831 -21.0215 -10.2254 44.4365 25.2831 44.4365 -17.738 GPRESSAVG: 44357500 -11.6751 -21.6279 24.9338 -23.7556 -10.1268 43.1552 26.505 44.6372 -17.9461 TIMING: 44357500 CPU: 54860.2, 0.00957041/step Wall: 54860.2, 0.00957041/step, 15.0003 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44357500 1906.6829 10579.8740 6865.4307 90.0445 -81246.6945 583.7762 0.0000 0.0000 24475.3239 -36745.5623 311.0356 -61220.8862 -36563.8550 309.8723 96.4026 113.0919 351159.2837 -13.0598 -13.2493 LDB: ============= START OF LOAD BALANCING ============== 54864.3 LDB: ============== END OF LOAD BALANCING =============== 54864.3 LDB: =============== DONE WITH MIGRATION ================ 54864.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54864.7 LDB: Largest compute 95 load 0.041227 is 12.5% of average load 0.330160 LDB: Average compute 0.012463 is 3.8% of average load 0.330160 LDB: TIME 54864.7 LOAD: AVG 0.33016 MAX 0.355899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54864.7 LOAD: AVG 0.33016 MAX 0.355899 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54864.7 LOAD: AVG 0.33016 MAX 0.349575 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54864.7 LDB: =============== DONE WITH MIGRATION ================ 54864.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44358000 58.1926 -134.259 187.203 -134.259 415.474 133.321 187.203 133.321 -5.71376 GPRESSURE: 44358000 238.501 -81.3607 200.18 -165.414 458.602 96.2127 123.539 124.728 -76.2481 PRESSAVG: 44358000 -15.1425 2.67294 79.614 2.67294 67.4907 32.822 79.614 32.822 0.919564 GPRESSAVG: 44358000 -13.8963 3.41897 82.2717 1.65826 68.8915 32.4364 76.7006 32.7341 -1.45379 TIMING: 44358000 CPU: 54865, 0.0096926/step Wall: 54865, 0.0096926/step, 15.1905 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44358000 1911.2436 10476.3996 6911.2626 96.9999 -81870.4994 916.5443 0.0000 0.0000 24613.3292 -36944.7202 312.7894 -61558.0494 -36769.9053 311.1236 155.9843 206.9515 349718.0918 17.7559 17.8471 PRESSURE: 44358500 -698.74 69.9128 -22.6789 69.9128 190.352 -415.54 -22.6789 -415.54 -342.263 GPRESSURE: 44358500 -350.282 207.804 -57.696 261.205 103.537 -496.167 -10.6504 -300.313 -471.673 PRESSAVG: 44358500 0.704766 26.3797 22.8593 26.3797 -6.14793 52.1137 22.8593 52.1137 -41.4098 GPRESSAVG: 44358500 1.0009 24.9 23.9924 24.9428 -7.14586 53.9837 24.0215 50.1341 -41.3766 TIMING: 44358500 CPU: 54869.9, 0.00969025/step Wall: 54869.9, 0.00969025/step, 15.1854 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44358500 1889.8558 10428.2206 6882.6948 94.2139 -81534.1789 443.8769 0.0000 0.0000 24500.7140 -37294.6030 311.3583 -61795.3170 -37107.3818 310.2654 -283.5505 -239.4726 351045.7979 -15.6177 -15.8405 PRESSURE: 44359000 -345.82 -22.389 -128.581 -22.389 -214.613 -208.854 -128.581 -208.854 -307.048 GPRESSURE: 44359000 -361.744 -26.2085 -129.977 -31.8166 -228.287 -268.917 -272.14 -241.956 -200.652 PRESSAVG: 44359000 7.08083 27.4334 9.89834 27.4334 -64.4388 46.3738 9.89834 46.3738 15.4617 GPRESSAVG: 44359000 7.22816 27.3214 8.64631 26.168 -63.9854 46.5051 11.7182 48.1585 17.0413 TIMING: 44359000 CPU: 54874.7, 0.00970519/step Wall: 54874.7, 0.00970519/step, 15.2075 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44359000 1973.1621 10451.6002 6915.2426 86.9697 -81698.9298 537.7141 0.0000 0.0000 24387.6282 -37346.6129 309.9212 -61734.2411 -37156.2689 309.2059 -289.1602 -263.5607 349411.3136 -13.9654 -13.2386 LDB: ============= START OF LOAD BALANCING ============== 54879.8 LDB: ============== END OF LOAD BALANCING =============== 54879.8 LDB: =============== DONE WITH MIGRATION ================ 54879.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54880.2 LDB: Largest compute 98 load 0.046367 is 14.0% of average load 0.330824 LDB: Average compute 0.012509 is 3.8% of average load 0.330824 LDB: TIME 54880.2 LOAD: AVG 0.330824 MAX 0.36223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54880.2 LOAD: AVG 0.330824 MAX 0.36223 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54880.2 LOAD: AVG 0.330824 MAX 0.350517 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54880.2 LDB: =============== DONE WITH MIGRATION ================ 54880.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44359500 -434.955 16.9621 524.514 16.9621 -385.892 -120.052 524.514 -120.052 -282.35 GPRESSURE: 44359500 -448.464 96.5384 612.959 41.0437 -331.771 -233.296 479.068 -105.828 -260.291 PRESSAVG: 44359500 -23.915 17.336 50.783 17.336 11.2768 84.0766 50.783 84.0766 -13.2807 GPRESSAVG: 44359500 -23.6979 19.1843 49.9128 16.6273 10.2682 85.7453 50.3678 82.0318 -12.515 TIMING: 44359500 CPU: 54879.6, 0.0097008/step Wall: 54879.6, 0.0097008/step, 15.1993 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44359500 1886.0556 10519.8473 6910.4799 92.3263 -81394.1377 378.4925 0.0000 0.0000 24276.2904 -37330.6457 308.5063 -61606.9361 -37156.3540 309.5338 -367.7323 -346.8421 351838.1629 -8.6396 -8.6483 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 386.979 236.326 124.937 236.326 322.917 206.991 124.937 206.991 -154.048 GPRESSURE: 44360000 403.179 368.183 197.663 57.0975 290.212 87.6082 143.089 192.232 -78.1585 PRESSAVG: 44360000 -44.7037 61.4274 18.3005 61.4274 72.1687 38.1945 18.3005 38.1945 8.38407 GPRESSAVG: 44360000 -44.0886 62.6675 19.7208 58.4956 72.2081 36.9234 16.3455 40.0424 6.94117 TIMING: 44360000 CPU: 54884.4, 0.00967919/step Wall: 54884.4, 0.00967919/step, 15.1641 hours remaining, 3951.199219 MB of memory 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 1862.0142 10429.2080 6861.2827 87.6308 -81602.6737 645.6698 0.0000 0.0000 24546.2552 -37170.6131 311.9370 -61716.8683 -36988.2274 309.3229 185.2826 205.0774 349250.4260 11.9497 11.6869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44360000 PRESSURE: 44360500 -568.309 56.0953 -76.5726 56.0953 -62.466 295.676 -76.5726 295.676 -191.98 GPRESSURE: 44360500 -546.249 165.047 -114.45 177.255 -48.5134 287.207 -154.714 240.655 -168.682 PRESSAVG: 44360500 -63.9848 44.9463 -17.1585 44.9463 71.2252 42.9184 -17.1585 42.9184 3.9727 GPRESSAVG: 44360500 -65.7828 45.5694 -16.7576 45.3378 73.0347 42.3129 -16.7994 40.8122 5.85321 TIMING: 44360500 CPU: 54889.3, 0.00973239/step Wall: 54889.3, 0.00973239/step, 15.2461 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44360500 1937.8804 10271.0931 6903.3732 90.8468 -81117.0413 412.9491 0.0000 0.0000 24272.0725 -37228.8262 308.4527 -61500.8987 -37052.3082 308.7259 -274.2519 -254.4815 352079.5625 3.7377 4.3684 LDB: ============= START OF LOAD BALANCING ============== 54895.4 LDB: ============== END OF LOAD BALANCING =============== 54895.4 LDB: =============== DONE WITH MIGRATION ================ 54895.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54895.8 LDB: Largest compute 2523 load 0.039745 is 12.1% of average load 0.329334 LDB: Average compute 0.012449 is 3.8% of average load 0.329334 LDB: TIME 54895.8 LOAD: AVG 0.329334 MAX 0.361613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54895.8 LOAD: AVG 0.329334 MAX 0.361613 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54895.8 LOAD: AVG 0.329334 MAX 0.347696 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54895.8 LDB: =============== DONE WITH MIGRATION ================ 54895.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44361000 -170.033 -160.437 -378.637 -160.437 57.5415 84.1672 -378.637 84.1672 -93.6249 GPRESSURE: 44361000 -28.6534 -221.205 -240.202 58.0569 8.71835 67.8676 -234.198 55.7862 -110.812 PRESSAVG: 44361000 -29.886 40.3224 -30.5362 40.3224 36.7006 26.4824 -30.5362 26.4824 27.1656 GPRESSAVG: 44361000 -29.0769 38.9754 -29.288 38.3115 37.6719 26.3136 -31.1712 28.1751 26.3881 TIMING: 44361000 CPU: 54894.2, 0.00973565/step Wall: 54894.2, 0.00973565/step, 15.2498 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44361000 1922.5342 10346.0272 6912.3429 114.3681 -81675.5469 699.0006 0.0000 0.0000 24429.2372 -37252.0366 310.4499 -61681.2738 -37078.5440 308.5095 -68.7056 -43.5822 350183.8944 11.3268 11.6611 PRESSURE: 44361500 304.949 -313.788 295.88 -313.788 529.511 170.63 295.88 170.63 427.237 GPRESSURE: 44361500 313.016 -171.206 353.165 -206.076 529.142 87.1195 275.056 342.705 528.73 PRESSAVG: 44361500 -58.9401 42.7084 -5.53513 42.7084 53.8763 42.9026 -5.53513 42.9026 19.1988 GPRESSAVG: 44361500 -58.9772 44.8001 -7.88576 40.9897 54.3484 42.2329 -5.23356 43.3317 19.8336 TIMING: 44361500 CPU: 54899, 0.00963358/step Wall: 54899, 0.00963358/step, 15.0886 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44361500 1908.3637 10316.9609 6875.5564 101.7836 -81764.5408 830.1277 0.0000 0.0000 24289.4766 -37442.2720 308.6738 -61731.7486 -37259.5946 310.1053 420.5656 456.9626 348701.2905 4.7117 5.0682 PRESSURE: 44362000 -211.283 114.034 185.932 114.034 -81.7207 -247.679 185.932 -247.679 -256.838 GPRESSURE: 44362000 -266.488 194.941 109.07 -168.314 57.9338 -25.696 137.855 -311.048 -221.911 PRESSAVG: 44362000 -19.2879 53.1148 -20.9204 53.1148 53.0673 -56.4347 -20.9204 -56.4347 -5.62659 GPRESSAVG: 44362000 -20.0384 54.6495 -22.4126 53.7865 54.6811 -57.4574 -22.2613 -56.6086 -3.97853 TIMING: 44362000 CPU: 54903.8, 0.00968051/step Wall: 54903.8, 0.00968051/step, 15.1608 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44362000 1851.5641 10404.9397 6877.2836 101.6607 -81495.2002 668.0064 0.0000 0.0000 24379.6576 -37212.0881 309.8199 -61591.7457 -37032.3165 308.6747 -183.2804 -143.4882 350769.2412 9.3843 10.2214 PRESSURE: 44362500 111.291 37.7058 71.9754 37.7058 362.413 -166.221 71.9754 -166.221 -14.0918 GPRESSURE: 44362500 98.3062 9.27113 88.4554 -45.593 397.261 -170.165 266.905 -12.8471 -0.334101 PRESSAVG: 44362500 -6.52731 17.2097 -3.28459 17.2097 0.626794 -38.8714 -3.28459 -38.8714 20.4608 GPRESSAVG: 44362500 -8.25729 15.8489 -4.85578 18.4426 1.34015 -40.1732 -3.66654 -40.5206 20.9195 TIMING: 44362500 CPU: 54908.7, 0.00968944/step Wall: 54908.7, 0.00968944/step, 15.1734 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44362500 1897.9644 10454.3910 6896.8065 86.9002 -81706.9328 749.5746 0.0000 0.0000 24172.9711 -37448.3250 307.1933 -61621.2961 -37271.8561 309.9849 153.2040 165.0777 351053.3662 4.8534 4.6674 LDB: ============= START OF LOAD BALANCING ============== 54910.9 LDB: ============== END OF LOAD BALANCING =============== 54910.9 LDB: =============== DONE WITH MIGRATION ================ 54910.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54911.2 LDB: Largest compute 100 load 0.043065 is 13.0% of average load 0.330423 LDB: Average compute 0.012492 is 3.8% of average load 0.330423 LDB: TIME 54911.2 LOAD: AVG 0.330423 MAX 0.350239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54911.2 LOAD: AVG 0.330423 MAX 0.350239 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54911.2 LOAD: AVG 0.330423 MAX 0.349981 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54911.2 LDB: =============== DONE WITH MIGRATION ================ 54911.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44363000 20.6329 -55.1768 90.8638 -55.1768 -135.374 188.578 90.8638 188.578 666.101 GPRESSURE: 44363000 138.723 60.982 61.8891 -100.791 -188.08 308.226 252.297 205.294 644.013 PRESSAVG: 44363000 -50.4908 -12.8404 59.9654 -12.8404 66.477 17.3284 59.9654 17.3284 -9.53102 GPRESSAVG: 44363000 -50.3833 -12.1093 58.9869 -14.3348 67.5046 17.4351 59.0239 19.1235 -11.2958 TIMING: 44363000 CPU: 54913.5, 0.00971833/step Wall: 54913.5, 0.00971833/step, 15.2173 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44363000 1855.7835 10425.2966 6953.2727 86.6417 -81582.7980 725.8415 0.0000 0.0000 24501.6736 -37034.2883 311.3705 -61535.9619 -36852.1596 309.7960 183.7866 198.2187 350796.5632 2.1517 1.9418 PRESSURE: 44363500 -419.738 -26.0035 26.3663 -26.0035 -76.2237 62.3683 26.3663 62.3683 34.991 GPRESSURE: 44363500 -432.523 -139.094 -46.6304 4.09727 -67.698 50.8822 125.92 -0.566163 65.9846 PRESSAVG: 44363500 -39.7839 66.3279 -24.1038 66.3279 65.1948 17.086 -24.1038 17.086 10.1334 GPRESSAVG: 44363500 -39.6438 63.6063 -25.8019 68.0256 65.0989 18.3082 -21.7625 15.7411 9.51892 TIMING: 44363500 CPU: 54918.4, 0.00966013/step Wall: 54918.4, 0.00966013/step, 15.1248 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44363500 1996.0018 10456.3005 6928.0202 91.7100 -81460.8966 630.7063 0.0000 0.0000 24428.3281 -36929.8296 310.4384 -61358.1577 -36748.7678 311.2414 -153.6569 -144.7453 350002.1984 11.8481 11.6580 PRESSURE: 44364000 -424.598 -204.167 -103.357 -204.167 -24.3606 88.7665 -103.357 88.7665 94.9182 GPRESSURE: 44364000 -473.264 -206.847 -56.4078 -99.5924 43.9388 154.66 -110.894 139.477 186.451 PRESSAVG: 44364000 -56.0266 33.1045 14.7834 33.1045 88.8882 51.7932 14.7834 51.7932 4.75837 GPRESSAVG: 44364000 -57.1966 32.5613 14.7194 33.8853 89.7008 52.4093 13.5821 52.4525 4.9958 TIMING: 44364000 CPU: 54923.2, 0.00967524/step Wall: 54923.2, 0.00967524/step, 15.1471 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44364000 1881.5964 10521.1601 6879.3387 91.3378 -81561.6778 623.6123 0.0000 0.0000 24282.4507 -37282.1818 308.5845 -61564.6325 -37107.8666 310.1911 -118.0134 -80.9580 349163.6860 12.5400 12.5000 LDB: ============= START OF LOAD BALANCING ============== 54926.3 LDB: ============== END OF LOAD BALANCING =============== 54926.3 LDB: =============== DONE WITH MIGRATION ================ 54926.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54926.7 LDB: Largest compute 2522 load 0.043051 is 13.0% of average load 0.330576 LDB: Average compute 0.012501 is 3.8% of average load 0.330576 LDB: TIME 54926.7 LOAD: AVG 0.330576 MAX 0.358042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54926.7 LOAD: AVG 0.330576 MAX 0.358042 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54926.7 LOAD: AVG 0.330576 MAX 0.350202 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54926.8 LDB: =============== DONE WITH MIGRATION ================ 54926.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44364500 142.162 -306.867 -22.8455 -306.867 6.83784 -347.172 -22.8455 -347.172 216.481 GPRESSURE: 44364500 151.435 -366.985 11.3497 -323.836 24.999 -372.503 101.035 -80.4527 241.522 PRESSAVG: 44364500 -66.8695 -32.942 6.06463 -32.942 47.4029 -34.0342 6.06463 -34.0342 24.208 GPRESSAVG: 44364500 -64.3076 -31.4995 7.59472 -34.536 47.9396 -34.982 5.11082 -32.3737 23.9102 TIMING: 44364500 CPU: 54928, 0.00969617/step Wall: 54928, 0.00969618/step, 15.1786 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44364500 1858.8362 10431.1636 6951.7194 80.0181 -81594.1495 717.3956 0.0000 0.0000 24447.5288 -37107.4879 310.6824 -61555.0166 -36930.9014 309.7505 121.8267 139.3188 350630.4134 1.5804 2.5141 WRITING COORDINATES TO DCD FILE AT STEP 44365000 WRITING COORDINATES TO RESTART FILE AT STEP 44365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44365000 -127.557 -68.424 110.061 -68.424 -543.835 -447.036 110.061 -447.036 391.081 GPRESSURE: 44365000 -246.802 -25.7698 -31.3911 -98.5166 -358.415 -306.183 83.7521 -328.746 357.165 PRESSAVG: 44365000 -77.7265 -20.2012 -78.6266 -20.2012 20.1086 -62.4571 -78.6266 -62.4571 -11.4359 GPRESSAVG: 44365000 -77.7061 -20.5766 -78.8811 -20.7349 22.3872 -62.3459 -78.9432 -62.5433 -10.9671 TIMING: 44365000 CPU: 54932.9, 0.00970551/step Wall: 54932.9, 0.00970551/step, 15.1918 hours remaining, 3951.199219 MB of memory 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 1929.1146 10428.8448 6912.9359 81.4415 -81716.0455 803.1330 0.0000 0.0000 24378.9157 -37181.6599 309.8104 -61560.5756 -37002.9429 309.9455 -93.4370 -82.6840 350728.8059 -23.0179 -22.0953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44365000 WRITING VELOCITIES TO RESTART FILE AT STEP 44365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44365500 39.6151 132.497 -106.665 132.497 -550.108 -296.802 -106.665 -296.802 -468.173 GPRESSURE: 44365500 15.8906 389.456 2.95851 209.757 -600.513 -474.976 12.7426 -93.5106 -342.432 PRESSAVG: 44365500 -54.0563 47.8653 -46.9666 47.8653 0.965542 2.92901 -46.9666 2.92901 2.30428 GPRESSAVG: 44365500 -54.6674 48.3278 -47.0846 48.3302 0.885778 4.10084 -45.9674 1.2878 1.71354 TIMING: 44365500 CPU: 54937.7, 0.00962262/step Wall: 54937.7, 0.00962262/step, 15.0607 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44365500 1928.4738 10433.4863 6932.6760 99.3728 -81518.4732 585.7943 0.0000 0.0000 24483.2564 -37055.4136 311.1364 -61538.6700 -36876.8924 310.4289 -326.2218 -309.0180 352093.0533 -16.9288 -17.3560 LDB: ============= START OF LOAD BALANCING ============== 54941.8 LDB: ============== END OF LOAD BALANCING =============== 54941.8 LDB: =============== DONE WITH MIGRATION ================ 54941.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54942.2 LDB: Largest compute 2621 load 0.039771 is 12.1% of average load 0.329307 LDB: Average compute 0.012386 is 3.8% of average load 0.329307 LDB: TIME 54942.2 LOAD: AVG 0.329307 MAX 0.350936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54942.2 LOAD: AVG 0.329307 MAX 0.350936 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54942.2 LOAD: AVG 0.329307 MAX 0.348039 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54942.2 LDB: =============== DONE WITH MIGRATION ================ 54942.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44366000 337.506 -322.345 225.38 -322.345 105.87 -26.0282 225.38 -26.0282 96.2415 GPRESSURE: 44366000 292.168 -338.399 197.579 -388.486 188.468 -140.746 334.272 -231.485 55.1283 PRESSAVG: 44366000 -9.50308 2.04219 -25.4965 2.04219 -2.83984 -21.383 -25.4965 -21.383 4.86103 GPRESSAVG: 44366000 -10.12 3.03592 -25.5234 0.445025 -3.06367 -22.8259 -27.0034 -19.4948 5.62382 TIMING: 44366000 CPU: 54942.6, 0.00976774/step Wall: 54942.6, 0.00976774/step, 15.2865 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44366000 1955.2638 10444.7071 6852.0907 92.7861 -81808.9267 931.4331 0.0000 0.0000 24470.2978 -37062.3482 310.9717 -61532.6460 -36880.4939 310.2472 179.8725 178.5880 351452.2225 -2.4940 -2.5200 PRESSURE: 44366500 272.138 -25.1657 -245.981 -25.1657 -128.618 -174.728 -245.981 -174.728 616.565 GPRESSURE: 44366500 169.931 -49.8061 -146.523 -142.776 -76.8309 -280.393 -243.024 -182.351 681.859 PRESSAVG: 44366500 -26.7829 51.4974 29.4712 51.4974 22.8787 -0.466708 29.4712 -0.466708 21.7265 GPRESSAVG: 44366500 -26.9472 51.762 28.7646 52.3418 21.4707 -1.79079 29.9806 -1.57947 21.0948 TIMING: 44366500 CPU: 54947.5, 0.00973161/step Wall: 54947.5, 0.00973161/step, 15.2286 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44366500 1922.5085 10520.7116 6911.5401 93.3448 -81479.9160 736.7092 0.0000 0.0000 24421.6761 -36873.4258 310.3538 -61295.1020 -36699.9990 311.5617 253.3616 258.3195 351353.3789 5.9407 5.2061 PRESSURE: 44367000 476.004 -106.045 153.908 -106.045 276.849 77.4042 153.908 77.4042 339.445 GPRESSURE: 44367000 488.505 31.8954 197.191 -379.494 361.786 -36.2091 135.121 125.497 310.883 PRESSAVG: 44367000 -74.789 -5.02997 28.2251 -5.02997 33.8699 -39.4917 28.2251 -39.4917 26.8173 GPRESSAVG: 44367000 -75.0633 -3.82376 26.4529 -2.75473 33.2249 -39.974 26.1489 -39.517 27.1089 TIMING: 44367000 CPU: 54952.3, 0.00968846/step Wall: 54952.3, 0.00968846/step, 15.1598 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44367000 1911.3705 10516.3238 6850.3546 90.3812 -81854.0273 814.5045 0.0000 0.0000 24261.8257 -37409.2669 308.3224 -61671.0926 -37233.0849 309.7511 364.0996 387.0583 351372.0661 -4.7006 -4.9098 LDB: ============= START OF LOAD BALANCING ============== 54957.4 LDB: ============== END OF LOAD BALANCING =============== 54957.4 LDB: =============== DONE WITH MIGRATION ================ 54957.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54957.8 LDB: Largest compute 2522 load 0.043249 is 13.1% of average load 0.329117 LDB: Average compute 0.012438 is 3.8% of average load 0.329117 LDB: TIME 54957.8 LOAD: AVG 0.329117 MAX 0.358564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54957.8 LOAD: AVG 0.329117 MAX 0.358564 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54957.8 LOAD: AVG 0.329117 MAX 0.348255 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54957.8 LDB: =============== DONE WITH MIGRATION ================ 54957.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44367500 -186.744 71.8363 98.7118 71.8363 222.707 329.868 98.7118 329.868 -32.0625 GPRESSURE: 44367500 -100.614 44.9809 16.839 -84.5506 127.536 462.598 122.46 477.793 57.2541 PRESSAVG: 44367500 -51.5559 -21.0973 10.5538 -21.0973 10.5361 5.52513 10.5538 5.52513 5.28875 GPRESSAVG: 44367500 -52.2379 -20.8384 9.89571 -21.8087 8.94002 4.83577 12.0719 6.87911 4.95765 TIMING: 44367500 CPU: 54957.2, 0.00975629/step Wall: 54957.2, 0.00975629/step, 15.2645 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44367500 1916.4158 10439.7313 6910.8403 93.7693 -81567.9593 681.4878 0.0000 0.0000 24458.3124 -37067.4025 310.8194 -61525.7149 -36889.6861 308.7047 1.2999 28.0588 351311.8467 -11.9104 -12.7801 PRESSURE: 44368000 -242.138 -172.117 117.853 -172.117 382.599 -192.074 117.853 -192.074 451.268 GPRESSURE: 44368000 -155.996 -181.49 175.499 -280.367 398.253 -51.5723 100.204 -241.428 385.882 PRESSAVG: 44368000 66.4314 -23.0262 -25.0782 -23.0262 -34.5267 56.9241 -25.0782 56.9241 -22.8325 GPRESSAVG: 44368000 66.5969 -24.3575 -24.6354 -22.9698 -33.2205 57.108 -24.8995 55.8356 -22.3373 TIMING: 44368000 CPU: 54962, 0.00970565/step Wall: 54962, 0.00970565/step, 15.1839 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44368000 1886.5123 10426.4068 6873.9385 76.9202 -81365.1659 879.8157 0.0000 0.0000 24477.0054 -36744.5671 311.0570 -61221.5725 -36576.5810 310.5930 197.2431 209.3793 351603.1315 3.0241 3.6797 PRESSURE: 44368500 47.8534 40.9717 289.638 40.9717 -193.833 -207.951 289.638 -207.951 -62.9738 GPRESSURE: 44368500 96.2347 2.41741 255.104 242.267 -187.272 -165.748 -26.9205 -165.974 -13.2222 PRESSAVG: 44368500 -2.21764 -4.66736 25.3916 -4.66736 22.3087 -2.16121 25.3916 -2.16122 -10.6943 GPRESSAVG: 44368500 0.0173735 -4.38758 24.4594 -5.02159 21.718 0.0317714 25.2772 -0.782859 -12.5372 TIMING: 44368500 CPU: 54966.9, 0.00975306/step Wall: 54966.9, 0.00975306/step, 15.2568 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44368500 1869.9590 10504.1133 6857.3892 89.0966 -81219.9301 553.5089 0.0000 0.0000 24411.2893 -36934.5739 310.2218 -61345.8632 -36765.2052 310.7308 -69.6512 -34.7530 351637.8441 3.1323 3.0661 LDB: ============= START OF LOAD BALANCING ============== 54973 LDB: ============== END OF LOAD BALANCING =============== 54973 LDB: =============== DONE WITH MIGRATION ================ 54973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54973.4 LDB: Largest compute 98 load 0.043298 is 13.2% of average load 0.329068 LDB: Average compute 0.012453 is 3.8% of average load 0.329068 LDB: TIME 54973.4 LOAD: AVG 0.329068 MAX 0.35814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54973.4 LOAD: AVG 0.329068 MAX 0.35814 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54973.4 LOAD: AVG 0.329068 MAX 0.347938 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54973.4 LDB: =============== DONE WITH MIGRATION ================ 54973.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44369000 -245.641 23.792 148.052 23.792 214.137 -267.386 148.052 -267.386 498.042 GPRESSURE: 44369000 -85.6123 -103.579 261.334 209.962 106.925 -193.712 115.243 -238.261 573.052 PRESSAVG: 44369000 29.6293 34.8183 21.6909 34.8183 15.8511 -8.98537 21.6909 -8.98537 -0.011215 GPRESSAVG: 44369000 30.2407 34.9447 22.5373 37.0824 16.9233 -10.0649 21.0621 -8.21681 1.89 TIMING: 44369000 CPU: 54971.8, 0.00975148/step Wall: 54971.8, 0.00975148/step, 15.2529 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44369000 1865.2567 10374.6470 6848.2572 88.3685 -81419.0623 713.7753 0.0000 0.0000 24285.1640 -37243.5936 308.6190 -61528.7576 -37074.6389 309.3925 155.5125 198.1213 350228.8035 15.1564 16.3513 PRESSURE: 44369500 -831.823 -176.67 -100.274 -176.67 -22.5767 -78.7213 -100.274 -78.7213 -25.2861 GPRESSURE: 44369500 -761.689 -208.913 -46.0705 -190.649 39.029 -134.967 -112.363 168.26 -51.8292 PRESSAVG: 44369500 -31.0271 37.2588 2.45663 37.2588 9.55933 67.1814 2.45663 67.1814 -3.9379 GPRESSAVG: 44369500 -29.4515 35.9081 2.82344 35.9767 10.4983 67.1482 3.81297 66.6664 -3.69247 TIMING: 44369500 CPU: 54976.7, 0.00978403/step Wall: 54976.7, 0.00978403/step, 15.3025 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44369500 1861.1916 10322.0934 6898.7987 88.3317 -81165.4948 520.4031 0.0000 0.0000 24426.9018 -37047.7743 310.4202 -61474.6762 -36866.2075 309.1250 -293.2287 -258.1629 351478.3966 -8.4685 -7.5485 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 238.162 -87.5489 -386.986 -87.5489 -117.262 65.0376 -386.986 65.0376 3.62752 GPRESSURE: 44370000 213.846 169.245 -525.125 -208.649 -268.267 25.3193 -172.776 97.8177 231.52 PRESSAVG: 44370000 -37.0848 -36.447 -36.043 -36.447 60.9054 -9.596 -36.043 -9.596 -4.78574 GPRESSAVG: 44370000 -35.8885 -36.8175 -36.475 -35.0705 60.3755 -8.23892 -37.3808 -10.1761 -3.68368 TIMING: 44370000 CPU: 54981.5, 0.00974923/step Wall: 54981.5, 0.00974923/step, 15.2467 hours remaining, 3951.199219 MB of memory 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 1866.8103 10278.0087 6919.2002 80.0997 -81358.3202 657.6063 0.0000 0.0000 24611.3605 -36945.2344 312.7644 -61556.5949 -36757.0028 309.7407 41.5094 59.0331 351842.3848 6.3450 6.9344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44370000 PRESSURE: 44370500 329.724 -258.457 14.9667 -258.457 -8.61157 -350.924 14.9667 -350.924 -54.6272 GPRESSURE: 44370500 297.244 -46.7205 -37.2223 -113.08 90.2589 -362.638 -54.9322 -383.193 -22.401 PRESSAVG: 44370500 16.6294 -7.94077 -68.6895 -7.94077 10.3807 -13.7676 -68.6895 -13.7676 -26.3198 GPRESSAVG: 44370500 15.1932 -8.2828 -69.4191 -8.74402 10.5741 -13.5111 -69.0636 -14.1755 -25.5166 TIMING: 44370500 CPU: 54986.4, 0.00973701/step Wall: 54986.4, 0.00973701/step, 15.2263 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44370500 1940.7645 10465.8693 6847.7483 90.9474 -81093.6267 525.0490 0.0000 0.0000 24541.0733 -36682.1749 311.8712 -61223.2481 -36514.8623 312.1420 88.8286 121.7008 350958.0530 0.2301 0.0836 LDB: ============= START OF LOAD BALANCING ============== 54988.6 LDB: ============== END OF LOAD BALANCING =============== 54988.6 LDB: =============== DONE WITH MIGRATION ================ 54988.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54989 LDB: Largest compute 98 load 0.041970 is 12.7% of average load 0.329532 LDB: Average compute 0.012454 is 3.8% of average load 0.329532 LDB: TIME 54989 LOAD: AVG 0.329532 MAX 0.356122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 54989 LOAD: AVG 0.329532 MAX 0.356122 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 54989 LOAD: AVG 0.329532 MAX 0.348652 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 54989 LDB: =============== DONE WITH MIGRATION ================ 54989 Info: useSync: 1 useProxySync: 0 PRESSURE: 44371000 -184.287 405.139 -431.345 405.139 351.36 -56.7185 -431.345 -56.7185 314.03 GPRESSURE: 44371000 -107.79 228.795 -392.161 408.304 270.021 -76.4102 -560.475 -4.29512 339.683 PRESSAVG: 44371000 3.22647 -40.3683 43.043 -40.3683 45.0333 -37.9468 43.043 -37.9468 -12.9722 GPRESSAVG: 44371000 3.21566 -41.5657 43.2166 -41.6275 45.2938 -38.5459 43.3506 -38.3728 -13.9285 TIMING: 44371000 CPU: 54991.3, 0.00974449/step Wall: 54991.3, 0.00974449/step, 15.2366 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44371000 1952.8872 10353.0991 6877.5208 87.1414 -81253.2207 679.0293 0.0000 0.0000 24569.2249 -36734.3180 312.2289 -61303.5430 -36554.5055 312.1321 160.3675 167.3045 350592.9477 11.7625 11.5270 PRESSURE: 44371500 154.229 -1.46767 -38.8482 -1.46767 -462.092 -116.732 -38.8482 -116.732 48.9071 GPRESSURE: 44371500 354.415 -287.304 24.6759 192.067 -495.327 -167.592 -38.6215 -197.637 -24.7968 PRESSAVG: 44371500 -49.2794 7.10051 18.9718 7.10051 66.6684 -10.0426 18.9718 -10.0426 22.9574 GPRESSAVG: 44371500 -47.4246 8.78612 17.2979 8.54764 67.3299 -11.3641 18.6065 -8.95222 22.3405 TIMING: 44371500 CPU: 54996.2, 0.00979189/step Wall: 54996.2, 0.00979189/step, 15.3093 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44371500 1887.4841 10622.4719 6880.5610 101.0272 -81458.2950 592.1889 0.0000 0.0000 24556.5838 -36817.9781 312.0683 -61374.5619 -36650.2403 311.8232 -86.3186 -55.2362 350672.0785 13.4488 14.0819 PRESSURE: 44372000 119.137 19.0556 135.821 19.0556 -397.729 163.152 135.821 163.152 -410.304 GPRESSURE: 44372000 34.191 -157.519 188.158 -81.7391 -310.65 22.3762 -45.651 85.3422 -283.397 PRESSAVG: 44372000 22.6495 -4.64144 -8.71058 -4.64144 -36.264 -9.20288 -8.71058 -9.20288 -34.8448 GPRESSAVG: 44372000 21.2704 -6.45615 -10.3043 -4.2075 -34.0021 -10.4097 -7.63588 -9.67884 -35.3415 TIMING: 44372000 CPU: 55001.1, 0.00976704/step Wall: 55001.1, 0.00976704/step, 15.2691 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44372000 2002.5856 10530.1369 6870.8667 91.8109 -80987.8387 422.1928 0.0000 0.0000 24472.5491 -36597.6968 311.0003 -61070.2459 -36415.1576 311.6082 -229.6321 -186.6190 351398.5677 -16.1531 -16.0244 LDB: ============= START OF LOAD BALANCING ============== 55004.2 LDB: ============== END OF LOAD BALANCING =============== 55004.2 LDB: =============== DONE WITH MIGRATION ================ 55004.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55004.6 LDB: Largest compute 91 load 0.040576 is 12.3% of average load 0.329221 LDB: Average compute 0.012446 is 3.8% of average load 0.329221 LDB: TIME 55004.6 LOAD: AVG 0.329221 MAX 0.359459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55004.6 LOAD: AVG 0.329221 MAX 0.359459 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55004.6 LOAD: AVG 0.329221 MAX 0.348763 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55004.6 LDB: =============== DONE WITH MIGRATION ================ 55004.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44372500 -301.179 88.9014 247.957 88.9014 -135.832 158.768 247.957 158.768 -185.62 GPRESSURE: 44372500 -269.269 22.4441 145.834 -31.108 -183.562 255.783 160.08 79.198 -125.27 PRESSAVG: 44372500 -11.7811 -52.3455 31.385 -52.3455 8.11454 -1.37356 31.385 -1.37356 5.42896 GPRESSAVG: 44372500 -11.5402 -52.3509 32.2724 -52.0712 6.31864 -0.373452 30.6487 -3.3254 5.27513 TIMING: 44372500 CPU: 55006, 0.00979842/step Wall: 55006, 0.00979842/step, 15.3168 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44372500 1917.0738 10445.6466 6865.4390 89.7304 -81385.6399 655.2765 0.0000 0.0000 24561.0767 -36851.3969 312.1254 -61412.4736 -36681.7494 312.4285 -207.5439 -192.7002 350684.2487 0.5875 0.0178 PRESSURE: 44373000 -81.6893 152.157 -148.546 152.157 121.914 -242.937 -148.546 -242.937 69.719 GPRESSURE: 44373000 96.0654 -45.3203 -269.847 221.14 -56.6223 -151.839 -209.481 -69.8122 89.0281 PRESSAVG: 44373000 27.7166 8.57125 -36.105 8.57125 -19.8792 3.80462 -36.105 3.80462 3.84291 GPRESSAVG: 44373000 25.9143 9.44558 -36.6313 6.0904 -20.9757 2.56614 -36.2751 6.05808 4.07743 TIMING: 44373000 CPU: 55010.8, 0.0097194/step Wall: 55010.8, 0.0097194/step, 15.192 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44373000 1905.0911 10521.8726 6861.4975 90.1623 -81416.7444 837.8738 0.0000 0.0000 24507.2168 -36693.0303 311.4409 -61200.2471 -36514.6889 312.1697 36.6478 42.8237 349682.8269 3.8934 3.0054 PRESSURE: 44373500 -118.951 -382.806 209.411 -382.806 -199.361 -129.113 209.411 -129.113 24.9072 GPRESSURE: 44373500 -263.024 -288.19 109.344 -290.587 -192.888 -156.959 269.129 -26.0087 251.106 PRESSAVG: 44373500 -50.5894 -51.1082 -36.4193 -51.1082 35.367 4.08138 -36.4193 4.08138 18.4831 GPRESSAVG: 44373500 -51.0561 -49.7615 -36.1517 -50.4303 35.1981 4.89597 -35.239 2.61644 18.6016 TIMING: 44373500 CPU: 55015.7, 0.00968922/step Wall: 55015.7, 0.00968922/step, 15.1434 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44373500 1941.2415 10414.5818 6844.9442 98.1420 -81323.6032 560.8772 0.0000 0.0000 24465.4077 -36998.4088 310.9096 -61463.8165 -36825.1328 311.1897 -97.8018 -68.2685 351202.4220 1.0869 0.9145 LDB: ============= START OF LOAD BALANCING ============== 55019.8 LDB: ============== END OF LOAD BALANCING =============== 55019.8 LDB: =============== DONE WITH MIGRATION ================ 55019.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55020.2 LDB: Largest compute 139 load 0.042965 is 13.0% of average load 0.329982 LDB: Average compute 0.012485 is 3.8% of average load 0.329982 LDB: TIME 55020.2 LOAD: AVG 0.329982 MAX 0.366972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55020.2 LOAD: AVG 0.329982 MAX 0.366972 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55020.2 LOAD: AVG 0.329982 MAX 0.347836 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55020.2 LDB: =============== DONE WITH MIGRATION ================ 55020.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44374000 -20.357 -32.4852 171.99 -32.4852 -39.3354 -123.107 171.99 -123.107 334.202 GPRESSURE: 44374000 33.1593 -10.5558 -54.7942 42.4218 24.9959 83.5975 23.3937 34.1793 270.694 PRESSAVG: 44374000 -32.9401 -44.3835 -19.1001 -44.3835 1.61825 11.439 -19.1001 11.439 -25.0999 GPRESSAVG: 44374000 -31.6114 -44.2889 -20.1084 -46.4211 1.95081 12.0261 -18.353 11.6292 -23.5662 TIMING: 44374000 CPU: 55020.5, 0.00971521/step Wall: 55020.5, 0.00971521/step, 15.1827 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44374000 1932.2273 10405.4363 6883.5054 96.3712 -81143.4147 456.3576 0.0000 0.0000 24408.7513 -36960.7654 310.1896 -61369.5168 -36785.6178 310.5942 91.5032 109.6164 349020.5295 -18.8072 -17.7423 PRESSURE: 44374500 254.101 8.02421 -52.5063 8.02421 9.45052 23.9477 -52.5063 23.9477 585.177 GPRESSURE: 44374500 237.503 -26.7908 90.5362 -116.8 110.382 57.4896 -152.766 -177.966 553.87 PRESSAVG: 44374500 81.109 5.35266 -9.44421 5.35266 -81.8548 -67.0577 -9.44421 -67.0577 17.9902 GPRESSAVG: 44374500 82.7315 4.83543 -10.1252 5.29948 -82.4821 -66.9973 -9.01844 -69.3605 16.7201 TIMING: 44374500 CPU: 55025.3, 0.00963729/step Wall: 55025.3, 0.00963729/step, 15.0596 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44374500 1949.5235 10581.8896 6859.3845 86.3105 -81314.4562 703.8715 0.0000 0.0000 24490.7610 -36642.7155 311.2318 -61133.4765 -36482.1206 311.6505 282.9097 300.5849 349367.8057 5.7481 5.6565 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 81.9596 46.0613 189.995 46.0613 33.1612 99.5907 189.995 99.5907 -135.231 GPRESSURE: 44375000 133.857 113.101 259.646 -14.5171 13.739 6.92686 195.792 -62.3833 -111.418 PRESSAVG: 44375000 0.241593 -56.2822 0.509739 -56.2822 -13.792 -8.57544 0.509739 -8.57544 3.86535 GPRESSAVG: 44375000 -1.50542 -56.9878 1.24426 -56.9896 -13.5486 -8.04498 0.207154 -7.71798 4.82538 TIMING: 44375000 CPU: 55030.2, 0.00966206/step Wall: 55030.2, 0.00966206/step, 15.097 hours remaining, 3951.199219 MB of memory 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 1850.3507 10376.5792 6845.4433 82.9971 -81125.1448 499.0701 0.0000 0.0000 24625.6884 -36845.0160 312.9465 -61470.7045 -36655.0827 311.0734 -6.7034 12.0594 351276.2218 -3.2284 -3.4095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44375000 LDB: ============= START OF LOAD BALANCING ============== 55035.3 LDB: ============== END OF LOAD BALANCING =============== 55035.3 LDB: =============== DONE WITH MIGRATION ================ 55035.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55035.7 LDB: Largest compute 2547 load 0.043928 is 13.3% of average load 0.329393 LDB: Average compute 0.012423 is 3.8% of average load 0.329393 LDB: TIME 55035.7 LOAD: AVG 0.329393 MAX 0.359612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55035.7 LOAD: AVG 0.329393 MAX 0.359612 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55035.7 LOAD: AVG 0.329393 MAX 0.348792 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55035.7 LDB: =============== DONE WITH MIGRATION ================ 55035.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44375500 -190.677 -119.055 -291.728 -119.055 145.283 42.2433 -291.728 42.2433 570.862 GPRESSURE: 44375500 -135.745 0.98461 -312.13 -42.1323 203.492 76.2768 -281.797 225.888 477.894 PRESSAVG: 44375500 24.8216 -20.4652 -53.6366 -20.4652 -75.1223 50.2236 -53.6366 50.2236 -32.1467 GPRESSAVG: 44375500 24.5698 -21.4098 -54.2541 -19.0489 -75.653 48.6308 -53.202 49.6009 -32.6627 TIMING: 44375500 CPU: 55035, 0.00971017/step Wall: 55035, 0.00971017/step, 15.1708 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44375500 1891.1665 10333.8540 6842.3141 90.3323 -81413.7024 686.9647 0.0000 0.0000 24219.5186 -37349.5522 307.7848 -61569.0709 -37178.7725 309.7907 175.1560 181.8802 350348.1103 -27.4825 -27.9153 PRESSURE: 44376000 -563.844 -39.1279 348.408 -39.1279 -160.099 60.806 348.408 60.806 -243.721 GPRESSURE: 44376000 -531.578 3.10754 184.313 -116.621 -260.603 259.095 327.042 50.1303 -182.056 PRESSAVG: 44376000 17.9459 -58.1028 -64.8538 -58.1028 -34.6708 -29.5575 -64.8538 -29.5575 1.81738 GPRESSAVG: 44376000 17.5322 -57.1745 -65.8101 -56.6806 -35.1648 -27.728 -63.6856 -30.3275 2.82688 TIMING: 44376000 CPU: 55039.8, 0.00959324/step Wall: 55039.8, 0.00959324/step, 14.9868 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44376000 1941.2381 10317.2014 6804.6256 85.5937 -81525.2776 795.1417 0.0000 0.0000 24444.1972 -37137.2799 310.6400 -61581.4770 -36960.6682 309.5926 -322.5548 -324.7458 351522.0874 -4.9692 -4.9352 PRESSURE: 44376500 -95.5985 79.0812 8.5923 79.0812 194.375 -35.777 8.5923 -35.777 353.885 GPRESSURE: 44376500 223.667 141.028 -131.757 116.198 167.589 -128.114 130.492 -180 207.472 PRESSAVG: 44376500 -40.4483 13.2082 -10.8786 13.2082 31.3962 -10.1262 -10.8786 -10.1262 -19.3711 GPRESSAVG: 44376500 -39.8231 15.5988 -11.0319 11.5358 31.6467 -8.33684 -11.8767 -11.2261 -19.5684 TIMING: 44376500 CPU: 55044.7, 0.00969456/step Wall: 55044.7, 0.00969456/step, 15.1437 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44376500 1903.9236 10481.1010 6874.4973 93.1607 -81547.6023 691.8183 0.0000 0.0000 24650.2039 -36852.8974 313.2580 -61503.1013 -36675.5952 310.3481 150.8872 199.5762 350110.5932 -9.4744 -9.2483 LDB: ============= START OF LOAD BALANCING ============== 55050.7 LDB: ============== END OF LOAD BALANCING =============== 55050.7 LDB: =============== DONE WITH MIGRATION ================ 55050.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55051.1 LDB: Largest compute 2522 load 0.043195 is 13.1% of average load 0.329814 LDB: Average compute 0.012449 is 3.8% of average load 0.329814 LDB: TIME 55051.1 LOAD: AVG 0.329814 MAX 0.354904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55051.1 LOAD: AVG 0.329814 MAX 0.354904 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55051.1 LOAD: AVG 0.329814 MAX 0.349266 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55051.1 LDB: =============== DONE WITH MIGRATION ================ 55051.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44377000 -368.576 186.307 68.5023 186.307 -86.3744 -16.9418 68.5023 -16.9418 -329.234 GPRESSURE: 44377000 -367.381 -11.3875 12.9475 160.589 -31.2047 131.525 166.303 34.1777 -326.8 PRESSAVG: 44377000 14.4043 -26.6269 -21.4719 -26.6269 -26.429 -12.3859 -21.4719 -12.3859 4.3807 GPRESSAVG: 44377000 14.4441 -25.5428 -20.0069 -26.8278 -24.8526 -11.6931 -21.2849 -8.83671 3.60713 TIMING: 44377000 CPU: 55049.5, 0.00966159/step Wall: 55049.5, 0.00966159/step, 15.0909 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44377000 1838.8908 10417.7014 6873.7817 86.1503 -81363.6128 679.0954 0.0000 0.0000 24256.8090 -37211.1843 308.2587 -61467.9933 -37035.5852 311.0790 -261.3948 -241.7953 350358.9497 -2.5480 -2.2671 PRESSURE: 44377500 138.714 -178.535 29.0014 -178.535 -340.839 -19.2428 29.0014 -19.2428 -6.20172 GPRESSURE: 44377500 1.18475 -270.903 84.9537 -62.0863 -281.672 -40.7256 13.3126 118.254 85.7036 PRESSAVG: 44377500 50.431 -67.1661 18.4057 -67.1661 -50.661 29.3218 18.4057 29.3218 10.4424 GPRESSAVG: 44377500 50.6605 -65.4272 17.5957 -68.4558 -51.4807 28.2369 18.3466 27.7736 11.7675 TIMING: 44377500 CPU: 55054.3, 0.00963771/step Wall: 55054.3, 0.00963771/step, 15.0522 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44377500 1858.3317 10342.6034 6881.0128 85.1143 -81308.9697 645.3592 0.0000 0.0000 24662.1051 -36834.4432 313.4092 -61496.5483 -36651.7165 310.0222 -69.4423 -64.9278 350514.6820 3.4041 3.6491 PRESSURE: 44378000 42.4595 -347.505 65.0969 -347.505 4.0926 -234.932 65.0969 -234.932 -82.6452 GPRESSURE: 44378000 87.0873 -243.008 168.38 -235.688 -57.1497 -337.313 -88.7303 -146.396 -37.2974 PRESSAVG: 44378000 26.1364 -59.6555 20.1627 -59.6555 -4.99119 -67.3916 20.1627 -67.3916 -2.22747 GPRESSAVG: 44378000 27.3643 -60.1896 19.9451 -59.1916 -5.43434 -66.7625 19.1312 -67.1883 -1.77252 TIMING: 44378000 CPU: 55059.2, 0.00969997/step Wall: 55059.2, 0.00969997/step, 15.1481 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44378000 1868.6824 10377.0566 6859.8519 87.2090 -81192.2417 534.7431 0.0000 0.0000 24605.6796 -36859.0190 312.6922 -61464.6987 -36675.2819 311.2827 -12.0311 -2.4533 350497.8136 6.3059 6.7191 PRESSURE: 44378500 52.2397 25.7211 158.913 25.7211 -331.975 -91.7963 158.913 -91.7963 437.918 GPRESSURE: 44378500 89.2035 -39.7161 163.456 -138.848 -416.713 36.4295 451.5 -186.74 549.905 PRESSAVG: 44378500 13.3695 -56.7025 47.1226 -56.7025 -66.3202 -9.13001 47.1226 -9.13001 -25.0888 GPRESSAVG: 44378500 13.6112 -57.2936 47.4208 -58.0205 -67.2461 -6.95908 47.6277 -10.5496 -25.5377 TIMING: 44378500 CPU: 55064, 0.00967892/step Wall: 55064, 0.00967892/step, 15.1139 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44378500 1971.0277 10335.7184 6842.9108 92.1600 -81271.6406 632.6460 0.0000 0.0000 24404.7722 -36992.4054 310.1390 -61397.1776 -36809.3375 310.8138 52.7276 74.1319 351735.9291 -26.0132 -26.3909 LDB: ============= START OF LOAD BALANCING ============== 55066.2 LDB: ============== END OF LOAD BALANCING =============== 55066.2 LDB: =============== DONE WITH MIGRATION ================ 55066.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55066.6 LDB: Largest compute 2601 load 0.042335 is 12.9% of average load 0.329092 LDB: Average compute 0.012432 is 3.8% of average load 0.329092 LDB: TIME 55066.6 LOAD: AVG 0.329092 MAX 0.359821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55066.6 LOAD: AVG 0.329092 MAX 0.359821 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55066.6 LOAD: AVG 0.329092 MAX 0.347892 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55066.6 LDB: =============== DONE WITH MIGRATION ================ 55066.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44379000 561.271 -10.0115 270.457 -10.0115 -119.727 41.1526 270.457 41.1526 -513.119 GPRESSURE: 44379000 508.368 -159.629 201.066 -35.5293 -42.7457 -16.847 113.204 148.539 -471.425 PRESSAVG: 44379000 43.841 -14.2503 32.5405 -14.2503 -93.0419 -15.2408 32.5405 -15.2408 -24.8761 GPRESSAVG: 44379000 44.3541 -15.1028 31.1066 -13.1147 -95.0543 -15.2854 33.9753 -18.2046 -24.4787 TIMING: 44379000 CPU: 55068.9, 0.00968581/step Wall: 55068.9, 0.00968581/step, 15.1233 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44379000 1931.5115 10413.5814 6795.6686 100.3899 -81181.6183 630.6707 0.0000 0.0000 24465.6283 -36844.1678 310.9124 -61309.7961 -36668.3461 310.4597 -23.8584 -1.9341 351324.7642 -24.6923 -25.0596 PRESSURE: 44379500 -7.86568 49.0006 -6.27852 49.0006 -12.9474 146.905 -6.27852 146.905 -170.214 GPRESSURE: 44379500 1.08909 9.85389 190.264 -304.811 101.52 -44.6041 128.44 52.531 -182.485 PRESSAVG: 44379500 20.1536 -20.025 -3.08317 -20.025 -67.0761 4.27016 -3.08317 4.27016 1.11075 GPRESSAVG: 44379500 20.8701 -19.9195 -1.87582 -22.5769 -64.4911 4.92869 -1.79425 2.93647 0.421284 TIMING: 44379500 CPU: 55073.7, 0.00963217/step Wall: 55073.7, 0.00963217/step, 15.0382 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44379500 1960.5545 10382.0419 6906.8503 88.5914 -81318.0950 612.9216 0.0000 0.0000 24447.5881 -36919.5473 310.6831 -61367.1354 -36741.4826 311.4934 -63.6756 -26.6255 350614.1111 -15.2706 -14.3999 WRITING COORDINATES TO DCD FILE AT STEP 44380000 WRITING COORDINATES TO RESTART FILE AT STEP 44380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44380000 619.049 -11.0636 238.102 -11.0636 876.893 -401.289 238.102 -401.289 439.425 GPRESSURE: 44380000 725.62 -249.524 159.361 -51.6855 892.375 -387.762 243.439 -323.409 345.786 PRESSAVG: 44380000 53.139 -75.4724 -34.9489 -75.4724 -36.0942 -26.5251 -34.9489 -26.5251 4.30343 GPRESSAVG: 44380000 52.9631 -75.9138 -34.7563 -74.1126 -36.1004 -24.8489 -34.3272 -27.3805 6.56677 TIMING: 44380000 CPU: 55078.6, 0.00983179/step Wall: 55078.6, 0.00983179/step, 15.3485 hours remaining, 3951.199219 MB of memory 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 1915.7025 10429.8198 6843.7346 89.4593 -81408.6882 695.2955 0.0000 0.0000 24406.4109 -37028.2656 310.1598 -61434.6765 -36849.0587 311.4842 645.1222 654.5935 350073.9425 7.1161 7.8098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44380000 LDB: ============= START OF LOAD BALANCING ============== 55081.8 LDB: ============== END OF LOAD BALANCING =============== 55081.8 LDB: =============== DONE WITH MIGRATION ================ 55081.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55082.1 LDB: Largest compute 2522 load 0.043810 is 13.3% of average load 0.330395 LDB: Average compute 0.012502 is 3.8% of average load 0.330395 LDB: TIME 55082.1 LOAD: AVG 0.330395 MAX 0.354078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55082.2 LOAD: AVG 0.330395 MAX 0.354078 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55082.2 LOAD: AVG 0.330395 MAX 0.349485 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55082.2 LDB: =============== DONE WITH MIGRATION ================ 55082.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44380500 -175.119 10.3283 25.1276 10.3283 -132.586 -285.074 25.1276 -285.074 -312.517 GPRESSURE: 44380500 -99.9425 -149.195 73.4367 99.0617 -247.586 -131.697 158.294 -290.965 -194.717 PRESSAVG: 44380500 -33.299 -63.1331 -5.27211 -63.1331 48.1726 -33.5832 -5.27211 -33.5832 14.9033 GPRESSAVG: 44380500 -31.5409 -63.6566 -5.13868 -62.7468 46.3712 -34.6394 -7.48269 -32.4401 14.3428 TIMING: 44380500 CPU: 55083.5, 0.00976039/step Wall: 55083.5, 0.00976039/step, 15.2357 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44380500 1992.0128 10390.2128 6814.2161 90.4525 -81181.6662 393.1397 0.0000 0.0000 24318.9402 -37182.6921 309.0483 -61501.6322 -37011.2026 309.5449 -206.7406 -180.7485 350050.7371 9.9256 9.7243 PRESSURE: 44381000 238.541 -300.915 -76.4543 -300.915 68.8792 -199.122 -76.4543 -199.122 612.373 GPRESSURE: 44381000 213.628 -96.4909 41.7552 -154.458 131.98 -133.89 -36.2142 -232.694 662.335 PRESSAVG: 44381000 -13.1418 -4.88723 29.6685 -4.88723 39.8175 -34.8985 29.6685 -34.8985 23.9974 GPRESSAVG: 44381000 -14.6589 -3.28722 30.4756 -4.51628 40.5492 -35.8784 30.4009 -35.65 23.5943 TIMING: 44381000 CPU: 55088.3, 0.00973011/step Wall: 55088.3, 0.00973011/step, 15.1871 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44381000 1903.5072 10365.1551 6862.6604 88.9101 -81286.3272 551.7136 0.0000 0.0000 24435.2929 -37079.0880 310.5269 -61514.3809 -36900.3073 309.3795 306.5976 335.9807 348735.7430 16.8910 16.4949 PRESSURE: 44381500 -148.265 -122.809 135.553 -122.809 -155.604 67.2152 135.553 67.2152 434.876 GPRESSURE: 44381500 -23.2533 -192.925 -44.1948 -150.979 -85.6976 149.613 86.0578 93.8659 372.154 PRESSAVG: 44381500 -15.2756 7.56902 41.2387 7.56902 -68.2145 8.06469 41.2387 8.06469 12.503 GPRESSAVG: 44381500 -14.9487 9.55978 42.5154 3.59894 -68.4255 10.0131 41.5726 8.03649 12.818 TIMING: 44381500 CPU: 55093.2, 0.00968323/step Wall: 55093.2, 0.00968323/step, 15.1126 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44381500 1852.5926 10298.7375 6854.3166 82.3902 -81233.0065 569.2099 0.0000 0.0000 24347.1979 -37228.5619 309.4074 -61575.7598 -37052.0632 309.7700 43.6689 87.7344 350740.1000 -23.6624 -23.5187 LDB: ============= START OF LOAD BALANCING ============== 55097.3 LDB: ============== END OF LOAD BALANCING =============== 55097.3 LDB: =============== DONE WITH MIGRATION ================ 55097.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55097.7 LDB: Largest compute 98 load 0.044687 is 13.6% of average load 0.329110 LDB: Average compute 0.012460 is 3.8% of average load 0.329110 LDB: TIME 55097.7 LOAD: AVG 0.32911 MAX 0.35568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55097.7 LOAD: AVG 0.32911 MAX 0.35568 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55097.7 LOAD: AVG 0.32911 MAX 0.347797 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55097.7 LDB: =============== DONE WITH MIGRATION ================ 55097.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44382000 240.188 -84.6823 93.8895 -84.6823 -472.249 130.596 93.8895 130.596 -189.429 GPRESSURE: 44382000 91.0819 -22.2761 106.194 143.636 -341.296 84.5477 3.96745 101.111 -84.572 PRESSAVG: 44382000 15.0518 -118.53 38.8928 -118.53 -46.766 11.2285 38.8928 11.2285 -14.2339 GPRESSAVG: 44382000 13.6606 -122.099 40.2487 -115.426 -46.0984 10.1944 38.3881 10.1695 -13.5974 TIMING: 44382000 CPU: 55098, 0.00966254/step Wall: 55098, 0.00966254/step, 15.0789 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44382000 1941.6453 10426.8546 6888.9023 91.8680 -81251.0290 657.1124 0.0000 0.0000 24354.9331 -36889.7135 309.5057 -61244.6465 -36712.0710 310.4309 -140.4966 -111.5953 350310.3939 -15.3160 -15.3451 PRESSURE: 44382500 -400.956 152.276 204.236 152.276 209.302 465.029 204.236 465.029 457.314 GPRESSURE: 44382500 -389.451 182.373 278.484 -38.7278 231.288 519.444 183.745 386.809 550.646 PRESSAVG: 44382500 -81.0586 -80.2322 -18.3436 -80.2322 110.699 -4.82713 -18.3436 -4.82713 -9.46793 GPRESSAVG: 44382500 -82.1627 -78.8165 -18.5365 -80.1015 109.832 -4.6874 -15.81 -5.0372 -8.92615 TIMING: 44382500 CPU: 55102.9, 0.00971433/step Wall: 55102.9, 0.00971433/step, 15.1584 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44382500 1881.6985 10512.7409 6917.7636 85.5580 -81429.5134 656.4222 0.0000 0.0000 24435.7581 -36939.5721 310.5328 -61375.3302 -36759.1928 310.0985 88.5531 130.8275 350511.2461 6.7242 6.2478 PRESSURE: 44383000 -461.902 -130.392 250.217 -130.392 -187.516 387.178 250.217 387.178 -131.732 GPRESSURE: 44383000 -373.941 -402.366 211.329 -313.925 -205.438 404.434 304.052 326.808 -122.449 PRESSAVG: 44383000 -23.3689 -25.5925 -14.4723 -25.5925 -9.05429 46.0648 -14.4723 46.0648 16.8361 GPRESSAVG: 44383000 -22.4975 -26.9192 -13.7254 -28.4793 -10.4791 47.378 -14.9553 45.9151 15.8198 TIMING: 44383000 CPU: 55107.7, 0.00963923/step Wall: 55107.7, 0.00963923/step, 15.0399 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44383000 1944.9271 10426.3460 6854.8772 91.1281 -81118.7082 523.9235 0.0000 0.0000 24361.8817 -36915.6245 309.5940 -61277.5063 -36739.6799 310.4245 -260.3837 -233.9423 350375.3312 -5.1957 -5.7189 LDB: ============= START OF LOAD BALANCING ============== 55112.8 LDB: ============== END OF LOAD BALANCING =============== 55112.8 LDB: =============== DONE WITH MIGRATION ================ 55112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55113.2 LDB: Largest compute 2547 load 0.045866 is 13.9% of average load 0.330494 LDB: Average compute 0.012495 is 3.8% of average load 0.330494 LDB: TIME 55113.2 LOAD: AVG 0.330494 MAX 0.356086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55113.2 LOAD: AVG 0.330494 MAX 0.356086 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55113.2 LOAD: AVG 0.330494 MAX 0.349655 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55113.2 LDB: =============== DONE WITH MIGRATION ================ 55113.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44383500 278.168 -351.35 14.3246 -351.35 137.624 -224.224 14.3246 -224.224 460.476 GPRESSURE: 44383500 392.27 -541.513 78.0121 -317.085 272.014 -211.647 61.7484 -159.693 321.541 PRESSAVG: 44383500 -18.8055 -51.2961 46.3852 -51.2961 0.263021 51.1155 46.3852 51.1155 -0.739653 GPRESSAVG: 44383500 -18.0696 -52.2991 45.2982 -50.9488 0.635169 52.7455 44.0234 51.2628 0.0752913 TIMING: 44383500 CPU: 55112.5, 0.00968303/step Wall: 55112.5, 0.00968302/step, 15.1069 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44383500 1952.6234 10454.0081 6932.0099 90.2660 -81389.3628 671.8592 0.0000 0.0000 24340.8595 -36947.7367 309.3268 -61288.5961 -36765.3964 310.0488 292.0896 328.6081 349990.2877 -6.4274 -5.7864 PRESSURE: 44384000 -579.748 37.6968 -238.557 37.6968 -325.594 -131.4 -238.557 -131.4 -115.675 GPRESSURE: 44384000 -345.431 -20.3023 -307.378 188.116 -334.716 -43.8226 -109.317 144.979 -214.955 PRESSAVG: 44384000 -39.5234 -40.2105 68.8168 -40.2105 95.5778 24.4358 68.8168 24.4358 -13.0386 GPRESSAVG: 44384000 -39.4637 -42.4613 70.0013 -40.197 94.6921 23.2118 68.2586 24.9686 -12.9225 TIMING: 44384000 CPU: 55117.4, 0.00965836/step Wall: 55117.4, 0.00965836/step, 15.067 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44384000 1922.9070 10450.7310 6894.1789 92.3884 -81186.9851 579.3893 0.0000 0.0000 24490.4725 -36756.9181 311.2281 -61247.3906 -36575.5577 311.5080 -340.3390 -298.3673 351668.0765 14.3386 14.1020 PRESSURE: 44384500 -265.339 -297.565 227.855 -297.565 -172.523 -31.4516 227.855 -31.4516 26.5863 GPRESSURE: 44384500 -152.108 -256.205 97.9566 -401.097 -268.564 -103.943 143.351 -2.41885 75.8253 PRESSAVG: 44384500 -6.67712 -6.32249 88.8721 -6.32249 20.4535 -18.1438 88.8721 -18.1438 -1.98742 GPRESSAVG: 44384500 -7.166 -4.60713 90.5588 -6.21471 18.5653 -18.5756 88.3544 -19.4378 -2.85241 TIMING: 44384500 CPU: 55122.2, 0.00961797/step Wall: 55122.2, 0.00961797/step, 15.0027 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44384500 1914.0934 10473.2034 6872.5289 93.9689 -81471.5584 604.8539 0.0000 0.0000 24530.0926 -36982.8172 311.7316 -61512.9098 -36809.4443 311.9184 -137.0918 -114.9489 349069.2110 3.9297 2.8489 LDB: ============= START OF LOAD BALANCING ============== 55128.2 LDB: ============== END OF LOAD BALANCING =============== 55128.2 LDB: =============== DONE WITH MIGRATION ================ 55128.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55128.6 LDB: Largest compute 2636 load 0.040527 is 12.2% of average load 0.331726 LDB: Average compute 0.012505 is 3.8% of average load 0.331726 LDB: TIME 55128.6 LOAD: AVG 0.331726 MAX 0.353435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55128.6 LOAD: AVG 0.331726 MAX 0.353435 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55128.6 LOAD: AVG 0.331726 MAX 0.351418 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55128.6 LDB: =============== DONE WITH MIGRATION ================ 55128.6 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 736.003 190.728 64.6297 190.728 -78.6526 -426.519 64.6297 -426.519 -151.677 GPRESSURE: 44385000 729.542 201.615 -95.2002 103.326 -88.9517 -274.27 -62.985 -120.482 -88.2418 PRESSAVG: 44385000 23.3089 -127.761 10.89 -127.761 28.6665 46.4511 10.89 46.4511 -12.4556 GPRESSAVG: 44385000 23.7684 -128.16 8.51555 -127.868 29.0042 45.8595 11.0022 45.6659 -12.0544 TIMING: 44385000 CPU: 55127, 0.00971215/step Wall: 55127, 0.00971215/step, 15.1483 hours remaining, 3951.199219 MB of memory 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 1924.2658 10455.0795 6963.6254 99.9895 -81390.9813 560.6896 0.0000 0.0000 24369.4004 -37017.9312 309.6895 -61387.3315 -36841.7795 311.1154 168.5576 184.1160 349643.6181 13.1733 13.5727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44385000 PRESSURE: 44385500 400.508 126.134 -186.323 126.134 28.6591 108.528 -186.323 108.528 570.732 GPRESSURE: 44385500 463.622 16.7928 -172.055 -110.277 -26.0465 169.326 -215.343 148.601 576.957 PRESSAVG: 44385500 46.6591 -57.513 -11.1714 -57.513 -41.5392 40.1727 -11.1714 40.1727 42.6865 GPRESSAVG: 44385500 46.7208 -56.6885 -10.8472 -58.9883 -39.8562 40.2944 -9.95276 40.5252 43.7679 TIMING: 44385500 CPU: 55131.9, 0.00968046/step Wall: 55131.9, 0.00968046/step, 15.0975 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44385500 1942.7542 10315.7208 6943.5339 94.3249 -81700.7905 768.5594 0.0000 0.0000 24391.6045 -37244.2929 309.9717 -61635.8974 -37055.1854 309.5561 333.2997 338.1773 348541.4678 15.9354 16.8775 PRESSURE: 44386000 111.25 -120.648 -14.181 -120.648 207.338 -16.2082 -14.181 -16.2082 239.387 GPRESSURE: 44386000 162.527 -180.636 92.9517 -162.804 188.619 -49.4833 -96.7085 152.378 326.33 PRESSAVG: 44386000 -18.9495 -41.162 -42.4376 -41.162 17.7769 103.009 -42.4376 103.009 -7.1881 GPRESSAVG: 44386000 -18.4864 -40.2034 -41.8174 -40.3658 18.1484 102.489 -44.1756 104.119 -6.87613 TIMING: 44386000 CPU: 55136.7, 0.0096771/step Wall: 55136.7, 0.0096771/step, 15.0909 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44386000 1857.6617 10476.2830 6876.8121 86.9519 -81723.5534 710.5308 0.0000 0.0000 24432.5126 -37282.8013 310.4916 -61715.3139 -37110.1101 309.8531 185.9918 225.8252 349935.7933 -2.7869 -2.4047 PRESSURE: 44386500 -44.3166 -363.48 247.361 -363.48 332.497 -551.243 247.361 -551.243 -98.0138 GPRESSURE: 44386500 -31.8289 -306.208 348.444 -266.617 390.216 -404.846 161.355 -596.111 -92.0735 PRESSAVG: 44386500 12.7796 -28.9703 -12.7314 -28.9703 -7.50156 20.6679 -12.7314 20.6679 -5.91786 GPRESSAVG: 44386500 11.6958 -29.8554 -15.9622 -30.6944 -7.25945 19.7465 -12.5406 19.3613 -5.9647 TIMING: 44386500 CPU: 55141.6, 0.00971384/step Wall: 55141.6, 0.00971384/step, 15.1468 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44386500 1827.0906 10377.6137 6920.5522 89.3555 -81479.1327 685.2856 0.0000 0.0000 24427.6716 -37151.5635 310.4300 -61579.2351 -36968.2717 309.2731 63.3890 88.7712 351355.5074 -0.2133 -0.5095 LDB: ============= START OF LOAD BALANCING ============== 55143.7 LDB: ============== END OF LOAD BALANCING =============== 55143.7 LDB: =============== DONE WITH MIGRATION ================ 55143.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55144.1 LDB: Largest compute 2601 load 0.041524 is 12.6% of average load 0.330755 LDB: Average compute 0.012461 is 3.8% of average load 0.330755 LDB: TIME 55144.1 LOAD: AVG 0.330755 MAX 0.35458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55144.1 LOAD: AVG 0.330755 MAX 0.35458 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55144.1 LOAD: AVG 0.330755 MAX 0.349984 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55144.1 LDB: =============== DONE WITH MIGRATION ================ 55144.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44387000 -407.931 112.104 -18.2223 112.104 -945.628 158.55 -18.2223 158.55 -1023.09 GPRESSURE: 44387000 -377.242 212.195 -13.2993 145.648 -923.128 253.046 13.8124 -14.4689 -1004.6 PRESSAVG: 44387000 -1.61024 5.04723 -33.8429 5.04723 -27.4151 36.48 -33.8429 36.48 -20.5351 GPRESSAVG: 44387000 -1.36512 5.55946 -32.4958 3.35093 -27.7904 35.7608 -34.8804 36.3813 -21.0163 TIMING: 44387000 CPU: 55146.4, 0.00974247/step Wall: 55146.4, 0.00974247/step, 15.1901 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44387000 1916.1109 10381.9264 6895.8487 87.4221 -81308.7631 521.6525 0.0000 0.0000 24470.8930 -37034.9096 310.9793 -61505.8026 -36842.5596 309.9998 -792.2164 -768.3222 351183.4245 -16.5202 -16.7239 PRESSURE: 44387500 -122.444 28.7626 355.857 28.7626 -595.224 149.18 355.857 149.18 -212.321 GPRESSURE: 44387500 -22.5119 51.8399 365.146 54.1817 -638.286 67.2382 474.378 35.7442 -214.652 PRESSAVG: 44387500 23.676 -13.0906 16.0266 -13.0906 -33.1116 46.8596 16.0266 46.8596 -13.5563 GPRESSAVG: 44387500 22.1873 -13.4678 15.2065 -14.7052 -32.1284 47.8709 17.1681 48.861 -13.8028 TIMING: 44387500 CPU: 55151.3, 0.0096703/step Wall: 55151.3, 0.0096703/step, 15.0763 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44387500 1890.4282 10460.2483 6899.6682 89.3132 -81428.4559 590.1018 0.0000 0.0000 24336.6676 -37162.0286 309.2735 -61498.6962 -36988.9075 309.9947 -309.9960 -291.8167 350171.0117 -7.6640 -7.9147 PRESSURE: 44388000 -148.61 -269.631 -38.2521 -269.631 -320.817 83.791 -38.2521 83.791 -61.6182 GPRESSURE: 44388000 -63.3667 -232.119 103.398 -126.566 -242.158 -159.373 -140.646 118.274 -118.467 PRESSAVG: 44388000 1.72238 -51.03 -9.77483 -51.03 -66.7856 -7.86777 -9.77483 -7.86777 18.4946 GPRESSAVG: 44388000 3.44206 -51.693 -9.49185 -50.1522 -65.9253 -7.30559 -9.71267 -8.29919 18.757 TIMING: 44388000 CPU: 55156.1, 0.00964733/step Wall: 55156.1, 0.00964733/step, 15.0391 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44388000 1929.0834 10524.4536 6928.4301 75.2438 -81646.4071 802.0637 0.0000 0.0000 24253.3415 -37133.7910 308.2146 -61387.1324 -36960.1058 309.5153 -177.0149 -141.3307 351016.5453 -15.5229 -14.5754 LDB: ============= START OF LOAD BALANCING ============== 55159.2 LDB: ============== END OF LOAD BALANCING =============== 55159.2 LDB: =============== DONE WITH MIGRATION ================ 55159.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55159.6 LDB: Largest compute 2629 load 0.041546 is 12.6% of average load 0.328479 LDB: Average compute 0.012452 is 3.8% of average load 0.328479 LDB: TIME 55159.6 LOAD: AVG 0.328479 MAX 0.352115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55159.6 LOAD: AVG 0.328479 MAX 0.352115 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55159.6 LOAD: AVG 0.328479 MAX 0.347746 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55159.6 LDB: =============== DONE WITH MIGRATION ================ 55159.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44388500 -95.1823 350.85 -157.722 350.85 162.849 -95.9189 -157.722 -95.9189 19.55 GPRESSURE: 44388500 138.865 553.931 -127.013 167.826 29.6433 -183.192 -100.524 -44.3944 -14.1493 PRESSAVG: 44388500 52.6171 -27.6195 -21.3995 -27.6195 -23.7901 28.6803 -21.3995 28.6803 9.87092 GPRESSAVG: 44388500 50.5516 -29.0361 -21.1037 -26.6564 -25.3017 28.4615 -21.7438 30.446 9.99231 TIMING: 44388500 CPU: 55160.9, 0.00970475/step Wall: 55160.9, 0.00970475/step, 15.1273 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44388500 1876.3750 10333.7255 6860.7056 104.2034 -81482.5092 531.8526 0.0000 0.0000 24429.2673 -37346.3799 310.4503 -61775.6472 -37165.0136 309.0204 29.0723 51.4530 350785.8116 12.8993 11.7474 PRESSURE: 44389000 371.768 282.801 10.0537 282.801 481.835 250.149 10.0537 250.149 622.467 GPRESSURE: 44389000 370.313 271.209 -30.6072 356.246 607.15 271.802 -49.4469 215.484 596.954 PRESSAVG: 44389000 23.7076 -44.382 10.1138 -44.382 -11.4583 -18.993 10.1138 -18.993 2.71978 GPRESSAVG: 44389000 21.6642 -43.4115 9.9666 -44.6042 -9.62781 -19.3833 10.1483 -21.6352 1.78502 TIMING: 44389000 CPU: 55165.8, 0.00967756/step Wall: 55165.8, 0.00967756/step, 15.0835 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44389000 1870.2534 10370.1471 6867.9727 91.3397 -81573.5474 790.6543 0.0000 0.0000 24432.5587 -37150.6216 310.4921 -61583.1803 -36967.7756 309.7956 492.0232 524.8059 350362.9383 4.9897 4.6071 PRESSURE: 44389500 -3.78931 -110.721 -171.99 -110.721 46.0138 228.61 -171.99 228.61 -305.288 GPRESSURE: 44389500 105.507 -19.0086 -125.506 67.6634 64.2714 113.734 18.8489 186.79 -370.13 PRESSAVG: 44389500 2.66016 42.2118 2.02617 42.2118 14.6085 10.2421 2.02617 10.2421 14.8786 GPRESSAVG: 44389500 4.06114 40.7759 3.96612 44.4542 14.2392 8.31193 1.41923 10.617 16.0305 TIMING: 44389500 CPU: 55170.6, 0.00970543/step Wall: 55170.6, 0.00970543/step, 15.1256 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44389500 1895.0342 10358.5186 6915.7227 80.7738 -81550.9246 693.9282 0.0000 0.0000 24584.0133 -37022.9339 312.4168 -61606.9471 -36839.7246 310.1254 -87.6878 -66.7837 350292.6437 10.7157 11.4436 LDB: ============= START OF LOAD BALANCING ============== 55174.7 LDB: ============== END OF LOAD BALANCING =============== 55174.7 LDB: =============== DONE WITH MIGRATION ================ 55174.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55175.1 LDB: Largest compute 98 load 0.040153 is 12.1% of average load 0.330587 LDB: Average compute 0.012479 is 3.8% of average load 0.330587 LDB: TIME 55175.1 LOAD: AVG 0.330587 MAX 0.352822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55175.1 LOAD: AVG 0.330587 MAX 0.352822 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55175.1 LOAD: AVG 0.330587 MAX 0.349963 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55175.1 LDB: =============== DONE WITH MIGRATION ================ 55175.1 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 PRESSURE: 44390000 312.564 -399.552 262.7 -399.552 -593.613 -79.6671 262.7 -79.6671 39.2485 GPRESSURE: 44390000 304.608 -357.192 158.122 -452.771 -521.54 67.4616 174.648 -85.626 65.302 PRESSAVG: 44390000 53.8682 32.5842 -22.0412 32.5842 -75.5156 16.4465 -22.0412 16.4465 -9.96237 GPRESSAVG: 44390000 54.5113 33.0654 -22.4355 32.0119 -74.7122 18.8424 -24.7349 17.0514 -12.285 TIMING: 44390000 CPU: 55175.5, 0.00968618/step Wall: 55175.5, 0.00968618/step, 15.0943 hours remaining, 3951.199219 MB of memory 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 1893.6609 10371.0546 6871.8667 91.9462 -81464.2070 770.0897 0.0000 0.0000 24576.6612 -36888.9278 312.3234 -61465.5890 -36704.9100 310.6563 -80.5999 -50.5434 351283.2829 -10.5366 -10.8286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44390000 WRITING VELOCITIES TO RESTART FILE AT STEP 44390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44390500 140.865 -17.5114 108.442 -17.5114 -622.791 -197.83 108.442 -197.83 -309.107 GPRESSURE: 44390500 143.693 -24.2235 -51.539 99.4368 -636.12 94.1107 242.895 -201.701 -223.546 PRESSAVG: 44390500 60.9346 -3.3983 -24.3142 -3.3983 -45.7766 6.86005 -24.3142 6.86005 5.76987 GPRESSAVG: 44390500 60.4108 -4.39037 -24.2374 -1.34715 -45.8067 6.04749 -24.8944 7.36058 7.43898 TIMING: 44390500 CPU: 55180.3, 0.00972665/step Wall: 55180.3, 0.00972665/step, 15.156 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44390500 1917.1310 10505.5008 6910.6992 93.4432 -81556.5063 756.9967 0.0000 0.0000 24497.8552 -36874.8802 311.3219 -61372.7354 -36687.6550 310.6827 -263.6777 -238.6577 351589.9129 6.9760 7.3477 PRESSURE: 44391000 -141.446 178.916 79.1432 178.916 43.5747 -77.1109 79.1432 -77.1109 -734.326 GPRESSURE: 44391000 -21.9711 281.67 107.208 328.695 18.5278 -124.287 103.1 86.7515 -743.259 PRESSAVG: 44391000 12.0544 -3.28427 -61.6541 -3.28427 5.75716 47.952 -61.6541 47.952 41.2244 GPRESSAVG: 44391000 13.031 -3.74995 -62.3731 -3.84562 7.53009 46.7626 -63.4321 48.0349 40.8291 TIMING: 44391000 CPU: 55185.2, 0.00974383/step Wall: 55185.2, 0.00974383/step, 15.1814 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44391000 1934.1080 10451.5072 6894.8523 90.9046 -81462.5160 703.6290 0.0000 0.0000 24421.3024 -36966.2126 310.3491 -61387.5150 -36798.8183 310.6294 -277.3991 -248.9008 351077.3584 19.6786 20.4634 LDB: ============= START OF LOAD BALANCING ============== 55190.3 LDB: ============== END OF LOAD BALANCING =============== 55190.3 LDB: =============== DONE WITH MIGRATION ================ 55190.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55190.7 LDB: Largest compute 2522 load 0.043206 is 13.1% of average load 0.330384 LDB: Average compute 0.012421 is 3.8% of average load 0.330384 LDB: TIME 55190.7 LOAD: AVG 0.330384 MAX 0.354183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55190.7 LOAD: AVG 0.330384 MAX 0.354183 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55190.7 LOAD: AVG 0.330384 MAX 0.349694 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55190.7 LDB: =============== DONE WITH MIGRATION ================ 55190.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44391500 319.579 -144.371 -135.216 -144.371 54.1807 80.9622 -135.216 80.9622 97.6651 GPRESSURE: 44391500 276.506 -178.476 -112.831 -77.5008 44.5087 121.347 -39.6878 216.9 136.025 PRESSAVG: 44391500 -4.5097 -8.57817 30.3773 -8.57817 -6.44909 10.0345 30.3773 10.0345 -12.2407 GPRESSAVG: 44391500 -4.07858 -8.76952 31.4459 -7.93785 -5.23011 9.39153 29.517 10.8178 -10.8532 TIMING: 44391500 CPU: 55190.1, 0.00972268/step Wall: 55190.1, 0.00972268/step, 15.1471 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44391500 1881.3896 10353.9562 6865.3228 93.0908 -81406.3874 616.5215 0.0000 0.0000 24279.9645 -37316.1419 308.5529 -61596.1065 -37134.0168 309.8708 157.1416 152.3465 351034.1119 -7.7332 -6.7206 PRESSURE: 44392000 369.894 -27.7277 -149.811 -27.7277 343.538 23.657 -149.811 23.657 87.8657 GPRESSURE: 44392000 289.322 35.0279 -233.471 -113.193 331.245 0.927712 -135.519 58.5426 249.602 PRESSAVG: 44392000 -11.6976 -38.9377 39.5962 -38.9377 24.0245 62.1757 39.5962 62.1757 8.28223 GPRESSAVG: 44392000 -12.1348 -38.3677 39.9682 -38.3241 25.9417 62.4382 39.3815 63.7867 8.29555 TIMING: 44392000 CPU: 55195, 0.00977285/step Wall: 55195, 0.00977285/step, 15.2239 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44392000 1896.9925 10263.2554 6862.3500 97.6731 -81458.5651 688.6168 0.0000 0.0000 24245.1421 -37404.5353 308.1104 -61649.6774 -37233.2655 308.6000 267.0993 290.0564 349062.8292 6.8697 7.3675 PRESSURE: 44392500 -62.6435 168.313 16.7688 168.313 -115.993 465.413 16.7688 465.413 -104.021 GPRESSURE: 44392500 -39.3765 -20.1063 60.5214 311.521 -109.601 276.155 -167.952 547.775 -41.0723 PRESSAVG: 44392500 33.1982 -36.3499 36.8209 -36.3499 11.1689 -20.2382 36.8209 -20.2382 -17.6425 GPRESSAVG: 44392500 33.9437 -35.9784 37.8546 -35.5229 9.67315 -19.3532 34.214 -18.3031 -15.6489 TIMING: 44392500 CPU: 55199.8, 0.00971543/step Wall: 55199.8, 0.00971543/step, 15.1331 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44392500 1891.0849 10384.0915 6889.6210 94.6333 -81636.1096 747.2670 0.0000 0.0000 24191.5737 -37437.8382 307.4297 -61629.4120 -37266.7307 307.8767 -94.2192 -63.3498 349682.8903 8.9082 9.3227 LDB: ============= START OF LOAD BALANCING ============== 55205.9 LDB: ============== END OF LOAD BALANCING =============== 55205.9 LDB: =============== DONE WITH MIGRATION ================ 55205.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55206.3 LDB: Largest compute 2515 load 0.043597 is 13.2% of average load 0.329996 LDB: Average compute 0.012460 is 3.8% of average load 0.329996 LDB: TIME 55206.3 LOAD: AVG 0.329996 MAX 0.351357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55206.3 LOAD: AVG 0.329996 MAX 0.351357 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55206.3 LOAD: AVG 0.329996 MAX 0.34847 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55206.3 LDB: =============== DONE WITH MIGRATION ================ 55206.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44393000 -232.454 -1.92628 -212.502 -1.92628 -20.6532 -189.612 -212.502 -189.612 238.934 GPRESSURE: 44393000 -318.135 -117.018 -203.165 78.3761 37.089 -93.9314 -246.111 -151.324 329.052 PRESSAVG: 44393000 -15.0621 -19.3936 -19.4075 -19.3936 -3.35424 -13.9467 -19.4075 -13.9467 26.3915 GPRESSAVG: 44393000 -17.8848 -19.2002 -18.5783 -20.1134 -3.07694 -13.3178 -17.3841 -13.2684 26.362 TIMING: 44393000 CPU: 55204.7, 0.00977117/step Wall: 55204.7, 0.00977117/step, 15.2186 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44393000 1893.5164 10452.2695 6856.1877 80.1921 -81397.2557 652.8497 0.0000 0.0000 24575.9980 -36886.2422 312.3150 -61462.2402 -36715.5679 308.9275 -4.7242 16.0018 351004.6843 2.6584 1.8001 PRESSURE: 44393500 85.1495 -160.282 -169.057 -160.282 247.509 213.896 -169.057 213.896 -735.488 GPRESSURE: 44393500 -9.68463 82.9702 -214.407 -160.881 225.497 229.277 -150.813 -14.0501 -618.31 PRESSAVG: 44393500 22.6966 33.5927 -42.5726 33.5927 -14.1937 -8.2038 -42.5726 -8.2038 -12.8122 GPRESSAVG: 44393500 23.1049 34.7096 -42.4465 33.1988 -14.6103 -8.40187 -40.6385 -6.7864 -12.2598 TIMING: 44393500 CPU: 55209.5, 0.00967159/step Wall: 55209.5, 0.00967159/step, 15.0622 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44393500 1923.2674 10426.1179 6867.7073 92.9214 -81167.3077 565.2753 0.0000 0.0000 24594.9837 -36697.0346 312.5563 -61292.0183 -36512.3333 311.3219 -134.2764 -134.1661 350418.2638 -1.4364 -1.2551 PRESSURE: 44394000 -376.481 314.254 265.423 314.254 -83.4462 -45.4393 265.423 -45.4393 528.883 GPRESSURE: 44394000 -231.946 183.186 137.442 190.128 -160.419 -25.0172 300.534 -138.146 487.192 PRESSAVG: 44394000 12.0138 -38.0517 -16.5746 -38.0517 -48.0556 -38.4066 -16.5746 -38.4066 7.09965 GPRESSAVG: 44394000 13.3539 -38.0218 -16.8262 -38.6354 -48.4621 -38.6125 -20.5246 -37.6316 5.26491 TIMING: 44394000 CPU: 55214.4, 0.00972435/step Wall: 55214.4, 0.00972435/step, 15.143 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44394000 1873.8254 10352.6179 6894.5278 92.2633 -81424.2902 662.5328 0.0000 0.0000 24599.4397 -36949.0833 312.6129 -61548.5231 -36775.4473 311.7015 22.9852 31.6088 349918.4452 -9.6474 -9.9477 PRESSURE: 44394500 -385.247 222.13 75.5465 222.13 142.879 11.2982 75.5465 11.2982 88.1616 GPRESSURE: 44394500 -407.83 79.2777 172.5 114.468 358.656 -123.614 141.133 87.2605 -64.8156 PRESSAVG: 44394500 4.2842 -41.141 -0.808587 -41.141 6.82826 18.2497 -0.808587 18.2497 21.5053 GPRESSAVG: 44394500 1.38888 -41.2174 -0.452576 -40.5003 6.88726 17.2029 -2.84366 20.2943 21.7312 TIMING: 44394500 CPU: 55219.3, 0.00974508/step Wall: 55219.3, 0.00974508/step, 15.1739 hours remaining, 3951.199219 MB of memory in use. ENERGY: 44394500 1946.8522 10413.9961 6914.5866 82.4001 -81566.3028 824.0251 0.0000 0.0000 24495.7969 -36888.6458 311.2958 -61384.4427 -36720.6807 311.0586 -51.4021 -37.9965 351687.7997 10.8726 10.0024 LDB: ============= START OF LOAD BALANCING ============== 55221.5 LDB: ============== END OF LOAD BALANCING =============== 55221.5 LDB: =============== DONE WITH MIGRATION ================ 55221.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55221.9 LDB: Largest compute 2515 load 0.043103 is 13.1% of average load 0.330018 LDB: Average compute 0.012419 is 3.8% of average load 0.330018 LDB: TIME 55221.9 LOAD: AVG 0.330018 MAX 0.365285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.2 MB LDB: TIME 55221.9 LOAD: AVG 0.330018 MAX 0.365285 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: TIME 55221.9 LOAD: AVG 0.330018 MAX 0.349515 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.2 MB LDB: ============== END OF LOAD BALANCING =============== 55221.9 LDB: =============== DONE WITH MIGRATION ================ 55221.9 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 33.7546 6.37469 289.098 6.37469 -193.799 -141.254 289.098 -141.254 110.483 GPRESSURE: 44395000 22.2053 -44.2117 116.757 199.693 -175.598 -255.822 85.2783 -116.567 129.371 PRESSAVG: 44395000 62.9719 2.05322 5.61508 2.05322 -43.251 -26.998 5.61508 -26.998 27.755 GPRESSAVG: 44395000 63.3953 3.37003 4.82772 0.827479 -44.53 -27.694 7.67095 -27.903 28.7732 TIMING: 44395000 CPU: 55224.2, 0.00994123/step Wall: 55224.2, 0.00994123/step, 15.4779 hours remaining, 3951.335938 MB of memory 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 1934.7308 10365.0004 6870.0123 78.3252 -81514.3989 732.3759 0.0000 0.0000 24582.4550 -36951.4994 312.3970 -61533.9543 -36768.3115 310.1298 -16.5204 -8.0074 351300.9341 15.8253 15.8795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44395000 PRESSURE: 44395500 147.458 -16.3429 227.938 -16.3429 530.863 -154.374 227.938 -154.374 475.331 GPRESSURE: 44395500 216.05 -264.715 308.593 50.0639 415.311 -255.107 70.0301 -284.916 536.642 PRESSAVG: 44395500 -19.7079 10.6784 -0.291753 10.6784 16.8808 -8.21952 -0.291753 -8.21952 19.2524 GPRESSAVG: 44395500 -19.3763 8.54824 1.42547 11.8869 17.0001 -6.40404 -2.61778 -6.4711 19.0559 TIMING: 44395500 CPU: 55229.1, 0.00970806/step Wall: 55229.1, 0.00970806/step, 15.1136 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44395500 1860.5233 10339.7286 6888.4459 87.6643 -81322.5144 868.3187 0.0000 0.0000 24249.7290 -37028.1045 308.1687 -61277.8336 -36862.1549 311.6829 384.5507 389.3342 350492.3471 5.4751 5.5599 PRESSURE: 44396000 -67.065 -122.79 -31.5913 -122.79 -23.966 -21.7511 -31.5913 -21.7511 58.8637 GPRESSURE: 44396000 -81.0267 -121.741 24.5829 -123.825 15.2702 272.871 33.5785 -7.13637 131.518 PRESSAVG: 44396000 6.78064 -21.623 -63.4576 -21.623 -18.3381 -4.09564 -63.4576 -4.09564 24.5486 GPRESSAVG: 44396000 7.62591 -22.9889 -64.0801 -20.3565 -18.5562 -4.14886 -60.7954 -4.21306 26.375 TIMING: 44396000 CPU: 55234, 0.00976911/step Wall: 55234, 0.00976911/step, 15.2072 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44396000 1936.0354 10433.0672 6903.5585 85.8479 -81024.9939 443.0025 0.0000 0.0000 24311.3204 -36912.1620 308.9514 -61223.4825 -36734.5114 310.4504 -10.7224 21.9204 350950.3318 4.3304 5.1482 LDB: ============= START OF LOAD BALANCING ============== 55237.1 LDB: ============== END OF LOAD BALANCING =============== 55237.1 LDB: =============== DONE WITH MIGRATION ================ 55237.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55237.5 LDB: Largest compute 2515 load 0.044062 is 13.4% of average load 0.328406 LDB: Average compute 0.012416 is 3.8% of average load 0.328406 LDB: TIME 55237.5 LOAD: AVG 0.328406 MAX 0.353916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55237.5 LOAD: AVG 0.328406 MAX 0.353916 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55237.5 LOAD: AVG 0.328406 MAX 0.346904 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55237.5 LDB: =============== DONE WITH MIGRATION ================ 55237.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44396500 -9.76635 44.5293 304.673 44.5293 19.6659 -295.965 304.673 -295.965 121.637 GPRESSURE: 44396500 -10.0257 79.6839 343.361 -4.005 183.595 -210.877 172.823 -326.616 -9.76132 PRESSAVG: 44396500 40.4997 2.18946 -6.76066 2.18946 -3.27026 1.55702 -6.76066 1.55702 -7.37819 GPRESSAVG: 44396500 41.1733 4.10447 -4.51757 0.647466 -2.88868 -0.0932064 -7.37607 3.22576 -8.51613 TIMING: 44396500 CPU: 55238.9, 0.00975434/step Wall: 55238.9, 0.00975434/step, 15.1829 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44396500 1858.4900 10393.9397 6899.0897 88.9816 -81309.8366 639.0074 0.0000 0.0000 24390.0643 -37040.2640 309.9521 -61430.3283 -36852.2361 310.1680 43.8457 54.6026 351083.5389 9.9504 9.9228 PRESSURE: 44397000 372.732 154.275 -36.6628 154.275 52.6113 -252.907 -36.6628 -252.907 482.366 GPRESSURE: 44397000 277.435 104.995 -52.3505 110.098 189.885 -290.403 -122.452 -445.38 503.045 PRESSAVG: 44397000 43.9867 29.7781 26.6475 29.7781 -68.3077 44.9424 26.6475 44.9424 -5.39304 GPRESSAVG: 44397000 43.471 30.2327 26.2981 30.4261 -68.5243 45.6061 26.5742 44.9462 -4.7948 TIMING: 44397000 CPU: 55243.7, 0.00968716/step Wall: 55243.7, 0.00968716/step, 15.077 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44397000 1894.1439 10463.5942 6881.8603 81.5918 -81462.4313 675.2302 0.0000 0.0000 24208.7332 -37257.2777 307.6477 -61466.0109 -37089.4583 309.4474 302.5698 323.4551 350659.1613 -9.9047 -9.9494 PRESSURE: 44397500 -486.026 -144.492 282.32 -144.492 -267.86 -366.872 282.32 -366.872 0.911441 GPRESSURE: 44397500 -477.308 -126.806 85.2616 -231.877 -198.881 -313.313 380.918 -482.732 6.77343 PRESSAVG: 44397500 36.0873 -19.9776 26.8014 -19.9776 -10.7289 41.904 26.8014 41.904 12.2086 GPRESSAVG: 44397500 35.2025 -19.1483 27.0419 -20.0837 -9.43774 40.8987 26.3926 42.0372 13.3918 TIMING: 44397500 CPU: 55248.5, 0.0096583/step Wall: 55248.5, 0.0096583/step, 15.0307 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44397500 1916.7400 10307.6838 6918.7800 76.3679 -81400.8928 629.8459 0.0000 0.0000 24504.8991 -37046.5761 311.4114 -61551.4752 -36858.2880 310.1491 -250.9917 -223.1385 351076.9738 12.5223 13.0522 LDB: ============= START OF LOAD BALANCING ============== 55252.6 LDB: ============== END OF LOAD BALANCING =============== 55252.6 LDB: =============== DONE WITH MIGRATION ================ 55252.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55253 LDB: Largest compute 107 load 0.042855 is 13.0% of average load 0.329863 LDB: Average compute 0.012429 is 3.8% of average load 0.329863 LDB: TIME 55253 LOAD: AVG 0.329863 MAX 0.356541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55253 LOAD: AVG 0.329863 MAX 0.356541 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55253 LOAD: AVG 0.329863 MAX 0.349495 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55253 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55253 PRESSURE: 44398000 163.717 87.7992 184.995 87.7992 174.215 727.749 184.995 727.749 -351.647 GPRESSURE: 44398000 70.6598 201.918 312.904 34.2792 93.5201 628.943 447.088 553.189 -170.043 PRESSAVG: 44398000 17.2083 15.452 72.7885 15.452 -27.0172 2.68342 72.7885 2.68342 10.9466 GPRESSAVG: 44398000 17.3 15.3799 73.291 16.6381 -25.7511 1.58899 71.9933 2.91076 11.4038 TIMING: 44398000 CPU: 55253.4, 0.00966684/step Wall: 55253.4, 0.00966684/step, 15.0427 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44398000 1906.5990 10522.3482 6878.5170 91.2540 -81225.0495 546.7409 0.0000 0.0000 24493.1283 -36786.4622 311.2619 -61279.5905 -36607.8378 310.5415 -4.5717 -1.9545 350840.7211 0.3792 0.9842 PRESSURE: 44398500 -156.598 197.067 -245.307 197.067 -422.652 -60.3695 -245.307 -60.3695 -162.769 GPRESSURE: 44398500 -102.655 138.21 -126.41 71.86 -496.494 -201.238 -271.442 -121.302 -105.826 PRESSAVG: 44398500 -2.02089 -31.7527 0.137955 -31.7527 29.2433 9.44068 0.137955 9.44068 -12.5472 GPRESSAVG: 44398500 -3.48483 -31.32 -0.385858 -31.1432 27.8609 7.4296 1.28351 8.01112 -11.8995 TIMING: 44398500 CPU: 55258.2, 0.0096646/step Wall: 55258.2, 0.0096646/step, 15.0378 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44398500 1836.9848 10391.0851 6868.3576 88.4961 -81348.5119 476.3437 0.0000 0.0000 24311.5387 -37375.7060 308.9542 -61687.2446 -37188.2283 309.8675 -247.3396 -234.9916 350214.4483 4.8918 4.1588 PRESSURE: 44399000 560.01 93.5064 128.078 93.5064 264.627 -134.669 128.078 -134.669 -549.074 GPRESSURE: 44399000 554.731 48.4983 191.179 -69.0015 287.041 -57.3965 186.576 -114.594 -477.422 PRESSAVG: 44399000 -0.0676084 1.36166 22.0174 1.36166 20.7872 45.6578 22.0174 45.6578 -10.8514 GPRESSAVG: 44399000 -0.821775 0.200874 20.578 1.356 20.2598 45.515 21.263 46.541 -10.0569 TIMING: 44399000 CPU: 55263, 0.00961536/step Wall: 55263, 0.00961536/step, 14.9599 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44399000 1973.4991 10440.7146 6897.2092 100.6949 -81752.8056 661.9834 0.0000 0.0000 24276.2395 -37402.4649 308.5056 -61678.7044 -37229.4983 308.9435 91.8542 121.4499 349672.4785 3.2894 3.1270 LDB: ============= START OF LOAD BALANCING ============== 55268.1 LDB: ============== END OF LOAD BALANCING =============== 55268.1 LDB: =============== DONE WITH MIGRATION ================ 55268.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55268.5 LDB: Largest compute 2515 load 0.044891 is 13.6% of average load 0.330420 LDB: Average compute 0.012460 is 3.8% of average load 0.330420 LDB: TIME 55268.5 LOAD: AVG 0.33042 MAX 0.357877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55268.5 LOAD: AVG 0.33042 MAX 0.357877 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55268.5 LOAD: AVG 0.33042 MAX 0.348425 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55268.5 LDB: =============== DONE WITH MIGRATION ================ 55268.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44399500 110.165 -224.407 382.501 -224.407 31.7074 226.011 382.501 226.011 -25.8104 GPRESSURE: 44399500 220.57 -301.354 467.343 -225.032 -16.0029 156.002 364.754 390.523 9.81507 PRESSAVG: 44399500 -12.5489 -6.50415 13.7088 -6.50415 0.415121 40.818 13.7088 40.818 24.4266 GPRESSAVG: 44399500 -12.7628 -8.07496 14.922 -6.64273 1.83632 42.4953 15.6931 41.3187 25.6441 TIMING: 44399500 CPU: 55267.9, 0.00974879/step Wall: 55267.9, 0.00974879/step, 15.1661 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44399500 1881.7585 10498.5545 6873.0498 88.8014 -81596.4050 647.1403 0.0000 0.0000 24387.2008 -37219.8997 309.9157 -61607.1005 -37055.2190 309.3102 38.6872 71.4608 350963.6715 4.0976 4.9059 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 -332.25 317.535 -199.277 317.535 -616.997 -307.013 -199.277 -307.013 -328.257 GPRESSURE: 44400000 -195.046 434.019 -132.811 329.807 -627.958 -292.118 -186.274 -318.707 -399.857 PRESSAVG: 44400000 69.2188 47.8873 68.8527 47.8873 -62.552 -2.07059 68.8527 -2.07059 23.1462 GPRESSAVG: 44400000 69.2461 47.3735 66.613 48.1218 -63.0301 -4.79497 68.6599 -2.56484 21.8136 TIMING: 44400000 CPU: 55272.7, 0.00971329/step Wall: 55272.7, 0.00971328/step, 15.1096 hours remaining, 3951.335938 MB of memory 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 1861.2708 10354.3748 6881.1948 95.9252 -81311.1946 339.8144 0.0000 0.0000 24280.6578 -37497.9568 308.5618 -61778.6145 -37320.3188 308.8331 -425.8345 -407.6203 351940.0606 9.9376 9.3432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44400000 PRESSURE: 44400500 -557.671 228.081 -355.937 228.081 -767.854 67.9094 -355.937 67.9094 -218.24 GPRESSURE: 44400500 -548.184 151.738 -421.233 81.2835 -714.582 -112.707 -223.858 66.1613 -154.057 PRESSAVG: 44400500 -5.45169 35.0312 22.4661 35.0312 -29.1908 18.9879 22.4661 18.9879 18.0391 GPRESSAVG: 44400500 -7.01808 35.6027 23.4367 34.4339 -28.4645 21.3462 23.1751 17.5883 17.8568 TIMING: 44400500 CPU: 55277.6, 0.00967588/step Wall: 55277.6, 0.00967588/step, 15.05 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44400500 1842.0124 10320.1588 6887.6796 92.7724 -81512.9289 767.2909 0.0000 0.0000 24457.0041 -37146.0108 310.8028 -61603.0148 -36964.2919 308.6577 -514.5885 -472.2743 350831.7924 -5.5344 -5.8752 LDB: ============= START OF LOAD BALANCING ============== 55283.6 LDB: ============== END OF LOAD BALANCING =============== 55283.6 LDB: =============== DONE WITH MIGRATION ================ 55283.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55284 LDB: Largest compute 2515 load 0.045568 is 13.9% of average load 0.328909 LDB: Average compute 0.012444 is 3.8% of average load 0.328909 LDB: TIME 55284 LOAD: AVG 0.328909 MAX 0.352139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55284 LOAD: AVG 0.328909 MAX 0.352139 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55284 LOAD: AVG 0.328909 MAX 0.347909 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55284 LDB: =============== DONE WITH MIGRATION ================ 55284 Info: useSync: 1 useProxySync: 0 PRESSURE: 44401000 243.974 320.069 63.8217 320.069 -119.698 -236.323 63.8217 -236.323 -341.234 GPRESSURE: 44401000 129.994 355.581 -8.24575 167.257 -48.9081 -313.784 20.7357 -410.358 -251.3 PRESSAVG: 44401000 -0.369382 13.1095 4.05051 13.1095 11.8161 -11.4038 4.05051 -11.4038 -23.1565 GPRESSAVG: 44401000 -0.401639 14.7026 5.56124 14.2705 9.62949 -11.2308 4.3773 -11.3209 -23.1805 TIMING: 44401000 CPU: 55282.4, 0.00970155/step Wall: 55282.4, 0.00970155/step, 15.0886 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44401000 1884.3077 10507.1932 6834.7397 99.8021 -82026.2721 939.5413 0.0000 0.0000 24519.3636 -37241.3245 311.5953 -61760.6881 -37072.2252 310.7961 -72.3193 -56.7382 350599.1209 -3.9032 -4.6509 PRESSURE: 44401500 -79.4412 139.018 -81.2189 139.018 -13.7862 466.033 -81.2189 466.033 -92.8326 GPRESSURE: 44401500 71.998 238.882 0.200296 69.861 -82.7813 325.455 88.8729 427.612 -131.948 PRESSAVG: 44401500 38.188 0.765431 39.6265 0.765431 -4.60964 23.411 39.6265 23.411 -8.94284 GPRESSAVG: 44401500 37.4801 -0.783002 38.2511 1.00969 -4.92187 21.8279 39.483 23.4588 -9.78948 TIMING: 44401500 CPU: 55287.3, 0.00972145/step Wall: 55287.3, 0.00972145/step, 15.1182 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44401500 1923.2636 10480.8877 6869.3769 88.6760 -81432.7427 569.5579 0.0000 0.0000 24254.8972 -37246.0835 308.2344 -61500.9807 -37076.7841 308.8297 -62.0200 -47.5771 350504.6749 8.2118 7.5896 PRESSURE: 44402000 -32.9564 222.656 -133.253 222.656 -50.1752 -140.527 -133.253 -140.527 118.345 GPRESSURE: 44402000 -147.005 182.11 -379.845 252.03 134.69 -121.434 -141.877 -93.0866 43.6702 PRESSAVG: 44402000 11.9637 19.8741 -20.7058 19.8741 -24.603 -7.2891 -20.7058 -7.2891 0.0184625 GPRESSAVG: 44402000 9.05781 18.9638 -22.2887 20.0319 -24.2439 -7.33778 -20.0313 -6.49474 0.757053 TIMING: 44402000 CPU: 55292.1, 0.00967736/step Wall: 55292.1, 0.00967736/step, 15.0483 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44402000 1898.4744 10469.0076 6885.2027 95.4074 -81314.3543 476.4960 0.0000 0.0000 24419.3721 -37070.3942 310.3246 -61489.7663 -36888.6570 311.0369 11.7377 10.4517 350078.2616 -4.2069 -4.8097 PRESSURE: 44402500 238.468 -171.191 147.013 -171.191 163.054 -79.6327 147.013 -79.6327 105.949 GPRESSURE: 44402500 213.26 -197.652 169.866 -271.985 370.506 -28.6555 184.94 -168.076 62.6722 PRESSAVG: 44402500 29.2506 -28.9399 -21.4903 -28.9399 9.37334 4.58771 -21.4903 4.58771 -6.70957 GPRESSAVG: 44402500 31.2047 -28.0182 -22.9447 -29.0982 9.95058 4.95984 -20.4173 5.24588 -7.31865 TIMING: 44402500 CPU: 55297, 0.00977932/step Wall: 55297, 0.00977932/step, 15.2055 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44402500 1883.2126 10536.9734 6894.1974 86.5200 -81835.0519 767.8252 0.0000 0.0000 24660.1360 -37006.1874 313.3842 -61666.3234 -36823.8929 310.5535 169.1567 215.4794 350269.3331 10.6381 11.2789 LDB: ============= START OF LOAD BALANCING ============== 55299.2 LDB: ============== END OF LOAD BALANCING =============== 55299.2 LDB: =============== DONE WITH MIGRATION ================ 55299.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55299.6 LDB: Largest compute 2515 load 0.045655 is 13.9% of average load 0.328793 LDB: Average compute 0.012466 is 3.8% of average load 0.328793 LDB: TIME 55299.6 LOAD: AVG 0.328793 MAX 0.357268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55299.6 LOAD: AVG 0.328793 MAX 0.357268 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55299.6 LOAD: AVG 0.328793 MAX 0.348177 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55299.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55299.6 PRESSURE: 44403000 314.427 113.877 29.9912 113.877 -59.3845 -58.442 29.9912 -58.442 -165.935 GPRESSURE: 44403000 238.009 222.215 -31.5929 15.482 11.1095 -31.4666 191.431 104.309 -54.1757 PRESSAVG: 44403000 22.4748 3.2038 65.1164 3.2038 1.31174 -1.92086 65.1164 -1.92086 -25.4914 GPRESSAVG: 44403000 23.238 3.21335 65.0737 2.63524 4.4207 -0.981218 64.7397 -3.02638 -26.1734 TIMING: 44403000 CPU: 55301.9, 0.00973778/step Wall: 55301.9, 0.00973779/step, 15.1396 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44403000 1944.8785 10397.4474 6904.1835 91.7758 -81310.8438 646.5721 0.0000 0.0000 24657.3186 -36668.6679 313.3484 -61325.9865 -36489.8414 311.1529 29.7026 64.9811 349629.4460 -0.5683 0.4951 PRESSURE: 44403500 -197.179 175.864 180.173 175.864 57.5794 -35.9818 180.173 -35.9818 577.127 GPRESSURE: 44403500 -21.6829 168.467 296.136 14.8359 46.6358 202.605 253.264 -181.669 505.571 PRESSAVG: 44403500 -40.3525 -7.71373 -39.5062 -7.71373 33.8059 -47.8388 -39.5062 -47.8388 43.6151 GPRESSAVG: 44403500 -40.3719 -7.75494 -37.1876 -6.43075 34.2895 -49.0671 -40.7205 -45.6228 42.9626 TIMING: 44403500 CPU: 55306.7, 0.00973405/step Wall: 55306.7, 0.00973405/step, 15.1324 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44403500 1870.0371 10433.4088 6787.5350 77.5093 -81335.0318 641.8438 0.0000 0.0000 24672.4332 -36852.2646 313.5405 -61524.6978 -36668.4325 311.0556 145.8423 176.8415 350077.7631 12.3562 12.2934 PRESSURE: 44404000 -336.448 49.812 93.0543 49.812 53.5683 -137.351 93.0543 -137.351 -426.311 GPRESSURE: 44404000 -311.545 -124.586 225.706 -15.6409 5.42849 -65.6363 62.1466 -72.0108 -279.69 PRESSAVG: 44404000 -2.284 -26.0924 33.2778 -26.0924 41.6382 -13.1149 33.2778 -13.1149 -1.37104 GPRESSAVG: 44404000 -4.26908 -24.245 33.9853 -25.745 42.1946 -10.3025 33.735 -16.1254 -3.37143 TIMING: 44404000 CPU: 55311.6, 0.00971423/step Wall: 55311.6, 0.00971423/step, 15.1002 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44404000 1897.8201 10401.4409 6856.7644 94.1221 -81355.9050 638.2433 0.0000 0.0000 24495.7587 -36971.7554 311.2953 -61467.5141 -36799.4906 310.8758 -236.3968 -195.2687 350086.0784 12.6611 11.5180 LDB: ============= START OF LOAD BALANCING ============== 55314.8 LDB: ============== END OF LOAD BALANCING =============== 55314.8 LDB: =============== DONE WITH MIGRATION ================ 55314.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55315.1 LDB: Largest compute 2515 load 0.045339 is 13.8% of average load 0.329603 LDB: Average compute 0.012465 is 3.8% of average load 0.329603 LDB: TIME 55315.2 LOAD: AVG 0.329603 MAX 0.354925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55315.2 LOAD: AVG 0.329603 MAX 0.354925 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55315.2 LOAD: AVG 0.329603 MAX 0.348598 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55315.2 LDB: =============== DONE WITH MIGRATION ================ 55315.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44404500 9.90452 -153.985 -69.2892 -153.985 -54.3047 179.732 -69.2892 179.732 -443.576 GPRESSURE: 44404500 128.919 -15.6535 -53.2568 -253.628 -35.9068 193.09 -115.237 140.408 -439.922 PRESSAVG: 44404500 -48.4742 -5.79439 30.844 -5.79439 42.1601 21.7413 30.844 21.7413 -10.3405 GPRESSAVG: 44404500 -46.9949 -5.71204 31.1897 -6.62945 41.2521 22.1676 29.721 20.231 -9.58509 TIMING: 44404500 CPU: 55316.5, 0.00974301/step Wall: 55316.5, 0.00974301/step, 15.1436 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44404500 1892.8435 10522.8305 6843.6762 88.0008 -81321.2361 593.3695 0.0000 0.0000 24389.4208 -36991.0949 309.9439 -61380.5157 -36815.9404 310.8990 -162.6586 -115.6367 349679.2428 -5.5515 -5.1093 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 335.016 -328.045 -38.6357 -328.045 49.1526 -152.797 -38.6357 -152.797 -147.459 GPRESSURE: 44405000 238.482 -235.178 -15.7163 -255.517 103.83 -405.599 -90.1929 -20.6738 -77.0523 PRESSAVG: 44405000 -23.8448 24.0329 25.419 24.0329 -4.04764 31.2305 25.419 31.2305 10.37 GPRESSAVG: 44405000 -25.2069 25.1528 25.4734 23.6191 -3.96288 29.1594 26.2688 34.7994 11.9208 TIMING: 44405000 CPU: 55321.4, 0.00979907/step Wall: 55321.4, 0.00979907/step, 15.2294 hours remaining, 3951.335938 MB of memory 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 1869.2304 10313.6798 6915.5338 92.1860 -81402.8886 663.2635 0.0000 0.0000 24446.6254 -37102.3696 310.6709 -61548.9951 -36929.5472 309.6933 78.9034 88.4197 350208.4432 -5.8408 -5.7497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44405000 PRESSURE: 44405500 509.94 -487.205 156.01 -487.205 -123.626 243.008 156.01 243.008 -709.815 GPRESSURE: 44405500 592.489 -373.332 307.737 -415.691 -124.103 97.0987 190.443 120.297 -734.459 PRESSAVG: 44405500 39.2253 23.0503 54.1388 23.0503 10.5796 19.731 54.1388 19.731 -7.93295 GPRESSAVG: 44405500 39.4653 23.9557 54.3005 22.4702 11.0507 19.5021 53.0345 21.6235 -7.34077 TIMING: 44405500 CPU: 55326.3, 0.0097725/step Wall: 55326.3, 0.0097725/step, 15.1867 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44405500 1906.7490 10461.4618 6981.8055 94.2999 -81371.9048 481.3456 0.0000 0.0000 24498.6484 -36947.5946 311.3320 -61446.2430 -36769.4577 310.1369 -107.8338 -88.6911 350478.5578 13.9573 14.3917 LDB: ============= START OF LOAD BALANCING ============== 55330.4 LDB: ============== END OF LOAD BALANCING =============== 55330.4 LDB: =============== DONE WITH MIGRATION ================ 55330.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55330.8 LDB: Largest compute 2770 load 0.041776 is 12.7% of average load 0.329427 LDB: Average compute 0.012448 is 3.8% of average load 0.329427 LDB: TIME 55330.8 LOAD: AVG 0.329427 MAX 0.36105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55330.8 LOAD: AVG 0.329427 MAX 0.36105 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55330.8 LOAD: AVG 0.329427 MAX 0.348846 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55330.8 LDB: =============== DONE WITH MIGRATION ================ 55330.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44406000 -119.353 309.211 136.599 309.211 475.868 100.33 136.599 100.33 -739.233 GPRESSURE: 44406000 58.1574 239.502 183.099 334.993 424.945 114.211 83.0044 198.103 -718.888 PRESSAVG: 44406000 -22.9661 5.64405 55.7036 5.64405 9.1649 14.0318 55.7036 14.0318 4.93295 GPRESSAVG: 44406000 -21.9658 5.64777 55.1088 6.4422 8.16566 16.5929 56.1724 13.901 4.28156 TIMING: 44406000 CPU: 55331.1, 0.00974882/step Wall: 55331.1, 0.00974882/step, 15.1486 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44406000 1902.7398 10409.9920 6902.0022 100.6653 -81272.1525 632.2882 0.0000 0.0000 24516.9307 -36807.5343 311.5643 -61324.4650 -36626.2639 311.3127 -127.5726 -78.5951 351743.6449 -2.9561 -3.1728 PRESSURE: 44406500 -692.16 98.7786 -135.636 98.7786 10.8659 163.585 -135.636 163.585 -372.522 GPRESSURE: 44406500 -504.343 13.8559 -175.155 220.109 -86.67 65.3748 -69.2912 34.5931 -426.399 PRESSAVG: 44406500 -11.7316 14.5711 -43.6787 14.5711 1.09688 40.6803 -43.6787 40.6803 10.5594 GPRESSAVG: 44406500 -11.149 14.7642 -43.1451 14.1663 0.0534578 39.3985 -42.5764 42.8579 12.0818 TIMING: 44406500 CPU: 55336, 0.00970812/step Wall: 55336, 0.00970812/step, 15.084 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44406500 1902.1547 10512.2804 6890.1655 90.9064 -81090.6322 485.2765 0.0000 0.0000 24323.6438 -36886.2049 309.1080 -61209.8487 -36713.8544 311.3961 -351.2721 -339.1373 350926.9638 -0.0251 0.3288 PRESSURE: 44407000 255.545 -30.8513 -104.058 -30.8513 -611.321 378.305 -104.058 378.305 156.489 GPRESSURE: 44407000 94.1906 52.4476 -124.404 -82.8403 -399.867 366.397 -311.284 139.178 168.869 PRESSAVG: 44407000 37.0059 -25.4946 79.5105 -25.4946 -13.5082 -32.1419 79.5105 -32.1419 18.6241 GPRESSAVG: 44407000 36.4788 -25.962 79.1815 -25.635 -12.2565 -30.8443 79.3048 -32.4224 17.7342 TIMING: 44407000 CPU: 55340.8, 0.00969887/step Wall: 55340.8, 0.00969887/step, 15.0683 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44407000 1842.2706 10323.0040 6897.4254 85.9255 -81234.8516 757.4991 0.0000 0.0000 24500.5937 -36828.1333 311.3567 -61328.7270 -36650.3019 310.8438 -66.4290 -45.6024 352313.5976 14.0406 13.9855 LDB: ============= START OF LOAD BALANCING ============== 55345.9 LDB: ============== END OF LOAD BALANCING =============== 55345.9 LDB: =============== DONE WITH MIGRATION ================ 55345.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55346.3 LDB: Largest compute 2547 load 0.040933 is 12.4% of average load 0.329244 LDB: Average compute 0.012450 is 3.8% of average load 0.329244 LDB: TIME 55346.3 LOAD: AVG 0.329244 MAX 0.356763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55346.3 LOAD: AVG 0.329244 MAX 0.356763 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55346.3 LOAD: AVG 0.329244 MAX 0.348684 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55346.3 LDB: =============== DONE WITH MIGRATION ================ 55346.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44407500 305.239 386.021 345.958 386.021 251.248 182.417 345.958 182.417 39.1025 GPRESSURE: 44407500 326.446 148.862 321.49 435.423 386.692 115.695 405.397 134.584 10.1888 PRESSAVG: 44407500 -45.0381 -28.807 71.1153 -28.807 72.0912 -4.86018 71.1153 -4.86018 15.5484 GPRESSAVG: 44407500 -44.0067 -29.5421 70.7777 -28.5834 71.499 -7.0304 71.2356 -5.59712 16.3036 TIMING: 44407500 CPU: 55345.7, 0.00975057/step Wall: 55345.7, 0.00975057/step, 15.1472 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44407500 1905.0292 10380.9399 6877.3727 88.5346 -81651.4871 716.4849 0.0000 0.0000 24603.9162 -37079.2095 312.6698 -61683.1257 -36901.8181 310.5152 198.5296 241.1089 349537.2630 14.2005 14.5986 PRESSURE: 44408000 -321.929 192.417 111.067 192.417 -32.8372 219.95 111.067 219.95 -176.915 GPRESSURE: 44408000 -230.688 136.355 180.852 270.781 -42.6037 3.97419 -48.3274 8.52456 -223.139 PRESSAVG: 44408000 -50.0403 46.8515 8.15264 46.8515 46.1253 48.8698 8.15264 48.8698 25.3759 GPRESSAVG: 44408000 -50.241 50.3568 6.48427 47.1188 45.8157 48.8436 7.07096 47.2764 25.8228 TIMING: 44408000 CPU: 55350.5, 0.00964474/step Wall: 55350.5, 0.00964475/step, 14.9815 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44408000 1926.2058 10406.1276 6912.2670 94.7252 -81364.0247 403.9170 0.0000 0.0000 24314.3283 -37306.4539 308.9896 -61620.7822 -37121.9072 309.6367 -177.2272 -165.4772 349564.3495 7.1536 7.1325 PRESSURE: 44408500 400.23 21.1828 -349.143 21.1828 456.724 50.0797 -349.143 50.0797 269.472 GPRESSURE: 44408500 447.833 117.085 -345.142 -64.6158 523.275 -82.9456 -330.465 38.2091 204.325 PRESSAVG: 44408500 7.13913 -13.1846 2.88672 -13.1846 40.3856 43.9158 2.88672 43.9158 4.01627 GPRESSAVG: 44408500 6.96929 -11.7943 2.42616 -12.3703 38.9303 43.5359 2.92726 43.1079 1.96157 TIMING: 44408500 CPU: 55355.3, 0.00961638/step Wall: 55355.3, 0.00961638/step, 14.9361 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44408500 1895.5045 10365.4352 6937.7004 94.6299 -81630.5182 778.9178 0.0000 0.0000 24485.5368 -37072.7936 311.1654 -61558.3304 -36887.7757 309.7581 375.4754 391.8114 350215.0160 17.1803 15.9537 LDB: ============= START OF LOAD BALANCING ============== 55361.4 LDB: ============== END OF LOAD BALANCING =============== 55361.4 LDB: =============== DONE WITH MIGRATION ================ 55361.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55361.8 LDB: Largest compute 2547 load 0.041886 is 12.7% of average load 0.329208 LDB: Average compute 0.012455 is 3.8% of average load 0.329208 LDB: TIME 55361.8 LOAD: AVG 0.329208 MAX 0.353272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55361.8 LOAD: AVG 0.329208 MAX 0.353272 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55361.8 LOAD: AVG 0.329208 MAX 0.348682 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55361.8 LDB: =============== DONE WITH MIGRATION ================ 55361.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44409000 108.883 202.871 -219.854 202.871 102.4 -178.417 -219.854 -178.417 -220.452 GPRESSURE: 44409000 71.7888 199.746 -105.644 408.542 178.133 -301.878 -244.295 -22.1544 -205.282 PRESSAVG: 44409000 -66.0041 18.6029 24.3528 18.6029 39.7611 -32.1908 24.3528 -32.1908 -13.3204 GPRESSAVG: 44409000 -65.3225 19.5168 22.8292 18.1544 39.0979 -31.0845 25.0731 -32.073 -11.9681 TIMING: 44409000 CPU: 55360.2, 0.00970196/step Wall: 55360.2, 0.00970196/step, 15.0677 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44409000 1922.5871 10411.0804 6903.4784 84.5929 -81467.7724 678.3520 0.0000 0.0000 24522.6662 -36945.0153 311.6372 -61467.6815 -36762.5682 310.6199 -3.0565 14.8799 350238.9783 -13.1878 -12.7309 PRESSURE: 44409500 60.0717 300.416 -144.843 300.416 498.615 -251.382 -144.843 -251.382 23.3775 GPRESSURE: 44409500 83.5716 278.734 20.6934 260.31 517.87 -219.016 -216.773 -310.823 60.695 PRESSAVG: 44409500 -59.6967 -51.6573 57.1657 -51.6573 98.3344 -7.46094 57.1657 -7.46094 -22.049 GPRESSAVG: 44409500 -59.75 -51.9944 58.4566 -51.93 97.1464 -8.91163 55.0101 -7.43841 -23.2761 TIMING: 44409500 CPU: 55365.1, 0.00972914/step Wall: 55365.1, 0.00972914/step, 15.1085 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44409500 1930.8637 10356.5590 6964.5240 97.8247 -81210.4511 471.6405 0.0000 0.0000 24453.5532 -36935.4859 310.7589 -61389.0392 -36760.5825 310.7627 194.0213 220.7122 349653.8091 5.5296 4.7068 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 -565.398 -199.151 140.555 -199.151 -168.343 60.0055 140.555 60.0055 -178.789 GPRESSURE: 44410000 -497.242 -307.143 125.081 -190.438 -136.966 4.39912 228.989 10.2701 -221.358 PRESSAVG: 44410000 -73.753 -102.154 39.2875 -102.154 34.5234 13.9064 39.2875 13.9064 7.449 GPRESSAVG: 44410000 -72.8742 -102.422 37.2075 -101.027 33.4171 12.8156 40.3652 14.7055 7.55457 TIMING: 44410000 CPU: 55370, 0.00981658/step Wall: 55370, 0.00981658/step, 15.243 hours remaining, 3951.335938 MB of memory 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 1879.1254 10491.5103 6873.5535 89.5825 -81433.1978 560.8967 0.0000 0.0000 24379.1158 -37159.4136 309.8130 -61538.5295 -36976.3911 310.9236 -304.1766 -285.1886 352507.3266 -10.5935 -10.6342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44410000 PRESSURE: 44410500 -519.531 336.832 -219.301 336.832 -379.672 -98.7637 -219.301 -98.7637 4.71341 GPRESSURE: 44410500 -546.023 252.014 -177.887 199.981 -257.27 55.9992 -348.261 34.4196 -33.7531 PRESSAVG: 44410500 -66.7724 -60.9664 93.1456 -60.9664 93.1373 18.5306 93.1456 18.5306 -5.53864 GPRESSAVG: 44410500 -67.4347 -61.2211 95.1647 -60.5525 91.8365 18.709 92.2664 19.3013 -4.13385 TIMING: 44410500 CPU: 55374.8, 0.00971473/step Wall: 55374.8, 0.00971473/step, 15.0835 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44410500 1912.0347 10400.2483 6884.9975 101.4434 -81685.1695 697.9607 0.0000 0.0000 24417.1258 -37271.3590 310.2960 -61688.4848 -37101.0324 309.7507 -298.1630 -279.0153 349181.1057 6.9421 6.7560 LDB: ============= START OF LOAD BALANCING ============== 55377 LDB: ============== END OF LOAD BALANCING =============== 55377 LDB: =============== DONE WITH MIGRATION ================ 55377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55377.4 LDB: Largest compute 2629 load 0.043203 is 13.1% of average load 0.329578 LDB: Average compute 0.012484 is 3.8% of average load 0.329578 LDB: TIME 55377.4 LOAD: AVG 0.329578 MAX 0.362629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55377.4 LOAD: AVG 0.329578 MAX 0.362629 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55377.4 LOAD: AVG 0.329578 MAX 0.34908 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55377.4 LDB: =============== DONE WITH MIGRATION ================ 55377.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44411000 -465.914 319.63 -29.0027 319.63 327.752 -129.329 -29.0027 -129.329 21.7734 GPRESSURE: 44411000 -313.361 405.526 -122.033 396.476 207.459 8.23644 -41.3211 67.5736 -25.9414 PRESSAVG: 44411000 -11.6349 -24.0911 41.341 -24.0911 63.9511 94.4591 41.341 94.4591 4.22683 GPRESSAVG: 44411000 -11.9029 -23.8002 41.2766 -23.3023 63.3033 93.9907 40.1114 93.1097 2.46208 TIMING: 44411000 CPU: 55379.7, 0.00969277/step Wall: 55379.7, 0.00969277/step, 15.048 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44411000 1912.1890 10484.6920 6897.1920 81.5760 -81750.6262 685.0647 0.0000 0.0000 24282.7650 -37407.1475 308.5885 -61689.9125 -37227.9742 309.8817 -38.7961 -43.9478 350153.8766 18.8477 17.9542 PRESSURE: 44411500 250.918 170.482 -92.2472 170.482 -240.784 -191.262 -92.2472 -191.262 100.85 GPRESSURE: 44411500 291.462 31.2634 97.9844 272.073 -147.715 -270.17 -29.2005 -130.711 12.8098 PRESSAVG: 44411500 -7.95717 1.89988 -11.9055 1.89988 35.7256 2.97975 -11.9055 2.97975 -4.90466 GPRESSAVG: 44411500 -8.31039 2.73974 -13.4778 0.627235 35.938 2.29008 -10.8909 2.21207 -5.33542 TIMING: 44411500 CPU: 55384.5, 0.00966831/step Wall: 55384.5, 0.00966831/step, 15.0087 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44411500 1896.8892 10500.8493 6885.6363 89.8213 -81612.7046 736.9770 0.0000 0.0000 24569.5986 -36932.9329 312.2337 -61502.5315 -36744.8348 310.0470 36.9947 52.1856 349423.4434 7.6213 7.4307 PRESSURE: 44412000 85.6418 16.8003 -59.9153 16.8003 -57.4353 399.495 -59.9153 399.495 -16.4088 GPRESSURE: 44412000 -16.9513 36.6036 103.647 -32.9899 56.6972 302.993 -167.736 506.363 38.6286 PRESSAVG: 44412000 24.7043 -61.6761 21.1335 -61.6761 -24.1684 28.6272 21.1335 28.6272 -15.4308 GPRESSAVG: 44412000 24.9443 -61.1844 20.5437 -61.3274 -23.7215 29.719 20.9234 30.8294 -15.6551 TIMING: 44412000 CPU: 55389.3, 0.00966599/step Wall: 55389.3, 0.009666/step, 15.0038 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44412000 1931.0013 10457.6525 6834.2750 90.9252 -81316.0989 595.2555 0.0000 0.0000 24370.1236 -37036.8657 309.6987 -61406.9893 -36858.8009 311.2351 3.9326 26.1249 351285.4702 -4.9650 -4.8108 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 584 load 0.041669 is 12.6% of average load 0.329452 LDB: Average compute 0.012453 is 3.8% of average load 0.329452 LDB: TIME 55392.9 LOAD: AVG 0.329452 MAX 0.358003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55392.9 LOAD: AVG 0.329452 MAX 0.358003 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55392.9 LOAD: AVG 0.329452 MAX 0.348583 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55392.9 LDB: =============== DONE WITH MIGRATION ================ 55392.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44412500 -229.493 304.022 -135.895 304.022 -69.8736 -231.544 -135.895 -231.544 329.037 GPRESSURE: 44412500 -194.745 224.234 -96.5916 216.302 -93.6494 -126.579 -37.7417 -338.674 381.62 PRESSAVG: 44412500 39.8245 11.2973 -64.0515 11.2973 7.90806 40.2077 -64.0515 40.2077 1.80676 GPRESSAVG: 44412500 39.7831 10.1991 -62.8313 11.5641 7.77736 39.003 -64.9806 39.3113 2.65648 TIMING: 44412500 CPU: 55394.2, 0.00973989/step Wall: 55394.2, 0.00973989/step, 15.1171 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44412500 1901.8561 10412.3570 6915.2242 99.4272 -81403.0480 653.4210 0.0000 0.0000 24240.2340 -37180.5286 308.0480 -61420.7625 -37004.9561 310.0239 9.8901 31.0751 351171.9926 16.5131 16.7390 PRESSURE: 44413000 -264.121 -193.389 401.099 -193.389 -214.58 164.28 401.099 164.28 -389.997 GPRESSURE: 44413000 -151.502 -282.726 347.464 -184.568 -223.704 270.825 282.531 -17.9842 -319.797 PRESSAVG: 44413000 -36.4175 4.46512 -15.5264 4.46512 13.1839 -20.7376 -15.5264 -20.7376 0.0149475 GPRESSAVG: 44413000 -37.5389 7.3427 -14.7903 3.62951 12.7589 -21.2611 -14.888 -22.5744 -1.19826 TIMING: 44413000 CPU: 55399.1, 0.00973677/step Wall: 55399.1, 0.00973677/step, 15.1109 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44413000 1927.3459 10408.0125 6833.8079 96.7167 -81498.5134 674.7764 0.0000 0.0000 24487.1583 -37070.6958 311.1860 -61557.8540 -36887.7615 310.5264 -289.5661 -231.6677 350567.8766 -7.7396 -8.6594 PRESSURE: 44413500 62.3007 304.291 -205.251 304.291 462.61 -165.012 -205.251 -165.012 -673.585 GPRESSURE: 44413500 191.392 212.487 -225.004 287.467 447.382 -168.528 -63.3927 -225.038 -805.542 PRESSAVG: 44413500 -34.1916 -24.4316 13.3624 -24.4316 55.9025 9.27251 13.3624 9.27251 17.9674 GPRESSAVG: 44413500 -35.2416 -27.2435 14.8049 -23.3621 56.7318 9.94654 10.8219 10.0397 18.2943 TIMING: 44413500 CPU: 55403.9, 0.00973558/step Wall: 55403.9, 0.00973558/step, 15.1077 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44413500 1872.0896 10417.1186 6885.3687 95.1537 -81426.4351 629.4810 0.0000 0.0000 24434.7577 -37092.4658 310.5201 -61527.2235 -36911.6072 310.3177 -49.5583 -55.5893 350408.3925 13.2261 13.2615 LDB: ============= START OF LOAD BALANCING ============== 55408.1 LDB: ============== END OF LOAD BALANCING =============== 55408.1 LDB: =============== DONE WITH MIGRATION ================ 55408.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55408.5 LDB: Largest compute 2463 load 0.042974 is 13.0% of average load 0.329649 LDB: Average compute 0.012456 is 3.8% of average load 0.329649 LDB: TIME 55408.5 LOAD: AVG 0.329649 MAX 0.357133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55408.5 LOAD: AVG 0.329649 MAX 0.357133 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55408.5 LOAD: AVG 0.329649 MAX 0.348491 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55408.5 LDB: =============== DONE WITH MIGRATION ================ 55408.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44414000 230.174 -4.23445 -464.894 -4.23445 90.1938 -251.105 -464.894 -251.105 573.727 GPRESSURE: 44414000 290.255 160.227 -476.884 -108.954 56.869 -312.072 -373.166 -308.209 666.644 PRESSAVG: 44414000 -76.3189 -25.5235 -26.4029 -25.5235 21.3661 -40.0575 -26.4029 -40.0575 -29.1046 GPRESSAVG: 44414000 -75.7188 -28.0076 -28.5482 -25.8382 22.9014 -39.9529 -25.6368 -40.0606 -29.333 TIMING: 44414000 CPU: 55408.8, 0.00976026/step Wall: 55408.8, 0.00976026/step, 15.1447 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44414000 1949.9816 10341.4266 6867.0341 86.6644 -81316.7360 676.4565 0.0000 0.0000 24477.3966 -36917.7762 311.0619 -61395.1728 -36735.9236 309.9845 298.0316 337.9228 350318.0481 -28.0191 -27.3835 PRESSURE: 44414500 -244.707 58.5787 184.205 58.5787 224.967 -460.002 184.205 -460.002 -346.66 GPRESSURE: 44414500 -150.658 -28.5558 314.419 107.561 113.789 -474.085 138.152 -495.024 -339.569 PRESSAVG: 44414500 -78.6086 -19.0664 29.7858 -19.0664 27.3398 -30.8878 29.7858 -30.8878 -0.593211 GPRESSAVG: 44414500 -80.2625 -19.1576 29.8086 -18.4491 27.525 -31.8695 31.4566 -30.0141 0.701715 TIMING: 44414500 CPU: 55413.7, 0.00965211/step Wall: 55413.7, 0.00965211/step, 14.9755 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44414500 1888.0845 10383.8579 6839.0240 77.7491 -81048.0188 488.8831 0.0000 0.0000 24267.3885 -37103.0317 308.3931 -61370.4202 -36927.7815 310.8468 -122.1336 -125.4791 350801.7642 -17.2873 -17.3452 WRITING COORDINATES TO DCD FILE AT STEP 44415000 WRITING COORDINATES TO RESTART FILE AT STEP 44415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44415000 -86.1121 -5.94921 206.82 -5.94921 293.584 70.795 206.82 70.795 157.12 GPRESSURE: 44415000 -114.321 61.3173 230.842 -196.986 335.976 136.077 112.514 16.9021 204.575 PRESSAVG: 44415000 -35.9941 -13.6203 -15.8081 -13.6203 58.4172 -36.0713 -15.8081 -36.0713 -27.7496 GPRESSAVG: 44415000 -36.4218 -14.8188 -16.1951 -15.1964 58.126 -34.8211 -18.6929 -36.8639 -27.7331 TIMING: 44415000 CPU: 55418.4, 0.00958285/step Wall: 55418.4, 0.00958285/step, 14.8667 hours remaining, 3951.335938 MB of memory 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 1873.4618 10460.2926 6811.3436 105.7132 -81493.9604 702.6745 0.0000 0.0000 24419.6524 -37120.8224 310.3281 -61540.4747 -36948.3419 310.2660 121.5304 142.0763 351307.3841 -1.7755 -2.0096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44415000 WRITING VELOCITIES TO RESTART FILE AT STEP 44415000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 55423.5 LDB: ============== END OF LOAD BALANCING =============== 55423.5 LDB: =============== DONE WITH MIGRATION ================ 55423.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55423.9 LDB: Largest compute 584 load 0.044349 is 13.4% of average load 0.330696 LDB: Average compute 0.012482 is 3.8% of average load 0.330696 LDB: TIME 55423.9 LOAD: AVG 0.330696 MAX 0.354123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55423.9 LOAD: AVG 0.330696 MAX 0.354123 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55423.9 LOAD: AVG 0.330696 MAX 0.350185 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55423.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55423.9 PRESSURE: 44415500 -133.432 -415.871 -15.9296 -415.871 -430.069 257.198 -15.9296 257.198 -299.503 GPRESSURE: 44415500 -192.124 -407.222 -81.1899 -316.826 -338.586 209.657 -122.284 445.34 -264.804 PRESSAVG: 44415500 -31.4545 15.9674 17.4041 15.9674 49.1897 18.4441 17.4041 18.4441 -15.4766 GPRESSAVG: 44415500 -30.8627 16.4559 15.8031 14.2603 48.5817 19.7428 17.8034 18.9013 -15.7831 TIMING: 44415500 CPU: 55423.2, 0.00960614/step Wall: 55423.2, 0.00960613/step, 14.9015 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44415500 1917.4164 10518.2461 6903.5049 88.3784 -81171.9937 635.3118 0.0000 0.0000 24209.4503 -36899.6858 307.6568 -61109.1362 -36735.2082 310.4253 -287.6681 -265.1712 351696.9541 0.7529 0.6453 PRESSURE: 44416000 -502.031 249.714 -224.686 249.714 -111.288 -15.2776 -224.686 -15.2776 515.788 GPRESSURE: 44416000 -506.611 260.585 -277.385 -24.9267 -48.5597 70.943 -234.508 -64.8786 598.19 PRESSAVG: 44416000 17.4806 -32.328 -93.4345 -32.328 11.5326 23.4777 -93.4345 23.4777 6.62491 GPRESSAVG: 44416000 17.8924 -32.2911 -93.2219 -33.6768 10.8523 23.5556 -94.1765 20.8212 8.25873 TIMING: 44416000 CPU: 55428.1, 0.00961771/step Wall: 55428.1, 0.00961771/step, 14.9181 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44416000 1871.1737 10411.5282 6865.5849 109.0856 -81406.9595 684.5803 0.0000 0.0000 24438.9918 -37026.0150 310.5739 -61465.0068 -36845.4840 310.7681 -32.5104 14.3398 351363.2708 11.8794 12.3345 PRESSURE: 44416500 -159.027 168.523 40.8915 168.523 157.101 168.829 40.8915 168.829 -483.845 GPRESSURE: 44416500 -55.8102 172.564 -0.111941 321.605 195.352 178.169 -15.7409 185.546 -518.333 PRESSAVG: 44416500 -6.68818 29.0107 -15.0628 29.0107 36.8652 -3.15439 -15.0628 -3.15439 -1.49634 GPRESSAVG: 44416500 -8.2428 28.2037 -15.5929 29.1873 36.1745 -2.18664 -13.3891 -2.18385 -0.953608 TIMING: 44416500 CPU: 55432.9, 0.00964344/step Wall: 55432.9, 0.00964344/step, 14.9567 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44416500 1891.5379 10350.5453 6915.3174 91.9482 -81541.3095 563.3620 0.0000 0.0000 24461.3024 -37267.2964 310.8574 -61728.5988 -37087.1212 309.3506 -161.9236 -126.2640 349941.8513 9.5602 8.9927 LDB: ============= START OF LOAD BALANCING ============== 55438.9 LDB: ============== END OF LOAD BALANCING =============== 55438.9 LDB: =============== DONE WITH MIGRATION ================ 55438.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55439.3 LDB: Largest compute 2515 load 0.040007 is 12.1% of average load 0.329675 LDB: Average compute 0.012479 is 3.8% of average load 0.329675 LDB: TIME 55439.3 LOAD: AVG 0.329675 MAX 0.356409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55439.3 LOAD: AVG 0.329675 MAX 0.356409 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55439.3 LOAD: AVG 0.329675 MAX 0.347507 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55439.3 LDB: =============== DONE WITH MIGRATION ================ 55439.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44417000 -164.578 -84.0618 -28.7799 -84.0618 -51.1947 -120.516 -28.7799 -120.516 45.8329 GPRESSURE: 44417000 49.2308 -136.995 37.2626 -84.6985 -112.375 -119.923 -172.993 -214.228 0.549309 PRESSAVG: 44417000 -72.6734 -16.6361 -11.2914 -16.6361 81.1594 11.6678 -11.2914 11.6678 -24.963 GPRESSAVG: 44417000 -73.1748 -15.2349 -12.0986 -18.2881 83.3917 12.6157 -13.3056 10.3744 -26.5493 TIMING: 44417000 CPU: 55437.7, 0.00961101/step Wall: 55437.7, 0.00961101/step, 14.9051 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44417000 1913.2846 10395.0251 6888.4994 99.1196 -81714.0370 609.0156 0.0000 0.0000 24298.1227 -37510.9699 308.7837 -61809.0926 -37336.1425 308.2173 -56.6466 -20.8649 349676.8486 -5.4923 -5.4441 PRESSURE: 44417500 -31.029 209.196 -14.6419 209.196 -205.833 384.289 -14.6419 384.289 17.0041 GPRESSURE: 44417500 -165.893 230.907 16.0987 187.498 -149.043 344.787 36.2654 339.436 135.183 PRESSAVG: 44417500 -52.1167 -47.1838 9.38773 -47.1838 52.6589 -17.018 9.38773 -17.018 20.0447 GPRESSAVG: 44417500 -52.7649 -46.733 8.6053 -45.0868 52.4572 -18.1399 7.54998 -15.344 21.7626 TIMING: 44417500 CPU: 55442.6, 0.00974041/step Wall: 55442.6, 0.00974041/step, 15.1044 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44417500 1882.5225 10399.2438 6917.3500 95.9355 -81434.7879 359.0908 0.0000 0.0000 24370.3800 -37410.2651 309.7020 -61780.6451 -37232.9236 309.1909 -73.2860 -59.9178 349608.8115 6.8623 7.1516 PRESSURE: 44418000 47.5621 -179.993 -489.634 -179.993 -456.745 -43.7592 -489.634 -43.7592 174.209 GPRESSURE: 44418000 69.2546 -132.395 -391.994 -255.062 -492.337 -69.6457 -414.68 132.372 261.852 PRESSAVG: 44418000 -49.1624 53.9679 32.7348 53.9679 19.129 -11.8618 32.7348 -11.8618 -35.3771 GPRESSAVG: 44418000 -49.2016 54.1585 31.2533 51.8742 18.9754 -10.4843 33.6544 -10.572 -35.5372 TIMING: 44418000 CPU: 55447.4, 0.00970027/step Wall: 55447.4, 0.00970027/step, 15.0408 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44418000 1865.8292 10502.2847 6905.7820 87.3200 -81553.2083 698.7590 0.0000 0.0000 24418.8451 -37074.3883 310.3179 -61493.2334 -36893.7695 310.4999 -78.3248 -53.7435 350368.6005 -21.8035 -21.9211 PRESSURE: 44418500 -257.191 -203.726 -245.895 -203.726 -148.094 108.126 -245.895 108.126 274.786 GPRESSURE: 44418500 -362.485 -167.13 -199.329 -120.315 6.73186 156.224 -173.877 155.114 281.301 PRESSAVG: 44418500 -20.3124 33.4264 4.13879 33.4264 24.6174 -8.21689 4.13879 -8.21689 -0.669639 GPRESSAVG: 44418500 -21.331 32.1987 3.8633 32.7447 26.2504 -8.54915 2.32732 -8.70148 -0.128358 TIMING: 44418500 CPU: 55452.3, 0.00974584/step Wall: 55452.3, 0.00974584/step, 15.1101 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44418500 1895.8481 10467.4816 6884.1593 81.6660 -81506.2556 530.6008 0.0000 0.0000 24356.3711 -37290.1288 309.5239 -61646.4999 -37109.2251 310.1635 -43.4996 -24.8174 349927.3647 1.2118 1.5970 LDB: ============= START OF LOAD BALANCING ============== 55454.5 LDB: ============== END OF LOAD BALANCING =============== 55454.5 LDB: =============== DONE WITH MIGRATION ================ 55454.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55454.9 LDB: Largest compute 892 load 0.042375 is 12.8% of average load 0.330752 LDB: Average compute 0.012477 is 3.8% of average load 0.330752 LDB: TIME 55454.9 LOAD: AVG 0.330752 MAX 0.368464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55454.9 LOAD: AVG 0.330752 MAX 0.368464 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55454.9 LOAD: AVG 0.330752 MAX 0.350008 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55454.9 LDB: =============== DONE WITH MIGRATION ================ 55454.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44419000 8.26576 -75.5178 110.554 -75.5178 -102.375 -268.915 110.554 -268.915 391.201 GPRESSURE: 44419000 87.1462 -105.622 119.501 -42.5798 -46.6995 -178.863 0.45237 -184.371 300.185 PRESSAVG: 44419000 26.2003 -22.6241 -12.2606 -22.6241 5.0632 46.4898 -12.2606 46.4898 -1.82537 GPRESSAVG: 44419000 27.0311 -23.2026 -10.8097 -23.1236 4.20913 47.7109 -13.583 46.6257 -3.49758 TIMING: 44419000 CPU: 55457.2, 0.00978186/step Wall: 55457.2, 0.00978186/step, 15.1646 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44419000 1927.3740 10319.2772 6931.8919 90.1976 -81487.1165 594.3055 0.0000 0.0000 24446.6393 -37177.4311 310.6711 -61624.0704 -37002.1857 309.8489 99.0308 113.5438 348882.4737 9.8127 9.2475 PRESSURE: 44419500 65.5545 503.525 31.0089 503.525 109.703 137.992 31.0089 137.992 14.5585 GPRESSURE: 44419500 75.3929 476.98 22.417 528.298 129.178 82.0567 -227.113 226.273 6.60085 PRESSAVG: 44419500 20.9834 38.8152 7.41669 38.8152 17.4439 19.7425 7.41669 19.7425 -20.0271 GPRESSAVG: 44419500 20.1633 39.508 8.4557 38.3385 17.1642 20.3453 6.97006 20.1879 -19.8932 TIMING: 44419500 CPU: 55462, 0.00969779/step Wall: 55462, 0.00969779/step, 15.0329 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44419500 1876.3650 10233.4063 6853.7419 81.0740 -81371.6040 521.8844 0.0000 0.0000 24535.4814 -37269.6510 311.8001 -61805.1324 -37096.8123 310.2291 63.2718 70.3905 349664.6733 6.1334 5.8114 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 -197.759 -164.399 -7.50669 -164.399 -31.1041 -235.326 -7.50669 -235.326 407.727 GPRESSURE: 44420000 -218.076 -213.74 10.4036 -127.032 95.1169 -374.576 58.332 -319.307 331.282 PRESSAVG: 44420000 1.92955 11.9705 40.5579 11.9705 -5.35008 -45.3605 40.5579 -45.3605 -19.1467 GPRESSAVG: 44420000 0.942848 12.247 40.7292 11.2688 -4.21963 -45.4651 42.4506 -45.1008 -18.4018 TIMING: 44420000 CPU: 55466.9, 0.00976983/step Wall: 55466.9, 0.00976983/step, 15.1432 hours remaining, 3951.335938 MB of memory 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 1905.9486 10350.9174 6913.7186 99.7220 -81304.4109 416.6491 0.0000 0.0000 24437.9787 -37179.4765 310.5610 -61617.4552 -37006.4611 309.4749 59.6213 69.4407 349074.0044 -7.5224 -7.2262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44420000 LDB: ============= START OF LOAD BALANCING ============== 55470.1 LDB: ============== END OF LOAD BALANCING =============== 55470.1 LDB: =============== DONE WITH MIGRATION ================ 55470.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55470.5 LDB: Largest compute 95 load 0.041191 is 12.5% of average load 0.329704 LDB: Average compute 0.012521 is 3.8% of average load 0.329704 LDB: TIME 55470.5 LOAD: AVG 0.329704 MAX 0.356624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55470.5 LOAD: AVG 0.329704 MAX 0.356624 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55470.5 LOAD: AVG 0.329704 MAX 0.348761 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55470.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55470.5 PRESSURE: 44420500 49.7232 -244.175 -22.1898 -244.175 -188.473 -97.8076 -22.1898 -97.8076 -288.831 GPRESSURE: 44420500 47.9266 -81.0085 -70.2991 -196.881 -191.052 -205.514 12.4668 73.9732 -196.098 PRESSAVG: 44420500 -72.1246 -33.6206 45.6579 -33.6206 81.2742 -29.522 45.6579 -29.522 -12.2952 GPRESSAVG: 44420500 -70.9179 -34.7685 46.9893 -37.2739 80.6097 -30.3489 44.7185 -29.8932 -11.9869 TIMING: 44420500 CPU: 55471.8, 0.00977678/step Wall: 55471.8, 0.00977678/step, 15.1527 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44420500 1912.3770 10512.3990 6873.1720 93.8908 -81025.9183 312.7265 0.0000 0.0000 24263.6579 -37057.6951 308.3457 -61321.3530 -36884.7584 310.4101 -142.5269 -113.0747 349800.2060 -1.0485 -0.7650 PRESSURE: 44421000 -24.241 -296.212 -121.665 -296.212 -188.315 -533.916 -121.665 -533.916 314.871 GPRESSURE: 44421000 12.8059 -55.8018 -135.889 -207.951 -207.636 -693.334 -65.8501 -241.795 277.61 PRESSAVG: 44421000 -17.0489 -23.5935 -41.9313 -23.5935 17.844 -41.3361 -41.9313 -41.3361 34.1673 GPRESSAVG: 44421000 -17.6007 -23.7016 -43.9392 -22.4152 19.9492 -41.3209 -42.1818 -39.0923 34.7482 TIMING: 44421000 CPU: 55476.6, 0.00965145/step Wall: 55476.6, 0.00965144/step, 14.9571 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44421000 1960.5579 10471.6744 6840.8870 80.9338 -81647.6052 690.8175 0.0000 0.0000 24397.8773 -37204.8573 310.0514 -61602.7346 -37031.7165 310.2244 34.1050 27.5932 349289.2676 11.6541 12.3656 PRESSURE: 44421500 -427.995 -116.474 -3.52197 -116.474 -49.9831 -305.116 -3.52197 -305.116 920.734 GPRESSURE: 44421500 -292.503 -81.1341 146.546 -135.835 -60.9865 -186.463 -96.2762 -403.14 799.932 PRESSAVG: 44421500 -39.1214 -4.91483 -1.99399 -4.91483 -8.96468 -87.0831 -1.99399 -87.0831 17.4177 GPRESSAVG: 44421500 -38.6515 -5.91776 -3.16955 -3.72892 -10.5655 -88.1741 -1.87888 -89.8631 17.6027 TIMING: 44421500 CPU: 55481.5, 0.00970199/step Wall: 55481.5, 0.00970199/step, 15.034 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44421500 1921.6432 10556.6876 6942.8199 83.6002 -81465.2286 476.5964 0.0000 0.0000 24182.0085 -37301.8729 307.3081 -61483.8814 -37137.7138 310.0819 147.5854 148.8142 348891.0570 -10.2228 -10.5381 LDB: ============= START OF LOAD BALANCING ============== 55485.6 LDB: ============== END OF LOAD BALANCING =============== 55485.6 LDB: =============== DONE WITH MIGRATION ================ 55485.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55486 LDB: Largest compute 2515 load 0.046191 is 14.0% of average load 0.329773 LDB: Average compute 0.012487 is 3.8% of average load 0.329773 LDB: TIME 55486 LOAD: AVG 0.329773 MAX 0.356714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55486 LOAD: AVG 0.329773 MAX 0.356714 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55486 LOAD: AVG 0.329773 MAX 0.348625 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55486 LDB: =============== DONE WITH MIGRATION ================ 55486 Info: useSync: 1 useProxySync: 0 PRESSURE: 44422000 544.237 106.112 -12.315 106.112 206.937 58.7164 -12.315 58.7164 143.002 GPRESSURE: 44422000 478.74 22.2032 -59.7129 180.527 249.958 147.603 51.2152 74.7172 224.247 PRESSAVG: 44422000 -34.7454 20.5281 45.1442 20.5281 17.5282 -5.9203 45.1442 -5.9203 16.4494 GPRESSAVG: 44422000 -34.4973 18.8798 45.934 20.3477 17.6849 -6.30479 45.3295 -8.36088 17.3263 TIMING: 44422000 CPU: 55486.3, 0.00972376/step Wall: 55486.3, 0.00972376/step, 15.0664 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44422000 1944.8664 10514.3774 6911.6832 83.7188 -81620.0796 509.9570 0.0000 0.0000 24204.8155 -37450.6613 307.5979 -61655.4768 -37268.3820 308.8981 298.0585 317.6484 348943.9059 -0.2559 0.1713 PRESSURE: 44422500 654.53 -35.4382 140.59 -35.4382 -80.3292 -166.251 140.59 -166.251 -91.9517 GPRESSURE: 44422500 616.85 -51.1365 210.12 -96.5971 -113.759 -163.146 70.2219 -67.5053 -30.7046 PRESSAVG: 44422500 -27.9124 38.5246 100.666 38.5246 39.1303 7.89375 100.666 7.89375 -13.8718 GPRESSAVG: 44422500 -27.6628 39.944 99.8231 40.0317 37.0216 6.91256 101.91 10.1276 -12.6927 TIMING: 44422500 CPU: 55491.2, 0.00973419/step Wall: 55491.2, 0.00973419/step, 15.0812 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44422500 1891.9920 10352.6160 6948.2753 96.6258 -81497.2989 679.9812 0.0000 0.0000 24339.0629 -37188.7456 309.3040 -61527.8084 -36999.6051 309.5590 160.7496 157.4621 349738.6712 -0.8846 -1.1113 PRESSURE: 44423000 -42.3072 -123.124 183.439 -123.124 83.1537 205.099 183.439 205.099 -424.172 GPRESSURE: 44423000 125.702 -63.4412 165.296 -197.972 -52.4054 184.896 35.3413 96.4375 -449.917 PRESSAVG: 44423000 -31.1029 37.6805 39.282 37.6805 22.6096 14.7739 39.282 14.7739 -10.8409 GPRESSAVG: 44423000 -30.17 37.4781 38.5428 37.9014 24.2027 15.9239 38.2334 15.4782 -10.9006 TIMING: 44423000 CPU: 55496.1, 0.0097176/step Wall: 55496.1, 0.0097176/step, 15.0542 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44423000 1869.5910 10387.5603 6850.9020 96.3846 -81402.2148 681.1468 0.0000 0.0000 24330.6060 -37186.0240 309.1965 -61516.6300 -37015.8261 309.5515 -127.7752 -125.5402 349533.5088 -6.4447 -5.6226 LDB: ============= START OF LOAD BALANCING ============== 55501.1 LDB: ============== END OF LOAD BALANCING =============== 55501.1 LDB: =============== DONE WITH MIGRATION ================ 55501.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55501.5 LDB: Largest compute 95 load 0.041556 is 12.5% of average load 0.331339 LDB: Average compute 0.012490 is 3.8% of average load 0.331339 LDB: TIME 55501.5 LOAD: AVG 0.331339 MAX 0.356457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55501.5 LOAD: AVG 0.331339 MAX 0.356457 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55501.5 LOAD: AVG 0.331339 MAX 0.350734 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55501.5 LDB: =============== DONE WITH MIGRATION ================ 55501.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44423500 266.705 -162.021 144.764 -162.021 209.66 -344.594 144.764 -344.594 447.335 GPRESSURE: 44423500 201.893 -144.368 48.9078 -43.0964 271.059 -391.833 269.884 -213.086 515.43 PRESSAVG: 44423500 0.0621976 -37.0505 12.0467 -37.0505 73.7853 -3.63854 12.0467 -3.63854 22.683 GPRESSAVG: 44423500 -0.0194969 -36.4912 12.9428 -38.0065 72.7795 -2.57972 11.985 -4.48469 22.9972 TIMING: 44423500 CPU: 55500.9, 0.00972302/step Wall: 55500.9, 0.00972302/step, 15.0612 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44423500 1900.7800 10432.8113 6856.6416 106.8555 -81465.6929 640.6069 0.0000 0.0000 24406.3874 -37121.6101 310.1595 -61527.9975 -36942.1274 309.4493 307.9000 329.4606 350170.3451 32.1769 31.9191 PRESSURE: 44424000 -23.2744 -84.0446 -194.35 -84.0446 -48.4546 258.1 -194.35 258.1 -638.483 GPRESSURE: 44424000 -128.33 16.7391 -42.8844 -145.647 -200.759 245.231 70.4696 273.045 -399.093 PRESSAVG: 44424000 -35.714 -54.2272 55.894 -54.2272 7.56664 -9.93663 55.894 -9.93663 -20.9932 GPRESSAVG: 44424000 -35.0634 -54.2043 58.3108 -51.1424 6.66173 -10.7049 57.4813 -9.258 -21.9508 TIMING: 44424000 CPU: 55505.8, 0.00970438/step Wall: 55505.8, 0.00970438/step, 15.031 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44424000 1889.1447 10407.0903 6880.1379 94.5688 -81120.9525 343.0455 0.0000 0.0000 24456.2133 -37050.7521 310.7927 -61506.9653 -36866.3091 310.7164 -236.7374 -242.7275 349802.6611 -16.3802 -16.7842 PRESSURE: 44424500 273.81 429.128 240.648 429.128 251.835 185.287 240.648 185.287 398.519 GPRESSURE: 44424500 451.91 305.738 162.168 294.857 126.438 203.236 507.85 -116.027 467.658 PRESSAVG: 44424500 -18.8829 25.8004 15.0073 25.8004 21.4715 7.83382 15.0073 7.83382 14.627 GPRESSAVG: 44424500 -17.666 28.1351 15.3439 25.4929 22.6251 7.96736 15.596 7.36306 14.109 TIMING: 44424500 CPU: 55510.6, 0.00975186/step Wall: 55510.6, 0.00975186/step, 15.1032 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44424500 1872.8412 10316.2574 6826.3249 92.6586 -81535.9532 591.3982 0.0000 0.0000 24573.2232 -37263.2498 312.2797 -61836.4730 -37078.1527 310.9663 308.0550 348.6688 348420.2642 5.7385 6.3560 LDB: ============= START OF LOAD BALANCING ============== 55516.7 LDB: ============== END OF LOAD BALANCING =============== 55516.7 LDB: =============== DONE WITH MIGRATION ================ 55516.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55517.1 LDB: Largest compute 139 load 0.042342 is 12.8% of average load 0.330774 LDB: Average compute 0.012491 is 3.8% of average load 0.330774 LDB: TIME 55517.1 LOAD: AVG 0.330774 MAX 0.358477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55517.1 LOAD: AVG 0.330774 MAX 0.358477 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55517.1 LOAD: AVG 0.330774 MAX 0.349253 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55517.1 LDB: =============== DONE WITH MIGRATION ================ 55517.1 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 -669.48 17.4536 50.2991 17.4536 117.667 168.499 50.2991 168.499 -240.55 GPRESSURE: 44425000 -528.529 -135.79 155.968 40.4408 -35.4955 214.003 -81.0029 225.945 -176.797 PRESSAVG: 44425000 -94.6626 -48.4627 31.8376 -48.4627 21.6248 -29.4862 31.8376 -29.4862 -28.2936 GPRESSAVG: 44425000 -92.1017 -49.8616 30.222 -48.0361 21.6013 -30.9804 30.8432 -28.1993 -28.3519 TIMING: 44425000 CPU: 55515.5, 0.00980986/step Wall: 55515.5, 0.00980987/step, 15.1917 hours remaining, 3951.335938 MB of memory 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 1913.1613 10520.1053 6918.3635 99.3225 -81585.0227 537.4175 0.0000 0.0000 24433.7076 -37162.9449 310.5067 -61596.6525 -36977.0357 310.3816 -264.1206 -246.9403 349578.0286 -33.7771 -32.9508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44425000 PRESSURE: 44425500 -520.395 337.825 -370.135 337.825 135.989 349.564 -370.135 349.564 -2.3991 GPRESSURE: 44425500 -508.49 245.75 -333.429 465.808 143.274 343.685 -227.471 418.691 47.6122 PRESSAVG: 44425500 -66.2205 -103.36 40.6502 -103.36 45.0071 51.4062 40.6502 51.4062 -36.3684 GPRESSAVG: 44425500 -67.5223 -101.804 43.7983 -101.974 45.4008 52.0748 40.2655 50.9345 -34.9962 TIMING: 44425500 CPU: 55520.4, 0.00969479/step Wall: 55520.4, 0.00969479/step, 15.0121 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44425500 1905.5365 10479.1047 6915.0027 85.5978 -81414.6262 488.2934 0.0000 0.0000 24735.9085 -36805.1827 314.3471 -61541.0912 -36623.6146 312.0506 -128.9348 -105.8681 350890.4262 -19.1939 -19.0392 PRESSURE: 44426000 418.178 -128.599 -97.0241 -128.599 -21.3955 -180.395 -97.0241 -180.395 314.708 GPRESSURE: 44426000 486.444 -126.315 -102.732 -90.6856 -26.5311 -138.482 47.0169 79.2795 336.849 PRESSAVG: 44426000 -16.6613 -62.0632 -31.1525 -62.0632 -31.6501 8.05676 -31.1525 8.05676 33.2538 GPRESSAVG: 44426000 -16.8163 -62.2242 -30.0546 -63.5715 -33.41 9.54331 -28.9993 9.17955 32.5391 TIMING: 44426000 CPU: 55525.2, 0.00969225/step Wall: 55525.2, 0.00969225/step, 15.0068 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44426000 1889.1368 10564.8584 6905.2154 95.7989 -81729.2535 823.8567 0.0000 0.0000 24366.0131 -37084.3743 309.6465 -61450.3875 -36908.9300 311.4755 237.1636 265.5874 349480.2178 -5.0192 -5.8957 PRESSURE: 44426500 337.162 -359.187 33.2689 -359.187 -72.5349 360.786 33.2689 360.786 439.955 GPRESSURE: 44426500 419.681 -320.993 -165.395 -294.531 -70.6848 253.124 40.1384 343.185 422.447 PRESSAVG: 44426500 33.7548 19.9956 -48.3714 19.9956 -24.0571 -58.1045 -48.3714 -58.1045 21.0858 GPRESSAVG: 44426500 32.9229 20.1918 -47.6321 18.7754 -25.0831 -58.5116 -49.5521 -58.9492 21.2105 TIMING: 44426500 CPU: 55530.1, 0.00976146/step Wall: 55530.1, 0.00976146/step, 15.1126 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44426500 1925.6175 10450.4479 6881.7159 86.8742 -81978.8927 988.3024 0.0000 0.0000 24406.6503 -37239.2844 310.1629 -61645.9347 -37062.4493 311.2621 234.8606 257.1478 349424.6398 10.2611 9.6835 LDB: ============= START OF LOAD BALANCING ============== 55532.3 LDB: ============== END OF LOAD BALANCING =============== 55532.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55532.3 LDB: ============= START OF LOAD BALANCING ============== 55532.7 LDB: Largest compute 2515 load 0.044116 is 13.4% of average load 0.329382 LDB: Average compute 0.012479 is 3.8% of average load 0.329382 LDB: TIME 55532.7 LOAD: AVG 0.329382 MAX 0.352926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55532.7 LOAD: AVG 0.329382 MAX 0.352926 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55532.7 LOAD: AVG 0.329382 MAX 0.348902 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55532.7 LDB: =============== DONE WITH MIGRATION ================ 55532.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44427000 240.893 -219.986 -59.3043 -219.986 -257.661 12.8732 -59.3043 12.8732 194.916 GPRESSURE: 44427000 259.568 -268.958 42.5704 -171.586 -200.887 -65.4527 61.3605 67.7945 191.383 PRESSAVG: 44427000 15.5254 -7.37319 8.79496 -7.37319 6.37396 -66.6034 8.79496 -66.6034 12.4213 GPRESSAVG: 44427000 15.0644 -7.10155 9.25532 -7.55866 6.00483 -67.8047 10.5269 -65.4926 10.9973 TIMING: 44427000 CPU: 55535, 0.00976528/step Wall: 55535, 0.00976528/step, 15.1172 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44427000 1962.0627 10469.2275 6812.4994 95.8379 -81569.6207 638.6214 0.0000 0.0000 24306.2732 -37285.0985 308.8873 -61591.3718 -37109.8584 309.9648 59.3829 83.3548 350129.8661 11.4402 10.6888 PRESSURE: 44427500 68.7716 304.153 111.15 304.153 -378.778 38.7907 111.15 38.7907 -75.3909 GPRESSURE: 44427500 122.763 321.351 -17.5122 281.756 -353.822 -149.221 -21.2608 -63.4429 -82.7158 PRESSAVG: 44427500 -37.7382 -10.1437 25.5127 -10.1437 50.2573 -5.91478 25.5127 -5.91478 19.4101 GPRESSAVG: 44427500 -38.2654 -9.01564 25.7205 -10.579 49.1738 -7.20224 22.9042 -4.87294 20.6947 TIMING: 44427500 CPU: 55539.9, 0.00972976/step Wall: 55539.9, 0.00972976/step, 15.0609 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44427500 1878.4855 10511.4651 6914.0197 84.6229 -81591.2017 635.1102 0.0000 0.0000 24488.6655 -37078.8327 311.2051 -61567.4982 -36898.8071 311.0617 -128.4658 -104.5916 349398.6589 10.6431 10.5344 PRESSURE: 44428000 55.4073 321.575 20.1301 321.575 174.335 415.058 20.1301 415.058 289.354 GPRESSURE: 44428000 215.703 85.358 106.614 178.123 205.753 456.948 -235.991 311.727 225.499 PRESSAVG: 44428000 -7.9823 24.8569 11.9902 24.8569 46.5278 -17.0802 11.9902 -17.0802 34.5921 GPRESSAVG: 44428000 -7.77838 22.224 9.37832 26.1455 47.4285 -13.738 12.9083 -20.2181 34.9184 TIMING: 44428000 CPU: 55544.7, 0.00969059/step Wall: 55544.7, 0.0096906/step, 14.9989 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44428000 1950.4402 10367.0419 6868.4694 80.0842 -81540.3730 900.2153 0.0000 0.0000 24487.2639 -36886.8580 311.1873 -61374.1220 -36712.2013 311.9660 173.0319 215.6516 350722.4514 24.3792 24.8562 LDB: ============= START OF LOAD BALANCING ============== 55547.9 LDB: ============== END OF LOAD BALANCING =============== 55547.9 LDB: =============== DONE WITH MIGRATION ================ 55547.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55548.3 LDB: Largest compute 2515 load 0.045463 is 13.8% of average load 0.329458 LDB: Average compute 0.012447 is 3.8% of average load 0.329458 LDB: TIME 55548.3 LOAD: AVG 0.329458 MAX 0.36015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55548.3 LOAD: AVG 0.329458 MAX 0.36015 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55548.3 LOAD: AVG 0.329458 MAX 0.348896 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55548.3 LDB: =============== DONE WITH MIGRATION ================ 55548.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44428500 18.2191 -54.9055 36.3229 -54.9055 -310.212 98.2377 36.3229 98.2377 298.16 GPRESSURE: 44428500 -2.34362 81.6144 87.1391 60.7186 -245.999 6.88435 -89.7776 97.5699 331.958 PRESSAVG: 44428500 -28.3384 19.386 21.0761 19.386 21.6109 21.1422 21.0761 21.1422 9.02917 GPRESSAVG: 44428500 -28.5618 20.7109 20.5876 17.3276 22.7219 19.9946 19.0596 20.9324 7.69456 TIMING: 44428500 CPU: 55549.6, 0.00972652/step Wall: 55549.6, 0.00972652/step, 15.0531 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44428500 1866.1578 10511.3375 6837.1746 84.8925 -81112.5121 361.0815 0.0000 0.0000 24404.9273 -37046.9409 310.1410 -61451.8682 -36866.4684 311.4494 2.0558 27.8718 351979.4056 0.7672 0.6182 PRESSURE: 44429000 -313.287 162.876 -549.972 162.876 102.668 -261.944 -549.972 -261.944 120.11 GPRESSURE: 44429000 -266.129 85.1509 -589.209 -120.456 42.9879 -160.092 -261.753 16.1302 187.809 PRESSAVG: 44429000 7.43157 15.3732 -4.99868 15.3732 8.63388 12.4344 -4.99868 12.4344 16.4731 GPRESSAVG: 44429000 7.80881 13.5933 -3.89152 15.5491 7.80906 11.4221 -3.03748 13.2917 15.8979 TIMING: 44429000 CPU: 55554.4, 0.00973731/step Wall: 55554.4, 0.00973732/step, 15.0685 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44429000 1952.6786 10423.6982 6861.5029 92.0399 -81371.0987 450.2059 0.0000 0.0000 24537.8382 -37053.1349 311.8300 -61590.9731 -36873.2843 310.9247 -30.1699 -11.7776 350784.1634 10.8462 10.5053 PRESSURE: 44429500 233.117 -157.898 -109.963 -157.898 -34.9413 118.892 -109.963 118.892 -119.182 GPRESSURE: 44429500 119.175 -187.756 -16.036 17.4291 50.6782 -3.10852 -72.3992 346.732 -73.675 PRESSAVG: 44429500 -30.578 -10.9654 -15.507 -10.9654 19.9103 -3.41487 -15.507 -3.41487 0.808061 GPRESSAVG: 44429500 -32.0414 -11.4639 -16.4251 -10.8239 22.3285 -2.91971 -14.0928 -3.15671 2.23534 TIMING: 44429500 CPU: 55559.3, 0.00972245/step Wall: 55559.3, 0.00972245/step, 15.0441 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44429500 1866.8300 10441.0248 6824.9654 103.8908 -81276.9954 581.8748 0.0000 0.0000 24342.5395 -37115.8701 309.3482 -61458.4095 -36951.6149 309.8877 26.3312 32.0594 351485.2037 -3.2866 -2.4925 LDB: ============= START OF LOAD BALANCING ============== 55563.5 LDB: ============== END OF LOAD BALANCING =============== 55563.5 LDB: =============== DONE WITH MIGRATION ================ 55563.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55563.8 LDB: Largest compute 2504 load 0.043973 is 13.3% of average load 0.330337 LDB: Average compute 0.012472 is 3.8% of average load 0.330337 LDB: TIME 55563.8 LOAD: AVG 0.330337 MAX 0.358361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55563.9 LOAD: AVG 0.330337 MAX 0.358361 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55563.9 LOAD: AVG 0.330337 MAX 0.348212 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55563.9 LDB: =============== DONE WITH MIGRATION ================ 55563.9 Info: useSync: 1 useProxySync: 0 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 -306.073 346.259 88.8269 346.259 118.152 -98.1083 88.8269 -98.1083 207.174 GPRESSURE: 44430000 -211.49 190.143 -0.223257 253.377 212.378 -174.694 35.743 -40.3114 76.8565 PRESSAVG: 44430000 -16.366 -27.2722 -31.189 -27.2722 -5.85765 -22.2963 -31.189 -22.2963 -8.8534 GPRESSAVG: 44430000 -15.6344 -26.5794 -32.6018 -29.4123 -4.61447 -22.5899 -33.3344 -22.5701 -8.49825 TIMING: 44430000 CPU: 55564.2, 0.00977789/step Wall: 55564.2, 0.00977789/step, 15.1286 hours remaining, 3951.335938 MB of memory 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 1888.0486 10308.5914 6887.5562 92.4972 -81813.3740 851.8218 0.0000 0.0000 24511.8307 -37273.0280 311.4995 -61784.8587 -37098.4510 310.4098 6.4173 25.9148 350988.0794 -10.3590 -9.5824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44430000 PRESSURE: 44430500 641.003 -105.554 -253.586 -105.554 275.242 -305.367 -253.586 -305.367 -335.871 GPRESSURE: 44430500 515.575 -129.744 -231.204 57.1934 412.929 -148.124 -226.62 -307.037 -289.986 PRESSAVG: 44430500 8.88562 1.8844 1.31306 1.8844 47.4276 -52.8675 1.31306 -52.8675 -3.25945 GPRESSAVG: 44430500 8.54565 1.76621 1.34556 1.99403 47.415 -52.0678 2.3978 -51.4006 -3.11526 TIMING: 44430500 CPU: 55569.1, 0.00973483/step Wall: 55569.1, 0.00973483/step, 15.0606 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44430500 1915.7402 10334.8237 6844.9509 95.0612 -81652.4562 797.8599 0.0000 0.0000 24425.2761 -37238.7442 310.3996 -61664.0203 -37053.6800 309.9282 193.4578 212.8392 349452.6848 17.6846 17.6151 PRESSURE: 44431000 129.518 332.552 -576.151 332.552 478.017 -429.577 -576.151 -429.577 -276.157 GPRESSURE: 44431000 76.5011 394.647 -500.243 236.509 550.74 -481.829 -666.674 -414.706 -273.11 PRESSAVG: 44431000 -12.6433 -11.5145 -46.9424 -11.5145 33.1146 -24.7439 -46.9424 -24.7439 33.6481 GPRESSAVG: 44431000 -12.3545 -10.9463 -47.3112 -12.8395 30.3157 -25.3258 -46.5711 -23.2 35.1124 TIMING: 44431000 CPU: 55573.9, 0.0097247/step Wall: 55573.9, 0.0097247/step, 15.0436 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44431000 1925.6717 10337.1408 6946.5323 85.2608 -81731.7823 722.2867 0.0000 0.0000 24406.6470 -37308.2429 310.1628 -61714.8899 -37128.1008 310.3674 110.4595 118.0436 349866.3041 18.0398 17.6912 LDB: ============= START OF LOAD BALANCING ============== 55579.1 LDB: ============== END OF LOAD BALANCING =============== 55579.1 LDB: =============== DONE WITH MIGRATION ================ 55579.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55579.5 LDB: Largest compute 2515 load 0.042464 is 12.9% of average load 0.329067 LDB: Average compute 0.012496 is 3.8% of average load 0.329067 LDB: TIME 55579.5 LOAD: AVG 0.329067 MAX 0.356434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55579.5 LOAD: AVG 0.329067 MAX 0.356434 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55579.5 LOAD: AVG 0.329067 MAX 0.347934 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55579.5 LDB: =============== DONE WITH MIGRATION ================ 55579.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44431500 593.471 -144.605 20.5112 -144.605 -17.7299 252.748 20.5112 252.748 -367.741 GPRESSURE: 44431500 494.464 -7.46064 -104.407 -119.881 67.9577 331.543 191.416 59.6608 -275.025 PRESSAVG: 44431500 7.07716 15.7148 -74.1645 15.7148 23.4023 -3.49034 -74.1645 -3.49034 10.4535 GPRESSAVG: 44431500 6.10428 14.5903 -73.6324 15.9279 24.6231 -2.6091 -74.2502 -3.97306 10.2211 TIMING: 44431500 CPU: 55578.8, 0.00982333/step Wall: 55578.8, 0.00982333/step, 15.1948 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44431500 1859.0187 10563.8327 6930.6392 96.6373 -81332.4625 641.9125 0.0000 0.0000 24455.9986 -36784.4236 310.7900 -61240.4222 -36610.9917 310.9327 69.3336 95.7987 350673.1183 13.6443 13.6495 PRESSURE: 44432000 -349.402 -149.335 -123.507 -149.335 101.809 -16.2745 -123.507 -16.2745 -739.99 GPRESSURE: 44432000 -374.934 -247.876 -140.872 -241.957 95.7414 70.9844 -82.4401 -276.566 -646.631 PRESSAVG: 44432000 9.72452 -17.8407 -14.2947 -17.8407 -1.42212 -46.9631 -14.2947 -46.9631 -6.84271 GPRESSAVG: 44432000 9.75587 -20.633 -11.7216 -17.2039 -1.41266 -46.7826 -13.7318 -46.9748 -6.44036 TIMING: 44432000 CPU: 55583.7, 0.00971345/step Wall: 55583.7, 0.00971345/step, 15.0235 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44432000 1902.8209 10350.8069 6837.4451 94.9744 -81319.8908 567.2426 0.0000 0.0000 24655.0398 -36911.5610 313.3195 -61566.6009 -36729.2988 311.4210 -329.1944 -308.6079 351220.3268 0.4866 0.6343 PRESSURE: 44432500 267.225 -404.893 3.45277 -404.893 339.928 92.4194 3.45277 92.4194 -285.382 GPRESSURE: 44432500 171.019 -359.911 96.4327 -569.308 506.74 114.986 76.2567 101.778 -271.515 PRESSAVG: 44432500 -51.0698 -41.5773 -7.87872 -41.5773 40.0201 -38.2298 -7.87872 -38.2298 -0.93592 GPRESSAVG: 44432500 -53.0182 -39.8797 -8.58438 -41.6165 39.3807 -37.793 -6.42107 -37.5291 -0.205264 TIMING: 44432500 CPU: 55588.5, 0.00965017/step Wall: 55588.5, 0.00965017/step, 14.9243 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44432500 1979.9456 10463.5989 6915.2477 89.1944 -81404.1821 584.5146 0.0000 0.0000 24511.2288 -36860.4520 311.4919 -61371.6808 -36681.5905 311.4293 107.2573 135.4148 350892.4008 -3.9952 -4.6143 LDB: ============= START OF LOAD BALANCING ============== 55594.6 LDB: ============== END OF LOAD BALANCING =============== 55594.6 LDB: =============== DONE WITH MIGRATION ================ 55594.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55595 LDB: Largest compute 2515 load 0.045063 is 13.7% of average load 0.329501 LDB: Average compute 0.012449 is 3.8% of average load 0.329501 LDB: TIME 55595 LOAD: AVG 0.329501 MAX 0.356515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55595 LOAD: AVG 0.329501 MAX 0.356515 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55595 LOAD: AVG 0.329501 MAX 0.34885 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55595 LDB: =============== DONE WITH MIGRATION ================ 55595 Info: useSync: 1 useProxySync: 0 PRESSURE: 44433000 120.698 157.984 267.828 157.984 115.234 -176.934 267.828 -176.934 -172.542 GPRESSURE: 44433000 151.925 241.312 299.196 143.222 145.142 -199.647 178.394 -126.848 -180.865 PRESSAVG: 44433000 -29.7741 -24.8119 11.2421 -24.8119 58.5085 -31.4948 11.2421 -31.4948 25.3707 GPRESSAVG: 44433000 -30.8374 -24.9632 13.3943 -23.456 58.9381 -34.7583 9.39229 -31.0469 25.4237 TIMING: 44433000 CPU: 55593.4, 0.00970775/step Wall: 55593.4, 0.00970775/step, 15.012 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44433000 1918.7728 10397.1197 6864.0771 91.1188 -81454.4385 661.5846 0.0000 0.0000 24474.7074 -37047.0582 311.0278 -61521.7655 -36868.8078 311.3790 21.1300 38.7343 349485.2196 18.0350 17.8415 PRESSURE: 44433500 395.561 157.823 -389.881 157.823 -360.636 86.4532 -389.881 86.4532 -253.972 GPRESSURE: 44433500 381.661 25.036 -298.472 310.35 -445.114 127.073 -319.921 202.961 -71.6159 PRESSAVG: 44433500 -44.1152 26.0503 -12.0221 26.0503 48.7852 0.0741708 -12.0221 0.0741708 -2.05847 GPRESSAVG: 44433500 -45.1721 26.8882 -13.8516 26.3731 47.9975 0.572947 -10.8114 0.622162 -1.2574 TIMING: 44433500 CPU: 55598.2, 0.00972048/step Wall: 55598.2, 0.00972048/step, 15.0303 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44433500 1940.2069 10454.9995 6822.0834 91.1012 -81928.8620 874.3822 0.0000 0.0000 24579.6417 -37166.4471 312.3613 -61746.0888 -36988.6135 309.6145 -73.0158 -45.0231 350739.4822 0.8705 0.5227 PRESSURE: 44434000 188.854 515.604 371.779 515.604 374.85 191.589 371.779 191.589 608.571 GPRESSURE: 44434000 318.427 269.154 384.975 385.215 456.795 194.708 384.757 182.116 397.376 PRESSAVG: 44434000 -51.9584 5.10535 23.5659 5.10535 14.8501 -14.338 23.5659 -14.338 -20.7317 GPRESSAVG: 44434000 -51.4346 4.62644 21.9258 5.03894 14.5028 -14.421 22.8332 -14.0941 -21.8154 TIMING: 44434000 CPU: 55603.1, 0.0096489/step Wall: 55603.1, 0.0096489/step, 14.9183 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44434000 1913.0486 10531.5098 6908.3252 86.2431 -81535.8839 634.6778 0.0000 0.0000 24473.2351 -36988.8443 311.0091 -61462.0794 -36807.2861 311.2187 390.7586 390.8659 349694.5696 -19.2800 -19.5824 PRESSURE: 44434500 -167.55 264.38 400.1 264.38 11.4332 -20.269 400.1 -20.269 157.612 GPRESSURE: 44434500 -229.41 84.346 422.985 212.808 173.016 22.1749 441.619 -8.4257 148.66 PRESSAVG: 44434500 13.9335 -24.207 -21.9748 -24.207 12.8632 -20.2898 -21.9748 -20.2898 4.60048 GPRESSAVG: 44434500 14.0589 -22.7821 -19.6151 -23.422 11.4147 -20.943 -20.8623 -21.14 3.81651 TIMING: 44434500 CPU: 55607.9, 0.00967887/step Wall: 55607.9, 0.00967887/step, 14.9633 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44434500 1923.8385 10460.9157 6842.9546 105.3898 -81481.2025 684.9279 0.0000 0.0000 24602.8166 -36860.3594 312.6558 -61463.1761 -36685.7952 311.5574 0.4986 30.7552 350693.9744 10.4657 9.7634 LDB: ============= START OF LOAD BALANCING ============== 55610.1 LDB: ============== END OF LOAD BALANCING =============== 55610.1 LDB: =============== DONE WITH MIGRATION ================ 55610.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55610.5 LDB: Largest compute 2515 load 0.044724 is 13.5% of average load 0.330622 LDB: Average compute 0.012473 is 3.8% of average load 0.330622 LDB: TIME 55610.5 LOAD: AVG 0.330622 MAX 0.360647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55610.5 LOAD: AVG 0.330622 MAX 0.360647 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55610.5 LOAD: AVG 0.330622 MAX 0.35015 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55610.5 LDB: =============== DONE WITH MIGRATION ================ 55610.5 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 -48.0637 83.7107 154.898 83.7107 -170.837 -147.198 154.898 -147.198 -101.226 GPRESSURE: 44435000 -26.669 128.049 135.075 98.5544 -109.779 -312.734 44.7754 -120.38 -86.3397 PRESSAVG: 44435000 8.13082 6.30854 44.9404 6.30854 26.3718 -10.967 44.9404 -10.967 -9.24237 GPRESSAVG: 44435000 8.75875 7.03019 44.0669 8.52978 25.0368 -10.6844 45.4804 -10.9249 -8.12188 TIMING: 44435000 CPU: 55612.8, 0.00975255/step Wall: 55612.8, 0.00975255/step, 15.0758 hours remaining, 3951.335938 MB of memory 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 1922.2563 10461.9031 6856.4615 86.2579 -81372.9757 588.3416 0.0000 0.0000 24429.4592 -37028.2961 310.4527 -61457.7553 -36851.3501 311.1539 -106.7086 -74.2626 351437.1144 8.4201 8.5579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44435000 PRESSURE: 44435500 -248.025 56.7389 608.467 56.7389 75.8552 -63.8694 608.467 -63.8694 -278.78 GPRESSURE: 44435500 -200.531 -153.145 578.299 94.9056 -41.4932 -6.14047 476.096 45.1526 -126.716 PRESSAVG: 44435500 -40.2071 6.49216 39.3273 6.49216 25.3569 -18.661 39.3273 -18.661 -9.7448 GPRESSAVG: 44435500 -41.1937 4.10907 37.7634 5.58438 25.1504 -19.9075 38.6232 -19.3095 -9.57702 TIMING: 44435500 CPU: 55617.7, 0.00981409/step Wall: 55617.7, 0.00981409/step, 15.1696 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44435500 1928.2275 10430.9897 6852.6342 101.7256 -81432.0664 433.9220 0.0000 0.0000 24451.5556 -37233.0118 310.7336 -61684.5674 -37055.3777 311.1959 -150.3166 -122.9134 349886.5498 -8.1983 -8.5401 PRESSURE: 44436000 -353.63 109.209 118.518 109.209 -8.37729 162.665 118.518 162.665 639.87 GPRESSURE: 44436000 -161.358 208.493 213.159 100.388 -111.529 124.827 139.262 60.8687 663.182 PRESSAVG: 44436000 -11.9187 -12.7737 14.1157 -12.7737 62.9342 32.9183 14.1157 32.9183 0.71822 GPRESSAVG: 44436000 -10.9336 -11.1112 15.2794 -12.6787 61.9389 34.3229 15.5136 32.1696 -1.05299 TIMING: 44436000 CPU: 55622.5, 0.0096821/step Wall: 55622.5, 0.00968211/step, 14.9642 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44436000 1826.9000 10417.1288 6872.0623 87.7932 -81101.9079 415.7197 0.0000 0.0000 24320.6679 -37161.6359 309.0702 -61482.3038 -36977.8844 309.3404 92.6210 130.0980 349275.7865 17.2446 16.6508 LDB: ============= START OF LOAD BALANCING ============== 55625.7 LDB: ============== END OF LOAD BALANCING =============== 55625.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55625.7 LDB: ============= START OF LOAD BALANCING ============== 55626.1 LDB: Largest compute 2515 load 0.046366 is 14.1% of average load 0.329215 LDB: Average compute 0.012470 is 3.8% of average load 0.329215 LDB: TIME 55626.1 LOAD: AVG 0.329215 MAX 0.358078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55626.1 LOAD: AVG 0.329215 MAX 0.358078 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55626.1 LOAD: AVG 0.329215 MAX 0.348143 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55626.1 LDB: =============== DONE WITH MIGRATION ================ 55626.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44436500 -32.0399 193.715 36.6439 193.715 17.9749 -47.1317 36.6439 -47.1317 -233.919 GPRESSURE: 44436500 29.6429 253.269 170.917 121.252 2.09125 -67.2146 90.3282 -92.6622 -195.25 PRESSAVG: 44436500 -24.6919 9.67896 -54.0444 9.67896 39.0263 39.2813 -54.0444 39.2813 19.3635 GPRESSAVG: 44436500 -25.4568 9.03404 -53.0461 9.7318 37.8416 37.598 -53.1248 39.5712 19.8452 TIMING: 44436500 CPU: 55627.3, 0.00963438/step Wall: 55627.3, 0.00963438/step, 14.8891 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44436500 1910.5520 10446.6464 6879.0958 80.1309 -81561.6792 514.1808 0.0000 0.0000 24382.4797 -37348.5936 309.8557 -61731.0733 -37164.4388 308.8962 -82.6614 -54.5052 350361.3403 11.2326 10.7433 PRESSURE: 44437000 673.151 172.169 73.1786 172.169 782.963 -14.9455 73.1786 -14.9455 350.354 GPRESSURE: 44437000 843.392 194.565 -56.9246 125.779 749.912 -17.2338 154.092 262.837 277.502 PRESSAVG: 44437000 -72.0887 -26.2421 -27.8305 -26.2421 34.0296 2.60856 -27.8305 2.60856 -3.14803 GPRESSAVG: 44437000 -72.9422 -27.7608 -26.7829 -25.6123 34.1535 2.47784 -26.5515 4.97245 -5.15684 TIMING: 44437000 CPU: 55632.2, 0.00963464/step Wall: 55632.2, 0.00963464/step, 14.8882 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44437000 1910.9717 10316.7621 6888.4602 91.1896 -81695.7067 851.2365 0.0000 0.0000 24325.6142 -37311.4726 309.1331 -61637.0868 -37129.4434 309.3664 602.1562 623.6020 350632.7093 -13.7357 -14.6485 PRESSURE: 44437500 -331.617 -168.492 275.649 -168.492 -459.312 -213.955 275.649 -213.955 -741.508 GPRESSURE: 44437500 -301.095 -170.004 167.655 -115.775 -590.111 -214.549 255.101 -289.202 -477.896 PRESSAVG: 44437500 -25.7587 -27.5351 -47.5843 -27.5351 48.9528 3.55562 -47.5843 3.55562 23.3442 GPRESSAVG: 44437500 -23.7426 -27.7495 -47.3432 -29.7645 47.9185 5.61777 -48.1904 2.00865 23.7667 TIMING: 44437500 CPU: 55637, 0.00963452/step Wall: 55637, 0.00963452/step, 14.8867 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44437500 1889.5502 10405.6081 6811.9106 83.0443 -81642.2810 739.1392 0.0000 0.0000 24248.1585 -37464.8702 308.1488 -61713.0287 -37276.6567 309.3100 -510.8124 -456.3674 350999.0558 15.5128 15.9809 LDB: ============= START OF LOAD BALANCING ============== 55641.1 LDB: ============== END OF LOAD BALANCING =============== 55641.1 LDB: =============== DONE WITH MIGRATION ================ 55641.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55641.5 LDB: Largest compute 2515 load 0.043203 is 13.1% of average load 0.329038 LDB: Average compute 0.012477 is 3.8% of average load 0.329038 LDB: TIME 55641.5 LOAD: AVG 0.329038 MAX 0.359095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55641.5 LOAD: AVG 0.329038 MAX 0.359095 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55641.5 LOAD: AVG 0.329038 MAX 0.348594 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55641.5 LDB: =============== DONE WITH MIGRATION ================ 55641.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44438000 -177.09 -17.0503 -246.195 -17.0503 -542.806 169.047 -246.195 169.047 -405.974 GPRESSURE: 44438000 -223.465 -36.9563 -219.863 -87.7696 -466.47 51.0908 -263.839 278.331 -310.111 PRESSAVG: 44438000 0.71963 32.6302 -26.9331 32.6302 -58.6508 64.1188 -26.9331 64.1188 13.7443 GPRESSAVG: 44438000 0.663013 33.2943 -28.6109 34.6806 -57.9804 61.9524 -26.0022 65.5428 12.952 TIMING: 44438000 CPU: 55641.8, 0.00965778/step Wall: 55641.8, 0.00965778/step, 14.9213 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44438000 1905.2353 10484.7329 6851.4386 80.9655 -81358.6627 388.3436 0.0000 0.0000 24190.8149 -37457.1319 307.4200 -61647.9468 -37286.9222 307.9548 -375.2900 -333.3484 350268.5551 -14.7290 -14.7885 PRESSURE: 44438500 -514.648 131.613 -345.142 131.613 -219.484 146.327 -345.142 146.327 134.369 GPRESSURE: 44438500 -526.606 63.939 -384.405 30.1242 -131.282 76.8588 -467.32 344.052 179.659 PRESSAVG: 44438500 -48.2872 -13.6978 -12.5732 -13.6978 5.42774 -29.8245 -12.5732 -29.8245 -12.781 GPRESSAVG: 44438500 -48.0974 -12.8618 -12.7087 -13.611 5.69193 -27.345 -12.4657 -29.9047 -13.9614 TIMING: 44438500 CPU: 55646.7, 0.00970281/step Wall: 55646.7, 0.00970281/step, 14.9895 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44438500 1925.5925 10413.4956 6910.1317 89.5524 -81526.0587 617.3832 0.0000 0.0000 24233.5531 -37336.3502 307.9631 -61569.9033 -37159.7638 309.4522 -199.9210 -159.4099 351960.1156 -18.5468 -18.7890 PRESSURE: 44439000 -359.99 427.769 -394.69 427.769 -107.788 194.131 -394.69 194.131 -525.356 GPRESSURE: 44439000 -177.374 240.208 -360.752 435.123 -177.761 22.7578 -327.648 309.991 -608.711 PRESSAVG: 44439000 15.1943 -23.4532 -8.83747 -23.4532 1.69011 24.6337 -8.83747 24.6337 8.37676 GPRESSAVG: 44439000 14.7834 -27.1071 -9.8373 -21.3242 -0.0287299 26.6092 -7.92175 24.0632 8.89263 TIMING: 44439000 CPU: 55651.5, 0.00971501/step Wall: 55651.5, 0.00971501/step, 15.007 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44439000 1937.5719 10427.1207 6843.6245 88.9787 -81352.1011 530.0386 0.0000 0.0000 24420.8792 -37103.8876 310.3437 -61524.7668 -36924.1233 309.5625 -331.0447 -321.2820 350834.6740 8.4204 7.8824 LDB: ============= START OF LOAD BALANCING ============== 55656.6 LDB: ============== END OF LOAD BALANCING =============== 55656.6 LDB: =============== DONE WITH MIGRATION ================ 55656.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55657 LDB: Largest compute 2515 load 0.047762 is 14.5% of average load 0.330475 LDB: Average compute 0.012505 is 3.8% of average load 0.330475 LDB: TIME 55657 LOAD: AVG 0.330475 MAX 0.357793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55657 LOAD: AVG 0.330475 MAX 0.357793 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55657 LOAD: AVG 0.330475 MAX 0.349631 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55657 LDB: =============== DONE WITH MIGRATION ================ 55657 Info: useSync: 1 useProxySync: 0 PRESSURE: 44439500 -288.232 -425.848 -388.953 -425.848 -323.057 22.7993 -388.953 22.7993 1.99438 GPRESSURE: 44439500 -275.262 -445.404 -279.967 -385.304 -346.843 -120.016 -367.111 -13.758 103.583 PRESSAVG: 44439500 20.1746 -32.4447 -9.43463 -32.4447 -12.7454 5.93987 -9.43463 5.93987 -19.0722 GPRESSAVG: 44439500 18.9166 -32.1316 -8.91242 -34.7727 -13.2603 3.28983 -9.69956 5.57763 -17.5432 TIMING: 44439500 CPU: 55656.4, 0.0097396/step Wall: 55656.4, 0.0097396/step, 15.0436 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44439500 1943.7311 10445.4980 6932.7628 97.5502 -81280.5785 450.9220 0.0000 0.0000 24565.6465 -36844.4679 312.1834 -61410.1145 -36667.3429 310.6162 -203.0981 -172.8409 349361.9288 -3.8810 -3.9623 PRESSURE: 44440000 -390.466 29.5596 -113.962 29.5596 97.113 -19.2774 -113.962 -19.2774 -450.278 GPRESSURE: 44440000 -266.81 38.1637 -9.25397 54.2188 57.5355 -113.007 -29.052 -59.6915 -475.243 PRESSAVG: 44440000 -49.2923 3.45349 -36.8235 3.45349 26.9898 15.5628 -36.8235 15.5628 -3.62429 GPRESSAVG: 44440000 -50.5721 3.37081 -37.4733 3.31901 27.2026 14.6043 -36.691 14.0785 -3.15508 TIMING: 44440000 CPU: 55661.2, 0.00972633/step Wall: 55661.2, 0.00972633/step, 15.0218 hours remaining, 3951.335938 MB of memory 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 1919.5987 10419.4103 6894.9188 97.2072 -81302.2493 575.6631 0.0000 0.0000 24624.5340 -36770.9171 312.9318 -61395.4512 -36594.5651 311.1634 -247.8771 -228.1726 350343.8968 -8.6423 -8.8415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44440000 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: 44440500 -294.845 -280.462 -252.035 -280.462 40.6302 -122.851 -252.035 -122.851 -119.081 GPRESSURE: 44440500 -252.114 -224.67 -230.534 -156.729 101.989 -49.7547 -318.352 -130.526 -176.6 PRESSAVG: 44440500 -34.62 -36.8989 -27.2811 -36.8989 25.0523 15.1384 -27.2811 15.1384 2.62489 GPRESSAVG: 44440500 -36.2027 -37.3406 -29.3357 -36.7229 24.4306 16.2009 -28.1095 17.4341 3.61384 TIMING: 44440500 CPU: 55666.1, 0.00974063/step Wall: 55666.1, 0.00974063/step, 15.0425 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44440500 1964.3895 10453.0569 6868.9212 86.3549 -81160.4272 472.4359 0.0000 0.0000 24596.4593 -36718.8095 312.5750 -61315.2689 -36537.3435 312.3881 -124.4319 -108.9086 351007.4327 -2.3143 -2.7194 LDB: ============= START OF LOAD BALANCING ============== 55672.2 LDB: ============== END OF LOAD BALANCING =============== 55672.2 LDB: =============== DONE WITH MIGRATION ================ 55672.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55672.6 LDB: Largest compute 2515 load 0.045868 is 13.9% of average load 0.329241 LDB: Average compute 0.012478 is 3.8% of average load 0.329241 LDB: TIME 55672.6 LOAD: AVG 0.329241 MAX 0.354281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55672.6 LOAD: AVG 0.329241 MAX 0.354281 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55672.6 LOAD: AVG 0.329241 MAX 0.347361 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55672.6 LDB: =============== DONE WITH MIGRATION ================ 55672.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44441000 -33.4871 -317.573 -404.481 -317.573 -5.94062 179.803 -404.481 179.803 -26.2017 GPRESSURE: 44441000 77.6268 -212.918 -493.784 -146.489 57.2982 132.545 -286.989 43.1517 -147.201 PRESSAVG: 44441000 -15.8878 -17.037 23.8969 -17.037 -0.862561 82.5508 23.8969 82.5508 7.09492 GPRESSAVG: 44441000 -17.3957 -15.4978 23.2216 -15.3391 0.36369 84.3811 24.9462 82.4737 7.127 TIMING: 44441000 CPU: 55671, 0.00971348/step Wall: 55671, 0.00971348/step, 14.9992 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44441000 1891.1743 10433.6561 6839.0521 99.0623 -81273.2448 539.3560 0.0000 0.0000 24568.2224 -36902.7218 312.2162 -61470.9442 -36713.1817 312.2629 -21.8764 -4.0919 349487.2862 -3.2185 -3.3017 PRESSURE: 44441500 -196.212 -20.7921 420.17 -20.7921 -224.061 169.728 420.17 169.728 -171.32 GPRESSURE: 44441500 -207.841 -234.045 491.667 -8.38457 -177.324 226.896 254.775 101.867 -205.932 PRESSAVG: 44441500 3.18993 -55.5235 22.9377 -55.5235 3.81765 20.11 22.9377 20.11 -10.1982 GPRESSAVG: 44441500 1.77077 -54.7605 22.4045 -57.5379 5.40007 21.1585 23.3199 18.3397 -8.73749 TIMING: 44441500 CPU: 55675.8, 0.00968762/step Wall: 55675.8, 0.00968762/step, 14.958 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44441500 1876.9106 10465.8955 6861.7374 99.2114 -81334.1491 504.9610 0.0000 0.0000 24663.1446 -36862.2886 313.4225 -61525.4332 -36681.7606 311.8763 -197.1974 -197.0323 350021.7468 -1.0635 -0.5222 PRESSURE: 44442000 199.407 -186.908 -298.126 -186.908 -51.9776 420.581 -298.126 420.581 169.949 GPRESSURE: 44442000 244.002 -349.077 -205.957 -178.863 -8.13869 321.797 -211.693 400.092 170.591 PRESSAVG: 44442000 -70.7191 -62.4248 11.3557 -62.4248 33.9337 -16.9527 11.3557 -16.9527 7.98623 GPRESSAVG: 44442000 -70.2583 -64.7473 12.9868 -62.4115 34.6201 -15.9852 12.3121 -17.3515 8.53392 TIMING: 44442000 CPU: 55680.7, 0.00972286/step Wall: 55680.7, 0.00972286/step, 15.011 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44442000 1946.4447 10448.2778 6918.4054 89.0790 -81167.7386 467.7796 0.0000 0.0000 24611.1950 -36686.5572 312.7623 -61297.7522 -36514.3499 311.4461 105.7929 135.4851 350707.6134 -9.5997 -9.0348 PRESSURE: 44442500 501.86 -179.319 -57.5619 -179.319 664.727 22.9346 -57.5619 22.9346 -142.782 GPRESSURE: 44442500 441.27 -201.873 -144.559 -132.44 765.075 -78.4867 228.968 52.0005 -101.24 PRESSAVG: 44442500 4.90245 -32.8199 26.6539 -32.8199 31.3782 -33.8588 26.6539 -33.8588 -12.9383 GPRESSAVG: 44442500 4.27215 -32.6203 25.6505 -32.1509 30.1682 -34.3558 25.4953 -33.9597 -12.2068 TIMING: 44442500 CPU: 55685.5, 0.00968748/step Wall: 55685.5, 0.00968748/step, 14.955 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44442500 1936.0342 10413.1630 6916.4276 86.9911 -81333.4518 673.9667 0.0000 0.0000 24422.1490 -36884.7202 310.3598 -61306.8692 -36699.8241 311.3771 341.2683 368.3682 350965.2877 7.7808 7.4112 LDB: ============= START OF LOAD BALANCING ============== 55687.7 LDB: ============== END OF LOAD BALANCING =============== 55687.7 LDB: =============== DONE WITH MIGRATION ================ 55687.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55688.1 LDB: Largest compute 2515 load 0.042951 is 13.0% of average load 0.329765 LDB: Average compute 0.012475 is 3.8% of average load 0.329765 LDB: TIME 55688.1 LOAD: AVG 0.329765 MAX 0.362636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55688.1 LOAD: AVG 0.329765 MAX 0.362636 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55688.1 LOAD: AVG 0.329765 MAX 0.348888 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55688.1 LDB: =============== DONE WITH MIGRATION ================ 55688.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44443000 266.126 -107.815 -19.1115 -107.815 245.121 5.82077 -19.1115 5.82077 -178.135 GPRESSURE: 44443000 321.779 -280.314 101.397 -273.219 179.642 46.4212 -127.786 -182.675 -73.833 PRESSAVG: 44443000 6.05144 -24.581 -16.144 -24.581 -14.1655 -17.0623 -16.144 -17.0623 -15.7312 GPRESSAVG: 44443000 4.89124 -21.1339 -16.1029 -24.6945 -14.296 -17.1264 -17.1276 -17.5644 -14.5488 TIMING: 44443000 CPU: 55690.4, 0.00965926/step Wall: 55690.4, 0.00965926/step, 14.9101 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44443000 1914.7109 10468.0418 6926.5834 79.9691 -81459.7208 667.0223 0.0000 0.0000 24414.0649 -36989.3284 310.2571 -61403.3934 -36811.4054 311.2127 111.0375 142.5295 349660.7206 -7.9484 -7.9845 PRESSURE: 44443500 -98.9433 -72.8225 350.524 -72.8225 359.831 -180.324 350.524 -180.324 700.83 GPRESSURE: 44443500 57.5359 -71.6796 494.037 -19.7197 291.437 -360.399 205.088 -155.013 712.324 PRESSAVG: 44443500 -53.7717 -54.1804 37.0151 -54.1804 53.8586 -40.3664 37.0151 -40.3664 -3.50671 GPRESSAVG: 44443500 -54.5348 -54.1137 37.6376 -52.0969 54.056 -39.0429 38.4612 -41.2087 -3.76622 TIMING: 44443500 CPU: 55695.2, 0.00962661/step Wall: 55695.2, 0.00962661/step, 14.8584 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44443500 1910.3180 10445.9000 6930.6179 97.4231 -81535.6369 782.8515 0.0000 0.0000 24111.9662 -37256.5602 306.4180 -61368.5263 -37079.2813 309.9494 320.5726 353.7658 350373.6310 -1.1400 -1.4150 PRESSURE: 44444000 -208.108 -232.8 -34.281 -232.8 -412.029 158.382 -34.281 158.382 -765.826 GPRESSURE: 44444000 -182.967 -126.054 165.772 -316.687 -425.486 99.6942 -62.1103 -58.6519 -699.189 PRESSAVG: 44444000 -53.071 -6.72336 4.07525 -6.72336 80.099 29.3978 4.07525 29.3978 17.3783 GPRESSAVG: 44444000 -52.0363 -7.91682 5.46017 -9.73684 79.2093 28.9662 4.40961 28.4612 14.9397 TIMING: 44444000 CPU: 55700, 0.00964675/step Wall: 55700, 0.00964675/step, 14.8882 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44444000 1913.5295 10538.0741 6879.0701 87.3095 -81422.7520 579.2966 0.0000 0.0000 24354.5364 -37070.9358 309.5006 -61425.4722 -36889.3813 309.7096 -461.9880 -435.8807 350660.2745 14.8021 14.0376 LDB: ============= START OF LOAD BALANCING ============== 55703.1 LDB: ============== END OF LOAD BALANCING =============== 55703.1 LDB: =============== DONE WITH MIGRATION ================ 55703.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55703.5 LDB: Largest compute 98 load 0.045851 is 13.9% of average load 0.329395 LDB: Average compute 0.012451 is 3.8% of average load 0.329395 LDB: TIME 55703.5 LOAD: AVG 0.329395 MAX 0.362998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55703.5 LOAD: AVG 0.329395 MAX 0.362998 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55703.5 LOAD: AVG 0.329395 MAX 0.348766 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55703.5 LDB: =============== DONE WITH MIGRATION ================ 55703.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44444500 5.14661 91.3292 119.597 91.3292 -218.788 -70.9499 119.597 -70.9499 -421.48 GPRESSURE: 44444500 29.3962 318.137 104.876 67.3954 -317.702 -155.363 50.7073 -35.2827 -340.008 PRESSAVG: 44444500 7.32282 -1.62204 8.19398 -1.62204 -16.3766 19.4466 8.19398 19.4466 -15.2314 GPRESSAVG: 44444500 6.87292 0.817202 8.30658 -1.98421 -16.3874 19.7111 6.90722 20.4669 -16.781 TIMING: 44444500 CPU: 55704.8, 0.00971575/step Wall: 55704.8, 0.00971575/step, 14.9933 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44444500 1874.3961 10530.5026 6884.2685 84.9316 -81638.5301 813.8207 0.0000 0.0000 24161.7860 -37288.8245 307.0511 -61450.6105 -37116.6919 310.1818 -211.7071 -209.4377 351797.9439 -8.0951 -8.7652 WRITING COORDINATES TO DCD FILE AT STEP 44445000 WRITING COORDINATES TO RESTART FILE AT STEP 44445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44445000 -370.622 -84.3885 -74.6587 -84.3885 -380.585 -144.968 -74.6587 -144.968 -604.958 GPRESSURE: 44445000 -312.408 -16.1714 0.59116 -144.928 -446.102 -134.013 -196.262 -151.63 -590.064 PRESSAVG: 44445000 -21.7283 31.0662 17.4856 31.0662 -55.9698 44.4271 17.4856 44.4271 -10.4849 GPRESSAVG: 44445000 -22.4622 30.6496 17.6214 33.3635 -55.8281 45.1331 16.777 45.2248 -9.07939 TIMING: 44445000 CPU: 55709.7, 0.00970324/step Wall: 55709.7, 0.00970324/step, 14.9726 hours remaining, 3951.335938 MB of memory 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 1938.3432 10560.3112 6953.2155 91.0130 -81514.0444 628.8325 0.0000 0.0000 24480.7139 -36861.6150 311.1041 -61342.3290 -36681.4633 309.9497 -452.0550 -449.5246 352507.9824 -29.3943 -29.1232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44445000 PRESSURE: 44445500 352.094 182.585 -199.949 182.585 198.227 502.781 -199.949 502.781 125.624 GPRESSURE: 44445500 304.202 124.916 -96.0529 426.256 261.417 551.917 -91.4325 630.612 194.441 PRESSAVG: 44445500 -8.40153 43.6478 -33.521 43.6478 -36.189 64.9403 -33.521 64.9403 7.29933 GPRESSAVG: 44445500 -8.25276 42.9079 -33.7357 43.3241 -35.9226 63.9734 -32.4254 62.2733 8.00072 TIMING: 44445500 CPU: 55714.5, 0.00970097/step Wall: 55714.5, 0.00970097/step, 14.9678 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44445500 1898.4045 10287.0578 6847.6666 81.9671 -81914.6835 960.8900 0.0000 0.0000 24682.9516 -37155.7459 313.6742 -61838.6975 -36969.2042 311.0802 225.3146 253.3534 349640.1950 -12.4304 -12.0582 LDB: ============= START OF LOAD BALANCING ============== 55718.7 LDB: ============== END OF LOAD BALANCING =============== 55718.7 LDB: =============== DONE WITH MIGRATION ================ 55718.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55719.1 LDB: Largest compute 2515 load 0.044822 is 13.7% of average load 0.327087 LDB: Average compute 0.012379 is 3.8% of average load 0.327087 LDB: TIME 55719.1 LOAD: AVG 0.327087 MAX 0.362543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55719.1 LOAD: AVG 0.327087 MAX 0.362543 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55719.1 LOAD: AVG 0.327087 MAX 0.346196 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55719.1 LDB: =============== DONE WITH MIGRATION ================ 55719.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44446000 -205.726 65.5559 -348.307 65.5559 121.43 -223.643 -348.307 -223.643 193.813 GPRESSURE: 44446000 -281.279 219.208 -264.635 19.0234 202.882 -222.313 -234.405 -273.069 226.426 PRESSAVG: 44446000 -76.8933 44.0719 15.8549 44.0719 -8.05532 30.3144 15.8549 30.3144 -19.7158 GPRESSAVG: 44446000 -76.3914 43.9311 14.0538 42.6081 -7.52076 30.4988 16.8293 31.8757 -19.8496 TIMING: 44446000 CPU: 55719.4, 0.0097363/step Wall: 55719.4, 0.0097363/step, 15.021 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44446000 1938.2082 10471.4736 6906.1451 78.0108 -81641.6043 824.2668 0.0000 0.0000 24416.0329 -37007.4669 310.2821 -61423.4998 -36823.6256 309.5292 36.5058 49.3429 351668.7396 -34.8881 -34.5873 PRESSURE: 44446500 -340.222 -251.833 -63.571 -251.833 -96.3922 -337.377 -63.571 -337.377 -284.736 GPRESSURE: 44446500 -332.982 -50.1449 -46.3505 -245.002 -33.4238 -131.599 22.212 -237.585 -307.679 PRESSAVG: 44446500 -107.818 -8.66947 -19.0453 -8.66947 62.559 -32.0356 -19.0453 -32.0356 1.47 GPRESSAVG: 44446500 -107.403 -7.42758 -18.7596 -9.58075 61.0083 -33.1577 -17.3444 -30.2611 0.610177 TIMING: 44446500 CPU: 55724.2, 0.00961464/step Wall: 55724.2, 0.00961464/step, 14.8319 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44446500 1923.9544 10454.5861 6925.3590 92.8336 -81514.3064 548.5995 0.0000 0.0000 24498.1626 -37070.8112 311.3258 -61568.9737 -36891.9851 309.9093 -240.4500 -224.6950 349475.3566 -14.5964 -15.2616 PRESSURE: 44447000 -114.851 179.027 -24.2189 179.027 53.5821 12.0113 -24.2189 12.0113 520.524 GPRESSURE: 44447000 -36.6632 80.3589 62.089 14.9682 136.46 -72.561 -73.6535 58.1707 385.554 PRESSAVG: 44447000 -85.236 -8.39945 15.0001 -8.39945 78.7344 30.3682 15.0001 30.3682 15.3723 GPRESSAVG: 44447000 -86.585 -9.6792 16.3092 -9.6217 79.0674 30.3427 12.0831 30.2848 15.5541 TIMING: 44447000 CPU: 55729, 0.00958585/step Wall: 55729, 0.00958585/step, 14.7862 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44447000 1882.3659 10433.4268 6933.6380 96.0220 -81501.4348 589.8467 0.0000 0.0000 24537.5301 -37028.6054 311.8261 -61566.1355 -36854.6523 310.7427 153.0851 161.7837 350089.0132 2.9569 2.6788 LDB: ============= START OF LOAD BALANCING ============== 55734.1 LDB: ============== END OF LOAD BALANCING =============== 55734.1 LDB: =============== DONE WITH MIGRATION ================ 55734.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55734.5 LDB: Largest compute 2514 load 0.044210 is 13.4% of average load 0.329658 LDB: Average compute 0.012480 is 3.8% of average load 0.329658 LDB: TIME 55734.5 LOAD: AVG 0.329658 MAX 0.359536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55734.5 LOAD: AVG 0.329658 MAX 0.359536 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55734.5 LOAD: AVG 0.329658 MAX 0.349235 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55734.5 LDB: =============== DONE WITH MIGRATION ================ 55734.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44447500 -29.7549 -161.256 12.7708 -161.256 27.04 -190.171 12.7708 -190.171 206.057 GPRESSURE: 44447500 8.47727 -206.724 88.0633 -240.723 223.168 -115.176 -194.193 -121.461 40.6648 PRESSAVG: 44447500 -46.9526 -8.18297 -10.0659 -8.18297 70.39 6.35363 -10.0659 6.35363 12.8926 GPRESSAVG: 44447500 -45.8347 -6.56136 -9.83662 -8.23281 71.1323 5.76457 -9.69422 6.21765 11.5952 TIMING: 44447500 CPU: 55733.8, 0.00965383/step Wall: 55733.8, 0.00965383/step, 14.8897 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44447500 1883.0089 10263.7008 6865.0493 101.8419 -81339.2967 484.1949 0.0000 0.0000 24469.9925 -37271.5084 310.9678 -61741.5009 -37089.7049 310.6146 67.7805 90.7701 349572.0445 12.1100 12.2976 PRESSURE: 44448000 -34.1225 -94.4798 -33.8784 -94.4798 309.232 137.759 -33.8784 137.759 60.285 GPRESSURE: 44448000 11.5113 -40.7786 -113.281 -40.5068 304.073 159.903 -17.5763 -87.0621 80.2812 PRESSAVG: 44448000 -98.6337 -54.5516 -33.1131 -54.5516 65.1713 22.1997 -33.1131 22.1997 -15.9792 GPRESSAVG: 44448000 -97.7682 -55.6891 -34.8491 -54.0088 65.95 21.6107 -31.8028 22.0173 -16.4914 TIMING: 44448000 CPU: 55738.7, 0.00966376/step Wall: 55738.7, 0.00966376/step, 14.9037 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44448000 1877.9199 10253.7843 6881.7001 89.0449 -81243.7289 581.0164 0.0000 0.0000 24304.7482 -37255.5152 308.8679 -61560.2634 -37070.8929 308.9955 111.7981 131.9550 351005.4725 -16.4805 -16.1032 PRESSURE: 44448500 -178.934 22.3588 -64.7982 22.3588 333.306 -176.369 -64.7982 -176.369 -458.611 GPRESSURE: 44448500 -56.5768 48.6436 -125.222 1.92469 297.993 24.8923 215.379 -41.5443 -498.293 PRESSAVG: 44448500 -59.8583 26.1643 -13.06 26.1643 62.0513 40.1614 -13.06 40.1614 26.4793 GPRESSAVG: 44448500 -58.6237 24.8349 -10.8281 27.7835 63.0141 37.3543 -12.0902 41.759 26.8471 TIMING: 44448500 CPU: 55743.5, 0.00960956/step Wall: 55743.5, 0.00960956/step, 14.8187 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44448500 1859.1061 10393.2771 6834.8672 87.2397 -81191.5833 558.3122 0.0000 0.0000 24351.4012 -37107.3798 309.4608 -61458.7810 -36924.5188 309.1153 -101.4131 -85.6258 350245.1952 9.5574 10.4125 LDB: ============= START OF LOAD BALANCING ============== 55749.5 LDB: ============== END OF LOAD BALANCING =============== 55749.5 LDB: =============== DONE WITH MIGRATION ================ 55749.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55749.9 LDB: Largest compute 628 load 0.046010 is 14.0% of average load 0.329210 LDB: Average compute 0.012430 is 3.8% of average load 0.329210 LDB: TIME 55749.9 LOAD: AVG 0.32921 MAX 0.359477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55749.9 LOAD: AVG 0.32921 MAX 0.359477 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55749.9 LOAD: AVG 0.32921 MAX 0.347284 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55749.9 LDB: =============== DONE WITH MIGRATION ================ 55749.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44449000 -332.811 -126.67 56.4709 -126.67 -187.971 35.2521 56.4709 35.2521 -613.214 GPRESSURE: 44449000 -382.376 6.17292 99.2955 -168.922 -124.098 45.2904 245.033 21.3773 -530.642 PRESSAVG: 44449000 -116.636 7.44112 19.8719 7.44112 116.971 42.892 19.8719 42.892 19.6358 GPRESSAVG: 44449000 -116.667 6.55533 18.6625 8.65834 116.147 42.9642 21.1304 40.9336 18.6453 TIMING: 44449000 CPU: 55748.3, 0.00968433/step Wall: 55748.3, 0.00968433/step, 14.9327 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44449000 1880.8507 10366.9873 6929.9812 85.1394 -81315.2227 421.5784 0.0000 0.0000 24351.6414 -37279.0442 309.4638 -61630.6856 -37093.3056 309.5355 -377.9991 -345.7055 352443.8945 6.6569 6.0417 PRESSURE: 44449500 811.412 -181.708 -147.867 -181.708 -7.25339 132.243 -147.867 132.243 -271.503 GPRESSURE: 44449500 703.597 -296.068 -165.245 -166.695 107.369 -30.861 23.144 153.101 -225.759 PRESSAVG: 44449500 -16.0251 -32.8096 -34.4923 -32.8096 51.2306 33.6431 -34.4923 33.6431 17.8477 GPRESSAVG: 44449500 -16.6451 -32.1404 -35.063 -32.9384 49.143 33.4002 -34.1235 34.1333 17.5452 TIMING: 44449500 CPU: 55753.2, 0.009701/step Wall: 55753.2, 0.009701/step, 14.9571 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44449500 1921.8522 10360.6547 6910.0912 93.3184 -81451.0544 644.4469 0.0000 0.0000 24225.1931 -37295.4978 307.8569 -61520.6910 -37117.7679 308.9579 177.5520 195.0688 349540.3752 17.6844 16.6810 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 238.512 -189.951 -299.228 -189.951 260.929 67.3123 -299.228 67.3123 151.302 GPRESSURE: 44450000 182.97 -220.87 -264.026 -57.8768 349.814 -12.4917 -359.234 34.6252 168.909 PRESSAVG: 44450000 -46.2277 -58.986 -41.0339 -58.986 1.53124 5.93339 -41.0339 5.93339 -15.9113 GPRESSAVG: 44450000 -46.4517 -58.0716 -41.2131 -60.5818 2.4846 6.17444 -42.4634 6.65092 -16.1001 TIMING: 44450000 CPU: 55758, 0.00968668/step Wall: 55758, 0.00968668/step, 14.9336 hours remaining, 3951.335938 MB of memory 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 1906.1478 10469.6796 6890.6410 82.8905 -81435.6932 562.4765 0.0000 0.0000 24327.0555 -37196.8024 309.1514 -61523.8579 -37024.9969 308.8861 216.9143 233.8978 349838.0633 -20.2026 -20.0224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44450000 PRESSURE: 44450500 -57.2131 26.1699 -100.982 26.1699 568.655 296.621 -100.982 296.621 189.614 GPRESSURE: 44450500 62.6067 48.9823 -73.0161 -173.188 383.631 416.681 -140.723 340.819 291.401 PRESSAVG: 44450500 25.2518 -17.3785 58.1017 -17.3785 -27.6272 92.7774 58.1017 92.7774 33.8967 GPRESSAVG: 44450500 25.5333 -18.2769 57.6391 -16.6186 -27.6217 91.9022 56.8784 91.4094 32.9296 TIMING: 44450500 CPU: 55762.8, 0.00964116/step Wall: 55762.8, 0.00964116/step, 14.8621 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44450500 1981.4671 10379.8364 6932.8538 96.2465 -81207.2671 569.6862 0.0000 0.0000 24521.9903 -36725.1868 311.6286 -61247.1771 -36546.5705 311.0861 233.6853 245.8795 350749.0262 10.5071 10.2804 LDB: ============= START OF LOAD BALANCING ============== 55765 LDB: ============== END OF LOAD BALANCING =============== 55765 LDB: =============== DONE WITH MIGRATION ================ 55765 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55765.4 LDB: Largest compute 2504 load 0.041069 is 12.5% of average load 0.329217 LDB: Average compute 0.012434 is 3.8% of average load 0.329217 LDB: TIME 55765.4 LOAD: AVG 0.329217 MAX 0.356132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55765.4 LOAD: AVG 0.329217 MAX 0.356132 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55765.4 LOAD: AVG 0.329217 MAX 0.348727 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55765.4 LDB: =============== DONE WITH MIGRATION ================ 55765.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44451000 -72.3032 -261.348 -10.518 -261.348 221.321 102.006 -10.518 102.006 -360.913 GPRESSURE: 44451000 -74.2883 -158.861 -61.7804 -418.17 224.213 126.595 268.318 -81.67 -290.542 PRESSAVG: 44451000 12.5011 -15.1202 32.5355 -15.1202 11.3443 12.2749 32.5355 12.2749 4.52871 GPRESSAVG: 44451000 11.7273 -14.3605 31.6134 -15.3401 10.8657 12.4265 31.2407 12.9465 3.49298 TIMING: 44451000 CPU: 55767.6, 0.00960702/step Wall: 55767.6, 0.00960703/step, 14.8082 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44451000 1912.9465 10502.8452 6886.9310 90.2423 -81503.9636 842.7192 0.0000 0.0000 24612.3862 -36655.8932 312.7774 -61268.2795 -36478.4455 311.7437 -70.6316 -46.8724 351733.7794 9.4580 8.6953 PRESSURE: 44451500 44.4223 35.2259 -68.4017 35.2259 320.513 -151.221 -68.4017 -151.221 150.159 GPRESSURE: 44451500 75.4587 46.8973 -106.358 -21.2038 331.48 24.1945 -17.205 -262.186 162.248 PRESSAVG: 44451500 0.851171 -47.9188 -36.3644 -47.9188 -10.6764 16.1334 -36.3644 16.1334 16.243 GPRESSAVG: 44451500 0.284223 -45.6389 -35.7607 -50.8108 -10.2257 17.2582 -37.1536 15.12 14.2952 TIMING: 44451500 CPU: 55772.4, 0.0096095/step Wall: 55772.4, 0.0096095/step, 14.8106 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44451500 1843.4649 10480.2189 6927.6741 94.4386 -81215.0548 773.3579 0.0000 0.0000 24370.8310 -36725.0695 309.7077 -61095.9005 -36543.7074 311.8654 171.6979 189.7288 351658.2430 2.1392 1.4512 PRESSURE: 44452000 -222.819 272.637 124.078 272.637 -444.285 -331.984 124.078 -331.984 -308.844 GPRESSURE: 44452000 -263.532 184.009 101.128 85.9426 -435.408 -93.3001 289.328 -277.917 -222.888 PRESSAVG: 44452000 -15.0846 -54.3945 -36.152 -54.3945 40.4124 -6.88177 -36.152 -6.88177 32.0939 GPRESSAVG: 44452000 -16.0527 -54.0035 -35.3694 -54.1622 39.3699 -4.9575 -36.6414 -6.61914 32.0031 TIMING: 44452000 CPU: 55777.3, 0.00966647/step Wall: 55777.3, 0.00966647/step, 14.8971 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44452000 1931.2777 10484.2405 6867.2146 91.2324 -81565.2699 695.5546 0.0000 0.0000 24524.2556 -36971.4945 311.6574 -61495.7501 -36788.2931 310.9861 -325.3162 -307.2759 352407.3844 19.1406 18.4401 LDB: ============= START OF LOAD BALANCING ============== 55780.4 LDB: ============== END OF LOAD BALANCING =============== 55780.4 LDB: =============== DONE WITH MIGRATION ================ 55780.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55780.8 LDB: Largest compute 2515 load 0.045535 is 13.8% of average load 0.329126 LDB: Average compute 0.012410 is 3.8% of average load 0.329126 LDB: TIME 55780.8 LOAD: AVG 0.329126 MAX 0.3595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55780.8 LOAD: AVG 0.329126 MAX 0.3595 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55780.8 LOAD: AVG 0.329126 MAX 0.348622 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55780.8 LDB: =============== DONE WITH MIGRATION ================ 55780.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44452500 -80.0207 350.393 488.573 350.393 293.323 290.187 488.573 290.187 -797.378 GPRESSURE: 44452500 -175.888 400.323 474.933 319.55 234.196 262.55 641.572 334.632 -623.919 PRESSAVG: 44452500 -101.507 -38.2385 23.0116 -38.2385 49.3223 26.4195 23.0116 26.4195 5.03828 GPRESSAVG: 44452500 -102.261 -40.1138 23.348 -41.0218 50.7647 24.5392 22.1673 23.9491 4.47174 TIMING: 44452500 CPU: 55782.1, 0.00969494/step Wall: 55782.1, 0.00969494/step, 14.9396 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44452500 1930.3448 10501.3224 6925.6227 100.0708 -81832.1318 919.6284 0.0000 0.0000 24404.7503 -37050.3923 310.1387 -61455.1427 -36867.2488 310.3962 -194.6917 -188.5371 351322.6857 -15.7154 -15.6747 PRESSURE: 44453000 -206.779 382.584 72.6371 382.584 100.719 -15.6287 72.6371 -15.6287 675.701 GPRESSURE: 44453000 -124.839 222.609 -66.9209 330.006 97.3256 -78.2864 118.792 47.0208 659.976 PRESSAVG: 44453000 -31.2431 -23.5898 22.0003 -23.5898 63.7917 42.3107 22.0003 42.3107 -13.1053 GPRESSAVG: 44453000 -31.2128 -22.0943 21.7771 -23.8739 63.9445 42.2338 21.0447 40.2669 -13.1292 TIMING: 44453000 CPU: 55786.9, 0.00958624/step Wall: 55786.9, 0.00958624/step, 14.7708 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44453000 1891.5442 10444.3936 6872.4887 91.6647 -81275.1744 604.5264 0.0000 0.0000 24289.5736 -37080.9832 308.6751 -61370.5568 -36906.7742 310.2553 189.8807 210.8210 351538.0357 6.4811 6.5342 PRESSURE: 44453500 -569.515 -307.574 -78.0808 -307.574 113.658 -160.752 -78.0808 -160.752 193.088 GPRESSURE: 44453500 -626.366 -214.251 -50.2189 -397.447 177.059 -17.407 -204.177 -66.3318 210.628 PRESSAVG: 44453500 -3.06117 -50.7682 -46.1185 -50.7682 78.4929 7.52094 -46.1185 7.52094 -10.0624 GPRESSAVG: 44453500 -4.14401 -51.8143 -45.2707 -48.9108 79.6995 10.3366 -48.1807 6.03308 -8.82333 TIMING: 44453500 CPU: 55791.8, 0.00969308/step Wall: 55791.8, 0.00969308/step, 14.9341 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44453500 1923.8956 10390.4388 6888.8188 103.8569 -81498.5899 750.8141 0.0000 0.0000 24297.1223 -37143.6433 308.7710 -61440.7656 -36960.7100 310.8151 -87.5897 -79.5598 350383.1387 21.7898 22.2441 LDB: ============= START OF LOAD BALANCING ============== 55795.9 LDB: ============== END OF LOAD BALANCING =============== 55795.9 LDB: =============== DONE WITH MIGRATION ================ 55795.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55796.3 LDB: Largest compute 2514 load 0.046352 is 14.1% of average load 0.328534 LDB: Average compute 0.012450 is 3.8% of average load 0.328534 LDB: TIME 55796.3 LOAD: AVG 0.328534 MAX 0.356849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55796.3 LOAD: AVG 0.328534 MAX 0.356849 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55796.3 LOAD: AVG 0.328534 MAX 0.347655 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55796.3 LDB: =============== DONE WITH MIGRATION ================ 55796.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44454000 225.73 -252.635 163.95 -252.635 184.688 -92.8266 163.95 -92.8266 -525.418 GPRESSURE: 44454000 242.275 -281.897 70.6256 -279.252 284.44 -17.8309 253.374 -132.971 -553.736 PRESSAVG: 44454000 -16.9103 -45.9173 -7.01221 -45.9173 35.1189 -2.67927 -7.01221 -2.67927 19.4096 GPRESSAVG: 44454000 -15.2435 -47.2729 -6.80666 -46.264 36.5834 -2.66757 -7.29929 -1.64154 17.3293 TIMING: 44454000 CPU: 55796.6, 0.0096824/step Wall: 55796.6, 0.0096824/step, 14.9163 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44454000 1944.4196 10401.7055 6915.9959 80.3611 -81564.0168 724.8450 0.0000 0.0000 24433.0335 -37063.6561 310.4982 -61496.6896 -36880.7122 310.2732 -38.3332 -9.0069 351225.9896 12.5394 12.8897 PRESSURE: 44454500 211.169 81.3593 227.896 81.3593 -290.145 78.4366 227.896 78.4366 92.8868 GPRESSURE: 44454500 253.002 42.9072 150.389 109.405 -218.286 245.154 167.157 -24.7737 43.8269 PRESSAVG: 44454500 -21.3305 -20.6254 1.45007 -20.6254 -3.86145 35.6162 1.45007 35.6162 4.61975 GPRESSAVG: 44454500 -22.0803 -20.6845 1.37028 -19.0367 -4.74763 37.4737 0.208297 36.0622 5.54058 TIMING: 44454500 CPU: 55801.5, 0.00971333/step Wall: 55801.5, 0.00971333/step, 14.9626 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44454500 1882.0134 10357.2081 6893.4079 89.3818 -81662.9682 913.5430 0.0000 0.0000 24364.6653 -37162.7487 309.6293 -61527.4140 -36981.6137 310.2311 4.6368 26.1809 351632.3661 -6.8574 -7.0958 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 -213.859 -328.045 -266.58 -328.045 183.878 176.813 -266.58 176.813 -68.5897 GPRESSURE: 44455000 -184.832 -194.13 -166.75 -306.692 326.272 259.79 -314.255 106.482 -114.289 PRESSAVG: 44455000 66.3289 -28.7655 -10.2627 -28.7655 -15.79 11.9646 -10.2627 11.9646 -23.6472 GPRESSAVG: 44455000 65.9394 -28.2001 -10.2995 -28.8293 -16.9952 9.90938 -10.3953 12.4165 -23.6894 TIMING: 44455000 CPU: 55806.3, 0.00968786/step Wall: 55806.3, 0.00968786/step, 14.922 hours remaining, 3951.335938 MB of memory 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 1941.2127 10474.2929 6884.2649 82.2465 -81724.6764 838.8510 0.0000 0.0000 24450.5126 -37053.2957 310.7203 -61503.8083 -36872.5332 310.7526 -32.8569 9.0502 350753.7123 8.9639 8.4183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44455000 LDB: ============= START OF LOAD BALANCING ============== 55811.4 LDB: ============== END OF LOAD BALANCING =============== 55811.4 LDB: =============== DONE WITH MIGRATION ================ 55811.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55811.8 LDB: Largest compute 2514 load 0.046039 is 14.0% of average load 0.329593 LDB: Average compute 0.012405 is 3.8% of average load 0.329593 LDB: TIME 55811.8 LOAD: AVG 0.329593 MAX 0.368905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55811.8 LOAD: AVG 0.329593 MAX 0.368905 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55811.8 LOAD: AVG 0.329593 MAX 0.349188 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55811.8 LDB: =============== DONE WITH MIGRATION ================ 55811.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44455500 -456.367 107.269 -333.903 107.269 -261.962 -187.734 -333.903 -187.734 -30.8852 GPRESSURE: 44455500 -497.158 42.1964 -328.84 109 -181.823 -154.015 -507.988 2.64459 3.94663 PRESSAVG: 44455500 -45.3793 10.2127 -13.1934 10.2127 18.3644 -49.0471 -13.1934 -49.0471 54.2828 GPRESSAVG: 44455500 -46.1372 9.88649 -13.1111 10.6442 21.2931 -47.0674 -13.3237 -48.6973 55.7856 TIMING: 44455500 CPU: 55811.1, 0.00967232/step Wall: 55811.1, 0.00967232/step, 14.8967 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44455500 1867.9959 10368.9227 6908.4962 97.8559 -81501.8575 618.1177 0.0000 0.0000 24384.7817 -37255.6874 309.8850 -61640.4691 -37078.9633 309.4294 -249.7382 -225.0115 351956.0916 9.0893 10.3138 PRESSURE: 44456000 429.85 -46.6748 -88.6334 -46.6748 -90.3547 56.5479 -88.6334 56.5479 -163.46 GPRESSURE: 44456000 444.786 -156.812 -11.565 -184.921 -42.6738 52.3237 -92.6275 -183.78 -92.7665 PRESSAVG: 44456000 25.1201 -3.34433 -37.4692 -3.34433 -2.03612 2.01432 -37.4692 2.01432 38.8889 GPRESSAVG: 44456000 24.9439 -1.37734 -36.4674 -4.14813 -1.51063 1.50389 -37.7805 1.27306 37.8272 TIMING: 44456000 CPU: 55815.9, 0.00958284/step Wall: 55815.9, 0.00958284/step, 14.7576 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44456000 1902.9334 10549.2578 6877.5137 85.9176 -81719.7907 789.0580 0.0000 0.0000 24167.9167 -37347.1935 307.1290 -61515.1102 -37171.0318 308.7089 58.6783 103.1151 351954.3669 20.6576 20.4202 PRESSURE: 44456500 -118.215 182.588 -268.431 182.588 33.6775 133.838 -268.431 133.838 43.207 GPRESSURE: 44456500 -156.671 303.52 -131.96 62.9117 162.333 84.3841 -98.8247 -4.48034 -60.2298 PRESSAVG: 44456500 16.6362 7.23958 -25.7677 7.23958 -28.1643 4.75804 -25.7677 4.75804 -14.7262 GPRESSAVG: 44456500 16.2077 6.09078 -25.2526 7.80081 -29.6461 4.05694 -25.124 2.65241 -13.375 TIMING: 44456500 CPU: 55820.8, 0.00976306/step Wall: 55820.8, 0.00976306/step, 15.0338 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44456500 1964.4910 10575.2810 6917.3292 87.6918 -81363.4091 629.5824 0.0000 0.0000 24198.9168 -36990.1169 307.5230 -61189.0337 -36808.0268 309.5794 -13.7769 -18.1893 350199.4082 -8.7514 -8.9378 LDB: ============= START OF LOAD BALANCING ============== 55826.9 LDB: ============== END OF LOAD BALANCING =============== 55826.9 LDB: =============== DONE WITH MIGRATION ================ 55826.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55827.3 LDB: Largest compute 2514 load 0.044851 is 13.6% of average load 0.329324 LDB: Average compute 0.012469 is 3.8% of average load 0.329324 LDB: TIME 55827.3 LOAD: AVG 0.329324 MAX 0.353274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55827.3 LOAD: AVG 0.329324 MAX 0.353274 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55827.3 LOAD: AVG 0.329324 MAX 0.348651 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55827.3 LDB: =============== DONE WITH MIGRATION ================ 55827.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44457000 -270.062 372.509 -235.876 372.509 135.877 239.79 -235.876 239.79 -205.898 GPRESSURE: 44457000 -267.306 453.538 -397.01 301.856 241.93 135.88 23.4794 288.938 -236.455 PRESSAVG: 44457000 -3.09647 -14.2653 -25.1258 -14.2653 -62.318 16.8943 -25.1258 16.8943 -16.2818 GPRESSAVG: 44457000 -3.10243 -13.1328 -26.4216 -13.4892 -61.5348 17.2803 -24.4712 17.982 -16.1292 TIMING: 44457000 CPU: 55825.7, 0.00971209/step Wall: 55825.7, 0.00971209/step, 14.9539 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44457000 1868.9209 10448.1275 6898.1604 81.8256 -81364.3377 519.3812 0.0000 0.0000 24569.3154 -36978.6068 312.2301 -61547.9221 -36800.1326 310.7095 -113.3610 -87.2770 350529.5159 -27.2321 -26.9222 PRESSURE: 44457500 411.158 89.4392 88.3113 89.4392 -422.495 214.368 88.3113 214.368 -16.5804 GPRESSURE: 44457500 337.319 127.514 156.55 113.555 -167.618 241.005 126.407 78.357 -142.123 PRESSAVG: 44457500 -76.7227 1.98596 -2.94812 1.98596 95.1871 20.9042 -2.94812 20.9042 19.1154 GPRESSAVG: 44457500 -78.0058 2.59265 -2.19382 1.94902 96.9484 21.459 -3.30056 20.7321 18.7136 TIMING: 44457500 CPU: 55830.5, 0.00970562/step Wall: 55830.5, 0.00970562/step, 14.9426 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44457500 1927.9303 10378.2465 6953.7980 83.0221 -81495.5856 691.5628 0.0000 0.0000 24366.2314 -37094.7947 309.6492 -61461.0261 -36920.6822 310.5184 -9.3059 9.1927 352508.2015 12.5266 12.5520 PRESSURE: 44458000 365.982 -104.206 248.057 -104.206 152.588 192.013 248.057 192.013 -492.728 GPRESSURE: 44458000 457.473 -261.13 123.415 30.8799 32.4296 125.93 248.904 215.226 -365.456 PRESSAVG: 44458000 -38.9459 -32.6381 -37.902 -32.6381 15.8318 19.4599 -37.902 19.4599 16.9035 GPRESSAVG: 44458000 -38.4581 -33.0074 -40.8345 -33.091 14.0738 21.0719 -37.0286 19.6669 18.7617 TIMING: 44458000 CPU: 55835.4, 0.00973589/step Wall: 55835.4, 0.00973589/step, 14.9879 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44458000 1939.4388 10349.4439 6968.0980 88.1588 -81511.3169 561.9666 0.0000 0.0000 24224.1510 -37380.0595 307.8437 -61604.2106 -37195.2571 308.7425 8.6141 41.4822 352021.6300 -2.0702 -1.8742 PRESSURE: 44458500 -216.259 296.144 -70.2753 296.144 -203.436 499.133 -70.2753 499.133 -86.0388 GPRESSURE: 44458500 -186.782 335.628 -18.8763 255.467 -218.795 352.354 15.3371 491.792 -143.933 PRESSAVG: 44458500 -21.0507 -9.01886 12.6028 -9.01886 -16.7999 -13.394 12.6028 -13.394 25.0166 GPRESSAVG: 44458500 -21.6505 -8.77378 13.9677 -9.32216 -16.6758 -12.7879 10.3518 -12.0927 23.1273 TIMING: 44458500 CPU: 55840.2, 0.0096651/step Wall: 55840.2, 0.0096651/step, 14.8775 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44458500 1974.9646 10480.7235 6889.7712 85.9298 -81610.1625 787.6967 0.0000 0.0000 24045.7176 -37345.3592 305.5761 -61391.0768 -37172.0342 308.4072 -168.5778 -183.1698 352032.7124 -4.2780 -5.0663 LDB: ============= START OF LOAD BALANCING ============== 55842.4 LDB: ============== END OF LOAD BALANCING =============== 55842.4 LDB: =============== DONE WITH MIGRATION ================ 55842.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55842.8 LDB: Largest compute 2514 load 0.046051 is 14.0% of average load 0.329398 LDB: Average compute 0.012426 is 3.8% of average load 0.329398 LDB: TIME 55842.8 LOAD: AVG 0.329398 MAX 0.359356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55842.8 LOAD: AVG 0.329398 MAX 0.359356 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55842.8 LOAD: AVG 0.329398 MAX 0.348401 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55842.8 LDB: =============== DONE WITH MIGRATION ================ 55842.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44459000 -946.489 -175.372 239.196 -175.372 -247.27 -47.8806 239.196 -47.8806 -605.094 GPRESSURE: 44459000 -945.335 49.0045 304.397 -171.614 -337.922 -101.65 39.0025 -176.773 -534.183 PRESSAVG: 44459000 -36.3195 -27.2724 47.3127 -27.2724 43.4481 14.8522 47.3127 14.8522 3.41798 GPRESSAVG: 44459000 -37.782 -24.7857 47.3806 -28.7227 43.6683 14.3297 45.5643 14.7068 3.49464 TIMING: 44459000 CPU: 55845.1, 0.0096566/step Wall: 55845.1, 0.00965661/step, 14.8631 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44459000 1895.2452 10422.5975 6845.7523 91.1683 -81288.9539 324.5664 0.0000 0.0000 24338.7526 -37370.8715 309.3000 -61709.6241 -37190.8508 308.8740 -599.6179 -605.8133 351141.8935 3.5155 3.1270 PRESSURE: 44459500 -437.816 -194.626 -146.619 -194.626 -23.5902 199.67 -146.619 199.67 -136.369 GPRESSURE: 44459500 -330.352 -67.0919 -163.993 -207.706 -22.637 257.449 -203.104 136.027 -159.253 PRESSAVG: 44459500 45.7838 8.55524 -6.81818 8.55524 20.2758 49.3681 -6.81818 49.3681 23.2563 GPRESSAVG: 44459500 47.2415 8.36897 -9.14136 10.7067 20.9246 51.4726 -5.56897 48.1703 23.0452 TIMING: 44459500 CPU: 55849.9, 0.00966837/step Wall: 55849.9, 0.00966837/step, 14.8799 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44459500 1876.3938 10439.9060 6899.6465 86.0609 -81409.7171 576.8451 0.0000 0.0000 24291.5034 -37239.3615 308.6996 -61530.8648 -37057.8858 309.0252 -199.2581 -170.7475 350984.8749 29.7720 30.4038 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 -158.858 -418.877 -141.355 -418.877 55.0786 -107.275 -141.355 -107.275 -418.03 GPRESSURE: 44460000 -161.372 -597.097 -60.3412 -225.668 24.3727 -42.0543 -398.934 -4.0788 -305.924 PRESSAVG: 44460000 -16.3097 -25.1728 -10.9221 -25.1728 -1.95081 -0.368983 -10.9221 -0.368983 0.0890817 GPRESSAVG: 44460000 -15.298 -25.6876 -11.3537 -24.6259 -3.7357 -1.91472 -9.07636 0.715179 -0.13223 TIMING: 44460000 CPU: 55854.7, 0.00965038/step Wall: 55854.7, 0.00965038/step, 14.8509 hours remaining, 3951.335938 MB of memory 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 1885.4154 10417.7470 6892.5996 75.0386 -81214.3560 452.9952 0.0000 0.0000 24522.8154 -36967.7448 311.6391 -61490.5602 -36789.4822 309.8486 -173.9365 -147.6410 352007.0997 -6.0571 -6.3886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44460000 LDB: ============= START OF LOAD BALANCING ============== 55857.8 LDB: ============== END OF LOAD BALANCING =============== 55857.8 LDB: =============== DONE WITH MIGRATION ================ 55857.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55858.2 LDB: Largest compute 95 load 0.044053 is 13.4% of average load 0.329274 LDB: Average compute 0.012455 is 3.8% of average load 0.329274 LDB: TIME 55858.2 LOAD: AVG 0.329274 MAX 0.352567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55858.2 LOAD: AVG 0.329274 MAX 0.352567 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55858.2 LOAD: AVG 0.329274 MAX 0.347326 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55858.2 LDB: =============== DONE WITH MIGRATION ================ 55858.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44460500 222.678 214.152 124.354 214.152 188.092 10.7269 124.354 10.7269 -22.9538 GPRESSURE: 44460500 170.294 19.1341 92.798 92.6547 255.877 20.0495 202.347 232.439 -30.1052 PRESSAVG: 44460500 10.574 -11.986 -52.5104 -11.986 -31.6555 68.3181 -52.5104 68.3181 6.26263 GPRESSAVG: 44460500 10.9145 -10.3365 -51.6202 -11.6644 -30.4176 69.4123 -53.5871 67.1893 6.2827 TIMING: 44460500 CPU: 55859.6, 0.00968078/step Wall: 55859.6, 0.00968078/step, 14.8963 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44460500 1905.2014 10475.6331 6895.6973 83.6081 -81344.6240 678.8959 0.0000 0.0000 24604.2075 -36701.3808 312.6735 -61305.5883 -36519.3672 311.9381 129.2720 132.0218 351360.8182 -4.9396 -4.4068 PRESSURE: 44461000 -415.633 147.992 -465.267 147.992 54.4816 -102.066 -465.267 -102.066 -791.506 GPRESSURE: 44461000 -448.917 157.423 -541.533 234.057 89.9233 -236.571 -413.385 -156.356 -680.049 PRESSAVG: 44461000 -9.7493 -31.2652 -9.62008 -31.2652 -4.94835 -27.709 -9.62008 -27.709 -2.06895 GPRESSAVG: 44461000 -9.15595 -31.2344 -10.1232 -32.2995 -2.75091 -27.8614 -8.61994 -27.2819 -3.36861 TIMING: 44461000 CPU: 55864.4, 0.00965503/step Wall: 55864.4, 0.00965503/step, 14.8553 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44461000 1924.2187 10435.9728 6937.2732 88.8344 -81451.1024 652.8812 0.0000 0.0000 24206.6628 -37205.2593 307.6214 -61411.9221 -37030.9594 310.8483 -384.2189 -346.3474 351896.4202 -5.5889 -5.0918 PRESSURE: 44461500 434.643 55.968 438.43 55.968 398.069 102.425 438.43 102.425 -446.673 GPRESSURE: 44461500 464.341 23.1868 435.072 50.3576 379.15 11.8373 307.306 -26.3037 -346.268 PRESSAVG: 44461500 3.67752 17.566 -8.5233 17.566 -28.338 36.3709 -8.5233 36.3709 3.70486 GPRESSAVG: 44461500 4.19503 17.694 -10.2605 17.9063 -28.915 34.8982 -7.08623 34.6598 5.89484 TIMING: 44461500 CPU: 55869.2, 0.00961366/step Wall: 55869.2, 0.00961366/step, 14.7904 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44461500 1872.3708 10345.8208 6951.3627 82.6806 -81515.5050 711.6372 0.0000 0.0000 24353.7955 -37197.8373 309.4912 -61551.6328 -37015.4305 309.3988 128.6797 165.7407 350218.9674 -6.9852 -6.2750 LDB: ============= START OF LOAD BALANCING ============== 55873.3 LDB: ============== END OF LOAD BALANCING =============== 55873.3 LDB: =============== DONE WITH MIGRATION ================ 55873.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55873.7 LDB: Largest compute 2514 load 0.047740 is 14.5% of average load 0.329706 LDB: Average compute 0.012436 is 3.8% of average load 0.329706 LDB: TIME 55873.7 LOAD: AVG 0.329706 MAX 0.356132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55873.7 LOAD: AVG 0.329706 MAX 0.356132 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55873.7 LOAD: AVG 0.329706 MAX 0.348826 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55873.7 LDB: =============== DONE WITH MIGRATION ================ 55873.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44462000 -162.868 25.3534 -38.2613 25.3534 -279.544 -169.435 -38.2613 -169.435 -99.7782 GPRESSURE: 44462000 -178.423 119.457 -24.0469 158.926 -186.897 -155.886 -145.234 -205.53 -90.0779 PRESSAVG: 44462000 51.6355 0.829918 -7.85105 0.829918 -34.9214 12.3614 -7.85105 12.3614 19.8539 GPRESSAVG: 44462000 52.0009 -1.4278 -6.25598 1.34929 -35.2173 14.7802 -8.87517 12.9937 20.1802 TIMING: 44462000 CPU: 55874, 0.00966762/step Wall: 55874, 0.00966762/step, 14.872 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44462000 1893.3433 10505.0507 6964.5130 76.0115 -81560.6261 505.7571 0.0000 0.0000 24335.9700 -37279.9805 309.2647 -61615.9506 -37110.9139 310.0232 -180.7301 -151.7993 350726.2764 12.1893 12.3213 PRESSURE: 44462500 -511.708 -103.024 216.08 -103.024 -276.849 51.6576 216.08 51.6576 -215.332 GPRESSURE: 44462500 -320.849 -338.421 233.287 -54.9731 -286.486 106.168 266.785 143.457 -241.124 PRESSAVG: 44462500 -5.06511 -26.5596 -82.4659 -26.5596 -18.7598 20.088 -82.4659 20.088 13.165 GPRESSAVG: 44462500 -4.21777 -29.4017 -82.7441 -26.2135 -19.2542 21.4326 -82.5932 21.0181 13.6533 TIMING: 44462500 CPU: 55878.8, 0.00962254/step Wall: 55878.8, 0.00962254/step, 14.8013 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44462500 1882.9254 10284.0710 6910.1773 97.6415 -81572.5481 636.4685 0.0000 0.0000 24266.7558 -37494.5087 308.3851 -61761.2644 -37327.1285 308.2656 -334.6294 -282.8194 350796.1637 -3.5533 -3.2729 PRESSURE: 44463000 -321.885 40.9481 288.461 40.9481 -243.648 323.345 288.461 323.345 -98.3748 GPRESSURE: 44463000 -304.402 -49.3304 201.497 217.556 -300.334 313.282 314.985 273.678 51.5318 PRESSAVG: 44463000 -11.1848 -25.6219 26.5834 -25.6219 17.4698 44.852 26.5834 44.852 -10.4677 GPRESSAVG: 44463000 -12.9208 -24.666 25.6956 -27.7317 16.5371 44.0321 26.753 45.4659 -10.643 TIMING: 44463000 CPU: 55883.6, 0.00958468/step Wall: 55883.6, 0.00958467/step, 14.7418 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44463000 1913.7301 10284.9014 6924.0058 88.3242 -81305.1583 632.2324 0.0000 0.0000 24279.6523 -37182.3121 308.5490 -61461.9644 -37000.3279 307.9074 -221.3026 -184.4015 350247.5652 -1.3942 -2.3422 LDB: ============= START OF LOAD BALANCING ============== 55888.7 LDB: ============== END OF LOAD BALANCING =============== 55888.7 LDB: =============== DONE WITH MIGRATION ================ 55888.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55889.1 LDB: Largest compute 95 load 0.047304 is 14.3% of average load 0.330835 LDB: Average compute 0.012473 is 3.8% of average load 0.330835 LDB: TIME 55889.1 LOAD: AVG 0.330835 MAX 0.358045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55889.1 LOAD: AVG 0.330835 MAX 0.358045 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55889.1 LOAD: AVG 0.330835 MAX 0.350231 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55889.1 LDB: =============== DONE WITH MIGRATION ================ 55889.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44463500 187.641 -320.611 223.904 -320.611 -11.2058 -159.57 223.904 -159.57 206.528 GPRESSURE: 44463500 194.916 -264.474 230.068 -144.99 86.3084 25.3401 187.46 -268.79 164.831 PRESSAVG: 44463500 -22.934 -12.7905 27.6981 -12.7905 24.5065 2.17873 27.6981 2.17873 -23.3458 GPRESSAVG: 44463500 -22.7579 -12.9268 27.2092 -12.3497 22.067 2.18552 30.3033 -0.244012 -25.9815 TIMING: 44463500 CPU: 55888.5, 0.00972056/step Wall: 55888.5, 0.00972056/step, 14.9494 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44463500 1877.2814 10357.1794 6911.2943 95.1310 -81481.2438 706.5242 0.0000 0.0000 24516.1661 -37017.6673 311.5546 -61533.8334 -36830.6708 310.1961 127.6545 148.6850 350805.4560 -7.2578 -8.8908 PRESSURE: 44464000 183.33 140.821 -384.449 140.821 173.955 202.444 -384.449 202.444 490.343 GPRESSURE: 44464000 163.318 124.883 -313.087 80.0604 165.699 123.272 -416.438 466.287 484.858 PRESSAVG: 44464000 28.1704 -3.04489 7.89875 -3.04489 -10.7173 35.3216 7.89875 35.3216 39.3605 GPRESSAVG: 44464000 27.1412 -4.40369 8.27623 -2.05006 -9.45763 35.0754 5.46734 36.7974 37.3567 TIMING: 44464000 CPU: 55893.3, 0.00964982/step Wall: 55893.3, 0.00964982/step, 14.8393 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44464000 1850.4106 10377.6652 6932.7272 81.9953 -81558.8522 783.6166 0.0000 0.0000 24376.7255 -37155.7117 309.7826 -61532.4372 -36992.2841 309.9537 282.5424 271.2918 349613.8962 18.9379 18.3468 PRESSURE: 44464500 -351.072 -168.333 -74.602 -168.333 -298.917 379.546 -74.602 379.546 6.87183 GPRESSURE: 44464500 -379.902 -60.6493 34.7748 -128.451 -197.941 391.83 -254.177 341.281 -20.8062 PRESSAVG: 44464500 -1.94394 13.4922 -25.7208 13.4922 0.183075 24.25 -25.7208 24.25 -15.869 GPRESSAVG: 44464500 -3.72906 14.4562 -24.4865 14.43 -1.77246 24.2247 -25.5671 23.8441 -15.4998 TIMING: 44464500 CPU: 55898.1, 0.00963295/step Wall: 55898.1, 0.00963295/step, 14.812 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44464500 1875.1205 10341.1099 6900.7076 93.7515 -81209.2549 566.2916 0.0000 0.0000 24271.5838 -37160.6900 308.4464 -61432.2739 -36991.3969 309.6865 -214.3723 -199.5495 353025.9897 -5.8766 -7.0004 LDB: ============= START OF LOAD BALANCING ============== 55904.1 LDB: ============== END OF LOAD BALANCING =============== 55904.1 LDB: =============== DONE WITH MIGRATION ================ 55904.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55904.5 LDB: Largest compute 95 load 0.044051 is 13.4% of average load 0.329230 LDB: Average compute 0.012432 is 3.8% of average load 0.329230 LDB: TIME 55904.5 LOAD: AVG 0.32923 MAX 0.355114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55904.5 LOAD: AVG 0.32923 MAX 0.355114 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55904.5 LOAD: AVG 0.32923 MAX 0.348695 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55904.5 LDB: =============== DONE WITH MIGRATION ================ 55904.5 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 -650.181 -69.4495 394.06 -69.4495 -243.182 436.16 394.06 436.16 -184.965 GPRESSURE: 44465000 -407.892 -91.8679 292.342 66.9952 -432.247 314.589 393.866 434.935 -109.973 PRESSAVG: 44465000 38.8156 5.64255 -31.4758 5.64255 -49.9417 24.5464 -31.4758 24.5464 47.0607 GPRESSAVG: 44465000 40.1533 6.5134 -31.4589 6.98793 -51.6068 25.4057 -32.6493 25.9018 47.4711 TIMING: 44465000 CPU: 55902.9, 0.0096348/step Wall: 55902.9, 0.0096348/step, 14.8135 hours remaining, 3951.335938 MB of memory 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 1884.7144 10359.8902 6926.6927 91.1740 -80999.0719 400.7330 0.0000 0.0000 24544.8624 -36791.0052 311.9193 -61335.8676 -36607.7078 310.3097 -359.4423 -316.7041 352439.1701 11.9782 12.0059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44465000 PRESSURE: 44465500 119.216 -134.979 42.8508 -134.979 642.427 194.083 42.8508 194.083 -354.369 GPRESSURE: 44465500 195.983 -20.8035 -140.539 -141.491 544.087 163.113 -82.7036 324.901 -231.247 PRESSAVG: 44465500 36.3166 -72.8781 -74.64 -72.8781 -0.177308 -44.0921 -74.64 -44.0921 -3.78261 GPRESSAVG: 44465500 35.3954 -72.2465 -74.7024 -72.0011 -0.743191 -44.822 -74.5646 -45.8675 -5.88523 TIMING: 44465500 CPU: 55907.7, 0.00959846/step Wall: 55907.7, 0.00959846/step, 14.7563 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44465500 1896.8334 10368.0471 6931.4868 84.0755 -81284.5531 615.8653 0.0000 0.0000 24367.9082 -37020.3368 309.6705 -61388.2450 -36846.0220 310.1714 135.7578 169.6076 351811.0720 10.7856 9.5890 PRESSURE: 44466000 194.96 -477.717 -246.622 -477.717 119.772 -214.606 -246.622 -214.606 275.873 GPRESSURE: 44466000 152.318 -354.43 -11.1601 -421.856 174.329 -156.766 -324.434 -90.9153 304.582 PRESSAVG: 44466000 -4.23096 -96.6448 -46.8996 -96.6448 71.9533 23.3509 -46.8996 23.3509 45.112 GPRESSAVG: 44466000 -4.88294 -95.1508 -45.0329 -99.4121 71.9072 22.7091 -47.0885 26.2923 47.6187 TIMING: 44466000 CPU: 55912.6, 0.00966592/step Wall: 55912.6, 0.00966592/step, 14.8587 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44466000 1841.9868 10540.8135 6877.6328 78.7325 -81526.9166 519.3097 0.0000 0.0000 24500.4574 -37167.9838 311.3550 -61668.4412 -36986.7944 311.0810 196.8683 210.4094 350488.7795 37.6114 38.2143 PRESSURE: 44466500 -183.455 -28.0054 273.774 -28.0054 -92.6639 117.016 273.774 117.016 197.55 GPRESSURE: 44466500 -216.463 110.176 240.204 62.5709 129.726 172.358 368.223 269.812 161.557 PRESSAVG: 44466500 23.3569 -106.73 78.2704 -106.73 34.1326 27.0467 78.2704 27.0467 4.67051 GPRESSAVG: 44466500 21.9963 -107.923 77.6018 -106.919 34.5732 25.8861 79.4177 27.5447 3.90749 TIMING: 44466500 CPU: 55917.4, 0.00970909/step Wall: 55917.4, 0.00970909/step, 14.9237 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44466500 1906.2133 10512.9675 6926.9377 103.7252 -81486.8389 621.0008 0.0000 0.0000 24646.8838 -36769.1105 313.2158 -61415.9944 -36590.6022 311.5806 -26.1898 24.9402 351022.5907 20.7200 20.1590 LDB: ============= START OF LOAD BALANCING ============== 55919.6 LDB: ============== END OF LOAD BALANCING =============== 55919.6 LDB: =============== DONE WITH MIGRATION ================ 55919.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55920 LDB: Largest compute 2514 load 0.045571 is 13.8% of average load 0.329293 LDB: Average compute 0.012443 is 3.8% of average load 0.329293 LDB: TIME 55920 LOAD: AVG 0.329293 MAX 0.36177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55920 LOAD: AVG 0.329293 MAX 0.36177 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55920 LOAD: AVG 0.329293 MAX 0.348403 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55920 LDB: =============== DONE WITH MIGRATION ================ 55920 Info: useSync: 1 useProxySync: 0 PRESSURE: 44467000 -144.405 -82.0497 -253.379 -82.0497 -199.257 -127.427 -253.379 -127.427 121.865 GPRESSURE: 44467000 -155.53 103.725 -168.894 -82.6863 -126.712 6.03845 -288.828 -135.976 140.857 PRESSAVG: 44467000 -12.3244 -29.0871 -33.61 -29.0871 35.1074 -1.18469 -33.61 -1.18469 -6.79172 GPRESSAVG: 44467000 -13.3583 -29.8358 -34.1185 -27.1301 37.5148 0.732996 -34.8097 -3.12892 -6.91119 TIMING: 44467000 CPU: 55922.3, 0.00975199/step Wall: 55922.3, 0.00975199/step, 14.9883 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44467000 1939.7506 10485.3418 6873.9945 97.2836 -81578.0328 653.7280 0.0000 0.0000 24421.4010 -37106.5332 310.3503 -61527.9343 -36930.0861 311.8856 -73.9324 -47.1283 350746.3780 5.3304 5.7484 PRESSURE: 44467500 105.1 -164.425 -111.569 -164.425 178.784 215.255 -111.569 215.255 -397.079 GPRESSURE: 44467500 146.699 24.7137 -104.399 -304.679 144.575 183.281 153.862 165.761 -332.55 PRESSAVG: 44467500 10.2041 33.3614 9.69528 33.3614 10.6938 -1.9201 9.69528 -1.9201 7.32278 GPRESSAVG: 44467500 10.6268 33.9889 10.1426 35.1543 11.1151 -0.847504 9.90504 -1.51407 6.95386 TIMING: 44467500 CPU: 55927.2, 0.00971894/step Wall: 55927.2, 0.00971894/step, 14.9361 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44467500 1925.8311 10408.4672 6926.2395 86.9551 -81603.1335 591.9416 0.0000 0.0000 24411.6732 -37252.0257 310.2267 -61663.6989 -37067.3434 310.2424 -37.7314 -13.7584 349028.2614 9.4069 9.5653 PRESSURE: 44468000 191.04 88.8568 221.082 88.8568 -330.4 -115.776 221.082 -115.776 -213.436 GPRESSURE: 44468000 93.3152 -194.011 352.797 242.469 -284.128 -67.899 257.304 25.4555 -174.967 PRESSAVG: 44468000 48.8063 4.01031 50.6376 4.01031 -40.5753 63.1155 50.6376 63.1155 27.0386 GPRESSAVG: 44468000 47.2303 2.68183 49.7922 5.33996 -40.7748 63.6502 51.1229 63.066 27.4392 TIMING: 44468000 CPU: 55932, 0.00968691/step Wall: 55932, 0.00968691/step, 14.8855 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44468000 1875.8662 10445.6638 6952.6483 89.9266 -81647.2957 577.4659 0.0000 0.0000 24542.4872 -37163.2377 311.8891 -61705.7249 -36980.4531 310.3669 -117.5989 -121.9266 350666.7539 11.7565 11.2982 LDB: ============= START OF LOAD BALANCING ============== 55935.2 LDB: ============== END OF LOAD BALANCING =============== 55935.2 LDB: =============== DONE WITH MIGRATION ================ 55935.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55935.5 LDB: Largest compute 2514 load 0.045491 is 13.8% of average load 0.328667 LDB: Average compute 0.012445 is 3.8% of average load 0.328667 LDB: TIME 55935.5 LOAD: AVG 0.328667 MAX 0.356867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55935.6 LOAD: AVG 0.328667 MAX 0.356867 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55935.6 LOAD: AVG 0.328667 MAX 0.348133 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55935.6 LDB: =============== DONE WITH MIGRATION ================ 55935.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44468500 -82.2234 249.836 -292.479 249.836 684.658 -105.448 -292.479 -105.448 278.017 GPRESSURE: 44468500 -80.1752 148.768 -387.982 223.494 551.569 -43.6232 -143.936 -167.674 443.039 PRESSAVG: 44468500 -63.9266 24.2387 -37.1314 24.2387 37.0149 30.4737 -37.1314 30.4737 -37.9252 GPRESSAVG: 44468500 -64.5529 25.9543 -36.3216 24.0066 36.2317 29.9978 -35.9272 29.8801 -37.7142 TIMING: 44468500 CPU: 55936.9, 0.009688/step Wall: 55936.9, 0.00968799/step, 14.8859 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44468500 1895.8666 10315.0751 6888.8481 99.8595 -81869.9658 848.8569 0.0000 0.0000 24400.4464 -37421.0133 310.0840 -61821.4597 -37244.4129 309.5100 293.4840 304.8108 349694.5489 -21.6123 -22.0118 PRESSURE: 44469000 -341.162 -130.179 -245.729 -130.179 -78.4072 189 -245.729 189 115.6 GPRESSURE: 44469000 -322.475 -169.014 -289.241 -144.634 -58.8113 134.445 -212.004 16.7286 167.757 PRESSAVG: 44469000 -39.1901 26.449 -20.8473 26.449 47.0853 63.5783 -20.8473 63.5783 -15.4012 GPRESSAVG: 44469000 -38.059 27.6704 -21.4495 27.3757 46.2773 62.5898 -22.6234 62.2879 -14.0213 TIMING: 44469000 CPU: 55941.7, 0.0096841/step Wall: 55941.7, 0.0096841/step, 14.8785 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44469000 1883.4146 10430.3982 6900.5341 88.8487 -81595.1256 743.8983 0.0000 0.0000 24418.1416 -37129.8902 310.3089 -61548.0318 -36955.8005 309.0188 -101.3232 -71.1763 350066.4600 -2.5020 -1.9343 PRESSURE: 44469500 451.708 -99.8436 73.7037 -99.8436 658.707 18.1979 73.7037 18.1979 190.293 GPRESSURE: 44469500 302.494 -193.319 49.0673 -184.226 734.184 59.9374 97.7678 80.6177 333.848 PRESSAVG: 44469500 -61.1163 38.8168 35.6154 38.8168 76.2637 6.30427 35.6154 6.30427 -7.92732 GPRESSAVG: 44469500 -61.6304 38.4525 34.7742 40.3707 74.6282 6.42319 34.9162 6.58137 -6.85701 TIMING: 44469500 CPU: 55946.5, 0.00962555/step Wall: 55946.5, 0.00962555/step, 14.7873 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44469500 1943.1544 10514.6877 6890.4529 101.4421 -81536.1098 769.5389 0.0000 0.0000 24348.8876 -36967.9463 309.4288 -61316.8338 -36802.9898 309.9918 433.5693 456.8420 350901.7772 2.4067 2.0469 LDB: ============= START OF LOAD BALANCING ============== 55950.6 LDB: ============== END OF LOAD BALANCING =============== 55950.6 LDB: =============== DONE WITH MIGRATION ================ 55950.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55951 LDB: Largest compute 2514 load 0.044495 is 13.5% of average load 0.329288 LDB: Average compute 0.012443 is 3.8% of average load 0.329288 LDB: TIME 55951 LOAD: AVG 0.329288 MAX 0.357638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55951 LOAD: AVG 0.329288 MAX 0.357638 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55951 LOAD: AVG 0.329288 MAX 0.348714 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55951 LDB: =============== DONE WITH MIGRATION ================ 55951 Info: useSync: 1 useProxySync: 0 PRESSURE: 44470000 -377.718 76.9533 78.0532 76.9533 -550.682 82.5647 78.0532 82.5647 -215.012 GPRESSURE: 44470000 -284.316 44.9839 259.569 109.893 -461.664 74.4735 96.7029 -117.412 -325.126 PRESSAVG: 44470000 -12.7594 -0.110304 12.7873 -0.110304 36.7728 74.5724 12.7873 74.5724 7.67367 GPRESSAVG: 44470000 -11.8429 1.90233 12.9558 1.19961 36.7482 74.1814 12.0727 75.9109 6.71005 TIMING: 44470000 CPU: 55951.3, 0.00963593/step Wall: 55951.3, 0.00963593/step, 14.8019 hours remaining, 3951.335938 MB of memory 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 1923.7855 10413.3400 6935.7144 104.2138 -81321.3223 597.2571 0.0000 0.0000 24384.7993 -36962.2122 309.8852 -61347.0116 -36783.7840 311.0470 -381.1374 -357.0354 351406.7641 10.5623 10.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44470000 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: 44470500 -423.61 -170.719 -284.585 -170.719 -210.269 10.4507 -284.585 10.4507 -215.837 GPRESSURE: 44470500 -373.942 -357.766 -280.612 90.7451 -199.166 181.355 -270.48 35.2542 -187.06 PRESSAVG: 44470500 -24.1159 -0.400114 12.278 -0.400114 11.9019 25.6939 12.278 25.6939 -7.98731 GPRESSAVG: 44470500 -25.0905 -0.542889 10.9773 -1.74657 13.5371 26.2765 13.0016 26.0199 -7.98247 TIMING: 44470500 CPU: 55956.2, 0.00964576/step Wall: 55956.2, 0.00964576/step, 14.8156 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44470500 1927.4121 10407.3679 6970.0674 91.2624 -81633.3428 658.0360 0.0000 0.0000 24617.2567 -36961.9403 312.8393 -61579.1969 -36780.6675 310.7560 -283.2389 -253.3893 350037.0404 -6.7337 -6.5120 PRESSURE: 44471000 -497.853 197.089 -507.207 197.089 -325.209 187.864 -507.207 187.864 290.345 GPRESSURE: 44471000 -401.328 203.172 -428.949 149.556 -430.469 185.226 -522.591 107.679 360.144 PRESSAVG: 44471000 -22.1218 6.10874 20.7234 6.10874 43.7802 46.737 20.7234 46.737 9.0819 GPRESSAVG: 44471000 -24.2548 8.17441 22.6746 4.59933 43.1098 46.2991 20.9191 47.8852 9.3646 TIMING: 44471000 CPU: 55961, 0.00967635/step Wall: 55961, 0.00967635/step, 14.8613 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44471000 1889.1509 10434.1711 6935.1034 99.9358 -81401.7377 464.4516 0.0000 0.0000 24256.5850 -37322.3398 308.2558 -61578.9249 -37146.9320 309.9332 -177.5724 -157.2174 349500.4020 10.2468 9.4066 LDB: ============= START OF LOAD BALANCING ============== 55966.1 LDB: ============== END OF LOAD BALANCING =============== 55966.1 LDB: =============== DONE WITH MIGRATION ================ 55966.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55966.5 LDB: Largest compute 2514 load 0.043672 is 13.2% of average load 0.330520 LDB: Average compute 0.012524 is 3.8% of average load 0.330520 LDB: TIME 55966.5 LOAD: AVG 0.33052 MAX 0.353951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55966.5 LOAD: AVG 0.33052 MAX 0.353951 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55966.5 LOAD: AVG 0.33052 MAX 0.349355 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55966.5 LDB: =============== DONE WITH MIGRATION ================ 55966.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44471500 -61.0644 -333.084 146.391 -333.084 -285.889 49.5259 146.391 49.5259 -174.944 GPRESSURE: 44471500 -18.1008 -233.85 58.6311 -366.117 -340.823 -82.9481 67.9995 29.2033 -118.869 PRESSAVG: 44471500 11.6679 8.99228 4.03247 8.99228 -5.38795 15.0026 4.03247 15.0026 12.9129 GPRESSAVG: 44471500 11.3367 8.74499 4.84455 7.79576 -6.26532 14.3289 5.73549 15.1011 12.4683 TIMING: 44471500 CPU: 55965.8, 0.00969943/step Wall: 55965.8, 0.00969943/step, 14.8954 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44471500 1889.9127 10510.6342 6908.7589 91.5552 -81707.3298 616.6874 0.0000 0.0000 24474.5591 -37215.2224 311.0259 -61689.7814 -37044.8249 309.2159 -173.9659 -159.2642 348654.5770 6.3976 5.8466 PRESSURE: 44472000 -505.118 -251.808 440.839 -251.808 -367.775 -273.841 440.839 -273.841 104.632 GPRESSURE: 44472000 -425.526 -283.705 392.833 -289.228 -280.208 -129.532 494.376 -105.946 -9.85536 PRESSAVG: 44472000 11.1115 -9.30902 -16.1712 -9.30902 23.695 -36.4134 -16.1712 -36.4134 -9.37823 GPRESSAVG: 44472000 9.14593 -12.1736 -17.1497 -8.22739 24.2564 -36.7173 -16.1916 -33.019 -8.8806 TIMING: 44472000 CPU: 55970.7, 0.00966781/step Wall: 55970.7, 0.0096678/step, 14.8454 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44472000 1928.3222 10278.1698 6914.3526 87.8063 -81806.1213 822.5135 0.0000 0.0000 24252.9638 -37521.9931 308.2098 -61774.9569 -37340.0754 308.9363 -256.0868 -238.5295 350121.9605 8.4761 8.1739 PRESSURE: 44472500 285.262 148.694 248.312 148.694 39.3461 233.944 248.312 233.944 390.507 GPRESSURE: 44472500 211.124 157.718 170.012 -135.938 2.35606 221.615 280.335 240.825 547.108 PRESSAVG: 44472500 36.534 -27.0183 49.1101 -27.0183 21.0957 25.9795 49.1101 25.9795 21.7894 GPRESSAVG: 44472500 37.3648 -26.0209 49.0041 -27.0369 21.6931 25.8985 48.3294 23.6981 20.7859 TIMING: 44472500 CPU: 55975.5, 0.00962549/step Wall: 55975.5, 0.00962549/step, 14.7791 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44472500 1886.2143 10467.8340 6844.0289 95.9057 -81755.4140 875.2124 0.0000 0.0000 24312.2047 -37274.0140 308.9627 -61586.2187 -37104.7047 308.9823 238.3719 253.5294 349820.8762 26.4730 26.6146 LDB: ============= START OF LOAD BALANCING ============== 55981.5 LDB: ============== END OF LOAD BALANCING =============== 55981.5 LDB: =============== DONE WITH MIGRATION ================ 55981.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55981.9 LDB: Largest compute 1640 load 0.039938 is 12.1% of average load 0.330393 LDB: Average compute 0.012460 is 3.8% of average load 0.330393 LDB: TIME 55981.9 LOAD: AVG 0.330393 MAX 0.356472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55981.9 LOAD: AVG 0.330393 MAX 0.356472 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55981.9 LOAD: AVG 0.330393 MAX 0.349569 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55981.9 LDB: =============== DONE WITH MIGRATION ================ 55981.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44473000 -261.708 1.50642 -12.787 1.50642 372.849 43.0194 -12.787 43.0194 -310.033 GPRESSURE: 44473000 -230.395 -151.099 -31.2909 29.7176 454.758 -45.0396 20.4841 -2.05614 -351.63 PRESSAVG: 44473000 13.5116 0.260329 82.6546 0.260329 18.2884 0.171035 82.6546 0.171035 2.4011 GPRESSAVG: 44473000 15.2865 2.02124 82.9297 -0.0789075 18.7624 0.147204 82.9052 -0.278309 1.46657 TIMING: 44473000 CPU: 55980.3, 0.00970761/step Wall: 55980.3, 0.00970761/step, 14.9039 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44473000 1891.9150 10425.2643 6940.5343 79.2241 -81596.3142 582.5552 0.0000 0.0000 24184.1178 -37492.7035 307.3349 -61676.8213 -37314.7336 308.8856 -66.2973 -42.4224 350364.2339 11.4004 11.8385 PRESSURE: 44473500 -216.972 -191.626 16.5073 -191.626 -759.502 -29.8714 16.5073 -29.8714 -195.447 GPRESSURE: 44473500 -249.208 -271.899 23.2531 35.0084 -747.866 -56.3259 26.106 -135.112 -118.156 PRESSAVG: 44473500 -26.867 -15.7996 43.8718 -15.7996 40.7557 21.4662 43.8718 21.4662 -12.7341 GPRESSAVG: 44473500 -25.4205 -16.7029 43.6013 -13.074 41.0661 21.6764 43.0179 20.4264 -13.5352 TIMING: 44473500 CPU: 55985.2, 0.00969153/step Wall: 55985.2, 0.00969153/step, 14.8779 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44473500 1911.6145 10363.8333 6955.8374 82.0574 -81312.0719 676.4985 0.0000 0.0000 24183.3385 -37138.8921 307.3250 -61322.2307 -36960.4801 308.9724 -390.6403 -371.7435 351753.3731 0.3849 0.7035 PRESSURE: 44474000 12.6321 42.4799 -399.498 42.4799 -267.753 212.601 -399.498 212.601 141.685 GPRESSURE: 44474000 -192.447 18.9041 -372.518 -58.8443 -102.888 186.968 -320.356 270.586 194.886 PRESSAVG: 44474000 -55.0987 9.53907 -1.99655 9.53907 44.7748 47.9709 -1.99655 47.9709 17.5536 GPRESSAVG: 44474000 -58.4033 12.7063 -1.35982 8.65911 45.084 48.3519 -3.5498 47.3275 16.0857 TIMING: 44474000 CPU: 55990, 0.0096974/step Wall: 55990, 0.0096974/step, 14.8855 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44474000 1860.6776 10473.2853 6867.3669 93.1751 -81357.4860 559.8412 0.0000 0.0000 24508.2179 -36994.9220 311.4536 -61503.1399 -36811.2083 310.0193 -37.8123 -33.4831 351377.0784 2.4099 0.9221 PRESSURE: 44474500 -66.048 -309.758 282.893 -309.758 -159.115 91.7234 282.893 91.7234 -316.97 GPRESSURE: 44474500 -116.502 -172.975 479.431 -295.58 -76.1879 43.9404 265.301 76.0625 -271.641 PRESSAVG: 44474500 -70.7832 -28.473 14.9621 -28.473 33.7188 79.5642 14.9621 79.5642 -20.1652 GPRESSAVG: 44474500 -71.8866 -28.6855 14.8439 -26.669 33.2606 77.3519 13.9896 78.61 -19.2637 TIMING: 44474500 CPU: 55994.8, 0.00961849/step Wall: 55994.8, 0.00961849/step, 14.7631 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44474500 1927.1841 10343.0081 6922.0009 84.2661 -81638.8452 627.9251 0.0000 0.0000 24308.6185 -37425.8424 308.9171 -61734.4609 -37252.9396 309.7564 -180.7108 -154.7770 350740.7994 -19.0765 -19.2966 LDB: ============= START OF LOAD BALANCING ============== 55997 LDB: ============== END OF LOAD BALANCING =============== 55997 LDB: =============== DONE WITH MIGRATION ================ 55997 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55997.4 LDB: Largest compute 2514 load 0.043225 is 13.1% of average load 0.329488 LDB: Average compute 0.012455 is 3.8% of average load 0.329488 LDB: TIME 55997.4 LOAD: AVG 0.329488 MAX 0.359404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 55997.4 LOAD: AVG 0.329488 MAX 0.359404 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 55997.4 LOAD: AVG 0.329488 MAX 0.34856 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 55997.4 LDB: =============== DONE WITH MIGRATION ================ 55997.4 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 -122.309 -155.777 -288.357 -155.777 -175.007 173.342 -288.357 173.342 141.058 GPRESSURE: 44475000 -30.4227 -277.063 -401.897 -81.3682 -208.249 337.719 -259.219 172.189 105.852 PRESSAVG: 44475000 -20.3346 -19.3475 -0.428055 -19.3475 -8.50765 -27.86 -0.428055 -27.86 20.6257 GPRESSAVG: 44475000 -19.2842 -20.4177 -0.501412 -17.6385 -8.9141 -28.1264 -0.630434 -25.6781 18.8364 TIMING: 44475000 CPU: 55999.7, 0.00972483/step Wall: 55999.7, 0.00972483/step, 14.9249 hours remaining, 3951.335938 MB of memory 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 1912.2070 10532.8114 6873.1274 89.2348 -81160.9006 436.6283 0.0000 0.0000 24239.2180 -37077.6737 308.0351 -61316.8918 -36901.9933 309.9045 -52.0858 -44.2733 350279.6257 -2.7388 -3.1207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44475000 PRESSURE: 44475500 -595.235 -172.184 31.3856 -172.184 -295.124 -4.71664 31.3856 -4.71664 -189.003 GPRESSURE: 44475500 -401.958 -92.5555 2.11987 -12.0223 -312.82 -90.0555 112.816 285.326 -259.207 PRESSAVG: 44475500 -81.3292 16.4294 43.255 16.4294 -18.6582 -33.6859 43.255 -33.6859 11.7327 GPRESSAVG: 44475500 -79.9145 17.0984 44.5344 15.235 -17.9203 -35.112 43.0753 -33.2781 12.322 TIMING: 44475500 CPU: 56004.6, 0.00974087/step Wall: 56004.6, 0.00974087/step, 14.9482 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44475500 1928.9673 10347.2866 6873.6329 97.6187 -81329.5348 583.7594 0.0000 0.0000 24416.1557 -37082.1142 310.2837 -61498.2698 -36906.4595 310.1932 -359.7875 -324.6620 350194.7383 -29.4182 -28.5043 PRESSURE: 44476000 -390.438 195.417 52.6496 195.417 -196.667 -93.0194 52.6496 -93.0194 -662.273 GPRESSURE: 44476000 -231.052 178.548 89.6173 283.762 -137.138 74.7945 40.7462 -81.3451 -761.128 PRESSAVG: 44476000 -2.40366 33.9562 27.5481 33.9562 15.7115 -42.0758 27.5481 -42.0758 -1.34974 GPRESSAVG: 44476000 -5.04407 34.0253 25.5916 31.8812 15.1974 -42.2777 29.1636 -41.6904 -0.666955 TIMING: 44476000 CPU: 56009.4, 0.00970508/step Wall: 56009.4, 0.00970508/step, 14.8919 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44476000 1930.1648 10435.7259 6870.3905 98.8016 -81184.1445 407.3822 0.0000 0.0000 24456.8376 -36984.8419 310.8007 -61441.6795 -36807.3241 311.1044 -416.4595 -376.4395 351233.9066 3.9861 3.1621 LDB: ============= START OF LOAD BALANCING ============== 56012.6 LDB: ============== END OF LOAD BALANCING =============== 56012.6 LDB: =============== DONE WITH MIGRATION ================ 56012.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56013 LDB: Largest compute 2797 load 0.041546 is 12.7% of average load 0.328339 LDB: Average compute 0.012439 is 3.8% of average load 0.328339 LDB: TIME 56013 LOAD: AVG 0.328339 MAX 0.351783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56013 LOAD: AVG 0.328339 MAX 0.351783 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56013 LOAD: AVG 0.328339 MAX 0.347865 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56013 LDB: =============== DONE WITH MIGRATION ================ 56013 Info: useSync: 1 useProxySync: 0 PRESSURE: 44476500 -22.8352 310.737 -63.9932 310.737 -502.607 144.801 -63.9932 144.801 70.6888 GPRESSURE: 44476500 187.537 124.667 -10.9594 308.911 -487.194 194.254 17.2864 191.052 -114.896 PRESSAVG: 44476500 -33.5442 -0.773396 42.103 -0.773396 38.844 15.1745 42.103 15.1745 13.4815 GPRESSAVG: 44476500 -33.0048 -0.762411 41.9102 -1.07846 37.5929 15.8947 42.5816 16.3551 14.1212 TIMING: 44476500 CPU: 56014.3, 0.0097281/step Wall: 56014.3, 0.0097281/step, 14.9259 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44476500 1938.3913 10412.9195 6923.7850 93.4492 -81672.6319 657.2122 0.0000 0.0000 24513.0557 -37133.8191 311.5151 -61646.8747 -36945.1702 311.3607 -151.5844 -138.1844 349310.4372 6.2604 6.2365 PRESSURE: 44477000 -54.4881 200.587 534.894 200.587 -9.48789 -246.745 534.894 -246.745 563.936 GPRESSURE: 44477000 -117.35 190.848 512.178 381.639 129.925 -114.244 406.32 -292.35 605.111 PRESSAVG: 44477000 57.2547 3.49747 25.3865 3.49747 8.44431 9.60626 25.3865 9.60626 -6.30782 GPRESSAVG: 44477000 56.7993 3.36444 24.189 1.89723 9.14227 6.9897 23.5653 8.99558 -6.60933 TIMING: 44477000 CPU: 56019.1, 0.00965138/step Wall: 56019.1, 0.00965138/step, 14.8068 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44477000 1925.5196 10493.2893 6912.5902 81.0845 -81570.4417 655.1455 0.0000 0.0000 24243.4175 -37259.3951 308.0885 -61502.8126 -37087.5070 310.4921 166.6533 205.8952 350812.7777 19.7971 19.7774 PRESSURE: 44477500 144.775 199.306 152.389 199.306 -531.964 143.625 152.389 143.625 154.431 GPRESSURE: 44477500 42.6324 282.496 212.858 26.0474 -396.437 161.947 1.59967 64.5256 128.497 PRESSAVG: 44477500 14.6832 -10.3545 30.1381 -10.3545 -31.8915 60.2167 30.1381 60.2167 -26.7143 GPRESSAVG: 44477500 13.4133 -10.0724 29.055 -8.95731 -32.347 61.2717 31.274 58.2009 -25.8311 TIMING: 44477500 CPU: 56024, 0.00967488/step Wall: 56024, 0.00967488/step, 14.8415 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44477500 1911.1983 10455.9047 6881.1850 96.0745 -81501.1928 521.2689 0.0000 0.0000 24316.9672 -37318.5943 309.0232 -61635.5615 -37142.2455 308.7015 -77.5860 -75.1026 350187.0909 -14.6409 -14.9216 LDB: ============= START OF LOAD BALANCING ============== 56028.1 LDB: ============== END OF LOAD BALANCING =============== 56028.1 LDB: =============== DONE WITH MIGRATION ================ 56028.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56028.5 LDB: Largest compute 2504 load 0.042911 is 13.1% of average load 0.328739 LDB: Average compute 0.012466 is 3.8% of average load 0.328739 LDB: TIME 56028.5 LOAD: AVG 0.328739 MAX 0.353573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56028.5 LOAD: AVG 0.328739 MAX 0.353573 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56028.5 LOAD: AVG 0.328739 MAX 0.34798 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56028.5 LDB: =============== DONE WITH MIGRATION ================ 56028.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44478000 -116.664 292.712 82.5693 292.712 -150.191 22.0311 82.5693 22.0311 -308.616 GPRESSURE: 44478000 0.424921 269.515 155.487 364.315 -224.405 164.961 132.906 -162.621 -267.205 PRESSAVG: 44478000 -43.079 -25.1553 -1.34369 -25.1553 3.36438 -77.4549 -1.34369 -77.4549 -11.5271 GPRESSAVG: 44478000 -43.2544 -23.8929 -0.167663 -26.6601 2.21203 -76.0723 0.618773 -75.244 -11.0445 TIMING: 44478000 CPU: 56028.8, 0.00973299/step Wall: 56028.8, 0.00973298/step, 14.9293 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44478000 1953.5451 10420.0020 6847.5614 89.1502 -81598.0050 495.6465 0.0000 0.0000 24447.5945 -37344.5053 310.6832 -61792.0998 -37154.8920 309.9911 -191.8237 -163.7284 350395.7853 -17.0806 -17.3623 PRESSURE: 44478500 -397.642 12.7259 -136.635 12.7259 -256.708 294.489 -136.635 294.489 56.6725 GPRESSURE: 44478500 -363.784 -200.414 -81.1058 -154.163 -158.686 248.646 81.359 360.271 -14.9504 PRESSAVG: 44478500 -1.28595 20.5251 39.2332 20.5251 -21.5121 9.32066 39.2332 9.32066 -4.19645 GPRESSAVG: 44478500 -1.76829 18.5512 40.0311 20.5492 -20.7943 8.1181 40.2278 11.3798 -2.79748 TIMING: 44478500 CPU: 56033.7, 0.00969239/step Wall: 56033.7, 0.00969239/step, 14.8657 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44478500 1872.7387 10351.4437 6995.0847 81.6392 -81269.9033 532.5779 0.0000 0.0000 24254.3773 -37182.0418 308.2278 -61436.4191 -36993.4695 309.6364 -199.2258 -179.1403 350153.0571 -8.9982 -8.4534 PRESSURE: 44479000 -100.142 151.089 -63.7474 151.089 385.793 96.8844 -63.7474 96.8844 -63.4433 GPRESSURE: 44479000 -116.915 244.439 -61.1058 114.782 347.612 183.623 52.956 -1.5779 78.9909 PRESSAVG: 44479000 -11.9416 25.3328 -16.5363 25.3328 -13.0638 -24.4082 -16.5363 -24.4082 6.78988 GPRESSAVG: 44479000 -11.7091 24.4702 -16.4205 25.0462 -13.4526 -22.2984 -17.0706 -24.1581 7.02263 TIMING: 44479000 CPU: 56038.5, 0.00962886/step Wall: 56038.5, 0.00962886/step, 14.7669 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44479000 1900.5988 10415.7187 6922.9877 90.4303 -81670.6833 658.7354 0.0000 0.0000 24520.2316 -37161.9809 311.6063 -61682.2125 -36991.4938 310.0101 74.0694 103.2294 347944.5888 -6.0718 -6.0464 LDB: ============= START OF LOAD BALANCING ============== 56043.5 LDB: ============== END OF LOAD BALANCING =============== 56043.5 LDB: =============== DONE WITH MIGRATION ================ 56043.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56043.9 LDB: Largest compute 2514 load 0.044525 is 13.5% of average load 0.329678 LDB: Average compute 0.012469 is 3.8% of average load 0.329678 LDB: TIME 56043.9 LOAD: AVG 0.329678 MAX 0.361817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56043.9 LOAD: AVG 0.329678 MAX 0.361817 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56043.9 LOAD: AVG 0.329678 MAX 0.34801 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56043.9 LDB: =============== DONE WITH MIGRATION ================ 56043.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44479500 -331.568 162.223 393.662 162.223 -252.187 30.7483 393.662 30.7483 -987.867 GPRESSURE: 44479500 -154.217 70.6648 374.816 104.038 -382.998 -7.71102 233.849 -38.711 -944.043 PRESSAVG: 44479500 -3.18161 23.7262 -35.0507 23.7262 26.6288 31.5687 -35.0507 31.5687 -14.0258 GPRESSAVG: 44479500 -3.33107 24.5076 -36.5823 21.6623 27.3138 32.4669 -35.67 31.2686 -14.879 TIMING: 44479500 CPU: 56043.3, 0.00964359/step Wall: 56043.3, 0.00964359/step, 14.7882 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44479500 1897.9156 10483.5693 6887.5164 89.3830 -81651.4169 638.3557 0.0000 0.0000 24451.7826 -37202.8943 310.7364 -61654.6769 -37026.1558 309.4126 -523.8738 -493.7527 350491.2064 3.1405 3.0346 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 -616.585 -257.215 17.3284 -257.215 -412.474 -59.8519 17.3284 -59.8519 -76.9446 GPRESSURE: 44480000 -530.268 -147.449 -40.698 -23.7237 -334.996 47.0224 70.7271 -105.658 -124.848 PRESSAVG: 44480000 -17.4924 1.90531 16.2327 1.90531 42.3533 0.777482 16.2327 0.777482 -28.6447 GPRESSAVG: 44480000 -16.6826 2.33911 16.8372 1.28495 42.7005 -0.339451 19.6169 -1.56335 -30.3125 TIMING: 44480000 CPU: 56048.1, 0.00968773/step Wall: 56048.1, 0.00968773/step, 14.8545 hours remaining, 3951.335938 MB of memory 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 1925.8802 10371.6239 6960.5640 81.7313 -81668.8422 573.9925 0.0000 0.0000 24328.5287 -37426.5217 309.1701 -61755.0503 -37255.9703 309.5661 -368.6680 -330.0375 350561.9672 -1.2613 -1.4315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44480000 PRESSURE: 44480500 -99.0004 132.397 -27.8797 132.397 164.898 190.907 -27.8797 190.907 -67.0964 GPRESSURE: 44480500 -135.153 157.132 -76.9469 125.471 89.9013 109.188 -23.2968 -21.3566 45.8026 PRESSAVG: 44480500 1.59522 20.2345 -30.817 20.2345 -14.8158 -37.5149 -30.817 -37.5149 -16.3551 GPRESSAVG: 44480500 1.02355 24.2406 -29.2741 21.1777 -16.3324 -39.2848 -30.419 -37.8319 -14.0623 TIMING: 44480500 CPU: 56053, 0.00967952/step Wall: 56053, 0.00967952/step, 14.8406 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44480500 1884.3838 10371.4521 6876.0092 101.7136 -81403.9722 499.1301 0.0000 0.0000 24393.6751 -37277.6083 309.9980 -61671.2835 -37098.1105 308.3868 -0.3996 0.1835 351402.6638 -9.8586 -9.7904 LDB: ============= START OF LOAD BALANCING ============== 56059 LDB: ============== END OF LOAD BALANCING =============== 56059 LDB: =============== DONE WITH MIGRATION ================ 56059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56059.4 LDB: Largest compute 2514 load 0.047574 is 14.5% of average load 0.328974 LDB: Average compute 0.012441 is 3.8% of average load 0.328974 LDB: TIME 56059.4 LOAD: AVG 0.328974 MAX 0.35612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56059.4 LOAD: AVG 0.328974 MAX 0.35612 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56059.4 LOAD: AVG 0.328974 MAX 0.347138 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56059.4 LDB: =============== DONE WITH MIGRATION ================ 56059.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44481000 719.455 117.399 -246.203 117.399 -574.254 342.964 -246.203 342.964 291.61 GPRESSURE: 44481000 468.918 64.1225 -171.541 20.7811 -331.603 411.734 -103.093 202.102 409.443 PRESSAVG: 44481000 1.09007 29.3493 -43.3392 29.3493 0.206216 -33.4458 -43.3392 -33.4458 13.0331 GPRESSAVG: 44481000 0.301334 30.4271 -43.0443 27.8639 -0.0077611 -31.8494 -42.735 -33.9008 14.2238 TIMING: 44481000 CPU: 56057.8, 0.00966936/step Wall: 56057.8, 0.00966936/step, 14.8237 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44481000 1871.0435 10601.1160 6864.0511 89.2654 -81546.2533 716.4610 0.0000 0.0000 24350.6295 -37053.6868 309.4510 -61404.3162 -36879.3053 309.5767 145.6038 182.2526 351930.9550 4.7764 4.8391 PRESSURE: 44481500 -142.003 192.369 -470.703 192.369 352.955 150.702 -470.703 150.702 -539.825 GPRESSURE: 44481500 -193.454 76.2618 -531.776 288.204 312.876 109.957 -284.063 141.567 -376.868 PRESSAVG: 44481500 59.3099 9.19921 -11.5498 9.19921 -36.2392 6.37672 -11.5498 6.37672 10.0084 GPRESSAVG: 44481500 57.7387 8.05073 -11.6563 9.44074 -36.1654 6.38085 -10.9575 7.43338 9.59512 TIMING: 44481500 CPU: 56062.7, 0.00971803/step Wall: 56062.7, 0.00971803/step, 14.8969 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44481500 1927.0320 10568.0711 6941.4635 94.3138 -81314.5783 549.7679 0.0000 0.0000 24265.6808 -36968.2491 308.3714 -61233.9299 -36800.0217 310.5881 -109.6244 -85.8154 351556.0882 11.0264 10.3895 PRESSURE: 44482000 327.836 201.315 82.4315 201.315 872.993 -8.67201 82.4315 -8.67201 291.822 GPRESSURE: 44482000 254.531 234.324 148.526 89.8088 916.953 71.9682 -59.3603 -157.528 318.328 PRESSAVG: 44482000 18.8319 41.857 -41.7687 41.857 0.651511 -3.45483 -41.7687 -3.45483 17.7675 GPRESSAVG: 44482000 17.3632 42.1359 -42.1177 42.2273 2.06765 -2.61674 -41.6392 -3.00426 17.1831 TIMING: 44482000 CPU: 56067.5, 0.00969277/step Wall: 56067.5, 0.00969277/step, 14.8569 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44482000 1899.4987 10520.0732 6888.1547 79.3597 -81603.3516 661.1854 0.0000 0.0000 24434.7217 -37120.3582 310.5196 -61555.0799 -36953.3882 310.9971 497.5503 496.6041 352084.6269 12.4170 12.2046 PRESSURE: 44482500 -174.435 -80.7552 -297.264 -80.7552 -499.369 203.253 -297.264 203.253 11.1557 GPRESSURE: 44482500 -178.592 9.11911 -145.085 95.6737 -379.746 376.33 -55.9014 205.496 -84.6238 PRESSAVG: 44482500 -25.0359 8.9528 13.3462 8.9528 -4.27844 -46.2565 13.3462 -46.2565 4.90982 GPRESSAVG: 44482500 -24.5308 9.51729 13.548 8.66452 -5.68592 -47.6584 15.0365 -44.4114 3.73296 TIMING: 44482500 CPU: 56072.4, 0.00968584/step Wall: 56072.4, 0.00968584/step, 14.8449 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44482500 1911.9724 10477.5608 6895.0825 82.1309 -81491.9687 546.5664 0.0000 0.0000 24403.6194 -37175.0363 310.1244 -61578.6557 -37002.7586 309.6127 -220.8828 -214.3206 351311.1947 -8.1348 -8.8279 LDB: ============= START OF LOAD BALANCING ============== 56074.6 LDB: ============== END OF LOAD BALANCING =============== 56074.6 LDB: =============== DONE WITH MIGRATION ================ 56074.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56075 LDB: Largest compute 2514 load 0.050790 is 15.4% of average load 0.329135 LDB: Average compute 0.012427 is 3.8% of average load 0.329135 LDB: TIME 56075 LOAD: AVG 0.329135 MAX 0.355058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56075 LOAD: AVG 0.329135 MAX 0.355058 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56075 LOAD: AVG 0.329135 MAX 0.348463 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56075 LDB: =============== DONE WITH MIGRATION ================ 56075 Info: useSync: 1 useProxySync: 0 PRESSURE: 44483000 -373.157 171.366 -79.0415 171.366 -209.697 4.66709 -79.0415 4.66709 -112.892 GPRESSURE: 44483000 -368.356 95.8826 -85.3102 285.002 -67.3197 124.61 -110.432 -84.9602 -177.959 PRESSAVG: 44483000 -27.4076 30.0719 12.2259 30.0719 22.5776 -32.2174 12.2259 -32.2174 30.2229 GPRESSAVG: 44483000 -27.0642 29.1677 10.2006 31.5802 21.9853 -32.2324 12.7811 -32.3102 30.4881 TIMING: 44483000 CPU: 56077.3, 0.00978839/step Wall: 56077.3, 0.00978839/step, 15.0007 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44483000 1877.3986 10413.0066 6910.8101 89.4344 -81639.5911 615.3775 0.0000 0.0000 24476.6996 -37256.8644 311.0531 -61733.5640 -37077.6138 310.1190 -231.9153 -204.5447 348367.6052 8.4643 8.4697 PRESSURE: 44483500 234.075 26.2915 -104.935 26.2915 625.928 134.842 -104.935 134.842 580.447 GPRESSURE: 44483500 442.869 51.3914 -33.3997 -0.353862 577.324 135.656 -257.845 145.053 557.69 PRESSAVG: 44483500 45.6134 -8.32641 23.2102 -8.32641 -48.0234 19.7459 23.2102 19.7459 -0.889197 GPRESSAVG: 44483500 48.4472 -7.21903 23.2267 -10.288 -46.3136 18.426 20.4331 20.2909 -1.77962 TIMING: 44483500 CPU: 56082.1, 0.00973477/step Wall: 56082.1, 0.00973477/step, 14.9172 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44483500 1851.3089 10384.8510 6958.2862 90.9532 -81537.1116 641.0824 0.0000 0.0000 24484.5247 -37126.1052 311.1525 -61610.6299 -36946.1187 309.6176 480.1501 525.9612 349637.8346 -1.0997 0.1180 PRESSURE: 44484000 -160.498 -248.313 -16.4044 -248.313 -659.113 -40.6604 -16.4044 -40.6604 375.302 GPRESSURE: 44484000 -74.8859 -298.411 -168.011 -259.05 -675.092 -138.014 121.826 48.4284 337.472 PRESSAVG: 44484000 -51.3369 -10.1289 -19.0526 -10.1289 57.2006 -37.5624 -19.0526 -37.5624 11.0283 GPRESSAVG: 44484000 -54.1627 -10.802 -18.5906 -9.3317 57.7103 -37.2529 -15.671 -37.0306 9.42156 TIMING: 44484000 CPU: 56087, 0.00968156/step Wall: 56087, 0.00968156/step, 14.8343 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44484000 1927.3636 10300.3139 6930.1523 94.1499 -81420.4415 602.6891 0.0000 0.0000 24619.5457 -36946.2269 312.8684 -61565.7726 -36765.8225 310.1053 -148.1030 -137.5021 351014.1049 5.6307 4.3230 LDB: ============= START OF LOAD BALANCING ============== 56090.1 LDB: ============== END OF LOAD BALANCING =============== 56090.1 LDB: =============== DONE WITH MIGRATION ================ 56090.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56090.5 LDB: Largest compute 2515 load 0.045960 is 13.9% of average load 0.331343 LDB: Average compute 0.012488 is 3.8% of average load 0.331343 LDB: TIME 56090.5 LOAD: AVG 0.331343 MAX 0.358089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56090.5 LOAD: AVG 0.331343 MAX 0.358089 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56090.5 LOAD: AVG 0.331343 MAX 0.350911 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56090.5 LDB: =============== DONE WITH MIGRATION ================ 56090.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44484500 -158.21 -185.99 -71.1802 -185.99 -61.1409 -36.2332 -71.1802 -36.2332 40.9782 GPRESSURE: 44484500 -62.731 -403.529 -216.419 -210.492 -61.0823 67.8429 59.3568 119.16 101.437 PRESSAVG: 44484500 -3.31548 -38.3445 20.9116 -38.3445 36.0419 -72.0325 20.9116 -72.0325 6.98708 GPRESSAVG: 44484500 -4.4181 -37.7286 19.4354 -37.7456 33.6064 -71.2117 21.5598 -72.0195 6.34388 TIMING: 44484500 CPU: 56091.8, 0.0097322/step Wall: 56091.8, 0.0097322/step, 14.9105 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44484500 1943.6337 10373.6816 6903.7690 93.5156 -81184.4173 639.3373 0.0000 0.0000 24408.3502 -36822.1299 310.1845 -61230.4801 -36651.7321 310.2761 -59.4576 -7.4588 352244.1641 13.2378 11.8441 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 -303.397 -115.558 68.1359 -115.558 6.22369 -59.0567 68.1359 -59.0567 -89.9179 GPRESSURE: 44485000 -224.13 -93.9717 145.442 -225.808 83.0014 -183.689 6.85663 -256.739 -178.668 PRESSAVG: 44485000 -23.7691 1.32164 9.79602 1.32164 31.7373 8.21492 9.79602 8.21492 -15.483 GPRESSAVG: 44485000 -23.9775 0.479036 10.6019 1.79243 31.9272 9.47393 8.14419 7.68524 -15.8773 TIMING: 44485000 CPU: 56096.7, 0.00973449/step Wall: 56096.7, 0.0097345/step, 14.9127 hours remaining, 3951.335938 MB of memory 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 1853.4569 10391.0489 6867.8980 85.3405 -81275.3744 534.7673 0.0000 0.0000 24591.7088 -36951.1541 312.5146 -61542.8630 -36770.0081 310.5629 -129.0304 -106.5990 351073.0797 -2.5049 -2.6425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44485000 PRESSURE: 44485500 -388.973 31.0007 -249.258 31.0007 422.072 -119.264 -249.258 -119.264 101.962 GPRESSURE: 44485500 -236.804 33.3296 -208.796 -151.959 493.938 -24.2259 -259.81 -266.596 27.538 PRESSAVG: 44485500 -57.8752 15.3917 -13.4496 15.3917 49.3884 -35.8109 -13.4496 -35.8109 5.62462 GPRESSAVG: 44485500 -58.6651 19.3556 -12.1352 15.4651 49.8471 -36.2702 -15.7583 -35.9815 6.61835 TIMING: 44485500 CPU: 56101.5, 0.00956596/step Wall: 56101.5, 0.00956596/step, 14.6532 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44485500 1896.4976 10417.2066 6837.1260 95.8479 -81302.0800 663.1697 0.0000 0.0000 24432.5096 -36959.7226 310.4915 -61392.2322 -36787.6579 310.6814 45.0203 94.8906 351214.3214 -0.9540 -0.7332 LDB: ============= START OF LOAD BALANCING ============== 56105.6 LDB: ============== END OF LOAD BALANCING =============== 56105.6 LDB: =============== DONE WITH MIGRATION ================ 56105.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56106 LDB: Largest compute 2515 load 0.048495 is 14.7% of average load 0.329435 LDB: Average compute 0.012431 is 3.8% of average load 0.329435 LDB: TIME 56106 LOAD: AVG 0.329435 MAX 0.359483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56106 LOAD: AVG 0.329435 MAX 0.359483 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56106 LOAD: AVG 0.329435 MAX 0.346832 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56106 LDB: =============== DONE WITH MIGRATION ================ 56106 Info: useSync: 1 useProxySync: 0 PRESSURE: 44486000 241.047 98.9703 -403.214 98.9703 211.629 -37.8091 -403.214 -37.8091 -252.204 GPRESSURE: 44486000 68.2989 161.745 -492.608 -1.77046 320.008 18.0268 -369.356 -245.173 -137.447 PRESSAVG: 44486000 9.65455 -15.8194 -24.8044 -15.8194 29.6094 52.6513 -24.8044 52.6513 -10.2278 GPRESSAVG: 44486000 8.38389 -16.7743 -25.9836 -15.959 29.2531 51.557 -27.3197 52.5192 -9.25387 TIMING: 44486000 CPU: 56106.3, 0.00967934/step Wall: 56106.3, 0.00967934/step, 14.8255 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44486000 1886.4414 10596.2425 6955.1765 101.3605 -81542.2416 558.2778 0.0000 0.0000 24574.4948 -36870.2480 312.2959 -61444.7428 -36696.5405 310.7884 66.8243 83.6198 351837.2679 9.6787 9.4610 PRESSURE: 44486500 8.82383 -274.082 -26.0393 -274.082 -309.2 408.716 -26.0393 408.716 426.558 GPRESSURE: 44486500 163.704 -215.827 1.32316 -279.048 -173.226 405.994 -35.8285 399.108 348.712 PRESSAVG: 44486500 5.42293 -4.92084 -21.2141 -4.92084 -31.948 19.2346 -21.2141 19.2346 8.10616 GPRESSAVG: 44486500 7.42773 -6.15642 -21.2825 -3.85597 -31.7569 20.1689 -20.0555 19.0288 9.13215 TIMING: 44486500 CPU: 56111.2, 0.00971524/step Wall: 56111.2, 0.00971524/step, 14.8792 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44486500 1866.6669 10362.8037 6943.2189 93.1442 -81538.0744 682.6828 0.0000 0.0000 24579.1362 -37010.4215 312.3549 -61589.5577 -36830.0176 311.4654 42.0604 113.0634 350186.9420 -6.1396 -5.0657 PRESSURE: 44487000 201.31 -9.38592 98.1819 -9.38592 -846.596 193.266 98.1819 193.266 445.889 GPRESSURE: 44487000 185.247 -125.618 -1.84668 -174.455 -712.1 203.516 143.106 188.349 399.036 PRESSAVG: 44487000 -4.85341 -37.2881 -11.5994 -37.2881 34.2349 3.2013 -11.5994 3.2013 16.0004 GPRESSAVG: 44487000 -4.35364 -37.1841 -9.56324 -37.3139 33.2148 3.28317 -10.4455 4.00985 18.1686 TIMING: 44487000 CPU: 56116, 0.00964663/step Wall: 56116, 0.00964663/step, 14.7727 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44487000 1922.5057 10366.6332 6901.4349 78.2068 -81357.1505 559.3565 0.0000 0.0000 24529.9910 -36999.0225 311.7303 -61529.0135 -36816.4130 310.2328 -66.4657 -42.6055 351695.2753 15.1273 15.6766 LDB: ============= START OF LOAD BALANCING ============== 56121.1 LDB: ============== END OF LOAD BALANCING =============== 56121.1 LDB: =============== DONE WITH MIGRATION ================ 56121.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56121.5 LDB: Largest compute 2515 load 0.042362 is 12.9% of average load 0.328222 LDB: Average compute 0.012453 is 3.8% of average load 0.328222 LDB: TIME 56121.5 LOAD: AVG 0.328222 MAX 0.353779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56121.5 LOAD: AVG 0.328222 MAX 0.353779 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56121.5 LOAD: AVG 0.328222 MAX 0.346961 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56121.5 LDB: =============== DONE WITH MIGRATION ================ 56121.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44487500 -279.315 20.2775 -280.879 20.2775 -378.458 -34.4693 -280.879 -34.4693 -609.474 GPRESSURE: 44487500 -211.373 140.98 -58.0286 -99.1954 -465.959 -38.2201 -398.533 -21.825 -535.965 PRESSAVG: 44487500 5.05557 28.6996 -41.8612 28.6996 13.7201 4.38272 -41.8612 4.38272 -39.4907 GPRESSAVG: 44487500 4.5107 29.8712 -45.0519 28.026 13.6342 4.60742 -41.2568 5.26942 -39.1232 TIMING: 44487500 CPU: 56120.8, 0.00961004/step Wall: 56120.8, 0.00961004/step, 14.7154 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44487500 1956.8196 10450.2382 6893.7915 94.4766 -81629.3417 639.0955 0.0000 0.0000 24414.8056 -37180.1147 310.2665 -61594.9203 -37011.7467 309.7997 -422.4159 -404.4324 351195.2552 -6.9050 -6.9928 PRESSURE: 44488000 -197.392 -64.0631 229.594 -64.0631 -225.718 -249.997 229.594 -249.997 -37.2593 GPRESSURE: 44488000 -154.692 -69.0417 30.4273 102.884 -230.018 -337.201 81.8356 -359.468 -51.681 PRESSAVG: 44488000 -10.0495 -25.6939 9.12377 -25.6939 11.8433 60.6267 9.12377 60.6267 21.7025 GPRESSAVG: 44488000 -10.7339 -23.9568 8.65435 -24.2863 10.5151 59.567 10.5918 61.4188 23.2365 TIMING: 44488000 CPU: 56125.6, 0.00963715/step Wall: 56125.6, 0.00963715/step, 14.7555 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44488000 1932.2835 10362.9693 6828.5026 96.5350 -81525.4178 623.0638 0.0000 0.0000 24335.6004 -37346.4632 309.2600 -61682.0637 -37162.4885 309.5441 -153.4561 -145.4636 349444.3399 7.8321 7.6726 PRESSURE: 44488500 -98.7642 -117.025 -636.878 -117.025 -9.24197 196.023 -636.878 196.023 -155.342 GPRESSURE: 44488500 122.93 74.9197 -469.865 5.21315 -21.5124 184.548 -485.72 51.9515 -266.831 PRESSAVG: 44488500 -15.7336 10.8983 -49.6511 10.8983 20.0654 38.7993 -49.6511 38.7993 -25.0086 GPRESSAVG: 44488500 -13.2553 11.6047 -48.2353 10.4463 21.2175 39.4316 -50.8661 38.8282 -24.8096 TIMING: 44488500 CPU: 56130.5, 0.00978553/step Wall: 56130.5, 0.00978552/step, 14.9814 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44488500 1904.3736 10548.5872 6913.3822 100.8446 -81681.1270 708.8255 0.0000 0.0000 24440.8291 -37064.2847 310.5972 -61505.1138 -36887.1040 310.2834 -87.7827 -55.1377 349734.6046 -6.8922 -5.6158 LDB: ============= START OF LOAD BALANCING ============== 56136.6 LDB: ============== END OF LOAD BALANCING =============== 56136.6 LDB: =============== DONE WITH MIGRATION ================ 56136.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56137 LDB: Largest compute 2514 load 0.049632 is 15.1% of average load 0.329129 LDB: Average compute 0.012467 is 3.8% of average load 0.329129 LDB: TIME 56137 LOAD: AVG 0.329129 MAX 0.356324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56137 LOAD: AVG 0.329129 MAX 0.356324 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56137 LOAD: AVG 0.329129 MAX 0.348521 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56137 LDB: =============== DONE WITH MIGRATION ================ 56137 Info: useSync: 1 useProxySync: 0 PRESSURE: 44489000 200.549 131.478 -208.609 131.478 279.87 316.7 -208.609 316.7 283.242 GPRESSURE: 44489000 227.365 -14.0273 -128.773 199.223 238.065 394.18 -249.265 273.048 355.725 PRESSAVG: 44489000 -1.63762 24.1825 -4.15637 24.1825 16.708 70.7547 -4.15637 70.7547 -10.8866 GPRESSAVG: 44489000 -0.698406 24.5956 -4.77889 25.6531 16.8211 69.804 -4.42224 70.4295 -12.2222 TIMING: 44489000 CPU: 56135.4, 0.00978951/step Wall: 56135.4, 0.00978952/step, 14.9861 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44489000 1871.7190 10503.0080 6905.6448 92.1870 -81515.1384 499.5219 0.0000 0.0000 24537.8785 -37105.1790 311.8306 -61643.0576 -36930.5314 311.0757 254.5537 273.7186 349882.0412 1.3946 1.3002 PRESSURE: 44489500 -266.984 -50.3773 50.8889 -50.3773 171.452 -37.0275 50.8889 -37.0275 391.813 GPRESSURE: 44489500 -289.88 48.3142 75.4604 -7.94888 151.199 44.9603 209.144 -124.821 464.166 PRESSAVG: 44489500 29.451 -0.896885 -7.18705 -0.896885 -40.5707 65.3181 -7.18705 65.3181 41.7062 GPRESSAVG: 44489500 30.3448 -1.71926 -6.46391 -2.76351 -41.4412 65.5337 -7.37132 66.0103 43.1525 TIMING: 44489500 CPU: 56140.3, 0.00968231/step Wall: 56140.3, 0.00968231/step, 14.8207 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44489500 1879.1191 10438.2835 6976.8189 95.8703 -81551.8905 625.5047 0.0000 0.0000 24383.2338 -37153.0603 309.8653 -61536.2941 -36982.7423 310.2578 98.7604 108.4952 351020.8640 10.1955 10.6854 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 313.882 -162.288 -77.2013 -162.288 245.672 4.86574 -77.2013 4.86574 -895.651 GPRESSURE: 44490000 376.821 -65.1309 -65.0898 -29.5117 174.847 44.3073 129.941 -133.701 -827.779 PRESSAVG: 44490000 -13.2715 35.6463 -18.536 35.6463 1.17792 12.9918 -18.536 12.9918 17.268 GPRESSAVG: 44490000 -13.0223 37.643 -17.8464 35.9691 0.439877 13.8972 -17.9888 10.197 16.5466 TIMING: 44490000 CPU: 56145.2, 0.0097797/step Wall: 56145.2, 0.0097797/step, 14.9684 hours remaining, 3951.335938 MB of memory 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 1968.8740 10535.1121 6882.7538 96.9984 -81127.1417 554.5605 0.0000 0.0000 24435.0901 -36653.7528 310.5243 -61088.8429 -36481.6350 310.5164 -112.0325 -92.0369 353145.3829 1.7248 1.3214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44490000 PRESSURE: 44490500 482.965 -4.79482 -69.1102 -4.79482 -15.2918 -158.37 -69.1102 -158.37 702.545 GPRESSURE: 44490500 524.131 257.148 -74.3746 52.6615 -7.49076 -233.844 -77.0481 -97.0294 717.856 PRESSAVG: 44490500 -38.9491 -11.1381 -5.66982 -11.1381 1.70556 -8.87813 -5.66982 -8.87813 11.4166 GPRESSAVG: 44490500 -38.289 -12.8527 -5.41508 -10.5684 2.94099 -9.75486 -4.32127 -9.70315 10.4971 TIMING: 44490500 CPU: 56150.1, 0.0098109/step Wall: 56150.1, 0.0098109/step, 15.0148 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44490500 1888.5292 10454.7689 6929.7766 89.8455 -81042.1317 487.1297 0.0000 0.0000 24457.0186 -36735.0633 310.8030 -61192.0819 -36560.9608 311.4458 390.0728 411.4987 349837.8655 -8.6090 -8.2836 LDB: ============= START OF LOAD BALANCING ============== 56152.3 LDB: ============== END OF LOAD BALANCING =============== 56152.3 LDB: =============== DONE WITH MIGRATION ================ 56152.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56152.6 LDB: Largest compute 2514 load 0.050686 is 15.4% of average load 0.329932 LDB: Average compute 0.012487 is 3.8% of average load 0.329932 LDB: TIME 56152.6 LOAD: AVG 0.329932 MAX 0.356512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56152.6 LOAD: AVG 0.329932 MAX 0.356512 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56152.7 LOAD: AVG 0.329932 MAX 0.349008 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56152.7 LDB: =============== DONE WITH MIGRATION ================ 56152.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44491000 -42.9613 -208.326 -299.08 -208.326 324.647 -297.372 -299.08 -297.372 -148.524 GPRESSURE: 44491000 -97.1812 -299.632 -501.211 -103.351 313.45 -265.342 -382.17 -265.306 -13.5733 PRESSAVG: 44491000 -10.5783 36.7355 3.65306 36.7355 55.491 2.12849 3.65306 2.12849 20.9625 GPRESSAVG: 44491000 -10.9534 35.5428 6.09896 35.1089 53.8454 1.9454 2.61906 0.115841 20.3046 TIMING: 44491000 CPU: 56154.9, 0.0097162/step Wall: 56154.9, 0.0097162/step, 14.8685 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44491000 1866.8111 10389.0036 6909.3164 91.6689 -81440.1319 632.6372 0.0000 0.0000 24562.5715 -36988.1232 312.1444 -61550.6947 -36809.4170 311.6812 44.3872 67.5651 350668.9585 21.9584 21.0655 PRESSURE: 44491500 234.864 358.841 -165.288 358.841 396.434 69.2238 -165.288 69.2238 512.267 GPRESSURE: 44491500 460.495 230.561 -285.759 201.453 267.683 9.26604 -145.482 -81.126 477.415 PRESSAVG: 44491500 -34.9627 -42.2159 -13.7514 -42.2159 -16.7502 -25.2597 -13.7514 -25.2597 10.4736 GPRESSAVG: 44491500 -33.9664 -43.9121 -15.5463 -41.6854 -17.4822 -24.6328 -13.2653 -25.3075 9.1984 TIMING: 44491500 CPU: 56159.7, 0.00964538/step Wall: 56159.7, 0.00964538/step, 14.7588 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44491500 1855.5284 10618.3777 6919.0245 88.1195 -81798.5233 714.5688 0.0000 0.0000 24423.4163 -37179.4881 310.3760 -61602.9044 -37006.6231 309.6916 381.1883 401.8646 348928.6880 -13.7464 -14.0834 PRESSURE: 44492000 -31.6458 296.67 275.851 296.67 -66.4684 210.621 275.851 210.621 -133.154 GPRESSURE: 44492000 -72.2639 189.238 495.781 301.016 -3.7698 243.519 83.4668 200.24 -68.2814 PRESSAVG: 44492000 11.5622 -14.4155 2.69758 -14.4155 7.79006 43.0777 2.69758 43.0777 0.417297 GPRESSAVG: 44492000 11.3716 -14.9316 2.16891 -15.4649 7.97707 43.2222 0.765705 43.6 -0.281041 TIMING: 44492000 CPU: 56164.6, 0.0096821/step Wall: 56164.6, 0.0096821/step, 14.8136 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44492000 1911.5459 10366.8519 6864.6678 85.9966 -81911.4399 812.9055 0.0000 0.0000 24399.1874 -37470.2849 310.0680 -61869.4723 -37292.8913 309.6788 -77.0893 -48.1050 350464.5786 6.5899 6.3559 LDB: ============= START OF LOAD BALANCING ============== 56167.7 LDB: ============== END OF LOAD BALANCING =============== 56167.7 LDB: =============== DONE WITH MIGRATION ================ 56167.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56168.1 LDB: Largest compute 95 load 0.043379 is 13.1% of average load 0.330998 LDB: Average compute 0.012471 is 3.8% of average load 0.330998 LDB: TIME 56168.1 LOAD: AVG 0.330998 MAX 0.360689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56168.1 LOAD: AVG 0.330998 MAX 0.360689 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56168.1 LOAD: AVG 0.330998 MAX 0.349603 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56168.1 LDB: =============== DONE WITH MIGRATION ================ 56168.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44492500 -204.101 -97.1478 116.711 -97.1478 -96.9027 250.322 116.711 250.322 -321.044 GPRESSURE: 44492500 -52.6899 227.575 171.474 -309.212 -147.141 149.772 159.948 275.166 -336.568 PRESSAVG: 44492500 -24.4359 0.632628 -46.7055 0.632628 18.2896 37.5639 -46.7055 37.5639 -24.7114 GPRESSAVG: 44492500 -25.7775 -0.420508 -45.663 -1.16289 16.5851 38.0005 -46.8462 39.1409 -23.0596 TIMING: 44492500 CPU: 56169.4, 0.00969281/step Wall: 56169.4, 0.00969281/step, 14.8286 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44492500 1917.0126 10381.1032 6883.2512 81.3827 -81612.0429 585.7343 0.0000 0.0000 24344.6215 -37418.9374 309.3746 -61763.5588 -37237.5127 308.1466 -207.3492 -178.7997 351086.2891 -10.2859 -10.7507 PRESSURE: 44493000 371.332 63.4012 356.167 63.4012 171.06 7.9398 356.167 7.9398 521.577 GPRESSURE: 44493000 304.808 147.211 389.217 189.663 278.394 -43.1142 374.518 -219.014 582.807 PRESSAVG: 44493000 35.7627 -21.9025 41.1478 -21.9025 23.4601 43.0642 41.1478 43.0642 -14.0991 GPRESSAVG: 44493000 37.3205 -20.3575 40.738 -22.3282 25.2976 43.6889 39.8134 42.9107 -16.5003 TIMING: 44493000 CPU: 56174.3, 0.00966856/step Wall: 56174.3, 0.00966856/step, 14.7902 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44493000 1888.7809 10349.2770 6912.5612 91.9053 -81529.1351 632.8650 0.0000 0.0000 24182.8875 -37470.8582 307.3193 -61653.7457 -37296.5349 308.5239 354.6561 388.6696 351302.9917 15.0412 15.3726 PRESSURE: 44493500 325.322 88.0246 -395.487 88.0246 55.261 -206.276 -395.487 -206.276 573.838 GPRESSURE: 44493500 271.025 -9.80745 -362.429 -22.2013 -14.1467 -287.818 -141.142 -134.148 697.54 PRESSAVG: 44493500 -29.3397 -39.9604 -23.4473 -39.9604 0.219328 57.5173 -23.4473 57.5173 6.90137 GPRESSAVG: 44493500 -28.5777 -40.781 -22.08 -42.14 0.867589 55.8835 -23.3923 56.5508 7.16374 TIMING: 44493500 CPU: 56179.1, 0.00968222/step Wall: 56179.1, 0.00968222/step, 14.8098 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44493500 1898.3893 10372.2793 6842.4691 83.9407 -81745.5771 795.1784 0.0000 0.0000 24296.3089 -37457.0114 308.7607 -61753.3203 -37276.0537 308.4947 318.1401 318.1391 349628.8878 -7.4063 -6.8488 LDB: ============= START OF LOAD BALANCING ============== 56183.2 LDB: ============== END OF LOAD BALANCING =============== 56183.2 LDB: =============== DONE WITH MIGRATION ================ 56183.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56183.6 LDB: Largest compute 95 load 0.044103 is 13.4% of average load 0.329371 LDB: Average compute 0.012440 is 3.8% of average load 0.329371 LDB: TIME 56183.6 LOAD: AVG 0.329371 MAX 0.350282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56183.6 LOAD: AVG 0.329371 MAX 0.350282 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56183.6 LOAD: AVG 0.329371 MAX 0.3482 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56183.6 LDB: =============== DONE WITH MIGRATION ================ 56183.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44494000 445.627 -447.358 459.478 -447.358 -316.654 -55.1909 459.478 -55.1909 210.321 GPRESSURE: 44494000 589.451 -307.185 513.98 -262.608 -281.286 83.2274 337.106 10.954 164.184 PRESSAVG: 44494000 -38.1861 -57.0896 13.8673 -57.0896 -45.9148 -25.5947 13.8673 -25.5947 17.2235 GPRESSAVG: 44494000 -38.0824 -57.5348 12.3736 -55.5453 -45.636 -24.471 14.6514 -25.7361 16.8603 TIMING: 44494000 CPU: 56183.9, 0.00966674/step Wall: 56183.9, 0.00966674/step, 14.7847 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44494000 1941.1555 10359.7357 6827.5587 79.4390 -81334.2422 641.8617 0.0000 0.0000 24306.7506 -37177.7410 308.8934 -61484.4916 -36995.6149 308.7501 113.0977 157.4498 350364.2576 -22.2925 -22.2860 PRESSURE: 44494500 -33.1542 -81.92 163.98 -81.92 -64.171 276.668 163.98 276.668 119.288 GPRESSURE: 44494500 -16.8731 -265.327 354.5 56.8563 -9.25773 283.018 240.411 272.04 107.016 PRESSAVG: 44494500 13.8093 -29.4834 60.1386 -29.4834 13.4327 34.5162 60.1386 34.5162 7.25509 GPRESSAVG: 44494500 11.784 -28.5929 61.2639 -31.8543 14.5256 34.2175 60.5745 32.5657 7.32462 TIMING: 44494500 CPU: 56188.8, 0.00966599/step Wall: 56188.8, 0.00966599/step, 14.7822 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44494500 1923.1476 10513.1018 6847.5011 93.5336 -81561.5391 745.8130 0.0000 0.0000 24278.8992 -37159.5427 308.5394 -61438.4419 -36988.7704 309.1277 7.3208 26.9616 351143.5039 11.4990 11.2114 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 -178.585 -342.701 346.685 -342.701 -386.819 -37.1095 346.685 -37.1095 -515.562 GPRESSURE: 44495000 -104.49 -180.766 346.699 -239.547 -456.245 -61.7413 175.61 -234.775 -454.764 PRESSAVG: 44495000 31.3977 3.29775 -8.10682 3.29775 -66.5863 -33.9916 -8.10682 -33.9916 4.28363 GPRESSAVG: 44495000 32.0439 6.19882 -7.46768 2.99587 -66.9327 -32.5244 -9.53762 -32.2355 2.83029 TIMING: 44495000 CPU: 56193.6, 0.00964959/step Wall: 56193.6, 0.00964959/step, 14.7558 hours remaining, 3951.335938 MB of memory 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 1906.0941 10496.0170 6882.1421 96.8198 -81085.8096 379.6675 0.0000 0.0000 24405.9150 -36919.1542 310.1535 -61325.0692 -36745.3326 310.2487 -360.3220 -338.4998 351241.4156 -10.3017 -10.6862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44495000 LDB: ============= START OF LOAD BALANCING ============== 56198.7 LDB: ============== END OF LOAD BALANCING =============== 56198.7 LDB: =============== DONE WITH MIGRATION ================ 56198.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56199.1 LDB: Largest compute 2504 load 0.041771 is 12.7% of average load 0.329177 LDB: Average compute 0.012461 is 3.8% of average load 0.329177 LDB: TIME 56199.1 LOAD: AVG 0.329177 MAX 0.35166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56199.1 LOAD: AVG 0.329177 MAX 0.35166 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56199.1 LOAD: AVG 0.329177 MAX 0.348553 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56199.1 LDB: =============== DONE WITH MIGRATION ================ 56199.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44495500 174.872 71.5751 -0.809193 71.5751 -93.9676 -55.8607 -0.809193 -55.8607 549.493 GPRESSURE: 44495500 319.606 -131.588 87.3043 -7.05416 18.8823 -29.6641 -48.6079 -47.4182 368.124 PRESSAVG: 44495500 4.39107 23.1097 -2.60961 23.1097 -10.4055 -5.56596 -2.60961 -5.56596 12.2223 GPRESSAVG: 44495500 3.04942 20.2419 -3.04953 21.9184 -10.1822 -6.97329 -2.85398 -5.30802 10.5182 TIMING: 44495500 CPU: 56198.4, 0.00970131/step Wall: 56198.4, 0.0097013/step, 14.8336 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44495500 1934.7184 10298.2005 6906.8851 89.5058 -81255.2966 598.4416 0.0000 0.0000 24402.2082 -37025.3370 310.1064 -61427.5452 -36847.7145 310.9654 210.1326 235.5376 350878.9483 2.0693 1.1285 PRESSURE: 44496000 -388.744 -43.4332 91.5591 -43.4332 -386.729 141.402 91.5591 141.402 175.069 GPRESSURE: 44496000 -347.038 110.506 2.98076 -81.2132 -332.584 184.696 141.381 145.305 104.306 PRESSAVG: 44496000 -8.14124 32.0775 -57.3001 32.0775 72.8959 -43.701 -57.3001 -43.701 -2.98086 GPRESSAVG: 44496000 -8.74776 32.8757 -56.0252 32.6983 72.3256 -44.2039 -58.1961 -42.4964 -0.654225 TIMING: 44496000 CPU: 56203.3, 0.00966404/step Wall: 56203.3, 0.00966405/step, 14.7753 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44496000 1907.6909 10469.8971 6889.2793 89.3419 -81382.2297 493.3921 0.0000 0.0000 24632.2112 -36900.4173 313.0293 -61532.6285 -36729.0849 310.7480 -200.1346 -191.7721 351194.5572 20.5913 20.9745 PRESSURE: 44496500 -89.0177 245.838 -50.552 245.838 -230.313 -42.5346 -50.552 -42.5346 287.687 GPRESSURE: 44496500 -111.02 290.751 -28.4985 265.789 -138.663 164.212 -95.5114 -234.238 248.837 PRESSAVG: 44496500 -30.7179 -72.7533 -60.8471 -72.7533 35.5116 -60.3492 -60.8471 -60.3492 12.4191 GPRESSAVG: 44496500 -28.8166 -73.5195 -60.0367 -76.1644 35.7246 -59.5051 -60.2367 -60.054 11.4415 TIMING: 44496500 CPU: 56208.1, 0.00964805/step Wall: 56208.1, 0.00964805/step, 14.7495 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44496500 1919.0224 10311.6672 6862.5008 85.5089 -81344.2274 616.0448 0.0000 0.0000 24370.0317 -37179.4515 309.6975 -61549.4832 -36995.4536 309.8464 -10.5479 -0.2819 349884.8441 5.7376 6.1165 LDB: ============= START OF LOAD BALANCING ============== 56214.1 LDB: ============== END OF LOAD BALANCING =============== 56214.1 LDB: =============== DONE WITH MIGRATION ================ 56214.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56214.5 LDB: Largest compute 2528 load 0.042528 is 12.9% of average load 0.330249 LDB: Average compute 0.012495 is 3.8% of average load 0.330249 LDB: TIME 56214.5 LOAD: AVG 0.330249 MAX 0.351153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56214.5 LOAD: AVG 0.330249 MAX 0.351153 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56214.5 LOAD: AVG 0.330249 MAX 0.348907 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56214.5 LDB: =============== DONE WITH MIGRATION ================ 56214.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44497000 -91.1649 -303.008 104.365 -303.008 657.32 5.74265 104.365 5.74265 302.334 GPRESSURE: 44497000 -19.8592 -184.491 203.98 -236.925 473.529 -4.75412 62.1274 -16.0788 436.189 PRESSAVG: 44497000 -37.2595 -40.4716 -14.8109 -40.4716 0.158305 -62.5583 -14.8109 -62.5583 -3.57855 GPRESSAVG: 44497000 -38.9898 -42.7343 -16.1719 -38.5991 0.141845 -61.7105 -14.1372 -64.359 -4.98549 TIMING: 44497000 CPU: 56212.9, 0.00963778/step Wall: 56212.9, 0.00963778/step, 14.7324 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44497000 1883.6838 10273.3649 6912.9575 92.0369 -81105.5817 596.3749 0.0000 0.0000 24432.7242 -36914.4396 310.4942 -61347.1637 -36733.1258 310.6975 289.4964 296.6199 350560.1190 -13.5599 -14.6111 PRESSURE: 44497500 -540.754 -255.056 199.634 -255.056 -160.247 -27.8516 199.634 -27.8516 -328.796 GPRESSURE: 44497500 -519.006 -253.72 259.52 -248.877 -205.844 -102.947 105.434 8.80919 -279.714 PRESSAVG: 44497500 10.5162 14.223 -15.0816 14.223 19.509 -26.8472 -15.0816 -26.8472 5.63871 GPRESSAVG: 44497500 10.1236 15.7494 -13.0965 12.7479 19.1485 -27.4088 -14.435 -24.4472 4.66402 TIMING: 44497500 CPU: 56217.8, 0.0097117/step Wall: 56217.8, 0.0097117/step, 14.8441 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44497500 1886.0832 10387.4832 6870.4446 99.1954 -81326.3912 469.1369 0.0000 0.0000 24244.0615 -37369.9864 308.0967 -61614.0479 -37186.8879 309.7358 -343.2658 -334.8545 349610.6176 11.8880 11.3120 PRESSURE: 44498000 -380.418 -111.689 146.995 -111.689 -47.4183 -2.61304 146.995 -2.61304 63.7269 GPRESSURE: 44498000 -211.433 3.4438 237.135 -336.07 -176.561 -138.828 31.768 -65.0848 93.3502 PRESSAVG: 44498000 -9.59094 -1.82896 40.9714 -1.82896 -6.69825 -3.33023 40.9714 -3.33023 32.4542 GPRESSAVG: 44498000 -12.7171 -2.79053 40.9123 -1.73799 -7.02153 -3.83893 41.1911 -4.76542 33.0269 TIMING: 44498000 CPU: 56222.6, 0.0097406/step Wall: 56222.6, 0.0097406/step, 14.8869 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44498000 1917.5292 10364.9128 6898.7231 92.2675 -81569.3549 674.2833 0.0000 0.0000 24344.9086 -37276.7303 309.3783 -61621.6389 -37112.5784 309.0643 -121.3697 -98.2147 350160.6465 5.3883 4.4294 PRESSURE: 44498500 310.487 -162.927 55.7035 -162.927 96.5679 -275.126 55.7035 -275.126 674.378 GPRESSURE: 44498500 353.115 -176.808 132.294 -71.8569 91.5937 -67.6121 91.0493 -420.871 705.933 PRESSAVG: 44498500 27.4555 -21.543 -40.7209 -21.543 2.13468 -59.7241 -40.7209 -59.7241 13.8298 GPRESSAVG: 44498500 28.1801 -22.4159 -40.7573 -22.0163 3.02284 -60.487 -38.0258 -60.6605 14.8815 TIMING: 44498500 CPU: 56227.5, 0.00973951/step Wall: 56227.5, 0.00973951/step, 14.8839 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44498500 1865.2572 10507.7214 6975.5155 98.1650 -81537.5627 516.3589 0.0000 0.0000 24310.7609 -37263.7839 308.9443 -61574.5448 -37089.8310 309.3130 360.4777 383.5473 348002.9396 14.4733 15.3615 LDB: ============= START OF LOAD BALANCING ============== 56229.7 LDB: ============== END OF LOAD BALANCING =============== 56229.7 LDB: =============== DONE WITH MIGRATION ================ 56229.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56230.1 LDB: Largest compute 650 load 0.041547 is 12.6% of average load 0.329577 LDB: Average compute 0.012508 is 3.8% of average load 0.329577 LDB: TIME 56230.1 LOAD: AVG 0.329577 MAX 0.355741 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56230.1 LOAD: AVG 0.329577 MAX 0.355741 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56230.1 LOAD: AVG 0.329577 MAX 0.348956 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56230.1 LDB: =============== DONE WITH MIGRATION ================ 56230.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44499000 -412.983 -88.5324 66.766 -88.5324 -471.06 -35.1249 66.766 -35.1249 301.995 GPRESSURE: 44499000 -417.192 -83.9211 36.6886 55.7256 -429.614 -61.1032 2.4864 243.824 297.481 PRESSAVG: 44499000 -73.7243 -54.5565 -42.5701 -54.5565 20.0093 -36.4747 -42.5701 -36.4747 -6.28874 GPRESSAVG: 44499000 -73.9919 -56.6514 -41.9216 -54.2346 19.2501 -36.6561 -43.6815 -35.9933 -7.8795 TIMING: 44499000 CPU: 56232.4, 0.00973337/step Wall: 56232.4, 0.00973337/step, 14.8731 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44499000 1901.3181 10609.4815 6910.1279 101.1115 -81536.2813 503.4685 0.0000 0.0000 24434.2596 -37076.5143 310.5138 -61510.7739 -36895.0460 309.6229 -194.0160 -183.1082 349206.2203 -20.0012 -20.8737 PRESSURE: 44499500 -266.785 206.023 -143.29 206.023 -461.841 -107.663 -143.29 -107.663 -174.079 GPRESSURE: 44499500 -227.596 376.7 -138.761 72.8496 -336.835 -27.0552 -120.785 -166.533 -255.534 PRESSAVG: 44499500 -39.8116 -10.8244 9.41902 -10.8244 36.746 -14.6954 9.41902 -14.6954 20.9222 GPRESSAVG: 44499500 -40.0668 -9.14673 10.4054 -10.2077 37.3794 -13.9569 9.90359 -15.362 20.6588 TIMING: 44499500 CPU: 56237.3, 0.00974938/step Wall: 56237.3, 0.00974938/step, 14.8962 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44499500 1939.8284 10514.6798 6953.0885 92.1233 -81569.6978 673.1043 0.0000 0.0000 24531.8188 -36865.0545 311.7535 -61396.8734 -36679.0603 311.1783 -300.9016 -273.3216 349845.9095 5.9522 5.9905 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 264.376 120.5 -131.58 120.5 -219.27 -282.141 -131.58 -282.141 92.8412 GPRESSURE: 44500000 336.085 215.925 -241.177 129.319 -150.732 -140.141 -80.9481 -339.568 -6.07208 PRESSAVG: 44500000 -47.4851 -43.6367 22.0279 -43.6367 46.6275 31.0418 22.0279 31.0418 -0.297069 GPRESSAVG: 44500000 -48.294 -41.9301 20.5752 -41.2421 43.8797 31.4772 21.0999 31.1979 1.30616 TIMING: 44500000 CPU: 56242.1, 0.00976585/step Wall: 56242.1, 0.00976585/step, 14.92 hours remaining, 3951.335938 MB of memory 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 1909.9360 10420.2677 6872.5376 89.8928 -81474.9062 557.5198 0.0000 0.0000 24370.6861 -37254.0662 309.7059 -61624.7523 -37071.9885 310.5425 45.9823 59.7602 350261.3547 -0.3849 -1.0360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500000 LDB: ============= START OF LOAD BALANCING ============== 56245.3 LDB: ============== END OF LOAD BALANCING =============== 56245.3 LDB: =============== DONE WITH MIGRATION ================ 56245.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56245.7 LDB: Largest compute 2504 load 0.045991 is 14.0% of average load 0.328932 LDB: Average compute 0.012484 is 3.8% of average load 0.328932 LDB: TIME 56245.7 LOAD: AVG 0.328932 MAX 0.357162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56245.7 LOAD: AVG 0.328932 MAX 0.357162 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56245.7 LOAD: AVG 0.328932 MAX 0.348411 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56245.7 LDB: =============== DONE WITH MIGRATION ================ 56245.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44500500 -60.035 27.768 83.4012 27.768 -356.958 -127.865 83.4012 -127.865 -253.016 GPRESSURE: 44500500 -33.1506 -131.096 -0.675863 -22.2964 -290.186 -56.4555 -178.505 115.49 -301.86 PRESSAVG: 44500500 -35.8852 20.7865 -63.9298 20.7865 -15.3377 18.1709 -63.9298 18.1709 3.81961 GPRESSAVG: 44500500 -35.1134 19.5264 -64.7691 18.9648 -14.7204 17.4198 -65.1619 20.522 3.70864 TIMING: 44500500 CPU: 56247, 0.00974318/step Wall: 56247, 0.00974318/step, 14.8841 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44500500 1869.9219 10517.5750 6874.5950 91.8963 -81395.0949 489.3896 0.0000 0.0000 24361.3479 -37190.3692 309.5872 -61551.7171 -37015.2168 309.9392 -223.3363 -208.3988 350596.9124 -15.8011 -15.3750 PRESSURE: 44501000 -220.667 226.795 -67.3699 226.795 -506.756 -495.716 -67.3699 -495.716 -696.876 GPRESSURE: 44501000 -220.45 124.151 83.6108 207.625 -505.063 -480.211 32.8688 -433.948 -646.012 PRESSAVG: 44501000 18.2095 60.0292 -17.3659 60.0292 20.7106 -23.6477 -17.3659 -23.6477 -2.21811 GPRESSAVG: 44501000 16.2221 60.319 -19.3012 59.9269 21.4784 -24.2252 -16.6983 -26.0197 1.03175 TIMING: 44501000 CPU: 56251.9, 0.009693/step Wall: 56251.9, 0.009693/step, 14.8061 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44501000 1929.8523 10463.6136 6922.8011 82.2111 -81067.8146 257.9072 0.0000 0.0000 24374.2354 -37037.1940 309.7510 -61411.4293 -36851.9329 311.3105 -474.7662 -457.1750 349261.9526 12.2340 12.9107 PRESSURE: 44501500 187.761 -57.8029 115.303 -57.8029 -46.2467 64.0647 115.303 64.0647 -428.752 GPRESSURE: 44501500 195.617 -117.532 114.319 117.521 -98.3975 244.16 327.183 206.438 -360.186 PRESSAVG: 44501500 -6.60363 21.4429 3.39019 21.4429 -14.3567 -32.0041 3.39019 -32.0041 -9.95926 GPRESSAVG: 44501500 -3.58758 20.0156 3.99572 22.1437 -15.5913 -32.9544 3.67931 -31.7996 -10.4409 TIMING: 44501500 CPU: 56256.7, 0.0096509/step Wall: 56256.7, 0.0096509/step, 14.7404 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44501500 1897.3713 10559.4164 6893.2249 92.1646 -81663.0960 799.0560 0.0000 0.0000 24527.3934 -36894.4694 311.6973 -61421.8628 -36725.7592 311.8190 -95.7458 -87.6555 350008.7424 -10.3065 -9.8732 LDB: ============= START OF LOAD BALANCING ============== 56260.8 LDB: ============== END OF LOAD BALANCING =============== 56260.8 LDB: =============== DONE WITH MIGRATION ================ 56260.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56261.2 LDB: Largest compute 95 load 0.045879 is 13.9% of average load 0.329779 LDB: Average compute 0.012482 is 3.8% of average load 0.329779 LDB: TIME 56261.2 LOAD: AVG 0.329779 MAX 0.356618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56261.2 LOAD: AVG 0.329779 MAX 0.356618 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56261.2 LOAD: AVG 0.329779 MAX 0.349191 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56261.2 LDB: =============== DONE WITH MIGRATION ================ 56261.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44502000 -118.71 -249.361 -299.996 -249.361 -94.0308 111.188 -299.996 111.188 -541.069 GPRESSURE: 44502000 -85.3888 -394.993 -477.884 -103.33 -108.696 302.795 -272.886 173.871 -468.847 PRESSAVG: 44502000 2.64782 2.9889 22.6722 2.9889 -18.8837 -7.99712 22.6722 -7.99712 2.97143 GPRESSAVG: 44502000 1.77442 2.86932 23.8394 4.10834 -17.8582 -8.17427 21.4227 -9.33715 3.33859 TIMING: 44502000 CPU: 56261.5, 0.00971855/step Wall: 56261.5, 0.00971855/step, 14.8424 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44502000 1932.6099 10528.8860 6919.6719 94.7292 -81821.8379 706.5373 0.0000 0.0000 24408.2726 -37231.1309 310.1835 -61639.4035 -37054.2170 310.5155 -251.2700 -220.9772 350013.8757 -4.4215 -4.2484 PRESSURE: 44502500 516.369 197.273 183.07 197.273 -44.7221 206.506 183.07 206.506 -136.554 GPRESSURE: 44502500 558.596 250.697 279.113 295.761 13.6118 191.816 215.56 274.717 -147.33 PRESSAVG: 44502500 -32.397 1.64178 -4.22163 1.64178 36.8242 26.3138 -4.22163 26.3138 4.75219 GPRESSAVG: 44502500 -32.7615 2.66765 -3.33065 2.00251 35.995 25.8295 -3.99113 27.6509 5.41651 TIMING: 44502500 CPU: 56266.4, 0.00968765/step Wall: 56266.4, 0.00968765/step, 14.7939 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44502500 1953.9668 10555.3027 6858.7707 83.2525 -81618.2942 829.1603 0.0000 0.0000 24196.8958 -37140.9456 307.4973 -61337.8413 -36972.4572 309.8435 111.6975 141.6261 349985.7398 3.0598 2.8833 PRESSURE: 44503000 -98.0462 -11.8925 -168.314 -11.8925 -184.491 -218.362 -168.314 -218.362 -441.578 GPRESSURE: 44503000 72.8104 117.582 -146.085 -110.647 -246.55 -344.048 -174.456 -125.206 -480.713 PRESSAVG: 44503000 -64.0779 5.13202 -31.3094 5.13202 16.9254 50.2438 -31.3094 50.2438 -10.3414 GPRESSAVG: 44503000 -63.9316 6.91302 -31.5142 5.94845 17.1347 48.5904 -34.989 50.8426 -9.02959 TIMING: 44503000 CPU: 56271.2, 0.00964266/step Wall: 56271.2, 0.00964266/step, 14.7238 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44503000 1983.8146 10473.2731 6818.2346 106.7945 -81379.5550 637.0655 0.0000 0.0000 24331.2515 -37029.1212 309.2047 -61360.3726 -36847.6479 309.7694 -241.3718 -218.1507 351550.8679 -19.1646 -18.6088 LDB: ============= START OF LOAD BALANCING ============== 56276.3 LDB: ============== END OF LOAD BALANCING =============== 56276.3 LDB: =============== DONE WITH MIGRATION ================ 56276.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56276.7 LDB: Largest compute 2514 load 0.043356 is 13.1% of average load 0.330626 LDB: Average compute 0.012484 is 3.8% of average load 0.330626 LDB: TIME 56276.7 LOAD: AVG 0.330626 MAX 0.355547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56276.7 LOAD: AVG 0.330626 MAX 0.355547 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56276.7 LOAD: AVG 0.330626 MAX 0.349377 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56276.7 LDB: =============== DONE WITH MIGRATION ================ 56276.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44503500 382.888 409.745 -207.692 409.745 350.886 184.729 -207.692 184.729 -58.8552 GPRESSURE: 44503500 282.16 387.897 -99.3126 272.382 527.76 83.3943 -221.709 180.349 -27.6989 PRESSAVG: 44503500 -69.8216 90.8546 -2.61826 90.8546 54.4914 48.3743 -2.61826 48.3743 9.88136 GPRESSAVG: 44503500 -70.026 89.9353 -3.32424 90.3483 54.5044 47.9252 -3.31173 47.4696 10.3689 TIMING: 44503500 CPU: 56276, 0.00967369/step Wall: 56276, 0.00967369/step, 14.7698 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44503500 1919.1914 10429.1777 6910.8314 95.0082 -81399.6571 730.9414 0.0000 0.0000 24278.1215 -37036.3854 308.5295 -61314.5069 -36865.2099 310.3561 224.9730 260.7404 350363.3596 -1.8163 -1.7176 PRESSURE: 44504000 713.488 -155.51 -81.4717 -155.51 308.252 283.729 -81.4717 283.729 -42.8027 GPRESSURE: 44504000 608.605 -246.338 -115.667 -211.267 430.369 354.639 69.5764 208.304 9.07291 PRESSAVG: 44504000 -59.2201 10.9056 -33.8819 10.9056 59.6266 5.97505 -33.8819 5.97505 9.58629 GPRESSAVG: 44504000 -59.8869 11.5633 -32.6644 10.3184 59.2316 7.22885 -34.5528 5.449 10.3319 TIMING: 44504000 CPU: 56280.9, 0.00965444/step Wall: 56280.9, 0.00965444/step, 14.7391 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44504000 1895.3464 10431.2259 6861.0260 87.7931 -81544.8199 715.0517 0.0000 0.0000 24394.2480 -37160.1288 310.0053 -61554.3768 -36982.8621 310.3748 326.3124 349.3488 348242.1566 3.3309 3.2255 PRESSURE: 44504500 -43.7046 196.696 -59.5226 196.696 417.243 169.805 -59.5226 169.805 -85.0548 GPRESSURE: 44504500 42.8796 47.9684 -191.114 67.3206 245.378 81.2709 64.7466 95.845 37.8911 PRESSAVG: 44504500 38.1398 -28.1183 -98.3233 -28.1183 21.7869 15.2847 -98.3233 15.2847 -0.338432 GPRESSAVG: 44504500 37.2688 -27.5711 -100.058 -27.9232 22.184 16.1245 -94.8256 16.2643 -1.44529 TIMING: 44504500 CPU: 56285.7, 0.00963307/step Wall: 56285.7, 0.00963307/step, 14.7052 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44504500 1938.2563 10360.1935 6898.6851 85.1869 -81116.1549 540.6188 0.0000 0.0000 24499.4033 -36793.8111 311.3416 -61293.2144 -36613.0665 310.4487 96.1612 108.7162 351747.8145 19.8628 19.3358 LDB: ============= START OF LOAD BALANCING ============== 56291.7 LDB: ============== END OF LOAD BALANCING =============== 56291.7 LDB: =============== DONE WITH MIGRATION ================ 56291.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56292.1 LDB: Largest compute 2514 load 0.047607 is 14.5% of average load 0.329375 LDB: Average compute 0.012481 is 3.8% of average load 0.329375 LDB: TIME 56292.1 LOAD: AVG 0.329375 MAX 0.357117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56292.1 LOAD: AVG 0.329375 MAX 0.357117 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56292.1 LOAD: AVG 0.329375 MAX 0.348609 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56292.1 LDB: =============== DONE WITH MIGRATION ================ 56292.1 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 -67.2473 -144.501 15.6216 -144.501 -190.017 -528.575 15.6216 -528.575 -603.056 GPRESSURE: 44505000 -15.9422 -314.084 128.904 -92.3364 -142.115 -661.908 128.359 -374.47 -570.841 PRESSAVG: 44505000 19.0303 -19.1268 -12.3095 -19.1268 -29.4436 -4.45339 -12.3095 -4.45339 2.98002 GPRESSAVG: 44505000 19.782 -20.4344 -11.2882 -18.3257 -29.9133 -4.19293 -14.3014 -3.74178 3.33652 TIMING: 44505000 CPU: 56290.5, 0.00971426/step Wall: 56290.5, 0.00971426/step, 14.8277 hours remaining, 3951.335938 MB of memory 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 1917.4924 10417.0375 6931.9965 89.0550 -80754.1948 239.1256 0.0000 0.0000 24423.0419 -36736.4459 310.3712 -61159.4878 -36556.4794 310.9148 -286.7735 -242.9662 349938.6295 -2.4778 -2.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44505000 PRESSURE: 44505500 -368.805 -48.9576 -437.06 -48.9576 270.159 132.837 -437.06 132.837 323.921 GPRESSURE: 44505500 -339.848 -36.3632 -459.754 70.8803 378.995 -17.9472 -345.688 423.363 281.761 PRESSAVG: 44505500 21.4731 4.96355 -4.98381 4.96355 9.18547 34.0621 -4.98381 34.0621 9.11726 GPRESSAVG: 44505500 21.0757 6.63686 -5.38719 4.66427 9.49364 34.889 -3.19345 32.3308 9.6486 TIMING: 44505500 CPU: 56295.4, 0.00965502/step Wall: 56295.4, 0.00965502/step, 14.736 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44505500 1898.2801 10491.7640 6900.9885 100.5999 -81336.2354 614.2710 0.0000 0.0000 24327.8318 -37002.5000 309.1613 -61330.3318 -36814.7336 311.7693 75.0917 106.9692 350309.2894 13.2586 13.4060 PRESSURE: 44506000 290.231 -144.09 67.6274 -144.09 -895.663 -13.2905 67.6274 -13.2905 -407.583 GPRESSURE: 44506000 152.187 -97.6287 225.866 -27.1364 -763.107 -350.628 -11.2038 38.0969 -274.321 PRESSAVG: 44506000 -33.2187 18.2633 40.1934 18.2633 38.5152 11.6476 40.1934 11.6476 -2.90989 GPRESSAVG: 44506000 -33.5305 17.4089 39.5016 18.6703 39.1376 10.8043 38.2962 9.49519 -2.68801 TIMING: 44506000 CPU: 56300.2, 0.00966565/step Wall: 56300.2, 0.00966565/step, 14.7508 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44506000 1895.1118 10409.7039 6903.8194 84.6914 -81355.8406 670.6832 0.0000 0.0000 24251.3284 -37140.5025 308.1890 -61391.8309 -36956.7132 309.9607 -337.6719 -295.0803 350307.0923 0.7955 0.9730 PRESSURE: 44506500 -139.468 90.9987 321.647 90.9987 -128.297 -166.009 321.647 -166.009 -309.765 GPRESSURE: 44506500 -174.101 242.012 277.264 21.9656 -137.941 -201.927 141.09 -207.803 -153.828 PRESSAVG: 44506500 61.4508 3.96615 7.61644 3.96615 -2.48241 -3.96417 7.61644 -3.96417 8.12894 GPRESSAVG: 44506500 61.3805 3.08591 7.49182 3.26911 -2.2611 -4.90902 10.1708 -2.77467 8.31116 TIMING: 44506500 CPU: 56305, 0.00960126/step Wall: 56305, 0.00960126/step, 14.6513 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44506500 1874.8257 10407.7885 6907.7724 101.8780 -81111.7418 576.6682 0.0000 0.0000 24428.5456 -36814.2634 310.4411 -61242.8090 -36635.8122 309.8861 -192.5099 -155.2898 351947.2578 22.3658 22.4769 LDB: ============= START OF LOAD BALANCING ============== 56307.2 LDB: ============== END OF LOAD BALANCING =============== 56307.2 LDB: =============== DONE WITH MIGRATION ================ 56307.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56307.6 LDB: Largest compute 2503 load 0.043276 is 13.2% of average load 0.327998 LDB: Average compute 0.012424 is 3.8% of average load 0.327998 LDB: TIME 56307.6 LOAD: AVG 0.327998 MAX 0.353569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56307.6 LOAD: AVG 0.327998 MAX 0.353569 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56307.6 LOAD: AVG 0.327998 MAX 0.346399 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56307.6 LDB: =============== DONE WITH MIGRATION ================ 56307.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44507000 5.802 212.661 298.513 212.661 265.435 51.5531 298.513 51.5531 108.366 GPRESSURE: 44507000 26.9806 281.402 521.981 227.257 264.782 -134.656 45.185 33.8161 97.5062 PRESSAVG: 44507000 -20.774 54.6915 -26.5191 54.6915 25.1226 -6.56619 -26.5191 -6.56619 -31.293 GPRESSAVG: 44507000 -20.0807 57.8985 -28.1802 53.7502 26.6863 -5.30222 -27.569 -6.52089 -32.8598 TIMING: 44507000 CPU: 56309.8, 0.00962169/step Wall: 56309.8, 0.00962169/step, 14.6811 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44507000 1904.6689 10414.2510 6914.6795 89.4482 -81216.7559 590.4799 0.0000 0.0000 24540.2923 -36762.9361 311.8612 -61303.2284 -36585.0286 311.2095 126.5340 129.7563 350534.5224 -8.9815 -8.7514 PRESSURE: 44507500 11.7952 -121.5 -202.513 -121.5 -153.75 -118.629 -202.513 -118.629 2.45893 GPRESSURE: 44507500 224.971 68.598 -317.575 -267.876 -144.073 -23.3557 -110.13 -137.008 -93.6317 PRESSAVG: 44507500 -0.794657 -14.8396 -31.2821 -14.8396 24.6287 -1.48225 -31.2821 -1.48225 13.6566 GPRESSAVG: 44507500 0.210664 -15.7043 -31.0125 -12.9336 24.1473 -1.48156 -30.4713 -1.97833 12.2233 TIMING: 44507500 CPU: 56314.6, 0.00960591/step Wall: 56314.6, 0.00960591/step, 14.6557 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44507500 1938.3764 10395.4211 6932.1489 94.5360 -81323.7124 557.2616 0.0000 0.0000 24673.0403 -36732.9281 313.5482 -61405.9684 -36563.3810 310.7890 -46.4987 -4.2446 350879.7253 12.4969 12.1938 PRESSURE: 44508000 72.3759 -326.956 178.023 -326.956 226.23 7.42071 178.023 7.42071 527.743 GPRESSURE: 44508000 27.32 -228.698 -26.5284 -341.183 233.769 -16.4793 180 22.4057 618.845 PRESSAVG: 44508000 10.8952 -63.0588 61.911 -63.0588 3.89336 12.2151 61.911 12.2151 -6.48632 GPRESSAVG: 44508000 10.7109 -64.5952 62.2416 -62.827 5.10948 10.0011 60.8195 11.6541 -5.29169 TIMING: 44508000 CPU: 56319.4, 0.00964325/step Wall: 56319.4, 0.00964325/step, 14.7113 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44508000 1917.2781 10405.0410 6891.7227 99.1566 -81231.7009 665.3354 0.0000 0.0000 24544.3819 -36708.7851 311.9132 -61253.1671 -36530.0001 313.1090 275.4499 293.3112 351130.2346 2.7674 3.5095 LDB: ============= START OF LOAD BALANCING ============== 56322.6 LDB: ============== END OF LOAD BALANCING =============== 56322.6 LDB: =============== DONE WITH MIGRATION ================ 56322.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56323 LDB: Largest compute 2547 load 0.044098 is 13.4% of average load 0.329195 LDB: Average compute 0.012449 is 3.8% of average load 0.329195 LDB: TIME 56323 LOAD: AVG 0.329195 MAX 0.356357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56323 LOAD: AVG 0.329195 MAX 0.356357 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56323 LOAD: AVG 0.329195 MAX 0.348683 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56323 LDB: =============== DONE WITH MIGRATION ================ 56323 Info: useSync: 1 useProxySync: 0 PRESSURE: 44508500 -375.662 280.489 -122.675 280.489 -150.88 -89.6023 -122.675 -89.6023 -43.0466 GPRESSURE: 44508500 -360.269 53.9294 -67.7407 185.771 -147.781 -56.313 -23.3502 -75.6673 21.8642 PRESSAVG: 44508500 -39.3278 18.5281 16.6409 18.5281 18.2755 -27.8869 16.6409 -27.8869 -8.12041 GPRESSAVG: 44508500 -39.135 17.4982 17.211 17.9616 17.4585 -27.3526 16.598 -24.6089 -7.16665 TIMING: 44508500 CPU: 56324.3, 0.00966111/step Wall: 56324.3, 0.00966111/step, 14.7372 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44508500 1895.8222 10388.8261 6849.1936 95.3174 -81289.4564 675.8966 0.0000 0.0000 24396.9809 -36987.4196 310.0400 -61384.4005 -36817.8354 311.2741 -189.8630 -162.0620 352229.2541 -9.7242 -9.6144 PRESSURE: 44509000 278.618 203.957 17.8765 203.957 108.846 204.912 17.8765 204.912 115.792 GPRESSURE: 44509000 318.377 17.3122 -22.8541 225.344 97.3759 161.662 -70.3096 227.629 159.886 PRESSAVG: 44509000 -10.4402 -47.417 22.1019 -47.417 -11.8837 -19.4559 22.1019 -19.4559 -8.55343 GPRESSAVG: 44509000 -10.2158 -48.1559 22.6004 -49.0094 -12.6887 -19.5066 22.0534 -18.5061 -8.22539 TIMING: 44509000 CPU: 56329.1, 0.0095684/step Wall: 56329.1, 0.0095684/step, 14.5945 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44509000 1886.7068 10409.8827 6853.9632 92.0816 -81601.9084 758.4606 0.0000 0.0000 24658.9435 -36941.8700 313.3691 -61600.8135 -36756.7529 310.6130 167.7521 191.8799 350531.4214 -10.2924 -10.3766 PRESSURE: 44509500 67.7867 -107.636 -95.9548 -107.636 -309.097 309.975 -95.9548 309.975 -453.756 GPRESSURE: 44509500 41.0362 -109.347 -143.488 -41.7021 -226.406 280.972 122.445 329.548 -446.784 PRESSAVG: 44509500 2.20655 8.0302 -25.5159 8.0302 -43.8106 -31.4615 -25.5159 -31.4615 33.2759 GPRESSAVG: 44509500 1.57708 8.24294 -23.8112 8.82123 -42.3835 -32.8355 -24.7012 -30.927 35.1787 TIMING: 44509500 CPU: 56333.9, 0.00959954/step Wall: 56333.9, 0.00959954/step, 14.6406 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44509500 1897.2749 10436.0085 6864.6851 100.6304 -81212.7058 513.8491 0.0000 0.0000 24371.0865 -37029.1713 309.7109 -61400.2578 -36846.5217 309.9263 -231.6885 -210.7178 352051.8397 -2.7760 -1.8759 LDB: ============= START OF LOAD BALANCING ============== 56338 LDB: ============== END OF LOAD BALANCING =============== 56338 LDB: =============== DONE WITH MIGRATION ================ 56338 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56338.4 LDB: Largest compute 95 load 0.045634 is 13.9% of average load 0.327767 LDB: Average compute 0.012420 is 3.8% of average load 0.327767 LDB: TIME 56338.4 LOAD: AVG 0.327767 MAX 0.354012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56338.4 LOAD: AVG 0.327767 MAX 0.354012 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56338.4 LOAD: AVG 0.327767 MAX 0.346986 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56338.4 LDB: =============== DONE WITH MIGRATION ================ 56338.4 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 -83.247 103.194 -119.607 103.194 284.384 82.7161 -119.607 82.7161 -169.688 GPRESSURE: 44510000 -21.691 121.257 -113.703 159.08 206.585 57.2375 -278.021 49.1043 -84.678 PRESSAVG: 44510000 8.49407 15.7424 15.6858 15.7424 -67.7454 -55.1926 15.6858 -55.1926 -39.4755 GPRESSAVG: 44510000 8.14362 14.5615 16.1019 15.3896 -66.5135 -52.9648 14.7966 -54.4058 -39.8918 TIMING: 44510000 CPU: 56338.7, 0.00966226/step Wall: 56338.7, 0.00966226/step, 14.735 hours remaining, 3951.335938 MB of memory 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 1876.2828 10528.7909 6896.4129 88.4893 -81535.5597 662.1018 0.0000 0.0000 24414.0049 -37069.4772 310.2564 -61483.4821 -36897.3289 309.7255 10.4829 33.4053 350665.1031 -32.9090 -32.7539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44510000 PRESSURE: 44510500 9.57354 -391.625 3.25811 -391.625 161.143 -65.413 3.25811 -65.413 118.713 GPRESSURE: 44510500 8.97905 -128.18 7.22137 -302.41 241.476 0.253976 -180.225 -13.5953 59.5755 PRESSAVG: 44510500 -5.61768 -45.0681 -23.8846 -45.0681 -22.5823 -32.9329 -23.8846 -32.9329 6.09714 GPRESSAVG: 44510500 -5.39415 -42.2579 -24.2283 -47.4868 -22.4725 -33.9464 -22.9544 -34.5331 3.84558 TIMING: 44510500 CPU: 56343.5, 0.00964586/step Wall: 56343.5, 0.00964586/step, 14.7086 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44510500 1930.3032 10387.1180 6850.5391 83.8720 -81467.3218 596.2345 0.0000 0.0000 24328.7470 -37290.5079 309.1729 -61619.2549 -37122.3745 309.4346 96.4765 103.3436 350076.7779 -7.3676 -8.0070 PRESSURE: 44511000 10.6765 242.771 -79.6592 242.771 -294.754 151.433 -79.6592 151.433 -324.48 GPRESSURE: 44511000 24.8047 406.526 -66.5992 54.5415 -321.829 339.786 -75.8225 0.818024 -238.442 PRESSAVG: 44511000 -30.7712 1.66891 -24.2993 1.66891 40.5748 -14.6471 -24.2993 -14.6471 -11.8832 GPRESSAVG: 44511000 -30.2392 1.4747 -24.9369 2.39718 39.5167 -15.7121 -23.8577 -14.209 -10.9164 TIMING: 44511000 CPU: 56348.3, 0.00963348/step Wall: 56348.3, 0.00963348/step, 14.6884 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44511000 1926.5488 10274.6829 6876.2738 86.7491 -81473.0838 678.3513 0.0000 0.0000 24374.0060 -37256.4719 309.7480 -61630.4779 -37081.6120 309.5144 -202.8526 -178.4889 350966.3986 -0.6932 -0.5463 LDB: ============= START OF LOAD BALANCING ============== 56353.4 LDB: ============== END OF LOAD BALANCING =============== 56353.4 LDB: =============== DONE WITH MIGRATION ================ 56353.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56353.8 LDB: Largest compute 2515 load 0.045921 is 13.9% of average load 0.330795 LDB: Average compute 0.012470 is 3.8% of average load 0.330795 LDB: TIME 56353.8 LOAD: AVG 0.330795 MAX 0.355963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56353.8 LOAD: AVG 0.330795 MAX 0.355963 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56353.8 LOAD: AVG 0.330795 MAX 0.350369 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56353.8 LDB: =============== DONE WITH MIGRATION ================ 56353.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44511500 -6.54982 155.3 32.2706 155.3 31.6264 155.666 32.2706 155.666 -357.464 GPRESSURE: 44511500 38.752 136.54 -61.7753 100.466 -57.3116 172.621 23.3217 -105.099 -273.473 PRESSAVG: 44511500 15.6057 11.4278 -36.4003 11.4278 20.6524 47.664 -36.4003 47.664 -11.7805 GPRESSAVG: 44511500 16.9756 12.7168 -36.0358 11.8768 21.3642 47.4783 -37.7253 45.5688 -12.6138 TIMING: 44511500 CPU: 56353.1, 0.00964596/step Wall: 56353.1, 0.00964596/step, 14.7061 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44511500 1920.5905 10470.8730 6820.3623 92.2317 -81503.5158 642.8425 0.0000 0.0000 24343.6795 -37212.9364 309.3626 -61556.6159 -37035.7171 308.9672 -110.7957 -97.3441 351610.6377 8.1592 8.5753 PRESSURE: 44512000 -272.042 276.705 -399.027 276.705 44.91 -427.814 -399.027 -427.814 68.5517 GPRESSURE: 44512000 -84.7827 289.055 -319.254 292.195 -72.1723 -422.197 -147.89 -272.963 8.26922 PRESSAVG: 44512000 12.9446 -3.98579 -39.5317 -3.98579 13.5177 -1.45902 -39.5317 -1.45902 -27.9111 GPRESSAVG: 44512000 14.3379 -2.75717 -41.8858 -4.63978 12.4396 -2.63871 -38.914 1.22676 -27.6814 TIMING: 44512000 CPU: 56358.1, 0.00986909/step Wall: 56358.1, 0.00986909/step, 15.0449 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44512000 1924.9593 10425.2749 6895.3059 86.1322 -81527.2126 612.8184 0.0000 0.0000 24285.0146 -37297.7073 308.6171 -61582.7219 -37109.2328 309.1239 -52.8601 -49.5619 350789.0651 -0.4829 -0.3013 PRESSURE: 44512500 193.858 -93.0675 68.6738 -93.0675 -285.979 -114.912 68.6738 -114.912 138.912 GPRESSURE: 44512500 36.0961 38.5857 51.4826 -103.163 -107.336 -205.263 49.9771 -174.497 175.301 PRESSAVG: 44512500 -11.2896 -12.4283 -32.9891 -12.4283 32.2983 7.74234 -32.9891 7.74234 9.41781 GPRESSAVG: 44512500 -9.61659 -11.8279 -31.1821 -11.333 33.1561 7.83687 -34.1636 9.54332 9.67375 TIMING: 44512500 CPU: 56363, 0.00980925/step Wall: 56363, 0.00980925/step, 14.9523 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44512500 1874.8008 10484.2207 6837.0250 91.4357 -81499.5390 593.0270 0.0000 0.0000 24478.9892 -37140.0406 311.0822 -61619.0298 -36963.0656 309.8161 15.5971 34.6870 349754.4790 10.1422 11.0711 LDB: ============= START OF LOAD BALANCING ============== 56369.1 LDB: ============== END OF LOAD BALANCING =============== 56369.1 LDB: =============== DONE WITH MIGRATION ================ 56369.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56369.5 LDB: Largest compute 2514 load 0.047012 is 14.3% of average load 0.329478 LDB: Average compute 0.012421 is 3.8% of average load 0.329478 LDB: TIME 56369.5 LOAD: AVG 0.329478 MAX 0.356678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56369.5 LOAD: AVG 0.329478 MAX 0.356678 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56369.5 LOAD: AVG 0.329478 MAX 0.348433 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56369.5 LDB: =============== DONE WITH MIGRATION ================ 56369.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44513000 61.8765 -57.8271 215.67 -57.8271 -319.682 -296.197 215.67 -296.197 -536.644 GPRESSURE: 44513000 131.16 -114.108 262.924 163.778 -340.438 -366.47 11.8517 -277.269 -523.134 PRESSAVG: 44513000 -37.9872 -34.0162 17.908 -34.0162 -12.021 -23.7503 17.908 -23.7503 -33.9087 GPRESSAVG: 44513000 -38.0669 -34.3331 18.3594 -35.2042 -9.68189 -25.4083 18.5086 -23.7507 -35.755 TIMING: 44513000 CPU: 56367.9, 0.00981693/step Wall: 56367.9, 0.00981693/step, 14.9626 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44513000 1966.8655 10352.8740 6903.5133 90.8386 -81325.2946 571.4959 0.0000 0.0000 24146.4948 -37293.2124 306.8568 -61439.7072 -37120.0580 309.4805 -264.8162 -244.1372 351660.6107 -27.9723 -27.8346 PRESSURE: 44513500 -816.383 23.1656 -168.996 23.1656 -255.67 102.014 -168.996 102.014 141.661 GPRESSURE: 44513500 -733.235 105.357 -262.537 125.239 -245.381 90.6427 -68.6506 141.065 149.674 PRESSAVG: 44513500 53.6572 13.7209 32.7094 13.7209 -48.5091 -0.586736 32.7094 -0.586736 17.5762 GPRESSAVG: 44513500 53.3248 13.9578 31.9364 13.7505 -49.156 -0.0466268 32.393 -0.893153 19.6067 TIMING: 44513500 CPU: 56372.8, 0.00981083/step Wall: 56372.8, 0.00981083/step, 14.952 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44513500 1923.8957 10439.3979 6907.2426 118.4379 -81564.9016 520.8801 0.0000 0.0000 24314.5773 -37340.4701 308.9928 -61655.0475 -37164.0890 309.0776 -310.1303 -276.3141 348431.8484 7.5747 7.9251 PRESSURE: 44514000 79.4219 -183.525 -131.781 -183.525 -264.375 -32.3521 -131.781 -32.3521 -140.754 GPRESSURE: 44514000 69.1311 -337.427 76.481 85.2881 -190.478 -91.8633 -178.201 -54.1774 -135.572 PRESSAVG: 44514000 18.5215 16.6009 48.1706 16.6009 -74.1532 25.1679 48.1706 25.1679 -14.139 GPRESSAVG: 44514000 20.3005 16.0688 47.7708 15.6674 -75.3529 26.572 49.0528 25.0719 -13.1025 TIMING: 44514000 CPU: 56377.7, 0.00973734/step Wall: 56377.7, 0.00973734/step, 14.8386 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44514000 1892.8486 10342.0042 6924.0955 91.0856 -81378.8568 580.6525 0.0000 0.0000 24319.2087 -37228.9616 309.0517 -61548.1703 -37047.3007 309.4634 -108.5689 -85.6397 349276.7330 -23.2569 -22.7183 PRESSURE: 44514500 205.579 -166.214 -193.992 -166.214 -282.514 -26.1724 -193.992 -26.1724 282.44 GPRESSURE: 44514500 208.271 -297.733 -155.415 -211.857 -126.359 135.707 -135.539 -179.636 174.442 PRESSAVG: 44514500 34.1171 -22.3106 -41.4942 -22.3106 -39.5924 37.289 -41.4942 37.289 7.09759 GPRESSAVG: 44514500 32.4839 -21.9773 -42.0961 -22.1005 -39.4949 37.0069 -42.291 37.8114 7.32081 TIMING: 44514500 CPU: 56382.5, 0.00971469/step Wall: 56382.5, 0.00971469/step, 14.8028 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44514500 1860.3010 10365.3915 6900.5374 97.3084 -81499.1903 580.2399 0.0000 0.0000 24459.0490 -37236.3631 310.8288 -61695.4122 -37053.7145 309.1432 68.5016 85.4515 349134.3682 0.5408 0.1032 LDB: ============= START OF LOAD BALANCING ============== 56384.7 LDB: ============== END OF LOAD BALANCING =============== 56384.7 LDB: =============== DONE WITH MIGRATION ================ 56384.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56385.1 LDB: Largest compute 2514 load 0.048529 is 14.7% of average load 0.331067 LDB: Average compute 0.012506 is 3.8% of average load 0.331067 LDB: TIME 56385.1 LOAD: AVG 0.331067 MAX 0.354489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56385.1 LOAD: AVG 0.331067 MAX 0.354489 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56385.1 LOAD: AVG 0.331067 MAX 0.350681 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56385.1 LDB: =============== DONE WITH MIGRATION ================ 56385.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44515000 93.2044 -79.2638 -23.0183 -79.2638 -184.055 -121.785 -23.0183 -121.785 -309.635 GPRESSURE: 44515000 19.0724 25.8467 -14.8313 -247.47 -16.5325 -22.7241 94.9998 -161.632 -305.777 PRESSAVG: 44515000 88.3094 -50.9635 23.908 -50.9635 -63.3193 -32.0146 23.908 -32.0146 -9.32234 GPRESSAVG: 44515000 86.9504 -51.2553 23.6284 -49.8965 -64.356 -34.0507 25.0239 -32.5228 -8.58458 TIMING: 44515000 CPU: 56387.4, 0.00971513/step Wall: 56387.4, 0.00971513/step, 14.8021 hours remaining, 3951.335938 MB of memory 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 1870.3718 10388.8324 6867.0226 102.4136 -81534.0686 544.5625 0.0000 0.0000 24585.4769 -37175.3889 312.4354 -61760.8657 -36977.2086 310.2490 -133.4952 -101.0791 350627.6436 5.2226 4.6699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44515000 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: 44515500 -326.285 -208.437 187.036 -208.437 -79.7772 -147.366 187.036 -147.366 618.974 GPRESSURE: 44515500 -345.933 -35.6542 142.186 -353.925 28.9004 -134.304 84.6389 -213.474 575.887 PRESSAVG: 44515500 63.1901 -10.7612 31.2039 -10.7612 -36.9772 -37.5604 31.2039 -37.5604 -12.7195 GPRESSAVG: 44515500 64.0079 -8.84471 32.9848 -10.625 -37.2298 -36.0101 32.0403 -39.4632 -13.7917 TIMING: 44515500 CPU: 56392.3, 0.00973578/step Wall: 56392.3, 0.00973578/step, 14.8322 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44515500 1888.6064 10418.1646 6886.0372 104.4559 -81480.1483 571.4850 0.0000 0.0000 24367.7865 -37243.6127 309.6690 -61611.3992 -37063.9334 309.5320 70.9708 86.2849 351164.3265 4.4978 4.3288 PRESSURE: 44516000 -244.449 -106.111 83.1052 -106.111 -3.13638 -90.9402 83.1052 -90.9402 -153.501 GPRESSURE: 44516000 -197.946 -36.2875 45.1314 -38.4968 6.17764 -208.286 72.2766 -138.897 -145.307 PRESSAVG: 44516000 86.2964 24.8085 -27.8464 24.8085 -40.5179 -30.2835 -27.8464 -30.2835 0.935639 GPRESSAVG: 44516000 87.2264 25.6002 -29.6546 23.2569 -40.7572 -29.2246 -29.65 -29.475 0.137261 TIMING: 44516000 CPU: 56397.1, 0.00971606/step Wall: 56397.1, 0.00971606/step, 14.8008 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44516000 1913.6005 10334.5704 6862.5290 91.0252 -81342.5021 547.6104 0.0000 0.0000 24182.8910 -37410.2757 307.3193 -61593.1667 -37235.9048 309.3620 -133.6955 -112.3584 351314.9422 15.5714 15.5355 LDB: ============= START OF LOAD BALANCING ============== 56400.3 LDB: ============== END OF LOAD BALANCING =============== 56400.3 LDB: =============== DONE WITH MIGRATION ================ 56400.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56400.7 LDB: Largest compute 2514 load 0.044127 is 13.4% of average load 0.328724 LDB: Average compute 0.012450 is 3.8% of average load 0.328724 LDB: TIME 56400.7 LOAD: AVG 0.328724 MAX 0.361908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56400.7 LOAD: AVG 0.328724 MAX 0.361908 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56400.7 LOAD: AVG 0.328724 MAX 0.347342 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56400.7 LDB: =============== DONE WITH MIGRATION ================ 56400.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44516500 232.348 185.244 130.437 185.244 180.888 -42.3298 130.437 -42.3298 -308.732 GPRESSURE: 44516500 238.212 261.95 -142.145 148.639 251.634 -25.358 88.0242 -89.1342 -378.788 PRESSAVG: 44516500 48.7356 55.1867 77.3905 55.1867 -71.2017 1.13704 77.3905 1.13704 8.34801 GPRESSAVG: 44516500 49.1893 56.5289 77.0394 54.9068 -69.9832 -0.537756 77.028 2.98851 7.47807 TIMING: 44516500 CPU: 56402, 0.00973123/step Wall: 56402, 0.00973123/step, 14.8226 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44516500 1911.2317 10570.6842 6891.3669 92.9240 -81513.8928 701.1553 0.0000 0.0000 24452.4770 -36894.0536 310.7453 -61346.5306 -36714.6705 309.0556 34.8349 37.0195 351746.4989 -4.7060 -4.4386 PRESSURE: 44517000 -242.846 -43.7218 162.425 -43.7218 -115.288 -68.1889 162.425 -68.1889 -127.465 GPRESSURE: 44517000 -165.131 -60.3839 255.711 -5.14215 -137.323 -147.254 182.185 -140.897 -92.1016 PRESSAVG: 44517000 28.049 36.5977 -37.8614 36.5977 32.0877 0.856839 -37.8614 0.856839 19.1069 GPRESSAVG: 44517000 25.778 37.6477 -37.3906 36.897 32.2302 3.27592 -36.7738 0.345802 19.7315 TIMING: 44517000 CPU: 56406.8, 0.00964574/step Wall: 56406.8, 0.00964574/step, 14.691 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44517000 1879.6235 10447.4795 6878.2143 97.6122 -81482.4700 619.5280 0.0000 0.0000 24554.1471 -37005.8654 312.0373 -61560.0125 -36826.6252 310.7775 -161.8662 -131.5186 349485.9976 26.4146 25.9133 PRESSURE: 44517500 96.099 419.496 -85.4755 419.496 -212.954 -158.924 -85.4755 -158.924 -65.4316 GPRESSURE: 44517500 105.641 324.375 105.209 482.048 -181.08 -234.171 -103.933 -208.196 77.9052 PRESSAVG: 44517500 5.07098 50.7882 -4.20088 50.7882 -20.0205 -18.7928 -4.20088 -18.7928 7.97256 GPRESSAVG: 44517500 4.58106 49.9844 -6.60082 51.535 -22.0483 -20.2581 -4.6177 -19.17 8.13451 TIMING: 44517500 CPU: 56411.6, 0.00969925/step Wall: 56411.6, 0.00969926/step, 14.7712 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44517500 1878.6850 10549.9112 6880.8388 85.6480 -81371.5190 639.4886 0.0000 0.0000 24456.0136 -36880.9336 310.7902 -61336.9473 -36713.6941 311.0517 -60.7621 0.8222 349539.1498 -2.3257 -3.1109 LDB: ============= START OF LOAD BALANCING ============== 56415.8 LDB: ============== END OF LOAD BALANCING =============== 56415.8 LDB: =============== DONE WITH MIGRATION ================ 56415.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56416.2 LDB: Largest compute 95 load 0.043370 is 13.1% of average load 0.330402 LDB: Average compute 0.012477 is 3.8% of average load 0.330402 LDB: TIME 56416.2 LOAD: AVG 0.330402 MAX 0.353115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56416.2 LOAD: AVG 0.330402 MAX 0.353115 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56416.2 LOAD: AVG 0.330402 MAX 0.349619 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56416.2 LDB: =============== DONE WITH MIGRATION ================ 56416.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44518000 -142.959 229.433 304.799 229.433 -28.4742 480.921 304.799 480.921 -557.291 GPRESSURE: 44518000 -167.515 322.782 220.926 234.447 38.545 449.053 207.837 449.549 -493.544 PRESSAVG: 44518000 -28.5012 32.6584 -8.97019 32.6584 -17.8868 -43.5145 -8.97019 -43.5145 -6.74153 GPRESSAVG: 44518000 -27.7296 29.8764 -8.81243 34.2235 -17.2271 -43.1428 -8.94561 -42.397 -6.37746 TIMING: 44518000 CPU: 56416.5, 0.00972032/step Wall: 56416.5, 0.00972032/step, 14.8019 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44518000 1909.2198 10526.2839 6869.6247 88.9582 -81435.1800 711.7599 0.0000 0.0000 24444.6550 -36884.6785 310.6459 -61329.3335 -36706.9594 310.6354 -242.9081 -207.5046 349992.1140 -17.7098 -17.1114 PRESSURE: 44518500 -558.454 -223.566 -14.728 -223.566 -500.78 -145.219 -14.728 -145.219 75.3634 GPRESSURE: 44518500 -421.314 -263.185 14.4347 -222.571 -477.152 -247.349 228.699 -40.3942 -0.557598 PRESSAVG: 44518500 26.7139 2.98854 22.2963 2.98854 -3.44433 -51.1674 22.2963 -51.1674 18.0994 GPRESSAVG: 44518500 27.5488 2.30272 23.0805 2.69458 -3.97444 -52.6344 25.2247 -49.3809 17.031 TIMING: 44518500 CPU: 56421.4, 0.00968598/step Wall: 56421.4, 0.00968598/step, 14.7483 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44518500 1871.8947 10366.1284 6899.1578 90.0781 -81315.2412 624.9775 0.0000 0.0000 24269.7842 -37193.2205 308.4236 -61463.0047 -37023.0768 310.2750 -327.9569 -299.6745 351672.3662 13.7897 13.5351 PRESSURE: 44519000 -291.421 132.996 241.293 132.996 -26.905 -135.836 241.293 -135.836 190.148 GPRESSURE: 44519000 -226.929 86.1511 250.492 50.6667 -34.8078 -254.55 171.342 -56.3897 179.559 PRESSAVG: 44519000 23.326 -9.01368 2.6475 -9.01368 -26.957 -26.9779 2.6475 -26.9779 4.75837 GPRESSAVG: 44519000 23.0455 -7.27059 5.53906 -7.5391 -26.7564 -26.3718 3.07953 -27.1614 4.44184 TIMING: 44519000 CPU: 56426.2, 0.00969279/step Wall: 56426.2, 0.00969279/step, 14.7573 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44519000 1926.9739 10420.5581 6900.4125 89.1995 -81104.1437 396.3899 0.0000 0.0000 24521.2789 -36849.3309 311.6196 -61370.6097 -36667.5775 310.4208 -42.7261 -27.3924 351999.0945 0.3758 0.2437 LDB: ============= START OF LOAD BALANCING ============== 56431.3 LDB: ============== END OF LOAD BALANCING =============== 56431.3 LDB: =============== DONE WITH MIGRATION ================ 56431.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56431.7 LDB: Largest compute 95 load 0.048486 is 14.8% of average load 0.328149 LDB: Average compute 0.012467 is 3.8% of average load 0.328149 LDB: TIME 56431.7 LOAD: AVG 0.328149 MAX 0.358549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56431.7 LOAD: AVG 0.328149 MAX 0.358549 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56431.7 LOAD: AVG 0.328149 MAX 0.346027 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56431.7 LDB: =============== DONE WITH MIGRATION ================ 56431.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44519500 123.341 -503.186 -125.357 -503.186 -103.769 -433.156 -125.357 -433.156 -298.647 GPRESSURE: 44519500 154.837 -283.219 0.623199 -584.354 -65.351 -361.541 29.632 -219.927 -259.088 PRESSAVG: 44519500 60.1085 2.16723 -12.9681 2.16723 -40.7912 -26.9386 -12.9681 -26.9386 -20.3037 GPRESSAVG: 44519500 59.5555 -0.166269 -15.8373 0.392106 -40.8262 -26.2951 -13.9155 -27.1652 -19.686 TIMING: 44519500 CPU: 56431.1, 0.00971379/step Wall: 56431.1, 0.00971379/step, 14.7879 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44519500 1912.0123 10423.8461 6861.3029 90.0364 -81198.3285 636.6790 0.0000 0.0000 24431.8644 -36842.5873 310.4833 -61274.4517 -36667.3924 310.7035 -93.0252 -56.5340 350015.3923 -0.3288 -0.3189 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 -455.296 -54.2118 48.7325 -54.2118 148.665 105.076 48.7325 105.076 -24.6196 GPRESSURE: 44520000 -299.366 -21.0514 3.00902 -97.9545 105.632 42.4123 -57.3128 39.1465 6.55955 PRESSAVG: 44520000 74.9412 -37.2018 -42.0658 -37.2018 -57.942 -31.2686 -42.0658 -31.2686 -25.4919 GPRESSAVG: 44520000 74.9404 -35.9783 -42.481 -37.7826 -59.2484 -30.9988 -41.5995 -31.7065 -23.5409 TIMING: 44520000 CPU: 56435.9, 0.00971412/step Wall: 56435.9, 0.00971412/step, 14.787 hours remaining, 3951.335938 MB of memory 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 1902.5368 10402.3683 6925.1696 104.0657 -81248.6082 413.1326 0.0000 0.0000 24457.6169 -37043.7183 310.8106 -61501.3352 -36869.9966 310.4833 -110.4167 -62.3914 350977.1337 -2.8309 -2.6163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44520000 PRESSURE: 44520500 -479.747 -15.6154 -251.826 -15.6154 287.007 319.367 -251.826 319.367 162.626 GPRESSURE: 44520500 -314.428 -74.2656 -233.236 -34.2056 342.269 266.453 -136.21 135.039 20.8941 PRESSAVG: 44520500 69.2344 -53.887 12.7988 -53.887 15.0111 -30.4258 12.7988 -30.4258 -0.828965 GPRESSAVG: 44520500 69.4965 -54.8086 13.7249 -54.1144 14.7211 -29.7365 11.3052 -30.7209 -1.08498 TIMING: 44520500 CPU: 56440.8, 0.00971635/step Wall: 56440.8, 0.00971635/step, 14.7891 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44520500 1895.9234 10364.9930 6889.2413 101.2063 -81252.3271 585.6110 0.0000 0.0000 24502.3326 -36913.0195 311.3788 -61415.3521 -36733.1046 311.6220 -10.0382 16.2450 350377.0730 27.8055 27.7109 LDB: ============= START OF LOAD BALANCING ============== 56446.8 LDB: ============== END OF LOAD BALANCING =============== 56446.8 LDB: =============== DONE WITH MIGRATION ================ 56446.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56447.2 LDB: Largest compute 95 load 0.042532 is 13.0% of average load 0.327764 LDB: Average compute 0.012424 is 3.8% of average load 0.327764 LDB: TIME 56447.2 LOAD: AVG 0.327764 MAX 0.348848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56447.2 LOAD: AVG 0.327764 MAX 0.348848 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56447.2 LOAD: AVG 0.327764 MAX 0.345824 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56447.2 LDB: =============== DONE WITH MIGRATION ================ 56447.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44521000 -191.176 -65.283 2.82969 -65.283 -551.313 220.215 2.82969 220.215 165.582 GPRESSURE: 44521000 -168.569 -28.4744 -145.458 -148.75 -561.865 196.723 144.226 119.821 185.882 PRESSAVG: 44521000 37.9787 7.56735 -24.7944 7.56735 -15.7816 7.65855 -24.7944 7.65855 1.84697 GPRESSAVG: 44521000 38.8263 8.41435 -25.8965 8.25178 -15.5842 6.86069 -24.1722 7.99755 0.525506 TIMING: 44521000 CPU: 56445.6, 0.00967301/step Wall: 56445.6, 0.00967301/step, 14.7218 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44521000 1890.1116 10427.1063 6892.8834 87.9628 -81223.8839 332.4908 0.0000 0.0000 24404.2894 -37189.0396 310.1329 -61593.3290 -37023.5723 310.2300 -192.3023 -181.5172 350897.6787 8.0147 7.9226 PRESSURE: 44521500 172.58 -461.528 169.916 -461.528 -136.679 -353.733 169.916 -353.733 -36.3785 GPRESSURE: 44521500 245.078 -580.297 19.8817 -369.641 -192.911 -392.185 -7.73411 -268.126 6.42773 PRESSAVG: 44521500 21.8647 -31.3359 -11.7973 -31.3359 -60.1515 25.6956 -11.7973 25.6956 23.4422 GPRESSAVG: 44521500 20.1373 -31.0942 -9.75339 -32.504 -58.0358 26.8947 -12.6937 25.0304 22.9492 TIMING: 44521500 CPU: 56450.4, 0.00968429/step Wall: 56450.4, 0.00968429/step, 14.7376 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44521500 1899.9638 10291.0667 6904.9357 78.7265 -81489.4584 685.1350 0.0000 0.0000 24327.9286 -37301.7020 309.1625 -61629.6306 -37142.4444 308.6937 -0.1589 19.5313 349332.2510 -4.9482 -4.9831 PRESSURE: 44522000 -152.784 125.677 60.1868 125.677 279.293 241.501 60.1868 241.501 237.005 GPRESSURE: 44522000 -47.0206 108.685 -46.1529 35.7556 234.047 182.578 -1.19783 142.071 170.341 PRESSAVG: 44522000 -26.9814 -42.0829 45.494 -42.0829 84.0483 -12.9185 45.494 -12.9185 3.32638 GPRESSAVG: 44522000 -27.6368 -41.8843 45.2615 -41.3661 81.945 -14.327 44.3905 -13.9573 3.31521 TIMING: 44522000 CPU: 56455.3, 0.0096464/step Wall: 56455.3, 0.0096464/step, 14.6786 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44522000 1958.4451 10289.5448 6919.2005 95.2971 -81914.1276 744.3877 0.0000 0.0000 24623.8923 -37283.3600 312.9236 -61907.2524 -37116.4211 309.2339 121.1716 119.1225 348927.2591 20.1311 19.2078 PRESSURE: 44522500 142.085 114.817 220.722 114.817 624.593 -3.90738 220.722 -3.90738 538.628 GPRESSURE: 44522500 267.165 168.786 174.745 97.3532 473.792 -61.0973 210.396 73.7856 590.091 PRESSAVG: 44522500 -49.443 29.9374 -15.0473 29.9374 75.6159 17.7422 -15.0473 17.7422 7.79172 GPRESSAVG: 44522500 -50.8323 29.0906 -14.5387 30.0911 74.8595 20.4022 -14.6869 18.5197 8.61927 TIMING: 44522500 CPU: 56460.1, 0.00972202/step Wall: 56460.1, 0.00972202/step, 14.7923 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44522500 1868.0935 10338.4962 6983.8561 98.1691 -81401.0787 683.2008 0.0000 0.0000 24155.5357 -37273.7272 306.9717 -61429.2629 -37095.8433 309.7732 435.1016 443.6826 348112.8934 11.3215 10.8822 LDB: ============= START OF LOAD BALANCING ============== 56462.3 LDB: ============== END OF LOAD BALANCING =============== 56462.3 LDB: =============== DONE WITH MIGRATION ================ 56462.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56462.7 LDB: Largest compute 95 load 0.041464 is 12.5% of average load 0.331512 LDB: Average compute 0.012510 is 3.8% of average load 0.331512 LDB: TIME 56462.7 LOAD: AVG 0.331512 MAX 0.357021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56462.7 LOAD: AVG 0.331512 MAX 0.357021 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56462.7 LOAD: AVG 0.331512 MAX 0.350429 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56462.7 LDB: =============== DONE WITH MIGRATION ================ 56462.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44523000 335.248 127.924 -271.434 127.924 509.725 -341.591 -271.434 -341.591 98.1916 GPRESSURE: 44523000 416.22 46.0322 -233.986 46.967 398.031 -326.514 -294.01 -416.039 213.728 PRESSAVG: 44523000 26.105 28.6001 0.464011 28.6001 -27.6397 -23.8581 0.464011 -23.8581 -6.44856 GPRESSAVG: 44523000 26.4997 28.1394 1.404 28.3759 -27.7796 -23.1626 1.84032 -23.5339 -6.65316 TIMING: 44523000 CPU: 56465, 0.00972376/step Wall: 56465, 0.00972376/step, 14.7936 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44523000 1888.9331 10240.8158 6875.9570 85.9961 -81340.9644 536.1749 0.0000 0.0000 24333.2790 -37379.8085 309.2305 -61713.0874 -37208.5459 309.2268 314.3882 342.6594 348656.4974 -2.6611 -2.6444 PRESSURE: 44523500 -47.1405 -229.253 443.341 -229.253 -183.337 -87.3774 443.341 -87.3774 185.662 GPRESSURE: 44523500 -93.6236 -194.265 557.399 -40.3161 -44.1548 -90.5381 328.633 87.6933 156.314 PRESSAVG: 44523500 -5.91845 -15.1767 4.0783 -15.1767 39.0622 -58.0801 4.0783 -58.0801 28.3432 GPRESSAVG: 44523500 -6.99008 -13.6113 3.5613 -14.2958 37.2 -58.732 2.79013 -59.5325 28.935 TIMING: 44523500 CPU: 56469.9, 0.00977809/step Wall: 56469.9, 0.00977808/step, 14.8749 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44523500 1971.8495 10388.4248 6911.5022 88.3486 -81544.7856 659.3861 0.0000 0.0000 24529.1691 -36996.1055 311.7199 -61525.2746 -36818.2587 309.2599 -14.9385 6.1786 348124.2708 20.4957 19.7150 PRESSURE: 44524000 373.865 50.9316 328.775 50.9316 -464.492 102.989 328.775 102.989 234.295 GPRESSURE: 44524000 348.974 114.829 150.115 -53.8891 -257.604 67.6306 386.641 57.7755 149.568 PRESSAVG: 44524000 -29.041 45.9056 10.4515 45.9056 -27.4251 -69.4553 10.4515 -69.4553 -14.7666 GPRESSAVG: 44524000 -28.6807 44.9792 10.6909 43.7445 -26.8417 -69.8401 9.34182 -67.6915 -14.4282 TIMING: 44524000 CPU: 56474.7, 0.00964205/step Wall: 56474.7, 0.00964205/step, 14.6666 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44524000 1892.8881 10315.2237 6948.0361 97.0236 -81560.5878 714.2882 0.0000 0.0000 24267.1787 -37325.9493 308.3905 -61593.1280 -37145.4353 310.1026 47.8892 80.3127 349882.3745 -23.7442 -23.3168 LDB: ============= START OF LOAD BALANCING ============== 56477.9 LDB: ============== END OF LOAD BALANCING =============== 56477.9 LDB: =============== DONE WITH MIGRATION ================ 56477.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56478.2 LDB: Largest compute 95 load 0.044518 is 13.5% of average load 0.330405 LDB: Average compute 0.012496 is 3.8% of average load 0.330405 LDB: TIME 56478.3 LOAD: AVG 0.330405 MAX 0.358894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56478.3 LOAD: AVG 0.330405 MAX 0.358894 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56478.3 LOAD: AVG 0.330405 MAX 0.348502 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56478.3 LDB: =============== DONE WITH MIGRATION ================ 56478.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44524500 -159.728 84.0097 -64.848 84.0097 -552.333 -142.562 -64.848 -142.562 630.533 GPRESSURE: 44524500 -139.225 207.881 195.619 19.9552 -517.574 -16.1941 -74.7227 -287.294 636.29 PRESSAVG: 44524500 0.997656 3.07013 -45.2678 3.07013 62.9304 -2.9201 -45.2678 -2.9201 27.9251 GPRESSAVG: 44524500 0.438924 1.23566 -44.5135 3.01094 62.3367 -3.02776 -45.4699 -2.34759 26.815 TIMING: 44524500 CPU: 56479.5, 0.00964608/step Wall: 56479.5, 0.00964608/step, 14.6714 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44524500 1901.1250 10394.0418 6884.3985 78.7480 -81397.1640 652.5272 0.0000 0.0000 24296.4799 -37189.8437 308.7628 -61486.3236 -37007.0745 308.5478 -27.1759 -6.8364 350377.4389 30.6177 29.8636 PRESSURE: 44525000 589.789 -256.571 253.592 -256.571 271.802 -55.6844 253.592 -55.6844 321.095 GPRESSURE: 44525000 585.897 -35.661 265.09 -107.519 363.94 -102.922 150.955 -139.945 312.166 PRESSAVG: 44525000 -33.3183 15.8207 21.5915 15.8207 8.47786 4.84859 21.5915 4.84859 9.36893 GPRESSAVG: 44525000 -32.0095 16.7602 21.5665 17.4575 7.442 6.50278 21.4283 5.78766 9.87078 TIMING: 44525000 CPU: 56484.3, 0.00961695/step Wall: 56484.3, 0.00961695/step, 14.6258 hours remaining, 3951.335938 MB of memory 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 1951.1666 10278.5823 6908.6724 91.8507 -81369.1379 827.4982 0.0000 0.0000 24379.7299 -36931.6379 309.8208 -61311.3677 -36751.6737 309.4568 394.2288 420.6676 350475.1551 -5.1572 -4.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44525000 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: 44525500 298.52 85.3396 -32.4118 85.3396 449.587 177.674 -32.4118 177.674 73.1973 GPRESSURE: 44525500 406.164 98.5254 -30.1363 -40.0863 439.376 165.65 -186.877 139.36 38.0402 PRESSAVG: 44525500 -49.2212 37.9795 -106.627 37.9795 71.994 68.8928 -106.627 68.8928 -2.14753 GPRESSAVG: 44525500 -48.7585 39.0806 -107.216 37.4583 71.7405 69.9334 -105.759 68.6957 -1.25018 TIMING: 44525500 CPU: 56489.3, 0.00994662/step Wall: 56489.3, 0.00994662/step, 15.1258 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44525500 1883.3278 10245.5259 6916.6927 82.4790 -81309.6124 719.2068 0.0000 0.0000 24190.0165 -37272.3637 307.4099 -61462.3802 -37088.0049 309.3346 273.7680 294.5270 350205.1922 6.8751 7.2439 LDB: ============= START OF LOAD BALANCING ============== 56493.4 LDB: ============== END OF LOAD BALANCING =============== 56493.4 LDB: =============== DONE WITH MIGRATION ================ 56493.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56493.8 LDB: Largest compute 95 load 0.045074 is 13.7% of average load 0.329519 LDB: Average compute 0.012461 is 3.8% of average load 0.329519 LDB: TIME 56493.8 LOAD: AVG 0.329519 MAX 0.35542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56493.8 LOAD: AVG 0.329519 MAX 0.35542 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56493.8 LOAD: AVG 0.329519 MAX 0.349022 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56493.8 LDB: =============== DONE WITH MIGRATION ================ 56493.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44526000 -158.944 129.848 314.721 129.848 -46.0601 18.892 314.721 18.892 -10.9255 GPRESSURE: 44526000 -176.402 249.653 181.165 53.144 49.7288 3.04249 490.466 157.278 5.45077 PRESSAVG: 44526000 -18.4245 -10.4192 -27.9036 -10.4192 12.6672 5.45412 -27.9036 5.45412 -0.938267 GPRESSAVG: 44526000 -19.9302 -8.09265 -28.3332 -8.8538 11.6696 5.62755 -28.3782 5.7399 -1.0781 TIMING: 44526000 CPU: 56494.2, 0.00973807/step Wall: 56494.2, 0.00973807/step, 14.8073 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44526000 1932.9312 10532.9678 6935.9024 85.8194 -80895.4687 336.2055 0.0000 0.0000 24262.4829 -36809.1597 308.3308 -61071.6425 -36645.6664 309.0234 -71.9766 -40.4073 350726.0795 -2.2319 -3.1129 PRESSURE: 44526500 80.4393 -125.564 -349.646 -125.564 -232.512 -38.0391 -349.646 -38.0391 307.707 GPRESSURE: 44526500 132.278 -60.9269 -269.765 -157.274 -282.54 -55.0583 -281.508 -22.8291 354.847 PRESSAVG: 44526500 -25.23 -15.7542 25.7029 -15.7542 18.0374 -19.3516 25.7029 -19.3516 -15.8863 GPRESSAVG: 44526500 -25.605 -18.0499 27.32 -17.2817 18.5025 -20.5756 26.5112 -18.1008 -16.2973 TIMING: 44526500 CPU: 56499.1, 0.00975116/step Wall: 56499.1, 0.00975116/step, 14.8258 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44526500 1964.1233 10453.2886 6906.2276 85.3468 -81274.9996 499.0347 0.0000 0.0000 24669.8748 -36697.1037 313.5080 -61366.9785 -36521.6529 311.7521 51.8782 68.1949 349813.7339 -7.6930 -7.8000 PRESSURE: 44527000 -310.68 27.8969 -40.4638 27.8969 -116.427 -377.688 -40.4638 -377.688 -533.776 GPRESSURE: 44527000 -361.716 10.1602 25.6549 -160.588 -22.6466 -186.032 67.9706 -394.562 -489.47 PRESSAVG: 44527000 -84.0668 2.1093 -6.66084 2.1093 -43.1898 -23.6578 -6.66084 -23.6578 19.3547 GPRESSAVG: 44527000 -83.5584 2.49612 -8.80708 0.790654 -43.2817 -24.6905 -6.15791 -25.4857 21.236 TIMING: 44527000 CPU: 56503.9, 0.00971233/step Wall: 56503.9, 0.00971233/step, 14.7654 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44527000 1912.1513 10589.7092 6932.1206 105.4944 -81161.9733 486.9267 0.0000 0.0000 24505.6584 -36629.9128 311.4211 -61135.5712 -36451.2715 312.5170 -320.2946 -291.2776 351494.3463 -35.9673 -35.2013 LDB: ============= START OF LOAD BALANCING ============== 56509 LDB: ============== END OF LOAD BALANCING =============== 56509 LDB: =============== DONE WITH MIGRATION ================ 56509 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56509.4 LDB: Largest compute 2504 load 0.044239 is 13.4% of average load 0.331134 LDB: Average compute 0.012476 is 3.8% of average load 0.331134 LDB: TIME 56509.4 LOAD: AVG 0.331134 MAX 0.364685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56509.4 LOAD: AVG 0.331134 MAX 0.364685 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56509.4 LOAD: AVG 0.331134 MAX 0.349867 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56509.4 LDB: =============== DONE WITH MIGRATION ================ 56509.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44527500 -131.182 -142.276 -141.142 -142.276 -426.329 186.253 -141.142 186.253 -290.783 GPRESSURE: 44527500 -123.877 -308.022 -194.826 -45.8406 -374.066 45.006 -138.711 185.513 -323.717 PRESSAVG: 44527500 -44.0216 -6.53982 -27.2767 -6.53982 75.191 5.52138 -27.2767 5.52138 -8.36647 GPRESSAVG: 44527500 -43.2061 -8.61881 -25.3084 -4.32211 75.1473 5.97022 -29.0263 7.26341 -8.74638 TIMING: 44527500 CPU: 56508.8, 0.00973573/step Wall: 56508.8, 0.00973573/step, 14.7997 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44527500 1939.7210 10536.6200 6955.9992 92.9636 -81070.1787 335.3710 0.0000 0.0000 24382.3498 -36827.1539 309.8541 -61209.5038 -36658.0116 311.4674 -282.7647 -273.8869 351069.2896 7.6010 7.7316 PRESSURE: 44528000 -76.134 -100.139 300.548 -100.139 304.648 -27.9682 300.548 -27.9682 163.33 GPRESSURE: 44528000 -69.6146 -102.316 225.121 -192.836 291.679 32.2261 404.98 56.2445 224.915 PRESSAVG: 44528000 -53.7626 -33.9988 79.0631 -33.9988 26.6297 55.2265 79.0631 55.2265 -14.237 GPRESSAVG: 44528000 -53.9379 -33.9819 78.4114 -32.6531 25.5498 55.2572 81.7133 55.0573 -14.8684 TIMING: 44528000 CPU: 56513.6, 0.00965691/step Wall: 56513.6, 0.00965691/step, 14.6785 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44528000 1864.2572 10417.3435 6943.6801 95.4596 -81259.6092 498.2017 0.0000 0.0000 24440.7245 -36999.9425 310.5959 -61440.6670 -36829.7519 310.5655 130.6144 148.9931 349081.7070 -13.7900 -14.4188 PRESSURE: 44528500 100.884 -236.854 138.112 -236.854 501.393 -216.045 138.112 -216.045 -274.939 GPRESSURE: 44528500 121.412 -134.144 132.779 -198.59 449.923 -198.341 225.639 -155.917 -201.583 PRESSAVG: 44528500 -66.8429 -79.7705 68.4802 -79.7705 55.3127 -4.57941 68.4802 -4.57941 18.2978 GPRESSAVG: 44528500 -65.8746 -78.6766 70.7758 -79.7771 57.2525 -4.24852 66.8961 -4.65197 18.2421 TIMING: 44528500 CPU: 56518.5, 0.00972348/step Wall: 56518.5, 0.00972348/step, 14.7783 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44528500 1865.4298 10456.7679 6930.2896 90.3712 -81564.8480 632.6778 0.0000 0.0000 24384.0844 -37205.2273 309.8761 -61589.3117 -37034.9401 310.4347 109.1129 123.2505 348504.0087 2.2559 3.2067 LDB: ============= START OF LOAD BALANCING ============== 56524.6 LDB: ============== END OF LOAD BALANCING =============== 56524.6 LDB: =============== DONE WITH MIGRATION ================ 56524.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56525 LDB: Largest compute 2504 load 0.043826 is 13.3% of average load 0.330193 LDB: Average compute 0.012462 is 3.8% of average load 0.330193 LDB: TIME 56525 LOAD: AVG 0.330193 MAX 0.359217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56525 LOAD: AVG 0.330193 MAX 0.359217 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56525 LOAD: AVG 0.330193 MAX 0.34979 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56525 LDB: =============== DONE WITH MIGRATION ================ 56525 Info: useSync: 1 useProxySync: 0 PRESSURE: 44529000 -257.416 -44.7856 -83.6694 -44.7856 -365.128 61.9088 -83.6694 61.9088 -96.563 GPRESSURE: 44529000 -262.933 -0.696656 105.039 -83.2288 -340.391 -22.4808 -54.4733 74.2666 -140.004 PRESSAVG: 44529000 -10.4298 -90.5796 -60.6675 -90.5796 90.7291 22.0623 -60.6675 22.0623 -26.02 GPRESSAVG: 44529000 -10.3745 -91.4646 -61.6112 -90.4209 91.0896 20.1381 -61.2706 21.2154 -25.8677 TIMING: 44529000 CPU: 56523.4, 0.00981177/step Wall: 56523.4, 0.00981177/step, 14.9112 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44529000 1920.0258 10407.2414 6932.9492 96.5604 -81097.9518 493.4009 0.0000 0.0000 24342.8599 -36904.9141 309.3522 -61247.7740 -36733.8029 310.3723 -239.7022 -247.7761 350560.4289 18.0931 18.2825 PRESSURE: 44529500 77.8157 -0.585174 4.10965 -0.585174 285.038 361.431 4.10965 361.431 267.949 GPRESSURE: 44529500 -58.5943 17.4433 80.5934 136.251 382.382 263.912 -27.5421 308.506 347.39 PRESSAVG: 44529500 -50.3207 -67.114 21.2419 -67.114 30.7136 17.5127 21.2419 17.5127 4.8701 GPRESSAVG: 44529500 -50.974 -67.3912 20.3571 -66.2768 30.0851 16.582 21.7968 16.6518 3.80567 TIMING: 44529500 CPU: 56528.2, 0.00962199/step Wall: 56528.2, 0.00962199/step, 14.6214 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44529500 1875.5449 10556.3777 6898.8637 99.8501 -80970.8036 387.4415 0.0000 0.0000 24246.3805 -36906.3451 308.1262 -61152.7257 -36725.2527 309.5036 210.2677 223.7260 350380.0397 -4.9123 -5.6944 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 295.846 -29.1733 83.2163 -29.1733 410.859 -225.536 83.2163 -225.536 434.147 GPRESSURE: 44530000 337.355 -183.611 107.989 -162.967 418.089 -182.974 229.259 -102.8 357.544 PRESSAVG: 44530000 -25.0658 -47.9496 -11.1486 -47.9496 109.031 -29.9279 -11.1486 -29.9279 19.3621 GPRESSAVG: 44530000 -26.0383 -49.1754 -12.0415 -48.37 108.963 -29.5708 -12.1388 -29.3787 19.0047 TIMING: 44530000 CPU: 56533, 0.0096624/step Wall: 56533, 0.0096624/step, 14.6815 hours remaining, 3951.335938 MB of memory 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 1902.7898 10599.7647 6925.7491 86.8777 -81507.5588 745.5343 0.0000 0.0000 24668.8678 -36577.9754 313.4952 -61246.8432 -36406.3076 311.4191 380.2840 370.9960 349492.5257 34.4425 33.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44530000 PRESSURE: 44530500 -432.286 389.293 -363.992 389.293 186.636 231.965 -363.992 231.965 -120.286 GPRESSURE: 44530500 -251.287 298.691 -240.287 127.478 9.63284 151.549 -160.228 146.157 -45.0477 PRESSAVG: 44530500 -94.2448 -25.8396 5.62927 -25.8396 64.3317 -56.5644 5.62927 -56.5644 -18.2984 GPRESSAVG: 44530500 -94.2642 -25.8724 6.48356 -28.1494 64.0535 -57.0413 6.01142 -58.0694 -17.974 TIMING: 44530500 CPU: 56537.8, 0.00965495/step Wall: 56537.8, 0.00965495/step, 14.6688 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44530500 1958.0731 10601.0018 6962.8501 95.8021 -81572.3237 607.4314 0.0000 0.0000 24449.8415 -36897.3237 310.7118 -61347.1652 -36722.8130 311.7659 -121.9786 -95.5673 349313.8146 -16.0705 -16.0616 LDB: ============= START OF LOAD BALANCING ============== 56540 LDB: ============== END OF LOAD BALANCING =============== 56540 LDB: =============== DONE WITH MIGRATION ================ 56540 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56540.4 LDB: Largest compute 132 load 0.045631 is 13.8% of average load 0.330007 LDB: Average compute 0.012510 is 3.8% of average load 0.330007 LDB: TIME 56540.4 LOAD: AVG 0.330007 MAX 0.352469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56540.4 LOAD: AVG 0.330007 MAX 0.352469 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56540.4 LOAD: AVG 0.330007 MAX 0.349125 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56540.4 LDB: =============== DONE WITH MIGRATION ================ 56540.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44531000 -39.8433 209.27 -360.168 209.27 581.714 135.932 -360.168 135.932 28.0285 GPRESSURE: 44531000 -70.476 61.6962 -231.12 194.837 602.802 75.4806 -310.703 183.993 69.9818 PRESSAVG: 44531000 -31.0006 -17.3672 -43.9435 -17.3672 32.1094 -52.8451 -43.9435 -52.8451 -7.47317 GPRESSAVG: 44531000 -31.4102 -16.1977 -44.3315 -17.5174 32.7967 -54.4198 -43.9953 -52.744 -7.12587 TIMING: 44531000 CPU: 56542.7, 0.00971521/step Wall: 56542.7, 0.00971521/step, 14.759 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44531000 1864.1382 10498.5954 6851.0993 75.8040 -81459.2658 710.3350 0.0000 0.0000 24407.6123 -37051.6816 310.1751 -61459.2939 -36876.0668 310.4161 189.9665 200.7693 349980.2606 -2.1215 -1.9131 PRESSURE: 44531500 267.337 -327.079 -19.3518 -327.079 -131.391 -308.778 -19.3518 -308.778 522.769 GPRESSURE: 44531500 436.932 -291.957 -65.6178 -392.174 -49.5254 -349.833 15.1394 -349.129 405.548 PRESSAVG: 44531500 -25.0841 -24.0282 1.48559 -24.0282 54.1277 -41.9774 1.48559 -41.9774 10.2292 GPRESSAVG: 44531500 -24.9769 -26.43 2.68878 -24.7188 52.7936 -42.6111 2.39934 -41.1946 10.2147 TIMING: 44531500 CPU: 56547.6, 0.00972861/step Wall: 56547.6, 0.00972861/step, 14.778 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44531500 1847.5777 10542.9097 6889.8360 83.9679 -81312.6762 512.6128 0.0000 0.0000 24284.9186 -37150.8535 308.6159 -61435.7721 -36969.6026 310.3414 219.5718 264.3184 349248.4697 13.0909 12.6771 PRESSURE: 44532000 -43.3996 55.0904 79.0636 55.0904 175.405 50.9398 79.0636 50.9398 367.329 GPRESSURE: 44532000 -47.5519 25.3875 159.774 -64.0847 197.58 162.753 17.0418 129.04 423.768 PRESSAVG: 44532000 17.0143 18.6172 68.9098 18.6172 -21.5684 -27.995 68.9098 -27.995 4.6446 GPRESSAVG: 44532000 16.7072 18.6947 69.8655 19.272 -19.9792 -28.3355 66.7276 -27.7175 3.73775 TIMING: 44532000 CPU: 56552.5, 0.00978197/step Wall: 56552.5, 0.00978197/step, 14.8577 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44532000 1938.9184 10453.4999 6902.7404 80.5745 -81471.0608 630.8335 0.0000 0.0000 24520.6257 -36943.8685 311.6113 -61464.4942 -36775.4384 310.6823 166.4448 191.2653 350140.2965 0.0302 0.1552 LDB: ============= START OF LOAD BALANCING ============== 56555.6 LDB: ============== END OF LOAD BALANCING =============== 56555.6 LDB: =============== DONE WITH MIGRATION ================ 56555.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56556 LDB: Largest compute 2503 load 0.042058 is 12.8% of average load 0.329687 LDB: Average compute 0.012484 is 3.8% of average load 0.329687 LDB: TIME 56556 LOAD: AVG 0.329687 MAX 0.358844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56556 LOAD: AVG 0.329687 MAX 0.358844 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56556 LOAD: AVG 0.329687 MAX 0.349237 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56556 LDB: =============== DONE WITH MIGRATION ================ 56556 Info: useSync: 1 useProxySync: 0 PRESSURE: 44532500 368.376 -184.979 -132.445 -184.979 -82.4135 -25.3914 -132.445 -25.3914 -32.455 GPRESSURE: 44532500 223.852 -273.743 -85.4861 -111.242 18.6774 -37.0957 -132.188 -139.653 88.3333 PRESSAVG: 44532500 48.9917 26.2168 13.3807 26.2168 5.31903 -46.1166 13.3807 -46.1166 -36.4014 GPRESSAVG: 44532500 48.0351 24.4391 13.2555 24.7582 6.2917 -45.722 13.622 -45.4399 -35.4005 TIMING: 44532500 CPU: 56557.3, 0.00970003/step Wall: 56557.3, 0.00970003/step, 14.7319 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44532500 1901.9005 10297.0827 6884.1350 80.5090 -81293.7274 512.0483 0.0000 0.0000 24465.0637 -37152.9881 310.9052 -61618.0518 -36973.1997 309.5477 84.5025 110.2875 350642.9536 5.9698 6.3087 PRESSURE: 44533000 -239.153 -297.692 66.1934 -297.692 561.207 -99.0209 66.1934 -99.0209 -464.357 GPRESSURE: 44533000 -225.196 -165.619 124.779 -223.047 395.293 -24.6731 54.9045 -12.269 -328.929 PRESSAVG: 44533000 -41.7377 -26.7869 35.7757 -26.7869 7.38936 -36.4905 35.7757 -36.4905 14.1248 GPRESSAVG: 44533000 -41.3244 -24.3294 37.7769 -28.0886 6.81881 -36.708 36.2423 -35.2647 14.7399 TIMING: 44533000 CPU: 56562.1, 0.00966436/step Wall: 56562.1, 0.00966436/step, 14.6764 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44533000 1904.2243 10416.3442 6858.8444 85.1119 -81507.1409 727.9499 0.0000 0.0000 24285.1359 -37229.5303 308.6187 -61514.6662 -37048.3414 308.6903 -47.4345 -52.9438 350359.3137 -6.7412 -6.5886 PRESSURE: 44533500 66.9765 -142.386 80.1901 -142.386 164.421 493.849 80.1901 493.849 348.333 GPRESSURE: 44533500 128.367 -38.8553 -84.4745 -48.4697 182.412 380.29 185.449 364.212 332.206 PRESSAVG: 44533500 -39.3469 -27.7221 8.48963 -27.7221 77.8784 -2.02812 8.48963 -2.02812 25.815 GPRESSAVG: 44533500 -41.8379 -28.7497 7.80116 -29.4206 78.4417 -3.12925 9.5731 -4.7243 25.929 TIMING: 44533500 CPU: 56567, 0.00969272/step Wall: 56567, 0.00969272/step, 14.7181 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44533500 1913.2713 10437.5279 6886.8265 97.2353 -81154.2622 336.2830 0.0000 0.0000 24272.6630 -37210.4552 308.4602 -61483.1182 -37036.6908 308.8596 193.2433 214.3286 348747.0596 21.4488 20.8443 LDB: ============= START OF LOAD BALANCING ============== 56571.1 LDB: ============== END OF LOAD BALANCING =============== 56571.1 LDB: =============== DONE WITH MIGRATION ================ 56571.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56571.5 LDB: Largest compute 2503 load 0.045916 is 13.9% of average load 0.330473 LDB: Average compute 0.012504 is 3.8% of average load 0.330473 LDB: TIME 56571.5 LOAD: AVG 0.330473 MAX 0.353029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56571.5 LOAD: AVG 0.330473 MAX 0.353029 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56571.5 LOAD: AVG 0.330473 MAX 0.349454 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56571.5 LDB: =============== DONE WITH MIGRATION ================ 56571.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44534000 56.5062 -318.213 -27.5157 -318.213 63.9517 69.2801 -27.5157 69.2801 -211.175 GPRESSURE: 44534000 147.06 -161.84 38.3219 -213.089 74.7785 101.547 57.317 239.517 -208.373 PRESSAVG: 44534000 -79.951 -23.4421 61.3889 -23.4421 13.8247 9.30658 61.3889 9.30658 5.2846 GPRESSAVG: 44534000 -81.0771 -24.5265 59.5102 -22.8212 13.2934 10.5905 63.8054 9.47751 4.76795 TIMING: 44534000 CPU: 56571.8, 0.00971119/step Wall: 56571.8, 0.00971119/step, 14.7448 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44534000 1966.9950 10488.5450 6918.7624 83.4235 -81454.9249 557.1889 0.0000 0.0000 24280.9686 -37159.0415 308.5657 -61440.0100 -36988.5025 309.0066 -30.2391 4.4884 350488.4155 -20.2806 -21.0053 PRESSURE: 44534500 326.805 -182.287 146.987 -182.287 -198.221 -284.027 146.987 -284.027 -622.533 GPRESSURE: 44534500 341.363 -50.0415 132.099 -340.346 -155.985 -433.387 89.9588 -171.348 -645.397 PRESSAVG: 44534500 -24.8308 18.1336 21.6226 18.1336 28.2127 -26.1921 21.6226 -26.1921 -21.1924 GPRESSAVG: 44534500 -25.2138 19.2427 25.2686 17.4629 28.4264 -26.4928 22.1699 -26.9588 -20.8151 TIMING: 44534500 CPU: 56576.7, 0.00969824/step Wall: 56576.7, 0.00969824/step, 14.7238 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44534500 1881.3855 10535.2035 6878.1798 91.4465 -81415.5040 686.1290 0.0000 0.0000 24095.1558 -37248.0038 306.2044 -61343.1596 -37090.7731 309.5900 -164.6494 -153.3397 352349.2685 -5.9368 -5.8675 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 -446.508 -52.6415 149.364 -52.6415 -120.566 135.267 149.364 135.267 -319.82 GPRESSURE: 44535000 -497.588 22.9155 157.692 -8.08315 6.44164 26.5217 304.689 279.76 -358.602 PRESSAVG: 44535000 47.9969 24.7086 -5.75612 24.7086 -51.2707 68.4771 -5.75612 68.4771 -5.79678 GPRESSAVG: 44535000 47.1487 24.8491 -5.51377 23.8792 -51.2695 66.6281 -4.6853 68.9127 -6.5054 TIMING: 44535000 CPU: 56581.6, 0.00976366/step Wall: 56581.6, 0.00976366/step, 14.8218 hours remaining, 3951.335938 MB of memory 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 1890.7487 10371.2822 6829.5449 92.2060 -81683.6015 724.7982 0.0000 0.0000 24209.8549 -37565.1667 307.6620 -61775.0215 -37391.9805 308.0721 -295.6313 -283.2495 349725.9350 -3.0235 -3.5421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44535000 LDB: ============= START OF LOAD BALANCING ============== 56586.7 LDB: ============== END OF LOAD BALANCING =============== 56586.7 LDB: =============== DONE WITH MIGRATION ================ 56586.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56587.1 LDB: Largest compute 2503 load 0.046034 is 14.0% of average load 0.329544 LDB: Average compute 0.012480 is 3.8% of average load 0.329544 LDB: TIME 56587.1 LOAD: AVG 0.329544 MAX 0.353046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56587.1 LOAD: AVG 0.329544 MAX 0.353046 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56587.1 LOAD: AVG 0.329544 MAX 0.34901 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56587.1 LDB: =============== DONE WITH MIGRATION ================ 56587.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44535500 352.998 -29.6738 -57.3561 -29.6738 193.381 -182.791 -57.3561 -182.791 -507.367 GPRESSURE: 44535500 330.251 135.567 -55.2377 -326.773 274.58 -163.254 -109.434 -118.422 -466.168 PRESSAVG: 44535500 -67.5009 31.5755 -26.2794 31.5755 54.5109 13.6608 -26.2794 13.6608 -3.07403 GPRESSAVG: 44535500 -66.6654 32.9746 -27.8478 30.8585 55.9096 13.8842 -28.7677 14.6002 -4.54345 TIMING: 44535500 CPU: 56586.5, 0.00975507/step Wall: 56586.5, 0.00975507/step, 14.8074 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44535500 1854.8800 10386.7103 6949.0578 77.6786 -81532.8125 705.7450 0.0000 0.0000 24392.0068 -37166.7340 309.9768 -61558.7409 -36988.6395 308.0491 13.0040 46.2210 350539.8418 -5.3547 -5.0998 PRESSURE: 44536000 592.446 27.8056 275.997 27.8056 187.276 215.955 275.997 215.955 -197.076 GPRESSURE: 44536000 486.179 162.011 316.143 -222.548 267.538 285.002 320 56.9852 -58.7952 PRESSAVG: 44536000 -23.3599 52.1217 17.3001 52.1217 25.2871 30.6149 17.3001 30.6149 17.7473 GPRESSAVG: 44536000 -23.4202 53.7428 16.3968 51.3487 24.3315 32.3607 19.6071 29.1303 17.0364 TIMING: 44536000 CPU: 56591.3, 0.00969167/step Wall: 56591.3, 0.00969167/step, 14.7098 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44536000 1868.4409 10305.3283 6916.6642 93.7802 -81243.1580 604.3756 0.0000 0.0000 24374.4282 -37080.1406 309.7534 -61454.5688 -36900.3483 308.9676 194.2152 231.6406 349561.5837 6.5582 5.9826 PRESSURE: 44536500 172.085 -122.97 -84.7068 -122.97 -148.578 55.5497 -84.7068 55.5497 293.433 GPRESSURE: 44536500 40.5187 41.2119 -144.91 -156.28 -35.1771 44.8742 74.7039 54.9048 355.701 PRESSAVG: 44536500 -25.6818 -66.1182 3.13361 -66.1182 53.2256 -85.9196 3.13361 -85.9196 -7.89849 GPRESSAVG: 44536500 -28.2314 -67.7598 2.82196 -65.2861 53.8667 -87.2823 1.80375 -84.7218 -8.49013 TIMING: 44536500 CPU: 56596.2, 0.00976188/step Wall: 56596.2, 0.00976188/step, 14.815 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44536500 1893.8057 10400.1708 6881.1587 98.5321 -81346.3618 516.1292 0.0000 0.0000 24320.1907 -37236.3745 309.0641 -61556.5652 -37062.7002 309.3217 105.6468 120.3476 349455.3915 6.5485 5.7151 LDB: ============= START OF LOAD BALANCING ============== 56602.3 LDB: ============== END OF LOAD BALANCING =============== 56602.3 LDB: =============== DONE WITH MIGRATION ================ 56602.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56602.6 LDB: Largest compute 2503 load 0.044338 is 13.4% of average load 0.330422 LDB: Average compute 0.012476 is 3.8% of average load 0.330422 LDB: TIME 56602.6 LOAD: AVG 0.330422 MAX 0.356513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56602.7 LOAD: AVG 0.330422 MAX 0.356513 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56602.7 LOAD: AVG 0.330422 MAX 0.349224 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56602.7 LDB: =============== DONE WITH MIGRATION ================ 56602.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44537000 427.715 -303.545 149.976 -303.545 -89.081 223.864 149.976 223.864 260.712 GPRESSURE: 44537000 365.732 -323.126 46.8379 -116.983 -58.0327 123.709 105.169 279.566 286.626 PRESSAVG: 44537000 12.8882 -15.0128 37.8642 -15.0128 26.0692 7.55506 37.8642 7.55506 -5.75484 GPRESSAVG: 44537000 14.0883 -14.3308 37.0565 -13.8292 24.9822 8.58382 37.8448 8.11638 -5.38575 TIMING: 44537000 CPU: 56601, 0.009745/step Wall: 56601, 0.009745/step, 14.788 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44537000 1908.1099 10476.8124 6875.5437 99.9786 -81429.4303 556.7509 0.0000 0.0000 24504.3265 -37007.9083 311.4042 -61512.2349 -36836.9571 310.0548 199.7822 198.1087 350461.1932 11.0675 11.2283 PRESSURE: 44537500 -97.2227 -122.3 -45.3095 -122.3 -42.11 71.7642 -45.3095 71.7642 -31.3816 GPRESSURE: 44537500 -33.1286 -355.832 -61.3315 -31.2733 -3.58169 71.8486 -175.438 -57.5518 -67.3267 PRESSAVG: 44537500 34.0205 20.5877 -8.90851 20.5877 -34.4423 -6.01323 -8.90851 -6.01323 8.20351 GPRESSAVG: 44537500 34.9121 19.932 -9.72643 20.7147 -34.0423 -6.36613 -8.79581 -3.85314 6.864 TIMING: 44537500 CPU: 56605.9, 0.00964236/step Wall: 56605.9, 0.00964236/step, 14.6309 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44537500 1879.2323 10499.6119 6957.5619 83.8701 -81524.2594 632.1526 0.0000 0.0000 24504.9001 -36966.9305 311.4115 -61471.8306 -36774.7289 310.5443 -56.9048 -34.6790 351547.8749 2.5939 2.5780 PRESSURE: 44538000 -316.823 -37.6686 -283.239 -37.6686 252.472 110.229 -283.239 110.229 632.828 GPRESSURE: 44538000 -261.267 -298.704 -151.855 -99.5019 290.922 37.3934 -218.271 57.5692 599.322 PRESSAVG: 44538000 -31.6675 1.90844 -19.1308 1.90844 49.1017 -69.1411 -19.1308 -69.1411 -0.86048 GPRESSAVG: 44538000 -33.4277 2.14108 -18.3752 1.42316 49.1725 -70.2465 -19.1298 -69.3396 -0.255796 TIMING: 44538000 CPU: 56610.7, 0.00964439/step Wall: 56610.7, 0.00964439/step, 14.6327 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44538000 1906.2308 10340.8458 6876.4001 86.1877 -81359.2635 656.9645 0.0000 0.0000 24315.4979 -37177.1368 309.0045 -61492.6347 -37000.2756 309.9933 189.4923 209.6588 350377.1115 5.5246 5.1630 PRESSURE: 44538500 -110.186 112.302 160.241 112.302 64.6004 -351.467 160.241 -351.467 263.811 GPRESSURE: 44538500 -75.9275 147.38 64.5178 -13.6878 149.316 -487.903 52.5895 -253.798 282.338 PRESSAVG: 44538500 -26.6668 -5.84239 -34.4406 -5.84239 32.5514 5.84457 -34.4406 5.84457 4.90828 GPRESSAVG: 44538500 -25.352 -5.36132 -33.5512 -4.76873 32.8204 5.94415 -36.0947 3.4861 6.21114 TIMING: 44538500 CPU: 56615.5, 0.00964597/step Wall: 56615.5, 0.00964597/step, 14.6337 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44538500 1894.5059 10360.8815 6887.0513 100.7405 -81326.2682 649.1156 0.0000 0.0000 24382.9433 -37051.0301 309.8616 -61433.9733 -36870.4874 310.1951 72.7421 118.5755 351063.1454 3.5976 4.5598 LDB: ============= START OF LOAD BALANCING ============== 56617.7 LDB: ============== END OF LOAD BALANCING =============== 56617.7 LDB: =============== DONE WITH MIGRATION ================ 56617.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56618.1 LDB: Largest compute 2503 load 0.042420 is 12.9% of average load 0.330042 LDB: Average compute 0.012463 is 3.8% of average load 0.330042 LDB: TIME 56618.1 LOAD: AVG 0.330042 MAX 0.355486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56618.1 LOAD: AVG 0.330042 MAX 0.355486 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56618.1 LOAD: AVG 0.330042 MAX 0.349547 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56618.1 LDB: =============== DONE WITH MIGRATION ================ 56618.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44539000 182.542 -295.862 -249.802 -295.862 -274.18 -60.2961 -249.802 -60.2961 339.987 GPRESSURE: 44539000 363.307 -283.751 -274.709 -135.921 -318.362 -97.0867 -196.196 34.7678 272.365 PRESSAVG: 44539000 60.4313 -9.90337 -44.5336 -9.90337 -24.6844 -13.0877 -44.5336 -13.0877 5.19189 GPRESSAVG: 44539000 60.6891 -9.67108 -44.3888 -9.1537 -24.7048 -12.7128 -44.7695 -14.0224 5.43312 TIMING: 44539000 CPU: 56620.4, 0.00975228/step Wall: 56620.4, 0.00975228/step, 14.7937 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44539000 1889.9063 10554.7375 6907.1787 107.6378 -81301.9786 489.7164 0.0000 0.0000 24587.0291 -36765.7729 312.4552 -61352.8020 -36592.8730 311.4552 82.7829 105.7700 350098.5150 13.6463 13.8058 PRESSURE: 44539500 27.0534 220.615 100.051 220.615 -339.333 -48.2779 100.051 -48.2779 569.04 GPRESSURE: 44539500 37.7145 196.387 50.1531 13.4731 -180.356 -126.439 224.235 46.1972 542.065 PRESSAVG: 44539500 -66.2445 24.6609 -19.0826 24.6609 -45.1807 8.70738 -19.0826 8.70738 22.8869 GPRESSAVG: 44539500 -66.1513 24.3232 -17.8298 25.4062 -43.9642 8.19582 -18.6857 9.50049 22.8447 TIMING: 44539500 CPU: 56625.2, 0.00967388/step Wall: 56625.2, 0.00967388/step, 14.6734 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44539500 1876.1940 10469.8990 6901.6357 86.6568 -81178.7336 472.6857 0.0000 0.0000 24497.8868 -36873.7756 311.3223 -61371.6624 -36700.3508 311.5510 85.5869 133.1413 350893.2182 -29.5127 -29.0903 PRESSURE: 44540000 -402.126 223.727 -176.176 223.727 -65.0783 6.61245 -176.176 6.61245 -80.4087 GPRESSURE: 44540000 -298.46 194.348 -55.6434 87.9653 -225.615 -48.0764 -203.523 37.3325 67.5902 PRESSAVG: 44540000 -7.14632 -16.6801 -10.4644 -16.6801 63.8597 15.5179 -10.4644 15.5179 7.54389 GPRESSAVG: 44540000 -6.11211 -18.3473 -10.9521 -15.0292 64.9459 15.3398 -12.103 16.5578 5.53143 TIMING: 44540000 CPU: 56630.1, 0.00969164/step Wall: 56630.1, 0.00969165/step, 14.699 hours remaining, 3951.335938 MB of memory 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 1893.1663 10443.5543 6947.5011 79.2716 -81119.8363 462.9376 0.0000 0.0000 24710.1435 -36583.2619 314.0197 -61293.4054 -36405.8979 311.4470 -182.5377 -152.1615 351275.9857 21.4191 21.4551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44540000 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 LDB: ============= START OF LOAD BALANCING ============== 56633.3 LDB: ============== END OF LOAD BALANCING =============== 56633.3 LDB: =============== DONE WITH MIGRATION ================ 56633.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56633.7 LDB: Largest compute 2503 load 0.041729 is 12.6% of average load 0.331787 LDB: Average compute 0.012513 is 3.8% of average load 0.331787 LDB: TIME 56633.7 LOAD: AVG 0.331787 MAX 0.358309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56633.7 LOAD: AVG 0.331787 MAX 0.358309 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56633.7 LOAD: AVG 0.331787 MAX 0.349632 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56633.7 LDB: =============== DONE WITH MIGRATION ================ 56633.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44540500 -188.571 303.383 29.6541 303.383 -29.7812 -42.2712 29.6541 -42.2712 -416.919 GPRESSURE: 44540500 -177.851 242.643 14.9086 323.253 26.97 50.2115 -78.8232 50.3451 -382.32 PRESSAVG: 44540500 -50.6626 -5.78362 -42.4808 -5.78362 31.9983 23.7725 -42.4808 23.7725 4.16579 GPRESSAVG: 44540500 -50.6514 -4.95085 -42.5729 -6.21258 31.8593 21.9232 -43.1019 22.8982 5.67329 TIMING: 44540500 CPU: 56635, 0.00984523/step Wall: 56635, 0.00984523/step, 14.9306 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44540500 1889.7522 10412.8159 6923.1428 87.7376 -81132.5003 460.4979 0.0000 0.0000 24588.7170 -36769.8370 312.4766 -61358.5540 -36589.5769 311.5917 -211.7571 -177.7334 349618.6012 -4.8328 -4.3729 PRESSURE: 44541000 87.6966 -100.445 -119.302 -100.445 151.932 -48.8011 -119.302 -48.8011 861.022 GPRESSURE: 44541000 123.013 1.07369 93.3704 -91.4747 171.851 -51.881 -283.774 1.4698 812.941 PRESSAVG: 44541000 -68.1557 40.1911 32.4761 40.1911 39.7345 15.7585 32.4761 15.7585 -4.88983 GPRESSAVG: 44541000 -67.2253 40.1571 33.6733 40.4027 40.3624 17.6028 33.9406 14.2916 -5.56344 TIMING: 44541000 CPU: 56639.9, 0.00978104/step Wall: 56639.9, 0.00978104/step, 14.8319 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44541000 1888.4371 10376.4377 7006.1953 83.1602 -81008.9572 432.4896 0.0000 0.0000 24463.8434 -36758.3940 310.8897 -61222.2373 -36584.0348 312.2712 366.8837 369.2685 350922.7538 -11.1037 -10.8088 PRESSURE: 44541500 -187.947 179.524 177.962 179.524 -614.13 205.7 177.962 205.7 -574.687 GPRESSURE: 44541500 -272.603 -15.7282 235.051 205.624 -653.136 56.0089 139.94 243.33 -414.263 PRESSAVG: 44541500 -75.0236 18.4769 -1.60681 18.4769 104.228 29.9425 -1.60681 29.9425 4.89091 GPRESSAVG: 44541500 -75.9141 17.3384 -1.56652 18.1306 103.394 30.4711 -1.54353 31.6783 4.53241 TIMING: 44541500 CPU: 56644.7, 0.00970843/step Wall: 56644.7, 0.00970842/step, 14.7204 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44541500 1942.3737 10531.3514 6891.2226 87.9226 -81521.7152 428.5231 0.0000 0.0000 24551.5983 -37088.7235 312.0049 -61640.3218 -36925.0706 310.8675 -458.9211 -446.6674 349452.0007 11.3651 10.6707 LDB: ============= START OF LOAD BALANCING ============== 56648.9 LDB: ============== END OF LOAD BALANCING =============== 56648.9 LDB: =============== DONE WITH MIGRATION ================ 56648.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56649.3 LDB: Largest compute 2515 load 0.044197 is 13.3% of average load 0.331524 LDB: Average compute 0.012538 is 3.8% of average load 0.331524 LDB: TIME 56649.3 LOAD: AVG 0.331524 MAX 0.365688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56649.3 LOAD: AVG 0.331524 MAX 0.365688 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56649.3 LOAD: AVG 0.331524 MAX 0.35071 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56649.3 LDB: =============== DONE WITH MIGRATION ================ 56649.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44542000 -290.516 -68.9583 -127.725 -68.9583 -449.942 -218.531 -127.725 -218.531 172.168 GPRESSURE: 44542000 -213.627 -257.149 -204.35 171.613 -472.747 -298.285 -12.3602 -323.475 188.565 PRESSAVG: 44542000 -21.1729 -0.780482 23.0642 -0.780482 61.3227 15.023 23.0642 15.023 38.1923 GPRESSAVG: 44542000 -21.7798 -1.53113 23.7804 3.34531 61.2997 14.1469 23.4154 14.9063 39.813 TIMING: 44542000 CPU: 56649.6, 0.00980039/step Wall: 56649.6, 0.00980039/step, 14.8585 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44542000 1961.1231 10434.9612 7013.1214 89.4521 -81156.4271 392.2092 0.0000 0.0000 24176.8972 -37088.6629 307.2432 -61265.5601 -36908.8675 310.1662 -189.4301 -165.9365 349524.5809 26.1140 26.4443 PRESSURE: 44542500 77.2334 -174.924 -42.6496 -174.924 567.137 302.086 -42.6496 302.086 70.2787 GPRESSURE: 44542500 16.8747 -277.781 54.118 -114.667 664.596 210.873 117.574 319.753 136.877 PRESSAVG: 44542500 -44.8478 -1.47561 11.9461 -1.47561 34.3502 -34.8556 11.9461 -34.8556 14.8218 GPRESSAVG: 44542500 -44.4989 -2.54681 10.4054 -2.99315 33.5487 -32.1051 11.6609 -36.3454 14.6883 TIMING: 44542500 CPU: 56654.5, 0.00964452/step Wall: 56654.5, 0.00964452/step, 14.6208 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44542500 1890.7874 10492.8532 6941.5809 97.9197 -81447.8034 628.8076 0.0000 0.0000 24361.9101 -37033.9445 309.5943 -61395.8546 -36855.1986 310.1477 238.2165 272.7825 350038.0774 1.4414 1.2460 PRESSURE: 44543000 -387.991 111.957 85.6566 111.957 -167.855 367.136 85.6566 367.136 -167.108 GPRESSURE: 44543000 -453.475 87.3944 140.682 177.8 -236.787 482.237 185.714 209.895 26.4831 PRESSAVG: 44543000 -66.2564 -29.291 -12.726 -29.291 27.9797 5.73218 -12.726 5.73218 24.625 GPRESSAVG: 44543000 -66.9263 -28.4914 -10.9441 -28.8593 28.4818 4.60873 -12.1965 7.17672 26.1229 TIMING: 44543000 CPU: 56659.3, 0.00963857/step Wall: 56659.3, 0.00963857/step, 14.6105 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44543000 1914.8652 10489.9204 6982.4232 92.7002 -81286.0971 490.6604 0.0000 0.0000 24378.4931 -36937.0347 309.8051 -61315.5277 -36773.4225 310.7432 -240.9848 -221.2597 350322.0491 -4.5506 -4.1072 LDB: ============= START OF LOAD BALANCING ============== 56664.3 LDB: ============== END OF LOAD BALANCING =============== 56664.3 LDB: =============== DONE WITH MIGRATION ================ 56664.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56664.7 LDB: Largest compute 2515 load 0.043935 is 13.2% of average load 0.331859 LDB: Average compute 0.012485 is 3.8% of average load 0.331859 LDB: TIME 56664.7 LOAD: AVG 0.331859 MAX 0.356026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56664.7 LOAD: AVG 0.331859 MAX 0.356026 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56664.7 LOAD: AVG 0.331859 MAX 0.351062 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56664.7 LDB: =============== DONE WITH MIGRATION ================ 56664.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44543500 226.683 -128.713 -27.7284 -128.713 8.09417 -353.559 -27.7284 -353.559 -168.769 GPRESSURE: 44543500 266.717 -117.704 -10.1164 49.1792 180.881 -424.028 99.9049 -182.487 -292.554 PRESSAVG: 44543500 -14.2271 -9.55067 -18.5765 -9.55067 -40.2127 -29.8076 -18.5765 -29.8076 5.56676 GPRESSAVG: 44543500 -11.5255 -9.20869 -20.2205 -11.1392 -40.0962 -31.5645 -17.4639 -28.7528 4.75305 TIMING: 44543500 CPU: 56664.1, 0.00961727/step Wall: 56664.1, 0.00961727/step, 14.5768 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44543500 1909.5547 10426.0956 6948.0761 85.6978 -81363.0461 551.4560 0.0000 0.0000 24468.6599 -36973.5060 310.9509 -61442.1659 -36799.5218 311.0080 22.0028 51.6813 351071.5510 -16.2910 -15.6229 PRESSURE: 44544000 183.304 324.933 11.0768 324.933 285.684 -58.4477 11.0768 -58.4477 536.662 GPRESSURE: 44544000 139.674 309.448 30.3465 308.176 434.842 110.578 -108.692 -80.6686 453.824 PRESSAVG: 44544000 -40.006 -59.5679 -4.37837 -59.5679 27.437 -49.3138 -4.37837 -49.3138 3.63848 GPRESSAVG: 44544000 -39.9478 -59.9272 -5.59795 -58.9403 28.6806 -47.1429 -5.73786 -49.422 5.02555 TIMING: 44544000 CPU: 56668.9, 0.00959672/step Wall: 56668.9, 0.00959672/step, 14.5444 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44544000 1887.1630 10434.8001 6915.4447 92.4601 -81616.5996 864.1679 0.0000 0.0000 24221.6215 -37200.9422 307.8115 -61422.5637 -37023.6828 309.9574 335.2166 342.7802 350479.0906 -2.9768 -2.0806 PRESSURE: 44544500 154.985 100.416 -29.8053 100.416 92.3667 -94.8145 -29.8053 -94.8145 -342.682 GPRESSURE: 44544500 208.659 -80.8782 26.3201 -18.384 59.5671 -58.8112 58.248 19.6911 -292.567 PRESSAVG: 44544500 -12.6683 -30.2932 13.7121 -30.2932 60.959 -31.7171 13.7121 -31.7171 -4.06025 GPRESSAVG: 44544500 -11.5233 -30.373 14.3316 -30.0153 62.2145 -32.8432 14.408 -30.9712 -4.81014 TIMING: 44544500 CPU: 56673.7, 0.00961439/step Wall: 56673.7, 0.00961439/step, 14.5698 hours remaining, 3951.335938 MB of memory in use. ENERGY: 44544500 1971.5131 10333.9810 6966.5087 90.5223 -81689.0028 632.9542 0.0000 0.0000 24466.5134 -37227.0101 310.9236 -61693.5235 -37063.0234 309.9744 -31.7766 -8.1137 349692.7366 14.7435 15.2937 LDB: ============= START OF LOAD BALANCING ============== 56679.7 LDB: ============== END OF LOAD BALANCING =============== 56679.7 LDB: =============== DONE WITH MIGRATION ================ 56679.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56680.1 LDB: Largest compute 2515 load 0.046008 is 13.9% of average load 0.330437 LDB: Average compute 0.012476 is 3.8% of average load 0.330437 LDB: TIME 56680.1 LOAD: AVG 0.330437 MAX 0.355261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.34 MB LDB: TIME 56680.1 LOAD: AVG 0.330437 MAX 0.355261 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: TIME 56680.1 LOAD: AVG 0.330437 MAX 0.349252 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.34 MB LDB: ============== END OF LOAD BALANCING =============== 56680.1 LDB: =============== DONE WITH MIGRATION ================ 56680.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44545000 -261.365 287.386 183.306 287.386 338.066 -136.077 183.306 -136.077 -323.262 GPRESSURE: 44545000 -124.703 242.374 133.925 323.98 301.029 -85.517 184.247 -191.579 -326.012 PRESSAVG: 44545000 -54.4723 -30.2767 15.6136 -30.2767 16.0504 -26.7808 15.6136 -26.7808 17.0226 GPRESSAVG: 44545000 -54.4314 -27.7283 14.8263 -30.2128 15.9043 -27.5021 15.714 -28.7061 16.5352 TIMING: 44545000 CPU: 56678.5, 0.00965084/step Wall: 56678.5, 0.00965084/step, 14.6237 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44545000 1923.6985 10515.3555 6919.5226 103.1396 -81520.8496 699.2623 0.0000 0.0000 24342.7706 -37017.1004 309.3511 -61359.8711 -36842.4599 309.8727 -82.1869 -49.8954 349424.4656 -7.1331 -7.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44545000 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: 44545500 -547.07 243.442 -38.7234 243.442 455.771 24.3201 -38.7234 24.3201 -645.41 GPRESSURE: 44545500 -535.167 81.874 173.519 263.268 442.373 -179.662 -89.3979 50.8473 -547.37 PRESSAVG: 44545500 -30.022 -19.4722 0.868628 -19.4722 13.0908 -69.7765 0.868628 -69.7765 22.7132 GPRESSAVG: 44545500 -32.6343 -20.798 0.656983 -19.3659 12.5473 -69.3718 2.87662 -69.5647 23.3832 TIMING: 44545500 CPU: 56683.4, 0.00966743/step Wall: 56683.4, 0.00966743/step, 14.6475 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44545500 1930.4365 10487.0025 6927.1411 93.2346 -81354.5850 484.4819 0.0000 0.0000 24556.6899 -36875.5985 312.0696 -61432.2884 -36703.7329 310.6182 -245.5693 -213.3882 349797.7037 1.9273 1.0987 PRESSURE: 44546000 54.1148 105.952 -56.04 105.952 -121.412 341.326 -56.04 341.326 145.934 GPRESSURE: 44546000 -117.193 174.182 3.45764 180.241 -158.767 97.9526 -182.198 287.219 365.287 PRESSAVG: 44546000 -60.2134 -25.854 16.129 -25.854 52.762 40.1414 16.129 40.1414 27.5504 GPRESSAVG: 44546000 -58.7764 -26.5458 15.9321 -25.2929 53.4106 40.4331 16.3597 39.633 25.4343 TIMING: 44546000 CPU: 56688.2, 0.00963562/step Wall: 56688.2, 0.00963562/step, 14.598 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44546000 1884.1898 10509.9972 6864.8956 86.3855 -81557.5104 586.4763 0.0000 0.0000 24465.6040 -37159.9621 310.9121 -61625.5660 -36975.5658 310.7828 26.2123 29.7756 349381.1991 6.6997 6.6895 PRESSURE: 44546500 302.279 136.481 70.4414 136.481 -261.247 335.29 70.4414 335.29 404.719 GPRESSURE: 44546500 197.926 37.3766 96.9902 188.549 -205.615 211.547 71.7354 189.777 518.171 PRESSAVG: 44546500 -8.40716 -13.2251 6.04904 -13.2251 -28.1928 42.8742 6.04904 42.8742 -19.6954 GPRESSAVG: 44546500 -8.73468 -12.0973 7.64235 -12.175 -28.1788 40.5492 5.45301 41.8066 -18.8162 TIMING: 44546500 CPU: 56693, 0.00974247/step Wall: 56693, 0.00974247/step, 14.7585 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44546500 1906.6066 10483.2472 6903.0412 98.3372 -81463.3369 563.8911 0.0000 0.0000 24392.5952 -37115.6184 309.9843 -61508.2135 -36945.7690 308.7428 148.5837 170.1608 349108.6167 -18.7651 -18.5766 LDB: ============= START OF LOAD BALANCING ============== 56695.2 LDB: ============== END OF LOAD BALANCING =============== 56695.2 LDB: =============== DONE WITH MIGRATION ================ 56695.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56695.6 LDB: Largest compute 2515 load 0.042377 is 12.8% of average load 0.330542 LDB: Average compute 0.012504 is 3.8% of average load 0.330542 LDB: TIME 56695.6 LOAD: AVG 0.330542 MAX 0.351392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56695.6 LOAD: AVG 0.330542 MAX 0.351392 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56695.6 LOAD: AVG 0.330542 MAX 0.35021 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56695.6 LDB: =============== DONE WITH MIGRATION ================ 56695.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44547000 -132.127 -258.28 299.158 -258.28 151.558 343.456 299.158 343.456 -111.729 GPRESSURE: 44547000 -65.4831 -113.537 246.218 -170.437 121.112 427.714 315.487 358.88 -89.4803 PRESSAVG: 44547000 -0.715014 11.789 -22.2883 11.789 35.1867 42.1276 -22.2883 42.1276 -18.8191 GPRESSAVG: 44547000 0.128877 11.8632 -20.9342 9.83124 36.3568 43.0972 -22.0793 42.3016 -19.794 TIMING: 44547000 CPU: 56697.9, 0.00974986/step Wall: 56697.9, 0.00974986/step, 14.7683 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44547000 1900.0435 10507.1107 6930.6371 86.6217 -81400.9694 473.0234 0.0000 0.0000 24345.6713 -37157.8617 309.3880 -61503.5329 -36985.5719 310.7647 -30.7661 -11.2838 349785.9343 5.2175 5.5639 PRESSURE: 44547500 247.514 267.088 402.806 267.088 181.357 67.7414 402.806 67.7414 320.511 GPRESSURE: 44547500 251.937 259.752 320.746 169.064 259.138 -8.68911 451.862 93.4947 225.451 PRESSAVG: 44547500 -19.4334 54.3056 -29.0204 54.3056 36.5248 33.5944 -29.0204 33.5944 13.6881 GPRESSAVG: 44547500 -18.5451 53.9124 -29.0747 55.879 35.4001 35.0362 -29.7421 33.4967 13.0329 TIMING: 44547500 CPU: 56702.8, 0.00969772/step Wall: 56702.8, 0.00969772/step, 14.688 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44547500 1854.9561 10472.0752 6898.7251 85.0391 -81460.1782 592.5991 0.0000 0.0000 24346.0744 -37210.7092 309.3931 -61556.7836 -37037.2293 309.7412 249.7940 245.5085 349392.9423 10.2598 9.9626 PRESSURE: 44548000 586.143 250.425 -240.296 250.425 75.5075 -149.16 -240.296 -149.16 -157.863 GPRESSURE: 44548000 557.008 213.034 -155.539 100.161 202.401 -55.3075 -251.57 -176.374 -145.808 PRESSAVG: 44548000 -31.2399 47.6368 -39.928 47.6368 32.5686 28.3882 -39.928 28.3882 13.0217 GPRESSAVG: 44548000 -31.3836 46.8232 -40.66 48.1466 33.6014 26.961 -37.9394 29.6116 12.2045 TIMING: 44548000 CPU: 56707.6, 0.009685/step Wall: 56707.6, 0.009685/step, 14.6674 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44548000 1864.4772 10415.8250 6903.9269 79.6422 -81573.4159 696.3707 0.0000 0.0000 24135.2682 -37477.9057 306.7141 -61613.1739 -37302.2677 309.3297 167.9293 204.5337 350118.9989 4.7835 4.8074 LDB: ============= START OF LOAD BALANCING ============== 56710.8 LDB: ============== END OF LOAD BALANCING =============== 56710.8 LDB: =============== DONE WITH MIGRATION ================ 56710.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56711.2 LDB: Largest compute 628 load 0.043143 is 13.0% of average load 0.330656 LDB: Average compute 0.012462 is 3.8% of average load 0.330656 LDB: TIME 56711.2 LOAD: AVG 0.330656 MAX 0.354078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56711.2 LOAD: AVG 0.330656 MAX 0.354078 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56711.2 LOAD: AVG 0.330656 MAX 0.350294 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56711.2 LDB: =============== DONE WITH MIGRATION ================ 56711.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44548500 58.5143 152.3 217.916 152.3 -248.567 96.7494 217.916 96.7494 -196.722 GPRESSURE: 44548500 -74.0543 141.069 213.41 237.492 -167.378 111.089 164.856 41.5886 -91.5485 PRESSAVG: 44548500 -9.55221 42.1794 -57.3958 42.1794 -28.8874 25.1961 -57.3958 25.1961 -15.6285 GPRESSAVG: 44548500 -9.93879 41.9514 -58.1219 42.2199 -28.4476 26.5547 -59.015 25.7816 -16.4136 TIMING: 44548500 CPU: 56712.4, 0.00966522/step Wall: 56712.4, 0.00966522/step, 14.6361 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44548500 1883.7401 10392.7656 6867.1760 88.6809 -81547.4792 568.4256 0.0000 0.0000 24278.2310 -37468.4599 308.5309 -61746.6910 -37282.2982 308.7435 -128.9250 -110.9936 349847.9755 -18.0227 -18.2666 PRESSURE: 44549000 -570.201 4.65753 177.681 4.65753 113.094 -40.9836 177.681 -40.9836 299.596 GPRESSURE: 44549000 -509.085 -15.5729 119.412 17.3146 130.472 -17.7303 14.9431 66.8646 284.536 PRESSAVG: 44549000 -12.595 31.5248 -31.6331 31.5248 41.3529 26.4718 -31.6331 26.4718 10.7829 GPRESSAVG: 44549000 -11.6858 30.7287 -31.5063 31.6039 40.9843 25.9635 -30.2655 25.9926 11.1211 TIMING: 44549000 CPU: 56717.3, 0.00965144/step Wall: 56717.3, 0.00965144/step, 14.6139 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44549000 1931.8109 10385.3197 6904.3145 96.4319 -81326.0787 472.0565 0.0000 0.0000 24496.7138 -37039.4313 311.3074 -61536.1451 -36859.7602 308.9976 -52.5040 -31.3590 350208.2690 13.1802 13.4732 PRESSURE: 44549500 246.345 237.033 588.557 237.033 -163.188 102.713 588.557 102.713 151.878 GPRESSURE: 44549500 145.931 108.969 587.577 220.754 21.7421 75.1653 566.054 87.3787 111.419 PRESSAVG: 44549500 -35.8068 -4.48942 15.3845 -4.48942 -32.8619 82.493 15.3845 82.493 10.8001 GPRESSAVG: 44549500 -35.7976 -4.51168 15.1827 -6.24882 -31.3707 83.9605 16.1205 80.2624 10.8702 TIMING: 44549500 CPU: 56722.1, 0.00964197/step Wall: 56722.1, 0.00964197/step, 14.5982 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44549500 1966.5111 10367.5225 6909.3223 85.2766 -81353.9513 612.4404 0.0000 0.0000 24445.4691 -36967.4094 310.6562 -61412.8785 -36789.3827 310.2824 78.3451 93.0307 350208.0230 -19.2895 -18.7660 LDB: ============= START OF LOAD BALANCING ============== 56726.2 LDB: ============== END OF LOAD BALANCING =============== 56726.2 LDB: =============== DONE WITH MIGRATION ================ 56726.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56726.6 LDB: Largest compute 132 load 0.043198 is 13.1% of average load 0.330479 LDB: Average compute 0.012508 is 3.8% of average load 0.330479 LDB: TIME 56726.6 LOAD: AVG 0.330479 MAX 0.352324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56726.6 LOAD: AVG 0.330479 MAX 0.352324 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56726.6 LOAD: AVG 0.330479 MAX 0.349476 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56726.6 LDB: =============== DONE WITH MIGRATION ================ 56726.6 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 -107.377 300.29 -67.9889 300.29 -91.7471 -49.3386 -67.9889 -49.3386 -175.798 GPRESSURE: 44550000 -33.4869 123.733 94.8991 413.012 -62.1253 -194.586 -202.797 -67.334 -232.25 PRESSAVG: 44550000 -24.0528 -6.34528 2.12584 -6.34528 95.7443 32.8239 2.12584 32.8239 0.226477 GPRESSAVG: 44550000 -23.7088 -7.03887 1.79368 -5.98592 94.379 33.8598 0.929971 33.7131 -0.201298 TIMING: 44550000 CPU: 56726.9, 0.00966929/step Wall: 56726.9, 0.00966929/step, 14.6382 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44550000 1906.5980 10401.1497 6916.4686 101.0708 -81488.8390 421.5576 0.0000 0.0000 24334.0065 -37407.9878 309.2397 -61741.9943 -37231.1703 310.5206 -124.9740 -109.2873 349627.3152 23.9727 23.4896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44550000 PRESSURE: 44550500 -286.887 -143.007 -34.3376 -143.007 -387.871 168.438 -34.3376 168.438 280.674 GPRESSURE: 44550500 -349.461 -152.901 60.6875 16.1276 -369.112 155.786 47.4601 106.705 323.072 PRESSAVG: 44550500 -17.1121 -38.1298 9.15964 -38.1298 63.3805 18.1757 9.15964 18.1757 -4.95323 GPRESSAVG: 44550500 -17.137 -37.0428 8.74731 -38.6034 65.1506 18.522 10.4018 18.2584 -4.59652 TIMING: 44550500 CPU: 56731.7, 0.00963034/step Wall: 56731.7, 0.00963034/step, 14.5779 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44550500 1908.0041 10494.6243 6913.7386 77.5129 -81377.5138 482.3731 0.0000 0.0000 24257.8749 -37243.3860 308.2722 -61501.2608 -37063.2320 309.2575 -131.3614 -131.8340 350902.5123 13.7717 14.4724 PRESSURE: 44551000 449.442 59.7375 311.156 59.7375 235.302 -127.377 311.156 -127.377 166.057 GPRESSURE: 44551000 465.167 -5.32862 377.793 23.5176 235.258 -50.4464 284.428 -88.4086 249.339 PRESSAVG: 44551000 -4.744 -10.8121 -22.8289 -10.8121 -12.8018 4.02441 -22.8289 4.02441 10.7477 GPRESSAVG: 44551000 -4.72222 -13.3665 -22.6833 -12.9145 -12.1176 3.79995 -22.8491 6.11621 10.4528 TIMING: 44551000 CPU: 56736.5, 0.0096122/step Wall: 56736.5, 0.0096122/step, 14.5491 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44551000 1909.0109 10422.9376 6905.8288 97.7877 -81775.6591 777.0226 0.0000 0.0000 24380.2075 -37282.8640 309.8268 -61663.0715 -37108.9055 308.9988 283.6003 316.5879 350350.4633 -2.2660 -2.1290 LDB: ============= START OF LOAD BALANCING ============== 56741.6 LDB: ============== END OF LOAD BALANCING =============== 56741.6 LDB: =============== DONE WITH MIGRATION ================ 56741.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56742 LDB: Largest compute 2503 load 0.042105 is 12.7% of average load 0.331339 LDB: Average compute 0.012489 is 3.8% of average load 0.331339 LDB: TIME 56742 LOAD: AVG 0.331339 MAX 0.360169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56742 LOAD: AVG 0.331339 MAX 0.360169 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56742 LOAD: AVG 0.331339 MAX 0.350955 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56742 LDB: =============== DONE WITH MIGRATION ================ 56742 Info: useSync: 1 useProxySync: 0 PRESSURE: 44551500 15.2582 -370.806 17.6148 -370.806 -255.363 -243.104 17.6148 -243.104 10.0483 GPRESSURE: 44551500 -132.507 -276.509 -31.0001 -376.624 -151.996 -114.085 6.37129 -174.516 144.238 PRESSAVG: 44551500 4.15977 -29.7036 46.6061 -29.7036 -33.8921 -16.543 46.6061 -16.543 13.8227 GPRESSAVG: 44551500 4.71896 -29.24 46.716 -28.5683 -33.3772 -16.3898 44.7023 -18.5986 16.5195 TIMING: 44551500 CPU: 56741.4, 0.00971816/step Wall: 56741.4, 0.00971816/step, 14.7082 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44551500 1890.7825 10420.9902 6896.9762 82.7088 -81250.3409 601.5991 0.0000 0.0000 24327.2927 -37029.9914 309.1544 -61357.2841 -36854.2056 309.6533 -76.6854 -46.7552 350593.3344 -5.3032 -4.0463 PRESSURE: 44552000 -722.29 -154.693 149.037 -154.693 -517.111 499.436 149.037 499.436 -574.938 GPRESSURE: 44552000 -714.17 -152.827 364.187 -121.906 -483.503 424.916 -139.049 353.021 -469.737 PRESSAVG: 44552000 -53.4943 27.533 -6.15212 27.533 39.8328 51.0258 -6.15212 51.0258 -23.974 GPRESSAVG: 44552000 -52.9373 26.2824 -6.35131 27.55 40.8429 51.2203 -3.27325 49.9155 -21.9976 TIMING: 44552000 CPU: 56746.2, 0.00962565/step Wall: 56746.2, 0.00962565/step, 14.5668 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44552000 1933.5323 10431.5940 6831.6963 96.6669 -81381.8330 541.0924 0.0000 0.0000 24351.4978 -37195.7532 309.4620 -61547.2511 -37016.0054 309.8090 -604.7800 -555.8035 350163.8569 -12.5452 -11.3640 PRESSURE: 44552500 -125.302 372.073 -0.867316 372.073 -436.536 354.275 -0.867316 354.275 277.713 GPRESSURE: 44552500 -256.108 300.645 -16.5405 484.088 -325.67 469.287 -55.3326 5.98842 306.647 PRESSAVG: 44552500 -8.26711 -28.8808 -44.2893 -28.8808 11.4448 64.3141 -44.2893 64.3141 21.0457 GPRESSAVG: 44552500 -8.73679 -29.1843 -45.1094 -27.2138 11.6639 64.6467 -44.6192 65.0366 21.8837 TIMING: 44552500 CPU: 56751, 0.00963258/step Wall: 56751, 0.00963258/step, 14.576 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44552500 1894.9711 10488.1048 6914.8181 102.3517 -81429.8802 602.9829 0.0000 0.0000 24533.2028 -36893.4488 311.7711 -61426.6516 -36719.2402 310.5719 -94.7084 -91.7102 349703.0480 8.0745 8.2703 LDB: ============= START OF LOAD BALANCING ============== 56757.1 LDB: ============== END OF LOAD BALANCING =============== 56757.1 LDB: =============== DONE WITH MIGRATION ================ 56757.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56757.5 LDB: Largest compute 2504 load 0.041563 is 12.5% of average load 0.331290 LDB: Average compute 0.012520 is 3.8% of average load 0.331290 LDB: TIME 56757.5 LOAD: AVG 0.33129 MAX 0.361853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56757.5 LOAD: AVG 0.33129 MAX 0.361853 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56757.5 LOAD: AVG 0.33129 MAX 0.3504 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56757.5 LDB: =============== DONE WITH MIGRATION ================ 56757.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44553000 115.137 -84.0448 -57.0415 -84.0448 -358.555 34.7667 -57.0415 34.7667 171.867 GPRESSURE: 44553000 106.582 -151.869 27.1062 -105.516 -386.418 -50.0062 70.7225 207.584 265.313 PRESSAVG: 44553000 35.7771 0.0139276 28.5666 0.0139276 -16.2337 0.114918 28.5666 0.114918 2.24484 GPRESSAVG: 44553000 33.7329 -0.256329 28.5566 -0.130145 -18.396 0.886944 28.7286 0.786862 3.94311 TIMING: 44553000 CPU: 56755.9, 0.00975449/step Wall: 56755.9, 0.00975449/step, 14.7591 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44553000 1851.4581 10383.5563 6872.6342 103.9416 -81223.3067 430.6266 0.0000 0.0000 24288.6726 -37292.4174 308.6636 -61581.0900 -37105.6754 310.6871 -23.8504 -4.8411 349329.7269 7.2627 6.4267 PRESSURE: 44553500 -245.21 -549.268 52.0512 -549.268 138.125 -120.258 52.0512 -120.258 -248.114 GPRESSURE: 44553500 -253.586 -506.232 -19.2488 -423.047 147.669 14.8944 58.4488 -179.786 -200.446 PRESSAVG: 44553500 -16.522 -18.4372 4.33827 -18.4372 23.5993 -27.324 4.33827 -27.324 12.0848 GPRESSAVG: 44553500 -15.9194 -18.3016 1.83503 -20.2276 24.3165 -26.8633 5.34055 -26.7796 10.9679 TIMING: 44553500 CPU: 56760.7, 0.00965178/step Wall: 56760.7, 0.00965179/step, 14.6023 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44553500 1933.2248 10445.8022 6930.8210 104.8185 -81428.8713 727.4627 0.0000 0.0000 24210.6142 -37076.1278 307.6716 -61286.7420 -36893.1459 309.7076 -118.3993 -102.1210 351453.8754 6.3874 6.4550 PRESSURE: 44554000 -365.377 -117.816 -178.74 -117.816 320.721 -41.6702 -178.74 -41.6702 -69.808 GPRESSURE: 44554000 -311.98 -380.757 -189.704 -52.0176 265.119 44.0039 87.4988 -174.416 67.8392 PRESSAVG: 44554000 -80.5332 -10.9532 -38.3043 -10.9532 28.2958 56.9766 -38.3043 56.9766 5.18477 GPRESSAVG: 44554000 -81.9726 -10.9221 -38.0307 -11.1671 28.336 56.6358 -39.2924 58.221 6.84142 TIMING: 44554000 CPU: 56765.5, 0.00957921/step Wall: 56765.5, 0.00957921/step, 14.4912 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44554000 1897.0395 10332.6824 6911.3543 97.2013 -81230.8143 483.1630 0.0000 0.0000 24348.2486 -37161.1254 309.4207 -61509.3740 -36984.5597 309.4243 -38.1544 6.9928 350737.4909 -15.6842 -15.5984 PRESSURE: 44554500 -32.4399 202.438 -348.579 202.438 136.969 -121.948 -348.579 -121.948 663.74 GPRESSURE: 44554500 48.7496 66.0194 -122.075 315.053 133.269 -115.812 -299.682 -77.0634 675.254 PRESSAVG: 44554500 -25.3552 3.706 -13.4684 3.706 -3.24309 -31.932 -13.4684 -31.932 19.5032 GPRESSAVG: 44554500 -24.8339 3.75614 -12.904 3.30915 -2.38973 -31.1532 -14.8834 -34.1408 17.2526 TIMING: 44554500 CPU: 56770.4, 0.00964384/step Wall: 56770.4, 0.00964384/step, 14.5877 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44554500 1914.9573 10289.6512 6910.6502 96.7914 -81033.3722 618.1102 0.0000 0.0000 24417.9420 -36785.2700 310.3064 -61203.2119 -36609.8906 310.6050 256.0898 285.7577 350287.7891 -3.0317 -3.3237 LDB: ============= START OF LOAD BALANCING ============== 56772.5 LDB: ============== END OF LOAD BALANCING =============== 56772.5 LDB: =============== DONE WITH MIGRATION ================ 56772.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56772.9 LDB: Largest compute 2515 load 0.048296 is 14.6% of average load 0.330255 LDB: Average compute 0.012453 is 3.8% of average load 0.330255 LDB: TIME 56772.9 LOAD: AVG 0.330255 MAX 0.354879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56772.9 LOAD: AVG 0.330255 MAX 0.354879 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56772.9 LOAD: AVG 0.330255 MAX 0.349415 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56772.9 LDB: =============== DONE WITH MIGRATION ================ 56772.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44555000 -326.184 -256.924 119.592 -256.924 -190.631 -1.19814 119.592 -1.19814 -47.6973 GPRESSURE: 44555000 -259.368 -406.324 135.874 -81.9308 -139.451 -1.40043 80.2928 -260.624 -116.091 PRESSAVG: 44555000 6.19212 -62.8882 -46.8349 -62.8882 72.3061 -43.9364 -46.8349 -43.9364 40.7559 GPRESSAVG: 44555000 6.7681 -62.1542 -47.9714 -63.7769 73.335 -45.1695 -45.639 -45.0762 41.3943 TIMING: 44555000 CPU: 56775.2, 0.00970878/step Wall: 56775.2, 0.00970879/step, 14.6845 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44555000 1917.1704 10295.9503 6935.8399 91.7036 -81424.2459 573.1550 0.0000 0.0000 24624.0773 -36986.3493 312.9260 -61610.4266 -36803.6034 311.1332 -188.1709 -171.6365 350160.8850 39.7514 40.4992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44555000 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: 44555500 19.7721 437.802 -206.468 437.802 -235.942 25.4686 -206.468 25.4686 556.26 GPRESSURE: 44555500 129.419 403.917 -77.7912 546.723 -219.889 -43.6013 -290.6 13.278 515.524 PRESSAVG: 44555500 -77.3144 10.7069 -26.6651 10.7069 8.29883 -34.3531 -26.6651 -34.3531 12.441 GPRESSAVG: 44555500 -77.1222 9.94265 -27.5798 12.4609 9.19332 -33.8671 -29.4968 -35.6437 12.3196 TIMING: 44555500 CPU: 56780.1, 0.00970069/step Wall: 56780.1, 0.00970069/step, 14.6709 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44555500 1888.3816 10546.2188 6922.3055 85.6540 -81295.8241 524.6561 0.0000 0.0000 24342.5549 -36986.0533 309.3484 -61328.6082 -36802.1493 310.7313 113.3633 141.6846 350647.0868 -18.8582 -18.5364 PRESSURE: 44556000 -30.3777 119.717 39.788 119.717 110.426 338.686 39.788 338.686 -159.902 GPRESSURE: 44556000 -83.3931 21.8704 35.975 257.282 90.3111 402.734 28.5988 244.405 -69.0624 PRESSAVG: 44556000 -10.369 -36.0592 -25.1901 -36.0592 -0.715503 -40.2368 -25.1901 -40.2368 -9.92783 GPRESSAVG: 44556000 -9.92038 -34.0168 -24.6434 -35.1179 -1.49931 -41.371 -26.2881 -39.8905 -7.63309 TIMING: 44556000 CPU: 56784.9, 0.00967966/step Wall: 56784.9, 0.00967966/step, 14.6378 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44556000 1953.4110 10301.9615 6867.3266 104.8471 -81426.3648 713.5696 0.0000 0.0000 24341.4872 -37143.7618 309.3348 -61485.2490 -36967.3838 309.8028 -26.6177 -20.7148 351650.3964 -7.0041 -6.3509 LDB: ============= START OF LOAD BALANCING ============== 56788 LDB: ============== END OF LOAD BALANCING =============== 56788 LDB: =============== DONE WITH MIGRATION ================ 56788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56788.4 LDB: Largest compute 2527 load 0.042103 is 12.8% of average load 0.328834 LDB: Average compute 0.012462 is 3.8% of average load 0.328834 LDB: TIME 56788.4 LOAD: AVG 0.328834 MAX 0.352559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56788.4 LOAD: AVG 0.328834 MAX 0.352559 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56788.4 LOAD: AVG 0.328834 MAX 0.34669 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56788.4 LDB: =============== DONE WITH MIGRATION ================ 56788.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44556500 817.681 -255.333 -11.6492 -255.333 180.972 -157.549 -11.6492 -157.549 293.454 GPRESSURE: 44556500 829.009 -176.412 75.5666 -83.323 240.691 -77.92 28.8509 -129.452 277.052 PRESSAVG: 44556500 1.31225 -61.5756 32.1038 -61.5756 41.9096 16.4926 32.1038 16.4926 35.7769 GPRESSAVG: 44556500 1.83464 -61.8766 31.0754 -62.1666 42.5009 16.7291 32.0475 15.966 35.5726 TIMING: 44556500 CPU: 56789.7, 0.00960701/step Wall: 56789.7, 0.00960701/step, 14.5266 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44556500 1854.0708 10377.5876 6932.8797 89.0057 -81514.4555 835.9714 0.0000 0.0000 24376.0796 -37048.8607 309.7744 -61424.9403 -36869.6994 310.4124 430.7025 448.9173 349883.2158 26.3329 26.6360 PRESSURE: 44557000 -323.708 281.502 82.4493 281.502 96.0155 273.616 82.4493 273.616 172.327 GPRESSURE: 44557000 -161.137 302.927 105.323 310.713 -54.6875 290.879 255.925 186.193 244.763 PRESSAVG: 44557000 6.77572 -34.4302 -12.5397 -34.4302 -69.6624 15.0582 -12.5397 15.0582 9.28063 GPRESSAVG: 44557000 5.5477 -33.6785 -12.5501 -35.3434 -69.4959 14.76 -11.9815 14.648 8.20518 TIMING: 44557000 CPU: 56794.6, 0.00972182/step Wall: 56794.6, 0.00972183/step, 14.6989 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44557000 1848.5223 10320.8183 6883.5183 88.9027 -81347.2357 647.4805 0.0000 0.0000 24585.7209 -36972.2726 312.4385 -61557.9936 -36790.1196 309.9926 -18.4552 9.6461 350273.0810 -17.8687 -18.5810 PRESSURE: 44557500 416.204 138.172 -120.975 138.172 57.7646 -298.922 -120.975 -298.922 -44.5975 GPRESSURE: 44557500 421.445 298.344 -81.2128 -12.1111 68.2797 -350.217 -112.53 -426.519 -118.61 PRESSAVG: 44557500 46.798 -65.5499 -4.35264 -65.5499 -23.0543 9.20615 -4.35264 9.20615 -25.0797 GPRESSAVG: 44557500 48.2405 -65.7535 -4.36877 -64.5156 -23.2048 7.66026 -5.31001 9.20362 -25.8167 TIMING: 44557500 CPU: 56799.4, 0.00968786/step Wall: 56799.4, 0.00968786/step, 14.6462 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44557500 1899.7681 10446.7190 6872.3878 93.6507 -81248.7211 590.3993 0.0000 0.0000 24433.8940 -36911.9023 310.5091 -61345.7963 -36740.7928 310.8935 143.1237 123.7048 350084.7175 -0.4453 -0.2603 LDB: ============= START OF LOAD BALANCING ============== 56803.5 LDB: ============== END OF LOAD BALANCING =============== 56803.5 LDB: =============== DONE WITH MIGRATION ================ 56803.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56803.9 LDB: Largest compute 2522 load 0.042144 is 12.8% of average load 0.329819 LDB: Average compute 0.012451 is 3.8% of average load 0.329819 LDB: TIME 56803.9 LOAD: AVG 0.329819 MAX 0.357143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56803.9 LOAD: AVG 0.329819 MAX 0.357143 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56803.9 LOAD: AVG 0.329819 MAX 0.348986 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56803.9 LDB: =============== DONE WITH MIGRATION ================ 56803.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44558000 -626.016 72.048 -160.788 72.048 -133.379 92.459 -160.788 92.459 -438.037 GPRESSURE: 44558000 -557.78 45.0137 -294.309 -93.6399 -132.1 147.26 52.6945 10.3372 -466.255 PRESSAVG: 44558000 -5.8054 -72.667 16.9483 -72.667 -12.5458 20.0102 16.9483 20.0102 21.1422 GPRESSAVG: 44558000 -7.31283 -72.5118 16.5384 -72.2172 -12.3915 20.1073 18.6173 21.1971 21.2133 TIMING: 44558000 CPU: 56804.3, 0.00977272/step Wall: 56804.3, 0.00977272/step, 14.7731 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44558000 1981.9955 10457.4567 6890.7978 98.4212 -81098.4023 458.5347 0.0000 0.0000 24598.6037 -36612.5927 312.6023 -61211.1964 -36433.9755 311.0936 -399.1439 -385.3783 351498.2116 0.9303 0.5030 PRESSURE: 44558500 425.415 265.809 129.537 265.809 535.892 85.6252 129.537 85.6252 193.044 GPRESSURE: 44558500 358.21 253.941 159.71 276.493 640.381 154.417 199.168 8.95557 198.274 PRESSAVG: 44558500 48.1569 8.66643 -26.0028 8.66643 -27.3121 67.4172 -26.0028 67.4172 -7.18197 GPRESSAVG: 44558500 49.1678 6.826 -26.563 8.08041 -30.0911 67.8923 -24.0744 70.9816 -6.84095 TIMING: 44558500 CPU: 56809.1, 0.00962053/step Wall: 56809.1, 0.00962053/step, 14.5417 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44558500 1869.7027 10523.0719 6838.9970 85.2159 -81268.2391 562.1039 0.0000 0.0000 24411.5576 -36977.5900 310.2253 -61389.1477 -36795.4076 311.0132 384.7837 398.9549 349416.0266 4.5543 4.0786 PRESSURE: 44559000 -291.486 -167.312 6.2645 -167.312 -75.3065 150.783 6.2645 150.783 -711.583 GPRESSURE: 44559000 -372.683 -64.6336 124.382 -175.187 101.841 154.801 -71.5257 43.3013 -743.295 PRESSAVG: 44559000 16.1589 -20.6597 -7.24795 -20.6597 -19.018 5.53179 -7.24795 5.53179 -19.6095 GPRESSAVG: 44559000 15.7367 -20.1493 -5.20785 -23.0485 -18.3814 5.61387 -8.04549 2.77738 -19.5772 TIMING: 44559000 CPU: 56814, 0.00970529/step Wall: 56814, 0.00970529/step, 14.6685 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44559000 1880.6864 10419.1475 6916.7470 91.5777 -81257.6911 433.7436 0.0000 0.0000 24555.7164 -36960.0725 312.0572 -61515.7888 -36789.3709 310.6770 -359.4585 -338.0454 350842.1222 -7.4895 -7.4073 LDB: ============= START OF LOAD BALANCING ============== 56819 LDB: ============== END OF LOAD BALANCING =============== 56819 LDB: =============== DONE WITH MIGRATION ================ 56819 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56819.4 LDB: Largest compute 2523 load 0.043079 is 13.1% of average load 0.328495 LDB: Average compute 0.012422 is 3.8% of average load 0.328495 LDB: TIME 56819.4 LOAD: AVG 0.328495 MAX 0.353297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56819.4 LOAD: AVG 0.328495 MAX 0.353297 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56819.4 LOAD: AVG 0.328495 MAX 0.347794 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56819.4 LDB: =============== DONE WITH MIGRATION ================ 56819.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44559500 -86.208 160.73 254.628 160.73 663.859 -200.023 254.628 -200.023 436.764 GPRESSURE: 44559500 -63.5359 173.984 115.79 102.377 654 -207.37 286.001 -219.553 499.21 PRESSAVG: 44559500 -67.8054 56.9236 34.0915 56.9236 64.84 21.3889 34.0915 21.3889 -27.1179 GPRESSAVG: 44559500 -67.2528 56.6121 33.2247 58.2929 65.1616 20.0274 35.8272 23.6367 -27.0369 TIMING: 44559500 CPU: 56818.8, 0.00970125/step Wall: 56818.8, 0.00970125/step, 14.661 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44559500 1901.0575 10457.8203 6829.8003 89.8931 -81471.7610 794.4650 0.0000 0.0000 24226.4382 -37172.2865 307.8727 -61398.7247 -37007.9787 309.5220 338.1385 363.2246 350122.1415 -10.0278 -9.7094 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 348.735 -291.244 -43.3793 -291.244 -38.1108 206.593 -43.3793 206.593 315.75 GPRESSURE: 44560000 460.709 -241.779 -238.24 -284.377 -31.3214 140.724 14.6878 169.73 208.247 PRESSAVG: 44560000 -1.42751 -8.84633 -2.62614 -8.84633 -5.74295 18.2575 -2.62614 18.2575 -28.532 GPRESSAVG: 44560000 -3.76491 -6.73535 -0.943653 -8.43478 -4.91437 19.7964 -2.58489 17.8534 -27.525 TIMING: 44560000 CPU: 56823.7, 0.00976187/step Wall: 56823.7, 0.00976187/step, 14.7513 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44560000 1854.6979 10406.7196 6843.6907 97.3445 -81259.1696 588.6276 0.0000 0.0000 24514.4256 -36953.6638 311.5325 -61468.0894 -36784.0083 309.5419 208.7914 212.5450 350310.6798 -11.9008 -12.0681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44560000 PRESSURE: 44560500 211.137 -66.1575 -364.339 -66.1575 -64.4883 -16.4745 -364.339 -16.4745 -319.52 GPRESSURE: 44560500 82.2262 -268.985 -300.908 -121.422 61.5648 8.60715 -216.589 -22.5317 -327.989 PRESSAVG: 44560500 -47.1808 -29.8647 81.5012 -29.8647 23.5257 1.51407 81.5012 1.51407 -12.621 GPRESSAVG: 44560500 -46.4566 -29.6159 80.3555 -30.1691 22.9788 1.35463 82.2023 0.671981 -12.6637 TIMING: 44560500 CPU: 56828.5, 0.00971837/step Wall: 56828.5, 0.00971837/step, 14.6842 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44560500 1911.4307 10452.3897 6910.9918 89.9408 -81210.9459 682.3258 0.0000 0.0000 24458.0853 -36705.7818 310.8165 -61163.8671 -36529.9973 311.4028 -57.6239 -61.3992 350821.1773 -12.0920 -12.0472 LDB: ============= START OF LOAD BALANCING ============== 56834.6 LDB: ============== END OF LOAD BALANCING =============== 56834.6 LDB: =============== DONE WITH MIGRATION ================ 56834.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56835 LDB: Largest compute 2547 load 0.043290 is 13.1% of average load 0.329274 LDB: Average compute 0.012453 is 3.8% of average load 0.329274 LDB: TIME 56835 LOAD: AVG 0.329274 MAX 0.359975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56835 LOAD: AVG 0.329274 MAX 0.359975 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56835 LOAD: AVG 0.329274 MAX 0.348183 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56835 LDB: =============== DONE WITH MIGRATION ================ 56835 Info: useSync: 1 useProxySync: 0 PRESSURE: 44561000 -262.78 -591.038 30.6353 -591.038 -184.936 -447.89 30.6353 -447.89 -394.151 GPRESSURE: 44561000 -147.851 -505.481 116.798 -512.869 -321.257 -296.339 -168.298 -565.909 -320.525 PRESSAVG: 44561000 5.7551 -36.5233 -34.0319 -36.5233 -6.16985 -24.7161 -34.0319 -24.7161 12.2431 GPRESSAVG: 44561000 6.04395 -37.6944 -34.9017 -32.8384 -5.93761 -23.1923 -33.4863 -23.1771 13.8235 TIMING: 44561000 CPU: 56833.4, 0.00975222/step Wall: 56833.4, 0.00975222/step, 14.734 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44561000 1931.3094 10542.6601 6911.1084 91.7220 -81288.3775 576.6236 0.0000 0.0000 24677.6975 -36557.2565 313.6074 -61234.9540 -36378.5205 312.0215 -280.6222 -263.2107 350259.5863 3.9428 4.6433 PRESSURE: 44561500 653.428 167.384 147.626 167.384 45.9153 302.22 147.626 302.22 432.222 GPRESSURE: 44561500 664.611 82.0685 213.697 107.372 73.2831 237.136 -17.2453 175.838 450.431 PRESSAVG: 44561500 76.3596 -31.4604 29.9631 -31.4604 -39.744 -30.5192 29.9631 -30.5192 12.0632 GPRESSAVG: 44561500 76.4082 -31.2563 30.3274 -31.6092 -39.0987 -30.315 31.2384 -30.341 10.893 TIMING: 44561500 CPU: 56838.3, 0.00970931/step Wall: 56838.3, 0.00970931/step, 14.6678 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44561500 1953.7484 10338.5888 6867.8490 105.8345 -81497.2423 872.6581 0.0000 0.0000 24488.3481 -36870.2154 311.2011 -61358.5635 -36698.4511 311.1202 377.1883 396.1082 348658.1362 16.2263 16.0675 PRESSURE: 44562000 -379.021 -124.656 -4.96853 -124.656 -769.973 -49.1693 -4.96853 -49.1693 -161.791 GPRESSURE: 44562000 -339.512 -340.017 -61.4607 -251.245 -757.564 -184.771 -55.2385 -69.7175 -178.853 PRESSAVG: 44562000 34.0695 -7.19615 -10.4594 -7.19615 -19.3992 4.42529 -10.4594 4.42529 3.71228 GPRESSAVG: 44562000 32.4262 -5.68079 -9.43321 -6.46269 -18.7247 4.92252 -10.914 3.84007 4.21279 TIMING: 44562000 CPU: 56843.1, 0.00972657/step Wall: 56843.1, 0.00972657/step, 14.6925 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44562000 1956.4451 10500.2690 6918.5276 95.9620 -81532.8200 689.6532 0.0000 0.0000 24359.9831 -37011.9801 309.5698 -61371.9632 -36833.6005 310.3043 -436.9284 -425.3096 350476.6574 6.1275 5.9714 PRESSURE: 44562500 -401.242 68.453 57.515 68.453 -88.8742 -142.356 57.515 -142.356 385.142 GPRESSURE: 44562500 -371.472 42.3113 47.6374 21.188 -25.4933 -14.5045 -20.589 -38.8594 409.692 PRESSAVG: 44562500 -22.0568 -70.9784 -20.8925 -70.9784 -12.2567 58.0083 -20.8925 58.0083 6.88409 GPRESSAVG: 44562500 -22.3465 -69.3356 -20.3895 -71.5847 -11.7325 54.0886 -19.1911 57.053 5.27115 TIMING: 44562500 CPU: 56848, 0.00969778/step Wall: 56848, 0.00969778/step, 14.6477 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44562500 1890.9531 10474.7099 6866.2425 95.8044 -81843.4082 870.3864 0.0000 0.0000 24398.9380 -37246.3739 310.0649 -61645.3119 -37072.3796 310.0272 -34.9916 4.2421 350328.7162 -9.1432 -9.6026 LDB: ============= START OF LOAD BALANCING ============== 56850.2 LDB: ============== END OF LOAD BALANCING =============== 56850.2 LDB: =============== DONE WITH MIGRATION ================ 56850.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56850.6 LDB: Largest compute 2528 load 0.042487 is 12.9% of average load 0.330173 LDB: Average compute 0.012488 is 3.8% of average load 0.330173 LDB: TIME 56850.6 LOAD: AVG 0.330173 MAX 0.357277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56850.6 LOAD: AVG 0.330173 MAX 0.357277 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56850.6 LOAD: AVG 0.330173 MAX 0.349725 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56850.6 LDB: =============== DONE WITH MIGRATION ================ 56850.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44563000 8.58804 169.661 137.253 169.661 118.441 -5.44917 137.253 -5.44917 411.018 GPRESSURE: 44563000 -28.8275 111.447 -3.72093 50.9069 195.767 204.481 89.4918 -178.43 390.796 PRESSAVG: 44563000 2.31072 -26.7453 -83.4053 -26.7453 -18.4055 27.917 -83.4053 27.917 -3.11973 GPRESSAVG: 44563000 1.81339 -25.8509 -85.1486 -25.1795 -18.5363 27.0867 -83.9637 27.6844 -2.14782 TIMING: 44563000 CPU: 56852.8, 0.00967852/step Wall: 56852.8, 0.00967852/step, 14.6173 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44563000 1914.2038 10449.2877 6919.2669 99.8336 -81579.7654 734.4454 0.0000 0.0000 24580.7419 -36881.9861 312.3753 -61462.7280 -36702.8993 310.6276 179.3488 185.9119 350150.5248 -6.4048 -6.2902 PRESSURE: 44563500 -109.409 -180.142 -298.042 -180.142 -53.6858 153.941 -298.042 153.941 -118.621 GPRESSURE: 44563500 -21.7581 54.7181 -48.6321 -242.282 -115.426 97.4395 -370.732 216.232 -129.147 PRESSAVG: 44563500 34.9711 -19.5365 -51.3898 -19.5365 -10.0363 15.3709 -51.3898 15.3709 3.0891 GPRESSAVG: 44563500 34.0365 -17.4635 -50.0463 -18.1867 -9.70565 15.1008 -50.418 18.1601 2.85382 TIMING: 44563500 CPU: 56857.7, 0.00969774/step Wall: 56857.7, 0.00969774/step, 14.6449 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44563500 1903.5448 10415.6893 6913.3303 97.8413 -81462.8903 674.1603 0.0000 0.0000 24424.0210 -37034.3035 310.3836 -61458.3244 -36853.6812 312.1058 -93.9054 -88.7770 350939.4615 9.3413 9.0616 PRESSURE: 44564000 -536.812 153.77 -65.9242 153.77 -287.917 -346.409 -65.9242 -346.409 -210.655 GPRESSURE: 44564000 -338.204 103.764 -104.26 148.357 -168.818 -228.184 -18.0203 -452.502 -450.086 PRESSAVG: 44564000 -100.126 -27.977 -4.18997 -27.977 47.2231 5.65931 -4.18997 5.65931 14.1939 GPRESSAVG: 44564000 -97.6106 -30.9024 -2.0276 -26.4195 45.6989 5.0536 -3.88667 5.50794 15.4678 TIMING: 44564000 CPU: 56862.5, 0.00965879/step Wall: 56862.5, 0.00965879/step, 14.5848 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44564000 1848.7983 10492.1804 6805.3052 102.6121 -81146.6248 471.5956 0.0000 0.0000 24385.5101 -37040.6232 309.8942 -61426.1332 -36867.4532 310.3325 -345.1281 -319.0361 350341.8613 -12.9031 -12.1480 LDB: ============= START OF LOAD BALANCING ============== 56865.7 LDB: ============== END OF LOAD BALANCING =============== 56865.7 LDB: =============== DONE WITH MIGRATION ================ 56865.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56866 LDB: Largest compute 2503 load 0.041761 is 12.6% of average load 0.330458 LDB: Average compute 0.012450 is 3.8% of average load 0.330458 LDB: TIME 56866.1 LOAD: AVG 0.330458 MAX 0.356256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56866.1 LOAD: AVG 0.330458 MAX 0.356256 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56866.1 LOAD: AVG 0.330458 MAX 0.349806 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56866.1 LDB: =============== DONE WITH MIGRATION ================ 56866.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44564500 310.452 -49.9683 234.329 -49.9683 496.34 202.103 234.329 202.103 385.125 GPRESSURE: 44564500 432.655 -129.785 201.171 199.211 405.319 56.7476 175.369 129.684 443.957 PRESSAVG: 44564500 -28.9714 -19.0629 10.4886 -19.0629 -26.0318 0.0411821 10.4886 0.0411821 13.6288 GPRESSAVG: 44564500 -28.9637 -18.9745 10.7212 -20.087 -26.6108 -0.255194 11.4473 2.30091 14.2079 TIMING: 44564500 CPU: 56867.3, 0.00965948/step Wall: 56867.3, 0.00965948/step, 14.5845 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44564500 1887.8897 10418.9341 6860.0861 101.3656 -81097.7572 559.7848 0.0000 0.0000 24454.0526 -36815.6443 310.7653 -61269.6969 -36627.8499 310.1902 397.3058 427.3104 349584.7373 -13.7915 -13.7889 WRITING COORDINATES TO DCD FILE AT STEP 44565000 WRITING COORDINATES TO RESTART FILE AT STEP 44565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44565000 -27.9726 -245.977 146.154 -245.977 -126.059 -104.709 146.154 -104.709 -351.122 GPRESSURE: 44565000 51.2671 -294.933 25.8628 -120.75 -120.82 -43.6488 87.398 18.0705 -386.351 PRESSAVG: 44565000 -28.4968 -0.683248 53.6649 -0.683248 103.693 0.120128 53.6649 0.120128 -16.8298 GPRESSAVG: 44565000 -26.8055 -2.40603 55.0947 -0.412046 104.812 -0.850812 52.7172 0.186786 -16.3308 TIMING: 44565000 CPU: 56872.2, 0.0096878/step Wall: 56872.2, 0.0096878/step, 14.6259 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44565000 1904.9578 10513.3517 6860.1531 76.6413 -81218.4059 618.9518 0.0000 0.0000 24441.1947 -36803.1554 310.6019 -61244.3501 -36628.5822 311.0867 -168.3848 -151.9678 350556.9047 19.4556 20.5585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44565000 WRITING VELOCITIES TO RESTART FILE AT STEP 44565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44565500 -9.8889 245.321 31.3208 245.321 -155.928 272.148 31.3208 272.148 -822.589 GPRESSURE: 44565500 -68.8574 204.415 61.0402 185.068 -175.601 200.613 -67.538 203.564 -655.243 PRESSAVG: 44565500 -25.0037 -52.6898 21.4795 -52.6898 52.3105 32.5288 21.4795 32.5288 2.7157 GPRESSAVG: 44565500 -23.4754 -51.5564 20.2104 -53.5951 50.9665 33.1528 19.1765 31.7312 2.84036 TIMING: 44565500 CPU: 56877, 0.00971984/step Wall: 56877, 0.00971984/step, 14.6729 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44565500 1962.4107 10543.2946 6871.8166 101.3281 -81548.8717 713.3883 0.0000 0.0000 24356.6361 -36999.9973 309.5273 -61356.6334 -36845.1556 310.6247 -329.4686 -299.9005 351561.8269 10.0075 10.1105 LDB: ============= START OF LOAD BALANCING ============== 56881.2 LDB: ============== END OF LOAD BALANCING =============== 56881.2 LDB: =============== DONE WITH MIGRATION ================ 56881.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56881.5 LDB: Largest compute 2629 load 0.043287 is 13.1% of average load 0.329380 LDB: Average compute 0.012461 is 3.8% of average load 0.329380 LDB: TIME 56881.5 LOAD: AVG 0.32938 MAX 0.363149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56881.5 LOAD: AVG 0.32938 MAX 0.363149 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56881.6 LOAD: AVG 0.32938 MAX 0.348808 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56881.6 LDB: =============== DONE WITH MIGRATION ================ 56881.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44566000 648.284 89.7185 64.6433 89.7185 471.042 1.89038 64.6433 1.89038 22.6769 GPRESSURE: 44566000 518.787 8.11808 91.2906 26.6983 601.951 128.565 -56.1906 -32.4881 97.9826 PRESSAVG: 44566000 11.4429 13.3328 26.9497 13.3328 7.99332 34.9062 26.9497 34.9062 21.3959 GPRESSAVG: 44566000 10.726 13.8007 25.5928 15.7982 9.63692 36.784 26.2803 36.4114 21.7031 TIMING: 44566000 CPU: 56881.9, 0.00974658/step Wall: 56881.9, 0.00974659/step, 14.7119 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44566000 1898.6073 10436.8200 6933.5963 98.0371 -81543.6692 685.4565 0.0000 0.0000 24324.6818 -37166.4703 309.1212 -61491.1521 -36987.9773 309.5313 380.6675 406.2400 349690.0133 13.6107 14.0220 PRESSURE: 44566500 -73.9073 224.828 10.3646 224.828 39.8892 -7.04369 10.3646 -7.04369 1005.72 GPRESSURE: 44566500 6.21677 326.111 199.359 209.418 52.2685 -194.09 102.97 -92.0175 921.947 PRESSAVG: 44566500 -42.142 -17.8539 -23.6828 -17.8539 34.327 24.2543 -23.6828 24.2543 -9.48596 GPRESSAVG: 44566500 -41.0536 -17.7657 -22.8485 -17.7802 32.6706 23.0667 -24.2291 25.9969 -10.0571 TIMING: 44566500 CPU: 56886.8, 0.00981132/step Wall: 56886.8, 0.00981132/step, 14.8083 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44566500 1897.7984 10380.7375 6827.9471 89.8756 -81338.0329 649.1958 0.0000 0.0000 24302.8587 -37189.6198 308.8439 -61492.4786 -37008.5333 309.0988 323.9000 326.8107 350879.2271 -5.7670 -6.1467 PRESSURE: 44567000 -81.4936 -447.266 37.3169 -447.266 455.839 78.5553 37.3169 78.5553 231.793 GPRESSURE: 44567000 91.3697 -401.257 94.4129 -314.949 301.449 142.579 37.4493 185.602 238.294 PRESSAVG: 44567000 -15.0125 -57.406 11.8175 -57.406 -12.8652 -16.8084 11.8175 -16.8084 10.0625 GPRESSAVG: 44567000 -15.0394 -56.1365 9.97474 -57.9055 -11.595 -14.6814 11.2508 -18.8296 9.71423 TIMING: 44567000 CPU: 56891.7, 0.00976442/step Wall: 56891.7, 0.00976441/step, 14.7361 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44567000 1851.6937 10332.4435 6956.5206 93.8187 -81665.7010 741.2592 0.0000 0.0000 24292.1652 -37397.8000 308.7080 -61689.9652 -37231.1444 308.4191 202.0463 210.3708 350654.1466 -5.9384 -5.6401 LDB: ============= START OF LOAD BALANCING ============== 56896.8 LDB: ============== END OF LOAD BALANCING =============== 56896.8 LDB: =============== DONE WITH MIGRATION ================ 56896.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56897.2 LDB: Largest compute 2514 load 0.042378 is 12.8% of average load 0.329810 LDB: Average compute 0.012456 is 3.8% of average load 0.329810 LDB: TIME 56897.2 LOAD: AVG 0.32981 MAX 0.357384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56897.2 LOAD: AVG 0.32981 MAX 0.357384 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56897.2 LOAD: AVG 0.32981 MAX 0.348656 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56897.2 LDB: =============== DONE WITH MIGRATION ================ 56897.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44567500 129.935 97.888 -269.42 97.888 173.24 396.108 -269.42 396.108 -95.5734 GPRESSURE: 44567500 82.0483 116.745 -115.694 -46.543 234.913 346.831 -256.5 362.277 5.00072 PRESSAVG: 44567500 -39.7096 -69.0076 -34.6819 -69.0076 25.9263 -13.3703 -34.6819 -13.3703 3.08576 GPRESSAVG: 44567500 -40.6325 -68.7768 -32.9528 -68.9865 26.4645 -11.2016 -37.108 -15.2806 4.51492 TIMING: 44567500 CPU: 56896.6, 0.00974012/step Wall: 56896.6, 0.00974012/step, 14.6981 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44567500 1867.3577 10405.8146 6935.6270 95.9031 -81733.4062 780.0640 0.0000 0.0000 24293.1897 -37355.4501 308.7210 -61648.6398 -37174.1760 307.4090 69.2006 107.3206 350507.5807 -3.5658 -3.2177 PRESSURE: 44568000 52.3319 -189.66 -163.483 -189.66 -137.683 209.543 -163.483 209.543 350.342 GPRESSURE: 44568000 20.0489 -171.592 -76.3454 -9.83278 28.6018 206.539 -48.4767 274.268 318.214 PRESSAVG: 44568000 -67.1069 -39.9652 -50.0951 -39.9652 106.029 25.9275 -50.0951 25.9275 -7.52966 GPRESSAVG: 44568000 -67.9473 -39.2246 -51.4207 -38.1296 105.626 25.5091 -48.7014 28.1537 -6.25201 TIMING: 44568000 CPU: 56901.4, 0.00972257/step Wall: 56901.4, 0.00972257/step, 14.6703 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44568000 1950.3563 10477.3616 6937.3783 84.2602 -81711.6558 733.1134 0.0000 0.0000 24272.2432 -37256.9429 308.4548 -61529.1861 -37084.1897 307.9048 88.3305 122.2881 349754.0889 10.4643 10.4757 PRESSURE: 44568500 11.2854 -62.6504 193.555 -62.6504 -313.07 -576.953 193.555 -576.953 -224.741 GPRESSURE: 44568500 -1.25604 -156.452 214.542 163.248 -301.048 -554.95 262.683 -392.161 -188.532 PRESSAVG: 44568500 -80.4544 0.679859 -21.3038 0.679859 62.8111 45.3246 -21.3038 45.3246 -3.4175 GPRESSAVG: 44568500 -80.8814 1.31032 -20.5616 -1.61313 64.7006 45.3675 -22.0459 45.1456 -4.0385 TIMING: 44568500 CPU: 56906.3, 0.00967961/step Wall: 56906.3, 0.00967961/step, 14.6041 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44568500 1922.3492 10468.0108 6851.8566 95.9972 -81610.7347 896.6244 0.0000 0.0000 24505.9964 -36869.9000 311.4254 -61375.8965 -36692.6171 309.5387 -175.5085 -163.6120 351371.0440 -7.0203 -6.7398 LDB: ============= START OF LOAD BALANCING ============== 56912.3 LDB: ============== END OF LOAD BALANCING =============== 56912.3 LDB: =============== DONE WITH MIGRATION ================ 56912.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56912.7 LDB: Largest compute 2523 load 0.042174 is 12.8% of average load 0.330578 LDB: Average compute 0.012463 is 3.8% of average load 0.330578 LDB: TIME 56912.7 LOAD: AVG 0.330578 MAX 0.359254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56912.7 LOAD: AVG 0.330578 MAX 0.359254 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56912.7 LOAD: AVG 0.330578 MAX 0.349913 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56912.7 LDB: =============== DONE WITH MIGRATION ================ 56912.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44569000 171.475 97.6909 -153.003 97.6909 180.177 -1.79122 -153.003 -1.79122 -458.818 GPRESSURE: 44569000 131.857 -72.1701 -156.529 87.9583 233.279 -14.8389 -44.4981 -52.4033 -430.066 PRESSAVG: 44569000 11.6931 -27.1953 -92.2264 -27.1953 50.3266 15.6683 -92.2264 15.6683 -13.24 GPRESSAVG: 44569000 11.6038 -26.8981 -91.4923 -26.6065 49.9074 15.6436 -93.9501 15.677 -14.0338 TIMING: 44569000 CPU: 56911.1, 0.00970322/step Wall: 56911.1, 0.00970322/step, 14.6384 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44569000 1890.4621 10345.5957 6869.7649 90.3244 -81525.6592 680.7665 0.0000 0.0000 24286.7115 -37362.0341 308.6387 -61648.7456 -37181.3919 309.9370 -35.7220 -21.6431 349449.8241 16.2599 15.8258 PRESSURE: 44569500 5.96493 128.725 -144.155 128.725 125.167 130.569 -144.155 130.569 -126.733 GPRESSURE: 44569500 4.14015 153.017 -193.025 81.9188 206.463 3.01195 11.5612 -9.63097 -196.28 PRESSAVG: 44569500 -24.2461 -41.5553 -62.6747 -41.5553 60.9138 17.4106 -62.6747 17.4106 -12.736 GPRESSAVG: 44569500 -24.4157 -40.8516 -61.9304 -43.0473 61.1982 19.742 -63.644 17.7375 -11.9955 TIMING: 44569500 CPU: 56916, 0.00973722/step Wall: 56916, 0.00973721/step, 14.6883 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44569500 1923.2216 10356.5202 6861.7746 101.5045 -81640.8382 713.3807 0.0000 0.0000 24367.7645 -37316.6722 309.6687 -61684.4366 -37145.4940 308.5358 1.4666 4.7745 349934.3520 7.9772 8.2623 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 126.094 -292.434 -100.934 -292.434 -38.7891 383.694 -100.934 383.694 -94.4809 GPRESSURE: 44570000 47.0579 -173.336 -137.803 -365.307 113.049 501.038 -213.108 349.977 -113.224 PRESSAVG: 44570000 -38.8679 -3.49525 -33.1238 -3.49525 94.0681 -18.605 -33.1238 -18.605 -1.94173 GPRESSAVG: 44570000 -37.6128 -3.06408 -32.3912 -3.90628 92.9271 -19.0599 -32.4056 -15.9286 -0.708408 TIMING: 44570000 CPU: 56920.9, 0.00980459/step Wall: 56920.9, 0.00980459/step, 14.7886 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44570000 1907.5276 10383.8358 6860.6701 86.0476 -81200.7075 489.8955 0.0000 0.0000 24113.3930 -37359.3380 306.4361 -61472.7309 -37180.2484 308.9839 -2.3918 15.6276 350282.4413 17.7528 18.2020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44570000 PRESSURE: 44570500 -848.365 54.6698 -322.506 54.6698 -511.779 111.463 -322.506 111.463 -119.645 GPRESSURE: 44570500 -783.838 57.4579 -304.972 58.4911 -371.252 30.8669 -410.778 -116.751 -223.327 PRESSAVG: 44570500 -81.0978 39.8742 -10.0736 39.8742 32.1672 -8.42061 -10.0736 -8.42061 -1.39857 GPRESSAVG: 44570500 -81.7931 39.2603 -8.78732 38.9003 33.0692 -9.96216 -10.077 -9.86481 -1.99993 TIMING: 44570500 CPU: 56925.7, 0.00969616/step Wall: 56925.7, 0.00969616/step, 14.6237 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44570500 1922.6302 10342.7431 6843.7127 92.4183 -81261.0714 492.5004 0.0000 0.0000 24491.0325 -37076.0342 311.2352 -61567.0666 -36896.5205 309.4095 -493.2633 -459.4726 350601.2492 -16.7764 -16.9080 LDB: ============= START OF LOAD BALANCING ============== 56927.9 LDB: ============== END OF LOAD BALANCING =============== 56927.9 LDB: =============== DONE WITH MIGRATION ================ 56927.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56928.3 LDB: Largest compute 132 load 0.043021 is 13.0% of average load 0.329732 LDB: Average compute 0.012453 is 3.8% of average load 0.329732 LDB: TIME 56928.3 LOAD: AVG 0.329732 MAX 0.356036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56928.3 LOAD: AVG 0.329732 MAX 0.356036 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56928.3 LOAD: AVG 0.329732 MAX 0.349278 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56928.3 LDB: =============== DONE WITH MIGRATION ================ 56928.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44571000 -213.299 202.935 26.4163 202.935 17.6131 133.456 26.4163 133.456 -449.676 GPRESSURE: 44571000 -97.4888 76.1252 46.4243 81.5022 -86.7481 81.216 84.681 -1.34075 -415.602 PRESSAVG: 44571000 -13.8936 49.0205 -91.5825 49.0205 9.34961 18.9831 -91.5825 18.9831 2.63596 GPRESSAVG: 44571000 -14.798 48.4736 -89.786 50.9416 9.0127 20.8225 -91.2212 17.0744 1.772 TIMING: 44571000 CPU: 56930.6, 0.00976163/step Wall: 56930.6, 0.00976163/step, 14.7211 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44571000 1915.6081 10553.5197 6863.3386 93.7716 -81382.9512 631.9529 0.0000 0.0000 24457.3436 -36867.4167 310.8071 -61324.7603 -36688.2698 310.6166 -215.1206 -199.9462 351098.4885 -0.6360 -1.3378 PRESSURE: 44571500 -296.092 -255.737 -85.0306 -255.737 330.846 35.1639 -85.0306 35.1639 243.158 GPRESSURE: 44571500 -191.75 -176.097 77.9428 -387.246 243.916 50.2576 -33.1949 -87.2785 259.942 PRESSAVG: 44571500 -15.677 -20.7379 -53.5304 -20.7379 26.7039 -15.4252 -53.5304 -15.4252 -30.3235 GPRESSAVG: 44571500 -17.4849 -19.7809 -53.2377 -20.4095 26.9874 -14.312 -53.3863 -13.495 -30.707 TIMING: 44571500 CPU: 56935.5, 0.00971385/step Wall: 56935.5, 0.00971385/step, 14.6477 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44571500 1938.7986 10531.1373 6889.6941 84.8398 -81305.5009 583.4033 0.0000 0.0000 24582.1179 -36695.5099 312.3928 -61277.6278 -36520.6957 311.5625 92.6372 104.0357 351125.2154 -6.4322 -7.0682 PRESSURE: 44572000 -223.401 -188.087 -109.767 -188.087 314.921 259.42 -109.767 259.42 498.161 GPRESSURE: 44572000 -80.3401 -210.265 -133.55 -159.048 358.77 126.261 -38.2409 164.025 421.229 PRESSAVG: 44572000 -85.3736 -19.1835 -3.12304 -19.1835 56.0837 27.8335 -3.12304 27.8335 12.481 GPRESSAVG: 44572000 -84.4812 -18.7715 -4.41532 -17.938 56.3677 27.8812 -4.5321 25.5286 12.0935 TIMING: 44572000 CPU: 56940.3, 0.00966858/step Wall: 56940.3, 0.00966858/step, 14.5781 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44572000 1934.8765 10500.1547 6870.6751 105.0636 -81284.7419 529.8618 0.0000 0.0000 24710.1487 -36633.9615 314.0198 -61344.1103 -36457.0985 312.1813 196.5606 233.2196 350367.8137 -5.6030 -5.3400 LDB: ============= START OF LOAD BALANCING ============== 56943.5 LDB: ============== END OF LOAD BALANCING =============== 56943.5 LDB: =============== DONE WITH MIGRATION ================ 56943.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56943.9 LDB: Largest compute 95 load 0.043648 is 13.2% of average load 0.330512 LDB: Average compute 0.012438 is 3.8% of average load 0.330512 LDB: TIME 56943.9 LOAD: AVG 0.330512 MAX 0.354315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56943.9 LOAD: AVG 0.330512 MAX 0.354315 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56943.9 LOAD: AVG 0.330512 MAX 0.349453 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56943.9 LDB: =============== DONE WITH MIGRATION ================ 56943.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44572500 -452.122 241.246 -175.155 241.246 230.081 199.306 -175.155 199.306 -99.3469 GPRESSURE: 44572500 -256.297 135.333 -228.1 288.029 177.306 80.8714 -162.033 154.941 -155.584 PRESSAVG: 44572500 -62.8554 -0.241667 -86.8268 -0.241667 52.3187 110.567 -86.8268 110.567 7.81371 GPRESSAVG: 44572500 -61.6337 1.55594 -88.3794 -0.612896 52.4633 110.921 -85.7446 110.886 7.22666 TIMING: 44572500 CPU: 56945.2, 0.00975927/step Wall: 56945.2, 0.00975927/step, 14.7135 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44572500 1961.5354 10478.1944 6810.7549 101.6599 -81019.0343 416.4853 0.0000 0.0000 24534.3448 -36716.0597 311.7856 -61250.4044 -36540.9652 311.9610 -107.1293 -78.1915 351177.9236 -0.9077 -0.6479 PRESSURE: 44573000 -257.982 -422.943 100.313 -422.943 -19.3486 -55.7635 100.313 -55.7635 181.523 GPRESSURE: 44573000 -109.472 -341.065 165.492 -276.807 -68.9 82.7285 -14.8726 7.42594 104.139 PRESSAVG: 44573000 -47.2678 -50.5244 -29.9959 -50.5244 39.2996 15.3072 -29.9959 15.3072 -30.6026 GPRESSAVG: 44573000 -46.7316 -51.5029 -31.0746 -50.8676 38.9173 17.38 -30.4349 15.2514 -32.7658 TIMING: 44573000 CPU: 56950, 0.00971516/step Wall: 56950, 0.00971516/step, 14.6456 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44573000 1970.3647 10538.6842 6880.1487 106.7322 -81422.4332 616.9293 0.0000 0.0000 24563.5946 -36745.9795 312.1574 -61309.5740 -36565.7973 311.4983 -31.9358 -24.7444 349522.8763 -12.8569 -13.5267 PRESSURE: 44573500 -414.229 131.818 193.85 131.818 -554.585 -64.0994 193.85 -64.0994 -122.133 GPRESSURE: 44573500 -356.832 -23.0341 162.52 7.92538 -565.728 -44.7438 169.787 -131.075 -119.158 PRESSAVG: 44573500 40.725 -12.3577 -50.1473 -12.3577 -29.5056 52.9112 -50.1473 52.9112 21.519 GPRESSAVG: 44573500 39.8346 -11.0357 -49.7228 -13.978 -29.5261 52.9382 -50.5715 52.2582 21.609 TIMING: 44573500 CPU: 56954.9, 0.00963162/step Wall: 56954.9, 0.00963162/step, 14.5183 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44573500 1925.2209 10605.7232 6891.4698 101.6806 -81382.0227 581.2844 0.0000 0.0000 24376.4849 -36900.1589 309.7795 -61276.6438 -36727.9043 311.3604 -363.6490 -347.2393 349995.5420 10.9128 10.6392 LDB: ============= START OF LOAD BALANCING ============== 56959 LDB: ============== END OF LOAD BALANCING =============== 56959 LDB: =============== DONE WITH MIGRATION ================ 56959 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56959.4 LDB: Largest compute 132 load 0.043660 is 13.2% of average load 0.330886 LDB: Average compute 0.012474 is 3.8% of average load 0.330886 LDB: TIME 56959.4 LOAD: AVG 0.330886 MAX 0.355579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56959.4 LOAD: AVG 0.330886 MAX 0.355579 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56959.4 LOAD: AVG 0.330886 MAX 0.350338 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56959.4 LDB: =============== DONE WITH MIGRATION ================ 56959.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44574000 411.354 202.018 -495.161 202.018 -478.466 -70.9998 -495.161 -70.9998 76.1397 GPRESSURE: 44574000 346.164 237.949 -371.796 243.803 -296.881 -31.114 -258.164 -16.2061 81.4021 PRESSAVG: 44574000 -53.6033 -90.0615 11.3484 -90.0615 47.8803 34.9062 11.3484 34.9062 22.4671 GPRESSAVG: 44574000 -53.5464 -88.7205 11.6648 -89.5597 49.7945 33.6676 11.3123 33.3688 21.7545 TIMING: 44574000 CPU: 56959.7, 0.00973712/step Wall: 56959.7, 0.00973712/step, 14.676 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44574000 1929.8770 10486.4096 6857.9407 96.0788 -81198.1699 522.7416 0.0000 0.0000 24260.9696 -37044.1526 308.3116 -61305.1222 -36868.1974 310.8526 3.0093 43.5617 349068.1845 5.5814 6.0009 PRESSURE: 44574500 307.434 -157.368 53.378 -157.368 -333.886 -132.146 53.378 -132.146 -261.392 GPRESSURE: 44574500 291.134 -115.791 -165.513 -53.5777 -284.492 -325.844 30.0337 -25.2207 -212.989 PRESSAVG: 44574500 38.9434 14.3991 -36.3009 14.3991 1.90728 18.2628 -36.3009 18.2628 10.0621 GPRESSAVG: 44574500 37.1219 14.1815 -35.6636 12.3295 2.77006 17.4883 -36.3517 17.7152 9.22622 TIMING: 44574500 CPU: 56964.6, 0.00974942/step Wall: 56964.6, 0.00974942/step, 14.6932 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44574500 1985.3786 10508.7620 6936.4821 88.6629 -81452.6151 636.3753 0.0000 0.0000 24452.1364 -36844.8178 310.7409 -61296.9542 -36674.8634 311.0440 -95.9479 -68.7820 349330.9064 16.9709 16.3727 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 230.007 -54.83 -1.95976 -54.83 -187.643 53.2046 -1.95976 53.2046 -244.997 GPRESSURE: 44575000 346.32 -69.021 154.13 122.215 -241.989 -172.319 -131.931 243.664 -221.958 PRESSAVG: 44575000 37.3202 12.1373 -105.243 12.1373 -32.1543 52.1874 -105.243 52.1874 -0.735952 GPRESSAVG: 44575000 36.2074 9.26525 -104.325 11.8052 -31.9396 51.2617 -103.659 54.4761 -0.453921 TIMING: 44575000 CPU: 56969.5, 0.0097588/step Wall: 56969.5, 0.0097588/step, 14.706 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44575000 1921.3152 10380.0163 6927.8533 81.4488 -81456.4546 501.7369 0.0000 0.0000 24583.0778 -37061.0062 312.4050 -61644.0840 -36890.8289 310.8313 -67.5443 -39.2091 350321.7338 1.4767 1.2713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44575000 LDB: ============= START OF LOAD BALANCING ============== 56974.6 LDB: ============== END OF LOAD BALANCING =============== 56974.6 LDB: =============== DONE WITH MIGRATION ================ 56974.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56975 LDB: Largest compute 100 load 0.043741 is 13.3% of average load 0.329676 LDB: Average compute 0.012457 is 3.8% of average load 0.329676 LDB: TIME 56975 LOAD: AVG 0.329676 MAX 0.349998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56975 LOAD: AVG 0.329676 MAX 0.349998 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56975 LOAD: AVG 0.329676 MAX 0.349208 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56975 LDB: =============== DONE WITH MIGRATION ================ 56975 Info: useSync: 1 useProxySync: 0 PRESSURE: 44575500 158.324 30.8864 -169.374 30.8864 -124.106 159.464 -169.374 159.464 -243.963 GPRESSURE: 44575500 294.243 -38.0208 -125.854 -125.282 -169.175 202.103 -84.4361 18.419 -228.063 PRESSAVG: 44575500 3.33345 -12.1684 5.53291 -12.1684 10.956 -8.75242 5.53291 -8.75242 1.19414 GPRESSAVG: 44575500 2.70177 -12.9191 7.18892 -10.1565 10.752 -8.89168 5.00281 -9.81465 1.26301 TIMING: 44575500 CPU: 56974.4, 0.00977811/step Wall: 56974.4, 0.00977811/step, 14.7337 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44575500 1908.5646 10606.1584 6888.1558 88.8042 -81523.4035 630.3214 0.0000 0.0000 24342.4529 -37058.9463 309.3471 -61401.3992 -36890.4799 309.9705 -69.9149 -34.3316 349331.0199 5.1612 4.9056 PRESSURE: 44576000 -132.805 -70.5275 -166.851 -70.5275 -213.349 -368.306 -166.851 -368.306 -152.992 GPRESSURE: 44576000 -188.069 -136.754 -95.2622 22.0122 -215.114 -276.019 -119.008 -223.37 -116.87 PRESSAVG: 44576000 30.2215 13.354 -5.05296 13.354 -8.17206 -19.3687 -5.05296 -19.3687 14.0233 GPRESSAVG: 44576000 31.0651 12.8804 -3.9573 12.869 -8.20388 -18.8191 -4.1812 -20.3603 13.9469 TIMING: 44576000 CPU: 56979.2, 0.00967907/step Wall: 56979.2, 0.00967907/step, 14.5831 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44576000 1916.6655 10471.2180 6863.2133 98.9123 -81468.6556 676.6258 0.0000 0.0000 24168.9967 -37273.0239 307.1428 -61442.0206 -37104.2489 309.6110 -166.3818 -173.3512 351686.7900 12.0242 12.2694 PRESSURE: 44576500 -472.198 -345.026 62.6423 -345.026 -127.344 56.3985 62.6423 56.3985 131.02 GPRESSURE: 44576500 -402.478 -356.457 136.254 -82.2513 -140.898 34.6201 108.929 -167.312 56.9523 PRESSAVG: 44576500 44.2861 -21.0464 -21.5352 -21.0464 27.4689 22.2705 -21.5352 22.2705 -1.26356 GPRESSAVG: 44576500 43.5204 -21.4216 -21.9294 -22.84 27.237 24.4779 -22.6566 22.0238 -1.53681 TIMING: 44576500 CPU: 56984.1, 0.00970125/step Wall: 56984.1, 0.00970125/step, 14.6152 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44576500 1890.8400 10569.2053 6907.7524 90.6746 -81749.7186 651.0863 0.0000 0.0000 24739.8276 -36900.3325 314.3969 -61640.1601 -36712.6513 310.0110 -156.1741 -162.1411 351262.7194 23.4971 23.0735 LDB: ============= START OF LOAD BALANCING ============== 56990.2 LDB: ============== END OF LOAD BALANCING =============== 56990.2 LDB: =============== DONE WITH MIGRATION ================ 56990.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56990.5 LDB: Largest compute 2503 load 0.044703 is 13.6% of average load 0.328412 LDB: Average compute 0.012401 is 3.8% of average load 0.328412 LDB: TIME 56990.5 LOAD: AVG 0.328412 MAX 0.357666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 56990.5 LOAD: AVG 0.328412 MAX 0.357666 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 56990.5 LOAD: AVG 0.328412 MAX 0.347836 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 56990.6 LDB: =============== DONE WITH MIGRATION ================ 56990.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44577000 -111.825 91.742 -92.1247 91.742 -213.959 288.806 -92.1247 288.806 125.429 GPRESSURE: 44577000 -19.9652 26.5782 -41.4531 58.4187 -423.674 269.659 11.4336 270.956 182.948 PRESSAVG: 44577000 15.1801 0.850537 -62.1673 0.850537 -27.7496 27.6052 -62.1673 27.6052 -11.2496 GPRESSAVG: 44577000 15.8846 -0.267189 -61.1218 -1.06824 -27.7731 27.294 -64.34 28.9885 -11.6688 TIMING: 44577000 CPU: 56988.9, 0.00976141/step Wall: 56988.9, 0.00976141/step, 14.7045 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44577000 1896.2971 10411.8111 6863.2343 87.7715 -81310.0340 633.9795 0.0000 0.0000 24231.6182 -37185.3223 307.9386 -61416.9406 -37007.4947 310.8138 -66.7850 -86.8970 352055.3544 -7.9397 -7.8525 PRESSURE: 44577500 31.9955 235.182 162.559 235.182 232.551 113.981 162.559 113.981 -89.463 GPRESSURE: 44577500 157.988 104.234 -65.4548 17.1567 207.409 138.021 81.6083 116.467 -100.741 PRESSAVG: 44577500 25.9114 34.415 -9.73478 34.415 -14.8675 33.0543 -9.73478 33.0543 29.9946 GPRESSAVG: 44577500 26.6052 33.957 -9.74341 33.4964 -16.0269 31.3764 -8.43805 33.4916 29.7447 TIMING: 44577500 CPU: 56993.8, 0.00970718/step Wall: 56993.8, 0.00970718/step, 14.6214 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44577500 1924.3811 10557.1830 6939.3510 76.9772 -81250.1481 464.2965 0.0000 0.0000 24436.5677 -36851.3915 310.5431 -61287.9592 -36684.6724 309.1743 58.3610 88.2188 350704.3463 13.6795 13.4410 PRESSURE: 44578000 187.913 -225.696 380.755 -225.696 -67.2266 -66.1632 380.755 -66.1632 601.262 GPRESSURE: 44578000 147.661 -240.464 463.991 -221.926 192.121 -39.5598 311.765 -53.971 371.806 PRESSAVG: 44578000 -15.8636 36.0493 18.6481 36.0493 37.5366 64.7218 18.6481 64.7218 -24.2502 GPRESSAVG: 44578000 -15.0985 35.6197 19.0183 36.035 38.0537 64.2783 18.3032 64.5576 -24.1014 TIMING: 44578000 CPU: 56998.7, 0.00971814/step Wall: 56998.7, 0.00971814/step, 14.6366 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44578000 1861.4939 10450.2908 6859.1883 85.9368 -81653.8921 895.0682 0.0000 0.0000 24556.1861 -36945.7281 312.0632 -61501.9141 -36765.3602 310.5645 240.6494 237.1956 349832.2827 -0.8591 -0.3821 PRESSURE: 44578500 140.271 174.408 -55.0114 174.408 -273.983 -15.1107 -55.0114 -15.1107 -658.192 GPRESSURE: 44578500 31.3248 46.9608 12.1109 128.654 -187.452 91.9936 -44.1087 -48.3118 -623.576 PRESSAVG: 44578500 -43.3802 21.5402 -16.0492 21.5402 74.7652 49.8152 -16.0492 49.8152 8.5166 GPRESSAVG: 44578500 -42.3711 22.513 -16.1521 21.1935 73.7235 51.5199 -15.9339 47.3029 7.82614 TIMING: 44578500 CPU: 57003.5, 0.00971599/step Wall: 57003.5, 0.00971599/step, 14.632 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44578500 1901.6221 10502.2789 6841.2876 86.5338 -81080.0015 388.5193 0.0000 0.0000 24492.8198 -36866.9400 311.2579 -61359.7598 -36695.0704 310.2056 -263.9682 -259.9011 348920.6828 13.3005 13.0595 LDB: ============= START OF LOAD BALANCING ============== 57005.7 LDB: ============== END OF LOAD BALANCING =============== 57005.7 LDB: =============== DONE WITH MIGRATION ================ 57005.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57006.1 LDB: Largest compute 2503 load 0.046493 is 14.1% of average load 0.330616 LDB: Average compute 0.012516 is 3.8% of average load 0.330616 LDB: TIME 57006.1 LOAD: AVG 0.330616 MAX 0.36007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57006.1 LOAD: AVG 0.330616 MAX 0.36007 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57006.1 LOAD: AVG 0.330616 MAX 0.350054 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57006.1 LDB: =============== DONE WITH MIGRATION ================ 57006.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44579000 -284.485 -25.602 210.369 -25.602 -285.353 -238.454 210.369 -238.454 -249.854 GPRESSURE: 44579000 -364.337 -97.65 167.264 87.0203 -240.641 -162.066 49.2581 -147.142 -189.026 PRESSAVG: 44579000 -55.9277 10.0159 -3.49484 10.0159 76.8444 38.1081 -3.49484 38.1081 14.0271 GPRESSAVG: 44579000 -56.4357 9.53365 -3.90965 8.95747 76.4425 37.3841 -2.29407 37.8529 13.8064 TIMING: 44579000 CPU: 57008.4, 0.00981573/step Wall: 57008.4, 0.00981573/step, 14.7809 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44579000 1908.1303 10481.0563 6838.7734 87.6616 -81193.6449 425.8615 0.0000 0.0000 24424.5150 -37027.6469 310.3899 -61452.1618 -36849.3375 310.7844 -273.2306 -264.6677 351588.9723 11.6480 11.2711 PRESSURE: 44579500 -191.916 133.776 38.3337 133.776 -275.712 -140.399 38.3337 -140.399 2.90318 GPRESSURE: 44579500 -222.943 139.294 -18.9321 50.8593 -79.2927 -80.1244 -149.69 44.7067 -99.4039 PRESSAVG: 44579500 -41.4202 -15.7658 39.5643 -15.7658 41.3637 5.46785 39.5643 5.46785 -10.903 GPRESSAVG: 44579500 -41.7273 -14.8945 41.0075 -15.671 42.6317 4.65542 39.8621 5.08625 -10.6456 TIMING: 44579500 CPU: 57013.3, 0.00967267/step Wall: 57013.3, 0.00967267/step, 14.5641 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44579500 1917.4892 10357.6348 6896.9112 88.6621 -81497.7607 567.5816 0.0000 0.0000 24341.1617 -37328.3202 309.3307 -61669.4819 -37140.2941 308.5461 -154.9084 -133.8799 349599.3667 -3.6532 -3.2471 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 -25.431 286.162 -286.687 286.162 -66.6756 251.157 -286.687 251.157 -224.036 GPRESSURE: 44580000 -10.8886 202.875 -95.3679 202.898 -54.8644 259.72 -283.308 143.17 -126.072 PRESSAVG: 44580000 -90.4029 1.07903 -23.21 1.07903 47.3076 -36.4204 -23.21 -36.4204 -1.88812 GPRESSAVG: 44580000 -89.4691 2.74778 -23.1911 -0.129347 45.5356 -37.8785 -24.3826 -38.1 -1.47097 TIMING: 44580000 CPU: 57018.1, 0.00974547/step Wall: 57018.1, 0.00974547/step, 14.6723 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44580000 1926.5213 10379.8105 6899.3811 104.2612 -81412.5813 713.5193 0.0000 0.0000 24285.9453 -37103.1426 308.6290 -61389.0879 -36933.4498 309.2672 -105.3810 -63.9417 351901.0918 -14.9945 -15.1348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44580000 LDB: ============= START OF LOAD BALANCING ============== 57021.3 LDB: ============== END OF LOAD BALANCING =============== 57021.3 LDB: =============== DONE WITH MIGRATION ================ 57021.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57021.7 LDB: Largest compute 2514 load 0.043299 is 13.1% of average load 0.329661 LDB: Average compute 0.012475 is 3.8% of average load 0.329661 LDB: TIME 57021.7 LOAD: AVG 0.329661 MAX 0.354455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57021.7 LOAD: AVG 0.329661 MAX 0.354455 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57021.7 LOAD: AVG 0.329661 MAX 0.348716 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57021.7 LDB: =============== DONE WITH MIGRATION ================ 57021.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44580500 68.9696 -12.0838 -65.315 -12.0838 72.1291 21.5079 -65.315 21.5079 526.11 GPRESSURE: 44580500 51.2457 -132.195 -70.2579 119.657 78.5763 50.673 -6.76057 85.3131 602.938 PRESSAVG: 44580500 -2.18275 -44.871 -15.8501 -44.871 25.0398 22.7702 -15.8501 22.7702 1.57898 GPRESSAVG: 44580500 -2.76993 -45.544 -16.7765 -44.4901 23.8401 25.0594 -15.0104 23.6526 2.91009 TIMING: 44580500 CPU: 57023, 0.00969112/step Wall: 57023, 0.00969112/step, 14.5892 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44580500 1870.9671 10473.1459 6869.6971 99.6755 -81630.7864 861.3994 0.0000 0.0000 24435.3033 -37020.5980 310.5270 -61455.9013 -36848.9792 309.2995 222.4027 244.2532 350128.1692 8.1454 7.9934 PRESSURE: 44581000 -259.765 -192.64 -249.768 -192.64 493.625 141.534 -249.768 141.534 316.022 GPRESSURE: 44581000 -184.47 -18.3638 -150.424 4.8119 424.669 176.971 -23.3098 -13.7062 329.286 PRESSAVG: 44581000 -48.8519 1.04961 35.9074 1.04961 55.3584 47.2416 35.9074 47.2416 27.5401 GPRESSAVG: 44581000 -47.7753 3.32515 36.6796 1.16487 55.0082 47.9075 32.9427 47.0761 27.5526 TIMING: 44581000 CPU: 57027.8, 0.00964557/step Wall: 57027.8, 0.00964557/step, 14.5193 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44581000 1901.7323 10480.2991 6848.4968 83.7720 -81253.4549 608.8212 0.0000 0.0000 24566.2978 -36764.0356 312.1917 -61330.3335 -36583.0909 310.6228 183.2939 189.8282 349921.8049 11.3489 11.5952 PRESSURE: 44581500 -334.74 -590.866 38.9173 -590.866 -139.327 -11.2311 38.9173 -11.2311 44.6667 GPRESSURE: 44581500 -346.61 -440.756 -116.158 -400.585 -141.152 -124.036 36.233 -139.26 51.7263 PRESSAVG: 44581500 12.5544 -9.53988 2.78607 -9.53988 -27.7048 3.95787 2.78607 3.95787 7.00908 GPRESSAVG: 44581500 13.5501 -9.65358 0.519264 -9.23012 -28.8941 3.17901 2.39627 5.02798 7.35862 TIMING: 44581500 CPU: 57032.6, 0.00967815/step Wall: 57032.6, 0.00967814/step, 14.567 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44581500 1862.0023 10416.9814 6832.1204 97.9052 -81575.6032 668.8082 0.0000 0.0000 24487.5357 -37210.2499 311.1908 -61697.7857 -37027.1587 310.3621 -143.1336 -145.3453 350646.8760 -2.7138 -2.6618 LDB: ============= START OF LOAD BALANCING ============== 57036.8 LDB: ============== END OF LOAD BALANCING =============== 57036.8 LDB: =============== DONE WITH MIGRATION ================ 57036.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57037.2 LDB: Largest compute 91 load 0.043298 is 13.1% of average load 0.330303 LDB: Average compute 0.012464 is 3.8% of average load 0.330303 LDB: TIME 57037.2 LOAD: AVG 0.330303 MAX 0.354782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57037.2 LOAD: AVG 0.330303 MAX 0.354782 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57037.2 LOAD: AVG 0.330303 MAX 0.347949 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57037.2 LDB: =============== DONE WITH MIGRATION ================ 57037.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44582000 -324.212 -391.594 290.888 -391.594 -102.818 -88.1297 290.888 -88.1297 149.452 GPRESSURE: 44582000 -372.49 -409.469 363.145 -391.607 -92.3617 98.985 150.451 -366.202 214.059 PRESSAVG: 44582000 -63.2565 -19.874 -8.41832 -19.874 66.1307 -1.24814 -8.41832 -1.24814 15.6057 GPRESSAVG: 44582000 -63.8157 -21.3014 -10.0208 -20.0033 65.5746 -0.595419 -7.23116 -2.19485 14.5311 TIMING: 44582000 CPU: 57037.5, 0.00975222/step Wall: 57037.5, 0.00975223/step, 14.6771 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44582000 1900.4743 10332.2000 6856.8480 86.9625 -81107.2388 453.1546 0.0000 0.0000 24347.3177 -37130.2817 309.4089 -61477.5994 -36946.7900 310.2991 -92.5260 -83.5976 349714.8803 6.1599 5.4300 PRESSURE: 44582500 -416.429 177.581 -320.231 177.581 -61.1469 260.982 -320.231 260.982 -540.518 GPRESSURE: 44582500 -372.66 276.689 -367.186 -9.95097 16.8833 100.845 -384.277 410.473 -551.007 PRESSAVG: 44582500 -64.3562 9.47122 -24.8781 9.47122 52.7591 24.2349 -24.8781 24.2349 -37.1642 GPRESSAVG: 44582500 -63.3595 9.76148 -25.9214 10.9956 53.1977 23.852 -25.9127 25.6038 -36.645 TIMING: 44582500 CPU: 57042.4, 0.00974233/step Wall: 57042.4, 0.00974233/step, 14.6609 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44582500 1951.2114 10353.2270 6892.6156 79.1245 -81434.1010 575.8901 0.0000 0.0000 24311.0884 -37270.9440 308.9485 -61582.0325 -37098.5027 309.4890 -339.3647 -302.2615 350131.0742 -16.2538 -15.6023 PRESSURE: 44583000 -193.966 89.1652 8.40433 89.1652 -10.2895 -122.423 8.40433 -122.423 199.387 GPRESSURE: 44583000 -83.5216 -33.2343 3.33696 -16.1936 67.3138 -160.653 207.71 -58.9421 138.386 PRESSAVG: 44583000 -54.7009 -32.7069 19.6028 -32.7069 35.2995 68.8984 19.6028 68.8984 12.654 GPRESSAVG: 44583000 -53.8384 -31.4863 20.7586 -31.5647 35.2266 69.6063 19.6759 68.1869 11.2213 TIMING: 44583000 CPU: 57047.3, 0.00976861/step Wall: 57047.3, 0.00976862/step, 14.6991 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44583000 1898.5126 10459.2195 6863.0914 99.0180 -81582.4675 689.4839 0.0000 0.0000 24398.0230 -37175.1190 310.0533 -61573.1420 -36994.6549 309.3698 -1.6227 40.7260 348625.9181 -2.2492 -2.4635 LDB: ============= START OF LOAD BALANCING ============== 57052.4 LDB: ============== END OF LOAD BALANCING =============== 57052.4 LDB: =============== DONE WITH MIGRATION ================ 57052.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57052.8 LDB: Largest compute 91 load 0.045928 is 13.9% of average load 0.330003 LDB: Average compute 0.012490 is 3.8% of average load 0.330003 LDB: TIME 57052.8 LOAD: AVG 0.330003 MAX 0.37027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57052.8 LOAD: AVG 0.330003 MAX 0.37027 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57052.8 LOAD: AVG 0.330003 MAX 0.349154 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57052.8 LDB: =============== DONE WITH MIGRATION ================ 57052.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44583500 -175.873 121.162 -81.0868 121.162 325.17 140.612 -81.0868 140.612 -167.259 GPRESSURE: 44583500 -175.975 3.70243 -14.8374 175.787 371.842 232.104 -21.5652 29.9167 -149.904 PRESSAVG: 44583500 -22.3954 44.4316 -28.1492 44.4316 6.85993 6.83005 -28.1492 6.83005 4.95519 GPRESSAVG: 44583500 -21.397 42.6353 -29.1645 43.9563 6.26463 5.62412 -29.7626 5.86221 4.54449 TIMING: 44583500 CPU: 57052.2, 0.00979544/step Wall: 57052.2, 0.00979544/step, 14.7381 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44583500 1916.4050 10429.6382 6861.3452 87.7419 -81601.2867 793.3708 0.0000 0.0000 24349.9676 -37162.8181 309.4426 -61512.7857 -36982.8677 309.4006 -5.9872 15.3210 349782.0964 -3.5268 -3.5293 PRESSURE: 44584000 -186.843 114.832 -31.6609 114.832 -141.219 68.6604 -31.6609 68.6604 -140.768 GPRESSURE: 44584000 -11.2113 354.839 -118.069 -10.0414 -108.307 296.147 -139.249 77.7386 -253.304 PRESSAVG: 44584000 -40.3615 43.8682 -12.5975 43.8682 65.8985 -30.4201 -12.5975 -30.4201 7.49342 GPRESSAVG: 44584000 -40.9319 44.5753 -13.9926 45.9913 65.5274 -27.9183 -10.7811 -30.6033 7.35716 TIMING: 44584000 CPU: 57057, 0.00969079/step Wall: 57057, 0.00969079/step, 14.5792 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44584000 1926.4482 10373.5162 6872.4091 86.5599 -81336.6000 560.4503 0.0000 0.0000 24402.7474 -37114.4690 310.1133 -61517.2164 -36943.7215 308.4707 -156.2769 -124.2743 349942.4558 11.0101 10.6509 PRESSURE: 44584500 -70.001 -178.304 241.331 -178.304 -740.235 144.375 241.331 144.375 -353.36 GPRESSURE: 44584500 43.8377 -51.9309 186.241 -155.47 -698.224 89.7128 240.481 270.122 -405.828 PRESSAVG: 44584500 -31.982 -26.5975 -44.5564 -26.5975 27.8721 24.1543 -44.5564 24.1543 -46.2853 GPRESSAVG: 44584500 -32.754 -25.6062 -44.3509 -27.1623 26.8209 24.0808 -45.8308 24.6469 -45.7691 TIMING: 44584500 CPU: 57061.9, 0.00971109/step Wall: 57061.9, 0.00971109/step, 14.6084 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44584500 1889.0133 10503.6586 6897.1593 97.6568 -81151.7338 394.0853 0.0000 0.0000 24544.7060 -36825.4546 311.9173 -61370.1606 -36644.1914 310.3042 -387.8654 -353.4045 350393.9306 -16.7984 -17.2341 LDB: ============= START OF LOAD BALANCING ============== 57067.9 LDB: ============== END OF LOAD BALANCING =============== 57067.9 LDB: =============== DONE WITH MIGRATION ================ 57067.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57068.3 LDB: Largest compute 91 load 0.042639 is 12.9% of average load 0.329895 LDB: Average compute 0.012453 is 3.8% of average load 0.329895 LDB: TIME 57068.3 LOAD: AVG 0.329895 MAX 0.364893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57068.3 LOAD: AVG 0.329895 MAX 0.364893 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57068.3 LOAD: AVG 0.329895 MAX 0.349487 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57068.3 LDB: =============== DONE WITH MIGRATION ================ 57068.3 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 340.744 233.713 -179.26 233.713 -80.7346 21.2291 -179.26 21.2291 85.5554 GPRESSURE: 44585000 309.137 306.021 -203.125 243.46 121.842 185.933 -189.164 -30.2947 -24.3708 PRESSAVG: 44585000 13.8915 -62.7561 0.0420025 -62.7561 -31.6634 38.5874 0.0420025 38.5874 18.1853 GPRESSAVG: 44585000 14.0348 -62.3697 -0.43102 -61.7762 -30.7045 37.239 1.40187 39.9256 19.2217 TIMING: 44585000 CPU: 57066.7, 0.00972915/step Wall: 57066.7, 0.00972915/step, 14.6343 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44585000 1901.1885 10424.3146 6806.1810 83.4133 -81481.4166 731.3836 0.0000 0.0000 24607.4643 -36927.4712 312.7149 -61534.9356 -36740.2072 310.9228 115.1883 135.5363 349537.3020 0.1378 0.8506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44585000 PRESSURE: 44585500 70.1203 45.2759 205.224 45.2759 -125.619 295.692 205.224 295.692 -76.8271 GPRESSURE: 44585500 55.3403 33.8998 305.446 26.0519 -82.3052 192.305 202.898 170.701 -134.954 PRESSAVG: 44585500 -4.32806 -74.8807 -61.2081 -74.8807 4.57976 -20.0336 -61.2081 -20.0336 -22.5074 GPRESSAVG: 44585500 -6.06728 -76.2154 -60.2141 -76 6.1118 -19.6972 -63.1064 -21.063 -22.2543 TIMING: 44585500 CPU: 57071.6, 0.00981859/step Wall: 57071.6, 0.00981859/step, 14.7674 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44585500 1868.4260 10441.4875 6842.3803 89.7060 -81251.1205 501.0131 0.0000 0.0000 24105.7309 -37402.3766 306.3388 -61508.1075 -37222.5273 310.1370 -44.1087 -53.9730 349386.9855 -7.4186 -7.4032 PRESSURE: 44586000 94.8063 -47.1078 -43.465 -47.1078 495.359 154.87 -43.465 154.87 352.735 GPRESSURE: 44586000 232.565 47.1471 -28.8426 -165.589 493.221 148.07 -32.8295 245.987 300.946 PRESSAVG: 44586000 34.0992 -63.4807 4.94152 -63.4807 12.578 39.4724 4.94152 39.4724 26.6369 GPRESSAVG: 44586000 35.2605 -62.8573 4.11831 -64.3436 11.4264 40.7833 5.05733 41.1498 27.9408 TIMING: 44586000 CPU: 57076.5, 0.00974664/step Wall: 57076.5, 0.00974664/step, 14.6579 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44586000 1895.7737 10462.4703 6821.8456 78.6161 -81610.9048 740.5543 0.0000 0.0000 24532.8906 -37078.7541 311.7672 -61611.6448 -36911.4145 309.6359 314.3000 342.2440 349668.6767 24.4380 24.8759 PRESSURE: 44586500 -111.926 -16.327 64.3801 -16.327 -798.474 184.427 64.3801 184.427 317.333 GPRESSURE: 44586500 22.0439 42.992 133.454 -102.591 -628.455 228.302 49.0364 -107.858 133.835 PRESSAVG: 44586500 25.3088 -68.2901 -20.4928 -68.2901 -8.48305 7.07117 -20.4928 7.07117 25.4817 GPRESSAVG: 44586500 25.5292 -69.3849 -20.4955 -69.3263 -5.09353 7.23078 -22.2361 7.50449 25.3022 TIMING: 44586500 CPU: 57081.4, 0.00975098/step Wall: 57081.4, 0.00975098/step, 14.663 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44586500 1983.9695 10392.6042 6832.7601 85.8206 -81301.6023 445.1206 0.0000 0.0000 24482.6868 -37078.6406 311.1292 -61561.3274 -36898.2274 310.2217 -197.6892 -157.5251 350048.5737 14.1025 15.2459 LDB: ============= START OF LOAD BALANCING ============== 57083.6 LDB: ============== END OF LOAD BALANCING =============== 57083.6 LDB: =============== DONE WITH MIGRATION ================ 57083.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57084 LDB: Largest compute 2527 load 0.042118 is 12.8% of average load 0.329711 LDB: Average compute 0.012468 is 3.8% of average load 0.329711 LDB: TIME 57084 LOAD: AVG 0.329711 MAX 0.352161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57084 LOAD: AVG 0.329711 MAX 0.352161 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57084 LOAD: AVG 0.329711 MAX 0.348711 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57084 LDB: =============== DONE WITH MIGRATION ================ 57084 Info: useSync: 1 useProxySync: 0 PRESSURE: 44587000 -184.111 76.2088 -116.734 76.2088 174.298 -94.1167 -116.734 -94.1167 -560.884 GPRESSURE: 44587000 -100.853 21.4337 97.2563 -51.6007 245.976 -94.8115 -92.7833 -65.5849 -630.299 PRESSAVG: 44587000 -6.59784 19.7388 -43.2416 19.7388 -27.1485 -41.0123 -43.2416 -41.0123 -4.28496 GPRESSAVG: 44587000 -6.69995 19.3325 -44.266 19.6303 -27.933 -41.9418 -41.5321 -42.1499 -3.73665 TIMING: 44587000 CPU: 57086.3, 0.00977518/step Wall: 57086.3, 0.00977518/step, 14.6981 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44587000 1883.4642 10487.8053 6835.9189 93.6796 -81673.4389 671.8221 0.0000 0.0000 24393.1693 -37307.5796 309.9916 -61700.7488 -37132.5936 309.8369 -190.2323 -161.7256 350236.1375 -12.6771 -12.7899 PRESSURE: 44587500 447.807 95.3224 78.3766 95.3224 718.852 -163.474 78.3766 -163.474 -60.504 GPRESSURE: 44587500 483.777 55.8699 89.0223 -29.9688 618.265 -18.0827 95.4149 -10.892 17.2722 PRESSAVG: 44587500 14.552 -80.1636 36.2459 -80.1636 -40.7366 42.3594 36.2459 42.3594 -1.57008 GPRESSAVG: 44587500 15.1821 -79.6625 37.3674 -82.074 -39.2272 43.1883 36.4512 43.5555 -2.09148 TIMING: 44587500 CPU: 57091.1, 0.00971717/step Wall: 57091.1, 0.00971717/step, 14.6095 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44587500 1863.2302 10431.6655 6841.6392 91.4445 -81512.2089 544.0489 0.0000 0.0000 24527.2381 -37212.9425 311.6953 -61740.1806 -37029.4767 308.8059 368.7184 373.1046 350132.3780 -9.2515 -8.7122 PRESSURE: 44588000 278.85 -31.1048 0.0520429 -31.1048 322.953 -78.4106 0.052043 -78.4106 226.034 GPRESSURE: 44588000 252.075 43.6617 -20.4858 -142.883 315.233 -171.164 111.532 179.736 250.235 PRESSAVG: 44588000 -24.5929 -29.5459 20.3514 -29.5459 79.8765 26.7662 20.3514 26.7662 -3.05303 GPRESSAVG: 44588000 -24.3451 -30.8981 22.5199 -29.3654 79.0034 27.7956 19.587 24.9626 -4.37428 TIMING: 44588000 CPU: 57096, 0.00974638/step Wall: 57096, 0.00974638/step, 14.6521 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44588000 1913.5226 10489.1739 6884.4619 95.5452 -81470.0673 612.7467 0.0000 0.0000 24224.3323 -37250.2847 307.8460 -61474.6169 -37081.2695 309.5521 275.9453 272.5143 348886.5608 17.4102 16.7613 LDB: ============= START OF LOAD BALANCING ============== 57099.2 LDB: ============== END OF LOAD BALANCING =============== 57099.2 LDB: =============== DONE WITH MIGRATION ================ 57099.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57099.6 LDB: Largest compute 77 load 0.043720 is 13.2% of average load 0.331116 LDB: Average compute 0.012484 is 3.8% of average load 0.331116 LDB: TIME 57099.6 LOAD: AVG 0.331116 MAX 0.354597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57099.6 LOAD: AVG 0.331116 MAX 0.354597 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57099.6 LOAD: AVG 0.331116 MAX 0.349978 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57099.6 LDB: =============== DONE WITH MIGRATION ================ 57099.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44588500 -126.627 38.3938 54.1699 38.3938 276.912 -191.849 54.1699 -191.849 246.183 GPRESSURE: 44588500 14.9906 45.3594 65.3255 -16.8554 362.795 -47.7199 2.8591 -255.981 143.489 PRESSAVG: 44588500 37.0969 -43.9175 10.4772 -43.9175 -37.2713 39.435 10.4772 39.435 21.9697 GPRESSAVG: 44588500 37.3792 -42.1063 11.2875 -43.7108 -36.8479 37.6549 11.8323 40.3719 22.0328 TIMING: 44588500 CPU: 57100.9, 0.00978265/step Wall: 57100.9, 0.00978265/step, 14.7052 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44588500 1879.0159 10352.1265 6923.2115 76.3734 -81458.7791 540.4471 0.0000 0.0000 24444.6454 -37242.9592 310.6457 -61687.6046 -37068.3966 310.1419 132.1557 173.7582 349143.6564 7.2651 7.5214 PRESSURE: 44589000 646.528 138.945 -82.2246 138.945 -36.5174 82.6035 -82.2246 82.6035 -143.618 GPRESSURE: 44589000 580.222 104.42 -36.8928 176.373 -150.677 138.478 -97.6627 -50.5544 60.1265 PRESSAVG: 44589000 118.196 -47.4728 -16.9169 -47.4728 -44.2482 -8.43145 -16.9169 -8.43145 -14.5385 GPRESSAVG: 44589000 116.205 -48.446 -17.3855 -48.0234 -41.6733 -9.74321 -17.5088 -9.45993 -12.7304 TIMING: 44589000 CPU: 57105.8, 0.00973052/step Wall: 57105.8, 0.00973052/step, 14.6255 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44589000 1914.5706 10425.6463 6908.3572 86.1630 -81332.6619 594.9573 0.0000 0.0000 24176.3828 -37226.5849 307.2366 -61402.9677 -37058.3608 309.4751 155.4641 163.2240 350662.6774 19.8030 20.6005 PRESSURE: 44589500 489.744 -117.796 49.7645 -117.796 143.009 -343.078 49.7645 -343.078 -187.578 GPRESSURE: 44589500 517.109 -166.463 156.318 -50.5 264.75 -374.08 49.527 -298.456 -240.682 PRESSAVG: 44589500 53.5456 6.63679 -20.1118 6.63679 -77.6214 -9.02706 -20.1118 -9.02706 12.2983 GPRESSAVG: 44589500 53.6857 5.43447 -18.8098 6.10253 -77.0547 -8.4388 -20.3703 -9.0757 11.8559 TIMING: 44589500 CPU: 57110.6, 0.00966692/step Wall: 57110.6, 0.00966692/step, 14.5286 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44589500 1903.0246 10379.2558 6928.7559 92.0572 -81647.7683 853.8305 0.0000 0.0000 24409.1897 -37081.6546 310.1952 -61490.8443 -36919.4218 309.1330 148.3916 180.3920 350090.5965 -3.9258 -3.8377 LDB: ============= START OF LOAD BALANCING ============== 57114.7 LDB: ============== END OF LOAD BALANCING =============== 57114.7 LDB: =============== DONE WITH MIGRATION ================ 57114.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57115.1 LDB: Largest compute 2522 load 0.044506 is 13.5% of average load 0.330612 LDB: Average compute 0.012463 is 3.8% of average load 0.330612 LDB: TIME 57115.1 LOAD: AVG 0.330612 MAX 0.352223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57115.1 LOAD: AVG 0.330612 MAX 0.352223 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57115.1 LOAD: AVG 0.330612 MAX 0.349654 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57115.1 LDB: =============== DONE WITH MIGRATION ================ 57115.1 Info: useSync: 1 useProxySync: 0 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 471.924 -20.8096 67.0011 -20.8096 217.646 -30.4821 67.0011 -30.4821 224.376 GPRESSURE: 44590000 454.849 56.2041 26.4523 0.834027 306.342 -44.0841 -31.3625 -72.3396 232.585 PRESSAVG: 44590000 -45.4283 4.02252 25.6433 4.02252 -6.5566 20.6221 25.6433 20.6221 -19.4014 GPRESSAVG: 44590000 -45.8876 3.51833 24.9948 3.29896 -7.19179 22.2358 25.8182 21.1811 -17.7317 TIMING: 44590000 CPU: 57115.5, 0.00979561/step Wall: 57115.5, 0.00979561/step, 14.7206 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44590000 1879.3913 10326.8606 6894.4107 99.9394 -81251.1675 642.3335 0.0000 0.0000 24601.1070 -36807.1251 312.6341 -61408.2321 -36628.0551 310.6559 304.6487 331.2589 351098.3421 -23.7955 -23.6037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44590000 PRESSURE: 44590500 -73.5911 -56.3495 -75.1651 -56.3495 -11.6045 115.75 -75.1651 115.75 223.631 GPRESSURE: 44590500 28.0261 -166.709 -116.426 -161.07 49.2535 -93.1957 -215.01 158.128 185.34 PRESSAVG: 44590500 6.03851 20.548 -26.9098 20.548 -11.3686 -45.853 -26.9098 -45.853 -5.23956 GPRESSAVG: 44590500 5.73037 20.0686 -25.6007 21.915 -12.654 -48.0614 -27.3497 -48.3558 -5.13923 TIMING: 44590500 CPU: 57120.4, 0.00979882/step Wall: 57120.4, 0.00979882/step, 14.7241 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44590500 1923.7849 10431.2471 6827.9839 89.7444 -81429.3550 755.4396 0.0000 0.0000 24394.5532 -37006.6020 310.0092 -61401.1552 -36821.7147 311.3444 46.1451 87.5398 350729.5697 -3.5232 -4.0209 PRESSURE: 44591000 572.911 103.74 -52.0266 103.74 1.02925 -255.031 -52.0266 -255.031 172.939 GPRESSURE: 44591000 560.094 -23.9083 -24.0935 93.0059 -30.9635 -277.46 12.075 -113.585 202.873 PRESSAVG: 44591000 -74.5386 1.3619 -35.645 1.3619 23.3947 15.9097 -35.645 15.9097 -49.8876 GPRESSAVG: 44591000 -75.1206 -1.25893 -35.0719 1.7217 24.1561 16.1948 -33.7478 18.3763 -51.3039 TIMING: 44591000 CPU: 57125.3, 0.00976001/step Wall: 57125.3, 0.00976001/step, 14.6644 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44591000 1881.4304 10461.6650 6906.3313 89.6331 -81443.1841 656.2889 0.0000 0.0000 24423.0908 -37024.7445 310.3718 -61447.8353 -36831.1861 309.8813 248.9597 244.0013 350051.9561 -33.6772 -34.0895 LDB: ============= START OF LOAD BALANCING ============== 57130.4 LDB: ============== END OF LOAD BALANCING =============== 57130.4 LDB: =============== DONE WITH MIGRATION ================ 57130.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57130.8 LDB: Largest compute 91 load 0.044413 is 13.4% of average load 0.331003 LDB: Average compute 0.012502 is 3.8% of average load 0.331003 LDB: TIME 57130.8 LOAD: AVG 0.331003 MAX 0.36204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57130.8 LOAD: AVG 0.331003 MAX 0.36204 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57130.8 LOAD: AVG 0.331003 MAX 0.348985 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57130.8 LDB: =============== DONE WITH MIGRATION ================ 57130.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44591500 111.133 -126.943 64.0336 -126.943 180.069 -24.6535 64.0336 -24.6535 227.465 GPRESSURE: 44591500 24.5326 -220.152 39.9833 21.811 271.06 51.8464 137.555 54.5537 237.104 PRESSAVG: 44591500 18.0435 -50.4202 -21.8666 -50.4202 16.8818 9.28052 -21.8666 9.28052 24.6682 GPRESSAVG: 44591500 19.8081 -49.7747 -22.3161 -50.9271 17.3898 9.41043 -23.4428 8.61413 25.3377 TIMING: 44591500 CPU: 57130.2, 0.00974578/step Wall: 57130.2, 0.00974578/step, 14.6417 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44591500 1888.1553 10459.0750 6800.3704 86.0428 -81361.3921 610.3448 0.0000 0.0000 24285.1158 -37232.2880 308.6184 -61517.4038 -37056.8271 309.7623 172.8888 177.5656 350782.4912 19.8645 20.8452 PRESSURE: 44592000 -44.2372 -1.7778 89.2831 -1.7778 14.5586 272.396 89.2831 272.396 -74.7876 GPRESSURE: 44592000 30.6143 -88.3785 100.74 178.994 -26.3913 204.624 124.798 317.952 -38.0216 PRESSAVG: 44592000 -20.1411 -11.6324 -23.5456 -11.6324 46.2127 -44.8648 -23.5456 -44.8648 26.6888 GPRESSAVG: 44592000 -18.3379 -12.3006 -22.3918 -11.4517 47.7997 -44.1815 -23.5583 -44.8835 25.7812 TIMING: 44592000 CPU: 57135, 0.00975193/step Wall: 57135, 0.00975193/step, 14.6496 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44592000 1852.1184 10456.7985 6832.0955 103.7405 -81445.7699 698.8479 0.0000 0.0000 24465.6728 -37036.4962 310.9130 -61502.1690 -36858.0485 310.0017 -34.8221 -11.2662 349839.6713 17.5868 18.4143 PRESSURE: 44592500 296.414 -105.731 -134.12 -105.731 -187.434 131.02 -134.12 131.02 -183.437 GPRESSURE: 44592500 303.81 -81.1552 -7.42621 -196.939 -312.405 -81.1949 -129.875 -123.536 -33.5807 PRESSAVG: 44592500 -30.9286 12.2319 9.27405 12.2319 55.0427 -21.5079 9.27405 -21.5079 6.11244 GPRESSAVG: 44592500 -30.7606 9.83771 7.58039 12.5726 54.3517 -20.9063 7.99239 -21.5877 6.9789 TIMING: 44592500 CPU: 57139.9, 0.00976868/step Wall: 57139.9, 0.00976868/step, 14.6734 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44592500 1894.1294 10389.2382 6813.2517 89.6930 -81547.2611 816.9238 0.0000 0.0000 24515.5009 -37028.5240 311.5462 -61544.0249 -36838.4890 309.1494 -24.8193 -14.0586 349901.1339 10.0755 10.1900 LDB: ============= START OF LOAD BALANCING ============== 57146 LDB: ============== END OF LOAD BALANCING =============== 57146 LDB: =============== DONE WITH MIGRATION ================ 57146 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57146.4 LDB: Largest compute 91 load 0.046214 is 14.0% of average load 0.329823 LDB: Average compute 0.012499 is 3.8% of average load 0.329823 LDB: TIME 57146.4 LOAD: AVG 0.329823 MAX 0.353739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57146.4 LOAD: AVG 0.329823 MAX 0.353739 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57146.4 LOAD: AVG 0.329823 MAX 0.348661 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57146.4 LDB: =============== DONE WITH MIGRATION ================ 57146.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44593000 -201.31 131.469 -253.852 131.469 203.407 -478.28 -253.852 -478.28 -98.0189 GPRESSURE: 44593000 -146.55 4.3369 -191.602 117.339 150.135 -358.157 -68.052 -382.789 -82.0255 PRESSAVG: 44593000 -7.78525 -43.691 -40.4432 -43.691 -5.15027 -2.2972 -40.4432 -2.2972 5.26719 GPRESSAVG: 44593000 -8.50084 -41.758 -38.9371 -43.3653 -4.73146 -3.40166 -38.2717 -0.783633 6.36628 TIMING: 44593000 CPU: 57144.8, 0.00974531/step Wall: 57144.8, 0.00974531/step, 14.6369 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44593000 1901.0579 10522.6298 6854.8351 88.9693 -81507.4197 726.8120 0.0000 0.0000 24428.5790 -36984.5367 310.4416 -61413.1157 -36808.9606 310.3434 -31.9740 -26.1467 349842.5944 -2.5561 -2.2887 PRESSURE: 44593500 -8.52385 11.611 184.738 11.611 -91.271 29.9704 184.738 29.9704 310.975 GPRESSURE: 44593500 -85.8613 129.688 194.249 -269.978 1.39173 -181.662 123.799 137.505 352.509 PRESSAVG: 44593500 -13.6341 13.8652 20.3223 13.8652 -39.4373 -7.47854 20.3223 -7.47854 -6.06631 GPRESSAVG: 44593500 -11.5955 15.0035 21.2397 13.7232 -40.8111 -6.71705 19.8353 -8.66122 -5.2938 TIMING: 44593500 CPU: 57149.6, 0.00971587/step Wall: 57149.6, 0.00971587/step, 14.5914 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44593500 1913.2322 10538.7857 6816.9225 81.7232 -81259.6735 597.2979 0.0000 0.0000 24620.3690 -36691.3431 312.8789 -61311.7121 -36507.1711 310.8548 70.3933 89.3464 350953.5089 -19.7126 -19.2335 PRESSURE: 44594000 -88.7452 234.425 60.7801 234.425 79.3561 227.418 60.7801 227.418 -207.7 GPRESSURE: 44594000 43.4684 113.509 2.57853 294.468 -54.4066 346.875 182.752 102.895 -161.718 PRESSAVG: 44594000 -48.9863 50.9276 19.1124 50.9276 9.2848 6.18146 19.1124 6.18146 -23.8851 GPRESSAVG: 44594000 -49.6303 48.8274 19.2026 50.7284 9.2469 6.23128 18.5394 6.92385 -22.2487 TIMING: 44594000 CPU: 57154.5, 0.0096937/step Wall: 57154.5, 0.0096937/step, 14.5567 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44594000 1963.3908 10437.4456 6847.5178 78.1152 -81187.7046 576.7917 0.0000 0.0000 24389.6358 -36894.8078 309.9467 -61284.4436 -36724.1249 309.4791 -72.3629 -57.5521 351502.6234 -21.1955 -20.8774 PRESSURE: 44594500 -332.434 239.579 -461.771 239.579 -381.784 -29.616 -461.771 -29.616 -574.73 GPRESSURE: 44594500 -381.875 336.75 -414.561 214.146 -346.19 -168.091 -423.362 -165.84 -522.59 PRESSAVG: 44594500 -34.4049 -49.2069 18.4173 -49.2069 33.4118 -23.401 18.4173 -23.401 -16.1512 GPRESSAVG: 44594500 -34.4467 -47.8653 19.0853 -49.069 34.2313 -24.1697 17.9731 -23.8388 -18.3209 TIMING: 44594500 CPU: 57159.3, 0.00970037/step Wall: 57159.3, 0.00970037/step, 14.5654 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44594500 1917.5190 10373.4013 6847.6511 107.4664 -81476.4206 663.1444 0.0000 0.0000 24351.6747 -37215.5636 309.4643 -61567.2383 -37052.0812 309.7120 -429.6495 -416.8848 351205.5645 -5.7148 -6.1788 LDB: ============= START OF LOAD BALANCING ============== 57161.5 LDB: ============== END OF LOAD BALANCING =============== 57161.5 LDB: =============== DONE WITH MIGRATION ================ 57161.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57161.9 LDB: Largest compute 98 load 0.041342 is 12.5% of average load 0.329611 LDB: Average compute 0.012449 is 3.8% of average load 0.329611 LDB: TIME 57161.9 LOAD: AVG 0.329611 MAX 0.353188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57161.9 LOAD: AVG 0.329611 MAX 0.353188 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57161.9 LOAD: AVG 0.329611 MAX 0.348437 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57161.9 LDB: =============== DONE WITH MIGRATION ================ 57161.9 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 WRITING VELOCITIES TO RESTART FILE AT STEP 44595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44595000 219.683 136.436 165.868 136.436 207.722 53.8283 165.868 53.8283 -94.6537 GPRESSURE: 44595000 235.731 -61.3571 211.159 137.905 216.336 196.501 109.602 -9.7771 -66.3388 PRESSAVG: 44595000 -26.1625 -8.82329 -51.245 -8.82329 0.650162 42.953 -51.245 42.953 -1.17192 GPRESSAVG: 44595000 -24.5916 -11.4629 -52.1033 -6.81715 1.99058 43.9469 -49.1054 42.6077 -3.1248 TIMING: 44595000 CPU: 57164.2, 0.0097727/step Wall: 57164.2, 0.0097727/step, 14.6726 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44595000 1912.4170 10496.8017 6879.7855 84.9011 -81535.7813 667.7599 0.0000 0.0000 24206.7253 -37287.3908 307.6222 -61494.1161 -37121.2526 309.6003 110.9170 128.5760 350308.3494 -8.8947 -8.5753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44595000 PRESSURE: 44595500 90.5499 261.141 -544.901 261.141 -177.704 -151.811 -544.901 -151.811 103.634 GPRESSURE: 44595500 62.9669 275.811 -463.723 239.375 7.0497 -58.6351 -389.332 -275.282 40.116 PRESSAVG: 44595500 -31.682 -19.9847 -24.7577 -19.9847 46.6967 25.2486 -24.7577 25.2486 16.9184 GPRESSAVG: 44595500 -31.4722 -19.1537 -21.6936 -22.003 45.528 24.3314 -23.9147 25.9094 16.873 TIMING: 44595500 CPU: 57169.1, 0.00973423/step Wall: 57169.1, 0.00973423/step, 14.6135 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44595500 1889.7196 10443.3494 6881.1359 99.2219 -81527.5632 770.6776 0.0000 0.0000 24590.2919 -36853.1669 312.4966 -61443.4588 -36670.6806 310.4322 5.4933 36.7109 348726.6953 10.6444 10.3096 PRESSURE: 44596000 -91.3467 -70.8329 -19.7973 -70.8329 34.3634 92.7972 -19.7973 92.7972 343.626 GPRESSURE: 44596000 -91.0153 44.32 -46.7978 -66.8942 162.406 28.6823 177.337 -15.9548 299.393 PRESSAVG: 44596000 6.08774 -0.703968 -10.1018 -0.703968 19.5277 7.71175 -10.1018 7.71175 -1.79975 GPRESSAVG: 44596000 6.35765 -1.48448 -10.9711 -0.408665 19.6446 6.20411 -10.482 9.09574 -1.48973 TIMING: 44596000 CPU: 57174, 0.00974688/step Wall: 57174, 0.00974688/step, 14.6311 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44596000 1931.2689 10644.8558 6857.6260 84.4439 -81296.7376 496.4592 0.0000 0.0000 24409.3358 -36872.7480 310.1970 -61282.0838 -36693.3777 311.2866 95.5476 123.5948 349593.1004 7.9386 8.1708 LDB: ============= START OF LOAD BALANCING ============== 57177.1 LDB: ============== END OF LOAD BALANCING =============== 57177.1 LDB: =============== DONE WITH MIGRATION ================ 57177.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57177.5 LDB: Largest compute 694 load 0.043692 is 13.3% of average load 0.329646 LDB: Average compute 0.012492 is 3.8% of average load 0.329646 LDB: TIME 57177.5 LOAD: AVG 0.329646 MAX 0.355865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57177.5 LOAD: AVG 0.329646 MAX 0.355865 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57177.5 LOAD: AVG 0.329646 MAX 0.34896 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57177.5 LDB: =============== DONE WITH MIGRATION ================ 57177.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44596500 251.382 -8.41564 116.37 -8.41564 510.196 -152.03 116.37 -152.03 354.72 GPRESSURE: 44596500 247.753 -262.908 67.6155 127.258 590.319 -129.248 99.6277 -165.176 376.62 PRESSAVG: 44596500 17.2067 -2.13526 -6.99128 -2.13526 -29.1573 17.28 -6.99128 17.28 5.64494 GPRESSAVG: 44596500 17.8632 -2.75385 -7.95254 -1.41361 -29.7253 19.1654 -6.85139 16.7899 6.45713 TIMING: 44596500 CPU: 57178.9, 0.00977157/step Wall: 57178.9, 0.00977157/step, 14.6669 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44596500 1908.1045 10430.8913 6885.4651 92.4307 -81342.1161 533.6786 0.0000 0.0000 24325.6934 -37165.8525 309.1341 -61491.5459 -36986.4118 310.8428 372.0995 404.8975 349135.3410 -2.1019 -1.8016 PRESSURE: 44597000 -215.09 -72.134 -48.9902 -72.134 413.542 -240.256 -48.9902 -240.256 286.053 GPRESSURE: 44597000 -235.919 -142.373 -33.1609 -33.3192 435.09 -267.63 -48.2132 -141.428 309.88 PRESSAVG: 44597000 -69.0363 -34.7423 29.5587 -34.7423 47.3212 -10.9166 29.5587 -10.9166 10.7184 GPRESSAVG: 44597000 -67.8372 -32.7116 30.744 -33.7402 48.448 -12.4778 29.6932 -12.2381 10.6222 TIMING: 44597000 CPU: 57183.7, 0.00971221/step Wall: 57183.7, 0.00971221/step, 14.5764 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44597000 2009.1478 10523.8589 6867.3041 102.9504 -81524.7076 734.2296 0.0000 0.0000 24375.7036 -36911.5131 309.7696 -61287.2167 -36735.6887 310.6919 161.5018 169.6837 349772.2985 -3.6656 -2.9223 PRESSURE: 44597500 -144.836 93.1779 -262.02 93.1779 326.053 202.492 -262.02 202.492 174.714 GPRESSURE: 44597500 -233.283 103.204 -348.236 75.2963 372.007 353.827 -157.399 155.199 283.417 PRESSAVG: 44597500 -41.3892 2.87982 -37.2416 2.87982 54.9919 -0.000325142 -37.2416 -0.000325178 -14.394 GPRESSAVG: 44597500 -42.4961 3.14733 -36.3682 3.50265 53.272 1.19803 -34.4265 -0.312247 -13.5807 TIMING: 44597500 CPU: 57188.6, 0.00969715/step Wall: 57188.6, 0.00969715/step, 14.5525 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44597500 1878.6161 10495.1150 6934.4257 93.5074 -81167.2545 537.0242 0.0000 0.0000 24514.9915 -36713.5746 311.5397 -61228.5661 -36538.2235 311.8208 118.6439 140.7139 349608.5936 -0.2638 -0.9349 LDB: ============= START OF LOAD BALANCING ============== 57192.7 LDB: ============== END OF LOAD BALANCING =============== 57192.7 LDB: =============== DONE WITH MIGRATION ================ 57192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57193.1 LDB: Largest compute 2522 load 0.041478 is 12.5% of average load 0.330531 LDB: Average compute 0.012449 is 3.8% of average load 0.330531 LDB: TIME 57193.1 LOAD: AVG 0.330531 MAX 0.354335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57193.1 LOAD: AVG 0.330531 MAX 0.354335 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57193.1 LOAD: AVG 0.330531 MAX 0.3497 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57193.1 LDB: =============== DONE WITH MIGRATION ================ 57193.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44598000 -74.257 -151.576 -193.963 -151.576 -553.259 97.2215 -193.963 97.2215 253.121 GPRESSURE: 44598000 -71.3811 -168.435 -252.701 2.33391 -459.054 12.7324 -341.076 224.596 201.414 PRESSAVG: 44598000 -14.2396 -20.7253 1.77049 -20.7253 7.36105 64.1205 1.77049 64.1205 24.3685 GPRESSAVG: 44598000 -15.2362 -19.651 1.85844 -22.8505 7.53076 63.2574 2.32528 65.0458 24.2974 TIMING: 44598000 CPU: 57193.4, 0.00971081/step Wall: 57193.4, 0.00971081/step, 14.5716 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44598000 1919.8545 10483.2272 6939.7887 98.6862 -81244.7179 626.3150 0.0000 0.0000 24354.1302 -36822.7161 309.4955 -61176.8463 -36646.7888 311.2384 -124.7982 -109.6739 351755.2430 5.8300 5.5307 PRESSURE: 44598500 -230.164 35.2016 -164.12 35.2016 -197.551 -384.068 -164.12 -384.068 -571.403 GPRESSURE: 44598500 -193.006 -201.866 -211.018 192.299 -90.9411 -241.537 -79.8174 -413.501 -652.104 PRESSAVG: 44598500 28.687 4.26681 -46.8301 4.26681 -73.9397 15.096 -46.8301 15.096 -17.512 GPRESSAVG: 44598500 27.959 5.02434 -47.9622 4.58512 -72.1078 15.1816 -47.1136 15.9048 -18.3835 TIMING: 44598500 CPU: 57198.2, 0.00966304/step Wall: 57198.2, 0.00966304/step, 14.4986 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44598500 1893.2570 10337.8918 6873.1571 89.6721 -81672.1396 639.9577 0.0000 0.0000 24629.9531 -37208.2507 313.0006 -61838.2038 -37021.0502 310.7872 -333.0392 -312.0169 349525.3611 -20.9216 -20.8441 PRESSURE: 44599000 -201.931 -292.352 -12.8332 -292.352 -300.461 -183.53 -12.8332 -183.53 65.3716 GPRESSURE: 44599000 -255.707 -139.318 76.8256 -180.939 -297.648 -161.902 -38.386 -419.562 136.022 PRESSAVG: 44599000 1.69176 21.4262 -47.6872 21.4262 84.1246 -11.8308 -47.6872 -11.8308 -16.1673 GPRESSAVG: 44599000 -0.537165 20.9577 -46.434 21.1927 84.2224 -11.7823 -46.6715 -11.2538 -16.9319 TIMING: 44599000 CPU: 57203.1, 0.00974989/step Wall: 57203.1, 0.00974989/step, 14.6275 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44599000 1919.0198 10405.7097 6906.9823 90.4841 -81486.7045 514.8373 0.0000 0.0000 24368.0575 -37281.6139 309.6724 -61649.6714 -37103.8610 310.4200 -145.6735 -139.1111 349498.8520 23.2163 22.2511 LDB: ============= START OF LOAD BALANCING ============== 57208.2 LDB: ============== END OF LOAD BALANCING =============== 57208.2 LDB: =============== DONE WITH MIGRATION ================ 57208.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57208.6 LDB: Largest compute 77 load 0.040559 is 12.3% of average load 0.330905 LDB: Average compute 0.012462 is 3.8% of average load 0.330905 LDB: TIME 57208.6 LOAD: AVG 0.330905 MAX 0.353103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57208.6 LOAD: AVG 0.330905 MAX 0.353103 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57208.6 LOAD: AVG 0.330905 MAX 0.350104 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57208.6 LDB: =============== DONE WITH MIGRATION ================ 57208.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44599500 -645.104 126.428 44.015 126.428 -548.362 58.1308 44.015 58.1308 -225.226 GPRESSURE: 44599500 -642.682 -14.0946 -101.158 -51.9132 -418.01 178.733 196.026 181.929 -310.068 PRESSAVG: 44599500 -64.0905 40.7093 -10.8142 40.7093 69.7135 -24.0117 -10.8142 -24.0117 15.875 GPRESSAVG: 44599500 -63.2222 39.9684 -9.87756 40.639 68.8222 -24.3437 -10.9706 -25.1216 14.6411 TIMING: 44599500 CPU: 57208, 0.0098055/step Wall: 57208, 0.0098055/step, 14.7096 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44599500 1936.6186 10593.0247 6825.6459 82.0730 -81400.2231 542.4138 0.0000 0.0000 24180.1749 -37240.2722 307.2848 -61420.4470 -37063.6616 309.7854 -472.8972 -456.9198 350449.9673 7.1660 6.7470 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 -468.693 -263.685 50.4213 -263.685 174.728 324.085 50.4213 324.085 -68.5344 GPRESSURE: 44600000 -336.225 -214.612 76.7996 -67.4822 160.888 330.012 135.404 243.698 -132.281 PRESSAVG: 44600000 -39.3775 21.5119 27.5101 21.5119 47.0716 20.9941 27.5101 20.9941 -6.74843 GPRESSAVG: 44600000 -39.8089 21.2222 24.4708 22.6658 47.2536 21.715 27.3542 21.4747 -6.49515 TIMING: 44600000 CPU: 57212.9, 0.00980898/step Wall: 57212.9, 0.00980898/step, 14.7135 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44600000 1910.8631 10403.4262 6889.9080 89.2597 -81765.5060 714.5334 0.0000 0.0000 24279.7902 -37477.7255 308.5507 -61757.5157 -37301.0993 308.6661 -120.8333 -102.5394 348922.1390 0.3152 0.3165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44600000 PRESSURE: 44600500 -369.716 115.392 -145.127 115.392 -184.099 -60.5679 -145.127 -60.5679 -459.836 GPRESSURE: 44600500 -347.106 167.366 -196.684 243.708 -64.2409 -76.9559 -42.4658 -226.441 -498.99 PRESSAVG: 44600500 -26.992 19.1807 4.27147 19.1807 12.7729 -15.3004 4.27147 -15.3004 -10.4042 GPRESSAVG: 44600500 -27.2415 19.7947 5.52735 18.3148 13.1744 -17.1021 2.25357 -15.7551 -8.84662 TIMING: 44600500 CPU: 57217.8, 0.00975313/step Wall: 57217.8, 0.00975313/step, 14.6283 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44600500 1918.8877 10459.8042 6822.9995 94.6125 -81687.1275 727.6145 0.0000 0.0000 24500.0920 -37163.1170 311.3504 -61663.2090 -36990.8794 309.1584 -337.8836 -303.4458 351122.3043 -8.2078 -7.6379 LDB: ============= START OF LOAD BALANCING ============== 57223.9 LDB: ============== END OF LOAD BALANCING =============== 57223.9 LDB: =============== DONE WITH MIGRATION ================ 57223.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57224.3 LDB: Largest compute 2522 load 0.042616 is 12.9% of average load 0.329853 LDB: Average compute 0.012489 is 3.8% of average load 0.329853 LDB: TIME 57224.3 LOAD: AVG 0.329853 MAX 0.355639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57224.3 LOAD: AVG 0.329853 MAX 0.355639 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57224.3 LOAD: AVG 0.329853 MAX 0.349083 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57224.3 LDB: =============== DONE WITH MIGRATION ================ 57224.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44601000 -362.414 183.974 -304.102 183.974 -85.4328 212.717 -304.102 212.717 -221.101 GPRESSURE: 44601000 -237.213 71.2482 -435.729 11.5955 -11.8871 155.452 -110.083 219.651 -347.342 PRESSAVG: 44601000 2.21564 15.1147 -32.5313 15.1147 31.7862 -33.8612 -32.5313 -33.8612 -24.2546 GPRESSAVG: 44601000 2.05641 14.5959 -32.4883 13.5797 31.3515 -34.3413 -33.0389 -32.2969 -24.1976 TIMING: 44601000 CPU: 57222.7, 0.0097313/step Wall: 57222.7, 0.0097313/step, 14.5942 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44601000 1882.3302 10408.1222 6851.2753 89.4379 -81447.2439 627.2611 0.0000 0.0000 24305.9118 -37282.9054 308.8827 -61588.8172 -37106.5160 310.0423 -222.9827 -198.8140 350099.2202 3.2491 3.0701 PRESSURE: 44601500 -401.648 -258.589 22.4392 -258.589 -107.882 -267.757 22.4392 -267.757 -65.6142 GPRESSURE: 44601500 -407.216 -200.523 85.6851 -324.838 -19.1533 -236.323 -157.758 -121.73 -135.988 PRESSAVG: 44601500 -62.3112 -44.1399 -1.3011 -44.1399 54.3058 -8.60955 -1.3011 -8.60955 -13.8759 GPRESSAVG: 44601500 -64.1631 -42.7858 -0.373715 -43.3617 53.066 -8.47778 -0.483083 -10.4605 -12.3451 TIMING: 44601500 CPU: 57227.5, 0.00971047/step Wall: 57227.5, 0.00971047/step, 14.5617 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44601500 1955.1531 10466.3211 6884.6445 74.7149 -81130.5045 338.7657 0.0000 0.0000 24405.6865 -37005.2187 310.1506 -61410.9051 -36825.8096 310.8177 -191.7149 -187.4524 349652.0904 -7.2938 -7.8140 PRESSURE: 44602000 298.417 158.414 -9.56151 158.414 -52.5041 -76.6217 -9.56151 -76.6217 -95.8148 GPRESSURE: 44602000 273.853 278.005 -2.47441 95.8366 -6.97843 -90.0222 112.536 -213.561 -60.5916 PRESSAVG: 44602000 -29.0357 -9.96788 7.45964 -9.96788 10.9814 11.4487 7.45964 11.4487 18.357 GPRESSAVG: 44602000 -30.0685 -11.0811 5.01535 -9.37419 10.283 11.9185 8.88818 11.354 18.8896 TIMING: 44602000 CPU: 57232.4, 0.00974903/step Wall: 57232.4, 0.00974903/step, 14.6181 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44602000 1802.5982 10386.4608 6885.3470 91.8703 -81687.1221 872.7824 0.0000 0.0000 24342.0710 -37305.9924 309.3422 -61648.0634 -37121.3604 309.5832 50.0328 68.7609 350321.5345 0.1009 -0.2986 PRESSURE: 44602500 -80.4442 -24.5438 -198.246 -24.5438 175.469 132.043 -198.246 132.043 122.193 GPRESSURE: 44602500 103.592 137.314 -112.162 -28.5717 135.547 161.881 -50.1692 62.6446 -13.6048 PRESSAVG: 44602500 -47.737 4.84023 13.7244 4.84023 1.5151 38.3868 13.7244 38.3868 -12.5525 GPRESSAVG: 44602500 -48.091 2.76799 16.1125 3.83725 0.879496 37.9067 14.4185 37.2688 -13.9495 TIMING: 44602500 CPU: 57237.3, 0.00973006/step Wall: 57237.3, 0.00973006/step, 14.5883 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44602500 1952.8657 10441.7771 6887.5924 96.0713 -81064.9342 423.4464 0.0000 0.0000 24315.4820 -36947.6992 309.0043 -61263.1813 -36778.7846 309.5048 72.4059 75.1780 351405.1237 -19.5915 -20.3870 LDB: ============= START OF LOAD BALANCING ============== 57239.5 LDB: ============== END OF LOAD BALANCING =============== 57239.5 LDB: =============== DONE WITH MIGRATION ================ 57239.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57239.8 LDB: Largest compute 100 load 0.040899 is 12.4% of average load 0.329788 LDB: Average compute 0.012417 is 3.8% of average load 0.329788 LDB: TIME 57239.8 LOAD: AVG 0.329788 MAX 0.352638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57239.9 LOAD: AVG 0.329788 MAX 0.352638 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57239.9 LOAD: AVG 0.329788 MAX 0.348923 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57239.9 LDB: =============== DONE WITH MIGRATION ================ 57239.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44603000 -246.739 -186.039 286.477 -186.039 -26.5126 129.798 286.477 129.798 -56.7292 GPRESSURE: 44603000 -171.535 17.419 319.421 -122.864 -5.25656 -1.71327 259.831 133.639 -102.979 PRESSAVG: 44603000 -104.436 -14.5843 12.2292 -14.5843 86.3073 44.0294 12.2292 44.0294 11.8619 GPRESSAVG: 44603000 -105.172 -16.468 11.9264 -17.5988 87.1462 42.2073 11.8335 42.5323 12.41 TIMING: 44603000 CPU: 57242.2, 0.00984526/step Wall: 57242.2, 0.00984526/step, 14.7597 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44603000 1949.2137 10496.6812 6889.9404 93.0317 -81453.1793 685.7630 0.0000 0.0000 24346.3814 -36992.1679 309.3970 -61338.5492 -36812.4426 310.4039 -109.9935 -93.2571 349860.8908 -2.0888 -1.8719 PRESSURE: 44603500 604.423 22.2166 -124.371 22.2166 352.283 277.043 -124.371 277.043 -6.51208 GPRESSURE: 44603500 566.513 54.7347 85.0295 62.408 485.532 -48.0895 -241.086 353.96 -54.654 PRESSAVG: 44603500 -38.646 -2.09112 -39.2295 -2.09112 53.8461 -17.1556 -39.2295 -17.1556 -3.37597 GPRESSAVG: 44603500 -39.4762 -1.90173 -40.3592 -0.95238 53.2718 -18.5608 -37.6682 -19.2122 -3.23141 TIMING: 44603500 CPU: 57247.1, 0.00977693/step Wall: 57247.1, 0.00977693/step, 14.6559 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44603500 1914.9775 10543.1456 6911.9721 90.1473 -81562.9789 725.6157 0.0000 0.0000 24501.1285 -36875.9922 311.3635 -61377.1207 -36694.0008 311.6594 316.7314 332.4635 349884.8253 3.9414 3.5214 PRESSURE: 44604000 -450.873 -243.563 -73.2633 -243.563 -305.705 -221.977 -73.2633 -221.977 59.6782 GPRESSURE: 44604000 -456.999 -205.168 -61.8912 -314.475 -262.5 -218.7 74.3281 -211.161 80.9046 PRESSAVG: 44604000 -65.9796 45.1077 -45.9776 45.1077 125.009 -29.7184 -45.9776 -29.7184 -10.8965 GPRESSAVG: 44604000 -69.1095 45.406 -45.7733 43.0488 123.921 -29.4044 -44.0554 -27.365 -11.7911 TIMING: 44604000 CPU: 57252, 0.0097815/step Wall: 57252, 0.0097815/step, 14.6614 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44604000 1882.9676 10486.2476 6916.8468 82.7669 -81087.5947 416.2004 0.0000 0.0000 24558.0433 -36744.5221 312.0868 -61302.5654 -36568.0197 311.2200 -232.2998 -212.8649 349564.1021 16.0443 14.3402 LDB: ============= START OF LOAD BALANCING ============== 57255.1 LDB: ============== END OF LOAD BALANCING =============== 57255.1 LDB: =============== DONE WITH MIGRATION ================ 57255.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57255.5 LDB: Largest compute 2522 load 0.042501 is 12.8% of average load 0.331093 LDB: Average compute 0.012503 is 3.8% of average load 0.331093 LDB: TIME 57255.5 LOAD: AVG 0.331093 MAX 0.36363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57255.5 LOAD: AVG 0.331093 MAX 0.36363 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57255.5 LOAD: AVG 0.331093 MAX 0.349497 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57255.5 LDB: =============== DONE WITH MIGRATION ================ 57255.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44604500 321.986 235.876 202.425 235.876 556.913 -90.6294 202.425 -90.6294 623.393 GPRESSURE: 44604500 413.006 277.189 130.359 188.534 467.602 -107.899 138.839 -177.459 567.108 PRESSAVG: 44604500 -18.0594 -2.85877 -2.39907 -2.85877 6.73542 14.5106 -2.39907 14.5106 23.4985 GPRESSAVG: 44604500 -16.5331 -4.17401 -1.70246 -3.00843 6.32926 15.4873 -1.45507 14.1353 22.6469 TIMING: 44604500 CPU: 57256.8, 0.00976045/step Wall: 57256.8, 0.00976045/step, 14.6285 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44604500 1913.2533 10557.7713 6892.3243 93.2688 -81596.3673 745.2393 0.0000 0.0000 24591.1607 -36803.3497 312.5077 -61394.5103 -36640.2312 310.9411 500.7637 482.5718 349243.3791 4.0581 4.1477 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 -177.728 133.494 436.737 133.494 498.801 20.3656 436.737 20.3656 179.222 GPRESSURE: 44605000 -164.955 108.283 367.957 223.469 671.799 -1.86618 380.88 24.4701 108.259 PRESSAVG: 44605000 -64.1282 -6.51254 -28.1688 -6.51254 63.4707 74.9074 -28.1688 74.9074 -2.74465 GPRESSAVG: 44605000 -64.2103 -6.92769 -28.8875 -4.63979 64.9078 74.3712 -27.9997 75.9081 -3.86288 TIMING: 44605000 CPU: 57261.7, 0.00968876/step Wall: 57261.7, 0.00968876/step, 14.5197 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44605000 1938.6870 10539.5737 6889.3660 87.8940 -81205.3342 553.1669 0.0000 0.0000 24356.4034 -36840.2431 309.5243 -61196.6465 -36665.4277 311.8011 166.7649 205.0342 350247.0341 -1.1340 -1.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44605000 PRESSURE: 44605500 -523.212 0.303343 399.21 0.303343 894.732 107.839 399.21 107.839 -165.058 GPRESSURE: 44605500 -434.788 28.2026 422.142 90.8498 840.001 86.0597 199.037 115.556 -179.227 PRESSAVG: 44605500 -67.2572 7.3864 13.3938 7.3864 75.4427 37.9312 13.3938 37.9312 -5.57323 GPRESSAVG: 44605500 -69.4473 7.30385 14.1036 5.80366 76.0884 38.5636 14.8834 37.2238 -5.57279 TIMING: 44605500 CPU: 57266.6, 0.00975723/step Wall: 57266.6, 0.00975723/step, 14.6209 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44605500 1842.6159 10481.2022 6914.3756 97.0060 -81291.8614 516.2015 0.0000 0.0000 24513.5663 -36926.8940 311.5216 -61440.4603 -36749.8450 311.2987 68.8204 75.3287 349224.8052 0.8707 0.3561 LDB: ============= START OF LOAD BALANCING ============== 57270.7 LDB: ============== END OF LOAD BALANCING =============== 57270.7 LDB: =============== DONE WITH MIGRATION ================ 57270.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57271.1 LDB: Largest compute 100 load 0.043983 is 13.3% of average load 0.329712 LDB: Average compute 0.012448 is 3.8% of average load 0.329712 LDB: TIME 57271.1 LOAD: AVG 0.329712 MAX 0.352274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57271.1 LOAD: AVG 0.329712 MAX 0.352274 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57271.1 LOAD: AVG 0.329712 MAX 0.349191 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57271.1 LDB: =============== DONE WITH MIGRATION ================ 57271.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44606000 -196.233 -168.808 -32.5359 -168.808 -89.4849 -66.3978 -32.5359 -66.3978 -260.858 GPRESSURE: 44606000 -210.085 -58.2236 147.374 -230.364 13.5986 13.5942 -133.384 -95.4822 -325.31 PRESSAVG: 44606000 -43.1909 -31.3842 11.1455 -31.3842 29.0214 37.3379 11.1455 37.3379 -4.36749 GPRESSAVG: 44606000 -43.4805 -32.3008 11.8973 -31.6223 29.4889 37.2449 11.8894 36.0261 -4.95626 TIMING: 44606000 CPU: 57271.5, 0.00976142/step Wall: 57271.5, 0.00976142/step, 14.6259 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44606000 1943.8796 10542.5663 6919.5554 85.7174 -81317.0227 454.0945 0.0000 0.0000 24401.2330 -36969.9765 310.0940 -61371.2095 -36786.6965 311.1956 -182.1922 -173.9322 351001.2454 -6.1790 -6.3159 PRESSURE: 44606500 658.392 -47.404 321.075 -47.404 128.655 15.0227 321.075 15.0227 242.047 GPRESSURE: 44606500 591.914 11.0077 415.326 44.7133 208.883 45.3183 318.281 -90.3601 339.166 PRESSAVG: 44606500 50.9873 -43.669 4.01074 -43.669 9.98696 -0.775243 4.01074 -0.775243 10.6629 GPRESSAVG: 44606500 50.6489 -44.7811 4.63031 -44.9955 8.51387 -1.18148 4.78311 -0.250673 10.2957 TIMING: 44606500 CPU: 57276.3, 0.00975076/step Wall: 57276.3, 0.00975076/step, 14.6085 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44606500 1954.5544 10373.2783 6893.9149 82.7954 -81262.7624 571.2739 0.0000 0.0000 24297.6724 -37089.2732 308.7780 -61386.9456 -36916.8917 310.5412 343.0312 379.9873 350458.8900 23.8790 23.1528 PRESSURE: 44607000 -25.0776 -260.475 203.048 -260.475 73.4832 221.41 203.048 221.41 -39.1414 GPRESSURE: 44607000 45.9073 -303.6 55.8838 -289.533 157.978 184.726 28.4857 196.966 -75.5962 PRESSAVG: 44607000 1.2384 -1.59052 -22.4853 -1.59052 2.25666 26.5106 -22.4853 26.5106 -6.616 GPRESSAVG: 44607000 3.29229 -2.56216 -24.2715 0.738044 4.0076 26.9822 -23.3621 23.909 -7.19916 TIMING: 44607000 CPU: 57281.2, 0.00974416/step Wall: 57281.2, 0.00974416/step, 14.5973 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44607000 1952.6908 10440.5767 6932.9416 94.6135 -81587.5494 803.7389 0.0000 0.0000 24503.3797 -36859.6081 311.3921 -61362.9878 -36672.5233 311.4321 3.0881 42.7631 351191.6415 -1.0403 0.0336 LDB: ============= START OF LOAD BALANCING ============== 57286.3 LDB: ============== END OF LOAD BALANCING =============== 57286.3 LDB: =============== DONE WITH MIGRATION ================ 57286.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57286.7 LDB: Largest compute 2522 load 0.043974 is 13.3% of average load 0.331397 LDB: Average compute 0.012466 is 3.8% of average load 0.331397 LDB: TIME 57286.7 LOAD: AVG 0.331397 MAX 0.371658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57286.7 LOAD: AVG 0.331397 MAX 0.371658 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57286.7 LOAD: AVG 0.331397 MAX 0.350512 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57286.7 LDB: =============== DONE WITH MIGRATION ================ 57286.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44607500 53.1978 88.7835 384.86 88.7835 0.76621 188.358 384.86 188.358 122.561 GPRESSURE: 44607500 138.029 149.47 355.052 122.653 -63.8813 -10.4581 310.816 241.719 197.385 PRESSAVG: 44607500 25.1285 -50.5286 -14.4161 -50.5286 37.0173 2.48326 -14.4161 2.48326 13.6444 GPRESSAVG: 44607500 25.3556 -52.5461 -13.4391 -50.3742 36.1216 1.03318 -13.3569 3.56179 14.4135 TIMING: 44607500 CPU: 57286.1, 0.00976884/step Wall: 57286.1, 0.00976884/step, 14.6329 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44607500 1911.4816 10574.4975 6929.7340 85.8610 -81455.0319 724.3383 0.0000 0.0000 24653.5951 -36575.5244 313.3011 -61229.1196 -36393.5183 311.5191 58.8418 90.5108 351102.4647 25.2634 25.2969 PRESSURE: 44608000 -355.908 -17.1204 -64.2484 -17.1204 -64.3753 109.88 -64.2484 109.88 -200.721 GPRESSURE: 44608000 -239.673 -30.0924 22.3858 -178.459 -88.6831 14.979 -257.107 71.8376 -234.758 PRESSAVG: 44608000 36.5752 -17.7337 -5.9399 -17.7337 -9.03045 17.0116 -5.9399 17.0116 -25.7368 GPRESSAVG: 44608000 36.3649 -17.5069 -5.38458 -18.1777 -7.92208 16.56 -7.39373 18.1312 -26.0542 TIMING: 44608000 CPU: 57291, 0.00975774/step Wall: 57291, 0.00975774/step, 14.6149 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44608000 1932.5761 10498.8708 6830.1607 86.0734 -81113.2109 430.5402 0.0000 0.0000 24439.6061 -36895.3837 310.5817 -61334.9898 -36708.1856 312.0359 -207.0014 -187.7047 350785.2910 0.6026 0.7962 PRESSURE: 44608500 22.4486 21.9646 -27.6189 21.9646 498.832 33.2127 -27.6189 33.2127 95.6522 GPRESSURE: 44608500 130.633 -69.0383 -109.818 178.291 465.323 73.121 -60.0536 -33.5856 86.8869 PRESSAVG: 44608500 40.8722 8.57243 -12.0082 8.57243 23.0669 -23.8153 -12.0082 -23.8153 3.35663 GPRESSAVG: 44608500 41.0949 7.31792 -9.42133 9.90177 24.3826 -23.3236 -12.9795 -21.8901 3.65338 TIMING: 44608500 CPU: 57295.8, 0.00971941/step Wall: 57295.8, 0.00971941/step, 14.5562 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44608500 1872.4140 10420.8531 6895.8184 97.4802 -81620.3885 650.2759 0.0000 0.0000 24443.5922 -37239.9549 310.6324 -61683.5470 -37070.7918 310.2844 205.6442 227.6142 348214.3187 22.4319 23.0436 LDB: ============= START OF LOAD BALANCING ============== 57301.9 LDB: ============== END OF LOAD BALANCING =============== 57301.9 LDB: =============== DONE WITH MIGRATION ================ 57301.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57302.3 LDB: Largest compute 2797 load 0.043597 is 13.2% of average load 0.330671 LDB: Average compute 0.012491 is 3.8% of average load 0.330671 LDB: TIME 57302.3 LOAD: AVG 0.330671 MAX 0.354085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57302.3 LOAD: AVG 0.330671 MAX 0.354085 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57302.3 LOAD: AVG 0.330671 MAX 0.350203 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57302.3 LDB: =============== DONE WITH MIGRATION ================ 57302.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44609000 296.629 101.967 -35.0386 101.967 726.731 162.563 -35.0386 162.563 -527.838 GPRESSURE: 44609000 346.076 37.0936 9.02609 69.0261 554.816 123.674 -45.349 219.994 -353.256 PRESSAVG: 44609000 -3.75402 -30.1409 48.0146 -30.1409 14.161 -9.34538 48.0146 -9.34538 -3.83557 GPRESSAVG: 44609000 -3.9513 -32.1177 47.668 -31.6434 13.2656 -10.6602 47.4536 -8.32715 -2.13987 TIMING: 44609000 CPU: 57300.7, 0.00977043/step Wall: 57300.7, 0.00977043/step, 14.6312 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44609000 1931.7809 10394.4436 6908.3625 94.6523 -81400.4348 572.6963 0.0000 0.0000 24434.9636 -37063.5355 310.5227 -61498.4991 -36896.8899 309.4489 165.1743 182.5454 349646.0331 2.1905 2.3915 PRESSURE: 44609500 -576.822 28.2354 324.501 28.2354 -385.744 315.186 324.501 315.186 -187.139 GPRESSURE: 44609500 -608.206 146.107 313.171 41.5902 -294.123 307.136 462.77 305.226 -193.978 PRESSAVG: 44609500 -56.8143 -8.86431 29.9382 -8.86431 91.6325 -2.73572 29.9382 -2.73572 17.9594 GPRESSAVG: 44609500 -56.217 -8.85097 28.1865 -8.16661 89.0918 -2.55336 30.2859 -2.95597 18.2829 TIMING: 44609500 CPU: 57305.6, 0.00968686/step Wall: 57305.6, 0.00968686/step, 14.5047 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44609500 1932.8282 10534.6904 6916.4799 78.0262 -81392.8120 457.8707 0.0000 0.0000 24228.0323 -37244.8843 307.8930 -61472.9166 -37077.6449 309.7261 -383.2352 -365.4355 350050.4409 17.5925 17.0526 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 116.831 -29.3158 293.206 -29.3158 -909.333 -203.723 293.206 -203.723 -21.3026 GPRESSURE: 44610000 152.505 -170.895 457.651 -156.199 -831.823 -39.6822 417.451 -311.128 -138.27 PRESSAVG: 44610000 -14.634 -44.7696 23.9965 -44.7696 3.86177 20.0945 23.9965 20.0945 10.2263 GPRESSAVG: 44610000 -14.9346 -45.9002 25.7126 -47.1714 4.53637 21.6749 22.4996 18.653 8.9451 TIMING: 44610000 CPU: 57310.4, 0.00970613/step Wall: 57310.4, 0.00970613/step, 14.5322 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44610000 1982.1980 10416.7224 6906.9126 81.6166 -81248.4682 547.9355 0.0000 0.0000 24351.6897 -36961.3934 309.4644 -61313.0831 -36790.4851 310.3419 -271.2683 -272.5292 349936.5217 -0.1820 -0.4844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44610000 PRESSURE: 44610500 82.1018 -84.8314 145.07 -84.8314 719.201 -188.239 145.07 -188.239 279.701 GPRESSURE: 44610500 67.382 -148.612 174.588 96.4361 786.741 -101.5 141.661 -102.563 296.935 PRESSAVG: 44610500 -14.1429 -59.3281 71.7032 -59.3281 34.3168 -43.4686 71.7032 -43.4686 11.0579 GPRESSAVG: 44610500 -13.7101 -60.5626 71.4168 -58.7971 35.8626 -43.3662 70.6827 -42.4548 12.4106 TIMING: 44610500 CPU: 57315.2, 0.00967209/step Wall: 57315.2, 0.00967208/step, 14.4799 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44610500 1890.4997 10394.4939 6958.2281 90.4422 -81524.3297 741.6318 0.0000 0.0000 24672.7732 -36776.2607 313.5448 -61449.0339 -36596.7188 311.2017 360.3346 383.6859 350306.9321 10.4106 11.5210 LDB: ============= START OF LOAD BALANCING ============== 57317.4 LDB: ============== END OF LOAD BALANCING =============== 57317.4 LDB: =============== DONE WITH MIGRATION ================ 57317.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57317.8 LDB: Largest compute 2463 load 0.042981 is 13.0% of average load 0.330591 LDB: Average compute 0.012501 is 3.8% of average load 0.330591 LDB: TIME 57317.8 LOAD: AVG 0.330591 MAX 0.36154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57317.8 LOAD: AVG 0.330591 MAX 0.36154 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57317.8 LOAD: AVG 0.330591 MAX 0.350194 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57317.8 LDB: =============== DONE WITH MIGRATION ================ 57317.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44611000 -46.3322 -73.7446 37.4783 -73.7446 -266.61 170.69 37.4783 170.69 35.0658 GPRESSURE: 44611000 -91.7748 40.1555 13.3433 -96.2189 -132.348 -55.5056 145.459 149.3 21.0066 PRESSAVG: 44611000 -8.82719 -39.4104 7.94103 -39.4104 32.0669 -78.056 7.94103 -78.056 9.46677 GPRESSAVG: 44611000 -7.27066 -38.4219 8.99876 -36.7605 32.3818 -78.7878 8.73092 -77.8717 10.338 TIMING: 44611000 CPU: 57320.1, 0.00973823/step Wall: 57320.1, 0.00973823/step, 14.5776 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44611000 1840.1978 10417.5984 6904.9290 81.1369 -81439.3889 562.2880 0.0000 0.0000 24416.0822 -37217.1567 310.2828 -61633.2389 -37035.1650 310.6032 -92.6253 -67.7054 350436.4396 10.9022 11.8164 PRESSURE: 44611500 -224.942 -186.959 181.42 -186.959 -293.932 154.833 181.42 154.833 -394.239 GPRESSURE: 44611500 -288.228 -185.457 152.087 -149.628 -262.694 110.822 7.91497 174.598 -369.219 PRESSAVG: 44611500 21.5807 -46.638 50.2587 -46.638 44.8963 16.1551 50.2587 16.1551 -17.7634 GPRESSAVG: 44611500 22.5677 -44.1189 49.7819 -45.4355 45.37 17.8998 50.1541 15.5048 -18.2151 TIMING: 44611500 CPU: 57325, 0.00978131/step Wall: 57325, 0.00978131/step, 14.6407 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44611500 1879.2063 10429.8825 6872.2789 88.5119 -81392.5132 457.1545 0.0000 0.0000 24443.5547 -37221.9244 310.6319 -61665.4791 -37048.1990 309.8369 -304.3711 -306.7136 349369.9461 16.2379 16.5742 PRESSURE: 44612000 225.752 214.548 -134.352 214.548 332.401 -299.739 -134.352 -299.739 189.787 GPRESSURE: 44612000 189.555 314.191 -190.031 63.4208 411.366 -345.658 -245.268 -318.566 180.862 PRESSAVG: 44612000 24.9794 -48.8607 14.524 -48.8607 31.9876 -42.1838 14.524 -42.1838 20.2163 GPRESSAVG: 44612000 25.5031 -50.067 13.4049 -47.6889 32.1746 -43.9811 16.0332 -40.8942 21.0992 TIMING: 44612000 CPU: 57329.9, 0.00971642/step Wall: 57329.9, 0.00971642/step, 14.5422 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44612000 1925.0455 10458.7005 6893.8031 91.3758 -81804.9032 840.3391 0.0000 0.0000 24522.8730 -37072.7660 311.6399 -61595.6390 -36894.2692 309.9874 249.3133 260.5947 348601.8972 25.7277 26.2590 LDB: ============= START OF LOAD BALANCING ============== 57333 LDB: ============== END OF LOAD BALANCING =============== 57333 LDB: =============== DONE WITH MIGRATION ================ 57333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57333.4 LDB: Largest compute 98 load 0.043552 is 13.2% of average load 0.330550 LDB: Average compute 0.012491 is 3.8% of average load 0.330550 LDB: TIME 57333.4 LOAD: AVG 0.33055 MAX 0.35658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57333.4 LOAD: AVG 0.33055 MAX 0.35658 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57333.4 LOAD: AVG 0.33055 MAX 0.349771 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57333.4 LDB: =============== DONE WITH MIGRATION ================ 57333.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44612500 -193.142 -411.867 -332.577 -411.867 6.23325 -11.527 -332.577 -11.527 -571.701 GPRESSURE: 44612500 -171.491 -411.677 -383.534 -233.222 9.44691 28.2772 -141.032 40.2981 -583.182 PRESSAVG: 44612500 -23.8521 1.48313 -7.08702 1.48313 41.9469 3.49699 -7.08702 3.49699 22.0511 GPRESSAVG: 44612500 -22.5523 2.51998 -5.75429 0.356955 42.8868 2.16033 -7.58777 4.223 21.6776 TIMING: 44612500 CPU: 57334.8, 0.00983837/step Wall: 57334.8, 0.00983837/step, 14.7234 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44612500 1902.3646 10527.8960 6928.7049 99.1865 -81362.0887 255.0356 0.0000 0.0000 24315.4201 -37333.4810 309.0035 -61648.9010 -37161.7291 309.8752 -252.8699 -248.4086 348845.1390 13.3820 14.0040 PRESSURE: 44613000 -407.086 3.51793 -41.8726 3.51793 -500.444 -160.729 -41.8726 -160.729 624.294 GPRESSURE: 44613000 -332.241 93.9259 -50.2959 -40.0808 -462.48 -161.32 99.329 -152.597 568.19 PRESSAVG: 44613000 -15.7651 -9.35418 -8.19697 -9.35418 23.9839 10.8719 -8.19697 10.8719 -13.9348 GPRESSAVG: 44613000 -17.2657 -10.6503 -8.81266 -8.27118 24.2935 11.4516 -7.65936 10.4626 -13.8672 TIMING: 44613000 CPU: 57339.7, 0.0097599/step Wall: 57339.7, 0.0097599/step, 14.6046 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44613000 1926.1429 10469.1087 6886.1751 83.8954 -81241.1838 259.8625 0.0000 0.0000 24368.1362 -37247.8629 309.6734 -61615.9991 -37066.7551 309.2565 -94.4119 -75.5106 348802.3272 -1.9053 -2.2798 PRESSURE: 44613500 92.7243 87.2987 -83.2729 87.2987 327.706 -72.7643 -83.2729 -72.7643 533.318 GPRESSURE: 44613500 211.682 80.9061 3.42506 133.087 371.977 -109.233 99.5311 -28.9618 374.007 PRESSAVG: 44613500 -19.6757 -16.9313 1.67597 -16.9313 4.07144 23.3568 1.67597 23.3568 -33.7196 GPRESSAVG: 44613500 -17.8506 -15.5795 1.41927 -17.6662 4.85671 23.4347 2.04986 25.0344 -34.7788 TIMING: 44613500 CPU: 57344.6, 0.00987221/step Wall: 57344.6, 0.00987221/step, 14.7713 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44613500 1885.0161 10399.7222 6950.0873 80.2830 -81897.0890 876.9736 0.0000 0.0000 24216.9818 -37488.0249 307.7526 -61705.0067 -37314.7895 308.1674 317.9160 319.2217 349336.4637 -16.4413 -15.9242 LDB: ============= START OF LOAD BALANCING ============== 57348.7 LDB: ============== END OF LOAD BALANCING =============== 57348.7 LDB: =============== DONE WITH MIGRATION ================ 57348.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57349.1 LDB: Largest compute 2515 load 0.041883 is 12.6% of average load 0.331281 LDB: Average compute 0.012532 is 3.8% of average load 0.331281 LDB: TIME 57349.1 LOAD: AVG 0.331281 MAX 0.353107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57349.1 LOAD: AVG 0.331281 MAX 0.353107 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57349.1 LOAD: AVG 0.331281 MAX 0.350487 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57349.1 LDB: =============== DONE WITH MIGRATION ================ 57349.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44614000 -236.017 109.923 185.314 109.923 107.883 -329.286 185.314 -329.286 -522.31 GPRESSURE: 44614000 -231.002 231.56 220.381 144.807 151.035 -300.468 233.722 -317.864 -481.175 PRESSAVG: 44614000 29.9721 5.7008 11.8637 5.7008 22.5403 -35.6006 11.8637 -35.6006 -22.9815 GPRESSAVG: 44614000 28.2429 6.97151 11.6269 6.84537 23.0433 -36.7392 12.2371 -35.0999 -21.0559 TIMING: 44614000 CPU: 57349.5, 0.00976956/step Wall: 57349.5, 0.00976956/step, 14.6163 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44614000 1890.9061 10477.8007 6908.8307 74.9902 -81640.1136 569.7396 0.0000 0.0000 24182.6834 -37535.1628 307.3167 -61717.8463 -37358.0862 308.4392 -216.8147 -187.0470 349349.9442 9.8436 10.0768 PRESSURE: 44614500 -5.68185 263.875 -105.342 263.875 350.667 -313.804 -105.342 -313.804 194.133 GPRESSURE: 44614500 14.9401 131.92 5.06736 132.137 372.516 -284.543 155.436 -285.876 200.991 PRESSAVG: 44614500 -62.9942 -31.7034 51.2219 -31.7034 68.7566 -62.9412 51.2219 -62.9412 -2.19047 GPRESSAVG: 44614500 -62.9904 -30.8394 52.5575 -33.7875 69.0325 -60.781 49.0845 -62.3213 -1.99454 TIMING: 44614500 CPU: 57354.4, 0.00981096/step Wall: 57354.4, 0.00981096/step, 14.6769 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44614500 1854.1999 10476.1530 6887.9667 86.6042 -81679.7962 641.7348 0.0000 0.0000 24297.1042 -37436.0333 308.7708 -61733.1376 -37263.4758 308.5736 179.7061 196.1490 348422.6174 1.1906 1.3492 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 370.266 289.266 94.9703 289.266 224.719 -165.602 94.9703 -165.602 794.546 GPRESSURE: 44615000 359.958 129.071 -131.128 106.319 318.295 -161.058 62.3226 -72.743 755.03 PRESSAVG: 44615000 29.0344 10.2948 41.7508 10.2948 1.32332 -43.2911 41.7508 -43.2911 32.9748 GPRESSAVG: 44615000 29.0218 7.97128 40.5628 8.79126 1.33355 -45.2571 42.4739 -42.1718 32.0323 TIMING: 44615000 CPU: 57359.3, 0.00992717/step Wall: 57359.3, 0.00992717/step, 14.8494 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44615000 1826.9353 10326.6241 6891.3951 90.1596 -81717.7415 715.4971 0.0000 0.0000 24347.0452 -37520.0853 309.4054 -61867.1304 -37349.8841 309.0756 463.1769 477.7610 350058.5250 21.1108 20.7959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44615000 LDB: ============= START OF LOAD BALANCING ============== 57364.4 LDB: ============== END OF LOAD BALANCING =============== 57364.4 LDB: =============== DONE WITH MIGRATION ================ 57364.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57364.8 LDB: Largest compute 2797 load 0.041633 is 12.6% of average load 0.331115 LDB: Average compute 0.012442 is 3.8% of average load 0.331115 LDB: TIME 57364.8 LOAD: AVG 0.331115 MAX 0.360239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57364.8 LOAD: AVG 0.331115 MAX 0.360239 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57364.8 LOAD: AVG 0.331115 MAX 0.349887 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57364.8 LDB: =============== DONE WITH MIGRATION ================ 57364.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44615500 -225.998 -116.453 -240.13 -116.453 -140.528 -19.1905 -240.13 -19.1905 296.673 GPRESSURE: 44615500 -213.082 -21.0852 -387.455 -134.446 -9.82622 -130.972 -82.218 -91.1683 256.984 PRESSAVG: 44615500 16.2245 7.21132 33.2168 7.21132 7.1995 -23.4268 33.2168 -23.4268 -9.81784 GPRESSAVG: 44615500 15.4927 6.79377 32.4894 7.59697 8.8494 -23.598 32.9974 -23.8557 -9.61534 TIMING: 44615500 CPU: 57364.2, 0.00972488/step Wall: 57364.2, 0.00972488/step, 14.5454 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44615500 1943.0351 10494.9546 6889.6891 101.8776 -81457.9874 570.3420 0.0000 0.0000 24450.6063 -37007.4827 310.7215 -61458.0890 -36835.7534 309.5891 -23.2841 11.3584 351292.9214 4.5354 4.9089 PRESSURE: 44616000 393.753 233.891 13.9771 233.891 336.161 -262.617 13.9771 -262.617 -151.637 GPRESSURE: 44616000 322.639 208.46 -78.908 224.502 376.279 -311.665 50.526 -241.03 -44.9319 PRESSAVG: 44616000 28.5245 44.7668 -14.8311 44.7668 -4.33265 -35.1522 -14.8311 -35.1522 4.34641 GPRESSAVG: 44616000 27.8709 45.1273 -17.2757 43.8306 -5.36889 -33.4195 -12.9573 -34.2256 5.48738 TIMING: 44616000 CPU: 57369.1, 0.00972185/step Wall: 57369.1, 0.00972185/step, 14.5396 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44616000 1945.7302 10514.0526 6896.9621 85.5003 -81433.6908 679.0530 0.0000 0.0000 24434.3833 -36878.0093 310.5153 -61312.3926 -36718.4214 310.4946 192.7592 217.9954 350136.1024 9.5128 9.3298 PRESSURE: 44616500 -251.249 161.367 -139.305 161.367 174.058 53.3836 -139.305 53.3836 276.422 GPRESSURE: 44616500 -244.352 173.591 0.611819 130.459 121.254 122.102 -235.11 75.1788 377.724 PRESSAVG: 44616500 -124.394 9.10683 26.8911 9.10683 91.5576 42.1184 26.8911 42.1184 -34.5278 GPRESSAVG: 44616500 -122.918 9.75506 30.1261 8.18681 92.2304 42.8435 27.4839 41.0288 -34.9232 TIMING: 44616500 CPU: 57373.9, 0.0097126/step Wall: 57373.9, 0.0097126/step, 14.5244 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44616500 1849.3143 10421.4611 6893.8144 88.8389 -81189.5941 418.8391 0.0000 0.0000 24587.4228 -36929.9035 312.4602 -61517.3263 -36753.1419 311.5773 66.4105 84.8754 350548.4082 -22.4546 -21.8702 LDB: ============= START OF LOAD BALANCING ============== 57380 LDB: ============== END OF LOAD BALANCING =============== 57380 LDB: =============== DONE WITH MIGRATION ================ 57380 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57380.4 LDB: Largest compute 98 load 0.040735 is 12.4% of average load 0.329747 LDB: Average compute 0.012435 is 3.8% of average load 0.329747 LDB: TIME 57380.4 LOAD: AVG 0.329747 MAX 0.363324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57380.4 LOAD: AVG 0.329747 MAX 0.363324 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57380.4 LOAD: AVG 0.329747 MAX 0.348603 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57380.4 LDB: =============== DONE WITH MIGRATION ================ 57380.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44617000 -257.934 -178.461 67.7021 -178.461 135.852 11.6145 67.7021 11.6145 -62.1532 GPRESSURE: 44617000 -334.419 67.2396 22.9907 -321.097 112.254 41.5206 -112.844 80.7266 91.8936 PRESSAVG: 44617000 -79.0835 3.77908 -3.69787 3.77908 82.7872 12.6792 -3.69787 12.6792 -1.62177 GPRESSAVG: 44617000 -81.6463 4.99029 -4.36455 4.59063 82.5617 14.2571 -5.85432 11.9892 -1.59211 TIMING: 44617000 CPU: 57378.8, 0.00979642/step Wall: 57378.8, 0.00979642/step, 14.6484 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44617000 1818.3084 10381.0313 6943.7790 82.2145 -81194.6613 588.7089 0.0000 0.0000 24241.9828 -37138.6364 308.0703 -61380.6192 -36956.5499 309.4278 -61.4117 -43.4239 351369.7420 0.6940 -0.2256 PRESSURE: 44617500 240.167 271.11 33.5526 271.11 261.128 138.241 33.5526 138.241 318.95 GPRESSURE: 44617500 184.512 163.085 124.988 156.979 214.232 -73.3333 87.9042 52.4176 499.85 PRESSAVG: 44617500 -44.5511 -15.7287 -18.5567 -15.7287 75.7315 -47.3753 -18.5567 -47.3753 18.6084 GPRESSAVG: 44617500 -44.1081 -14.761 -18.5545 -16.9137 75.268 -46.5448 -19.0313 -46.162 17.6614 TIMING: 44617500 CPU: 57383.7, 0.00978575/step Wall: 57383.7, 0.00978575/step, 14.6311 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44617500 1792.2455 10330.5406 6902.7155 91.0710 -81472.2424 754.3263 0.0000 0.0000 24331.0546 -37270.2890 309.2022 -61601.3436 -37097.8908 308.3201 273.4149 299.5316 349825.3043 16.5963 16.2737 PRESSURE: 44618000 59.3392 77.0022 -134.679 77.0022 220.033 45.7561 -134.679 45.7561 -187.289 GPRESSURE: 44618000 229.36 170.414 -92.0161 52.0801 173.408 250.917 -132.236 35.1318 -189.081 PRESSAVG: 44618000 -122.232 -0.458585 2.72404 -0.458585 67.3186 -7.46251 2.72404 -7.46251 -13.5877 GPRESSAVG: 44618000 -122.489 -2.52778 2.04154 -3.2261 66.2165 -6.74196 3.39836 -9.03036 -12.8982 TIMING: 44618000 CPU: 57388.6, 0.00975295/step Wall: 57388.6, 0.00975295/step, 14.5807 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44618000 1880.3721 10455.0774 6881.1020 98.5340 -81287.4380 711.7163 0.0000 0.0000 24373.2566 -36887.3796 309.7385 -61260.6362 -36723.0163 309.3705 30.6944 71.2289 351017.2460 -22.8336 -23.0568 PRESSURE: 44618500 -365.588 147.98 -166.059 147.98 -504.973 -79.7647 -166.059 -79.7647 -653.846 GPRESSURE: 44618500 -463.944 -34.4093 -156.27 169.925 -494.073 -104.433 -125.404 -152.177 -554.57 PRESSAVG: 44618500 -91.7095 -21.0507 -24.0581 -21.0507 73.7694 34.8001 -24.0581 34.8001 -2.57618 GPRESSAVG: 44618500 -93.0642 -19.5029 -21.9939 -18.9603 73.9316 34.0449 -23.3871 33.7068 -1.01601 TIMING: 44618500 CPU: 57393.5, 0.00974067/step Wall: 57393.5, 0.00974067/step, 14.5609 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44618500 1917.6780 10476.4944 6884.6289 84.3000 -81393.7416 535.2348 0.0000 0.0000 24425.9655 -37069.4400 310.4083 -61495.4055 -36890.9218 310.0590 -508.1354 -504.1955 351676.2987 -6.8387 -6.7162 LDB: ============= START OF LOAD BALANCING ============== 57395.7 LDB: ============== END OF LOAD BALANCING =============== 57395.7 LDB: =============== DONE WITH MIGRATION ================ 57395.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57396 LDB: Largest compute 77 load 0.041495 is 12.6% of average load 0.329333 LDB: Average compute 0.012465 is 3.8% of average load 0.329333 LDB: TIME 57396 LOAD: AVG 0.329333 MAX 0.352997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57396 LOAD: AVG 0.329333 MAX 0.352997 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57396 LOAD: AVG 0.329333 MAX 0.348156 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57396 LDB: =============== DONE WITH MIGRATION ================ 57396 Info: useSync: 1 useProxySync: 0 PRESSURE: 44619000 63.4117 -124.215 249.342 -124.215 391.277 -113.116 249.342 -113.116 16.0558 GPRESSURE: 44619000 156.182 -121.108 197.23 -170.857 416.819 -47.5812 201.349 -263.389 5.6906 PRESSAVG: 44619000 -85.8147 -15.086 -23.0113 -15.086 112.903 -3.66989 -23.0113 -3.66989 18.4268 GPRESSAVG: 44619000 -86.1568 -15.3998 -23.6648 -15.3638 112.731 -3.26973 -22.7744 -3.1934 17.7324 TIMING: 44619000 CPU: 57398.3, 0.00971646/step Wall: 57398.3, 0.00971646/step, 14.5234 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44619000 1926.8700 10324.0304 6908.6686 83.5958 -81598.7951 887.9622 0.0000 0.0000 24390.3035 -37077.3646 309.9552 -61467.6681 -36907.3275 310.2037 156.9147 192.8972 350291.2579 15.1716 14.7688 PRESSURE: 44619500 -96.4563 91.5752 -118.476 91.5752 -99.1631 87.652 -118.476 87.652 1164.67 GPRESSURE: 44619500 49.0021 118.206 -75.8724 141.249 13.2729 67.441 -152.023 -48.6719 925.191 PRESSAVG: 44619500 -97.1119 -50.7879 -22.3968 -50.7879 82.9011 -43.176 -22.3968 -43.176 23.764 GPRESSAVG: 44619500 -98.7595 -50.6601 -20.6159 -50.4961 81.7532 -42.8091 -23.407 -42.8526 24.1169 TIMING: 44619500 CPU: 57403.2, 0.00971635/step Wall: 57403.2, 0.00971635/step, 14.5219 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44619500 1856.8930 10423.7773 6938.4179 92.3534 -81804.7120 949.4415 0.0000 0.0000 24497.9198 -37045.9091 311.3228 -61543.8289 -36870.3565 310.1767 323.0175 329.1554 350688.4961 3.1844 2.3702 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 -614.084 153.285 -128.224 153.285 -1096.34 49.5145 -128.224 49.5145 -96.611 GPRESSURE: 44620000 -629.631 -104.998 -4.99243 75.7183 -960.032 93.6724 -35.1566 40.9469 -195.762 PRESSAVG: 44620000 -38.1423 -67.6609 -88.7159 -67.6609 68.1095 29.4541 -88.7159 29.4541 -4.0304 GPRESSAVG: 44620000 -38.8271 -69.0312 -89.7901 -67.4653 69.4476 30.1313 -88.5277 28.7916 -4.92641 TIMING: 44620000 CPU: 57408.1, 0.00980316/step Wall: 57408.1, 0.00980316/step, 14.6503 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44620000 1954.3028 10377.2280 6859.7763 88.2280 -81353.1270 487.7095 0.0000 0.0000 24530.8661 -37055.0163 311.7414 -61585.8823 -36860.2193 310.5566 -602.3449 -595.1419 350903.5045 8.6456 8.5647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44620000 LDB: ============= START OF LOAD BALANCING ============== 57411.3 LDB: ============== END OF LOAD BALANCING =============== 57411.3 LDB: =============== DONE WITH MIGRATION ================ 57411.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57411.6 LDB: Largest compute 140 load 0.040440 is 12.2% of average load 0.330162 LDB: Average compute 0.012443 is 3.8% of average load 0.330162 LDB: TIME 57411.7 LOAD: AVG 0.330162 MAX 0.369539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57411.7 LOAD: AVG 0.330162 MAX 0.369539 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57411.7 LOAD: AVG 0.330162 MAX 0.349552 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57411.7 LDB: =============== DONE WITH MIGRATION ================ 57411.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44620500 -194.499 89.5321 449.31 89.5321 112.198 52.7208 449.31 52.7208 -124.359 GPRESSURE: 44620500 -262.554 110.913 420.525 31.3606 80.8458 57.3345 497.315 161.548 16.7988 PRESSAVG: 44620500 -70.963 -20.6059 -1.45556 -20.6059 79.3533 4.03821 -1.45556 4.03821 -3.77303 GPRESSAVG: 44620500 -70.7235 -19.6365 -0.160111 -20.6959 79.5103 5.32385 -0.59905 5.18049 -4.30225 TIMING: 44620500 CPU: 57413, 0.00974899/step Wall: 57413, 0.00974899/step, 14.568 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44620500 1887.3906 10451.5890 6929.7986 108.9323 -81193.8051 518.0139 0.0000 0.0000 24180.5305 -37117.5501 307.2893 -61298.0805 -36947.2673 309.3330 -68.8866 -54.9699 350477.6093 1.5391 1.4949 PRESSURE: 44621000 -781.721 260.323 139.573 260.323 232.568 -30.8521 139.573 -30.8521 73.3043 GPRESSURE: 44621000 -535.468 312.72 170.474 296.607 176.041 37.0709 22.9836 7.28039 -105.863 PRESSAVG: 44621000 -67.4731 0.655188 -52.5513 0.655188 99.9295 14.1292 -52.5513 14.1292 2.20664 GPRESSAVG: 44621000 -68.0583 -1.82113 -54.6243 1.68678 96.9586 12.4494 -54.4906 16.0143 1.57338 TIMING: 44621000 CPU: 57417.8, 0.00969615/step Wall: 57417.8, 0.00969615/step, 14.4877 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44621000 1913.8407 10545.4061 6883.2462 92.9746 -81225.5613 391.2420 0.0000 0.0000 24369.8089 -37029.0427 309.6947 -61398.8515 -36850.7656 310.7631 -158.6162 -155.0964 350431.0404 11.5543 10.1579 PRESSURE: 44621500 -411.543 -160.755 16.7107 -160.755 217.53 248.475 16.7107 248.475 178.165 GPRESSURE: 44621500 -321.731 -92.1928 -83.179 -54.922 326.566 354.929 -24.7434 303.661 107.684 PRESSAVG: 44621500 -15.9662 4.8264 -33.927 4.8264 65.4709 13.5377 -33.927 13.5377 4.19153 GPRESSAVG: 44621500 -14.0884 5.51263 -34.2727 3.89376 65.9152 13.0073 -34.5577 12.8401 3.77159 TIMING: 44621500 CPU: 57422.7, 0.00971578/step Wall: 57422.7, 0.00971578/step, 14.5156 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44621500 1897.2569 10470.5500 6856.2136 99.4527 -81596.4892 598.5067 0.0000 0.0000 24510.5796 -37163.9297 311.4836 -61674.5093 -36994.1903 310.3700 -5.2824 37.5065 349858.9775 17.8987 18.5328 LDB: ============= START OF LOAD BALANCING ============== 57426.8 LDB: ============== END OF LOAD BALANCING =============== 57426.8 LDB: =============== DONE WITH MIGRATION ================ 57426.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57427.2 LDB: Largest compute 2504 load 0.041062 is 12.4% of average load 0.330034 LDB: Average compute 0.012486 is 3.8% of average load 0.330034 LDB: TIME 57427.2 LOAD: AVG 0.330034 MAX 0.350543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57427.2 LOAD: AVG 0.330034 MAX 0.350543 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57427.2 LOAD: AVG 0.330034 MAX 0.348599 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57427.2 LDB: =============== DONE WITH MIGRATION ================ 57427.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44622000 190.131 -6.6078 -236.973 -6.6078 270.988 -70.9323 -236.973 -70.9323 -392.74 GPRESSURE: 44622000 153.795 63.9293 -261.778 -70.1085 350.351 -93.3199 -258.098 -182.048 -432.909 PRESSAVG: 44622000 21.45 5.82009 -33.2839 5.82009 18.2808 -60.6015 -33.2839 -60.6015 -10.9943 GPRESSAVG: 44622000 19.9598 5.52538 -32.717 5.79646 17.5266 -60.7204 -35.2157 -63.6781 -10.0554 TIMING: 44622000 CPU: 57427.5, 0.00972893/step Wall: 57427.5, 0.00972893/step, 14.5339 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44622000 1957.0922 10682.6799 6880.8362 83.0519 -81621.2979 701.4869 0.0000 0.0000 24333.6931 -36982.4577 309.2357 -61316.1508 -36809.7503 310.3201 22.7930 23.7459 349292.7366 9.5789 9.1437 PRESSURE: 44622500 1.66733 135.252 -374.635 135.252 -188.894 -3.9153 -374.635 -3.9153 -532.106 GPRESSURE: 44622500 -0.594134 28.0589 -241.176 137.968 -189.452 -37.7565 -370.919 -305.085 -442.389 PRESSAVG: 44622500 -18.0328 33.7065 36.5995 33.7065 29.6813 14.8743 36.5995 14.8743 -21.3854 GPRESSAVG: 44622500 -18.3448 33.2681 34.8355 34.3006 30.387 14.9419 36.4136 16.0955 -20.6786 TIMING: 44622500 CPU: 57432.4, 0.0097408/step Wall: 57432.4, 0.00974081/step, 14.5503 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44622500 1963.9324 10564.1186 6926.1629 84.5358 -81109.4276 605.2553 0.0000 0.0000 24606.9394 -36358.4832 312.7082 -60965.4226 -36177.4343 311.9071 -239.7776 -210.8118 350482.0685 -3.2457 -2.8788 PRESSURE: 44623000 118.246 -66.5486 145.146 -66.5486 320.783 -120.114 145.146 -120.114 -351.146 GPRESSURE: 44623000 -47.507 0.387615 76.0575 -161.04 454.012 -197.084 -50.5911 -136.663 -280.915 PRESSAVG: 44623000 -4.68515 3.23002 -60.0997 3.23002 48.4024 -29.6671 -60.0997 -29.6671 -3.96341 GPRESSAVG: 44623000 -4.9123 4.60118 -59.5939 6.32055 48.5866 -27.9268 -63.5074 -30.1267 -3.26528 TIMING: 44623000 CPU: 57437.3, 0.00971261/step Wall: 57437.3, 0.00971261/step, 14.5069 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44623000 1956.2425 10556.3718 6860.0658 102.9218 -80759.1321 448.9799 0.0000 0.0000 24476.8330 -36357.7172 311.0548 -60834.5502 -36180.9515 313.0081 29.2945 41.8635 351070.4866 13.2513 13.4697 LDB: ============= START OF LOAD BALANCING ============== 57442.4 LDB: ============== END OF LOAD BALANCING =============== 57442.4 LDB: =============== DONE WITH MIGRATION ================ 57442.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57442.7 LDB: Largest compute 2515 load 0.041898 is 12.7% of average load 0.330255 LDB: Average compute 0.012473 is 3.8% of average load 0.330255 LDB: TIME 57442.8 LOAD: AVG 0.330255 MAX 0.354179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57442.8 LOAD: AVG 0.330255 MAX 0.354179 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57442.8 LOAD: AVG 0.330255 MAX 0.349743 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57442.8 LDB: =============== DONE WITH MIGRATION ================ 57442.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44623500 76.24 28.346 378.84 28.346 242.564 -348.221 378.84 -348.221 -557.641 GPRESSURE: 44623500 170.268 76.3757 351.294 -3.77351 128.402 -359.108 289.655 -229.805 -382.41 PRESSAVG: 44623500 -66.3701 26.3984 -8.14587 26.3984 21.9509 18.9102 -8.14587 18.9102 -9.85095 GPRESSAVG: 44623500 -64.574 26.9806 -8.9821 24.8702 20.6267 17.0827 -8.29803 19.1152 -8.11653 TIMING: 44623500 CPU: 57442.1, 0.00972644/step Wall: 57442.1, 0.00972644/step, 14.5262 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44623500 1965.8105 10417.3818 6826.3910 98.9013 -81446.9499 727.9319 0.0000 0.0000 24489.4268 -36921.1065 311.2148 -61410.5334 -36756.5023 311.6015 -79.6122 -27.9135 350600.8709 -18.0900 -17.3546 PRESSURE: 44624000 -442.11 -234.31 -322.133 -234.31 -73.6108 -164.506 -322.133 -164.506 221.699 GPRESSURE: 44624000 -324.075 -116.475 -224.285 -239.829 -18.6142 -28.8084 -545.206 41.0263 130.322 PRESSAVG: 44624000 -67.9824 23.8395 -25.2347 23.8395 80.7011 -20.9562 -25.2347 -20.9562 20.1432 GPRESSAVG: 44624000 -68.0021 23.8593 -25.6733 26.7448 78.5322 -19.2668 -24.6587 -20.7686 20.6964 TIMING: 44624000 CPU: 57447, 0.00971743/step Wall: 57447, 0.00971743/step, 14.5114 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44624000 1924.2495 10390.1444 6871.0100 91.2452 -81152.4266 600.7462 0.0000 0.0000 24328.9111 -36946.1203 309.1750 -61275.0313 -36771.3583 311.2581 -98.0070 -70.7890 350475.7578 10.9540 10.4089 PRESSURE: 44624500 -237.944 -76.4997 -158.564 -76.4997 117.839 -280.49 -158.564 -280.49 -201.182 GPRESSURE: 44624500 4.49983 -49.9457 -81.9873 -70.5615 44.8142 -343.88 -355.712 -335.277 -275.982 PRESSAVG: 44624500 -66.0459 -24.0093 -10.9018 -24.0093 79.6085 -6.91949 -10.9018 -6.91949 -14.4691 GPRESSAVG: 44624500 -64.1434 -24.6328 -10.724 -24.9551 78.9068 -7.44993 -13.1332 -8.54211 -13.8671 TIMING: 44624500 CPU: 57451.8, 0.00973881/step Wall: 57451.8, 0.00973881/step, 14.5419 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44624500 1903.8174 10447.2617 6929.0164 82.0267 -81070.8327 401.6267 0.0000 0.0000 24388.6838 -36918.3999 309.9346 -61307.0836 -36740.9562 311.0075 -107.0959 -75.5561 349850.3013 -0.3022 0.2988 LDB: ============= START OF LOAD BALANCING ============== 57457.9 LDB: ============== END OF LOAD BALANCING =============== 57457.9 LDB: =============== DONE WITH MIGRATION ================ 57457.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57458.3 LDB: Largest compute 2514 load 0.042902 is 13.0% of average load 0.330138 LDB: Average compute 0.012405 is 3.8% of average load 0.330138 LDB: TIME 57458.3 LOAD: AVG 0.330138 MAX 0.354464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57458.3 LOAD: AVG 0.330138 MAX 0.354464 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57458.3 LOAD: AVG 0.330138 MAX 0.349632 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57458.3 LDB: =============== DONE WITH MIGRATION ================ 57458.3 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 -162.433 244.217 276.744 244.217 0.891005 -142.608 276.744 -142.608 -301.972 GPRESSURE: 44625000 -180.654 200.302 280.85 103.087 87.8451 -169.867 17.1938 -170.237 -370.2 PRESSAVG: 44625000 -102.937 23.1331 -2.12367 23.1331 86.8365 -11.5096 -2.12367 -11.5096 18.0437 GPRESSAVG: 44625000 -101.837 22.5321 -2.42378 23.3977 87.427 -12.5005 -1.78948 -11.5271 17.0241 TIMING: 44625000 CPU: 57457.6, 0.0115235/step Wall: 57457.6, 0.0115235/step, 17.2052 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44625000 1943.2591 10370.0126 6883.0266 84.8066 -81156.9842 597.9965 0.0000 0.0000 24542.4737 -36735.4091 311.8889 -61277.8827 -36555.1619 310.5785 -154.5045 -154.3365 351206.5361 0.6478 0.8713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44625000 PRESSURE: 44625500 -324.577 22.9089 -103.363 22.9089 -183.814 -89.1907 -103.363 -89.1907 -51.8199 GPRESSURE: 44625500 -308.223 125.52 -111.23 8.72688 -83.8557 -169.504 -9.88082 -274.523 -92.9494 PRESSAVG: 44625500 -98.5468 43.2394 24.0088 43.2394 110.892 -4.84329 24.0088 -4.84329 -5.27799 GPRESSAVG: 44625500 -97.4512 43.3111 23.5273 43.6296 109.783 -6.08245 22.7252 -5.10385 -4.87308 TIMING: 44625500 CPU: 57462.5, 0.00969167/step Wall: 57462.5, 0.00969167/step, 14.4689 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44625500 1916.5796 10529.1767 6913.5517 95.2246 -81153.1877 459.7861 0.0000 0.0000 24252.5888 -36986.2803 308.2051 -61238.8691 -36810.7112 311.2917 -186.7370 -161.6759 351924.4778 2.3558 2.4862 PRESSURE: 44626000 -196.905 -410.605 -383.116 -410.605 -282.638 152.003 -383.116 152.003 -255.287 GPRESSURE: 44626000 -70.893 -376.641 -561.643 -447.521 -333.032 3.27078 -253.127 231.765 -301.01 PRESSAVG: 44626000 -34.8603 1.29917 -40.9469 1.29917 49.2851 1.40341 -40.9469 1.40341 38.755 GPRESSAVG: 44626000 -34.0806 1.80569 -39.1039 0.0849353 47.8854 1.53336 -41.7156 2.68456 38.2394 TIMING: 44626000 CPU: 57467.3, 0.00971802/step Wall: 57467.3, 0.00971802/step, 14.5068 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44626000 1957.5146 10569.6419 6874.7586 75.3000 -81138.9194 456.8652 0.0000 0.0000 24451.7395 -36753.0996 310.7359 -61204.8390 -36576.3873 310.6521 -244.9435 -234.9781 351388.7425 17.7266 17.3481 PRESSURE: 44626500 351.507 -115.685 -31.1333 -115.685 229.188 -241.915 -31.1333 -241.915 -121.61 GPRESSURE: 44626500 333.398 -130.648 44.947 109.007 261.148 -180.091 -129.813 -207.761 -96.1971 PRESSAVG: 44626500 2.37516 7.92758 -4.61189 7.92758 66.8275 35.8167 -4.61189 35.8167 20.754 GPRESSAVG: 44626500 1.6837 7.15074 -4.08241 6.67076 66.8989 35.4979 -5.35314 36.3577 21.1147 TIMING: 44626500 CPU: 57472.2, 0.00975731/step Wall: 57472.2, 0.00975731/step, 14.5641 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44626500 1889.5794 10488.2570 6886.7820 75.8805 -81499.0828 766.3563 0.0000 0.0000 24409.5975 -36982.6302 310.2003 -61392.2277 -36808.8748 310.9750 153.0286 166.1163 351082.5206 29.9856 29.8991 LDB: ============= START OF LOAD BALANCING ============== 57474.4 LDB: ============== END OF LOAD BALANCING =============== 57474.4 LDB: =============== DONE WITH MIGRATION ================ 57474.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57474.8 LDB: Largest compute 2522 load 0.044199 is 13.4% of average load 0.330257 LDB: Average compute 0.012461 is 3.8% of average load 0.330257 LDB: TIME 57474.8 LOAD: AVG 0.330257 MAX 0.351732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57474.8 LOAD: AVG 0.330257 MAX 0.351732 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57474.8 LOAD: AVG 0.330257 MAX 0.349076 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57474.8 LDB: =============== DONE WITH MIGRATION ================ 57474.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44627000 -304.779 187.277 -83.4395 187.277 -193.071 238.161 -83.4395 238.161 -817.532 GPRESSURE: 44627000 -401.98 248.821 -64.711 61.1705 -191.137 219.936 -54.9681 488.402 -719.013 PRESSAVG: 44627000 -10.758 -7.11648 -41.9913 -7.11648 57.0671 17.989 -41.9913 17.989 -18.9349 GPRESSAVG: 44627000 -11.2643 -7.31415 -44.9149 -6.36702 57.6237 15.962 -43.5804 18.2777 -19.4628 TIMING: 44627000 CPU: 57477.1, 0.00979542/step Wall: 57477.1, 0.00979542/step, 14.6197 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44627000 1885.5391 10467.3005 6837.1642 86.7342 -81389.1875 484.2228 0.0000 0.0000 24571.9114 -37056.3151 312.2630 -61628.2265 -36890.2686 310.3345 -438.4609 -437.3768 350036.1831 9.1247 8.9655 PRESSURE: 44627500 -328.398 -210.316 -148.319 -210.316 -364.945 -248.345 -148.319 -248.345 -502.716 GPRESSURE: 44627500 -409.816 -168.573 -108.324 -226.657 -249.915 -336.065 -170.264 -192.733 -449.899 PRESSAVG: 44627500 -85.7486 22.7249 -16.7947 22.7249 35.3636 -14.0809 -16.7947 -14.0809 7.04661 GPRESSAVG: 44627500 -88.5779 24.691 -17.6561 20.9086 34.0511 -13.2564 -15.8727 -15.4251 8.11332 TIMING: 44627500 CPU: 57481.9, 0.00970233/step Wall: 57481.9, 0.00970233/step, 14.4794 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44627500 1939.5866 10517.3314 6923.3201 83.6926 -81545.1133 730.1602 0.0000 0.0000 24464.0696 -36886.9528 310.8926 -61351.0223 -36710.0325 310.6402 -398.6863 -369.8768 350918.7215 -14.4461 -15.4711 PRESSURE: 44628000 -533.708 147.698 -52.686 147.698 -135.287 247.872 -52.686 247.872 -405.327 GPRESSURE: 44628000 -453.739 31.9831 44.1446 -0.792924 -184.009 166.421 -36.8787 357.33 -443.29 PRESSAVG: 44628000 -62.3125 30.3614 18.6285 30.3614 93.8991 40.6133 18.6285 40.6133 26.7559 GPRESSAVG: 44628000 -63.5207 30.9387 17.8312 31.5658 93.2713 42.8066 17.5804 41.7881 26.2558 TIMING: 44628000 CPU: 57486.8, 0.0097337/step Wall: 57486.8, 0.0097337/step, 14.5248 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44628000 1938.2671 10429.9900 6874.6622 84.4441 -81151.6110 491.4676 0.0000 0.0000 24514.8195 -36817.9605 311.5375 -61332.7800 -36631.0430 311.0982 -358.1071 -360.3460 350922.4665 19.4475 18.6688 LDB: ============= START OF LOAD BALANCING ============== 57490 LDB: ============== END OF LOAD BALANCING =============== 57490 LDB: =============== DONE WITH MIGRATION ================ 57490 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57490.4 LDB: Largest compute 2615 load 0.043303 is 13.2% of average load 0.328553 LDB: Average compute 0.012455 is 3.8% of average load 0.328553 LDB: TIME 57490.4 LOAD: AVG 0.328553 MAX 0.35153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57490.4 LOAD: AVG 0.328553 MAX 0.35153 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57490.4 LOAD: AVG 0.328553 MAX 0.347386 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57490.4 LDB: =============== DONE WITH MIGRATION ================ 57490.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44628500 207.059 -90.5716 141.055 -90.5716 178.053 284.761 141.055 284.761 63.055 GPRESSURE: 44628500 353.593 -206.588 31.9043 51.9986 232.135 255.878 -95.6575 274.693 -95.2912 PRESSAVG: 44628500 -23.8912 16.1761 2.33522 16.1761 66.8785 57.4382 2.33522 57.4382 12.9067 GPRESSAVG: 44628500 -23.7575 17.1633 0.533902 14.6157 69.1366 57.2907 2.49714 56.4579 14.1307 TIMING: 44628500 CPU: 57491.7, 0.00970836/step Wall: 57491.7, 0.00970836/step, 14.4857 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44628500 1859.5343 10541.1991 6890.4734 98.3275 -81569.5561 697.8953 0.0000 0.0000 24405.2962 -37076.8303 310.1457 -61482.1265 -36905.5055 310.2093 149.3890 163.4788 350383.7207 18.6314 19.8366 PRESSURE: 44629000 217.755 253.12 121.669 253.12 232.412 417.182 121.669 417.182 -905.704 GPRESSURE: 44629000 284.421 347.392 35.0127 194.032 247.659 340.274 128.078 283.854 -934.283 PRESSAVG: 44629000 0.258212 -3.43737 -8.40061 -3.43737 40.4131 7.07136 -8.40061 7.07136 -0.264771 GPRESSAVG: 44629000 -2.4401 -3.48925 -8.19065 -2.6191 40.9816 6.07302 -10.2444 7.22899 0.121674 TIMING: 44629000 CPU: 57496.5, 0.00968802/step Wall: 57496.5, 0.00968802/step, 14.454 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44629000 1930.5285 10531.5619 6834.2692 93.9234 -81611.3058 662.3350 0.0000 0.0000 24291.7108 -37266.9768 308.7022 -61558.6876 -37077.0160 309.7573 -151.8457 -134.0675 349798.8577 13.4688 12.8877 PRESSURE: 44629500 -141.817 -132.709 -200.3 -132.709 -4.09985 251.996 -200.3 251.996 -107.775 GPRESSURE: 44629500 -306.98 -134.39 -129.159 -169.896 9.01805 134.817 -155.164 236.008 74.323 PRESSAVG: 44629500 10.835 14.3398 23.9861 14.3398 22.4182 29.887 23.9861 29.887 -8.2366 GPRESSAVG: 44629500 10.8267 13.2231 23.4114 11.0429 22.6848 30.4947 24.5092 29.8592 -7.08424 TIMING: 44629500 CPU: 57501.4, 0.0096885/step Wall: 57501.4, 0.0096885/step, 14.4534 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44629500 1911.0062 10544.6902 6877.3617 94.6069 -81815.3969 860.4001 0.0000 0.0000 24527.7979 -36999.5338 311.7024 -61527.3317 -36826.2083 309.4917 -84.5640 -74.5462 350943.6263 8.3388 8.8091 LDB: ============= START OF LOAD BALANCING ============== 57505.5 LDB: ============== END OF LOAD BALANCING =============== 57505.5 LDB: =============== DONE WITH MIGRATION ================ 57505.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57505.9 LDB: Largest compute 2514 load 0.044539 is 13.5% of average load 0.330881 LDB: Average compute 0.012484 is 3.8% of average load 0.330881 LDB: TIME 57505.9 LOAD: AVG 0.330881 MAX 0.362413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57505.9 LOAD: AVG 0.330881 MAX 0.362413 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57505.9 LOAD: AVG 0.330881 MAX 0.349181 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57505.9 LDB: =============== DONE WITH MIGRATION ================ 57505.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44630000 WRITING COORDINATES TO RESTART FILE AT STEP 44630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44630000 111.43 163.328 349.25 163.328 -153.749 -230.633 349.25 -230.633 -80.4199 GPRESSURE: 44630000 100.421 109.923 178.689 163.036 -139.044 -237.948 238.403 -65.1629 -11.2901 PRESSAVG: 44630000 -10.9227 -18.111 57.0578 -18.111 5.22792 14.6047 57.0578 14.6047 20.7938 GPRESSAVG: 44630000 -10.6089 -17.4832 58.3629 -18.144 5.89504 14.2877 55.9349 13.5834 19.9468 TIMING: 44630000 CPU: 57506.2, 0.00975071/step Wall: 57506.2, 0.00975071/step, 14.5448 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44630000 1927.6356 10417.7373 6861.3940 94.1447 -81339.4885 766.8531 0.0000 0.0000 24556.9702 -36714.7535 312.0732 -61271.7237 -36530.4448 311.6748 -40.9129 -16.6378 351183.5159 5.0330 5.0777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44630000 PRESSURE: 44630500 70.802 -195.327 -68.5125 -195.327 64.3383 22.533 -68.5125 22.533 255.731 GPRESSURE: 44630500 51.9307 -294.93 -99.5887 -253.063 54.5402 169.626 -81.0983 -20.6681 329.717 PRESSAVG: 44630500 2.97526 3.25094 38.7039 3.25094 -18.8532 -11.1978 38.7039 -11.1978 -17.8968 GPRESSAVG: 44630500 3.48996 1.07775 38.0995 1.49472 -19.5549 -11.0452 37.4551 -10.861 -17.8819 TIMING: 44630500 CPU: 57511.1, 0.00965447/step Wall: 57511.1, 0.00965448/step, 14.3999 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44630500 1851.7563 10478.1497 6862.8240 87.5385 -81576.0644 735.1150 0.0000 0.0000 24558.9411 -37001.7398 312.0982 -61560.6809 -36827.6177 310.8310 130.2905 145.3959 350166.6435 -11.2583 -11.3156 PRESSURE: 44631000 -371.653 -99.7963 -74.6747 -99.7963 349.009 -112.215 -74.6747 -112.215 -132.768 GPRESSURE: 44631000 -364.725 -18.286 -68.1338 -205.237 404.512 -129.409 -52.1822 -33.4517 -135.396 PRESSAVG: 44631000 -107.156 -2.25693 44.8046 -2.25693 91.8832 29.2936 44.8046 29.2936 15.3424 GPRESSAVG: 44631000 -107.944 -1.06381 43.4039 -1.89174 91.4598 29.5198 45.4085 28.6057 16.4166 TIMING: 44631000 CPU: 57515.9, 0.00973978/step Wall: 57515.9, 0.00973978/step, 14.5258 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44631000 1969.0026 10447.7704 6855.1612 84.0723 -81180.7063 563.8932 0.0000 0.0000 24444.4170 -36816.3896 310.6428 -61260.8066 -36639.0094 310.4802 -51.8037 -31.8698 351028.4237 0.0232 -0.0225 LDB: ============= START OF LOAD BALANCING ============== 57521 LDB: ============== END OF LOAD BALANCING =============== 57521 LDB: =============== DONE WITH MIGRATION ================ 57521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57521.4 LDB: Largest compute 2514 load 0.043693 is 13.2% of average load 0.330056 LDB: Average compute 0.012447 is 3.8% of average load 0.330056 LDB: TIME 57521.4 LOAD: AVG 0.330056 MAX 0.349483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57521.4 LOAD: AVG 0.330056 MAX 0.349483 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57521.4 LOAD: AVG 0.330056 MAX 0.349483 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57521.4 LDB: =============== DONE WITH MIGRATION ================ 57521.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44631500 32.5346 -188.183 132.118 -188.183 -10.9684 287.058 132.118 287.058 -118.244 GPRESSURE: 44631500 -59.402 -302.181 100.968 -72.8411 2.09915 272.473 143.437 165.848 -46.4469 PRESSAVG: 44631500 -69.484 -12.2934 50.2527 -12.2934 62.0831 22.9812 50.2527 22.9812 5.75737 GPRESSAVG: 44631500 -69.4763 -12.6184 49.0681 -13.5452 63.0543 23.9997 47.3524 22.8654 6.29719 TIMING: 44631500 CPU: 57520.8, 0.00969168/step Wall: 57520.8, 0.00969168/step, 14.4527 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44631500 1924.4587 10461.9696 6871.1144 97.5725 -81488.5062 580.2881 0.0000 0.0000 24587.1955 -36965.9074 312.4573 -61553.1029 -36787.1019 311.6683 -32.2260 -34.5833 351295.6548 -0.5479 -0.0416 PRESSURE: 44632000 11.8123 -238.387 327.742 -238.387 299.101 43.8204 327.742 43.8204 347.815 GPRESSURE: 44632000 124.71 -301.13 257.384 -348.709 325.076 104.831 255.293 136.08 272.09 PRESSAVG: 44632000 2.074 -23.2544 4.36586 -23.2544 -27.3764 25.3505 4.36586 25.3505 27.7557 GPRESSAVG: 44632000 3.32121 -25.3447 4.86655 -24.4278 -27.1506 25.9025 3.0677 26.4739 27.6446 TIMING: 44632000 CPU: 57525.6, 0.00970941/step Wall: 57525.6, 0.00970941/step, 14.4778 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44632000 1925.7546 10339.8279 6867.1049 98.0471 -81534.1665 659.2032 0.0000 0.0000 24319.9324 -37324.2964 309.0609 -61644.2288 -37148.5097 309.7668 219.5763 240.6254 350909.1570 0.8178 1.2717 PRESSURE: 44632500 -48.9937 -174.403 -65.5258 -174.403 67.0779 10.0852 -65.5258 10.0852 9.95078 GPRESSURE: 44632500 39.6236 -112.33 45.4196 -140.334 93.1369 6.10657 12.5157 -48.0932 18.6947 PRESSAVG: 44632500 0.0895022 -19.7665 11.2497 -19.7665 29.5881 -13.0572 11.2497 -13.0572 14.022 GPRESSAVG: 44632500 0.448171 -20.66 8.14861 -18.3321 29.3541 -12.9456 15.913 -13.0734 13.7192 TIMING: 44632500 CPU: 57530.4, 0.00963854/step Wall: 57530.4, 0.00963854/step, 14.3708 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44632500 1937.6433 10330.1349 6819.9452 93.1190 -81585.0829 803.8077 0.0000 0.0000 24318.6861 -37281.7466 309.0450 -61600.4327 -37113.4773 308.8345 9.3450 50.4851 351358.8345 14.5665 14.5072 LDB: ============= START OF LOAD BALANCING ============== 57536.5 LDB: ============== END OF LOAD BALANCING =============== 57536.5 LDB: =============== DONE WITH MIGRATION ================ 57536.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57536.9 LDB: Largest compute 100 load 0.041235 is 12.5% of average load 0.330033 LDB: Average compute 0.012508 is 3.8% of average load 0.330033 LDB: TIME 57536.9 LOAD: AVG 0.330033 MAX 0.35263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57536.9 LOAD: AVG 0.330033 MAX 0.35263 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57536.9 LOAD: AVG 0.330033 MAX 0.349535 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57536.9 LDB: =============== DONE WITH MIGRATION ================ 57536.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44633000 142.318 2.19611 -1.44789 2.19611 150.391 -327.345 -1.44789 -327.345 -35.5119 GPRESSURE: 44633000 75.8629 -2.1976 -4.68887 282.11 233.39 -236.08 -42.5062 -437.549 -19.6205 PRESSAVG: 44633000 -24.6982 -42.6929 -23.5464 -42.6929 47.5498 1.76 -23.5464 1.76 32.6058 GPRESSAVG: 44633000 -24.8052 -43.4748 -21.7539 -42.0045 47.3284 1.28561 -24.2883 0.424301 32.7731 TIMING: 44633000 CPU: 57535.3, 0.00971293/step Wall: 57535.3, 0.00971293/step, 14.4804 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44633000 1933.4892 10549.9752 6930.6144 108.4983 -81232.7439 530.2183 0.0000 0.0000 24326.0246 -36853.9238 309.1383 -61179.9484 -36672.6253 310.0685 85.7323 96.5441 348496.5660 18.4858 18.4321 PRESSURE: 44633500 -320.051 125.223 377.349 125.223 -116.352 -281.459 377.349 -281.459 218.624 GPRESSURE: 44633500 -210.77 125.536 259.526 197.595 -38.6809 -263.29 441.959 55.0157 102.573 PRESSAVG: 44633500 -38.5457 -27.992 86.6409 -27.992 14.1105 -8.28837 86.6409 -8.28837 9.96332 GPRESSAVG: 44633500 -38.3772 -27.3664 86.3349 -27.8444 15.4071 -8.66461 90.1269 -9.3393 8.93694 TIMING: 44633500 CPU: 57540.1, 0.00968339/step Wall: 57540.1, 0.00968339/step, 14.435 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44633500 1902.0860 10488.6761 6887.7019 102.1222 -81383.2548 573.4724 0.0000 0.0000 24473.6125 -36955.5836 311.0139 -61429.1961 -36778.2392 311.1481 -72.5930 -48.9592 350275.9714 -4.8240 -4.6777 PRESSURE: 44634000 -353.948 -50.1182 356.685 -50.1182 -267.821 -167.451 356.685 -167.451 -524.385 GPRESSURE: 44634000 -308.586 95.722 383.506 -127.043 -229.257 -23.6491 328.435 -97.7097 -619.79 PRESSAVG: 44634000 -37.1658 -18.92 42.2937 -18.92 42.2088 23.1295 42.2937 23.1295 -27.4533 GPRESSAVG: 44634000 -36.0527 -20.6422 42.5883 -20.9037 40.9264 20.6891 38.8347 22.7309 -27.0314 TIMING: 44634000 CPU: 57545, 0.00966253/step Wall: 57545, 0.00966253/step, 14.4025 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44634000 1886.1027 10359.4015 6809.6354 102.4758 -81231.8015 484.7109 0.0000 0.0000 24371.0012 -37218.4740 309.7099 -61589.4752 -37034.5814 310.8530 -382.0511 -385.8779 351332.1179 -7.4701 -7.3859 PRESSURE: 44634500 477.727 240.019 99.6816 240.019 267.593 -101.162 99.6816 -101.162 174.509 GPRESSURE: 44634500 515.786 236.979 63.2447 228.545 286.445 11.1533 113.402 -23.2561 128.799 PRESSAVG: 44634500 -65.4593 -41.5833 -17.1014 -41.5833 23.6837 7.34169 -17.1014 7.34169 10.2986 GPRESSAVG: 44634500 -68.87 -41.2899 -16.8813 -38.3552 23.3482 6.88152 -18.317 6.93764 10.0277 TIMING: 44634500 CPU: 57549.8, 0.0097153/step Wall: 57549.8, 0.0097153/step, 14.4798 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44634500 1848.5192 10507.9432 6840.1864 97.7396 -81365.1249 749.4436 0.0000 0.0000 24405.2432 -36916.0498 310.1450 -61321.2930 -36742.1386 309.9371 306.6097 310.3433 350170.0699 -10.4923 -11.8313 LDB: ============= START OF LOAD BALANCING ============== 57552 LDB: ============== END OF LOAD BALANCING =============== 57552 LDB: =============== DONE WITH MIGRATION ================ 57552 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57552.4 LDB: Largest compute 100 load 0.041950 is 12.8% of average load 0.328480 LDB: Average compute 0.012474 is 3.8% of average load 0.328480 LDB: TIME 57552.4 LOAD: AVG 0.32848 MAX 0.352104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57552.4 LOAD: AVG 0.32848 MAX 0.352104 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57552.4 LOAD: AVG 0.32848 MAX 0.347927 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57552.4 LDB: =============== DONE WITH MIGRATION ================ 57552.4 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 613.258 -145.113 94.832 -145.113 13.5476 -140.655 94.832 -140.655 -34.4249 GPRESSURE: 44635000 602.683 -97.9459 159.759 -138.975 84.7828 -194.29 75.6707 -181.165 5.36819 PRESSAVG: 44635000 81.4024 18.434 75.243 18.434 -29.2097 5.05897 75.243 5.05897 -4.91241 GPRESSAVG: 44635000 81.5875 19.4898 74.5649 18.0668 -28.3109 2.74663 76.8255 4.18581 -3.75732 TIMING: 44635000 CPU: 57554.7, 0.00973795/step Wall: 57554.7, 0.00973795/step, 14.5122 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44635000 1861.6299 10493.9128 6847.1271 91.9846 -81517.7222 692.8868 0.0000 0.0000 24612.0496 -36918.1315 312.7731 -61530.1810 -36741.8398 309.7593 197.4602 230.9446 350316.4676 15.7601 16.5064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44635000 PRESSURE: 44635500 -67.4312 196.227 58.0462 196.227 50.1386 -281.554 58.0462 -281.554 170.322 GPRESSURE: 44635500 -50.7875 369.36 -64.2349 268.703 99.0946 -498.634 26.4243 -121.898 147.665 PRESSAVG: 44635500 14.651 28.315 2.66289 28.315 19.8607 13.5867 2.66289 13.5867 5.08897 GPRESSAVG: 44635500 13.0069 30.0263 2.49702 30.4048 20.4664 13.5054 2.07281 12.6955 5.3822 TIMING: 44635500 CPU: 57559.6, 0.00978812/step Wall: 57559.6, 0.00978812/step, 14.5857 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44635500 1919.6141 10508.7582 6819.2113 84.5867 -81194.9292 398.3832 0.0000 0.0000 24651.1012 -36813.2745 313.2694 -61464.3757 -36632.1660 310.9937 51.0097 65.3240 349511.0939 13.2002 12.9518 PRESSURE: 44636000 -487.876 -222.837 414.587 -222.837 230.385 30.8204 414.587 30.8204 -1153.78 GPRESSURE: 44636000 -492.427 -320.226 333.118 -28.4466 151.931 65.4666 323.862 2.61844 -1025.33 PRESSAVG: 44636000 -14.6411 59.4018 -24.1351 59.4018 44.3198 -47.8885 -24.1351 -47.8885 8.54711 GPRESSAVG: 44636000 -12.8735 58.6211 -25.7544 59.4184 43.2639 -46.5303 -25.0288 -47.4151 8.34349 TIMING: 44636000 CPU: 57564.5, 0.00973513/step Wall: 57564.5, 0.00973513/step, 14.5053 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44636000 1913.4430 10534.6833 6872.7905 93.2106 -81058.3975 430.4942 0.0000 0.0000 24527.0736 -36686.7022 311.6932 -61213.7758 -36511.1856 311.3358 -470.4253 -455.2761 350519.9331 12.7420 12.9113 LDB: ============= START OF LOAD BALANCING ============== 57567.6 LDB: ============== END OF LOAD BALANCING =============== 57567.6 LDB: =============== DONE WITH MIGRATION ================ 57567.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57568 LDB: Largest compute 2514 load 0.044530 is 13.5% of average load 0.330603 LDB: Average compute 0.012444 is 3.8% of average load 0.330603 LDB: TIME 57568 LOAD: AVG 0.330603 MAX 0.35585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57568 LOAD: AVG 0.330603 MAX 0.35585 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57568 LOAD: AVG 0.330603 MAX 0.349618 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57568 LDB: =============== DONE WITH MIGRATION ================ 57568 Info: useSync: 1 useProxySync: 0 PRESSURE: 44636500 303.764 -319.007 -62.262 -319.007 -492.628 -126.091 -62.262 -126.091 612.212 GPRESSURE: 44636500 264.68 -228.828 -43.4007 -269.486 -293.646 -173.552 -135.305 -158.505 513.124 PRESSAVG: 44636500 12.0547 -18.1725 -7.50363 -18.1725 6.82129 -8.67524 -7.50363 -8.67524 18.4954 GPRESSAVG: 44636500 11.8164 -18.68 -8.04052 -19.2787 7.15733 -8.57154 -7.27175 -7.83352 18.5796 TIMING: 44636500 CPU: 57569.3, 0.00973499/step Wall: 57569.3, 0.00973499/step, 14.5038 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44636500 1892.2932 10569.9842 6794.6068 84.7865 -81154.0057 558.4477 0.0000 0.0000 24531.3837 -36722.5036 311.7480 -61253.8873 -36552.9412 311.8047 141.1160 161.3861 350829.4552 12.4571 12.5178 PRESSURE: 44637000 -92.5993 273.076 261.071 273.076 -236.466 152.595 261.071 152.595 140.303 GPRESSURE: 44637000 -137.563 104.529 307.202 28.935 -24.7397 29.9247 195.352 -84.3663 38.2372 PRESSAVG: 44637000 39.2894 14.9642 -10.1654 14.9642 -36.0582 -8.8971 -10.1654 -8.8971 -55.0491 GPRESSAVG: 44637000 38.6851 15.3211 -9.76682 14.0182 -36.2197 -9.40028 -10.4707 -9.7681 -54.8741 TIMING: 44637000 CPU: 57574.2, 0.00970049/step Wall: 57574.2, 0.00970049/step, 14.451 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44637000 1876.6982 10511.9241 6794.7423 90.8977 -80995.7607 505.6426 0.0000 0.0000 24459.5368 -36756.3189 310.8350 -61215.8557 -36587.8156 311.4005 -62.9207 -41.3551 351571.5692 -17.2726 -17.4696 PRESSURE: 44637500 -111.158 -218.695 33.106 -218.695 12.1116 324.14 33.106 324.14 -486.15 GPRESSURE: 44637500 -198.146 -140.626 -59.9899 -140.355 116.43 336.524 -15.6557 438.314 -508.427 PRESSAVG: 44637500 61.3238 4.31564 40.671 4.31564 -3.36685 16.6313 40.671 16.6313 -13.507 GPRESSAVG: 44637500 61.4574 2.92041 41.6399 4.98737 -2.69462 18.4902 39.832 16.8959 -13.8731 TIMING: 44637500 CPU: 57579, 0.00969522/step Wall: 57579, 0.00969522/step, 14.4418 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44637500 1909.9093 10435.6971 6859.6083 91.6691 -81530.3483 646.7301 0.0000 0.0000 24641.7971 -36944.9372 313.1512 -61586.7343 -36755.6481 311.9074 -195.0657 -196.7143 350662.2444 14.8166 14.9632 LDB: ============= START OF LOAD BALANCING ============== 57583.2 LDB: ============== END OF LOAD BALANCING =============== 57583.2 LDB: =============== DONE WITH MIGRATION ================ 57583.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57583.5 LDB: Largest compute 100 load 0.041024 is 12.4% of average load 0.329692 LDB: Average compute 0.012422 is 3.8% of average load 0.329692 LDB: TIME 57583.5 LOAD: AVG 0.329692 MAX 0.364273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57583.5 LOAD: AVG 0.329692 MAX 0.364273 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57583.6 LOAD: AVG 0.329692 MAX 0.34914 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57583.6 LDB: =============== DONE WITH MIGRATION ================ 57583.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44638000 -314.592 -424.681 -72.8621 -424.681 196.111 112.483 -72.8621 112.483 -446.323 GPRESSURE: 44638000 -273.21 -336.347 -67.6912 -364.969 154.252 82.9337 -46.0803 -153.077 -358.586 PRESSAVG: 44638000 -20.4656 56.1225 41.1845 56.1225 -56.9726 -27.3259 41.1845 -27.3259 -11.9498 GPRESSAVG: 44638000 -20.2965 53.9768 42.13 56.0994 -56.234 -28.687 42.1916 -32.8528 -11.7523 TIMING: 44638000 CPU: 57583.9, 0.00975132/step Wall: 57583.9, 0.00975132/step, 14.5241 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44638000 1890.4770 10407.1087 6815.6017 93.4270 -81425.7045 641.0422 0.0000 0.0000 24620.2832 -36957.7646 312.8778 -61578.0478 -36777.4037 310.6612 -188.2682 -159.1815 351223.4174 -29.7960 -29.4276 PRESSURE: 44638500 108.161 -256.911 174.37 -256.911 177.497 -233.272 174.37 -233.272 -38.4476 GPRESSURE: 44638500 203.631 -162.866 69.1867 -45.9152 123.097 -196.007 114.445 -238.535 -20.6839 PRESSAVG: 44638500 24.1711 20.6464 23.9147 20.6464 -9.98403 -11.7863 23.9147 -11.7863 14.0914 GPRESSAVG: 44638500 23.1193 22.1974 24.8049 20.5946 -7.95866 -12.0157 23.8591 -10.1313 13.095 TIMING: 44638500 CPU: 57588.8, 0.0097149/step Wall: 57588.8, 0.0097149/step, 14.4685 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44638500 1923.4428 10351.1904 6846.9171 98.4346 -81348.8113 676.6828 0.0000 0.0000 24424.4899 -37027.6536 310.3896 -61452.1434 -36849.0906 310.3894 82.4035 102.0147 350157.6746 9.4262 9.4185 PRESSURE: 44639000 502.528 -435.85 -77.1551 -435.85 329.151 -92.5055 -77.1551 -92.5055 -313.051 GPRESSURE: 44639000 442.304 -433.752 -154.208 -439.404 262.1 -160.672 -244.044 -55.1048 -137.288 PRESSAVG: 44639000 20.5907 -16.8819 -8.05186 -16.8819 37.0697 -13.2268 -8.05186 -13.2268 12.5264 GPRESSAVG: 44639000 19.3432 -17.5816 -9.2947 -19.3768 36.8772 -13.2764 -8.65923 -12.4571 12.2758 TIMING: 44639000 CPU: 57593.6, 0.00969794/step Wall: 57593.6, 0.00969794/step, 14.4418 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44639000 1900.5706 10484.2513 6889.1377 93.2809 -81343.7837 649.9287 0.0000 0.0000 24400.5710 -36926.0435 310.0856 -61326.6145 -36749.4638 309.7768 172.8760 189.0384 351268.7003 23.3956 22.8321 LDB: ============= START OF LOAD BALANCING ============== 57598.7 LDB: ============== END OF LOAD BALANCING =============== 57598.7 LDB: =============== DONE WITH MIGRATION ================ 57598.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57599.1 LDB: Largest compute 95 load 0.045182 is 13.7% of average load 0.330360 LDB: Average compute 0.012488 is 3.8% of average load 0.330360 LDB: TIME 57599.1 LOAD: AVG 0.33036 MAX 0.361026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57599.1 LOAD: AVG 0.33036 MAX 0.361026 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57599.1 LOAD: AVG 0.33036 MAX 0.349553 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57599.1 LDB: =============== DONE WITH MIGRATION ================ 57599.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44639500 173.416 -212.956 -14.7284 -212.956 214.292 -94.4964 -14.7284 -94.4964 195.904 GPRESSURE: 44639500 213.142 -228.842 54.7534 -121.497 218.263 -133.59 -44.5532 -125.003 187.945 PRESSAVG: 44639500 -60.6646 34.6708 -18.0837 34.6708 53.8534 -9.04119 -18.0837 -9.04119 -10.1049 GPRESSAVG: 44639500 -61.5564 34.33 -17.8083 37.8537 52.2967 -10.2799 -16.9145 -8.62798 -8.44489 TIMING: 44639500 CPU: 57598.5, 0.00973498/step Wall: 57598.5, 0.00973498/step, 14.4957 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44639500 1852.7328 10505.9544 6922.6129 85.1261 -81181.5050 548.9142 0.0000 0.0000 24345.1958 -36920.9687 309.3819 -61266.1645 -36746.8752 310.7614 194.5374 206.4500 351981.1863 -5.6387 -5.9015 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 134.572 -393.265 -139.975 -393.265 364.088 -98.5144 -139.975 -98.5144 -58.2584 GPRESSURE: 44640000 84.0475 -321.568 -175.106 -304.738 298.979 -118.82 -68.4512 63.2374 68.5505 PRESSAVG: 44640000 4.22141 17.1083 42.0345 17.1083 -25.5865 -11.7007 42.0345 -11.7007 -1.827 GPRESSAVG: 44640000 4.02414 19.4854 41.2234 17.9183 -25.9008 -9.3889 42.2054 -10.8548 -2.91369 TIMING: 44640000 CPU: 57603.3, 0.0097414/step Wall: 57603.3, 0.0097414/step, 14.5039 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44640000 1875.4461 10450.9341 6851.1922 106.0443 -81189.2073 360.9190 0.0000 0.0000 24525.1576 -37019.5139 311.6689 -61544.6716 -36845.3405 310.8359 146.8006 150.5256 350440.9428 -7.7307 -8.2635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44640000 PRESSURE: 44640500 271.269 -198.05 -173.009 -198.05 -389.405 -52.5754 -173.009 -52.5754 371.073 GPRESSURE: 44640500 363.29 -239.435 -222.362 -90.6463 -373.984 1.28365 -207.456 -130.302 305.998 PRESSAVG: 44640500 8.64225 -26.0096 22.839 -26.0096 11.8121 30.6244 22.839 30.6244 43.5944 GPRESSAVG: 44640500 8.22116 -26.9205 22.0875 -28.6197 13.4149 30.9627 22.6122 29.9846 43.7517 TIMING: 44640500 CPU: 57608.2, 0.00966212/step Wall: 57608.2, 0.00966212/step, 14.3845 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44640500 1819.5237 10378.8739 6876.5852 87.5254 -81199.6895 539.2898 0.0000 0.0000 24521.9306 -36975.9609 311.6279 -61497.8915 -36794.4954 310.4228 84.3124 98.4346 350218.2248 21.3496 21.7959 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 782 load 0.040449 is 12.2% of average load 0.330592 LDB: Average compute 0.012483 is 3.8% of average load 0.330592 LDB: TIME 57614.6 LOAD: AVG 0.330592 MAX 0.35562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57614.6 LOAD: AVG 0.330592 MAX 0.35562 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57614.6 LOAD: AVG 0.330592 MAX 0.349976 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57614.6 LDB: =============== DONE WITH MIGRATION ================ 57614.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44641000 -197.958 -170.181 -642.729 -170.181 -206.792 584.026 -642.729 584.026 -161.371 GPRESSURE: 44641000 -107.518 -253.478 -506.269 42.3799 -272.928 563.954 -690.889 502.698 -54.0963 PRESSAVG: 44641000 -4.35757 -28.7254 4.3974 -28.7254 31.3271 9.20837 4.3974 9.20837 -5.27732 GPRESSAVG: 44641000 -5.00524 -28.2388 3.76428 -27.349 30.3941 11.1089 5.50746 6.83191 -5.04444 TIMING: 44641000 CPU: 57613, 0.00968114/step Wall: 57613, 0.00968114/step, 14.4115 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44641000 1901.3016 10296.6242 6888.8864 79.6469 -81382.1510 539.3257 0.0000 0.0000 24603.2459 -37073.1204 312.6612 -61676.3662 -36898.9585 310.3956 -188.7073 -144.8474 349825.3500 7.2308 6.7815 PRESSURE: 44641500 286.771 103.179 30.9565 103.179 549.191 -156.873 30.9565 -156.873 -191.825 GPRESSURE: 44641500 377.524 108.646 30.2946 245.794 518.664 -106.091 -7.08693 -5.85193 -170.464 PRESSAVG: 44641500 5.57484 -34.0403 -62.615 -34.0403 14.6802 -19.27 -62.615 -19.27 9.5111 GPRESSAVG: 44641500 7.58994 -34.2799 -60.8999 -33.9528 15.404 -19.1668 -63.1611 -16.4518 8.32708 TIMING: 44641500 CPU: 57617.8, 0.00965167/step Wall: 57617.8, 0.00965167/step, 14.3662 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44641500 1872.5862 10485.0547 6794.5824 100.7036 -81798.7754 992.3827 0.0000 0.0000 24527.9682 -37025.4977 311.7046 -61553.4659 -36848.3144 310.6742 214.7123 241.9078 348955.6772 9.9221 10.4403 PRESSURE: 44642000 197.09 93.5091 201.353 93.5091 -166.88 -86.9234 201.353 -86.9234 -382.721 GPRESSURE: 44642000 128.746 63.6228 46.4401 266.975 -152.146 -79.796 221.18 -61.9187 -305.681 PRESSAVG: 44642000 16.2789 -3.28114 -38.2796 -3.28114 29.4557 14.5991 -38.2796 14.5991 53.0082 GPRESSAVG: 44642000 17.2922 -3.92369 -38.8064 -6.1544 27.8144 15.0512 -37.7126 15.4581 52.42 TIMING: 44642000 CPU: 57622.7, 0.00966556/step Wall: 57622.7, 0.00966556/step, 14.3856 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44642000 1974.2762 10418.9053 6832.3879 94.0619 -81272.4717 660.6659 0.0000 0.0000 24454.9458 -36837.2287 310.7766 -61292.1745 -36662.2294 310.2790 -117.5038 -109.6934 351989.6749 32.9143 32.5089 PRESSURE: 44642500 -44.3643 -383.915 -91.3639 -383.915 -372.133 355.48 -91.3639 355.48 130.624 GPRESSURE: 44642500 55.992 -244.409 -115.39 -311.301 -434.312 354.987 -65.881 305.505 151.019 PRESSAVG: 44642500 -36.125 -18.7791 -6.21487 -18.7791 1.81657 40.7849 -6.21487 40.7849 -1.81633 GPRESSAVG: 44642500 -33.8824 -19.5533 -6.72611 -19.2106 2.32263 39.7893 -6.26177 42.0406 -1.8215 TIMING: 44642500 CPU: 57627.5, 0.00969087/step Wall: 57627.5, 0.00969087/step, 14.4219 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44642500 2002.5890 10443.6811 6840.7572 99.0735 -81657.3198 776.3077 0.0000 0.0000 24601.3111 -36893.6002 312.6367 -61494.9113 -36712.4792 310.9337 -95.2911 -75.7671 350965.8520 -12.0416 -11.1271 LDB: ============= START OF LOAD BALANCING ============== 57629.7 LDB: ============== END OF LOAD BALANCING =============== 57629.7 LDB: =============== DONE WITH MIGRATION ================ 57629.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57630.1 LDB: Largest compute 132 load 0.042049 is 12.7% of average load 0.331023 LDB: Average compute 0.012460 is 3.8% of average load 0.331023 LDB: TIME 57630.1 LOAD: AVG 0.331023 MAX 0.353714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57630.1 LOAD: AVG 0.331023 MAX 0.353714 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57630.1 LOAD: AVG 0.331023 MAX 0.350517 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57630.1 LDB: =============== DONE WITH MIGRATION ================ 57630.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44643000 396.12 98.3382 -200.287 98.3382 -98.757 197.257 -200.287 197.257 32.4299 GPRESSURE: 44643000 319.069 221.255 -406.846 94.2313 0.699888 245.958 -118.816 107.741 74.6179 PRESSAVG: 44643000 115.034 37.2551 22.5166 37.2551 -137.388 40.6533 22.5166 40.6533 19.9715 GPRESSAVG: 44643000 116.481 38.098 22.8288 37.5355 -138.104 38.6826 21.2166 39.8232 19.4385 TIMING: 44643000 CPU: 57632.4, 0.00975298/step Wall: 57632.4, 0.00975298/step, 14.513 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44643000 1935.3383 10537.4370 6896.2454 90.0145 -81301.6224 541.3909 0.0000 0.0000 24428.1836 -36873.0126 310.4365 -61301.1961 -36696.6608 311.1090 109.9309 131.4623 349621.2146 -0.7943 -0.7279 PRESSURE: 44643500 -210.088 -258.371 -153.761 -258.371 -84.5968 -127.248 -153.761 -127.248 163.36 GPRESSURE: 44643500 -43.4517 -39.6898 59.4343 42.0426 -133.157 -27.336 -166.631 -378.315 113.525 PRESSAVG: 44643500 86.6187 24.586 44.4419 24.586 -108.469 53.447 44.4419 53.447 -22.8496 GPRESSAVG: 44643500 85.3171 23.9065 43.065 23.1943 -107.474 54.648 45.258 53.7874 -21.3808 TIMING: 44643500 CPU: 57637.3, 0.0098145/step Wall: 57637.3, 0.0098145/step, 14.6032 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44643500 1912.3152 10362.2977 6848.0154 84.5803 -81149.7210 411.3894 0.0000 0.0000 24660.8768 -36870.2463 313.3936 -61531.1231 -36693.1144 311.0971 -43.7749 -21.0281 350789.0967 -14.8998 -14.5127 PRESSURE: 44644000 484.97 -211.62 41.9161 -211.62 159.15 -251.193 41.9161 -251.193 -12.6714 GPRESSURE: 44644000 369.265 -187.141 -82.9812 -238.659 360.149 -231.218 -51.3273 -248.966 -14.0471 PRESSAVG: 44644000 73.8412 9.83426 38.1953 9.83426 -17.8167 -18.5198 38.1953 -18.5198 24.5793 GPRESSAVG: 44644000 73.3969 7.69519 39.1544 10.3894 -16.9037 -19.8859 37.4371 -17.738 24.1875 TIMING: 44644000 CPU: 57642.2, 0.00983524/step Wall: 57642.2, 0.00983524/step, 14.6326 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44644000 1958.8427 10499.7050 6820.8521 100.8017 -81475.7919 798.1095 0.0000 0.0000 24495.5639 -36801.9171 311.2928 -61297.4810 -36624.1103 311.3827 210.4828 238.4558 350667.2594 26.8679 26.8936 LDB: ============= START OF LOAD BALANCING ============== 57645.4 LDB: ============== END OF LOAD BALANCING =============== 57645.4 LDB: =============== DONE WITH MIGRATION ================ 57645.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57645.8 LDB: Largest compute 782 load 0.042994 is 13.1% of average load 0.329009 LDB: Average compute 0.012442 is 3.8% of average load 0.329009 LDB: TIME 57645.8 LOAD: AVG 0.329009 MAX 0.353712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57645.8 LOAD: AVG 0.329009 MAX 0.353712 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57645.8 LOAD: AVG 0.329009 MAX 0.34853 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57645.8 LDB: =============== DONE WITH MIGRATION ================ 57645.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44644500 56.96 -363.135 -99.9802 -363.135 -188.933 51.9054 -99.9802 51.9054 116.563 GPRESSURE: 44644500 98.3314 -334.763 -64.6929 -260.904 -207.83 -14.2999 -323.686 81.5033 205.108 PRESSAVG: 44644500 28.7958 -0.437687 -44.122 -0.437687 -41.525 -29.199 -44.122 -29.199 5.14022 GPRESSAVG: 44644500 27.5717 0.0113838 -45.654 -1.70977 -40.4835 -29.309 -43.0999 -30.7009 3.48464 TIMING: 44644500 CPU: 57647.1, 0.00974323/step Wall: 57647.1, 0.00974323/step, 14.4944 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44644500 1915.7041 10526.0112 6882.7074 94.6271 -81326.5815 591.5225 0.0000 0.0000 24559.4679 -36756.5411 312.1049 -61316.0091 -36570.2637 311.7971 -5.1368 31.8696 350702.3581 -2.5297 -3.1424 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 529.951 -27.7374 232.502 -27.7374 -221.201 -158.285 232.502 -158.285 539.986 GPRESSURE: 44645000 466.108 -121.619 219.76 -187.221 -98.273 -202.533 203.478 -78.4726 562.676 PRESSAVG: 44645000 40.4824 -29.5042 11.1572 -29.5042 -56.6798 78.1253 11.1572 78.1253 -17.6874 GPRESSAVG: 44645000 42.2232 -27.149 10.4326 -27.957 -57.4043 77.3641 12.3779 76.5035 -17.9105 TIMING: 44645000 CPU: 57652, 0.00971551/step Wall: 57652, 0.00971551/step, 14.4518 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44645000 1880.6418 10541.2933 6857.4824 90.1849 -81611.3561 705.0861 0.0000 0.0000 24474.6325 -37062.0351 311.0268 -61536.6676 -36889.6971 311.0254 282.9121 310.1702 350331.4349 -11.2949 -11.0305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44645000 PRESSURE: 44645500 -368.596 231.576 -7.16695 231.576 -164.064 181.372 -7.16695 181.372 -224.826 GPRESSURE: 44645500 -342.375 237.44 -27.6891 271.013 -100.843 314.941 39.6955 295.626 -199.992 PRESSAVG: 44645500 -3.11174 -48.6396 -0.604717 -48.6396 -22.1806 74.8117 -0.604717 74.8117 -19.9129 GPRESSAVG: 44645500 -2.09795 -51.496 -1.08119 -49.6261 -23.8372 74.2047 -1.50962 77.4155 -19.2018 TIMING: 44645500 CPU: 57656.8, 0.00975602/step Wall: 57656.8, 0.00975601/step, 14.5107 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44645500 1906.9885 10324.9914 6919.1134 93.5491 -81417.4645 683.2966 0.0000 0.0000 24475.4676 -37014.0578 311.0374 -61489.5254 -36830.4360 310.1503 -252.4953 -214.4034 351129.9956 -15.0684 -15.0456 LDB: ============= START OF LOAD BALANCING ============== 57661 LDB: ============== END OF LOAD BALANCING =============== 57661 LDB: =============== DONE WITH MIGRATION ================ 57661 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57661.3 LDB: Largest compute 2651 load 0.041923 is 12.7% of average load 0.330153 LDB: Average compute 0.012488 is 3.8% of average load 0.330153 LDB: TIME 57661.4 LOAD: AVG 0.330153 MAX 0.3621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57661.4 LOAD: AVG 0.330153 MAX 0.3621 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57661.4 LOAD: AVG 0.330153 MAX 0.349276 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57661.4 LDB: =============== DONE WITH MIGRATION ================ 57661.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44646000 278.825 440.611 -22.0542 440.611 -544.394 294.511 -22.0542 294.511 30.5847 GPRESSURE: 44646000 363.775 406.738 -199.378 239.062 -558.926 200.663 -33.4256 333.735 31.2864 PRESSAVG: 44646000 5.41348 -56.0565 1.63449 -56.0565 -15.4633 78.2676 1.63449 78.2676 37.4199 GPRESSAVG: 44646000 3.55027 -56.6326 1.26248 -56.1182 -14.408 78.9521 2.26864 78.2627 36.6985 TIMING: 44646000 CPU: 57661.7, 0.00970887/step Wall: 57661.7, 0.00970887/step, 14.4392 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44646000 1924.9136 10396.8213 6854.5793 86.8866 -81319.6151 724.0938 0.0000 0.0000 24312.0696 -37020.2508 308.9609 -61332.3204 -36848.7617 309.8876 -78.3281 -54.6214 350293.3038 9.1234 8.6136 PRESSURE: 44646500 694.693 -124.794 59.102 -124.794 631.573 -185.295 59.102 -185.295 677.422 GPRESSURE: 44646500 726.687 161.475 7.32299 -7.49113 772.849 -103.307 114.175 -250.094 598.446 PRESSAVG: 44646500 27.0195 1.87049 -19.2061 1.87049 -32.4906 67.2628 -19.2061 67.2628 4.62415 GPRESSAVG: 44646500 27.4745 1.30059 -18.4518 1.6027 -33.7761 69.5926 -18.1141 65.7777 5.30212 TIMING: 44646500 CPU: 57666.5, 0.0096769/step Wall: 57666.5, 0.0096769/step, 14.3904 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44646500 1901.6902 10355.2579 6869.7117 96.2609 -81322.4463 779.3101 0.0000 0.0000 24445.6419 -36874.5736 310.6584 -61320.2155 -36690.4898 310.5618 667.8959 699.3274 350444.8716 -0.2823 -0.3332 PRESSURE: 44647000 201.567 -468.277 479.736 -468.277 337.895 -129.419 479.736 -129.419 645.14 GPRESSURE: 44647000 390.354 -335.562 599.763 -289.471 226.387 -190.775 333.946 -108.959 642.278 PRESSAVG: 44647000 81.263 19.3767 -12.191 19.3767 -25.0634 22.5099 -12.191 22.5099 21.4449 GPRESSAVG: 44647000 81.4819 19.7962 -10.9444 20.2473 -26.7236 22.5488 -12.9949 23.7009 20.9596 TIMING: 44647000 CPU: 57671.4, 0.00966506/step Wall: 57671.4, 0.00966506/step, 14.3714 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44647000 1860.0248 10401.3941 6880.3671 87.0100 -81251.3483 556.5648 0.0000 0.0000 24416.3493 -37049.6382 310.2861 -61465.9875 -36873.5873 310.5799 394.8672 419.6731 348842.8664 25.8815 25.2393 LDB: ============= START OF LOAD BALANCING ============== 57676.5 LDB: ============== END OF LOAD BALANCING =============== 57676.5 LDB: =============== DONE WITH MIGRATION ================ 57676.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57676.8 LDB: Largest compute 2515 load 0.040619 is 12.3% of average load 0.330129 LDB: Average compute 0.012481 is 3.8% of average load 0.330129 LDB: TIME 57676.8 LOAD: AVG 0.330129 MAX 0.352005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57676.8 LOAD: AVG 0.330129 MAX 0.352005 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57676.8 LOAD: AVG 0.330129 MAX 0.348312 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57676.8 LDB: =============== DONE WITH MIGRATION ================ 57676.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44647500 81.491 -424.587 355.5 -424.587 301.553 -69.7687 355.5 -69.7687 153.83 GPRESSURE: 44647500 44.1227 -303.175 223.099 -490.257 377.611 -37.7976 419.99 -178.363 188.625 PRESSAVG: 44647500 -3.8518 11.5353 18.858 11.5353 -52.3655 62.5498 18.858 62.5498 -21.1275 GPRESSAVG: 44647500 -4.52765 12.3393 19.6799 12.4741 -52.8259 62.5943 20.2947 62.0334 -20.4255 TIMING: 44647500 CPU: 57676.2, 0.00971389/step Wall: 57676.2, 0.00971389/step, 14.4427 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44647500 1901.7437 10428.3287 6910.7818 97.6906 -81335.3506 556.7818 0.0000 0.0000 24177.3071 -37262.7167 307.2484 -61440.0239 -37088.9081 309.5775 178.9581 203.4530 348594.8702 -25.7816 -25.9263 PRESSURE: 44648000 207.543 -69.9718 63.3688 -69.9718 -160.391 90.7549 63.3688 90.7549 64.955 GPRESSURE: 44648000 156.033 33.9111 4.1221 -166.786 -107.997 2.67278 43.1346 19.3803 239.326 PRESSAVG: 44648000 -34.8125 -22.0492 5.23367 -22.0492 -4.30409 67.673 5.23367 67.673 -20.8347 GPRESSAVG: 44648000 -34.5663 -22.1172 5.55741 -22.4187 -3.11955 66.4136 5.57594 69.5037 -20.3599 TIMING: 44648000 CPU: 57681.1, 0.00975337/step Wall: 57681.1, 0.00975337/step, 14.5 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44648000 1904.8245 10340.6370 6914.2727 88.6624 -80852.3743 350.1383 0.0000 0.0000 24388.4720 -36865.3674 309.9319 -61253.8394 -36683.1624 310.2533 37.3692 95.7873 350466.1510 -19.9837 -19.3486 PRESSURE: 44648500 -391.003 -56.6837 -38.3003 -56.6837 306.356 -70.0345 -38.3003 -70.0345 504.812 GPRESSURE: 44648500 -163.91 -91.4279 -141.218 -274.942 166.286 112.363 61.8011 -73.669 494.517 PRESSAVG: 44648500 1.19255 -17.5552 -27.2845 -17.5552 -5.94869 -18.0733 -27.2845 -18.0733 -14.6521 GPRESSAVG: 44648500 -0.0874632 -17.9003 -26.6392 -20.385 -6.98732 -15.9531 -26.6611 -19.4388 -13.3724 TIMING: 44648500 CPU: 57686, 0.00972387/step Wall: 57686, 0.00972387/step, 14.4548 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44648500 1945.7663 10392.5329 6860.3625 97.1253 -81264.4234 676.4219 0.0000 0.0000 24434.8981 -36857.3163 310.5219 -61292.2144 -36672.8426 310.1195 140.0548 165.6309 350827.0351 -6.4694 -6.8157 LDB: ============= START OF LOAD BALANCING ============== 57692 LDB: ============== END OF LOAD BALANCING =============== 57692 LDB: =============== DONE WITH MIGRATION ================ 57692 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57692.4 LDB: Largest compute 2522 load 0.042375 is 12.8% of average load 0.331359 LDB: Average compute 0.012475 is 3.8% of average load 0.331359 LDB: TIME 57692.4 LOAD: AVG 0.331359 MAX 0.356243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57692.4 LOAD: AVG 0.331359 MAX 0.356243 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57692.4 LOAD: AVG 0.331359 MAX 0.350576 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57692.4 LDB: =============== DONE WITH MIGRATION ================ 57692.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44649000 68.4934 -171.39 -2.621 -171.39 24.1872 353.84 -2.621 353.84 220.795 GPRESSURE: 44649000 66.1501 -286.286 40.0044 5.01667 37.5962 379.191 152.59 151.569 216.812 PRESSAVG: 44649000 -27.3943 -67.9059 0.36644 -67.9059 -13.5116 7.28785 0.36644 7.28785 24.4083 GPRESSAVG: 44649000 -26.4284 -70.3696 -0.144435 -66.3609 -15.1589 7.96955 0.0453934 5.5529 23.3875 TIMING: 44649000 CPU: 57690.8, 0.00974556/step Wall: 57690.8, 0.00974556/step, 14.4857 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44649000 1913.1799 10402.0272 6840.2193 95.5736 -81184.6200 554.6189 0.0000 0.0000 24539.0278 -36839.9733 311.8452 -61379.0011 -36651.4708 311.9050 104.4918 106.8527 349743.3564 -5.4992 -6.0666 PRESSURE: 44649500 379.282 215.081 -367.387 215.081 -450.145 329.42 -367.387 329.42 158.12 GPRESSURE: 44649500 286.818 -7.49057 -351.141 110.466 -360.419 301.29 -251.804 84.5972 215.023 PRESSAVG: 44649500 29.873 -53.2501 -26.0719 -53.2501 25.448 67.8224 -26.0719 67.8224 16.0878 GPRESSAVG: 44649500 29.5089 -54.0865 -27.0266 -54.6802 26.2462 66.876 -27.1355 67.8749 16.7075 TIMING: 44649500 CPU: 57695.7, 0.00967456/step Wall: 57695.7, 0.00967456/step, 14.3788 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44649500 1898.3070 10342.0752 6827.6690 76.4874 -80991.3217 410.1298 0.0000 0.0000 24501.4606 -36935.1926 311.3677 -61436.6533 -36772.0378 311.2290 29.0858 47.1409 349761.8774 23.8029 24.1542 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 334.408 14.2997 -46.1822 14.2997 159.08 -90.1393 -46.1822 -90.1393 -103.625 GPRESSURE: 44650000 357.431 228.901 36.7796 97.8037 192.162 -101.394 -318.893 -188.695 -47.4929 PRESSAVG: 44650000 -2.10663 -38.2598 -23.6776 -38.2598 20.091 16.8791 -23.6776 16.8791 -2.19006 GPRESSAVG: 44650000 -0.00738611 -37.4649 -21.4162 -39.3989 21.127 17.9319 -23.6068 17.7638 -2.19764 TIMING: 44650000 CPU: 57700.5, 0.00976219/step Wall: 57700.5, 0.00976219/step, 14.5077 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44650000 1913.4396 10465.9839 6861.1001 92.7453 -81486.4585 917.0490 0.0000 0.0000 24342.4475 -36893.6931 309.3470 -61236.1406 -36719.3920 311.6199 129.9546 167.3667 351429.6363 5.2648 6.3073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44650000 PRESSURE: 44650500 -182.489 245.298 -361.925 245.298 41.4962 -50.2315 -361.925 -50.2315 594.97 GPRESSURE: 44650500 -101.419 77.8964 -181.108 251.357 107.328 -38.0676 -147.643 -23.4698 534.286 PRESSAVG: 44650500 18.3825 -30.0814 54.4132 -30.0814 9.82502 -2.57644 54.4132 -2.57644 0.310825 GPRESSAVG: 44650500 15.7965 -31.8193 52.3879 -30.0174 10.3231 -2.61473 54.6335 -2.01767 -0.0730558 TIMING: 44650500 CPU: 57705.4, 0.0096768/step Wall: 57705.4, 0.0096768/step, 14.3795 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44650500 1906.0377 10530.2976 6903.4867 93.5694 -81503.2912 541.3048 0.0000 0.0000 24617.2651 -36911.3299 312.8394 -61528.5950 -36723.9146 311.0071 151.3256 180.0650 348420.2836 9.5061 8.6822 LDB: ============= START OF LOAD BALANCING ============== 57707.6 LDB: ============== END OF LOAD BALANCING =============== 57707.6 LDB: =============== DONE WITH MIGRATION ================ 57707.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57708 LDB: Largest compute 2503 load 0.044972 is 13.5% of average load 0.331897 LDB: Average compute 0.012502 is 3.8% of average load 0.331897 LDB: TIME 57708 LOAD: AVG 0.331897 MAX 0.356772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57708 LOAD: AVG 0.331897 MAX 0.356772 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57708 LOAD: AVG 0.331897 MAX 0.350662 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57708 LDB: =============== DONE WITH MIGRATION ================ 57708 Info: useSync: 1 useProxySync: 0 PRESSURE: 44651000 -411.611 40.3335 -242.498 40.3335 -256.923 116.522 -242.498 116.522 349.051 GPRESSURE: 44651000 -302.501 -160.417 -275.111 61.5476 -101.263 30.0427 59.9329 76.2974 145.747 PRESSAVG: 44651000 -43.0849 -10.3898 18.0139 -10.3898 35.7579 -21.937 18.0139 -21.937 -13.4611 GPRESSAVG: 44651000 -41.6223 -6.73845 16.7481 -9.73473 33.0875 -21.9664 18.0408 -21.7127 -13.442 TIMING: 44651000 CPU: 57710.3, 0.00977433/step Wall: 57710.3, 0.00977433/step, 14.523 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44651000 1899.8680 10392.5497 6925.9658 89.0813 -81293.4777 532.7805 0.0000 0.0000 24302.0069 -37151.2255 308.8331 -61453.2324 -36982.7064 310.0915 -106.4941 -86.0058 350773.7649 -6.9294 -7.3256 PRESSURE: 44651500 613.209 -93.3951 13.0214 -93.3951 243.855 -167.89 13.0214 -167.89 93.322 GPRESSURE: 44651500 417.292 43.2652 78.895 -98.1375 382.68 -127.482 150.972 -142.68 190.565 PRESSAVG: 44651500 -111.78 -58.7388 3.78708 -58.7388 79.7542 -4.44765 3.78708 -4.44765 -8.18576 GPRESSAVG: 44651500 -112.757 -59.4509 3.20485 -56.3492 79.2685 -4.04846 6.72251 -4.62449 -6.93332 TIMING: 44651500 CPU: 57715.1, 0.00971488/step Wall: 57715.1, 0.00971489/step, 14.4334 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44651500 1914.4187 10387.3645 6921.3536 85.7985 -81433.8416 567.7115 0.0000 0.0000 24233.8084 -37323.3864 307.9664 -61557.1948 -37149.6811 308.8012 316.7954 330.1791 350215.5733 -13.4037 -13.4738 PRESSURE: 44652000 -192.376 50.7138 54.8385 50.7138 -112.122 193.767 54.8385 193.767 -303.833 GPRESSURE: 44652000 -205.714 -6.15706 -7.01688 81.2179 -34.9819 122.656 74.9272 335.756 -299.846 PRESSAVG: 44652000 22.3692 -49.7669 5.21565 -49.7669 53.8946 -45.974 5.21565 -45.974 33.5797 GPRESSAVG: 44652000 24.2978 -49.7949 4.13737 -49.2914 53.731 -46.1746 4.07318 -45.3021 32.6479 TIMING: 44652000 CPU: 57720, 0.00979167/step Wall: 57720, 0.00979167/step, 14.5461 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44652000 1868.4874 10409.2846 6905.5262 77.9674 -81112.4037 445.1589 0.0000 0.0000 24343.4515 -37062.5276 309.3597 -61405.9791 -36883.7077 309.4325 -202.7772 -180.1807 350336.2339 36.6145 36.8922 LDB: ============= START OF LOAD BALANCING ============== 57723.2 LDB: ============== END OF LOAD BALANCING =============== 57723.2 LDB: =============== DONE WITH MIGRATION ================ 57723.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57723.6 LDB: Largest compute 2514 load 0.043307 is 13.1% of average load 0.330103 LDB: Average compute 0.012474 is 3.8% of average load 0.330103 LDB: TIME 57723.6 LOAD: AVG 0.330103 MAX 0.348548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57723.6 LOAD: AVG 0.330103 MAX 0.348548 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57723.6 LOAD: AVG 0.330103 MAX 0.348548 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57723.6 LDB: =============== DONE WITH MIGRATION ================ 57723.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44652500 45.5754 85.5573 -272.461 85.5573 -215.004 62.9004 -272.461 62.9004 144.968 GPRESSURE: 44652500 9.77246 110.584 -144.53 10.1696 -237.375 -107.228 -263.977 150.236 267.44 PRESSAVG: 44652500 10.5514 -49.1043 65.0188 -49.1043 0.302265 -23.8018 65.0188 -23.8018 14.3091 GPRESSAVG: 44652500 11.8452 -50.0207 67.0816 -50.8536 0.223902 -23.0031 66.2111 -24.3016 14.3715 TIMING: 44652500 CPU: 57724.9, 0.00974207/step Wall: 57724.9, 0.00974207/step, 14.471 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44652500 1924.5610 10397.0461 6860.6315 98.8885 -81395.7121 660.8104 0.0000 0.0000 24365.3470 -37088.4277 309.6380 -61453.7746 -36908.2667 310.1698 -8.1538 13.2794 350273.7383 8.3876 8.8135 PRESSURE: 44653000 123.38 -495.428 -84.2515 -495.428 -147.958 -220.819 -84.2515 -220.819 -631.458 GPRESSURE: 44653000 287.946 -452 17.4127 -433.318 -52.7739 -137.718 -53.9209 -238.454 -814.748 PRESSAVG: 44653000 -9.0011 -74.5685 -47.4988 -74.5685 -33.4858 -4.53963 -47.4988 -4.53963 -1.57462 GPRESSAVG: 44653000 -7.62198 -74.0206 -47.3243 -75.8949 -31.564 -4.40148 -50.1117 -4.994 -1.01928 TIMING: 44653000 CPU: 57729.8, 0.00972955/step Wall: 57729.8, 0.00972955/step, 14.4511 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44653000 1902.7225 10409.2021 6871.1859 89.1332 -81031.4273 466.7500 0.0000 0.0000 24454.9850 -36837.4485 310.7771 -61292.4336 -36665.7877 311.2674 -218.6784 -193.1921 352578.5397 -14.6872 -13.4018 PRESSURE: 44653500 162.587 91.4105 421.455 91.4105 279.81 -117.853 421.455 -117.853 395.24 GPRESSURE: 44653500 130.282 129.975 369.743 174.116 311.769 -218.021 344.157 60.6991 453.444 PRESSAVG: 44653500 -76.3625 -73.797 -5.40096 -73.797 60.4409 20.7888 -5.40096 20.7888 4.90854 GPRESSAVG: 44653500 -77.38 -74.2009 -5.65404 -71.4198 59.3051 22.2897 -7.31077 19.7169 4.12022 TIMING: 44653500 CPU: 57734.6, 0.00973774/step Wall: 57734.6, 0.00973774/step, 14.4619 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44653500 1923.9167 10465.9237 6853.5415 103.0281 -81579.5893 806.5838 0.0000 0.0000 24499.0959 -36927.4995 311.3377 -61426.5954 -36749.2050 311.7592 279.2124 298.4985 351009.9268 -3.6710 -4.6515 LDB: ============= START OF LOAD BALANCING ============== 57738.8 LDB: ============== END OF LOAD BALANCING =============== 57738.8 LDB: =============== DONE WITH MIGRATION ================ 57738.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57739.2 LDB: Largest compute 2779 load 0.040427 is 12.3% of average load 0.330010 LDB: Average compute 0.012450 is 3.8% of average load 0.330010 LDB: TIME 57739.2 LOAD: AVG 0.33001 MAX 0.354473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57739.2 LOAD: AVG 0.33001 MAX 0.354473 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57739.2 LOAD: AVG 0.33001 MAX 0.349018 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57739.2 LDB: =============== DONE WITH MIGRATION ================ 57739.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44654000 -102.417 123.825 -280.354 123.825 174.016 139.977 -280.354 139.977 524.245 GPRESSURE: 44654000 -81.2821 90.5972 -359.577 111.417 277.297 163.167 -242.947 211.719 437.933 PRESSAVG: 44654000 -38.2402 -45.1706 18.7748 -45.1706 33.2422 58.5091 18.7748 58.5091 4.43967 GPRESSAVG: 44654000 -35.9543 -44.6702 19.2094 -45.6293 33.3101 58.3973 16.1481 57.3659 2.72093 TIMING: 44654000 CPU: 57739.5, 0.00979944/step Wall: 57739.5, 0.00979945/step, 14.5522 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44654000 1931.2297 10365.3266 6843.3539 90.0723 -81374.5311 702.2405 0.0000 0.0000 24393.9981 -37048.3099 310.0021 -61442.3080 -36877.4963 310.7620 198.6145 211.3160 352055.7558 -0.1861 0.0256 PRESSURE: 44654500 420.226 133.255 -464.655 133.255 425.236 -108.648 -464.655 -108.648 355.022 GPRESSURE: 44654500 505.695 54.655 -455.613 47.1566 296.156 -125.682 -418.699 29.8996 470.633 PRESSAVG: 44654500 -27.758 -25.139 -15.982 -25.139 7.89792 35.9292 -15.982 35.9292 33.9376 GPRESSAVG: 44654500 -28.9647 -25.8524 -16.7875 -23.3524 5.77396 34.241 -17.0708 37.3652 35.2497 TIMING: 44654500 CPU: 57744.4, 0.00976898/step Wall: 57744.4, 0.00976898/step, 14.5056 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44654500 1915.3821 10431.9688 6877.4003 92.0451 -81224.0048 657.7373 0.0000 0.0000 24443.0204 -36806.4507 310.6251 -61249.4712 -36628.1740 310.7791 400.1614 424.1609 348914.4980 4.6925 4.0196 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 -208.996 -436.8 113.658 -436.8 -270.162 -304.886 113.658 -304.886 -514.29 GPRESSURE: 44655000 -199.029 -312.47 129.832 -449.174 -189.631 -138.631 219.249 -342.682 -475.623 PRESSAVG: 44655000 -6.64229 -1.16481 -63.3739 -1.16481 20.2709 6.40927 -63.3739 6.40927 21.1312 GPRESSAVG: 44655000 -6.99877 0.429762 -63.2468 -1.86547 22.2195 8.57534 -64.4094 6.73095 21.7 TIMING: 44655000 CPU: 57749.3, 0.00972119/step Wall: 57749.3, 0.00972119/step, 14.4333 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44655000 1921.3005 10473.2881 6854.2928 93.5058 -81336.6502 467.7475 0.0000 0.0000 24465.6664 -37060.8491 310.9129 -61526.5155 -36881.5810 311.1999 -331.1492 -288.0942 350722.9324 11.5866 12.3069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44655000 LDB: ============= START OF LOAD BALANCING ============== 57754.4 LDB: ============== END OF LOAD BALANCING =============== 57754.4 LDB: =============== DONE WITH MIGRATION ================ 57754.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57754.7 LDB: Largest compute 2514 load 0.041774 is 12.6% of average load 0.330954 LDB: Average compute 0.012448 is 3.8% of average load 0.330954 LDB: TIME 57754.7 LOAD: AVG 0.330954 MAX 0.353804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57754.8 LOAD: AVG 0.330954 MAX 0.353804 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57754.8 LOAD: AVG 0.330954 MAX 0.350421 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57754.8 LDB: =============== DONE WITH MIGRATION ================ 57754.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44655500 250.88 -204.72 282.413 -204.72 351.219 -254.849 282.413 -254.849 354.007 GPRESSURE: 44655500 414.914 -127.239 254.726 -265.706 310.43 -151.487 295.697 -245.795 349.629 PRESSAVG: 44655500 -77.5273 -32.4667 -36.2409 -32.4667 59.6998 -18.7578 -36.2409 -18.7578 -30.6245 GPRESSAVG: 44655500 -76.6507 -31.8966 -36.3684 -31.6114 59.9939 -21.295 -32.9768 -16.8372 -29.9007 TIMING: 44655500 CPU: 57754.1, 0.00973988/step Wall: 57754.1, 0.00973988/step, 14.4597 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44655500 1888.3938 10394.0859 6917.6314 86.8651 -81796.8045 973.5364 0.0000 0.0000 24454.8564 -37081.4355 310.7755 -61536.2919 -36904.6956 311.1279 318.7020 358.3245 350181.3842 -16.1506 -15.5192 PRESSURE: 44656000 223.251 -111.443 245.845 -111.443 342.333 -111.521 245.845 -111.521 -158.416 GPRESSURE: 44656000 165.318 -54.8611 134.705 -83.1555 324.474 -205.371 146.568 8.53832 -20.7727 PRESSAVG: 44656000 6.75351 -11.1043 34.7725 -11.1043 49.606 -14.2422 34.7725 -14.2422 0.801275 GPRESSAVG: 44656000 7.7727 -11.9835 34.0439 -10.2088 50.2611 -15.8043 34.0818 -16.53 -0.0464054 TIMING: 44656000 CPU: 57759, 0.00973736/step Wall: 57759, 0.00973736/step, 14.4546 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44656000 1852.5831 10567.8523 6893.4576 93.4530 -81810.7464 631.7765 0.0000 0.0000 24405.6015 -37366.0224 310.1496 -61771.6239 -37189.1822 309.4228 135.7229 156.3398 350009.3972 19.0536 19.3291 PRESSURE: 44656500 -141.941 -176.682 153.414 -176.682 -151.354 151.752 153.414 151.752 223.52 GPRESSURE: 44656500 -73.8543 -134.406 279.488 -235.65 -206.871 154.248 -11.3746 372.745 206.83 PRESSAVG: 44656500 -23.6441 40.6809 -11.1062 40.6809 64.2902 2.158 -11.1062 2.158 0.543795 GPRESSAVG: 44656500 -23.8116 39.7511 -10.9974 42.4027 64.8645 3.23937 -10.6919 4.65425 -0.452671 TIMING: 44656500 CPU: 57763.9, 0.00972963/step Wall: 57763.9, 0.00972963/step, 14.4417 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44656500 1904.7956 10578.1549 6879.7900 89.8519 -81429.2370 349.6569 0.0000 0.0000 24390.7407 -37236.2469 309.9607 -61626.9876 -37066.6903 309.8766 -23.2583 -24.6317 348779.3637 13.7299 13.5334 LDB: ============= START OF LOAD BALANCING ============== 57770 LDB: ============== END OF LOAD BALANCING =============== 57770 LDB: =============== DONE WITH MIGRATION ================ 57770 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57770.3 LDB: Largest compute 2796 load 0.044907 is 13.6% of average load 0.331036 LDB: Average compute 0.012519 is 3.8% of average load 0.331036 LDB: TIME 57770.4 LOAD: AVG 0.331036 MAX 0.356517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57770.4 LOAD: AVG 0.331036 MAX 0.356517 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57770.4 LOAD: AVG 0.331036 MAX 0.350142 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57770.4 LDB: =============== DONE WITH MIGRATION ================ 57770.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44657000 -130.558 165.355 48.1715 165.355 343.852 -52.2562 48.1715 -52.2562 -434.691 GPRESSURE: 44657000 -80.4786 62.9318 52.3949 166.255 289.899 -186.804 4.76639 -134.987 -357.853 PRESSAVG: 44657000 23.5798 20.0093 -2.42549 20.0093 29.8243 20.5021 -2.42549 20.5021 14.0047 GPRESSAVG: 44657000 23.7073 20.074 -1.89721 19.861 30.1788 19.7499 -2.53009 21.1021 15.6968 TIMING: 44657000 CPU: 57768.8, 0.00976398/step Wall: 57768.8, 0.00976398/step, 14.4914 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44657000 1905.3888 10480.0655 6853.8332 83.6693 -81759.0945 620.0673 0.0000 0.0000 24504.6461 -37311.4243 311.4082 -61816.0704 -37141.4200 309.6875 -73.7991 -49.4777 349689.9127 22.4696 23.1943 PRESSURE: 44657500 -102.495 202.728 -117.078 202.728 -427.051 209.18 -117.078 209.18 -271.323 GPRESSURE: 44657500 -68.5329 119.584 -211.103 288.07 -382.255 157.538 -96.145 90.1453 -282.476 PRESSAVG: 44657500 -33.2512 -15.0248 -4.10242 -15.0248 26.7578 13.4576 -4.10242 13.4576 -1.00839 GPRESSAVG: 44657500 -33.8143 -17.0627 -4.36141 -12.4724 26.7658 12.4162 -3.413 13.9646 -2.66289 TIMING: 44657500 CPU: 57773.6, 0.00972328/step Wall: 57773.6, 0.00972328/step, 14.4296 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44657500 1941.1327 10319.1526 6905.7420 97.4103 -81241.9906 400.6771 0.0000 0.0000 24383.8787 -37193.9970 309.8735 -61577.8758 -37011.0485 309.6679 -266.9564 -244.4213 351436.2573 -2.5006 -3.2371 PRESSURE: 44658000 -0.328965 76.9382 250.743 76.9382 77.2123 203.779 250.743 203.779 -84.9051 GPRESSURE: 44658000 -137.894 191.714 175.261 131.014 88.5126 263.775 253.635 -46.4013 19.4812 PRESSAVG: 44658000 -33.3483 -8.81137 -16.8415 -8.81137 14.4952 -38.4399 -16.8415 -38.4399 16.2185 GPRESSAVG: 44658000 -31.8712 -7.45762 -16.1023 -10.8571 13.5506 -41.4854 -17.4996 -37.1881 16.2696 TIMING: 44658000 CPU: 57778.5, 0.00975414/step Wall: 57778.5, 0.00975414/step, 14.4741 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44658000 1919.2525 10407.1114 6900.0678 76.5706 -81763.5276 716.5707 0.0000 0.0000 24523.4444 -37220.5103 311.6471 -61743.9546 -37051.4422 309.4391 -2.6739 -9.9668 350151.7615 -0.8782 -0.6837 PRESSURE: 44658500 212.42 -73.6652 -240.732 -73.6652 -228.176 191.985 -240.732 191.985 -454.1 GPRESSURE: 44658500 245.945 -21.956 -311.372 10.2028 -159.374 -14.0246 -216.91 -14.105 -513.358 PRESSAVG: 44658500 -15.8573 -8.78773 -17.9777 -8.78773 51.3323 30.3086 -17.9777 30.3086 0.150461 GPRESSAVG: 44658500 -15.2291 -11.3401 -17.0746 -5.99855 49.1374 30.7678 -20.1708 29.8039 -0.357831 TIMING: 44658500 CPU: 57783.4, 0.00973599/step Wall: 57783.4, 0.00973598/step, 14.4458 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44658500 1933.0267 10338.2343 6894.8975 87.4796 -81550.7769 635.5921 0.0000 0.0000 24503.8204 -37157.7263 311.3977 -61661.5467 -36974.9316 309.6994 -156.6183 -142.2625 351438.4558 11.8752 11.1835 LDB: ============= START OF LOAD BALANCING ============== 57785.6 LDB: ============== END OF LOAD BALANCING =============== 57785.6 LDB: =============== DONE WITH MIGRATION ================ 57785.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57786 LDB: Largest compute 2754 load 0.041396 is 12.5% of average load 0.331388 LDB: Average compute 0.012454 is 3.8% of average load 0.331388 LDB: TIME 57786 LOAD: AVG 0.331388 MAX 0.352739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57786 LOAD: AVG 0.331388 MAX 0.352739 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57786 LOAD: AVG 0.331388 MAX 0.35025 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57786 LDB: =============== DONE WITH MIGRATION ================ 57786 Info: useSync: 1 useProxySync: 0 PRESSURE: 44659000 310.151 24.0342 82.6045 24.0342 626.789 370.114 82.6045 370.114 218.935 GPRESSURE: 44659000 418.321 155.251 78.9268 -48.5511 625.275 361.284 -88.1969 160.564 154.735 PRESSAVG: 44659000 -53.6138 -64.5845 0.73553 -64.5845 1.95411 -26.126 0.73553 -26.126 5.54136 GPRESSAVG: 44659000 -52.9923 -62.6161 0.777053 -66.4641 1.83568 -26.635 0.512501 -26.4148 4.19256 TIMING: 44659000 CPU: 57788.2, 0.00973537/step Wall: 57788.2, 0.00973537/step, 14.4435 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44659000 1902.9454 10421.9071 6819.3099 84.0659 -81488.7190 644.2859 0.0000 0.0000 24332.7795 -37283.4254 309.2241 -61616.2049 -37101.0571 309.6418 385.2915 399.4436 350069.6994 -15.3728 -15.6547 PRESSURE: 44659500 268.677 24.1617 -138.804 24.1617 -338.069 -213.831 -138.804 -213.831 79.4852 GPRESSURE: 44659500 247.456 205.295 -366.881 -228.328 -300.046 -157.601 -3.41463 -31.5795 173.47 PRESSAVG: 44659500 35.073 -54.0641 -41.8013 -54.0641 29.3531 -45.4386 -41.8013 -45.4386 8.74021 GPRESSAVG: 44659500 34.3713 -55.9628 -39.9856 -53.2176 28.9738 -47.1919 -40.4324 -45.6138 9.94099 TIMING: 44659500 CPU: 57793, 0.00961647/step Wall: 57793, 0.00961647/step, 14.2658 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44659500 1894.3933 10501.4842 6900.0552 87.0949 -81365.5528 672.4988 0.0000 0.0000 24288.3573 -37021.6691 308.6596 -61310.0264 -36852.9075 309.3083 3.3645 40.2932 350823.0990 24.3888 24.4287 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 116.907 -243.817 170.127 -243.817 332.067 -235.174 170.127 -235.174 -241.064 GPRESSURE: 44660000 231.49 -229.735 106.557 -315.214 310.431 -207.704 33.3212 -275.84 -293.983 PRESSAVG: 44660000 -27.7435 -12.0433 -58.1893 -12.0433 18.3269 -12.5614 -58.1893 -12.5614 4.29077 GPRESSAVG: 44660000 -27.9147 -11.9327 -59.2408 -9.87457 16.8087 -11.1847 -59.3769 -13.6445 3.98851 TIMING: 44660000 CPU: 57797.9, 0.00972706/step Wall: 57797.9, 0.00972706/step, 14.4285 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44660000 1884.6189 10474.8370 6868.1937 98.4225 -81336.6717 455.0933 0.0000 0.0000 24280.4162 -37275.0901 308.5587 -61555.5063 -37091.7814 309.4513 69.3035 82.6462 350041.6163 -1.7086 -2.3725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44660000 LDB: ============= START OF LOAD BALANCING ============== 57801.1 LDB: ============== END OF LOAD BALANCING =============== 57801.1 LDB: =============== DONE WITH MIGRATION ================ 57801.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57801.4 LDB: Largest compute 77 load 0.042179 is 12.8% of average load 0.330161 LDB: Average compute 0.012488 is 3.8% of average load 0.330161 LDB: TIME 57801.4 LOAD: AVG 0.330161 MAX 0.354774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57801.4 LOAD: AVG 0.330161 MAX 0.354774 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57801.4 LOAD: AVG 0.330161 MAX 0.3496 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57801.5 LDB: =============== DONE WITH MIGRATION ================ 57801.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44660500 186.254 42.6598 -531.374 42.6598 354.141 170.609 -531.374 170.609 -312.385 GPRESSURE: 44660500 166.483 94.6998 -595.442 60.8703 359.445 229.727 -338.1 119.822 -291.727 PRESSAVG: 44660500 -41.7166 -23.9767 -89.2591 -23.9767 71.4995 53.3269 -89.2591 53.3269 -32.5908 GPRESSAVG: 44660500 -40.2577 -26.2341 -89.2329 -23.1772 69.3306 52.1034 -88.6261 52.3875 -31.8722 TIMING: 44660500 CPU: 57802.7, 0.00964348/step Wall: 57802.7, 0.00964348/step, 14.3032 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44660500 1861.8289 10448.9957 6860.9019 92.4392 -81099.1024 479.3989 0.0000 0.0000 24199.5493 -37155.9885 307.5310 -61355.5377 -36971.8689 309.2978 76.0035 78.0668 350629.8205 -0.9360 -0.9331 PRESSURE: 44661000 -146.814 -277.878 -10.7642 -277.878 -31.8428 -99.1368 -10.7642 -99.1368 203.02 GPRESSURE: 44661000 -333.431 -344.17 -229.25 -197.802 298.202 164.979 67.9727 -308.622 168.974 PRESSAVG: 44661000 12.6724 19.2485 -23.2608 19.2485 11.47 0.632532 -23.2608 0.632532 -9.24722 GPRESSAVG: 44661000 11.3457 21.277 -23.1688 19.8871 13.2135 1.68304 -21.134 -0.511938 -12.5015 TIMING: 44661000 CPU: 57807.5, 0.00963395/step Wall: 57807.5, 0.00963395/step, 14.2877 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44661000 1895.6297 10404.9796 6776.0281 97.2256 -81348.1959 560.6913 0.0000 0.0000 24239.3726 -37374.2691 308.0371 -61613.6417 -37195.1965 308.1732 8.1209 44.5817 348980.2847 4.9651 4.0192 PRESSURE: 44661500 -297.22 49.9197 108.204 49.9197 -277.341 -112.124 108.204 -112.124 -123.22 GPRESSURE: 44661500 -247.956 -47.8247 -19.8861 29.8191 -185.549 45.1952 40.7356 -67.9024 -188.612 PRESSAVG: 44661500 -80.0306 23.366 -41.0452 23.366 66.875 45.1423 -41.0452 45.1423 0.521633 GPRESSAVG: 44661500 -80.8352 23.0843 -43.0469 24.4139 67.4699 44.5899 -40.7197 46.8972 2.51692 TIMING: 44661500 CPU: 57812.4, 0.00970187/step Wall: 57812.4, 0.00970187/step, 14.3871 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44661500 1926.7828 10410.2441 6895.1549 86.2377 -81514.5354 553.6587 0.0000 0.0000 24297.6622 -37344.7950 308.7779 -61642.4572 -37172.5819 309.2856 -232.5937 -207.3724 350513.8748 -4.2113 -3.6161 LDB: ============= START OF LOAD BALANCING ============== 57816.5 LDB: ============== END OF LOAD BALANCING =============== 57816.5 LDB: =============== DONE WITH MIGRATION ================ 57816.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57816.9 LDB: Largest compute 2514 load 0.043124 is 13.0% of average load 0.331559 LDB: Average compute 0.012471 is 3.8% of average load 0.331559 LDB: TIME 57816.9 LOAD: AVG 0.331559 MAX 0.3579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57816.9 LOAD: AVG 0.331559 MAX 0.3579 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57816.9 LOAD: AVG 0.331559 MAX 0.351197 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57816.9 LDB: =============== DONE WITH MIGRATION ================ 57816.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44662000 -73.0002 34.8889 30.4906 34.8889 -62.6172 107.124 30.4906 107.124 -48.7638 GPRESSURE: 44662000 27.8407 -100.481 185.602 193.678 -92.4337 102.587 -49.656 -123.915 -12.2617 PRESSAVG: 44662000 -86.9844 19.1311 22.2349 19.1311 78.233 115.432 22.2349 115.432 -11.9452 GPRESSAVG: 44662000 -86.1859 17.9596 23.3871 17.3699 76.9592 116.243 22.798 115.914 -11.4224 TIMING: 44662000 CPU: 57817.3, 0.00974361/step Wall: 57817.3, 0.00974361/step, 14.4476 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44662000 1858.3214 10452.4210 6917.6315 85.4289 -81353.8323 525.7908 0.0000 0.0000 24184.4194 -37329.8193 307.3387 -61514.2387 -37152.8146 308.6730 -61.4604 -25.6183 350321.9957 -6.8989 -6.8830 PRESSURE: 44662500 101.875 -247.027 -2.26549 -247.027 -122.053 -63.4656 -2.26549 -63.4656 -70.9012 GPRESSURE: 44662500 131.492 -247.202 132.86 -20.7622 78.8596 -25.7969 129.631 -108.564 -143.762 PRESSAVG: 44662500 -61.0965 4.39187 43.3439 4.39187 32.028 57.0257 43.3439 57.0257 33.5095 GPRESSAVG: 44662500 -60.2619 2.80086 40.9186 3.81719 31.8749 57.6565 43.4878 57.5549 30.7526 TIMING: 44662500 CPU: 57822.1, 0.00971926/step Wall: 57822.1, 0.00971926/step, 14.4101 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44662500 1889.4440 10459.7031 6941.6988 91.2094 -81678.6304 710.1770 0.0000 0.0000 24230.1410 -37356.2571 307.9198 -61586.3981 -37181.4044 308.6076 -30.3597 22.1967 349822.3956 1.4803 0.7885 PRESSURE: 44663000 -324.941 -83.6417 37.8435 -83.6417 24.4916 93.4198 37.8435 93.4198 468.296 GPRESSURE: 44663000 -198.039 -200.404 10.942 -113.394 -38.1947 42.0449 139.78 6.17123 443.282 PRESSAVG: 44663000 -49.5151 -56.1833 85.076 -56.1833 60.4783 -6.77921 85.076 -6.77921 -36.3449 GPRESSAVG: 44663000 -49.9852 -55.7607 85.9758 -56.0085 60.867 -7.02992 84.1424 -5.80314 -37.563 TIMING: 44663000 CPU: 57826.9, 0.00965251/step Wall: 57826.9, 0.00965251/step, 14.3098 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44663000 1937.4483 10459.5961 6899.6566 80.5881 -81359.2742 688.0153 0.0000 0.0000 24377.5265 -36916.4432 309.7928 -61293.9698 -36741.8465 309.6277 55.9488 69.0160 351031.5300 -8.4605 -8.8937 LDB: ============= START OF LOAD BALANCING ============== 57832.1 LDB: ============== END OF LOAD BALANCING =============== 57832.1 LDB: =============== DONE WITH MIGRATION ================ 57832.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57832.5 LDB: Largest compute 2514 load 0.040994 is 12.4% of average load 0.329684 LDB: Average compute 0.012427 is 3.8% of average load 0.329684 LDB: TIME 57832.5 LOAD: AVG 0.329684 MAX 0.351273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57832.5 LOAD: AVG 0.329684 MAX 0.351273 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57832.5 LOAD: AVG 0.329684 MAX 0.348854 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57832.5 LDB: =============== DONE WITH MIGRATION ================ 57832.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44663500 -279.026 -89.4577 -41.2913 -89.4577 42.3841 -177.12 -41.2913 -177.12 -58.5855 GPRESSURE: 44663500 -188.727 -164.444 -118.442 -101.138 -50.4616 -231.262 184.912 -172.96 -15.5886 PRESSAVG: 44663500 -27.9043 -29.6055 39.792 -29.6055 -2.49864 2.27585 39.792 2.27585 8.21329 GPRESSAVG: 44663500 -26.8348 -29.2401 42.1051 -29.7877 -4.89464 1.88414 39.3315 1.17639 8.1901 TIMING: 44663500 CPU: 57831.9, 0.00981777/step Wall: 57831.9, 0.00981777/step, 14.5535 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44663500 1941.3669 10377.8351 6884.3028 74.6396 -81447.4924 696.6313 0.0000 0.0000 24450.6838 -37022.0329 310.7225 -61472.7167 -36850.6868 311.0364 -98.4092 -84.9256 351627.9102 -7.3966 -7.8464 PRESSURE: 44664000 378.743 -52.3543 -148.714 -52.3543 51.8313 118.51 -148.714 118.51 -313.085 GPRESSURE: 44664000 304.337 55.5533 -153.251 -179.537 73.9186 77.0662 -109.226 131.489 -210.043 PRESSAVG: 44664000 -80.603 -18.3259 -22.3074 -18.3259 -11.0361 16.17 -22.3074 16.17 -8.77202 GPRESSAVG: 44664000 -79.9703 -19.0488 -21.6348 -18.5948 -11.9785 16.4486 -23.0952 17.1354 -7.9681 TIMING: 44664000 CPU: 57836.7, 0.00969966/step Wall: 57836.7, 0.00969966/step, 14.3771 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44664000 1847.6233 10496.7669 6873.5053 87.3662 -81406.1885 660.3163 0.0000 0.0000 24467.0620 -36973.5485 310.9306 -61440.6105 -36808.2643 310.0248 39.1630 56.0708 349895.9337 -33.4704 -33.3056 PRESSURE: 44664500 145.273 274.834 -196.989 274.834 33.1872 229.993 -196.989 229.993 -42.3653 GPRESSURE: 44664500 43.1601 105.466 -109.666 244.395 90.8451 204.77 -347.803 313.135 67.2848 PRESSAVG: 44664500 -1.17331 -6.1473 0.759618 -6.1473 44.2745 41.3122 0.759618 41.3122 -18.8172 GPRESSAVG: 44664500 -3.11341 -4.84212 0.0358976 -6.56024 44.6056 40.9404 3.18726 40.7961 -19.8619 TIMING: 44664500 CPU: 57841.5, 0.00966989/step Wall: 57841.5, 0.00966989/step, 14.3316 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44664500 1933.3001 10411.1564 6861.8216 82.3966 -81081.7484 417.0706 0.0000 0.0000 24411.5745 -36964.4287 310.2255 -61376.0032 -36786.2312 311.5013 45.3651 67.0966 350338.5414 8.0947 7.2101 LDB: ============= START OF LOAD BALANCING ============== 57847.6 LDB: ============== END OF LOAD BALANCING =============== 57847.6 LDB: =============== DONE WITH MIGRATION ================ 57847.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57848 LDB: Largest compute 2528 load 0.044159 is 13.4% of average load 0.330487 LDB: Average compute 0.012482 is 3.8% of average load 0.330487 LDB: TIME 57848 LOAD: AVG 0.330487 MAX 0.355205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57848 LOAD: AVG 0.330487 MAX 0.355205 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57848 LOAD: AVG 0.330487 MAX 0.348931 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57848 LDB: =============== DONE WITH MIGRATION ================ 57848 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 322.461 -312.737 306.959 -312.737 -244.012 91.6607 306.959 91.6607 -416.287 GPRESSURE: 44665000 338.433 -163.409 218.663 -349.647 -173.668 25.9059 9.80414 178.171 -378.682 PRESSAVG: 44665000 -48.199 -1.23237 24.4226 -1.23237 -18.7819 -19.8278 24.4226 -19.8278 -0.153749 GPRESSAVG: 44665000 -47.414 -0.197839 25.4317 -0.36314 -20.2355 -20.7981 22.6385 -19.874 0.541633 TIMING: 44665000 CPU: 57846.4, 0.00975062/step Wall: 57846.4, 0.00975062/step, 14.4499 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44665000 1952.6670 10414.6397 6884.1898 86.7677 -81122.7923 474.8840 0.0000 0.0000 24553.3852 -36756.2588 312.0276 -61309.6441 -36568.8989 311.4475 -112.6127 -71.3060 350100.3045 -22.3782 -22.3693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44665000 PRESSURE: 44665500 -220.86 -154.748 -17.6565 -154.748 -233.442 -11.268 -17.6565 -11.268 -432.823 GPRESSURE: 44665500 -289.192 -330.741 -78.8568 -218.048 -211.777 -68.6442 79.2159 -11.0183 -390.35 PRESSAVG: 44665500 36.9504 -18.7813 -57.7977 -18.7813 39.6658 -37.3497 -57.7977 -37.3497 -4.67008 GPRESSAVG: 44665500 36.2152 -19.0853 -57.7293 -17.6846 39.7962 -38.2471 -57.1535 -39.2998 -4.93586 TIMING: 44665500 CPU: 57851.3, 0.0098104/step Wall: 57851.3, 0.0098104/step, 14.5371 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44665500 1871.8312 10577.4390 6844.9547 92.5584 -81554.1220 401.0205 0.0000 0.0000 24205.8561 -37560.4621 307.6112 -61766.3183 -37380.1992 309.9694 -295.7083 -297.1061 349113.0414 23.9820 23.6918 PRESSURE: 44666000 195.536 153.087 226.155 153.087 -48.0685 -145.447 226.155 -145.447 -141.114 GPRESSURE: 44666000 38.4365 -24.8715 226.406 288.152 13.9121 -59.4215 310.069 -63.2776 -22.7321 PRESSAVG: 44666000 -74.9049 21.0147 -21.4416 21.0147 21.6257 -20.2199 -21.4416 -20.2199 -13.3232 GPRESSAVG: 44666000 -72.7633 20.6518 -20.462 20.4713 20.5267 -20.5633 -22.788 -20.1114 -13.5177 TIMING: 44666000 CPU: 57856.2, 0.00971263/step Wall: 57856.2, 0.00971263/step, 14.3909 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44666000 1905.1987 10416.1910 6886.1921 92.8526 -81737.9316 623.6641 0.0000 0.0000 24331.5948 -37482.2383 309.2091 -61813.8331 -37299.9242 308.3281 2.1180 9.8722 349585.0537 -22.2008 -21.9181 PRESSURE: 44666500 31.5652 225.387 -412.453 225.387 86.6846 -154.507 -412.453 -154.507 -168.592 GPRESSURE: 44666500 40.0914 -0.157603 -357.018 85.8991 212.78 -305.838 -268.02 -248.307 -230.352 PRESSAVG: 44666500 -45.2749 -9.20079 2.0534 -9.20079 2.08373 -0.197748 2.0534 -0.197748 5.29696 GPRESSAVG: 44666500 -47.0002 -9.07242 1.39686 -11.01 2.12285 -0.732873 4.93292 -1.69367 4.184 TIMING: 44666500 CPU: 57861, 0.00970828/step Wall: 57861, 0.00970828/step, 14.3831 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44666500 1927.1817 10425.2065 6857.5872 89.4770 -81711.2926 704.9377 0.0000 0.0000 24337.5688 -37369.3336 309.2850 -61706.9025 -37190.2266 309.1926 -16.7808 7.5064 350297.5450 -12.6314 -13.5644 LDB: ============= START OF LOAD BALANCING ============== 57863.2 LDB: ============== END OF LOAD BALANCING =============== 57863.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57863.2 LDB: ============= START OF LOAD BALANCING ============== 57863.6 LDB: Largest compute 2528 load 0.041346 is 12.5% of average load 0.330474 LDB: Average compute 0.012468 is 3.8% of average load 0.330474 LDB: TIME 57863.6 LOAD: AVG 0.330474 MAX 0.358006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57863.6 LOAD: AVG 0.330474 MAX 0.358006 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57863.6 LOAD: AVG 0.330474 MAX 0.350141 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57863.6 LDB: =============== DONE WITH MIGRATION ================ 57863.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44667000 -668.073 -416.7 274.685 -416.7 -94.7917 99.0736 274.685 99.0736 -288.043 GPRESSURE: 44667000 -664.975 -305.513 228.816 -343.102 11.146 127.391 -6.97164 10.1972 -418.284 PRESSAVG: 44667000 -50.3801 1.02393 51.8754 1.02393 -19.8396 19.4264 51.8754 19.4264 10.3031 GPRESSAVG: 44667000 -50.5926 1.12042 53.0201 0.149383 -19.831 18.4795 51.7483 21.321 9.41504 TIMING: 44667000 CPU: 57865.9, 0.0097738/step Wall: 57865.9, 0.0097738/step, 14.4788 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44667000 1907.0845 10351.1103 6885.7140 88.4664 -81545.5386 591.8679 0.0000 0.0000 24423.0701 -37298.2253 310.3716 -61721.2954 -37114.9686 309.1801 -350.3025 -357.3708 350526.9506 -19.9722 -20.3362 PRESSURE: 44667500 -400.16 -18.2985 133.865 -18.2985 -110.916 -359.886 133.865 -359.886 -2.30118 GPRESSURE: 44667500 -329.66 84.151 148.424 90.8606 21.7028 -326.014 96.9724 -178.711 -65.0513 PRESSAVG: 44667500 -32.7008 -35.1122 8.7254 -35.1122 80.3109 26.2697 8.7254 26.2697 -2.66231 GPRESSAVG: 44667500 -31.4589 -33.8644 8.14325 -35.1405 81.5014 27.3492 7.01221 27.221 -3.65269 TIMING: 44667500 CPU: 57870.8, 0.00970299/step Wall: 57870.8, 0.00970298/step, 14.3725 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44667500 1937.7867 10522.7118 6839.4662 94.2238 -81078.1433 559.4911 0.0000 0.0000 24361.1872 -36763.2765 309.5851 -61124.4638 -36589.9510 310.1239 -171.1255 -124.3361 350691.8882 14.9826 15.4633 PRESSURE: 44668000 -237.593 -241.133 82.4534 -241.133 567.343 63.0307 82.4534 63.0307 177.162 GPRESSURE: 44668000 -252.825 -273.219 70.3198 -187.598 547.796 0.585075 -10.5956 -42.6178 297.188 PRESSAVG: 44668000 -63.1974 -5.66323 10.1786 -5.66323 17.3722 -73.2454 10.1786 -73.2454 -8.68603 GPRESSAVG: 44668000 -64.4644 -4.44029 10.4755 -4.68238 15.2085 -71.9071 10.3961 -72.766 -7.76704 TIMING: 44668000 CPU: 57875.6, 0.0097187/step Wall: 57875.6, 0.0097187/step, 14.3945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44668000 1903.0527 10336.4665 6863.8059 94.6894 -81363.2328 628.1329 0.0000 0.0000 24435.0424 -37102.0429 310.5237 -61537.0853 -36927.3334 310.7933 168.9703 197.3862 349443.2317 -18.1704 -19.0077 LDB: ============= START OF LOAD BALANCING ============== 57878.8 LDB: ============== END OF LOAD BALANCING =============== 57878.8 LDB: =============== DONE WITH MIGRATION ================ 57878.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57879.2 LDB: Largest compute 2514 load 0.042820 is 13.0% of average load 0.329099 LDB: Average compute 0.012448 is 3.8% of average load 0.329099 LDB: TIME 57879.2 LOAD: AVG 0.329099 MAX 0.358485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57879.2 LOAD: AVG 0.329099 MAX 0.358485 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57879.2 LOAD: AVG 0.329099 MAX 0.347836 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57879.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57879.2 PRESSURE: 44668500 -27.8191 -341.199 361.205 -341.199 -245.804 288.645 361.205 288.645 110.445 GPRESSURE: 44668500 -18.5642 -351.181 238.944 -269.634 -240.132 253.1 367.01 181.822 103.587 PRESSAVG: 44668500 -68.6542 -44.0839 -12.4511 -44.0839 86.4449 1.53019 -12.4511 1.53019 -38.018 GPRESSAVG: 44668500 -69.5543 -43.2771 -12.9909 -45.6167 87.4632 1.4489 -10.7147 -0.0967297 -38.8499 TIMING: 44668500 CPU: 57880.5, 0.00971153/step Wall: 57880.5, 0.00971153/step, 14.3825 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44668500 1864.1803 10458.1167 6888.4147 75.2882 -81242.6105 453.5208 0.0000 0.0000 24455.7201 -37047.3696 310.7865 -61503.0897 -36871.4597 310.9909 -54.3929 -51.7031 351392.2240 -6.7424 -6.9803 PRESSURE: 44669000 -209.718 -143.956 -166.524 -143.956 -216.206 -63.2774 -166.524 -63.2774 -124.232 GPRESSURE: 44669000 -17.6526 -169.198 -13.4683 -271.526 -361.353 25.2422 -141.688 -17.7352 -92.8679 PRESSAVG: 44669000 -115.679 -22.2267 2.54292 -22.2267 59.536 39.2539 2.54292 39.2539 -34.9718 GPRESSAVG: 44669000 -115.473 -22.196 3.32757 -22.0934 61.8726 38.3634 1.78247 38.3498 -34.7942 TIMING: 44669000 CPU: 57885.3, 0.00969428/step Wall: 57885.3, 0.00969428/step, 14.3556 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44669000 1909.9936 10527.2073 6954.6641 94.5645 -81441.6292 637.0474 0.0000 0.0000 24332.8349 -36985.3176 309.2248 -61318.1524 -36809.2725 309.3466 -183.3853 -157.2913 350572.1495 -30.3715 -29.4648 PRESSURE: 44669500 -464.252 -7.29419 -59.4931 -7.29419 -302.177 -18.7808 -59.4931 -18.7808 346.062 GPRESSURE: 44669500 -340.467 74.6091 10.2596 41.0043 -317.524 -44.1977 53.1171 -67.2829 346.109 PRESSAVG: 44669500 -65.4017 -30.2661 -20.2312 -30.2661 34.4762 30.2792 -20.2312 30.2792 -23.0566 GPRESSAVG: 44669500 -65.4749 -28.8874 -21.8856 -28.0424 34.5149 29.6886 -20.4038 30.574 -23.2575 TIMING: 44669500 CPU: 57890.3, 0.00991856/step Wall: 57890.3, 0.00991856/step, 14.6864 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44669500 1824.4041 10347.8469 6909.5288 99.2927 -81019.9698 259.6254 0.0000 0.0000 24226.6063 -37352.6657 307.8749 -61579.2719 -37176.4606 308.8332 -140.1223 -103.9605 349786.1715 -17.9941 -18.0725 LDB: ============= START OF LOAD BALANCING ============== 57894.5 LDB: ============== END OF LOAD BALANCING =============== 57894.5 LDB: =============== DONE WITH MIGRATION ================ 57894.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57894.9 LDB: Largest compute 826 load 0.041760 is 12.6% of average load 0.330125 LDB: Average compute 0.012510 is 3.8% of average load 0.330125 LDB: TIME 57894.9 LOAD: AVG 0.330125 MAX 0.366953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57894.9 LOAD: AVG 0.330125 MAX 0.366953 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57894.9 LOAD: AVG 0.330125 MAX 0.349501 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57894.9 LDB: =============== DONE WITH MIGRATION ================ 57894.9 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 -54.8815 -61.5867 2.89644 -61.5867 -375.567 -560.431 2.89644 -560.431 -86.4907 GPRESSURE: 44670000 -78.1225 -235.634 235.058 25.022 -204.243 -461.147 -103.229 -558.465 -201.064 PRESSAVG: 44670000 -39.7868 -26.0443 0.999606 -26.0443 24.0449 6.33821 0.999606 6.33821 18.3389 GPRESSAVG: 44670000 -40.2704 -27.5369 1.65363 -27.3458 22.1993 6.26372 0.33881 8.52375 20.0847 TIMING: 44670000 CPU: 57895.2, 0.00983903/step Wall: 57895.2, 0.00983903/step, 14.5672 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44670000 1876.1386 10544.7814 6861.2297 92.7027 -81374.6044 547.7740 0.0000 0.0000 24321.1644 -37130.8136 309.0765 -61451.9779 -36951.5453 308.2805 -172.3130 -161.1432 349550.6094 0.8657 0.6712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44670000 PRESSURE: 44670500 -288.428 -70.545 118.223 -70.545 187.305 -40.221 118.223 -40.221 184.315 GPRESSURE: 44670500 -273.709 -47.1347 151.941 -105.513 128.553 -222.052 182.202 144.652 253.505 PRESSAVG: 44670500 44.0994 -17.9493 -8.36252 -17.9493 10.9117 -43.1051 -8.36252 -43.1051 20.8027 GPRESSAVG: 44670500 42.8865 -17.479 -10.9624 -16.5407 12.6924 -41.4123 -8.51824 -43.5848 19.3133 TIMING: 44670500 CPU: 57900.1, 0.00968002/step Wall: 57900.1, 0.00968002/step, 14.3305 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44670500 1849.3915 10550.6524 6890.1622 90.3689 -80979.9706 338.3697 0.0000 0.0000 24337.4396 -36923.5862 309.2834 -61261.0258 -36739.0079 310.6879 27.7303 36.1163 349826.9233 25.2713 24.9641 PRESSURE: 44671000 -378.386 -98.9308 62.7219 -98.9308 -119.35 -54.8002 62.7219 -54.8002 182.805 GPRESSURE: 44671000 -364 4.25629 29.7637 -14.7244 -56.4647 -224.37 32.7888 -72.1801 104.74 PRESSAVG: 44671000 -4.44872 -2.02768 2.78261 -2.02768 10.0425 5.19338 2.78261 5.19338 3.56729 GPRESSAVG: 44671000 -3.26367 -0.825568 3.1903 -3.1234 9.44455 3.14415 1.75308 5.25251 2.33097 TIMING: 44671000 CPU: 57904.9, 0.00961303/step Wall: 57904.9, 0.00961303/step, 14.2299 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44671000 1873.1139 10436.8511 6898.3933 93.3411 -81348.7391 531.8459 0.0000 0.0000 24534.7824 -36980.4114 311.7912 -61515.1939 -36805.7554 310.7359 -104.9768 -105.2417 350026.8932 3.0537 2.8373 LDB: ============= START OF LOAD BALANCING ============== 57909.9 LDB: ============== END OF LOAD BALANCING =============== 57909.9 LDB: =============== DONE WITH MIGRATION ================ 57909.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57910.3 LDB: Largest compute 2547 load 0.041866 is 12.6% of average load 0.331670 LDB: Average compute 0.012522 is 3.8% of average load 0.331670 LDB: TIME 57910.3 LOAD: AVG 0.33167 MAX 0.355997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57910.3 LOAD: AVG 0.33167 MAX 0.355997 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57910.3 LOAD: AVG 0.33167 MAX 0.350682 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57910.4 LDB: =============== DONE WITH MIGRATION ================ 57910.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44671500 -51.4064 -328.973 52.4656 -328.973 -353.947 -102.498 52.4656 -102.498 87.8435 GPRESSURE: 44671500 67.7432 -401.28 44.9664 -221.754 -278.3 -129.627 23.0086 -63.0095 -30.551 PRESSAVG: 44671500 -24.7944 -34.9906 40.4017 -34.9906 63.923 39.5792 40.4017 39.5792 -13.4741 GPRESSAVG: 44671500 -27.0953 -33.9773 40.0515 -33.888 63.99 39.1065 40.5044 41.1137 -12.2974 TIMING: 44671500 CPU: 57909.7, 0.00970972/step Wall: 57909.7, 0.00970972/step, 14.3717 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44671500 1894.9201 10527.7936 6852.2777 83.8598 -81150.8360 337.7312 0.0000 0.0000 24335.1936 -37119.0599 309.2548 -61454.2535 -36938.7828 310.4597 -105.8365 -80.3692 350423.3818 8.5515 8.1991 PRESSURE: 44672000 111.174 -50.5688 -36.6208 -50.5688 -2.03303 -14.615 -36.6208 -14.615 507.072 GPRESSURE: 44672000 239.19 -125.948 -110.1 -65.103 -91.7565 -53.885 46.2718 -135.854 558.208 PRESSAVG: 44672000 -28.4069 4.39233 46.1341 4.39233 35.4973 -23.2262 46.1341 -23.2262 31.1081 GPRESSAVG: 44672000 -28.7677 6.56223 46.7133 5.22226 35.2724 -24.3853 45.3428 -25.0758 32.1954 TIMING: 44672000 CPU: 57914.6, 0.00967294/step Wall: 57914.6, 0.00967294/step, 14.316 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44672000 1905.5124 10497.4912 6920.9013 103.8640 -81429.5325 551.1125 0.0000 0.0000 24372.3378 -37078.3133 309.7268 -61450.6511 -36894.6731 310.0698 205.4043 235.2141 349651.5529 12.7328 12.9000 PRESSURE: 44672500 253.899 231.399 167.379 231.399 -221.797 306.269 167.379 306.269 32.703 GPRESSURE: 44672500 278.514 205.319 197.182 285.085 -148.778 251.531 215.143 278.816 -46.4787 PRESSAVG: 44672500 -37.4062 -17.8617 -33.0865 -17.8617 46.1471 -77.3598 -33.0865 -77.3598 -17.9488 GPRESSAVG: 44672500 -35.3816 -20.1675 -32.9044 -18.7588 45.6306 -77.2472 -33.8403 -78.1677 -16.2503 TIMING: 44672500 CPU: 57919.4, 0.00973299/step Wall: 57919.4, 0.00973299/step, 14.4035 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44672500 1874.5192 10562.4366 6848.9620 93.5421 -81477.3780 471.0656 0.0000 0.0000 24234.4106 -37392.4418 307.9740 -61626.8524 -37217.1357 310.5312 21.6016 27.7525 348739.9533 -3.0693 -2.0004 LDB: ============= START OF LOAD BALANCING ============== 57925.5 LDB: ============== END OF LOAD BALANCING =============== 57925.5 LDB: =============== DONE WITH MIGRATION ================ 57925.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57925.9 LDB: Largest compute 2797 load 0.042526 is 12.9% of average load 0.330477 LDB: Average compute 0.012548 is 3.8% of average load 0.330477 LDB: TIME 57925.9 LOAD: AVG 0.330477 MAX 0.352669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57925.9 LOAD: AVG 0.330477 MAX 0.352669 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57925.9 LOAD: AVG 0.330477 MAX 0.350044 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57925.9 LDB: =============== DONE WITH MIGRATION ================ 57925.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44673000 212.677 53.888 -219.803 53.888 377.481 -152.743 -219.803 -152.743 332.972 GPRESSURE: 44673000 196.025 18.0233 -181.12 87.3967 426.129 -102.726 -55.5074 -230.729 396.982 PRESSAVG: 44673000 -19.0692 -21.08 -39.4136 -21.08 -17.2077 -38.6226 -39.4136 -38.6226 -35.3879 GPRESSAVG: 44673000 -19.8207 -21.2118 -39.0904 -19.2188 -17.3965 -41.6567 -37.2959 -38.1477 -34.9309 TIMING: 44673000 CPU: 57924.3, 0.00977081/step Wall: 57924.3, 0.00977081/step, 14.4581 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44673000 1897.2211 10416.8933 6873.3672 96.0525 -81640.1070 710.3229 0.0000 0.0000 24207.6095 -37438.6404 307.6335 -61646.2499 -37269.8280 309.2375 307.7102 339.7117 347222.9349 -23.8883 -24.0494 PRESSURE: 44673500 -289.243 59.3004 -171.015 59.3004 475.994 -210.597 -171.015 -210.597 83.2577 GPRESSURE: 44673500 -236.883 178.708 -247.585 -12.7058 405.328 -164.242 9.56079 -145.405 141.399 PRESSAVG: 44673500 76.8475 -4.12092 -24.6744 -4.12092 -48.9029 9.21963 -24.6744 9.21963 -2.66381 GPRESSAVG: 44673500 76.6967 -3.83174 -24.7658 -4.2659 -47.6721 9.85188 -24.6713 8.09456 -2.49363 TIMING: 44673500 CPU: 57929.2, 0.00973767/step Wall: 57929.2, 0.00973767/step, 14.4077 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44673500 1862.9589 10472.5669 6847.1722 107.2644 -81416.1964 598.9905 0.0000 0.0000 24472.7986 -37054.4450 311.0035 -61527.2436 -36878.8002 309.7288 90.0026 103.2810 349310.4134 8.4269 8.8436 PRESSURE: 44674000 189.308 91.1705 -36.3417 91.1705 -188.427 -271.572 -36.3417 -271.572 45.8143 GPRESSURE: 44674000 203.126 -84.0471 -91.9413 136.955 -102.322 -229.515 40.0986 -427.961 6.42474 PRESSAVG: 44674000 22.422 -0.806416 5.25825 -0.806416 -29.5089 0.999841 5.25825 0.999841 39.8581 GPRESSAVG: 44674000 21.8777 -1.36426 5.30942 -2.42228 -29.0384 2.81846 4.90684 1.17885 37.9335 TIMING: 44674000 CPU: 57934, 0.00971623/step Wall: 57934, 0.00971622/step, 14.3746 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44674000 1906.2165 10551.5386 6913.6695 92.8612 -81597.9786 704.0177 0.0000 0.0000 24472.1045 -36957.5706 310.9947 -61429.6751 -36778.3685 310.7071 15.5651 35.7428 348996.7734 10.9237 10.2576 PRESSURE: 44674500 151.222 -142.506 -115.467 -142.506 47.7144 239.372 -115.467 239.372 348.322 GPRESSURE: 44674500 36.8846 174.791 -142.31 -56.7253 171.874 196.98 -228.503 143.803 329.934 PRESSAVG: 44674500 12.8416 6.94092 -36.0677 6.94092 -68.5092 -1.56536 -36.0677 -1.56536 2.99432 GPRESSAVG: 44674500 14.2718 8.84745 -34.6964 6.99223 -68.2981 -1.36736 -36.3972 0.472897 3.07746 TIMING: 44674500 CPU: 57938.9, 0.0096652/step Wall: 57938.9, 0.0096652/step, 14.2978 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44674500 1906.3882 10493.5674 6860.9215 95.8572 -81348.7330 365.9710 0.0000 0.0000 24664.7068 -36961.3210 313.4423 -61626.0277 -36782.8427 311.0055 182.4194 179.5640 350191.1041 -17.5577 -16.9829 LDB: ============= START OF LOAD BALANCING ============== 57941.1 LDB: ============== END OF LOAD BALANCING =============== 57941.1 LDB: =============== DONE WITH MIGRATION ================ 57941.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57941.4 LDB: Largest compute 107 load 0.042899 is 13.0% of average load 0.331151 LDB: Average compute 0.012484 is 3.8% of average load 0.331151 LDB: TIME 57941.4 LOAD: AVG 0.331151 MAX 0.364981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57941.4 LOAD: AVG 0.331151 MAX 0.364981 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57941.5 LOAD: AVG 0.331151 MAX 0.350434 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57941.5 LDB: =============== DONE WITH MIGRATION ================ 57941.5 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 251.215 -118.308 397.677 -118.308 600.819 200.537 397.677 200.537 85.8097 GPRESSURE: 44675000 264.546 -141.344 327.371 -137.848 643.545 59.0403 281.386 90.1272 54.7647 PRESSAVG: 44675000 -41.306 1.22497 -66.5283 1.22497 10.4236 -36.5484 -66.5283 -36.5484 -4.21697 GPRESSAVG: 44675000 -39.1881 1.50881 -69.1342 1.74501 10.3492 -34.543 -67.0154 -36.8761 -2.80604 TIMING: 44675000 CPU: 57943.8, 0.00978949/step Wall: 57943.8, 0.00978949/step, 14.4803 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44675000 1916.8923 10542.3209 6902.6896 96.9233 -81584.6296 570.5912 0.0000 0.0000 24418.1900 -37137.0225 310.3095 -61555.2125 -36967.8851 310.9164 312.6147 320.9518 348771.8166 -11.6998 -10.5483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44675000 PRESSURE: 44675500 254.717 34.2521 -436.948 34.2521 396.795 -271.979 -436.948 -271.979 304.269 GPRESSURE: 44675500 294.323 157.489 -420.774 -100.328 330.409 -256.488 -426.534 -206.037 345.816 PRESSAVG: 44675500 42.0391 -14.0384 7.00388 -14.0384 -2.66791 15.3068 7.00388 15.3068 26.6573 GPRESSAVG: 44675500 39.5482 -13.1535 6.45271 -12.7493 -2.53054 13.3663 5.56643 17.8448 26.2477 TIMING: 44675500 CPU: 57948.6, 0.00965609/step Wall: 57948.6, 0.00965609/step, 14.2816 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44675500 1874.6059 10396.4069 6875.8696 103.4585 -81549.5657 693.9184 0.0000 0.0000 24338.5012 -37266.8051 309.2968 -61605.3064 -37098.9737 309.8676 318.5938 323.5157 348826.6309 22.0095 21.0885 PRESSURE: 44676000 -457.979 190.586 -374.094 190.586 -357.626 -221.992 -374.094 -221.992 19.6083 GPRESSURE: 44676000 -456.709 319.651 -369.462 95.6983 -250.133 -242.251 -192.339 -254.833 -35.2673 PRESSAVG: 44676000 -16.2243 -18.8107 -23.1436 -18.8107 -12.6957 -63.8927 -23.1436 -63.8927 -14.0328 GPRESSAVG: 44676000 -14.7886 -18.3143 -21.5185 -18.7106 -13.9976 -63.8294 -22.0095 -65.534 -14.9492 TIMING: 44676000 CPU: 57953.4, 0.00970612/step Wall: 57953.4, 0.00970612/step, 14.3543 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44676000 1927.9272 10490.9015 6861.4656 77.5237 -81321.0032 527.3643 0.0000 0.0000 24317.6240 -37118.1969 309.0315 -61435.8209 -36941.8990 309.7810 -265.3323 -247.3695 349804.8967 -14.3176 -14.5785 LDB: ============= START OF LOAD BALANCING ============== 57956.6 LDB: ============== END OF LOAD BALANCING =============== 57956.6 LDB: =============== DONE WITH MIGRATION ================ 57956.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57957 LDB: Largest compute 2796 load 0.041390 is 12.5% of average load 0.331321 LDB: Average compute 0.012491 is 3.8% of average load 0.331321 LDB: TIME 57957 LOAD: AVG 0.331321 MAX 0.35976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57957 LOAD: AVG 0.331321 MAX 0.35976 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57957 LOAD: AVG 0.331321 MAX 0.350319 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57957 LDB: =============== DONE WITH MIGRATION ================ 57957 Info: useSync: 1 useProxySync: 0 PRESSURE: 44676500 -213.83 335.21 -483.667 335.21 531.184 112.777 -483.667 112.777 -603.468 GPRESSURE: 44676500 -134.852 280.595 -453.07 101.258 454.064 1.46942 -479.996 18.3668 -528.089 PRESSAVG: 44676500 -60.3513 -21.7964 -24.5355 -21.7964 80.4864 -56.8681 -24.5355 -56.8681 2.59262 GPRESSAVG: 44676500 -58.7408 -23.7091 -22.8025 -22.5439 79.782 -57.8512 -25.5125 -56.19 3.01774 TIMING: 44676500 CPU: 57958.3, 0.00971606/step Wall: 57958.3, 0.00971606/step, 14.3676 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44676500 1917.6337 10430.0488 6866.1982 82.4753 -81512.0903 703.1449 0.0000 0.0000 24348.2224 -37164.3671 309.4204 -61512.5895 -36985.2839 309.6483 -95.3716 -69.6257 349406.5657 7.5759 8.0197 PRESSURE: 44677000 134.772 -132.445 -52.2084 -132.445 -323.198 -405.73 -52.2084 -405.73 -195.433 GPRESSURE: 44677000 151.093 -6.85389 -141.48 -46.7207 -302 -598.713 8.31455 -182.073 -190.466 PRESSAVG: 44677000 -57.4032 25.1265 -29.014 25.1265 20.3723 -39.3209 -29.014 -39.3209 3.78827 GPRESSAVG: 44677000 -58.9589 26.0292 -28.1666 25.0413 20.5519 -38.9986 -27.4045 -39.9055 4.79154 TIMING: 44677000 CPU: 57963.2, 0.00971445/step Wall: 57963.2, 0.00971445/step, 14.3639 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44677000 1872.6646 10536.8299 6846.7402 91.7566 -81444.2356 494.4876 0.0000 0.0000 24451.8317 -37149.9251 310.7371 -61601.7567 -36968.4448 309.6867 -127.9527 -113.7910 348979.0868 -11.0809 -11.2051 PRESSURE: 44677500 -41.3187 -228.893 236.261 -228.893 22.5337 63.4063 236.261 63.4063 -12.0639 GPRESSURE: 44677500 -98.0927 -335.639 173.426 -184.656 155.693 203.184 147.141 4.99034 29.9686 PRESSAVG: 44677500 -45.6424 -1.75473 49.4991 -1.75473 56.865 -15.9527 49.4991 -15.9527 26.2335 GPRESSAVG: 44677500 -46.118 -2.41489 48.0336 -2.89565 56.8215 -15.3703 50.8044 -16.2862 26.5196 TIMING: 44677500 CPU: 57968, 0.00965465/step Wall: 57968, 0.00965465/step, 14.2741 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44677500 1859.8283 10459.4611 6936.3258 83.6388 -81521.0222 695.0571 0.0000 0.0000 24404.9978 -37081.7133 310.1419 -61486.7111 -36895.7971 309.6477 -10.2830 29.1895 350019.3036 12.4854 12.4077 LDB: ============= START OF LOAD BALANCING ============== 57972.1 LDB: ============== END OF LOAD BALANCING =============== 57972.1 LDB: =============== DONE WITH MIGRATION ================ 57972.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57972.5 LDB: Largest compute 2632 load 0.040588 is 12.4% of average load 0.328431 LDB: Average compute 0.012425 is 3.8% of average load 0.328431 LDB: TIME 57972.5 LOAD: AVG 0.328431 MAX 0.347404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57972.5 LOAD: AVG 0.328431 MAX 0.347404 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57972.5 LOAD: AVG 0.328431 MAX 0.347404 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57972.5 LDB: =============== DONE WITH MIGRATION ================ 57972.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44678000 -76.675 58.2666 64.1359 58.2666 286.65 -49.1523 64.1359 -49.1523 580.841 GPRESSURE: 44678000 -93.3517 26.1993 282.169 83.9087 363.104 -29.7244 93.7236 -264.474 581.984 PRESSAVG: 44678000 -37.5123 -8.64704 3.31222 -8.64704 14.0125 -9.27896 3.31222 -9.27896 9.2464 GPRESSAVG: 44678000 -38.7267 -8.45356 4.66018 -7.30858 14.4917 -10.3746 3.14367 -9.63147 8.22705 TIMING: 44678000 CPU: 57972.8, 0.0096907/step Wall: 57972.8, 0.0096907/step, 14.3261 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44678000 1911.0025 10354.2627 6890.9057 98.0658 -81360.8214 492.3800 0.0000 0.0000 24420.9579 -37193.2467 310.3447 -61614.2047 -37018.4199 309.6311 263.6053 283.9119 349982.3549 -4.7511 -5.3360 PRESSURE: 44678500 -310.128 5.7467 -230.433 5.7467 239.132 199.239 -230.433 199.239 129.106 GPRESSURE: 44678500 -231.542 -195.273 -127.494 -45.703 195.214 309.116 -394.3 384.681 184.904 PRESSAVG: 44678500 -43.5669 38.1058 5.94015 38.1058 87.8419 -34.3727 5.94015 -34.3727 5.61818 GPRESSAVG: 44678500 -43.5151 39.092 5.33692 38.0379 85.4538 -34.0125 6.55449 -34.164 6.31316 TIMING: 44678500 CPU: 57977.7, 0.00974043/step Wall: 57977.7, 0.00974043/step, 14.3982 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44678500 1957.1591 10548.8883 6899.0035 95.0782 -81625.6924 639.1302 0.0000 0.0000 24410.4156 -37076.0176 310.2107 -61486.4331 -36901.9956 309.7806 19.3701 49.5254 349825.6262 16.6310 16.0839 PRESSURE: 44679000 395.171 -98.4845 -343.422 -98.4845 97.2561 -339.613 -343.422 -339.613 400.128 GPRESSURE: 44679000 279.711 -166.932 -380.644 -188.795 351.253 -459.787 -418.27 -366.785 332.682 PRESSAVG: 44679000 -33.8802 -15.3815 9.73912 -15.3815 48.4811 -20.4817 9.73912 -20.4817 45.0414 GPRESSAVG: 44679000 -34.4968 -14.4497 10.0087 -15.3764 50.88 -19.0242 8.81502 -22.0491 43.9668 TIMING: 44679000 CPU: 57982.5, 0.00963156/step Wall: 57982.5, 0.00963156/step, 14.236 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44679000 1901.4129 10439.5902 6882.1755 78.2916 -81624.9153 610.4442 0.0000 0.0000 24570.5478 -37142.4532 312.2457 -61713.0010 -36969.3354 310.3987 297.5185 321.2151 349435.4430 19.8808 20.1167 LDB: ============= START OF LOAD BALANCING ============== 57987.6 LDB: ============== END OF LOAD BALANCING =============== 57987.6 LDB: =============== DONE WITH MIGRATION ================ 57987.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57988 LDB: Largest compute 143 load 0.044648 is 13.5% of average load 0.330488 LDB: Average compute 0.012514 is 3.8% of average load 0.330488 LDB: TIME 57988 LOAD: AVG 0.330488 MAX 0.357908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 57988 LOAD: AVG 0.330488 MAX 0.357908 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 57988 LOAD: AVG 0.330488 MAX 0.349627 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 57988 LDB: =============== DONE WITH MIGRATION ================ 57988 Info: useSync: 1 useProxySync: 0 PRESSURE: 44679500 413.163 -117.214 79.9962 -117.214 739.449 -69.9497 79.9962 -69.9497 85.6461 GPRESSURE: 44679500 491.479 -73.3643 21.9618 12.9565 750.413 -24.172 -186.32 -143.125 33.6755 PRESSAVG: 44679500 -26.3084 -3.09139 20.6976 -3.09139 67.1234 -17.9988 20.6976 -17.9988 28.2885 GPRESSAVG: 44679500 -25.038 -3.01784 20.1932 -2.3512 66.9414 -19.9292 19.9814 -18.2084 29.8931 TIMING: 44679500 CPU: 57987.4, 0.00970467/step Wall: 57987.4, 0.00970467/step, 14.3427 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44679500 1891.4465 10377.0854 6915.5030 77.7502 -81480.7771 546.4862 0.0000 0.0000 24404.0782 -37268.4276 310.1302 -61672.5058 -37089.5633 309.4104 412.7527 425.1894 348917.7443 23.0345 23.9322 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 671.986 -219.406 299.514 -219.406 218.729 27.9508 299.514 27.9508 135.844 GPRESSURE: 44680000 590.952 -303.542 296.594 -148.51 258.751 -99.5574 257.133 -41.6304 188.046 PRESSAVG: 44680000 -20.9692 -17.1489 29.0624 -17.1489 14.703 -36.9308 29.0624 -36.9308 17.7126 GPRESSAVG: 44680000 -20.5186 -17.8879 28.7402 -17.1475 12.8512 -35.7921 31.1347 -35.7137 17.6315 TIMING: 44680000 CPU: 57992.2, 0.00971855/step Wall: 57992.2, 0.00971855/step, 14.3619 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44680000 1905.2735 10389.2842 6918.9491 87.5451 -81413.0216 614.8666 0.0000 0.0000 24167.5361 -37329.5670 307.1242 -61497.1031 -37143.5933 309.1266 342.1863 345.9163 350343.0941 3.8155 3.3214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44680000 PRESSURE: 44680500 -208.866 95.0159 202.36 95.0159 -483.425 198.347 202.36 198.347 -237.533 GPRESSURE: 44680500 -21.5812 75.4962 126.385 130.36 -485.711 160.928 220.696 199.342 -395.72 PRESSAVG: 44680500 -21.8051 -47.8661 -22.8502 -47.8661 5.52147 -27.7792 -22.8502 -27.7792 23.4603 GPRESSAVG: 44680500 -21.9841 -47.3069 -20.0313 -47.2436 4.7036 -28.0174 -21.811 -28.4813 23.9438 TIMING: 44680500 CPU: 57997.1, 0.00967773/step Wall: 57997.1, 0.00967773/step, 14.3002 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44680500 1911.2331 10450.1307 6862.4779 103.3151 -81065.7342 461.2930 0.0000 0.0000 24274.1434 -37003.1409 308.4790 -61277.2844 -36833.7793 308.5444 -309.9414 -301.0043 351666.6358 2.3922 2.2211 LDB: ============= START OF LOAD BALANCING ============== 58003.2 LDB: ============== END OF LOAD BALANCING =============== 58003.2 LDB: =============== DONE WITH MIGRATION ================ 58003.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58003.6 LDB: Largest compute 2795 load 0.040806 is 12.3% of average load 0.331218 LDB: Average compute 0.012493 is 3.8% of average load 0.331218 LDB: TIME 58003.6 LOAD: AVG 0.331218 MAX 0.361892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58003.6 LOAD: AVG 0.331218 MAX 0.361892 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58003.6 LOAD: AVG 0.331218 MAX 0.349175 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58003.6 LDB: =============== DONE WITH MIGRATION ================ 58003.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44681000 -341.338 -49.7911 93.728 -49.7911 -44.6643 -62.7482 93.728 -62.7482 -169.742 GPRESSURE: 44681000 -271.082 -114.295 47.2488 58.8954 -78.9452 -105.262 35.3799 -38.4168 -160.293 PRESSAVG: 44681000 28.8886 1.79169 -2.81374 1.79169 24.0498 8.8811 -2.81374 8.8811 25.9749 GPRESSAVG: 44681000 29.4034 0.0505175 -1.95972 -2.17464 25.7285 7.86564 -4.0903 7.70598 27.4825 TIMING: 44681000 CPU: 58002, 0.00983948/step Wall: 58002, 0.00983949/step, 14.5378 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44681000 1942.9479 10485.6061 6870.1560 91.1495 -81392.2324 459.9667 0.0000 0.0000 24476.5859 -37065.8202 311.0516 -61542.4061 -36894.0447 310.3986 -185.2482 -170.1069 350629.7187 26.3044 27.5381 PRESSURE: 44681500 -608.504 -21.9783 117.479 -21.9783 17.1933 106.202 117.479 106.202 -744.905 GPRESSURE: 44681500 -591.749 -114.894 130.645 49.2048 -1.93871 141.013 332.714 88.7531 -591.568 PRESSAVG: 44681500 -10.8882 -41.3749 33.8866 -41.3749 70.5924 4.38502 33.8866 4.38502 -13.638 GPRESSAVG: 44681500 -11.7576 -41.7788 32.8214 -39.6083 69.4848 4.40789 33.2347 4.71588 -13.6913 TIMING: 44681500 CPU: 58006.8, 0.00965621/step Wall: 58006.8, 0.00965621/step, 14.2657 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44681500 1924.3999 10592.4488 6862.1255 83.3179 -81228.9792 486.4813 0.0000 0.0000 24281.6214 -36998.5845 308.5740 -61280.2059 -36831.1290 310.5657 -445.4053 -395.0852 350869.7197 15.3554 14.6786 PRESSURE: 44682000 -68.2819 -259.19 47.7067 -259.19 -356.902 -5.22592 47.7067 -5.22592 217.113 GPRESSURE: 44682000 -10.6528 -347.351 155.526 -324.327 -300.449 -202.451 -63.6166 6.40228 155.5 PRESSAVG: 44682000 -79.8456 1.56367 56.6135 1.56367 40.5086 -33.9495 56.6135 -33.9495 7.16384 GPRESSAVG: 44682000 -79.4741 2.04901 57.9206 0.56609 38.5793 -33.9072 54.873 -32.63 6.29931 TIMING: 44682000 CPU: 58011.6, 0.00966197/step Wall: 58011.6, 0.00966197/step, 14.2729 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44682000 1872.2230 10471.6708 6891.9381 98.5142 -81324.9900 585.6429 0.0000 0.0000 24428.2667 -36976.7344 310.4376 -61405.0010 -36806.7407 310.8363 -69.3570 -51.8672 351357.9600 -10.7244 -11.5318 PRESSURE: 44682500 819.222 85.1307 389.544 85.1307 284.561 45.6075 389.544 45.6075 475.227 GPRESSURE: 44682500 759.625 28.9355 271.905 208.621 365.274 149.277 243.889 -74.5572 471.611 PRESSAVG: 44682500 14.6395 -37.5425 -18.1588 -37.5425 -18.5954 12.9846 -18.1588 12.9846 -3.66632 GPRESSAVG: 44682500 12.8917 -36.589 -18.2592 -38.3855 -17.445 13.8312 -18.3267 12.5838 -5.53825 TIMING: 44682500 CPU: 58016.5, 0.00973/step Wall: 58016.5, 0.00973/step, 14.372 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44682500 1919.5302 10552.1613 6907.8053 92.3554 -81536.3888 844.0658 0.0000 0.0000 24264.9230 -36955.5477 308.3618 -61220.4707 -36780.2572 310.5035 526.3364 532.1703 349530.7945 -2.5407 -3.3638 LDB: ============= START OF LOAD BALANCING ============== 58018.7 LDB: ============== END OF LOAD BALANCING =============== 58018.7 LDB: =============== DONE WITH MIGRATION ================ 58018.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58019.1 LDB: Largest compute 2795 load 0.042833 is 12.9% of average load 0.331745 LDB: Average compute 0.012496 is 3.8% of average load 0.331745 LDB: TIME 58019.1 LOAD: AVG 0.331745 MAX 0.353216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58019.1 LOAD: AVG 0.331745 MAX 0.353216 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58019.1 LOAD: AVG 0.331745 MAX 0.351127 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58019.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58019.1 PRESSURE: 44683000 89.8722 144.525 -6.90518 144.525 350.792 229.633 -6.90518 229.633 -91.2718 GPRESSURE: 44683000 250.922 42.5555 90.3736 230.826 136.776 174.115 68.3594 230.917 18.1716 PRESSAVG: 44683000 -33.4191 47.9771 53.483 47.9771 18.2333 -14.6417 53.483 -14.6417 -9.33219 GPRESSAVG: 44683000 -32.9005 45.3201 52.4301 50.1807 17.9253 -14.4731 54.0321 -14.6638 -9.73804 TIMING: 44683000 CPU: 58021.4, 0.00977802/step Wall: 58021.4, 0.00977802/step, 14.4416 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44683000 1876.7768 10417.8728 6810.9684 97.6969 -81467.4875 559.1645 0.0000 0.0000 24419.6385 -37285.3696 310.3279 -61705.0081 -37104.3505 309.8719 116.4642 135.2899 349812.3274 -8.1726 -8.2377 PRESSURE: 44683500 19.6901 116.845 198.623 116.845 -288.716 -222.477 198.623 -222.477 -547.644 GPRESSURE: 44683500 -175.792 8.64325 219.009 15.8367 -116.055 -178.988 154.833 -297.988 -385.378 PRESSAVG: 44683500 7.05788 17.8831 42.6299 17.8831 -15.2666 -35.9758 42.6299 -35.9758 8.96194 GPRESSAVG: 44683500 7.67108 16.5722 42.3781 14.0742 -16.2089 -35.1288 42.324 -34.2463 9.77614 TIMING: 44683500 CPU: 58026.2, 0.00966245/step Wall: 58026.2, 0.00966245/step, 14.2696 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44683500 1912.4721 10425.0008 6867.5017 95.3757 -81522.4929 712.3065 0.0000 0.0000 24429.9248 -37079.9112 310.4587 -61509.8360 -36905.5233 309.9622 -272.2231 -225.7419 350813.4379 0.2511 0.4128 PRESSURE: 44684000 112.827 -56.6256 67.0222 -56.6256 -329.164 -342.489 67.0222 -342.489 -475.423 GPRESSURE: 44684000 166.647 -104.609 139.62 26.8514 -367.486 -371.88 97.4924 -197.733 -444.169 PRESSAVG: 44684000 -50.7921 42.3992 28.2394 42.3992 -13.2973 -33.2761 28.2394 -33.2761 10.5676 GPRESSAVG: 44684000 -49.3319 41.6125 28.3514 42.6819 -13.2591 -33.6578 28.1483 -32.2356 10.8482 TIMING: 44684000 CPU: 58031.1, 0.00968906/step Wall: 58031.1, 0.00968906/step, 14.3075 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44684000 1865.9982 10246.2406 6933.7756 82.4889 -81579.8642 697.5023 0.0000 0.0000 24318.4288 -37435.4299 309.0418 -61753.8587 -37250.4025 308.7038 -230.5863 -215.0027 350106.3919 -17.8406 -17.2476 LDB: ============= START OF LOAD BALANCING ============== 58034.2 LDB: ============== END OF LOAD BALANCING =============== 58034.2 LDB: =============== DONE WITH MIGRATION ================ 58034.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58034.6 LDB: Largest compute 2638 load 0.039744 is 12.1% of average load 0.329270 LDB: Average compute 0.012451 is 3.8% of average load 0.329270 LDB: TIME 58034.6 LOAD: AVG 0.32927 MAX 0.356623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58034.6 LOAD: AVG 0.32927 MAX 0.356623 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58034.6 LOAD: AVG 0.32927 MAX 0.348694 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58034.6 LDB: =============== DONE WITH MIGRATION ================ 58034.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44684500 -289.559 56.2331 -207.742 56.2331 -366.208 35.7272 -207.742 35.7272 -598.929 GPRESSURE: 44684500 -332.892 38.1127 -303.303 7.65567 -432.238 -111.277 120.216 140.907 -453.336 PRESSAVG: 44684500 -51.5797 -16.6204 6.24886 -16.6204 34.0816 -16.481 6.24886 -16.481 1.35713 GPRESSAVG: 44684500 -51.9192 -14.7952 7.09106 -16.4538 32.335 -14.8708 6.10009 -18.5348 0.448271 TIMING: 44684500 CPU: 58036, 0.00987468/step Wall: 58036, 0.00987468/step, 14.5802 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44684500 1844.8230 10444.8095 6852.1212 85.3839 -81181.7820 340.3539 0.0000 0.0000 24358.8178 -37255.4726 309.5550 -61614.2904 -37070.9681 308.3465 -418.2322 -406.1554 350412.7477 -5.3803 -6.3786 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 -497.343 -136.014 303.164 -136.014 -126.149 -197.683 303.164 -197.683 -363.385 GPRESSURE: 44685000 -501.972 -9.61931 337.7 -227.979 -69.7392 -88.1489 181.666 -155.352 -361.155 PRESSAVG: 44685000 44.5754 -54.3373 5.23907 -54.3373 20.5649 -34.0302 5.23907 -34.0302 -14.3617 GPRESSAVG: 44685000 45.0107 -52.9222 4.79578 -53.4196 20.8396 -32.6986 5.12625 -33.91 -13.4814 TIMING: 44685000 CPU: 58041, 0.00988813/step Wall: 58041, 0.00988813/step, 14.5987 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44685000 1934.4846 10481.9193 6882.5032 95.8072 -81558.3983 548.5191 0.0000 0.0000 24235.5675 -37379.5974 307.9887 -61615.1649 -37218.4666 308.9527 -328.9588 -310.9553 349092.5095 16.9262 17.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44685000 PRESSURE: 44685500 145.95 9.26022 67.7169 9.26022 -213.008 657.062 67.7169 657.062 247.215 GPRESSURE: 44685500 120.515 -49.5189 127.196 -130.818 -147.656 716.268 -36.0259 507.867 213.918 PRESSAVG: 44685500 52.7574 2.93473 4.36875 2.93473 -27.7232 5.81038 4.36875 5.81038 -0.467341 GPRESSAVG: 44685500 52.2971 2.41395 3.98905 2.21134 -27.9743 8.94974 4.03944 5.45444 0.597229 TIMING: 44685500 CPU: 58045.8, 0.00974436/step Wall: 58045.8, 0.00974436/step, 14.3851 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44685500 1907.9544 10534.8876 6857.4588 96.7646 -81469.6977 677.0618 0.0000 0.0000 24325.4262 -37070.1443 309.1307 -61395.5706 -36894.3598 308.7411 60.0527 62.2592 349758.6808 8.1890 8.3067 LDB: ============= START OF LOAD BALANCING ============== 58050 LDB: ============== END OF LOAD BALANCING =============== 58050 LDB: =============== DONE WITH MIGRATION ================ 58050 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58050.3 LDB: Largest compute 143 load 0.042998 is 13.0% of average load 0.329843 LDB: Average compute 0.012488 is 3.8% of average load 0.329843 LDB: TIME 58050.3 LOAD: AVG 0.329843 MAX 0.358649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58050.3 LOAD: AVG 0.329843 MAX 0.358649 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58050.4 LOAD: AVG 0.329843 MAX 0.348721 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58050.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58050.4 PRESSURE: 44686000 -63.0084 32.6727 42.2824 32.6727 -12.3289 -211.798 42.2824 -211.798 210.655 GPRESSURE: 44686000 -35.3109 59.9726 21.2582 72.8365 147.095 -160.919 -30.8066 -124.639 120.663 PRESSAVG: 44686000 9.25974 66.808 24.4518 66.808 -45.2751 -7.61834 24.4518 -7.61834 -37.1211 GPRESSAVG: 44686000 8.4042 68.192 23.4614 68.3635 -47.398 -8.21843 25.8154 -5.55258 -37.4944 TIMING: 44686000 CPU: 58050.7, 0.00973305/step Wall: 58050.7, 0.00973305/step, 14.3671 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44686000 1901.0281 10493.0668 6873.0585 96.9980 -81654.8963 875.8528 0.0000 0.0000 24407.4850 -37007.4071 310.1735 -61414.8921 -36824.3067 309.8897 45.1058 77.4824 351833.1731 -24.3788 -25.4960 PRESSURE: 44686500 -68.234 258.273 -177.349 258.273 -19.8918 -51.5396 -177.349 -51.5396 232.611 GPRESSURE: 44686500 6.971 216.434 -171.55 149.472 -53.7368 -0.421296 -139.29 -129.043 279.086 PRESSAVG: 44686500 -20.3279 7.44475 18.562 7.44475 45.7541 15.6554 18.562 15.6554 30.3288 GPRESSAVG: 44686500 -19.8902 6.84055 20.493 6.60504 44.8154 15.2592 18.7941 15.9236 29.4716 TIMING: 44686500 CPU: 58055.6, 0.00972897/step Wall: 58055.6, 0.00972897/step, 14.3597 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44686500 1920.3201 10362.7709 6902.3353 86.0492 -81863.3021 899.1937 0.0000 0.0000 24268.6057 -37424.0272 308.4086 -61692.6328 -37249.7427 309.4726 48.1617 77.4401 349705.6331 18.5850 18.1323 PRESSURE: 44687000 120.772 143.444 -286.256 143.444 253.112 88.7679 -286.256 88.7679 159.587 GPRESSURE: 44687000 201.359 307.527 -108.47 187.698 293.294 236.737 -57.0614 94.4188 144.403 PRESSAVG: 44687000 -17.4221 -35.4008 4.13142 -35.4008 22.6458 6.70745 4.13142 6.70745 -17.4225 GPRESSAVG: 44687000 -17.7209 -33.8945 4.35841 -35.0163 22.086 8.93746 2.44573 4.92203 -17.5317 TIMING: 44687000 CPU: 58060.4, 0.00963948/step Wall: 58060.4, 0.00963948/step, 14.2263 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44687000 1927.9821 10382.4356 6906.2575 104.0758 -81840.1852 789.7793 0.0000 0.0000 24146.4304 -37583.2245 306.8560 -61729.6549 -37411.8110 308.5855 177.8240 213.0186 350005.7734 -4.0663 -4.3889 LDB: ============= START OF LOAD BALANCING ============== 58065.5 LDB: ============== END OF LOAD BALANCING =============== 58065.5 LDB: =============== DONE WITH MIGRATION ================ 58065.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58065.9 LDB: Largest compute 2527 load 0.043052 is 13.0% of average load 0.330826 LDB: Average compute 0.012470 is 3.8% of average load 0.330826 LDB: TIME 58065.9 LOAD: AVG 0.330826 MAX 0.354284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58065.9 LOAD: AVG 0.330826 MAX 0.354284 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58065.9 LOAD: AVG 0.330826 MAX 0.350203 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58065.9 LDB: =============== DONE WITH MIGRATION ================ 58065.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44687500 -223.187 -132.541 -179.607 -132.541 -16.3327 -238.619 -179.607 -238.619 -64.0904 GPRESSURE: 44687500 -212.538 -130.67 -102.112 -185.177 -55.6586 -57.1452 -86.118 -230.466 38.1468 PRESSAVG: 44687500 -17.9354 -19.3493 24.4445 -19.3493 -1.51993 -4.13403 24.4445 -4.13403 -10.6282 GPRESSAVG: 44687500 -19.1221 -22.8334 23.1 -18.3428 -2.2057 -3.66968 23.8562 -4.07354 -11.2788 TIMING: 44687500 CPU: 58065.2, 0.00971714/step Wall: 58065.2, 0.00971714/step, 14.3395 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44687500 1979.0749 10535.5737 6890.4320 92.2948 -81458.4501 516.5954 0.0000 0.0000 24290.1533 -37154.3259 308.6824 -61444.4793 -36989.5569 309.1711 -101.2033 -76.6832 350548.1763 -10.0278 -10.8689 PRESSURE: 44688000 63.7401 -2.45172 -471.773 -2.45172 -134.287 9.33623 -471.773 9.33623 -43.2311 GPRESSURE: 44688000 204.108 -111.297 -319.459 181.408 -367.496 -19.4329 -547.163 -10.5777 72.1858 PRESSAVG: 44688000 -42.3656 34.9539 51.0438 34.9539 19.8551 -36.8967 51.0438 -36.8967 12.9888 GPRESSAVG: 44688000 -42.3461 34.5107 52.7872 33.9371 17.975 -38.2264 51.5419 -36.6615 15.1152 TIMING: 44688000 CPU: 58070.1, 0.0097964/step Wall: 58070.1, 0.0097964/step, 14.4551 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44688000 1950.5710 10473.4904 6886.8159 94.5897 -81401.2392 537.7487 0.0000 0.0000 24327.7218 -37130.3017 309.1599 -61458.0235 -36957.0241 310.0727 -37.9261 -30.4007 350759.3270 -3.1739 -3.0853 PRESSURE: 44688500 -419.659 136.561 -48.2638 136.561 -144.657 115.026 -48.2638 115.026 -312.592 GPRESSURE: 44688500 -391.226 197.241 -90.5434 119.043 -254.213 38.8508 -238.936 148.465 -159.345 PRESSAVG: 44688500 -50.3543 71.8081 39.3743 71.8081 33.8413 24.9355 39.3743 24.9355 8.45799 GPRESSAVG: 44688500 -50.6425 73.1464 39.2133 69.7046 33.5472 26.436 39.3152 23.8604 8.48985 TIMING: 44688500 CPU: 58075, 0.00982778/step Wall: 58075, 0.00982778/step, 14.5001 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44688500 1918.8071 10536.8129 6897.9631 86.0402 -81563.5566 521.2578 0.0000 0.0000 24485.0452 -37117.6304 311.1591 -61602.6756 -36944.5407 310.9143 -292.3028 -268.2614 351503.9535 -2.6850 -2.8685 LDB: ============= START OF LOAD BALANCING ============== 58081.1 LDB: ============== END OF LOAD BALANCING =============== 58081.1 LDB: =============== DONE WITH MIGRATION ================ 58081.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58081.5 LDB: Largest compute 2504 load 0.042161 is 12.8% of average load 0.329560 LDB: Average compute 0.012484 is 3.8% of average load 0.329560 LDB: TIME 58081.5 LOAD: AVG 0.32956 MAX 0.355706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58081.5 LOAD: AVG 0.32956 MAX 0.355706 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58081.5 LOAD: AVG 0.32956 MAX 0.348749 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58081.5 LDB: =============== DONE WITH MIGRATION ================ 58081.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44689000 -459.862 140.237 39.4701 140.237 -85.0358 181.166 39.4701 181.166 374.323 GPRESSURE: 44689000 -352.16 246.07 -42.2006 231.377 -154.216 43.5644 90.6611 43.565 406.962 PRESSAVG: 44689000 -15.395 14.821 -1.47731 14.821 15.3072 -4.9834 -1.47731 -4.9834 39.1592 GPRESSAVG: 44689000 -14.5095 12.4771 0.179546 14.8618 16.4941 -5.24146 -3.42059 -5.03134 37.061 TIMING: 44689000 CPU: 58079.9, 0.00968715/step Wall: 58079.9, 0.00968715/step, 14.2912 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44689000 1938.2791 10482.1181 6870.2586 88.2493 -81402.6593 636.9767 0.0000 0.0000 24601.5377 -36785.2399 312.6395 -61386.7776 -36616.8800 310.9187 -56.8582 -33.1380 348687.5628 13.0238 13.0152 PRESSURE: 44689500 125.868 -149.952 100.085 -149.952 -716.371 10.809 100.085 10.809 130.202 GPRESSURE: 44689500 134.102 -164.071 97.347 -253.692 -585.522 19.3074 109.104 234.072 110.601 PRESSAVG: 44689500 -29.0102 31.4102 17.0779 31.4102 27.1639 7.73487 17.0779 7.73487 -8.57243 GPRESSAVG: 44689500 -29.4005 31.5055 16.1577 31.61 27.6557 7.77533 15.7113 8.42358 -9.22725 TIMING: 44689500 CPU: 58084.8, 0.00980607/step Wall: 58084.8, 0.00980607/step, 14.4653 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44689500 1902.3101 10534.1341 6885.3238 90.4789 -81354.7041 637.6236 0.0000 0.0000 24372.0228 -36932.8108 309.7228 -61304.8336 -36751.3428 311.7482 -153.4339 -113.6067 350729.7883 -3.4729 -3.6573 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 299.189 -21.1038 37.2211 -21.1038 347.72 17.6643 37.2211 17.6643 -403.075 GPRESSURE: 44690000 267.91 99.4446 -18.499 -97.4436 318.756 64.3896 -54.5716 -47.2738 -246.067 PRESSAVG: 44690000 -35.5321 -36.6257 25.6274 -36.6257 23.7241 7.16359 25.6274 7.16359 17.2837 GPRESSAVG: 44690000 -37.6414 -37.9568 25.2823 -35.6489 23.7013 5.73101 24.0067 5.83636 18.239 TIMING: 44690000 CPU: 58089.7, 0.00985774/step Wall: 58089.7, 0.00985774/step, 14.5402 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44690000 1910.7690 10481.2795 6905.4685 100.5399 -81434.8864 697.5097 0.0000 0.0000 24278.1863 -37061.1335 308.5304 -61339.3198 -36884.5261 310.2578 81.2780 113.5327 349682.3589 1.8252 1.4330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44690000 PRESSURE: 44690500 237.143 -167.175 93.1445 -167.175 -140.798 -335.58 93.1445 -335.58 -14.8901 GPRESSURE: 44690500 284.925 -44.8097 191.315 -222.769 -142.675 -257.614 -140.12 -249.368 6.8119 PRESSAVG: 44690500 -20.5681 -2.37366 50.67 -2.37366 -4.23241 13.9746 50.67 13.9746 -18.7572 GPRESSAVG: 44690500 -21.3456 -1.95673 50.51 -1.97406 -2.77141 12.525 52.4942 14.7102 -20.2991 TIMING: 44690500 CPU: 58094.6, 0.00983209/step Wall: 58094.6, 0.00983209/step, 14.501 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44690500 1892.9090 10588.2499 6854.3939 103.8091 -81050.7235 463.6202 0.0000 0.0000 24181.0081 -36966.7334 307.2954 -61147.7415 -36790.9475 310.3679 27.1516 49.6874 350126.7275 -14.5192 -14.8054 LDB: ============= START OF LOAD BALANCING ============== 58096.8 LDB: ============== END OF LOAD BALANCING =============== 58096.8 LDB: =============== DONE WITH MIGRATION ================ 58096.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58097.2 LDB: Largest compute 2464 load 0.041572 is 12.6% of average load 0.329200 LDB: Average compute 0.012486 is 3.8% of average load 0.329200 LDB: TIME 58097.2 LOAD: AVG 0.3292 MAX 0.355361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58097.2 LOAD: AVG 0.3292 MAX 0.355361 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58097.2 LOAD: AVG 0.3292 MAX 0.348746 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58097.2 LDB: =============== DONE WITH MIGRATION ================ 58097.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44691000 274.997 -166.886 42.6701 -166.886 0.67425 -326.162 42.6701 -326.162 -490.998 GPRESSURE: 44691000 295.439 -50.403 -51.8196 53.7139 -68.2229 -278.566 -76.5975 -284.199 -360.403 PRESSAVG: 44691000 20.6005 -1.83846 11.6762 -1.83846 -0.469586 31.4091 11.6762 31.4091 -27.436 GPRESSAVG: 44691000 21.6213 -1.92745 11.2568 -3.11058 -0.78591 32.9772 11.9006 30.857 -26.5972 TIMING: 44691000 CPU: 58099.5, 0.00977778/step Wall: 58099.5, 0.00977778/step, 14.4195 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44691000 1912.9899 10349.8673 6936.1822 99.5045 -81057.4287 547.2998 0.0000 0.0000 24463.4910 -36748.0939 310.8852 -61211.5850 -36571.6123 310.9519 -71.7757 -44.3955 349682.5228 -2.4350 -1.9206 PRESSURE: 44691500 163.675 -95.3178 0.273089 -95.3178 44.5372 268.201 0.273089 268.201 -175.699 GPRESSURE: 44691500 97.8788 -24.5264 -15.7127 -104.397 209.664 162.61 -41.6803 4.37601 -181.375 PRESSAVG: 44691500 -51.9485 30.8398 -16.7502 30.8398 18.9206 20.3855 -16.7502 20.3855 -12.4203 GPRESSAVG: 44691500 -50.9973 31.0368 -15.4771 29.853 18.5067 20.1917 -18.1275 20.398 -13.2813 TIMING: 44691500 CPU: 58104.4, 0.00977344/step Wall: 58104.4, 0.00977344/step, 14.4118 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44691500 1901.7612 10354.0350 6950.7351 81.9776 -81151.5536 499.3392 0.0000 0.0000 24497.5569 -36866.1487 311.3181 -61363.7056 -36683.8694 311.1713 10.8378 42.0562 350727.7474 -15.1494 -15.2573 PRESSURE: 44692000 -6.86548 284.41 -262.481 284.41 -339.426 329.766 -262.481 329.766 -120.137 GPRESSURE: 44692000 -30.6243 273.231 -250.496 157.117 -268.358 248.372 -241.694 333.182 -98.3651 PRESSAVG: 44692000 0.10596 24.1506 -53.7588 24.1506 -26.0268 28.1919 -53.7588 28.1919 -12.5138 GPRESSAVG: 44692000 -0.39885 23.2072 -53.8462 22.5381 -27.1805 28.6406 -56.1913 28.2921 -12.6068 TIMING: 44692000 CPU: 58109.3, 0.00972515/step Wall: 58109.3, 0.00972515/step, 14.3392 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44692000 1928.4211 10422.4701 6887.8068 86.9089 -81050.8992 556.3443 0.0000 0.0000 24317.3101 -36851.6379 309.0275 -61168.9481 -36678.5928 310.1722 -155.4762 -132.4492 350765.1771 -12.8115 -13.3954 LDB: ============= START OF LOAD BALANCING ============== 58112.4 LDB: ============== END OF LOAD BALANCING =============== 58112.4 LDB: =============== DONE WITH MIGRATION ================ 58112.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58112.8 LDB: Largest compute 107 load 0.041101 is 12.5% of average load 0.328655 LDB: Average compute 0.012436 is 3.8% of average load 0.328655 LDB: TIME 58112.8 LOAD: AVG 0.328655 MAX 0.359235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58112.8 LOAD: AVG 0.328655 MAX 0.359235 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58112.8 LOAD: AVG 0.328655 MAX 0.347697 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58112.8 LDB: =============== DONE WITH MIGRATION ================ 58112.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44692500 85.7555 -208.046 -323.971 -208.046 -417.283 -139.862 -323.971 -139.862 207.841 GPRESSURE: 44692500 163.971 -62.6728 -444.997 -339.037 -409.621 -109.905 -345.667 -254.922 139.213 PRESSAVG: 44692500 48.9181 52.1128 -21.4673 52.1128 6.70525 -17.9348 -21.4673 -17.9348 57.9085 GPRESSAVG: 44692500 49.9779 54.0871 -20.8978 54.2752 7.41926 -17.8844 -20.797 -16.2202 57.9844 TIMING: 44692500 CPU: 58114.1, 0.00973494/step Wall: 58114.1, 0.00973494/step, 14.3523 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44692500 1930.8205 10494.1394 6961.0437 102.0845 -81195.7932 512.7892 0.0000 0.0000 24513.8736 -36681.0425 311.5255 -61194.9160 -36505.7135 311.1898 -41.2287 -35.4790 350138.2048 37.8439 38.4605 PRESSURE: 44693000 -78.0232 97.9749 -512.916 97.9749 -549.251 257.619 -512.916 257.619 -862.727 GPRESSURE: 44693000 -32.8007 138.05 -621.383 218.759 -634.385 381.266 -316.852 264.57 -767.27 PRESSAVG: 44693000 26.7374 60.702 20.1156 60.702 -51.244 -21.8021 20.1156 -21.8021 0.660966 GPRESSAVG: 44693000 25.2197 58.0035 20.1447 62.3462 -49.3198 -19.9077 20.4715 -21.6694 0.69713 TIMING: 44693000 CPU: 58119, 0.00972174/step Wall: 58119, 0.00972174/step, 14.3315 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44693000 1926.5015 10420.0117 6955.0147 94.3319 -81275.5001 477.3732 0.0000 0.0000 24292.9104 -37109.3567 308.7175 -61402.2671 -36927.3175 310.6488 -496.6672 -478.1518 350200.6174 -7.9486 -7.8010 PRESSURE: 44693500 -188.007 -92.307 276.817 -92.307 -150.515 484.383 276.817 484.383 -112.769 GPRESSURE: 44693500 -78.8958 -279.169 270.125 -187.398 -279.037 603.495 407.404 343.752 -12.34 PRESSAVG: 44693500 48.0967 15.585 -10.6099 15.585 -3.73671 -7.5437 -10.6099 -7.5437 36.4302 GPRESSAVG: 44693500 47.8795 17.5413 -9.67166 14.7192 -2.73214 -9.85057 -9.34529 -5.54695 37.961 TIMING: 44693500 CPU: 58123.8, 0.00967307/step Wall: 58123.8, 0.00967307/step, 14.2584 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44693500 1938.9012 10452.6703 6957.4679 99.6275 -81214.7399 387.7019 0.0000 0.0000 24210.8343 -37167.5367 307.6744 -61378.3711 -36985.2597 309.4881 -150.4305 -123.4241 350643.8691 26.9301 27.7028 LDB: ============= START OF LOAD BALANCING ============== 58128 LDB: ============== END OF LOAD BALANCING =============== 58128 LDB: =============== DONE WITH MIGRATION ================ 58128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58128.4 LDB: Largest compute 91 load 0.041614 is 12.6% of average load 0.330765 LDB: Average compute 0.012468 is 3.8% of average load 0.330765 LDB: TIME 58128.4 LOAD: AVG 0.330765 MAX 0.357042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58128.4 LOAD: AVG 0.330765 MAX 0.357042 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58128.4 LOAD: AVG 0.330765 MAX 0.349811 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58128.4 LDB: =============== DONE WITH MIGRATION ================ 58128.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44694000 -178.966 -235.764 327.297 -235.764 52.4149 160.259 327.297 160.259 -386.61 GPRESSURE: 44694000 -79.7955 -377.442 181.418 -111.497 -58.4315 164.507 479.835 252.381 -303.371 PRESSAVG: 44694000 -25.7033 17.0521 42.7408 17.0521 40.6786 14.9704 42.7408 14.9704 -0.660817 GPRESSAVG: 44694000 -24.5264 16.822 41.4193 18.1457 39.2334 14.5185 43.0367 13.9713 -0.917381 TIMING: 44694000 CPU: 58128.7, 0.00974718/step Wall: 58128.7, 0.00974718/step, 14.3663 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44694000 1957.5882 10429.2403 6908.0781 77.3380 -81481.6411 525.6659 0.0000 0.0000 24355.6263 -37228.1043 309.5145 -61583.7306 -37054.6698 309.0349 -171.0538 -147.1994 351254.1847 4.7715 4.5966 PRESSURE: 44694500 -381.339 101.587 -12.5688 101.587 -155.059 159.16 -12.5688 159.16 9.238 GPRESSURE: 44694500 -156.586 28.1582 31.6325 53.9414 -200.844 234.728 -145.384 287.63 -110.829 PRESSAVG: 44694500 23.1706 19.4682 -3.76015 19.4682 -29.9659 -1.53709 -3.76015 -1.53709 7.72901 GPRESSAVG: 44694500 23.6718 18.9087 -5.54429 17.9824 -31.194 -0.326829 -6.3856 -2.27274 6.65141 TIMING: 44694500 CPU: 58133.6, 0.00970276/step Wall: 58133.6, 0.00970276/step, 14.2994 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44694500 1891.6324 10514.0013 6870.2789 97.3546 -81465.1179 516.5317 0.0000 0.0000 24363.7747 -37211.5442 309.6180 -61575.3190 -37029.8925 308.9507 -175.7199 -156.0862 351633.8228 0.3112 -0.2903 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 245.058 -152.432 440.084 -152.432 -99.7613 81.5941 440.084 81.5941 -728.045 GPRESSURE: 44695000 113.919 -48.5638 359.976 -186.763 74.1013 137.674 511.922 121.554 -677.286 PRESSAVG: 44695000 1.7569 28.592 27.7498 28.592 27.159 -73.9154 27.7498 -73.9154 19.0761 GPRESSAVG: 44695000 1.85254 29.1731 26.7603 31.9107 30.5322 -74.4874 27.6659 -72.1488 19.2853 TIMING: 44695000 CPU: 58138.4, 0.00965496/step Wall: 58138.4, 0.00965496/step, 14.2277 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44695000 1901.4815 10493.4944 6902.4585 89.8559 -81135.4308 406.5957 0.0000 0.0000 24420.2355 -36921.3094 310.3355 -61341.5448 -36742.0149 310.3016 -194.2494 -163.0885 351034.2362 15.9973 17.2233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44695000 LDB: ============= START OF LOAD BALANCING ============== 58143.5 LDB: ============== END OF LOAD BALANCING =============== 58143.5 LDB: =============== DONE WITH MIGRATION ================ 58143.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58143.9 LDB: Largest compute 2464 load 0.041510 is 12.6% of average load 0.330602 LDB: Average compute 0.012461 is 3.8% of average load 0.330602 LDB: TIME 58143.9 LOAD: AVG 0.330602 MAX 0.366821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58143.9 LOAD: AVG 0.330602 MAX 0.366821 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58143.9 LOAD: AVG 0.330602 MAX 0.349768 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58143.9 LDB: =============== DONE WITH MIGRATION ================ 58143.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44695500 -223.801 79.985 158.086 79.985 -100.004 174.736 158.086 174.736 27.136 GPRESSURE: 44695500 -120.654 -71.733 129.204 -88.5459 28.5359 217.216 150.852 252.24 -150.853 PRESSAVG: 44695500 44.6074 29.3932 -34.9453 29.3932 4.91681 20.7705 -34.9453 20.7705 16.9413 GPRESSAVG: 44695500 45.5961 27.4536 -34.7864 29.8293 5.54658 19.9247 -32.5417 22.1758 14.8417 TIMING: 44695500 CPU: 58143.2, 0.00970067/step Wall: 58143.2, 0.00970068/step, 14.2937 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44695500 1936.4696 10443.7384 6940.2894 106.5884 -81388.9727 594.8445 0.0000 0.0000 24481.1846 -36885.8578 311.1101 -61367.0424 -36711.7644 310.5822 -98.8897 -80.9904 350626.3857 22.1552 21.9948 PRESSURE: 44696000 513.492 -257.309 -89.7652 -257.309 -127.272 151.517 -89.7652 151.517 16.0591 GPRESSURE: 44696000 405.738 -315.058 50.2513 -120.893 130.685 301.172 -125.807 0.16061 -88.063 PRESSAVG: 44696000 -27.547 1.63222 -31.8445 1.63222 61.2244 35.3989 -31.8445 35.3989 -29.4912 GPRESSAVG: 44696000 -26.8237 1.76179 -33.8992 1.77103 59.2265 37.1164 -33.0646 35.3067 -30.0323 TIMING: 44696000 CPU: 58148.1, 0.0096942/step Wall: 58148.1, 0.0096942/step, 14.2828 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44696000 1959.8804 10612.5692 7000.1940 86.2182 -81588.7706 703.2783 0.0000 0.0000 24444.7200 -36781.9105 310.6467 -61226.6305 -36600.9412 311.7343 134.0930 149.4533 349271.0202 1.3954 0.7902 PRESSURE: 44696500 -127.677 -307.282 -146.995 -307.282 -342.166 -11.8751 -146.995 -11.8751 359.285 GPRESSURE: 44696500 -78.4112 -259.85 -96.7922 -425.474 -328.578 -105.123 -188.106 -71.1552 313.671 PRESSAVG: 44696500 9.70694 50.558 53.6029 50.558 -6.80726 -11.905 53.6029 -11.905 -13.1961 GPRESSAVG: 44696500 10.093 50.3132 54.3486 49.6241 -6.68819 -11.5585 51.787 -12.7522 -13.5754 TIMING: 44696500 CPU: 58152.9, 0.00969131/step Wall: 58152.9, 0.00969131/step, 14.2772 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44696500 1916.1192 10539.3808 6921.5967 83.4924 -81591.5508 708.2897 0.0000 0.0000 24575.4385 -36847.2335 312.3079 -61422.6720 -36670.0790 311.7603 -36.8529 -31.1060 350060.7941 -3.4321 -3.3902 LDB: ============= START OF LOAD BALANCING ============== 58159 LDB: ============== END OF LOAD BALANCING =============== 58159 LDB: =============== DONE WITH MIGRATION ================ 58159 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58159.4 LDB: Largest compute 2514 load 0.042957 is 13.1% of average load 0.328603 LDB: Average compute 0.012475 is 3.8% of average load 0.328603 LDB: TIME 58159.4 LOAD: AVG 0.328603 MAX 0.352271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58159.4 LOAD: AVG 0.328603 MAX 0.352271 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58159.4 LOAD: AVG 0.328603 MAX 0.348131 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58159.4 LDB: =============== DONE WITH MIGRATION ================ 58159.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44697000 -346.806 -89.6686 -289.667 -89.6686 -168.871 -163.976 -289.667 -163.976 -143.641 GPRESSURE: 44697000 -172.125 -80.902 -396.248 -235.04 -153.363 -302.577 -161.173 -173.212 -250.203 PRESSAVG: 44697000 7.71824 16.5698 -109.895 16.5698 -25.1429 -36.7942 -109.895 -36.7942 -6.86676 GPRESSAVG: 44697000 8.82134 16.0635 -111.027 16.1161 -27.0606 -35.7369 -108.333 -36.2737 -6.34188 TIMING: 44697000 CPU: 58157.8, 0.00963532/step Wall: 58157.8, 0.00963532/step, 14.1934 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44697000 1945.3564 10552.4119 6840.3322 81.6420 -81512.3163 497.8196 0.0000 0.0000 24499.7889 -37094.9653 311.3465 -61594.7542 -36911.8301 310.8740 -219.7726 -191.8968 350859.1729 -8.0972 -8.1937 PRESSURE: 44697500 -18.6354 -210.015 258.885 -210.015 -348.385 27.3624 258.885 27.3624 -152.989 GPRESSURE: 44697500 -58.1743 -247.302 353.269 -179.214 -114.722 61.462 236.332 0.700063 -222.331 PRESSAVG: 44697500 -10.9975 -13.5031 -48.5804 -13.5031 -35.6146 -57.934 -48.5804 -57.934 15.106 GPRESSAVG: 44697500 -12.9659 -13.5786 -48.456 -15.3135 -36.3777 -55.8034 -48.7269 -59.5192 16.6088 TIMING: 44697500 CPU: 58162.5, 0.00957903/step Wall: 58162.5, 0.00957903/step, 14.1091 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44697500 1840.2926 10434.4301 6824.9359 104.7287 -81665.7363 778.8270 0.0000 0.0000 24552.8520 -37129.6700 312.0208 -61682.5220 -36936.1753 310.7029 -173.3367 -131.7427 350689.5693 -10.5020 -10.9116 PRESSURE: 44698000 -248.559 268.146 38.7308 268.146 240.999 -187.514 38.7308 -187.514 116.618 GPRESSURE: 44698000 -73.6542 135.332 93.9953 238.424 208.753 -215.455 -75.2778 -360.591 93.5344 PRESSAVG: 44698000 -70.7842 21.0925 -71.5835 21.0925 -30.8808 -13.0299 -71.5835 -13.0299 13.8821 GPRESSAVG: 44698000 -69.7837 22.7803 -71.6747 22.6716 -29.9712 -14.7308 -70.7266 -10.3392 12.8457 TIMING: 44698000 CPU: 58167.4, 0.00965983/step Wall: 58167.4, 0.00965983/step, 14.2268 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44698000 1944.0410 10427.7070 6852.7360 94.2185 -81519.1046 754.7279 0.0000 0.0000 24189.9138 -37255.7604 307.4086 -61445.6742 -37075.5824 309.5923 36.3530 76.2111 350759.2818 -29.2610 -28.9697 PRESSURE: 44698500 -185.453 -63.9741 -396.45 -63.9741 -18.3101 280.394 -396.45 280.394 61.0216 GPRESSURE: 44698500 -108.393 -162.727 -367.747 117.662 -25.3439 224.15 -344.78 277.521 26.306 PRESSAVG: 44698500 53.3962 22.8062 -33.968 22.8062 -44.7534 -100.813 -33.968 -100.813 -11.2534 GPRESSAVG: 44698500 52.6825 22.5804 -32.9515 22.7785 -45.1176 -100.67 -33.9263 -100.693 -11.7441 TIMING: 44698500 CPU: 58172.2, 0.00965382/step Wall: 58172.2, 0.00965382/step, 14.2166 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44698500 1881.2067 10485.7638 6887.8228 91.7169 -81853.9539 813.3659 0.0000 0.0000 24326.4717 -37367.6061 309.1440 -61694.0779 -37186.9838 309.7128 -47.5806 -35.8104 349570.8173 -0.8702 -1.3930 LDB: ============= START OF LOAD BALANCING ============== 58174.4 LDB: ============== END OF LOAD BALANCING =============== 58174.4 LDB: =============== DONE WITH MIGRATION ================ 58174.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58174.8 LDB: Largest compute 2463 load 0.042841 is 12.9% of average load 0.331479 LDB: Average compute 0.012486 is 3.8% of average load 0.331479 LDB: TIME 58174.8 LOAD: AVG 0.331479 MAX 0.353402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58174.8 LOAD: AVG 0.331479 MAX 0.353402 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58174.8 LOAD: AVG 0.331479 MAX 0.351202 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58174.8 LDB: =============== DONE WITH MIGRATION ================ 58174.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44699000 219.031 133.611 362.086 133.611 -127.029 491.504 362.086 491.504 93.5492 GPRESSURE: 44699000 194.668 174.815 348.027 -102.888 3.1858 384.719 472.947 328.319 16.6672 PRESSAVG: 44699000 7.88211 18.8165 10.2736 18.8165 10.6266 -10.7331 10.2736 -10.7331 -4.58804 GPRESSAVG: 44699000 8.21472 18.9206 13.8113 19.2483 9.5734 -11.6844 11.3965 -11.7076 -2.91356 TIMING: 44699000 CPU: 58177.1, 0.00976248/step Wall: 58177.1, 0.00976248/step, 14.3753 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44699000 1910.9551 10514.1815 6897.3742 95.2266 -81769.0219 765.3200 0.0000 0.0000 24372.0374 -37213.9271 309.7230 -61585.9645 -37048.5773 309.1532 61.8505 71.5069 349914.4484 4.6402 4.9582 PRESSURE: 44699500 763.771 227.397 11.352 227.397 502.919 -40.7267 11.352 -40.7267 188.554 GPRESSURE: 44699500 756.957 192.446 -10.9855 295.971 582.202 19.6541 -194.16 -99.1749 188.211 PRESSAVG: 44699500 -30.4009 12.6279 -1.56648 12.6279 68.951 -8.82993 -1.56648 -8.82993 11.0589 GPRESSAVG: 44699500 -28.8404 13.765 -2.05127 14.7526 68.2425 -7.76234 -2.72471 -7.00893 10.0884 TIMING: 44699500 CPU: 58182, 0.00973858/step Wall: 58182, 0.00973858/step, 14.3387 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44699500 1933.5707 10395.3378 6898.0890 95.8267 -81769.8207 863.0037 0.0000 0.0000 24600.3633 -36983.6294 312.6246 -61583.9927 -36801.7112 310.0101 485.0816 509.1234 348170.7488 16.5363 16.4968 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 -256.562 -48.3016 -155.749 -48.3016 425.803 -143.266 -155.749 -143.266 182.419 GPRESSURE: 44700000 -224.673 -260.45 -60.9999 -100.566 464.14 125.084 -114.151 22.4929 215.189 PRESSAVG: 44700000 2.68099 43.9599 -22.3596 43.9599 20.8394 -20.0552 -22.3596 -20.0552 19.35 GPRESSAVG: 44700000 2.08291 41.7213 -20.2871 45.7987 19.4165 -17.3736 -22.1032 -21.0544 20.4723 TIMING: 44700000 CPU: 58187, 0.0101172/step Wall: 58187, 0.0101172/step, 14.8948 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44700000 1865.0249 10382.8709 6880.2572 96.4551 -81556.6508 692.8721 0.0000 0.0000 24651.2374 -36987.9333 313.2711 -61639.1707 -36808.7833 310.5574 117.2201 151.5522 349988.5372 14.2901 13.9906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44700000 LDB: ============= START OF LOAD BALANCING ============== 58190.2 LDB: ============== END OF LOAD BALANCING =============== 58190.2 LDB: =============== DONE WITH MIGRATION ================ 58190.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58190.6 LDB: Largest compute 2464 load 0.042661 is 13.0% of average load 0.328727 LDB: Average compute 0.012443 is 3.8% of average load 0.328727 LDB: TIME 58190.6 LOAD: AVG 0.328727 MAX 0.362337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58190.6 LOAD: AVG 0.328727 MAX 0.362337 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58190.6 LOAD: AVG 0.328727 MAX 0.348029 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58190.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58190.6 PRESSURE: 44700500 -600.364 111.728 305.222 111.728 205.026 -50.0857 305.222 -50.0857 -528.628 GPRESSURE: 44700500 -487.978 97.4375 241.669 141.424 161.326 -12.7015 290.429 -93.8618 -468.834 PRESSAVG: 44700500 -29.8579 53.2718 10.4342 53.2718 -7.81923 -51.1336 10.4342 -51.1336 -12.1429 GPRESSAVG: 44700500 -30.2521 53.0524 8.80936 52.6309 -7.84659 -52.5279 11.4575 -49.4767 -12.608 TIMING: 44700500 CPU: 58191.9, 0.00973623/step Wall: 58191.9, 0.00973623/step, 14.3325 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44700500 1933.2325 10482.0482 6891.7436 84.8381 -81364.1569 625.1494 0.0000 0.0000 24536.0375 -36811.1076 311.8072 -61347.1451 -36630.0586 310.8061 -307.9888 -265.1619 350669.2815 -16.6067 -16.9022 PRESSURE: 44701000 -92.2509 -226.699 -101.357 -226.699 140.244 -97.814 -101.357 -97.814 -521.801 GPRESSURE: 44701000 -112.302 -152.285 -158.894 -158.502 62.9011 -289.563 -145.494 10.1844 -375.923 PRESSAVG: 44701000 -105.026 -2.36497 -42.9372 -2.36497 77.8041 -0.0110668 -42.9372 -0.0110669 5.04455 GPRESSAVG: 44701000 -103.228 -0.702746 -45.1739 -0.340918 78.3611 1.15495 -43.4459 -1.92366 4.14005 TIMING: 44701000 CPU: 58196.7, 0.0096585/step Wall: 58196.7, 0.0096585/step, 14.2168 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44701000 1938.4687 10419.4847 6919.1754 88.4358 -81208.9538 451.0700 0.0000 0.0000 24612.2112 -36780.1079 312.7752 -61392.3191 -36595.0770 311.9001 -157.9360 -141.7746 350596.6075 -7.3925 -6.9088 PRESSURE: 44701500 403.693 -104.063 -216.393 -104.063 -169.892 343.276 -216.393 343.276 -606.598 GPRESSURE: 44701500 279.604 23.577 -88.0944 -272.5 -42.6397 261.68 -265.08 256.427 -654.66 PRESSAVG: 44701500 -39.0509 -26.2081 -23.1292 -26.2081 62.4873 -4.20943 -23.1292 -4.20943 -2.95947 GPRESSAVG: 44701500 -39.6998 -27.201 -24.0644 -28.5567 61.8512 -4.73049 -23.6253 -2.95426 -2.45689 TIMING: 44701500 CPU: 58201.5, 0.0096743/step Wall: 58201.5, 0.0096743/step, 14.2387 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44701500 1938.2273 10509.3544 6871.1735 97.5966 -81522.6109 569.1331 0.0000 0.0000 24494.8076 -37042.3184 311.2832 -61537.1260 -36869.1644 310.9201 -124.2657 -139.2317 350778.6537 6.8256 6.5648 LDB: ============= START OF LOAD BALANCING ============== 58205.7 LDB: ============== END OF LOAD BALANCING =============== 58205.7 LDB: =============== DONE WITH MIGRATION ================ 58205.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58206.1 LDB: Largest compute 98 load 0.040782 is 12.4% of average load 0.329723 LDB: Average compute 0.012485 is 3.8% of average load 0.329723 LDB: TIME 58206.1 LOAD: AVG 0.329723 MAX 0.353137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58206.1 LOAD: AVG 0.329723 MAX 0.353137 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58206.1 LOAD: AVG 0.329723 MAX 0.348913 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58206.1 LDB: =============== DONE WITH MIGRATION ================ 58206.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44702000 385.626 98.6668 132.239 98.6668 399.777 -81.2145 132.239 -81.2145 -119.986 GPRESSURE: 44702000 437.362 82.7921 272.383 192.227 281.843 -208.559 75.7257 -28.0938 2.79894 PRESSAVG: 44702000 40.5672 -21.3888 -16.4687 -21.3888 -42.3087 -3.21781 -16.4687 -3.21781 21.694 GPRESSAVG: 44702000 40.9984 -23.532 -15.1366 -20.3082 -42.3102 -4.75046 -18.4158 -4.77394 20.3791 TIMING: 44702000 CPU: 58206.4, 0.00978279/step Wall: 58206.4, 0.00978279/step, 14.397 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44702000 1872.2184 10449.0674 6954.0710 96.1208 -81850.6159 908.4418 0.0000 0.0000 24186.7260 -37383.9705 307.3681 -61570.6965 -37216.0867 309.4938 221.8057 240.6678 349346.2252 6.6508 6.3558 PRESSURE: 44702500 -139.78 -111.316 448.261 -111.316 -282.438 -106.656 448.261 -106.656 1.53197 GPRESSURE: 44702500 -134.24 -278.026 463.85 -66.8293 -250.451 28.417 310.746 -78.2417 80.9436 PRESSAVG: 44702500 8.47774 8.04319 7.13145 8.04319 -4.25141 48.1949 7.13145 48.1949 6.41925 GPRESSAVG: 44702500 8.53191 6.41657 6.66339 8.95931 -3.89867 47.5581 5.57478 47.3529 7.01306 TIMING: 44702500 CPU: 58211.3, 0.00973499/step Wall: 58211.3, 0.00973499/step, 14.3253 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44702500 1857.6670 10471.8532 6832.8074 94.0584 -81693.2270 675.2430 0.0000 0.0000 24280.2450 -37481.3531 308.5565 -61761.5981 -37304.8023 308.6334 -140.2290 -101.2492 349402.3673 3.5485 3.8821 PRESSURE: 44703000 -95.4134 108.409 -103.616 108.409 -565.468 -114.543 -103.616 -114.543 -1061.98 GPRESSURE: 44703000 -257.935 129.887 -227.025 204.479 -375.887 -205.698 -282.729 87.1942 -1112.22 PRESSAVG: 44703000 33.3157 6.89503 10.1076 6.89503 12.3372 22.2668 10.1076 22.2668 -31.218 GPRESSAVG: 44703000 33.1124 7.45143 9.63381 7.33573 13.1061 21.0361 11.1354 21.3878 -31.0218 TIMING: 44703000 CPU: 58216.2, 0.00973121/step Wall: 58216.2, 0.00973122/step, 14.3184 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44703000 1970.6926 10389.5132 6921.5583 101.5798 -81340.3497 222.4634 0.0000 0.0000 24374.1661 -37360.3763 309.7501 -61734.5424 -37165.8170 309.1037 -574.2874 -582.0138 349434.1691 4.8116 5.0656 LDB: ============= START OF LOAD BALANCING ============== 58221.3 LDB: ============== END OF LOAD BALANCING =============== 58221.3 LDB: =============== DONE WITH MIGRATION ================ 58221.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58221.7 LDB: Largest compute 100 load 0.041035 is 12.4% of average load 0.330768 LDB: Average compute 0.012498 is 3.8% of average load 0.330768 LDB: TIME 58221.7 LOAD: AVG 0.330768 MAX 0.362947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58221.7 LOAD: AVG 0.330768 MAX 0.362947 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58221.7 LOAD: AVG 0.330768 MAX 0.349919 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58221.7 LDB: =============== DONE WITH MIGRATION ================ 58221.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44703500 -199.704 424.643 -32.1513 424.643 731.987 183.645 -32.1513 183.645 -214.129 GPRESSURE: 44703500 -77.4134 264.588 -54.4508 251.034 624.435 209.741 -272.849 128.426 -162.152 PRESSAVG: 44703500 53.1946 0.746434 -51.5707 0.746434 1.47751 3.25521 -51.5707 3.25521 -8.77487 GPRESSAVG: 44703500 52.031 0.921061 -54.9618 0.746756 2.72501 2.2228 -52.3354 4.05178 -8.75978 TIMING: 44703500 CPU: 58221, 0.00970633/step Wall: 58221, 0.00970633/step, 14.2804 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44703500 1907.9819 10416.6787 6881.8434 92.1148 -81882.0331 883.6880 0.0000 0.0000 24327.9068 -37371.8195 309.1622 -61699.7263 -37193.4556 308.6627 106.0512 128.2900 348994.1798 15.2991 15.3321 PRESSURE: 44704000 -93.138 -109.623 14.0552 -109.623 -319.703 -356.861 14.0552 -356.861 356.108 GPRESSURE: 44704000 -117.411 -93.3222 -142.967 -188.276 -268.241 -249.683 273.717 -362.723 331.062 PRESSAVG: 44704000 -3.6071 42.2477 -35.7116 42.2477 -19.3732 -39.6802 -35.7116 -39.6802 1.0223 GPRESSAVG: 44704000 -4.33933 41.9254 -36.6666 41.6713 -19.447 -36.9806 -35.4992 -39.8309 0.182252 TIMING: 44704000 CPU: 58225.8, 0.0096459/step Wall: 58225.8, 0.0096459/step, 14.1902 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44704000 1871.8084 10474.6616 6840.0872 90.1495 -81771.9009 682.5212 0.0000 0.0000 24302.2454 -37510.4276 308.8361 -61812.6730 -37331.9933 308.8977 -18.9112 -18.1966 349790.6321 -7.3193 -7.8680 PRESSURE: 44704500 95.3129 215.298 -84.2294 215.298 625.529 -189.244 -84.2294 -189.244 -258.122 GPRESSURE: 44704500 103.746 -39.2422 31.8159 135.668 579.146 -231.304 -47.5664 -104.827 -158.591 PRESSAVG: 44704500 -35.2564 46.1757 6.46289 46.1757 36.9719 -31.9138 6.46289 -31.9138 -21.4323 GPRESSAVG: 44704500 -34.076 43.8283 6.6055 44.9131 36.362 -32.2579 4.34131 -31.9318 -21.3785 TIMING: 44704500 CPU: 58230.7, 0.00967967/step Wall: 58230.7, 0.00967967/step, 14.2385 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44704500 1944.1894 10438.5090 6976.5522 88.1007 -81974.6744 878.6786 0.0000 0.0000 24545.1939 -37103.4505 311.9235 -61648.6444 -36922.9381 309.3954 154.2399 174.7670 350142.6662 -6.5723 -6.3642 LDB: ============= START OF LOAD BALANCING ============== 58236.8 LDB: ============== END OF LOAD BALANCING =============== 58236.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58236.8 LDB: ============= START OF LOAD BALANCING ============== 58237.2 LDB: Largest compute 100 load 0.042296 is 12.8% of average load 0.329620 LDB: Average compute 0.012479 is 3.8% of average load 0.329620 LDB: TIME 58237.2 LOAD: AVG 0.32962 MAX 0.35446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58237.2 LOAD: AVG 0.32962 MAX 0.35446 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58237.2 LOAD: AVG 0.32962 MAX 0.348798 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58237.2 LDB: =============== DONE WITH MIGRATION ================ 58237.2 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 -104.065 195.931 -148.566 195.931 240.897 -37.6175 -148.566 -37.6175 160.749 GPRESSURE: 44705000 5.77841 131.325 30.2134 6.43608 196.876 -3.5968 -374.231 1.54267 228.086 PRESSAVG: 44705000 17.8377 32.8824 -1.56193 32.8824 -0.767867 -15.8941 -1.56193 -15.8941 -15.3269 GPRESSAVG: 44705000 19.332 30.1132 -1.7542 34.3985 -0.0687413 -15.9371 -1.48647 -15.2901 -16.5712 TIMING: 44705000 CPU: 58235.6, 0.00990123/step Wall: 58235.6, 0.00990124/step, 14.5631 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44705000 1942.5898 10431.5889 6916.6771 100.8743 -81708.4921 787.6352 0.0000 0.0000 24389.6355 -37139.4913 309.9467 -61529.1268 -36952.1437 310.0284 99.1938 143.5802 350345.3594 0.5810 0.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44705000 PRESSURE: 44705500 400.125 238.789 -49.5189 238.789 -136.002 346.308 -49.5189 346.308 -176.64 GPRESSURE: 44705500 298.29 120.043 -105.442 154.004 -48.5807 430.624 -24.9558 532.83 -80.9639 PRESSAVG: 44705500 39.3193 -53.9603 31.2446 -53.9603 -2.32776 -17.0559 31.2446 -17.0559 1.32237 GPRESSAVG: 44705500 38.7848 -52.4055 32.4357 -54.1788 -2.80927 -16.229 32.8373 -17.583 1.29125 TIMING: 44705500 CPU: 58240.5, 0.00972096/step Wall: 58240.5, 0.00972096/step, 14.2966 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44705500 1907.5173 10550.1735 6937.5256 94.1285 -81660.0940 669.1233 0.0000 0.0000 24174.3589 -37327.2668 307.2109 -61501.6257 -37149.4018 309.1642 29.1610 56.2485 350626.9355 12.7713 12.4223 PRESSURE: 44706000 844.24 154.429 -302.234 154.429 187.183 141.316 -302.234 141.316 431.381 GPRESSURE: 44706000 830.062 149.993 -221.297 70.3029 361.808 88.3443 -180.571 -148.496 310.622 PRESSAVG: 44706000 -27.3395 37.5796 18.754 37.5796 12.243 23.5297 18.754 23.5297 37.5197 GPRESSAVG: 44706000 -27.1553 38.1679 18.9996 36.9962 13.3817 23.2464 20.5544 21.2557 36.0629 TIMING: 44706000 CPU: 58245.3, 0.00968342/step Wall: 58245.3, 0.00968342/step, 14.24 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44706000 1830.0765 10473.2390 6893.6730 90.8979 -81616.7460 822.6236 0.0000 0.0000 24409.9097 -37096.3264 310.2043 -61506.2361 -36914.0834 308.4760 487.6013 500.8306 350740.2296 7.4744 7.4298 PRESSURE: 44706500 -261.652 381.107 -265.975 381.107 96.5395 2.43795 -265.975 2.43795 273.382 GPRESSURE: 44706500 -208.185 302.755 -66.0051 359.464 45.8516 -74.2334 -351.047 -14.2882 281.994 PRESSAVG: 44706500 48.7344 -4.71985 -8.22236 -4.71985 -2.55264 2.54865 -8.22236 2.54865 22.6502 GPRESSAVG: 44706500 48.5467 -4.76738 -8.53602 -4.26426 -3.23397 1.26209 -9.66635 5.16764 21.2942 TIMING: 44706500 CPU: 58250.2, 0.00965478/step Wall: 58250.2, 0.00965478/step, 14.1965 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44706500 1930.5496 10450.6322 6925.2272 84.0853 -81650.8334 633.5674 0.0000 0.0000 24391.2102 -37235.5615 309.9667 -61626.7716 -37059.3849 309.2201 36.0898 39.8869 350231.8072 22.9440 22.2023 LDB: ============= START OF LOAD BALANCING ============== 58252.4 LDB: ============== END OF LOAD BALANCING =============== 58252.4 LDB: =============== DONE WITH MIGRATION ================ 58252.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58252.7 LDB: Largest compute 107 load 0.042854 is 12.9% of average load 0.330982 LDB: Average compute 0.012481 is 3.8% of average load 0.330982 LDB: TIME 58252.7 LOAD: AVG 0.330982 MAX 0.35396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58252.8 LOAD: AVG 0.330982 MAX 0.35396 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58252.8 LOAD: AVG 0.330982 MAX 0.349413 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58252.8 LDB: =============== DONE WITH MIGRATION ================ 58252.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44707000 155.39 -87.086 -288.978 -87.086 -553.298 31.8571 -288.978 31.8571 150.898 GPRESSURE: 44707000 216.022 -36.3228 -197.37 -36.9199 -510.494 139.387 -144.04 -157.733 116.164 PRESSAVG: 44707000 -37.9567 -23.7565 22.6198 -23.7565 44.1669 -13.9309 22.6198 -13.9309 2.39454 GPRESSAVG: 44707000 -39.2395 -23.644 21.4264 -22.3412 44.29 -14.3453 25.4199 -13.0639 3.69673 TIMING: 44707000 CPU: 58255, 0.00975066/step Wall: 58255, 0.00975066/step, 14.3362 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44707000 1965.4214 10457.7069 6931.7356 95.7026 -81113.8075 308.4744 0.0000 0.0000 24310.2466 -37044.5200 308.9378 -61354.7665 -36864.9366 309.4962 -82.3368 -59.4358 350529.0005 2.8682 2.9158 PRESSURE: 44707500 -403.848 -48.9753 324.414 -48.9753 -168.388 94.1651 324.414 94.1651 -378.458 GPRESSURE: 44707500 -254.668 47.8418 314.083 -156.415 -194.055 193.325 289.863 4.99774 -491.18 PRESSAVG: 44707500 -68.7893 0.288607 -27.333 0.288607 30.1848 -10.0099 -27.333 -10.0099 -8.98869 GPRESSAVG: 44707500 -68.4931 -0.576165 -28.9699 -0.328056 28.5939 -10.7464 -26.0826 -8.58472 -7.71368 TIMING: 44707500 CPU: 58259.9, 0.00974537/step Wall: 58259.9, 0.00974536/step, 14.327 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44707500 1906.1103 10555.7873 6936.4145 88.8076 -81451.0348 520.5388 0.0000 0.0000 24580.2922 -36863.0841 312.3696 -61443.3763 -36685.2105 310.0647 -316.8982 -313.3009 351299.1714 -15.8644 -15.8710 PRESSURE: 44708000 4.92311 164.459 -444.526 164.459 38.6786 454.128 -444.526 454.128 -74.4195 GPRESSURE: 44708000 53.1856 156.174 -428.1 232.723 31.2852 450.634 -284.202 329.239 -85.2013 PRESSAVG: 44708000 -12.0168 1.75435 0.990574 1.75435 48.701 -3.10482 0.990574 -3.10482 4.37448 GPRESSAVG: 44708000 -12.7858 1.96238 -0.755984 2.02363 47.3385 -4.35085 0.123799 -3.30258 5.03828 TIMING: 44708000 CPU: 58264.8, 0.00977696/step Wall: 58264.8, 0.00977696/step, 14.3721 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44708000 1967.0792 10442.8259 6858.0939 83.8839 -81533.7595 768.8303 0.0000 0.0000 24443.2945 -36969.7518 310.6286 -61413.0462 -36787.7413 311.6284 -10.2726 -0.2435 349808.1183 13.6862 13.1970 LDB: ============= START OF LOAD BALANCING ============== 58268 LDB: ============== END OF LOAD BALANCING =============== 58268 LDB: =============== DONE WITH MIGRATION ================ 58268 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58268.4 LDB: Largest compute 2637 load 0.040267 is 12.2% of average load 0.331057 LDB: Average compute 0.012452 is 3.8% of average load 0.331057 LDB: TIME 58268.4 LOAD: AVG 0.331057 MAX 0.367149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58268.4 LOAD: AVG 0.331057 MAX 0.367149 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58268.4 LOAD: AVG 0.331057 MAX 0.350657 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58268.4 LDB: =============== DONE WITH MIGRATION ================ 58268.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44708500 -238.773 92.0384 72.5615 92.0384 -218.906 138.935 72.5615 138.935 278.571 GPRESSURE: 44708500 -26.8391 -47.5335 59.4767 192.023 -294.156 142.952 10.1189 210.678 193.435 PRESSAVG: 44708500 8.71205 -42.9455 -12.5089 -42.9455 -4.31384 -15.4609 -12.5089 -15.4609 -35.9143 GPRESSAVG: 44708500 7.9755 -42.319 -12.6959 -43.5268 -4.936 -16.5794 -12.8552 -15.93 -35.5517 TIMING: 44708500 CPU: 58269.7, 0.00979959/step Wall: 58269.7, 0.00979959/step, 14.404 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44708500 1909.1941 10513.9673 6876.9022 81.9894 -81591.6978 716.4832 0.0000 0.0000 24424.4164 -37068.7451 310.3887 -61493.1615 -36890.9827 310.4204 -59.7027 -42.5199 350076.6630 -10.5054 -10.8374 PRESSURE: 44709000 -123.301 329.785 -115.705 329.785 256.274 78.0206 -115.705 78.0206 249.038 GPRESSURE: 44709000 63.1468 173.931 -165.55 402.758 193.841 35.6885 -85.65 157.586 175.458 PRESSAVG: 44709000 -24.7132 -37.4269 -64.1297 -37.4269 61.2782 -13.9136 -64.1297 -13.9136 4.22335 GPRESSAVG: 44709000 -25.1756 -36.8934 -64.6755 -36.6315 60.1633 -11.8444 -62.2494 -17.1251 5.82099 TIMING: 44709000 CPU: 58274.6, 0.00977607/step Wall: 58274.6, 0.00977607/step, 14.3681 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44709000 1936.1288 10488.3101 6933.6728 91.3817 -81509.9281 611.8838 0.0000 0.0000 24309.5292 -37139.0216 308.9287 -61448.5509 -36960.5524 309.4639 127.3369 144.1486 350367.8030 13.5961 13.6029 PRESSURE: 44709500 418.383 -188.986 -58.0351 -188.986 79.3846 263.257 -58.0351 263.257 -193.338 GPRESSURE: 44709500 453.786 -222.695 37.8242 -240.273 53.5576 123.859 -18.5218 229.226 -184.924 PRESSAVG: 44709500 -19.3615 -27.1521 -40.4368 -27.1521 26.7554 -0.779933 -40.4368 -0.779934 -19.9226 GPRESSAVG: 44709500 -20.9397 -24.9422 -40.2099 -27.5036 26.9989 -1.53344 -40.3489 -1.18043 -20.0693 TIMING: 44709500 CPU: 58279.4, 0.00967955/step Wall: 58279.4, 0.00967955/step, 14.2249 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44709500 1957.4098 10414.4491 6914.2272 95.0356 -81566.8460 761.9059 0.0000 0.0000 24608.5938 -36815.2246 312.7292 -61423.8184 -36635.8516 311.2201 101.4764 107.4733 350664.2986 -4.1762 -4.6700 LDB: ============= START OF LOAD BALANCING ============== 58283.6 LDB: ============== END OF LOAD BALANCING =============== 58283.6 LDB: =============== DONE WITH MIGRATION ================ 58283.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58284 LDB: Largest compute 2829 load 0.041425 is 12.6% of average load 0.329078 LDB: Average compute 0.012479 is 3.8% of average load 0.329078 LDB: TIME 58284 LOAD: AVG 0.329078 MAX 0.357452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58284 LOAD: AVG 0.329078 MAX 0.357452 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58284 LOAD: AVG 0.329078 MAX 0.347755 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58284 LDB: =============== DONE WITH MIGRATION ================ 58284 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 -84.3512 -177.622 -157.632 -177.622 -76.153 -156.266 -157.632 -156.266 -24.7384 GPRESSURE: 44710000 -36.5403 -127.644 -134.369 -210.329 116.344 -10.3003 -183.251 29.7713 -176.372 PRESSAVG: 44710000 -1.82604 7.78031 17.1145 7.78031 -12.6721 18.2058 17.1145 18.2058 3.91618 GPRESSAVG: 44710000 -0.700923 6.38357 16.6302 8.1868 -13.2691 20.2015 16.5438 20.0074 2.88549 TIMING: 44710000 CPU: 58284.5, 0.0101516/step Wall: 58284.5, 0.0101516/step, 14.9172 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44710000 1929.8412 10428.2711 6877.5053 97.4222 -81400.5182 648.2241 0.0000 0.0000 24304.8097 -37114.4446 308.8687 -61419.2543 -36940.8841 310.5697 -61.7475 -32.1897 351231.2441 -3.5273 -3.6948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44710000 PRESSURE: 44710500 -219.028 -362.035 -12.4395 -362.035 -584.264 -162.181 -12.4395 -162.181 -164.41 GPRESSURE: 44710500 -254.094 -301.47 62.4285 -316.149 -485.386 -103.344 86.2223 -77.0962 -151.702 PRESSAVG: 44710500 -33.0872 7.05394 25.3911 7.05394 -29.7163 62.28 25.3911 62.28 31.9333 GPRESSAVG: 44710500 -32.5516 5.61684 26.2509 5.33092 -29.8997 61.7005 25.3792 61.4949 32.0507 TIMING: 44710500 CPU: 58289.4, 0.00969072/step Wall: 58289.4, 0.00969072/step, 14.2386 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44710500 1944.6740 10522.5941 6872.5512 85.8307 -81404.9333 581.8837 0.0000 0.0000 24216.5583 -37180.8414 307.7472 -61397.3997 -37013.1746 309.0430 -322.5674 -297.0605 351467.0174 -10.2901 -10.1335 PRESSURE: 44711000 68.6865 106.63 -128.219 106.63 -313.446 23.9511 -128.219 23.9511 300.732 GPRESSURE: 44711000 223.49 66.3146 54.6165 182.382 -261.946 -22.8747 -119.291 -91.3343 138.481 PRESSAVG: 44711000 -42.2084 -18.2392 14.4486 -18.2392 14.2846 -24.7992 14.4486 -24.7992 -4.13766 GPRESSAVG: 44711000 -42.4065 -17.9822 13.1991 -18.1493 14.723 -26.6217 16.9672 -24.2933 -2.72704 TIMING: 44711000 CPU: 58294.2, 0.00964725/step Wall: 58294.2, 0.00964725/step, 14.1734 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44711000 1953.1931 10420.3078 6880.0978 99.2677 -81414.1755 534.4419 0.0000 0.0000 24224.3986 -37302.4686 307.8468 -61526.8672 -37131.1946 308.7460 18.6574 33.3415 351002.4219 -10.6871 -10.1368 LDB: ============= START OF LOAD BALANCING ============== 58299.3 LDB: ============== END OF LOAD BALANCING =============== 58299.3 LDB: =============== DONE WITH MIGRATION ================ 58299.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58299.7 LDB: Largest compute 91 load 0.042152 is 12.7% of average load 0.330886 LDB: Average compute 0.012518 is 3.8% of average load 0.330886 LDB: TIME 58299.7 LOAD: AVG 0.330886 MAX 0.355343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58299.7 LOAD: AVG 0.330886 MAX 0.355343 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58299.7 LOAD: AVG 0.330886 MAX 0.350169 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58299.7 LDB: =============== DONE WITH MIGRATION ================ 58299.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44711500 -378.891 -276.797 147.303 -276.797 -350.799 24.1052 147.303 24.1052 11.6044 GPRESSURE: 44711500 -259.729 -330.287 236.849 -297.746 -142.843 -126.189 201.476 139.891 -256.391 PRESSAVG: 44711500 -3.06499 -43.4459 21.4313 -43.4459 -2.25805 -24.626 21.4313 -24.626 -18.6136 GPRESSAVG: 44711500 -1.72873 -41.6817 21.7102 -41.7532 -2.5093 -25.1782 20.8203 -25.0648 -18.7415 TIMING: 44711500 CPU: 58299, 0.00974719/step Wall: 58299, 0.00974719/step, 14.3189 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44711500 1857.9321 10246.6396 6915.0637 81.3179 -81179.7072 375.5876 0.0000 0.0000 24495.9877 -37207.1787 311.2982 -61703.1664 -37016.7414 309.0526 -239.3618 -219.6544 350112.0653 -7.9789 -7.6598 PRESSURE: 44712000 -500.428 128.127 116.521 128.127 -237.154 168.885 116.521 168.885 -460.078 GPRESSURE: 44712000 -567.05 181.295 115.465 63.51 -123.551 159.681 -164.68 210.387 -509.418 PRESSAVG: 44712000 -31.6936 -6.02262 -9.58754 -6.02262 -3.59017 -12.1491 -9.58754 -12.1491 10.0119 GPRESSAVG: 44712000 -33.5471 -6.63225 -8.31305 -5.34023 -4.70217 -13.228 -9.75106 -13.1162 10.7425 TIMING: 44712000 CPU: 58303.9, 0.00969087/step Wall: 58303.9, 0.00969087/step, 14.2348 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44712000 1901.2883 10562.5528 6898.5344 102.6562 -81610.5331 746.2778 0.0000 0.0000 24463.2756 -36935.9479 310.8825 -61399.2235 -36759.2515 310.4370 -399.2200 -400.0061 351074.6312 -8.4240 -9.1689 PRESSURE: 44712500 5.11264 -213.238 157.319 -213.238 184.721 -93.6216 157.319 -93.6216 -603.72 GPRESSURE: 44712500 -118.928 -100.98 184.725 -241.65 153.054 64.9544 254.092 -269.448 -409.105 PRESSAVG: 44712500 -25.3264 -27.7566 14.571 -27.7566 70.3295 42.2817 14.571 42.2817 -0.782751 GPRESSAVG: 44712500 -24.0532 -27.8155 16.5 -28.8328 68.3574 43.3631 16.0362 44.1128 -2.21449 TIMING: 44712500 CPU: 58308.7, 0.00967378/step Wall: 58308.7, 0.00967377/step, 14.2084 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44712500 1956.6120 10493.2917 6924.2223 85.7485 -81199.1926 567.8307 0.0000 0.0000 24413.5896 -36757.8979 310.2511 -61171.4874 -36577.3118 311.8624 -137.9622 -124.9930 351706.8524 14.7401 14.0299 LDB: ============= START OF LOAD BALANCING ============== 58314.8 LDB: ============== END OF LOAD BALANCING =============== 58314.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58314.8 LDB: ============= START OF LOAD BALANCING ============== 58315.2 LDB: Largest compute 98 load 0.041971 is 12.6% of average load 0.332037 LDB: Average compute 0.012461 is 3.8% of average load 0.332037 LDB: TIME 58315.2 LOAD: AVG 0.332037 MAX 0.367297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58315.2 LOAD: AVG 0.332037 MAX 0.367297 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58315.2 LOAD: AVG 0.332037 MAX 0.351413 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58315.2 LDB: =============== DONE WITH MIGRATION ================ 58315.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44713000 -281.984 -434.277 158.108 -434.277 -29.944 475.18 158.108 475.18 -390.758 GPRESSURE: 44713000 -245.739 -210.092 34.8093 -475.427 43.9224 496.27 136.135 493.835 -447.966 PRESSAVG: 44713000 -95.3148 -48.5201 67.3258 -48.5201 73.301 35.6261 67.3258 35.6261 6.40456 GPRESSAVG: 44713000 -94.8394 -48.2173 66.8102 -47.2456 73.2636 34.5347 67.8861 35.0284 6.73007 TIMING: 44713000 CPU: 58313.6, 0.00972292/step Wall: 58313.6, 0.00972292/step, 14.2792 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44713000 1945.4754 10485.0903 6898.4207 84.8218 -81204.7039 455.8553 0.0000 0.0000 24375.0719 -36959.9685 309.7616 -61335.0404 -36776.3504 311.1922 -234.2286 -216.5943 350134.1379 -5.2031 -4.9486 PRESSURE: 44713500 210.273 -126.016 84.5181 -126.016 -120.511 -292.255 84.5181 -292.255 -106.016 GPRESSURE: 44713500 160.85 213.203 102.836 -333.566 25.4785 -154.253 117.204 -140.153 -140.243 PRESSAVG: 44713500 42.2772 -37.6963 32.4686 -37.6963 -79.6353 -35.7757 32.4686 -35.7757 -8.1574 GPRESSAVG: 44713500 42.8229 -38.9381 30.8207 -39.3634 -79.3351 -34.7375 31.2734 -35.0454 -7.41704 TIMING: 44713500 CPU: 58318.4, 0.0096661/step Wall: 58318.4, 0.00966609/step, 14.1944 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44713500 1897.3928 10449.9256 6904.9897 88.7206 -81833.4923 756.7831 0.0000 0.0000 24351.6388 -37384.0417 309.4638 -61735.6805 -37207.4573 309.6801 -5.4180 15.3618 350604.2187 -15.1718 -14.6431 PRESSURE: 44714000 -241.034 50.8677 -119.528 50.8677 397.291 252.875 -119.528 252.875 112.996 GPRESSURE: 44714000 -79.4853 20.6292 -66.4446 38.1876 249.102 412.226 -54.6776 185.195 90.2686 PRESSAVG: 44714000 25.3203 -20.1099 105.435 -20.1099 6.20958 43.8523 105.435 43.8523 -9.86911 GPRESSAVG: 44714000 26.1335 -20.08 105.593 -20.4469 4.48052 43.3002 105.349 42.4118 -8.68561 TIMING: 44714000 CPU: 58323.3, 0.00968955/step Wall: 58323.3, 0.00968955/step, 14.2275 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44714000 1882.4878 10497.7809 6992.3886 106.9650 -81604.6897 693.3858 0.0000 0.0000 24324.5184 -37107.1632 309.1191 -61431.6816 -36925.9985 309.5927 89.7508 86.6284 351257.6408 7.2203 7.3095 PRESSURE: 44714500 -31.9023 161.041 48.4917 161.041 -118.107 -150.856 48.4917 -150.856 120.753 GPRESSURE: 44714500 -102.026 70.9251 -42.3551 128.921 25.6002 -284.012 131.369 -152.843 142.204 PRESSAVG: 44714500 -50.2807 27.6463 -14.8541 27.6463 28.4562 30.1724 -14.8541 30.1724 6.44102 GPRESSAVG: 44714500 -52.0613 28.6351 -15.8119 26.5389 29.128 29.0175 -14.892 30.5334 4.80612 TIMING: 44714500 CPU: 58328.1, 0.00974653/step Wall: 58328.1, 0.00974653/step, 14.3098 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44714500 1909.2239 10486.1311 6942.5306 84.0971 -81531.1990 573.6624 0.0000 0.0000 24482.9417 -37052.6121 311.1324 -61535.5539 -36876.1303 310.4331 -9.7523 21.9263 349813.0419 -5.1278 -6.0424 LDB: ============= START OF LOAD BALANCING ============== 58330.3 LDB: ============== END OF LOAD BALANCING =============== 58330.3 LDB: =============== DONE WITH MIGRATION ================ 58330.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58330.7 LDB: Largest compute 2796 load 0.040372 is 12.2% of average load 0.331610 LDB: Average compute 0.012516 is 3.8% of average load 0.331610 LDB: TIME 58330.7 LOAD: AVG 0.33161 MAX 0.355073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58330.7 LOAD: AVG 0.33161 MAX 0.355073 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58330.7 LOAD: AVG 0.33161 MAX 0.351336 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58330.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58330.7 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 -167.647 -443.188 83.8603 -443.188 -229.338 82.3344 83.8603 82.3344 132.589 GPRESSURE: 44715000 -227.904 -373.338 56.7505 -373.415 -211.391 117.782 -40.6817 -59.4762 303.51 PRESSAVG: 44715000 -56.5055 -22.9736 14.0436 -22.9736 17.1649 28.8343 14.0436 28.8343 -2.14168 GPRESSAVG: 44715000 -55.2646 -22.5025 13.3444 -22.4072 15.6619 31.0085 15.109 25.2807 -2.01391 TIMING: 44715000 CPU: 58333, 0.00975058/step Wall: 58333, 0.00975058/step, 14.3144 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44715000 1883.8871 10567.3751 6937.2241 107.0604 -81755.5675 706.6385 0.0000 0.0000 24395.4199 -37157.9624 310.0202 -61553.3823 -36978.5393 310.8747 -88.1319 -45.2616 349028.2847 -13.8275 -13.8722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44715000 PRESSURE: 44715500 -344.444 135.012 319.614 135.012 -407.22 2.49269 319.614 2.49269 -413.233 GPRESSURE: 44715500 -264.357 151.825 374.077 130.886 -327.507 -4.03356 297.407 -15.7797 -509.174 PRESSAVG: 44715500 -78.3992 -39.3418 23.5856 -39.3418 21.8745 -15.2704 23.5856 -15.2704 -2.83994 GPRESSAVG: 44715500 -79.451 -36.7733 23.3961 -39.5402 20.4737 -16.8771 23.7033 -15.0986 -2.61166 TIMING: 44715500 CPU: 58337.9, 0.00968665/step Wall: 58337.9, 0.00968665/step, 14.2192 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44715500 1926.2890 10419.5860 6922.2671 81.3660 -81186.4685 386.8763 0.0000 0.0000 24319.3300 -37130.7542 309.0532 -61450.0842 -36958.0818 309.7778 -388.2989 -367.0127 351375.4265 -19.7882 -20.5297 PRESSURE: 44716000 -28.6695 -76.8109 -45.8537 -76.8109 -21.6685 -171.363 -45.8537 -171.363 -767.707 GPRESSURE: 44716000 120.203 -64.5158 -96.95 -154.038 -88.5201 -55.4372 -136.376 -141.158 -766.45 PRESSAVG: 44716000 -11.4791 23.0029 -8.36625 23.0029 -12.9136 44.9566 -8.36625 44.9566 -47.4353 GPRESSAVG: 44716000 -10.7479 21.2252 -9.58999 25.139 -13.2137 46.6522 -8.01967 43.9308 -47.8044 TIMING: 44716000 CPU: 58342.7, 0.00967152/step Wall: 58342.7, 0.00967152/step, 14.1956 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44716000 1919.7076 10497.4633 6959.4469 95.5606 -81847.4826 746.4389 0.0000 0.0000 24293.7048 -37335.1604 308.7276 -61628.8652 -37168.8963 309.3363 -272.6818 -244.9223 349874.9165 -23.9426 -23.9220 LDB: ============= START OF LOAD BALANCING ============== 58345.9 LDB: ============== END OF LOAD BALANCING =============== 58345.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58345.9 LDB: ============= START OF LOAD BALANCING ============== 58346.2 LDB: Largest compute 2516 load 0.040284 is 12.2% of average load 0.329634 LDB: Average compute 0.012449 is 3.8% of average load 0.329634 LDB: TIME 58346.2 LOAD: AVG 0.329634 MAX 0.356945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58346.2 LOAD: AVG 0.329634 MAX 0.356945 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58346.2 LOAD: AVG 0.329634 MAX 0.348656 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58346.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58346.3 PRESSURE: 44716500 913.369 -391.96 -203.532 -391.96 16.6454 190.456 -203.532 190.456 429.797 GPRESSURE: 44716500 1077.17 -133.62 -195.748 -336.235 -43.1605 176.266 -13.7962 74.5435 408.852 PRESSAVG: 44716500 15.6733 -64.4177 1.70882 -64.4177 -46.0534 -11.7398 1.70882 -11.7398 -4.46934 GPRESSAVG: 44716500 14.4777 -61.9514 0.614376 -64.5506 -45.7836 -10.5628 1.08089 -11.4086 -6.52828 TIMING: 44716500 CPU: 58347.5, 0.00968127/step Wall: 58347.5, 0.00968127/step, 14.2086 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44716500 1917.1037 10440.7113 6936.0744 75.0389 -81864.5637 858.8838 0.0000 0.0000 24309.6590 -37327.0925 308.9303 -61636.7515 -37156.8045 308.8671 453.2706 480.9530 348920.0720 -11.6165 -12.6114 PRESSURE: 44717000 -240.984 -225.964 -147.917 -225.964 296.405 -335.165 -147.917 -335.165 138.114 GPRESSURE: 44717000 -159.83 -192.467 51.3653 34.4009 292.616 -180.372 -131.307 -359.56 112.017 PRESSAVG: 44717000 47.3352 7.85055 8.63456 7.85055 -10.8351 -31.0965 8.63456 -31.0965 45.7182 GPRESSAVG: 44717000 49.5406 6.04491 9.80719 9.329 -12.3985 -32.1726 9.32372 -28.5404 46.3678 TIMING: 44717000 CPU: 58352.4, 0.00973001/step Wall: 58352.4, 0.00973001/step, 14.2788 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44717000 1917.1175 10453.1549 6900.7926 92.7162 -81350.1251 411.8129 0.0000 0.0000 24340.7539 -37233.7770 309.3255 -61574.5309 -37060.2451 309.7175 64.5115 81.6011 348871.9108 27.4061 27.8367 PRESSURE: 44717500 642.579 -250.951 -85.0925 -250.951 173.591 -109.997 -85.0925 -109.997 133.814 GPRESSURE: 44717500 701.647 -119.432 35.9766 -201.41 134.064 -101.272 27.4212 -302.895 206.511 PRESSAVG: 44717500 -15.007 -37.9195 -5.78361 -37.9195 -23.2226 -22.5126 -5.78361 -22.5126 1.61451 GPRESSAVG: 44717500 -14.1161 -36.6511 -6.05827 -39.0291 -23.4214 -23.0148 -6.56945 -24.4936 1.17029 TIMING: 44717500 CPU: 58357.3, 0.00969819/step Wall: 58357.3, 0.00969819/step, 14.2307 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44717500 1888.9570 10394.1126 6932.2914 98.4138 -81601.4810 767.7847 0.0000 0.0000 24416.5967 -37103.3248 310.2893 -61519.9215 -36932.6350 309.3564 316.6612 347.4071 349714.5066 -12.2050 -12.1224 LDB: ============= START OF LOAD BALANCING ============== 58361.4 LDB: ============== END OF LOAD BALANCING =============== 58361.4 LDB: =============== DONE WITH MIGRATION ================ 58361.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58361.8 LDB: Largest compute 2514 load 0.043660 is 13.2% of average load 0.330885 LDB: Average compute 0.012501 is 3.8% of average load 0.330885 LDB: TIME 58361.8 LOAD: AVG 0.330885 MAX 0.361021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58361.8 LOAD: AVG 0.330885 MAX 0.361021 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58361.8 LOAD: AVG 0.330885 MAX 0.350122 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58361.8 LDB: =============== DONE WITH MIGRATION ================ 58361.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44718000 275.431 -216.582 377.125 -216.582 -200.83 100.394 377.125 100.394 454.22 GPRESSURE: 44718000 283.512 -151.734 157.102 -143.025 -167.01 82.4781 369.748 -31.172 432.058 PRESSAVG: 44718000 60.2679 13.1783 26.0567 13.1783 5.43903 30.7551 26.0567 30.7551 12.1159 GPRESSAVG: 44718000 59.3225 12.0739 23.6573 14.4905 6.87576 29.9888 24.7894 31.2201 12.0778 TIMING: 44718000 CPU: 58362.1, 0.00974481/step Wall: 58362.1, 0.00974481/step, 14.2978 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44718000 1893.6870 10491.0776 6904.2769 84.2243 -81646.7756 620.4532 0.0000 0.0000 24540.0347 -37113.0220 311.8580 -61653.0567 -36929.2715 310.1438 176.2735 182.8536 348588.1676 25.9410 26.0920 PRESSURE: 44718500 121.812 456.181 366.421 456.181 -56.1059 -97.6941 366.421 -97.6941 -272.744 GPRESSURE: 44718500 100.868 319.6 422.999 432.11 24.3835 -113.598 253.76 -34.2151 -310.636 PRESSAVG: 44718500 -40.5958 -6.34913 59.1505 -6.34913 -5.45567 16.6042 59.1505 16.6042 -7.68913 GPRESSAVG: 44718500 -41.0218 -4.39708 58.7008 -5.30314 -4.22145 16.9673 60.9292 15.758 -8.89369 TIMING: 44718500 CPU: 58367, 0.00981225/step Wall: 58367, 0.00981225/step, 14.3954 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44718500 1856.0768 10492.1019 6906.5162 92.5486 -81601.7781 786.2646 0.0000 0.0000 24371.6107 -37096.6592 309.7176 -61468.2699 -36923.2077 310.5504 -69.0125 -61.7950 350260.9456 -17.9135 -18.0457 PRESSURE: 44719000 164.681 -136.406 233.815 -136.406 370.91 222.576 233.815 222.576 45.4901 GPRESSURE: 44719000 138.041 -209.394 357.404 -24.0462 499.255 157.396 155.268 267.98 87.5459 PRESSAVG: 44719000 17.6417 17.6768 55.3869 17.6768 -17.3585 10.7794 55.3869 10.7794 24.5558 GPRESSAVG: 44719000 17.7798 18.3336 55.7123 17.07 -15.1474 10.3959 54.0759 13.6989 24.8226 TIMING: 44719000 CPU: 58371.9, 0.00981867/step Wall: 58371.9, 0.00981867/step, 14.4034 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44719000 1896.8256 10435.0154 6880.2258 87.0482 -81480.2223 660.3331 0.0000 0.0000 24463.3973 -37057.3770 310.8840 -61520.7743 -36876.7739 310.1325 193.6939 241.6137 349561.7067 8.2797 9.1517 LDB: ============= START OF LOAD BALANCING ============== 58377.1 LDB: ============== END OF LOAD BALANCING =============== 58377.1 LDB: =============== DONE WITH MIGRATION ================ 58377.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58377.5 LDB: Largest compute 98 load 0.042495 is 12.9% of average load 0.329402 LDB: Average compute 0.012484 is 3.8% of average load 0.329402 LDB: TIME 58377.5 LOAD: AVG 0.329402 MAX 0.360588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58377.5 LOAD: AVG 0.329402 MAX 0.360588 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58377.5 LOAD: AVG 0.329402 MAX 0.348274 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58377.5 LDB: =============== DONE WITH MIGRATION ================ 58377.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44719500 4.20305 144.383 102.989 144.383 142.686 -69.9927 102.989 -69.9927 508.892 GPRESSURE: 44719500 8.28975 172.804 204.975 84.0512 134.134 -52.4577 74.8609 24.5289 538.611 PRESSAVG: 44719500 -54.4243 13.7829 -23.1833 13.7829 -16.6448 -17.3434 -23.1833 -17.3434 34.1266 GPRESSAVG: 44719500 -55.8757 14.4355 -24.1683 12.3786 -16.8628 -18.3206 -23.9435 -18.9978 36.43 TIMING: 44719500 CPU: 58376.8, 0.00978906/step Wall: 58376.8, 0.00978906/step, 14.3587 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44719500 1895.7027 10391.4168 6875.1592 85.9801 -81643.5508 710.5409 0.0000 0.0000 24493.0626 -37191.6885 311.2610 -61684.7511 -37011.3594 310.0832 218.5936 227.0115 349534.4576 -12.3141 -12.1028 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 -187.376 4.05583 -10.7978 4.05583 -133.763 32.2986 -10.7978 32.2986 357.997 GPRESSURE: 44720000 -176.995 -0.66361 122.758 110.638 -109.322 -62.2847 95.4983 64.6966 451.496 PRESSAVG: 44720000 -68.3074 -21.4747 5.30242 -21.4747 61.6186 -16.0099 5.30242 -16.0099 4.96946 GPRESSAVG: 44720000 -68.1403 -20.8373 5.52115 -21.3692 62.1688 -15.3245 4.98544 -15.2394 5.40153 TIMING: 44720000 CPU: 58381.7, 0.00972474/step Wall: 58381.7, 0.00972474/step, 14.263 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44720000 1904.8846 10301.7637 6916.6883 99.1398 -81439.5229 568.0182 0.0000 0.0000 24417.4902 -37231.5382 310.3006 -61649.0283 -37061.2131 310.0640 12.2859 55.0595 349421.3394 -0.5731 -0.1900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44720000 PRESSURE: 44720500 266.452 124.925 254.592 124.925 -300.373 391.309 254.592 391.309 -358.125 GPRESSURE: 44720500 183.158 22.6163 152.252 207.667 -212.547 305.973 360.473 426.919 -253.179 PRESSAVG: 44720500 46.4795 37.0958 26.0809 37.0958 -48.3496 -5.83878 26.0809 -5.83878 18.9017 GPRESSAVG: 44720500 47.3394 35.1924 26.4219 39.1185 -47.3987 -6.59097 26.7199 -7.4106 17.3608 TIMING: 44720500 CPU: 58386.6, 0.00980626/step Wall: 58386.6, 0.00980626/step, 14.3812 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44720500 1864.8874 10425.2568 6904.9071 82.4812 -81433.9559 515.4702 0.0000 0.0000 24218.9068 -37422.0462 307.7770 -61640.9531 -37245.4249 309.1943 -130.6818 -94.1897 350288.9669 5.6772 5.7672 LDB: ============= START OF LOAD BALANCING ============== 58392.7 LDB: ============== END OF LOAD BALANCING =============== 58392.7 LDB: =============== DONE WITH MIGRATION ================ 58392.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58393.1 LDB: Largest compute 2796 load 0.041296 is 12.5% of average load 0.329074 LDB: Average compute 0.012467 is 3.8% of average load 0.329074 LDB: TIME 58393.1 LOAD: AVG 0.329074 MAX 0.355531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58393.1 LOAD: AVG 0.329074 MAX 0.355531 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58393.1 LOAD: AVG 0.329074 MAX 0.348499 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58393.1 LDB: =============== DONE WITH MIGRATION ================ 58393.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44721000 -287.368 83.0264 157.365 83.0264 77.6876 101.036 157.365 101.036 795.821 GPRESSURE: 44721000 -73.639 257.504 268.972 373.348 -7.64126 79.7108 -6.80603 71.6497 717.275 PRESSAVG: 44721000 36.5405 0.37933 28.0377 0.37933 -44.1017 -4.8237 28.0377 -4.8237 14.5413 GPRESSAVG: 44721000 36.2656 0.935902 27.8228 2.05912 -45.0542 -4.39603 27.6859 -4.30998 14.9885 TIMING: 44721000 CPU: 58391.5, 0.00973133/step Wall: 58391.5, 0.00973133/step, 14.2699 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44721000 1835.3671 10506.2096 6903.3500 81.3862 -81401.6574 611.2095 0.0000 0.0000 24330.2350 -37133.9000 309.1918 -61464.1350 -36964.2044 309.5969 195.3802 211.9983 349495.8963 2.3267 2.0666 PRESSURE: 44721500 -92.3903 22.7475 165.441 22.7475 219.965 237.295 165.441 237.295 -159.661 GPRESSURE: 44721500 20.5407 -80.7916 244.775 -0.198833 280.331 237.707 177.295 234.773 -170.394 PRESSAVG: 44721500 -19.8407 33.8953 -42.609 33.8953 -14.9732 5.30671 -42.609 5.30671 10.6063 GPRESSAVG: 44721500 -20.0703 32.2922 -45.0657 32.1919 -13.6443 5.78756 -42.7493 7.16269 9.81252 TIMING: 44721500 CPU: 58396.3, 0.00969161/step Wall: 58396.3, 0.00969161/step, 14.2103 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44721500 1908.6574 10451.2368 6956.1981 87.2313 -81633.4780 736.3093 0.0000 0.0000 24584.6286 -36909.2165 312.4247 -61493.8452 -36717.9564 310.1140 -10.6955 43.4925 349552.7515 -8.0692 -7.9674 PRESSURE: 44722000 -437.601 85.9359 56.3704 85.9359 322.086 190.127 56.3704 190.127 -626.715 GPRESSURE: 44722000 -296.426 185.636 5.74608 263.166 217.708 282.616 70.4818 137.947 -562.986 PRESSAVG: 44722000 -62.6882 3.4382 41.4142 3.4382 70.29 3.53954 41.4142 3.53954 -0.350743 GPRESSAVG: 44722000 -64.9213 4.0125 42.0383 3.7902 69.5213 4.8435 42.8968 0.12582 1.13892 TIMING: 44722000 CPU: 58401.2, 0.00968384/step Wall: 58401.2, 0.00968384/step, 14.1976 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44722000 1936.6790 10453.8149 6913.5804 89.1572 -81342.7444 496.8466 0.0000 0.0000 24392.5433 -37060.1230 309.9836 -61452.6663 -36875.8415 310.4705 -247.4100 -213.9013 350632.5472 2.4170 1.9129 PRESSURE: 44722500 -99.8242 -91.8507 -296.063 -91.8507 -154.927 -361.283 -296.063 -361.283 -539.506 GPRESSURE: 44722500 -120.444 -204.161 -278.11 -79.6888 -56.8114 -254.438 -176.846 -348.816 -584.563 PRESSAVG: 44722500 -38.1283 -36.9912 45.5595 -36.9912 55.1288 -26.0332 45.5595 -26.0332 3.46687 GPRESSAVG: 44722500 -37.0678 -35.1371 47.3864 -39.076 53.2261 -25.1264 47.3394 -24.3126 2.48264 TIMING: 44722500 CPU: 58406, 0.00970348/step Wall: 58406, 0.00970348/step, 14.225 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44722500 1934.4478 10397.8275 6964.0244 101.2013 -81245.0467 411.9475 0.0000 0.0000 24439.2132 -36996.3850 310.5767 -61435.5982 -36813.7203 311.1587 -264.7524 -253.9396 350746.1099 6.8224 6.2137 LDB: ============= START OF LOAD BALANCING ============== 58408.2 LDB: ============== END OF LOAD BALANCING =============== 58408.2 LDB: =============== DONE WITH MIGRATION ================ 58408.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58408.6 LDB: Largest compute 77 load 0.042887 is 13.0% of average load 0.329492 LDB: Average compute 0.012455 is 3.8% of average load 0.329492 LDB: TIME 58408.6 LOAD: AVG 0.329492 MAX 0.356884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58408.6 LOAD: AVG 0.329492 MAX 0.356884 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58408.6 LOAD: AVG 0.329492 MAX 0.34909 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58408.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58408.6 PRESSURE: 44723000 134.5 81.0056 113.167 81.0056 -211.671 126.924 113.167 126.924 -106.894 GPRESSURE: 44723000 291.996 181.479 110.341 46.7693 -125.813 177.745 192.375 78.0948 -228.908 PRESSAVG: 44723000 -13.6992 -12.7692 7.79159 -12.7692 42.1629 26.6371 7.79159 26.6371 -11.7093 GPRESSAVG: 44723000 -15.0172 -13.6339 6.40131 -12.2685 42.9758 27.3552 7.78685 25.7826 -13.0458 TIMING: 44723000 CPU: 58410.9, 0.00978138/step Wall: 58410.9, 0.00978138/step, 14.3379 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44723000 1892.5868 10502.8040 6934.4654 83.8834 -81488.5897 460.7187 0.0000 0.0000 24432.1445 -37181.9869 310.4869 -61614.1313 -37005.2221 310.2376 -61.3552 -20.9081 349712.4809 5.5848 4.9710 PRESSURE: 44723500 528.666 -33.415 -190.429 -33.415 15.1233 256.523 -190.429 256.523 451.807 GPRESSURE: 44723500 403.264 23.766 -230.284 -36.8599 72.3039 17.2635 -159.484 355.602 525.829 PRESSAVG: 44723500 33.3112 28.3375 54.649 28.3375 -22.4369 20.1083 54.649 20.1083 17.0889 GPRESSAVG: 44723500 33.1415 28.1848 56.2455 30.0475 -21.8617 19.789 54.7364 21.0048 16.2131 TIMING: 44723500 CPU: 58415.8, 0.00971687/step Wall: 58415.8, 0.00971687/step, 14.242 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44723500 1865.3056 10473.6279 6935.9434 84.1722 -81472.7277 640.4610 0.0000 0.0000 24388.5639 -37084.6537 309.9330 -61473.2176 -36910.4444 310.8452 331.8653 333.7988 349519.0437 9.3210 9.1643 PRESSURE: 44724000 -113.217 -119.467 27.5224 -119.467 -67.2598 -114.4 27.5224 -114.4 28.033 GPRESSURE: 44724000 -46.6559 -54.3532 -17.5643 -67.8625 -62.0394 -194.471 143.469 -301.8 55.1365 PRESSAVG: 44724000 29.1974 -6.25615 51.7806 -6.25615 10.8383 30.7337 51.7806 30.7337 -9.69989 GPRESSAVG: 44724000 29.7998 -7.40783 53.1718 -5.11025 12.3566 28.2139 52.0494 30.9596 -8.36359 TIMING: 44724000 CPU: 58420.6, 0.00971536/step Wall: 58420.6, 0.00971536/step, 14.2384 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44724000 1870.7970 10383.7770 6903.5163 95.6758 -81495.2356 658.3832 0.0000 0.0000 24418.3301 -37164.7562 310.3113 -61583.0863 -36983.6492 310.2514 -50.8145 -17.8529 350464.9093 10.1119 11.2643 LDB: ============= START OF LOAD BALANCING ============== 58423.8 LDB: ============== END OF LOAD BALANCING =============== 58423.8 LDB: =============== DONE WITH MIGRATION ================ 58423.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58424.2 LDB: Largest compute 2797 load 0.042509 is 12.8% of average load 0.331359 LDB: Average compute 0.012478 is 3.8% of average load 0.331359 LDB: TIME 58424.2 LOAD: AVG 0.331359 MAX 0.354871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58424.2 LOAD: AVG 0.331359 MAX 0.354871 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58424.2 LOAD: AVG 0.331359 MAX 0.350801 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58424.2 LDB: =============== DONE WITH MIGRATION ================ 58424.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44724500 584.083 129.308 -200.414 129.308 -11.9685 -30.8536 -200.414 -30.8536 465.516 GPRESSURE: 44724500 536.046 291.512 -197.613 98.0477 155.91 -41.2934 -212.253 -91.1321 438.723 PRESSAVG: 44724500 -18.5511 89.6496 41.9358 89.6496 37.1156 -32.9327 41.9358 -32.9327 17.6532 GPRESSAVG: 44724500 -21.4388 91.6231 40.9753 87.0858 39.8236 -35.0449 41.4937 -31.224 17.588 TIMING: 44724500 CPU: 58425.5, 0.00981858/step Wall: 58425.5, 0.00981858/step, 14.3883 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44724500 1869.8414 10434.6569 6937.2306 83.4817 -81317.2410 714.4135 0.0000 0.0000 24374.1974 -36903.4195 309.7505 -61277.6169 -36725.3126 310.8750 345.8768 376.8929 351005.3925 12.0726 11.9909 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 -79.1228 45.4389 424.271 45.4389 260.634 -450.024 424.271 -450.024 -191.728 GPRESSURE: 44725000 -53.2575 50.564 258.997 95.6642 267.601 -575.106 155.091 -230.757 -189.082 PRESSAVG: 44725000 -14.3961 52.4846 21.8729 52.4846 10.7397 5.31077 21.8729 5.31077 -28.2938 GPRESSAVG: 44725000 -14.5194 51.068 21.8035 54.2778 10.5107 7.13451 23.0594 3.85132 -28.1591 TIMING: 44725000 CPU: 58430.4, 0.00978226/step Wall: 58430.4, 0.00978226/step, 14.3337 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44725000 1898.0567 10506.1500 6890.9882 95.0496 -81494.2390 788.0983 0.0000 0.0000 24449.1427 -36866.7535 310.7029 -61315.8962 -36695.1081 312.0806 -3.4058 8.4207 352112.7408 -10.6501 -10.7226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44725000 PRESSURE: 44725500 -144.927 185.03 301.402 185.03 187.612 -162.756 301.402 -162.756 229.05 GPRESSURE: 44725500 -18.4152 127.124 216.285 290.99 240.283 -295.753 167.86 -203.077 113.058 PRESSAVG: 44725500 38.873 81.7805 23.8277 81.7805 1.05256 29.3044 23.8277 29.3044 -33.688 GPRESSAVG: 44725500 39.9969 81.1101 22.0414 81.1422 2.08934 28.0063 21.6205 30.5543 -35.136 TIMING: 44725500 CPU: 58435.3, 0.00976057/step Wall: 58435.3, 0.00976057/step, 14.3006 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44725500 1854.2368 10386.8541 6945.8181 103.8094 -81227.9379 581.6895 0.0000 0.0000 24401.5257 -36954.0042 310.0978 -61355.5299 -36774.3652 311.3049 90.5783 111.6418 352985.5268 2.0792 2.3168 LDB: ============= START OF LOAD BALANCING ============== 58439.4 LDB: ============== END OF LOAD BALANCING =============== 58439.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58439.4 LDB: ============= START OF LOAD BALANCING ============== 58439.8 LDB: Largest compute 2797 load 0.042069 is 12.9% of average load 0.326731 LDB: Average compute 0.012412 is 3.8% of average load 0.326731 LDB: TIME 58439.8 LOAD: AVG 0.326731 MAX 0.355056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58439.8 LOAD: AVG 0.326731 MAX 0.355056 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58439.8 LOAD: AVG 0.326731 MAX 0.3457 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58439.8 LDB: =============== DONE WITH MIGRATION ================ 58439.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44726000 -374.448 188.539 -18.2171 188.539 -694.187 58.9409 -18.2171 58.9409 -464.204 GPRESSURE: 44726000 -390.832 216.942 15.5846 -10.1571 -449.883 8.87995 -21.187 5.49294 -607.176 PRESSAVG: 44726000 29.9122 56.1972 -14.0176 56.1972 -11.0459 16.393 -14.0176 16.393 9.59874 GPRESSAVG: 44726000 29.2928 58.017 -14.2067 56.2471 -10.6713 17.9147 -14.4909 16.4984 9.05072 TIMING: 44726000 CPU: 58440.2, 0.00974623/step Wall: 58440.2, 0.00974623/step, 14.2782 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44726000 1932.1333 10571.3587 6946.6553 97.8693 -81789.9648 686.7379 0.0000 0.0000 24219.8358 -37335.3745 307.7888 -61555.2103 -37158.1261 309.7026 -510.9467 -482.6303 350317.1715 9.4884 9.2240 PRESSURE: 44726500 -681.983 131.859 335.621 131.859 -458.248 -226.929 335.621 -226.929 -548.12 GPRESSURE: 44726500 -795.15 90.054 312.722 192.994 -310.566 -46.2887 242.751 -293.506 -513.78 PRESSAVG: 44726500 40.9518 77.3963 20.7187 77.3963 -31.5101 28.0804 20.7187 28.0804 -2.7129 GPRESSAVG: 44726500 39.4102 76.8028 21.8282 77.3434 -31.5145 29.1845 21.66 28.5415 -1.57405 TIMING: 44726500 CPU: 58445, 0.00969977/step Wall: 58445, 0.00969977/step, 14.2088 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44726500 1907.6906 10325.1236 6901.6272 92.7341 -81839.5451 700.2795 0.0000 0.0000 24313.6986 -37598.3914 308.9816 -61912.0901 -37417.0229 309.2797 -562.7836 -539.8321 351142.7567 2.2429 2.1072 PRESSURE: 44727000 -310.493 -218.667 374.062 -218.667 -41.6229 -42.1479 374.062 -42.1479 -86.5885 GPRESSURE: 44727000 -187.451 -90.6703 337.891 -222.63 -60.7396 58.4688 231.431 -70.2692 -101.673 PRESSAVG: 44727000 -24.1956 51.1683 32.8159 51.1683 17.3192 11.3919 32.8159 11.3919 7.77533 GPRESSAVG: 44727000 -20.8355 50.7098 31.0041 51.255 18.3222 10.0791 32.6758 9.88791 6.24 TIMING: 44727000 CPU: 58449.8, 0.0096386/step Wall: 58449.8, 0.0096386/step, 14.1179 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44727000 1848.2351 10394.4808 6960.2818 92.9684 -81678.1903 535.3157 0.0000 0.0000 24174.4668 -37672.4418 307.2123 -61846.9085 -37502.0374 307.4668 -146.2349 -116.6213 350243.6377 0.2997 1.2422 LDB: ============= START OF LOAD BALANCING ============== 58454.9 LDB: ============== END OF LOAD BALANCING =============== 58454.9 LDB: =============== DONE WITH MIGRATION ================ 58454.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58455.3 LDB: Largest compute 2504 load 0.041281 is 12.5% of average load 0.330402 LDB: Average compute 0.012430 is 3.8% of average load 0.330402 LDB: TIME 58455.3 LOAD: AVG 0.330402 MAX 0.35821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58455.3 LOAD: AVG 0.330402 MAX 0.35821 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58455.3 LOAD: AVG 0.330402 MAX 0.34966 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58455.3 LDB: =============== DONE WITH MIGRATION ================ 58455.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44727500 347.449 126.395 42.6497 126.395 405.453 100.349 42.6497 100.349 388.398 GPRESSURE: 44727500 362.606 333.311 -6.22992 17.1244 367.84 118.482 141.73 -80.0328 481.293 PRESSAVG: 44727500 -17.0283 68.391 49.8365 68.391 2.60655 -25.7127 49.8365 -25.7127 0.774718 GPRESSAVG: 44727500 -15.7557 69.4165 50.1412 68.635 2.43106 -27.4268 51.8693 -23.5712 0.63908 TIMING: 44727500 CPU: 58454.7, 0.0097448/step Wall: 58454.7, 0.0097448/step, 14.2721 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44727500 1909.8418 10554.6957 6911.6189 88.6378 -81875.2263 875.9453 0.0000 0.0000 24471.0007 -37063.4860 310.9807 -61534.4868 -36895.0118 308.5535 380.4332 403.9130 349627.5168 -4.5490 -4.2285 PRESSURE: 44728000 45.2493 -96.4647 146.635 -96.4647 -332.131 -132.955 146.635 -132.955 -467.8 GPRESSURE: 44728000 147.252 -81.3641 161.058 -61.3783 -453.89 -66.0212 129.284 -123.049 -461.535 PRESSAVG: 44728000 -34.5184 48.1809 6.88917 48.1809 42.4279 40.833 6.88917 40.833 1.74962 GPRESSAVG: 44728000 -35.4583 46.2554 7.90109 47.5077 40.5678 43.371 6.31562 41.0027 1.01182 TIMING: 44728000 CPU: 58459.6, 0.00976428/step Wall: 58459.6, 0.00976428/step, 14.2992 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44728000 1939.0225 10438.6855 6848.4196 89.7824 -81462.6982 625.5225 0.0000 0.0000 24515.5174 -37005.7482 311.5464 -61521.2656 -36831.9567 310.7489 -251.5606 -256.0577 351338.3016 3.2197 2.0404 PRESSURE: 44728500 -20.2333 210.229 79.2847 210.229 -154.193 307.45 79.2847 307.45 44.7671 GPRESSURE: 44728500 -70.3426 66.4508 48.6538 335.053 -30.1468 308.45 126.981 181.458 4.70357 PRESSAVG: 44728500 68.9429 31.8829 32.4159 31.8829 -91.0498 24.8136 32.4159 24.8136 -7.38457 GPRESSAVG: 44728500 66.6182 31.5213 30.7058 31.8049 -89.5007 25.9178 31.6229 26.0521 -8.99642 TIMING: 44728500 CPU: 58464.4, 0.00968374/step Wall: 58464.4, 0.00968374/step, 14.18 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44728500 1921.1379 10441.5300 6967.5501 92.4154 -81887.1799 945.5402 0.0000 0.0000 24537.8917 -36981.1145 311.8307 -61519.0062 -36793.4068 310.6489 -43.2198 -31.9286 351488.9467 -9.8305 -10.6263 LDB: ============= START OF LOAD BALANCING ============== 58470.5 LDB: ============== END OF LOAD BALANCING =============== 58470.5 LDB: =============== DONE WITH MIGRATION ================ 58470.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58470.9 LDB: Largest compute 2796 load 0.040570 is 12.3% of average load 0.329216 LDB: Average compute 0.012438 is 3.8% of average load 0.329216 LDB: TIME 58470.9 LOAD: AVG 0.329216 MAX 0.34987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58470.9 LOAD: AVG 0.329216 MAX 0.34987 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58470.9 LOAD: AVG 0.329216 MAX 0.348563 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58470.9 LDB: =============== DONE WITH MIGRATION ================ 58470.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44729000 158.967 -401.204 73.4262 -401.204 -41.1859 -227.677 73.4262 -227.677 541.483 GPRESSURE: 44729000 268.059 -368.215 10.7456 -237.691 -121.639 -144.929 -136.009 -337.023 572.776 PRESSAVG: 44729000 -36.5356 6.85606 13.2767 6.85606 -5.72371 67.0259 13.2767 67.0259 -14.0668 GPRESSAVG: 44729000 -35.7842 7.68008 15.1822 5.09679 -6.95928 67.2042 10.8142 66.8427 -13.8435 TIMING: 44729000 CPU: 58469.3, 0.00971507/step Wall: 58469.3, 0.00971507/step, 14.2245 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44729000 1836.4665 10419.1119 6906.3658 88.6193 -81501.3138 742.7953 0.0000 0.0000 24367.0709 -37140.8840 309.6599 -61507.9549 -36966.0879 309.8086 219.7545 239.7322 350515.7145 -18.7754 -18.8623 PRESSURE: 44729500 467.201 27.7168 106.586 27.7168 220.744 343.193 106.586 343.193 374.473 GPRESSURE: 44729500 508.484 75.0321 112.38 51.1082 223.6 318.484 29.7021 283.189 453.792 PRESSAVG: 44729500 9.152 -17.0404 -18.5308 -17.0404 22.502 6.77941 -18.5308 6.77941 54.4128 GPRESSAVG: 44729500 8.50297 -17.0438 -18.9486 -18.4745 20.6084 5.26598 -16.3959 7.19868 55.0614 TIMING: 44729500 CPU: 58474.2, 0.00976631/step Wall: 58474.2, 0.00976631/step, 14.2981 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44729500 1881.6132 10469.1098 6945.9720 74.2391 -81733.1418 966.7286 0.0000 0.0000 24531.1145 -36864.3646 311.7446 -61395.4791 -36694.7323 310.3378 354.1395 395.2921 349810.1395 28.6889 28.0576 WRITING COORDINATES TO DCD FILE AT STEP 44730000 WRITING COORDINATES TO RESTART FILE AT STEP 44730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44730000 260.256 171.415 49.6051 171.415 -202.999 -165.735 49.6051 -165.735 594.536 GPRESSURE: 44730000 292.698 61.3795 98.8727 183.874 -224.749 -221.327 188.598 -165.239 659.332 PRESSAVG: 44730000 30.1566 -3.95796 4.34334 -3.95796 -42.5281 -11.2152 4.34334 -11.2152 11.5992 GPRESSAVG: 44730000 30.8339 -2.88116 3.71147 -4.61052 -42.215 -10.1955 4.73315 -11.142 11.5546 TIMING: 44730000 CPU: 58479, 0.00975561/step Wall: 58479, 0.00975561/step, 14.2811 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44730000 1922.9389 10453.1163 6954.4707 87.2632 -81177.7369 502.3679 0.0000 0.0000 24586.5375 -36671.0423 312.4489 -61257.5798 -36483.6959 311.3417 217.2642 242.4270 350950.5371 -0.2574 0.0578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44730000 WRITING VELOCITIES TO RESTART FILE AT STEP 44730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44730500 -287.71 26.3197 -8.00706 26.3197 -607.402 106.338 -8.00706 106.338 -100.571 GPRESSURE: 44730500 -292.531 -33.3827 53.1384 203.26 -550.575 95.2179 -79.1372 -70.205 -95.2723 PRESSAVG: 44730500 11.0654 74.6645 -4.927 74.6645 -45.2075 10.2209 -4.927 10.2209 8.39339 GPRESSAVG: 44730500 11.4055 76.3458 -3.58368 73.3168 -46.1683 11.8918 -6.2746 11.087 6.87201 TIMING: 44730500 CPU: 58483.9, 0.00979866/step Wall: 58483.9, 0.00979866/step, 14.3428 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44730500 1845.6231 10489.4132 6875.0705 104.2497 -81328.0180 483.8340 0.0000 0.0000 24619.0085 -36910.8190 312.8616 -61529.8275 -36730.6649 311.2058 -331.8945 -312.7925 350374.8946 -8.5829 -9.2969 LDB: ============= START OF LOAD BALANCING ============== 58486.1 LDB: ============== END OF LOAD BALANCING =============== 58486.1 LDB: =============== DONE WITH MIGRATION ================ 58486.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58486.5 LDB: Largest compute 2514 load 0.041168 is 12.5% of average load 0.328965 LDB: Average compute 0.012478 is 3.8% of average load 0.328965 LDB: TIME 58486.5 LOAD: AVG 0.328965 MAX 0.352974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58486.5 LOAD: AVG 0.328965 MAX 0.352974 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58486.5 LOAD: AVG 0.328965 MAX 0.348542 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58486.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58486.5 PRESSURE: 44731000 -87.0365 -305.264 94.9814 -305.264 -343.04 -71.8258 94.9814 -71.8258 37.1422 GPRESSURE: 44731000 -182.5 -227.609 146.606 -87.2513 -256.672 -105.087 27.1914 -84.8833 172.424 PRESSAVG: 44731000 -5.68939 9.76784 -6.95259 9.76784 21.3376 45.1622 -6.95259 45.1622 15.4904 GPRESSAVG: 44731000 -7.35505 8.98137 -7.37259 10.8129 22.0055 46.8036 -7.40505 45.2903 15.108 TIMING: 44731000 CPU: 58488.8, 0.0097226/step Wall: 58488.8, 0.0097226/step, 14.2301 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44731000 1900.8239 10443.4100 6911.1871 97.7525 -81278.1247 498.5339 0.0000 0.0000 24515.0973 -36911.3200 311.5410 -61426.4173 -36719.0311 310.3641 -130.9781 -88.9161 350929.9580 10.3795 9.9195 PRESSURE: 44731500 220.429 -224.631 59.1313 -224.631 513.38 -160.729 59.1313 -160.729 282.415 GPRESSURE: 44731500 293.099 -108.029 79.6285 -202.844 468.112 -3.27295 -35.2904 -429.639 260.819 PRESSAVG: 44731500 -0.748686 5.80977 8.4539 5.80977 -8.21636 47.3149 8.4539 47.3149 -3.27516 GPRESSAVG: 44731500 -1.12262 4.22912 11.4702 5.85827 -8.89793 45.7412 6.54488 48.2398 -2.37569 TIMING: 44731500 CPU: 58493.7, 0.00971742/step Wall: 58493.7, 0.00971742/step, 14.2212 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44731500 1877.4020 10476.4279 6886.0950 79.5338 -81515.1719 1010.2197 0.0000 0.0000 24471.5593 -36713.9341 310.9878 -61185.4934 -36532.8207 310.5334 338.7411 340.6767 349671.4242 -4.0801 -4.1321 PRESSURE: 44732000 -11.9499 298.599 -123.632 298.599 28.6375 168.06 -123.632 168.06 127.746 GPRESSURE: 44732000 71.4795 370.852 -84.1077 347.416 -40.6615 156.573 -180.528 73.5188 143.326 PRESSAVG: 44732000 30.885 19.9371 24.6456 19.9371 -24.779 15.5679 24.6456 15.5679 10.2103 GPRESSAVG: 44732000 31.6477 19.7499 23.7655 17.9272 -24.927 14.7276 24.2167 16.1388 9.95434 TIMING: 44732000 CPU: 58498.5, 0.009753/step Wall: 58498.5, 0.009753/step, 14.2719 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44732000 1872.8924 10395.0509 6931.7686 97.3615 -81246.8465 534.2690 0.0000 0.0000 24479.3014 -36936.2028 311.0861 -61415.5042 -36747.7909 311.2865 48.1445 58.0481 351152.8231 5.4388 5.5584 LDB: ============= START OF LOAD BALANCING ============== 58501.7 LDB: ============== END OF LOAD BALANCING =============== 58501.7 LDB: =============== DONE WITH MIGRATION ================ 58501.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58502.1 LDB: Largest compute 98 load 0.042970 is 13.1% of average load 0.329158 LDB: Average compute 0.012437 is 3.8% of average load 0.329158 LDB: TIME 58502.1 LOAD: AVG 0.329158 MAX 0.36041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58502.1 LOAD: AVG 0.329158 MAX 0.36041 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58502.1 LOAD: AVG 0.329158 MAX 0.348245 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58502.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58502.1 PRESSURE: 44732500 62.0853 413.37 325.676 413.37 359.999 -799.361 325.676 -799.361 372.596 GPRESSURE: 44732500 306.551 316.209 338.625 460.516 267.68 -925.08 283.523 -577.835 255.304 PRESSAVG: 44732500 -47.0397 38.2162 24.5601 38.2162 23.406 6.07338 24.5601 6.07338 -30.768 GPRESSAVG: 44732500 -46.8091 39.5607 23.4647 40.1635 23.8966 5.49403 24.5416 6.73586 -32.117 TIMING: 44732500 CPU: 58503.4, 0.00971623/step Wall: 58503.4, 0.00971623/step, 14.2167 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44732500 1884.8223 10490.7864 6912.0997 95.5724 -81594.6458 738.0163 0.0000 0.0000 24556.6448 -36916.7039 312.0690 -61473.3487 -36738.3707 310.5940 264.8937 276.5115 350733.1808 -18.1339 -18.3432 PRESSURE: 44733000 -89.0927 -2.37052 332.196 -2.37052 -57.4461 -74.4024 332.196 -74.4024 616.847 GPRESSURE: 44733000 49.8083 65.5001 285.405 -10.9914 -75.4718 -93.6324 306.289 21.8508 576.872 PRESSAVG: 44733000 -22.5944 7.52388 18.7167 7.52388 34.8023 10.8987 18.7167 10.8987 -25.3551 GPRESSAVG: 44733000 -22.8811 6.37367 17.1276 7.86271 32.8441 12.2512 20.5276 10.3955 -24.6068 TIMING: 44733000 CPU: 58508.3, 0.00974405/step Wall: 58508.3, 0.00974405/step, 14.2561 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44733000 1880.9398 10378.1259 6929.0467 97.5967 -81659.4604 819.6139 0.0000 0.0000 24504.8194 -37049.3182 311.4104 -61554.1375 -36872.8997 310.5883 156.7694 183.7362 349802.5796 -4.3824 -4.8812 PRESSURE: 44733500 -352.506 264.949 -318.633 264.949 31.7999 177.767 -318.633 177.767 -863.41 GPRESSURE: 44733500 -494.165 226.225 -289.003 338.895 153.671 -4.73369 -434.846 207.426 -832.35 PRESSAVG: 44733500 -7.44963 13.5397 -45.8019 13.5397 44.7953 30.674 -45.8019 30.674 -23.7388 GPRESSAVG: 44733500 -8.30786 14.6917 -45.5552 13.4719 46.5602 31.8585 -46.2274 31.6028 -24.9992 TIMING: 44733500 CPU: 58513.1, 0.00969948/step Wall: 58513.1, 0.00969948/step, 14.1895 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44733500 1927.5688 10430.4904 6950.6275 99.1887 -81423.9625 581.6264 0.0000 0.0000 24304.5850 -37129.8756 308.8658 -61434.4607 -36949.9564 310.1738 -394.7052 -390.9478 349537.2589 4.5356 4.4177 LDB: ============= START OF LOAD BALANCING ============== 58517.3 LDB: ============== END OF LOAD BALANCING =============== 58517.3 LDB: =============== DONE WITH MIGRATION ================ 58517.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58517.6 LDB: Largest compute 77 load 0.042188 is 12.8% of average load 0.330868 LDB: Average compute 0.012465 is 3.8% of average load 0.330868 LDB: TIME 58517.6 LOAD: AVG 0.330868 MAX 0.360586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58517.7 LOAD: AVG 0.330868 MAX 0.360586 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58517.7 LOAD: AVG 0.330868 MAX 0.35042 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58517.7 LDB: =============== DONE WITH MIGRATION ================ 58517.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44734000 -45.2632 -79.6952 102.263 -79.6952 -130.695 137.274 102.263 137.274 -392.68 GPRESSURE: 44734000 -21.1634 32.1301 67.9408 -97.5446 -95.5183 265.058 -30.6536 91.153 -397.584 PRESSAVG: 44734000 -90.2169 43.2186 -39.7061 43.2186 10.1152 -1.17438 -39.7061 -1.17438 6.86366 GPRESSAVG: 44734000 -88.5257 43.5966 -39.367 42.5939 10.2656 -1.60465 -39.0719 -2.52336 9.91812 TIMING: 44734000 CPU: 58518, 0.00970964/step Wall: 58518, 0.00970964/step, 14.203 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44734000 1874.4495 10427.3537 6991.4702 87.5778 -81491.8439 648.6409 0.0000 0.0000 24439.9168 -37022.4352 310.5856 -61462.3520 -36842.5272 310.2403 -189.5460 -171.4219 349584.2588 -24.4127 -22.7807 PRESSURE: 44734500 -104.646 -245.33 319.835 -245.33 370.009 -205.235 319.835 -205.235 -190.903 GPRESSURE: 44734500 -29.6639 -190.859 228.731 -289.567 341.246 -121.64 335.388 -155.292 -146.084 PRESSAVG: 44734500 -42.7734 -11.9977 -32.953 -11.9977 28.3023 -47.95 -32.953 -47.95 11.6795 GPRESSAVG: 44734500 -41.0527 -12.2549 -33.9593 -10.7054 27.6563 -46.2547 -31.7654 -47.5756 13.6704 TIMING: 44734500 CPU: 58522.8, 0.00961143/step Wall: 58522.8, 0.00961143/step, 14.058 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44734500 1858.6652 10457.9675 6953.6570 93.5055 -81549.1185 806.6442 0.0000 0.0000 24674.3256 -36704.3533 313.5645 -61378.6789 -36517.9315 311.4382 24.8199 55.1659 350785.2227 -0.9305 0.0913 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 -199.095 -64.0201 -86.3021 -64.0201 -415.298 -103.248 -86.3021 -103.248 -528.508 GPRESSURE: 44735000 -216.159 -80.5613 61.1873 -41.3342 -388.069 -111.505 5.9207 -31.2517 -514.141 PRESSAVG: 44735000 7.56359 -41.6698 -35.8964 -41.6698 -16.6495 -32.3912 -35.8964 -32.3912 -20.5688 GPRESSAVG: 44735000 7.44308 -42.2557 -33.9638 -39.7007 -16.6522 -33.5761 -35.6833 -31.2468 -20.6521 TIMING: 44735000 CPU: 58527.6, 0.00961547/step Wall: 58527.6, 0.00961547/step, 14.0626 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44735000 1951.3945 10360.9246 6899.0751 96.2493 -81173.7408 521.1924 0.0000 0.0000 24534.9210 -36809.9838 311.7930 -61344.9048 -36626.4227 311.8174 -380.9668 -372.7898 351161.7032 -9.8849 -9.9537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44735000 LDB: ============= START OF LOAD BALANCING ============== 58532.7 LDB: ============== END OF LOAD BALANCING =============== 58532.7 LDB: =============== DONE WITH MIGRATION ================ 58532.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58533.1 LDB: Largest compute 98 load 0.041741 is 12.7% of average load 0.329880 LDB: Average compute 0.012478 is 3.8% of average load 0.329880 LDB: TIME 58533.1 LOAD: AVG 0.32988 MAX 0.357907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58533.1 LOAD: AVG 0.32988 MAX 0.357907 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58533.1 LOAD: AVG 0.32988 MAX 0.349074 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58533.1 LDB: =============== DONE WITH MIGRATION ================ 58533.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44735500 -110.925 1.38634 -166.483 1.38634 -30.4751 -168.31 -166.483 -168.31 555.781 GPRESSURE: 44735500 -64.2367 86.6264 -124.081 152.845 -8.3684 -172.808 -97.7588 -162.041 536.867 PRESSAVG: 44735500 -58.0606 2.66205 -35.8197 2.66205 78.112 42.3182 -35.8197 42.3182 -1.04061 GPRESSAVG: 44735500 -60.0237 1.64859 -36.3685 1.45239 77.5118 43.6534 -36.244 43.4023 -1.03998 TIMING: 44735500 CPU: 58532.4, 0.00971233/step Wall: 58532.4, 0.00971233/step, 14.2029 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44735500 1941.5824 10490.6061 6901.8862 90.7360 -81345.8937 709.9921 0.0000 0.0000 24426.5329 -36784.5578 310.4156 -61211.0907 -36623.4248 310.4488 138.1269 154.7540 351441.8824 6.3369 5.4827 PRESSURE: 44736000 -154.667 266.143 235.283 266.143 -595.847 93.4318 235.283 93.4318 -143.803 GPRESSURE: 44736000 -51.7673 288.956 180.69 343.309 -598.951 226.94 308.586 215.516 -121.966 PRESSAVG: 44736000 -65.5632 -6.57448 2.91379 -6.57448 59.6734 -4.56025 2.91379 -4.56025 -29.1185 GPRESSAVG: 44736000 -65.5128 -6.27665 1.59913 -5.74268 61.3591 -5.96048 2.04624 -3.88604 -31.2491 TIMING: 44736000 CPU: 58537.3, 0.00964686/step Wall: 58537.3, 0.00964686/step, 14.1059 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44736000 1914.1283 10439.5985 6920.4305 89.8836 -81401.0276 522.0006 0.0000 0.0000 24560.1563 -36954.8298 312.1137 -61514.9861 -36780.1815 311.0907 -298.1054 -257.5615 350726.4278 -11.6694 -11.8009 PRESSURE: 44736500 -39.7989 -19.9397 -447.432 -19.9397 -116.938 -136.005 -447.432 -136.005 -532.619 GPRESSURE: 44736500 -169.963 -79.769 -361.259 22.3636 -8.67947 -131.852 -344.618 -213.033 -378.652 PRESSAVG: 44736500 -13.3698 0.260051 -4.2159 0.260051 21.234 17.3353 -4.2159 17.3353 20.3513 GPRESSAVG: 44736500 -13.2293 0.321916 -4.87095 -1.16353 21.5081 17.0438 -3.33102 17.8504 20.4059 TIMING: 44736500 CPU: 58542.1, 0.00970178/step Wall: 58542.1, 0.00970178/step, 14.1848 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44736500 1913.0270 10428.2981 6893.7970 94.3088 -81166.2372 484.4841 0.0000 0.0000 24577.6702 -36774.6520 312.3362 -61352.3222 -36584.4000 311.2922 -229.7851 -185.7647 352262.7752 9.4052 9.5616 LDB: ============= START OF LOAD BALANCING ============== 58548.2 LDB: ============== END OF LOAD BALANCING =============== 58548.2 LDB: =============== DONE WITH MIGRATION ================ 58548.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58548.6 LDB: Largest compute 98 load 0.044527 is 13.5% of average load 0.330284 LDB: Average compute 0.012494 is 3.8% of average load 0.330284 LDB: TIME 58548.6 LOAD: AVG 0.330284 MAX 0.368013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58548.6 LOAD: AVG 0.330284 MAX 0.368013 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58548.6 LOAD: AVG 0.330284 MAX 0.349543 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58548.6 LDB: =============== DONE WITH MIGRATION ================ 58548.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44737000 -103.035 152.817 -189.258 152.817 481.79 290.326 -189.258 290.326 221.569 GPRESSURE: 44737000 109.924 -47.7042 -125.136 108.658 430.223 195.913 -185.74 164.362 117.156 PRESSAVG: 44737000 -15.4142 29.4728 1.07832 29.4728 -12.8517 -36.083 1.07832 -36.083 7.77686 GPRESSAVG: 44737000 -16.6168 30.7897 0.240661 28.8686 -12.7952 -35.6228 -0.144008 -36.3681 7.46029 TIMING: 44737000 CPU: 58547, 0.00973222/step Wall: 58547, 0.00973222/step, 14.228 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44737000 1854.6402 10348.2392 6941.0042 93.0150 -81408.4708 578.8456 0.0000 0.0000 24343.4382 -37249.2884 309.3596 -61592.7267 -37067.9192 310.1347 200.1080 219.1010 349938.0389 -6.8297 -7.3172 PRESSURE: 44737500 95.8984 -111.92 -114.914 -111.92 -358.45 -153.993 -114.914 -153.993 329.541 GPRESSURE: 44737500 196.595 -44.1091 -110.543 -39.9399 -274.616 -142.578 86.1719 -125.725 222.891 PRESSAVG: 44737500 1.16431 36.0401 -55.0727 36.0401 32.1166 -30.0708 -55.0727 -30.0708 39.1762 GPRESSAVG: 44737500 3.75707 34.497 -53.5072 36.017 31.1241 -29.7202 -55.022 -30.3108 37.734 TIMING: 44737500 CPU: 58551.8, 0.00971303/step Wall: 58551.8, 0.00971304/step, 14.1986 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44737500 1917.5274 10375.9116 6913.8056 102.7866 -81346.6343 518.9494 0.0000 0.0000 24369.4325 -37148.2212 309.6899 -61517.6537 -36976.0176 309.1580 22.3299 48.2902 350255.1237 24.1524 24.2051 PRESSURE: 44738000 263.216 -63.4654 -41.6313 -63.4654 500.697 181.471 -41.6313 181.471 676.13 GPRESSURE: 44738000 382.608 -27.8745 -167.965 -29.1876 520.43 223.645 -57.4315 222.389 606.899 PRESSAVG: 44738000 19.5888 11.8555 -36.8983 11.8555 -40.9091 -27.4208 -36.8983 -27.4208 -38.3782 GPRESSAVG: 44738000 19.0188 13.3086 -38.1751 12.5872 -40.8442 -26.3006 -36.1808 -28.5634 -38.2146 TIMING: 44738000 CPU: 58556.7, 0.00968751/step Wall: 58556.7, 0.00968751/step, 14.1599 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44738000 1892.4603 10510.1644 6890.8678 102.1992 -81581.4236 781.1600 0.0000 0.0000 24270.8748 -37133.6970 308.4374 -61404.5718 -36960.6639 310.2329 480.0144 503.3124 350207.7257 -19.8995 -20.0133 PRESSURE: 44738500 64.376 -69.1534 91.3307 -69.1534 -413.57 -112.57 91.3307 -112.57 -347.948 GPRESSURE: 44738500 10.0418 -65.4142 165.486 -73.4391 -524.187 -82.8744 211.297 -16.3451 -177.263 PRESSAVG: 44738500 -25.8053 23.2786 -33.5641 23.2786 46.9397 -22.2407 -33.5641 -22.2407 4.81331 GPRESSAVG: 44738500 -23.9227 23.3704 -33.8836 26.0373 46.2068 -23.4362 -33.9187 -20.5602 4.20695 TIMING: 44738500 CPU: 58561.5, 0.00969878/step Wall: 58561.5, 0.00969878/step, 14.175 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44738500 1872.8713 10457.0513 6905.3879 98.7731 -81466.0932 744.1268 0.0000 0.0000 24406.2145 -36981.6683 310.1574 -61387.8828 -36808.3639 310.4112 -232.3805 -230.4693 351977.7688 8.6493 8.8303 LDB: ============= START OF LOAD BALANCING ============== 58563.7 LDB: ============== END OF LOAD BALANCING =============== 58563.7 LDB: =============== DONE WITH MIGRATION ================ 58563.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58564.1 LDB: Largest compute 2795 load 0.044590 is 13.5% of average load 0.329094 LDB: Average compute 0.012429 is 3.8% of average load 0.329094 LDB: TIME 58564.1 LOAD: AVG 0.329094 MAX 0.356917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58564.1 LOAD: AVG 0.329094 MAX 0.356917 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58564.1 LOAD: AVG 0.329094 MAX 0.348525 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58564.1 LDB: =============== DONE WITH MIGRATION ================ 58564.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44739000 -317.231 363.137 -131.566 363.137 -578.847 212.41 -131.566 212.41 -594.732 GPRESSURE: 44739000 -286.116 243.63 -170.353 270.517 -516.618 296.614 -278.126 209.641 -634.663 PRESSAVG: 44739000 -22.5825 11.5436 -16.7113 11.5436 -31.2596 -4.51982 -16.7113 -4.51982 10.2119 GPRESSAVG: 44739000 -21.8178 10.1552 -18.0986 10.6637 -31.8442 -5.49496 -15.5934 -6.07728 9.42314 TIMING: 44739000 CPU: 58566.4, 0.00969777/step Wall: 58566.4, 0.00969777/step, 14.1722 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44739000 1947.9681 10509.0555 6918.6480 104.7257 -81540.7424 674.0241 0.0000 0.0000 24439.5300 -36946.7909 310.5807 -61386.3209 -36770.8381 309.8806 -496.9367 -479.1323 351795.2799 -14.5434 -14.7463 PRESSURE: 44739500 -289.631 167.689 -428.024 167.689 -514.955 -291.952 -428.024 -291.952 -287.091 GPRESSURE: 44739500 -243.282 121.547 -432.561 287.959 -507.046 -391.147 -73.4727 -54.4207 -262.208 PRESSAVG: 44739500 -38.4347 -22.1662 1.09925 -22.1662 -15.3345 -9.57124 1.09925 -9.57124 -21.6216 GPRESSAVG: 44739500 -39.1519 -22.2786 2.20083 -23.7224 -12.1506 -9.85244 1.76153 -10.0814 -23.3191 TIMING: 44739500 CPU: 58571.2, 0.00965662/step Wall: 58571.2, 0.00965662/step, 14.1107 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44739500 1945.2518 10509.5267 6892.2806 98.1768 -81282.4130 570.1011 0.0000 0.0000 24240.1868 -37026.8893 308.0474 -61267.0761 -36854.3143 309.7113 -363.8924 -337.5120 351591.3700 -25.1303 -24.8739 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 -421.694 -103.116 -42.9704 -103.116 257.521 28.8873 -42.9704 28.8873 70.3933 GPRESSURE: 44740000 -287.773 -197.183 -125.3 -25.536 163.463 -97.434 38.6313 48.8189 -27.2259 PRESSAVG: 44740000 19.2447 47.9589 3.01837 47.9589 -30.4127 0.851995 3.01837 0.851995 -1.38908 GPRESSAVG: 44740000 20.5603 47.7047 2.23291 48.3408 -31.9413 0.582801 1.92476 -0.110424 -1.94212 TIMING: 44740000 CPU: 58576.1, 0.0096989/step Wall: 58576.1, 0.0096989/step, 14.1712 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44740000 1945.4760 10390.5087 6935.0477 79.3018 -81648.1332 678.8949 0.0000 0.0000 24557.2229 -37061.6811 312.0764 -61618.9041 -36876.4830 310.6824 -31.2599 -50.5119 350067.0060 -4.1857 -4.4410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44740000 LDB: ============= START OF LOAD BALANCING ============== 58579.2 LDB: ============== END OF LOAD BALANCING =============== 58579.2 LDB: =============== DONE WITH MIGRATION ================ 58579.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58579.6 LDB: Largest compute 2615 load 0.042634 is 12.9% of average load 0.330036 LDB: Average compute 0.012446 is 3.8% of average load 0.330036 LDB: TIME 58579.6 LOAD: AVG 0.330036 MAX 0.356259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58579.6 LOAD: AVG 0.330036 MAX 0.356259 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58579.6 LOAD: AVG 0.330036 MAX 0.349261 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58579.6 LDB: =============== DONE WITH MIGRATION ================ 58579.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44740500 -595.352 192.485 -80.7366 192.485 -395.279 88.2255 -80.7366 88.2255 91.278 GPRESSURE: 44740500 -584.036 281.99 29.0713 159.813 -302.743 -74.5297 -80.5051 149.987 47.7489 PRESSAVG: 44740500 53.6625 23.1498 -21.0372 23.1498 -37.6062 -18.3889 -21.0372 -18.3889 1.56383 GPRESSAVG: 44740500 53.4922 24.2927 -20.0103 22.7886 -37.8987 -20.1742 -20.1341 -17.8779 1.57909 TIMING: 44740500 CPU: 58580.9, 0.00969426/step Wall: 58580.9, 0.00969426/step, 14.163 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44740500 1952.1385 10421.5726 6963.4651 83.6798 -81313.0808 513.1063 0.0000 0.0000 24468.7584 -36910.3600 310.9522 -61379.1184 -36731.1062 310.1721 -299.7845 -279.6767 350335.5643 5.8734 5.7242 PRESSURE: 44741000 309.755 134 -32.058 134 37.0961 76.8335 -32.058 76.8335 660.129 GPRESSURE: 44741000 369.63 13.6541 -19.7235 281.404 107.224 119.304 22.3331 25.0395 617.616 PRESSAVG: 44741000 28.3146 35.5025 -42.4056 35.5025 -12.2301 -33.7914 -42.4056 -33.7914 2.65023 GPRESSAVG: 44741000 29.2227 36.0185 -43.1389 35.3858 -12.5853 -33.173 -41.2834 -36.315 2.30865 TIMING: 44741000 CPU: 58585.7, 0.00964015/step Wall: 58585.7, 0.00964015/step, 14.0827 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44741000 1930.6796 10402.8418 6975.6845 91.5685 -81645.5074 883.3096 0.0000 0.0000 24746.1958 -36615.2276 314.4779 -61361.4234 -36426.7009 310.9700 335.6600 364.8235 349830.4047 6.2449 6.3153 PRESSURE: 44741500 28.1751 46.8643 485.388 46.8643 761.049 67.9452 485.388 67.9452 117.804 GPRESSURE: 44741500 -20.1762 -134.517 586.883 128.727 898.875 76.1473 398.267 172.349 116.158 PRESSAVG: 44741500 -67.6353 18.8005 -46.2196 18.8005 55.8891 -21.2019 -46.2196 -21.2019 -35.4913 GPRESSAVG: 44741500 -66.9407 17.8104 -44.9558 19.2628 58.3232 -20.9171 -45.6003 -20.8803 -35.0425 TIMING: 44741500 CPU: 58590.5, 0.00958397/step Wall: 58590.5, 0.00958397/step, 13.9993 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44741500 1957.0002 10400.2358 6941.2821 86.0539 -81288.7204 637.7555 0.0000 0.0000 24519.7052 -36746.6877 311.5996 -61266.3929 -36571.7981 312.6187 302.3428 331.6187 349748.9874 -15.7458 -14.5533 LDB: ============= START OF LOAD BALANCING ============== 58594.6 LDB: ============== END OF LOAD BALANCING =============== 58594.6 LDB: =============== DONE WITH MIGRATION ================ 58594.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58595 LDB: Largest compute 2514 load 0.042379 is 12.8% of average load 0.329865 LDB: Average compute 0.012504 is 3.8% of average load 0.329865 LDB: TIME 58595 LOAD: AVG 0.329865 MAX 0.355651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58595 LOAD: AVG 0.329865 MAX 0.355651 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58595 LOAD: AVG 0.329865 MAX 0.348875 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58595 LDB: =============== DONE WITH MIGRATION ================ 58595 Info: useSync: 1 useProxySync: 0 PRESSURE: 44742000 156.161 -93.5027 31.2269 -93.5027 237.703 -446.728 31.2269 -446.728 604.951 GPRESSURE: 44742000 252.061 -65.2075 -16.5743 -59.9695 341.986 -489.098 55.6196 -287.54 491.88 PRESSAVG: 44742000 28.2444 -17.0822 -11.1084 -17.0822 -18.5821 -34.8133 -11.1084 -34.8133 36.7807 GPRESSAVG: 44742000 29.2129 -17.7781 -10.2995 -15.1227 -16.9585 -36.5507 -9.15112 -32.2648 35.8693 TIMING: 44742000 CPU: 58595.4, 0.00968433/step Wall: 58595.4, 0.00968433/step, 14.1445 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44742000 1955.0499 10379.5121 6938.8224 81.9012 -81298.5592 495.0816 0.0000 0.0000 24278.2856 -37169.9065 308.5316 -61448.1921 -36997.9570 310.9857 332.9382 361.9757 349750.1571 15.4810 16.0412 PRESSURE: 44742500 -149.377 -356.966 51.4224 -356.966 -152.054 217.823 51.4224 217.823 -127.056 GPRESSURE: 44742500 -155.218 -385.82 163.185 -224.3 -118.24 249.25 -12.1267 243.469 -58.2429 PRESSAVG: 44742500 -20.1258 -9.46455 -10.2795 -9.46455 -24.4684 31.1215 -10.2795 31.1215 -14.2192 GPRESSAVG: 44742500 -20.5658 -11.1098 -12.652 -9.44776 -24.2445 32.043 -10.3275 31.5527 -14.402 TIMING: 44742500 CPU: 58600.2, 0.00971332/step Wall: 58600.2, 0.00971332/step, 14.1855 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44742500 1902.1372 10351.0640 6879.7717 92.5673 -81530.8231 571.5228 0.0000 0.0000 24677.1155 -37056.6447 313.6000 -61733.7602 -36874.2364 309.9375 -142.8287 -110.5670 349184.8531 -19.6044 -19.7375 PRESSURE: 44743000 -517.429 -92.3007 216.017 -92.3007 -186.74 -134.104 216.017 -134.104 -38.6995 GPRESSURE: 44743000 -441.845 -251.822 119.978 -31.323 -156.17 -193.169 212.909 -46.6809 -87.9868 PRESSAVG: 44743000 -37.0203 27.9183 10.8631 27.9183 100.648 0.809236 10.8631 0.809236 11.398 GPRESSAVG: 44743000 -35.9123 27.7564 11.2751 27.3741 100.8 1.57955 13.1576 3.46328 9.34923 TIMING: 44743000 CPU: 58605.1, 0.00965897/step Wall: 58605.1, 0.00965897/step, 14.1048 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44743000 2017.5303 10417.5728 6955.9382 90.1723 -81380.7378 708.3049 0.0000 0.0000 24383.3898 -36807.8295 309.8673 -61191.2193 -36642.9918 311.0530 -247.6229 -228.6673 350476.8971 25.0087 24.7455 LDB: ============= START OF LOAD BALANCING ============== 58610.2 LDB: ============== END OF LOAD BALANCING =============== 58610.2 LDB: =============== DONE WITH MIGRATION ================ 58610.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58610.6 LDB: Largest compute 2528 load 0.043093 is 13.1% of average load 0.329647 LDB: Average compute 0.012446 is 3.8% of average load 0.329647 LDB: TIME 58610.6 LOAD: AVG 0.329647 MAX 0.36051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58610.6 LOAD: AVG 0.329647 MAX 0.36051 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58610.6 LOAD: AVG 0.329647 MAX 0.348392 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58610.6 LDB: =============== DONE WITH MIGRATION ================ 58610.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44743500 568.184 -78.4617 -68.1523 -78.4617 438.843 142.57 -68.1523 142.57 -33.4818 GPRESSURE: 44743500 577.846 -206.129 145.421 -56.8374 458.607 13.5861 18.3196 100.526 -79.8463 PRESSAVG: 44743500 -28.3084 33.248 -50.62 33.248 -13.8361 54.6952 -50.62 54.6952 5.86699 GPRESSAVG: 44743500 -27.4109 32.9385 -50.7795 34.0937 -12.4633 55.681 -48.5747 53.6903 6.14522 TIMING: 44743500 CPU: 58609.9, 0.0097508/step Wall: 58609.9, 0.00975081/step, 14.2375 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44743500 1914.7400 10397.5798 6884.5295 89.0121 -81194.4514 628.1364 0.0000 0.0000 24433.0052 -36847.4484 310.4978 -61280.4536 -36675.1311 311.5529 324.5149 318.8688 349875.9912 -12.0925 -11.2430 PRESSURE: 44744000 32.9963 -131.296 247.262 -131.296 -588.39 -92.1561 247.262 -92.1561 -29.0638 GPRESSURE: 44744000 49.3762 -32.1629 205.049 -100.606 -581.14 -150.583 295.107 -73.8451 18.0618 PRESSAVG: 44744000 -2.93603 52.4694 -0.0665091 52.4694 38.3263 53.0821 -0.0665091 53.0821 2.7714 GPRESSAVG: 44744000 -4.16093 52.3696 -1.04543 50.5307 38.3116 52.6398 0.357135 51.8867 4.44876 TIMING: 44744000 CPU: 58614.8, 0.00970804/step Wall: 58614.8, 0.00970804/step, 14.1737 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44744000 1964.6256 10538.9830 6918.5700 98.1968 -80934.7451 286.4063 0.0000 0.0000 24354.7886 -36773.1748 309.5038 -61127.9633 -36598.8380 310.3842 -194.8191 -171.2338 351924.7126 12.7206 12.8665 PRESSURE: 44744500 -204.957 -88.5917 -116.12 -88.5917 184.29 223.836 -116.12 223.836 658.867 GPRESSURE: 44744500 -166.128 245.542 -14.2799 -151.268 241.518 153.894 -246.025 121.191 654.098 PRESSAVG: 44744500 -9.37522 -5.79358 -4.94993 -5.79358 28.0391 -40.1018 -4.94993 -40.1018 15.8396 GPRESSAVG: 44744500 -10.1823 -5.85356 -4.13022 -5.60373 29.3362 -40.6321 -4.70885 -38.6403 17.1099 TIMING: 44744500 CPU: 58619.6, 0.00957904/step Wall: 58619.6, 0.00957904/step, 13.9841 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44744500 1880.6522 10575.7582 6939.4088 80.4023 -81404.1890 596.6643 0.0000 0.0000 24365.5919 -36965.7113 309.6411 -61331.3032 -36790.1737 310.6862 212.7333 243.1628 350153.9087 11.5012 12.0879 LDB: ============= START OF LOAD BALANCING ============== 58625.6 LDB: ============== END OF LOAD BALANCING =============== 58625.6 LDB: =============== DONE WITH MIGRATION ================ 58625.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58626 LDB: Largest compute 2548 load 0.041263 is 12.5% of average load 0.331124 LDB: Average compute 0.012460 is 3.8% of average load 0.331124 LDB: TIME 58626 LOAD: AVG 0.331124 MAX 0.355834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58626 LOAD: AVG 0.331124 MAX 0.355834 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58626 LOAD: AVG 0.331124 MAX 0.350518 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58626 LDB: =============== DONE WITH MIGRATION ================ 58626 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 -140.198 89.9183 -459.024 89.9183 207.194 134.519 -459.024 134.519 45.8089 GPRESSURE: 44745000 -125.526 -10.3427 -312.795 32.3663 188.044 210.083 -547.874 55.1044 141.94 PRESSAVG: 44745000 35.6442 16.7143 -50.2538 16.7143 35.4809 17.2791 -50.2538 17.2791 -7.50937 GPRESSAVG: 44745000 37.3737 15.4746 -53.6728 16.8794 34.8636 17.7764 -50.2776 16.5391 -8.82668 TIMING: 44745000 CPU: 58624.4, 0.00968564/step Wall: 58624.4, 0.00968564/step, 14.1383 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44745000 1935.7593 10398.5554 6927.2313 92.9271 -81391.4570 766.0138 0.0000 0.0000 24507.2371 -36763.7330 311.4412 -61270.9700 -36583.8714 311.1308 37.6016 68.1526 351431.0533 21.2053 21.1369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44745000 PRESSURE: 44745500 -30.2975 -4.15082 265.327 -4.15082 200.669 149.176 265.327 149.176 -6.04003 GPRESSURE: 44745500 116.369 -15.4085 213.38 -62.1195 112.514 -2.14288 46.5318 283.997 -76.7883 PRESSAVG: 44745500 3.76471 -24.8019 -41.4239 -24.8019 40.1772 67.1182 -41.4239 67.1182 -20.755 GPRESSAVG: 44745500 4.01778 -25.3841 -43.4176 -24.489 39.8109 64.6666 -41.4832 68.0317 -18.7999 TIMING: 44745500 CPU: 58629.3, 0.00968786/step Wall: 58629.3, 0.00968786/step, 14.1402 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44745500 1913.6815 10484.6094 6932.8423 98.4220 -81461.1234 678.7958 0.0000 0.0000 24384.9182 -36967.8542 309.8867 -61352.7724 -36797.7857 311.1245 54.7772 50.6983 349857.8610 7.7289 8.3429 PRESSURE: 44746000 176.262 90.0785 -91.8411 90.0785 26.6727 19.804 -91.8411 19.804 471.633 GPRESSURE: 44746000 232.558 -5.53679 -43.0302 -127.238 48.066 -43.78 -137.823 29.9775 372.451 PRESSAVG: 44746000 44.3364 3.77603 -8.82789 3.77603 -25.7464 -3.49237 -8.82789 -3.49237 10.4684 GPRESSAVG: 44746000 47.1607 3.36754 -7.82739 1.55063 -24.4709 -2.52042 -6.78543 -4.53311 10.2596 TIMING: 44746000 CPU: 58634.1, 0.00972804/step Wall: 58634.1, 0.00972805/step, 14.1975 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44746000 1918.9732 10472.6144 6894.4481 100.8989 -81535.5606 589.4964 0.0000 0.0000 24378.3973 -37180.7323 309.8038 -61559.1296 -37000.9833 309.7849 224.8561 217.6917 350232.1795 9.6861 10.9831 PRESSURE: 44746500 117.094 72.7187 -174.342 72.7187 193.246 407.816 -174.342 407.816 164.615 GPRESSURE: 44746500 44.0798 -57.0175 -137.771 117.139 301.399 349.702 33.874 233.836 181.799 PRESSAVG: 44746500 54.9952 8.11892 -6.3245 8.11892 -21.3586 3.8745 -6.3245 3.8745 15.8962 GPRESSAVG: 44746500 52.8864 8.62711 -5.22942 8.44139 -21.9941 3.99902 -7.61259 6.7921 17.769 TIMING: 44746500 CPU: 58639, 0.00968447/step Wall: 58639, 0.00968447/step, 14.1326 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44746500 1865.6930 10467.3371 6867.4422 90.0036 -81640.7904 860.4339 0.0000 0.0000 24417.7316 -37072.1490 310.3037 -61489.8806 -36893.3026 309.6394 158.3180 175.7592 349704.5388 16.5109 16.2204 LDB: ============= START OF LOAD BALANCING ============== 58641.1 LDB: ============== END OF LOAD BALANCING =============== 58641.1 LDB: =============== DONE WITH MIGRATION ================ 58641.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58641.5 LDB: Largest compute 98 load 0.041250 is 12.4% of average load 0.332001 LDB: Average compute 0.012469 is 3.8% of average load 0.332001 LDB: TIME 58641.5 LOAD: AVG 0.332001 MAX 0.354268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58641.6 LOAD: AVG 0.332001 MAX 0.354268 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58641.6 LOAD: AVG 0.332001 MAX 0.351482 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58641.6 LDB: =============== DONE WITH MIGRATION ================ 58641.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44747000 333.172 -36.8417 -238.499 -36.8417 -274.372 20.487 -238.499 20.487 -5.64574 GPRESSURE: 44747000 304.012 -214.465 -340.178 -99.7764 -171.708 -35.192 -11.5458 -34.7839 -40.706 PRESSAVG: 44747000 1.53258 -9.65104 -24.8662 -9.65104 18.956 -33.8326 -24.8662 -33.8326 6.54891 GPRESSAVG: 44747000 2.7832 -12.3953 -26.1755 -10.0539 18.4515 -31.3377 -23.5611 -35.1277 8.63126 TIMING: 44747000 CPU: 58643.8, 0.00976242/step Wall: 58643.8, 0.00976242/step, 14.245 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44747000 1927.4856 10323.7226 6896.5479 83.7977 -81429.9269 747.5253 0.0000 0.0000 24349.6733 -37101.1747 309.4388 -61450.8479 -36921.7905 309.5302 17.7179 30.5329 350675.3963 9.0125 9.9553 PRESSURE: 44747500 68.7875 -64.0891 -37.2906 -64.0891 72.1423 67.3024 -37.2906 67.3024 -16.0573 GPRESSURE: 44747500 141.438 -6.03862 -9.07455 -188.292 -12.9034 25.4683 -98.2232 -26.9719 2.7204 PRESSAVG: 44747500 -47.8452 -8.85629 -41.5266 -8.85629 37.9358 -19.5522 -41.5266 -19.5522 -4.84433 GPRESSAVG: 44747500 -46.7946 -7.51626 -42.1504 -8.34645 36.9567 -20.4773 -42.2208 -16.7144 -3.75562 TIMING: 44747500 CPU: 58648.7, 0.00970365/step Wall: 58648.7, 0.00970365/step, 14.1579 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44747500 1898.3716 10411.8249 6896.8819 90.4883 -81546.0091 723.7174 0.0000 0.0000 24369.9128 -37154.8121 309.6960 -61524.7249 -36971.1411 310.1850 41.6242 43.7518 351344.9399 -4.9179 -4.5312 PRESSURE: 44748000 302.742 118.491 -233.034 118.491 -497.303 221.422 -233.034 221.422 -90.0468 GPRESSURE: 44748000 347.36 103.817 -204.232 161.919 -454.961 232.166 -230.941 156.378 -181.164 PRESSAVG: 44748000 11.7635 36.5524 65.7607 36.5524 -5.14761 -1.94412 65.7607 -1.94412 -6.60166 GPRESSAVG: 44748000 9.41463 37.2837 66.4855 35.5396 -5.43886 -0.775235 64.3381 -2.46784 -7.69423 TIMING: 44748000 CPU: 58653.5, 0.00965211/step Wall: 58653.5, 0.00965211/step, 14.0814 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44748000 1946.6828 10475.5169 6926.7619 97.9714 -81784.3729 778.5572 0.0000 0.0000 24578.9002 -36979.9826 312.3519 -61558.8828 -36804.3898 310.1563 -94.8694 -96.2548 348973.8996 0.0048 -1.2395 LDB: ============= START OF LOAD BALANCING ============== 58656.7 LDB: ============== END OF LOAD BALANCING =============== 58656.7 LDB: =============== DONE WITH MIGRATION ================ 58656.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58657.1 LDB: Largest compute 2514 load 0.042127 is 12.8% of average load 0.329743 LDB: Average compute 0.012476 is 3.8% of average load 0.329743 LDB: TIME 58657.1 LOAD: AVG 0.329743 MAX 0.353236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58657.1 LOAD: AVG 0.329743 MAX 0.353236 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58657.1 LOAD: AVG 0.329743 MAX 0.349336 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58657.1 LDB: =============== DONE WITH MIGRATION ================ 58657.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44748500 -210.416 236.078 331.623 236.078 -290.001 126.564 331.623 126.564 -348.958 GPRESSURE: 44748500 -278.346 230.931 379.061 135.501 -184.574 231.319 282.29 91.5802 -215.869 PRESSAVG: 44748500 21.9453 21.1172 11.8759 21.1172 -25.3599 -51.4777 11.8759 -51.4777 13.8647 GPRESSAVG: 44748500 21.9187 21.824 13.2438 19.7051 -25.0111 -49.1085 12.0889 -51.7334 12.839 TIMING: 44748500 CPU: 58658.4, 0.00972741/step Wall: 58658.4, 0.00972741/step, 14.1899 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44748500 1938.6272 10511.6972 6929.6396 84.2046 -81366.8340 692.2070 0.0000 0.0000 24513.6021 -36696.8562 311.5220 -61210.4584 -36529.4019 311.9018 -283.1249 -226.2631 350386.8484 3.4834 3.2489 PRESSURE: 44749000 -531.279 -596.766 -374.451 -596.766 -248.871 214.89 -374.451 214.89 -430.411 GPRESSURE: 44749000 -556.23 -371.93 -99.2677 -537.901 -178.371 289.14 -366.006 289.099 -446.005 PRESSAVG: 44749000 16.9387 9.36044 -24.9347 9.36044 -20.513 -21.6871 -24.9347 -21.6871 -14.4556 GPRESSAVG: 44749000 16.1271 11.4973 -24.81 10.3138 -22.5983 -22.9745 -26.3376 -19.9376 -13.8809 TIMING: 44749000 CPU: 58663.2, 0.00970677/step Wall: 58663.2, 0.00970677/step, 14.1584 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44749000 1912.4709 10482.3178 6998.1828 84.5780 -81191.1671 541.6125 0.0000 0.0000 24496.5668 -36675.4383 311.3056 -61172.0051 -36506.3716 311.6924 -403.5204 -393.5352 351646.7758 -6.0100 -6.7841 PRESSURE: 44749500 -49.1331 155.735 88.2757 155.735 130.854 209.057 88.2757 209.057 -19.238 GPRESSURE: 44749500 26.4714 190.574 66.9618 138.919 57.0923 57.211 161.83 184.835 15.927 PRESSAVG: 44749500 46.3977 39.4602 34.9788 39.4602 40.0768 -6.60327 34.9788 -6.60327 20.2836 GPRESSAVG: 44749500 47.178 41.276 35.1162 37.2335 40.3528 -5.74812 34.7285 -7.8607 20.0894 TIMING: 44749500 CPU: 58668.1, 0.00970397/step Wall: 58668.1, 0.00970397/step, 14.153 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44749500 1896.0673 10495.7260 6894.9927 81.2578 -81315.1731 591.5449 0.0000 0.0000 24494.6780 -36860.9064 311.2816 -61355.5844 -36683.8355 311.9258 20.8276 33.1636 351257.7029 35.5861 35.8734 LDB: ============= START OF LOAD BALANCING ============== 58672.2 LDB: ============== END OF LOAD BALANCING =============== 58672.2 LDB: =============== DONE WITH MIGRATION ================ 58672.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58672.6 LDB: Largest compute 2527 load 0.040697 is 12.3% of average load 0.329606 LDB: Average compute 0.012462 is 3.8% of average load 0.329606 LDB: TIME 58672.6 LOAD: AVG 0.329606 MAX 0.357993 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58672.6 LOAD: AVG 0.329606 MAX 0.357993 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58672.6 LOAD: AVG 0.329606 MAX 0.348798 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58672.6 LDB: =============== DONE WITH MIGRATION ================ 58672.6 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 293.481 135.668 -90.5502 135.668 223.587 -113.513 -90.5502 -113.513 365.848 GPRESSURE: 44750000 276.411 131.93 -66.9226 125.668 262.856 3.38502 -127.362 -38.1442 414.77 PRESSAVG: 44750000 1.96589 -28.3314 16.7691 -28.3314 -9.64658 19.5565 16.7691 19.5565 -9.97443 GPRESSAVG: 44750000 1.68198 -28.4047 14.2918 -27.1645 -9.46873 20.1353 17.9253 20.7666 -9.90552 TIMING: 44750000 CPU: 58673, 0.00977372/step Wall: 58673, 0.00977372/step, 14.2533 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44750000 1851.0499 10401.4444 6928.4279 93.8489 -81618.4471 690.3880 0.0000 0.0000 24427.5938 -37225.6942 310.4290 -61653.2880 -37036.5036 310.1572 294.3055 318.0124 350563.6501 -5.8850 -5.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44750000 PRESSURE: 44750500 263.219 201.751 -370.671 201.751 347.977 136.553 -370.671 136.553 376.047 GPRESSURE: 44750500 257.88 283.079 -406.5 62.8481 423.906 186.958 -250.549 38.2808 372.373 PRESSAVG: 44750500 -19.6313 9.80733 0.64266 9.80733 -0.364134 -13.2907 0.64266 -13.2907 13.0992 GPRESSAVG: 44750500 -20.0961 10.4101 1.72598 9.82004 -0.676174 -15.5032 0.836322 -15.8247 12.8538 TIMING: 44750500 CPU: 58677.8, 0.00970285/step Wall: 58677.8, 0.00970285/step, 14.1486 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44750500 1944.8714 10345.5990 6931.4936 100.3989 -81705.6496 786.7996 0.0000 0.0000 24422.9741 -37173.5130 310.3703 -61596.4871 -36983.8964 309.3407 329.0809 351.3863 349999.8370 -2.2987 -2.6395 PRESSURE: 44751000 358.686 78.4 -170.787 78.4 -84.7461 180.991 -170.787 180.991 473.906 GPRESSURE: 44751000 401.684 53.6739 -219.793 76.1685 -46.0204 160.412 -242.91 92.9857 422.918 PRESSAVG: 44751000 -26.7164 -19.9409 -13.5602 -19.9409 76.1049 60.2482 -13.5602 60.2482 5.49347 GPRESSAVG: 44751000 -24.8549 -18.2751 -15.7041 -21.5067 76.8469 59.9944 -12.1846 64.0654 3.56588 TIMING: 44751000 CPU: 58682.7, 0.00973864/step Wall: 58682.7, 0.00973864/step, 14.1995 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44751000 1905.2262 10472.5008 6924.4738 91.9544 -81301.3908 524.6096 0.0000 0.0000 24318.8047 -37063.8213 309.0465 -61382.6260 -36877.7255 309.7764 249.2820 259.5271 348967.6061 18.2940 18.5193 LDB: ============= START OF LOAD BALANCING ============== 58687.8 LDB: ============== END OF LOAD BALANCING =============== 58687.8 LDB: =============== DONE WITH MIGRATION ================ 58687.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58688.2 LDB: Largest compute 91 load 0.043116 is 13.0% of average load 0.331348 LDB: Average compute 0.012518 is 3.8% of average load 0.331348 LDB: TIME 58688.2 LOAD: AVG 0.331348 MAX 0.358157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58688.2 LOAD: AVG 0.331348 MAX 0.358157 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58688.2 LOAD: AVG 0.331348 MAX 0.350629 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58688.2 LDB: =============== DONE WITH MIGRATION ================ 58688.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44751500 317.537 -112.471 213.21 -112.471 50.9985 78.5944 213.21 78.5944 202.046 GPRESSURE: 44751500 216.907 -69.994 82.793 -44.7523 100.004 -30.8036 311.808 234.303 312.253 PRESSAVG: 44751500 14.828 45.7489 1.12781 45.7489 -1.61389 110.893 1.12781 110.893 20.8049 GPRESSAVG: 44751500 14.4517 44.6569 0.0848045 45.7781 -0.639233 111.147 -0.578127 110.025 21.6924 TIMING: 44751500 CPU: 58687.6, 0.00978427/step Wall: 58687.6, 0.00978427/step, 14.2646 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44751500 1909.7418 10451.3210 6886.4146 88.1753 -81662.2479 661.8229 0.0000 0.0000 24575.8637 -37088.9086 312.3133 -61664.7722 -36911.4702 309.8780 190.1938 209.7212 348101.3096 11.3397 11.8349 PRESSURE: 44752000 -43.3707 130.351 6.6 130.351 366.069 66.161 6.6 66.161 -443.406 GPRESSURE: 44752000 -48.6845 -0.014077 -6.89807 183.52 393.349 134.479 137.157 37.0646 -511 PRESSAVG: 44752000 -38.9444 44.0684 -17.546 44.0684 56.6142 50.6991 -17.546 50.6991 6.11473 GPRESSAVG: 44752000 -39.493 42.297 -17.0328 44.72 57.4139 51.6524 -18.5954 49.2789 4.93413 TIMING: 44752000 CPU: 58692.5, 0.00973743/step Wall: 58692.5, 0.00973743/step, 14.195 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44752000 1898.4092 10510.3915 6953.8517 94.2208 -81669.1163 643.8690 0.0000 0.0000 24459.8772 -37108.4970 310.8393 -61568.3742 -36937.0999 310.7402 -40.2359 -55.4451 350078.3496 7.9282 7.6183 PRESSURE: 44752500 -471.231 -98.9296 -107.75 -98.9296 -32.1561 108.792 -107.75 108.792 212.313 GPRESSURE: 44752500 -410.966 -205.168 -37.6014 -209.577 58.3476 258.065 48.2752 -18.574 136.335 PRESSAVG: 44752500 -58.4545 -79.1585 -68.772 -79.1585 55.1153 18.3818 -68.772 18.3818 11.9988 GPRESSAVG: 44752500 -57.9073 -77.3181 -66.7153 -78.7245 53.7235 19.0516 -68.4883 19.8608 13.1539 TIMING: 44752500 CPU: 58697.4, 0.00981074/step Wall: 58697.4, 0.00981074/step, 14.3005 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44752500 1854.1086 10467.7766 6971.1984 97.3647 -81610.1782 515.3934 0.0000 0.0000 24619.6718 -37084.6646 312.8700 -61704.3363 -36909.1351 310.8598 -97.0247 -72.0944 348410.3158 2.8866 2.9900 LDB: ============= START OF LOAD BALANCING ============== 58703.5 LDB: ============== END OF LOAD BALANCING =============== 58703.5 LDB: =============== DONE WITH MIGRATION ================ 58703.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58703.9 LDB: Largest compute 91 load 0.043372 is 13.2% of average load 0.329118 LDB: Average compute 0.012484 is 3.8% of average load 0.329118 LDB: TIME 58703.9 LOAD: AVG 0.329118 MAX 0.361335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58703.9 LOAD: AVG 0.329118 MAX 0.361335 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58703.9 LOAD: AVG 0.329118 MAX 0.348377 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58703.9 LDB: =============== DONE WITH MIGRATION ================ 58703.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44753000 499.849 270.815 415.802 270.815 642.298 -43.8271 415.802 -43.8271 1232.58 GPRESSURE: 44753000 516.277 390.275 342.351 101.797 684.345 -136.378 349.718 130.909 1233.31 PRESSAVG: 44753000 -50.223 -17.903 3.53969 -17.903 33.036 -6.35064 3.53969 -6.35064 -18.583 GPRESSAVG: 44753000 -51.5263 -18.8736 3.15962 -16.7792 31.9656 -6.2544 3.79736 -5.84469 -17.6518 TIMING: 44753000 CPU: 58702.3, 0.00987462/step Wall: 58702.3, 0.00987462/step, 14.3923 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44753000 1854.0124 10347.6251 6882.5198 92.9564 -81467.2688 732.4243 0.0000 0.0000 24490.4571 -37067.2737 311.2279 -61557.7308 -36889.7175 309.8489 791.5768 811.3122 349277.7951 -11.9233 -12.4042 PRESSURE: 44753500 -680.044 359.028 -50.1397 359.028 757.877 -244.574 -50.1397 -244.574 -497.557 GPRESSURE: 44753500 -445.614 234.183 -27.2793 183.963 632.48 -239.907 -62.5662 -284.158 -566.048 PRESSAVG: 44753500 -74.1728 20.0356 50.6019 20.0356 100.376 45.1668 50.6019 45.1668 -13.2013 GPRESSAVG: 44753500 -73.9674 20.9411 52.9766 18.4793 98.5336 45.1996 49.8838 44.73 -15.5016 TIMING: 44753500 CPU: 58707.1, 0.00964584/step Wall: 58707.1, 0.00964584/step, 14.0575 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44753500 1931.5223 10475.0704 6979.6251 85.5212 -81350.5101 563.0393 0.0000 0.0000 24527.4598 -36788.2720 311.6982 -61315.7318 -36619.4029 310.1854 -139.9082 -126.3938 349374.9220 4.3341 3.0215 PRESSURE: 44754000 -42.999 -34.6434 282.075 -34.6434 -80.4063 -95.0591 282.075 -95.0591 -218.312 GPRESSURE: 44754000 -32.8886 14.1665 244.974 2.91035 -59.3026 -36.7675 316.852 -0.719505 -168.16 PRESSAVG: 44754000 -20.6833 27.263 34.1351 27.263 14.9027 37.8022 34.1351 37.8022 13.3531 GPRESSAVG: 44754000 -20.3455 26.4092 32.0044 29.2456 16.5764 37.6228 35.9664 38.1636 12.2034 TIMING: 44754000 CPU: 58712, 0.00974183/step Wall: 58712, 0.00974183/step, 14.196 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44754000 1908.1490 10479.1729 6934.2306 87.5938 -81313.7419 736.2313 0.0000 0.0000 24489.1907 -36679.1735 311.2118 -61168.3642 -36497.4578 310.9409 -113.9056 -86.7836 349724.9395 2.5242 2.8114 PRESSURE: 44754500 -325.506 86.8917 -69.6629 86.8917 -287.387 -64.4983 -69.6629 -64.4983 -370.931 GPRESSURE: 44754500 -235.57 56.7824 -36.5298 -49.3721 -289.989 -71.6053 -84.0367 -68.3794 -390.752 PRESSAVG: 44754500 0.0726208 -36.1384 -24.0622 -36.1384 44.8306 3.04697 -24.0622 3.04697 20.8121 GPRESSAVG: 44754500 0.305681 -35.5324 -25.0687 -36.0747 43.4494 2.05094 -24.145 1.24739 19.4274 TIMING: 44754500 CPU: 58716.8, 0.00966185/step Wall: 58716.8, 0.00966185/step, 14.0781 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44754500 1934.7345 10483.9272 6918.9076 99.9465 -80955.1889 400.1200 0.0000 0.0000 24254.9289 -36862.6242 308.2348 -61117.5531 -36693.4509 310.6817 -327.9414 -305.4368 351790.1364 21.9051 21.0608 LDB: ============= START OF LOAD BALANCING ============== 58719 LDB: ============== END OF LOAD BALANCING =============== 58719 LDB: =============== DONE WITH MIGRATION ================ 58719 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58719.4 LDB: Largest compute 95 load 0.043790 is 13.3% of average load 0.329587 LDB: Average compute 0.012432 is 3.8% of average load 0.329587 LDB: TIME 58719.4 LOAD: AVG 0.329587 MAX 0.355316 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58719.4 LOAD: AVG 0.329587 MAX 0.355316 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58719.4 LOAD: AVG 0.329587 MAX 0.348795 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58719.4 LDB: =============== DONE WITH MIGRATION ================ 58719.4 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 -112.073 37.7176 224.94 37.7176 89.1346 -56.6726 224.94 -56.6726 343.618 GPRESSURE: 44755000 -135.842 -147.889 201.712 -11.6953 62.0823 -76.1724 193.259 -162.26 426.654 PRESSAVG: 44755000 -61.4698 31.5399 -8.48629 31.5399 -3.62403 23.4187 -8.48629 23.4187 -3.33493 GPRESSAVG: 44755000 -62.0267 32.767 -9.03866 30.0366 -4.04684 20.2662 -7.97632 23.5559 -3.19452 TIMING: 44755000 CPU: 58721.7, 0.00977135/step Wall: 58721.7, 0.00977135/step, 14.2363 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44755000 1860.0673 10467.8616 6893.7965 91.4343 -81122.7901 430.7054 0.0000 0.0000 24256.3149 -37122.6101 308.2524 -61378.9250 -36951.3794 309.6912 106.8931 117.6313 352884.1070 -22.8096 -23.0894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44755000 PRESSURE: 44755500 58.49 -190.489 -113.075 -190.489 76.9238 -138.069 -113.075 -138.069 93.7359 GPRESSURE: 44755500 17.0871 -193.615 82.5212 -478.511 209.128 -268.657 -25.925 -93.8952 48.1282 PRESSAVG: 44755500 -31.5877 3.33155 -22.6573 3.33155 40.2402 -3.61866 -22.6573 -3.61866 -5.7653 GPRESSAVG: 44755500 -31.8387 3.90044 -19.564 4.62341 41.7297 -4.69647 -24.1028 -3.578 -4.27409 TIMING: 44755500 CPU: 58726.5, 0.00965211/step Wall: 58726.5, 0.00965211/step, 14.0613 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44755500 1933.3782 10404.1386 6921.0886 102.9994 -81567.0314 698.0381 0.0000 0.0000 24467.4829 -37039.9056 310.9360 -61507.3885 -36864.3808 310.4072 76.3832 91.4479 350513.2066 0.9624 1.8723 PRESSURE: 44756000 476.764 472.471 48.6918 472.471 366.122 159.246 48.6918 159.246 -274.393 GPRESSURE: 44756000 607.519 261.901 6.6613 330.367 303.256 238.194 18.481 45.5568 -329.593 PRESSAVG: 44756000 -7.64385 11.6181 -27.4688 11.6181 30.9861 -41.4973 -27.4688 -41.4973 -10.6889 GPRESSAVG: 44756000 -5.84238 9.88627 -28.3715 13.9164 30.3181 -42.2765 -25.3425 -42.1286 -11.0236 TIMING: 44756000 CPU: 58731.4, 0.00968616/step Wall: 58731.4, 0.00968616/step, 14.1095 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44756000 1881.1232 10479.8959 6928.3870 96.4703 -81647.6811 639.9098 0.0000 0.0000 24565.7827 -37056.1123 312.1852 -61621.8950 -36864.1994 311.2226 189.4975 193.7275 350432.0466 4.2178 4.4840 LDB: ============= START OF LOAD BALANCING ============== 58734.5 LDB: ============== END OF LOAD BALANCING =============== 58734.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58734.5 LDB: ============= START OF LOAD BALANCING ============== 58734.9 LDB: Largest compute 2515 load 0.044099 is 13.4% of average load 0.328297 LDB: Average compute 0.012457 is 3.8% of average load 0.328297 LDB: TIME 58734.9 LOAD: AVG 0.328297 MAX 0.356142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58734.9 LOAD: AVG 0.328297 MAX 0.356142 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58734.9 LOAD: AVG 0.328297 MAX 0.346977 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58734.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58734.9 PRESSURE: 44756500 2.38981 94.3024 126.293 94.3024 81.0136 -318.246 126.293 -318.246 45.9746 GPRESSURE: 44756500 138.038 198.829 81.7029 25.1668 -45.4453 -307.653 114.353 -199.346 74.3045 PRESSAVG: 44756500 -73.4295 49.057 35.8411 49.057 63.9384 -50.4579 35.8411 -50.4579 -17.09 GPRESSAVG: 44756500 -74.2249 49.8858 36.6265 46.9813 63.8214 -50.1334 36.4491 -50.2672 -15.6289 TIMING: 44756500 CPU: 58736.2, 0.00969531/step Wall: 58736.2, 0.00969531/step, 14.1215 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44756500 1900.1576 10470.1903 7007.5935 71.9619 -81654.9443 693.4555 0.0000 0.0000 24485.3337 -37026.2518 311.1628 -61511.5856 -36847.4269 310.4843 43.1260 55.6322 350390.2355 -8.8604 -8.6775 PRESSURE: 44757000 -428.865 -113.705 -128.865 -113.705 637.137 -98.6458 -128.865 -98.6458 -395.32 GPRESSURE: 44757000 -432.22 -82.7283 -138.111 -190.824 507.558 -104.279 -118.838 -208.21 -268.106 PRESSAVG: 44757000 -59.3426 47.1921 95.5577 47.1921 29.9759 -37.3507 95.5577 -37.3507 2.00067 GPRESSAVG: 44757000 -58.8091 48.0254 97.8236 46.202 29.8356 -35.8016 93.0624 -37.1973 2.06992 TIMING: 44757000 CPU: 58741.1, 0.0096549/step Wall: 58741.1, 0.0096549/step, 14.0613 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44757000 1944.2590 10498.9466 6956.9881 100.1969 -81480.6064 616.5031 0.0000 0.0000 24363.0540 -37000.6587 309.6089 -61363.7127 -36827.5931 310.8075 -62.3492 -64.2561 349650.0045 -9.1220 -8.9678 PRESSURE: 44757500 -152.706 -23.8359 309.785 -23.8359 -296.746 271.059 309.785 271.059 -290.463 GPRESSURE: 44757500 -177.569 70.4333 456.845 60.1696 -254.319 372.814 239.071 239.28 -225.429 PRESSAVG: 44757500 -57.1948 30.7266 1.88575 30.7266 -4.53088 -0.102908 1.88575 -0.102908 -9.8813 GPRESSAVG: 44757500 -57.9518 30.0906 1.49198 29.5686 -2.51723 -3.31617 0.484084 1.28419 -8.77546 TIMING: 44757500 CPU: 58745.9, 0.00963945/step Wall: 58745.9, 0.00963945/step, 14.0374 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44757500 1877.3811 10303.5431 6909.2476 83.3616 -81336.5652 535.9377 0.0000 0.0000 24453.9186 -37173.1755 310.7636 -61627.0941 -36994.1120 310.1764 -246.6382 -219.1056 351174.2784 -23.8690 -23.0815 LDB: ============= START OF LOAD BALANCING ============== 58750 LDB: ============== END OF LOAD BALANCING =============== 58750 LDB: =============== DONE WITH MIGRATION ================ 58750 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58750.4 LDB: Largest compute 2528 load 0.041695 is 12.6% of average load 0.332048 LDB: Average compute 0.012474 is 3.8% of average load 0.332048 LDB: TIME 58750.4 LOAD: AVG 0.332048 MAX 0.366126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58750.4 LOAD: AVG 0.332048 MAX 0.366126 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58750.4 LOAD: AVG 0.332048 MAX 0.350092 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58750.4 LDB: =============== DONE WITH MIGRATION ================ 58750.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44758000 197.025 -122.19 -98.5813 -122.19 119.526 616.381 -98.5813 616.381 -7.14791 GPRESSURE: 44758000 215.472 4.1583 40.5289 -137.876 106.709 704.865 -315.068 393.342 30.1461 PRESSAVG: 44758000 -16.7257 85.2598 4.42958 85.2598 79.0447 8.72707 4.42958 8.72707 16.6653 GPRESSAVG: 44758000 -14.642 85.5437 4.19144 85.9611 78.7101 8.39323 7.33107 9.64825 16.1069 TIMING: 44758000 CPU: 58750.7, 0.00964228/step Wall: 58750.7, 0.00964228/step, 14.0402 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44758000 1915.2167 10467.5406 6888.4391 95.6191 -81576.0046 640.5793 0.0000 0.0000 24250.0390 -37318.5707 308.1727 -61568.6097 -37152.0784 308.6356 103.1345 117.4423 349847.1261 26.3281 26.7250 PRESSURE: 44758500 -4.52847 70.6805 85.0507 70.6805 -622.763 346.3 85.0507 346.3 104.015 GPRESSURE: 44758500 -141.111 78.2447 145.937 89.1482 -418.694 351.487 -117.08 315.417 94.0285 PRESSAVG: 44758500 -33.3627 40.044 -10.76 40.044 53.3785 -25.2003 -10.76 -25.2003 23.7783 GPRESSAVG: 44758500 -34.0194 43.0515 -7.90803 39.8568 53.9899 -27.8231 -11.3839 -27.119 23.2572 TIMING: 44758500 CPU: 58755.5, 0.00964359/step Wall: 58755.5, 0.00964359/step, 14.0408 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44758500 1883.3582 10510.1037 6888.9243 96.6024 -81609.7230 692.3716 0.0000 0.0000 24389.9682 -37148.3947 309.9509 -61538.3629 -36966.8055 309.5926 -174.4257 -155.2589 350237.4094 14.5980 14.4092 PRESSURE: 44759000 331.859 345.665 21.4398 345.665 87.2397 -259.244 21.4398 -259.244 174.344 GPRESSURE: 44759000 188.947 239.447 -36.789 285.38 292.532 -353.454 129.828 -306.616 171.932 PRESSAVG: 44759000 -53.9725 -19.5784 26.5833 -19.5784 59.6088 56.4873 26.5833 56.4873 3.34166 GPRESSAVG: 44759000 -54.9533 -21.0317 25.7278 -18.9065 60.405 54.9786 27.2258 57.9354 5.54218 TIMING: 44759000 CPU: 58760.4, 0.00973837/step Wall: 58760.4, 0.00973837/step, 14.1774 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44759000 1900.2010 10408.2564 6969.5902 99.5892 -81612.6810 778.3036 0.0000 0.0000 24347.3096 -37109.4310 309.4088 -61456.7407 -36932.3956 309.6335 197.8143 217.8036 349244.4822 2.9927 3.6646 LDB: ============= START OF LOAD BALANCING ============== 58765.5 LDB: ============== END OF LOAD BALANCING =============== 58765.5 LDB: =============== DONE WITH MIGRATION ================ 58765.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58765.9 LDB: Largest compute 2514 load 0.045431 is 13.8% of average load 0.328916 LDB: Average compute 0.012465 is 3.8% of average load 0.328916 LDB: TIME 58765.9 LOAD: AVG 0.328916 MAX 0.353217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58765.9 LOAD: AVG 0.328916 MAX 0.353217 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58765.9 LOAD: AVG 0.328916 MAX 0.348014 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58765.9 LDB: =============== DONE WITH MIGRATION ================ 58765.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44759500 429.807 -205.391 -152.848 -205.391 -117.127 -99.8485 -152.848 -99.8485 1.82239 GPRESSURE: 44759500 427.525 -87.4903 68.9544 -297.713 -23.8346 -125.368 -57.2148 -136.736 -117.433 PRESSAVG: 44759500 -59.4485 1.11295 -18.2654 1.11295 115.443 27.0122 -18.2654 27.0122 -3.78818 GPRESSAVG: 44759500 -58.7236 0.90546 -18.1607 -1.45864 115.358 27.8824 -16.1677 26.9215 -4.97321 TIMING: 44759500 CPU: 58765.2, 0.00970317/step Wall: 58765.2, 0.00970317/step, 14.1248 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44759500 1928.9714 10421.3329 6931.6319 88.3793 -81250.8491 532.4712 0.0000 0.0000 24318.3613 -37029.7012 309.0409 -61348.0625 -36844.6628 309.6706 104.8343 95.4192 350409.5644 17.4020 17.2202 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 -304.417 200.734 59.0772 200.734 145.219 -286.161 59.0772 -286.161 242.39 GPRESSURE: 44760000 -353.119 197.581 -73.2209 301.098 85.0759 -234.55 36.4968 -244.28 317.119 PRESSAVG: 44760000 -52.0334 47.7081 15.1422 47.7081 64.4932 25.2024 15.1422 25.2024 -8.08451 GPRESSAVG: 44760000 -52.5111 46.5358 13.6611 49.2218 64.2273 26.5702 14.1877 25.6434 -6.25334 TIMING: 44760000 CPU: 58770.2, 0.00987275/step Wall: 58770.2, 0.00987275/step, 14.3703 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44760000 1939.2360 10524.7718 6854.5002 90.3167 -81380.2493 458.9726 0.0000 0.0000 24456.5017 -37055.9503 310.7964 -61512.4519 -36879.5168 309.4805 27.7306 16.3586 350072.3994 1.4584 1.8210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44760000 PRESSURE: 44760500 -478.058 27.5034 -359.625 27.5034 -308.789 -116.443 -359.625 -116.443 -123.413 GPRESSURE: 44760500 -346.341 54.3592 -330.283 148.64 -357.953 34.423 -328.034 -215.828 -158.671 PRESSAVG: 44760500 -36.1272 -4.57851 -4.55986 -4.57851 -25.9881 54.4854 -4.55986 54.4854 -27.633 GPRESSAVG: 44760500 -37.4499 -5.31149 -5.73909 -6.03778 -26.4426 52.5724 -3.99682 57.319 -28.5092 TIMING: 44760500 CPU: 58775, 0.00964888/step Wall: 58775, 0.00964888/step, 14.0431 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44760500 1964.0181 10462.6766 6957.8090 90.1569 -81324.7818 500.9652 0.0000 0.0000 24379.0560 -36970.1000 309.8122 -61349.1559 -36792.4485 310.5392 -303.4200 -287.6551 351279.8988 -29.9161 -30.8005 LDB: ============= START OF LOAD BALANCING ============== 58781 LDB: ============== END OF LOAD BALANCING =============== 58781 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58781 LDB: ============= START OF LOAD BALANCING ============== 58781.4 LDB: Largest compute 2514 load 0.044212 is 13.4% of average load 0.329545 LDB: Average compute 0.012433 is 3.8% of average load 0.329545 LDB: TIME 58781.4 LOAD: AVG 0.329545 MAX 0.359593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58781.4 LOAD: AVG 0.329545 MAX 0.359593 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58781.4 LOAD: AVG 0.329545 MAX 0.347671 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58781.4 LDB: =============== DONE WITH MIGRATION ================ 58781.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44761000 -165.061 -346.862 167.345 -346.862 -27.5653 -195.07 167.345 -195.07 -60.3895 GPRESSURE: 44761000 -88.1006 -196.13 -5.90746 -428.774 42.0101 -257.103 205.387 -198.205 -125.869 PRESSAVG: 44761000 -51.8518 -15.8984 -55.9225 -15.8984 47.3918 13.7969 -55.9225 13.7969 33.8794 GPRESSAVG: 44761000 -53.4605 -16.6519 -56.3251 -14.7335 49.5124 10.6784 -57.7381 13.4934 33.5036 TIMING: 44761000 CPU: 58779.8, 0.00958112/step Wall: 58779.8, 0.00958112/step, 13.9432 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44761000 1861.6887 10450.8454 6883.3897 92.6635 -81207.1526 670.8475 0.0000 0.0000 24526.5443 -36721.1736 311.6865 -61247.7179 -36529.1559 311.0568 -84.3388 -57.3198 351244.6086 9.8065 9.8518 PRESSURE: 44761500 70.1977 -217.392 213.532 -217.392 122.869 143.463 213.532 143.463 -88.3595 GPRESSURE: 44761500 148.806 -39.5497 272.058 -326.442 203.381 252.293 315.777 -8.87503 -249.282 PRESSAVG: 44761500 25.8439 -65.0662 40.1682 -65.0662 12.1737 49.0194 40.1682 49.0194 8.59951 GPRESSAVG: 44761500 27.3022 -65.3561 40.4796 -63.5075 12.2555 48.5109 39.2936 48.2326 7.7816 TIMING: 44761500 CPU: 58784.6, 0.00962895/step Wall: 58784.6, 0.00962895/step, 14.0115 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44761500 1829.6481 10464.2490 6911.1437 90.8427 -81084.2979 520.7013 0.0000 0.0000 24419.7395 -36847.9736 310.3292 -61267.7131 -36672.0774 311.8029 34.9025 34.3019 351495.0292 15.5390 15.7798 PRESSURE: 44762000 525.086 -219.088 67.1471 -219.088 -22.3481 -322.865 67.1471 -322.865 13.0894 GPRESSURE: 44762000 632.76 -204.531 87.6823 -302.351 -46.2347 -418.696 38.0549 -193.408 -9.80303 PRESSAVG: 44762000 -0.969168 5.81915 -5.19576 5.81915 6.51692 16.5767 -5.19576 16.5767 -20.6457 GPRESSAVG: 44762000 -1.52143 5.34543 -7.25477 5.55876 6.87218 15.9194 -6.5342 16.5197 -20.8659 TIMING: 44762000 CPU: 58789.4, 0.00961214/step Wall: 58789.4, 0.00961214/step, 13.9857 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44762000 1880.6520 10318.1282 6857.1544 91.5108 -81003.8580 472.3303 0.0000 0.0000 24279.4763 -37104.6060 308.5467 -61384.0823 -36933.3795 309.8032 171.9424 192.2408 350574.0522 -5.0327 -5.1717 PRESSURE: 44762500 45.8062 28.2387 -2.51355 28.2387 136.805 -527.006 -2.51355 -527.006 -165.971 GPRESSURE: 44762500 46.219 110.135 72.0919 47.2179 218.139 -294.066 -60.8367 -427.233 -196.897 PRESSAVG: 44762500 28.5257 -32.684 -55.221 -32.684 22.8141 -18.0281 -55.221 -18.0281 -25.3152 GPRESSAVG: 44762500 28.7064 -34.0923 -56.7772 -33.6409 22.4075 -17.6361 -54.7822 -17.0584 -25.425 TIMING: 44762500 CPU: 58794.2, 0.00964071/step Wall: 58794.2, 0.00964071/step, 14.0259 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44762500 1890.9770 10474.7136 6872.8611 87.0080 -81238.2377 530.7329 0.0000 0.0000 24177.6910 -37204.2540 307.2532 -61381.9451 -37029.2125 309.4455 5.5468 22.4873 350468.2992 8.6749 8.5630 LDB: ============= START OF LOAD BALANCING ============== 58796.4 LDB: ============== END OF LOAD BALANCING =============== 58796.4 LDB: =============== DONE WITH MIGRATION ================ 58796.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58796.8 LDB: Largest compute 2514 load 0.046392 is 14.1% of average load 0.330169 LDB: Average compute 0.012445 is 3.8% of average load 0.330169 LDB: TIME 58796.8 LOAD: AVG 0.330169 MAX 0.361225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58796.8 LOAD: AVG 0.330169 MAX 0.361225 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58796.8 LOAD: AVG 0.330169 MAX 0.348621 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58796.8 LDB: =============== DONE WITH MIGRATION ================ 58796.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44763000 160.454 -61.6828 -35.3354 -61.6828 128.668 -223.881 -35.3353 -223.881 609.789 GPRESSURE: 44763000 123.503 87.8562 68.6918 -20.1433 194.064 -243.01 -122.261 -87.3033 601.182 PRESSAVG: 44763000 -78.0529 12.7298 -18.6515 12.7298 47.541 39.4265 -18.6515 39.4265 -4.00133 GPRESSAVG: 44763000 -79.1633 13.2151 -18.3886 13.4215 46.0631 39.8163 -19.0907 38.095 -3.06349 TIMING: 44763000 CPU: 58799.1, 0.00967801/step Wall: 58799.1, 0.00967801/step, 14.0788 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44763000 1862.8440 10330.9233 6947.0757 87.6704 -81618.2103 635.9419 0.0000 0.0000 24334.7663 -37418.9887 309.2494 -61753.7550 -37237.1626 308.6483 299.6372 306.2497 349955.1674 -11.5044 -12.0546 PRESSURE: 44763500 104.841 200.166 51.1453 200.166 79.8706 8.57461 51.1453 8.57461 -110.893 GPRESSURE: 44763500 144.601 169.148 127.96 287.094 204.352 111.502 25.8219 -22.1875 -226.74 PRESSAVG: 44763500 -22.5173 11.3131 -28.287 11.3131 -29.5982 24.007 -28.287 24.007 -20.9609 GPRESSAVG: 44763500 -22.6329 11.5343 -27.2306 11.5119 -27.841 24.9008 -28.4348 24.7286 -21.6945 TIMING: 44763500 CPU: 58803.9, 0.00972568/step Wall: 58803.9, 0.00972568/step, 14.1468 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44763500 1870.5200 10343.0755 6891.9522 85.6768 -81582.0745 770.1078 0.0000 0.0000 24439.5786 -37181.1635 310.5813 -61620.7422 -37003.7775 309.2598 24.6060 40.7376 349787.5803 -24.3588 -24.0561 PRESSURE: 44764000 325.3 -253.746 -48.96 -253.746 33.4151 -170.682 -48.96 -170.682 533.928 GPRESSURE: 44764000 352.352 -103.831 -102.168 -338.541 17.0103 -115.336 193.365 -11.6431 560.24 PRESSAVG: 44764000 19.3615 23.3024 -3.54483 23.3024 -29.7649 44.7291 -3.54483 44.7291 -21.6995 GPRESSAVG: 44764000 19.5985 21.886 -3.75491 23.9769 -30.6538 44.5896 -4.59853 42.8852 -21.826 TIMING: 44764000 CPU: 58808.8, 0.009666/step Wall: 58808.8, 0.009666/step, 14.0587 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44764000 1919.0496 10396.1253 6861.3472 80.3227 -81678.6907 751.0830 0.0000 0.0000 24592.8683 -37077.8946 312.5294 -61670.7630 -36897.2860 309.4004 297.5477 309.8676 349830.9133 -10.7010 -10.9604 LDB: ============= START OF LOAD BALANCING ============== 58811.9 LDB: ============== END OF LOAD BALANCING =============== 58811.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58811.9 LDB: ============= START OF LOAD BALANCING ============== 58812.3 LDB: Largest compute 91 load 0.042245 is 12.8% of average load 0.329545 LDB: Average compute 0.012406 is 3.8% of average load 0.329545 LDB: TIME 58812.3 LOAD: AVG 0.329545 MAX 0.355114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58812.3 LOAD: AVG 0.329545 MAX 0.355114 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58812.3 LOAD: AVG 0.329545 MAX 0.349109 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58812.3 LDB: =============== DONE WITH MIGRATION ================ 58812.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44764500 -386.005 215.904 -56.1611 215.904 46.981 213.523 -56.1611 213.523 137.777 GPRESSURE: 44764500 -352.859 137.298 4.42254 -9.01052 5.44137 84.73 4.12789 298.554 187.005 PRESSAVG: 44764500 -25.7578 4.37321 11.784 4.37321 -15.639 17.8144 11.784 17.8144 -8.60942 GPRESSAVG: 44764500 -24.7319 3.89155 13.2039 1.38701 -14.6467 16.5839 13.4453 17.4048 -9.07137 TIMING: 44764500 CPU: 58813.6, 0.00971366/step Wall: 58813.6, 0.00971366/step, 14.1266 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44764500 1895.3494 10345.9988 6905.3060 81.1844 -81397.8237 538.2511 0.0000 0.0000 24568.9252 -37062.8089 312.2251 -61631.7341 -36884.4018 310.7863 -67.0821 -53.4707 351325.4628 -16.6688 -16.1500 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 -224.947 143.712 32.9489 143.712 -264.026 -165.6 32.9489 -165.6 29.6181 GPRESSURE: 44765000 -165.546 239.282 20.2931 156.634 -279.287 -191.236 160.087 -188.919 58.2793 PRESSAVG: 44765000 -66.1519 6.10445 22.2929 6.10445 8.70487 -19.4404 22.2929 -19.4404 -32.0835 GPRESSAVG: 44765000 -65.312 5.1902 21.6703 7.45644 7.74084 -19.8603 23.7959 -19.7883 -29.2768 TIMING: 44765000 CPU: 58818.5, 0.00977436/step Wall: 58818.5, 0.00977436/step, 14.2136 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44765000 1883.8272 10534.9670 6905.4576 71.8315 -81160.5313 576.1890 0.0000 0.0000 24380.7070 -36807.5519 309.8332 -61188.2589 -36643.7838 310.7444 -153.1184 -128.8512 350391.6346 -29.8435 -28.9493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44765000 PRESSURE: 44765500 -444.898 -90.4402 -266.23 -90.4402 -314.21 124.125 -266.23 124.125 -415.528 GPRESSURE: 44765500 -450.845 24.257 -125.41 -31.4935 -330.253 193.638 -234.31 137.69 -253.887 PRESSAVG: 44765500 6.12454 -10.8547 23.6139 -10.8547 18.8926 -27.1508 23.6139 -27.1508 5.12485 GPRESSAVG: 44765500 5.52332 -12.6572 23.294 -10.0089 18.833 -26.6751 23.0012 -28.664 4.66753 TIMING: 44765500 CPU: 58823.4, 0.00970792/step Wall: 58823.4, 0.00970792/step, 14.1156 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44765500 1916.7259 10468.5040 6888.7425 84.6536 -81230.8310 595.5148 0.0000 0.0000 24410.4293 -36866.2610 310.2109 -61276.6903 -36689.5117 311.3780 -391.5455 -344.9950 350643.5414 10.0473 9.6746 LDB: ============= START OF LOAD BALANCING ============== 58827.5 LDB: ============== END OF LOAD BALANCING =============== 58827.5 LDB: =============== DONE WITH MIGRATION ================ 58827.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58827.9 LDB: Largest compute 91 load 0.044133 is 13.3% of average load 0.331545 LDB: Average compute 0.012454 is 3.8% of average load 0.331545 LDB: TIME 58827.9 LOAD: AVG 0.331545 MAX 0.363045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58827.9 LOAD: AVG 0.331545 MAX 0.363045 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58827.9 LOAD: AVG 0.331545 MAX 0.350299 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58827.9 LDB: =============== DONE WITH MIGRATION ================ 58827.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44766000 -510.417 -532.164 -142.452 -532.164 -230.411 -259.978 -142.452 -259.978 294.017 GPRESSURE: 44766000 -445.178 -420.541 -76.0275 -329.339 -173.04 -134.454 -6.40298 -409.372 240.121 PRESSAVG: 44766000 -6.63874 -15.2503 46.8621 -15.2503 -47.6847 -6.87182 46.8621 -6.87182 3.71449 GPRESSAVG: 44766000 -9.08049 -14.224 45.082 -16.1154 -47.7796 -7.48766 47.6589 -6.06155 5.08691 TIMING: 44766000 CPU: 58828.2, 0.00975218/step Wall: 58828.2, 0.00975218/step, 14.1786 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44766000 1850.2547 10309.8301 6871.6084 85.6674 -81297.4125 665.5798 0.0000 0.0000 24430.3147 -37084.1574 310.4636 -61514.4721 -36893.6808 310.3036 -148.9369 -126.0325 350865.3431 -16.8696 -17.2577 PRESSURE: 44766500 -226.568 248.009 146.033 248.009 -257.862 -13.8544 146.033 -13.8544 -150.602 GPRESSURE: 44766500 -73.447 224.936 167.701 165.833 -370.509 -5.05788 192.529 -60.264 -169.559 PRESSAVG: 44766500 1.90968 -17.5243 58.3066 -17.5243 4.98522 -56.935 58.3066 -56.935 -18.2449 GPRESSAVG: 44766500 2.71767 -16.0716 61.1639 -16.7065 6.23013 -56.3192 57.2723 -57.3455 -17.3999 TIMING: 44766500 CPU: 58833.1, 0.00969208/step Wall: 58833.1, 0.00969208/step, 14.0899 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44766500 1884.3533 10326.3831 6899.7318 93.2029 -81232.2115 563.6464 0.0000 0.0000 24440.8727 -37024.0212 310.5978 -61464.8939 -36840.7778 310.0846 -211.6774 -204.5049 350901.9897 -3.7833 -2.8174 PRESSURE: 44767000 10.9599 311.878 231.612 311.878 -5.99227 166.075 231.612 166.075 -56.5968 GPRESSURE: 44767000 -192.297 300.464 384.43 329.963 159.548 142.103 128.732 53.8425 73.4139 PRESSAVG: 44767000 25.5035 -61.7771 83.6526 -61.7771 39.2444 -43.5762 83.6526 -43.5762 -3.47379 GPRESSAVG: 44767000 24.6003 -60.6377 82.9714 -63.3553 39.6602 -41.1969 83.0004 -43.6393 -4.83673 TIMING: 44767000 CPU: 58837.9, 0.00969215/step Wall: 58837.9, 0.00969215/step, 14.0886 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44767000 1925.3700 10460.0879 6826.3649 102.9889 -81573.4794 772.7758 0.0000 0.0000 24366.8622 -37119.0297 309.6573 -61485.8920 -36949.7172 310.9638 -17.2097 13.5550 350185.5120 20.4247 19.8079 LDB: ============= START OF LOAD BALANCING ============== 58843 LDB: ============== END OF LOAD BALANCING =============== 58843 LDB: =============== DONE WITH MIGRATION ================ 58843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58843.4 LDB: Largest compute 95 load 0.043340 is 13.1% of average load 0.330891 LDB: Average compute 0.012476 is 3.8% of average load 0.330891 LDB: TIME 58843.4 LOAD: AVG 0.330891 MAX 0.358878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58843.4 LOAD: AVG 0.330891 MAX 0.358878 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58843.4 LOAD: AVG 0.330891 MAX 0.350426 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58843.4 LDB: =============== DONE WITH MIGRATION ================ 58843.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44767500 552.084 -9.94585 96.1711 -9.94585 -284.476 -30.2859 96.1711 -30.2859 -19.3065 GPRESSURE: 44767500 506.781 -53.1572 48.5402 -90.1396 -295.585 -145.102 -172.115 -112.885 111.607 PRESSAVG: 44767500 2.56643 -21.4452 52.7386 -21.4452 1.5267 -6.25176 52.7386 -6.25176 -12.7099 GPRESSAVG: 44767500 2.34441 -22.018 51.9878 -21.6664 1.79501 -7.12611 50.9275 -7.21067 -11.9024 TIMING: 44767500 CPU: 58842.8, 0.00968116/step Wall: 58842.8, 0.00968116/step, 14.0713 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44767500 1906.8468 10500.6915 6875.7017 83.3004 -81615.7919 752.2824 0.0000 0.0000 24443.8672 -37053.1019 310.6358 -61496.9690 -36874.5581 310.4992 82.7670 107.6012 350669.3548 -2.8722 -2.5877 PRESSURE: 44768000 -43.8973 318.462 -80.402 318.462 -257.464 -298.849 -80.402 -298.849 111.02 GPRESSURE: 44768000 -138.354 296.69 -114.797 181.427 -92.6346 -388.576 -186.496 -78.9828 84.6902 PRESSAVG: 44768000 -34.0082 -18.2592 -0.56293 -18.2592 68.0249 -26.9518 -0.56293 -26.9518 22.2456 GPRESSAVG: 44768000 -34.2274 -17.0629 -2.08163 -19.0599 67.5187 -27.7059 -1.9557 -26.4311 23.0495 TIMING: 44768000 CPU: 58847.7, 0.00974791/step Wall: 58847.7, 0.00974791/step, 14.167 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44768000 1878.3739 10533.4969 6856.5426 91.4861 -81141.6719 497.0928 0.0000 0.0000 24248.3158 -37036.3637 308.1508 -61284.6795 -36849.3019 310.1409 -63.4471 -48.7660 351960.5340 18.7541 18.7803 PRESSURE: 44768500 106.431 109.036 -126.744 109.036 -507.386 46.3796 -126.744 46.3796 -305.13 GPRESSURE: 44768500 36.3143 -7.24375 -31.3728 85.9977 -413.63 30.6134 91.6467 -25.0736 -275.24 PRESSAVG: 44768500 -33.6356 3.02013 19.403 3.02013 40.066 7.98154 19.403 7.98154 19.3847 GPRESSAVG: 44768500 -33.4608 1.39418 19.4716 3.72744 40.9884 7.95156 18.7443 5.29023 18.6418 TIMING: 44768500 CPU: 58852.6, 0.00983188/step Wall: 58852.6, 0.00983188/step, 14.2876 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44768500 1870.5801 10477.5050 6834.6641 91.7272 -81573.9030 705.1858 0.0000 0.0000 24224.2656 -37369.9752 307.8451 -61594.2408 -37197.2561 310.0652 -235.3618 -217.5185 350709.2293 8.6050 8.7231 LDB: ============= START OF LOAD BALANCING ============== 58858.6 LDB: ============== END OF LOAD BALANCING =============== 58858.6 LDB: =============== DONE WITH MIGRATION ================ 58858.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58859 LDB: Largest compute 95 load 0.045511 is 13.8% of average load 0.330533 LDB: Average compute 0.012449 is 3.8% of average load 0.330533 LDB: TIME 58859 LOAD: AVG 0.330533 MAX 0.354782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58859 LOAD: AVG 0.330533 MAX 0.354782 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58859 LOAD: AVG 0.330533 MAX 0.34972 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58859 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58859 PRESSURE: 44769000 232.971 5.16024 -161.832 5.16024 98.1943 -147.302 -161.832 -147.302 537.123 GPRESSURE: 44769000 322.083 -19.686 -232.85 34.0405 28.7014 -128.884 -189.447 -272.899 574.029 PRESSAVG: 44769000 -11.2855 17.2884 25.3956 17.2884 61.1921 -29.1266 25.3956 -29.1266 -4.14674 GPRESSAVG: 44769000 -11.6577 19.3458 25.7099 16.8392 61.078 -27.4957 24.129 -29.3507 -3.33814 TIMING: 44769000 CPU: 58857.4, 0.0097199/step Wall: 58857.4, 0.0097199/step, 14.1236 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44769000 1893.8943 10457.3205 6879.1746 85.1231 -81386.6576 652.0497 0.0000 0.0000 24266.0083 -37153.0871 308.3756 -61419.0954 -36973.2277 309.9153 289.4297 308.2712 351173.8107 15.2533 15.3607 PRESSURE: 44769500 -177.54 -124.291 -53.7302 -124.291 315.936 39.3634 -53.7302 39.3634 342.655 GPRESSURE: 44769500 -64.6499 -94.4662 151.864 -158.62 356.153 54.5007 -142.029 -19.1383 232.168 PRESSAVG: 44769500 30.2082 -1.63958 -43.5105 -1.63958 8.03415 -81.8582 -43.5105 -81.8582 11.5191 GPRESSAVG: 44769500 29.8417 -4.12756 -43.5594 -1.02856 7.11247 -82.6738 -46.8366 -82.0261 11.4924 TIMING: 44769500 CPU: 58862.3, 0.00968437/step Wall: 58862.3, 0.00968437/step, 14.0706 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44769500 1929.1825 10468.4687 6881.4980 84.9594 -81651.1908 647.1581 0.0000 0.0000 24484.9500 -37154.9742 311.1579 -61639.9241 -36982.6754 310.4448 160.3502 174.5571 350384.1101 16.5871 16.1488 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 -124.509 -222.619 -91.5377 -222.619 35.8582 -101.135 -91.5377 -101.135 564.94 GPRESSURE: 44770000 -24.9707 -191.995 -186.777 -240.635 193.337 -55.722 -154.451 -16.8066 481.634 PRESSAVG: 44770000 -14.6051 18.4663 7.07912 18.4663 14.7988 -10.6728 7.07912 -10.6728 -0.695766 GPRESSAVG: 44770000 -15.8823 18.7497 7.67169 15.6371 14.498 -9.95097 6.57269 -10.8646 -1.079 TIMING: 44770000 CPU: 58867.1, 0.00968563/step Wall: 58867.1, 0.00968563/step, 14.0711 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44770000 1884.6304 10465.0988 6903.0925 89.7340 -81840.6920 704.4485 0.0000 0.0000 24346.9015 -37446.7863 309.4036 -61793.6878 -37272.8251 309.5237 158.7628 216.6667 349699.3235 -0.1674 -0.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44770000 PRESSURE: 44770500 -96.2395 -88.0073 168.458 -88.0073 624.683 19.9814 168.458 19.9814 287.273 GPRESSURE: 44770500 -17.4727 34.9962 154.968 -83.4632 452.441 -59.7327 286.836 75.3618 431.946 PRESSAVG: 44770500 -31.4363 -21.3856 37.4844 -21.3856 41.9772 11.0671 37.4844 11.0671 12.2348 GPRESSAVG: 44770500 -30.864 -23.4136 36.4106 -20.6437 42.3079 9.70518 38.649 11.8728 13.3292 TIMING: 44770500 CPU: 58871.9, 0.00963364/step Wall: 58871.9, 0.00963364/step, 13.9942 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44770500 1880.6120 10499.2155 6894.6873 87.5513 -81710.4367 782.2805 0.0000 0.0000 24572.4322 -36993.6579 312.2697 -61566.0902 -36806.6996 310.5520 271.9052 288.9717 348468.2849 7.5919 8.2577 LDB: ============= START OF LOAD BALANCING ============== 58874.1 LDB: ============== END OF LOAD BALANCING =============== 58874.1 LDB: =============== DONE WITH MIGRATION ================ 58874.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58874.5 LDB: Largest compute 95 load 0.041884 is 12.6% of average load 0.331348 LDB: Average compute 0.012519 is 3.8% of average load 0.331348 LDB: TIME 58874.5 LOAD: AVG 0.331348 MAX 0.354196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58874.5 LOAD: AVG 0.331348 MAX 0.354196 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58874.5 LOAD: AVG 0.331348 MAX 0.350642 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58874.5 LDB: =============== DONE WITH MIGRATION ================ 58874.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44771000 -209.449 -164.19 125.79 -164.19 365.723 -14.9257 125.79 -14.9257 -53.767 GPRESSURE: 44771000 -242.205 -226.067 20.5195 -103.045 437.027 150.924 15.8123 -5.06817 -130.65 PRESSAVG: 44771000 -29.935 29.397 50.4588 29.397 8.7025 -69.5886 50.4588 -69.5886 5.21265 GPRESSAVG: 44771000 -29.943 30.2525 52.2973 31.2504 6.92784 -69.8237 48.622 -70.0249 4.85243 TIMING: 44771000 CPU: 58876.8, 0.00967818/step Wall: 58876.8, 0.00967818/step, 14.0576 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44771000 1896.8263 10548.1540 6890.0327 84.3069 -81242.6806 507.8942 0.0000 0.0000 24462.6263 -36852.8403 310.8742 -61315.4666 -36659.6151 311.5724 34.1691 21.3907 350496.7124 -5.3399 -6.0543 PRESSURE: 44771500 338.607 266.087 -99.0963 266.087 -238.138 25.5976 -99.0963 25.5976 240.378 GPRESSURE: 44771500 449.446 -53.1153 -129.399 254.273 -197.777 -95.2831 -108.509 220.402 189.256 PRESSAVG: 44771500 7.86119 -7.5838 -36.1985 -7.5838 -4.63042 9.11714 -36.1985 9.11714 -13.7314 GPRESSAVG: 44771500 10.0287 -7.81289 -36.5251 -9.63036 -5.12152 10.4366 -37.062 8.23776 -13.9811 TIMING: 44771500 CPU: 58881.6, 0.00966219/step Wall: 58881.6, 0.00966219/step, 14.033 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44771500 1913.7164 10428.6214 6942.1584 113.3628 -81653.0431 801.2269 0.0000 0.0000 24526.4963 -36927.4609 311.6859 -61453.9572 -36751.0016 310.0076 113.6156 146.9749 351499.1528 -3.5002 -3.0246 PRESSURE: 44772000 -166.467 144.766 -208.663 144.766 -53.3497 148.251 -208.663 148.251 -9.62503 GPRESSURE: 44772000 -221.445 203.723 -259.302 144.857 4.56752 221.906 -229.902 272.882 29.748 PRESSAVG: 44772000 7.75257 -9.48623 -29.8691 -9.48623 37.3782 88.1854 -29.8691 88.1854 6.4944 GPRESSAVG: 44772000 5.5376 -7.42882 -29.85 -9.70194 38.1231 88.446 -29.0882 89.0781 7.55022 TIMING: 44772000 CPU: 58886.4, 0.00969289/step Wall: 58886.4, 0.00969289/step, 14.0762 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44772000 1924.6551 10482.6385 6930.9911 88.0613 -81271.3236 566.9292 0.0000 0.0000 24480.3694 -36797.6790 311.0997 -61278.0484 -36624.0598 311.5435 -76.4805 -62.3765 351208.2425 17.2084 17.0703 LDB: ============= START OF LOAD BALANCING ============== 58889.6 LDB: ============== END OF LOAD BALANCING =============== 58889.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58889.6 LDB: ============= START OF LOAD BALANCING ============== 58890 LDB: Largest compute 2464 load 0.042212 is 12.8% of average load 0.330557 LDB: Average compute 0.012458 is 3.8% of average load 0.330557 LDB: TIME 58890 LOAD: AVG 0.330557 MAX 0.354472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58890 LOAD: AVG 0.330557 MAX 0.354472 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58890 LOAD: AVG 0.330557 MAX 0.349997 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58890 LDB: =============== DONE WITH MIGRATION ================ 58890 Info: useSync: 1 useProxySync: 0 PRESSURE: 44772500 437.384 138.577 -1.30667 138.577 355.416 -261.125 -1.30667 -261.125 410.574 GPRESSURE: 44772500 405.936 71.4295 -57.214 -51.8265 392.897 -264.448 -55.4859 -270.601 496.232 PRESSAVG: 44772500 -16.2321 -1.07483 -36.6174 -1.07483 60.5456 15.9196 -36.6174 15.9196 -18.646 GPRESSAVG: 44772500 -15.8866 -0.734381 -36.8872 -1.82807 61.1385 15.6248 -36.0634 14.0273 -18.3873 TIMING: 44772500 CPU: 58891.3, 0.00968681/step Wall: 58891.3, 0.00968681/step, 14.0661 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44772500 1938.6325 10501.6632 6920.0230 88.3549 -81321.9742 574.0866 0.0000 0.0000 24584.9642 -36714.2497 312.4289 -61299.2139 -36535.4853 310.9330 401.1244 431.6881 351073.1012 8.5558 8.9548 PRESSURE: 44773000 291.898 12.4626 -10.2121 12.4626 587.325 39.1842 -10.2121 39.1842 487.034 GPRESSURE: 44773000 368.303 13.4409 -49.8305 17.5646 562.942 -8.64152 -17.9195 146.916 452.365 PRESSAVG: 44773000 -11.412 -9.77543 22.1558 -9.77543 2.6848 -26.1852 22.1558 -26.1852 -6.54504 GPRESSAVG: 44773000 -12.5192 -9.68813 22.4511 -9.73126 2.47651 -26.6055 21.6691 -24.7611 -6.60873 TIMING: 44773000 CPU: 58896.1, 0.00971228/step Wall: 58896.1, 0.00971228/step, 14.1017 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44773000 1880.3597 10584.9573 6914.9778 89.8456 -81206.1828 662.5766 0.0000 0.0000 24916.1828 -36157.2830 316.6381 -61073.4658 -35984.9660 312.3720 455.4189 461.2031 350925.5967 -5.0908 -5.5505 PRESSURE: 44773500 -261.766 -186.031 143.333 -186.031 37.7427 -402.119 143.333 -402.119 -38.4908 GPRESSURE: 44773500 -220.861 -178.614 156.34 -98.0416 172.368 -419.14 -126.91 -61.8785 -88.5419 PRESSAVG: 44773500 -111.497 7.40045 28.4092 7.40045 88.1955 -15.6989 28.4092 -15.6989 -7.96381 GPRESSAVG: 44773500 -111.751 8.76194 27.4172 8.73256 90.3442 -17.9372 26.9104 -14.0333 -6.23439 TIMING: 44773500 CPU: 58901, 0.00965139/step Wall: 58901, 0.00965139/step, 14.0119 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44773500 1877.4740 10553.0684 6884.2099 89.7136 -81299.6645 599.3495 0.0000 0.0000 24434.9591 -36860.8899 310.5226 -61295.8490 -36675.4869 312.2638 -87.5049 -45.6783 350232.3912 -10.4218 -9.2137 LDB: ============= START OF LOAD BALANCING ============== 58905.1 LDB: ============== END OF LOAD BALANCING =============== 58905.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58905.1 LDB: ============= START OF LOAD BALANCING ============== 58905.5 LDB: Largest compute 782 load 0.041159 is 12.4% of average load 0.331113 LDB: Average compute 0.012488 is 3.8% of average load 0.331113 LDB: TIME 58905.5 LOAD: AVG 0.331113 MAX 0.35541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58905.5 LOAD: AVG 0.331113 MAX 0.35541 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58905.5 LOAD: AVG 0.331113 MAX 0.349803 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58905.5 LDB: =============== DONE WITH MIGRATION ================ 58905.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44774000 -42.6167 92.1819 -251.208 92.1819 -281.865 0.392299 -251.208 0.392299 17.4892 GPRESSURE: 44774000 -61.8178 167.135 -120.979 78.7424 -200.077 -104.491 -201.85 200.487 30.5095 PRESSAVG: 44774000 -27.2046 2.02546 3.66953 2.02546 32.2086 -24.1502 3.66953 -24.1502 7.3576 GPRESSAVG: 44774000 -26.4709 2.69446 5.05748 1.54066 31.3617 -23.928 3.46546 -23.2314 9.30265 TIMING: 44774000 CPU: 58905.8, 0.00972404/step Wall: 58905.8, 0.00972404/step, 14.1161 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44774000 1942.8108 10634.7767 6920.6667 101.3081 -81366.4135 599.3930 0.0000 0.0000 24305.3061 -36862.1522 308.8750 -61167.4582 -36683.3463 311.3318 -102.3307 -77.1283 350424.1238 4.1205 4.7312 PRESSURE: 44774500 89.1552 122.783 459.804 122.783 343.502 -441.991 459.804 -441.991 112.318 GPRESSURE: 44774500 73.173 -63.1446 378.766 228.935 473.172 -318.237 388.98 -382.256 174.743 PRESSAVG: 44774500 -52.8269 -2.07906 1.57334 -2.07906 -5.40013 -48.9437 1.57334 -48.9437 12.8877 GPRESSAVG: 44774500 -51.0533 -1.62595 0.699185 -2.89724 -6.83229 -49.9744 2.6951 -50.1392 12.0043 TIMING: 44774500 CPU: 58910.7, 0.00966662/step Wall: 58910.7, 0.00966662/step, 14.0314 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44774500 1915.6487 10491.4774 6876.7593 99.8956 -81577.3248 651.4642 0.0000 0.0000 24694.3188 -36847.7607 313.8186 -61542.0795 -36668.2316 311.4226 181.6583 240.3625 349839.4761 -15.1131 -15.2938 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 489.601 180.652 -407.712 180.652 295.448 -408.26 -407.712 -408.26 551.626 GPRESSURE: 44775000 479.848 142.629 -488.89 6.37656 461.766 -323.753 -370.707 -346.743 459.762 PRESSAVG: 44775000 -24.6529 18.9964 55.3531 18.9964 63.9728 -62.4103 55.3531 -62.4103 6.47602 GPRESSAVG: 44775000 -24.4835 18.8323 54.4687 18.3538 61.365 -63.0099 56.0803 -61.7798 5.95214 TIMING: 44775000 CPU: 58915.5, 0.00965138/step Wall: 58915.5, 0.00965138/step, 14.0079 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44775000 1876.0401 10538.8537 6939.4904 86.0470 -81661.1704 802.9450 0.0000 0.0000 24322.1739 -37095.6203 309.0894 -61417.7941 -36914.6583 311.0183 445.5585 467.1253 350468.6974 15.2653 14.2779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44775000 LDB: ============= START OF LOAD BALANCING ============== 58920.6 LDB: ============== END OF LOAD BALANCING =============== 58920.6 LDB: =============== DONE WITH MIGRATION ================ 58920.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58921 LDB: Largest compute 2527 load 0.045455 is 13.7% of average load 0.331717 LDB: Average compute 0.012487 is 3.8% of average load 0.331717 LDB: TIME 58921 LOAD: AVG 0.331717 MAX 0.352544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58921 LOAD: AVG 0.331717 MAX 0.352544 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58921 LOAD: AVG 0.331717 MAX 0.351253 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58921 LDB: =============== DONE WITH MIGRATION ================ 58921 Info: useSync: 1 useProxySync: 0 PRESSURE: 44775500 48.9588 -18.9334 174.723 -18.9334 5.59317 238.243 174.723 238.243 279.599 GPRESSURE: 44775500 -17.9982 -72.918 230.197 -117.194 209.734 123.223 130.082 171.947 220.82 PRESSAVG: 44775500 -17.9763 -21.7872 4.71062 -21.7872 33.2567 -80.5835 4.71062 -80.5835 20.4435 GPRESSAVG: 44775500 -19.0424 -22.1379 6.01096 -22.4929 33.1716 -80.3181 5.40223 -81.6779 19.9476 TIMING: 44775500 CPU: 58920.3, 0.00971676/step Wall: 58920.3, 0.00971676/step, 14.1014 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44775500 1985.2193 10588.9554 6929.7283 90.1720 -81615.3226 577.6402 0.0000 0.0000 24345.2867 -37098.3206 309.3831 -61443.6074 -36926.9342 310.5292 111.3835 137.5186 349818.6734 11.9080 11.3590 PRESSURE: 44776000 133.385 124.934 -99.5971 124.934 -177.253 -174.11 -99.5971 -174.11 256.859 GPRESSURE: 44776000 144.46 195.068 -5.25895 223.798 -70.1551 -120.371 82.9117 -170.644 218.47 PRESSAVG: 44776000 -23.4546 11.1377 43.9332 11.1377 2.66249 -37.0123 43.9332 -37.0123 -46.9915 GPRESSAVG: 44776000 -23.7307 11.1543 44.2162 10.5794 2.61005 -35.4214 42.5755 -37.0614 -47.4436 TIMING: 44776000 CPU: 58925.2, 0.00966514/step Wall: 58925.2, 0.00966514/step, 14.0252 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44776000 1876.8206 10489.6391 6834.2970 99.6400 -81709.3423 793.5610 0.0000 0.0000 24302.0649 -37313.3198 308.8338 -61615.3847 -37136.3403 309.2517 70.9967 97.5915 350786.9987 -22.5945 -22.8548 PRESSURE: 44776500 -67.7233 83.8716 -221.21 83.8716 -91.5102 73.1786 -221.21 73.1786 -10.7054 GPRESSURE: 44776500 -121.485 58.1421 -178.174 157.711 27.1757 69.2828 -67.9268 42.713 -10.964 PRESSAVG: 44776500 -34.5098 39.7152 13.2271 39.7152 25.9696 17.9115 13.2271 17.9115 -13.9879 GPRESSAVG: 44776500 -33.9459 39.5478 11.6813 39.476 26.0823 19.6107 11.7986 17.6194 -15.3541 TIMING: 44776500 CPU: 58930, 0.0097014/step Wall: 58930, 0.0097014/step, 14.0765 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44776500 1944.0724 10353.2271 6867.1197 82.6355 -81424.5561 581.7306 0.0000 0.0000 24478.8875 -37116.8833 311.0809 -61595.7707 -36929.0955 309.2522 -56.6463 -35.0912 351073.8952 -7.5094 -7.7392 LDB: ============= START OF LOAD BALANCING ============== 58936.1 LDB: ============== END OF LOAD BALANCING =============== 58936.1 LDB: =============== DONE WITH MIGRATION ================ 58936.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58936.5 LDB: Largest compute 2514 load 0.047451 is 14.4% of average load 0.329812 LDB: Average compute 0.012458 is 3.8% of average load 0.329812 LDB: TIME 58936.5 LOAD: AVG 0.329812 MAX 0.360696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58936.5 LOAD: AVG 0.329812 MAX 0.360696 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58936.5 LOAD: AVG 0.329812 MAX 0.348463 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58936.5 LDB: =============== DONE WITH MIGRATION ================ 58936.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44777000 25.9624 -8.74635 -194.48 -8.74635 713.668 -100.929 -194.48 -100.929 613.566 GPRESSURE: 44777000 215.315 -39.6649 -288.106 134.068 511.803 -164.685 -249.928 134.946 660.852 PRESSAVG: 44777000 -55.6843 -41.0308 -72.9061 -41.0308 59.3492 67.6509 -72.9061 67.6509 42.9902 GPRESSAVG: 44777000 -56.3902 -41.9831 -74.2041 -40.1233 60.4533 68.4771 -72.9198 68.0594 43.9888 TIMING: 44777000 CPU: 58934.9, 0.00976863/step Wall: 58934.9, 0.00976863/step, 14.1727 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44777000 1901.9784 10430.2594 6880.2132 83.7857 -81378.5691 655.1330 0.0000 0.0000 24305.6105 -37121.5890 308.8789 -61427.1995 -36940.7694 308.8006 451.0656 462.6566 350419.7340 15.5517 16.0173 PRESSURE: 44777500 592.955 279.617 51.5372 279.617 564.785 173.252 51.5372 173.252 -279.229 GPRESSURE: 44777500 593.374 37.0338 150.523 335.594 495.574 216.563 34.4883 47.5209 -182.95 PRESSAVG: 44777500 -47.6186 14.509 -44.9986 14.509 3.64911 -19.7882 -44.9986 -19.7882 -42.5258 GPRESSAVG: 44777500 -45.9722 13.5213 -44.0883 15.7095 1.74171 -21.5735 -44.6473 -21.6392 -41.7458 TIMING: 44777500 CPU: 58939.8, 0.00971688/step Wall: 58939.8, 0.00971688/step, 14.0962 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44777500 1885.3802 10382.6456 6892.3423 90.2302 -81609.0508 757.6782 0.0000 0.0000 24472.0811 -37128.6933 310.9944 -61600.7744 -36955.6125 310.0905 292.8368 301.9991 349456.6391 -28.8318 -28.6588 PRESSURE: 44778000 181.514 -214.902 -143.368 -214.902 -335.86 34.6683 -143.368 34.6683 18.1683 GPRESSURE: 44778000 176.595 -441.252 -232.015 -318.552 -252.707 -4.29062 -178.729 -95.8164 -69.3586 PRESSAVG: 44778000 -5.81707 -13.3247 -46.164 -13.3247 6.09252 -12.7899 -46.164 -12.7899 17.5271 GPRESSAVG: 44778000 -6.47579 -15.3006 -44.7473 -11.8806 4.23695 -13.7082 -45.6032 -11.441 15.5567 TIMING: 44778000 CPU: 58944.6, 0.00965731/step Wall: 58944.6, 0.00965731/step, 14.0085 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44778000 1932.5474 10386.1134 6902.2431 89.9354 -81563.3642 823.2353 0.0000 0.0000 24272.0305 -37157.2591 308.4521 -61429.2896 -36985.8343 309.2985 -45.3926 -48.4902 350045.2360 5.9342 4.4393 PRESSURE: 44778500 -47.8848 10.9424 112.313 10.9424 -299.088 206.519 112.313 206.519 360.213 GPRESSURE: 44778500 -107.383 -16.5647 -61.6493 132.592 -208.194 75.6827 11.5763 225.939 350.909 PRESSAVG: 44778500 10.4794 -42.1917 -74.7233 -42.1917 2.94866 -31.8376 -74.7233 -31.8376 -9.16769 GPRESSAVG: 44778500 8.50303 -44.6004 -74.6782 -42.0416 4.1605 -29.4409 -75.4292 -31.6342 -8.12528 TIMING: 44778500 CPU: 58949.4, 0.00964488/step Wall: 58949.4, 0.00964488/step, 13.9891 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44778500 1905.7767 10408.7550 6895.6210 86.6876 -81401.3707 660.2750 0.0000 0.0000 24384.6274 -37059.6280 309.8830 -61444.2554 -36883.1452 309.2854 4.4136 11.7772 350263.4440 1.4201 1.5128 LDB: ============= START OF LOAD BALANCING ============== 58951.6 LDB: ============== END OF LOAD BALANCING =============== 58951.6 LDB: =============== DONE WITH MIGRATION ================ 58951.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58952 LDB: Largest compute 100 load 0.041375 is 12.5% of average load 0.329782 LDB: Average compute 0.012441 is 3.8% of average load 0.329782 LDB: TIME 58952 LOAD: AVG 0.329782 MAX 0.357658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58952 LOAD: AVG 0.329782 MAX 0.357658 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58952 LOAD: AVG 0.329782 MAX 0.348546 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58952 LDB: =============== DONE WITH MIGRATION ================ 58952 Info: useSync: 1 useProxySync: 0 PRESSURE: 44779000 21.0417 -118.681 -9.32944 -118.681 -343.79 -308.311 -9.32944 -308.311 117.759 GPRESSURE: 44779000 29.8742 -72.4804 123.028 -37.662 -360.478 -261.234 -40.8157 -202.845 176.441 PRESSAVG: 44779000 16.4138 -3.03679 -35.1851 -3.03679 -19.2665 -10.3825 -35.1851 -10.3825 17.2246 GPRESSAVG: 44779000 17.4414 -3.92163 -35.1086 -1.42298 -20.8812 -10.0294 -34.8274 -10.4242 16.7304 TIMING: 44779000 CPU: 58954.3, 0.00969817/step Wall: 58954.3, 0.00969817/step, 14.065 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44779000 1874.3432 10337.7809 6909.1600 97.4325 -81129.7445 646.1168 0.0000 0.0000 24430.3159 -36834.5952 310.4636 -61264.9111 -36656.3922 309.6558 -68.3296 -51.3877 350925.3815 4.7906 4.4302 PRESSURE: 44779500 -550.724 91.2748 -521.771 91.2748 -440.535 -16.7821 -521.771 -16.7821 107.957 GPRESSURE: 44779500 -569.387 11.4652 -149.621 202.485 -324.9 8.94815 -307.061 87.865 67.2536 PRESSAVG: 44779500 76.1257 -10.3494 -32.6925 -10.3494 -46.4378 -10.625 -32.6925 -10.625 -17.2429 GPRESSAVG: 44779500 77.0005 -8.43748 -31.3313 -11.7903 -47.1865 -12.6456 -34.4189 -10.7738 -16.9775 TIMING: 44779500 CPU: 58959.1, 0.00964215/step Wall: 58959.1, 0.00964215/step, 13.9825 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44779500 1869.9575 10414.5754 6883.0417 97.0966 -81247.0778 563.8424 0.0000 0.0000 24518.1828 -36900.3815 311.5803 -61418.5642 -36721.8671 310.2452 -294.4342 -275.6778 351135.3860 4.1483 4.2789 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 -141.333 8.74859 295.12 8.74859 -581.013 21.2924 295.12 21.2924 -70.0396 GPRESSURE: 44780000 -35.2124 219.301 323.005 23.9718 -651.632 59.9266 233.104 -75.148 24.3494 PRESSAVG: 44780000 -29.4239 2.03855 -5.34094 2.03855 -38.3665 7.10571 -5.34094 7.10571 22.469 GPRESSAVG: 44780000 -28.4718 4.0669 -5.92428 2.39182 -38.9616 9.18821 -5.94605 7.55106 23.8689 TIMING: 44780000 CPU: 58963.9, 0.00968635/step Wall: 58963.9, 0.00968635/step, 14.0452 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44780000 1900.2813 10471.2239 6946.7627 71.0616 -81439.2211 494.6015 0.0000 0.0000 24463.9779 -37091.3121 310.8914 -61555.2900 -36913.4004 309.4701 -264.1287 -220.8316 352091.7352 -15.1071 -14.5215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44780000 LDB: ============= START OF LOAD BALANCING ============== 58967.1 LDB: ============== END OF LOAD BALANCING =============== 58967.1 LDB: =============== DONE WITH MIGRATION ================ 58967.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58967.5 LDB: Largest compute 2514 load 0.043427 is 13.2% of average load 0.329384 LDB: Average compute 0.012464 is 3.8% of average load 0.329384 LDB: TIME 58967.5 LOAD: AVG 0.329384 MAX 0.362031 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58967.5 LOAD: AVG 0.329384 MAX 0.362031 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58967.5 LOAD: AVG 0.329384 MAX 0.348202 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58967.5 LDB: =============== DONE WITH MIGRATION ================ 58967.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44780500 742.12 60.5471 -325.52 60.5471 257.56 38.704 -325.52 38.704 209.302 GPRESSURE: 44780500 795.777 -110.166 -342.685 -14.7053 310.467 39.6255 -154.246 -5.1868 212.409 PRESSAVG: 44780500 -10.0894 3.06343 -10.6179 3.06343 0.599661 -30.2314 -10.6179 -30.2314 -19.6546 GPRESSAVG: 44780500 -9.5327 1.73855 -9.17791 1.49761 0.137602 -29.8404 -10.0418 -29.7231 -19.6655 TIMING: 44780500 CPU: 58968.8, 0.00970341/step Wall: 58968.8, 0.00970341/step, 14.0686 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44780500 1930.1154 10384.9311 6880.6416 95.4992 -81283.9686 653.7279 0.0000 0.0000 24351.5873 -36987.4660 309.4631 -61339.0533 -36817.7195 309.1952 402.9936 439.5512 349924.2865 -9.7148 -9.6868 PRESSURE: 44781000 -6.20573 107.067 337.528 107.067 -668.196 -161.735 337.528 -161.735 210.511 GPRESSURE: 44781000 -40.8237 14.4851 359.215 183.203 -558.671 -184.031 281.193 -57.1655 203.916 PRESSAVG: 44781000 -68.981 -2.74738 42.042 -2.74738 53.2946 -4.65147 42.042 -4.65147 -35.2715 GPRESSAVG: 44781000 -69.6002 -2.51824 41.8375 -3.72564 52.8295 -3.89402 41.2723 -7.47213 -34.3922 TIMING: 44781000 CPU: 58973.6, 0.00963868/step Wall: 58973.6, 0.00963868/step, 13.9734 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44781000 1907.0767 10525.1005 6924.3028 91.4603 -81350.2624 548.4105 0.0000 0.0000 24552.1516 -36801.7600 312.0119 -61353.9116 -36615.2392 311.0161 -154.6305 -131.8597 349990.8760 -16.9860 -17.0543 PRESSURE: 44781500 -645.114 -217.77 -285.864 -217.77 -3.13346 -167.621 -285.864 -167.621 351.768 GPRESSURE: 44781500 -653.02 -228.392 -401.744 -276.704 70.1283 -167.694 -132.177 -161.528 312.409 PRESSAVG: 44781500 -12.6041 -22.9478 -3.68132 -22.9478 -24.4422 -69.4681 -3.68132 -69.4681 41.7526 GPRESSAVG: 44781500 -12.7217 -21.8481 -4.13898 -22.5496 -25.0059 -70.3984 -4.08332 -66.0101 40.9463 TIMING: 44781500 CPU: 58978.4, 0.00964554/step Wall: 58978.4, 0.00964554/step, 13.982 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44781500 1876.4064 10534.1175 6923.2611 93.7052 -81423.0478 465.8440 0.0000 0.0000 24478.2632 -37051.4503 311.0730 -61529.7135 -36863.9441 310.9759 -98.8265 -90.1608 349328.3574 1.5688 1.0729 LDB: ============= START OF LOAD BALANCING ============== 58982.6 LDB: ============== END OF LOAD BALANCING =============== 58982.6 LDB: =============== DONE WITH MIGRATION ================ 58982.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58983 LDB: Largest compute 2514 load 0.041090 is 12.5% of average load 0.329260 LDB: Average compute 0.012441 is 3.8% of average load 0.329260 LDB: TIME 58983 LOAD: AVG 0.32926 MAX 0.353105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58983 LOAD: AVG 0.32926 MAX 0.353105 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58983 LOAD: AVG 0.32926 MAX 0.348791 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58983 LDB: =============== DONE WITH MIGRATION ================ 58983 Info: useSync: 1 useProxySync: 0 PRESSURE: 44782000 92.2485 109.609 -72.3875 109.609 32.0039 -167.435 -72.3875 -167.435 -52.8476 GPRESSURE: 44782000 133.143 333.089 -118.893 58.6478 71.6388 -116.107 12.0586 -92.5299 -109.438 PRESSAVG: 44782000 -35.3134 -41.0065 24.405 -41.0065 19.9951 -44.2686 24.405 -44.2686 -10.6269 GPRESSAVG: 44782000 -33.7883 -41.566 25.4487 -40.3706 19.1819 -45.0732 24.2429 -45.3367 -10.799 TIMING: 44782000 CPU: 58983.3, 0.0097539/step Wall: 58983.3, 0.0097539/step, 14.1377 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44782000 1849.8872 10460.4674 6867.1091 101.7369 -81746.4300 850.1155 0.0000 0.0000 24276.6403 -37340.4736 308.5107 -61617.1140 -37169.9738 308.9950 23.8016 31.7812 351106.3638 -8.6484 -8.4685 PRESSURE: 44782500 -168.73 -19.7578 101.299 -19.7578 124.831 -283.884 101.299 -283.884 -163.789 GPRESSURE: 44782500 -261.979 33.4149 43.1904 117.362 171.226 -189.558 37.9498 -209.64 -72.9619 PRESSAVG: 44782500 8.28241 14.9272 27.79 14.9272 -53.3494 -0.720874 27.79 -0.720874 -9.21775 GPRESSAVG: 44782500 8.41657 15.3127 27.6373 13.8176 -52.4812 0.683829 26.7296 -1.91346 -9.37164 TIMING: 44782500 CPU: 58988.1, 0.00967041/step Wall: 58988.1, 0.00967041/step, 14.0154 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44782500 1942.4041 10523.3412 6904.0300 82.1376 -81735.1448 707.2956 0.0000 0.0000 24415.5284 -37160.4079 310.2757 -61575.9363 -36990.2944 308.5846 -69.2296 -54.5714 350103.5946 -18.0949 -17.8121 PRESSURE: 44783000 -155.849 155.038 -145.754 155.038 32.1207 227.652 -145.754 227.652 -315.615 GPRESSURE: 44783000 -108.25 129.451 -105.918 -12.8199 -43.7149 197.86 -59.9838 274.422 -216.73 PRESSAVG: 44783000 -29.8759 -21.6679 -70.2024 -21.6679 6.79409 6.70801 -70.2024 6.70801 0.369942 GPRESSAVG: 44783000 -28.9814 -21.6054 -68.4522 -21.9781 7.6053 3.96277 -70.9948 6.50355 0.0517217 TIMING: 44783000 CPU: 58993, 0.0096627/step Wall: 58993, 0.0096627/step, 14.0029 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44783000 1948.1353 10355.1664 6918.7817 93.2010 -81234.0074 668.2863 0.0000 0.0000 24437.4233 -36813.0135 310.5540 -61250.4367 -36634.2208 310.1799 -146.4479 -122.8981 351436.2395 -7.5706 -7.1081 LDB: ============= START OF LOAD BALANCING ============== 58998.1 LDB: ============== END OF LOAD BALANCING =============== 58998.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58998.1 LDB: ============= START OF LOAD BALANCING ============== 58998.5 LDB: Largest compute 2514 load 0.043138 is 13.1% of average load 0.329098 LDB: Average compute 0.012393 is 3.8% of average load 0.329098 LDB: TIME 58998.5 LOAD: AVG 0.329098 MAX 0.360998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 58998.5 LOAD: AVG 0.329098 MAX 0.360998 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 58998.5 LOAD: AVG 0.329098 MAX 0.348441 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 58998.5 LDB: =============== DONE WITH MIGRATION ================ 58998.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44783500 378.948 -66.2273 -275.969 -66.2273 -112.761 202.993 -275.969 202.993 -89.0516 GPRESSURE: 44783500 334.455 6.6402 -271.704 -10.0994 30.3424 204.617 -214.371 94.8953 -104.747 PRESSAVG: 44783500 4.38861 -27.2735 -33.2156 -27.2735 -63.2002 54.4328 -33.2156 54.4328 -29.6927 GPRESSAVG: 44783500 4.96579 -26.6658 -35.0068 -26.8579 -63.3468 53.9746 -32.8032 56.1084 -30.2553 TIMING: 44783500 CPU: 58997.8, 0.00974373/step Wall: 58997.8, 0.00974373/step, 14.1189 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44783500 1922.5683 10478.4162 6870.6605 85.9425 -81214.6076 627.3469 0.0000 0.0000 24560.3824 -36669.2909 312.1165 -61229.6733 -36499.4821 310.8858 59.0453 86.6836 351793.3239 -29.5015 -29.5454 PRESSURE: 44784000 103.247 -276.228 -199.13 -276.228 509.618 189.595 -199.13 189.595 -273.027 GPRESSURE: 44784000 84.2608 -247.975 -109.04 -111.547 489.553 -26.2929 -99.7577 235.566 -226.931 PRESSAVG: 44784000 25.55 2.01664 17.9648 2.01664 -3.35361 -8.67023 17.9648 -8.67023 -12.2197 GPRESSAVG: 44784000 25.932 0.295625 16.5609 0.927063 -1.99827 -8.7245 18.9048 -8.54906 -11.5346 TIMING: 44784000 CPU: 59002.7, 0.00965103/step Wall: 59002.7, 0.00965103/step, 13.9833 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44784000 1918.5962 10393.5831 6862.6691 87.6390 -81266.0762 478.4908 0.0000 0.0000 24510.5933 -37014.5047 311.4838 -61525.0980 -36833.7754 310.9991 113.2793 115.6278 350484.2364 3.3255 4.1331 PRESSURE: 44784500 -431.994 241.568 -99.2271 241.568 -67.6811 182.516 -99.2271 182.516 -178.763 GPRESSURE: 44784500 -284.352 182.708 -122.996 234.613 -24.383 323.253 35.8328 92.1019 -258.528 PRESSAVG: 44784500 48.8678 0.27825 7.0976 0.27825 5.16664 -34.9158 7.0976 -34.9158 7.91415 GPRESSAVG: 44784500 47.7328 0.352217 7.9821 1.24767 5.55115 -35.1098 7.58936 -34.7759 8.66697 TIMING: 44784500 CPU: 59007.5, 0.0096898/step Wall: 59007.5, 0.0096898/step, 14.0381 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44784500 1932.6798 10331.8616 6889.4881 95.9876 -81469.0409 540.6750 0.0000 0.0000 24212.7092 -37465.6397 307.6983 -61678.3489 -37280.0404 309.5551 -226.1458 -189.0877 350820.7153 20.6495 20.6503 LDB: ============= START OF LOAD BALANCING ============== 59013.6 LDB: ============== END OF LOAD BALANCING =============== 59013.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59013.6 LDB: ============= START OF LOAD BALANCING ============== 59014 LDB: Largest compute 2514 load 0.042994 is 13.1% of average load 0.328536 LDB: Average compute 0.012464 is 3.8% of average load 0.328536 LDB: TIME 59014 LOAD: AVG 0.328536 MAX 0.351088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59014 LOAD: AVG 0.328536 MAX 0.351088 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59014 LOAD: AVG 0.328536 MAX 0.347815 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59014 LDB: =============== DONE WITH MIGRATION ================ 59014 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 352.893 -134.698 11.7098 -134.698 -253.323 24.0554 11.7098 24.0554 -97.4638 GPRESSURE: 44785000 329.946 -75.08 -62.2345 -147.106 -215.522 6.5396 -49.4166 -25.5283 -27.1132 PRESSAVG: 44785000 22.1154 -26.8141 -26.0353 -26.8141 -13.8081 13.4071 -26.0353 13.4071 -8.7515 GPRESSAVG: 44785000 20.6114 -26.3366 -25.306 -25.8214 -14.3016 13.1823 -26.2224 14.3555 -7.95164 TIMING: 44785000 CPU: 59012.4, 0.00974887/step Wall: 59012.4, 0.00974887/step, 14.1223 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44785000 1870.0636 10349.9171 6869.1871 94.4116 -81416.9074 797.4922 0.0000 0.0000 24110.5840 -37325.2517 306.4004 -61435.8357 -37155.0602 308.4187 0.7018 29.1039 350315.0957 -0.1481 -0.5473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44785000 PRESSURE: 44785500 -243.046 65.4468 94.8428 65.4468 -395.335 -160.93 94.8428 -160.93 -13.9716 GPRESSURE: 44785500 -176.997 227.499 194.866 -35.3979 -394.774 -175.333 -175.722 -186.162 -55.7398 PRESSAVG: 44785500 87.3062 32.0882 28.0822 32.0882 -4.20981 -40.5324 28.0822 -40.5324 -18.9017 GPRESSAVG: 44785500 88.3793 32.7378 28.2262 31.8865 -5.7614 -39.0166 28.7341 -39.6632 -18.9852 TIMING: 44785500 CPU: 59017.2, 0.00969705/step Wall: 59017.2, 0.00969705/step, 14.0459 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44785500 1885.6503 10397.2102 6921.9695 100.2286 -81433.6802 742.5584 0.0000 0.0000 24322.8970 -37063.1662 309.0985 -61386.0632 -36893.4498 309.1774 -217.4509 -209.1703 351428.8872 21.3982 21.2109 PRESSURE: 44786000 127.167 -38.3705 -166.865 -38.3705 -65.7648 100.043 -166.865 100.043 -188.076 GPRESSURE: 44786000 60.6586 26.4045 -158.963 24.1414 31.1982 121.074 27.6891 55.4678 -129.791 PRESSAVG: 44786000 70.1497 68.4046 7.17126 68.4046 -35.6288 -13.3724 7.17126 -13.3724 -28.5927 GPRESSAVG: 44786000 68.8749 69.2041 7.77971 68.743 -34.1279 -12.6536 7.74134 -13.8529 -28.3956 TIMING: 44786000 CPU: 59022, 0.00960823/step Wall: 59022, 0.00960824/step, 13.9159 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44786000 1907.9071 10372.8144 6869.0645 87.5035 -81322.8041 764.9632 0.0000 0.0000 24274.8517 -37045.6997 308.4880 -61320.5514 -36863.1332 309.9440 -42.2244 -12.6449 351662.5238 1.9761 2.1171 PRESSURE: 44786500 482.067 -164.728 83.7261 -164.728 337.857 196.197 83.7261 196.197 802.061 GPRESSURE: 44786500 491.93 -202.221 -6.53467 -218.448 463.411 50.5124 126.788 196.503 691.105 PRESSAVG: 44786500 45.7213 31.4659 -48.9106 31.4659 -42.9423 13.2926 -48.9106 13.2926 -15.3418 GPRESSAVG: 44786500 44.8266 32.1061 -50.1069 32.9621 -44.0838 12.5249 -49.3866 14.3572 -16.1082 TIMING: 44786500 CPU: 59026.9, 0.00966178/step Wall: 59026.9, 0.00966178/step, 13.9921 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44786500 1894.2708 10356.7209 6891.4853 91.7111 -81245.3243 631.3992 0.0000 0.0000 24386.0062 -36993.7309 309.9005 -61379.7370 -36813.4644 310.2116 540.6617 548.8151 350696.6708 -4.1876 -5.1218 LDB: ============= START OF LOAD BALANCING ============== 59029.1 LDB: ============== END OF LOAD BALANCING =============== 59029.1 LDB: =============== DONE WITH MIGRATION ================ 59029.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59029.5 LDB: Largest compute 2527 load 0.043447 is 13.2% of average load 0.329228 LDB: Average compute 0.012438 is 3.8% of average load 0.329228 LDB: TIME 59029.5 LOAD: AVG 0.329228 MAX 0.353253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59029.5 LOAD: AVG 0.329228 MAX 0.353253 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59029.5 LOAD: AVG 0.329228 MAX 0.348334 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59029.5 LDB: =============== DONE WITH MIGRATION ================ 59029.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44787000 -289.689 35.2562 148.167 35.2562 -354.513 219.268 148.167 219.268 -307.683 GPRESSURE: 44787000 -327.191 -64.5749 169.274 -137.141 -337.337 184.046 211.902 33.5172 -260.637 PRESSAVG: 44787000 -11.6566 -18.7439 24.0372 -18.7439 6.1003 -4.82794 24.0372 -4.82794 -5.64705 GPRESSAVG: 44787000 -11.7813 -19.2058 23.4254 -19.1671 5.88378 -3.26335 23.4061 -6.09796 -5.69702 TIMING: 44787000 CPU: 59031.7, 0.00969726/step Wall: 59031.7, 0.00969726/step, 14.0422 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44787000 1902.0087 10388.6094 6948.5976 97.0156 -81081.8717 486.6703 0.0000 0.0000 24397.4097 -36861.5604 310.0455 -61258.9701 -36675.7868 309.3557 -317.2951 -308.3884 352942.8960 -3.7345 -3.8649 PRESSURE: 44787500 -520.892 176.063 -25.7527 176.063 -43.5476 -5.37046 -25.7527 -5.37046 97.0037 GPRESSURE: 44787500 -402.049 107.141 -22.4384 201.434 -49.4697 -76.6148 -66.3196 -163.318 80.9933 PRESSAVG: 44787500 31.1367 7.32906 4.55509 7.32906 -24.4574 -18.2904 4.55509 -18.2904 -8.33809 GPRESSAVG: 44787500 31.3825 9.59897 4.12119 4.43368 -22.5818 -18.7779 4.99906 -17.1499 -8.68554 TIMING: 44787500 CPU: 59036.6, 0.0097204/step Wall: 59036.6, 0.0097204/step, 14.0743 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44787500 1966.3198 10310.5561 6895.6872 82.0464 -81800.8114 910.0897 0.0000 0.0000 24605.9901 -37030.1220 312.6961 -61636.1121 -36842.7015 309.9253 -155.8121 -123.5083 351452.5150 -0.5529 0.0384 PRESSURE: 44788000 -373.815 -52.4471 125.341 -52.4471 165.173 229.956 125.341 229.956 -497.12 GPRESSURE: 44788000 -97.1021 -18.9743 86.9681 89.533 -50.3634 243.41 143.555 -152.403 -435.564 PRESSAVG: 44788000 28.641 38.3101 19.5359 38.3101 38.848 5.79763 19.5359 5.79763 -0.340155 GPRESSAVG: 44788000 27.8847 37.6258 19.9172 40.4068 37.5325 5.69759 20.9805 5.63109 -0.338111 TIMING: 44788000 CPU: 59041.4, 0.00968138/step Wall: 59041.4, 0.00968138/step, 14.0165 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44788000 1952.0731 10445.5519 6925.2460 92.6753 -81681.2410 833.4893 0.0000 0.0000 24555.7225 -36876.4829 312.0573 -61432.2054 -36695.3060 311.2953 -235.2542 -194.3431 351353.2656 22.3830 21.6930 LDB: ============= START OF LOAD BALANCING ============== 59044.6 LDB: ============== END OF LOAD BALANCING =============== 59044.6 LDB: =============== DONE WITH MIGRATION ================ 59044.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59045 LDB: Largest compute 2514 load 0.043443 is 13.3% of average load 0.327777 LDB: Average compute 0.012397 is 3.8% of average load 0.327777 LDB: TIME 59045 LOAD: AVG 0.327777 MAX 0.362217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59045 LOAD: AVG 0.327777 MAX 0.362217 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59045 LOAD: AVG 0.327777 MAX 0.346974 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59045 LDB: =============== DONE WITH MIGRATION ================ 59045 Info: useSync: 1 useProxySync: 0 PRESSURE: 44788500 88.1016 49.1515 0.194068 49.1515 190.231 787.765 0.194068 787.765 -142.741 GPRESSURE: 44788500 72.967 11.6752 43.3034 107.557 139.193 714.391 162.027 452.058 -39.5261 PRESSAVG: 44788500 47.6498 73.2488 -7.94752 73.2488 -9.43019 25.7132 -7.94752 25.7132 -2.90618 GPRESSAVG: 44788500 46.7798 72.8514 -8.1227 72.4241 -9.32308 27.9039 -8.16544 26.0268 -3.13814 TIMING: 44788500 CPU: 59046.3, 0.0097455/step Wall: 59046.3, 0.0097455/step, 14.108 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44788500 1880.5172 10496.0178 6942.7526 80.1961 -81222.3406 573.5947 0.0000 0.0000 24540.6755 -36708.5867 311.8661 -61249.2622 -36536.9056 311.3531 45.1973 57.5446 351610.7035 11.7712 11.4395 PRESSURE: 44789000 -50.3375 280.984 -166.388 280.984 370.294 294.166 -166.388 294.166 -47.5952 GPRESSURE: 44789000 6.83715 269.537 -155.538 213.791 318.551 442.128 89.2583 -37.9262 6.08558 PRESSAVG: 44789000 65.4204 29.0238 23.9161 29.0238 -25.4422 41.122 23.9161 41.122 23.7528 GPRESSAVG: 44789000 63.9231 29.5332 25.1863 28.0837 -25.7777 39.466 25.39 40.5558 23.4032 TIMING: 44789000 CPU: 59051.2, 0.00970057/step Wall: 59051.2, 0.00970057/step, 14.0416 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44789000 1933.7635 10407.2249 6893.8986 94.3164 -81273.5569 700.7364 0.0000 0.0000 24299.3474 -36944.2697 308.7993 -61243.6170 -36779.2006 310.7165 90.7872 110.4914 350302.5771 21.2437 20.5162 PRESSURE: 44789500 360.697 68.0694 -67.7653 68.0694 -249.839 -19.2077 -67.7653 -19.2077 -85.275 GPRESSURE: 44789500 250.185 168.048 54.3663 -143.476 -81.8189 51.3608 -350.144 134.459 -83.883 PRESSAVG: 44789500 44.1846 68.2265 -10.4805 68.2265 -102.804 28.5221 -10.4805 28.5221 -22.5051 GPRESSAVG: 44789500 44.8619 68.4573 -9.70214 67.7159 -102.497 26.9098 -10.1696 32.0541 -21.5762 TIMING: 44789500 CPU: 59056, 0.00965013/step Wall: 59056, 0.00965013/step, 13.9672 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44789500 1827.3606 10440.6834 6917.7669 94.5019 -81655.0606 771.5222 0.0000 0.0000 24279.4379 -37323.7877 308.5463 -61603.2256 -37145.4703 309.6976 8.5278 28.1611 351417.4376 -27.0414 -26.4039 LDB: ============= START OF LOAD BALANCING ============== 59060.1 LDB: ============== END OF LOAD BALANCING =============== 59060.1 LDB: =============== DONE WITH MIGRATION ================ 59060.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59060.5 LDB: Largest compute 100 load 0.043582 is 13.3% of average load 0.328316 LDB: Average compute 0.012440 is 3.8% of average load 0.328316 LDB: TIME 59060.5 LOAD: AVG 0.328316 MAX 0.349297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59060.5 LOAD: AVG 0.328316 MAX 0.349297 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59060.5 LOAD: AVG 0.328316 MAX 0.347815 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59060.5 LDB: =============== DONE WITH MIGRATION ================ 59060.5 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 612.875 -179.327 -62.1548 -179.327 116.014 212.478 -62.1548 212.478 471.743 GPRESSURE: 44790000 572.809 -368.539 109.226 -308.951 208.459 265.515 -50.4757 245.509 487.233 PRESSAVG: 44790000 2.49543 -22.7203 -54.1637 -22.7203 14.0421 1.83946 -54.1637 1.83946 17.0531 GPRESSAVG: 44790000 2.50323 -24.0701 -54.1805 -21.495 13.3767 4.13172 -54.3594 2.2439 18.8063 TIMING: 44790000 CPU: 59060.8, 0.00972879/step Wall: 59060.8, 0.0097288/step, 14.0797 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44790000 1839.2973 10421.4474 6858.6185 88.9362 -81712.4135 741.9155 0.0000 0.0000 24396.3994 -37365.7993 310.0326 -61762.1987 -37187.2250 308.3808 400.2107 422.8334 350282.4512 11.1969 11.5621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44790000 PRESSURE: 44790500 -103.209 90.0206 -275.52 90.0206 244.56 -30.824 -275.52 -30.824 -337.589 GPRESSURE: 44790500 11.8431 212.223 -296.907 37.1869 249.543 -36.7362 -205.285 -182.7 -346.105 PRESSAVG: 44790500 5.30148 -2.03215 -40.0857 -2.03215 4.21954 -15.3651 -40.0857 -15.3651 8.37664 GPRESSAVG: 44790500 6.7097 -2.72836 -40.5766 -4.99881 4.2179 -14.7163 -41.283 -16.2736 9.00344 TIMING: 44790500 CPU: 59065.7, 0.00970651/step Wall: 59065.7, 0.00970651/step, 14.0461 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44790500 1902.4697 10371.4992 6877.2900 95.6602 -81501.8482 721.8967 0.0000 0.0000 24455.4107 -37077.6216 310.7825 -61533.0323 -36895.2782 309.4907 -65.4129 -28.2398 349083.5739 5.9659 6.6437 PRESSURE: 44791000 259.652 -16.5072 -65.0813 -16.5072 434.905 -241.334 -65.0813 -241.334 143.012 GPRESSURE: 44791000 348.642 108.055 -43.0234 -24.371 487.149 -394.315 -63.755 -73.2354 109.594 PRESSAVG: 44791000 56.736 -19.815 -95.5113 -19.815 -37.3828 -24.4439 -95.5113 -24.4439 24.9462 GPRESSAVG: 44791000 56.814 -20.8575 -95.8167 -20.9133 -38.0871 -23.8843 -92.6545 -24.1175 25.8358 TIMING: 44791000 CPU: 59070.6, 0.00974109/step Wall: 59070.6, 0.00974109/step, 14.0948 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44791000 1889.9004 10419.1596 6893.3563 85.5635 -81448.6586 516.5536 0.0000 0.0000 24518.4970 -37125.6282 311.5843 -61644.1252 -36946.0223 310.8925 279.1897 315.1283 349215.3695 14.7665 14.8542 LDB: ============= START OF LOAD BALANCING ============== 59075.7 LDB: ============== END OF LOAD BALANCING =============== 59075.7 LDB: =============== DONE WITH MIGRATION ================ 59075.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59076.1 LDB: Largest compute 133 load 0.043288 is 13.1% of average load 0.329909 LDB: Average compute 0.012479 is 3.8% of average load 0.329909 LDB: TIME 59076.1 LOAD: AVG 0.329909 MAX 0.356679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59076.1 LOAD: AVG 0.329909 MAX 0.356679 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59076.1 LOAD: AVG 0.329909 MAX 0.349263 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59076.1 LDB: =============== DONE WITH MIGRATION ================ 59076.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44791500 193.008 8.30525 -123.316 8.30525 2.19986 -44.8166 -123.316 -44.8166 389.548 GPRESSURE: 44791500 189.464 -51.2666 -179.362 -142.42 189.452 -27.4761 -29.5578 -16.9688 180.506 PRESSAVG: 44791500 35.1349 2.88335 -2.49918 2.88335 -70.4128 17.6953 -2.49918 17.6953 -5.90547 GPRESSAVG: 44791500 33.8347 1.99057 -2.09986 2.29044 -69.6309 19.0543 -5.29091 16.5355 -5.20636 TIMING: 44791500 CPU: 59075.5, 0.0097747/step Wall: 59075.5, 0.0097747/step, 14.1421 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44791500 1869.7064 10471.8033 6884.2521 96.7808 -81744.5510 811.7264 0.0000 0.0000 24409.2305 -37201.0514 310.1957 -61610.2819 -37026.5502 310.6826 194.9189 186.4739 349734.0384 -13.7278 -13.6675 PRESSURE: 44792000 -348.286 2.36491 171.057 2.36491 23.6384 184.7 171.057 184.7 -405.542 GPRESSURE: 44792000 -404.999 65.2554 231.817 157.904 101.835 293.573 163.576 74.7739 -393.569 PRESSAVG: 44792000 61.1796 -2.04628 -3.57934 -2.04628 4.53631 -15.5053 -3.57934 -15.5053 -4.36145 GPRESSAVG: 44792000 60.726 -2.988 -2.69074 -0.494504 2.54998 -16.1176 -4.1621 -14.9186 -4.72117 TIMING: 44792000 CPU: 59080.3, 0.00966931/step Wall: 59080.3, 0.00966931/step, 13.9883 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44792000 1924.6752 10404.6517 6851.4128 90.2292 -81850.9751 771.9046 0.0000 0.0000 24361.0719 -37447.0298 309.5837 -61808.1017 -37264.2016 309.1463 -243.3967 -232.2442 350115.9795 20.4515 19.5183 PRESSURE: 44792500 43.5273 184.783 345.356 184.783 422.056 -262.607 345.356 -262.607 7.52356 GPRESSURE: 44792500 150.803 154.598 395.242 165.022 341.19 -354.464 387.59 -138.887 22.0572 PRESSAVG: 44792500 40.5985 17.7978 57.3971 17.7978 -6.05296 -4.25842 57.3971 -4.25842 6.45271 GPRESSAVG: 44792500 40.3364 19.064 55.3012 16.4213 -7.63569 -4.12038 57.9795 -2.25049 5.99355 TIMING: 44792500 CPU: 59085.1, 0.00955744/step Wall: 59085.1, 0.00955743/step, 13.8251 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44792500 1938.3162 10370.5534 6885.0491 91.1363 -81528.8310 611.0486 0.0000 0.0000 24199.8080 -37432.9195 307.5343 -61632.7275 -37264.9144 307.8853 157.7021 171.3502 349784.8021 13.6661 12.8981 LDB: ============= START OF LOAD BALANCING ============== 59091.1 LDB: ============== END OF LOAD BALANCING =============== 59091.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59091.1 LDB: ============= START OF LOAD BALANCING ============== 59091.5 LDB: Largest compute 91 load 0.043149 is 13.1% of average load 0.329546 LDB: Average compute 0.012473 is 3.8% of average load 0.329546 LDB: TIME 59091.5 LOAD: AVG 0.329546 MAX 0.356064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59091.5 LOAD: AVG 0.329546 MAX 0.356064 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59091.5 LOAD: AVG 0.329546 MAX 0.348618 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59091.5 LDB: =============== DONE WITH MIGRATION ================ 59091.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44793000 176.477 126.215 -187.007 126.215 -54.4786 -191.334 -187.007 -191.334 -319.514 GPRESSURE: 44793000 29.0782 107.393 -264.865 102.511 96.8361 -169.834 -151.818 -187.883 -245.516 PRESSAVG: 44793000 10.2603 -1.60876 16.4975 -1.60876 -32.5174 -49.371 16.4975 -49.371 -24.9755 GPRESSAVG: 44793000 10.826 -1.48862 17.1623 -3.32148 -31.9924 -50.2997 17.2965 -50.7614 -24.5418 TIMING: 44793000 CPU: 59089.9, 0.00966757/step Wall: 59089.9, 0.00966757/step, 13.9831 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44793000 1924.7384 10399.3947 6891.7063 78.3014 -81226.8108 441.4393 0.0000 0.0000 24254.5032 -37236.7275 308.2294 -61491.2307 -37057.0113 308.5924 -65.8385 -39.8671 350930.4728 -15.7442 -15.2361 PRESSURE: 44793500 205.838 -307.812 -57.7155 -307.812 -633.555 -65.9842 -57.7155 -65.9842 317.357 GPRESSURE: 44793500 262.411 -282.452 -147.375 -216.155 -558.91 -59.9269 -87.1408 -156.241 219.097 PRESSAVG: 44793500 31.6604 -23.0071 -35.533 -23.0071 -64.0925 -4.84365 -35.533 -4.84365 -2.17965 GPRESSAVG: 44793500 31.6864 -23.5133 -35.8557 -20.6001 -63.3439 -4.19719 -36.0614 -4.09392 -0.192287 TIMING: 44793500 CPU: 59094.7, 0.00964178/step Wall: 59094.7, 0.00964178/step, 13.9444 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44793500 1902.8135 10534.8586 6900.5672 85.0072 -81370.8260 511.0124 0.0000 0.0000 24313.3108 -37123.2563 308.9767 -61436.5671 -36942.8802 310.0015 -36.7866 -25.8006 350364.6538 -11.5373 -10.6166 PRESSURE: 44794000 -75.1651 576.865 16.7184 576.865 -322.063 -283.93 16.7184 -283.93 178.174 GPRESSURE: 44794000 42.5279 538.086 89.4627 538.617 -319.835 -282.1 183.042 -190.414 158.501 PRESSAVG: 44794000 62.588 -0.0601826 -21.9559 -0.0601826 -55.954 -0.511997 -21.9559 -0.511997 12.7888 GPRESSAVG: 44794000 61.197 -0.295323 -22.1077 -0.934292 -55.0104 -0.0287614 -21.6544 -1.19548 11.3923 TIMING: 44794000 CPU: 59099.6, 0.00970996/step Wall: 59099.6, 0.00970996/step, 14.0417 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44794000 1877.5162 10379.3650 6876.5762 87.4351 -81531.3714 656.7065 0.0000 0.0000 24396.6910 -37257.0813 310.0363 -61653.7723 -37072.6387 310.2504 -73.0181 -39.6020 349537.9400 6.4743 5.8596 PRESSURE: 44794500 -199.591 -152.421 -42.4482 -152.421 408.408 -76.5593 -42.4482 -76.5593 254.553 GPRESSURE: 44794500 -94.2068 -260.514 7.51679 -221.194 298.728 -129.57 -271.872 59.5296 310.018 PRESSAVG: 44794500 123.727 29.8775 -19.0816 29.8775 -105.001 45.0667 -19.0816 45.0667 1.37222 GPRESSAVG: 44794500 122.903 29.6236 -18.7123 28.7275 -105.624 44.2534 -19.1036 44.9168 0.775575 TIMING: 44794500 CPU: 59104.4, 0.00973966/step Wall: 59104.4, 0.00973966/step, 14.0833 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44794500 1894.5515 10466.3744 6866.6919 84.3428 -81310.0036 667.4227 0.0000 0.0000 24340.2475 -36990.3728 309.3190 -61330.6203 -36810.5051 310.8671 154.4570 171.5129 350778.4038 6.6992 6.0180 LDB: ============= START OF LOAD BALANCING ============== 59106.6 LDB: ============== END OF LOAD BALANCING =============== 59106.6 LDB: =============== DONE WITH MIGRATION ================ 59106.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59107 LDB: Largest compute 100 load 0.041786 is 12.7% of average load 0.329183 LDB: Average compute 0.012470 is 3.8% of average load 0.329183 LDB: TIME 59107 LOAD: AVG 0.329183 MAX 0.36312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59107 LOAD: AVG 0.329183 MAX 0.36312 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59107 LOAD: AVG 0.329183 MAX 0.348228 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59107 LDB: =============== DONE WITH MIGRATION ================ 59107 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44795000 WRITING COORDINATES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44795000 283.972 274.589 154.831 274.589 -816.194 332.875 154.831 332.875 159.928 GPRESSURE: 44795000 174.056 30.0887 131.827 283.372 -590.913 233.376 124.875 330.905 169.764 PRESSAVG: 44795000 48.4435 -1.92662 -4.94091 -1.92662 -83.5 -20.6714 -4.94091 -20.6714 6.02393 GPRESSAVG: 44795000 46.4412 0.309233 -5.29676 -1.88004 -82.7691 -21.0762 -3.34628 -20.5478 5.77615 TIMING: 44795000 CPU: 59109.3, 0.00962767/step Wall: 59109.3, 0.00962767/step, 13.92 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44795000 1952.5898 10527.9127 6900.8453 94.8644 -81700.8212 666.7754 0.0000 0.0000 24553.7028 -37004.1309 312.0316 -61557.8336 -36814.5229 311.0574 -124.0980 -82.3643 350729.3008 -9.6775 -10.1839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44795000 PRESSURE: 44795500 -501.559 -91.0439 232.431 -91.0439 88.0932 342.267 232.431 342.267 -199.072 GPRESSURE: 44795500 -375.247 -34.3181 214.437 -38.4753 16.085 282.688 220.406 168.389 -160.762 PRESSAVG: 44795500 83.5581 38.2903 39.8451 38.2903 -74.5915 15.7608 39.8451 15.7608 0.730528 GPRESSAVG: 44795500 83.9171 38.2268 38.9144 36.9324 -75.3458 16.5743 39.0032 15.1857 -0.0964182 TIMING: 44795500 CPU: 59114.1, 0.00971111/step Wall: 59114.1, 0.00971111/step, 14.0393 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44795500 1896.2107 10524.6659 6875.8283 93.3365 -81504.5116 631.1754 0.0000 0.0000 24330.9489 -37152.3459 309.2009 -61483.2948 -36979.5725 310.7517 -204.1792 -173.3079 351187.0640 3.2324 2.8249 PRESSURE: 44796000 51.742 247.242 -252.104 247.242 -120.462 -34.5801 -252.104 -34.5801 -72.6309 GPRESSURE: 44796000 69.6621 320.747 -283.734 375.215 -31.8635 25.1805 -114.412 -187.957 -134.49 PRESSAVG: 44796000 19.7046 -17.0409 39.1164 -17.0409 -50.8621 -9.38575 39.1164 -9.38575 4.80279 GPRESSAVG: 44796000 20.0951 -19.0511 39.3488 -17.0993 -52.0383 -10.8993 37.9336 -8.61867 3.48248 TIMING: 44796000 CPU: 59119, 0.00975557/step Wall: 59119, 0.00975557/step, 14.1022 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44796000 1936.5353 10404.4728 6851.1490 97.3189 -81224.9227 500.2075 0.0000 0.0000 24299.1721 -37136.0671 308.7970 -61435.2392 -36951.7762 309.9597 -47.1169 -32.2305 349304.1566 -8.7849 -9.4869 LDB: ============= START OF LOAD BALANCING ============== 59122.1 LDB: ============== END OF LOAD BALANCING =============== 59122.1 LDB: =============== DONE WITH MIGRATION ================ 59122.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59122.5 LDB: Largest compute 78 load 0.044205 is 13.4% of average load 0.330595 LDB: Average compute 0.012504 is 3.8% of average load 0.330595 LDB: TIME 59122.5 LOAD: AVG 0.330595 MAX 0.367736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59122.5 LOAD: AVG 0.330595 MAX 0.367736 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59122.5 LOAD: AVG 0.330595 MAX 0.349894 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59122.5 LDB: =============== DONE WITH MIGRATION ================ 59122.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44796500 -634.339 207.083 125.72 207.083 -338.248 298.218 125.72 298.218 -57.5634 GPRESSURE: 44796500 -575.069 288.856 223.717 113.437 -265.187 244.768 178.897 320.785 -129.864 PRESSAVG: 44796500 -39.0401 19.444 -14.0305 19.444 24.6148 49.8898 -14.0305 49.8898 1.97388 GPRESSAVG: 44796500 -37.0474 20.7601 -15.2436 17.5298 23.4219 48.764 -14.6186 47.961 1.02977 TIMING: 44796500 CPU: 59123.9, 0.009759/step Wall: 59123.9, 0.009759/step, 14.1058 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44796500 1849.5691 10483.7732 6896.1861 85.3472 -81362.8123 597.2852 0.0000 0.0000 24307.3320 -37143.3196 308.9007 -61450.6516 -36968.0555 309.9280 -343.3836 -323.3734 350849.5322 -4.1505 -4.1986 PRESSURE: 44797000 11.3413 -61.7062 426.271 -61.7062 -42.986 35.6826 426.271 35.6826 61.6559 GPRESSURE: 44797000 123.606 17.1488 360.056 151.052 62.0229 187.329 266.947 -54.3324 -16.0223 PRESSAVG: 44797000 68.8909 19.1995 32.8895 19.1995 -6.82441 42.6028 32.8895 42.6028 5.79863 GPRESSAVG: 44797000 67.4941 17.1735 31.868 22.8492 -5.2439 41.0028 33.4904 44.1281 4.50604 TIMING: 44797000 CPU: 59128.8, 0.0098121/step Wall: 59128.8, 0.0098121/step, 14.1812 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44797000 1882.2294 10403.6950 6906.4608 88.1810 -81811.8999 817.7487 0.0000 0.0000 24478.5892 -37234.9956 311.0771 -61713.5848 -37049.2490 310.2927 10.0037 56.5355 350258.7424 22.6217 22.2521 PRESSURE: 44797500 -166.057 167.936 -53.7278 167.936 -255.815 18.8482 -53.7278 18.8482 -177.645 GPRESSURE: 44797500 -132.37 215.686 -70.6021 179.847 -117.949 -67.6905 13.5791 34.5431 -256.495 PRESSAVG: 44797500 10.6049 24.6767 18.602 24.6767 -23.567 55.2907 18.602 55.2907 4.45869 GPRESSAVG: 44797500 11.421 25.5392 19.3848 23.8224 -24.4322 56.0584 19.2733 54.58 4.10775 TIMING: 44797500 CPU: 59133.7, 0.00976185/step Wall: 59133.7, 0.00976185/step, 14.1072 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44797500 1919.6092 10233.9424 6895.4066 84.7604 -81427.4903 685.8487 0.0000 0.0000 24501.6933 -37106.2298 311.3707 -61607.9230 -36924.1090 310.3931 -199.8390 -168.9384 350711.7687 -2.8345 -2.9678 LDB: ============= START OF LOAD BALANCING ============== 59137.8 LDB: ============== END OF LOAD BALANCING =============== 59137.8 LDB: =============== DONE WITH MIGRATION ================ 59137.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59138.2 LDB: Largest compute 133 load 0.042187 is 12.8% of average load 0.328503 LDB: Average compute 0.012448 is 3.8% of average load 0.328503 LDB: TIME 59138.2 LOAD: AVG 0.328503 MAX 0.36442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59138.2 LOAD: AVG 0.328503 MAX 0.36442 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59138.2 LOAD: AVG 0.328503 MAX 0.347952 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59138.2 LDB: =============== DONE WITH MIGRATION ================ 59138.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44798000 304.418 -65.5536 123.254 -65.5536 57.9525 -16.8983 123.254 -16.8983 -228.124 GPRESSURE: 44798000 145.822 -82.9953 28.4323 -87.0591 271.476 158.904 46.6399 -69.4651 -255.366 PRESSAVG: 44798000 66.0747 -28.888 -32.4478 -28.888 -35.8855 37.2172 -32.4478 37.2172 9.6073 GPRESSAVG: 44798000 65.1301 -27.0162 -31.9914 -29.0185 -35.1156 38.1865 -33.0206 35.0711 8.30682 TIMING: 44798000 CPU: 59138.5, 0.00968814/step Wall: 59138.5, 0.00968815/step, 13.9994 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44798000 1921.7537 10399.1757 6895.3522 76.9184 -81356.8042 628.0118 0.0000 0.0000 24397.6809 -37037.9115 310.0489 -61435.5923 -36862.3958 309.6770 44.7489 53.9773 351490.6338 13.2655 12.7738 PRESSURE: 44798500 34.5756 262.772 143.71 262.772 480.567 140.654 143.71 140.654 109.548 GPRESSURE: 44798500 132.038 138.287 159.529 362.499 394.158 -97.4044 63.1758 215.062 184.881 PRESSAVG: 44798500 -22.6654 4.16726 -39.9317 4.16726 22.4185 17.9327 -39.9317 17.9327 33.7592 GPRESSAVG: 44798500 -23.6505 2.5639 -39.6592 5.47783 22.8121 15.5633 -40.2365 16.8931 32.8691 TIMING: 44798500 CPU: 59143.4, 0.00973148/step Wall: 59143.4, 0.00973148/step, 14.0606 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44798500 1884.4984 10397.0412 6921.8445 86.9039 -81123.0205 499.2695 0.0000 0.0000 24442.2589 -36891.2040 310.6154 -61333.4629 -36719.6024 310.6101 208.2302 237.0254 351011.6700 11.1708 10.6769 PRESSURE: 44799000 15.0314 -105.466 108.643 -105.466 272.861 49.9652 108.643 49.9652 -50.3712 GPRESSURE: 44799000 84.2906 113.977 -121.079 -39.0108 254.4 111.829 118.37 144.399 -50.8573 PRESSAVG: 44799000 -26.9227 48.9002 26.6811 48.9002 -21.1482 21.1504 26.6811 21.1504 -7.3135 GPRESSAVG: 44799000 -26.1099 48.3303 25.8641 49.8022 -22.3639 21.5048 29.3678 21.9635 -7.42808 TIMING: 44799000 CPU: 59148.2, 0.00973817/step Wall: 59148.2, 0.00973817/step, 14.069 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44799000 1885.4928 10317.6550 6924.7674 70.5788 -81298.2684 695.3701 0.0000 0.0000 24436.0423 -36968.3620 310.5364 -61404.4043 -36790.4246 311.3392 79.1737 95.9443 350205.9551 -18.4615 -18.6340 LDB: ============= START OF LOAD BALANCING ============== 59153.4 LDB: ============== END OF LOAD BALANCING =============== 59153.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59153.4 LDB: ============= START OF LOAD BALANCING ============== 59153.8 LDB: Largest compute 77 load 0.042494 is 12.9% of average load 0.328486 LDB: Average compute 0.012432 is 3.8% of average load 0.328486 LDB: TIME 59153.8 LOAD: AVG 0.328486 MAX 0.368252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59153.8 LOAD: AVG 0.328486 MAX 0.368252 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59153.8 LOAD: AVG 0.328486 MAX 0.34796 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59153.8 LDB: =============== DONE WITH MIGRATION ================ 59153.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44799500 -130.713 158.472 149.478 158.472 -94.7383 56.5451 149.478 56.5451 -164.17 GPRESSURE: 44799500 -89.9863 172.721 214.759 126.124 -146.239 208.063 106.223 167.67 -44.0247 PRESSAVG: 44799500 40.739 -6.58556 -1.39498 -6.58556 28.158 43.1263 -1.39498 43.1263 -0.0684719 GPRESSAVG: 44799500 41.2595 -5.61463 -2.17465 -6.48683 26.3587 42.263 -1.67039 44.5817 -0.630801 TIMING: 44799500 CPU: 59153.1, 0.00981607/step Wall: 59153.1, 0.00981607/step, 14.1801 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44799500 1951.8864 10502.6284 6889.0107 88.8424 -81183.4306 510.4275 0.0000 0.0000 24204.6289 -37036.0062 307.5956 -61240.6351 -36856.8785 310.0144 -129.8736 -93.4168 351495.0895 22.9428 22.3292 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 -560.552 -21.9722 63.4119 -21.9722 109.121 -79.8922 63.4119 -79.8922 -323.462 GPRESSURE: 44800000 -469.545 -29.6461 205.913 -12.9424 263.273 -294.509 194.652 -90.854 -476.367 PRESSAVG: 44800000 6.03915 3.50046 8.48973 3.50046 -29.3727 -10.1771 8.48973 -10.1771 -12.2006 GPRESSAVG: 44800000 5.70868 4.49781 9.05963 3.2345 -29.5977 -8.2813 8.05951 -8.54839 -12.9122 TIMING: 44800000 CPU: 59158, 0.00971046/step Wall: 59158, 0.00971046/step, 14.0262 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44800000 1986.8961 10490.6007 6893.3694 92.4155 -81365.6650 602.2918 0.0000 0.0000 24330.1879 -36969.9037 309.1912 -61300.0916 -36799.2577 310.5971 -258.2977 -227.5465 351435.8262 -11.8447 -12.2671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44800000 PRESSURE: 44800500 616.777 -212.086 -349.474 -212.086 251.769 1.23157 -349.474 1.23157 -73.5605 GPRESSURE: 44800500 601.015 -112.072 -296.524 -178.254 276.036 -56.4067 -67.4896 63.4846 -31.635 PRESSAVG: 44800500 28.2174 -40.1325 -6.38084 -40.1325 -44.4752 5.60885 -6.38084 5.60885 -7.19848 GPRESSAVG: 44800500 27.8588 -39.7885 -7.63484 -38.833 -42.0225 4.9382 -4.3085 4.86597 -7.60127 TIMING: 44800500 CPU: 59162.8, 0.00965418/step Wall: 59162.8, 0.00965418/step, 13.9436 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44800500 1874.7901 10444.0869 6899.6230 96.9684 -81421.0697 617.6462 0.0000 0.0000 24316.5266 -37171.4285 309.0176 -61487.9551 -36999.6081 309.8366 264.9950 281.8053 350780.1156 -7.8188 -7.2550 LDB: ============= START OF LOAD BALANCING ============== 59168.9 LDB: ============== END OF LOAD BALANCING =============== 59168.9 LDB: =============== DONE WITH MIGRATION ================ 59168.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59169.3 LDB: Largest compute 91 load 0.043457 is 13.2% of average load 0.329591 LDB: Average compute 0.012440 is 3.8% of average load 0.329591 LDB: TIME 59169.3 LOAD: AVG 0.329591 MAX 0.347619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59169.3 LOAD: AVG 0.329591 MAX 0.347619 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59169.3 LOAD: AVG 0.329591 MAX 0.347619 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59169.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59169.3 PRESSURE: 44801000 261.733 -176.967 72.3766 -176.967 -53.86 88.1072 72.3766 88.1072 -28.1496 GPRESSURE: 44801000 264.891 -331.932 -34.4985 -236.152 -39.761 94.0467 177.05 14.0308 -41.0017 PRESSAVG: 44801000 61.9392 36.9913 -44.2829 36.9913 -43.3713 -2.33365 -44.2829 -2.33365 7.94953 GPRESSAVG: 44801000 60.956 35.2683 -45.5993 37.4821 -43.9251 -4.08279 -45.4603 -2.74886 6.94348 TIMING: 44801000 CPU: 59167.7, 0.00972005/step Wall: 59167.7, 0.00972005/step, 14.0374 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44801000 1935.6473 10405.8979 6888.7885 77.8849 -81588.4410 623.3149 0.0000 0.0000 24429.0139 -37227.8934 310.4471 -61656.9074 -37053.0400 309.4102 59.9078 61.3761 349465.4584 8.8391 7.9915 PRESSURE: 44801500 -76.5361 140.661 297.022 140.661 -303.522 -120.673 297.022 -120.673 -50.4948 GPRESSURE: 44801500 -16.5833 26.1042 250.959 417.844 -119.497 -295.134 143.659 -137.538 -237.177 PRESSAVG: 44801500 17.6884 -7.48979 23.3185 -7.48979 -25.2012 25.5199 23.3185 25.5199 -8.1433 GPRESSAVG: 44801500 16.2872 -8.31713 23.8754 -10.8905 -23.8569 25.5168 21.4983 25.9784 -7.16169 TIMING: 44801500 CPU: 59172.5, 0.00970064/step Wall: 59172.5, 0.00970064/step, 14.008 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44801500 1933.3760 10461.8624 6866.8347 83.6922 -80989.6749 494.9386 0.0000 0.0000 24159.4700 -36989.5011 307.0217 -61148.9711 -36813.0059 309.6135 -143.5178 -124.4189 351699.7860 -5.2187 -4.9105 PRESSURE: 44802000 -150.126 397.507 -267.702 397.507 36.4697 234.276 -267.702 234.276 130.73 GPRESSURE: 44802000 -128.109 513.796 -196.012 283.788 -78.7829 288.558 -188.404 130.181 223.718 PRESSAVG: 44802000 37.5658 -21.1843 -5.49108 -21.1843 -9.23171 15.641 -5.49108 15.641 -11.8625 GPRESSAVG: 44802000 36.1731 -21.2486 -3.53673 -22.5343 -10.5675 13.9579 -6.90806 14.7432 -11.6646 TIMING: 44802000 CPU: 59177.4, 0.00966834/step Wall: 59177.4, 0.00966834/step, 13.96 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44802000 1893.3822 10454.4905 6850.7557 87.0474 -81580.3973 774.4925 0.0000 0.0000 24229.7620 -37290.4670 307.9150 -61520.2290 -37111.7560 309.9653 5.6911 5.6085 351755.8228 5.4905 4.6470 PRESSURE: 44802500 -160.832 -209.91 -85.6028 -209.91 -480.653 -68.3557 -85.6028 -68.3557 -369.661 GPRESSURE: 44802500 -107.381 -234.609 -49.0138 -120.35 -589.353 -77.7261 -186.057 -16.931 -208.004 PRESSAVG: 44802500 25.7113 61.7435 15.4847 61.7435 26.1701 -7.81105 15.4847 -7.81105 10.7524 GPRESSAVG: 44802500 26.6646 61.3085 15.0887 62.9931 26.2576 -5.5332 16.9229 -7.03718 11.7898 TIMING: 44802500 CPU: 59182.2, 0.00971197/step Wall: 59182.2, 0.00971197/step, 14.0217 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44802500 1916.6073 10539.8371 6876.2494 86.2412 -81686.1358 750.3717 0.0000 0.0000 24145.5081 -37371.3210 306.8443 -61516.8290 -37192.6589 309.3168 -337.0489 -301.5791 349625.8808 20.8780 21.5707 LDB: ============= START OF LOAD BALANCING ============== 59184.4 LDB: ============== END OF LOAD BALANCING =============== 59184.4 LDB: =============== DONE WITH MIGRATION ================ 59184.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59184.8 LDB: Largest compute 2796 load 0.042682 is 12.9% of average load 0.331385 LDB: Average compute 0.012507 is 3.8% of average load 0.331385 LDB: TIME 59184.8 LOAD: AVG 0.331385 MAX 0.356434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59184.8 LOAD: AVG 0.331385 MAX 0.356434 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59184.8 LOAD: AVG 0.331385 MAX 0.350445 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59184.8 LDB: =============== DONE WITH MIGRATION ================ 59184.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44803000 55.8949 213.663 -214.108 213.663 521.796 -17.2171 -214.108 -17.2171 -435.724 GPRESSURE: 44803000 145.812 140.508 -297.152 338.623 494.002 -11.7761 -106.793 2.93128 -517.637 PRESSAVG: 44803000 24.4757 33.3929 -67.0825 33.3929 -24.5558 -68.5503 -67.0825 -68.5503 6.90451 GPRESSAVG: 44803000 24.6766 33.7652 -68.2899 32.8545 -24.0349 -68.4288 -67.9434 -68.5611 5.86209 TIMING: 44803000 CPU: 59187.1, 0.00976523/step Wall: 59187.1, 0.00976523/step, 14.0972 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44803000 1928.9755 10424.2941 6835.8572 85.4091 -81649.8089 668.6202 0.0000 0.0000 24313.2126 -37393.4403 308.9755 -61706.6528 -37216.1728 308.9388 47.3223 40.7256 349893.4518 2.2748 2.1679 PRESSURE: 44803500 -271.722 -143.729 -533.678 -143.729 493.552 -169.233 -533.678 -169.233 -285.713 GPRESSURE: 44803500 -269.592 -191.094 -329.752 -92.7882 544.749 -180.223 -371.53 -186.18 -340.584 PRESSAVG: 44803500 48.3985 38.1176 -50.1655 38.1176 -67.2562 -25.9621 -50.1655 -25.9621 -13.3675 GPRESSAVG: 44803500 49.4166 39.8529 -48.5033 38.4482 -65.8478 -26.227 -48.6017 -26.3942 -13.5132 TIMING: 44803500 CPU: 59191.9, 0.00966333/step Wall: 59191.9, 0.00966333/step, 13.9487 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44803500 1925.8418 10322.2276 6940.0890 98.6320 -81435.0265 593.1948 0.0000 0.0000 24439.6802 -37115.3612 310.5826 -61555.0414 -36932.4236 308.7119 -21.2947 -21.8087 350376.8405 -10.7417 -9.9815 PRESSURE: 44804000 137.11 40.9314 -77.0444 40.9314 -367.189 77.9714 -77.0444 77.9714 -556.275 GPRESSURE: 44804000 113.685 110.918 -27.8131 69.788 -344.061 136.585 -46.2238 -2.14257 -511.549 PRESSAVG: 44804000 41.2867 -9.38927 -6.34799 -9.38927 -12.3174 27.6368 -6.34799 27.6368 -11.8883 GPRESSAVG: 44804000 42.6432 -8.99998 -6.81481 -8.52893 -11.9412 28.2068 -5.54706 28.3147 -11.4256 TIMING: 44804000 CPU: 59196.8, 0.00972826/step Wall: 59196.8, 0.00972826/step, 14.0411 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44804000 1882.1914 10435.6225 6877.7097 82.9124 -81261.7497 408.7778 0.0000 0.0000 24550.6302 -37023.9057 311.9926 -61574.5359 -36838.5878 310.5673 -262.1178 -247.3082 350431.0985 5.6937 6.4255 LDB: ============= START OF LOAD BALANCING ============== 59200 LDB: ============== END OF LOAD BALANCING =============== 59200 LDB: =============== DONE WITH MIGRATION ================ 59200 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59200.4 LDB: Largest compute 100 load 0.045598 is 13.8% of average load 0.330333 LDB: Average compute 0.012449 is 3.8% of average load 0.330333 LDB: TIME 59200.4 LOAD: AVG 0.330333 MAX 0.35344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59200.4 LOAD: AVG 0.330333 MAX 0.35344 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59200.4 LOAD: AVG 0.330333 MAX 0.349577 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59200.4 LDB: =============== DONE WITH MIGRATION ================ 59200.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44804500 -568.596 104.962 118.76 104.962 169.602 88.6522 118.76 88.6522 -198.349 GPRESSURE: 44804500 -332.182 185.042 41.538 161.063 122.662 78.2481 197.761 239.76 -294.711 PRESSAVG: 44804500 72.4121 -27.6744 -33.4391 -27.6744 0.316846 -6.36294 -33.4391 -6.36294 -24.0875 GPRESSAVG: 44804500 72.5806 -27.0957 -35.5317 -28.1028 -1.72583 -8.33766 -34.401 -6.03255 -24.0993 TIMING: 44804500 CPU: 59201.7, 0.00969802/step Wall: 59201.7, 0.00969802/step, 13.9961 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44804500 1867.3627 10439.7391 6913.6019 87.4650 -81286.5883 492.4990 0.0000 0.0000 24316.1327 -37169.7879 309.0126 -61485.9206 -36981.2896 309.7559 -199.1143 -168.0768 351580.3412 16.2138 15.5852 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 98.1877 -9.55343 -118.105 -9.55343 507.866 -194.08 -118.105 -194.08 659.384 GPRESSURE: 44805000 182.771 -90.4322 -48.8167 -92.1796 590.186 -165.92 -123.749 -190.709 620.167 PRESSAVG: 44805000 -42.9581 -18.1803 18.2628 -18.1803 23.2506 11.6411 18.2628 11.6411 -4.98402 GPRESSAVG: 44805000 -43.9278 -18.6189 19.2639 -19.5425 23.6617 12.2266 19.0851 11.3464 -6.08726 TIMING: 44805000 CPU: 59206.5, 0.00966338/step Wall: 59206.5, 0.00966338/step, 13.9448 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44805000 1857.6381 10367.1110 6940.2256 101.4670 -81656.0234 782.7697 0.0000 0.0000 24307.8628 -37298.9492 308.9075 -61606.8120 -37114.1269 309.2402 421.8126 464.3747 350855.3077 -8.2305 -8.7845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44805000 PRESSURE: 44805500 -637.786 -47.6072 62.2628 -47.6072 389.281 -28.1654 62.2628 -28.1654 510.493 GPRESSURE: 44805500 -591.028 -143.909 -148.05 -42.0754 475.613 -85.5448 32.7325 151.287 456.985 PRESSAVG: 44805500 -39.8187 -3.80126 37.3799 -3.80126 57.8322 -18.4988 37.3799 -18.4988 31.9714 GPRESSAVG: 44805500 -38.8633 -4.77559 38.5606 -3.05214 59.0667 -19.4287 35.0114 -19.5711 31.1276 TIMING: 44805500 CPU: 59211.3, 0.00968693/step Wall: 59211.3, 0.00968693/step, 13.9774 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44805500 1896.8659 10513.2726 6930.6237 96.5278 -81709.8426 691.0214 0.0000 0.0000 24585.0650 -36996.4664 312.4302 -61581.5313 -36816.1983 310.3673 87.3295 113.8565 351034.1778 16.6616 17.1103 LDB: ============= START OF LOAD BALANCING ============== 59215.4 LDB: ============== END OF LOAD BALANCING =============== 59215.4 LDB: =============== DONE WITH MIGRATION ================ 59215.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59215.8 LDB: Largest compute 100 load 0.045205 is 13.8% of average load 0.328696 LDB: Average compute 0.012436 is 3.8% of average load 0.328696 LDB: TIME 59215.8 LOAD: AVG 0.328696 MAX 0.35403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59215.8 LOAD: AVG 0.328696 MAX 0.35403 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59215.8 LOAD: AVG 0.328696 MAX 0.346297 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59215.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59215.8 PRESSURE: 44806000 -367.297 -469.186 32.8344 -469.186 -598.668 365.241 32.8344 365.241 -158.75 GPRESSURE: 44806000 -561.649 -422.834 109.827 -350.983 -525.535 284.626 32.5929 463.037 16.9355 PRESSAVG: 44806000 17.0965 -20.1004 -30.3151 -20.1004 3.3395 28.3791 -30.3151 28.3791 5.26031 GPRESSAVG: 44806000 17.3678 -19.4062 -28.246 -19.2119 1.35152 28.0248 -29.6022 28.0678 7.15834 TIMING: 44806000 CPU: 59216.2, 0.00970266/step Wall: 59216.2, 0.00970266/step, 13.9988 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44806000 1916.4973 10321.6058 6950.2066 89.2369 -81341.9302 449.8865 0.0000 0.0000 24452.6243 -37161.8728 310.7471 -61614.4971 -36987.4210 310.1647 -374.9051 -356.7496 351140.6115 8.5654 8.6259 PRESSURE: 44806500 34.6376 145.474 -115.037 145.474 -70.6339 -218.643 -115.037 -218.643 324.76 GPRESSURE: 44806500 77.682 203.476 -286.075 190.73 31.1667 -228.089 57.0555 -333.016 247.783 PRESSAVG: 44806500 -23.7725 -44.5624 -26.7022 -44.5624 -5.68067 -11.937 -26.7022 -11.937 11.5853 GPRESSAVG: 44806500 -22.4272 -46.5442 -25.8574 -43.8975 -5.82693 -11.2458 -25.5294 -10.6783 11.5024 TIMING: 44806500 CPU: 59221, 0.00972987/step Wall: 59221, 0.00972987/step, 14.0367 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44806500 1922.7624 10381.6434 6928.8195 81.1595 -81416.2369 608.9067 0.0000 0.0000 24305.7970 -37187.1484 308.8812 -61492.9454 -37015.5193 308.8953 96.2544 118.8774 350923.1674 -5.9559 -5.5839 PRESSURE: 44807000 -181.153 -18.2944 431.144 -18.2944 -531.259 -100.065 431.144 -100.065 117.179 GPRESSURE: 44807000 -195.515 -167.063 395.547 -49.148 -480.296 -110.656 223.617 -5.27446 173.073 PRESSAVG: 44807000 44.136 -24.6746 -37.1817 -24.6746 15.9353 15.4545 -37.1817 15.4545 11.8558 GPRESSAVG: 44807000 45.9712 -26.0652 -36.4844 -24.507 15.3328 17.5688 -37.9913 17.1277 12.0367 TIMING: 44807000 CPU: 59225.9, 0.00975404/step Wall: 59225.9, 0.00975404/step, 14.0702 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44807000 1880.1929 10364.1612 6934.0996 90.4003 -81336.7585 664.6749 0.0000 0.0000 24378.8439 -37024.3857 309.8095 -61403.2296 -36850.1420 310.2479 -198.4110 -167.5793 350915.4238 23.9757 24.4469 LDB: ============= START OF LOAD BALANCING ============== 59231 LDB: ============== END OF LOAD BALANCING =============== 59231 LDB: =============== DONE WITH MIGRATION ================ 59231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59231.4 LDB: Largest compute 77 load 0.044479 is 13.5% of average load 0.329498 LDB: Average compute 0.012469 is 3.8% of average load 0.329498 LDB: TIME 59231.4 LOAD: AVG 0.329498 MAX 0.353027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59231.4 LOAD: AVG 0.329498 MAX 0.353027 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59231.4 LOAD: AVG 0.329498 MAX 0.347514 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59231.4 LDB: =============== DONE WITH MIGRATION ================ 59231.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44807500 -352.449 -113.018 -65.2366 -113.018 40.6572 93.8776 -65.2366 93.8776 -421.37 GPRESSURE: 44807500 -169.043 -7.67576 -61.4343 -75.7649 27.8687 -5.02887 -24.6225 144.981 -454.703 PRESSAVG: 44807500 34.013 -52.1346 -47.8827 -52.1346 26.2485 23.767 -47.8827 23.767 7.44556 GPRESSAVG: 44807500 33.8165 -51.6172 -48.9131 -51.8504 26.7604 21.1223 -48.0833 23.7334 7.64974 TIMING: 44807500 CPU: 59230.8, 0.00973899/step Wall: 59230.8, 0.00973899/step, 14.0471 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44807500 1909.7950 10238.0686 6920.5158 80.5474 -81169.0352 570.6123 0.0000 0.0000 24380.3906 -37069.1055 309.8292 -61449.4961 -36881.8558 310.1759 -244.3875 -198.6260 350231.6445 22.5690 22.7422 PRESSURE: 44808000 -201.434 57.3657 86.469 57.3657 147.95 227.565 86.469 227.565 335.058 GPRESSURE: 44808000 -115.274 -22.3913 18.0378 -128.875 160.514 208.157 -9.45119 87.6657 253.304 PRESSAVG: 44808000 -70.9307 -11.0341 -41.8421 -11.0341 11.8485 -56.9295 -41.8421 -56.9295 -14.8894 GPRESSAVG: 44808000 -69.3611 -10.3259 -41.4369 -10.9863 12.661 -55.5748 -40.0535 -57.7573 -14.1125 TIMING: 44808000 CPU: 59235.7, 0.00983203/step Wall: 59235.7, 0.00983203/step, 14.18 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44808000 1899.1796 10522.9546 6938.7571 81.9182 -81326.8768 529.8500 0.0000 0.0000 24451.2416 -36902.9757 310.7296 -61354.2173 -36722.8440 309.9626 93.8581 99.5148 350233.5295 -24.6572 -23.6042 PRESSURE: 44808500 149.94 352.229 -387.23 352.229 -132.38 -215.345 -387.23 -215.345 194.623 GPRESSURE: 44808500 111.659 382.692 -404.056 44.9208 -22.6765 -207.804 -358.505 -174.406 155.315 PRESSAVG: 44808500 -17.7544 1.23072 -27.9007 1.23072 12.8728 -7.85106 -27.9007 -7.85106 23.3328 GPRESSAVG: 44808500 -18.6136 1.7981 -28.9286 0.209027 14.0457 -6.61136 -28.5794 -8.48382 22.0917 TIMING: 44808500 CPU: 59240.6, 0.00976779/step Wall: 59240.6, 0.00976779/step, 14.086 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44808500 1948.5443 10306.5810 6929.1977 98.2943 -81446.2827 832.1102 0.0000 0.0000 24382.2265 -36949.3288 309.8525 -61331.5553 -36771.7552 310.5950 70.7277 81.4326 350528.7067 6.1504 5.8413 LDB: ============= START OF LOAD BALANCING ============== 59246.7 LDB: ============== END OF LOAD BALANCING =============== 59246.7 LDB: =============== DONE WITH MIGRATION ================ 59246.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59247.1 LDB: Largest compute 100 load 0.044282 is 13.4% of average load 0.329998 LDB: Average compute 0.012462 is 3.8% of average load 0.329998 LDB: TIME 59247.1 LOAD: AVG 0.329998 MAX 0.355443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59247.1 LOAD: AVG 0.329998 MAX 0.355443 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59247.1 LOAD: AVG 0.329998 MAX 0.349432 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59247.1 LDB: =============== DONE WITH MIGRATION ================ 59247.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44809000 -208.741 146.171 -36.108 146.171 636.936 117.251 -36.108 117.251 25.1357 GPRESSURE: 44809000 -53.7311 197.869 17.6324 123.847 668.22 143.397 23.8767 59.2165 -56.1182 PRESSAVG: 44809000 -72.2341 -4.80181 -65.1928 -4.80181 58.6378 -25.876 -65.1928 -25.876 30.6669 GPRESSAVG: 44809000 -72.2287 -4.34032 -64.4551 -2.66326 58.6254 -26.2666 -66.3646 -26.2474 30.4613 TIMING: 44809000 CPU: 59245.5, 0.00979313/step Wall: 59245.5, 0.00979313/step, 14.1212 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44809000 1911.7215 10480.1122 6934.6615 83.4561 -81627.2456 859.1315 0.0000 0.0000 24404.9432 -36953.2196 310.1412 -61358.1628 -36780.6624 310.6422 151.1102 186.1237 350194.6962 5.6902 5.6194 PRESSURE: 44809500 -390.895 -83.3026 -96.0516 -83.3026 -445.365 65.2038 -96.0516 65.2038 190.706 GPRESSURE: 44809500 -163.093 -5.38601 40.4104 4.14396 -450.058 166.41 -17.2719 88.0313 -11.2638 PRESSAVG: 44809500 6.9957 -3.37293 -21.2914 -3.37293 34.5787 -9.62645 -21.2914 -9.62645 0.701651 GPRESSAVG: 44809500 6.30428 -5.82832 -21.0635 -1.0892 34.782 -8.67093 -22.9633 -11.442 1.91513 TIMING: 44809500 CPU: 59250.4, 0.00977752/step Wall: 59250.4, 0.00977752/step, 14.0973 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44809500 1928.9657 10301.9376 6872.2637 97.2694 -81801.3263 724.3622 0.0000 0.0000 24547.9970 -37328.5306 311.9591 -61876.5276 -37145.5630 309.9228 -215.1846 -208.1385 349548.6189 14.0920 14.3338 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 -452.546 244.866 183.751 244.866 279.27 -110.454 183.751 -110.454 -93.7691 GPRESSURE: 44810000 -350.758 61.2938 4.24826 340.523 255.02 -102.251 69.9006 -121.849 -116.935 PRESSAVG: 44810000 -17.7757 -52.4887 44.5039 -52.4887 46.8495 30.6846 44.5039 30.6846 -4.7922 GPRESSAVG: 44810000 -17.736 -52.8671 45.7833 -52.93 45.4965 31.3621 45.2395 29.2584 -5.20087 TIMING: 44810000 CPU: 59255.3, 0.00978067/step Wall: 59255.3, 0.00978067/step, 14.1005 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44810000 1877.6447 10444.7301 6866.0845 83.5731 -81462.3111 553.5641 0.0000 0.0000 24497.1150 -37139.5996 311.3125 -61636.7146 -36972.8723 310.0698 -89.0151 -70.8910 350891.6689 8.0939 7.5199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44810000 PRESSURE: 44810500 187.7 -559.425 -53.1415 -559.425 -279.899 311.329 -53.1415 311.329 -6.30059 GPRESSURE: 44810500 235.563 -570.716 -5.27508 -332.086 -281.256 254.341 -192.323 389.707 24.8657 PRESSAVG: 44810500 -61.0841 -11.3626 36.8234 -11.3626 28.7718 46.2913 36.8234 46.2913 23.4181 GPRESSAVG: 44810500 -61.3544 -9.14798 36.5055 -11.3677 26.6743 47.9564 34.7675 45.1508 24.2376 TIMING: 44810500 CPU: 59260.1, 0.00968352/step Wall: 59260.1, 0.00968352/step, 13.9591 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44810500 1911.3634 10396.5311 6865.1297 86.2789 -81336.9795 641.9881 0.0000 0.0000 24551.7281 -36883.9602 312.0066 -61435.6882 -36704.2249 311.1042 -32.8332 -6.9422 351073.4389 -2.9648 -3.4808 LDB: ============= START OF LOAD BALANCING ============== 59262.3 LDB: ============== END OF LOAD BALANCING =============== 59262.3 LDB: =============== DONE WITH MIGRATION ================ 59262.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59262.7 LDB: Largest compute 2464 load 0.043951 is 13.3% of average load 0.330151 LDB: Average compute 0.012443 is 3.8% of average load 0.330151 LDB: TIME 59262.7 LOAD: AVG 0.330151 MAX 0.351784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59262.7 LOAD: AVG 0.330151 MAX 0.351784 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59262.7 LOAD: AVG 0.330151 MAX 0.349802 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59262.7 LDB: =============== DONE WITH MIGRATION ================ 59262.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44811000 -225.588 -83.9428 222.605 -83.9428 -288.812 -309.216 222.605 -309.216 191.359 GPRESSURE: 44811000 -121.47 -159.274 221.444 -159.223 -196.194 -262.681 165.476 -170.051 74.5851 PRESSAVG: 44811000 -30.6928 -30.8769 -10.6648 -30.8769 13.8591 22.1418 -10.6648 22.1418 32.2789 GPRESSAVG: 44811000 -31.4704 -30.5531 -11.4785 -33.1196 16.8967 22.9078 -10.6875 22.3504 32.7348 TIMING: 44811000 CPU: 59265, 0.00973133/step Wall: 59265, 0.00973133/step, 14.0266 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44811000 1889.6811 10537.4999 6894.7215 86.8959 -81410.7179 647.9729 0.0000 0.0000 24354.2777 -36999.6688 309.4973 -61353.9465 -36829.6987 310.8084 -107.6802 -81.0262 349997.0924 5.1484 6.0537 PRESSURE: 44811500 -308.972 -6.78277 71.8271 -6.78277 -154.014 -17.674 71.8271 -17.674 314.248 GPRESSURE: 44811500 -196.78 -19.3867 28.5714 71.9602 -212.499 -55.9714 148.387 52.674 296.924 PRESSAVG: 44811500 57.1421 1.62683 41.7503 1.62683 23.1539 8.27548 41.7503 8.27548 21.7485 GPRESSAVG: 44811500 56.8449 2.21333 41.825 2.57406 23.9057 7.19873 39.4405 8.53643 20.4671 TIMING: 44811500 CPU: 59269.8, 0.0097159/step Wall: 59269.8, 0.0097159/step, 14.003 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44811500 1913.2527 10397.4097 6941.7065 91.3402 -81478.9377 595.0296 0.0000 0.0000 24402.2687 -37137.9304 310.1072 -61540.1990 -36970.3109 310.7307 -49.5794 -37.4514 351214.3090 34.0148 33.7392 PRESSURE: 44812000 -185.396 -57.8172 -182.695 -57.8172 -680.983 -194.727 -182.695 -194.727 -305.833 GPRESSURE: 44812000 -112.236 -72.0789 -117.466 28.0341 -725.028 -257.166 -369.069 -349.934 -271.02 PRESSAVG: 44812000 24.6245 -28.9405 -63.2311 -28.9405 -25.6666 -25.7732 -63.2311 -25.7732 9.07919 GPRESSAVG: 44812000 24.9005 -32.0425 -62.3916 -27.5875 -24.6226 -25.313 -63.7724 -23.5146 7.21786 TIMING: 44812000 CPU: 59274.7, 0.00971304/step Wall: 59274.7, 0.00971304/step, 13.9976 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44812000 1853.0483 10407.1257 6843.6534 84.5623 -81339.8861 605.3353 0.0000 0.0000 24363.5597 -37182.6014 309.6153 -61546.1610 -36995.8853 309.6857 -390.7377 -369.4281 350826.0848 2.6790 2.4986 LDB: ============= START OF LOAD BALANCING ============== 59277.9 LDB: ============== END OF LOAD BALANCING =============== 59277.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59277.9 LDB: ============= START OF LOAD BALANCING ============== 59278.3 LDB: Largest compute 2463 load 0.043421 is 13.2% of average load 0.329785 LDB: Average compute 0.012479 is 3.8% of average load 0.329785 LDB: TIME 59278.3 LOAD: AVG 0.329785 MAX 0.35387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59278.3 LOAD: AVG 0.329785 MAX 0.35387 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59278.3 LOAD: AVG 0.329785 MAX 0.347826 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59278.3 LDB: =============== DONE WITH MIGRATION ================ 59278.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44812500 188.277 228.399 85.3925 228.399 -6.96021 48.9962 85.3925 48.9962 172.04 GPRESSURE: 44812500 288.972 15.4184 60.4834 264.304 -90.7223 95.6075 121.055 -83.2833 199.387 PRESSAVG: 44812500 -6.52401 13.857 14.3163 13.857 79.2844 31.9653 14.3163 31.9653 12.3794 GPRESSAVG: 44812500 -9.17929 13.1097 15.1828 14.0179 80.5827 29.185 14.7614 32.5845 10.2024 TIMING: 44812500 CPU: 59279.6, 0.00977947/step Wall: 59279.6, 0.00977947/step, 14.092 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44812500 1894.8205 10442.0622 6883.5877 83.3728 -81732.0408 853.6103 0.0000 0.0000 24465.3374 -37109.2499 310.9087 -61574.5873 -36924.5255 309.6101 117.7855 132.5454 351145.1982 28.3799 27.2020 PRESSURE: 44813000 181.997 -25.1903 -242.119 -25.1903 188.669 79.3951 -242.119 79.3951 -607.823 GPRESSURE: 44813000 137.363 -57.1396 -84.0575 99.8355 222.098 32.2033 -321.442 161.773 -496.249 PRESSAVG: 44813000 -16.6568 19.7992 -19.0667 19.7992 15.5105 1.6849 -19.0667 1.6849 -10.9427 GPRESSAVG: 44813000 -16.2668 19.8859 -19.0183 17.8707 14.6989 1.43827 -18.6223 2.60956 -12.1826 TIMING: 44813000 CPU: 59284.4, 0.00966851/step Wall: 59284.4, 0.00966851/step, 13.9307 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44813000 1906.6183 10469.5235 6869.3566 90.4255 -81257.7692 534.9198 0.0000 0.0000 24497.5224 -36889.4031 311.3177 -61386.9255 -36711.6176 310.1132 -79.0519 -45.5960 352066.6227 -4.0296 -4.5835 PRESSURE: 44813500 108.318 -39.6272 14.7583 -39.6272 552.75 155.512 14.7583 155.512 884.974 GPRESSURE: 44813500 83.7145 32.5476 -57.4534 182.243 577.3 306.944 56.004 125.032 879.161 PRESSAVG: 44813500 -16.4398 34.2566 11.2146 34.2566 -48.5906 -17.252 11.2146 -17.252 -11.2798 GPRESSAVG: 44813500 -15.962 33.9536 11.5166 34.3489 -48.368 -17.1425 11.8672 -18.1045 -11.4658 TIMING: 44813500 CPU: 59289.2, 0.00965732/step Wall: 59289.2, 0.00965732/step, 13.9133 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44813500 1874.1352 10368.0460 6924.2650 82.5625 -81424.3261 745.5627 0.0000 0.0000 24546.5081 -36883.2465 311.9402 -61429.7546 -36708.1884 310.5173 515.3476 513.3920 350163.4731 -25.4367 -25.2653 LDB: ============= START OF LOAD BALANCING ============== 59293.4 LDB: ============== END OF LOAD BALANCING =============== 59293.4 LDB: =============== DONE WITH MIGRATION ================ 59293.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59293.8 LDB: Largest compute 77 load 0.045017 is 13.6% of average load 0.329917 LDB: Average compute 0.012486 is 3.8% of average load 0.329917 LDB: TIME 59293.8 LOAD: AVG 0.329917 MAX 0.354956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59293.8 LOAD: AVG 0.329917 MAX 0.354956 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59293.8 LOAD: AVG 0.329917 MAX 0.34938 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59293.8 LDB: =============== DONE WITH MIGRATION ================ 59293.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44814000 -11.9731 -97.5228 83.9965 -97.5228 638.769 310.672 83.9965 310.672 -73.2794 GPRESSURE: 44814000 29.6365 -199.087 221.205 4.08559 488.391 270.919 279.721 313.748 102.487 PRESSAVG: 44814000 -4.85588 -50.3374 -2.50287 -50.3374 43.2487 19.9419 -2.50287 19.9419 -5.0439 GPRESSAVG: 44814000 -4.43506 -51.8208 -1.02237 -50.7837 43.3901 20.0761 -3.26024 17.7375 -4.15045 TIMING: 44814000 CPU: 59294.1, 0.0097971/step Wall: 59294.1, 0.0097971/step, 14.1133 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44814000 1877.6647 10506.3597 6887.5632 89.8727 -81129.4000 549.3193 0.0000 0.0000 24366.6891 -36851.9313 309.6551 -61218.6205 -36670.2107 310.6659 184.5054 206.8383 349885.7882 11.1163 11.6015 PRESSURE: 44814500 -323.554 74.884 -174.674 74.884 364.787 99.534 -174.674 99.534 -957.323 GPRESSURE: 44814500 -306.253 -99.4457 -217.968 62.4182 312.69 86.2093 -70.3547 31.7342 -855.432 PRESSAVG: 44814500 -20.8735 -35.6712 -11.9153 -35.6712 35.9962 41.5611 -11.9153 41.5611 -32.9977 GPRESSAVG: 44814500 -19.4497 -36.3735 -11.7411 -34.5352 35.5139 42.1199 -10.8239 41.2932 -33.0367 TIMING: 44814500 CPU: 59299, 0.00972294/step Wall: 59299, 0.00972294/step, 14.0051 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44814500 1921.0728 10407.3240 6862.6699 91.6665 -81279.5397 597.9333 0.0000 0.0000 24189.9845 -37208.8888 307.4095 -61398.8733 -37028.1061 309.9220 -305.3633 -282.9985 350138.5440 -5.9583 -5.6575 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 229.499 -294.81 -154.438 -294.81 72.0473 -386.161 -154.438 -386.161 145.291 GPRESSURE: 44815000 151.811 -470.399 -213.371 -202.694 197.121 -298.56 -237.382 -174.617 120.041 PRESSAVG: 44815000 -34.4854 -11.2253 -4.88971 -11.2253 15.6767 26.0155 -4.88971 26.0155 19.6747 GPRESSAVG: 44815000 -33.669 -10.4207 -4.0573 -12.145 16.0141 27.4701 -3.53048 25.245 20.7043 TIMING: 44815000 CPU: 59303.9, 0.0097113/step Wall: 59303.9, 0.0097113/step, 13.987 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44815000 1894.4718 10476.8167 6836.5471 86.8071 -81294.4193 583.7620 0.0000 0.0000 24672.1394 -36743.8753 313.5368 -61416.0146 -36564.3031 309.3808 148.9459 156.3246 350140.3126 0.2887 1.0165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44815000 LDB: ============= START OF LOAD BALANCING ============== 59309 LDB: ============== END OF LOAD BALANCING =============== 59309 LDB: =============== DONE WITH MIGRATION ================ 59309 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59309.4 LDB: Largest compute 77 load 0.042945 is 13.0% of average load 0.329829 LDB: Average compute 0.012464 is 3.8% of average load 0.329829 LDB: TIME 59309.4 LOAD: AVG 0.329829 MAX 0.35072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59309.4 LOAD: AVG 0.329829 MAX 0.35072 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59309.4 LOAD: AVG 0.329829 MAX 0.349462 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59309.4 LDB: =============== DONE WITH MIGRATION ================ 59309.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44815500 143.924 214.298 189.572 214.298 140.956 -149.588 189.572 -149.588 119.214 GPRESSURE: 44815500 166.313 146.959 230.86 264.906 203.012 -59.3698 -15.6347 -36.1513 84.3643 PRESSAVG: 44815500 22.0726 -21.0509 -46.244 -21.0509 10.857 -2.08472 -46.244 -2.08472 -35.2871 GPRESSAVG: 44815500 19.8982 -20.44 -46.401 -20.0782 10.4585 -1.69161 -47.1875 -2.80737 -34.4491 TIMING: 44815500 CPU: 59308.7, 0.00971463/step Wall: 59308.7, 0.00971463/step, 13.9904 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44815500 1938.1511 10418.5750 6844.9553 78.2929 -81435.8586 750.8106 0.0000 0.0000 24602.2107 -36802.8629 312.6481 -61405.0736 -36629.8190 311.2847 134.6981 151.2300 349905.3410 -0.7858 -1.3641 PRESSURE: 44816000 -333.623 -255.719 119.509 -255.719 -503.396 -25.194 119.509 -25.194 -669.397 GPRESSURE: 44816000 -392.174 -300.772 128.624 -308.3 -507.656 137.759 214.185 -25.9266 -592.604 PRESSAVG: 44816000 -41.0576 -42.9797 -21.8986 -42.9797 48.2842 25.5175 -21.8986 25.5175 38.6911 GPRESSAVG: 44816000 -41.6211 -40.304 -21.6975 -43.9074 48.7662 25.9873 -18.1861 26.6107 37.7397 TIMING: 44816000 CPU: 59313.5, 0.00965629/step Wall: 59313.5, 0.00965629/step, 13.9051 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44816000 1913.7725 10565.0795 6839.4550 87.7849 -81375.0038 695.2846 0.0000 0.0000 24500.5978 -36773.0295 311.3568 -61273.6274 -36604.5775 311.6161 -502.1386 -497.4782 352566.1596 15.3059 14.9616 PRESSURE: 44816500 4.74621 53.6718 226.848 53.6718 -164.977 233.624 226.848 233.624 -106.575 GPRESSURE: 44816500 -48.8928 -25.7013 244.507 28.9778 -49.6102 139.74 -29.6077 294.657 -166.727 PRESSAVG: 44816500 -23.6225 -19.3362 0.825905 -19.3362 23.1572 66.7227 0.825905 66.7227 6.68137 GPRESSAVG: 44816500 -24.5808 -19.8361 1.48462 -19.4836 22.3318 66.143 0.0322468 68.3411 7.87497 TIMING: 44816500 CPU: 59318.4, 0.00977795/step Wall: 59318.4, 0.00977795/step, 14.0789 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44816500 1892.7208 10431.9697 6884.9757 94.6609 -81226.5251 546.5371 0.0000 0.0000 24371.0239 -37004.6371 309.7101 -61375.6610 -36824.9071 310.2833 -88.9353 -88.4100 351229.6302 2.0720 1.8753 LDB: ============= START OF LOAD BALANCING ============== 59324.5 LDB: ============== END OF LOAD BALANCING =============== 59324.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59324.5 LDB: ============= START OF LOAD BALANCING ============== 59324.9 LDB: Largest compute 95 load 0.045372 is 13.8% of average load 0.329708 LDB: Average compute 0.012466 is 3.8% of average load 0.329708 LDB: TIME 59324.9 LOAD: AVG 0.329708 MAX 0.363549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59324.9 LOAD: AVG 0.329708 MAX 0.363549 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59324.9 LOAD: AVG 0.329708 MAX 0.348811 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59324.9 LDB: =============== DONE WITH MIGRATION ================ 59324.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44817000 -58.3165 244.238 -362.447 244.238 -20.8661 341.413 -362.447 341.413 -43.5606 GPRESSURE: 44817000 -133.406 344.052 -238.675 72.7915 82.0943 251.965 -360.41 173.254 58.426 PRESSAVG: 44817000 -20.564 16.8525 17.59 16.8525 54.8126 -15.0807 17.59 -15.0807 -7.67012 GPRESSAVG: 44817000 -20.8651 16.6778 18.0272 16.8413 54.9658 -13.8825 18.4929 -16.583 -6.00363 TIMING: 44817000 CPU: 59323.3, 0.00972308/step Wall: 59323.3, 0.00972308/step, 13.9985 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44817000 1909.9629 10433.7118 6874.8616 91.5206 -81274.8293 586.5333 0.0000 0.0000 24272.7138 -37105.5253 308.4608 -61378.2392 -36919.0117 309.7227 -40.9144 2.3714 349985.9986 8.8595 9.3657 PRESSURE: 44817500 -288.856 123.716 307.231 123.716 -517.7 76.3364 307.231 76.3364 -447.857 GPRESSURE: 44817500 -216.077 45.1976 384.914 78.5347 -514.901 115.867 233.71 157.689 -453.845 PRESSAVG: 44817500 -35.716 -27.6536 51.2487 -27.6536 14.2678 -11.8791 51.2487 -11.8791 26.4745 GPRESSAVG: 44817500 -32.0045 -27.3929 50.4129 -28.5109 14.6299 -11.5544 51.8654 -11.6175 25.7062 TIMING: 44817500 CPU: 59328.1, 0.00964704/step Wall: 59328.1, 0.00964703/step, 13.8877 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44817500 1934.4314 10394.5383 6857.0257 84.0203 -81088.7211 484.3003 0.0000 0.0000 24406.6170 -36927.7881 310.1625 -61334.4052 -36747.4166 310.2589 -418.1376 -394.9413 352020.6714 1.6754 2.7772 PRESSURE: 44818000 0.332562 -442.632 -285.33 -442.632 262.88 163.753 -285.33 163.753 37.0643 GPRESSURE: 44818000 68.8821 -311.73 -241.302 -252.161 234.673 193.3 -112.322 -8.08947 10.6936 PRESSAVG: 44818000 -15.0344 -7.20403 -25.171 -7.20403 42.287 20.4916 -25.171 20.4916 -14.1001 GPRESSAVG: 44818000 -15.2473 -6.47944 -24.899 -7.02451 44.1456 21.3836 -24.8371 20.2215 -14.2804 TIMING: 44818000 CPU: 59332.9, 0.00966063/step Wall: 59332.9, 0.00966063/step, 13.9059 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44818000 1903.9203 10591.5904 6896.0037 84.8756 -81190.6532 613.8362 0.0000 0.0000 24355.4526 -36744.9743 309.5123 -61100.4269 -36568.1955 310.2602 100.0924 104.7496 349519.6802 4.3842 4.8727 PRESSURE: 44818500 -67.5651 94.742 163.766 94.742 -11.3901 279.558 163.766 279.558 -447.499 GPRESSURE: 44818500 -45.2185 115.73 177.992 117.255 30.3318 415.538 76.6608 247.186 -487.991 PRESSAVG: 44818500 14.4561 -37.407 -15.4961 -37.407 1.50791 39.7766 -15.4961 39.7766 9.13485 GPRESSAVG: 44818500 15.1022 -37.5723 -16.7806 -39.0411 1.22325 39.5193 -16.257 38.4459 8.33176 TIMING: 44818500 CPU: 59337.8, 0.00967368/step Wall: 59337.8, 0.00967368/step, 13.9234 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44818500 1926.7460 10612.6327 6909.4367 102.9395 -81192.9543 509.8535 0.0000 0.0000 24413.4333 -36717.9125 310.2491 -61131.3458 -36539.9793 311.7602 -175.4846 -167.6260 350689.8486 8.3663 8.2191 LDB: ============= START OF LOAD BALANCING ============== 59340 LDB: ============== END OF LOAD BALANCING =============== 59340 LDB: =============== DONE WITH MIGRATION ================ 59340 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59340.4 LDB: Largest compute 95 load 0.047490 is 14.4% of average load 0.330288 LDB: Average compute 0.012442 is 3.8% of average load 0.330288 LDB: TIME 59340.4 LOAD: AVG 0.330288 MAX 0.357376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59340.4 LOAD: AVG 0.330288 MAX 0.357376 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59340.4 LOAD: AVG 0.330288 MAX 0.349561 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59340.4 LDB: =============== DONE WITH MIGRATION ================ 59340.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44819000 182.711 20.8382 14.6991 20.8382 374.218 -2.10781 14.6991 -2.10781 -367.201 GPRESSURE: 44819000 132.176 180.341 -213.973 203.797 481.381 91.3129 -30.3841 -132.904 -407.91 PRESSAVG: 44819000 -29.2104 -48.1418 -38.3667 -48.1418 86.1818 -20.083 -38.3667 -20.083 -3.48405 GPRESSAVG: 44819000 -28.6669 -50.0406 -38.3199 -48.6763 85.5727 -19.2371 -37.5295 -20.0102 -4.05192 TIMING: 44819000 CPU: 59342.7, 0.0097308/step Wall: 59342.7, 0.0097308/step, 14.0042 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44819000 1917.2036 10424.3274 6859.8666 76.9450 -81075.4878 394.1718 0.0000 0.0000 24561.8471 -36841.1264 312.1351 -61402.9735 -36648.8460 311.8988 63.2426 68.5490 350755.0851 17.8291 17.6180 PRESSURE: 44819500 68.5724 -326.281 -237.274 -326.281 -225.292 -65.0489 -237.274 -65.0489 -66.497 GPRESSURE: 44819500 -76.6465 -387.546 -162.373 -297.551 -212.66 -57.9857 -152.796 14.9071 107.722 PRESSAVG: 44819500 -47.6049 22.7879 18.9502 22.7879 23.9005 -31.8669 18.9502 -31.8669 -1.38234 GPRESSAVG: 44819500 -48.0727 22.7322 19.5813 22.6043 22.8067 -30.8684 17.4463 -30.208 -2.0029 TIMING: 44819500 CPU: 59347.5, 0.0097398/step Wall: 59347.5, 0.0097398/step, 14.0158 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44819500 1939.2067 10441.8730 6896.7514 80.9921 -81181.6381 593.8499 0.0000 0.0000 24561.4793 -36667.4857 312.1305 -61228.9650 -36484.5875 311.2080 -74.4055 -60.5282 350535.2086 -8.3622 -9.0897 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 -154.938 135.149 275.413 135.149 158.085 110.346 275.413 110.346 -210.008 GPRESSURE: 44820000 -140.103 169.457 98.2973 54.6075 187.932 223.675 233.157 178.579 -109.406 PRESSAVG: 44820000 -6.24131 10.3096 50.089 10.3096 17.2458 24.7683 50.089 24.7683 15.9326 GPRESSAVG: 44820000 -5.79365 11.9323 49.4969 12.4903 17.0474 25.5383 48.5104 25.0408 16.0925 TIMING: 44820000 CPU: 59352.4, 0.0097212/step Wall: 59352.4, 0.0097212/step, 13.9877 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44820000 1913.9717 10536.3539 6840.7393 84.1114 -81519.5345 764.0740 0.0000 0.0000 24484.5689 -36895.7153 311.1531 -61380.2842 -36721.9689 310.8657 -68.9536 -20.5259 350794.2686 8.9790 9.1154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44820000 LDB: ============= START OF LOAD BALANCING ============== 59355.5 LDB: ============== END OF LOAD BALANCING =============== 59355.5 LDB: =============== DONE WITH MIGRATION ================ 59355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59355.9 LDB: Largest compute 95 load 0.043291 is 13.0% of average load 0.332156 LDB: Average compute 0.012459 is 3.8% of average load 0.332156 LDB: TIME 59355.9 LOAD: AVG 0.332156 MAX 0.355208 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59355.9 LOAD: AVG 0.332156 MAX 0.355208 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59355.9 LOAD: AVG 0.332156 MAX 0.351883 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59355.9 LDB: =============== DONE WITH MIGRATION ================ 59355.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44820500 -575.698 48.7363 -47.4073 48.7363 -832.174 72.7541 -47.4073 72.7541 76.7726 GPRESSURE: 44820500 -644.02 286.852 20.0191 15.5454 -676.768 306.261 25.9636 -79.6138 6.95394 PRESSAVG: 44820500 -9.37072 -53.5578 -2.03904 -53.5578 16.9806 -31.151 -2.03904 -31.151 6.53313 GPRESSAVG: 44820500 -9.75458 -53.2601 -2.98105 -56.0955 18.7528 -31.2873 -0.882194 -30.0574 7.84208 TIMING: 44820500 CPU: 59357.2, 0.00970501/step Wall: 59357.2, 0.00970501/step, 13.9631 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44820500 1972.7521 10484.6490 6803.8018 107.5010 -81367.7996 531.0170 0.0000 0.0000 24481.8899 -36986.1888 311.1190 -61468.0786 -36813.9957 311.0580 -443.6999 -437.9446 350577.9677 4.7143 5.6134 PRESSURE: 44821000 -139.664 -27.9728 -269.894 -27.9728 -311.836 7.50327 -269.894 7.50327 29.3991 GPRESSURE: 44821000 27.5043 43.4953 -296.625 -185.583 -314.147 -20.8835 28.5013 -157.907 -42.3139 PRESSAVG: 44821000 -55.466 -17.5157 5.02952 -17.5157 14.6517 7.88679 5.02952 7.88679 -5.60543 GPRESSAVG: 44821000 -55.9906 -17.0571 5.70064 -18.8278 15.4027 6.79633 5.47 8.47276 -7.02792 TIMING: 44821000 CPU: 59362.1, 0.00970973/step Wall: 59362.1, 0.00970973/step, 13.9685 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44821000 1916.2219 10503.6599 6842.2927 100.2662 -81697.2934 609.2205 0.0000 0.0000 24442.3897 -37283.2424 310.6171 -61725.6321 -37098.4136 310.3862 -140.7004 -109.6523 349768.0643 -15.4732 -15.8719 PRESSURE: 44821500 -524.965 -122.848 -46.3672 -122.848 185.742 28.0944 -46.3672 28.0944 -456.632 GPRESSURE: 44821500 -480.135 37.7073 -92.5069 -127.745 213.121 110.911 -244.214 -171.877 -359.117 PRESSAVG: 44821500 27.0232 -59.1448 -20.4949 -59.1448 -15.9062 11.4098 -20.4949 11.4098 -9.39274 GPRESSAVG: 44821500 28.1816 -60.7138 -20.9378 -59.7184 -16.9986 13.3719 -22.2741 13.8287 -9.50374 TIMING: 44821500 CPU: 59366.9, 0.00972182/step Wall: 59366.9, 0.00972182/step, 13.9846 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44821500 1903.7035 10516.1582 6853.4852 94.5336 -81816.0691 929.3467 0.0000 0.0000 24345.1904 -37173.6515 309.3818 -61518.8419 -37000.2813 309.7999 -265.2851 -208.7105 351340.6047 0.5748 0.5598 LDB: ============= START OF LOAD BALANCING ============== 59371.1 LDB: ============== END OF LOAD BALANCING =============== 59371.1 LDB: =============== DONE WITH MIGRATION ================ 59371.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59371.5 LDB: Largest compute 95 load 0.045680 is 13.8% of average load 0.330852 LDB: Average compute 0.012451 is 3.8% of average load 0.330852 LDB: TIME 59371.5 LOAD: AVG 0.330852 MAX 0.350838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59371.5 LOAD: AVG 0.330852 MAX 0.350838 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59371.5 LOAD: AVG 0.330852 MAX 0.34983 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59371.5 LDB: =============== DONE WITH MIGRATION ================ 59371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44822000 -74.2295 11.0841 266.556 11.0841 133.788 -129.496 266.556 -129.496 -125.518 GPRESSURE: 44822000 -1.84573 75.9482 4.74944 -3.8155 175.79 -75.1944 132.403 -62.4721 -220.94 PRESSAVG: 44822000 -27.416 10.9747 22.7135 10.9747 28.6125 10.5763 22.7135 10.5763 -22.5671 GPRESSAVG: 44822000 -26.7918 12.5832 24.2423 8.76511 30.1866 9.67427 24.2421 9.56135 -22.7634 TIMING: 44822000 CPU: 59371.8, 0.0097571/step Wall: 59371.8, 0.0097571/step, 14.034 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44822000 1911.6608 10438.5727 6861.0740 78.7411 -81675.7250 649.3657 0.0000 0.0000 24342.4718 -37393.8388 309.3473 -61736.3106 -37213.4089 308.9636 -21.9866 -15.6655 348741.0951 -7.1235 -6.4562 PRESSURE: 44822500 -372.894 -119.161 150.505 -119.161 75.6987 -13.2602 150.505 -13.2602 -728.073 GPRESSURE: 44822500 -284.655 -114.566 68.5579 -164.731 -134.667 -51.7239 -114.607 58.485 -541.659 PRESSAVG: 44822500 25.3416 -9.51763 -7.99147 -9.51763 -6.35219 29.2976 -7.99147 29.2976 18.5031 GPRESSAVG: 44822500 25.9752 -9.43735 -7.68059 -10.1509 -10.5825 29.5058 -9.56372 28.8399 18.2825 TIMING: 44822500 CPU: 59376.8, 0.00985135/step Wall: 59376.8, 0.00985135/step, 14.1682 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44822500 1858.7153 10482.7455 6869.5128 91.3716 -81434.3026 670.6863 0.0000 0.0000 24296.9365 -37164.3347 308.7686 -61461.2711 -36997.0446 309.9825 -341.7562 -320.3268 351352.5458 12.4975 11.2251 PRESSURE: 44823000 307.522 18.2408 -49.2246 18.2408 -237.963 296.592 -49.2246 296.592 -67.9368 GPRESSURE: 44823000 279.994 14.6243 -28.4646 244.864 -109.616 197.589 17.9904 500.487 -112.639 PRESSAVG: 44823000 43.9129 -28.7468 -21.1721 -28.7468 27.6572 -0.74186 -21.1721 -0.74186 9.84432 GPRESSAVG: 44823000 44.6926 -29.8736 -22.667 -27.667 30.0814 0.64195 -19.7906 -1.85012 8.70752 TIMING: 44823000 CPU: 59381.7, 0.00990929/step Wall: 59381.7, 0.00990929/step, 14.2501 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44823000 1909.9210 10389.3976 6859.4544 82.4940 -81256.6208 504.5859 0.0000 0.0000 24406.6966 -37104.0713 310.1635 -61510.7679 -36928.3934 309.2972 0.5408 19.2461 350160.2524 27.1382 27.8272 LDB: ============= START OF LOAD BALANCING ============== 59386.8 LDB: ============== END OF LOAD BALANCING =============== 59386.8 LDB: =============== DONE WITH MIGRATION ================ 59386.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59387.2 LDB: Largest compute 2522 load 0.043505 is 13.2% of average load 0.328757 LDB: Average compute 0.012460 is 3.8% of average load 0.328757 LDB: TIME 59387.2 LOAD: AVG 0.328757 MAX 0.353112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59387.2 LOAD: AVG 0.328757 MAX 0.353112 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59387.2 LOAD: AVG 0.328757 MAX 0.348253 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59387.2 LDB: =============== DONE WITH MIGRATION ================ 59387.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44823500 -276.104 138.898 -79.6951 138.898 -322.238 -34.3892 -79.6951 -34.3892 -358.667 GPRESSURE: 44823500 -190.158 83.8353 -194.93 226.671 -343.54 48.6535 33.1045 -232.556 -342.97 PRESSAVG: 44823500 -11.0936 -94.9317 52.639 -94.9317 7.50177 -3.39514 52.639 -3.39514 -11.8197 GPRESSAVG: 44823500 -10.4572 -94.951 52.1419 -97.2079 6.35626 -2.19446 53.2908 -3.76843 -10.3611 TIMING: 44823500 CPU: 59386.6, 0.00976883/step Wall: 59386.6, 0.00976883/step, 14.0468 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44823500 1929.0594 10339.7833 6821.0060 84.0693 -81416.1004 646.0963 0.0000 0.0000 24435.9884 -37160.0976 310.5357 -61596.0860 -36977.6397 309.5719 -319.0029 -292.2226 350493.5871 -5.1372 -4.8207 PRESSURE: 44824000 122.425 -309.177 5.65724 -309.177 959.892 160.066 5.65724 160.066 219.362 GPRESSURE: 44824000 27.7498 -284.692 -156.336 -155.358 930.117 109.415 -44.41 123.753 279.104 PRESSAVG: 44824000 25.346 -2.72836 -13.4365 -2.72836 -1.75225 25.2306 -13.4365 25.2306 19.6803 GPRESSAVG: 44824000 25.8254 -1.22015 -11.184 0.443111 -0.984935 24.1393 -15.0656 26.041 19.4017 TIMING: 44824000 CPU: 59391.4, 0.00967191/step Wall: 59391.4, 0.00967191/step, 13.9061 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44824000 1854.4592 10514.4581 6936.1760 84.4831 -81743.0354 819.5543 0.0000 0.0000 24471.9646 -37061.9401 310.9929 -61533.9047 -36884.2652 309.0968 433.8929 412.3235 348723.6986 14.4247 14.7474 PRESSURE: 44824500 -576.272 485.446 -157.801 485.446 809.781 69.6155 -157.801 69.6155 -327.426 GPRESSURE: 44824500 -391.105 244.731 -193.64 620.034 638.278 74.7198 -199.776 -11.2002 -234.594 PRESSAVG: 44824500 -2.93213 0.462539 27.1326 0.462539 27.7443 21.8926 27.1326 21.8926 27.5586 GPRESSAVG: 44824500 -4.5079 0.874908 27.8579 1.97353 28.5519 22.4621 27.7484 20.7907 27.0718 TIMING: 44824500 CPU: 59396.2, 0.00960242/step Wall: 59396.2, 0.00960242/step, 13.8048 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44824500 1976.3704 10478.4856 6809.6571 93.1136 -81785.8129 920.3686 0.0000 0.0000 24615.5455 -36892.2722 312.8176 -61507.8176 -36707.8796 310.8665 -31.3055 4.1930 350790.1994 17.4569 17.0386 LDB: ============= START OF LOAD BALANCING ============== 59402.2 LDB: ============== END OF LOAD BALANCING =============== 59402.2 LDB: =============== DONE WITH MIGRATION ================ 59402.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59402.6 LDB: Largest compute 95 load 0.043605 is 13.3% of average load 0.328294 LDB: Average compute 0.012408 is 3.8% of average load 0.328294 LDB: TIME 59402.6 LOAD: AVG 0.328294 MAX 0.356651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59402.6 LOAD: AVG 0.328294 MAX 0.356651 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59402.6 LOAD: AVG 0.328294 MAX 0.34701 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59402.6 LDB: =============== DONE WITH MIGRATION ================ 59402.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44825000 WRITING COORDINATES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44825000 48.0032 144.108 208.932 144.108 57.8229 -87.3859 208.932 -87.3859 329.12 GPRESSURE: 44825000 65.0125 147.411 315.227 97.9692 135.901 -137.109 70.2538 -147.056 251.225 PRESSAVG: 44825000 59.2425 17.3307 2.68181 17.3307 -30.0764 -62.9923 2.68181 -62.9923 -23.9223 GPRESSAVG: 44825000 60.7698 18.188 3.33284 16.9651 -29.4435 -61.9446 2.33537 -62.7761 -25.619 TIMING: 44825000 CPU: 59401.1, 0.00964823/step Wall: 59401.1, 0.00964823/step, 13.8693 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44825000 1946.5083 10450.9804 6898.0402 87.8499 -81633.2207 813.8428 0.0000 0.0000 24460.6970 -36975.3020 310.8497 -61435.9991 -36790.4000 310.9053 144.9821 150.7128 351645.2889 1.7480 1.9024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44825000 PRESSURE: 44825500 -392.023 193.024 631.688 193.024 -54.4243 10.5877 631.688 10.5877 196.818 GPRESSURE: 44825500 -363.477 209.869 637.015 382.968 40.6163 -26.4244 437.175 -76.2443 122.254 PRESSAVG: 44825500 -49.3164 16.1991 -18.4142 16.1991 90.642 -1.52371 -18.4142 -1.52371 6.22104 GPRESSAVG: 44825500 -51.6779 15.9099 -18.7673 16.7654 90.6565 -0.0512548 -20.5119 -3.3419 7.06187 TIMING: 44825500 CPU: 59405.9, 0.00973601/step Wall: 59405.9, 0.00973601/step, 13.9942 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44825500 1916.2808 10479.1355 6867.0565 97.7931 -81138.6967 506.5981 0.0000 0.0000 24515.7748 -36756.0578 311.5497 -61271.8326 -36573.2525 311.2429 -83.2098 -66.8691 350506.5857 15.8489 15.3468 PRESSURE: 44826000 -499.433 -72.1612 50.4442 -72.1612 696.138 63.6158 50.4442 63.6158 208.672 GPRESSURE: 44826000 -409.229 -165.327 40.0654 -219.017 615.729 -52.8501 -23.2305 129.733 285.843 PRESSAVG: 44826000 -58.188 -18.1468 -28.0306 -18.1468 56.8383 65.1557 -28.0306 65.1557 -13.7661 GPRESSAVG: 44826000 -58.9166 -17.9185 -28.2906 -16.7709 56.1626 64.0616 -27.3147 66.8566 -15.0078 TIMING: 44826000 CPU: 59410.8, 0.00975123/step Wall: 59410.8, 0.00975123/step, 14.0147 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44826000 1953.2446 10558.2751 6879.1829 88.8134 -81504.2385 754.6895 0.0000 0.0000 24360.7196 -36909.3134 309.5792 -61270.0331 -36734.4240 310.7646 135.1258 164.1144 351352.9791 -5.0386 -5.9206 PRESSURE: 44826500 -162.818 -38.6338 -232.391 -38.6338 -133.921 -78.1847 -232.391 -78.1847 -247.343 GPRESSURE: 44826500 -41.4532 -108.38 -85.7644 -67.9062 -218.727 -152.511 -57.3722 -112.48 -252.392 PRESSAVG: 44826500 19.2561 -26.0274 21.9426 -26.0274 0.845529 -5.25984 21.9426 -5.25984 -2.41381 GPRESSAVG: 44826500 19.9747 -25.7914 21.3612 -26.2151 2.24378 -6.58347 22.5855 -4.99939 -4.18978 TIMING: 44826500 CPU: 59415.6, 0.00969697/step Wall: 59415.6, 0.00969697/step, 13.9353 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44826500 1917.7124 10476.4894 6879.3797 91.6184 -81617.9620 659.6490 0.0000 0.0000 24452.7412 -37140.3719 310.7486 -61593.1131 -36952.8610 310.2900 -181.3606 -170.8572 350422.9113 5.8959 6.0095 LDB: ============= START OF LOAD BALANCING ============== 59417.8 LDB: ============== END OF LOAD BALANCING =============== 59417.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59417.8 LDB: ============= START OF LOAD BALANCING ============== 59418.2 LDB: Largest compute 91 load 0.047640 is 14.5% of average load 0.329303 LDB: Average compute 0.012452 is 3.8% of average load 0.329303 LDB: TIME 59418.2 LOAD: AVG 0.329303 MAX 0.352616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59418.2 LOAD: AVG 0.329303 MAX 0.352616 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59418.2 LOAD: AVG 0.329303 MAX 0.348849 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59418.2 LDB: =============== DONE WITH MIGRATION ================ 59418.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44827000 -827.91 -12.1707 412.291 -12.1707 -96.0514 -376.313 412.291 -376.313 -741.457 GPRESSURE: 44827000 -772.517 198.288 352.593 -110.451 -234.295 -257.916 436.447 -384.1 -597.802 PRESSAVG: 44827000 -16.8589 14.9474 37.0844 14.9474 -22.7191 21.2566 37.0844 21.2566 6.33061 GPRESSAVG: 44827000 -17.147 16.9248 36.9249 14.2 -21.8454 20.2772 36.0637 20.2813 4.78327 TIMING: 44827000 CPU: 59420.5, 0.00975218/step Wall: 59420.5, 0.00975218/step, 14.0133 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44827000 1941.8803 10384.1845 6853.4569 97.0789 -81162.9406 552.6727 0.0000 0.0000 24380.9537 -36952.7136 309.8363 -61333.6673 -36771.7959 310.6762 -555.1394 -534.8714 351033.7929 -11.0825 -11.4031 PRESSURE: 44827500 260.631 -132.472 -225.667 -132.472 -82.3167 -224.955 -225.667 -224.955 156.62 GPRESSURE: 44827500 243.781 -277.446 -117.292 -57.3847 -115.249 -138.873 -170.229 -249.057 161.489 PRESSAVG: 44827500 20.179 -2.15528 -3.9239 -2.15528 11.4041 -18.3012 -3.9239 -18.3012 -35.7848 GPRESSAVG: 44827500 17.951 -1.50331 -2.7131 -2.01167 11.5999 -17.7135 -4.86422 -18.9561 -35.0991 TIMING: 44827500 CPU: 59425.4, 0.00975517/step Wall: 59425.4, 0.00975518/step, 14.0163 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44827500 1903.6986 10339.1667 6914.4276 86.2349 -81129.1501 557.1472 0.0000 0.0000 24461.0897 -36867.3854 310.8547 -61328.4751 -36677.5911 310.0563 111.6447 96.6738 350035.3507 -1.4006 -1.8494 PRESSURE: 44828000 -222.787 -11.0831 -5.57528 -11.0831 -53.2769 340.797 -5.57528 340.797 -196.601 GPRESSURE: 44828000 -91.4201 -120.628 49.7404 29.378 -20.987 194.116 27.896 347.814 -278.539 PRESSAVG: 44828000 41.2059 -19.0271 -33.6201 -19.0271 -35.8888 -40.0886 -33.6201 -40.0886 26.8481 GPRESSAVG: 44828000 42.586 -20.6399 -32.3233 -17.8301 -35.4625 -40.834 -32.7034 -39.2515 26.9032 TIMING: 44828000 CPU: 59430.2, 0.00958474/step Wall: 59430.2, 0.00958474/step, 13.7701 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44828000 1925.4066 10490.2733 6865.5977 90.1787 -81524.6313 633.1687 0.0000 0.0000 24662.6246 -36857.3818 313.4158 -61520.0064 -36678.6744 311.1140 -157.5550 -130.3155 348339.3422 10.7217 11.3422 LDB: ============= START OF LOAD BALANCING ============== 59433.4 LDB: ============== END OF LOAD BALANCING =============== 59433.4 LDB: =============== DONE WITH MIGRATION ================ 59433.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59433.8 LDB: Largest compute 91 load 0.047099 is 14.2% of average load 0.331419 LDB: Average compute 0.012506 is 3.8% of average load 0.331419 LDB: TIME 59433.8 LOAD: AVG 0.331419 MAX 0.354069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59433.8 LOAD: AVG 0.331419 MAX 0.354069 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59433.8 LOAD: AVG 0.331419 MAX 0.350863 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59433.8 LDB: =============== DONE WITH MIGRATION ================ 59433.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44828500 -272.074 -130.786 -255.7 -130.786 -506.351 -43.2209 -255.7 -43.2209 -82.9328 GPRESSURE: 44828500 -265.867 -109.803 -115.191 -109.513 -482.495 -44.2823 -427.124 175.423 -45.5823 PRESSAVG: 44828500 -67.5603 -67.6346 -42.8791 -67.6346 17.8339 12.7949 -42.8791 12.7949 14.1531 GPRESSAVG: 44828500 -66.8185 -66.3287 -43.5182 -70.2867 18.7228 13.059 -44.2895 13.7142 13.2513 TIMING: 44828500 CPU: 59435, 0.00967015/step Wall: 59435, 0.00967015/step, 13.8914 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44828500 1895.7179 10441.9597 6824.8642 88.7393 -81284.8985 442.6519 0.0000 0.0000 24365.0604 -37225.9051 309.6344 -61590.9655 -37029.2898 310.0126 -287.1193 -264.6481 348961.7437 -11.8578 -11.6148 PRESSURE: 44829000 338.203 -60.3758 101.951 -60.3758 -180.873 300.89 101.951 300.89 392.359 GPRESSURE: 44829000 223.766 -202.091 -98.6707 -103.816 -29.5177 213.929 199.413 70.6826 432.393 PRESSAVG: 44829000 43.8494 -52.9517 46.4216 -52.9517 14.3472 -22.0867 46.4216 -22.0867 -14.9186 GPRESSAVG: 44829000 44.0554 -54.4859 43.2833 -52.9902 13.7705 -23.7934 46.1574 -24.6823 -14.8086 TIMING: 44829000 CPU: 59439.9, 0.00971735/step Wall: 59439.9, 0.00971735/step, 13.9579 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44829000 1920.6023 10461.5472 6802.1675 109.7284 -81510.3076 636.6618 0.0000 0.0000 24222.1722 -37357.4282 307.8185 -61579.6004 -37184.9197 309.2816 183.2299 208.8806 349401.4464 14.4260 14.3391 PRESSURE: 44829500 -174.901 108.07 25.7147 108.07 -81.5947 5.96992 25.7147 5.96992 167.66 GPRESSURE: 44829500 -181.251 -1.10725 149.81 217.161 -7.74536 -98.0436 -78.4039 194.974 168.116 PRESSAVG: 44829500 -7.51 -52.313 -5.00528 -52.313 28.1015 -1.3796 -5.00528 -1.3796 -3.4971 GPRESSAVG: 44829500 -7.82175 -50.522 -6.89655 -51.5148 27.2312 -0.0911098 -3.76099 -0.907007 -4.21908 TIMING: 44829500 CPU: 59444.7, 0.00971824/step Wall: 59444.7, 0.00971824/step, 13.9578 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44829500 1869.4705 10331.4980 6813.3060 87.8034 -81534.4959 685.7244 0.0000 0.0000 24315.1079 -37431.5858 308.9996 -61746.6937 -37239.9972 307.8697 -29.6118 -6.9602 350924.9959 5.6981 5.0634 LDB: ============= START OF LOAD BALANCING ============== 59448.9 LDB: ============== END OF LOAD BALANCING =============== 59448.9 LDB: =============== DONE WITH MIGRATION ================ 59448.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59449.3 LDB: Largest compute 2528 load 0.042843 is 12.9% of average load 0.330848 LDB: Average compute 0.012493 is 3.8% of average load 0.330848 LDB: TIME 59449.3 LOAD: AVG 0.330848 MAX 0.352118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59449.3 LOAD: AVG 0.330848 MAX 0.352118 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59449.3 LOAD: AVG 0.330848 MAX 0.350177 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59449.3 LDB: =============== DONE WITH MIGRATION ================ 59449.3 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 -393.474 70.0164 -120.971 70.0164 -472.864 -195.206 -120.971 -195.206 82.2438 GPRESSURE: 44830000 -433.203 130.205 -275.019 -10.001 -461.534 -275.017 36.1947 -334.691 182.339 PRESSAVG: 44830000 -5.94954 -89.8338 35.1437 -89.8338 -1.63945 -13.5416 35.1437 -13.5416 19.16 GPRESSAVG: 44830000 -4.5939 -89.0389 35.179 -90.6279 0.355333 -14.8334 33.0867 -12.2607 17.5445 TIMING: 44830000 CPU: 59449.6, 0.00971396/step Wall: 59449.6, 0.00971396/step, 13.9503 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44830000 1889.8289 10432.7952 6802.0248 95.9748 -81347.3588 481.3258 0.0000 0.0000 24326.8195 -37318.5898 309.1484 -61645.4093 -37136.2430 309.2724 -261.3645 -237.4660 349942.5067 3.8570 4.4353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44830000 PRESSURE: 44830500 332.424 -86.9477 400.585 -86.9477 -54.4193 189.058 400.585 189.058 550.594 GPRESSURE: 44830500 266.52 -60.6378 396.576 -78.0595 -42.2054 185.526 463.166 123.056 650.448 PRESSAVG: 44830500 15.5197 -82.8346 6.11337 -82.8346 -41.3817 -20.1515 6.11337 -20.1515 -3.78937 GPRESSAVG: 44830500 14.2902 -85.2745 5.93345 -81.4631 -42.9197 -19.252 5.09815 -23.9204 -4.25425 TIMING: 44830500 CPU: 59454.4, 0.0096501/step Wall: 59454.4, 0.0096501/step, 13.8573 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44830500 1921.5209 10657.5811 6783.4479 104.2415 -81722.7213 725.3200 0.0000 0.0000 24589.5104 -36941.0994 312.4867 -61530.6099 -36765.2891 310.3512 276.1997 291.5875 349347.2161 -9.8838 -10.9613 PRESSURE: 44831000 -173.002 -235.059 -101.477 -235.059 -652.062 -205.874 -101.477 -205.874 -617.179 GPRESSURE: 44831000 -186.935 -84.0378 -126.089 -225.783 -498.383 -83.7203 -39.9822 -140.08 -667.323 PRESSAVG: 44831000 -20.8098 -26.3091 39.0477 -26.3091 4.24959 -50.2454 39.0477 -50.2454 -7.87258 GPRESSAVG: 44831000 -22.2 -24.5228 37.4565 -27.5493 5.54671 -50.3578 40.8181 -46.5041 -9.05669 TIMING: 44831000 CPU: 59459.3, 0.00964695/step Wall: 59459.3, 0.00964695/step, 13.8514 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44831000 1885.0848 10386.8918 6838.1726 94.8039 -81217.0386 379.1594 0.0000 0.0000 24220.7706 -37412.1555 307.8007 -61632.9261 -37237.6415 310.1932 -480.7476 -450.8803 350130.7174 -8.1443 -8.5700 LDB: ============= START OF LOAD BALANCING ============== 59464.4 LDB: ============== END OF LOAD BALANCING =============== 59464.4 LDB: =============== DONE WITH MIGRATION ================ 59464.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59464.7 LDB: Largest compute 2515 load 0.041970 is 12.7% of average load 0.329676 LDB: Average compute 0.012481 is 3.8% of average load 0.329676 LDB: TIME 59464.8 LOAD: AVG 0.329676 MAX 0.352882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59464.8 LOAD: AVG 0.329676 MAX 0.352882 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59464.8 LOAD: AVG 0.329676 MAX 0.348013 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59464.8 LDB: =============== DONE WITH MIGRATION ================ 59464.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44831500 224.57 -148.975 368.558 -148.975 21.7872 -18.6665 368.558 -18.6665 452.803 GPRESSURE: 44831500 224.597 -213.396 295.823 -123.746 67.3392 72.391 80.2755 -38.8286 471.923 PRESSAVG: 44831500 37.1233 -39.762 70.2995 -39.762 -74.2775 -29.2036 70.2995 -29.2036 36.9415 GPRESSAVG: 44831500 36.3427 -40.5117 71.9655 -38.5073 -74.0557 -29.4205 66.3755 -30.2733 36.9173 TIMING: 44831500 CPU: 59464.1, 0.00976088/step Wall: 59464.1, 0.00976088/step, 14.0136 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44831500 1952.3369 10445.1043 6770.4376 74.5696 -81673.1763 859.2413 0.0000 0.0000 24185.6690 -37385.8177 307.3546 -61571.4867 -37213.4892 308.4806 233.0536 254.6198 349978.7365 -0.0709 -0.2652 PRESSURE: 44832000 509.242 -118.262 27.1294 -118.262 457.677 -268.821 27.1294 -268.821 102.207 GPRESSURE: 44832000 521.371 -109.929 128.943 4.65191 432.793 -166.473 -128.924 -255.718 216.895 PRESSAVG: 44832000 3.84144 -34.8416 56.733 -34.8416 18.2428 -18.1076 56.733 -18.1076 18.0148 GPRESSAVG: 44832000 4.12513 -32.3664 54.6591 -37.6356 19.0305 -18.7087 58.8642 -17.0632 18.175 TIMING: 44832000 CPU: 59469, 0.00966405/step Wall: 59469, 0.00966405/step, 13.8733 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44832000 1877.9823 10399.7571 6824.8307 87.0465 -81544.5635 730.3123 0.0000 0.0000 24374.8994 -37249.7353 309.7594 -61624.6348 -37081.8741 309.3863 356.3752 390.3531 349611.7040 13.3664 13.7769 PRESSURE: 44832500 780.011 39.7553 -186.311 39.7553 -13.6387 -17.5355 -186.311 -17.5355 57.5894 GPRESSURE: 44832500 803.959 83.4699 -266.965 45.7833 -20.1638 -122.787 -92.0191 -98.7605 122.108 PRESSAVG: 44832500 -9.64713 -15.9399 64.0216 -15.9399 35.3211 -36.0749 64.0216 -36.0749 2.02725 GPRESSAVG: 44832500 -10.7926 -16.5757 64.4372 -15.4025 36.4632 -37.6491 64.5904 -37.4047 1.54022 TIMING: 44832500 CPU: 59473.8, 0.00963683/step Wall: 59473.8, 0.00963683/step, 13.8329 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44832500 1885.7789 10443.0625 6880.9364 82.1461 -81608.7014 751.2239 0.0000 0.0000 24316.9710 -37248.5827 309.0232 -61565.5537 -37072.5047 309.4658 274.6538 301.9679 350271.9167 9.2338 9.0703 LDB: ============= START OF LOAD BALANCING ============== 59479.8 LDB: ============== END OF LOAD BALANCING =============== 59479.8 LDB: =============== DONE WITH MIGRATION ================ 59479.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59480.2 LDB: Largest compute 2523 load 0.042921 is 13.0% of average load 0.330197 LDB: Average compute 0.012458 is 3.8% of average load 0.330197 LDB: TIME 59480.2 LOAD: AVG 0.330197 MAX 0.352938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59480.2 LOAD: AVG 0.330197 MAX 0.352938 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59480.2 LOAD: AVG 0.330197 MAX 0.34967 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59480.2 LDB: =============== DONE WITH MIGRATION ================ 59480.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44833000 -583.238 -37.9126 -34.4348 -37.9126 235.525 224.39 -34.4348 224.39 50.9654 GPRESSURE: 44833000 -466.516 -127.968 11.4768 105.471 154.017 224.221 -63.2324 51.5177 60.8593 PRESSAVG: 44833000 13.1485 -15.0682 48.0262 -15.0682 7.80395 -19.532 48.0262 -19.532 15.9228 GPRESSAVG: 44833000 12.715 -14.8327 45.5372 -13.7939 8.45188 -18.012 47.4516 -19.9183 13.9492 TIMING: 44833000 CPU: 59478.6, 0.00966423/step Wall: 59478.6, 0.00966423/step, 13.8709 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44833000 1946.4184 10419.8383 6899.3474 87.8016 -81460.4944 533.9139 0.0000 0.0000 24465.3506 -37107.8241 310.9089 -61573.1747 -36940.6784 309.2071 -98.9159 -83.8797 350604.6047 12.2918 11.7054 PRESSURE: 44833500 -470.364 223.571 411.171 223.571 -129.461 -105.603 411.171 -105.603 318.245 GPRESSURE: 44833500 -290.471 321.237 315.993 220.638 -206.674 -75.6582 550.238 -188.337 237.63 PRESSAVG: 44833500 -66.4128 4.2708 5.15666 4.2708 17.6805 -64.0177 5.15666 -64.0177 8.95858 GPRESSAVG: 44833500 -66.665 4.61794 7.72483 4.37935 17.6754 -64.643 3.68426 -61.9561 10.513 TIMING: 44833500 CPU: 59483.4, 0.0096317/step Wall: 59483.4, 0.0096317/step, 13.8228 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44833500 1813.4649 10466.2217 6869.6480 91.7952 -81677.3208 671.0673 0.0000 0.0000 24582.2253 -37182.8983 312.3941 -61765.1236 -37006.7358 309.8300 -93.8599 -86.5052 350638.2229 -13.2579 -12.8255 PRESSURE: 44834000 -155.035 -183.166 -324.182 -183.166 238.078 186.975 -324.182 186.975 -185.859 GPRESSURE: 44834000 4.77315 -368.925 -223.018 -68.4163 160.611 175.355 -144.652 138.026 -173.774 PRESSAVG: 44834000 -21.7695 27.7921 -17.4268 27.7921 17.7817 -16.3247 -17.4268 -16.3247 31.7599 GPRESSAVG: 44834000 -22.5745 26.4609 -17.8524 28.589 16.9884 -16.1199 -17.6515 -16.8372 32.9005 TIMING: 44834000 CPU: 59488.3, 0.00966755/step Wall: 59488.3, 0.00966755/step, 13.8729 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44834000 1914.8653 10427.5705 6820.9551 90.6464 -81558.4593 626.7236 0.0000 0.0000 24491.6798 -37186.0185 311.2435 -61677.6983 -37006.2442 309.3928 -34.2722 -2.7966 349864.2286 9.2574 9.1048 PRESSURE: 44834500 -191.18 8.06454 188.845 8.06454 132.58 191.231 188.845 191.231 238.377 GPRESSURE: 44834500 -0.676121 114.355 232.082 87.435 107.398 150.736 69.6889 377.958 181.649 PRESSAVG: 44834500 -74.1742 -14.0413 -39.996 -14.0413 33.6276 16.9527 -39.996 16.9527 -30.3875 GPRESSAVG: 44834500 -71.7938 -13.5027 -41.7306 -14.8622 32.6935 18.9576 -40.9309 15.7775 -30.3305 TIMING: 44834500 CPU: 59493.1, 0.00968865/step Wall: 59493.1, 0.00968864/step, 13.9019 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44834500 1902.5016 10419.8749 6815.2184 85.8684 -81252.0916 533.6617 0.0000 0.0000 24373.0659 -37121.9007 309.7361 -61494.9666 -36949.1199 309.0590 59.9256 96.1237 349567.8588 -23.6447 -23.1436 LDB: ============= START OF LOAD BALANCING ============== 59495.3 LDB: ============== END OF LOAD BALANCING =============== 59495.3 LDB: =============== DONE WITH MIGRATION ================ 59495.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59495.7 LDB: Largest compute 95 load 0.041690 is 12.6% of average load 0.330876 LDB: Average compute 0.012500 is 3.8% of average load 0.330876 LDB: TIME 59495.7 LOAD: AVG 0.330876 MAX 0.352562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59495.7 LOAD: AVG 0.330876 MAX 0.352562 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59495.7 LOAD: AVG 0.330876 MAX 0.350105 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59495.7 LDB: =============== DONE WITH MIGRATION ================ 59495.7 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 -683.634 -112.393 304.351 -112.393 33.9989 -314.107 304.351 -314.107 361.659 GPRESSURE: 44835000 -594.838 -66.4581 417.228 117.352 -44.1836 -249.137 434.301 -124.805 361.969 PRESSAVG: 44835000 -61.4102 31.7751 29.4162 31.7751 30.0083 -40.2479 29.4162 -40.2479 -39.5893 GPRESSAVG: 44835000 -60.4546 29.7338 30.7315 32.4547 30.102 -42.6191 27.0516 -39.6245 -40.0894 TIMING: 44835000 CPU: 59498, 0.00973809/step Wall: 59498, 0.00973809/step, 13.9715 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44835000 1941.9625 10522.0857 6866.2221 97.0116 -81300.0436 422.3165 0.0000 0.0000 24387.8239 -37062.6213 309.9236 -61450.4453 -36889.9429 310.1017 -95.9922 -92.3508 350706.6728 -23.6637 -23.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44835000 PRESSURE: 44835500 -234.004 -311.777 445.051 -311.777 118.324 67.5973 445.051 67.5973 -394.11 GPRESSURE: 44835500 -91.6556 -413.507 272.482 -302.454 57.9908 72.9402 380.036 -86.5727 -440.633 PRESSAVG: 44835500 36.8384 -31.1072 57.1414 -31.1072 -6.09364 7.28128 57.1414 7.28128 -18.6521 GPRESSAVG: 44835500 35.387 -30.5091 55.7261 -31.568 -3.96585 8.01144 57.6598 6.97309 -18.3964 TIMING: 44835500 CPU: 59502.8, 0.00966491/step Wall: 59502.8, 0.00966491/step, 13.8651 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44835500 1932.8054 10467.0989 6875.5546 82.3718 -81634.2726 589.7450 0.0000 0.0000 24357.4465 -37329.2504 309.5376 -61686.6969 -37153.7120 309.2685 -169.9299 -158.0993 348583.1491 4.0309 4.3416 PRESSURE: 44836000 -383.131 -297.351 19.6537 -297.351 -767.136 -21.9758 19.6537 -21.9758 -189.875 GPRESSURE: 44836000 -389.938 -161.089 48.1701 -326.613 -619.794 -1.96091 99.8759 -134.838 -227.87 PRESSAVG: 44836000 -27.5008 -73.7294 46.2612 -73.7294 20.3703 -19.0256 46.2612 -19.0256 8.03137 GPRESSAVG: 44836000 -26.1641 -72.4383 47.0263 -73.4308 20.8937 -18.8844 48.3415 -20.3432 8.24091 TIMING: 44836000 CPU: 59507.7, 0.00970685/step Wall: 59507.7, 0.00970685/step, 13.9239 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44836000 1961.9867 10457.5851 6869.6397 73.3237 -81266.2951 514.4016 0.0000 0.0000 24336.6641 -37052.6943 309.2735 -61389.3584 -36875.5339 309.4495 -446.7143 -412.5340 349770.0383 0.3003 0.9902 LDB: ============= START OF LOAD BALANCING ============== 59510.8 LDB: ============== END OF LOAD BALANCING =============== 59510.8 LDB: =============== DONE WITH MIGRATION ================ 59510.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59511.2 LDB: Largest compute 95 load 0.044709 is 13.5% of average load 0.331207 LDB: Average compute 0.012497 is 3.8% of average load 0.331207 LDB: TIME 59511.2 LOAD: AVG 0.331207 MAX 0.356063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59511.2 LOAD: AVG 0.331207 MAX 0.356063 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59511.2 LOAD: AVG 0.331207 MAX 0.350664 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59511.2 LDB: =============== DONE WITH MIGRATION ================ 59511.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44836500 -90.5318 -22.9544 113.476 -22.9544 51.6626 181.912 113.476 181.912 490.819 GPRESSURE: 44836500 15.2611 -67.6213 -53.0098 -202.526 126.179 56.8162 14.9975 199.979 338.818 PRESSAVG: 44836500 -23.5811 -8.08602 -13.5706 -8.08602 -22.0544 9.50053 -13.5706 9.50053 -7.05021 GPRESSAVG: 44836500 -22.8886 -8.16788 -14.1633 -9.61491 -24.9898 9.13899 -12.2664 9.25302 -5.22363 TIMING: 44836500 CPU: 59512.5, 0.00973675/step Wall: 59512.5, 0.00973675/step, 13.9655 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44836500 1913.9101 10450.3972 6860.0710 93.4196 -81408.0818 605.3945 0.0000 0.0000 24422.6193 -37062.2701 310.3658 -61484.8895 -36888.4836 310.4429 150.6498 160.0862 350459.0749 -17.5619 -17.7007 PRESSURE: 44837000 -617.916 198.69 268.24 198.69 -305.566 160.122 268.24 160.122 -98.4616 GPRESSURE: 44837000 -759.844 113.215 131.189 115.403 -263.435 162.354 304.29 154.93 60.6186 PRESSAVG: 44837000 -29.5606 -34.8133 -43.5942 -34.8133 23.7423 -19.3833 -43.5942 -19.3833 -29.4969 GPRESSAVG: 44837000 -31.0414 -36.2755 -44.4651 -35.8022 25.0886 -18.7649 -42.7053 -18.9395 -29.6911 TIMING: 44837000 CPU: 59517.3, 0.00962224/step Wall: 59517.3, 0.00962225/step, 13.7999 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44837000 1960.3279 10607.2864 6909.5662 86.1965 -81181.0497 371.5906 0.0000 0.0000 24285.0659 -36961.0161 308.6178 -61246.0821 -36788.9190 310.4438 -340.6479 -320.8869 350174.6767 -11.7717 -11.8813 PRESSURE: 44837500 0.47336 -81.0562 65.3037 -81.0562 -171.407 -149.581 65.3037 -149.581 -492.295 GPRESSURE: 44837500 -30.5202 101.922 -129.527 -119.491 -221.309 -184.911 211.612 -277.861 -390.633 PRESSAVG: 44837500 -40.2898 -15.7763 -19.7162 -15.7763 1.51458 18.0277 -19.7162 18.0277 21.9228 GPRESSAVG: 44837500 -40.3773 -14.4368 -18.5715 -15.9607 1.71686 18.3489 -17.1915 17.7313 20.3005 TIMING: 44837500 CPU: 59522.2, 0.00969347/step Wall: 59522.2, 0.00969347/step, 13.9007 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44837500 1900.2702 10521.6323 6837.9531 100.2759 -81564.3653 565.0959 0.0000 0.0000 24648.6407 -36990.4974 313.2381 -61639.1380 -36812.0808 310.8987 -221.0761 -214.1542 349105.3873 -5.6175 -6.1200 LDB: ============= START OF LOAD BALANCING ============== 59526.3 LDB: ============== END OF LOAD BALANCING =============== 59526.3 LDB: =============== DONE WITH MIGRATION ================ 59526.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59526.7 LDB: Largest compute 95 load 0.045873 is 13.9% of average load 0.329858 LDB: Average compute 0.012477 is 3.8% of average load 0.329858 LDB: TIME 59526.7 LOAD: AVG 0.329858 MAX 0.357282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59526.7 LOAD: AVG 0.329858 MAX 0.357282 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59526.7 LOAD: AVG 0.329858 MAX 0.347159 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59526.7 LDB: =============== DONE WITH MIGRATION ================ 59526.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44838000 -446.951 -80.1518 311.058 -80.1518 -686.794 -89.2017 311.058 -89.2017 -110.221 GPRESSURE: 44838000 -261.704 -122.486 252.87 -171.684 -719.099 54.0128 124.097 -70.1707 -178.183 PRESSAVG: 44838000 -28.3472 -32.5041 14.2882 -32.5041 12.1642 -0.0314776 14.2882 -0.0314776 -1.0587 GPRESSAVG: 44838000 -26.6587 -32.4005 13.9092 -33.5184 12.4538 0.353897 14.5455 -1.46367 -1.23698 TIMING: 44838000 CPU: 59527, 0.00968147/step Wall: 59527, 0.00968147/step, 13.8822 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44838000 1885.5812 10608.3174 6823.6726 72.3780 -81261.5437 569.9632 0.0000 0.0000 24300.0259 -37001.6054 308.8079 -61301.6313 -36830.4668 310.7245 -414.6553 -386.3286 350922.9911 -5.7472 -5.1473 PRESSURE: 44838500 34.5375 436.494 -389.771 436.494 -394.775 -183.455 -389.771 -183.455 -227.618 GPRESSURE: 44838500 -29.9402 500.616 -280.187 336.969 -364.921 -220.369 -388.471 -205.252 -159.142 PRESSAVG: 44838500 -41.658 -3.95148 -7.00768 -3.95148 1.24 14.063 -7.00768 14.063 -1.89328 GPRESSAVG: 44838500 -44.1383 -3.73264 -4.62328 -4.83295 0.609195 14.088 -6.39489 16.3839 -2.08265 TIMING: 44838500 CPU: 59531.8, 0.00960424/step Wall: 59531.8, 0.00960424/step, 13.7701 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44838500 1999.3008 10420.9824 6881.7918 97.8271 -81293.9396 604.4060 0.0000 0.0000 24375.4926 -36914.1388 309.7669 -61289.6314 -36734.5912 310.6186 -195.9516 -184.6676 350086.5725 -14.1038 -15.2039 PRESSURE: 44839000 128.99 -217.748 -99.1085 -217.748 346.072 83.3096 -99.1085 83.3096 435.953 GPRESSURE: 44839000 206.048 -26.4844 67.1768 -77.0115 438.335 52.0966 -135.105 29.4935 288.6 PRESSAVG: 44839000 -58.935 -23.3735 38.535 -23.3735 51.0916 -21.6421 38.535 -21.6421 -11.617 GPRESSAVG: 44839000 -60.4636 -24.8389 38.0461 -22.8847 52.1449 -20.9811 38.947 -23.8514 -12.1435 TIMING: 44839000 CPU: 59536.6, 0.00958076/step Wall: 59536.6, 0.00958076/step, 13.7351 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44839000 1924.0485 10504.1309 6857.2730 87.1428 -81666.3983 837.8954 0.0000 0.0000 24330.1293 -37125.7784 309.1904 -61455.9077 -36964.4508 310.4736 303.6718 310.9942 348867.0632 -6.4868 -6.8207 LDB: ============= START OF LOAD BALANCING ============== 59541.7 LDB: ============== END OF LOAD BALANCING =============== 59541.7 LDB: =============== DONE WITH MIGRATION ================ 59541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59542.1 LDB: Largest compute 107 load 0.044324 is 13.4% of average load 0.329577 LDB: Average compute 0.012417 is 3.8% of average load 0.329577 LDB: TIME 59542.1 LOAD: AVG 0.329577 MAX 0.357872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59542.1 LOAD: AVG 0.329577 MAX 0.357872 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59542.1 LOAD: AVG 0.329577 MAX 0.3491 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59542.1 LDB: =============== DONE WITH MIGRATION ================ 59542.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44839500 367.497 326.626 35.7402 326.626 -145.789 -24.2187 35.7402 -24.2187 236.838 GPRESSURE: 44839500 479.021 226.267 -19.7664 347.886 -138.819 68.0056 -159.855 167.179 163.315 PRESSAVG: 44839500 -48.1977 -24.1189 89.1918 -24.1189 23.2871 -11.0494 89.1918 -11.0494 2.73587 GPRESSAVG: 44839500 -48.534 -24.3739 89.3608 -24.5863 23.2845 -7.95482 89.1996 -10.3296 4.24427 TIMING: 44839500 CPU: 59541.5, 0.00967803/step Wall: 59541.5, 0.00967802/step, 13.8732 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44839500 1895.2406 10421.8231 6895.8734 98.9459 -81303.5359 590.5381 0.0000 0.0000 24465.8681 -36935.2467 310.9154 -61401.1148 -36752.4002 310.3931 152.8484 167.8390 350319.0151 -7.3916 -7.0017 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 -179.068 -64.9769 39.8273 -64.9769 -257.111 292.468 39.8273 292.468 176.99 GPRESSURE: 44840000 -245.044 -107.326 -8.96355 -134.633 -156.714 297.678 -67.6025 280.463 176.991 PRESSAVG: 44840000 13.6131 -33.5448 -47.91 -33.5448 -27.5747 5.21307 -47.91 5.21307 -7.08219 GPRESSAVG: 44840000 11.371 -33.5834 -48.758 -34.7199 -27.4141 2.99797 -46.8557 4.53457 -7.70654 TIMING: 44840000 CPU: 59546.3, 0.00969948/step Wall: 59546.3, 0.00969948/step, 13.9026 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44840000 1943.0979 10508.0185 6905.1282 93.9131 -81530.2597 730.9412 0.0000 0.0000 24607.6639 -36741.4968 312.7174 -61349.1606 -36564.9844 311.6693 -86.3959 -74.9221 350669.8916 -7.0146 -7.9165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44840000 PRESSURE: 44840500 720.183 -164.357 -131.019 -164.357 106.211 16.6999 -131.019 16.6999 426.332 GPRESSURE: 44840500 847.491 -281.562 -193.292 -180.962 24.6181 -15.5594 -75.7032 146.281 535.629 PRESSAVG: 44840500 -54.5703 -23.2538 -18.3009 -23.2538 20.6309 -12.9754 -18.3009 -12.9754 20.5712 GPRESSAVG: 44840500 -53.8279 -23.8183 -16.6411 -24.571 19.4856 -11.4852 -19.0168 -14.3997 20.7307 TIMING: 44840500 CPU: 59551.2, 0.00977066/step Wall: 59551.2, 0.00977067/step, 14.0033 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44840500 1842.3204 10462.5633 6842.8817 97.9958 -81555.1470 671.8862 0.0000 0.0000 24538.3024 -37099.1972 311.8359 -61637.4997 -36918.4297 311.4779 417.5753 469.2461 348461.3127 -4.4561 -4.5372 LDB: ============= START OF LOAD BALANCING ============== 59557.2 LDB: ============== END OF LOAD BALANCING =============== 59557.2 LDB: =============== DONE WITH MIGRATION ================ 59557.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59557.6 LDB: Largest compute 95 load 0.044039 is 13.4% of average load 0.329860 LDB: Average compute 0.012447 is 3.8% of average load 0.329860 LDB: TIME 59557.6 LOAD: AVG 0.32986 MAX 0.364312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59557.6 LOAD: AVG 0.32986 MAX 0.364312 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59557.6 LOAD: AVG 0.32986 MAX 0.348916 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59557.6 LDB: =============== DONE WITH MIGRATION ================ 59557.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44841000 -485.101 -138.791 147.407 -138.791 -66.7841 415.161 147.407 415.161 -247.359 GPRESSURE: 44841000 -458.16 27.3882 71.5223 -243.525 -123.146 268.907 311.567 520.811 -116.12 PRESSAVG: 44841000 -34.8574 15.905 20.8568 15.905 21.5966 15.351 20.8568 15.351 -20.1798 GPRESSAVG: 44841000 -33.9918 17.9374 20.3369 19.5841 21.8496 14.2293 20.3217 17.1328 -19.2474 TIMING: 44841000 CPU: 59556, 0.00969679/step Wall: 59556, 0.00969679/step, 13.896 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44841000 1952.4407 10386.4149 6876.2096 106.0984 -81268.3534 514.2155 0.0000 0.0000 24325.2366 -37107.7376 309.1283 -61432.9742 -36927.7829 309.7657 -266.4148 -232.4753 351704.9688 -11.1469 -10.4632 PRESSURE: 44841500 -137.607 273.453 29.4896 273.453 26.3774 -31.3111 29.4896 -31.3111 137.744 GPRESSURE: 44841500 -187.836 173.271 46.7927 70.7259 74.0585 -91.4771 111.406 -35.2117 186.668 PRESSAVG: 44841500 -18.0539 12.1776 4.95327 12.1776 14.6551 82.6687 4.95327 82.6687 37.4121 GPRESSAVG: 44841500 -19.1256 11.1042 4.99524 12.4209 14.6818 81.8366 4.86977 85.5667 38.5738 TIMING: 44841500 CPU: 59560.9, 0.00965272/step Wall: 59560.9, 0.00965272/step, 13.8315 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44841500 1880.5418 10552.7410 6883.9545 90.8387 -81411.6646 496.7575 0.0000 0.0000 24169.4887 -37337.3424 307.1490 -61506.8310 -37161.9047 308.9148 8.8381 24.2968 350237.3669 11.3378 11.3767 PRESSURE: 44842000 733.138 58.4561 -312.349 58.4561 100.26 -75.0879 -312.349 -75.0879 153.957 GPRESSURE: 44842000 762.307 10.6098 -281.888 97.8744 113.113 14.2273 -231.386 -6.08186 248.814 PRESSAVG: 44842000 71.0934 19.6075 -10.4652 19.6075 -30.1516 24.0704 -10.4652 24.0704 -11.9057 GPRESSAVG: 44842000 70.7214 19.7102 -8.88279 19.6998 -30.0228 24.6235 -13.2226 24.5843 -10.9636 TIMING: 44842000 CPU: 59565.7, 0.00967819/step Wall: 59565.7, 0.00967819/step, 13.8667 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44842000 1886.8704 10305.7857 6883.2872 86.2507 -81674.5931 556.1135 0.0000 0.0000 24469.3026 -37486.9829 310.9591 -61956.2855 -37303.7413 309.1715 329.1183 374.7444 349015.0423 9.6787 9.9117 PRESSURE: 44842500 -345.025 146.468 120.218 146.468 -451.015 7.86073 120.218 7.86073 -43.9339 GPRESSURE: 44842500 -225.368 114.004 159.852 205.378 -418.758 149.785 70.0322 14.5642 -71.0429 PRESSAVG: 44842500 12.7433 -5.97276 -35.9085 -5.97276 -35.6498 45.8968 -35.9085 45.8968 -0.00153796 GPRESSAVG: 44842500 15.2028 -4.96011 -36.9213 -5.41092 -36.929 45.8826 -32.3525 45.3296 -1.13527 TIMING: 44842500 CPU: 59570.5, 0.00966898/step Wall: 59570.5, 0.00966898/step, 13.8522 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44842500 1883.6071 10463.3655 6864.9635 80.5495 -81389.8346 529.6311 0.0000 0.0000 24239.8450 -37327.8729 308.0431 -61567.7179 -37152.1105 308.7846 -279.9911 -238.3894 350994.1657 -7.6360 -7.6205 LDB: ============= START OF LOAD BALANCING ============== 59572.7 LDB: ============== END OF LOAD BALANCING =============== 59572.7 LDB: =============== DONE WITH MIGRATION ================ 59572.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59573.1 LDB: Largest compute 2515 load 0.044286 is 13.4% of average load 0.329428 LDB: Average compute 0.012436 is 3.8% of average load 0.329428 LDB: TIME 59573.1 LOAD: AVG 0.329428 MAX 0.36322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59573.1 LOAD: AVG 0.329428 MAX 0.36322 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59573.1 LOAD: AVG 0.329428 MAX 0.348903 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59573.1 LDB: =============== DONE WITH MIGRATION ================ 59573.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44843000 -368.147 58.2653 -166.909 58.2653 285.64 46.7707 -166.909 46.7707 -398.105 GPRESSURE: 44843000 -262.51 -26.3924 -85.7794 -39.3582 257.014 -27.294 -173.463 33.1001 -413.314 PRESSAVG: 44843000 61.0681 10.4016 -2.06005 10.4016 -70.0763 -19.0736 -2.06005 -19.0736 26.5525 GPRESSAVG: 44843000 60.4278 12.4798 -0.418135 11.4116 -68.1235 -17.8732 -1.7197 -17.7331 27.4467 TIMING: 44843000 CPU: 59575.4, 0.00965549/step Wall: 59575.4, 0.00965549/step, 13.8315 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44843000 1883.3530 10363.6296 6914.4094 81.6849 -81438.8483 613.4363 0.0000 0.0000 24403.2190 -37179.1160 310.1193 -61582.3350 -37005.9513 308.8177 -160.2036 -139.6031 349232.6010 5.8481 6.5837 PRESSURE: 44843500 197.8 -106.405 64.0431 -106.405 52.3528 149.084 64.0431 149.084 -411.74 GPRESSURE: 44843500 139.995 -96.5196 160.856 -31.9375 93.8118 158.875 -7.50697 98.7667 -355.961 PRESSAVG: 44843500 31.9717 -0.355579 -16.8351 -0.355579 -27.4569 24.3477 -16.8351 24.3477 -29.0369 GPRESSAVG: 44843500 32.4558 0.180234 -17.1966 1.17295 -28.6707 25.3125 -18.3657 22.8111 -29.716 TIMING: 44843500 CPU: 59580.2, 0.00969221/step Wall: 59580.2, 0.00969221/step, 13.8827 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44843500 1897.9171 10466.5258 6824.4033 85.9901 -81604.2743 679.4383 0.0000 0.0000 24274.1041 -37375.8956 308.4785 -61649.9997 -37204.2645 308.9434 -53.8624 -40.7181 349985.3069 -8.1740 -8.6436 PRESSURE: 44844000 213.385 -17.8037 236.099 -17.8037 -24.8444 -82.3787 236.099 -82.3787 104.614 GPRESSURE: 44844000 261.261 -32.0302 130.574 -157.132 20.4346 -55.8571 219.987 -47.8375 36.9115 PRESSAVG: 44844000 7.68112 5.97958 -21.482 5.97958 8.51208 43.9802 -21.482 43.9802 16.4115 GPRESSAVG: 44844000 6.93742 4.96086 -21.6734 4.16002 9.58824 45.4332 -20.7441 42.6301 16.2856 TIMING: 44844000 CPU: 59585.1, 0.00976178/step Wall: 59585.1, 0.00976178/step, 13.981 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44844000 1833.6029 10511.5215 6847.0016 98.5754 -81511.3995 643.2131 0.0000 0.0000 24549.9438 -37027.5413 311.9839 -61577.4850 -36843.1088 309.2282 97.7181 106.2025 351245.6482 10.8682 10.9371 LDB: ============= START OF LOAD BALANCING ============== 59588.3 LDB: ============== END OF LOAD BALANCING =============== 59588.3 LDB: =============== DONE WITH MIGRATION ================ 59588.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59588.6 LDB: Largest compute 2515 load 0.043505 is 13.2% of average load 0.329096 LDB: Average compute 0.012450 is 3.8% of average load 0.329096 LDB: TIME 59588.6 LOAD: AVG 0.329096 MAX 0.35322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59588.6 LOAD: AVG 0.329096 MAX 0.35322 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59588.6 LOAD: AVG 0.329096 MAX 0.347937 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59588.6 LDB: =============== DONE WITH MIGRATION ================ 59588.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44844500 -78.7258 -92.3254 -255.392 -92.3254 -234.792 -30.1447 -255.392 -30.1447 124.191 GPRESSURE: 44844500 29.4935 -45.5158 -249.137 45.0473 -253.803 19.8201 -147.46 13.5149 108.771 PRESSAVG: 44844500 -26.2954 57.6465 53.7874 57.6465 32.4657 -46.6018 53.7874 -46.6018 15.0251 GPRESSAVG: 44844500 -25.4851 58.7104 55.1293 58.1823 34.8997 -45.5515 53.5805 -47.1665 13.3237 TIMING: 44844500 CPU: 59589.9, 0.00968668/step Wall: 59589.9, 0.00968668/step, 13.8721 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44844500 1884.1968 10412.9373 6837.6577 92.7355 -81557.2992 701.9687 0.0000 0.0000 24548.1642 -37079.6392 311.9613 -61627.8033 -36901.9280 310.0810 -63.1091 -38.5127 351005.0138 7.0652 7.5795 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 -772.934 -100.619 373.449 -100.619 84.0367 -220.022 373.449 -220.022 -352.514 GPRESSURE: 44845000 -793.675 61.8136 363.801 -30.3419 -72.5793 -195.966 293.336 -243.795 -146.823 PRESSAVG: 44845000 -12.8772 16.3408 23.1287 16.3408 41.5955 -44.5243 23.1287 -44.5243 40.9027 GPRESSAVG: 44845000 -12.4721 17.0466 23.3077 18.751 40.8832 -44.2184 22.2319 -41.5816 40.7931 TIMING: 44845000 CPU: 59594.8, 0.00976741/step Wall: 59594.8, 0.00976741/step, 13.9864 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44845000 1935.6049 10478.3469 6805.3259 89.3764 -81345.8120 559.2373 0.0000 0.0000 24366.3627 -37111.5579 309.6509 -61477.9206 -36946.5265 309.6445 -347.1371 -337.6924 350386.2812 23.2070 23.0681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44845000 PRESSURE: 44845500 4.21681 33.8996 593.157 33.8996 756.322 246.841 593.157 246.841 -378.856 GPRESSURE: 44845500 50.8144 164.933 375.031 -7.1597 756.383 371.679 545.098 289.222 -298.968 PRESSAVG: 44845500 -59.4906 72.0837 8.06043 72.0837 37.2062 16.6953 8.06043 16.6953 9.33243 GPRESSAVG: 44845500 -58.9917 72.8677 9.00469 70.26 36.4721 14.5821 8.75835 16.0785 9.68582 TIMING: 44845500 CPU: 59599.7, 0.00968257/step Wall: 59599.7, 0.00968256/step, 13.8635 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44845500 1930.9371 10584.9992 6856.0973 76.5148 -81326.6262 657.6735 0.0000 0.0000 24498.3329 -36722.0714 311.3280 -61220.4043 -36544.6182 310.8442 127.2277 169.4100 349630.4280 -4.3173 -4.2780 LDB: ============= START OF LOAD BALANCING ============== 59603.8 LDB: ============== END OF LOAD BALANCING =============== 59603.8 LDB: =============== DONE WITH MIGRATION ================ 59603.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59604.2 LDB: Largest compute 2515 load 0.043913 is 13.3% of average load 0.330538 LDB: Average compute 0.012468 is 3.8% of average load 0.330538 LDB: TIME 59604.2 LOAD: AVG 0.330538 MAX 0.355819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59604.2 LOAD: AVG 0.330538 MAX 0.355819 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59604.2 LOAD: AVG 0.330538 MAX 0.350108 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59604.2 LDB: =============== DONE WITH MIGRATION ================ 59604.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44846000 -57.0687 -119.495 192.054 -119.495 221.011 -38.27 192.054 -38.27 -280.523 GPRESSURE: 44846000 62.5166 -345.44 275.492 -123.884 261.765 -46.4677 374.539 -54.4873 -336.597 PRESSAVG: 44846000 -39.7734 -2.82535 -14.5764 -2.82535 54.7092 9.56526 -14.5764 9.56526 10.1683 GPRESSAVG: 44846000 -37.6848 -3.54171 -15.3382 -4.2306 55.0885 9.31393 -13.7886 9.18578 9.81899 TIMING: 44846000 CPU: 59604.5, 0.00973647/step Wall: 59604.5, 0.00973647/step, 13.9394 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44846000 1934.6383 10530.0207 6884.3562 83.4027 -81170.3009 484.6453 0.0000 0.0000 24604.1790 -36649.0587 312.6731 -61253.2377 -36476.2083 312.1950 -38.8601 -4.1050 350359.4441 8.3680 9.0742 PRESSURE: 44846500 287.541 -75.4285 88.3388 -75.4285 -85.2554 -189.531 88.3388 -189.531 672.452 GPRESSURE: 44846500 274.106 -7.83116 141.971 -80.6871 73.1443 -208.221 292.165 -177.332 621.153 PRESSAVG: 44846500 -44.1265 -80.9731 16.9643 -80.9731 26.2965 -19.2014 16.9643 -19.2014 11.5194 GPRESSAVG: 44846500 -46.0433 -78.4625 17.783 -81.8184 27.9126 -20.8353 17.509 -18.9695 11.8038 TIMING: 44846500 CPU: 59609.4, 0.00972838/step Wall: 59609.4, 0.00972838/step, 13.9264 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44846500 1864.1570 10400.2875 6877.1036 91.7290 -81213.1765 485.5032 0.0000 0.0000 24323.7644 -37170.6318 309.1096 -61494.3962 -36985.6455 311.0292 291.5794 322.8012 349866.8162 -2.1035 -2.1090 PRESSURE: 44847000 -436.151 -214.044 282.686 -214.044 -332.617 295.879 282.686 295.879 -116.452 GPRESSURE: 44847000 -482.267 -356.29 343.231 -81.069 -160.121 224.319 189.699 204.447 -151.951 PRESSAVG: 44847000 -24.0054 -46.3168 -14.7438 -46.3168 29.6048 46.4243 -14.7438 46.4243 13.704 GPRESSAVG: 44847000 -24.1118 -46.7048 -15.2328 -45.6318 28.9902 46.2702 -14.4398 44.4286 14.0862 TIMING: 44847000 CPU: 59614.3, 0.00970903/step Wall: 59614.3, 0.00970903/step, 13.8974 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44847000 1919.0860 10457.4988 6884.9498 90.2824 -81004.2604 350.6080 0.0000 0.0000 24253.1511 -37048.6843 308.2122 -61301.8354 -36870.8090 309.0665 -295.0732 -264.7797 351148.2400 6.4344 6.3215 LDB: ============= START OF LOAD BALANCING ============== 59619.4 LDB: ============== END OF LOAD BALANCING =============== 59619.4 LDB: =============== DONE WITH MIGRATION ================ 59619.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59619.8 LDB: Largest compute 2515 load 0.044256 is 13.5% of average load 0.328691 LDB: Average compute 0.012438 is 3.8% of average load 0.328691 LDB: TIME 59619.8 LOAD: AVG 0.328691 MAX 0.352342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59619.8 LOAD: AVG 0.328691 MAX 0.352342 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59619.8 LOAD: AVG 0.328691 MAX 0.347352 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59619.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59619.8 PRESSURE: 44847500 -306.115 -184.808 -126.006 -184.808 17.665 -517.18 -126.006 -517.18 398.294 GPRESSURE: 44847500 -242.827 -345.251 -131.956 -108.719 -51.0251 -437.345 -33.2776 -385.414 470.182 PRESSAVG: 44847500 -17.0881 -46.0844 6.72383 -46.0844 -16.7287 17.5779 6.72383 17.5779 29.859 GPRESSAVG: 44847500 -16.7432 -46.6461 8.19177 -46.6973 -15.9401 18.3839 6.64445 19.0131 30.2692 TIMING: 44847500 CPU: 59619.1, 0.00974095/step Wall: 59619.1, 0.00974095/step, 13.9417 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44847500 1903.3469 10413.6660 6872.5104 99.5189 -81107.2507 493.7758 0.0000 0.0000 24400.1032 -36924.3296 310.0797 -61324.4328 -36755.0947 309.8417 36.6147 58.7765 350991.2563 -1.3193 -0.8047 PRESSURE: 44848000 -47.887 168.806 -90.4097 168.806 -28.493 272.311 -90.4097 272.311 97.586 GPRESSURE: 44848000 30.4993 54.7635 -199.368 126.877 -0.757109 295.842 -65.758 152.235 98.3459 PRESSAVG: 44848000 27.9896 -36.5437 1.4226 -36.5437 -38.8535 35.5231 1.4226 35.5231 -28.2491 GPRESSAVG: 44848000 24.7529 -34.2438 -0.866378 -35.7077 -38.853 33.9564 1.60342 34.8615 -26.4584 TIMING: 44848000 CPU: 59624, 0.0097164/step Wall: 59624, 0.0097164/step, 13.9053 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44848000 1921.2380 10339.4799 6901.2405 84.5665 -81108.0923 610.9085 0.0000 0.0000 24544.7232 -36705.9357 311.9175 -61250.6589 -36526.0540 310.7999 7.0687 42.6960 350639.4031 -13.0376 -13.5195 PRESSURE: 44848500 -374.225 -49.6211 -290.658 -49.6211 135.135 -265.31 -290.658 -265.31 99.7694 GPRESSURE: 44848500 -367.768 -229.519 -244.458 -33.7704 162.184 -302.573 -153.108 -196.775 23.1527 PRESSAVG: 44848500 18.7058 -33.5724 -31.3157 -33.5724 -15.6448 10.1723 -31.3157 10.1723 29.17 GPRESSAVG: 44848500 17.9878 -33.1991 -30.0773 -32.6357 -17.5279 10.6233 -31.1506 10.5792 29.0788 TIMING: 44848500 CPU: 59628.9, 0.00977585/step Wall: 59628.9, 0.00977585/step, 13.989 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44848500 1896.9419 10443.2252 6865.2468 95.7718 -81045.7208 448.2051 0.0000 0.0000 24389.7720 -36906.5580 309.9484 -61296.3300 -36724.4711 310.8875 -46.4405 -60.8104 350051.0305 10.7437 9.8463 LDB: ============= START OF LOAD BALANCING ============== 59634.9 LDB: ============== END OF LOAD BALANCING =============== 59634.9 LDB: =============== DONE WITH MIGRATION ================ 59634.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59635.3 LDB: Largest compute 2515 load 0.045626 is 13.8% of average load 0.330745 LDB: Average compute 0.012420 is 3.8% of average load 0.330745 LDB: TIME 59635.3 LOAD: AVG 0.330745 MAX 0.35899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59635.3 LOAD: AVG 0.330745 MAX 0.35899 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59635.3 LOAD: AVG 0.330745 MAX 0.350221 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59635.3 LDB: =============== DONE WITH MIGRATION ================ 59635.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44849000 -111.425 -210.171 -89.8513 -210.171 91.3248 303.14 -89.8513 303.14 -343.619 GPRESSURE: 44849000 -100.555 -391.958 -79.2123 -91.3778 185.243 202.389 137.044 326.928 -389.538 PRESSAVG: 44849000 60.4078 8.80766 -6.3195 8.80766 -54.0092 7.25774 -6.3195 7.25774 -5.88891 GPRESSAVG: 44849000 60.7008 7.98349 -6.35894 8.87934 -55.2493 6.07483 -5.51538 5.45266 -6.07151 TIMING: 44849000 CPU: 59633.7, 0.00975733/step Wall: 59633.7, 0.00975733/step, 13.9611 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44849000 1924.6905 10484.1944 6839.6848 85.3744 -81228.2307 585.4493 0.0000 0.0000 24434.9385 -36873.8988 310.5224 -61308.8373 -36689.6045 310.1036 -121.2396 -101.6169 353279.7893 0.1699 -0.2067 PRESSURE: 44849500 264.629 -7.9008 59.555 -7.9008 395.648 -376.339 59.555 -376.339 783.447 GPRESSURE: 44849500 184.449 -73.4727 -47.189 -142.219 395.367 -295.499 147.553 -186.268 822.008 PRESSAVG: 44849500 102.805 -23.5075 19.2636 -23.5075 -80.1109 -56.1744 19.2636 -56.1744 -5.50313 GPRESSAVG: 44849500 101.209 -23.2023 17.7877 -22.8428 -80.4576 -56.671 19.9778 -55.3085 -3.06665 TIMING: 44849500 CPU: 59638.6, 0.0096238/step Wall: 59638.6, 0.0096238/step, 13.7687 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44849500 1904.1581 10468.9402 6836.6265 89.7152 -81573.7929 815.2019 0.0000 0.0000 24415.8348 -37043.3161 310.2796 -61459.1509 -36864.2798 310.4167 481.2411 467.2746 349846.0167 5.7302 5.8950 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 541.263 -11.5971 130.065 -11.5971 -52.1721 -44.6735 130.065 -44.6735 -145.773 GPRESSURE: 44850000 440.965 -135.017 -26.3513 52.4728 35.1273 -107.017 344.559 -49.0958 -17.3584 PRESSAVG: 44850000 42.8628 -6.06076 -18.079 -6.06076 -16.1621 8.19949 -18.079 8.19949 -11.2632 GPRESSAVG: 44850000 42.4036 -8.30762 -17.0988 -6.78587 -16.4436 8.89592 -17.5052 9.13246 -11.4438 TIMING: 44850000 CPU: 59643.4, 0.00965017/step Wall: 59643.4, 0.00965017/step, 13.8051 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44850000 1908.8848 10331.8927 6873.0834 88.8196 -81377.7769 840.8841 0.0000 0.0000 24459.9587 -36874.2536 310.8403 -61334.2123 -36684.0800 310.6885 114.4395 152.9114 351032.9011 5.1458 4.8387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44850000 PRESSURE: 44850500 845.696 -15.9158 146.002 -15.9158 -125.938 118.444 146.002 118.444 153.748 GPRESSURE: 44850500 676.887 -54.7747 199.462 -39.4086 -54.3682 25.0303 94.4538 152.385 347.267 PRESSAVG: 44850500 63.719 15.5204 8.64525 15.5204 -11.6615 30.2436 8.64525 30.2436 14.3319 GPRESSAVG: 44850500 64.1453 17.36 7.51534 12.2757 -12.3354 29.1431 9.04123 28.1414 13.1863 TIMING: 44850500 CPU: 59648.2, 0.00967507/step Wall: 59648.2, 0.00967507/step, 13.8394 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44850500 1877.6741 10507.9484 6921.6713 78.4844 -81300.6772 593.9314 0.0000 0.0000 24292.2729 -37028.6946 308.7094 -61320.9676 -36856.1950 310.4855 291.1687 323.2620 349739.7369 22.1298 21.6654 LDB: ============= START OF LOAD BALANCING ============== 59650.4 LDB: ============== END OF LOAD BALANCING =============== 59650.4 LDB: =============== DONE WITH MIGRATION ================ 59650.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59650.8 LDB: Largest compute 95 load 0.047893 is 14.5% of average load 0.329769 LDB: Average compute 0.012460 is 3.8% of average load 0.329769 LDB: TIME 59650.8 LOAD: AVG 0.329769 MAX 0.359316 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59650.8 LOAD: AVG 0.329769 MAX 0.359316 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59650.8 LOAD: AVG 0.329769 MAX 0.346876 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59650.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59650.8 PRESSURE: 44851000 -29.6436 -84.6043 324.572 -84.6043 -500.887 430.387 324.572 430.387 -85.1444 GPRESSURE: 44851000 -33.4671 -53.211 329.496 -208.733 -413.843 377.558 212.205 515.39 -53.3926 PRESSAVG: 44851000 15.0118 6.21002 8.07038 6.21002 -77.5266 -37.522 8.07038 -37.522 -13.752 GPRESSAVG: 44851000 14.3809 6.01132 6.64047 7.87996 -77.685 -36.6409 7.4414 -37.0993 -13.4402 TIMING: 44851000 CPU: 59653.1, 0.00977614/step Wall: 59653.1, 0.00977614/step, 13.9826 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44851000 1895.2437 10415.4377 6922.8561 87.9524 -81572.5630 710.8921 0.0000 0.0000 24424.1152 -37116.0656 310.3848 -61540.1809 -36940.7053 309.7449 -205.2249 -166.9011 350147.8230 -25.4223 -25.5814 PRESSURE: 44851500 176.128 -160.015 148.181 -160.015 -309.534 -66.9228 148.181 -66.9228 -527.382 GPRESSURE: 44851500 111.496 -13.0079 115.215 -162.887 -256.409 -120.655 -34.6537 -64.2968 -469.204 PRESSAVG: 44851500 20.3338 -5.40073 68.8519 -5.40073 -46.4017 35.2603 68.8519 35.2603 25.7937 GPRESSAVG: 44851500 19.288 -5.27955 69.8476 -6.88058 -46.1916 33.7966 67.8583 34.3883 24.235 TIMING: 44851500 CPU: 59658, 0.00972151/step Wall: 59658, 0.00972151/step, 13.9031 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44851500 1898.6164 10403.3355 6886.7917 95.9319 -81085.1532 340.3917 0.0000 0.0000 24195.4861 -37264.5998 307.4794 -61460.0860 -37099.2407 309.1314 -220.2627 -204.7058 350362.6328 -0.0914 -0.8895 PRESSURE: 44852000 -291.085 -104.955 50.3394 -104.955 -834.824 -143.061 50.3394 -143.061 -139.678 GPRESSURE: 44852000 -248.599 50.4832 11.651 -178.279 -718.173 -189.212 21.8341 -179.925 -228.428 PRESSAVG: 44852000 38.8017 7.04824 26.9836 7.04824 -28.6471 -4.48351 26.9836 -4.48351 -8.06986 GPRESSAVG: 44852000 37.9402 8.56655 26.2694 8.02586 -27.6078 -4.37357 27.3938 -3.18994 -7.98197 TIMING: 44852000 CPU: 59662.8, 0.00971796/step Wall: 59662.8, 0.00971796/step, 13.8967 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44852000 1895.2422 10447.9671 6907.5478 88.5503 -81361.0522 552.4840 0.0000 0.0000 24275.8156 -37193.4452 308.5002 -61469.2608 -37008.3058 309.7039 -421.8625 -398.3997 351130.4304 0.6949 0.7835 LDB: ============= START OF LOAD BALANCING ============== 59666 LDB: ============== END OF LOAD BALANCING =============== 59666 LDB: =============== DONE WITH MIGRATION ================ 59666 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59666.4 LDB: Largest compute 2515 load 0.043318 is 13.1% of average load 0.330114 LDB: Average compute 0.012463 is 3.8% of average load 0.330114 LDB: TIME 59666.4 LOAD: AVG 0.330114 MAX 0.358193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59666.4 LOAD: AVG 0.330114 MAX 0.358193 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59666.4 LOAD: AVG 0.330114 MAX 0.348665 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59666.4 LDB: =============== DONE WITH MIGRATION ================ 59666.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44852500 -466.565 -154.449 -276.394 -154.449 -752.373 -428.897 -276.394 -428.897 -312.318 GPRESSURE: 44852500 -339.133 -81.3495 -350.585 -100.178 -765.789 -522.424 -168.533 -308.046 -382.566 PRESSAVG: 44852500 13.4573 -7.55745 80.8387 -7.55745 -23.0111 -8.17957 80.8387 -8.17957 -2.37429 GPRESSAVG: 44852500 14.6022 -5.41087 82.3045 -7.9808 -23.4004 -10.4577 80.5464 -6.60217 -2.48358 TIMING: 44852500 CPU: 59667.7, 0.00971/step Wall: 59667.7, 0.00971/step, 13.884 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44852500 1945.6393 10435.4873 6890.7390 93.0871 -81475.7495 555.7689 0.0000 0.0000 24330.2379 -37224.7898 309.1918 -61555.0277 -37053.8012 309.7268 -510.4186 -495.8294 351390.5967 -3.9760 -3.7606 PRESSURE: 44853000 -92.1205 288.946 -35.2091 288.946 -68.7255 -37.0408 -35.2091 -37.0408 -241.93 GPRESSURE: 44853000 -152.858 230.587 40.815 142.606 24.3836 -87.7917 -179.896 174.131 -192.833 PRESSAVG: 44853000 26.9553 -40.8797 -42.7464 -40.8797 -0.783098 -42.4254 -42.7464 -42.4254 -4.26394 GPRESSAVG: 44853000 26.1355 -40.2909 -42.9139 -40.6028 -1.00005 -39.9989 -46.276 -43.6456 -5.39662 TIMING: 44853000 CPU: 59672.6, 0.00991375/step Wall: 59672.6, 0.00991375/step, 14.1739 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44853000 1871.6892 10494.1765 6818.9413 87.1333 -81330.3786 537.2875 0.0000 0.0000 24493.5382 -37027.6126 311.2671 -61521.1507 -36844.4675 309.7897 -134.2587 -107.1026 349579.4783 7.3027 6.5796 PRESSURE: 44853500 533.334 232.951 -198.581 232.951 -101.076 -196.142 -198.581 -196.142 328.326 GPRESSURE: 44853500 548.16 193.93 -168.328 247.556 -140.01 -306.633 -247.169 -187.854 385.974 PRESSAVG: 44853500 63.237 8.11876 25.9206 8.11876 -2.66281 25.34 25.9206 25.34 27.5227 GPRESSAVG: 44853500 60.8886 8.64064 24.6661 8.50004 0.729706 24.2112 25.1052 24.4385 27.5922 TIMING: 44853500 CPU: 59677.6, 0.00981379/step Wall: 59677.6, 0.00981379/step, 14.0296 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44853500 1868.5443 10558.0827 6869.4044 87.3535 -81360.1955 637.7245 0.0000 0.0000 24385.8918 -36953.1943 309.8991 -61339.0861 -36769.5238 310.6361 253.5277 264.7079 350941.2566 29.3656 29.7368 LDB: ============= START OF LOAD BALANCING ============== 59681.7 LDB: ============== END OF LOAD BALANCING =============== 59681.7 LDB: =============== DONE WITH MIGRATION ================ 59681.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59682.1 LDB: Largest compute 95 load 0.046637 is 14.2% of average load 0.327658 LDB: Average compute 0.012415 is 3.8% of average load 0.327658 LDB: TIME 59682.1 LOAD: AVG 0.327658 MAX 0.360684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59682.1 LOAD: AVG 0.327658 MAX 0.360684 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59682.1 LOAD: AVG 0.327658 MAX 0.346779 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59682.1 LDB: =============== DONE WITH MIGRATION ================ 59682.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44854000 -61.2308 48.3874 -90.0623 48.3874 -363.53 158.376 -90.0623 158.376 -100.735 GPRESSURE: 44854000 -123.625 43.5116 -78.0302 76.9487 -357.127 206.832 -86.7271 -23.6871 19.5773 PRESSAVG: 44854000 -33.7751 -28.1371 10.7684 -28.1371 -13.5648 -6.62373 10.7684 -6.62373 28.8829 GPRESSAVG: 44854000 -33.3763 -26.7789 9.91222 -28.1788 -13.3686 -6.08344 9.52068 -5.21735 28.6904 TIMING: 44854000 CPU: 59682.4, 0.00977783/step Wall: 59682.4, 0.00977783/step, 13.9769 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44854000 1901.2386 10433.0568 6903.2573 82.4934 -81198.7076 497.2880 0.0000 0.0000 24517.1947 -36864.1788 311.5677 -61381.3735 -36684.7689 310.0397 -175.1650 -153.7252 351413.0722 -6.1523 -6.0182 PRESSURE: 44854500 -507.688 -93.9181 -312.681 -93.9181 -26.7186 -184.63 -312.681 -184.63 -168.408 GPRESSURE: 44854500 -437.102 -50.2269 -281.676 -229.069 18.725 -153.171 -84.352 -120.473 -210.209 PRESSAVG: 44854500 -13.965 49.3834 -17.6513 49.3834 -59.9576 19.4744 -17.6513 19.4744 3.2877 GPRESSAVG: 44854500 -14.8853 49.4954 -17.0419 49.1361 -59.6088 19.8824 -18.078 19.0926 3.78532 TIMING: 44854500 CPU: 59687.3, 0.00966809/step Wall: 59687.3, 0.00966809/step, 13.8187 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44854500 1937.8349 10461.0802 6949.9823 86.7276 -81384.0655 580.6739 0.0000 0.0000 24327.1074 -37040.6593 309.1520 -61367.7667 -36864.2627 310.5164 -234.2717 -209.5290 350554.4859 -23.5450 -23.5696 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 632.927 -350.45 -253.809 -350.45 185.01 152.871 -253.809 152.871 -96.2242 GPRESSURE: 44855000 539.749 -307.058 -128.149 -136.651 169.089 225.7 -166.396 102.597 20.6287 PRESSAVG: 44855000 38.4309 -47.945 15.3686 -47.945 -9.11151 -37.7071 15.3686 -37.7071 8.65722 GPRESSAVG: 44855000 38.2668 -47.9811 17.1967 -47.2546 -7.62876 -38.6203 13.7306 -36.9978 6.53264 TIMING: 44855000 CPU: 59692.1, 0.00970546/step Wall: 59692.1, 0.00970546/step, 13.8707 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44855000 1908.4863 10502.3620 6863.3234 89.5540 -81564.6216 833.6807 0.0000 0.0000 24198.0106 -37169.2047 307.5115 -61367.2154 -36996.1162 309.4806 240.5710 243.1557 351878.8631 12.6589 12.3902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44855000 LDB: ============= START OF LOAD BALANCING ============== 59697.2 LDB: ============== END OF LOAD BALANCING =============== 59697.2 LDB: =============== DONE WITH MIGRATION ================ 59697.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59697.6 LDB: Largest compute 95 load 0.045250 is 13.7% of average load 0.329875 LDB: Average compute 0.012486 is 3.8% of average load 0.329875 LDB: TIME 59697.6 LOAD: AVG 0.329875 MAX 0.351512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59697.6 LOAD: AVG 0.329875 MAX 0.351512 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59697.6 LOAD: AVG 0.329875 MAX 0.348778 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59697.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59697.6 PRESSURE: 44855500 -156.812 -188.717 -169.775 -188.717 -621.163 -139.158 -169.775 -139.158 -80.1384 GPRESSURE: 44855500 -187.95 -182.727 -158.037 27.3738 -504.797 -185.104 -53.6286 -184.357 -115.756 PRESSAVG: 44855500 13.0074 42.8319 -36.0589 42.8319 23.3351 -24.7435 -36.0589 -24.7435 17.3043 GPRESSAVG: 44855500 12.8496 44.1926 -36.8877 42.4021 22.6426 -26.9046 -35.0439 -24.2427 15.4639 TIMING: 44855500 CPU: 59697, 0.00966385/step Wall: 59697, 0.00966385/step, 13.8099 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44855500 1905.2359 10361.6417 6913.6135 93.3348 -81562.3251 651.7819 0.0000 0.0000 24395.1021 -37241.6152 310.0161 -61636.7173 -37057.3832 309.3380 -286.0377 -269.5011 350779.1088 17.8823 16.9854 PRESSURE: 44856000 77.6538 -182.464 -141.202 -182.464 46.6963 -116.352 -141.202 -116.352 -39.3986 GPRESSURE: 44856000 80.2451 -87.614 -180.475 -312.692 165.898 27.8486 -17.0197 192.921 -105.89 PRESSAVG: 44856000 0.35269 16.3799 -12.8985 16.3799 13.4173 30.7088 -12.8985 30.7088 20.1378 GPRESSAVG: 44856000 0.760004 16.2706 -13.9876 17.2379 12.8356 31.9958 -13.5197 33.1351 19.7826 TIMING: 44856000 CPU: 59701.8, 0.00964885/step Wall: 59701.8, 0.00964885/step, 13.7871 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44856000 1838.9891 10504.1540 6864.0271 90.5625 -81336.6536 574.8597 0.0000 0.0000 24353.4809 -37110.5803 309.4872 -61464.0613 -36933.4483 310.1687 28.3172 46.7513 350118.5719 11.3026 11.1261 PRESSURE: 44856500 491.259 99.8567 125.586 99.8567 592.952 424.979 125.586 424.979 -179.994 GPRESSURE: 44856500 544.379 134.242 115.898 -11.0387 639.285 434.71 -16.8231 573.611 -221.471 PRESSAVG: 44856500 57.2208 -97.1236 -19.1859 -97.1236 -47.9993 17.9406 -19.1859 17.9406 5.13639 GPRESSAVG: 44856500 58.1819 -96.1855 -19.8546 -96.8879 -48.2181 17.8582 -19.2879 16.6082 3.2464 TIMING: 44856500 CPU: 59706.6, 0.00964324/step Wall: 59706.6, 0.00964324/step, 13.7778 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44856500 1860.3901 10429.3647 6874.5734 104.7243 -81533.8071 714.3936 0.0000 0.0000 24475.8274 -37074.5336 311.0420 -61550.3610 -36896.1077 309.5945 301.4053 320.7309 350929.2570 4.7860 4.4034 LDB: ============= START OF LOAD BALANCING ============== 59712.6 LDB: ============== END OF LOAD BALANCING =============== 59712.6 LDB: =============== DONE WITH MIGRATION ================ 59712.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59713 LDB: Largest compute 2514 load 0.042434 is 12.8% of average load 0.330492 LDB: Average compute 0.012444 is 3.8% of average load 0.330492 LDB: TIME 59713 LOAD: AVG 0.330492 MAX 0.356683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59713 LOAD: AVG 0.330492 MAX 0.356683 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59713 LOAD: AVG 0.330492 MAX 0.349797 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59713 LDB: =============== DONE WITH MIGRATION ================ 59713 Info: useSync: 1 useProxySync: 0 PRESSURE: 44857000 -395.364 226.961 -15.8943 226.961 -29.9102 230.671 -15.8943 230.671 -129.355 GPRESSURE: 44857000 -398.816 297.454 -27.0169 232.284 -101.584 316.304 2.16417 163.291 11.923 PRESSAVG: 44857000 26.1209 -10.03 -22.5481 -10.03 47.301 -10.6129 -22.5481 -10.6129 -15.2712 GPRESSAVG: 44857000 25.0255 -9.23998 -22.2424 -9.33374 46.4956 -10.4826 -22.9531 -9.52878 -15.7201 TIMING: 44857000 CPU: 59711.4, 0.00963423/step Wall: 59711.4, 0.00963423/step, 13.7636 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44857000 1892.2270 10488.7878 6839.2585 80.5857 -81040.1366 463.3947 0.0000 0.0000 24497.8961 -36777.9867 311.3225 -61275.8828 -36597.9325 310.8096 -184.8764 -162.8258 350348.9119 19.3836 18.6003 PRESSURE: 44857500 100.173 -357.208 -114.654 -357.208 369.961 35.8725 -114.654 35.8725 164.373 GPRESSURE: 44857500 215.277 -189.757 -20.3803 -452.937 355.779 39.0795 -67.409 47.0982 113.321 PRESSAVG: 44857500 -20.9029 -70.1805 18.7713 -70.1805 16.6096 14.9385 18.7713 14.9385 -15.4648 GPRESSAVG: 44857500 -20.9842 -69.0092 18.8919 -70.565 17.3741 14.7082 19.5957 15.5403 -14.7487 TIMING: 44857500 CPU: 59716.3, 0.00969676/step Wall: 59716.3, 0.00969676/step, 13.8515 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44857500 1885.2358 10428.6027 6871.4412 82.2901 -81686.3377 815.6607 0.0000 0.0000 24518.0461 -37085.0611 311.5785 -61603.1072 -36904.8147 310.2504 211.5020 228.1259 350871.5038 -6.5861 -6.1196 PRESSURE: 44858000 576.554 -102.066 357.647 -102.066 34.6859 113.395 357.647 113.395 570.965 GPRESSURE: 44858000 697.695 -333.676 463.435 34.5259 20.9741 1.4941 183.507 131.828 576.761 PRESSAVG: 44858000 -5.39415 -34.2004 -52.375 -34.2004 -23.9249 -43.7783 -52.375 -43.7783 -7.18613 GPRESSAVG: 44858000 -3.91583 -35.08 -52.2342 -32.8375 -24.2139 -42.8492 -54.7257 -44.8119 -7.24384 TIMING: 44858000 CPU: 59721.1, 0.00971709/step Wall: 59721.1, 0.00971709/step, 13.8792 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44858000 1905.7988 10398.7324 6852.4153 87.3642 -81719.3620 981.5482 0.0000 0.0000 24571.5482 -36921.9549 312.2584 -61493.5031 -36743.2731 311.0478 394.0684 431.8102 349968.3607 -12.1684 -11.7912 PRESSURE: 44858500 48.0392 258.597 21.2572 258.597 -156.641 -98.7101 21.2572 -98.7101 -182.429 GPRESSURE: 44858500 51.288 235.264 25.3351 187.638 36.7912 -169.958 165.26 -184.999 -323.847 PRESSAVG: 44858500 -45.9968 -23.5606 5.83742 -23.5606 43.4441 0.643041 5.83742 0.643041 -12.1754 GPRESSAVG: 44858500 -47.4583 -23.5349 4.79217 -22.0713 45.6838 -0.220342 7.40856 2.6999 -13.6267 TIMING: 44858500 CPU: 59726, 0.00975023/step Wall: 59726, 0.00975023/step, 13.9252 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44858500 1905.1674 10581.1630 6853.2179 91.2439 -81113.6652 589.3594 0.0000 0.0000 24530.0256 -36563.4880 311.7308 -61093.5136 -36382.2939 311.7515 -97.0103 -78.5893 351211.2513 -4.9094 -5.1337 LDB: ============= START OF LOAD BALANCING ============== 59728.2 LDB: ============== END OF LOAD BALANCING =============== 59728.2 LDB: =============== DONE WITH MIGRATION ================ 59728.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59728.6 LDB: Largest compute 2514 load 0.047438 is 14.4% of average load 0.330244 LDB: Average compute 0.012440 is 3.8% of average load 0.330244 LDB: TIME 59728.6 LOAD: AVG 0.330244 MAX 0.361203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59728.6 LOAD: AVG 0.330244 MAX 0.361203 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59728.6 LOAD: AVG 0.330244 MAX 0.349047 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59728.6 LDB: =============== DONE WITH MIGRATION ================ 59728.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44859000 66.4109 234.833 220.487 234.833 4.32312 534.431 220.487 534.431 -43.5478 GPRESSURE: 44859000 19.6158 156.406 179.884 131.887 89.0663 442.218 331.173 260.057 -25.1572 PRESSAVG: 44859000 43.4721 13.3831 0.15648 13.3831 25.9272 28.6281 0.15648 28.6281 -13.5902 GPRESSAVG: 44859000 41.5448 12.7357 0.169333 12.7073 25.2598 29.0717 -0.862169 28.9585 -12.7103 TIMING: 44859000 CPU: 59730.9, 0.00979393/step Wall: 59730.9, 0.00979393/step, 13.9863 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44859000 1914.7404 10479.1709 6840.7282 85.6284 -81416.6367 725.0718 0.0000 0.0000 24546.1983 -36825.0986 311.9363 -61371.2969 -36638.6259 312.0460 9.0621 27.8417 350412.8850 18.6030 18.0314 PRESSURE: 44859500 -394.922 -120.35 -166.331 -120.35 382.638 40.1859 -166.331 40.1859 361.525 GPRESSURE: 44859500 -270.05 -184.895 -184.224 -32.6628 224.639 90.8751 -59.882 -48.0062 424.783 PRESSAVG: 44859500 32.475 -28.5594 -4.81255 -28.5594 13.7167 44.9704 -4.81255 44.9704 3.74588 GPRESSAVG: 44859500 33.7575 -27.1415 -2.75604 -28.4291 12.1879 45.9007 -4.85743 43.0247 4.00356 TIMING: 44859500 CPU: 59735.8, 0.00980077/step Wall: 59735.8, 0.00980077/step, 13.9947 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44859500 1967.3971 10448.2058 6891.3354 81.4205 -81568.4383 703.2416 0.0000 0.0000 24410.5303 -37066.3076 310.2122 -61476.8379 -36888.1934 310.3485 116.4140 126.4572 351341.1431 16.6459 16.6496 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 -561.431 -220.611 -183.233 -220.611 6.91029 258.767 -183.233 258.767 19.1544 GPRESSURE: 44860000 -358.856 -235.729 -277.065 -170.225 -120.286 192.807 -107.611 120.621 61.8877 PRESSAVG: 44860000 39.3254 -5.99818 10.8923 -5.99818 -9.56596 -13.1441 10.8923 -13.1441 -4.79388 GPRESSAVG: 44860000 37.7915 -6.0898 10.5233 -4.29833 -9.62101 -14.6641 9.73708 -11.024 -3.63728 TIMING: 44860000 CPU: 59740.7, 0.00978758/step Wall: 59740.7, 0.00978758/step, 13.9745 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44860000 1951.9203 10556.4929 6857.8854 88.6488 -81464.2363 603.9049 0.0000 0.0000 24273.8564 -37131.5275 308.4753 -61405.3839 -36950.2653 309.7112 -178.4555 -139.0849 351141.1849 8.3218 8.1777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44860000 LDB: ============= START OF LOAD BALANCING ============== 59743.9 LDB: ============== END OF LOAD BALANCING =============== 59743.9 LDB: =============== DONE WITH MIGRATION ================ 59743.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59744.3 LDB: Largest compute 100 load 0.043201 is 13.1% of average load 0.328829 LDB: Average compute 0.012405 is 3.8% of average load 0.328829 LDB: TIME 59744.3 LOAD: AVG 0.328829 MAX 0.353348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59744.3 LOAD: AVG 0.328829 MAX 0.353348 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59744.3 LOAD: AVG 0.328829 MAX 0.347999 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59744.3 LDB: =============== DONE WITH MIGRATION ================ 59744.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44860500 382.351 323.375 102.254 323.375 -297.646 -403.837 102.254 -403.837 627.298 GPRESSURE: 44860500 291.801 200.135 187.777 279.509 -293.26 -432.725 105.707 -267.653 726.882 PRESSAVG: 44860500 24.5744 14.4978 -26.1764 14.4978 -28.9793 3.89072 -26.1764 3.89072 -5.69782 GPRESSAVG: 44860500 24.258 15.6808 -25.6776 14.0716 -29.2669 3.96549 -25.7758 3.68271 -6.68885 TIMING: 44860500 CPU: 59745.6, 0.00985572/step Wall: 59745.6, 0.00985572/step, 14.0704 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44860500 1895.5144 10380.9785 6912.9399 75.7752 -81426.6980 810.2785 0.0000 0.0000 24319.5270 -37031.6846 309.0557 -61351.2115 -36857.4061 310.1793 237.3344 241.8075 352170.2675 -3.3676 -3.8993 PRESSURE: 44861000 -286.998 310.084 102.35 310.084 -287.262 140.991 102.35 140.991 -363.362 GPRESSURE: 44861000 -311.792 391.976 45.6382 471.65 -199.987 192.787 64.6065 -7.65242 -418.919 PRESSAVG: 44861000 -60.6988 -3.02858 5.86806 -3.02858 55.6296 -81.3165 5.86806 -81.3165 13.8322 GPRESSAVG: 44861000 -61.2544 -3.94969 6.04141 -1.16368 53.414 -80.8538 5.27602 -79.9445 15.2268 TIMING: 44861000 CPU: 59750.5, 0.00972315/step Wall: 59750.5, 0.00972315/step, 13.8798 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44861000 1862.7839 10505.6853 6863.4275 100.8579 -81212.3411 512.3747 0.0000 0.0000 24346.9087 -37020.3030 309.4037 -61367.2117 -36841.9166 311.0372 -312.5407 -310.2326 351213.3474 2.9210 2.4621 PRESSURE: 44861500 472.834 274.256 124.266 274.256 239.402 58.562 124.266 58.562 397.566 GPRESSURE: 44861500 557.075 192.1 -17.6787 136.35 239.071 -11.6462 199.612 53.1206 402.65 PRESSAVG: 44861500 -6.03285 -21.0452 -24.2481 -21.0452 63.2463 -36.5405 -24.2481 -36.5405 10.5139 GPRESSAVG: 44861500 -6.08438 -20.3639 -25.4675 -21.9114 63.2228 -34.6406 -24.1269 -38.0017 10.8732 TIMING: 44861500 CPU: 59755.4, 0.00981396/step Wall: 59755.4, 0.00981396/step, 14.0081 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44861500 1883.3608 10508.1732 6848.5361 98.2170 -81755.2423 702.1377 0.0000 0.0000 24376.2457 -37338.5717 309.7765 -61714.8174 -37153.2564 310.0523 369.9338 399.5984 349019.4258 22.5758 22.6706 LDB: ============= START OF LOAD BALANCING ============== 59759.5 LDB: ============== END OF LOAD BALANCING =============== 59759.5 LDB: =============== DONE WITH MIGRATION ================ 59759.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59759.9 LDB: Largest compute 95 load 0.046061 is 14.0% of average load 0.329097 LDB: Average compute 0.012449 is 3.8% of average load 0.329097 LDB: TIME 59759.9 LOAD: AVG 0.329097 MAX 0.356727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59759.9 LOAD: AVG 0.329097 MAX 0.356727 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59759.9 LOAD: AVG 0.329097 MAX 0.34837 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59759.9 LDB: =============== DONE WITH MIGRATION ================ 59759.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44862000 -323.102 129.871 16.2612 129.871 -188.061 -237.568 16.2612 -237.568 346.426 GPRESSURE: 44862000 -178.958 133.69 126.008 194.682 -182.81 -200.038 -222.808 -166.414 258.044 PRESSAVG: 44862000 -20.4685 -56.3489 20.1886 -56.3489 0.975246 19.3666 20.1886 19.3666 -9.83278 GPRESSAVG: 44862000 -20.1487 -57.4946 19.651 -53.3056 0.692171 18.7432 20.1864 21.285 -9.85233 TIMING: 44862000 CPU: 59760.3, 0.00979229/step Wall: 59760.3, 0.00979229/step, 13.9758 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44862000 1917.4197 10586.9596 6900.7077 99.5191 -81377.3645 653.9904 0.0000 0.0000 24362.5540 -36856.2139 309.6025 -61218.7679 -36678.2209 310.3713 -54.9123 -34.5746 351721.6560 -9.7753 -9.7696 PRESSURE: 44862500 -489.127 56.8847 -407.527 56.8847 239.495 -0.310303 -407.527 -0.310303 158.638 GPRESSURE: 44862500 -328.934 47.6764 -533.82 10.0099 180.869 -15.6398 -349.905 109.655 120.917 PRESSAVG: 44862500 -31.9732 3.72635 -32.9295 3.72635 -17.4651 1.17282 -32.9295 1.17282 0.899113 GPRESSAVG: 44862500 -32.1393 4.946 -32.9684 2.61061 -19.0195 0.679395 -32.3448 0.433732 1.17293 TIMING: 44862500 CPU: 59765.2, 0.00973226/step Wall: 59765.2, 0.00973226/step, 13.8887 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44862500 1928.4981 10269.1857 6880.9876 85.9348 -81501.1937 791.9487 0.0000 0.0000 24619.3873 -36925.2515 312.8664 -61544.6388 -36745.0936 310.3459 -30.3314 -9.0492 351609.6055 -16.1797 -16.6620 PRESSURE: 44863000 340.976 -181.777 278.055 -181.777 235.807 62.9144 278.055 62.9144 -357.949 GPRESSURE: 44863000 332.494 -143.272 167.313 -145.159 188.965 13.9787 157.19 -0.661963 -245.359 PRESSAVG: 44863000 -37.7047 -15.4513 21.8828 -15.4513 36.9463 73.8794 21.8828 73.8794 19.1243 GPRESSAVG: 44863000 -38.5823 -17.2852 22.0543 -16.5567 36.4882 73.7258 21.7393 72.4895 18.7936 TIMING: 44863000 CPU: 59770, 0.00975095/step Wall: 59770, 0.00975094/step, 13.9141 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44863000 1917.5166 10345.3148 6851.6000 84.7980 -81175.8451 666.7950 0.0000 0.0000 24196.2294 -37113.5913 307.4888 -61309.8207 -36928.0974 309.7423 72.9446 92.0332 352222.1686 6.1220 5.5665 LDB: ============= START OF LOAD BALANCING ============== 59775.2 LDB: ============== END OF LOAD BALANCING =============== 59775.2 LDB: =============== DONE WITH MIGRATION ================ 59775.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59775.6 LDB: Largest compute 95 load 0.045397 is 13.8% of average load 0.329109 LDB: Average compute 0.012420 is 3.8% of average load 0.329109 LDB: TIME 59775.6 LOAD: AVG 0.329109 MAX 0.358682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59775.6 LOAD: AVG 0.329109 MAX 0.358682 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59775.6 LOAD: AVG 0.329109 MAX 0.348402 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59775.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59775.6 PRESSURE: 44863500 -75.9695 -105.708 -203.153 -105.708 98.9491 79.6212 -203.153 79.6212 59.6867 GPRESSURE: 44863500 3.63785 -85.829 -157.256 64.6724 144.419 153.573 -43.221 65.9061 -0.477447 PRESSAVG: 44863500 50.709 -36.0147 -16.487 -36.0147 11.0452 10.4144 -16.487 10.4144 12.6357 GPRESSAVG: 44863500 50.2418 -35.0594 -17.6343 -35.2703 11.0853 8.56629 -17.9755 12.4391 12.6922 TIMING: 44863500 CPU: 59774.9, 0.00980215/step Wall: 59774.9, 0.00980215/step, 13.9858 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44863500 1907.7076 10552.4782 6904.6015 89.5787 -81647.7233 818.6726 0.0000 0.0000 24391.0921 -36983.5926 309.9652 -61374.6847 -36803.8731 311.0874 27.5554 49.1932 350523.9127 24.7966 24.6731 PRESSURE: 44864000 124.323 40.047 -223.071 40.047 290.935 -237.283 -223.071 -237.283 -111.484 GPRESSURE: 44864000 93.5097 -32.2325 -243.945 -12.6967 386.393 -302.095 -196.091 -250.337 -122.14 PRESSAVG: 44864000 9.8348 -25.8148 -36.3055 -25.8148 -13.9459 10.2698 -36.3055 10.2698 20.4868 GPRESSAVG: 44864000 9.62743 -25.5737 -36.7354 -25.7892 -14.7889 11.3612 -34.2154 10.8017 18.6999 TIMING: 44864000 CPU: 59779.8, 0.00977244/step Wall: 59779.8, 0.00977244/step, 13.942 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44864000 1928.3199 10442.3988 6886.7281 85.3730 -81454.5184 795.0747 0.0000 0.0000 24361.3747 -36955.2492 309.5875 -61316.6240 -36773.0925 310.6410 101.2578 119.2542 350907.2418 5.4586 4.5128 PRESSURE: 44864500 -244.218 -14.2508 228.791 -14.2508 -171.575 243.052 228.791 243.052 -249.53 GPRESSURE: 44864500 -152.795 -169.199 295.731 -44.9025 -165.673 306.963 38.1123 54.3251 -266.937 PRESSAVG: 44864500 4.48743 -0.0675252 -35.5414 -0.0675252 2.84599 -53.5797 -35.5414 -53.5797 11.7545 GPRESSAVG: 44864500 5.58189 1.64098 -34.9625 -2.49296 3.0772 -53.5039 -36.4359 -53.4155 11.4989 TIMING: 44864500 CPU: 59784.7, 0.00967737/step Wall: 59784.7, 0.00967737/step, 13.805 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44864500 1890.5328 10420.9826 6891.3561 91.1664 -81379.0396 713.2771 0.0000 0.0000 24332.2714 -37039.4531 309.2177 -61371.7245 -36859.3424 310.4911 -221.7741 -195.1353 351381.5149 6.3626 6.7193 LDB: ============= START OF LOAD BALANCING ============== 59790.7 LDB: ============== END OF LOAD BALANCING =============== 59790.7 LDB: =============== DONE WITH MIGRATION ================ 59790.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59791.1 LDB: Largest compute 95 load 0.048944 is 14.8% of average load 0.330001 LDB: Average compute 0.012430 is 3.8% of average load 0.330001 LDB: TIME 59791.1 LOAD: AVG 0.330001 MAX 0.35388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59791.1 LOAD: AVG 0.330001 MAX 0.35388 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59791.1 LOAD: AVG 0.330001 MAX 0.348985 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59791.1 LDB: =============== DONE WITH MIGRATION ================ 59791.1 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 -363.613 448.629 141.67 448.629 268.788 -14.7369 141.67 -14.7369 913.167 GPRESSURE: 44865000 -455.465 495.704 133.039 387.801 371.401 27.9692 81.7179 0.81897 980.653 PRESSAVG: 44865000 -34.2285 40.9636 -0.897954 40.9636 -12.2959 -30.424 -0.897954 -30.424 12.9916 GPRESSAVG: 44865000 -36.2328 42.5997 0.956863 40.4873 -11.5174 -30.5959 0.479713 -29.9375 13.379 TIMING: 44865000 CPU: 59789.5, 0.00978195/step Wall: 59789.5, 0.00978195/step, 13.9529 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44865000 1882.9129 10383.5416 6919.7373 83.6293 -81455.5841 552.6474 0.0000 0.0000 24463.9417 -37169.1740 310.8910 -61633.1157 -36979.6369 309.2204 272.7808 298.8627 350170.6005 -11.1776 -11.4570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44865000 PRESSURE: 44865500 -296.989 223.742 287.631 223.742 -376.137 321.2 287.631 321.2 154.933 GPRESSURE: 44865500 -280.807 288.412 163.524 138.192 -265.032 277.373 189.402 178.583 48.0675 PRESSAVG: 44865500 100.05 -18.9817 34.4644 -18.9817 -67.1502 21.0349 34.4644 21.0349 10.9303 GPRESSAVG: 44865500 100.886 -20.5066 32.2419 -19.6468 -65.9071 21.2548 35.3584 22.1949 9.27586 TIMING: 44865500 CPU: 59794.4, 0.00972254/step Wall: 59794.4, 0.00972254/step, 13.8668 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44865500 1879.6006 10411.1788 6922.5163 93.4640 -81285.2964 434.2706 0.0000 0.0000 24293.2040 -37251.0621 308.7212 -61544.2661 -37073.2600 308.8881 -172.7307 -165.9238 350453.1344 14.6102 14.7515 PRESSURE: 44866000 -192.817 28.2691 -108.402 28.2691 -275.468 -19.5145 -108.402 -19.5145 25.9182 GPRESSURE: 44866000 -62.1588 -215.528 -47.8267 115.787 -336.432 136.513 29.0011 120.383 -4.44472 PRESSAVG: 44866000 5.79012 -25.4058 11.4615 -25.4058 -45.024 -22.1288 11.4615 -22.1288 16.7716 GPRESSAVG: 44866000 6.52017 -26.1903 10.8675 -24.8709 -44.1753 -21.0707 12.8758 -22.4215 18.3006 TIMING: 44866000 CPU: 59799.3, 0.00973063/step Wall: 59799.3, 0.00973063/step, 13.877 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44866000 1943.1441 10529.8203 6917.6970 90.3704 -81346.7361 510.4406 0.0000 0.0000 24401.9760 -36953.2877 310.1035 -61355.2637 -36769.3753 309.3337 -147.4556 -134.3452 349722.7185 -7.4874 -6.4515 PRESSURE: 44866500 905.763 -147.153 -74.0073 -147.153 708.18 -69.8612 -74.0073 -69.8612 657.325 GPRESSURE: 44866500 786.747 -280.804 -75.3302 -1.17561 791.059 -110.579 60.1016 42.638 720.454 PRESSAVG: 44866500 2.11958 -77.8144 -0.443397 -77.8144 4.18899 -31.4868 -0.443397 -31.4868 7.65657 GPRESSAVG: 44866500 1.18565 -77.0778 0.074693 -77.8991 3.92662 -32.0605 -1.97438 -33.332 7.33982 TIMING: 44866500 CPU: 59804.1, 0.00968244/step Wall: 59804.1, 0.00968245/step, 13.8069 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44866500 1834.9562 10418.1295 6890.5478 73.5043 -81648.3140 848.0023 0.0000 0.0000 24523.4929 -37059.6810 311.6477 -61583.1739 -36881.0711 310.2745 757.0893 766.0866 350391.3028 4.6550 4.1507 LDB: ============= START OF LOAD BALANCING ============== 59806.3 LDB: ============== END OF LOAD BALANCING =============== 59806.3 LDB: =============== DONE WITH MIGRATION ================ 59806.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59806.7 LDB: Largest compute 2515 load 0.044931 is 13.6% of average load 0.329565 LDB: Average compute 0.012435 is 3.8% of average load 0.329565 LDB: TIME 59806.7 LOAD: AVG 0.329565 MAX 0.349953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59806.7 LOAD: AVG 0.329565 MAX 0.349953 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59806.7 LOAD: AVG 0.329565 MAX 0.348655 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59806.7 LDB: =============== DONE WITH MIGRATION ================ 59806.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44867000 140.013 -131.448 -150.732 -131.448 -44.9265 -158.725 -150.732 -158.725 -435.766 GPRESSURE: 44867000 275.983 -183.494 -167.44 -93.2383 -64.8582 -177.884 -136.603 -84.6142 -484.483 PRESSAVG: 44867000 -31.8997 -4.80108 -43.4607 -4.80108 -23.2359 -65.102 -43.4607 -65.102 -16.0644 GPRESSAVG: 44867000 -31.0657 -5.22877 -42.1939 -4.62865 -22.2594 -64.6751 -43.8964 -65.2922 -13.9419 TIMING: 44867000 CPU: 59809, 0.00972423/step Wall: 59809, 0.00972423/step, 13.8651 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44867000 1861.1647 10346.7340 6880.1553 96.7882 -81222.8224 442.4587 0.0000 0.0000 24359.5841 -37235.9375 309.5648 -61595.5216 -37059.1135 309.4285 -113.5597 -91.1195 351671.5429 -23.7334 -22.4223 PRESSURE: 44867500 -288.56 248.839 -182.504 248.839 5.09891 73.8888 -182.504 73.8888 -166 GPRESSURE: 44867500 -289.288 244.344 -135.933 133.779 1.34583 64.1541 -137.679 -77.0604 -140.295 PRESSAVG: 44867500 -21.9955 -68.3242 11.6949 -68.3242 12.1516 -25.5096 11.6949 -25.5096 5.26247 GPRESSAVG: 44867500 -22.4325 -67.0492 9.89366 -69.8479 10.343 -26.1929 11.0322 -26.2861 6.61297 TIMING: 44867500 CPU: 59813.8, 0.00969365/step Wall: 59813.8, 0.00969365/step, 13.8202 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44867500 1893.5070 10489.5438 6881.9101 84.6918 -81287.3395 597.2246 0.0000 0.0000 24295.0900 -37045.3722 308.7452 -61340.4622 -36863.3728 308.9925 -149.8202 -142.7455 351526.6496 -1.5271 -1.8255 PRESSURE: 44868000 -469.498 -314.79 -132.303 -314.79 2.48062 -157.893 -132.303 -157.893 567.415 GPRESSURE: 44868000 -557.196 -360.455 21.9364 -273.233 -122.793 -142.41 -125.593 -142.785 744.651 PRESSAVG: 44868000 17.0068 10.7271 45.8283 10.7271 -31.4211 -65.2106 45.8283 -65.2106 17.2347 GPRESSAVG: 44868000 17.7902 10.4603 45.531 12.7173 -31.9116 -63.3736 46.7889 -65.0166 17.1093 TIMING: 44868000 CPU: 59818.6, 0.00964811/step Wall: 59818.6, 0.00964811/step, 13.7539 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44868000 1881.5196 10493.2509 6925.3391 101.0132 -81381.7846 734.0255 0.0000 0.0000 24243.1977 -37003.4385 308.0857 -61246.6362 -36836.6143 309.5390 33.4659 21.5540 351033.4544 0.9401 0.9960 LDB: ============= START OF LOAD BALANCING ============== 59821.8 LDB: ============== END OF LOAD BALANCING =============== 59821.8 LDB: =============== DONE WITH MIGRATION ================ 59821.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59822.2 LDB: Largest compute 2515 load 0.045246 is 13.7% of average load 0.329678 LDB: Average compute 0.012433 is 3.8% of average load 0.329678 LDB: TIME 59822.2 LOAD: AVG 0.329678 MAX 0.352572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59822.2 LOAD: AVG 0.329678 MAX 0.352572 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59822.2 LOAD: AVG 0.329678 MAX 0.349036 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59822.2 LDB: =============== DONE WITH MIGRATION ================ 59822.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44868500 256.118 -334.813 -132.368 -334.813 352.557 132.46 -132.368 132.46 -273.646 GPRESSURE: 44868500 279.962 -226.171 -89.7358 -283.159 340.304 94.3537 26.9365 153.899 -247.927 PRESSAVG: 44868500 16.163 -44.5406 4.02917 -44.5406 -35.5067 -27.0249 4.02917 -27.0249 -0.568518 GPRESSAVG: 44868500 15.7951 -45.2209 6.70916 -44.8341 -36.3062 -28.4266 2.55918 -25.8505 0.134489 TIMING: 44868500 CPU: 59823.5, 0.00965939/step Wall: 59823.5, 0.00965939/step, 13.7687 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44868500 1915.6620 10396.3424 6935.8971 90.5404 -81519.5198 846.8947 0.0000 0.0000 24672.4544 -36661.7289 313.5408 -61334.1833 -36487.1227 310.4388 111.6765 124.1130 352427.4971 -6.6374 -6.7922 PRESSURE: 44869000 27.886 -80.3778 -99.2771 -80.3778 513.854 330.115 -99.2771 330.115 637.502 GPRESSURE: 44869000 318.073 174.382 -266.574 -179.481 329.767 269.506 -186.911 54.4014 639.954 PRESSAVG: 44869000 19.1408 25.3832 -8.54874 25.3832 -38.5085 -48.6809 -8.54874 -48.6809 20.3988 GPRESSAVG: 44869000 17.5433 25.3939 -8.20136 23.8733 -39.1513 -50.0188 -9.32504 -46.1489 18.642 TIMING: 44869000 CPU: 59828.3, 0.00973324/step Wall: 59828.3, 0.00973325/step, 13.8726 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44869000 1840.6177 10483.5511 6889.4051 103.8357 -81446.8692 890.4169 0.0000 0.0000 24554.1755 -36684.8673 312.0377 -61239.0428 -36497.3716 311.0051 393.0806 429.2647 351204.1231 0.3437 -0.9887 PRESSURE: 44869500 -609.646 284.208 127.539 284.208 -34.0324 158.387 127.539 158.387 576.013 GPRESSURE: 44869500 -426.585 313.829 182.849 285.788 -102.053 224.983 275.693 35.0761 530.219 PRESSAVG: 44869500 15.5054 9.7729 -21.2078 9.7729 2.58332 -46.3983 -21.2078 -46.3983 -14.9374 GPRESSAVG: 44869500 14.1597 6.4458 -20.5024 11.342 4.6347 -44.7365 -21.5459 -45.6441 -14.5847 TIMING: 44869500 CPU: 59833.2, 0.00980682/step Wall: 59833.2, 0.00980682/step, 13.9761 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44869500 1937.6036 10471.2452 6945.9292 91.5470 -81409.0747 693.1903 0.0000 0.0000 24552.2699 -36717.2895 312.0134 -61269.5595 -36541.1876 310.2628 -22.5551 0.5267 351952.0336 1.0504 1.4033 LDB: ============= START OF LOAD BALANCING ============== 59837.4 LDB: ============== END OF LOAD BALANCING =============== 59837.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59837.4 LDB: ============= START OF LOAD BALANCING ============== 59837.8 LDB: Largest compute 2503 load 0.045238 is 13.8% of average load 0.328769 LDB: Average compute 0.012418 is 3.8% of average load 0.328769 LDB: TIME 59837.8 LOAD: AVG 0.328769 MAX 0.354274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59837.8 LOAD: AVG 0.328769 MAX 0.354274 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59837.8 LOAD: AVG 0.328769 MAX 0.348191 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59837.8 LDB: =============== DONE WITH MIGRATION ================ 59837.8 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 -262.866 -107.114 -239.451 -107.114 -239.716 2.13835 -239.451 2.13835 -211.031 GPRESSURE: 44870000 -207.405 -310.213 -268.052 -90.2201 -273.875 0.027937 -237.571 -51.3429 -138.931 PRESSAVG: 44870000 -93.6524 3.36131 -0.824342 3.36131 60.9791 -13.4897 -0.824342 -13.4897 0.902761 GPRESSAVG: 44870000 -93.8338 3.80768 -1.96804 1.97543 60.4675 -11.5 0.444508 -13.9547 0.280123 TIMING: 44870000 CPU: 59838.2, 0.00990433/step Wall: 59838.2, 0.00990433/step, 14.1137 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44870000 1947.1766 10297.2811 6908.6009 90.1397 -81772.4069 1001.0002 0.0000 0.0000 24443.1831 -37085.0253 310.6272 -61528.2084 -36905.1701 309.8081 -237.8712 -206.7370 351409.5758 -10.5902 -11.0287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44870000 PRESSURE: 44870500 -80.0267 -44.9544 -288.191 -44.9544 146.905 -510.16 -288.191 -510.16 -14.4624 GPRESSURE: 44870500 12.6354 42.9444 -183.03 -77.0963 51.7315 -611.003 -289.329 -419.861 27.9676 PRESSAVG: 44870500 -36.565 40.0789 -13.1976 40.0789 -3.71739 -105.619 -13.1976 -105.619 -25.8634 GPRESSAVG: 44870500 -35.051 41.9914 -12.0908 41.8249 -5.28581 -105.484 -14.5996 -103.526 -24.8929 TIMING: 44870500 CPU: 59843.1, 0.00973225/step Wall: 59843.1, 0.00973226/step, 13.8671 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44870500 1904.5226 10491.9344 6914.4809 92.0913 -81294.1634 651.1432 0.0000 0.0000 24181.2778 -37058.7132 307.2988 -61239.9910 -36880.2559 309.8356 17.4718 30.7782 351337.3479 -22.0486 -21.7432 PRESSURE: 44871000 -272.551 107.887 -0.694813 107.887 -844.755 -312.446 -0.694813 -312.446 -574.447 GPRESSURE: 44871000 -324.594 59.8975 -70.9337 114.576 -769.098 -228.431 -267.246 -301.06 -507.937 PRESSAVG: 44871000 -31.7724 2.79249 2.18309 2.79249 33.4155 -94.0645 2.18309 -94.0645 31.7454 GPRESSAVG: 44871000 -33.4065 1.73067 0.829746 1.23064 34.4591 -94.4472 3.57921 -93.0939 31.61 TIMING: 44871000 CPU: 59847.9, 0.00976159/step Wall: 59847.9, 0.00976159/step, 13.9076 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44871000 1935.1897 10487.5298 6837.6451 85.6554 -80909.8589 180.2579 0.0000 0.0000 24297.7687 -37085.8123 308.7792 -61383.5810 -36917.9396 310.7929 -563.9175 -533.8766 350177.0589 11.1295 10.8875 LDB: ============= START OF LOAD BALANCING ============== 59853.1 LDB: ============== END OF LOAD BALANCING =============== 59853.1 LDB: =============== DONE WITH MIGRATION ================ 59853.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59853.5 LDB: Largest compute 95 load 0.045867 is 13.8% of average load 0.331194 LDB: Average compute 0.012434 is 3.8% of average load 0.331194 LDB: TIME 59853.5 LOAD: AVG 0.331194 MAX 0.35794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59853.5 LOAD: AVG 0.331194 MAX 0.35794 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59853.5 LOAD: AVG 0.331194 MAX 0.350867 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59853.5 LDB: =============== DONE WITH MIGRATION ================ 59853.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44871500 60.0513 -276.294 -167.415 -276.294 -117.01 152.414 -167.415 152.414 -245.875 GPRESSURE: 44871500 84.5898 -275.144 -152.023 -42.1166 -78.2566 129.419 -196.923 45.2656 -239.359 PRESSAVG: 44871500 55.1378 -19.9687 -37.4484 -19.9687 -26.848 -81.2026 -37.4484 -81.2026 20.482 GPRESSAVG: 44871500 55.7306 -18.8083 -37.5765 -19.3724 -25.7529 -81.6148 -37.5203 -80.9674 20.3951 TIMING: 44871500 CPU: 59852.9, 0.00983463/step Wall: 59852.9, 0.00983463/step, 14.0103 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44871500 1937.2761 10416.9947 6924.3226 90.1506 -81465.9567 783.9191 0.0000 0.0000 24619.9673 -36693.3264 312.8737 -61313.2937 -36508.3997 311.0767 -100.9447 -77.6752 350854.7241 16.2573 16.7909 PRESSURE: 44872000 139.077 167.089 32.6427 167.089 182.553 96.1194 32.6427 96.1194 -186.187 GPRESSURE: 44872000 -34.1895 132.549 -23.5965 135.286 204.808 16.2939 160.955 30.9498 -12.5548 PRESSAVG: 44872000 -10.1842 -32.3631 -26.7322 -32.3631 16.3429 -26.0169 -26.7322 -26.0169 -0.0554687 GPRESSAVG: 44872000 -10.2644 -33.6183 -25.1027 -31.5327 13.8546 -24.6298 -27.8609 -25.1784 -0.275906 TIMING: 44872000 CPU: 59857.7, 0.00969951/step Wall: 59857.7, 0.00969951/step, 13.8164 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44872000 1939.7539 10401.7473 6897.3484 81.0931 -81362.0179 619.0241 0.0000 0.0000 24489.8195 -36933.2316 311.2198 -61423.0511 -36746.2913 310.5801 45.1476 52.6878 351102.3121 2.0344 1.1047 PRESSURE: 44872500 -61.2057 592.25 162.981 592.25 -162.919 -435.033 162.981 -435.033 81.0823 GPRESSURE: 44872500 84.6525 757.492 166.306 501.96 -198.278 -534.151 243.455 -382.533 -19.7266 PRESSAVG: 44872500 12.2213 -18.1393 -17.6212 -18.1393 1.06942 -28.9064 -17.6212 -28.9064 25.4344 GPRESSAVG: 44872500 11.6131 -19.7277 -17.6069 -17.3018 2.27394 -27.8359 -19.8833 -27.3748 23.5389 TIMING: 44872500 CPU: 59862.6, 0.00976762/step Wall: 59862.6, 0.00976762/step, 13.9121 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44872500 1957.4067 10431.6158 6920.7172 104.3789 -81355.7444 686.2571 0.0000 0.0000 24216.1631 -37039.2056 307.7422 -61255.3687 -36867.4350 310.2463 -47.6808 -44.4506 349882.3091 12.9084 12.4753 LDB: ============= START OF LOAD BALANCING ============== 59868.7 LDB: ============== END OF LOAD BALANCING =============== 59868.7 LDB: =============== DONE WITH MIGRATION ================ 59868.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59869.1 LDB: Largest compute 95 load 0.044511 is 13.5% of average load 0.330014 LDB: Average compute 0.012426 is 3.8% of average load 0.330014 LDB: TIME 59869.1 LOAD: AVG 0.330014 MAX 0.364173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59869.1 LOAD: AVG 0.330014 MAX 0.364173 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59869.1 LOAD: AVG 0.330014 MAX 0.348885 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59869.1 LDB: =============== DONE WITH MIGRATION ================ 59869.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44873000 -223.503 151.667 -38.197 151.667 -132.488 -62.573 -38.197 -62.573 -42.7587 GPRESSURE: 44873000 -235.16 202.905 -180.365 79.5761 -15.1559 49.9142 60.8471 -158.022 -135.559 PRESSAVG: 44873000 19.788 -29.5852 -10.8108 -29.5852 -45.5643 -19.4268 -10.8108 -19.4268 -6.34242 GPRESSAVG: 44873000 19.046 -29.653 -10.2458 -28.8528 -48.7901 -20.9932 -6.90514 -21.0748 -8.15606 TIMING: 44873000 CPU: 59867.5, 0.00982787/step Wall: 59867.5, 0.00982787/step, 13.9965 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44873000 1842.4401 10393.9763 6878.1627 88.1249 -81398.1088 642.4456 0.0000 0.0000 24484.5110 -37068.4482 311.1524 -61552.9592 -36887.5490 309.6097 -132.9164 -128.6250 351502.5930 -10.7062 -12.6334 PRESSURE: 44873500 321.84 -105.875 -174.904 -105.875 -145.115 -171.977 -174.904 -171.977 69.3932 GPRESSURE: 44873500 191.672 -106.298 -65.6856 -167.952 88.9146 -242.159 -137.832 -33.8969 59.9425 PRESSAVG: 44873500 57.2757 -16.7982 -33.5068 -16.7982 -24.4166 -54.8326 -33.5068 -54.8326 50.9966 GPRESSAVG: 44873500 56.0378 -14.477 -33.911 -18.1171 -24.9078 -55.7204 -33.497 -52.87 51.6863 TIMING: 44873500 CPU: 59872.4, 0.00974495/step Wall: 59872.4, 0.00974496/step, 13.8771 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44873500 1855.2867 10366.2920 6930.5852 92.7654 -81732.9140 746.0800 0.0000 0.0000 24327.8295 -37414.0752 309.1612 -61741.9047 -37229.3591 309.5079 82.0395 113.5095 350279.1075 27.9519 27.6054 PRESSURE: 44874000 528.254 10.1094 87.5775 10.1094 -102.445 82.9207 87.5775 82.9207 247.955 GPRESSURE: 44874000 481.045 -60.2652 32.4636 90.1867 2.60112 -120.799 128.018 244.647 268.876 PRESSAVG: 44874000 6.38511 24.2703 -19.1323 24.2703 -43.5378 -24.7513 -19.1323 -24.7513 31.455 GPRESSAVG: 44874000 7.80409 23.0701 -18.6755 23.1983 -44.1798 -24.9933 -18.3479 -25.2048 31.6286 TIMING: 44874000 CPU: 59877.2, 0.00971201/step Wall: 59877.2, 0.00971201/step, 13.8288 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44874000 1919.4986 10435.7394 6860.2851 91.5148 -81507.8360 815.5137 0.0000 0.0000 24338.2136 -37047.0707 309.2932 -61385.2843 -36874.7665 308.7987 224.5882 250.8406 350078.9132 -1.8992 -1.5824 PRESSURE: 44874500 -765.997 -77.6272 -481.706 -77.6272 -400.771 129.632 -481.706 129.632 -1050.19 GPRESSURE: 44874500 -811.24 -15.531 -382.237 6.3613 -353.333 245.868 -155.844 100.414 -982.622 PRESSAVG: 44874500 25.5505 -87.5988 -23.993 -87.5988 30.5839 -64.0525 -23.993 -64.0525 14.3285 GPRESSAVG: 44874500 24.4002 -87.2909 -23.8537 -85.5319 29.5943 -63.6406 -23.7941 -63.7812 15.8191 TIMING: 44874500 CPU: 59882.1, 0.00981754/step Wall: 59882.1, 0.00981754/step, 13.9777 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44874500 1914.6334 10462.7688 6887.9977 90.7628 -81700.4520 614.7664 0.0000 0.0000 24336.8636 -37392.6592 309.2760 -61729.5229 -37210.7177 309.5082 -738.9864 -715.7316 349197.2971 23.4876 23.2712 LDB: ============= START OF LOAD BALANCING ============== 59884.3 LDB: ============== END OF LOAD BALANCING =============== 59884.3 LDB: =============== DONE WITH MIGRATION ================ 59884.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59884.7 LDB: Largest compute 95 load 0.047368 is 14.3% of average load 0.330963 LDB: Average compute 0.012511 is 3.8% of average load 0.330963 LDB: TIME 59884.7 LOAD: AVG 0.330963 MAX 0.358356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59884.7 LOAD: AVG 0.330963 MAX 0.358356 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59884.7 LOAD: AVG 0.330963 MAX 0.350422 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59884.7 LDB: =============== DONE WITH MIGRATION ================ 59884.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44875000 WRITING COORDINATES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44875000 -348.597 -268.82 18.8567 -268.82 -68.564 -270.072 18.8567 -270.072 -411.326 GPRESSURE: 44875000 -258.67 -159.749 64.3535 -232.067 -103.357 -73.3325 -120.127 -199.743 -352.168 PRESSAVG: 44875000 -35.3203 -66.9365 -28.092 -66.9365 22.106 -51.6594 -28.092 -51.6594 1.05695 GPRESSAVG: 44875000 -34.3099 -66.5248 -26.8138 -67.7798 20.9707 -53.8564 -29.2794 -52.0554 -0.292597 TIMING: 44875000 CPU: 59887.1, 0.00987821/step Wall: 59887.1, 0.00987821/step, 14.0627 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44875000 1846.4833 10349.3697 6894.2185 86.1713 -81517.4341 584.2253 0.0000 0.0000 24398.3004 -37358.6656 310.0568 -61756.9660 -37176.8518 309.1407 -276.1623 -238.0650 351063.5941 -4.0525 -4.5440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44875000 PRESSURE: 44875500 35.5069 216.911 -174.449 216.911 -269.455 -276.957 -174.449 -276.957 249.595 GPRESSURE: 44875500 120.57 170.816 -126.563 534.153 -263.68 -346.74 -169.044 -361.26 206.85 PRESSAVG: 44875500 -17.0845 21.1187 -48.7934 21.1187 36.2027 -16.8768 -48.7934 -16.8768 27.348 GPRESSAVG: 44875500 -18.1525 22.3093 -48.4035 21.437 37.1747 -15.7252 -48.7016 -14.9107 26.8442 TIMING: 44875500 CPU: 59891.9, 0.00971286/step Wall: 59891.9, 0.00971286/step, 13.826 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44875500 1906.2008 10389.9565 6932.3755 97.3792 -81788.7592 779.6124 0.0000 0.0000 24355.7428 -37327.4921 309.5159 -61683.2349 -37147.0990 309.1657 5.2155 21.2466 350295.6267 15.4887 15.2888 PRESSURE: 44876000 267.244 252.355 103.237 252.355 -312.916 -60.038 103.237 -60.038 -517.037 GPRESSURE: 44876000 296.953 245.587 40.2318 169.917 -248.643 -102.204 69.9292 -62.6631 -515.663 PRESSAVG: 44876000 30.1666 -7.54505 -43.5698 -7.54505 38.6469 -59.7179 -43.5698 -59.7179 4.23204 GPRESSAVG: 44876000 29.0684 -8.5218 -45.386 -7.89523 38.8836 -59.5569 -42.2491 -59.7382 5.41216 TIMING: 44876000 CPU: 59896.8, 0.00971476/step Wall: 59896.8, 0.00971476/step, 13.8273 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44876000 1936.0830 10327.7163 6922.0740 70.7586 -81242.0215 468.6011 0.0000 0.0000 24379.0153 -37137.7732 309.8117 -61516.7885 -36955.3486 308.7621 -187.5699 -155.7842 349353.7735 24.3485 24.4547 LDB: ============= START OF LOAD BALANCING ============== 59900 LDB: ============== END OF LOAD BALANCING =============== 59900 LDB: =============== DONE WITH MIGRATION ================ 59900 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59900.4 LDB: Largest compute 95 load 0.050648 is 15.4% of average load 0.329460 LDB: Average compute 0.012427 is 3.8% of average load 0.329460 LDB: TIME 59900.4 LOAD: AVG 0.32946 MAX 0.362492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59900.4 LOAD: AVG 0.32946 MAX 0.362492 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59900.4 LOAD: AVG 0.32946 MAX 0.349055 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59900.4 LDB: =============== DONE WITH MIGRATION ================ 59900.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44876500 -189.36 -90.6956 160.03 -90.6956 -150.147 27.7834 160.03 27.7834 -112.018 GPRESSURE: 44876500 -184.021 -192.726 121.141 49.9982 -156.957 70.9278 -44.1677 175.971 -41.4324 PRESSAVG: 44876500 33.6962 -9.24516 -32.1446 -9.24516 -22.5041 10.9714 -32.1446 10.9714 20.6479 GPRESSAVG: 44876500 32.9012 -14.477 -30.7123 -9.73001 -22.1236 11.0258 -30.4875 9.38911 20.7372 TIMING: 44876500 CPU: 59901.7, 0.00984405/step Wall: 59901.7, 0.00984405/step, 14.01 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44876500 1923.1696 10429.7025 6975.4844 78.5419 -81321.7730 512.5967 0.0000 0.0000 24306.4497 -37095.8283 308.8895 -61402.2780 -36923.3770 309.4487 -150.5084 -127.4703 350029.6465 10.6133 10.5049 PRESSURE: 44877000 768.026 -365.333 -6.95882 -365.333 184.703 214.041 -6.95882 214.041 -30.5675 GPRESSURE: 44877000 704.661 -330.394 125.257 -298.774 222.319 186.459 110.858 130.242 31.6784 PRESSAVG: 44877000 0.175988 2.44829 49.1088 2.44829 -16.132 53.0889 49.1088 53.0889 -30.3267 GPRESSAVG: 44877000 1.21693 4.12476 48.1628 5.23903 -16.04 52.7652 49.5007 51.605 -29.6187 TIMING: 44877000 CPU: 59906.6, 0.00976508/step Wall: 59906.6, 0.00976508/step, 13.8963 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44877000 1854.0513 10367.6503 6973.2811 93.1060 -81418.6258 681.7227 0.0000 0.0000 24269.4145 -37179.3999 308.4189 -61448.8143 -37007.3363 309.2015 307.3871 319.5527 349531.7583 -15.4275 -14.8139 PRESSURE: 44877500 160.02 15.3812 502.55 15.3812 -359.287 99.7258 502.55 99.7258 168.931 GPRESSURE: 44877500 22.4865 142.332 397.142 -79.2943 -236.437 167.472 452.281 127.065 209.21 PRESSAVG: 44877500 32.5305 -32.4069 90.3169 -32.4069 -5.28162 51.0734 90.3169 51.0734 -3.43287 GPRESSAVG: 44877500 32.4355 -32.7604 91.1703 -32.4811 -4.82681 50.132 91.3823 51.5035 -3.3365 TIMING: 44877500 CPU: 59911.5, 0.00983272/step Wall: 59911.5, 0.00983271/step, 13.9911 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44877500 1887.1391 10379.2103 6991.9120 82.3737 -81437.9824 690.7140 0.0000 0.0000 24412.7877 -36993.8456 310.2409 -61406.6333 -36815.3489 310.2799 -10.1118 -1.5802 351011.0235 7.9387 8.0907 LDB: ============= START OF LOAD BALANCING ============== 59915.7 LDB: ============== END OF LOAD BALANCING =============== 59915.7 LDB: =============== DONE WITH MIGRATION ================ 59915.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59916 LDB: Largest compute 2515 load 0.046746 is 14.2% of average load 0.329085 LDB: Average compute 0.012456 is 3.8% of average load 0.329085 LDB: TIME 59916 LOAD: AVG 0.329085 MAX 0.362465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59916 LOAD: AVG 0.329085 MAX 0.362465 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59916 LOAD: AVG 0.329085 MAX 0.348561 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59916.1 LDB: =============== DONE WITH MIGRATION ================ 59916.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44878000 -234.106 -290.277 92.932 -290.277 -452.482 156.727 92.932 156.727 175.526 GPRESSURE: 44878000 -191.849 -254.03 67.4286 -7.12356 -343.207 115.878 139.198 190.043 42.7456 PRESSAVG: 44878000 39.8525 -21.4088 4.15408 -21.4088 -77.7936 115.224 4.15408 115.224 -16.2625 GPRESSAVG: 44878000 39.3204 -22.2444 2.86126 -20.0253 -79.0731 115.166 3.26767 114.843 -16.8351 TIMING: 44878000 CPU: 59916.4, 0.00972537/step Wall: 59916.4, 0.00972537/step, 13.837 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44878000 1866.9222 10445.6730 6962.6718 82.5264 -81433.7179 568.1153 0.0000 0.0000 24339.5310 -37168.2783 309.3099 -61507.8093 -36984.8811 308.8733 -170.3539 -164.1036 351251.8126 -18.0679 -18.8626 PRESSURE: 44878500 -189.091 106.175 -13.3215 106.175 337.233 -195.6 -13.3215 -195.6 -349.743 GPRESSURE: 44878500 63.417 122.714 51.2519 238.966 197.633 -218.306 -84.0857 -49.6092 -336.228 PRESSAVG: 44878500 15.5735 -17.1704 5.91964 -17.1704 -17.0976 84.7357 5.91964 84.7357 -31.6654 GPRESSAVG: 44878500 16.0533 -17.9062 7.42232 -17.2352 -16.2291 85.2005 5.74716 84.3284 -31.4912 TIMING: 44878500 CPU: 59921.2, 0.00969818/step Wall: 59921.2, 0.00969818/step, 13.797 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44878500 1911.8235 10332.6843 6905.7423 78.7799 -81638.2858 899.1418 0.0000 0.0000 24272.1509 -37237.9630 308.4537 -61510.1140 -37065.0960 309.0832 -67.2001 -25.0592 351080.7824 -11.0632 -10.5557 PRESSURE: 44879000 -254.547 -2.47537 -41.926 -2.47537 370.108 112.328 -41.926 112.328 -316.26 GPRESSURE: 44879000 -170.672 40.7344 -75.9254 163.051 387.564 126.629 150.867 159.667 -418.769 PRESSAVG: 44879000 69.5812 8.43825 46.4963 8.43825 23.1143 4.34382 46.4963 4.34382 0.472863 GPRESSAVG: 44879000 70.3028 9.14695 48.1256 5.88731 24.3771 4.72553 47.7109 4.33084 -0.0980432 TIMING: 44879000 CPU: 59926.1, 0.00971004/step Wall: 59926.1, 0.00971004/step, 13.8125 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44879000 1894.2385 10596.4088 6919.9513 93.8561 -81458.1180 684.1796 0.0000 0.0000 24426.3542 -36843.1295 310.4133 -61269.4837 -36679.8922 309.6833 -66.8998 -67.2921 352002.3076 31.0561 31.5273 LDB: ============= START OF LOAD BALANCING ============== 59931.2 LDB: ============== END OF LOAD BALANCING =============== 59931.2 LDB: =============== DONE WITH MIGRATION ================ 59931.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59931.6 LDB: Largest compute 95 load 0.044396 is 13.5% of average load 0.329869 LDB: Average compute 0.012445 is 3.8% of average load 0.329869 LDB: TIME 59931.6 LOAD: AVG 0.329869 MAX 0.356751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59931.6 LOAD: AVG 0.329869 MAX 0.356751 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59931.6 LOAD: AVG 0.329869 MAX 0.349215 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59931.6 LDB: =============== DONE WITH MIGRATION ================ 59931.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44879500 -166.257 -338.066 280.106 -338.066 249.202 10.7722 280.106 10.7722 545.379 GPRESSURE: 44879500 62.9707 -234.06 266.844 -361.723 169.148 -115.021 192.71 -146.009 487.212 PRESSAVG: 44879500 34.938 -0.777732 17.1628 -0.777732 26.7284 -28.4177 17.1628 -28.4177 37.0869 GPRESSAVG: 44879500 34.7231 -0.822997 17.8683 -2.74528 27.1339 -28.6655 16.4685 -26.0721 35.5652 TIMING: 44879500 CPU: 59930.9, 0.00971078/step Wall: 59930.9, 0.00971078/step, 13.8122 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44879500 1894.2641 10469.0209 6909.7314 90.9664 -81245.3259 618.1238 0.0000 0.0000 24629.8279 -36633.3914 312.9991 -61263.2193 -36460.4865 311.3791 209.4415 239.7768 350063.1318 32.9178 32.4740 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 284.07 -70.4841 240.616 -70.4841 84.2565 -567.422 240.616 -567.422 -514.261 GPRESSURE: 44880000 221.712 -44.1763 249.958 -337.26 70.46 -554.467 263.825 -346.413 -397.19 PRESSAVG: 44880000 -10.967 23.1658 38.5176 23.1658 10.2794 -66.9056 38.5176 -66.9056 11.0186 GPRESSAVG: 44880000 -8.90105 21.7548 37.7936 24.7696 9.59839 -68.4287 39.6783 -67.2155 10.4441 TIMING: 44880000 CPU: 59935.8, 0.00967771/step Wall: 59935.8, 0.00967771/step, 13.7639 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44880000 1906.1280 10403.3496 6886.1667 94.6613 -81272.5724 645.3908 0.0000 0.0000 24614.2455 -36722.6303 312.8010 -61336.8759 -36533.2024 310.9792 -48.6450 -35.0061 351831.4684 3.4437 3.7138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44880000 PRESSURE: 44880500 317.928 241.802 36.2646 241.802 642.267 -134.22 36.2646 -134.22 -441.015 GPRESSURE: 44880500 278.82 89.0517 112.296 249.291 552.128 -233.961 -7.17171 120.722 -252.847 PRESSAVG: 44880500 3.44627 -8.96157 29.2847 -8.96157 15.7488 -14.1118 29.2847 -14.1118 -7.98337 GPRESSAVG: 44880500 4.2218 -8.72803 29.6297 -8.07603 15.4865 -15.8308 28.5369 -14.3916 -6.51758 TIMING: 44880500 CPU: 59940.6, 0.009711/step Wall: 59940.6, 0.009711/step, 13.8099 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44880500 1891.0555 10558.5493 6943.6504 92.5258 -81236.9982 558.9384 0.0000 0.0000 24496.7426 -36695.5361 311.3078 -61192.2787 -36520.4174 311.0052 173.0599 192.7001 349649.0953 3.7372 4.3969 LDB: ============= START OF LOAD BALANCING ============== 59946.7 LDB: ============== END OF LOAD BALANCING =============== 59946.7 LDB: =============== DONE WITH MIGRATION ================ 59946.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59947.1 LDB: Largest compute 2503 load 0.045334 is 13.8% of average load 0.329675 LDB: Average compute 0.012457 is 3.8% of average load 0.329675 LDB: TIME 59947.1 LOAD: AVG 0.329675 MAX 0.352224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59947.1 LOAD: AVG 0.329675 MAX 0.352224 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59947.1 LOAD: AVG 0.329675 MAX 0.348819 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59947.1 LDB: =============== DONE WITH MIGRATION ================ 59947.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44881000 492.994 8.54334 277.457 8.54334 -77.9807 -163.142 277.457 -163.142 490.869 GPRESSURE: 44881000 451.814 -0.935321 130.707 -43.5961 -75.2778 -226.497 244.227 -133.378 531.639 PRESSAVG: 44881000 -17.387 -5.22447 39.3625 -5.22447 -45.4765 -32.165 39.3625 -32.165 6.51231 GPRESSAVG: 44881000 -18.5113 -4.06663 38.7853 -5.45236 -43.3259 -32.2904 40.0593 -32.5374 6.25534 TIMING: 44881000 CPU: 59945.5, 0.00970611/step Wall: 59945.5, 0.00970611/step, 13.8015 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44881000 1892.2138 10499.5167 6892.5602 90.6923 -81220.8110 416.9572 0.0000 0.0000 24339.3803 -37089.4904 309.3080 -61428.8707 -36916.8961 310.5473 301.9609 302.7250 350016.8701 -18.7837 -18.5273 PRESSURE: 44881500 -211.603 -307.338 251.116 -307.338 -377.88 -77.0277 251.116 -77.0277 -378.53 GPRESSURE: 44881500 -228.181 -304.879 181.699 -285.797 -344.914 -118.408 196.51 68.3289 -294.155 PRESSAVG: 44881500 36.0545 -25.9901 -47.8412 -25.9901 -57.2586 27.1426 -47.8412 27.1426 -14.1521 GPRESSAVG: 44881500 34.4444 -28.0902 -48.2754 -24.9346 -57.141 26.2372 -46.718 26.375 -13.1201 TIMING: 44881500 CPU: 59950.3, 0.00971052/step Wall: 59950.3, 0.00971052/step, 13.8065 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44881500 1905.9747 10354.9657 6891.2966 71.4917 -81205.2620 508.9234 0.0000 0.0000 24634.1207 -36838.4892 313.0536 -61472.6099 -36659.7208 310.4781 -322.6711 -289.0837 351972.8649 -11.7854 -11.9389 PRESSURE: 44882000 -206.008 -190.791 100.333 -190.791 -264.56 -202.212 100.333 -202.212 -316.031 GPRESSURE: 44882000 -226.016 -58.5953 179.087 -76.1683 -409.427 -299.687 120.364 0.985156 -93.8747 PRESSAVG: 44882000 3.74985 -31.787 52.3229 -31.787 39.3504 31.06 52.3229 31.06 7.93713 GPRESSAVG: 44882000 4.45511 -32.505 52.4112 -30.962 40.0441 31.2636 51.6795 29.8453 7.59667 TIMING: 44882000 CPU: 59955.2, 0.00974787/step Wall: 59955.2, 0.00974788/step, 13.8582 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44882000 1974.0464 10405.2013 6916.9295 93.9244 -81348.1423 673.8948 0.0000 0.0000 24567.1772 -36716.9686 312.2029 -61284.1458 -36542.1808 311.4982 -262.1998 -243.1059 350814.7541 17.0125 17.3653 PRESSURE: 44882500 229.291 460.629 -66.6243 460.629 -81.2817 -139.649 -66.6243 -139.649 95.1613 GPRESSURE: 44882500 361.96 227.491 -122.623 395.023 -80.6286 -210.238 5.97148 -66.6892 87.0257 PRESSAVG: 44882500 4.69368 -20.4169 -8.65605 -20.4169 -9.44557 6.18253 -8.65605 6.18253 -31.2895 GPRESSAVG: 44882500 3.80568 -19.0735 -7.19792 -22.1462 -9.3884 7.24755 -9.88849 6.1814 -32.0312 TIMING: 44882500 CPU: 59960.1, 0.00976354/step Wall: 59960.1, 0.00976354/step, 13.8791 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44882500 1862.2744 10353.0276 6927.6273 88.4414 -81577.3683 885.9864 0.0000 0.0000 24545.4315 -36914.5797 311.9265 -61460.0111 -36731.1477 311.1121 81.0569 122.7856 352297.5916 -12.0138 -12.5380 LDB: ============= START OF LOAD BALANCING ============== 59962.3 LDB: ============== END OF LOAD BALANCING =============== 59962.3 LDB: =============== DONE WITH MIGRATION ================ 59962.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59962.7 LDB: Largest compute 95 load 0.045631 is 13.9% of average load 0.328115 LDB: Average compute 0.012386 is 3.8% of average load 0.328115 LDB: TIME 59962.7 LOAD: AVG 0.328115 MAX 0.351529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59962.7 LOAD: AVG 0.328115 MAX 0.351529 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59962.7 LOAD: AVG 0.328115 MAX 0.34691 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59962.7 LDB: =============== DONE WITH MIGRATION ================ 59962.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44883000 -158.983 66.4856 48.6529 66.4856 35.7104 142.831 48.6529 142.831 568.339 GPRESSURE: 44883000 -180.837 86.0732 -38.78 -8.48431 130.925 143.941 7.10275 167.893 551.008 PRESSAVG: 44883000 3.50038 -36.0704 -22.7954 -36.0704 20.4627 28.52 -22.7954 28.52 17.2843 GPRESSAVG: 44883000 2.85934 -35.5525 -22.0057 -38.156 21.5926 29.1719 -24.8919 27.3511 16.3559 TIMING: 44883000 CPU: 59965, 0.0097531/step Wall: 59965, 0.0097531/step, 13.863 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44883000 1832.7364 10479.6967 6851.9261 101.3903 -81121.3230 451.2963 0.0000 0.0000 24348.5750 -37055.7022 309.4249 -61404.2772 -36872.4593 310.6111 148.3555 167.0320 350245.0327 13.7491 13.6026 PRESSURE: 44883500 45.7893 113.719 -82.3629 113.719 -209.25 -155.62 -82.3629 -155.62 -47.8796 GPRESSURE: 44883500 80.8701 -176.059 -155.513 -15.1678 -236.549 -124.683 24.6936 -71.8723 4.62747 PRESSAVG: 44883500 -14.4551 -20.3471 -28.7626 -20.3471 11.5057 11.5274 -28.7626 11.5274 7.04932 GPRESSAVG: 44883500 -16.2706 -17.7659 -29.5479 -18.0111 12.6823 12.1443 -27.3451 10.9787 6.9813 TIMING: 44883500 CPU: 59969.8, 0.00969347/step Wall: 59969.8, 0.00969347/step, 13.7768 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44883500 1889.3879 10419.5931 6989.0307 85.7209 -81203.6536 463.7217 0.0000 0.0000 24438.9451 -36917.2541 310.5733 -61356.1992 -36742.8570 310.1481 -70.4467 -50.3504 350979.0472 1.3666 1.1310 PRESSURE: 44884000 312.85 191.093 221.817 191.093 -169.985 130.345 221.817 130.345 -3.75483 GPRESSURE: 44884000 336.922 -3.30397 279.052 218.236 -42.7948 107.497 163.487 90.865 -33.5563 PRESSAVG: 44884000 23.8004 -30.2532 -13.8927 -30.2532 4.00879 -12.072 -13.8927 -12.072 0.839037 GPRESSAVG: 44884000 25.0663 -32.3691 -12.8614 -32.3817 3.38256 -12.156 -12.806 -12.2976 1.98438 TIMING: 44884000 CPU: 59974.6, 0.00963286/step Wall: 59974.6, 0.00963286/step, 13.6894 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44884000 1903.1983 10395.7555 6934.1180 90.1252 -81196.8600 608.4180 0.0000 0.0000 24254.1152 -37011.1299 308.2245 -61265.2451 -36830.5929 310.4319 46.3699 86.8568 351396.8894 9.5494 10.1444 LDB: ============= START OF LOAD BALANCING ============== 59977.8 LDB: ============== END OF LOAD BALANCING =============== 59977.8 LDB: =============== DONE WITH MIGRATION ================ 59977.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59978.2 LDB: Largest compute 100 load 0.044609 is 13.5% of average load 0.330553 LDB: Average compute 0.012398 is 3.8% of average load 0.330553 LDB: TIME 59978.2 LOAD: AVG 0.330553 MAX 0.358987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59978.2 LOAD: AVG 0.330553 MAX 0.358987 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59978.2 LOAD: AVG 0.330553 MAX 0.349844 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59978.2 LDB: =============== DONE WITH MIGRATION ================ 59978.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44884500 233.68 -208.207 48.1405 -208.207 373.765 393.63 48.1405 393.63 331.529 GPRESSURE: 44884500 260.647 -200.404 90.7048 -138.544 312.889 368.914 54.2576 316.992 410.617 PRESSAVG: 44884500 -19.9016 0.113514 -23.1922 0.113514 61.5872 15.7676 -23.1922 15.7676 -2.74702 GPRESSAVG: 44884500 -19.8346 -0.794354 -23.5443 1.15759 61.7986 15.2838 -24.0575 16.2088 -1.3674 TIMING: 44884500 CPU: 59979.5, 0.00972393/step Wall: 59979.5, 0.00972392/step, 13.8174 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44884500 1841.7262 10371.7838 6900.3877 91.8179 -81223.4485 401.7977 0.0000 0.0000 24406.6079 -37209.3272 310.1623 -61615.9351 -37031.8946 309.9551 312.9911 328.0509 350379.4424 12.9795 13.5322 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 -152.921 -189.497 -97.2072 -189.497 -10.9409 0.547487 -97.2072 0.547487 -60.0196 GPRESSURE: 44885000 -213.598 -45.1038 -207.172 -109.716 79.7262 -104.993 62.4997 -171.338 -28.1904 PRESSAVG: 44885000 19.357 -18.4853 -43.4912 -18.4853 -18.4537 -24.0854 -43.4912 -24.0854 8.02522 GPRESSAVG: 44885000 21.1864 -17.8856 -42.5969 -20.1264 -17.5399 -24.3334 -42.0331 -25.7016 6.71428 TIMING: 44885000 CPU: 59984.4, 0.00969386/step Wall: 59984.4, 0.00969386/step, 13.7734 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44885000 1965.6206 10353.2000 6886.5861 83.7833 -81454.7277 580.7402 0.0000 0.0000 24358.6023 -37226.1952 309.5523 -61584.7975 -37055.3621 308.7096 -74.6270 -54.0208 349317.1301 2.9761 3.4536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44885000 PRESSURE: 44885500 586.951 172.54 -256.642 172.54 237.455 -192.566 -256.642 -192.566 28.7069 GPRESSURE: 44885500 477.009 166.438 -140.612 417.563 259.779 -191.294 -358.53 -76.508 155.38 PRESSAVG: 44885500 2.81506 -52.3154 -3.28183 -52.3154 -38.8243 46.1718 -3.28183 46.1718 2.04659 GPRESSAVG: 44885500 0.179945 -50.9157 -3.21988 -52.5074 -39.294 47.164 -5.12049 46.7027 1.09325 TIMING: 44885500 CPU: 59989.2, 0.00973429/step Wall: 59989.2, 0.00973429/step, 13.8295 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44885500 1891.4686 10388.9847 6896.0376 93.6747 -81553.0835 883.1278 0.0000 0.0000 24460.2377 -36939.5524 310.8439 -61399.7901 -36768.4889 309.0863 284.3711 297.3896 350483.5050 -11.3209 -12.6736 LDB: ============= START OF LOAD BALANCING ============== 59993.4 LDB: ============== END OF LOAD BALANCING =============== 59993.4 LDB: =============== DONE WITH MIGRATION ================ 59993.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59993.8 LDB: Largest compute 2515 load 0.047951 is 14.6% of average load 0.329260 LDB: Average compute 0.012463 is 3.8% of average load 0.329260 LDB: TIME 59993.8 LOAD: AVG 0.32926 MAX 0.351207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 59993.8 LOAD: AVG 0.32926 MAX 0.351207 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 59993.8 LOAD: AVG 0.32926 MAX 0.348738 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 59993.8 LDB: =============== DONE WITH MIGRATION ================ 59993.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44886000 -379.842 304.445 137.761 304.445 -179.694 -127.295 137.761 -127.295 -128.722 GPRESSURE: 44886000 -160.577 224.255 321.544 282.84 -170.403 97.2708 254.211 -198.952 -355.291 PRESSAVG: 44886000 15.3668 51.8758 -46.3945 51.8758 12.7643 61.8007 -46.3945 61.8007 26.6171 GPRESSAVG: 44886000 17.652 51.6277 -46.5462 49.6529 11.8595 63.5612 -45.6317 60.1324 25.8901 TIMING: 44886000 CPU: 59994.1, 0.00975/step Wall: 59994.1, 0.00975/step, 13.8504 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44886000 1860.3508 10410.1045 6823.1564 103.3773 -80921.8304 606.0063 0.0000 0.0000 24232.4649 -36886.3703 307.9493 -61118.8351 -36714.8138 309.4863 -229.4196 -228.7572 352397.7838 18.2494 18.4672 PRESSURE: 44886500 -30.3442 137.086 221.82 137.086 -555.226 448.05 221.82 448.05 -831.65 GPRESSURE: 44886500 31.7272 212.848 132.971 -28.9928 -467.168 555.856 177.405 310.206 -825.21 PRESSAVG: 44886500 -8.85761 72.9371 1.44451 72.9371 22.5463 -20.8658 1.44451 -20.8658 6.1085 GPRESSAVG: 44886500 -7.187 70.5457 1.04598 72.8621 23.0161 -21.0097 1.82136 -20.5772 8.00933 TIMING: 44886500 CPU: 59999, 0.00980822/step Wall: 59999, 0.00980822/step, 13.9318 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44886500 1825.8145 10528.4550 6836.3161 84.9299 -81097.8858 383.8587 0.0000 0.0000 24489.7544 -36948.7572 311.2190 -61438.5116 -36769.4996 310.4602 -472.4068 -420.2168 350877.8084 6.5991 7.9461 PRESSURE: 44887000 589.665 175.829 48.1878 175.829 24.0297 -77.5324 48.1878 -77.5324 479.027 GPRESSURE: 44887000 649.409 -37.8755 74.0041 207.638 -35.7376 -106.231 26.342 -78.352 571.825 PRESSAVG: 44887000 50.8711 50.061 -45.9878 50.061 -51.1552 42.7585 -45.9878 42.7585 20.716 GPRESSAVG: 44887000 51.2202 48.375 -44.9452 50.127 -50.9456 39.9585 -45.4366 44.0495 19.5773 TIMING: 44887000 CPU: 60003.8, 0.0096983/step Wall: 60003.8, 0.0096983/step, 13.7743 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44887000 1931.8611 10454.4556 6872.0821 88.9070 -81417.4366 830.3798 0.0000 0.0000 24307.4791 -36932.2720 308.9026 -61239.7511 -36755.4168 310.3791 364.2405 395.1654 349984.1166 6.8107 6.6173 LDB: ============= START OF LOAD BALANCING ============== 60008.9 LDB: ============== END OF LOAD BALANCING =============== 60008.9 LDB: =============== DONE WITH MIGRATION ================ 60008.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60009.3 LDB: Largest compute 95 load 0.044739 is 13.5% of average load 0.330711 LDB: Average compute 0.012501 is 3.8% of average load 0.330711 LDB: TIME 60009.3 LOAD: AVG 0.330711 MAX 0.357342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60009.3 LOAD: AVG 0.330711 MAX 0.357342 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60009.3 LOAD: AVG 0.330711 MAX 0.34955 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60009.3 LDB: =============== DONE WITH MIGRATION ================ 60009.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44887500 292.106 43.2328 -58.3425 43.2328 150.253 -180.285 -58.3425 -180.285 724.818 GPRESSURE: 44887500 307.021 90.7516 27.8884 35.872 164.638 15.2867 -92.4475 -104.318 781.768 PRESSAVG: 44887500 50.1212 25.4672 0.962223 25.4672 2.97133 -9.0975 0.962223 -9.0975 38.1111 GPRESSAVG: 44887500 49.5111 25.7405 0.710822 24.8908 3.03628 -6.97572 1.66249 -9.79764 38.6911 TIMING: 44887500 CPU: 60008.7, 0.00971681/step Wall: 60008.7, 0.00971681/step, 13.7992 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44887500 1935.8905 10440.8174 6922.8784 85.7169 -81366.2014 715.7466 0.0000 0.0000 24421.0278 -36844.1238 310.3456 -61265.1516 -36663.9584 311.4863 389.0589 417.8088 350389.6147 30.4012 30.4128 PRESSURE: 44888000 349.353 30.7372 -85.5631 30.7372 153.17 -180.144 -85.5631 -180.144 97.6988 GPRESSURE: 44888000 421.184 148.897 -160.604 57.3576 119.046 -163.102 -8.9118 -202.295 128.726 PRESSAVG: 44888000 -0.382252 33.2191 0.4296 33.2191 -49.7529 4.24404 0.4296 4.24404 -16.1556 GPRESSAVG: 44888000 -0.888711 33.9938 1.03014 33.6744 -50.4876 3.79253 -0.735896 2.03595 -14.6988 TIMING: 44888000 CPU: 60013.5, 0.00965372/step Wall: 60013.5, 0.00965372/step, 13.7083 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44888000 1913.5309 10532.0011 6856.4668 103.4182 -81661.2536 650.8520 0.0000 0.0000 24400.5443 -37204.4403 310.0853 -61604.9846 -37026.3632 310.6551 200.0739 222.9850 348857.5336 -22.0969 -22.0251 PRESSURE: 44888500 278.737 -347.348 -107.148 -347.348 260.804 1.80193 -107.148 1.80193 126.181 GPRESSURE: 44888500 333.939 -224.049 -44.9208 -246.399 300.11 -7.35336 -57.186 -20.737 128.907 PRESSAVG: 44888500 71.2343 -10.9569 4.42111 -10.9569 -55.6704 12.3593 4.42111 12.3593 6.68056 GPRESSAVG: 44888500 70.5852 -12.7861 5.79829 -10.9573 -56.7456 12.9126 3.06606 13.0278 3.16821 TIMING: 44888500 CPU: 60018.4, 0.00970736/step Wall: 60018.4, 0.00970736/step, 13.7831 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44888500 1894.6233 10426.5958 6867.7256 76.5495 -81589.1599 666.3706 0.0000 0.0000 24518.5368 -37138.7584 311.5848 -61657.2951 -36953.0102 309.7792 221.9074 254.3186 349761.6680 7.4148 5.6692 LDB: ============= START OF LOAD BALANCING ============== 60024.5 LDB: ============== END OF LOAD BALANCING =============== 60024.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60024.5 LDB: ============= START OF LOAD BALANCING ============== 60024.9 LDB: Largest compute 2515 load 0.046488 is 14.1% of average load 0.329793 LDB: Average compute 0.012475 is 3.8% of average load 0.329793 LDB: TIME 60024.9 LOAD: AVG 0.329793 MAX 0.354564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60024.9 LOAD: AVG 0.329793 MAX 0.354564 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60024.9 LOAD: AVG 0.329793 MAX 0.349267 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60024.9 LDB: =============== DONE WITH MIGRATION ================ 60024.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44889000 223.248 -206.186 -10.098 -206.186 888.525 -125.879 -10.098 -125.879 5.71008 GPRESSURE: 44889000 367.737 -178.313 62.8741 -137.902 942.449 -182.715 66.0672 -180.285 -96.137 PRESSAVG: 44889000 58.3088 -37.6529 -50.2505 -37.6529 -43.1403 -14.115 -50.2505 -14.115 -0.0952842 GPRESSAVG: 44889000 59.0067 -38.3224 -50.682 -36.4735 -42.4859 -13.552 -48.146 -12.1715 1.12008 TIMING: 44889000 CPU: 60023.3, 0.00974387/step Wall: 60023.3, 0.00974387/step, 13.8336 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44889000 1936.6012 10537.6592 6867.4053 91.6665 -81435.1899 773.3362 0.0000 0.0000 24496.8270 -36731.6944 311.3089 -61228.5215 -36553.4545 311.2978 372.4943 404.6829 349515.7446 5.0244 5.8803 PRESSURE: 44889500 297.963 142.657 -168.25 142.657 486.238 -218.126 -168.25 -218.126 474.942 GPRESSURE: 44889500 443.949 116.748 -61.4894 141.702 384.233 -332.581 -24.4595 -92.4919 495.359 PRESSAVG: 44889500 20.403 -18.1343 5.11509 -18.1343 -15.5577 16.1573 5.11509 16.1573 -8.45265 GPRESSAVG: 44889500 20.3162 -18.9905 6.31726 -20.2877 -13.6156 14.276 6.37652 15.2183 -6.3766 TIMING: 44889500 CPU: 60028.1, 0.00970704/step Wall: 60028.1, 0.00970704/step, 13.78 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44889500 1888.2731 10614.3209 6879.7422 99.7847 -81282.4412 703.7131 0.0000 0.0000 24590.6390 -36505.9682 312.5010 -61096.6072 -36336.8151 311.8528 419.7143 441.1806 350239.5195 -1.2024 0.1080 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 -356.111 -154.734 289.423 -154.734 99.9623 45.5938 289.423 45.5938 689.03 GPRESSURE: 44890000 -238.182 -268.199 314.279 -129.182 253.038 -68.247 266.475 196.484 514.443 PRESSAVG: 44890000 -36.6805 -15.3259 81.5849 -15.3259 26.5696 25.9173 81.5849 25.9173 31.5365 GPRESSAVG: 44890000 -35.5998 -13.4691 80.4344 -14.0998 25.4609 25.8394 81.8169 26.7485 31.0991 TIMING: 44890000 CPU: 60032.9, 0.00967704/step Wall: 60032.9, 0.00967704/step, 13.736 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44890000 1862.7141 10342.8710 6827.9190 87.5185 -81059.4849 505.5163 0.0000 0.0000 24621.8962 -36811.0498 312.8983 -61432.9460 -36626.3793 312.3575 144.2936 176.4332 350904.1289 7.1419 6.9867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44890000 PRESSURE: 44890500 -134.576 -537.232 -264.045 -537.232 194.773 -153.215 -264.045 -153.215 25.2719 GPRESSURE: 44890500 31.2419 -251.585 -354.442 -399.699 267.207 -61.9258 -223.418 -240.553 -159.642 PRESSAVG: 44890500 -24.6259 -22.9946 -25.3304 -22.9946 -18.3017 -3.11089 -25.3304 -3.11089 0.457302 GPRESSAVG: 44890500 -25.1913 -22.3819 -26.5451 -24.0882 -16.4785 -2.51248 -27.0606 -3.01799 1.69186 TIMING: 44890500 CPU: 60037.8, 0.0097326/step Wall: 60037.8, 0.0097326/step, 13.8135 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44890500 1920.5812 10421.3379 6872.1782 86.5556 -81007.7913 399.3050 0.0000 0.0000 24475.8339 -36831.9996 311.0421 -61307.8334 -36652.8631 310.7198 28.4895 46.2689 350899.7613 -14.1568 -13.3260 LDB: ============= START OF LOAD BALANCING ============== 60040 LDB: ============== END OF LOAD BALANCING =============== 60040 LDB: =============== DONE WITH MIGRATION ================ 60040 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60040.4 LDB: Largest compute 2522 load 0.046022 is 13.9% of average load 0.330113 LDB: Average compute 0.012456 is 3.8% of average load 0.330113 LDB: TIME 60040.4 LOAD: AVG 0.330113 MAX 0.353787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60040.4 LOAD: AVG 0.330113 MAX 0.353787 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60040.4 LOAD: AVG 0.330113 MAX 0.349127 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60040.4 LDB: =============== DONE WITH MIGRATION ================ 60040.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44891000 -47.961 -85.3391 240.331 -85.3391 -398.745 -176.339 240.331 -176.339 -95.329 GPRESSURE: 44891000 -14.004 -57.3438 116 -207.978 -340.254 -205.951 49.9064 -298.885 -111.521 PRESSAVG: 44891000 47.6733 -25.0337 -63.2565 -25.0337 -59.5546 1.14562 -63.2565 1.14562 37.6069 GPRESSAVG: 44891000 48.0961 -25.4216 -64.6077 -25.1566 -56.4531 2.02293 -63.2088 -1.08805 38.5869 TIMING: 44891000 CPU: 60042.7, 0.00977954/step Wall: 60042.7, 0.00977954/step, 13.8788 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44891000 1867.8924 10323.9418 6896.9978 82.9994 -81448.1320 758.5621 0.0000 0.0000 24465.2706 -37052.4678 310.9078 -61517.7384 -36883.8604 309.9579 -180.6784 -155.2596 350576.4029 8.5752 10.0766 PRESSURE: 44891500 -168.883 -25.9901 -131.859 -25.9901 143.418 -11.738 -131.859 -11.738 65.0812 GPRESSURE: 44891500 -148.816 22.2343 -159.958 -214.853 94.3139 -27.1346 -81.3823 -111.3 111.321 PRESSAVG: 44891500 -8.88376 -39.0831 -17.7397 -39.0831 34.6517 14.6946 -17.7397 14.6946 6.52637 GPRESSAVG: 44891500 -10.275 -37.8564 -17.735 -39.536 33.2911 13.1552 -18.8431 16.6197 6.06583 TIMING: 44891500 CPU: 60047.6, 0.00972659/step Wall: 60047.6, 0.00972659/step, 13.8023 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44891500 1894.2802 10438.9177 6876.2931 81.9545 -81514.4970 699.9859 0.0000 0.0000 24385.0015 -37138.0641 309.8878 -61523.0656 -36963.5664 309.8026 13.2055 18.9396 351503.3956 10.7648 9.6940 PRESSURE: 44892000 226.268 77.5378 -311.9 77.5378 361.593 -93.8081 -311.9 -93.8081 281.139 GPRESSURE: 44892000 210.593 -9.59513 -415.345 78.9363 476.928 -104.963 -197.711 -219.857 275.143 PRESSAVG: 44892000 5.16018 -68.6873 -42.4771 -68.6873 -5.01906 -56.9112 -42.4771 -56.9112 13.7797 GPRESSAVG: 44892000 5.08898 -67.2102 -42.1653 -67.3646 -5.83027 -55.6961 -41.6384 -58.2762 14.1474 TIMING: 44892000 CPU: 60052.4, 0.00968922/step Wall: 60052.4, 0.00968922/step, 13.7479 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44892000 1881.4602 10498.6194 6809.4867 81.3081 -81585.2312 727.2619 0.0000 0.0000 24377.9424 -37209.1524 309.7981 -61587.0949 -37029.6294 309.1147 289.6666 320.8881 350095.5194 4.6403 4.4687 LDB: ============= START OF LOAD BALANCING ============== 60055.6 LDB: ============== END OF LOAD BALANCING =============== 60055.6 LDB: =============== DONE WITH MIGRATION ================ 60055.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60056 LDB: Largest compute 2515 load 0.047631 is 14.5% of average load 0.329146 LDB: Average compute 0.012438 is 3.8% of average load 0.329146 LDB: TIME 60056 LOAD: AVG 0.329146 MAX 0.363698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60056 LOAD: AVG 0.329146 MAX 0.363698 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60056 LOAD: AVG 0.329146 MAX 0.348146 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60056 LDB: =============== DONE WITH MIGRATION ================ 60056 Info: useSync: 1 useProxySync: 0 PRESSURE: 44892500 32.4027 242.597 -74.3607 242.597 -15.35 -270.609 -74.3607 -270.609 -473.167 GPRESSURE: 44892500 51.0667 124.069 -52.8988 192.115 -16.6406 -171.457 -137.764 45.775 -383.366 PRESSAVG: 44892500 32.5335 28.9225 -53.1627 28.9225 -59.3375 8.87064 -53.1627 8.87064 12.0467 GPRESSAVG: 44892500 32.1473 28.2659 -52.3528 28.1917 -59.6387 7.86079 -52.8665 9.5551 12.1739 TIMING: 44892500 CPU: 60057.3, 0.00971221/step Wall: 60057.3, 0.0097122/step, 13.7792 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44892500 1915.2770 10540.5826 6859.8126 93.2548 -81405.9697 664.5172 0.0000 0.0000 24590.1798 -36742.3456 312.4952 -61332.5255 -36571.3857 310.8811 -152.0380 -116.3132 350593.2019 -4.9191 -5.1058 PRESSURE: 44893000 75.4137 -399.063 -287.048 -399.063 91.5171 -45.6923 -287.048 -45.6923 -272.41 GPRESSURE: 44893000 116.494 -318.873 -260.159 -258.886 49.0178 -187.993 -227.559 35.3056 -213.618 PRESSAVG: 44893000 46.0746 -26.0561 -48.5609 -26.0561 -50.8246 5.75429 -48.5609 5.75429 27.5584 GPRESSAVG: 44893000 43.8545 -25.8315 -47.5383 -25.6759 -48.9693 5.69972 -49.6179 7.67041 28.0668 TIMING: 44893000 CPU: 60062.1, 0.00972807/step Wall: 60062.1, 0.00972808/step, 13.8004 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44893000 1928.0869 10440.0354 6860.8498 97.2372 -81139.9216 616.7040 0.0000 0.0000 24313.9024 -36883.1059 308.9842 -61197.0083 -36716.7951 311.3147 -35.1599 -16.0352 351191.2274 7.6028 7.6507 PRESSURE: 44893500 100.251 90.3949 214.589 90.3949 102.598 -64.2355 214.589 -64.2355 -181.451 GPRESSURE: 44893500 137.815 156.152 66.7748 -2.02877 146.086 1.52409 143.178 -130.09 -191.482 PRESSAVG: 44893500 67.4909 -70.8893 -62.1313 -70.8893 -72.2745 -15.0143 -62.1313 -15.0143 48.7638 GPRESSAVG: 44893500 68.561 -71.145 -65.1525 -71.6642 -72.5916 -12.1279 -59.2369 -16.168 50.2143 TIMING: 44893500 CPU: 60067, 0.00969813/step Wall: 60067, 0.00969813/step, 13.7565 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44893500 1959.5360 10390.4287 6870.6087 100.0599 -81443.8824 701.3845 0.0000 0.0000 24385.5619 -37036.3027 309.8949 -61421.8646 -36853.1254 311.0355 7.1328 30.8062 350770.7999 14.6600 15.3946 LDB: ============= START OF LOAD BALANCING ============== 60071.1 LDB: ============== END OF LOAD BALANCING =============== 60071.1 LDB: =============== DONE WITH MIGRATION ================ 60071.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60071.5 LDB: Largest compute 2515 load 0.047115 is 14.3% of average load 0.330071 LDB: Average compute 0.012456 is 3.8% of average load 0.330071 LDB: TIME 60071.5 LOAD: AVG 0.330071 MAX 0.357063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60071.5 LOAD: AVG 0.330071 MAX 0.357063 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60071.5 LOAD: AVG 0.330071 MAX 0.349546 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60071.5 LDB: =============== DONE WITH MIGRATION ================ 60071.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44894000 -249.117 144.309 -382.983 144.309 -177.65 -10.0605 -382.983 -10.0605 -70.5661 GPRESSURE: 44894000 -424.987 209.682 -507.651 154.53 28.7878 -52.5057 54.983 198.061 -4.23958 PRESSAVG: 44894000 -20.0952 -34.379 -62.1284 -34.379 31.1882 -28.7534 -62.1284 -28.7534 -23.5426 GPRESSAVG: 44894000 -19.9335 -34.367 -60.486 -33.9541 33.9758 -29.7855 -63.4927 -26.7622 -24.9012 TIMING: 44894000 CPU: 60071.9, 0.0097493/step Wall: 60071.9, 0.0097493/step, 13.8278 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44894000 1904.6984 10373.3344 6946.3945 83.9824 -81402.5123 549.5986 0.0000 0.0000 24332.3083 -37212.1956 309.2181 -61544.5039 -37027.2432 309.5925 -165.7777 -133.4797 349452.9471 -4.1499 -3.6196 PRESSURE: 44894500 403.145 166.135 92.4438 166.135 376.899 -188.566 92.4438 -188.566 369.074 GPRESSURE: 44894500 434.128 171.793 21.6702 195.387 230.884 -67.9222 -124.241 -48.1715 524.633 PRESSAVG: 44894500 9.35038 -23.3476 -2.90075 -23.3476 -4.38392 -5.81458 -2.90075 -5.81458 -5.19973 GPRESSAVG: 44894500 11.0999 -23.9809 -2.94169 -23.1876 -3.89649 -5.58394 -5.27194 -5.85315 -5.8795 TIMING: 44894500 CPU: 60076.7, 0.00972721/step Wall: 60076.7, 0.00972721/step, 13.7951 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44894500 1898.9861 10478.2632 6890.5382 88.9400 -81416.8082 672.8387 0.0000 0.0000 24256.4637 -37130.7783 308.2543 -61387.2420 -36951.5069 309.8727 383.0391 396.5484 349757.3208 -0.0778 0.4413 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 -11.4306 -108.93 133.317 -108.93 -5.88133 -57.725 133.317 -57.725 282.046 GPRESSURE: 44895000 44.9512 -103.865 119.471 28.8634 56.9345 -156.433 228.804 -150.717 268.238 PRESSAVG: 44895000 31.8045 39.5689 -6.39001 39.5689 -42.4643 -56.664 -6.39001 -56.664 -2.30037 GPRESSAVG: 44895000 33.9285 39.7601 -6.27946 38.7595 -43.1879 -55.8568 -4.75252 -56.9439 -1.18467 TIMING: 44895000 CPU: 60081.6, 0.00976204/step Wall: 60081.6, 0.00976204/step, 13.8431 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44895000 1905.4469 10333.6926 6829.9075 94.1605 -81230.3822 495.6241 0.0000 0.0000 24370.9297 -37200.6209 309.7089 -61571.5505 -37018.5137 309.1447 88.2445 123.3748 348700.3425 -4.3200 -3.4814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44895000 LDB: ============= START OF LOAD BALANCING ============== 60086.7 LDB: ============== END OF LOAD BALANCING =============== 60086.7 LDB: =============== DONE WITH MIGRATION ================ 60086.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60087.1 LDB: Largest compute 2515 load 0.046516 is 14.1% of average load 0.329938 LDB: Average compute 0.012442 is 3.8% of average load 0.329938 LDB: TIME 60087.1 LOAD: AVG 0.329938 MAX 0.359971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60087.1 LOAD: AVG 0.329938 MAX 0.359971 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60087.1 LOAD: AVG 0.329938 MAX 0.348323 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60087.1 LDB: =============== DONE WITH MIGRATION ================ 60087.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44895500 55.2362 -10.7041 191.039 -10.7041 305.422 -1.90129 191.039 -1.90129 316.905 GPRESSURE: 44895500 176.16 207.469 336.244 -20.3633 290.263 -4.47751 144.653 64.484 275.156 PRESSAVG: 44895500 -6.13861 -0.762795 21.2558 -0.762795 -27.602 -44.4996 21.2558 -44.4996 -2.38689 GPRESSAVG: 44895500 -4.59599 -1.9732 21.4596 -0.658032 -27.1758 -43.976 20.5179 -44.4404 -3.28028 TIMING: 44895500 CPU: 60086.5, 0.00970899/step Wall: 60086.5, 0.00970899/step, 13.7665 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44895500 1849.2405 10481.9618 6887.7421 97.8757 -81452.0157 630.2780 0.0000 0.0000 24444.9319 -37059.9856 310.6494 -61504.9175 -36879.2205 309.4627 225.8545 247.1930 349463.3879 -12.0425 -11.6840 PRESSURE: 44896000 394.269 107.403 -179.476 107.403 138.69 -99.405 -179.476 -99.405 215.686 GPRESSURE: 44896000 641.547 119.546 -191.494 -76.5122 -3.40129 -39.7329 30.489 36.0654 210.443 PRESSAVG: 44896000 29.68 31.9968 -27.0718 31.9968 -5.68272 -62.7327 -27.0718 -62.7327 11.6829 GPRESSAVG: 44896000 28.6813 31.9487 -26.2805 31.3721 -4.56277 -61.896 -26.5587 -64.8417 11.5562 TIMING: 44896000 CPU: 60091.3, 0.00975877/step Wall: 60091.3, 0.00975878/step, 13.8358 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44896000 1846.9058 10435.0014 6892.8848 94.8934 -81349.5114 573.6175 0.0000 0.0000 24524.2914 -36981.9172 311.6579 -61506.2085 -36799.1467 310.0275 249.5482 282.8628 349423.7467 11.8934 11.8916 PRESSURE: 44896500 -202.991 -4.61499 86.6481 -4.61499 -45.2521 -276.377 86.6481 -276.377 507.326 GPRESSURE: 44896500 -202.827 -49.641 133.053 -27.443 36.1317 -358.447 202.509 -310.373 440.9 PRESSAVG: 44896500 18.2931 -47.3152 29.6914 -47.3152 -63.0912 -33.2883 29.6914 -33.2883 -16.5879 GPRESSAVG: 44896500 18.9684 -47.9077 27.1135 -47.7717 -61.0124 -33.603 29.2496 -32.7644 -15.0347 TIMING: 44896500 CPU: 60096.2, 0.00976394/step Wall: 60096.2, 0.00976394/step, 13.8417 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44896500 1920.9580 10489.6386 6912.1822 87.9293 -81267.1692 607.2952 0.0000 0.0000 24285.2148 -36963.9510 308.6197 -61249.1658 -36788.3388 309.3650 86.3609 91.4015 349996.7055 -20.4620 -19.0262 LDB: ============= START OF LOAD BALANCING ============== 60102.3 LDB: ============== END OF LOAD BALANCING =============== 60102.3 LDB: =============== DONE WITH MIGRATION ================ 60102.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60102.7 LDB: Largest compute 2528 load 0.045512 is 13.8% of average load 0.329509 LDB: Average compute 0.012424 is 3.8% of average load 0.329509 LDB: TIME 60102.7 LOAD: AVG 0.329509 MAX 0.35845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60102.7 LOAD: AVG 0.329509 MAX 0.35845 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60102.7 LOAD: AVG 0.329509 MAX 0.348363 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60102.7 LDB: =============== DONE WITH MIGRATION ================ 60102.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44897000 714.652 0.452719 -304.924 0.452719 -98.1056 27.2183 -304.924 27.2183 208.425 GPRESSURE: 44897000 772.78 -155.995 -389.268 -49.3157 -2.17919 62.9311 -173.868 208.226 75.5233 PRESSAVG: 44897000 2.95544 28.1334 -13.6972 28.1334 -49.8561 -61.2367 -13.6972 -61.2367 3.39669 GPRESSAVG: 44897000 0.284612 25.2084 -13.0611 29.9529 -50.1085 -60.0577 -11.2067 -60.8355 2.8183 TIMING: 44897000 CPU: 60101.1, 0.00973184/step Wall: 60101.1, 0.00973184/step, 13.7949 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44897000 1899.1679 10406.3580 6966.5732 79.0346 -81412.2354 613.8188 0.0000 0.0000 24487.6415 -36959.6414 311.1921 -61447.2829 -36775.7511 310.3118 274.9903 282.0412 351215.3050 -14.5013 -15.6685 PRESSURE: 44897500 385.495 -127.455 365.653 -127.455 408.589 39.1858 365.653 39.1858 203.96 GPRESSURE: 44897500 420.696 -253.062 251.293 -264.4 491.779 57.1099 235.296 1.61761 117.642 PRESSAVG: 44897500 55.8536 -26.1501 3.09808 -26.1501 6.3994 -10.7921 3.09808 -10.7921 12.5653 GPRESSAVG: 44897500 56.154 -23.8245 3.93709 -26.1445 4.80561 -11.505 1.83539 -12.7835 10.4836 TIMING: 44897500 CPU: 60105.9, 0.00971962/step Wall: 60105.9, 0.00971962/step, 13.7762 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44897500 1951.8633 10480.0429 6989.7211 87.9552 -81380.4905 653.2170 0.0000 0.0000 24333.1346 -36884.5564 309.2286 -61217.6910 -36716.1585 310.2741 332.6812 343.3725 350624.4367 24.9394 23.8144 PRESSURE: 44898000 281.809 -39.6871 -85.3779 -39.6871 351.967 61.8291 -85.3779 61.8291 -157.723 GPRESSURE: 44898000 393.256 -12.4985 -164.031 -180.501 261.826 -30.1768 -320.675 122.392 -155.927 PRESSAVG: 44898000 -13.6081 -40.6979 38.2413 -40.6979 33.0566 -44.4235 38.2413 -44.4235 -11.3357 GPRESSAVG: 44898000 -12.3477 -42.8055 37.8104 -38.7224 32.5776 -45.0929 40.5432 -42.321 -11.3581 TIMING: 44898000 CPU: 60110.8, 0.00974082/step Wall: 60110.8, 0.00974082/step, 13.8049 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44898000 1921.3886 10667.1263 6926.1685 90.0447 -80987.6533 324.1332 0.0000 0.0000 24374.5392 -36684.2527 309.7548 -61058.7919 -36506.0313 311.1455 158.6845 166.3851 350548.0512 2.7043 2.9572 PRESSURE: 44898500 -65.339 -416.615 299.766 -416.615 -560.273 238.289 299.766 238.289 642.303 GPRESSURE: 44898500 59.0524 -350.254 367.287 -366.754 -627.853 265.57 48.0832 173.929 634.767 PRESSAVG: 44898500 53.7996 10.1711 54.3927 10.1711 2.97147 -6.67485 54.3927 -6.67485 22.5778 GPRESSAVG: 44898500 53.2574 8.43921 53.2684 9.99235 4.43481 -6.24497 56.1711 -8.70459 22.4303 TIMING: 44898500 CPU: 60115.7, 0.00967922/step Wall: 60115.7, 0.00967922/step, 13.7163 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44898500 1923.8264 10432.9770 6923.9148 91.0873 -81301.2183 533.1669 0.0000 0.0000 24437.1839 -36959.0621 310.5509 -61396.2460 -36787.3798 310.7827 5.5638 21.9887 351409.2614 26.4496 26.7075 LDB: ============= START OF LOAD BALANCING ============== 60117.8 LDB: ============== END OF LOAD BALANCING =============== 60117.8 LDB: =============== DONE WITH MIGRATION ================ 60117.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60118.2 LDB: Largest compute 2515 load 0.046338 is 14.1% of average load 0.328933 LDB: Average compute 0.012424 is 3.8% of average load 0.328933 LDB: TIME 60118.2 LOAD: AVG 0.328933 MAX 0.357082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60118.2 LOAD: AVG 0.328933 MAX 0.357082 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60118.2 LOAD: AVG 0.328933 MAX 0.347956 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60118.2 LDB: =============== DONE WITH MIGRATION ================ 60118.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44899000 -520.54 -187.983 -61.5368 -187.983 -124.733 195.628 -61.5368 195.628 237.458 GPRESSURE: 44899000 -499.612 -255.861 -144.416 -85.9646 -159.714 286.921 -52.9551 168.354 303.476 PRESSAVG: 44899000 -39.7334 -48.1961 60.1906 -48.1961 -21.0339 -8.78541 60.1906 -8.78541 0.219563 GPRESSAVG: 44899000 -39.8483 -48.2836 59.2405 -49.3323 -20.7626 -9.80469 60.1909 -8.59093 0.535985 TIMING: 44899000 CPU: 60120.5, 0.00970422/step Wall: 60120.5, 0.00970422/step, 13.7503 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44899000 1893.4792 10381.7349 6898.1146 91.9590 -80930.5921 340.2550 0.0000 0.0000 24409.8396 -36915.2098 310.2034 -61325.0494 -36748.1093 309.8224 -135.9384 -118.6166 350630.7099 -20.1826 -20.0250 PRESSURE: 44899500 528.438 43.6306 -525.471 43.6306 26.182 54.6561 -525.471 54.6561 456.864 GPRESSURE: 44899500 601.517 17.3223 -464.343 131.248 118.41 194.161 -600.266 -83.7485 405.595 PRESSAVG: 44899500 24.9593 -16.7346 -18.351 -16.7346 5.46903 -14.225 -18.351 -14.225 1.60313 GPRESSAVG: 44899500 24.0599 -16.6665 -17.7063 -18.4852 4.73895 -14.9051 -18.147 -15.8355 0.0830256 TIMING: 44899500 CPU: 60125.3, 0.009672/step Wall: 60125.3, 0.009672/step, 13.7033 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44899500 1899.8797 10532.6451 6932.2708 97.8749 -81235.2309 704.5478 0.0000 0.0000 24489.2115 -36578.8011 311.2121 -61068.0127 -36396.1984 310.5114 337.1615 375.1739 348940.7323 10.6771 9.6273 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 55.5797 161.778 59.4083 161.778 767.828 153.621 59.4083 153.621 -198.025 GPRESSURE: 44900000 59.6491 250.439 10.0551 208.376 787.5 265.395 37.551 31.2989 -133.247 PRESSAVG: 44900000 78.3186 21.8868 53.02 21.8868 -38.1929 -10.5478 53.02 -10.5478 -10.2258 GPRESSAVG: 44900000 78.2778 22.742 53.4107 21.119 -38.0685 -10.4264 52.7486 -10.0214 -10.8792 TIMING: 44900000 CPU: 60130.2, 0.00973048/step Wall: 60130.2, 0.00973048/step, 13.7849 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44900000 1818.6921 10496.6753 6923.9026 89.4560 -81442.6890 714.8562 0.0000 0.0000 24516.5823 -36882.5245 311.5599 -61399.1068 -36716.1899 311.1779 208.4610 237.9672 349664.4680 9.9666 9.7767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44900000 LDB: ============= START OF LOAD BALANCING ============== 60133.4 LDB: ============== END OF LOAD BALANCING =============== 60133.4 LDB: =============== DONE WITH MIGRATION ================ 60133.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60133.8 LDB: Largest compute 2515 load 0.045288 is 13.7% of average load 0.330750 LDB: Average compute 0.012446 is 3.8% of average load 0.330750 LDB: TIME 60133.8 LOAD: AVG 0.33075 MAX 0.362014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60133.8 LOAD: AVG 0.33075 MAX 0.362014 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60133.8 LOAD: AVG 0.33075 MAX 0.349734 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60133.8 LDB: =============== DONE WITH MIGRATION ================ 60133.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44900500 -241.573 223.055 164.458 223.055 -358.299 213.677 164.458 213.677 301.509 GPRESSURE: 44900500 -166.035 70.5106 207.903 209.802 -258.517 294.354 291.394 264.576 183.928 PRESSAVG: 44900500 -19.5236 -34.4311 55.5495 -34.4311 31.1385 22.628 55.5495 22.628 -6.33477 GPRESSAVG: 44900500 -18.9297 -34.0285 54.2991 -36.3313 31.8285 24.194 56.3361 22.4244 -6.62738 TIMING: 44900500 CPU: 60135, 0.00967071/step Wall: 60135, 0.0096707/step, 13.6988 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44900500 1927.8469 10321.4820 6919.7362 87.1745 -81320.4351 580.1379 0.0000 0.0000 24413.8489 -37070.2087 310.2544 -61484.0576 -36893.7162 310.8327 -99.4543 -80.2079 350076.6283 1.7600 2.0905 PRESSURE: 44901000 -399.167 152.137 -104.331 152.137 170.564 187.468 -104.331 187.468 199.249 GPRESSURE: 44901000 -244.6 46.804 -234.836 61.7624 130.677 262.81 -52.6004 132.583 153.139 PRESSAVG: 44901000 13.4019 14.7116 43.2275 14.7116 -31.4918 36.6096 43.2275 36.6096 -22.8914 GPRESSAVG: 44901000 13.7407 12.4114 46.3281 15.6043 -33.542 36.1097 40.9992 38.0232 -22.8684 TIMING: 44901000 CPU: 60139.9, 0.0096918/step Wall: 60139.9, 0.0096918/step, 13.7274 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44901000 1920.3929 10387.8780 6917.8805 86.2286 -81377.2128 508.4648 0.0000 0.0000 24248.7344 -37307.6336 308.1561 -61556.3680 -37123.8095 309.4735 -9.7845 13.0720 351310.8654 -13.6604 -14.2232 PRESSURE: 44901500 105.344 140.794 330.638 140.794 527.52 -651.822 330.638 -651.822 -39.1683 GPRESSURE: 44901500 -52.7093 86.8582 327.316 235.399 625.852 -448.462 265.285 -623.978 101.371 PRESSAVG: 44901500 17.7878 -40.1765 -56.9826 -40.1765 3.7103 -9.12876 -56.9826 -9.12876 -0.454547 GPRESSAVG: 44901500 18.4529 -41.7587 -58.2465 -40.1403 4.08994 -9.4496 -55.9617 -6.60696 0.126346 TIMING: 44901500 CPU: 60144.7, 0.00962777/step Wall: 60144.7, 0.00962777/step, 13.6353 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44901500 1854.8945 10359.3544 6916.9764 89.3798 -81637.2230 718.9144 0.0000 0.0000 24536.5119 -37161.1915 311.8132 -61697.7034 -36977.9630 309.5371 197.8986 224.8380 350518.7714 7.0145 7.5564 LDB: ============= START OF LOAD BALANCING ============== 60148.8 LDB: ============== END OF LOAD BALANCING =============== 60148.8 LDB: =============== DONE WITH MIGRATION ================ 60148.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60149.2 LDB: Largest compute 2523 load 0.044590 is 13.6% of average load 0.329005 LDB: Average compute 0.012457 is 3.8% of average load 0.329005 LDB: TIME 60149.2 LOAD: AVG 0.329005 MAX 0.356137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60149.2 LOAD: AVG 0.329005 MAX 0.356137 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60149.2 LOAD: AVG 0.329005 MAX 0.348308 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60149.2 LDB: =============== DONE WITH MIGRATION ================ 60149.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44902000 208.768 -276.237 -259.883 -276.237 -223.107 248.244 -259.883 248.244 110 GPRESSURE: 44902000 277.162 -220.642 0.0772222 -174.859 -291.293 367.021 -240.701 260.918 162.783 PRESSAVG: 44902000 11.2024 20.5265 -27.5423 20.5265 -0.893159 34.9962 -27.5423 34.9962 6.77898 GPRESSAVG: 44902000 11.7591 20.7314 -27.8107 20.6293 -1.00468 35.1242 -29.5272 34.9955 6.77196 TIMING: 44902000 CPU: 60149.5, 0.00962188/step Wall: 60149.5, 0.00962188/step, 13.6256 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44902000 1870.4083 10558.0041 6907.6790 82.6368 -81421.4940 596.6872 0.0000 0.0000 24372.2743 -37033.8043 309.7260 -61406.0786 -36862.2338 310.3237 31.8871 49.5508 350689.8698 5.6961 5.8421 PRESSURE: 44902500 -307.688 78.1937 38.5441 78.1937 129.401 33.5226 38.5441 33.5226 264.012 GPRESSURE: 44902500 -256.265 4.73951 63.7187 45.2787 48.7199 89.6377 142.71 91.8288 314.979 PRESSAVG: 44902500 -10.1869 -28.823 30.2685 -28.823 -8.74585 35.2934 30.2685 35.2934 4.25656 GPRESSAVG: 44902500 -9.45789 -27.2465 32.013 -27.8022 -10.0152 36.4726 28.9317 35.4431 4.27707 TIMING: 44902500 CPU: 60154.3, 0.00965729/step Wall: 60154.3, 0.00965729/step, 13.6745 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44902500 1871.4697 10274.9709 6856.1389 95.2015 -81697.6371 799.1576 0.0000 0.0000 24431.1538 -37369.5447 310.4743 -61800.6985 -37189.4162 309.4479 28.5748 35.8113 350953.7355 -4.8921 -5.0653 PRESSURE: 44903000 -452.09 -254.953 -376.702 -254.953 -355.073 74.6639 -376.702 74.6639 -121.143 GPRESSURE: 44903000 -235.672 -123.599 -483.004 -171.289 -512.498 -11.7208 -219.86 3.0326 -69.0825 PRESSAVG: 44903000 24.3175 -40.1897 22.1405 -40.1897 -28.9221 21.3627 22.1405 21.3627 -28.838 GPRESSAVG: 44903000 23.979 -39.0649 24.3961 -40.8596 -26.6894 20.4176 22.2864 19.2021 -28.5433 TIMING: 44903000 CPU: 60159.2, 0.00966216/step Wall: 60159.2, 0.00966216/step, 13.68 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44903000 1886.1091 10331.1403 6819.6023 85.0366 -81659.6771 605.7971 0.0000 0.0000 24334.5936 -37597.3981 309.2472 -61931.9917 -37415.5065 308.0668 -309.4355 -272.4177 349724.9556 -11.1475 -10.4179 LDB: ============= START OF LOAD BALANCING ============== 60164.3 LDB: ============== END OF LOAD BALANCING =============== 60164.3 LDB: =============== DONE WITH MIGRATION ================ 60164.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60164.7 LDB: Largest compute 2515 load 0.043340 is 13.1% of average load 0.330275 LDB: Average compute 0.012451 is 3.8% of average load 0.330275 LDB: TIME 60164.7 LOAD: AVG 0.330275 MAX 0.353946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60164.7 LOAD: AVG 0.330275 MAX 0.353946 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60164.7 LOAD: AVG 0.330275 MAX 0.349295 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60164.7 LDB: =============== DONE WITH MIGRATION ================ 60164.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44903500 -209.759 -20.5341 -109.703 -20.5341 -117.57 -232.191 -109.703 -232.191 -235.961 GPRESSURE: 44903500 -98.4047 -32.4348 -306.286 23.5683 -140.827 -140.796 85.5271 -168.13 -254.66 PRESSAVG: 44903500 3.26406 -11.3672 7.45221 -11.3672 -37.5664 57.1667 7.45221 57.1667 13.4675 GPRESSAVG: 44903500 2.51015 -11.3865 6.34741 -8.59019 -38.0924 57.7755 7.52482 58.1033 13.0964 TIMING: 44903500 CPU: 60164, 0.00974812/step Wall: 60164, 0.00974812/step, 13.8004 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44903500 1887.3492 10353.7355 6858.0057 98.6223 -81624.2236 652.3561 0.0000 0.0000 24366.6286 -37407.5262 309.6543 -61774.1548 -37241.2336 308.2627 -187.7635 -164.6303 351071.1833 -6.9449 -7.4953 PRESSURE: 44904000 94.267 -277.553 17.3263 -277.553 331.684 95.1467 17.3263 95.1467 -335.571 GPRESSURE: 44904000 241.618 -134.262 -40.381 -131.985 202.903 264.804 -54.9049 38.0937 -327.237 PRESSAVG: 44904000 8.85359 1.25347 -10.6394 1.25347 26.9923 -10.9023 -10.6394 -10.9023 -6.30232 GPRESSAVG: 44904000 7.74119 -0.23548 -9.26796 -0.152418 27.0975 -10.2361 -12.5208 -11.2241 -3.97809 TIMING: 44904000 CPU: 60168.9, 0.00963876/step Wall: 60168.9, 0.00963876/step, 13.6442 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44904000 1876.6167 10414.4746 6936.3373 91.5913 -81711.2595 711.3175 0.0000 0.0000 24505.9443 -37174.9779 311.4247 -61680.9222 -36991.0952 310.0701 30.1268 39.0946 349949.2465 9.8478 10.2869 PRESSURE: 44904500 473.132 139.961 -468.984 139.961 364.636 -191.126 -468.984 -191.126 -291.326 GPRESSURE: 44904500 442.265 70.5239 -457.945 0.0460434 377.928 -112.859 -439.336 -59.3808 -225.124 PRESSAVG: 44904500 -27.1352 9.87578 6.83995 9.87578 -24.9498 -6.90009 6.83995 -6.90009 -6.46067 GPRESSAVG: 44904500 -26.7374 11.5171 7.9356 9.91012 -25.0001 -6.84008 5.98468 -9.01436 -6.11127 TIMING: 44904500 CPU: 60173.7, 0.00963749/step Wall: 60173.7, 0.00963749/step, 13.6411 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44904500 1835.3877 10411.2128 6892.3820 85.7898 -81611.5907 746.9940 0.0000 0.0000 24562.0413 -37077.7831 312.1376 -61639.8244 -36897.6392 310.2508 182.1474 198.3565 350581.9769 -19.5153 -19.2829 LDB: ============= START OF LOAD BALANCING ============== 60179.8 LDB: ============== END OF LOAD BALANCING =============== 60179.8 LDB: =============== DONE WITH MIGRATION ================ 60179.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60180.1 LDB: Largest compute 2515 load 0.046567 is 14.1% of average load 0.330167 LDB: Average compute 0.012457 is 3.8% of average load 0.330167 LDB: TIME 60180.1 LOAD: AVG 0.330167 MAX 0.357705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60180.1 LOAD: AVG 0.330167 MAX 0.357705 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60180.1 LOAD: AVG 0.330167 MAX 0.348959 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60180.1 LDB: =============== DONE WITH MIGRATION ================ 60180.2 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 -61.3982 50.5506 -21.4501 50.5506 226.799 -183.73 -21.4501 -183.73 391.968 GPRESSURE: 44905000 -204.448 -50.9623 -146.047 96.0793 362.195 -150.826 -140.923 -141.867 465.906 PRESSAVG: 44905000 20.4548 -81.284 1.5058 -81.284 20.3961 -27.1352 1.5058 -27.1352 -29.645 GPRESSAVG: 44905000 20.888 -81.0907 0.943006 -80.6447 19.478 -27.6512 1.07398 -27.119 -29.219 TIMING: 44905000 CPU: 60178.6, 0.00976451/step Wall: 60178.6, 0.00976451/step, 13.8195 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44905000 1923.2060 10394.7742 6904.0227 97.4132 -81397.9962 746.3105 0.0000 0.0000 24357.6375 -36974.6321 309.5400 -61332.2696 -36794.4951 311.1174 185.7896 207.8844 350188.6329 3.7353 3.7156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44905000 PRESSURE: 44905500 -438.326 348.654 -4.00874 348.654 -51.5516 23.4362 -4.00874 23.4362 161.44 GPRESSURE: 44905500 -268.417 251.884 -89.9784 409.431 9.87729 -15.995 -96.1318 -33.7351 44.8736 PRESSAVG: 44905500 44.6498 -9.58909 10.0296 -9.58909 -72.7882 -18.4988 10.0296 -18.4988 0.862726 GPRESSAVG: 44905500 43.978 -7.79353 9.83121 -8.80789 -73.6349 -20.6101 10.395 -19.9116 0.49884 TIMING: 44905500 CPU: 60183.4, 0.0096495/step Wall: 60183.4, 0.0096495/step, 13.6554 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44905500 1900.7647 10365.3962 6938.6239 81.9086 -81650.1866 793.0914 0.0000 0.0000 24442.6648 -37127.7369 310.6206 -61570.4018 -36946.3379 309.9837 -109.4794 -71.2222 350059.3077 -9.0919 -9.7194 PRESSURE: 44906000 415.173 -10.2764 52.9687 -10.2764 94.136 -92.4993 52.9687 -92.4993 382.676 GPRESSURE: 44906000 353.153 -100.785 155.547 -153.959 49.6607 -234.199 5.13256 -126.33 543.139 PRESSAVG: 44906000 43.5792 -19.6199 10.0768 -19.6199 -51.2208 -66.6739 10.0768 -66.6739 -20.3972 GPRESSAVG: 44906000 43.4078 -23.0386 9.35868 -19.9311 -51.4835 -66.6416 10.5306 -67.5702 -17.3433 TIMING: 44906000 CPU: 60188.2, 0.00960352/step Wall: 60188.2, 0.00960352/step, 13.589 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44906000 1875.0140 10540.8144 6864.0192 85.6036 -81429.6570 736.3965 0.0000 0.0000 24474.2538 -36853.5554 311.0220 -61327.8093 -36680.0489 309.9887 297.3283 315.3177 350653.2944 -9.3463 -8.4730 PRESSURE: 44906500 -982.351 -139.846 -117.782 -139.846 579.239 -56.7758 -117.782 -56.7758 -101.562 GPRESSURE: 44906500 -739.63 -174.923 -97.2991 -90.282 511.777 -119.3 -129.022 -93.3647 -183.165 PRESSAVG: 44906500 20.6068 21.4188 36.8928 21.4188 -45.9531 -18.0212 36.8928 -18.0212 -5.17243 GPRESSAVG: 44906500 22.7605 23.1075 36.9581 21.4821 -46.9002 -17.556 35.8475 -17.3493 -6.65757 TIMING: 44906500 CPU: 60193, 0.00963076/step Wall: 60193, 0.00963076/step, 13.6262 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44906500 1877.1631 10402.9727 6953.8814 91.4333 -81330.0707 701.4087 0.0000 0.0000 24413.0443 -36890.1671 310.2441 -61303.2115 -36712.3029 310.1871 -168.2245 -137.0061 351568.4090 -10.1729 -10.2658 LDB: ============= START OF LOAD BALANCING ============== 60195.2 LDB: ============== END OF LOAD BALANCING =============== 60195.2 LDB: =============== DONE WITH MIGRATION ================ 60195.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60195.6 LDB: Largest compute 2522 load 0.045011 is 13.6% of average load 0.329759 LDB: Average compute 0.012437 is 3.8% of average load 0.329759 LDB: TIME 60195.6 LOAD: AVG 0.329759 MAX 0.352876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60195.6 LOAD: AVG 0.329759 MAX 0.352876 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60195.6 LOAD: AVG 0.329759 MAX 0.349202 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60195.6 LDB: =============== DONE WITH MIGRATION ================ 60195.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44907000 -467.122 2.5234 -161.63 2.5234 -186.701 274.635 -161.63 274.635 -172.58 GPRESSURE: 44907000 -341.281 64.5305 -65.0514 -103.211 -44.9899 199.63 -350.189 200.508 -339.959 PRESSAVG: 44907000 -27.8856 -23.3338 14.072 -23.3338 -10.0135 -36.3449 14.072 -36.3449 -19.4341 GPRESSAVG: 44907000 -27.1631 -22.2814 15.0429 -26.4818 -9.58194 -35.1187 14.984 -38.1261 -18.81 TIMING: 44907000 CPU: 60197.9, 0.00969812/step Wall: 60197.9, 0.00969812/step, 13.7201 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44907000 1915.0697 10407.8328 6922.5104 82.8276 -81272.2485 568.0086 0.0000 0.0000 24476.7089 -36899.2905 311.0532 -61375.9994 -36707.8742 311.7978 -275.4675 -242.0767 351089.4968 -19.1111 -18.5183 PRESSURE: 44907500 136.405 320.506 -350.116 320.506 582.039 104.59 -350.116 104.59 -142.224 GPRESSURE: 44907500 141.776 233.392 -373.66 335.238 523.842 212.689 -311.006 90.0881 -68.2518 PRESSAVG: 44907500 -8.29191 -21.4845 -0.457483 -21.4845 1.8884 -30.9262 -0.457483 -30.9262 3.73189 GPRESSAVG: 44907500 -8.75729 -23.5614 -0.915974 -21.6007 3.3091 -31.9537 -0.484806 -32.4533 3.83429 TIMING: 44907500 CPU: 60202.7, 0.00962747/step Wall: 60202.7, 0.00962747/step, 13.6189 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44907500 1937.1396 10509.8805 6958.5683 91.4453 -81507.8213 794.9615 0.0000 0.0000 24484.8287 -36730.9973 311.1564 -61215.8260 -36561.6877 311.6932 192.0733 199.1220 350233.8190 -0.8905 -0.5380 PRESSURE: 44908000 346.682 306.737 282.742 306.737 163.296 181.069 282.742 181.069 -230.54 GPRESSURE: 44908000 355.193 325.192 289.53 353.019 102.013 46.0402 219.108 2.72251 -134.829 PRESSAVG: 44908000 78.5318 -17.6112 -28.068 -17.6112 -54.5437 -26.419 -28.068 -26.419 11.8286 GPRESSAVG: 44908000 78.512 -18.5986 -26.6678 -18.3433 -53.3437 -24.3988 -32.0492 -25.398 10.9196 TIMING: 44908000 CPU: 60207.5, 0.00958771/step Wall: 60207.5, 0.00958771/step, 13.5613 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44908000 1908.5122 10373.2332 6894.5360 87.4821 -81521.7499 783.0194 0.0000 0.0000 24480.6118 -36994.3553 311.1028 -61474.9670 -36810.8442 310.5759 93.1460 107.4589 350942.4036 11.9389 12.0293 LDB: ============= START OF LOAD BALANCING ============== 60210.6 LDB: ============== END OF LOAD BALANCING =============== 60210.6 LDB: =============== DONE WITH MIGRATION ================ 60210.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60211 LDB: Largest compute 2523 load 0.046288 is 14.1% of average load 0.328228 LDB: Average compute 0.012432 is 3.8% of average load 0.328228 LDB: TIME 60211 LOAD: AVG 0.328228 MAX 0.347961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60211 LOAD: AVG 0.328228 MAX 0.347961 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60211 LOAD: AVG 0.328228 MAX 0.345299 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60211 LDB: =============== DONE WITH MIGRATION ================ 60211 Info: useSync: 1 useProxySync: 0 PRESSURE: 44908500 -308.268 -155.12 -367.867 -155.12 -304.574 -289.047 -367.867 -289.047 -331.167 GPRESSURE: 44908500 -116.425 -196.498 -469.586 -163.765 -323.163 -286.78 -290.505 -86.619 -472.104 PRESSAVG: 44908500 12.2213 -14.6207 -22.1583 -14.6207 -14.3698 -21.0087 -22.1583 -21.0087 8.14057 GPRESSAVG: 44908500 13.0856 -15.4476 -21.6916 -12.9353 -14.188 -22.8497 -23.0843 -21.6436 7.31745 TIMING: 44908500 CPU: 60212.2, 0.00955091/step Wall: 60212.2, 0.00955091/step, 13.5079 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44908500 1871.5926 10371.4631 6897.9887 96.9322 -81627.2577 795.5644 0.0000 0.0000 24196.6379 -37397.0788 307.4940 -61593.7167 -37214.3749 309.2987 -314.6697 -303.8974 352146.8698 1.9973 2.0717 PRESSURE: 44909000 -115.214 41.6935 -87.0184 41.6935 -110.862 -36.8367 -87.0184 -36.8367 -306.492 GPRESSURE: 44909000 -147.185 69.249 -6.80119 -47.8143 -2.15473 69.5336 -313.727 9.04277 -243.568 PRESSAVG: 44909000 39.9489 -66.395 -28.7387 -66.395 -60.5964 0.877103 -28.7387 0.877103 -4.61247 GPRESSAVG: 44909000 38.2801 -65.1137 -29.0453 -66.5273 -61.1433 2.12092 -29.5445 1.00104 -2.0999 TIMING: 44909000 CPU: 60217.1, 0.00962608/step Wall: 60217.1, 0.00962608/step, 13.6129 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44909000 1942.1179 10430.9102 6944.9898 100.6710 -81561.4005 653.9376 0.0000 0.0000 24401.0558 -37087.7182 310.0918 -61488.7740 -36911.3510 309.4479 -177.5230 -130.9693 351017.9706 -8.4200 -8.3210 PRESSURE: 44909500 -156.32 225.321 -331.809 225.321 297.139 -161.342 -331.809 -161.342 91.8514 GPRESSURE: 44909500 32.7555 224.016 -242.643 229.879 242.342 -117.125 -308.813 -154.075 46.2575 PRESSAVG: 44909500 -3.54698 -78.1386 -14.3656 -78.1386 -25.8213 7.2444 -14.3656 7.2444 -12.096 GPRESSAVG: 44909500 -2.25784 -77.4821 -14.2316 -79.0526 -23.2172 5.61811 -11.6525 9.10377 -13.5646 TIMING: 44909500 CPU: 60221.9, 0.00960807/step Wall: 60221.9, 0.00960807/step, 13.5861 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44909500 1875.2147 10480.8000 6945.6494 86.1063 -81774.3518 868.4876 0.0000 0.0000 24337.0166 -37181.0773 309.2780 -61518.0939 -37010.3596 308.9956 77.5567 107.1184 351704.2056 -13.8214 -13.0132 LDB: ============= START OF LOAD BALANCING ============== 60226 LDB: ============== END OF LOAD BALANCING =============== 60226 LDB: =============== DONE WITH MIGRATION ================ 60226 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60226.3 LDB: Largest compute 2514 load 0.045647 is 13.9% of average load 0.329579 LDB: Average compute 0.012414 is 3.8% of average load 0.329579 LDB: TIME 60226.3 LOAD: AVG 0.329579 MAX 0.359988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60226.3 LOAD: AVG 0.329579 MAX 0.359988 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60226.3 LOAD: AVG 0.329579 MAX 0.349132 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60226.3 LDB: =============== DONE WITH MIGRATION ================ 60226.3 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 53.4429 -486.016 142.759 -486.016 -564.843 -316.742 142.759 -316.742 -541.677 GPRESSURE: 44910000 -49.8234 -677.369 155.885 -364.958 -490.56 -319.137 127.038 -273.81 -462.532 PRESSAVG: 44910000 1.7067 -58.6363 20.2829 -58.6363 5.82136 -9.1711 20.2829 -9.1711 -1.45461 GPRESSAVG: 44910000 1.07988 -59.9685 20.0453 -56.7707 6.40985 -9.63373 19.6317 -8.8834 -0.775113 TIMING: 44910000 CPU: 60226.7, 0.00967411/step Wall: 60226.7, 0.00967411/step, 13.6781 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44910000 1913.8467 10447.8379 6897.2910 86.2407 -81137.7628 605.3258 0.0000 0.0000 24262.3583 -36924.8624 308.3292 -61187.2207 -36743.9137 309.7956 -351.0259 -334.3052 351686.3182 2.0245 2.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44910000 PRESSURE: 44910500 -88.3236 -110.694 41.1801 -110.694 390.681 -222.398 41.1801 -222.398 12.2771 GPRESSURE: 44910500 31.9937 -140.114 105.194 -241.927 402.07 -164.105 -17.8267 -93.0825 -70.5372 PRESSAVG: 44910500 3.03863 -61.927 -17.7374 -61.927 27.6976 -37.2307 -17.7374 -37.2307 -26.0918 GPRESSAVG: 44910500 1.06339 -62.0138 -19.5437 -62.6381 29.343 -36.0603 -19.7842 -37.0527 -25.9834 TIMING: 44910500 CPU: 60231.5, 0.00963929/step Wall: 60231.5, 0.00963929/step, 13.6275 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44910500 1864.3627 10472.1848 6881.2032 93.6158 -81504.4083 774.2198 0.0000 0.0000 24704.1728 -36714.6492 313.9438 -61418.8220 -36541.2419 310.5224 104.8781 121.1756 350257.9100 1.5481 1.4743 PRESSURE: 44911000 -629.286 96.442 -240.115 96.442 -298.107 34.1214 -240.115 34.1214 87.1136 GPRESSURE: 44911000 -410.206 -30.5977 -199.603 202.438 -468.906 19.1013 -252.592 55.2191 61.2605 PRESSAVG: 44911000 54.4269 -82.4784 -19.5784 -82.4784 -44.1666 11.4938 -19.5784 11.4938 3.79421 GPRESSAVG: 44911000 54.9379 -82.0617 -18.5398 -85.1156 -46.3842 11.1903 -19.1917 11.2094 4.47476 TIMING: 44911000 CPU: 60236.4, 0.00967341/step Wall: 60236.4, 0.00967342/step, 13.6744 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44911000 1870.4056 10466.2763 6941.8739 99.4110 -81354.0573 571.1900 0.0000 0.0000 24521.0523 -36883.8482 311.6167 -61404.9005 -36705.0660 311.4222 -280.0929 -272.6170 351045.7269 4.6848 4.3428 LDB: ============= START OF LOAD BALANCING ============== 60241.4 LDB: ============== END OF LOAD BALANCING =============== 60241.4 LDB: =============== DONE WITH MIGRATION ================ 60241.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60241.8 LDB: Largest compute 2523 load 0.041879 is 12.8% of average load 0.327382 LDB: Average compute 0.012384 is 3.8% of average load 0.327382 LDB: TIME 60241.8 LOAD: AVG 0.327382 MAX 0.352939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60241.8 LOAD: AVG 0.327382 MAX 0.352939 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60241.8 LOAD: AVG 0.327382 MAX 0.346788 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60241.8 LDB: =============== DONE WITH MIGRATION ================ 60241.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44911500 333.452 258.402 -34.9644 258.402 278.772 -279.633 -34.9644 -279.633 299.09 GPRESSURE: 44911500 532.274 291.166 5.2128 217.215 238.348 -298.401 -163.703 -216.962 202.078 PRESSAVG: 44911500 -29.6165 -19.8387 4.78061 -19.8387 -43.582 45.7917 4.78061 45.7917 7.74441 GPRESSAVG: 44911500 -30.4391 -20.4088 7.01614 -18.8976 -44.2908 44.9939 5.49839 44.43 8.62798 TIMING: 44911500 CPU: 60241.2, 0.00970837/step Wall: 60241.2, 0.00970837/step, 13.7225 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44911500 1899.3639 10410.8785 6904.6025 86.7554 -81444.7098 806.0354 0.0000 0.0000 24469.4814 -36867.5928 310.9614 -61337.0741 -36688.3093 310.7413 303.7714 324.2336 351425.7656 -21.8180 -22.0340 PRESSURE: 44912000 284.948 19.8222 -126.531 19.8222 729.382 -4.30526 -126.531 -4.30526 848.782 GPRESSURE: 44912000 233.244 -61.6635 26.4098 204.098 859.102 41.1213 -48.7416 -153.123 852.489 PRESSAVG: 44912000 -74.488 41.2138 6.21836 41.2138 70.9719 19.8406 6.21836 19.8406 -3.46853 GPRESSAVG: 44912000 -75.5349 41.4143 5.69835 43.4844 70.254 19.7777 6.6717 22.0595 -2.11965 TIMING: 44912000 CPU: 60246, 0.00966309/step Wall: 60246, 0.00966309/step, 13.6572 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44912000 1875.8639 10481.6428 6937.3788 97.9180 -81625.7625 910.0470 0.0000 0.0000 24444.6783 -36878.2336 310.6462 -61322.9120 -36697.2282 310.5344 621.0373 648.2784 351441.0526 -2.3282 -2.4668 PRESSURE: 44912500 82.5495 -74.5411 276.814 -74.5411 332.467 -287.483 276.814 -287.483 830.232 GPRESSURE: 44912500 152.401 -221.84 141.432 -78.7332 348.221 -301.282 293.834 -385.001 778.098 PRESSAVG: 44912500 -23.5032 35.4092 -12.6118 35.4092 43.2827 -33.3118 -12.6118 -33.3118 -5.18598 GPRESSAVG: 44912500 -25.0392 34.8919 -12.8513 36.6935 41.4122 -33.7586 -12.0806 -33.4482 -5.04657 TIMING: 44912500 CPU: 60250.9, 0.00971094/step Wall: 60250.9, 0.00971094/step, 13.7235 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44912500 1913.8005 10431.9966 6931.6615 92.1290 -81709.2109 693.6788 0.0000 0.0000 24339.7966 -37306.1478 309.3133 -61645.9444 -37141.2460 309.9192 415.0825 426.2398 349521.8737 4.8645 3.7755 LDB: ============= START OF LOAD BALANCING ============== 60256.9 LDB: ============== END OF LOAD BALANCING =============== 60256.9 LDB: =============== DONE WITH MIGRATION ================ 60256.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60257.3 LDB: Largest compute 2515 load 0.041882 is 12.7% of average load 0.329666 LDB: Average compute 0.012409 is 3.8% of average load 0.329666 LDB: TIME 60257.3 LOAD: AVG 0.329666 MAX 0.356611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60257.3 LOAD: AVG 0.329666 MAX 0.356611 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60257.3 LOAD: AVG 0.329666 MAX 0.349098 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60257.3 LDB: =============== DONE WITH MIGRATION ================ 60257.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44913000 1.02108 21.862 -119.585 21.862 157.195 -179.821 -119.585 -179.821 -291.34 GPRESSURE: 44913000 -192.726 212.542 -135.041 -81.2586 261.45 -215.241 -96.2509 -237.025 -182.133 PRESSAVG: 44913000 45.9526 3.24611 -25.364 3.24611 -4.09172 10.1252 -25.364 10.1252 5.80906 GPRESSAVG: 44913000 46.4841 4.08239 -24.9053 -0.0460286 -2.44242 10.1952 -24.161 9.12593 4.8878 TIMING: 44913000 CPU: 60255.7, 0.00970124/step Wall: 60255.7, 0.00970124/step, 13.7084 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44913000 1967.5480 10474.9691 6913.1370 101.5471 -81645.3098 896.3116 0.0000 0.0000 24325.9823 -36965.8149 309.1377 -61291.7972 -36793.6360 309.2284 -44.3745 -37.8031 351551.9530 15.8900 16.3098 PRESSURE: 44913500 -95.0153 -32.7801 125.837 -32.7801 -384.681 -329.437 125.837 -329.437 339.206 GPRESSURE: 44913500 -195.695 -14.5677 122.473 -22.0313 -84.5291 -203.446 119.262 -246.946 190.146 PRESSAVG: 44913500 3.71923 -23.5321 -1.56706 -23.5321 -31.4168 -32.9189 -1.56706 -32.9189 0.121901 GPRESSAVG: 44913500 1.96044 -26.0736 -0.38861 -21.542 -29.3643 -33.0592 -2.3987 -31.0477 0.412058 TIMING: 44913500 CPU: 60260.6, 0.0097073/step Wall: 60260.6, 0.0097073/step, 13.7156 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44913500 1938.5222 10434.0695 6925.8692 89.6447 -81418.8114 590.5649 0.0000 0.0000 24222.1906 -37217.9503 307.8188 -61440.1409 -37039.1654 309.7458 -46.8299 -30.0259 351879.5536 -9.1919 -8.9973 PRESSURE: 44914000 83.1527 139.188 -328.823 139.188 408.399 -98.2965 -328.823 -98.2965 441.755 GPRESSURE: 44914000 84.117 180.581 -265.751 233.25 373.481 -105.767 -208.767 -100.65 508.457 PRESSAVG: 44914000 44.3914 -5.70016 -15.9105 -5.70016 37.4887 -53.3991 -15.9105 -53.3991 -0.178562 GPRESSAVG: 44914000 43.0742 -5.37178 -15.2591 -4.88937 34.2338 -55.3153 -16.1706 -52.116 0.429736 TIMING: 44914000 CPU: 60265.4, 0.00969015/step Wall: 60265.4, 0.00969015/step, 13.69 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44914000 1884.3092 10459.8786 6859.6522 99.1711 -81326.1287 531.6976 0.0000 0.0000 24294.7790 -37196.6411 308.7412 -61491.4201 -37032.7069 309.5422 311.1022 322.0183 349951.0346 27.2339 25.9126 PRESSURE: 44914500 334.827 -111.262 -7.31442 -111.262 635.575 -51.9853 -7.31442 -51.9853 339.17 GPRESSURE: 44914500 358.807 5.155 107.614 -136.179 667.273 0.17205 45.7999 -136.397 256.294 PRESSAVG: 44914500 41.4049 -28.2415 55.1081 -28.2415 20.2668 -19.9059 55.1081 -19.9059 10.7347 GPRESSAVG: 44914500 40.6921 -29.2916 53.372 -29.2405 19.6456 -19.6433 53.9832 -21.5598 10.9948 TIMING: 44914500 CPU: 60270.3, 0.00972315/step Wall: 60270.3, 0.00972315/step, 13.7353 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44914500 1927.9714 10358.9169 6872.3427 93.7389 -81626.4457 769.0265 0.0000 0.0000 24412.1823 -37192.2668 310.2332 -61604.4492 -37016.6976 310.2256 436.5241 427.4579 350092.3336 24.1355 23.7775 LDB: ============= START OF LOAD BALANCING ============== 60272.5 LDB: ============== END OF LOAD BALANCING =============== 60272.5 LDB: =============== DONE WITH MIGRATION ================ 60272.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60272.9 LDB: Largest compute 77 load 0.045372 is 13.8% of average load 0.329410 LDB: Average compute 0.012445 is 3.8% of average load 0.329410 LDB: TIME 60272.9 LOAD: AVG 0.32941 MAX 0.349197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60272.9 LOAD: AVG 0.32941 MAX 0.349197 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60272.9 LOAD: AVG 0.32941 MAX 0.348304 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60272.9 LDB: =============== DONE WITH MIGRATION ================ 60272.9 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 336.772 -77.3218 -0.0803474 -77.3218 -245.565 248.038 -0.0803475 248.038 392.772 GPRESSURE: 44915000 423.451 -50.1188 32.7071 -110.273 -143.997 382.685 201.96 88.19 276.328 PRESSAVG: 44915000 -30.4379 -18.7655 8.95664 -18.7655 -8.50111 -32.0489 8.95664 -32.0489 -11.59 GPRESSAVG: 44915000 -30.4205 -17.414 9.51408 -18.2703 -8.95598 -32.1606 9.26299 -32.8991 -12.4991 TIMING: 44915000 CPU: 60275.2, 0.00971576/step Wall: 60275.2, 0.00971576/step, 13.7235 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44915000 1882.0954 10431.3173 6869.6423 92.4351 -81319.6333 715.1159 0.0000 0.0000 24359.6255 -36969.4019 309.5653 -61329.0273 -36790.8429 310.1340 161.3263 185.2608 351607.9589 -16.8430 -17.2918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44915000 PRESSURE: 44915500 -42.3198 76.5874 113.899 76.5874 -385.662 68.4431 113.899 68.4431 -531.152 GPRESSURE: 44915500 174.843 248.099 65.9637 27.4264 -415.454 118.638 -92.8102 157.448 -637.308 PRESSAVG: 44915500 17.581 -16.0338 -35.6472 -16.0338 -37.6641 3.22813 -35.6472 3.22813 46.468 GPRESSAVG: 44915500 15.926 -18.6326 -37.5249 -14.1368 -37.2582 4.1341 -35.6913 4.72259 45.4469 TIMING: 44915500 CPU: 60280.1, 0.0097812/step Wall: 60280.1, 0.0097812/step, 13.8146 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44915500 1921.6965 10555.4656 6919.5274 87.1034 -81279.4029 461.0149 0.0000 0.0000 24300.0402 -37034.5548 308.8081 -61334.5950 -36860.0236 310.2817 -319.7111 -292.6397 350517.0624 8.7950 8.0382 PRESSURE: 44916000 -423.868 -178.113 -210.472 -178.113 -336.851 33.6772 -210.472 33.6772 341.882 GPRESSURE: 44916000 -322.853 -217.231 -229.692 -101.978 -228.256 83.9105 -242.096 123.347 247.897 PRESSAVG: 44916000 2.67004 -43.9163 -67.8604 -43.9163 32.2855 -51.2293 -67.8604 -51.2293 20.0706 GPRESSAVG: 44916000 3.14225 -41.9726 -67.3681 -46.4998 33.3669 -50.7933 -66.1172 -52.9322 20.1571 TIMING: 44916000 CPU: 60284.9, 0.00970853/step Wall: 60284.9, 0.00970853/step, 13.7106 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44916000 1936.1377 10445.6731 6897.7325 91.7243 -81622.0503 758.0496 0.0000 0.0000 24465.5984 -37027.1346 310.9120 -61492.7331 -36847.2755 311.4917 -139.6124 -101.0710 350351.1415 18.3420 18.8888 LDB: ============= START OF LOAD BALANCING ============== 60288.1 LDB: ============== END OF LOAD BALANCING =============== 60288.1 LDB: =============== DONE WITH MIGRATION ================ 60288.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60288.4 LDB: Largest compute 2523 load 0.043180 is 13.1% of average load 0.330738 LDB: Average compute 0.012471 is 3.8% of average load 0.330738 LDB: TIME 60288.4 LOAD: AVG 0.330738 MAX 0.353859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60288.4 LOAD: AVG 0.330738 MAX 0.353859 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60288.4 LOAD: AVG 0.330738 MAX 0.350332 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60288.5 LDB: =============== DONE WITH MIGRATION ================ 60288.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44916500 -407.996 35.1098 72.9525 35.1098 -745.887 -61.1877 72.9525 -61.1877 272.764 GPRESSURE: 44916500 -382.344 -33.6533 31.1623 188.492 -755.443 -1.08544 -214.092 -190.497 272.28 PRESSAVG: 44916500 2.59448 7.02964 8.57883 7.02964 17.0139 -58.202 8.57883 -58.202 -33.991 GPRESSAVG: 44916500 4.5214 6.42751 7.68561 9.95701 16.8887 -59.5238 9.22775 -58.702 -33.8312 TIMING: 44916500 CPU: 60289.7, 0.00965931/step Wall: 60289.7, 0.00965931/step, 13.6398 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44916500 1844.6755 10564.6323 6855.5133 90.3686 -81631.7058 566.3526 0.0000 0.0000 24473.9944 -37236.1690 311.0187 -61710.1634 -37066.8548 310.9405 -293.7064 -288.5024 351171.4654 -4.7942 -4.1404 PRESSURE: 44917000 275.476 -161.243 -84.8462 -161.243 302.058 -164.83 -84.8462 -164.83 -722.454 GPRESSURE: 44917000 371.028 -86.5598 -100.001 -279.825 398.613 -36.1635 -102.567 -73.9332 -856.263 PRESSAVG: 44917000 5.14957 18.8425 -67.1695 18.8425 -39.873 -4.2932 -67.1695 -4.2932 29.6592 GPRESSAVG: 44917000 6.27104 21.1919 -67.2896 17.9143 -41.0889 -3.11074 -66.6558 -5.87359 29.9357 TIMING: 44917000 CPU: 60294.5, 0.00962488/step Wall: 60294.5, 0.00962488/step, 13.5898 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44917000 1945.7451 10340.1649 6871.8286 106.7793 -81492.8025 605.0098 0.0000 0.0000 24431.1197 -37192.1551 310.4738 -61623.2748 -37015.6922 309.8667 -48.3068 -28.8737 351284.8353 -1.6881 -1.6274 PRESSURE: 44917500 -224.893 37.2038 101.57 37.2038 197.919 322.428 101.57 322.428 449.062 GPRESSURE: 44917500 -154.647 148.945 -21.5268 -94.0149 156.675 231.284 71.1163 222.686 470.924 PRESSAVG: 44917500 -56.1911 -27.0662 -51.4698 -27.0662 -18.6969 58.2106 -51.4698 58.2106 -26.3636 GPRESSAVG: 44917500 -55.6813 -26.6017 -49.8012 -27.2864 -19.4646 55.9923 -50.8804 61.0875 -26.2069 TIMING: 44917500 CPU: 60299.4, 0.00969073/step Wall: 60299.4, 0.00969073/step, 13.6814 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44917500 1922.8895 10441.2728 6895.7658 92.7034 -81401.2361 569.7468 0.0000 0.0000 24358.2984 -37120.5594 309.5484 -61478.8577 -36945.7417 309.0872 140.6960 157.6506 352283.8830 -33.7505 -33.7843 LDB: ============= START OF LOAD BALANCING ============== 60303.5 LDB: ============== END OF LOAD BALANCING =============== 60303.5 LDB: =============== DONE WITH MIGRATION ================ 60303.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60303.9 LDB: Largest compute 2514 load 0.042314 is 12.9% of average load 0.328353 LDB: Average compute 0.012430 is 3.8% of average load 0.328353 LDB: TIME 60303.9 LOAD: AVG 0.328353 MAX 0.35451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60303.9 LOAD: AVG 0.328353 MAX 0.35451 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60303.9 LOAD: AVG 0.328353 MAX 0.346822 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60303.9 LDB: =============== DONE WITH MIGRATION ================ 60303.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44918000 97.0373 426.337 -100.737 426.337 -554.067 -62.6751 -100.737 -62.6751 -637.672 GPRESSURE: 44918000 -11.5395 328.479 -45.223 233.582 -485.228 -104.783 -81.1681 -46.5484 -594.322 PRESSAVG: 44918000 52.4813 -26.9372 -16.1385 -26.9372 -84.5486 20.1878 -16.1385 20.1878 -27.0062 GPRESSAVG: 44918000 52.0127 -25.5143 -17.5921 -26.5696 -83.6894 21.4771 -17.6229 19.8621 -27.1553 TIMING: 44918000 CPU: 60304.3, 0.00972857/step Wall: 60304.3, 0.00972857/step, 13.7335 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44918000 1900.9888 10487.7575 6851.0369 90.4610 -81200.9974 518.7180 0.0000 0.0000 24348.2061 -37003.8291 309.4202 -61352.0351 -36826.6060 309.1046 -364.9006 -363.6964 352310.9521 -19.6912 -19.6107 PRESSURE: 44918500 -26.756 308.728 -8.46935 308.728 -487.669 64.2085 -8.46935 64.2085 325.219 GPRESSURE: 44918500 -56.0961 167.231 0.165383 255.557 -332.24 99.1489 -115.498 -4.01431 292.645 PRESSAVG: 44918500 58.4994 39.9576 -64.205 39.9576 -30.2871 39.5874 -64.205 39.5874 7.78177 GPRESSAVG: 44918500 60.3455 38.5562 -65.2179 41.3542 -31.3496 39.9847 -63.7036 39.8237 7.54999 TIMING: 44918500 CPU: 60309.1, 0.00969276/step Wall: 60309.1, 0.00969276/step, 13.6816 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44918500 1895.2095 10430.8172 6847.7176 90.4250 -81447.0886 566.2850 0.0000 0.0000 24289.0755 -37327.5587 308.6687 -61616.6343 -37145.6253 310.3573 -63.0687 -31.8969 349602.2957 11.9980 12.1820 PRESSURE: 44919000 -152.298 9.1377 12.2313 9.1377 142.223 426.542 12.2313 426.542 -157.241 GPRESSURE: 44919000 -49.3647 18.4127 37.1268 -11.4136 235.665 520.251 -174.012 491.135 -255.786 PRESSAVG: 44919000 22.3227 4.90121 -37.4849 4.90121 40.4055 44.1169 -37.4849 44.1169 18.9445 GPRESSAVG: 44919000 24.3629 6.26924 -36.6337 1.65599 41.2674 44.0181 -37.5728 43.7226 17.7252 TIMING: 44919000 CPU: 60314, 0.00974769/step Wall: 60314, 0.00974769/step, 13.7578 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44919000 1893.8515 10380.3578 6873.5488 93.5522 -81685.7988 617.8373 0.0000 0.0000 24533.3079 -37293.3432 311.7725 -61826.6512 -37117.8077 309.6123 -55.7720 -23.1620 349849.6103 27.2243 27.7852 LDB: ============= START OF LOAD BALANCING ============== 60319.1 LDB: ============== END OF LOAD BALANCING =============== 60319.1 LDB: =============== DONE WITH MIGRATION ================ 60319.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60319.5 LDB: Largest compute 2522 load 0.043385 is 13.2% of average load 0.329377 LDB: Average compute 0.012487 is 3.8% of average load 0.329377 LDB: TIME 60319.5 LOAD: AVG 0.329377 MAX 0.361005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60319.5 LOAD: AVG 0.329377 MAX 0.361005 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60319.5 LOAD: AVG 0.329377 MAX 0.348634 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60319.5 LDB: =============== DONE WITH MIGRATION ================ 60319.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44919500 -236.041 -575.979 69.3169 -575.979 -636.694 1.80585 69.3169 1.80585 -128.92 GPRESSURE: 44919500 -193.387 -489.793 149.416 -500.379 -465.43 -41.0492 60.7137 -1.21125 -261.657 PRESSAVG: 44919500 62.3432 -54.7896 -54.0073 -54.7896 -40.1455 9.47182 -54.0073 9.47182 1.59078 GPRESSAVG: 44919500 61.1633 -53.3893 -54.3528 -52.7887 -40.2746 9.86329 -53.5006 9.10094 1.17001 TIMING: 44919500 CPU: 60318.9, 0.00980736/step Wall: 60318.9, 0.00980736/step, 13.8406 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44919500 1904.8951 10375.7650 6830.6491 89.5572 -81273.9968 474.6945 0.0000 0.0000 24340.1877 -37258.2481 309.3183 -61598.4358 -37077.5523 308.9617 -333.8850 -306.8249 350677.4838 7.9295 7.3529 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 -395.267 -232.721 137.453 -232.721 419.628 47.1636 137.453 47.1636 -515.384 GPRESSURE: 44920000 -130.398 -230.806 375.536 -141.452 308.756 105.359 157.101 -117.498 -523.687 PRESSAVG: 44920000 -17.1409 0.967347 26.6609 0.967347 -47.0895 69.4248 26.6609 69.4248 -6.68376 GPRESSAVG: 44920000 -16.3658 1.30012 25.3861 0.0990851 -48.309 69.451 25.6942 70.4311 -6.73779 TIMING: 44920000 CPU: 60323.7, 0.00967985/step Wall: 60323.7, 0.00967985/step, 13.6593 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44920000 1971.3260 10425.9048 6920.0188 91.9729 -81423.0512 602.0326 0.0000 0.0000 24440.6371 -36971.1591 310.5948 -61411.7961 -36785.8396 310.0473 -163.6743 -115.1098 349847.5810 -23.6381 -23.8042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44920000 PRESSURE: 44920500 -290.079 20.2855 -78.9282 20.2855 152.546 107.259 -78.9282 107.259 -39.7552 GPRESSURE: 44920500 -128.568 153.488 -12.8305 73.5576 37.0714 84.93 -50.784 -68.077 -74.883 PRESSAVG: 44920500 1.46937 35.8777 -35.892 35.8777 -0.884926 29.82 -35.892 29.82 -3.59149 GPRESSAVG: 44920500 0.695034 35.6365 -36.5093 35.4257 -1.81971 27.6731 -33.7443 27.8523 -3.55877 TIMING: 44920500 CPU: 60328.6, 0.00983188/step Wall: 60328.6, 0.00983188/step, 13.8725 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44920500 1901.3968 10414.6238 6942.6462 104.0510 -81222.4407 478.8426 0.0000 0.0000 24300.6994 -37080.1808 308.8165 -61380.8802 -36895.5291 310.7102 -59.0960 -55.4600 350133.0506 -1.0023 -1.5611 LDB: ============= START OF LOAD BALANCING ============== 60334.7 LDB: ============== END OF LOAD BALANCING =============== 60334.7 LDB: =============== DONE WITH MIGRATION ================ 60334.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60335.1 LDB: Largest compute 2504 load 0.044161 is 13.4% of average load 0.329733 LDB: Average compute 0.012471 is 3.8% of average load 0.329733 LDB: TIME 60335.1 LOAD: AVG 0.329733 MAX 0.357769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60335.1 LOAD: AVG 0.329733 MAX 0.357769 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60335.1 LOAD: AVG 0.329733 MAX 0.348343 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60335.1 LDB: =============== DONE WITH MIGRATION ================ 60335.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44921000 446.763 243.322 -148.35 243.322 20.1836 99.5641 -148.35 99.5641 406.907 GPRESSURE: 44921000 493.815 0.91337 -166.638 282.436 3.79038 171.656 -95.7778 270.811 414.729 PRESSAVG: 44921000 4.26152 42.2165 25.5959 42.2165 -12.668 59.1178 25.5959 59.1178 22.0556 GPRESSAVG: 44921000 6.60636 43.1167 28.0635 43.6572 -12.0043 59.7763 24.7169 60.9134 22.634 TIMING: 44921000 CPU: 60333.5, 0.00976147/step Wall: 60333.5, 0.00976147/step, 13.7718 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44921000 1884.8072 10502.7697 6898.7104 92.6585 -81621.7141 710.5269 0.0000 0.0000 24482.7193 -37049.5222 311.1296 -61532.2415 -36867.4698 309.9588 291.2846 304.1117 350629.0904 4.5497 5.7454 PRESSURE: 44921500 76.3478 -91.7025 23.9989 -91.7025 248.751 -114.238 23.9989 -114.238 -2.83276 GPRESSURE: 44921500 138.251 7.35413 20.3966 -52.0169 133.213 -121.428 -134.136 -182.706 104.935 PRESSAVG: 44921500 77.2823 24.2199 8.53298 24.2199 -40.351 77.2697 8.53298 77.2697 7.57036 GPRESSAVG: 44921500 79.5015 23.8864 6.36588 23.2767 -41.1896 74.4671 8.87538 76.5346 7.90328 TIMING: 44921500 CPU: 60338.3, 0.00964219/step Wall: 60338.3, 0.00964219/step, 13.6022 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44921500 1930.8187 10452.2578 6848.7375 90.8403 -81467.2793 671.5251 0.0000 0.0000 24546.5311 -36926.5689 311.9405 -61473.1000 -36751.4640 311.5138 107.4220 125.4663 349636.1562 14.8339 15.4051 PRESSURE: 44922000 413.933 270.206 484.545 270.206 397.677 282.777 484.545 282.777 -125.952 GPRESSURE: 44922000 283.663 233.092 371.091 295.716 441.907 315.553 599.152 217.154 43.3074 PRESSAVG: 44922000 116.11 59.6968 8.43684 59.6968 -42.3404 45.4474 8.43684 45.4474 14.2342 GPRESSAVG: 44922000 114.376 60.7314 9.16745 60.8472 -41.4799 44.4249 6.08751 45.1091 14.7065 TIMING: 44922000 CPU: 60343.2, 0.00967365/step Wall: 60343.2, 0.00967365/step, 13.6452 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44922000 1938.3906 10498.8516 6863.1661 81.1962 -81795.6774 783.2814 0.0000 0.0000 24518.7582 -37112.0333 311.5876 -61630.7915 -36937.5822 310.7600 228.5526 256.2924 349585.6948 29.3346 29.2008 PRESSURE: 44922500 328.666 -226.183 -74.9149 -226.183 -411.902 -135.64 -74.9149 -135.64 -130.141 GPRESSURE: 44922500 236.019 -110.689 -236.321 -261.414 -325.379 14.9691 -81.6798 -223.091 -25.9669 PRESSAVG: 44922500 42.906 -46.7852 55.0294 -46.7852 4.43748 35.0007 55.0294 35.0007 16.8969 GPRESSAVG: 44922500 42.5327 -48.1826 53.9725 -46.3864 3.15441 32.5788 53.2157 35.9376 16.7184 TIMING: 44922500 CPU: 60348, 0.00969918/step Wall: 60348, 0.00969918/step, 13.6799 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44922500 1908.4321 10550.6270 6909.6060 91.7826 -81347.7062 662.0248 0.0000 0.0000 24506.2889 -36718.9447 311.4291 -61225.2336 -36530.5798 311.0043 -71.1257 -38.4424 351363.5834 21.4135 20.8018 LDB: ============= START OF LOAD BALANCING ============== 60350.2 LDB: ============== END OF LOAD BALANCING =============== 60350.2 LDB: =============== DONE WITH MIGRATION ================ 60350.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60350.6 LDB: Largest compute 95 load 0.043856 is 13.4% of average load 0.328435 LDB: Average compute 0.012425 is 3.8% of average load 0.328435 LDB: TIME 60350.6 LOAD: AVG 0.328435 MAX 0.352565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60350.6 LOAD: AVG 0.328435 MAX 0.352565 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60350.6 LOAD: AVG 0.328435 MAX 0.347852 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60350.6 LDB: =============== DONE WITH MIGRATION ================ 60350.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44923000 389.574 251.403 66.5098 251.403 -241.283 449.677 66.5098 449.677 3.04449 GPRESSURE: 44923000 292.352 278.843 -34.8101 278.575 -245.36 303.922 88.7176 282.838 123.294 PRESSAVG: 44923000 0.361395 -30.0483 -37.3924 -30.0483 -10.34 16.5769 -37.3924 16.5769 0.802972 GPRESSAVG: 44923000 -0.740219 -30.1275 -37.4588 -30.3406 -9.61227 19.4843 -35.1089 15.5111 0.275594 TIMING: 44923000 CPU: 60352.9, 0.00973476/step Wall: 60352.9, 0.00973476/step, 13.7287 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44923000 1902.0068 10444.8643 6857.7230 92.2201 -81205.9679 567.6302 0.0000 0.0000 24488.0845 -36853.4390 311.1978 -61341.5236 -36671.4873 310.5002 50.4454 56.7623 350821.7604 -3.0586 -3.3590 PRESSURE: 44923500 365.294 -136.956 -159.21 -136.956 234.796 -310.445 -159.21 -310.445 -393.548 GPRESSURE: 44923500 356.984 -94.8607 -0.822399 -3.90926 185.275 -379.875 -70.525 -144.563 -342.211 PRESSAVG: 44923500 9.60547 17.8447 7.89087 17.8447 -95.1329 59.0041 7.89087 59.0041 11.8845 GPRESSAVG: 44923500 10.6554 17.1552 5.85276 16.3399 -92.7853 58.8095 9.24446 58.5863 12.6502 TIMING: 44923500 CPU: 60357.7, 0.0096787/step Wall: 60357.7, 0.0096787/step, 13.6483 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44923500 1926.6998 10482.6589 6866.0004 85.7546 -81490.9010 630.2596 0.0000 0.0000 24386.9334 -37112.5942 309.9123 -61499.5276 -36946.4756 310.0940 68.8477 66.6828 349804.3969 -24.5476 -23.1599 PRESSURE: 44924000 624.998 -111.71 10.7923 -111.71 120.771 257.888 10.7923 257.888 -94.2706 GPRESSURE: 44924000 551.438 -153.159 15.4221 -278.15 219.792 241.697 -72.9977 176.717 -3.19558 PRESSAVG: 44924000 28.8318 -61.2681 -60.7255 -61.2681 -19.4762 -1.93924 -60.7255 -1.93924 -4.70832 GPRESSAVG: 44924000 27.006 -62.5254 -59.1712 -61.9066 -20.0412 -1.27676 -59.8441 -0.678835 -2.7382 TIMING: 44924000 CPU: 60362.6, 0.00975321/step Wall: 60362.6, 0.00975321/step, 13.752 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44924000 1953.3921 10455.3671 6899.3700 96.7571 -81810.0960 975.2071 0.0000 0.0000 24655.5895 -36774.4130 313.3264 -61430.0026 -36594.6599 310.4331 217.1659 256.0114 349281.1172 1.5491 1.4089 LDB: ============= START OF LOAD BALANCING ============== 60365.8 LDB: ============== END OF LOAD BALANCING =============== 60365.8 LDB: =============== DONE WITH MIGRATION ================ 60365.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60366.2 LDB: Largest compute 2463 load 0.042786 is 13.0% of average load 0.329484 LDB: Average compute 0.012445 is 3.8% of average load 0.329484 LDB: TIME 60366.2 LOAD: AVG 0.329484 MAX 0.360729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60366.2 LOAD: AVG 0.329484 MAX 0.360729 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60366.2 LOAD: AVG 0.329484 MAX 0.348905 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60366.2 LDB: =============== DONE WITH MIGRATION ================ 60366.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44924500 -61.4307 -150.827 187.782 -150.827 -315.359 356.037 187.782 356.037 -134.777 GPRESSURE: 44924500 58.651 -112.372 50.8074 -126.326 -317.661 232.389 87.2765 354.525 -130.13 PRESSAVG: 44924500 60.6463 -26.5091 -34.7761 -26.5091 -55.7798 32.3151 -34.7761 32.3151 -14.1934 GPRESSAVG: 44924500 61.5772 -26.8688 -35.1892 -25.5567 -56.1874 31.6776 -36.5262 33.2123 -13.0915 TIMING: 44924500 CPU: 60367.5, 0.00969671/step Wall: 60367.5, 0.00969671/step, 13.671 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44924500 1891.4949 10449.8530 6891.1203 98.4407 -81295.1718 634.6072 0.0000 0.0000 24539.6446 -36790.0111 311.8530 -61329.6558 -36608.5184 311.6945 -170.5222 -129.7135 351774.1951 -3.1090 -2.5672 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 -444.733 -107.782 -360.195 -107.782 187.748 95.2643 -360.195 95.2643 255.703 GPRESSURE: 44925000 -184.603 -39.4613 -380.423 -41.0512 70.6155 64.1323 -329.431 141.763 246.748 PRESSAVG: 44925000 40.1 -47.1573 35.1974 -47.1573 -10.3258 39.2643 35.1974 39.2643 13.1024 GPRESSAVG: 44925000 40.4023 -46.9307 34.567 -46.235 -10.7599 38.578 32.8865 39.5659 12.9857 TIMING: 44925000 CPU: 60372.3, 0.00976117/step Wall: 60372.3, 0.00976117/step, 13.7605 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44925000 1963.7006 10451.9952 6865.8345 99.4814 -81116.8810 427.9416 0.0000 0.0000 24595.0681 -36712.8596 312.5573 -61307.9277 -36541.1195 311.2573 -0.4273 44.2536 350206.6887 14.2922 14.2093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44925000 PRESSURE: 44925500 -283.666 46.4315 -270.076 46.4315 -229.796 238.293 -270.076 238.293 -142.936 GPRESSURE: 44925500 -193.383 -67.9742 -300.822 77.1404 -149.827 268.232 -339.53 116.073 -255.501 PRESSAVG: 44925500 -23.426 -34.9189 -25.5053 -34.9189 25.2533 -52.4263 -25.5053 -52.4263 35.4718 GPRESSAVG: 44925500 -23.3343 -33.2603 -23.5564 -35.783 26.1135 -51.6566 -24.688 -53.7881 34.3247 TIMING: 44925500 CPU: 60377.2, 0.00982009/step Wall: 60377.2, 0.00982009/step, 13.8422 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44925500 1894.1822 10411.6222 6876.3895 97.0116 -81229.9132 429.8523 0.0000 0.0000 24355.6917 -37165.1636 309.5153 -61520.8553 -36984.4181 310.9962 -218.7994 -199.5702 350759.9010 12.4330 12.3679 LDB: ============= START OF LOAD BALANCING ============== 60381.4 LDB: ============== END OF LOAD BALANCING =============== 60381.4 LDB: =============== DONE WITH MIGRATION ================ 60381.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60381.8 LDB: Largest compute 2503 load 0.041587 is 12.5% of average load 0.331906 LDB: Average compute 0.012478 is 3.8% of average load 0.331906 LDB: TIME 60381.8 LOAD: AVG 0.331906 MAX 0.353841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60381.8 LOAD: AVG 0.331906 MAX 0.353841 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60381.8 LOAD: AVG 0.331906 MAX 0.351469 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60381.8 LDB: =============== DONE WITH MIGRATION ================ 60381.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44926000 -691.202 -408.623 203.384 -408.623 -423.434 143.108 203.384 143.108 355.413 GPRESSURE: 44926000 -568.069 -295.5 328.601 -256.145 -529.72 45.1706 200.572 -7.34799 470.108 PRESSAVG: 44926000 -76.4466 -44.2113 -30.1889 -44.2113 21.168 22.5556 -30.1889 22.5556 -6.8476 GPRESSAVG: 44926000 -76.1996 -45.9418 -29.9317 -44.4152 19.8125 23.2138 -28.4944 21.5067 -7.22604 TIMING: 44926000 CPU: 60382.1, 0.00977275/step Wall: 60382.1, 0.00977275/step, 13.7742 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44926000 1910.1520 10427.4762 6826.7693 101.8242 -81470.3609 582.9229 0.0000 0.0000 24351.3760 -37269.8403 309.4605 -61621.2163 -37107.1443 309.0378 -253.0745 -209.2269 350740.3928 -20.7087 -21.2044 PRESSURE: 44926500 -277.007 -22.5629 -242.677 -22.5629 -202.933 -81.6016 -242.677 -81.6016 -377.509 GPRESSURE: 44926500 -289.773 102.97 -176.396 -129.49 -258.991 -102.276 -78.4059 -14.3386 -333.071 PRESSAVG: 44926500 23.6115 -66.8522 -46.9583 -66.8522 -24.4677 -24.6695 -46.9583 -24.6695 -12.2164 GPRESSAVG: 44926500 23.5147 -66.0016 -48.1767 -66.5319 -23.3434 -24.7723 -47.1982 -24.3839 -11.923 TIMING: 44926500 CPU: 60387, 0.00971028/step Wall: 60387, 0.00971028/step, 13.6847 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44926500 1935.6399 10483.7905 6902.8990 99.7624 -81395.4837 590.0020 0.0000 0.0000 24572.0758 -36811.3140 312.2651 -61383.3898 -36625.9611 310.3896 -285.8164 -293.9448 351525.4424 -4.3575 -3.9173 PRESSURE: 44927000 65.5119 -10.7048 44.0969 -10.7048 31.6761 -20.1707 44.0969 -20.1707 -44.7421 GPRESSURE: 44927000 21.2632 -71.373 51.7587 57.4018 125.966 11.6451 17.7449 -213.805 -55.1887 PRESSAVG: 44927000 39.824 -26.1663 24.4461 -26.1663 -30.3143 -35.6885 24.4461 -35.6885 -2.42075 GPRESSAVG: 44927000 40.3491 -26.8494 23.6587 -24.3599 -30.994 -34.8236 25.3795 -36.2582 -3.17062 TIMING: 44927000 CPU: 60391.9, 0.00972921/step Wall: 60391.9, 0.00972921/step, 13.7101 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44927000 1924.5077 10483.8927 6871.2653 87.9646 -81569.4209 861.2269 0.0000 0.0000 24522.9628 -36817.6009 311.6410 -61340.5637 -36641.8599 311.8563 17.4820 30.6801 351686.7652 2.3630 2.0615 LDB: ============= START OF LOAD BALANCING ============== 60396.9 LDB: ============== END OF LOAD BALANCING =============== 60396.9 LDB: =============== DONE WITH MIGRATION ================ 60396.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60397.3 LDB: Largest compute 2522 load 0.044809 is 13.6% of average load 0.328755 LDB: Average compute 0.012430 is 3.8% of average load 0.328755 LDB: TIME 60397.3 LOAD: AVG 0.328755 MAX 0.351908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60397.3 LOAD: AVG 0.328755 MAX 0.351908 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60397.3 LOAD: AVG 0.328755 MAX 0.34757 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60397.3 LDB: =============== DONE WITH MIGRATION ================ 60397.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44927500 -447.838 -196.375 -188.81 -196.375 100.686 224.563 -188.81 224.563 -106.515 GPRESSURE: 44927500 -426.191 -55.5277 -261.4 -335.678 86.5596 120.769 -153.805 213.081 -76.1901 PRESSAVG: 44927500 26.5508 -36.7534 11.9542 -36.7534 -3.18972 21.4843 11.9542 21.4843 -5.86171 GPRESSAVG: 44927500 26.717 -34.8743 11.5655 -40.4113 -4.18338 21.8456 10.0435 20.9459 -7.1519 TIMING: 44927500 CPU: 60396.7, 0.0096815/step Wall: 60396.7, 0.0096815/step, 13.6415 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44927500 1945.6309 10656.0363 6896.0348 94.8162 -81362.3139 612.8131 0.0000 0.0000 24427.7278 -36729.2549 310.4307 -61156.9826 -36552.0923 311.2818 -151.2225 -138.6070 351756.0261 5.8331 5.1272 PRESSURE: 44928000 19.6799 -120.598 -82.4523 -120.598 124.454 153.08 -82.4523 153.08 130.102 GPRESSURE: 44928000 46.5467 -25.9087 -58.1166 -55.6968 140.758 108.717 -115.864 133.05 168.629 PRESSAVG: 44928000 -1.0693 -39.8823 33.018 -39.8823 30.1746 12.7409 33.018 12.7409 2.24313 GPRESSAVG: 44928000 1.00676 -39.8427 34.0324 -38.4069 28.4785 11.2558 33.9147 12.7035 1.38198 TIMING: 44928000 CPU: 60401.6, 0.00972313/step Wall: 60401.6, 0.00972313/step, 13.6988 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44928000 1920.2866 10413.4235 6900.5909 83.6659 -81108.7515 516.2367 0.0000 0.0000 24429.6846 -36844.8632 310.4556 -61274.5478 -36661.3946 311.4430 91.4120 118.6446 351051.6482 10.4495 10.2891 PRESSURE: 44928500 8.44277 -372.228 45.188 -372.228 33.8553 31.9979 45.188 31.9979 -214.284 GPRESSURE: 44928500 115.568 -322.403 75.3828 -341.029 33.6102 54.6614 62.3209 -10.5473 -174.092 PRESSAVG: 44928500 -28.6292 -50.5538 6.84683 -50.5538 16.799 -8.70531 6.84683 -8.70531 -3.46418 GPRESSAVG: 44928500 -29.9917 -51.3399 6.84585 -48.9806 15.8253 -8.84559 5.46552 -6.89997 -1.95107 TIMING: 44928500 CPU: 60406.4, 0.00971448/step Wall: 60406.4, 0.00971448/step, 13.6853 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44928500 1928.4773 10435.6735 6910.3334 87.1275 -81241.6556 564.9689 0.0000 0.0000 24424.9337 -36890.1414 310.3952 -61315.0751 -36717.7675 311.0603 -57.3287 -8.3046 350558.9745 -5.0981 -5.3725 LDB: ============= START OF LOAD BALANCING ============== 60412.5 LDB: ============== END OF LOAD BALANCING =============== 60412.5 LDB: =============== DONE WITH MIGRATION ================ 60412.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60412.9 LDB: Largest compute 98 load 0.044172 is 13.3% of average load 0.331133 LDB: Average compute 0.012467 is 3.8% of average load 0.331133 LDB: TIME 60412.9 LOAD: AVG 0.331133 MAX 0.35996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60412.9 LOAD: AVG 0.331133 MAX 0.35996 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60412.9 LOAD: AVG 0.331133 MAX 0.350247 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60412.9 LDB: =============== DONE WITH MIGRATION ================ 60412.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44929000 424.203 -139.79 149.957 -139.79 243.572 -574.08 149.957 -574.08 5.29961 GPRESSURE: 44929000 516.346 -378.885 5.21971 -39.1836 271.563 -552.473 141.222 -390.792 -45.894 PRESSAVG: 44929000 15.1527 10.2992 45.8323 10.2992 -51.409 16.6441 45.8323 16.6441 -16.6556 GPRESSAVG: 44929000 14.3487 8.80404 44.4191 11.4491 -51.0827 16.8503 48.3365 16.9049 -18.4137 TIMING: 44929000 CPU: 60411.3, 0.0097335/step Wall: 60411.3, 0.0097335/step, 13.7107 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44929000 1874.4429 10366.2305 6948.7122 83.5165 -81530.8228 857.2418 0.0000 0.0000 24522.4594 -36878.2195 311.6346 -61400.6790 -36701.4377 311.0504 224.3581 247.3382 350044.8341 -17.6373 -18.3826 PRESSURE: 44929500 -139.831 192.104 184.697 192.104 311.937 205.946 184.697 205.946 12.789 GPRESSURE: 44929500 26.3301 199.908 180.374 -0.558208 252.468 167.232 62.4759 191.137 -21.4301 PRESSAVG: 44929500 39.5587 43.073 39.3423 43.073 -6.50058 95.5793 39.3423 95.5793 -28.5847 GPRESSAVG: 44929500 40.0279 42.7492 39.0475 41.7293 -7.34602 95.6711 37.9572 94.9208 -28.5896 TIMING: 44929500 CPU: 60416.2, 0.00976004/step Wall: 60416.2, 0.00976004/step, 13.7468 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44929500 1931.7458 10521.8242 6910.4620 89.3861 -81688.0337 698.7346 0.0000 0.0000 24378.4091 -37157.4719 309.8040 -61535.8810 -36981.6905 311.0682 61.6315 85.7892 349025.9954 1.4911 1.3641 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 570.434 -403.967 -247.898 -403.967 303.788 71.4533 -247.898 71.4533 78.4631 GPRESSURE: 44930000 602.488 -509.99 -223.388 -282.364 254.543 31.418 -329.545 191.768 150.48 PRESSAVG: 44930000 52.7654 0.881723 -13.0976 0.881723 -67.3386 41.3245 -13.0976 41.3245 11.3701 GPRESSAVG: 44930000 54.6628 2.75192 -11.6263 2.77657 -68.7891 40.4436 -12.0345 41.9367 10.752 TIMING: 44930000 CPU: 60421.1, 0.00982689/step Wall: 60421.1, 0.00982689/step, 13.8395 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44930000 1885.0487 10420.9409 6901.2330 87.6409 -81532.0474 722.6759 0.0000 0.0000 24495.8156 -37018.6923 311.2960 -61514.5079 -36834.8758 311.1128 317.5616 335.8370 349938.4916 -1.0677 -1.1247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44930000 PRESSURE: 44930500 -316.632 -53.2239 172.309 -53.2239 136.602 -309.617 172.309 -309.617 621.998 GPRESSURE: 44930500 -196.662 37.155 193.032 -127.745 212.055 -108.53 89.679 -144.44 485.232 PRESSAVG: 44930500 -3.30409 -24.5887 34.3605 -24.5887 -17.7015 -35.2366 34.3605 -35.2366 -6.32932 GPRESSAVG: 44930500 -3.03017 -25.3248 32.8182 -23.597 -18.6394 -35.8563 35.1296 -35.4476 -5.25657 TIMING: 44930500 CPU: 60426, 0.00979775/step Wall: 60426, 0.00979775/step, 13.7971 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44930500 1924.1550 10213.5118 6897.4647 98.0061 -81498.5001 726.6661 0.0000 0.0000 24337.4927 -37301.2037 309.2840 -61638.6964 -37114.9072 309.5872 147.3228 166.8747 351310.7304 -9.1116 -8.9754 LDB: ============= START OF LOAD BALANCING ============== 60428.2 LDB: ============== END OF LOAD BALANCING =============== 60428.2 LDB: =============== DONE WITH MIGRATION ================ 60428.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60428.6 LDB: Largest compute 98 load 0.044662 is 13.6% of average load 0.329193 LDB: Average compute 0.012439 is 3.8% of average load 0.329193 LDB: TIME 60428.6 LOAD: AVG 0.329193 MAX 0.363473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60428.6 LOAD: AVG 0.329193 MAX 0.363473 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60428.6 LOAD: AVG 0.329193 MAX 0.348369 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60428.6 LDB: =============== DONE WITH MIGRATION ================ 60428.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44931000 -566.728 139.041 156.291 139.041 71.4035 117.083 156.291 117.083 206.715 GPRESSURE: 44931000 -449.132 38.3408 197.747 -41.4898 116.964 149.744 64.9102 176.694 82.8687 PRESSAVG: 44931000 -49.182 -53.112 38.6784 -53.112 18.1495 -59.3003 38.6784 -59.3003 13.5211 GPRESSAVG: 44931000 -51.2582 -51.7215 39.3349 -53.2734 17.2211 -60.5548 37.8891 -62.0409 13.4434 TIMING: 44931000 CPU: 60430.8, 0.00975407/step Wall: 60430.8, 0.00975407/step, 13.7343 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44931000 1962.7357 10391.7080 6915.6805 96.5154 -81574.7428 791.3927 0.0000 0.0000 24308.7361 -37107.9745 308.9186 -61416.7106 -36932.3937 310.1211 -96.2033 -83.0997 349604.9560 -5.8371 -6.8646 PRESSURE: 44931500 -306.008 -183.981 -22.5803 -183.981 -568.733 243.699 -22.5803 243.699 -391.905 GPRESSURE: 44931500 -179.161 -85.1635 63.0618 -308.694 -558.765 259.429 -43.8028 214.494 -464.343 PRESSAVG: 44931500 16.8635 -32.7217 -35.3271 -32.7217 -44.6939 -28.9281 -35.3271 -28.9281 -3.61064 GPRESSAVG: 44931500 18.2863 -31.4045 -34.4289 -33.2617 -43.8156 -28.0451 -35.9014 -28.5429 -3.69641 TIMING: 44931500 CPU: 60435.7, 0.00974104/step Wall: 60435.7, 0.00974104/step, 13.7146 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44931500 1864.8782 10486.0417 6877.4195 94.7983 -81058.6562 412.6825 0.0000 0.0000 24218.9925 -37103.8435 307.7781 -61322.8360 -36939.3054 309.9591 -422.2156 -400.7563 351310.9224 -10.4804 -9.7419 PRESSURE: 44932000 -164.957 -159.029 191.092 -159.029 -264.155 82.8933 191.092 82.8933 -68.3377 GPRESSURE: 44932000 -24.8954 -151.793 85.5319 -93.2216 -330.618 50.2366 20.2627 130.43 -36.4996 PRESSAVG: 44932000 25.2948 3.4139 9.71102 3.4139 -30.301 -53.064 9.71102 -53.064 -8.81083 GPRESSAVG: 44932000 25.3327 2.40091 9.75699 5.20208 -31.5918 -52.3941 9.69839 -51.0844 -7.44362 TIMING: 44932000 CPU: 60440.6, 0.00966143/step Wall: 60440.6, 0.00966143/step, 13.6011 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44932000 1954.3832 10402.6217 6920.3451 99.7060 -81324.1812 680.0956 0.0000 0.0000 24465.8257 -36801.2040 310.9149 -61267.0297 -36612.8171 310.8099 -165.8168 -130.6711 350802.1406 -4.6057 -4.5676 LDB: ============= START OF LOAD BALANCING ============== 60443.7 LDB: ============== END OF LOAD BALANCING =============== 60443.7 LDB: =============== DONE WITH MIGRATION ================ 60443.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60444.1 LDB: Largest compute 98 load 0.045427 is 13.8% of average load 0.329689 LDB: Average compute 0.012428 is 3.8% of average load 0.329689 LDB: TIME 60444.1 LOAD: AVG 0.329689 MAX 0.356638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60444.1 LOAD: AVG 0.329689 MAX 0.356638 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60444.1 LOAD: AVG 0.329689 MAX 0.349123 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60444.1 LDB: =============== DONE WITH MIGRATION ================ 60444.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44932500 23.9531 50.5128 10.11 50.5128 33.4742 487.87 10.11 487.87 280.843 GPRESSURE: 44932500 65.8642 144.276 72.4014 -75.1375 88.7608 445.823 162.077 307.04 242.287 PRESSAVG: 44932500 31.2124 -65.2572 29.1165 -65.2572 -0.525416 -17.2892 29.1165 -17.2892 -25.4728 GPRESSAVG: 44932500 30.8203 -66.2395 30.3078 -67.3405 0.519925 -16.2454 28.9437 -16.8954 -24.564 TIMING: 44932500 CPU: 60445.4, 0.0096774/step Wall: 60445.4, 0.0096774/step, 13.6223 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44932500 1992.6795 10567.6824 6903.5605 91.0359 -81565.6046 603.1465 0.0000 0.0000 24461.4750 -36946.0249 310.8596 -61407.4999 -36783.3954 310.7147 112.7566 132.3039 350094.0790 1.7380 2.2588 PRESSURE: 44933000 -583.278 178.58 53.6234 178.58 -304.93 219.586 53.6234 219.586 33.0417 GPRESSURE: 44933000 -499.908 21.1303 75.8726 92.028 -348.868 254.489 -7.03355 126.826 30.5594 PRESSAVG: 44933000 -22.1378 -32.5799 26.3 -32.5799 -12.6435 -31.9978 26.3 -31.9978 -4.96892 GPRESSAVG: 44933000 -21.4489 -31.8418 26.5367 -29.6887 -13.5844 -32.6577 26.9899 -30.1651 -4.60362 TIMING: 44933000 CPU: 60450.3, 0.00976406/step Wall: 60450.3, 0.00976405/step, 13.7429 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44933000 1927.9094 10385.0806 6879.9075 85.7215 -81485.4268 655.0936 0.0000 0.0000 24315.6673 -37236.0470 309.0067 -61551.7143 -37056.0914 310.4806 -285.0556 -272.7389 352323.8289 -13.2501 -13.2123 PRESSURE: 44933500 -431.638 -114.592 -182.326 -114.592 276.199 131.757 -182.326 131.757 -224.707 GPRESSURE: 44933500 -334.554 -184.218 -74.5764 -163.556 228.117 75.4359 -199.564 48.7972 -205.863 PRESSAVG: 44933500 -21.2054 -12.8545 -30.6529 -12.8545 15.1956 65.9925 -30.6529 65.9925 28.9298 GPRESSAVG: 44933500 -22.9129 -12.9817 -30.7567 -15.1261 15.0215 65.6176 -32.34 65.5187 29.0716 TIMING: 44933500 CPU: 60455.1, 0.00973361/step Wall: 60455.1, 0.00973362/step, 13.6987 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44933500 1964.3638 10432.9140 6895.6493 84.0237 -81603.7589 590.5203 0.0000 0.0000 24547.6338 -37088.6540 311.9545 -61636.2878 -36918.8119 310.1172 -126.7155 -104.1000 349416.9513 7.6400 7.0600 LDB: ============= START OF LOAD BALANCING ============== 60459.3 LDB: ============== END OF LOAD BALANCING =============== 60459.3 LDB: =============== DONE WITH MIGRATION ================ 60459.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60459.7 LDB: Largest compute 98 load 0.042716 is 12.9% of average load 0.330362 LDB: Average compute 0.012502 is 3.8% of average load 0.330362 LDB: TIME 60459.7 LOAD: AVG 0.330362 MAX 0.35496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60459.7 LOAD: AVG 0.330362 MAX 0.35496 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60459.7 LOAD: AVG 0.330362 MAX 0.348722 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60459.7 LDB: =============== DONE WITH MIGRATION ================ 60459.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44934000 49.9962 -159.371 -59.138 -159.371 30.5406 -219.402 -59.138 -219.402 329.79 GPRESSURE: 44934000 46.8115 106.13 -9.16317 -303.757 -41.518 -88.8889 -128.976 -104.968 440.333 PRESSAVG: 44934000 -30.0712 -41.7834 -21.3418 -41.7834 53.2301 16.2641 -21.3418 16.2641 28.1676 GPRESSAVG: 44934000 -29.244 -40.6709 -23.1676 -41.4227 53.5826 16.9444 -20.7197 16.4791 27.0909 TIMING: 44934000 CPU: 60460, 0.00977747/step Wall: 60460, 0.00977747/step, 13.7591 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44934000 1887.0410 10488.1490 6896.8945 92.7558 -81441.2552 542.5311 0.0000 0.0000 24353.6566 -37180.2272 309.4894 -61533.8837 -37001.0340 310.0445 136.7757 148.5423 349885.1287 17.1088 17.1431 PRESSURE: 44934500 -544.916 -11.0699 111.896 -11.0699 -838.902 -132.405 111.896 -132.405 -202.697 GPRESSURE: 44934500 -518.493 64.4789 80.5202 32.4823 -742.791 -70.1048 63.3119 -157.157 -246.233 PRESSAVG: 44934500 -24.6503 -75.5089 -41.1327 -75.5089 -11.3404 -26.6539 -41.1327 -26.6539 13.4618 GPRESSAVG: 44934500 -23.9787 -76.9022 -44.5793 -76.2715 -12.3087 -27.721 -42.9617 -26.3431 14.3777 TIMING: 44934500 CPU: 60464.9, 0.00973517/step Wall: 60464.9, 0.00973517/step, 13.6982 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44934500 1903.4505 10415.3619 6892.2830 90.2405 -81391.2097 468.5188 0.0000 0.0000 24334.4117 -37286.9433 309.2449 -61621.3550 -37115.8912 309.3263 -528.8387 -502.5056 350016.6579 -7.5096 -7.3032 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 456.653 -111.177 -354.657 -111.177 -624.255 -298.74 -354.657 -298.74 193.309 GPRESSURE: 44935000 204.987 -199.815 -422.028 47.5104 -391.95 -275.326 -433.82 -104.102 231.969 PRESSAVG: 44935000 33.2797 -20.6548 -11.2494 -20.6548 37.1541 18.0856 -11.2494 18.0856 6.27589 GPRESSAVG: 44935000 33.4669 -20.241 -11.6093 -19.0249 37.1787 19.9251 -11.6343 18.8767 6.17852 TIMING: 44935000 CPU: 60469.8, 0.0097793/step Wall: 60469.8, 0.0097793/step, 13.7589 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44935000 1922.7899 10522.9571 6898.9222 97.7864 -81508.2114 684.9150 0.0000 0.0000 24450.6016 -36930.2391 310.7214 -61380.8407 -36741.7062 311.3842 8.5688 15.0020 350209.3266 25.5699 25.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44935000 LDB: ============= START OF LOAD BALANCING ============== 60474.9 LDB: ============== END OF LOAD BALANCING =============== 60474.9 LDB: =============== DONE WITH MIGRATION ================ 60474.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60475.3 LDB: Largest compute 98 load 0.043127 is 13.1% of average load 0.329683 LDB: Average compute 0.012496 is 3.8% of average load 0.329683 LDB: TIME 60475.3 LOAD: AVG 0.329683 MAX 0.354598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60475.3 LOAD: AVG 0.329683 MAX 0.354598 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60475.3 LOAD: AVG 0.329683 MAX 0.348657 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60475.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60475.3 PRESSURE: 44935500 -408.908 -106.711 224.252 -106.711 -71.4546 394.075 224.252 394.075 -362.895 GPRESSURE: 44935500 -451.07 1.04272 183.37 -162.619 66.6073 344.763 201.688 377.126 -316.141 PRESSAVG: 44935500 -16.516 7.05598 -16.1775 7.05598 26.8187 -26.205 -16.1775 -26.205 25.3381 GPRESSAVG: 44935500 -17.0742 7.60221 -14.9305 5.58759 25.5167 -27.889 -15.5769 -26.6003 26.1193 TIMING: 44935500 CPU: 60474.7, 0.00973954/step Wall: 60474.7, 0.00973954/step, 13.7016 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44935500 1871.1028 10376.0092 6966.4657 87.1364 -81297.7211 523.4344 0.0000 0.0000 24329.5544 -37144.0182 309.1831 -61473.5726 -36956.5780 310.4221 -281.0859 -233.5346 350843.4968 11.8802 11.5206 PRESSURE: 44936000 28.164 -107.476 348.959 -107.476 205.325 139.401 348.959 139.401 -397.974 GPRESSURE: 44936000 105.2 33.1514 268.013 60.8733 94.4707 -41.2418 447.248 -24.9895 -260.637 PRESSAVG: 44936000 -102.612 -28.4501 -19.8961 -28.4501 79.321 65.9861 -19.8961 65.9861 0.798698 GPRESSAVG: 44936000 -102.537 -25.5873 -18.9921 -27.9092 79.1912 65.3196 -20.0958 63.6136 1.88261 TIMING: 44936000 CPU: 60479.5, 0.00968124/step Wall: 60479.5, 0.00968124/step, 13.6183 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44936000 1863.9662 10487.4369 6872.7226 89.6704 -81465.0622 572.6467 0.0000 0.0000 24369.6101 -37209.0093 309.6922 -61578.6194 -37032.1715 309.3881 -54.8283 -20.3222 350440.4056 -7.4974 -7.1542 PRESSURE: 44936500 110.383 422.667 108.934 422.667 -37.6744 -355.454 108.934 -355.454 -84.8729 GPRESSURE: 44936500 79.3282 463.766 194.942 187.094 7.80481 -323.453 124.048 -149.53 -37.8617 PRESSAVG: 44936500 1.47233 -23.9325 -18.2816 -23.9325 4.03333 16.1934 -18.2816 16.1934 -10.0268 GPRESSAVG: 44936500 1.3915 -25.3467 -18.1728 -21.8301 4.34397 16.0218 -17.3828 14.7264 -9.4854 TIMING: 44936500 CPU: 60484.3, 0.00965697/step Wall: 60484.3, 0.00965697/step, 13.5828 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44936500 1955.6018 10418.9468 6920.7237 88.7660 -81344.8809 537.3670 0.0000 0.0000 24386.0386 -37037.4370 309.9010 -61423.4755 -36851.2837 309.6751 -4.0549 16.4238 351382.0451 -1.5071 -1.2500 LDB: ============= START OF LOAD BALANCING ============== 60490.4 LDB: ============== END OF LOAD BALANCING =============== 60490.4 LDB: =============== DONE WITH MIGRATION ================ 60490.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60490.8 LDB: Largest compute 98 load 0.043847 is 13.3% of average load 0.330011 LDB: Average compute 0.012421 is 3.8% of average load 0.330011 LDB: TIME 60490.8 LOAD: AVG 0.330011 MAX 0.355696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60490.8 LOAD: AVG 0.330011 MAX 0.355696 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60490.8 LOAD: AVG 0.330011 MAX 0.34935 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60490.8 LDB: =============== DONE WITH MIGRATION ================ 60490.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44937000 757.263 -103.924 179.467 -103.924 473.8 269.64 179.467 269.64 541.326 GPRESSURE: 44937000 706.349 -63.7781 92.5998 -15.2116 515.022 365.832 112.529 220.841 558.476 PRESSAVG: 44937000 -23.1757 3.18517 30.1387 3.18517 56.7281 -90.7196 30.1387 -90.7196 2.71669 GPRESSAVG: 44937000 -23.5906 3.41776 29.725 2.1726 57.6446 -90.9484 31.1908 -88.5305 3.65241 TIMING: 44937000 CPU: 60489.2, 0.00977581/step Wall: 60489.2, 0.00977581/step, 13.7486 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44937000 1907.4752 10460.1944 6883.8466 79.1756 -81713.2552 814.1562 0.0000 0.0000 24395.2447 -37173.1625 310.0179 -61568.4072 -36989.6181 309.7651 590.7962 593.2821 349951.1101 12.0897 12.5688 PRESSURE: 44937500 612.683 50.8693 153.44 50.8693 587.611 144.476 153.44 144.476 228.226 GPRESSURE: 44937500 660.217 328.294 54.4151 -114.558 430.808 41.8677 146.746 316.878 346.988 PRESSAVG: 44937500 38.9178 14.5576 1.94775 14.5576 -63.0032 7.37568 1.94775 7.37568 17.319 GPRESSAVG: 44937500 36.7748 14.1011 2.17682 13.0922 -61.2211 8.02175 1.07404 8.16823 15.4861 TIMING: 44937500 CPU: 60494.1, 0.00974011/step Wall: 60494.1, 0.00974011/step, 13.697 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44937500 1902.5257 10547.6290 6910.1796 95.8536 -81684.5521 866.4003 0.0000 0.0000 24358.4725 -37003.4915 309.5506 -61361.9639 -36828.7995 310.4154 476.1734 479.3378 349954.0951 -2.2555 -2.9867 PRESSURE: 44938000 78.796 -30.4519 -278.529 -30.4519 223.656 385.52 -278.529 385.52 295.698 GPRESSURE: 44938000 -32.4868 -38.7915 -189.897 -103.244 249.097 319.122 -396.815 205.891 462.315 PRESSAVG: 44938000 -35.5035 14.7367 0.443342 14.7367 30.8195 -12.9537 0.443342 -12.9537 21.1457 GPRESSAVG: 44938000 -37.8631 15.8949 1.35225 14.4782 29.5333 -13.7637 -0.090028 -14.7424 22.891 TIMING: 44938000 CPU: 60499, 0.0097761/step Wall: 60499, 0.0097761/step, 13.7463 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44938000 1918.7987 10544.7689 6931.2969 90.8334 -81406.6730 635.8553 0.0000 0.0000 24350.7664 -36934.3534 309.4527 -61285.1197 -36760.0959 311.0062 199.3833 226.3085 351503.7925 5.4872 4.8537 PRESSURE: 44938500 280.499 244.177 -278.266 244.177 855.472 -163.902 -278.266 -163.902 90.8177 GPRESSURE: 44938500 362.767 99.3289 -175.008 184.984 874.16 -180.002 -340.948 -252.199 31.5401 PRESSAVG: 44938500 5.5296 -32.4179 -48.479 -32.4179 51.1512 45.7976 -48.479 45.7976 -1.00847 GPRESSAVG: 44938500 4.48232 -32.3834 -49.1154 -32.5777 50.8842 45.7517 -48.8141 46.5251 -1.91789 TIMING: 44938500 CPU: 60503.8, 0.00968347/step Wall: 60503.8, 0.00968347/step, 13.6147 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44938500 1928.8983 10485.8347 6853.6227 86.0668 -81544.9059 783.3099 0.0000 0.0000 24534.1878 -36872.9858 311.7837 -61407.1736 -36702.0450 310.9701 408.9298 422.8226 350093.9501 18.5575 17.8162 LDB: ============= START OF LOAD BALANCING ============== 60506 LDB: ============== END OF LOAD BALANCING =============== 60506 LDB: =============== DONE WITH MIGRATION ================ 60506 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60506.4 LDB: Largest compute 2515 load 0.045057 is 13.7% of average load 0.329988 LDB: Average compute 0.012478 is 3.8% of average load 0.329988 LDB: TIME 60506.4 LOAD: AVG 0.329988 MAX 0.352898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60506.4 LOAD: AVG 0.329988 MAX 0.352898 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60506.4 LOAD: AVG 0.329988 MAX 0.349346 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60506.4 LDB: =============== DONE WITH MIGRATION ================ 60506.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44939000 279.716 -350.955 -365.189 -350.955 39.9366 -281.521 -365.189 -281.521 143.631 GPRESSURE: 44939000 192.839 -318.247 -398.713 -269.667 99.081 -322.053 -295.284 -141.486 277.877 PRESSAVG: 44939000 -27.4294 -3.60198 -47.216 -3.60198 62.0339 7.43079 -47.216 7.43079 0.356484 GPRESSAVG: 44939000 -26.5719 -3.20239 -47.5654 -2.91757 60.6105 6.72852 -46.399 6.57962 -1.62587 TIMING: 44939000 CPU: 60508.7, 0.00976703/step Wall: 60508.7, 0.00976703/step, 13.7308 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44939000 1884.4096 10474.8625 6904.6392 84.7627 -81634.8136 785.5770 0.0000 0.0000 24434.0942 -37066.4684 310.5116 -61500.5626 -36892.3787 309.8915 154.4276 189.9323 350294.5150 11.6537 10.8043 PRESSURE: 44939500 278.372 -97.889 -426.21 -97.889 -8.39994 -220.213 -426.21 -220.213 199.245 GPRESSURE: 44939500 254.705 59.5391 -487.583 10.2673 69.9845 -301.35 -188.933 -285.358 227.3 PRESSAVG: 44939500 -60.2 -1.79945 4.83657 -1.79945 17.7274 -27.4585 4.83657 -27.4585 -3.30053 GPRESSAVG: 44939500 -62.8804 -0.193647 6.62677 -2.15527 17.7319 -27.2686 3.59738 -27.9832 -2.70549 TIMING: 44939500 CPU: 60513.5, 0.00967691/step Wall: 60513.5, 0.00967691/step, 13.6028 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44939500 1856.1836 10363.7401 6878.2500 90.2431 -81547.9470 650.8659 0.0000 0.0000 24485.3437 -37223.3207 311.1629 -61708.6643 -37044.9951 309.9346 156.4058 183.9967 351154.3322 -15.2577 -15.9513 WRITING COORDINATES TO DCD FILE AT STEP 44940000 WRITING COORDINATES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44940000 -194.138 -95.8388 272.105 -95.8388 602.469 -57.6226 272.105 -57.6226 337.987 GPRESSURE: 44940000 -102.671 -27.7415 190.608 -105.286 701.947 118.92 400.249 15.7419 231.682 PRESSAVG: 44940000 -72.1388 -41.2038 -39.2271 -41.2038 73.4332 -11.5493 -39.2271 -11.5493 44.353 GPRESSAVG: 44940000 -73.3807 -42.5653 -37.9041 -39.8471 75.4618 -12.184 -38.0393 -12.266 45.248 TIMING: 44940000 CPU: 60518.4, 0.00970204/step Wall: 60518.4, 0.00970204/step, 13.6368 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44940000 1875.2126 10353.0880 6917.3023 94.1886 -81385.5134 571.4991 0.0000 0.0000 24416.2062 -37158.0166 310.2843 -61574.2228 -36975.4601 310.0103 248.7730 276.9863 349980.3324 15.2158 15.7764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44940000 WRITING VELOCITIES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 60521.5 LDB: ============== END OF LOAD BALANCING =============== 60521.5 LDB: =============== DONE WITH MIGRATION ================ 60521.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60521.9 LDB: Largest compute 107 load 0.045184 is 13.7% of average load 0.328746 LDB: Average compute 0.012445 is 3.8% of average load 0.328746 LDB: TIME 60521.9 LOAD: AVG 0.328746 MAX 0.355207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60521.9 LOAD: AVG 0.328746 MAX 0.355207 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60521.9 LOAD: AVG 0.328746 MAX 0.34823 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60521.9 LDB: =============== DONE WITH MIGRATION ================ 60521.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44940500 464.863 40.175 205.038 40.175 437.461 -207.521 205.038 -207.521 351.032 GPRESSURE: 44940500 596.052 32.0076 157.977 148.64 308.631 -132.042 70.9562 -176.848 369.837 PRESSAVG: 44940500 -50.7187 -47.4626 -0.00467856 -47.4626 24.8279 -19.1248 -0.00467859 -19.1248 -22.7957 GPRESSAVG: 44940500 -50.4612 -47.4213 -0.777779 -47.9741 25.3112 -19.7723 -0.00232126 -17.0753 -22.9718 TIMING: 44940500 CPU: 60523.2, 0.00970401/step Wall: 60523.2, 0.00970401/step, 13.6382 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44940500 1922.4209 10572.3304 6908.1891 86.2652 -81764.8244 831.9892 0.0000 0.0000 24343.8409 -37099.7887 309.3647 -61443.6297 -36922.4607 309.7715 417.7854 424.8400 348946.5528 -16.2288 -16.0406 PRESSURE: 44941000 -193.2 -94.1665 -47.0423 -94.1665 -61.7582 -288.725 -47.0423 -288.725 -57.648 GPRESSURE: 44941000 -210.628 -40.0523 196.416 -90.3257 56.657 -284.51 -5.85501 -222.035 -112.382 PRESSAVG: 44941000 14.2419 29.2611 -6.43079 29.2611 -49.2038 -17.6519 -6.43079 -17.6519 -0.764853 GPRESSAVG: 44941000 12.3563 30.2817 -4.65998 30.124 -48.5053 -12.9959 -5.20841 -19.7156 -2.81807 TIMING: 44941000 CPU: 60528.1, 0.00963525/step Wall: 60528.1, 0.00963525/step, 13.5402 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44941000 1916.2885 10647.7697 6883.2138 78.8958 -81395.4277 524.2041 0.0000 0.0000 24425.6094 -36919.4464 310.4038 -61345.0558 -36748.9856 311.2990 -104.2019 -88.7844 352569.2508 -11.9089 -12.9890 PRESSURE: 44941500 14.7623 425.355 -271.063 425.355 -676.567 132.395 -271.063 132.395 -236.036 GPRESSURE: 44941500 -24.0634 374.156 -104.403 399.182 -579.406 64.0091 -132.197 275.786 -215.43 PRESSAVG: 44941500 -32.9712 -31.6763 -7.77608 -31.6763 23.8312 44.3543 -7.77608 44.3543 19.2023 GPRESSAVG: 44941500 -30.8213 -34.4407 -8.43 -29.2574 24.0179 42.1784 -7.1188 45.2703 20.3376 TIMING: 44941500 CPU: 60532.8, 0.0095476/step Wall: 60532.8, 0.0095476/step, 13.4157 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44941500 1944.9373 10442.2738 6926.5948 95.5260 -81606.9539 472.3355 0.0000 0.0000 24590.5224 -37134.7642 312.4996 -61725.2866 -36949.3916 310.6338 -299.2801 -272.9665 350240.4224 3.3541 4.5114 LDB: ============= START OF LOAD BALANCING ============== 60536.9 LDB: ============== END OF LOAD BALANCING =============== 60536.9 LDB: =============== DONE WITH MIGRATION ================ 60536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60537.3 LDB: Largest compute 77 load 0.045767 is 13.9% of average load 0.329859 LDB: Average compute 0.012386 is 3.8% of average load 0.329859 LDB: TIME 60537.3 LOAD: AVG 0.329859 MAX 0.36299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60537.3 LOAD: AVG 0.329859 MAX 0.36299 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60537.3 LOAD: AVG 0.329859 MAX 0.349228 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60537.3 LDB: =============== DONE WITH MIGRATION ================ 60537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44942000 257.061 247.724 -191.936 247.724 351.655 -195.662 -191.936 -195.662 227.216 GPRESSURE: 44942000 424.675 277.73 -195.204 227.229 273.907 -300.154 -158.707 -244.412 162.726 PRESSAVG: 44942000 -65.76 -41.095 0.414543 -41.095 60.296 -57.632 0.414543 -57.632 -12.2963 GPRESSAVG: 44942000 -67.3361 -40.1469 -0.460741 -41.742 61.5453 -57.874 -0.102884 -59.2313 -15.2739 TIMING: 44942000 CPU: 60537.7, 0.00964843/step Wall: 60537.7, 0.00964843/step, 13.556 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44942000 1905.2669 10494.4012 6880.1347 87.0035 -81545.5546 606.5878 0.0000 0.0000 24467.1027 -37105.0578 310.9311 -61572.1605 -36933.2606 310.4956 278.6441 287.1026 350369.6049 -5.9201 -7.0216 PRESSURE: 44942500 -179.531 -312.106 189.163 -312.106 -377.473 361.807 189.163 361.807 -342.331 GPRESSURE: 44942500 -259.519 -122.411 42.6132 -229.624 -335.247 395.71 140.943 356.965 -257.13 PRESSAVG: 44942500 -26.6304 -33.1118 30.8856 -33.1118 51.6169 5.74118 30.8856 5.74118 4.73495 GPRESSAVG: 44942500 -27.3415 -32.478 28.9086 -32.1341 51.0487 3.85768 25.8656 5.72369 6.08923 TIMING: 44942500 CPU: 60542.5, 0.00965466/step Wall: 60542.5, 0.00965466/step, 13.5635 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44942500 1902.9411 10392.8720 6924.3646 99.1222 -81275.3387 418.9305 0.0000 0.0000 24424.2727 -37112.8357 310.3868 -61537.1083 -36936.5242 310.6922 -299.7787 -283.9657 349368.8428 9.9072 9.9321 PRESSURE: 44943000 -733.369 440.049 130.473 440.049 -202.723 -82.7399 130.473 -82.7399 -570.896 GPRESSURE: 44943000 -688.96 261.567 46.6939 308.537 -329.058 -82.8289 204.06 -2.86191 -472.523 PRESSAVG: 44943000 32.3714 -42.0964 19.1812 -42.0964 8.22665 13.9346 19.1812 13.9346 -20.7518 GPRESSAVG: 44943000 32.9891 -41.9231 18.8231 -42.2615 7.15918 15.5548 19.9477 14.6728 -21.1174 TIMING: 44943000 CPU: 60547.3, 0.00964772/step Wall: 60547.3, 0.00964772/step, 13.5524 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44943000 1902.2430 10493.1343 6987.4221 104.5972 -81225.4189 556.8872 0.0000 0.0000 24348.8974 -36832.2378 309.4290 -61181.1352 -36652.0352 310.1715 -502.3293 -496.8474 351137.8497 6.6154 6.3436 LDB: ============= START OF LOAD BALANCING ============== 60552.4 LDB: ============== END OF LOAD BALANCING =============== 60552.4 LDB: =============== DONE WITH MIGRATION ================ 60552.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60552.8 LDB: Largest compute 2515 load 0.043237 is 13.2% of average load 0.328378 LDB: Average compute 0.012441 is 3.8% of average load 0.328378 LDB: TIME 60552.8 LOAD: AVG 0.328378 MAX 0.365711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60552.8 LOAD: AVG 0.328378 MAX 0.365711 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60552.8 LOAD: AVG 0.328378 MAX 0.347821 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60552.8 LDB: =============== DONE WITH MIGRATION ================ 60552.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44943500 -132.453 -65.3937 37.6262 -65.3937 -18.654 485.803 37.6262 485.803 288.067 GPRESSURE: 44943500 106.292 -78.2725 -29.47 -83.5577 -85.1014 365.458 28.0255 347.764 212.088 PRESSAVG: 44943500 35.0033 1.71755 19.2916 1.71755 -33.4016 88.987 19.2916 88.987 44.4385 GPRESSAVG: 44943500 35.5329 0.54321 18.8175 2.74536 -32.5198 87.8186 20.8004 87.1012 45.1515 TIMING: 44943500 CPU: 60552.1, 0.00966053/step Wall: 60552.1, 0.00966053/step, 13.569 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44943500 1943.8129 10393.1749 6966.4480 83.5240 -81331.4780 540.8649 0.0000 0.0000 24498.0110 -36905.6422 311.3239 -61403.6532 -36722.4700 310.3151 45.6534 77.7597 350285.9052 15.3467 16.0549 PRESSURE: 44944000 -590.566 21.7155 511.204 21.7155 477.941 -211.849 511.204 -211.849 -922.219 GPRESSURE: 44944000 -437.726 -119.07 490.493 109.331 245.823 -292.245 410.881 -199.535 -854.089 PRESSAVG: 44944000 18.7008 -10.2528 36.0718 -10.2528 21.4547 -36.66 36.0718 -36.66 3.61084 GPRESSAVG: 44944000 18.3357 -8.40147 37.0995 -10.3323 20.2004 -37.9743 35.7416 -35.4768 4.78142 TIMING: 44944000 CPU: 60557, 0.00972903/step Wall: 60557, 0.00972903/step, 13.6639 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44944000 1917.6151 10449.7054 6929.1262 81.9593 -81343.5821 512.4567 0.0000 0.0000 24365.3191 -37087.4003 309.6376 -61452.7194 -36903.5143 310.7134 -344.9479 -348.6639 349295.7185 14.5888 14.4392 PRESSURE: 44944500 27.6056 38.6939 112.438 38.6939 -245.067 154.241 112.438 154.241 -23.3206 GPRESSURE: 44944500 -38.9126 31.7658 -1.78994 26.9747 -165.414 234.482 96.5052 118.805 27.4188 PRESSAVG: 44944500 21.2917 -49.6277 0.95967 -49.6277 64.5883 30.0086 0.95967 30.0086 13.8816 GPRESSAVG: 44944500 19.4762 -49.2716 0.0376817 -51.4041 66.6746 31.0709 0.236571 29.762 13.8053 TIMING: 44944500 CPU: 60561.9, 0.00970812/step Wall: 60561.9, 0.00970812/step, 13.6332 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44944500 1922.0390 10464.9424 6854.7099 96.7717 -81680.4628 644.9084 0.0000 0.0000 24598.4978 -37098.5937 312.6009 -61697.0915 -36923.2487 311.0993 -80.2607 -58.9692 348926.2823 33.2538 33.3187 LDB: ============= START OF LOAD BALANCING ============== 60567.9 LDB: ============== END OF LOAD BALANCING =============== 60567.9 LDB: =============== DONE WITH MIGRATION ================ 60567.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60568.3 LDB: Largest compute 2514 load 0.044313 is 13.5% of average load 0.329264 LDB: Average compute 0.012413 is 3.8% of average load 0.329264 LDB: TIME 60568.3 LOAD: AVG 0.329264 MAX 0.358492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60568.3 LOAD: AVG 0.329264 MAX 0.358492 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60568.3 LOAD: AVG 0.329264 MAX 0.347637 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60568.3 LDB: =============== DONE WITH MIGRATION ================ 60568.3 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 -174.641 146.032 158.442 146.032 -514.435 -39.61 158.442 -39.61 -153.112 GPRESSURE: 44945000 -207.492 196.624 162.253 59.3097 -437.867 -33.0625 -100.99 68.7089 -109.471 PRESSAVG: 44945000 25.2753 46.2075 -3.56301 46.2075 -25.1437 56.3385 -3.56301 56.3385 7.6445 GPRESSAVG: 44945000 25.3952 46.6682 -3.33298 44.7808 -25.257 57.5308 -6.0491 56.7957 8.09843 TIMING: 44945000 CPU: 60566.7, 0.00977979/step Wall: 60566.7, 0.00977979/step, 13.7324 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44945000 1960.5125 10477.8256 6907.3170 89.4873 -81419.2376 811.3904 0.0000 0.0000 24446.6722 -36726.0327 310.6715 -61172.7048 -36553.3799 311.4621 -280.7293 -251.6101 350839.8711 2.5920 2.7455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44945000 PRESSURE: 44945500 -365.755 -135.818 -29.4887 -135.818 -234.126 52.4606 -29.4887 52.4606 -556.047 GPRESSURE: 44945500 -348.195 -32.5203 110.177 -79.5264 -318.666 45.9826 -39.8561 95.3086 -423.282 PRESSAVG: 44945500 93.5292 2.06632 -3.80921 2.06632 -17.5435 -48.1095 -3.80921 -48.1095 19.951 GPRESSAVG: 44945500 94.2682 1.08456 -2.93545 4.51522 -16.6095 -47.5326 -4.83308 -49.3557 18.9364 TIMING: 44945500 CPU: 60571.6, 0.00963852/step Wall: 60571.6, 0.00963852/step, 13.5327 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44945500 1931.9698 10465.3457 6935.0305 80.4315 -81302.3968 595.0649 0.0000 0.0000 24564.3727 -36730.1818 312.1672 -61294.5545 -36550.8864 311.9636 -385.3092 -363.3811 351855.6815 31.9789 32.1984 PRESSURE: 44946000 -46.9191 150.533 12.4291 150.533 -179.644 -143.705 12.4291 -143.705 -297.947 GPRESSURE: 44946000 -53.3957 41.4395 -39.1679 129.267 -195.529 -183.624 -47.4681 -266.251 -244.937 PRESSAVG: 44946000 -23.6787 -3.64213 11.7981 -3.64213 31.3425 -26.2014 11.7981 -26.2014 7.15339 GPRESSAVG: 44946000 -22.4206 -4.42081 10.2985 -4.13329 28.5713 -26.5374 14.5731 -24.8449 7.88438 TIMING: 44946000 CPU: 60576.4, 0.00973507/step Wall: 60576.4, 0.00973507/step, 13.667 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44946000 1883.7323 10398.2800 6946.0130 79.5806 -81036.7265 383.2347 0.0000 0.0000 24526.2273 -36819.6585 311.6825 -61345.8858 -36639.7570 311.3494 -174.8369 -164.6205 351075.0930 4.9391 4.6784 PRESSURE: 44946500 338.717 225.528 7.7579 225.528 -121.882 -83.8498 7.7579 -83.8498 436.885 GPRESSURE: 44946500 258.39 95.2927 -83.7203 151.31 -87.2377 -84.0935 134.805 100.125 459.235 PRESSAVG: 44946500 40.0294 -27.3686 13.9497 -27.3686 -71.991 74.0193 13.9497 74.0193 16.3161 GPRESSAVG: 44946500 39.3267 -26.2077 14.1358 -27.4106 -70.367 72.8923 12.8356 72.75 15.5322 TIMING: 44946500 CPU: 60581.3, 0.0096836/step Wall: 60581.3, 0.0096836/step, 13.5934 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44946500 1880.1142 10464.8629 6902.6364 79.9568 -81353.3475 634.0280 0.0000 0.0000 24335.9264 -37055.8229 309.2641 -61391.7493 -36881.3547 311.4167 217.9068 210.1293 349537.2056 -5.2152 -5.1694 LDB: ============= START OF LOAD BALANCING ============== 60583.5 LDB: ============== END OF LOAD BALANCING =============== 60583.5 LDB: =============== DONE WITH MIGRATION ================ 60583.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60583.9 LDB: Largest compute 77 load 0.044393 is 13.4% of average load 0.331348 LDB: Average compute 0.012516 is 3.8% of average load 0.331348 LDB: TIME 60583.9 LOAD: AVG 0.331348 MAX 0.356127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60583.9 LOAD: AVG 0.331348 MAX 0.356127 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60583.9 LOAD: AVG 0.331348 MAX 0.349972 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60583.9 LDB: =============== DONE WITH MIGRATION ================ 60583.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44947000 -130.657 -97.8283 99.0863 -97.8283 93.2195 -121.888 99.0863 -121.888 182.01 GPRESSURE: 44947000 -64.8906 -139.205 86.2971 -235.435 79.8887 75.3227 87.543 -83.9647 133.775 PRESSAVG: 44947000 26.7193 -10.5068 -15.053 -10.5068 20.6894 17.972 -15.053 17.972 -3.56616 GPRESSAVG: 44947000 27.6465 -12.4565 -15.4301 -10.2414 18.4703 19.7865 -15.2398 17.5388 -3.84302 TIMING: 44947000 CPU: 60586.2, 0.00979676/step Wall: 60586.2, 0.00979676/step, 13.7508 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44947000 1868.6943 10352.5363 6877.1966 88.1555 -81297.4887 515.6258 0.0000 0.0000 24292.7945 -37302.4856 308.7160 -61595.2801 -37112.9014 310.7302 48.1907 49.5909 348120.8802 14.6142 14.0913 PRESSURE: 44947500 498.013 -68.4818 26.3371 -68.4818 -76.5904 -298.777 26.3371 -298.777 -360.483 GPRESSURE: 44947500 474.856 32.7883 66.568 -96.0653 -30.6492 -261.795 185.884 -324.541 -320.51 PRESSAVG: 44947500 10.9654 -37.7902 7.5277 -37.7902 -2.10417 -24.8518 7.5277 -24.8518 20.275 GPRESSAVG: 44947500 10.4548 -37.6264 6.54163 -38.271 -2.11037 -24.8235 8.25741 -22.2687 18.383 TIMING: 44947500 CPU: 60591, 0.00971096/step Wall: 60591, 0.00971096/step, 13.6291 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44947500 1901.6146 10426.6673 6868.0254 83.7823 -81328.4792 455.9426 0.0000 0.0000 24468.1858 -37124.2612 310.9449 -61592.4470 -36946.6921 309.3223 20.3133 41.2323 349613.4033 9.7121 8.9091 PRESSURE: 44948000 2.39641 -205.072 25.6633 -205.072 219.864 14.7237 25.6633 14.7237 -524.902 GPRESSURE: 44948000 -32.3275 -283.685 -41.2268 -228.332 248.249 23.371 83.4786 227.349 -469.154 PRESSAVG: 44948000 38.5091 -38.7315 -2.4079 -38.7315 -17.8588 25.2632 -2.4079 25.2632 12.1102 GPRESSAVG: 44948000 37.4427 -40.421 -2.6624 -36.9528 -17.95 24.1673 -3.80955 27.7973 12.3074 TIMING: 44948000 CPU: 60595.9, 0.00966632/step Wall: 60595.9, 0.00966632/step, 13.5651 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44948000 1866.7926 10447.1773 6876.7891 78.9044 -81538.7676 590.3604 0.0000 0.0000 24391.9403 -37286.8035 309.9760 -61678.7438 -37109.4081 309.5934 -100.8803 -84.4107 350599.7999 10.9201 10.6001 LDB: ============= START OF LOAD BALANCING ============== 60599 LDB: ============== END OF LOAD BALANCING =============== 60599 LDB: =============== DONE WITH MIGRATION ================ 60599 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60599.4 LDB: Largest compute 2503 load 0.043828 is 13.3% of average load 0.329065 LDB: Average compute 0.012469 is 3.8% of average load 0.329065 LDB: TIME 60599.4 LOAD: AVG 0.329065 MAX 0.35467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60599.4 LOAD: AVG 0.329065 MAX 0.35467 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60599.4 LOAD: AVG 0.329065 MAX 0.348183 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60599.4 LDB: =============== DONE WITH MIGRATION ================ 60599.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44948500 -293.934 -68.6861 213.921 -68.6861 260.345 167.445 213.921 167.445 -180.138 GPRESSURE: 44948500 -139.628 28.2095 283.999 32.4043 248.439 368.824 281.113 219.063 -266.349 PRESSAVG: 44948500 -107.159 -29.5868 -44.0836 -29.5868 68.8973 14.4291 -44.0836 14.4291 9.5851 GPRESSAVG: 44948500 -106.993 -27.9764 -45.2541 -30.3566 68.8404 14.1734 -45.3794 12.3205 9.97146 TIMING: 44948500 CPU: 60600.7, 0.0097193/step Wall: 60600.7, 0.0097193/step, 13.6381 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44948500 1891.7600 10367.5680 6896.1124 92.5133 -81718.6088 801.4609 0.0000 0.0000 24383.2532 -37285.9410 309.8656 -61669.1942 -37112.6534 309.1525 -71.2423 -52.5126 351038.3507 -9.5590 -9.3937 PRESSURE: 44949000 -112.557 -234.182 70.3676 -234.182 168.822 -238.843 70.3676 -238.843 57.7682 GPRESSURE: 44949000 -3.12419 -351.992 58.7118 -269.337 180.112 -301.705 331.584 -98.6177 42.8401 PRESSAVG: 44949000 28.0241 -49.5893 6.82315 -49.5893 -28.4982 36.5712 6.82315 36.5712 -13.4088 GPRESSAVG: 44949000 28.8571 -48.4902 5.28918 -48.609 -30.7066 35.1673 7.71436 36.9961 -13.1628 TIMING: 44949000 CPU: 60605.6, 0.00972041/step Wall: 60605.6, 0.00972041/step, 13.6383 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44949000 1923.3901 10290.3209 6918.7759 94.5641 -81716.1083 748.2420 0.0000 0.0000 24392.3738 -37348.4415 309.9815 -61740.8153 -37160.8750 309.0150 38.0110 73.2760 348576.5207 -4.6276 -5.0041 PRESSURE: 44949500 -372.074 -267.539 288.036 -267.539 -188.816 -74.1608 288.036 -74.1608 226.389 GPRESSURE: 44949500 -413.369 -337.684 416.585 -120.665 -44.7886 -70.7335 453.935 -131.934 168.635 PRESSAVG: 44949500 -26.7849 -16.7071 -35.901 -16.7071 -23.9506 43.7861 -35.901 43.7861 -1.96246 GPRESSAVG: 44949500 -29.3793 -17.2357 -37.9598 -15.9826 -23.8009 44.1247 -34.4757 44.7196 -1.42276 TIMING: 44949500 CPU: 60610.5, 0.00985438/step Wall: 60610.5, 0.00985438/step, 13.8249 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44949500 1900.1011 10486.5241 6942.8911 92.6793 -81200.7092 492.3059 0.0000 0.0000 24318.0302 -36968.1775 309.0367 -61286.2078 -36795.0883 309.8216 -111.5003 -96.5076 350542.5138 -17.5660 -18.2010 LDB: ============= START OF LOAD BALANCING ============== 60614.6 LDB: ============== END OF LOAD BALANCING =============== 60614.6 LDB: =============== DONE WITH MIGRATION ================ 60614.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60615 LDB: Largest compute 2514 load 0.046043 is 13.9% of average load 0.330920 LDB: Average compute 0.012471 is 3.8% of average load 0.330920 LDB: TIME 60615 LOAD: AVG 0.33092 MAX 0.355281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60615 LOAD: AVG 0.33092 MAX 0.355281 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60615 LOAD: AVG 0.33092 MAX 0.349041 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60615 LDB: =============== DONE WITH MIGRATION ================ 60615 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44950000 WRITING COORDINATES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44950000 -36.5379 -544.839 150.288 -544.839 350.58 7.67314 150.288 7.67314 -716.23 GPRESSURE: 44950000 88.7361 -437.63 213.594 -565.985 332.144 69.9278 123.919 21.1207 -717.964 PRESSAVG: 44950000 -14.5947 -74.1847 36.598 -74.1847 65.8073 71.2616 36.598 71.2616 15.5937 GPRESSAVG: 44950000 -14.0635 -72.8448 34.6893 -73.7917 65.5838 69.7944 35.6357 67.6344 14.8894 TIMING: 44950000 CPU: 60615.4, 0.00972929/step Wall: 60615.4, 0.00972929/step, 13.648 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44950000 1901.3018 10466.9599 6889.6153 94.8142 -81748.1304 747.7584 0.0000 0.0000 24648.3515 -36999.3293 313.2345 -61647.6808 -36825.0417 311.2739 -134.0625 -99.0280 349586.1040 22.2688 22.1366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44950000 PRESSURE: 44950500 -311.395 -174.621 496.42 -174.621 -806.15 472.904 496.42 472.904 -287.974 GPRESSURE: 44950500 -235.408 -189.057 570.01 -5.15609 -754.803 426.997 285.119 468.148 -313.772 PRESSAVG: 44950500 -39.5953 -79.5831 10.8824 -79.5831 -23.6134 32.1338 10.8824 32.1338 -16.6901 GPRESSAVG: 44950500 -41.4504 -82.0955 12.1021 -78.0767 -22.939 33.5741 10.0543 36.1664 -16.0563 TIMING: 44950500 CPU: 60620.2, 0.00967205/step Wall: 60620.2, 0.00967205/step, 13.5664 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44950500 1877.9197 10445.7471 6859.8604 83.1816 -81209.0880 393.0316 0.0000 0.0000 24482.9826 -37066.3650 311.1329 -61549.3475 -36894.4665 310.5043 -468.5061 -434.6609 350523.6347 -26.6329 -26.8152 PRESSURE: 44951000 179.636 -236.501 -180.18 -236.501 823.899 92.3739 -180.18 92.3739 -358.35 GPRESSURE: 44951000 198.544 -252.725 -133.203 -171.527 715.018 135.651 -125.789 -30.5692 -242.177 PRESSAVG: 44951000 8.5532 -67.2963 2.02975 -67.2963 -16.1584 118.777 2.02975 118.777 -14.2472 GPRESSAVG: 44951000 7.31126 -67.3194 -0.0164446 -68.4062 -15.696 119.28 4.03084 117.111 -16.3219 TIMING: 44951000 CPU: 60625.1, 0.00974923/step Wall: 60625.1, 0.00974923/step, 13.6733 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44951000 1861.7519 10543.8364 6887.4902 89.9417 -81613.0478 803.5574 0.0000 0.0000 24392.6667 -37033.8034 309.9852 -61426.4701 -36860.3469 309.4949 215.0617 223.7947 350337.5076 -7.2841 -8.2356 LDB: ============= START OF LOAD BALANCING ============== 60630.2 LDB: ============== END OF LOAD BALANCING =============== 60630.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60630.2 LDB: ============= START OF LOAD BALANCING ============== 60630.6 LDB: Largest compute 2515 load 0.044390 is 13.4% of average load 0.331118 LDB: Average compute 0.012492 is 3.8% of average load 0.331118 LDB: TIME 60630.6 LOAD: AVG 0.331118 MAX 0.354032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60630.6 LOAD: AVG 0.331118 MAX 0.354032 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60630.6 LOAD: AVG 0.331118 MAX 0.349272 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60630.6 LDB: =============== DONE WITH MIGRATION ================ 60630.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44951500 -1122.17 -534.512 -13.2537 -534.512 -767.507 -59.5882 -13.2537 -59.5882 -153.697 GPRESSURE: 44951500 -1012.84 -443.976 -32.4199 -566.862 -765.36 -14.1604 -65.5287 -17.5686 -227.375 PRESSAVG: 44951500 -66.5236 1.13717 -28.344 1.13717 88.6925 60.3233 -28.344 60.3233 34.9259 GPRESSAVG: 44951500 -66.8826 0.813639 -28.4094 0.178228 88.745 59.9228 -28.9199 60.7804 35.5501 TIMING: 44951500 CPU: 60629.9, 0.00972679/step Wall: 60629.9, 0.00972679/step, 13.6405 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44951500 1972.5059 10405.5615 6891.6017 91.8158 -81206.1042 502.2725 0.0000 0.0000 24433.5438 -36908.8030 310.5047 -61342.3468 -36729.7311 311.1951 -681.1262 -668.5263 351220.8770 19.0316 19.1375 PRESSURE: 44952000 -242.65 -7.25937 -71.1067 -7.25937 -522.828 516.81 -71.1067 516.81 -101.49 GPRESSURE: 44952000 -335.757 93.1355 -39.6604 -156.51 -317.164 448.008 100.902 448.967 -139.828 PRESSAVG: 44952000 6.30831 -39.6371 -6.78697 -39.6371 42.9314 70.9869 -6.78697 70.9869 -20.0453 GPRESSAVG: 44952000 6.28333 -38.376 -6.76126 -38.3986 42.6338 71.7036 -7.56228 74.1748 -19.3384 TIMING: 44952000 CPU: 60634.8, 0.00969754/step Wall: 60634.8, 0.00969754/step, 13.5981 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44952000 1873.6451 10526.3213 6944.2644 84.4789 -81039.6472 399.4086 0.0000 0.0000 24427.2854 -36784.2435 310.4251 -61211.5289 -36608.1020 311.1687 -288.9898 -264.2495 351059.2629 9.7314 9.8596 PRESSURE: 44952500 512.388 -113.241 -37.5666 -113.241 144.844 287.031 -37.5666 287.031 -17.1104 GPRESSURE: 44952500 547.07 35.5502 26.5157 -35.2881 267.724 240.194 109.49 283.938 -108.647 PRESSAVG: 44952500 19.5534 0.0443955 -66.0611 0.0443955 7.6592 74.0467 -66.0611 74.0467 -18.1102 GPRESSAVG: 44952500 18.2147 0.629516 -65.0518 -0.864371 8.76011 72.0997 -65.9336 72.3006 -16.3927 TIMING: 44952500 CPU: 60639.7, 0.00973377/step Wall: 60639.7, 0.00973377/step, 13.6476 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44952500 1912.2916 10430.6832 6892.2868 99.1149 -81393.4393 629.0475 0.0000 0.0000 24362.0626 -37067.9527 309.5963 -61430.0154 -36902.2742 310.7939 213.3737 235.3821 351537.9507 3.0341 3.5274 LDB: ============= START OF LOAD BALANCING ============== 60645.7 LDB: ============== END OF LOAD BALANCING =============== 60645.7 LDB: =============== DONE WITH MIGRATION ================ 60645.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60646.1 LDB: Largest compute 2523 load 0.043488 is 13.2% of average load 0.330061 LDB: Average compute 0.012424 is 3.8% of average load 0.330061 LDB: TIME 60646.1 LOAD: AVG 0.330061 MAX 0.36238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60646.1 LOAD: AVG 0.330061 MAX 0.36238 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60646.1 LOAD: AVG 0.330061 MAX 0.349437 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60646.1 LDB: =============== DONE WITH MIGRATION ================ 60646.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44953000 -98.7152 48.9674 63.0807 48.9674 213.292 406.226 63.0807 406.226 -194.355 GPRESSURE: 44953000 -27.8407 -138.961 47.5951 70.8189 165.181 320.593 -22.0483 356.414 -133.524 PRESSAVG: 44953000 -23.8769 -57.7922 11.4228 -57.7922 -6.96323 -41.2372 11.4228 -41.2372 -37.6609 GPRESSAVG: 44953000 -24.676 -60.3646 9.87593 -55.2909 -7.45248 -40.665 9.59492 -40.0751 -38.0002 TIMING: 44953000 CPU: 60644.5, 0.00976614/step Wall: 60644.5, 0.00976614/step, 13.6916 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44953000 1937.1872 10438.5465 6902.7858 96.0623 -81342.9231 569.4018 0.0000 0.0000 24357.3715 -37041.5679 309.5366 -61398.9394 -36878.9494 309.4875 -26.5926 1.2723 350532.5528 -22.8337 -23.3763 PRESSURE: 44953500 -255.724 75.9212 132.873 75.9212 -211.423 192.771 132.873 192.771 -436.23 GPRESSURE: 44953500 -138.541 117.493 237.598 96.8705 -355.242 118.357 261.612 163.983 -438.972 PRESSAVG: 44953500 5.78404 -23.2112 -4.91531 -23.2112 34.3954 -59.5391 -4.91531 -59.5391 -24.5486 GPRESSAVG: 44953500 4.10956 -23.4724 -1.75894 -25.6534 34.2611 -58.4231 -5.42773 -59.9244 -25.5943 TIMING: 44953500 CPU: 60649.4, 0.00968557/step Wall: 60649.4, 0.00968557/step, 13.5773 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44953500 1920.9034 10380.7610 6848.0424 94.7662 -81166.9754 512.8869 0.0000 0.0000 24297.1401 -37112.4754 308.7712 -61409.6154 -36936.4521 310.0285 -301.1261 -310.9185 351358.8101 5.2103 4.2588 PRESSURE: 44954000 92.518 97.6277 169.698 97.6277 -29.3711 -74.1488 169.698 -74.1488 70.5037 GPRESSURE: 44954000 108.205 27.3298 132.391 110.949 5.9598 -55.5446 143.411 -17.0615 52.0125 PRESSAVG: 44954000 -19.0612 -36.8166 28.5716 -36.8166 -16.6207 17.1457 28.5716 17.1457 10.0814 GPRESSAVG: 44954000 -18.895 -37.1266 30.7483 -35.8184 -15.0654 19.9309 28.875 16.1095 10.1433 TIMING: 44954000 CPU: 60654.2, 0.00970893/step Wall: 60654.2, 0.00970893/step, 13.6087 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44954000 1945.0020 10457.2177 6824.9794 84.7216 -81493.7648 651.2266 0.0000 0.0000 24438.7818 -37091.8358 310.5712 -61530.6176 -36909.9235 309.6323 44.5502 55.3926 350535.1176 -8.5335 -7.9390 PRESSURE: 44954500 -431.945 -85.4438 275.445 -85.4438 -632.46 -136.786 275.445 -136.786 -164.37 GPRESSURE: 44954500 -349.626 54.4392 273.905 -107.542 -540.133 -158.055 235.514 -8.38797 -277.001 PRESSAVG: 44954500 61.9183 -18.4845 11.6434 -18.4845 -14.9383 -73.0257 11.6434 -73.0257 -1.81405 GPRESSAVG: 44954500 62.411 -17.7956 8.55393 -18.5058 -15.8801 -72.8662 11.7133 -72.5792 -3.1794 TIMING: 44954500 CPU: 60659.1, 0.00969568/step Wall: 60659.1, 0.00969568/step, 13.5888 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44954500 1962.0569 10334.0112 6890.4909 86.3606 -81515.5595 611.8462 0.0000 0.0000 24394.7826 -37236.0111 310.0121 -61630.7937 -37063.0032 309.7139 -409.5917 -388.9201 351485.3393 15.0553 14.4505 LDB: ============= START OF LOAD BALANCING ============== 60661.3 LDB: ============== END OF LOAD BALANCING =============== 60661.3 LDB: =============== DONE WITH MIGRATION ================ 60661.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60661.7 LDB: Largest compute 2515 load 0.043943 is 13.3% of average load 0.330074 LDB: Average compute 0.012430 is 3.8% of average load 0.330074 LDB: TIME 60661.7 LOAD: AVG 0.330074 MAX 0.351873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60661.7 LOAD: AVG 0.330074 MAX 0.351873 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60661.7 LOAD: AVG 0.330074 MAX 0.349634 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60661.7 LDB: =============== DONE WITH MIGRATION ================ 60661.7 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 -54.5405 -244.805 -156.34 -244.805 -2.89695 116.992 -156.34 116.992 76.8312 GPRESSURE: 44955000 -22.585 -208.71 -233.667 -104.99 -4.99495 114.465 -23.0916 78.5085 123.472 PRESSAVG: 44955000 88.8979 -27.0873 61.9303 -27.0873 -51.5369 12.667 61.9303 12.667 -8.52068 GPRESSAVG: 44955000 86.7212 -24.0513 60.616 -28.004 -52.3249 13.1035 61.6756 10.8447 -7.61119 TIMING: 44955000 CPU: 60664, 0.00979181/step Wall: 60664, 0.00979181/step, 13.7221 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44955000 1945.7947 10492.1101 6836.0215 86.8117 -81355.0193 711.9609 0.0000 0.0000 24207.5817 -37074.7387 307.6331 -61282.3204 -36896.6155 309.2936 6.4646 31.9641 351356.6327 9.6135 8.9284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44955000 PRESSURE: 44955500 689.874 -16.2037 -102.458 -16.2037 7.47453 246.949 -102.458 246.949 148.429 GPRESSURE: 44955500 692.309 -88.6691 -58.6534 8.37946 61.6144 66.6845 -352.497 220.758 181.054 PRESSAVG: 44955500 6.68079 -25.6269 -2.62308 -25.6269 -48.6978 -42.7507 -2.62308 -42.7507 -26.9693 GPRESSAVG: 44955500 7.39473 -29.7071 -2.36039 -25.7106 -48.6442 -44.5111 -1.83955 -39.679 -28.2164 TIMING: 44955500 CPU: 60668.8, 0.00969825/step Wall: 60668.8, 0.00969826/step, 13.5897 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44955500 1891.7570 10446.0212 6880.6930 90.0909 -81647.8382 663.7302 0.0000 0.0000 24493.5066 -37182.0393 311.2667 -61675.5459 -37013.5408 309.7570 281.9261 311.6591 350045.5227 -22.9955 -23.1553 PRESSURE: 44956000 91.5448 -32.1818 -58.2323 -32.1818 143.876 -139.024 -58.2323 -139.024 -318.787 GPRESSURE: 44956000 -3.11723 -33.4367 24.9769 -114.201 211.632 -85.9828 -134.909 -126.555 -154.127 PRESSAVG: 44956000 58.0136 1.42173 9.00704 1.42173 -38.399 -46.0086 9.00704 -46.0086 1.68477 GPRESSAVG: 44956000 59.6793 2.20022 9.25275 1.20601 -38.7923 -44.9726 8.69046 -46.9723 2.16839 TIMING: 44956000 CPU: 60673.7, 0.00966773/step Wall: 60673.7, 0.00966772/step, 13.5456 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44956000 1937.6061 10491.7659 6927.4445 87.4267 -81338.9659 543.9810 0.0000 0.0000 24355.7074 -36995.0344 309.5155 -61350.7418 -36816.3670 310.0429 -27.7890 18.1294 351304.9454 7.0998 7.6852 LDB: ============= START OF LOAD BALANCING ============== 60676.8 LDB: ============== END OF LOAD BALANCING =============== 60676.8 LDB: =============== DONE WITH MIGRATION ================ 60676.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60677.2 LDB: Largest compute 2503 load 0.043269 is 13.1% of average load 0.331061 LDB: Average compute 0.012456 is 3.8% of average load 0.331061 LDB: TIME 60677.2 LOAD: AVG 0.331061 MAX 0.355584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60677.2 LOAD: AVG 0.331061 MAX 0.355584 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60677.2 LOAD: AVG 0.331061 MAX 0.350435 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60677.2 LDB: =============== DONE WITH MIGRATION ================ 60677.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44956500 -380.962 -161.496 370.075 -161.496 265.996 154.53 370.075 154.53 -228.054 GPRESSURE: 44956500 -269.179 -342.072 305.377 -204.867 172.203 102.988 257.553 55.0619 -247.341 PRESSAVG: 44956500 10.4956 5.56373 102.267 5.56373 8.68578 7.67829 102.267 7.67829 -23.0983 GPRESSAVG: 44956500 9.99674 5.41107 102.126 5.92152 8.61128 7.03772 101.606 7.76036 -22.9209 TIMING: 44956500 CPU: 60678.5, 0.00970914/step Wall: 60678.5, 0.00970914/step, 13.6022 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44956500 1912.5407 10488.3480 6911.5517 76.1602 -81424.6764 508.3154 0.0000 0.0000 24309.7477 -37218.0127 308.9314 -61527.7604 -37034.3199 310.6441 -114.3400 -114.7726 349795.0817 -1.3056 -1.4376 PRESSURE: 44957000 -408.507 -210.536 360.58 -210.536 457.691 69.4832 360.58 69.4832 -438.87 GPRESSURE: 44957000 -243.447 -106.55 444.474 -153.475 360.632 64.6288 257.559 132.858 -447.255 PRESSAVG: 44957000 7.17048 -5.6912 -20.1339 -5.6912 37.7685 -10.266 -20.1339 -10.266 2.17853 GPRESSAVG: 44957000 6.9063 -7.72759 -21.0414 -4.98233 38.9633 -11.1992 -20.4016 -9.23019 3.81041 TIMING: 44957000 CPU: 60683.3, 0.00963142/step Wall: 60683.3, 0.00963142/step, 13.492 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44957000 1927.4723 10497.2700 6883.3353 94.8179 -81232.1222 430.0528 0.0000 0.0000 24482.9757 -36916.1981 311.1328 -61399.1738 -36737.8706 310.1743 -129.8956 -110.0235 350849.3706 15.7058 16.5600 PRESSURE: 44957500 -469.534 99.6407 -112.648 99.6407 -208.778 103.177 -112.648 103.177 -260.004 GPRESSURE: 44957500 -322.931 142.214 -142.52 170.666 -282.659 271.613 214.658 169.161 -318.84 PRESSAVG: 44957500 -52.3586 -18.966 -4.50939 -18.966 -25.2875 -24.579 -4.50939 -24.579 0.523371 GPRESSAVG: 44957500 -52.3857 -17.7191 -4.10714 -18.7217 -24.3864 -24.3895 -3.38722 -23.3814 -0.315321 TIMING: 44957500 CPU: 60688.1, 0.00959658/step Wall: 60688.1, 0.00959658/step, 13.4419 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44957500 1926.2510 10591.9976 6875.9713 85.0914 -81360.5518 540.3883 0.0000 0.0000 24451.7771 -36889.0752 310.7364 -61340.8523 -36714.6670 311.2490 -312.7722 -308.1433 351874.1368 -25.7076 -25.6958 LDB: ============= START OF LOAD BALANCING ============== 60692.3 LDB: ============== END OF LOAD BALANCING =============== 60692.3 LDB: =============== DONE WITH MIGRATION ================ 60692.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60692.7 LDB: Largest compute 2503 load 0.045385 is 13.7% of average load 0.331235 LDB: Average compute 0.012509 is 3.8% of average load 0.331235 LDB: TIME 60692.7 LOAD: AVG 0.331235 MAX 0.360707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60692.7 LOAD: AVG 0.331235 MAX 0.360707 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60692.7 LOAD: AVG 0.331235 MAX 0.350597 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60692.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60692.7 PRESSURE: 44958000 -107.738 -496.82 -133.897 -496.82 143.744 21.6366 -133.897 21.6366 489.012 GPRESSURE: 44958000 -6.32449 -607.197 -77.4638 -495.497 313.35 56.239 -22.814 -101.077 371.638 PRESSAVG: 44958000 21.3402 -74.2068 19.3561 -74.2068 -27.9799 36.4797 19.3561 36.4797 30.0663 GPRESSAVG: 44958000 21.8245 -73.3483 20.4507 -72.5342 -28.5753 35.8483 19.0333 35.1636 31.7417 TIMING: 44958000 CPU: 60693, 0.00967904/step Wall: 60693, 0.00967904/step, 13.556 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44958000 1883.2856 10447.7435 6918.9499 84.7310 -81654.3816 600.7660 0.0000 0.0000 24389.4954 -37329.4101 309.9449 -61718.9055 -37136.8227 310.0971 175.0062 226.2212 350673.9849 7.8089 8.3303 PRESSURE: 44958500 191.019 73.4449 99.7557 73.4449 -429.724 -32.7358 99.7557 -32.7358 45.6191 GPRESSURE: 44958500 388.564 90.7136 148.035 34.7381 -443.559 -224.639 26.2472 45.3736 -6.78091 PRESSAVG: 44958500 36.4149 11.9448 26.6834 11.9448 -65.1657 -30.944 26.6834 -30.944 35.822 GPRESSAVG: 44958500 35.6348 11.684 27.0481 10.8067 -63.6509 -32.1418 26.6817 -30.7396 35.2157 TIMING: 44958500 CPU: 60697.8, 0.00971842/step Wall: 60697.8, 0.00971842/step, 13.6098 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44958500 1846.7116 10277.1322 6865.4225 88.6471 -81229.2587 606.5903 0.0000 0.0000 24297.7851 -37246.9699 308.7794 -61544.7550 -37073.6757 308.1752 -64.3621 -20.5920 350980.7542 2.3571 2.3999 PRESSURE: 44959000 221.754 -4.73067 129.335 -4.73067 -216.539 -43.5364 129.335 -43.5364 12.1362 GPRESSURE: 44959000 317.048 -32.7591 189.557 -68.829 -222.266 -6.9717 99.3091 -30.5001 -12.2017 PRESSAVG: 44959000 21.0856 -1.32399 33.614 -1.32399 -45.6431 -20.4725 33.614 -20.4725 6.86938 GPRESSAVG: 44959000 20.5063 -1.95245 35.3903 -0.510161 -45.2283 -20.7076 31.9752 -20.3989 6.78823 TIMING: 44959000 CPU: 60702.6, 0.00961436/step Wall: 60702.6, 0.00961436/step, 13.4628 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44959000 1886.8238 10372.7520 6860.7976 81.0000 -81327.3904 612.6626 0.0000 0.0000 24244.8704 -37268.4839 308.1070 -61513.3543 -37091.5988 308.7310 5.7838 27.5266 351031.2386 -5.8960 -5.9779 LDB: ============= START OF LOAD BALANCING ============== 60707.7 LDB: ============== END OF LOAD BALANCING =============== 60707.7 LDB: =============== DONE WITH MIGRATION ================ 60707.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60708.1 LDB: Largest compute 2515 load 0.043379 is 13.2% of average load 0.329393 LDB: Average compute 0.012454 is 3.8% of average load 0.329393 LDB: TIME 60708.1 LOAD: AVG 0.329393 MAX 0.350761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60708.1 LOAD: AVG 0.329393 MAX 0.350761 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60708.1 LOAD: AVG 0.329393 MAX 0.348403 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60708.1 LDB: =============== DONE WITH MIGRATION ================ 60708.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44959500 -12.6886 -5.60805 102.627 -5.60805 261.31 29.195 102.627 29.195 414.515 GPRESSURE: 44959500 -20.1245 22.9566 55.4073 55.2057 297.05 64.5763 190.213 104.727 368.266 PRESSAVG: 44959500 104.827 -47.7249 33.9538 -47.7249 -37.1046 14.2369 33.9538 14.2369 4.05634 GPRESSAVG: 44959500 102.242 -45.5767 32.5565 -48.8572 -36.4119 13.257 32.4264 14.5928 4.52817 TIMING: 44959500 CPU: 60707.5, 0.00972754/step Wall: 60707.5, 0.00972754/step, 13.6199 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44959500 1891.5137 10427.0876 6862.0165 73.8205 -81334.9829 769.1382 0.0000 0.0000 24198.2336 -37113.1729 307.5143 -61311.4064 -36937.4840 308.8497 221.0455 215.0639 351944.5996 23.9263 23.4528 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 -5.12483 -81.9984 -156.132 -81.9984 -496.772 101.119 -156.132 101.119 208.255 GPRESSURE: 44960000 66.1326 -85.3796 23.2607 118.539 -473.166 181.388 -180.089 103.322 136.798 PRESSAVG: 44960000 -49.6815 -28.3308 69.25 -28.3308 4.7203 37.7395 69.25 37.7395 5.61151 GPRESSAVG: 44960000 -49.185 -26.836 70.0549 -29.0444 3.08352 36.6819 70.3924 38.8546 5.98747 TIMING: 44960000 CPU: 60712.3, 0.00966449/step Wall: 60712.3, 0.00966449/step, 13.5303 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44960000 1918.3045 10308.2243 6874.3167 81.3687 -81188.3292 383.4580 0.0000 0.0000 24482.9906 -37139.6664 311.1330 -61622.6570 -36965.3598 308.4821 -97.8808 -90.0784 351882.9047 -13.1166 -13.3713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44960000 PRESSURE: 44960500 -97.9862 283.314 93.7482 283.314 -200.116 -110.329 93.7482 -110.329 -186.126 GPRESSURE: 44960500 -120.817 250.388 51.0302 119.627 -166.258 -83.3579 170.96 -30.9643 -88.1755 PRESSAVG: 44960500 24.141 -5.58283 -45.2602 -5.58283 -21.597 -20.9862 -45.2602 -20.9862 -3.77681 GPRESSAVG: 44960500 24.1877 -7.4571 -46.488 -4.21557 -22.9503 -19.0804 -46.028 -21.4706 -4.12939 TIMING: 44960500 CPU: 60717.1, 0.00961866/step Wall: 60717.1, 0.00961866/step, 13.4648 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44960500 1915.5226 10515.7727 6916.9805 98.8914 -81184.2220 422.8560 0.0000 0.0000 24223.6330 -37090.5657 307.8371 -61314.1987 -36924.7415 309.2216 -161.4093 -125.0833 351018.2621 -0.4109 -0.9640 LDB: ============= START OF LOAD BALANCING ============== 60723.2 LDB: ============== END OF LOAD BALANCING =============== 60723.2 LDB: =============== DONE WITH MIGRATION ================ 60723.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60723.6 LDB: Largest compute 2503 load 0.045739 is 13.9% of average load 0.329815 LDB: Average compute 0.012447 is 3.8% of average load 0.329815 LDB: TIME 60723.6 LOAD: AVG 0.329815 MAX 0.355025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60723.6 LOAD: AVG 0.329815 MAX 0.355025 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60723.6 LOAD: AVG 0.329815 MAX 0.347657 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60723.6 LDB: =============== DONE WITH MIGRATION ================ 60723.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44961000 127.984 273.387 -47.7147 273.387 -137.131 -201.208 -47.7147 -201.208 -78.9366 GPRESSURE: 44961000 195.009 395.385 6.63944 245.009 -191.324 -72.127 -96.3391 -199.094 -23.9108 PRESSAVG: 44961000 42.7575 2.34019 -26.5185 2.34019 36.8643 -47.0892 -26.5185 -47.0892 7.64875 GPRESSAVG: 44961000 42.9785 2.25855 -25.925 1.63219 35.6847 -44.7958 -30.8782 -46.8138 7.51915 TIMING: 44961000 CPU: 60722, 0.0096826/step Wall: 60722, 0.00968261/step, 13.553 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44961000 1945.5074 10322.2998 6841.5932 75.6071 -81670.4210 871.8825 0.0000 0.0000 24437.3641 -37176.1668 310.5532 -61613.5310 -36987.1326 309.1312 -29.3612 -6.7421 351434.2506 29.0902 28.7274 PRESSURE: 44961500 50.4603 -160.195 169.4 -160.195 -223.148 31.4099 169.4 31.4099 -180.008 GPRESSURE: 44961500 159.253 -297.129 73.637 61.7531 -162.38 -75.5337 -80.1599 6.63656 -305.795 PRESSAVG: 44961500 -30.4275 44.9596 28.3108 44.9596 -6.79264 -11.064 28.3108 -11.064 46.7175 GPRESSAVG: 44961500 -29.272 44.9612 28.358 46.5136 -7.5244 -10.3486 29.0051 -11.9059 47.3149 TIMING: 44961500 CPU: 60726.8, 0.00969563/step Wall: 60726.8, 0.00969563/step, 13.5698 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44961500 1909.7512 10352.0136 6907.6797 93.8179 -81544.7365 557.6345 0.0000 0.0000 24444.0472 -37279.7924 310.6381 -61723.8396 -37097.9814 308.8563 -117.5652 -102.9742 350131.3983 3.1658 3.5062 PRESSURE: 44962000 109.2 -248.221 -82.853 -248.221 228.616 260.52 -82.853 260.52 417.212 GPRESSURE: 44962000 245.913 -226.242 -80.9015 -316.96 184.858 101.168 172.443 239.089 385.543 PRESSAVG: 44962000 34.3875 4.45694 60.3413 4.45694 -14.477 -48.3649 60.3413 -48.3649 33.7671 GPRESSAVG: 44962000 33.7391 6.01117 60.6869 2.8643 -13.674 -47.3176 61.0519 -47.1769 34.8256 TIMING: 44962000 CPU: 60731.7, 0.00977317/step Wall: 60731.7, 0.00977317/step, 13.677 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44962000 1861.1733 10434.4811 6922.2265 88.0495 -81401.2571 544.6966 0.0000 0.0000 24531.5290 -37019.1009 311.7499 -61550.6299 -36845.0248 309.1507 251.6762 272.1049 350306.2884 17.8925 18.2969 PRESSURE: 44962500 414.587 139.311 26.7471 139.311 308.009 -205.556 26.7471 -205.556 -157.403 GPRESSURE: 44962500 274.559 55.1637 120.907 150.213 336.91 -177.69 126.191 51.7921 42.4944 PRESSAVG: 44962500 75.13 40.5237 -16.2934 40.5237 -34.4979 4.21697 -16.2934 4.21697 -28.8835 GPRESSAVG: 44962500 74.6802 41.1429 -15.6511 40.7387 -34.8253 4.60546 -13.3832 4.78101 -29.5542 TIMING: 44962500 CPU: 60736.6, 0.00977813/step Wall: 60736.6, 0.00977813/step, 13.6826 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44962500 1914.4436 10473.1248 6857.2010 82.0702 -81401.2636 520.0352 0.0000 0.0000 24359.7487 -37194.6402 309.5669 -61554.3888 -37012.5430 310.0608 188.3976 217.9879 351012.8382 3.9162 3.4336 LDB: ============= START OF LOAD BALANCING ============== 60738.8 LDB: ============== END OF LOAD BALANCING =============== 60738.8 LDB: =============== DONE WITH MIGRATION ================ 60738.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60739.2 LDB: Largest compute 77 load 0.045651 is 13.8% of average load 0.330433 LDB: Average compute 0.012426 is 3.8% of average load 0.330433 LDB: TIME 60739.2 LOAD: AVG 0.330433 MAX 0.357113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60739.2 LOAD: AVG 0.330433 MAX 0.357113 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60739.2 LOAD: AVG 0.330433 MAX 0.349239 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60739.2 LDB: =============== DONE WITH MIGRATION ================ 60739.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44963000 34.3804 -98.9081 173.594 -98.9081 -498.904 -196.523 173.594 -196.523 -520.046 GPRESSURE: 44963000 2.10769 -134.279 314.157 115.412 -378.139 -338.851 -219.634 -172.375 -574.031 PRESSAVG: 44963000 -62.3899 -3.99086 1.57148 -3.99085 53.5832 16.7531 1.57148 16.7531 1.07884 GPRESSAVG: 44963000 -61.2586 -4.13503 0.776254 -2.59171 53.5276 18.7254 -0.444965 14.7327 2.60871 TIMING: 44963000 CPU: 60741.5, 0.00978777/step Wall: 60741.5, 0.00978777/step, 13.6947 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44963000 1929.4684 10546.8740 6808.1778 87.0456 -81507.1224 594.5648 0.0000 0.0000 24509.5750 -37031.4168 311.4709 -61540.9919 -36856.9553 309.7362 -328.1899 -316.6873 350633.9842 -2.5759 -1.7074 PRESSURE: 44963500 528.558 -167.384 -194.383 -167.384 14.7613 -442.59 -194.383 -442.59 -546.304 GPRESSURE: 44963500 362.195 -60.5422 -288.19 -122.962 98.6806 -488.299 -185.482 -464.428 -480.413 PRESSAVG: 44963500 53.3357 -38.0608 15.9269 -38.0608 -13.8609 29.663 15.9269 29.663 11.2187 GPRESSAVG: 44963500 54.1232 -36.8689 14.0498 -39.325 -12.6185 31.3546 17.8487 28.328 10.3917 TIMING: 44963500 CPU: 60746.4, 0.00974646/step Wall: 60746.4, 0.00974646/step, 13.6356 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44963500 1984.1299 10450.0075 6869.1783 104.4073 -81685.2391 698.5354 0.0000 0.0000 24468.1048 -37110.8758 310.9439 -61578.9806 -36934.1192 310.5633 -0.9949 -6.5123 350538.7502 16.8978 17.2988 PRESSURE: 44964000 -416.99 -61.0698 248.086 -61.0698 -636.508 -75.8512 248.086 -75.8512 129.514 GPRESSURE: 44964000 -462.916 99.6893 144.404 -203.521 -482.511 -138.116 311.7 69.0845 139.202 PRESSAVG: 44964000 -17.7297 24.1183 19.7165 24.1183 17.0545 -19.9442 19.7165 -19.9442 9.38952 GPRESSAVG: 44964000 -16.1792 23.4503 19.4794 23.6272 16.4239 -18.3502 19.1648 -21.6758 10.5343 TIMING: 44964000 CPU: 60751.2, 0.00963989/step Wall: 60751.2, 0.00963989/step, 13.4851 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44964000 1890.7781 10467.3476 6874.4862 95.6102 -81294.9927 548.0812 0.0000 0.0000 24357.8114 -37060.8780 309.5422 -61418.6894 -36873.1029 310.0588 -307.9947 -268.7419 350347.4350 2.9048 3.5930 LDB: ============= START OF LOAD BALANCING ============== 60754.4 LDB: ============== END OF LOAD BALANCING =============== 60754.4 LDB: =============== DONE WITH MIGRATION ================ 60754.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60754.7 LDB: Largest compute 98 load 0.047564 is 14.5% of average load 0.328793 LDB: Average compute 0.012449 is 3.8% of average load 0.328793 LDB: TIME 60754.7 LOAD: AVG 0.328793 MAX 0.355177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60754.7 LOAD: AVG 0.328793 MAX 0.355177 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60754.7 LOAD: AVG 0.328793 MAX 0.347939 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60754.8 LDB: =============== DONE WITH MIGRATION ================ 60754.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44964500 225.107 -343.469 -352.965 -343.469 176.302 -96.2328 -352.965 -96.2328 -297.64 GPRESSURE: 44964500 350.324 -172.913 -318.292 -448.141 131.769 -143.841 -419.65 -149.159 -328.873 PRESSAVG: 44964500 6.22956 -11.6233 32.9306 -11.6233 19.616 21.5441 32.9306 21.5441 18.9142 GPRESSAVG: 44964500 4.77159 -11.3557 33.4969 -8.72861 17.989 21.3845 33.3109 21.6892 19.2865 TIMING: 44964500 CPU: 60756.1, 0.00976588/step Wall: 60756.1, 0.00976588/step, 13.66 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44964500 1923.4774 10399.3665 6872.6883 99.7156 -81585.0778 762.2458 0.0000 0.0000 24476.2122 -37051.3720 311.0469 -61527.5842 -36876.4806 310.3581 34.5899 51.0732 350382.9882 14.9199 14.0157 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 23.0828 78.5294 38.3609 78.5294 -109.866 76.7757 38.3609 76.7757 -215.458 GPRESSURE: 44965000 -78.7487 105.439 -80.6187 216.907 -110.771 14.5712 82.836 -98.1954 -148.182 PRESSAVG: 44965000 -34.1114 -55.3961 27.2667 -55.3961 31.3302 52.6157 27.2667 52.6157 -25.8748 GPRESSAVG: 44965000 -35.613 -56.1904 26.7804 -54.1427 32.9294 51.589 29.1948 54.1569 -26.7693 TIMING: 44965000 CPU: 60761, 0.00990486/step Wall: 60761, 0.00990486/step, 13.853 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44965000 1905.9845 10581.9446 6875.4803 84.7741 -81073.7901 397.9947 0.0000 0.0000 24393.5851 -36834.0267 309.9969 -61227.6119 -36656.6319 310.2133 -100.7470 -112.5672 351243.3550 -9.5520 -9.8176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44965000 PRESSURE: 44965500 333.212 287.352 67.1627 287.352 364.454 339.04 67.1627 339.04 -152.621 GPRESSURE: 44965500 312.252 301.545 27.5373 171.52 359.162 198.637 7.09636 201.624 -22.904 PRESSAVG: 44965500 -53.8927 -22.9203 6.42978 -22.9203 45.51 30.1188 6.42978 30.1188 3.73111 GPRESSAVG: 44965500 -52.1898 -21.3431 6.10854 -23.8026 44.8581 28.5963 6.77792 29.5141 1.9911 TIMING: 44965500 CPU: 60765.9, 0.00973772/step Wall: 60765.9, 0.00973772/step, 13.6179 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44965500 1864.8895 10432.7688 6842.9926 99.5596 -81290.0590 645.9114 0.0000 0.0000 24422.0994 -36981.8377 310.3592 -61403.9371 -36806.2216 311.2555 181.6817 216.1701 349522.8066 -1.5505 -1.7802 LDB: ============= START OF LOAD BALANCING ============== 60770 LDB: ============== END OF LOAD BALANCING =============== 60770 LDB: =============== DONE WITH MIGRATION ================ 60770 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60770.4 LDB: Largest compute 98 load 0.044698 is 13.6% of average load 0.329271 LDB: Average compute 0.012449 is 3.8% of average load 0.329271 LDB: TIME 60770.4 LOAD: AVG 0.329271 MAX 0.357085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60770.4 LOAD: AVG 0.329271 MAX 0.357085 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60770.4 LOAD: AVG 0.329271 MAX 0.348813 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60770.4 LDB: =============== DONE WITH MIGRATION ================ 60770.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44966000 -225.877 -96.4955 76.3223 -96.4955 132.996 61.8127 76.3223 61.8127 188.314 GPRESSURE: 44966000 -249.759 -6.04076 -30.6413 -27.9744 139.556 20.5795 82.8709 49.681 249.127 PRESSAVG: 44966000 -14.4127 -55.5737 -46.5986 -55.5737 43.0966 45.6341 -46.5986 45.6341 15.6211 GPRESSAVG: 44966000 -12.2541 -56.0581 -48.3853 -53.3784 42.427 44.6917 -44.9486 46.811 15.7152 TIMING: 44966000 CPU: 60770.8, 0.00975928/step Wall: 60770.8, 0.00975928/step, 13.6467 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44966000 1888.8164 10369.5485 6892.6948 92.8869 -81249.7019 555.1908 0.0000 0.0000 24424.9737 -37025.5908 310.3957 -61450.5645 -36846.5455 310.1901 31.8108 46.3079 350686.9363 14.7684 15.2960 PRESSURE: 44966500 -199.914 -126.339 -22.411 -126.339 -124.815 420.524 -22.411 420.524 -248.69 GPRESSURE: 44966500 -165.969 -26.565 -141.407 -0.147881 -79.1943 464.416 35.3792 447.084 -246.994 PRESSAVG: 44966500 -10.3261 -37.5108 -16.8416 -37.5108 51.2874 25.6394 -16.8416 25.6394 -19.0345 GPRESSAVG: 44966500 -10.2647 -37.7748 -15.1881 -37.8667 49.1543 26.3776 -16.433 25.8769 -18.5407 TIMING: 44966500 CPU: 60775.6, 0.00971236/step Wall: 60775.6, 0.00971236/step, 13.5798 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44966500 1883.1333 10402.3571 6838.0090 90.1421 -81393.1797 756.8032 0.0000 0.0000 24183.4803 -37239.2546 307.3268 -61422.7349 -37066.0036 309.2723 -191.1396 -164.0526 351124.9741 7.3089 6.7830 PRESSURE: 44967000 97.9411 8.89009 -101.463 8.89009 91.0183 23.957 -101.463 23.957 114.177 GPRESSURE: 44967000 238.013 197.436 -107.6 90.047 -72.7267 -116.426 -7.97415 -78.8999 129.948 PRESSAVG: 44967000 -77.3085 -38.8976 -30.3253 -38.8976 -6.74285 24.3124 -30.3253 24.3124 -20.7128 GPRESSAVG: 44967000 -76.8873 -40.0083 -30.2015 -38.4665 -5.04986 24.7958 -32.7351 25.3382 -20.1132 TIMING: 44967000 CPU: 60780.5, 0.0096448/step Wall: 60780.5, 0.0096448/step, 13.484 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44967000 1885.4214 10388.5108 6856.3257 88.8756 -81306.2505 629.6445 0.0000 0.0000 24402.8312 -37054.6412 310.1144 -61457.4724 -36884.1034 309.6701 101.0453 98.4113 351680.6911 -34.9214 -34.0168 LDB: ============= START OF LOAD BALANCING ============== 60785.6 LDB: ============== END OF LOAD BALANCING =============== 60785.6 LDB: =============== DONE WITH MIGRATION ================ 60785.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60786 LDB: Largest compute 107 load 0.042738 is 13.0% of average load 0.329998 LDB: Average compute 0.012456 is 3.8% of average load 0.329998 LDB: TIME 60786 LOAD: AVG 0.329998 MAX 0.354488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60786 LOAD: AVG 0.329998 MAX 0.354488 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60786 LOAD: AVG 0.329998 MAX 0.349189 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60786 LDB: =============== DONE WITH MIGRATION ================ 60786 Info: useSync: 1 useProxySync: 0 PRESSURE: 44967500 -386.8 -15.6183 2.5997 -15.6183 473.02 -266.196 2.5997 -266.196 146.257 GPRESSURE: 44967500 -275.556 -162.323 -25.3175 -0.436819 508.969 -50.3689 39.4394 -270.635 47.1248 PRESSAVG: 44967500 -37.5321 -74.2464 -41.3138 -74.2464 52.9164 21.6325 -41.3138 21.6325 15.179 GPRESSAVG: 44967500 -37.9903 -74.689 -41.6803 -75.4086 52.9426 21.5664 -41.9056 22.4193 15.6636 TIMING: 44967500 CPU: 60785.3, 0.00975446/step Wall: 60785.3, 0.00975447/step, 13.6359 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44967500 1889.5322 10395.6392 6851.8367 93.3004 -80958.2140 599.2107 0.0000 0.0000 24413.3035 -36715.3913 310.2474 -61128.6949 -36537.8339 310.1881 77.4921 93.5126 351113.2943 10.1878 10.2053 PRESSURE: 44968000 174.507 -153.321 -184.677 -153.321 -165.604 -156.474 -184.677 -156.474 -162.257 GPRESSURE: 44968000 235.614 -278.22 -217.501 -211.32 -122.73 17.2533 -142.55 -245.66 -213.399 PRESSAVG: 44968000 16.5876 -26.5249 -10.1692 -26.5249 10.0486 7.95181 -10.1692 7.95181 -2.01147 GPRESSAVG: 44968000 13.9519 -26.4558 -8.76883 -26.4057 8.56876 6.75295 -9.85452 7.37254 -2.10169 TIMING: 44968000 CPU: 60790.2, 0.00970376/step Wall: 60790.2, 0.00970376/step, 13.5637 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44968000 1915.4167 10428.9854 6846.6622 89.6819 -81151.0236 552.3883 0.0000 0.0000 24282.1245 -37035.7647 308.5804 -61317.8891 -36863.1127 310.6972 -51.1179 -33.5053 351326.6739 8.2082 6.8063 PRESSURE: 44968500 -295.018 -210.967 164.975 -210.967 178.384 167.044 164.975 167.044 372.218 GPRESSURE: 44968500 -177.499 -276.804 155.931 -154.448 127.664 427.924 80.2417 -18.459 404.808 PRESSAVG: 44968500 59.0598 -59.6194 42.163 -59.6194 -30.0012 30.9089 42.163 30.9089 16.5457 GPRESSAVG: 44968500 57.908 -60.8489 42.5956 -60.2229 -30.2054 32.3427 42.5101 31.9489 16.628 TIMING: 44968500 CPU: 60795.1, 0.00974114/step Wall: 60795.1, 0.00974114/step, 13.6146 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44968500 1868.5006 10433.1130 6822.8858 83.3990 -81110.7253 574.9291 0.0000 0.0000 24243.8638 -37084.0340 308.0942 -61327.8978 -36906.1805 310.2720 85.1946 118.3244 349889.4199 15.2014 14.7769 LDB: ============= START OF LOAD BALANCING ============== 60801.1 LDB: ============== END OF LOAD BALANCING =============== 60801.1 LDB: =============== DONE WITH MIGRATION ================ 60801.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60801.5 LDB: Largest compute 98 load 0.043795 is 13.3% of average load 0.330216 LDB: Average compute 0.012454 is 3.8% of average load 0.330216 LDB: TIME 60801.5 LOAD: AVG 0.330216 MAX 0.355828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60801.5 LOAD: AVG 0.330216 MAX 0.355828 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60801.5 LOAD: AVG 0.330216 MAX 0.348887 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60801.5 LDB: =============== DONE WITH MIGRATION ================ 60801.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44969000 -225.952 116.853 -208.046 116.853 302.35 -125.099 -208.046 -125.099 300.511 GPRESSURE: 44969000 -164.436 192.689 -207.844 205.152 148.98 25.7313 -241.592 -110.442 406.006 PRESSAVG: 44969000 -17.4605 -51.9646 2.66948 -51.9646 -49.4835 41.8784 2.66948 41.8784 -6.75189 GPRESSAVG: 44969000 -19.9041 -52.4886 2.40414 -50.503 -48.6073 41.5317 0.865985 42.7675 -5.89115 TIMING: 44969000 CPU: 60799.9, 0.0097636/step Wall: 60799.9, 0.0097636/step, 13.6446 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44969000 1895.5052 10424.1983 6840.1469 100.7023 -81524.0829 786.2368 0.0000 0.0000 24310.3242 -37166.9693 308.9388 -61477.2935 -36989.3079 310.3347 125.6361 130.1833 349786.0476 -24.5653 -24.8009 PRESSURE: 44969500 175.321 -309.94 226.698 -309.94 93.8712 93.6667 226.698 93.6667 86.8838 GPRESSURE: 44969500 36.2721 -289.356 265.118 -182.187 325.018 103.378 163.726 86.5912 49.277 PRESSAVG: 44969500 -0.925077 -34.9942 50.8932 -34.9942 -24.5599 -17.2458 50.8932 -17.2458 0.964628 GPRESSAVG: 44969500 -2.43182 -33.2729 52.6912 -36.6797 -25.0055 -16.9284 50.5489 -18.1104 0.0793032 TIMING: 44969500 CPU: 60804.8, 0.00974314/step Wall: 60804.8, 0.00974314/step, 13.6147 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44969500 1871.3414 10483.3432 6881.2522 92.0474 -81351.6649 623.1577 0.0000 0.0000 24298.4593 -37102.0637 308.7880 -61400.5230 -36932.7851 309.6983 118.6920 136.8557 348864.3883 -8.1735 -9.1193 WRITING COORDINATES TO DCD FILE AT STEP 44970000 WRITING COORDINATES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44970000 -66.139 -379.206 46.9831 -379.206 105.13 6.69183 46.9831 6.69183 -427.68 GPRESSURE: 44970000 62.4973 -197.094 126.029 -219.283 -14.8123 54.4845 58.5879 -300.234 -400.077 PRESSAVG: 44970000 0.540191 -7.56458 42.7197 -7.56458 -1.68707 -18.9583 42.7197 -18.9583 24.0871 GPRESSAVG: 44970000 2.35014 -8.23621 41.6997 -7.70969 -3.61882 -18.8063 41.6286 -18.3182 24.0358 TIMING: 44970000 CPU: 60809.7, 0.00978406/step Wall: 60809.7, 0.00978406/step, 13.6705 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44970000 1961.0396 10542.2525 6823.6136 77.1042 -81425.0727 586.1779 0.0000 0.0000 24098.7517 -37336.1332 306.2501 -61434.8849 -37165.1163 309.5377 -129.5630 -117.4639 350247.9535 7.6467 7.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44970000 WRITING VELOCITIES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44970500 22.5834 199.745 238.767 199.745 -249.135 -302.925 238.767 -302.925 307.925 GPRESSURE: 44970500 -56.161 252.013 270.567 222.569 -148.404 -256.899 101.41 -162.836 396.693 PRESSAVG: 44970500 25.072 -23.5281 77.2908 -23.5281 -1.12365 -1.27271 77.2908 -1.27271 0.754807 GPRESSAVG: 44970500 25.0011 -22.5053 76.275 -23.448 2.30024 -0.781714 77.5355 -2.35194 1.28942 TIMING: 44970500 CPU: 60814.7, 0.00990669/step Wall: 60814.7, 0.00990669/step, 13.8405 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44970500 1898.9643 10495.5088 6822.3193 91.2131 -81748.7630 755.4671 0.0000 0.0000 24387.0194 -37298.2709 309.9134 -61685.2904 -37120.5058 309.5649 27.1244 64.0426 350852.3116 8.2344 9.5303 LDB: ============= START OF LOAD BALANCING ============== 60816.9 LDB: ============== END OF LOAD BALANCING =============== 60816.9 LDB: =============== DONE WITH MIGRATION ================ 60816.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60817.2 LDB: Largest compute 2504 load 0.044193 is 13.4% of average load 0.328606 LDB: Average compute 0.012456 is 3.8% of average load 0.328606 LDB: TIME 60817.2 LOAD: AVG 0.328606 MAX 0.358567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60817.2 LOAD: AVG 0.328606 MAX 0.358567 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60817.2 LOAD: AVG 0.328606 MAX 0.347428 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60817.2 LDB: =============== DONE WITH MIGRATION ================ 60817.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44971000 436.444 -36.4002 190.501 -36.4002 -4.76308 235.934 190.501 235.934 -107.994 GPRESSURE: 44971000 542.648 57.8761 21.0855 -75.5373 -108.011 291.628 288.843 313.568 -73.245 PRESSAVG: 44971000 -2.23731 -33.6794 14.899 -33.6794 14.1252 -45.7971 14.899 -45.7971 -11.9712 GPRESSAVG: 44971000 -3.46325 -36.0162 12.8473 -33.4675 13.9883 -43.8733 17.0829 -45.818 -11.3003 TIMING: 44971000 CPU: 60819.5, 0.00971609/step Wall: 60819.5, 0.00971609/step, 13.5728 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44971000 1907.7018 10525.8805 6843.9716 88.8900 -81535.8877 795.9677 0.0000 0.0000 24239.5958 -37133.8803 308.0399 -61373.4761 -36951.3010 310.0767 107.8958 120.4641 350854.2853 -0.0278 -0.2584 PRESSURE: 44971500 69.063 -118.713 -255.039 -118.713 294.774 -425.59 -255.039 -425.59 132.723 GPRESSURE: 44971500 94.9381 -43.1206 -263.228 -75.9413 248.883 -350.899 -105.189 -441.403 239.739 PRESSAVG: 44971500 -20.2424 -22.7268 45.2562 -22.7268 24.2939 13.9022 45.2562 13.9022 10.4185 GPRESSAVG: 44971500 -19.9767 -23.8407 44.7526 -20.8876 26.9766 14.6123 45.5525 13.7135 9.67971 TIMING: 44971500 CPU: 60824.4, 0.00973826/step Wall: 60824.4, 0.00973826/step, 13.6025 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44971500 1952.0871 10525.7893 6881.5129 98.1923 -81341.5049 704.9507 0.0000 0.0000 24274.3282 -36904.6443 308.4813 -61178.9725 -36725.4459 310.8900 165.5199 194.5202 351387.7389 4.8234 5.5599 PRESSURE: 44972000 -598.487 125.144 138.94 125.144 -96.9309 -232.145 138.94 -232.145 -226.234 GPRESSURE: 44972000 -572.52 74.0518 73.4512 31.7068 -95.2254 -114.025 99.2548 -145.372 -153.072 PRESSAVG: 44972000 39.4502 -35.5129 66.1017 -35.5129 -19.8411 -26.2442 66.1017 -26.2442 -5.36499 GPRESSAVG: 44972000 37.1838 -35.8675 66.4238 -34.6451 -19.6844 -27.7667 65.8078 -25.6772 -5.37789 TIMING: 44972000 CPU: 60829.3, 0.00975383/step Wall: 60829.3, 0.00975383/step, 13.6228 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44972000 1902.3234 10517.7864 6789.4554 84.8185 -81285.8264 466.0597 0.0000 0.0000 24513.7377 -37011.6452 311.5238 -61525.3829 -36827.3846 310.7523 -307.2176 -273.6060 351326.5762 4.7481 4.0405 LDB: ============= START OF LOAD BALANCING ============== 60832.4 LDB: ============== END OF LOAD BALANCING =============== 60832.4 LDB: =============== DONE WITH MIGRATION ================ 60832.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60832.8 LDB: Largest compute 2504 load 0.042943 is 13.0% of average load 0.330707 LDB: Average compute 0.012486 is 3.8% of average load 0.330707 LDB: TIME 60832.8 LOAD: AVG 0.330707 MAX 0.362409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60832.8 LOAD: AVG 0.330707 MAX 0.362409 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60832.8 LOAD: AVG 0.330707 MAX 0.349893 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60832.8 LDB: =============== DONE WITH MIGRATION ================ 60832.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44972500 490.285 -159.399 -48.1273 -159.399 391.802 24.1373 -48.1273 24.1373 108.509 GPRESSURE: 44972500 535.672 -191.007 30.4359 -92.1834 355.623 41.0455 84.1305 89.5837 103.695 PRESSAVG: 44972500 42.4025 -55.6783 13.0627 -55.6783 -54.6843 25.2661 13.0627 25.2661 18.1732 GPRESSAVG: 44972500 41.5807 -56.8398 13.4118 -54.3574 -54.9708 25.9977 12.5347 26.5066 16.9358 TIMING: 44972500 CPU: 60834.2, 0.00980552/step Wall: 60834.2, 0.00980552/step, 13.6937 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44972500 1869.1954 10383.8826 6906.8666 95.3121 -81497.1882 649.4545 0.0000 0.0000 24487.9583 -37104.5187 311.1962 -61592.4770 -36914.2542 310.0229 330.1988 331.6637 348598.6094 1.9638 1.1819 PRESSURE: 44973000 -361.695 37.0964 119.449 37.0964 -207.947 -24.5292 119.449 -24.5292 -341.641 GPRESSURE: 44973000 -232.109 79.9571 104.373 21.1408 -333.885 -104.731 90.1276 108.363 -327.839 PRESSAVG: 44973000 62.6591 3.67926 -1.31351 3.67926 -27.5389 10.9852 -1.31351 10.9852 -37.1762 GPRESSAVG: 44973000 60.6835 4.08317 -2.49888 4.02016 -27.9732 9.00436 0.152601 8.69805 -37.079 TIMING: 44973000 CPU: 60839, 0.00971414/step Wall: 60839, 0.00971414/step, 13.5647 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44973000 1933.2892 10514.8928 6851.6354 81.6295 -81009.0706 283.5985 0.0000 0.0000 24457.8557 -36886.1694 310.8136 -61344.0251 -36709.0103 310.7266 -303.7612 -297.9445 350405.5974 -0.6854 -1.4563 PRESSURE: 44973500 -623.275 -233.535 42.3996 -233.535 128.935 -54.6257 42.3996 -54.6257 -358.225 GPRESSURE: 44973500 -581.866 -198.219 43.2042 -193.415 158.816 -95.6754 -4.62653 153.5 -415.547 PRESSAVG: 44973500 -13.0873 -14.1665 -17.7592 -14.1665 28.8342 -35.1395 -17.7592 -35.1395 -37.3809 GPRESSAVG: 44973500 -11.8536 -15.1818 -17.7211 -14.6872 29.3473 -34.6759 -17.867 -36.7806 -37.7857 TIMING: 44973500 CPU: 60843.9, 0.00965985/step Wall: 60843.9, 0.00965985/step, 13.4876 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44973500 1871.0386 10471.2691 6850.4787 89.4831 -81132.1510 430.1438 0.0000 0.0000 24500.0346 -36919.7029 311.3496 -61419.7376 -36742.6024 310.5770 -284.1883 -279.5324 350209.6695 -7.2114 -6.7640 LDB: ============= START OF LOAD BALANCING ============== 60848 LDB: ============== END OF LOAD BALANCING =============== 60848 LDB: =============== DONE WITH MIGRATION ================ 60848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60848.4 LDB: Largest compute 98 load 0.045917 is 13.9% of average load 0.330733 LDB: Average compute 0.012467 is 3.8% of average load 0.330733 LDB: TIME 60848.4 LOAD: AVG 0.330733 MAX 0.362513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60848.4 LOAD: AVG 0.330733 MAX 0.362513 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60848.4 LOAD: AVG 0.330733 MAX 0.350351 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60848.4 LDB: =============== DONE WITH MIGRATION ================ 60848.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44974000 -406.947 218.376 180.177 218.376 -402.664 -8.92994 180.177 -8.92994 -227.376 GPRESSURE: 44974000 -279.915 241.305 270.216 50.0048 -398.937 23.1721 21.4757 14.6557 -319.75 PRESSAVG: 44974000 6.83601 5.00294 17.8197 5.00294 -1.28402 -32.3177 17.8197 -32.3177 10.2989 GPRESSAVG: 44974000 5.92066 7.52906 18.7425 3.29401 -1.09676 -31.8895 16.4403 -30.0784 10.1777 TIMING: 44974000 CPU: 60848.8, 0.00980987/step Wall: 60848.8, 0.00980987/step, 13.6957 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44974000 1923.2355 10475.7027 6822.8580 99.0611 -81260.0082 484.0670 0.0000 0.0000 24401.8656 -37053.2182 310.1021 -61455.0839 -36877.0139 311.1916 -345.6625 -332.8671 353076.3905 5.2836 5.0005 PRESSURE: 44974500 -761.696 -302.715 -315.986 -302.715 -269.877 394.433 -315.986 394.433 -466.52 GPRESSURE: 44974500 -734.971 -278.594 -331.914 -280.075 -123.692 317.856 -239.354 400.163 -504.681 PRESSAVG: 44974500 -10.7859 -78.5076 72.6832 -78.5076 -20.2612 15.1705 72.6832 15.1705 -36.4204 GPRESSAVG: 44974500 -10.7978 -80.9027 70.794 -77.9656 -18.2034 14.959 75.0842 11.2873 -36.4547 TIMING: 44974500 CPU: 60853.6, 0.0096909/step Wall: 60853.6, 0.0096909/step, 13.5282 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44974500 1954.7292 10369.5669 6880.8559 92.0469 -80951.1445 315.5880 0.0000 0.0000 24382.4601 -36955.8976 309.8555 -61338.3576 -36782.6443 310.4105 -499.3644 -454.4481 352060.0582 -22.4891 -21.8187 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 459.625 157.252 -67.8421 157.252 371.771 -625.422 -67.8421 -625.422 -157.839 GPRESSURE: 44975000 416.102 231.834 -150.415 126.1 357.519 -590.534 -188.975 -377.99 -76.8937 PRESSAVG: 44975000 -29.7418 -92.3512 -40.9075 -92.3512 -10.9334 35.0541 -40.9075 35.0541 3.23928 GPRESSAVG: 44975000 -29.9464 -89.3758 -40.1904 -92.4807 -9.9807 35.6692 -39.9603 36.7923 4.4908 TIMING: 44975000 CPU: 60858.5, 0.00987409/step Wall: 60858.5, 0.00987409/step, 13.7826 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44975000 1950.2025 10406.9855 6857.7442 98.9603 -81387.2811 657.7190 0.0000 0.0000 24300.0152 -37115.6544 308.8078 -61415.6696 -36936.5811 309.2493 224.5190 232.2425 349885.5898 -12.4786 -11.8121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44975000 LDB: ============= START OF LOAD BALANCING ============== 60863.6 LDB: ============== END OF LOAD BALANCING =============== 60863.6 LDB: =============== DONE WITH MIGRATION ================ 60863.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60864 LDB: Largest compute 2504 load 0.046417 is 14.0% of average load 0.331375 LDB: Average compute 0.012437 is 3.8% of average load 0.331375 LDB: TIME 60864 LOAD: AVG 0.331375 MAX 0.358461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60864 LOAD: AVG 0.331375 MAX 0.358461 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60864 LOAD: AVG 0.331375 MAX 0.350823 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60864 LDB: =============== DONE WITH MIGRATION ================ 60864 Info: useSync: 1 useProxySync: 0 PRESSURE: 44975500 80.5131 -116.087 -2.79789 -116.087 204.431 260.122 -2.79789 260.122 -107.381 GPRESSURE: 44975500 19.9854 -39.6223 -55.567 -165.865 178.605 290.983 -83.4514 51.1225 -26.2956 PRESSAVG: 44975500 29.6395 -33.6331 48.7321 -33.6331 -28.6964 5.41183 48.7321 5.41183 -29.4743 GPRESSAVG: 44975500 28.0874 -34.088 48.4874 -35.5712 -27.5833 5.54916 49.5059 3.79159 -30.7442 TIMING: 44975500 CPU: 60863.4, 0.00970508/step Wall: 60863.4, 0.00970508/step, 13.5453 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44975500 1902.2224 10282.0363 6901.6720 94.5903 -81126.7382 434.4987 0.0000 0.0000 24050.8154 -37460.9031 305.6409 -61511.7185 -37279.0916 308.6978 59.1874 57.4315 349969.7317 -9.5104 -10.0800 PRESSURE: 44976000 129.032 33.4027 97.5069 33.4027 -237.658 265.243 97.5069 265.243 -34.9633 GPRESSURE: 44976000 4.29334 0.904469 132.775 95.2397 -213.024 380.162 141.07 251.436 132.611 PRESSAVG: 44976000 20.8804 9.24647 72.4931 9.24647 -8.40434 36.5627 72.4931 36.5627 3.29614 GPRESSAVG: 44976000 20.7047 7.84927 73.1999 9.53977 -8.69133 36.3983 71.7067 37.0088 3.03594 TIMING: 44976000 CPU: 60868.3, 0.00977119/step Wall: 60868.3, 0.00977119/step, 13.6362 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44976000 1936.7534 10363.6121 6808.7097 86.0197 -81444.2518 717.3472 0.0000 0.0000 24230.5800 -37301.2296 307.9254 -61531.8096 -37130.5656 308.2034 -47.8634 -25.3733 350466.5064 5.2574 5.0164 PRESSURE: 44976500 -67.5231 -82.8855 163.249 -82.8855 232.267 32.4224 163.249 32.4224 373.487 GPRESSURE: 44976500 72.275 -37.0135 134.248 -189.027 205.219 108.636 259.529 99.7004 270.377 PRESSAVG: 44976500 10.8922 4.1013 49.8757 4.1013 -41.3437 -7.79282 49.8757 -7.79282 -19.3328 GPRESSAVG: 44976500 10.9144 4.75329 51.1871 4.79145 -42.3601 -8.69012 48.9281 -6.56142 -19.4005 TIMING: 44976500 CPU: 60873.1, 0.00970742/step Wall: 60873.1, 0.00970742/step, 13.5459 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44976500 1870.3219 10431.7979 6848.2880 93.7060 -81229.5120 503.5333 0.0000 0.0000 24537.9144 -36943.9506 311.8310 -61481.8650 -36768.7832 310.5755 179.4102 182.6236 349219.3033 -16.5948 -16.9487 LDB: ============= START OF LOAD BALANCING ============== 60879.2 LDB: ============== END OF LOAD BALANCING =============== 60879.2 LDB: =============== DONE WITH MIGRATION ================ 60879.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60879.6 LDB: Largest compute 107 load 0.041069 is 12.5% of average load 0.329700 LDB: Average compute 0.012469 is 3.8% of average load 0.329700 LDB: TIME 60879.6 LOAD: AVG 0.3297 MAX 0.357745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60879.6 LOAD: AVG 0.3297 MAX 0.357745 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60879.6 LOAD: AVG 0.3297 MAX 0.348836 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60879.6 LDB: =============== DONE WITH MIGRATION ================ 60879.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44977000 149.022 45.2484 -364.566 45.2484 21.4876 -40.4513 -364.566 -40.4513 -273.223 GPRESSURE: 44977000 301.636 39.4567 -364.681 -36.57 -39.107 14.5646 -233.007 38.8343 -223.589 PRESSAVG: 44977000 -3.37803 15.0164 5.94373 15.0164 -25.9079 25.1194 5.94373 25.1194 -4.1026 GPRESSAVG: 44977000 -2.7372 13.7808 6.14091 15.9396 -27.0661 24.8399 8.09151 26.0285 -2.54516 TIMING: 44977000 CPU: 60878, 0.00978408/step Wall: 60878, 0.00978408/step, 13.6515 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44977000 1902.4436 10452.0729 6870.6918 96.4101 -81216.5227 543.3830 0.0000 0.0000 24588.5919 -36762.9293 312.4750 -61351.5212 -36585.8977 310.8240 -34.2377 12.9800 350427.8415 -11.1295 -10.7828 PRESSURE: 44977500 145.778 128.475 -15.413 128.475 446.554 -100.652 -15.413 -100.652 260.196 GPRESSURE: 44977500 258.074 69.6519 106.578 196.635 378.323 -1.98682 -10.7154 17.9166 243.124 PRESSAVG: 44977500 -39.3724 -16.0061 -24.2614 -16.0061 5.19452 -14.5519 -24.2614 -14.5519 0.377018 GPRESSAVG: 44977500 -38.958 -14.7511 -23.5017 -17.3271 3.20359 -14.9603 -23.8032 -16.6431 0.0139883 TIMING: 44977500 CPU: 60882.9, 0.00974854/step Wall: 60882.9, 0.00974854/step, 13.6006 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44977500 1918.2172 10433.2954 6826.1697 86.2172 -81409.3366 767.3137 0.0000 0.0000 24363.5695 -37014.5540 309.6154 -61378.1234 -36838.5728 310.5634 284.1760 293.1735 350610.3723 -11.2669 -11.9135 PRESSURE: 44978000 -430.841 -387.048 133.84 -387.048 147.298 -128.348 133.84 -128.348 280.371 GPRESSURE: 44978000 -237.694 -384.97 194.466 -473.191 19.4276 -99.5788 189.816 -359.931 227.15 PRESSAVG: 44978000 -28.2966 7.88236 1.92163 7.88236 73.4838 -39.1645 1.92163 -39.1645 4.24633 GPRESSAVG: 44978000 -27.9088 8.76909 3.74157 11.0898 71.9782 -39.5034 0.31737 -37.9799 4.37056 TIMING: 44978000 CPU: 60887.8, 0.00983135/step Wall: 60887.8, 0.00983135/step, 13.7147 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44978000 1941.6946 10346.8328 6874.3025 95.4800 -81657.8141 807.8607 0.0000 0.0000 24468.2144 -37123.4292 310.9453 -61591.6436 -36943.8297 310.0560 -1.0576 2.9611 350924.1580 16.4779 16.1467 PRESSURE: 44978500 -599.614 349.866 250.278 349.866 -219.269 324.052 250.278 324.052 -1101.78 GPRESSURE: 44978500 -561.412 517.424 315.777 329.93 -173.219 529.926 123.966 245.756 -1145.88 PRESSAVG: 44978500 2.83183 -23.7348 4.51685 -23.7348 44.2164 -7.34214 4.51685 -7.34214 -8.83283 GPRESSAVG: 44978500 2.05367 -24.4797 2.34763 -23.4843 46.3438 -6.47527 4.80097 -8.27758 -8.71574 TIMING: 44978500 CPU: 60892.7, 0.00971584/step Wall: 60892.7, 0.00971584/step, 13.5522 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44978500 1919.0309 10454.3014 6886.6399 85.1210 -81282.5204 562.5246 0.0000 0.0000 24523.0914 -36851.8111 311.6426 -61374.9025 -36676.1600 310.4664 -640.2196 -626.8367 351174.5185 12.7385 13.2272 LDB: ============= START OF LOAD BALANCING ============== 60894.9 LDB: ============== END OF LOAD BALANCING =============== 60894.9 LDB: =============== DONE WITH MIGRATION ================ 60894.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60895.3 LDB: Largest compute 107 load 0.046540 is 14.1% of average load 0.330699 LDB: Average compute 0.012470 is 3.8% of average load 0.330699 LDB: TIME 60895.3 LOAD: AVG 0.330699 MAX 0.355574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60895.3 LOAD: AVG 0.330699 MAX 0.355574 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60895.3 LOAD: AVG 0.330699 MAX 0.34988 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60895.3 LDB: =============== DONE WITH MIGRATION ================ 60895.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44979000 -447.888 -83.6073 -16.852 -83.6073 -471.026 -35.1209 -16.852 -35.1209 -183.015 GPRESSURE: 44979000 -396.571 -54.0225 -111.236 -0.319666 -493.838 -111.57 -145.985 -103.758 -156.797 PRESSAVG: 44979000 -33.7558 -56.6593 -49.3351 -56.6593 52.2617 6.70754 -49.3351 6.70754 9.5522 GPRESSAVG: 44979000 -34.662 -56.1372 -50.295 -57.6743 52.378 6.57189 -48.7463 7.22726 9.78231 TIMING: 44979000 CPU: 60897.5, 0.00971831/step Wall: 60897.5, 0.00971831/step, 13.5543 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44979000 1925.8427 10399.2422 6792.5196 82.8000 -81230.2623 545.6959 0.0000 0.0000 24419.8788 -37064.2831 310.3310 -61484.1619 -36880.1943 310.6381 -367.3095 -349.0687 351684.8245 9.3527 9.1661 PRESSURE: 44979500 625.311 -291.56 -215.443 -291.56 -87.1705 48.309 -215.443 48.309 535.174 GPRESSURE: 44979500 618.229 -216.005 -131.309 -97.3351 -69.3022 -45.1135 -119.11 27.386 520.789 PRESSAVG: 44979500 -68.7883 -49.3493 -25.7531 -49.3493 24.9349 -50.4098 -25.7531 -50.4098 12.4452 GPRESSAVG: 44979500 -68.9961 -49.5375 -25.5702 -48.1165 24.4106 -49.5817 -27.2512 -52.146 12.6889 TIMING: 44979500 CPU: 60902.4, 0.00970763/step Wall: 60902.4, 0.00970763/step, 13.5381 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44979500 1892.3344 10360.0403 6818.1914 98.7902 -81631.6592 912.7379 0.0000 0.0000 24395.9689 -37153.5961 310.0271 -61549.5650 -36970.2416 310.0580 357.7716 356.5718 351014.8950 -10.4694 -10.6322 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 -292.696 -31.1657 -20.9317 -31.1657 139.037 -140.53 -20.9317 -140.53 54.2874 GPRESSURE: 44980000 -289.477 132.52 -94.4182 -6.99717 130.186 -49.262 165.479 -209.909 102.674 PRESSAVG: 44980000 -30.5782 -21.5547 4.0326 -21.5547 46.6798 13.3404 4.0326 13.3404 21.6955 GPRESSAVG: 44980000 -29.0465 -18.6955 2.45477 -21.2919 46.0611 11.2118 6.48288 12.0836 21.4938 TIMING: 44980000 CPU: 60907.3, 0.00978787/step Wall: 60907.3, 0.00978787/step, 13.6486 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44980000 1815.4451 10399.4364 6830.5737 93.3001 -81291.5797 508.7016 0.0000 0.0000 24508.5890 -37135.5338 311.4583 -61644.1228 -36962.0951 309.8978 -33.1242 -18.8722 350474.4302 12.5990 12.8361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44980000 LDB: ============= START OF LOAD BALANCING ============== 60910.4 LDB: ============== END OF LOAD BALANCING =============== 60910.4 LDB: =============== DONE WITH MIGRATION ================ 60910.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60910.8 LDB: Largest compute 107 load 0.043989 is 13.4% of average load 0.329130 LDB: Average compute 0.012462 is 3.8% of average load 0.329130 LDB: TIME 60910.8 LOAD: AVG 0.32913 MAX 0.362329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60910.8 LOAD: AVG 0.32913 MAX 0.362329 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60910.8 LOAD: AVG 0.32913 MAX 0.347608 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60910.9 LDB: =============== DONE WITH MIGRATION ================ 60910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44980500 125.608 164.514 409.04 164.514 783.152 -130.736 409.04 -130.736 793.078 GPRESSURE: 44980500 311.616 180.474 368.993 136.437 600.553 -134.622 441.71 -270.952 787.721 PRESSAVG: 44980500 -25.5424 -10.6673 48.4205 -10.6673 26.507 40.0584 48.4205 40.0584 -19.3403 GPRESSAVG: 44980500 -27.358 -12.704 49.3089 -10.4223 26.4909 42.0945 45.9963 40.3722 -18.6117 TIMING: 44980500 CPU: 60912.1, 0.00973591/step Wall: 60912.1, 0.00973591/step, 13.5748 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44980500 1915.4438 10392.6378 6861.2374 84.5562 -81576.5884 732.7037 0.0000 0.0000 24402.3634 -37187.6461 310.1084 -61590.0095 -37000.9940 309.7934 567.2795 566.6300 350335.0848 -6.1252 -6.4930 PRESSURE: 44981000 156.188 458.873 -131.471 458.873 -236.612 155.483 -131.471 155.483 -280.957 GPRESSURE: 44981000 60.3458 457.371 -101.642 434.722 -200.981 184.587 -85.6393 94.9882 -139.769 PRESSAVG: 44981000 -44.8355 29.8397 29.341 29.8397 36.152 -0.411382 29.341 -0.411382 6.42464 GPRESSAVG: 44981000 -45.0647 30.3325 29.4712 29.7975 39.0825 -1.08756 30.077 1.29901 6.81536 TIMING: 44981000 CPU: 60917, 0.00976898/step Wall: 60917, 0.00976898/step, 13.6196 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44981000 1903.3479 10306.3014 6868.4794 84.5961 -81361.0017 632.6752 0.0000 0.0000 24341.5006 -37224.1012 309.3350 -61565.6018 -37043.7241 309.3287 -120.4606 -93.4680 350272.1259 -0.7530 0.2777 PRESSURE: 44981500 193.687 88.4962 -360.243 88.4962 -217.277 -108.352 -360.243 -108.352 -256.662 GPRESSURE: 44981500 248.522 -66.5259 -225.081 -29.6857 -235.25 -213.664 -264.695 26.9486 -214.775 PRESSAVG: 44981500 -32.3269 -7.54834 32.1813 -7.54834 56.2074 -6.17888 32.1813 -6.17888 28.6501 GPRESSAVG: 44981500 -31.209 -6.54434 31.3823 -6.58573 55.5263 -7.16657 32.6344 -7.50213 30.0492 TIMING: 44981500 CPU: 60921.9, 0.00975782/step Wall: 60921.9, 0.00975782/step, 13.6027 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44981500 1920.5097 10421.3455 6858.9727 93.1703 -81305.8180 514.5112 0.0000 0.0000 24176.8773 -37320.4313 307.2429 -61497.3086 -37146.6876 308.8127 -93.4173 -67.1677 348624.1145 17.5102 18.1222 LDB: ============= START OF LOAD BALANCING ============== 60926.1 LDB: ============== END OF LOAD BALANCING =============== 60926.1 LDB: =============== DONE WITH MIGRATION ================ 60926.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60926.4 LDB: Largest compute 98 load 0.047783 is 14.4% of average load 0.331142 LDB: Average compute 0.012473 is 3.8% of average load 0.331142 LDB: TIME 60926.4 LOAD: AVG 0.331142 MAX 0.383489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60926.5 LOAD: AVG 0.331142 MAX 0.383489 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60926.5 LOAD: AVG 0.331142 MAX 0.350653 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60926.5 LDB: =============== DONE WITH MIGRATION ================ 60926.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44982000 -68.2073 -87.2686 204.461 -87.2686 17.3595 199.978 204.461 199.978 -345.001 GPRESSURE: 44982000 -80.9616 -56.5969 176.417 -148.765 19.5484 252.647 290.146 105.098 -239.583 PRESSAVG: 44982000 32.5882 -5.06567 16.2884 -5.06567 -22.787 10.2743 16.2884 10.2743 9.8173 GPRESSAVG: 44982000 31.666 -4.70991 15.8065 -5.15318 -21.7153 9.98296 16.7899 10.3708 9.13253 TIMING: 44982000 CPU: 60926.8, 0.00976489/step Wall: 60926.8, 0.00976489/step, 13.6112 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44982000 1954.5213 10453.9512 6865.2597 101.0286 -81594.8931 685.7004 0.0000 0.0000 24121.8518 -37412.5801 306.5436 -61534.4320 -37243.3703 308.8611 -131.9495 -100.3319 348955.8262 6.5395 6.3611 PRESSURE: 44982500 646.067 -338.395 -172.769 -338.395 -151.16 -280.381 -172.769 -280.381 573.374 GPRESSURE: 44982500 602.159 -303.752 -125.823 -304.357 -80.4443 -244.641 -257.647 -244.466 549.652 PRESSAVG: 44982500 87.0072 -31.2368 -10.4605 -31.2368 5.21437 5.11018 -10.4605 5.11018 42.113 GPRESSAVG: 44982500 89.2336 -29.9163 -11.7416 -31.6514 4.69438 5.2417 -11.7416 5.17479 41.4761 TIMING: 44982500 CPU: 60931.6, 0.00967632/step Wall: 60931.6, 0.00967632/step, 13.4864 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44982500 1955.7317 10391.8252 6897.5687 103.3776 -81816.1125 773.1520 0.0000 0.0000 24447.8255 -37246.6319 310.6861 -61694.4574 -37059.2657 310.3339 356.0939 357.1224 349290.7690 44.7782 45.1347 PRESSURE: 44983000 433.617 188.828 361.71 188.828 -90.5904 -227.595 361.71 -227.595 -270.514 GPRESSURE: 44983000 330.048 24.1725 350.782 137.579 -21.415 -68.529 445.979 -145.234 -200.874 PRESSAVG: 44983000 18.7789 -32.1828 27.1382 -32.1828 -42.9671 24.3187 27.1382 24.3187 -38.554 GPRESSAVG: 44983000 20.5712 -33.4163 28.5818 -34.1037 -44.316 24.8738 26.2997 24.061 -37.6051 TIMING: 44983000 CPU: 60936.5, 0.00973415/step Wall: 60936.5, 0.00973415/step, 13.5656 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44983000 1918.0333 10514.0218 6900.7479 79.9917 -81366.2283 615.1155 0.0000 0.0000 24292.5524 -37045.7657 308.7129 -61338.3181 -36864.3821 309.5779 24.1709 35.9195 350399.9426 -20.9140 -20.4500 LDB: ============= START OF LOAD BALANCING ============== 60941.6 LDB: ============== END OF LOAD BALANCING =============== 60941.6 LDB: =============== DONE WITH MIGRATION ================ 60941.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60942 LDB: Largest compute 2514 load 0.042154 is 12.8% of average load 0.329420 LDB: Average compute 0.012452 is 3.8% of average load 0.329420 LDB: TIME 60942 LOAD: AVG 0.32942 MAX 0.354531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60942 LOAD: AVG 0.32942 MAX 0.354531 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60942 LOAD: AVG 0.32942 MAX 0.348984 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60942 LDB: =============== DONE WITH MIGRATION ================ 60942 Info: useSync: 1 useProxySync: 0 PRESSURE: 44983500 525.455 -233.634 -380.424 -233.634 242.112 -286.322 -380.424 -286.322 240.618 GPRESSURE: 44983500 481.451 -203.549 -464.234 -117.387 257.712 -214.65 -237.573 -132.292 392.742 PRESSAVG: 44983500 21.8705 -38.0376 67.7948 -38.0376 10.3546 12.9889 67.7948 12.9889 0.0382081 GPRESSAVG: 44983500 21.5364 -38.0031 67.2898 -37.3115 9.46522 10.5824 68.169 11.461 -1.50598 TIMING: 44983500 CPU: 60941.4, 0.00974912/step Wall: 60941.4, 0.00974912/step, 13.5851 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44983500 1914.7219 10420.7374 6892.7085 87.5969 -81372.3065 705.8951 0.0000 0.0000 24227.8084 -37122.8383 307.8901 -61350.6467 -36942.1929 309.6320 336.0617 377.3018 350671.1651 10.7544 9.8319 PRESSURE: 44984000 -152.165 -464.561 279.282 -464.561 -380.363 -138.622 279.282 -138.622 191.87 GPRESSURE: 44984000 -90.2742 -343.179 461.455 -440.405 -148.566 -22.6588 181.86 -186.557 -15.1823 PRESSAVG: 44984000 -16.788 2.76723 -34.8712 2.76723 13.6107 41.428 -34.8712 41.428 -24.1441 GPRESSAVG: 44984000 -17.1869 2.42764 -34.3529 4.78506 17.2223 44.7518 -37.6581 40.2263 -24.0202 TIMING: 44984000 CPU: 60946.2, 0.00972364/step Wall: 60946.2, 0.00972364/step, 13.5483 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44984000 1910.8697 10536.3223 6939.5765 83.0357 -81680.7953 678.9730 0.0000 0.0000 24617.9604 -36914.0578 312.8482 -61532.0182 -36746.9965 310.3842 -113.5526 -84.6743 350940.2262 -9.1071 -7.9949 PRESSURE: 44984500 -537.788 -57.3847 -289.232 -57.3847 -391.634 329.927 -289.232 329.927 286.818 GPRESSURE: 44984500 -508.595 -51.9658 -193.056 -169.198 -303.644 226.753 -208.171 346.031 208.816 PRESSAVG: 44984500 0.860151 -40.2795 -45.7329 -40.2795 -7.12822 -26.4261 -45.7329 -26.4261 -16.3424 GPRESSAVG: 44984500 -0.0743017 -42.8381 -47.3278 -39.0769 -8.25455 -26.3456 -42.9255 -25.7723 -14.2291 TIMING: 44984500 CPU: 60951.1, 0.00976346/step Wall: 60951.1, 0.00976346/step, 13.6024 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44984500 1942.7010 10471.9405 6902.8252 86.9159 -81246.6157 433.2213 0.0000 0.0000 24388.7667 -37020.2451 309.9356 -61409.0118 -36840.4794 310.2895 -214.2012 -201.1409 350731.7045 -7.5368 -7.5193 LDB: ============= START OF LOAD BALANCING ============== 60957.2 LDB: ============== END OF LOAD BALANCING =============== 60957.2 LDB: =============== DONE WITH MIGRATION ================ 60957.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60957.6 LDB: Largest compute 98 load 0.044862 is 13.6% of average load 0.328940 LDB: Average compute 0.012408 is 3.8% of average load 0.328940 LDB: TIME 60957.6 LOAD: AVG 0.32894 MAX 0.356166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60957.6 LOAD: AVG 0.32894 MAX 0.356166 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60957.6 LOAD: AVG 0.32894 MAX 0.347918 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60957.6 LDB: =============== DONE WITH MIGRATION ================ 60957.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44985000 -317.89 -293.505 -280.884 -293.505 434.373 -397.737 -280.884 -397.737 -101.9 GPRESSURE: 44985000 -157.896 -205.072 -266.77 -240.957 396.466 -388.694 -170.727 -296.276 -137.985 PRESSAVG: 44985000 -20.7622 -19.8424 -41.3629 -19.8424 50.2066 20.0451 -41.3629 20.0451 2.92312 GPRESSAVG: 44985000 -18.9306 -20.3744 -41.1516 -21.8442 47.5308 18.8651 -44.6987 20.3632 3.25768 TIMING: 44985000 CPU: 60956, 0.00974459/step Wall: 60956, 0.00974459/step, 13.5748 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44985000 1878.8494 10518.6038 6860.6356 93.2361 -81450.4893 559.4378 0.0000 0.0000 24420.5512 -37119.1754 310.3395 -61539.7266 -36943.0991 309.9696 4.8609 33.5282 351057.3803 10.7892 10.6193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44985000 WRITING COORDINATES TO DCD FILE AT STEP 44985000 WRITING COORDINATES TO RESTART FILE AT STEP 44985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44985500 -147.706 74.8578 -143.946 74.8578 -547.116 -289.762 -143.946 -289.762 -678.207 GPRESSURE: 44985500 -138.271 105.72 -3.94217 198.583 -540.672 -105.337 -104.343 -48.3795 -611.616 PRESSAVG: 44985500 -1.9504 -33.8466 4.43902 -33.8466 14.1768 12.2038 4.43902 12.2038 5.07647 GPRESSAVG: 44985500 -1.4933 -32.6104 3.68254 -32.6449 15.6798 12.432 4.17226 12.5586 6.1001 TIMING: 44985500 CPU: 60960.8, 0.00971619/step Wall: 60960.8, 0.00971619/step, 13.5338 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44985500 1908.0083 10449.2495 6858.9276 82.0223 -81349.8469 453.2782 0.0000 0.0000 24305.5218 -37292.8393 308.8777 -61598.3611 -37117.8702 309.3609 -457.6762 -430.1864 350688.8429 5.7676 6.7622 PRESSURE: 44986000 -545.109 415.274 -106.262 415.274 -273.501 135.155 -106.262 135.155 -368.979 GPRESSURE: 44986000 -459.673 239.281 -30.7628 456.031 -204.96 -64.4133 -229.025 -62.3067 -419.227 PRESSAVG: 44986000 -42.4255 -66.3133 2.28932 -66.3133 35.4044 -34.0401 2.28932 -34.0401 -2.66855 GPRESSAVG: 44986000 -42.34 -67.4454 0.68481 -65.5174 35.1315 -33.7742 4.23184 -34.2954 -2.74647 TIMING: 44986000 CPU: 60965.7, 0.00967427/step Wall: 60965.7, 0.00967427/step, 13.4741 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44986000 1892.4494 10332.4314 6853.9475 97.1730 -81091.0047 458.2307 0.0000 0.0000 24466.3289 -36990.4438 310.9213 -61456.7727 -36813.7337 309.5842 -395.8630 -361.2867 352507.3663 -3.2299 -3.3183 PRESSURE: 44986500 478.955 -149.841 142.883 -149.841 335.92 300.736 142.883 300.736 397.939 GPRESSURE: 44986500 442.164 -189.641 126.19 -12.69 466.378 344.511 87.7102 314.723 305.434 PRESSAVG: 44986500 -16.8757 -25.261 8.69771 -25.261 -48.9962 -13.4644 8.69771 -13.4644 4.95348 GPRESSAVG: 44986500 -16.0193 -25.398 9.53102 -22.2642 -46.886 -13.9161 7.05912 -12.1716 4.73022 TIMING: 44986500 CPU: 60970.5, 0.00964273/step Wall: 60970.5, 0.00964273/step, 13.4288 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44986500 1851.8144 10346.7810 6920.0896 99.6098 -81337.5616 800.2034 0.0000 0.0000 24638.0843 -36680.9790 313.1040 -61319.0634 -36512.1403 310.7625 404.2715 404.6586 352924.0310 -20.3062 -19.3917 LDB: ============= START OF LOAD BALANCING ============== 60972.7 LDB: ============== END OF LOAD BALANCING =============== 60972.7 LDB: =============== DONE WITH MIGRATION ================ 60972.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60973.1 LDB: Largest compute 2528 load 0.044732 is 13.6% of average load 0.328441 LDB: Average compute 0.012385 is 3.8% of average load 0.328441 LDB: TIME 60973.1 LOAD: AVG 0.328441 MAX 0.353307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60973.1 LOAD: AVG 0.328441 MAX 0.353307 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60973.1 LOAD: AVG 0.328441 MAX 0.347662 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60973.1 LDB: =============== DONE WITH MIGRATION ================ 60973.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44987000 -402.752 313.893 370.372 313.893 -483.936 55.8529 370.372 55.8529 295.712 GPRESSURE: 44987000 -269.445 186.204 329.505 105.586 -479.63 -4.79352 119.38 130.678 226.296 PRESSAVG: 44987000 27.5285 13.6571 0.534833 13.6571 -27.4041 49.2311 0.534833 49.2311 -31.0933 GPRESSAVG: 44987000 30.2951 13.9344 0.243902 13.5249 -27.6602 49.376 1.39631 48.7945 -30.1335 TIMING: 44987000 CPU: 60975.4, 0.0097195/step Wall: 60975.4, 0.0097195/step, 13.5344 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44987000 1963.6409 10419.7786 6885.3809 85.8958 -81215.1724 547.3947 0.0000 0.0000 24475.8587 -36837.2228 311.0424 -61313.0815 -36658.7332 311.8872 -196.9917 -174.2596 351109.8512 -10.3230 -9.1662 PRESSURE: 44987500 -395.798 333.436 -9.73105 333.436 -247.09 -62.0624 -9.73105 -62.0624 256.435 GPRESSURE: 44987500 -361.755 281.397 -25.1403 291.68 -159.182 -28.2756 78.7066 -200.248 276.396 PRESSAVG: 44987500 33.3861 -11.8463 11.0423 -11.8463 -36.7103 10.0189 11.0423 10.0189 17.7769 GPRESSAVG: 44987500 31.7668 -12.5604 12.311 -9.97061 -36.0547 10.3095 10.914 9.27484 17.6093 TIMING: 44987500 CPU: 60980.2, 0.00963215/step Wall: 60980.2, 0.00963215/step, 13.4114 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44987500 1915.9158 10455.8012 6897.6686 86.8402 -81461.1161 701.2990 0.0000 0.0000 24456.8612 -36946.7300 310.8010 -61403.5912 -36773.9084 311.2499 -128.8177 -81.5137 350763.5283 4.8175 4.4405 PRESSURE: 44988000 238.593 18.2726 112.354 18.2726 -296.036 193.73 112.354 193.73 -322.185 GPRESSURE: 44988000 118.088 149.905 134.265 -143.825 -142.297 316.998 -30.8258 64.7673 -214.735 PRESSAVG: 44988000 12.7508 -68.9451 21.344 -68.9451 -54.9754 -66.5398 21.344 -66.5398 -7.89414 GPRESSAVG: 44988000 12.6017 -69.4313 20.1008 -69.4987 -55.5647 -66.0624 21.7197 -66.2953 -6.96765 TIMING: 44988000 CPU: 60985, 0.00968125/step Wall: 60985, 0.00968125/step, 13.4785 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44988000 1900.5788 10391.7609 6889.4074 90.2528 -81406.3847 775.9963 0.0000 0.0000 24478.1029 -36880.2856 311.0709 -61358.3885 -36702.2926 310.9786 -126.5426 -79.6480 350984.1936 -16.7062 -16.6435 LDB: ============= START OF LOAD BALANCING ============== 60988.2 LDB: ============== END OF LOAD BALANCING =============== 60988.2 LDB: =============== DONE WITH MIGRATION ================ 60988.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60988.6 LDB: Largest compute 98 load 0.048087 is 14.7% of average load 0.326262 LDB: Average compute 0.012392 is 3.8% of average load 0.326262 LDB: TIME 60988.6 LOAD: AVG 0.326262 MAX 0.353527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 60988.6 LOAD: AVG 0.326262 MAX 0.353527 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 60988.6 LOAD: AVG 0.326262 MAX 0.345679 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 60988.6 LDB: =============== DONE WITH MIGRATION ================ 60988.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44988500 -494.629 71.6474 65.4451 71.6474 -532.573 -303.907 65.4451 -303.907 -335.899 GPRESSURE: 44988500 -493.072 100.369 -70.4105 128.411 -548.561 -292.931 133.361 -186.38 -239.427 PRESSAVG: 44988500 -36.4593 10.9348 -1.02109 10.9348 10.3336 -1.62293 -1.02109 -1.62293 13.3615 GPRESSAVG: 44988500 -38.1656 8.12954 -1.39276 9.81272 8.5547 -2.39799 -0.648398 -2.27812 14.2983 TIMING: 44988500 CPU: 60989.9, 0.00968356/step Wall: 60989.9, 0.00968356/step, 13.4803 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44988500 1869.4352 10435.1772 6897.9339 83.1127 -81378.7679 633.0612 0.0000 0.0000 24559.0428 -36901.0049 312.0995 -61460.0477 -36730.9648 311.3778 -454.3669 -427.0200 351720.6625 -4.2547 -5.1042 PRESSURE: 44989000 -323.487 246.394 266.287 246.394 -174.793 -131.748 266.287 -131.748 -251.47 GPRESSURE: 44989000 -474.177 391.018 258.566 154.584 -64.8925 -45.9918 55.9564 -265.484 -107.447 PRESSAVG: 44989000 -31.3412 -49.1935 -9.00588 -49.1935 7.83496 13.9705 -9.00588 13.9705 36.0682 GPRESSAVG: 44989000 -33.6359 -48.6936 -10.0921 -48.4284 6.59795 13.705 -11.7337 14.4172 34.716 TIMING: 44989000 CPU: 60994.7, 0.00969367/step Wall: 60994.7, 0.00969367/step, 13.493 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44989000 1917.8760 10496.2074 6878.3169 89.5231 -81603.3648 738.9179 0.0000 0.0000 24551.9835 -36930.5400 312.0098 -61482.5236 -36754.9854 310.8653 -249.9165 -215.5055 351354.1952 4.1873 2.5593 PRESSURE: 44989500 -200.935 303.568 -164.397 303.568 195.166 212.057 -164.397 212.057 -74.8653 GPRESSURE: 44989500 -44.8153 293.582 -235.8 255.376 151.691 166.783 -121.11 330.671 -154.499 PRESSAVG: 44989500 -42.7161 9.03133 6.59413 9.03133 21.0737 28.9807 6.59413 28.9807 -0.051649 GPRESSAVG: 44989500 -41.3697 8.43217 4.45894 9.52133 20.5553 29.8791 7.41681 27.4989 0.136244 TIMING: 44989500 CPU: 60999.5, 0.00966013/step Wall: 60999.5, 0.00966013/step, 13.445 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44989500 1869.7092 10288.9537 6858.4491 93.0522 -81665.4681 942.6059 0.0000 0.0000 24335.0947 -37277.6031 309.2536 -61612.6979 -37103.0591 310.3750 -26.8780 -15.8744 351639.6013 -7.2314 -6.8927 LDB: ============= START OF LOAD BALANCING ============== 61003.7 LDB: ============== END OF LOAD BALANCING =============== 61003.7 LDB: =============== DONE WITH MIGRATION ================ 61003.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61004.1 LDB: Largest compute 77 load 0.042446 is 13.0% of average load 0.327132 LDB: Average compute 0.012372 is 3.8% of average load 0.327132 LDB: TIME 61004.1 LOAD: AVG 0.327132 MAX 0.350324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61004.1 LOAD: AVG 0.327132 MAX 0.350324 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61004.1 LOAD: AVG 0.327132 MAX 0.34645 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61004.1 LDB: =============== DONE WITH MIGRATION ================ 61004.1 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 -419.083 190.553 363.203 190.553 476.176 75.7796 363.203 75.7796 -327.171 GPRESSURE: 44990000 -399.816 138.762 278.302 103.876 406.532 -4.71118 220.29 37.0537 -188.255 PRESSAVG: 44990000 -17.5 -11.5834 -9.41249 -11.5834 21.7788 39.4085 -9.41249 39.4085 10.6194 GPRESSAVG: 44990000 -17.9242 -11.8412 -9.57401 -12.6728 18.8707 38.5418 -8.94576 40.8834 10.3291 TIMING: 44990000 CPU: 61004.4, 0.00973424/step Wall: 61004.4, 0.00973424/step, 13.5468 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44990000 1898.5894 10421.3955 6841.8830 99.3892 -81313.9844 657.7639 0.0000 0.0000 24134.1425 -37260.8209 306.6998 -61394.9634 -37088.8968 309.1971 -90.0261 -60.5130 351517.6428 4.9661 3.7585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44990000 PRESSURE: 44990500 -381.708 -51.2308 -222.91 -51.2308 -591.373 -307.203 -222.91 -307.203 -101.066 GPRESSURE: 44990500 -378.638 -116.054 -232.353 -297.239 -413.286 -328.885 -368.995 -255.86 -243.56 PRESSAVG: 44990500 -21.7612 16.4013 -1.87566 16.4013 3.48598 -36.8703 -1.87566 -36.8703 17.4357 GPRESSAVG: 44990500 -20.6115 17.5288 -3.13383 17.5871 1.82812 -37.4064 -0.693018 -35.7222 17.0555 TIMING: 44990500 CPU: 61009.2, 0.00962011/step Wall: 61009.2, 0.00962011/step, 13.3867 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44990500 1904.6434 10436.1128 6861.1239 102.2105 -81601.2443 745.9280 0.0000 0.0000 24242.7349 -37308.4909 308.0798 -61551.2257 -37138.2065 309.3167 -358.0491 -345.1614 351316.5226 -0.2798 -0.5760 PRESSURE: 44991000 -125.076 -236.263 30.4777 -236.263 -188.046 -0.252933 30.4777 -0.252933 -380.205 GPRESSURE: 44991000 -73.4469 -173.864 47.2658 -283.65 -173.601 12.316 201.148 -69.8636 -372.545 PRESSAVG: 44991000 6.24156 -20.7896 11.4439 -20.7896 -19.6384 -5.59245 11.4439 -5.59245 -10.2892 GPRESSAVG: 44991000 6.38086 -21.0937 10.9846 -20.5895 -19.3326 -4.58522 11.014 -7.28472 -7.54768 TIMING: 44991000 CPU: 61014, 0.00963657/step Wall: 61014, 0.00963657/step, 13.4082 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44991000 1890.0964 10433.8535 6868.9398 95.4164 -81511.3617 729.9880 0.0000 0.0000 24277.4967 -37215.5710 308.5216 -61493.0677 -37035.6920 309.2598 -231.1092 -206.5309 351715.5608 -7.8954 -6.8331 LDB: ============= START OF LOAD BALANCING ============== 61019.1 LDB: ============== END OF LOAD BALANCING =============== 61019.1 LDB: =============== DONE WITH MIGRATION ================ 61019.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61019.5 LDB: Largest compute 2528 load 0.043336 is 13.1% of average load 0.329731 LDB: Average compute 0.012454 is 3.8% of average load 0.329731 LDB: TIME 61019.5 LOAD: AVG 0.329731 MAX 0.36159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61019.5 LOAD: AVG 0.329731 MAX 0.36159 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61019.5 LOAD: AVG 0.329731 MAX 0.347705 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61019.5 LDB: =============== DONE WITH MIGRATION ================ 61019.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44991500 -41.5539 1.34852 -344.751 1.34852 -76.7008 221.375 -344.751 221.375 -251.266 GPRESSURE: 44991500 17.471 160.752 -303.981 29.5592 -177.743 198.042 -292.432 247.587 -110.288 PRESSAVG: 44991500 -61.6338 26.6443 33.6428 26.6443 -0.458528 2.63591 33.6428 2.63591 18.9187 GPRESSAVG: 44991500 -62.3741 26.7576 33.8668 28.1281 0.915634 1.48964 31.6457 3.25566 19.8938 TIMING: 44991500 CPU: 61018.9, 0.00972487/step Wall: 61018.9, 0.00972487/step, 13.5297 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44991500 1953.3438 10420.9464 6839.9949 99.2845 -81353.4077 547.0256 0.0000 0.0000 24266.6146 -37226.1980 308.3833 -61492.8126 -37048.0531 309.4914 -123.1737 -90.1868 350453.3487 -14.3912 -13.8549 PRESSURE: 44992000 -452.92 152.163 91.9363 152.163 -811.948 -324.382 91.9363 -324.382 -136.293 GPRESSURE: 44992000 -562.826 73.7083 61.7914 -36.6525 -520.712 -151.041 231.275 -211.286 -180.426 PRESSAVG: 44992000 22.7905 1.75022 -38.3157 1.75022 -32.8966 6.17298 -38.3157 6.17298 -48.0605 GPRESSAVG: 44992000 22.7893 1.24481 -36.4767 -0.304717 -33.7023 4.02588 -36.394 6.11394 -47.47 TIMING: 44992000 CPU: 61023.7, 0.0096703/step Wall: 61023.7, 0.0096703/step, 13.4525 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44992000 1875.5167 10292.5482 6867.0010 83.5485 -81336.2284 576.4837 0.0000 0.0000 24217.0121 -37424.1183 307.7529 -61641.1303 -37253.7010 309.5664 -467.0534 -421.3211 351358.1386 -19.3889 -19.4610 PRESSURE: 44992500 378.702 -196.082 -225.988 -196.082 245.487 267.991 -225.988 267.991 -79.6194 GPRESSURE: 44992500 314.14 -152.882 -135.377 -170.1 374.324 290.734 -58.2521 316.29 -86.7032 PRESSAVG: 44992500 2.93633 -65.2415 -9.3678 -65.2415 -17.5217 -48.0605 -9.3678 -48.0605 11.3786 GPRESSAVG: 44992500 3.90726 -64.6009 -9.08065 -64.186 -18.4217 -47.1685 -10.1955 -49.2883 9.58629 TIMING: 44992500 CPU: 61028.6, 0.00973707/step Wall: 61028.6, 0.00973706/step, 13.544 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44992500 1896.7319 10411.9543 6787.4549 85.9474 -81621.3173 742.2501 0.0000 0.0000 24530.6226 -37166.3562 311.7383 -61696.9787 -36988.0057 308.6805 181.5232 200.5870 351326.4535 -1.0689 -1.6427 LDB: ============= START OF LOAD BALANCING ============== 61034.7 LDB: ============== END OF LOAD BALANCING =============== 61034.7 LDB: =============== DONE WITH MIGRATION ================ 61034.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61035.1 LDB: Largest compute 107 load 0.042498 is 12.9% of average load 0.328973 LDB: Average compute 0.012483 is 3.8% of average load 0.328973 LDB: TIME 61035.1 LOAD: AVG 0.328973 MAX 0.352824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61035.1 LOAD: AVG 0.328973 MAX 0.352824 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61035.1 LOAD: AVG 0.328973 MAX 0.346985 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61035.1 LDB: =============== DONE WITH MIGRATION ================ 61035.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44993000 155.614 48.62 -63.1328 48.62 -465.071 -126.938 -63.1328 -126.938 -220.277 GPRESSURE: 44993000 187.528 129.287 -24.6545 -41.134 -537.179 -193.299 52.8932 -135.452 -190.536 PRESSAVG: 44993000 33.8041 -28.7992 34.7954 -28.7992 -44.2239 -37.9612 34.7954 -37.9612 -3.73222 GPRESSAVG: 44993000 32.7174 -28.1274 34.9405 -28.0483 -43.4982 -37.6514 33.7799 -38.6188 -3.90568 TIMING: 44993000 CPU: 61033.5, 0.00971395/step Wall: 61033.5, 0.00971395/step, 13.5105 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44993000 1913.6766 10469.7441 6841.0540 93.5409 -81838.5733 761.5014 0.0000 0.0000 24421.6428 -37337.4133 310.3534 -61759.0562 -37154.7096 309.8062 -176.5779 -180.0621 348901.2255 -4.7173 -4.8955 PRESSURE: 44993500 100.748 95.4554 -40.8954 95.4554 -354.81 -398.198 -40.8954 -398.198 -544.344 GPRESSURE: 44993500 20.4759 -75.4339 -71.4467 141.161 -254.321 -522.814 175.9 -454.453 -536.854 PRESSAVG: 44993500 -42.2619 50.4861 -28.7774 50.4861 65.6571 50.3596 -28.7774 50.3596 -10.7188 GPRESSAVG: 44993500 -40.93 50.4306 -28.6166 51.093 66.8739 48.4136 -29.3364 50.7001 -10.7843 TIMING: 44993500 CPU: 61038.3, 0.00963807/step Wall: 61038.3, 0.00963807/step, 13.4036 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44993500 1908.1108 10457.4929 6838.6844 86.9245 -81597.6480 705.5177 0.0000 0.0000 24400.3211 -37200.5965 310.0825 -61600.9176 -37022.1033 310.0748 -266.1350 -256.8996 349200.8572 4.2255 5.0532 PRESSURE: 44994000 62.1046 58.8718 -23.691 58.8718 122.581 10.9165 -23.691 10.9165 106.389 GPRESSURE: 44994000 66.7619 132.529 -39.7165 255.453 277.834 24.9134 -76.5601 22.6442 27.9514 PRESSAVG: 44994000 -30.8907 12.534 -15.919 12.534 80.4529 -0.243877 -15.919 -0.243877 -13.0845 GPRESSAVG: 44994000 -31.5708 12.7525 -17.8055 13.431 80.6194 0.89025 -15.5021 1.69053 -14.1338 TIMING: 44994000 CPU: 61043.2, 0.00975077/step Wall: 61043.2, 0.00975077/step, 13.559 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44994000 1886.0086 10453.0201 6878.9720 89.1339 -81542.1604 653.5221 0.0000 0.0000 24479.8888 -37101.6150 311.0936 -61581.5038 -36922.6298 310.8061 97.0247 124.1824 349369.4026 12.1592 11.6383 PRESSURE: 44994500 -75.7687 217.658 -181.927 217.658 -409.213 -206.794 -181.927 -206.794 -105.045 GPRESSURE: 44994500 32.1643 89.5672 -42.144 185.508 -310.869 -208.993 65.1421 -227.8 -186.976 PRESSAVG: 44994500 -51.068 21.2875 20.3279 21.2875 48.4576 -47.1414 20.3279 -47.1414 28.2293 GPRESSAVG: 44994500 -50.9005 22.4323 23.4882 20.4377 48.4318 -47.2552 20.6896 -48.7558 29.5109 TIMING: 44994500 CPU: 61048, 0.0096417/step Wall: 61048, 0.0096417/step, 13.406 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44994500 1907.9487 10292.7058 6866.6192 77.2439 -81337.4724 668.9461 0.0000 0.0000 24518.7490 -37005.2597 311.5875 -61524.0087 -36822.5629 310.4199 -196.6754 -155.2269 350374.2800 8.5396 9.0141 LDB: ============= START OF LOAD BALANCING ============== 61050.2 LDB: ============== END OF LOAD BALANCING =============== 61050.2 LDB: =============== DONE WITH MIGRATION ================ 61050.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61050.6 LDB: Largest compute 98 load 0.044265 is 13.5% of average load 0.328909 LDB: Average compute 0.012478 is 3.8% of average load 0.328909 LDB: TIME 61050.6 LOAD: AVG 0.328909 MAX 0.355465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61050.6 LOAD: AVG 0.328909 MAX 0.355465 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61050.6 LOAD: AVG 0.328909 MAX 0.347778 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61050.6 LDB: =============== DONE WITH MIGRATION ================ 61050.6 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 455.498 134.997 -164.337 134.997 69.881 202.99 -164.337 202.99 493.132 GPRESSURE: 44995000 487.255 220.684 -242.16 166.085 76.3397 55.4785 -201.15 112.713 561.325 PRESSAVG: 44995000 -26.3652 -37.3499 -22.129 -37.3499 24.771 4.55277 -22.129 4.55277 7.98038 GPRESSAVG: 44995000 -27.2806 -38.7555 -23.7658 -34.7764 24.2491 4.84096 -18.9427 2.89636 6.7767 TIMING: 44995000 CPU: 61052.8, 0.00974163/step Wall: 61052.8, 0.00974163/step, 13.5436 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44995000 1877.7921 10476.8345 6914.0840 87.8983 -81422.9270 598.1938 0.0000 0.0000 24532.4142 -36935.7100 311.7611 -61468.1242 -36761.2076 310.2031 339.5036 374.9731 349421.0481 2.1287 1.2484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44995000 PRESSURE: 44995500 331.804 -288.759 -287.532 -288.759 251.079 -115.339 -287.532 -115.339 191.485 GPRESSURE: 44995500 281.402 -248.004 -170.414 -227.302 430.148 -282.773 -361.61 -134.295 251.863 PRESSAVG: 44995500 -84.433 7.82583 -21.432 7.82583 54.3043 14.8183 -21.432 14.8183 11.228 GPRESSAVG: 44995500 -85.6176 8.3179 -19.7661 8.83484 56.7301 15.1072 -21.9315 14.2931 12.3227 TIMING: 44995500 CPU: 61057.6, 0.00960686/step Wall: 61057.6, 0.00960686/step, 13.3549 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44995500 1910.5442 10436.2973 6817.2421 88.5140 -81779.9483 915.5660 0.0000 0.0000 24370.0497 -37241.7350 309.6978 -61611.7847 -37059.7986 311.3201 258.1226 321.1377 349803.8683 -6.3002 -5.5216 PRESSURE: 44996000 601.845 -28.7562 -49.8034 -28.7562 -82.9932 32.2189 -49.8034 32.2189 167.204 GPRESSURE: 44996000 632.196 77.6337 61.0503 -55.5035 -18.8667 93.6905 19.4505 264.083 118.698 PRESSAVG: 44996000 -24.5191 30.5092 -7.85123 30.5092 62.821 -30.5151 -7.85123 -30.5151 3.20513 GPRESSAVG: 44996000 -23.7885 30.7361 -7.94684 29.0373 62.7026 -30.7651 -7.15626 -29.6465 4.01814 TIMING: 44996000 CPU: 61062.4, 0.0095421/step Wall: 61062.4, 0.0095421/step, 13.2635 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44996000 1849.4390 10502.4218 6867.5067 96.2461 -81551.8946 788.2354 0.0000 0.0000 24698.7079 -36749.3376 313.8744 -61448.0455 -36571.6240 310.4465 228.6853 244.0091 350667.4932 13.8357 14.3108 LDB: ============= START OF LOAD BALANCING ============== 61065.6 LDB: ============== END OF LOAD BALANCING =============== 61065.6 LDB: =============== DONE WITH MIGRATION ================ 61065.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61066 LDB: Largest compute 2528 load 0.046914 is 14.2% of average load 0.331366 LDB: Average compute 0.012473 is 3.8% of average load 0.331366 LDB: TIME 61066 LOAD: AVG 0.331366 MAX 0.353343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61066 LOAD: AVG 0.331366 MAX 0.353343 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61066 LOAD: AVG 0.331366 MAX 0.350574 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61066 LDB: =============== DONE WITH MIGRATION ================ 61066 Info: useSync: 1 useProxySync: 0 PRESSURE: 44996500 306.01 -34.8846 -73.2399 -34.8846 641.276 459.673 -73.2399 459.673 -4.61513 GPRESSURE: 44996500 378.084 -29.2724 -115.523 -194.308 428.021 428.266 5.83923 333.082 154.569 PRESSAVG: 44996500 -35.0146 -25.6047 10.4399 -25.6047 59.4903 30.5874 10.4399 30.5874 0.84467 GPRESSAVG: 44996500 -36.5894 -23.0109 10.2074 -24.4197 58.4421 29.3989 11.2446 31.2836 1.87595 TIMING: 44996500 CPU: 61067.2, 0.00961578/step Wall: 61067.2, 0.00961578/step, 13.3646 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44996500 1929.2188 10577.0320 6797.8260 80.0309 -81281.3007 604.9684 0.0000 0.0000 24567.0658 -36725.1588 312.2015 -61292.2246 -36540.8146 312.0113 314.2237 320.2250 349510.4063 8.4401 7.9096 PRESSURE: 44997000 190.507 -44.0867 131.56 -44.0867 -285.36 -19.2704 131.56 -19.2704 50.9899 GPRESSURE: 44997000 225.769 75.3138 233.54 -113.291 -265.602 57.9947 188.311 11.3104 65.0436 PRESSAVG: 44997000 -17.7587 -125.812 14.4093 -125.812 -4.99629 -5.18682 14.4093 -5.18682 6.45593 GPRESSAVG: 44997000 -17.6117 -126.698 12.0573 -126.523 -4.70991 -4.40004 14.6662 -4.85946 4.49091 TIMING: 44997000 CPU: 61072.1, 0.00965937/step Wall: 61072.1, 0.00965937/step, 13.4238 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44997000 1880.3157 10406.5815 6861.7733 98.4245 -81187.8791 507.9554 0.0000 0.0000 24507.5223 -36925.3064 311.4448 -61432.8287 -36743.2657 311.7596 -14.6210 8.4035 351375.0887 -5.4330 -5.9436 PRESSURE: 44997500 -16.0153 159.869 -64.908 159.869 -89.2697 -267.381 -64.908 -267.381 -303.234 GPRESSURE: 44997500 -233.074 270.345 148.874 33.6309 -8.34019 -261.839 -93.512 -48.2735 -94.0241 PRESSAVG: 44997500 -51.1997 12.6908 28.1662 12.6908 87.0016 -0.885396 28.1662 -0.885396 -12.7422 GPRESSAVG: 44997500 -51.431 15.3286 27.8822 14.1394 87.647 -1.33688 28.3327 -0.640836 -11.9263 TIMING: 44997500 CPU: 61076.9, 0.00962933/step Wall: 61076.9, 0.00962933/step, 13.3808 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44997500 1899.5570 10501.1675 6884.0966 89.6747 -81440.0464 624.9262 0.0000 0.0000 24561.1253 -36879.4992 312.1260 -61440.6244 -36697.4640 311.5548 -136.1731 -111.8129 349757.5014 7.6866 8.0966 LDB: ============= START OF LOAD BALANCING ============== 61081 LDB: ============== END OF LOAD BALANCING =============== 61081 LDB: =============== DONE WITH MIGRATION ================ 61081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61081.4 LDB: Largest compute 107 load 0.043691 is 13.2% of average load 0.330310 LDB: Average compute 0.012452 is 3.8% of average load 0.330310 LDB: TIME 61081.4 LOAD: AVG 0.33031 MAX 0.355715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61081.4 LOAD: AVG 0.33031 MAX 0.355715 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61081.4 LOAD: AVG 0.33031 MAX 0.349365 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61081.4 LDB: =============== DONE WITH MIGRATION ================ 61081.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44998000 26.2002 24.6446 -351.12 24.6446 -703.873 14.5388 -351.12 14.5388 -804.574 GPRESSURE: 44998000 -2.14208 -18.7826 -393.255 -15.7611 -605.983 -4.15195 -259.45 156.753 -806.818 PRESSAVG: 44998000 -37.6806 0.423822 -7.19016 0.423822 0.538154 4.62264 -7.19016 4.62264 -21.0391 GPRESSAVG: 44998000 -37.2881 -0.394887 -6.71805 -1.9744 1.71395 3.94862 -6.75682 6.20508 -22.746 TIMING: 44998000 CPU: 61081.7, 0.00961307/step Wall: 61081.7, 0.00961307/step, 13.3568 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44998000 1924.5975 10468.8789 6854.8600 79.5616 -81175.6628 457.1861 0.0000 0.0000 24778.5198 -36612.0589 314.8887 -61390.5787 -36430.8169 312.8008 -494.0822 -471.6475 352598.5729 -19.3938 -19.4401 PRESSURE: 44998500 -149.507 -9.55243 -66.6932 -9.55243 -160.274 14.4296 -66.6932 14.4296 -11.9764 GPRESSURE: 44998500 -147.934 105.507 -45.7481 75.2893 -127.865 -31.3678 88.0255 -185.94 -17.234 PRESSAVG: 44998500 5.50219 12.9601 -35.6959 12.9601 -14.8982 8.14179 -35.6959 8.14179 -16.5744 GPRESSAVG: 44998500 6.08951 12.8648 -35.6784 14.8759 -15.8092 6.72626 -34.5583 6.94782 -18.2062 TIMING: 44998500 CPU: 61086.5, 0.00960384/step Wall: 61086.5, 0.00960384/step, 13.3427 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44998500 1936.7582 10507.2760 6878.6245 80.0547 -81358.5260 597.8413 0.0000 0.0000 24761.5468 -36596.4245 314.6730 -61357.9713 -36415.2206 312.7645 -107.2525 -97.6773 351322.7622 -8.6568 -9.3086 PRESSURE: 44999000 -58.7703 58.1159 -23.195 58.1159 -327.135 -278.219 -23.195 -278.219 94.604 GPRESSURE: 44999000 17.4824 69.0357 -79.8784 16.0132 -295.912 -177.351 -139.835 -306.631 75.4234 PRESSAVG: 44999000 -46.7821 -35.4362 9.05914 -35.4362 17.7073 -6.52641 9.05914 -6.52641 -19.1481 GPRESSAVG: 44999000 -47.2274 -35.3255 9.39017 -37.1212 18.4392 -5.12992 8.31948 -5.68685 -18.4076 TIMING: 44999000 CPU: 61091.3, 0.00967789/step Wall: 61091.3, 0.00967789/step, 13.4442 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44999000 1893.8086 10500.4581 6902.2138 93.2594 -81102.3368 485.7964 0.0000 0.0000 24439.4334 -36787.3671 310.5795 -61226.8005 -36608.5217 311.7878 -97.1006 -67.6687 350676.6812 -16.0743 -15.7319 LDB: ============= START OF LOAD BALANCING ============== 61096.4 LDB: ============== END OF LOAD BALANCING =============== 61096.4 LDB: =============== DONE WITH MIGRATION ================ 61096.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61096.8 LDB: Largest compute 98 load 0.045503 is 13.7% of average load 0.331221 LDB: Average compute 0.012517 is 3.8% of average load 0.331221 LDB: TIME 61096.8 LOAD: AVG 0.331221 MAX 0.352117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61096.8 LOAD: AVG 0.331221 MAX 0.352117 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61096.8 LOAD: AVG 0.331221 MAX 0.35071 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61096.8 LDB: =============== DONE WITH MIGRATION ================ 61096.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44999500 -92.3214 -616.814 -361.42 -616.814 -383.684 -269.803 -361.42 -269.803 -130.775 GPRESSURE: 44999500 -237.779 -659.822 -306.93 -514.978 -370.812 -298.287 -260.321 -32.252 92.3533 PRESSAVG: 44999500 34.0238 -91.9477 -18.2058 -91.9477 -8.60347 -36.8625 -18.2058 -36.8625 -1.59959 GPRESSAVG: 44999500 34.9559 -91.3399 -18.1634 -90.7439 -11.0624 -35.9687 -17.9906 -38.6267 -1.76688 TIMING: 44999500 CPU: 61096.2, 0.00966647/step Wall: 61096.2, 0.00966647/step, 13.427 hours remaining, 3951.468750 MB of memory in use. ENERGY: 44999500 1942.7931 10591.6458 6835.4214 87.5912 -81465.3087 585.6617 0.0000 0.0000 24589.0350 -36833.1605 312.4807 -61422.1955 -36657.9141 312.7037 -202.2601 -172.0790 350013.6468 7.9402 7.3756 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 -139.099 -263.162 131.212 -263.162 -327.322 95.5123 131.212 95.5123 -228.641 GPRESSURE: 45000000 -245.249 -219.742 91.257 -252.138 -218.625 -39.9035 111.872 92.7177 -154.502 PRESSAVG: 45000000 29.6468 -57.5096 -21.2472 -57.5096 -48.4589 0.903172 -21.2472 0.903172 -10.6275 GPRESSAVG: 45000000 30.5479 -54.3226 -20.6804 -59.1579 -48.222 -1.3321 -22.171 2.27097 -10.4028 TIMING: 45000000 CPU: 61101, 0.00974176/step Wall: 61101, 0.00974176/step, 13.5302 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000000 1932.9500 10474.5338 6879.7481 81.4907 -81491.7461 636.5484 0.0000 0.0000 24544.3966 -36942.0786 311.9134 -61486.4752 -36761.8877 311.7843 -231.6871 -206.1253 350119.3730 -9.8132 -9.3589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000000 PRESSURE: 45000500 151.267 -172.227 -150.698 -172.227 549.523 -188.009 -150.698 -188.009 803.618 GPRESSURE: 45000500 342.615 -118.789 -157.016 -136.339 616.192 -207.538 -223.226 -221.952 604.293 PRESSAVG: 45000500 -52.7141 -35.3445 -28.3564 -35.3445 39.3094 -9.29132 -28.3564 -9.29132 -15.9965 GPRESSAVG: 45000500 -52.4862 -35.0715 -27.0088 -35.9766 39.1571 -10.0881 -29.1082 -8.13516 -15.3341 TIMING: 45000500 CPU: 61105.9, 0.009665/step Wall: 61105.9, 0.009665/step, 13.4223 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45000500 1884.8677 10518.4732 6879.9709 81.4959 -81594.1856 893.2130 0.0000 0.0000 24458.4980 -36877.6669 310.8218 -61336.1649 -36693.2174 312.6558 501.4692 521.0332 349235.7906 -9.8004 -9.5544 LDB: ============= START OF LOAD BALANCING ============== 61111.9 LDB: ============== END OF LOAD BALANCING =============== 61111.9 LDB: =============== DONE WITH MIGRATION ================ 61111.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61112.3 LDB: Largest compute 98 load 0.044455 is 13.4% of average load 0.331507 LDB: Average compute 0.012477 is 3.8% of average load 0.331507 LDB: TIME 61112.3 LOAD: AVG 0.331507 MAX 0.36136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61112.3 LOAD: AVG 0.331507 MAX 0.36136 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61112.3 LOAD: AVG 0.331507 MAX 0.350933 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61112.3 LDB: =============== DONE WITH MIGRATION ================ 61112.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45001000 -218.995 240.649 -235.411 240.649 -94.2316 -285.103 -235.411 -285.103 -473.276 GPRESSURE: 45001000 -235.693 291.277 -81.3981 31.8065 -69.6718 -330.851 -325.055 -286.076 -407.024 PRESSAVG: 45001000 33.1654 -64.8225 -17.9269 -64.8225 5.36011 -9.5985 -17.9269 -9.5985 10.5246 GPRESSAVG: 45001000 31.8463 -64.8498 -18.4136 -64.1551 5.13063 -10.2723 -16.2372 -9.74173 10.7754 TIMING: 45001000 CPU: 61110.7, 0.0097069/step Wall: 61110.7, 0.0097069/step, 13.4791 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45001000 1878.9477 10508.1307 6865.8695 88.4104 -81172.8563 466.3588 0.0000 0.0000 24470.6251 -36894.5141 310.9759 -61365.1392 -36718.2919 311.5384 -262.1676 -237.4627 351016.4552 16.3500 15.9174 PRESSURE: 45001500 -525.646 -21.2719 100.487 -21.2719 -338.177 -168.815 100.487 -168.815 -13.0301 GPRESSURE: 45001500 -472.005 80.5384 179.267 74.1324 -306.854 -88.9737 315.746 -80.996 -1.64186 PRESSAVG: 45001500 0.2177 21.0679 15.3158 21.0679 14.598 0.523069 15.3158 0.523069 4.18745 GPRESSAVG: 45001500 -0.0861085 21.645 16.4538 23.4432 14.7729 2.13292 15.0405 0.936266 5.46181 TIMING: 45001500 CPU: 61115.5, 0.00967341/step Wall: 61115.5, 0.00967341/step, 13.4313 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45001500 1911.0851 10417.5644 6870.8420 100.3713 -81520.8646 686.6705 0.0000 0.0000 24673.3723 -36860.9589 313.5524 -61534.3312 -36679.7886 311.3139 -292.2841 -260.1670 350122.8264 6.3344 6.7162 PRESSURE: 45002000 129.557 99.2565 -116.039 99.2565 264.484 392.594 -116.039 392.594 268.564 GPRESSURE: 45002000 154.841 97.3355 -104.575 183.855 271.274 348.045 -139.72 474.824 306.148 PRESSAVG: 45002000 -34.4468 34.8443 15.5854 34.8443 3.77112 -18.0411 15.5854 -18.0411 25.5909 GPRESSAVG: 45002000 -36.5427 34.0275 15.397 35.0552 4.35391 -18.0486 16.3462 -17.0174 23.2421 TIMING: 45002000 CPU: 61120.4, 0.00964115/step Wall: 61120.4, 0.00964115/step, 13.3851 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45002000 1831.3938 10388.8640 6860.3437 90.2732 -81267.5388 567.1322 0.0000 0.0000 24565.5592 -36963.9727 312.1823 -61529.5319 -36775.5003 310.7759 220.8682 244.0875 350510.5493 -1.6949 -2.9822 PRESSURE: 45002500 -428.003 -228.299 -109.634 -228.299 -289.148 210.675 -109.634 210.675 166.845 GPRESSURE: 45002500 -304.087 -170.913 -55.3087 -381.57 -344.859 266.516 118.152 303.142 96.2373 PRESSAVG: 45002500 -39.16 2.09223 -32.3358 2.09223 8.22967 -16.3849 -32.3358 -16.3849 -0.626768 GPRESSAVG: 45002500 -39.7345 0.82622 -31.8148 1.52681 7.93066 -15.573 -32.5343 -14.5079 -0.830865 TIMING: 45002500 CPU: 61125.2, 0.00964986/step Wall: 61125.2, 0.00964986/step, 13.3959 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45002500 1924.1425 10419.6205 6908.8075 91.0362 -81300.1644 492.6157 0.0000 0.0000 24337.5505 -37126.3915 309.2848 -61463.9420 -36945.0349 310.9009 -183.4354 -184.2361 350869.9674 -10.5190 -10.8782 LDB: ============= START OF LOAD BALANCING ============== 61127.4 LDB: ============== END OF LOAD BALANCING =============== 61127.4 LDB: =============== DONE WITH MIGRATION ================ 61127.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61127.8 LDB: Largest compute 2515 load 0.042914 is 13.0% of average load 0.330355 LDB: Average compute 0.012482 is 3.8% of average load 0.330355 LDB: TIME 61127.8 LOAD: AVG 0.330355 MAX 0.356225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61127.8 LOAD: AVG 0.330355 MAX 0.356225 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61127.8 LOAD: AVG 0.330355 MAX 0.349488 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61127.8 LDB: =============== DONE WITH MIGRATION ================ 61127.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45003000 -250.126 -87.4589 -161.865 -87.4589 -32.7584 113.359 -161.865 113.359 -234.162 GPRESSURE: 45003000 -130.501 -80.7688 -72.5933 -168.329 112.146 308.277 -126.882 186.113 -429.508 PRESSAVG: 45003000 16.2796 -12.0094 -21.6722 -12.0094 22.0238 -10.8325 -21.6722 -10.8325 -6.11563 GPRESSAVG: 45003000 18.0634 -11.9097 -22.7139 -11.883 20.1876 -9.8659 -19.1073 -13.0387 -6.68314 TIMING: 45003000 CPU: 61130.1, 0.00972255/step Wall: 61130.1, 0.00972255/step, 13.4954 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45003000 1959.5132 10559.5563 6892.6691 98.3696 -81619.9184 580.2765 0.0000 0.0000 24538.6391 -36990.8945 311.8402 -61529.5337 -36813.9394 311.4100 -172.3489 -149.2876 349442.2530 10.7292 10.5226 PRESSURE: 45003500 -415.533 -76.6745 -16.4986 -76.6745 -94.6119 -313.372 -16.4986 -313.372 44.4848 GPRESSURE: 45003500 -262.483 -89.6986 -3.84705 -22.2344 -127.282 -334.548 59.3554 -230.848 35.2729 PRESSAVG: 45003500 -24.4717 4.44952 27.6688 4.44952 -42.7215 -68.7666 27.6688 -68.7666 18.0202 GPRESSAVG: 45003500 -24.5386 3.32327 26.827 1.43822 -42.9172 -69.1445 27.5306 -66.9645 18.2238 TIMING: 45003500 CPU: 61134.9, 0.00968664/step Wall: 61134.9, 0.00968664/step, 13.4442 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45003500 1997.2226 10452.3952 6792.0952 92.5395 -81249.0910 628.1595 0.0000 0.0000 24197.6040 -37089.0751 307.5063 -61286.6791 -36917.6399 311.4190 -155.2199 -118.1640 349716.8522 -16.3910 -16.4107 PRESSURE: 45004000 -604.792 -144.556 107.152 -144.556 39.9692 -54.6811 107.152 -54.6811 -9.02562 GPRESSURE: 45004000 -363.07 -122.008 1.04556 -163.966 -38.5743 -26.0537 198.349 -190.402 -110.301 PRESSAVG: 45004000 8.48133 33.1681 -7.22097 33.1681 34.1981 -41.5755 -7.22097 -41.5755 1.04953 GPRESSAVG: 45004000 7.98859 34.1203 -6.66829 33.9082 33.0472 -40.4355 -8.13055 -41.8094 3.43093 TIMING: 45004000 CPU: 61139.7, 0.0096914/step Wall: 61139.7, 0.0096914/step, 13.4495 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45004000 1899.8600 10543.9105 6818.1030 103.5215 -81381.8578 438.0493 0.0000 0.0000 24368.4869 -37209.9266 309.6779 -61578.4134 -37028.8988 309.9246 -191.2827 -170.6484 350252.5514 14.5763 14.8222 LDB: ============= START OF LOAD BALANCING ============== 61142.9 LDB: ============== END OF LOAD BALANCING =============== 61142.9 LDB: =============== DONE WITH MIGRATION ================ 61142.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61143.3 LDB: Largest compute 98 load 0.045509 is 13.8% of average load 0.330971 LDB: Average compute 0.012471 is 3.8% of average load 0.330971 LDB: TIME 61143.3 LOAD: AVG 0.330971 MAX 0.36234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61143.3 LOAD: AVG 0.330971 MAX 0.36234 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61143.3 LOAD: AVG 0.330971 MAX 0.350514 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61143.3 LDB: =============== DONE WITH MIGRATION ================ 61143.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45004500 -30.4363 35.7817 -48.3278 35.7817 272.726 -194.179 -48.3278 -194.179 52.2743 GPRESSURE: 45004500 98.814 -46.6139 -114.68 66.2989 170.819 -155.299 18.4886 -189.369 28.1019 PRESSAVG: 45004500 -17.7402 6.59105 28.9899 6.59105 58.9405 0.543298 28.9899 0.543298 2.74465 GPRESSAVG: 45004500 -16.4962 7.22824 27.2414 6.47572 57.7946 -0.585953 30.2938 2.93832 2.4471 TIMING: 45004500 CPU: 61144.6, 0.00973625/step Wall: 61144.6, 0.00973625/step, 13.5104 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45004500 1818.9080 10410.4371 6874.3584 92.1996 -81710.6116 655.6008 0.0000 0.0000 24245.6310 -37613.4767 308.1166 -61859.1077 -37431.7681 309.4408 98.1881 99.2451 349777.0918 14.6483 14.5818 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 -414.039 41.4405 -20.0627 41.4405 -473.251 -176.493 -20.0627 -176.493 293.868 GPRESSURE: 45005000 -411.093 172.039 45.3812 157.932 -295.699 -192.366 150.057 -294.663 174.761 PRESSAVG: 45005000 2.18456 -0.23617 41.2662 -0.23617 30.384 -46.9492 41.2662 -46.9492 9.48033 GPRESSAVG: 45005000 1.7994 -0.980968 42.3079 -0.862255 30.0732 -45.0031 41.3279 -48.7696 9.72534 TIMING: 45005000 CPU: 61149.4, 0.00967055/step Wall: 61149.4, 0.00967055/step, 13.4179 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45005000 1901.6419 10337.8664 6869.2577 87.9288 -81435.9143 491.9738 0.0000 0.0000 24416.5376 -37330.7080 310.2885 -61747.2457 -37149.7738 308.9401 -197.8072 -177.3436 349703.0058 14.0163 13.8660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45005000 PRESSURE: 45005500 -964.95 63.8944 68.3625 63.8944 286.315 -55.7463 68.3625 -55.7463 172.973 GPRESSURE: 45005500 -716.904 200.572 222.445 215.343 224.393 -179.929 13.4796 48.0093 37.5758 PRESSAVG: 45005500 -27.9674 21.4748 8.41102 21.4748 11.3841 -18.8128 8.41102 -18.8128 10.7092 GPRESSAVG: 45005500 -26.8779 19.0802 7.81095 22.0754 12.2631 -15.8058 6.83876 -17.2012 8.84952 TIMING: 45005500 CPU: 61154.2, 0.00959468/step Wall: 61154.2, 0.00959468/step, 13.3113 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45005500 1856.7811 10445.9008 6875.2669 90.9612 -81707.7863 696.3491 0.0000 0.0000 24251.4629 -37491.0644 308.1907 -61742.5273 -37318.0286 308.7347 -168.5540 -151.6452 348739.2961 -1.9580 -1.9218 LDB: ============= START OF LOAD BALANCING ============== 61158.3 LDB: ============== END OF LOAD BALANCING =============== 61158.3 LDB: =============== DONE WITH MIGRATION ================ 61158.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61158.7 LDB: Largest compute 98 load 0.044437 is 13.5% of average load 0.329036 LDB: Average compute 0.012506 is 3.8% of average load 0.329036 LDB: TIME 61158.7 LOAD: AVG 0.329036 MAX 0.36165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61158.7 LOAD: AVG 0.329036 MAX 0.36165 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61158.7 LOAD: AVG 0.329036 MAX 0.348426 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61158.7 LDB: =============== DONE WITH MIGRATION ================ 61158.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45006000 -63.8796 -77.4212 -268.098 -77.4212 97.1146 115.204 -268.098 115.204 -427.918 GPRESSURE: 45006000 -183.761 -41.9852 -193.496 -34.2128 109.902 50.5947 -367.019 93.9103 -278.128 PRESSAVG: 45006000 -65.841 -12.0188 43.7095 -12.0188 90.8502 -34.9648 43.7095 -34.9648 24.4943 GPRESSAVG: 45006000 -66.4984 -12.0308 44.4903 -13.3185 90.9544 -35.7173 43.3802 -34.3389 24.4957 TIMING: 45006000 CPU: 61159, 0.00958002/step Wall: 61159, 0.00958003/step, 13.2896 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45006000 1961.6478 10321.5980 6898.0862 91.6906 -81584.1104 827.5948 0.0000 0.0000 24365.3068 -37118.1863 309.6375 -61483.4931 -36929.6200 310.0271 -131.5610 -117.3291 349369.8388 16.5012 16.3172 PRESSURE: 45006500 -0.174912 -36.7647 -149.304 -36.7647 -122.95 -50.8512 -149.304 -50.8512 605.378 GPRESSURE: 45006500 117.999 -94.9092 -82.9036 -95.5132 -86.8634 3.65939 -306.024 -127.447 514.226 PRESSAVG: 45006500 13.0959 -2.1952 20.1388 -2.1952 46.5143 -70.084 20.1388 -70.084 12.0682 GPRESSAVG: 45006500 15.505 -4.36945 19.2988 -2.6687 45.8259 -69.2551 19.6194 -71.8772 9.36665 TIMING: 45006500 CPU: 61163.8, 0.00961176/step Wall: 61163.8, 0.00961176/step, 13.3323 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45006500 1861.7090 10425.7189 6835.6828 88.7173 -81174.4492 593.2028 0.0000 0.0000 24301.1593 -37068.2592 308.8223 -61369.4184 -36889.1434 310.3625 160.7512 181.7872 350645.0427 23.8928 23.5659 PRESSURE: 45007000 399.236 -66.4151 -7.62766 -66.4151 196.565 -115.724 -7.62766 -115.724 129.696 GPRESSURE: 45007000 356.096 -101.603 33.7486 -20.2092 273.366 -32.7735 103.534 -82.1145 149.812 PRESSAVG: 45007000 -55.8032 -37.5368 -16.0561 -37.5368 73.8235 -34.6747 -16.0561 -34.6747 0.901954 GPRESSAVG: 45007000 -54.9987 -35.4754 -15.8156 -36.9947 73.6454 -32.8908 -15.5166 -34.1709 -0.475277 TIMING: 45007000 CPU: 61168.6, 0.00957903/step Wall: 61168.6, 0.00957903/step, 13.2856 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45007000 1918.7814 10452.9569 6862.5928 90.6455 -81152.2551 426.2876 0.0000 0.0000 24427.2330 -36973.7579 310.4245 -61400.9909 -36794.7441 309.4390 241.8325 259.7578 349552.7648 6.3074 6.0572 LDB: ============= START OF LOAD BALANCING ============== 61173.7 LDB: ============== END OF LOAD BALANCING =============== 61173.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61173.7 LDB: ============= START OF LOAD BALANCING ============== 61174.1 LDB: Largest compute 107 load 0.044857 is 13.5% of average load 0.331526 LDB: Average compute 0.012532 is 3.8% of average load 0.331526 LDB: TIME 61174.1 LOAD: AVG 0.331526 MAX 0.354415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61174.1 LOAD: AVG 0.331526 MAX 0.354415 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61174.1 LOAD: AVG 0.331526 MAX 0.351188 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61174.1 LDB: =============== DONE WITH MIGRATION ================ 61174.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45007500 269.26 43.2604 -203.945 43.2604 342.095 65.3379 -203.945 65.3379 122.262 GPRESSURE: 45007500 425.13 139.545 -155.627 64.6899 271.762 -221.74 -249.216 163.838 118.112 PRESSAVG: 45007500 -56.3535 -15.2295 37.4866 -15.2295 51.7591 50.4278 37.4866 50.4278 15.8378 GPRESSAVG: 45007500 -55.9299 -16.0183 35.3847 -14.5001 50.6199 49.921 37.2815 51.2972 17.3101 TIMING: 45007500 CPU: 61173.5, 0.00967651/step Wall: 61173.5, 0.00967651/step, 13.4194 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45007500 1907.9063 10489.5451 6803.2713 90.7513 -81550.7610 759.8695 0.0000 0.0000 24331.7244 -37167.6930 309.2107 -61499.4174 -36981.3714 310.4082 244.5393 271.6682 349385.4332 3.7478 4.0000 PRESSURE: 45008000 -30.788 -297.5 155.099 -297.5 -273.199 116.656 155.099 116.656 271.973 GPRESSURE: 45008000 -111.59 -231.573 213.768 -122.072 -176.037 -28.8809 369.449 100.351 252.641 PRESSAVG: 45008000 -34.8767 1.44704 4.20108 1.44704 30.4854 23.4674 4.20108 23.4674 -11.409 GPRESSAVG: 45008000 -36.0474 2.68563 4.49375 4.3916 32.0467 21.1782 3.53664 21.5051 -11.0305 TIMING: 45008000 CPU: 61178.3, 0.00972816/step Wall: 61178.3, 0.00972816/step, 13.4897 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45008000 1901.5058 10349.1802 6890.7042 89.3264 -81625.8686 591.1978 0.0000 0.0000 24250.6605 -37553.2938 308.1805 -61803.9542 -37376.0318 308.8708 -10.6713 -11.6619 348000.8543 -5.2667 -5.0104 PRESSURE: 45008500 119.968 285.355 -66.1874 285.355 -245.289 -93.9486 -66.1874 -93.9486 -136.707 GPRESSURE: 45008500 166.948 538.2 -69.1308 209.303 -254.903 -128.825 -36.4826 -135.294 -160.96 PRESSAVG: 45008500 2.96764 -1.35375 69.1925 -1.35375 -55.1229 31.9352 69.1925 31.9352 -6.48336 GPRESSAVG: 45008500 2.74968 -1.62886 71.1991 -4.65659 -55.5328 32.055 66.6139 29.5549 -7.16311 TIMING: 45008500 CPU: 61183.1, 0.00963826/step Wall: 61183.1, 0.00963827/step, 13.3637 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45008500 1868.8135 10366.1901 6871.3479 82.6129 -81664.2196 714.4961 0.0000 0.0000 24557.5331 -37203.2261 312.0803 -61760.7592 -37024.0598 308.3110 -87.3425 -82.9718 349875.3335 -19.5462 -19.9821 LDB: ============= START OF LOAD BALANCING ============== 61189.2 LDB: ============== END OF LOAD BALANCING =============== 61189.2 LDB: =============== DONE WITH MIGRATION ================ 61189.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61189.6 LDB: Largest compute 107 load 0.044590 is 13.5% of average load 0.330425 LDB: Average compute 0.012511 is 3.8% of average load 0.330425 LDB: TIME 61189.6 LOAD: AVG 0.330425 MAX 0.356625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61189.6 LOAD: AVG 0.330425 MAX 0.356625 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61189.6 LOAD: AVG 0.330425 MAX 0.349607 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61189.6 LDB: =============== DONE WITH MIGRATION ================ 61189.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45009000 47.029 173.392 137.425 173.392 -421.682 -120 137.425 -120 462.556 GPRESSURE: 45009000 96.3265 257.573 108.937 113.285 -280.936 -104.615 -61.2088 -35.9953 323.621 PRESSAVG: 45009000 26.4219 1.02425 50.1861 1.02425 -43.8701 9.64898 50.1861 9.64898 7.00406 GPRESSAVG: 45009000 25.6689 0.168106 47.5668 2.76887 -44.2902 10.9367 49.1006 9.01263 7.17166 TIMING: 45009000 CPU: 61188, 0.00976025/step Wall: 61188, 0.00976025/step, 13.5315 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45009000 1930.0646 10380.8335 6904.8922 88.4166 -81486.6596 673.7491 0.0000 0.0000 24327.2752 -37181.4284 309.1542 -61508.7036 -36998.6297 309.5021 29.3009 46.3371 348942.9840 -3.4814 -3.8166 PRESSURE: 45009500 -128.967 -5.48321 -217.547 -5.48321 -528.844 -279.794 -217.547 -279.794 240.879 GPRESSURE: 45009500 -100.659 79.4557 -185.974 109.504 -454.395 -213.029 22.2171 -56.973 199.276 PRESSAVG: 45009500 -29.5089 -61.8462 -19.0831 -61.8462 9.60311 -0.328794 -19.0831 -0.328794 -10.0353 GPRESSAVG: 45009500 -28.5034 -62.7955 -19.121 -61.3808 11.7008 -0.00291936 -19.9245 -0.536016 -9.76114 TIMING: 45009500 CPU: 61192.9, 0.00978878/step Wall: 61192.9, 0.00978878/step, 13.5697 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45009500 1862.7642 10490.7490 6909.6393 92.0041 -81670.9289 668.3623 0.0000 0.0000 24467.6003 -37179.8096 310.9374 -61647.4100 -37002.8023 309.6294 -138.9774 -118.5929 349688.5490 -9.9804 -8.8546 PRESSURE: 45010000 -70.5383 227.941 -52.2098 227.941 -71.2641 31.3552 -52.2098 31.3552 174.735 GPRESSURE: 45010000 -248.267 293.175 101.688 216.862 0.482053 43.5394 -13.2887 104.955 343.641 PRESSAVG: 45010000 3.25993 -88.59 -0.413125 -88.59 38.3239 4.67945 -0.413125 4.67945 13.3514 GPRESSAVG: 45010000 4.76342 -87.0821 -1.5212 -88.4776 38.8415 5.22658 3.43778 5.16682 12.4186 TIMING: 45010000 CPU: 61197.7, 0.00964054/step Wall: 61197.7, 0.00964054/step, 13.3629 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45010000 1881.8811 10306.9303 6925.4502 101.2249 -81200.6338 555.9186 0.0000 0.0000 24548.2374 -36880.9913 311.9622 -61429.2287 -36708.1122 310.1352 10.9776 31.9522 350948.8300 18.3118 18.6745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45010000 WRITING COORDINATES TO DCD FILE AT STEP 45010000 WRITING COORDINATES TO RESTART FILE AT STEP 45010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45010500 287.156 64.3999 500.539 64.3999 -443.188 -117.02 500.539 -117.02 -60.1378 GPRESSURE: 45010500 101.023 142.32 483.706 239.071 -266.208 -3.94416 584.186 106.004 -6.51442 PRESSAVG: 45010500 -6.13175 -4.31432 -8.41492 -4.31432 4.7901 43.071 -8.41492 43.071 8.17282 GPRESSAVG: 45010500 -7.18922 -3.23835 -9.85833 -6.81669 5.89825 43.6729 -7.58099 42.9042 6.26919 TIMING: 45010500 CPU: 61202.6, 0.00964662/step Wall: 61202.6, 0.00964662/step, 13.3699 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45010500 1900.1731 10482.8514 6947.3721 91.1538 -81223.2605 373.7054 0.0000 0.0000 24373.4180 -37054.5867 309.7406 -61428.0047 -36880.7371 310.6070 -72.0568 -57.2331 349440.7531 2.2771 1.6594 LDB: ============= START OF LOAD BALANCING ============== 61204.8 LDB: ============== END OF LOAD BALANCING =============== 61204.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61204.8 LDB: ============= START OF LOAD BALANCING ============== 61205.1 LDB: Largest compute 98 load 0.045529 is 13.8% of average load 0.330357 LDB: Average compute 0.012510 is 3.8% of average load 0.330357 LDB: TIME 61205.1 LOAD: AVG 0.330357 MAX 0.356954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61205.2 LOAD: AVG 0.330357 MAX 0.356954 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61205.2 LOAD: AVG 0.330357 MAX 0.349912 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61205.2 LDB: =============== DONE WITH MIGRATION ================ 61205.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45011000 616.356 93.374 -26.8539 93.374 351.109 9.83712 -26.8539 9.83712 185.036 GPRESSURE: 45011000 509.204 -22.9667 189.302 86.3199 432.097 -139.58 26.3702 32.7952 288.026 PRESSAVG: 45011000 -12.8522 26.7684 74.9687 26.7684 26.1967 -19.7801 74.9687 -19.7801 16.1061 GPRESSAVG: 45011000 -13.8252 27.1113 77.4988 27.3766 27.0644 -19.79 74.7896 -20.1421 16.3964 TIMING: 45011000 CPU: 61207.4, 0.0097118/step Wall: 61207.4, 0.0097118/step, 13.4589 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45011000 1877.1354 10397.2221 6888.9996 92.8449 -81563.7000 733.3240 0.0000 0.0000 24325.4582 -37248.7157 309.1311 -61574.1739 -37073.1049 309.9957 384.1669 409.7758 349886.2754 9.8168 9.8785 PRESSURE: 45011500 -528.617 -263.945 136.321 -263.945 -178.654 23.7015 136.321 23.7015 -188.912 GPRESSURE: 45011500 -462.646 -278.436 108.785 -430.98 -224.379 63.7026 64.6837 334.769 -142.765 PRESSAVG: 45011500 -25.2055 -25.0193 -10.0458 -25.0193 13.1209 53.9645 -10.0458 53.9645 5.19054 GPRESSAVG: 45011500 -26.42 -23.477 -9.59947 -27.5372 11.9085 54.9703 -9.98148 53.2837 4.2787 TIMING: 45011500 CPU: 61212.3, 0.00968604/step Wall: 61212.3, 0.00968604/step, 13.4219 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45011500 1937.9820 10438.1300 6865.8301 87.0734 -81384.7244 601.7979 0.0000 0.0000 24457.1216 -36996.7894 310.8043 -61453.9109 -36814.7552 309.5846 -298.7278 -276.5965 349509.8344 -2.2980 -3.4109 PRESSURE: 45012000 -210.147 304.428 -89.003 304.428 -419.167 -50.0063 -89.003 -50.0063 230.035 GPRESSURE: 45012000 -227.786 365.038 -119.842 107.816 -337.763 -76.1561 39.1373 61.1599 208.958 PRESSAVG: 45012000 -35.8643 14.538 62.1438 14.538 40.8531 76.5384 62.1438 76.5384 -9.89233 GPRESSAVG: 45012000 -36.2889 13.1245 63.2786 14.4291 42.7185 76.358 63.3293 77.5429 -9.58295 TIMING: 45012000 CPU: 61217.1, 0.00969639/step Wall: 61217.1, 0.00969639/step, 13.4349 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45012000 1883.0981 10438.7916 6893.5590 90.1387 -81463.1117 728.1868 0.0000 0.0000 24404.8041 -37024.5335 310.1394 -61429.3375 -36835.6463 310.8058 -133.0929 -118.8634 350228.1996 -1.6345 -1.0511 LDB: ============= START OF LOAD BALANCING ============== 61220.3 LDB: ============== END OF LOAD BALANCING =============== 61220.3 LDB: =============== DONE WITH MIGRATION ================ 61220.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61220.7 LDB: Largest compute 2504 load 0.042777 is 13.0% of average load 0.330082 LDB: Average compute 0.012488 is 3.8% of average load 0.330082 LDB: TIME 61220.7 LOAD: AVG 0.330082 MAX 0.35752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61220.7 LOAD: AVG 0.330082 MAX 0.35752 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61220.7 LOAD: AVG 0.330082 MAX 0.347367 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61220.7 LDB: =============== DONE WITH MIGRATION ================ 61220.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45012500 96.0589 -286.542 -149.417 -286.542 -563.881 11.0975 -149.417 11.0975 -246.312 GPRESSURE: 45012500 21.2929 -229.784 -212.704 -209.728 -468.003 -16.0545 -169.839 108.008 -273.448 PRESSAVG: 45012500 -42.5863 18.767 18.3091 18.767 38.5814 38.4853 18.3091 38.4853 4.4416 GPRESSAVG: 45012500 -41.2568 22.1953 17.4685 19.1041 37.4179 38.5146 17.123 39.4074 4.50011 TIMING: 45012500 CPU: 61221.9, 0.009669/step Wall: 61221.9, 0.009669/step, 13.3956 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45012500 1913.5456 10567.4715 6898.3615 102.7453 -81307.6365 599.1344 0.0000 0.0000 24277.1741 -36949.2040 308.5175 -61226.3781 -36776.8538 311.3718 -238.0446 -240.0529 351781.9331 0.1456 0.2204 PRESSURE: 45013000 142.552 232.363 -212.1 232.363 -218.166 -216.683 -212.1 -216.683 -452.783 GPRESSURE: 45013000 16.4236 282.932 -84.7955 213.298 -214.539 -120.405 -164.722 -83.6687 -284.65 PRESSAVG: 45013000 -52.9926 -22.2986 -13.8916 -22.2986 35.5441 24.0943 -13.8916 24.0943 1.3961 GPRESSAVG: 45013000 -55.138 -20.7757 -12.9726 -21.8704 34.3409 25.1822 -14.1174 22.7342 2.36838 TIMING: 45013000 CPU: 61226.7, 0.00958378/step Wall: 61226.7, 0.00958378/step, 13.2762 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45013000 1856.4811 10466.7537 6899.0230 84.5077 -81134.0467 470.2157 0.0000 0.0000 24291.5679 -37065.4976 308.7004 -61357.0655 -36893.9916 309.9354 -176.1323 -160.9216 350795.9505 -5.3508 -6.1429 PRESSURE: 45013500 -56.9219 17.56 -158.614 17.56 -102.949 -76.9872 -158.614 -76.9872 225.176 GPRESSURE: 45013500 -51.9598 47.0327 -87.2817 176.808 -16.2401 -268.537 -58.0241 -130.83 214.911 PRESSAVG: 45013500 -40.8598 10.0693 84.4965 10.0693 -2.4808 -18.4487 84.4965 -18.4487 14.5268 GPRESSAVG: 45013500 -40.6702 9.86039 84.0551 11.0732 -2.35156 -19.094 85.2321 -18.8395 14.0331 TIMING: 45013500 CPU: 61231.6, 0.00974233/step Wall: 61231.6, 0.00974233/step, 13.4945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45013500 1841.2271 10466.9543 6887.6880 104.2555 -81299.7472 624.5102 0.0000 0.0000 24368.8347 -37006.2773 309.6823 -61375.1120 -36833.1776 309.2526 21.7685 48.9036 351526.8655 -9.6046 -9.6629 LDB: ============= START OF LOAD BALANCING ============== 61235.7 LDB: ============== END OF LOAD BALANCING =============== 61235.7 LDB: =============== DONE WITH MIGRATION ================ 61235.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61236.1 LDB: Largest compute 107 load 0.043514 is 13.3% of average load 0.328105 LDB: Average compute 0.012403 is 3.8% of average load 0.328105 LDB: TIME 61236.1 LOAD: AVG 0.328105 MAX 0.359478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61236.1 LOAD: AVG 0.328105 MAX 0.359478 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61236.1 LOAD: AVG 0.328105 MAX 0.347377 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61236.1 LDB: =============== DONE WITH MIGRATION ================ 61236.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45014000 -211.714 52.8997 168.566 52.8997 -9.91446 -0.641892 168.566 -0.641892 -712.157 GPRESSURE: 45014000 -76.5148 22.7021 170.857 41.418 -27.4531 96.7408 292.943 8.61318 -740.56 PRESSAVG: 45014000 -1.70468 8.88961 51.493 8.88961 0.987918 -2.18959 51.493 -2.18959 8.52176 GPRESSAVG: 45014000 -0.431687 8.38109 52.1008 9.42306 1.54392 -0.382916 49.9293 -2.0885 8.39591 TIMING: 45014000 CPU: 61236.4, 0.0096621/step Wall: 61236.4, 0.0096621/step, 13.382 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45014000 1945.5857 10431.7402 6887.0391 90.2493 -81314.2447 729.9224 0.0000 0.0000 24515.4184 -36714.2895 311.5451 -61229.7079 -36525.6664 310.4919 -311.2620 -281.5095 351925.7452 2.6017 3.1694 PRESSURE: 45014500 -20.5983 -93.9276 -125.404 -93.9276 38.1068 -26.5048 -125.404 -26.5048 -326.572 GPRESSURE: 45014500 -83.8825 -180.487 -62.319 41.9885 170.451 -105.086 -108.816 -79.0001 -319.443 PRESSAVG: 45014500 -11.2795 -40.2215 -2.52322 -40.2215 -14.2722 -32.3177 -2.52322 -32.3177 13.9871 GPRESSAVG: 45014500 -9.71218 -36.777 -1.4739 -38.5261 -14.6385 -33.303 -0.330185 -32.3411 13.1818 TIMING: 45014500 CPU: 61241.2, 0.0096125/step Wall: 61241.2, 0.0096125/step, 13.312 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45014500 1888.8133 10362.1041 6926.0036 82.3239 -81168.3524 531.2179 0.0000 0.0000 24367.5242 -37010.3654 309.6657 -61377.8897 -36836.3919 311.6263 -103.0212 -77.6247 350944.7571 -3.8549 -3.7230 WRITING COORDINATES TO DCD FILE AT STEP 45015000 WRITING COORDINATES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45015000 162.619 -63.5179 115.858 -63.5179 -30.8322 512.637 115.858 512.637 -399.45 GPRESSURE: 45015000 65.2516 49.6471 168.184 -95.6462 55.5732 432.088 121.502 424.679 -319.492 PRESSAVG: 45015000 12.2588 -18.4243 7.76341 -18.4243 -39.0828 -0.487573 7.76341 -0.487573 -1.62004 GPRESSAVG: 45015000 11.5131 -18.6445 6.48654 -20.1717 -38.7446 0.741767 7.17267 -0.458239 -0.912876 TIMING: 45015000 CPU: 61246.1, 0.00961679/step Wall: 61246.1, 0.00961679/step, 13.3166 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45015000 1928.9598 10390.4237 6899.6614 82.8027 -81701.8379 830.3787 0.0000 0.0000 24620.3837 -36949.2278 312.8790 -61569.6116 -36769.0812 309.9981 -89.2210 -66.2223 350018.7026 -9.4813 -9.3814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45015000 LDB: ============= START OF LOAD BALANCING ============== 61251.1 LDB: ============== END OF LOAD BALANCING =============== 61251.1 LDB: =============== DONE WITH MIGRATION ================ 61251.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61251.5 LDB: Largest compute 2569 load 0.043159 is 13.1% of average load 0.329457 LDB: Average compute 0.012478 is 3.8% of average load 0.329457 LDB: TIME 61251.5 LOAD: AVG 0.329457 MAX 0.358168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61251.5 LOAD: AVG 0.329457 MAX 0.358168 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61251.5 LOAD: AVG 0.329457 MAX 0.348676 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61251.5 LDB: =============== DONE WITH MIGRATION ================ 61251.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45015500 -42.3222 -303.577 174.957 -303.577 28.6131 372.627 174.957 372.627 151.588 GPRESSURE: 45015500 83.5904 -185.023 202.461 -242.801 -61.1769 265.791 113.094 431.886 82.1808 PRESSAVG: 45015500 -1.02919 44.2496 -6.4539 44.2496 30.8767 11.9164 -6.4539 11.9164 6.72754 GPRESSAVG: 45015500 -0.109024 44.9203 -5.77853 44.407 29.1137 12.0752 -5.76488 13.0216 5.2417 TIMING: 45015500 CPU: 61250.9, 0.00965039/step Wall: 61250.9, 0.00965039/step, 13.3618 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45015500 1871.0473 10460.4876 6866.8080 93.0322 -81352.1984 667.7256 0.0000 0.0000 24566.9753 -36826.1224 312.2003 -61393.0977 -36643.2875 311.0082 45.9598 34.8648 352293.7376 12.1917 11.4154 PRESSURE: 45016000 238.546 -98.7276 -39.4519 -98.7276 -134.402 -125.297 -39.4519 -125.297 212.291 GPRESSURE: 45016000 269.385 -3.33993 30.3789 -142.182 -12.9092 -178.339 -98.3668 -153.95 112.564 PRESSAVG: 45016000 -16.134 25.426 46.1341 25.426 33.5604 29.4529 46.1341 29.4529 -7.07172 GPRESSAVG: 45016000 -16.5598 26.8036 46.6302 24.5218 36.1857 31.589 44.3327 28.6293 -9.04834 TIMING: 45016000 CPU: 61255.7, 0.00963637/step Wall: 61255.7, 0.00963637/step, 13.341 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45016000 1928.7713 10476.5540 6888.5891 74.2356 -81545.8871 769.5451 0.0000 0.0000 24496.5882 -36911.6038 311.3058 -61408.1920 -36730.3259 310.9438 105.4784 123.0132 351173.5134 3.4516 3.5259 PRESSURE: 45016500 98.7143 -92.4909 -2.22494 -92.4909 163.691 -18.21 -2.22494 -18.21 -62.4345 GPRESSURE: 45016500 105.957 -176.323 104.083 -69.6221 229.189 -120.99 -7.55949 -30.9059 -123.697 PRESSAVG: 45016500 -0.0128756 16.0577 6.09852 16.0577 28.0185 2.52623 6.09852 2.52624 9.05137 GPRESSAVG: 45016500 0.124372 16.6692 5.75666 18.1065 27.2525 0.950866 8.03052 3.83564 9.50295 TIMING: 45016500 CPU: 61260.5, 0.00956614/step Wall: 61260.5, 0.00956614/step, 13.2425 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45016500 1869.0102 10519.2905 6845.2492 92.2993 -81704.1250 918.9736 0.0000 0.0000 24373.2921 -37086.0101 309.7390 -61459.3023 -36922.6753 310.8382 66.6569 70.4833 351420.8004 12.3523 12.2933 LDB: ============= START OF LOAD BALANCING ============== 61266.5 LDB: ============== END OF LOAD BALANCING =============== 61266.5 LDB: =============== DONE WITH MIGRATION ================ 61266.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61266.9 LDB: Largest compute 2503 load 0.044053 is 13.4% of average load 0.329321 LDB: Average compute 0.012410 is 3.8% of average load 0.329321 LDB: TIME 61266.9 LOAD: AVG 0.329321 MAX 0.354538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61266.9 LOAD: AVG 0.329321 MAX 0.354538 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61266.9 LOAD: AVG 0.329321 MAX 0.348848 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61266.9 LDB: =============== DONE WITH MIGRATION ================ 61266.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45017000 276.961 -7.12052 -349.261 -7.12052 611.669 125.279 -349.261 125.279 -241.797 GPRESSURE: 45017000 251.299 -29.366 -240.999 -49.7956 597.513 168.812 -191.917 74.6676 -212.284 PRESSAVG: 45017000 -45.2789 -30.593 49.15 -30.593 46.2638 -18.621 49.15 -18.621 0.311489 GPRESSAVG: 45017000 -44.561 -29.2774 51.3474 -30.4253 47.7637 -18.2342 48.0815 -19.0318 -0.564479 TIMING: 45017000 CPU: 61265.3, 0.00961683/step Wall: 61265.3, 0.00961683/step, 13.3113 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45017000 1887.9386 10481.1916 6859.6349 83.4604 -81716.3773 1004.0204 0.0000 0.0000 24393.7804 -37006.3509 309.9993 -61400.1313 -36830.1362 310.2333 215.6110 212.1759 351045.8980 0.4321 0.8794 PRESSURE: 45017500 216.468 243.47 -226.526 243.47 468.073 -16.7777 -226.526 -16.7777 95.0502 GPRESSURE: 45017500 338.936 281.957 -223.063 -33.0711 462.409 -22.7381 -45.8544 -9.00779 97.7117 PRESSAVG: 45017500 -43.076 -33.9803 60.4114 -33.9803 78.4676 31.9312 60.4114 31.9312 -6.91713 GPRESSAVG: 45017500 -43.4844 -34.2979 60.2949 -36.8314 79.1183 31.7183 60.6929 31.903 -6.88353 TIMING: 45017500 CPU: 61270.1, 0.00969174/step Wall: 61270.1, 0.00969174/step, 13.4136 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45017500 1847.3848 10516.3323 6832.9385 92.6353 -81651.3762 816.8524 0.0000 0.0000 24449.5131 -37095.7199 310.7076 -61545.2330 -36914.4778 309.9066 259.8635 299.6855 349262.5790 9.4915 9.5834 PRESSURE: 45018000 -108.257 -217.638 594.166 -217.638 -539.474 -32.851 594.166 -32.851 -20.5342 GPRESSURE: 45018000 -114.849 -263.7 491.333 -60.4015 -428.984 -22.3175 343.275 -155.552 -87.297 PRESSAVG: 45018000 12.16 -28.6662 15.1878 -28.6662 21.8005 11.6572 15.1878 11.6572 -6.42569 GPRESSAVG: 45018000 11.7223 -32.0983 14.4135 -27.9504 22.4065 12.1765 12.9245 8.74741 -5.24325 TIMING: 45018000 CPU: 61274.9, 0.00959581/step Wall: 61274.9, 0.00959581/step, 13.2795 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45018000 1918.2572 10593.4613 6855.2780 96.4449 -81329.5444 614.4486 0.0000 0.0000 24453.3436 -36798.3108 310.7563 -61251.6544 -36613.7968 310.1613 -222.7550 -210.3768 350947.6948 9.1783 9.6285 PRESSURE: 45018500 -56.4217 -47.883 -72.1056 -47.883 204.789 75.1433 -72.1056 75.1433 91.2358 GPRESSURE: 45018500 21.6016 6.35381 -201.47 -24.0429 214.172 -0.641865 -33.6824 -73.8348 52.6433 PRESSAVG: 45018500 16.7547 -49.4238 84.7172 -49.4238 1.06508 27.6257 84.7172 27.6257 24.9237 GPRESSAVG: 45018500 17.1629 -48.5373 85.3777 -49.4347 -0.588996 28.0436 85.7812 26.8807 23.3327 TIMING: 45018500 CPU: 61279.7, 0.00961366/step Wall: 61279.7, 0.00961366/step, 13.3029 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45018500 1912.5763 10495.6909 6911.6318 88.3912 -81468.2275 811.0879 0.0000 0.0000 24171.5194 -37077.3299 307.1748 -61248.8494 -36897.9653 311.1516 79.8677 96.1389 349522.6324 14.2479 13.3022 LDB: ============= START OF LOAD BALANCING ============== 61281.9 LDB: ============== END OF LOAD BALANCING =============== 61281.9 LDB: =============== DONE WITH MIGRATION ================ 61281.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61282.3 LDB: Largest compute 2503 load 0.042036 is 12.8% of average load 0.328756 LDB: Average compute 0.012450 is 3.8% of average load 0.328756 LDB: TIME 61282.3 LOAD: AVG 0.328756 MAX 0.356062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61282.3 LOAD: AVG 0.328756 MAX 0.356062 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61282.3 LOAD: AVG 0.328756 MAX 0.347835 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61282.3 LDB: =============== DONE WITH MIGRATION ================ 61282.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45019000 -548.519 -75.1084 148.763 -75.1084 -129.734 -154.558 148.763 -154.558 -209.776 GPRESSURE: 45019000 -606.694 -97.0552 0.349902 -151.178 -132.962 -85.9265 143.723 -366.188 -83.4966 PRESSAVG: 45019000 -25.1453 18.8839 57.8043 18.8839 -6.69709 33.1928 57.8043 33.1928 8.69727 GPRESSAVG: 45019000 -25.7271 18.3467 57.9947 19.8474 -7.96357 32.8047 58.508 30.9946 9.97047 TIMING: 45019000 CPU: 61284.6, 0.00973825/step Wall: 61284.6, 0.00973825/step, 13.4739 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45019000 1919.0446 10383.8231 6871.3183 90.7510 -81471.1818 641.6413 0.0000 0.0000 24592.2321 -36972.3715 312.5213 -61564.6036 -36803.2110 310.2889 -296.0096 -274.3839 350028.4784 -7.7150 -7.9067 PRESSURE: 45019500 494.882 410.86 -470.837 410.86 411.274 356.518 -470.837 356.518 71.2956 GPRESSURE: 45019500 445.042 304.74 -578.2 452.044 353.35 329.998 -274.042 376.957 186.882 PRESSAVG: 45019500 -11.1812 -5.08842 -42.0052 -5.08842 40.142 -19.8181 -42.0052 -19.8181 10.4218 GPRESSAVG: 45019500 -9.9063 -5.26391 -44.0942 -4.13067 40.7401 -21.82 -42.7771 -18.1663 10.9603 TIMING: 45019500 CPU: 61289.5, 0.00969039/step Wall: 61289.5, 0.00969039/step, 13.4064 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45019500 1920.0526 10475.0944 6890.1596 84.3563 -81945.5929 812.1309 0.0000 0.0000 24413.8143 -37349.9847 310.2539 -61763.7990 -37182.3569 310.5146 325.8171 328.4246 348712.1950 13.1275 13.9314 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 -367.349 209.204 80.2066 209.204 109.793 -8.4323 80.2066 -8.4323 -568.497 GPRESSURE: 45020000 -227.428 171.789 41.3224 321.888 -17.4597 -97.3266 157.321 193.465 -515.078 PRESSAVG: 45020000 39.2156 3.85949 -32.7239 3.85949 -7.30609 20.5502 -32.7239 20.5502 -24.8346 GPRESSAVG: 45020000 38.7267 4.93796 -31.5394 3.39944 -5.21305 18.1991 -33.7038 19.6063 -24.9383 TIMING: 45020000 CPU: 61294.3, 0.00959154/step Wall: 61294.3, 0.00959154/step, 13.2683 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45020000 1917.9083 10330.3013 6885.8684 92.7920 -81580.0195 774.4224 0.0000 0.0000 24038.8462 -37539.8809 305.4888 -61578.7271 -37362.3229 307.4059 -275.3507 -253.3219 350865.6836 2.3583 2.8585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45020000 LDB: ============= START OF LOAD BALANCING ============== 61297.4 LDB: ============== END OF LOAD BALANCING =============== 61297.4 LDB: =============== DONE WITH MIGRATION ================ 61297.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61297.8 LDB: Largest compute 77 load 0.043069 is 13.1% of average load 0.329754 LDB: Average compute 0.012508 is 3.8% of average load 0.329754 LDB: TIME 61297.8 LOAD: AVG 0.329754 MAX 0.354565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61297.8 LOAD: AVG 0.329754 MAX 0.354565 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61297.8 LOAD: AVG 0.329754 MAX 0.348191 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61297.8 LDB: =============== DONE WITH MIGRATION ================ 61297.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45020500 -553.982 -170.052 93.3557 -170.052 -42.1579 79.2334 93.3557 79.2334 16.2514 GPRESSURE: 45020500 -336.92 -275.536 9.01506 -38.252 -14.0886 121.018 35.5715 -5.15629 -152.548 PRESSAVG: 45020500 -22.2537 -22.6604 0.11572 -22.6604 73.7106 -62.2828 0.11572 -62.2828 20.4844 GPRESSAVG: 45020500 -20.9796 -22.8423 0.245325 -21.8362 73.4716 -62.3539 0.710185 -61.9561 21.2234 TIMING: 45020500 CPU: 61299.1, 0.0096558/step Wall: 61299.1, 0.0096558/step, 13.3559 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45020500 1958.7918 10456.8707 6839.4524 85.4462 -81481.9855 735.4644 0.0000 0.0000 24493.3873 -36912.5726 311.2652 -61405.9599 -36730.0339 309.0969 -193.2962 -167.8522 350919.3255 23.9804 24.5718 PRESSURE: 45021000 284.992 -219.313 -208.716 -219.313 662.655 340.582 -208.716 340.582 364.647 GPRESSURE: 45021000 461.49 -257.022 -204.258 -312.952 525.588 315.982 -131.23 231.636 366.763 PRESSAVG: 45021000 -68.5481 -48.3798 31.0187 -48.3798 62.7624 -58.5382 31.0187 -58.5382 6.02821 GPRESSAVG: 45021000 -69.9133 -46.7417 30.5157 -47.9137 62.3625 -59.3813 34.0871 -59.3279 6.02566 TIMING: 45021000 CPU: 61303.9, 0.0096269/step Wall: 61303.9, 0.0096269/step, 13.3145 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45021000 1990.2715 10404.0098 6846.9869 86.2515 -81989.6474 1092.0289 0.0000 0.0000 24423.7598 -37146.3391 310.3803 -61570.0989 -36977.0138 310.5290 437.4310 451.2806 350715.5925 0.0808 -0.5084 PRESSURE: 45021500 337.957 80.5439 -387.416 80.5439 365.792 -189.938 -387.416 -189.938 -2.46718 GPRESSURE: 45021500 293.911 -129.966 -514.929 -35.8133 327.934 -274.102 -373.958 -302.046 127.252 PRESSAVG: 45021500 55.3993 -14.3812 -8.175 -14.3812 7.19907 -5.05656 -8.175 -5.05656 -2.71617 GPRESSAVG: 45021500 56.2501 -17.1186 -9.14485 -13.4524 7.07644 -6.87491 -6.91463 -6.27994 -1.42374 TIMING: 45021500 CPU: 61308.7, 0.00954369/step Wall: 61308.7, 0.00954369/step, 13.1981 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45021500 1920.4098 10441.1624 6892.0518 96.4464 -81693.4853 919.7319 0.0000 0.0000 24423.4501 -37000.2329 310.3764 -61423.6830 -36824.3696 311.0398 233.7606 249.6988 350346.2113 19.9607 20.6343 LDB: ============= START OF LOAD BALANCING ============== 61312.8 LDB: ============== END OF LOAD BALANCING =============== 61312.8 LDB: =============== DONE WITH MIGRATION ================ 61312.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61313.2 LDB: Largest compute 107 load 0.045595 is 13.9% of average load 0.328768 LDB: Average compute 0.012467 is 3.8% of average load 0.328768 LDB: TIME 61313.2 LOAD: AVG 0.328768 MAX 0.356316 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61313.2 LOAD: AVG 0.328768 MAX 0.356316 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61313.2 LOAD: AVG 0.328768 MAX 0.347699 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61313.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61313.2 PRESSURE: 45022000 -472.697 -53.0816 -170.617 -53.0816 -55.8488 81.5124 -170.617 81.5124 -500.7 GPRESSURE: 45022000 -431.657 -106.584 -48.505 -186.383 -147.217 72.7627 -160.698 92.0473 -444.13 PRESSAVG: 45022000 53.4717 -7.44561 -20.8752 -7.44561 -35.708 -48.822 -20.8752 -48.822 -29.9533 GPRESSAVG: 45022000 52.5896 -7.40293 -21.027 -8.01273 -35.6881 -48.8201 -23.0869 -49.4388 -31.001 TIMING: 45022000 CPU: 61313.5, 0.00961995/step Wall: 61313.5, 0.00961995/step, 13.3023 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45022000 1920.1835 10521.8269 6839.9689 94.4059 -81161.7943 485.2540 0.0000 0.0000 24501.1555 -36798.9997 311.3639 -61300.1552 -36616.9304 311.7971 -343.0818 -341.0014 350835.7564 -4.0632 -4.6998 PRESSURE: 45022500 -279.453 426.619 283.595 426.619 -563.558 11.1669 283.595 11.1669 -406.233 GPRESSURE: 45022500 -284.16 351.148 181.944 342.465 -525.007 33.1544 43.6782 55.4597 -363.577 PRESSAVG: 45022500 -30.2068 -5.29676 8.70313 -5.29676 -14.5002 -78.1804 8.70313 -78.1804 2.69703 GPRESSAVG: 45022500 -28.4288 -4.8107 8.54036 -7.38865 -15.0177 -78.9841 7.73499 -76.7168 1.948 TIMING: 45022500 CPU: 61318.3, 0.00955558/step Wall: 61318.3, 0.00955558/step, 13.2119 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45022500 1903.3697 10401.2118 6865.0493 91.9103 -81284.2622 510.9457 0.0000 0.0000 24618.2179 -36893.5575 312.8515 -61511.7754 -36709.6973 311.2257 -416.4148 -390.9145 352528.5425 -14.0033 -13.8329 PRESSURE: 45023000 -233.725 -437.475 87.8142 -437.475 -134.645 252.673 87.8142 252.673 -33.1738 GPRESSURE: 45023000 -221.642 -263.868 3.1113 -162.012 -165.543 66.6229 97.8675 294.297 22.8407 PRESSAVG: 45023000 0.375614 1.51776 -26.1363 1.51776 4.12832 -40.7725 -26.1363 -40.7725 -17.279 GPRESSAVG: 45023000 -0.432726 0.857917 -25.8056 2.20852 4.25981 -40.7404 -24.9877 -40.105 -18.498 TIMING: 45023000 CPU: 61323.1, 0.00960498/step Wall: 61323.1, 0.00960498/step, 13.2789 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45023000 1902.0058 10321.4686 6887.6817 90.5174 -80951.7228 454.6402 0.0000 0.0000 24576.1816 -36719.2276 312.3173 -61295.4092 -36534.3197 310.9009 -133.8476 -121.4484 351842.3377 -4.2583 -4.8903 LDB: ============= START OF LOAD BALANCING ============== 61328.1 LDB: ============== END OF LOAD BALANCING =============== 61328.1 LDB: =============== DONE WITH MIGRATION ================ 61328.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61328.5 LDB: Largest compute 107 load 0.043245 is 13.2% of average load 0.328538 LDB: Average compute 0.012415 is 3.8% of average load 0.328538 LDB: TIME 61328.5 LOAD: AVG 0.328538 MAX 0.350834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61328.5 LOAD: AVG 0.328538 MAX 0.350834 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61328.5 LOAD: AVG 0.328538 MAX 0.348061 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61328.5 LDB: =============== DONE WITH MIGRATION ================ 61328.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45023500 730.784 -72.514 -162.44 -72.514 -60.0923 -363.846 -162.44 -363.846 840.601 GPRESSURE: 45023500 755.864 -38.019 -261.986 1.87773 48.8392 -330.179 -211.698 -210.801 793.661 PRESSAVG: 45023500 6.34707 -66.2821 24.2899 -66.2821 -18.8285 -81.1026 24.2899 -81.1026 14.9016 GPRESSAVG: 45023500 5.85424 -65.9005 24.025 -66.4276 -18.0856 -81.532 25.7782 -79.7026 14.2833 TIMING: 45023500 CPU: 61327.8, 0.00958092/step Wall: 61327.8, 0.00958092/step, 13.2443 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45023500 1835.5853 10389.0065 6887.1380 87.7202 -81257.5726 727.5827 0.0000 0.0000 24514.9553 -36815.5845 311.5392 -61330.5399 -36624.9921 310.1345 503.7641 532.7882 351099.6783 0.8067 0.6840 PRESSURE: 45024000 -228.072 -235.174 152.333 -235.174 -203.022 27.4942 152.333 27.4942 147.798 GPRESSURE: 45024000 -211.228 -281.889 107.382 -279.23 -166.959 -19.9987 -27.4239 -42.8305 147.673 PRESSAVG: 45024000 72.0549 -55.6146 48.8953 -55.6146 -58.5216 -39.6789 48.8953 -39.6789 2.30833 GPRESSAVG: 45024000 72.5567 -57.3286 49.6333 -55.919 -58.7914 -39.2922 47.6822 -40.6991 2.82933 TIMING: 45024000 CPU: 61332.6, 0.00956393/step Wall: 61332.6, 0.00956393/step, 13.2195 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45024000 1917.2406 10422.7081 6870.6892 97.3766 -81381.0763 717.9812 0.0000 0.0000 24564.3361 -36790.7445 312.1668 -61355.0806 -36605.9202 311.5445 -94.4323 -76.8381 352137.1621 5.2805 5.5315 PRESSURE: 45024500 -57.2341 8.04328 -68.6291 8.04328 78.0496 10.6175 -68.6291 10.6175 230.4 GPRESSURE: 45024500 -105.163 -92.3208 -142.182 147.116 282.869 -111.967 11.3337 45.1671 182.19 PRESSAVG: 45024500 -22.5346 2.19869 30.1646 2.19869 -78.9276 -26.4876 30.1646 -26.4876 5.06704 GPRESSAVG: 45024500 -23.5623 1.13607 31.3874 6.08418 -79.4689 -25.202 30.0453 -28.4941 5.20328 TIMING: 45024500 CPU: 61337.4, 0.00949478/step Wall: 61337.4, 0.00949478/step, 13.1226 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45024500 1890.3546 10396.1036 6863.0617 82.1752 -81416.9925 879.0590 0.0000 0.0000 24492.1366 -36814.1018 311.2493 -61306.2383 -36629.4295 310.3793 83.7387 119.9650 352702.8946 -32.1317 -32.6093 LDB: ============= START OF LOAD BALANCING ============== 61343.4 LDB: ============== END OF LOAD BALANCING =============== 61343.4 LDB: =============== DONE WITH MIGRATION ================ 61343.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61343.7 LDB: Largest compute 107 load 0.044729 is 13.6% of average load 0.328434 LDB: Average compute 0.012365 is 3.8% of average load 0.328434 LDB: TIME 61343.8 LOAD: AVG 0.328434 MAX 0.354249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61343.8 LOAD: AVG 0.328434 MAX 0.354249 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61343.8 LOAD: AVG 0.328434 MAX 0.346968 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61343.8 LDB: =============== DONE WITH MIGRATION ================ 61343.8 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 -30.6216 253.409 -264.348 253.409 378.45 83.2058 -264.348 83.2058 406.785 GPRESSURE: 45025000 209.826 248.385 -236.112 256.899 300.726 9.11548 -370.11 110.145 360.983 PRESSAVG: 45025000 5.21547 -38.7272 39.2635 -38.7272 -41.0114 1.3397 39.2635 1.3397 1.29687 GPRESSAVG: 45025000 6.31731 -38.0752 39.7113 -40.0752 -41.9419 -0.962053 39.2548 1.43872 -0.40274 TIMING: 45025000 CPU: 61342.2, 0.00974559/step Wall: 61342.2, 0.00974559/step, 13.4679 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45025000 1931.0078 10438.6850 6940.3214 88.7772 -81609.0967 938.5659 0.0000 0.0000 24443.8058 -36827.9336 310.6351 -61271.7394 -36656.8455 310.9555 251.5379 290.5117 352003.8332 -11.4997 -12.0091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45025000 PRESSURE: 45025500 -1.48985 -519.906 -304.153 -519.906 -25.554 -160.993 -304.153 -160.993 -173.001 GPRESSURE: 45025500 11.8784 -435.478 -329.471 -372.782 115.89 -240.819 -226.274 -77.3711 -251.575 PRESSAVG: 45025500 -4.04264 -21.1374 -36.2407 -21.1374 39.3025 -90.9125 -36.2407 -90.9125 -13.8536 GPRESSAVG: 45025500 -5.22156 -21.9859 -37.1451 -21.315 41.0337 -90.2839 -34.9511 -92.4425 -13.9826 TIMING: 45025500 CPU: 61347, 0.00952638/step Wall: 61347, 0.00952638/step, 13.1636 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45025500 1919.4217 10392.7218 6885.0354 97.2062 -81390.5486 702.0622 0.0000 0.0000 24465.0317 -36929.0696 310.9048 -61394.1013 -36752.5381 311.5290 -66.6815 -41.2689 350953.4193 7.1354 7.2765 PRESSURE: 45026000 415.856 -349.293 212.957 -349.293 -75.052 131.292 212.957 131.292 -319.039 GPRESSURE: 45026000 339.834 -208.544 279.008 -321.035 -43.5044 93.2813 287.362 121.517 -262.169 PRESSAVG: 45026000 16.5802 -66.8551 7.83064 -66.8551 -18.1757 -21.4994 7.83064 -21.4994 -10.6165 GPRESSAVG: 45026000 16.4998 -67.4723 7.13075 -67.6721 -18.9518 -22.1171 9.44451 -24.1069 -8.85302 TIMING: 45026000 CPU: 61351.8, 0.00955778/step Wall: 61351.8, 0.00955778/step, 13.2057 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45026000 1961.4407 10483.0398 6875.5776 89.0561 -81548.4611 787.8211 0.0000 0.0000 24474.7006 -36876.8251 311.0277 -61351.5258 -36694.1147 310.4677 7.2550 11.3870 351661.4147 -4.0707 -3.7683 PRESSURE: 45026500 91.499 -148.509 -206.609 -148.509 -173.303 -90.3667 -206.609 -90.3667 242.484 GPRESSURE: 45026500 63.5566 10.951 -171.637 -202.448 -87.4896 -121.882 56.8123 -18.1847 263.405 PRESSAVG: 45026500 3.0298 1.11973 -47.7727 1.11973 38.8936 -34.6219 -47.7727 -34.6219 13.176 GPRESSAVG: 45026500 3.19191 4.75449 -44.7247 0.401661 38.2738 -35.2707 -48.5318 -33.1325 15.3112 TIMING: 45026500 CPU: 61356.6, 0.00967153/step Wall: 61356.6, 0.00967153/step, 13.3615 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45026500 1857.9610 10360.0093 6851.6383 94.3807 -81205.7875 503.0752 0.0000 0.0000 24653.5185 -36885.2046 313.3001 -61538.7231 -36712.6874 311.1114 53.5600 79.8240 350982.5918 18.3664 18.9256 LDB: ============= START OF LOAD BALANCING ============== 61358.8 LDB: ============== END OF LOAD BALANCING =============== 61358.8 LDB: =============== DONE WITH MIGRATION ================ 61358.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61359.2 LDB: Largest compute 2528 load 0.043960 is 13.4% of average load 0.328834 LDB: Average compute 0.012432 is 3.8% of average load 0.328834 LDB: TIME 61359.2 LOAD: AVG 0.328834 MAX 0.352941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61359.2 LOAD: AVG 0.328834 MAX 0.352941 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61359.2 LOAD: AVG 0.328834 MAX 0.347809 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61359.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61359.2 PRESSURE: 45027000 -583.384 107.204 -114.582 107.204 288.589 260.361 -114.582 260.361 -61.7708 GPRESSURE: 45027000 -500.598 135.134 -231.012 -24.8992 168.442 84.6933 -104.967 281.033 11.6266 PRESSAVG: 45027000 -8.47163 -0.196126 -41.295 -0.196126 -54.0736 -25.2243 -41.295 -25.2243 10.6832 GPRESSAVG: 45027000 -8.38863 -1.81587 -37.8161 1.40915 -54.0167 -24.6267 -43.6167 -25.8165 11.2001 TIMING: 45027000 CPU: 61361.4, 0.00962125/step Wall: 61361.4, 0.00962125/step, 13.2907 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45027000 1870.5637 10421.6154 6874.5837 85.1549 -81447.7446 572.6900 0.0000 0.0000 24483.0392 -37140.0977 311.1336 -61623.1368 -36963.3319 310.9172 -118.8555 -106.8428 351132.8946 -17.2873 -17.0684 PRESSURE: 45027500 312.631 -160.426 157.553 -160.426 -131.867 -123.57 157.553 -123.57 -640.667 GPRESSURE: 45027500 327.651 -241.133 192.606 -120.038 60.1639 -55.4967 209.949 -212.776 -709.921 PRESSAVG: 45027500 27.8736 -34.0816 28.2742 -34.0816 1.1866 30.6831 28.2742 30.6831 -5.5389 GPRESSAVG: 45027500 27.2332 -34.0418 28.0509 -35.314 0.0787352 31.6358 28.1841 28.4973 -4.01089 TIMING: 45027500 CPU: 61366.2, 0.00955612/step Wall: 61366.2, 0.00955612/step, 13.1994 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45027500 1903.5895 10370.5156 6866.4793 95.6923 -81602.5171 621.5691 0.0000 0.0000 24249.4566 -37495.2147 308.1652 -61744.6712 -37318.1587 309.1150 -153.3012 -107.3687 350241.6123 7.8404 7.7670 PRESSURE: 45028000 -372.47 163.119 43.1194 163.119 -193.63 148.215 43.1194 148.215 7.11901 GPRESSURE: 45028000 -230.642 163.516 47.2493 261.409 -270.105 69.0953 110.846 188.885 46.1515 PRESSAVG: 45028000 46.5293 4.64717 51.3659 4.64717 -62.0935 -37.952 51.3659 -37.952 -1.18343 GPRESSAVG: 45028000 47.2785 5.48241 52.7155 7.3845 -62.4407 -38.1099 51.734 -36.5821 0.106574 TIMING: 45028000 CPU: 61371, 0.00960458/step Wall: 61371, 0.00960457/step, 13.265 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45028000 1935.6877 10448.2440 6914.2961 90.6783 -81560.8121 627.6220 0.0000 0.0000 24372.5378 -37171.7463 309.7294 -61544.2841 -36995.1313 308.3351 -186.3269 -151.5318 349125.8383 -5.5825 -5.0185 LDB: ============= START OF LOAD BALANCING ============== 61374.2 LDB: ============== END OF LOAD BALANCING =============== 61374.2 LDB: =============== DONE WITH MIGRATION ================ 61374.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61374.6 LDB: Largest compute 584 load 0.043986 is 13.3% of average load 0.330038 LDB: Average compute 0.012524 is 3.8% of average load 0.330038 LDB: TIME 61374.6 LOAD: AVG 0.330038 MAX 0.354232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61374.6 LOAD: AVG 0.330038 MAX 0.354232 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61374.6 LOAD: AVG 0.330038 MAX 0.349406 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61374.6 LDB: =============== DONE WITH MIGRATION ================ 61374.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45028500 -450.299 223.349 -197.701 223.349 -698.255 -86.5165 -197.701 -86.5165 -582.767 GPRESSURE: 45028500 -579.444 230.982 -302.232 73.345 -607.166 -16.3756 -100.479 -142.876 -532.2 PRESSAVG: 45028500 38.7597 12.6414 2.38042 12.6414 -31.9344 -16.6383 2.38042 -16.6383 5.28034 GPRESSAVG: 45028500 38.1655 12.0404 -0.21543 11.7228 -32.0726 -15.8998 4.86335 -18.242 5.49216 TIMING: 45028500 CPU: 61375.9, 0.00966869/step Wall: 61375.9, 0.00966869/step, 13.3522 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45028500 1944.8072 10471.2943 6913.4754 87.7443 -81123.8098 346.5641 0.0000 0.0000 24309.1787 -37050.7458 308.9242 -61359.9245 -36873.6615 309.9056 -577.1069 -572.9365 350711.3836 4.0352 3.8617 PRESSURE: 45029000 -72.7069 -207.422 588.101 -207.422 -289.157 -91.0251 588.101 -91.0251 123.422 GPRESSURE: 45029000 18.7962 -151.353 463.62 -283.35 -195.902 -77.377 452.146 -314.077 30.7457 PRESSAVG: 45029000 -31.1819 -74.4102 -2.86781 -74.4102 36.1349 -36.1411 -2.86781 -36.1411 -4.9175 GPRESSAVG: 45029000 -30.1292 -74.8293 -4.55252 -73.5458 35.3131 -35.2437 -4.96918 -36.8385 -4.12944 TIMING: 45029000 CPU: 61380.7, 0.00961697/step Wall: 61380.7, 0.00961697/step, 13.2794 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45029000 1937.4673 10448.3637 6904.1701 97.2364 -81265.9781 606.5198 0.0000 0.0000 24241.2639 -37030.9570 308.0611 -61272.2209 -36860.6644 310.6231 -79.4806 -48.7869 351375.1408 0.0118 0.3515 PRESSURE: 45029500 -214.041 277.507 323.75 277.507 192.381 -237.495 323.75 -237.495 -49.7362 GPRESSURE: 45029500 -289.443 175.467 396.415 302.499 188.505 -189.614 273.333 -40.2261 68.0244 PRESSAVG: 45029500 -68.8544 -32.1391 -8.23848 -32.1391 -10.4135 -45.6587 -8.23848 -45.6587 -13.647 GPRESSAVG: 45029500 -70.2322 -32.5202 -8.78293 -33.2918 -9.90243 -44.2324 -8.42476 -45.9067 -15.5666 TIMING: 45029500 CPU: 61385.4, 0.00957077/step Wall: 61385.4, 0.00957077/step, 13.2143 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45029500 1856.8760 10462.7546 6856.3749 89.1003 -81439.6280 709.8271 0.0000 0.0000 24564.7052 -36899.9899 312.1715 -61464.6951 -36722.3892 310.5353 -23.7986 -10.9713 349771.1949 -30.9716 -31.9004 LDB: ============= START OF LOAD BALANCING ============== 61389.6 LDB: ============== END OF LOAD BALANCING =============== 61389.6 LDB: =============== DONE WITH MIGRATION ================ 61389.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61390 LDB: Largest compute 2619 load 0.043303 is 13.1% of average load 0.330072 LDB: Average compute 0.012468 is 3.8% of average load 0.330072 LDB: TIME 61390 LOAD: AVG 0.330072 MAX 0.354594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61390 LOAD: AVG 0.330072 MAX 0.354594 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61390 LOAD: AVG 0.330072 MAX 0.349665 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61390 LDB: =============== DONE WITH MIGRATION ================ 61390 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45030000 WRITING COORDINATES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45030000 -317.031 -68.717 -100.902 -68.717 99.9108 83.7527 -100.902 83.7527 265.921 GPRESSURE: 45030000 -285.788 -25.9638 -183.028 -149.085 70.6111 69.2382 -74.4188 85.6941 297.594 PRESSAVG: 45030000 -40.2905 7.63778 -31.23 7.63778 89.1409 -2.49418 -31.23 -2.49418 2.56652 GPRESSAVG: 45030000 -41.447 6.44639 -32.0009 7.39904 88.1977 -4.14951 -29.7778 -2.37812 2.02001 TIMING: 45030000 CPU: 61390.3, 0.00979491/step Wall: 61390.3, 0.00979491/step, 13.5224 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45030000 1927.3250 10467.6411 6933.2083 97.5254 -81771.0547 776.1041 0.0000 0.0000 24707.7669 -36861.4840 313.9895 -61569.2508 -36691.5877 310.8148 16.2670 27.4726 349205.4195 17.1390 16.2569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45030000 PRESSURE: 45030500 -618.603 -13.8784 -87.63 -13.8784 -361.959 73.9207 -87.63 73.9207 -207.865 GPRESSURE: 45030500 -560.054 -1.92582 -93.3399 165.295 -351.984 207.351 -181.865 -85.0015 -195.726 PRESSAVG: 45030500 -24.9415 11.4829 -42.0478 11.4829 19.2196 11.6049 -42.0478 11.6049 14.5177 GPRESSAVG: 45030500 -25.6127 9.40853 -41.795 12.37 17.9409 12.3889 -43.4883 12.6732 15.2772 TIMING: 45030500 CPU: 61395.2, 0.0096437/step Wall: 61395.2, 0.0096437/step, 13.3123 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45030500 1924.2999 10497.8322 6908.6472 94.4806 -81243.9723 441.1175 0.0000 0.0000 24297.9100 -37079.6850 308.7810 -61377.5949 -36905.9342 310.7500 -396.1422 -369.2550 350283.7295 2.9319 2.5351 PRESSURE: 45031000 224.77 3.5213 -199.079 3.5213 -51.8004 31.5639 -199.079 31.5639 -258.62 GPRESSURE: 45031000 303.525 -26.5179 -27.9275 53.1526 -86.9953 24.5096 -362.647 127.664 -268.793 PRESSAVG: 45031000 47.8088 20.1289 -76.2827 20.1289 -41.5862 -0.959879 -76.2827 -0.959879 10.2524 GPRESSAVG: 45031000 47.7678 18.1974 -76.6638 18.6972 -40.8981 -1.46186 -76.1493 1.27015 10.479 TIMING: 45031000 CPU: 61400, 0.00971827/step Wall: 61400, 0.00971827/step, 13.4139 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45031000 1924.4494 10533.3294 6920.9971 76.1688 -81746.6076 846.7141 0.0000 0.0000 24486.7772 -36958.1715 311.1812 -61444.9487 -36782.6650 311.3688 -28.5500 -17.4210 350430.2591 5.4917 5.7829 LDB: ============= START OF LOAD BALANCING ============== 61405.1 LDB: ============== END OF LOAD BALANCING =============== 61405.1 LDB: =============== DONE WITH MIGRATION ================ 61405.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61405.5 LDB: Largest compute 91 load 0.044665 is 13.6% of average load 0.329424 LDB: Average compute 0.012446 is 3.8% of average load 0.329424 LDB: TIME 61405.5 LOAD: AVG 0.329424 MAX 0.351707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61405.5 LOAD: AVG 0.329424 MAX 0.351707 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61405.5 LOAD: AVG 0.329424 MAX 0.346758 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61405.5 LDB: =============== DONE WITH MIGRATION ================ 61405.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45031500 -801.44 -52.8618 366.42 -52.8618 -370.969 293.22 366.42 293.22 -449.102 GPRESSURE: 45031500 -732.243 56.7571 282.125 -43.4977 -325.383 305.131 286.381 284.878 -484.773 PRESSAVG: 45031500 67.5677 -50.7955 -44.9492 -50.7955 2.18073 -1.81157 -44.9492 -1.81157 -11.7763 GPRESSAVG: 45031500 67.3107 -51.3679 -45.8392 -49.6085 0.927161 -1.23387 -45.5023 -2.22174 -12.4254 TIMING: 45031500 CPU: 61404.9, 0.00968744/step Wall: 61404.9, 0.00968744/step, 13.37 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45031500 1930.1676 10550.9744 6931.3961 97.1499 -81458.0835 628.3124 0.0000 0.0000 24334.9850 -36985.0980 309.2522 -61320.0830 -36798.6549 310.6392 -540.5038 -514.1329 352054.2290 19.3240 18.6041 PRESSURE: 45032000 451.419 -30.2966 -133.381 -30.2966 345.834 -66.9738 -133.381 -66.9738 233.598 GPRESSURE: 45032000 439.697 -94.4341 -32.563 87.1457 250.43 -31.9925 -92.0962 -38.6145 410.305 PRESSAVG: 45032000 -47.5037 -2.33551 1.79976 -2.33551 25.2338 -63.0882 1.79976 -63.0882 6.17605 GPRESSAVG: 45032000 -47.3464 -1.41018 1.29035 -2.83932 27.1082 -64.1768 2.44999 -61.7134 5.1265 TIMING: 45032000 CPU: 61409.8, 0.00977866/step Wall: 61409.8, 0.00977866/step, 13.4946 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45032000 1953.3515 10480.9634 6918.7801 99.8183 -81206.6535 668.8001 0.0000 0.0000 24277.6261 -36807.3139 308.5232 -61084.9400 -36635.6749 310.3912 343.6169 366.8104 351564.3562 -5.3646 -5.0372 PRESSURE: 45032500 80.8717 256.249 62.7873 256.249 -35.7387 40.1752 62.7873 40.1752 43.8675 GPRESSURE: 45032500 -21.8781 41.8127 45.9969 75.7191 -16.0336 131.893 33.4469 21.5694 130.378 PRESSAVG: 45032500 -17.5997 25.1517 -18.2913 25.1517 23.1333 -48.7631 -18.2913 -48.7631 15.0739 GPRESSAVG: 45032500 -17.2009 25.8163 -18.3467 22.0831 22.4822 -49.0301 -18.0682 -49.9444 13.7865 TIMING: 45032500 CPU: 61414.6, 0.00969029/step Wall: 61414.6, 0.00969029/step, 13.3713 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45032500 1887.1719 10695.0890 6882.0669 80.6755 -81618.7750 663.0773 0.0000 0.0000 24495.0492 -36915.6453 311.2863 -61410.6945 -36740.1856 312.0250 29.6669 30.8222 351021.8750 6.8691 6.3559 LDB: ============= START OF LOAD BALANCING ============== 61420.7 LDB: ============== END OF LOAD BALANCING =============== 61420.7 LDB: =============== DONE WITH MIGRATION ================ 61420.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61421.1 LDB: Largest compute 95 load 0.044611 is 13.6% of average load 0.328338 LDB: Average compute 0.012407 is 3.8% of average load 0.328338 LDB: TIME 61421.1 LOAD: AVG 0.328338 MAX 0.351746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61421.1 LOAD: AVG 0.328338 MAX 0.351746 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61421.1 LOAD: AVG 0.328338 MAX 0.346653 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61421.1 LDB: =============== DONE WITH MIGRATION ================ 61421.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45033000 518.955 65.9589 -262.279 65.9589 441.182 -45.2146 -262.279 -45.2146 139.281 GPRESSURE: 45033000 464.221 -22.7211 -108.582 -25.0285 564.81 -61.3855 -103.374 -92.2695 150.281 PRESSAVG: 45033000 -18.8414 -59.607 3.60889 -59.607 9.68086 -50.4428 3.60889 -50.4428 16.9065 GPRESSAVG: 45033000 -19.0737 -59.229 4.28947 -60.7752 7.57591 -51.331 2.15827 -48.8948 16.1374 TIMING: 45033000 CPU: 61419.5, 0.00973839/step Wall: 61419.5, 0.0097384/step, 13.4363 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45033000 1898.4314 10539.7132 6847.5494 96.0377 -81338.4831 759.7882 0.0000 0.0000 24530.0384 -36666.9249 311.7309 -61196.9632 -36492.3181 310.9620 366.4730 393.1040 350995.2986 2.5820 1.5465 PRESSURE: 45033500 296.434 -264.121 62.8755 -264.121 378.979 -632.436 62.8755 -632.436 558.024 GPRESSURE: 45033500 300.666 -374.578 98.2316 -156.207 475.032 -762.69 221.225 -385.889 474.217 PRESSAVG: 45033500 -5.86349 -41.0069 -24.7333 -41.0069 -23.2988 -40.0509 -24.7333 -40.0509 -27.9705 GPRESSAVG: 45033500 -6.67763 -40.7884 -25.5649 -38.0756 -21.9442 -42.1697 -24.8688 -39.267 -28.5219 TIMING: 45033500 CPU: 61424.3, 0.00975089/step Wall: 61424.3, 0.00975089/step, 13.4522 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45033500 1873.1340 10437.8256 6866.5855 96.2135 -81614.8071 749.9827 0.0000 0.0000 24686.3964 -36904.6694 313.7179 -61591.0658 -36726.6798 311.2699 411.1459 416.6381 349713.2012 -19.0443 -19.0479 PRESSURE: 45034000 314.279 323.937 386.375 323.937 403.84 -198.527 386.375 -198.527 78.2687 GPRESSURE: 45034000 480.613 505.543 411.565 411.009 323.186 -214.372 497.278 -272.777 39.6384 PRESSAVG: 45034000 -21.4932 -18.908 58.1939 -18.908 25.5113 -57.1925 58.1939 -57.1925 17.8637 GPRESSAVG: 45034000 -20.9783 -17.9063 58.0525 -22.1451 25.7981 -61.0072 58.1731 -56.5591 18.8332 TIMING: 45034000 CPU: 61429.2, 0.0097481/step Wall: 61429.2, 0.0097481/step, 13.447 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45034000 1914.7697 10489.0725 6818.1167 103.1857 -81618.4877 828.3210 0.0000 0.0000 24278.9942 -37186.0280 308.5406 -61465.0222 -37014.9800 311.1106 265.4626 281.1458 349543.3805 7.2939 7.8844 PRESSURE: 45034500 -13.2224 -284.314 1.1657 -284.314 -27.2375 -162.034 1.1657 -162.034 339.412 GPRESSURE: 45034500 -84.8779 -368.753 -44.1536 -376.823 35.501 -255.436 58.4627 -205.923 307.145 PRESSAVG: 45034500 -14.9103 -28.0455 -3.07289 -28.0455 26.3029 8.88078 -3.07289 8.88078 32.5725 GPRESSAVG: 45034500 -17.1207 -29.5359 -3.36624 -26.9383 24.0552 10.4242 -3.84971 6.89886 33.8548 TIMING: 45034500 CPU: 61434.1, 0.00980402/step Wall: 61434.1, 0.00980401/step, 13.5227 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45034500 1919.3195 10441.3460 6858.6092 102.8741 -81246.8005 502.0679 0.0000 0.0000 24452.3153 -36970.2686 310.7432 -61422.5839 -36785.3572 309.9455 99.6508 85.9226 350712.7246 14.6550 13.5965 LDB: ============= START OF LOAD BALANCING ============== 61436.3 LDB: ============== END OF LOAD BALANCING =============== 61436.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61436.3 LDB: ============= START OF LOAD BALANCING ============== 61436.7 LDB: Largest compute 2744 load 0.044364 is 13.5% of average load 0.329087 LDB: Average compute 0.012440 is 3.8% of average load 0.329087 LDB: TIME 61436.7 LOAD: AVG 0.329087 MAX 0.363876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61436.7 LOAD: AVG 0.329087 MAX 0.363876 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61436.7 LOAD: AVG 0.329087 MAX 0.348612 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61436.7 LDB: =============== DONE WITH MIGRATION ================ 61436.7 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 28.3943 -11.9444 -136.763 -11.9444 371.598 -30.6011 -136.763 -30.6011 -287.839 GPRESSURE: 45035000 20.5056 10.994 -143.227 66.6917 363.267 -31.2895 -102.793 72.9513 -285.326 PRESSAVG: 45035000 -54.0277 -78.9604 -17.424 -78.9604 50.4222 -13.7084 -17.424 -13.7084 7.59567 GPRESSAVG: 45035000 -55.3057 -76.9468 -17.6114 -78.3538 50.0259 -14.3348 -19.2805 -13.3027 7.48871 TIMING: 45035000 CPU: 61439, 0.00982403/step Wall: 61439, 0.00982403/step, 13.549 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45035000 1889.3138 10377.7529 6891.0299 88.2727 -81592.6744 781.2441 0.0000 0.0000 24514.1856 -37050.8754 311.5295 -61565.0610 -36882.0311 310.6540 37.3843 32.8155 350745.8899 1.3301 0.7363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45035000 PRESSURE: 45035500 -47.0123 70.5628 157.917 70.5628 -131.615 103.191 157.917 103.191 15.3719 GPRESSURE: 45035500 -16.1824 -8.79457 158.237 160.116 -276.761 -97.3846 201.538 81.0045 190.462 PRESSAVG: 45035500 -76.7276 -11.6807 25.4019 -11.6807 26.909 -12.938 25.4019 -12.938 -4.63878 GPRESSAVG: 45035500 -75.8456 -12.8173 27.1601 -10.0448 26.1409 -14.7482 28.0067 -11.7305 -5.01674 TIMING: 45035500 CPU: 61443.9, 0.00966744/step Wall: 61443.9, 0.00966744/step, 13.3317 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45035500 1852.7762 10516.1740 6835.6834 90.8586 -81328.3207 608.4190 0.0000 0.0000 24336.6539 -37087.7556 309.2734 -61424.4096 -36903.4407 311.0184 -54.4186 -34.1603 352545.8666 -18.1525 -18.2405 PRESSURE: 45036000 -20.3601 -120.343 -284.127 -120.343 -228.595 -182.269 -284.127 -182.269 407.787 GPRESSURE: 45036000 2.40399 -16.1682 -198.14 -242.625 -241.091 -280.131 -149.258 -219.163 421.956 PRESSAVG: 45036000 -26.0476 15.086 14.507 15.086 54.826 -54.6383 14.507 -54.6383 12.4936 GPRESSAVG: 45036000 -26.0967 15.7906 15.0415 14.4048 55.9322 -55.6129 15.0134 -55.1371 12.4419 TIMING: 45036000 CPU: 61448.7, 0.00966178/step Wall: 61448.7, 0.00966179/step, 13.3225 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45036000 1937.9662 10500.0690 6861.9024 93.6781 -81451.6392 566.6315 0.0000 0.0000 24448.3036 -37043.0884 310.6922 -61491.3920 -36863.3973 310.2501 52.9441 61.0899 350444.6493 13.7573 14.0924 LDB: ============= START OF LOAD BALANCING ============== 61451.9 LDB: ============== END OF LOAD BALANCING =============== 61451.9 LDB: =============== DONE WITH MIGRATION ================ 61451.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61452.3 LDB: Largest compute 2515 load 0.043489 is 13.2% of average load 0.330284 LDB: Average compute 0.012462 is 3.8% of average load 0.330284 LDB: TIME 61452.3 LOAD: AVG 0.330284 MAX 0.357836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61452.3 LOAD: AVG 0.330284 MAX 0.357836 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61452.3 LOAD: AVG 0.330284 MAX 0.349267 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61452.3 LDB: =============== DONE WITH MIGRATION ================ 61452.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45036500 -260.832 159.872 -105.936 159.872 -246.826 -48.3394 -105.936 -48.3394 -281.465 GPRESSURE: 45036500 -146.412 22.1227 -149.674 84.9066 -196.145 56.7374 16.6863 -213.672 -356.28 PRESSAVG: 45036500 35.7003 54.6417 -40.9355 54.6417 -28.691 -39.1923 -40.9355 -39.1923 8.94954 GPRESSAVG: 45036500 37.2232 55.0255 -41.362 55.0718 -29.4588 -38.2608 -40.9642 -40.4541 8.1018 TIMING: 45036500 CPU: 61453.6, 0.00978755/step Wall: 61453.6, 0.00978755/step, 13.4946 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45036500 1970.3290 10433.6239 6861.6102 81.5356 -81758.2277 822.7463 0.0000 0.0000 24339.0076 -37249.3751 309.3033 -61588.3827 -37080.9700 309.2229 -263.0409 -232.9457 349965.4560 5.3196 5.2888 PRESSURE: 45037000 -277.014 -423.11 240.389 -423.11 -452.189 -167.182 240.389 -167.182 -499.456 GPRESSURE: 45037000 -354.257 -347.671 99.2956 -217.413 -323.572 -167.247 487.524 -86.0431 -512.027 PRESSAVG: 45037000 -4.75407 -61.8422 -25.5292 -61.8422 63.186 -52.9373 -25.5292 -52.9373 -25.851 GPRESSAVG: 45037000 -5.72758 -63.847 -26.1061 -61.0039 62.2479 -51.0431 -25.2437 -51.7739 -25.1519 TIMING: 45037000 CPU: 61458.4, 0.00964746/step Wall: 61458.4, 0.00964746/step, 13.3001 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45037000 1883.1068 10436.9292 6819.8187 83.5681 -81383.3787 442.3098 0.0000 0.0000 24491.2195 -37226.4266 311.2376 -61717.6461 -37031.8732 310.0931 -409.5531 -396.6189 350056.9461 10.8603 10.4562 PRESSURE: 45037500 454.462 -74.0292 -16.2763 -74.0292 450.058 132.533 -16.2763 132.533 614.161 GPRESSURE: 45037500 475.232 -134.553 -166.083 -210.351 413.264 115.957 -91.6504 241.186 700.08 PRESSAVG: 45037500 -14.128 -63.1966 25.3163 -63.1966 6.16628 -11.0265 25.3163 -11.0265 23.864 GPRESSAVG: 45037500 -14.8241 -63.5623 27.3847 -64.7935 6.06152 -13.1977 24.3579 -9.20595 23.5149 TIMING: 45037500 CPU: 61463.3, 0.00976755/step Wall: 61463.3, 0.00976755/step, 13.4643 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45037500 1929.7420 10472.7114 6853.3530 87.6216 -81768.8424 812.6185 0.0000 0.0000 24355.6647 -37257.1313 309.5150 -61612.7959 -37084.5175 309.7249 506.2272 529.5253 348945.5426 5.3008 4.9175 LDB: ============= START OF LOAD BALANCING ============== 61467.4 LDB: ============== END OF LOAD BALANCING =============== 61467.4 LDB: =============== DONE WITH MIGRATION ================ 61467.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61467.8 LDB: Largest compute 95 load 0.042199 is 12.8% of average load 0.329213 LDB: Average compute 0.012437 is 3.8% of average load 0.329213 LDB: TIME 61467.8 LOAD: AVG 0.329213 MAX 0.358325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61467.8 LOAD: AVG 0.329213 MAX 0.358325 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61467.8 LOAD: AVG 0.329213 MAX 0.348195 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61467.8 LDB: =============== DONE WITH MIGRATION ================ 61467.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45038000 541.107 -5.41454 151.358 -5.41454 85.9579 54.3379 151.358 54.3379 98.0631 GPRESSURE: 45038000 397.892 -3.1986 129.351 -118.869 264 -60.3331 72.1863 31.4055 92.7388 PRESSAVG: 45038000 38.0408 -60.9335 34.5409 -60.9335 -24.4107 -25.4959 34.5409 -25.4959 8.96228 GPRESSAVG: 45038000 36.9876 -58.9154 36.0113 -61.3098 -23.3231 -26.2487 35.8153 -24.9653 10.7367 TIMING: 45038000 CPU: 61468.2, 0.00971514/step Wall: 61468.2, 0.00971514/step, 13.3907 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45038000 1951.7698 10463.6940 6919.9736 92.7698 -81555.8265 756.2475 0.0000 0.0000 24434.7916 -36936.5802 310.5205 -61371.3718 -36757.4134 310.4802 241.7092 251.5436 349272.0873 7.5308 8.1337 PRESSURE: 45038500 142.267 215.432 23.0556 215.432 -55.8823 -348.831 23.0556 -348.831 111.467 GPRESSURE: 45038500 30.5344 166.843 56.7282 149.335 10.4221 -285.185 58.4464 -252.913 167.037 PRESSAVG: 45038500 27.3022 -52.2 1.87034 -52.2 33.8706 -8.68512 1.87034 -8.68512 6.25497 GPRESSAVG: 45038500 24.6268 -51.6516 1.49598 -53.1628 35.4755 -8.19623 -0.506943 -6.25001 8.34055 TIMING: 45038500 CPU: 61473, 0.00964998/step Wall: 61473, 0.00964998/step, 13.2995 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45038500 1899.5041 10466.2566 6847.7686 90.5736 -81778.9744 748.1349 0.0000 0.0000 24241.2707 -37485.4660 308.0612 -61726.7367 -37301.4467 309.7598 65.9505 69.3311 349558.1732 22.4759 22.8143 PRESSURE: 45039000 275.787 18.3445 86.1901 18.3445 499.048 -367.159 86.1901 -367.159 26.7649 GPRESSURE: 45039000 208.122 108.437 -42.0685 -107.282 607.015 -431.459 132.998 -539.513 67.9317 PRESSAVG: 45039000 45.2861 -23.8904 46.8091 -23.8904 -33.6068 -51.5861 46.8091 -51.5861 21.2397 GPRESSAVG: 45039000 44.6786 -20.1756 46.6372 -22.7962 -32.719 -50.0133 47.2995 -53.5298 20.1883 TIMING: 45039000 CPU: 61477.8, 0.00966038/step Wall: 61477.8, 0.00966038/step, 13.3125 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45039000 1914.0554 10422.1397 6920.0045 95.1697 -81904.0265 743.3856 0.0000 0.0000 24474.3335 -37334.9381 311.0230 -61809.2716 -37161.8913 308.7802 267.2001 294.3564 348544.2404 10.9730 10.7160 LDB: ============= START OF LOAD BALANCING ============== 61482.9 LDB: ============== END OF LOAD BALANCING =============== 61482.9 LDB: =============== DONE WITH MIGRATION ================ 61482.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61483.3 LDB: Largest compute 2528 load 0.043084 is 13.1% of average load 0.328361 LDB: Average compute 0.012417 is 3.8% of average load 0.328361 LDB: TIME 61483.3 LOAD: AVG 0.328361 MAX 0.356415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61483.3 LOAD: AVG 0.328361 MAX 0.356415 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61483.3 LOAD: AVG 0.328361 MAX 0.346773 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61483.3 LDB: =============== DONE WITH MIGRATION ================ 61483.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45039500 42.4394 364.484 241.636 364.484 -144.36 -349.265 241.636 -349.265 203.72 GPRESSURE: 45039500 -29.338 284.489 341.621 373.746 -84.9539 -343.789 492.256 -171.253 253.242 PRESSAVG: 45039500 74.7232 -63.7332 101.821 -63.7332 -18.5573 -42.9056 101.821 -42.9056 -10.2068 GPRESSAVG: 45039500 75.0563 -65.3238 103.753 -62.5625 -19.7584 -43.8394 102.199 -43.3624 -10.8394 TIMING: 45039500 CPU: 61482.7, 0.00970455/step Wall: 61482.7, 0.00970455/step, 13.3721 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45039500 1928.6093 10439.3213 6890.5979 81.5983 -81374.6630 516.5554 0.0000 0.0000 24412.4463 -37105.5344 310.2365 -61517.9807 -36937.1145 309.5013 33.9331 46.3165 350039.7974 15.3197 14.8195 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 -222.458 -227.211 297.344 -227.211 -496.282 -125.155 297.344 -125.155 88.6564 GPRESSURE: 45040000 -63.8726 -314.571 362.068 -212.036 -503.134 -129.109 169.678 -127.774 11.3713 PRESSAVG: 45040000 -21.4617 -41.2595 28.1055 -41.2595 39.9654 -56.4326 28.1055 -56.4326 -24.592 GPRESSAVG: 45040000 -20.363 -41.896 27.0343 -40.846 39.8637 -59.363 28.9842 -56.9449 -25.3983 TIMING: 45040000 CPU: 61487.6, 0.00977805/step Wall: 61487.6, 0.00977805/step, 13.472 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45040000 1901.1499 10513.7499 6856.5650 87.2390 -81467.7400 619.5196 0.0000 0.0000 24295.5416 -37193.9751 308.7509 -61489.5167 -37014.7769 310.5525 -210.0277 -185.2119 351117.4364 -2.0295 -1.9658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45040000 PRESSURE: 45040500 -26.4077 -84.1926 183.988 -84.1926 180.86 -242.104 183.988 -242.104 -162.48 GPRESSURE: 45040500 -22.2072 46.014 157.329 -364.813 207.796 -247.567 112.417 -156.71 -119.519 PRESSAVG: 45040500 38.8448 -41.6682 16.169 -41.6682 7.88045 -2.30575 16.169 -2.30575 11.5545 GPRESSAVG: 45040500 38.9141 -41.5734 16.807 -43.0153 7.7008 -1.42471 17.5233 -0.384836 11.7625 TIMING: 45040500 CPU: 61492.4, 0.00975352/step Wall: 61492.4, 0.00975352/step, 13.4368 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45040500 1874.4488 10537.7328 6844.1862 80.6589 -81297.1944 583.7181 0.0000 0.0000 24204.6524 -37171.7972 307.5959 -61376.4495 -36998.0567 309.9925 -2.6760 22.0233 350571.9883 19.4266 19.4591 LDB: ============= START OF LOAD BALANCING ============== 61498.5 LDB: ============== END OF LOAD BALANCING =============== 61498.5 LDB: =============== DONE WITH MIGRATION ================ 61498.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61498.9 LDB: Largest compute 95 load 0.045803 is 13.9% of average load 0.328349 LDB: Average compute 0.012465 is 3.8% of average load 0.328349 LDB: TIME 61498.9 LOAD: AVG 0.328349 MAX 0.352463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61498.9 LOAD: AVG 0.328349 MAX 0.352463 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61498.9 LOAD: AVG 0.328349 MAX 0.347412 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61498.9 LDB: =============== DONE WITH MIGRATION ================ 61498.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45041000 68.9821 -127.375 -79.3485 -127.375 -506.191 214.515 -79.3485 214.515 -295.671 GPRESSURE: 45041000 109.253 -167.648 -119.318 -227.641 -506.807 353.931 -68.997 263.344 -218.232 PRESSAVG: 45041000 51.4504 -33.2536 1.14374 -33.2536 -45.3468 -83.1096 1.14374 -83.1096 3.61576 GPRESSAVG: 45041000 50.7873 -32.787 0.711599 -31.8201 -45.4982 -82.279 3.04727 -84.2132 3.68647 TIMING: 45041000 CPU: 61497.3, 0.00978589/step Wall: 61497.3, 0.00978589/step, 13.4801 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45041000 1905.4187 10253.3013 6863.1447 98.3429 -81217.6151 365.5614 0.0000 0.0000 24338.7376 -37393.1084 309.2998 -61731.8460 -37210.4379 310.0829 -244.2933 -205.2620 351965.7513 3.2398 2.9918 PRESSURE: 45041500 -310.844 304.441 312.53 304.441 -261.489 -23.4938 312.53 -23.4938 -180.162 GPRESSURE: 45041500 -344.367 236.199 245.263 166.115 -358.957 -152.233 313.828 -26.6802 -25.0366 PRESSAVG: 45041500 40.1228 -35.6037 1.05347 -35.6037 -17.6208 -61.6742 1.05347 -61.6742 19.1956 GPRESSAVG: 45041500 38.6212 -38.366 0.34958 -35.5809 -18.1412 -61.394 0.776233 -59.7898 20.0495 TIMING: 45041500 CPU: 61502.1, 0.00963665/step Wall: 61502.1, 0.00963665/step, 13.2731 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45041500 1875.7796 10354.9185 6883.8784 93.4629 -81818.8787 779.3960 0.0000 0.0000 24568.6580 -37262.7853 312.2217 -61831.4433 -37083.5754 308.6543 -250.8316 -242.7869 350333.9016 13.8992 13.5098 PRESSURE: 45042000 -321.889 339.466 330.615 339.466 292.072 219.008 330.615 219.008 -14.5548 GPRESSURE: 45042000 -155.137 358.486 201.283 101.812 202.816 191.908 442.338 248.237 -41.6524 PRESSAVG: 45042000 5.89428 -3.13353 14.6216 -3.13353 -16.9108 0.505259 14.6216 0.505259 3.99425 GPRESSAVG: 45042000 6.90002 -1.24408 16.7002 -3.6281 -18.308 -0.13447 16.3664 0.952643 4.76084 TIMING: 45042000 CPU: 61507, 0.00966688/step Wall: 61507, 0.00966688/step, 13.3134 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45042000 1873.5078 10436.4517 6930.2953 85.2931 -81618.6449 685.8703 0.0000 0.0000 24373.3073 -37233.9194 309.7392 -61607.2268 -37051.5415 309.6329 -14.7905 2.0088 350409.4421 -2.3408 -2.2157 PRESSURE: 45042500 93.6018 -139.667 -279.254 -139.667 239.116 -92.7991 -279.254 -92.7991 286.082 GPRESSURE: 45042500 38.8912 -285.808 -129.673 -234.983 343.276 128.439 -297.008 -156.486 320.489 PRESSAVG: 45042500 27.3477 -21.8103 8.50771 -21.8103 -25.2215 -9.395 8.50771 -9.395 8.66263 GPRESSAVG: 45042500 26.268 -22.5778 9.53308 -21.9335 -22.5826 -8.59469 8.4078 -9.51318 9.29233 TIMING: 45042500 CPU: 61511.8, 0.00965754/step Wall: 61511.8, 0.00965753/step, 13.2992 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45042500 1941.0575 10480.2344 6910.9155 99.1283 -81724.7448 938.3906 0.0000 0.0000 24122.6651 -37232.3534 306.5540 -61355.0185 -37061.0776 309.3415 206.2663 234.2190 350003.3737 3.5963 4.3259 LDB: ============= START OF LOAD BALANCING ============== 61514 LDB: ============== END OF LOAD BALANCING =============== 61514 LDB: =============== DONE WITH MIGRATION ================ 61514 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61514.4 LDB: Largest compute 98 load 0.043827 is 13.3% of average load 0.329118 LDB: Average compute 0.012467 is 3.8% of average load 0.329118 LDB: TIME 61514.4 LOAD: AVG 0.329118 MAX 0.353369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61514.4 LOAD: AVG 0.329118 MAX 0.353369 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61514.4 LOAD: AVG 0.329118 MAX 0.347971 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61514.4 LDB: =============== DONE WITH MIGRATION ================ 61514.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45043000 -458.077 88.2889 -214.282 88.2889 -841.44 -7.52255 -214.282 -7.52255 -282.036 GPRESSURE: 45043000 -618.839 208.641 -335.984 141.19 -665.406 17.1489 -286.2 -75.4363 -173.886 PRESSAVG: 45043000 56.5582 -42.988 -7.63003 -42.988 -25.8181 -6.9863 -7.63003 -6.9863 -10.3346 GPRESSAVG: 45043000 57.0308 -43.0543 -8.37975 -42.3909 -24.8459 -9.60862 -7.8213 -6.90181 -10.0444 TIMING: 45043000 CPU: 61516.6, 0.0096709/step Wall: 61516.6, 0.00967091/step, 13.3163 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45043000 1931.1190 10398.5973 6884.6542 96.9086 -81271.5574 413.1701 0.0000 0.0000 24627.6945 -36919.4137 312.9719 -61547.1082 -36733.1145 310.6267 -527.1843 -486.0438 350467.6160 6.8018 7.3802 PRESSURE: 45043500 127.369 -399.479 225.325 -399.479 254.08 -26.9603 225.325 -26.9603 -246.035 GPRESSURE: 45043500 -39.4648 -332.289 118.609 -276.721 393.577 -102.469 366.961 -182.343 -217.519 PRESSAVG: 45043500 7.35893 -61.5801 28.2626 -61.5801 -12.9453 10.4419 28.2626 10.4419 7.74448 GPRESSAVG: 45043500 5.26328 -61.5019 28.3037 -60.8535 -12.8623 10.3017 29.4802 10.0782 7.35705 TIMING: 45043500 CPU: 61521.5, 0.00968255/step Wall: 61521.5, 0.00968255/step, 13.331 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45043500 1910.5401 10455.8804 6915.0261 82.2718 -81720.8796 875.9098 0.0000 0.0000 24413.2940 -37067.9573 310.2473 -61481.2513 -36891.7497 309.9381 45.1378 45.5313 351103.0055 0.7194 -0.0807 PRESSURE: 45044000 22.6673 49.4267 -101.561 49.4267 282.764 26.5853 -101.561 26.5853 488.336 GPRESSURE: 45044000 112.727 139.648 -50.6723 41.3029 244.354 132.041 -101.657 -19.3422 529.733 PRESSAVG: 45044000 26.5597 -41.7934 -9.29205 -41.7934 9.31536 -33.8622 -9.29205 -33.8622 -13.0112 GPRESSAVG: 45044000 25.837 -39.353 -9.95095 -41.1198 11.018 -34.14 -9.00501 -33.148 -14.5191 TIMING: 45044000 CPU: 61526.3, 0.00955795/step Wall: 61526.3, 0.00955795/step, 13.1581 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45044000 1917.0573 10502.0770 6888.1773 90.8540 -81795.2496 814.6647 0.0000 0.0000 24513.3078 -37069.1115 311.5183 -61582.4193 -36904.7421 310.0624 264.5891 295.6045 350768.1867 7.6213 7.4453 LDB: ============= START OF LOAD BALANCING ============== 61529.4 LDB: ============== END OF LOAD BALANCING =============== 61529.4 LDB: =============== DONE WITH MIGRATION ================ 61529.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61529.8 LDB: Largest compute 2515 load 0.044086 is 13.3% of average load 0.331077 LDB: Average compute 0.012460 is 3.8% of average load 0.331077 LDB: TIME 61529.8 LOAD: AVG 0.331077 MAX 0.353494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61529.8 LOAD: AVG 0.331077 MAX 0.353494 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61529.8 LOAD: AVG 0.331077 MAX 0.350624 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61529.8 LDB: =============== DONE WITH MIGRATION ================ 61529.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45044500 300.703 -202.017 -130.282 -202.017 -251.366 84.7069 -130.282 84.7069 169.5 GPRESSURE: 45044500 197.812 -236.132 -86.6998 -207.777 -45.5986 -67.4142 86.5821 32.2338 81.2977 PRESSAVG: 45044500 61.5515 37.5348 26.5363 37.5348 -45.1936 -47.9776 26.5363 -47.9776 -9.12089 GPRESSAVG: 45044500 60.2441 38.093 27.0161 36.4958 -45.1604 -49.2557 28.3068 -48.6955 -9.46458 TIMING: 45044500 CPU: 61531.1, 0.00964333/step Wall: 61531.1, 0.00964333/step, 13.2743 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45044500 1882.1939 10648.4023 6834.1354 86.1117 -81555.7336 745.4366 0.0000 0.0000 24455.1936 -36904.2602 310.7798 -61359.4538 -36722.4991 310.4979 72.9453 77.8370 351385.4306 2.4123 1.8731 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 -112.74 353.443 102.31 353.443 -90.2305 199.543 102.31 199.543 -69.9091 GPRESSURE: 45045000 -53.714 320.633 10.2957 171.533 -117.023 278.75 50.15 -25.274 -46.3913 PRESSAVG: 45045000 -28.0124 13.7684 -17.7767 13.7684 -8.69141 12.4862 -17.7767 12.4862 17.4959 GPRESSAVG: 45045000 -26.9527 13.8845 -18.6134 13.9625 -9.85384 14.1199 -18.1835 10.9119 17.7864 TIMING: 45045000 CPU: 61535.9, 0.00973509/step Wall: 61535.9, 0.00973509/step, 13.3993 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45045000 1900.7198 10458.2548 6832.1738 81.2301 -81379.7349 714.1364 0.0000 0.0000 24496.6320 -36896.5880 311.3064 -61393.2200 -36711.4469 310.8318 -90.9599 -72.3761 352131.7250 -6.4026 -6.3400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45045000 PRESSURE: 45045500 56.3537 8.8395 263.327 8.8395 210.108 545.79 263.327 545.79 297.511 GPRESSURE: 45045500 65.1355 293.858 264.381 50.6548 223.782 516.588 176.333 354.713 352.621 PRESSAVG: 45045500 16.3188 19.0185 -44.496 19.0185 -43.0677 15.929 -44.496 15.929 25.8052 GPRESSAVG: 45045500 17.9036 18.2072 -44.5902 19.5487 -43.5586 14.0637 -43.8177 16.8998 24.4938 TIMING: 45045500 CPU: 61540.8, 0.00967991/step Wall: 61540.8, 0.00967991/step, 13.322 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45045500 1924.8576 10422.4227 6846.7852 84.0600 -81441.2354 775.8762 0.0000 0.0000 24583.1313 -36804.1026 312.4056 -61387.2339 -36617.7055 311.3896 187.9909 213.8462 349712.4983 -0.3146 -0.3871 LDB: ============= START OF LOAD BALANCING ============== 61544.9 LDB: ============== END OF LOAD BALANCING =============== 61544.9 LDB: =============== DONE WITH MIGRATION ================ 61544.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61545.3 LDB: Largest compute 91 load 0.042022 is 12.8% of average load 0.329418 LDB: Average compute 0.012474 is 3.8% of average load 0.329418 LDB: TIME 61545.3 LOAD: AVG 0.329418 MAX 0.359722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61545.3 LOAD: AVG 0.329418 MAX 0.359722 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61545.3 LOAD: AVG 0.329418 MAX 0.349021 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61545.3 LDB: =============== DONE WITH MIGRATION ================ 61545.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45046000 -545.813 204.642 -44.4598 204.642 -685.139 -44.0668 -44.4598 -44.0668 -365.08 GPRESSURE: 45046000 -506.883 398.44 -212.453 -76.8302 -648.758 -108.611 -35.1686 15.6669 -385.043 PRESSAVG: 45046000 -3.11905 21.0916 -27.3851 21.0916 59.676 -24.4014 -27.3851 -24.4014 14.4143 GPRESSAVG: 45046000 -3.774 19.5149 -26.7021 21.2986 58.3956 -23.7596 -29.3872 -23.8876 15.4691 TIMING: 45046000 CPU: 61545.6, 0.0096837/step Wall: 61545.6, 0.0096837/step, 13.3259 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45046000 1931.8102 10410.5663 6886.5845 94.0367 -81305.2925 505.1557 0.0000 0.0000 24507.0609 -36970.0783 311.4389 -61477.1393 -36798.1095 311.1412 -532.0104 -513.5613 350731.7043 23.6571 23.3636 PRESSURE: 45046500 158.265 -108.74 -163.541 -108.74 264.134 -7.53811 -163.541 -7.53811 80.2643 GPRESSURE: 45046500 277.779 -54.758 -65.8526 -173.088 249.522 -67.845 -30.2228 -220.467 11.8025 PRESSAVG: 45046500 -40.4962 49.5563 0.690198 49.5563 -32.6651 14.8707 0.690198 14.8707 -16.1493 GPRESSAVG: 45046500 -42.1507 49.3868 0.985025 49.6318 -33.0299 15.2736 2.29749 14.9465 -16.3146 TIMING: 45046500 CPU: 61550.5, 0.00965138/step Wall: 61550.5, 0.00965138/step, 13.28 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45046500 1912.6343 10496.1887 6880.5806 84.4950 -81566.2177 738.1537 0.0000 0.0000 24243.1675 -37210.9979 308.0853 -61454.1654 -37033.3148 309.5577 167.5547 179.7012 351559.6977 -29.7702 -30.4984 PRESSURE: 45047000 -33.7686 226.01 217.765 226.01 192.199 -72.7249 217.765 -72.7249 69.6737 GPRESSURE: 45047000 -5.53476 115.718 314.96 280.162 211.421 -63.7889 247.058 -168.734 94.6433 PRESSAVG: 45047000 11.215 30.6868 44.3486 30.6868 34.7179 53.009 44.3486 53.009 -8.7153 GPRESSAVG: 45047000 10.5879 29.9202 45.7619 31.3537 35.5568 53.5636 43.3468 52.2759 -9.70117 TIMING: 45047000 CPU: 61555.3, 0.00960975/step Wall: 61555.3, 0.00960975/step, 13.2214 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45047000 1873.9193 10472.9626 6826.1758 74.4795 -81704.1355 707.3558 0.0000 0.0000 24313.9862 -37435.2563 308.9853 -61749.2425 -37261.2475 309.4216 76.0346 100.1767 349001.8732 12.4059 12.1478 LDB: ============= START OF LOAD BALANCING ============== 61560.4 LDB: ============== END OF LOAD BALANCING =============== 61560.4 LDB: =============== DONE WITH MIGRATION ================ 61560.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61560.7 LDB: Largest compute 95 load 0.041729 is 12.7% of average load 0.329750 LDB: Average compute 0.012497 is 3.8% of average load 0.329750 LDB: TIME 61560.8 LOAD: AVG 0.32975 MAX 0.353194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61560.8 LOAD: AVG 0.32975 MAX 0.353194 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61560.8 LOAD: AVG 0.32975 MAX 0.349357 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61560.8 LDB: =============== DONE WITH MIGRATION ================ 61560.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45047500 -400.733 -93.6103 424.711 -93.6103 40.2675 -234.4 424.711 -234.4 410.923 GPRESSURE: 45047500 -458.856 -60.2975 293.9 -65.1052 237.914 -374.795 369.976 -290.554 382.153 PRESSAVG: 45047500 0.275825 -11.0437 -1.01037 -11.0437 -0.841386 -12.3467 -1.01037 -12.3467 -9.19621 GPRESSAVG: 45047500 0.410362 -9.58095 -0.926017 -11.4219 0.298753 -11.6388 -0.920858 -12.8747 -9.2436 TIMING: 45047500 CPU: 61560.1, 0.00969422/step Wall: 61560.1, 0.00969422/step, 13.3363 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45047500 1879.1671 10287.2294 6850.2398 105.1018 -81352.3342 575.5878 0.0000 0.0000 24421.4289 -37233.5794 310.3507 -61655.0083 -37054.4503 309.4104 16.8191 53.7369 349442.6126 -3.2539 -2.8448 PRESSURE: 45048000 -180.888 102.833 28.9382 102.833 -323.657 -155.828 28.9382 -155.828 -229.254 GPRESSURE: 45048000 -85.914 -59.4853 -90.7574 239.913 -272.835 -224.936 -124.489 -98.7392 -258.15 PRESSAVG: 45048000 40.3734 5.56011 48.7518 5.56011 20.2832 13.9007 48.7518 13.9007 14.6812 GPRESSAVG: 45048000 41.4877 5.72691 46.6686 4.66515 20.6655 12.8456 49.7903 15.632 12.042 TIMING: 45048000 CPU: 61564.9, 0.00961648/step Wall: 61564.9, 0.00961648/step, 13.228 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45048000 1924.9701 10496.7390 6832.5853 93.5505 -81192.4162 486.5658 0.0000 0.0000 24356.2337 -37001.7718 309.5222 -61358.0055 -36830.1601 309.8020 -244.5997 -205.6329 349932.1973 25.1126 24.7317 PRESSURE: 45048500 95.0259 23.8651 -125.32 23.8651 -17.3673 236.31 -125.32 236.31 -442.544 GPRESSURE: 45048500 31.5985 32.648 -13.9813 -62.8609 -1.97848 315.61 -113.184 177.596 -359.502 PRESSAVG: 45048500 -21.7693 37.1048 -21.8521 37.1048 1.02629 -11.5102 -21.8521 -11.5102 1.3526 GPRESSAVG: 45048500 -23.3428 37.1142 -20.0592 37.1895 1.49754 -13.1351 -20.8489 -12.0278 -1.72144 TIMING: 45048500 CPU: 61569.7, 0.0096113/step Wall: 61569.7, 0.0096113/step, 13.2195 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45048500 1881.1151 10371.6601 6906.8770 90.1255 -81484.3999 684.4256 0.0000 0.0000 24419.2743 -37130.9224 310.3233 -61550.1967 -36956.9271 311.5286 -121.6284 -109.9607 351229.8846 -6.4635 -7.8556 LDB: ============= START OF LOAD BALANCING ============== 61575.8 LDB: ============== END OF LOAD BALANCING =============== 61575.8 LDB: =============== DONE WITH MIGRATION ================ 61575.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61576.1 LDB: Largest compute 91 load 0.043272 is 13.1% of average load 0.329200 LDB: Average compute 0.012464 is 3.8% of average load 0.329200 LDB: TIME 61576.1 LOAD: AVG 0.3292 MAX 0.355534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61576.1 LOAD: AVG 0.3292 MAX 0.355534 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61576.1 LOAD: AVG 0.3292 MAX 0.348095 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61576.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61576.2 PRESSURE: 45049000 195.482 -188.879 -349.2 -188.879 638.371 -55.5048 -349.2 -55.5048 -263.175 GPRESSURE: 45049000 261.067 -305.612 -472.015 26.8598 468.407 -136.344 -404.913 155.984 -48.3126 PRESSAVG: 45049000 -41.8748 -10.1438 -54.2659 -10.1438 42.1873 -5.64484 -54.2659 -5.64484 -18.8487 GPRESSAVG: 45049000 -40.9984 -9.44959 -53.3211 -9.68546 41.4504 -5.29142 -54.0914 -5.54679 -17.3574 TIMING: 45049000 CPU: 61574.5, 0.00964509/step Wall: 61574.5, 0.00964509/step, 13.2647 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45049000 1887.4042 10370.2528 6870.5623 96.6360 -81318.1941 562.7860 0.0000 0.0000 24109.1159 -37421.4369 306.3818 -61530.5528 -37252.9042 309.3753 190.2260 227.0539 349623.9243 -6.1787 -5.6352 PRESSURE: 45049500 -127.45 53.5865 -85.5416 53.5865 198.656 -357.924 -85.5416 -357.924 -461.14 GPRESSURE: 45049500 -155.469 -30.9286 -258.936 -17.406 149.214 -371.144 -206.167 -4.32876 -329.191 PRESSAVG: 45049500 -42.3893 6.29871 9.704 6.29871 10.6546 -25.178 9.704 -25.178 -26.5164 GPRESSAVG: 45049500 -41.5174 5.31587 12.072 5.39716 11.2335 -25.5203 9.82836 -23.6797 -24.4157 TIMING: 45049500 CPU: 61579.4, 0.00965812/step Wall: 61579.4, 0.00965812/step, 13.2813 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45049500 1893.5676 10486.8833 6881.0549 94.6065 -81530.1359 578.9852 0.0000 0.0000 24312.8484 -37282.1900 308.9708 -61595.0384 -37110.6653 309.2018 -129.9778 -111.8152 349873.6803 -19.4170 -18.2332 WRITING COORDINATES TO DCD FILE AT STEP 45050000 WRITING COORDINATES TO RESTART FILE AT STEP 45050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45050000 634.214 13.4119 209.458 13.4119 -164.494 -143.608 209.458 -143.608 172.744 GPRESSURE: 45050000 454.411 194.068 112.604 -45.7325 -62.29 -368.789 83.7093 -191.135 270.293 PRESSAVG: 45050000 -16.0571 -28.5215 9.09379 -28.5215 40.4928 -8.7965 9.09379 -8.7965 11.2331 GPRESSAVG: 45050000 -16.8978 -29.5107 9.13405 -28.4345 41.1939 -10.1004 9.559 -6.59245 11.2864 TIMING: 45050000 CPU: 61584.2, 0.0096505/step Wall: 61584.2, 0.0096505/step, 13.2694 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45050000 1925.8476 10432.5036 6911.8020 88.5002 -81412.3808 569.8562 0.0000 0.0000 24325.4524 -37158.4188 309.1310 -61483.8712 -36982.8420 309.8513 214.1549 220.8045 348295.4454 11.8896 11.8608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45050000 WRITING VELOCITIES TO RESTART FILE AT STEP 45050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45050500 -392.035 69.3856 74.4897 69.3856 -382.813 -85.5619 74.4897 -85.5619 -182.903 GPRESSURE: 45050500 -210.644 -86.3417 162.395 137.406 -602.124 -23.5512 57.4341 -68.5286 -50.2558 PRESSAVG: 45050500 41.407 -4.01815 73.0923 -4.01815 -31.3458 -23.0913 73.0923 -23.0913 -3.6689 GPRESSAVG: 45050500 41.1542 -4.43447 74.9683 -4.93031 -32.3631 -22.0531 74.224 -23.8815 -2.37689 TIMING: 45050500 CPU: 61589.1, 0.00976072/step Wall: 61589.1, 0.00976072/step, 13.4196 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45050500 1863.7942 10425.0944 6832.2580 88.2212 -81502.2536 757.6657 0.0000 0.0000 24489.4466 -37045.7736 311.2151 -61535.2202 -36868.9677 309.8063 -319.2503 -287.6745 351226.6926 2.1308 2.1381 LDB: ============= START OF LOAD BALANCING ============== 61591.3 LDB: ============== END OF LOAD BALANCING =============== 61591.3 LDB: =============== DONE WITH MIGRATION ================ 61591.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61591.7 LDB: Largest compute 95 load 0.046050 is 14.0% of average load 0.329826 LDB: Average compute 0.012421 is 3.8% of average load 0.329826 LDB: TIME 61591.7 LOAD: AVG 0.329826 MAX 0.353958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61591.7 LOAD: AVG 0.329826 MAX 0.353958 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61591.7 LOAD: AVG 0.329826 MAX 0.34939 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61591.7 LDB: =============== DONE WITH MIGRATION ================ 61591.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45051000 123.916 -116.944 214.597 -116.944 -503.846 365.722 214.597 365.722 -184.35 GPRESSURE: 45051000 129.587 -137.586 153.153 -235.832 -479.849 371.023 218.614 317.201 -163.155 PRESSAVG: 45051000 67.8563 -46.1083 54.8107 -46.1083 -48.3704 -5.34865 54.8107 -5.34865 -9.55259 GPRESSAVG: 45051000 67.2183 -46.5994 50.3357 -44.4241 -46.3106 -4.67515 55.4769 -5.43309 -11.2074 TIMING: 45051000 CPU: 61593.9, 0.00972775/step Wall: 61593.9, 0.00972775/step, 13.373 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45051000 1887.1595 10495.7753 6860.0065 91.0557 -81389.1539 602.7516 0.0000 0.0000 24251.1957 -37201.2096 308.1874 -61452.4053 -37022.5229 309.0524 -188.0933 -171.1393 349994.0468 3.3111 3.2334 PRESSURE: 45051500 531.947 -214.386 388.152 -214.386 -110.399 143.093 388.152 143.093 61.623 GPRESSURE: 45051500 219.405 -101.058 389.65 -52.9764 70.9448 176.789 108.714 279.479 228.72 PRESSAVG: 45051500 -2.68875 5.77216 9.03665 5.77216 -15.3495 -25.2965 9.03665 -25.2965 -5.60034 GPRESSAVG: 45051500 -3.16113 5.32367 10.0286 6.87238 -15.6375 -25.8471 7.01155 -26.5425 -5.51503 TIMING: 45051500 CPU: 61598.8, 0.00978647/step Wall: 61598.8, 0.00978647/step, 13.4523 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45051500 1902.4605 10423.8612 6870.6079 80.4809 -81394.4305 589.0310 0.0000 0.0000 24448.6814 -37079.3077 310.6970 -61527.9891 -36896.3683 309.8528 161.0571 173.0232 349618.5570 -7.8795 -8.1046 PRESSURE: 45052000 -74.371 30.0832 163.622 30.0832 -220.898 90.5636 163.622 90.5636 339.378 GPRESSURE: 45052000 -76.0136 159.708 240.836 -145.524 -121.222 169.565 231.43 15.6021 289.791 PRESSAVG: 45052000 1.35149 -24.2215 40.7886 -24.2215 -29.8745 -10.9968 40.7886 -10.9968 4.19111 GPRESSAVG: 45052000 1.20822 -22.3589 39.9364 -25.4148 -28.8149 -8.84237 39.0176 -9.91556 3.31766 TIMING: 45052000 CPU: 61603.7, 0.00977318/step Wall: 61603.7, 0.00977318/step, 13.4327 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45052000 1902.9771 10429.2551 6856.4592 83.0339 -81499.8036 612.8989 0.0000 0.0000 24326.4339 -37288.7455 309.1435 -61615.1794 -37111.6837 310.1828 14.7028 30.8518 350560.3021 -8.1106 -8.0963 LDB: ============= START OF LOAD BALANCING ============== 61606.9 LDB: ============== END OF LOAD BALANCING =============== 61606.9 LDB: =============== DONE WITH MIGRATION ================ 61606.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61607.3 LDB: Largest compute 2515 load 0.043063 is 13.0% of average load 0.330338 LDB: Average compute 0.012455 is 3.8% of average load 0.330338 LDB: TIME 61607.3 LOAD: AVG 0.330338 MAX 0.36249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61607.3 LOAD: AVG 0.330338 MAX 0.36249 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61607.3 LOAD: AVG 0.330338 MAX 0.349689 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61607.3 LDB: =============== DONE WITH MIGRATION ================ 61607.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45052500 -14.8717 207.45 102.612 207.45 3.93522 264.388 102.612 264.388 806.513 GPRESSURE: 45052500 99.0788 85.3332 116.528 43.6308 11.7166 138.833 236.962 310.582 784.876 PRESSAVG: 45052500 -10.1295 4.16841 -17.767 4.16841 55.7573 21.8548 -17.767 21.8548 2.60253 GPRESSAVG: 45052500 -9.76214 4.37623 -16.4756 5.67506 55.5476 22.0296 -16.9515 23.5363 2.47301 TIMING: 45052500 CPU: 61608.6, 0.00981568/step Wall: 61608.6, 0.00981568/step, 13.4897 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45052500 1932.1746 10338.5324 6902.2710 92.2679 -81528.7910 775.2011 0.0000 0.0000 24353.5363 -37134.8076 309.4879 -61488.3439 -36959.2431 309.8085 265.1920 298.5572 349034.0870 16.0768 16.0862 PRESSURE: 45053000 -68.4945 -229.403 289.333 -229.403 340.696 -157.825 289.333 -157.825 -169.666 GPRESSURE: 45053000 -39.4752 -185.1 305.439 9.08003 317.02 -252.877 275.633 -75.3467 -117.243 PRESSAVG: 45053000 -43.9719 -41.565 -20.8771 -41.565 -4.5527 52.0713 -20.8771 52.0713 -7.164 GPRESSAVG: 45053000 -45.875 -40.8816 -22.3735 -40.3152 -4.46739 53.9318 -22.667 50.8338 -7.36147 TIMING: 45053000 CPU: 61613.5, 0.00974133/step Wall: 61613.5, 0.00974133/step, 13.3862 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45053000 1893.4106 10397.5627 6960.8365 96.2056 -81555.1015 876.8009 0.0000 0.0000 24325.9696 -37004.3155 309.1376 -61330.2851 -36828.2467 309.8839 34.1783 53.4337 350477.9368 -18.5629 -19.2346 PRESSURE: 45053500 -60.1961 91.3946 -59.8712 91.3946 166.065 -220.809 -59.8712 -220.809 15.8766 GPRESSURE: 45053500 -35.7226 176.442 7.4946 69.0437 179.924 -82.7196 -78.8574 -144.842 11.5927 PRESSAVG: 45053500 14.3828 33.141 31.0695 33.141 37.5724 14.2878 31.0695 14.2878 -16.9653 GPRESSAVG: 45053500 13.9456 32.5143 29.3215 32.827 37.2928 13.6343 31.407 13.8715 -16.0947 TIMING: 45053500 CPU: 61618.4, 0.00972341/step Wall: 61618.4, 0.00972341/step, 13.3602 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45053500 1933.6978 10479.2019 6874.7811 93.8498 -81166.0800 651.6178 0.0000 0.0000 24234.2958 -36898.6358 307.9726 -61132.9317 -36730.0009 309.6246 40.5817 51.9315 352287.1223 11.6633 11.7146 LDB: ============= START OF LOAD BALANCING ============== 61622.5 LDB: ============== END OF LOAD BALANCING =============== 61622.5 LDB: =============== DONE WITH MIGRATION ================ 61622.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61622.9 LDB: Largest compute 91 load 0.042776 is 13.0% of average load 0.329071 LDB: Average compute 0.012415 is 3.8% of average load 0.329071 LDB: TIME 61622.9 LOAD: AVG 0.329071 MAX 0.352863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61622.9 LOAD: AVG 0.329071 MAX 0.352863 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61622.9 LOAD: AVG 0.329071 MAX 0.348117 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61622.9 LDB: =============== DONE WITH MIGRATION ================ 61622.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45054000 -290.999 -54.4008 -109.753 -54.4008 -190.407 -45.0411 -109.753 -45.0411 249.291 GPRESSURE: 45054000 -261.381 -16.9764 -123.242 -125.359 -207.612 -24.0467 -146.745 10.135 332.255 PRESSAVG: 45054000 -9.89263 -45.0303 -21.5788 -45.0303 -2.55175 -13.7813 -21.5788 -13.7813 4.79002 GPRESSAVG: 45054000 -11.0063 -44.2035 -22.1593 -44.5494 -4.01112 -11.9612 -21.0834 -15.2182 3.63017 TIMING: 45054000 CPU: 61623.3, 0.00977489/step Wall: 61623.3, 0.00977489/step, 13.4296 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45054000 1947.9790 10415.9256 6872.7833 90.6462 -81538.5675 696.5969 0.0000 0.0000 24511.1972 -37003.4394 311.4915 -61514.6366 -36834.2728 311.0273 -77.3717 -45.5794 350925.0394 -2.5515 -3.7957 PRESSURE: 45054500 -492.68 208.59 136.566 208.59 -192.203 132.858 136.566 132.858 -925.54 GPRESSURE: 45054500 -432.924 81.7278 180.683 390.265 -333.674 144.052 113.762 6.78512 -723.252 PRESSAVG: 45054500 2.32325 -7.46519 -38.6111 -7.46519 -0.626552 -28.6563 -38.6111 -28.6563 21.6379 GPRESSAVG: 45054500 2.05162 -5.60362 -37.1721 -4.8194 -1.71794 -29.6791 -39.0246 -28.0306 21.0389 TIMING: 45054500 CPU: 61628.1, 0.0096489/step Wall: 61628.1, 0.00964889/step, 13.2552 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45054500 1963.6867 10454.3354 6888.2668 88.8249 -81820.6686 800.4157 0.0000 0.0000 24623.5351 -37001.6039 312.9191 -61625.1391 -36817.0816 311.4141 -536.8076 -496.6166 350194.4617 7.7782 7.1242 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 -599.8 -24.8285 -203.557 -24.8285 -686.762 -331.075 -203.557 -331.075 -547.853 GPRESSURE: 45055000 -533.766 106.95 -203.55 -56.0743 -617.684 -301.467 -89.2709 -212.047 -513.1 PRESSAVG: 45055000 35.0502 3.16972 -22.2283 3.16972 -37.9204 -32.7032 -22.2283 -32.7032 -4.69447 GPRESSAVG: 45055000 32.9024 2.78933 -22.8328 0.1459 -37.5017 -31.2953 -23.1756 -32.3773 -4.49949 TIMING: 45055000 CPU: 61632.9, 0.00962543/step Wall: 61632.9, 0.00962543/step, 13.2216 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45055000 1903.4797 10465.7245 6858.5843 96.1235 -81536.3791 434.6014 0.0000 0.0000 24412.6766 -37365.1893 310.2395 -61777.8658 -37186.5846 310.7471 -611.4715 -554.8500 350960.0434 -2.5216 -3.0329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45055000 LDB: ============= START OF LOAD BALANCING ============== 61638 LDB: ============== END OF LOAD BALANCING =============== 61638 LDB: =============== DONE WITH MIGRATION ================ 61638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61638.3 LDB: Largest compute 91 load 0.043660 is 13.2% of average load 0.330379 LDB: Average compute 0.012494 is 3.8% of average load 0.330379 LDB: TIME 61638.3 LOAD: AVG 0.330379 MAX 0.356889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61638.3 LOAD: AVG 0.330379 MAX 0.356889 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61638.3 LOAD: AVG 0.330379 MAX 0.349888 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61638.3 LDB: =============== DONE WITH MIGRATION ================ 61638.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45055500 -395.847 323.504 69.3739 323.504 -162.301 288.051 69.3739 288.051 -49.6244 GPRESSURE: 45055500 -131.624 300.858 -166.105 303.94 -192.369 324.038 133.402 212.039 -204.848 PRESSAVG: 45055500 -3.51244 11.5792 -37.1686 11.5792 2.90105 -84.5269 -37.1686 -84.5269 5.07024 GPRESSAVG: 45055500 -3.74577 13.1891 -36.895 9.05521 2.28188 -84.5343 -37.9509 -86.33 5.82139 TIMING: 45055500 CPU: 61637.7, 0.00964191/step Wall: 61637.7, 0.00964191/step, 13.2429 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45055500 1970.7338 10348.6018 6924.9989 90.2948 -81448.1909 452.9410 0.0000 0.0000 24191.2443 -37469.3763 307.4255 -61660.6205 -37293.8014 308.1622 -202.5907 -176.2804 349975.8534 1.4863 1.4525 PRESSURE: 45056000 -385.426 -15.8308 -183.216 -15.8308 -38.5826 -253.694 -183.216 -253.694 81.5603 GPRESSURE: 45056000 -508.067 20.0517 -269.191 158.818 15.5863 -190.912 -74.2088 -333.331 157.441 PRESSAVG: 45056000 -51.3401 11.4525 44.8306 11.4525 25.1563 -54.2922 44.8306 -54.2922 5.16299 GPRESSAVG: 45056000 -52.6176 13.2621 46.0845 11.7312 25.8854 -54.2247 45.9633 -54.4761 5.14641 TIMING: 45056000 CPU: 61642.6, 0.00968565/step Wall: 61642.6, 0.00968565/step, 13.3016 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45056000 1887.0974 10532.8196 6900.0772 73.1018 -81561.4023 674.0854 0.0000 0.0000 24455.7499 -37038.4710 310.7869 -61494.2209 -36869.7644 310.0739 -114.1494 -111.6798 350799.4261 -7.0069 -7.1953 PRESSURE: 45056500 -372.404 19.5064 -106.802 19.5064 498.231 -208.582 -106.802 -208.582 227.671 GPRESSURE: 45056500 -403.518 149.698 -110.39 -155.182 390.337 -225.537 -19.1649 -321.623 404.19 PRESSAVG: 45056500 -56.3394 -22.6487 55.6179 -22.6487 68.0858 45.0316 55.6179 45.0316 -44.0635 GPRESSAVG: 45056500 -54.9226 -25.5556 55.7584 -23.8866 67.8289 43.7811 53.3586 44.0629 -43.4533 TIMING: 45056500 CPU: 61647.4, 0.00962746/step Wall: 61647.4, 0.00962746/step, 13.2204 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45056500 1876.6015 10381.0138 6856.6218 106.6946 -81433.5493 653.2501 0.0000 0.0000 24367.0654 -37192.3021 309.6598 -61559.3675 -37013.3186 310.3916 117.8329 130.3365 349357.5528 -10.7724 -10.1824 LDB: ============= START OF LOAD BALANCING ============== 61653.4 LDB: ============== END OF LOAD BALANCING =============== 61653.4 LDB: =============== DONE WITH MIGRATION ================ 61653.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61653.8 LDB: Largest compute 143 load 0.042161 is 12.8% of average load 0.328443 LDB: Average compute 0.012443 is 3.8% of average load 0.328443 LDB: TIME 61653.8 LOAD: AVG 0.328443 MAX 0.350044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61653.8 LOAD: AVG 0.328443 MAX 0.350044 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61653.8 LOAD: AVG 0.328443 MAX 0.347868 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61653.8 LDB: =============== DONE WITH MIGRATION ================ 61653.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45057000 -109.592 -96.6555 141.027 -96.6555 -742.927 -45.6528 141.027 -45.6528 -162.516 GPRESSURE: 45057000 -101.4 -232.708 -12.9527 -108.232 -702.893 -174.099 39.0725 33.7558 -235.955 PRESSAVG: 45057000 -29.7134 -40.2326 -12.9083 -40.2326 63.4552 21.8806 -12.9083 21.8806 -5.51139 GPRESSAVG: 45057000 -29.3586 -39.9271 -13.893 -41.0073 63.1169 22.1918 -11.5633 24.3834 -4.94472 TIMING: 45057000 CPU: 61652.2, 0.00970315/step Wall: 61652.2, 0.00970315/step, 13.323 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45057000 1873.3050 10377.0889 6867.4998 89.2733 -81555.0276 578.6374 0.0000 0.0000 24282.0893 -37487.1340 308.5800 -61769.2233 -37307.2559 309.7122 -338.3448 -346.7493 352433.3245 9.4102 9.6045 PRESSURE: 45057500 322.421 452.867 -197.717 452.867 -6.37879 -111.394 -197.717 -111.394 -219.039 GPRESSURE: 45057500 289.642 276.977 -93.1013 30.7054 156.764 -82.1057 -95.9549 -152.853 -190.536 PRESSAVG: 45057500 -41.5414 -26.7922 8.86259 -26.7922 30.8045 15.9345 8.86259 15.9345 28.3452 GPRESSAVG: 45057500 -40.6841 -27.0421 11.8119 -25.7214 29.6855 17.4798 8.48247 15.2288 28.1967 TIMING: 45057500 CPU: 61657, 0.00963085/step Wall: 61657, 0.00963084/step, 13.2223 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45057500 1911.7348 10470.5793 6899.4123 83.0628 -81858.7501 733.8494 0.0000 0.0000 24333.8382 -37426.2733 309.2376 -61760.1115 -37250.4763 308.6950 32.3342 85.2897 348357.2809 5.8694 5.7327 PRESSURE: 45058000 -446.001 -32.3624 108.851 -32.3624 -271.908 -106.682 108.851 -106.682 -485.585 GPRESSURE: 45058000 -518.426 -48.1602 68.5379 52.8119 -218.313 -135.173 23.9493 -101.405 -378.67 PRESSAVG: 45058000 -6.24025 -21.7996 10.6301 -21.7996 50.1688 64.1155 10.6301 64.1155 -1.06242 GPRESSAVG: 45058000 -5.10227 -22.6994 11.4249 -20.0611 49.0803 65.4829 12.5302 64.8621 -1.04748 TIMING: 45058000 CPU: 61661.9, 0.00973519/step Wall: 61661.9, 0.00973519/step, 13.3642 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45058000 1913.6772 10438.6448 6852.5674 86.0201 -81332.2322 437.2732 0.0000 0.0000 24301.9382 -37302.1114 308.8322 -61604.0495 -37128.2682 308.5837 -401.1646 -371.8031 351759.7691 14.2887 14.3102 PRESSURE: 45058500 7.92531 -51.95 86.4973 -51.95 -429.43 120.451 86.4973 120.451 -362.827 GPRESSURE: 45058500 32.6151 -20.1488 190.246 37.889 -410.334 244.234 72.0723 13.4277 -339.155 PRESSAVG: 45058500 -39.2594 -18.2976 39.2068 -18.2976 31.2727 -10.7984 39.2068 -10.7984 22.616 GPRESSAVG: 45058500 -38.5214 -16.3564 37.5495 -20.4495 32.0864 -11.9185 37.3039 -11.9747 22.7112 TIMING: 45058500 CPU: 61666.8, 0.0097204/step Wall: 61666.8, 0.0097204/step, 13.3426 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45058500 1932.1915 10422.3188 6887.4490 85.9708 -81389.0756 626.0815 0.0000 0.0000 24325.5723 -37109.4918 309.1325 -61435.0642 -36933.2542 308.8775 -261.4442 -238.9580 351981.2703 4.8764 5.4254 LDB: ============= START OF LOAD BALANCING ============== 61669 LDB: ============== END OF LOAD BALANCING =============== 61669 LDB: =============== DONE WITH MIGRATION ================ 61669 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61669.3 LDB: Largest compute 91 load 0.041640 is 12.7% of average load 0.327461 LDB: Average compute 0.012406 is 3.8% of average load 0.327461 LDB: TIME 61669.3 LOAD: AVG 0.327461 MAX 0.350803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61669.3 LOAD: AVG 0.327461 MAX 0.350803 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61669.3 LOAD: AVG 0.327461 MAX 0.346724 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61669.4 LDB: =============== DONE WITH MIGRATION ================ 61669.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45059000 -69.3874 187.451 156.309 187.451 -104.065 -174.663 156.309 -174.663 615.227 GPRESSURE: 45059000 -21.8562 195.922 91.1102 150.406 -101.871 -181.276 200.622 -167.673 660.619 PRESSAVG: 45059000 15.7561 -14.1483 9.48075 -14.1483 -21.2175 18.9275 9.48075 18.9275 11.6942 GPRESSAVG: 45059000 17.1251 -14.178 9.90124 -14.6137 -21.0794 18.2358 9.60947 19.402 11.6313 TIMING: 45059000 CPU: 61671.6, 0.00969983/step Wall: 61671.6, 0.00969984/step, 13.313 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45059000 1877.8029 10502.6591 6903.8766 96.3999 -81347.6742 654.7457 0.0000 0.0000 24410.8328 -36901.3572 310.2160 -61312.1900 -36721.1483 310.5325 147.2581 178.9637 351848.0636 2.0776 2.5590 PRESSURE: 45059500 -145.056 143.328 8.34328 143.328 -223.085 401.095 8.34329 401.095 -378.54 GPRESSURE: 45059500 -80.9157 188.247 -132.381 176.505 -375.454 335.69 78.4308 323.656 -200.515 PRESSAVG: 45059500 -4.25376 4.64481 59.3705 4.64481 -15.8931 -7.81571 59.3705 -7.81571 -0.0532615 GPRESSAVG: 45059500 -3.49384 1.18512 56.9726 6.21787 -16.3655 -4.82115 60.1064 -9.52111 -0.87347 TIMING: 45059500 CPU: 61676.4, 0.0096461/step Wall: 61676.4, 0.0096461/step, 13.2379 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45059500 1938.9759 10480.3076 6862.3373 89.0259 -81463.1134 637.0508 0.0000 0.0000 24323.0740 -37132.3420 309.1008 -61455.4160 -36956.7971 310.8661 -248.8937 -218.9615 352060.0295 -6.7334 -6.9109 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 489.514 71.9112 91.1457 71.9112 37.5173 -315.844 91.1457 -315.844 574.698 GPRESSURE: 45060000 539.845 22.7227 -55.367 115.59 98.3574 -233.961 275.694 -225.903 567.337 PRESSAVG: 45060000 -31.6354 2.08867 15.9454 2.08867 -6.88237 44.9929 15.9454 44.9929 0.677884 GPRESSAVG: 45060000 -33.1409 2.33586 16.9479 1.92622 -7.63193 46.0921 14.6145 46.2097 1.00438 TIMING: 45060000 CPU: 61681.3, 0.00967021/step Wall: 61681.3, 0.00967021/step, 13.2697 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45060000 1904.4461 10282.0257 6869.1580 84.1071 -81439.8522 701.5976 0.0000 0.0000 24527.9416 -37070.5761 311.7043 -61598.5177 -36888.0412 310.1196 367.2430 401.8466 350961.9047 -12.6133 -13.2562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45060000 LDB: ============= START OF LOAD BALANCING ============== 61684.4 LDB: ============== END OF LOAD BALANCING =============== 61684.4 LDB: =============== DONE WITH MIGRATION ================ 61684.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61684.8 LDB: Largest compute 133 load 0.041382 is 12.6% of average load 0.328170 LDB: Average compute 0.012451 is 3.8% of average load 0.328170 LDB: TIME 61684.8 LOAD: AVG 0.32817 MAX 0.359281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61684.8 LOAD: AVG 0.32817 MAX 0.359281 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61684.8 LOAD: AVG 0.32817 MAX 0.34768 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61684.8 LDB: =============== DONE WITH MIGRATION ================ 61684.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45060500 -120.491 -303.916 101.538 -303.916 175.878 -399.873 101.538 -399.873 248.406 GPRESSURE: 45060500 -167.128 -220.31 228.74 -192.564 203.466 -373.514 65.6132 -184.739 247.478 PRESSAVG: 45060500 42.2359 31.2309 69.7621 31.2309 17.1206 12.3215 69.7621 12.3215 -4.89727 GPRESSAVG: 45060500 41.9004 30.5709 67.9207 30.179 17.268 11.1547 68.5597 12.6504 -5.71321 TIMING: 45060500 CPU: 61686.1, 0.00967221/step Wall: 61686.1, 0.00967221/step, 13.2711 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45060500 1891.2477 10389.6505 6887.1205 85.5527 -81290.2168 518.3631 0.0000 0.0000 24469.6144 -37048.6678 310.9630 -61518.2823 -36862.3582 310.6346 101.2644 94.6054 350013.3611 18.1531 17.8184 PRESSURE: 45061000 -263.704 -406.051 59.2452 -406.051 -77.9986 31.2229 59.2452 31.2229 534.524 GPRESSURE: 45061000 -103.752 -285.366 99.1819 -228.517 -16.5755 -20.0461 55.2591 129.269 418.558 PRESSAVG: 45061000 -8.49664 6.08529 -4.69492 6.08529 15.3202 26.6855 -4.69492 26.6855 5.01468 GPRESSAVG: 45061000 -8.93643 6.24232 -3.79458 6.33263 17.0001 25.1343 -3.42911 24.7293 5.9846 TIMING: 45061000 CPU: 61691, 0.00969873/step Wall: 61691, 0.00969873/step, 13.3061 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45061000 1820.2868 10482.8565 6822.5732 87.0487 -81521.2984 698.1057 0.0000 0.0000 24302.8316 -37307.5959 308.8435 -61610.4275 -37133.0945 309.6308 64.2740 99.4104 349662.7331 3.9461 4.6828 PRESSURE: 45061500 132.997 -75.8921 -210.958 -75.8921 -356.969 133.566 -210.958 133.566 245.666 GPRESSURE: 45061500 138.948 -158.584 -92.8992 115.294 -360.76 95.4711 -138.096 133.804 296.192 PRESSAVG: 45061500 17.8048 71.7036 55.3627 71.7036 11.9557 -42.1576 55.3627 -42.1576 -12.2949 GPRESSAVG: 45061500 19.497 71.0533 55.6138 71.9676 12.9087 -41.5189 54.3316 -40.9783 -11.0379 TIMING: 45061500 CPU: 61695.8, 0.00967762/step Wall: 61695.8, 0.00967762/step, 13.2758 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45061500 1876.4373 10372.8992 6923.7727 88.0579 -81463.0000 552.0168 0.0000 0.0000 24283.4582 -37366.3579 308.5973 -61649.8161 -37195.4252 308.7272 7.2313 24.7934 349492.2220 5.8219 7.1226 LDB: ============= START OF LOAD BALANCING ============== 61699.9 LDB: ============== END OF LOAD BALANCING =============== 61699.9 LDB: =============== DONE WITH MIGRATION ================ 61699.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61700.3 LDB: Largest compute 2515 load 0.041325 is 12.5% of average load 0.329668 LDB: Average compute 0.012530 is 3.8% of average load 0.329668 LDB: TIME 61700.3 LOAD: AVG 0.329668 MAX 0.35776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61700.3 LOAD: AVG 0.329668 MAX 0.35776 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61700.3 LOAD: AVG 0.329668 MAX 0.348769 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61700.3 LDB: =============== DONE WITH MIGRATION ================ 61700.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45062000 -10.4651 -259.684 77.2904 -259.684 -465.746 254.335 77.2904 254.335 291.606 GPRESSURE: 45062000 -94.0891 -101.557 20.5012 -95.7627 -397.929 203.97 -126.458 278.828 349.61 PRESSAVG: 45062000 4.79711 25.3943 31.6773 25.3943 -23.2253 -9.02738 31.6773 -9.02738 4.58409 GPRESSAVG: 45062000 5.78253 24.2658 31.5394 26.2059 -23.1425 -7.52328 32.526 -9.60667 4.93102 TIMING: 45062000 CPU: 61700.6, 0.00970636/step Wall: 61700.6, 0.00970636/step, 13.3139 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45062000 1937.2650 10477.7501 6903.2985 87.0126 -81635.2641 655.7694 0.0000 0.0000 24121.6257 -37452.5427 306.5408 -61574.1684 -37274.8834 310.0273 -61.5349 -47.4694 349834.1313 -4.6147 -4.1430 PRESSURE: 45062500 193.461 178.539 85.7164 178.539 -339.638 -23.2415 85.7164 -23.2415 618.06 GPRESSURE: 45062500 255.586 200.999 182.557 51.89 -393.096 -2.96326 173.841 -52.9368 643.55 PRESSAVG: 45062500 -12.1956 -26.3452 77.5756 -26.3452 48.3832 -52.2861 77.5756 -52.2861 -5.70605 GPRESSAVG: 45062500 -11.6159 -25.3022 79.677 -28.3998 47.4429 -53.9582 80.317 -49.8407 -6.09873 TIMING: 45062500 CPU: 61705.5, 0.00977876/step Wall: 61705.5, 0.00977877/step, 13.4118 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45062500 1889.1758 10407.2261 6913.7991 99.9529 -81671.4551 676.7533 0.0000 0.0000 24343.9774 -37340.5705 309.3664 -61684.5479 -37164.1656 307.8313 157.2945 168.6799 350612.5700 10.1605 9.9094 PRESSURE: 45063000 15.6674 -63.91 -89.2323 -63.91 -245.417 -313.484 -89.2323 -313.484 -470.217 GPRESSURE: 45063000 -8.74172 93.1568 -134.521 -185.509 -249.545 -432.522 -136.217 -118.213 -436.596 PRESSAVG: 45063000 15.8335 -18.7765 26.6174 -18.7765 -25.5659 14.6291 26.6174 14.6291 -6.30757 GPRESSAVG: 45063000 17.1135 -18.8789 28.5754 -18.8538 -23.7974 15.2831 24.1472 13.3208 -6.71792 TIMING: 45063000 CPU: 61710.4, 0.00971215/step Wall: 61710.4, 0.00971215/step, 13.3191 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45063000 1916.7405 10415.9224 6826.3724 88.4977 -81577.3223 770.8003 0.0000 0.0000 24393.9174 -37165.0716 310.0011 -61558.9890 -36985.9035 308.3680 -233.3222 -231.6275 351178.6935 -5.3467 -4.4673 LDB: ============= START OF LOAD BALANCING ============== 61715.5 LDB: ============== END OF LOAD BALANCING =============== 61715.5 LDB: =============== DONE WITH MIGRATION ================ 61715.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61715.9 LDB: Largest compute 107 load 0.041977 is 12.8% of average load 0.328945 LDB: Average compute 0.012460 is 3.8% of average load 0.328945 LDB: TIME 61715.9 LOAD: AVG 0.328945 MAX 0.360452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61715.9 LOAD: AVG 0.328945 MAX 0.360452 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61715.9 LOAD: AVG 0.328945 MAX 0.348065 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61715.9 LDB: =============== DONE WITH MIGRATION ================ 61716 Info: useSync: 1 useProxySync: 0 PRESSURE: 45063500 409.781 70.5316 -154.3 70.5316 412.157 198.263 -154.3 198.263 577.065 GPRESSURE: 45063500 497.788 -17.4204 -288.175 63.572 348.228 140.857 -122.924 42.3348 658.294 PRESSAVG: 45063500 -15.9526 -16.8179 -11.5042 -16.8179 -39.5599 24.9477 -11.5042 24.9477 -9.60088 GPRESSAVG: 45063500 -15.7714 -15.8314 -12.2307 -17.0146 -39.2523 25.8524 -11.6771 25.0173 -10.0056 TIMING: 45063500 CPU: 61715.3, 0.00980477/step Wall: 61715.3, 0.00980477/step, 13.4448 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45063500 1912.7429 10540.5754 6914.5575 76.7840 -81607.4997 740.0959 0.0000 0.0000 24144.5252 -37278.2187 306.8318 -61422.7439 -37101.7170 309.4174 466.3344 501.4366 349072.0739 -21.7045 -21.6764 PRESSURE: 45064000 -101.246 -36.3589 182.271 -36.3589 429.662 -86.1627 182.271 -86.1627 -296.613 GPRESSURE: 45064000 -47.6887 -26.4242 112.445 55.0678 394.08 -117.494 229.128 -27.1722 -240.222 PRESSAVG: 45064000 11.2453 17.4327 -38.1535 17.4327 30.2031 43.9822 -38.1535 43.9822 -18.8197 GPRESSAVG: 45064000 11.3575 18.3508 -37.5726 18.0948 31.3911 45.3032 -39.2049 44.7674 -20.9125 TIMING: 45064000 CPU: 61720.1, 0.00958727/step Wall: 61720.1, 0.00958727/step, 13.1452 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45064000 1874.5467 10407.2670 6828.8957 85.6556 -81509.3096 791.3352 0.0000 0.0000 24377.1583 -37144.4511 309.7881 -61521.6094 -36964.8654 309.7383 10.6009 35.3900 350660.1775 7.5429 7.2787 PRESSURE: 45064500 -178.255 45.863 -72.5641 45.863 390.146 -339.777 -72.5641 -339.777 95.5817 GPRESSURE: 45064500 -250.149 -256.915 -53.2477 49.9103 436.423 -279.073 -52.4435 -118.505 246.973 PRESSAVG: 45064500 -9.68812 -44.1331 64.5054 -44.1331 -2.30999 -42.0883 64.5054 -42.0883 3.46234 GPRESSAVG: 45064500 -10.8753 -45.6613 64.2561 -45.6755 -4.61456 -42.1953 66.5309 -42.3657 5.13706 TIMING: 45064500 CPU: 61724.8, 0.00951875/step Wall: 61724.8, 0.00951875/step, 13.0499 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45064500 1975.8905 10305.7529 6868.6513 83.6774 -81596.8159 777.4744 0.0000 0.0000 24562.5631 -37022.8062 312.1442 -61585.3694 -36844.7550 309.5073 102.4909 144.4158 351582.8969 -2.8453 -3.4509 LDB: ============= START OF LOAD BALANCING ============== 61730.9 LDB: ============== END OF LOAD BALANCING =============== 61730.9 LDB: =============== DONE WITH MIGRATION ================ 61730.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61731.2 LDB: Largest compute 2515 load 0.042881 is 13.1% of average load 0.327830 LDB: Average compute 0.012422 is 3.8% of average load 0.327830 LDB: TIME 61731.2 LOAD: AVG 0.32783 MAX 0.362687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61731.3 LOAD: AVG 0.32783 MAX 0.362687 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61731.3 LOAD: AVG 0.32783 MAX 0.345812 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61731.3 LDB: =============== DONE WITH MIGRATION ================ 61731.3 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 265.672 -103.163 -367.342 -103.163 573.067 18.8449 -367.342 18.8449 -75.8244 GPRESSURE: 45065000 333.417 -123.446 -348.336 -184.053 421.308 -160.705 -401.638 -2.01928 129.586 PRESSAVG: 45065000 -41.2646 15.3359 -8.78068 15.3359 -16.1282 -54.2344 -8.78068 -54.2344 4.61752 GPRESSAVG: 45065000 -42.6874 14.2216 -8.76939 16.3555 -18.1031 -54.7519 -8.83945 -55.3934 3.7143 TIMING: 45065000 CPU: 61729.7, 0.00962472/step Wall: 61729.7, 0.00962472/step, 13.1939 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45065000 1880.8282 10435.5520 6901.3726 91.1215 -81392.7822 628.4533 0.0000 0.0000 24517.0824 -36938.3722 311.5663 -61455.4546 -36759.8925 310.1697 254.3049 294.7703 351322.6798 -17.5918 -19.0254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45065000 PRESSURE: 45065500 -423.857 -102.249 141.846 -102.249 -270.587 223.738 141.846 223.738 -459.109 GPRESSURE: 45065500 -248.63 -205.626 73.5302 -34.878 -230.959 272.085 26.3182 75.7315 -630.044 PRESSAVG: 45065500 -8.65718 0.844314 75.2276 0.844314 20.7837 -45.0812 75.2276 -45.0812 23.3458 GPRESSAVG: 45065500 -9.47167 1.37738 75.3983 -0.0625726 23.4547 -44.5651 74.2754 -46.0647 22.9657 TIMING: 45065500 CPU: 61734.4, 0.00956694/step Wall: 61734.4, 0.00956694/step, 13.1134 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45065500 1904.4643 10497.8747 6932.9018 88.6191 -81461.5978 570.7971 0.0000 0.0000 24449.7547 -37017.1860 310.7107 -61466.9407 -36833.5220 310.0614 -384.5174 -369.8775 350220.5176 11.8241 12.3162 PRESSURE: 45066000 243.193 26.9245 252.157 26.9245 51.7004 51.2059 252.157 51.2059 223.952 GPRESSURE: 45066000 275.283 83.0336 184.241 7.20135 30.2351 -21.0091 115.023 -24.6447 291.313 PRESSAVG: 45066000 -11.006 50.7064 -0.12315 50.7064 66.0083 42.0367 -0.12315 42.0367 -34.4568 GPRESSAVG: 45066000 -10.3942 50.8199 1.17359 50.503 66.3761 43.6919 1.24215 39.6546 -32.821 TIMING: 45066000 CPU: 61739.2, 0.00956487/step Wall: 61739.2, 0.00956487/step, 13.1092 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45066000 1914.8772 10576.4713 6856.1938 91.8044 -81662.2036 734.1275 0.0000 0.0000 24497.4803 -36991.2491 311.3172 -61488.7294 -36815.9147 311.2453 172.9486 198.9435 349620.3717 6.8485 7.7203 PRESSURE: 45066500 539.301 -134.222 -102.702 -134.222 469.561 -54.5372 -102.702 -54.5372 -317.655 GPRESSURE: 45066500 592.785 -214.4 17.0037 -28.5922 362.523 65.2221 -335.556 -198.781 -209.116 PRESSAVG: 45066500 -21.2597 17.7928 -6.64525 17.7928 43.7319 -32.7589 -6.64525 -32.7589 17.6259 GPRESSAVG: 45066500 -19.5626 18.1541 -8.52879 16.2121 42.77 -34.7476 -3.84912 -33.7948 17.0405 TIMING: 45066500 CPU: 61744, 0.00961875/step Wall: 61744, 0.00961874/step, 13.1817 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45066500 1928.9755 10448.1445 6904.0885 90.1947 -81935.2471 1020.1662 0.0000 0.0000 24398.9567 -37144.7210 310.0651 -61543.6777 -36966.5740 310.2263 230.4022 248.7307 350442.6015 13.3661 13.4160 LDB: ============= START OF LOAD BALANCING ============== 61746.2 LDB: ============== END OF LOAD BALANCING =============== 61746.2 LDB: =============== DONE WITH MIGRATION ================ 61746.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61746.6 LDB: Largest compute 2515 load 0.042542 is 12.9% of average load 0.328963 LDB: Average compute 0.012463 is 3.8% of average load 0.328963 LDB: TIME 61746.6 LOAD: AVG 0.328963 MAX 0.355397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61746.6 LOAD: AVG 0.328963 MAX 0.355397 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61746.6 LOAD: AVG 0.328963 MAX 0.347814 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61746.6 LDB: =============== DONE WITH MIGRATION ================ 61746.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45067000 88.2887 -218.464 -84.4001 -218.464 -95.4239 327.283 -84.4001 327.283 386.48 GPRESSURE: 45067000 111.001 -278.865 -132.42 -112.267 -56.0201 293.844 -69.5237 284.389 384.236 PRESSAVG: 45067000 -80.1453 -3.95149 -9.65725 -3.95149 69.0552 -10.1184 -9.65725 -10.1184 28.3113 GPRESSAVG: 45067000 -80.2685 -1.8786 -8.53811 -6.6072 68.7144 -9.1406 -12.4961 -7.98389 25.9427 TIMING: 45067000 CPU: 61748.9, 0.00965121/step Wall: 61748.9, 0.00965121/step, 13.2248 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45067000 1901.8264 10383.7700 6913.1707 102.5784 -81415.0745 842.6948 0.0000 0.0000 24413.7108 -36857.3233 310.2526 -61271.0341 -36675.7144 309.9266 126.4481 146.4056 351898.8978 5.7404 4.7962 PRESSURE: 45067500 -161.348 -347.14 -2.19944 -347.14 -70.789 -72.2719 -2.19944 -72.2719 -346.33 GPRESSURE: 45067500 -99.5174 -213.003 -45.0932 -215.552 -184.355 -210.994 238.985 -149.759 -178.165 PRESSAVG: 45067500 -48.7393 3.93724 28.7104 3.93724 33.2527 16.3073 28.7104 16.3073 31.9582 GPRESSAVG: 45067500 -47.949 3.82981 27.3395 1.64264 31.1644 15.5792 31.964 16.0445 33.5348 TIMING: 45067500 CPU: 61753.7, 0.00962591/step Wall: 61753.7, 0.00962591/step, 13.1888 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45067500 1900.8463 10474.5948 6857.0502 93.6954 -81378.8007 642.1239 0.0000 0.0000 24385.1057 -37025.3845 309.8891 -61410.4901 -36835.4602 310.4709 -192.8222 -154.0123 350335.3220 5.4905 5.5834 PRESSURE: 45068000 -65.1236 259.668 387.723 259.668 133.447 372.837 387.723 372.837 373.552 GPRESSURE: 45068000 6.82731 236.285 240.355 180.564 173.966 514.967 211.797 265.542 365.789 PRESSAVG: 45068000 -16.9402 -2.17195 -19.3225 -2.17195 39.3791 -17.2104 -19.3225 -17.2104 -8.68923 GPRESSAVG: 45068000 -15.713 -2.43969 -18.3147 -0.535427 40.0143 -17.877 -22.0837 -17.0352 -8.76798 TIMING: 45068000 CPU: 61758.5, 0.00956751/step Wall: 61758.5, 0.00956751/step, 13.1075 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45068000 1927.0203 10554.4080 6866.0634 101.5021 -81466.7528 580.8428 0.0000 0.0000 24338.2863 -37098.6299 309.2941 -61436.9162 -36932.6159 310.0985 147.2916 182.1943 349466.7429 4.5832 5.1778 LDB: ============= START OF LOAD BALANCING ============== 61761.6 LDB: ============== END OF LOAD BALANCING =============== 61761.6 LDB: =============== DONE WITH MIGRATION ================ 61761.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61762 LDB: Largest compute 2528 load 0.043035 is 13.1% of average load 0.329427 LDB: Average compute 0.012502 is 3.8% of average load 0.329427 LDB: TIME 61762 LOAD: AVG 0.329427 MAX 0.362668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61762 LOAD: AVG 0.329427 MAX 0.362668 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61762 LOAD: AVG 0.329427 MAX 0.348816 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61762 LDB: =============== DONE WITH MIGRATION ================ 61762 Info: useSync: 1 useProxySync: 0 PRESSURE: 45068500 392.444 157.605 -57.0195 157.605 186.577 227.492 -57.0195 227.492 102.538 GPRESSURE: 45068500 349.414 63.1694 57.7322 78.0537 254.444 368.242 -75.2827 19.4022 77.5145 PRESSAVG: 45068500 -22.0259 -49.863 19.0835 -49.863 12.314 -19.0611 19.0835 -19.0611 -4.52644 GPRESSAVG: 45068500 -21.6189 -50.1502 21.4277 -47.8357 13.0136 -19.636 19.3554 -18.734 -4.77963 TIMING: 45068500 CPU: 61763.3, 0.00964894/step Wall: 61763.3, 0.00964894/step, 13.2177 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45068500 1972.9047 10501.9988 6926.8865 89.7834 -81691.7985 771.3693 0.0000 0.0000 24246.1580 -37182.6977 308.1233 -61428.8558 -37003.2552 310.3093 227.1865 227.1239 349415.7671 -4.7461 -4.4616 PRESSURE: 45069000 -444.574 -1.40325 -44.2146 -1.40325 -192.461 55.7543 -44.2146 55.7543 -326.439 GPRESSURE: 45069000 -410.611 -46.5847 -119.176 -23.0278 -176.147 144.714 -48.7187 -9.27601 -216.679 PRESSAVG: 45069000 -17.9804 -59.3752 14.6322 -59.3752 6.81306 -12.4338 14.6322 -12.4338 17.5774 GPRESSAVG: 45069000 -18.6162 -62.8475 12.8638 -60.0987 3.35099 -11.0777 15.8013 -13.2929 17.9195 TIMING: 45069000 CPU: 61768.1, 0.00963633/step Wall: 61768.1, 0.00963633/step, 13.1991 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45069000 1917.7516 10518.8271 6912.3384 96.1044 -81468.6593 602.7801 0.0000 0.0000 24081.8292 -37339.0287 306.0350 -61420.8578 -37162.0843 309.9441 -321.1578 -267.8124 350388.3618 2.1367 0.8848 PRESSURE: 45069500 197.993 -190.298 -22.8882 -190.298 202.202 301.167 -22.8882 301.167 321.072 GPRESSURE: 45069500 300.542 -206.863 -68.7771 -154.576 156.485 405.751 5.47057 -19.1647 294.876 PRESSAVG: 45069500 16.044 -28.1157 -3.30433 -28.1157 33.6399 -8.81271 -3.30433 -8.81271 -11.7534 GPRESSAVG: 45069500 14.8614 -28.0865 -3.55106 -25.8623 33.9037 -9.19914 -3.83145 -8.10751 -14.6764 TIMING: 45069500 CPU: 61772.9, 0.00967804/step Wall: 61772.9, 0.00967804/step, 13.2549 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45069500 1827.4695 10542.2631 6853.8277 85.4811 -81607.1215 821.6426 0.0000 0.0000 24360.7637 -37115.6737 309.5798 -61476.4374 -36944.8632 309.5230 240.4226 250.6344 349466.2312 12.6435 11.3629 LDB: ============= START OF LOAD BALANCING ============== 61777.1 LDB: ============== END OF LOAD BALANCING =============== 61777.1 LDB: =============== DONE WITH MIGRATION ================ 61777.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61777.4 LDB: Largest compute 2528 load 0.043643 is 13.2% of average load 0.330783 LDB: Average compute 0.012459 is 3.8% of average load 0.330783 LDB: TIME 61777.4 LOAD: AVG 0.330783 MAX 0.360561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61777.5 LOAD: AVG 0.330783 MAX 0.360561 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61777.5 LOAD: AVG 0.330783 MAX 0.350132 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61777.5 LDB: =============== DONE WITH MIGRATION ================ 61777.5 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 -372.384 55.8329 -208.506 55.8329 -233.493 -228.371 -208.506 -228.371 -549.469 GPRESSURE: 45070000 -247.692 63.8519 -208.097 90.7207 -361.849 -268.406 -221.426 -324.635 -416.783 PRESSAVG: 45070000 48.9324 9.30795 22.955 9.30795 -20.3817 3.63418 22.955 3.63418 19.3858 GPRESSAVG: 45070000 47.4079 9.2321 24.2376 8.34105 -20.7397 4.07217 22.1085 5.63985 20.21 TIMING: 45070000 CPU: 61777.8, 0.00971458/step Wall: 61777.8, 0.00971458/step, 13.3036 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45070000 1931.9307 10344.2556 6888.4815 87.2387 -81101.3845 416.7482 0.0000 0.0000 24502.8629 -36929.8670 311.3856 -61432.7298 -36751.0353 310.4334 -385.1152 -342.1079 349466.8407 15.9788 15.6261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45070000 PRESSURE: 45070500 104.633 -62.5824 40.1938 -62.5824 362.039 567.581 40.1938 567.581 142.988 GPRESSURE: 45070500 182.092 -120.486 129.77 -77.6525 358.211 475.417 -209.999 516.635 100.158 PRESSAVG: 45070500 73.0693 33.585 36.4777 33.585 -69.4701 10.9938 36.4777 10.9938 18.4125 GPRESSAVG: 45070500 73.4221 34.7725 37.1415 34.1253 -67.9854 9.14398 35.1072 8.62132 17.6931 TIMING: 45070500 CPU: 61782.6, 0.0095923/step Wall: 61782.6, 0.0095923/step, 13.1348 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45070500 1896.3492 10367.7907 6891.6237 81.8093 -81355.0350 519.5273 0.0000 0.0000 24419.7339 -37178.2009 310.3292 -61597.9348 -36992.8163 310.0395 203.2201 213.4871 350701.6956 7.3372 7.7099 PRESSURE: 45071000 19.3301 41.3905 -252.998 41.3905 -380.173 319.031 -252.998 319.031 288.923 GPRESSURE: 45071000 -21.2926 -79.0196 -300.154 -104.047 -191.441 285.459 -137.658 342.808 209.409 PRESSAVG: 45071000 83.8236 18.3874 -16.5387 18.3874 -62.997 86.3896 -16.5387 86.3896 -2.61424 GPRESSAVG: 45071000 84.7182 14.9328 -15.7072 18.7713 -65.0052 87.5056 -15.5963 85.976 -0.945813 TIMING: 45071000 CPU: 61787.4, 0.00964817/step Wall: 61787.4, 0.00964817/step, 13.21 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45071000 1920.1749 10394.9602 6899.3670 84.2407 -81057.8227 506.2095 0.0000 0.0000 24510.3018 -36742.5686 311.4801 -61252.8704 -36562.6026 310.7612 -23.9734 -1.1083 350350.3082 6.0708 6.2557 LDB: ============= START OF LOAD BALANCING ============== 61792.5 LDB: ============== END OF LOAD BALANCING =============== 61792.5 LDB: =============== DONE WITH MIGRATION ================ 61792.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61792.9 LDB: Largest compute 2528 load 0.043274 is 13.2% of average load 0.328552 LDB: Average compute 0.012420 is 3.8% of average load 0.328552 LDB: TIME 61792.9 LOAD: AVG 0.328552 MAX 0.354812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61792.9 LOAD: AVG 0.328552 MAX 0.354812 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61792.9 LOAD: AVG 0.328552 MAX 0.347711 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61792.9 LDB: =============== DONE WITH MIGRATION ================ 61792.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45071500 -364.693 233.196 -166.465 233.196 -56.2555 179.379 -166.465 179.379 -0.51101 GPRESSURE: 45071500 -304.448 187.548 -146.005 253.998 -42.2111 50.4138 -331.12 157.298 -33.6526 PRESSAVG: 45071500 -23.2969 84.7033 50.9671 84.7033 -26.5981 -4.93811 50.9671 -4.93811 18.2249 GPRESSAVG: 45071500 -22.599 84.3819 51.7685 83.3941 -25.2236 -5.41888 49.8433 -5.81395 17.5477 TIMING: 45071500 CPU: 61792.2, 0.0096633/step Wall: 61792.2, 0.0096633/step, 13.2293 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45071500 1950.2727 10517.0237 6916.7999 82.7706 -81194.5685 544.5795 0.0000 0.0000 24495.0637 -36688.0584 311.2865 -61183.1221 -36514.3725 311.8970 -140.4867 -126.7706 351219.0475 -10.5567 -10.0917 PRESSURE: 45072000 -330.08 144.663 266.879 144.663 -17.4129 134.345 266.879 134.345 742.439 GPRESSURE: 45072000 -134.73 108.966 148.024 28.8389 -38.0307 34.6392 241.678 370.497 650.926 PRESSAVG: 45072000 9.84086 49.2674 -3.00397 49.2674 2.2718 27.5062 -3.00397 27.5062 13.9334 GPRESSAVG: 45072000 10.183 50.0229 -3.55659 49.8097 2.78419 26.8968 -1.13187 29.405 13.6437 TIMING: 45072000 CPU: 61797.1, 0.00966524/step Wall: 61797.1, 0.00966524/step, 13.2306 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45072000 1904.0860 10556.6223 6855.1095 94.4016 -81295.8886 555.4195 0.0000 0.0000 24465.1700 -36865.0796 310.9066 -61330.2497 -36689.3921 311.1920 131.6487 159.3885 350203.9552 8.6820 8.8703 PRESSURE: 45072500 -352.86 39.987 -363.165 39.987 -395.866 -183.596 -363.165 -183.596 616.561 GPRESSURE: 45072500 -394.104 -95.4126 -383.093 259.89 -311.603 -95.1117 -423.659 -186.028 551.12 PRESSAVG: 45072500 34.3606 -14.3884 70.506 -14.3884 -28.9144 42.6959 70.506 42.6959 -12.6822 GPRESSAVG: 45072500 35.3143 -16.3497 71.4091 -12.2539 -28.7785 43.0398 69.2299 42.6759 -13.2694 TIMING: 45072500 CPU: 61801.9, 0.00967487/step Wall: 61801.9, 0.00967487/step, 13.2425 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45072500 1926.2535 10458.5032 6880.3551 89.7671 -81184.7494 571.4361 0.0000 0.0000 24376.2418 -36882.1926 309.7765 -61258.4344 -36699.9411 310.8403 -44.0549 -51.5290 351154.8208 -2.4120 -2.2445 LDB: ============= START OF LOAD BALANCING ============== 61808 LDB: ============== END OF LOAD BALANCING =============== 61808 LDB: =============== DONE WITH MIGRATION ================ 61808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61808.4 LDB: Largest compute 2528 load 0.043391 is 13.1% of average load 0.330020 LDB: Average compute 0.012426 is 3.8% of average load 0.330020 LDB: TIME 61808.4 LOAD: AVG 0.33002 MAX 0.355072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61808.4 LOAD: AVG 0.33002 MAX 0.355072 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61808.4 LOAD: AVG 0.33002 MAX 0.349274 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61808.4 LDB: =============== DONE WITH MIGRATION ================ 61808.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45073000 -711.889 -263.137 -84.015 -263.137 -448.772 -402.986 -84.015 -402.986 -503.517 GPRESSURE: 45073000 -608.085 -393.497 2.70298 -18.3652 -404.742 -292.308 -216.856 -487.336 -555.133 PRESSAVG: 45073000 46.878 38.3838 47.9113 38.3838 -25.3358 -35.8897 47.9113 -35.8897 -0.419304 GPRESSAVG: 45073000 47.0583 37.4035 49.4198 39.3223 -24.2836 -37.0768 47.1835 -37.7736 0.60141 TIMING: 45073000 CPU: 61806.8, 0.00975998/step Wall: 61806.8, 0.00975998/step, 13.3576 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45073000 1890.4198 10522.6234 6849.1235 106.3168 -81339.8217 519.6408 0.0000 0.0000 24360.2092 -37091.4882 309.5727 -61451.6974 -36918.2739 310.3998 -554.7259 -522.6532 350574.8244 7.0410 7.7921 PRESSURE: 45073500 91.5018 24.5746 266.238 24.5746 -105.501 13.6651 266.238 13.6651 -289.255 GPRESSURE: 45073500 19.0259 112.818 440.402 125.296 -14.4337 -111.069 176.045 -47.1041 -225.838 PRESSAVG: 45073500 51.0947 39.2501 1.58732 39.2501 -45.1132 -64.012 1.58732 -64.012 -39.206 GPRESSAVG: 45073500 51.2627 38.5918 0.1724 38.965 -44.4767 -63.0332 1.30289 -64.1565 -39.8255 TIMING: 45073500 CPU: 61811.7, 0.00979654/step Wall: 61811.7, 0.00979655/step, 13.4063 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45073500 1903.3384 10469.3452 6877.9357 96.9391 -81277.7774 424.7637 0.0000 0.0000 24254.3354 -37251.1199 308.2272 -61505.4553 -37074.0822 310.1650 -101.0847 -73.7486 348764.1607 -11.0748 -11.0132 PRESSURE: 45074000 295.133 -175.423 215.306 -175.423 -95.8102 -71.6473 215.306 -71.6473 26.6067 GPRESSURE: 45074000 176.885 -223.077 149.558 -263.665 -21.5714 22.0832 185.028 -85.9885 77.1745 PRESSAVG: 45074000 30.8391 28.2753 10.6459 28.2753 -3.68386 -49.4743 10.6459 -49.4743 -5.61411 GPRESSAVG: 45074000 33.6634 29.1263 11.4444 30.0377 -3.54469 -52.8405 10.6921 -47.7194 -4.82985 TIMING: 45074000 CPU: 61816.6, 0.00978885/step Wall: 61816.6, 0.00978885/step, 13.3944 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45074000 1857.4844 10531.6788 6894.8292 79.2101 -81356.1223 478.3139 0.0000 0.0000 24387.6679 -37126.9379 309.9217 -61514.6058 -36945.0620 310.6462 75.3098 77.4960 348823.4258 7.1804 8.4296 PRESSURE: 45074500 -211.296 -38.6171 -120.849 -38.6171 -123.268 298.987 -120.849 298.987 -281.878 GPRESSURE: 45074500 -119.047 -58.428 -88.2865 -17.1589 -147.425 264.186 -89.0222 381.876 -268.403 PRESSAVG: 45074500 -2.02204 15.2428 41.0627 15.2428 32.8199 -0.380481 41.0627 -0.380481 29.2208 GPRESSAVG: 45074500 -0.364207 16.3074 40.5912 15.8711 32.8818 0.0812936 40.1354 -0.0234254 30.0262 TIMING: 45074500 CPU: 61821.5, 0.00978065/step Wall: 61821.5, 0.00978065/step, 13.3818 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45074500 1950.1528 10566.9059 6884.0934 85.8934 -81564.8044 572.9513 0.0000 0.0000 24445.5128 -37059.2948 310.6568 -61504.8076 -36882.9317 310.8034 -205.4808 -178.2917 347865.1119 20.0062 20.8479 LDB: ============= START OF LOAD BALANCING ============== 61823.7 LDB: ============== END OF LOAD BALANCING =============== 61823.7 LDB: =============== DONE WITH MIGRATION ================ 61823.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61824.1 LDB: Largest compute 2528 load 0.043549 is 13.1% of average load 0.331695 LDB: Average compute 0.012582 is 3.8% of average load 0.331695 LDB: TIME 61824.1 LOAD: AVG 0.331695 MAX 0.366081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61824.1 LOAD: AVG 0.331695 MAX 0.366081 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61824.1 LOAD: AVG 0.331695 MAX 0.350294 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61824.1 LDB: =============== DONE WITH MIGRATION ================ 61824.1 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 188.545 -214.015 -21.2164 -214.015 22.8538 53.0309 -21.2164 53.0309 192.708 GPRESSURE: 45075000 166.783 -237.277 -59.7505 -324.707 -37.9377 121.878 -37.2097 53.0021 263.367 PRESSAVG: 45075000 31.9638 10.2494 14.0057 10.2494 8.9579 -1.05926 14.0058 -1.05926 -16.9166 GPRESSAVG: 45075000 31.7781 11.9395 11.1507 10.0183 8.96742 0.503674 15.8916 -3.96956 -17.7477 TIMING: 45075000 CPU: 61826.4, 0.0097963/step Wall: 61826.4, 0.0097963/step, 13.4019 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45075000 1925.9163 10397.5579 6854.1387 85.8683 -81546.6175 717.3249 0.0000 0.0000 24348.2640 -37217.5473 309.4209 -61565.8113 -37038.3504 310.3648 134.7022 130.7375 349972.3407 8.0017 7.6659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45075000 PRESSURE: 45075500 87.6183 242.053 -89.8147 242.053 119.64 138.762 -89.8147 138.762 242.491 GPRESSURE: 45075500 -176.766 124.604 -172.398 134.883 337.202 244.797 -249.106 132.312 300.311 PRESSAVG: 45075500 76.7232 -19.5604 24.3667 -19.5604 -45.7109 -45.8672 24.3667 -45.8672 -2.77772 GPRESSAVG: 45075500 75.0307 -19.5746 24.0938 -19.0329 -44.9517 -48.2458 25.363 -44.0764 -4.80242 TIMING: 45075500 CPU: 61831.2, 0.00972065/step Wall: 61831.2, 0.00972065/step, 13.297 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45075500 1916.6241 10458.2784 6874.0400 90.6392 -81401.5630 596.5526 0.0000 0.0000 24416.4987 -37048.9301 310.2880 -61465.4287 -36867.0347 310.4421 149.9162 153.5825 350068.3230 9.4115 8.4255 PRESSURE: 45076000 114.519 184.213 -137.938 184.213 58.9308 -257.54 -137.938 -257.54 -113.192 GPRESSURE: 45076000 146.068 218.842 -98.7298 128.362 37.241 -247.266 -176.545 -164.041 -114.919 PRESSAVG: 45076000 6.6879 13.9578 16.0481 13.9578 25.3945 -46.3241 16.0481 -46.3241 -30.8806 GPRESSAVG: 45076000 5.83226 11.3662 17.0872 13.8457 22.9047 -45.3682 16.5305 -48.1254 -31.5153 TIMING: 45076000 CPU: 61836.1, 0.00970224/step Wall: 61836.1, 0.00970224/step, 13.2705 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45076000 1902.4553 10548.7229 6865.8968 86.8088 -81273.5557 377.4328 0.0000 0.0000 24211.2461 -37280.9930 307.6797 -61492.2391 -37107.8564 310.3675 20.0861 22.7966 349341.7752 0.4006 -0.9261 LDB: ============= START OF LOAD BALANCING ============== 61839.3 LDB: ============== END OF LOAD BALANCING =============== 61839.3 LDB: =============== DONE WITH MIGRATION ================ 61839.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61839.7 LDB: Largest compute 91 load 0.042775 is 13.0% of average load 0.329807 LDB: Average compute 0.012453 is 3.8% of average load 0.329807 LDB: TIME 61839.7 LOAD: AVG 0.329807 MAX 0.3534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61839.7 LOAD: AVG 0.329807 MAX 0.3534 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61839.7 LOAD: AVG 0.329807 MAX 0.348564 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61839.7 LDB: =============== DONE WITH MIGRATION ================ 61839.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45076500 -224.924 95.1688 -45.3494 95.1688 97.1678 -134.149 -45.3494 -134.149 -38.015 GPRESSURE: 45076500 -25.9329 178.832 33.9761 296.338 113.42 -44.7172 35.9307 -144.445 -92.0717 PRESSAVG: 45076500 42.4929 6.05734 34.3656 6.05734 44.9826 14.7916 34.3656 14.7916 -5.94231 GPRESSAVG: 45076500 41.8605 6.84827 33.89 6.01298 43.8034 14.3432 34.5209 15.8915 -5.97119 TIMING: 45076500 CPU: 61841, 0.00973626/step Wall: 61841, 0.00973626/step, 13.3157 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45076500 1875.6986 10427.1243 6843.9424 84.1589 -81437.1965 498.8298 0.0000 0.0000 24315.8332 -37391.6092 309.0088 -61707.4425 -37205.5086 309.5829 -55.2571 -1.5282 349104.5898 27.1777 26.5642 PRESSURE: 45077000 371.812 208.134 -226.226 208.134 147.106 81.6454 -226.226 81.6454 -19.4559 GPRESSURE: 45077000 291.265 183.383 -252.001 214.375 274.043 -78.3142 100.432 35.0605 41.6956 PRESSAVG: 45077000 -19.9224 -21.9768 8.21776 -21.9768 -21.3245 -48.1222 8.21776 -48.1222 -5.40376 GPRESSAVG: 45077000 -20.623 -21.419 9.6413 -21.835 -20.8678 -49.4065 7.89542 -48.1638 -5.75344 TIMING: 45077000 CPU: 61845.8, 0.00961551/step Wall: 61845.8, 0.00961551/step, 13.1492 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45077000 1939.0944 10531.2360 6868.7072 87.5092 -81550.6488 663.8042 0.0000 0.0000 24165.9860 -37294.3119 307.1045 -61460.2980 -37129.9620 308.7418 166.4872 202.3346 349149.0770 -15.5502 -15.7481 PRESSURE: 45077500 691.892 -217.36 -9.74904 -217.36 258.844 -212.882 -9.74904 -212.882 319.502 GPRESSURE: 45077500 630.357 -151.678 -120.588 -230.529 399.498 -187.453 -109.296 -391.248 301.398 PRESSAVG: 45077500 -8.91371 -26.738 0.907195 -26.738 8.94389 18.9635 0.907195 18.9635 -4.83579 GPRESSAVG: 45077500 -9.35889 -27.7028 -0.490089 -27.4934 8.45361 21.6209 -1.06603 19.2666 -4.81794 TIMING: 45077500 CPU: 61850.6, 0.00969403/step Wall: 61850.6, 0.00969403/step, 13.2552 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45077500 1867.7909 10473.4535 6856.1441 89.0733 -81479.2525 653.0737 0.0000 0.0000 24549.2033 -36990.5136 311.9745 -61539.7169 -36815.8410 310.0616 423.4124 443.7507 348835.8225 -1.6019 -1.9077 LDB: ============= START OF LOAD BALANCING ============== 61854.7 LDB: ============== END OF LOAD BALANCING =============== 61854.7 LDB: =============== DONE WITH MIGRATION ================ 61854.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61855.1 LDB: Largest compute 2528 load 0.042418 is 12.8% of average load 0.330295 LDB: Average compute 0.012493 is 3.8% of average load 0.330295 LDB: TIME 61855.1 LOAD: AVG 0.330295 MAX 0.355045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61855.1 LOAD: AVG 0.330295 MAX 0.355045 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61855.1 LOAD: AVG 0.330295 MAX 0.349263 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61855.1 LDB: =============== DONE WITH MIGRATION ================ 61855.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45078000 232.848 19.6885 -73.2175 19.6885 89.6094 -69.1872 -73.2175 -69.1872 -479.494 GPRESSURE: 45078000 259.235 58.1489 -19.1741 95.3349 0.924742 -130.804 -118.666 66.6624 -330.736 PRESSAVG: 45078000 75.8507 51.3311 -14.4863 51.3311 -34.1384 -38.4595 -14.4863 -38.4595 16.5211 GPRESSAVG: 45078000 76.9263 50.8421 -14.2028 52.2665 -36.0001 -38.2326 -14.1813 -36.9509 17.0704 TIMING: 45078000 CPU: 61855.4, 0.00966631/step Wall: 61855.4, 0.00966631/step, 13.216 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45078000 1871.2223 10519.8624 6869.7408 79.5395 -81275.9192 480.6088 0.0000 0.0000 24525.2137 -36929.7317 311.6696 -61454.9454 -36755.4011 310.9359 -52.3455 -23.5255 348957.5284 19.4111 19.3322 PRESSURE: 45078500 -254.888 293.358 -109.238 293.358 -211.193 -366.66 -109.238 -366.66 -291.885 GPRESSURE: 45078500 -159.934 107.749 -88.6874 205.435 -259.845 -176.208 -27.7757 -339.767 -223.601 PRESSAVG: 45078500 15.5221 29.4004 16.0535 29.4004 29.2813 -46.9239 16.0535 -46.9239 -10.0709 GPRESSAVG: 45078500 16.6224 29.6297 15.4105 28.4187 28.6376 -45.348 15.6143 -46.7577 -10.6124 TIMING: 45078500 CPU: 61860.3, 0.00965094/step Wall: 61860.3, 0.00965094/step, 13.1936 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45078500 1952.8791 10402.2363 6871.4860 88.0632 -81400.4307 488.8435 0.0000 0.0000 24583.7349 -37013.1878 312.4133 -61596.9227 -36839.4810 310.8757 -252.6553 -214.4597 349178.2209 11.5775 11.5492 PRESSURE: 45079000 -304.449 65.9643 -163.378 65.9643 -349.076 177.403 -163.378 177.403 245.659 GPRESSURE: 45079000 -260.032 -36.7288 -349.158 107.104 -353.009 97.973 26.8751 297.211 244.42 PRESSAVG: 45079000 78.5577 27.7297 39.2927 27.7297 -35.6057 10.2538 39.2927 10.2538 -3.6656 GPRESSAVG: 45079000 79.7084 28.2664 37.8908 28.6726 -37.1146 8.50338 39.9812 11.3884 -3.16041 TIMING: 45079000 CPU: 61865.1, 0.00965279/step Wall: 61865.1, 0.00965279/step, 13.1948 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45079000 1857.9826 10558.9625 6841.2648 94.2983 -80935.2547 332.1232 0.0000 0.0000 24389.6832 -36860.9401 309.9473 -61250.6233 -36689.9665 311.4565 -135.9554 -122.8737 351116.7067 13.0954 13.1445 LDB: ============= START OF LOAD BALANCING ============== 61870.2 LDB: ============== END OF LOAD BALANCING =============== 61870.2 LDB: =============== DONE WITH MIGRATION ================ 61870.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61870.6 LDB: Largest compute 107 load 0.041732 is 12.7% of average load 0.328954 LDB: Average compute 0.012467 is 3.8% of average load 0.328954 LDB: TIME 61870.6 LOAD: AVG 0.328954 MAX 0.353552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61870.6 LOAD: AVG 0.328954 MAX 0.353552 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61870.6 LOAD: AVG 0.328954 MAX 0.348309 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61870.6 LDB: =============== DONE WITH MIGRATION ================ 61870.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45079500 512.67 135.991 -247.186 135.991 347.532 -132.353 -247.186 -132.353 539.913 GPRESSURE: 45079500 496.147 220.248 -285.747 292.497 466.08 -90.1882 -193.447 -223.606 470.854 PRESSAVG: 45079500 72.7177 9.32916 -13.8813 9.32916 -79.2405 -22.3489 -13.8813 -22.3489 -16.217 GPRESSAVG: 45079500 72.2572 9.05116 -13.9544 9.26516 -78.8691 -22.1656 -13.2255 -19.9979 -15.4042 TIMING: 45079500 CPU: 61870, 0.00972237/step Wall: 61870, 0.00972237/step, 13.2886 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45079500 1832.1546 10489.1365 6819.3898 89.5054 -81393.1068 783.8749 0.0000 0.0000 24231.5192 -37147.5265 307.9373 -61379.0457 -36975.5913 310.6659 466.7052 477.6933 350702.2410 -7.5800 -7.3387 WRITING COORDINATES TO DCD FILE AT STEP 45080000 WRITING COORDINATES TO RESTART FILE AT STEP 45080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45080000 67.7347 75.5639 121.559 75.5639 204.243 -32.6593 121.559 -32.6593 -425.58 GPRESSURE: 45080000 5.39393 -70.7597 165.077 259.711 253.501 -114.382 56.4779 -72.1551 -374.061 PRESSAVG: 45080000 67.7049 -16.093 38.3315 -16.093 -5.18687 37.843 38.3315 37.843 -23.9037 GPRESSAVG: 45080000 68.3689 -14.6016 40.761 -17.4045 -5.16896 37.5589 38.5808 37.6729 -25.8401 TIMING: 45080000 CPU: 61874.8, 0.00966352/step Wall: 61874.8, 0.00966352/step, 13.2068 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45080000 1875.9268 10657.0449 6858.9698 89.8001 -81530.1142 621.6548 0.0000 0.0000 24455.6540 -36971.0638 310.7856 -61426.7178 -36792.6677 310.5961 -51.2007 -38.3887 351006.7626 12.8714 12.4533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45080000 PRESSURE: 45080500 -137.62 184.758 222.565 184.758 89.4406 -158.564 222.565 -158.564 694.474 GPRESSURE: 45080500 -131.839 286.293 189.636 126.298 129.178 -1.57681 170.239 -203.094 738.503 PRESSAVG: 45080500 -13.0479 -23.2274 -6.908 -23.2274 -37.0596 66.9782 -6.908 66.9782 29.1532 GPRESSAVG: 45080500 -11.94 -25.7204 -7.88942 -21.6119 -35.8844 68.1738 -7.6724 67.7062 27.5001 TIMING: 45080500 CPU: 61879.6, 0.00966692/step Wall: 61879.6, 0.00966692/step, 13.2101 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45080500 1850.7586 10523.1410 6814.9463 95.0122 -81397.2226 616.4920 0.0000 0.0000 24508.0668 -36988.8057 311.4517 -61496.8725 -36812.7973 311.4900 215.4316 245.2809 350894.6036 -6.9847 -6.7748 LDB: ============= START OF LOAD BALANCING ============== 61885.7 LDB: ============== END OF LOAD BALANCING =============== 61885.7 LDB: =============== DONE WITH MIGRATION ================ 61885.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61886.1 LDB: Largest compute 2528 load 0.043336 is 13.1% of average load 0.329556 LDB: Average compute 0.012455 is 3.8% of average load 0.329556 LDB: TIME 61886.1 LOAD: AVG 0.329556 MAX 0.352009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61886.1 LOAD: AVG 0.329556 MAX 0.352009 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61886.1 LOAD: AVG 0.329556 MAX 0.348815 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61886.1 LDB: =============== DONE WITH MIGRATION ================ 61886.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45081000 298.564 199.254 -266.74 199.254 -83.6072 -8.6554 -266.74 -8.6554 54.7858 GPRESSURE: 45081000 383.337 21.5116 -380.766 213.254 -163.838 -89.5539 -214.865 -65.4489 149.405 PRESSAVG: 45081000 68.0371 -7.50118 -29.2444 -7.50118 -10.292 33.9118 -29.2444 33.9118 20.5752 GPRESSAVG: 45081000 69.6293 -7.80372 -29.3547 -9.35311 -11.655 30.8887 -26.3825 33.1559 20.2194 TIMING: 45081000 CPU: 61884.5, 0.0097658/step Wall: 61884.5, 0.0097658/step, 13.3439 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45081000 1916.6243 10359.2905 6869.9576 88.4204 -81606.6388 797.6288 0.0000 0.0000 24473.1220 -37101.5951 311.0076 -61574.7171 -36930.6655 310.4409 89.9142 122.9676 350185.5410 26.1068 26.0646 PRESSURE: 45081500 -94.7574 -95.034 378.587 -95.034 96.3485 178.221 378.587 178.221 -124.084 GPRESSURE: 45081500 -32.2661 -0.821708 389.175 -81.4192 102.74 1.76873 17.7359 170.549 -133.739 PRESSAVG: 45081500 52.7589 41.2878 3.04932 41.2878 -45.1433 -3.54129 3.04932 -3.54129 17.9935 GPRESSAVG: 45081500 52.9963 41.3182 3.12821 44.0626 -42.8659 -3.02065 2.81337 -3.92679 17.9895 TIMING: 45081500 CPU: 61889.3, 0.00966741/step Wall: 61889.3, 0.00966741/step, 13.2081 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45081500 1933.7478 10409.2317 6971.1377 89.9534 -81572.8003 697.7504 0.0000 0.0000 24604.8763 -36866.1030 312.6820 -61470.9793 -36679.0872 309.4575 -40.8308 -21.0884 349157.2261 8.5364 9.3733 PRESSURE: 45082000 251.621 54.1697 -176.154 54.1697 -10.5311 158.714 -176.154 158.714 -323.729 GPRESSURE: 45082000 176.598 -116.639 -205.889 147.498 99.8765 89.9912 105.13 74.088 -376.298 PRESSAVG: 45082000 34.9192 -23.0609 -54.4744 -23.0609 28.9525 -63.4237 -54.4744 -63.4237 -39.2034 GPRESSAVG: 45082000 34.0279 -21.7691 -54.6648 -24.1475 29.2739 -63.0906 -52.9454 -67.1057 -40.4971 TIMING: 45082000 CPU: 61894.2, 0.00970976/step Wall: 61894.2, 0.00970976/step, 13.2646 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45082000 1868.2469 10428.2593 6878.7732 95.8800 -81445.6361 651.9868 0.0000 0.0000 24379.9992 -37142.4907 309.8242 -61522.4899 -36967.6815 310.3825 -27.5463 -33.2744 350795.6830 8.2228 7.6016 PRESSURE: 45082500 -276.354 148.241 -76.2123 148.241 -220.987 -34.6942 -76.2123 -34.6942 -335.106 GPRESSURE: 45082500 -276.054 177.618 -107.412 277.07 -263.744 -8.76602 85.9706 -28.4936 -268.172 PRESSAVG: 45082500 -23.8751 -12.7851 -57.0352 -12.7851 8.49863 -45.298 -57.0352 -45.298 13.7612 GPRESSAVG: 45082500 -22.8527 -12.453 -57.1793 -14.0783 7.47921 -44.5037 -58.2129 -43.9956 14.6659 TIMING: 45082500 CPU: 61899, 0.00969233/step Wall: 61899, 0.00969233/step, 13.2395 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45082500 1871.5616 10392.4238 6900.4704 98.3518 -81344.5561 442.3091 0.0000 0.0000 24364.8511 -37274.5883 309.6317 -61639.4393 -37088.9487 309.3733 -277.4824 -269.3231 350306.0540 -0.5384 -0.2359 LDB: ============= START OF LOAD BALANCING ============== 61901.2 LDB: ============== END OF LOAD BALANCING =============== 61901.2 LDB: =============== DONE WITH MIGRATION ================ 61901.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61901.6 LDB: Largest compute 2503 load 0.042284 is 12.8% of average load 0.330952 LDB: Average compute 0.012457 is 3.8% of average load 0.330952 LDB: TIME 61901.6 LOAD: AVG 0.330952 MAX 0.35318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61901.6 LOAD: AVG 0.330952 MAX 0.35318 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61901.6 LOAD: AVG 0.330952 MAX 0.350608 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61901.6 LDB: =============== DONE WITH MIGRATION ================ 61901.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45083000 -332.773 269.789 -161.424 269.789 -656.007 -188.689 -161.424 -188.689 -418.405 GPRESSURE: 45083000 -441.168 290.559 -152.76 209.355 -588.295 -245.654 -3.29269 -191.96 -377.135 PRESSAVG: 45083000 1.34922 -8.24678 -40.9361 -8.24678 -25.4604 -19.3696 -40.9361 -19.3696 -7.41535 GPRESSAVG: 45083000 0.442242 -8.48863 -43.4198 -8.88801 -22.1417 -18.2109 -41.9674 -19.3471 -9.17736 TIMING: 45083000 CPU: 61903.9, 0.00966811/step Wall: 61903.9, 0.00966811/step, 13.205 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45083000 1881.0246 10464.2988 6868.1618 93.3868 -81420.0140 516.6373 0.0000 0.0000 24429.6737 -37166.8309 310.4555 -61596.5047 -36983.1517 309.8506 -469.0616 -468.8660 350102.1297 -10.5088 -10.2923 PRESSURE: 45083500 221.02 361.364 581.65 361.364 -12.1486 67.9929 581.65 67.9929 223.055 GPRESSURE: 45083500 182.392 349.207 551.793 133.512 47.4658 -99.3292 315.549 93.7653 372.94 PRESSAVG: 45083500 -7.92554 -30.6413 -26.8252 -30.6413 -27.4609 11.4931 -26.8252 11.4931 -4.41401 GPRESSAVG: 45083500 -8.204 -29.8518 -24.4598 -32.6635 -28.6642 9.34335 -26.614 10.0631 -2.21515 TIMING: 45083500 CPU: 61908.7, 0.00966234/step Wall: 61908.7, 0.00966234/step, 13.1958 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45083500 1879.2066 10496.3472 6850.6851 91.5641 -81252.8100 390.5685 0.0000 0.0000 24232.8948 -37311.5438 307.9548 -61544.4386 -37128.5526 310.4923 143.9756 200.9324 349340.7617 -13.2668 -13.0278 PRESSURE: 45084000 -53.8247 -53.025 -360.314 -53.025 -147.273 -327.447 -360.314 -327.447 -537.61 GPRESSURE: 45084000 -15.991 -29.2104 -516.74 20.284 -113.144 -384.902 -303.246 -180.379 -527.232 PRESSAVG: 45084000 -4.64453 10.296 -38.3536 10.296 0.589002 -28.5709 -38.3536 -28.5709 22.6416 GPRESSAVG: 45084000 -5.00811 8.52793 -38.6663 10.7044 1.6171 -28.0807 -36.956 -27.8254 21.973 TIMING: 45084000 CPU: 61913.5, 0.00954947/step Wall: 61913.5, 0.00954947/step, 13.0403 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45084000 1873.7764 10442.9777 6831.2576 102.3690 -81686.8588 696.2167 0.0000 0.0000 24330.1498 -37410.1115 309.1907 -61740.2613 -37237.1187 308.8237 -246.2359 -218.7892 348818.3635 6.1954 6.1940 LDB: ============= START OF LOAD BALANCING ============== 61916.6 LDB: ============== END OF LOAD BALANCING =============== 61916.6 LDB: =============== DONE WITH MIGRATION ================ 61916.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61917 LDB: Largest compute 2503 load 0.043239 is 13.1% of average load 0.331031 LDB: Average compute 0.012535 is 3.8% of average load 0.331031 LDB: TIME 61917 LOAD: AVG 0.331031 MAX 0.356882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61917 LOAD: AVG 0.331031 MAX 0.356882 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61917 LOAD: AVG 0.331031 MAX 0.349542 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61917 LDB: =============== DONE WITH MIGRATION ================ 61917 Info: useSync: 1 useProxySync: 0 PRESSURE: 45084500 -355.981 -164.249 -338.33 -164.249 -645.809 64.8434 -338.33 64.8434 -983.502 GPRESSURE: 45084500 -431.027 -279.974 -239.088 -160.668 -549.565 138.138 -267.06 -4.07599 -917.991 PRESSAVG: 45084500 61.89 8.04593 -30.3956 8.04593 -33.3669 -60.557 -30.3956 -60.557 19.493 GPRESSAVG: 45084500 59.8875 8.42823 -31.1369 7.71283 -33.8842 -58.496 -29.8068 -62.3235 19.2479 TIMING: 45084500 CPU: 61918.3, 0.00971244/step Wall: 61918.3, 0.00971244/step, 13.2615 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45084500 1933.9404 10502.5884 6819.0177 97.8050 -81265.2963 369.5725 0.0000 0.0000 24323.2475 -37219.1248 309.1030 -61542.3723 -37040.3139 309.0819 -661.7639 -632.8610 349813.9421 16.0054 15.0837 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 19.5219 -173.082 156.934 -173.082 133.223 -134.234 156.934 -134.234 416.578 GPRESSURE: 45085000 144.486 -225.633 92.8893 -99.6173 157.57 -9.00546 7.30354 -383.509 451.893 PRESSAVG: 45085000 14.7928 13.0651 0.65851 13.0651 28.8025 4.85095 0.65851 4.85095 -14.763 GPRESSAVG: 45085000 16.2206 10.3783 -1.75213 14.075 28.9898 3.82918 0.990569 4.92478 -15.3823 TIMING: 45085000 CPU: 61923.2, 0.00966729/step Wall: 61923.2, 0.00966729/step, 13.1985 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45085000 1938.0662 10437.3041 6857.7521 84.0197 -81516.5951 625.5957 0.0000 0.0000 24139.1923 -37434.6651 306.7640 -61573.8574 -37267.8138 309.6998 189.7743 251.3164 350542.6789 9.6108 9.9427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45085000 PRESSURE: 45085500 131.457 157.433 -101.098 157.433 -373.496 53.827 -101.098 53.827 660.339 GPRESSURE: 45085500 0.880008 248.342 146.378 164.608 -176.257 96.0541 3.64409 -96.9143 667.071 PRESSAVG: 45085500 3.51803 -0.694787 -0.409102 -0.694787 -1.52918 16.061 -0.409102 16.061 -0.113314 GPRESSAVG: 45085500 3.92772 -0.412842 1.04107 0.158203 0.943209 16.3885 -0.810976 17.2835 -0.599376 TIMING: 45085500 CPU: 61928, 0.00961392/step Wall: 61928, 0.00961392/step, 13.1243 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45085500 1893.6008 10385.6138 6852.1323 85.4699 -81503.8404 561.8908 0.0000 0.0000 24294.4765 -37430.6562 308.7374 -61725.1327 -37253.2358 309.1112 139.4335 163.8978 349561.7413 0.6252 1.4239 LDB: ============= START OF LOAD BALANCING ============== 61932.1 LDB: ============== END OF LOAD BALANCING =============== 61932.1 LDB: =============== DONE WITH MIGRATION ================ 61932.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61932.5 LDB: Largest compute 2806 load 0.044629 is 13.5% of average load 0.330543 LDB: Average compute 0.012517 is 3.8% of average load 0.330543 LDB: TIME 61932.5 LOAD: AVG 0.330543 MAX 0.363824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61932.5 LOAD: AVG 0.330543 MAX 0.363824 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61932.5 LOAD: AVG 0.330543 MAX 0.349344 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61932.5 LDB: =============== DONE WITH MIGRATION ================ 61932.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45086000 -26.0943 161.322 198.734 161.322 407.691 112.564 198.734 112.564 277.667 GPRESSURE: 45086000 102.408 247.37 239.629 202.944 466.689 222.213 199.673 -125.19 230.551 PRESSAVG: 45086000 -67.5241 -6.29292 19.6992 -6.29292 55.615 -6.12055 19.6992 -6.12055 -4.6993 GPRESSAVG: 45086000 -66.3637 -5.95631 18.2944 -6.3599 55.6323 -6.04082 20.8367 -6.56759 -3.6843 TIMING: 45086000 CPU: 61932.8, 0.00966876/step Wall: 61932.8, 0.00966876/step, 13.1979 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45086000 1921.9293 10411.9489 6830.2081 88.4278 -81649.3545 898.9186 0.0000 0.0000 24563.7289 -36934.1929 312.1591 -61497.9218 -36752.8840 310.7343 219.7548 266.5494 349340.7302 -5.5361 -4.8052 PRESSURE: 45086500 88.8489 -232.126 4.83372 -232.126 341.446 116.498 4.83372 116.498 -266.332 GPRESSURE: 45086500 252.723 -160.771 185.032 -344.866 241.423 83.4327 -127.973 232.69 -318.194 PRESSAVG: 45086500 -54.8631 -4.03364 8.31337 -4.03364 -13.6716 3.38382 8.31337 3.38382 8.17303 GPRESSAVG: 45086500 -57.0684 -4.39946 7.93535 -5.25064 -15.1483 2.7494 9.97242 4.65917 9.27695 TIMING: 45086500 CPU: 61937.7, 0.00971835/step Wall: 61937.7, 0.00971835/step, 13.2642 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45086500 1997.9370 10425.5697 6883.9115 88.2340 -81574.0204 829.6637 0.0000 0.0000 24556.5313 -36792.1732 312.0676 -61348.7045 -36620.2343 310.5738 54.6545 58.6507 350292.3596 -20.1205 -20.9799 PRESSURE: 45087000 -119.151 -44.7645 190.27 -44.7645 -545.593 207.729 190.27 207.729 -152.52 GPRESSURE: 45087000 -203.264 -64.916 146.355 -34.8393 -425.744 259.344 225.656 86.6082 -91.7289 PRESSAVG: 45087000 15.4435 -37.238 14.1953 -37.238 13.8065 -30.9513 14.1953 -30.9513 15.84 GPRESSAVG: 45087000 16.7726 -37.7059 15.9541 -36.7393 13.3431 -29.5711 13.2294 -30.8342 15.28 TIMING: 45087000 CPU: 61942.5, 0.00969944/step Wall: 61942.5, 0.00969944/step, 13.237 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45087000 1916.3894 10524.6217 6918.8165 95.4833 -81213.1132 396.9029 0.0000 0.0000 24545.1291 -36815.7703 311.9227 -61360.8993 -36654.8489 311.2736 -272.4213 -240.2457 349441.8183 15.0300 15.1319 LDB: ============= START OF LOAD BALANCING ============== 61947.6 LDB: ============== END OF LOAD BALANCING =============== 61947.6 LDB: =============== DONE WITH MIGRATION ================ 61947.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61948 LDB: Largest compute 107 load 0.045583 is 13.8% of average load 0.329462 LDB: Average compute 0.012471 is 3.8% of average load 0.329462 LDB: TIME 61948 LOAD: AVG 0.329462 MAX 0.350199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61948 LOAD: AVG 0.329462 MAX 0.350199 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61948 LOAD: AVG 0.329462 MAX 0.346945 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61948 LDB: =============== DONE WITH MIGRATION ================ 61948 Info: useSync: 1 useProxySync: 0 PRESSURE: 45087500 -403.426 362.322 328.69 362.322 -340.419 410.331 328.69 410.331 -284.429 GPRESSURE: 45087500 -269.356 143.61 272.899 324.741 -370.402 313.112 159.38 364.656 -340.768 PRESSAVG: 45087500 13.7029 31.5377 45.9271 31.5377 8.68347 31.5488 45.9271 31.5488 37.4985 GPRESSAVG: 45087500 12.6512 31.0847 44.7248 31.5815 9.36647 30.048 42.8454 34.7325 36.7412 TIMING: 45087500 CPU: 61947.4, 0.00975544/step Wall: 61947.4, 0.00975544/step, 13.3121 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45087500 1889.4248 10501.9760 6884.3839 90.8169 -81223.8342 557.9281 0.0000 0.0000 24456.5302 -36842.7742 310.7968 -61299.3044 -36658.3020 311.3436 -342.7581 -326.8421 350480.0962 19.9616 19.5863 PRESSURE: 45088000 -190.592 8.72604 -186.457 8.72604 138.993 -282.299 -186.457 -282.299 593.944 GPRESSURE: 45088000 -92.387 -34.5159 -363.84 37.9518 136.769 -264.745 -246.293 -116.402 568.046 PRESSAVG: 45088000 -36.2357 -29.2285 -21.87 -29.2285 64.3867 -24.9885 -21.87 -24.9885 -4.18579 GPRESSAVG: 45088000 -33.7202 -27.9162 -21.0422 -29.3253 61.6625 -23.8262 -20.5007 -25.5212 -3.64931 TIMING: 45088000 CPU: 61952.2, 0.0096765/step Wall: 61952.2, 0.0096765/step, 13.2031 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45088000 1866.9304 10458.2760 6861.2850 89.0929 -81301.1266 527.6311 0.0000 0.0000 24477.2815 -37020.6298 311.0605 -61497.9113 -36842.9811 311.0651 180.7816 204.1430 349859.0240 7.9884 8.0977 PRESSURE: 45088500 -96.9473 0.713047 -62.3024 0.713047 -1.61393 -78.4727 -62.3024 -78.4727 527.433 GPRESSURE: 45088500 -51.4027 -129.067 -22.0688 -34.936 36.1912 -102.861 44.6772 -45.9068 530.67 PRESSAVG: 45088500 -22.8036 -31.0809 -13.159 -31.0809 -13.6612 -19.3803 -13.159 -19.3803 24.4261 GPRESSAVG: 45088500 -23.3124 -31.7669 -13.7821 -31.2454 -12.7947 -19.4327 -13.1531 -18.1723 22.7801 TIMING: 45088500 CPU: 61957.1, 0.00972903/step Wall: 61957.1, 0.00972903/step, 13.2734 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45088500 1849.4320 10531.9049 6764.0292 84.5978 -81049.9569 634.0033 0.0000 0.0000 24359.2345 -36826.7552 309.5603 -61185.9897 -36644.8363 311.2743 142.9572 171.8195 350801.4074 -4.0129 -4.4423 LDB: ============= START OF LOAD BALANCING ============== 61963.2 LDB: ============== END OF LOAD BALANCING =============== 61963.2 LDB: =============== DONE WITH MIGRATION ================ 61963.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61963.6 LDB: Largest compute 2615 load 0.042045 is 12.8% of average load 0.328314 LDB: Average compute 0.012452 is 3.8% of average load 0.328314 LDB: TIME 61963.6 LOAD: AVG 0.328314 MAX 0.352718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61963.6 LOAD: AVG 0.328314 MAX 0.352718 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61963.6 LOAD: AVG 0.328314 MAX 0.347771 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61963.6 LDB: =============== DONE WITH MIGRATION ================ 61963.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45089000 52.0748 -21.5178 -27.1429 -21.5178 63.742 -15.2638 -27.1429 -15.2638 33.8414 GPRESSURE: 45089000 -18.7976 -72.5094 -76.374 69.8903 174.914 -93.0125 109.514 51.1322 34.0528 PRESSAVG: 45089000 -17.4067 -55.969 -18.544 -55.969 -13.8313 -20.1719 -18.544 -20.1719 -1.47585 GPRESSAVG: 45089000 -16.5398 -56.4867 -17.3339 -55.9638 -13.6758 -20.8777 -19.1295 -18.7497 -0.724763 TIMING: 45089000 CPU: 61962, 0.00974132/step Wall: 61962, 0.00974132/step, 13.2888 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45089000 1892.7029 10536.1368 6846.8012 78.8864 -80922.6460 575.7280 0.0000 0.0000 24478.0906 -36514.3000 311.0708 -60992.3906 -36343.0413 312.4216 49.8861 63.3899 352543.9438 -10.9046 -10.3135 PRESSURE: 45089500 -332.167 -62.2145 -90.7678 -62.2145 -385.607 -104.437 -90.7678 -104.437 312.095 GPRESSURE: 45089500 -314.421 -115.626 -38.5669 -85.6163 -304.647 -57.1195 17.2831 -71.8641 260.102 PRESSAVG: 45089500 -11.948 -32.6438 -2.29752 -32.6438 -36.4039 -7.72131 -2.29752 -7.72131 -11.8508 GPRESSAVG: 45089500 -12.9159 -32.6227 -2.57125 -33.9901 -37.1026 -7.32957 -3.30369 -6.87091 -13.2888 TIMING: 45089500 CPU: 61966.8, 0.00972241/step Wall: 61966.8, 0.00972241/step, 13.2616 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45089500 1927.6585 10464.3614 6825.1772 84.5158 -81226.1364 689.5247 0.0000 0.0000 24351.1751 -36883.7237 309.4579 -61234.8988 -36704.5661 311.2355 -135.2264 -119.6554 349759.3815 -20.0675 -21.1024 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 570.532 157.216 -14.9572 157.216 400.861 153.37 -14.9572 153.37 -155.372 GPRESSURE: 45090000 732.257 32.5172 75.5038 400.474 298.637 233.861 64.4585 273.944 -92.2586 PRESSAVG: 45090000 -13.9141 13.7866 -71.4074 13.7866 -18.1866 -10.6614 -71.4074 -10.6614 19.4809 GPRESSAVG: 45090000 -13.4281 14.0904 -70.8997 15.1486 -18.4013 -10.1625 -71.9603 -11.302 19.6749 TIMING: 45090000 CPU: 61971.7, 0.00970498/step Wall: 61971.7, 0.00970498/step, 13.2365 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45090000 1897.6829 10633.7305 6881.1081 96.3318 -81241.4618 521.0016 0.0000 0.0000 24263.4017 -36948.2052 308.3425 -61211.6069 -36768.1665 310.6598 272.0070 312.8783 350062.6703 -4.2066 -4.0515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45090000 PRESSURE: 45090500 64.825 -263.204 71.45 -263.204 -54.8868 -326.609 71.45 -326.609 193.955 GPRESSURE: 45090500 28.1327 -280.96 -14.3562 -194.254 -57.617 -368.376 76.3942 -50.7469 362.265 PRESSAVG: 45090500 31.234 -59.1211 -30.0412 -59.1211 1.4623 39.6598 -30.0412 39.6598 19.9605 GPRESSAVG: 45090500 31.6146 -57.4887 -30.1839 -60.0635 3.98342 39.1493 -30.5286 41.4028 20.3906 TIMING: 45090500 CPU: 61976.5, 0.00968944/step Wall: 61976.5, 0.00968943/step, 13.214 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45090500 1875.2331 10397.0316 6843.5122 93.6529 -81294.8725 543.6737 0.0000 0.0000 24370.3448 -37171.4242 309.7015 -61541.7691 -36993.0445 311.0941 67.9644 110.9268 348950.8621 17.5523 18.6629 LDB: ============= START OF LOAD BALANCING ============== 61978.7 LDB: ============== END OF LOAD BALANCING =============== 61978.7 LDB: =============== DONE WITH MIGRATION ================ 61978.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61979.1 LDB: Largest compute 2503 load 0.041935 is 12.7% of average load 0.330823 LDB: Average compute 0.012513 is 3.8% of average load 0.330823 LDB: TIME 61979.1 LOAD: AVG 0.330823 MAX 0.355931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61979.1 LOAD: AVG 0.330823 MAX 0.355931 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61979.1 LOAD: AVG 0.330823 MAX 0.34979 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61979.1 LDB: =============== DONE WITH MIGRATION ================ 61979.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45091000 377.696 165.317 -169.021 165.317 -262.217 268.362 -169.021 268.362 193.562 GPRESSURE: 45091000 426.099 128.87 -87.0249 231.346 -191.158 397.955 -229.849 325.886 123.572 PRESSAVG: 45091000 28.9491 13.8691 -13.2895 13.8691 -50.9693 83.4911 -13.2895 83.4911 -55.4848 GPRESSAVG: 45091000 28.9296 12.6412 -12.9272 13.6524 -51.5337 82.7104 -13.8768 83.7687 -56.2716 TIMING: 45091000 CPU: 61981.4, 0.00971479/step Wall: 61981.4, 0.00971479/step, 13.2472 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45091000 1954.7033 10416.4670 6856.5786 84.0790 -81167.8844 595.7343 0.0000 0.0000 24348.2416 -36912.0807 309.4206 -61260.3223 -36745.7049 309.6855 103.0136 119.5040 350219.1899 -25.8350 -26.2919 PRESSURE: 45091500 -163.086 271.556 140.057 271.556 -345.167 251.741 140.057 251.741 -191.226 GPRESSURE: 45091500 -233.789 75.0559 51.4503 237.604 -293.644 350.701 229.173 105.379 -155.662 PRESSAVG: 45091500 15.5712 29.9475 -37.6503 29.9475 34.0569 82.3925 -37.6503 82.3925 -18.4628 GPRESSAVG: 45091500 15.2274 26.3753 -38.3648 31.139 34.3459 82.7439 -39.8915 82.58 -17.3649 TIMING: 45091500 CPU: 61986.2, 0.00969748/step Wall: 61986.2, 0.00969748/step, 13.2223 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45091500 1890.1653 10503.2793 6844.9712 91.0016 -81274.9657 551.2844 0.0000 0.0000 24554.0073 -36840.2568 312.0355 -61394.2640 -36669.8147 310.7823 -233.1593 -227.6984 349486.6224 10.3885 10.7361 PRESSURE: 45092000 214.643 -268.627 26.9462 -268.627 -232.219 -102.477 26.9462 -102.477 -560.838 GPRESSURE: 45092000 231.194 -283.944 -62.1122 -29.7 -120.293 -92.7679 121.845 -192.286 -583.204 PRESSAVG: 45092000 15.462 36.7862 23.3138 36.7862 -35.4122 12.5441 23.3138 12.5441 -18.1145 GPRESSAVG: 45092000 16.5089 40.103 23.5768 37.1687 -35.8364 13.4278 23.6069 10.6278 -16.7679 TIMING: 45092000 CPU: 61991.1, 0.00965541/step Wall: 61991.1, 0.00965541/step, 13.1635 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45092000 1924.9181 10388.1115 6878.9740 94.9283 -81246.2383 657.9761 0.0000 0.0000 24368.4626 -36932.8676 309.6776 -61301.3303 -36758.7401 311.1425 -192.8049 -157.4342 350308.9479 -12.6883 -12.0318 LDB: ============= START OF LOAD BALANCING ============== 61994.2 LDB: ============== END OF LOAD BALANCING =============== 61994.2 LDB: =============== DONE WITH MIGRATION ================ 61994.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61994.6 LDB: Largest compute 2514 load 0.043710 is 13.2% of average load 0.330657 LDB: Average compute 0.012502 is 3.8% of average load 0.330657 LDB: TIME 61994.6 LOAD: AVG 0.330657 MAX 0.356455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 61994.6 LOAD: AVG 0.330657 MAX 0.356455 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 61994.6 LOAD: AVG 0.330657 MAX 0.349954 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 61994.6 LDB: =============== DONE WITH MIGRATION ================ 61994.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45092500 270.48 108.063 216.086 108.063 476.393 -28.0123 216.086 -28.0123 248.637 GPRESSURE: 45092500 387.237 143.809 74.7971 75.2549 465.021 -194.109 230.169 -38.203 244.827 PRESSAVG: 45092500 60.1628 -17.8998 32.8523 -17.8998 -84.926 57.0839 32.8523 57.0839 -16.1593 GPRESSAVG: 45092500 61.4567 -21.3878 31.8638 -19.2872 -84.0978 57.3766 32.6254 56.2518 -17.4228 TIMING: 45092500 CPU: 61995.9, 0.00969788/step Wall: 61995.9, 0.00969788/step, 13.2201 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45092500 1898.6906 10416.0523 6887.2223 80.1806 -81179.7053 683.3119 0.0000 0.0000 24386.1036 -36828.1441 309.9018 -61214.2477 -36661.2868 310.0071 331.8366 365.6950 351008.0064 -13.6408 -13.3546 PRESSURE: 45093000 365.162 -128.724 -48.2654 -128.724 432.202 -216.358 -48.2654 -216.358 -266.577 GPRESSURE: 45093000 415.834 -22.7438 -102.665 -247.376 380.709 -328.568 -90.3816 -197.804 -143.447 PRESSAVG: 45093000 26.4274 -15.6632 1.55855 -15.6632 48.3129 69.0973 1.55855 69.0973 -8.94848 GPRESSAVG: 45093000 26.4708 -14.9531 1.78252 -14.1079 50.1816 67.3357 0.881079 69.1671 -8.03403 TIMING: 45093000 CPU: 62000.8, 0.00967532/step Wall: 62000.8, 0.00967532/step, 13.188 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45093000 1904.4654 10346.7994 6883.7944 85.8281 -81131.6159 643.4951 0.0000 0.0000 24396.4732 -36870.7604 310.0336 -61267.2335 -36691.8055 310.7704 176.9291 217.6989 350092.1020 21.9306 22.8728 PRESSURE: 45093500 476.222 4.15167 -250.346 4.15167 -473.364 117.262 -250.346 117.262 82.3062 GPRESSURE: 45093500 373.679 183.911 -162.125 -67.2073 -439.526 -67.9759 -251.155 125.432 230.899 PRESSAVG: 45093500 70.8503 26.2654 -1.15586 26.2654 -35.8444 -10.1056 -1.15586 -10.1056 17.1989 GPRESSAVG: 45093500 70.508 26.5887 -0.55431 26.3485 -34.8735 -8.73964 -1.0077 -11.1098 16.1518 TIMING: 45093500 CPU: 62005.6, 0.00969945/step Wall: 62005.6, 0.00969945/step, 13.2195 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45093500 1880.3266 10396.9706 6907.7422 86.5701 -81389.3563 682.8733 0.0000 0.0000 24435.3682 -36999.5054 310.5278 -61434.8736 -36822.6873 310.3402 28.3882 55.0171 349874.3359 17.4016 17.2621 LDB: ============= START OF LOAD BALANCING ============== 62009.7 LDB: ============== END OF LOAD BALANCING =============== 62009.7 LDB: =============== DONE WITH MIGRATION ================ 62009.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62010.1 LDB: Largest compute 2503 load 0.043088 is 13.0% of average load 0.331801 LDB: Average compute 0.012497 is 3.8% of average load 0.331801 LDB: TIME 62010.1 LOAD: AVG 0.331801 MAX 0.351236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62010.1 LOAD: AVG 0.331801 MAX 0.351236 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62010.1 LOAD: AVG 0.331801 MAX 0.351236 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62010.1 LDB: =============== DONE WITH MIGRATION ================ 62010.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45094000 -299.137 -184.728 -293.135 -184.728 -319.805 45.8899 -293.135 45.8899 -192.821 GPRESSURE: 45094000 -132.783 -168.714 -238.671 -27.9265 -401.074 147.585 -347.538 4.25164 -225.76 PRESSAVG: 45094000 67.6771 -35.3162 2.83737 -35.3162 -37.5307 1.09264 2.83737 1.09264 -1.98599 GPRESSAVG: 45094000 69.5191 -34.6262 3.09358 -36.759 -36.8725 2.08567 3.35128 2.7918 -2.80573 TIMING: 45094000 CPU: 62010.4, 0.00969411/step Wall: 62010.4, 0.00969411/step, 13.2109 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45094000 1954.5470 10480.4187 6838.1624 86.2375 -81231.9739 504.9030 0.0000 0.0000 24464.9845 -36902.7207 310.9042 -61367.7052 -36726.2766 310.3798 -270.5877 -253.2059 350099.6151 9.3868 9.9470 PRESSURE: 45094500 -256.446 162.69 207.629 162.69 -92.1581 466.195 207.629 466.195 389.764 GPRESSURE: 45094500 -125.918 4.56838 193.094 227.952 -9.23148 431.328 229.613 390.002 286.535 PRESSAVG: 45094500 -30.7227 25.5258 53.6049 25.5258 -13.0981 23.9216 53.6049 23.9216 -17.6293 GPRESSAVG: 45094500 -30.5055 25.0432 53.3666 25.6602 -10.9337 25.1097 53.9037 23.394 -15.0356 TIMING: 45094500 CPU: 62015.3, 0.00970842/step Wall: 62015.3, 0.00970842/step, 13.2291 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45094500 1916.3868 10467.9319 6919.1761 91.3448 -81275.2435 559.4241 0.0000 0.0000 24296.9031 -37024.0768 308.7682 -61320.9799 -36845.7505 309.8322 13.7200 50.4618 350019.0123 -20.4834 -18.8249 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 10.0177 -29.9289 -49.2052 -29.9289 0.643395 -149.181 -49.2052 -149.181 606.512 GPRESSURE: 45095000 -39.3603 -41.421 -123.946 -5.7999 57.9664 -38.8832 -149.663 -43.2687 628.494 PRESSAVG: 45095000 -49.2895 55.6585 -10.2321 55.6585 -13.3446 33.2194 -10.2321 33.2194 3.30286 GPRESSAVG: 45095000 -49.1066 54.189 -10.6444 55.6542 -14.2354 32.7334 -11.1466 32.687 4.25433 TIMING: 45095000 CPU: 62020.1, 0.00967163/step Wall: 62020.1, 0.00967163/step, 13.1776 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45095000 1887.4489 10511.5769 6853.3706 67.6759 -81509.3419 814.7391 0.0000 0.0000 24350.5700 -37023.9606 309.4502 -61374.5306 -36846.7036 309.9049 205.7243 215.6999 350770.1238 -19.7771 -19.6959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45095000 LDB: ============= START OF LOAD BALANCING ============== 62025.2 LDB: ============== END OF LOAD BALANCING =============== 62025.2 LDB: =============== DONE WITH MIGRATION ================ 62025.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62025.6 LDB: Largest compute 2504 load 0.043963 is 13.4% of average load 0.329177 LDB: Average compute 0.012447 is 3.8% of average load 0.329177 LDB: TIME 62025.6 LOAD: AVG 0.329177 MAX 0.351669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62025.6 LOAD: AVG 0.329177 MAX 0.351669 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62025.6 LOAD: AVG 0.329177 MAX 0.346724 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62025.6 LDB: =============== DONE WITH MIGRATION ================ 62025.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45095500 136.596 -122.924 112.537 -122.924 -51.0645 3.0191 112.537 3.0191 196.261 GPRESSURE: 45095500 306.92 48.663 159.687 -153.802 -90.4137 -168.868 197.82 143.625 135.516 PRESSAVG: 45095500 17.8568 -24.0847 82.2632 -24.0847 20.3859 39.9705 82.2632 39.9705 23.1416 GPRESSAVG: 45095500 17.9818 -24.2041 82.7352 -25.1923 20.6669 39.7112 83.4421 38.7297 22.404 TIMING: 45095500 CPU: 62025, 0.00975624/step Wall: 62025, 0.00975624/step, 13.2915 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45095500 1878.8791 10467.0932 6864.2183 86.9705 -81275.8144 592.6062 0.0000 0.0000 24479.9921 -36906.0550 311.0949 -61386.0471 -36724.4139 310.2943 93.9309 117.3405 350489.0328 20.4614 20.3509 PRESSURE: 45096000 -85.1472 -537.421 -14.7534 -537.421 -371.842 148.376 -14.7534 148.376 -233.298 GPRESSURE: 45096000 -188.268 -232.91 -58.8911 -365.726 -282.382 58.5903 154.56 293.815 -78.9337 PRESSAVG: 45096000 -4.31964 -28.8513 -0.118396 -28.8513 43.5218 35.0089 -0.118396 35.0089 0.676181 GPRESSAVG: 45096000 -4.09304 -29.8009 -3.31842 -26.1334 43.0136 36.9569 0.654676 35.7235 2.88118 TIMING: 45096000 CPU: 62029.9, 0.0097127/step Wall: 62029.9, 0.0097127/step, 13.2309 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45096000 1889.2927 10384.9124 6854.2915 74.2455 -81357.4030 721.4565 0.0000 0.0000 24460.4817 -36972.7226 310.8470 -61433.2044 -36797.1224 310.9051 -230.0957 -183.1945 351457.1956 13.2928 13.9339 PRESSURE: 45096500 -310.198 29.7435 138.098 29.7435 -135.562 92.5067 138.098 92.5067 -125.315 GPRESSURE: 45096500 -326.63 122.467 247.282 75.2913 -61.6588 -72.4125 89.5143 261.595 -65.3585 PRESSAVG: 45096500 23.2429 -35.3074 -34.3937 -35.3074 -75.5394 -3.57915 -34.3937 -3.57915 -30.7417 GPRESSAVG: 45096500 21.9033 -34.0126 -32.6907 -36.1521 -74.533 -6.15746 -35.6375 -4.15334 -29.9704 TIMING: 45096500 CPU: 62034.7, 0.00968136/step Wall: 62034.7, 0.00968136/step, 13.1868 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45096500 1938.4788 10422.0655 6831.9076 89.1727 -81526.9662 594.2681 0.0000 0.0000 24403.0095 -37248.0641 310.1166 -61651.0735 -37058.5354 310.2877 -190.3584 -151.2159 351116.8056 -27.6794 -27.5334 LDB: ============= START OF LOAD BALANCING ============== 62040.8 LDB: ============== END OF LOAD BALANCING =============== 62040.8 LDB: =============== DONE WITH MIGRATION ================ 62040.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62041.2 LDB: Largest compute 2503 load 0.041649 is 12.6% of average load 0.330960 LDB: Average compute 0.012497 is 3.8% of average load 0.330960 LDB: TIME 62041.2 LOAD: AVG 0.33096 MAX 0.355082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62041.2 LOAD: AVG 0.33096 MAX 0.355082 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62041.2 LOAD: AVG 0.33096 MAX 0.349547 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62041.2 LDB: =============== DONE WITH MIGRATION ================ 62041.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45097000 464.325 -114.373 -513.549 -114.373 370.585 472.575 -513.549 472.575 212.244 GPRESSURE: 45097000 496.5 -122.868 -207.705 -127.146 374.18 621.521 -410.055 114.069 229.507 PRESSAVG: 45097000 -18.5108 13.7816 15.2322 13.7816 -0.858576 29.3278 15.2322 29.3278 6.80531 GPRESSAVG: 45097000 -18.7754 12.4514 15.0887 14.3086 -0.248361 29.2195 12.8805 29.6432 6.16827 TIMING: 45097000 CPU: 62039.6, 0.00977539/step Wall: 62039.6, 0.00977539/step, 13.3135 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45097000 1925.4824 10519.8806 6881.5134 96.2448 -81538.4165 663.2246 0.0000 0.0000 24406.8145 -37045.2561 310.1650 -61452.0706 -36874.9816 309.7966 349.0512 366.7290 349750.3737 -4.1880 -4.2852 PRESSURE: 45097500 364.343 94.2738 124.726 94.2738 581.494 579.507 124.726 579.507 254.734 GPRESSURE: 45097500 396.794 54.4512 177.204 10.0264 622.15 478.196 -1.7132 405.632 282.496 PRESSAVG: 45097500 56.7495 -12.066 -1.50037 -12.066 -9.9829 14.6931 -1.50037 14.6931 1.0218 GPRESSAVG: 45097500 59.0641 -10.9663 -2.50749 -13.3996 -10.9231 14.0481 -2.31395 13.5761 -0.17354 TIMING: 45097500 CPU: 62044.5, 0.00972017/step Wall: 62044.5, 0.00972017/step, 13.237 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45097500 1958.9207 10602.1703 6873.3971 98.9638 -81634.4794 903.8196 0.0000 0.0000 24298.3832 -36898.8247 308.7870 -61197.2079 -36730.8894 311.0844 400.1901 433.8132 350931.2636 15.9295 15.9892 PRESSURE: 45098000 -98.7231 -34.6136 64.1492 -34.6136 -402.624 72.9045 64.1492 72.9045 -161.121 GPRESSURE: 45098000 15.2381 -53.0186 87.4842 33.0268 -341.056 -65.5762 118.276 79.0021 -283.954 PRESSAVG: 45098000 -25.0997 26.7695 73.7848 26.7695 -2.82626 20.5679 73.7848 20.5679 17.3435 GPRESSAVG: 45098000 -25.1144 24.805 75.0917 27.7441 -1.85394 19.4361 74.1689 19.893 18.8431 TIMING: 45098000 CPU: 62049.3, 0.00970893/step Wall: 62049.3, 0.00970893/step, 13.2203 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45098000 1950.3015 10493.4290 6860.9140 96.3969 -81019.1650 407.7742 0.0000 0.0000 24394.6948 -36815.6547 310.0110 -61210.3495 -36632.8008 312.0025 -220.8229 -203.2575 351917.9614 -3.5275 -2.7084 PRESSURE: 45098500 136.729 158.306 -216.713 158.306 -13.8044 335.297 -216.713 335.297 736.087 GPRESSURE: 45098500 118.86 171.067 -193.542 82.895 96.8894 280.408 -231.918 207.917 755.849 PRESSAVG: 45098500 -7.71295 -1.69989 42.5072 -1.69989 -8.15135 13.4739 42.5072 13.4739 -0.715576 GPRESSAVG: 45098500 -7.22995 -0.798238 41.6906 -1.78879 -9.12224 12.6968 41.0394 13.4982 0.634846 TIMING: 45098500 CPU: 62054.2, 0.00968109/step Wall: 62054.2, 0.00968109/step, 13.1811 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45098500 1880.3805 10478.7902 6884.7860 87.1243 -81542.2940 719.4064 0.0000 0.0000 24499.5125 -36992.2942 311.3430 -61491.8067 -36819.7501 310.5447 286.3372 323.8661 351208.8789 -5.5266 -5.2391 LDB: ============= START OF LOAD BALANCING ============== 62056.3 LDB: ============== END OF LOAD BALANCING =============== 62056.3 LDB: =============== DONE WITH MIGRATION ================ 62056.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62056.7 LDB: Largest compute 95 load 0.044397 is 13.4% of average load 0.330599 LDB: Average compute 0.012472 is 3.8% of average load 0.330599 LDB: TIME 62056.7 LOAD: AVG 0.330599 MAX 0.35558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62056.7 LOAD: AVG 0.330599 MAX 0.35558 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62056.7 LOAD: AVG 0.330599 MAX 0.350012 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62056.7 LDB: =============== DONE WITH MIGRATION ================ 62056.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45099000 -331.11 -168.838 -145.173 -168.838 -135.922 -245.052 -145.173 -245.052 319.121 GPRESSURE: 45099000 -215.417 -132.887 -133.161 -50.6144 -56.3846 -201.932 -158.608 -118.223 235.05 PRESSAVG: 45099000 27.4913 -31.5517 49.6195 -31.5517 2.69165 6.86208 49.6195 6.86208 14.8217 GPRESSAVG: 45099000 26.8623 -30.9532 49.562 -32.6087 4.92724 8.93771 49.8097 7.5562 13.5189 TIMING: 45099000 CPU: 62059, 0.0096835/step Wall: 62059, 0.0096835/step, 13.183 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45099000 1901.7631 10485.9491 6881.3464 97.8666 -81378.6234 480.4734 0.0000 0.0000 24531.1787 -37000.0460 311.7454 -61531.2247 -36815.0683 311.1592 -49.3035 -12.2507 349570.5050 15.0015 15.1028 PRESSURE: 45099500 166.413 -133.872 227.833 -133.872 300.579 97.2536 227.833 97.2536 -625.098 GPRESSURE: 45099500 112.907 -160.326 223.266 -204.382 390.238 49.6075 232.674 28.8781 -578.948 PRESSAVG: 45099500 15.8723 -2.95432 -4.61471 -2.95432 -28.7493 -14.7523 -4.61471 -14.7523 -16.2205 GPRESSAVG: 45099500 18.0606 -3.16691 -2.84243 -4.44647 -26.1442 -16.0217 -3.93158 -14.0627 -16.4998 TIMING: 45099500 CPU: 62063.9, 0.00971923/step Wall: 62063.9, 0.00971923/step, 13.2303 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45099500 1856.0428 10395.3171 6879.9657 88.3742 -81446.4556 699.8039 0.0000 0.0000 24369.4294 -37157.5224 309.6899 -61526.9518 -36986.1518 310.0491 -52.7017 -25.2680 350082.5525 -9.6992 -8.1945 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 -303.224 -3.99412 135.453 -3.99412 -268.744 264.16 135.453 264.16 111.472 GPRESSURE: 45100000 -199.378 47.6694 120.845 161.069 -255.135 304.278 97.1562 322.508 89.1987 PRESSAVG: 45100000 37.7539 2.71238 1.6162 2.71238 -28.7641 52.8326 1.6162 52.8326 -33.301 GPRESSAVG: 45100000 36.2531 1.29347 1.43723 3.56059 -28.8744 53.7808 1.55715 54.2378 -33.8989 TIMING: 45100000 CPU: 62068.8, 0.00980006/step Wall: 62068.8, 0.00980006/step, 13.339 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45100000 1918.5717 10439.0812 6879.2785 97.8675 -81508.9076 709.0031 0.0000 0.0000 24506.9581 -36958.1476 311.4376 -61465.1056 -36784.7053 309.9220 -153.4984 -121.7714 349972.9350 -8.1037 -8.8400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45100000 LDB: ============= START OF LOAD BALANCING ============== 62071.9 LDB: ============== END OF LOAD BALANCING =============== 62071.9 LDB: =============== DONE WITH MIGRATION ================ 62071.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62072.3 LDB: Largest compute 2504 load 0.045525 is 13.8% of average load 0.329708 LDB: Average compute 0.012438 is 3.8% of average load 0.329708 LDB: TIME 62072.3 LOAD: AVG 0.329708 MAX 0.353554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62072.3 LOAD: AVG 0.329708 MAX 0.353554 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62072.3 LOAD: AVG 0.329708 MAX 0.348351 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62072.3 LDB: =============== DONE WITH MIGRATION ================ 62072.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45100500 -322.43 -5.50539 -81.0609 -5.50539 326.052 15.2912 -81.0609 15.2912 155.606 GPRESSURE: 45100500 -199.343 -80.2272 -253.925 -8.78224 356.309 40.1821 -65.2703 -164.557 112.599 PRESSAVG: 45100500 49.046 -3.22069 -42.1214 -3.22069 -16.5308 15.5166 -42.1214 15.5166 14.5853 GPRESSAVG: 45100500 49.6216 -6.10382 -41.9507 -3.79683 -16.1249 16.2988 -41.2793 16.0507 14.9487 TIMING: 45100500 CPU: 62073.7, 0.00978718/step Wall: 62073.7, 0.00978718/step, 13.3201 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45100500 1908.6964 10472.0847 6936.3675 97.8886 -81307.5441 470.2578 0.0000 0.0000 24363.7307 -37058.5183 309.6175 -61422.2490 -36883.1554 310.6051 53.0759 89.8549 349902.9819 15.7002 16.1485 PRESSURE: 45101000 -230.751 16.7066 -80.9914 16.7066 -115.354 140.205 -80.9914 140.205 24.7804 GPRESSURE: 45101000 -259.279 121.548 -30.9634 21.8942 -186.614 26.2935 -38.2315 253.296 109.476 PRESSAVG: 45101000 1.74411 -34.6239 17.0365 -34.6239 -28.6564 0.525302 17.0365 0.525302 -5.02861 GPRESSAVG: 45101000 1.75874 -33.0037 17.2265 -35.6328 -28.6474 0.0832836 21.1936 -1.33959 -4.97331 TIMING: 45101000 CPU: 62078.5, 0.00969333/step Wall: 62078.5, 0.00969333/step, 13.191 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45101000 1951.2457 10491.9579 6838.9332 98.4002 -81347.8132 487.4387 0.0000 0.0000 24454.3487 -37025.4888 310.7690 -61479.8375 -36851.4384 311.1891 -107.1084 -112.1391 348986.7291 -10.6470 -10.6207 PRESSURE: 45101500 34.8378 357.496 48.844 357.496 508.768 115.163 48.844 115.163 226.419 GPRESSURE: 45101500 -82.9061 250.88 -69.5021 308.381 506.898 189.233 92.5793 258.448 345.604 PRESSAVG: 45101500 7.41183 9.55644 -11.8313 9.55644 11.8908 -12.4235 -11.8313 -12.4235 1.04787 GPRESSAVG: 45101500 5.09579 8.70543 -11.4866 9.42295 15.0469 -11.5418 -10.9745 -12.5006 -0.507669 TIMING: 45101500 CPU: 62083.3, 0.00967886/step Wall: 62083.3, 0.00967886/step, 13.17 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45101500 1924.5846 10465.3131 6815.6294 85.5382 -81672.9162 690.4007 0.0000 0.0000 24352.5802 -37338.8699 309.4758 -61691.4501 -37161.1674 309.3399 256.6749 256.5319 349640.8889 6.7835 6.5450 LDB: ============= START OF LOAD BALANCING ============== 62087.5 LDB: ============== END OF LOAD BALANCING =============== 62087.5 LDB: =============== DONE WITH MIGRATION ================ 62087.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62087.9 LDB: Largest compute 133 load 0.042203 is 12.8% of average load 0.329925 LDB: Average compute 0.012493 is 3.8% of average load 0.329925 LDB: TIME 62087.9 LOAD: AVG 0.329925 MAX 0.353382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62087.9 LOAD: AVG 0.329925 MAX 0.353382 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62087.9 LOAD: AVG 0.329925 MAX 0.349402 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62087.9 LDB: =============== DONE WITH MIGRATION ================ 62087.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45102000 -629.091 -90.8007 393.474 -90.8007 -198.111 -16.2483 393.474 -16.2483 -960.547 GPRESSURE: 45102000 -682.627 -105.673 247.032 -106.009 -217.538 -36.707 274.907 -90.8254 -810.249 PRESSAVG: 45102000 -8.50487 -5.26379 20.5026 -5.26379 -32.4862 6.50457 20.5026 6.50457 2.91569 GPRESSAVG: 45102000 -9.33724 -3.55717 22.9087 -3.36394 -34.2422 7.50574 18.3349 6.34913 3.31929 TIMING: 45102000 CPU: 62088.2, 0.00974113/step Wall: 62088.2, 0.00974113/step, 13.2534 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45102000 1867.2037 10419.8693 6814.7738 91.7210 -81349.6231 402.1659 0.0000 0.0000 24375.0722 -37378.8173 309.7616 -61753.8895 -37196.9165 308.2238 -595.9160 -570.1383 350527.4312 -12.6918 -13.4200 PRESSURE: 45102500 -442.348 41.4578 -224.246 41.4578 -263.903 -6.66303 -224.246 -6.66303 173.972 GPRESSURE: 45102500 -303.221 -8.41897 -312.508 3.57051 -235.087 48.3182 -182.988 263.838 122.087 PRESSAVG: 45102500 23.9382 -20.9735 -5.30369 -20.9735 12.2981 3.19451 -5.30369 3.19451 10.0337 GPRESSAVG: 45102500 24.3628 -20.1462 -4.33156 -20.8636 12.1259 3.7089 -3.5576 4.48323 10.3217 TIMING: 45102500 CPU: 62093.1, 0.00970769/step Wall: 62093.1, 0.00970769/step, 13.2065 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45102500 1883.6136 10568.5991 6868.0085 98.5854 -81549.2933 690.3711 0.0000 0.0000 24342.8430 -37097.2726 309.3520 -61440.1156 -36925.0701 309.8125 -177.4263 -138.7402 350122.3588 15.4233 15.6035 PRESSURE: 45103000 95.7704 336.699 -195.796 336.699 -115.709 110.489 -195.796 110.489 -368.697 GPRESSURE: 45103000 128.046 289.667 -184.626 59.2364 -1.09262 79.3839 24.8658 -43.8867 -475.349 PRESSAVG: 45103000 -17.2744 19.2327 -42.855 19.2327 29.591 26.3554 -42.855 26.3554 -39.4392 GPRESSAVG: 45103000 -17.1541 19.323 -43.7281 17.0883 29.8116 24.9328 -41.0647 25.2803 -39.9032 TIMING: 45103000 CPU: 62097.9, 0.00973297/step Wall: 62097.9, 0.00973297/step, 13.2395 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45103000 1866.1353 10669.2462 6831.5862 84.4827 -81575.0240 598.4000 0.0000 0.0000 24254.3411 -37270.8326 308.2273 -61525.1736 -37089.3796 309.2687 -129.5451 -116.1319 350846.4240 -9.0409 -9.0819 LDB: ============= START OF LOAD BALANCING ============== 62103.1 LDB: ============== END OF LOAD BALANCING =============== 62103.1 LDB: =============== DONE WITH MIGRATION ================ 62103.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62103.4 LDB: Largest compute 2514 load 0.044994 is 13.6% of average load 0.330068 LDB: Average compute 0.012498 is 3.8% of average load 0.330068 LDB: TIME 62103.5 LOAD: AVG 0.330068 MAX 0.357631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62103.5 LOAD: AVG 0.330068 MAX 0.357631 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62103.5 LOAD: AVG 0.330068 MAX 0.349657 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62103.5 LDB: =============== DONE WITH MIGRATION ================ 62103.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45103500 -650.801 14.4743 191.481 14.4743 -25.2868 -171.914 191.481 -171.914 -482.056 GPRESSURE: 45103500 -690.423 65.763 96.8295 -5.88542 -22.0355 -255.845 252.182 -25.6152 -431.581 PRESSAVG: 45103500 29.7072 10.6669 -35.5052 10.6669 -6.8241 75.3118 -35.5052 75.3118 19.4068 GPRESSAVG: 45103500 28.5943 11.5131 -36.2839 11.6036 -7.0859 75.307 -35.4815 76.8301 20.1667 TIMING: 45103500 CPU: 62102.8, 0.00982008/step Wall: 62102.8, 0.00982008/step, 13.3567 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45103500 1891.3874 10417.0936 6902.5305 81.2020 -81844.5223 670.6391 0.0000 0.0000 24265.4188 -37616.2508 308.3681 -61881.6696 -37447.8290 309.2549 -386.0479 -381.3464 350033.7388 14.0966 13.8917 PRESSURE: 45104000 -155.488 235.383 -87.23 235.383 18.5808 81.6042 -87.23 81.6042 -138.832 GPRESSURE: 45104000 -91.7428 310.966 -99.0568 57.1157 198.983 70.63 52.3463 60.071 -325.051 PRESSAVG: 45104000 12.5929 -8.21251 24.5331 -8.21251 -23.3378 65.2944 24.5331 65.2944 -11.8136 GPRESSAVG: 45104000 11.3557 -5.88681 25.3212 -8.23636 -24.1319 65.6871 24.0989 65.174 -13.0521 TIMING: 45104000 CPU: 62107.7, 0.00963973/step Wall: 62107.7, 0.00963973/step, 13.11 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45104000 1973.2745 10473.1358 6826.1817 79.0663 -81802.5204 745.7814 0.0000 0.0000 24314.3044 -37390.7763 308.9893 -61705.0807 -37205.4135 308.3707 -91.9131 -72.6035 349365.1564 -7.5195 -8.6094 PRESSURE: 45104500 663.273 -272.153 160.261 -272.153 -268.456 233.269 160.261 233.269 -13.7969 GPRESSURE: 45104500 552.056 -301.556 279.519 -305.631 -154.016 213.074 105.994 239.775 47.6996 PRESSAVG: 45104500 34.4538 8.41437 -40.9275 8.41437 -5.53773 -45.7684 -40.9275 -45.7684 6.92789 GPRESSAVG: 45104500 34.3734 6.84373 -40.6362 7.99625 -6.97493 -46.587 -40.0494 -45.2882 7.91982 TIMING: 45104500 CPU: 62112.5, 0.00963759/step Wall: 62112.5, 0.00963759/step, 13.1058 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45104500 1877.7387 10530.8763 6834.5654 81.7477 -81519.9662 678.9944 0.0000 0.0000 24449.0817 -37066.9620 310.7021 -61516.0437 -36893.6878 309.5042 127.0066 148.5800 350007.1081 11.9480 11.7728 LDB: ============= START OF LOAD BALANCING ============== 62118.5 LDB: ============== END OF LOAD BALANCING =============== 62118.5 LDB: =============== DONE WITH MIGRATION ================ 62118.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62118.9 LDB: Largest compute 2528 load 0.042232 is 12.8% of average load 0.329437 LDB: Average compute 0.012478 is 3.8% of average load 0.329437 LDB: TIME 62118.9 LOAD: AVG 0.329437 MAX 0.361557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62118.9 LOAD: AVG 0.329437 MAX 0.361557 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62118.9 LOAD: AVG 0.329437 MAX 0.34902 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62118.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62118.9 WRITING COORDINATES TO DCD FILE AT STEP 45105000 WRITING COORDINATES TO RESTART FILE AT STEP 45105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45105000 -474.635 355.148 64.4561 355.148 187.864 74.0029 64.4561 74.0029 99.2171 GPRESSURE: 45105000 -323.056 309.765 147.346 230.352 252.163 107.321 156.11 44.4932 -5.79484 PRESSAVG: 45105000 64.8322 23.9854 43.3025 23.9854 -18.6948 -13.6234 43.3025 -13.6234 1.07904 GPRESSAVG: 45105000 65.8458 25.6247 41.6054 22.6267 -19.7355 -13.0571 43.1898 -13.2034 0.0370774 TIMING: 45105000 CPU: 62117.4, 0.00974393/step Wall: 62117.4, 0.00974393/step, 13.249 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45105000 1905.4193 10408.1825 6896.5106 92.3416 -81352.4386 532.9998 0.0000 0.0000 24292.7902 -37224.1947 308.7159 -61516.9849 -37038.5388 309.7859 -62.5179 -25.5626 349439.5667 15.7388 15.3824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45105000 PRESSURE: 45105500 101.038 -111.703 79.8006 -111.703 -658.122 142.767 79.8006 142.767 -551.928 GPRESSURE: 45105500 -32.9647 -247.998 40.7333 -107.014 -566.376 174.036 -25.2863 110.208 -414.685 PRESSAVG: 45105500 87.1324 39.1934 -10.7694 39.1934 -67.4053 -32.5506 -10.7694 -32.5506 24.2495 GPRESSAVG: 45105500 86.4207 40.0304 -10.5586 39.0403 -65.767 -32.1256 -10.7618 -32.9157 23.1257 TIMING: 45105500 CPU: 62122.2, 0.0097187/step Wall: 62122.2, 0.0097187/step, 13.2134 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45105500 1919.7432 10369.6184 6872.3600 101.8006 -81443.6676 597.3102 0.0000 0.0000 24159.9026 -37422.9326 307.0272 -61582.8352 -37254.4312 309.2035 -369.6705 -338.0087 350205.9826 14.6589 14.5931 PRESSURE: 45106000 -103.738 375.046 -39.1844 375.046 36.8179 146.149 -39.1844 146.149 551.305 GPRESSURE: 45106000 57.3319 358.816 -37.6182 320.274 -50.095 -31.4127 -150.079 43.222 518.228 PRESSAVG: 45106000 42.4045 -51.7707 -53.4632 -51.7707 -3.92838 19.3327 -53.4632 19.3327 52.3121 GPRESSAVG: 45106000 41.3536 -53.8559 -54.2145 -51.4214 -1.95361 17.7128 -53.6064 19.0117 51.7497 TIMING: 45106000 CPU: 62127, 0.0096484/step Wall: 62127, 0.0096484/step, 13.1165 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45106000 1910.9447 10415.5627 6849.8581 85.0588 -81790.3727 794.0747 0.0000 0.0000 24323.7794 -37411.0944 309.1098 -61734.8738 -37219.5434 309.1419 161.4616 175.1550 350483.6019 30.2627 30.3832 PRESSURE: 45106500 -309.14 290.954 -50.9543 290.954 -235.62 -177.667 -50.9543 -177.667 -373.12 GPRESSURE: 45106500 -241.059 174.784 -84.6103 65.4967 -173.981 -228.331 -20.1801 -260.551 -423.093 PRESSAVG: 45106500 -31.9083 1.09178 6.20838 1.09178 24.6683 4.43877 6.20838 4.43877 -5.27579 GPRESSAVG: 45106500 -28.9954 2.01875 7.47733 2.97204 22.3216 5.08525 7.70672 4.01534 -5.60671 TIMING: 45106500 CPU: 62131.9, 0.00968985/step Wall: 62131.9, 0.00968985/step, 13.1715 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45106500 1831.4206 10486.1574 6859.3601 102.6236 -81474.8056 614.2484 0.0000 0.0000 24480.3109 -37100.6847 311.0990 -61580.9955 -36925.0629 308.8227 -305.9598 -279.3776 351019.1622 -4.1719 -4.0935 LDB: ============= START OF LOAD BALANCING ============== 62134.1 LDB: ============== END OF LOAD BALANCING =============== 62134.1 LDB: =============== DONE WITH MIGRATION ================ 62134.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62134.5 LDB: Largest compute 2504 load 0.046203 is 14.0% of average load 0.330437 LDB: Average compute 0.012442 is 3.8% of average load 0.330437 LDB: TIME 62134.5 LOAD: AVG 0.330437 MAX 0.35202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62134.5 LOAD: AVG 0.330437 MAX 0.35202 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62134.5 LOAD: AVG 0.330437 MAX 0.349834 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62134.5 LDB: =============== DONE WITH MIGRATION ================ 62134.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45107000 95.7643 83.0819 -261.148 83.0819 -410.529 -38.7012 -261.148 -38.7012 237.421 GPRESSURE: 45107000 207.768 201.538 -167.22 130.355 -585.161 38.5828 -139.386 -9.1672 355.156 PRESSAVG: 45107000 44.467 76.6566 86.0807 76.6566 -4.98869 15.6153 86.0807 15.6153 -12.5527 GPRESSAVG: 45107000 45.3872 75.1468 85.2296 76.5536 -5.32031 15.6007 84.7124 16.2132 -13.4232 TIMING: 45107000 CPU: 62136.7, 0.00973394/step Wall: 62136.7, 0.00973394/step, 13.2301 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45107000 1877.4726 10470.5520 6859.1831 99.3705 -81263.6584 446.6114 0.0000 0.0000 24545.1396 -36965.3292 311.9228 -61510.4688 -36786.5697 311.0301 -25.7812 -7.4121 351369.5492 8.9752 8.8812 PRESSURE: 45107500 -128.341 -7.64086 328.562 -7.64086 296.031 109.637 328.562 109.637 -188.005 GPRESSURE: 45107500 -211.398 1.23029 238.436 81.0402 390.118 -14.3195 348.647 129.455 -140.76 PRESSAVG: 45107500 -52.52 33.405 -46.6044 33.405 29.4947 0.155216 -46.6044 0.155216 -12.1488 GPRESSAVG: 45107500 -51.4111 33.1418 -47.0258 31.9115 28.187 -0.394061 -46.691 0.599086 -12.456 TIMING: 45107500 CPU: 62141.6, 0.0097422/step Wall: 62141.6, 0.0097422/step, 13.2399 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45107500 1938.5010 10459.6344 6849.5865 79.4846 -81190.7581 525.9876 0.0000 0.0000 24321.5961 -37015.9678 309.0820 -61337.5639 -36841.0139 309.4868 -6.7715 12.6534 350777.0918 -11.7247 -11.8934 PRESSURE: 45108000 115.312 -134.845 -347.115 -134.845 345.139 -39.7369 -347.115 -39.7369 28.6757 GPRESSURE: 45108000 96.9011 24.6516 -215.798 -55.2499 355.97 -192.902 -200.521 -150.325 67.9179 PRESSAVG: 45108000 22.9397 51.1926 -65.5945 51.1926 -31.7822 4.07752 -65.5945 4.07752 -14.8257 GPRESSAVG: 45108000 23.7828 50.5616 -65.2741 50.7809 -32.4437 5.65425 -66.01 1.9188 -15.3211 TIMING: 45108000 CPU: 62146.5, 0.00968124/step Wall: 62146.5, 0.00968124/step, 13.1557 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45108000 1918.2634 10477.1302 6884.3865 89.5661 -81338.4772 676.0137 0.0000 0.0000 24276.2184 -37016.8990 308.5053 -61293.1174 -36846.5646 310.3494 163.0422 173.5965 349711.7755 -7.8894 -7.9940 LDB: ============= START OF LOAD BALANCING ============== 62149.6 LDB: ============== END OF LOAD BALANCING =============== 62149.6 LDB: =============== DONE WITH MIGRATION ================ 62149.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62150 LDB: Largest compute 2503 load 0.044065 is 13.4% of average load 0.330071 LDB: Average compute 0.012513 is 3.8% of average load 0.330071 LDB: TIME 62150 LOAD: AVG 0.330071 MAX 0.364224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62150 LOAD: AVG 0.330071 MAX 0.364224 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62150 LOAD: AVG 0.330071 MAX 0.34929 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62150 LDB: =============== DONE WITH MIGRATION ================ 62150 Info: useSync: 1 useProxySync: 0 PRESSURE: 45108500 617.192 203.324 -121.54 203.324 -88.1269 120.956 -121.54 120.956 978.636 GPRESSURE: 45108500 561.153 86.987 -46.4308 182.375 59.5024 -15.5107 -235.869 169.058 1039.99 PRESSAVG: 45108500 31.2086 54.0803 -65.7344 54.0803 -23.1085 24.261 -65.7344 24.261 -10.3025 GPRESSAVG: 45108500 30.922 54.439 -65.3277 53.9699 -24.3702 22.8469 -65.0222 25.7497 -8.81784 TIMING: 45108500 CPU: 62151.4, 0.00986693/step Wall: 62151.4, 0.00986693/step, 13.4067 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45108500 1924.4730 10421.2501 6867.6931 91.9981 -81483.3053 590.9122 0.0000 0.0000 24320.6921 -37266.2867 309.0705 -61586.9788 -37078.7448 310.0787 502.5672 553.5475 349253.3214 -0.7341 -0.7554 PRESSURE: 45109000 -20.8541 -41.1517 36.5364 -41.1517 142.417 245.112 36.5364 245.112 -618.818 GPRESSURE: 45109000 192.028 -31.1202 95.2509 -99.9379 -45.8288 50.726 41.8877 250.585 -558.752 PRESSAVG: 45109000 43.2544 94.2823 3.01107 94.2823 -32.7632 4.35916 3.01107 4.35916 7.95133 GPRESSAVG: 45109000 43.4686 93.9739 2.01103 94.7661 -32.975 2.80216 5.59618 5.7565 8.46771 TIMING: 45109000 CPU: 62156.3, 0.00983878/step Wall: 62156.3, 0.00983878/step, 13.3671 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45109000 1938.0249 10342.4946 6858.2285 97.6203 -81227.8078 567.0686 0.0000 0.0000 24377.8644 -37046.5064 309.7971 -61424.3708 -36868.0293 309.5411 -165.7518 -137.5175 350445.7287 6.1475 6.3204 PRESSURE: 45109500 -281.746 -201.071 141.619 -201.071 -107.61 -40.3001 141.619 -40.3001 -42.6329 GPRESSURE: 45109500 -197.507 -67.3922 72.3001 -134.907 42.7533 35.0727 69.6898 49.1162 -118.782 PRESSAVG: 45109500 43.6478 -13.3786 -80.4929 -13.3786 -72.769 -15.3071 -80.4929 -15.3071 1.65705 GPRESSAVG: 45109500 43.7832 -11.9808 -80.8902 -14.6241 -72.598 -12.9508 -81.3285 -17.2278 0.143655 TIMING: 45109500 CPU: 62161.2, 0.00979181/step Wall: 62161.2, 0.00979181/step, 13.3019 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45109500 1898.3213 10499.5705 6924.2488 90.4533 -81400.2665 541.1781 0.0000 0.0000 24356.1960 -37090.2985 309.5217 -61446.4946 -36919.0303 309.8551 -143.9960 -91.1786 348621.7386 -9.1547 -9.5570 LDB: ============= START OF LOAD BALANCING ============== 62165.3 LDB: ============== END OF LOAD BALANCING =============== 62165.3 LDB: =============== DONE WITH MIGRATION ================ 62165.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62165.7 LDB: Largest compute 2503 load 0.046548 is 14.1% of average load 0.330106 LDB: Average compute 0.012474 is 3.8% of average load 0.330106 LDB: TIME 62165.7 LOAD: AVG 0.330106 MAX 0.35676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62165.7 LOAD: AVG 0.330106 MAX 0.35676 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62165.7 LOAD: AVG 0.330106 MAX 0.349003 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62165.7 LDB: =============== DONE WITH MIGRATION ================ 62165.7 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 -87.3792 115.754 -181.517 115.754 -226.736 -13.2161 -181.517 -13.2161 -292.203 GPRESSURE: 45110000 -51.133 -47.6285 -186.096 189.851 -230.102 -67.4323 -101.667 125.642 -245.911 PRESSAVG: 45110000 80.0122 -20.2224 -16.7171 -20.2224 -80.0499 33.1234 -16.7171 33.1234 -29.8425 GPRESSAVG: 45110000 78.4369 -20.3835 -13.8579 -18.9117 -78.5599 32.0132 -16.4836 33.7544 -28.3607 TIMING: 45110000 CPU: 62166.1, 0.00979505/step Wall: 62166.1, 0.00979505/step, 13.3049 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45110000 1929.0827 10558.1611 6852.4490 105.9597 -81328.7629 720.6861 0.0000 0.0000 24291.0299 -36871.3944 308.6936 -61162.4243 -36694.1999 311.2300 -202.1059 -175.7154 351459.8476 -9.9601 -9.4945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45110000 PRESSURE: 45110500 181.17 -153.68 222.037 -153.68 542.737 47.2494 222.037 47.2494 424.193 GPRESSURE: 45110500 228.794 -226.339 211.832 -137.104 497.373 -24.3145 224.165 65.5777 478.121 PRESSAVG: 45110500 -13.9978 7.85738 -37.0611 7.85738 -39.5618 17.7432 -37.0611 17.7432 9.19316 GPRESSAVG: 45110500 -15.4204 7.89817 -34.6482 7.37471 -39.7612 17.8016 -37.1017 17.8391 8.8504 TIMING: 45110500 CPU: 62170.9, 0.00966735/step Wall: 62170.9, 0.00966735/step, 13.1301 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45110500 1884.9484 10369.8025 6891.2146 84.5251 -81424.5312 755.0643 0.0000 0.0000 24427.8792 -37011.0971 310.4327 -61438.9763 -36834.0962 310.7669 382.6997 401.4293 350173.7497 -14.7888 -15.4438 PRESSURE: 45111000 -102.947 -304.948 -287.529 -304.948 306.509 -235.844 -287.529 -235.844 -72.5202 GPRESSURE: 45111000 -147.754 -319.587 -272.712 -131.773 326.077 -217.018 -213.2 -260.027 13.1624 PRESSAVG: 45111000 89.2998 -2.77524 -24.7765 -2.77524 -93.1626 14.8753 -24.7765 14.8753 3.63199 GPRESSAVG: 45111000 89.8694 -4.17085 -26.3902 -1.42611 -94.5072 17.1081 -24.899 12.7448 2.93175 TIMING: 45111000 CPU: 62175.8, 0.00976305/step Wall: 62175.8, 0.00976305/step, 13.2588 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45111000 1900.1907 10493.9225 6917.3599 93.8271 -81676.6092 686.2138 0.0000 0.0000 24472.1255 -37112.9697 310.9950 -61585.0952 -36933.1413 309.9329 43.6806 63.8285 350995.9878 -0.0769 -0.5687 LDB: ============= START OF LOAD BALANCING ============== 62180.9 LDB: ============== END OF LOAD BALANCING =============== 62180.9 LDB: =============== DONE WITH MIGRATION ================ 62180.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62181.3 LDB: Largest compute 2514 load 0.045638 is 13.9% of average load 0.329442 LDB: Average compute 0.012422 is 3.8% of average load 0.329442 LDB: TIME 62181.3 LOAD: AVG 0.329442 MAX 0.356707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62181.3 LOAD: AVG 0.329442 MAX 0.356707 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62181.3 LOAD: AVG 0.329442 MAX 0.348734 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62181.3 LDB: =============== DONE WITH MIGRATION ================ 62181.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45111500 -94.4419 -14.1484 186.077 -14.1484 -204.536 -30.0989 186.077 -30.0989 -474.937 GPRESSURE: 45111500 7.37742 35.9095 67.2208 -165.286 -162.525 3.7206 129.288 -32.2352 -539.873 PRESSAVG: 45111500 50.3258 -101.43 49.932 -101.43 -46.2734 -12.6131 49.932 -12.6131 19.8313 GPRESSAVG: 45111500 50.5497 -102.527 50.7635 -100.89 -46.3753 -13.5844 49.1329 -14.8962 17.6955 TIMING: 45111500 CPU: 62180.7, 0.00974541/step Wall: 62180.7, 0.00974541/step, 13.2335 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45111500 1917.0030 10382.3872 6827.8157 85.6481 -81474.3556 664.0523 0.0000 0.0000 24241.5114 -37355.9379 308.0643 -61597.4493 -37180.5294 309.1793 -257.9717 -231.6735 350275.1556 7.9612 7.2900 PRESSURE: 45112000 -557.174 262.591 -171.657 262.591 -198.279 226.082 -171.657 226.082 84.1564 GPRESSURE: 45112000 -389.031 301.744 -211.67 93.8788 -262.193 245.539 20.6222 246.339 87.055 PRESSAVG: 45112000 40.2647 -79.8853 -24.7689 -79.8853 -20.2167 -4.55553 -24.7689 -4.55553 -44.5374 GPRESSAVG: 45112000 39.2991 -78.5927 -27.6056 -79.259 -20.9101 -4.5982 -24.1339 -3.87437 -43.5305 TIMING: 45112000 CPU: 62185.6, 0.00979798/step Wall: 62185.6, 0.00979798/step, 13.3035 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45112000 1915.9780 10410.8706 6848.5112 94.9835 -81588.0868 654.7304 0.0000 0.0000 24324.8820 -37338.1310 309.1238 -61663.0131 -37150.9796 308.5366 -223.7654 -188.0562 350536.9647 -8.1632 -8.3805 PRESSURE: 45112500 464.846 138.716 58.8202 138.716 664.648 148.57 58.8202 148.57 768.007 GPRESSURE: 45112500 481.524 68.8876 34.9464 181.361 775.604 -85.476 -42.9232 174.103 684.602 PRESSAVG: 45112500 95.1539 -30.772 30.107 -30.772 5.90535 65.5112 30.107 65.5112 21.9432 GPRESSAVG: 45112500 96.1364 -29.7179 28.7632 -29.0444 7.58176 64.8878 31.0789 67.5612 21.9182 TIMING: 45112500 CPU: 62190.5, 0.00976582/step Wall: 62190.5, 0.00976582/step, 13.2585 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45112500 1928.3510 10421.9820 6822.1012 92.7803 -81651.4587 829.6133 0.0000 0.0000 24244.0764 -37312.5545 308.0969 -61556.6309 -37140.0785 308.4424 632.5003 647.2436 350036.8665 41.0008 41.8788 LDB: ============= START OF LOAD BALANCING ============== 62196.6 LDB: ============== END OF LOAD BALANCING =============== 62196.6 LDB: =============== DONE WITH MIGRATION ================ 62196.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62197 LDB: Largest compute 2514 load 0.050164 is 15.2% of average load 0.329750 LDB: Average compute 0.012446 is 3.8% of average load 0.329750 LDB: TIME 62197 LOAD: AVG 0.32975 MAX 0.352577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62197 LOAD: AVG 0.32975 MAX 0.352577 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62197 LOAD: AVG 0.32975 MAX 0.349074 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62197 LDB: =============== DONE WITH MIGRATION ================ 62197 Info: useSync: 1 useProxySync: 0 PRESSURE: 45113000 507.679 79.8025 -222.853 79.8025 -253.489 189.362 -222.853 189.362 152.018 GPRESSURE: 45113000 437.093 67.2327 -191.498 19.4669 -93.1796 352.722 -113.795 129.595 121.455 PRESSAVG: 45113000 15.7989 -15.5306 47.0001 -15.5306 10.1199 -5.87344 47.0001 -5.87344 -27.2118 GPRESSAVG: 45113000 17.7536 -16.0189 47.8341 -16.6718 7.3759 -5.27079 46.7641 -4.75749 -28.9669 TIMING: 45113000 CPU: 62195.4, 0.00979511/step Wall: 62195.4, 0.00979512/step, 13.2969 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45113000 1895.9052 10442.5974 6875.0436 92.7587 -81746.3660 614.9614 0.0000 0.0000 24308.7318 -37516.3679 308.9185 -61825.0997 -37344.7627 308.7420 135.4028 155.1226 349947.7839 -0.4310 -1.2791 PRESSURE: 45113500 -642.061 33.0337 347.622 33.0337 -101.959 -284.055 347.622 -284.055 -96.0419 GPRESSURE: 45113500 -564.347 13.6931 246.386 -9.23988 -74.9019 -231.7 327.48 -106.383 -175.632 PRESSAVG: 45113500 53.0883 -82.8172 -0.930752 -82.8172 -54.4879 27.0921 -0.930752 27.0921 3.90028 GPRESSAVG: 45113500 52.2739 -82.9039 -1.14933 -82.5502 -55.3674 26.345 0.428634 28.0781 2.29571 TIMING: 45113500 CPU: 62200.2, 0.00975176/step Wall: 62200.2, 0.00975176/step, 13.2367 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45113500 1883.4826 10377.6313 6881.3335 93.1370 -81908.8138 772.5655 0.0000 0.0000 24452.0491 -37448.6149 310.7398 -61900.6640 -37263.4123 308.3575 -280.0207 -271.6270 349779.4008 0.8335 -0.2659 PRESSURE: 45114000 -76.7166 -236.724 -166.391 -236.724 287.539 150.39 -166.391 150.39 441.06 GPRESSURE: 45114000 -98.4408 -139.781 -183.043 -195.275 359.457 177.198 -250.879 82.7366 503.325 PRESSAVG: 45114000 45.7268 -93.7107 39.4265 -93.7107 -35.074 61.388 39.4265 61.388 17.8132 GPRESSAVG: 45114000 46.9196 -94.4597 40.4321 -93.5174 -34.552 60.6314 40.459 60.8337 16.3497 TIMING: 45114000 CPU: 62205.1, 0.00967931/step Wall: 62205.1, 0.00967931/step, 13.137 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45114000 1877.6703 10351.5998 6846.2750 94.7975 -81661.0405 805.2839 0.0000 0.0000 24440.8407 -37244.5733 310.5974 -61685.4140 -37073.7918 308.8788 217.2943 254.7806 350236.9106 9.4887 9.5725 PRESSURE: 45114500 -245.033 -126.969 137.065 -126.969 57.9463 -157.863 137.065 -157.863 -558.058 GPRESSURE: 45114500 -261.216 -238.569 78.6924 -28.4137 132.206 -226.472 84.3533 -79.7707 -559.986 PRESSAVG: 45114500 47.0772 -48.6667 50.0529 -48.6667 -48.5829 13.7464 50.0529 13.7464 3.83836 GPRESSAVG: 45114500 47.102 -46.772 48.9869 -47.5774 -47.4694 15.2643 47.9563 14.6546 6.08605 TIMING: 45114500 CPU: 62209.9, 0.00967248/step Wall: 62209.9, 0.00967248/step, 13.1264 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45114500 1893.9468 10449.7322 6894.7939 86.4414 -81422.4113 434.5244 0.0000 0.0000 24431.9794 -37230.9932 310.4848 -61662.9726 -37034.0956 308.9472 -248.3814 -229.6653 349605.3857 0.7776 1.9062 LDB: ============= START OF LOAD BALANCING ============== 62212.1 LDB: ============== END OF LOAD BALANCING =============== 62212.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62212.1 LDB: ============= START OF LOAD BALANCING ============== 62212.5 LDB: Largest compute 2503 load 0.043942 is 13.3% of average load 0.331123 LDB: Average compute 0.012532 is 3.8% of average load 0.331123 LDB: TIME 62212.5 LOAD: AVG 0.331123 MAX 0.364069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62212.5 LOAD: AVG 0.331123 MAX 0.364069 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62212.5 LOAD: AVG 0.331123 MAX 0.350804 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62212.5 LDB: =============== DONE WITH MIGRATION ================ 62212.5 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 -182.068 37.726 64.9682 37.726 4.6499 -6.13987 64.9682 -6.13987 82.3286 GPRESSURE: 45115000 -150.849 34.2607 56.3989 -20.1888 14.3484 -165.318 66.4902 -110.27 128.372 PRESSAVG: 45115000 17.4216 -31.752 -17.1247 -31.752 -18.1503 46.9714 -17.1247 46.9714 2.00864 GPRESSAVG: 45115000 16.9529 -32.2614 -15.5436 -33.3929 -18.9448 46.4827 -18.8775 47.3037 1.31079 TIMING: 45115000 CPU: 62214.8, 0.00983363/step Wall: 62214.8, 0.00983363/step, 13.3437 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45115000 1937.6985 10392.5474 6903.9288 83.8863 -81617.3438 716.0765 0.0000 0.0000 24300.5555 -37282.6509 308.8146 -61583.2064 -37111.7566 309.6495 -31.6966 -2.7095 351073.5316 0.4267 -0.2270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45115000 PRESSURE: 45115500 -176.793 30.1666 172.315 30.1666 582.864 -111.395 172.315 -111.395 185.046 GPRESSURE: 45115500 -35.8671 69.0485 254.476 41.9103 339.664 -132.29 162.169 -230.797 277.696 PRESSAVG: 45115500 42.0859 -29.0189 -22.7102 -29.0189 -10.5722 36.0639 -22.7102 36.0639 -8.28209 GPRESSAVG: 45115500 41.7434 -28.8734 -22.1914 -27.678 -10.7667 36.1567 -21.813 37.6566 -6.99 TIMING: 45115500 CPU: 62219.7, 0.00975142/step Wall: 62219.7, 0.00975142/step, 13.2308 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45115500 1894.8881 10613.2826 6897.5518 76.9352 -81607.9797 721.9759 0.0000 0.0000 24273.2844 -37130.0616 308.4681 -61403.3460 -36957.2634 309.7308 197.0390 193.8312 348960.7708 7.7439 7.9956 PRESSURE: 45116000 -518.484 -240.635 -153.377 -240.635 -85.8547 -18.9113 -153.377 -18.9113 148.191 GPRESSURE: 45116000 -348.918 -220.115 -73.4636 -270.543 -74.0831 64.584 -209.778 -86.5094 48.1167 PRESSAVG: 45116000 65.5317 -85.6968 32.4389 -85.6968 -35.0637 36.0652 32.4389 36.0652 12.0451 GPRESSAVG: 45116000 68.0936 -84.4919 33.3243 -86.0239 -35.841 36.1958 33.3691 37.3867 10.8571 TIMING: 45116000 CPU: 62224.6, 0.009746/step Wall: 62224.6, 0.009746/step, 13.2221 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45116000 1893.8011 10401.8814 6885.4097 90.1759 -81587.9530 588.4246 0.0000 0.0000 24450.5863 -37277.6740 310.7212 -61728.2603 -37094.1395 309.1582 -152.0491 -124.9615 350184.5691 14.1710 14.3699 LDB: ============= START OF LOAD BALANCING ============== 62227.8 LDB: ============== END OF LOAD BALANCING =============== 62227.8 LDB: =============== DONE WITH MIGRATION ================ 62227.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62228.1 LDB: Largest compute 2515 load 0.044012 is 13.3% of average load 0.332031 LDB: Average compute 0.012489 is 3.8% of average load 0.332031 LDB: TIME 62228.2 LOAD: AVG 0.332031 MAX 0.359487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62228.2 LOAD: AVG 0.332031 MAX 0.359487 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62228.2 LOAD: AVG 0.332031 MAX 0.350642 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62228.2 LDB: =============== DONE WITH MIGRATION ================ 62228.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45116500 -198.105 -221.694 -244.601 -221.694 -137.968 166.941 -244.601 166.941 -152.847 GPRESSURE: 45116500 -242.885 -248.36 -125.176 -49.7117 -153.741 168.673 -241.34 60.6298 -25.2976 PRESSAVG: 45116500 -63.1877 -29.4596 27.5371 -29.4596 75.3662 25.1057 27.5371 25.1057 18.032 GPRESSAVG: 45116500 -63.94 -29.9398 25.8602 -29.3398 76.1318 25.2576 28.5596 24.4367 17.9229 TIMING: 45116500 CPU: 62229.4, 0.00972196/step Wall: 62229.4, 0.00972196/step, 13.1881 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45116500 1915.1575 10551.7009 6896.7292 99.4649 -81684.7605 667.9550 0.0000 0.0000 24155.1541 -37398.5989 306.9668 -61553.7530 -37228.8347 308.7486 -162.9733 -140.6410 350720.0129 10.0702 10.0382 PRESSURE: 45117000 -59.3932 -48.8848 212.056 -48.8848 241.903 221.53 212.056 221.53 141.695 GPRESSURE: 45117000 -136.784 -19.784 180.954 -57.8372 296.387 274.664 184.355 85.9798 151.378 PRESSAVG: 45117000 25.2055 18.7371 40.7168 18.7371 -12.1268 -5.02121 40.7168 -5.02121 -18.7557 GPRESSAVG: 45117000 25.431 17.9366 40.6666 19.598 -12.4487 -7.98819 41.4987 -4.51011 -17.5423 TIMING: 45117000 CPU: 62234.3, 0.00975816/step Wall: 62234.3, 0.00975816/step, 13.2359 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45117000 1878.3121 10365.8088 6819.4733 89.6699 -81382.7397 540.5978 0.0000 0.0000 24542.1291 -37146.7487 311.8846 -61688.8779 -36968.9795 308.9314 108.0683 103.6602 349160.9120 -1.8923 -1.5200 PRESSURE: 45117500 -808.842 74.0697 -222.251 74.0697 162.753 284.528 -222.251 284.528 -438.204 GPRESSURE: 45117500 -603.828 58.2595 -167.192 -3.72851 20.3351 268.377 -217.862 314.098 -456.061 PRESSAVG: 45117500 90.4802 -36.3078 55.8697 -36.3078 -73.4297 -12.6309 55.8697 -12.6309 -17.8821 GPRESSAVG: 45117500 91.909 -35.835 55.6599 -33.7987 -74.6701 -12.3758 55.8349 -12.5588 -18.667 TIMING: 45117500 CPU: 62239.2, 0.00977027/step Wall: 62239.2, 0.00977027/step, 13.2509 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45117500 1910.9859 10347.3893 6883.6109 91.8762 -81452.9185 571.4919 0.0000 0.0000 24381.7497 -37265.8146 309.8464 -61647.5644 -37091.5074 310.1836 -361.4309 -346.5180 349528.5758 -0.2772 -0.4760 LDB: ============= START OF LOAD BALANCING ============== 62243.4 LDB: ============== END OF LOAD BALANCING =============== 62243.4 LDB: =============== DONE WITH MIGRATION ================ 62243.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62243.7 LDB: Largest compute 2515 load 0.043617 is 13.2% of average load 0.330114 LDB: Average compute 0.012456 is 3.8% of average load 0.330114 LDB: TIME 62243.7 LOAD: AVG 0.330114 MAX 0.353575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62243.8 LOAD: AVG 0.330114 MAX 0.353575 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62243.8 LOAD: AVG 0.330114 MAX 0.348869 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62243.8 LDB: =============== DONE WITH MIGRATION ================ 62243.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45118000 127.973 -34.1905 4.73523 -34.1905 111.015 -75.2632 4.73523 -75.2632 256.622 GPRESSURE: 45118000 298.276 15.3628 -61.373 55.4177 95.9514 -159.394 65.357 -185.591 138.549 PRESSAVG: 45118000 26.5683 -47.551 10.6491 -47.551 -77.0435 -3.68808 10.6491 -3.68808 6.57363 GPRESSAVG: 45118000 26.8216 -45.7591 10.8437 -49.7266 -75.8783 -3.00852 12.6797 -4.7892 5.04548 TIMING: 45118000 CPU: 62244.1, 0.00977751/step Wall: 62244.1, 0.00977751/step, 13.2594 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45118000 1904.0083 10415.1376 6910.8215 79.0820 -81868.1421 874.2258 0.0000 0.0000 24328.0997 -37356.7672 309.1647 -61684.8669 -37187.2266 308.9800 165.2032 177.5921 349432.4042 -14.6339 -14.6704 PRESSURE: 45118500 -355.202 -56.0079 454.04 -56.0079 -174.558 -16.7285 454.04 -16.7285 -157.065 GPRESSURE: 45118500 -248.698 -20.7954 450.555 -244.458 -93.9432 -65.7223 525.271 -75.1369 -317.464 PRESSAVG: 45118500 17.0365 0.936061 41.5355 0.936061 -26.2206 37.4814 41.5355 37.4814 7.43009 GPRESSAVG: 45118500 16.3439 1.74985 42.6593 0.783792 -25.3379 38.4253 40.4819 35.4902 6.9719 TIMING: 45118500 CPU: 62249, 0.00981003/step Wall: 62249, 0.00981003/step, 13.3021 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45118500 1948.4718 10458.6351 6861.3352 98.5498 -81521.7038 479.2240 0.0000 0.0000 24460.1676 -37215.3204 310.8430 -61675.4880 -37042.2939 310.0066 -228.9420 -220.0350 349860.6178 -0.5847 -0.6740 PRESSURE: 45119000 -376.2 -109.424 321.356 -109.424 35.8948 11.2975 321.356 11.2975 487.305 GPRESSURE: 45119000 -157.415 -105.71 301.486 -77.9188 -59.6135 37.6923 228.168 -24.7111 376.152 PRESSAVG: 45119000 16.3523 59.4603 30.4142 59.4603 -32.9344 31.1501 30.4142 31.1501 33.0319 GPRESSAVG: 45119000 16.2173 59.4076 31.3159 58.9867 -33.7536 29.0741 29.6569 34.255 33.2228 TIMING: 45119000 CPU: 62253.9, 0.00977772/step Wall: 62253.9, 0.00977772/step, 13.257 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45119000 1955.8482 10454.0145 6881.9882 100.6066 -81427.8994 550.2872 0.0000 0.0000 24382.4356 -37102.7191 309.8552 -61485.1548 -36929.6750 310.1636 49.0001 53.0413 351160.0741 5.4832 5.2288 LDB: ============= START OF LOAD BALANCING ============== 62259 LDB: ============== END OF LOAD BALANCING =============== 62259 LDB: =============== DONE WITH MIGRATION ================ 62259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62259.4 LDB: Largest compute 2515 load 0.042661 is 12.9% of average load 0.330222 LDB: Average compute 0.012474 is 3.8% of average load 0.330222 LDB: TIME 62259.4 LOAD: AVG 0.330222 MAX 0.352173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62259.4 LOAD: AVG 0.330222 MAX 0.352173 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62259.4 LOAD: AVG 0.330222 MAX 0.349496 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62259.4 LDB: =============== DONE WITH MIGRATION ================ 62259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45119500 -770.805 145.953 -14.9388 145.953 -259.053 57.4974 -14.9388 57.4974 -152.81 GPRESSURE: 45119500 -795.419 182.973 85.1166 155.926 -169.917 129.738 -178.536 -52.7766 -158.729 PRESSAVG: 45119500 94.5813 33.1631 56.1221 33.1631 -76.2126 -3.37679 56.1221 -3.37679 -14.4901 GPRESSAVG: 45119500 93.9053 35.5565 54.3343 33.0976 -75.7651 -3.05165 54.3449 -3.43778 -13.5394 TIMING: 45119500 CPU: 62258.8, 0.00983945/step Wall: 62258.8, 0.00983945/step, 13.3393 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45119500 1920.9562 10500.7776 6820.3296 81.7370 -81262.7298 461.7552 0.0000 0.0000 24440.6436 -37036.5306 310.5949 -61477.1742 -36863.4432 310.3891 -394.2225 -374.6886 351521.5562 1.2929 1.5336 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 135.933 21.3246 -31.9619 21.3246 -451.136 -17.7247 -31.9619 -17.7247 -195.341 GPRESSURE: 45120000 278.33 34.5118 37.5199 -57.1047 -448.587 -232.782 70.3015 52.1503 -257.087 PRESSAVG: 45120000 113.118 -55.2405 9.34454 -55.2405 -98.4323 47.3285 9.34454 47.3285 3.52032 GPRESSAVG: 45120000 113.395 -56.0244 9.67857 -55.5273 -98.2126 48.3305 10.4318 46.7459 1.84603 TIMING: 45120000 CPU: 62263.7, 0.00975931/step Wall: 62263.7, 0.00975931/step, 13.2293 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45120000 1907.1172 10549.6827 6849.0382 90.7801 -81074.8500 456.4154 0.0000 0.0000 24461.1456 -36760.6708 310.8554 -61221.8164 -36579.6543 311.5511 -170.1810 -142.4482 349573.4417 6.0686 5.6762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45120000 PRESSURE: 45120500 120.559 -217.998 8.60396 -217.998 84.4945 200.341 8.60396 200.341 606.281 GPRESSURE: 45120500 175.346 -477.088 -25.4016 -120.507 65.0865 190.888 -25.0202 204.762 655.12 PRESSAVG: 45120500 139.734 -36.2086 16.0633 -36.2086 -118.366 33.6304 16.0633 33.6304 21.1628 GPRESSAVG: 45120500 139.419 -36.6572 15.2899 -36.4605 -119.342 34.6719 16.656 33.7411 21.7235 TIMING: 45120500 CPU: 62268.6, 0.00985166/step Wall: 62268.6, 0.00985166/step, 13.3531 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45120500 1910.9332 10543.4296 6864.6630 93.5291 -81318.1210 683.4489 0.0000 0.0000 24512.5447 -36709.5723 311.5086 -61222.1171 -36538.5622 311.3665 270.4449 298.5177 351359.4324 14.1769 13.9334 LDB: ============= START OF LOAD BALANCING ============== 62274.7 LDB: ============== END OF LOAD BALANCING =============== 62274.7 LDB: =============== DONE WITH MIGRATION ================ 62274.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62275.1 LDB: Largest compute 2515 load 0.043169 is 13.1% of average load 0.329775 LDB: Average compute 0.012437 is 3.8% of average load 0.329775 LDB: TIME 62275.1 LOAD: AVG 0.329775 MAX 0.359406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62275.1 LOAD: AVG 0.329775 MAX 0.359406 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62275.1 LOAD: AVG 0.329775 MAX 0.347917 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62275.1 LDB: =============== DONE WITH MIGRATION ================ 62275.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45121000 310.76 -222 243.073 -222 -613.434 181.62 243.073 181.62 -170.329 GPRESSURE: 45121000 305.191 -166.99 152.398 -100.551 -531.277 34.4405 181.736 253.206 -153.977 PRESSAVG: 45121000 116.273 -86.478 40.4652 -86.478 -85.8862 -0.290728 40.4652 -0.290728 -13.6531 GPRESSAVG: 45121000 117.398 -86.5369 39.1321 -86.4824 -83.3008 -0.286179 39.7259 0.246715 -14.0032 TIMING: 45121000 CPU: 62273.5, 0.00978419/step Wall: 62273.5, 0.00978419/step, 13.2603 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45121000 1929.5592 10506.3297 6917.2112 84.7394 -81551.9724 774.8901 0.0000 0.0000 24382.4112 -36956.8315 309.8549 -61339.2428 -36782.4039 310.8046 -157.6679 -126.6878 351163.5342 5.5778 6.6979 PRESSURE: 45121500 -581.986 54.0344 -233.665 54.0344 -673.219 -475.574 -233.665 -475.574 -192.262 GPRESSURE: 45121500 -446.882 73.9659 -220.91 227.17 -772.245 -156.156 -150.083 -346.753 -143.177 PRESSAVG: 45121500 64.2637 -89.097 -6.72726 -89.097 -84.6829 15.8601 -6.72726 15.8601 3.7825 GPRESSAVG: 45121500 65.5702 -88.3475 -6.32282 -89.1765 -85.3318 15.5399 -9.2371 16.4154 6.56069 TIMING: 45121500 CPU: 62278.4, 0.00970511/step Wall: 62278.4, 0.00970511/step, 13.1518 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45121500 1901.3935 10536.7196 6839.8316 88.0864 -81399.7561 479.2995 0.0000 0.0000 24336.2786 -37218.1468 309.2686 -61554.4254 -37039.7766 310.5192 -482.4890 -454.1012 350973.8931 -5.5456 -4.4003 PRESSURE: 45122000 207.146 -52.2903 335.396 -52.2903 242.981 -112.073 335.396 -112.073 478.856 GPRESSURE: 45122000 163.534 51.8081 416.197 -50.5533 214.864 -44.6772 483.831 -18.5804 542.135 PRESSAVG: 45122000 33.7292 -1.77714 2.20069 -1.77714 -16.6754 40.8486 2.20069 40.8486 14.1343 GPRESSAVG: 45122000 32.6194 0.0832935 2.85772 -1.44614 -14.7621 40.7161 4.69635 40.8661 13.6568 TIMING: 45122000 CPU: 62283.2, 0.00966222/step Wall: 62283.2, 0.00966222/step, 13.0923 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45122000 1892.1200 10329.3467 6868.1448 85.8125 -81587.2987 788.6988 0.0000 0.0000 24642.4225 -36980.7533 313.1591 -61623.1758 -36795.4613 311.2344 309.6612 306.8442 351111.3120 10.3960 10.5047 PRESSURE: 45122500 -437.987 40.4778 -149.156 40.4778 -337.357 -71.1864 -149.156 -71.1864 -833.685 GPRESSURE: 45122500 -413.707 266.036 -217.009 -72.8326 -287.985 -145.631 -71.0524 -87.5421 -852.309 PRESSAVG: 45122500 4.45796 -17.6207 42.227 -17.6207 10.171 -24.5645 42.227 -24.5645 10.1585 GPRESSAVG: 45122500 4.27657 -18.5552 41.6917 -17.6414 9.77326 -23.4636 41.7623 -23.9696 11.4028 TIMING: 45122500 CPU: 62288.1, 0.00972281/step Wall: 62288.1, 0.00972281/step, 13.1731 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45122500 1923.0168 10464.0519 6887.1839 89.8473 -81350.9728 504.9908 0.0000 0.0000 24493.1869 -36988.6952 311.2626 -61481.8820 -36807.5338 310.6259 -536.3430 -518.0005 351105.7588 8.2625 8.4842 LDB: ============= START OF LOAD BALANCING ============== 62290.2 LDB: ============== END OF LOAD BALANCING =============== 62290.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62290.2 LDB: ============= START OF LOAD BALANCING ============== 62290.6 LDB: Largest compute 2523 load 0.045477 is 13.8% of average load 0.329856 LDB: Average compute 0.012468 is 3.8% of average load 0.329856 LDB: TIME 62290.6 LOAD: AVG 0.329856 MAX 0.355191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62290.6 LOAD: AVG 0.329856 MAX 0.355191 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62290.6 LOAD: AVG 0.329856 MAX 0.349055 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62290.6 LDB: =============== DONE WITH MIGRATION ================ 62290.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45123000 -345.284 147.638 -581.836 147.638 -140.958 -150.982 -581.836 -150.982 -227.612 GPRESSURE: 45123000 -274.217 126.368 -554.325 107.774 -63.9727 -14.7768 -592.122 -241.045 -291.217 PRESSAVG: 45123000 13.0138 17.3059 -47.7735 17.3059 19.3709 28.6582 -47.7735 28.6582 -19.9282 GPRESSAVG: 45123000 12.2785 16.6997 -48.9281 17.6593 18.4962 28.9756 -47.4287 27.6046 -20.0627 TIMING: 45123000 CPU: 62292.9, 0.0096765/step Wall: 62292.9, 0.0096765/step, 13.109 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45123000 1972.1900 10544.3433 6835.9991 103.0928 -81702.3953 823.6019 0.0000 0.0000 24385.2208 -37037.9475 309.8906 -61423.1683 -36864.6615 311.1196 -237.9515 -209.8021 349705.2322 4.1522 3.5707 PRESSURE: 45123500 -677.272 -288.428 -186.087 -288.428 -147.469 -152.85 -186.087 -152.85 148.734 GPRESSURE: 45123500 -581.803 -235.863 -283.336 -242.125 -193.412 -250.079 -96.7661 36.3218 174.571 PRESSAVG: 45123500 0.04415 -7.5573 -16.8321 -7.5573 8.86366 -21.1066 -16.8321 -21.1066 -17.282 GPRESSAVG: 45123500 -1.86735 -7.7497 -16.3586 -7.51681 12.1567 -21.7521 -17.1003 -21.2042 -17.0446 TIMING: 45123500 CPU: 62297.7, 0.00966697/step Wall: 62297.7, 0.00966697/step, 13.0947 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45123500 1872.8636 10433.1781 6853.3141 98.5181 -81432.9977 494.0569 0.0000 0.0000 24378.7910 -37302.2758 309.8088 -61681.0668 -37128.1117 310.0726 -225.3359 -200.2147 350733.4513 -2.7914 -2.2517 PRESSURE: 45124000 -116.334 -296.743 -322.248 -296.743 -114.243 -198.608 -322.248 -198.608 -123.999 GPRESSURE: 45124000 -142.946 -264.795 -254.151 -133.018 -94.1444 -26.0976 -218.008 -229.398 -145.417 PRESSAVG: 45124000 -6.04216 -21.1509 23.4127 -21.1509 28.8338 -43.3864 23.4127 -43.3864 -16.4421 GPRESSAVG: 45124000 -6.92759 -19.1405 22.8336 -22.9801 29.7694 -42.8931 24.0302 -42.8673 -15.692 TIMING: 45124000 CPU: 62302.6, 0.00969191/step Wall: 62302.6, 0.00969191/step, 13.1271 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45124000 1862.7349 10400.0731 6915.9246 85.4281 -81313.1714 536.7750 0.0000 0.0000 24475.3164 -37036.9192 311.0355 -61512.2357 -36854.2932 309.2792 -118.1921 -127.5025 349269.3991 2.1165 2.3833 LDB: ============= START OF LOAD BALANCING ============== 62305.7 LDB: ============== END OF LOAD BALANCING =============== 62305.7 LDB: =============== DONE WITH MIGRATION ================ 62305.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62306.1 LDB: Largest compute 2514 load 0.042461 is 12.8% of average load 0.331137 LDB: Average compute 0.012482 is 3.8% of average load 0.331137 LDB: TIME 62306.1 LOAD: AVG 0.331137 MAX 0.351111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62306.1 LOAD: AVG 0.331137 MAX 0.351111 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62306.1 LOAD: AVG 0.331137 MAX 0.349877 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62306.1 LDB: =============== DONE WITH MIGRATION ================ 62306.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45124500 166.629 -292.881 -284.792 -292.881 110.219 -51.9415 -284.792 -51.9415 194.241 GPRESSURE: 45124500 96.9406 -188.395 -257.177 -252.495 263.763 73.6629 -264.593 53.3371 222.277 PRESSAVG: 45124500 -39.8324 -24.98 -49.3352 -24.98 55.4987 -36.3851 -49.3352 -36.3851 -13.133 GPRESSAVG: 45124500 -38.5649 -24.7327 -47.8576 -24.9488 55.4848 -35.9588 -51.4759 -34.0611 -14.6837 TIMING: 45124500 CPU: 62307.4, 0.00970892/step Wall: 62307.4, 0.00970892/step, 13.1488 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45124500 1891.0305 10364.3810 6877.5747 93.0595 -81596.5786 776.1806 0.0000 0.0000 24476.9479 -37117.4044 311.0562 -61594.3524 -36945.9967 310.1359 157.0300 194.3270 349205.9306 0.8444 0.7454 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 -37.8484 -111.015 -354.456 -111.015 -290.233 36.1992 -354.456 36.1992 189.982 GPRESSURE: 45125000 -161.371 -203.521 -325.215 -70.7866 -214.571 126.908 -287.243 -335.982 196.456 PRESSAVG: 45125000 -79.9331 -18.0112 18.3891 -18.0112 13.995 -12.1239 18.3891 -12.1239 25.6332 GPRESSAVG: 45125000 -80.5721 -19.1987 16.9267 -18.942 14.1383 -12.934 18.8039 -11.6167 23.5686 TIMING: 45125000 CPU: 62312.3, 0.00965292/step Wall: 62312.3, 0.00965292/step, 13.0717 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45125000 1846.6343 10458.3633 6876.0770 98.1805 -81388.5204 595.9577 0.0000 0.0000 24485.3279 -37027.9798 311.1627 -61513.3077 -36841.1594 310.6142 -46.0330 -59.8287 350953.8564 -13.4350 -14.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45125000 PRESSURE: 45125500 284.859 79.0215 -126.18 79.0215 -35.1982 -443.185 -126.18 -443.185 603.679 GPRESSURE: 45125500 271.577 9.7843 -107.655 115.139 3.6559 -524.556 -18.1475 -304.763 660.772 PRESSAVG: 45125500 -12.9126 29.2516 22.3296 29.2516 -11.9876 2.6878 22.3296 2.6878 13.0577 GPRESSAVG: 45125500 -14.2509 28.1114 22.7529 29.1542 -12.195 2.54588 23.6198 3.38515 13.6405 TIMING: 45125500 CPU: 62317.1, 0.00974194/step Wall: 62317.1, 0.00974194/step, 13.1909 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45125500 1892.3755 10442.4935 6842.5166 102.7839 -81617.2070 795.7883 0.0000 0.0000 24449.3685 -37091.8808 310.7058 -61541.2493 -36910.9451 309.8986 284.4466 312.0015 350592.8654 -3.9475 -4.2685 LDB: ============= START OF LOAD BALANCING ============== 62321.2 LDB: ============== END OF LOAD BALANCING =============== 62321.2 LDB: =============== DONE WITH MIGRATION ================ 62321.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62321.6 LDB: Largest compute 2514 load 0.044868 is 13.6% of average load 0.328923 LDB: Average compute 0.012464 is 3.8% of average load 0.328923 LDB: TIME 62321.6 LOAD: AVG 0.328923 MAX 0.35085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62321.6 LOAD: AVG 0.328923 MAX 0.35085 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62321.6 LOAD: AVG 0.328923 MAX 0.348113 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62321.6 LDB: =============== DONE WITH MIGRATION ================ 62321.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45126000 -369.064 592.71 171.699 592.71 143.476 348.416 171.699 348.416 185.004 GPRESSURE: 45126000 -351.399 616.728 -31.4439 621.611 195.737 95.4077 219.099 247.187 144.238 PRESSAVG: 45126000 -4.25721 -2.25193 63.9105 -2.25193 -22.1491 -2.29864 63.9105 -2.29864 27.8328 GPRESSAVG: 45126000 -4.16391 -1.52209 65.5636 -1.9768 -22.4084 -1.49257 64.8993 -1.19777 28.3329 TIMING: 45126000 CPU: 62322, 0.00965833/step Wall: 62322, 0.00965834/step, 13.0763 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45126000 1976.0882 10374.0533 6923.3322 93.3410 -81714.8301 795.4153 0.0000 0.0000 24080.9011 -37471.6991 306.0232 -61552.6001 -37285.9613 309.1336 -13.5283 -3.8079 350098.0788 0.4755 0.5869 PRESSURE: 45126500 203.892 214.264 -78.8248 214.264 -58.3491 -134.292 -78.8248 -134.292 147.291 GPRESSURE: 45126500 143.741 230.397 -24.0089 1.0762 -80.8239 -167.85 -198.346 -122.743 256.937 PRESSAVG: 45126500 86.1624 55.2578 39.703 55.2578 -29.4248 -30.0732 39.703 -30.0732 7.27327 GPRESSAVG: 45126500 87.6899 54.6407 39.6498 54.4418 -30.2743 -31.1455 38.9138 -30.2648 6.09104 TIMING: 45126500 CPU: 62326.8, 0.00969367/step Wall: 62326.8, 0.00969367/step, 13.1228 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45126500 1927.2707 10483.7216 6916.8587 82.4089 -81978.5564 938.6551 0.0000 0.0000 24423.6021 -37206.0392 310.3783 -61629.6413 -37026.5947 309.0117 97.6114 106.6179 348774.9698 21.3370 21.1689 PRESSURE: 45127000 68.3905 106.143 -92.1824 106.143 -422.349 253.564 -92.1824 253.564 -225.6 GPRESSURE: 45127000 8.18219 24.8082 -156.135 90.8948 -264.67 154.8 -164.056 237.09 -257.692 PRESSAVG: 45127000 27.6242 54.5607 22.1992 54.5607 33.8945 -4.1534 22.1992 -4.1534 47.7039 GPRESSAVG: 45127000 27.3078 54.4103 21.8132 54.236 34.447 -3.11432 22.3473 -3.80994 47.7784 TIMING: 45127000 CPU: 62331.6, 0.00966985/step Wall: 62331.6, 0.00966985/step, 13.0892 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45127000 1911.2588 10386.9122 6944.7882 97.2432 -81518.8624 611.1241 0.0000 0.0000 24350.2834 -37217.2525 309.4466 -61567.5359 -37039.1050 310.0524 -193.1863 -171.3933 349518.0505 36.4075 36.5111 LDB: ============= START OF LOAD BALANCING ============== 62336.7 LDB: ============== END OF LOAD BALANCING =============== 62336.7 LDB: =============== DONE WITH MIGRATION ================ 62336.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62337.1 LDB: Largest compute 78 load 0.043744 is 13.2% of average load 0.330144 LDB: Average compute 0.012499 is 3.8% of average load 0.330144 LDB: TIME 62337.1 LOAD: AVG 0.330144 MAX 0.356745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62337.1 LOAD: AVG 0.330144 MAX 0.356745 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62337.1 LOAD: AVG 0.330144 MAX 0.349777 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62337.1 LDB: =============== DONE WITH MIGRATION ================ 62337.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45127500 -14.9011 128.81 -118.462 128.81 -226.546 -492.808 -118.462 -492.808 10.3074 GPRESSURE: 45127500 -73.458 161.308 -101.289 59.5625 -73.4681 -433.194 -129.814 -349.591 -2.87121 PRESSAVG: 45127500 -15.5064 29.126 20.2704 29.126 29.9177 17.0884 20.2704 17.0884 14.3815 GPRESSAVG: 45127500 -15.0754 28.7648 19.1587 28.4424 30.0104 16.3069 21.2157 17.1723 14.5816 TIMING: 45127500 CPU: 62336.5, 0.00971433/step Wall: 62336.5, 0.00971433/step, 13.1481 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45127500 1908.9427 10405.4795 6903.3970 93.1900 -81412.9879 566.2209 0.0000 0.0000 24337.3135 -37198.4443 309.2817 -61535.7578 -37012.8696 310.2697 -77.0464 -49.9324 350128.8556 9.5976 9.8389 PRESSURE: 45128000 -9.41145 227.422 -79.7219 227.422 -422.95 -397.319 -79.7219 -397.319 128.41 GPRESSURE: 45128000 -136.316 172.191 -57.6079 261.787 -232.492 -392.688 -204.842 -345.479 23.0154 PRESSAVG: 45128000 13.9692 53.596 10.5681 53.596 9.36845 -35.4229 10.5681 -35.4229 14.1738 GPRESSAVG: 45128000 13.8863 55.4329 12.4683 52.7289 8.09866 -33.6708 9.34735 -34.7427 13.4172 TIMING: 45128000 CPU: 62341.3, 0.00965454/step Wall: 62341.3, 0.00965454/step, 13.0658 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45128000 1930.3594 10387.0381 6895.8136 95.7956 -81378.7319 335.8132 0.0000 0.0000 24418.4304 -37315.4815 310.3126 -61733.9120 -37136.6543 309.5139 -101.3172 -115.2641 349490.6977 12.5038 11.8007 PRESSURE: 45128500 336.673 -299.225 -158.08 -299.225 -347.193 -76.1024 -158.08 -76.1024 -508.403 GPRESSURE: 45128500 337.012 -283.137 -124.868 -346.79 -373.804 -36.6932 -113.408 -14.6778 -409.253 PRESSAVG: 45128500 6.79307 36.7462 75.0149 36.7462 27.9456 -37.8493 75.0149 -37.8493 -30.6107 GPRESSAVG: 45128500 5.76745 37.8451 74.8076 37.5701 28.0732 -38.3173 74.2839 -36.0844 -29.7498 TIMING: 45128500 CPU: 62346.2, 0.00972672/step Wall: 62346.2, 0.00972672/step, 13.1621 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45128500 1946.4313 10530.2919 6879.4064 86.7342 -81630.8054 593.1386 0.0000 0.0000 24345.7067 -37249.0963 309.3884 -61594.8030 -37079.0734 309.5554 -172.9743 -148.6816 349008.5697 1.3760 1.3636 LDB: ============= START OF LOAD BALANCING ============== 62352.2 LDB: ============== END OF LOAD BALANCING =============== 62352.2 LDB: =============== DONE WITH MIGRATION ================ 62352.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62352.6 LDB: Largest compute 91 load 0.043531 is 13.2% of average load 0.330886 LDB: Average compute 0.012497 is 3.8% of average load 0.330886 LDB: TIME 62352.6 LOAD: AVG 0.330886 MAX 0.358578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62352.6 LOAD: AVG 0.330886 MAX 0.358578 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62352.6 LOAD: AVG 0.330886 MAX 0.3504 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62352.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62352.6 PRESSURE: 45129000 387.426 -310.675 139.896 -310.675 -217.334 -332.809 139.896 -332.809 -260.073 GPRESSURE: 45129000 309.684 -257.201 128.276 -308.332 -101.875 -138.704 117.667 -357.492 -223.967 PRESSAVG: 45129000 5.41043 -17.8637 7.16797 -17.8637 10.1618 -60.0531 7.16797 -60.0531 -3.04806 GPRESSAVG: 45129000 4.40074 -20.2776 8.44394 -16.0908 10.0555 -60.5798 8.91412 -57.7721 -3.83738 TIMING: 45129000 CPU: 62351, 0.00968617/step Wall: 62351, 0.00968617/step, 13.1059 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45129000 1916.2401 10469.2362 6887.4010 89.8770 -81485.3424 541.4448 0.0000 0.0000 24522.1455 -37058.9978 311.6306 -61581.1433 -36876.0486 310.3212 -29.9936 -5.3860 349210.4970 4.1747 3.5396 PRESSURE: 45129500 -429.514 93.4345 -300.942 93.4345 -691.852 178.359 -300.942 178.359 688.496 GPRESSURE: 45129500 -521.349 119.955 -19.423 230.154 -631.82 99.5376 -225.679 192.787 761.659 PRESSAVG: 45129500 -28.5496 13.5834 46.0599 13.5834 38.0671 -68.8264 46.0599 -68.8264 0.583529 GPRESSAVG: 45129500 -27.2129 12.6769 43.3642 12.557 39.5197 -69.1831 47.8477 -69.7714 0.306171 TIMING: 45129500 CPU: 62355.9, 0.00970793/step Wall: 62355.9, 0.00970792/step, 13.134 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45129500 1874.5409 10520.2782 6897.7966 93.0052 -81300.2121 444.7095 0.0000 0.0000 24373.0192 -37096.8625 309.7355 -61469.8817 -36913.1937 310.0764 -144.2900 -130.5033 349985.4782 3.3670 4.2043 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 -127.087 328.898 -127.421 328.898 114.21 75.7795 -127.421 75.7795 -48.114 GPRESSURE: 45130000 -63.0859 96.9878 -74.7148 254.202 92.6555 207.483 -117.603 45.7748 -72.9584 PRESSAVG: 45130000 58.3702 1.58395 2.34025 1.58395 -5.0913 -32.6507 2.34025 -32.6507 -20.6923 GPRESSAVG: 45130000 58.5142 -0.715193 3.6331 0.483524 -5.16348 -31.9104 1.76016 -34.6277 -20.4821 TIMING: 45130000 CPU: 62360.8, 0.00978739/step Wall: 62360.8, 0.00978739/step, 13.2402 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45130000 1981.7846 10442.7044 6847.1348 84.3445 -81560.7298 673.6410 0.0000 0.0000 24476.3548 -37054.7655 311.0487 -61531.1204 -36873.4616 311.3374 -20.3304 -14.4629 350379.1544 10.8622 10.9562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45130000 PRESSURE: 45130500 -147.289 -54.8362 -5.55006 -54.8362 -186.898 422.229 -5.55006 422.229 20.3223 GPRESSURE: 45130500 -79.4232 30.4694 -123.583 47.5727 -100.943 316.956 -14.519 467.751 25.9573 PRESSAVG: 45130500 18.9441 52.9065 34.8747 52.9065 -46.0366 -5.69773 34.8747 -5.69773 -43.3883 GPRESSAVG: 45130500 21.0478 52.2076 32.2354 51.7798 -46.2107 -5.6735 36.4162 -3.94887 -44.7043 TIMING: 45130500 CPU: 62365.7, 0.00976121/step Wall: 62365.7, 0.00976121/step, 13.2034 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45130500 1924.5440 10488.0557 6891.4449 76.2560 -81308.9049 470.5275 0.0000 0.0000 24438.4355 -37019.6414 310.5668 -61458.0768 -36839.0383 310.7961 -104.6219 -51.4696 350752.5449 -23.4936 -23.2891 LDB: ============= START OF LOAD BALANCING ============== 62367.8 LDB: ============== END OF LOAD BALANCING =============== 62367.8 LDB: =============== DONE WITH MIGRATION ================ 62367.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62368.2 LDB: Largest compute 2527 load 0.042669 is 12.9% of average load 0.329520 LDB: Average compute 0.012450 is 3.8% of average load 0.329520 LDB: TIME 62368.2 LOAD: AVG 0.32952 MAX 0.348959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62368.2 LOAD: AVG 0.32952 MAX 0.348959 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62368.2 LOAD: AVG 0.32952 MAX 0.348959 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62368.2 LDB: =============== DONE WITH MIGRATION ================ 62368.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45131000 -397.515 234.716 348.627 234.716 -445.63 7.44191 348.627 7.44191 -852.457 GPRESSURE: 45131000 -360.603 163.564 178.015 232.698 -509.304 -9.35898 404.875 -67.8537 -805.294 PRESSAVG: 45131000 11.7298 -21.8371 12.0455 -21.8371 -42.4274 -39.1148 12.0455 -39.1148 11.636 GPRESSAVG: 45131000 13.0182 -21.8885 9.99915 -21.8717 -42.3254 -39.1185 13.8635 -37.4841 10.8501 TIMING: 45131000 CPU: 62370.5, 0.00968145/step Wall: 62370.5, 0.00968145/step, 13.0942 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45131000 1905.7235 10400.3849 6877.6490 92.6691 -81200.0526 330.0617 0.0000 0.0000 24243.2099 -37350.3546 308.0859 -61593.5645 -37167.7336 309.3011 -565.2007 -558.4003 350115.6499 -6.3539 -6.1524 PRESSURE: 45131500 -294.817 -201.904 162.172 -201.904 -372.859 -53.1748 162.172 -53.1748 -359.51 GPRESSURE: 45131500 -361.273 -302.19 51.808 -206.33 -402.717 -49.5794 148.536 35.2804 -234.089 PRESSAVG: 45131500 -12.4667 0.983049 36.1438 0.983049 12.4078 -32.8796 36.1438 -32.8796 -9.19455 GPRESSAVG: 45131500 -14.2886 -0.953702 35.5752 1.96026 13.6591 -31.554 35.3468 -32.5219 -8.0624 TIMING: 45131500 CPU: 62375.3, 0.00968313/step Wall: 62375.3, 0.00968314/step, 13.0951 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45131500 1917.4579 10361.1495 6940.0756 90.6139 -81318.8791 537.3363 0.0000 0.0000 24409.1871 -37063.0588 310.1951 -61472.2459 -36884.9330 309.9919 -342.3951 -332.6932 350914.0062 -3.0845 -2.8973 PRESSURE: 45132000 -188.045 78.098 -536.064 78.098 -100.469 -10.0512 -536.064 -10.0512 -476.902 GPRESSURE: 45132000 -122.105 66.4729 -466.634 79.1927 -76.3242 -91.5269 -416.067 68.4095 -461.688 PRESSAVG: 45132000 68.4269 -29.0695 34.3891 -29.0695 -55.6827 37.0311 34.3891 37.0311 -21.3048 GPRESSAVG: 45132000 68.7348 -28.4605 36.4094 -32.31 -56.1586 36.9076 34.7693 39.6564 -21.5522 TIMING: 45132000 CPU: 62380.2, 0.00968078/step Wall: 62380.2, 0.00968078/step, 13.0906 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45132000 1974.3994 10371.5868 6899.7119 88.1357 -81328.6801 576.7909 0.0000 0.0000 24502.3333 -36915.7222 311.3788 -61418.0555 -36730.5844 309.9251 -255.1388 -220.0389 351098.4448 -2.8535 -2.9920 LDB: ============= START OF LOAD BALANCING ============== 62383.3 LDB: ============== END OF LOAD BALANCING =============== 62383.3 LDB: =============== DONE WITH MIGRATION ================ 62383.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62383.7 LDB: Largest compute 2514 load 0.043530 is 13.2% of average load 0.329223 LDB: Average compute 0.012461 is 3.8% of average load 0.329223 LDB: TIME 62383.7 LOAD: AVG 0.329223 MAX 0.357275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62383.7 LOAD: AVG 0.329223 MAX 0.357275 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62383.7 LOAD: AVG 0.329223 MAX 0.347162 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62383.7 LDB: =============== DONE WITH MIGRATION ================ 62383.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45132500 190.637 -21.8998 150.635 -21.8998 -360.755 -531.381 150.635 -531.381 -49.0993 GPRESSURE: 45132500 -23.4004 76.1304 47.3101 -247.886 -160.984 -420.462 268.402 -356.869 -14.5247 PRESSAVG: 45132500 57.515 113.389 9.727 113.389 -17.333 54.9713 9.727 54.9713 -1.86867 GPRESSAVG: 45132500 57.3929 112.384 9.67055 114.505 -17.406 57.0379 8.65203 55.1367 -1.72727 TIMING: 45132500 CPU: 62385, 0.00960627/step Wall: 62385, 0.00960627/step, 12.9885 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45132500 1923.7453 10530.0315 6826.1462 90.6598 -81238.3566 656.5811 0.0000 0.0000 24516.6724 -36694.5204 311.5611 -61211.1928 -36522.7989 312.0884 -73.0725 -66.3031 349894.8267 12.7711 12.7532 PRESSURE: 45133000 622.905 170.043 347.217 170.043 360.684 -35.9137 347.217 -35.9137 441.273 GPRESSURE: 45133000 693.203 74.2156 270.765 157.463 358.958 -117.837 162.301 19.7004 438.095 PRESSAVG: 45133000 59.8613 51.83 15.1831 51.83 0.0666771 38.5778 15.1831 38.5778 15.4422 GPRESSAVG: 45133000 59.6663 49.7352 14.9796 52.8681 -0.496106 37.7 14.1347 36.2743 16.0302 TIMING: 45133000 CPU: 62389.8, 0.00972699/step Wall: 62389.8, 0.00972698/step, 13.1503 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45133000 1879.0993 10285.2050 6794.4679 90.4459 -81479.8193 694.0946 0.0000 0.0000 24467.4187 -37269.0878 310.9351 -61736.5066 -37091.7190 310.9934 474.9541 496.7518 349058.6349 25.1234 25.0668 PRESSURE: 45133500 493.827 -100.817 423.466 -100.817 -220.259 -249.288 423.466 -249.288 -287.249 GPRESSURE: 45133500 298.951 -58.3349 327.496 -44.0746 -142.928 -360.167 269.352 -151.896 -112.517 PRESSAVG: 45133500 72.7086 17.2209 56.2634 17.2209 -40.546 -12.7412 56.2634 -12.7412 -5.40084 GPRESSAVG: 45133500 73.045 16.4225 55.6544 17.7514 -40.2232 -12.9745 56.5941 -10.8428 -3.74453 TIMING: 45133500 CPU: 62394.7, 0.00968638/step Wall: 62394.7, 0.00968638/step, 13.0941 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45133500 1912.7204 10329.0707 6895.8779 94.0829 -81762.6153 870.3794 0.0000 0.0000 24287.0329 -37373.4512 308.6428 -61660.4841 -37197.7375 309.3299 -4.5602 14.5024 349455.3270 8.9206 9.6924 LDB: ============= START OF LOAD BALANCING ============== 62398.8 LDB: ============== END OF LOAD BALANCING =============== 62398.8 LDB: =============== DONE WITH MIGRATION ================ 62398.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62399.2 LDB: Largest compute 78 load 0.043171 is 13.0% of average load 0.331036 LDB: Average compute 0.012494 is 3.8% of average load 0.331036 LDB: TIME 62399.2 LOAD: AVG 0.331036 MAX 0.349762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62399.2 LOAD: AVG 0.331036 MAX 0.349762 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62399.2 LOAD: AVG 0.331036 MAX 0.349762 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62399.2 LDB: =============== DONE WITH MIGRATION ================ 62399.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45134000 -67.2937 -329.707 498.766 -329.707 -330.596 -311.175 498.766 -311.175 -150.128 GPRESSURE: 45134000 28.5476 -268.506 472.512 -369.33 -336.589 -478.093 336.811 -166.751 -91.0752 PRESSAVG: 45134000 17.583 -44.5322 36.519 -44.5322 49.4395 -34.3291 36.519 -34.3291 25.7681 GPRESSAVG: 45134000 17.3271 -44.548 39.0297 -43.519 47.9878 -35.0824 37.719 -36.138 26.4912 TIMING: 45134000 CPU: 62399.5, 0.00968799/step Wall: 62399.5, 0.00968799/step, 13.0949 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45134000 1923.0067 10538.4651 6886.5848 75.8133 -81669.5790 613.9713 0.0000 0.0000 24255.9797 -37375.7581 308.2481 -61631.7378 -37211.9807 308.5897 -182.6726 -133.0390 349927.5620 30.9302 30.6020 PRESSURE: 45134500 -299.762 293.197 -2.67248 293.197 248.754 98.9872 -2.67248 98.9872 223.321 GPRESSURE: 45134500 -327.777 299.463 120.723 268.435 185.695 118.873 42.2211 33.5728 337.737 PRESSAVG: 45134500 -28.1084 0.27659 32.7836 0.27659 9.87542 -51.4901 32.7836 -51.4901 9.05596 GPRESSAVG: 45134500 -26.2869 2.31433 32.9185 -1.05935 8.49124 -54.3945 33.6512 -49.9845 8.74479 TIMING: 45134500 CPU: 62404.4, 0.00972267/step Wall: 62404.4, 0.00972267/step, 13.1405 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45134500 1928.2360 10441.3765 6905.2984 82.6108 -81508.1272 549.0609 0.0000 0.0000 24291.3265 -37310.2181 308.6973 -61601.5446 -37135.2344 309.2463 57.4376 65.2186 349332.1350 -3.0590 -3.0169 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 -103.143 33.124 303.685 33.124 -81.8866 -370.358 303.685 -370.358 6.52698 GPRESSURE: 45135000 -110.293 150.185 202.213 37.8559 -112.047 -334.094 344.553 -437.476 68.2607 PRESSAVG: 45135000 -53.795 -31.084 41.4527 -31.084 -8.62877 -52.5597 41.4527 -52.5597 5.86585 GPRESSAVG: 45135000 -52.9408 -32.8379 39.7216 -31.1932 -7.34295 -53.8903 40.6353 -52.3125 6.99441 TIMING: 45135000 CPU: 62409.3, 0.00972366/step Wall: 62409.3, 0.00972366/step, 13.1405 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45135000 1893.9330 10299.3881 6882.0931 86.8434 -81412.3093 513.1431 0.0000 0.0000 24539.2729 -37197.6357 311.8483 -61736.9086 -37009.4805 309.7702 -59.5008 -51.3597 349959.7519 -18.8527 -17.7631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45135000 LDB: ============= START OF LOAD BALANCING ============== 62414.3 LDB: ============== END OF LOAD BALANCING =============== 62414.3 LDB: =============== DONE WITH MIGRATION ================ 62414.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62414.7 LDB: Largest compute 2527 load 0.041842 is 12.7% of average load 0.329442 LDB: Average compute 0.012505 is 3.8% of average load 0.329442 LDB: TIME 62414.7 LOAD: AVG 0.329442 MAX 0.352502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62414.7 LOAD: AVG 0.329442 MAX 0.352502 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62414.7 LOAD: AVG 0.329442 MAX 0.348781 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62414.7 LDB: =============== DONE WITH MIGRATION ================ 62414.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45135500 111.639 -19.4026 55.2117 -19.4026 451.423 -261.814 55.2117 -261.814 -54.4372 GPRESSURE: 45135500 136.104 62.004 6.50913 51.2547 350.224 -154.812 168.207 -226.395 -50.2424 PRESSAVG: 45135500 -35.6847 2.30334 26.5351 2.30334 0.432722 -94.0269 26.5351 -94.0269 6.23751 GPRESSAVG: 45135500 -36.2005 1.75453 27.7815 1.97894 0.986962 -92.8772 25.5988 -95.4584 4.67751 TIMING: 45135500 CPU: 62414.1, 0.00968019/step Wall: 62414.1, 0.00968019/step, 13.0804 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45135500 1955.7224 10523.9771 6902.5208 90.6783 -81516.4385 626.9890 0.0000 0.0000 24446.8363 -36969.7146 310.6736 -61416.5509 -36788.1671 310.5227 169.5417 145.3619 348881.4719 -9.6715 -10.1787 PRESSURE: 45136000 -425.466 239.489 -0.848068 239.489 -498.592 -123.575 -0.848068 -123.575 -619.18 GPRESSURE: 45136000 -571.762 251.889 39.7825 165.858 -343.499 -80.3677 -32.9639 -93.9622 -607.694 PRESSAVG: 45136000 -26.0294 26.7885 -28.0588 26.7885 29.3591 -83.1516 -28.0588 -83.1516 -25.029 GPRESSAVG: 45136000 -28.4825 26.8866 -27.3708 26.467 29.7762 -82.5474 -28.5752 -81.1951 -24.9126 TIMING: 45136000 CPU: 62419, 0.00972552/step Wall: 62419, 0.00972552/step, 13.1403 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45136000 1917.4628 10508.3224 6901.2640 93.5615 -81439.6861 558.6274 0.0000 0.0000 24112.9964 -37347.4515 306.4311 -61460.4479 -37175.0022 309.7771 -514.4126 -507.6514 349295.4014 -7.2331 -7.8730 PRESSURE: 45136500 40.389 -262.088 -154.541 -262.088 -80.339 -96.7096 -154.541 -96.7096 404.036 GPRESSURE: 45136500 -44.4304 -75.9253 -52.1905 -363.786 18.647 -229.914 -230.207 -80.7264 395.75 PRESSAVG: 45136500 -23.2366 37.133 41.6165 37.133 -27.8628 -88.7548 41.6165 -88.7548 -22.4135 GPRESSAVG: 45136500 -25.1604 39.8233 42.2206 38.341 -27.2822 -87.5937 42.4524 -88.7654 -21.9182 TIMING: 45136500 CPU: 62423.8, 0.00961538/step Wall: 62423.8, 0.00961538/step, 12.9901 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45136500 1874.5913 10411.7438 6896.0137 88.8308 -81274.1726 477.3983 0.0000 0.0000 24381.5914 -37144.0034 309.8444 -61525.5947 -36969.1762 309.3797 121.3621 123.3221 350653.2576 -24.5043 -24.7869 LDB: ============= START OF LOAD BALANCING ============== 62429.9 LDB: ============== END OF LOAD BALANCING =============== 62429.9 LDB: =============== DONE WITH MIGRATION ================ 62429.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62430.2 LDB: Largest compute 2514 load 0.045701 is 13.8% of average load 0.331145 LDB: Average compute 0.012520 is 3.8% of average load 0.331145 LDB: TIME 62430.2 LOAD: AVG 0.331145 MAX 0.355728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62430.2 LOAD: AVG 0.331145 MAX 0.355728 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62430.2 LOAD: AVG 0.331145 MAX 0.346856 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62430.3 LDB: =============== DONE WITH MIGRATION ================ 62430.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45137000 -304.515 -96.3085 -48.4467 -96.3085 201.561 269.966 -48.4467 269.966 97.2693 GPRESSURE: 45137000 -186.33 29.7286 -119.736 -219.459 31.7591 251.852 15.4782 311.837 130.449 PRESSAVG: 45137000 40.3431 13.4513 23.073 13.4513 33.0789 -55.8066 23.073 -55.8066 11.9447 GPRESSAVG: 45137000 40.7418 12.6017 23.0773 13.4851 34.9518 -56.6505 21.3043 -54.9508 11.0443 TIMING: 45137000 CPU: 62428.7, 0.0097662/step Wall: 62428.7, 0.0097662/step, 13.1925 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45137000 1908.4786 10324.8735 6899.3380 104.0255 -81241.8071 479.2255 0.0000 0.0000 24366.9612 -37158.9047 309.6585 -61525.8659 -36981.8622 310.2026 -1.8949 -8.0408 349584.9800 28.4555 28.9126 PRESSURE: 45137500 11.3856 91.2348 -146.996 91.2348 348.604 128.181 -146.996 128.181 334.991 GPRESSURE: 45137500 139.513 113.935 28.4402 30.327 286.507 212.69 -49.7564 311.099 373.864 PRESSAVG: 45137500 -49.6915 -15.596 21.6309 -15.596 26.8542 27.1766 21.6309 27.1766 -28.3236 GPRESSAVG: 45137500 -51.7289 -16.1298 22.0802 -15.2727 26.6809 30.2357 20.754 26.937 -28.0874 TIMING: 45137500 CPU: 62433.5, 0.00968243/step Wall: 62433.5, 0.00968242/step, 13.078 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45137500 1892.5484 10385.9913 6891.4881 91.1198 -81032.1464 519.1292 0.0000 0.0000 24407.0357 -36844.8339 310.1678 -61251.8695 -36661.3056 310.9095 231.6602 266.6277 351044.2547 -17.0536 -17.7118 PRESSURE: 45138000 -717.838 312.852 -222.514 312.852 -97.6751 15.1551 -222.514 15.1551 -375.523 GPRESSURE: 45138000 -704.771 233.037 -299.485 213.902 -56.9219 101.315 -261.71 -16.4338 -348.54 PRESSAVG: 45138000 -21.9269 -23.571 45.9205 -23.571 2.36013 15.4631 45.9205 15.4631 26.3233 GPRESSAVG: 45138000 -21.6814 -25.0112 46.283 -22.4415 3.23974 16.013 47.5577 15.772 24.3624 TIMING: 45138000 CPU: 62438.3, 0.00966663/step Wall: 62438.3, 0.00966664/step, 13.0553 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45138000 1902.8075 10441.3269 6903.1341 98.6514 -81185.7351 474.1554 0.0000 0.0000 24497.2398 -36868.4201 311.3141 -61365.6599 -36693.0719 311.5449 -397.0118 -370.0777 350633.6171 2.2522 1.9736 PRESSURE: 45138500 62.276 136.631 -32.2645 136.631 -213.951 -170.346 -32.2645 -170.346 347.196 GPRESSURE: 45138500 85.5322 -244.599 8.89351 157.438 -66.8151 -180.109 -25.0138 -205.885 204.841 PRESSAVG: 45138500 25.4308 58.364 -18.3772 58.364 -11.646 -13.0901 -18.3772 -13.0901 -3.08669 GPRESSAVG: 45138500 25.276 59.7837 -18.6641 56.7487 -9.9837 -14.1904 -19.8244 -13.6655 -4.8288 TIMING: 45138500 CPU: 62443.2, 0.00967144/step Wall: 62443.2, 0.00967144/step, 13.0605 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45138500 1894.3292 10559.9021 6862.8456 93.4898 -81528.8857 524.3307 0.0000 0.0000 24664.5764 -36929.4119 313.4406 -61593.9883 -36757.4487 310.9650 65.1737 74.5194 349804.4988 3.5661 3.4878 LDB: ============= START OF LOAD BALANCING ============== 62445.4 LDB: ============== END OF LOAD BALANCING =============== 62445.4 LDB: =============== DONE WITH MIGRATION ================ 62445.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62445.7 LDB: Largest compute 2514 load 0.045181 is 13.6% of average load 0.331897 LDB: Average compute 0.012526 is 3.8% of average load 0.331897 LDB: TIME 62445.7 LOAD: AVG 0.331897 MAX 0.354812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62445.8 LOAD: AVG 0.331897 MAX 0.354812 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62445.8 LOAD: AVG 0.331897 MAX 0.350793 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62445.8 LDB: =============== DONE WITH MIGRATION ================ 62445.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45139000 399.62 -309.279 84.2743 -309.279 474.241 178.838 84.2743 178.838 184.482 GPRESSURE: 45139000 437.084 -366.234 62.7529 -169.274 432.796 77.2993 39.8363 288.635 197.128 PRESSAVG: 45139000 -22.1575 -11.5251 5.07924 -11.5251 -9.99742 -1.18716 5.07924 -1.18716 25.2815 GPRESSAVG: 45139000 -22.6793 -10.4577 5.89362 -13.0498 -9.31297 -1.9993 5.87313 1.22753 24.1847 TIMING: 45139000 CPU: 62448.1, 0.00981043/step Wall: 62448.1, 0.00981043/step, 13.2468 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45139000 1899.9939 10492.5014 6856.1195 91.6258 -81492.4321 675.1214 0.0000 0.0000 24431.1346 -37045.9354 310.4740 -61477.0700 -36870.4555 312.2399 352.7810 355.6693 350270.5282 -2.2911 -2.6025 PRESSURE: 45139500 -233.532 -12.8112 49.8343 -12.8112 -23.9807 53.6574 49.8343 53.6574 102.269 GPRESSURE: 45139500 -148.935 114.694 81.7069 7.44936 43.4836 67.4615 36.3104 59.0577 10.0472 PRESSAVG: 45139500 22.6476 -13.7287 92.373 -13.7287 -10.1237 -42.818 92.373 -42.818 17.4854 GPRESSAVG: 45139500 22.7441 -14.0147 91.9868 -11.707 -10.3783 -41.4893 90.8313 -43.7091 18.36 TIMING: 45139500 CPU: 62453, 0.00979468/step Wall: 62453, 0.00979468/step, 13.2242 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45139500 1920.2334 10466.8559 6901.5684 77.9307 -81395.4147 583.5152 0.0000 0.0000 24383.1433 -37062.1678 309.8642 -61445.3110 -36878.6567 311.4997 -51.7478 -31.8015 350700.2066 10.0031 10.2419 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 -698.344 333.979 135.749 333.979 -457.81 76.9825 135.749 76.9825 -27.2844 GPRESSURE: 45140000 -718.015 322.496 25.3683 329.681 -386.537 17.6141 -5.50824 114.905 -83.8754 PRESSAVG: 45140000 43.969 17.5805 50.2925 17.5805 -15.2523 36.8077 50.2925 36.8077 23.448 GPRESSAVG: 45140000 43.1984 17.9003 50.4671 17.3712 -14.1711 35.5107 49.1601 37.9048 24.1542 TIMING: 45140000 CPU: 62457.9, 0.0098228/step Wall: 62457.9, 0.0098228/step, 13.2608 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45140000 1834.8291 10478.2271 6874.0536 86.5846 -81240.3248 265.3301 0.0000 0.0000 24495.6844 -37205.6159 311.2943 -61701.3003 -37024.9999 310.8270 -394.4795 -396.1425 349984.4904 17.3882 17.7272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45140000 LDB: ============= START OF LOAD BALANCING ============== 62461.1 LDB: ============== END OF LOAD BALANCING =============== 62461.1 LDB: =============== DONE WITH MIGRATION ================ 62461.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62461.5 LDB: Largest compute 98 load 0.044153 is 13.3% of average load 0.331966 LDB: Average compute 0.012528 is 3.8% of average load 0.331966 LDB: TIME 62461.5 LOAD: AVG 0.331966 MAX 0.364846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62461.5 LOAD: AVG 0.331966 MAX 0.364846 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62461.5 LOAD: AVG 0.331966 MAX 0.351342 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62461.5 LDB: =============== DONE WITH MIGRATION ================ 62461.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45140500 -807.277 23.6823 32.3304 23.6823 -1174.81 169.902 32.3304 169.902 -481.145 GPRESSURE: 45140500 -809.482 -23.4874 183.231 51.4846 -1031.54 175.082 -44.871 128.209 -569.85 PRESSAVG: 45140500 -1.59464 -28.4659 67.8744 -28.4659 48.1541 -5.09151 67.8744 -5.09151 1.22507 GPRESSAVG: 45140500 -1.11765 -30.547 69.4129 -29.6518 47.0805 -6.17849 67.7905 -5.6643 2.48305 TIMING: 45140500 CPU: 62462.8, 0.00984343/step Wall: 62462.8, 0.00984343/step, 13.2873 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45140500 1961.5935 10491.7392 6840.9015 92.7864 -81484.8929 454.2514 0.0000 0.0000 24576.9072 -37066.7138 312.3265 -61643.6210 -36886.5409 310.7243 -821.0777 -803.6246 350060.2703 15.9282 16.1486 PRESSURE: 45141000 33.206 -129.927 -191.333 -129.927 -474.738 -236.537 -191.333 -236.537 -432.156 GPRESSURE: 45141000 -64.1984 -44.6375 -362.938 -122.118 -394.693 -352.155 -81.9273 -113.816 -344.436 PRESSAVG: 45141000 49.3734 19.3177 -24.4558 19.3177 23.6478 -4.78843 -24.4558 -4.78843 6.3892 GPRESSAVG: 45141000 49.0623 16.9836 -25.5139 19.3498 24.4116 -6.33254 -24.2701 -4.64429 4.86065 TIMING: 45141000 CPU: 62467.6, 0.00968522/step Wall: 62467.6, 0.00968522/step, 13.0724 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45141000 1956.0802 10293.6398 6829.0332 79.5158 -81316.9109 671.5601 0.0000 0.0000 24340.4407 -37146.6411 309.3215 -61487.0818 -36968.8338 311.6917 -291.2294 -267.7758 350357.3998 26.4701 26.1115 PRESSURE: 45141500 -326.501 90.3828 73.3551 90.3828 -423.921 368.85 73.3551 368.85 -595.73 GPRESSURE: 45141500 -276.726 66.3479 36.4478 -29.1245 -454.126 378.537 3.15377 395.784 -526.374 PRESSAVG: 45141500 31.41 -0.394851 34.011 -0.394851 -23.5603 -4.29566 34.011 -4.29566 9.15651 GPRESSAVG: 45141500 30.3992 0.948948 36.3223 -1.44154 -23.2893 -4.13157 33.1863 -5.52153 9.63225 TIMING: 45141500 CPU: 62472.5, 0.00963886/step Wall: 62472.5, 0.00963886/step, 13.0084 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45141500 1890.0957 10387.4089 6846.0386 84.8480 -81290.2295 598.9867 0.0000 0.0000 24413.5755 -37069.2760 310.2509 -61482.8516 -36891.3910 310.4092 -448.7173 -419.0756 350582.3320 5.6687 5.5807 LDB: ============= START OF LOAD BALANCING ============== 62476.6 LDB: ============== END OF LOAD BALANCING =============== 62476.6 LDB: =============== DONE WITH MIGRATION ================ 62476.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62477 LDB: Largest compute 2522 load 0.043263 is 13.1% of average load 0.329425 LDB: Average compute 0.012468 is 3.8% of average load 0.329425 LDB: TIME 62477 LOAD: AVG 0.329425 MAX 0.349287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62477 LOAD: AVG 0.329425 MAX 0.349287 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62477 LOAD: AVG 0.329425 MAX 0.348746 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62477 LDB: =============== DONE WITH MIGRATION ================ 62477 Info: useSync: 1 useProxySync: 0 PRESSURE: 45142000 -122.886 -54.2116 16.017 -54.2116 218.377 -66.6918 16.017 -66.6918 121.43 GPRESSURE: 45142000 -100.618 -14.6593 166.576 75.979 227.506 -34.4426 155.863 39.56 114.626 PRESSAVG: 45142000 -49.1889 4.9443 6.50102 4.9443 26.6507 -2.35453 6.50102 -2.35453 -5.24881 GPRESSAVG: 45142000 -48.6717 7.05974 6.54272 4.87948 27.2496 -2.19679 6.32157 -3.85621 -5.57835 TIMING: 45142000 CPU: 62477.3, 0.00967699/step Wall: 62477.3, 0.00967699/step, 13.0586 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45142000 1900.4596 10372.0115 6893.9346 90.6028 -81530.0746 709.7576 0.0000 0.0000 24310.1446 -37253.1638 308.9365 -61563.3084 -37081.0543 310.2023 72.3067 80.5048 348988.3465 -9.2623 -9.0002 PRESSURE: 45142500 -588.422 -142.073 6.88125 -142.073 -348.445 -160.172 6.88125 -160.172 -66.7256 GPRESSURE: 45142500 -666.006 -268.824 -11.4243 -164.464 -284.554 -136.443 -37.7876 -84.1222 -35.7124 PRESSAVG: 45142500 -31.7665 21.1617 34.4107 21.1617 9.57315 -9.13718 34.4107 -9.13718 20.4263 GPRESSAVG: 45142500 -32.2334 21.0248 33.6194 21.4741 8.0441 -12.2249 32.4328 -7.66431 20.7345 TIMING: 45142500 CPU: 62482.1, 0.00965749/step Wall: 62482.1, 0.00965749/step, 13.0309 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45142500 1871.6516 10509.7862 6933.8205 81.5424 -81302.5470 503.7400 0.0000 0.0000 24163.9498 -37238.0566 307.0786 -61402.0064 -37067.2183 309.0886 -334.5307 -328.7575 350693.9691 -0.5890 -1.1516 PRESSURE: 45143000 -216.212 95.4127 64.5338 95.4127 -124.276 232.579 64.5338 232.579 -295.958 GPRESSURE: 45143000 -317.489 282.856 81.0774 21.389 -90.4433 312.53 -84.273 66.8262 -121.937 PRESSAVG: 45143000 -12.9882 -20.4417 -5.4235 -20.4417 10.5156 15.3812 -5.4235 15.3812 -0.753468 GPRESSAVG: 45143000 -14.6006 -20.7334 -6.71493 -20.6936 11.0634 16.6015 -4.96082 15.2135 -0.858443 TIMING: 45143000 CPU: 62487, 0.0096946/step Wall: 62487, 0.0096946/step, 13.0796 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45143000 1939.8886 10552.1759 6937.4156 94.1652 -81279.4781 411.4116 0.0000 0.0000 24308.7055 -37035.7157 308.9182 -61344.4211 -36864.1116 310.5623 -212.1487 -176.6230 349986.6956 -1.0754 -1.4652 LDB: ============= START OF LOAD BALANCING ============== 62492.1 LDB: ============== END OF LOAD BALANCING =============== 62492.1 LDB: =============== DONE WITH MIGRATION ================ 62492.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62492.5 LDB: Largest compute 98 load 0.044918 is 13.6% of average load 0.330832 LDB: Average compute 0.012512 is 3.8% of average load 0.330832 LDB: TIME 62492.5 LOAD: AVG 0.330832 MAX 0.354118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62492.5 LOAD: AVG 0.330832 MAX 0.354118 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62492.5 LOAD: AVG 0.330832 MAX 0.350079 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62492.5 LDB: =============== DONE WITH MIGRATION ================ 62492.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45143500 -164.473 -113.83 196.887 -113.83 316.545 -80.7723 196.887 -80.7723 10.3452 GPRESSURE: 45143500 -109.328 -34.2027 213.738 -64.2255 371.304 -17.9412 228.892 68.2236 -2.29703 PRESSAVG: 45143500 33.4944 -19.2927 0.00409238 -19.2927 10.8771 10.6562 0.0040924 10.6562 -1.97498 GPRESSAVG: 45143500 32.5394 -18.6377 2.0874 -19.2985 10.3792 13.0845 -0.24925 9.73815 -0.805791 TIMING: 45143500 CPU: 62491.9, 0.00984142/step Wall: 62491.9, 0.00984142/step, 13.2763 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45143500 1903.7598 10598.8326 6861.1953 95.3722 -81741.7345 682.5777 0.0000 0.0000 24534.7291 -37065.2678 311.7905 -61599.9969 -36879.9744 310.5368 54.1390 86.5595 349693.2627 14.1322 14.0376 PRESSURE: 45144000 -188.951 126.382 218.473 126.382 -308.125 -9.86383 218.473 -9.86384 -26.3138 GPRESSURE: 45144000 -129.139 53.654 387.887 -19.4996 -335.294 -31.0414 155.184 -46.5793 -9.37514 PRESSAVG: 45144000 22.311 -12.0555 -25.1913 -12.0555 -20.8776 -21.115 -25.1913 -21.115 -1.93336 GPRESSAVG: 45144000 23.2845 -12.222 -23.3744 -12.1845 -19.9807 -22.9766 -27.1796 -20.1621 -3.08696 TIMING: 45144000 CPU: 62496.8, 0.00971084/step Wall: 62496.8, 0.00971084/step, 13.0988 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45144000 1934.1171 10447.6904 6874.6673 92.9856 -81535.0957 541.3807 0.0000 0.0000 24236.8973 -37407.3572 308.0056 -61644.2545 -37226.7304 309.8350 -174.4633 -157.9359 350025.9585 -0.1667 0.0723 PRESSURE: 45144500 45.9796 104.583 135.016 104.583 -29.33 -176.118 135.016 -176.118 460.619 GPRESSURE: 45144500 -57.962 19.3963 182.061 183.696 58.1849 -195.795 69.5207 -114.272 476.44 PRESSAVG: 45144500 30.1698 -25.9312 -26.5637 -25.9312 -27.4139 -40.5596 -26.5637 -40.5596 14.1279 GPRESSAVG: 45144500 31.0762 -27.7996 -26.8629 -27.0491 -29.7919 -38.3945 -26.3367 -39.7133 14.9697 TIMING: 45144500 CPU: 62501.6, 0.00968523/step Wall: 62501.6, 0.00968523/step, 13.063 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45144500 1919.4515 10411.1193 6948.4065 106.9818 -81710.8511 698.6408 0.0000 0.0000 24539.9114 -37086.3399 311.8564 -61626.2513 -36901.8316 310.1036 159.0894 158.8877 349857.3852 5.6279 5.4180 LDB: ============= START OF LOAD BALANCING ============== 62507.7 LDB: ============== END OF LOAD BALANCING =============== 62507.7 LDB: =============== DONE WITH MIGRATION ================ 62507.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62508 LDB: Largest compute 91 load 0.047673 is 14.4% of average load 0.331179 LDB: Average compute 0.012492 is 3.8% of average load 0.331179 LDB: TIME 62508.1 LOAD: AVG 0.331179 MAX 0.352545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62508.1 LOAD: AVG 0.331179 MAX 0.352545 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62508.1 LOAD: AVG 0.331179 MAX 0.350275 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62508.1 LDB: =============== DONE WITH MIGRATION ================ 62508.1 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 126.4 324.074 -424.161 324.074 -488.897 225.824 -424.161 225.824 -258.381 GPRESSURE: 45145000 138.13 130.644 -413.262 409.958 -284.089 210.678 -353.549 225.184 -421.746 PRESSAVG: 45145000 20.0089 -0.993489 32.5492 -0.993489 -15.1327 -5.27242 32.5492 -5.27242 -2.89632 GPRESSAVG: 45145000 21.5519 -2.00406 33.6757 0.1837 -14.8566 -5.23241 32.2405 -5.68958 -4.92609 TIMING: 45145000 CPU: 62506.5, 0.00974608/step Wall: 62506.5, 0.00974608/step, 13.1437 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45145000 1940.7177 10373.2505 6868.7667 96.5044 -81657.1195 525.1689 0.0000 0.0000 24455.3819 -37397.3293 310.7822 -61852.7112 -37222.4160 309.8529 -206.9592 -189.2350 350102.9765 0.6599 0.5898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45145000 PRESSURE: 45145500 -329.214 200.559 -101.279 200.559 -592.063 323.947 -101.279 323.947 -150.029 GPRESSURE: 45145500 -324.725 247.56 -212.289 141.544 -565.856 352.398 -330.871 212.467 -107.314 PRESSAVG: 45145500 43.264 2.21669 20.329 2.21669 -18.0537 36.0465 20.329 36.0465 -10.4784 GPRESSAVG: 45145500 42.9074 -0.593336 19.2967 3.13338 -17.5528 33.946 19.7209 37.2865 -11.6625 TIMING: 45145500 CPU: 62511.3, 0.00964873/step Wall: 62511.3, 0.00964873/step, 13.011 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45145500 1928.6771 10578.4504 6902.0004 85.5333 -81305.5655 465.5759 0.0000 0.0000 24355.0493 -36990.2791 309.5071 -61345.3284 -36813.8153 309.2789 -357.1019 -332.6316 351071.7940 4.9106 4.5640 PRESSURE: 45146000 -119.246 -192.802 -182.107 -192.802 199.666 85.7564 -182.107 85.7564 -125.504 GPRESSURE: 45146000 -44.715 -136.896 77.4347 17.6883 261.884 -83.3119 -268.32 143.674 -167.337 PRESSAVG: 45146000 30.8855 -17.3006 85.1964 -17.3006 -35.8264 10.3646 85.1964 10.3646 24.3304 GPRESSAVG: 45146000 29.254 -15.4485 85.8483 -18.138 -35.3775 12.1011 85.9465 9.56908 26.451 TIMING: 45146000 CPU: 62516.1, 0.00969391/step Wall: 62516.1, 0.00969391/step, 13.0706 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45146000 1982.4017 10382.2443 6863.7591 103.0264 -81252.8311 351.0399 0.0000 0.0000 24188.5286 -37381.8312 307.3910 -61570.3598 -37191.5872 309.5754 -15.0279 16.6105 349079.4701 6.4632 6.7758 PRESSURE: 45146500 79.7096 19.6655 50.4875 19.6655 -454.189 141.677 50.4875 141.677 231.112 GPRESSURE: 45146500 165.915 151.008 62.7374 37.1296 -476.156 197.288 284.601 77.1371 207.097 PRESSAVG: 45146500 14.2777 43.5818 32.7059 43.5818 -24.9134 -52.1574 32.7059 -52.1574 -20.074 GPRESSAVG: 45146500 15.2752 41.2562 32.5226 42.1576 -25.7467 -52.3746 33.1213 -50.9334 -19.5075 TIMING: 45146500 CPU: 62521, 0.0096794/step Wall: 62521, 0.0096794/step, 13.0497 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45146500 1893.9832 10402.7730 6839.3146 94.7103 -81676.7930 667.0586 0.0000 0.0000 24409.6069 -37369.3464 310.2005 -61778.9533 -37197.6871 308.3831 -47.7893 -34.3814 350849.7906 -10.2365 -9.9930 LDB: ============= START OF LOAD BALANCING ============== 62523.2 LDB: ============== END OF LOAD BALANCING =============== 62523.2 LDB: =============== DONE WITH MIGRATION ================ 62523.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62523.6 LDB: Largest compute 91 load 0.043848 is 13.3% of average load 0.329848 LDB: Average compute 0.012446 is 3.8% of average load 0.329848 LDB: TIME 62523.6 LOAD: AVG 0.329848 MAX 0.351618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62523.6 LOAD: AVG 0.329848 MAX 0.351618 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62523.6 LOAD: AVG 0.329848 MAX 0.349421 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62523.6 LDB: =============== DONE WITH MIGRATION ================ 62523.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45147000 -216.577 147.375 -168.588 147.375 -234.947 -9.32516 -168.588 -9.32516 -242.136 GPRESSURE: 45147000 -238.581 26.0613 -258.322 91.2105 -134.526 -46.566 -17.3627 -124.496 -234.366 PRESSAVG: 45147000 12.6965 24.761 77.8479 24.761 56.1715 72.7287 77.8479 72.7287 -30.4704 GPRESSAVG: 45147000 12.0316 25.1681 77.5172 26.6689 55.4783 72.3601 77.7116 71.954 -29.5286 TIMING: 45147000 CPU: 62525.8, 0.00971251/step Wall: 62525.8, 0.00971251/step, 13.093 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45147000 1924.8984 10546.2291 6895.6187 88.1085 -81348.2680 499.1162 0.0000 0.0000 24505.7988 -36888.4983 311.4229 -61394.2970 -36707.0799 310.1422 -231.2201 -202.4906 351327.0837 12.7992 12.6605 PRESSURE: 45147500 95.5674 -109.023 455.907 -109.023 406.231 226.139 455.907 226.139 -339.468 GPRESSURE: 45147500 51.9571 -123.925 605.693 -100.58 447.519 278.362 359.153 204.397 -224.728 PRESSAVG: 45147500 8.31323 -36.8275 17.4672 -36.8275 45.8094 -4.49652 17.4672 -4.49652 -27.3617 GPRESSAVG: 45147500 7.06882 -34.9226 18.3741 -38.6126 45.1399 -4.41332 17.3272 -3.84334 -28.3847 TIMING: 45147500 CPU: 62530.6, 0.0096147/step Wall: 62530.6, 0.0096147/step, 12.9598 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45147500 1898.2204 10442.3401 6913.6173 93.3558 -81334.5577 550.3387 0.0000 0.0000 24462.2912 -36974.3942 310.8700 -61436.6854 -36801.5862 311.8399 54.1101 91.5828 350420.9645 8.9203 7.9413 PRESSURE: 45148000 -162.968 426.814 -329.497 426.814 278.376 199.775 -329.497 199.775 -32.3324 GPRESSURE: 45148000 -62.5704 359.28 -269.689 248.276 406.939 37.6516 -408.411 96.6391 -136.36 PRESSAVG: 45148000 6.84774 27.5989 65.5303 27.5989 5.8999 16.3559 65.5303 16.3559 -24.4348 GPRESSAVG: 45148000 7.55789 25.3579 67.1554 28.0287 7.44909 16.4094 65.1652 15.3599 -24.4649 TIMING: 45148000 CPU: 62535.5, 0.00967678/step Wall: 62535.5, 0.00967678/step, 13.0421 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45148000 1923.2912 10385.4121 6899.8369 98.8397 -81894.0981 908.8503 0.0000 0.0000 24547.3210 -37130.5469 311.9505 -61677.8679 -36951.3206 310.2174 27.6917 69.3362 350320.8675 -3.8957 -3.1526 LDB: ============= START OF LOAD BALANCING ============== 62538.6 LDB: ============== END OF LOAD BALANCING =============== 62538.6 LDB: =============== DONE WITH MIGRATION ================ 62538.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62539 LDB: Largest compute 91 load 0.042848 is 13.0% of average load 0.328521 LDB: Average compute 0.012421 is 3.8% of average load 0.328521 LDB: TIME 62539 LOAD: AVG 0.328521 MAX 0.348842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62539 LOAD: AVG 0.328521 MAX 0.348842 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62539 LOAD: AVG 0.328521 MAX 0.347436 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62539 LDB: =============== DONE WITH MIGRATION ================ 62539 Info: useSync: 1 useProxySync: 0 PRESSURE: 45148500 739.81 110.6 432.728 110.6 226.859 205.697 432.728 205.697 312.583 GPRESSURE: 45148500 642.298 156.57 386.569 -39.2067 370.831 189.457 399.034 144.843 340.713 PRESSAVG: 45148500 -51.1557 -9.34905 11.245 -9.34905 8.82125 -13.6835 11.245 -13.6835 -16.7724 GPRESSAVG: 45148500 -50.9885 -8.19401 12.3142 -8.98518 9.36182 -14.04 11.4046 -13.0491 -17.1023 TIMING: 45148500 CPU: 62540.3, 0.00959871/step Wall: 62540.3, 0.0095987/step, 12.9356 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45148500 1910.9204 10501.7706 6890.4342 98.0524 -81525.6880 690.6852 0.0000 0.0000 24269.0486 -37164.7767 308.4142 -61433.8253 -36990.5382 308.7178 426.4173 451.2806 349199.5459 -19.7023 -19.5763 PRESSURE: 45149000 62.5476 247.75 385.094 247.75 -369.845 -135.16 385.094 -135.16 -142.266 GPRESSURE: 45149000 19.6516 284.799 351.084 2.5345 -338.876 -12.1848 238.429 -33.0471 -86.9497 PRESSAVG: 45149000 10.7113 17.4809 37.564 17.4809 15.691 39.3322 37.564 39.3322 -16.4471 GPRESSAVG: 45149000 10.4926 17.3085 37.6465 18.8136 15.7016 40.484 38.6742 39.5298 -16.9864 TIMING: 45149000 CPU: 62545.1, 0.0097098/step Wall: 62545.1, 0.0097098/step, 13.084 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45149000 1877.2265 10498.0116 6925.4728 84.0490 -81214.8981 544.9220 0.0000 0.0000 24360.6111 -36924.6051 309.5778 -61285.2162 -36750.1632 310.1512 -149.8545 -135.3912 351571.6297 3.3184 3.0693 PRESSURE: 45149500 -167.124 -148.956 182.913 -148.956 146.259 -73.2868 182.913 -73.2868 -99.2977 GPRESSURE: 45149500 -104.429 -70.2827 181.296 -205.787 158.322 -75.1261 208.895 -140.092 -98.0625 PRESSAVG: 45149500 11.3711 6.21535 95.5792 6.21535 -23.8149 -43.6088 95.5792 -43.6088 3.5717 GPRESSAVG: 45149500 10.402 6.68701 94.3801 6.5547 -23.9832 -42.272 94.0818 -45.0742 2.38065 TIMING: 45149500 CPU: 62550, 0.00973688/step Wall: 62550, 0.00973688/step, 13.1191 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45149500 1893.6411 10422.0548 6882.9904 97.4512 -81083.1080 492.2221 0.0000 0.0000 24401.9368 -36892.8116 310.1030 -61294.7484 -36719.7679 310.6904 -40.0544 -14.7230 350683.7665 -2.9574 -3.7335 LDB: ============= START OF LOAD BALANCING ============== 62554.1 LDB: ============== END OF LOAD BALANCING =============== 62554.1 LDB: =============== DONE WITH MIGRATION ================ 62554.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62554.5 LDB: Largest compute 2503 load 0.040995 is 12.4% of average load 0.330880 LDB: Average compute 0.012465 is 3.8% of average load 0.330880 LDB: TIME 62554.5 LOAD: AVG 0.33088 MAX 0.358152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62554.5 LOAD: AVG 0.33088 MAX 0.358152 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62554.5 LOAD: AVG 0.33088 MAX 0.350526 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62554.5 LDB: =============== DONE WITH MIGRATION ================ 62554.5 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 -6.23299 -324.58 50.0596 -324.58 660.645 77.5595 50.0596 77.5595 165.162 GPRESSURE: 45150000 191.329 -289.213 115.499 -285.795 516.62 163.676 90.7177 73.0612 200.325 PRESSAVG: 45150000 -9.82656 2.65786 44.0774 2.65786 60.2161 40.024 44.0774 40.024 12.9058 GPRESSAVG: 45150000 -10.8841 0.127875 42.0518 2.12646 59.0086 40.4929 45.2431 39.2531 12.519 TIMING: 45150000 CPU: 62554.9, 0.00979/step Wall: 62554.9, 0.00979/step, 13.1893 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45150000 1867.1163 10391.7490 6870.7089 100.0728 -81691.3805 748.5860 0.0000 0.0000 24429.4606 -37283.6868 310.4528 -61713.1474 -37103.3588 309.8588 273.1913 302.7580 349452.6295 21.0985 20.2145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45150000 PRESSURE: 45150500 -287.975 375.858 94.2698 375.858 -439.327 113.067 94.2698 113.067 395.111 GPRESSURE: 45150500 -161.623 194.553 173.254 310.534 -428.021 128.129 89.7898 -39.5203 277.762 PRESSAVG: 45150500 26.6979 -15.9417 6.11937 -15.9417 1.48674 37.0758 6.11937 37.0758 -5.59527 GPRESSAVG: 45150500 25.2835 -15.5839 5.41707 -17.4644 2.78157 36.1552 5.8389 38.9386 -4.34419 TIMING: 45150500 CPU: 62559.7, 0.00958529/step Wall: 62559.7, 0.00958529/step, 12.9122 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45150500 1868.4950 10560.1834 6874.8102 89.9079 -81663.4377 652.6568 0.0000 0.0000 24461.9074 -37155.4769 310.8651 -61617.3844 -36970.6168 309.6765 -110.7300 -103.9605 349850.0120 7.5298 7.9070 PRESSURE: 45151000 -115.721 193.124 213.059 193.124 164.319 349.892 213.059 349.892 426.265 GPRESSURE: 45151000 -67.1111 95.5848 228.378 -54.3469 207.818 336.664 248.797 155.481 399.173 PRESSAVG: 45151000 31.2803 -48.2967 17.0719 -48.2967 -34.8389 -3.29009 17.0719 -3.29009 18.6214 GPRESSAVG: 45151000 31.4038 -48.2049 15.9533 -47.0199 -34.8734 -3.45721 16.5321 -3.37111 18.9907 TIMING: 45151000 CPU: 62564.5, 0.00962457/step Wall: 62564.5, 0.00962458/step, 12.9638 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45151000 1860.7557 10483.9327 6893.1909 90.5321 -81437.8389 660.0298 0.0000 0.0000 24510.9620 -36938.4356 311.4885 -61449.3977 -36764.5889 309.9592 158.2877 179.9600 350414.9199 5.0209 5.1737 LDB: ============= START OF LOAD BALANCING ============== 62569.6 LDB: ============== END OF LOAD BALANCING =============== 62569.6 LDB: =============== DONE WITH MIGRATION ================ 62569.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62570 LDB: Largest compute 140 load 0.043540 is 13.2% of average load 0.328945 LDB: Average compute 0.012495 is 3.8% of average load 0.328945 LDB: TIME 62570 LOAD: AVG 0.328945 MAX 0.34868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62570 LOAD: AVG 0.328945 MAX 0.34868 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62570 LOAD: AVG 0.328945 MAX 0.348078 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62570 LDB: =============== DONE WITH MIGRATION ================ 62570 Info: useSync: 1 useProxySync: 0 PRESSURE: 45151500 405.34 -44.527 104.06 -44.527 -441.564 -131.401 104.06 -131.401 -54.6937 GPRESSURE: 45151500 281.719 -87.3161 165.518 -49.9126 -317.295 -197.835 126.741 5.40045 -41.047 PRESSAVG: 45151500 25.2795 -27.4085 -16.7392 -27.4085 12.047 -17.8531 -16.7392 -17.8531 7.83268 GPRESSAVG: 45151500 25.2711 -30.1653 -15.8605 -27.3354 10.5581 -20.0209 -16.7498 -16.6737 9.15454 TIMING: 45151500 CPU: 62569.3, 0.00965807/step Wall: 62569.3, 0.00965807/step, 13.0075 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45151500 1862.6400 10323.1647 6879.8695 83.8713 -81548.4614 674.5869 0.0000 0.0000 24514.6688 -37209.6601 311.5356 -61724.3290 -37041.8210 309.6077 -30.3058 -25.5408 349991.3954 15.0530 14.9946 PRESSURE: 45152000 -257.875 292.984 -163.662 292.984 359.323 -66.7025 -163.662 -66.7025 -244.473 GPRESSURE: 45152000 -331.445 316.934 -145.846 109.849 342.994 -76.1954 -127.497 167.407 -98.7236 PRESSAVG: 45152000 28.8934 -5.19762 20.9458 -5.19762 28.4419 27.0041 20.9458 27.0041 15.0775 GPRESSAVG: 45152000 28.2113 -4.14357 22.4168 -5.56388 28.1039 28.4823 20.9411 26.7345 15.2724 TIMING: 45152000 CPU: 62574.2, 0.00966355/step Wall: 62574.2, 0.00966355/step, 13.0136 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45152000 1937.7074 10408.8217 6848.4081 89.3160 -81343.8423 643.0717 0.0000 0.0000 24474.5991 -36941.9183 311.0264 -61416.5174 -36753.6410 309.4953 -47.6748 -29.0580 350705.5290 24.1376 23.8626 PRESSURE: 45152500 -152.516 242.588 550.693 242.588 -443.642 -303.848 550.693 -303.848 -201.819 GPRESSURE: 45152500 -128.192 441.437 492.864 28.1865 -364.238 -167.52 574.518 -262.742 -203.501 PRESSAVG: 45152500 10.994 -12.0004 5.44876 -12.0004 -2.75367 12.8186 5.44876 12.8186 30.7683 GPRESSAVG: 45152500 11.8117 -12.9432 5.78987 -10.9405 -2.59857 14.1805 4.80199 10.717 30.8752 TIMING: 45152500 CPU: 62579, 0.00965436/step Wall: 62579, 0.00965436/step, 12.9999 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45152500 1986.2528 10489.9568 6895.2071 96.7889 -81653.1381 778.1431 0.0000 0.0000 24423.8829 -36982.9066 310.3819 -61406.7895 -36814.9965 310.4675 -265.9923 -231.9769 350895.4415 13.0029 13.3628 LDB: ============= START OF LOAD BALANCING ============== 62585.1 LDB: ============== END OF LOAD BALANCING =============== 62585.1 LDB: =============== DONE WITH MIGRATION ================ 62585.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62585.5 LDB: Largest compute 2615 load 0.042128 is 12.8% of average load 0.329757 LDB: Average compute 0.012472 is 3.8% of average load 0.329757 LDB: TIME 62585.5 LOAD: AVG 0.329757 MAX 0.358827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62585.5 LOAD: AVG 0.329757 MAX 0.358827 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62585.5 LOAD: AVG 0.329757 MAX 0.349253 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62585.5 LDB: =============== DONE WITH MIGRATION ================ 62585.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45153000 293.773 46.8467 -510.23 46.8467 -419.346 192.033 -510.23 192.033 -23.5713 GPRESSURE: 45153000 315.352 131.562 -526.1 181.069 -414.061 156.795 -522.209 49.7234 -9.16884 PRESSAVG: 45153000 53.7769 76.933 21.0653 76.933 20.0308 -6.34304 21.0653 -6.34304 15.7129 GPRESSAVG: 45153000 53.7045 75.2887 20.7921 77.1211 19.2344 -6.69892 20.8135 -5.87063 15.0673 TIMING: 45153000 CPU: 62583.9, 0.00975086/step Wall: 62583.9, 0.00975086/step, 13.1285 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45153000 1897.8147 10481.9152 6892.2527 97.9990 -81811.5796 907.1503 0.0000 0.0000 24289.4576 -37244.9901 308.6736 -61534.4477 -37071.2706 309.9711 -49.7149 -35.9592 349810.4416 29.8402 29.3354 PRESSURE: 45153500 7.80399 -135.817 219.383 -135.817 257.956 -94.1859 219.383 -94.1859 436.158 GPRESSURE: 45153500 124.572 -203.998 63.1822 -188.923 327.195 -78.6254 246.432 37.1908 347.262 PRESSAVG: 45153500 80.5425 9.69291 -26.2564 9.69291 22.5092 -24.8935 -26.2564 -24.8935 9.30168 GPRESSAVG: 45153500 80.5609 10.6883 -24.6163 7.68722 20.3701 -26.4658 -27.8327 -23.5322 10.313 TIMING: 45153500 CPU: 62588.7, 0.00964755/step Wall: 62588.7, 0.00964754/step, 12.988 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45153500 1892.5755 10388.4372 6907.2722 87.2566 -81475.7240 686.6515 0.0000 0.0000 24299.0820 -37214.4490 308.7959 -61513.5309 -37039.5762 309.2971 233.9727 266.3432 350602.2241 37.4511 37.0814 PRESSURE: 45154000 -297.336 214.727 -75.9969 214.727 -92.6314 34.6905 -75.9969 34.6905 -50.313 GPRESSURE: 45154000 -197.961 202.567 31.2639 201.499 48.3459 98.8301 96.9005 107.774 -146.281 PRESSAVG: 45154000 -33.08 28.41 -7.3855 28.41 42.0857 -21.6366 -7.3855 -21.6366 29.0716 GPRESSAVG: 45154000 -33.6392 28.1742 -5.78973 29.0083 42.3628 -22.5493 -6.96671 -22.0572 28.7141 TIMING: 45154000 CPU: 62593.5, 0.00963696/step Wall: 62593.5, 0.00963696/step, 12.9724 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45154000 1905.4420 10363.3930 6943.8176 100.7701 -81187.1937 578.9167 0.0000 0.0000 24511.9280 -36782.9263 311.5008 -61294.8543 -36600.3288 310.4253 -146.7600 -98.6321 351804.5311 12.6924 12.4792 PRESSURE: 45154500 -953.808 428.097 47.8407 428.097 -396.717 89.1353 47.8407 89.1353 263.39 GPRESSURE: 45154500 -867.025 453.507 52.6427 345.571 -421.898 -18.3426 -60.0334 141.695 256.873 PRESSAVG: 45154500 -72.9416 21.3372 -39.3736 21.3372 28.5736 -10.8444 -39.3736 -10.8444 -13.4837 GPRESSAVG: 45154500 -73.3269 19.9502 -40.6022 22.4004 29.0518 -10.0645 -38.8044 -10.8548 -12.5265 TIMING: 45154500 CPU: 62598.3, 0.00963204/step Wall: 62598.3, 0.00963204/step, 12.9645 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45154500 1827.7440 10340.7045 6917.1235 89.8168 -81738.6691 659.8775 0.0000 0.0000 24499.0626 -37404.3401 311.3373 -61903.4028 -37212.8701 309.4375 -362.3784 -344.0166 350957.7204 -19.2839 -18.9339 LDB: ============= START OF LOAD BALANCING ============== 62600.5 LDB: ============== END OF LOAD BALANCING =============== 62600.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62600.5 LDB: ============= START OF LOAD BALANCING ============== 62600.9 LDB: Largest compute 2514 load 0.044120 is 13.4% of average load 0.330014 LDB: Average compute 0.012460 is 3.8% of average load 0.330014 LDB: TIME 62600.9 LOAD: AVG 0.330014 MAX 0.356404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62600.9 LOAD: AVG 0.330014 MAX 0.356404 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62600.9 LOAD: AVG 0.330014 MAX 0.348643 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62600.9 LDB: =============== DONE WITH MIGRATION ================ 62600.9 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 -488.318 307.448 222.997 307.448 397.03 429.903 222.997 429.903 -2.5489 GPRESSURE: 45155000 -518.589 230.881 21.0319 311.114 399.037 554.623 288.252 377.38 156.151 PRESSAVG: 45155000 -24.2452 5.8193 -39.0582 5.8193 54.1473 -13.4416 -39.0582 -13.4416 -2.25659 GPRESSAVG: 45155000 -25.1355 2.88991 -39.5663 6.50735 53.528 -13.1008 -39.8495 -13.9602 -1.31423 TIMING: 45155000 CPU: 62603.2, 0.00966669/step Wall: 62603.2, 0.00966669/step, 13.0098 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45155000 1840.0089 10347.2422 6921.5555 88.1405 -81480.1320 642.2603 0.0000 0.0000 24303.2172 -37337.7074 308.8484 -61640.9246 -37167.3695 309.9226 -31.2788 12.1996 350385.2252 9.2152 9.0261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45155000 PRESSURE: 45155500 -406.468 -267.361 42.4262 -267.361 572.918 57.7296 42.4262 57.7296 194.877 GPRESSURE: 45155500 -262.524 -173.215 14.9242 -401.417 492.931 -5.65328 273.753 81.7331 220.662 PRESSAVG: 45155500 -31.9932 -21.7455 22.7475 -21.7455 26.8486 4.07683 22.7475 4.07683 40.5435 GPRESSAVG: 45155500 -29.4279 -21.1665 22.6599 -21.1992 24.8193 4.09819 23.9502 3.73983 41.3295 TIMING: 45155500 CPU: 62608, 0.00966721/step Wall: 62608, 0.00966722/step, 13.0091 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45155500 1869.7273 10440.9293 6803.5682 88.0712 -81650.2819 825.8328 0.0000 0.0000 24208.5508 -37413.6023 307.6454 -61622.1531 -37243.6292 307.9728 120.4424 150.3562 350800.8865 11.7996 12.2403 PRESSURE: 45156000 437.695 -126.03 373.969 -126.03 -506.585 251.561 373.969 251.561 -677.723 GPRESSURE: 45156000 415.37 -149.119 305.616 -239.972 -520.998 256.539 490.737 305.078 -513.592 PRESSAVG: 45156000 4.08357 7.95677 -32.7976 7.95677 -12.9336 11.9458 -32.7976 11.9458 -48.9423 GPRESSAVG: 45156000 3.89956 6.84911 -32.9531 8.02116 -10.4617 9.53624 -31.0874 10.8608 -48.4118 TIMING: 45156000 CPU: 62612.8, 0.00970311/step Wall: 62612.8, 0.00970311/step, 13.0561 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45156000 1916.3836 10423.7238 6943.3194 97.8873 -81788.6405 784.0151 0.0000 0.0000 24372.3885 -37250.9228 309.7275 -61623.3113 -37072.0000 307.9232 -248.8714 -206.4066 348838.6555 -19.2641 -18.3246 LDB: ============= START OF LOAD BALANCING ============== 62616 LDB: ============== END OF LOAD BALANCING =============== 62616 LDB: =============== DONE WITH MIGRATION ================ 62616 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62616.4 LDB: Largest compute 78 load 0.041505 is 12.6% of average load 0.329289 LDB: Average compute 0.012494 is 3.8% of average load 0.329289 LDB: TIME 62616.4 LOAD: AVG 0.329289 MAX 0.350533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62616.4 LOAD: AVG 0.329289 MAX 0.350533 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62616.4 LOAD: AVG 0.329289 MAX 0.348469 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62616.4 LDB: =============== DONE WITH MIGRATION ================ 62616.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45156500 -154.931 39.0175 -112.022 39.0175 -158.228 117.346 -112.022 117.346 420.615 GPRESSURE: 45156500 -37.8007 86.1518 -103.159 60.1578 -121.064 169.827 -210.665 27.1148 322.844 PRESSAVG: 45156500 46.467 -5.99795 11.832 -5.99795 -11.0919 37.2001 11.832 37.2001 -7.13644 GPRESSAVG: 45156500 46.4992 -5.35356 12.0408 -5.99738 -9.71121 38.0686 11.0445 36.7151 -8.24689 TIMING: 45156500 CPU: 62617.7, 0.00968493/step Wall: 62617.7, 0.00968493/step, 13.0303 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45156500 1895.6743 10295.3561 6950.9074 105.9872 -81738.7150 964.6453 0.0000 0.0000 24377.3496 -37148.7951 309.7905 -61526.1447 -36966.8788 310.4834 35.8186 54.6597 350724.9467 9.4129 9.5137 PRESSURE: 45157000 -530.232 114.143 -305.309 114.143 -510.495 -132.182 -305.309 -132.182 170.903 GPRESSURE: 45157000 -471.004 175.438 -385.695 58.0914 -471.52 -120.394 -466.998 -141.119 135.001 PRESSAVG: 45157000 -39.436 -14.5134 -5.88757 -14.5134 15.7669 -40.3751 -5.88757 -40.3751 -10.2141 GPRESSAVG: 45157000 -38.9229 -12.5787 -7.48614 -12.7067 14.2131 -40.8964 -4.21086 -41.3091 -8.8132 TIMING: 45157000 CPU: 62622.6, 0.00977254/step Wall: 62622.6, 0.00977254/step, 13.1468 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45157000 1949.5278 10467.1574 6941.1424 84.6684 -81291.4055 518.2027 0.0000 0.0000 24271.8363 -37058.8705 308.4497 -61330.7068 -36884.2319 309.5281 -289.9415 -269.1743 351403.3152 -11.2944 -11.1743 PRESSURE: 45157500 -613.519 -51.428 259.713 -51.428 10.2151 57.1053 259.713 57.1053 448.481 GPRESSURE: 45157500 -487.954 -56.4397 186.199 -22.3728 19.8391 116.937 122.599 -142.738 361.839 PRESSAVG: 45157500 -73.7942 -21.0558 44.9492 -21.0558 30.8152 -35.5071 44.9492 -35.5071 33.541 GPRESSAVG: 45157500 -74.2179 -23.4403 44.4938 -21.9646 30.1968 -36.0798 45.7519 -36.4209 33.8268 TIMING: 45157500 CPU: 62627.4, 0.00972506/step Wall: 62627.4, 0.00972506/step, 13.0816 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45157500 1912.0235 10378.0100 6917.0756 87.0738 -81462.4826 480.0484 0.0000 0.0000 24200.3878 -37487.8635 307.5417 -61688.2512 -37311.0116 309.8367 -51.6076 -35.4254 350934.1147 -3.1460 -3.3981 LDB: ============= START OF LOAD BALANCING ============== 62631.6 LDB: ============== END OF LOAD BALANCING =============== 62631.6 LDB: =============== DONE WITH MIGRATION ================ 62631.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62631.9 LDB: Largest compute 2547 load 0.042942 is 13.0% of average load 0.329145 LDB: Average compute 0.012493 is 3.8% of average load 0.329145 LDB: TIME 62631.9 LOAD: AVG 0.329145 MAX 0.353693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62632 LOAD: AVG 0.329145 MAX 0.353693 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62632 LOAD: AVG 0.329145 MAX 0.348219 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62632 LDB: =============== DONE WITH MIGRATION ================ 62632 Info: useSync: 1 useProxySync: 0 PRESSURE: 45158000 460.003 -236.169 380.098 -236.169 -245.954 249.14 380.098 249.14 533.009 GPRESSURE: 45158000 300.153 -167.382 282.638 -279.202 106.263 178.804 332.186 510.17 453.974 PRESSAVG: 45158000 7.27658 -2.3579 28.6904 -2.3579 40.8887 -1.38925 28.6904 -1.38925 -2.15355 GPRESSAVG: 45158000 8.7889 -1.81814 32.034 -1.0055 39.9546 -1.31619 29.3784 -0.0917191 -1.24093 TIMING: 45158000 CPU: 62632.3, 0.00971694/step Wall: 62632.3, 0.00971694/step, 13.0693 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45158000 1915.5535 10431.5973 6908.4857 90.7511 -81575.2207 744.7465 0.0000 0.0000 24366.8046 -37117.2819 309.6565 -61484.0865 -36943.0201 308.8117 249.0193 286.7965 350160.7995 15.3373 15.8342 PRESSURE: 45158500 -554.018 -56.14 -30.4552 -56.14 24.7825 261.208 -30.4552 261.208 102.481 GPRESSURE: 45158500 -526.863 -113.932 -3.7847 -110.545 -2.42696 302.483 -9.44877 -7.20028 132.236 PRESSAVG: 45158500 -28.0051 -37.6987 23.5225 -37.6987 119.513 -23.4135 23.5225 -23.4135 -12.7884 GPRESSAVG: 45158500 -28.2442 -39.2522 21.9071 -39.6625 118.179 -22.7165 23.174 -22.5531 -12.8353 TIMING: 45158500 CPU: 62637.2, 0.00975604/step Wall: 62637.2, 0.00975603/step, 13.1205 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45158500 1906.4652 10457.0572 6848.5546 97.6789 -81585.7005 676.9150 0.0000 0.0000 24430.5929 -37168.4368 310.4672 -61599.0297 -36988.8701 310.4676 -142.2515 -132.3515 350776.1266 26.2397 25.6999 PRESSURE: 45159000 695.386 286.659 13.9751 286.659 310.188 298.634 13.9751 298.634 -318.814 GPRESSURE: 45159000 718.43 356.616 91.2762 266.855 367.772 327.126 -32.0485 339.99 -328.566 PRESSAVG: 45159000 -41.2174 3.23725 -53.3011 3.23725 7.62143 0.315383 -53.3011 0.315383 7.56018 GPRESSAVG: 45159000 -41.5276 5.1512 -52.3402 2.47937 5.59886 -0.546622 -51.5887 0.00662755 8.96475 TIMING: 45159000 CPU: 62642, 0.00972079/step Wall: 62642, 0.00972079/step, 13.0718 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45159000 1881.0435 10525.0569 6866.5361 83.1653 -81648.5682 670.5882 0.0000 0.0000 24350.1687 -37272.0094 309.4451 -61622.1780 -37112.7616 309.5647 228.9199 252.5453 349187.9632 -8.6786 -8.9880 LDB: ============= START OF LOAD BALANCING ============== 62647.2 LDB: ============== END OF LOAD BALANCING =============== 62647.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62647.2 LDB: ============= START OF LOAD BALANCING ============== 62647.6 LDB: Largest compute 2464 load 0.043655 is 13.2% of average load 0.330450 LDB: Average compute 0.012469 is 3.8% of average load 0.330450 LDB: TIME 62647.6 LOAD: AVG 0.33045 MAX 0.366167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62647.6 LOAD: AVG 0.33045 MAX 0.366167 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62647.6 LOAD: AVG 0.33045 MAX 0.350058 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62647.6 LDB: =============== DONE WITH MIGRATION ================ 62647.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45159500 -379.223 -39.1578 -20.8597 -39.1578 -7.03408 -132.735 -20.8597 -132.735 -410.762 GPRESSURE: 45159500 -405.086 25.5378 103.928 4.31513 -46.3881 -145.631 -240.013 -214.295 -307.354 PRESSAVG: 45159500 -42.6546 -10.1274 2.41867 -10.1274 43.9 -2.61076 2.41867 -2.61076 -16.2622 GPRESSAVG: 45159500 -42.3126 -9.85252 5.49144 -8.40552 46.4066 -1.75244 1.48214 -3.58359 -16.8261 TIMING: 45159500 CPU: 62646.9, 0.00981111/step Wall: 62646.9, 0.00981111/step, 13.1919 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45159500 1955.9100 10505.0993 6854.8647 94.2226 -81609.4611 644.6958 0.0000 0.0000 24264.4023 -37290.2664 308.3552 -61554.6687 -37108.8697 309.0119 -265.6728 -252.9427 351644.3148 -5.0056 -4.2440 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 -433.713 161.373 -282.86 161.373 -191.124 568.245 -282.86 568.245 122.021 GPRESSURE: 45160000 -332.813 261.818 -246.05 121.181 -214.354 530.266 -432.482 448.994 76.342 PRESSAVG: 45160000 -15.2724 -52.3342 4.90009 -52.3342 18.8658 44.5668 4.90009 44.5668 8.54357 GPRESSAVG: 45160000 -15.0785 -52.4844 4.3888 -52.2397 16.3659 45.2332 4.48072 45.9741 9.10351 TIMING: 45160000 CPU: 62651.8, 0.00969249/step Wall: 62651.8, 0.00969249/step, 13.031 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45160000 1890.6566 10468.2923 6962.6016 110.1470 -81398.4051 404.3510 0.0000 0.0000 24354.5479 -37207.8087 309.5008 -61562.3566 -37036.4322 309.8914 -167.6051 -156.9417 349488.1433 4.0457 3.4637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45160000 PRESSURE: 45160500 -66.7877 -10.0149 -275.24 -10.0149 119.682 -219.087 -275.24 -219.087 -252.87 GPRESSURE: 45160500 -24.4812 -114.325 -267.584 45.3873 28.6992 -277.129 -29.5603 -252.214 -186.062 PRESSAVG: 45160500 30.7831 -2.8332 -48.2007 -2.8332 35.0258 74.2047 -48.2007 74.2047 8.13135 GPRESSAVG: 45160500 29.0745 -3.13685 -48.8108 -0.896346 36.5521 73.0564 -47.5262 71.9131 8.2082 TIMING: 45160500 CPU: 62656.7, 0.00980639/step Wall: 62656.7, 0.00980639/step, 13.1828 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45160500 1839.8329 10456.0664 6927.3832 92.0470 -81325.3771 426.2166 0.0000 0.0000 24294.3652 -37289.4659 308.7360 -61583.8311 -37117.1243 310.0533 -66.6584 -60.6147 351229.0465 24.6468 24.6116 LDB: ============= START OF LOAD BALANCING ============== 62662.8 LDB: ============== END OF LOAD BALANCING =============== 62662.8 LDB: =============== DONE WITH MIGRATION ================ 62662.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62663.2 LDB: Largest compute 2528 load 0.040993 is 12.5% of average load 0.328911 LDB: Average compute 0.012434 is 3.8% of average load 0.328911 LDB: TIME 62663.2 LOAD: AVG 0.328911 MAX 0.35789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62663.2 LOAD: AVG 0.328911 MAX 0.35789 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62663.2 LOAD: AVG 0.328911 MAX 0.348013 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62663.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62663.2 PRESSURE: 45161000 752.058 -244.249 -98.3819 -244.249 226.298 -562.359 -98.3819 -562.359 584.05 GPRESSURE: 45161000 914.74 -261.75 50.6585 -268.353 302.022 -540.218 -110.249 -501.213 445.943 PRESSAVG: 45161000 -59.03 -8.41541 16.369 -8.41541 9.14329 15.6887 16.369 15.6887 -14.5868 GPRESSAVG: 45161000 -58.2065 -8.26187 16.3964 -10.4838 9.09949 18.0251 14.984 15.9787 -16.0086 TIMING: 45161000 CPU: 62661.6, 0.00978751/step Wall: 62661.6, 0.00978751/step, 13.1561 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45161000 1923.5609 10339.2479 6932.6680 89.8428 -81541.5194 855.1824 0.0000 0.0000 24404.1059 -36996.9114 310.1306 -61401.0173 -36818.9136 310.4278 520.8019 554.2350 352534.6654 -21.4912 -21.7052 PRESSURE: 45161500 22.3594 333.239 32.8741 333.239 -228.569 243.312 32.8741 243.312 -865.628 GPRESSURE: 45161500 78.8336 371.759 110.129 280.959 -235.955 141.322 68.078 282.735 -872.205 PRESSAVG: 45161500 -21.4321 44.8961 6.61264 44.8961 53.8138 18.6156 6.61264 18.6156 -4.17123 GPRESSAVG: 45161500 -23.3292 41.135 5.21149 45.6621 55.0283 19.8265 7.14659 19.152 -1.9648 TIMING: 45161500 CPU: 62666.4, 0.0097327/step Wall: 62666.4, 0.0097327/step, 13.081 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45161500 1935.8567 10425.6338 6908.0307 86.2898 -81335.8207 622.3689 0.0000 0.0000 24300.0579 -37057.5829 308.8083 -61357.6408 -36880.7797 310.1118 -357.2791 -343.1090 351876.0184 9.4035 9.9114 PRESSURE: 45162000 16.8517 17.4246 -281.703 17.4246 -492.762 -387.381 -281.703 -387.381 124.014 GPRESSURE: 45162000 -117.798 -99.6461 -251.976 -133.04 -370.6 -345.886 -182.168 -315.502 167.911 PRESSAVG: 45162000 -73.601 1.66625 -54.1894 1.66625 30.4776 23.8252 -54.1894 23.8252 -1.82531 GPRESSAVG: 45162000 -74.6673 0.227238 -55.2784 0.158713 30.277 23.5383 -54.0752 23.9252 -0.660158 TIMING: 45162000 CPU: 62671.3, 0.00972797/step Wall: 62671.3, 0.00972797/step, 13.0733 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45162000 1885.9674 10376.2570 6883.9157 82.6797 -81477.0658 614.8154 0.0000 0.0000 24314.4200 -37319.0106 308.9908 -61633.4305 -37150.2834 310.1096 -117.2985 -106.8287 350674.2290 -14.9829 -15.0168 PRESSURE: 45162500 -306.322 64.4343 -75.1363 64.4343 -164.201 436.171 -75.1363 436.171 -70.9871 GPRESSURE: 45162500 -240.336 54.3691 -189.318 48.7906 -84.7951 437.101 -86.1219 394.275 -204.041 PRESSAVG: 45162500 -5.30162 -6.32268 -41.0018 -6.32268 14.2334 8.04727 -41.0018 8.04727 -40.3469 GPRESSAVG: 45162500 -4.90564 -5.84849 -42.8335 -5.95538 15.8973 9.43335 -40.625 8.66523 -41.03 TIMING: 45162500 CPU: 62676.2, 0.00971284/step Wall: 62676.2, 0.00971285/step, 13.0516 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45162500 1915.2356 10386.0295 6857.5514 87.5179 -81428.5082 531.0016 0.0000 0.0000 24146.9007 -37504.2717 306.8620 -61651.1724 -37327.7975 309.2544 -180.5034 -176.3908 349524.1853 -10.4717 -10.0128 LDB: ============= START OF LOAD BALANCING ============== 62678.4 LDB: ============== END OF LOAD BALANCING =============== 62678.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62678.4 LDB: ============= START OF LOAD BALANCING ============== 62678.7 LDB: Largest compute 95 load 0.042001 is 12.7% of average load 0.330520 LDB: Average compute 0.012473 is 3.8% of average load 0.330520 LDB: TIME 62678.7 LOAD: AVG 0.33052 MAX 0.362979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62678.7 LOAD: AVG 0.33052 MAX 0.362979 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62678.8 LOAD: AVG 0.33052 MAX 0.349756 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62678.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62678.8 PRESSURE: 45163000 -199.742 -203.756 -217.478 -203.756 238.424 -118.777 -217.478 -118.777 -455.299 GPRESSURE: 45163000 -118.925 -99.5303 -332.985 -248.408 242.476 -172.983 -227.338 -113.373 -474.254 PRESSAVG: 45163000 -54.7949 -2.37873 20.0568 -2.37873 25.6399 -21.7793 20.0568 -21.7793 12.0544 GPRESSAVG: 45163000 -54.387 -3.82409 18.2065 0.959944 23.916 -21.5569 18.629 -20.0545 10.775 TIMING: 45163000 CPU: 62681, 0.00967735/step Wall: 62681, 0.00967735/step, 13.0026 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45163000 1861.0977 10460.0695 6917.3146 84.0658 -81662.2359 643.6974 0.0000 0.0000 24351.7458 -37344.2450 309.4652 -61695.9908 -37165.8609 308.4173 -138.8724 -116.9010 351170.0670 -5.7002 -6.5654 PRESSURE: 45163500 -348.671 207.562 -12.829 207.562 -222.768 364.935 -12.829 364.935 -318.747 GPRESSURE: 45163500 -289.109 200.277 202.366 56.1217 -218.519 454.869 -30.6325 327.318 -280.122 PRESSAVG: 45163500 37.0953 14.9139 17.871 14.9139 20.405 63.5185 17.871 63.5185 -8.17121 GPRESSAVG: 45163500 37.3352 14.0716 18.4849 13.3797 20.9794 63.6905 15.1705 64.2886 -7.52744 TIMING: 45163500 CPU: 62685.9, 0.0097312/step Wall: 62685.9, 0.0097312/step, 13.0736 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45163500 1897.7113 10477.1890 6933.9062 86.8643 -81502.9139 598.6894 0.0000 0.0000 24402.1156 -37106.4382 310.1053 -61508.5538 -36924.9693 310.2906 -296.7285 -262.5833 350335.3650 16.4430 16.9290 PRESSURE: 45164000 74.0073 -87.43 205.039 -87.43 156.383 -205.296 205.039 -205.296 -80.1647 GPRESSURE: 45164000 123.133 92.6975 80.7821 72.3723 189.75 -99.3667 238.944 -193.769 -142.226 PRESSAVG: 45164000 0.665658 33.2722 18.3346 33.2722 17.4354 31.8734 18.3346 31.8734 15.294 GPRESSAVG: 45164000 -0.0805977 32.9213 18.2386 32.6802 18.452 31.6407 20.8796 31.5832 16.9507 TIMING: 45164000 CPU: 62690.8, 0.00978336/step Wall: 62690.8, 0.00978336/step, 13.1423 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45164000 1888.2752 10431.4299 6906.4519 84.5457 -81977.3302 717.5566 0.0000 0.0000 24606.3637 -37342.7072 312.7009 -61949.0709 -37170.7696 310.5023 50.0751 56.8857 350088.6281 11.1317 11.7740 LDB: ============= START OF LOAD BALANCING ============== 62693.9 LDB: ============== END OF LOAD BALANCING =============== 62693.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62693.9 LDB: ============= START OF LOAD BALANCING ============== 62694.3 LDB: Largest compute 2522 load 0.043636 is 13.2% of average load 0.330439 LDB: Average compute 0.012450 is 3.8% of average load 0.330439 LDB: TIME 62694.3 LOAD: AVG 0.330439 MAX 0.356042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62694.3 LOAD: AVG 0.330439 MAX 0.356042 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62694.3 LOAD: AVG 0.330439 MAX 0.350084 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62694.3 LDB: =============== DONE WITH MIGRATION ================ 62694.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45164500 -176.296 156.075 -153.83 156.075 191.98 -225.826 -153.83 -225.826 117.428 GPRESSURE: 45164500 -51.4641 240.352 -160.807 147.826 55.8442 -447.319 -57.719 -140.349 131.282 PRESSAVG: 45164500 17.1455 9.42098 23.0043 9.42098 15.3796 29.2539 23.0043 29.2539 -4.63531 GPRESSAVG: 45164500 16.3853 8.59368 23.9847 9.10978 14.8714 27.8204 22.3675 30.0689 -5.24141 TIMING: 45164500 CPU: 62695.6, 0.00977062/step Wall: 62695.6, 0.00977062/step, 13.1238 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45164500 1871.4251 10419.8040 6933.5118 87.3374 -81739.5849 675.5595 0.0000 0.0000 24302.0515 -37449.8955 308.8336 -61751.9470 -37275.4016 309.3006 44.3707 45.2206 351419.9178 9.2966 8.6718 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 -58.1618 161.198 -93.6262 161.198 -95.1247 -73.2339 -93.6262 -73.2339 36.9075 GPRESSURE: 45165000 -49.8982 140.25 -57.9506 178.815 -170.279 -56.8825 33.7251 -79.1382 140.287 PRESSAVG: 45165000 -13.046 45.6003 28.3084 45.6003 -8.20171 -9.02043 28.3084 -9.02043 4.33069 GPRESSAVG: 45165000 -15.3638 46.7277 28.803 44.0195 -9.66454 -8.05172 27.8875 -7.27296 3.7996 TIMING: 45165000 CPU: 62700.5, 0.00973153/step Wall: 62700.5, 0.00973153/step, 13.07 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45165000 1842.5825 10526.2589 6830.8657 90.9567 -81623.8739 734.9577 0.0000 0.0000 24424.3628 -37173.8896 310.3880 -61598.2524 -36995.9118 310.0356 -38.7930 -26.6300 350636.8353 -5.6390 -7.0762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45165000 PRESSURE: 45165500 -369.591 -45.3092 -144.784 -45.3092 15.8161 181.998 -144.784 181.998 -127.369 GPRESSURE: 45165500 -166.993 -215.237 -11.0209 -31.6684 -11.1836 -74.8971 -139.526 193.668 -263.321 PRESSAVG: 45165500 70.7147 13.8255 1.56302 13.8255 -49.7432 -44.7115 1.56302 -44.7115 -31.5064 GPRESSAVG: 45165500 69.3494 13.4033 1.81276 14.4879 -49.512 -46.0431 -1.5643 -45.0785 -31.4847 TIMING: 45165500 CPU: 62705.4, 0.00977817/step Wall: 62705.4, 0.00977817/step, 13.1313 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45165500 1923.1610 10437.8287 6916.5570 86.6780 -81659.8183 746.5854 0.0000 0.0000 24405.8462 -37143.1620 310.1527 -61549.0083 -36955.0324 310.2136 -160.3811 -147.1659 349389.8817 -3.5116 -3.8824 LDB: ============= START OF LOAD BALANCING ============== 62709.6 LDB: ============== END OF LOAD BALANCING =============== 62709.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62709.6 LDB: ============= START OF LOAD BALANCING ============== 62709.9 LDB: Largest compute 77 load 0.041465 is 12.6% of average load 0.329513 LDB: Average compute 0.012480 is 3.8% of average load 0.329513 LDB: TIME 62709.9 LOAD: AVG 0.329513 MAX 0.354219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62709.9 LOAD: AVG 0.329513 MAX 0.354219 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62709.9 LOAD: AVG 0.329513 MAX 0.34876 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62709.9 LDB: =============== DONE WITH MIGRATION ================ 62710 Info: useSync: 1 useProxySync: 0 PRESSURE: 45166000 232.268 45.4345 163.641 45.4345 291.753 -6.04281 163.641 -6.04281 823.841 GPRESSURE: 45166000 241.375 19.6531 -62.4774 -196.741 311.674 115.799 154.054 -159.711 816.538 PRESSAVG: 45166000 -18.5409 10.0651 -25.1545 10.0651 -2.8422 -40.1532 -25.1545 -40.1532 -21.8145 GPRESSAVG: 45166000 -20.3046 7.46003 -24.053 10.9799 -3.55121 -42.0375 -24.667 -40.435 -21.0072 TIMING: 45166000 CPU: 62710.3, 0.00976061/step Wall: 62710.3, 0.00976061/step, 13.1063 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45166000 1846.1175 10479.6770 6883.2846 87.6424 -81639.1832 749.6811 0.0000 0.0000 24257.2287 -37335.5519 308.2640 -61592.7805 -37152.2556 309.5128 449.2871 456.5289 349872.3472 -14.3992 -14.9543 PRESSURE: 45166500 -385.621 184.438 152.46 184.438 262.244 -100.931 152.46 -100.931 -45.8155 GPRESSURE: 45166500 -198.517 161.121 120.213 401.723 260.007 28.1063 221.9 -121.845 -118.571 PRESSAVG: 45166500 36.6295 -6.73245 -12.2102 -6.73245 -11.5856 -46.6281 -12.2102 -46.6281 11.1655 GPRESSAVG: 45166500 35.1443 -6.47073 -11.3256 -7.56555 -9.43217 -45.2214 -13.2583 -47.365 10.4237 TIMING: 45166500 CPU: 62715.1, 0.00964295/step Wall: 62715.1, 0.00964295/step, 12.947 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45166500 1889.6884 10388.1148 6858.4431 91.6230 -81327.1533 638.0747 0.0000 0.0000 24040.1146 -37421.0946 305.5049 -61461.2093 -37259.7450 309.0969 -56.3972 -19.0271 350647.7259 12.0698 12.0453 PRESSURE: 45167000 -732.382 -327.189 213.454 -327.189 -560.236 -373.775 213.454 -373.775 -93.8495 GPRESSURE: 45167000 -641.569 -233.82 242.317 -146.23 -601.983 -309.726 304.751 -530.283 -108.083 PRESSAVG: 45167000 -10.7201 24.0832 -22.5634 24.0832 -37.9171 3.02858 -22.5634 3.02858 4.23301 GPRESSAVG: 45167000 -8.78342 23.69 -23.1155 24.9014 -38.022 0.468718 -22.1878 4.61346 5.24292 TIMING: 45167000 CPU: 62720, 0.00973408/step Wall: 62720, 0.00973408/step, 13.068 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45167000 1885.3488 10457.9180 6912.8975 99.5148 -81201.2240 484.6327 0.0000 0.0000 24455.6638 -36905.2484 310.7858 -61360.9122 -36721.6032 309.4183 -462.1557 -450.5451 350730.0695 -14.8014 -13.8542 LDB: ============= START OF LOAD BALANCING ============== 62725.1 LDB: ============== END OF LOAD BALANCING =============== 62725.1 LDB: =============== DONE WITH MIGRATION ================ 62725.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62725.5 LDB: Largest compute 2528 load 0.043626 is 13.2% of average load 0.329531 LDB: Average compute 0.012449 is 3.8% of average load 0.329531 LDB: TIME 62725.5 LOAD: AVG 0.329531 MAX 0.350572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62725.5 LOAD: AVG 0.329531 MAX 0.350572 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62725.5 LOAD: AVG 0.329531 MAX 0.349029 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62725.5 LDB: =============== DONE WITH MIGRATION ================ 62725.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45167500 117.825 113.525 -308.961 113.525 437.588 81.1916 -308.961 81.1916 479.961 GPRESSURE: 45167500 152.418 25.5256 -366.004 238.792 460.585 62.9986 -192.463 82.8659 457.341 PRESSAVG: 45167500 33.3668 28.3512 -3.0171 28.3512 -44.7687 49.274 -3.0171 49.274 -68.1852 GPRESSAVG: 45167500 31.9478 30.5842 -2.85805 27.6278 -46.3679 50.441 -2.48476 47.6863 -67.8528 TIMING: 45167500 CPU: 62724.8, 0.00969422/step Wall: 62724.8, 0.00969422/step, 13.0131 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45167500 1927.8418 10405.5775 6948.5910 92.6103 -81537.5815 778.0069 0.0000 0.0000 24463.4219 -36921.5322 310.8843 -61384.9542 -36748.7902 310.2119 345.1247 356.7812 350044.7760 -26.5290 -27.4243 PRESSURE: 45168000 333.131 86.2618 99.0527 86.2618 -366.085 -60.1333 99.0527 -60.1333 -461.016 GPRESSURE: 45168000 275.078 106.39 -3.93303 6.7481 -325.563 -67.4186 28.8134 -23.4673 -394.705 PRESSAVG: 45168000 105.22 -5.4455 -40.0318 -5.4455 -50.8335 0.930635 -40.0318 0.930635 4.67455 GPRESSAVG: 45168000 105.797 -4.78491 -40.5779 -3.77104 -49.2505 0.745925 -40.1117 0.651287 5.24307 TIMING: 45168000 CPU: 62729.6, 0.0096165/step Wall: 62729.6, 0.0096165/step, 12.9075 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45168000 1911.0367 10556.8903 6893.0074 103.2074 -81514.4739 569.8929 0.0000 0.0000 24458.6956 -37021.7435 310.8243 -61480.4391 -36838.6027 310.4010 -164.6570 -148.3968 350948.4903 19.6871 20.5964 PRESSURE: 45168500 -9.5562 74.0227 149.827 74.0227 267.55 125.3 149.827 125.3 447.39 GPRESSURE: 45168500 -68.2655 15.8778 219.712 -65.109 246.741 70.4672 -176.432 199.119 447.337 PRESSAVG: 45168500 -47.8769 108.838 -5.2529 108.838 -0.086307 -28.0244 -5.2529 -28.0244 23.2107 GPRESSAVG: 45168500 -48.2927 109.346 -5.99837 106.764 0.569718 -29.4153 -4.72989 -28.0326 22.5064 TIMING: 45168500 CPU: 62734.4, 0.0096434/step Wall: 62734.4, 0.0096434/step, 12.9422 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45168500 1848.6899 10430.0430 6934.7617 96.6537 -81384.5132 810.1209 0.0000 0.0000 24386.4842 -36877.7598 309.9066 -61264.2440 -36699.1832 311.0774 235.1281 208.6041 350264.6917 -8.2508 -8.4055 LDB: ============= START OF LOAD BALANCING ============== 62740.5 LDB: ============== END OF LOAD BALANCING =============== 62740.5 LDB: =============== DONE WITH MIGRATION ================ 62740.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62740.9 LDB: Largest compute 77 load 0.041515 is 12.6% of average load 0.329737 LDB: Average compute 0.012420 is 3.8% of average load 0.329737 LDB: TIME 62740.9 LOAD: AVG 0.329737 MAX 0.358791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62740.9 LOAD: AVG 0.329737 MAX 0.358791 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62740.9 LOAD: AVG 0.329737 MAX 0.348607 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62740.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62740.9 PRESSURE: 45169000 92.0797 328.082 99.8811 328.082 -676.886 249.968 99.8811 249.968 -273.011 GPRESSURE: 45169000 -61.8896 159.685 48.9428 411.533 -508.344 137.968 62.2909 222.861 -256.379 PRESSAVG: 45169000 -39.8157 77.6632 -8.48856 77.6632 38.1472 -5.33842 -8.48856 -5.33842 6.53784 GPRESSAVG: 45169000 -40.2933 75.0159 -8.17786 79.7016 37.8788 -4.44436 -5.79913 -5.19196 6.8026 TIMING: 45169000 CPU: 62739.3, 0.00969343/step Wall: 62739.3, 0.00969343/step, 13.008 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45169000 1835.8798 10535.9505 6918.0665 80.1705 -81267.0098 574.7490 0.0000 0.0000 24310.6457 -37011.5479 308.9428 -61322.1935 -36838.8172 311.0049 -285.9394 -275.5373 351230.0484 1.6231 1.4627 PRESSURE: 45169500 289.019 -115.424 -437.694 -115.424 709.714 59.134 -437.694 59.134 197.592 GPRESSURE: 45169500 274.378 -338.639 -432.165 -67.1513 721.687 56.2939 -383.691 28.101 253.06 PRESSAVG: 45169500 -67.4266 77.8204 -23.3026 77.8204 43.5642 -12.1373 -23.3026 -12.1373 5.0613 GPRESSAVG: 45169500 -67.8349 79.5485 -21.8358 77.0063 43.8292 -11.2985 -24.61 -12.9449 5.4966 TIMING: 45169500 CPU: 62744.1, 0.0096887/step Wall: 62744.1, 0.0096887/step, 13.0004 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45169500 1909.0193 10456.1253 6878.6771 98.7130 -81593.5722 800.5013 0.0000 0.0000 24514.6344 -36935.9019 311.5352 -61450.5363 -36763.6155 309.9703 398.7751 416.3749 349826.1848 -6.2670 -6.1697 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 -83.7725 -113.663 -318.126 -113.663 -592.975 -124.129 -318.126 -124.129 147.194 GPRESSURE: 45170000 -173.837 -197.086 -312.917 -108.766 -477.22 -87.68 -297.074 -2.00176 238.209 PRESSAVG: 45170000 22.6978 0.860998 14.9007 0.860998 -2.52972 -46.2895 14.9007 -46.2895 24.129 GPRESSAVG: 45170000 23.0842 1.58407 13.2283 0.659712 -3.0154 -47.7497 15.5828 -47.1492 24.4031 TIMING: 45170000 CPU: 62749, 0.00965939/step Wall: 62749, 0.00965939/step, 12.9597 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45170000 1895.8265 10419.2288 6899.7994 91.3868 -81214.6715 547.6648 0.0000 0.0000 24361.3955 -36999.3697 309.5878 -61360.7652 -36818.4921 310.5985 -176.5178 -137.6158 352401.3649 14.7657 14.8240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45170000 PRESSURE: 45170500 289.594 -2.60259 255.848 -2.60259 103.4 -245.452 255.848 -245.452 218.423 GPRESSURE: 45170500 280.027 -53.6086 245.611 26.2223 233.97 -164.599 213.918 -57.1398 160.156 PRESSAVG: 45170500 10.8223 55.3639 10.5449 55.3639 -8.68227 -16.8196 10.5449 -16.8196 -2.32983 GPRESSAVG: 45170500 9.35804 55.2621 12.4322 55.8567 -7.88306 -16.9325 9.84457 -15.631 -3.18125 TIMING: 45170500 CPU: 62753.8, 0.00963525/step Wall: 62753.8, 0.00963525/step, 12.926 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45170500 1841.7235 10544.1691 6906.1794 87.1512 -81008.7505 521.9453 0.0000 0.0000 24438.7696 -36668.8124 310.5711 -61107.5820 -36489.3512 310.0944 203.8058 224.7176 351053.9543 -0.0633 -0.5688 LDB: ============= START OF LOAD BALANCING ============== 62756 LDB: ============== END OF LOAD BALANCING =============== 62756 LDB: =============== DONE WITH MIGRATION ================ 62756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62756.4 LDB: Largest compute 2503 load 0.041662 is 12.7% of average load 0.329233 LDB: Average compute 0.012463 is 3.8% of average load 0.329233 LDB: TIME 62756.4 LOAD: AVG 0.329233 MAX 0.362037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62756.4 LOAD: AVG 0.329233 MAX 0.362037 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62756.4 LOAD: AVG 0.329233 MAX 0.347957 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62756.4 LDB: =============== DONE WITH MIGRATION ================ 62756.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45171000 351.172 157.505 -33.518 157.505 261.19 -22.5364 -33.518 -22.5364 203.491 GPRESSURE: 45171000 464.917 324.476 -3.85684 199.117 220.927 -66.263 -94.1171 29.1406 167.574 PRESSAVG: 45171000 45.5906 93.1134 -3.15928 93.1134 20.5862 -15.5338 -3.15928 -15.5338 11.5185 GPRESSAVG: 45171000 45.3976 93.566 -2.58941 92.2219 20.0043 -16.8234 -1.67637 -14.7028 11.5663 TIMING: 45171000 CPU: 62758.6, 0.0096709/step Wall: 62758.6, 0.0096709/step, 12.9724 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45171000 1944.4749 10532.5819 6865.6648 87.9086 -81360.2361 797.6219 0.0000 0.0000 24624.1657 -36507.8183 312.9271 -61131.9839 -36324.4339 312.6984 271.9507 284.4725 350866.8120 25.8984 25.6560 PRESSURE: 45171500 -577.079 -78.6019 260.578 -78.6019 -702.486 314.398 260.578 314.398 -525.204 GPRESSURE: 45171500 -627.843 118.408 236.055 -150.842 -648.162 187.144 255.413 352.961 -491.28 PRESSAVG: 45171500 11.3224 71.1543 34.8341 71.1543 -22.1951 21.2161 34.8341 21.2161 12.3072 GPRESSAVG: 45171500 12.7543 71.5481 34.7679 73.2642 -23.0101 20.7874 35.3102 21.0381 10.7784 TIMING: 45171500 CPU: 62763.5, 0.00968696/step Wall: 62763.5, 0.00968696/step, 12.9926 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45171500 1918.8075 10435.7725 6873.2738 97.2570 -80804.2663 234.9510 0.0000 0.0000 24412.4471 -36831.7574 310.2366 -61244.2045 -36647.9608 310.7800 -601.5896 -589.0953 353019.2578 0.4782 0.1742 PRESSURE: 45172000 -145.674 149.903 111.172 149.903 -367.693 -8.39885 111.172 -8.39885 235.839 GPRESSURE: 45172000 -119.372 134.309 -24.427 280.529 -354.524 30.1781 144.797 160.025 249.549 PRESSAVG: 45172000 -17.3355 60.0348 2.77693 60.0348 35.8334 13.3537 2.77693 13.3537 6.88556 GPRESSAVG: 45172000 -18.4827 59.8922 1.04199 58.3277 34.1516 11.1641 1.33132 16.7309 6.69082 TIMING: 45172000 CPU: 62768.3, 0.00963965/step Wall: 62768.3, 0.00963965/step, 12.9278 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45172000 1903.0449 10292.7208 6904.8135 83.2136 -81501.7644 840.8861 0.0000 0.0000 24393.4319 -37083.6537 309.9949 -61477.0856 -36919.4326 310.7414 -92.5095 -74.7823 351313.5565 8.4612 7.4532 LDB: ============= START OF LOAD BALANCING ============== 62771.4 LDB: ============== END OF LOAD BALANCING =============== 62771.4 LDB: =============== DONE WITH MIGRATION ================ 62771.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62771.8 LDB: Largest compute 2514 load 0.042253 is 12.8% of average load 0.331075 LDB: Average compute 0.012448 is 3.8% of average load 0.331075 LDB: TIME 62771.8 LOAD: AVG 0.331075 MAX 0.361418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62771.8 LOAD: AVG 0.331075 MAX 0.361418 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62771.8 LOAD: AVG 0.331075 MAX 0.350206 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62771.8 LDB: =============== DONE WITH MIGRATION ================ 62771.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45172500 -49.6092 281.67 330.802 281.67 -7.94605 99.445 330.802 99.445 -201.159 GPRESSURE: 45172500 -49.8663 236.733 309.957 399.038 -144.078 112.854 382.196 -46.1193 17.1873 PRESSAVG: 45172500 -27.202 42.0404 -4.59578 42.0404 62.8067 32.2019 -4.59578 32.2019 27.031 GPRESSAVG: 45172500 -27.703 42.1072 -5.48071 41.8011 63.8203 34.636 -2.80106 29.9218 27.1143 TIMING: 45172500 CPU: 62773.1, 0.0096663/step Wall: 62773.1, 0.0096663/step, 12.9622 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45172500 1925.1401 10453.4613 6903.6587 94.9416 -81504.4674 440.8827 0.0000 0.0000 24418.7164 -37267.6667 310.3162 -61686.3831 -37101.7803 309.0287 -86.2380 -58.9190 348431.8889 20.8786 21.0772 PRESSURE: 45173000 53.3854 -147.688 18.616 -147.688 4.35251 -119.494 18.616 -119.494 -152.744 GPRESSURE: 45173000 138.186 -111.99 232.467 -152.249 24.2782 -351.936 246.698 -11.6696 -169.561 PRESSAVG: 45173000 -25.1299 26.5295 -16.9913 26.5295 40.8565 -18.598 -16.9913 -18.598 2.83999 GPRESSAVG: 45173000 -26.2274 24.8684 -14.598 26.4018 39.6573 -19.8352 -16.2972 -18.7277 3.42798 TIMING: 45173000 CPU: 62777.9, 0.00964589/step Wall: 62777.9, 0.00964589/step, 12.9335 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45173000 1929.9024 10491.6854 6954.9725 98.3979 -81830.3298 944.0872 0.0000 0.0000 24435.8166 -36975.4678 310.5335 -61411.2843 -36797.4220 309.6606 -31.6687 -2.3655 350632.4305 6.1889 5.6193 PRESSURE: 45173500 -355.798 195.308 77.1555 195.308 -0.0530896 -174.802 77.1555 -174.802 -200.143 GPRESSURE: 45173500 -304.364 80.385 173.334 177.366 2.43109 -179.672 54.6981 -250.391 -215.145 PRESSAVG: 45173500 -27.4661 -3.27829 -29.0127 -3.27829 41.4441 -84.5775 -29.0127 -84.5775 19.4414 GPRESSAVG: 45173500 -26.9399 -2.56745 -30.1015 -2.28727 41.3039 -84.9591 -29.5254 -85.4738 18.7629 TIMING: 45173500 CPU: 62782.8, 0.00969009/step Wall: 62782.8, 0.00969009/step, 12.9915 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45173500 1908.8792 10529.6428 6940.3107 84.3188 -81434.9908 568.1306 0.0000 0.0000 24463.9697 -36939.7391 310.8913 -61403.7088 -36765.4940 310.6127 -185.3313 -172.3592 351792.3095 11.1398 11.0423 LDB: ============= START OF LOAD BALANCING ============== 62786.9 LDB: ============== END OF LOAD BALANCING =============== 62786.9 LDB: =============== DONE WITH MIGRATION ================ 62786.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62787.3 LDB: Largest compute 98 load 0.045359 is 13.8% of average load 0.329765 LDB: Average compute 0.012461 is 3.8% of average load 0.329765 LDB: TIME 62787.3 LOAD: AVG 0.329765 MAX 0.348705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62787.3 LOAD: AVG 0.329765 MAX 0.348705 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62787.3 LOAD: AVG 0.329765 MAX 0.348705 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62787.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62787.3 PRESSURE: 45174000 -145.767 -115.274 28.8734 -115.274 398.952 -113.914 28.8734 -113.914 9.79922 GPRESSURE: 45174000 -145.178 -232.798 -97.3317 -99.7573 397.3 -106.453 193.68 -21.2005 63.2215 PRESSAVG: 45174000 -13.099 44.9879 -1.94524 44.9879 5.78342 0.284544 -1.94524 0.284544 -6.69207 GPRESSAVG: 45174000 -15.0869 44.9528 -1.43932 43.1638 6.32211 -1.16836 -3.05353 0.604058 -5.78832 TIMING: 45174000 CPU: 62787.6, 0.00968935/step Wall: 62787.6, 0.00968935/step, 12.9891 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45174000 1908.5671 10535.9844 6868.6737 89.0312 -81504.7935 746.0179 0.0000 0.0000 24531.6652 -36824.8541 311.7516 -61356.5193 -36638.1018 311.6158 87.6616 105.1145 352434.6132 -4.6692 -4.8510 PRESSURE: 45174500 -122.009 -27.3806 283.425 -27.3806 -45.4388 -143.366 283.425 -143.366 355.895 GPRESSURE: 45174500 -77.5347 148.271 292.45 -47.8287 51.4718 -132.394 242.748 -88.0651 214.255 PRESSAVG: 45174500 60.9755 8.28258 22.0732 8.28258 -32.5154 -6.15513 22.0732 -6.15513 -10.949 GPRESSAVG: 45174500 61.1593 8.38432 22.702 8.26696 -32.8317 -5.59005 23.3416 -6.51264 -9.6319 TIMING: 45174500 CPU: 62792.4, 0.00961789/step Wall: 62792.4, 0.0096179/step, 12.892 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45174500 1862.0062 10455.7474 6823.8560 87.9067 -81457.8719 629.8242 0.0000 0.0000 24227.2626 -37371.2688 307.8832 -61598.5315 -37199.3798 309.8950 62.8154 62.7307 351040.6119 5.8370 6.2319 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 605.736 552.427 90.1367 552.427 539.49 81.9249 90.1367 81.9249 515.812 GPRESSURE: 45175000 623.681 414.779 229.818 538.714 589.479 -165.393 92.967 72.0424 535.89 PRESSAVG: 45175000 65.063 15.0878 36.414 15.0878 -49.183 8.87193 36.414 8.87193 0.0452972 GPRESSAVG: 45175000 66.7448 13.8025 35.0081 15.6324 -51.0812 8.66987 34.4093 10.6782 -0.0306208 TIMING: 45175000 CPU: 62797.3, 0.00968511/step Wall: 62797.3, 0.00968511/step, 12.9807 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45175000 1869.5553 10446.7255 6921.7603 95.7874 -81474.0753 675.2390 0.0000 0.0000 24368.0571 -37096.9509 309.6724 -61465.0079 -36905.8013 309.4304 553.6793 583.0166 349837.2291 5.3084 5.2110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45175000 LDB: ============= START OF LOAD BALANCING ============== 62802.4 LDB: ============== END OF LOAD BALANCING =============== 62802.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62802.4 LDB: ============= START OF LOAD BALANCING ============== 62802.8 LDB: Largest compute 77 load 0.043513 is 13.2% of average load 0.330021 LDB: Average compute 0.012474 is 3.8% of average load 0.330021 LDB: TIME 62802.8 LOAD: AVG 0.330021 MAX 0.354267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62802.8 LOAD: AVG 0.330021 MAX 0.354267 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62802.8 LOAD: AVG 0.330021 MAX 0.349459 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62802.8 LDB: =============== DONE WITH MIGRATION ================ 62802.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45175500 133.22 88.2023 494.704 88.2023 -441.572 23.0856 494.704 23.0856 585.522 GPRESSURE: 45175500 180.412 60.4709 248.243 174.132 -332.048 98.9021 431.676 -92.4877 548.041 PRESSAVG: 45175500 99.7732 -32.0665 48.6123 -32.0665 -60.7035 9.03417 48.6123 9.03417 34.2325 GPRESSAVG: 45175500 99.2091 -30.7126 47.8634 -33.0511 -61.0718 11.2217 49.3723 8.39369 35.2296 TIMING: 45175500 CPU: 62802.2, 0.00977322/step Wall: 62802.2, 0.00977322/step, 13.0975 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45175500 1897.7026 10244.1706 6868.1159 93.6805 -81661.1763 728.5242 0.0000 0.0000 24384.5737 -37444.4089 309.8823 -61828.9825 -37267.2371 309.6663 92.3902 132.1348 350945.4758 24.4341 24.4556 PRESSURE: 45176000 64.6446 184.427 13.4462 184.427 -129.776 -64.3351 13.4462 -64.3351 -147.337 GPRESSURE: 45176000 -74.7269 113.478 252.302 210.657 -98.2573 19.7568 -96.7333 -114.889 -74.2902 PRESSAVG: 45176000 22.6557 36.595 71.3856 36.595 -15.7797 -59.5191 71.3856 -59.5191 -9.89852 GPRESSAVG: 45176000 23.4537 36.0194 70.2222 37.006 -14.6383 -60.6692 70.1174 -58.2817 -10.0042 TIMING: 45176000 CPU: 62807, 0.00966174/step Wall: 62807, 0.00966174/step, 12.9467 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45176000 1876.9418 10492.2466 6895.0544 98.7050 -81526.1455 584.7853 0.0000 0.0000 24409.1243 -37169.2881 310.1943 -61578.4124 -36995.1776 308.7255 -70.8231 -82.4248 351634.0152 -1.0075 -0.3963 PRESSURE: 45176500 17.519 -234.949 -148.843 -234.949 -109.591 -82.349 -148.843 -82.349 -231.957 GPRESSURE: 45176500 56.3431 -130.479 -72.8307 -344.918 -10.3257 -82.6024 -188.516 -16.2655 -306.96 PRESSAVG: 45176500 62.6414 3.57607 -2.44679 3.57607 -7.86203 15.0358 -2.44679 15.0358 6.63539 GPRESSAVG: 45176500 62.5807 2.02156 -0.854332 2.86039 -8.31775 15.9517 -1.42132 15.0714 6.24398 TIMING: 45176500 CPU: 62811.8, 0.00966569/step Wall: 62811.8, 0.00966569/step, 12.9507 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45176500 1962.8524 10462.2922 6878.0577 90.8167 -81174.4101 266.4970 0.0000 0.0000 24339.1824 -37174.7116 309.3055 -61513.8940 -37000.2836 309.9525 -108.0097 -86.9809 351347.4705 20.4716 20.1690 LDB: ============= START OF LOAD BALANCING ============== 62817.9 LDB: ============== END OF LOAD BALANCING =============== 62817.9 LDB: =============== DONE WITH MIGRATION ================ 62817.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62818.3 LDB: Largest compute 2528 load 0.043645 is 13.2% of average load 0.330289 LDB: Average compute 0.012476 is 3.8% of average load 0.330289 LDB: TIME 62818.3 LOAD: AVG 0.330289 MAX 0.349659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62818.3 LOAD: AVG 0.330289 MAX 0.349659 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62818.3 LOAD: AVG 0.330289 MAX 0.349659 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62818.3 LDB: =============== DONE WITH MIGRATION ================ 62818.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45177000 356.752 -125.744 -175.885 -125.744 291.108 79.8162 -175.885 79.8162 -594.219 GPRESSURE: 45177000 107.701 -48.8484 -290.418 -228.589 403.957 128.131 -259.661 -47.2512 -393.818 PRESSAVG: 45177000 61.4628 47.3828 57.089 47.3828 -42.5332 78.7208 57.089 78.7208 -5.19576 GPRESSAVG: 45177000 60.8999 46.9641 55.1687 44.3707 -43.4009 78.0956 58.191 78.7199 -5.8017 TIMING: 45177000 CPU: 62816.7, 0.0097033/step Wall: 62816.7, 0.0097033/step, 12.9997 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45177000 1917.7212 10515.0664 6925.7647 103.5825 -81700.7522 712.6171 0.0000 0.0000 24434.7571 -37091.2432 310.5201 -61526.0003 -36915.4583 309.8681 17.8806 39.2801 350418.3824 4.5779 3.8991 PRESSURE: 45177500 366.988 252.334 -301.502 252.334 280.32 -500.805 -301.502 -500.805 270.604 GPRESSURE: 45177500 510.967 230.113 -245.898 281.114 226.042 -422.367 -467.245 -364.891 293.845 PRESSAVG: 45177500 -7.18866 37.8653 -23.8272 37.8653 -1.65783 39.6909 -23.8272 39.6909 -2.53655 GPRESSAVG: 45177500 -6.6426 37.1604 -23.4514 37.4594 -1.04838 39.4339 -25.6535 39.4658 -2.77149 TIMING: 45177500 CPU: 62821.5, 0.00971025/step Wall: 62821.5, 0.00971025/step, 13.0077 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45177500 1939.1761 10554.2211 6927.1666 97.1386 -81521.2405 760.1350 0.0000 0.0000 24419.7651 -36823.6380 310.3296 -61243.4031 -36645.5807 311.0412 305.9706 343.6180 350593.0365 -3.7943 -3.4875 PRESSURE: 45178000 -103.098 338.442 42.4679 338.442 -522.57 248.643 42.4679 248.643 -49.4163 GPRESSURE: 45178000 -139.956 244.037 47.9483 414.933 -465.779 269.798 70.9005 213.563 38.6777 PRESSAVG: 45178000 -91.8233 15.8147 -39.7704 15.8147 16.4141 -35.0357 -39.7704 -35.0357 -14.7326 GPRESSAVG: 45178000 -92.4228 17.3153 -39.9813 15.3087 14.6987 -33.5859 -38.9595 -35.1546 -15.9542 TIMING: 45178000 CPU: 62826.4, 0.00968824/step Wall: 62826.4, 0.00968825/step, 12.9769 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45178000 1937.4607 10386.0015 6982.6783 92.1041 -81977.2034 1009.6134 0.0000 0.0000 24402.6258 -37166.7196 310.1117 -61569.3455 -36985.4456 310.8048 -225.0280 -189.0191 351476.7542 -30.0473 -31.2261 PRESSURE: 45178500 692.851 60.4394 -169.406 60.4394 220.649 39.9104 -169.406 39.9104 95.1611 GPRESSURE: 45178500 623.277 87.2033 -162.638 8.93707 257.798 -45.0357 17.0019 181.129 244.777 PRESSAVG: 45178500 -18.6632 -3.38257 -21.8833 -3.38257 -69.2519 2.16254 -21.8833 2.16254 -3.02782 GPRESSAVG: 45178500 -17.6967 -3.86726 -21.9227 -1.4863 -68.9949 3.2894 -23.68 1.27809 -4.68174 TIMING: 45178500 CPU: 62831.2, 0.00964645/step Wall: 62831.2, 0.00964645/step, 12.9195 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45178500 1919.6577 10333.7437 6936.2502 97.8820 -81770.3697 1035.6562 0.0000 0.0000 24493.7495 -36953.4304 311.2698 -61447.1799 -36779.7317 309.2200 336.2204 375.2837 351220.6218 -30.3143 -30.4578 LDB: ============= START OF LOAD BALANCING ============== 62833.4 LDB: ============== END OF LOAD BALANCING =============== 62833.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62833.4 LDB: ============= START OF LOAD BALANCING ============== 62833.8 LDB: Largest compute 2629 load 0.042953 is 13.0% of average load 0.330737 LDB: Average compute 0.012424 is 3.8% of average load 0.330737 LDB: TIME 62833.8 LOAD: AVG 0.330737 MAX 0.358851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62833.8 LOAD: AVG 0.330737 MAX 0.358851 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62833.8 LOAD: AVG 0.330737 MAX 0.349999 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62833.8 LDB: =============== DONE WITH MIGRATION ================ 62833.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45179000 267.387 -121.42 85.2108 -121.42 -465.53 -439.076 85.2108 -439.076 109.21 GPRESSURE: 45179000 259.657 -66.1734 108.477 -87.3825 -318.278 -459.109 15.3046 -321.601 52.9168 PRESSAVG: 45179000 -7.23259 29.7706 -5.91709 29.7706 42.1281 -18.3321 -5.91709 -18.3321 18.9468 GPRESSAVG: 45179000 -7.12043 29.1519 -6.01196 29.1325 43.3399 -20.056 -4.32138 -18.7649 18.015 TIMING: 45179000 CPU: 62836.1, 0.00973056/step Wall: 62836.1, 0.00973056/step, 13.0308 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45179000 1927.2213 10255.5856 6918.3927 92.8856 -81421.4441 588.7297 0.0000 0.0000 24483.9096 -37154.7196 311.1447 -61638.6292 -36979.3107 310.0304 -29.6443 -1.9012 351269.4726 17.9474 18.0782 PRESSURE: 45179500 -129.037 -143.286 131.661 -143.286 616.404 -274.927 131.661 -274.927 388.508 GPRESSURE: 45179500 -96.9672 -24.7257 52.8767 91.8664 679.614 -240.974 161.127 -289.883 358.706 PRESSAVG: 45179500 -14.3063 9.65084 -46.6565 9.65084 24.5361 36.0882 -46.6565 36.0882 -21.7048 GPRESSAVG: 45179500 -13.0625 9.76692 -49.2044 10.0022 22.7118 35.5905 -44.4583 35.3813 -21.8223 TIMING: 45179500 CPU: 62840.9, 0.00972357/step Wall: 62840.9, 0.00972357/step, 13.0201 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45179500 1905.3958 10456.1642 6868.7577 80.7060 -81375.2237 816.5849 0.0000 0.0000 24275.6460 -36971.9691 308.4981 -61247.6151 -36792.0698 310.6226 291.9584 313.7844 350895.5343 -3.8250 -4.0577 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 -358.822 97.7684 -20.0215 97.7684 326.66 -101.258 -20.0215 -101.258 277.195 GPRESSURE: 45180000 -341.706 -39.0301 -207.744 128.128 413.21 -174.953 43.4139 -181.033 284.797 PRESSAVG: 45180000 30.4607 -27.0407 -50.7506 -27.0407 -24.8187 38.3767 -50.7506 38.3767 -6.65495 GPRESSAVG: 45180000 30.9428 -26.3942 -49.824 -28.903 -25.1221 38.2682 -52.176 39.6321 -7.12707 TIMING: 45180000 CPU: 62845.7, 0.00963063/step Wall: 62845.7, 0.00963063/step, 12.8943 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45180000 1885.1496 10542.1506 6933.4581 102.7007 -81348.9101 633.9449 0.0000 0.0000 24554.2777 -36697.2286 312.0390 -61251.5062 -36514.7740 310.8347 81.6779 118.7672 351837.4599 -0.3377 -0.4355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45180000 LDB: ============= START OF LOAD BALANCING ============== 62848.9 LDB: ============== END OF LOAD BALANCING =============== 62848.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62848.9 LDB: ============= START OF LOAD BALANCING ============== 62849.3 LDB: Largest compute 2528 load 0.044161 is 13.4% of average load 0.329981 LDB: Average compute 0.012473 is 3.8% of average load 0.329981 LDB: TIME 62849.3 LOAD: AVG 0.329981 MAX 0.354867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62849.3 LOAD: AVG 0.329981 MAX 0.354867 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62849.3 LOAD: AVG 0.329981 MAX 0.349575 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62849.3 LDB: =============== DONE WITH MIGRATION ================ 62849.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45180500 933.593 88.0438 64.1147 88.0438 226.35 331.901 64.1147 331.901 -30.6135 GPRESSURE: 45180500 803.358 98.3989 185.148 70.051 290.834 314.069 -23.6791 177.357 84.7443 PRESSAVG: 45180500 44.2721 75.6643 10.6455 75.6643 12.6411 -12.6349 10.6455 -12.6349 -8.48001 GPRESSAVG: 45180500 42.306 75.1181 11.0771 74.8711 11.9274 -11.1524 11.6564 -15.5845 -7.49496 TIMING: 45180500 CPU: 62850.6, 0.00965892/step Wall: 62850.6, 0.00965892/step, 12.9309 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45180500 1882.2179 10340.6608 6892.7147 100.2890 -81514.9121 815.3543 0.0000 0.0000 24460.7924 -37022.8831 310.8509 -61483.6755 -36849.0497 310.4218 376.4430 392.9788 350823.9206 16.1444 15.5795 PRESSURE: 45181000 47.3551 261.305 -381.857 261.305 258.933 141.169 -381.857 141.169 148.875 GPRESSURE: 45181000 52.5421 171.1 -369.4 88.5241 285.437 65.0588 -224.986 -65.6179 125.696 PRESSAVG: 45181000 31.6332 38.8859 -38.3206 38.8859 9.47239 -0.660131 -38.3206 -0.660131 4.8681 GPRESSAVG: 45181000 30.9205 39.9674 -35.8161 40.6065 10.1483 -0.947149 -36.876 0.137775 3.10237 TIMING: 45181000 CPU: 62855.4, 0.00970704/step Wall: 62855.4, 0.00970704/step, 12.994 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45181000 1922.9186 10397.7452 6881.0194 96.2262 -81529.2096 706.7928 0.0000 0.0000 24428.8534 -37095.6541 310.4450 -61524.5076 -36911.3534 310.5271 151.7212 154.5584 350079.1763 15.3246 14.7237 PRESSURE: 45181500 -310.979 38.4431 -50.8016 38.4431 -230.997 -328.644 -50.8016 -328.644 8.94165 GPRESSURE: 45181500 -344.145 -40.8669 -212.717 -218.325 -127.535 -317.062 -67.9829 -245.274 63.4847 PRESSAVG: 45181500 19.5 0.0449288 17.012 0.0449288 24.892 -18.7493 17.012 -18.7493 16.9314 GPRESSAVG: 45181500 19.6566 -0.234039 17.1996 -0.469318 24.6728 -20.7012 17.0733 -19.9512 18.5083 TIMING: 45181500 CPU: 62860.3, 0.0097213/step Wall: 62860.3, 0.00972129/step, 13.0117 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45181500 1873.2417 10232.6246 6930.7730 98.7786 -81348.0373 556.0857 0.0000 0.0000 24308.0944 -37348.4393 308.9104 -61656.5337 -37176.1166 310.0669 -177.6779 -136.0650 350048.0642 20.4412 20.9459 LDB: ============= START OF LOAD BALANCING ============== 62864.4 LDB: ============== END OF LOAD BALANCING =============== 62864.4 LDB: =============== DONE WITH MIGRATION ================ 62864.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62864.8 LDB: Largest compute 2528 load 0.044166 is 13.3% of average load 0.331157 LDB: Average compute 0.012506 is 3.8% of average load 0.331157 LDB: TIME 62864.8 LOAD: AVG 0.331157 MAX 0.360016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62864.8 LOAD: AVG 0.331157 MAX 0.360016 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62864.8 LOAD: AVG 0.331157 MAX 0.349961 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62864.8 LDB: =============== DONE WITH MIGRATION ================ 62864.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45182000 470.004 -216.282 247.424 -216.282 -10.7228 218.307 247.424 218.307 129.43 GPRESSURE: 45182000 481.891 -216.063 337.933 -99.9241 105.38 72.6057 136.706 273.503 91.5213 PRESSAVG: 45182000 -30.4279 -25.2025 -19.6369 -25.2025 51.0908 16.6451 -19.6369 16.6451 2.25556 GPRESSAVG: 45182000 -32.2552 -27.4075 -20.4365 -25.8142 51.4131 15.6425 -19.9001 18.1929 1.8375 TIMING: 45182000 CPU: 62865.2, 0.00979011/step Wall: 62865.2, 0.00979011/step, 13.1024 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45182000 1905.3173 10384.6229 6915.8218 104.5902 -81942.4894 914.8365 0.0000 0.0000 24256.6288 -37460.6718 308.2564 -61717.3006 -37287.6851 308.5389 196.2371 226.2642 350088.3202 7.6395 6.9985 PRESSURE: 45182500 -138.311 392.283 -417.808 392.283 -30.066 101.542 -417.808 101.542 80.0165 GPRESSURE: 45182500 32.3812 336.772 -437.032 566.909 -251.806 186.65 -427.115 60.5324 167.335 PRESSAVG: 45182500 17.4465 24.4796 34.9289 24.4796 -21.411 14.2761 34.9289 14.2761 7.74825 GPRESSAVG: 45182500 19.4474 24.1695 34.4235 24.802 -21.7246 14.3399 34.6506 13.9127 7.49035 TIMING: 45182500 CPU: 62870.1, 0.00975429/step Wall: 62870.1, 0.00975429/step, 13.0531 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45182500 1902.3917 10488.7309 6892.7031 98.1903 -81735.7651 936.9562 0.0000 0.0000 24324.7534 -37092.0395 309.1221 -61416.7929 -36917.3895 309.0767 -29.4535 -17.3632 350897.8723 1.2613 1.7377 PRESSURE: 45183000 -20.5354 316.292 107.117 316.292 -276.419 -359.492 107.117 -359.492 -184.074 GPRESSURE: 45183000 -137.484 217.585 103.534 273.862 -100.03 -218.2 135.773 -207.022 -148.421 PRESSAVG: 45183000 -9.60549 40.0117 14.3863 40.0117 15.347 -80.5823 14.3863 -80.5823 11.6712 GPRESSAVG: 45183000 -10.5009 42.3242 13.5736 39.3401 15.8332 -81.8751 13.3885 -81.4963 11.019 TIMING: 45183000 CPU: 62874.9, 0.00973269/step Wall: 62874.9, 0.00973269/step, 13.0229 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45183000 1899.5590 10487.7087 6916.6715 97.7264 -81584.2259 591.0625 0.0000 0.0000 24502.4629 -37089.0350 311.3805 -61591.4978 -36910.9193 309.5667 -160.3426 -128.6450 349770.4145 5.8043 5.4504 LDB: ============= START OF LOAD BALANCING ============== 62880 LDB: ============== END OF LOAD BALANCING =============== 62880 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62880 LDB: ============= START OF LOAD BALANCING ============== 62880.4 LDB: Largest compute 2547 load 0.043695 is 13.2% of average load 0.329787 LDB: Average compute 0.012433 is 3.8% of average load 0.329787 LDB: TIME 62880.4 LOAD: AVG 0.329787 MAX 0.355085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62880.4 LOAD: AVG 0.329787 MAX 0.355085 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62880.4 LOAD: AVG 0.329787 MAX 0.347549 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62880.4 LDB: =============== DONE WITH MIGRATION ================ 62880.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45183500 -186.902 -298.217 354.975 -298.217 -126.35 -155.016 354.975 -155.016 621.159 GPRESSURE: 45183500 -149.92 -224.889 370.443 -310.117 65.6673 -400.912 364.574 -167.887 431.583 PRESSAVG: 45183500 35.8211 47.6696 22.7644 47.6696 -33.6388 -2.12558 22.7644 -2.12558 19.8336 GPRESSAVG: 45183500 35.9202 47.0899 23.4009 49.3964 -32.8223 -1.76963 23.6115 0.14781 20.0093 TIMING: 45183500 CPU: 62879.8, 0.00973598/step Wall: 62879.8, 0.00973597/step, 13.0259 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45183500 1912.5728 10435.9056 6904.2022 89.7565 -81344.2009 598.9714 0.0000 0.0000 24537.6697 -36865.1227 311.8279 -61402.7924 -36692.6884 310.7077 102.6358 115.7766 349960.1667 7.3386 7.7024 PRESSURE: 45184000 331.773 115.956 -185.168 115.956 99.3019 51.7741 -185.168 51.7741 -32.4046 GPRESSURE: 45184000 348.065 148.242 -263.981 11.9576 155.996 47.0638 -68.9096 26.8215 7.1613 PRESSAVG: 45184000 27.1383 30.5871 29.5031 30.5871 12.6381 42.2434 29.5031 42.2434 -7.55742 GPRESSAVG: 45184000 26.6303 31.0798 28.5909 32.2208 13.4891 43.1559 29.3709 43.5881 -7.91582 TIMING: 45184000 CPU: 62884.7, 0.00975581/step Wall: 62884.7, 0.00975581/step, 13.0511 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45184000 1904.0449 10474.6404 6927.0338 79.8692 -81351.8357 488.1566 0.0000 0.0000 24470.3429 -37007.7479 310.9723 -61478.0908 -36820.9313 310.9909 132.8901 170.4073 350103.1147 10.7397 10.7345 PRESSURE: 45184500 319.084 181.732 -10.4329 181.732 418.365 11.3015 -10.4329 11.3015 512.436 GPRESSURE: 45184500 469.479 60.1292 108.255 2.75825 436.024 -105.361 -36.38 82.6281 414.694 PRESSAVG: 45184500 4.25458 -47.8098 9.97342 -47.8098 66.0472 13.9431 9.97342 13.9431 -33.1069 GPRESSAVG: 45184500 4.00606 -46.2414 12.5273 -48.8167 64.451 15.2343 9.01812 15.4487 -33.5283 TIMING: 45184500 CPU: 62889.5, 0.00965301/step Wall: 62889.5, 0.00965301/step, 12.9122 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45184500 1906.0676 10437.5060 6898.6076 101.0019 -81836.7735 879.6935 0.0000 0.0000 24175.0436 -37438.8532 307.2196 -61613.8969 -37264.3709 309.1877 416.6281 440.0658 349806.9935 12.3983 11.6429 LDB: ============= START OF LOAD BALANCING ============== 62895.5 LDB: ============== END OF LOAD BALANCING =============== 62895.5 LDB: =============== DONE WITH MIGRATION ================ 62895.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62895.9 LDB: Largest compute 2547 load 0.043943 is 13.4% of average load 0.328919 LDB: Average compute 0.012430 is 3.8% of average load 0.328919 LDB: TIME 62895.9 LOAD: AVG 0.328919 MAX 0.353236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62895.9 LOAD: AVG 0.328919 MAX 0.353236 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62895.9 LOAD: AVG 0.328919 MAX 0.348442 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62895.9 LDB: =============== DONE WITH MIGRATION ================ 62895.9 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 -326.12 -295.656 -479.525 -295.656 320.381 -201.313 -479.525 -201.313 482.26 GPRESSURE: 45185000 -226.478 -420.225 -362.677 -206.454 122.004 -126.539 -440.228 62.969 588.035 PRESSAVG: 45185000 -44.338 -30.8916 -46.4192 -30.8916 -24.52 -26.3395 -46.4192 -26.3395 -19.749 GPRESSAVG: 45185000 -42.6668 -32.5184 -47.8652 -29.7985 -25.4161 -25.6758 -46.6016 -24.6913 -19.1951 TIMING: 45185000 CPU: 62894.3, 0.00964637/step Wall: 62894.3, 0.00964637/step, 12.902 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45185000 1927.8363 10473.9594 6937.2505 85.8476 -81694.6399 708.8456 0.0000 0.0000 24272.2924 -37288.6080 308.4555 -61560.9004 -37111.9025 307.9827 158.8406 161.1869 350368.8552 -29.5357 -29.0927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45185000 PRESSURE: 45185500 480.673 51.6182 -217.244 51.6182 517.926 114.908 -217.244 114.908 -371.41 GPRESSURE: 45185500 421.027 -154.097 -220.79 218.119 472.115 136.288 -232.912 95.8663 -274.864 PRESSAVG: 45185500 13.194 46.63 -35.3553 46.63 5.567 -30.1825 -35.3553 -30.1825 -15.9897 GPRESSAVG: 45185500 13.3895 45.5295 -34.9779 45.8351 5.52102 -29.419 -35.0721 -31.3344 -15.9553 TIMING: 45185500 CPU: 62899.2, 0.00971346/step Wall: 62899.2, 0.00971346/step, 12.9904 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45185500 1868.8032 10482.0025 6881.0453 88.1362 -81539.1218 574.1169 0.0000 0.0000 24616.3530 -37028.6648 312.8278 -61645.0178 -36850.0177 309.6533 209.0629 206.0928 350023.7235 0.9238 0.9851 PRESSURE: 45186000 297.939 -96.4598 34.0803 -96.4598 -504.924 120.178 34.0803 120.178 55.7571 GPRESSURE: 45186000 266.14 -173.625 -100.852 -135.067 -492.175 -7.39957 76.0106 124.172 89.757 PRESSAVG: 45186000 59.9517 81.4582 -25.044 81.4582 6.04571 -4.61525 -25.044 -4.61525 16.1414 GPRESSAVG: 45186000 59.5129 81.3715 -26.8388 80.4869 6.17757 -5.35842 -24.5442 -3.79461 16.9015 TIMING: 45186000 CPU: 62904.1, 0.00974213/step Wall: 62904.1, 0.00974213/step, 13.0274 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45186000 1952.1001 10536.9538 6919.1845 116.3694 -81445.7831 576.5330 0.0000 0.0000 24331.4144 -37013.2279 309.2068 -61344.6423 -36833.7836 311.0497 -50.4094 -45.4257 351506.9756 27.3796 27.5307 PRESSURE: 45186500 -31.9596 -82.4917 123.412 -82.4917 235.079 -327.035 123.412 -327.035 70.2742 GPRESSURE: 45186500 -152.02 -105.419 239.606 -74.5934 190.855 -231.703 -2.09753 -367.806 245.658 PRESSAVG: 45186500 -28.2109 39.8223 36.9198 39.8223 -50.3548 23.4778 36.9198 23.4778 -0.0856432 GPRESSAVG: 45186500 -25.8511 40.2985 38.4972 38.2194 -50.0259 25.406 36.7056 21.8543 -0.761552 TIMING: 45186500 CPU: 62908.9, 0.00975872/step Wall: 62908.9, 0.00975872/step, 13.0482 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45186500 1903.9488 10451.7785 6939.5603 97.1015 -81241.4525 665.9878 0.0000 0.0000 24380.8954 -36802.1802 309.8356 -61183.0756 -36636.1131 311.0115 91.1312 94.8310 350107.5429 -26.2171 -25.5462 LDB: ============= START OF LOAD BALANCING ============== 62911.1 LDB: ============== END OF LOAD BALANCING =============== 62911.1 LDB: =============== DONE WITH MIGRATION ================ 62911.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62911.5 LDB: Largest compute 132 load 0.042125 is 12.7% of average load 0.331079 LDB: Average compute 0.012472 is 3.8% of average load 0.331079 LDB: TIME 62911.5 LOAD: AVG 0.331079 MAX 0.35565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62911.5 LOAD: AVG 0.331079 MAX 0.35565 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62911.5 LOAD: AVG 0.331079 MAX 0.350597 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62911.5 LDB: =============== DONE WITH MIGRATION ================ 62911.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45187000 340.752 -194.545 -326.171 -194.545 -74.5694 -39.4613 -326.171 -39.4613 180.838 GPRESSURE: 45187000 317.007 -72.0001 -234.72 -172.839 56.6449 -151.391 -138.477 81.4982 164.445 PRESSAVG: 45187000 23.3254 16.2314 -0.593607 16.2314 -8.13489 -19.009 -0.593607 -19.009 -9.14435 GPRESSAVG: 45187000 21.7684 17.845 -1.57875 15.848 -8.38491 -19.7577 -0.0633145 -18.9314 -9.75569 TIMING: 45187000 CPU: 62913.8, 0.00977482/step Wall: 62913.8, 0.00977482/step, 13.0684 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45187000 1944.8981 10491.8459 6908.0087 95.8658 -81077.0679 416.7996 0.0000 0.0000 24412.6872 -36806.9627 310.2396 -61219.6498 -36638.2320 310.7892 149.0069 179.3658 351089.6383 2.0154 1.2093 PRESSURE: 45187500 -202.535 9.89261 -122.872 9.89261 -633.84 189.768 -122.872 189.768 56.9832 GPRESSURE: 45187500 -207.004 25.4589 -178.122 -40.1655 -580.817 -23.0029 145.403 342.637 109.756 PRESSAVG: 45187500 40.9609 -0.761153 7.06485 -0.761153 -23.9735 52.4136 7.06485 52.4136 -1.58214 GPRESSAVG: 45187500 41.4933 -1.34241 8.7252 -2.13451 -25.4466 52.6457 5.81769 51.3304 -1.67716 TIMING: 45187500 CPU: 62918.7, 0.00970145/step Wall: 62918.7, 0.00970145/step, 12.969 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45187500 1856.7038 10478.2853 6896.4663 84.9132 -81539.4929 684.0182 0.0000 0.0000 24471.7224 -37067.3837 310.9898 -61539.1062 -36900.7914 310.9420 -259.7972 -226.0217 352921.5506 5.1351 4.7899 PRESSURE: 45188000 417.518 -234.442 327.661 -234.442 369.481 284.651 327.661 284.651 406.83 GPRESSURE: 45188000 361.525 -240.564 407.033 -282.746 321.848 384.363 344.5 122.516 534.068 PRESSAVG: 45188000 12.333 -17.7916 13.9463 -17.7916 -12.4092 -24.0249 13.9463 -24.0249 -21.2539 GPRESSAVG: 45188000 11.3673 -18.2752 15.2587 -15.9796 -12.4647 -23.5039 14.9009 -23.8378 -21.641 TIMING: 45188000 CPU: 62923.5, 0.00963605/step Wall: 62923.5, 0.00963605/step, 12.8802 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45188000 1836.3560 10454.8618 6878.5619 82.4565 -81418.2361 862.7693 0.0000 0.0000 24382.6397 -36920.5910 309.8578 -61303.2307 -36738.4917 310.1139 397.9428 405.8137 353389.7366 -7.1100 -7.5795 LDB: ============= START OF LOAD BALANCING ============== 62926.6 LDB: ============== END OF LOAD BALANCING =============== 62926.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62926.6 LDB: ============= START OF LOAD BALANCING ============== 62927 LDB: Largest compute 2528 load 0.043728 is 13.3% of average load 0.328496 LDB: Average compute 0.012387 is 3.8% of average load 0.328496 LDB: TIME 62927 LOAD: AVG 0.328496 MAX 0.355138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62927 LOAD: AVG 0.328496 MAX 0.355138 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62927 LOAD: AVG 0.328496 MAX 0.347833 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62927 LDB: =============== DONE WITH MIGRATION ================ 62927 Info: useSync: 1 useProxySync: 0 PRESSURE: 45188500 -40.4171 33.6932 93.8655 33.6932 296.271 377.77 93.8655 377.77 76.7958 GPRESSURE: 45188500 -45.813 65.3871 76.4717 38.2384 422.544 427.101 -24.44 317.895 42.3577 PRESSAVG: 45188500 14.1507 14.2645 4.31716 14.2645 -20.4671 26.0414 4.31716 26.0414 -11.87 GPRESSAVG: 45188500 14.2976 15.2555 3.63081 13.3325 -20.6939 25.6876 4.28814 26.8954 -12.4384 TIMING: 45188500 CPU: 62928.3, 0.00961387/step Wall: 62928.3, 0.00961387/step, 12.8492 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45188500 1893.8598 10429.8825 6938.6796 87.2509 -81514.3734 842.3912 0.0000 0.0000 24590.3116 -36731.9979 312.4969 -61322.3095 -36564.5605 310.9362 110.8831 139.6963 350553.7640 -6.0621 -6.2782 PRESSURE: 45189000 -239.29 -68.6215 51.7632 -68.6215 147.678 -181.001 51.7632 -181.001 404.536 GPRESSURE: 45189000 -116.776 -211.471 11.4979 49.5647 91.7288 -159.595 -111.351 -170.92 319.524 PRESSAVG: 45189000 6.64897 24.0204 -56.5427 24.0204 -52.2678 63.9791 -56.5427 63.9791 -28.008 GPRESSAVG: 45189000 7.70828 23.3235 -56.7222 21.6186 -54.2793 63.883 -55.978 63.147 -27.3564 TIMING: 45189000 CPU: 62933.1, 0.00969077/step Wall: 62933.1, 0.00969077/step, 12.9506 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45189000 1944.2662 10371.6231 6898.5308 94.8986 -81374.0810 598.2005 0.0000 0.0000 24358.8300 -37107.7318 309.5552 -61466.5618 -36934.4830 310.6135 104.3080 98.1591 351047.8954 -24.5423 -24.6425 PRESSURE: 45189500 152.893 -138.252 269.546 -138.252 -376.087 -315.192 269.546 -315.192 309.099 GPRESSURE: 45189500 125.593 -182.722 244.821 -185.322 -353.256 -313.511 235.842 -172.36 354.21 PRESSAVG: 45189500 -12.2093 129.517 14.8686 129.517 -0.0239751 -51.8466 14.8686 -51.8466 31.261 GPRESSAVG: 45189500 -12.6713 128.492 13.2289 129.762 0.122549 -52.7975 13.4543 -49.4953 31.413 TIMING: 45189500 CPU: 62938, 0.00977587/step Wall: 62938, 0.00977587/step, 13.063 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45189500 1885.0972 10512.5855 6924.7283 75.9144 -81364.9293 636.5502 0.0000 0.0000 24300.9980 -37029.0557 308.8202 -61330.0537 -36847.6997 310.1286 28.6351 42.1825 350522.4840 6.3426 6.2881 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 2629 load 0.041443 is 12.6% of average load 0.328203 LDB: Average compute 0.012430 is 3.8% of average load 0.328203 LDB: TIME 62942.5 LOAD: AVG 0.328203 MAX 0.354763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62942.5 LOAD: AVG 0.328203 MAX 0.354763 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62942.6 LOAD: AVG 0.328203 MAX 0.347591 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62942.6 LDB: =============== DONE WITH MIGRATION ================ 62942.6 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 PRESSURE: 45190000 -176.231 -515.446 338.126 -515.446 -81.431 -33.5588 338.126 -33.5588 -323.178 GPRESSURE: 45190000 -30.4241 -560.877 394.14 -472.323 -175.034 -95.633 391.467 -11.564 -332.309 PRESSAVG: 45190000 135.098 -32.0137 8.52988 -32.0137 -136.96 -66.7151 8.52988 -66.7151 34.9811 GPRESSAVG: 45190000 133.856 -31.9801 9.05305 -31.4536 -136.888 -68.8398 8.42307 -67.9117 33.15 TIMING: 45190000 CPU: 62942.9, 0.00972981/step Wall: 62942.9, 0.00972981/step, 13.0001 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45190000 1965.1600 10483.3427 6872.4274 86.7440 -81439.9186 550.3756 0.0000 0.0000 24720.8840 -36760.9849 314.1562 -61481.8689 -36573.8604 311.2144 -193.6132 -179.2554 350900.2846 11.0398 10.0393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45190000 WRITING VELOCITIES TO RESTART FILE AT STEP 45190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45190500 -70.1144 179.505 -66.3222 179.505 -832.901 58.7287 -66.3222 58.7287 -177.168 GPRESSURE: 45190500 -37.7843 186.632 -16.9375 252.923 -675.797 -21.366 -195.538 139.501 -218.329 PRESSAVG: 45190500 39.5444 -18.0498 -30.1936 -18.0498 -60.3165 -2.83836 -30.1936 -2.83836 -1.33329 GPRESSAVG: 45190500 40.2265 -18.3825 -28.6589 -17.5609 -59.1772 -1.33359 -31.067 -3.74974 -2.77467 TIMING: 45190500 CPU: 62947.8, 0.00974148/step Wall: 62947.8, 0.00974148/step, 13.0143 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45190500 1932.0481 10540.5540 6879.1190 93.7510 -81376.2955 652.6590 0.0000 0.0000 24597.5804 -36680.5841 312.5893 -61278.1645 -36502.1062 311.7849 -360.0611 -310.6366 351882.7003 -7.3685 -7.2418 PRESSURE: 45191000 244.537 -50.4219 69.9686 -50.4219 -236.625 -156.5 69.9686 -156.5 -70.0125 GPRESSURE: 45191000 213.618 -97.6572 -16.2904 -181.71 -260.998 -274.088 72.5528 -171.486 29.9959 PRESSAVG: 45191000 18.3875 -16.0685 5.81538 -16.0685 -5.65479 -82.4055 5.81538 -82.4055 -7.63406 GPRESSAVG: 45191000 16.8621 -16.9168 3.95029 -18.2733 -5.15282 -84.9942 2.01228 -82.0691 -7.85271 TIMING: 45191000 CPU: 62952.6, 0.00974475/step Wall: 62952.6, 0.00974475/step, 13.0174 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45191000 1890.1406 10543.8250 6887.5232 79.9346 -81560.2657 722.6196 0.0000 0.0000 24345.1720 -37091.0507 309.3816 -61436.2228 -36910.6411 311.6176 -20.7002 -5.7946 351131.3648 1.6995 1.2855 LDB: ============= START OF LOAD BALANCING ============== 62957.7 LDB: ============== END OF LOAD BALANCING =============== 62957.7 LDB: =============== DONE WITH MIGRATION ================ 62957.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62958.1 LDB: Largest compute 2528 load 0.042122 is 12.8% of average load 0.329689 LDB: Average compute 0.012463 is 3.8% of average load 0.329689 LDB: TIME 62958.1 LOAD: AVG 0.329689 MAX 0.358073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62958.1 LOAD: AVG 0.329689 MAX 0.358073 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62958.1 LOAD: AVG 0.329689 MAX 0.349299 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62958.1 LDB: =============== DONE WITH MIGRATION ================ 62958.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45191500 -80.1413 -35.153 -175.684 -35.153 76.6924 205.741 -175.684 205.741 36.9522 GPRESSURE: 45191500 24.2975 -122.289 -9.19605 -58.1817 59.783 132.791 -346.247 212.746 10.9262 PRESSAVG: 45191500 112.94 60.9301 7.89021 60.9301 -10.6404 2.93448 7.89021 2.93448 5.82723 GPRESSAVG: 45191500 115.328 60.1811 8.34141 63.3976 -10.0321 3.71069 9.00647 4.20704 5.98889 TIMING: 45191500 CPU: 62957.5, 0.0097044/step Wall: 62957.5, 0.0097044/step, 12.9621 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45191500 1922.5669 10515.2818 6927.6408 93.4932 -81497.2684 567.6880 0.0000 0.0000 24181.8581 -37288.7396 307.3062 -61470.5977 -37114.3731 308.9325 11.1678 31.6689 352078.0577 36.0422 37.0948 PRESSURE: 45192000 -2.73449 -190.932 150.145 -190.932 26.2601 -359.139 150.145 -359.139 202.775 GPRESSURE: 45192000 -130.905 -106.654 96.3312 -65.7088 151.108 -558.369 -59.4552 -463.239 258.002 PRESSAVG: 45192000 16.1473 -3.80321 25.9302 -3.80321 40.9748 -20.7245 25.9302 -20.7245 26.6292 GPRESSAVG: 45192000 16.1808 -3.68337 23.5885 -3.79945 40.2763 -20.0501 25.3091 -21.7209 27.7061 TIMING: 45192000 CPU: 62962.4, 0.00975007/step Wall: 62962.4, 0.00975007/step, 13.0218 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45192000 1860.3297 10381.3936 6881.0415 99.4728 -81423.6864 661.5398 0.0000 0.0000 24321.2253 -37218.6835 309.0773 -61539.9089 -37038.3516 309.0488 75.4336 92.7349 350488.1579 27.9171 28.0544 PRESSURE: 45192500 -41.2714 192.911 -9.81862 192.911 -733.281 2.18856 -9.81862 2.18856 249.482 GPRESSURE: 45192500 68.238 246.775 123.84 307.569 -741.145 -11.3906 -3.14973 276.835 279.671 PRESSAVG: 45192500 -13.3375 -10.198 -18.2421 -10.198 -14.5844 -52.3587 -18.2421 -52.3587 -34.4912 GPRESSAVG: 45192500 -12.2001 -9.09569 -18.2626 -10.2288 -12.4664 -52.5426 -19.788 -49.3916 -33.1931 TIMING: 45192500 CPU: 62967.2, 0.00975339/step Wall: 62967.2, 0.00975339/step, 13.0248 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45192500 1919.6428 10489.3666 6873.4708 88.1241 -81445.0901 650.2344 0.0000 0.0000 24641.7545 -36782.4969 313.1506 -61424.2514 -36614.4549 310.2336 -175.0235 -131.0786 350226.1943 -20.8044 -19.2865 LDB: ============= START OF LOAD BALANCING ============== 62973.3 LDB: ============== END OF LOAD BALANCING =============== 62973.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62973.3 LDB: ============= START OF LOAD BALANCING ============== 62973.7 LDB: Largest compute 107 load 0.043667 is 13.3% of average load 0.328804 LDB: Average compute 0.012437 is 3.8% of average load 0.328804 LDB: TIME 62973.7 LOAD: AVG 0.328804 MAX 0.357439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62973.7 LOAD: AVG 0.328804 MAX 0.357439 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62973.7 LOAD: AVG 0.328804 MAX 0.346751 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62973.7 LDB: =============== DONE WITH MIGRATION ================ 62973.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45193000 250.345 215.505 -61.8694 215.505 299.761 241.7 -61.8694 241.7 59.4058 GPRESSURE: 45193000 299.283 24.8082 -40.357 413.956 374.012 182.388 -8.49953 341.338 10.8307 PRESSAVG: 45193000 -6.58777 -25.7981 4.38525 -25.7981 -2.13451 -17.9385 4.38525 -17.9385 -4.65192 GPRESSAVG: 45193000 -7.39832 -24.4824 3.14902 -26.4616 -0.977565 -18.7577 4.49063 -19.982 -6.87297 TIMING: 45193000 CPU: 62972.1, 0.00972613/step Wall: 62972.1, 0.00972613/step, 12.9871 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45193000 1896.9098 10478.6959 6898.0398 90.5733 -81496.3543 766.3159 0.0000 0.0000 24662.9640 -36702.8554 313.4202 -61365.8194 -36530.1613 312.3566 203.1707 228.0417 350034.4316 -4.4581 -5.0829 PRESSURE: 45193500 193.351 242 127.489 242 206.103 -377.982 127.489 -377.982 143.368 GPRESSURE: 45193500 248.064 206.557 203.077 59.6669 277.225 -99.1044 152.089 -381.073 142.702 PRESSAVG: 45193500 30.033 18.8473 -5.70045 18.8473 -24.8528 -14.468 -5.70045 -14.468 23.4006 GPRESSAVG: 45193500 27.8182 17.1634 -6.22964 20.5242 -24.5437 -13.3186 -6.49855 -14.7357 26.5423 TIMING: 45193500 CPU: 62977, 0.00970529/step Wall: 62977, 0.00970529/step, 12.9579 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45193500 1859.7947 10548.3495 6878.8509 89.7735 -81593.5933 668.8218 0.0000 0.0000 24657.0596 -36890.9433 313.3451 -61548.0029 -36699.3094 312.0988 180.9405 222.6639 349309.5261 9.5269 9.9389 PRESSURE: 45194000 314.137 26.7454 248.703 26.7454 -241.295 74.7779 248.703 74.7779 207.24 GPRESSURE: 45194000 337.175 -70.586 189.269 25.5265 -361.738 89.6172 275.115 193.985 341.709 PRESSAVG: 45194000 37.2538 31.6481 -39.3836 31.6481 0.891641 -33.4949 -39.3836 -33.4949 -14.4466 GPRESSAVG: 45194000 38.129 30.5096 -38.5363 32.1151 0.793031 -35.0558 -39.2563 -33.3757 -14.6894 TIMING: 45194000 CPU: 62981.8, 0.00970689/step Wall: 62981.8, 0.00970689/step, 12.9587 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45194000 1934.9019 10460.8985 6870.1867 86.1026 -81588.3273 800.5688 0.0000 0.0000 24531.5146 -36904.1542 311.7497 -61435.6688 -36725.5418 311.5923 93.3607 105.7154 350372.7168 7.8996 8.0775 PRESSURE: 45194500 170.016 -78.3873 -203.225 -78.3873 -238.21 28.9421 -203.225 28.9421 196.325 GPRESSURE: 45194500 -1.64428 -257.393 -134.877 -105.783 -161.668 -104.825 -63.4521 94.0342 363.593 PRESSAVG: 45194500 90.2814 -1.70192 -34.1347 -1.70192 4.46335 27.9977 -34.1347 27.9977 -7.02848 GPRESSAVG: 45194500 89.3316 -2.38107 -35.8217 -0.219163 5.01204 26.2285 -31.754 28.8358 -5.96813 TIMING: 45194500 CPU: 62986.7, 0.00974498/step Wall: 62986.7, 0.00974498/step, 13.0082 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45194500 1935.9601 10465.6557 6886.9796 104.3635 -81331.7349 549.5714 0.0000 0.0000 24603.9914 -36785.2133 312.6707 -61389.2047 -36615.5844 312.2567 42.7105 66.7603 349171.9585 29.2388 29.4585 LDB: ============= START OF LOAD BALANCING ============== 62988.9 LDB: ============== END OF LOAD BALANCING =============== 62988.9 LDB: =============== DONE WITH MIGRATION ================ 62988.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62989.3 LDB: Largest compute 2515 load 0.044420 is 13.5% of average load 0.329687 LDB: Average compute 0.012505 is 3.8% of average load 0.329687 LDB: TIME 62989.3 LOAD: AVG 0.329687 MAX 0.354213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 62989.3 LOAD: AVG 0.329687 MAX 0.354213 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 62989.3 LOAD: AVG 0.329687 MAX 0.34925 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 62989.3 LDB: =============== DONE WITH MIGRATION ================ 62989.3 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 447.25 -154.786 139.337 -154.786 458.085 152.715 139.337 152.715 493.053 GPRESSURE: 45195000 370.923 -11.0929 139.351 52.4748 429.582 229.739 292.41 8.33133 585.376 PRESSAVG: 45195000 -17.3582 30.3115 8.78481 30.3115 2.9002 -6.91719 8.78481 -6.91719 8.40402 GPRESSAVG: 45195000 -17.3512 31.5887 9.23025 30.4889 2.59664 -4.78503 8.96039 -9.05385 8.1965 TIMING: 45195000 CPU: 62991.5, 0.0096884/step Wall: 62991.5, 0.0096884/step, 12.9313 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45195000 1899.1917 10459.2101 6908.0966 81.2742 -81578.9405 728.8809 0.0000 0.0000 24412.2341 -37090.0530 310.2338 -61502.2871 -36896.6245 310.9366 466.1295 461.9600 352139.7145 -2.0180 -2.1860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45195000 PRESSURE: 45195500 114.433 70.6742 177.06 70.6742 -369.261 -125.065 177.06 -125.065 -6.96094 GPRESSURE: 45195500 50.8027 98.6259 277.516 136.711 -293.901 -48.4796 350.903 -228.028 72.6473 PRESSAVG: 45195500 -30.0031 15.0936 26.1646 15.0936 3.8002 -42.213 26.1646 -42.213 8.43567 GPRESSAVG: 45195500 -30.1982 14.1136 26.6193 14.9376 5.83722 -42.5462 26.5405 -42.0688 8.49411 TIMING: 45195500 CPU: 62996.4, 0.00967495/step Wall: 62996.4, 0.00967495/step, 12.912 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45195500 1899.9396 10447.4883 6929.5529 91.5540 -81404.8105 693.3279 0.0000 0.0000 24372.5374 -36970.4103 309.7294 -61342.9478 -36799.7866 309.3667 -87.2629 -56.8169 350059.2946 -5.9224 -5.2890 PRESSURE: 45196000 -147.442 14.9935 -166.682 14.9935 261.494 -172.677 -166.682 -172.677 -222.351 GPRESSURE: 45196000 -58.9706 -41.7258 -171.596 -42.7081 344.4 -108.074 -142.283 -203.63 -289.078 PRESSAVG: 45196000 -6.71628 43.7892 -46.9226 43.7892 1.55672 31.6852 -46.9226 31.6852 40.4143 GPRESSAVG: 45196000 -5.45618 42.7646 -45.387 45.4155 1.19558 31.384 -48.5265 30.9949 38.3916 TIMING: 45196000 CPU: 63001.2, 0.00963807/step Wall: 63001.2, 0.00963807/step, 12.8615 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45196000 1904.0301 10458.6180 6974.2990 82.7197 -81466.9099 548.6853 0.0000 0.0000 24372.9138 -37125.6439 309.7342 -61498.5577 -36946.5462 310.4496 -36.0998 -1.2163 350593.2822 11.7516 11.3770 LDB: ============= START OF LOAD BALANCING ============== 63004.3 LDB: ============== END OF LOAD BALANCING =============== 63004.3 LDB: =============== DONE WITH MIGRATION ================ 63004.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63004.7 LDB: Largest compute 2528 load 0.041929 is 12.8% of average load 0.328787 LDB: Average compute 0.012437 is 3.8% of average load 0.328787 LDB: TIME 63004.7 LOAD: AVG 0.328787 MAX 0.355575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63004.7 LOAD: AVG 0.328787 MAX 0.355575 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63004.7 LOAD: AVG 0.328787 MAX 0.348115 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63004.7 LDB: =============== DONE WITH MIGRATION ================ 63004.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45196500 -204.284 -101.703 -20.6722 -101.703 -223.801 -115.749 -20.6722 -115.749 -239.281 GPRESSURE: 45196500 -190.324 -53.7365 103.48 67.5395 -138.46 -106.854 -140.343 30.8142 -276.53 PRESSAVG: 45196500 -35.6196 -25.4663 -57.0538 -25.4663 11.2384 48.4867 -57.0538 48.4867 31.0447 GPRESSAVG: 45196500 -34.3771 -24.8284 -57.0537 -26.6432 11.6084 50.7964 -55.1014 50.57 29.3095 TIMING: 45196500 CPU: 63006, 0.00970009/step Wall: 63006, 0.00970009/step, 12.9429 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45196500 1952.8527 10552.7076 6933.5563 80.9172 -81755.3300 559.3392 0.0000 0.0000 24507.0233 -37168.9336 311.4384 -61675.9569 -36984.1643 310.2123 -222.4552 -201.7716 349778.3524 2.2212 2.1803 PRESSURE: 45197000 -253.675 -41.4196 -67.3023 -41.4196 341.852 152.137 -67.3023 152.137 35.4126 GPRESSURE: 45197000 -148.728 -116.436 -41.9081 -250.463 349.733 213.608 -148.841 237.667 -30.7549 PRESSAVG: 45197000 45.3284 -0.903837 15.0783 -0.903837 56.2987 32.9824 15.0783 32.9824 -9.18517 GPRESSAVG: 45197000 45.8288 0.675371 14.4551 -1.49883 55.7744 32.1189 14.5845 31.9953 -9.57577 TIMING: 45197000 CPU: 63010.9, 0.00969429/step Wall: 63010.9, 0.00969429/step, 12.9338 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45197000 1897.6379 10373.9374 6922.2127 95.6261 -81423.9557 505.4998 0.0000 0.0000 24502.9891 -37126.0527 311.3872 -61629.0418 -36940.0784 310.2864 41.1964 56.7500 350445.0220 30.8140 30.6758 PRESSURE: 45197500 -311.322 94.375 127.079 94.375 212.302 -174.798 127.079 -174.798 436.639 GPRESSURE: 45197500 -269.981 -118.092 94.5248 92.8025 155.107 12.8389 98.4608 -437.513 558.945 PRESSAVG: 45197500 12.485 5.02311 9.75829 5.02311 -35.3647 4.98041 9.75829 4.98041 1.78856 GPRESSAVG: 45197500 11.2986 4.07576 8.80857 6.84121 -34.9441 3.33032 9.69865 1.67955 0.77784 TIMING: 45197500 CPU: 63015.7, 0.00966195/step Wall: 63015.7, 0.00966194/step, 12.8893 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45197500 1902.0483 10308.9417 6898.4807 91.5502 -81463.1617 488.7983 0.0000 0.0000 24462.2261 -37311.1165 310.8692 -61773.3426 -37129.1691 310.3119 112.5394 148.0236 349726.6823 -7.0304 -7.6226 LDB: ============= START OF LOAD BALANCING ============== 63019.8 LDB: ============== END OF LOAD BALANCING =============== 63019.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63019.8 LDB: ============= START OF LOAD BALANCING ============== 63020.2 LDB: Largest compute 127 load 0.042480 is 12.9% of average load 0.329760 LDB: Average compute 0.012491 is 3.8% of average load 0.329760 LDB: TIME 63020.2 LOAD: AVG 0.32976 MAX 0.364311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63020.2 LOAD: AVG 0.32976 MAX 0.364311 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63020.2 LOAD: AVG 0.32976 MAX 0.349147 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63020.2 LDB: =============== DONE WITH MIGRATION ================ 63020.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45198000 190.832 277.883 28.273 277.883 -318.507 -38.8076 28.273 -38.8076 508.682 GPRESSURE: 45198000 138.932 265.283 4.14074 109.599 -235.63 -239.786 162.1 91.9251 533.476 PRESSAVG: 45198000 39.6132 24.0145 5.74308 24.0145 -64.5426 50.6176 5.74308 50.6176 29.925 GPRESSAVG: 45198000 37.943 24.3988 6.53254 25.2199 -65.0233 50.5481 5.84535 53.6435 31.3976 TIMING: 45198000 CPU: 63020.6, 0.00972218/step Wall: 63020.6, 0.00972218/step, 12.9683 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45198000 1911.6642 10452.1482 6894.1576 79.9256 -81578.1571 806.4303 0.0000 0.0000 24668.7669 -36765.0642 313.4939 -61433.8311 -36576.3961 310.0672 127.0022 145.5925 350183.3207 1.6652 1.4391 PRESSURE: 45198500 -327.874 -168.125 -108.188 -168.125 22.2231 180.282 -108.188 180.282 -464.836 GPRESSURE: 45198500 -304.974 -195.448 16.8657 -71.7599 79.3614 214.436 -153.201 179.156 -430.436 PRESSAVG: 45198500 -0.698902 49.2311 4.42351 49.2311 -40.3871 17.9731 4.42351 17.9731 -6.21411 GPRESSAVG: 45198500 -1.70578 49.2946 4.8187 49.6434 -39.1769 16.2455 3.52586 16.1721 -5.87587 TIMING: 45198500 CPU: 63025.4, 0.00965464/step Wall: 63025.4, 0.00965464/step, 12.8769 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45198500 1913.9194 10577.4409 6914.0817 95.4344 -81329.0849 590.5799 0.0000 0.0000 24449.0774 -36788.5512 310.7021 -61237.6285 -36616.5198 310.8433 -256.8289 -218.6830 350387.1816 -15.7667 -15.5862 PRESSURE: 45199000 -154.826 214.915 -69.138 214.915 -20.6149 350.37 -69.138 350.37 -575.285 GPRESSURE: 45199000 -138.756 380.14 7.84259 -81.2495 90.8594 430.323 38.3602 317.211 -608.111 PRESSAVG: 45199000 14.3983 38.5662 11.2891 38.5662 38.5802 40.9192 11.2891 40.9192 15.2607 GPRESSAVG: 45199000 14.3576 40.6579 10.7982 38.8256 37.6971 39.8161 12.6706 39.9979 14.9631 TIMING: 45199000 CPU: 63030.2, 0.00962769/step Wall: 63030.2, 0.00962769/step, 12.8396 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45199000 1921.0043 10457.6275 6879.5873 106.6075 -81515.0119 703.2769 0.0000 0.0000 24376.1895 -37070.7189 309.7758 -61446.9083 -36889.5601 310.5912 -250.2420 -218.6691 349542.0068 22.7464 22.3393 LDB: ============= START OF LOAD BALANCING ============== 63035.3 LDB: ============== END OF LOAD BALANCING =============== 63035.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63035.3 LDB: ============= START OF LOAD BALANCING ============== 63035.7 LDB: Largest compute 2822 load 0.041379 is 12.5% of average load 0.330414 LDB: Average compute 0.012485 is 3.8% of average load 0.330414 LDB: TIME 63035.7 LOAD: AVG 0.330414 MAX 0.354528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63035.7 LOAD: AVG 0.330414 MAX 0.354528 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63035.7 LOAD: AVG 0.330414 MAX 0.349451 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63035.7 LDB: =============== DONE WITH MIGRATION ================ 63035.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45199500 -810.347 32.1654 51.144 32.1654 -526.527 -1.19525 51.144 -1.19525 -705.054 GPRESSURE: 45199500 -712.108 95.7175 86.7708 115.351 -460.626 0.724938 3.60714 28.54 -789.728 PRESSAVG: 45199500 20.4083 11.5662 23.3708 11.5662 -52.8603 36.5324 23.3708 36.5324 7.61051 GPRESSAVG: 45199500 20.5964 11.6345 22.2767 11.8576 -51.1253 37.1553 22.9086 38.7868 8.75858 TIMING: 45199500 CPU: 63035.1, 0.00968153/step Wall: 63035.1, 0.00968153/step, 12.9101 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45199500 2002.9955 10520.2974 6904.7090 95.2703 -80982.1286 363.3640 0.0000 0.0000 24395.8948 -36699.5976 310.0262 -61095.4924 -36528.9149 311.4494 -680.6429 -654.1543 350990.3974 -8.2805 -7.2568 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 364.411 329.453 -72.9231 329.453 -55.9437 98.886 -72.9231 98.886 -97.5527 GPRESSURE: 45200000 257.998 179.526 -209.596 291.817 73.8918 -6.8557 117.327 132.226 -131.187 PRESSAVG: 45200000 1.70288 -3.76366 -25.6937 -3.76366 -6.97109 -34.9959 -25.6937 -34.9959 -5.87844 GPRESSAVG: 45200000 0.493303 -2.36403 -24.8544 -4.91916 -6.75006 -33.2014 -26.8623 -36.7258 -5.60564 TIMING: 45200000 CPU: 63039.9, 0.00970499/step Wall: 63039.9, 0.00970499/step, 12.94 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45200000 1874.6751 10403.5545 6887.3570 77.1886 -81462.1955 623.8566 0.0000 0.0000 24437.9890 -37157.5747 310.5611 -61595.5637 -36976.5192 310.4501 70.3049 66.9010 349691.9125 -3.7156 -3.9541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45200000 PRESSURE: 45200500 -116.154 161.835 213.008 161.835 -157.15 197.189 213.008 197.189 407.1 GPRESSURE: 45200500 44.9318 187.859 93.3451 -29.6826 -119.1 316.048 260.796 121.12 306.061 PRESSAVG: 45200500 10.0704 10.9674 6.80462 10.9674 -43.635 -22.2181 6.80462 -22.2181 24.4769 GPRESSAVG: 45200500 8.90045 11.4136 7.18049 10.0808 -41.6922 -23.5751 9.24921 -23.11 24.2579 TIMING: 45200500 CPU: 63044.7, 0.00964835/step Wall: 63044.7, 0.00964834/step, 12.8631 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45200500 1907.1790 10449.0764 6877.6396 86.0518 -81311.0187 638.2500 0.0000 0.0000 24263.6896 -37089.1322 308.3461 -61352.8218 -36915.3538 309.8797 44.5987 77.2975 350572.5212 -3.0292 -2.8446 LDB: ============= START OF LOAD BALANCING ============== 63050.8 LDB: ============== END OF LOAD BALANCING =============== 63050.8 LDB: =============== DONE WITH MIGRATION ================ 63050.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63051.2 LDB: Largest compute 2528 load 0.041319 is 12.5% of average load 0.329433 LDB: Average compute 0.012499 is 3.8% of average load 0.329433 LDB: TIME 63051.2 LOAD: AVG 0.329433 MAX 0.356873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63051.2 LOAD: AVG 0.329433 MAX 0.356873 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63051.2 LOAD: AVG 0.329433 MAX 0.348322 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63051.2 LDB: =============== DONE WITH MIGRATION ================ 63051.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45201000 -282.806 -85.5119 250.334 -85.5119 -379.281 -487.772 250.334 -487.772 -584.111 GPRESSURE: 45201000 -216.551 -78.1382 292.212 -246.025 -386.984 -370.569 223.825 -482.089 -515.389 PRESSAVG: 45201000 61.8239 20.5716 -23.0019 20.5716 -63.4217 -26.9197 -23.0019 -26.9197 -13.4263 GPRESSAVG: 45201000 61.3056 19.4275 -24.4011 23.0025 -64.8925 -26.5233 -24.3641 -25.277 -12.9891 TIMING: 45201000 CPU: 63049.6, 0.00970074/step Wall: 63049.6, 0.00970074/step, 12.9316 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45201000 1911.9326 10558.2064 6914.5865 84.6495 -81500.9864 478.7755 0.0000 0.0000 24311.4480 -37241.3880 308.9530 -61552.8360 -37067.3759 309.3327 -415.3996 -372.9748 350290.6482 -5.0080 -5.5253 PRESSURE: 45201500 26.5183 65.9634 289.207 65.9634 -750.273 58.0773 289.207 58.0773 242.972 GPRESSURE: 45201500 42.0729 103.065 235.769 -15.9186 -669.99 53.188 184.351 29.3464 163.767 PRESSAVG: 45201500 52.3182 37.5182 -48.9328 37.5182 5.63053 -57.4449 -48.9328 -57.4449 -2.0697 GPRESSAVG: 45201500 51.0791 37.8267 -48.23 37.2664 5.04941 -60.3941 -48.3168 -56.8258 -1.62124 TIMING: 45201500 CPU: 63054.4, 0.00965292/step Wall: 63054.4, 0.00965292/step, 12.8665 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45201500 1905.2056 10317.6312 6867.0673 85.9079 -81562.8127 772.0821 0.0000 0.0000 24308.9036 -37306.0150 308.9207 -61614.9186 -37122.0524 308.8150 -160.2607 -154.7165 352150.9799 18.6263 18.1691 PRESSURE: 45202000 -312.187 -36.9551 -72.9761 -36.9551 281.982 -229.736 -72.9761 -229.736 -204.399 GPRESSURE: 45202000 -313.132 -116.573 58.4416 35.7261 315.675 -30.646 -131.435 -170.515 -153.476 PRESSAVG: 45202000 44.5025 19.7193 4.34411 19.7193 -61.8507 -116.917 4.34411 -116.917 -8.77811 GPRESSAVG: 45202000 44.7156 19.3918 3.53462 22.3118 -60.4193 -116.438 2.57967 -118.21 -9.39459 TIMING: 45202000 CPU: 63059.2, 0.009658/step Wall: 63059.2, 0.00965801/step, 12.872 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45202000 1910.4804 10470.8330 6899.1824 83.6974 -81143.9599 479.9654 0.0000 0.0000 24484.8547 -36814.9466 311.1567 -61299.8013 -36637.0292 310.1297 -78.2012 -50.3109 351168.7718 -8.7088 -8.3661 PRESSURE: 45202500 -72.9693 -128.93 -94.9102 -128.93 -100.842 85.7015 -94.9102 85.7015 377.72 GPRESSURE: 45202500 -32.6122 -107.763 -266.406 -229.048 -127.361 -103.555 -174.769 -10.0532 423.379 PRESSAVG: 45202500 21.3396 1.22601 -27.2023 1.22601 -20.5207 -40.0042 -27.2023 -40.0042 23.2654 GPRESSAVG: 45202500 21.5921 -1.05487 -29.2401 -0.828849 -23.1441 -40.2777 -27.4361 -42.111 22.7283 TIMING: 45202500 CPU: 63064.1, 0.00968999/step Wall: 63064.1, 0.00968999/step, 12.9133 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45202500 1906.2024 10428.2532 6902.5461 89.3943 -81287.1521 708.8623 0.0000 0.0000 24294.8171 -36957.0767 308.7417 -61251.8938 -36779.4522 311.9569 67.9694 87.8020 350920.8000 8.0281 7.0587 LDB: ============= START OF LOAD BALANCING ============== 63066.3 LDB: ============== END OF LOAD BALANCING =============== 63066.3 LDB: =============== DONE WITH MIGRATION ================ 63066.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63066.7 LDB: Largest compute 2619 load 0.044371 is 13.4% of average load 0.331466 LDB: Average compute 0.012452 is 3.8% of average load 0.331466 LDB: TIME 63066.7 LOAD: AVG 0.331466 MAX 0.359043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63066.7 LOAD: AVG 0.331466 MAX 0.359043 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63066.7 LOAD: AVG 0.331466 MAX 0.351125 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63066.7 LDB: =============== DONE WITH MIGRATION ================ 63066.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45203000 -369.3 -190.733 138.43 -190.733 131.028 359.531 138.43 359.531 -21.8686 GPRESSURE: 45203000 -240.512 -218.813 104.993 -72.3159 10.0223 403.817 112.568 105.588 22.5961 PRESSAVG: 45203000 18.997 9.03495 -50.1089 9.03495 -7.30167 -11.9815 -50.1089 -11.9815 11.6608 GPRESSAVG: 45203000 20.2686 11.8933 -50.7199 9.93341 -9.63336 -13.526 -50.6945 -12.6968 10.9013 TIMING: 45203000 CPU: 63069, 0.00974162/step Wall: 63069, 0.00974163/step, 12.9807 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45203000 1873.9443 10427.6794 6872.4829 88.7715 -81357.1685 635.2488 0.0000 0.0000 24359.6946 -37099.3470 309.5662 -61459.0416 -36928.8521 310.6753 -86.7135 -69.2978 350691.1268 7.7854 7.1789 PRESSURE: 45203500 -530.042 24.0596 -12.4186 24.0596 -69.5822 257.006 -12.4186 257.006 -496.248 GPRESSURE: 45203500 -525.339 -77.0709 -86.4193 -34.3691 -2.4537 125.368 -98.068 219.004 -484.077 PRESSAVG: 45203500 1.19527 -14.0193 -51.5818 -14.0193 19.7996 20.6081 -51.5818 20.6081 -3.913 GPRESSAVG: 45203500 3.11572 -15.2847 -51.6294 -13.6349 18.3317 20.4636 -54.585 19.2784 -5.24162 TIMING: 45203500 CPU: 63073.8, 0.00972973/step Wall: 63073.8, 0.00972973/step, 12.9635 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45203500 1912.0295 10547.2533 6874.2566 76.8814 -81634.1984 556.4809 0.0000 0.0000 24443.0036 -37224.2932 310.6249 -61667.2968 -37041.5486 309.7628 -365.2906 -337.2899 350778.5531 5.6940 5.4019 PRESSURE: 45204000 135.977 102.517 74.499 102.517 -129.195 289.994 74.499 289.994 290.177 GPRESSURE: 45204000 69.6534 6.23355 133.676 192.871 -117.21 383.179 17.2445 285.312 360.434 PRESSAVG: 45204000 0.251627 5.2045 15.4627 5.2045 -14.7218 -31.7225 15.4627 -31.7225 -2.8093 GPRESSAVG: 45204000 1.13483 3.00592 12.7665 3.70863 -14.8864 -32.1036 15.9008 -31.4766 -2.51558 TIMING: 45204000 CPU: 63078.6, 0.0096608/step Wall: 63078.6, 0.0096608/step, 12.8703 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45204000 1908.9388 10326.6290 6922.5049 88.3101 -81565.0712 685.5275 0.0000 0.0000 24408.6802 -37224.4806 310.1887 -61633.1608 -37042.2075 309.6995 98.9864 104.2925 350739.1576 -5.7598 -5.4224 LDB: ============= START OF LOAD BALANCING ============== 63081.8 LDB: ============== END OF LOAD BALANCING =============== 63081.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63081.8 LDB: ============= START OF LOAD BALANCING ============== 63082.2 LDB: Largest compute 77 load 0.042800 is 13.0% of average load 0.329251 LDB: Average compute 0.012417 is 3.8% of average load 0.329251 LDB: TIME 63082.2 LOAD: AVG 0.329251 MAX 0.35981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63082.2 LOAD: AVG 0.329251 MAX 0.35981 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63082.2 LOAD: AVG 0.329251 MAX 0.348764 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63082.2 LDB: =============== DONE WITH MIGRATION ================ 63082.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45204500 -510.65 13.4619 270.506 13.4619 -298.109 -7.39586 270.506 -7.39586 -54.367 GPRESSURE: 45204500 -387.429 70.2528 238.891 111.553 -304.154 105.36 294.821 -9.33114 -123.877 PRESSAVG: 45204500 29.4237 -39.605 51.9128 -39.605 -24.9937 39.1698 51.9128 39.1698 8.25663 GPRESSAVG: 45204500 28.3389 -38.6516 53.3574 -38.1677 -23.785 38.5677 53.3695 40.1596 9.1753 TIMING: 45204500 CPU: 63083.5, 0.0096468/step Wall: 63083.5, 0.0096468/step, 12.8503 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45204500 1870.3730 10471.8043 6882.5870 98.8815 -81216.2950 409.8428 0.0000 0.0000 24430.2207 -37052.5857 310.4624 -61482.8065 -36870.3163 310.0601 -287.7084 -271.8199 350141.0279 4.2289 4.5764 WRITING COORDINATES TO DCD FILE AT STEP 45205000 WRITING COORDINATES TO RESTART FILE AT STEP 45205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45205000 -424.285 62.1189 175.54 62.1189 280.613 147.283 175.54 147.283 131.684 GPRESSURE: 45205000 -321.301 117.981 332.613 -88.3253 350.409 82.2387 19.2238 265.9 64.8866 PRESSAVG: 45205000 76.9793 -29.4343 -10.8943 -29.4343 -42.2417 4.36775 -10.8943 4.36775 14.7163 GPRESSAVG: 45205000 77.0692 -28.124 -10.9136 -29.5394 -42.2217 5.71089 -12.1028 3.98897 14.5462 TIMING: 45205000 CPU: 63088.3, 0.00965599/step Wall: 63088.3, 0.00965599/step, 12.8612 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45205000 1978.9213 10324.8446 6857.8581 90.6660 -81362.4799 548.5927 0.0000 0.0000 24366.9194 -37194.6779 309.6580 -61561.5973 -37020.6013 310.1166 -3.9960 31.3314 350428.8181 16.4846 16.4646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45205000 WRITING VELOCITIES TO RESTART FILE AT STEP 45205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45205500 -586.936 282.738 165.024 282.738 76.3626 210.117 165.024 210.117 -8.55095 GPRESSURE: 45205500 -506.328 234.669 292.226 269.391 10.9642 177.528 67.6459 167.826 30.1927 PRESSAVG: 45205500 14.3843 18.0326 77.494 18.0326 13.0155 21.255 77.494 21.255 11.6157 GPRESSAVG: 45205500 13.75 16.3227 78.1572 17.5233 14.216 20.6065 76.7037 21.6564 11.6546 TIMING: 45205500 CPU: 63093.1, 0.00961693/step Wall: 63093.1, 0.00961693/step, 12.8079 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45205500 1933.6280 10557.5030 6914.8523 86.7790 -81271.2989 616.7743 0.0000 0.0000 24589.1143 -36572.6480 312.4817 -61161.7623 -36412.7483 311.5715 -173.0414 -155.0569 350371.3165 13.0052 13.2069 LDB: ============= START OF LOAD BALANCING ============== 63097.2 LDB: ============== END OF LOAD BALANCING =============== 63097.2 LDB: =============== DONE WITH MIGRATION ================ 63097.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63097.6 LDB: Largest compute 132 load 0.042552 is 12.9% of average load 0.330641 LDB: Average compute 0.012473 is 3.8% of average load 0.330641 LDB: TIME 63097.6 LOAD: AVG 0.330641 MAX 0.35942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63097.6 LOAD: AVG 0.330641 MAX 0.35942 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63097.6 LOAD: AVG 0.330641 MAX 0.349879 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63097.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63097.6 PRESSURE: 45206000 58.0684 -198.742 285.759 -198.742 400.92 240.191 285.759 240.191 264.669 GPRESSURE: 45206000 136.704 -42.3315 249.133 -385.294 475.714 293.627 344.399 92.0599 242.777 PRESSAVG: 45206000 -48.6215 11.8649 32.5012 11.8649 -10.2581 38.8205 32.5012 38.8205 6.88898 GPRESSAVG: 45206000 -47.9791 11.6354 30.7729 13.5656 -10.3824 39.8339 34.263 38.6046 8.18351 TIMING: 45206000 CPU: 63098, 0.00969835/step Wall: 63098, 0.00969835/step, 12.915 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45206000 1889.4437 10437.6079 6892.9043 90.3749 -81466.9553 620.0117 0.0000 0.0000 24698.6373 -36837.9755 313.8735 -61536.6128 -36656.8992 311.6823 241.2191 285.0650 349849.7922 -17.3302 -16.7260 PRESSURE: 45206500 -113.268 -203.019 310.421 -203.019 95.7983 455.083 310.421 455.083 -10.1149 GPRESSURE: 45206500 46.0353 -153.353 333.932 -154.799 27.3159 409.086 208.227 410.624 -78.7946 PRESSAVG: 45206500 -47.8048 -7.31048 -17.192 -7.31048 17.3339 38.101 -17.192 38.101 12.1959 GPRESSAVG: 45206500 -47.0468 -7.46231 -17.4749 -6.14384 18.4825 39.0264 -17.6111 38.8937 12.0711 TIMING: 45206500 CPU: 63102.8, 0.00962437/step Wall: 63102.8, 0.00962437/step, 12.8151 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45206500 1841.2154 10389.2259 6854.8079 96.1737 -81306.9495 445.8980 0.0000 0.0000 24512.6535 -37166.9750 311.5100 -61679.6285 -36980.3940 310.6319 -9.1949 -1.8144 350586.3138 -6.0917 -5.4978 PRESSURE: 45207000 -393.519 188.946 170.321 188.946 224.943 228.657 170.321 228.657 284.92 GPRESSURE: 45207000 -378.887 140.647 274.944 240.049 266.198 267.547 106.11 282.355 294.531 PRESSAVG: 45207000 -21.1373 101.869 -7.81093 101.869 50.426 -20.9668 -7.81093 -20.9668 25.7154 GPRESSAVG: 45207000 -20.2499 103.014 -6.43007 103.286 49.4936 -20.1009 -7.41681 -21.7341 24.8459 TIMING: 45207000 CPU: 63107.6, 0.00969224/step Wall: 63107.6, 0.00969224/step, 12.9041 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45207000 1864.5191 10482.4221 6864.6595 85.8577 -81408.4642 590.0231 0.0000 0.0000 24232.9744 -37288.0083 307.9558 -61520.9826 -37115.8236 309.2077 38.7815 60.6137 349466.8886 18.3347 18.0299 LDB: ============= START OF LOAD BALANCING ============== 63112.8 LDB: ============== END OF LOAD BALANCING =============== 63112.8 LDB: =============== DONE WITH MIGRATION ================ 63112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63113.1 LDB: Largest compute 2528 load 0.042810 is 13.0% of average load 0.330217 LDB: Average compute 0.012453 is 3.8% of average load 0.330217 LDB: TIME 63113.1 LOAD: AVG 0.330217 MAX 0.357415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63113.1 LOAD: AVG 0.330217 MAX 0.357415 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63113.1 LOAD: AVG 0.330217 MAX 0.349412 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63113.2 LDB: =============== DONE WITH MIGRATION ================ 63113.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45207500 222.604 79.1575 244.364 79.1575 367.787 -395.626 244.364 -395.626 46.0657 GPRESSURE: 45207500 185.496 238.158 229.561 86.0174 271.505 -471.226 180.642 -295.804 197.181 PRESSAVG: 45207500 -30.9355 73.2173 -17.6607 73.2173 -20.0251 -32.8251 -17.6607 -32.8251 4.59341 GPRESSAVG: 45207500 -31.5395 75.1035 -20.2545 73.0405 -21.3498 -32.2358 -15.792 -30.1052 6.45304 TIMING: 45207500 CPU: 63112.5, 0.00981844/step Wall: 63112.5, 0.00981844/step, 13.0708 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45207500 1873.9008 10433.7507 6845.0151 92.9302 -81601.8415 751.0720 0.0000 0.0000 24395.2591 -37209.9135 310.0181 -61605.1726 -37030.2741 308.1828 212.1523 218.0606 350265.5278 -15.4557 -15.4788 PRESSURE: 45208000 -407.639 242.88 -73.7244 242.88 136.263 135.121 -73.7244 135.121 197.868 GPRESSURE: 45208000 -218.25 290.783 -61.219 8.10444 33.6363 87.0655 -172.188 18.8243 81.6098 PRESSAVG: 45208000 -26.9522 65.2582 18.7503 65.2582 -18.68 -27.8501 18.7503 -27.8501 -22.2187 GPRESSAVG: 45208000 -25.8045 65.8711 20.6963 63.9719 -20.5387 -27.9663 18.9576 -27.8173 -21.3573 TIMING: 45208000 CPU: 63117.4, 0.00973401/step Wall: 63117.4, 0.00973401/step, 12.957 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45208000 1938.8000 10550.6905 6912.0473 84.1173 -81257.9376 572.5179 0.0000 0.0000 24625.3306 -36574.4339 312.9419 -61199.7645 -36396.0131 310.5170 -24.5029 -34.3346 351855.8018 -22.6170 -22.5668 PRESSURE: 45208500 55.5173 121.238 -56.8645 121.238 -220.667 -237.875 -56.8645 -237.875 31.9093 GPRESSURE: 45208500 -22.5507 97.2514 -72.9368 -26.624 -105.696 -161.579 99.3046 -382.869 23.938 PRESSAVG: 45208500 41.6601 56.468 45.6309 56.468 -28.9817 -12.4007 45.6309 -12.4007 -9.51182 GPRESSAVG: 45208500 40.8402 57.0513 44.4204 55.0684 -28.5295 -13.0463 44.7804 -11.9963 -10.2565 TIMING: 45208500 CPU: 63122.3, 0.00972325/step Wall: 63122.3, 0.00972325/step, 12.9414 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45208500 1901.7225 10503.4841 6893.2729 81.4824 -81563.2797 682.4133 0.0000 0.0000 24513.0050 -36987.8996 311.5145 -61500.9046 -36795.1407 312.0314 -44.4134 -34.7695 350605.1466 1.0555 0.6848 LDB: ============= START OF LOAD BALANCING ============== 63128.3 LDB: ============== END OF LOAD BALANCING =============== 63128.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63128.3 LDB: ============= START OF LOAD BALANCING ============== 63128.7 LDB: Largest compute 132 load 0.043096 is 13.1% of average load 0.330167 LDB: Average compute 0.012484 is 3.8% of average load 0.330167 LDB: TIME 63128.7 LOAD: AVG 0.330167 MAX 0.358639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63128.7 LOAD: AVG 0.330167 MAX 0.358639 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63128.7 LOAD: AVG 0.330167 MAX 0.349571 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63128.7 LDB: =============== DONE WITH MIGRATION ================ 63128.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45209000 175.605 -111.005 -19.4558 -111.005 -472.393 170.702 -19.4558 170.702 -539.118 GPRESSURE: 45209000 90.3904 -226.749 64.7936 56.9985 -344.055 90.2022 -113.978 228.532 -595.445 PRESSAVG: 45209000 -8.64368 -5.29319 24.9574 -5.29319 10.2106 -23.1585 24.9574 -23.1585 -11.7369 GPRESSAVG: 45209000 -7.29113 -3.73461 28.3653 -5.95029 10.1804 -22.6645 23.3514 -23.2002 -12.6704 TIMING: 45209000 CPU: 63127.1, 0.00971571/step Wall: 63127.1, 0.00971571/step, 12.93 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45209000 1956.4883 10508.6183 6894.5090 75.0489 -81197.1885 514.4651 0.0000 0.0000 24365.6955 -36882.3634 309.6424 -61248.0589 -36712.0685 310.6203 -278.6355 -283.0367 349582.1039 -3.3900 -3.2604 PRESSURE: 45209500 -685.283 237.482 70.5744 237.482 -412.872 -478.335 70.5744 -478.335 -327.824 GPRESSURE: 45209500 -721.2 163.428 54.2993 79.3653 -317.713 -459.011 77.2656 -477.971 -346.622 PRESSAVG: 45209500 21.5717 40.7943 -1.82979 40.7943 -60.6538 32.8123 -1.82979 32.8123 -19.0025 GPRESSAVG: 45209500 23.8251 40.7307 -2.66771 40.1083 -60.255 32.9016 -1.12754 33.5517 -17.9925 TIMING: 45209500 CPU: 63132, 0.00976781/step Wall: 63132, 0.00976781/step, 12.998 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45209500 1911.2907 10381.9120 6892.9976 114.7489 -81104.5027 516.9924 0.0000 0.0000 24660.1710 -36626.3902 313.3847 -61286.5612 -36453.6508 311.5162 -475.3265 -461.8451 351758.0138 -19.3616 -18.1408 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 -265.334 144.863 453.296 144.863 575.344 137.528 453.296 137.528 -442.751 GPRESSURE: 45210000 -228.179 54.2938 319.317 32.4493 490.112 154.66 509.492 123.353 -309.525 PRESSAVG: 45210000 62.9782 70.5865 89.0164 70.5865 -36.6755 -14.3801 89.0164 -14.3801 6.01767 GPRESSAVG: 45210000 62.5158 70.4063 88.3193 69.0213 -34.5405 -13.9444 87.9711 -13.04 5.59253 TIMING: 45210000 CPU: 63136.8, 0.00969931/step Wall: 63136.8, 0.00969931/step, 12.9055 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45210000 1915.8975 10649.4862 6851.0079 92.6253 -80932.5602 324.5545 0.0000 0.0000 24320.4988 -36778.4900 309.0681 -61098.9888 -36606.0871 311.2487 -44.2468 -15.8639 350882.3356 10.7735 11.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45210000 PRESSURE: 45210500 -88.9406 3.76265 -96.1927 3.76265 -111.387 -13.7044 -96.1927 -13.7044 -362.287 GPRESSURE: 45210500 -38.4105 -188.318 -135.55 123.034 -155.084 -18.3815 -114.09 1.87491 -319.041 PRESSAVG: 45210500 7.57617 41.1388 41.6842 41.1388 20.8646 35.865 41.6842 35.865 14.0213 GPRESSAVG: 45210500 6.29687 40.8062 40.3536 40.7732 19.811 36.3517 43.1152 37.0555 15.4056 TIMING: 45210500 CPU: 63141.7, 0.00972492/step Wall: 63141.7, 0.00972492/step, 12.9382 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45210500 1956.9341 10355.8564 6866.8731 84.9351 -80979.4957 512.0448 0.0000 0.0000 24417.9545 -36784.8978 310.3065 -61202.8523 -36612.5755 310.4800 -187.5385 -170.8449 351642.0088 14.1540 13.8378 LDB: ============= START OF LOAD BALANCING ============== 63143.9 LDB: ============== END OF LOAD BALANCING =============== 63143.9 LDB: =============== DONE WITH MIGRATION ================ 63143.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63144.3 LDB: Largest compute 2528 load 0.043472 is 13.2% of average load 0.330371 LDB: Average compute 0.012443 is 3.8% of average load 0.330371 LDB: TIME 63144.3 LOAD: AVG 0.330371 MAX 0.362771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63144.3 LOAD: AVG 0.330371 MAX 0.362771 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63144.3 LOAD: AVG 0.330371 MAX 0.348373 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63144.3 LDB: =============== DONE WITH MIGRATION ================ 63144.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45211000 -441.395 54.5584 -138.484 54.5584 -206.775 132.576 -138.484 132.576 33.048 GPRESSURE: 45211000 -481.752 46.2913 -2.56371 -43.836 -140.892 174.345 -283.599 255.376 48.6973 PRESSAVG: 45211000 35.0262 15.4864 -23.4648 15.4864 -22.9176 54.0013 -23.4648 54.0013 0.0162471 GPRESSAVG: 45211000 36.4193 17.0429 -22.1049 16.9079 -23.0928 54.2356 -24.3207 53.0004 -1.82159 TIMING: 45211000 CPU: 63146.6, 0.00973297/step Wall: 63146.6, 0.00973297/step, 12.9476 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45211000 1902.7754 10457.6892 6802.3094 95.5292 -81217.6171 608.3372 0.0000 0.0000 24353.3397 -36997.6369 309.4854 -61350.9767 -36827.1146 310.7975 -205.0409 -191.3155 352754.6271 4.0416 3.8350 PRESSURE: 45211500 -309.755 -46.7608 -30.983 -46.7608 214.165 9.16996 -30.983 9.16996 79.8366 GPRESSURE: 45211500 -156.511 -88.3612 41.9888 114.488 221.928 94.1827 -113.381 61.5068 39.3423 PRESSAVG: 45211500 22.7179 47.9013 8.15755 47.9013 -75.5682 37.3923 8.15755 37.3923 5.56914 GPRESSAVG: 45211500 21.2408 46.4755 8.27297 51.8767 -75.0322 37.0175 6.97654 37.0574 6.68001 TIMING: 45211500 CPU: 63151.4, 0.00973854/step Wall: 63151.4, 0.00973854/step, 12.9536 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45211500 1885.1271 10344.0698 6886.2174 86.1163 -81547.2117 605.7169 0.0000 0.0000 24388.5829 -37351.3811 309.9333 -61739.9641 -37176.4719 309.6158 -5.2514 34.9195 350163.1256 -15.7604 -15.7038 PRESSURE: 45212000 192.139 276.768 245.938 276.768 -122.199 215.345 245.938 215.345 -129.496 GPRESSURE: 45212000 202.258 431.274 280.131 99.0993 -63.9951 102.866 157.799 255.709 -85.5662 PRESSAVG: 45212000 -25.0849 38.6006 -6.0246 38.6006 7.37917 24.3328 -6.0246 24.3328 -20.9333 GPRESSAVG: 45212000 -26.1722 41.2087 -6.09146 34.2816 8.45089 23.3906 -3.00012 26.3363 -23.2308 TIMING: 45212000 CPU: 63156.3, 0.00971558/step Wall: 63156.3, 0.00971558/step, 12.9217 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45212000 1933.3466 10517.5525 6873.6587 100.5546 -81602.4677 754.0368 0.0000 0.0000 24322.4292 -37100.8893 309.0926 -61423.3185 -36930.0746 309.6151 -19.8521 17.5655 350097.1860 -12.8797 -13.6507 LDB: ============= START OF LOAD BALANCING ============== 63159.5 LDB: ============== END OF LOAD BALANCING =============== 63159.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63159.5 LDB: ============= START OF LOAD BALANCING ============== 63159.9 LDB: Largest compute 139 load 0.042303 is 12.8% of average load 0.329470 LDB: Average compute 0.012454 is 3.8% of average load 0.329470 LDB: TIME 63159.9 LOAD: AVG 0.32947 MAX 0.36026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63159.9 LOAD: AVG 0.32947 MAX 0.36026 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63159.9 LOAD: AVG 0.32947 MAX 0.348887 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63159.9 LDB: =============== DONE WITH MIGRATION ================ 63159.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45212500 -333.887 344.304 84.7714 344.304 18.9025 132.587 84.7714 132.587 216.791 GPRESSURE: 45212500 -259.121 416.637 -195.047 329.539 0.701194 84.7694 44.9257 -51.8515 179.28 PRESSAVG: 45212500 5.41007 32.8941 -34.6973 32.8941 16.944 -5.35478 -34.6973 -5.35478 2.84827 GPRESSAVG: 45212500 5.62352 32.4212 -34.6869 33.7492 16.6863 -4.71361 -37.3228 -7.17376 1.94179 TIMING: 45212500 CPU: 63161.2, 0.00976331/step Wall: 63161.2, 0.00976331/step, 12.9838 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45212500 1873.1398 10235.7682 6902.2115 82.2618 -81516.1987 768.6804 0.0000 0.0000 24279.2673 -37374.8697 308.5441 -61654.1371 -37191.2824 309.3419 -32.7314 -26.3798 350148.2080 8.4008 8.0839 PRESSURE: 45213000 -230.031 394.329 58.531 394.329 645.296 -388.319 58.531 -388.319 23.4201 GPRESSURE: 45213000 -96.046 263.481 -47.5174 358.51 615.838 -422.083 187.197 -239.708 -13.214 PRESSAVG: 45213000 -35.1559 54.8789 7.11395 54.8789 9.58088 -11.2145 7.11395 -11.2145 17.6042 GPRESSAVG: 45213000 -36.1488 54.1102 5.81543 55.8442 8.48761 -9.94849 8.22051 -10.447 18.1721 TIMING: 45213000 CPU: 63166, 0.00969875/step Wall: 63166, 0.00969875/step, 12.8966 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45213000 1883.8529 10372.7038 6875.8802 102.3212 -81321.0011 584.3743 0.0000 0.0000 24198.7941 -37303.0747 307.5214 -61501.8688 -37126.9171 308.7695 146.2286 168.8593 350644.7376 -2.6570 -3.1630 PRESSURE: 45213500 160.144 -3.34921 -43.7719 -3.34921 282.301 62.2861 -43.7719 62.2861 10.7237 GPRESSURE: 45213500 144.476 -56.2558 -86.7358 84.6162 347.318 -12.6478 110.671 17.1475 -34.4123 PRESSAVG: 45213500 -130.505 28.8957 32.1897 28.8957 79.9134 11.4972 32.1897 11.4972 -5.53429 GPRESSAVG: 45213500 -129.645 29.7001 32.0483 29.093 77.7521 12.6681 31.3027 11.5852 -6.35023 TIMING: 45213500 CPU: 63170.9, 0.00975315/step Wall: 63170.9, 0.00975315/step, 12.9676 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45213500 1849.4946 10410.4415 6820.6086 89.3962 -81428.7374 655.0134 0.0000 0.0000 24528.4026 -37075.3806 311.7101 -61603.7833 -36887.1654 309.6442 151.0561 152.4604 351030.1435 -18.7085 -19.4144 LDB: ============= START OF LOAD BALANCING ============== 63175 LDB: ============== END OF LOAD BALANCING =============== 63175 LDB: =============== DONE WITH MIGRATION ================ 63175.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63175.4 LDB: Largest compute 132 load 0.044148 is 13.4% of average load 0.330005 LDB: Average compute 0.012460 is 3.8% of average load 0.330005 LDB: TIME 63175.4 LOAD: AVG 0.330005 MAX 0.358013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63175.4 LOAD: AVG 0.330005 MAX 0.358013 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63175.4 LOAD: AVG 0.330005 MAX 0.349043 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63175.4 LDB: =============== DONE WITH MIGRATION ================ 63175.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45214000 -231.79 208.511 -98.6957 208.511 -254.339 -253.647 -98.6957 -253.647 -30.9597 GPRESSURE: 45214000 -155.283 169.907 28.0741 255.208 -184.583 -128.257 -98.7755 -253.039 -147.816 PRESSAVG: 45214000 -68.1116 22.3794 24.0931 22.3794 80.9252 -39.1128 24.0931 -39.1128 27.7034 GPRESSAVG: 45214000 -66.8781 20.7799 24.3833 22.2643 80.5398 -40.3486 23.0134 -39.7694 29.2156 TIMING: 45214000 CPU: 63175.8, 0.0098/step Wall: 63175.8, 0.0098/step, 13.0286 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45214000 1846.5493 10376.9765 6773.0554 101.0194 -81293.0747 521.9777 0.0000 0.0000 24528.3790 -37145.1174 311.7098 -61673.4965 -36958.7572 310.0849 -172.3630 -162.5604 349735.2137 13.5057 14.2924 PRESSURE: 45214500 59.8279 212.003 -154.618 212.003 -227.231 86.8756 -154.618 86.8756 -608.959 GPRESSURE: 45214500 6.94026 78.6016 -245.824 2.45486 -283.668 154.51 -150.417 150.621 -454.203 PRESSAVG: 45214500 -38.116 32.8894 -28.9278 32.8894 39.1251 44.1017 -28.9278 44.1017 -1.45666 GPRESSAVG: 45214500 -38.1395 32.7473 -29.2089 32.9808 38.8561 44.367 -28.5911 43.8207 0.124328 TIMING: 45214500 CPU: 63180.7, 0.00973068/step Wall: 63180.7, 0.00973068/step, 12.935 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45214500 1906.2232 10438.2460 6842.3505 82.0224 -81521.7393 524.6948 0.0000 0.0000 24604.3867 -37123.8157 312.6757 -61728.2024 -36932.3896 311.3900 -258.7872 -243.6439 350782.3132 -0.1492 0.2803 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 -301.905 92.501 -368.703 92.501 -308.36 23.4535 -368.703 23.4535 259.057 GPRESSURE: 45215000 -413.164 18.9622 -386.065 216.237 -73.9343 -24.8683 -231.388 39.7727 215.688 PRESSAVG: 45215000 24.6967 28.4265 55.7648 28.4265 -9.51608 28.3397 55.7648 28.3397 -15.3809 GPRESSAVG: 45215000 23.4167 28.0576 54.6484 26.909 -10.2263 29.1382 57.3359 27.6369 -15.3425 TIMING: 45215000 CPU: 63185.6, 0.00979661/step Wall: 63185.6, 0.00979661/step, 13.0213 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45215000 1894.7029 10400.4422 6862.1835 95.9488 -81609.6828 666.2564 0.0000 0.0000 24497.7377 -37192.4111 311.3204 -61690.1488 -37003.5429 309.9738 -117.0691 -90.4700 349495.5614 -0.0667 -0.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45215000 LDB: ============= START OF LOAD BALANCING ============== 63190.7 LDB: ============== END OF LOAD BALANCING =============== 63190.7 LDB: =============== DONE WITH MIGRATION ================ 63190.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63191.1 LDB: Largest compute 2465 load 0.045129 is 13.6% of average load 0.331580 LDB: Average compute 0.012515 is 3.8% of average load 0.331580 LDB: TIME 63191.1 LOAD: AVG 0.33158 MAX 0.357007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63191.1 LOAD: AVG 0.33158 MAX 0.357007 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63191.1 LOAD: AVG 0.33158 MAX 0.351172 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63191.1 LDB: =============== DONE WITH MIGRATION ================ 63191.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45215500 148.52 87.3956 172.748 87.3956 -534.159 -15.1916 172.748 -15.1916 -166.373 GPRESSURE: 45215500 106.233 4.36698 81.837 209.437 -452.956 -58.4147 266.4 23.0467 -158.33 PRESSAVG: 45215500 -21.1658 -14.6567 -9.66068 -14.6567 8.26251 7.52768 -9.66068 7.52768 5.56742 GPRESSAVG: 45215500 -20.9507 -14.5325 -7.55865 -14.494 7.26654 8.29332 -11.9845 6.595 6.32924 TIMING: 45215500 CPU: 63190.5, 0.00982185/step Wall: 63190.5, 0.00982185/step, 13.0535 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45215500 1936.6805 10434.9202 6876.9569 93.9167 -81432.6134 553.6319 0.0000 0.0000 24554.3866 -36982.1207 312.0403 -61536.5073 -36800.5202 310.5811 -184.0040 -168.3509 350989.4810 -2.4453 -2.4516 PRESSURE: 45216000 -327.297 5.00179 -48.9568 5.00179 -277.331 41.9135 -48.9568 41.9135 -669.171 GPRESSURE: 45216000 -432.268 96.9713 -112.049 -246.931 -146.635 95.2164 -117.852 -74.7033 -568.963 PRESSAVG: 45216000 -39.104 15.7764 -13.9421 15.7764 19.2342 32.1343 -13.9421 32.1343 -18.2497 GPRESSAVG: 45216000 -39.1554 14.2674 -14.4047 14.3581 20.3421 31.0572 -13.3302 33.9894 -17.1484 TIMING: 45216000 CPU: 63195.3, 0.00970961/step Wall: 63195.3, 0.00970961/step, 12.903 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45216000 1967.8036 10425.0018 6869.1906 95.1679 -81455.0522 562.1495 0.0000 0.0000 24338.0412 -37197.6974 309.2910 -61535.7387 -37024.2618 310.4883 -424.5996 -382.6224 350623.8729 -12.7065 -11.9872 PRESSURE: 45216500 -134.915 594.608 -216.828 594.608 385.169 -79.0816 -216.828 -79.0816 -214.834 GPRESSURE: 45216500 -64.9994 423.403 -194.307 538.045 269.325 -209.278 -247.416 56.396 -199.415 PRESSAVG: 45216500 -61.086 26.8939 -17.6827 26.8939 44.9885 30.0796 -17.6827 30.0796 -11.2334 GPRESSAVG: 45216500 -59.9561 26.3545 -17.9567 27.035 46.3618 30.1373 -19.5423 27.699 -12.227 TIMING: 45216500 CPU: 63200.3, 0.00984785/step Wall: 63200.3, 0.00984785/step, 13.0853 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45216500 1903.7611 10467.0748 6915.3672 96.7524 -81191.6795 421.7013 0.0000 0.0000 24509.3145 -36877.7082 311.4676 -61387.0226 -36695.0719 310.4729 11.8068 1.6370 350354.9571 -9.1103 -8.6071 LDB: ============= START OF LOAD BALANCING ============== 63206.3 LDB: ============== END OF LOAD BALANCING =============== 63206.3 LDB: =============== DONE WITH MIGRATION ================ 63206.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63206.7 LDB: Largest compute 132 load 0.047324 is 14.3% of average load 0.329799 LDB: Average compute 0.012451 is 3.8% of average load 0.329799 LDB: TIME 63206.7 LOAD: AVG 0.329799 MAX 0.354106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63206.7 LOAD: AVG 0.329799 MAX 0.354106 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63206.7 LOAD: AVG 0.329799 MAX 0.348858 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63206.7 LDB: =============== DONE WITH MIGRATION ================ 63206.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45217000 -351.476 -183.664 -165.667 -183.664 -9.76643 -22.1636 -165.667 -22.1636 86.4553 GPRESSURE: 45217000 -352.012 -411.797 -225.144 -253.274 -31.617 -119.821 -44.6762 64.634 172.175 PRESSAVG: 45217000 -39.4309 12.9901 6.44544 12.9901 67.4403 -2.25871 6.44544 -2.25871 -13.426 GPRESSAVG: 45217000 -37.6782 14.1853 6.28318 11.1192 66.2365 -2.80264 4.96742 -0.616355 -12.9163 TIMING: 45217000 CPU: 63205.1, 0.00975983/step Wall: 63205.1, 0.00975983/step, 12.967 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45217000 1861.0742 10500.2535 6903.2559 83.9062 -81206.1230 585.1655 0.0000 0.0000 24337.1107 -36935.3570 309.2792 -61272.4677 -36768.2366 310.5488 -91.5956 -70.4846 350447.6169 4.8611 5.2140 PRESSURE: 45217500 4.26029 -39.9365 -104.741 -39.9365 -329.442 89.7484 -104.741 89.7484 7.95749 GPRESSURE: 45217500 -112.217 0.0464563 -136.384 -98.4061 -323.809 74.9593 -10.7923 -61.0087 109.616 PRESSAVG: 45217500 -29.5299 41.9406 45.3724 41.9406 15.2477 -7.32262 45.3724 -7.32262 -22.2701 GPRESSAVG: 45217500 -30.5664 42.1687 44.3615 42.9727 13.9446 -7.36849 45.6051 -7.52085 -22.154 TIMING: 45217500 CPU: 63210, 0.00963783/step Wall: 63210, 0.00963783/step, 12.8036 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45217500 1882.7071 10626.9179 6942.2195 85.3646 -81326.2515 451.0226 0.0000 0.0000 24558.7963 -36779.2235 312.0964 -61338.0198 -36587.1817 310.6406 -105.7414 -108.8033 350636.3175 -12.1841 -12.9253 PRESSURE: 45218000 97.591 180.674 -56.7381 180.674 82.0663 -35.7751 -56.7381 -35.7751 -452.033 GPRESSURE: 45218000 182.916 72.528 102.638 263.822 38.5012 59.7349 49.643 112.454 -335.262 PRESSAVG: 45218000 -40.6991 52.9261 40.3338 52.9261 -9.18314 -22.1984 40.3338 -22.1984 59.4794 GPRESSAVG: 45218000 -39.4093 53.8349 40.8075 53.5686 -9.46031 -21.337 40.3387 -21.5855 60.1554 TIMING: 45218000 CPU: 63214.8, 0.0096276/step Wall: 63214.8, 0.0096276/step, 12.7887 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45218000 1962.1649 10460.7387 6853.2339 80.6247 -81371.5131 558.5368 0.0000 0.0000 24574.0549 -36882.1593 312.2903 -61456.2142 -36708.2167 311.8357 -90.7920 -37.9482 351065.4916 3.1990 3.7619 PRESSURE: 45218500 -417.359 46.7928 131.964 46.7928 -181.579 17.7524 131.964 17.7524 -774.209 GPRESSURE: 45218500 -421.805 -26.434 -9.0064 -53.4726 -235.174 -71.8283 -14.8249 24.3121 -659.575 PRESSAVG: 45218500 -0.0596831 -11.3815 45.1048 -11.3815 -41.1197 12.5713 45.1048 12.5713 26.8306 GPRESSAVG: 45218500 0.549229 -10.9178 45.2544 -11.0088 -39.6812 11.8776 43.1772 11.7956 24.9845 TIMING: 45218500 CPU: 63219.6, 0.00968463/step Wall: 63219.6, 0.00968463/step, 12.8631 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45218500 1886.4989 10450.3396 6864.3273 96.0585 -81446.8808 693.1494 0.0000 0.0000 24510.0118 -36946.4955 311.4764 -61456.5073 -36759.1551 310.4601 -457.7156 -438.8515 351978.7183 -4.7829 -4.7158 LDB: ============= START OF LOAD BALANCING ============== 63221.8 LDB: ============== END OF LOAD BALANCING =============== 63221.8 LDB: =============== DONE WITH MIGRATION ================ 63221.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63222.2 LDB: Largest compute 132 load 0.044638 is 13.6% of average load 0.328733 LDB: Average compute 0.012375 is 3.8% of average load 0.328733 LDB: TIME 63222.2 LOAD: AVG 0.328733 MAX 0.361375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63222.2 LOAD: AVG 0.328733 MAX 0.361375 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63222.2 LOAD: AVG 0.328733 MAX 0.347754 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63222.2 LDB: =============== DONE WITH MIGRATION ================ 63222.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45219000 265.939 52.3656 96.9839 52.3656 -296.55 245.512 96.9839 245.512 634.098 GPRESSURE: 45219000 274.697 166.501 142.807 31.4603 -75.0125 150.917 377.665 421.454 433.616 PRESSAVG: 45219000 20.1048 26.9281 -40.8049 26.9281 -28.3664 11.3532 -40.8049 11.3532 14.7767 GPRESSAVG: 45219000 20.8029 27.859 -41.6332 26.1223 -29.2877 13.1061 -41.6494 14.0139 14.1538 TIMING: 45219000 CPU: 63224.5, 0.00968383/step Wall: 63224.5, 0.00968383/step, 12.8607 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45219000 1975.1744 10478.2851 6937.1766 84.1917 -81598.5668 859.5477 0.0000 0.0000 24283.0350 -36981.1564 308.5920 -61264.1914 -36801.7841 310.4250 201.1624 211.1004 351094.3520 2.1717 1.8896 PRESSURE: 45219500 240.759 49.293 238.636 49.293 88.0064 -553.765 238.636 -553.765 379.097 GPRESSURE: 45219500 168.63 28.0694 135.491 -12.1362 134.109 -496.535 277.473 -157.572 532.423 PRESSAVG: 45219500 6.22389 -68.4209 -27.7841 -68.4209 42.8735 -50.5667 -27.7841 -50.5667 20.9549 GPRESSAVG: 45219500 4.84948 -67.8683 -29.373 -68.8106 43.5749 -51.0201 -29.4602 -50.0901 21.4785 TIMING: 45219500 CPU: 63229.3, 0.00970861/step Wall: 63229.3, 0.00970861/step, 12.8922 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45219500 1897.3452 10472.3534 6936.9938 89.5474 -81271.1420 494.1776 0.0000 0.0000 24378.1130 -37002.6116 309.8002 -61380.7245 -36823.8376 309.5710 235.9539 278.3875 350015.7592 23.3508 23.3010 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 -73.4803 317.748 142.363 317.748 159.854 323.984 142.363 323.984 -176.121 GPRESSURE: 45220000 59.5222 236.224 198.478 248.534 73.4634 126.035 39.0271 281.847 -280.501 PRESSAVG: 45220000 -21.9143 13.3852 -80.1426 13.3852 85.9233 -31.3795 -80.1426 -31.3795 -1.10518 GPRESSAVG: 45220000 -20.689 12.335 -76.9818 12.4008 86.1919 -33.3992 -80.2946 -35.2185 -2.83733 TIMING: 45220000 CPU: 63234.1, 0.00966463/step Wall: 63234.1, 0.00966463/step, 12.8325 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45220000 1981.0564 10540.2336 6882.7368 90.7665 -81607.1725 653.9438 0.0000 0.0000 24354.0740 -37104.3614 309.4947 -61458.4354 -36928.6060 310.8887 -29.9155 -49.1719 350082.6758 20.9679 20.8885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45220000 LDB: ============= START OF LOAD BALANCING ============== 63237.3 LDB: ============== END OF LOAD BALANCING =============== 63237.3 LDB: =============== DONE WITH MIGRATION ================ 63237.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63237.7 LDB: Largest compute 2514 load 0.044858 is 13.5% of average load 0.331286 LDB: Average compute 0.012506 is 3.8% of average load 0.331286 LDB: TIME 63237.7 LOAD: AVG 0.331286 MAX 0.354552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63237.7 LOAD: AVG 0.331286 MAX 0.354552 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63237.7 LOAD: AVG 0.331286 MAX 0.35009 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63237.7 LDB: =============== DONE WITH MIGRATION ================ 63237.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45220500 -106.704 123.989 56.5067 123.989 683.568 -266.337 56.5067 -266.337 176.289 GPRESSURE: 45220500 27.7144 102.182 208.135 169.322 655.01 -193.55 39.8455 -249.523 170.504 PRESSAVG: 45220500 -47.0076 38.8462 -1.57635 38.8462 25.0207 -68.8345 -1.57635 -68.8345 6.34652 GPRESSAVG: 45220500 -46.5931 40.282 -2.16138 38.0223 26.9462 -66.7535 -2.25875 -71.0261 6.03386 TIMING: 45220500 CPU: 63239, 0.0097778/step Wall: 63239, 0.0097778/step, 12.9814 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45220500 1905.3023 10531.1290 6963.1892 84.9734 -81529.7834 622.6319 0.0000 0.0000 24358.2518 -37064.3059 309.5478 -61422.5577 -36891.1082 309.9588 251.0510 284.4095 349750.1633 -5.2134 -4.5377 PRESSURE: 45221000 177.277 103.663 -5.40197 103.663 473.243 205.491 -5.40197 205.491 80.523 GPRESSURE: 45221000 163.886 41.4158 -138.713 118.554 454.46 302.311 -279.66 190.771 127.146 PRESSAVG: 45221000 7.6403 32.1663 -25.147 32.1663 -0.157749 -12.2687 -25.147 -12.2687 13.0384 GPRESSAVG: 45221000 7.83387 33.7797 -25.5653 33.1627 -2.40479 -12.5734 -23.4163 -10.3587 14.5283 TIMING: 45221000 CPU: 63243.9, 0.00975492/step Wall: 63243.9, 0.00975492/step, 12.9497 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45221000 1879.0838 10389.7089 6866.0058 92.7464 -81170.0920 512.0239 0.0000 0.0000 24343.7389 -37086.7843 309.3634 -61430.5232 -36913.7680 310.5997 243.6809 248.4972 350154.5182 6.8403 6.6525 PRESSURE: 45221500 46.6896 -458.081 84.3889 -458.081 102.464 -180.246 84.3889 -180.246 170.049 GPRESSURE: 45221500 51.9921 -532.452 55.3585 -366.185 244.721 -32.1216 44.3614 -235.748 84.1413 PRESSAVG: 45221500 40.4894 16.4096 -61.3586 16.4096 6.2969 -12.9205 -61.3586 -12.9205 26.1321 GPRESSAVG: 45221500 39.0408 17.5503 -60.4434 18.1677 6.24565 -13.7357 -61.5333 -14.932 23.8132 TIMING: 45221500 CPU: 63248.8, 0.00974195/step Wall: 63248.8, 0.00974195/step, 12.9311 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45221500 1858.1141 10552.3238 6905.1683 84.2100 -81482.0868 654.4278 0.0000 0.0000 24293.1352 -37134.7076 308.7203 -61427.8428 -36957.5203 309.8072 106.4010 126.9516 349144.5833 24.3061 23.0332 LDB: ============= START OF LOAD BALANCING ============== 63252.9 LDB: ============== END OF LOAD BALANCING =============== 63252.9 LDB: =============== DONE WITH MIGRATION ================ 63252.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63253.3 LDB: Largest compute 98 load 0.041250 is 12.5% of average load 0.329505 LDB: Average compute 0.012433 is 3.8% of average load 0.329505 LDB: TIME 63253.3 LOAD: AVG 0.329505 MAX 0.356002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63253.3 LOAD: AVG 0.329505 MAX 0.356002 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63253.3 LOAD: AVG 0.329505 MAX 0.348823 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63253.3 LDB: =============== DONE WITH MIGRATION ================ 63253.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45222000 -333.49 136.975 106.668 136.975 171.336 -239.556 106.668 -239.556 454.65 GPRESSURE: 45222000 -222.497 70.9556 236.934 112.427 221.121 -124.793 4.16121 -300.419 336.588 PRESSAVG: 45222000 -27.1669 99.3451 -11.6822 99.3451 -3.11823 -48.7119 -11.6822 -48.7119 -26.0277 GPRESSAVG: 45222000 -27.5697 100.303 -12.3991 97.5727 -3.20136 -48.5162 -9.99425 -46.8968 -25.8792 TIMING: 45222000 CPU: 63253.7, 0.00977836/step Wall: 63253.7, 0.00977836/step, 12.9781 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45222000 1946.9990 10478.2917 6908.0737 89.9605 -81910.0494 765.8541 0.0000 0.0000 24502.5177 -37218.3528 311.3812 -61720.8705 -37040.2189 310.1975 97.4984 111.7372 350498.2668 -18.7709 -18.8834 PRESSURE: 45222500 -290.798 -308.257 35.1989 -308.257 -201.826 -195.771 35.1989 -195.771 169.064 GPRESSURE: 45222500 -342.427 -183.274 66.5616 -282.691 62.0383 -362.705 59.0965 -161.038 12.4103 PRESSAVG: 45222500 -0.273594 54.185 -10.0655 54.185 34.26 22.0854 -10.0655 22.0854 7.0639 GPRESSAVG: 45222500 -1.58081 55.8605 -8.48636 52.0446 35.0852 23.6457 -11.6741 21.6579 7.80354 TIMING: 45222500 CPU: 63258.5, 0.00969322/step Wall: 63258.5, 0.00969322/step, 12.8637 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45222500 1906.8037 10441.4673 6965.2715 85.9129 -81289.2383 593.6505 0.0000 0.0000 24382.5734 -36913.5590 309.8569 -61296.1324 -36736.7678 311.0535 -107.8534 -89.3260 350783.8415 13.6834 13.7693 PRESSURE: 45223000 -266.084 162.546 -16.7549 162.546 122.421 248.692 -16.7549 248.692 -164.085 GPRESSURE: 45223000 -301.555 10.6601 129.781 89.5899 259.894 236.254 -75.2452 95.4505 -229.167 PRESSAVG: 45223000 -12.5267 0.124628 -29.3903 0.124628 15.7274 15.4994 -29.3903 15.4994 -16.5632 GPRESSAVG: 45223000 -13.4188 -0.112444 -28.723 -0.9954 16.4294 16.4107 -27.9142 13.8606 -17.2453 TIMING: 45223000 CPU: 63263.4, 0.00969981/step Wall: 63263.4, 0.00969981/step, 12.8711 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45223000 1944.1425 10475.9542 6874.2494 85.2479 -81313.3535 575.4364 0.0000 0.0000 24546.1656 -36812.1575 311.9359 -61358.3231 -36627.0787 311.7987 -102.5827 -90.2759 348657.5476 -4.4542 -4.7449 LDB: ============= START OF LOAD BALANCING ============== 63268.5 LDB: ============== END OF LOAD BALANCING =============== 63268.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63268.5 LDB: ============= START OF LOAD BALANCING ============== 63268.9 LDB: Largest compute 2528 load 0.044191 is 13.3% of average load 0.331815 LDB: Average compute 0.012492 is 3.8% of average load 0.331815 LDB: TIME 63268.9 LOAD: AVG 0.331815 MAX 0.361445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63268.9 LOAD: AVG 0.331815 MAX 0.361445 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63268.9 LOAD: AVG 0.331815 MAX 0.350985 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63268.9 LDB: =============== DONE WITH MIGRATION ================ 63268.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45223500 219.946 286.298 -234.487 286.298 -141.429 443.334 -234.487 443.334 382.21 GPRESSURE: 45223500 237.694 101.511 -51.5139 186.477 -82.0517 378.586 -252.847 549.262 410.503 PRESSAVG: 45223500 -54.2068 24.5209 -47.8782 24.5209 28.7845 25.5784 -47.8782 25.5784 -7.18816 GPRESSAVG: 45223500 -52.8413 22.9026 -49.18 25.2363 29.2942 27.3077 -47.745 26.1335 -7.06206 TIMING: 45223500 CPU: 63268.2, 0.00973905/step Wall: 63268.2, 0.00973905/step, 12.9218 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45223500 1903.5337 10446.1184 6872.4792 95.7584 -81241.7879 626.0458 0.0000 0.0000 24497.1982 -36800.6542 311.3136 -61297.8524 -36623.2584 311.7877 153.5757 188.7152 348901.6591 -10.8701 -10.2030 PRESSURE: 45224000 -261.762 -8.70029 56.5882 -8.70029 -293.199 287.892 56.5882 287.892 -136.404 GPRESSURE: 45224000 -271.99 121.437 41.9357 40.4608 -290.528 362.496 -48.8825 188.753 -68.6833 PRESSAVG: 45224000 38.8388 -39.253 -14.8724 -39.253 -28.6004 21.3387 -14.8724 21.3387 10.8566 GPRESSAVG: 45224000 40.1365 -37.579 -14.5222 -37.3235 -27.7502 20.6967 -14.5898 21.8725 11.7499 TIMING: 45224000 CPU: 63273.1, 0.00969374/step Wall: 63273.1, 0.00969374/step, 12.8604 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45224000 1921.7311 10447.2868 6874.9033 91.4070 -81375.9778 648.9931 0.0000 0.0000 24501.9323 -36889.7242 311.3737 -61391.6565 -36711.1394 311.1569 -230.4549 -210.4004 350362.7839 7.0317 8.0454 PRESSURE: 45224500 -678.825 142.108 -128.293 142.108 -53.9059 66.863 -128.293 66.863 -28.2253 GPRESSURE: 45224500 -536.907 211.859 -99.8955 242.089 -152.833 48.0719 -164.629 182.049 -19.4987 PRESSAVG: 45224500 -44.1431 -11.7422 15.0139 -11.7422 11.2655 25.9899 15.0139 25.9899 -0.539079 GPRESSAVG: 45224500 -44.1321 -11.2411 14.4881 -12.334 11.8772 25.6913 15.5202 27.2476 0.924991 TIMING: 45224500 CPU: 63277.9, 0.00966423/step Wall: 63277.9, 0.00966423/step, 12.8199 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45224500 1940.5716 10449.2149 6853.8548 86.2243 -81179.9193 571.7679 0.0000 0.0000 24802.5969 -36475.6889 315.1946 -61278.2858 -36293.6911 310.5583 -253.6522 -236.4130 351408.0219 -11.1389 -10.4433 LDB: ============= START OF LOAD BALANCING ============== 63284 LDB: ============== END OF LOAD BALANCING =============== 63284 LDB: =============== DONE WITH MIGRATION ================ 63284 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63284.4 LDB: Largest compute 98 load 0.041398 is 12.5% of average load 0.331350 LDB: Average compute 0.012446 is 3.8% of average load 0.331350 LDB: TIME 63284.4 LOAD: AVG 0.33135 MAX 0.3608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63284.4 LOAD: AVG 0.33135 MAX 0.3608 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63284.4 LOAD: AVG 0.33135 MAX 0.350887 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63284.4 LDB: =============== DONE WITH MIGRATION ================ 63284.4 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 -720.797 -41.4827 -285.537 -41.4827 -407.305 -86.477 -285.537 -86.477 10.2923 GPRESSURE: 45225000 -653.863 146.736 -324.045 63.6941 -350.472 7.20912 -135.969 44.2861 11.0837 PRESSAVG: 45225000 -13.6227 28.5162 17.649 28.5162 17.7659 -20.0307 17.649 -20.0307 0.689988 GPRESSAVG: 45225000 -13.5643 28.977 15.5883 30.2645 17.8769 -20.1147 17.5973 -20.8856 0.113455 TIMING: 45225000 CPU: 63282.8, 0.00973481/step Wall: 63282.8, 0.00973481/step, 12.9121 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45225000 1933.3821 10372.8812 6895.1914 85.4032 -80909.1001 427.6020 0.0000 0.0000 24552.3249 -36642.3154 312.0141 -61194.6403 -36463.9197 312.0284 -372.6031 -331.0837 351664.1698 1.6111 1.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45225000 PRESSURE: 45225500 274.275 -97.119 125.892 -97.119 -102.173 -436.575 125.892 -436.575 146.798 GPRESSURE: 45225500 280.541 -130.508 116.714 7.14826 -188.626 -492.297 51.4143 -433.82 323.3 PRESSAVG: 45225500 41.6498 18.0668 24.2958 18.0668 -32.4845 -45.1917 24.2958 -45.1917 30.697 GPRESSAVG: 45225500 42.5575 19.8355 24.8568 15.3041 -31.7256 -45.0179 24.9129 -43.6995 30.5578 TIMING: 45225500 CPU: 63287.6, 0.00968916/step Wall: 63287.6, 0.00968917/step, 12.8503 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45225500 1937.9008 10362.5653 6843.6899 73.1979 -81495.3953 759.1556 0.0000 0.0000 24671.4811 -36847.4047 313.5284 -61518.8857 -36675.9064 311.6118 106.2997 138.4050 350743.6876 13.2874 13.7966 PRESSURE: 45226000 -298.711 -335.071 -178.607 -335.071 40.5292 138.473 -178.607 138.473 -703.269 GPRESSURE: 45226000 -243.364 -355.336 10.7483 -290.875 -62.3154 126.288 -182.469 119.813 -599.491 PRESSAVG: 45226000 -37.5857 -14.9762 -19.2059 -14.9762 24.8109 -5.39289 -19.2059 -5.39289 21.8265 GPRESSAVG: 45226000 -40.6564 -17.0539 -20.5082 -14.1784 24.0249 -6.44919 -21.8617 -5.86316 21.8735 TIMING: 45226000 CPU: 63292.5, 0.00971367/step Wall: 63292.5, 0.00971367/step, 12.8814 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45226000 1903.2730 10427.4397 6873.2533 72.5742 -80872.4271 168.0150 0.0000 0.0000 24441.4151 -36986.4567 310.6047 -61427.8718 -36806.5017 311.2429 -320.4838 -301.7234 350675.8181 3.0172 1.7473 PRESSURE: 45226500 -289.529 -104.559 47.597 -104.559 68.9383 -95.137 47.597 -95.137 94.8959 GPRESSURE: 45226500 -186.312 -18.6585 -10.3139 -202.971 201.965 -243.861 191.078 -148.139 -36.528 PRESSAVG: 45226500 -95.4601 16.989 -28.5037 16.989 79.8301 1.06474 -28.5037 1.06474 -3.10651 GPRESSAVG: 45226500 -95.2082 19.1455 -27.8374 19.892 78.7706 1.35688 -26.7895 2.16753 -2.92561 TIMING: 45226500 CPU: 63297.3, 0.00970662/step Wall: 63297.3, 0.00970662/step, 12.8707 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45226500 1897.6148 10409.6539 6863.3032 91.8457 -81281.1298 499.0430 0.0000 0.0000 24472.0508 -37047.6185 310.9940 -61519.6693 -36873.2292 310.7594 -41.8983 -6.9582 349120.7981 -6.2455 -6.4544 LDB: ============= START OF LOAD BALANCING ============== 63299.5 LDB: ============== END OF LOAD BALANCING =============== 63299.5 LDB: =============== DONE WITH MIGRATION ================ 63299.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63299.9 LDB: Largest compute 2527 load 0.041744 is 12.6% of average load 0.331454 LDB: Average compute 0.012516 is 3.8% of average load 0.331454 LDB: TIME 63299.9 LOAD: AVG 0.331454 MAX 0.36001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63299.9 LOAD: AVG 0.331454 MAX 0.36001 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63299.9 LOAD: AVG 0.331454 MAX 0.350758 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63299.9 LDB: =============== DONE WITH MIGRATION ================ 63299.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45227000 132.814 -455.157 497.358 -455.157 -322.466 -133.045 497.358 -133.045 -225.165 GPRESSURE: 45227000 84.3091 -233.321 500.935 -320.532 -287.325 -144.493 424.792 -64.3833 -222.595 PRESSAVG: 45227000 -35.7002 61.3933 37.6387 61.3933 11.5694 -45.349 37.6387 -45.349 -6.63563 GPRESSAVG: 45227000 -37.7343 60.1286 37.6616 62.0809 9.44278 -46.091 37.5399 -46.0375 -4.58322 TIMING: 45227000 CPU: 63302.2, 0.00974729/step Wall: 63302.2, 0.00974729/step, 12.9233 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45227000 1925.2140 10453.6747 6852.3561 82.2158 -81246.4232 481.1461 0.0000 0.0000 24307.5369 -37144.2796 308.9033 -61451.8166 -36966.2088 309.5700 -138.2723 -141.8700 349986.2586 -10.2555 -10.9583 PRESSURE: 45227500 -454.624 -137.445 -314.924 -137.445 -306.359 95.431 -314.924 95.431 -353.934 GPRESSURE: 45227500 -468.769 -14.1298 -210.504 -165.236 -316.644 187.902 -244.534 27.0651 -279.742 PRESSAVG: 45227500 -67.4972 -26.7034 67.6141 -26.7034 -17.1218 -47.4102 67.6141 -47.4102 -1.72845 GPRESSAVG: 45227500 -66.3537 -25.2258 69.2042 -28.1527 -16.9048 -47.7193 65.946 -49.6782 -3.0392 TIMING: 45227500 CPU: 63307.1, 0.00971325/step Wall: 63307.1, 0.00971325/step, 12.8768 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45227500 1965.8680 10422.4497 6894.0594 89.9796 -81165.9052 470.4892 0.0000 0.0000 24289.8925 -37033.1667 308.6791 -61323.0593 -36862.1129 309.8540 -371.6386 -355.0516 350933.8457 -28.7825 -28.7659 PRESSURE: 45228000 -212.316 -179.605 -34.2557 -179.605 77.1493 -235.178 -34.2557 -235.178 190.652 GPRESSURE: 45228000 -154.711 -192.305 18.5654 -138.041 75.8622 -181.468 -147.447 58.3706 168.55 PRESSAVG: 45228000 -17.5832 31.4051 7.93683 31.4051 -18.3743 -35.034 7.93683 -35.034 -1.76941 GPRESSAVG: 45228000 -18.0149 31.6057 8.82265 30.3282 -17.2934 -36.422 7.75021 -32.7608 -2.21072 TIMING: 45228000 CPU: 63312, 0.00980069/step Wall: 63312, 0.00980069/step, 12.9914 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45228000 1903.0488 10428.8619 6896.2843 83.8160 -81724.0564 741.8183 0.0000 0.0000 24335.9071 -37334.3200 309.2639 -61670.2272 -37166.7253 309.0997 18.4950 29.9007 349562.1994 -12.5756 -12.5063 LDB: ============= START OF LOAD BALANCING ============== 63315.1 LDB: ============== END OF LOAD BALANCING =============== 63315.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63315.1 LDB: ============= START OF LOAD BALANCING ============== 63315.5 LDB: Largest compute 95 load 0.041490 is 12.5% of average load 0.331253 LDB: Average compute 0.012529 is 3.8% of average load 0.331253 LDB: TIME 63315.5 LOAD: AVG 0.331253 MAX 0.360929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63315.5 LOAD: AVG 0.331253 MAX 0.360929 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63315.5 LOAD: AVG 0.331253 MAX 0.350526 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63315.5 LDB: =============== DONE WITH MIGRATION ================ 63315.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45228500 280.894 266.465 71.3117 266.465 -181.454 -146.049 71.3117 -146.049 94.8214 GPRESSURE: 45228500 172.845 300.769 -120.021 319.475 -35.161 49.9109 146.351 -101.817 79.1229 PRESSAVG: 45228500 -29.5143 18.6546 -12.537 18.6546 78.0113 -58.3703 -12.537 -58.3703 -2.16665 GPRESSAVG: 45228500 -29.5453 19.3434 -12.9861 17.4842 77.5483 -58.5753 -11.7082 -57.9467 -3.28124 TIMING: 45228500 CPU: 63316.9, 0.00976047/step Wall: 63316.9, 0.00976047/step, 12.9367 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45228500 1895.5248 10349.9486 6883.4888 92.3978 -81810.4076 797.6465 0.0000 0.0000 24470.2592 -37321.1419 310.9712 -61791.4011 -37152.4769 308.7985 64.7536 72.2688 349050.8321 15.4435 14.9072 PRESSURE: 45229000 339.572 -289.387 -261.837 -289.387 610.768 57.5857 -261.837 57.5857 -228.003 GPRESSURE: 45229000 326.533 -228.809 -134.025 -195.5 665.221 159.307 -196.398 -69.3876 -214.81 PRESSAVG: 45229000 -45.456 25.3553 -7.44892 25.3553 -7.62555 -4.6584 -7.44892 -4.6584 3.80135 GPRESSAVG: 45229000 -45.5731 24.7812 -7.58844 25.8307 -6.55474 -3.23567 -6.38831 -7.58974 2.97969 TIMING: 45229000 CPU: 63321.8, 0.00983916/step Wall: 63321.8, 0.00983916/step, 13.0396 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45229000 1976.5996 10447.3497 6786.4350 77.2164 -81515.6290 616.5427 0.0000 0.0000 24422.5646 -37188.9209 310.3651 -61611.4855 -37010.7807 309.9975 240.7792 258.9814 349244.3196 -16.4267 -16.3827 PRESSURE: 45229500 -83.6989 -106.615 -476.076 -106.615 188.606 -261.937 -476.076 -261.937 474.206 GPRESSURE: 45229500 -41.4536 -191.834 -418.739 -204.682 173.537 -191.964 -502.897 -111.947 483.452 PRESSAVG: 45229500 1.44753 -17.8764 -28.4244 -17.8764 -14.9807 42.4472 -28.4244 42.4472 22.1156 GPRESSAVG: 45229500 1.72542 -16.0981 -27.3886 -19.0263 -15.1853 43.2177 -28.4974 42.9129 21.9975 TIMING: 45229500 CPU: 63326.7, 0.00978822/step Wall: 63326.7, 0.00978822/step, 12.9708 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45229500 1909.1727 10533.4274 6917.4379 98.4968 -81725.7186 742.4035 0.0000 0.0000 24299.5262 -37225.2542 308.8015 -61524.7804 -37050.1977 309.9976 193.0377 205.1784 350306.7512 2.8608 2.8459 LDB: ============= START OF LOAD BALANCING ============== 63330.8 LDB: ============== END OF LOAD BALANCING =============== 63330.8 LDB: =============== DONE WITH MIGRATION ================ 63330.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63331.2 LDB: Largest compute 95 load 0.042130 is 12.7% of average load 0.330912 LDB: Average compute 0.012459 is 3.8% of average load 0.330912 LDB: TIME 63331.2 LOAD: AVG 0.330912 MAX 0.357579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63331.2 LOAD: AVG 0.330912 MAX 0.357579 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63331.2 LOAD: AVG 0.330912 MAX 0.35031 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63331.2 LDB: =============== DONE WITH MIGRATION ================ 63331.2 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 169.644 294.119 343.22 294.119 -157.371 -346.815 343.22 -346.815 -327.513 GPRESSURE: 45230000 211.767 281.406 466.767 337.07 -121.38 -555.585 335.292 -249.308 -373.163 PRESSAVG: 45230000 -19.1621 -31.6014 12.1486 -31.6014 -35.2325 -44.9014 12.1486 -44.9014 11.778 GPRESSAVG: 45230000 -17.7804 -31.0753 9.31239 -29.7644 -35.9344 -43.3754 12.1123 -45.2288 12.0014 TIMING: 45230000 CPU: 63331.6, 0.00979865/step Wall: 63331.6, 0.00979865/step, 12.9832 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45230000 1895.9182 10414.4421 6824.6898 85.5138 -81613.2412 602.6795 0.0000 0.0000 24496.6071 -37293.3908 311.3061 -61789.9978 -37109.9698 309.9210 -105.0801 -94.2586 350817.9777 -14.2055 -13.9045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45230000 PRESSURE: 45230500 -215.292 -16.1648 465.876 -16.1648 -193.449 208.54 465.876 208.54 -619.306 GPRESSURE: 45230500 -186.749 -267.241 549.551 -6.35652 -195.774 206.48 296.664 252.413 -581.233 PRESSAVG: 45230500 -9.61263 12.02 -18.2063 12.02 11.2153 -37.3249 -18.2063 -37.3249 -13.1282 GPRESSAVG: 45230500 -10.0284 10.489 -19.0496 13.4982 13.5016 -37.5085 -17.9144 -36.2038 -12.9115 TIMING: 45230500 CPU: 63336.4, 0.0097484/step Wall: 63336.4, 0.0097484/step, 12.9153 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45230500 1971.7549 10436.4141 6837.5612 89.0271 -81896.3013 721.4289 0.0000 0.0000 24603.2241 -37236.8911 312.6610 -61840.1152 -37053.9075 310.1809 -342.6822 -321.2522 350979.2009 -3.8418 -3.1461 PRESSURE: 45231000 177.274 -316.788 122.583 -316.788 -277.867 -344.387 122.583 -344.387 -543.898 GPRESSURE: 45231000 51.3151 -293.285 -15.2252 -218.702 -93.3393 -338.896 -1.05566 -323.159 -523.491 PRESSAVG: 45231000 29.527 -22.3792 -27.5933 -22.3792 -8.69348 30.0358 -27.5933 30.0358 -7.01045 GPRESSAVG: 45231000 28.3545 -21.1833 -27.7514 -24.7135 -9.82656 29.9674 -27.0134 28.0095 -6.52481 TIMING: 45231000 CPU: 63341.3, 0.00967552/step Wall: 63341.3, 0.00967553/step, 12.8174 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45231000 1938.1148 10406.9460 6899.0233 84.7900 -81323.9006 463.8186 0.0000 0.0000 24388.5536 -37142.6544 309.9329 -61531.2079 -36954.8961 309.7296 -214.8306 -188.5052 349162.1937 4.6077 4.0011 LDB: ============= START OF LOAD BALANCING ============== 63346.4 LDB: ============== END OF LOAD BALANCING =============== 63346.4 LDB: =============== DONE WITH MIGRATION ================ 63346.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63346.8 LDB: Largest compute 95 load 0.043415 is 13.2% of average load 0.329865 LDB: Average compute 0.012496 is 3.8% of average load 0.329865 LDB: TIME 63346.8 LOAD: AVG 0.329865 MAX 0.351677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63346.8 LOAD: AVG 0.329865 MAX 0.351677 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63346.8 LOAD: AVG 0.329865 MAX 0.349105 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63346.8 LDB: =============== DONE WITH MIGRATION ================ 63346.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45231500 -248.363 -71.2566 -107.731 -71.2566 180.095 -31.8509 -107.731 -31.8509 -54.7799 GPRESSURE: 45231500 -425.819 -158.563 -16.8034 -140.938 108.743 -58.2427 -104.795 -39.4795 143.857 PRESSAVG: 45231500 15.5902 -15.8625 65.9114 -15.8625 33.5744 -2.29817 65.9114 -2.29817 36.309 GPRESSAVG: 45231500 16.4671 -15.8568 67.1295 -15.861 30.7222 -3.51025 64.9756 -2.99082 36.8257 TIMING: 45231500 CPU: 63346.1, 0.00969548/step Wall: 63346.1, 0.00969548/step, 12.8425 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45231500 1901.1604 10609.2737 6828.1489 92.9797 -81464.8801 450.0782 0.0000 0.0000 24528.4146 -37054.8246 311.7103 -61583.2392 -36884.4044 311.1013 -41.0159 -57.7396 348367.4223 28.4912 28.0050 PRESSURE: 45232000 -552.448 166.837 -314.663 166.837 -73.3183 -225.166 -314.663 -225.166 520.596 GPRESSURE: 45232000 -468.286 193.08 -253.52 132.992 -94.7119 -288.037 -426.253 -164.284 499.517 PRESSAVG: 45232000 -37.6162 -31.2714 20.885 -31.2714 3.40395 -2.04826 20.885 -2.04826 17.8863 GPRESSAVG: 45232000 -37.9564 -32.1614 20.7973 -31.6921 3.97436 -1.57334 21.3921 -1.38997 16.087 TIMING: 45232000 CPU: 63351, 0.0097132/step Wall: 63351, 0.0097132/step, 12.8646 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45232000 1845.9847 10393.6349 6860.5885 92.5054 -81223.2562 470.5913 0.0000 0.0000 24444.8162 -37115.1352 310.6479 -61559.9514 -36934.8462 311.0604 -35.0569 -21.1605 349998.8007 -5.4420 -5.9650 PRESSURE: 45232500 73.6783 -148.867 185.343 -148.867 -157.238 328.152 185.343 328.152 -343.843 GPRESSURE: 45232500 -55.7194 -143.019 167.68 -16.7058 -46.9843 191.657 27.7292 110.395 -283.216 PRESSAVG: 45232500 25.1058 3.58754 -17.1906 3.58754 -31.925 -22.171 -17.1906 -22.171 10.5477 GPRESSAVG: 45232500 24.2004 6.44838 -17.1768 3.76335 -31.4394 -23.0278 -16.5221 -20.1201 10.1901 TIMING: 45232500 CPU: 63355.8, 0.00972758/step Wall: 63355.8, 0.00972758/step, 12.8823 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45232500 1927.1354 10493.8178 6876.5650 93.8352 -81427.7354 435.7393 0.0000 0.0000 24375.2462 -37225.3965 309.7638 -61600.6427 -37053.8487 309.3077 -142.4674 -128.6398 348792.1102 1.2428 0.9837 LDB: ============= START OF LOAD BALANCING ============== 63361.9 LDB: ============== END OF LOAD BALANCING =============== 63361.9 LDB: =============== DONE WITH MIGRATION ================ 63361.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63362.3 LDB: Largest compute 100 load 0.042125 is 12.7% of average load 0.330667 LDB: Average compute 0.012451 is 3.8% of average load 0.330667 LDB: TIME 63362.3 LOAD: AVG 0.330667 MAX 0.357696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63362.3 LOAD: AVG 0.330667 MAX 0.357696 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63362.3 LOAD: AVG 0.330667 MAX 0.350258 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63362.3 LDB: =============== DONE WITH MIGRATION ================ 63362.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45233000 -409.11 196.586 132.812 196.586 -115.766 -386.135 132.812 -386.135 97.0803 GPRESSURE: 45233000 -391.996 99.1706 152.063 174.685 -176.027 -394.196 -75.7747 -291.614 235.912 PRESSAVG: 45233000 31.553 -21.7267 72.6906 -21.7267 -45.7147 77.6086 72.6906 77.6086 -12.1615 GPRESSAVG: 45233000 33.2494 -21.77 72.1087 -20.5631 -46.1814 79.4622 72.4028 78.3828 -11.999 TIMING: 45233000 CPU: 63360.7, 0.00973371/step Wall: 63360.7, 0.00973371/step, 12.889 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45233000 1940.2559 10610.3045 6897.8202 101.7724 -81611.8798 519.2993 0.0000 0.0000 24346.6722 -37195.7553 309.4007 -61542.4275 -37023.8440 309.7111 -142.5985 -110.7037 350109.5789 -8.7744 -8.3103 PRESSURE: 45233500 226.709 -146.954 353.354 -146.954 -171.444 -92.0337 353.354 -92.0337 -160.161 GPRESSURE: 45233500 266.828 -49.1872 176.939 -161.02 -99.5909 -112.861 333.737 8.08846 -191.273 PRESSAVG: 45233500 32.291 -30.4432 -0.517458 -30.4432 -28.2705 3.39442 -0.517459 3.39442 -9.86232 GPRESSAVG: 45233500 33.8914 -29.1998 -0.3355 -30.6189 -28.2635 4.19632 1.21608 3.44735 -11.483 TIMING: 45233500 CPU: 63365.5, 0.00965507/step Wall: 63365.5, 0.00965508/step, 12.7836 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45233500 1946.7823 10487.2037 6860.5644 95.0835 -81396.6725 664.8505 0.0000 0.0000 24408.0362 -36934.1520 310.1805 -61342.1882 -36754.3921 310.7696 -34.9653 -8.0117 351300.4791 -1.9473 -1.9517 PRESSURE: 45234000 198.003 -353.352 104.699 -353.352 -9.33974 -26.74 104.699 -26.74 156.277 GPRESSURE: 45234000 331.945 -347.457 -38.4035 -389.791 -22.8216 -24.2131 134.814 61.1233 120.293 PRESSAVG: 45234000 101.055 47.4672 32.5767 47.4672 -53.3809 -5.09508 32.5767 -5.09508 -27.8581 GPRESSAVG: 45234000 102.072 46.5188 31.3417 48.2653 -52.8207 -6.17042 33.4733 -4.88747 -29.8326 TIMING: 45234000 CPU: 63370.4, 0.00965233/step Wall: 63370.4, 0.00965232/step, 12.7786 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45234000 1840.8091 10472.1913 6942.0677 78.4690 -81438.7908 655.5023 0.0000 0.0000 24428.9559 -37020.7955 310.4464 -61449.7514 -36846.0292 310.7954 114.9801 143.1386 349846.8312 6.6052 6.4729 PRESSURE: 45234500 -49.2253 174.227 -348.856 174.227 1.63936 -78.6579 -348.856 -78.6579 192.171 GPRESSURE: 45234500 82.5602 308.07 -194.016 100.58 -18.4796 -109.045 -336.755 -120.972 147.361 PRESSAVG: 45234500 81.5541 -1.6915 10.7563 -1.6915 -27.5381 33.1665 10.7563 33.1665 -7.48324 GPRESSAVG: 45234500 81.5046 -1.72429 10.1963 -2.69246 -27.8653 33.6387 10.0691 32.794 -6.8138 TIMING: 45234500 CPU: 63375.2, 0.0095938/step Wall: 63375.2, 0.0095938/step, 12.6998 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45234500 1895.8081 10520.9092 6877.2129 86.7614 -81449.6649 678.2243 0.0000 0.0000 24457.0675 -36933.6814 310.8036 -61390.7489 -36752.0678 310.8148 48.1951 70.4806 351684.9057 15.5109 15.6085 LDB: ============= START OF LOAD BALANCING ============== 63377.3 LDB: ============== END OF LOAD BALANCING =============== 63377.3 LDB: =============== DONE WITH MIGRATION ================ 63377.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63377.7 LDB: Largest compute 107 load 0.042158 is 12.8% of average load 0.329742 LDB: Average compute 0.012450 is 3.8% of average load 0.329742 LDB: TIME 63377.7 LOAD: AVG 0.329742 MAX 0.362549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63377.7 LOAD: AVG 0.329742 MAX 0.362549 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63377.7 LOAD: AVG 0.329742 MAX 0.348522 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63377.7 LDB: =============== DONE WITH MIGRATION ================ 63377.7 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 38.7546 -348.052 58.9189 -348.052 -241.5 -123.776 58.9189 -123.776 -107.856 GPRESSURE: 45235000 85.5754 -366.281 -43.1756 -273.96 -194.792 -119.613 28.0462 64.6118 -127.332 PRESSAVG: 45235000 70.1595 -60.6262 25.9064 -60.6262 -40.0329 -17.9093 25.9064 -17.9093 17.1804 GPRESSAVG: 45235000 69.4577 -63.0036 25.6972 -60.5293 -40.1179 -18.0998 27.3759 -18.3327 17.6472 TIMING: 45235000 CPU: 63380.2, 0.0101055/step Wall: 63380.2, 0.0101055/step, 13.3758 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45235000 1947.4356 10429.3888 6882.3848 95.8844 -81660.6943 752.0929 0.0000 0.0000 24526.3032 -37027.2046 311.6835 -61553.5078 -36848.2533 310.6105 -103.5337 -78.8496 348929.5243 15.7690 15.6624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45235000 PRESSURE: 45235500 159.423 -198.888 94.5964 -198.888 317.275 -97.1262 94.5964 -97.1262 443.786 GPRESSURE: 45235500 170.782 -26.3807 217.97 -46.6497 460.479 -25.1684 -147.813 160.5 388.436 PRESSAVG: 45235500 -22.1113 -3.34822 -28.5677 -3.34822 30.0489 20.222 -28.5677 20.222 11.5964 GPRESSAVG: 45235500 -21.9206 -1.14185 -26.999 -1.84247 29.5348 19.2307 -29.3435 22.0485 10.0782 TIMING: 45235500 CPU: 63385.1, 0.00969131/step Wall: 63385.1, 0.00969131/step, 12.8262 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45235500 1882.0977 10367.5645 6910.2130 95.3462 -81996.5692 973.1072 0.0000 0.0000 24552.1941 -37216.0465 312.0125 -61768.2405 -37039.1934 310.9665 306.8280 339.8991 348573.1395 6.5113 5.8974 PRESSURE: 45236000 -788.558 -291.901 138.966 -291.901 -192.195 394.664 138.966 394.664 75.8016 GPRESSURE: 45236000 -750.153 -161.549 188.822 -112.307 -241.47 265.618 111.201 352.986 145.648 PRESSAVG: 45236000 -39.1435 22.8319 -42.7507 22.8319 10.2759 10.1581 -42.7507 10.1581 18.1632 GPRESSAVG: 45236000 -37.7826 21.0385 -43.5684 22.3971 6.93967 9.84196 -44.1071 10.4205 17.9014 TIMING: 45236000 CPU: 63389.9, 0.00963762/step Wall: 63389.9, 0.00963762/step, 12.7538 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45236000 1862.5740 10465.3553 6847.3324 96.6040 -81291.4380 591.9924 0.0000 0.0000 24154.0372 -37273.5428 306.9526 -61427.5800 -37083.1881 310.0404 -301.6506 -281.9919 350753.2327 -3.5681 -4.3138 LDB: ============= START OF LOAD BALANCING ============== 63393 LDB: ============== END OF LOAD BALANCING =============== 63393 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63393 LDB: ============= START OF LOAD BALANCING ============== 63393.4 LDB: Largest compute 95 load 0.045208 is 13.7% of average load 0.329823 LDB: Average compute 0.012443 is 3.8% of average load 0.329823 LDB: TIME 63393.4 LOAD: AVG 0.329823 MAX 0.360256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63393.4 LOAD: AVG 0.329823 MAX 0.360256 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63393.4 LOAD: AVG 0.329823 MAX 0.349081 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63393.4 LDB: =============== DONE WITH MIGRATION ================ 63393.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45236500 665.187 -99.1644 -106.251 -99.1644 353.176 84.9815 -106.251 84.9815 405.896 GPRESSURE: 45236500 669.109 -126.002 -38.6944 -53.9338 341.691 20.0527 -26.7248 64.9651 483.428 PRESSAVG: 45236500 -26.4081 41.2537 74.3407 41.2537 4.76858 -42.8516 74.3407 -42.8516 12.8528 GPRESSAVG: 45236500 -27.0971 40.4444 74.2563 42.8667 5.32787 -44.347 74.675 -43.0531 13.0953 TIMING: 45236500 CPU: 63394.8, 0.0097705/step Wall: 63394.8, 0.0097705/step, 12.9283 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45236500 1907.9272 10529.5670 6968.6727 86.0706 -81710.6431 832.8458 0.0000 0.0000 24321.6403 -37063.9194 309.0826 -61385.5597 -36894.3829 310.5591 474.7530 498.0760 350068.8283 -2.9289 -2.8913 PRESSURE: 45237000 -331.895 -249.722 -69.2003 -249.722 -164.929 215.083 -69.2003 215.083 -1.51489 GPRESSURE: 45237000 -331.838 -94.2697 -180.997 -126.112 -85.824 41.5773 -122.31 229.441 -45.5082 PRESSAVG: 45237000 -13.7551 -6.32326 18.5209 -6.32326 -24.9976 47.4811 18.5209 47.4811 1.91629 GPRESSAVG: 45237000 -14.845 -5.39469 17.8274 -6.83702 -23.9399 48.6641 19.8611 46.8589 1.41789 TIMING: 45237000 CPU: 63399.6, 0.009681/step Wall: 63399.6, 0.009681/step, 12.8085 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45237000 1916.4134 10550.2906 6872.2084 81.6805 -81524.5709 648.0273 0.0000 0.0000 24255.2978 -37200.6529 308.2395 -61455.9507 -37038.2494 310.4795 -166.1127 -154.3902 350947.5044 -12.2788 -12.4557 PRESSURE: 45237500 -374.438 78.0667 46.6102 78.0667 308.564 75.6087 46.6102 75.6087 -1164.25 GPRESSURE: 45237500 -375.846 153.946 158.612 -12.9352 269.3 78.5603 -39.0966 121.233 -1008.06 PRESSAVG: 45237500 51.4067 30.0462 -4.02139 30.0462 23.3888 4.23793 -4.02139 4.23793 21.534 GPRESSAVG: 45237500 50.9339 30.6492 -5.62471 31.0229 22.9599 6.31594 -4.54257 3.70143 20.9061 TIMING: 45237500 CPU: 63404.5, 0.00969181/step Wall: 63404.5, 0.00969181/step, 12.8215 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45237500 1877.1487 10384.2563 6898.5825 92.9375 -81459.8803 490.7663 0.0000 0.0000 24418.2333 -37297.9557 310.3101 -61716.1889 -37126.6325 309.2108 -410.0425 -371.5359 350659.5225 32.1098 31.5999 LDB: ============= START OF LOAD BALANCING ============== 63408.6 LDB: ============== END OF LOAD BALANCING =============== 63408.6 LDB: =============== DONE WITH MIGRATION ================ 63408.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63409 LDB: Largest compute 2528 load 0.042613 is 13.0% of average load 0.328738 LDB: Average compute 0.012459 is 3.8% of average load 0.328738 LDB: TIME 63409 LOAD: AVG 0.328738 MAX 0.35163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63409 LOAD: AVG 0.328738 MAX 0.35163 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63409 LOAD: AVG 0.328738 MAX 0.348177 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63409 LDB: =============== DONE WITH MIGRATION ================ 63409 Info: useSync: 1 useProxySync: 0 PRESSURE: 45238000 48.9025 -244.182 -90.032 -244.182 252.831 -143.142 -90.032 -143.142 -131.467 GPRESSURE: 45238000 53.6059 -156.279 -221.373 -313.502 244.19 -15.0079 -71.1434 -286.801 -76.6709 PRESSAVG: 45238000 29.443 16.8917 2.20347 16.8917 6.15152 35.9927 2.20347 35.9927 3.73286 GPRESSAVG: 45238000 28.3469 16.1804 2.43283 15.0763 5.57911 35.8238 3.69819 37.5606 3.24915 TIMING: 45238000 CPU: 63409.3, 0.00967538/step Wall: 63409.3, 0.00967538/step, 12.7984 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45238000 1901.2634 10422.8029 6852.9237 94.3852 -81260.8301 637.5523 0.0000 0.0000 24211.6596 -37140.2430 307.6849 -61351.9025 -36973.2555 309.3854 56.7556 73.7082 350730.3753 13.1091 12.3917 PRESSURE: 45238500 15.0962 -85.1956 -134.823 -85.1956 -343.803 140.996 -134.823 140.996 -247.406 GPRESSURE: 45238500 -92.8171 -167.841 -254.888 -182.151 -145.18 35.5047 -179.045 49.6356 -311.263 PRESSAVG: 45238500 -2.82444 5.19293 -68.3664 5.19293 -16.2142 -14.2698 -68.3664 -14.2698 11.6866 GPRESSAVG: 45238500 -1.62492 5.34523 -69.9689 5.40708 -17.0686 -15.284 -69.3458 -15.4431 12.0086 TIMING: 45238500 CPU: 63414.2, 0.0097313/step Wall: 63414.2, 0.0097313/step, 12.871 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45238500 1935.7728 10397.3206 6873.7793 85.5519 -81014.1488 419.5678 0.0000 0.0000 24530.5095 -36771.6469 311.7369 -61302.1564 -36594.1209 310.6937 -192.0376 -183.0866 351539.2702 -2.4507 -2.2283 PRESSURE: 45239000 666.658 -16.6073 26.8673 -16.6073 266.362 -19.9552 26.8673 -19.9552 613.001 GPRESSURE: 45239000 675.324 -163.949 -23.2236 -59.5652 382.144 -100.531 84.2979 110.084 564.863 PRESSAVG: 45239000 -23.5055 12.778 -15.2518 12.778 62.5786 45.1589 -15.2518 45.1589 -11.891 GPRESSAVG: 45239000 -23.3126 11.6313 -13.3271 14.191 61.319 46.8106 -15.1769 45.4183 -11.0729 TIMING: 45239000 CPU: 63419, 0.00972992/step Wall: 63419, 0.00972992/step, 12.8678 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45239000 1913.8514 10607.4072 6920.3186 89.7164 -81305.0186 721.9533 0.0000 0.0000 24525.7814 -36525.9902 311.6768 -61051.7717 -36349.9626 311.7733 515.3402 540.7771 351014.2071 9.0607 8.9779 LDB: ============= START OF LOAD BALANCING ============== 63424.1 LDB: ============== END OF LOAD BALANCING =============== 63424.1 LDB: =============== DONE WITH MIGRATION ================ 63424.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63424.5 LDB: Largest compute 2614 load 0.044228 is 13.5% of average load 0.328678 LDB: Average compute 0.012417 is 3.8% of average load 0.328678 LDB: TIME 63424.5 LOAD: AVG 0.328678 MAX 0.355901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63424.5 LOAD: AVG 0.328678 MAX 0.355901 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63424.5 LOAD: AVG 0.328678 MAX 0.348127 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63424.5 LDB: =============== DONE WITH MIGRATION ================ 63424.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45239500 125.867 226.13 -405.479 226.13 341.658 -570.96 -405.479 -570.96 -487.382 GPRESSURE: 45239500 133.304 224.11 -373.141 221.036 359.185 -589.925 -461.952 -419.663 -455.164 PRESSAVG: 45239500 8.77944 62.2818 4.72044 62.2818 -37.7752 -27.8165 4.72044 -27.8165 27.2681 GPRESSAVG: 45239500 10.2814 62.6808 4.88004 62.979 -38.2159 -27.9567 6.35878 -27.2576 24.8488 TIMING: 45239500 CPU: 63423.9, 0.00967075/step Wall: 63423.9, 0.00967075/step, 12.7882 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45239500 1962.1469 10408.1518 6860.4351 84.9697 -81086.5339 650.8940 0.0000 0.0000 24172.0404 -36947.8961 307.1814 -61119.9365 -36773.1136 311.1383 -6.6189 12.4417 351118.3052 -0.5759 -1.0286 WRITING COORDINATES TO DCD FILE AT STEP 45240000 WRITING COORDINATES TO RESTART FILE AT STEP 45240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45240000 -568.747 25.632 134.373 25.632 -423.435 53.1046 134.373 53.1046 -186.387 GPRESSURE: 45240000 -483.326 -119.291 146.69 71.0094 -252.276 156.622 332.619 -35.7325 -372.48 PRESSAVG: 45240000 20.9589 85.9943 -87.0316 85.9943 -4.94027 -62.9831 -87.0316 -62.9831 1.63389 GPRESSAVG: 45240000 20.9303 86.734 -84.9824 84.0488 -4.35157 -62.2782 -85.9176 -62.7714 1.45666 TIMING: 45240000 CPU: 63428.8, 0.0098754/step Wall: 63428.8, 0.0098754/step, 13.0575 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45240000 1905.4324 10461.1821 6878.1724 97.5078 -81341.4518 466.2710 0.0000 0.0000 24572.3372 -36960.5488 312.2685 -61532.8860 -36786.5629 309.3469 -392.8561 -369.3604 350831.5561 5.8842 6.0118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45240000 PRESSURE: 45240500 -309.112 84.6634 -200.297 84.6634 -663.974 -192.623 -200.297 -192.623 -272.604 GPRESSURE: 45240500 -388.385 4.79366 -162.192 231.462 -584.372 -216.425 -122.109 -18.6573 -148.091 PRESSAVG: 45240500 15.2992 61.9856 0.198046 61.9856 -35.1629 -38.1413 0.198046 -38.1413 -25.2493 GPRESSAVG: 45240500 14.9873 63.7185 -0.0180594 60.952 -36.0292 -37.6692 -1.15759 -36.5162 -24.5244 TIMING: 45240500 CPU: 63433.6, 0.00968842/step Wall: 63433.6, 0.00968842/step, 12.8089 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45240500 1906.1068 10474.0993 6909.7996 77.5016 -81304.1397 580.3841 0.0000 0.0000 24343.0925 -37013.1559 309.3552 -61356.2484 -36830.7661 310.4433 -415.2300 -373.6160 351763.7052 -15.0376 -15.1888 LDB: ============= START OF LOAD BALANCING ============== 63439.7 LDB: ============== END OF LOAD BALANCING =============== 63439.7 LDB: =============== DONE WITH MIGRATION ================ 63439.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63440.1 LDB: Largest compute 107 load 0.042957 is 13.0% of average load 0.329601 LDB: Average compute 0.012444 is 3.8% of average load 0.329601 LDB: TIME 63440.1 LOAD: AVG 0.329601 MAX 0.35863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63440.1 LOAD: AVG 0.329601 MAX 0.35863 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63440.1 LOAD: AVG 0.329601 MAX 0.348904 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63440.1 LDB: =============== DONE WITH MIGRATION ================ 63440.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45241000 -86.4603 -74.1192 -76.0171 -74.1192 -5.30255 -25.5833 -76.0171 -25.5833 -282.636 GPRESSURE: 45241000 -24.0613 107.028 -102.929 28.8013 -86.7075 -149.887 -106.678 -10.6679 -203.609 PRESSAVG: 45241000 -37.8309 49.7346 -22.6511 49.7346 28.9885 13.8665 -22.6511 13.8665 -25.8032 GPRESSAVG: 45241000 -38.1883 49.1553 -22.7769 49.4431 28.2326 12.5272 -22.1397 11.9083 -26.3478 TIMING: 45241000 CPU: 63438.5, 0.00975716/step Wall: 63438.5, 0.00975716/step, 12.8984 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45241000 1900.4288 10420.9268 6864.5734 95.9253 -81571.0389 762.1764 0.0000 0.0000 24435.2087 -37091.7996 310.5258 -61527.0083 -36916.8555 309.7582 -124.7997 -104.7925 351059.1563 -11.5485 -12.1012 PRESSURE: 45241500 -211.019 250.523 21.699 250.523 183.289 235.069 21.699 235.069 253.635 GPRESSURE: 45241500 -103.853 159.374 27.2496 250.001 119.157 142.117 250.318 188.621 279.471 PRESSAVG: 45241500 -9.60467 10.7522 25.7867 10.7522 19.1607 -1.42718 25.7867 -1.42718 13.3042 GPRESSAVG: 45241500 -8.14955 9.1193 24.4395 11.9944 20.0566 -0.353591 25.5601 -0.107316 13.3642 TIMING: 45241500 CPU: 63443.4, 0.00975385/step Wall: 63443.4, 0.00975385/step, 12.8927 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45241500 1880.9744 10554.4793 6825.5750 84.5018 -81476.1556 794.2502 0.0000 0.0000 24243.0791 -37093.2958 308.0842 -61336.3749 -36920.4282 309.4814 75.3014 98.2584 349868.4346 7.6201 8.4237 PRESSURE: 45242000 -452.127 -6.57846 -208.3 -6.57846 -167.094 359.692 -208.3 359.692 -299.409 GPRESSURE: 45242000 -449.358 42.7628 -247.895 -15.3308 -259.528 307.993 -217.579 371.179 -260.267 PRESSAVG: 45242000 -37.062 14.2006 8.06911 14.2006 17.3881 -24.9684 8.06911 -24.9684 -7.3467 GPRESSAVG: 45242000 -35.6594 13.6494 8.42039 14.6979 18.8236 -25.4319 8.47443 -23.8525 -8.15277 TIMING: 45242000 CPU: 63448.3, 0.00975609/step Wall: 63448.3, 0.00975609/step, 12.8943 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45242000 1878.2935 10407.7063 6856.1837 90.4850 -81145.2494 531.6413 0.0000 0.0000 24553.9901 -36826.9496 312.0353 -61380.9397 -36649.1885 310.7637 -306.2101 -323.0510 350821.1965 -9.0069 -8.3295 PRESSURE: 45242500 -132.343 -159.236 -263.618 -159.236 65.5241 65.0243 -263.618 65.0243 38.7426 GPRESSURE: 45242500 -67.7257 -168.11 -250.056 -127.971 151.023 93.484 -227.018 47.2799 -46.587 PRESSAVG: 45242500 -107.749 22.0442 -21.3439 22.0442 77.7691 -64.571 -21.3439 -64.571 -8.23324 GPRESSAVG: 45242500 -108.306 20.296 -24.239 24.079 80.8865 -64.3046 -20.2734 -65.2432 -7.65785 TIMING: 45242500 CPU: 63453.1, 0.00975916/step Wall: 63453.1, 0.00975916/step, 12.897 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45242500 1933.3554 10459.4863 6900.8532 73.6081 -81479.0690 717.3986 0.0000 0.0000 24439.4301 -36954.9373 310.5795 -61394.3674 -36769.3704 310.6868 -9.3587 12.2369 350102.5547 -12.7376 -11.6924 LDB: ============= START OF LOAD BALANCING ============== 63455.3 LDB: ============== END OF LOAD BALANCING =============== 63455.3 LDB: =============== DONE WITH MIGRATION ================ 63455.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63455.7 LDB: Largest compute 2527 load 0.045389 is 13.7% of average load 0.330840 LDB: Average compute 0.012453 is 3.8% of average load 0.330840 LDB: TIME 63455.7 LOAD: AVG 0.33084 MAX 0.353639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63455.7 LOAD: AVG 0.33084 MAX 0.353639 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63455.7 LOAD: AVG 0.33084 MAX 0.350514 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63455.7 LDB: =============== DONE WITH MIGRATION ================ 63455.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45243000 -485.719 207.281 4.93521 207.281 -565.765 118.556 4.93521 118.556 -435.744 GPRESSURE: 45243000 -437.559 39.6432 32.3873 316.121 -544.607 91.3615 -12.2753 97.7896 -452.529 PRESSAVG: 45243000 -0.0466832 32.1213 36.6064 32.1213 35.2427 -20.4894 36.6064 -20.4894 -7.22888 GPRESSAVG: 45243000 -1.13817 32.2778 38.136 31.5118 34.7874 -22.2437 36.3159 -20.8357 -7.02946 TIMING: 45243000 CPU: 63458, 0.00972444/step Wall: 63458, 0.00972444/step, 12.8498 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45243000 1938.3661 10564.4094 6903.7970 92.1955 -81242.4583 445.6832 0.0000 0.0000 24540.1227 -36757.8843 311.8591 -61298.0070 -36576.0054 310.6943 -495.7426 -478.2316 351884.9306 9.3224 8.8733 PRESSURE: 45243500 -376.289 2.53362 390.469 2.53362 -279.063 147.779 390.469 147.779 138.48 GPRESSURE: 45243500 -377.457 117.859 413.051 -9.38717 -73.9928 401.341 482.653 117.39 36.3073 PRESSAVG: 45243500 -9.14484 38.7615 2.34924 38.7615 32.8571 17.7782 2.34924 17.7782 5.44863 GPRESSAVG: 45243500 -9.64125 39.4359 4.15601 39.141 33.4214 18.0337 1.99741 18.0447 5.03859 TIMING: 45243500 CPU: 63462.8, 0.00963676/step Wall: 63462.8, 0.00963676/step, 12.7326 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45243500 1904.9992 10423.0563 6908.8515 92.9708 -81190.9770 552.3368 0.0000 0.0000 24357.4377 -36951.3246 309.5375 -61308.7623 -36772.1005 310.9605 -172.2907 -138.3807 350855.2144 9.7203 9.6062 PRESSURE: 45244000 1.33818 25.4779 63.5388 25.4779 117.837 -66.9405 63.5388 -66.9405 -213.174 GPRESSURE: 45244000 25.6778 -60.18 44.6064 35.31 109.264 -116.849 17.8862 -45.6238 -140.256 PRESSAVG: 45244000 -9.9774 57.3328 7.53561 57.3328 21.5675 51.8215 7.53561 51.8215 -21.2014 GPRESSAVG: 45244000 -10.6995 56.4331 7.09289 57.071 20.0433 53.5779 8.90503 50.731 -19.3617 TIMING: 45244000 CPU: 63467.7, 0.00976156/step Wall: 63467.7, 0.00976156/step, 12.8961 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45244000 1921.3306 10389.2442 6885.2945 86.0541 -81251.5234 522.4397 0.0000 0.0000 24194.4804 -37252.6799 307.4666 -61447.1603 -37075.1833 308.9673 -31.3328 -1.7716 350762.0860 -3.2038 -3.3393 LDB: ============= START OF LOAD BALANCING ============== 63470.9 LDB: ============== END OF LOAD BALANCING =============== 63470.9 LDB: =============== DONE WITH MIGRATION ================ 63470.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63471.3 LDB: Largest compute 98 load 0.042731 is 12.9% of average load 0.330238 LDB: Average compute 0.012437 is 3.8% of average load 0.330238 LDB: TIME 63471.3 LOAD: AVG 0.330238 MAX 0.355897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63471.3 LOAD: AVG 0.330238 MAX 0.355897 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63471.3 LOAD: AVG 0.330238 MAX 0.34976 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63471.3 LDB: =============== DONE WITH MIGRATION ================ 63471.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45244500 122.348 266.086 29.5946 266.086 105.856 425.577 29.5946 425.577 741.717 GPRESSURE: 45244500 179.32 237.818 -168.478 145.795 192.79 570.104 104.178 358.215 695.803 PRESSAVG: 45244500 -51.5708 25.8427 -13.504 25.8427 51.9051 12.4378 -13.504 12.4378 2.91007 GPRESSAVG: 45244500 -50.0181 24.2157 -15.7285 24.5982 51.5397 13.1792 -13.1069 13.4704 1.82271 TIMING: 45244500 CPU: 63472.6, 0.00974826/step Wall: 63472.6, 0.00974826/step, 12.8772 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45244500 1861.7199 10279.7777 6924.5492 84.1763 -81335.1650 656.5983 0.0000 0.0000 24505.4438 -37022.8997 311.4184 -61528.3436 -36829.9520 309.6375 323.3066 355.9709 350030.4363 1.0815 1.1148 WRITING COORDINATES TO DCD FILE AT STEP 45245000 WRITING COORDINATES TO RESTART FILE AT STEP 45245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45245000 -81.8775 -317.391 -76.511 -317.391 -450.49 120.986 -76.511 120.986 183.77 GPRESSURE: 45245000 64.2963 -113.167 -156.976 -233.121 -403.371 170.949 -36.048 282.746 43.3767 PRESSAVG: 45245000 -48.6991 -3.96504 3.94733 -3.96504 42.9711 -12.6995 3.94733 -12.6995 -0.748073 GPRESSAVG: 45245000 -48.5085 -5.10082 3.84387 -4.65206 42.129 -14.6613 4.89447 -11.556 1.0906 TIMING: 45245000 CPU: 63477.4, 0.00971497/step Wall: 63477.4, 0.00971497/step, 12.8319 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45245000 1900.9307 10522.6537 6917.6279 90.4812 -81147.7529 483.2127 0.0000 0.0000 24173.7018 -37059.1449 307.2025 -61232.8466 -36887.3006 309.7183 -116.1992 -98.5659 349313.3283 -2.1587 -1.7630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45245000 WRITING VELOCITIES TO RESTART FILE AT STEP 45245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45245500 264.3 -55.9695 -45.7632 -55.9695 123.225 -333.709 -45.7632 -333.709 -40.5696 GPRESSURE: 45245500 345.179 -131.084 -173.066 112.143 83.4617 -278.438 249.2 -317.142 -39.4521 PRESSAVG: 45245500 20.2777 18.5239 7.27786 18.5239 -0.159847 19.0083 7.27786 19.0083 37.7557 GPRESSAVG: 45245500 21.8761 16.2914 7.44829 18.0376 0.168326 20.1407 7.91111 17.5199 35.1953 TIMING: 45245500 CPU: 63482.3, 0.00964846/step Wall: 63482.3, 0.00964846/step, 12.7427 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45245500 1917.4864 10353.8156 6898.7575 86.9484 -81258.3109 542.5533 0.0000 0.0000 24426.9988 -37031.7510 310.4215 -61458.7498 -36862.5213 310.1272 115.6519 129.7294 350560.0278 19.2912 19.0799 LDB: ============= START OF LOAD BALANCING ============== 63486.4 LDB: ============== END OF LOAD BALANCING =============== 63486.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63486.4 LDB: ============= START OF LOAD BALANCING ============== 63486.8 LDB: Largest compute 2466 load 0.043064 is 13.0% of average load 0.330250 LDB: Average compute 0.012492 is 3.8% of average load 0.330250 LDB: TIME 63486.8 LOAD: AVG 0.33025 MAX 0.357131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63486.8 LOAD: AVG 0.33025 MAX 0.357131 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63486.8 LOAD: AVG 0.33025 MAX 0.348359 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63486.8 LDB: =============== DONE WITH MIGRATION ================ 63486.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45246000 -6.44543 -262.936 -0.66422 -262.936 348.861 -146.357 -0.66422 -146.357 403.55 GPRESSURE: 45246000 122.705 -279.823 -8.62612 -64.7652 329.43 -90.0298 -78.2784 -157.987 364.885 PRESSAVG: 45246000 -38.4947 39.0577 21.9459 39.0577 49.7995 3.25411 21.9459 3.25411 17.699 GPRESSAVG: 45246000 -36.8011 39.4697 20.353 38.4352 50.5055 1.95468 20.4213 1.83844 16.6592 TIMING: 45246000 CPU: 63487.1, 0.00961599/step Wall: 63487.1, 0.00961599/step, 12.6984 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45246000 1868.2357 10249.5996 6911.6206 85.5050 -80983.5607 409.5349 0.0000 0.0000 24471.8853 -36987.1796 310.9919 -61459.0649 -36807.3991 310.6581 248.6552 272.3403 349925.8921 9.6679 10.1212 PRESSURE: 45246500 -460.032 -69.4631 -234.136 -69.4631 -50.5108 84.302 -234.136 84.302 -132.173 GPRESSURE: 45246500 -229.19 -247.575 -202.868 -69.9955 -54.8167 -30.89 -57.7818 154.119 -190.617 PRESSAVG: 45246500 -27.7913 0.641346 -33.3683 0.641346 1.37445 -1.90328 -33.3683 -1.90328 -29.1735 GPRESSAVG: 45246500 -27.9674 3.83564 -31.6378 -0.419332 1.30716 -0.0329133 -32.6151 -2.91348 -29.0717 TIMING: 45246500 CPU: 63491.8, 0.00951465/step Wall: 63491.8, 0.00951465/step, 12.5633 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45246500 1968.9589 10450.8368 6869.6728 87.0261 -81043.5411 427.6162 0.0000 0.0000 24236.4074 -37003.0229 307.9994 -61239.4303 -36835.0881 309.5325 -214.2384 -158.2077 350768.4768 -18.5301 -18.5773 PRESSURE: 45247000 -157.865 -163.984 -35.0676 -163.984 296.864 -21.3039 -35.0676 -21.3039 -98.2082 GPRESSURE: 45247000 -263.344 -127.738 -78.3721 -8.37339 416.394 -58.1147 -114.6 141.58 22.4958 PRESSAVG: 45247000 -16.814 -15.5355 50.4619 -15.5355 26.2515 44.2924 50.4619 44.2924 14.0532 GPRESSAVG: 45247000 -16.655 -17.8424 51.7918 -15.5314 28.4186 42.4106 48.4587 43.1969 13.7839 TIMING: 45247000 CPU: 63496.7, 0.00967625/step Wall: 63496.7, 0.00967625/step, 12.7753 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45247000 1874.7498 10369.6220 6856.7157 77.8633 -81333.5642 475.8394 0.0000 0.0000 24373.2340 -37305.5399 309.7382 -61678.7739 -37132.4717 309.0733 13.5967 58.5155 349410.2011 7.8302 8.5158 LDB: ============= START OF LOAD BALANCING ============== 63501.7 LDB: ============== END OF LOAD BALANCING =============== 63501.7 LDB: =============== DONE WITH MIGRATION ================ 63501.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63502.1 LDB: Largest compute 139 load 0.045528 is 13.7% of average load 0.331145 LDB: Average compute 0.012506 is 3.8% of average load 0.331145 LDB: TIME 63502.1 LOAD: AVG 0.331145 MAX 0.352749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63502.1 LOAD: AVG 0.331145 MAX 0.352749 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63502.1 LOAD: AVG 0.331145 MAX 0.350831 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63502.1 LDB: =============== DONE WITH MIGRATION ================ 63502.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45247500 105.03 180.808 -215.468 180.808 -262.471 127.399 -215.468 127.399 120.122 GPRESSURE: 45247500 30.9241 127.114 -154.379 178.475 -208.325 64.8201 -105.532 12.5877 125.021 PRESSAVG: 45247500 43.9653 12.1088 89.1193 12.1088 44.2295 -3.43711 89.1193 -3.43711 2.78142 GPRESSAVG: 45247500 44.7584 9.30785 88.2216 12.5794 45.479 -3.77342 90.6846 -3.65279 1.52733 TIMING: 45247500 CPU: 63501.5, 0.00967624/step Wall: 63501.5, 0.00967624/step, 12.774 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45247500 1867.4625 10375.4599 6897.0110 88.8431 -81644.4979 720.8994 0.0000 0.0000 24260.2646 -37434.5574 308.3026 -61694.8220 -37275.8593 309.1626 -12.4396 -17.4600 349915.5641 30.3254 30.5882 PRESSURE: 45248000 425.696 274.078 155.426 274.078 309.604 -268.643 155.426 -268.643 204.06 GPRESSURE: 45248000 415.141 281.529 56.6365 228.052 360.786 -212.4 175.472 -366.305 153.115 PRESSAVG: 45248000 -80.0482 57.8615 -18.8947 57.8615 79.8812 -30.7691 -18.8947 -30.7691 0.248663 GPRESSAVG: 45248000 -80.8021 57.0897 -20.5208 55.6263 79.8301 -29.0716 -21.341 -29.574 0.793318 TIMING: 45248000 CPU: 63506.3, 0.00966005/step Wall: 63506.3, 0.00966005/step, 12.7513 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45248000 1871.7095 10397.4709 6907.3771 94.0531 -81612.8170 786.2590 0.0000 0.0000 24398.3828 -37157.5646 310.0578 -61555.9474 -36984.6436 309.0537 313.1200 309.6806 349799.8186 0.0272 -0.0596 PRESSURE: 45248500 146.061 -34.0602 83.2179 -34.0602 122.558 138.256 83.2179 138.256 20.7631 GPRESSURE: 45248500 115.204 32.5198 112.584 -13.748 108.913 64.1088 -43.6324 35.53 97.6919 PRESSAVG: 45248500 -7.39459 79.3304 4.80407 79.3304 46.2163 -12.2251 4.80407 -12.2251 0.834094 GPRESSAVG: 45248500 -8.48512 78.5305 3.93332 80.1016 46.8966 -12.7704 6.75095 -14.6813 0.286116 TIMING: 45248500 CPU: 63511.2, 0.00967781/step Wall: 63511.2, 0.00967781/step, 12.7734 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45248500 1924.1521 10454.5156 6885.5778 87.3503 -81599.9446 758.1627 0.0000 0.0000 24185.0357 -37305.1504 307.3466 -61490.1861 -37125.2080 308.8587 96.4607 107.2695 349961.4296 13.2186 12.8992 LDB: ============= START OF LOAD BALANCING ============== 63517.2 LDB: ============== END OF LOAD BALANCING =============== 63517.2 LDB: =============== DONE WITH MIGRATION ================ 63517.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63517.6 LDB: Largest compute 2527 load 0.046252 is 14.0% of average load 0.330550 LDB: Average compute 0.012433 is 3.8% of average load 0.330550 LDB: TIME 63517.6 LOAD: AVG 0.33055 MAX 0.35491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63517.6 LOAD: AVG 0.33055 MAX 0.35491 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63517.6 LOAD: AVG 0.33055 MAX 0.34949 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63517.6 LDB: =============== DONE WITH MIGRATION ================ 63517.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45249000 -184.642 13.8025 211.517 13.8025 343.645 299.385 211.517 299.385 -199.939 GPRESSURE: 45249000 -120.673 142.174 269.444 69.597 188.393 437.573 234.812 55.0235 -57.4715 PRESSAVG: 45249000 -33.7954 54.5674 33.2545 54.5674 38.8887 42.9692 33.2545 42.9692 41.2045 GPRESSAVG: 45249000 -35.1575 53.6201 32.733 53.6592 38.8299 40.0159 32.8689 44.714 40.6841 TIMING: 45249000 CPU: 63516, 0.0097343/step Wall: 63516, 0.0097343/step, 12.8466 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45249000 1926.8086 10330.2208 6901.9863 99.5638 -81608.1081 734.3402 0.0000 0.0000 24411.4742 -37203.7142 310.2242 -61615.1885 -37026.0406 309.1049 -13.6454 3.4162 349803.7503 15.4326 14.7855 PRESSURE: 45249500 316.227 -58.8019 -2.45897 -58.8019 -21.023 28.2163 -2.45897 28.2163 -677.679 GPRESSURE: 45249500 262.643 -39.3807 -188.883 1.69352 -8.1151 -168.756 65.5383 23.0928 -567.856 PRESSAVG: 45249500 -20.6438 10.9557 34.2677 10.9557 55.1632 45.7216 34.2677 45.7216 -6.25473 GPRESSAVG: 45249500 -20.8842 11.9696 33.2788 12.0589 55.9593 45.371 35.9679 47.3663 -5.99382 TIMING: 45249500 CPU: 63520.9, 0.0097152/step Wall: 63520.9, 0.0097152/step, 12.82 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45249500 1956.5842 10536.7890 6930.5809 86.9123 -81466.4231 685.1135 0.0000 0.0000 24256.6090 -37013.8341 308.2561 -61270.4431 -36841.4536 309.7472 -127.4917 -104.4429 349914.2390 9.4216 9.6938 WRITING COORDINATES TO DCD FILE AT STEP 45250000 WRITING COORDINATES TO RESTART FILE AT STEP 45250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45250000 -154.614 112.715 47.7942 112.715 -249.926 148.1 47.7942 148.1 -47.6839 GPRESSURE: 45250000 -290.539 210.012 -19.3582 -12.2195 -162.427 63.8361 -116.664 -223.704 52.3336 PRESSAVG: 45250000 -48.7318 68.1942 23.5554 68.1942 3.42867 22.1691 23.5554 22.1691 -7.08 GPRESSAVG: 45250000 -50.9085 68.0498 23.5471 67.7608 3.81681 24.0709 25.2999 19.6168 -5.29415 TIMING: 45250000 CPU: 63525.8, 0.00971741/step Wall: 63525.8, 0.00971741/step, 12.8216 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45250000 1917.6154 10519.4366 6841.4942 89.8500 -81126.3988 449.3610 0.0000 0.0000 24338.3182 -36970.3233 309.2945 -61308.6415 -36795.0739 310.4487 -150.7415 -133.5441 349104.7931 -17.4611 -17.4620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45250000 PRESSURE: 45250500 88.9667 -26.2681 302.775 -26.2681 563.977 -33.9377 302.775 -33.9377 305.85 GPRESSURE: 45250500 184.884 -135.175 328.861 -71.4314 510.839 18.5715 122.038 -38.3246 346.318 PRESSAVG: 45250500 -47.8274 36.0581 48.8487 36.0581 66.6014 -14.716 48.8487 -14.716 5.43864 GPRESSAVG: 45250500 -47.2452 38.8324 47.7036 35.4863 64.2083 -15.8152 48.7975 -13.4617 5.65253 TIMING: 45250500 CPU: 63530.6, 0.00976645/step Wall: 63530.6, 0.00976645/step, 12.8849 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45250500 1887.8148 10511.0541 6859.9543 80.0197 -81470.8514 573.9461 0.0000 0.0000 24479.8757 -37078.1865 311.0934 -61558.0622 -36895.7698 309.8009 319.5978 347.3470 349705.1319 8.0709 7.5385 LDB: ============= START OF LOAD BALANCING ============== 63532.8 LDB: ============== END OF LOAD BALANCING =============== 63532.8 LDB: =============== DONE WITH MIGRATION ================ 63532.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63533.2 LDB: Largest compute 2522 load 0.042145 is 12.8% of average load 0.329504 LDB: Average compute 0.012418 is 3.8% of average load 0.329504 LDB: TIME 63533.2 LOAD: AVG 0.329504 MAX 0.35204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63533.2 LOAD: AVG 0.329504 MAX 0.35204 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63533.2 LOAD: AVG 0.329504 MAX 0.348527 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63533.2 LDB: =============== DONE WITH MIGRATION ================ 63533.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45251000 -214.519 -7.22077 188.59 -7.22077 -144.991 -170.922 188.59 -170.922 321.318 GPRESSURE: 45251000 -150.951 -21.6641 54.5512 -86.3103 -171.091 -156.057 199.558 -11.6894 361.891 PRESSAVG: 45251000 -19.6093 18.2431 29.4904 18.2431 -41.8442 -33.7655 29.4904 -33.7655 -2.15024 GPRESSAVG: 45251000 -19.1217 19.253 32.6374 19.9377 -41.9438 -33.8209 29.6426 -33.309 -2.2217 TIMING: 45251000 CPU: 63535.5, 0.00979336/step Wall: 63535.5, 0.00979336/step, 12.9191 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45251000 1903.7850 10396.4465 6914.2702 93.2146 -81405.6335 542.0948 0.0000 0.0000 24453.7015 -37102.1208 310.7608 -61555.8223 -36909.8300 310.3766 -12.7306 13.2832 350084.5421 -21.2012 -21.0957 PRESSURE: 45251500 -158.123 115.082 -64.2173 115.082 1053.7 268.766 -64.2173 268.766 -215.585 GPRESSURE: 45251500 23.4771 78.4935 -54.1513 58.2855 890.968 231.695 -138.874 165.946 -214.457 PRESSAVG: 45251500 -48.0919 37.3199 -15.6312 37.3199 35.3554 -30.166 -15.6312 -30.166 21.2816 GPRESSAVG: 45251500 -47.7136 36.3282 -14.8896 35.9214 34.7926 -30.8137 -15.1538 -30.1074 20.3465 TIMING: 45251500 CPU: 63540.4, 0.00963479/step Wall: 63540.4, 0.00963479/step, 12.7086 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45251500 1928.4093 10515.6195 6856.4283 88.6935 -81279.3114 714.9878 0.0000 0.0000 24327.4448 -36847.7281 309.1563 -61175.1729 -36679.5404 310.6593 226.6635 233.3293 350826.0998 2.8483 2.4752 PRESSURE: 45252000 317.846 111.418 -13.8486 111.418 500.336 231.852 -13.8486 231.852 621.67 GPRESSURE: 45252000 392.879 71.4094 10.3736 60.0441 555.189 177.603 -53.3655 171.296 534.471 PRESSAVG: 45252000 -57.0847 -1.62618 47.8671 -1.62618 30.5733 38.5977 47.8671 38.5977 -9.46849 GPRESSAVG: 45252000 -56.4847 -1.2203 48.904 0.0509697 32.1212 40.0187 49.1024 38.9745 -9.12224 TIMING: 45252000 CPU: 63545.2, 0.00961483/step Wall: 63545.2, 0.00961483/step, 12.6809 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45252000 1855.5146 10515.6591 6892.9061 91.1921 -81668.6788 687.2259 0.0000 0.0000 24622.3808 -37003.8001 312.9044 -61626.1809 -36823.4179 310.7862 479.9503 494.1797 349545.4984 -11.9933 -11.1619 LDB: ============= START OF LOAD BALANCING ============== 63548.3 LDB: ============== END OF LOAD BALANCING =============== 63548.3 LDB: =============== DONE WITH MIGRATION ================ 63548.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63548.7 LDB: Largest compute 2527 load 0.042161 is 12.8% of average load 0.330105 LDB: Average compute 0.012471 is 3.8% of average load 0.330105 LDB: TIME 63548.7 LOAD: AVG 0.330105 MAX 0.355138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63548.7 LOAD: AVG 0.330105 MAX 0.355138 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63548.7 LOAD: AVG 0.330105 MAX 0.349577 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63548.7 LDB: =============== DONE WITH MIGRATION ================ 63548.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45252500 304.618 117.802 234.827 117.802 481.747 -189.753 234.827 -189.753 578.373 GPRESSURE: 45252500 361.494 156.103 206.869 66.795 485.559 -138.086 150.258 -112.7 542.473 PRESSAVG: 45252500 -13.441 -29.593 -3.2986 -29.593 40.3142 5.2423 -3.2986 5.2423 34.1927 GPRESSAVG: 45252500 -14.2077 -30.1601 -2.13281 -29.0825 40.9791 4.02074 -2.4641 7.11184 34.657 TIMING: 45252500 CPU: 63550, 0.0096372/step Wall: 63550, 0.0096372/step, 12.7091 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45252500 1923.9325 10515.3682 6891.8150 90.4121 -81716.8510 848.9863 0.0000 0.0000 24424.8455 -37021.4913 310.3941 -61446.3369 -36842.8384 310.7356 454.9128 463.1753 348584.5240 20.3553 20.4761 PRESSURE: 45253000 106.919 40.2147 -280.334 40.2147 79.3177 -76.1535 -280.334 -76.1535 -193.819 GPRESSURE: 45253000 154.281 26.1636 -184.143 -64.9382 136.568 -71.155 -306.376 -104.468 -268.323 PRESSAVG: 45253000 -99.9115 10.5862 35.8815 10.5862 92.7759 -13.8238 35.8815 -13.8238 -22.0308 GPRESSAVG: 45253000 -100.146 9.07673 36.0686 8.19055 93.1587 -13.4513 36.3992 -11.5172 -21.1523 TIMING: 45253000 CPU: 63554.8, 0.00967932/step Wall: 63554.8, 0.00967932/step, 12.7633 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45253000 1984.1570 10506.6776 6895.4279 94.1491 -81602.6049 605.6012 0.0000 0.0000 24367.2657 -37149.3264 309.6624 -61516.5921 -36973.9593 310.7248 -2.5275 7.5086 349623.9609 -9.7221 -9.3797 PRESSURE: 45253500 250.962 -146.51 -236.715 -146.51 291.306 -142.245 -236.715 -142.245 -486.458 GPRESSURE: 45253500 335.12 -262.471 -120.992 -180.72 114.855 -96.3091 -254.528 -39.5977 -330.816 PRESSAVG: 45253500 -38.3268 61.4697 19.6765 61.4697 37.0118 8.84212 19.6765 8.84212 -20.4312 GPRESSAVG: 45253500 -36.5815 64.4502 18.4953 62.1366 34.65 10.4755 19.4306 7.59544 -20.7999 TIMING: 45253500 CPU: 63559.7, 0.00967495/step Wall: 63559.7, 0.00967495/step, 12.7562 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45253500 1921.3079 10388.5289 6854.1651 93.8691 -81515.9032 554.2932 0.0000 0.0000 24326.4426 -37377.2964 309.1436 -61703.7390 -37211.4094 308.8823 18.6033 39.7199 349519.5579 -7.2487 -7.5771 LDB: ============= START OF LOAD BALANCING ============== 63563.8 LDB: ============== END OF LOAD BALANCING =============== 63563.8 LDB: =============== DONE WITH MIGRATION ================ 63563.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63564.2 LDB: Largest compute 139 load 0.045320 is 13.6% of average load 0.333186 LDB: Average compute 0.012504 is 3.8% of average load 0.333186 LDB: TIME 63564.2 LOAD: AVG 0.333186 MAX 0.357767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63564.2 LOAD: AVG 0.333186 MAX 0.357767 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63564.2 LOAD: AVG 0.333186 MAX 0.35261 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63564.2 LDB: =============== DONE WITH MIGRATION ================ 63564.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45254000 -623.453 -67.5452 237.353 -67.5452 -344.251 75.369 237.353 75.369 66.9404 GPRESSURE: 45254000 -492.343 -53.2621 21.897 13.1002 -303.534 180.11 198.979 55.1837 -90.0017 PRESSAVG: 45254000 -57.7967 19.8326 -11.2514 19.8326 61.182 -4.20397 -11.2514 -4.20397 2.07776 GPRESSAVG: 45254000 -57.313 20.9312 -12.5754 18.4614 58.6012 -3.53236 -11.1274 -4.46744 2.22503 TIMING: 45254000 CPU: 63564.5, 0.00976222/step Wall: 63564.5, 0.00976222/step, 12.8699 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45254000 1896.9099 10491.5463 6873.2724 83.5233 -81855.2940 641.6295 0.0000 0.0000 24412.7186 -37455.6939 310.2400 -61868.4125 -37272.5958 308.9026 -300.2546 -295.2929 348535.2468 1.8210 1.1711 PRESSURE: 45254500 -124.123 0.604861 -107.657 0.604861 -23.6324 233.509 -107.657 233.509 -105.817 GPRESSURE: 45254500 -67.0264 189.48 -278.38 199.881 151.139 272.611 -51.6624 227.501 -303.693 PRESSAVG: 45254500 -27.7475 39.5128 33.5263 39.5128 66.1148 24.4255 33.5263 24.4255 3.02994 GPRESSAVG: 45254500 -26.9604 38.4681 34.3493 40.4057 65.9271 22.756 34.382 22.9458 2.5166 TIMING: 45254500 CPU: 63569.4, 0.00973163/step Wall: 63569.4, 0.00973163/step, 12.8282 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45254500 1926.5071 10465.4902 6859.0473 96.5166 -81585.9644 689.1613 0.0000 0.0000 24507.3078 -37041.9340 311.4421 -61549.2418 -36870.9889 309.8544 -84.5243 -73.1937 349055.6881 13.7991 13.8278 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 67.5227 519.691 153.795 519.691 178.568 143.05 153.795 143.05 340.226 GPRESSURE: 45255000 -23.3965 606.037 214.542 573.928 316.76 81.445 301.261 195.682 318.31 PRESSAVG: 45255000 -92.3235 53.1962 -27.1381 53.1962 43.6652 71.7498 -27.1381 71.7498 11.8027 GPRESSAVG: 45255000 -90.8494 55.6947 -27.6379 53.3127 43.0986 71.9561 -26.6328 73.837 12.5127 TIMING: 45255000 CPU: 63574.3, 0.00981483/step Wall: 63574.3, 0.00981483/step, 12.9365 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45255000 1900.2831 10301.3809 6908.0344 80.7444 -81470.1524 639.8510 0.0000 0.0000 24529.0838 -37110.7747 311.7188 -61639.8585 -36937.3059 309.1824 195.4388 203.8913 349670.1061 -12.2852 -11.7460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45255000 LDB: ============= START OF LOAD BALANCING ============== 63579.4 LDB: ============== END OF LOAD BALANCING =============== 63579.4 LDB: =============== DONE WITH MIGRATION ================ 63579.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63579.8 LDB: Largest compute 2613 load 0.044401 is 13.5% of average load 0.329376 LDB: Average compute 0.012433 is 3.8% of average load 0.329376 LDB: TIME 63579.8 LOAD: AVG 0.329376 MAX 0.363441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63579.8 LOAD: AVG 0.329376 MAX 0.363441 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63579.8 LOAD: AVG 0.329376 MAX 0.348758 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63579.8 LDB: =============== DONE WITH MIGRATION ================ 63579.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45255500 -320.921 52.3369 0.778697 52.3369 -165.906 -91.5912 0.778697 -91.5912 -320.174 GPRESSURE: 45255500 -238.339 336.112 58.2923 90.7865 -191.918 -73.9057 62.6188 -37.4612 -262.167 PRESSAVG: 45255500 -35.1227 52.3641 51.6853 52.3641 50.0357 -3.85396 51.6853 -3.85396 17.7347 GPRESSAVG: 45255500 -33.748 51.2319 51.4464 52.6458 51.0797 -6.96491 53.3416 -5.46566 19.2229 TIMING: 45255500 CPU: 63579.2, 0.00973956/step Wall: 63579.2, 0.00973956/step, 12.8359 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45255500 1915.7996 10396.4902 6851.1221 83.5537 -81263.1861 585.1255 0.0000 0.0000 24446.6714 -36984.4236 310.6715 -61431.0950 -36802.1565 310.0790 -269.0004 -230.8076 351971.6847 10.8826 12.1849 PRESSURE: 45256000 -323.781 316.116 185.587 316.116 -410.029 28.2652 185.587 28.2652 -137.964 GPRESSURE: 45256000 -406.36 332.746 157.054 302.873 -331.016 37.106 221.759 -103.736 -89.3296 PRESSAVG: 45256000 -60.498 20.2882 60.6042 20.2882 26.6802 -5.82318 60.6042 -5.82318 0.0689349 GPRESSAVG: 45256000 -62.5919 20.2693 60.4623 19.7442 28.6946 -3.80368 61.7437 -5.46214 0.546109 TIMING: 45256000 CPU: 63584, 0.00962873/step Wall: 63584, 0.00962873/step, 12.6885 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45256000 1908.1318 10488.6988 6880.7631 91.0117 -81341.2038 634.7606 0.0000 0.0000 24305.6181 -37032.2197 308.8790 -61337.8378 -36862.0451 311.1806 -290.5913 -275.5686 350342.8335 -11.2496 -11.1171 PRESSURE: 45256500 -152.997 -336.248 23.7184 -336.248 -168.784 -164.397 23.7184 -164.397 31.068 GPRESSURE: 45256500 -111.163 -226.475 35.5118 -184.959 -83.7397 -125.244 -6.71247 -12.9562 27.6799 PRESSAVG: 45256500 -56.055 -31.0682 3.76627 -31.0682 31.9054 29.0153 3.76627 29.0153 -14.9835 GPRESSAVG: 45256500 -55.3704 -31.214 2.54666 -28.0486 31.2884 29.2368 1.97364 30.7048 -13.7814 TIMING: 45256500 CPU: 63588.8, 0.00962271/step Wall: 63588.8, 0.00962271/step, 12.6793 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45256500 1894.2734 10509.8657 6828.1388 85.7843 -81401.3786 722.0879 0.0000 0.0000 24269.3749 -37091.8536 308.4184 -61361.2285 -36913.5257 308.9884 -96.9044 -55.7409 350472.1298 -13.0444 -12.6211 LDB: ============= START OF LOAD BALANCING ============== 63594.9 LDB: ============== END OF LOAD BALANCING =============== 63594.9 LDB: =============== DONE WITH MIGRATION ================ 63594.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63595.2 LDB: Largest compute 139 load 0.045086 is 13.6% of average load 0.330761 LDB: Average compute 0.012461 is 3.8% of average load 0.330761 LDB: TIME 63595.2 LOAD: AVG 0.330761 MAX 0.355817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63595.2 LOAD: AVG 0.330761 MAX 0.355817 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63595.3 LOAD: AVG 0.330761 MAX 0.349999 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63595.3 LDB: =============== DONE WITH MIGRATION ================ 63595.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45257000 -581.189 32.4156 -174.529 32.4156 440.569 -95.5829 -174.529 -95.5829 -28.3006 GPRESSURE: 45257000 -460.004 198.936 -247.691 -49.824 354.646 -93.3226 -343.25 -38.336 7.86966 PRESSAVG: 45257000 -3.82807 29.1956 19.7151 29.1956 -18.5986 59.3885 19.7151 59.3885 -35.6122 GPRESSAVG: 45257000 -3.73039 28.3757 20.1277 28.6264 -20.2008 59.405 19.8293 57.6325 -37.127 TIMING: 45257000 CPU: 63593.6, 0.00967621/step Wall: 63593.6, 0.00967621/step, 12.7484 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45257000 1940.0511 10391.7743 6818.1277 92.3729 -81464.1629 837.7535 0.0000 0.0000 24429.4555 -36954.6280 310.4527 -61384.0835 -36769.3477 310.5243 -56.3069 -32.4963 351557.2535 -19.3463 -20.3527 PRESSURE: 45257500 -178.25 99.832 -108.774 99.832 37.2131 -117.439 -108.774 -117.439 87.7915 GPRESSURE: 45257500 -30.5161 120.816 -53.7887 77.5175 20.5439 -41.3025 -72.7083 -80.8274 11.4487 PRESSAVG: 45257500 -65.2641 -41.1756 48.3539 -41.1756 29.3721 -0.247512 48.3539 -0.247511 2.49694 GPRESSAVG: 45257500 -66.8635 -39.2572 48.6712 -42.0884 29.3448 1.46499 45.2834 0.449066 3.30163 TIMING: 45257500 CPU: 63598.5, 0.00963763/step Wall: 63598.5, 0.00963763/step, 12.6962 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45257500 1889.2449 10472.7946 6928.3353 94.0653 -81542.8884 751.6086 0.0000 0.0000 24476.7733 -36930.0662 311.0540 -61406.8395 -36745.5168 310.7533 -17.7486 0.4921 350451.4641 -11.1317 -11.4057 PRESSURE: 45258000 -51.9149 185.752 177.66 185.752 -143.008 123.166 177.66 123.166 -344.976 GPRESSURE: 45258000 -4.70239 55.3476 114.401 132.841 -253.98 188.353 187.035 14.453 -225.902 PRESSAVG: 45258000 -20.4228 45.344 -19.0291 45.344 -39.3944 -10.5813 -19.0291 -10.5813 13.3291 GPRESSAVG: 45258000 -21.0948 47.8301 -17.5235 45.9483 -38.401 -9.23502 -17.7928 -11.9386 15.9243 TIMING: 45258000 CPU: 63603.3, 0.00959641/step Wall: 63603.3, 0.00959641/step, 12.6406 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45258000 1844.5214 10535.8079 6846.3802 91.5397 -81509.0571 723.5482 0.0000 0.0000 24362.1860 -37105.0736 309.5978 -61467.2597 -36922.8742 310.8674 -179.9666 -161.5281 350196.0569 -15.4960 -14.5238 PRESSURE: 45258500 -73.0551 151.883 326.865 151.883 52.5623 61.9628 326.865 61.9628 -49.3621 GPRESSURE: 45258500 -11.2565 -0.398806 342.472 85.8494 118.391 -51.8863 321.718 31.9317 -63.7223 PRESSAVG: 45258500 29.1626 27.1743 60.4879 27.1743 -95.0765 12.1925 60.4879 12.1925 -5.07439 GPRESSAVG: 45258500 31.2424 26.7863 59.2682 27.803 -92.5696 10.5472 60.4088 11.0852 -5.26684 TIMING: 45258500 CPU: 63608.1, 0.00961112/step Wall: 63608.1, 0.00961113/step, 12.6587 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45258500 1896.5886 10512.3286 6923.7766 101.5251 -81369.7196 574.8737 0.0000 0.0000 24488.6442 -36871.9826 311.2049 -61360.6269 -36694.5089 309.9613 -23.2849 14.4708 350152.8048 -23.6628 -22.1980 LDB: ============= START OF LOAD BALANCING ============== 63610.3 LDB: ============== END OF LOAD BALANCING =============== 63610.3 LDB: =============== DONE WITH MIGRATION ================ 63610.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63610.7 LDB: Largest compute 2522 load 0.046702 is 14.1% of average load 0.331937 LDB: Average compute 0.012483 is 3.8% of average load 0.331937 LDB: TIME 63610.7 LOAD: AVG 0.331937 MAX 0.35917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63610.7 LOAD: AVG 0.331937 MAX 0.35917 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63610.7 LOAD: AVG 0.331937 MAX 0.351319 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63610.7 LDB: =============== DONE WITH MIGRATION ================ 63610.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45259000 -212.59 -94.5864 312.963 -94.5864 22.3092 38.6717 312.963 38.6717 -378.31 GPRESSURE: 45259000 -153.471 -32.7469 281.072 -163.787 -68.2557 -32.7339 248.024 21.5271 -281.763 PRESSAVG: 45259000 -2.64623 21.9093 21.2794 21.9093 10.6784 0.0381594 21.2794 0.0381595 9.42594 GPRESSAVG: 45259000 -0.616933 24.231 23.3213 24.0946 11.6947 1.94702 21.5024 -0.0586947 9.13286 TIMING: 45259000 CPU: 63612.9, 0.00970149/step Wall: 63612.9, 0.00970149/step, 12.7763 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45259000 1965.6140 10518.2774 6842.9585 90.4683 -81164.8158 478.7356 0.0000 0.0000 24502.7600 -36766.0020 311.3843 -61268.7620 -36577.9835 311.4498 -189.5303 -167.8297 349112.3115 5.8194 6.7369 PRESSURE: 45259500 449.314 49.9167 218.456 49.9167 306.95 309.358 218.456 309.358 216.879 GPRESSURE: 45259500 451.883 -90.5015 357.691 24.6005 243.733 270.433 186.714 209.392 334.052 PRESSAVG: 45259500 17.2927 54.1423 -1.87352 54.1423 -7.73697 13.9998 -1.87352 13.9998 -9.88057 GPRESSAVG: 45259500 18.8482 53.347 -1.6273 56.6904 -9.70111 12.3706 -1.25553 16.252 -8.52284 TIMING: 45259500 CPU: 63617.7, 0.00964509/step Wall: 63617.7, 0.00964509/step, 12.7007 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45259500 1897.5547 10407.4800 6918.9107 82.1082 -81539.7725 835.0056 0.0000 0.0000 24719.6197 -36679.0936 314.1401 -61398.7133 -36496.0124 311.5612 324.3808 343.2227 350886.5772 -0.1083 0.2081 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 159.982 -89.3919 -68.7071 -89.3919 472.443 -212.899 -68.7071 -212.899 -220.445 GPRESSURE: 45260000 165.068 3.59888 -219.747 -34.3441 453.704 -220.015 -55.5075 -164.956 -159.948 PRESSAVG: 45260000 -14.3654 15.8768 -1.05273 15.8768 53.4631 0.095262 -1.05273 0.095262 34.9514 GPRESSAVG: 45260000 -14.4196 16.3206 -0.730499 14.3877 54.3955 0.329509 -2.05088 0.769653 36.1233 TIMING: 45260000 CPU: 63622.6, 0.00966878/step Wall: 63622.6, 0.00966878/step, 12.7306 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45260000 1911.9091 10386.9793 6918.9585 95.7797 -81465.9455 736.0424 0.0000 0.0000 24430.0741 -36986.2024 310.4606 -61416.2765 -36796.6225 310.5502 137.3265 152.9414 351098.1133 24.6830 25.3664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45260000 LDB: ============= START OF LOAD BALANCING ============== 63625.7 LDB: ============== END OF LOAD BALANCING =============== 63625.7 LDB: =============== DONE WITH MIGRATION ================ 63625.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63626.1 LDB: Largest compute 139 load 0.047002 is 14.2% of average load 0.330530 LDB: Average compute 0.012481 is 3.8% of average load 0.330530 LDB: TIME 63626.1 LOAD: AVG 0.33053 MAX 0.348783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63626.1 LOAD: AVG 0.33053 MAX 0.348783 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63626.1 LOAD: AVG 0.33053 MAX 0.348783 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63626.1 LDB: =============== DONE WITH MIGRATION ================ 63626.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45260500 -168.338 -29.849 110.833 -29.849 -8.2859 251.663 110.833 251.663 -377.733 GPRESSURE: 45260500 -164.528 -153.007 158.56 35.3811 15.9044 124.147 162.307 156.648 -380.949 PRESSAVG: 45260500 6.23239 -8.96935 19.5847 -8.96935 42.1014 54.9512 19.5847 54.9512 8.30951 GPRESSAVG: 45260500 8.33559 -9.48287 20.2907 -9.14602 40.8875 54.4025 19.3301 54.0746 8.13766 TIMING: 45260500 CPU: 63627.4, 0.0096746/step Wall: 63627.4, 0.0096746/step, 12.7369 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45260500 1873.9210 10428.2288 6937.7909 89.3123 -81537.5094 910.6790 0.0000 0.0000 24339.6524 -36957.9249 309.3115 -61297.5774 -36780.5867 310.1117 -184.7857 -176.5244 352701.6183 18.8811 19.1203 PRESSURE: 45261000 -196.001 36.5629 -28.7029 36.5629 -84.6411 23.8243 -28.7029 23.8243 94.9652 GPRESSURE: 45261000 -163.485 44.5075 -5.78857 -97.62 84.2645 83.4721 151.864 199.69 58.4879 PRESSAVG: 45261000 -47.6761 -28.9591 -88.5776 -28.9591 33.4404 -8.26031 -88.5776 -8.26031 -1.75428 GPRESSAVG: 45261000 -48.4694 -28.2823 -89.0427 -29.2159 34.0728 -9.8546 -88.3966 -7.41296 -1.21883 TIMING: 45261000 CPU: 63632.2, 0.00960339/step Wall: 63632.2, 0.00960339/step, 12.6418 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45261000 1900.2545 10470.4193 6892.1953 94.1443 -81374.9237 852.6374 0.0000 0.0000 24374.3609 -36790.9120 309.7526 -61165.2729 -36623.2763 310.1584 -61.8923 -6.9110 353187.5988 -5.3300 -5.2051 PRESSURE: 45261500 -95.6931 220.167 213.644 220.167 416.217 29.6634 213.644 29.6634 -350.153 GPRESSURE: 45261500 124.737 136.708 173.296 166.704 242.157 65.329 314.565 -141.329 -419.36 PRESSAVG: 45261500 18.4951 -18.8624 -59.2147 -18.8624 -54.2666 -50.324 -59.2147 -50.324 -23.2457 GPRESSAVG: 45261500 19.5598 -18.23 -58.5197 -19.4154 -55.8882 -50.4924 -59.0515 -49.1873 -23.7893 TIMING: 45261500 CPU: 63637, 0.00961399/step Wall: 63637, 0.00961399/step, 12.6544 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45261500 1947.3393 10474.9836 6870.4785 86.6939 -81097.2106 518.5208 0.0000 0.0000 24345.4335 -36853.7610 309.3849 -61199.1945 -36668.5541 310.5803 -9.8764 -17.4887 351743.1138 -19.6724 -20.0392 LDB: ============= START OF LOAD BALANCING ============== 63641.1 LDB: ============== END OF LOAD BALANCING =============== 63641.1 LDB: =============== DONE WITH MIGRATION ================ 63641.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63641.5 LDB: Largest compute 139 load 0.044163 is 13.4% of average load 0.330478 LDB: Average compute 0.012497 is 3.8% of average load 0.330478 LDB: TIME 63641.5 LOAD: AVG 0.330478 MAX 0.353238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63641.5 LOAD: AVG 0.330478 MAX 0.353238 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63641.5 LOAD: AVG 0.330478 MAX 0.349628 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63641.5 LDB: =============== DONE WITH MIGRATION ================ 63641.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45262000 -441.246 -127.747 150.09 -127.747 -71.6257 -218.788 150.09 -218.788 -165.736 GPRESSURE: 45262000 -353.498 -208.379 115.028 54.5034 -26.5423 -64.5959 56.8823 -471.937 -188.14 PRESSAVG: 45262000 -4.25527 -14.1637 -16.7755 -14.1637 18.2643 12.7391 -16.7755 12.7391 17.2823 GPRESSAVG: 45262000 -5.59509 -12.3236 -17.5299 -14.924 18.3 12.3831 -15.3362 12.6527 16.1335 TIMING: 45262000 CPU: 63641.9, 0.00971687/step Wall: 63641.9, 0.00971687/step, 12.7885 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45262000 1969.9934 10440.2753 6905.6147 87.7016 -81182.4094 543.7430 0.0000 0.0000 24382.3396 -36852.7419 309.8539 -61235.0814 -36672.9220 309.9156 -226.2027 -189.3934 349576.5451 10.4304 9.6128 PRESSURE: 45262500 -154.029 -107.768 -7.69154 -107.768 94.8914 -32.6869 -7.69154 -32.6869 -49.5885 GPRESSURE: 45262500 -53.7256 -139.747 -164.24 -13.9974 179.49 -119.593 -41.2996 -8.78897 -141.448 PRESSAVG: 45262500 -37.1066 -31.9867 25.2439 -31.9867 42.8983 18.3186 25.2439 18.3186 22.7654 GPRESSAVG: 45262500 -34.9 -34.6116 27.0406 -33.2976 41.5682 19.4515 26.2437 15.5224 21.9724 TIMING: 45262500 CPU: 63646.7, 0.00964621/step Wall: 63646.7, 0.00964621/step, 12.6941 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45262500 1861.0375 10411.3682 6880.2891 98.6345 -81128.5413 576.1455 0.0000 0.0000 24487.1895 -36813.8771 311.1864 -61301.0665 -36633.9498 309.9426 -36.2419 -5.2280 350086.5415 9.5190 9.5468 PRESSURE: 45263000 -539.625 -252.988 9.071 -252.988 -196.762 -118.338 9.071 -118.338 -276.978 GPRESSURE: 45263000 -458.336 -104.573 -66.2009 -245.978 -263.778 -125.37 40.9953 -30.8369 -318.223 PRESSAVG: 45263000 -81.9232 -22.343 -6.86387 -22.343 9.37553 34.831 -6.86387 34.831 -29.7558 GPRESSAVG: 45263000 -83.2456 -21.0971 -8.45458 -23.0885 9.13129 35.1185 -5.37419 35.8658 -28.4329 TIMING: 45263000 CPU: 63651.6, 0.00977193/step Wall: 63651.6, 0.00977193/step, 12.8582 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45263000 1923.4744 10519.4593 6857.3540 96.3798 -81106.5523 515.4804 0.0000 0.0000 24644.7992 -36549.6051 313.1893 -61194.4044 -36375.1509 312.9019 -337.7886 -346.7791 350899.5730 -34.1012 -34.1824 LDB: ============= START OF LOAD BALANCING ============== 63656.7 LDB: ============== END OF LOAD BALANCING =============== 63656.7 LDB: =============== DONE WITH MIGRATION ================ 63656.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63657.1 LDB: Largest compute 2522 load 0.045053 is 13.6% of average load 0.330182 LDB: Average compute 0.012451 is 3.8% of average load 0.330182 LDB: TIME 63657.1 LOAD: AVG 0.330182 MAX 0.354008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63657.1 LOAD: AVG 0.330182 MAX 0.354008 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63657.1 LOAD: AVG 0.330182 MAX 0.34955 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63657.1 LDB: =============== DONE WITH MIGRATION ================ 63657.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45263500 222.898 251.77 267.137 251.77 12.3897 -149.797 267.137 -149.797 -425.409 GPRESSURE: 45263500 170.01 139.563 326.028 101.276 33.5734 -49.7144 358.927 -81.2707 -438.143 PRESSAVG: 45263500 4.1333 -54.2074 38.6342 -54.2074 -12.3103 -16.8007 38.6342 -16.8007 3.7681 GPRESSAVG: 45263500 3.79769 -52.667 39.0274 -54.2949 -11.3062 -17.0678 37.4174 -16.3386 3.36873 TIMING: 45263500 CPU: 63656.5, 0.00977335/step Wall: 63656.5, 0.00977335/step, 12.8587 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45263500 1949.3361 10470.7242 6883.0752 93.1057 -81490.0039 746.1555 0.0000 0.0000 24439.4992 -36908.1080 310.5803 -61347.6071 -36725.9306 311.1378 -63.3737 -78.1865 350565.3817 -1.4696 -1.3799 PRESSURE: 45264000 -82.6397 -49.5481 212.532 -49.5481 -282.972 386.892 212.532 386.892 -7.99831 GPRESSURE: 45264000 -53.758 -60.9046 320.632 -115.114 -338.356 356.202 125.01 208.184 66.107 PRESSAVG: 45264000 -27.7998 41.4576 50.8673 41.4576 16.6289 56.0954 50.8673 56.0954 7.93223 GPRESSAVG: 45264000 -27.3078 38.9789 50.7163 43.4115 16.6877 57.8456 50.7773 55.2903 7.40131 TIMING: 45264000 CPU: 63661.3, 0.0096823/step Wall: 63661.3, 0.0096823/step, 12.7376 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45264000 1888.9222 10419.8271 6847.6492 92.2658 -81454.4081 627.9518 0.0000 0.0000 24482.1230 -37095.6691 311.1220 -61577.7920 -36918.9846 309.1078 -124.5367 -108.6691 349489.5217 -1.0796 -1.0729 PRESSURE: 45264500 217.758 -286.596 -68.5317 -286.596 321.194 -33.501 -68.5317 -33.501 183.518 GPRESSURE: 45264500 319.27 -255.425 -73.2673 -315.96 288.973 -88.4459 -236.838 -52.0333 214.744 PRESSAVG: 45264500 43.9465 -40.0021 42.8051 -40.0021 -8.49891 23.9452 42.8051 23.9452 16.0477 GPRESSAVG: 45264500 44.5559 -39.7095 43.0584 -42.3751 -10.5809 21.5789 43.2143 27.4887 16.5029 TIMING: 45264500 CPU: 63666.2, 0.00972158/step Wall: 63666.2, 0.00972158/step, 12.7879 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45264500 1903.3363 10445.6754 6861.8217 82.0183 -81527.9836 644.1061 0.0000 0.0000 24281.0474 -37309.9784 308.5667 -61591.0258 -37130.0738 309.8144 240.8234 274.3294 349816.9152 17.1651 16.8260 LDB: ============= START OF LOAD BALANCING ============== 63672.3 LDB: ============== END OF LOAD BALANCING =============== 63672.3 LDB: =============== DONE WITH MIGRATION ================ 63672.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63672.6 LDB: Largest compute 98 load 0.044353 is 13.4% of average load 0.330349 LDB: Average compute 0.012505 is 3.8% of average load 0.330349 LDB: TIME 63672.7 LOAD: AVG 0.330349 MAX 0.35388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63672.7 LOAD: AVG 0.330349 MAX 0.35388 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63672.7 LOAD: AVG 0.330349 MAX 0.349842 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63672.7 LDB: =============== DONE WITH MIGRATION ================ 63672.7 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 -82.8355 280.432 100.462 280.432 158.977 128.543 100.462 128.543 -152.691 GPRESSURE: 45265000 -25.1028 99.5821 188.584 248.23 121.169 117.501 138.201 76.42 -35.9039 PRESSAVG: 45265000 -26.8547 -39.671 28.2918 -39.671 11.2375 65.4261 28.2918 65.4261 14.1794 GPRESSAVG: 45265000 -27.0009 -40.4287 27.2533 -40.6724 12.5135 65.8512 29.6872 63.9512 14.8481 TIMING: 45265000 CPU: 63671.1, 0.00976718/step Wall: 63671.1, 0.00976718/step, 12.8465 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45265000 1887.7360 10455.4768 6850.7732 80.2966 -81759.4730 826.2392 0.0000 0.0000 24448.5262 -37210.4249 310.6951 -61658.9511 -37035.0945 308.4161 -25.5167 20.0540 348789.3663 -0.4793 0.1202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45265000 PRESSURE: 45265500 129.888 -18.8477 -3.96793 -18.8477 207.167 402.002 -3.96793 402.002 -335.597 GPRESSURE: 45265500 261.699 -191.255 152.491 48.912 185.121 353.832 -35.2495 346.338 -397.672 PRESSAVG: 45265500 17.9353 -1.43579 -12.0748 -1.43579 -0.501419 -1.44849 -12.0748 -1.44849 -2.41256 GPRESSAVG: 45265500 17.8047 -3.57458 -11.8318 -2.1156 -0.339346 0.259227 -11.3985 1.82174 -3.66067 TIMING: 45265500 CPU: 63675.9, 0.00972507/step Wall: 63675.9, 0.00972507/step, 12.7898 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45265500 1952.4141 10527.2958 6898.5160 88.6165 -81566.7361 696.7618 0.0000 0.0000 24367.5247 -37035.6072 309.6657 -61403.1319 -36850.9950 309.5441 0.4857 16.3828 351683.3325 5.0071 4.6016 PRESSURE: 45266000 -113.305 187.404 -261.123 187.404 -329.09 -154.513 -261.123 -154.513 134.561 GPRESSURE: 45266000 6.08947 318.405 -306.001 114.605 -456.394 -197.897 -319.566 -102.056 171.652 PRESSAVG: 45266000 -42.8392 -35.463 5.98153 -35.463 65.1534 33.9174 5.98153 33.9174 11.6942 GPRESSAVG: 45266000 -43.7102 -34.0738 5.1554 -35.1629 65.2854 34.2015 5.52543 33.0821 12.8 TIMING: 45266000 CPU: 63680.8, 0.00975968/step Wall: 63680.8, 0.00975968/step, 12.834 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45266000 1943.4303 10402.9124 6869.8445 79.8896 -81196.3840 569.5762 0.0000 0.0000 24138.7736 -37191.9573 306.7587 -61330.7309 -37015.5952 309.4960 -102.6116 -92.8842 350919.5636 11.3361 11.4584 PRESSURE: 45266500 269.137 302.386 -231.263 302.386 -442.852 512.596 -231.263 512.596 346.584 GPRESSURE: 45266500 233.902 342.443 -226.151 206.593 -424.078 470.159 -215.039 392.47 378.886 PRESSAVG: 45266500 30.2666 -32.0693 -34.1636 -32.0693 1.54757 12.5217 -34.1636 12.5217 0.00231338 GPRESSAVG: 45266500 30.9348 -31.7331 -34.5985 -33.9829 1.27456 12.6215 -33.7824 12.3868 0.290241 TIMING: 45266500 CPU: 63685.7, 0.00981928/step Wall: 63685.7, 0.00981928/step, 12.911 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45266500 1893.6888 10443.4978 6819.3957 85.5044 -81505.5242 755.0892 0.0000 0.0000 24544.3282 -36964.0203 311.9125 -61508.3484 -36795.8785 310.0202 57.6229 62.9030 350375.5483 10.6055 10.8332 LDB: ============= START OF LOAD BALANCING ============== 63687.9 LDB: ============== END OF LOAD BALANCING =============== 63687.9 LDB: =============== DONE WITH MIGRATION ================ 63687.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63688.3 LDB: Largest compute 98 load 0.044140 is 13.4% of average load 0.330407 LDB: Average compute 0.012468 is 3.8% of average load 0.330407 LDB: TIME 63688.3 LOAD: AVG 0.330407 MAX 0.351795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63688.3 LOAD: AVG 0.330407 MAX 0.351795 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63688.3 LOAD: AVG 0.330407 MAX 0.349291 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63688.3 LDB: =============== DONE WITH MIGRATION ================ 63688.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45267000 362.444 306.529 166.394 306.529 230.529 99.2263 166.394 99.2263 -235.453 GPRESSURE: 45267000 372.557 297.848 229.361 230.75 275.326 80.955 299.592 65.2869 -196.227 PRESSAVG: 45267000 -8.05468 65.6277 -15.7977 65.6277 8.47231 15.9161 -15.7977 15.9161 -3.72916 GPRESSAVG: 45267000 -9.35191 68.2637 -16.4006 68.1648 10.6355 15.1708 -15.3487 18.7472 -4.14687 TIMING: 45267000 CPU: 63690.6, 0.00982216/step Wall: 63690.6, 0.00982216/step, 12.9134 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45267000 1885.3268 10380.5617 6848.3570 87.3547 -81181.5079 695.4996 0.0000 0.0000 24324.1700 -36960.2382 309.1147 -61284.4082 -36781.0708 309.8307 119.1734 150.5523 352617.5920 -1.1038 -0.9544 PRESSURE: 45267500 253.574 -92.41 -108.879 -92.41 197.706 68.717 -108.879 68.717 -285.827 GPRESSURE: 45267500 334.28 -99.0411 -141.426 -29.6572 47.1769 46.4488 -78.2235 83.214 -185.532 PRESSAVG: 45267500 32.9272 -6.84063 11.7257 -6.84063 -5.94633 39.4495 11.7257 39.4495 -0.913092 GPRESSAVG: 45267500 30.7718 -7.42756 10.6657 -6.44919 -4.54328 40.0355 13.289 40.6195 -0.995283 TIMING: 45267500 CPU: 63695.5, 0.0097119/step Wall: 63695.5, 0.0097119/step, 12.7671 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45267500 1879.5714 10381.3504 6828.6544 79.0146 -81332.2290 662.3986 0.0000 0.0000 24415.5614 -37085.6782 310.2761 -61501.2397 -36910.9776 310.7508 55.1511 65.3084 350744.7229 8.6893 8.4111 PRESSURE: 45268000 187.593 85.9297 -49.7984 85.9297 480.243 -176.532 -49.7984 -176.532 241.428 GPRESSURE: 45268000 199.973 75.4282 -149.153 92.8048 372.59 -238.221 -80.9431 -259.757 346.241 PRESSAVG: 45268000 3.12381 15.4735 61.9275 15.4735 19.4632 -43.7752 61.9275 -43.7752 0.779953 GPRESSAVG: 45268000 3.81134 14.9865 61.9531 15.4157 19.7675 -41.8138 63.4343 -44.3822 -0.642175 TIMING: 45268000 CPU: 63700.4, 0.00976514/step Wall: 63700.4, 0.00976514/step, 12.8357 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45268000 1873.4947 10359.3391 6870.2346 88.3532 -81540.8169 789.0993 0.0000 0.0000 24400.2421 -37160.0538 310.0815 -61560.2960 -36979.7379 309.0429 303.0879 306.2682 351259.9043 7.7890 7.6456 LDB: ============= START OF LOAD BALANCING ============== 63703.5 LDB: ============== END OF LOAD BALANCING =============== 63703.5 LDB: =============== DONE WITH MIGRATION ================ 63703.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63703.9 LDB: Largest compute 98 load 0.047693 is 14.5% of average load 0.329728 LDB: Average compute 0.012447 is 3.8% of average load 0.329728 LDB: TIME 63703.9 LOAD: AVG 0.329728 MAX 0.35969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63703.9 LOAD: AVG 0.329728 MAX 0.35969 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63703.9 LOAD: AVG 0.329728 MAX 0.34882 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63703.9 LDB: =============== DONE WITH MIGRATION ================ 63703.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45268500 181.736 -23.9217 219.577 -23.9217 -9.5176 -180.678 219.577 -180.678 -235.998 GPRESSURE: 45268500 100.241 -125.171 267.002 9.54049 49.7284 -251.391 112.852 -92.5818 -191.271 PRESSAVG: 45268500 -27.0929 -70.4092 9.77657 -70.4092 -6.68843 -26.653 9.77657 -26.653 -25.9668 GPRESSAVG: 45268500 -28.2958 -69.6325 9.86285 -71.8221 -9.08948 -26.3258 10.1222 -25.2009 -23.8385 TIMING: 45268500 CPU: 63705.2, 0.00970261/step Wall: 63705.2, 0.00970261/step, 12.7522 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45268500 1857.2201 10402.3393 6834.1790 85.2911 -81601.7641 599.7370 0.0000 0.0000 24350.1929 -37472.8048 309.4454 -61822.9977 -37302.5350 308.6010 -21.2599 -13.7672 351037.4828 -19.9161 -20.4079 PRESSURE: 45269000 8.09648 -87.2262 203.76 -87.2262 -243.798 59.733 203.76 59.733 -661.346 GPRESSURE: 45269000 -50.5704 -93.8483 220.503 67.8893 -237.925 67.0398 128.298 62.1462 -525.211 PRESSAVG: 45269000 44.467 34.8057 31.3182 34.8057 -59.2321 -25.3166 31.3182 -25.3166 16.552 GPRESSAVG: 45269000 44.4882 35.7002 33.2611 34.1861 -58.1037 -24.2657 31.7999 -26.3296 13.735 TIMING: 45269000 CPU: 63710.1, 0.00975583/step Wall: 63710.1, 0.00975583/step, 12.8208 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45269000 1953.6831 10535.9046 6861.2718 95.4966 -81474.8636 752.1429 0.0000 0.0000 24393.7555 -36882.6090 309.9990 -61276.3645 -36722.2157 309.2853 -299.0159 -271.2354 352272.8500 0.5956 0.0398 PRESSURE: 45269500 -822.314 267.603 399.231 267.603 -127.007 -4.62077 399.231 -4.62077 62.4498 GPRESSURE: 45269500 -667.893 203.702 377.538 101.295 -63.0291 115.537 433.79 11.8093 -56.9893 PRESSAVG: 45269500 11.9243 9.37837 -9.82963 9.37837 -67.2284 -3.99321 -9.82963 -3.99321 -9.28456 GPRESSAVG: 45269500 11.4675 9.00275 -10.2579 11.0245 -66.8204 -4.3449 -11.7603 -4.99455 -10.5601 TIMING: 45269500 CPU: 63714.9, 0.00968064/step Wall: 63714.9, 0.00968064/step, 12.7206 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45269500 1932.8902 10406.5325 6833.5545 88.5428 -81435.7584 765.2923 0.0000 0.0000 24279.6309 -37129.3152 308.5487 -61408.9461 -36954.9731 310.0950 -295.6236 -262.6370 351965.8662 -21.5295 -21.9710 LDB: ============= START OF LOAD BALANCING ============== 63719.1 LDB: ============== END OF LOAD BALANCING =============== 63719.1 LDB: =============== DONE WITH MIGRATION ================ 63719.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63719.5 LDB: Largest compute 139 load 0.046610 is 14.1% of average load 0.329890 LDB: Average compute 0.012425 is 3.8% of average load 0.329890 LDB: TIME 63719.5 LOAD: AVG 0.32989 MAX 0.356417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63719.5 LOAD: AVG 0.32989 MAX 0.356417 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63719.5 LOAD: AVG 0.32989 MAX 0.349185 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63719.5 LDB: =============== DONE WITH MIGRATION ================ 63719.5 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 -486.142 270.93 250.329 270.93 -134.17 -96.6422 250.329 -96.6422 -187.536 GPRESSURE: 45270000 -506.441 308.175 335.006 153.21 37.6151 -47.073 71.4752 -79.4482 -303.961 PRESSAVG: 45270000 -9.45407 -29.8375 0.531773 -29.8375 7.08014 62.0275 0.531773 62.0275 -22.6738 GPRESSAVG: 45270000 -8.33373 -28.247 -0.193678 -28.6041 7.02629 61.0621 0.770278 62.5223 -23.0615 TIMING: 45270000 CPU: 63719.8, 0.00977933/step Wall: 63719.8, 0.00977933/step, 12.849 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45270000 1949.9834 10595.3910 6862.3474 99.9166 -81163.1747 491.8571 0.0000 0.0000 24155.9582 -37007.7210 306.9771 -61163.6792 -36834.9026 309.8650 -269.2828 -257.5956 351137.6892 -8.3492 -8.1230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45270000 PRESSURE: 45270500 -465.071 264.862 -196.419 264.862 -254.67 142.291 -196.419 142.291 -564.928 GPRESSURE: 45270500 -456.423 218.109 -311.879 217.113 -221.514 211.172 -77.7279 47.4605 -557.291 PRESSAVG: 45270500 -49.4109 -16.7904 1.42155 -16.7904 60.9788 55.0529 1.42155 55.0529 -36.3757 GPRESSAVG: 45270500 -49.1708 -16.0703 2.68727 -18.1789 59.2038 53.6134 4.3589 57.2228 -33.9914 TIMING: 45270500 CPU: 63724.7, 0.0097014/step Wall: 63724.7, 0.0097014/step, 12.7452 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45270500 1875.7849 10357.1172 6869.1305 99.2631 -81413.8855 591.9524 0.0000 0.0000 24529.3484 -37091.2891 311.7222 -61620.6375 -36904.2368 310.1258 -428.2232 -411.7424 350301.8293 -8.2693 -7.9861 PRESSURE: 45271000 82.3701 122.954 -257.536 122.954 62.8866 -431.888 -257.536 -431.888 94.8242 GPRESSURE: 45271000 116.454 60.7723 -260.246 90.0378 269.512 -315.19 -266.121 -308.707 -24.3504 PRESSAVG: 45271000 39.5499 66.3349 -21.3282 66.3349 4.73833 45.4524 -21.3282 45.4524 13.7519 GPRESSAVG: 45271000 40.9961 64.4498 -22.5501 65.9913 4.07573 46.4877 -22.22 45.6661 13.2893 TIMING: 45271000 CPU: 63729.5, 0.00974367/step Wall: 63729.5, 0.00974367/step, 12.7994 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45271000 1902.4878 10472.1925 6804.9801 98.7146 -81431.7805 810.7640 0.0000 0.0000 24625.7020 -36716.9395 312.9466 -61342.6415 -36531.3100 310.6871 80.0270 120.5385 351676.1897 19.3467 19.4537 LDB: ============= START OF LOAD BALANCING ============== 63734.7 LDB: ============== END OF LOAD BALANCING =============== 63734.7 LDB: =============== DONE WITH MIGRATION ================ 63734.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63735.1 LDB: Largest compute 98 load 0.044758 is 13.6% of average load 0.329433 LDB: Average compute 0.012493 is 3.8% of average load 0.329433 LDB: TIME 63735.1 LOAD: AVG 0.329433 MAX 0.357792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63735.1 LOAD: AVG 0.329433 MAX 0.357792 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63735.1 LOAD: AVG 0.329433 MAX 0.348946 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63735.1 LDB: =============== DONE WITH MIGRATION ================ 63735.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45271500 -21.5215 -323.221 -127.246 -323.221 -320.947 -254.972 -127.246 -254.972 -363.41 GPRESSURE: 45271500 57.9896 -288.286 -56.5195 -229.587 -364.238 -400.43 -126.831 -86.9946 -337.906 PRESSAVG: 45271500 44.1543 35.9922 6.5409 35.9922 37.236 33.6039 6.5409 33.6039 5.85987 GPRESSAVG: 45271500 43.4921 39.734 8.70044 37.5114 39.1427 33.0318 7.98501 34.8888 5.75267 TIMING: 45271500 CPU: 63734.4, 0.0097746/step Wall: 63734.4, 0.0097746/step, 12.8387 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45271500 1911.4842 10569.7479 6886.9612 95.6812 -81215.1631 510.8245 0.0000 0.0000 24353.2922 -36887.1719 309.4848 -61240.4641 -36705.2290 311.1662 -235.2929 -214.7181 351511.0918 29.0834 29.4625 PRESSURE: 45272000 -829.731 -292.027 36.2701 -292.027 -498.804 -89.4921 36.2701 -89.4921 -635.228 GPRESSURE: 45272000 -747.408 -108.242 71.9401 -378.432 -365.359 -72.0579 -54.1112 48.7936 -685.172 PRESSAVG: 45272000 -14.3017 16.4297 40.9985 16.4297 12.2845 -47.2509 40.9985 -47.2509 -18.9269 GPRESSAVG: 45272000 -13.551 12.6551 40.7953 17.6456 11.0305 -48.0195 40.0593 -48.3565 -19.453 TIMING: 45272000 CPU: 63739.3, 0.00972929/step Wall: 63739.3, 0.0097293/step, 12.7778 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45272000 1926.2887 10335.4712 6851.4286 88.5620 -81540.7917 668.3105 0.0000 0.0000 24462.8320 -37207.8987 310.8769 -61670.7307 -37019.7721 309.3421 -654.5876 -599.3131 351698.6536 -6.9814 -7.3245 PRESSURE: 45272500 297.477 -365.704 176.785 -365.704 483.526 -237.602 176.785 -237.602 331.964 GPRESSURE: 45272500 310.67 -283.563 194.001 -303.424 616.727 -264.236 115.487 -359.421 232.775 PRESSAVG: 45272500 -5.39349 -23.9987 25.87 -23.9987 8.91583 23.6604 25.87 23.6604 -15.4374 GPRESSAVG: 45272500 -3.64057 -20.4521 24.9225 -24.63 9.75473 23.8327 27.0842 22.0345 -16.5928 TIMING: 45272500 CPU: 63744.2, 0.00971233/step Wall: 63744.2, 0.00971233/step, 12.7542 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45272500 1923.1196 10402.6706 6851.9067 101.5247 -81314.1863 566.0501 0.0000 0.0000 24399.2025 -37069.7120 310.0682 -61468.9145 -36894.8310 310.0689 370.9891 386.7239 351620.9218 -3.9717 -3.4929 LDB: ============= START OF LOAD BALANCING ============== 63750.3 LDB: ============== END OF LOAD BALANCING =============== 63750.3 LDB: =============== DONE WITH MIGRATION ================ 63750.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63750.6 LDB: Largest compute 139 load 0.047195 is 14.3% of average load 0.329553 LDB: Average compute 0.012395 is 3.8% of average load 0.329553 LDB: TIME 63750.6 LOAD: AVG 0.329553 MAX 0.365987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63750.6 LOAD: AVG 0.329553 MAX 0.365987 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63750.6 LOAD: AVG 0.329553 MAX 0.349072 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63750.7 LDB: =============== DONE WITH MIGRATION ================ 63750.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45273000 31.1851 49.3353 254.126 49.3353 -23.1274 -170.214 254.126 -170.214 -307.016 GPRESSURE: 45273000 -13.3889 -155.527 153.936 202.248 0.363139 -197.692 107.751 52.967 -167.202 PRESSAVG: 45273000 27.3482 7.73624 -5.10984 7.73624 -86.847 -20.2153 -5.10984 -20.2153 -9.37835 GPRESSAVG: 45273000 27.1694 7.54565 -5.13047 10.6888 -85.3622 -17.9373 -6.31173 -19.4717 -11.1202 TIMING: 45273000 CPU: 63749, 0.00978299/step Wall: 63749, 0.00978299/step, 12.8456 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45273000 1948.9083 10428.6582 6873.4436 80.4697 -81764.6828 898.1541 0.0000 0.0000 24401.7210 -37133.3279 310.1002 -61535.0489 -36960.8863 309.3523 -99.6526 -60.0759 350401.3121 -22.9591 -23.1043 PRESSURE: 45273500 -29.6446 223.643 206.65 223.643 404.834 -53.1617 206.65 -53.1617 69.1478 GPRESSURE: 45273500 102.581 191.689 92.9036 194.034 387.156 -3.89506 394.213 14.6391 0.492955 PRESSAVG: 45273500 -34.1982 6.5312 -12.0189 6.5312 -3.68215 21.1735 -12.0189 21.1735 -22.1497 GPRESSAVG: 45273500 -34.0813 6.37884 -11.416 6.49678 -4.61918 21.0002 -11.3903 19.9117 -21.4138 TIMING: 45273500 CPU: 63753.9, 0.00973314/step Wall: 63753.9, 0.00973314/step, 12.7788 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45273500 1874.0831 10400.1329 6832.2848 95.1527 -81058.8426 458.9602 0.0000 0.0000 24472.9224 -36925.3064 311.0051 -61398.2288 -36742.7561 309.6786 148.1123 163.4102 351371.6827 -20.0100 -20.0381 PRESSURE: 45274000 -49.8595 -42.0504 -320.268 -42.0504 -635.899 79.3605 -320.268 79.3605 437.334 GPRESSURE: 45274000 44.4917 -16.7251 -312.676 -50.2833 -552.005 80.1244 -171.937 157.943 303.096 PRESSAVG: 45274000 10.5837 -0.772881 40.8529 -0.772881 14.4724 2.69851 40.8529 2.69851 13.5962 GPRESSAVG: 45274000 11.3679 -2.58848 41.2138 -0.72046 13.2051 3.33719 42.7205 2.80717 12.9567 TIMING: 45274000 CPU: 63758.8, 0.00978065/step Wall: 63758.8, 0.00978065/step, 12.8398 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45274000 1905.4022 10381.3695 6908.1731 88.1698 -81497.6263 684.3940 0.0000 0.0000 24335.6113 -37194.5064 309.2601 -61530.1176 -37018.6626 309.8390 -82.8081 -68.1390 350077.0284 12.8841 12.5099 PRESSURE: 45274500 -383.633 -34.8399 -85.3478 -34.8399 71.3996 160.514 -85.3478 160.514 500.725 GPRESSURE: 45274500 -402.092 -58.1553 -117.82 133.164 86.0202 81.7267 148.258 99.9389 540.004 PRESSAVG: 45274500 -56.5472 -4.83916 -11.3038 -4.83916 58.0124 33.4032 -11.3038 33.4032 -0.291205 GPRESSAVG: 45274500 -54.9002 -3.31321 -11.4141 -7.41528 57.1618 31.389 -13.3137 31.035 -0.525623 TIMING: 45274500 CPU: 63763.7, 0.0097735/step Wall: 63763.7, 0.0097735/step, 12.8291 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45274500 1916.5453 10392.1041 6839.7914 86.0554 -81317.7778 691.1932 0.0000 0.0000 24155.9434 -37236.1450 306.9769 -61392.0884 -37064.8354 309.9499 62.8307 74.6442 351304.1671 0.3913 0.5787 LDB: ============= START OF LOAD BALANCING ============== 63765.9 LDB: ============== END OF LOAD BALANCING =============== 63765.9 LDB: =============== DONE WITH MIGRATION ================ 63765.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63766.3 LDB: Largest compute 98 load 0.046842 is 14.3% of average load 0.328135 LDB: Average compute 0.012389 is 3.8% of average load 0.328135 LDB: TIME 63766.3 LOAD: AVG 0.328135 MAX 0.352266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63766.3 LOAD: AVG 0.328135 MAX 0.352266 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63766.3 LOAD: AVG 0.328135 MAX 0.347009 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63766.3 LDB: =============== DONE WITH MIGRATION ================ 63766.3 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 416.332 115.542 136.497 115.542 9.4224 -114.16 136.497 -114.16 809.954 GPRESSURE: 45275000 559.667 159.132 201.694 32.4073 -38.17 -112.247 80.3065 -110.17 754.918 PRESSAVG: 45275000 33.1284 -39.8712 44.9504 -39.8712 -47.7078 3.14219 44.9504 3.14219 17.6961 GPRESSAVG: 45275000 34.2547 -37.9132 45.4738 -37.09 -47.3908 3.99906 45.0832 5.74051 17.4051 TIMING: 45275000 CPU: 63768.6, 0.00977443/step Wall: 63768.6, 0.00977443/step, 12.8289 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45275000 1865.8110 10451.6339 6806.9477 91.6071 -81211.5511 384.8851 0.0000 0.0000 24322.2666 -37288.3997 309.0905 -61610.6663 -37106.6856 309.0701 411.9027 425.4715 349599.4707 1.0389 1.4230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45275000 PRESSURE: 45275500 134.034 221.592 -259.017 221.592 -357.777 -166.015 -259.017 -166.015 -241.728 GPRESSURE: 45275500 17.4018 209.217 -146.98 200.66 -115.976 -26.5422 -108.368 -168.055 -305.992 PRESSAVG: 45275500 6.51326 -25.6821 30.8114 -25.6821 -20.5609 15.2906 30.8114 15.2906 13.4219 GPRESSAVG: 45275500 5.84447 -26.6997 29.6034 -25.6331 -20.0134 16.2092 32.2722 16.7615 13.286 TIMING: 45275500 CPU: 63773.4, 0.00970359/step Wall: 63773.4, 0.00970359/step, 12.7346 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45275500 1888.3642 10506.9157 6812.1175 81.3724 -81509.5246 611.9927 0.0000 0.0000 24489.8205 -37118.9417 311.2198 -61608.7621 -36945.1240 309.6784 -155.1572 -134.8551 349687.1729 -0.2086 -0.2943 PRESSURE: 45276000 210.434 178.902 -244.771 178.902 394.655 258.115 -244.771 258.115 658.175 GPRESSURE: 45276000 216.054 251.277 -194.041 58.5861 378.668 304.202 -237.472 355.448 748.298 PRESSAVG: 45276000 6.54074 -48.7377 -4.47071 -48.7377 -2.51953 -6.30295 -4.47071 -6.30295 -26.3409 GPRESSAVG: 45276000 6.7506 -46.9637 -5.24558 -50.1788 -2.47163 -6.27595 -5.45132 -6.16074 -26.7216 TIMING: 45276000 CPU: 63778.3, 0.00966401/step Wall: 63778.3, 0.00966401/step, 12.6813 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45276000 1913.8236 10401.4014 6871.3725 91.6764 -81791.8443 887.9091 0.0000 0.0000 24327.5397 -37298.1216 309.1575 -61625.6613 -37131.4187 309.8341 421.0880 447.6734 348877.7901 -7.4399 -7.4809 LDB: ============= START OF LOAD BALANCING ============== 63781.4 LDB: ============== END OF LOAD BALANCING =============== 63781.4 LDB: =============== DONE WITH MIGRATION ================ 63781.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63781.8 LDB: Largest compute 98 load 0.043606 is 13.2% of average load 0.329767 LDB: Average compute 0.012469 is 3.8% of average load 0.329767 LDB: TIME 63781.8 LOAD: AVG 0.329767 MAX 0.360883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63781.8 LOAD: AVG 0.329767 MAX 0.360883 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63781.8 LOAD: AVG 0.329767 MAX 0.349397 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63781.8 LDB: =============== DONE WITH MIGRATION ================ 63781.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45276500 76.1573 253.696 -355.016 253.696 502.826 142.127 -355.016 142.127 254.499 GPRESSURE: 45276500 260.2 154.359 -399.003 144.557 355.455 216.714 -215.927 40.047 272.535 PRESSAVG: 45276500 36.9162 45.5298 4.40086 45.5298 -26.3649 -16.1263 4.40086 -16.1263 -12.7774 GPRESSAVG: 45276500 35.9516 43.9332 4.63519 46.5908 -25.3112 -15.0242 4.0562 -16.4496 -12.3649 TIMING: 45276500 CPU: 63783.1, 0.00961292/step Wall: 63783.1, 0.00961292/step, 12.6129 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45276500 1867.7346 10480.2588 6867.3262 106.0309 -81494.1513 600.1953 0.0000 0.0000 24512.8194 -37059.7862 311.5121 -61572.6056 -36879.2686 309.6762 277.8274 296.0633 350220.9443 -0.7420 -0.5748 PRESSURE: 45277000 293.93 182.57 -59.2068 182.57 -408.141 -375.277 -59.2068 -375.277 -372.311 GPRESSURE: 45277000 137.287 259.136 30.0599 177.587 -300.894 -385.872 -281.656 -328.577 -283.362 PRESSAVG: 45277000 66.4428 16.3201 8.85287 16.3201 -40.7326 -8.91726 8.85287 -8.91726 25.1279 GPRESSAVG: 45277000 64.8612 17.5261 8.95141 15.0737 -41.0661 -8.88171 8.89024 -12.7513 25.6819 TIMING: 45277000 CPU: 63788, 0.00976361/step Wall: 63788, 0.00976361/step, 12.8093 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45277000 1891.3196 10544.0304 6858.0885 101.4668 -81241.3707 580.9299 0.0000 0.0000 24303.6962 -36961.8392 308.8545 -61265.5354 -36779.8733 310.5368 -162.1739 -148.9895 350192.3975 16.9460 16.4923 PRESSURE: 45277500 -175.754 -57.607 -85.8092 -57.607 -304.848 212.367 -85.8092 212.367 -90.2751 GPRESSURE: 45277500 -201.307 107.039 -69.5313 73.2267 -177.011 218.254 32.8575 131.43 -206.185 PRESSAVG: 45277500 -65.1057 23.1462 10.8278 23.1462 9.5756 33.3842 10.8278 33.3842 -8.58496 GPRESSAVG: 45277500 -66.4585 21.4083 11.3106 24.1194 10.9226 32.8065 10.1228 32.3919 -8.8776 TIMING: 45277500 CPU: 63792.8, 0.00968529/step Wall: 63792.8, 0.00968529/step, 12.7052 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45277500 1874.0568 10539.5811 6911.1132 95.7033 -81329.6161 612.0904 0.0000 0.0000 24363.1172 -36933.9541 309.6097 -61297.0713 -36754.8633 310.2773 -190.2925 -194.8343 351420.2159 -21.3717 -21.4712 LDB: ============= START OF LOAD BALANCING ============== 63796.9 LDB: ============== END OF LOAD BALANCING =============== 63796.9 LDB: =============== DONE WITH MIGRATION ================ 63796.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63797.3 LDB: Largest compute 91 load 0.043874 is 13.2% of average load 0.331187 LDB: Average compute 0.012457 is 3.8% of average load 0.331187 LDB: TIME 63797.3 LOAD: AVG 0.331187 MAX 0.354752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63797.3 LOAD: AVG 0.331187 MAX 0.354752 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63797.3 LOAD: AVG 0.331187 MAX 0.350609 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63797.3 LDB: =============== DONE WITH MIGRATION ================ 63797.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45278000 -102.555 21.2229 105.227 21.2229 -408.977 -81.6553 105.227 -81.6553 -4.63597 GPRESSURE: 45278000 -95.4987 -171.184 157.606 -74.8321 -297.96 -105.639 182.236 -97.0672 -8.52619 PRESSAVG: 45278000 -58.2282 -28.1843 6.80166 -28.1843 39.3867 14.829 6.80166 14.829 -3.3538 GPRESSAVG: 45278000 -57.6204 -26.7503 6.61094 -29.0159 38.8104 15.4572 8.51365 17.3992 -2.31559 TIMING: 45278000 CPU: 63797.7, 0.00972446/step Wall: 63797.7, 0.00972447/step, 12.7553 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45278000 1900.5405 10414.7605 6842.1010 93.8491 -81119.4100 538.6412 0.0000 0.0000 24215.4449 -37114.0726 307.7330 -61329.5175 -36937.1752 310.1537 -172.0557 -133.9948 351268.8687 -7.3984 -7.0419 PRESSURE: 45278500 476.677 26.1494 -104.26 26.1494 753.488 -89.4918 -104.26 -89.4918 57.6242 GPRESSURE: 45278500 406.754 68.0564 -85.5914 29.3193 814.967 -91.2346 -69.5843 -193.21 125.519 PRESSAVG: 45278500 -57.2306 -44.1229 -35.8528 -44.1229 44.4731 44.4257 -35.8528 44.4257 4.48673 GPRESSAVG: 45278500 -56.9677 -44.963 -37.0092 -43.4519 44.1622 43.8285 -36.9499 45.0296 4.40938 TIMING: 45278500 CPU: 63802.5, 0.00969383/step Wall: 63802.5, 0.00969383/step, 12.7137 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45278500 1918.1459 10488.3637 6834.9866 79.4548 -81403.8702 682.1842 0.0000 0.0000 24543.3470 -36857.3880 311.9000 -61400.7350 -36677.3980 309.9540 429.2629 449.0803 350546.0367 -2.7569 -2.7987 PRESSURE: 45279000 112.956 -170.524 -85.8866 -170.524 15.5846 -90.6433 -85.8866 -90.6433 -92.0356 GPRESSURE: 45279000 171.019 -330.846 -84.5444 -226.438 26.1189 -107.57 160.211 -25.2953 -162.961 PRESSAVG: 45279000 -27.9832 -33.9675 14.161 -33.9675 99.4109 22.3506 14.161 22.3506 30.2902 GPRESSAVG: 45279000 -25.0704 -35.8668 14.1458 -33.1392 98.8476 22.7239 15.5 22.9373 29.0228 TIMING: 45279000 CPU: 63807.4, 0.00973779/step Wall: 63807.4, 0.00973779/step, 12.77 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45279000 1895.8412 10528.6578 6882.2811 99.8636 -81455.8748 794.4129 0.0000 0.0000 24456.4529 -36798.3654 310.7958 -61254.8182 -36628.5888 310.7206 12.1682 11.3921 350665.3294 33.9060 34.2667 LDB: ============= START OF LOAD BALANCING ============== 63812.4 LDB: ============== END OF LOAD BALANCING =============== 63812.4 LDB: =============== DONE WITH MIGRATION ================ 63812.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63812.8 LDB: Largest compute 100 load 0.040812 is 12.4% of average load 0.329952 LDB: Average compute 0.012405 is 3.8% of average load 0.329952 LDB: TIME 63812.8 LOAD: AVG 0.329952 MAX 0.356199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63812.8 LOAD: AVG 0.329952 MAX 0.356199 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63812.8 LOAD: AVG 0.329952 MAX 0.349208 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63812.8 LDB: =============== DONE WITH MIGRATION ================ 63812.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45279500 -89.4748 -443.435 -175.005 -443.435 -49.7046 -229.268 -175.005 -229.268 423.171 GPRESSURE: 45279500 -98.8494 -541.13 -11.4792 -431.087 69.9624 -221.009 -127.924 -330.047 371.534 PRESSAVG: 45279500 27.5212 -118.007 25.0587 -118.007 -19.6611 -19.6763 25.0587 -19.6763 22.7072 GPRESSAVG: 45279500 29.2132 -116.78 25.6524 -121.81 -18.3213 -19.2159 25.2349 -20.4262 21.1942 TIMING: 45279500 CPU: 63812.2, 0.00960915/step Wall: 63812.2, 0.00960915/step, 12.6 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45279500 1908.5930 10407.6001 6877.0122 96.9668 -81181.2748 603.1257 0.0000 0.0000 24563.5243 -36724.4527 312.1565 -61287.9770 -36545.7581 310.6806 94.6638 114.2156 352179.2434 10.1891 10.6954 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 -121.964 23.2472 283.066 23.2472 -421.012 147.097 283.066 147.097 255.767 GPRESSURE: 45280000 -48.0866 43.9859 341.106 17.5881 -343.481 -13.4574 168.2 50.0907 146.07 PRESSAVG: 45280000 47.7015 -51.8651 -4.83169 -51.8651 -58.5961 -17.7003 -4.83169 -17.7003 11.5002 GPRESSAVG: 45280000 47.2818 -52.9953 -5.62924 -49.7557 -58.2153 -18.6559 -4.49818 -16.866 12.6331 TIMING: 45280000 CPU: 63817, 0.00971267/step Wall: 63817, 0.00971267/step, 12.7344 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45280000 1945.5381 10444.7112 6864.8917 95.9036 -81159.3090 617.5344 0.0000 0.0000 24465.7792 -36724.9507 310.9143 -61190.7299 -36544.6787 311.3584 -95.7363 -81.8323 352075.8386 0.2019 0.5665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45280000 PRESSURE: 45280500 112.104 -145.006 49.5742 -145.006 140.172 -37.5959 49.5742 -37.5959 -71.5403 GPRESSURE: 45280500 14.7774 -234.661 102.59 -128.98 186.272 -125.896 14.0524 -30.3047 -8.78704 PRESSAVG: 45280500 -7.26719 -9.77013 21.5935 -9.77013 -23.1957 17.5305 21.5935 17.5305 3.30609 GPRESSAVG: 45280500 -7.74623 -9.50459 19.74 -12.2123 -22.551 16.9152 23.8124 18.0217 3.14547 TIMING: 45280500 CPU: 63821.9, 0.00964428/step Wall: 63821.9, 0.00964428/step, 12.6434 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45280500 1990.5609 10415.8713 6872.2395 85.9444 -81179.1077 606.2520 0.0000 0.0000 24500.9219 -36707.3178 311.3609 -61208.2397 -36533.1323 310.3952 60.2454 64.0874 350855.7857 -9.0523 -9.0506 LDB: ============= START OF LOAD BALANCING ============== 63827.9 LDB: ============== END OF LOAD BALANCING =============== 63827.9 LDB: =============== DONE WITH MIGRATION ================ 63827.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63828.3 LDB: Largest compute 91 load 0.042597 is 12.9% of average load 0.329512 LDB: Average compute 0.012431 is 3.8% of average load 0.329512 LDB: TIME 63828.3 LOAD: AVG 0.329512 MAX 0.355306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63828.3 LOAD: AVG 0.329512 MAX 0.355306 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63828.3 LOAD: AVG 0.329512 MAX 0.34895 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63828.3 LDB: =============== DONE WITH MIGRATION ================ 63828.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45281000 318.598 42.6713 -79.7305 42.6713 545.936 57.033 -79.7305 57.033 285.286 GPRESSURE: 45281000 363.573 -83.7833 -64.2483 106.945 514.251 21.8814 -181.385 17.6296 345.009 PRESSAVG: 45281000 18.3096 24.2489 -3.18245 24.2489 -2.5022 -15.7698 -3.18245 -15.7698 5.31236 GPRESSAVG: 45281000 20.0286 24.7162 -3.02358 25.7838 -5.07227 -16.1652 -5.80065 -16.2902 7.27835 TIMING: 45281000 CPU: 63826.7, 0.00970663/step Wall: 63826.7, 0.00970663/step, 12.7238 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45281000 1817.2386 10391.6574 6909.1434 90.9048 -81252.0830 736.1401 0.0000 0.0000 24501.4430 -36805.5556 311.3675 -61306.9986 -36621.1372 310.4697 383.2731 407.6112 351764.1005 7.0399 7.4116 PRESSURE: 45281500 -160.665 -204.616 -140.004 -204.616 -308.33 80.7979 -140.004 80.7979 -379.077 GPRESSURE: 45281500 -137.315 -195.101 -52.9726 -206.959 -290.203 62.1696 -128.656 -100.528 -363.941 PRESSAVG: 45281500 -12.3603 45.9979 -12.5207 45.9979 -5.52613 37.4438 -12.5207 37.4438 0.215015 GPRESSAVG: 45281500 -11.7248 47.0359 -13.1148 46.4394 -4.18316 36.2403 -11.795 37.0757 -0.0315807 TIMING: 45281500 CPU: 63831.6, 0.00970377/step Wall: 63831.6, 0.00970377/step, 12.7187 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45281500 1962.8045 10568.0214 6907.7032 89.1159 -81260.9887 520.8840 0.0000 0.0000 24620.3123 -36592.1475 312.8781 -61212.4598 -36404.1063 312.4896 -282.6907 -263.8197 351824.5566 -5.8905 -5.3132 PRESSURE: 45282000 156.271 106.97 314.227 106.97 -119.742 -217.695 314.227 -217.695 178.405 GPRESSURE: 45282000 23.3172 3.00116 278.015 118.534 -122.614 -137.414 136.754 -185.295 439.345 PRESSAVG: 45282000 -44.1696 -14.6174 -27.9892 -14.6174 22.3752 -57.1509 -27.9892 -57.1509 16.7714 GPRESSAVG: 45282000 -42.039 -13.1669 -27.2728 -14.7543 21.5088 -57.0231 -28.9467 -54.2579 17.8795 TIMING: 45282000 CPU: 63836.4, 0.00959545/step Wall: 63836.4, 0.00959545/step, 12.5754 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45282000 1950.1151 10503.3455 6890.6016 91.6799 -81224.7663 597.4460 0.0000 0.0000 24513.8626 -36677.7156 311.5254 -61191.5781 -36503.2662 312.3835 71.6444 113.3492 351146.0243 -1.6743 -0.8836 PRESSURE: 45282500 347.145 127.045 -41.4922 127.045 543.477 -105.044 -41.4922 -105.044 548.047 GPRESSURE: 45282500 356.955 25.7114 -22.7826 65.5575 596.003 -178.495 -80.8608 -105.227 503.889 PRESSAVG: 45282500 48.7214 1.44813 9.60274 1.44813 2.36542 -2.58991 9.60274 -2.58991 -11.1622 GPRESSAVG: 45282500 48.4934 1.29398 9.73145 1.31925 2.99916 -3.69086 10.4795 -4.28757 -11.8703 TIMING: 45282500 CPU: 63841.2, 0.00965218/step Wall: 63841.2, 0.00965218/step, 12.6484 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45282500 1873.2019 10337.0888 6948.2586 102.1013 -81410.5316 936.5595 0.0000 0.0000 24711.2159 -36502.1056 314.0333 -61213.3215 -36321.5611 311.9442 479.5561 485.6156 351719.4919 13.3082 13.2074 LDB: ============= START OF LOAD BALANCING ============== 63843.4 LDB: ============== END OF LOAD BALANCING =============== 63843.4 LDB: =============== DONE WITH MIGRATION ================ 63843.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63843.8 LDB: Largest compute 140 load 0.043463 is 13.2% of average load 0.328435 LDB: Average compute 0.012365 is 3.8% of average load 0.328435 LDB: TIME 63843.8 LOAD: AVG 0.328435 MAX 0.350254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63843.8 LOAD: AVG 0.328435 MAX 0.350254 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63843.8 LOAD: AVG 0.328435 MAX 0.347747 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63843.8 LDB: =============== DONE WITH MIGRATION ================ 63843.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45283000 -434.539 -196.92 -246.484 -196.92 -134.24 -105.303 -246.484 -105.303 -515.34 GPRESSURE: 45283000 -276.354 -331.287 -251.611 -76.5688 -222.193 -172.795 -174.615 -129.331 -536.78 PRESSAVG: 45283000 36.89 -44.5427 68.0539 -44.5427 -31.413 19.215 68.0539 19.215 20.8802 GPRESSAVG: 45283000 39.0961 -43.1366 67.5687 -45.3226 -30.4756 19.7699 68.1036 18.4838 19.7986 TIMING: 45283000 CPU: 63846, 0.00972538/step Wall: 63846, 0.00972538/step, 12.7429 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45283000 1857.2277 10443.4163 6873.8916 81.7052 -81070.2523 590.0656 0.0000 0.0000 24550.8750 -36673.0711 311.9957 -61223.9460 -36489.1301 311.9736 -361.3727 -345.1092 352512.0564 8.7857 9.4730 PRESSURE: 45283500 -116.071 314.848 -218.358 314.848 -162.862 -263.722 -218.358 -263.722 169 GPRESSURE: 45283500 -226.63 61.6556 -207.774 459.406 -126.425 -337.711 -126.543 -292.43 200.255 PRESSAVG: 45283500 -13.5243 -90.1293 79.0651 -90.1293 -35.3425 22.2433 79.0651 22.2433 -20.1782 GPRESSAVG: 45283500 -16.7361 -90.4624 82.1086 -89.455 -32.898 20.5224 76.2391 22.5624 -18.2454 TIMING: 45283500 CPU: 63850.9, 0.00967018/step Wall: 63850.9, 0.00967018/step, 12.6693 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45283500 1898.4867 10428.0846 6847.0783 86.7332 -81265.4043 706.9391 0.0000 0.0000 24460.2777 -36837.8048 310.8444 -61298.0826 -36656.5964 311.1220 -36.6446 -50.9329 351577.6096 -23.0150 -22.6265 PRESSURE: 45284000 301.49 -491.53 -118.859 -491.53 -142.189 -215.792 -118.859 -215.792 535.327 GPRESSURE: 45284000 262.047 -290.494 27.9521 -436.615 -87.6665 -185.523 -122.268 -194.038 558.729 PRESSAVG: 45284000 -56.7971 -20.2643 -40.5442 -20.2643 -24.5208 10.1638 -40.5442 10.1638 5.25633 GPRESSAVG: 45284000 -53.4874 -21.0567 -42.724 -20.6974 -24.873 9.47775 -40.6849 11.2569 4.49797 TIMING: 45284000 CPU: 63855.7, 0.00966143/step Wall: 63855.7, 0.00966143/step, 12.6565 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45284000 1905.2333 10468.4457 6838.9181 105.0756 -81361.8853 746.1327 0.0000 0.0000 24493.3492 -36804.7308 311.2647 -61298.0800 -36631.6507 310.6139 231.5427 244.3700 350468.4982 -25.3539 -24.6208 LDB: ============= START OF LOAD BALANCING ============== 63858.9 LDB: ============== END OF LOAD BALANCING =============== 63858.9 LDB: =============== DONE WITH MIGRATION ================ 63858.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63859.3 LDB: Largest compute 2632 load 0.043676 is 13.2% of average load 0.330175 LDB: Average compute 0.012480 is 3.8% of average load 0.330175 LDB: TIME 63859.3 LOAD: AVG 0.330175 MAX 0.356447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63859.3 LOAD: AVG 0.330175 MAX 0.356447 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63859.3 LOAD: AVG 0.330175 MAX 0.349787 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63859.3 LDB: =============== DONE WITH MIGRATION ================ 63859.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45284500 377.335 282.501 -295.729 282.501 -413.925 -232.2 -295.729 -232.2 710.666 GPRESSURE: 45284500 291.853 336.298 -173.686 104.783 -293.077 -38.1014 -392.862 -431.325 714.753 PRESSAVG: 45284500 -8.05829 25.4317 -39.8664 25.4317 88.0885 -11.9655 -39.8664 -11.9655 2.302 GPRESSAVG: 45284500 -9.68681 27.2212 -39.3495 24.844 89.4268 -11.0573 -42.4496 -12.1295 1.91519 TIMING: 45284500 CPU: 63860.6, 0.00971239/step Wall: 63860.6, 0.00971238/step, 12.7219 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45284500 1875.5430 10496.3228 6812.1973 102.4219 -81488.2192 786.1783 0.0000 0.0000 24514.6780 -36900.8779 311.5357 -61415.5559 -36717.7655 311.4997 224.6918 237.8430 351119.5198 27.4441 27.2184 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 -250.079 -55.6499 352.945 -55.6499 -209.076 186.536 352.945 186.536 -2.1653 GPRESSURE: 45285000 -44.1905 -256.951 386.15 138.331 -329.773 164.74 393.354 464.203 -44.612 PRESSAVG: 45285000 10.4494 2.31757 15.5239 2.31757 -11.1289 -48.9986 15.5239 -48.9986 0.421867 GPRESSAVG: 45285000 10.3306 1.3562 13.3827 2.32791 -13.9275 -49.4137 18.2604 -46.7857 0.484459 TIMING: 45285000 CPU: 63865.4, 0.00965352/step Wall: 63865.4, 0.00965352/step, 12.6434 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45285000 1969.9887 10513.1510 6833.1689 88.0533 -81149.2491 488.7064 0.0000 0.0000 24599.3874 -36656.7935 312.6122 -61256.1809 -36482.1823 311.7043 -153.7735 -139.5251 350553.6318 -0.0859 -1.0375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45285000 PRESSURE: 45285500 -16.1217 480.812 113.83 480.812 -283.81 -125.24 113.83 -125.24 -393.51 GPRESSURE: 45285500 55.8162 492.817 334.195 303.989 -218.758 -38.2211 9.63017 -67.8025 -437.841 PRESSAVG: 45285500 1.84112 25.3944 15.09 25.3944 -12.2217 -33.06 15.09 -33.06 4.23076 GPRESSAVG: 45285500 1.5196 25.8631 15.5798 24.4725 -11.9117 -32.4539 14.3995 -33.5934 4.3649 TIMING: 45285500 CPU: 63870.2, 0.0095725/step Wall: 63870.2, 0.0095725/step, 12.536 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45285500 1905.6223 10401.2511 6816.2956 87.8132 -81288.5700 692.3032 0.0000 0.0000 24408.9102 -36976.3743 310.1916 -61385.2846 -36802.0892 311.0116 -231.1471 -200.2607 351435.6093 -2.0499 -2.0091 LDB: ============= START OF LOAD BALANCING ============== 63874.3 LDB: ============== END OF LOAD BALANCING =============== 63874.3 LDB: =============== DONE WITH MIGRATION ================ 63874.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63874.7 LDB: Largest compute 2632 load 0.043457 is 13.1% of average load 0.330760 LDB: Average compute 0.012419 is 3.8% of average load 0.330760 LDB: TIME 63874.7 LOAD: AVG 0.33076 MAX 0.352944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63874.7 LOAD: AVG 0.33076 MAX 0.352944 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63874.7 LOAD: AVG 0.33076 MAX 0.350378 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63874.7 LDB: =============== DONE WITH MIGRATION ================ 63874.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45286000 -394.463 -23.2118 233.655 -23.2118 -78.5716 -65.3628 233.655 -65.3628 207.275 GPRESSURE: 45286000 -222.604 20.4436 53.8845 -22.12 -105.131 88.7882 313.22 -256.956 162.763 PRESSAVG: 45286000 0.0179205 2.66211 -4.82741 2.66211 11.2311 10.2171 -4.82741 10.2171 14.8694 GPRESSAVG: 45286000 1.52046 2.28148 -5.03426 1.88567 11.4388 11.0802 -3.00888 8.45483 13.8662 TIMING: 45286000 CPU: 63875, 0.00965111/step Wall: 63875, 0.00965111/step, 12.6376 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45286000 1857.6951 10489.7877 6829.3858 102.2958 -81451.7243 553.1227 0.0000 0.0000 24158.7048 -37460.7323 307.0120 -61619.4371 -37292.6407 309.1754 -88.5865 -54.9906 351947.1066 8.7061 8.9418 PRESSURE: 45286500 169.833 146.742 45.2284 146.742 91.406 116.205 45.2284 116.205 75.2487 GPRESSURE: 45286500 143.32 122.867 108.415 45.1063 140.946 167.734 -28.0522 110.787 78.6278 PRESSAVG: 45286500 11.6901 -20.4273 -14.3672 -20.4273 2.15163 8.34457 -14.3672 8.34457 16.4986 GPRESSAVG: 45286500 9.6666 -19.5013 -15.4567 -19.7697 2.94111 8.68992 -13.3651 9.14682 16.5879 TIMING: 45286500 CPU: 63879.8, 0.00961968/step Wall: 63879.8, 0.00961968/step, 12.5951 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45286500 1904.9864 10473.1116 6811.2504 88.1441 -81262.2692 657.4633 0.0000 0.0000 24322.7490 -37004.5643 309.0967 -61327.3133 -36832.7510 310.0737 112.1625 120.9645 352624.3308 10.1134 9.7319 PRESSURE: 45287000 700.56 -143.992 -69.0023 -143.992 55.7552 -166.251 -69.0023 -166.251 81.0056 GPRESSURE: 45287000 749.738 -36.5081 12.0434 -3.02788 101.097 -176.731 -54.3317 -133.352 84.1394 PRESSAVG: 45287000 43.1545 -3.35906 -23.9902 -3.35906 -22.4702 25.0701 -23.9902 25.0701 -15.2412 GPRESSAVG: 45287000 43.7506 -1.87431 -23.192 -4.42334 -21.9054 23.9191 -24.606 25.565 -16.6436 TIMING: 45287000 CPU: 63884.6, 0.00962926/step Wall: 63884.6, 0.00962927/step, 12.6063 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45287000 1941.7202 10531.5552 6838.9123 88.4362 -81414.0318 776.2977 0.0000 0.0000 24465.1990 -36771.9112 310.9069 -61237.1102 -36595.7294 311.3152 279.1069 311.6583 351846.2169 1.8144 1.7339 LDB: ============= START OF LOAD BALANCING ============== 63889.7 LDB: ============== END OF LOAD BALANCING =============== 63889.7 LDB: =============== DONE WITH MIGRATION ================ 63889.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63890.1 LDB: Largest compute 95 load 0.044115 is 13.4% of average load 0.329861 LDB: Average compute 0.012388 is 3.8% of average load 0.329861 LDB: TIME 63890.1 LOAD: AVG 0.329861 MAX 0.354016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63890.1 LOAD: AVG 0.329861 MAX 0.354016 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63890.1 LOAD: AVG 0.329861 MAX 0.349078 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63890.1 LDB: =============== DONE WITH MIGRATION ================ 63890.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45287500 -489.623 412.575 -151.652 412.575 164.03 -140.625 -151.652 -140.625 -405.955 GPRESSURE: 45287500 -480.102 527.732 -166.52 337.055 125.331 -206.424 -20.5917 -169.625 -291.052 PRESSAVG: 45287500 104.838 34.7576 5.87455 34.7576 -52.9457 -25.7607 5.87455 -25.7607 20.2651 GPRESSAVG: 45287500 105.467 31.7376 6.07292 33.973 -51.4896 -25.2095 7.83857 -26.4904 21.0613 TIMING: 45287500 CPU: 63889.5, 0.00966661/step Wall: 63889.5, 0.00966661/step, 12.6539 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45287500 1937.1922 10350.7439 6841.8374 104.1642 -81230.3099 588.0264 0.0000 0.0000 24498.9529 -36909.3930 311.3359 -61408.3459 -36733.5142 311.2450 -243.8497 -215.2743 352120.7963 24.0526 25.0128 PRESSURE: 45288000 -51.3992 -51.18 -36.6377 -51.18 43.3179 -57.1079 -36.6377 -57.1079 -169.063 GPRESSURE: 45288000 -81.6643 -77.8531 24.9825 -71.1047 124.742 100.96 -16.9699 -1.07988 -238.737 PRESSAVG: 45288000 7.38055 69.9116 44.2804 69.9116 -43.7414 27.5647 44.2804 27.5647 -14.4085 GPRESSAVG: 45288000 9.54467 71.3 44.6198 72.0859 -43.639 27.4233 42.4148 28.3918 -14.591 TIMING: 45288000 CPU: 63894.3, 0.00971446/step Wall: 63894.3, 0.00971445/step, 12.7151 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45288000 1937.9410 10501.9978 6947.6764 93.7798 -81433.4806 756.1901 0.0000 0.0000 24343.4513 -36852.4443 309.3597 -61195.8955 -36667.8022 310.3631 -59.0480 -65.2197 352091.3390 -16.9231 -16.2285 PRESSURE: 45288500 355.085 -9.43807 -124.629 -9.43807 404.033 -120.837 -124.629 -120.837 443.867 GPRESSURE: 45288500 476.203 -88.0932 86.0346 2.20183 282.786 -106.741 -48.3556 -189.143 451.774 PRESSAVG: 45288500 22.9731 7.28158 -8.03754 7.28158 -38.4237 -14.8622 -8.03754 -14.8622 -8.35586 GPRESSAVG: 45288500 21.389 8.4472 -6.81115 7.35034 -37.6215 -15.2753 -9.84182 -17.2218 -6.71025 TIMING: 45288500 CPU: 63899.2, 0.00966033/step Wall: 63899.2, 0.00966034/step, 12.643 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45288500 1926.6394 10513.1323 6861.8242 73.3535 -81412.9171 713.0271 0.0000 0.0000 24281.0418 -37043.8988 308.5666 -61324.9405 -36860.3022 310.6151 400.9952 403.5877 350145.6182 -7.9355 -7.6476 LDB: ============= START OF LOAD BALANCING ============== 63905.3 LDB: ============== END OF LOAD BALANCING =============== 63905.3 LDB: =============== DONE WITH MIGRATION ================ 63905.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63905.6 LDB: Largest compute 139 load 0.043218 is 13.1% of average load 0.330901 LDB: Average compute 0.012409 is 3.8% of average load 0.330901 LDB: TIME 63905.6 LOAD: AVG 0.330901 MAX 0.363739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63905.7 LOAD: AVG 0.330901 MAX 0.363739 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63905.7 LOAD: AVG 0.330901 MAX 0.350516 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63905.7 LDB: =============== DONE WITH MIGRATION ================ 63905.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45289000 463.133 -17.1066 394.499 -17.1066 -85.6666 -295.911 394.499 -295.911 -594.997 GPRESSURE: 45289000 436.357 93.7409 243.155 41.0884 -16.2824 -429.614 343.073 -331.832 -596.712 PRESSAVG: 45289000 89.6362 18.1371 22.7966 18.1371 -63.4837 -41.6474 22.7966 -41.6474 15.4613 GPRESSAVG: 45289000 88.0649 18.076 21.0056 17.1568 -62.1762 -43.8286 23.2508 -40.4684 15.7752 TIMING: 45289000 CPU: 63904.1, 0.00980629/step Wall: 63904.1, 0.00980629/step, 12.8326 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45289000 1889.7006 10565.9081 6875.0664 83.2089 -81508.5182 760.4153 0.0000 0.0000 24416.9131 -36917.3058 310.2933 -61334.2189 -36729.4079 310.1937 -72.5101 -58.8792 351460.0735 13.8713 13.8880 PRESSURE: 45289500 113.487 221.455 -288.314 221.455 283.201 220.523 -288.314 220.523 327.551 GPRESSURE: 45289500 112.279 157.001 -294.301 305.002 326.865 260.271 -229.961 202.074 373.764 PRESSAVG: 45289500 7.95563 44.3501 57.2667 44.3501 -53.737 56.1204 57.2667 56.1204 -6.84856 GPRESSAVG: 45289500 10.6916 45.0983 57.1459 44.4839 -55.3325 55.7527 56.8886 55.261 -6.55901 TIMING: 45289500 CPU: 63908.9, 0.00978025/step Wall: 63908.9, 0.00978025/step, 12.7972 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45289500 1964.4097 10463.4167 6897.6147 90.5351 -81434.9115 772.4897 0.0000 0.0000 24638.8733 -36607.5723 313.1140 -61246.4455 -36431.5574 311.1998 241.4128 270.9694 350471.4964 -17.5433 -17.0667 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 213.779 271.098 18.5755 271.098 -285.886 -157.741 18.5755 -157.741 181.542 GPRESSURE: 45290000 156.338 320.763 -83.1482 228.275 -155.806 -85.4691 91.5159 -42.8417 156.082 PRESSAVG: 45290000 6.5551 12.096 4.85206 12.096 -24.2223 18.2792 4.85206 18.2792 3.58612 GPRESSAVG: 45290000 7.85275 10.6301 2.80215 12.5394 -25.1845 17.9913 3.13117 19.2722 2.48348 TIMING: 45290000 CPU: 63913.8, 0.00972815/step Wall: 63913.8, 0.00972815/step, 12.7277 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45290000 1937.6054 10692.0925 6868.8825 86.7112 -81049.6709 416.0436 0.0000 0.0000 24636.9614 -36411.3742 313.0897 -61048.3357 -36230.6703 312.7680 36.4784 52.2044 350540.0355 -4.6937 -4.9494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45290000 PRESSURE: 45290500 291.446 49.5846 -317.057 49.5846 -35.3527 292.26 -317.057 292.26 947.451 GPRESSURE: 45290500 362.439 153.529 -357.575 145.341 29.477 346.705 -104.611 255.806 881.098 PRESSAVG: 45290500 18.0574 0.815714 -21.509 0.815714 -59.4217 15.4533 -21.509 15.4533 7.34389 GPRESSAVG: 45290500 15.6892 0.672016 -21.5049 0.0351187 -60.4278 17.2888 -20.5606 15.1832 8.79869 TIMING: 45290500 CPU: 63918.6, 0.00966408/step Wall: 63918.6, 0.00966408/step, 12.6425 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45290500 1880.9655 10682.5332 6799.4081 95.1694 -80972.2436 532.0863 0.0000 0.0000 24525.2337 -36456.8474 311.6699 -60982.0811 -36278.9114 312.5035 401.1811 424.3380 350925.3762 -11.3401 -11.9799 LDB: ============= START OF LOAD BALANCING ============== 63920.8 LDB: ============== END OF LOAD BALANCING =============== 63920.8 LDB: =============== DONE WITH MIGRATION ================ 63920.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63921.2 LDB: Largest compute 132 load 0.041288 is 12.6% of average load 0.328163 LDB: Average compute 0.012444 is 3.8% of average load 0.328163 LDB: TIME 63921.2 LOAD: AVG 0.328163 MAX 0.364792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63921.2 LOAD: AVG 0.328163 MAX 0.364792 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63921.2 LOAD: AVG 0.328163 MAX 0.346657 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63921.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63921.2 PRESSURE: 45291000 -280.937 267.149 -124.866 267.149 444.75 -175.401 -124.866 -175.401 184.124 GPRESSURE: 45291000 -193.9 344.907 -208.712 262.811 507.803 -142.485 27.8319 -228.049 121.086 PRESSAVG: 45291000 42.1126 -34.7296 0.866064 -34.7296 43.3761 -12.3562 0.866064 -12.3562 14.5924 GPRESSAVG: 45291000 41.1873 -36.4175 1.7531 -36.2819 42.7363 -10.7303 1.38198 -13.9739 14.4556 TIMING: 45291000 CPU: 63923.5, 0.00968054/step Wall: 63923.5, 0.00968054/step, 12.6627 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45291000 1939.4410 10453.8679 6866.2874 94.0443 -81251.6766 543.3919 0.0000 0.0000 24672.1647 -36682.4794 313.5371 -61354.6442 -36493.5813 312.3743 115.9790 144.9963 349697.1863 33.3603 32.7931 PRESSURE: 45291500 -120.679 31.7084 24.0273 31.7084 -391.061 -416.163 24.0273 -416.163 -361.376 GPRESSURE: 45291500 -57.9627 -30.9934 146.918 26.9221 -296.038 -324.074 -236.797 -526.86 -482.784 PRESSAVG: 45291500 -6.96242 2.23157 3.59198 2.23157 25.4197 -18.6645 3.59198 -18.6645 -12.802 GPRESSAVG: 45291500 -8.88933 1.5991 3.82946 1.70742 25.7153 -18.7139 5.0756 -20.1944 -12.2163 TIMING: 45291500 CPU: 63928.3, 0.00961397/step Wall: 63928.3, 0.00961397/step, 12.5743 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45291500 1951.6429 10516.8057 6887.8514 78.6956 -81293.6418 532.7820 0.0000 0.0000 24268.1017 -37057.7625 308.4022 -61325.8642 -36876.0039 311.1399 -291.0385 -278.9284 351191.0743 1.8851 1.5366 PRESSURE: 45292000 -711.527 -131.427 -192.885 -131.427 293.723 236.503 -192.885 236.503 -582.514 GPRESSURE: 45292000 -651.221 42.9879 -265.285 -3.37241 322.99 166.895 -173.565 304.927 -549.749 PRESSAVG: 45292000 28.0439 -49.0727 19.2262 -49.0727 17.8138 52.6076 19.2262 52.6076 4.88478 GPRESSAVG: 45292000 28.1425 -49.8824 19.6787 -48.1143 18.0021 51.9529 23.6102 53.0445 5.29374 TIMING: 45292000 CPU: 63933.1, 0.00965751/step Wall: 63933.1, 0.00965751/step, 12.6299 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45292000 1933.8143 10351.8521 6857.0718 96.1608 -81209.9308 556.6880 0.0000 0.0000 24252.0437 -37162.3002 308.1981 -61414.3439 -37001.2423 309.2588 -333.4391 -292.6601 351049.0146 16.9141 17.1461 LDB: ============= START OF LOAD BALANCING ============== 63936.3 LDB: ============== END OF LOAD BALANCING =============== 63936.3 LDB: =============== DONE WITH MIGRATION ================ 63936.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63936.7 LDB: Largest compute 2613 load 0.042579 is 12.9% of average load 0.329681 LDB: Average compute 0.012433 is 3.8% of average load 0.329681 LDB: TIME 63936.7 LOAD: AVG 0.329681 MAX 0.37112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63936.7 LOAD: AVG 0.329681 MAX 0.37112 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63936.7 LOAD: AVG 0.329681 MAX 0.3486 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63936.7 LDB: =============== DONE WITH MIGRATION ================ 63936.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45292500 47.0741 89.7793 -18.858 89.7793 556.479 15.4847 -18.858 15.4847 346.385 GPRESSURE: 45292500 143.718 26.7224 53.7262 9.79 414.605 100.101 -103.125 127.711 431.071 PRESSAVG: 45292500 16.2841 -42.8848 -14.1365 -42.8848 -36.5578 -6.49977 -14.1365 -6.49977 11.6537 GPRESSAVG: 45292500 14.176 -43.7055 -13.6634 -43.8376 -35.6824 -6.34866 -15.5293 -7.4515 12.23 TIMING: 45292500 CPU: 63938, 0.00972864/step Wall: 63938, 0.00972864/step, 12.7215 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45292500 1865.5275 10375.0040 6875.0963 86.5855 -81582.6265 890.0308 0.0000 0.0000 24200.5702 -37289.8124 307.5440 -61490.3826 -37124.7487 309.6075 316.6462 329.7982 350289.8075 -2.8733 -3.0921 PRESSURE: 45293000 -95.7002 -242.61 32.5162 -242.61 370.059 400.468 32.5162 400.468 -116.897 GPRESSURE: 45293000 -31.4279 -214.893 136.864 -65.7712 300.42 478.123 281.568 410.31 -59.7933 PRESSAVG: 45293000 -45.8499 -76.4722 43.2374 -76.4722 13.1279 17.5948 43.2374 17.5948 8.77304 GPRESSAVG: 45293000 -45.6023 -75.6017 42.9032 -73.2675 12.5036 16.142 40.6225 18.3538 8.12716 TIMING: 45293000 CPU: 63942.8, 0.0096373/step Wall: 63942.8, 0.0096373/step, 12.6008 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45293000 1929.5788 10472.7552 6878.4073 89.0233 -81247.5592 425.4041 0.0000 0.0000 24168.2430 -37284.1474 307.1332 -61452.3904 -37098.9544 308.7078 52.4871 69.7329 349525.8705 -7.9830 -8.3238 PRESSURE: 45293500 -390.239 -70.9661 -205.377 -70.9661 -188.9 425.081 -205.377 425.081 -156.689 GPRESSURE: 45293500 -262.088 -73.5232 -68.8196 -118.604 -185.78 443.021 -277.311 394.01 -247.79 PRESSAVG: 45293500 16.7966 8.24778 -50.5143 8.24778 -3.08136 -18.988 -50.5143 -18.988 1.13575 GPRESSAVG: 45293500 14.7887 8.80891 -50.0799 5.7277 -1.90439 -17.0261 -50.6531 -20.6031 0.737599 TIMING: 45293500 CPU: 63947.7, 0.0097233/step Wall: 63947.7, 0.0097233/step, 12.7119 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45293500 1920.1033 10549.2026 6889.9207 98.6520 -81395.4466 508.1162 0.0000 0.0000 24388.1309 -37041.3209 309.9275 -61429.4519 -36862.4211 309.6495 -245.2761 -231.8861 350954.5231 4.9503 4.5406 LDB: ============= START OF LOAD BALANCING ============== 63951.8 LDB: ============== END OF LOAD BALANCING =============== 63951.8 LDB: =============== DONE WITH MIGRATION ================ 63951.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63952.2 LDB: Largest compute 2515 load 0.043411 is 13.2% of average load 0.328434 LDB: Average compute 0.012388 is 3.8% of average load 0.328434 LDB: TIME 63952.2 LOAD: AVG 0.328434 MAX 0.364652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63952.2 LOAD: AVG 0.328434 MAX 0.364652 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63952.2 LOAD: AVG 0.328434 MAX 0.347882 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63952.2 LDB: =============== DONE WITH MIGRATION ================ 63952.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45294000 -285.036 51.203 29.8607 51.203 -633.114 -347.404 29.8607 -347.404 -574.289 GPRESSURE: 45294000 -334.998 5.7718 -13.3233 -88.8418 -506.43 -390.964 97.9153 -358.271 -600.691 PRESSAVG: 45294000 37.9162 37.5284 13.364 37.5284 -62.9648 35.8943 13.364 35.8943 -4.70659 GPRESSAVG: 45294000 37.6414 36.5533 12.0551 37.3317 -62.0653 35.9434 11.4234 33.5364 -4.92782 TIMING: 45294000 CPU: 63952.5, 0.00968709/step Wall: 63952.5, 0.00968709/step, 12.6632 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45294000 1933.0104 10549.6283 6871.9003 97.2786 -81491.5575 594.1090 0.0000 0.0000 24228.0547 -37217.5762 307.8933 -61445.6309 -37049.5995 308.8969 -497.4794 -480.7066 349272.8601 -9.9184 -9.7839 PRESSURE: 45294500 -221.926 418.475 500.06 418.475 666.197 -111.532 500.06 -111.532 66.3165 GPRESSURE: 45294500 -134.957 346.922 389.524 578.489 721.361 27.1517 539.009 -182.22 37.6998 PRESSAVG: 45294500 4.25574 8.7101 -32.422 8.7101 30.7408 -1.85713 -32.422 -1.85713 -8.81456 GPRESSAVG: 45294500 5.89683 11.1629 -31.7822 9.02579 29.4085 -2.27201 -30.1694 1.31351 -6.77807 TIMING: 45294500 CPU: 63957.3, 0.00967689/step Wall: 63957.3, 0.00967689/step, 12.6485 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45294500 1936.1375 10567.1427 6881.9063 86.5176 -81640.4409 758.5657 0.0000 0.0000 24171.1516 -37239.0195 307.1701 -61410.1712 -37069.8611 309.8284 170.1960 208.0344 350226.7657 8.7273 9.5091 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 -251.825 154.38 -13.5619 154.38 -328.553 -319.242 -13.5619 -319.242 155.404 GPRESSURE: 45295000 -332.614 363.822 48.9629 248.856 -296.764 -304.381 83.3487 -377.943 259.613 PRESSAVG: 45295000 48.3258 -11.364 68.4023 -11.364 -48.4912 -27.9617 68.4023 -27.9617 17.6481 GPRESSAVG: 45295000 48.7355 -10.2444 67.9327 -13.6608 -48.7255 -25.5488 68.348 -29.9603 18.7155 TIMING: 45295000 CPU: 63962.2, 0.00973321/step Wall: 63962.2, 0.00973321/step, 12.7208 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45295000 1923.6330 10402.7298 6926.6353 86.1939 -81629.7972 691.4417 0.0000 0.0000 24247.2574 -37351.9060 308.1373 -61599.1634 -37173.7952 308.8304 -141.6580 -123.2553 350665.9698 5.8276 6.2418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45295000 LDB: ============= START OF LOAD BALANCING ============== 63967.4 LDB: ============== END OF LOAD BALANCING =============== 63967.4 LDB: =============== DONE WITH MIGRATION ================ 63967.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63967.7 LDB: Largest compute 2774 load 0.042451 is 12.9% of average load 0.329747 LDB: Average compute 0.012445 is 3.8% of average load 0.329747 LDB: TIME 63967.7 LOAD: AVG 0.329747 MAX 0.353117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63967.7 LOAD: AVG 0.329747 MAX 0.353117 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63967.7 LOAD: AVG 0.329747 MAX 0.349044 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63967.7 LDB: =============== DONE WITH MIGRATION ================ 63967.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45295500 -23.5106 11.1268 -409.233 11.1268 -195.401 371.354 -409.233 371.354 -176.092 GPRESSURE: 45295500 -21.948 114.567 -559.677 -155.465 -148.017 377.76 -316.261 481.389 -117.712 PRESSAVG: 45295500 -21.7456 -25.3797 -80.7351 -25.3797 -11.8872 -24.2386 -80.7351 -24.2386 -2.90256 GPRESSAVG: 45295500 -21.1056 -23.2165 -80.3285 -24.7855 -11.5284 -26.7062 -80.8468 -25.0934 -2.72543 TIMING: 45295500 CPU: 63967.1, 0.00976479/step Wall: 63967.1, 0.00976479/step, 12.7607 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45295500 1910.6929 10333.8890 6806.6071 86.9505 -81421.2609 583.5959 0.0000 0.0000 24451.6900 -37247.8355 310.7353 -61699.5255 -37066.8119 309.0866 -131.6680 -95.8921 352114.9198 -12.1784 -11.7865 PRESSURE: 45296000 79.9375 278.51 25.468 278.51 -263.996 -56.7189 25.468 -56.7189 -164.833 GPRESSURE: 45296000 148.377 222.937 -14.8335 197.522 -306.558 -112.757 93.1642 67.0864 -90.7702 PRESSAVG: 45296000 -41.6158 -38.9944 6.15605 -38.9944 -30.7595 -19.4437 6.15605 -19.4437 -1.85111 GPRESSAVG: 45296000 -41.4339 -41.6989 7.65193 -39.4252 -33.3217 -18.1903 5.58036 -19.1902 -1.45652 TIMING: 45296000 CPU: 63971.9, 0.00965475/step Wall: 63971.9, 0.00965475/step, 12.6155 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45296000 1940.1596 10601.3522 6856.0291 78.9733 -81567.0166 715.1873 0.0000 0.0000 24268.4033 -37106.9119 308.4060 -61375.3152 -36945.7918 309.8251 -116.2973 -82.9838 351192.7032 -24.7421 -25.4041 PRESSURE: 45296500 -421.476 75.6617 185.756 75.6617 -57.8171 8.77295 185.756 8.77295 184.603 GPRESSURE: 45296500 -475.55 -57.47 20.0533 98.6528 -21.7142 -88.4111 202.942 -161.135 316.314 PRESSAVG: 45296500 47.894 -3.67184 -16.0262 -3.67184 -27.4586 -15.5242 -16.0262 -15.5242 -7.84054 GPRESSAVG: 45296500 46.1783 -4.32587 -15.6642 -4.3982 -27.9959 -14.4301 -15.528 -16.3247 -6.00508 TIMING: 45296500 CPU: 63976.8, 0.00969523/step Wall: 63976.8, 0.00969523/step, 12.6671 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45296500 1936.6540 10441.5341 6916.4841 109.1856 -81612.5965 679.6332 0.0000 0.0000 24340.1317 -37188.9739 309.3176 -61529.1056 -37008.1669 309.4440 -98.2300 -60.3169 349263.2366 4.1983 4.0591 LDB: ============= START OF LOAD BALANCING ============== 63982.8 LDB: ============== END OF LOAD BALANCING =============== 63982.8 LDB: =============== DONE WITH MIGRATION ================ 63982.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63983.2 LDB: Largest compute 2515 load 0.046542 is 14.1% of average load 0.330859 LDB: Average compute 0.012459 is 3.8% of average load 0.330859 LDB: TIME 63983.2 LOAD: AVG 0.330859 MAX 0.35632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63983.2 LOAD: AVG 0.330859 MAX 0.35632 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63983.2 LOAD: AVG 0.330859 MAX 0.349904 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63983.2 LDB: =============== DONE WITH MIGRATION ================ 63983.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45297000 238.691 -77.814 -5.92368 -77.814 -352.817 78.0242 -5.92368 78.0242 -43.2574 GPRESSURE: 45297000 244.737 -14.9652 -202.997 -173.524 -248.077 110.1 -52.8155 -91.0146 -112.809 PRESSAVG: 45297000 49.8302 -23.3364 4.42723 -23.3364 -17.5184 -5.40809 4.42723 -5.40809 0.613891 GPRESSAVG: 45297000 49.783 -22.4438 3.95646 -24.1395 -17.158 -6.6252 4.1644 -6.2707 0.599726 TIMING: 45297000 CPU: 63981.6, 0.00970706/step Wall: 63981.6, 0.00970707/step, 12.6812 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45297000 1899.8894 10466.6803 6895.2643 86.9023 -81216.6796 556.7037 0.0000 0.0000 24319.7673 -36991.4724 309.0588 -61311.2396 -36817.1221 309.5712 -52.4612 -38.7163 350581.6867 10.9752 11.0749 PRESSURE: 45297500 65.0097 -232.656 70.1042 -232.656 -149.162 -25.4817 70.1042 -25.4817 810.667 GPRESSURE: 45297500 227.532 -426.437 5.71534 -226.314 -241.979 22.5829 -155.642 -4.70096 733.56 PRESSAVG: 45297500 88.363 -13.5862 -2.36187 -13.5862 -82.1562 -5.64952 -2.36187 -5.64952 -4.59264 GPRESSAVG: 45297500 86.5364 -14.4838 -2.891 -13.6259 -81.4133 -4.60156 -0.0911349 -4.75858 -4.3011 TIMING: 45297500 CPU: 63986.4, 0.00965133/step Wall: 63986.4, 0.00965133/step, 12.607 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45297500 1887.2677 10405.6918 6876.8309 95.7530 -81650.4370 689.0248 0.0000 0.0000 24370.7771 -37325.0917 309.7070 -61695.8688 -37148.0931 309.4475 242.1713 239.7043 349980.6126 0.5381 0.2740 PRESSURE: 45298000 103.394 -73.3576 -24.3667 -73.3576 -167.858 168.801 -24.3667 168.801 22.0536 GPRESSURE: 45298000 198.423 1.93711 34.2436 -140.88 -259.153 129.178 -12.9481 149.265 70.067 PRESSAVG: 45298000 100.544 -46.2518 -0.675146 -46.2518 -43.4174 -16.3147 -0.675146 -16.3147 22.9179 GPRESSAVG: 45298000 101.947 -45.3617 -1.99303 -46.6903 -44.8472 -15.2738 -0.147803 -18.2446 22.0088 TIMING: 45298000 CPU: 63991.3, 0.00967435/step Wall: 63991.3, 0.00967435/step, 12.6358 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45298000 1968.4692 10503.7799 6900.7513 85.4412 -81516.5828 522.0612 0.0000 0.0000 24231.7006 -37304.3794 307.9396 -61536.0799 -37131.5428 309.7816 -14.1367 3.1124 350466.7239 26.6814 26.3697 PRESSURE: 45298500 -353.426 149.427 100.689 149.427 -268.113 126.133 100.689 126.133 220.563 GPRESSURE: 45298500 -212.88 60.0217 232.967 160.645 -342.024 172.166 300.937 199.317 271.946 PRESSAVG: 45298500 84.761 -15.1712 -8.60195 -15.1712 -88.3209 -46.7739 -8.60195 -46.7739 12.9604 GPRESSAVG: 45298500 84.1747 -15.1825 -6.8424 -14.9444 -89.3588 -46.9509 -9.86569 -47.7295 11.3661 TIMING: 45298500 CPU: 63996.1, 0.00966188/step Wall: 63996.1, 0.00966188/step, 12.6182 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45298500 1875.6524 10422.0327 6868.1068 93.6307 -81494.0037 604.2828 0.0000 0.0000 24248.9053 -37381.3930 308.1582 -61630.2983 -37213.9696 309.1336 -133.6586 -94.3194 350334.1663 3.1335 2.0607 LDB: ============= START OF LOAD BALANCING ============== 63998.3 LDB: ============== END OF LOAD BALANCING =============== 63998.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63998.3 LDB: ============= START OF LOAD BALANCING ============== 63998.7 LDB: Largest compute 2504 load 0.046584 is 14.1% of average load 0.329473 LDB: Average compute 0.012438 is 3.8% of average load 0.329473 LDB: TIME 63998.7 LOAD: AVG 0.329473 MAX 0.36009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 63998.7 LOAD: AVG 0.329473 MAX 0.36009 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 63998.7 LOAD: AVG 0.329473 MAX 0.348705 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 63998.7 LDB: =============== DONE WITH MIGRATION ================ 63998.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45299000 673.662 -95.7153 34.6778 -95.7153 299.095 -89.3051 34.6778 -89.3051 970.55 GPRESSURE: 45299000 743.732 -384.953 0.715029 45.3235 191.33 -68.6277 215.841 -93.813 1063.24 PRESSAVG: 45299000 65.9059 34.4972 -7.66987 34.4972 -62.4097 -14.7253 -7.66987 -14.7253 12.9907 GPRESSAVG: 45299000 66.4259 33.7474 -6.81097 33.7419 -61.7534 -14.6366 -9.02043 -14.9546 14.0568 TIMING: 45299000 CPU: 64001, 0.00975865/step Wall: 64001, 0.00975865/step, 12.7432 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45299000 1886.7695 10368.6974 6855.8244 79.4071 -81677.2278 866.1658 0.0000 0.0000 24386.9260 -37233.4376 309.9122 -61620.3636 -37056.5725 309.2238 647.7691 666.1018 349491.9931 5.4957 6.2431 PRESSURE: 45299500 469.507 -90.8919 -216.346 -90.8919 -150.964 157.241 -216.346 157.241 121.018 GPRESSURE: 45299500 448.61 -269.223 -242.605 -22.0423 -10.3236 56.8654 -221.33 144.986 -1.76779 PRESSAVG: 45299500 20.1419 8.02189 61.779 8.02189 -24.0895 -58.4983 61.779 -58.4983 27.4096 GPRESSAVG: 45299500 21.3257 7.55809 59.9706 8.85401 -23.2422 -59.4645 61.0205 -56.1759 27.26 TIMING: 45299500 CPU: 64005.9, 0.00975986/step Wall: 64005.9, 0.00975985/step, 12.7434 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45299500 1887.4786 10318.1023 6895.3212 87.9504 -81692.4038 792.3298 0.0000 0.0000 24437.1109 -37274.1107 310.5500 -61711.2216 -37097.8573 309.7659 146.5201 145.5062 349238.1841 7.8207 8.4478 WRITING COORDINATES TO DCD FILE AT STEP 45300000 WRITING COORDINATES TO RESTART FILE AT STEP 45300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45300000 -228.942 155.73 381.04 155.73 -183.763 164.656 381.04 164.656 214.547 GPRESSURE: 45300000 -283.547 356.901 240.638 98.8217 -104.716 92.2872 257.523 195.171 235.623 PRESSAVG: 45300000 18.9302 -13.5828 41.9665 -13.5828 -7.99921 -19.3007 41.9665 -19.3007 17.6558 GPRESSAVG: 45300000 19.595 -14.189 41.7642 -16.0431 -9.65872 -19.5345 42.2613 -20.1872 16.6956 TIMING: 45300000 CPU: 64010.7, 0.00967968/step Wall: 64010.7, 0.00967968/step, 12.6374 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45300000 1921.6518 10362.6145 6898.1658 80.4491 -81612.5495 602.3911 0.0000 0.0000 24538.3718 -37208.9055 311.8368 -61747.2773 -37028.1303 309.5865 -66.0529 -50.8801 350465.1217 9.5289 8.8773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45300000 WRITING VELOCITIES TO RESTART FILE AT STEP 45300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 64013.9 LDB: ============== END OF LOAD BALANCING =============== 64013.9 LDB: =============== DONE WITH MIGRATION ================ 64013.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64014.3 LDB: Largest compute 2515 load 0.046373 is 14.0% of average load 0.331271 LDB: Average compute 0.012470 is 3.8% of average load 0.331271 LDB: TIME 64014.3 LOAD: AVG 0.331271 MAX 0.353707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64014.3 LOAD: AVG 0.331271 MAX 0.353707 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64014.3 LOAD: AVG 0.331271 MAX 0.350676 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64014.3 LDB: =============== DONE WITH MIGRATION ================ 64014.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45300500 -483.508 62.4422 -323.133 62.4422 299.722 -82.522 -323.133 -82.522 55.0168 GPRESSURE: 45300500 -371.585 44.2193 -293.31 91.1992 238.413 -18.8713 -438.272 -57.4288 79.389 PRESSAVG: 45300500 101.757 29.8812 13.2111 29.8812 -56.1895 -3.59568 13.2111 -3.59568 -16.0153 GPRESSAVG: 45300500 101.116 28.6607 14.0477 31.5626 -56.4265 -4.20033 14.1195 -1.60425 -16.9105 TIMING: 45300500 CPU: 64015.6, 0.00977522/step Wall: 64015.6, 0.00977522/step, 12.7607 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45300500 1891.8976 10461.4360 6809.2727 97.0052 -81044.3092 261.8262 0.0000 0.0000 24568.2752 -36954.5963 312.2168 -61522.8715 -36770.5725 310.0549 -42.9231 -17.9277 349644.1160 9.8508 9.2596 PRESSURE: 45301000 406.074 18.885 -307.96 18.885 -316.399 55.5503 -307.96 55.5503 349.892 GPRESSURE: 45301000 274.337 87.8266 -178.642 14.9611 -203.589 -75.2945 -228.692 152.758 386.888 PRESSAVG: 45301000 22.4888 15.2979 31.5235 15.2979 3.46776 5.91991 31.5235 5.91991 29.5593 GPRESSAVG: 45301000 21.5901 17.509 29.7626 15.8012 4.58973 4.69188 31.0032 6.44005 29.5167 TIMING: 45301000 CPU: 64020.5, 0.00970249/step Wall: 64020.5, 0.00970249/step, 12.6644 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45301000 1883.1185 10377.8984 6866.8314 99.5161 -81210.5721 499.5055 0.0000 0.0000 24595.6692 -36888.0333 312.5650 -61483.7024 -36709.6888 309.8537 146.5223 152.5456 351349.3740 18.5053 18.5655 PRESSURE: 45301500 273.568 -173.312 16.715 -173.312 181.259 31.3985 16.715 31.3985 484.906 GPRESSURE: 45301500 135.026 -78.3541 -16.3576 -230.77 306.128 26.9157 -25.8619 28.3178 517.42 PRESSAVG: 45301500 20.5203 -20.4282 80.995 -20.4282 -23.845 -29.9868 80.995 -29.9868 11.0416 GPRESSAVG: 45301500 20.6739 -22.3607 80.5906 -20.4649 -22.9148 -30.1031 82.2762 -30.0998 10.1066 TIMING: 45301500 CPU: 64025.3, 0.00964532/step Wall: 64025.3, 0.00964532/step, 12.5885 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45301500 1897.5841 10588.2216 6921.8007 79.9404 -81451.7534 720.2216 0.0000 0.0000 24422.0678 -36821.9172 310.3588 -61243.9850 -36643.6140 310.9617 313.2442 319.5247 350268.8050 2.5723 2.6219 LDB: ============= START OF LOAD BALANCING ============== 64029.4 LDB: ============== END OF LOAD BALANCING =============== 64029.4 LDB: =============== DONE WITH MIGRATION ================ 64029.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64029.7 LDB: Largest compute 2504 load 0.045706 is 14.0% of average load 0.327576 LDB: Average compute 0.012407 is 3.8% of average load 0.327576 LDB: TIME 64029.8 LOAD: AVG 0.327576 MAX 0.354323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64029.8 LOAD: AVG 0.327576 MAX 0.354323 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64029.8 LOAD: AVG 0.327576 MAX 0.34678 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64029.8 LDB: =============== DONE WITH MIGRATION ================ 64029.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45302000 -546.178 22.9075 228.604 22.9075 81.8378 149.537 228.604 149.537 471.852 GPRESSURE: 45302000 -522.116 10.2643 131.189 13.5752 134.311 184.745 187.268 87.606 399.652 PRESSAVG: 45302000 -9.42583 -36.3005 46.1905 -36.3005 -5.14206 3.18178 46.1905 3.18178 -3.88472 GPRESSAVG: 45302000 -9.31735 -34.8021 47.0703 -36.7145 -5.1105 5.72402 48.9582 5.41433 -3.72387 TIMING: 45302000 CPU: 64030.1, 0.00964278/step Wall: 64030.1, 0.00964278/step, 12.5838 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45302000 1919.6253 10473.2420 6829.6176 87.9657 -80835.8082 453.2536 0.0000 0.0000 24354.5081 -36717.5958 309.5003 -61072.1039 -36545.7461 310.1328 2.5040 3.9491 352693.4742 -6.1509 -6.0506 PRESSURE: 45302500 -75.7769 -36.418 -110.107 -36.418 -16.3519 158.876 -110.107 158.876 -290.548 GPRESSURE: 45302500 -69.0552 -93.3138 -128.274 -9.91484 -25.3424 159.283 -141.158 255.02 -296.194 PRESSAVG: 45302500 43.9122 29.6376 11.9238 29.6376 -9.70146 19.7718 11.9238 19.7718 29.4306 GPRESSAVG: 45302500 44.2544 31.0217 9.91363 29.271 -8.9036 17.5463 10.076 19.2304 27.7852 TIMING: 45302500 CPU: 64034.9, 0.00963581/step Wall: 64034.9, 0.00963581/step, 12.5734 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45302500 1926.1902 10433.6715 6849.4042 90.6141 -80461.6525 233.8827 0.0000 0.0000 24214.3872 -36713.5025 307.7196 -60927.8897 -36543.0333 310.7575 -127.5588 -130.1972 352728.5195 21.2138 21.0453 PRESSURE: 45303000 -19.2398 -362.144 -96.9737 -362.144 144.631 379.115 -96.9737 379.115 447.801 GPRESSURE: 45303000 -106.743 -262.739 -221.965 -440.069 192.085 286.93 -29.3054 533.933 510.802 PRESSAVG: 45303000 78.8717 5.96043 29.0209 5.96043 -26.133 -0.631577 29.0209 -0.631577 46.6901 GPRESSAVG: 45303000 77.3955 5.27448 30.0032 6.62316 -26.2852 -0.750249 28.4388 -0.672323 47.3484 TIMING: 45303000 CPU: 64039.8, 0.00972208/step Wall: 64039.8, 0.00972208/step, 12.6846 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45303000 1894.2929 10483.9114 6807.8230 96.5819 -81172.6143 702.1573 0.0000 0.0000 24349.8874 -36837.9604 309.4415 -61187.8479 -36660.2509 310.7287 191.0643 198.7149 351392.9486 33.1429 32.8195 LDB: ============= START OF LOAD BALANCING ============== 64044.9 LDB: ============== END OF LOAD BALANCING =============== 64044.9 LDB: =============== DONE WITH MIGRATION ================ 64044.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64045.3 LDB: Largest compute 2504 load 0.046418 is 14.0% of average load 0.332633 LDB: Average compute 0.012445 is 3.7% of average load 0.332633 LDB: TIME 64045.3 LOAD: AVG 0.332633 MAX 0.352035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64045.3 LOAD: AVG 0.332633 MAX 0.352035 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64045.3 LOAD: AVG 0.332633 MAX 0.352035 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64045.3 LDB: =============== DONE WITH MIGRATION ================ 64045.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45303500 -234.549 98.9773 120.499 98.9773 -196.161 306.391 120.499 306.391 232.481 GPRESSURE: 45303500 -132.834 106.677 158.186 257.597 -280.725 284.515 307.2 248.057 320.111 PRESSAVG: 45303500 22.0109 -20.3621 -16.5844 -20.3621 -26.7908 -43.3041 -16.5844 -43.3041 -7.44077 GPRESSAVG: 45303500 19.5598 -19.5367 -16.8503 -20.083 -27.6002 -42.5958 -16.0969 -43.0295 -7.3394 TIMING: 45303500 CPU: 64044.6, 0.0097178/step Wall: 64044.6, 0.0097178/step, 12.6777 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45303500 1866.1232 10444.4078 6865.3864 92.3171 -81277.5612 405.2708 0.0000 0.0000 24593.4432 -37010.6128 312.5367 -61604.0559 -36828.5848 311.2709 -66.0764 -31.1495 350301.5943 -4.0736 -5.1266 PRESSURE: 45304000 711.871 -59.6046 135.816 -59.6046 517.608 -203.351 135.816 -203.351 -736.688 GPRESSURE: 45304000 593.005 -116.957 207.18 -108.573 580.258 -70.6431 157.246 -45.4987 -628.29 PRESSAVG: 45304000 24.3184 47.2942 43.348 47.2942 -70.8526 2.51043 43.348 2.51043 -5.34294 GPRESSAVG: 45304000 25.4887 49.2271 44.2435 46.7261 -69.8539 2.35593 42.5695 3.54795 -5.23868 TIMING: 45304000 CPU: 64049.4, 0.00960655/step Wall: 64049.4, 0.00960655/step, 12.5312 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45304000 1893.4767 10582.2798 6893.7638 90.5234 -81193.6653 630.0064 0.0000 0.0000 24480.7387 -36622.8766 311.1044 -61103.6153 -36440.3513 311.5911 164.2638 181.6577 350450.8738 -17.2924 -16.5346 PRESSURE: 45304500 75.675 -275.141 -444.649 -275.141 -345.9 -194.133 -444.649 -194.133 -38.7901 GPRESSURE: 45304500 46.2857 -150.249 -395.181 -119.045 -323.534 -145.609 -218.242 -156.022 15.4167 PRESSAVG: 45304500 59.4643 -37.7142 6.81842 -37.7142 -43.079 -52.1795 6.81842 -52.1795 15.2193 GPRESSAVG: 45304500 60.6347 -37.8671 8.09858 -37.3857 -42.8192 -50.6633 8.86176 -53.7248 15.2021 TIMING: 45304500 CPU: 64054.2, 0.00961658/step Wall: 64054.2, 0.00961658/step, 12.543 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45304500 1946.7024 10346.2140 6894.9555 81.6644 -81264.2585 562.1225 0.0000 0.0000 24457.2038 -36975.3959 310.8053 -61432.5997 -36793.4004 311.0892 -103.0050 -87.2771 351767.2552 10.5348 11.0059 LDB: ============= START OF LOAD BALANCING ============== 64060.3 LDB: ============== END OF LOAD BALANCING =============== 64060.3 LDB: =============== DONE WITH MIGRATION ================ 64060.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64060.7 LDB: Largest compute 2504 load 0.043536 is 13.2% of average load 0.329440 LDB: Average compute 0.012449 is 3.8% of average load 0.329440 LDB: TIME 64060.7 LOAD: AVG 0.32944 MAX 0.352725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64060.7 LOAD: AVG 0.32944 MAX 0.352725 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64060.7 LOAD: AVG 0.32944 MAX 0.348608 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64060.7 LDB: =============== DONE WITH MIGRATION ================ 64060.7 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 77.3548 -39.997 -402.714 -39.997 73.7018 -127.37 -402.714 -127.37 26.9403 GPRESSURE: 45305000 274.061 -152.108 -347.114 34.5746 11.7296 -141.353 -253.846 -106.563 19.5684 PRESSAVG: 45305000 56.5402 8.55356 21.9573 8.55356 -50.8487 13.0685 21.9573 13.0685 6.341 GPRESSAVG: 45305000 56.3687 10.1304 21.6762 10.9403 -49.3566 12.3512 23.6232 14.0588 4.69021 TIMING: 45305000 CPU: 64059.1, 0.00970877/step Wall: 64059.1, 0.00970877/step, 12.6619 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45305000 1884.2419 10583.3944 6839.7559 84.3334 -81723.1836 916.3811 0.0000 0.0000 24281.3809 -37133.6960 308.5709 -61415.0769 -36961.4010 310.2514 59.3323 101.7864 350389.3098 4.0109 3.9008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45305000 PRESSURE: 45305500 -54.0788 -53.4454 103.104 -53.4454 -130.334 25.709 103.104 25.709 684.881 GPRESSURE: 45305500 -24.5366 116.638 136.539 3.62781 -72.0011 -148.89 13.2122 177.383 733.767 PRESSAVG: 45305500 -28.2225 -40.4996 -8.9436 -40.4996 9.69054 -0.707803 -8.9436 -0.707803 26.482 GPRESSAVG: 45305500 -28.3344 -42.53 -9.20422 -40.595 8.06113 -1.5584 -8.70031 -1.16441 26.2572 TIMING: 45305500 CPU: 64063.9, 0.00954754/step Wall: 64063.9, 0.00954754/step, 12.4503 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45305500 1895.8737 10513.7335 6858.8058 87.1175 -81478.6728 681.7764 0.0000 0.0000 24309.0240 -37132.3419 308.9222 -61441.3659 -36950.9158 309.4518 166.8225 212.4096 351383.0062 2.6500 1.9947 PRESSURE: 45306000 -247.739 -37.331 14.3153 -37.331 -294.711 73.3132 14.3153 73.3132 140.954 GPRESSURE: 45306000 -158.256 116.697 275.995 -64.3545 -333.096 166.453 72.4285 42.786 162.028 PRESSAVG: 45306000 -2.59626 44.254 55.2629 44.254 -20.6638 30.4414 55.2629 30.4414 -19.3958 GPRESSAVG: 45306000 -4.52664 44.7236 55.9033 44.852 -21.8039 29.8695 53.8109 30.0895 -17.6585 TIMING: 45306000 CPU: 64068.7, 0.00966865/step Wall: 64068.7, 0.00966865/step, 12.6068 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45306000 1869.3321 10302.8054 6862.7403 99.8538 -81494.1561 566.5207 0.0000 0.0000 24420.5625 -37372.3413 310.3397 -61792.9038 -37182.4270 309.9180 -133.8321 -109.7746 349905.8443 -14.2186 -14.6630 PRESSURE: 45306500 -872.799 132.921 471.542 132.921 -531.776 -58.5299 471.542 -58.5299 -115.793 GPRESSURE: 45306500 -791.227 200.022 561.838 55.685 -473.565 -214.373 417.046 -46.4959 -177.467 PRESSAVG: 45306500 -23.5886 5.36692 47.5254 5.36692 7.54466 -40.0505 47.5254 -40.0505 -18.3862 GPRESSAVG: 45306500 -23.2545 7.99733 47.2453 6.58611 6.26104 -41.3709 48.5331 -41.193 -18.2663 TIMING: 45306500 CPU: 64073.5, 0.00964205/step Wall: 64073.5, 0.00964205/step, 12.5708 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45306500 1921.8824 10525.0861 6826.8816 88.9842 -81524.9845 607.8771 0.0000 0.0000 24099.9838 -37454.2893 306.2657 -61554.2731 -37287.7033 308.5549 -506.7896 -480.7527 351085.0637 -11.4767 -11.7532 LDB: ============= START OF LOAD BALANCING ============== 64075.7 LDB: ============== END OF LOAD BALANCING =============== 64075.7 LDB: =============== DONE WITH MIGRATION ================ 64075.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64076.1 LDB: Largest compute 100 load 0.048134 is 14.6% of average load 0.330750 LDB: Average compute 0.012450 is 3.8% of average load 0.330750 LDB: TIME 64076.1 LOAD: AVG 0.33075 MAX 0.352144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64076.1 LOAD: AVG 0.33075 MAX 0.352144 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64076.1 LOAD: AVG 0.33075 MAX 0.350162 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64076.1 LDB: =============== DONE WITH MIGRATION ================ 64076.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45307000 279.214 -127.457 -32.8529 -127.457 -256.621 -332.313 -32.8529 -332.313 -200.42 GPRESSURE: 45307000 127.549 -248.23 -24.9959 -108.419 -5.99131 -350.022 -78.0747 -157.74 -303.9 PRESSAVG: 45307000 25.8822 -25.8384 44.1522 -25.8384 38.9956 -39.9461 44.1522 -39.9461 14.3414 GPRESSAVG: 45307000 27.0181 -25.2804 44.8153 -26.1912 39.5532 -38.9495 42.8189 -39.3767 13.1986 TIMING: 45307000 CPU: 64078.4, 0.00971431/step Wall: 64078.4, 0.00971431/step, 12.6637 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45307000 1864.4512 10423.4812 6837.4637 94.2981 -81463.8853 646.2928 0.0000 0.0000 24366.6098 -37231.2886 309.6540 -61597.8984 -37044.2118 309.6124 -59.2754 -60.7807 350739.7850 26.4064 26.5900 PRESSURE: 45307500 -508.476 10.1604 122.353 10.1604 -958.033 -227.569 122.353 -227.569 -585.066 GPRESSURE: 45307500 -541.065 75.0234 186.323 24.3658 -848.8 -92.9617 -90.8784 -191.176 -567.986 PRESSAVG: 45307500 -12.3262 -4.9705 25.3508 -4.9705 10.3271 -26.2801 25.3508 -26.2801 -46.4455 GPRESSAVG: 45307500 -13.2871 -3.21313 26.3858 -4.35211 10.2787 -28.015 25.1976 -27.1923 -46.6628 TIMING: 45307500 CPU: 64083.2, 0.00963969/step Wall: 64083.2, 0.00963969/step, 12.5651 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45307500 1912.0662 10409.7774 6861.0743 95.2733 -81258.7996 508.2146 0.0000 0.0000 24471.9585 -37000.4354 310.9928 -61472.3938 -36825.7134 310.1285 -683.8584 -652.6168 351298.5793 -16.1482 -16.5571 PRESSURE: 45308000 -236.187 -179.918 430.956 -179.918 -479.664 17.4247 430.956 17.4247 -62.5951 GPRESSURE: 45308000 -157.505 -82.1722 159.24 -210.364 -464.098 40.1472 345.235 -128.712 -77.1267 PRESSAVG: 45308000 9.51239 74.7977 75.7271 74.7977 -37.738 23.5912 75.7271 23.5912 -11.5435 GPRESSAVG: 45308000 10.6742 74.6506 75.704 73.9458 -37.5936 23.0864 74.6102 23.334 -10.5978 TIMING: 45308000 CPU: 64088, 0.00965788/step Wall: 64088, 0.00965788/step, 12.5874 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45308000 1945.9012 10475.6584 6960.2182 96.3925 -81238.9754 524.2284 0.0000 0.0000 24692.7471 -36543.8295 313.7986 -61236.5766 -36363.2416 311.4293 -259.4822 -232.9100 350977.0629 -13.2564 -12.5057 LDB: ============= START OF LOAD BALANCING ============== 64091.2 LDB: ============== END OF LOAD BALANCING =============== 64091.2 LDB: =============== DONE WITH MIGRATION ================ 64091.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64091.6 LDB: Largest compute 100 load 0.042504 is 12.9% of average load 0.330675 LDB: Average compute 0.012420 is 3.8% of average load 0.330675 LDB: TIME 64091.6 LOAD: AVG 0.330675 MAX 0.363737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64091.6 LOAD: AVG 0.330675 MAX 0.363737 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64091.6 LOAD: AVG 0.330675 MAX 0.350331 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64091.6 LDB: =============== DONE WITH MIGRATION ================ 64091.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45308500 525.181 -159.813 449.105 -159.813 247.968 -174.245 449.105 -174.245 83.5534 GPRESSURE: 45308500 613.524 -247.62 560.934 -260.295 253.378 -85.623 681.022 -388.716 65.6877 PRESSAVG: 45308500 23.2837 63.6695 42.628 63.6695 18.0888 21.2677 42.628 21.2677 -8.16204 GPRESSAVG: 45308500 21.6947 63.0903 43.8354 65.6407 19.6079 21.5208 44.2129 20.5972 -7.60778 TIMING: 45308500 CPU: 64092.9, 0.00969246/step Wall: 64092.9, 0.00969246/step, 12.6312 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45308500 1968.3877 10423.7190 6917.6859 83.4729 -81609.1265 822.4008 0.0000 0.0000 24603.0050 -36790.4551 312.6582 -61393.4601 -36612.9588 311.8594 285.5674 310.8634 350599.5089 11.0702 11.2316 PRESSURE: 45309000 -101.126 -212.625 181.594 -212.625 73.6318 -200.571 181.594 -200.571 362.926 GPRESSURE: 45309000 -36.3295 11.3316 305.729 -252.43 -10.4506 -282.357 190.36 -114.226 415.276 PRESSAVG: 45309000 -1.76237 -39.9384 45.0408 -39.9384 -4.24076 -51.2578 45.0408 -51.2578 14.9039 GPRESSAVG: 45309000 -0.889046 -41.248 46.6235 -41.5475 -4.84928 -51.8724 44.5219 -49.9811 13.1929 TIMING: 45309000 CPU: 64097.7, 0.00969901/step Wall: 64097.7, 0.00969901/step, 12.6383 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45309000 1874.1398 10435.5877 6954.1210 99.6675 -81322.6079 649.9296 0.0000 0.0000 24635.1952 -36673.9671 313.0673 -61309.1623 -36487.1212 311.1700 111.8104 122.8321 350055.4415 2.9669 2.4848 PRESSURE: 45309500 -147.268 -159.113 -86.4365 -159.113 492.684 221.186 -86.4365 221.186 -196.599 GPRESSURE: 45309500 -17.0053 91.7741 -137.934 -200.045 414.895 299.926 -94.1246 232.135 -126.12 PRESSAVG: 45309500 25.5124 3.13282 63.9757 3.13282 -2.40543 -27.3722 63.9757 -27.3722 14.2978 GPRESSAVG: 45309500 25.7397 3.36426 64.4586 3.74314 -2.37468 -25.9241 63.122 -29.9096 14.1048 TIMING: 45309500 CPU: 64102.6, 0.0096404/step Wall: 64102.6, 0.0096404/step, 12.5606 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45309500 1875.2183 10486.6606 6879.0952 89.1409 -81339.3525 513.2127 0.0000 0.0000 24358.0660 -37137.9589 309.5455 -61496.0249 -36967.3118 310.4631 49.6055 90.5896 350688.1247 12.4682 12.4899 LDB: ============= START OF LOAD BALANCING ============== 64106.7 LDB: ============== END OF LOAD BALANCING =============== 64106.7 LDB: =============== DONE WITH MIGRATION ================ 64106.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64107.1 LDB: Largest compute 95 load 0.044375 is 13.5% of average load 0.329004 LDB: Average compute 0.012425 is 3.8% of average load 0.329004 LDB: TIME 64107.1 LOAD: AVG 0.329004 MAX 0.358878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64107.1 LOAD: AVG 0.329004 MAX 0.358878 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64107.1 LOAD: AVG 0.329004 MAX 0.348108 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64107.1 LDB: =============== DONE WITH MIGRATION ================ 64107.1 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 359.897 226.958 -198.983 226.958 -155.515 -142.867 -198.983 -142.867 -261.812 GPRESSURE: 45310000 274.602 267.759 -238.737 373.05 -150.344 -129.925 -207.44 -258.041 -179.465 PRESSAVG: 45310000 80.17 35.6096 -35.4048 35.6096 -26.1774 -29.1253 -35.4048 -29.1253 -2.13722 GPRESSAVG: 45310000 80.4396 33.6207 -36.602 36.4141 -26.6162 -29.1338 -35.5851 -26.7556 -2.03364 TIMING: 45310000 CPU: 64107.4, 0.00970975/step Wall: 64107.4, 0.00970975/step, 12.6497 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45310000 1895.3202 10340.7192 6913.9142 82.7212 -81256.6453 550.8119 0.0000 0.0000 24422.6176 -37050.5410 310.3658 -61473.1586 -36874.7227 309.9701 -19.1434 -18.4024 352464.7098 17.2851 17.2633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45310000 PRESSURE: 45310500 158.616 229.628 -217.178 229.628 -358.534 239.264 -217.178 239.264 66.3393 GPRESSURE: 45310500 98.3857 310.691 -310.002 237.805 -429.09 185.507 -189.468 308.438 229.061 PRESSAVG: 45310500 35.5529 9.14709 -15.4957 9.14709 -11.1811 -8.01679 -15.4957 -8.01679 16.6746 GPRESSAVG: 45310500 35.503 9.69019 -14.5723 9.83643 -11.2285 -6.6846 -15.5361 -7.07953 16.1092 TIMING: 45310500 CPU: 64112.2, 0.00961539/step Wall: 64112.2, 0.00961539/step, 12.5254 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45310500 1881.1435 10385.8864 6891.0487 106.1757 -81105.7727 425.8906 0.0000 0.0000 24228.0071 -37187.6207 307.8927 -61415.6278 -37011.9514 309.6802 -44.5264 -33.8809 349539.0412 13.6822 13.4612 PRESSURE: 45311000 -619.624 228.175 -186.537 228.175 313.662 -98.0334 -186.537 -98.0334 -56.3384 GPRESSURE: 45311000 -569.964 297.74 -189.673 -20.1259 180.885 -49.6097 2.40924 -73.9926 43.8749 PRESSAVG: 45311000 0.798572 6.76421 9.81216 6.76421 -36.3752 35.1252 9.81216 35.1252 -32.366 GPRESSAVG: 45311000 -0.0941581 4.89674 10.0908 6.97103 -38.2839 35.0861 9.20712 36.1395 -32.3363 TIMING: 45311000 CPU: 64117, 0.00962022/step Wall: 64117, 0.00962022/step, 12.5303 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45311000 1880.9142 10345.7887 6891.4945 101.1522 -81133.9295 633.0682 0.0000 0.0000 24523.3438 -36758.1677 311.6458 -61281.5116 -36572.7827 309.9078 -120.7668 -115.0681 350640.5783 -22.6476 -23.5715 LDB: ============= START OF LOAD BALANCING ============== 64122.1 LDB: ============== END OF LOAD BALANCING =============== 64122.1 LDB: =============== DONE WITH MIGRATION ================ 64122.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64122.5 LDB: Largest compute 95 load 0.045073 is 13.6% of average load 0.330447 LDB: Average compute 0.012472 is 3.8% of average load 0.330447 LDB: TIME 64122.5 LOAD: AVG 0.330447 MAX 0.35056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64122.5 LOAD: AVG 0.330447 MAX 0.35056 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64122.5 LOAD: AVG 0.330447 MAX 0.349863 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64122.5 LDB: =============== DONE WITH MIGRATION ================ 64122.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45311500 -436.833 -14.0606 -35.1978 -14.0606 21.2879 21.8687 -35.1978 21.8687 152.143 GPRESSURE: 45311500 -438.295 -84.7911 116.533 46.9481 21.4103 -121.033 6.87817 82.0032 175.42 PRESSAVG: 45311500 -6.48718 -17.2943 -3.65967 -17.2943 -12.3138 -33.8529 -3.65967 -33.8529 -2.30019 GPRESSAVG: 45311500 -5.09255 -18.6811 -2.53961 -19.1834 -12.4195 -33.2346 -1.6402 -32.4103 -4.17503 TIMING: 45311500 CPU: 64121.9, 0.00970884/step Wall: 64121.9, 0.00970884/step, 12.6444 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45311500 1969.1758 10661.4518 6966.0238 95.6837 -81314.3786 636.6127 0.0000 0.0000 24289.6553 -36695.7756 308.6761 -60985.4309 -36516.6916 311.8640 -87.8009 -80.4882 350682.5544 -7.0337 -7.2290 PRESSURE: 45312000 -29.7786 -239.644 -157.489 -239.644 -675.005 402.859 -157.489 402.859 -437.312 GPRESSURE: 45312000 65.0417 -393.353 -142.192 -48.728 -627.19 537.543 67.3765 319.268 -508.219 PRESSAVG: 45312000 -24.5454 26.7809 40.3296 26.7809 13.348 -29.6257 40.3296 -29.6257 12.5617 GPRESSAVG: 45312000 -24.2276 27.0155 40.7785 25.3251 14.8073 -28.5213 41.1499 -31.8915 11.4903 TIMING: 45312000 CPU: 64126.7, 0.00964232/step Wall: 64126.7, 0.00964232/step, 12.5564 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45312000 1946.8601 10482.3330 6931.2132 85.8129 -81375.5149 647.4782 0.0000 0.0000 24566.9722 -36714.8452 312.2003 -61281.8175 -36537.2618 311.0120 -380.6984 -356.7893 350783.5989 0.4548 0.6900 PRESSURE: 45312500 493.854 -61.9774 75.216 -61.9774 128.305 281.45 75.216 281.45 -51.82 GPRESSURE: 45312500 338.231 -37.5247 -34.5236 -187.79 241.489 12.1407 346.701 327.57 12.4599 PRESSAVG: 45312500 23.6391 12.9461 -13.9694 12.9461 30.2269 -17.6376 -13.9694 -17.6376 -21.13 GPRESSAVG: 45312500 24.5102 13.4494 -14.9006 10.6235 29.4434 -19.1342 -12.4219 -14.903 -20.8091 TIMING: 45312500 CPU: 64131.5, 0.00963306/step Wall: 64131.5, 0.00963306/step, 12.543 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45312500 1921.4052 10553.5590 6938.8803 81.1016 -81502.4018 693.7756 0.0000 0.0000 24478.6200 -36835.0601 311.0775 -61313.6801 -36655.5108 310.7413 190.1130 197.3932 350225.5701 10.9120 11.0482 LDB: ============= START OF LOAD BALANCING ============== 64137.5 LDB: ============== END OF LOAD BALANCING =============== 64137.5 LDB: =============== DONE WITH MIGRATION ================ 64137.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64137.9 LDB: Largest compute 2515 load 0.044345 is 13.5% of average load 0.328582 LDB: Average compute 0.012422 is 3.8% of average load 0.328582 LDB: TIME 64137.9 LOAD: AVG 0.328582 MAX 0.355709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64137.9 LOAD: AVG 0.328582 MAX 0.355709 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64137.9 LOAD: AVG 0.328582 MAX 0.347989 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64137.9 LDB: =============== DONE WITH MIGRATION ================ 64137.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45313000 53.4874 156.707 -150.675 156.707 824.093 262.851 -150.675 262.851 -150.796 GPRESSURE: 45313000 -38.7477 -65.5018 -105.053 49.0085 808.776 276.669 -105.224 181.21 -28.8888 PRESSAVG: 45313000 16.2635 -41.8061 -20.6972 -41.8061 6.10279 47.0882 -20.6972 47.0882 -9.5209 GPRESSAVG: 45313000 17.9893 -42.3312 -19.9506 -39.6811 5.11692 48.408 -21.449 47.186 -9.30797 TIMING: 45313000 CPU: 64136.3, 0.00959679/step Wall: 64136.3, 0.00959679/step, 12.4945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45313000 1907.3167 10412.8270 6889.4055 81.8213 -81365.5253 657.5271 0.0000 0.0000 24433.5151 -36983.1125 310.5043 -61416.6276 -36806.7741 311.0719 242.2615 247.0466 350412.8024 4.2818 4.5994 PRESSURE: 45313500 -566.886 15.8723 256.713 15.8723 -177.302 -96.2408 256.713 -96.2408 -522.102 GPRESSURE: 45313500 -570.558 -41.106 219.112 219.094 -158.265 -112.142 384.235 50.4282 -519.088 PRESSAVG: 45313500 -35.3746 -36.1534 -35.2152 -36.1534 68.9036 44.3849 -35.2152 44.3849 42.7342 GPRESSAVG: 45313500 -34.4304 -37.3669 -35.1558 -39.4063 69.236 43.52 -31.4934 43.0243 42.0781 TIMING: 45313500 CPU: 64141.2, 0.00967631/step Wall: 64141.2, 0.00967631/step, 12.5967 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45313500 1958.9890 10414.6050 6920.0536 96.8578 -81107.8409 272.1875 0.0000 0.0000 24514.5157 -36930.6324 311.5337 -61445.1481 -36746.7405 309.9549 -422.0965 -415.9703 351005.5620 25.4211 25.6279 PRESSURE: 45314000 -499.43 151.731 -3.66172 151.731 -2.64306 -451.335 -3.66172 -451.335 132.64 GPRESSURE: 45314000 -324.662 85.9149 73.3718 187.995 -23.0069 -349.942 -121.281 -301.58 31.3059 PRESSAVG: 45314000 14.8057 -26.303 -9.80716 -26.303 -43.4146 30.3396 -9.80716 30.3396 5.48265 GPRESSAVG: 45314000 15.4658 -28.6013 -10.2639 -24.2719 -44.3007 30.0577 -8.93903 29.0212 5.75614 TIMING: 45314000 CPU: 64146, 0.00968267/step Wall: 64146, 0.00968267/step, 12.6036 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45314000 1934.2553 10497.6826 6928.1837 85.5521 -81507.8756 812.2216 0.0000 0.0000 24288.2692 -36961.7111 308.6585 -61249.9802 -36784.6692 310.8485 -123.1444 -105.4545 350334.4966 -7.7088 -7.6929 PRESSURE: 45314500 300.743 97.9763 195.14 97.9763 245.781 43.9827 195.14 43.9827 331.198 GPRESSURE: 45314500 388.769 44.5798 76.2313 0.305955 181.204 0.961192 79.0292 21.2845 335.331 PRESSAVG: 45314500 25.7949 3.07075 -23.4928 3.07075 -29.6297 0.740362 -23.4928 0.740362 14.3633 GPRESSAVG: 45314500 26.5822 3.89765 -24.4394 4.41093 -29.9771 0.673633 -24.7987 -0.556065 14.1494 TIMING: 45314500 CPU: 64150.8, 0.00964584/step Wall: 64150.8, 0.00964585/step, 12.5543 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45314500 1895.5421 10285.7863 6868.0419 100.0377 -81356.4346 658.0490 0.0000 0.0000 24253.8913 -37295.0864 308.2216 -61548.9777 -37115.5634 309.7214 292.5739 301.7680 350704.4265 3.5095 3.5848 LDB: ============= START OF LOAD BALANCING ============== 64153 LDB: ============== END OF LOAD BALANCING =============== 64153 LDB: =============== DONE WITH MIGRATION ================ 64153 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64153.4 LDB: Largest compute 100 load 0.042449 is 12.8% of average load 0.330517 LDB: Average compute 0.012447 is 3.8% of average load 0.330517 LDB: TIME 64153.4 LOAD: AVG 0.330517 MAX 0.359797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64153.4 LOAD: AVG 0.330517 MAX 0.359797 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64153.4 LOAD: AVG 0.330517 MAX 0.349118 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64153.4 LDB: =============== DONE WITH MIGRATION ================ 64153.4 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 253.102 -168.043 -203.297 -168.043 663.967 -130.456 -203.297 -130.456 692.488 GPRESSURE: 45315000 259.857 -181.141 -188.314 50.207 643.45 -28.5407 -222.429 -115.871 710.384 PRESSAVG: 45315000 -42.9649 -8.45838 6.04048 -8.45838 32.1239 -83.4737 6.04048 -83.4737 23.1732 GPRESSAVG: 45315000 -46.1926 -7.43092 5.66215 -10.2051 33.0604 -84.785 7.03314 -83.6998 25.1661 TIMING: 45315000 CPU: 64155.7, 0.00973414/step Wall: 64155.7, 0.00973414/step, 12.6679 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45315000 1879.0617 10474.3917 6873.5595 89.8706 -81606.3637 790.2107 0.0000 0.0000 24459.0996 -37040.1699 310.8294 -61499.2695 -36866.7734 309.9714 536.5189 537.8971 350834.3286 4.1107 4.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45315000 PRESSURE: 45315500 204.559 0.328666 193.37 0.328666 -15.223 -526.085 193.37 -526.085 316.587 GPRESSURE: 45315500 357.977 76.2382 -14.7026 -220.691 -91.211 -557.11 288.465 -179.344 342.503 PRESSAVG: 45315500 -6.78393 -21.4979 93.609 -21.4979 1.806 20.9353 93.609 20.9353 13.6865 GPRESSAVG: 45315500 -5.64088 -22.2237 95.2487 -21.4255 0.0871438 20.6369 92.1903 21.8319 14.305 TIMING: 45315500 CPU: 64160.5, 0.00964732/step Wall: 64160.5, 0.00964732/step, 12.5536 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45315500 1884.5905 10388.9553 6878.6001 94.5083 -81563.9104 769.8135 0.0000 0.0000 24281.4152 -37266.0276 308.5714 -61547.4428 -37086.6747 309.3210 168.6412 203.0898 350056.0851 2.9029 2.9171 PRESSURE: 45316000 400.216 -124.116 103.988 -124.116 -35.0317 305.979 103.988 305.979 -74.4984 GPRESSURE: 45316000 392.643 -177.59 120.716 -37.2789 -34.7828 377.694 46.9319 316.462 -30.4061 PRESSAVG: 45316000 2.76286 -12.5309 44.534 -12.5309 47.3035 -62.5959 44.534 -62.5959 -7.13553 GPRESSAVG: 45316000 2.78396 -15.2604 43.7953 -12.8019 47.4432 -62.2462 45.8312 -63.8071 -7.50774 TIMING: 45316000 CPU: 64165.3, 0.0096772/step Wall: 64165.3, 0.0096772/step, 12.5911 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45316000 1937.6673 10321.6768 6908.9624 95.4321 -81744.1442 933.7413 0.0000 0.0000 24428.1568 -37118.5076 310.4362 -61546.6644 -36931.9633 309.2785 96.8951 109.1514 350528.5098 14.3103 14.2398 LDB: ============= START OF LOAD BALANCING ============== 64168.5 LDB: ============== END OF LOAD BALANCING =============== 64168.5 LDB: =============== DONE WITH MIGRATION ================ 64168.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64168.9 LDB: Largest compute 133 load 0.042422 is 12.9% of average load 0.328554 LDB: Average compute 0.012423 is 3.8% of average load 0.328554 LDB: TIME 64168.9 LOAD: AVG 0.328554 MAX 0.357976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64168.9 LOAD: AVG 0.328554 MAX 0.357976 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64168.9 LOAD: AVG 0.328554 MAX 0.347497 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64168.9 LDB: =============== DONE WITH MIGRATION ================ 64168.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45316500 -624.067 -430.153 94.395 -430.153 -353.524 200.855 94.395 200.855 -696.563 GPRESSURE: 45316500 -617.265 -501.437 106.586 -418.721 -495.874 119.263 226.483 245.481 -535.929 PRESSAVG: 45316500 12.8104 -1.60989 28.3736 -1.60989 17.5903 0.427972 28.3736 0.427972 -7.51111 GPRESSAVG: 45316500 12.9478 -1.66806 28.381 -3.51276 17.2245 0.477127 30.4677 0.53558 -7.50612 TIMING: 45316500 CPU: 64170.2, 0.0097391/step Wall: 64170.2, 0.0097391/step, 12.6703 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45316500 1959.5676 10459.9268 6875.0525 100.3940 -81626.7891 584.8739 0.0000 0.0000 24459.1780 -37187.7963 310.8304 -61646.9742 -37008.8958 309.5355 -558.0512 -549.6895 351307.6981 7.6299 7.5554 PRESSURE: 45317000 525.224 345.47 48.8567 345.47 -40.8361 -226.482 48.8567 -226.482 644.951 GPRESSURE: 45317000 659.848 90.4171 117.602 174.584 66.1019 -151.874 -184.99 -235.22 519.693 PRESSAVG: 45317000 -3.4528 20.372 80.8761 20.372 11.6808 -72.4382 80.8761 -72.4382 -24.0964 GPRESSAVG: 45317000 -4.60919 20.0111 81.0833 20.8387 11.6705 -72.4722 81.5803 -73.1443 -22.6024 TIMING: 45317000 CPU: 64175, 0.00963569/step Wall: 64175, 0.00963569/step, 12.5344 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45317000 1833.6628 10505.6353 6851.2676 90.9159 -81536.0765 761.8642 0.0000 0.0000 24414.4821 -37078.2487 310.2624 -61492.7308 -36901.4879 309.9983 376.4461 415.2142 351155.3023 -5.2894 -5.1804 PRESSURE: 45317500 358.678 118.756 168.844 118.756 341.1 -162.091 168.844 -162.091 161.414 GPRESSURE: 45317500 265.558 68.2732 101.251 69.1142 353.13 -118.017 -43.5026 -131.413 268.671 PRESSAVG: 45317500 3.60484 39.3826 49.6527 39.3826 -36.0339 21.5236 49.6527 21.5236 -31.3523 GPRESSAVG: 45317500 4.77628 42.856 49.5374 37.3909 -36.164 21.0214 49.3002 21.7427 -32.389 TIMING: 45317500 CPU: 64179.9, 0.00969252/step Wall: 64179.9, 0.00969252/step, 12.607 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45317500 1918.5941 10445.0806 6887.8443 87.8148 -81698.0781 796.1544 0.0000 0.0000 24507.8839 -37054.7059 311.4494 -61562.5898 -36873.9700 310.3883 287.0641 295.7868 348767.8815 -21.2605 -21.2589 LDB: ============= START OF LOAD BALANCING ============== 64184 LDB: ============== END OF LOAD BALANCING =============== 64184 LDB: =============== DONE WITH MIGRATION ================ 64184 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64184.4 LDB: Largest compute 78 load 0.042994 is 13.0% of average load 0.330123 LDB: Average compute 0.012472 is 3.8% of average load 0.330123 LDB: TIME 64184.4 LOAD: AVG 0.330123 MAX 0.351866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64184.4 LOAD: AVG 0.330123 MAX 0.351866 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64184.4 LOAD: AVG 0.330123 MAX 0.349473 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64184.4 LDB: =============== DONE WITH MIGRATION ================ 64184.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45318000 601.227 94.8322 120.814 94.8322 267.477 -486.669 120.814 -486.669 -83.1899 GPRESSURE: 45318000 483.455 175.178 149.442 -177.689 364.693 -598.351 -18.2358 -412.344 -31.4964 PRESSAVG: 45318000 40.5467 13.2909 34.2789 13.2909 4.8798 -26.3395 34.2789 -26.3395 21.473 GPRESSAVG: 45318000 39.7287 15.2234 34.2891 14.2653 4.15976 -25.1804 34.1125 -28.3206 22.2375 TIMING: 45318000 CPU: 64184.7, 0.00964956/step Wall: 64184.7, 0.00964956/step, 12.5498 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45318000 1901.7601 10490.2286 6864.1369 88.0938 -81248.5481 686.7484 0.0000 0.0000 24062.4643 -37155.1160 305.7889 -61217.5803 -36978.6418 310.7039 261.8382 272.2173 352292.3413 22.2998 22.0420 PRESSURE: 45318500 -109.283 88.4614 96.0755 88.4614 190.643 -435.17 96.0755 -435.17 109.358 GPRESSURE: 45318500 -134.006 11.328 127.712 319.144 319.855 -247.107 70.5427 -486.99 59.5043 PRESSAVG: 45318500 3.79978 12.7759 -12.7101 12.7759 -26.0491 -64.9555 -12.7101 -64.9555 6.34684 GPRESSAVG: 45318500 4.52828 13.2053 -14.8175 11.5795 -26.0844 -64.4065 -12.7799 -65.1592 5.55794 TIMING: 45318500 CPU: 64189.5, 0.0095781/step Wall: 64189.5, 0.0095781/step, 12.4555 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45318500 1845.9769 10408.5476 6872.4749 93.0250 -81311.2543 527.4997 0.0000 0.0000 24174.4027 -37389.3275 307.2115 -61563.7302 -37211.0257 308.3409 63.5729 81.7842 350732.4719 -5.3008 -5.3327 PRESSURE: 45319000 -520.935 84.0483 14.2336 84.0483 -64.7421 59.364 14.2336 59.364 49.4915 GPRESSURE: 45319000 -464.291 65.8956 120.319 130.99 -22.6293 -7.62841 -102.108 293.171 -1.61908 PRESSAVG: 45319000 6.16074 45.0658 -21.4045 45.0658 39.8344 -4.47884 -21.4045 -4.47884 12.0243 GPRESSAVG: 45319000 5.60069 45.8302 -21.7029 43.9049 41.1555 -4.94298 -23.3301 -5.05279 11.5775 TIMING: 45319000 CPU: 64194.3, 0.00965901/step Wall: 64194.3, 0.00965901/step, 12.5594 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45319000 1908.0474 10357.4697 6892.0280 103.6799 -81917.4147 812.1562 0.0000 0.0000 24419.4711 -37424.5623 310.3258 -61844.0334 -37250.2052 309.3525 -178.7285 -162.8464 349089.0902 19.3398 19.4446 LDB: ============= START OF LOAD BALANCING ============== 64199.4 LDB: ============== END OF LOAD BALANCING =============== 64199.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64199.4 LDB: ============= START OF LOAD BALANCING ============== 64199.8 LDB: Largest compute 98 load 0.045572 is 13.8% of average load 0.330740 LDB: Average compute 0.012435 is 3.8% of average load 0.330740 LDB: TIME 64199.8 LOAD: AVG 0.33074 MAX 0.352556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64199.8 LOAD: AVG 0.33074 MAX 0.352556 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64199.8 LOAD: AVG 0.33074 MAX 0.349321 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64199.8 LDB: =============== DONE WITH MIGRATION ================ 64199.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45319500 -259.974 93.095 100.694 93.095 16.8951 -190.831 100.694 -190.831 253.817 GPRESSURE: 45319500 -289.413 16.4272 -81.554 193.199 -64.0883 -55.2599 104.697 -207.595 351.968 PRESSAVG: 45319500 -28.8524 76.9718 -54.7751 76.9718 74.8409 27.5056 -54.7751 27.5056 6.21735 GPRESSAVG: 45319500 -30.2167 74.6352 -52.2074 79.3702 73.7068 28.1409 -54.9214 26.9451 6.29056 TIMING: 45319500 CPU: 64199.2, 0.00974139/step Wall: 64199.2, 0.00974139/step, 12.6652 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45319500 1894.3346 10601.1027 6909.1756 95.4980 -81699.7861 590.4251 0.0000 0.0000 24256.4292 -37352.8208 308.2539 -61609.2500 -37168.3873 308.5376 3.5794 -0.5109 350251.3600 17.4019 16.5935 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 48.2815 -184.012 201.671 -184.012 -94.5675 -178.537 201.671 -178.537 112.999 GPRESSURE: 45320000 69.9898 -157.457 43.8187 -46.0916 -22.8145 -136.153 52.0986 -242.641 6.88177 PRESSAVG: 45320000 33.6145 -7.41395 -7.0128 -7.41395 34.705 -12.0561 -7.0128 -12.0561 31.1978 GPRESSAVG: 45320000 34.5102 -8.82255 -8.94415 -6.86849 36.3419 -13.5665 -5.20957 -12.3577 30.7283 TIMING: 45320000 CPU: 64204.1, 0.0097247/step Wall: 64204.1, 0.0097247/step, 12.6421 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45320000 1931.2179 10483.1117 6892.8940 97.2822 -81713.1848 638.0265 0.0000 0.0000 24564.2238 -37106.4287 312.1654 -61670.6525 -36934.6925 309.9266 22.2378 18.0190 349095.7994 33.1724 33.8601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45320000 PRESSURE: 45320500 39.6623 -105.43 -126.62 -105.43 -233.386 133.801 -126.62 133.801 -358.856 GPRESSURE: 45320500 112.177 -87.7163 -89.2584 -29.6002 -250.03 144.724 -1.77751 54.2526 -355.148 PRESSAVG: 45320500 36.3865 -52.5898 -10.6513 -52.5898 -9.59867 10.9758 -10.6513 10.9758 26.5311 GPRESSAVG: 45320500 35.2649 -50.3162 -8.3634 -52.9892 -12.4054 12.6601 -8.65281 10.5126 27.4333 TIMING: 45320500 CPU: 64208.9, 0.00970874/step Wall: 64208.9, 0.00970874/step, 12.62 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45320500 1921.7972 10540.0749 6858.6497 92.4747 -81586.0658 784.3807 0.0000 0.0000 24370.7059 -37017.9827 309.7061 -61388.6886 -36839.8147 310.2994 -184.1931 -164.3334 351160.6834 17.7730 16.7643 LDB: ============= START OF LOAD BALANCING ============== 64215 LDB: ============== END OF LOAD BALANCING =============== 64215 LDB: =============== DONE WITH MIGRATION ================ 64215 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64215.4 LDB: Largest compute 78 load 0.042977 is 13.1% of average load 0.328513 LDB: Average compute 0.012457 is 3.8% of average load 0.328513 LDB: TIME 64215.4 LOAD: AVG 0.328513 MAX 0.351773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64215.4 LOAD: AVG 0.328513 MAX 0.351773 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64215.4 LOAD: AVG 0.328513 MAX 0.347335 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64215.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64215.4 PRESSURE: 45321000 234.52 28.6923 -158.299 28.6923 648.297 -176.624 -158.299 -176.624 -91.9703 GPRESSURE: 45321000 271.956 47.5246 -90.7738 15.3967 587.719 -144.319 -26.5166 -35.7185 -46.9351 PRESSAVG: 45321000 -17.6536 -27.8105 -18.5424 -27.8105 78.4604 57.7875 -18.5424 57.7875 -9.51116 GPRESSAVG: 45321000 -17.8347 -27.9169 -19.1917 -28.8352 79.6485 58.4001 -19.2465 56.5914 -10.3968 TIMING: 45321000 CPU: 64213.8, 0.00973008/step Wall: 64213.8, 0.00973008/step, 12.6464 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45321000 1898.7080 10385.5812 6927.5830 89.5487 -81523.7419 691.6988 0.0000 0.0000 24444.8007 -37085.8215 310.6477 -61530.6222 -36913.8800 309.7478 263.6155 270.9132 350913.5600 17.0985 17.1390 PRESSURE: 45321500 -395.939 172.664 205.814 172.664 -105.997 108.516 205.814 108.516 214.89 GPRESSURE: 45321500 -353.446 49.1379 127.576 125.69 -181.62 44.2706 55.9343 -45.2004 331.126 PRESSAVG: 45321500 -9.75936 15.1225 -47.262 15.1225 69.3233 3.99384 -47.262 3.99384 12.3608 GPRESSAVG: 45321500 -8.18131 13.1228 -48.6898 16.3031 67.8376 3.60541 -47.3919 3.18031 13.2703 TIMING: 45321500 CPU: 64218.6, 0.00966323/step Wall: 64218.6, 0.00966323/step, 12.5582 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45321500 1881.5713 10541.9366 6891.1488 83.4840 -81426.8226 662.4497 0.0000 0.0000 24470.4304 -36895.8019 310.9734 -61366.2323 -36728.4283 310.1970 -95.6821 -67.9800 350755.8960 23.9749 24.3088 PRESSURE: 45322000 -389.235 -121.201 -287.415 -121.201 253.268 -271.469 -287.415 -271.469 -377.091 GPRESSURE: 45322000 -480.233 -185.369 -359.428 -41.5692 257.037 -168.565 -199.07 -367.693 -288.978 PRESSAVG: 45322000 -1.79191 -38.1644 -5.74562 -38.1644 63.2183 33.0777 -5.74562 33.0777 2.30226 GPRESSAVG: 45322000 -3.62587 -36.4592 -7.20914 -39.171 63.9627 33.4657 -6.77767 30.2236 1.32674 TIMING: 45322000 CPU: 64223.5, 0.00970015/step Wall: 64223.5, 0.00970015/step, 12.6048 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45322000 1960.6772 10449.1304 6918.5465 93.7507 -81462.2907 571.4383 0.0000 0.0000 24608.4348 -36860.3129 312.7272 -61468.7476 -36675.2626 311.1299 -171.0192 -170.7246 350356.6391 21.2429 20.5545 PRESSURE: 45322500 735.582 85.9407 237.484 85.9407 280.835 274.028 237.484 274.028 -263.834 GPRESSURE: 45322500 687.262 109.804 272.718 97.7949 305.365 237.88 205.012 255.744 -222.3 PRESSAVG: 45322500 31.16 -27.7787 46.1776 -27.7787 27.9668 37.0056 46.1776 37.0056 -18.3252 GPRESSAVG: 45322500 31.5792 -29.5091 45.7435 -25.1891 26.9937 34.9967 46.2041 40.2253 -19.7879 TIMING: 45322500 CPU: 64228.3, 0.00971885/step Wall: 64228.3, 0.00971885/step, 12.6278 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45322500 1906.7038 10562.0468 6919.2420 90.0755 -81770.7193 775.0395 0.0000 0.0000 24493.1416 -37024.4702 311.2620 -61517.6117 -36845.9399 310.9728 250.8609 256.7753 351100.8438 13.6005 12.9283 LDB: ============= START OF LOAD BALANCING ============== 64230.5 LDB: ============== END OF LOAD BALANCING =============== 64230.5 LDB: =============== DONE WITH MIGRATION ================ 64230.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64230.9 LDB: Largest compute 98 load 0.043411 is 13.2% of average load 0.328864 LDB: Average compute 0.012451 is 3.8% of average load 0.328864 LDB: TIME 64230.9 LOAD: AVG 0.328864 MAX 0.359964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64230.9 LOAD: AVG 0.328864 MAX 0.359964 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64230.9 LOAD: AVG 0.328864 MAX 0.348188 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64230.9 LDB: =============== DONE WITH MIGRATION ================ 64230.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45323000 -14.3854 -138.85 -173.586 -138.85 -315.216 205.107 -173.586 205.107 -312.351 GPRESSURE: 45323000 20.06 -202.058 -10.8577 -268.018 -454.02 232.47 -217.029 153.277 -177.765 PRESSAVG: 45323000 34.2568 -4.7832 39.4366 -4.7832 -49.0795 71.823 39.4366 71.823 16.3155 GPRESSAVG: 45323000 33.3876 -3.15018 38.7196 -6.47819 -50.2021 72.2782 42.0634 72.0978 16.5382 TIMING: 45323000 CPU: 64233.2, 0.00974962/step Wall: 64233.2, 0.00974963/step, 12.6664 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45323000 1942.8267 10480.6442 6931.7050 88.1658 -81232.4892 559.2014 0.0000 0.0000 24551.7640 -36678.1822 312.0070 -61229.9462 -36508.1247 310.7640 -213.9842 -203.9084 351287.3171 0.4976 -0.0921 PRESSURE: 45323500 -303.088 84.5053 181.824 84.5053 -101.245 199.595 181.824 199.595 32.8558 GPRESSURE: 45323500 -331.906 37.6155 191.472 79.8193 32.2651 394.942 253.44 -20.9707 -1.97413 PRESSAVG: 45323500 -3.31069 -13.2465 -57.3026 -13.2465 6.28344 55.3676 -57.3026 55.3676 -13.0763 GPRESSAVG: 45323500 -5.43867 -14.4345 -56.2571 -13.5484 7.98851 54.7841 -57.6233 53.408 -13.4852 TIMING: 45323500 CPU: 64238, 0.009673/step Wall: 64238, 0.009673/step, 12.5655 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45323500 1865.2589 10492.8005 6898.8918 93.5113 -81080.1684 629.1185 0.0000 0.0000 24389.8716 -36710.7158 309.9497 -61100.5874 -36540.7060 311.5641 -123.8258 -100.5383 351854.7398 -3.3679 -3.6451 PRESSURE: 45324000 -770.855 40.4974 450.897 40.4974 -343.983 108.055 450.897 108.055 344.851 GPRESSURE: 45324000 -510.723 108.977 248.763 139.435 -386.317 239.644 295.433 80.6257 183.613 PRESSAVG: 45324000 -83.1007 11.4274 -27.8389 11.4274 74.9144 22.2925 -27.8389 22.2925 -5.87833 GPRESSAVG: 45324000 -85.1198 12.1293 -26.4581 10.2997 73.4762 22.9895 -28.5089 25.9293 -4.29362 TIMING: 45324000 CPU: 64242.9, 0.00965375/step Wall: 64242.9, 0.00965375/step, 12.5392 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45324000 1962.7570 10476.8247 6927.0172 95.1972 -81320.6690 689.8254 0.0000 0.0000 24362.5471 -36806.5004 309.6024 -61169.0474 -36624.7250 311.8230 -256.6624 -237.8088 351441.7867 -4.6882 -5.3124 LDB: ============= START OF LOAD BALANCING ============== 64246 LDB: ============== END OF LOAD BALANCING =============== 64246 LDB: =============== DONE WITH MIGRATION ================ 64246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64246.4 LDB: Largest compute 2631 load 0.043993 is 13.4% of average load 0.328746 LDB: Average compute 0.012438 is 3.8% of average load 0.328746 LDB: TIME 64246.4 LOAD: AVG 0.328746 MAX 0.365356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64246.4 LOAD: AVG 0.328746 MAX 0.365356 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64246.4 LOAD: AVG 0.328746 MAX 0.348122 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64246.4 LDB: =============== DONE WITH MIGRATION ================ 64246.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45324500 -200.242 259.342 39.9057 259.342 174.314 222.228 39.9057 222.228 -311.518 GPRESSURE: 45324500 -232.819 280.403 55.2849 287.661 227.242 139.839 -57.1489 219.287 -325.526 PRESSAVG: 45324500 -27.2077 -6.49341 -45.323 -6.49341 -38.8539 0.242817 -45.323 0.242817 -0.0409733 GPRESSAVG: 45324500 -26.2106 -7.99565 -46.5291 -7.2061 -40.3852 1.05776 -45.5534 -0.593872 -0.227209 TIMING: 45324500 CPU: 64247.7, 0.00973187/step Wall: 64247.7, 0.00973187/step, 12.6393 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45324500 1859.9960 10412.6658 6863.5400 91.7386 -81013.1570 434.7975 0.0000 0.0000 24410.5606 -36939.8584 310.2126 -61350.4190 -36769.9721 310.7590 -112.4820 -110.3675 349897.9419 -22.0342 -22.2743 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 -179.978 -227.821 -127.291 -227.821 28.768 -45.536 -127.291 -45.536 374.496 GPRESSURE: 45325000 -110.9 -238.815 37.2909 -294.088 45.2846 -59.136 -139.153 -47.7993 376.498 PRESSAVG: 45325000 -18.6614 37.6026 -49.3275 37.6026 -14.2418 58.1594 -49.3275 58.1594 3.95443 GPRESSAVG: 45325000 -19.2925 41.1132 -47.7275 36.617 -13.0622 57.2086 -50.894 60.1592 4.93272 TIMING: 45325000 CPU: 64252.7, 0.0100426/step Wall: 64252.7, 0.0100426/step, 13.0414 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45325000 1902.4720 10426.2081 6869.1391 82.4240 -81462.4363 676.6583 0.0000 0.0000 24620.9844 -36884.5505 312.8867 -61505.5349 -36694.9947 311.2925 74.4285 103.6277 350544.8611 -9.6496 -9.1407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45325000 PRESSURE: 45325500 -270.917 133.157 -370.723 133.157 3.60271 238.017 -370.723 238.017 381.851 GPRESSURE: 45325500 -61.0731 258.325 -414.909 207.796 9.45262 295.275 -295.684 300.965 283.183 PRESSAVG: 45325500 -69.7336 1.54549 -1.51258 1.54549 90.5286 35.2151 -1.51258 35.2151 -4.04875 GPRESSAVG: 45325500 -67.643 1.4555 -0.414395 1.69863 90.2192 36.9999 -0.763508 33.8926 -5.15645 TIMING: 45325500 CPU: 64257.6, 0.00971885/step Wall: 64257.6, 0.00971885/step, 12.6197 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45325500 1929.1308 10481.5481 6857.1637 100.0165 -81263.7628 513.2245 0.0000 0.0000 24356.1706 -37026.5085 309.5214 -61382.6792 -36851.8691 310.9486 38.1788 77.1875 349923.2581 5.5821 5.8066 LDB: ============= START OF LOAD BALANCING ============== 64261.7 LDB: ============== END OF LOAD BALANCING =============== 64261.7 LDB: =============== DONE WITH MIGRATION ================ 64261.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64262.1 LDB: Largest compute 2522 load 0.043320 is 13.1% of average load 0.329677 LDB: Average compute 0.012460 is 3.8% of average load 0.329677 LDB: TIME 64262.1 LOAD: AVG 0.329677 MAX 0.349919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64262.1 LOAD: AVG 0.329677 MAX 0.349919 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64262.1 LOAD: AVG 0.329677 MAX 0.349099 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64262.1 LDB: =============== DONE WITH MIGRATION ================ 64262.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45326000 -94.9418 -83.8126 -125.276 -83.8126 -610.957 275.892 -125.276 275.892 98.5436 GPRESSURE: 45326000 -66.2491 -132.323 -32.1065 -144.207 -422.213 150.911 72.8109 103.463 -62.0838 PRESSAVG: 45326000 25.7843 -31.4334 -74.1667 -31.4334 -21.8796 -4.34988 -74.1667 -4.34988 -58.4003 GPRESSAVG: 45326000 24.8855 -32.2956 -75.2235 -32.7777 -22.6226 -4.9426 -73.0337 -5.14903 -57.8429 TIMING: 45326000 CPU: 64262.5, 0.00972469/step Wall: 64262.5, 0.00972469/step, 12.6259 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45326000 1888.0019 10452.7249 6941.1467 87.9653 -81224.1833 480.6743 0.0000 0.0000 24427.5436 -36946.1265 310.4284 -61373.6701 -36764.0149 311.3018 -202.4516 -183.5152 352051.2426 -18.1652 -18.5267 PRESSURE: 45326500 -317.13 28.0856 -236.574 28.0856 -401.55 -209.287 -236.574 -209.287 -5.74523 GPRESSURE: 45326500 -307.998 -181.529 -308.321 -27.1239 -416.954 -284.717 -233.938 -227.997 -26.8127 PRESSAVG: 45326500 13.4118 0.980672 -57.5226 0.980672 -4.12706 11.534 -57.5226 11.534 -13.1123 GPRESSAVG: 45326500 14.8915 -1.40724 -57.4836 2.06037 -4.18173 13.1853 -59.2249 10.21 -14.3485 TIMING: 45326500 CPU: 64267.3, 0.009741/step Wall: 64267.3, 0.009741/step, 12.6457 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45326500 1888.6733 10548.8117 6830.1466 87.6164 -81199.9691 471.2393 0.0000 0.0000 24295.2851 -37078.1966 308.7476 -61373.4817 -36906.7544 310.5150 -241.4749 -250.5883 351151.1715 -1.2759 -1.2129 PRESSURE: 45327000 -635.23 -94.8833 -316.373 -94.8833 -429.004 -155.984 -316.373 -155.984 -407.226 GPRESSURE: 45327000 -609.93 64.078 -306.545 28.4435 -352.532 -152.302 -229.616 -273.243 -500.644 PRESSAVG: 45327000 27.4764 -61.4387 -66.0178 -61.4387 -18.825 -32.355 -66.0178 -32.355 -13.6383 GPRESSAVG: 45327000 28.3002 -59.9385 -65.82 -60.8138 -19.6537 -32.4382 -65.9061 -31.8967 -14.4047 TIMING: 45327000 CPU: 64272.2, 0.00978002/step Wall: 64272.2, 0.00978002/step, 12.695 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45327000 1896.3413 10513.2801 6940.9672 94.0187 -81148.5002 317.9261 0.0000 0.0000 24468.1371 -36917.8298 310.9443 -61385.9668 -36745.3381 311.4455 -490.4868 -487.7020 350256.6719 -1.6623 -1.9194 LDB: ============= START OF LOAD BALANCING ============== 64277.3 LDB: ============== END OF LOAD BALANCING =============== 64277.3 LDB: =============== DONE WITH MIGRATION ================ 64277.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64277.7 LDB: Largest compute 694 load 0.044478 is 13.5% of average load 0.330485 LDB: Average compute 0.012462 is 3.8% of average load 0.330485 LDB: TIME 64277.7 LOAD: AVG 0.330485 MAX 0.355598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64277.7 LOAD: AVG 0.330485 MAX 0.355598 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64277.7 LOAD: AVG 0.330485 MAX 0.349963 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64277.7 LDB: =============== DONE WITH MIGRATION ================ 64277.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45327500 583.811 282.74 -250.215 282.74 396.196 195.698 -250.215 195.698 271.673 GPRESSURE: 45327500 501.452 269.388 -371.186 238.104 517.906 260.12 -239.766 18.5093 272.678 PRESSAVG: 45327500 46.6279 17.3297 -26.0926 17.3297 -55.3272 -81.072 -26.0926 -81.072 4.30489 GPRESSAVG: 45327500 46.4854 14.2196 -25.6854 16.9849 -56.5288 -81.9473 -25.6316 -80.6462 4.21683 TIMING: 45327500 CPU: 64277.1, 0.00979192/step Wall: 64277.1, 0.00979192/step, 12.7091 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45327500 1919.7500 10536.8940 6879.8833 82.9885 -81357.7691 651.2882 0.0000 0.0000 24662.6152 -36624.3500 313.4157 -61286.9651 -36459.8307 311.8438 417.2264 430.6787 349937.8032 -1.4648 -1.9422 PRESSURE: 45328000 225.153 -354.081 -313.144 -354.081 263.717 129.619 -313.144 129.619 809.158 GPRESSURE: 45328000 223.147 -218.804 -417.872 -315.486 362.11 106.795 -359.825 37.8373 721.757 PRESSAVG: 45328000 44.0942 -55.1681 -12.621 -55.1681 -26.2963 -3.11585 -12.621 -3.11585 1.85465 GPRESSAVG: 45328000 42.7268 -53.7761 -9.89153 -55.7074 -27.0262 -3.17718 -12.9202 -4.11464 2.13777 TIMING: 45328000 CPU: 64282, 0.00973127/step Wall: 64282, 0.00973127/step, 12.629 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45328000 1890.8527 10455.8138 6910.5627 95.8674 -81448.9390 816.7992 0.0000 0.0000 24248.0145 -37031.0287 308.1469 -61279.0432 -36858.4036 311.4421 432.6760 435.6716 350701.3660 6.5509 5.9461 PRESSURE: 45328500 -351.926 -10.2513 -19.6251 -10.2513 -29.9324 -101.443 -19.6251 -101.443 324.601 GPRESSURE: 45328500 -347.953 -131.786 -44.2614 -51.023 26.4686 -66.2022 -156.594 -175.595 256.645 PRESSAVG: 45328500 21.9072 -59.1904 -44.541 -59.1904 -33.0143 -37.0113 -44.541 -37.0113 5.53435 GPRESSAVG: 45328500 23.1962 -58.4183 -43.2534 -61.2171 -33.0601 -38.3767 -42.8872 -36.9747 2.98249 TIMING: 45328500 CPU: 64286.8, 0.00972636/step Wall: 64286.8, 0.00972636/step, 12.6213 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45328500 1925.0813 10535.3390 6929.9919 95.4606 -81493.9825 603.3158 0.0000 0.0000 24410.8547 -36993.9391 310.2163 -61404.7938 -36820.1763 310.2555 -19.0859 -21.6130 349809.8295 -1.8576 -2.2938 LDB: ============= START OF LOAD BALANCING ============== 64292.9 LDB: ============== END OF LOAD BALANCING =============== 64292.9 LDB: =============== DONE WITH MIGRATION ================ 64292.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64293.3 LDB: Largest compute 100 load 0.045776 is 13.8% of average load 0.331408 LDB: Average compute 0.012509 is 3.8% of average load 0.331408 LDB: TIME 64293.3 LOAD: AVG 0.331408 MAX 0.354602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64293.3 LOAD: AVG 0.331408 MAX 0.354602 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64293.3 LOAD: AVG 0.331408 MAX 0.350831 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64293.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64293.3 PRESSURE: 45329000 297.426 15.6476 -128.794 15.6476 -18.3677 87.2515 -128.794 87.2515 159.45 GPRESSURE: 45329000 286.82 -54.893 -120.103 -77.1186 -58.6485 76.6022 -224.484 99.9823 282.852 PRESSAVG: 45329000 15.9481 -27.951 -58.5923 -27.951 -36.3649 12.7348 -58.5923 12.7348 -23.5429 GPRESSAVG: 45329000 16.9822 -27.5272 -59.2861 -26.4208 -37.3665 13.7326 -59.2703 14.5274 -23.6518 TIMING: 45329000 CPU: 64291.7, 0.00975632/step Wall: 64291.7, 0.00975632/step, 12.6588 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45329000 1898.2255 10360.2852 6889.4441 80.8581 -81776.8710 727.7880 0.0000 0.0000 24314.6151 -37505.6550 308.9933 -61820.2701 -37323.1593 309.2798 146.1693 170.3412 349777.1397 -14.6532 -14.6787 PRESSURE: 45329500 -256.818 46.2113 -104.205 46.2113 187.043 136.839 -104.205 136.839 -187.541 GPRESSURE: 45329500 -414.86 67.6491 18.5765 102.641 250.899 176.733 -87.9023 114.793 -102.731 PRESSAVG: 45329500 16.082 -14.7608 -62.2112 -14.7608 57.6568 70.4756 -62.2112 70.4756 5.67855 GPRESSAVG: 45329500 16.1742 -13.457 -62.4619 -15.8906 58.8465 70.2473 -62.416 70.1497 6.84877 TIMING: 45329500 CPU: 64296.6, 0.00970775/step Wall: 64296.6, 0.00970775/step, 12.5945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45329500 1960.3214 10370.5817 6860.0692 80.9118 -81644.7019 758.0208 0.0000 0.0000 24498.4312 -37116.3659 311.3293 -61614.7971 -36933.3438 309.3844 -85.7720 -88.8974 349452.5572 26.4725 27.2898 WRITING COORDINATES TO DCD FILE AT STEP 45330000 WRITING COORDINATES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45330000 142.934 -121.2 93.0313 -121.2 110.848 10.9221 93.0313 10.9221 76.3677 GPRESSURE: 45330000 169.403 -310.164 -11.6317 -100.309 81.7726 -47.4589 322.808 -1.61069 102.966 PRESSAVG: 45330000 20.1399 28.6542 -30.6903 28.6542 -29.5154 0.421208 -30.6903 0.421208 -8.5906 GPRESSAVG: 45330000 21.0691 28.6289 -29.4805 28.8889 -30.8306 -1.19645 -31.1816 -0.721766 -8.95644 TIMING: 45330000 CPU: 64301.5, 0.00974608/step Wall: 64301.5, 0.00974608/step, 12.6428 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45330000 1922.1990 10408.4550 6881.5829 89.4092 -81334.9237 755.8726 0.0000 0.0000 24388.8252 -36888.5799 309.9364 -61277.4051 -36720.3167 310.5040 110.0499 118.0472 350381.8045 -5.9887 -6.2393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45330000 PRESSURE: 45330500 -485.566 -138.022 133.573 -138.022 -292.444 154.018 133.573 154.018 -254.725 GPRESSURE: 45330500 -497.579 -143 117.781 -85.9522 -110.076 197.456 20.1833 172.804 -298.195 PRESSAVG: 45330500 46.2494 14.3505 -30.3524 14.3505 38.426 37.5627 -30.3524 37.5627 -1.17301 GPRESSAVG: 45330500 47.3301 13.6022 -30.7067 14.6016 37.9369 40.3691 -28.9554 35.1057 -0.633863 TIMING: 45330500 CPU: 64306.3, 0.00968932/step Wall: 64306.3, 0.00968932/step, 12.5679 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45330500 1910.2948 10436.5102 6850.0998 84.3365 -81499.9092 754.1501 0.0000 0.0000 24540.0957 -36924.4221 311.8587 -61464.5177 -36755.8324 311.5528 -344.2450 -301.9502 351056.4415 27.8341 28.2111 LDB: ============= START OF LOAD BALANCING ============== 64308.5 LDB: ============== END OF LOAD BALANCING =============== 64308.5 LDB: =============== DONE WITH MIGRATION ================ 64308.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64308.9 LDB: Largest compute 100 load 0.047068 is 14.3% of average load 0.330069 LDB: Average compute 0.012450 is 3.8% of average load 0.330069 LDB: TIME 64308.9 LOAD: AVG 0.330069 MAX 0.364206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64308.9 LOAD: AVG 0.330069 MAX 0.364206 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64308.9 LOAD: AVG 0.330069 MAX 0.349639 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64308.9 LDB: =============== DONE WITH MIGRATION ================ 64308.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45331000 -760.261 95.6154 65.0696 95.6154 29.3261 -86.7104 65.0696 -86.7104 -102.191 GPRESSURE: 45331000 -507.13 -54.9557 75.4504 -93.291 -51.8031 -104.704 140.237 -26.5459 -226.403 PRESSAVG: 45331000 28.5388 24.8276 -74.7552 24.8276 16.1991 24.061 -74.7552 24.061 9.36365 GPRESSAVG: 45331000 28.2897 23.1988 -75.7993 25.4104 17.5271 22.744 -72.7038 24.9588 9.76404 TIMING: 45331000 CPU: 64311.2, 0.00973659/step Wall: 64311.2, 0.00973659/step, 12.6278 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45331000 2018.7008 10377.7449 6877.0531 87.3275 -81427.0982 634.0066 0.0000 0.0000 24367.1931 -37065.0721 309.6615 -61432.2652 -36887.4844 310.5106 -277.7087 -261.7788 351159.3799 18.0338 18.5269 PRESSURE: 45331500 79.1579 645.937 -409.932 645.937 -95.9164 275.708 -409.932 275.708 44.6867 GPRESSURE: 45331500 6.64492 557.729 -382.84 413.442 -85.9342 229.462 -411.948 202.519 48.7913 PRESSAVG: 45331500 22.5642 29.4065 -7.68525 29.4065 -9.78977 -47.0986 -7.68525 -47.0986 26.5389 GPRESSAVG: 45331500 21.355 29.7637 -8.18418 29.3229 -8.47308 -47.5787 -9.43813 -45.0132 26.875 TIMING: 45331500 CPU: 64316.1, 0.00976695/step Wall: 64316.1, 0.00976696/step, 12.6658 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45331500 1888.5286 10349.2254 6849.8506 99.9095 -81328.7902 594.7717 0.0000 0.0000 24438.4305 -37108.0740 310.5668 -61546.5044 -36932.0747 309.3563 9.3094 -10.1660 350809.4239 13.1044 13.2523 PRESSURE: 45332000 -25.5591 105.596 -28.0718 105.596 -741.573 -322.615 -28.0718 -322.615 -127.448 GPRESSURE: 45332000 19.9586 268.863 -123.143 62.7632 -823.214 -228.367 50.2457 -238.917 -50.4969 PRESSAVG: 45332000 27.5284 53.2042 -19.8929 53.2042 -14.0087 -54.0088 -19.8929 -54.0088 4.0239 GPRESSAVG: 45332000 26.7433 54.5772 -20.4601 55.5263 -14.9177 -54.3703 -15.2765 -52.604 3.24057 TIMING: 45332000 CPU: 64320.9, 0.00978323/step Wall: 64320.9, 0.00978323/step, 12.6856 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45332000 1890.1376 10503.8722 6837.5048 87.0753 -81199.2569 454.8784 0.0000 0.0000 24504.9276 -36920.8610 311.4118 -61425.7886 -36751.2481 310.4883 -298.1935 -284.5842 350512.5742 5.8479 5.0221 LDB: ============= START OF LOAD BALANCING ============== 64324.1 LDB: ============== END OF LOAD BALANCING =============== 64324.1 LDB: =============== DONE WITH MIGRATION ================ 64324.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64324.5 LDB: Largest compute 2631 load 0.043203 is 13.1% of average load 0.329112 LDB: Average compute 0.012464 is 3.8% of average load 0.329112 LDB: TIME 64324.5 LOAD: AVG 0.329112 MAX 0.35524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64324.5 LOAD: AVG 0.329112 MAX 0.35524 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64324.5 LOAD: AVG 0.329112 MAX 0.348407 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64324.5 LDB: =============== DONE WITH MIGRATION ================ 64324.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45332500 363.069 338.845 -197.085 338.845 -29.1969 73.2571 -197.085 73.2571 779.582 GPRESSURE: 45332500 348.301 383.793 -22.5743 90.9853 -20.8303 149.538 52.2181 -19.1779 804.454 PRESSAVG: 45332500 46.1887 36.1365 -56.3762 36.1365 -39.5557 -52.8504 -56.3762 -52.8504 19.5139 GPRESSAVG: 45332500 45.9305 36.7086 -57.0131 37.1724 -38.6676 -50.896 -56.8541 -53.6244 19.621 TIMING: 45332500 CPU: 64325.8, 0.00972711/step Wall: 64325.8, 0.00972711/step, 12.6115 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45332500 1905.3839 10578.8516 6866.1332 89.4366 -81779.2086 933.9703 0.0000 0.0000 24444.7642 -36960.6688 310.6472 -61405.4330 -36776.5125 310.6974 371.1514 377.3080 350724.0493 8.7156 8.9613 PRESSURE: 45333000 385.142 155.667 -51.718 155.667 214.067 -78.5973 -51.718 -78.5973 395.95 GPRESSURE: 45333000 160.963 271.295 -159.495 167.961 485.241 -56.559 -217.159 8.73001 407.543 PRESSAVG: 45333000 34.4227 -12.6943 -3.01344 -12.6943 -40.0979 -19.7145 -3.01344 -19.7145 -17.103 GPRESSAVG: 45333000 34.4858 -12.0259 -0.548899 -14.2086 -41.5001 -21.8277 0.135573 -17.7714 -17.1745 TIMING: 45333000 CPU: 64330.6, 0.00966561/step Wall: 64330.6, 0.00966561/step, 12.5304 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45333000 1894.5305 10762.3079 6906.6616 99.1726 -81597.1745 784.7645 0.0000 0.0000 24583.9688 -36565.7685 312.4163 -61149.7373 -36396.2866 311.5172 331.7199 351.2490 350034.9985 -7.5927 -8.0629 PRESSURE: 45333500 363.965 331.925 -290.732 331.925 -95.9441 205.254 -290.732 205.254 -279.206 GPRESSURE: 45333500 223.206 282.963 -369.018 298.981 -84.9107 196.235 -313.801 257.15 -170.187 PRESSAVG: 45333500 -59.0254 37.6867 -25.8013 37.6867 33.4633 19.8921 -25.8013 19.8921 7.02989 GPRESSAVG: 45333500 -58.4001 37.2776 -26.3995 36.8742 32.9387 19.5456 -24.7291 20.0196 6.39899 TIMING: 45333500 CPU: 64335.5, 0.00965539/step Wall: 64335.5, 0.00965539/step, 12.5158 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45333500 1921.1436 10524.5455 6898.6401 86.1390 -81617.5152 726.3589 0.0000 0.0000 24386.1695 -37074.5185 309.9026 -61460.6880 -36890.5407 311.9262 -3.7282 -10.6306 351055.2422 -6.1774 -6.3541 LDB: ============= START OF LOAD BALANCING ============== 64339.6 LDB: ============== END OF LOAD BALANCING =============== 64339.6 LDB: =============== DONE WITH MIGRATION ================ 64339.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64340 LDB: Largest compute 2522 load 0.043165 is 13.1% of average load 0.329198 LDB: Average compute 0.012451 is 3.8% of average load 0.329198 LDB: TIME 64340 LOAD: AVG 0.329198 MAX 0.358349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64340 LOAD: AVG 0.329198 MAX 0.358349 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64340 LOAD: AVG 0.329198 MAX 0.348423 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64340 LDB: =============== DONE WITH MIGRATION ================ 64340 Info: useSync: 1 useProxySync: 0 PRESSURE: 45334000 -662.982 -219.831 -54.0092 -219.831 -1111.69 -206.229 -54.0092 -206.229 -761.492 GPRESSURE: 45334000 -612.364 -164.979 -62.8531 -364.481 -1027.8 -182.176 -87.5986 -331.95 -838.811 PRESSAVG: 45334000 2.55782 25.4695 -12.6114 25.4695 28.4082 -26.6784 -12.6114 -26.6784 -29.7682 GPRESSAVG: 45334000 0.245912 26.7776 -13.3982 25.6448 26.8746 -26.5465 -14.5599 -26.923 -29.66 TIMING: 45334000 CPU: 64340.4, 0.00977407/step Wall: 64340.4, 0.00977407/step, 12.6683 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45334000 2004.0544 10640.2232 6857.9122 86.0286 -81411.3252 483.3226 0.0000 0.0000 24360.7483 -36979.0359 309.5796 -61339.7842 -36809.1726 310.9671 -845.3877 -826.3247 351187.4515 0.3993 -0.8465 PRESSURE: 45334500 -302.455 -19.8064 -211.163 -19.8064 15.2935 152.653 -211.163 152.653 -210 GPRESSURE: 45334500 -260.67 -57.8787 -296.028 13.7748 53.0905 75.4805 -198.023 197.362 -294.879 PRESSAVG: 45334500 62.7969 21.0159 3.23552 21.0159 -27.752 -59.0946 3.23552 -59.0946 16.7295 GPRESSAVG: 45334500 61.624 19.9049 0.786493 22.6655 -28.1041 -58.1174 4.54147 -60.6384 15.9081 TIMING: 45334500 CPU: 64345.2, 0.00971073/step Wall: 64345.2, 0.00971073/step, 12.5848 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45334500 1934.8061 10386.5277 6883.7988 76.1729 -81400.7788 546.6930 0.0000 0.0000 24461.1121 -37111.6683 310.8550 -61572.7803 -36938.4292 311.8229 -165.7204 -167.4863 350309.7540 17.2581 16.4760 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 180.631 98.4873 70.1351 98.4873 -126.865 -219.544 70.1351 -219.544 -266.419 GPRESSURE: 45335000 175.518 -1.17766 103.386 196.036 -51.4609 -266.047 285.169 41.7997 -334.982 PRESSAVG: 45335000 -2.29457 -3.75845 50.0121 -3.75845 -8.41695 45.8313 50.0121 45.8313 0.62072 GPRESSAVG: 45335000 -1.49491 -4.6496 49.7877 -2.86607 -8.64761 47.0992 49.8518 46.6138 2.65137 TIMING: 45335000 CPU: 64350.1, 0.00982377/step Wall: 64350.1, 0.00982377/step, 12.73 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45335000 1934.7662 10522.6763 6897.8401 88.2521 -81674.0245 733.6298 0.0000 0.0000 24361.9792 -37134.8809 309.5952 -61496.8601 -36964.1211 310.0646 -70.8843 -70.3083 349379.6591 -3.3636 -2.4971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45335000 LDB: ============= START OF LOAD BALANCING ============== 64355.2 LDB: ============== END OF LOAD BALANCING =============== 64355.2 LDB: =============== DONE WITH MIGRATION ================ 64355.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64355.6 LDB: Largest compute 2527 load 0.043743 is 13.2% of average load 0.330766 LDB: Average compute 0.012479 is 3.8% of average load 0.330766 LDB: TIME 64355.6 LOAD: AVG 0.330766 MAX 0.357919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64355.6 LOAD: AVG 0.330766 MAX 0.357919 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64355.6 LOAD: AVG 0.330766 MAX 0.349178 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64355.6 LDB: =============== DONE WITH MIGRATION ================ 64355.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45335500 -303.459 -74.7172 -256.119 -74.7172 -342.337 34.2776 -256.119 34.2776 -666.369 GPRESSURE: 45335500 -331.97 -166.5 -206.01 16.0704 -175.29 80.3862 -123.56 83.1831 -692.109 PRESSAVG: 45335500 24.8866 -29.9976 -0.28057 -29.9976 31.1592 2.74705 -0.28057 2.74705 24.2873 GPRESSAVG: 45335500 26.7753 -30.0238 1.02137 -29.8613 30.5361 2.00357 -0.134333 3.12494 23.2959 TIMING: 45335500 CPU: 64355, 0.00975969/step Wall: 64355, 0.00975969/step, 12.6456 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45335500 1967.5372 10552.3935 6854.3527 93.6946 -81555.0110 531.6281 0.0000 0.0000 24441.4188 -37113.9863 310.6047 -61555.4051 -36935.7030 310.4385 -437.3884 -399.7898 351219.0374 26.7777 26.8691 PRESSURE: 45336000 -69.7815 58.3999 -200.9 58.3999 126.689 -128.308 -200.9 -128.308 -17.6349 GPRESSURE: 45336000 -53.4674 218.21 -272.641 17.6649 208.201 -0.486277 -58.0198 -67.4643 -30.2353 PRESSAVG: 45336000 -0.724683 32.8022 -1.07393 32.8022 -47.284 -109.926 -1.07393 -109.926 8.89744 GPRESSAVG: 45336000 -1.56156 29.8087 -0.88636 31.8669 -46.7851 -110.251 0.669581 -110.92 8.21332 TIMING: 45336000 CPU: 64359.9, 0.00975232/step Wall: 64359.9, 0.00975232/step, 12.6347 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45336000 1856.9249 10549.1813 6892.6820 85.2873 -81243.7513 458.7291 0.0000 0.0000 24361.4490 -37039.4976 309.5885 -61400.9466 -36864.1757 309.3743 13.0908 41.4995 349956.7058 -13.0371 -13.3778 PRESSURE: 45336500 527.875 -28.1233 -325.21 -28.1233 437.698 146.439 -325.21 146.439 -167.052 GPRESSURE: 45336500 389.781 47.5169 -410.321 -88.7796 532.135 108.55 -149.015 116.868 -145.727 PRESSAVG: 45336500 17.0117 -19.5124 -47.5707 -19.5124 -39.5818 -49.0943 -47.5707 -49.0943 -20.8071 GPRESSAVG: 45336500 17.6841 -18.979 -48.1681 -20.8407 -40.0576 -49.3576 -48.7627 -49.2678 -20.3052 TIMING: 45336500 CPU: 64364.7, 0.009687/step Wall: 64364.7, 0.009687/step, 12.5487 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45336500 1904.1927 10398.9998 6895.5078 95.8720 -81614.4434 860.3744 0.0000 0.0000 24440.4106 -37019.0862 310.5919 -61459.4968 -36831.0026 310.5182 266.1738 258.7297 350962.7681 -14.4591 -14.2262 LDB: ============= START OF LOAD BALANCING ============== 64370.8 LDB: ============== END OF LOAD BALANCING =============== 64370.8 LDB: =============== DONE WITH MIGRATION ================ 64370.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64371.2 LDB: Largest compute 760 load 0.042940 is 13.0% of average load 0.331149 LDB: Average compute 0.012493 is 3.8% of average load 0.331149 LDB: TIME 64371.2 LOAD: AVG 0.331149 MAX 0.360311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64371.2 LOAD: AVG 0.331149 MAX 0.360311 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64371.2 LOAD: AVG 0.331149 MAX 0.350115 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64371.2 LDB: =============== DONE WITH MIGRATION ================ 64371.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45337000 -106.447 -5.13959 167.245 -5.13959 -458.868 202.444 167.245 202.444 -839.785 GPRESSURE: 45337000 -256.753 17.5493 161.332 -92.2465 -360.628 205.442 110.065 218.993 -732.257 PRESSAVG: 45337000 8.74119 -27.4434 -31.251 -27.4434 -15.7116 -16.6282 -31.251 -16.6282 6.91439 GPRESSAVG: 45337000 8.46282 -28.8664 -31.6141 -24.257 -16.9715 -16.6957 -32.576 -14.2825 6.94673 TIMING: 45337000 CPU: 64369.6, 0.00976555/step Wall: 64369.6, 0.00976555/step, 12.6491 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45337000 1876.2742 10457.5945 6866.0256 89.4801 -81404.9249 561.6396 0.0000 0.0000 24552.1318 -37001.7792 312.0117 -61553.9110 -36823.3290 310.1766 -468.3667 -449.8794 350695.1175 -0.0187 -0.5207 PRESSURE: 45337500 -31.7499 -53.4865 -94.8354 -53.4865 -84.3085 85.4976 -94.8354 85.4976 -480.574 GPRESSURE: 45337500 66.006 -11.4585 -33.04 76.9295 38.9467 214.818 -64.1699 -65.8945 -630.272 PRESSAVG: 45337500 2.19237 3.62023 50.5042 3.62023 30.7099 -32.4013 50.5042 -32.4013 24.5923 GPRESSAVG: 45337500 3.3052 4.32113 50.7741 1.79151 30.0905 -32.0663 48.2414 -32.3788 24.173 TIMING: 45337500 CPU: 64374.5, 0.00974822/step Wall: 64374.5, 0.00974822/step, 12.6253 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45337500 1910.2732 10441.6517 6891.0627 91.3031 -81434.3648 624.3980 0.0000 0.0000 24457.8290 -37017.8471 310.8133 -61475.6761 -36840.3827 310.6267 -198.8773 -175.1063 349247.4330 19.1649 19.1895 PRESSURE: 45338000 -305.67 -169.73 -4.38399 -169.73 138.728 -164.551 -4.38399 -164.551 300.417 GPRESSURE: 45338000 -165.34 -154.185 100.733 -98.9802 68.7262 -30.8972 -141.21 -97.0873 341.125 PRESSAVG: 45338000 -9.54376 -8.56064 86.8265 -8.56064 46.9932 -32.0069 86.8265 -32.0069 -18.4606 GPRESSAVG: 45338000 -9.2928 -6.96008 84.7301 -9.56875 47.1906 -31.7323 88.0509 -29.5684 -18.0772 TIMING: 45338000 CPU: 64379.4, 0.00977528/step Wall: 64379.4, 0.00977528/step, 12.659 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45338000 1911.6907 10478.0465 6896.4278 92.9161 -81437.2759 560.7461 0.0000 0.0000 24419.0209 -37078.4279 310.3201 -61497.4488 -36901.4470 309.6123 44.4914 81.5036 349381.8592 6.3296 6.6069 PRESSURE: 45338500 367.861 -52.0252 -183.811 -52.0252 -256.904 -349.898 -183.811 -349.898 -191.971 GPRESSURE: 45338500 293.422 58.1471 -177.823 -65.7066 -120.896 -448.021 19.4342 -288.885 -173.522 PRESSAVG: 45338500 -30.0661 7.76466 -73.015 7.76466 43.6615 -75.9312 -73.015 -75.9312 11.2517 GPRESSAVG: 45338500 -28.0281 8.35705 -72.8316 6.53719 43.8483 -76.4492 -73.5426 -77.3416 11.3197 TIMING: 45338500 CPU: 64384.2, 0.00975909/step Wall: 64384.2, 0.00975909/step, 12.6367 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45338500 1881.4433 10393.9596 6891.8768 99.2446 -81290.3620 594.0458 0.0000 0.0000 24387.3736 -37042.4183 309.9179 -61429.7919 -36860.5715 310.5276 -27.0046 -0.3321 351918.5196 8.2824 9.0467 LDB: ============= START OF LOAD BALANCING ============== 64386.4 LDB: ============== END OF LOAD BALANCING =============== 64386.4 LDB: =============== DONE WITH MIGRATION ================ 64386.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64386.8 LDB: Largest compute 2527 load 0.044550 is 13.4% of average load 0.331647 LDB: Average compute 0.012457 is 3.8% of average load 0.331647 LDB: TIME 64386.8 LOAD: AVG 0.331647 MAX 0.356424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64386.8 LOAD: AVG 0.331647 MAX 0.356424 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64386.8 LOAD: AVG 0.331647 MAX 0.351218 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64386.8 LDB: =============== DONE WITH MIGRATION ================ 64386.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45339000 263.592 63.4402 -311.432 63.4402 469.319 124.639 -311.432 124.639 -590.523 GPRESSURE: 45339000 278.243 31.7722 -258.164 -49.5588 538.733 154.813 -207.337 -73.3446 -668.572 PRESSAVG: 45339000 -5.57708 -18.1921 -23.6875 -18.1921 -8.71174 -104.023 -23.6875 -104.023 1.47413 GPRESSAVG: 45339000 -5.50642 -20.3835 -23.6781 -18.8171 -7.53814 -100.146 -24.7095 -105.06 1.09373 TIMING: 45339000 CPU: 64389.1, 0.00974311/step Wall: 64389.1, 0.00974311/step, 12.6146 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45339000 1951.5076 10523.0506 6843.3071 89.3878 -81864.7576 906.2297 0.0000 0.0000 24236.4075 -37314.8674 307.9994 -61551.2749 -37144.5780 309.2877 47.4625 49.4681 351748.6601 -4.2716 -3.9836 PRESSURE: 45339500 -223.081 458.57 -215.808 458.57 -161.633 -1.74427 -215.808 -1.74427 -179.808 GPRESSURE: 45339500 -82.3447 502.41 -153.907 379.019 -195.941 61.3781 -239.51 -130.477 -239.081 PRESSAVG: 45339500 48.2686 3.17857 -30.2594 3.17857 86.5511 -51.9286 -30.2594 -51.9286 28.9301 GPRESSAVG: 45339500 49.1139 0.665497 -29.4452 4.80039 85.8013 -53.8381 -28.6274 -50.0849 27.3095 TIMING: 45339500 CPU: 64394, 0.00972862/step Wall: 64394, 0.00972862/step, 12.5945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45339500 1914.7546 10431.4265 6848.8927 83.5526 -81649.0227 729.5772 0.0000 0.0000 24265.8416 -37374.9775 308.3735 -61640.8190 -37195.3187 309.3015 -188.1740 -172.4555 352727.9063 54.5832 54.0749 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 -650.111 187.752 -201.128 187.752 184.559 -388.228 -201.128 -388.228 16.1046 GPRESSURE: 45340000 -417.086 115.646 -219.257 119.355 207.656 -357.158 -174.735 -287.801 -209.079 PRESSAVG: 45340000 -39.4578 21.7983 1.69196 21.7983 24.7465 -24.2416 1.69196 -24.2416 -12.1777 GPRESSAVG: 45340000 -39.8694 23.374 0.854469 20.6827 24.1649 -23.1059 0.0711371 -25.1642 -13.3165 TIMING: 45340000 CPU: 64398.8, 0.0097392/step Wall: 64398.8, 0.0097392/step, 12.6069 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45340000 1909.3624 10543.3153 6856.6841 87.7486 -81602.6186 673.5344 0.0000 0.0000 24406.9866 -37124.9871 310.1672 -61531.9738 -36947.2970 309.6001 -149.8159 -139.5027 351413.7012 -8.9630 -9.6737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45340000 LDB: ============= START OF LOAD BALANCING ============== 64402 LDB: ============== END OF LOAD BALANCING =============== 64402 LDB: =============== DONE WITH MIGRATION ================ 64402 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64402.4 LDB: Largest compute 95 load 0.043507 is 13.1% of average load 0.331549 LDB: Average compute 0.012477 is 3.8% of average load 0.331549 LDB: TIME 64402.4 LOAD: AVG 0.331549 MAX 0.360013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64402.4 LOAD: AVG 0.331549 MAX 0.360013 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64402.4 LOAD: AVG 0.331549 MAX 0.351284 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64402.4 LDB: =============== DONE WITH MIGRATION ================ 64402.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45340500 70.2338 -22.1472 -327.653 -22.1472 375.215 -261.334 -327.653 -261.334 65.1155 GPRESSURE: 45340500 123.496 76.9691 -176.954 -9.16721 254.227 -249.227 -310.847 -262.293 126.207 PRESSAVG: 45340500 9.18612 25.6081 -7.03984 25.6081 24.9446 -81.0836 -7.03984 -81.0836 -3.44769 GPRESSAVG: 45340500 9.50898 26.8504 -5.56356 24.5151 22.5979 -81.2235 -3.80401 -82.5693 -3.88193 TIMING: 45340500 CPU: 64403.8, 0.0098447/step Wall: 64403.8, 0.0098447/step, 12.7421 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45340500 1902.0951 10481.1073 6886.4481 78.1904 -81532.1371 787.8898 0.0000 0.0000 24642.0571 -36754.3493 313.1545 -61396.4064 -36564.7758 311.3245 170.1882 167.9768 352202.6282 10.2277 9.4083 PRESSURE: 45341000 -432.231 -380.623 -43.92 -380.623 338.86 161.473 -43.92 161.473 183.601 GPRESSURE: 45341000 -427.901 -438.617 -97.4025 -489.402 448.385 78.9663 0.50582 151.389 169.371 PRESSAVG: 45341000 -55.3739 19.7217 -50.5315 19.7217 71.7688 -45.1204 -50.5315 -45.1204 -3.3333 GPRESSAVG: 45341000 -56.3068 19.985 -51.3631 19.6126 72.1656 -44.9046 -49.6787 -44.118 -0.858593 TIMING: 45341000 CPU: 64408.7, 0.00978282/step Wall: 64408.7, 0.00978282/step, 12.6606 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45341000 1944.8792 10398.4377 6849.8188 76.7967 -81475.7622 647.3996 0.0000 0.0000 24480.3451 -37078.0852 311.0994 -61558.4303 -36906.4220 310.5329 30.0766 63.2849 351087.2694 4.3539 5.0001 PRESSURE: 45341500 49.4871 -196.24 9.8638 -196.24 93.7964 -490.421 9.8638 -490.421 18.3225 GPRESSURE: 45341500 -14.6167 -172.885 90.2274 -84.6375 232.51 -412.023 -162.357 -511.688 -31.1565 PRESSAVG: 45341500 19.3494 -35.7614 -45.937 -35.7614 -18.2938 -75.0349 -45.937 -75.0349 12.5109 GPRESSAVG: 45341500 19.8027 -37.0735 -45.9106 -34.9134 -19.7726 -75.4637 -46.6061 -73.9984 13.0163 TIMING: 45341500 CPU: 64413.6, 0.0097896/step Wall: 64413.6, 0.0097896/step, 12.668 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45341500 1911.3448 10489.4013 6830.7489 99.6618 -81486.2567 711.5965 0.0000 0.0000 24489.0056 -36954.4978 311.2095 -61443.5034 -36768.3269 310.9421 53.8686 62.2455 351108.3403 4.5222 4.3488 LDB: ============= START OF LOAD BALANCING ============== 64417.7 LDB: ============== END OF LOAD BALANCING =============== 64417.7 LDB: =============== DONE WITH MIGRATION ================ 64417.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64418.1 LDB: Largest compute 139 load 0.043371 is 13.2% of average load 0.329521 LDB: Average compute 0.012447 is 3.8% of average load 0.329521 LDB: TIME 64418.1 LOAD: AVG 0.329521 MAX 0.354139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64418.1 LOAD: AVG 0.329521 MAX 0.354139 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64418.1 LOAD: AVG 0.329521 MAX 0.348817 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64418.1 LDB: =============== DONE WITH MIGRATION ================ 64418.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45342000 53.5393 461.039 208.161 461.039 -57.584 70.6118 208.161 70.6118 40.7537 GPRESSURE: 45342000 118.207 368.767 229.027 250.035 -145.619 -42.9718 23.7622 -4.86637 66.792 PRESSAVG: 45342000 48.7248 1.76763 -16.5351 1.76763 -3.1816 -107.431 -16.5351 -107.431 -8.18178 GPRESSAVG: 45342000 50.8084 2.61507 -16.1698 2.49546 -4.69269 -105.729 -14.8873 -106.794 -8.35795 TIMING: 45342000 CPU: 64418.5, 0.00980177/step Wall: 64418.5, 0.00980177/step, 12.6824 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45342000 1891.9033 10558.5713 6764.6613 103.3452 -81268.7635 680.8759 0.0000 0.0000 24465.2529 -36804.1536 310.9076 -61269.4064 -36626.3400 311.0206 12.2363 13.1266 351571.9970 12.4538 12.5859 PRESSURE: 45342500 689.373 -28.2586 300.606 -28.2586 -44.0147 -272.577 300.606 -272.577 150.204 GPRESSURE: 45342500 491.385 122.156 286.499 -64.5355 32.1285 -236.965 454.348 -261.77 372.742 PRESSAVG: 45342500 -1.32894 -17.9526 -41.9414 -17.9526 -4.51827 -19.683 -41.9414 -19.683 6.05809 GPRESSAVG: 45342500 -4.64012 -18.642 -43.9804 -19.4951 -3.20627 -19.6709 -42.9339 -17.9253 5.4159 TIMING: 45342500 CPU: 64423.3, 0.00976873/step Wall: 64423.3, 0.00976873/step, 12.6383 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45342500 1933.2727 10392.4377 6869.6547 86.1064 -81275.1717 733.3358 0.0000 0.0000 24383.0804 -36877.2840 309.8634 -61260.3644 -36705.0116 311.5642 265.1875 298.7521 350558.2064 0.0703 -0.8102 PRESSURE: 45343000 -143.679 -442.083 207.358 -442.083 480.09 -250.76 207.358 -250.76 592.616 GPRESSURE: 45343000 -198.735 -254.93 174.153 -477.846 440.604 -363.462 98.0168 -150.76 742.194 PRESSAVG: 45343000 43.9473 26.4912 -8.40833 26.4912 -11.2479 -87.9831 -8.40833 -87.9831 20.8664 GPRESSAVG: 45343000 44.0351 27.5832 -8.19028 26.5704 -12.467 -87.6322 -10.0434 -86.1937 22.1089 TIMING: 45343000 CPU: 64428.2, 0.00973743/step Wall: 64428.2, 0.00973743/step, 12.5965 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45343000 1857.0250 10529.9869 6871.8580 87.0053 -81525.4849 812.0141 0.0000 0.0000 24516.5336 -36851.0621 311.5593 -61367.5957 -36683.9790 311.0713 309.6756 328.0207 350945.9414 17.8553 17.8923 LDB: ============= START OF LOAD BALANCING ============== 64433.3 LDB: ============== END OF LOAD BALANCING =============== 64433.3 LDB: =============== DONE WITH MIGRATION ================ 64433.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64433.7 LDB: Largest compute 95 load 0.045125 is 13.7% of average load 0.329737 LDB: Average compute 0.012443 is 3.8% of average load 0.329737 LDB: TIME 64433.7 LOAD: AVG 0.329737 MAX 0.361518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64433.7 LOAD: AVG 0.329737 MAX 0.361518 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64433.7 LOAD: AVG 0.329737 MAX 0.348906 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64433.8 LDB: =============== DONE WITH MIGRATION ================ 64433.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45343500 572.865 122.589 -231.524 122.589 578.131 -202.564 -231.524 -202.564 306.444 GPRESSURE: 45343500 572.631 128.232 -316.661 74.4231 530.905 -278.335 -419.978 11.8019 446.754 PRESSAVG: 45343500 -3.87569 -48.5011 -33.997 -48.5011 38.9552 -4.68204 -33.997 -4.68204 -15.4611 GPRESSAVG: 45343500 -3.83166 -48.4316 -33.0319 -47.6914 41.0107 -4.14539 -30.9396 -4.32432 -15.606 TIMING: 45343500 CPU: 64433.1, 0.00979048/step Wall: 64433.1, 0.00979047/step, 12.6637 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45343500 1925.8000 10407.8036 6854.2314 93.1532 -81462.3533 836.5353 0.0000 0.0000 24420.8523 -36923.9776 310.3434 -61344.8299 -36749.3705 310.0523 485.8136 516.7634 350998.4508 6.5395 7.1910 PRESSURE: 45344000 -128.614 138.531 -195.889 138.531 441.04 413.131 -195.889 413.131 -47.9253 GPRESSURE: 45344000 -229.931 136.561 -44.5122 148.985 405.268 428.607 -120.268 191.657 189.53 PRESSAVG: 45344000 61.6306 -19.5762 -3.19794 -19.5762 -12.4265 36.5692 -3.19794 36.5692 37.1134 GPRESSAVG: 45344000 62.4211 -20.555 -3.26616 -18.664 -12.548 37.7104 -2.25096 34.1573 35.2883 TIMING: 45344000 CPU: 64438, 0.00974549/step Wall: 64438, 0.00974549/step, 12.6042 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45344000 1849.8292 10410.9121 6858.6030 77.0871 -81158.3968 452.3152 0.0000 0.0000 24206.4540 -37303.1962 307.6188 -61509.6501 -37120.8722 309.8999 88.1671 121.6225 351366.9743 28.7725 28.3871 PRESSURE: 45344500 357.374 -480.642 -300.892 -480.642 -244.148 -244.923 -300.892 -244.923 -132.391 GPRESSURE: 45344500 448.92 -578.191 -202.07 -429.394 -173.476 -280.7 -357.02 -58.3591 -180.865 PRESSAVG: 45344500 15.6193 -42.8351 -21.9565 -42.8351 -30.6167 -30.1951 -21.9565 -30.1951 -3.18842 GPRESSAVG: 45344500 15.8422 -42.0235 -22.3604 -43.3436 -29.6649 -29.2292 -22.5875 -29.1974 -4.20339 TIMING: 45344500 CPU: 64442.8, 0.00964523/step Wall: 64442.8, 0.00964523/step, 12.4732 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45344500 1942.9739 10336.3953 6828.6085 103.4753 -81454.0823 699.4917 0.0000 0.0000 24610.0737 -36933.0640 312.7480 -61543.1377 -36753.4048 309.0558 -6.3882 31.5260 350695.1551 -6.0620 -6.0087 LDB: ============= START OF LOAD BALANCING ============== 64448.9 LDB: ============== END OF LOAD BALANCING =============== 64448.9 LDB: =============== DONE WITH MIGRATION ================ 64448.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64449.2 LDB: Largest compute 95 load 0.044410 is 13.5% of average load 0.329013 LDB: Average compute 0.012381 is 3.8% of average load 0.329013 LDB: TIME 64449.2 LOAD: AVG 0.329013 MAX 0.354793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64449.3 LOAD: AVG 0.329013 MAX 0.354793 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64449.3 LOAD: AVG 0.329013 MAX 0.348365 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64449.3 LDB: =============== DONE WITH MIGRATION ================ 64449.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45345000 276.15 47.5312 68.5185 47.5312 410.676 -148.425 68.5185 -148.425 528.643 GPRESSURE: 45345000 274.062 2.3964 71.2119 101.222 466.761 -182.139 36.3337 -143.263 543.936 PRESSAVG: 45345000 55.5164 -26.6401 3.67087 -26.6401 -113.941 -24.2931 3.67087 -24.2931 11.3782 GPRESSAVG: 45345000 55.5795 -25.6889 2.2403 -29.2415 -114.948 -25.0649 6.01306 -22.1842 12.3587 TIMING: 45345000 CPU: 64447.6, 0.00969316/step Wall: 64447.6, 0.00969317/step, 12.5338 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45345000 1900.0435 10367.1674 6942.3334 86.3777 -81080.9042 715.8846 0.0000 0.0000 24283.3017 -36785.7959 308.5954 -61069.0975 -36614.2334 310.3711 405.1563 428.2529 351691.4587 -15.6820 -15.6698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45345000 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: 45345500 321.887 -246.526 70.3222 -246.526 -443.804 -261.277 70.3222 -261.277 -71.3585 GPRESSURE: 45345500 458.073 -566.064 -2.02038 -277.319 -413.306 -247.485 19.6681 -151.091 -114.45 PRESSAVG: 45345500 59.7022 -23.6636 28.9309 -23.6636 -47.0734 -37.7027 28.9309 -37.7027 13.1256 GPRESSAVG: 45345500 60.3783 -23.7931 29.2748 -22.67 -47.2202 -38.5882 26.9454 -36.7949 13.3159 TIMING: 45345500 CPU: 64452.6, 0.00984548/step Wall: 64452.6, 0.00984548/step, 12.7294 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45345500 1965.1447 10432.1168 6881.8310 96.7321 -81279.1645 662.7457 0.0000 0.0000 24420.3905 -36820.2036 310.3375 -61240.5941 -36643.8469 310.5198 -64.4251 -23.2277 348638.9341 8.5848 8.8247 PRESSURE: 45346000 -389.08 -16.5526 722.504 -16.5526 -250.861 68.3764 722.504 68.3764 -116.384 GPRESSURE: 45346000 -213.342 27.3994 558.876 -29.996 -271.131 3.85678 605.444 -107.6 -162.476 PRESSAVG: 45346000 -17.8032 -36.827 -27.0436 -36.827 -3.03881 30.2608 -27.0436 30.2608 -25.1104 GPRESSAVG: 45346000 -18.5051 -35.9333 -27.1642 -38.9196 -1.76261 29.1982 -29.6402 29.5331 -24.2357 TIMING: 45346000 CPU: 64457.4, 0.00966158/step Wall: 64457.4, 0.00966158/step, 12.4903 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45346000 1987.8169 10549.3279 6904.4972 90.2001 -81263.4699 601.7228 0.0000 0.0000 24410.9605 -36718.9445 310.2177 -61129.9050 -36555.6577 312.1401 -252.1084 -215.6494 350622.4043 -15.3175 -14.8345 PRESSURE: 45346500 664.798 112.385 254.08 112.385 305.588 -124.983 254.08 -124.983 327.619 GPRESSURE: 45346500 644.926 19.5234 390.134 -26.5741 400.305 -245.611 314.553 -309.437 373.844 PRESSAVG: 45346500 29.8068 -8.96945 6.17675 -8.96945 31.5941 -25.3417 6.17675 -25.3417 -0.94959 GPRESSAVG: 45346500 28.34 -10.7089 6.25648 -8.06761 32.7618 -26.2002 7.28675 -24.2094 -1.14749 TIMING: 45346500 CPU: 64462.3, 0.00974616/step Wall: 64462.3, 0.00974616/step, 12.5983 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45346500 1883.6358 10488.0380 6940.7118 85.3402 -81304.4605 676.4568 0.0000 0.0000 24559.9303 -36670.3475 312.1108 -61230.2779 -36488.7026 311.5133 432.6686 473.0251 349134.1536 20.1504 19.9847 LDB: ============= START OF LOAD BALANCING ============== 64464.5 LDB: ============== END OF LOAD BALANCING =============== 64464.5 LDB: =============== DONE WITH MIGRATION ================ 64464.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64464.9 LDB: Largest compute 95 load 0.044199 is 13.4% of average load 0.330733 LDB: Average compute 0.012488 is 3.8% of average load 0.330733 LDB: TIME 64464.9 LOAD: AVG 0.330733 MAX 0.357105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64464.9 LOAD: AVG 0.330733 MAX 0.357105 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64464.9 LOAD: AVG 0.330733 MAX 0.349847 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64464.9 LDB: =============== DONE WITH MIGRATION ================ 64464.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45347000 -680.235 76.0047 194.817 76.0047 -209.663 -559.674 194.817 -559.674 -84.0417 GPRESSURE: 45347000 -732.282 25.7214 135.985 135.475 -10.6397 -448.141 258.279 -388.005 -125.879 PRESSAVG: 45347000 -10.8842 13.081 -12.3769 13.081 -17.4317 6.85387 -12.3769 6.85387 26.0147 GPRESSAVG: 45347000 -11.0961 15.5925 -11.9737 10.4892 -17.181 6.59573 -13.2699 6.39833 24.9183 TIMING: 45347000 CPU: 64467.2, 0.00980218/step Wall: 64467.2, 0.00980219/step, 12.6693 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45347000 1835.8126 10506.4431 6878.8346 107.8246 -81006.1649 379.7314 0.0000 0.0000 24321.9486 -36975.5701 309.0865 -61297.5187 -36790.3948 311.1314 -324.6467 -289.6002 351224.5239 -0.7671 -1.1196 PRESSURE: 45347500 689.843 -170.622 201.399 -170.622 207.076 -359.85 201.399 -359.85 -259.831 GPRESSURE: 45347500 733.777 -138.678 18.8781 -256.629 11.7179 -317.651 172.705 -234.335 -46.1876 PRESSAVG: 45347500 47.4148 22.2781 29.0736 22.2781 -9.44845 -2.09713 29.0736 -2.09713 0.00392477 GPRESSAVG: 45347500 47.1691 22.7398 27.6316 21.941 -8.36692 -2.66038 29.8789 -1.02735 0.603315 TIMING: 45347500 CPU: 64472, 0.00968258/step Wall: 64472, 0.00968258/step, 12.5134 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45347500 1918.7521 10460.5266 6903.1892 93.9524 -81610.3413 681.1590 0.0000 0.0000 24425.9073 -37126.8547 310.4076 -61552.7620 -36955.1008 309.2784 212.3624 233.1023 349548.5583 12.6568 13.1352 PRESSURE: 45348000 176.092 96.5748 85.3749 96.5748 176.269 402.407 85.3749 402.407 0.350681 GPRESSURE: 45348000 195.283 90.8549 26.1461 -100.692 285.985 441.397 -115 332.423 -63.6369 PRESSAVG: 45348000 3.61951 9.52559 -71.9664 9.52559 0.608053 -24.0344 -71.9664 -24.0344 9.23004 GPRESSAVG: 45348000 5.97089 6.17512 -69.4506 8.8775 0.465788 -25.6207 -73.4372 -22.1035 10.1919 TIMING: 45348000 CPU: 64476.9, 0.00983782/step Wall: 64476.9, 0.00983782/step, 12.7126 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45348000 1907.6417 10364.8165 6874.7288 77.9759 -81316.3219 571.4673 0.0000 0.0000 24491.4859 -37028.2059 311.2410 -61519.6918 -36845.6503 310.5277 117.5705 139.2101 349823.1383 4.4859 5.5429 LDB: ============= START OF LOAD BALANCING ============== 64480.1 LDB: ============== END OF LOAD BALANCING =============== 64480.1 LDB: =============== DONE WITH MIGRATION ================ 64480.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64480.5 LDB: Largest compute 2527 load 0.045248 is 13.7% of average load 0.329580 LDB: Average compute 0.012426 is 3.8% of average load 0.329580 LDB: TIME 64480.5 LOAD: AVG 0.32958 MAX 0.360427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64480.5 LOAD: AVG 0.32958 MAX 0.360427 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64480.5 LOAD: AVG 0.32958 MAX 0.348812 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64480.5 LDB: =============== DONE WITH MIGRATION ================ 64480.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45348500 222.642 -499.951 85.2205 -499.951 213.053 -204.977 85.2205 -204.977 -513.483 GPRESSURE: 45348500 155.502 -305.221 -26.7795 -217.654 203.124 -253.527 150.561 -226.665 -372.348 PRESSAVG: 45348500 35.6687 71.2845 -31.122 71.2845 -20.9618 -14.0029 -31.122 -14.0029 -29.2979 GPRESSAVG: 45348500 38.3906 74.0643 -33.3419 72.3033 -20.4541 -12.8744 -28.8353 -14.6568 -29.1451 TIMING: 45348500 CPU: 64481.8, 0.00980749/step Wall: 64481.8, 0.00980749/step, 12.6721 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45348500 1906.4948 10533.6713 6842.4587 92.7551 -81283.2031 588.9378 0.0000 0.0000 24321.5465 -36997.3388 309.0814 -61318.8854 -36819.3572 310.6756 -25.9293 -4.5740 350545.9173 -4.8637 -3.7362 PRESSURE: 45349000 -484.813 -62.4552 -618.25 -62.4552 -115.38 -133.609 -618.25 -133.609 -43.9566 GPRESSURE: 45349000 -369.801 20.1394 -707.897 -70.2848 -127.894 -78.8257 -458.36 -183.603 -80.7894 PRESSAVG: 45349000 7.02517 -15.5811 11.5107 -15.5811 40.7988 -20.5293 11.5107 -20.5293 25.3159 GPRESSAVG: 45349000 8.12978 -16.6226 12.9152 -16.8372 42.0921 -20.3358 10.0775 -19.8536 23.6157 TIMING: 45349000 CPU: 64486.8, 0.00986569/step Wall: 64486.8, 0.00986569/step, 12.7459 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45349000 1908.6716 10454.5432 6865.4329 93.1985 -81151.7108 534.8721 0.0000 0.0000 24257.5888 -37037.4037 308.2686 -61294.9926 -36857.6581 309.7124 -214.7167 -192.8279 350626.6414 24.3800 24.6125 PRESSURE: 45349500 -105.82 -81.7152 62.5555 -81.7152 -310.637 306.087 62.5555 306.087 -49.1129 GPRESSURE: 45349500 -71.5427 -216.281 -81.5283 -119.016 -199.562 221.778 -58.9449 87.2112 -117.799 PRESSAVG: 45349500 37.2188 43.0814 -72.2666 43.0814 19.5553 -42.5029 -72.2666 -42.5029 -4.16075 GPRESSAVG: 45349500 36.9936 42.4193 -73.6706 41.5119 18.3495 -42.1999 -71.6109 -43.1738 -4.32734 TIMING: 45349500 CPU: 64491.7, 0.00980616/step Wall: 64491.7, 0.00980616/step, 12.6676 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45349500 1973.1147 10471.7822 6849.8282 91.6078 -81434.4520 649.5126 0.0000 0.0000 24659.6034 -36739.0031 313.3774 -61398.6065 -36562.0741 310.6646 -155.1901 -129.6348 348823.0382 17.5378 17.0053 LDB: ============= START OF LOAD BALANCING ============== 64495.8 LDB: ============== END OF LOAD BALANCING =============== 64495.8 LDB: =============== DONE WITH MIGRATION ================ 64495.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64496.2 LDB: Largest compute 2527 load 0.044608 is 13.5% of average load 0.330010 LDB: Average compute 0.012476 is 3.8% of average load 0.330010 LDB: TIME 64496.2 LOAD: AVG 0.33001 MAX 0.363692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64496.2 LOAD: AVG 0.33001 MAX 0.363692 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64496.2 LOAD: AVG 0.33001 MAX 0.347735 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64496.2 LDB: =============== DONE WITH MIGRATION ================ 64496.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45350000 WRITING COORDINATES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45350000 -695.079 57.4337 -151.676 57.4337 -59.8423 100.38 -151.676 100.38 -51.1261 GPRESSURE: 45350000 -524.687 151.031 -324.457 77.9678 -178.223 101.837 -114.272 54.3854 -26.228 PRESSAVG: 45350000 -78.0722 25.669 -52.2363 25.669 9.87133 -13.5309 -52.2363 -13.5309 12.7238 GPRESSAVG: 45350000 -78.0586 26.1985 -52.8413 26.3431 11.5379 -14.9561 -50.6593 -14.624 12.9524 TIMING: 45350000 CPU: 64496.6, 0.00985868/step Wall: 64496.6, 0.00985868/step, 12.7341 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45350000 1905.9597 10547.2815 6897.1834 107.5378 -81362.8403 597.8799 0.0000 0.0000 24521.4753 -36785.5227 311.6221 -61306.9980 -36610.8211 311.9976 -268.6824 -243.0461 350822.0534 -18.4924 -17.8561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45350000 PRESSURE: 45350500 -327.536 322.11 -17.9439 322.11 -315.414 164.415 -17.9439 164.415 247.885 GPRESSURE: 45350500 -365.271 108.556 -38.2869 223.36 -124.592 307.757 -59.7857 133.068 115.662 PRESSAVG: 45350500 22.0093 18.0137 10.6932 18.0137 -41.1881 -6.0246 10.6932 -6.0246 -4.4781 GPRESSAVG: 45350500 21.3167 17.7617 10.6679 18.6386 -37.7102 -6.14025 9.38945 -4.81895 -4.31744 TIMING: 45350500 CPU: 64501.5, 0.00974153/step Wall: 64501.5, 0.00974153/step, 12.5815 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45350500 1964.4091 10461.4525 6828.7389 81.5424 -81261.2829 519.5250 0.0000 0.0000 24447.9057 -36957.7092 310.6872 -61405.6149 -36769.5685 310.5085 -131.6884 -124.7337 350095.8432 -7.8856 -6.9036 PRESSURE: 45351000 -24.7481 164.562 2.69345 164.562 -168.837 -49.0288 2.69345 -49.0288 -256.991 GPRESSURE: 45351000 -26.2154 113.253 53.6188 305.15 -134.232 3.94308 -177.836 102.562 -284.624 PRESSAVG: 45351000 49.8223 -9.07131 2.07749 -9.07131 1.39775 48.6115 2.07749 48.6115 -7.66139 GPRESSAVG: 45351000 49.5139 -10.3099 2.36012 -9.53937 -0.162 49.3152 2.07338 47.6276 -7.57307 TIMING: 45351000 CPU: 64506.3, 0.00973471/step Wall: 64506.3, 0.00973471/step, 12.5713 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45351000 1956.7713 10590.0023 6923.7188 76.3442 -81366.2454 599.1043 0.0000 0.0000 24343.7363 -36876.5681 309.3634 -61220.3045 -36708.4508 311.1762 -150.1922 -148.3571 349822.0083 14.5195 13.9263 LDB: ============= START OF LOAD BALANCING ============== 64511.4 LDB: ============== END OF LOAD BALANCING =============== 64511.4 LDB: =============== DONE WITH MIGRATION ================ 64511.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64511.8 LDB: Largest compute 95 load 0.046588 is 14.1% of average load 0.329785 LDB: Average compute 0.012421 is 3.8% of average load 0.329785 LDB: TIME 64511.8 LOAD: AVG 0.329785 MAX 0.358973 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64511.8 LOAD: AVG 0.329785 MAX 0.358973 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64511.8 LOAD: AVG 0.329785 MAX 0.348857 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64511.8 LDB: =============== DONE WITH MIGRATION ================ 64511.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45351500 -18.4883 -245.518 -20.0235 -245.518 196.038 -132.861 -20.0235 -132.861 384.012 GPRESSURE: 45351500 51.8897 -213.738 -42.4624 -244.254 203.639 -91.9289 30.0519 -287.739 451.867 PRESSAVG: 45351500 -3.80026 6.66005 -81.9535 6.66005 -60.4711 -113.071 -81.9535 -113.071 -12.5537 GPRESSAVG: 45351500 -3.685 8.68973 -83.8134 4.85075 -62.2018 -113.284 -81.8388 -114.527 -13.6398 TIMING: 45351500 CPU: 64511.2, 0.00971555/step Wall: 64511.2, 0.00971555/step, 12.5452 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45351500 1952.7792 10436.7891 6846.5110 99.2535 -81405.1959 636.8691 0.0000 0.0000 24478.8180 -36954.1761 311.0800 -61432.9941 -36769.3277 310.6662 187.1873 235.7987 350808.1120 -25.6084 -26.5089 PRESSURE: 45352000 78.7366 357.869 -94.8413 357.869 135.842 -212.412 -94.8413 -212.412 -196.366 GPRESSURE: 45352000 283.086 290.898 64.5138 327.816 -54.1772 -45.8895 -60.8262 -148.316 -125.588 PRESSAVG: 45352000 20.4596 37.2501 -19.9571 37.2501 25.0486 -24.0376 -19.9571 -24.0376 1.94656 GPRESSAVG: 45352000 20.818 36.1996 -19.4235 37.8435 23.652 -24.1878 -19.2233 -22.9549 2.93949 TIMING: 45352000 CPU: 64516.1, 0.00971455/step Wall: 64516.1, 0.00971455/step, 12.5426 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45352000 1911.9183 10341.0590 6880.0281 95.5645 -81636.7524 857.2684 0.0000 0.0000 24518.9131 -37032.0011 311.5895 -61550.9142 -36848.0592 310.2462 6.0708 34.4400 351700.6372 15.8182 15.8032 PRESSURE: 45352500 119.206 -234.317 11.0756 -234.317 256.44 -123.335 11.0756 -123.335 -149.525 GPRESSURE: 45352500 102.578 -331.612 61.8722 -252.191 339.651 6.38618 96.6849 -70.1702 -121.615 PRESSAVG: 45352500 11.3651 -12.8062 -30.487 -12.8062 16.5473 -49.2146 -30.487 -49.2146 -23.6951 GPRESSAVG: 45352500 10.1752 -12.1667 -30.1114 -13.2363 17.8036 -49.4295 -31.2113 -49.0463 -22.1196 TIMING: 45352500 CPU: 64520.9, 0.00977299/step Wall: 64520.9, 0.00977299/step, 12.6167 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45352500 1907.2403 10503.6424 6869.0821 82.1075 -81652.3579 895.6379 0.0000 0.0000 24526.4024 -36868.2453 311.6847 -61394.6477 -36687.6046 310.8090 75.3736 106.8714 350739.6652 1.4058 1.9530 LDB: ============= START OF LOAD BALANCING ============== 64527 LDB: ============== END OF LOAD BALANCING =============== 64527 LDB: =============== DONE WITH MIGRATION ================ 64527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64527.4 LDB: Largest compute 2514 load 0.043979 is 13.4% of average load 0.329300 LDB: Average compute 0.012443 is 3.8% of average load 0.329300 LDB: TIME 64527.4 LOAD: AVG 0.3293 MAX 0.354726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64527.4 LOAD: AVG 0.3293 MAX 0.354726 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64527.4 LOAD: AVG 0.3293 MAX 0.34844 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64527.4 LDB: =============== DONE WITH MIGRATION ================ 64527.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45353000 -507.421 36.4274 -136.704 36.4274 108.75 -36.7856 -136.704 -36.7856 -450.478 GPRESSURE: 45353000 -281.879 -3.14731 -147.062 41.7409 145.054 -67.7232 -90.4788 -95.2508 -603.161 PRESSAVG: 45353000 -50.3893 8.51331 12.458 8.51331 21.3003 -39.8341 12.458 -39.8341 13.0845 GPRESSAVG: 45353000 -49.4135 8.07868 10.9845 7.97242 22.5992 -40.7057 13.2923 -36.6174 12.7173 TIMING: 45353000 CPU: 64525.8, 0.00979517/step Wall: 64525.8, 0.00979517/step, 12.6439 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45353000 1912.3315 10321.8157 6869.4228 91.4832 -80962.6731 442.5851 0.0000 0.0000 24288.1696 -37036.8652 308.6572 -61325.0348 -36862.5066 310.2523 -283.0497 -246.6623 350889.7697 -5.3348 -4.6990 PRESSURE: 45353500 -86.523 10.7613 148.466 10.7613 175.691 -527.617 148.466 -527.617 -285.654 GPRESSURE: 45353500 -126.46 -37.0374 350.745 -4.52528 202.221 -473.973 178.534 -378.32 -224.3 PRESSAVG: 45353500 18.1544 33.8262 69.1695 33.8262 71.4651 -53.0525 69.1695 -53.0525 -31.4525 GPRESSAVG: 45353500 16.7903 33.2478 69.5525 33.8984 70.0699 -52.8262 70.3714 -54.7336 -30.4334 TIMING: 45353500 CPU: 64530.7, 0.00978524/step Wall: 64530.7, 0.00978524/step, 12.6297 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45353500 1922.3068 10440.5222 6848.7880 94.0400 -81283.9656 521.1550 0.0000 0.0000 24236.4792 -37220.6745 308.0003 -61457.1537 -37055.4111 309.7581 -65.4952 -49.5130 350635.4599 19.3890 18.8089 PRESSURE: 45354000 -517.985 -128.938 -166.463 -128.938 57.5751 64.7414 -166.463 64.7414 -809.624 GPRESSURE: 45354000 -505.247 -159.558 -214.301 -143.468 13.8574 61.5574 -218.512 -0.535653 -664.759 PRESSAVG: 45354000 9.93559 11.7414 -15.0189 11.7414 -43.3446 -55.8777 -15.0189 -55.8777 -0.569823 GPRESSAVG: 45354000 11.4099 11.4863 -16.7627 12.8631 -44.0594 -55.0032 -13.9802 -55.3368 0.89234 TIMING: 45354000 CPU: 64535.7, 0.00984601/step Wall: 64535.7, 0.00984601/step, 12.7068 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45354000 1913.2003 10363.4751 6824.6452 94.6567 -81215.5929 403.4484 0.0000 0.0000 24386.5176 -37229.6495 309.9070 -61616.1670 -37054.1315 308.5074 -423.3446 -385.3830 349914.1075 -11.3263 -10.5857 PRESSURE: 45354500 115.867 110.946 274.874 110.946 386.368 139.01 274.874 139.01 -221.463 GPRESSURE: 45354500 155.184 130.117 103.226 52.1504 484.471 50.8152 336.181 -45.5814 -289.519 PRESSAVG: 45354500 -7.71079 60.7735 29.282 60.7735 -9.40649 -47.9453 29.282 -47.9453 -2.02183 GPRESSAVG: 45354500 -9.07685 61.5385 30.3397 58.466 -8.64807 -49.0254 28.1318 -46.3046 -1.92197 TIMING: 45354500 CPU: 64540.6, 0.00980253/step Wall: 64540.6, 0.00980253/step, 12.6493 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45354500 1958.7436 10371.5484 6858.7036 84.4527 -81564.2790 822.1828 0.0000 0.0000 24205.7970 -37262.8508 307.6104 -61468.6478 -37089.4467 309.0478 93.5902 116.7120 349560.5405 -6.3797 -6.5490 LDB: ============= START OF LOAD BALANCING ============== 64542.7 LDB: ============== END OF LOAD BALANCING =============== 64542.7 LDB: =============== DONE WITH MIGRATION ================ 64542.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64543.1 LDB: Largest compute 95 load 0.046784 is 14.2% of average load 0.330151 LDB: Average compute 0.012445 is 3.8% of average load 0.330151 LDB: TIME 64543.1 LOAD: AVG 0.330151 MAX 0.358325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64543.1 LOAD: AVG 0.330151 MAX 0.358325 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64543.2 LOAD: AVG 0.330151 MAX 0.349529 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64543.2 LDB: =============== DONE WITH MIGRATION ================ 64543.2 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 -277.189 -148.062 -141.439 -148.062 -374.806 444.16 -141.439 444.16 86.1157 GPRESSURE: 45355000 -213.543 -146.171 -130.412 -137.41 -405.543 442.896 -30.1971 232.761 185.386 PRESSAVG: 45355000 50.2104 53.8979 17.5385 53.8979 -35.0569 -3.33536 17.5385 -3.33536 -25.2325 GPRESSAVG: 45355000 54.0737 54.2775 18.0072 54.4364 -34.6534 -3.79885 20.85 -1.8974 -25.777 TIMING: 45355000 CPU: 64545.5, 0.00985094/step Wall: 64545.5, 0.00985094/step, 12.7104 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45355000 1939.2332 10540.6289 6809.2931 93.6540 -81526.4123 516.6370 0.0000 0.0000 24404.8275 -37222.1386 310.1397 -61626.9661 -37061.1000 309.2678 -188.6266 -144.5667 350007.0574 -3.3597 -2.1189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45355000 PRESSURE: 45355500 346.044 221.881 43.9497 221.881 194.611 16.522 43.9497 16.522 -366.321 GPRESSURE: 45355500 199.342 438.96 -126.54 136.943 229.561 193.573 13.6763 -93.4818 -229.541 PRESSAVG: 45355500 -1.71024 75.5596 39.1102 75.5596 14.2187 16.5328 39.1102 16.5328 -0.495879 GPRESSAVG: 45355500 -2.41819 77.7615 39.0167 72.0756 14.4175 17.508 38.0074 17.8147 0.429144 TIMING: 45355500 CPU: 64550.4, 0.00973611/step Wall: 64550.4, 0.00973612/step, 12.5609 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45355500 1931.0115 10257.1569 6816.9621 96.3080 -81463.8965 705.1688 0.0000 0.0000 24258.8429 -37398.4463 308.2845 -61657.2892 -37225.3173 308.9386 58.1116 66.4541 350625.6720 4.0042 4.1428 PRESSURE: 45356000 86.1339 10.6926 -83.0294 10.6926 254.002 143.131 -83.0294 143.131 173.603 GPRESSURE: 45356000 304.132 192.441 53.2265 -34.4159 273.117 38.3601 -68.2227 130.83 42.9513 PRESSAVG: 45356000 13.1826 1.16895 40.2762 1.16895 -28.6298 6.89121 40.2762 6.89121 38.7015 GPRESSAVG: 45356000 13.4731 0.713566 41.0193 2.52473 -29.5481 3.91341 41.1622 5.4067 39.6288 TIMING: 45356000 CPU: 64555.2, 0.00971333/step Wall: 64555.2, 0.00971333/step, 12.5302 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45356000 1908.7296 10466.5844 6907.5443 102.2676 -81487.2182 655.3456 0.0000 0.0000 24294.2323 -37152.5143 308.7343 -61446.7467 -36985.1223 308.7477 171.2462 206.7335 351000.3415 7.7514 7.8513 LDB: ============= START OF LOAD BALANCING ============== 64558.4 LDB: ============== END OF LOAD BALANCING =============== 64558.4 LDB: =============== DONE WITH MIGRATION ================ 64558.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64558.7 LDB: Largest compute 2527 load 0.046129 is 14.0% of average load 0.330443 LDB: Average compute 0.012461 is 3.8% of average load 0.330443 LDB: TIME 64558.8 LOAD: AVG 0.330443 MAX 0.356145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64558.8 LOAD: AVG 0.330443 MAX 0.356145 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64558.8 LOAD: AVG 0.330443 MAX 0.350067 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64558.8 LDB: =============== DONE WITH MIGRATION ================ 64558.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45356500 -146.241 -63.6577 60.4403 -63.6577 -217.571 -84.6233 60.4403 -84.6233 -252.859 GPRESSURE: 45356500 -19.9893 -59.9255 48.576 -37.5548 -349.102 -374.661 146.678 -80.5751 -170.861 PRESSAVG: 45356500 45.2664 -33.5354 61.1007 -33.5354 -77.4394 33.7307 61.1007 33.7307 6.52115 GPRESSAVG: 45356500 46.5136 -34.1345 58.4795 -34.3104 -77.3094 33.2166 62.1678 34.1183 6.29267 TIMING: 45356500 CPU: 64560.1, 0.00970935/step Wall: 64560.1, 0.00970935/step, 12.5237 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45356500 1873.8725 10577.0622 6908.0613 99.8630 -81512.6964 615.5243 0.0000 0.0000 24327.7889 -37110.5242 309.1607 -61438.3131 -36934.3466 309.8735 -205.5569 -179.9843 350377.6383 -8.5506 -8.1677 PRESSURE: 45357000 314.584 161.176 121.277 161.176 203.123 117.805 121.277 117.805 618.09 GPRESSURE: 45357000 432.41 64.5736 224.372 43.7694 88.3327 143.638 -42.4327 74.0573 568.426 PRESSAVG: 45357000 3.71424 62.0952 34.2395 62.0952 -29.5968 29.4399 34.2395 29.4399 -21.852 GPRESSAVG: 45357000 4.78288 60.8947 33.2858 61.9029 -31.0438 32.0732 33.9635 29.5884 -21.0896 TIMING: 45357000 CPU: 64564.9, 0.00976769/step Wall: 64564.9, 0.00976769/step, 12.5976 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45357000 1880.6600 10386.3459 6906.2827 102.0430 -81341.4467 483.2885 0.0000 0.0000 24282.0078 -37300.8189 308.5789 -61582.8267 -37131.7666 309.6280 378.5988 363.0562 348903.9480 -15.9115 -15.7835 PRESSURE: 45357500 276.014 -116.308 23.2904 -116.308 69.4276 -194.094 23.2904 -194.094 217.01 GPRESSURE: 45357500 276.311 -157.33 111.462 -103.498 0.538817 -246.283 180.812 -147.454 263.048 PRESSAVG: 45357500 82.5822 10.3181 15.5043 10.3181 -69.5086 -8.49424 15.5043 -8.49424 2.2439 GPRESSAVG: 45357500 83.0012 11.9327 14.9912 9.56666 -69.0466 -9.91833 14.5701 -8.80712 2.25068 TIMING: 45357500 CPU: 64569.8, 0.0097167/step Wall: 64569.8, 0.0097167/step, 12.5305 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45357500 1848.3854 10582.1975 6844.8479 78.1570 -81377.6760 542.1888 0.0000 0.0000 24315.6386 -37166.2607 309.0063 -61481.8993 -36982.7541 308.6706 187.4839 179.9662 350324.5636 5.1058 5.4018 LDB: ============= START OF LOAD BALANCING ============== 64573.9 LDB: ============== END OF LOAD BALANCING =============== 64573.9 LDB: =============== DONE WITH MIGRATION ================ 64573.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64574.3 LDB: Largest compute 2527 load 0.047995 is 14.5% of average load 0.331245 LDB: Average compute 0.012467 is 3.8% of average load 0.331245 LDB: TIME 64574.3 LOAD: AVG 0.331245 MAX 0.355323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64574.3 LOAD: AVG 0.331245 MAX 0.355323 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64574.3 LOAD: AVG 0.331245 MAX 0.350565 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64574.3 LDB: =============== DONE WITH MIGRATION ================ 64574.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45358000 547.841 -120.627 -8.60959 -120.627 46.1449 168.981 -8.60959 168.981 -143.916 GPRESSURE: 45358000 466.981 -68.9131 -31.9706 -119.893 43.1018 274.775 -188.956 19.2659 -21.3352 PRESSAVG: 45358000 -4.30335 6.55838 -45.3116 6.55838 75.7848 24.8083 -45.3116 24.8083 6.17593 GPRESSAVG: 45358000 -3.15331 6.5605 -44.8349 9.34101 75.2867 27.6408 -46.0273 24.2677 5.17615 TIMING: 45358000 CPU: 64574.7, 0.00971878/step Wall: 64574.7, 0.00971878/step, 12.5318 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45358000 1855.3527 10355.4325 6824.3491 102.3847 -81527.5541 693.1764 0.0000 0.0000 24530.1040 -37166.7548 311.7318 -61696.8588 -36991.1553 310.1094 150.0235 162.9158 350962.2018 25.8858 25.7698 PRESSURE: 45358500 117.202 185.912 289.189 185.912 548.613 -29.5538 289.189 -29.5538 469.027 GPRESSURE: 45358500 153.503 268.863 304.8 174.152 579.868 66.264 121.8 68.0003 437.032 PRESSAVG: 45358500 -18.041 23.3249 -5.78505 23.3249 -25.5857 51.2234 -5.78505 51.2234 30.2412 GPRESSAVG: 45358500 -19.2464 23.5758 -6.13129 21.6113 -25.6153 50.2441 -5.64949 51.2076 30.1922 TIMING: 45358500 CPU: 64579.5, 0.00971426/step Wall: 64579.5, 0.00971426/step, 12.5246 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45358500 1879.9676 10425.5212 6909.1161 94.0828 -81916.2796 874.7069 0.0000 0.0000 24520.9713 -37211.9136 311.6157 -61732.8849 -37025.4208 309.1948 378.2806 390.1342 348985.1527 -4.4618 -4.8898 PRESSURE: 45359000 -39.2521 25.3311 320.645 25.3311 -349.06 151.038 320.645 151.038 -565.875 GPRESSURE: 45359000 -210.493 -61.1558 321.286 157.588 -183.845 135.854 383.275 327.974 -463.386 PRESSAVG: 45359000 -4.845 4.85152 13.6327 4.85152 36.0216 34.0379 13.6327 34.0379 26.7767 GPRESSAVG: 45359000 -5.73604 4.89132 16.2169 6.9649 36.7012 34.7275 15.7878 34.0761 26.3201 TIMING: 45359000 CPU: 64584.4, 0.00968928/step Wall: 64584.4, 0.00968928/step, 12.4911 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45359000 1859.0464 10396.9241 6896.7641 94.9228 -81467.5864 479.9285 0.0000 0.0000 24639.7630 -37100.2375 313.1253 -61740.0005 -36921.1856 310.1874 -318.0623 -285.9079 349153.6999 19.3178 19.0951 LDB: ============= START OF LOAD BALANCING ============== 64589.5 LDB: ============== END OF LOAD BALANCING =============== 64589.5 LDB: =============== DONE WITH MIGRATION ================ 64589.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64589.9 LDB: Largest compute 2514 load 0.049203 is 15.0% of average load 0.328887 LDB: Average compute 0.012425 is 3.8% of average load 0.328887 LDB: TIME 64589.9 LOAD: AVG 0.328887 MAX 0.350394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64589.9 LOAD: AVG 0.328887 MAX 0.350394 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64589.9 LOAD: AVG 0.328887 MAX 0.348379 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64589.9 LDB: =============== DONE WITH MIGRATION ================ 64589.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45359500 241.313 -63.5862 -86.9487 -63.5862 86.5206 -131.192 -86.9487 -131.192 -235.579 GPRESSURE: 45359500 247.435 -178.666 144.72 83.6518 218.376 -358.053 106.144 123.506 -323.168 PRESSAVG: 45359500 -0.660007 8.56564 52.183 8.56564 13.1107 -20.2188 52.183 -20.2188 -2.71405 GPRESSAVG: 45359500 -0.529926 9.52376 51.1574 8.00692 13.2135 -19.9116 51.3525 -19.2035 -2.15367 TIMING: 45359500 CPU: 64589.2, 0.00973461/step Wall: 64589.2, 0.00973461/step, 12.5482 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45359500 1948.9677 10492.2550 6817.8920 83.2657 -81333.6000 632.1022 0.0000 0.0000 24271.1389 -37087.9786 308.4408 -61359.1175 -36912.1857 310.0767 30.7515 47.5476 349019.8105 3.2456 3.5100 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 -357.056 302.315 211.658 302.315 -58.1316 -29.096 211.658 -29.096 208.388 GPRESSURE: 45360000 -170.99 191.613 154.618 245.067 -160.544 50.7347 251.601 2.15132 186.237 PRESSAVG: 45360000 31.2634 18.8381 12.4132 18.8381 0.0680451 -42.3044 12.4132 -42.3044 -7.00502 GPRESSAVG: 45360000 31.9724 19.5437 12.5006 19.3589 0.408338 -41.8919 9.90559 -44.1015 -6.0519 TIMING: 45360000 CPU: 64594.1, 0.00972679/step Wall: 64594.1, 0.00972678/step, 12.5367 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45360000 1837.0623 10461.2967 6830.7475 80.8514 -80798.1306 167.3282 0.0000 0.0000 24562.8134 -36858.0311 312.1474 -61420.8445 -36671.5194 310.8238 -68.9330 -48.4321 349947.9436 8.1088 8.7763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45360000 PRESSURE: 45360500 124.809 50.8802 105.28 50.8802 30.4445 295.536 105.28 295.536 24.3501 GPRESSURE: 45360500 198.291 84.3345 147.245 3.38411 -40.0897 281.849 -74.278 239.117 110.111 PRESSAVG: 45360500 44.1262 24.6901 44.3046 24.6901 -78.1751 -30.8728 44.3046 -30.8728 -17.6432 GPRESSAVG: 45360500 43.5692 23.9695 44.9654 24.2925 -79.0714 -31.6944 43.945 -31.1758 -16.466 TIMING: 45360500 CPU: 64598.9, 0.00968221/step Wall: 64598.9, 0.00968221/step, 12.4779 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45360500 1907.0536 10545.3028 6872.4389 89.4360 -81071.1739 423.1762 0.0000 0.0000 24203.4713 -37030.2949 307.5809 -61233.7662 -36840.6420 311.2358 59.8680 89.4373 349926.9971 -17.2307 -17.3227 LDB: ============= START OF LOAD BALANCING ============== 64605 LDB: ============== END OF LOAD BALANCING =============== 64605 LDB: =============== DONE WITH MIGRATION ================ 64605 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64605.4 LDB: Largest compute 2613 load 0.045564 is 13.8% of average load 0.331363 LDB: Average compute 0.012449 is 3.8% of average load 0.331363 LDB: TIME 64605.4 LOAD: AVG 0.331363 MAX 0.360056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64605.4 LOAD: AVG 0.331363 MAX 0.360056 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64605.4 LOAD: AVG 0.331363 MAX 0.350809 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64605.4 LDB: =============== DONE WITH MIGRATION ================ 64605.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45361000 -646.757 -1.66396 -5.03057 -1.66396 257.405 48.8551 -5.03057 48.8551 -353.204 GPRESSURE: 45361000 -521.985 72.967 -149.866 -129.898 128.414 173.867 -160.333 7.18425 -335.928 PRESSAVG: 45361000 103.878 62.119 -36.6792 62.119 -84.4147 -49.8203 -36.6792 -49.8203 -17.7056 GPRESSAVG: 45361000 104.661 62.3168 -34.6029 63.7618 -84.2202 -50.3991 -36.4001 -48.3461 -16.7976 TIMING: 45361000 CPU: 64603.8, 0.00965713/step Wall: 64603.8, 0.00965713/step, 12.4443 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45361000 1880.2904 10516.0015 6891.4014 79.6976 -81371.1647 665.9442 0.0000 0.0000 24498.2668 -36839.5627 311.3272 -61337.8295 -36650.5336 310.9986 -247.5188 -243.1665 350695.1940 0.5858 1.2143 PRESSURE: 45361500 -163.847 325.125 196.67 325.125 -179.628 234.907 196.67 234.907 -412.092 GPRESSURE: 45361500 -152.81 213.239 259.041 5.24695 -120.376 175.719 335.248 105.677 -372.719 PRESSAVG: 45361500 49.4307 33.1742 -25.8695 33.1742 -64.4586 7.13404 -25.8695 7.13404 2.9798 GPRESSAVG: 45361500 48.2255 32.0592 -25.4289 32.9695 -64.4427 5.28753 -24.9471 8.05631 4.96462 TIMING: 45361500 CPU: 64608.6, 0.0096487/step Wall: 64608.6, 0.0096487/step, 12.4321 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45361500 1897.5606 10439.6270 6937.9496 87.8772 -80986.3022 403.9191 0.0000 0.0000 24321.6776 -36897.6910 309.0830 -61219.3687 -36720.0631 311.3141 -251.8556 -215.3016 351857.3930 -4.0160 -3.7509 PRESSURE: 45362000 -106.355 -91.7665 -337.31 -91.7665 -72.0163 292.078 -337.31 292.078 -71.0888 GPRESSURE: 45362000 -1.16216 256.38 -204.2 -112.085 -69.0979 163.316 -419.471 234.239 -161.823 PRESSAVG: 45362000 94.2013 33.6502 19.1507 33.6502 -83.6755 12.9894 19.1507 12.9894 -13.1952 GPRESSAVG: 45362000 94.027 34.0675 18.8709 34.1467 -83.5924 14.1942 16.8527 13.8693 -13.0249 TIMING: 45362000 CPU: 64613.4, 0.00961136/step Wall: 64613.4, 0.00961136/step, 12.3826 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45362000 1925.0646 10540.6736 6881.6591 93.4368 -81358.0566 668.0020 0.0000 0.0000 24275.0064 -36974.2142 308.4899 -61249.2206 -36796.1105 310.8581 -83.1533 -77.3610 352340.6105 -0.8898 -0.8635 PRESSURE: 45362500 249.872 -120.665 -280.933 -120.665 52.0549 468.678 -280.933 468.678 350.048 GPRESSURE: 45362500 335.642 -140.471 -315.02 30.1277 -41.0435 328.882 -186.227 263.031 378.527 PRESSAVG: 45362500 71.14 44.1096 -18.3974 44.1096 -81.212 -40.8551 -18.3974 -40.8551 14.74 GPRESSAVG: 45362500 70.6111 44.8525 -17.3144 43.046 -81.1782 -41.1052 -15.2784 -40.45 15.3777 TIMING: 45362500 CPU: 64618.2, 0.0096058/step Wall: 64618.2, 0.0096058/step, 12.3741 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45362500 1838.8414 10397.2633 6844.3394 75.3903 -81411.9602 714.8678 0.0000 0.0000 24516.0820 -37025.1760 311.5536 -61541.2580 -36850.3579 310.5517 217.3250 224.3749 351438.1577 1.5560 1.6035 LDB: ============= START OF LOAD BALANCING ============== 64620.4 LDB: ============== END OF LOAD BALANCING =============== 64620.4 LDB: =============== DONE WITH MIGRATION ================ 64620.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64620.8 LDB: Largest compute 2514 load 0.042698 is 13.0% of average load 0.328895 LDB: Average compute 0.012414 is 3.8% of average load 0.328895 LDB: TIME 64620.8 LOAD: AVG 0.328895 MAX 0.357524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64620.8 LOAD: AVG 0.328895 MAX 0.357524 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64620.8 LOAD: AVG 0.328895 MAX 0.347245 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64620.8 LDB: =============== DONE WITH MIGRATION ================ 64620.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45363000 338.577 -29.8472 10.3663 -29.8472 590.172 -110.112 10.3663 -110.112 483.516 GPRESSURE: 45363000 336.543 127.828 98.915 72.7438 672.767 -111.407 -25.7959 -97.3905 480.985 PRESSAVG: 45363000 23.2059 3.54824 10.1329 3.54824 -15.948 -11.8835 10.1329 -11.8835 18.8014 GPRESSAVG: 45363000 23.0284 3.10407 11.997 4.72006 -17.6899 -11.494 6.27835 -14.0049 17.8521 TIMING: 45363000 CPU: 64623.1, 0.00975006/step Wall: 64623.1, 0.00975006/step, 12.5586 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45363000 1937.2530 10239.0026 6910.9419 95.6873 -81520.4379 696.7602 0.0000 0.0000 24346.0897 -37294.7032 309.3933 -61640.7929 -37108.9339 308.9503 470.7552 496.7650 349669.8648 8.6864 7.7302 PRESSURE: 45363500 -68.5953 119.718 -301.642 119.718 105.05 -151.965 -301.642 -151.965 173.268 GPRESSURE: 45363500 -11.1199 173.384 -343.503 132.831 157.898 -60.3746 -230.931 -86.7143 153.761 PRESSAVG: 45363500 30.3882 61.6764 -19.96 61.6764 -21.9579 -40.0667 -19.96 -40.0667 -3.29442 GPRESSAVG: 45363500 31.2094 60.9161 -21.0432 62.8754 -23.0751 -38.4805 -22.6811 -38.4778 -3.35431 TIMING: 45363500 CPU: 64628, 0.00976303/step Wall: 64628, 0.00976303/step, 12.574 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45363500 1859.8574 10512.7573 6884.3477 101.5694 -81658.4874 726.3008 0.0000 0.0000 24161.8313 -37411.8234 307.0517 -61573.6547 -37241.7531 307.8749 69.9077 100.1795 350746.9129 1.7120 1.5933 PRESSURE: 45364000 -716.182 294.668 -261.247 294.668 -439.437 -75.3159 -261.247 -75.3159 -327.578 GPRESSURE: 45364000 -758.088 166.111 -226.579 76.7374 -406.654 -102.358 -218.289 -62.8293 -331.349 PRESSAVG: 45364000 23.6755 14.2782 -11.0166 14.2782 -40.8448 19.0747 -11.0166 19.0747 -7.11925 GPRESSAVG: 45364000 23.161 13.8437 -11.0048 12.5155 -40.9952 17.9864 -10.8841 20.3799 -5.6551 TIMING: 45364000 CPU: 64632.8, 0.0097187/step Wall: 64632.8, 0.0097187/step, 12.5155 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45364000 1940.2599 10510.0955 6817.6842 80.9841 -81204.1545 480.6365 0.0000 0.0000 24397.2098 -36977.2845 310.0429 -61374.4943 -36807.3913 309.9851 -494.3988 -498.6972 352900.3191 -8.0962 -7.8298 LDB: ============= START OF LOAD BALANCING ============== 64636 LDB: ============== END OF LOAD BALANCING =============== 64636 LDB: =============== DONE WITH MIGRATION ================ 64636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64636.4 LDB: Largest compute 132 load 0.043277 is 13.1% of average load 0.330138 LDB: Average compute 0.012433 is 3.8% of average load 0.330138 LDB: TIME 64636.4 LOAD: AVG 0.330138 MAX 0.353726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64636.4 LOAD: AVG 0.330138 MAX 0.353726 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64636.4 LOAD: AVG 0.330138 MAX 0.348857 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64636.4 LDB: =============== DONE WITH MIGRATION ================ 64636.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45364500 173.37 50.2381 80.0357 50.2381 426.25 -43.8702 80.0357 -43.8702 -645.458 GPRESSURE: 45364500 192.675 89.3878 -121.617 284.185 360.933 -308.645 88.3771 50.1139 -508.605 PRESSAVG: 45364500 45.1818 110.789 -5.90654 110.789 -32.7988 -6.49009 -5.90654 -6.49009 45.0597 GPRESSAVG: 45364500 45.1526 110.204 -4.55471 110.298 -33.279 -7.12991 -5.8325 -7.70329 45.4635 TIMING: 45364500 CPU: 64637.7, 0.00969337/step Wall: 64637.7, 0.00969337/step, 12.4816 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45364500 1913.1319 10397.3464 6877.5081 91.8686 -81670.2064 721.2620 0.0000 0.0000 24681.6522 -36987.4373 313.6576 -61669.0895 -36810.1290 310.3928 -15.2794 15.0011 350163.5180 19.1476 19.1124 PRESSURE: 45365000 -894.125 -413.699 -52.4849 -413.699 -728.778 -233.009 -52.4849 -233.009 -144.285 GPRESSURE: 45365000 -769.894 -543.413 -31.5952 -364.448 -763.937 -220.778 8.3289 -295.204 -140.266 PRESSAVG: 45365000 -32.5442 31.6211 7.25049 31.6211 50.3084 -31.8015 7.25049 -31.8015 -6.09596 GPRESSAVG: 45365000 -33.9302 33.6748 8.30427 33.0504 49.9127 -31.3194 5.04379 -31.4832 -7.35279 TIMING: 45365000 CPU: 64642.5, 0.00969945/step Wall: 64642.5, 0.00969945/step, 12.488 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45365000 1914.0363 10582.6280 6859.5212 109.5203 -81161.9041 390.7674 0.0000 0.0000 24392.2343 -36913.1966 309.9797 -61305.4309 -36737.6715 310.4319 -589.0629 -558.0323 350571.1897 3.8894 2.8766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45365000 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: 45365500 -504.1 217.438 -71.3581 217.438 -108.449 -128.799 -71.3581 -128.799 -249.469 GPRESSURE: 45365500 -527.717 142.4 -47.1142 100.99 -170.018 -283.025 38.7008 -110.79 -91.5924 PRESSAVG: 45365500 -50.6351 19.6575 -2.4592 19.6575 13.7355 -65.9438 -2.4592 -65.9438 13.7343 GPRESSAVG: 45365500 -51.2078 22.902 -3.92898 19.938 14.3769 -65.5297 -2.74574 -67.5831 13.7602 TIMING: 45365500 CPU: 64647.4, 0.00969697/step Wall: 64647.4, 0.00969697/step, 12.4835 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45365500 1865.7426 10359.2642 6870.7562 88.4890 -81270.2125 560.6942 0.0000 0.0000 24491.0753 -37034.1909 311.2358 -61525.2662 -36851.7347 310.6429 -287.3393 -263.1092 352369.0616 -7.7218 -7.6902 LDB: ============= START OF LOAD BALANCING ============== 64651.5 LDB: ============== END OF LOAD BALANCING =============== 64651.5 LDB: =============== DONE WITH MIGRATION ================ 64651.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64651.9 LDB: Largest compute 2514 load 0.045443 is 13.8% of average load 0.330441 LDB: Average compute 0.012462 is 3.8% of average load 0.330441 LDB: TIME 64651.9 LOAD: AVG 0.330441 MAX 0.355629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64651.9 LOAD: AVG 0.330441 MAX 0.355629 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64651.9 LOAD: AVG 0.330441 MAX 0.349957 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64651.9 LDB: =============== DONE WITH MIGRATION ================ 64651.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45366000 -84.7477 322.274 182.693 322.274 -187.495 394.988 182.693 394.988 -307.665 GPRESSURE: 45366000 -61.0998 224.719 229.687 293.321 -112.281 297.943 20.4991 409.53 -303.342 PRESSAVG: 45366000 -14.716 16.2451 -12.6994 16.2451 -34.2276 -32.5557 -12.6994 -32.5557 18.937 GPRESSAVG: 45366000 -15.4092 15.7019 -13.2976 16.0073 -35.467 -31.2401 -12.1998 -32.0441 18.3322 TIMING: 45366000 CPU: 64652.2, 0.00973364/step Wall: 64652.2, 0.00973364/step, 12.5294 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45366000 1886.1976 10444.4499 6914.8542 83.1645 -81364.5018 639.2596 0.0000 0.0000 24276.4847 -37120.0914 308.5087 -61396.5761 -36949.2222 309.6565 -193.3026 -158.9075 351033.6624 -10.0022 -10.8480 PRESSURE: 45366500 132.966 225.946 -311.375 225.946 -60.1508 112.25 -311.375 112.25 -97.6098 GPRESSURE: 45366500 83.4761 443.358 -294.117 218.924 -64.4739 277.552 -375.284 37.3105 -73.3828 PRESSAVG: 45366500 29.2771 7.10379 -50.7658 7.10379 -53.3696 -51.6734 -50.7658 -51.6734 25.3962 GPRESSAVG: 45366500 29.4727 6.26341 -52.2964 6.28997 -52.384 -49.5162 -50.8987 -54.5289 24.175 TIMING: 45366500 CPU: 64657.1, 0.00965885/step Wall: 64657.1, 0.00965885/step, 12.4317 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45366500 1907.3044 10484.4936 6825.0035 91.8847 -81379.5409 730.7323 0.0000 0.0000 24368.0248 -36972.0975 309.6720 -61340.1224 -36804.2242 310.0288 -8.2648 -18.1269 351423.6351 0.4346 0.4213 PRESSURE: 45367000 128.29 377.024 -125.585 377.024 361.785 172.644 -125.585 172.644 4.99362 GPRESSURE: 45367000 80.8781 262.831 -93.6317 294.006 504.697 147.217 -48.2493 133.818 -73.3277 PRESSAVG: 45367000 13.5738 8.26088 -32.4732 8.26088 21.9277 -38.0952 -32.4732 -38.0952 -22.4573 GPRESSAVG: 45367000 12.5923 7.88072 -32.5281 7.25863 22.6391 -40.705 -32.0031 -36.0272 -21.4529 TIMING: 45367000 CPU: 64661.9, 0.00966709/step Wall: 64661.9, 0.00966709/step, 12.441 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45367000 1842.8156 10429.9880 6912.3274 73.7599 -81342.0596 592.2022 0.0000 0.0000 24612.8763 -36878.0902 312.7836 -61490.9665 -36697.2425 311.2241 165.0230 170.7491 349143.8451 4.3481 4.5929 LDB: ============= START OF LOAD BALANCING ============== 64667 LDB: ============== END OF LOAD BALANCING =============== 64667 LDB: =============== DONE WITH MIGRATION ================ 64667 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64667.4 LDB: Largest compute 95 load 0.045138 is 13.7% of average load 0.330205 LDB: Average compute 0.012439 is 3.8% of average load 0.330205 LDB: TIME 64667.4 LOAD: AVG 0.330205 MAX 0.355954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64667.4 LOAD: AVG 0.330205 MAX 0.355954 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64667.4 LOAD: AVG 0.330205 MAX 0.349622 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64667.4 LDB: =============== DONE WITH MIGRATION ================ 64667.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45367500 369.577 119.545 -158.672 119.545 800.997 -139.982 -158.672 -139.982 63.7541 GPRESSURE: 45367500 481.672 37.3817 -314.625 109.111 617.313 21.9089 -142.802 -236.771 196.331 PRESSAVG: 45367500 34.1156 -9.53568 -60.0071 -9.53568 -23.4606 -51.2035 -60.0071 -51.2035 2.65567 GPRESSAVG: 45367500 34.5685 -7.86626 -62.1495 -9.5927 -23.8956 -53.0229 -60.0919 -52.2978 4.37213 TIMING: 45367500 CPU: 64666.7, 0.00970719/step Wall: 64666.7, 0.00970719/step, 12.4913 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45367500 1888.8933 10554.4251 6885.8758 93.8413 -81329.5726 722.1202 0.0000 0.0000 24474.1010 -36710.3159 311.0201 -61184.4168 -36540.5685 311.6520 411.4427 431.7721 351112.8233 4.4369 5.0150 PRESSURE: 45368000 -194.38 -50.7759 24.2917 -50.7759 -353.652 193.944 24.2917 193.944 19.9719 GPRESSURE: 45368000 -272.195 -309.83 50.8808 -33.4811 -255.511 53.149 -99.4231 247.067 46.0484 PRESSAVG: 45368000 50.5083 35.4506 7.95116 35.4506 -6.15749 8.88302 7.95116 8.88302 17.3419 GPRESSAVG: 45368000 51.0092 33.8025 9.89835 35.4017 -4.47642 7.96331 7.68664 7.36649 16.6281 TIMING: 45368000 CPU: 64671.6, 0.00963728/step Wall: 64671.6, 0.00963728/step, 12.4 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45368000 1927.2317 10572.7062 6868.4552 107.8501 -81141.5676 519.0970 0.0000 0.0000 24447.2421 -36698.9854 310.6787 -61146.2275 -36518.5150 311.8909 -176.0198 -160.5525 350047.3187 20.5642 21.0536 PRESSURE: 45368500 54.7125 -534.154 -259.962 -534.154 -160.933 4.95054 -259.962 4.95054 -172.983 GPRESSURE: 45368500 -6.9959 -588.018 -260.822 -475.156 -128.682 -77.1763 -152.737 130.551 -99.1008 PRESSAVG: 45368500 88.4998 -16.4125 -11.608 -16.4125 -48.9121 14.3884 -11.608 14.3884 15.1418 GPRESSAVG: 45368500 88.0552 -14.7369 -12.5831 -16.6609 -47.8308 15.8183 -11.2957 14.4245 14.2601 TIMING: 45368500 CPU: 64676.4, 0.0096706/step Wall: 64676.4, 0.0096706/step, 12.4415 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45368500 1941.9703 10437.4492 6859.3210 93.5189 -81303.1924 691.5665 0.0000 0.0000 24232.1133 -37047.2532 307.9448 -61279.3665 -36861.0423 310.5866 -93.0679 -78.2597 351116.9963 18.2432 18.1615 LDB: ============= START OF LOAD BALANCING ============== 64682.4 LDB: ============== END OF LOAD BALANCING =============== 64682.4 LDB: =============== DONE WITH MIGRATION ================ 64682.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64682.8 LDB: Largest compute 2515 load 0.043303 is 13.2% of average load 0.329180 LDB: Average compute 0.012418 is 3.8% of average load 0.329180 LDB: TIME 64682.8 LOAD: AVG 0.32918 MAX 0.363271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64682.8 LOAD: AVG 0.32918 MAX 0.363271 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64682.8 LOAD: AVG 0.32918 MAX 0.348701 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64682.8 LDB: =============== DONE WITH MIGRATION ================ 64682.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45369000 434.792 -34.3676 -170.638 -34.3676 -163.817 10.8522 -170.638 10.8522 1.45076 GPRESSURE: 45369000 343.615 32.2969 -124.096 154.937 -157.043 -78.9206 -199.003 50.2108 157.661 PRESSAVG: 45369000 43.2712 28.1139 -39.4673 28.1139 -6.07463 8.04861 -39.4673 8.04861 23.6867 GPRESSAVG: 45369000 41.4417 28.3132 -38.675 27.5861 -6.38573 7.83652 -38.9384 8.98662 23.8368 TIMING: 45369000 CPU: 64681.2, 0.00968723/step Wall: 64681.2, 0.00968723/step, 12.4615 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45369000 1834.4468 10464.1603 6912.5473 95.0629 -81549.1208 642.0103 0.0000 0.0000 24405.5635 -37195.3298 310.1491 -61600.8932 -37016.4532 309.7700 90.8086 114.7445 350958.6322 20.2944 19.6309 PRESSURE: 45369500 -474.316 -558.026 278.951 -558.026 -736.511 58.3979 278.951 58.3979 -500.644 GPRESSURE: 45369500 -424.068 -479.91 117.586 -593.992 -653.286 -170.442 139.566 161.813 -572.517 PRESSAVG: 45369500 8.15432 21.7031 -53.3707 21.7031 -30.4841 -18.3557 -53.3707 -18.3557 6.29039 GPRESSAVG: 45369500 8.89827 24.545 -54.0889 21.6168 -28.3664 -19.1444 -54.0405 -17.1598 5.69625 TIMING: 45369500 CPU: 64686.1, 0.00973382/step Wall: 64686.1, 0.00973382/step, 12.5201 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45369500 2010.3060 10364.8229 6833.0101 94.1506 -81416.7395 566.9545 0.0000 0.0000 24246.0349 -37301.4605 308.1218 -61547.4954 -37124.0142 308.7543 -570.4902 -549.9569 351519.1490 -5.3465 -4.5906 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 -303.5 305.535 -7.64979 305.535 -116.118 139.169 -7.64979 139.169 89.3384 GPRESSURE: 45370000 -256.805 38.9398 -5.12397 272.536 26.835 10.4527 164.098 181.808 -45.3149 PRESSAVG: 45370000 37.6181 -15.1024 -13.6585 -15.1024 -39.119 -44.5324 -13.6585 -44.5324 5.14154 GPRESSAVG: 45370000 36.6682 -14.9957 -13.836 -15.5952 -39.5496 -44.305 -11.7723 -43.4199 3.38265 TIMING: 45370000 CPU: 64691, 0.00971626/step Wall: 64691, 0.00971626/step, 12.4962 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45370000 1877.0154 10410.6312 6896.7842 93.9102 -81513.5357 679.0810 0.0000 0.0000 24397.8759 -37158.2378 310.0514 -61556.1136 -36983.2732 309.3435 -110.0930 -91.7616 350763.9726 1.2136 0.1671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45370000 PRESSURE: 45370500 -62.2216 -95.6566 -242.189 -95.6566 -328.652 -98.2311 -242.189 -98.2311 385.079 GPRESSURE: 45370500 7.7923 -258.426 -251.946 -43.6653 -218.186 -229.971 -240.367 70.9038 269.731 PRESSAVG: 45370500 25.0859 14.6033 7.60266 14.6033 -24.8715 2.74737 7.60266 2.74737 4.25615 GPRESSAVG: 45370500 23.7846 13.358 7.75087 16.2366 -25.4147 1.47582 7.11722 3.42184 3.15374 TIMING: 45370500 CPU: 64695.8, 0.00970868/step Wall: 64695.8, 0.00970868/step, 12.4851 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45370500 1912.0948 10496.0851 6898.7327 96.7761 -81533.1234 818.1188 0.0000 0.0000 24331.7114 -36979.6045 309.2106 -61311.3159 -36803.9818 309.9492 -1.9314 19.7793 351313.7524 1.4902 0.5079 LDB: ============= START OF LOAD BALANCING ============== 64698 LDB: ============== END OF LOAD BALANCING =============== 64698 LDB: =============== DONE WITH MIGRATION ================ 64698 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64698.4 LDB: Largest compute 2514 load 0.046117 is 14.0% of average load 0.329594 LDB: Average compute 0.012418 is 3.8% of average load 0.329594 LDB: TIME 64698.4 LOAD: AVG 0.329594 MAX 0.363917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64698.4 LOAD: AVG 0.329594 MAX 0.363917 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64698.4 LOAD: AVG 0.329594 MAX 0.348344 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64698.4 LDB: =============== DONE WITH MIGRATION ================ 64698.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45371000 248.27 -142.473 -239.015 -142.473 388.708 362.001 -239.015 362.001 182.832 GPRESSURE: 45371000 317.627 -286.898 -107.627 82.8074 338.093 276.53 -170.942 238.865 234.166 PRESSAVG: 45371000 88.1399 35.9636 -3.12837 35.9636 -36.1435 26.0012 -3.12837 26.0012 -18.3976 GPRESSAVG: 45371000 88.0931 36.6482 -4.74145 35.4282 -36.5595 26.2166 -0.766965 25.6364 -18.9257 TIMING: 45371000 CPU: 64700.7, 0.00969595/step Wall: 64700.7, 0.00969595/step, 12.4674 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45371000 1836.1253 10311.1946 6937.0993 92.1315 -81387.0615 644.9992 0.0000 0.0000 24290.7777 -37274.7339 308.6904 -61565.5116 -37093.6341 309.6182 273.2699 296.6289 350220.1628 11.1996 10.8693 PRESSURE: 45371500 217.246 9.00869 -308.958 9.00869 -146.733 -152.699 -308.958 -152.699 41.3622 GPRESSURE: 45371500 205.702 -90.1834 -267.93 136.118 -199.72 -83.7116 -53.4028 34.2721 149.607 PRESSAVG: 45371500 67.9077 23.3899 15.2131 23.3899 -71.5301 -18.9 15.2131 -18.9 6.27551 GPRESSAVG: 45371500 69.1067 22.9261 16.0012 23.5383 -71.7873 -19.7727 13.1364 -20.6008 6.51116 TIMING: 45371500 CPU: 64705.5, 0.00962723/step Wall: 64705.5, 0.00962723/step, 12.3777 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45371500 1876.6805 10540.4814 6890.7068 92.7279 -81460.9840 560.7337 0.0000 0.0000 24272.1732 -37227.4805 308.4539 -61499.6537 -37051.7180 308.8279 37.2919 51.8630 350250.3152 0.8844 1.2768 PRESSURE: 45372000 -683.116 99.8601 -47.2062 99.8601 -207.111 318.126 -47.2062 318.126 419.035 GPRESSURE: 45372000 -569.98 85.3169 42.0136 8.1645 -319.774 123.803 -233.711 128.096 483.211 PRESSAVG: 45372000 -14.9184 9.87372 67.218 9.87372 24.1997 7.44812 67.218 7.44812 4.98481 GPRESSAVG: 45372000 -15.3295 11.515 67.6475 8.88702 25.8078 5.64368 66.5691 9.39238 4.67477 TIMING: 45372000 CPU: 64710.3, 0.00957079/step Wall: 64710.3, 0.00957079/step, 12.3038 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45372000 1925.2440 10425.2646 6888.7375 91.8039 -81401.1482 573.7200 0.0000 0.0000 24336.4583 -37159.9200 309.2709 -61496.3783 -36989.8827 308.9020 -157.0639 -135.5141 350541.9186 4.7554 5.0510 LDB: ============= START OF LOAD BALANCING ============== 64713.4 LDB: ============== END OF LOAD BALANCING =============== 64713.4 LDB: =============== DONE WITH MIGRATION ================ 64713.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64713.8 LDB: Largest compute 95 load 0.042874 is 13.0% of average load 0.329701 LDB: Average compute 0.012435 is 3.8% of average load 0.329701 LDB: TIME 64713.8 LOAD: AVG 0.329701 MAX 0.353897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64713.8 LOAD: AVG 0.329701 MAX 0.353897 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64713.8 LOAD: AVG 0.329701 MAX 0.348676 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64713.8 LDB: =============== DONE WITH MIGRATION ================ 64713.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45372500 -309.064 -143.012 237.777 -143.012 -235.401 70.4301 237.777 70.4301 23.9335 GPRESSURE: 45372500 -395.1 -160.116 285.491 -112.979 -181.133 10.0839 163.061 124.184 85.9956 PRESSAVG: 45372500 41.918 16.4168 37.4132 16.4168 0.434883 -29.3341 37.4132 -29.3341 2.63797 GPRESSAVG: 45372500 40.9227 16.5432 36.6077 16.3471 0.675804 -26.7097 35.5394 -27.9758 2.20439 TIMING: 45372500 CPU: 64715.1, 0.00970817/step Wall: 64715.1, 0.00970817/step, 12.479 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45372500 1918.9211 10506.4628 6891.3083 91.2925 -81654.0795 739.1120 0.0000 0.0000 24363.8235 -37143.1593 309.6186 -61506.9829 -36956.5378 309.7624 -173.5104 -163.4123 350423.9475 14.9969 14.6010 PRESSURE: 45373000 -362.691 139.583 30.8058 139.583 -600.849 -137.343 30.8058 -137.343 269.027 GPRESSURE: 45373000 -376.301 139.343 36.103 185.938 -547.926 -207.061 40.6997 -43.4243 319.37 PRESSAVG: 45373000 34.5402 22.4875 -32.0596 22.4875 18.5581 -0.294162 -32.0596 -0.294162 24.1657 GPRESSAVG: 45373000 34.9338 20.1325 -33.6198 20.3601 20.9462 0.0243082 -32.5339 -0.290882 23.8342 TIMING: 45373000 CPU: 64720, 0.00972683/step Wall: 64720, 0.00972683/step, 12.5017 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45373000 1863.6016 10462.8394 6886.6334 98.6941 -81389.8713 488.8654 0.0000 0.0000 24484.8788 -37104.3586 311.1570 -61589.2374 -36924.3316 309.6244 -231.5042 -201.6188 350340.6076 25.7547 26.5714 PRESSURE: 45373500 311.735 -176.427 159.375 -176.427 -35.5369 -88.2529 159.375 -88.2529 -106.827 GPRESSURE: 45373500 126.041 -266.202 185.587 -126.517 84.4493 -21.6182 65.1677 -112.242 39.5735 PRESSAVG: 45373500 -64.3266 83.2326 -15.3095 83.2326 31.8872 -55.838 -15.3095 -55.838 14.1004 GPRESSAVG: 45373500 -65.3123 82.2971 -14.1286 83.5523 29.8812 -55.1929 -14.7367 -59.8558 14.2533 TIMING: 45373500 CPU: 64724.9, 0.00972827/step Wall: 64724.9, 0.00972827/step, 12.5022 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45373500 1903.4695 10460.1427 6900.1186 85.4624 -81408.1675 568.2216 0.0000 0.0000 24413.9308 -37076.8218 310.2554 -61490.7526 -36890.3587 310.5520 56.4571 83.3545 351153.2352 -6.1130 -7.0593 LDB: ============= START OF LOAD BALANCING ============== 64729 LDB: ============== END OF LOAD BALANCING =============== 64729 LDB: =============== DONE WITH MIGRATION ================ 64729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64729.4 LDB: Largest compute 2528 load 0.043256 is 13.1% of average load 0.330381 LDB: Average compute 0.012442 is 3.8% of average load 0.330381 LDB: TIME 64729.4 LOAD: AVG 0.330381 MAX 0.355831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64729.4 LOAD: AVG 0.330381 MAX 0.355831 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64729.4 LOAD: AVG 0.330381 MAX 0.348336 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64729.4 LDB: =============== DONE WITH MIGRATION ================ 64729.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45374000 -378.965 154.488 32.6888 154.488 -533.801 -210.641 32.6888 -210.641 -450.035 GPRESSURE: 45374000 -409.779 65.6275 5.97736 -33.2407 -352.626 -231.301 115.222 -26.3144 -587.785 PRESSAVG: 45374000 -26.508 25.4253 -1.01609 25.4253 21.3065 -44.2566 -1.01609 -44.2566 23.6787 GPRESSAVG: 45374000 -27.0734 23.8912 -1.06287 24.6577 20.1493 -45.2537 1.11153 -43.5919 21.9867 TIMING: 45374000 CPU: 64729.7, 0.0097265/step Wall: 64729.7, 0.0097265/step, 12.4986 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45374000 1922.0943 10485.4435 6855.7400 94.8487 -81268.0345 563.4812 0.0000 0.0000 24252.2812 -37094.1456 308.2011 -61346.4268 -36916.4585 310.0716 -454.2667 -450.0632 350927.4736 6.1590 5.0209 PRESSURE: 45374500 -231.151 -82.7906 -350.016 -82.7906 104.761 -374.005 -350.016 -374.005 -62.935 GPRESSURE: 45374500 -179.245 7.56389 -282.015 20.6955 26.5187 -495.42 -317.238 -363.35 65.1269 PRESSAVG: 45374500 -76.5077 29.6628 1.07233 29.6628 -5.69928 -49.0261 1.07233 -49.0261 16.7179 GPRESSAVG: 45374500 -75.7982 33.057 -0.294886 31.3357 -5.57439 -48.5454 1.35162 -50.3386 15.7495 TIMING: 45374500 CPU: 64734.5, 0.00966686/step Wall: 64734.5, 0.00966686/step, 12.4206 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45374500 1884.1450 10452.0655 6926.5416 93.0589 -81308.9668 531.2774 0.0000 0.0000 24254.5307 -37167.3478 308.2297 -61421.8784 -37002.6248 309.6078 -63.1084 -29.1999 351006.0064 -21.8297 -21.8744 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 481.888 -65.548 -79.3595 -65.548 -626.58 -255.727 -79.3595 -255.727 -92.1826 GPRESSURE: 45375000 397.588 -125.057 66.5222 40.9992 -479.939 -194.984 -18.0039 -226.893 -115.162 PRESSAVG: 45375000 -24.7923 40.2737 39.3832 40.2737 70.4647 -38.8813 39.3832 -38.8813 -17.9337 GPRESSAVG: 45375000 -26.6665 39.5608 39.3689 40.3079 72.774 -38.4027 38.479 -39.89 -17.0125 TIMING: 45375000 CPU: 64739.5, 0.00981982/step Wall: 64739.5, 0.00981982/step, 12.6157 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45375000 1892.1577 10499.2683 6847.4241 90.4355 -81281.0957 667.2920 0.0000 0.0000 24280.9431 -37003.5750 308.5654 -61284.5182 -36826.4212 310.6330 -78.9582 -65.8378 350970.3129 9.2462 9.6983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45375000 LDB: ============= START OF LOAD BALANCING ============== 64744.6 LDB: ============== END OF LOAD BALANCING =============== 64744.6 LDB: =============== DONE WITH MIGRATION ================ 64744.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64745 LDB: Largest compute 2514 load 0.043363 is 13.1% of average load 0.330325 LDB: Average compute 0.012451 is 3.8% of average load 0.330325 LDB: TIME 64745 LOAD: AVG 0.330325 MAX 0.359421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64745 LOAD: AVG 0.330325 MAX 0.359421 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64745 LOAD: AVG 0.330325 MAX 0.34931 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64745 LDB: =============== DONE WITH MIGRATION ================ 64745 Info: useSync: 1 useProxySync: 0 PRESSURE: 45375500 158.482 -169.296 -423.783 -169.296 -326.452 -70.1631 -423.783 -70.1631 -14.0841 GPRESSURE: 45375500 238.445 -34.7856 -478.422 -90.4141 -248.49 -82.547 -370.526 -105.198 -120.701 PRESSAVG: 45375500 -15.6103 39.1554 -33.1544 39.1554 46.0653 -40.6064 -33.1544 -40.6064 -6.16523 GPRESSAVG: 45375500 -13.6139 38.6557 -33.1202 39.4648 47.5762 -40.4789 -31.9726 -40.0065 -8.0452 TIMING: 45375500 CPU: 64744.3, 0.00970228/step Wall: 64744.3, 0.00970228/step, 12.4634 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45375500 1921.6524 10493.5610 6863.1181 84.3186 -81459.0296 657.2258 0.0000 0.0000 24297.6406 -37141.5132 308.7776 -61439.1538 -36966.8802 309.1185 -60.6846 -43.5824 350073.3527 8.0966 8.6390 PRESSURE: 45376000 -228.04 -228.48 138.037 -228.48 -538.252 167.559 138.037 167.559 -70.6831 GPRESSURE: 45376000 -73.8279 -192.342 357.347 -295.189 -548.016 107.813 -103.044 244.33 -99.3063 PRESSAVG: 45376000 7.76581 -4.19177 -55.5805 -4.19177 39.9665 -63.6405 -55.5805 -63.6405 24.9874 GPRESSAVG: 45376000 8.55059 -4.72982 -52.1954 -4.46224 39.4809 -62.2618 -57.7258 -63.3477 26.986 TIMING: 45376000 CPU: 64749.1, 0.00956311/step Wall: 64749.1, 0.00956311/step, 12.2833 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45376000 1935.6537 10494.4540 6838.7369 89.4150 -81195.5188 661.5731 0.0000 0.0000 24384.4412 -36791.2450 309.8807 -61175.6862 -36604.1111 310.8411 -278.9918 -240.3833 351287.3671 24.2399 25.0058 PRESSURE: 45376500 146.024 217.933 -5.91831 217.933 571.761 -5.79905 -5.91831 -5.79905 915.121 GPRESSURE: 45376500 295.928 100.096 16.2226 206.339 550.444 60.2856 122.037 89.836 833.203 PRESSAVG: 45376500 -58.527 34.0795 -1.48079 34.0795 52.2877 -66.9536 -1.48079 -66.9536 -8.56628 GPRESSAVG: 45376500 -59.3449 34.0391 -0.370347 34.6739 52.2142 -66.6268 -0.84275 -67.8134 -9.01394 TIMING: 45376500 CPU: 64753.9, 0.0096877/step Wall: 64753.9, 0.0096877/step, 12.442 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45376500 1963.1881 10406.5064 6829.0900 99.5155 -81488.1760 876.6387 0.0000 0.0000 24515.2209 -36798.0164 311.5426 -61313.2372 -36623.0895 310.5102 544.3019 559.8583 349179.4625 -4.9352 -5.3815 LDB: ============= START OF LOAD BALANCING ============== 64760 LDB: ============== END OF LOAD BALANCING =============== 64760 LDB: =============== DONE WITH MIGRATION ================ 64760 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64760.4 LDB: Largest compute 2613 load 0.043581 is 13.2% of average load 0.330451 LDB: Average compute 0.012473 is 3.8% of average load 0.330451 LDB: TIME 64760.4 LOAD: AVG 0.330451 MAX 0.358301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64760.4 LOAD: AVG 0.330451 MAX 0.358301 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64760.4 LOAD: AVG 0.330451 MAX 0.349951 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64760.4 LDB: =============== DONE WITH MIGRATION ================ 64760.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45377000 154.34 155.866 -31.9615 155.866 173.104 176.456 -31.9615 176.456 -216.526 GPRESSURE: 45377000 185.866 36.8134 -41.8653 -11.6591 159.098 206.377 115.001 179.198 -182.045 PRESSAVG: 45377000 -14.4206 -45.3364 13.0396 -45.3364 21.0624 -7.71376 13.0396 -7.71376 1.16548 GPRESSAVG: 45377000 -15.6117 -46.8664 12.0479 -45.0837 20.9598 -8.84697 9.86923 -7.31437 0.857559 TIMING: 45377000 CPU: 64758.8, 0.00976304/step Wall: 64758.8, 0.00976304/step, 12.5374 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45377000 1911.1715 10469.4386 6828.3589 86.4661 -81274.8450 674.1658 0.0000 0.0000 24354.5920 -36950.6520 309.5013 -61305.2440 -36775.2703 310.3849 36.9727 54.3063 349716.1964 2.6024 2.0686 PRESSURE: 45377500 -298.047 119.682 85.1888 119.682 -411.732 63.3294 85.1888 63.3294 -24.6989 GPRESSURE: 45377500 -333.903 -51.1369 53.9944 -85.93 -337.464 114.285 -141.58 79.0156 -35.4642 PRESSAVG: 45377500 48.8027 -10.1214 -43.2116 -10.1214 -35.1449 -27.8565 -43.2116 -27.8565 -0.147441 GPRESSAVG: 45377500 48.4755 -10.9632 -42.9086 -11.0337 -34.0398 -28.0032 -45.9987 -27.0626 -0.0889073 TIMING: 45377500 CPU: 64763.6, 0.00966126/step Wall: 64763.6, 0.00966125/step, 12.4053 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45377500 1872.1791 10423.9466 6842.4790 83.6153 -81519.8086 566.4697 0.0000 0.0000 24477.1366 -37253.9822 311.0586 -61731.1188 -37066.4695 310.1758 -244.8259 -235.6104 351017.3050 4.5034 4.7823 PRESSURE: 45378000 200.405 -114.835 0.455495 -114.835 118.523 212.3 0.455495 212.3 115.32 GPRESSURE: 45378000 208.917 -21.6883 -148.36 -270.661 23.3539 213.754 62.1965 157.922 344.755 PRESSAVG: 45378000 -5.59292 -9.76591 -4.53217 -9.76591 -19.8417 -23.3556 -4.53217 -23.3556 20.6991 GPRESSAVG: 45378000 -6.08702 -7.42052 -4.61618 -12.3376 -21.0914 -24.7318 -3.2774 -23.9215 22.4226 TIMING: 45378000 CPU: 64768.5, 0.00965482/step Wall: 64768.5, 0.00965482/step, 12.3957 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45378000 1898.0179 10573.8240 6810.1637 81.2305 -81611.2863 757.0106 0.0000 0.0000 24334.7812 -37156.2583 309.2496 -61491.0395 -36984.3316 308.9879 144.7493 192.3423 350341.4280 -1.5785 -1.5853 PRESSURE: 45378500 -269.004 -102.471 -49.0756 -102.471 -85.9599 -60.4651 -49.0756 -60.4651 -2.75297 GPRESSURE: 45378500 -167.638 -64.7011 -69.0737 -94.73 -130.66 -222 -221.456 -51.1784 -3.78706 PRESSAVG: 45378500 -32.9646 -9.98863 4.7426 -9.98863 22.0199 -40.6403 4.7426 -40.6403 27.1509 GPRESSAVG: 45378500 -31.9537 -11.8637 3.44471 -8.6749 22.4927 -39.7063 5.91925 -39.9764 27.2815 TIMING: 45378500 CPU: 64773.3, 0.00963692/step Wall: 64773.3, 0.00963692/step, 12.3714 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45378500 1928.5032 10570.8566 6834.5553 113.5316 -81607.9902 766.2007 0.0000 0.0000 24411.7647 -36982.5780 310.2279 -61394.3427 -36805.2835 310.4263 -119.2390 -100.6949 350024.5565 5.4021 5.9401 LDB: ============= START OF LOAD BALANCING ============== 64775.5 LDB: ============== END OF LOAD BALANCING =============== 64775.5 LDB: =============== DONE WITH MIGRATION ================ 64775.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64775.9 LDB: Largest compute 2514 load 0.044940 is 13.7% of average load 0.328603 LDB: Average compute 0.012404 is 3.8% of average load 0.328603 LDB: TIME 64775.9 LOAD: AVG 0.328603 MAX 0.352369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64775.9 LOAD: AVG 0.328603 MAX 0.352369 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64775.9 LOAD: AVG 0.328603 MAX 0.347661 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64775.9 LDB: =============== DONE WITH MIGRATION ================ 64775.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45379000 -645.003 -359.418 -86.1443 -359.418 74.8343 4.24345 -86.1443 4.24345 -450.361 GPRESSURE: 45379000 -611.695 -253.173 -202.102 -224.606 -92.5967 12.221 -64.5994 118.013 -310.799 PRESSAVG: 45379000 59.2907 15.45 -19.8706 15.45 -60.2578 -0.281507 -19.8706 -0.281507 -1.43207 GPRESSAVG: 45379000 59.336 15.1127 -21.1643 16.1885 -60.8112 -1.87438 -19.4642 -2.62924 -0.0597572 TIMING: 45379000 CPU: 64778.1, 0.00965792/step Wall: 64778.1, 0.00965792/step, 12.397 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45379000 1899.1754 10437.4010 6899.8370 81.6086 -81297.8444 560.5838 0.0000 0.0000 24269.5167 -37149.7219 308.4202 -61419.2385 -36970.4364 310.5848 -340.1766 -338.3635 351815.1224 -0.7997 -0.5116 PRESSURE: 45379500 128.501 259.514 60.089 259.514 -210.544 -145.865 60.089 -145.865 228.935 GPRESSURE: 45379500 99.8648 208.402 28.7737 48.1358 -102.757 -201.7 29.9915 -165.903 300.084 PRESSAVG: 45379500 -16.0745 0.663735 6.089 0.663735 -16.5472 2.97119 6.089 2.97119 7.16921 GPRESSAVG: 45379500 -17.323 0.356891 8.55757 2.11429 -14.5959 3.73814 5.65966 3.0138 6.41399 TIMING: 45379500 CPU: 64782.9, 0.00964566/step Wall: 64782.9, 0.00964565/step, 12.3799 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45379500 1889.7483 10395.6944 6871.4547 96.0466 -81219.5434 554.6747 0.0000 0.0000 24230.4145 -37181.5102 307.9233 -61411.9247 -36998.9669 309.9487 48.9642 99.0642 351006.7186 -8.4842 -8.5016 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 421.438 -463.632 -467.337 -463.632 -378.911 -308.531 -467.337 -308.531 -147.968 GPRESSURE: 45380000 305.587 -395.574 -359.041 -405.137 -230.928 -332.906 -267.585 -240.222 -171.812 PRESSAVG: 45380000 3.7604 -27.626 35.4431 -27.626 26.4739 3.8084 35.4431 3.8084 5.12711 GPRESSAVG: 45380000 2.08879 -23.8256 36.821 -27.234 26.8648 2.15625 35.2979 3.11467 4.97779 TIMING: 45380000 CPU: 64787.8, 0.00970548/step Wall: 64787.8, 0.00970548/step, 12.4554 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45380000 1946.0635 10577.5839 6826.5763 77.8794 -81472.8561 669.9970 0.0000 0.0000 24276.2490 -37098.5070 308.5057 -61374.7559 -36915.4871 310.2374 -35.1470 -32.3843 352028.3159 11.7871 11.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45380000 LDB: ============= START OF LOAD BALANCING ============== 64790.9 LDB: ============== END OF LOAD BALANCING =============== 64790.9 LDB: =============== DONE WITH MIGRATION ================ 64790.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64791.3 LDB: Largest compute 98 load 0.045214 is 13.7% of average load 0.330973 LDB: Average compute 0.012444 is 3.8% of average load 0.330973 LDB: TIME 64791.3 LOAD: AVG 0.330973 MAX 0.356251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64791.3 LOAD: AVG 0.330973 MAX 0.356251 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64791.3 LOAD: AVG 0.330973 MAX 0.350321 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64791.3 LDB: =============== DONE WITH MIGRATION ================ 64791.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45380500 -218.977 64.3454 13.6764 64.3454 -37.7272 155.649 13.6764 155.649 486.162 GPRESSURE: 45380500 -229.078 184.83 -171.68 -8.41571 89.6583 136.301 82.8749 267.667 402.778 PRESSAVG: 45380500 -65.5355 54.3847 -10.2242 54.3847 63.1375 -8.18789 -10.2242 -8.18789 13.9389 GPRESSAVG: 45380500 -66.0695 54.7424 -12.2803 56.9119 62.5003 -7.03934 -11.305 -7.38011 12.4978 TIMING: 45380500 CPU: 64792.6, 0.00958542/step Wall: 64792.6, 0.00958542/step, 12.3 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45380500 1985.4823 10398.6904 6834.9198 87.1466 -81890.9510 932.6514 0.0000 0.0000 24482.5362 -37169.5242 311.1273 -61652.0605 -36991.3761 310.4646 76.4858 87.7859 349818.1291 3.8470 2.9762 PRESSURE: 45381000 -308.721 153.051 224.174 153.051 -4.17762 167.484 224.174 167.484 29.3082 GPRESSURE: 45381000 -314.117 183.667 187.389 96.5893 11.0576 56.3415 278.927 301.759 23.3213 PRESSAVG: 45381000 -27.4859 -1.19531 -24.7242 -1.19531 54.6736 21.6172 -24.7242 21.6172 12.0642 GPRESSAVG: 45381000 -28.3513 -1.04257 -22.732 -0.138552 54.8669 22.7006 -24.4024 22.2151 10.9261 TIMING: 45381000 CPU: 64797.5, 0.00974802/step Wall: 64797.5, 0.00974802/step, 12.5073 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45381000 1910.5885 10432.1122 6803.3461 81.0649 -81217.5932 392.0319 0.0000 0.0000 24220.7272 -37377.7223 307.8002 -61598.4496 -37205.8405 308.3275 -94.5300 -93.2461 350900.1406 13.0840 12.4806 PRESSURE: 45381500 205.656 -221.592 36.6646 -221.592 -610.727 -53.7174 36.6646 -53.7174 -114.816 GPRESSURE: 45381500 225.112 -235.841 34.8634 -384.767 -471.494 -92.0394 51.3759 -218.35 -199.553 PRESSAVG: 45381500 -133.22 20.6701 31.7329 20.6701 40.5766 -4.08286 31.7329 -4.08286 2.6641 GPRESSAVG: 45381500 -131.966 20.4267 30.6898 19.082 42.0433 -4.5865 33.559 -4.72592 0.816369 TIMING: 45381500 CPU: 64802.4, 0.00977492/step Wall: 64802.4, 0.00977492/step, 12.5404 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45381500 1947.6549 10414.7111 6837.7574 89.5092 -81447.1268 596.7798 0.0000 0.0000 24187.1993 -37373.5152 307.3741 -61560.7145 -37196.3009 308.4444 -173.2955 -148.6450 350066.9122 -29.9932 -29.7020 LDB: ============= START OF LOAD BALANCING ============== 64806.5 LDB: ============== END OF LOAD BALANCING =============== 64806.5 LDB: =============== DONE WITH MIGRATION ================ 64806.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64806.9 LDB: Largest compute 2527 load 0.046862 is 14.1% of average load 0.331548 LDB: Average compute 0.012463 is 3.8% of average load 0.331548 LDB: TIME 64806.9 LOAD: AVG 0.331548 MAX 0.36306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64806.9 LOAD: AVG 0.331548 MAX 0.36306 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64806.9 LOAD: AVG 0.331548 MAX 0.351012 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64806.9 LDB: =============== DONE WITH MIGRATION ================ 64806.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45382000 29.2325 -483.046 -212.759 -483.046 216.95 -156.467 -212.759 -156.467 82.7333 GPRESSURE: 45382000 41.9222 -297.603 -190.444 -388.259 128.922 -72.7002 -336.485 -233.815 173.795 PRESSAVG: 45382000 -57.6714 30.513 -35.1471 30.513 69.6397 -35.6254 -35.1471 -35.6254 6.27237 GPRESSAVG: 45382000 -57.5886 31.2318 -34.5359 30.9029 69.9008 -35.3254 -35.532 -32.5212 8.92112 TIMING: 45382000 CPU: 64807.3, 0.00980074/step Wall: 64807.3, 0.00980074/step, 12.5722 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45382000 1935.3702 10427.7373 6819.5915 88.8946 -81472.3535 702.2100 0.0000 0.0000 24422.2673 -37076.2828 310.3614 -61498.5501 -36904.8848 309.0242 109.6387 114.8797 350999.4177 6.0802 7.0778 PRESSURE: 45382500 467.471 148.962 -477.961 148.962 200.552 31.1737 -477.961 31.1737 -603.755 GPRESSURE: 45382500 447.064 144.012 -427.16 -79.0015 274.601 -39.5544 -407.31 98.5787 -553.243 PRESSAVG: 45382500 -71.5065 28.2365 -26.3087 28.2365 98.788 51.7528 -26.3087 51.7528 18.6161 GPRESSAVG: 45382500 -70.8664 27.8299 -25.9422 29.2195 99.2712 50.6484 -25.4771 51.0134 18.1921 TIMING: 45382500 CPU: 64812.2, 0.00981367/step Wall: 64812.2, 0.00981367/step, 12.5874 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45382500 1945.1783 10428.4413 6840.3425 90.2971 -81662.6012 912.6483 0.0000 0.0000 24504.8492 -36940.8444 311.4108 -61445.6937 -36764.6602 310.7537 21.4227 56.1405 350370.6029 15.2992 15.5323 PRESSURE: 45383000 223.968 -268.337 111.594 -268.337 446.556 -231.411 111.594 -231.411 165.567 GPRESSURE: 45383000 102.168 -297.233 17.3187 -336.264 641.231 -249.052 -114.486 -286.897 124.286 PRESSAVG: 45383000 -75.8364 -41.0804 -63.4902 -41.0804 -6.17819 -9.15438 -63.4902 -9.15438 -36.1059 GPRESSAVG: 45383000 -75.6754 -38.4068 -64.1103 -41.1455 -6.64257 -10.156 -66.0177 -10.0855 -36.9703 TIMING: 45383000 CPU: 64817.1, 0.00979506/step Wall: 64817.1, 0.00979506/step, 12.5622 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45383000 1898.0555 10413.5062 6863.4964 94.2042 -81526.0001 739.1566 0.0000 0.0000 24445.8340 -37071.7472 310.6608 -61517.5812 -36891.3119 310.9046 278.6969 289.2282 350574.4451 -39.3735 -39.7628 LDB: ============= START OF LOAD BALANCING ============== 64822.1 LDB: ============== END OF LOAD BALANCING =============== 64822.1 LDB: =============== DONE WITH MIGRATION ================ 64822.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64822.5 LDB: Largest compute 98 load 0.044390 is 13.5% of average load 0.328505 LDB: Average compute 0.012433 is 3.8% of average load 0.328505 LDB: TIME 64822.5 LOAD: AVG 0.328505 MAX 0.36053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64822.5 LOAD: AVG 0.328505 MAX 0.36053 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64822.5 LOAD: AVG 0.328505 MAX 0.348056 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64822.5 LDB: =============== DONE WITH MIGRATION ================ 64822.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45383500 255.468 -125.196 -276.808 -125.196 -134.123 -244.083 -276.808 -244.083 -73.1277 GPRESSURE: 45383500 343.984 -186.041 -99.2965 -47.7544 -113.882 -65.6716 -174.828 -327.123 -89.0666 PRESSAVG: 45383500 42.7788 -30.9772 25.9751 -30.9772 -27.6501 16.6723 25.9751 16.6723 18.385 GPRESSAVG: 45383500 41.9749 -31.7323 27.3374 -29.3107 -28.1949 17.2415 24.8982 15.8435 19.5493 TIMING: 45383500 CPU: 64821.9, 0.00965208/step Wall: 64821.9, 0.00965208/step, 12.3775 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45383500 1902.3204 10485.3798 6891.5837 91.7640 -81148.1762 498.2920 0.0000 0.0000 24563.0967 -36715.7394 312.1510 -61278.8361 -36544.7471 310.4340 16.0723 47.0118 352643.0724 11.1713 11.1097 PRESSURE: 45384000 -337.228 -9.84103 342.474 -9.84103 -119.775 97.841 342.474 97.841 509.902 GPRESSURE: 45384000 -251.108 -123.691 309.662 41.759 -139.543 156.811 447.139 91.9105 577.734 PRESSAVG: 45384000 -18.9278 -49.3112 -7.1949 -49.3112 80.2945 -26.6239 -7.1949 -26.6239 16.3822 GPRESSAVG: 45384000 -19.1929 -48.5851 -7.51179 -49.5289 80.7311 -26.9603 -9.04788 -26.5009 15.7169 TIMING: 45384000 CPU: 64826.7, 0.009731/step Wall: 64826.7, 0.009731/step, 12.4773 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45384000 1889.0334 10485.1582 6893.9696 84.4985 -81389.2456 723.1512 0.0000 0.0000 24612.5459 -36700.8889 312.7794 -61313.4347 -36516.4891 311.4552 17.6329 62.3611 351747.3082 25.9163 25.7517 PRESSURE: 45384500 -137.244 94.6522 -301.289 94.6522 52.9574 20.8617 -301.289 20.8617 -134.633 GPRESSURE: 45384500 -113.782 111.898 -148.347 -16.2119 8.06808 14.5228 -327.315 65.0059 -63.5441 PRESSAVG: 45384500 50.3401 16.5024 23.6348 16.5024 1.3068 12.9521 23.6348 12.9521 11.3329 GPRESSAVG: 45384500 49.8106 16.4348 24.9347 15.4254 0.0703359 14.2613 22.8672 12.6122 12.1087 TIMING: 45384500 CPU: 64831.6, 0.00970782/step Wall: 64831.6, 0.00970782/step, 12.4462 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45384500 1923.8225 10494.5898 6838.0892 81.6604 -81245.6982 472.9907 0.0000 0.0000 24617.3156 -36817.2300 312.8400 -61434.5455 -36639.6619 311.6623 -72.9730 -56.4195 349967.4451 20.9933 20.6632 LDB: ============= START OF LOAD BALANCING ============== 64837.7 LDB: ============== END OF LOAD BALANCING =============== 64837.7 LDB: =============== DONE WITH MIGRATION ================ 64837.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64838.1 LDB: Largest compute 2527 load 0.042538 is 12.9% of average load 0.328714 LDB: Average compute 0.012448 is 3.8% of average load 0.328714 LDB: TIME 64838.1 LOAD: AVG 0.328714 MAX 0.362614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64838.1 LOAD: AVG 0.328714 MAX 0.362614 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64838.1 LOAD: AVG 0.328714 MAX 0.348182 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64838.1 LDB: =============== DONE WITH MIGRATION ================ 64838.1 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 -318.875 -149.169 121.007 -149.169 -276.372 -267.502 121.007 -267.502 340.68 GPRESSURE: 45385000 -302.775 29.4133 104.672 -162.574 -70.7607 -214.819 102.898 -421.732 178 PRESSAVG: 45385000 9.27057 -79.2048 33.9598 -79.2048 -6.08786 -5.62923 33.9598 -5.62923 -22.1161 GPRESSAVG: 45385000 11.324 -78.1566 33.6905 -77.8695 -6.51036 -7.55934 33.9048 -6.25866 -23.6795 TIMING: 45385000 CPU: 64836.5, 0.00986939/step Wall: 64836.5, 0.00986939/step, 12.652 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45385000 1958.9842 10544.3894 6878.5301 97.5960 -81172.0257 565.2448 0.0000 0.0000 24491.2370 -36636.0443 311.2378 -61127.2812 -36459.2447 311.5600 -84.8556 -65.1784 350949.9315 -6.3111 -6.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45385000 PRESSURE: 45385500 733.606 307.763 248.961 307.763 -350.156 -271.363 248.961 -271.363 547.634 GPRESSURE: 45385500 696.976 168.482 137.204 274.846 -266.531 -279.91 364.318 -163.219 528.695 PRESSAVG: 45385500 11.6972 -46.0634 -15.7789 -46.0634 -15.8606 -4.33872 -15.7789 -4.33872 -12.7428 GPRESSAVG: 45385500 10.1712 -47.9316 -15.6535 -45.6348 -15.7186 -3.42665 -15.8474 -4.7144 -13.3635 TIMING: 45385500 CPU: 64841.4, 0.00977102/step Wall: 64841.4, 0.00977102/step, 12.5245 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45385500 1903.5787 10506.2610 6808.6477 87.2640 -81341.2643 688.5585 0.0000 0.0000 24398.6984 -36948.2559 310.0618 -61346.9542 -36771.7799 311.1371 310.3615 319.7132 350377.1725 -5.6354 -6.3036 PRESSURE: 45386000 -127.355 152.867 392.765 152.867 132.866 -415.159 392.765 -415.159 -220.503 GPRESSURE: 45386000 -134.491 370.837 373.227 165.765 107.897 -490.433 237.504 -461.761 -149.008 PRESSAVG: 45386000 69.545 -10.2647 29.9812 -10.2647 -27.6136 -60.0953 29.9812 -60.0953 -23.5927 GPRESSAVG: 45386000 67.7616 -11.7019 30.9687 -11.2898 -28.703 -59.6107 30.1625 -58.7258 -23.2176 TIMING: 45386000 CPU: 64846.3, 0.00966041/step Wall: 64846.3, 0.00966041/step, 12.3814 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45386000 1922.4891 10527.6410 6824.7248 78.5826 -81382.5563 508.8797 0.0000 0.0000 24376.2165 -37144.0225 309.7761 -61520.2390 -36957.7263 309.4913 -71.6640 -58.5339 349686.9675 6.1129 5.2803 PRESSURE: 45386500 -563.129 -40.1712 61.2598 -40.1712 79.4076 -378.95 61.2598 -378.95 -274.351 GPRESSURE: 45386500 -379.483 -40.9383 181.68 24.6167 -28.6097 -444.225 -54.8134 -456.252 -273.043 PRESSAVG: 45386500 44.9373 -40.0965 64.9588 -40.0965 4.85743 -11.6425 64.9588 -11.6425 13.3018 GPRESSAVG: 45386500 45.4508 -40.9993 65.6721 -39.9952 5.165 -13.2815 63.9646 -11.3046 12.0136 TIMING: 45386500 CPU: 64851.1, 0.00965566/step Wall: 64851.1, 0.00965566/step, 12.374 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45386500 1876.2504 10501.4274 6810.3413 81.7878 -81287.2168 622.1420 0.0000 0.0000 24269.6363 -37125.6315 308.4217 -61395.2678 -36941.6612 309.8514 -252.6907 -227.0455 351510.0120 21.0322 20.8765 LDB: ============= START OF LOAD BALANCING ============== 64853.3 LDB: ============== END OF LOAD BALANCING =============== 64853.3 LDB: =============== DONE WITH MIGRATION ================ 64853.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64853.7 LDB: Largest compute 2629 load 0.044939 is 13.6% of average load 0.329729 LDB: Average compute 0.012448 is 3.8% of average load 0.329729 LDB: TIME 64853.7 LOAD: AVG 0.329729 MAX 0.35643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64853.7 LOAD: AVG 0.329729 MAX 0.35643 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64853.7 LOAD: AVG 0.329729 MAX 0.349049 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64853.7 LDB: =============== DONE WITH MIGRATION ================ 64853.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45387000 -525.407 -245.475 -22.9646 -245.475 -227.991 -243.699 -22.9646 -243.699 307.635 GPRESSURE: 45387000 -630.958 -268.488 -109.474 -186.265 -57.7027 -39.4307 35.4597 -364.309 316.653 PRESSAVG: 45387000 55.1069 -59.283 56.8476 -59.283 -51.42 -6.19226 56.8476 -6.19226 -8.84235 GPRESSAVG: 45387000 54.2446 -59.5921 56.2324 -56.8624 -52.9624 -5.48566 57.0413 -5.44558 -8.27914 TIMING: 45387000 CPU: 64855.9, 0.00973924/step Wall: 64855.9, 0.00973924/step, 12.4798 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45387000 1925.2897 10586.1280 6830.2420 103.5098 -81305.2932 573.8078 0.0000 0.0000 24022.8372 -37263.4786 305.2853 -61286.3159 -37097.5259 309.3078 -148.5873 -124.0024 349688.3179 -1.7185 -2.3323 PRESSURE: 45387500 411.086 -118.27 -367.563 -118.27 -85.6779 15.7136 -367.563 15.7136 562.853 GPRESSURE: 45387500 390.384 -90.0234 -341.444 -125.86 48.2497 76.205 -275.631 -11.3738 511.709 PRESSAVG: 45387500 32.972 -52.3872 40.7887 -52.3872 -11.7939 -47.7636 40.7887 -47.7636 2.05858 GPRESSAVG: 45387500 29.8952 -50.8159 40.8341 -51.9536 -11.5347 -49.2636 41.251 -45.1878 1.4062 TIMING: 45387500 CPU: 64860.8, 0.00969332/step Wall: 64860.8, 0.00969332/step, 12.4196 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45387500 1916.2110 10592.6307 6845.2002 88.7263 -81401.5800 574.5121 0.0000 0.0000 24224.9653 -37159.3344 307.8540 -61384.2997 -36988.4119 309.7302 296.0872 316.7809 349832.7160 7.7456 6.5889 PRESSURE: 45388000 -694.134 182.606 194.646 182.606 -178.667 -526.674 194.646 -526.674 618.782 GPRESSURE: 45388000 -645.745 244.184 318.328 163.169 -123.548 -510.707 154.447 -333.88 550.702 PRESSAVG: 45388000 24.355 -41.9203 49.6079 -41.9203 19.0422 -84.996 49.6079 -84.996 -6.59138 GPRESSAVG: 45388000 23.7609 -39.9702 48.8853 -44.1878 17.072 -84.6615 47.1201 -86.6793 -7.16235 TIMING: 45388000 CPU: 64865.7, 0.00980006/step Wall: 64865.7, 0.00980007/step, 12.555 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45388000 1933.3155 10553.0567 6862.5108 82.9020 -81561.1438 605.5769 0.0000 0.0000 24390.9592 -37132.8226 309.9635 -61523.7819 -36961.3548 309.6090 -84.6732 -72.8635 350333.5218 12.2686 11.2235 LDB: ============= START OF LOAD BALANCING ============== 64868.8 LDB: ============== END OF LOAD BALANCING =============== 64868.8 LDB: =============== DONE WITH MIGRATION ================ 64868.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64869.2 LDB: Largest compute 98 load 0.045591 is 13.8% of average load 0.330183 LDB: Average compute 0.012457 is 3.8% of average load 0.330183 LDB: TIME 64869.2 LOAD: AVG 0.330183 MAX 0.358088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64869.2 LOAD: AVG 0.330183 MAX 0.358088 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64869.2 LOAD: AVG 0.330183 MAX 0.349608 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64869.2 LDB: =============== DONE WITH MIGRATION ================ 64869.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45388500 627.951 60.2265 -61.3533 60.2265 -287.666 -164.226 -61.3533 -164.226 353.657 GPRESSURE: 45388500 448.819 -133.588 -43.0269 50.2553 -62.7013 -201.864 -98.2633 -66.4395 316.558 PRESSAVG: 45388500 54.0445 -13.8786 -7.07017 -13.8786 -25.8068 -88.4795 -7.07017 -88.4795 -1.23838 GPRESSAVG: 45388500 51.9663 -15.1279 -7.74657 -13.6478 -25.7547 -88.9739 -5.94963 -88.441 -1.24327 TIMING: 45388500 CPU: 64870.5, 0.00967357/step Wall: 64870.5, 0.00967357/step, 12.3916 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45388500 1889.6711 10609.8119 6872.0710 81.7552 -81455.7173 741.5587 0.0000 0.0000 24524.8992 -36735.9501 311.6656 -61260.8493 -36554.1203 310.7646 231.3138 234.2253 350046.1412 8.9998 8.3228 PRESSURE: 45389000 350.765 -78.6319 315 -78.6319 203.608 -337.7 315 -337.7 -741.981 GPRESSURE: 45389000 373.341 -171.681 237.377 35.7046 86.2476 -230.665 382.273 -380.985 -551.026 PRESSAVG: 45389000 77.0025 -78.8241 -35.0013 -78.8241 -103.751 -18.4658 -35.0013 -18.4658 3.03653 GPRESSAVG: 45389000 75.7307 -78.3589 -34.8257 -79.2962 -104.902 -18.4518 -34.8441 -19.6802 2.35157 TIMING: 45389000 CPU: 64875.4, 0.00963463/step Wall: 64875.4, 0.00963463/step, 12.3404 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45389000 1907.6425 10386.8796 6868.7851 102.0131 -81106.1427 436.6853 0.0000 0.0000 24290.6359 -37113.5012 308.6886 -61404.1371 -36942.2814 311.0167 -62.5360 -30.4790 351476.0586 -7.9039 -8.9398 PRESSURE: 45389500 -163.59 -23.6236 91.5669 -23.6236 120.925 -7.47757 91.5669 -7.47757 553.403 GPRESSURE: 45389500 -62.7357 87.5722 7.04474 -154.188 15.5887 24.604 -122.477 42.3397 582.798 PRESSAVG: 45389500 57.2161 -15.703 -37.4098 -15.703 -28.9562 -57.0361 -37.4098 -57.0361 18.7445 GPRESSAVG: 45389500 58.0151 -16.5743 -37.3496 -15.5541 -27.8902 -56.1953 -37.6013 -57.519 18.311 TIMING: 45389500 CPU: 64880.2, 0.00972736/step Wall: 64880.2, 0.00972736/step, 12.4578 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45389500 1942.0766 10488.1498 6826.8931 92.0029 -81681.8781 716.5797 0.0000 0.0000 24360.9820 -37255.1940 309.5825 -61616.1759 -37083.4923 309.7568 170.2458 178.5502 349859.1428 15.6681 16.1453 LDB: ============= START OF LOAD BALANCING ============== 64884.3 LDB: ============== END OF LOAD BALANCING =============== 64884.3 LDB: =============== DONE WITH MIGRATION ================ 64884.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64884.7 LDB: Largest compute 2523 load 0.043260 is 13.1% of average load 0.329796 LDB: Average compute 0.012446 is 3.8% of average load 0.329796 LDB: TIME 64884.7 LOAD: AVG 0.329796 MAX 0.359028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64884.7 LOAD: AVG 0.329796 MAX 0.359028 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64884.7 LOAD: AVG 0.329796 MAX 0.34882 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64884.7 LDB: =============== DONE WITH MIGRATION ================ 64884.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45390000 -195.691 208.365 -142.753 208.365 -1.68669 -67.5165 -142.753 -67.5165 -653.91 GPRESSURE: 45390000 -305.411 189.541 -171.399 151.563 45.7894 -101.625 -149.923 -198.676 -534.813 PRESSAVG: 45390000 31.6345 -29.6012 -35.9309 -29.6012 11.2768 -52.6763 -35.9309 -52.6763 27.9696 GPRESSAVG: 45390000 32.0217 -29.0289 -34.2314 -26.6 10.1222 -51.7165 -36.7563 -54.2185 27.5063 TIMING: 45390000 CPU: 64885.1, 0.00967804/step Wall: 64885.1, 0.00967804/step, 12.3933 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45390000 1933.5148 10513.0349 6879.0756 99.8483 -81074.1919 381.9257 0.0000 0.0000 24264.3847 -37002.4078 308.3550 -61266.7925 -36826.7424 309.4547 -283.7626 -264.8116 350361.3418 23.6270 23.2167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45390000 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: 45390500 269.652 115.799 133.169 115.799 74.6962 107.38 133.169 107.38 -801.389 GPRESSURE: 45390500 35.0208 -22.2301 90.9395 199.976 264.794 55.7574 -53.8667 250.877 -686.686 PRESSAVG: 45390500 0.303097 1.09258 24.7465 1.09258 -1.35531 -51.5214 24.7465 -51.5214 33.5526 GPRESSAVG: 45390500 0.801402 1.95378 21.65 1.46086 -0.80876 -54.1982 27.1498 -48.3111 33.6822 TIMING: 45390500 CPU: 64889.9, 0.00961811/step Wall: 64889.9, 0.00961811/step, 12.3152 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45390500 1952.3402 10427.1803 6840.2091 97.5065 -81299.8786 469.8613 0.0000 0.0000 24496.9893 -37015.7919 311.3109 -61512.7812 -36835.8619 310.8500 -152.3468 -128.9569 349606.9603 10.8335 11.2249 PRESSURE: 45391000 -160.265 163.932 123.245 163.932 3.25593 -316.276 123.245 -316.276 -87.0882 GPRESSURE: 45391000 91.365 315.523 205.592 183.068 -137.543 -272.501 137.888 -266.285 -118.937 PRESSAVG: 45391000 -33.0599 -16.6279 21.2242 -16.6279 1.12129 -29.2365 21.2242 -29.2365 -9.43118 GPRESSAVG: 45391000 -32.9448 -15.4515 22.951 -18.6502 -1.55873 -27.9472 19.6622 -31.7312 -8.68843 TIMING: 45391000 CPU: 64894.7, 0.00964523/step Wall: 64894.7, 0.00964523/step, 12.3486 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45391000 1923.2682 10373.6869 6872.2685 98.8026 -81104.2524 541.5218 0.0000 0.0000 24313.1875 -36981.5168 308.9752 -61294.7044 -36815.0241 311.1344 -81.3659 -55.0385 351201.0215 -13.7899 -14.3973 LDB: ============= START OF LOAD BALANCING ============== 64899.8 LDB: ============== END OF LOAD BALANCING =============== 64899.8 LDB: =============== DONE WITH MIGRATION ================ 64899.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64900.1 LDB: Largest compute 2514 load 0.041789 is 12.7% of average load 0.328720 LDB: Average compute 0.012462 is 3.8% of average load 0.328720 LDB: TIME 64900.1 LOAD: AVG 0.32872 MAX 0.357719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64900.1 LOAD: AVG 0.32872 MAX 0.357719 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64900.1 LOAD: AVG 0.32872 MAX 0.347722 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64900.1 LDB: =============== DONE WITH MIGRATION ================ 64900.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45391500 -19.3134 119.192 268.647 119.192 -230.817 -225.809 268.647 -225.809 123.617 GPRESSURE: 45391500 58.2203 -53.6386 198.506 182.95 -262.611 -75.9426 341.678 -197.055 109.927 PRESSAVG: 45391500 -4.48364 9.53698 3.10064 9.53698 6.88799 30.0055 3.10064 30.0055 -12.9468 GPRESSAVG: 45391500 -5.97037 6.18978 1.99099 10.4479 8.13877 28.3894 3.24071 30.2462 -12.4494 TIMING: 45391500 CPU: 64899.5, 0.00963026/step Wall: 64899.5, 0.00963026/step, 12.3281 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45391500 1917.3814 10523.6691 6858.4108 95.9987 -81288.5014 490.8082 0.0000 0.0000 24286.4884 -37115.7448 308.6359 -61402.2332 -36941.3233 310.3768 -42.1709 -31.4878 350679.6111 -3.5142 -3.4270 PRESSURE: 45392000 360.049 333.254 38.2557 333.254 -150.76 -165.216 38.2557 -165.216 205.368 GPRESSURE: 45392000 355.361 279.927 88.2498 251.594 -17.4022 -120.669 7.56526 -203.105 136.123 PRESSAVG: 45392000 44.8376 -69.1044 -12.6736 -69.1044 -35.8175 -17.2253 -12.6736 -17.2253 12.0421 GPRESSAVG: 45392000 43.9463 -67.3831 -14.8336 -69.4498 -33.7053 -17.658 -11.9631 -18.2139 10.6247 TIMING: 45392000 CPU: 64904.3, 0.00958738/step Wall: 64904.3, 0.00958738/step, 12.2719 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45392000 1876.2323 10384.7082 6839.7772 84.2663 -81538.3992 828.7008 0.0000 0.0000 24631.8293 -36892.8852 313.0245 -61524.7144 -36717.8148 310.3416 138.2190 158.0271 350432.6861 7.0207 6.9552 PRESSURE: 45392500 -96.9125 -10.1409 -211.422 -10.1409 51.8173 196.685 -211.422 196.685 11.4494 GPRESSURE: 45392500 -78.576 -97.9333 -145.763 -75.5273 80.3584 281.709 -368.392 103.914 35.394 PRESSAVG: 45392500 48.8307 -52.6622 27.9981 -52.6622 -18.4216 4.58892 27.9981 4.58892 42.2273 GPRESSAVG: 45392500 48.9457 -53.0605 28.4371 -51.0045 -19.0976 4.46305 28.4328 3.87044 42.8719 TIMING: 45392500 CPU: 64909.1, 0.00967725/step Wall: 64909.1, 0.00967725/step, 12.3855 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45392500 1882.5346 10392.5033 6902.1910 85.4475 -81566.2244 574.2867 0.0000 0.0000 24674.1764 -37055.0850 313.5626 -61729.2614 -36869.5451 311.1957 -11.2153 12.3921 349343.4715 24.2121 24.2400 LDB: ============= START OF LOAD BALANCING ============== 64915.2 LDB: ============== END OF LOAD BALANCING =============== 64915.2 LDB: =============== DONE WITH MIGRATION ================ 64915.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64915.6 LDB: Largest compute 2612 load 0.043286 is 13.1% of average load 0.330656 LDB: Average compute 0.012461 is 3.8% of average load 0.330656 LDB: TIME 64915.6 LOAD: AVG 0.330656 MAX 0.35885 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64915.6 LOAD: AVG 0.330656 MAX 0.35885 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64915.6 LOAD: AVG 0.330656 MAX 0.349996 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64915.6 LDB: =============== DONE WITH MIGRATION ================ 64915.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45393000 -33.9523 -20.8972 412.742 -20.8972 -274.634 -112.225 412.742 -112.225 -200.38 GPRESSURE: 45393000 -5.03914 12.3515 354.754 -95.7999 -212.884 82.545 441.637 -123.428 -227.123 PRESSAVG: 45393000 36.7105 -23.1183 -21.2007 -23.1183 -67.1491 -17.773 -21.2007 -17.773 20.8152 GPRESSAVG: 45393000 36.7904 -22.568 -19.4893 -23.6946 -66.3938 -16.4694 -22.7426 -18.8983 20.257 TIMING: 45393000 CPU: 64914, 0.00970174/step Wall: 64914, 0.00970174/step, 12.4155 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45393000 1931.6373 10356.7295 6884.9099 85.6556 -81307.4480 613.7577 0.0000 0.0000 24443.9765 -36990.7815 310.6372 -61434.7580 -36813.4249 311.5869 -169.6553 -148.3488 350250.5861 -3.2078 -3.1155 PRESSURE: 45393500 -359.985 335.514 -246.816 335.514 -7.56253 818.845 -246.816 818.845 79.7511 GPRESSURE: 45393500 -439.841 55.7589 -220.53 185.239 111.045 948.076 -40.8178 598.504 33.2444 PRESSAVG: 45393500 -4.56887 27.7213 -4.40373 27.7213 37.5165 -56.6687 -4.40373 -56.6687 1.49026 GPRESSAVG: 45393500 -4.27554 27.1474 -5.37171 25.1171 37.0322 -56.9413 -4.8362 -57.7891 1.79256 TIMING: 45393500 CPU: 64918.8, 0.00963173/step Wall: 64918.8, 0.00963173/step, 12.3246 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45393500 1915.2791 10462.3687 6812.3522 108.7582 -81381.9578 655.9952 0.0000 0.0000 24622.0479 -36805.1565 312.9002 -61427.2044 -36624.3775 310.8799 -95.9322 -98.5171 350293.1679 11.4793 11.5164 PRESSURE: 45394000 551.027 35.0686 -255.533 35.0686 -242.576 180.34 -255.533 180.34 294.876 GPRESSURE: 45394000 486.569 91.5958 -385.531 -135.392 -159.476 295.773 -241.079 -108.089 315.739 PRESSAVG: 45394000 14.6023 35.9128 10.1987 35.9128 37.5569 47.148 10.1987 47.148 17.992 GPRESSAVG: 45394000 13.7351 36.1163 10.0976 34.7598 36.9656 47.3305 9.38136 49.6763 17.5847 TIMING: 45394000 CPU: 64923.7, 0.00973732/step Wall: 64923.7, 0.00973732/step, 12.4584 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45394000 1846.1042 10489.0547 6928.4944 90.3887 -81695.4826 738.4566 0.0000 0.0000 24525.5030 -37077.4811 311.6733 -61602.9841 -36896.4811 311.1121 201.1087 214.2771 349909.1898 23.3837 22.7618 PRESSURE: 45394500 -363.401 -22.1991 91.0761 -22.1991 40.9443 -93.3525 91.0761 -93.3525 -8.71873 GPRESSURE: 45394500 -194.336 85.0035 26.943 -68.9973 96.1499 -56.3303 -160.96 -131.031 -46.7735 PRESSAVG: 45394500 -77.1534 60.6957 5.99025 60.6957 74.3711 25.5037 5.99025 25.5037 -12.7872 GPRESSAVG: 45394500 -78.4818 60.1776 5.39179 62.2004 74.9877 24.248 8.09346 26.2414 -13.888 TIMING: 45394500 CPU: 64928.5, 0.0097054/step Wall: 64928.5, 0.0097054/step, 12.4162 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45394500 1889.4352 10391.3539 6833.5536 81.1626 -81671.2648 643.5152 0.0000 0.0000 24558.9851 -37273.2593 312.0988 -61832.2444 -37096.7083 310.3147 -110.3919 -48.3197 349555.6457 -5.1898 -5.7941 LDB: ============= START OF LOAD BALANCING ============== 64930.7 LDB: ============== END OF LOAD BALANCING =============== 64930.7 LDB: =============== DONE WITH MIGRATION ================ 64930.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64931.1 LDB: Largest compute 2514 load 0.044037 is 13.3% of average load 0.330324 LDB: Average compute 0.012510 is 3.8% of average load 0.330324 LDB: TIME 64931.1 LOAD: AVG 0.330324 MAX 0.357405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64931.1 LOAD: AVG 0.330324 MAX 0.357405 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64931.1 LOAD: AVG 0.330324 MAX 0.348171 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64931.1 LDB: =============== DONE WITH MIGRATION ================ 64931.1 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 -166.269 33.8556 82.209 33.8556 312.374 -69.8484 82.209 -69.8484 -486.678 GPRESSURE: 45395000 -113.954 332.161 113.925 144.145 288.95 -50.7195 102.223 -226.135 -420.677 PRESSAVG: 45395000 -46.9113 6.72499 26.5921 6.72499 61.6675 41.6726 26.5921 41.6726 7.46833 GPRESSAVG: 45395000 -46.88 5.07272 25.7998 6.96715 59.4658 41.3898 28.6419 41.409 8.95977 TIMING: 45395000 CPU: 64933.4, 0.00967994/step Wall: 64933.4, 0.00967994/step, 12.3823 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45395000 1927.5332 10468.9818 6821.2505 92.7282 -81735.6329 692.9178 0.0000 0.0000 24288.7989 -37443.4225 308.6652 -61732.2214 -37260.4915 309.8833 -113.5241 -81.8939 350300.9537 7.4082 7.1818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45395000 PRESSURE: 45395500 -80.1976 -6.22688 201.112 -6.22688 217.098 -115.558 201.112 -115.558 102.919 GPRESSURE: 45395500 -46.6187 33.6455 185.21 17.5607 237.884 -167.697 75.3335 -199.308 141.728 PRESSAVG: 45395500 -19.3795 -1.36274 -4.85452 -1.36274 65.2465 -33.512 -4.85452 -33.512 3.15745 GPRESSAVG: 45395500 -18.3295 -1.80637 -5.79982 -1.9713 66.5625 -34.8719 -5.62031 -33.6485 1.54668 TIMING: 45395500 CPU: 64938.2, 0.00966315/step Wall: 64938.2, 0.00966316/step, 12.3594 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45395500 1878.8331 10321.0154 6855.1013 93.6549 -81436.4914 590.4878 0.0000 0.0000 24507.3046 -37190.0942 311.4420 -61697.3989 -37007.6852 310.1826 79.9398 110.9979 350009.5317 16.3415 16.5932 PRESSURE: 45396000 -355.874 214.842 23.2874 214.842 -473.551 -333.521 23.2874 -333.521 -372.173 GPRESSURE: 45396000 -322.274 248.545 21.2302 86.3326 -468.722 -341.203 -24.5262 -293.908 -391.232 PRESSAVG: 45396000 10.2838 46.9363 -3.11146 46.9363 -7.88931 -36.3663 -3.11146 -36.3663 3.8992 GPRESSAVG: 45396000 9.73184 47.4969 -1.26274 47.6514 -8.11289 -36.2747 -6.44068 -36.1892 5.17469 TIMING: 45396000 CPU: 64943, 0.00964914/step Wall: 64943, 0.00964914/step, 12.3402 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45396000 1926.0239 10369.8218 6887.1454 91.7311 -81374.5668 442.2107 0.0000 0.0000 24580.0516 -37077.5823 312.3665 -61657.6339 -36887.6706 309.8191 -400.5331 -394.0759 350350.6983 2.0979 2.2645 LDB: ============= START OF LOAD BALANCING ============== 64946.2 LDB: ============== END OF LOAD BALANCING =============== 64946.2 LDB: =============== DONE WITH MIGRATION ================ 64946.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64946.6 LDB: Largest compute 95 load 0.045422 is 13.7% of average load 0.331319 LDB: Average compute 0.012463 is 3.8% of average load 0.331319 LDB: TIME 64946.6 LOAD: AVG 0.331319 MAX 0.359872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64946.6 LOAD: AVG 0.331319 MAX 0.359872 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64946.6 LOAD: AVG 0.331319 MAX 0.351042 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64946.6 LDB: =============== DONE WITH MIGRATION ================ 64946.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45396500 216.828 45.4427 206.076 45.4427 291.554 543.409 206.076 543.409 -70.6792 GPRESSURE: 45396500 193.231 -101.386 363.797 -72.5442 317.001 435.066 106.537 337.029 -84.2748 PRESSAVG: 45396500 34.7046 45.3028 30.8469 45.3028 -2.34211 32.212 30.8469 32.212 24.2594 GPRESSAVG: 45396500 34.0435 45.8427 31.6447 45.1319 -1.95144 31.9909 29.8818 33.0146 24.3895 TIMING: 45396500 CPU: 64947.9, 0.00970413/step Wall: 64947.9, 0.00970413/step, 12.4092 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45396500 1881.6760 10451.9743 6862.1081 85.6477 -81218.4722 532.3631 0.0000 0.0000 24478.4810 -36926.2220 311.0757 -61404.7030 -36746.9707 310.3551 145.9009 141.9856 350107.7987 18.8740 18.8272 PRESSURE: 45397000 -179.176 85.2175 110.152 85.2175 -302.47 -251.174 110.152 -251.174 51.0409 GPRESSURE: 45397000 -240.267 63.7511 110.095 174.404 -180.054 -83.2898 136.897 -156.846 1.6317 PRESSAVG: 45397000 5.619 25.9659 -20.4294 25.9659 44.8597 73.9597 -20.4294 73.9597 25.3447 GPRESSAVG: 45397000 4.97413 25.1131 -20.6144 25.3232 45.6714 74.0288 -21.8619 74.7943 27.1898 TIMING: 45397000 CPU: 64952.7, 0.00964625/step Wall: 64952.7, 0.00964625/step, 12.3338 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45397000 1832.1940 10394.4813 6847.9339 87.5339 -81285.1594 527.8605 0.0000 0.0000 24532.5793 -37062.5766 311.7632 -61595.1558 -36883.0578 310.7926 -143.5350 -139.5631 351356.4268 25.2745 25.9451 PRESSURE: 45397500 104.716 295.592 -413.585 295.592 609.74 -99.5877 -413.585 -99.5877 -173.976 GPRESSURE: 45397500 174.599 352.572 -319.969 290.432 553.154 -18.1172 -372.73 -125.884 -92.6772 PRESSAVG: 45397500 18.617 25.0694 -21.9052 25.0694 9.41317 3.54804 -21.9052 3.54804 13.2653 GPRESSAVG: 45397500 19.0536 25.1085 -23.5778 27.2107 7.95829 3.73741 -21.5596 2.30881 14.2719 TIMING: 45397500 CPU: 64957.5, 0.00969645/step Wall: 64957.5, 0.00969644/step, 12.3966 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45397500 1834.8417 10331.5578 6881.7096 85.2719 -81514.2477 695.5662 0.0000 0.0000 24626.8912 -37058.4092 312.9617 -61685.3005 -36877.1020 310.2105 180.1601 211.6920 350467.2648 13.7651 13.7613 LDB: ============= START OF LOAD BALANCING ============== 64961.7 LDB: ============== END OF LOAD BALANCING =============== 64961.7 LDB: =============== DONE WITH MIGRATION ================ 64961.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64962 LDB: Largest compute 2632 load 0.042677 is 13.0% of average load 0.329210 LDB: Average compute 0.012403 is 3.8% of average load 0.329210 LDB: TIME 64962 LOAD: AVG 0.32921 MAX 0.357055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64962 LOAD: AVG 0.32921 MAX 0.357055 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64962 LOAD: AVG 0.32921 MAX 0.348752 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64962 LDB: =============== DONE WITH MIGRATION ================ 64962.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45398000 -165.294 143.97 291.909 143.97 -460.92 -104.236 291.909 -104.236 -480.34 GPRESSURE: 45398000 -35.3815 280.669 148.494 275.798 -416.348 -175.63 142.203 -42.0542 -579.19 PRESSAVG: 45398000 -56.7753 -24.7895 -9.36155 -24.7895 20.1673 -2.14382 -9.36155 -2.14382 12.5548 GPRESSAVG: 45398000 -56.7144 -22.6563 -8.16362 -28.3464 22.859 -3.38986 -8.98003 -1.21778 9.41276 TIMING: 45398000 CPU: 64962.4, 0.00968199/step Wall: 64962.4, 0.00968199/step, 12.3768 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45398000 1945.3510 10403.4508 6879.1405 100.4263 -81467.5350 545.1093 0.0000 0.0000 24492.1256 -37101.9315 311.2491 -61594.0570 -36921.4509 310.8512 -368.8514 -343.6399 349941.8912 -8.0178 -8.1475 PRESSURE: 45398500 -479.416 120.712 -271.729 120.712 45.6373 178.889 -271.729 178.889 683.136 GPRESSURE: 45398500 -333.608 268.724 -283.011 114.522 61.3659 119.894 -187.537 240.726 582.076 PRESSAVG: 45398500 24.1588 28.6233 -1.24989 28.6233 22.2077 -6.89739 -1.24989 -6.89739 12.7998 GPRESSAVG: 45398500 23.181 26.6384 1.02665 27.6801 23.1891 -4.23487 -1.2555 -7.53555 14.5458 TIMING: 45398500 CPU: 64967.2, 0.00968718/step Wall: 64967.2, 0.00968718/step, 12.3821 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45398500 1923.6893 10326.1864 6890.5059 95.3186 -81448.0577 763.2093 0.0000 0.0000 24380.7898 -37068.3584 309.8342 -61449.1482 -36897.1667 310.5787 83.1191 103.2780 351278.9279 19.7221 20.3053 PRESSURE: 45399000 -70.5676 27.1828 466.549 27.1828 -20.2179 -206.885 466.549 -206.885 107.651 GPRESSURE: 45399000 102.36 4.28237 508.67 35.0265 -36.211 -201.422 457.324 64.052 49.6948 PRESSAVG: 45399000 -24.3354 -5.78682 5.97344 -5.78682 17.6101 -39.1773 5.97344 -39.1773 8.28438 GPRESSAVG: 45399000 -24.2094 -4.70203 4.52272 -5.65534 17.6643 -41.8826 6.06604 -39.3837 7.87899 TIMING: 45399000 CPU: 64972.1, 0.00971823/step Wall: 64972.1, 0.00971823/step, 12.4204 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45399000 1898.7884 10451.2166 6958.8443 95.2071 -81506.7397 559.3754 0.0000 0.0000 24544.9203 -36998.3877 311.9200 -61543.3080 -36822.3339 309.6522 5.6220 38.6147 351104.2822 0.5197 0.4447 LDB: ============= START OF LOAD BALANCING ============== 64977.2 LDB: ============== END OF LOAD BALANCING =============== 64977.2 LDB: =============== DONE WITH MIGRATION ================ 64977.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64977.6 LDB: Largest compute 2528 load 0.043427 is 13.2% of average load 0.330101 LDB: Average compute 0.012459 is 3.8% of average load 0.330101 LDB: TIME 64977.6 LOAD: AVG 0.330101 MAX 0.356293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64977.6 LOAD: AVG 0.330101 MAX 0.356293 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64977.6 LOAD: AVG 0.330101 MAX 0.349549 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64977.6 LDB: =============== DONE WITH MIGRATION ================ 64977.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45399500 -19.2099 -63.0845 -81.2125 -63.0845 27.5069 38.5864 -81.2125 38.5864 267.789 GPRESSURE: 45399500 -24.5327 -10.3239 55.4917 57.2389 63.1069 7.21988 -143.903 62.0942 322.519 PRESSAVG: 45399500 33.4833 23.2527 -14.3514 23.2527 31.9861 -34.5344 -14.3514 -34.5344 20.1722 GPRESSAVG: 45399500 34.0975 25.937 -11.7123 19.8145 33.7622 -35.1055 -17.0221 -33.7988 21.0986 TIMING: 45399500 CPU: 64977, 0.00974832/step Wall: 64977, 0.00974832/step, 12.4575 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45399500 1886.3143 10445.9305 6879.8592 85.8391 -81553.0479 665.6970 0.0000 0.0000 24334.1243 -37255.2835 309.2412 -61589.4078 -37081.0599 309.7137 92.0287 120.3645 350797.6614 28.5472 29.6528 PRESSURE: 45400000 -197.831 248.172 33.6408 248.172 180.945 -417.119 33.6408 -417.119 -39.1863 GPRESSURE: 45400000 -189.785 77.3212 24.8752 207.424 194.32 -323.899 -26.8908 -278.054 -13.3913 PRESSAVG: 45400000 -32.9943 1.13013 25.6492 1.13013 45.669 18.5193 25.6492 18.5193 -4.47723 GPRESSAVG: 45400000 -32.8679 0.616163 25.3104 0.796146 46.974 20.2962 28.2076 16.7854 -2.87342 TIMING: 45400000 CPU: 64981.8, 0.00966296/step Wall: 64981.8, 0.00966297/step, 12.3471 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45400000 1907.9481 10417.2436 6901.6432 90.4451 -81278.8450 658.7210 0.0000 0.0000 24446.6258 -36856.2183 310.6709 -61302.8441 -36678.6281 310.1498 -18.6906 -2.9519 352210.7572 2.7325 3.7442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45400000 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: 45400500 176.994 -206.184 -45.0862 -206.184 -453.537 156.908 -45.0862 156.908 -8.47614 GPRESSURE: 45400500 149.759 -292.291 23.0102 -434.089 -482.637 19.7753 75.9562 328.232 113.033 PRESSAVG: 45400500 -37.8304 1.69275 9.9742 1.69275 28.955 -6.66622 9.9742 -6.66622 20.7409 GPRESSAVG: 45400500 -35.0413 1.37329 12.0821 2.26562 26.5604 -6.01202 7.81025 -8.75464 21.2148 TIMING: 45400500 CPU: 64986.7, 0.00972195/step Wall: 64986.7, 0.00972195/step, 12.4211 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45400500 1900.0472 10401.1003 6933.2446 80.0091 -81397.7215 589.3657 0.0000 0.0000 24254.2711 -37239.6835 308.2264 -61493.9545 -37068.2804 309.6927 -95.0063 -73.2816 351505.4283 3.9552 4.2447 LDB: ============= START OF LOAD BALANCING ============== 64992.7 LDB: ============== END OF LOAD BALANCING =============== 64992.7 LDB: =============== DONE WITH MIGRATION ================ 64992.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64993.1 LDB: Largest compute 2638 load 0.042288 is 12.8% of average load 0.329822 LDB: Average compute 0.012454 is 3.8% of average load 0.329822 LDB: TIME 64993.1 LOAD: AVG 0.329822 MAX 0.353585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 64993.1 LOAD: AVG 0.329822 MAX 0.353585 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 64993.1 LOAD: AVG 0.329822 MAX 0.349135 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 64993.1 LDB: =============== DONE WITH MIGRATION ================ 64993.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45401000 239.749 -132.88 0.159067 -132.88 643.13 -100.024 0.159067 -100.024 92.6434 GPRESSURE: 45401000 275.567 -93.8058 -66.9569 -251.999 684.5 -19.2322 89.6114 -70.7707 61.5344 PRESSAVG: 45401000 36.5162 -36.2179 -5.23411 -36.2179 33.6645 -17.3245 -5.23411 -17.3245 -30.37 GPRESSAVG: 45401000 36.1043 -38.5842 -5.12207 -36.1434 34.3829 -15.8969 -6.22366 -18.5927 -29.599 TIMING: 45401000 CPU: 64991.5, 0.00967024/step Wall: 64991.5, 0.00967024/step, 12.3537 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45401000 1880.3574 10442.6195 6930.0738 91.5412 -81635.6939 720.3420 0.0000 0.0000 24339.2665 -37231.4934 309.3066 -61570.7599 -37054.5646 309.0853 325.1742 340.5338 350058.5549 13.2702 13.6294 PRESSURE: 45401500 -170.166 -51.2622 -137.861 -51.2622 30.2591 261.585 -137.861 261.585 -64.488 GPRESSURE: 45401500 -23.5808 -53.4997 -142.18 170.412 -53.7934 289.071 -122.881 187.773 -76.8369 PRESSAVG: 45401500 30.8823 11.0421 -37.695 11.0421 -26.1356 49.3349 -37.695 49.3349 -35.7038 GPRESSAVG: 45401500 30.6455 9.73436 -37.8182 10.6838 -27.4805 50.0137 -34.2071 49.8907 -34.2812 TIMING: 45401500 CPU: 64996.3, 0.00966753/step Wall: 64996.3, 0.00966753/step, 12.3489 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45401500 1937.9920 10455.2030 6876.4746 91.1070 -81217.5822 391.9164 0.0000 0.0000 24450.8990 -37013.9903 310.7252 -61464.8893 -36834.2374 309.9424 -68.1318 -51.4037 350490.1858 -10.3190 -10.3720 PRESSURE: 45402000 195.224 -368.4 -51.8987 -368.4 -108.892 -92.7736 -51.8987 -92.7736 -482.947 GPRESSURE: 45402000 109.026 -429.93 -83.584 -330.24 -7.14804 -274 -75.8581 -141.44 -387.791 PRESSAVG: 45402000 33.0712 31.5163 2.59435 31.5163 -25.3495 3.77039 2.59435 3.77039 4.46842 GPRESSAVG: 45402000 33.5565 33.8361 2.18315 32.1495 -27.6483 3.26372 0.991873 3.19335 4.43836 TIMING: 45402000 CPU: 65001.2, 0.00978189/step Wall: 65001.2, 0.00978189/step, 12.4936 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45402000 1862.0293 10609.0954 6928.8586 96.1609 -81299.3821 448.3002 0.0000 0.0000 24427.5779 -36927.3597 310.4288 -61354.9376 -36755.1173 311.0667 -132.2051 -95.3046 350415.0368 4.0634 3.4488 PRESSURE: 45402500 -495.863 75.1511 -104.358 75.1511 -498.211 -148.136 -104.358 -148.136 -367.325 GPRESSURE: 45402500 -553.56 18.4987 -192.881 27.4652 -449.798 -286.744 0.96061 -90.0396 -325.218 PRESSAVG: 45402500 -53.256 -20.8401 -43.009 -20.8401 -6.77625 4.81648 -43.009 4.81648 -17.5618 GPRESSAVG: 45402500 -53.4044 -21.3715 -43.2015 -21.2491 -6.57457 4.01842 -43.245 4.68374 -17.9393 TIMING: 45402500 CPU: 65006.1, 0.00979428/step Wall: 65006.1, 0.00979428/step, 12.5081 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45402500 1919.2965 10338.3683 6883.6587 99.9040 -80964.0489 244.4994 0.0000 0.0000 24503.4707 -36974.8513 311.3933 -61478.3220 -36802.4830 310.4399 -453.7999 -442.8586 351179.4560 -25.8647 -25.9728 LDB: ============= START OF LOAD BALANCING ============== 65008.3 LDB: ============== END OF LOAD BALANCING =============== 65008.3 LDB: =============== DONE WITH MIGRATION ================ 65008.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65008.7 LDB: Largest compute 2528 load 0.043686 is 13.2% of average load 0.330638 LDB: Average compute 0.012458 is 3.8% of average load 0.330638 LDB: TIME 65008.7 LOAD: AVG 0.330638 MAX 0.35153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65008.7 LOAD: AVG 0.330638 MAX 0.35153 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65008.7 LOAD: AVG 0.330638 MAX 0.350259 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65008.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65008.7 PRESSURE: 45403000 286.647 214.452 -81.208 214.452 91.2942 -190.853 -81.208 -190.853 97.7903 GPRESSURE: 45403000 384.25 40.9131 -1.24089 244.989 -28.6806 -200.43 -30.7704 -322.701 231.111 PRESSAVG: 45403000 -16.6524 -33.0008 -13.1944 -33.0008 17.264 -20.7394 -13.1944 -20.7394 48.9394 GPRESSAVG: 45403000 -17.5311 -33.1772 -13.5548 -32.767 18.9932 -21.5917 -14.2952 -22.1043 47.2083 TIMING: 45403000 CPU: 65011, 0.00984791/step Wall: 65011, 0.00984791/step, 12.5752 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45403000 1853.3032 10412.3380 6826.2517 88.4693 -81518.7162 764.7181 0.0000 0.0000 24489.6361 -37083.9998 311.2175 -61573.6359 -36894.4179 310.5399 158.5770 195.5600 349750.9569 16.5170 16.2235 PRESSURE: 45403500 -131.786 -510.229 -51.0938 -510.229 403.555 -245.124 -51.0938 -245.124 309.044 GPRESSURE: 45403500 -81.0444 -450.135 -165.778 -246.228 493.026 -353.055 84.0744 -404.559 263.906 PRESSAVG: 45403500 -94.586 18.3625 -34.2714 18.3625 88.5471 44.0773 -34.2714 44.0773 -0.0696248 GPRESSAVG: 45403500 -96.8317 16.3283 -32.1508 17.1249 88.9751 46.6126 -33.8242 42.7369 0.00659657 TIMING: 45403500 CPU: 65015.9, 0.0097875/step Wall: 65015.9, 0.0097875/step, 12.4967 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45403500 1871.5813 10521.2107 6808.9905 83.7732 -81346.4580 604.4135 0.0000 0.0000 24497.6695 -36958.8195 311.3196 -61456.4889 -36790.9685 310.3936 193.6042 225.2958 349972.1116 -2.0362 -2.6167 PRESSURE: 45404000 30.7007 18.8621 -132.813 18.8621 -468.094 25.2937 -132.813 25.2937 -601.507 GPRESSURE: 45404000 -13.9024 153.425 -213.341 101.525 -369.732 -47.3548 -29.1731 102.523 -601.35 PRESSAVG: 45404000 -64.1678 -40.585 -58.3536 -40.585 66.256 28.2189 -58.3536 28.2189 14.8482 GPRESSAVG: 45404000 -64.6572 -37.5444 -58.2303 -40.2013 65.4323 27.884 -59.1138 28.1186 16.6757 TIMING: 45404000 CPU: 65020.8, 0.00976634/step Wall: 65020.8, 0.00976634/step, 12.4684 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45404000 1933.2512 10345.9377 6870.9227 96.8090 -81181.8554 470.1226 0.0000 0.0000 24348.8338 -37115.9784 309.4281 -61464.8122 -36940.6002 309.8198 -346.2999 -328.3283 350804.8300 5.6455 5.8169 LDB: ============= START OF LOAD BALANCING ============== 65024 LDB: ============== END OF LOAD BALANCING =============== 65024 LDB: =============== DONE WITH MIGRATION ================ 65024 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65024.4 LDB: Largest compute 132 load 0.044448 is 13.4% of average load 0.330830 LDB: Average compute 0.012495 is 3.8% of average load 0.330830 LDB: TIME 65024.4 LOAD: AVG 0.33083 MAX 0.357969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65024.4 LOAD: AVG 0.33083 MAX 0.357969 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65024.4 LOAD: AVG 0.33083 MAX 0.349812 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65024.4 LDB: =============== DONE WITH MIGRATION ================ 65024.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45404500 -26.076 163.086 64.0889 163.086 -152.629 -397.64 64.0889 -397.64 66.5979 GPRESSURE: 45404500 50.2927 32.8674 78.0267 107.852 -61.3149 -216.644 58.2723 -219.44 -84.2687 PRESSAVG: 45404500 -29.1857 27.0554 -43.7412 27.0554 41.3213 13.8281 -43.7412 13.8281 1.43145 GPRESSAVG: 45404500 -26.697 27.4598 -43.2563 26.1781 39.8365 13.04 -45.5851 13.1202 1.35656 TIMING: 45404500 CPU: 65025.7, 0.00974557/step Wall: 65025.7, 0.00974557/step, 12.4405 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45404500 1853.8690 10396.5646 6872.3028 87.4243 -81712.8308 794.5469 0.0000 0.0000 24236.2539 -37471.8694 307.9975 -61708.1233 -37302.9292 309.2302 -37.3689 -31.7636 350233.0197 4.5223 4.8320 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 -155.681 77.2992 -293.094 77.2992 -230.856 -343.243 -293.094 -343.243 168.113 GPRESSURE: 45405000 13.4741 140.659 -395.997 53.7484 -285.997 -287.383 -209.741 -188.3 112.36 PRESSAVG: 45405000 -13.6751 68.2033 -54.2344 68.2033 33.1079 -7.42351 -54.2344 -7.42351 -10.7975 GPRESSAVG: 45405000 -13.074 66.9081 -55.3403 69.071 33.4592 -5.90116 -53.0517 -5.81784 -10.1922 TIMING: 45405000 CPU: 65030.5, 0.00968651/step Wall: 65030.5, 0.00968651/step, 12.3638 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45405000 1911.4447 10482.5982 6882.2476 90.4431 -81453.3215 590.4335 0.0000 0.0000 24315.6794 -37180.4750 309.0068 -61496.1544 -37001.4347 309.5050 -72.8084 -53.3877 349665.8584 2.8785 3.3977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45405000 PRESSURE: 45405500 -33.5185 -68.9247 32.2307 -68.9247 -337.679 176.006 32.2307 176.006 -131.445 GPRESSURE: 45405500 -126.862 66.2588 136.438 34.0745 -306.49 83.5725 32.4896 182.727 -40.1189 PRESSAVG: 45405500 8.58543 -8.81428 -0.753613 -8.81428 -26.6274 -45.5192 -0.753613 -45.5192 8.81889 GPRESSAVG: 45405500 9.33831 -6.8179 0.987154 -7.9563 -26.4566 -45.813 -2.39366 -47.6143 9.27455 TIMING: 45405500 CPU: 65035.4, 0.00977352/step Wall: 65035.4, 0.00977352/step, 12.4735 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45405500 1905.8911 10392.1288 6889.9603 81.0177 -81428.2529 546.6664 0.0000 0.0000 24370.7651 -37241.8236 309.7069 -61612.5886 -37070.0186 310.7094 -167.5478 -157.8234 350223.1072 -3.0744 -2.6146 LDB: ============= START OF LOAD BALANCING ============== 65039.5 LDB: ============== END OF LOAD BALANCING =============== 65039.5 LDB: =============== DONE WITH MIGRATION ================ 65039.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65039.9 LDB: Largest compute 2547 load 0.046308 is 14.0% of average load 0.330560 LDB: Average compute 0.012514 is 3.8% of average load 0.330560 LDB: TIME 65039.9 LOAD: AVG 0.33056 MAX 0.358264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65039.9 LOAD: AVG 0.33056 MAX 0.358264 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65039.9 LOAD: AVG 0.33056 MAX 0.349608 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65039.9 LDB: =============== DONE WITH MIGRATION ================ 65039.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45406000 102.277 341.301 -127.494 341.301 412.619 160.083 -127.494 160.083 117.064 GPRESSURE: 45406000 44.633 191.254 -137.487 286.517 454.63 113.741 -98.6382 113.805 204.974 PRESSAVG: 45406000 39.1812 -22.4677 17.1148 -22.4677 -13.1944 -5.25826 17.1148 -5.25826 13.1708 GPRESSAVG: 45406000 39.4872 -22.8286 17.2935 -23.0089 -12.3256 -3.50494 18.0625 -5.65645 13.4364 TIMING: 45406000 CPU: 65040.3, 0.00973013/step Wall: 65040.3, 0.00973013/step, 12.4167 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45406000 1888.9038 10458.3051 6866.9094 90.3600 -81410.2459 604.9157 0.0000 0.0000 24178.5317 -37322.3203 307.2639 -61500.8520 -37147.9005 309.1104 210.6535 234.7457 349778.5238 13.0526 13.5327 PRESSURE: 45406500 57.2305 67.1384 -161.569 67.1384 -269.649 -40.0541 -161.569 -40.0541 -128.971 GPRESSURE: 45406500 181.85 189.435 -28.2805 42.5717 -430.622 -76.2468 -157.809 62.4814 -12.3858 PRESSAVG: 45406500 41.5367 -47.8191 11.9711 -47.8191 -6.66705 -58.0011 11.9711 -58.0011 14.1493 GPRESSAVG: 45406500 41.836 -46.9932 13.7831 -47.0915 -5.51018 -57.8084 10.8662 -61.2822 15.2972 TIMING: 45406500 CPU: 65045.1, 0.0097153/step Wall: 65045.1, 0.0097153/step, 12.3964 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45406500 1945.4765 10532.3815 6887.6194 83.8465 -81501.0664 593.7257 0.0000 0.0000 24496.8697 -36961.1471 311.3094 -61458.0168 -36786.7287 310.3546 -113.7963 -87.0524 349692.3194 16.3397 17.2077 PRESSURE: 45407000 138.438 -254.476 354.897 -254.476 138.326 42.303 354.897 42.303 297.989 GPRESSURE: 45407000 137.376 -209.478 447.364 -86.1537 74.5356 1.5555 361.786 87.3652 370.267 PRESSAVG: 45407000 24.5675 -3.67597 61.5691 -3.67597 -11.0541 -19.7731 61.5691 -19.7731 12.975 GPRESSAVG: 45407000 26.1357 -5.096 60.6552 -5.09019 -11.1107 -17.5158 63.3911 -19.9233 13.5179 TIMING: 45407000 CPU: 65050, 0.00966895/step Wall: 65050, 0.00966895/step, 12.336 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45407000 1883.1293 10389.1432 6886.1819 92.3391 -81205.9766 462.3830 0.0000 0.0000 24662.5806 -36830.2196 313.4153 -61492.8002 -36645.1813 310.8537 191.5843 194.0596 350115.1438 8.8295 9.5143 LDB: ============= START OF LOAD BALANCING ============== 65055.1 LDB: ============== END OF LOAD BALANCING =============== 65055.1 LDB: =============== DONE WITH MIGRATION ================ 65055.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65055.5 LDB: Largest compute 2528 load 0.043981 is 13.3% of average load 0.330523 LDB: Average compute 0.012470 is 3.8% of average load 0.330523 LDB: TIME 65055.5 LOAD: AVG 0.330523 MAX 0.356446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65055.5 LOAD: AVG 0.330523 MAX 0.356446 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65055.5 LOAD: AVG 0.330523 MAX 0.349215 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65055.5 LDB: =============== DONE WITH MIGRATION ================ 65055.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45407500 275.09 -384.654 -37.0993 -384.654 -167.336 170.569 -37.0993 170.569 -9.84614 GPRESSURE: 45407500 218.74 -328.513 -63.009 -255.534 -136.51 77.8724 -110.452 229.138 123.309 PRESSAVG: 45407500 -43.2257 -33.7831 30.5133 -33.7831 38.688 -19.9643 30.5133 -19.9643 -17.3099 GPRESSAVG: 45407500 -43.5837 -33.4945 31.1876 -34.839 38.9009 -19.0339 30.6907 -18.3361 -17.7254 TIMING: 45407500 CPU: 65054.8, 0.00974855/step Wall: 65054.8, 0.00974855/step, 12.4362 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45407500 1923.6488 10629.0721 6936.2971 89.4437 -81043.2310 443.8223 0.0000 0.0000 24459.3529 -36561.5940 310.8326 -61020.9469 -36386.5052 312.2367 32.6359 68.5130 350543.5263 -7.2825 -7.4694 PRESSURE: 45408000 227.127 85.4438 -135.194 85.4438 80.8904 -309.606 -135.194 -309.606 431.614 GPRESSURE: 45408000 297.2 107.256 -150.517 5.76003 89.2784 -218.78 -162.079 -134.059 407.612 PRESSAVG: 45408000 49.4064 11.7174 13.9133 11.7174 -15.5146 55.4952 13.9133 55.4952 8.23641 GPRESSAVG: 45408000 47.6034 9.99539 14.0538 10.5019 -14.63 55.3673 13.5139 53.6774 7.80179 TIMING: 45408000 CPU: 65059.7, 0.00977858/step Wall: 65059.7, 0.00977858/step, 12.4731 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45408000 1919.2751 10479.5313 6967.9208 94.0801 -81368.8130 751.6892 0.0000 0.0000 24379.7793 -36776.5373 309.8214 -61156.3166 -36601.3344 311.7568 246.5440 264.6966 350626.7645 14.0428 13.5917 PRESSURE: 45408500 -155.663 134.054 -356.758 134.054 311.075 -22.5512 -356.758 -22.5512 -609.695 GPRESSURE: 45408500 -198.015 34.4436 -200.141 109.635 418.529 -6.62334 -324.459 -162.765 -627.282 PRESSAVG: 45408500 -30.7706 10.4804 32.7371 10.4804 53.7274 50.844 32.7371 50.844 3.05242 GPRESSAVG: 45408500 -30.0132 10.7334 31.4897 10.6599 51.5332 51.8796 34.8101 50.7792 1.93129 TIMING: 45408500 CPU: 65064.6, 0.0096839/step Wall: 65064.6, 0.0096839/step, 12.351 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45408500 1922.3436 10456.5163 6897.3849 81.7169 -81380.9019 541.9233 0.0000 0.0000 24365.0821 -37115.9348 309.6346 -61481.0169 -36930.6550 310.4042 -151.4276 -135.5896 350368.4865 8.6697 7.8171 LDB: ============= START OF LOAD BALANCING ============== 65070.7 LDB: ============== END OF LOAD BALANCING =============== 65070.7 LDB: =============== DONE WITH MIGRATION ================ 65070.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65071 LDB: Largest compute 2638 load 0.042603 is 12.9% of average load 0.329853 LDB: Average compute 0.012478 is 3.8% of average load 0.329853 LDB: TIME 65071 LOAD: AVG 0.329853 MAX 0.356814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65071 LOAD: AVG 0.329853 MAX 0.356814 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65071.1 LOAD: AVG 0.329853 MAX 0.349 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65071.1 LDB: =============== DONE WITH MIGRATION ================ 65071.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45409000 191.889 192.467 -370.421 192.467 325.768 41.8263 -370.421 41.8263 101.747 GPRESSURE: 45409000 212.467 25.769 -331.494 141.727 380.612 103.313 -176.158 -113.013 16.7561 PRESSAVG: 45409000 -2.72947 62.4855 -26.0461 62.4855 41.963 -22.7501 -26.0461 -22.7501 -21.766 GPRESSAVG: 45409000 -3.24296 62.0407 -26.0295 61.9677 40.8606 -22.747 -25.8183 -22.6196 -23.3154 TIMING: 45409000 CPU: 65069.5, 0.00975721/step Wall: 65069.5, 0.00975721/step, 12.4431 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45409000 1902.3449 10415.5374 6900.9526 96.5659 -81754.4781 841.0039 0.0000 0.0000 24420.0003 -37178.0732 310.3325 -61598.0735 -36999.0279 309.8870 206.4681 203.2785 349834.6745 5.8225 4.7674 PRESSURE: 45409500 -108.95 -228.997 -56.5636 -228.997 -140.947 -233.195 -56.5636 -233.195 -232.238 GPRESSURE: 45409500 -246.269 -403.2 62.5017 -148.608 6.13627 -266.868 -140.94 -128.734 -168.735 PRESSAVG: 45409500 50.7929 29.2063 11.1037 29.2063 36.0807 77.4228 11.1037 77.4228 -1.98199 GPRESSAVG: 45409500 50.0215 29.8341 12.8149 29.5068 34.1061 77.1471 9.30515 77.5432 -2.44384 TIMING: 45409500 CPU: 65074.3, 0.00970758/step Wall: 65074.3, 0.00970758/step, 12.3785 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45409500 1902.7305 10516.3156 6865.6798 98.0991 -81452.0192 747.1324 0.0000 0.0000 24520.1126 -36801.9492 311.6048 -61322.0619 -36622.9049 310.9544 -160.7117 -136.2892 350474.0156 28.2972 27.2279 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 44.4715 -86.089 67.3447 -86.089 278.656 384.154 67.3447 384.154 -338.111 GPRESSURE: 45410000 142.089 -177.764 3.56396 -69.9111 218.963 265.946 169.656 279.565 -297.411 PRESSAVG: 45410000 5.89452 22.8215 10.8825 22.8215 -2.18059 53.4439 10.8825 53.4439 -6.55039 GPRESSAVG: 45410000 6.35561 23.5403 11.2943 23.0829 -2.61712 54.0157 10.7821 50.4373 -6.36779 TIMING: 45410000 CPU: 65079.2, 0.00970666/step Wall: 65079.2, 0.00970667/step, 12.376 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45410000 1921.2401 10468.6611 6827.8921 84.0167 -81430.2306 728.0718 0.0000 0.0000 24334.6385 -37065.7103 309.2478 -61400.3488 -36879.7356 311.5288 -4.9945 21.2136 351026.0389 -0.9455 -0.8764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45410000 PRESSURE: 45410500 46.9863 -333.142 -271.073 -333.142 -22.1105 -13.8178 -271.073 -13.8178 -238.914 GPRESSURE: 45410500 30.7088 -548.878 -322.537 -374.167 -97.3758 -30.4997 -424.507 -98.0952 -162.937 PRESSAVG: 45410500 7.93467 39.5857 22.3336 39.5857 -1.88972 -2.42337 22.3336 -2.42337 -21.1228 GPRESSAVG: 45410500 6.70081 37.9542 22.1413 39.4448 -2.29412 -3.05712 21.4946 -2.22242 -20.1731 TIMING: 45410500 CPU: 65084, 0.00967537/step Wall: 65084, 0.00967537/step, 12.3348 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45410500 1933.5389 10554.3204 6919.8345 82.3593 -81560.6208 711.0118 0.0000 0.0000 24290.8650 -37068.6908 308.6915 -61359.5558 -36902.1496 308.8260 -71.3461 -76.5346 349293.3161 -5.0259 -5.2555 LDB: ============= START OF LOAD BALANCING ============== 65086.2 LDB: ============== END OF LOAD BALANCING =============== 65086.2 LDB: =============== DONE WITH MIGRATION ================ 65086.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65086.6 LDB: Largest compute 95 load 0.045396 is 13.7% of average load 0.330293 LDB: Average compute 0.012477 is 3.8% of average load 0.330293 LDB: TIME 65086.6 LOAD: AVG 0.330293 MAX 0.35831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65086.6 LOAD: AVG 0.330293 MAX 0.35831 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65086.6 LOAD: AVG 0.330293 MAX 0.349801 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65086.6 LDB: =============== DONE WITH MIGRATION ================ 65086.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45411000 -106.568 9.56182 -64.0994 9.56182 -508.563 -135.527 -64.0994 -135.527 140.437 GPRESSURE: 45411000 -35.9659 -113.073 -129.147 -29.2134 -395.894 -135.997 -20.7197 50.4534 -25.012 PRESSAVG: 45411000 -19.9351 72.416 43.841 72.416 24.5023 -17.4064 43.841 -17.4064 22.6791 GPRESSAVG: 45411000 -17.7769 73.1715 42.5383 73.258 23.9404 -16.4494 43.2983 -16.0289 22.6464 TIMING: 45411000 CPU: 65088.8, 0.00968611/step Wall: 65088.8, 0.00968611/step, 12.3471 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45411000 1946.7884 10496.6041 6922.3029 90.5367 -81460.1599 659.5718 0.0000 0.0000 24514.8521 -36829.5037 311.5379 -61344.3559 -36648.3411 310.6602 -158.2316 -152.2907 350695.2900 9.0821 9.6033 PRESSURE: 45411500 71.2642 148.909 -206.477 148.909 -434.087 -71.2333 -206.477 -71.2333 -249.418 GPRESSURE: 45411500 2.55427 213.889 -121.186 185.756 -460.114 -226.94 -136.396 -208.684 -40.6219 PRESSAVG: 45411500 -45.3874 -0.126018 12.0213 -0.126018 18.5412 -30.2462 12.0213 -30.2462 -14.2605 GPRESSAVG: 45411500 -46.0655 -0.730599 12.7494 -0.514052 20.1749 -30.9448 11.6316 -28.7415 -13.8404 TIMING: 45411500 CPU: 65093.7, 0.00962083/step Wall: 65093.7, 0.00962083/step, 12.2626 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45411500 1906.8059 10333.7285 6856.6922 107.3919 -81506.2285 721.5580 0.0000 0.0000 24514.6861 -37065.3658 311.5358 -61580.0519 -36881.1903 310.5613 -204.0802 -166.0604 349572.7770 -13.7022 -13.2437 PRESSURE: 45412000 -97.6612 -172.359 46.582 -172.359 250.676 230.416 46.582 230.416 43.9484 GPRESSURE: 45412000 -51.0702 -320.203 7.58959 -51.8458 161.134 287.054 116.035 315.155 162.394 PRESSAVG: 45412000 -77.1603 21.4823 31.5363 21.4823 12.7742 -9.89199 31.5363 -9.89199 45.5551 GPRESSAVG: 45412000 -76.2109 19.2846 29.6297 22.9693 11.7813 -11.4342 31.9845 -11.0203 44.737 TIMING: 45412000 CPU: 65098.5, 0.00972672/step Wall: 65098.5, 0.00972672/step, 12.3962 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45412000 1928.5807 10472.5797 6957.1777 90.0031 -81211.2852 436.2459 0.0000 0.0000 24542.4364 -36784.2616 311.8885 -61326.6980 -36598.6831 311.5535 65.6543 90.8193 349958.9476 -6.2770 -6.5642 LDB: ============= START OF LOAD BALANCING ============== 65101.7 LDB: ============== END OF LOAD BALANCING =============== 65101.7 LDB: =============== DONE WITH MIGRATION ================ 65101.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65102.1 LDB: Largest compute 132 load 0.041981 is 12.7% of average load 0.330606 LDB: Average compute 0.012487 is 3.8% of average load 0.330606 LDB: TIME 65102.1 LOAD: AVG 0.330606 MAX 0.356404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65102.1 LOAD: AVG 0.330606 MAX 0.356404 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65102.1 LOAD: AVG 0.330606 MAX 0.349006 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65102.1 LDB: =============== DONE WITH MIGRATION ================ 65102.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45412500 409.339 -23.5336 -208.25 -23.5336 -14.3558 125.502 -208.25 125.502 -137.574 GPRESSURE: 45412500 338.043 -23.1213 -111.54 -158.108 229.058 77.2072 -242.773 4.01424 -208.603 PRESSAVG: 45412500 5.18753 24.7894 49.9515 24.7894 -42.4263 34.6459 49.9515 34.6459 -22.0586 GPRESSAVG: 45412500 6.37955 26.6059 50.9028 22.5495 -42.3009 31.8906 50.1192 32.3435 -20.4615 TIMING: 45412500 CPU: 65103.4, 0.00967964/step Wall: 65103.4, 0.00967964/step, 12.3348 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45412500 1871.9948 10344.0382 6969.1412 88.7475 -81196.7793 585.3098 0.0000 0.0000 24416.9743 -36920.5735 310.2941 -61337.5478 -36733.6034 311.1091 85.8029 119.4994 349209.0054 -19.7658 -18.7943 PRESSURE: 45413000 -36.3209 -208.023 -218.121 -208.023 -426.522 89.3806 -218.121 89.3806 317.664 GPRESSURE: 45413000 -59.814 102.167 -258.179 -207.04 -365.027 151.06 -176.515 46.4407 371.008 PRESSAVG: 45413000 37.876 10.623 -46.3789 10.623 -23.5258 -31.2336 -46.3789 -31.2336 -20.4385 GPRESSAVG: 45413000 38.2309 11.3596 -44.6382 9.35332 -22.7144 -31.5133 -46.5116 -28.9585 -22.2118 TIMING: 45413000 CPU: 65108.2, 0.00968955/step Wall: 65108.2, 0.00968955/step, 12.3461 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45413000 1965.2788 10329.0703 6918.7588 99.5390 -81419.0068 624.3429 0.0000 0.0000 24406.4561 -37075.5608 310.1604 -61482.0169 -36894.3196 309.9905 -48.3930 -17.9442 350341.9144 -2.0294 -2.2318 PRESSURE: 45413500 -478.876 170.223 97.3481 170.223 -324.983 101.602 97.3481 101.602 -570.375 GPRESSURE: 45413500 -498.412 221.26 55.0423 163.118 -254.322 48.2618 144.521 188.091 -523.201 PRESSAVG: 45413500 36.1078 -57.9055 -2.07337 -57.9055 -24.91 36.6338 -2.07337 36.6338 2.54782 GPRESSAVG: 45413500 35.0733 -59.739 -1.74622 -56.5422 -25.7952 38.2884 -0.137045 36.1486 3.6713 TIMING: 45413500 CPU: 65113.1, 0.00974508/step Wall: 65113.1, 0.00974508/step, 12.4155 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45413500 1917.4023 10413.4342 6889.1817 97.2677 -81338.0113 511.3364 0.0000 0.0000 24391.9346 -37117.4545 309.9759 -61509.3891 -36936.2401 310.0974 -458.0776 -425.3118 351325.8358 4.5819 4.3165 LDB: ============= START OF LOAD BALANCING ============== 65117.2 LDB: ============== END OF LOAD BALANCING =============== 65117.2 LDB: =============== DONE WITH MIGRATION ================ 65117.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65117.6 LDB: Largest compute 2613 load 0.045295 is 13.8% of average load 0.328572 LDB: Average compute 0.012395 is 3.8% of average load 0.328572 LDB: TIME 65117.6 LOAD: AVG 0.328572 MAX 0.354958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65117.6 LOAD: AVG 0.328572 MAX 0.354958 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65117.6 LOAD: AVG 0.328572 MAX 0.347942 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65117.6 LDB: =============== DONE WITH MIGRATION ================ 65117.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45414000 160.555 95.1588 61.4146 95.1588 522.88 -87.3616 61.4146 -87.3616 549.36 GPRESSURE: 45414000 163.111 192.243 122.061 139.626 479.987 -114.924 180.407 -72.7361 659.012 PRESSAVG: 45414000 59.1432 -37.5681 70.3064 -37.5681 -59.5956 10.364 70.3064 10.364 5.6831 GPRESSAVG: 45414000 59.9484 -36.806 68.2131 -38.5539 -58.9986 11.2984 71.4985 12.8806 4.74404 TIMING: 45414000 CPU: 65117.9, 0.00973306/step Wall: 65117.9, 0.00973306/step, 12.3988 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45414000 1875.7997 10437.7855 6908.1710 83.6459 -81436.3726 760.2516 0.0000 0.0000 24574.9590 -36795.7599 312.3018 -61370.7189 -36610.1881 310.3789 410.9319 434.0367 350910.6999 1.7436 1.8979 PRESSURE: 45414500 327.132 -87.7067 -53.9474 -87.7067 859.766 73.7978 -53.9474 73.7978 692.439 GPRESSURE: 45414500 272.146 70.1986 -175.779 -119.394 931.885 98.7992 -29.9901 -3.66921 751.707 PRESSAVG: 45414500 -68.318 -3.3478 -39.8769 -3.3478 23.7295 2.99335 -39.8769 2.99335 12.7395 GPRESSAVG: 45414500 -68.0772 -5.11958 -40.2697 -3.05248 24.0342 4.84902 -38.4189 2.93049 12.8831 TIMING: 45414500 CPU: 65122.8, 0.00966622/step Wall: 65122.8, 0.00966622/step, 12.3123 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45414500 1963.7845 10625.2707 6883.2164 93.2435 -81568.8070 900.3710 0.0000 0.0000 24430.1976 -36672.7234 310.4621 -61102.9210 -36501.5335 311.2804 626.4456 651.9127 351439.6632 -10.6163 -10.3866 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 -180.247 -123.444 -122.135 -123.444 -17.7203 54.2139 -122.135 54.2139 -135.44 GPRESSURE: 45415000 -397.153 -20.963 -167.843 6.95975 54.1162 103.389 4.57001 -133.248 16.7818 PRESSAVG: 45415000 -69.8905 -1.91505 14.8716 -1.91505 98.3272 -21.1473 14.8716 -21.1473 -2.46659 GPRESSAVG: 45415000 -69.5923 -3.28359 13.85 -1.19361 99.0589 -23.1237 13.6193 -19.888 -0.636575 TIMING: 45415000 CPU: 65127.6, 0.0096792/step Wall: 65127.6, 0.0096792/step, 12.3275 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45415000 1892.1180 10562.8796 6909.5722 95.7547 -81327.7251 572.0907 0.0000 0.0000 24436.0561 -36859.2538 310.5366 -61295.3099 -36676.2967 310.6416 -111.1356 -108.7516 350009.6589 8.6567 9.6100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45415000 LDB: ============= START OF LOAD BALANCING ============== 65132.7 LDB: ============== END OF LOAD BALANCING =============== 65132.7 LDB: =============== DONE WITH MIGRATION ================ 65132.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65133.1 LDB: Largest compute 2503 load 0.044181 is 13.4% of average load 0.330902 LDB: Average compute 0.012493 is 3.8% of average load 0.330902 LDB: TIME 65133.1 LOAD: AVG 0.330902 MAX 0.355685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65133.1 LOAD: AVG 0.330902 MAX 0.355685 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65133.1 LOAD: AVG 0.330902 MAX 0.349469 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65133.1 LDB: =============== DONE WITH MIGRATION ================ 65133.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45415500 -306.041 -188.812 -93.7898 -188.812 506.247 7.5173 -93.7898 7.5173 454.898 GPRESSURE: 45415500 -81.435 -287.14 -107.634 -163.72 339.788 11.5288 -60.5958 135.893 457.267 PRESSAVG: 45415500 -35.3475 16.8755 14.7711 16.8755 31.4019 -31.1314 14.7711 -31.1314 14.4194 GPRESSAVG: 45415500 -34.5826 16.3705 13.6178 17.0423 31.7178 -31.4667 14.5388 -33.3877 14.6539 TIMING: 45415500 CPU: 65132.5, 0.00969078/step Wall: 65132.5, 0.00969078/step, 12.3409 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45415500 1838.6389 10350.5341 6854.7772 96.5237 -81518.2872 652.6203 0.0000 0.0000 24462.7713 -37262.4217 310.8761 -61725.1930 -37086.1781 310.3460 218.3676 238.5402 349963.0351 3.4913 3.9297 PRESSURE: 45416000 84.1994 173.564 -573.964 173.564 -65.5465 -96.2757 -573.964 -96.2757 492.453 GPRESSURE: 45416000 -18.0875 177.881 -468.742 33.4278 53.7856 -91.7801 -410.442 -203.898 542.979 PRESSAVG: 45416000 -55.4863 33.0632 35.2898 33.0632 26.0987 36.0166 35.2898 36.0166 4.47079 GPRESSAVG: 45416000 -53.7961 32.6771 37.8656 31.3542 26.6243 36.1226 34.6976 34.173 4.85878 TIMING: 45416000 CPU: 65137.3, 0.00978009/step Wall: 65137.3, 0.00978009/step, 12.4533 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45416000 1951.6736 10375.2809 6904.1356 96.7098 -81473.5483 794.6833 0.0000 0.0000 24186.4918 -37164.5733 307.3651 -61351.0651 -36987.3546 309.3991 170.3688 192.8924 349810.5749 -8.3056 -7.4376 PRESSURE: 45416500 23.7067 28.1025 -53.9498 28.1025 -55.3705 -53.2528 -53.9498 -53.2528 521.771 GPRESSURE: 45416500 -30.0359 -213.728 -15.5803 -2.13173 93.9082 -199.005 36.3136 -102.893 442.784 PRESSAVG: 45416500 -2.98724 17.2108 -12.0583 17.2108 -3.21316 12.6924 -12.0583 12.6924 8.25785 GPRESSAVG: 45416500 -2.33672 16.6098 -10.4575 17.7051 -4.27426 13.0329 -10.1924 14.8639 8.56969 TIMING: 45416500 CPU: 65142.2, 0.00969152/step Wall: 65142.2, 0.00969151/step, 12.3392 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45416500 1912.8462 10337.9800 6833.4704 94.4643 -81504.9554 767.3731 0.0000 0.0000 24543.8532 -37014.9682 311.9065 -61558.8214 -36832.9154 309.7143 163.3689 168.8853 349798.4572 0.6858 0.6529 LDB: ============= START OF LOAD BALANCING ============== 65148.3 LDB: ============== END OF LOAD BALANCING =============== 65148.3 LDB: =============== DONE WITH MIGRATION ================ 65148.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65148.6 LDB: Largest compute 2528 load 0.041890 is 12.7% of average load 0.330155 LDB: Average compute 0.012427 is 3.8% of average load 0.330155 LDB: TIME 65148.6 LOAD: AVG 0.330155 MAX 0.358341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65148.6 LOAD: AVG 0.330155 MAX 0.358341 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65148.6 LOAD: AVG 0.330155 MAX 0.34948 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65148.7 LDB: =============== DONE WITH MIGRATION ================ 65148.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45417000 62.9772 -131.129 -92.4491 -131.129 -354.529 55.9922 -92.4491 55.9922 -20.6555 GPRESSURE: 45417000 -17.7805 13.1907 -68.036 56.6879 -313.517 89.6708 -210.291 -2.74894 49.217 PRESSAVG: 45417000 73.5071 27.5906 62.8407 27.5906 -22.3657 -28.5905 62.8407 -28.5905 10.2988 GPRESSAVG: 45417000 72.3286 27.4853 61.2603 26.5945 -23.3951 -27.628 62.9111 -26.6893 10.8487 TIMING: 45417000 CPU: 65147, 0.00971205/step Wall: 65147, 0.00971205/step, 12.364 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45417000 1850.3595 10443.0267 6903.5853 94.4761 -80997.9646 321.7721 0.0000 0.0000 24405.1370 -36979.6079 310.1437 -61384.7449 -36789.1155 310.9266 -104.0689 -94.0268 351554.4630 20.4801 19.9274 PRESSURE: 45417500 -549.681 288.314 -1.65271 288.314 705.359 106.462 -1.65271 106.462 208.516 GPRESSURE: 45417500 -280.243 301.197 36.8425 204.988 650.014 206.892 -40.6537 -54.8114 77.6966 PRESSAVG: 45417500 38.1451 45.0148 42.7563 45.0148 -18.8369 21.3441 42.7563 21.3441 -2.2227 GPRESSAVG: 45417500 38.6453 44.0825 42.9292 47.3209 -18.8395 21.1718 43.1943 21.2415 -3.11799 TIMING: 45417500 CPU: 65151.9, 0.00970037/step Wall: 65151.9, 0.00970038/step, 12.3478 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45417500 1923.0712 10452.1228 6943.0264 95.6327 -81348.5703 722.3951 0.0000 0.0000 24177.7245 -37034.5975 307.2537 -61212.3220 -36859.8021 310.1619 121.3979 149.1557 350955.8670 5.6952 5.5626 PRESSURE: 45418000 -39.4438 146.125 -29.1372 146.125 -71.2726 24.6393 -29.1372 24.6393 -129.187 GPRESSURE: 45418000 -89.9094 -53.4563 -29.6294 -54.2732 -6.77078 177.817 13.3722 25.3963 -59.3453 PRESSAVG: 45418000 13.98 34.9443 18.3477 34.9443 -74.2486 43.0149 18.3477 43.0149 20.4607 GPRESSAVG: 45418000 11.5965 34.3857 16.5717 35.467 -72.8017 43.9458 18.3064 42.2482 19.7336 TIMING: 45418000 CPU: 65156.7, 0.00964902/step Wall: 65156.7, 0.00964902/step, 12.2811 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45418000 1881.1663 10314.6219 6946.9698 94.8639 -81194.8871 474.7063 0.0000 0.0000 24411.3981 -37071.1608 310.2232 -61482.5588 -36893.7726 310.3276 -79.9679 -52.0085 351517.2958 -13.2693 -13.8239 PRESSURE: 45418500 -105.35 -129.735 63.2867 -129.735 394.411 35.7978 63.2867 35.7978 -99.1343 GPRESSURE: 45418500 13.25 -136.64 107.256 26.7193 417.207 41.205 49.228 25.0081 -226.73 PRESSAVG: 45418500 -36.7904 -14.9917 22.5174 -14.9917 -2.05467 -13.6222 22.5174 -13.6222 -6.8727 GPRESSAVG: 45418500 -37.2083 -15.1213 22.4779 -15.0723 -3.11268 -13.1794 21.9443 -15.1332 -6.80761 TIMING: 45418500 CPU: 65161.5, 0.00955798/step Wall: 65161.5, 0.00955798/step, 12.1639 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45418500 1921.9851 10438.5958 6928.9474 92.4677 -81374.4110 729.3208 0.0000 0.0000 24334.2975 -36928.7967 309.2434 -61263.0942 -36749.0662 310.4792 63.3091 67.9088 350770.3366 -15.2393 -15.7095 LDB: ============= START OF LOAD BALANCING ============== 65163.7 LDB: ============== END OF LOAD BALANCING =============== 65163.7 LDB: =============== DONE WITH MIGRATION ================ 65163.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65164.1 LDB: Largest compute 91 load 0.042390 is 12.9% of average load 0.328717 LDB: Average compute 0.012422 is 3.8% of average load 0.328717 LDB: TIME 65164.1 LOAD: AVG 0.328717 MAX 0.356193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65164.1 LOAD: AVG 0.328717 MAX 0.356193 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65164.1 LOAD: AVG 0.328717 MAX 0.347837 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65164.1 LDB: =============== DONE WITH MIGRATION ================ 65164.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45419000 -243.765 -430.191 -357.844 -430.191 -329.547 99.9307 -357.844 99.9307 -105.9 GPRESSURE: 45419000 -258.688 -473.758 -367.006 -389.722 -392.776 -30.9496 -225.512 171.123 17.9805 PRESSAVG: 45419000 9.15693 44.2665 -79.0626 44.2665 -15.3424 17.0505 -79.0626 17.0505 -41.8947 GPRESSAVG: 45419000 9.80066 43.9966 -78.744 43.3607 -16.3446 17.3972 -77.7534 16.0793 -39.5044 TIMING: 45419000 CPU: 65166.3, 0.00958563/step Wall: 65166.3, 0.00958563/step, 12.1977 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45419000 1951.8282 10454.3646 6892.8960 74.9088 -81345.9588 616.5556 0.0000 0.0000 24460.5646 -36894.8411 310.8480 -61355.4057 -36718.5697 310.1407 -226.4041 -211.1613 351225.7401 -16.0267 -15.3495 PRESSURE: 45419500 221.248 -256.912 261.593 -256.912 133.969 -175.835 261.593 -175.835 -111.121 GPRESSURE: 45419500 128.491 -467.882 96.0921 -213.951 253.185 -200.417 374.551 -326.044 -48.3696 PRESSAVG: 45419500 -16.632 55.2312 -28.2671 55.2312 -65.8749 36.011 -28.2671 36.011 -4.57084 GPRESSAVG: 45419500 -15.6763 55.072 -28.9278 56.2891 -65.995 36.0894 -27.9143 37.5276 -4.55731 TIMING: 45419500 CPU: 65171.1, 0.0096548/step Wall: 65171.1, 0.00965479/step, 12.2844 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45419500 1967.2255 10548.5080 6963.7069 84.4461 -81339.5966 610.0770 0.0000 0.0000 24423.5514 -36742.0818 310.3777 -61165.6332 -36562.9791 310.8581 81.3651 111.1023 352041.9858 -29.0259 -28.7429 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 448.434 43.9368 111.623 43.9368 -109.69 145.809 111.623 145.809 459.714 GPRESSURE: 45420000 573.263 12.2208 209.477 -21.9081 -100.986 227.937 258.029 64.4271 404.805 PRESSAVG: 45420000 1.51069 33.6651 -27.9958 33.6651 -14.1905 -18.0649 -27.9958 -18.0649 7.24415 GPRESSAVG: 45420000 2.62366 34.9809 -28.8393 33.4848 -13.0171 -17.3398 -26.1037 -21.2481 6.55088 TIMING: 45420000 CPU: 65176, 0.0097364/step Wall: 65176, 0.0097364/step, 12.3869 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45420000 1930.2359 10609.4543 6902.0675 86.3313 -81470.6042 659.0091 0.0000 0.0000 24525.5074 -36757.9988 311.6733 -61283.5062 -36588.4851 311.8632 266.1528 292.3607 350073.5955 -1.8119 -1.2808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45420000 LDB: ============= START OF LOAD BALANCING ============== 65179.1 LDB: ============== END OF LOAD BALANCING =============== 65179.1 LDB: =============== DONE WITH MIGRATION ================ 65179.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65179.5 LDB: Largest compute 132 load 0.044779 is 13.6% of average load 0.329372 LDB: Average compute 0.012447 is 3.8% of average load 0.329372 LDB: TIME 65179.5 LOAD: AVG 0.329372 MAX 0.364018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65179.5 LOAD: AVG 0.329372 MAX 0.364018 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65179.5 LOAD: AVG 0.329372 MAX 0.348973 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65179.5 LDB: =============== DONE WITH MIGRATION ================ 65179.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45420500 -673.97 -243.086 -268.571 -243.086 -509.356 2.9802 -268.571 2.9802 211.256 GPRESSURE: 45420500 -593.783 -201.64 -334.747 -98.6537 -562.234 -45.0237 -155.667 89.489 224.627 PRESSAVG: 45420500 -12.1643 1.45596 1.57033 1.45596 7.69165 0.522412 1.57033 0.522412 8.3895 GPRESSAVG: 45420500 -11.4873 2.16688 4.05738 1.78187 8.17126 -0.826198 1.31987 2.08369 8.34293 TIMING: 45420500 CPU: 65180.8, 0.00967433/step Wall: 65180.8, 0.00967433/step, 12.3066 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45420500 1964.5528 10520.2305 6871.2194 90.3064 -81193.6052 541.7774 0.0000 0.0000 24448.1688 -36757.3498 310.6905 -61205.5187 -36589.4516 312.1147 -324.0233 -310.4635 350892.0669 1.3056 1.6756 PRESSURE: 45421000 230.202 -77.3197 62.8093 -77.3197 -27.281 -340.572 62.8093 -340.572 45.9945 GPRESSURE: 45421000 203.949 -24.8864 -0.439986 -296.787 -65.3088 -336.431 40.0736 -372.352 123.579 PRESSAVG: 45421000 -35.0646 -5.28865 29.3857 -5.28865 24.502 29.8597 29.3857 29.8597 -11.2247 GPRESSAVG: 45421000 -36.3774 -7.06925 29.852 -6.45891 22.9057 30.3181 28.7619 29.5199 -8.57943 TIMING: 45421000 CPU: 65185.7, 0.00971646/step Wall: 65185.7, 0.00971646/step, 12.3588 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45421000 1887.9437 10431.1309 6873.6075 74.5756 -81266.8169 442.2171 0.0000 0.0000 24369.9146 -37187.4276 309.6960 -61557.3422 -37016.3915 310.4041 82.9717 87.4066 349781.4169 -7.2625 -7.3504 PRESSURE: 45421500 -579.306 -119.06 167.848 -119.06 167.558 -409.078 167.848 -409.078 -137.967 GPRESSURE: 45421500 -607.494 -36.5808 209.344 -71.797 181.292 -516.651 -104.097 -222.322 -40.6788 PRESSAVG: 45421500 -15.7849 -38.5694 41.5097 -38.5694 -5.19661 28.0271 41.5097 28.0271 25.1428 GPRESSAVG: 45421500 -16.5065 -37.9755 41.7864 -37.0727 -5.60792 27.0111 43.7552 28.9754 24.5424 TIMING: 45421500 CPU: 65190.5, 0.00972366/step Wall: 65190.5, 0.00972366/step, 12.3666 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45421500 1898.1084 10309.2495 6812.5702 96.5700 -81361.1582 429.0134 0.0000 0.0000 24621.6654 -37193.9812 312.8953 -61815.6467 -37010.7467 308.9453 -183.2382 -155.6268 350376.3243 1.3871 0.8093 LDB: ============= START OF LOAD BALANCING ============== 65194.7 LDB: ============== END OF LOAD BALANCING =============== 65194.7 LDB: =============== DONE WITH MIGRATION ================ 65194.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65195.1 LDB: Largest compute 132 load 0.046767 is 14.2% of average load 0.329784 LDB: Average compute 0.012446 is 3.8% of average load 0.329784 LDB: TIME 65195.1 LOAD: AVG 0.329784 MAX 0.361385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65195.1 LOAD: AVG 0.329784 MAX 0.361385 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65195.1 LOAD: AVG 0.329784 MAX 0.348991 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65195.1 LDB: =============== DONE WITH MIGRATION ================ 65195.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45422000 -256.536 144.832 372.571 144.832 506.018 137.305 372.571 137.305 417.128 GPRESSURE: 45422000 -30.9058 184.468 269.111 104.732 474.647 62.155 246.303 125.178 279.288 PRESSAVG: 45422000 67.893 6.96654 78.7876 6.96654 -59.2682 25.6338 78.7876 25.6338 27.5863 GPRESSAVG: 45422000 69.4916 8.30531 78.249 5.90402 -60.2528 23.6934 77.9186 23.874 27.1741 TIMING: 45422000 CPU: 65195.4, 0.00976865/step Wall: 65195.4, 0.00976865/step, 12.4225 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45422000 1951.4435 10490.8925 6924.0234 84.2610 -81310.0959 479.5221 0.0000 0.0000 24483.3613 -36896.5921 311.1377 -61379.9533 -36711.1892 310.4269 222.2033 241.0098 347729.2277 12.0704 12.1376 PRESSURE: 45422500 342.281 389.013 -13.6483 389.013 725.95 197.483 -13.6483 197.483 -28.5427 GPRESSURE: 45422500 252.263 336.799 108.468 259.509 675.24 173.407 -193.883 -2.67024 105.296 PRESSAVG: 45422500 33.9385 39.8783 64.5251 39.8783 -16.1356 0.341138 64.5251 0.341138 17.4655 GPRESSAVG: 45422500 35.4962 38.679 63.9163 39.8669 -16.2985 -1.07728 62.4936 0.0958395 17.0251 TIMING: 45422500 CPU: 65200.3, 0.00974765/step Wall: 65200.3, 0.00974765/step, 12.3944 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45422500 1912.3268 10467.9699 6887.2216 93.8575 -81510.7144 692.4858 0.0000 0.0000 24696.6652 -36760.1877 313.8484 -61456.8528 -36583.2202 311.6391 346.5627 344.2663 350103.0202 11.7561 12.0742 PRESSURE: 45423000 146.736 -55.6167 80.0299 -55.6167 -141.942 146.97 80.0299 146.97 -190.794 GPRESSURE: 45423000 82.2619 -57.5776 -7.30757 45.3308 -73.744 201.911 89.7524 265.217 -123.167 PRESSAVG: 45423000 -24.4743 -26.219 35.4563 -26.219 -22.8882 -9.58703 35.4563 -9.58703 -18.1545 GPRESSAVG: 45423000 -24.9758 -26.2409 35.4324 -25.7162 -23.1573 -8.84375 35.5024 -9.4192 -18.8608 TIMING: 45423000 CPU: 65205.2, 0.00971444/step Wall: 65205.2, 0.00971444/step, 12.3508 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45423000 1889.3473 10440.2008 6901.6067 103.1784 -80980.7183 270.4825 0.0000 0.0000 24512.0179 -36863.8847 311.5019 -61375.9026 -36677.0200 310.6085 -61.9999 -38.2165 350656.6265 -21.8390 -22.3313 LDB: ============= START OF LOAD BALANCING ============== 65210.3 LDB: ============== END OF LOAD BALANCING =============== 65210.3 LDB: =============== DONE WITH MIGRATION ================ 65210.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65210.7 LDB: Largest compute 132 load 0.047237 is 14.3% of average load 0.330135 LDB: Average compute 0.012479 is 3.8% of average load 0.330135 LDB: TIME 65210.7 LOAD: AVG 0.330135 MAX 0.360399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65210.7 LOAD: AVG 0.330135 MAX 0.360399 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65210.7 LOAD: AVG 0.330135 MAX 0.349495 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65210.7 LDB: =============== DONE WITH MIGRATION ================ 65210.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45423500 -109.409 170.432 270.221 170.432 525.623 67.3652 270.221 67.3652 176.027 GPRESSURE: 45423500 58.3998 163.857 219.317 279.137 478.186 93.0358 407.185 -37.3867 116.386 PRESSAVG: 45423500 -40.7534 12.9247 -30.5743 12.9247 -21.3094 57.3853 -30.5743 57.3853 7.10052 GPRESSAVG: 45423500 -38.6561 13.0885 -32.8581 14.3091 -21.4285 59.7017 -31.0697 55.2191 6.20712 TIMING: 45423500 CPU: 65210.1, 0.00978168/step Wall: 65210.1, 0.00978168/step, 12.435 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45423500 1898.4944 10587.8984 6917.6364 93.5110 -81428.3630 717.3544 0.0000 0.0000 24443.6060 -36769.8625 310.6325 -61213.4685 -36590.8750 311.0630 197.4136 217.6574 350643.0452 -18.3208 -17.9592 PRESSURE: 45424000 -344.279 -64.4962 248.887 -64.4962 -185.326 39.4382 248.887 39.4382 215.836 GPRESSURE: 45424000 -310.086 -95.4974 24.6664 -139.395 -194.788 81.0251 225.688 241.617 222.994 PRESSAVG: 45424000 84.0604 42.7244 26.5412 42.7244 -3.78813 36.7706 26.5412 36.7706 9.21668 GPRESSAVG: 45424000 83.6226 40.0892 27.1837 43.253 -4.22846 36.8513 27.532 34.1556 8.77066 TIMING: 45424000 CPU: 65214.9, 0.00961799/step Wall: 65214.9, 0.00961799/step, 12.2255 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45424000 1909.9714 10379.4239 6913.6746 93.6277 -81678.3796 774.0284 0.0000 0.0000 24436.3944 -37171.2591 310.5409 -61607.6535 -36990.0316 311.3566 -104.5895 -93.9600 350363.6326 29.8297 29.3883 PRESSURE: 45424500 317.221 -185.094 -164.413 -185.094 -120.549 -3.09436 -164.413 -3.09436 -179.85 GPRESSURE: 45424500 361.346 -56.7713 -161.465 -144.783 -14.814 -76.957 -71.2356 40.7216 -243.45 PRESSAVG: 45424500 7.78535 -27.3162 21.7049 -27.3162 8.95875 -49.5913 21.7049 -49.5913 -6.84243 GPRESSAVG: 45424500 6.39297 -25.0199 23.2479 -30.1584 8.37015 -49.3378 21.1974 -48.9117 -5.95806 TIMING: 45424500 CPU: 65219.7, 0.00963482/step Wall: 65219.7, 0.00963481/step, 12.2456 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45424500 1895.3962 10275.5633 6863.8805 95.7168 -81605.8175 461.9145 0.0000 0.0000 24535.1341 -37478.2120 311.7957 -62013.3461 -37295.0539 308.4812 5.6074 34.3605 348425.4440 3.3006 2.9350 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 132 load 0.045471 is 13.7% of average load 0.331803 LDB: Average compute 0.012459 is 3.8% of average load 0.331803 LDB: TIME 65226.1 LOAD: AVG 0.331803 MAX 0.362803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65226.1 LOAD: AVG 0.331803 MAX 0.362803 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65226.1 LOAD: AVG 0.331803 MAX 0.351361 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65226.1 LDB: =============== DONE WITH MIGRATION ================ 65226.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45425000 WRITING COORDINATES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45425000 714.658 268.198 338.409 268.198 143.161 19.8058 338.409 19.8058 246.367 GPRESSURE: 45425000 661.053 82.227 247.483 362.814 140.831 -6.17157 301.274 8.94793 308.155 PRESSAVG: 45425000 8.59631 14.5332 35.4718 14.5332 -8.48036 -4.49048 35.4718 -4.49048 -22.5507 GPRESSAVG: 45425000 7.44064 12.7908 36.4749 14.2277 -7.53183 -5.45973 36.6376 -3.11678 -22.6025 TIMING: 45425000 CPU: 65224.5, 0.00973925/step Wall: 65224.5, 0.00973925/step, 12.377 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45425000 1867.1887 10510.8396 6899.7973 92.8694 -81710.0055 788.5061 0.0000 0.0000 24301.1700 -37249.6343 308.8224 -61550.8043 -37070.8877 308.0275 368.0621 370.0130 349346.5281 -7.4782 -7.5646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45425000 PRESSURE: 45425500 192.074 -127.914 150.395 -127.914 15.9002 -124.195 150.395 -124.195 369.064 GPRESSURE: 45425500 349.695 -122.66 143.637 -160.112 76.3122 -210.026 84.336 -180.894 301.857 PRESSAVG: 45425500 27.6504 28.9099 12.2849 28.9099 -32.2 -25.7322 12.2849 -25.7322 6.99924 GPRESSAVG: 45425500 28.1457 29.2867 12.2395 29.5654 -33.6464 -25.9241 12.0984 -24.8741 6.49715 TIMING: 45425500 CPU: 65229.4, 0.00966083/step Wall: 65229.4, 0.00966083/step, 12.276 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45425500 1889.8838 10478.3993 6834.4882 90.6948 -81189.9821 594.6954 0.0000 0.0000 24220.2644 -37081.5562 307.7943 -61301.8206 -36902.2564 308.6941 192.3462 242.6215 351854.9416 0.8165 0.3321 PRESSURE: 45426000 -593.945 312.238 182.943 312.238 -133.648 -176.638 182.943 -176.638 -150.277 GPRESSURE: 45426000 -576.486 380.833 213.689 336.732 -103.902 -99.2013 121.831 -97.5125 -113.51 PRESSAVG: 45426000 -5.30366 7.48882 -47.4116 7.48882 28.3461 -8.26931 -47.4116 -8.26931 23.3552 GPRESSAVG: 45426000 -6.4354 7.49774 -46.7684 7.47013 29.1565 -7.70743 -48.1248 -8.07426 23.5182 TIMING: 45426000 CPU: 65234.2, 0.0097316/step Wall: 65234.2, 0.0097316/step, 12.3645 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45426000 1859.7882 10373.9914 6889.0073 94.4327 -81392.8052 765.3384 0.0000 0.0000 24277.4898 -37132.7574 308.5215 -61410.2472 -36954.1338 309.7151 -292.6235 -264.6327 351561.7097 15.4659 15.4131 PRESSURE: 45426500 506.793 -41.8787 87.709 -41.8787 -153.71 112.625 87.709 112.625 59.469 GPRESSURE: 45426500 602.397 -168.854 -12.5318 -91.6942 -210.974 216.547 50.7321 -108.288 62.431 PRESSAVG: 45426500 14.0109 -9.34985 70.3241 -9.34985 -21.3406 -19.216 70.3241 -19.216 10.5476 GPRESSAVG: 45426500 14.8968 -9.52288 70.4322 -9.6142 -20.6207 -18.5348 70.4539 -20.2546 9.6917 TIMING: 45426500 CPU: 65239.1, 0.00972779/step Wall: 65239.1, 0.00972779/step, 12.3583 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45426500 1915.4691 10542.0852 6870.3549 94.9887 -81329.8752 675.4767 0.0000 0.0000 24411.2355 -36820.2651 310.2212 -61231.5006 -36640.1946 309.6987 137.5173 151.2849 349759.1491 1.0727 1.3226 LDB: ============= START OF LOAD BALANCING ============== 65241.3 LDB: ============== END OF LOAD BALANCING =============== 65241.3 LDB: =============== DONE WITH MIGRATION ================ 65241.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65241.7 LDB: Largest compute 132 load 0.042957 is 13.0% of average load 0.329528 LDB: Average compute 0.012455 is 3.8% of average load 0.329528 LDB: TIME 65241.7 LOAD: AVG 0.329528 MAX 0.35477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65241.7 LOAD: AVG 0.329528 MAX 0.35477 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65241.7 LOAD: AVG 0.329528 MAX 0.348795 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65241.7 LDB: =============== DONE WITH MIGRATION ================ 65241.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45427000 314.047 31.5504 118.42 31.5504 186.981 184.34 118.42 184.34 283.31 GPRESSURE: 45427000 353.928 96.334 205.369 101.02 253.566 67.897 133.103 407.004 264.862 PRESSAVG: 45427000 -42.2944 -53.9356 31.6708 -53.9356 60.0204 47.983 31.6708 47.983 35.2155 GPRESSAVG: 45427000 -42.0814 -52.6088 30.3971 -54.7409 60.053 46.67 31.9183 48.4843 34.5126 TIMING: 45427000 CPU: 65244, 0.00973025/step Wall: 65244, 0.00973025/step, 12.3601 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45427000 1900.3348 10432.0347 6873.8518 89.2639 -81738.6431 923.3978 0.0000 0.0000 24580.9554 -36938.8048 312.3780 -61519.7601 -36760.6706 310.6420 261.4460 290.7852 350324.0957 17.6472 17.4947 PRESSURE: 45427500 -112.578 -178.611 87.4687 -178.611 260.062 14.0924 87.4687 14.0924 155.592 GPRESSURE: 45427500 29.9951 -93.9293 112.137 -81.5908 258.034 26.9691 134.858 27.5149 153.639 PRESSAVG: 45427500 42.9838 -1.66565 -0.0674762 -1.66565 -14.3687 46.0433 -0.0674762 46.0433 10.736 GPRESSAVG: 45427500 44.5839 -2.41866 1.69549 -2.00391 -14.4744 47.8173 0.112608 47.0154 11.1412 TIMING: 45427500 CPU: 65248.8, 0.00961411/step Wall: 65248.8, 0.00961411/step, 12.2113 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45427500 1919.9613 10448.8383 6973.5999 87.2463 -81567.0067 768.4914 0.0000 0.0000 24400.0213 -36968.8482 310.0786 -61368.8695 -36788.7814 310.5407 101.0254 147.2229 350077.8033 13.1170 13.7502 PRESSURE: 45428000 81.2808 91.3376 -112.577 91.3376 -570.191 -106.282 -112.577 -106.282 -449.786 GPRESSURE: 45428000 32.3608 23.5134 -59.9727 207.434 -434.106 -51.0526 -88.7816 306.06 -474.807 PRESSAVG: 45428000 43.104 27.7255 19.6896 27.7255 -7.85968 -46.5929 19.6896 -46.5929 -0.0553419 GPRESSAVG: 45428000 42.4433 28.0825 19.7488 26.2594 -7.54799 -47.7326 17.5468 -45.9015 0.953597 TIMING: 45428000 CPU: 65253.6, 0.00969295/step Wall: 65253.6, 0.00969295/step, 12.3101 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45428000 1965.1341 10447.3834 6861.0702 88.3832 -81630.8000 805.4935 0.0000 0.0000 24229.5360 -37233.7996 307.9121 -61463.3357 -37061.0230 309.2565 -312.8988 -292.1840 348794.5992 11.7296 11.9496 LDB: ============= START OF LOAD BALANCING ============== 65256.8 LDB: ============== END OF LOAD BALANCING =============== 65256.8 LDB: =============== DONE WITH MIGRATION ================ 65256.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65257.2 LDB: Largest compute 132 load 0.043206 is 13.0% of average load 0.331229 LDB: Average compute 0.012450 is 3.8% of average load 0.331229 LDB: TIME 65257.2 LOAD: AVG 0.331229 MAX 0.36202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65257.2 LOAD: AVG 0.331229 MAX 0.36202 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65257.2 LOAD: AVG 0.331229 MAX 0.350865 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65257.2 LDB: =============== DONE WITH MIGRATION ================ 65257.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45428500 -390.596 -50.1347 152.999 -50.1347 -200.903 -28.189 152.999 -28.189 -310.141 GPRESSURE: 45428500 -385.64 15.0793 63.2287 8.69272 -210.64 -66.7643 147.133 17.0487 -250.821 PRESSAVG: 45428500 -10.1504 30.7475 15.5083 30.7475 -45.1665 -15.4173 15.5083 -15.4173 -25.6342 GPRESSAVG: 45428500 -9.43671 30.3137 13.5636 32.4436 -45.7264 -13.9468 17.5642 -16.076 -25.7056 TIMING: 45428500 CPU: 65258.5, 0.00975978/step Wall: 65258.5, 0.00975978/step, 12.3936 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45428500 1977.3286 10618.3799 6873.5887 100.8754 -81437.1443 635.8490 0.0000 0.0000 24397.9860 -36833.1366 310.0528 -61231.1227 -36664.6750 309.6825 -300.5466 -282.3667 349976.0672 -26.9837 -26.9563 PRESSURE: 45429000 297.094 -63.551 6.23333 -63.551 36.8702 158.188 6.23333 158.188 127.657 GPRESSURE: 45429000 421.315 -1.25774 126.013 -317.519 47.5293 324.137 91.9147 8.77348 111.208 PRESSAVG: 45429000 -32.906 -11.561 42.624 -11.561 -33.886 3.02473 42.624 3.02473 -0.187861 GPRESSAVG: 45429000 -32.901 -11.045 42.8898 -10.6674 -32.1606 3.87283 43.7211 2.12985 -0.99909 TIMING: 45429000 CPU: 65263.3, 0.00967797/step Wall: 65263.3, 0.00967797/step, 12.2883 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45429000 1930.9647 10453.5711 6944.4760 91.3507 -81571.2438 693.3911 0.0000 0.0000 24621.7251 -36835.7651 312.8961 -61457.4902 -36659.9958 311.0012 153.8735 193.3509 348768.5822 -22.3266 -22.0202 PRESSURE: 45429500 -459.323 298.078 -416.563 298.078 269.23 324.039 -416.563 324.039 -457.145 GPRESSURE: 45429500 -454.148 291.938 -372.466 304.179 291.783 226.397 -238.924 448.572 -362.858 PRESSAVG: 45429500 9.41947 15.8789 9.93099 15.8789 32.7972 1.94886 9.93099 1.94886 -16.931 GPRESSAVG: 45429500 9.05126 15.536 9.78477 15.5098 30.2586 3.20828 9.82081 0.80546 -15.6361 TIMING: 45429500 CPU: 65268.2, 0.00969282/step Wall: 65268.2, 0.00969282/step, 12.3058 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45429500 1833.9512 10496.4738 6917.8543 84.1030 -81453.4199 534.0329 0.0000 0.0000 24495.9608 -37091.0439 311.2979 -61587.0047 -36910.0171 310.2025 -215.7462 -175.0742 349375.6793 8.4285 7.8913 LDB: ============= START OF LOAD BALANCING ============== 65272.3 LDB: ============== END OF LOAD BALANCING =============== 65272.3 LDB: =============== DONE WITH MIGRATION ================ 65272.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65272.7 LDB: Largest compute 98 load 0.044286 is 13.5% of average load 0.328532 LDB: Average compute 0.012452 is 3.8% of average load 0.328532 LDB: TIME 65272.7 LOAD: AVG 0.328532 MAX 0.361431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65272.7 LOAD: AVG 0.328532 MAX 0.361431 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65272.7 LOAD: AVG 0.328532 MAX 0.34784 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65272.7 LDB: =============== DONE WITH MIGRATION ================ 65272.7 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 83.2438 70.3 45.7844 70.3 33.6238 -70.7714 45.7844 -70.7714 -145.039 GPRESSURE: 45430000 20.5212 37.8396 22.22 -59.6399 20.9207 -188.978 86.6419 -45.7885 -95.9364 PRESSAVG: 45430000 64.9835 3.33415 -27.674 3.33415 -60.9402 -36.5354 -27.674 -36.5354 -11.9561 GPRESSAVG: 45430000 65.3625 3.35062 -26.4002 2.7781 -60.768 -37.343 -28.5985 -34.7037 -12.3493 TIMING: 45430000 CPU: 65273, 0.00970296/step Wall: 65273, 0.00970296/step, 12.3174 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45430000 1887.1746 10574.3803 6887.9792 99.4468 -81461.3438 689.5338 0.0000 0.0000 24410.0805 -36912.7484 310.2065 -61322.8290 -36732.8596 309.6258 -9.3905 -18.1648 350081.6463 -2.6376 -2.5849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45430000 PRESSURE: 45430500 -52.1013 -164.009 150.596 -164.009 407.338 132.904 150.596 132.904 5.49011 GPRESSURE: 45430500 56.6815 -253.284 106.697 16.4647 423.071 264.289 179.488 62.8668 -48.721 PRESSAVG: 45430500 -11.8848 14.6123 -33.7117 14.6123 1.07121 -14.6813 -33.7117 -14.6813 5.83082 GPRESSAVG: 45430500 -10.6872 13.106 -34.9085 17.3057 0.873985 -11.5706 -34.405 -15.9773 6.16373 TIMING: 45430500 CPU: 65277.9, 0.00974231/step Wall: 65277.9, 0.00974231/step, 12.366 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45430500 1958.8333 10462.2910 6855.4581 73.8307 -81302.3743 595.7657 0.0000 0.0000 24322.2161 -37033.9794 309.0899 -61356.1954 -36856.2943 310.0860 120.2421 143.6771 349046.3032 -1.6609 -1.2165 PRESSURE: 45431000 159.232 -138.499 91.161 -138.499 -545.97 -501.532 91.161 -501.532 -73.7918 GPRESSURE: 45431000 165.315 -249.826 50.9391 121.942 -479.597 -395.389 179.401 -427.066 -24.1841 PRESSAVG: 45431000 -39.8615 4.4332 -38.2877 4.4332 26.1191 -68.6973 -38.2877 -68.6973 -6.73508 GPRESSAVG: 45431000 -39.4997 5.05597 -35.5928 2.32311 25.5987 -69.3232 -38.2176 -67.5683 -6.43401 TIMING: 45431000 CPU: 65282.8, 0.00981646/step Wall: 65282.8, 0.00981646/step, 12.4587 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45431000 1912.8808 10329.4818 6863.7943 107.2252 -81556.2128 713.6790 0.0000 0.0000 24315.3270 -37313.8246 309.0023 -61629.1516 -37145.9628 308.9507 -153.5101 -112.8222 350015.8974 -6.8258 -6.7783 LDB: ============= START OF LOAD BALANCING ============== 65287.9 LDB: ============== END OF LOAD BALANCING =============== 65287.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65287.9 LDB: ============= START OF LOAD BALANCING ============== 65288.3 LDB: Largest compute 98 load 0.044085 is 13.4% of average load 0.329932 LDB: Average compute 0.012458 is 3.8% of average load 0.329932 LDB: TIME 65288.3 LOAD: AVG 0.329932 MAX 0.351393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65288.3 LOAD: AVG 0.329932 MAX 0.351393 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65288.3 LOAD: AVG 0.329932 MAX 0.349107 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65288.3 LDB: =============== DONE WITH MIGRATION ================ 65288.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45431500 -26.6608 89.0816 301.651 89.0816 -116.95 364.243 301.651 364.243 -204.326 GPRESSURE: 45431500 -46.5723 170.23 231.169 275.326 -54.4659 309.907 266.168 346.799 -155.129 PRESSAVG: 45431500 3.25274 48.1932 3.7114 48.1932 -24.9367 8.08487 3.7114 8.08487 -0.465384 GPRESSAVG: 45431500 1.77966 45.818 4.36884 49.0531 -23.2368 5.51204 4.33928 7.97668 -1.82862 TIMING: 45431500 CPU: 65287.7, 0.00972072/step Wall: 65287.7, 0.00972072/step, 12.3359 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45431500 1927.6977 10446.6732 6875.6192 86.5329 -81100.1285 429.1669 0.0000 0.0000 24207.6669 -37126.7717 307.6342 -61334.4386 -36945.9798 309.6212 -115.9791 -85.3889 349573.7531 -7.3831 -7.7619 PRESSURE: 45432000 -396.849 -411.144 -61.5829 -411.144 -744.76 -78.8724 -61.5829 -78.8724 -224.152 GPRESSURE: 45432000 -299.641 -237.359 -127.231 -273.802 -707.615 -75.5624 -226.102 16.0144 -277.484 PRESSAVG: 45432000 -77.2625 50.3457 20.588 50.3457 70.2444 26.8483 20.588 26.8483 8.87305 GPRESSAVG: 45432000 -74.6703 51.414 21.4051 48.5823 72.0566 26.393 19.341 27.2921 9.44418 TIMING: 45432000 CPU: 65292.5, 0.00971361/step Wall: 65292.5, 0.00971361/step, 12.3255 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45432000 1950.2041 10414.8536 6858.3298 82.5323 -81330.1385 627.2044 0.0000 0.0000 24556.1119 -36840.9025 312.0623 -61397.0143 -36659.4259 310.1769 -455.2537 -428.2464 350397.4751 0.6183 2.2768 PRESSURE: 45432500 -281.731 191.193 200.123 191.193 1.40733 249.352 200.123 249.352 516.22 GPRESSURE: 45432500 -111.576 89.5357 280.062 155.024 -156.31 210.398 62.8801 140.465 546.445 PRESSAVG: 45432500 -23.8056 44.2078 -58.0665 44.2078 26.0212 12.4725 -58.0665 12.4725 7.25471 GPRESSAVG: 45432500 -24.2742 43.2225 -58.2988 45.2119 25.9078 13.4449 -58.7004 12.5502 8.37381 TIMING: 45432500 CPU: 65297.4, 0.00971738/step Wall: 65297.4, 0.00971738/step, 12.3289 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45432500 1893.4843 10522.8031 6918.3055 97.1344 -81196.2840 633.2885 0.0000 0.0000 24358.3919 -36772.8763 309.5496 -61131.2682 -36597.5304 311.4966 78.6321 92.8526 351103.7814 3.1567 3.3358 LDB: ============= START OF LOAD BALANCING ============== 65303.5 LDB: ============== END OF LOAD BALANCING =============== 65303.5 LDB: =============== DONE WITH MIGRATION ================ 65303.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65303.9 LDB: Largest compute 98 load 0.043902 is 13.3% of average load 0.330143 LDB: Average compute 0.012463 is 3.8% of average load 0.330143 LDB: TIME 65303.9 LOAD: AVG 0.330143 MAX 0.354059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65303.9 LOAD: AVG 0.330143 MAX 0.354059 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65303.9 LOAD: AVG 0.330143 MAX 0.348378 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65303.9 LDB: =============== DONE WITH MIGRATION ================ 65303.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45433000 35.3218 -13.9428 -253.551 -13.9428 181.793 -41.0516 -253.551 -41.0516 277.68 GPRESSURE: 45433000 91.6789 -16.6814 -216.556 -99.1909 121.582 45.9942 -210.788 -64.5767 250.584 PRESSAVG: 45433000 43.7593 18.6119 -44.0531 18.6119 -2.43376 20.2014 -44.0531 20.2014 -9.24037 GPRESSAVG: 45433000 43.8947 21.0313 -42.6852 18.5337 -0.839652 19.4267 -46.3574 19.6574 -9.94347 TIMING: 45433000 CPU: 65302.3, 0.00983908/step Wall: 65302.3, 0.00983908/step, 12.482 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45433000 1914.2394 10512.3080 6868.6824 106.3172 -81507.8645 674.9321 0.0000 0.0000 24629.9870 -36801.3984 313.0011 -61431.3854 -36632.7841 311.3762 164.9315 154.6152 349767.5983 10.6951 11.0372 PRESSURE: 45433500 -131.458 81.7298 -182.02 81.7298 131.195 104.03 -182.02 104.03 -516.839 GPRESSURE: 45433500 -129.246 194.785 -306.171 156.862 120.668 266.263 -50.2006 115.626 -442.546 PRESSAVG: 45433500 6.19053 43.1548 41.8695 43.1548 7.11764 35.4401 41.8695 35.4401 1.06438 GPRESSAVG: 45433500 6.128 43.3985 40.3524 41.8344 6.08192 36.2208 41.4525 33.9383 2.08359 TIMING: 45433500 CPU: 65307.2, 0.00971797/step Wall: 65307.2, 0.00971797/step, 12.327 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45433500 1961.0163 10547.7760 6892.4750 88.1675 -81077.1999 251.5774 0.0000 0.0000 24436.7164 -36899.4714 310.5450 -61336.1878 -36722.5162 311.5724 -172.3677 -150.3747 349897.1279 4.7908 4.7645 PRESSURE: 45434000 -47.0753 -345.327 -244.865 -345.327 -24.1292 103.765 -244.865 103.765 -16.249 GPRESSURE: 45434000 -85.2045 -304.582 -268.043 -317.516 -20.2195 167.484 -242.138 26.6969 46.5405 PRESSAVG: 45434000 11.5 -7.26204 -84.6872 -7.26204 -21.3984 52.8567 -84.6872 52.8567 -37.8098 GPRESSAVG: 45434000 11.7123 -8.80437 -84.0453 -5.91912 -20.4313 51.892 -86.0882 55.724 -37.2612 TIMING: 45434000 CPU: 65312, 0.00972282/step Wall: 65312, 0.00972282/step, 12.3318 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45434000 1925.5643 10341.2018 6930.3533 91.3789 -81535.6272 664.2500 0.0000 0.0000 24481.7803 -37101.0987 311.1176 -61582.8790 -36916.3639 310.2824 -29.1511 -19.6278 349778.2277 -15.9028 -15.3267 PRESSURE: 45434500 -71.9285 173.094 228.186 173.094 -454.512 24.5265 228.186 24.5265 466.1 GPRESSURE: 45434500 76.6352 128.511 311.73 164.835 -307.356 161.517 190.339 61.1821 246.828 PRESSAVG: 45434500 49.8973 8.0484 -25.4311 8.0484 -12.938 32.3749 -25.4311 32.3749 37.6221 GPRESSAVG: 45434500 51.3451 7.1515 -27.0955 7.40356 -11.5524 31.665 -25.4648 30.2784 37.8501 TIMING: 45434500 CPU: 65316.9, 0.00972298/step Wall: 65316.9, 0.00972298/step, 12.3306 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45434500 1910.4736 10453.2542 6889.8820 95.7641 -81724.7920 662.5971 0.0000 0.0000 24294.6096 -37418.2114 308.7391 -61712.8209 -37250.8796 309.7208 -20.1133 5.3690 350595.6418 24.8605 25.8810 LDB: ============= START OF LOAD BALANCING ============== 65319.1 LDB: ============== END OF LOAD BALANCING =============== 65319.1 LDB: =============== DONE WITH MIGRATION ================ 65319.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65319.5 LDB: Largest compute 132 load 0.043860 is 13.3% of average load 0.329410 LDB: Average compute 0.012457 is 3.8% of average load 0.329410 LDB: TIME 65319.5 LOAD: AVG 0.32941 MAX 0.354149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65319.5 LOAD: AVG 0.32941 MAX 0.354149 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65319.5 LOAD: AVG 0.32941 MAX 0.347696 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65319.5 LDB: =============== DONE WITH MIGRATION ================ 65319.5 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 -106.566 275.171 146.571 275.171 30.6578 -71.0238 146.571 -71.0238 419.358 GPRESSURE: 45435000 -19.9614 265.795 71.1199 70.969 88.1923 -129.325 23.0405 -196.294 362.403 PRESSAVG: 45435000 -33.6849 -33.3296 -33.8639 -33.3296 36.4972 3.19383 -33.8639 3.19383 3.44195 GPRESSAVG: 45435000 -35.2777 -29.9943 -35.7909 -35.7706 37.6516 3.02718 -33.9867 4.6957 3.59271 TIMING: 45435000 CPU: 65321.8, 0.00981731/step Wall: 65321.8, 0.00981731/step, 12.4489 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45435000 1851.7308 10469.8714 6845.2905 84.4846 -81655.1491 755.9782 0.0000 0.0000 24354.6219 -37293.1716 309.5017 -61647.7935 -37108.9692 308.6102 114.4831 143.5448 350478.1000 2.0848 1.9889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45435000 PRESSURE: 45435500 498.7 82.5075 -358.72 82.5075 -539.277 71.7791 -358.72 71.7791 -134.599 GPRESSURE: 45435500 356.706 65.2755 -444.419 77.6299 -385.611 79.7425 -295.618 264.035 -101.327 PRESSAVG: 45435500 -49.5095 61.7346 -17.558 61.7346 19.7937 21.9791 -17.558 21.9791 -16.5701 GPRESSAVG: 45435500 -49.7267 59.8923 -16.1057 63.7054 19.9689 23.5947 -17.5271 22.5697 -16.6664 TIMING: 45435500 CPU: 65326.6, 0.00965473/step Wall: 65326.6, 0.00965473/step, 12.2414 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45435500 1953.5206 10395.6930 6893.8299 94.8990 -81339.4419 506.4545 0.0000 0.0000 24223.7167 -37271.3282 307.8381 -61495.0450 -37091.5442 308.5596 -58.3920 -43.4105 351116.8490 -15.4286 -15.4747 PRESSURE: 45436000 67.3269 -147.847 -127.717 -147.847 -489.926 496.559 -127.717 496.559 -49.2421 GPRESSURE: 45436000 11.0316 -54.5552 -32.4927 -136.229 -342.533 481.67 -216.973 301.23 -66.1264 PRESSAVG: 45436000 -3.11383 0.345032 -78.0598 0.345032 -19.0229 7.19526 -78.0598 7.19526 -8.76195 GPRESSAVG: 45436000 -3.7147 2.04072 -78.9249 0.579689 -17.0742 5.90164 -76.9704 6.51588 -8.64665 TIMING: 45436000 CPU: 65331.5, 0.00973069/step Wall: 65331.5, 0.00973069/step, 12.3364 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45436000 1948.1223 10472.6816 6909.1110 94.5745 -81492.2502 583.6842 0.0000 0.0000 24374.3689 -37109.7078 309.7527 -61484.0766 -36933.6149 309.4838 -157.2804 -132.5426 349785.1063 -10.2996 -9.8118 LDB: ============= START OF LOAD BALANCING ============== 65334.7 LDB: ============== END OF LOAD BALANCING =============== 65334.7 LDB: =============== DONE WITH MIGRATION ================ 65334.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65335 LDB: Largest compute 140 load 0.043479 is 13.1% of average load 0.331708 LDB: Average compute 0.012502 is 3.8% of average load 0.331708 LDB: TIME 65335 LOAD: AVG 0.331708 MAX 0.352175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65335 LOAD: AVG 0.331708 MAX 0.352175 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65335 LOAD: AVG 0.331708 MAX 0.350212 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65335 LDB: =============== DONE WITH MIGRATION ================ 65335 Info: useSync: 1 useProxySync: 0 PRESSURE: 45436500 211.593 -268.716 480.659 -268.716 518.634 74.3696 480.659 74.3696 521.304 GPRESSURE: 45436500 330.749 -346.826 470.226 -157.423 557.255 4.02262 502.24 31.8204 485.241 PRESSAVG: 45436500 32.6397 -30.3648 -53.3959 -30.3648 0.450962 7.15275 -53.3959 7.15275 21.5832 GPRESSAVG: 45436500 32.5255 -30.176 -52.3877 -29.0733 0.180289 8.95143 -54.4381 6.16464 21.6343 TIMING: 45436500 CPU: 65336.3, 0.00967634/step Wall: 65336.3, 0.00967634/step, 12.2661 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45436500 1902.6952 10518.9661 6866.5359 107.3105 -81438.4566 548.0384 0.0000 0.0000 24645.5018 -36849.4087 313.1982 -61494.9105 -36670.4606 310.5660 417.1770 457.7484 349380.3146 18.2246 18.1134 PRESSURE: 45437000 -172.687 -236.639 94.8513 -236.639 60.6385 131.779 94.8513 131.779 -542.077 GPRESSURE: 45437000 0.0100655 -386.117 119.203 -184.23 -44.8659 54.2933 103.957 182.306 -571.054 PRESSAVG: 45437000 10.6518 -16.759 29.6612 -16.759 19.1006 52.7944 29.6612 52.7944 16.3884 GPRESSAVG: 45437000 8.16465 -16.8207 28.7797 -16.153 18.8002 54.1852 27.9347 54.9955 15.1435 TIMING: 45437000 CPU: 65341.2, 0.00962521/step Wall: 65341.2, 0.00962521/step, 12.2 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45437000 1941.1969 10508.8395 6881.5108 75.5647 -81591.6897 598.4175 0.0000 0.0000 24538.8398 -37047.3206 311.8428 -61586.1604 -36869.1508 311.3239 -218.0419 -205.3031 350068.9293 15.3803 14.0361 PRESSURE: 45437500 190.788 411.404 -132.168 411.404 369.065 127.064 -132.168 127.064 76.288 GPRESSURE: 45437500 209.558 188.786 -111.84 470.325 446.536 82.2556 -194.198 78.602 117.292 PRESSAVG: 45437500 -8.76264 -50.0137 12.3359 -50.0137 37.7317 20.2079 12.3359 20.2079 -17.191 GPRESSAVG: 45437500 -8.49138 -50.3523 11.2392 -49.2417 36.1784 18.7482 12.0792 20.0498 -17.6051 TIMING: 45437500 CPU: 65346, 0.00971278/step Wall: 65346, 0.00971278/step, 12.3096 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45437500 1881.7247 10410.8989 6911.8780 93.8297 -81584.5084 688.6691 0.0000 0.0000 24572.7639 -37024.7440 312.2739 -61597.5079 -36847.7069 309.9955 212.0467 257.7956 351167.1776 3.9260 3.3607 LDB: ============= START OF LOAD BALANCING ============== 65350.1 LDB: ============== END OF LOAD BALANCING =============== 65350.1 LDB: =============== DONE WITH MIGRATION ================ 65350.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65350.5 LDB: Largest compute 143 load 0.043358 is 13.2% of average load 0.329303 LDB: Average compute 0.012445 is 3.8% of average load 0.329303 LDB: TIME 65350.5 LOAD: AVG 0.329303 MAX 0.351813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65350.5 LOAD: AVG 0.329303 MAX 0.351813 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65350.5 LOAD: AVG 0.329303 MAX 0.347477 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65350.5 LDB: =============== DONE WITH MIGRATION ================ 65350.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45438000 -403.397 -242.345 -195.151 -242.345 182.587 234.737 -195.151 234.737 175.754 GPRESSURE: 45438000 -240.241 -192.927 -211.599 -182.452 56.8383 258.286 -85.7992 378.999 148.037 PRESSAVG: 45438000 28.105 -8.83941 3.23484 -8.83941 22.7019 85.575 3.23484 85.575 23.3048 GPRESSAVG: 45438000 28.0622 -7.80664 3.28918 -8.15636 22.9228 85.6053 4.54291 87.4478 22.8808 TIMING: 45438000 CPU: 65350.9, 0.00968647/step Wall: 65350.9, 0.00968647/step, 12.2749 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45438000 1898.8362 10534.4360 6904.5098 88.2438 -81366.2976 564.4816 0.0000 0.0000 24491.0941 -36884.6961 311.2360 -61375.7902 -36699.2179 310.7016 -15.0187 -11.7885 351145.8020 24.7039 24.6219 PRESSURE: 45438500 -222.226 233.51 35.2931 233.51 -62.2496 134.589 35.2931 134.589 238.225 GPRESSURE: 45438500 -168.426 199.745 111.076 256.041 -7.90929 119.965 -15.1349 68.8456 219.326 PRESSAVG: 45438500 0.0584397 -35.3815 19.0959 -35.3815 -23.4819 35.0127 19.0959 35.0127 -13.5264 GPRESSAVG: 45438500 1.30619 -36.7082 19.3559 -35.3447 -24.8388 33.4091 20.7382 32.5067 -13.0305 TIMING: 45438500 CPU: 65355.7, 0.00960798/step Wall: 65355.7, 0.00960798/step, 12.1741 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45438500 1877.4536 10351.8810 6958.7254 100.8576 -81227.2893 707.2915 0.0000 0.0000 24312.4992 -36918.5810 308.9664 -61231.0802 -36745.3019 310.4765 -15.4169 14.3303 352195.1442 -12.3166 -12.1877 PRESSURE: 45439000 -311.019 89.0425 165.842 89.0425 -45.6591 -70.3091 165.842 -70.3091 -363.12 GPRESSURE: 45439000 -361.787 31.5382 223.075 -118.628 28.4881 -144.846 -34.7914 -61.7654 -352.861 PRESSAVG: 45439000 -7.52234 37.3584 22.2092 37.3584 -0.130897 -26.0297 22.2092 -26.0297 21.6225 GPRESSAVG: 45439000 -9.34245 38.417 23.4815 37.0904 0.148586 -27.3968 19.6426 -26.2813 20.974 TIMING: 45439000 CPU: 65360.5, 0.00971533/step Wall: 65360.5, 0.00971533/step, 12.3088 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45439000 1925.6587 10458.9455 6955.3033 87.8941 -81584.4482 547.3859 0.0000 0.0000 24342.6503 -37266.6106 309.3496 -61609.2608 -37094.9055 309.5448 -239.9327 -228.7199 351731.9667 4.6564 3.9267 LDB: ============= START OF LOAD BALANCING ============== 65365.6 LDB: ============== END OF LOAD BALANCING =============== 65365.6 LDB: =============== DONE WITH MIGRATION ================ 65365.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65366 LDB: Largest compute 2548 load 0.041573 is 12.6% of average load 0.329963 LDB: Average compute 0.012441 is 3.8% of average load 0.329963 LDB: TIME 65366 LOAD: AVG 0.329963 MAX 0.355652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65366 LOAD: AVG 0.329963 MAX 0.355652 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65366 LOAD: AVG 0.329963 MAX 0.349067 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65366 LDB: =============== DONE WITH MIGRATION ================ 65366 Info: useSync: 1 useProxySync: 0 PRESSURE: 45439500 -278.254 -37.9603 -118.455 -37.9603 -149.161 -313.649 -118.455 -313.649 436.869 GPRESSURE: 45439500 -230.68 98.1175 -98.5925 -117.879 -124.446 -363.577 -199.221 -251.125 486.697 PRESSAVG: 45439500 -32.9194 -29.2696 -28.6273 -29.2696 19.9545 58.9779 -28.6273 58.9779 8.9211 GPRESSAVG: 45439500 -31.5414 -30.3824 -28.6324 -28.2037 19.9304 58.5561 -29.0721 57.8555 7.5276 TIMING: 45439500 CPU: 65365.4, 0.00969095/step Wall: 65365.4, 0.00969095/step, 12.2765 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45439500 1905.3075 10439.0326 6944.5893 94.8219 -81273.5490 467.7572 0.0000 0.0000 24449.3655 -36972.6749 310.7057 -61422.0404 -36798.0006 309.7128 3.1512 43.8569 350037.0086 -1.3479 -1.3611 PRESSURE: 45440000 35.9923 19.0845 -291.971 19.0845 415.102 32.967 -291.971 32.967 237.306 GPRESSURE: 45440000 85.35 -62.3805 -87.7424 35.1841 351.467 127.027 -166.755 23.0399 321.2 PRESSAVG: 45440000 36.0215 -58.2649 -4.01387 -58.2649 -70.6495 53.5041 -4.01387 53.5041 27.064 GPRESSAVG: 45440000 35.4611 -59.3437 -6.22584 -58.0791 -70.2772 54.7735 -3.13022 53.0972 26.7429 TIMING: 45440000 CPU: 65370.1, 0.00956593/step Wall: 65370.1, 0.00956593/step, 12.1168 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45440000 1876.3258 10410.7650 6932.9735 98.9375 -81301.5146 733.5766 0.0000 0.0000 24575.4500 -36673.4862 312.3080 -61248.9362 -36496.1103 310.2277 229.4666 252.6726 350706.1579 -2.5213 -2.6910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45440000 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: 45440500 61.7166 -212.325 -419.166 -212.325 -215.579 -227.778 -419.166 -227.778 309.106 GPRESSURE: 45440500 147.113 -35.6985 -309.962 -254.621 -100.446 -280.565 -336.927 -236.581 190.592 PRESSAVG: 45440500 -5.26038 -41.551 -16.529 -41.551 8.18144 -24.7341 -16.529 -24.7341 18.8401 GPRESSAVG: 45440500 -5.1614 -38.903 -16.8866 -42.8222 7.36168 -23.7572 -18.8964 -25.8903 18.2979 TIMING: 45440500 CPU: 65375, 0.00966007/step Wall: 65375, 0.00966007/step, 12.2348 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45440500 1878.9950 10531.3363 6955.7387 95.8765 -81269.7037 550.0942 0.0000 0.0000 24389.3234 -36868.3396 309.9427 -61257.6630 -36698.6494 310.9671 51.7480 79.0863 350549.6965 7.2537 6.8327 LDB: ============= START OF LOAD BALANCING ============== 65381 LDB: ============== END OF LOAD BALANCING =============== 65381 LDB: =============== DONE WITH MIGRATION ================ 65381 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65381.4 LDB: Largest compute 2548 load 0.043434 is 13.3% of average load 0.327333 LDB: Average compute 0.012392 is 3.8% of average load 0.327333 LDB: TIME 65381.4 LOAD: AVG 0.327333 MAX 0.352346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65381.4 LOAD: AVG 0.327333 MAX 0.352346 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65381.4 LOAD: AVG 0.327333 MAX 0.346151 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65381.4 LDB: =============== DONE WITH MIGRATION ================ 65381.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45441000 419.728 7.4475 -159.771 7.4475 -150.171 138.501 -159.771 138.501 549.191 GPRESSURE: 45441000 319.999 60.4659 -121.372 -151.054 -23.3601 34.1247 -202.235 185.442 557.205 PRESSAVG: 45441000 -63.5899 -4.37115 16.6373 -4.37115 -7.94709 -9.17965 16.6373 -9.17965 -0.674921 GPRESSAVG: 45441000 -61.3738 -5.42175 18.05 -3.806 -6.0518 -9.64927 17.0609 -10.0875 -2.79073 TIMING: 45441000 CPU: 65379.8, 0.00970277/step Wall: 65379.8, 0.00970277/step, 12.2875 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45441000 1824.5236 10464.0993 6917.0935 94.2594 -81544.8529 831.8769 0.0000 0.0000 24528.4600 -36884.5402 311.7109 -61413.0002 -36706.8739 310.3451 272.9163 284.6148 350973.6538 -24.0706 -23.4054 PRESSURE: 45441500 -382.003 44.9987 67.551 44.9987 -552.568 -56.302 67.551 -56.302 -177.907 GPRESSURE: 45441500 -286.218 55.9256 60.6844 90.5382 -511.788 -7.76433 224.483 6.82474 -237.292 PRESSAVG: 45441500 -22.2998 8.81479 -5.27806 8.81479 25.9416 7.52894 -5.27806 7.52894 0.649491 GPRESSAVG: 45441500 -22.6031 9.32395 -3.97 10.0264 26.3849 7.20628 -5.49206 6.07859 -0.13369 TIMING: 45441500 CPU: 65384.7, 0.00969206/step Wall: 65384.7, 0.00969206/step, 12.2726 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45441500 1897.8539 10408.7169 6963.1467 96.8396 -81286.3939 532.0841 0.0000 0.0000 24434.9030 -36952.8497 310.5219 -61387.7527 -36774.4541 310.7890 -370.8259 -345.0994 351359.2899 1.4304 1.2160 PRESSURE: 45442000 170.008 -175.395 -305.961 -175.395 377.968 -86.8912 -305.961 -86.8912 -147.779 GPRESSURE: 45442000 321.021 -245.813 -304.942 -91.3032 416.759 -122.872 -232.185 -135.578 -280.007 PRESSAVG: 45442000 2.53431 -60.9308 78.4091 -60.9308 -15.9945 4.84302 78.4091 4.84302 4.82785 GPRESSAVG: 45442000 1.41428 -62.4905 75.4525 -61.612 -16.1149 4.9231 79.2966 5.25806 5.54316 TIMING: 45442000 CPU: 65389.5, 0.0096949/step Wall: 65389.5, 0.0096949/step, 12.2748 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45442000 1898.1931 10479.6010 6950.8919 89.3418 -81258.0634 638.4442 0.0000 0.0000 24610.2071 -36591.3842 312.7497 -61201.5914 -36420.7555 311.2320 133.3991 152.5910 351132.5791 -2.8774 -3.0525 PRESSURE: 45442500 -207.449 -52.3757 -116.767 -52.3757 -151.014 114.537 -116.767 114.537 17.5632 GPRESSURE: 45442500 -159.923 -25.2045 -274.081 3.22243 -145.994 -22.0894 -23.2281 -92.0556 4.12565 PRESSAVG: 45442500 33.143 5.89275 55.3783 5.89275 28.9281 -57.0538 55.3783 -57.0538 4.82906 GPRESSAVG: 45442500 33.5148 6.95841 55.5759 1.81084 30.1278 -59.297 52.7877 -57.7626 3.46127 TIMING: 45442500 CPU: 65394.4, 0.00972618/step Wall: 65394.4, 0.00972618/step, 12.3131 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45442500 1913.6818 10391.9580 6926.5083 88.4590 -81460.2834 600.5849 0.0000 0.0000 24448.3462 -37090.7452 310.6928 -61539.0914 -36910.6126 311.2774 -113.6333 -100.5970 349683.3189 22.3001 22.3679 LDB: ============= START OF LOAD BALANCING ============== 65396.6 LDB: ============== END OF LOAD BALANCING =============== 65396.6 LDB: =============== DONE WITH MIGRATION ================ 65396.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65397 LDB: Largest compute 2547 load 0.044448 is 13.4% of average load 0.331265 LDB: Average compute 0.012454 is 3.8% of average load 0.331265 LDB: TIME 65397 LOAD: AVG 0.331265 MAX 0.362175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65397 LOAD: AVG 0.331265 MAX 0.362175 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65397 LOAD: AVG 0.331265 MAX 0.350615 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65397 LDB: =============== DONE WITH MIGRATION ================ 65397 Info: useSync: 1 useProxySync: 0 PRESSURE: 45443000 -61.5575 -188.39 228.598 -188.39 436.757 82.6185 228.598 82.6185 415.014 GPRESSURE: 45443000 -80.2707 11.1453 208.574 -245.42 580.539 155.932 191.771 -29.4212 314.445 PRESSAVG: 45443000 -51.4371 -10.23 13.2302 -10.23 -1.36631 -0.322202 13.2302 -0.322202 0.15679 GPRESSAVG: 45443000 -54.312 -11.3055 12.9808 -9.46878 -2.56098 0.303036 14.7901 -0.553441 0.394768 TIMING: 45443000 CPU: 65399.3, 0.00978925/step Wall: 65399.3, 0.00978925/step, 12.3916 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45443000 1892.4214 10408.8545 6916.8540 84.6351 -81443.6625 736.8724 0.0000 0.0000 24405.3981 -36998.6271 310.1470 -61404.0252 -36826.6133 309.8743 263.4046 271.5714 350783.5566 -17.5489 -18.8261 PRESSURE: 45443500 -281.652 -33.0484 -350.748 -33.0484 -238.212 -2.00575 -350.748 -2.00575 360.852 GPRESSURE: 45443500 -192.759 -89.1385 -222.302 -89.3008 -213.178 -137.151 -298.684 38.8681 341.539 PRESSAVG: 45443500 -58.0462 -47.1404 32.8814 -47.1404 30.5085 74.3815 32.8814 74.3815 21.8324 GPRESSAVG: 45443500 -55.7859 -46.4124 33.8462 -48.4274 29.4164 72.1428 33.1833 75.545 22.3672 TIMING: 45443500 CPU: 65404.1, 0.00969884/step Wall: 65404.1, 0.00969884/step, 12.2758 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45443500 1919.7279 10382.1463 6882.1522 91.8695 -81135.8441 517.0794 0.0000 0.0000 24561.5175 -36781.3513 312.1310 -61342.8688 -36600.0783 311.1173 -53.0040 -21.4659 351265.5653 -1.9018 -1.3341 PRESSURE: 45444000 210.194 -434.369 185.042 -434.369 170.266 -132.912 185.042 -132.912 185.332 GPRESSURE: 45444000 131.408 -342.445 -28.0478 -399.352 175.491 -145.846 103.038 -52.9259 280.983 PRESSAVG: 45444000 49.6641 -26.217 -4.07587 -26.217 -6.02816 -29.0546 -4.07587 -29.0546 17.1891 GPRESSAVG: 45444000 50.5666 -25.1476 -5.20597 -23.924 -6.52488 -30.5666 -4.87238 -29.128 17.1068 TIMING: 45444000 CPU: 65408.9, 0.0096401/step Wall: 65408.9, 0.0096401/step, 12.2001 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45444000 1956.5469 10464.1241 6911.1997 94.8037 -81474.1665 752.3757 0.0000 0.0000 24599.9334 -36695.1829 312.6192 -61295.1163 -36509.6217 312.2613 188.5971 195.9606 349602.2655 20.2750 20.3828 LDB: ============= START OF LOAD BALANCING ============== 65412.1 LDB: ============== END OF LOAD BALANCING =============== 65412.1 LDB: =============== DONE WITH MIGRATION ================ 65412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65412.5 LDB: Largest compute 2548 load 0.046733 is 14.2% of average load 0.329405 LDB: Average compute 0.012416 is 3.8% of average load 0.329405 LDB: TIME 65412.5 LOAD: AVG 0.329405 MAX 0.354336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65412.5 LOAD: AVG 0.329405 MAX 0.354336 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65412.5 LOAD: AVG 0.329405 MAX 0.348995 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65412.5 LDB: =============== DONE WITH MIGRATION ================ 65412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45444500 -148.749 -122.113 -114.39 -122.113 -326.176 -21.7951 -114.39 -21.7951 -608.815 GPRESSURE: 45444500 -33.0828 -327.388 -1.11984 -131.579 -208.841 -115.488 43.8484 -23.9601 -746.922 PRESSAVG: 45444500 -15.1693 -66.8258 -7.28624 -66.8258 -15.3155 -49.7848 -7.28624 -49.7848 3.49109 GPRESSAVG: 45444500 -15.5019 -67.2657 -5.77972 -67.2535 -13.64 -49.9793 -6.84482 -49.8718 2.28765 TIMING: 45444500 CPU: 65413.8, 0.00973709/step Wall: 65413.8, 0.00973709/step, 12.3215 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45444500 1924.9070 10386.6862 6923.0391 90.3356 -81304.4430 511.7701 0.0000 0.0000 24440.6282 -37027.0769 310.5947 -61467.7051 -36855.3583 310.6395 -361.2468 -329.6153 351578.5788 -8.9979 -8.9514 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 -516.123 -51.2805 223.871 -51.2805 -790.742 197.188 223.871 197.188 -262.429 GPRESSURE: 45445000 -459.728 103.128 231.306 -148.51 -727.968 255.541 180.953 51.635 -352.156 PRESSAVG: 45445000 -44.3896 -37.1265 -45.3083 -37.1265 11.5552 -14.126 -45.3083 -14.126 -33.8502 GPRESSAVG: 45445000 -44.9615 -34.7361 -44.4959 -35.5149 10.9916 -14.7131 -44.0494 -13.7393 -34.354 TIMING: 45445000 CPU: 65418.7, 0.00978854/step Wall: 65418.7, 0.00978854/step, 12.3852 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45445000 2019.1430 10371.0054 6976.4591 87.3652 -81040.8685 472.3654 0.0000 0.0000 24318.6680 -36795.8623 309.0448 -61114.5303 -36613.1700 310.8960 -523.0979 -513.2841 352078.1241 -22.2282 -22.7746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45445000 PRESSURE: 45445500 108.504 -150.689 367.578 -150.689 258.119 74.7167 367.578 74.7167 221.776 GPRESSURE: 45445500 151.164 -357.24 294.328 46.7251 304.272 6.72517 329.633 83.6706 181.998 PRESSAVG: 45445500 28.0329 20.6498 -22.562 20.6498 -24.8664 35.7677 -22.562 35.7677 -10.7274 GPRESSAVG: 45445500 28.0325 22.0378 -24.1638 19.1551 -24.1264 37.0692 -22.5173 35.1764 -10.8189 TIMING: 45445500 CPU: 65423.5, 0.00963666/step Wall: 65423.5, 0.00963666/step, 12.1917 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45445500 1885.1310 10459.8083 6939.4175 88.9879 -81649.1628 821.9790 0.0000 0.0000 24490.5550 -36963.2840 311.2292 -61453.8391 -36780.9724 310.6641 196.1330 212.4781 351293.2889 -2.5203 -2.3043 LDB: ============= START OF LOAD BALANCING ============== 65427.6 LDB: ============== END OF LOAD BALANCING =============== 65427.6 LDB: =============== DONE WITH MIGRATION ================ 65427.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65428 LDB: Largest compute 2523 load 0.042626 is 12.9% of average load 0.329575 LDB: Average compute 0.012424 is 3.8% of average load 0.329575 LDB: TIME 65428 LOAD: AVG 0.329575 MAX 0.354999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65428 LOAD: AVG 0.329575 MAX 0.354999 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65428 LOAD: AVG 0.329575 MAX 0.348979 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65428 LDB: =============== DONE WITH MIGRATION ================ 65428 Info: useSync: 1 useProxySync: 0 PRESSURE: 45446000 11.2794 41.3978 -107.659 41.3978 -245.861 -87.4011 -107.659 -87.4011 74.4438 GPRESSURE: 45446000 -10.0218 -134.364 -112.509 13.6712 -227.107 -61.3598 -159.94 -64.4484 147.111 PRESSAVG: 45446000 -31.4263 14.1164 13.859 14.1164 -20.2672 34.4931 13.859 34.4931 -14.8214 GPRESSAVG: 45446000 -31.7251 14.1544 15.2051 14.0684 -19.8332 35.7717 14.9489 34.074 -14.7953 TIMING: 45446000 CPU: 65428.3, 0.0095884/step Wall: 65428.3, 0.0095884/step, 12.1293 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45446000 1935.8427 10531.4084 6923.9880 84.4772 -81270.0655 583.2320 0.0000 0.0000 24462.9899 -36748.1273 310.8789 -61211.1172 -36570.1415 310.8603 -53.3792 -30.0060 350386.0380 -22.1716 -22.1179 PRESSURE: 45446500 -309.262 218.998 -99.3864 218.998 372.541 -77.1141 -99.3864 -77.1141 203.48 GPRESSURE: 45446500 -252.133 123.009 -32.9324 148.517 345.004 -127.229 -48.4916 -139.466 251.435 PRESSAVG: 45446500 42.5871 -30.5979 11.6485 -30.5979 -25.8649 30.2751 11.6485 30.2751 1.02798 GPRESSAVG: 45446500 42.2658 -30.9514 11.6217 -30.521 -25.4908 31.4285 13.0684 31.7853 1.34308 TIMING: 45446500 CPU: 65433.1, 0.00964843/step Wall: 65433.1, 0.00964843/step, 12.2039 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45446500 1882.5880 10406.3713 6937.3920 94.0599 -81176.8100 554.8354 0.0000 0.0000 24576.5570 -36725.0064 312.3221 -61301.5634 -36552.4944 310.8074 88.9193 114.7689 351480.7159 5.9167 6.0394 PRESSURE: 45447000 -143.567 -274.869 17.7592 -274.869 -443.599 72.491 17.7592 72.491 -315.731 GPRESSURE: 45447000 -161.088 -194.292 50.1032 -257.26 -332.049 -35.8901 63.5113 171.742 -405.445 PRESSAVG: 45447000 0.362172 7.12199 -33.2053 7.12199 -6.60527 24.3696 -33.2053 24.3696 5.22524 GPRESSAVG: 45447000 -0.739403 8.90161 -35.0951 8.40299 -6.99804 23.9583 -31.9514 24.7594 5.65051 TIMING: 45447000 CPU: 65437.9, 0.00956611/step Wall: 65437.9, 0.00956611/step, 12.0985 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45447000 1915.2683 10582.3009 6940.5205 82.8656 -81150.5896 441.8610 0.0000 0.0000 24603.6934 -36584.0800 312.6669 -61187.7734 -36399.2147 311.4228 -300.9657 -299.5273 352365.9433 -0.3393 -0.6956 LDB: ============= START OF LOAD BALANCING ============== 65443 LDB: ============== END OF LOAD BALANCING =============== 65443 LDB: =============== DONE WITH MIGRATION ================ 65443 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65443.4 LDB: Largest compute 2548 load 0.044211 is 13.4% of average load 0.329776 LDB: Average compute 0.012418 is 3.8% of average load 0.329776 LDB: TIME 65443.4 LOAD: AVG 0.329776 MAX 0.35292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65443.4 LOAD: AVG 0.329776 MAX 0.35292 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65443.4 LOAD: AVG 0.329776 MAX 0.349068 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65443.4 LDB: =============== DONE WITH MIGRATION ================ 65443.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45447500 405.513 -138.14 -207.163 -138.14 10.5424 -144.671 -207.163 -144.671 -332.938 GPRESSURE: 45447500 345.026 -42.1499 -67.9188 19.7353 -1.16982 -266.977 -97.4589 -445.531 -194.065 PRESSAVG: 45447500 -24.7465 -47.3648 17.9138 -47.3648 -4.79675 -60.3435 17.9138 -60.3435 8.40599 GPRESSAVG: 45447500 -25.7018 -47.4438 18.0031 -45.2621 -3.71922 -61.5673 18.924 -58.3018 8.53998 TIMING: 45447500 CPU: 65442.8, 0.00970399/step Wall: 65442.8, 0.00970399/step, 12.2715 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45447500 1885.1958 10393.3762 6954.0031 92.8546 -81189.0470 545.3030 0.0000 0.0000 24620.1539 -36698.1603 312.8761 -61318.3143 -36512.5272 311.2186 27.7058 49.9301 351100.8072 -7.0457 -6.9603 PRESSURE: 45448000 -141.153 -409.04 -197.981 -409.04 243.178 19.897 -197.981 19.897 -241.632 GPRESSURE: 45448000 -137.509 -447.23 -253.561 -237.654 298.019 -107.925 -274.996 29.6599 -185.253 PRESSAVG: 45448000 -6.48899 -64.4455 -46.4181 -64.4455 16.0335 -1.38756 -46.4181 -1.38756 -15.7417 GPRESSAVG: 45448000 -6.39196 -65.2178 -47.189 -65.5816 14.569 -0.830669 -46.1583 -0.578834 -16.609 TIMING: 45448000 CPU: 65447.6, 0.00971723/step Wall: 65447.6, 0.00971723/step, 12.2869 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45448000 1896.4187 10478.4100 6921.9098 82.9990 -81251.3536 448.9184 0.0000 0.0000 24250.6020 -37172.0956 308.1798 -61422.6977 -36986.5116 310.3440 -46.5356 -8.2477 351204.1225 -2.0657 -2.8107 PRESSURE: 45448500 333.374 120.934 451.239 120.934 556.125 13.9826 451.239 13.9826 -173.66 GPRESSURE: 45448500 416.538 87.9121 443.446 88.5177 575.211 75.3333 334.797 -107.598 -257.354 PRESSAVG: 45448500 -11.8209 -45.3756 -61.5731 -45.3756 -19.4591 -54.4346 -61.5731 -54.4346 -12.7888 GPRESSAVG: 45448500 -11.9104 -44.1697 -62.8138 -45.0682 -19.1079 -52.8662 -60.7178 -54.0318 -14.0023 TIMING: 45448500 CPU: 65452.5, 0.00964837/step Wall: 65452.5, 0.00964837/step, 12.1985 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45448500 1906.5369 10450.5750 6916.9237 75.7558 -81652.7314 812.8779 0.0000 0.0000 24307.5835 -37182.4787 308.9039 -61490.0622 -37007.5040 309.0521 238.6128 244.7982 349802.3480 -14.6896 -15.0069 LDB: ============= START OF LOAD BALANCING ============== 65458.5 LDB: ============== END OF LOAD BALANCING =============== 65458.5 LDB: =============== DONE WITH MIGRATION ================ 65458.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65458.9 LDB: Largest compute 2547 load 0.045446 is 13.7% of average load 0.330687 LDB: Average compute 0.012454 is 3.8% of average load 0.330687 LDB: TIME 65458.9 LOAD: AVG 0.330687 MAX 0.358487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65458.9 LOAD: AVG 0.330687 MAX 0.358487 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65458.9 LOAD: AVG 0.330687 MAX 0.35035 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65458.9 LDB: =============== DONE WITH MIGRATION ================ 65458.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45449000 655.808 -68.9134 -96.7458 -68.9134 570.238 89.4834 -96.7458 89.4834 316.757 GPRESSURE: 45449000 598.494 -46.5651 -27.981 11.3023 742.807 66.0916 -96.1432 -43.3803 181.789 PRESSAVG: 45449000 73.1697 35.4222 -11.8842 35.4222 -71.1314 21.3671 -11.8842 21.3671 -4.28973 GPRESSAVG: 45449000 73.2366 34.4626 -14.1139 33.7242 -72.5016 21.8056 -13.3611 21.6094 -4.29632 TIMING: 45449000 CPU: 65457.3, 0.00976357/step Wall: 65457.3, 0.00976357/step, 12.3428 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45449000 1923.2890 10507.0545 6900.2534 105.4205 -81694.2677 763.9795 0.0000 0.0000 24345.7592 -37148.5117 309.3891 -61494.2709 -36977.5908 309.6341 514.2674 507.6965 349226.2050 -0.7505 -1.1871 PRESSURE: 45449500 -472.622 54.8794 -96.635 54.8794 -66.2597 29.4867 -96.635 29.4867 253.733 GPRESSURE: 45449500 -289.437 -105.42 -100.689 19.6592 -187.178 -110.177 -261.104 51.7271 206.995 PRESSAVG: 45449500 14.2951 34.1147 -4.25257 34.1147 -5.04942 -4.02605 -4.25257 -4.02605 -9.55129 GPRESSAVG: 45449500 14.8383 32.1494 -3.68818 35.4595 -5.78687 -4.7386 -1.81028 -4.73288 -9.77086 TIMING: 45449500 CPU: 65462.2, 0.00972539/step Wall: 65462.2, 0.00972539/step, 12.2932 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45449500 1882.4931 10388.4910 6886.4835 92.0886 -81429.3165 622.8437 0.0000 0.0000 24261.1256 -37295.7910 308.3135 -61556.9166 -37116.7119 309.0472 -95.0494 -89.8732 349912.3856 -0.1019 -0.2398 WRITING COORDINATES TO DCD FILE AT STEP 45450000 WRITING COORDINATES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45450000 -375.95 378.707 -34.7549 378.707 -19.3852 213.168 -34.7549 213.168 328.12 GPRESSURE: 45450000 -298.913 326.764 -103.919 312.171 52.3298 336.174 64.903 147.538 208.464 PRESSAVG: 45450000 28.4598 51.046 -10.9049 51.046 -47.9269 33.2209 -10.9049 33.2209 -4.16026 GPRESSAVG: 45450000 26.2707 51.8797 -10.471 49.0933 -49.0311 31.7024 -12.3627 30.7877 -3.4481 TIMING: 45450000 CPU: 65467.1, 0.00982094/step Wall: 65467.1, 0.00982094/step, 12.4126 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45450000 1927.7465 10408.7826 6900.6166 90.1897 -81347.0799 399.6567 0.0000 0.0000 24288.1233 -37331.9645 308.6566 -61620.0878 -37154.7851 309.2691 -22.4050 -12.7065 349676.7166 -7.8758 -8.7362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45450000 PRESSURE: 45450500 380.767 24.7537 -65.388 24.7537 168.885 103.367 -65.388 103.367 559.864 GPRESSURE: 45450500 487.273 64.965 -126.949 -154.353 89.596 177.519 9.38537 131.402 538.254 PRESSAVG: 45450500 46.9819 26.2437 38.0887 26.2437 -47.758 58.9429 38.0887 58.9429 -3.06365 GPRESSAVG: 45450500 46.4268 27.4216 38.1835 25.9482 -46.0106 58.0211 39.6707 59.9434 -4.45652 TIMING: 45450500 CPU: 65472, 0.00977949/step Wall: 65472, 0.00977949/step, 12.3588 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45450500 1952.4851 10534.8069 6895.9631 93.6678 -81176.5482 432.9476 0.0000 0.0000 24360.6054 -36906.0724 309.5777 -61266.6778 -36740.7325 309.9388 369.8387 371.7078 348790.3595 -1.2799 -1.3468 LDB: ============= START OF LOAD BALANCING ============== 65474.2 LDB: ============== END OF LOAD BALANCING =============== 65474.2 LDB: =============== DONE WITH MIGRATION ================ 65474.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65474.6 LDB: Largest compute 107 load 0.042685 is 12.9% of average load 0.331511 LDB: Average compute 0.012504 is 3.8% of average load 0.331511 LDB: TIME 65474.6 LOAD: AVG 0.331511 MAX 0.357364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65474.6 LOAD: AVG 0.331511 MAX 0.357364 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65474.6 LOAD: AVG 0.331511 MAX 0.350533 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65474.6 LDB: =============== DONE WITH MIGRATION ================ 65474.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45451000 454.003 -77.1828 46.1093 -77.1828 427.621 68.1412 46.1093 68.1412 451.637 GPRESSURE: 45451000 505.706 -156.488 -57.1455 6.9816 363.53 35.8502 63.9383 103.708 521.382 PRESSAVG: 45451000 5.47525 -57.6032 25.3783 -57.6032 8.79758 27.9869 25.3783 27.9869 11.3653 GPRESSAVG: 45451000 5.37091 -55.9953 24.8795 -58.3179 7.2433 28.8719 25.2508 29.0274 8.64304 TIMING: 45451000 CPU: 65476.9, 0.00975897/step Wall: 65476.9, 0.00975897/step, 12.3315 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45451000 1902.0649 10520.5945 6852.5098 78.0213 -81521.1934 733.2942 0.0000 0.0000 24411.7187 -37022.9899 310.2273 -61434.7086 -36841.0911 310.0545 444.4204 463.5395 351395.6244 8.5460 7.0858 PRESSURE: 45451500 -9.65384 -3.96984 149.026 -3.96984 -60.4847 131.341 149.026 131.341 -124.993 GPRESSURE: 45451500 19.3956 -99.1433 7.92066 62.6289 24.2101 212.026 124.21 135.724 -195.335 PRESSAVG: 45451500 21.1886 29.4578 54.8181 29.4578 -31.9738 -5.10956 54.8181 -5.10956 6.97567 GPRESSAVG: 45451500 20.9364 29.8503 55.7807 30.2799 -30.9338 -3.78617 54.0103 -2.34914 6.51915 TIMING: 45451500 CPU: 65481.8, 0.00977959/step Wall: 65481.8, 0.00977959/step, 12.3562 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45451500 1870.9918 10520.5141 6871.6733 87.3202 -81152.6246 581.1063 0.0000 0.0000 24449.9083 -36771.1107 310.7126 -61221.0190 -36591.4840 310.1905 -65.0438 -50.5765 350338.1316 -1.2698 -1.1594 PRESSURE: 45452000 464.243 206.102 -0.285878 206.102 -60.3229 12.768 -0.285877 12.768 507.828 GPRESSURE: 45452000 498.339 277.219 16.3054 128.852 54.8243 112.784 108.746 10.3814 444.674 PRESSAVG: 45452000 106.995 38.7981 -13.4582 38.7981 -83.1121 7.1524 -13.4582 7.1524 3.40571 GPRESSAVG: 45452000 106.955 38.1969 -13.9657 39.1727 -84.089 6.58418 -11.5983 8.4096 3.4714 TIMING: 45452000 CPU: 65486.7, 0.00978054/step Wall: 65486.7, 0.00978054/step, 12.3561 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45452000 1933.0888 10507.8064 6900.6550 92.8734 -81521.0303 717.1396 0.0000 0.0000 24432.1075 -36937.3595 310.4864 -61369.4670 -36767.5919 310.5467 303.9159 332.6123 350434.7434 9.0962 8.7791 LDB: ============= START OF LOAD BALANCING ============== 65489.8 LDB: ============== END OF LOAD BALANCING =============== 65489.8 LDB: =============== DONE WITH MIGRATION ================ 65489.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65490.2 LDB: Largest compute 132 load 0.045751 is 13.8% of average load 0.331336 LDB: Average compute 0.012435 is 3.8% of average load 0.331336 LDB: TIME 65490.2 LOAD: AVG 0.331336 MAX 0.366709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65490.2 LOAD: AVG 0.331336 MAX 0.366709 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65490.2 LOAD: AVG 0.331336 MAX 0.350916 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65490.2 LDB: =============== DONE WITH MIGRATION ================ 65490.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45452500 -506.829 205.649 5.50771 205.649 -184.721 -65.8635 5.50771 -65.8635 217.651 GPRESSURE: 45452500 -402.351 146.805 -125.196 188.627 -157.779 -98.42 -56.0583 6.78252 141.722 PRESSAVG: 45452500 -10.5587 26.7293 31.7535 26.7293 19.8766 1.18538 31.7535 1.18538 -16.0751 GPRESSAVG: 45452500 -10.7934 28.4088 32.3333 27.1614 22.744 0.487788 30.1027 1.94957 -17.3013 TIMING: 45452500 CPU: 65491.5, 0.00966296/step Wall: 65491.5, 0.00966296/step, 12.2062 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45452500 1896.5632 10551.7048 6918.8274 94.2363 -81226.4900 650.3199 0.0000 0.0000 24375.7808 -36739.0577 309.7706 -61114.8384 -36559.6816 311.2435 -157.9665 -139.4692 351631.7956 -2.2524 -1.7835 PRESSURE: 45453000 -249.937 26.665 -305.886 26.665 -478.612 -256.371 -305.886 -256.371 -378.97 GPRESSURE: 45453000 -104.375 20.1666 -284.389 1.14964 -487.702 -366.625 -156.762 -313.049 -474.643 PRESSAVG: 45453000 -29.98 21.5918 -47.2927 21.5918 -7.68945 -13.4112 -47.2927 -13.4112 12.3557 GPRESSAVG: 45453000 -29.3477 21.1108 -46.4186 21.7711 -9.29602 -11.2709 -45.6115 -14.9898 11.5382 TIMING: 45453000 CPU: 65496.3, 0.00966367/step Wall: 65496.3, 0.00966367/step, 12.2058 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45453000 1911.6186 10425.9676 6927.0498 77.6592 -81212.8217 481.3091 0.0000 0.0000 24385.2029 -37004.0146 309.8903 -61389.2175 -36832.4574 311.1584 -369.1731 -355.5733 351597.8075 -8.4379 -9.0352 PRESSURE: 45453500 669.802 612.699 235.747 612.699 -460.938 -114.283 235.747 -114.283 -292.745 GPRESSURE: 45453500 604.185 422.801 317.503 479.948 -297.497 -34.9082 89.404 -121.007 -310.094 PRESSAVG: 45453500 -39.6465 4.01289 -22.6917 4.01289 -12.3161 -23.7967 -22.6917 -23.7967 9.7702 GPRESSAVG: 45453500 -40.7609 6.00112 -24.6949 5.70106 -11.5835 -23.6136 -24.3581 -24.2461 8.95285 TIMING: 45453500 CPU: 65501.1, 0.00963746/step Wall: 65501.1, 0.00963746/step, 12.1713 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45453500 1893.9796 10472.5572 6915.9780 92.0397 -81293.7751 461.0679 0.0000 0.0000 24425.5931 -37032.5596 310.4036 -61458.1527 -36859.1521 310.2863 -27.9600 -1.1355 351202.5356 -14.0642 -14.4638 LDB: ============= START OF LOAD BALANCING ============== 65505.3 LDB: ============== END OF LOAD BALANCING =============== 65505.3 LDB: =============== DONE WITH MIGRATION ================ 65505.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65505.6 LDB: Largest compute 132 load 0.045913 is 14.0% of average load 0.328477 LDB: Average compute 0.012412 is 3.8% of average load 0.328477 LDB: TIME 65505.7 LOAD: AVG 0.328477 MAX 0.355098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65505.7 LOAD: AVG 0.328477 MAX 0.355098 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65505.7 LOAD: AVG 0.328477 MAX 0.347981 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65505.7 LDB: =============== DONE WITH MIGRATION ================ 65505.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45454000 -464.149 208.506 -69.3521 208.506 -81.9629 233.257 -69.3521 233.257 -514.501 GPRESSURE: 45454000 -308.136 8.8178 -119.478 80.5545 -93.7043 151.255 -171.923 235.195 -575.008 PRESSAVG: 45454000 -33.2862 -52.2328 21.4902 -52.2328 -7.35535 0.842241 21.4902 0.842241 -5.89156 GPRESSAVG: 45454000 -31.224 -53.7475 21.8648 -51.9785 -6.27191 1.14009 21.7158 -0.0362226 -8.01219 TIMING: 45454000 CPU: 65506, 0.00970249/step Wall: 65506, 0.00970249/step, 12.2521 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45454000 1965.2434 10436.7021 6868.2093 90.5556 -81438.5520 570.1103 0.0000 0.0000 24516.8720 -36990.8591 311.5636 -61507.7312 -36825.3974 310.2246 -353.5376 -325.6162 351559.6750 -15.5110 -15.1694 PRESSURE: 45454500 -26.8467 47.955 -264.432 47.955 133.449 -123.201 -264.432 -123.201 -189.309 GPRESSURE: 45454500 6.06066 -41.9182 -266.26 25.7128 69.252 62.3552 -67.1754 -287.614 -127.263 PRESSAVG: 45454500 -11.5815 -64.3366 75.3627 -64.3366 20.7248 -52.9267 75.3627 -52.9267 7.35759 GPRESSAVG: 45454500 -11.9349 -64.7894 72.8336 -64.1246 20.7471 -54.0927 75.5455 -52.4239 9.02604 TIMING: 45454500 CPU: 65510.9, 0.00978495/step Wall: 65510.9, 0.00978495/step, 12.3549 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45454500 1901.3753 10523.4883 6854.1946 96.2724 -81303.1877 632.1130 0.0000 0.0000 24303.1785 -36992.5655 308.8480 -61295.7441 -36814.8321 311.3972 -27.5689 -17.3168 350811.9889 5.5003 5.9461 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 6.56375 203.542 -99.5326 203.542 -250.186 83.405 -99.5326 83.405 -315.926 GPRESSURE: 45455000 122.092 236.568 -66.1952 298.705 -235.853 89.505 -143.252 92.4932 -342.259 PRESSAVG: 45455000 -25.8163 23.6698 36.1758 23.6698 -34.3445 1.89628 36.1758 1.89628 8.13999 GPRESSAVG: 45455000 -24.8603 23.2376 35.5414 24.1605 -35.4066 3.65047 33.6253 0.672936 10.2723 TIMING: 45455000 CPU: 65515.7, 0.00965357/step Wall: 65515.7, 0.00965357/step, 12.1876 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45455000 1935.4267 10357.3428 6852.5781 93.8324 -81495.8355 675.4355 0.0000 0.0000 24471.3162 -37109.9038 310.9847 -61581.2200 -36933.4679 310.8300 -186.5161 -152.0066 351624.8439 -17.3403 -16.6648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45455000 LDB: ============= START OF LOAD BALANCING ============== 65520.8 LDB: ============== END OF LOAD BALANCING =============== 65520.8 LDB: =============== DONE WITH MIGRATION ================ 65520.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65521.2 LDB: Largest compute 2527 load 0.043709 is 13.3% of average load 0.329273 LDB: Average compute 0.012463 is 3.8% of average load 0.329273 LDB: TIME 65521.2 LOAD: AVG 0.329273 MAX 0.351714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65521.2 LOAD: AVG 0.329273 MAX 0.351714 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65521.2 LOAD: AVG 0.329273 MAX 0.347379 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65521.2 LDB: =============== DONE WITH MIGRATION ================ 65521.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45455500 324.157 -2.50607 250.504 -2.50607 -294.535 77.5119 250.504 77.5119 -682.293 GPRESSURE: 45455500 309.534 -8.78612 153.171 30.2519 -216.452 33.5787 183.63 -21.4064 -691.758 PRESSAVG: 45455500 29.9405 17.5474 -4.88332 17.5474 -55.5504 42.11 -4.88332 42.11 -22.5148 GPRESSAVG: 45455500 31.0169 18.4013 -3.73123 16.2487 -55.5123 42.1412 -4.46297 39.7633 -24.7636 TIMING: 45455500 CPU: 65520.6, 0.00974401/step Wall: 65520.6, 0.00974401/step, 12.3005 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45455500 1924.9122 10554.6550 6879.2877 90.9717 -81126.9290 447.1137 0.0000 0.0000 24276.0293 -36953.9594 308.5029 -61229.9887 -36779.6013 310.7181 -217.5571 -199.5584 351455.3498 -16.0416 -16.4197 PRESSURE: 45456000 -585.06 -383.857 138.529 -383.857 -484.031 -273.029 138.529 -273.029 110.614 GPRESSURE: 45456000 -430.891 -250.088 203.844 -410.51 -422.714 -294.074 -42.7075 -346.658 21.4003 PRESSAVG: 45456000 -53.1991 -27.075 -55.2981 -27.075 -12.6892 31.6221 -55.2981 31.6221 4.52484 GPRESSAVG: 45456000 -52.9469 -26.1623 -53.0917 -27.6299 -11.9393 29.386 -54.6505 32.9454 4.97412 TIMING: 45456000 CPU: 65525.4, 0.00965041/step Wall: 65525.4, 0.00965041/step, 12.181 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45456000 1899.8411 10618.7764 6905.5326 105.0319 -81373.6414 631.6105 0.0000 0.0000 24477.3686 -36735.4804 311.0616 -61212.8490 -36558.8556 311.2534 -319.4925 -277.4015 351643.9898 -20.4545 -19.9707 PRESSURE: 45456500 -16.7185 -48.8417 118.777 -48.8417 -256.872 152.213 118.777 152.213 -291.101 GPRESSURE: 45456500 5.03791 -118.621 245.876 -176.522 -112.599 177.194 -27.5181 303.385 -371.626 PRESSAVG: 45456500 -5.7833 9.79772 -5.47837 9.79772 -48.3918 -23.8697 -5.47837 -23.8697 0.743908 GPRESSAVG: 45456500 -5.63555 7.75186 -6.48539 9.1627 -48.2669 -22.8858 -6.17872 -23.6862 1.36757 TIMING: 45456500 CPU: 65530.3, 0.00971417/step Wall: 65530.3, 0.00971417/step, 12.2601 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45456500 1913.6035 10588.2009 6867.3621 88.2794 -81519.4012 709.3171 0.0000 0.0000 24517.6806 -36834.9576 311.5739 -61352.6382 -36660.4740 311.7074 -188.2304 -159.7289 351188.1711 -17.8104 -17.5116 LDB: ============= START OF LOAD BALANCING ============== 65536.4 LDB: ============== END OF LOAD BALANCING =============== 65536.4 LDB: =============== DONE WITH MIGRATION ================ 65536.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65536.7 LDB: Largest compute 2527 load 0.044989 is 13.6% of average load 0.330274 LDB: Average compute 0.012491 is 3.8% of average load 0.330274 LDB: TIME 65536.7 LOAD: AVG 0.330274 MAX 0.355565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65536.8 LOAD: AVG 0.330274 MAX 0.355565 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65536.8 LOAD: AVG 0.330274 MAX 0.349735 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65536.8 LDB: =============== DONE WITH MIGRATION ================ 65536.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45457000 -150.174 14.5605 -213.972 14.5605 245.801 -152.601 -213.972 -152.601 -23.0528 GPRESSURE: 45457000 -42.2057 17.2769 -235.776 -66.3758 159.862 -108.074 -110.895 -209.037 30.5194 PRESSAVG: 45457000 66.4376 5.19242 -11.3507 5.19242 -32.0232 17.406 -11.3507 17.406 14.8152 GPRESSAVG: 45457000 67.0359 5.45757 -12.9837 3.7445 -31.3511 16.8686 -10.9854 18.873 13.9458 TIMING: 45457000 CPU: 65535.2, 0.00976845/step Wall: 65535.2, 0.00976845/step, 12.3272 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45457000 1937.0645 10434.6637 6837.9539 84.8135 -81493.4061 760.3233 0.0000 0.0000 24538.0826 -36900.5046 311.8331 -61438.5872 -36724.3630 311.2789 24.1911 49.3919 350767.3505 16.4099 16.5435 PRESSURE: 45457500 -449.541 -79.6719 -78.6629 -79.6719 -145.443 7.31407 -78.6629 7.31407 120.152 GPRESSURE: 45457500 -426.156 102.701 -86.8305 -63.034 -66.2804 -58.6728 -32.3963 -70.7543 50.2267 PRESSAVG: 45457500 -4.04912 55.5319 -18.681 55.5319 14.064 47.4703 -18.681 47.4703 30.1183 GPRESSAVG: 45457500 -4.53067 54.5639 -19.8805 57.4331 13.3849 46.6675 -19.4343 46.0311 30.6506 TIMING: 45457500 CPU: 65540.1, 0.00979969/step Wall: 65540.1, 0.00979969/step, 12.3653 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45457500 1881.8212 10559.9746 6879.1827 77.3932 -81732.2687 720.1671 0.0000 0.0000 24270.4189 -37343.3111 308.4316 -61613.7300 -37165.5119 310.2763 -158.2772 -147.4032 350001.7415 13.3777 13.1683 PRESSURE: 45458000 -557.757 -451.541 -84.8206 -451.541 -227.085 -256.07 -84.8206 -256.07 -69.2519 GPRESSURE: 45458000 -435.159 -373.13 24.1295 -449.302 -269.321 -196.234 -294.801 -319.812 -98.6735 PRESSAVG: 45458000 65.1237 27.2427 -21.3223 27.2427 -54.2539 -11.877 -21.3223 -11.877 -5.15546 GPRESSAVG: 45458000 66.6858 26.9057 -19.4266 27.2666 -54.9859 -12.0069 -23.1632 -9.397 -5.07959 TIMING: 45458000 CPU: 65544.9, 0.00975914/step Wall: 65544.9, 0.00975914/step, 12.3128 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45458000 1940.4334 10240.2058 6855.0214 92.2092 -81349.8932 774.4373 0.0000 0.0000 24480.2001 -36967.3859 311.0976 -61447.5860 -36783.1465 309.9808 -284.6978 -267.7179 352387.3033 1.9048 2.2068 PRESSURE: 45458500 -169.939 -74.1133 21.1626 -74.1133 -465.629 34.0892 21.1626 34.0892 -203.638 GPRESSURE: 45458500 -261.508 6.05681 35.4819 -51.4973 -235.483 116.95 -91.6821 -74.7407 -274.966 PRESSAVG: 45458500 49.1839 28.6817 -19.8263 28.6817 -57.8539 0.750925 -19.8263 0.750925 -6.6159 GPRESSAVG: 45458500 49.4207 29.1001 -21.0434 27.245 -57.5078 2.94774 -18.6487 0.0187027 -4.39226 TIMING: 45458500 CPU: 65549.8, 0.00969405/step Wall: 65549.8, 0.00969405/step, 12.2293 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45458500 1924.0080 10421.8656 6907.2468 84.8780 -81184.8651 528.2754 0.0000 0.0000 24312.9801 -37005.6113 308.9725 -61318.5914 -36824.9267 311.2739 -279.7352 -257.3193 351187.9818 -5.0953 -4.1598 LDB: ============= START OF LOAD BALANCING ============== 65552 LDB: ============== END OF LOAD BALANCING =============== 65552 LDB: =============== DONE WITH MIGRATION ================ 65552 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65552.4 LDB: Largest compute 2547 load 0.041777 is 12.7% of average load 0.329830 LDB: Average compute 0.012426 is 3.8% of average load 0.329830 LDB: TIME 65552.4 LOAD: AVG 0.32983 MAX 0.354553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65552.4 LOAD: AVG 0.32983 MAX 0.354553 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65552.4 LOAD: AVG 0.32983 MAX 0.349212 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65552.4 LDB: =============== DONE WITH MIGRATION ================ 65552.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45459000 153.406 -16.5026 -191.108 -16.5026 6.20586 -84.4653 -191.108 -84.4653 240.361 GPRESSURE: 45459000 138.816 -42.9851 -233.54 54.531 79.5672 -103.294 -240.467 -41.142 255.55 PRESSAVG: 45459000 -23.545 41.2465 -45.5693 41.2465 37.3176 45.7142 -45.5693 45.7142 6.80381 GPRESSAVG: 45459000 -22.0059 43.2765 -44.4489 40.2299 37.3095 44.7962 -47.2822 46.1144 7.54497 TIMING: 45459000 CPU: 65554.6, 0.00967648/step Wall: 65554.6, 0.00967648/step, 12.2058 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45459000 1858.9967 10415.1406 6933.7049 78.3675 -81407.7242 720.5754 0.0000 0.0000 24284.2981 -37116.6411 308.6080 -61400.9392 -36931.6549 310.9883 133.3244 157.9778 350879.0456 6.8588 7.6162 PRESSURE: 45459500 -444.275 -7.30205 145.799 -7.30205 -322.654 164.267 145.799 164.267 -188.053 GPRESSURE: 45459500 -493.516 -96.2642 258.145 31.7474 -260.42 230.406 316.998 286.484 -195.37 PRESSAVG: 45459500 -2.23411 43.6033 -10.5215 43.6033 18.0598 -5.90397 -10.5215 -5.90397 -8.44776 GPRESSAVG: 45459500 -1.62357 43.3247 -10.2483 43.6087 17.9025 -5.45699 -10.3359 -7.53272 -7.45114 TIMING: 45459500 CPU: 65559.5, 0.0096996/step Wall: 65559.5, 0.0096996/step, 12.2336 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45459500 1965.0424 10546.4925 6860.8545 87.8952 -81520.1019 888.3360 0.0000 0.0000 24300.1432 -36871.3381 308.8094 -61171.4813 -36689.4748 310.2398 -318.3272 -316.4355 352400.7923 2.4593 2.9426 WRITING COORDINATES TO DCD FILE AT STEP 45460000 WRITING COORDINATES TO RESTART FILE AT STEP 45460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45460000 278.743 135.823 -201.645 135.823 284.91 13.4191 -201.645 13.4191 153.188 GPRESSURE: 45460000 343.91 113.206 -277.545 194.98 316.121 -46.751 -218.943 103.537 79.0738 PRESSAVG: 45460000 -47.3101 -16.4918 -19.1427 -16.4918 51.5433 23.9728 -19.1427 23.9728 3.17791 GPRESSAVG: 45460000 -47.6237 -13.6495 -17.8884 -16.7515 51.8599 24.1493 -18.8133 22.4533 4.64138 TIMING: 45460000 CPU: 65564.3, 0.00967/step Wall: 65564.3, 0.00967/step, 12.1949 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45460000 1910.0459 10361.5931 6823.3751 92.5397 -81749.2876 1008.6700 0.0000 0.0000 24484.0086 -37069.0551 311.1460 -61553.0637 -36890.6829 310.0753 238.9470 246.3683 351689.2557 2.4704 2.9592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45460000 LDB: ============= START OF LOAD BALANCING ============== 65567.5 LDB: ============== END OF LOAD BALANCING =============== 65567.5 LDB: =============== DONE WITH MIGRATION ================ 65567.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65567.9 LDB: Largest compute 2527 load 0.043901 is 13.3% of average load 0.328979 LDB: Average compute 0.012391 is 3.8% of average load 0.328979 LDB: TIME 65567.9 LOAD: AVG 0.328979 MAX 0.354832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65567.9 LOAD: AVG 0.328979 MAX 0.354832 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65567.9 LOAD: AVG 0.328979 MAX 0.348364 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65567.9 LDB: =============== DONE WITH MIGRATION ================ 65567.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45460500 -365.5 -143.148 353.607 -143.148 40.0643 100.52 353.607 100.52 -80.2341 GPRESSURE: 45460500 -339.781 -105.928 330.181 -188.598 35.5576 86.0428 124.901 18.6375 -80.8025 PRESSAVG: 45460500 -17.7697 -18.3874 -9.76074 -18.3874 -27.7283 -9.36889 -9.76074 -9.36889 21.2397 GPRESSAVG: 45460500 -16.9262 -18.3185 -11.2702 -16.7534 -26.6143 -9.52361 -10.0126 -9.43678 21.345 TIMING: 45460500 CPU: 65569.1, 0.00967693/step Wall: 65569.1, 0.00967692/step, 12.2023 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45460500 1866.9234 10370.3970 6877.4614 91.4948 -81306.2336 756.8861 0.0000 0.0000 24575.2537 -36767.8171 312.3055 -61343.0709 -36584.5054 310.9419 -135.2232 -128.3419 353367.6069 -8.0861 -7.3985 PRESSURE: 45461000 -122.283 -171.15 310.933 -171.15 204.931 60.997 310.933 60.997 394.899 GPRESSURE: 45461000 45.674 -167.354 348.069 -292.872 282.542 306.087 210.082 -42.9998 138.905 PRESSAVG: 45461000 13.9817 9.36221 -36.571 9.36221 -20.5012 37.5703 -36.571 37.5703 -18.8273 GPRESSAVG: 45461000 14.822 10.4309 -37.7683 7.22086 -20.0638 39.0034 -35.9589 37.4763 -20.1217 TIMING: 45461000 CPU: 65574, 0.00967843/step Wall: 65574, 0.00967844/step, 12.2029 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45461000 1846.6603 10529.9977 6893.4274 102.2029 -81306.7431 601.6985 0.0000 0.0000 24512.9278 -36819.8286 311.5135 -61332.7565 -36636.0417 311.6770 159.1823 155.7068 350390.5239 -8.4489 -8.4545 PRESSURE: 45461500 707.795 8.3012 183.589 8.3012 155.906 110.646 183.589 110.646 -149.566 GPRESSURE: 45461500 604.374 3.9266 103.009 186.505 245.759 -48.7689 256.07 135.407 -99.1911 PRESSAVG: 45461500 4.56257 54.8629 -39.0825 54.8629 -54.5399 38.9868 -39.0825 38.9868 -10.3065 GPRESSAVG: 45461500 4.21444 54.8699 -37.8098 55.8096 -52.6226 41.2575 -39.8466 40.2771 -9.20988 TIMING: 45461500 CPU: 65578.8, 0.00961964/step Wall: 65578.8, 0.00961964/step, 12.1274 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45461500 1878.8369 10366.5600 6916.9642 80.0544 -81391.7101 648.3138 0.0000 0.0000 24554.9468 -36946.0341 312.0475 -61500.9809 -36770.4712 310.1976 238.0451 250.3141 350042.0847 -20.0946 -19.2060 LDB: ============= START OF LOAD BALANCING ============== 65582.9 LDB: ============== END OF LOAD BALANCING =============== 65582.9 LDB: =============== DONE WITH MIGRATION ================ 65582.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65583.3 LDB: Largest compute 132 load 0.043001 is 13.0% of average load 0.331516 LDB: Average compute 0.012488 is 3.8% of average load 0.331516 LDB: TIME 65583.3 LOAD: AVG 0.331516 MAX 0.354665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65583.3 LOAD: AVG 0.331516 MAX 0.354665 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65583.3 LOAD: AVG 0.331516 MAX 0.350008 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65583.3 LDB: =============== DONE WITH MIGRATION ================ 65583.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45462000 226.966 -35.7936 -19.2477 -35.7936 -420.109 16.056 -19.2477 16.056 -701.09 GPRESSURE: 45462000 104.04 55.9035 169.982 -87.6379 -271.832 -59.237 -46.3056 44.8678 -677.379 PRESSAVG: 45462000 14.0767 65.9657 50.4371 65.9657 -24.4197 25.4303 50.4371 25.4303 20.0913 GPRESSAVG: 45462000 16.04 65.241 48.8568 65.442 -23.3294 24.9985 51.753 24.6583 20.0772 TIMING: 45462000 CPU: 65583.7, 0.00972172/step Wall: 65583.7, 0.00972172/step, 12.2548 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45462000 1931.6543 10456.9571 6928.9196 83.4745 -81184.4783 707.0921 0.0000 0.0000 24297.3740 -36779.0068 308.7742 -61076.3808 -36602.2020 310.7062 -298.0777 -281.7234 351168.6794 3.2494 4.2626 PRESSURE: 45462500 66.9307 95.5218 -177.196 95.5218 505.997 -246.812 -177.196 -246.812 261.704 GPRESSURE: 45462500 127.945 -118.94 -214.047 125.078 546.902 -397.568 -335.3 -257.46 206.598 PRESSAVG: 45462500 34.8602 -12.0648 20.9585 -12.0648 -0.360422 -9.15519 20.9585 -9.15519 -14.9029 GPRESSAVG: 45462500 34.4478 -14.2906 22.1648 -10.4448 -1.632 -9.12397 21.3972 -8.53846 -12.3896 TIMING: 45462500 CPU: 65588.5, 0.00973004/step Wall: 65588.5, 0.00973004/step, 12.2639 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45462500 1932.9977 10592.4075 6857.5173 89.8553 -81276.4945 757.6488 0.0000 0.0000 24471.7190 -36574.3490 310.9898 -61046.0679 -36400.8397 311.3877 278.2106 293.8153 352710.2343 6.5323 6.8087 PRESSURE: 45463000 89.5762 -163.207 -457.398 -163.207 -300.266 -114.539 -457.398 -114.539 261.481 GPRESSURE: 45463000 128.106 -157.479 -388.196 -146.891 -202.416 -35.4702 -270.25 -24.4701 256.106 PRESSAVG: 45463000 -30.3948 -39.5183 -15.6465 -39.5183 -46.6742 0.893584 -15.6465 0.893584 -1.15341 GPRESSAVG: 45463000 -30.7685 -37.9156 -14.2702 -39.676 -46.4108 0.289339 -15.3777 -1.5571 -0.689127 TIMING: 45463000 CPU: 65593.4, 0.00975079/step Wall: 65593.4, 0.00975079/step, 12.2887 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45463000 1885.6636 10391.8742 6900.6370 92.2489 -81175.3679 669.2507 0.0000 0.0000 24367.3503 -36868.3433 309.6635 -61235.6936 -36696.7816 310.8905 16.9304 60.5985 352034.4040 -26.0741 -25.9561 LDB: ============= START OF LOAD BALANCING ============== 65598.5 LDB: ============== END OF LOAD BALANCING =============== 65598.5 LDB: =============== DONE WITH MIGRATION ================ 65598.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65598.9 LDB: Largest compute 2504 load 0.042165 is 12.8% of average load 0.329426 LDB: Average compute 0.012460 is 3.8% of average load 0.329426 LDB: TIME 65598.9 LOAD: AVG 0.329426 MAX 0.350291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65598.9 LOAD: AVG 0.329426 MAX 0.350291 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65598.9 LOAD: AVG 0.329426 MAX 0.34834 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65598.9 LDB: =============== DONE WITH MIGRATION ================ 65598.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45463500 -297.466 233.66 120.16 233.66 -368.608 -142.069 120.16 -142.069 -701.871 GPRESSURE: 45463500 -194.345 50.7179 69.5007 236.959 -356.67 -169.425 112.887 -68.7931 -795.433 PRESSAVG: 45463500 16.5118 -47.0732 29.6671 -47.0732 12.6833 15.526 29.6671 15.526 45.2093 GPRESSAVG: 45463500 16.7294 -48.2646 29.3191 -46.2836 13.671 15.7082 26.2269 16.7987 44.1222 TIMING: 45463500 CPU: 65598.3, 0.00975904/step Wall: 65598.3, 0.00975904/step, 12.2977 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45463500 1926.0517 10343.1820 6847.2968 81.7376 -81051.3774 489.3148 0.0000 0.0000 24347.7009 -37016.0936 309.4138 -61363.7945 -36838.2306 309.8102 -455.9817 -448.8161 351713.1770 24.8015 24.8409 PRESSURE: 45464000 -204.895 13.2039 -125.811 13.2039 -195.175 161.818 -125.811 161.818 -448.447 GPRESSURE: 45464000 -112.045 90.6653 -75.4986 203.663 -123.867 110.415 -159.177 55.7535 -571.414 PRESSAVG: 45464000 -4.42489 -31.759 7.99083 -31.759 49.5772 56.4292 7.99083 56.4292 44.4406 GPRESSAVG: 45464000 -5.52402 -30.0334 7.15628 -32.2453 49.3262 57.3177 7.80379 55.491 44.2933 TIMING: 45464000 CPU: 65603.1, 0.00969207/step Wall: 65603.1, 0.00969207/step, 12.212 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45464000 1907.6444 10460.7164 6838.8820 91.9909 -81282.3470 575.6004 0.0000 0.0000 24347.6642 -37059.8487 309.4133 -61407.5129 -36880.8200 310.0469 -282.8389 -269.1085 350008.5769 29.8643 29.3652 PRESSURE: 45464500 -181.341 -262.23 -112.77 -262.23 276.079 -202.436 -112.77 -202.436 -507.487 GPRESSURE: 45464500 -178.003 -351.588 -38.7068 -289.514 176.575 -144.533 -126.897 -138.794 -348.035 PRESSAVG: 45464500 4.32597 -22.402 49.382 -22.402 49.3611 46.1087 49.382 46.1087 -4.72266 GPRESSAVG: 45464500 3.16552 -25.2806 49.182 -20.8404 49.6941 44.7903 50.3035 47.248 -5.36821 TIMING: 45464500 CPU: 65608, 0.00974326/step Wall: 65608, 0.00974326/step, 12.2752 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45464500 1876.6312 10357.7653 6875.1881 85.8605 -81153.1872 451.1798 0.0000 0.0000 24498.7041 -37007.8581 311.3327 -61506.5623 -36830.6580 310.3022 -137.5829 -116.4875 350333.3681 16.3215 15.8305 LDB: ============= START OF LOAD BALANCING ============== 65614.1 LDB: ============== END OF LOAD BALANCING =============== 65614.1 LDB: =============== DONE WITH MIGRATION ================ 65614.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65614.5 LDB: Largest compute 2504 load 0.041869 is 12.7% of average load 0.329887 LDB: Average compute 0.012480 is 3.8% of average load 0.329887 LDB: TIME 65614.5 LOAD: AVG 0.329887 MAX 0.356032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65614.5 LOAD: AVG 0.329887 MAX 0.356032 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65614.5 LOAD: AVG 0.329887 MAX 0.349401 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65614.5 LDB: =============== DONE WITH MIGRATION ================ 65614.5 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 333.89 10.774 308.877 10.774 107.663 -21.3001 308.877 -21.3001 -350.967 GPRESSURE: 45465000 304.423 9.21478 481.988 43.544 25.3817 27.647 18.2692 -4.64166 -171.403 PRESSAVG: 45465000 15.891 25.7927 -84.0475 25.7927 13.4138 -67.5619 -84.0475 -67.5619 -30.6439 GPRESSAVG: 45465000 16.6078 26.1217 -83.5774 25.6644 12.4814 -66.9926 -85.2839 -70.3747 -31.1832 TIMING: 45465000 CPU: 65612.9, 0.00983219/step Wall: 65612.9, 0.00983219/step, 12.3858 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45465000 1834.7680 10516.9351 6823.0466 90.4802 -81370.9794 577.4927 0.0000 0.0000 24547.1275 -36981.1293 311.9481 -61528.2568 -36800.7980 309.8638 30.1955 52.8006 349558.2563 -0.4463 -0.6980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45465000 PRESSURE: 45465500 -485.063 180.015 -40.4626 180.015 -360.788 -170.418 -40.4626 -170.418 -252.566 GPRESSURE: 45465500 -479.915 208.582 -128.844 189.943 -377.23 -71.8597 115.528 -151.54 -160.22 PRESSAVG: 45465500 -11.7833 40.4458 -5.95413 40.4458 21.873 -0.452587 -5.95413 -0.452587 -35.2942 GPRESSAVG: 45465500 -9.8857 39.3361 -7.00281 39.736 19.6806 -1.37598 -5.96596 0.0324202 -35.7872 TIMING: 45465500 CPU: 65617.8, 0.00971034/step Wall: 65617.8, 0.00971034/step, 12.231 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45465500 2025.5629 10444.2516 6875.7865 82.5238 -81299.4320 454.4429 0.0000 0.0000 24233.3303 -37183.5340 307.9603 -61416.8644 -37002.8644 310.3682 -366.1391 -339.1218 350913.4553 -8.4015 -8.6641 PRESSURE: 45466000 -37.529 188.012 -123.949 188.012 -492.96 83.4693 -123.949 83.4693 -695.38 GPRESSURE: 45466000 -91.0179 12.0891 10.6793 81.5243 -418.003 87.5611 -206.983 77.0278 -663.695 PRESSAVG: 45466000 -6.32273 2.78572 -41.2649 2.78572 36.1958 19.1588 -41.2649 19.1588 -4.89227 GPRESSAVG: 45466000 -8.42381 3.53922 -41.2048 2.93048 37.1393 19.8627 -40.0087 19.8931 -4.54328 TIMING: 45466000 CPU: 65622.6, 0.00977033/step Wall: 65622.6, 0.00977033/step, 12.3052 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45466000 1944.6307 10459.5071 6913.5040 89.8240 -81046.8955 299.7929 0.0000 0.0000 24604.1596 -36735.4773 312.6729 -61339.6368 -36553.3875 310.3115 -408.6231 -390.9051 349758.6096 8.3269 8.0574 PRESSURE: 45466500 -203.111 47.8931 226.848 47.8931 -75.3356 236.943 226.848 236.943 322.616 GPRESSURE: 45466500 -50.992 90.2028 113.078 84.4455 -117.17 167.915 81.809 254.883 328.296 PRESSAVG: 45466500 -9.50811 41.7902 -80.8042 41.7902 18.3412 -9.74326 -80.8042 -9.74326 -8.23972 GPRESSAVG: 45466500 -8.66233 41.8268 -81.2427 42.026 16.2309 -10.7227 -78.0384 -9.25848 -8.32136 TIMING: 45466500 CPU: 65627.5, 0.00976892/step Wall: 65627.5, 0.00976892/step, 12.3021 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45466500 1857.1056 10415.2124 6861.5326 89.5974 -80912.9457 586.8325 0.0000 0.0000 24421.7263 -36680.9388 310.3545 -61102.6651 -36500.4260 311.1070 14.7229 53.3780 352087.2496 0.1978 -0.2509 LDB: ============= START OF LOAD BALANCING ============== 65629.7 LDB: ============== END OF LOAD BALANCING =============== 65629.7 LDB: =============== DONE WITH MIGRATION ================ 65629.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65630.1 LDB: Largest compute 2527 load 0.046343 is 14.1% of average load 0.328643 LDB: Average compute 0.012443 is 3.8% of average load 0.328643 LDB: TIME 65630.1 LOAD: AVG 0.328643 MAX 0.349876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65630.1 LOAD: AVG 0.328643 MAX 0.349876 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65630.1 LOAD: AVG 0.328643 MAX 0.347346 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65630.1 LDB: =============== DONE WITH MIGRATION ================ 65630.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45467000 57.7135 -45.7345 25.0412 -45.7345 -686.35 -396.83 25.0412 -396.83 -280.362 GPRESSURE: 45467000 82.1768 -64.7291 -40.8715 -174.544 -610.707 -356.784 152.983 -416.283 -333.006 PRESSAVG: 45467000 21.6556 23.1821 -52.9177 23.1821 -17.181 24.4099 -52.9177 24.4099 -10.3488 GPRESSAVG: 45467000 20.871 25.4896 -52.0824 22.103 -15.9825 24.093 -54.6359 22.04 -10.0751 TIMING: 45467000 CPU: 65632.4, 0.0097802/step Wall: 65632.4, 0.0097802/step, 12.3149 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45467000 1911.6185 10358.0778 6859.1837 87.7926 -80934.6792 401.2426 0.0000 0.0000 24479.4727 -36837.2914 311.0883 -61316.7641 -36658.6463 311.2111 -302.9993 -287.1788 352941.2979 -1.9581 -1.7289 PRESSURE: 45467500 -364.317 110.2 -10.7782 110.2 410.423 -163.923 -10.7782 -163.923 -54.5991 GPRESSURE: 45467500 -191.918 -4.83128 57.7857 110.656 418.781 -56.9557 -133.255 -6.78619 -185.126 PRESSAVG: 45467500 11.8295 23.195 31.7713 23.195 -45.0801 -0.368389 31.7713 -0.368389 -13.7651 GPRESSAVG: 45467500 12.4195 21.2912 31.44 23.4512 -45.2316 -1.40939 33.2683 -1.0218 -13.199 TIMING: 45467500 CPU: 65637.3, 0.00971535/step Wall: 65637.3, 0.00971535/step, 12.2319 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45467500 1903.8453 10384.0370 6906.1109 94.5805 -81456.3108 850.7978 0.0000 0.0000 24358.6742 -36958.2650 309.5532 -61316.9392 -36781.1078 309.9554 -2.8311 13.9123 352791.8300 -15.6719 -15.3371 PRESSURE: 45468000 -14.0306 420.784 307.684 420.784 714.521 357.744 307.684 357.744 352.152 GPRESSURE: 45468000 124.702 425.197 310.224 416.708 788.517 362.338 226.431 360.719 261.422 PRESSAVG: 45468000 14.5285 16.8403 36.7498 16.8403 -17.1289 -13.4485 36.7498 -13.4485 20.9355 GPRESSAVG: 45468000 14.4532 14.3355 36.4434 18.921 -15.8155 -13.8516 36.2111 -12.5744 19.8214 TIMING: 45468000 CPU: 65642.1, 0.0097295/step Wall: 65642.1, 0.0097295/step, 12.2484 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45468000 1895.7591 10411.5806 6923.9647 90.9361 -81406.7899 795.6487 0.0000 0.0000 24524.6279 -36764.2728 311.6622 -61288.9006 -36596.6490 309.8062 350.8810 391.5467 350418.4122 6.1117 6.1530 LDB: ============= START OF LOAD BALANCING ============== 65645.3 LDB: ============== END OF LOAD BALANCING =============== 65645.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65645.3 LDB: ============= START OF LOAD BALANCING ============== 65645.7 LDB: Largest compute 98 load 0.043491 is 13.2% of average load 0.328582 LDB: Average compute 0.012440 is 3.8% of average load 0.328582 LDB: TIME 65645.7 LOAD: AVG 0.328582 MAX 0.355551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65645.7 LOAD: AVG 0.328582 MAX 0.355551 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65645.7 LOAD: AVG 0.328582 MAX 0.347633 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65645.7 LDB: =============== DONE WITH MIGRATION ================ 65645.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45468500 -133.458 407.013 -7.92076 407.013 -0.814257 -316.03 -7.92076 -316.03 -305.907 GPRESSURE: 45468500 -113.234 365.149 16.0634 252.173 5.14593 -246.172 77.7554 -249.918 -250.626 PRESSAVG: 45468500 0.0826146 4.71412 41.1841 4.71412 34.3657 10.3728 41.1841 10.3728 0.498198 GPRESSAVG: 45468500 -0.255536 5.59012 39.2338 2.25065 34.5092 11.6678 42.5442 7.43044 0.961956 TIMING: 45468500 CPU: 65647, 0.00975688/step Wall: 65647, 0.00975688/step, 12.2815 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45468500 1969.5299 10566.5532 6893.6076 85.7972 -81107.1629 516.0623 0.0000 0.0000 24371.7261 -36703.8865 309.7191 -61075.6126 -36537.4925 311.0610 -146.7262 -119.5712 351281.8732 11.6488 11.7385 PRESSURE: 45469000 159.191 62.6042 -217.361 62.6042 -255.646 31.9362 -217.361 31.9362 205.055 GPRESSURE: 45469000 135.321 99.9059 -205.151 -9.15847 -76.6092 54.6948 -13.2866 166.714 112.82 PRESSAVG: 45469000 -5.40302 46.9918 -31.21 46.9918 -16.0785 -4.74588 -31.21 -4.74588 2.23831 GPRESSAVG: 45469000 -6.15753 48.4727 -29.5756 48.5203 -16.0356 -6.54093 -32.8253 -4.99395 2.97664 TIMING: 45469000 CPU: 65651.9, 0.00981917/step Wall: 65651.9, 0.00981917/step, 12.3585 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45469000 1908.8930 10637.2307 6864.2696 76.4210 -81505.0543 670.2156 0.0000 0.0000 24532.3680 -36815.6565 311.7605 -61348.0245 -36628.3614 311.2170 36.2001 57.1774 350932.8298 -6.4144 -6.4055 PRESSURE: 45469500 -66.0377 -93.4834 27.7274 -93.4834 -259.154 403.879 27.7274 403.879 -21.0257 GPRESSURE: 45469500 -75.0604 -150.381 283.725 -121.498 -165.786 330.931 -148.303 281.768 -93.4775 PRESSAVG: 45469500 -28.9431 21.6128 2.68766 21.6128 25.7533 34.7824 2.68766 34.7824 -1.46768 GPRESSAVG: 45469500 -28.6781 22.6814 1.8959 22.1379 27.4673 36.4232 2.66325 36.0616 -1.493 TIMING: 45469500 CPU: 65656.8, 0.0097911/step Wall: 65656.8, 0.0097911/step, 12.3218 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45469500 1945.5461 10654.5905 6923.5094 94.4017 -81241.2828 549.4086 0.0000 0.0000 24419.4295 -36654.3969 310.3253 -61073.8265 -36482.1698 311.8703 -115.4057 -111.4412 350773.6113 -1.5525 -0.9013 LDB: ============= START OF LOAD BALANCING ============== 65661 LDB: ============== END OF LOAD BALANCING =============== 65661 LDB: =============== DONE WITH MIGRATION ================ 65661 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65661.4 LDB: Largest compute 2527 load 0.045411 is 13.8% of average load 0.329886 LDB: Average compute 0.012442 is 3.8% of average load 0.329886 LDB: TIME 65661.4 LOAD: AVG 0.329886 MAX 0.366727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65661.4 LOAD: AVG 0.329886 MAX 0.366727 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65661.4 LOAD: AVG 0.329886 MAX 0.34919 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65661.4 LDB: =============== DONE WITH MIGRATION ================ 65661.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45470000 WRITING COORDINATES TO RESTART FILE AT STEP 45470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45470000 -9.29966 -126.981 97.569 -126.981 -151.817 210.066 97.569 210.066 196.857 GPRESSURE: 45470000 -64.8937 -140.171 153.785 -38.727 -47.1226 138.195 -4.60492 320.862 258.631 PRESSAVG: 45470000 26.9371 -18.1102 29.0661 -18.1102 -4.70329 18.7113 29.0661 18.7113 5.633 GPRESSAVG: 45470000 26.2964 -18.6155 29.101 -18.1662 -4.60426 18.0019 29.6699 18.9864 7.34687 TIMING: 45470000 CPU: 65661.8, 0.00985343/step Wall: 65661.8, 0.00985343/step, 12.3989 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45470000 1915.0642 10443.3080 6891.8534 104.9944 -81284.4055 577.5792 0.0000 0.0000 24343.3617 -37008.2445 309.3586 -61351.6062 -36831.5641 311.2685 11.9137 48.8717 351159.9082 9.2889 9.6797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45470000 PRESSURE: 45470500 -166.706 -371.341 68.5613 -371.341 -287.606 239.094 68.5613 239.094 -623.522 GPRESSURE: 45470500 -199.408 -290.242 -54.5099 -353.838 -218.791 175.538 44.5709 183.533 -577.335 PRESSAVG: 45470500 45.0942 9.08252 -60.1164 9.08252 -40.2254 15.407 -60.1164 15.407 14.8468 GPRESSAVG: 45470500 42.7795 9.35879 -60.6706 9.34608 -40.1754 16.8154 -60.3645 15.0186 12.6574 TIMING: 45470500 CPU: 65666.6, 0.00972143/step Wall: 65666.6, 0.00972143/step, 12.2314 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45470500 1960.0589 10473.7974 6922.3587 90.3085 -81237.5151 613.7433 0.0000 0.0000 24407.8553 -36769.3930 310.1782 -61177.2483 -36606.0157 310.7820 -359.2782 -331.8448 351944.2137 6.5719 5.0872 PRESSURE: 45471000 -700.076 -199.276 -77.9715 -199.276 -163.579 59.112 -77.9715 59.112 -808.613 GPRESSURE: 45471000 -783.478 -138.409 -98.0765 -148.027 -135.204 44.5304 -2.36827 -54.7844 -714.332 PRESSAVG: 45471000 1.50617 -25.5821 -25.3623 -25.5821 42.0382 41.3897 -25.3623 41.3897 15.8009 GPRESSAVG: 45471000 1.14235 -25.2037 -23.903 -23.5184 42.1914 40.1431 -25.9131 43.9059 17.6501 TIMING: 45471000 CPU: 65671.5, 0.00969594/step Wall: 65671.5, 0.00969594/step, 12.198 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45471000 1944.4934 10540.9894 6878.5677 97.6931 -81464.2312 681.3991 0.0000 0.0000 24509.6865 -36811.4020 311.4723 -61321.0885 -36632.5781 310.8260 -557.4229 -544.3379 351163.8478 19.7818 20.3279 LDB: ============= START OF LOAD BALANCING ============== 65676.6 LDB: ============== END OF LOAD BALANCING =============== 65676.6 LDB: =============== DONE WITH MIGRATION ================ 65676.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65677 LDB: Largest compute 2527 load 0.045073 is 13.7% of average load 0.328719 LDB: Average compute 0.012433 is 3.8% of average load 0.328719 LDB: TIME 65677 LOAD: AVG 0.328719 MAX 0.352345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65677 LOAD: AVG 0.328719 MAX 0.352345 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65677 LOAD: AVG 0.328719 MAX 0.348277 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65677 LDB: =============== DONE WITH MIGRATION ================ 65677 Info: useSync: 1 useProxySync: 0 PRESSURE: 45471500 182.725 71.8427 223.279 71.8427 281.416 215.067 223.279 215.067 -104.868 GPRESSURE: 45471500 236.849 18.452 61.8748 154.184 269.964 174.489 349.002 281.104 -125.645 PRESSAVG: 45471500 71.7533 -51.557 14.5584 -51.557 -54.0762 -4.78498 14.5584 -4.78498 10.074 GPRESSAVG: 45471500 69.9146 -51.4036 12.8479 -53.3712 -53.4065 -3.2408 15.185 -5.93591 10.8252 TIMING: 45471500 CPU: 65676.4, 0.00977444/step Wall: 65676.4, 0.00977444/step, 12.2954 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45471500 1933.6515 10415.7068 6838.6389 86.3833 -81222.2990 715.5133 0.0000 0.0000 24385.6914 -36846.7140 309.8965 -61232.4053 -36665.4200 310.0070 119.7577 127.0560 351985.8152 9.2504 9.1111 PRESSURE: 45472000 129.231 85.9629 76.8073 85.9629 -673.839 -106.14 76.8073 -106.14 -1009.22 GPRESSURE: 45472000 49.2304 64.2949 -20.5981 -20.4644 -604.218 -107.87 77.4765 66.7802 -925.744 PRESSAVG: 45472000 35.0393 -29.8728 19.9121 -29.8728 -8.74359 60.7125 19.9121 60.7125 15.8547 GPRESSAVG: 45472000 36.1477 -28.6313 19.8639 -30.5029 -9.89211 60.0241 19.4869 60.3573 15.0208 TIMING: 45472000 CPU: 65681.2, 0.00968261/step Wall: 65681.2, 0.00968261/step, 12.1786 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45472000 1910.4098 10530.2260 6862.7118 99.1349 -81220.5878 536.0017 0.0000 0.0000 24317.4721 -36964.6315 309.0296 -61282.1036 -36793.7885 310.0741 -517.9432 -493.5771 351504.7478 14.0502 13.7588 PRESSURE: 45472500 170.125 95.8855 90.1077 95.8855 434.705 303.468 90.1077 303.468 528.487 GPRESSURE: 45472500 194.489 -123.483 -18.5083 185.795 449.057 56.7756 240.771 400.692 459.047 PRESSAVG: 45472500 -69.2703 -43.6137 1.90572 -43.6137 6.89967 6.79503 1.90572 6.79503 4.15723 GPRESSAVG: 45472500 -68.134 -43.6325 1.87511 -41.9487 5.34878 7.14208 2.71749 5.81464 5.51237 TIMING: 45472500 CPU: 65686, 0.00967923/step Wall: 65686, 0.00967923/step, 12.173 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45472500 1877.2565 10258.0967 6877.1537 80.0372 -81596.7372 781.6904 0.0000 0.0000 24589.5970 -37132.9057 312.4878 -61722.5027 -36954.0388 309.0608 377.7720 367.5312 352004.4337 -19.4045 -19.0909 LDB: ============= START OF LOAD BALANCING ============== 65692.1 LDB: ============== END OF LOAD BALANCING =============== 65692.1 LDB: =============== DONE WITH MIGRATION ================ 65692.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65692.5 LDB: Largest compute 2527 load 0.045507 is 13.8% of average load 0.329498 LDB: Average compute 0.012455 is 3.8% of average load 0.329498 LDB: TIME 65692.5 LOAD: AVG 0.329498 MAX 0.354345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65692.5 LOAD: AVG 0.329498 MAX 0.354345 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65692.5 LOAD: AVG 0.329498 MAX 0.348427 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65692.5 LDB: =============== DONE WITH MIGRATION ================ 65692.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45473000 -375.421 192.883 -124.332 192.883 -85.3469 523.635 -124.332 523.635 143.047 GPRESSURE: 45473000 -288.715 127.21 43.1092 130.67 17.531 567.102 -50.6439 394.368 13.2499 PRESSAVG: 45473000 -58.5533 -40.3773 58.4712 -40.3773 -3.92372 -6.47612 58.4712 -6.47612 8.8686 GPRESSAVG: 45473000 -59.1798 -39.8398 59.6572 -40.1949 -2.76596 -6.90002 60.0416 -5.42888 8.92831 TIMING: 45473000 CPU: 65690.9, 0.00974722/step Wall: 65690.9, 0.00974722/step, 12.2571 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45473000 1890.7856 10349.3685 6896.7514 89.8370 -81153.2445 396.6663 0.0000 0.0000 24192.9327 -37336.9030 307.4469 -61529.8357 -37161.4874 308.6925 -105.9070 -85.9781 350679.0105 -17.8695 -17.6725 PRESSURE: 45473500 221.467 134.489 76.0479 134.489 -908.451 344.926 76.0479 344.926 -274.202 GPRESSURE: 45473500 77.0565 108.267 134.881 203.564 -834.497 299.139 162.887 368.558 -145.263 PRESSAVG: 45473500 39.3336 -20.0006 -32.0603 -20.0006 9.40064 60.4507 -32.0603 60.4507 10.3179 GPRESSAVG: 45473500 38.0904 -21.9603 -32.6678 -20.771 9.35239 60.2465 -32.2985 60.6347 10.6661 TIMING: 45473500 CPU: 65695.8, 0.00970636/step Wall: 65695.8, 0.00970636/step, 12.2044 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45473500 1832.1097 10354.6393 6867.2047 92.3488 -81503.5429 520.7303 0.0000 0.0000 24576.2095 -37260.3006 312.3177 -61836.5101 -37073.9632 308.9635 -320.3953 -300.9011 350248.2519 19.6841 19.3696 PRESSURE: 45474000 -444.9 -64.6223 -247.368 -64.6223 -91.8817 -281.856 -247.368 -281.856 208.383 GPRESSURE: 45474000 -264.53 -176.02 -182.95 -295.907 -120.117 -227.98 -234.921 -152.216 190.421 PRESSAVG: 45474000 -50.0426 -4.86409 13.6302 -4.86409 -26.7856 17.6852 13.6302 17.6852 2.97477 GPRESSAVG: 45474000 -50.2651 -3.31728 15.4913 -5.85421 -26.9115 17.9546 11.2951 18.4172 1.80651 TIMING: 45474000 CPU: 65700.6, 0.00965258/step Wall: 65700.6, 0.00965258/step, 12.1354 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45474000 1882.4945 10391.2666 6898.6437 99.7344 -81321.8978 494.5075 0.0000 0.0000 24194.6322 -37360.6189 307.4685 -61555.2511 -37186.7202 308.9847 -109.4662 -64.7423 350272.1044 -24.6178 -25.1234 PRESSURE: 45474500 -325.026 106.896 -87.2551 106.896 -480.003 -189.757 -87.2551 -189.757 -242.855 GPRESSURE: 45474500 -223.272 -13.4937 -110.816 -9.50738 -391.571 -80.4736 -216.13 -379.81 -264.914 PRESSAVG: 45474500 -52.9858 -44.7621 -73.3277 -44.7621 13.6232 -84.3544 -73.3277 -84.3544 13.8821 GPRESSAVG: 45474500 -50.9386 -46.3682 -72.4925 -45.694 13.4895 -85.4896 -71.9218 -83.9257 13.4819 TIMING: 45474500 CPU: 65705.4, 0.0096915/step Wall: 65705.4, 0.0096915/step, 12.183 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45474500 1919.9732 10512.6092 6861.4034 95.2535 -81525.0255 729.1026 0.0000 0.0000 24226.5172 -37180.1664 307.8737 -61406.6836 -37012.9821 309.1276 -349.2949 -293.2523 350167.4600 -8.4935 -7.9891 LDB: ============= START OF LOAD BALANCING ============== 65707.6 LDB: ============== END OF LOAD BALANCING =============== 65707.6 LDB: =============== DONE WITH MIGRATION ================ 65707.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65708 LDB: Largest compute 98 load 0.046352 is 14.1% of average load 0.329415 LDB: Average compute 0.012456 is 3.8% of average load 0.329415 LDB: TIME 65708 LOAD: AVG 0.329415 MAX 0.348377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65708 LOAD: AVG 0.329415 MAX 0.348377 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65708 LOAD: AVG 0.329415 MAX 0.348377 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65708 LDB: =============== DONE WITH MIGRATION ================ 65708 Info: useSync: 1 useProxySync: 0 PRESSURE: 45475000 -207.808 -127.697 175.368 -127.697 -635.777 5.75624 175.368 5.75624 -450.534 GPRESSURE: 45475000 -266.85 -165.282 210.223 -109.013 -520.94 22.6099 268.523 -33.2872 -428.517 PRESSAVG: 45475000 -27.9505 -35.7705 -4.14522 -35.7705 28.1799 -34.6364 -4.14522 -34.6364 4.25096 GPRESSAVG: 45475000 -28.2085 -34.4279 -3.56087 -36.0635 29.1081 -35.2379 -4.74928 -35.3812 4.19678 TIMING: 45475000 CPU: 65710.3, 0.00978999/step Wall: 65710.3, 0.00978999/step, 12.3055 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45475000 1920.5503 10363.8963 6819.3772 84.9237 -81055.9506 328.4420 0.0000 0.0000 24577.8230 -36960.9381 312.3382 -61538.7612 -36783.1493 310.0052 -431.3732 -405.4356 350482.2498 1.4934 1.6988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45475000 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: 45475500 -21.0413 361.664 196.353 361.664 -429.121 152.558 196.353 152.558 -274.25 GPRESSURE: 45475500 -168.818 328.275 106.91 425.089 -334.117 149.349 72.2987 276.72 -162.732 PRESSAVG: 45475500 -18.058 -28.6665 -46.6677 -28.6665 15.0967 -32.7491 -46.6677 -32.7491 -2.86036 GPRESSAVG: 45475500 -20.1209 -28.6447 -47.2895 -27.557 16.4833 -32.4565 -45.4221 -32.1973 -2.30863 TIMING: 45475500 CPU: 65715.3, 0.0100096/step Wall: 65715.3, 0.0100096/step, 12.5801 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45475500 1894.2993 10491.0609 6899.3599 112.3353 -81065.1495 445.7111 0.0000 0.0000 24553.5445 -36668.8385 312.0296 -61222.3830 -36480.5083 311.6576 -241.4709 -221.8890 349801.3924 -1.9406 -1.9821 PRESSURE: 45476000 171.42 29.2996 -104.824 29.2996 153.084 -178.68 -104.824 -178.68 -76.3385 GPRESSURE: 45476000 113.593 37.0744 -210.999 171.6 89.2194 -76.5342 163.413 -231.945 51.659 PRESSAVG: 45476000 -0.677625 25.7969 12.3158 25.7969 28.7739 -28.5232 12.3158 -28.5232 8.23183 GPRESSAVG: 45476000 -0.595168 26.8392 11.4143 21.5562 28.4288 -26.7842 10.0756 -27.3229 8.59864 TIMING: 45476000 CPU: 65720.2, 0.00979897/step Wall: 65720.2, 0.00979897/step, 12.314 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45476000 1912.4630 10407.7578 6897.8597 90.7058 -81167.3406 416.9697 0.0000 0.0000 24417.3228 -37024.2620 310.2985 -61441.5847 -36846.1345 311.3646 82.7219 84.8237 349655.4721 12.1094 12.1441 LDB: ============= START OF LOAD BALANCING ============== 65723.4 LDB: ============== END OF LOAD BALANCING =============== 65723.4 LDB: =============== DONE WITH MIGRATION ================ 65723.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65723.8 LDB: Largest compute 2527 load 0.042897 is 13.0% of average load 0.329819 LDB: Average compute 0.012458 is 3.8% of average load 0.329819 LDB: TIME 65723.8 LOAD: AVG 0.329819 MAX 0.362509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65723.8 LOAD: AVG 0.329819 MAX 0.362509 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65723.8 LOAD: AVG 0.329819 MAX 0.349409 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65723.8 LDB: =============== DONE WITH MIGRATION ================ 65723.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45476500 -732.371 -210.897 -190.691 -210.897 205.5 163.586 -190.691 163.586 -222.645 GPRESSURE: 45476500 -768.474 -204.075 -136.129 -86.1131 256.024 140.374 -120.291 287.378 -168.875 PRESSAVG: 45476500 25.9168 -6.24643 2.28436 -6.24643 -21.092 -52.0268 2.28436 -52.0268 -4.15769 GPRESSAVG: 45476500 25.6309 -7.13043 1.31953 -5.88536 -21.935 -53.0226 2.93248 -52.6199 -3.93332 TIMING: 45476500 CPU: 65725.1, 0.00969431/step Wall: 65725.1, 0.00969431/step, 12.1812 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45476500 1893.1428 10405.0157 6927.8442 101.1370 -80979.9060 341.6889 0.0000 0.0000 24384.2882 -36926.7892 309.8787 -61311.0774 -36743.8232 310.9957 -249.8384 -227.1085 351522.8595 0.2224 -0.0791 PRESSURE: 45477000 485.811 -36.0591 321.006 -36.0591 222.733 207.029 321.006 207.029 1364.76 GPRESSURE: 45477000 417.097 -21.1566 275.683 69.3542 370.12 93.4669 -44.8499 343.694 1326.92 PRESSAVG: 45477000 9.51578 -20.3706 7.10855 -20.3706 -5.1924 0.619105 7.10855 0.619105 8.82214 GPRESSAVG: 45477000 10.2308 -20.459 9.31178 -21.203 -5.26746 1.34372 6.85268 0.662929 8.45496 TIMING: 45477000 CPU: 65729.9, 0.00967661/step Wall: 65729.9, 0.00967661/step, 12.1576 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45477000 1850.2910 10460.7517 6849.1650 90.9928 -81486.2155 658.4781 0.0000 0.0000 24282.2077 -37294.3293 308.5815 -61576.5371 -37123.3970 310.0877 691.1009 704.7116 348418.1489 4.3818 4.4728 PRESSURE: 45477500 277.66 218.71 -204.592 218.71 451.867 -100.877 -204.592 -100.877 520.733 GPRESSURE: 45477500 430.105 90.5933 -295.817 247.735 352.956 -127.964 -19.0306 -280.935 524.24 PRESSAVG: 45477500 -8.04202 18.0019 35.273 18.0019 68.2584 15.9714 35.273 15.9714 15.0405 GPRESSAVG: 45477500 -6.79045 18.9518 36.573 17.9237 69.0563 17.1216 36.0428 17.0264 15.8197 TIMING: 45477500 CPU: 65734.8, 0.00971115/step Wall: 65734.8, 0.00971115/step, 12.1996 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45477500 1878.4169 10516.3193 6860.5820 81.1733 -81630.1330 713.6964 0.0000 0.0000 24465.3535 -37114.5915 310.9089 -61579.9449 -36936.0359 309.4745 416.7535 435.7671 349681.0311 25.0856 26.0285 LDB: ============= START OF LOAD BALANCING ============== 65738.9 LDB: ============== END OF LOAD BALANCING =============== 65738.9 LDB: =============== DONE WITH MIGRATION ================ 65738.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65739.3 LDB: Largest compute 2514 load 0.043254 is 13.1% of average load 0.329900 LDB: Average compute 0.012475 is 3.8% of average load 0.329900 LDB: TIME 65739.3 LOAD: AVG 0.3299 MAX 0.352767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65739.3 LOAD: AVG 0.3299 MAX 0.352767 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65739.3 LOAD: AVG 0.3299 MAX 0.349373 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65739.3 LDB: =============== DONE WITH MIGRATION ================ 65739.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45478000 -711.949 -336.164 -188.197 -336.164 91.2683 -98.0269 -188.197 -98.0269 218.737 GPRESSURE: 45478000 -560.845 -466.343 -77.4902 -434.036 66.9057 -108.705 -109.005 -26.2601 186.794 PRESSAVG: 45478000 -44.8672 -61.7539 41.3173 -61.7539 17.0015 -67.3954 41.3173 -67.3954 25.7563 GPRESSAVG: 45478000 -44.7983 -61.8447 43.7344 -61.7587 16.5894 -67.8693 39.6643 -68.1101 26.8403 TIMING: 45478000 CPU: 65739.6, 0.00965687/step Wall: 65739.6, 0.00965687/step, 12.1301 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45478000 1918.0988 10389.3310 6907.4324 81.0664 -81305.1521 497.8930 0.0000 0.0000 24396.8124 -37114.5180 310.0379 -61511.3305 -36931.9293 309.3636 -133.9813 -102.3820 351038.2157 -0.7031 -0.4562 PRESSURE: 45478500 291.369 -65.938 -84.6765 -65.938 151.429 165.799 -84.6765 165.799 -161.532 GPRESSURE: 45478500 252.947 -121.028 -153.124 -184.722 225.128 298.44 -15.2664 130.098 -161.875 PRESSAVG: 45478500 -28.0826 -16.1367 -22.4537 -16.1367 -8.54387 -82.8927 -22.4537 -82.8927 6.98993 GPRESSAVG: 45478500 -28.2565 -18.6777 -23.1631 -17.0079 -9.48638 -83.7446 -22.054 -81.7891 8.57489 TIMING: 45478500 CPU: 65744.4, 0.00969051/step Wall: 65744.4, 0.00969052/step, 12.171 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45478500 1890.1019 10387.7257 6922.0032 81.2436 -81445.0975 697.0176 0.0000 0.0000 24494.7175 -36972.2882 311.2821 -61467.0056 -36790.1865 310.5198 93.7553 105.4002 351714.8487 -9.8788 -9.7227 PRESSURE: 45479000 -57.6258 76.3436 139.91 76.3436 379.077 290.031 139.91 290.031 174.713 GPRESSURE: 45479000 -52.6981 -36.1122 117.544 52.5954 323.405 266.76 134.957 -56.2739 300.45 PRESSAVG: 45479000 -79.5757 2.2133 17.6386 2.2133 49.4991 4.84751 17.6386 4.84751 3.94664 GPRESSAVG: 45479000 -79.1955 1.92729 18.9091 4.59332 49.3838 4.0473 18.3594 4.24701 2.11496 TIMING: 45479000 CPU: 65749.3, 0.00961295/step Wall: 65749.3, 0.00961295/step, 12.0723 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45479000 1915.1940 10481.3805 6886.7826 98.1103 -81448.5930 695.1540 0.0000 0.0000 24455.5296 -36916.4420 310.7841 -61371.9716 -36742.1043 310.1385 165.3879 190.3859 351761.3354 -8.7100 -9.2323 LDB: ============= START OF LOAD BALANCING ============== 65754.3 LDB: ============== END OF LOAD BALANCING =============== 65754.3 LDB: =============== DONE WITH MIGRATION ================ 65754.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65754.7 LDB: Largest compute 2527 load 0.045118 is 13.7% of average load 0.330051 LDB: Average compute 0.012434 is 3.8% of average load 0.330051 LDB: TIME 65754.7 LOAD: AVG 0.330051 MAX 0.364765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65754.7 LOAD: AVG 0.330051 MAX 0.364765 PROXIES: TOTAL 1080 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65754.7 LOAD: AVG 0.330051 MAX 0.348891 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65754.7 LDB: =============== DONE WITH MIGRATION ================ 65754.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45479500 28.6824 -9.78736 26.3304 -9.78736 -295.908 198.887 26.3304 198.887 -230.049 GPRESSURE: 45479500 28.8739 -21.5621 -10.9608 -65.5392 -208.179 -14.307 -60.2103 232.938 -245.197 PRESSAVG: 45479500 -41.7203 24.3889 -31.4148 24.3889 -10.4955 40.6833 -31.4148 40.6833 3.40718 GPRESSAVG: 45479500 -40.6588 27.3186 -30.4464 22.1016 -9.23511 39.8523 -33.8193 41.7605 4.03277 TIMING: 45479500 CPU: 65754.1, 0.00967784/step Wall: 65754.1, 0.00967784/step, 12.1524 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45479500 1940.5331 10399.5651 6972.5308 90.2125 -81037.7846 433.4441 0.0000 0.0000 24408.6915 -36792.8075 310.1888 -61201.4990 -36612.6234 310.8928 -165.7582 -141.5009 350244.8787 -16.2696 -15.2871 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 -310.994 -79.132 59.0837 -79.132 -322.102 -162.863 59.0837 -162.863 335.603 GPRESSURE: 45480000 -143.565 -44.9334 -98.9774 -29.9282 -407.111 -83.0839 -10.7805 -116.014 217.762 PRESSAVG: 45480000 1.25753 4.02315 -3.4806 4.02315 0.0608271 63.7873 -3.4806 63.7873 22.0156 GPRESSAVG: 45480000 -0.348625 0.969176 -2.99493 5.7766 0.435441 65.1099 -4.26701 63.6304 20.4973 TIMING: 45480000 CPU: 65758.9, 0.00963993/step Wall: 65758.9, 0.00963993/step, 12.1035 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45480000 1871.4733 10401.2818 6900.7117 107.7742 -81235.9716 435.6496 0.0000 0.0000 24625.8250 -36893.2560 312.9482 -61519.0810 -36710.3016 310.9579 -99.1643 -110.9713 351011.8839 7.7780 6.8614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45480000 PRESSURE: 45480500 -562.614 -300.471 -66.1857 -300.471 609.702 59.4851 -66.1857 59.4851 -255.617 GPRESSURE: 45480500 -412.616 -273.015 38.2963 -313.59 532.431 -49.4135 -40.388 -34.7559 -227.893 PRESSAVG: 45480500 -47.3442 2.74752 -12.718 2.74752 45.1042 0.782239 -12.718 0.782239 -21.0707 GPRESSAVG: 45480500 -49.8648 5.57572 -11.899 0.818033 44.9069 1.56188 -14.325 0.345324 -23.0787 TIMING: 45480500 CPU: 65763.7, 0.00966287/step Wall: 65763.7, 0.00966287/step, 12.1309 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45480500 1877.9373 10424.8427 6972.4822 109.3926 -81368.9483 664.4733 0.0000 0.0000 24328.2416 -36991.5784 309.1665 -61319.8200 -36814.5494 310.7548 -69.5095 -36.0262 350505.5786 -7.7703 -9.3455 LDB: ============= START OF LOAD BALANCING ============== 65769.8 LDB: ============== END OF LOAD BALANCING =============== 65769.8 LDB: =============== DONE WITH MIGRATION ================ 65769.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65770.2 LDB: Largest compute 2527 load 0.044092 is 13.3% of average load 0.331333 LDB: Average compute 0.012463 is 3.8% of average load 0.331333 LDB: TIME 65770.2 LOAD: AVG 0.331333 MAX 0.354919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65770.2 LOAD: AVG 0.331333 MAX 0.354919 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65770.2 LOAD: AVG 0.331333 MAX 0.35097 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65770.2 LDB: =============== DONE WITH MIGRATION ================ 65770.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45481000 211.582 -22.8346 -30.1578 -22.8346 228.459 61.3433 -30.1578 61.3433 226.814 GPRESSURE: 45481000 198.255 32.9817 -18.5187 -121.137 196.147 70.5888 22.3437 26.2772 251.905 PRESSAVG: 45481000 -25.0417 -34.8112 5.13926 -34.8112 -14.153 9.29175 5.13926 9.29175 33.6062 GPRESSAVG: 45481000 -24.6046 -34.727 5.38762 -34.341 -13.7013 10.122 4.59647 8.35108 35.0635 TIMING: 45481000 CPU: 65768.6, 0.0096946/step Wall: 65768.6, 0.0096946/step, 12.1694 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45481000 1902.8536 10557.7234 6911.3582 79.6999 -81324.7936 581.2376 0.0000 0.0000 24427.2703 -36864.6506 310.4249 -61291.9209 -36689.1479 310.2894 222.2852 215.4354 350805.7131 -1.8628 -1.0808 PRESSURE: 45481500 180.51 -296.858 -296.165 -296.858 -186.223 77.1372 -296.165 77.1372 143.387 GPRESSURE: 45481500 188.883 -360.29 -338.52 -275.911 -129.879 1.51426 -229.588 138.723 124.075 PRESSAVG: 45481500 -13.1693 20.0602 -19.4579 20.0602 29.1846 39.3831 -19.4579 39.3831 -5.10734 GPRESSAVG: 45481500 -11.1838 20.2393 -18.2441 19.66 29.2063 38.9508 -20.7868 38.3461 -5.72214 TIMING: 45481500 CPU: 65773.4, 0.00968685/step Wall: 65773.4, 0.00968685/step, 12.1583 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45481500 1907.6176 10498.2969 6852.6530 92.9512 -81693.5628 867.7280 0.0000 0.0000 24241.9483 -37232.3678 308.0698 -61474.3161 -37054.3763 310.0335 45.8912 61.0265 350460.3026 3.6360 4.1001 PRESSURE: 45482000 76.1125 -25.4614 -408.728 -25.4614 -159.253 104.321 -408.728 104.321 -605.981 GPRESSURE: 45482000 147.917 -24.8339 -87.8101 28.2388 -193.075 72.7924 -244.899 99.357 -604.825 PRESSAVG: 45482000 35.6603 42.0898 -27.773 42.0898 -38.1078 29.9216 -27.773 29.9216 7.9619 GPRESSAVG: 45482000 35.731 41.5214 -27.0764 42.2902 -38.258 28.9465 -27.7151 31.2787 7.71447 TIMING: 45482000 CPU: 65778.3, 0.00966914/step Wall: 65778.3, 0.00966914/step, 12.1348 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45482000 1944.0556 10507.8200 6862.3830 104.2330 -81488.8263 595.3037 0.0000 0.0000 24379.8350 -37095.1959 309.8221 -61475.0309 -36919.7900 309.9117 -229.7070 -216.6611 350128.5037 1.8381 1.7292 PRESSURE: 45482500 -221.699 107.689 -162.965 107.689 37.3768 -172.113 -162.965 -172.113 -457.267 GPRESSURE: 45482500 -222.037 250.755 -314.95 -99.2808 -52.1347 -129.691 -39.0988 -117.814 -342.433 PRESSAVG: 45482500 13.1985 19.5244 -40.254 19.5244 3.05605 -48.3748 -40.254 -48.3748 1.32457 GPRESSAVG: 45482500 14.2509 19.0905 -40.5114 19.1508 4.78926 -46.5638 -41.5883 -47.0218 0.584024 TIMING: 45482500 CPU: 65783.1, 0.00964242/step Wall: 65783.1, 0.00964242/step, 12.0999 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45482500 1945.2834 10356.7726 6888.9509 84.9616 -81352.7161 598.1834 0.0000 0.0000 24367.9134 -37110.6509 309.6706 -61478.5643 -36929.7210 309.7943 -213.8631 -205.5349 350287.0071 5.8597 6.5414 LDB: ============= START OF LOAD BALANCING ============== 65785.3 LDB: ============== END OF LOAD BALANCING =============== 65785.3 LDB: =============== DONE WITH MIGRATION ================ 65785.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65785.7 LDB: Largest compute 2527 load 0.043784 is 13.3% of average load 0.329948 LDB: Average compute 0.012452 is 3.8% of average load 0.329948 LDB: TIME 65785.7 LOAD: AVG 0.329948 MAX 0.35163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65785.7 LOAD: AVG 0.329948 MAX 0.35163 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65785.7 LOAD: AVG 0.329948 MAX 0.349416 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65785.7 LDB: =============== DONE WITH MIGRATION ================ 65785.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45483000 -332.295 274.12 -52.2044 274.12 -774.845 -133.574 -52.2044 -133.574 -103.913 GPRESSURE: 45483000 -295.874 13.519 -151.732 414.23 -730.845 -88.697 -116.806 -138.285 -138.897 PRESSAVG: 45483000 1.82076 74.9639 -48.6036 74.9639 -10.9155 24.692 -48.6036 24.692 2.52102 GPRESSAVG: 45483000 1.9208 73.9533 -47.2053 76.2029 -12.3318 24.1532 -46.9706 26.8236 3.07224 TIMING: 45483000 CPU: 65787.9, 0.00963632/step Wall: 65787.9, 0.00963632/step, 12.0909 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45483000 1951.3103 10480.6295 6875.8970 80.2123 -81511.0387 628.2390 0.0000 0.0000 24465.8687 -37028.8819 310.9154 -61494.7506 -36849.0138 310.5939 -403.6843 -388.5385 350186.2208 -2.1912 -2.4463 PRESSURE: 45483500 30.2807 63.6902 64.7164 63.6902 -305.269 237.604 64.7164 237.604 146.924 GPRESSURE: 45483500 -28.3373 -143.253 -20.8419 134.77 -200.503 80.1058 173.818 261.005 137.162 PRESSAVG: 45483500 49.8453 58.352 -21.106 58.352 -40.434 13.0207 -21.106 13.0207 -1.68192 GPRESSAVG: 45483500 49.5403 57.7397 -19.9845 56.9913 -38.2324 15.6138 -19.8526 12.2173 -2.37103 TIMING: 45483500 CPU: 65792.7, 0.00967724/step Wall: 65792.7, 0.00967724/step, 12.1409 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45483500 1848.5992 10576.1219 6931.1597 84.7201 -81097.8994 379.3106 0.0000 0.0000 24391.7719 -36886.2161 309.9738 -61277.9880 -36708.0240 309.7079 -42.6880 -30.5593 351321.9294 2.5764 2.9789 PRESSURE: 45484000 -97.2665 -190.021 -72.8102 -190.021 -434.105 116.338 -72.8102 116.338 -291.22 GPRESSURE: 45484000 -74.1362 -296.089 -60.369 -90.5699 -452.318 102.948 -108.507 -119.869 -251.067 PRESSAVG: 45484000 11.508 -36.1664 32.4237 -36.1664 -28.1985 21.4225 32.4237 21.4225 34.9366 GPRESSAVG: 45484000 8.6368 -34.3746 32.1241 -37.5646 -26.8697 20.4583 34.0607 23.149 35.3593 TIMING: 45484000 CPU: 65797.6, 0.00969189/step Wall: 65797.6, 0.00969189/step, 12.1579 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45484000 1918.7745 10511.5571 6892.2303 104.0500 -81508.0499 710.9706 0.0000 0.0000 24499.3061 -36871.1614 311.3404 -61370.4675 -36688.1001 310.9964 -274.1974 -259.1737 352736.7088 6.0821 5.7088 LDB: ============= START OF LOAD BALANCING ============== 65800.7 LDB: ============== END OF LOAD BALANCING =============== 65800.7 LDB: =============== DONE WITH MIGRATION ================ 65800.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65801.1 LDB: Largest compute 107 load 0.044016 is 13.4% of average load 0.329638 LDB: Average compute 0.012399 is 3.8% of average load 0.329638 LDB: TIME 65801.1 LOAD: AVG 0.329638 MAX 0.353648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65801.1 LOAD: AVG 0.329638 MAX 0.353648 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65801.1 LOAD: AVG 0.329638 MAX 0.348696 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65801.1 LDB: =============== DONE WITH MIGRATION ================ 65801.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45484500 -342.735 451.451 -562.306 451.451 205.225 74.5838 -562.306 74.5838 -3.00924 GPRESSURE: 45484500 -252.376 306.617 -500.362 403.124 214.703 185.116 -589.298 83.1069 -51.6189 PRESSAVG: 45484500 33.0628 -39.3416 8.4865 -39.3416 -24.6365 23.705 8.4865 23.705 1.3957 GPRESSAVG: 45484500 34.8681 -41.9256 10.496 -37.8803 -25.5574 23.6889 8.10879 23.9778 -0.410921 TIMING: 45484500 CPU: 65802.4, 0.00959504/step Wall: 65802.4, 0.00959504/step, 12.0351 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45484500 1857.0897 10479.1916 6876.1167 87.3201 -81420.9041 694.2151 0.0000 0.0000 24386.1251 -37040.8458 309.9021 -61426.9710 -36862.5879 310.8021 -46.8397 -29.7639 352874.3910 3.2740 2.9666 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 -221.127 -36.6985 77.87 -36.6985 444.719 121.883 77.87 121.883 -365.95 GPRESSURE: 45485000 -119.393 50.4705 203.554 -1.1934 291.766 46.0786 6.16005 46.9301 -274.034 PRESSAVG: 45485000 -15.2497 -25.7819 3.37188 -25.7819 -16.1191 39.3343 3.37188 39.3343 11.7059 GPRESSAVG: 45485000 -14.1987 -24.9989 2.75047 -25.6432 -15.3466 39.0674 3.77919 39.2201 10.8564 TIMING: 45485000 CPU: 65807.2, 0.00963989/step Wall: 65807.2, 0.00963989/step, 12.09 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45485000 1880.4729 10424.9422 6914.1976 84.8558 -81531.6629 812.7363 0.0000 0.0000 24178.0327 -37236.4255 307.2576 -61414.4582 -37065.1622 309.4805 -47.4524 -33.8871 353048.5290 -6.5543 -6.2296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45485000 PRESSURE: 45485500 727.14 190.99 -23.883 190.99 76.4902 -256.593 -23.883 -256.593 200.185 GPRESSURE: 45485500 784.297 30.3999 162.119 5.60301 147.377 -196.988 -84.5746 -259.685 210.742 PRESSAVG: 45485500 20.5247 4.85809 -21.5789 4.85809 -57.4581 -25.703 -21.5789 -25.703 -30.4956 GPRESSAVG: 45485500 19.5534 4.64081 -22.2211 4.68109 -56.7327 -24.5592 -19.4248 -25.2408 -31.729 TIMING: 45485500 CPU: 65812, 0.00965621/step Wall: 65812, 0.00965621/step, 12.1092 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45485500 1973.7379 10375.4100 6920.0279 92.7585 -81750.6632 942.9895 0.0000 0.0000 24833.9724 -36611.7671 315.5934 -61445.7395 -36439.2678 310.9811 334.6049 380.8050 349697.3709 -22.4764 -22.9694 LDB: ============= START OF LOAD BALANCING ============== 65816.2 LDB: ============== END OF LOAD BALANCING =============== 65816.2 LDB: =============== DONE WITH MIGRATION ================ 65816.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65816.5 LDB: Largest compute 2503 load 0.044652 is 13.6% of average load 0.328415 LDB: Average compute 0.012399 is 3.8% of average load 0.328415 LDB: TIME 65816.5 LOAD: AVG 0.328415 MAX 0.353274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65816.6 LOAD: AVG 0.328415 MAX 0.353274 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65816.6 LOAD: AVG 0.328415 MAX 0.346806 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65816.6 LDB: =============== DONE WITH MIGRATION ================ 65816.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45486000 392.909 3.89664 -22.7528 3.89664 623.611 -12.8106 -22.7528 -12.8106 53.9052 GPRESSURE: 45486000 422.902 -104.404 -175.967 -26.3211 607.853 95.5914 -54.4242 20.1017 99.9529 PRESSAVG: 45486000 4.44944 -7.77361 -43.5298 -7.77361 -61.732 -15.805 -43.5298 -15.805 29.929 GPRESSAVG: 45486000 4.22103 -8.52584 -45.131 -5.70257 -62.774 -16.7668 -44.7557 -15.7078 29.8601 TIMING: 45486000 CPU: 65816.9, 0.00968045/step Wall: 65816.9, 0.00968045/step, 12.1382 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45486000 1909.1718 10345.2384 6848.0289 96.7252 -81256.0316 743.3157 0.0000 0.0000 24541.6008 -36771.9509 311.8779 -61313.5517 -36594.2637 311.4635 356.8084 376.9029 352668.6408 -9.1178 -9.5643 PRESSURE: 45486500 -491.579 -55.1082 79.4181 -55.1082 -55.6032 -212.988 79.4181 -212.988 54.5252 GPRESSURE: 45486500 -386.836 97.057 165.805 -119.153 -111.709 -91.1044 30.705 -59.7421 -20.0077 PRESSAVG: 45486500 29.3205 -8.45018 -109.042 -8.45018 -58.9716 40.7374 -109.042 40.7374 0.589813 GPRESSAVG: 45486500 29.4087 -7.61258 -108.994 -7.80268 -59.1769 40.9237 -106.726 39.4174 -0.150286 TIMING: 45486500 CPU: 65821.7, 0.00970132/step Wall: 65821.7, 0.00970132/step, 12.163 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45486500 1926.8431 10411.1059 6947.8118 74.7337 -81589.0706 673.3483 0.0000 0.0000 24508.2615 -37046.9663 311.4542 -61555.2279 -36863.6497 310.9626 -164.2192 -172.8509 351723.7227 -9.6871 -9.9728 PRESSURE: 45487000 111.046 -33.5909 -64.4378 -33.5909 -91.1322 479.192 -64.4378 479.192 -376.339 GPRESSURE: 45487000 100.867 -9.53902 76.3086 228.887 -31.9426 483.3 -62.1261 381.497 -317.862 PRESSAVG: 45487000 -38.7956 17.2209 34.1547 17.2209 45.7933 -12.5725 34.1547 -12.5725 -22.7101 GPRESSAVG: 45487000 -38.5653 17.743 33.273 16.3189 46.4389 -14.3143 32.6048 -12.5184 -23.5368 TIMING: 45487000 CPU: 65826.6, 0.00967883/step Wall: 65826.6, 0.00967883/step, 12.1335 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45487000 1881.8463 10432.5963 6963.5005 89.8885 -81767.2611 697.6939 0.0000 0.0000 24502.7083 -37199.0274 311.3836 -61701.7357 -37026.8937 309.3914 -118.8084 -82.9793 350581.7590 -5.2375 -5.2211 LDB: ============= START OF LOAD BALANCING ============== 65831.7 LDB: ============== END OF LOAD BALANCING =============== 65831.7 LDB: =============== DONE WITH MIGRATION ================ 65831.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65832.1 LDB: Largest compute 2464 load 0.043275 is 13.1% of average load 0.330242 LDB: Average compute 0.012449 is 3.8% of average load 0.330242 LDB: TIME 65832.1 LOAD: AVG 0.330242 MAX 0.358188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65832.1 LOAD: AVG 0.330242 MAX 0.358188 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65832.1 LOAD: AVG 0.330242 MAX 0.348044 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65832.1 LDB: =============== DONE WITH MIGRATION ================ 65832.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45487500 -455.154 185.469 -69.1955 185.469 -366.187 23.3599 -69.1955 23.3599 -114.599 GPRESSURE: 45487500 -302.926 287.437 -111.727 262.898 -401.374 102.8 20.9076 57.1503 -139.106 PRESSAVG: 45487500 -22.5628 86.7915 -10.3304 86.7915 60.8867 -90.4866 -10.3304 -90.4866 -5.71836 GPRESSAVG: 45487500 -21.1539 87.6066 -10.4714 86.7545 61.156 -91.2236 -11.7256 -89.7656 -5.31084 TIMING: 45487500 CPU: 65831.5, 0.00978821/step Wall: 65831.5, 0.00978821/step, 12.2692 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45487500 1946.2782 10428.3850 6933.0739 89.9323 -81419.9493 422.5449 0.0000 0.0000 24606.0928 -36993.6422 312.6974 -61599.7350 -36799.1502 310.8576 -311.9798 -281.1351 350080.0120 10.8685 11.5638 PRESSURE: 45488000 -321.211 -59.4122 -171.469 -59.4122 123.782 428.027 -171.469 428.027 571.808 GPRESSURE: 45488000 -168.055 -168.123 -154.891 74.7237 15.6482 412.028 -108.983 405.251 589.759 PRESSAVG: 45488000 11.7437 58.6496 -31.7178 58.6496 30.8036 -27.5914 -31.7178 -27.5914 7.48198 GPRESSAVG: 45488000 10.9506 59.4929 -30.8077 56.6176 28.9651 -27.1825 -32.5229 -26.9175 8.0116 TIMING: 45488000 CPU: 65836.3, 0.0097048/step Wall: 65836.3, 0.0097048/step, 12.1634 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45488000 1901.7423 10484.0502 6954.6857 90.2477 -81424.9802 471.7495 0.0000 0.0000 24605.7807 -36916.7240 312.6935 -61522.5048 -36733.6361 310.8810 124.7929 145.7839 350236.6907 16.6764 15.9758 PRESSURE: 45488500 458.26 14.5635 -215.386 14.5635 448.587 -304.568 -215.386 -304.568 407.524 GPRESSURE: 45488500 549.383 -35.3966 -233.879 58.3 471.585 -187.171 -200.226 -226.37 355.981 PRESSAVG: 45488500 -2.40388 44.2553 13.9343 44.2553 53.7594 15.5559 13.9343 15.5559 -11.4034 GPRESSAVG: 45488500 -3.03592 44.5097 15.7211 45.2664 53.3179 16.2077 16.2021 15.903 -11.2796 TIMING: 45488500 CPU: 65841.2, 0.0096917/step Wall: 65841.2, 0.0096917/step, 12.1456 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45488500 1811.6996 10519.8809 6936.7262 97.0097 -81558.3573 710.1963 0.0000 0.0000 24442.6295 -37040.2151 310.6201 -61482.8446 -36859.3015 311.7541 438.1236 458.9830 350027.2731 13.3174 13.0008 LDB: ============= START OF LOAD BALANCING ============== 65847.2 LDB: ============== END OF LOAD BALANCING =============== 65847.2 LDB: =============== DONE WITH MIGRATION ================ 65847.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65847.6 LDB: Largest compute 2613 load 0.043435 is 13.2% of average load 0.329249 LDB: Average compute 0.012484 is 3.8% of average load 0.329249 LDB: TIME 65847.6 LOAD: AVG 0.329249 MAX 0.358565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65847.6 LOAD: AVG 0.329249 MAX 0.358565 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65847.6 LOAD: AVG 0.329249 MAX 0.348298 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65847.6 LDB: =============== DONE WITH MIGRATION ================ 65847.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45489000 53.0547 238.526 -191.709 238.526 -70.764 95.6758 -191.709 95.6758 285.315 GPRESSURE: 45489000 48.9528 360.64 -112.155 252.968 7.13502 59.3317 -131.113 43.4462 304.583 PRESSAVG: 45489000 -14.5184 32.0003 -53.5046 32.0003 71.1834 -3.75247 -53.5046 -3.75247 7.03192 GPRESSAVG: 45489000 -15.4851 31.4335 -52.0247 31.925 71.7967 -3.33049 -52.8684 -1.02181 6.06193 TIMING: 45489000 CPU: 65846, 0.00973969/step Wall: 65846, 0.00973969/step, 12.2044 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45489000 1864.9345 10525.9331 6931.6614 87.9393 -81452.8781 593.8914 0.0000 0.0000 24461.2795 -36987.2390 310.8571 -61448.5185 -36810.8683 311.4172 89.2018 120.2235 349402.0263 21.2323 20.7912 PRESSURE: 45489500 264.222 -211.179 271.262 -211.179 71.8469 96.5099 271.262 96.5099 210.544 GPRESSURE: 45489500 275.873 -61.7588 402.757 -87.4922 59.3647 -13.4693 35.2315 45.8578 227.149 PRESSAVG: 45489500 -9.89114 57.7126 -25.112 57.7126 21.6214 29.0563 -25.112 29.0563 -8.8274 GPRESSAVG: 45489500 -9.80891 58.2308 -24.4718 58.6126 19.6748 27.2207 -25.4096 28.1273 -8.46354 TIMING: 45489500 CPU: 65850.9, 0.00965586/step Wall: 65850.9, 0.00965586/step, 12.098 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45489500 1852.3578 10533.7859 6903.4161 85.5549 -81547.1997 735.5397 0.0000 0.0000 24445.1302 -36991.4152 310.6519 -61436.5453 -36819.0586 310.4917 182.2042 187.4624 351693.6334 0.9676 0.4674 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 118.078 -31.9225 -65.6927 -31.9225 537.104 44.5186 -65.6927 44.5186 -388.486 GPRESSURE: 45490000 168.233 -308.982 53.6737 -80.9544 575.032 345.604 -228.714 -63.7657 -352.939 PRESSAVG: 45490000 -40.3789 29.3003 23.9576 29.3003 37.3913 1.34509 23.9576 1.34509 -23.8623 GPRESSAVG: 45490000 -39.8086 30.7525 24.2223 27.8982 37.591 0.543252 23.8137 1.06413 -23.4238 TIMING: 45490000 CPU: 65855.7, 0.00963718/step Wall: 65855.7, 0.00963718/step, 12.0732 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45490000 1888.3181 10372.0148 6885.9551 97.8390 -81261.6040 690.8861 0.0000 0.0000 24309.5903 -37017.0006 308.9294 -61326.5910 -36847.4861 310.6527 88.8985 130.1088 350825.3077 -8.9500 -8.5471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45490000 PRESSURE: 45490500 535.143 84.1318 23.6498 84.1318 -0.259184 3.19285 23.6498 3.19285 -149.892 GPRESSURE: 45490500 411.555 68.9905 -0.111414 -111.194 47.3895 53.6238 76.7218 -225.33 -71.3334 PRESSAVG: 45490500 -14.6557 31.6813 -6.5009 31.6813 -1.38021 -18.9014 -6.5009 -18.9014 10.9062 GPRESSAVG: 45490500 -15.5873 34.222 -8.12262 30.2383 -0.178976 -17.6946 -6.66243 -20.3869 11.5305 TIMING: 45490500 CPU: 65860.5, 0.00956879/step Wall: 65860.5, 0.00956879/step, 11.9862 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45490500 1897.2984 10333.8864 6916.0434 101.7717 -81513.1549 736.2367 0.0000 0.0000 24287.9367 -37239.9816 308.6543 -61527.9183 -37047.1657 310.6381 128.3309 129.2038 349140.3433 -1.7099 -1.4119 LDB: ============= START OF LOAD BALANCING ============== 65862.7 LDB: ============== END OF LOAD BALANCING =============== 65862.7 LDB: =============== DONE WITH MIGRATION ================ 65862.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65863 LDB: Largest compute 2612 load 0.041911 is 12.7% of average load 0.330817 LDB: Average compute 0.012474 is 3.8% of average load 0.330817 LDB: TIME 65863 LOAD: AVG 0.330817 MAX 0.354724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65863 LOAD: AVG 0.330817 MAX 0.354724 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65863.1 LOAD: AVG 0.330817 MAX 0.350125 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65863.1 LDB: =============== DONE WITH MIGRATION ================ 65863.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45491000 -21.2618 -39.8218 211.192 -39.8218 -117.401 -124.857 211.192 -124.857 333.714 GPRESSURE: 45491000 62.7064 -3.18437 295.119 -86.4127 -25.2743 -77.3303 12.2206 -214.609 218.572 PRESSAVG: 45491000 7.89509 -33.662 -4.41217 -33.662 15.4247 10.0621 -4.41217 10.0621 -11.3797 GPRESSAVG: 45491000 9.9077 -33.1557 -3.11422 -31.7181 14.9742 9.49045 -4.11591 9.58157 -11.3437 TIMING: 45491000 CPU: 65865.3, 0.00965682/step Wall: 65865.3, 0.00965683/step, 12.0952 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45491000 1887.3283 10391.8261 6846.8913 86.2688 -81688.2469 914.9139 0.0000 0.0000 24736.8973 -36824.1212 314.3597 -61561.0184 -36650.1817 311.2882 65.0173 85.3348 351081.5721 3.9800 4.5127 PRESSURE: 45491500 28.318 -166.695 120.523 -166.695 -248.763 -208.979 120.523 -208.979 -241.202 GPRESSURE: 45491500 47.2899 -58.7482 178.978 -139.809 -166.711 -235.882 154.209 -273.209 -224.401 PRESSAVG: 45491500 -17.7698 17.1437 -24.2709 17.1437 -13.7954 -26.6356 -24.2709 -26.6356 17.2652 GPRESSAVG: 45491500 -18.1809 15.9267 -24.9449 15.199 -14.099 -26.6529 -23.0923 -27.7064 18.7126 TIMING: 45491500 CPU: 65870.1, 0.00964293/step Wall: 65870.1, 0.00964293/step, 12.0764 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45491500 1870.7186 10400.1227 6866.3832 98.2552 -81451.3658 701.0097 0.0000 0.0000 24141.3281 -37373.5483 306.7911 -61514.8764 -37197.5812 309.5249 -153.8825 -114.6072 351161.9933 -4.7667 -4.5224 PRESSURE: 45492000 310.539 -272.383 -110.239 -272.383 441.299 288.28 -110.239 288.28 164.489 GPRESSURE: 45492000 286.659 -314.557 -83.1113 -248.581 418.051 291.84 -20.5163 218.893 250.854 PRESSAVG: 45492000 59.5482 64.2326 -14.4945 64.2326 -68.1326 -31.0034 -14.4945 -31.0034 -35.0131 GPRESSAVG: 45492000 61.4112 65.8029 -13.1448 64.1826 -66.8518 -32.6826 -14.9041 -30.693 -35.397 TIMING: 45492000 CPU: 65874.9, 0.00966364/step Wall: 65874.9, 0.00966363/step, 12.101 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45492000 1922.2810 10480.4048 6844.1586 98.4719 -81777.9802 864.8219 0.0000 0.0000 24300.4115 -37267.4306 308.8128 -61567.8420 -37092.5552 309.3579 305.4419 318.5215 350205.8818 -14.5325 -13.6125 LDB: ============= START OF LOAD BALANCING ============== 65878.1 LDB: ============== END OF LOAD BALANCING =============== 65878.1 LDB: =============== DONE WITH MIGRATION ================ 65878.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65878.5 LDB: Largest compute 2607 load 0.041909 is 12.7% of average load 0.329752 LDB: Average compute 0.012447 is 3.8% of average load 0.329752 LDB: TIME 65878.5 LOAD: AVG 0.329752 MAX 0.35618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65878.5 LOAD: AVG 0.329752 MAX 0.35618 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65878.5 LOAD: AVG 0.329752 MAX 0.349238 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65878.5 LDB: =============== DONE WITH MIGRATION ================ 65878.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45492500 -334.435 -46.9632 197.887 -46.9632 175.989 -111.774 197.887 -111.774 161.362 GPRESSURE: 45492500 -219.813 86.2959 2.18946 -55.2353 127.467 -185.767 246.619 -169.402 126.163 PRESSAVG: 45492500 6.22338 3.55799 16.9867 3.55799 -19.2375 -45.8222 16.9867 -45.8222 -0.394943 GPRESSAVG: 45492500 7.54496 2.3027 17.7721 4.20917 -20.5094 -46.3582 16.9199 -45.3255 -1.97218 TIMING: 45492500 CPU: 65879.8, 0.0097134/step Wall: 65879.8, 0.0097134/step, 12.162 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45492500 1922.9855 10500.7803 6833.9863 91.0231 -81369.3777 517.9492 0.0000 0.0000 24174.0104 -37328.6430 307.2065 -61502.6533 -37149.7688 308.9342 0.9720 11.2726 350238.1444 -4.4697 -4.9789 PRESSURE: 45493000 300.117 191.22 20.4775 191.22 -14.9844 126.529 20.4775 126.529 -11.5732 GPRESSURE: 45493000 374.182 -10.0878 -68.5198 13.6725 40.862 -44.2158 46.6439 84.862 -56.2634 PRESSAVG: 45493000 66.9599 6.70297 31.3817 6.70297 -73.756 -24.1608 31.3817 -24.1608 -41.7993 GPRESSAVG: 45493000 65.1339 7.25554 32.0866 6.17808 -73.8696 -24.5797 31.859 -23.1857 -41.5497 TIMING: 45493000 CPU: 65884.6, 0.00959839/step Wall: 65884.6, 0.00959839/step, 12.0166 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45493000 1914.5453 10502.4462 6947.5646 87.5531 -81340.0218 590.4464 0.0000 0.0000 24150.1082 -37147.3580 306.9027 -61297.4661 -36981.3701 309.7000 91.1865 119.5935 348934.4931 -16.1985 -16.7618 PRESSURE: 45493500 -22.8933 -4.7971 14.897 -4.7971 106.299 -115.243 14.897 -115.243 -143.695 GPRESSURE: 45493500 50.5657 71.4418 128.905 14.7578 54.5484 24.2486 96.6311 -23.7054 -2.52859 PRESSAVG: 45493500 52.9408 33.0596 46.3754 33.0596 -25.4957 -24.9193 46.3754 -24.9193 6.13108 GPRESSAVG: 45493500 53.621 34.4473 47.2294 32.6735 -25.7537 -25.5976 45.2606 -25.3652 6.99999 TIMING: 45493500 CPU: 65889.4, 0.00967448/step Wall: 65889.4, 0.00967448/step, 12.1106 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45493500 1943.2393 10489.0625 6892.8261 92.7985 -81442.9298 671.4608 0.0000 0.0000 24306.1361 -37047.4065 308.8855 -61353.5426 -36868.7723 309.8619 -20.0963 34.1952 349400.6861 11.1921 11.6224 LDB: ============= START OF LOAD BALANCING ============== 65893.5 LDB: ============== END OF LOAD BALANCING =============== 65893.5 LDB: =============== DONE WITH MIGRATION ================ 65893.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65893.9 LDB: Largest compute 2547 load 0.045353 is 13.7% of average load 0.331430 LDB: Average compute 0.012502 is 3.8% of average load 0.331430 LDB: TIME 65893.9 LOAD: AVG 0.33143 MAX 0.359163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65893.9 LOAD: AVG 0.33143 MAX 0.359163 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65893.9 LOAD: AVG 0.33143 MAX 0.35111 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65893.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65894 PRESSURE: 45494000 -132.185 -52.8938 -459.439 -52.8938 284.736 -23.8369 -459.439 -23.8369 127.124 GPRESSURE: 45494000 -6.01363 -34.9934 -503.543 -178.555 245.547 82.0008 -310.453 -169.57 94.0187 PRESSAVG: 45494000 6.55689 21.1785 29.4495 21.1785 1.48507 -52.7447 29.4495 -52.7447 -21.2672 GPRESSAVG: 45494000 7.07599 20.9361 28.344 19.8866 1.43943 -51.2949 29.2783 -52.7677 -20.5234 TIMING: 45494000 CPU: 65894.3, 0.00965848/step Wall: 65894.3, 0.00965848/step, 12.0892 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45494000 1917.1320 10404.4849 6889.4905 97.0503 -81154.2461 454.3993 0.0000 0.0000 24314.5544 -37077.1347 308.9925 -61391.6891 -36902.3671 309.5994 93.2249 111.1841 351624.8336 -4.4084 -4.0026 PRESSURE: 45494500 185.933 38.7799 -28.1559 38.7799 -280.591 220.994 -28.1559 220.994 121.92 GPRESSURE: 45494500 109.316 150.995 -131.726 -67.6476 -252.613 274.097 37.631 226.893 192.182 PRESSAVG: 45494500 -42.4411 -18.3603 76.5291 -18.3603 -6.52975 -32.7888 76.5291 -32.7888 1.16773 GPRESSAVG: 45494500 -44.4164 -19.1432 77.04 -16.5671 -5.76941 -33.428 76.1563 -33.5275 1.26099 TIMING: 45494500 CPU: 65899.1, 0.00959046/step Wall: 65899.1, 0.00959046/step, 12.0027 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45494500 1903.4025 10382.7816 6900.6735 87.9227 -81530.7063 772.6269 0.0000 0.0000 24330.2304 -37153.0687 309.1917 -61483.2991 -36979.9627 309.4723 9.0871 16.2951 350274.2254 -15.9344 -16.3083 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 200.115 426.99 -129.201 426.99 -160.367 -167.406 -129.201 -167.406 -349.201 GPRESSURE: 45495000 295.474 348.785 -94.3386 339.366 -211.702 -47.7748 79.3399 -184.485 -358.834 PRESSAVG: 45495000 -16.6318 20.4542 42.7094 20.4542 -65.1701 17.8143 42.7094 17.8143 8.07839 GPRESSAVG: 45495000 -14.7296 22.0928 44.6338 20.8113 -66.608 17.7762 44.5609 18.6477 8.96643 TIMING: 45495000 CPU: 65903.9, 0.00966109/step Wall: 65903.9, 0.00966109/step, 12.0898 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45495000 1873.9347 10424.1134 6910.8970 88.9842 -81467.2008 548.1700 0.0000 0.0000 24627.0297 -36994.0718 312.9635 -61621.1015 -36814.3735 310.1278 -103.1512 -91.6871 349292.6972 -24.5745 -24.1237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45495000 LDB: ============= START OF LOAD BALANCING ============== 65909 LDB: ============== END OF LOAD BALANCING =============== 65909 LDB: =============== DONE WITH MIGRATION ================ 65909 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65909.4 LDB: Largest compute 2807 load 0.041048 is 12.4% of average load 0.330872 LDB: Average compute 0.012497 is 3.8% of average load 0.330872 LDB: TIME 65909.4 LOAD: AVG 0.330872 MAX 0.356301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65909.4 LOAD: AVG 0.330872 MAX 0.356301 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65909.4 LOAD: AVG 0.330872 MAX 0.347678 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65909.4 LDB: =============== DONE WITH MIGRATION ================ 65909.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45495500 -75.2809 59.9529 117.745 59.9529 333.077 37.7505 117.745 37.7505 212.599 GPRESSURE: 45495500 -2.01337 50.1316 108.168 18.6591 315.496 224.838 315 21.6159 203.27 PRESSAVG: 45495500 55.4214 7.32265 36.2583 7.32265 -59.3573 37.5441 36.2583 37.5441 10.7414 GPRESSAVG: 45495500 54.8642 8.07413 36.7128 5.64211 -58.949 37.328 37.4807 38.493 9.9408 TIMING: 45495500 CPU: 65908.7, 0.00966596/step Wall: 65908.7, 0.00966596/step, 12.0945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45495500 1891.3768 10333.8414 6916.1059 86.0429 -81385.0737 719.3345 0.0000 0.0000 24351.6332 -37086.7390 309.4637 -61438.3722 -36909.2287 309.7602 156.7984 172.2508 349624.9336 2.2685 1.9520 PRESSURE: 45496000 -100.584 207.437 131.368 207.437 163.129 189.624 131.368 189.624 547.438 GPRESSURE: 45496000 53.8664 156.267 166.823 143.422 93.4409 186.411 -119.246 16.5349 548.002 PRESSAVG: 45496000 41.8542 -2.60543 1.54145 -2.60543 -16.992 1.26012 1.54145 1.26012 26.0708 GPRESSAVG: 45496000 43.305 -2.95255 3.04775 -2.40099 -18.007 3.26467 1.10142 0.426776 26.196 TIMING: 45496000 CPU: 65913.6, 0.00965703/step Wall: 65913.6, 0.00965703/step, 12.082 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45496000 1968.5708 10497.7877 6875.7464 82.9612 -81307.3727 711.8387 0.0000 0.0000 24461.8102 -36708.6577 310.8639 -61170.4679 -36541.6801 310.6493 203.3276 231.7697 350561.7004 16.9777 17.1647 PRESSURE: 45496500 -97.7188 -295.105 -0.481408 -295.105 -38.2726 -300.16 -0.481408 -300.16 308.528 GPRESSURE: 45496500 -95.6027 -165.531 -82.8253 -316.138 65.1185 -392.264 -31.8087 -224.23 291.444 PRESSAVG: 45496500 77.899 29.0724 29.735 29.0724 -1.43839 12.627 29.735 12.627 1.15526 GPRESSAVG: 45496500 78.7474 28.7406 29.5043 28.6514 -2.37219 11.041 29.4985 12.6242 0.706939 TIMING: 45496500 CPU: 65918.4, 0.00973414/step Wall: 65918.4, 0.00973414/step, 12.1771 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45496500 1921.4872 10401.3309 6900.9585 82.3342 -81464.2705 656.4094 0.0000 0.0000 24567.8679 -36933.8824 312.2117 -61501.7504 -36751.1875 311.5342 57.5121 86.9865 348920.2344 25.8719 25.6941 LDB: ============= START OF LOAD BALANCING ============== 65924.5 LDB: ============== END OF LOAD BALANCING =============== 65924.5 LDB: =============== DONE WITH MIGRATION ================ 65924.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65924.9 LDB: Largest compute 2547 load 0.043881 is 13.3% of average load 0.329103 LDB: Average compute 0.012474 is 3.8% of average load 0.329103 LDB: TIME 65924.9 LOAD: AVG 0.329103 MAX 0.360996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65924.9 LOAD: AVG 0.329103 MAX 0.360996 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65924.9 LOAD: AVG 0.329103 MAX 0.348584 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65924.9 LDB: =============== DONE WITH MIGRATION ================ 65924.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45497000 -236.324 436.266 -368.541 436.266 -263.259 -510.513 -368.541 -510.513 -741.425 GPRESSURE: 45497000 -162.759 315.561 -313.995 445.856 -362.431 -405.849 -364.821 -329.686 -626.413 PRESSAVG: 45497000 59.2697 36.1258 -19.5064 36.1258 -34.0195 -65.791 -19.5064 -65.791 -13.8681 GPRESSAVG: 45497000 59.621 36.9712 -19.6514 37.5596 -33.2463 -66.8723 -19.9674 -66.3813 -14.4758 TIMING: 45497000 CPU: 65923.3, 0.00974155/step Wall: 65923.3, 0.00974155/step, 12.1851 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45497000 1958.2581 10462.6646 6903.4433 104.2243 -80981.6892 425.6661 0.0000 0.0000 24459.6909 -36667.7419 310.8369 -61127.4328 -36493.0313 311.5192 -413.6694 -383.8676 350218.5883 3.7940 3.9663 PRESSURE: 45497500 -1.9374 -53.9077 -123.883 -53.9077 -69.7414 -115.955 -123.883 -115.955 -250.967 GPRESSURE: 45497500 52.8214 107.845 -9.99869 -62.4543 -5.02392 63.0144 -219.515 10.4487 -321.685 PRESSAVG: 45497500 43.6166 50.3807 -14.1809 50.3807 -46.8195 31.5032 -14.1809 31.5032 14.7311 GPRESSAVG: 45497500 44.966 50.4082 -16.3259 49.3717 -48.241 29.217 -12.6508 32.5019 14.4444 TIMING: 45497500 CPU: 65928.1, 0.00969356/step Wall: 65928.1, 0.00969356/step, 12.1237 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45497500 1911.4790 10400.8696 6963.6125 91.3467 -81332.0997 615.4814 0.0000 0.0000 24529.7498 -36819.5608 311.7273 -61349.3106 -36638.9162 311.1560 -107.5486 -91.2959 351179.7349 3.8427 3.7231 PRESSURE: 45498000 283.092 -39.2889 -110.112 -39.2889 342.307 287.246 -110.112 287.246 -668.57 GPRESSURE: 45498000 216.496 -61.3361 -163.491 -57.701 433.949 123.074 -53.0193 357.17 -717.751 PRESSAVG: 45498000 64.6653 -38.3667 -26.9685 -38.3667 -32.2105 76.1992 -26.9685 76.1992 25.1028 GPRESSAVG: 45498000 64.384 -37.7081 -28.5782 -37.7408 -32.5114 77.87 -28.2601 75.938 25.0671 TIMING: 45498000 CPU: 65933, 0.00975168/step Wall: 65933, 0.00975168/step, 12.195 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45498000 1944.4511 10441.9702 6949.7037 88.1339 -81410.4119 613.5653 0.0000 0.0000 24391.2893 -36981.2984 309.9677 -61372.5876 -36794.2199 311.4894 -14.3904 -22.4354 350326.2782 19.1859 18.9799 PRESSURE: 45498500 44.3518 241.379 -390.753 241.379 -626.386 90.5144 -390.753 90.5144 -405.495 GPRESSURE: 45498500 29.4558 30.0943 -368.124 194.392 -601.192 61.1279 -465.618 155.222 -352.376 PRESSAVG: 45498500 -8.13327 20.0799 -25.2912 20.0799 -45.7108 21.0584 -25.2912 21.0584 -8.42716 GPRESSAVG: 45498500 -7.81848 19.5286 -24.6619 21.2834 -46.2102 22.8018 -25.5416 20.5906 -8.92326 TIMING: 45498500 CPU: 65937.9, 0.00971124/step Wall: 65937.9, 0.00971124/step, 12.1431 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45498500 1940.1723 10460.9177 6930.4602 84.0420 -81250.9629 649.6885 0.0000 0.0000 24307.6065 -36878.0756 308.9042 -61185.6821 -36695.9622 310.9635 -329.1764 -308.0374 351469.6874 -20.7571 -20.9840 LDB: ============= START OF LOAD BALANCING ============== 65940.1 LDB: ============== END OF LOAD BALANCING =============== 65940.1 LDB: =============== DONE WITH MIGRATION ================ 65940.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65940.4 LDB: Largest compute 2527 load 0.047564 is 14.4% of average load 0.329830 LDB: Average compute 0.012460 is 3.8% of average load 0.329830 LDB: TIME 65940.5 LOAD: AVG 0.32983 MAX 0.35891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65940.5 LOAD: AVG 0.32983 MAX 0.35891 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65940.5 LOAD: AVG 0.32983 MAX 0.349368 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65940.5 LDB: =============== DONE WITH MIGRATION ================ 65940.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45499000 19.4078 -246.548 11.0617 -246.548 153.152 120.762 11.0617 120.762 273.192 GPRESSURE: 45499000 141.331 -130.181 -39.6662 -107.13 94.9751 76.7553 -11.9928 183.576 209.385 PRESSAVG: 45499000 99.3183 8.55309 -110.076 8.55309 -91.0091 -14.1226 -110.076 -14.1226 -8.72267 GPRESSAVG: 45499000 99.7111 9.49883 -110.684 9.37744 -89.9525 -14.3883 -111.176 -12.1255 -8.1709 TIMING: 45499000 CPU: 65942.7, 0.00967975/step Wall: 65942.7, 0.00967975/step, 12.1024 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45499000 1908.2055 10494.1626 6976.9006 91.2220 -81430.5620 494.1835 0.0000 0.0000 24445.3643 -37020.5236 310.6549 -61465.8878 -36847.5133 310.8538 148.5839 148.5635 349459.9163 -0.1378 0.5292 PRESSURE: 45499500 -239.449 -99.4385 75.1201 -99.4385 49.6716 119.055 75.1201 119.055 -425.606 GPRESSURE: 45499500 -160.005 -110.325 27.3618 -148.069 121.561 152.364 -27.8292 262.781 -509.917 PRESSAVG: 45499500 -20.4956 -20.5986 -30.0259 -20.5986 74.2647 37.0539 -30.0259 37.0539 -8.63971 GPRESSAVG: 45499500 -19.333 -20.1612 -29.83 -20.0546 74.6874 37.2147 -33.0048 37.5775 -9.58982 TIMING: 45499500 CPU: 65947.6, 0.00970919/step Wall: 65947.6, 0.00970919/step, 12.1378 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45499500 1952.3107 10483.4893 6942.3687 99.9396 -81241.1500 367.9379 0.0000 0.0000 24526.0165 -36869.0873 311.6798 -61395.1038 -36682.6118 311.1670 -205.1276 -182.7869 349751.1379 15.0431 15.2549 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 -370.475 212.574 174.641 212.574 -70.1783 -102.848 174.641 -102.848 -258.748 GPRESSURE: 45500000 -270.329 -11.5353 292.754 157.271 -186.815 -53.3873 29.4766 -3.87751 -207.277 PRESSAVG: 45500000 10.6369 -10.8871 26.1433 -10.8871 9.48284 -6.81322 26.1433 -6.81322 26.5797 GPRESSAVG: 45500000 11.1796 -11.6178 26.5122 -11.1722 10.8776 -9.55785 26.7089 -5.62823 26.9178 TIMING: 45500000 CPU: 65952.4, 0.00971237/step Wall: 65952.4, 0.00971237/step, 12.1405 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45500000 1878.6417 10552.8755 6873.0287 94.1295 -81239.9928 403.4551 0.0000 0.0000 24391.2101 -37046.6522 309.9667 -61437.8623 -36862.0306 310.3394 -233.1339 -221.4737 350029.8926 15.5665 16.3250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500000 LDB: ============= START OF LOAD BALANCING ============== 65955.6 LDB: ============== END OF LOAD BALANCING =============== 65955.6 LDB: =============== DONE WITH MIGRATION ================ 65955.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65956 LDB: Largest compute 107 load 0.042916 is 13.0% of average load 0.331259 LDB: Average compute 0.012470 is 3.8% of average load 0.331259 LDB: TIME 65956 LOAD: AVG 0.331259 MAX 0.357434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65956 LOAD: AVG 0.331259 MAX 0.357434 PROXIES: TOTAL 1079 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65956 LOAD: AVG 0.331259 MAX 0.350822 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65956 LDB: =============== DONE WITH MIGRATION ================ 65956 Info: useSync: 1 useProxySync: 0 PRESSURE: 45500500 -415.848 -157.844 -113.296 -157.844 -149.983 167.737 -113.296 167.737 213.006 GPRESSURE: 45500500 -401.375 -310.698 -177.593 -40.377 -112.302 228.355 -83.4949 -136.816 213.091 PRESSAVG: 45500500 -40.4255 -26.5857 5.0971 -26.5857 71.8782 32.9695 5.0971 32.9695 12.4974 GPRESSAVG: 45500500 -38.8912 -25.6976 4.22825 -26.4278 72.5032 33.8948 5.02595 30.8654 9.50339 TIMING: 45500500 CPU: 65957.3, 0.00973506/step Wall: 65957.3, 0.00973506/step, 12.1675 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45500500 1949.7773 10557.6900 6887.9887 91.9070 -81298.9829 476.7126 0.0000 0.0000 24343.6247 -36991.2827 309.3620 -61334.9073 -36810.7453 310.5739 -117.6083 -100.1955 349263.5057 14.6500 14.3718 PRESSURE: 45501000 -675.307 39.5411 -181.063 39.5411 -7.41167 -30.653 -181.063 -30.653 -85.0293 GPRESSURE: 45501000 -612.883 34.0803 -161.822 -90.8112 -3.53386 -161.367 2.16094 -57.036 -108.636 PRESSAVG: 45501000 40.4719 -34.4066 -26.6792 -34.4066 -16.6313 1.0244 -26.6792 1.0244 11.4867 GPRESSAVG: 45501000 40.04 -33.8779 -26.0967 -36.1864 -17.5578 -0.375671 -25.234 3.06194 13.3732 TIMING: 45501000 CPU: 65962.1, 0.0096744/step Wall: 65962.1, 0.0096744/step, 12.0903 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45501000 1910.1754 10478.8815 6915.6028 92.3646 -81357.3332 478.2752 0.0000 0.0000 24340.3972 -37141.6365 309.3209 -61482.0337 -36961.9864 311.5104 -255.9161 -241.6843 349005.8928 11.7758 11.9518 PRESSURE: 45501500 -290.614 57.9306 -296.803 57.9306 -290.311 -118.6 -296.803 -118.6 -274.695 GPRESSURE: 45501500 -167.816 133.409 -159.589 58.1389 -281.467 -120.723 -245.386 -11.1567 -319.648 PRESSAVG: 45501500 -23.5982 -58.5008 -50.6055 -58.5008 46.0326 -20.4243 -50.6055 -20.4243 19.054 GPRESSAVG: 45501500 -23.8999 -58.6987 -50.1685 -57.188 45.0463 -20.1402 -51.5904 -19.8356 20.2858 TIMING: 45501500 CPU: 65967, 0.00975056/step Wall: 65967, 0.00975056/step, 12.1841 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45501500 1934.2688 10420.3143 6956.2032 87.5836 -81290.8938 583.5339 0.0000 0.0000 24408.9892 -36900.0008 310.1926 -61308.9901 -36727.8349 310.1200 -285.2066 -256.3102 350192.6303 13.8294 13.8107 LDB: ============= START OF LOAD BALANCING ============== 65971.1 LDB: ============== END OF LOAD BALANCING =============== 65971.1 LDB: =============== DONE WITH MIGRATION ================ 65971.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65971.5 LDB: Largest compute 2527 load 0.042433 is 12.9% of average load 0.328455 LDB: Average compute 0.012424 is 3.8% of average load 0.328455 LDB: TIME 65971.5 LOAD: AVG 0.328455 MAX 0.355534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65971.5 LOAD: AVG 0.328455 MAX 0.355534 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65971.5 LOAD: AVG 0.328455 MAX 0.34798 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65971.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65971.5 PRESSURE: 45502000 -113.255 -458.923 335.152 -458.923 -146.48 15.7564 335.152 15.7564 365.968 GPRESSURE: 45502000 -43.7372 -366.539 436.18 -378.003 -84.4429 46.2389 243.816 15.5756 403.838 PRESSAVG: 45502000 -57.8287 10.3199 20.7484 10.3199 34.1758 -29.5572 20.7484 -29.5572 -0.312515 GPRESSAVG: 45502000 -57.6357 11.2108 20.7251 8.7093 35.5885 -28.3354 19.4152 -29.618 -0.330067 TIMING: 45502000 CPU: 65971.8, 0.00962927/step Wall: 65971.8, 0.00962927/step, 12.0312 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45502000 1875.7028 10557.7797 6917.1897 90.3018 -81163.9980 663.4974 0.0000 0.0000 24621.1452 -36438.3815 312.8887 -61059.5267 -36255.9731 311.7789 35.4107 91.8861 352800.8742 -7.9885 -7.4591 PRESSURE: 45502500 105.28 200.897 -346.81 200.897 -185.944 -60.7341 -346.81 -60.7341 -183.39 GPRESSURE: 45502500 216.362 56.323 -355.09 33.5526 -277.025 -92.2649 -100.45 25.7303 -101.929 PRESSAVG: 45502500 -36.3676 -9.58145 -42.7561 -9.58145 3.29775 11.4688 -42.7561 11.4688 19.3985 GPRESSAVG: 45502500 -34.8109 -8.08342 -43.5218 -10.6714 2.18663 11.715 -41.8511 11.9167 19.8744 TIMING: 45502500 CPU: 65976.6, 0.00964633/step Wall: 65976.6, 0.00964632/step, 12.0512 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45502500 1956.6131 10404.9683 6914.5135 97.5328 -81397.7355 663.6680 0.0000 0.0000 24314.6877 -37045.7520 308.9942 -61360.4397 -36862.8058 311.3612 -88.0178 -54.1975 351191.3292 -4.5571 -4.2500 PRESSURE: 45503000 -378.144 28.273 -205.927 28.273 465.567 151.321 -205.927 151.321 -433.152 GPRESSURE: 45503000 -267.789 80.9975 -132.826 -7.10787 470.591 238.071 -267.771 137.971 -502.293 PRESSAVG: 45503000 18.5375 -14.0585 -3.22478 -14.0585 -9.14947 12.2599 -3.22478 12.2599 -24.8633 GPRESSAVG: 45503000 17.2898 -11.2765 -3.94714 -12.8343 -7.8065 12.7274 -1.38981 10.4494 -24.0836 TIMING: 45503000 CPU: 65981.5, 0.00962939/step Wall: 65981.5, 0.00962939/step, 12.0287 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45503000 1944.0041 10413.6768 6897.8157 87.8046 -81162.4635 529.9754 0.0000 0.0000 24342.6691 -36946.5177 309.3498 -61289.1868 -36770.1085 310.3524 -115.2434 -99.8302 351107.2846 -5.1584 -4.8668 LDB: ============= START OF LOAD BALANCING ============== 65986.5 LDB: ============== END OF LOAD BALANCING =============== 65986.5 LDB: =============== DONE WITH MIGRATION ================ 65986.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65986.9 LDB: Largest compute 2527 load 0.044304 is 13.4% of average load 0.331230 LDB: Average compute 0.012484 is 3.8% of average load 0.331230 LDB: TIME 65986.9 LOAD: AVG 0.33123 MAX 0.360505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 65986.9 LOAD: AVG 0.33123 MAX 0.360505 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 65986.9 LOAD: AVG 0.33123 MAX 0.350675 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 65986.9 LDB: =============== DONE WITH MIGRATION ================ 65986.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45503500 256.664 -301.974 566.697 -301.974 297.803 174.165 566.697 174.165 432.106 GPRESSURE: 45503500 147.572 -164.207 529.738 -164.634 448.543 115.998 502.898 226.671 410.394 PRESSAVG: 45503500 62.3828 -11.5237 -3.2581 -11.5237 -53.5587 6.5498 -3.2581 6.5498 6.16802 GPRESSAVG: 45503500 63.3129 -13.2223 -2.01117 -10.163 -52.1049 6.7543 -4.22936 5.97142 5.93321 TIMING: 45503500 CPU: 65986.3, 0.00963647/step Wall: 65986.3, 0.00963646/step, 12.0362 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45503500 1887.4067 10529.2190 6951.6007 88.6192 -81625.4400 750.2205 0.0000 0.0000 24397.6365 -37020.7375 310.0483 -61418.3740 -36839.6250 310.6660 328.8577 335.5027 349743.6065 4.9974 5.7137 PRESSURE: 45504000 -735.379 3.10931 224.285 3.10931 530.238 67.5951 224.285 67.5951 101.129 GPRESSURE: 45504000 -564.097 6.68381 192.956 -10.4178 395.519 125.455 117.997 50.7537 109.354 PRESSAVG: 45504000 -12.3744 14.4243 -34.5013 14.4243 3.72863 8.95228 -34.5013 8.95228 6.29618 GPRESSAVG: 45504000 -11.5982 16.31 -34.6127 13.9993 0.898446 5.26591 -33.2889 8.5814 7.37371 TIMING: 45504000 CPU: 65991.1, 0.00970621/step Wall: 65991.1, 0.00970621/step, 12.122 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45504000 1865.1771 10519.9532 6929.6692 81.7107 -81490.2031 593.4748 0.0000 0.0000 24378.9233 -37121.2948 309.8105 -61500.2182 -36953.2412 310.2672 -34.6707 -19.7415 349703.9441 -0.7832 -1.1087 PRESSURE: 45504500 -350.751 0.284397 246.685 0.284397 -85.0371 -201.07 246.685 -201.07 -559.527 GPRESSURE: 45504500 -203.472 96.871 29.0053 -120.861 18.0906 -112.699 103.371 -359.971 -676.137 PRESSAVG: 45504500 11.1184 -7.96319 44.9851 -7.96319 -72.4951 21.9513 44.9851 21.9513 -11.0922 GPRESSAVG: 45504500 11.5951 -8.14241 42.7475 -8.4993 -72.5707 20.9244 46.0262 20.6401 -10.5158 TIMING: 45504500 CPU: 65996, 0.00968049/step Wall: 65996, 0.00968049/step, 12.0885 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45504500 1942.2846 10317.5430 6914.0763 93.2837 -81605.3520 837.7795 0.0000 0.0000 24419.1175 -37081.2674 310.3213 -61500.3849 -36908.5270 309.8354 -331.7716 -287.1728 349843.6358 -24.1563 -23.8305 LDB: ============= START OF LOAD BALANCING ============== 66002 LDB: ============== END OF LOAD BALANCING =============== 66002 LDB: =============== DONE WITH MIGRATION ================ 66002 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66002.4 LDB: Largest compute 2613 load 0.044115 is 13.4% of average load 0.329547 LDB: Average compute 0.012438 is 3.8% of average load 0.329547 LDB: TIME 66002.4 LOAD: AVG 0.329547 MAX 0.364891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66002.4 LOAD: AVG 0.329547 MAX 0.364891 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66002.4 LOAD: AVG 0.329547 MAX 0.348764 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66002.4 LDB: =============== DONE WITH MIGRATION ================ 66002.4 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 -450.332 -26.5923 -271.914 -26.5923 240.346 125.558 -271.914 125.558 713.117 GPRESSURE: 45505000 -436.186 7.21621 -115.203 46.7303 217.978 153.806 -364.846 222.059 845.61 PRESSAVG: 45505000 67.6871 17.1414 30.4235 17.1414 -47.8267 73.0629 30.4235 73.0629 -1.37816 GPRESSAVG: 45505000 68.2082 16.4915 30.6722 17.0613 -50.2644 73.0369 28.3417 73.0544 0.898948 TIMING: 45505000 CPU: 66000.8, 0.00972939/step Wall: 66000.8, 0.00972939/step, 12.1482 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45505000 1892.6832 10315.6553 6861.5784 88.9815 -81307.0096 496.4640 0.0000 0.0000 24272.3031 -37379.3441 308.4556 -61651.6472 -37203.9344 309.6929 167.7102 209.1340 350927.3740 6.1607 6.2809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45505000 PRESSURE: 45505500 134.922 20.6794 128.253 20.6794 299.167 461.681 128.253 461.681 548.962 GPRESSURE: 45505500 14.6894 -135.469 -58.0839 29.4929 422.775 445.008 342.24 417.407 611.607 PRESSAVG: 45505500 81.2415 8.54106 14.0396 8.54106 -4.26115 -26.8048 14.0396 -26.8048 -14.1771 GPRESSAVG: 45505500 80.1615 8.29294 13.8116 11.2282 -3.72452 -26.7911 14.0051 -27.5361 -13.2921 TIMING: 45505500 CPU: 66005.7, 0.00966707/step Wall: 66005.7, 0.00966707/step, 12.0691 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45505500 1901.3784 10387.7616 6878.5823 81.8300 -81476.8451 763.5986 0.0000 0.0000 24409.8523 -37053.8419 310.2036 -61463.6942 -36886.9708 309.0047 327.6836 349.6907 350284.5133 20.9344 21.0483 PRESSURE: 45506000 -199.533 -77.8069 281.803 -77.8069 -526.776 -24.0459 281.803 -24.0459 -284.583 GPRESSURE: 45506000 -59.1412 -18.4927 111.891 -49.1792 -475.003 105.772 226.43 -18.152 -377.804 PRESSAVG: 45506000 42.0591 18.1549 19.0796 18.1549 -75.7201 -39.8477 19.0796 -39.8477 -27.2665 GPRESSAVG: 45506000 43.0979 18.4309 20.4187 18.5473 -75.642 -40.0761 19.0472 -39.3299 -26.4385 TIMING: 45506000 CPU: 66010.5, 0.00966377/step Wall: 66010.5, 0.00966377/step, 12.0636 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45506000 1958.3951 10477.4181 6870.3978 94.1303 -81451.7283 653.3570 0.0000 0.0000 24316.7710 -37081.2591 309.0207 -61398.0300 -36910.1439 310.4743 -336.9639 -303.9826 350266.4475 -20.3092 -19.6609 PRESSURE: 45506500 -204.458 -276.078 -101.842 -276.078 -404.072 162.935 -101.842 162.935 -8.15416 GPRESSURE: 45506500 -99.1869 -355.149 -234.377 -457.399 -392.857 82.9469 283.033 33.5643 -33.0467 PRESSAVG: 45506500 53.6308 -13.3768 -0.205356 -13.3768 -73.6686 -10.4085 -0.205356 -10.4085 -2.84591 GPRESSAVG: 45506500 53.7671 -14.6567 -2.52787 -15.9556 -73.3692 -9.36187 1.61084 -9.78384 -4.95068 TIMING: 45506500 CPU: 66015.4, 0.00978435/step Wall: 66015.4, 0.00978435/step, 12.2128 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45506500 1885.2201 10323.7789 6872.3971 98.2023 -81379.0610 497.0431 0.0000 0.0000 24448.3715 -37254.0479 310.6931 -61702.4194 -37065.6013 309.5555 -205.5615 -175.0303 350627.3880 -7.6279 -8.1843 LDB: ============= START OF LOAD BALANCING ============== 66017.6 LDB: ============== END OF LOAD BALANCING =============== 66017.6 LDB: =============== DONE WITH MIGRATION ================ 66017.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66018 LDB: Largest compute 2527 load 0.044032 is 13.3% of average load 0.330042 LDB: Average compute 0.012461 is 3.8% of average load 0.330042 LDB: TIME 66018 LOAD: AVG 0.330042 MAX 0.355547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66018 LOAD: AVG 0.330042 MAX 0.355547 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66018 LOAD: AVG 0.330042 MAX 0.349573 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66018 LDB: =============== DONE WITH MIGRATION ================ 66018 Info: useSync: 1 useProxySync: 0 PRESSURE: 45507000 140.595 299.25 184.587 299.25 -316.604 -107.392 184.587 -107.392 34.9094 GPRESSURE: 45507000 60.325 189.395 106.499 335.582 -226.418 -188.411 100.931 -110.512 74.588 PRESSAVG: 45507000 -1.09519 -6.32885 11.6435 -6.32885 4.86614 -29.8509 11.6435 -29.8509 16.9947 GPRESSAVG: 45507000 -0.948265 -6.64335 10.9012 -4.42306 4.11545 -31.6628 9.81824 -28.6119 18.228 TIMING: 45507000 CPU: 66020.2, 0.00966598/step Wall: 66020.2, 0.00966598/step, 12.0637 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45507000 1851.9086 10478.3285 6899.7286 79.2788 -81667.0726 573.8810 0.0000 0.0000 24562.2140 -37221.7332 312.1398 -61783.9472 -37039.9942 310.2568 -47.0332 -30.5017 348708.5677 6.9219 7.1317 PRESSURE: 45507500 -199.557 -108.33 51.8529 -108.33 101.942 97.2649 51.8529 97.2649 308.612 GPRESSURE: 45507500 -68.6393 -30.3882 95.5709 -217.764 16.455 91.0476 123.442 203.016 293.274 PRESSAVG: 45507500 50.8076 14.9662 3.05664 14.9662 -47.3001 -92.1955 3.05664 -92.1955 10.2744 GPRESSAVG: 45507500 51.4514 14.4481 1.55356 14.1328 -47.6351 -91.5302 3.89812 -91.3921 10.0037 TIMING: 45507500 CPU: 66025.1, 0.00969825/step Wall: 66025.1, 0.00969825/step, 12.1026 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45507500 1923.1299 10486.1545 6805.0364 91.4538 -81818.6351 751.4420 0.0000 0.0000 24429.9752 -37331.4433 310.4593 -61761.4185 -37154.2848 310.4961 70.3325 80.3632 350125.5466 4.5940 4.6067 PRESSURE: 45508000 -492.635 -11.1323 184.277 -11.1323 428.588 -193.98 184.277 -193.98 63.2719 GPRESSURE: 45508000 -494.618 -99.3009 249.308 97.3248 334.387 -87.0451 322.838 -187.364 191.635 PRESSAVG: 45508000 -34.5177 -77.7863 -33.2546 -77.7863 -14.9373 -16.9221 -33.2546 -16.9221 21.1979 GPRESSAVG: 45508000 -33.1819 -78.4145 -30.9728 -78.777 -15.0155 -15.601 -31.7854 -18.05 21.6814 TIMING: 45508000 CPU: 66029.9, 0.00964168/step Wall: 66029.9, 0.00964168/step, 12.0307 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45508000 1933.5379 10480.3646 6888.1496 86.1941 -81581.9780 566.5933 0.0000 0.0000 24247.5524 -37379.5862 308.1411 -61627.1386 -37201.8948 308.6066 -0.2584 10.4681 349589.9961 -9.4190 -8.8386 LDB: ============= START OF LOAD BALANCING ============== 66033 LDB: ============== END OF LOAD BALANCING =============== 66033 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66033 LDB: ============= START OF LOAD BALANCING ============== 66033.4 LDB: Largest compute 2613 load 0.046381 is 14.0% of average load 0.330633 LDB: Average compute 0.012456 is 3.8% of average load 0.330633 LDB: TIME 66033.4 LOAD: AVG 0.330633 MAX 0.352996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66033.4 LOAD: AVG 0.330633 MAX 0.352996 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66033.4 LOAD: AVG 0.330633 MAX 0.350236 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66033.4 LDB: =============== DONE WITH MIGRATION ================ 66033.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45508500 35.9124 -208.608 247.917 -208.608 -162.021 -127.188 247.917 -127.188 -158.69 GPRESSURE: 45508500 119.2 -178.951 337.737 -294.545 -52.0354 -80.0802 267.011 62.6876 -211.982 PRESSAVG: 45508500 -27.7776 -50.252 -25.7302 -50.252 -0.555326 16.9659 -25.7302 16.9659 3.07971 GPRESSAVG: 45508500 -28.355 -50.3403 -25.6002 -50.3658 -0.832742 15.5213 -28.2201 16.4442 2.86301 TIMING: 45508500 CPU: 66034.7, 0.00966368/step Wall: 66034.7, 0.00966368/step, 12.0568 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45508500 1942.7864 10462.3732 6845.6551 89.2587 -81542.9454 656.5884 0.0000 0.0000 24434.2296 -37112.0539 310.5134 -61546.2835 -36934.2178 310.1981 -94.9327 -48.2724 350477.3880 -8.4177 -8.7749 PRESSURE: 45509000 -51.1104 -150.653 16.0123 -150.653 34.9049 67.2421 16.0123 67.2421 97.3117 GPRESSURE: 45509000 -72.9918 -365.982 -81.3552 -152.4 12.2399 49.6029 221.148 319.925 164.336 PRESSAVG: 45509000 11.7675 -22.6436 -35.7378 -22.6436 -25.8936 -1.61464 -35.7378 -1.61464 16.8479 GPRESSAVG: 45509000 11.9318 -21.5072 -35.086 -23.9268 -26.5085 -2.0239 -33.3582 -3.52133 16.0052 TIMING: 45509000 CPU: 66039.5, 0.00963693/step Wall: 66039.5, 0.00963693/step, 12.0221 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45509000 1916.1969 10391.4810 6873.4158 84.3326 -81610.8934 631.9435 0.0000 0.0000 24363.0716 -37350.4520 309.6091 -61713.5235 -37173.5318 309.5964 27.0354 34.5279 350563.7704 0.9073 0.4762 PRESSURE: 45509500 385.793 -122.766 -591.635 -122.766 218.669 196.578 -591.635 196.578 -452.367 GPRESSURE: 45509500 351.953 -89.8811 -585.996 -126.849 167.221 263.282 -459.332 175.477 -342.245 PRESSAVG: 45509500 46.4031 -72.8595 -34.5363 -72.8595 -59.8093 -10.717 -34.5363 -10.717 19.8848 GPRESSAVG: 45509500 46.5759 -72.274 -34.0233 -71.4785 -60.8891 -7.96944 -32.3118 -8.75102 19.6015 TIMING: 45509500 CPU: 66044.4, 0.00965607/step Wall: 66044.4, 0.00965607/step, 12.0446 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45509500 1885.2462 10419.3863 6880.5226 103.3676 -81508.2282 632.5745 0.0000 0.0000 24279.0306 -37308.1005 308.5411 -61587.1311 -37130.0507 309.5324 50.6982 58.9765 350010.8852 2.1595 1.7627 LDB: ============= START OF LOAD BALANCING ============== 66048.5 LDB: ============== END OF LOAD BALANCING =============== 66048.5 LDB: =============== DONE WITH MIGRATION ================ 66048.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66048.9 LDB: Largest compute 2527 load 0.042447 is 12.8% of average load 0.331742 LDB: Average compute 0.012471 is 3.8% of average load 0.331742 LDB: TIME 66048.9 LOAD: AVG 0.331742 MAX 0.373096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66048.9 LOAD: AVG 0.331742 MAX 0.373096 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66048.9 LOAD: AVG 0.331742 MAX 0.351274 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66048.9 LDB: =============== DONE WITH MIGRATION ================ 66048.9 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 183.377 51.881 -45.4925 51.881 -76.837 -42.2541 -45.4925 -42.2541 211.444 GPRESSURE: 45510000 298.495 -42.2055 1.93023 -0.6236 -115.52 7.54586 -123.016 -119.009 104.155 PRESSAVG: 45510000 40.143 2.99635 -7.15182 2.99635 -26.4425 3.89952 -7.15182 3.89952 -8.00428 GPRESSAVG: 45510000 41.2819 4.58606 -7.88721 1.01547 -25.9435 3.20982 -8.6412 4.06556 -8.38276 TIMING: 45510000 CPU: 66049.3, 0.00980492/step Wall: 66049.3, 0.00980492/step, 12.2289 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45510000 1863.4632 10551.9729 6872.2242 80.9234 -81814.6017 824.0067 0.0000 0.0000 24338.9018 -37283.1095 309.3019 -61622.0113 -37102.1734 309.2106 105.9947 95.7102 349548.8751 1.8988 2.3185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45510000 PRESSURE: 45510500 234.676 -295.561 -26.4155 -295.561 -264.158 -83.3334 -26.4155 -83.3334 261.573 GPRESSURE: 45510500 199.768 -374.534 57.2697 -78.799 -149.267 -103.532 -129.179 -163.47 208.239 PRESSAVG: 45510500 20.6709 -58.0028 16.6961 -58.0028 -11.5954 49.0835 16.6961 49.0835 14.7063 GPRESSAVG: 45510500 18.8634 -57.4097 19.2724 -55.2879 -11.722 48.0682 16.1677 48.1364 15.7669 TIMING: 45510500 CPU: 66054.1, 0.00970287/step Wall: 66054.1, 0.00970287/step, 12.1003 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45510500 1914.5477 10498.1257 6837.8614 86.3979 -81529.7826 601.4739 0.0000 0.0000 24473.4095 -37117.9665 311.0113 -61591.3760 -36933.6676 310.0089 77.3637 86.2466 350524.5887 7.9272 7.6361 PRESSURE: 45511000 407.49 -156.709 -86.1123 -156.709 -219.074 -122 -86.1123 -122 -221.793 GPRESSURE: 45511000 543.13 -160.618 -166.564 -123.214 -334.468 -112.526 -36.5349 -137.693 -162.889 PRESSAVG: 45511000 88.8121 -29.796 50.8381 -29.796 -25.1424 15.2748 50.8381 15.2748 -1.33849 GPRESSAVG: 45511000 89.8616 -31.2633 48.213 -30.2178 -26.9003 16.0914 51.5145 15.6066 -0.941905 TIMING: 45511000 CPU: 66059, 0.00979014/step Wall: 66059, 0.00979015/step, 12.2078 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45511000 1987.1243 10418.0355 6843.1421 103.9925 -82025.2199 929.2651 0.0000 0.0000 24740.8125 -37002.8479 314.4095 -61743.6604 -36820.9810 312.3621 -11.1256 15.2575 349348.6999 20.7771 20.6731 LDB: ============= START OF LOAD BALANCING ============== 66064.1 LDB: ============== END OF LOAD BALANCING =============== 66064.1 LDB: =============== DONE WITH MIGRATION ================ 66064.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66064.5 LDB: Largest compute 2548 load 0.042631 is 12.9% of average load 0.330332 LDB: Average compute 0.012431 is 3.8% of average load 0.330332 LDB: TIME 66064.5 LOAD: AVG 0.330332 MAX 0.349838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66064.5 LOAD: AVG 0.330332 MAX 0.349838 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66064.5 LOAD: AVG 0.330332 MAX 0.349838 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66064.5 LDB: =============== DONE WITH MIGRATION ================ 66064.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45511500 -162.935 194.073 -94.4114 194.073 -252.445 -97.0202 -94.4114 -97.0202 2.02588 GPRESSURE: 45511500 -87.654 136.704 -137.724 351.777 -248.587 -159.375 -48.6235 -130.786 -40.2369 PRESSAVG: 45511500 -41.921 -30.4596 -25.9135 -30.4596 -19.5697 16.4973 -25.9135 16.4973 12.5818 GPRESSAVG: 45511500 -41.3818 -26.8621 -25.3722 -32.3766 -18.0016 16.3201 -25.9627 16.7535 11.4886 TIMING: 45511500 CPU: 66063.9, 0.00971951/step Wall: 66063.9, 0.00971951/step, 12.1183 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45511500 1876.8682 10465.6638 6865.8986 83.4944 -81621.7570 651.5058 0.0000 0.0000 24567.7912 -37110.5351 312.2107 -61678.3263 -36925.9097 311.1152 -137.7847 -125.4925 351729.9389 -16.3030 -15.9649 PRESSURE: 45512000 -146.916 -115.092 -116.986 -115.092 114.322 22.1017 -116.986 22.1017 111.854 GPRESSURE: 45512000 -164.565 -137.189 -128.192 -372.669 81.917 -168.794 -97.4713 -56.7637 287.383 PRESSAVG: 45512000 -69.3189 14.8641 -1.32452 14.8641 32.3872 14.5818 -1.32452 14.5818 -0.0179132 GPRESSAVG: 45512000 -69.8213 15.0301 0.241424 16.3573 32.5679 14.5066 -0.0327752 12.8523 1.08614 TIMING: 45512000 CPU: 66068.7, 0.00970563/step Wall: 66068.7, 0.00970563/step, 12.0997 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45512000 1918.7608 10343.9212 6901.3013 89.4404 -81493.9565 700.8975 0.0000 0.0000 24310.7600 -37228.8753 308.9443 -61539.6353 -37053.3348 309.7995 26.4198 68.2447 349698.2737 -12.3165 -12.0557 PRESSURE: 45512500 91.4408 -217.553 -119.718 -217.553 -142.729 -140.076 -119.718 -140.076 -530.429 GPRESSURE: 45512500 72.3846 -225.481 -29.1155 -171.65 -115.076 -64.8078 169.372 -162.665 -473.973 PRESSAVG: 45512500 -49.3607 28.5394 49.9065 28.5394 82.5336 16.8314 49.9065 16.8314 -28.9425 GPRESSAVG: 45512500 -49.2041 26.3181 49.5739 28.0824 83.9258 18.9432 49.017 15.3369 -28.6927 TIMING: 45512500 CPU: 66073.6, 0.00973316/step Wall: 66073.6, 0.00973316/step, 12.1326 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45512500 1928.4619 10364.8681 6847.5118 103.4847 -81233.5841 405.3601 0.0000 0.0000 24343.0320 -37240.8655 309.3544 -61583.8975 -37072.2569 308.9542 -193.9058 -172.2216 350792.5256 1.4101 2.0097 LDB: ============= START OF LOAD BALANCING ============== 66079.6 LDB: ============== END OF LOAD BALANCING =============== 66079.6 LDB: =============== DONE WITH MIGRATION ================ 66079.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66080 LDB: Largest compute 2463 load 0.043499 is 13.2% of average load 0.330707 LDB: Average compute 0.012476 is 3.8% of average load 0.330707 LDB: TIME 66080 LOAD: AVG 0.330707 MAX 0.360776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66080 LOAD: AVG 0.330707 MAX 0.360776 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66080 LOAD: AVG 0.330707 MAX 0.349711 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66080 LDB: =============== DONE WITH MIGRATION ================ 66080.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45513000 -679.559 156.453 -213.461 156.453 -10.9614 -167.146 -213.461 -167.146 -493.354 GPRESSURE: 45513000 -644.23 112.174 -233.586 66.4947 -58.0136 -191.587 -284.886 94.3595 -416.952 PRESSAVG: 45513000 -55.8461 -15.4836 -3.74123 -15.4836 6.75198 -10.923 -3.74123 -10.923 17.9188 GPRESSAVG: 45513000 -56.9003 -12.4516 -3.14395 -16.012 6.14776 -11.0408 -4.91122 -9.70934 19.0093 TIMING: 45513000 CPU: 66078.4, 0.00970243/step Wall: 66078.4, 0.00970243/step, 12.093 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45513000 1953.6123 10447.2043 6831.9553 94.0878 -81304.8455 541.6827 0.0000 0.0000 24710.0149 -36726.2883 314.0181 -61436.3032 -36545.2040 311.5682 -394.6249 -373.0654 351366.2818 -10.3918 -10.5811 PRESSURE: 45513500 -51.479 -88.5714 4.682 -88.5714 -32.9907 -167.694 4.682 -167.694 818.946 GPRESSURE: 45513500 182.138 -61.3026 0.737499 18.4433 -44.8729 -181.398 212.109 -184.855 665.691 PRESSAVG: 45513500 -52.5929 -79.6465 -38.038 -79.6465 62.3632 29.675 -38.038 29.675 20.6955 GPRESSAVG: 45513500 -53.6026 -81.3233 -39.006 -79.1212 63.6107 28.1152 -37.3364 31.2932 19.582 TIMING: 45513500 CPU: 66083.3, 0.00961205/step Wall: 66083.3, 0.00961205/step, 11.979 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45513500 1906.7157 10550.7338 6811.8942 94.1641 -81493.0134 758.7377 0.0000 0.0000 24778.5251 -36592.2429 314.8887 -61370.7680 -36415.3428 311.7466 244.8256 267.6519 350752.3308 10.1553 9.8634 PRESSURE: 45514000 -95.7383 -162.572 23.3233 -162.572 -702 240.55 23.3233 240.55 90.0724 GPRESSURE: 45514000 -75.1769 -57.2095 -117.602 -108.339 -615.272 205.352 60.3949 57.9571 -2.83634 PRESSAVG: 45514000 -37.1286 -33.8623 -66.9863 -33.8623 36.9883 15.3572 -66.9863 15.3572 13.9959 GPRESSAVG: 45514000 -34.8999 -33.2268 -68.3075 -35.6719 36.7436 14.8356 -68.5609 15.7039 13.3097 TIMING: 45514000 CPU: 66088.1, 0.0096301/step Wall: 66088.1, 0.0096301/step, 12.0002 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45514000 1885.8671 10320.5933 6812.1599 104.1473 -81402.4919 672.0552 0.0000 0.0000 24509.2095 -37098.4596 311.4662 -61607.6691 -36921.0087 311.9294 -235.8886 -231.0952 349492.5077 4.6185 5.0511 PRESSURE: 45514500 -217.467 76.2061 -191.238 76.2061 -223.78 -18.4136 -191.238 -18.4136 -34.012 GPRESSURE: 45514500 -141.957 -58.0208 -236.398 -0.721309 -211.701 124.985 -158.086 -223.814 -130.351 PRESSAVG: 45514500 -23.165 40.7099 -17.5519 40.7099 -78.3858 47.4281 -17.5519 47.4281 -17.9433 GPRESSAVG: 45514500 -23.949 39.7659 -18.3303 43.2217 -77.1774 46.9816 -16.9433 50.5204 -17.4074 TIMING: 45514500 CPU: 66092.9, 0.00974176/step Wall: 66092.9, 0.00974176/step, 12.138 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45514500 1890.5220 10368.3419 6892.5588 93.5202 -81497.2024 509.2442 0.0000 0.0000 24392.0267 -37350.9886 309.9770 -61743.0154 -37170.8722 309.7114 -158.4198 -161.3363 350473.6098 -39.8314 -39.5113 LDB: ============= START OF LOAD BALANCING ============== 66095.1 LDB: ============== END OF LOAD BALANCING =============== 66095.1 LDB: =============== DONE WITH MIGRATION ================ 66095.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66095.5 LDB: Largest compute 100 load 0.046662 is 14.1% of average load 0.329971 LDB: Average compute 0.012472 is 3.8% of average load 0.329971 LDB: TIME 66095.5 LOAD: AVG 0.329971 MAX 0.354732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66095.5 LOAD: AVG 0.329971 MAX 0.354732 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66095.5 LOAD: AVG 0.329971 MAX 0.349606 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66095.5 LDB: =============== DONE WITH MIGRATION ================ 66095.5 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 -70.2662 202.211 164.104 202.211 7.70357 -175.755 164.104 -175.755 -503.132 GPRESSURE: 45515000 29.4243 196.127 175.19 45.4276 -243.36 -142.573 152.041 -206.515 -272.369 PRESSAVG: 45515000 33.8677 19.9517 19.5816 19.9517 -14.4995 23.068 19.5816 23.068 -17.4594 GPRESSAVG: 45515000 35.2732 20.8008 18.2702 20.5236 -14.055 26.36 20.8843 21.7703 -17.5606 TIMING: 45515000 CPU: 66097.9, 0.00983112/step Wall: 66097.9, 0.00983112/step, 12.2479 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45515000 1898.6627 10468.9479 6854.1085 82.9493 -81533.0999 607.6011 0.0000 0.0000 24399.6140 -37221.2164 310.0735 -61620.8304 -37047.9907 309.9228 -188.5649 -162.1014 348403.7760 0.6363 1.2192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45515000 PRESSURE: 45515500 -476.25 -185.21 -28.5453 -185.21 74.1065 -156.481 -28.5453 -156.481 -123.273 GPRESSURE: 45515500 -420.515 -78.9339 9.34009 7.59065 54.3938 -15.2134 59.2117 -49.5571 -135.304 PRESSAVG: 45515500 4.45837 -21.4914 26.6693 -21.4914 34.3345 -19.9257 26.6693 -19.9257 16.1983 GPRESSAVG: 45515500 4.95576 -20.8497 24.4934 -20.646 32.0008 -19.8777 24.4385 -22.9926 15.8085 TIMING: 45515500 CPU: 66102.6, 0.00956693/step Wall: 66102.6, 0.00956693/step, 11.9175 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45515500 1875.4522 10563.0841 6828.9533 96.7288 -81638.4540 504.8269 0.0000 0.0000 24497.5069 -37271.9018 311.3175 -61769.4088 -37102.9455 309.9366 -175.1388 -167.1418 349170.9184 18.3304 17.5884 PRESSURE: 45516000 -9.21392 -177.435 -116.888 -177.435 -199.659 -136.674 -116.888 -136.674 -152.511 GPRESSURE: 45516000 -38.7382 -254.302 -54.3846 80.0272 -139.405 -172.943 -241.539 -67.4268 -190.463 PRESSAVG: 45516000 -7.706 -4.33823 15.6413 -4.33823 11.5454 24.5006 15.6413 24.5006 0.553236 GPRESSAVG: 45516000 -7.65903 -6.49001 15.5749 -4.89001 11.1542 24.6154 14.1523 27.1693 -0.478973 TIMING: 45516000 CPU: 66107.5, 0.00966314/step Wall: 66107.5, 0.00966313/step, 12.036 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45516000 1886.8252 10413.1956 6846.3941 87.8973 -81701.6244 679.1081 0.0000 0.0000 24314.4389 -37473.7652 308.9911 -61788.2042 -37290.6951 308.8609 -120.4615 -122.8685 349223.2491 1.4642 1.0054 LDB: ============= START OF LOAD BALANCING ============== 66110.6 LDB: ============== END OF LOAD BALANCING =============== 66110.6 LDB: =============== DONE WITH MIGRATION ================ 66110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66111 LDB: Largest compute 2463 load 0.040380 is 12.2% of average load 0.330789 LDB: Average compute 0.012498 is 3.8% of average load 0.330789 LDB: TIME 66111 LOAD: AVG 0.330789 MAX 0.366684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66111 LOAD: AVG 0.330789 MAX 0.366684 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66111 LOAD: AVG 0.330789 MAX 0.350199 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66111 LDB: =============== DONE WITH MIGRATION ================ 66111 Info: useSync: 1 useProxySync: 0 PRESSURE: 45516500 -897.33 69.9184 65.3364 69.9184 -247.671 -94.8375 65.3364 -94.8375 -146.538 GPRESSURE: 45516500 -793.256 180.605 188.246 70.257 -191.71 -315.929 113.099 169.783 -261.083 PRESSAVG: 45516500 -4.93351 50.129 41.8262 50.129 -4.17905 -75.451 41.8262 -75.451 0.0614468 GPRESSAVG: 45516500 -3.78172 51.5359 45.4269 50.5495 -5.07918 -77.2042 43.4159 -74.4956 -0.124158 TIMING: 45516500 CPU: 66112.3, 0.0097135/step Wall: 66112.3, 0.00971351/step, 12.0974 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45516500 1946.2042 10421.1435 6920.2660 79.0167 -81432.6906 474.9169 0.0000 0.0000 24252.2246 -37338.9187 308.2004 -61591.1433 -37153.6344 310.6804 -430.5131 -415.3497 351581.6198 -3.0170 -2.9950 PRESSURE: 45517000 -326.054 -140.39 159.147 -140.39 -11.9276 382.22 159.147 382.22 10.9149 GPRESSURE: 45517000 -241.302 -189.622 177.951 -55.9455 82.7146 210.125 186.686 295.988 -119.991 PRESSAVG: 45517000 9.34601 -4.90856 -7.47621 -4.90856 -9.36841 66.5636 -7.47621 66.5636 12.5188 GPRESSAVG: 45517000 8.47901 -3.75932 -8.85869 -2.4944 -9.71161 68.2021 -6.06489 64.0409 13.1529 TIMING: 45517000 CPU: 66117.1, 0.00956118/step Wall: 66117.1, 0.00956118/step, 11.9063 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45517000 1960.1090 10448.6079 6863.8189 91.9861 -81506.3966 698.2931 0.0000 0.0000 24412.8677 -37030.7139 310.2419 -61443.5816 -36848.7790 309.7614 -109.0222 -92.8593 350537.7989 4.1655 3.9734 PRESSURE: 45517500 706.555 2.68246 212.348 2.68246 43 107.15 212.348 107.15 186.994 GPRESSURE: 45517500 729.747 -12.5032 310.71 -193.06 52.3846 227.659 335.399 -191.197 157.858 PRESSAVG: 45517500 -9.32067 31.755 17.0204 31.755 -45.0064 20.9321 17.0204 20.9321 -2.0808 GPRESSAVG: 45517500 -9.64053 34.5573 17.3553 30.903 -45.8792 19.5892 15.3232 22.2845 -1.96421 TIMING: 45517500 CPU: 66121.9, 0.00954115/step Wall: 66121.9, 0.00954115/step, 11.8801 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45517500 1882.4437 10416.6582 6924.3891 93.0736 -81456.1235 806.6895 0.0000 0.0000 24412.3174 -36920.5520 310.2349 -61332.8694 -36747.5704 310.1839 312.1829 313.3297 350936.4176 -18.8026 -19.1613 LDB: ============= START OF LOAD BALANCING ============== 66126 LDB: ============== END OF LOAD BALANCING =============== 66126 LDB: =============== DONE WITH MIGRATION ================ 66126 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66126.4 LDB: Largest compute 2613 load 0.045561 is 13.8% of average load 0.329289 LDB: Average compute 0.012428 is 3.8% of average load 0.329289 LDB: TIME 66126.4 LOAD: AVG 0.329289 MAX 0.355057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66126.4 LOAD: AVG 0.329289 MAX 0.355057 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66126.4 LOAD: AVG 0.329289 MAX 0.348519 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66126.4 LDB: =============== DONE WITH MIGRATION ================ 66126.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45518000 367.475 78.2412 -60.8881 78.2412 392.259 -18.5315 -60.8881 -18.5315 283.236 GPRESSURE: 45518000 391.681 173.55 57.0607 3.00752 379.243 20.7971 -123.455 -28.6862 325.553 PRESSAVG: 45518000 49.1891 -31.3139 12.7167 -31.3139 -35.1604 19.6413 12.7167 19.6413 -16.1881 GPRESSAVG: 45518000 50.382 -30.1161 13.6529 -33.0859 -35.2628 18.101 12.1661 18.3325 -15.2148 TIMING: 45518000 CPU: 66126.7, 0.00973047/step Wall: 66126.7, 0.00973047/step, 12.1144 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45518000 1895.3865 10391.3891 6941.9807 85.9387 -81307.3754 726.6433 0.0000 0.0000 24509.2135 -36756.8235 311.4663 -61266.0370 -36578.1519 310.6015 347.6565 365.4925 351494.1748 -0.7198 -0.0319 PRESSURE: 45518500 -236.102 -124.14 246.371 -124.14 -90.9131 -226.074 246.371 -226.074 -216.425 GPRESSURE: 45518500 -181.703 -222.69 281.219 -52.7349 -50.4278 -64.2491 274.151 -182.435 -291.86 PRESSAVG: 45518500 85.6283 1.03496 -49.0273 1.03496 -91.8793 5.29326 -49.0273 5.29326 -33.294 GPRESSAVG: 45518500 84.0832 2.03744 -48.9029 0.888837 -91.5316 5.5887 -49.0675 6.37156 -33.8237 TIMING: 45518500 CPU: 66131.6, 0.00972775/step Wall: 66131.6, 0.00972775/step, 12.1097 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45518500 1949.7031 10381.4966 6906.4908 85.9465 -81522.0657 703.2684 0.0000 0.0000 24579.8738 -36915.2866 312.3642 -61495.1604 -36735.4125 311.8043 -181.1465 -174.6636 352274.2165 -13.1816 -13.7574 PRESSURE: 45519000 1.65353 464.994 -230.772 464.994 653.886 106.547 -230.772 106.547 368.896 GPRESSURE: 45519000 114.397 465.382 -249.167 476.228 542.533 154.523 -47.9231 151.924 416.507 PRESSAVG: 45519000 75.8537 -6.06894 33.4325 -6.06894 -48.4871 13.4358 33.4325 13.4358 -36.7167 GPRESSAVG: 45519000 74.4016 -6.38789 34.527 -8.72818 -48.6787 14.4567 33.0454 12.0114 -35.6764 TIMING: 45519000 CPU: 66136.5, 0.00971757/step Wall: 66136.5, 0.00971757/step, 12.0957 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45519000 1915.0826 10498.7968 6829.8388 91.7994 -81545.7779 870.2917 0.0000 0.0000 24417.1856 -36922.7831 310.2968 -61339.9686 -36750.7172 310.1767 341.4786 357.8127 351309.7428 -3.1167 -3.3178 LDB: ============= START OF LOAD BALANCING ============== 66141.5 LDB: ============== END OF LOAD BALANCING =============== 66141.5 LDB: =============== DONE WITH MIGRATION ================ 66141.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66141.9 LDB: Largest compute 2527 load 0.042595 is 12.9% of average load 0.330570 LDB: Average compute 0.012438 is 3.8% of average load 0.330570 LDB: TIME 66141.9 LOAD: AVG 0.33057 MAX 0.355205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66141.9 LOAD: AVG 0.33057 MAX 0.355205 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66141.9 LOAD: AVG 0.33057 MAX 0.349936 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66141.9 LDB: =============== DONE WITH MIGRATION ================ 66141.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45519500 400.916 179.784 269.751 179.784 104.791 12.7762 269.751 12.7762 216.83 GPRESSURE: 45519500 472.453 97.5991 77.2322 67.0333 123.598 -144.41 355.051 -117.947 159.17 PRESSAVG: 45519500 -24.2249 -1.10356 -20.3481 -1.10356 4.66019 5.35685 -20.3481 5.35685 -9.33804 GPRESSAVG: 45519500 -25.0551 -1.48477 -21.0277 -0.210209 5.50474 4.96034 -20.7506 6.73966 -10.5167 TIMING: 45519500 CPU: 66141.3, 0.00963194/step Wall: 66141.3, 0.00963194/step, 11.9877 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45519500 1891.9010 10526.3406 6889.3059 92.5332 -81193.2336 428.7256 0.0000 0.0000 24419.1164 -36945.3110 310.3213 -61364.4274 -36776.3439 310.7141 240.8457 251.7403 350851.1281 -9.6342 -10.0223 WRITING COORDINATES TO DCD FILE AT STEP 45520000 WRITING COORDINATES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45520000 -332.276 -7.0048 22.3283 -7.0048 -480.467 169.403 22.3283 169.403 529.509 GPRESSURE: 45520000 -217.197 -35.4403 86.0347 36.7498 -419.308 120.046 17.6656 48.2688 444.649 PRESSAVG: 45520000 78.0843 -37.7033 32.474 -37.7033 -54.9697 -18.7035 32.474 -18.7035 -14.051 GPRESSAVG: 45520000 78.0971 -39.0993 31.9119 -37.7754 -54.5204 -18.1577 32.392 -20.5741 -13.8092 TIMING: 45520000 CPU: 66146.2, 0.00982119/step Wall: 66146.2, 0.00982119/step, 12.2219 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45520000 1879.0771 10457.8514 6894.6464 94.2651 -81171.0826 496.8262 0.0000 0.0000 24253.6773 -37094.7391 308.2189 -61348.4164 -36911.4644 310.2606 -94.4116 -63.9517 352105.9399 3.0212 3.2558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45520000 WRITING VELOCITIES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45520500 0.775954 94.5502 498.401 94.5502 -305.015 -7.76546 498.401 -7.76546 -179.939 GPRESSURE: 45520500 -22.5422 233.239 326.429 91.3399 -228.596 66.0035 422.712 -56.5369 -129.916 PRESSAVG: 45520500 67.5891 7.03517 37.369 7.03517 -30.9637 -22.0449 37.369 -22.0449 -34.8815 GPRESSAVG: 45520500 66.1259 9.38704 38.4834 8.80822 -30.4955 -21.3004 37.7658 -22.0124 -33.2567 TIMING: 45520500 CPU: 66151, 0.009673/step Wall: 66151, 0.009673/step, 12.0362 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45520500 1934.3867 10380.1380 6888.2008 80.3248 -81137.3687 480.0057 0.0000 0.0000 24349.9797 -37024.3328 309.4427 -61374.3125 -36838.1048 310.2383 -161.3930 -127.0180 351307.5308 0.5813 0.7912 LDB: ============= START OF LOAD BALANCING ============== 66157.1 LDB: ============== END OF LOAD BALANCING =============== 66157.1 LDB: =============== DONE WITH MIGRATION ================ 66157.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66157.5 LDB: Largest compute 2632 load 0.042915 is 13.0% of average load 0.330327 LDB: Average compute 0.012445 is 3.8% of average load 0.330327 LDB: TIME 66157.5 LOAD: AVG 0.330327 MAX 0.34893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66157.5 LOAD: AVG 0.330327 MAX 0.34893 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66157.5 LOAD: AVG 0.330327 MAX 0.34893 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66157.5 LDB: =============== DONE WITH MIGRATION ================ 66157.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45521000 47.6953 -104.321 49.5216 -104.321 75.3969 23.2321 49.5216 23.2321 -270.643 GPRESSURE: 45521000 139.62 17.7547 84.6255 -181.232 135.522 -29.2527 -49.1495 77.0592 -350.362 PRESSAVG: 45521000 64.6479 78.545 -5.14873 78.545 -18.9562 -27.1192 -5.14873 -27.1192 -5.71723 GPRESSAVG: 45521000 64.7656 78.7757 -5.91154 79.1461 -18.437 -28.1114 -2.01225 -27.0823 -6.03574 TIMING: 45521000 CPU: 66155.9, 0.00970012/step Wall: 66155.9, 0.00970012/step, 12.0686 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45521000 1944.8022 10478.9277 6874.4117 100.8281 -81227.5506 527.3451 0.0000 0.0000 24315.7722 -36985.4635 309.0080 -61301.2357 -36812.6032 310.1502 -49.1837 -25.0730 350684.9389 13.3248 13.4310 PRESSURE: 45521500 360.356 -170.207 -337.374 -170.207 553.258 38.1525 -337.374 38.1525 349.991 GPRESSURE: 45521500 393.304 -300.359 -220.917 -124.179 563.055 52.7964 -279.615 218.933 341.528 PRESSAVG: 45521500 45.3094 36.7549 19.7917 36.7549 3.64572 49.2345 19.7917 49.2345 8.07226 GPRESSAVG: 45521500 44.6629 38.2785 18.1542 35.3802 4.55727 51.3834 17.4849 48.121 9.22918 TIMING: 45521500 CPU: 66160.7, 0.00971249/step Wall: 66160.7, 0.00971249/step, 12.0826 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45521500 1868.1025 10455.0661 6845.3580 90.5979 -81395.2205 658.6467 0.0000 0.0000 24398.7608 -37078.6884 310.0626 -61477.4492 -36914.9735 310.1215 421.2016 432.6289 349553.1641 19.0091 19.4831 PRESSURE: 45522000 -447.891 -36.9272 262.462 -36.9272 -118.496 194.124 262.462 194.124 -124.316 GPRESSURE: 45522000 -329.232 -105.965 68.5674 -189.932 -218.773 62.2441 266.154 86.383 -81.0812 PRESSAVG: 45522000 29.1355 4.01413 -12.4496 4.01413 -35.8037 48.4415 -12.4496 48.4415 2.7499 GPRESSAVG: 45522000 30.0413 1.95348 -12.6506 3.73097 -36.1221 46.9239 -10.0865 48.5266 3.6312 TIMING: 45522000 CPU: 66165.6, 0.00973302/step Wall: 66165.6, 0.00973302/step, 12.1068 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45522000 1925.0831 10574.4009 6896.9808 86.6775 -81473.3533 580.8171 0.0000 0.0000 24342.9143 -37066.4795 309.3529 -61409.3938 -36894.0558 310.3097 -230.2341 -209.6953 350594.8999 -1.3061 -0.8165 PRESSURE: 45522500 563.218 -305.485 -69.2756 -305.485 5.59206 -118.471 -69.2756 -118.471 363.959 GPRESSURE: 45522500 559.853 -424.307 -85.2374 -318.954 -49.1818 -31.5114 -12.1258 -47.8167 438.109 PRESSAVG: 45522500 15.2212 -10.5212 -28.6867 -10.5212 -24.5905 34.3744 -28.6867 34.3744 -20.1777 GPRESSAVG: 45522500 15.7864 -11.3497 -28.8638 -9.99973 -24.0399 32.3745 -29.8659 35.8751 -22.5262 TIMING: 45522500 CPU: 66170.4, 0.00966718/step Wall: 66170.4, 0.00966718/step, 12.0236 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45522500 1902.2189 10554.8725 6887.8447 88.3098 -81404.3833 485.3821 0.0000 0.0000 24488.9345 -36996.8209 311.2086 -61485.7554 -36821.2014 310.3133 310.9228 316.2601 347797.9467 -9.8490 -10.2599 LDB: ============= START OF LOAD BALANCING ============== 66172.6 LDB: ============== END OF LOAD BALANCING =============== 66172.6 LDB: =============== DONE WITH MIGRATION ================ 66172.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66173 LDB: Largest compute 2547 load 0.044481 is 13.4% of average load 0.330874 LDB: Average compute 0.012546 is 3.8% of average load 0.330874 LDB: TIME 66173 LOAD: AVG 0.330874 MAX 0.35829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66173 LOAD: AVG 0.330874 MAX 0.35829 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66173 LOAD: AVG 0.330874 MAX 0.349737 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66173 LDB: =============== DONE WITH MIGRATION ================ 66173 Info: useSync: 1 useProxySync: 0 PRESSURE: 45523000 -550.219 367.476 248.143 367.476 376.235 142.848 248.143 142.848 -29.2212 GPRESSURE: 45523000 -318.186 427.062 401.727 294.224 360.486 148.053 196.61 327.27 -220.722 PRESSAVG: 45523000 5.57147 -51.1847 0.705384 -51.1847 -42.7801 38.7545 0.705384 38.7545 -8.06102 GPRESSAVG: 45523000 5.71615 -50.7347 0.9225 -50.5851 -44.0839 41.3453 1.93604 37.9215 -8.49628 TIMING: 45523000 CPU: 66175.3, 0.00970976/step Wall: 66175.3, 0.00970976/step, 12.0752 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45523000 1968.6483 10447.2789 6858.6738 86.4462 -81301.7758 634.3911 0.0000 0.0000 24287.1681 -37019.1695 308.6445 -61306.3376 -36844.7881 309.3740 -67.7349 -59.4742 351096.8536 -15.0899 -15.6213 PRESSURE: 45523500 320.087 58.5042 -157.491 58.5042 694.613 72.1384 -157.491 72.1384 -284.325 GPRESSURE: 45523500 245.441 -43.5771 36.9625 -82.1301 785.05 -97.3757 -331.725 174.341 -190.148 PRESSAVG: 45523500 15.2263 -12.699 -16.2084 -12.699 -22.6599 33.4692 -16.2084 33.4692 5.08565 GPRESSAVG: 45523500 14.5208 -12.9488 -15.3108 -12.7397 -22.4815 33.4259 -17.3243 35.2237 5.47864 TIMING: 45523500 CPU: 66180.1, 0.00963536/step Wall: 66180.1, 0.00963536/step, 11.9813 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45523500 1928.2588 10466.0643 6858.1534 90.3065 -81509.0985 842.2715 0.0000 0.0000 24598.3661 -36725.6779 312.5992 -61324.0440 -36541.2075 311.2545 243.4583 280.1143 349989.6684 -0.7827 -0.8274 PRESSURE: 45524000 148.423 79.6331 102.881 79.6331 454.972 235.414 102.881 235.414 -320.143 GPRESSURE: 45524000 74.5945 19.1383 347.402 294.092 618.916 171.978 -42.3436 18.3957 -308.415 PRESSAVG: 45524000 41.8161 -2.97458 14.6651 -2.97458 -43.3313 -3.14417 14.6651 -3.14417 -9.25262 GPRESSAVG: 45524000 42.265 -1.75215 15.5743 -1.08885 -42.3833 -1.21743 15.6192 -3.47871 -8.558 TIMING: 45524000 CPU: 66184.9, 0.00966679/step Wall: 66184.9, 0.00966679/step, 12.019 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45524000 1881.7286 10417.2069 6898.3965 80.1564 -81520.1513 708.7421 0.0000 0.0000 24472.5208 -37061.4000 311.0000 -61533.9209 -36887.8126 310.5723 94.4173 128.3650 350364.1006 -3.5893 -2.8921 LDB: ============= START OF LOAD BALANCING ============== 66188.1 LDB: ============== END OF LOAD BALANCING =============== 66188.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66188.1 LDB: ============= START OF LOAD BALANCING ============== 66188.5 LDB: Largest compute 2547 load 0.044365 is 13.5% of average load 0.329027 LDB: Average compute 0.012452 is 3.8% of average load 0.329027 LDB: TIME 66188.5 LOAD: AVG 0.329027 MAX 0.355945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66188.5 LOAD: AVG 0.329027 MAX 0.355945 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66188.5 LOAD: AVG 0.329027 MAX 0.347953 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66188.5 LDB: =============== DONE WITH MIGRATION ================ 66188.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45524500 -176.924 -360.438 -140.159 -360.438 582.054 17.0813 -140.159 17.0813 488.32 GPRESSURE: 45524500 -58.2319 -116.693 -256.886 -247.281 472.617 80.4556 -268.158 63.1653 443.639 PRESSAVG: 45524500 -24.0418 -32.7438 5.89732 -32.7438 -8.62805 3.44476 5.89732 3.44476 -0.20585 GPRESSAVG: 45524500 -25.1344 -32.5296 5.31974 -35.3161 -9.94548 3.29721 5.45555 4.03927 -1.8473 TIMING: 45524500 CPU: 66189.8, 0.00968956/step Wall: 66189.8, 0.00968956/step, 12.046 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45524500 1942.2934 10525.1324 6861.9187 86.9191 -81570.7755 684.1428 0.0000 0.0000 24363.5999 -37106.7692 309.6158 -61470.3691 -36934.6283 309.4698 297.8165 286.0082 348920.4657 -10.9586 -12.3091 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 652.985 -114.745 -446.599 -114.745 -20.7258 -117.106 -446.599 -117.106 256.983 GPRESSURE: 45525000 679.077 -172.588 -304.148 -206.97 83.1052 -117.817 -472.928 -123.302 143.437 PRESSAVG: 45525000 19.93 28.2964 -25.8246 28.2964 8.15768 43.2678 -25.8246 43.2678 23.437 GPRESSAVG: 45525000 20.9968 28.6194 -26.1711 28.6676 10.257 42.6833 -25.791 43.7507 22.9113 TIMING: 45525000 CPU: 66194.7, 0.00977852/step Wall: 66194.7, 0.00977853/step, 12.1553 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45525000 1887.4370 10454.7176 6847.9851 87.6568 -81386.9736 662.7407 0.0000 0.0000 24484.5475 -36961.8888 311.1528 -61446.4363 -36781.9130 310.6425 296.4142 301.8732 350640.2172 17.1749 18.0550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45525000 PRESSURE: 45525500 -293.323 -104.042 -299.906 -104.042 -20.8599 275.713 -299.906 275.713 16.1045 GPRESSURE: 45525500 -103.887 -23.2767 -80.0531 -29.9185 -103.483 251.884 -97.9308 254.297 17.5236 PRESSAVG: 45525500 47.7289 38.4702 -56.2822 38.4702 49.6223 -7.23101 -56.2822 -7.23101 0.616952 GPRESSAVG: 45525500 46.1986 37.4244 -54.4613 38.3844 51.594 -7.71837 -56.4383 -9.48992 0.104074 TIMING: 45525500 CPU: 66199.6, 0.00979546/step Wall: 66199.6, 0.00979546/step, 12.1749 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45525500 1959.2831 10566.5463 6860.3212 99.3402 -81218.0015 414.9063 0.0000 0.0000 24382.6612 -36934.9432 309.8580 -61317.6044 -36764.0370 310.1449 -99.3596 -63.2821 350487.5769 32.6560 32.6322 LDB: ============= START OF LOAD BALANCING ============== 66203.7 LDB: ============== END OF LOAD BALANCING =============== 66203.7 LDB: =============== DONE WITH MIGRATION ================ 66203.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66204.1 LDB: Largest compute 2527 load 0.045406 is 13.8% of average load 0.329952 LDB: Average compute 0.012497 is 3.8% of average load 0.329952 LDB: TIME 66204.1 LOAD: AVG 0.329952 MAX 0.3567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66204.1 LOAD: AVG 0.329952 MAX 0.3567 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66204.1 LOAD: AVG 0.329952 MAX 0.349551 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66204.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66204.1 PRESSURE: 45526000 -127.176 25.4916 -129.977 25.4916 120.974 8.43104 -129.977 8.43104 289.16 GPRESSURE: 45526000 -228.333 98.6877 85.3352 52.7085 254.039 161.066 -217.891 44.8452 304.248 PRESSAVG: 45526000 40.8639 20.7036 -6.77587 20.7036 -62.6434 6.64472 -6.77587 6.64472 -10.7137 GPRESSAVG: 45526000 40.2315 21.5803 -7.18387 19.1303 -60.9011 6.4179 -7.14525 7.10859 -11.6381 TIMING: 45526000 CPU: 66204.4, 0.00974008/step Wall: 66204.4, 0.00974008/step, 12.1048 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45526000 1866.2263 10552.3046 6840.0661 102.7570 -81215.3941 481.8322 0.0000 0.0000 24541.1751 -36831.0329 311.8724 -61372.2079 -36651.7941 310.9899 94.3195 109.9848 350492.8511 -10.8311 -10.7692 PRESSURE: 45526500 190.872 -29.2043 -228.16 -29.2043 304.361 537.596 -228.16 537.596 -29.1338 GPRESSURE: 45526500 54.3145 21.3141 -186.855 81.2446 359.064 500.631 -38.98 452.292 108.24 PRESSAVG: 45526500 41.9685 53.9282 -40.801 53.9282 -52.3119 22.7975 -40.801 22.7975 -9.4641 GPRESSAVG: 45526500 40.0224 56.023 -40.2327 54.4567 -51.4688 23.5862 -43.0698 22.3351 -7.87227 TIMING: 45526500 CPU: 66209.3, 0.00971001/step Wall: 66209.3, 0.00971001/step, 12.066 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45526500 1918.6150 10335.2398 6893.8643 80.1134 -81453.6850 550.4836 0.0000 0.0000 24493.0514 -37182.3174 311.2609 -61675.3689 -37000.5998 310.4275 155.3665 173.8728 349886.4202 -6.6025 -6.4396 PRESSURE: 45527000 -450.833 120.943 -523.354 120.943 -0.913343 -113.879 -523.354 -113.879 -112.946 GPRESSURE: 45527000 -377.592 -66.1407 -553.751 63.0629 27.7665 -156.383 -472.211 -227.87 -160.152 PRESSAVG: 45527000 -1.55769 -35.9774 -31.9942 -35.9774 13.0599 16.7127 -31.9942 16.7127 -5.07293 GPRESSAVG: 45527000 0.925397 -37.1823 -33.1159 -35.2424 11.9936 15.1376 -32.3615 16.2802 -3.50011 TIMING: 45527000 CPU: 66214.2, 0.00973859/step Wall: 66214.2, 0.00973859/step, 12.1002 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45527000 1903.2705 10424.1025 6806.1888 81.0239 -81244.5317 658.2213 0.0000 0.0000 24573.9826 -36797.7422 312.2894 -61371.7248 -36616.9550 310.6934 -188.2309 -169.9924 351135.7864 2.1431 3.1396 LDB: ============= START OF LOAD BALANCING ============== 66219.3 LDB: ============== END OF LOAD BALANCING =============== 66219.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66219.3 LDB: ============= START OF LOAD BALANCING ============== 66219.7 LDB: Largest compute 2515 load 0.040236 is 12.3% of average load 0.327303 LDB: Average compute 0.012417 is 3.8% of average load 0.327303 LDB: TIME 66219.7 LOAD: AVG 0.327303 MAX 0.36021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66219.7 LOAD: AVG 0.327303 MAX 0.36021 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66219.7 LOAD: AVG 0.327303 MAX 0.346268 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66219.7 LDB: =============== DONE WITH MIGRATION ================ 66219.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45527500 -126.63 -322.324 -157.381 -322.324 -99.0955 -9.31383 -157.381 -9.31383 295.326 GPRESSURE: 45527500 -198.438 -66.1703 -98.6038 -363.645 -4.09133 -36.0955 -114.931 -211.832 307.983 PRESSAVG: 45527500 -38.7267 39.4618 -32.2746 39.4618 67.854 -11.998 -32.2746 -11.998 -28.7623 GPRESSAVG: 45527500 -38.9967 40.1868 -32.3746 37.7977 69.8963 -13.0308 -34.1256 -8.2252 -29.4967 TIMING: 45527500 CPU: 66219, 0.00976273/step Wall: 66219, 0.00976273/step, 12.1288 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45527500 1880.6460 10511.5113 6893.2433 80.2734 -81436.6897 549.5208 0.0000 0.0000 24455.8803 -37065.6145 310.7885 -61521.4948 -36891.5778 310.7953 23.2001 35.1512 350064.2960 0.1217 0.4676 PRESSURE: 45528000 -119.596 -225.956 -82.0966 -225.956 -82.3093 -89.3565 -82.0966 -89.3565 -185.482 GPRESSURE: 45528000 -143.329 -368.146 -62.7146 -139.727 -35.0812 -105.092 23.6301 -66.4302 -121.475 PRESSAVG: 45528000 -6.79204 10.9934 -44.2017 10.9934 47.0103 24.7128 -44.2017 24.7128 35.2488 GPRESSAVG: 45528000 -8.74814 10.6142 -45.6502 13.9441 47.7314 27.2635 -42.437 25.1665 38.1523 TIMING: 45528000 CPU: 66223.9, 0.00967039/step Wall: 66223.9, 0.00967039/step, 12.0128 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45528000 1904.1858 10511.3442 6889.0037 97.7905 -81559.7728 826.7287 0.0000 0.0000 24294.0780 -37036.6417 308.7323 -61330.7197 -36867.0987 310.0337 -129.1292 -99.9619 351235.9386 25.1557 25.7119 PRESSURE: 45528500 -56.7122 -108.338 193.692 -108.338 -231.807 -7.64001 193.692 -7.64001 629.767 GPRESSURE: 45528500 -71.2227 -62.3324 142.354 -80.3582 -134.642 47.5874 172.458 215.15 604.866 PRESSAVG: 45528500 2.55709 -29.6347 15.9308 -29.6347 -0.141761 32.4704 15.9308 32.4704 10.3261 GPRESSAVG: 45528500 4.36409 -30.3761 15.5457 -30.6373 -0.304656 33.2351 13.4907 31.2553 10.7912 TIMING: 45528500 CPU: 66228.7, 0.00968642/step Wall: 66228.7, 0.00968642/step, 12.0313 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45528500 1827.9640 10468.0590 6819.0629 89.7001 -81314.2273 597.7398 0.0000 0.0000 24281.8091 -37229.8924 308.5764 -61511.7015 -37061.2291 310.2146 113.7491 133.0003 350585.7430 4.2471 4.9502 LDB: ============= START OF LOAD BALANCING ============== 66234.8 LDB: ============== END OF LOAD BALANCING =============== 66234.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66234.8 LDB: ============= START OF LOAD BALANCING ============== 66235.2 LDB: Largest compute 2528 load 0.042807 is 13.0% of average load 0.330135 LDB: Average compute 0.012494 is 3.8% of average load 0.330135 LDB: TIME 66235.2 LOAD: AVG 0.330135 MAX 0.361017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66235.2 LOAD: AVG 0.330135 MAX 0.361017 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66235.2 LOAD: AVG 0.330135 MAX 0.349483 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66235.2 LDB: =============== DONE WITH MIGRATION ================ 66235.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45529000 339.937 -85.3361 -204.547 -85.3361 0.337717 -234.367 -204.547 -234.367 -779.874 GPRESSURE: 45529000 243.166 -22.6018 -16.6768 -137.875 20.7432 -280.148 -129.073 -154.104 -691.468 PRESSAVG: 45529000 -15.209 23.7607 -2.05962 23.7607 -1.80363 -18.1128 -2.05962 -18.1128 11.1459 GPRESSAVG: 45529000 -14.358 24.7853 -1.78142 23.0214 -2.43452 -18.0406 -0.742599 -17.2066 10.1622 TIMING: 45529000 CPU: 66233.6, 0.00972264/step Wall: 66233.6, 0.00972264/step, 12.075 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45529000 1948.1871 10581.8253 6880.5371 84.8182 -81448.0437 591.5781 0.0000 0.0000 24306.8880 -37054.2100 308.8951 -61361.0980 -36881.2029 309.5158 -146.5331 -142.5196 350044.7689 -1.9556 -2.2101 PRESSURE: 45529500 -213.302 115.801 7.76074 115.801 138.455 86.5233 7.76074 86.5233 376.301 GPRESSURE: 45529500 -148.241 -34.7176 55.1588 79.7564 207.996 151.942 105.612 -240.721 322.314 PRESSAVG: 45529500 -12.7172 -4.89258 -2.50805 -4.89258 17.5735 26.2627 -2.50805 26.2627 -8.52627 GPRESSAVG: 45529500 -12.8304 -7.89836 -2.78184 -4.83185 16.8346 27.3157 -2.20565 25.5317 -8.79949 TIMING: 45529500 CPU: 66238.4, 0.00970371/step Wall: 66238.4, 0.00970371/step, 12.0501 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45529500 1945.9535 10445.6954 6967.4634 83.3881 -81638.0670 785.2021 0.0000 0.0000 24201.1692 -37209.1952 307.5516 -61410.3644 -37039.0828 309.6458 100.4848 127.3562 351353.0931 -1.2233 -1.5984 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 -218.075 -23.2219 -193.07 -23.2219 -291.294 -61.126 -193.07 -61.126 -37.3598 GPRESSURE: 45530000 -236.257 -119.93 -205.775 100.101 -266.634 -89.4036 -25.3005 -218.379 -6.47702 PRESSAVG: 45530000 29.5533 33.9888 23.8677 33.9888 24.3571 -37.843 23.8677 -37.843 30.6579 GPRESSAVG: 45530000 28.2276 36.5192 22.0767 34.2464 25.4713 -36.5098 24.578 -39.1463 28.497 TIMING: 45530000 CPU: 66243.3, 0.00971717/step Wall: 66243.3, 0.00971717/step, 12.0655 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45530000 1916.2819 10494.4265 6857.6544 86.5678 -81242.5473 480.5010 0.0000 0.0000 24369.4584 -37037.6573 309.6902 -61407.1158 -36858.0881 309.9770 -182.2429 -169.7893 351674.2581 28.1894 27.3986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45530000 PRESSURE: 45530500 412.416 75.1606 -93.2395 75.1606 -41.0389 -101.221 -93.2395 -101.221 -114.35 GPRESSURE: 45530500 347.019 57.068 -256.253 -13.3996 131.984 57.7707 56.2321 -69.3634 -191.795 PRESSAVG: 45530500 -12.9049 29.1336 -8.36978 29.1336 55.9283 9.45446 -8.36978 9.45446 10.2034 GPRESSAVG: 45530500 -12.6834 29.6713 -6.27547 28.4991 56.0421 8.96981 -8.7251 10.1714 9.3146 TIMING: 45530500 CPU: 66248.1, 0.00970018/step Wall: 66248.1, 0.00970018/step, 12.043 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45530500 1820.0231 10438.7945 6873.1237 87.4718 -81506.4299 696.8737 0.0000 0.0000 24250.6488 -37339.4943 308.1804 -61590.1431 -37162.4736 309.7251 85.6757 95.7360 349919.3382 17.7422 17.5578 LDB: ============= START OF LOAD BALANCING ============== 66250.3 LDB: ============== END OF LOAD BALANCING =============== 66250.3 LDB: =============== DONE WITH MIGRATION ================ 66250.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66250.7 LDB: Largest compute 100 load 0.043545 is 13.2% of average load 0.330875 LDB: Average compute 0.012487 is 3.8% of average load 0.330875 LDB: TIME 66250.7 LOAD: AVG 0.330875 MAX 0.355516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66250.7 LOAD: AVG 0.330875 MAX 0.355516 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66250.7 LOAD: AVG 0.330875 MAX 0.350441 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66250.7 LDB: =============== DONE WITH MIGRATION ================ 66250.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45531000 -4.10736 22.3408 -151.089 22.3408 246.27 -72.823 -151.089 -72.823 211.95 GPRESSURE: 45531000 132.853 130.237 -134.736 28.8015 133.141 -86.2041 -34.0484 -306.749 257.316 PRESSAVG: 45531000 3.21323 5.61613 -27.2759 5.61613 0.73744 -14.3486 -27.2759 -14.3486 -10.6849 GPRESSAVG: 45531000 2.60591 3.89749 -27.2264 5.83609 2.06852 -15.4805 -25.3683 -14.2521 -10.0442 TIMING: 45531000 CPU: 66253, 0.00973394/step Wall: 66253, 0.00973394/step, 12.0836 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45531000 1907.5282 10485.7429 6864.9263 100.2437 -81550.0568 614.3850 0.0000 0.0000 24376.7282 -37200.5025 309.7826 -61577.2307 -37028.0809 309.5085 151.3711 174.4369 349985.9692 -2.2447 -1.7899 PRESSURE: 45531500 -294.826 -287.318 -210.516 -287.318 -136.306 198.183 -210.516 198.183 296.471 GPRESSURE: 45531500 -204.532 -211.153 -97.2181 -227.625 7.99218 311.484 -129.633 72.8954 197.782 PRESSAVG: 45531500 -63.4948 26.8671 -91.0917 26.8671 50.6834 -9.24905 -91.0917 -9.24905 27.0135 GPRESSAVG: 45531500 -62.5915 25.8754 -91.8158 27.2866 51.8478 -7.27105 -89.2078 -9.83137 25.079 TIMING: 45531500 CPU: 66257.9, 0.00980867/step Wall: 66257.9, 0.00980867/step, 12.175 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45531500 1914.1612 10322.4583 6861.0847 78.1123 -81162.9268 473.8367 0.0000 0.0000 24497.9811 -37015.2925 311.3235 -61513.2736 -36829.0808 309.6635 -44.8869 0.4139 350691.3302 4.7340 4.7784 PRESSURE: 45532000 -399.27 -36.685 -10.8682 -36.685 -354.03 24.8313 -10.8682 24.8313 718.573 GPRESSURE: 45532000 -315.339 -13.5433 144.184 190.705 -269.123 77.0444 -179.17 -135.282 613.306 PRESSAVG: 45532000 -18.5312 65.5119 -54.9078 65.5119 32.4473 26.2275 -54.9078 26.2275 30.0211 GPRESSAVG: 45532000 -18.4264 65.0444 -55.4835 66.6308 29.9766 25.8014 -54.7679 26.6723 30.7285 TIMING: 45532000 CPU: 66262.8, 0.00976489/step Wall: 66262.8, 0.00976489/step, 12.1193 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45532000 1908.2312 10449.7442 6906.1699 85.8341 -81231.3234 443.6723 0.0000 0.0000 24302.0441 -37135.6277 308.8335 -61437.6718 -36962.9740 310.4180 -11.5757 9.6145 351455.3741 14.6458 14.0929 LDB: ============= START OF LOAD BALANCING ============== 66266 LDB: ============== END OF LOAD BALANCING =============== 66266 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66266 LDB: ============= START OF LOAD BALANCING ============== 66266.3 LDB: Largest compute 132 load 0.047239 is 14.4% of average load 0.329124 LDB: Average compute 0.012434 is 3.8% of average load 0.329124 LDB: TIME 66266.3 LOAD: AVG 0.329124 MAX 0.353557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66266.4 LOAD: AVG 0.329124 MAX 0.353557 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66266.4 LOAD: AVG 0.329124 MAX 0.347623 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66266.4 LDB: =============== DONE WITH MIGRATION ================ 66266.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45532500 541.86 95.4525 -149.551 95.4525 223.761 -107.565 -149.551 -107.565 87.1743 GPRESSURE: 45532500 651.927 -206.35 -45.2037 -35.4111 85.6661 -155.836 -193.103 -5.99936 190.461 PRESSAVG: 45532500 -39.9314 21.7345 9.84725 21.7345 -7.42111 -29.4872 9.84725 -29.4872 -7.78007 GPRESSAVG: 45532500 -41.3414 20.2725 10.021 19.0038 -8.59457 -30.5878 9.23519 -28.5776 -9.11793 TIMING: 45532500 CPU: 66267.7, 0.00973146/step Wall: 66267.7, 0.00973146/step, 12.0765 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45532500 1899.4384 10287.2527 6973.9767 87.0499 -81674.0531 875.4183 0.0000 0.0000 24331.4045 -37219.5126 309.2067 -61550.9172 -37042.0212 308.7778 284.2654 309.3515 350411.7565 -18.3775 -19.6846 PRESSURE: 45533000 11.5116 -393.016 -123.376 -393.016 -417.485 138.596 -123.376 138.596 -264.147 GPRESSURE: 45533000 16.9319 -247.216 28.1715 -252.538 -243.121 203.149 -140.387 140.668 -290.506 PRESSAVG: 45533000 21.9963 -5.98665 -48.8313 -5.98665 -25.2797 45.8283 -48.8313 45.8283 11.0295 GPRESSAVG: 45533000 21.0478 -5.33052 -47.979 -7.46148 -26.5205 45.9376 -48.0007 46.1071 12.8997 TIMING: 45533000 CPU: 66272.5, 0.00963534/step Wall: 66272.5, 0.00963533/step, 11.9558 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45533000 1880.9285 10527.0365 6939.9041 94.6058 -81640.3679 767.2105 0.0000 0.0000 24251.2078 -37179.4746 308.1875 -61430.6824 -36996.4465 309.6199 -223.3734 -172.2318 349215.0270 2.5820 2.4757 PRESSURE: 45533500 -124.959 101.767 142.859 101.767 -277.375 61.9841 142.859 61.9841 -669.728 GPRESSURE: 45533500 23.1178 111.322 66.5285 158.289 -381.697 -46.0068 69.458 -95.2912 -648.962 PRESSAVG: 45533500 -13.7324 1.43384 -15.0198 1.43384 11.4383 -16.2407 -15.0198 -16.2407 -2.71947 GPRESSAVG: 45533500 -12.2926 1.51377 -13.933 2.20051 11.4597 -16.0591 -15.9288 -18.5397 -4.08316 TIMING: 45533500 CPU: 66277.3, 0.00963735/step Wall: 66277.3, 0.00963736/step, 11.957 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45533500 1942.6732 10687.9285 6910.4601 99.5851 -81152.6041 377.6789 0.0000 0.0000 24308.4771 -36825.8013 308.9153 -61134.2784 -36646.5827 310.1372 -357.3541 -335.8468 350409.1966 -1.6712 -1.6387 LDB: ============= START OF LOAD BALANCING ============== 66281.4 LDB: ============== END OF LOAD BALANCING =============== 66281.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66281.4 LDB: ============= START OF LOAD BALANCING ============== 66281.8 LDB: Largest compute 132 load 0.042736 is 13.0% of average load 0.328114 LDB: Average compute 0.012417 is 3.8% of average load 0.328114 LDB: TIME 66281.8 LOAD: AVG 0.328114 MAX 0.35623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66281.8 LOAD: AVG 0.328114 MAX 0.35623 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66281.8 LOAD: AVG 0.328114 MAX 0.347466 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66281.8 LDB: =============== DONE WITH MIGRATION ================ 66281.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45534000 -440.355 -337.068 73.9393 -337.068 -37.0329 258.851 73.9393 258.851 -313.843 GPRESSURE: 45534000 -248.686 -212.463 65.6923 -406.96 -85.2832 178.923 -55.6694 263.385 -378.45 PRESSAVG: 45534000 -54.6084 14.2872 -3.18528 14.2872 16.9433 -20.9321 -3.18528 -20.9321 14.6062 GPRESSAVG: 45534000 -54.2304 12.8307 -3.29299 13.6135 16.6054 -21.1753 -3.76649 -19.9398 16.2307 TIMING: 45534000 CPU: 66282.2, 0.00974907/step Wall: 66282.2, 0.00974907/step, 12.0943 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45534000 1896.5635 10492.1743 6814.6180 83.8340 -80991.3903 473.5641 0.0000 0.0000 24305.1528 -36925.4837 308.8730 -61230.6365 -36749.4056 310.3239 -263.7436 -237.4732 351848.7289 -7.6863 -7.1314 PRESSURE: 45534500 549.886 173.358 -48.9934 173.358 517.393 -202.971 -48.9934 -202.971 252.024 GPRESSURE: 45534500 597.421 140.407 35.1605 243.764 559.451 -247.313 -123.87 44.0788 246.19 PRESSAVG: 45534500 20.2923 -12.1642 -31.7914 -12.1642 16.7492 -8.46589 -31.7914 -8.46589 -9.21992 GPRESSAVG: 45534500 20.835 -14.2957 -32.3219 -10.5799 16.8691 -9.53411 -29.8428 -10.4135 -8.69209 TIMING: 45534500 CPU: 66287, 0.00973801/step Wall: 66287, 0.00973801/step, 12.0792 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45534500 1937.5059 10453.8932 6890.4465 95.8654 -81355.0699 704.7577 0.0000 0.0000 24538.6734 -36733.9277 311.8407 -61272.6011 -36552.3100 310.8113 439.7675 467.6872 350656.2800 9.2739 9.6706 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 220.963 -36.2772 72.3401 -36.2772 122.539 -157.994 72.3401 -157.994 -452.101 GPRESSURE: 45535000 342.537 -85.7344 203.063 85.4194 7.91495 -219.558 257.189 -311.233 -378.61 PRESSAVG: 45535000 -1.10895 -5.2174 -62.2373 -5.2174 51.0069 17.0789 -62.2373 17.0789 -17.2392 GPRESSAVG: 45535000 -1.56715 -4.97353 -62.6041 -4.27243 49.6358 17.9882 -64.6152 17.119 -17.9791 TIMING: 45535000 CPU: 66292, 0.00984107/step Wall: 66292, 0.00984107/step, 12.2057 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45535000 1914.2552 10530.9869 6906.8914 101.9671 -81183.6757 532.5393 0.0000 0.0000 24507.6925 -36689.3433 311.4469 -61197.0359 -36520.7230 312.1473 -36.1995 -9.3860 350903.2967 10.8862 10.0298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45535000 LDB: ============= START OF LOAD BALANCING ============== 66297.1 LDB: ============== END OF LOAD BALANCING =============== 66297.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66297.1 LDB: ============= START OF LOAD BALANCING ============== 66297.5 LDB: Largest compute 132 load 0.044209 is 13.3% of average load 0.331439 LDB: Average compute 0.012474 is 3.8% of average load 0.331439 LDB: TIME 66297.5 LOAD: AVG 0.331439 MAX 0.363317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66297.5 LOAD: AVG 0.331439 MAX 0.363317 PROXIES: TOTAL 1078 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66297.5 LOAD: AVG 0.331439 MAX 0.349933 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66297.5 LDB: =============== DONE WITH MIGRATION ================ 66297.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45535500 -54.9664 219.21 -93.8683 219.21 -134.45 -53.8011 -93.8683 -53.8011 -269.305 GPRESSURE: 45535500 -105.329 106.519 -140.111 93.6276 -69.3405 76.8222 -199.969 166.71 -188.16 PRESSAVG: 45535500 40.2396 5.57279 -92.1293 5.57279 -16.5646 -33.5894 -92.1293 -33.5894 -13.2945 GPRESSAVG: 45535500 39.3497 6.37281 -90.6263 3.80151 -14.6929 -32.0625 -93.1583 -35.8212 -13.206 TIMING: 45535500 CPU: 66296.8, 0.00974305/step Wall: 66296.8, 0.00974305/step, 12.0827 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45535500 1879.7794 10414.3635 6930.3108 81.2728 -81417.7455 623.1512 0.0000 0.0000 24353.3085 -37135.5593 309.4850 -61488.8677 -36948.3213 310.5835 -152.9068 -120.9432 349632.1581 3.4602 3.8169 PRESSURE: 45536000 -614.125 12.4423 557.885 12.4423 231.914 250.502 557.885 250.502 15.8742 GPRESSURE: 45536000 -566.278 48.455 570.853 119.179 119.218 264.678 403.316 310.762 148.804 PRESSAVG: 45536000 2.66847 -23.9995 -8.09855 -23.9995 -4.25668 0.159201 -8.09855 0.159201 4.24867 GPRESSAVG: 45536000 3.85104 -25.1472 -9.63736 -22.7183 -4.09138 0.495038 -6.19245 -0.480529 4.43251 TIMING: 45536000 CPU: 66301.7, 0.00970291/step Wall: 66301.7, 0.00970291/step, 12.0316 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45536000 1914.9476 10405.0812 6932.1694 82.0002 -81388.8647 576.8416 0.0000 0.0000 24278.0579 -37199.7667 308.5287 -61477.8246 -37017.7579 309.8015 -122.1124 -99.4186 350988.1465 0.8868 1.3974 PRESSURE: 45536500 415.52 -135.91 -91.3661 -135.91 -215.724 -5.98978 -91.3661 -5.98978 -84.9977 GPRESSURE: 45536500 296.272 -140.799 -64.7735 -308.859 -224.905 -77.6439 -154.13 -0.926185 129.407 PRESSAVG: 45536500 -60.0566 16.7081 -88.6577 16.7081 67.6385 -55.3316 -88.6577 -55.3316 -5.53416 GPRESSAVG: 45536500 -59.9881 17.5881 -88.8998 15.0247 68.4221 -54.2684 -87.6089 -55.4874 -5.06165 TIMING: 45536500 CPU: 66306.6, 0.00974245/step Wall: 66306.6, 0.00974245/step, 12.0793 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45536500 1904.1725 10469.2988 6917.1983 89.5947 -81631.9326 787.8505 0.0000 0.0000 24414.3469 -37049.4709 310.2607 -61463.8178 -36875.0030 309.4311 38.2663 66.9249 351256.6094 0.6826 1.1241 LDB: ============= START OF LOAD BALANCING ============== 66312.7 LDB: ============== END OF LOAD BALANCING =============== 66312.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66312.7 LDB: ============= START OF LOAD BALANCING ============== 66313.1 LDB: Largest compute 100 load 0.043342 is 13.2% of average load 0.328903 LDB: Average compute 0.012459 is 3.8% of average load 0.328903 LDB: TIME 66313.1 LOAD: AVG 0.328903 MAX 0.356367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66313.1 LOAD: AVG 0.328903 MAX 0.356367 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66313.1 LOAD: AVG 0.328903 MAX 0.348305 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66313.1 LDB: =============== DONE WITH MIGRATION ================ 66313.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45537000 114.139 -178.424 -124.443 -178.424 -176.403 -317.157 -124.443 -317.157 528.744 GPRESSURE: 45537000 202.048 83.5758 77.7821 -301.48 -178.042 -319.404 -255.841 -76.453 477.148 PRESSAVG: 45537000 53.8208 59.9718 -7.68573 59.9718 1.82613 -27.3169 -7.68573 -27.3169 5.45613 GPRESSAVG: 45537000 54.0723 61.8354 -6.017 61.6641 3.26166 -26.8913 -9.9387 -28.3157 5.38024 TIMING: 45537000 CPU: 66311.5, 0.00981797/step Wall: 66311.5, 0.00981797/step, 12.1716 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45537000 1858.3943 10349.7607 6883.9891 97.9209 -81470.3510 763.6881 0.0000 0.0000 24552.2214 -36964.3766 312.0128 -61516.5980 -36788.4086 309.8341 155.4931 167.0510 349707.2411 20.3677 20.9047 PRESSURE: 45537500 242.143 69.436 -340.843 69.436 -190.03 -5.99187 -340.843 -5.99187 116.28 GPRESSURE: 45537500 233.104 99.2802 -352.559 -88.3314 -117.174 45.4731 4.35263 174.532 134.753 PRESSAVG: 45537500 -8.70833 -25.2567 -50.9017 -25.2567 28.3481 -53.2947 -50.9017 -53.2947 5.3717 GPRESSAVG: 45537500 -7.84542 -26.708 -52.1374 -24.9486 29.1778 -54.4183 -49.1277 -51.3699 4.62382 TIMING: 45537500 CPU: 66316.3, 0.00973411/step Wall: 66316.3, 0.00973411/step, 12.0662 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45537500 1878.7621 10479.8190 6878.6283 88.1302 -81210.5201 572.9289 0.0000 0.0000 24293.5125 -37018.7391 308.7251 -61312.2515 -36831.4423 310.7994 56.1308 83.5609 348993.9300 8.3372 8.6521 PRESSURE: 45538000 -337.288 -233.054 -125.536 -233.054 -275.879 -324.862 -125.536 -324.862 -137.833 GPRESSURE: 45538000 -301.239 -166.685 -137.392 -67.6406 -251.976 -142.933 -196.523 -318.153 -80.7675 PRESSAVG: 45538000 2.55179 -50.2876 21.3951 -50.2876 -11.3068 9.8279 21.3951 9.8279 25.0093 GPRESSAVG: 45538000 2.99114 -50.9148 21.6444 -49.0092 -12.821 10.2078 20.3948 7.8654 24.61 TIMING: 45538000 CPU: 66321.2, 0.00978285/step Wall: 66321.2, 0.00978285/step, 12.1253 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45538000 1967.4906 10502.5073 6874.0500 91.8517 -81299.5868 494.1185 0.0000 0.0000 24363.5561 -37006.0127 309.6152 -61369.5688 -36835.4440 310.2999 -250.3333 -211.3275 350175.4960 5.4181 4.9267 PRESSURE: 45538500 -801.184 -342.481 -260.845 -342.481 -117.227 541.689 -260.845 541.689 -73.7424 GPRESSURE: 45538500 -777.424 -198.516 -219.443 -231.495 -219.316 515.875 -270.582 368.908 28.6725 PRESSAVG: 45538500 -59.8835 -47.3799 -0.677843 -47.3799 -11.8658 35.864 -0.677843 35.864 1.67555 GPRESSAVG: 45538500 -60.58 -49.5345 -2.91836 -47.7785 -11.5675 35.5544 -0.287496 35.7481 2.71546 TIMING: 45538500 CPU: 66326.1, 0.00974036/step Wall: 66326.1, 0.00974036/step, 12.0713 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45538500 1891.4747 10499.4512 6893.6708 93.0929 -81289.3066 382.4342 0.0000 0.0000 24418.4167 -37110.7660 310.3124 -61529.1827 -36927.5137 309.7337 -330.7176 -322.6893 349802.9504 -23.3579 -23.1440 LDB: ============= START OF LOAD BALANCING ============== 66328.3 LDB: ============== END OF LOAD BALANCING =============== 66328.3 LDB: =============== DONE WITH MIGRATION ================ 66328.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66328.7 LDB: Largest compute 2797 load 0.041170 is 12.4% of average load 0.330777 LDB: Average compute 0.012521 is 3.8% of average load 0.330777 LDB: TIME 66328.7 LOAD: AVG 0.330777 MAX 0.363688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66328.7 LOAD: AVG 0.330777 MAX 0.363688 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66328.7 LOAD: AVG 0.330777 MAX 0.350468 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66328.7 LDB: =============== DONE WITH MIGRATION ================ 66328.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45539000 -393.55 -86.8525 86.6368 -86.8525 -38.7039 263.991 86.6368 263.991 -164.757 GPRESSURE: 45539000 -414.647 38.1096 -124.277 123.006 25.9395 374.782 154.191 193.062 -136.229 PRESSAVG: 45539000 -81.7371 -5.8834 -29.6216 -5.8834 76.5193 59.317 -29.6216 59.317 9.2905 GPRESSAVG: 45539000 -79.76 -5.0294 -28.5955 -7.2558 76.1255 59.753 -30.9371 57.4414 9.95755 TIMING: 45539000 CPU: 66331, 0.00978019/step Wall: 66331, 0.00978019/step, 12.1193 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45539000 1884.8439 10423.6875 6895.0377 84.1767 -81561.2226 613.0651 0.0000 0.0000 24377.0186 -37283.3932 309.7863 -61660.4118 -37105.0272 310.2075 -199.0037 -174.9790 349370.0264 1.3576 2.1077 PRESSURE: 45539500 4.55476 4.94792 -135.46 4.94792 828.149 106.275 -135.46 106.275 117.031 GPRESSURE: 45539500 96.2582 17.0478 -49.2785 -60.7956 789.408 127.013 -106.876 115.15 109.106 PRESSAVG: 45539500 -13.0058 73.3618 5.47455 73.3618 73.8733 -22.9494 5.47455 -22.9494 1.30785 GPRESSAVG: 45539500 -12.142 72.7752 6.15031 72.1016 72.9111 -20.6198 6.00966 -21.111 1.29568 TIMING: 45539500 CPU: 66335.9, 0.00977223/step Wall: 66335.9, 0.00977223/step, 12.1081 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45539500 1867.2575 10399.7665 6937.8413 82.4822 -81448.2417 684.3575 0.0000 0.0000 24461.5676 -37014.9691 310.8608 -61476.5367 -36835.4629 309.9660 316.5783 331.5906 349942.6498 20.7251 20.6883 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 -436.858 -144.813 -504.713 -144.813 -231.591 103.686 -504.713 103.686 -109.071 GPRESSURE: 45540000 -325.433 -22.1566 -436.676 -124.211 -292.181 29.5812 -476.994 44.2835 -142.62 PRESSAVG: 45540000 -17.1573 62.3206 -29.8892 62.3206 74.5555 -28.1084 -29.8892 -28.1084 -28.2344 GPRESSAVG: 45540000 -18.6114 60.861 -30.7985 63.5484 74.376 -29.2841 -30.8564 -29.0247 -26.7256 TIMING: 45540000 CPU: 66340.8, 0.0098088/step Wall: 66340.8, 0.0098088/step, 12.152 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45540000 1920.8134 10411.5919 6924.9358 76.1139 -81435.2850 565.1325 0.0000 0.0000 24354.7778 -37181.9197 309.5037 -61536.6975 -37000.7914 310.0156 -259.1732 -253.4112 349772.5283 9.7213 9.6796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45540000 LDB: ============= START OF LOAD BALANCING ============== 66344 LDB: ============== END OF LOAD BALANCING =============== 66344 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66344 LDB: ============= START OF LOAD BALANCING ============== 66344.4 LDB: Largest compute 2504 load 0.044017 is 13.3% of average load 0.330298 LDB: Average compute 0.012491 is 3.8% of average load 0.330298 LDB: TIME 66344.4 LOAD: AVG 0.330298 MAX 0.356861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66344.4 LOAD: AVG 0.330298 MAX 0.356861 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66344.4 LOAD: AVG 0.330298 MAX 0.349557 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66344.4 LDB: =============== DONE WITH MIGRATION ================ 66344.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45540500 -3.08716 -229.79 118.821 -229.79 -254.077 -155.705 118.821 -155.705 -6.41543 GPRESSURE: 45540500 -32.7775 -155.603 362.281 -375.881 -174.731 -169.008 426.821 22.1123 13.0108 PRESSAVG: 45540500 -41.5684 15.3961 -8.02324 15.3961 18.2124 9.75119 -8.02324 9.75119 -16.2103 GPRESSAVG: 45540500 -40.6312 16.5621 -8.9602 15.4375 17.3947 11.693 -6.33285 10.5039 -16.3282 TIMING: 45540500 CPU: 66345.7, 0.00987581/step Wall: 66345.7, 0.00987581/step, 12.2337 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45540500 1883.3639 10334.6823 6890.6537 100.9837 -81326.7295 607.0508 0.0000 0.0000 24456.9755 -37053.0197 310.8024 -61509.9951 -36864.6088 309.3510 -87.8598 -64.8327 350356.4034 -13.1888 -13.1882 PRESSURE: 45541000 420.104 -19.45 13.3434 -19.45 -150.264 81.4881 13.3434 81.4881 43.0515 GPRESSURE: 45541000 389.665 8.41629 63.3661 -3.70722 -59.0084 -0.572059 33.6937 22.7169 -2.47572 PRESSAVG: 45541000 4.48023 85.7442 44.8777 85.7442 -40.3159 -17.4661 44.8777 -17.4661 19.4749 GPRESSAVG: 45541000 5.5664 85.1965 44.9394 86.9227 -39.3087 -18.6604 43.1209 -16.8748 17.8264 TIMING: 45541000 CPU: 66350.6, 0.00981523/step Wall: 66350.6, 0.00981523/step, 12.1573 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45541000 1880.1347 10482.3480 6905.6422 92.3875 -81416.2392 785.8986 0.0000 0.0000 24518.7952 -36751.0330 311.5880 -61269.8281 -36571.0006 309.9121 104.2971 109.3936 350762.3421 -5.4536 -5.3053 PRESSURE: 45541500 115.172 -407.98 132.869 -407.98 404.407 -24.3526 132.869 -24.3526 -982.632 GPRESSURE: 45541500 141.677 -198.115 139.589 -271.738 120.914 116.78 45.9807 -166.911 -757.532 PRESSAVG: 45541500 16.9486 45.2497 -14.9836 45.2497 -27.854 -20.8016 -14.9836 -20.8016 -24.2153 GPRESSAVG: 45541500 15.0948 43.6951 -15.7297 45.4271 -29.5064 -20.253 -16.892 -20.359 -22.132 TIMING: 45541500 CPU: 66355.5, 0.00977642/step Wall: 66355.5, 0.00977642/step, 12.1078 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45541500 1999.8793 10435.7648 6873.4036 84.0820 -81238.9183 479.3606 0.0000 0.0000 24277.7365 -37088.6914 308.5246 -61366.4279 -36918.8384 309.7419 -154.3511 -164.9807 351047.6195 -11.7069 -12.1812 LDB: ============= START OF LOAD BALANCING ============== 66359.7 LDB: ============== END OF LOAD BALANCING =============== 66359.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66359.7 LDB: ============= START OF LOAD BALANCING ============== 66360.1 LDB: Largest compute 98 load 0.044571 is 13.5% of average load 0.329376 LDB: Average compute 0.012477 is 3.8% of average load 0.329376 LDB: TIME 66360.1 LOAD: AVG 0.329376 MAX 0.355803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66360.1 LOAD: AVG 0.329376 MAX 0.355803 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66360.1 LOAD: AVG 0.329376 MAX 0.348434 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66360.1 LDB: =============== DONE WITH MIGRATION ================ 66360.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45542000 -491.597 -177.694 344.073 -177.694 -140.948 -358.009 344.073 -358.009 -395.435 GPRESSURE: 45542000 -366.472 -157.145 107.478 -134.609 -186.275 -435.989 394.466 -319.301 -407.567 PRESSAVG: 45542000 0.576708 41.887 -18.7231 41.887 3.27168 39.531 -18.7231 39.531 -3.26297 GPRESSAVG: 45542000 2.03062 43.4192 -21.562 42.1569 -0.0432113 40.8857 -17.9985 38.6762 -2.77587 TIMING: 45542000 CPU: 66360.4, 0.00976679/step Wall: 66360.4, 0.00976679/step, 12.0945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45542000 1889.8481 10441.2312 6808.8636 100.4089 -80999.9939 435.8997 0.0000 0.0000 24628.5541 -36695.1883 312.9829 -61323.7424 -36512.1105 310.8464 -342.6601 -320.1045 351428.7738 0.1951 -0.2628 PRESSURE: 45542500 -141.64 301.399 126.239 301.399 1.8714 -128.973 126.239 -128.973 86.9631 GPRESSURE: 45542500 -91.6144 142.028 100.798 421.67 -79.9773 -119.053 325.857 88.8418 169.709 PRESSAVG: 45542500 -0.782784 89.7967 -22.7784 89.7967 -13.4135 -17.8452 -22.7784 -17.8452 8.46681 GPRESSAVG: 45542500 -1.5391 90.8323 -20.997 90.3764 -13.2407 -19.1412 -24.1999 -18.5893 7.19807 TIMING: 45542500 CPU: 66365.3, 0.0097591/step Wall: 66365.3, 0.0097591/step, 12.0837 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45542500 1885.4812 10475.4417 6853.1124 87.6703 -81282.8503 577.8431 0.0000 0.0000 24625.7952 -36777.5064 312.9478 -61403.3016 -36594.2372 311.2755 -17.6017 -0.6277 351254.0601 -1.9098 -2.5272 PRESSURE: 45543000 -137.802 130.927 83.7195 130.927 -323.147 -185.664 83.7195 -185.664 98.6697 GPRESSURE: 45543000 -63.9649 217.554 12.8645 78.7831 -334.222 -126.397 -41.4136 -196.383 192.293 PRESSAVG: 45543000 42.3895 49.8241 52.4808 49.8241 1.41539 -3.26523 52.4808 -3.26523 -18.1849 GPRESSAVG: 45543000 42.3639 48.0323 54.7041 47.592 -0.871966 -3.96363 51.3531 -2.6291 -17.6638 TIMING: 45543000 CPU: 66370.2, 0.00977008/step Wall: 66370.2, 0.00977008/step, 12.0959 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45543000 1858.5244 10487.2108 6889.1158 89.0831 -81043.7468 329.3439 0.0000 0.0000 24363.8426 -37026.6262 309.6189 -61390.4689 -36841.2674 310.4949 -120.7597 -68.6313 349519.2806 8.5400 7.9427 LDB: ============= START OF LOAD BALANCING ============== 66375.3 LDB: ============== END OF LOAD BALANCING =============== 66375.3 LDB: =============== DONE WITH MIGRATION ================ 66375.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66375.7 LDB: Largest compute 132 load 0.044618 is 13.5% of average load 0.330733 LDB: Average compute 0.012479 is 3.8% of average load 0.330733 LDB: TIME 66375.7 LOAD: AVG 0.330733 MAX 0.362485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66375.7 LOAD: AVG 0.330733 MAX 0.362485 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66375.7 LOAD: AVG 0.330733 MAX 0.350001 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66375.7 LDB: =============== DONE WITH MIGRATION ================ 66375.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45543500 -454.539 -440.24 -104.822 -440.24 -249.979 119.551 -104.822 119.551 -730.521 GPRESSURE: 45543500 -557.206 -215.027 -157.971 -390.459 -272.773 17.4653 -144.265 9.38023 -538.52 PRESSAVG: 45543500 43.4823 1.19722 -34.3557 1.19722 -9.66767 -54.0161 -34.3557 -54.0161 4.58123 GPRESSAVG: 45543500 43.3309 0.882713 -35.0997 1.14817 -7.91497 -52.6779 -35.4707 -55.0397 2.6963 TIMING: 45543500 CPU: 66375.1, 0.00979664/step Wall: 66375.1, 0.00979663/step, 12.1274 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45543500 1902.6221 10398.8508 6830.7595 87.0813 -81220.4387 535.7281 0.0000 0.0000 24403.0737 -37062.3233 310.1174 -61465.3969 -36885.9011 310.0656 -478.3464 -456.1664 350947.4375 12.7986 12.7041 PRESSURE: 45544000 -197.196 254.485 -253.373 254.485 -504.532 43.7518 -253.373 43.7518 -561.296 GPRESSURE: 45544000 -117.314 187.803 -189.449 220.03 -490.583 157.363 -123.925 -204.372 -588.379 PRESSAVG: 45544000 14.1155 45.959 6.6759 45.959 13.0176 32.5828 6.6759 32.5828 15.1487 GPRESSAVG: 45544000 13.5275 46.7586 7.8728 46.9661 13.643 32.0235 7.34254 34.8538 16.2387 TIMING: 45544000 CPU: 66379.9, 0.0097533/step Wall: 66379.9, 0.0097533/step, 12.0724 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45544000 1921.0426 10498.9253 6924.3684 76.7161 -81228.4133 484.1055 0.0000 0.0000 24495.3396 -36827.9158 311.2900 -61323.2554 -36642.2499 311.0932 -421.0078 -398.7587 350865.0077 14.0939 14.4697 PRESSURE: 45544500 -610.66 -336.391 135.411 -336.391 -389.241 98.3764 135.411 98.3764 -800.179 GPRESSURE: 45544500 -464.308 -406.837 109.657 -174.776 -390.241 89.5716 113.92 18.1776 -869.327 PRESSAVG: 45544500 -46.3354 63.6663 2.35086 63.6663 -34.5297 -25.3756 2.35086 -25.3756 18.2395 GPRESSAVG: 45544500 -45.8282 60.9044 -0.292482 64.2288 -34.3972 -23.4191 2.8127 -27.0054 18.1203 TIMING: 45544500 CPU: 66384.8, 0.00975663/step Wall: 66384.8, 0.00975663/step, 12.0752 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45544500 1944.0702 10560.9430 6902.7923 82.1078 -81518.9419 568.4661 0.0000 0.0000 24463.3101 -36997.2524 310.8829 -61460.5625 -36819.7687 311.0762 -600.0267 -574.6252 351269.1921 -20.8752 -20.7017 LDB: ============= START OF LOAD BALANCING ============== 66390.9 LDB: ============== END OF LOAD BALANCING =============== 66390.9 LDB: =============== DONE WITH MIGRATION ================ 66390.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66391.3 LDB: Largest compute 98 load 0.043587 is 13.2% of average load 0.329961 LDB: Average compute 0.012465 is 3.8% of average load 0.329961 LDB: TIME 66391.3 LOAD: AVG 0.329961 MAX 0.356195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66391.3 LOAD: AVG 0.329961 MAX 0.356195 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66391.3 LOAD: AVG 0.329961 MAX 0.348792 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66391.3 LDB: =============== DONE WITH MIGRATION ================ 66391.3 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 603.485 -14.8176 -155.68 -14.8176 -132.598 -144.979 -155.68 -144.979 336.432 GPRESSURE: 45545000 731.858 152.714 -146.426 -104.407 -112.964 -58.8875 -169.675 87.2147 191.378 PRESSAVG: 45545000 21.3648 -2.61346 -2.81987 -2.61346 19.0272 -4.65588 -2.81987 -4.65588 -11.0794 GPRESSAVG: 45545000 23.1056 -3.08669 -4.05639 -2.6502 17.7465 -4.49643 0.43841 -4.53539 -11.2314 TIMING: 45545000 CPU: 66389.8, 0.00988944/step Wall: 66389.8, 0.00988944/step, 12.2382 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45545000 1903.5874 10406.0100 6908.4593 80.1607 -81448.5391 642.2946 0.0000 0.0000 24432.1109 -37075.9162 310.4864 -61508.0272 -36888.5298 310.5610 269.1064 270.0907 350300.7026 9.7708 9.8735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45545000 PRESSURE: 45545500 64.4129 144.694 261.56 144.694 -314.53 -52.417 261.56 -52.417 480.426 GPRESSURE: 45545500 -62.691 181.498 334.767 60.3539 -185.322 -15.4223 17.2171 1.96301 593.274 PRESSAVG: 45545500 -25.2836 1.88808 80.9431 1.88808 4.42822 69.5217 80.9431 69.5217 -6.21409 GPRESSAVG: 45545500 -25.4686 2.65987 83.013 1.98054 5.82158 68.3022 79.9728 65.5558 -7.79318 TIMING: 45545500 CPU: 66394.7, 0.00980696/step Wall: 66394.7, 0.00980696/step, 12.1347 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45545500 1906.2409 10491.1063 6834.4855 85.8974 -81417.6577 763.2226 0.0000 0.0000 24246.0070 -37090.6979 308.1214 -61336.7049 -36922.6757 310.1501 76.7695 115.0868 350546.5622 -9.0231 -9.1467 PRESSURE: 45546000 53.6051 -362.122 91.9079 -362.122 95.9476 -6.98923 91.9079 -6.98923 -78.9944 GPRESSURE: 45546000 73.3811 -382.686 285.915 -234.194 269.335 74.4671 -45.0002 72.4351 -221.472 PRESSAVG: 45546000 -26.6769 -1.1507 -20.1958 -1.1507 20.0925 4.336 -20.1958 4.336 29.7421 GPRESSAVG: 45546000 -28.595 -0.418808 -20.9726 -3.3279 19.9752 5.01444 -20.746 3.26293 29.5657 TIMING: 45546000 CPU: 66399.5, 0.00967698/step Wall: 66399.5, 0.00967698/step, 11.9726 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45546000 1913.5524 10421.9263 6896.7895 86.3587 -81510.2615 651.5067 0.0000 0.0000 24475.8621 -37064.2657 311.0424 -61540.1278 -36885.6432 310.0418 23.5194 40.4145 350703.4355 7.7192 6.9820 PRESSURE: 45546500 262.367 -254.37 -286.485 -254.37 309.892 -58.842 -286.485 -58.842 -471.576 GPRESSURE: 45546500 271.612 -99.3576 -127.893 -147.705 302.689 -177.767 -315.973 151.534 -376.368 PRESSAVG: 45546500 -48.2257 8.81966 13.1229 8.81966 28.6733 -29.5338 13.1229 -29.5338 25.4454 GPRESSAVG: 45546500 -48.1484 6.77242 15.2329 10.6908 27.6679 -30.4136 13.42 -31.3716 24.3308 TIMING: 45546500 CPU: 66404.3, 0.00968834/step Wall: 66404.3, 0.00968834/step, 11.9853 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45546500 1919.4126 10366.2750 6881.0863 90.8723 -81551.7593 765.0025 0.0000 0.0000 24154.6708 -37374.4397 306.9607 -61529.1105 -37190.9935 310.0646 33.5610 65.9777 350532.9929 1.9644 1.2834 LDB: ============= START OF LOAD BALANCING ============== 66406.5 LDB: ============== END OF LOAD BALANCING =============== 66406.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66406.5 LDB: ============= START OF LOAD BALANCING ============== 66406.9 LDB: Largest compute 132 load 0.044345 is 13.5% of average load 0.328910 LDB: Average compute 0.012431 is 3.8% of average load 0.328910 LDB: TIME 66406.9 LOAD: AVG 0.32891 MAX 0.355544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66406.9 LOAD: AVG 0.32891 MAX 0.355544 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66406.9 LOAD: AVG 0.32891 MAX 0.347862 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66406.9 LDB: =============== DONE WITH MIGRATION ================ 66406.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45547000 -24.7792 61.2027 16.3338 61.2027 -170.598 307.459 16.3338 307.459 -13.8985 GPRESSURE: 45547000 94.4241 62.5296 -65.9293 -39.4272 -186.048 335.158 52.6768 306.179 -72.4669 PRESSAVG: 45547000 3.09987 -3.90457 19.9271 -3.90457 34.1314 -13.1281 19.9271 -13.1281 7.89046 GPRESSAVG: 45547000 4.64727 -2.41491 19.8575 -6.21718 32.5702 -13.4231 18.4396 -13.3025 7.67128 TIMING: 45547000 CPU: 66409.2, 0.00973999/step Wall: 66409.2, 0.00973999/step, 12.0478 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45547000 1897.4261 10545.4229 6812.2630 102.5317 -81438.9709 474.4180 0.0000 0.0000 24423.8298 -37183.0794 310.3812 -61606.9092 -37004.8153 309.0418 -69.7584 -54.6970 349946.7899 15.0406 14.9629 PRESSURE: 45547500 -140.691 45.1814 -143.267 45.1814 -30.1334 -223.889 -143.267 -223.889 -323.216 GPRESSURE: 45547500 -109.88 -14.1934 -98.0931 84.9071 -111.121 -56.412 50.3528 -255.597 -254.151 PRESSAVG: 45547500 -48.7999 8.53996 14.6406 8.53996 75.2001 -19.646 14.6406 -19.646 -8.12556 GPRESSAVG: 45547500 -49.405 7.93329 14.1891 9.24527 76.4759 -17.9535 15.9342 -20.365 -7.76383 TIMING: 45547500 CPU: 66414.1, 0.00976194/step Wall: 66414.1, 0.00976194/step, 12.0736 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45547500 1886.6376 10512.3740 6886.6684 78.8060 -81477.4477 636.2976 0.0000 0.0000 24545.7570 -36930.9070 311.9307 -61476.6640 -36741.5414 309.9933 -164.6802 -158.3840 349798.2256 6.0915 6.4357 PRESSURE: 45548000 342.503 -23.7482 400.06 -23.7482 -525.26 -22.6996 400.06 -22.6996 -288.927 GPRESSURE: 45548000 366.896 -174.594 313.87 -151.13 -362.992 49.0961 146.727 3.34267 -407.981 PRESSAVG: 45548000 12.2166 10.2135 54.3664 10.2135 39.2424 -26.7989 54.3664 -26.7989 -26.6762 GPRESSAVG: 45548000 10.495 8.95612 55.8579 8.96134 38.0434 -26.355 53.4903 -27.5231 -27.6748 TIMING: 45548000 CPU: 66419, 0.00975434/step Wall: 66419, 0.00975434/step, 12.0629 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45548000 1934.2450 10359.1526 6886.7936 109.3840 -81297.5948 448.4453 0.0000 0.0000 24655.8425 -36903.7320 313.3297 -61559.5744 -36732.8299 311.1003 -157.2278 -134.6923 350833.4195 8.2609 6.9545 LDB: ============= START OF LOAD BALANCING ============== 66422.1 LDB: ============== END OF LOAD BALANCING =============== 66422.1 LDB: =============== DONE WITH MIGRATION ================ 66422.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66422.5 LDB: Largest compute 132 load 0.041627 is 12.6% of average load 0.330254 LDB: Average compute 0.012477 is 3.8% of average load 0.330254 LDB: TIME 66422.5 LOAD: AVG 0.330254 MAX 0.35644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66422.5 LOAD: AVG 0.330254 MAX 0.35644 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66422.5 LOAD: AVG 0.330254 MAX 0.349543 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66422.5 LDB: =============== DONE WITH MIGRATION ================ 66422.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45548500 134.295 68.126 251.393 68.126 -15.3181 106.711 251.393 106.711 416.693 GPRESSURE: 45548500 305.306 27.3708 201.503 61.3868 92.4933 47.8963 203.786 64.8314 197.871 PRESSAVG: 45548500 -13.2186 -15.3908 6.41737 -15.3908 -9.41499 -37.1727 6.41737 -37.1727 15.7503 GPRESSAVG: 45548500 -13.0357 -16.2648 7.04834 -15.7999 -10.6666 -37.9811 5.71399 -35.9076 15.577 TIMING: 45548500 CPU: 66423.8, 0.00974885/step Wall: 66423.8, 0.00974885/step, 12.0547 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45548500 1916.9935 10463.0179 6866.3960 80.8117 -81705.0092 833.0134 0.0000 0.0000 24565.6824 -36979.0943 312.1839 -61544.7767 -36800.5984 311.5594 178.5565 198.5571 350984.9816 -2.2944 -2.7084 PRESSURE: 45549000 -281.916 92.8826 -41.661 92.8826 -57.063 -186.128 -41.661 -186.128 -29.5073 GPRESSURE: 45549000 -372.268 152.061 94.136 23.1848 -171.351 -265.719 -217.515 50.1688 219.411 PRESSAVG: 45549000 -40.952 -10.3647 -18.5986 -10.3647 16.1461 -17.173 -18.5986 -17.173 10.2612 GPRESSAVG: 45549000 -41.0015 -11.5573 -18.9935 -13.1288 15.7519 -18.2948 -15.2444 -14.4368 10.9298 TIMING: 45549000 CPU: 66428.7, 0.00966587/step Wall: 66428.7, 0.00966586/step, 11.9508 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45549000 1910.2330 10472.7163 6839.0352 84.5605 -81470.6843 834.5828 0.0000 0.0000 24317.5191 -37012.0375 309.0302 -61329.5565 -36838.6864 310.8614 -122.8288 -108.0695 351307.5934 -4.8482 -4.7732 PRESSURE: 45549500 -220.231 205.701 36.3595 205.701 -1134.77 92.6495 36.3595 92.6495 200.981 GPRESSURE: 45549500 -308.341 130.018 15.5382 133.255 -903.551 64.833 35.337 -25.0062 158.061 PRESSAVG: 45549500 5.85747 -34.2177 -15.452 -34.2177 -82.6599 25.0362 -15.452 25.0362 16.7907 GPRESSAVG: 45549500 5.00891 -34.7417 -15.14 -33.9774 -81.8449 25.6559 -15.1027 25.3856 17.8111 TIMING: 45549500 CPU: 66433.5, 0.00970351/step Wall: 66433.5, 0.00970352/step, 11.996 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45549500 1967.5863 10440.2371 6854.7111 106.0221 -81503.0516 711.8720 0.0000 0.0000 24485.2331 -36937.3898 311.1615 -61422.6229 -36763.8255 310.5494 -384.6744 -351.2769 350011.7650 -20.0039 -19.6749 LDB: ============= START OF LOAD BALANCING ============== 66437.7 LDB: ============== END OF LOAD BALANCING =============== 66437.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66437.7 LDB: ============= START OF LOAD BALANCING ============== 66438.1 LDB: Largest compute 132 load 0.044502 is 13.5% of average load 0.329974 LDB: Average compute 0.012462 is 3.8% of average load 0.329974 LDB: TIME 66438.1 LOAD: AVG 0.329974 MAX 0.351423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66438.1 LOAD: AVG 0.329974 MAX 0.351423 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66438.1 LOAD: AVG 0.329974 MAX 0.349562 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66438.1 LDB: =============== DONE WITH MIGRATION ================ 66438.1 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 -509.769 32.974 -288.509 32.974 -695.677 575.154 -288.509 575.154 -116.288 GPRESSURE: 45550000 -443.646 112.951 -70.9607 52.073 -697.263 506.391 -233.776 484.32 -127.943 PRESSAVG: 45550000 12.07 8.15799 50.5939 8.15799 -7.10897 -59.3877 50.5939 -59.3877 8.72806 GPRESSAVG: 45550000 11.2207 7.79464 52.2729 9.60246 -5.33958 -59.1212 49.7989 -57.8843 8.11126 TIMING: 45550000 CPU: 66438.5, 0.00990194/step Wall: 66438.5, 0.00990194/step, 12.2399 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45550000 1982.8290 10484.7595 6850.2004 77.4146 -81287.9266 521.0967 0.0000 0.0000 24306.8898 -37064.7366 308.8951 -61371.6264 -36886.8269 311.4039 -440.5781 -422.9507 350952.0575 4.5630 4.6641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45550000 PRESSURE: 45550500 -9.29662 -227.915 -243.385 -227.915 -214.089 -121.486 -243.385 -121.486 -332.57 GPRESSURE: 45550500 -52.5402 -149.352 -250.561 -286.007 -94.4241 -137.46 -197.706 -204.503 -411.257 PRESSAVG: 45550500 11.98 25.0761 2.63488 25.0761 18.9333 -51.8564 2.63488 -51.8564 16.4388 GPRESSAVG: 45550500 12.5785 24.2514 0.820488 26.5645 19.5226 -53.7452 1.05945 -53.551 16.0781 TIMING: 45550500 CPU: 66443.3, 0.0097217/step Wall: 66443.3, 0.0097217/step, 12.0158 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45550500 1955.5235 10456.0598 6861.9082 91.4139 -81708.8681 707.5675 0.0000 0.0000 24385.3951 -37251.0001 309.8928 -61636.3952 -37079.6300 309.3738 -185.3186 -186.0738 350203.6502 15.7841 16.0598 PRESSURE: 45551000 -70.7275 126.831 359.348 126.831 -65.6328 88.9163 359.348 88.9163 -487.578 GPRESSURE: 45551000 -145.148 48.1987 291.303 312.912 -16.0581 132.967 208.113 161.75 -461.117 PRESSAVG: 45551000 9.06246 55.1068 33.6248 55.1068 0.376059 -4.26597 33.6248 -4.26597 -30.2306 GPRESSAVG: 45551000 10.2694 54.5855 33.1039 54.2559 1.34089 -2.70029 33.6897 -4.4581 -29.622 TIMING: 45551000 CPU: 66448.2, 0.00976667/step Wall: 66448.2, 0.00976667/step, 12.07 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45551000 1893.9815 10398.3204 6878.8548 81.4007 -81347.3182 601.9631 0.0000 0.0000 24529.8388 -36962.9589 311.7284 -61492.7977 -36779.6895 309.9980 -207.9794 -207.4410 350310.3818 -6.9307 -6.0039 LDB: ============= START OF LOAD BALANCING ============== 66453.3 LDB: ============== END OF LOAD BALANCING =============== 66453.3 LDB: =============== DONE WITH MIGRATION ================ 66453.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66453.7 LDB: Largest compute 2612 load 0.045145 is 13.8% of average load 0.327619 LDB: Average compute 0.012423 is 3.8% of average load 0.327619 LDB: TIME 66453.7 LOAD: AVG 0.327619 MAX 0.353308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66453.7 LOAD: AVG 0.327619 MAX 0.353308 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66453.7 LOAD: AVG 0.327619 MAX 0.346644 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66453.7 LDB: =============== DONE WITH MIGRATION ================ 66453.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45551500 373.264 -76.0289 16.5459 -76.0289 801.115 -112.021 16.5459 -112.021 297.398 GPRESSURE: 45551500 299.034 -45.3162 -37.2649 -59.2676 834.656 -72.4122 -110.761 -75.6344 377.873 PRESSAVG: 45551500 -14.7832 -73.8194 -11.9317 -73.8194 76.2412 -66.116 -11.9317 -66.116 -15.7124 GPRESSAVG: 45551500 -15.2178 -73.2301 -13.7508 -72.001 75.0958 -65.7309 -13.8737 -65.6609 -14.911 TIMING: 45551500 CPU: 66453.1, 0.00965301/step Wall: 66453.1, 0.00965301/step, 11.9282 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45551500 1849.5568 10448.1084 6832.2682 92.3793 -81273.7541 580.4432 0.0000 0.0000 24415.1741 -37055.8242 310.2712 -61470.9983 -36881.0600 310.5975 490.5922 503.8544 350376.1755 15.2485 14.9890 PRESSURE: 45552000 2.24072 -19.4655 502.741 -19.4655 323.373 61.2179 502.741 61.2179 1027.31 GPRESSURE: 45552000 21.2322 -118.418 393.952 -7.30809 356.374 -26.8165 465.232 176.954 1052.88 PRESSAVG: 45552000 -26.6513 10.9963 20.0216 10.9963 62.1396 23.5871 20.0216 23.5871 12.4165 GPRESSAVG: 45552000 -25.3688 12.5327 20.5612 9.49911 63.2629 24.0309 21.6724 24.9658 12.7902 TIMING: 45552000 CPU: 66457.9, 0.0097179/step Wall: 66457.9, 0.0097179/step, 12.007 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45552000 1858.3389 10423.2256 6917.6305 84.8737 -81392.5398 689.6695 0.0000 0.0000 24403.3886 -37015.4131 310.1214 -61418.8016 -36841.0582 311.2449 450.9742 476.8298 348730.8873 15.9683 16.8948 PRESSURE: 45552500 154.327 -69.6776 -431.501 -69.6776 210.887 -33.363 -431.501 -33.363 -195.687 GPRESSURE: 45552500 -21.5445 -27.8605 -431.091 -123.661 339.203 100.98 -397.38 75.0363 -125.253 PRESSAVG: 45552500 -9.54567 -52.2152 -4.9064 -52.2152 31.6707 14.9863 -4.9064 14.9863 5.46182 GPRESSAVG: 45552500 -11.9201 -52.9204 -6.17817 -50.8824 31.239 16.0684 -4.66573 13.941 5.9421 TIMING: 45552500 CPU: 66462.8, 0.00971542/step Wall: 66462.8, 0.00971542/step, 12.0026 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45552500 1936.9016 10517.1563 6870.0343 84.4519 -81263.9144 574.0502 0.0000 0.0000 24075.4556 -37205.8645 305.9540 -61281.3202 -37026.8049 309.4682 56.5090 64.1352 350194.3834 9.1956 8.4203 LDB: ============= START OF LOAD BALANCING ============== 66468.9 LDB: ============== END OF LOAD BALANCING =============== 66468.9 LDB: =============== DONE WITH MIGRATION ================ 66468.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66469.3 LDB: Largest compute 2612 load 0.044569 is 13.5% of average load 0.330745 LDB: Average compute 0.012480 is 3.8% of average load 0.330745 LDB: TIME 66469.3 LOAD: AVG 0.330745 MAX 0.360072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66469.3 LOAD: AVG 0.330745 MAX 0.360072 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66469.3 LOAD: AVG 0.330745 MAX 0.349978 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66469.3 LDB: =============== DONE WITH MIGRATION ================ 66469.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45553000 266.098 -153.087 70.2738 -153.087 -262.442 -137.05 70.2738 -137.05 -266.864 GPRESSURE: 45553000 319.322 -26.1456 106.02 -87.2586 -247.076 -288.932 12.0574 -150.987 -229.117 PRESSAVG: 45553000 30.0913 -5.13581 -17.9436 -5.13581 -5.84901 12.2232 -17.9436 12.2232 -17.8738 GPRESSAVG: 45553000 30.2027 -1.85986 -17.694 -5.25357 -6.235 12.8252 -17.5593 9.85012 -18.7696 TIMING: 45553000 CPU: 66467.7, 0.00980983/step Wall: 66467.7, 0.00980983/step, 12.1179 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45553000 1945.6734 10464.0161 6837.7816 87.0445 -81886.3026 817.0573 0.0000 0.0000 24348.7200 -37386.0098 309.4267 -61734.7297 -37217.3488 309.4568 -87.7360 -52.2902 350028.2337 2.1228 1.7327 PRESSURE: 45553500 -464.779 41.865 6.39211 41.865 75.1626 -18.4776 6.39211 -18.4776 -436.753 GPRESSURE: 45553500 -237.518 -58.6486 -134.642 20.8054 -47.968 15.4972 121.342 35.1027 -439.829 PRESSAVG: 45553500 -25.3124 16.6946 -3.25038 16.6946 -23.5657 11.2451 -3.25038 11.2451 -9.14423 GPRESSAVG: 45553500 -24.8014 17.0624 -2.98221 16.3835 -24.3802 11.3342 -3.75691 13.205 -9.45935 TIMING: 45553500 CPU: 66472.5, 0.00974247/step Wall: 66472.5, 0.00974247/step, 12.0333 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45553500 1913.1109 10337.2994 6890.7128 94.0624 -81342.0410 604.4925 0.0000 0.0000 24377.8925 -37124.4705 309.7974 -61502.3630 -36953.2792 309.0172 -275.4563 -241.7715 350017.2575 -19.3408 -19.5470 PRESSURE: 45554000 373.616 -244.191 3.39456 -244.191 766.586 -295.429 3.39456 -295.429 -90.3738 GPRESSURE: 45554000 493.873 -176.644 52.3902 -204.013 738.659 -157.674 86.2655 -366.999 -152.488 PRESSAVG: 45554000 22.4346 20.5647 4.89497 20.5647 -87.77 17.0826 4.89497 17.0826 -13.9365 GPRESSAVG: 45554000 19.8872 20.2824 5.1514 20.7922 -87.4598 15.8306 4.63954 15.7355 -13.9629 TIMING: 45554000 CPU: 66477.4, 0.0096838/step Wall: 66477.4, 0.0096838/step, 11.9595 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45554000 1865.0502 10453.5584 6843.2852 88.0556 -81901.3890 944.8761 0.0000 0.0000 24364.7935 -37341.7701 309.6310 -61706.5636 -37157.5263 308.7912 349.9428 360.0145 349394.8613 -26.4239 -27.1785 PRESSURE: 45554500 34.9187 -80.5739 -271.436 -80.5739 -13.9313 -78.5634 -271.436 -78.5634 513.625 GPRESSURE: 45554500 87.344 -73.6627 -232.274 210.372 74.8899 54.7162 -459.447 -14.7145 461.31 PRESSAVG: 45554500 36.7917 82.6953 -0.339347 82.6953 -7.39521 46.6947 -0.339347 46.6947 18.1179 GPRESSAVG: 45554500 37.675 83.0968 -0.175621 83.4946 -7.93126 48.4196 -0.157681 45.6458 17.7127 TIMING: 45554500 CPU: 66482.3, 0.00972225/step Wall: 66482.3, 0.00972225/step, 12.0056 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45554500 1939.6731 10468.7842 6766.9435 91.8254 -81325.5848 452.6651 0.0000 0.0000 24343.4622 -37262.2313 309.3599 -61605.6935 -37075.5463 309.7234 178.2041 207.8479 350097.1537 15.8381 15.8188 LDB: ============= START OF LOAD BALANCING ============== 66484.4 LDB: ============== END OF LOAD BALANCING =============== 66484.4 LDB: =============== DONE WITH MIGRATION ================ 66484.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66484.8 LDB: Largest compute 98 load 0.044078 is 13.4% of average load 0.329271 LDB: Average compute 0.012497 is 3.8% of average load 0.329271 LDB: TIME 66484.8 LOAD: AVG 0.329271 MAX 0.363748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66484.8 LOAD: AVG 0.329271 MAX 0.363748 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66484.8 LOAD: AVG 0.329271 MAX 0.348448 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66484.8 LDB: =============== DONE WITH MIGRATION ================ 66484.8 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 -250.149 -39.4839 -88.7956 -39.4839 158.555 47.1729 -88.7956 47.1729 -513.785 GPRESSURE: 45555000 -123.246 -52.361 92.1399 -22.4702 56.1175 -66.362 -193.706 46.6771 -527.071 PRESSAVG: 45555000 22.1972 21.1501 11.6345 21.1501 -37.512 9.51058 11.6345 9.51058 -2.17927 GPRESSAVG: 45555000 22.9093 20.9373 11.1059 20.5344 -38.4068 9.8555 9.96957 8.95991 -2.60571 TIMING: 45555000 CPU: 66487.1, 0.00978869/step Wall: 66487.1, 0.00978869/step, 12.0863 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45555000 1911.1612 10395.4848 6865.7812 90.0551 -81733.4769 649.1334 0.0000 0.0000 24422.7241 -37399.1371 310.3672 -61821.8612 -37213.5510 309.6788 -201.7930 -198.0666 350591.2525 -5.8314 -6.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45555000 PRESSURE: 45555500 -231.031 178.56 98.5944 178.56 -204.811 121.272 98.5944 121.272 -289.374 GPRESSURE: 45555500 -5.42377 13.2391 -60.4914 162.601 -266.704 -45.6788 227.942 -5.60302 -333.122 PRESSAVG: 45555500 -23.9701 13.676 28.3062 13.676 3.13211 -44.9573 28.3062 -44.9573 10.5406 GPRESSAVG: 45555500 -21.6665 13.0617 28.1457 13.6838 1.01117 -46.8679 30.0588 -43.1575 12.1655 TIMING: 45555500 CPU: 66492, 0.00977675/step Wall: 66492, 0.00977675/step, 12.0702 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45555500 1927.3385 10521.0098 6838.9985 104.1257 -81759.4888 659.2027 0.0000 0.0000 24472.2873 -37236.5264 310.9970 -61708.8137 -37062.5138 309.5170 -241.7390 -201.7498 350859.8078 -3.4325 -2.8299 PRESSURE: 45556000 117.836 -212.386 179.335 -212.386 -45.8904 375.763 179.335 375.763 -557.915 GPRESSURE: 45556000 251.504 -98.161 178.584 -139.369 -73.5827 319.816 175.07 446.981 -602.337 PRESSAVG: 45556000 37.4754 3.03297 84.5715 3.03297 -45.3965 13.6095 84.5715 13.6095 3.29803 GPRESSAVG: 45556000 35.4989 4.21977 85.1343 5.46792 -43.9146 12.6796 85.8944 12.5986 4.49019 TIMING: 45556000 CPU: 66496.9, 0.00966435/step Wall: 66496.9, 0.00966434/step, 11.9301 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45556000 1865.9887 10530.6318 6859.7832 94.7806 -81445.6097 601.3989 0.0000 0.0000 24301.6296 -37191.3970 308.8283 -61493.0266 -37022.1389 309.5131 -161.9900 -141.4719 350044.2249 -1.5410 -1.3085 LDB: ============= START OF LOAD BALANCING ============== 66500 LDB: ============== END OF LOAD BALANCING =============== 66500 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66500 LDB: ============= START OF LOAD BALANCING ============== 66500.4 LDB: Largest compute 2750 load 0.042152 is 12.8% of average load 0.329519 LDB: Average compute 0.012450 is 3.8% of average load 0.329519 LDB: TIME 66500.4 LOAD: AVG 0.329519 MAX 0.355984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66500.4 LOAD: AVG 0.329519 MAX 0.355984 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66500.4 LOAD: AVG 0.329519 MAX 0.348552 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66500.4 LDB: =============== DONE WITH MIGRATION ================ 66500.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45556500 -167.488 84.248 -107.787 84.248 -657.407 6.10833 -107.787 6.10833 121.869 GPRESSURE: 45556500 -91.2745 23.3922 -61.3107 215.71 -613.388 108.312 -276.789 -247.509 75.0505 PRESSAVG: 45556500 56.8882 -9.99221 32.7677 -9.99221 -24.1832 -2.72262 32.7677 -2.72262 -12.7062 GPRESSAVG: 45556500 58.3238 -11.1941 33.62 -11.2874 -23.9528 -1.71174 31.6564 -6.20675 -12.5864 TIMING: 45556500 CPU: 66501.7, 0.00966366/step Wall: 66501.7, 0.00966366/step, 11.9279 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45556500 1919.5335 10446.1305 6870.0762 86.5711 -81305.4106 453.3179 0.0000 0.0000 24477.2680 -37052.5133 311.0603 -61529.7813 -36869.4033 310.6347 -234.3420 -209.8707 351622.7586 6.6662 7.2616 PRESSURE: 45557000 -272.062 -101.973 348.379 -101.973 -113.841 -7.79005 348.379 -7.79005 -245.206 GPRESSURE: 45557000 -291.682 -42.5878 286.426 -14.0486 -149.455 36.2686 288.151 -116.382 -98.6364 PRESSAVG: 45557000 -10.5683 20.3548 12.1995 20.3548 -19.8105 18.7287 12.1995 18.7287 -19.1577 GPRESSAVG: 45557000 -10.9222 21.9102 12.1539 18.9658 -20.6149 18.8596 11.8704 20.9521 -18.7033 TIMING: 45557000 CPU: 66506.6, 0.0097482/step Wall: 66506.6, 0.0097482/step, 12.0309 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45557000 1890.6866 10380.2623 6892.3147 87.3231 -81357.8701 554.3898 0.0000 0.0000 24470.4887 -37082.4050 310.9742 -61552.8937 -36906.8947 310.2970 -210.3694 -179.9244 351320.0091 -16.5122 -16.7468 PRESSURE: 45557500 -286.464 205.072 -52.7046 205.072 -203.564 -280.133 -52.7046 -280.133 -680.022 GPRESSURE: 45557500 -229.229 242.68 -153.896 128.696 -197.575 -276.31 -41.5972 -235.87 -656.556 PRESSAVG: 45557500 -4.03913 32.8563 -3.5162 32.8563 13.2538 56.5075 -3.5162 56.5075 -14.0564 GPRESSAVG: 45557500 -3.68465 32.2982 -3.79926 33.0137 14.9761 55.8249 -3.22383 56.4132 -16.5253 TIMING: 45557500 CPU: 66511.4, 0.00962275/step Wall: 66511.4, 0.00962275/step, 11.8747 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45557500 1940.7228 10376.9546 6879.0899 82.0864 -81091.4412 485.4114 0.0000 0.0000 24204.4042 -37122.7719 307.5927 -61327.1761 -36943.9625 309.1368 -390.0167 -361.1198 351441.2822 -1.6139 -1.7446 LDB: ============= START OF LOAD BALANCING ============== 66515.5 LDB: ============== END OF LOAD BALANCING =============== 66515.5 LDB: =============== DONE WITH MIGRATION ================ 66515.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66515.9 LDB: Largest compute 2612 load 0.041028 is 12.5% of average load 0.328810 LDB: Average compute 0.012420 is 3.8% of average load 0.328810 LDB: TIME 66515.9 LOAD: AVG 0.32881 MAX 0.356333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66515.9 LOAD: AVG 0.32881 MAX 0.356333 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66515.9 LOAD: AVG 0.32881 MAX 0.348271 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66515.9 LDB: =============== DONE WITH MIGRATION ================ 66515.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45558000 656.009 114.961 -240.813 114.961 -28.6793 -161.901 -240.813 -161.901 180.078 GPRESSURE: 45558000 552.02 54.0906 -141.408 -82.7137 48.1386 -70.6977 -325.282 -138.379 260.716 PRESSAVG: 45558000 34.954 -4.47561 32.8427 -4.47561 19.5806 -3.43298 32.8427 -3.43298 11.189 GPRESSAVG: 45558000 34.7213 -4.01036 32.7845 -4.42472 18.7402 -3.25192 30.8167 -4.0758 11.5406 TIMING: 45558000 CPU: 66516.2, 0.00963401/step Wall: 66516.2, 0.00963401/step, 11.8873 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45558000 1957.7056 10480.4536 6818.4899 89.8541 -81439.0673 644.4404 0.0000 0.0000 24499.6585 -36948.4651 311.3448 -61448.1236 -36762.9626 309.9390 269.1359 286.9583 350521.6651 21.9079 21.6674 PRESSURE: 45558500 14.664 -117.484 28.4434 -117.484 -310.157 608.551 28.4434 608.551 -189.705 GPRESSURE: 45558500 -53.021 40.1545 77.565 64.8961 -259.854 561.016 14.7861 238.371 -138.308 PRESSAVG: 45558500 70.3288 -38.1949 14.1548 -38.1949 22.6579 32.6124 14.1548 32.6124 -7.80751 GPRESSAVG: 45558500 70.7813 -38.5258 16.0147 -37.2371 21.8887 31.9621 14.9726 32.9206 -7.99697 TIMING: 45558500 CPU: 66521.1, 0.00971878/step Wall: 66521.1, 0.00971878/step, 11.9905 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45558500 1910.1686 10419.9932 6856.9702 77.3947 -81235.3667 508.5552 0.0000 0.0000 24592.3072 -36869.9776 312.5222 -61462.2847 -36694.1158 310.5396 -161.7326 -150.3942 351329.8065 28.3931 28.2243 PRESSURE: 45559000 236.016 28.2884 -128.835 28.2884 -320.643 3.64561 -128.835 3.64561 -240.889 GPRESSURE: 45559000 196.93 55.2919 -111.149 97.3374 -151.156 136.567 -258.762 -22.0919 -324.629 PRESSAVG: 45559000 -37.5873 -9.47295 68.9879 -9.47295 14.3815 45.8603 68.9879 45.8603 -19.1351 GPRESSAVG: 45559000 -38.654 -8.3037 67.8649 -8.79377 14.6625 47.8064 67.2596 46.987 -19.0756 TIMING: 45559000 CPU: 66525.9, 0.00964192/step Wall: 66525.9, 0.00964192/step, 11.8944 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45559000 1921.8618 10498.0516 6888.2086 81.6161 -81432.4889 745.8913 0.0000 0.0000 24510.8989 -36785.9607 311.4877 -61296.8595 -36605.9853 312.0058 -108.5053 -92.9517 350334.4722 -14.1136 -14.3557 LDB: ============= START OF LOAD BALANCING ============== 66531 LDB: ============== END OF LOAD BALANCING =============== 66531 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66531 LDB: ============= START OF LOAD BALANCING ============== 66531.4 LDB: Largest compute 2774 load 0.043689 is 13.3% of average load 0.329564 LDB: Average compute 0.012490 is 3.8% of average load 0.329564 LDB: TIME 66531.4 LOAD: AVG 0.329564 MAX 0.351779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66531.4 LOAD: AVG 0.329564 MAX 0.351779 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66531.4 LOAD: AVG 0.329564 MAX 0.348063 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66531.4 LDB: =============== DONE WITH MIGRATION ================ 66531.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45559500 175.304 -297.375 252.84 -297.375 111.017 26.4855 252.84 26.4855 -429.792 GPRESSURE: 45559500 164.091 -299.48 251.434 -270.142 56.3128 155.505 130.207 -42.5545 -280.738 PRESSAVG: 45559500 26.8255 5.10347 -11.2561 5.10347 -32.8411 2.16174 -11.2561 2.16174 2.83761 GPRESSAVG: 45559500 26.8271 5.14854 -9.80382 5.51468 -32.626 1.31116 -11.9854 1.4471 2.52242 TIMING: 45559500 CPU: 66530.7, 0.00973546/step Wall: 66530.7, 0.00973546/step, 12.0084 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45559500 1939.1078 10300.0576 6878.6321 99.9914 -81133.5182 509.6462 0.0000 0.0000 24410.7370 -36995.3461 310.2148 -61406.0831 -36818.3490 311.1261 -47.8236 -20.1114 349651.7523 -1.0593 -1.0922 WRITING COORDINATES TO DCD FILE AT STEP 45560000 WRITING COORDINATES TO RESTART FILE AT STEP 45560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45560000 -41.9695 43.0185 -74.5479 43.0185 -204.429 190.148 -74.5479 190.148 128.915 GPRESSURE: 45560000 -59.6984 -32.265 124.327 35.1085 -118.429 -39.4443 -139.924 270.551 103.437 PRESSAVG: 45560000 -3.01229 -11.5773 36.0614 -11.5773 -14.6001 73.873 36.0614 73.873 -16.2236 GPRESSAVG: 45560000 -1.39105 -10.3661 37.1408 -10.0432 -17.9173 74.2023 35.5927 74.9123 -15.2291 TIMING: 45560000 CPU: 66535.6, 0.00968563/step Wall: 66535.6, 0.00968563/step, 11.9456 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45560000 1849.2102 10400.5528 6919.8174 83.2508 -81248.1873 490.9798 0.0000 0.0000 24271.5075 -37232.8689 308.4455 -61504.3763 -37055.6504 309.1156 -39.1610 -24.8970 350416.6643 -11.2787 -11.5125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45560000 PRESSURE: 45560500 15.6875 -79.3205 543.81 -79.3205 239.485 45.3023 543.81 45.3023 -31.8525 GPRESSURE: 45560500 -46.4487 -176.083 434.788 27.4132 297.272 74.3653 570.977 116.029 57.6147 PRESSAVG: 45560500 -14.6496 -36.8359 21.2683 -36.8359 10.1628 71.4908 21.2683 71.4908 -1.63158 GPRESSAVG: 45560500 -15.1095 -36.3568 18.9426 -34.5942 9.52252 72.8075 21.2013 71.6899 0.519979 TIMING: 45560500 CPU: 66540.5, 0.00972211/step Wall: 66540.5, 0.0097221/step, 11.9892 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45560500 1939.7468 10372.4462 6807.7096 84.4043 -81528.0245 758.2678 0.0000 0.0000 24433.7524 -37131.6974 310.5073 -61565.4497 -36953.1209 308.8182 74.4399 102.8126 349084.5795 -2.0395 -1.6890 LDB: ============= START OF LOAD BALANCING ============== 66546.5 LDB: ============== END OF LOAD BALANCING =============== 66546.5 LDB: =============== DONE WITH MIGRATION ================ 66546.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66546.9 LDB: Largest compute 95 load 0.043467 is 13.2% of average load 0.330157 LDB: Average compute 0.012456 is 3.8% of average load 0.330157 LDB: TIME 66546.9 LOAD: AVG 0.330157 MAX 0.357332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66546.9 LOAD: AVG 0.330157 MAX 0.357332 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66546.9 LOAD: AVG 0.330157 MAX 0.348893 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66546.9 LDB: =============== DONE WITH MIGRATION ================ 66546.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45561000 -80.4005 -229.165 11.2665 -229.165 303.842 209.535 11.2665 209.535 -542.896 GPRESSURE: 45561000 -9.44694 -322.485 -136.924 -316.91 215.385 208.186 16.2641 188.649 -516.306 PRESSAVG: 45561000 -24.7753 -14.3732 33.1286 -14.3732 51.2248 91.2758 33.1286 91.2758 -11.9862 GPRESSAVG: 45561000 -25.7961 -14.0306 33.826 -14.2304 52.2544 90.6385 34.6283 91.2795 -11.6777 TIMING: 45561000 CPU: 66545.3, 0.00971339/step Wall: 66545.3, 0.00971339/step, 11.9771 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45561000 1874.0550 10319.7295 6867.1633 86.8121 -81789.7679 810.1937 0.0000 0.0000 24444.3111 -37387.5032 310.6415 -61831.8144 -37207.9937 309.3902 -106.4849 -103.4561 349271.6619 4.8211 4.9269 PRESSURE: 45561500 -80.9021 -50.2471 385.193 -50.2471 -351.369 -97.1554 385.193 -97.1554 -52.9116 GPRESSURE: 45561500 -133.795 -54.6813 303.874 -169.29 -312.295 -213.944 218.203 97.1368 75.7708 PRESSAVG: 45561500 -3.68573 -32.2506 55.59 -32.2506 30.836 34.4584 55.59 34.4584 -13.1792 GPRESSAVG: 45561500 -3.55829 -30.0347 56.3251 -33.579 32.2543 36.9612 53.398 34.6165 -13.0281 TIMING: 45561500 CPU: 66550.2, 0.00973444/step Wall: 66550.2, 0.00973444/step, 12.0018 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45561500 1938.3577 10404.0877 6900.3686 100.9723 -81561.0455 637.6817 0.0000 0.0000 24385.0209 -37194.5567 309.8880 -61579.5776 -37016.3715 308.5344 -161.7274 -123.4396 349876.2948 4.6570 5.2226 PRESSURE: 45562000 -177.14 53.5559 -111.131 53.5559 -370.199 166.96 -111.131 166.96 166.614 GPRESSURE: 45562000 -128.567 -30.0934 31.0271 -144.714 -365.33 136.825 -74.7876 454.025 167.795 PRESSAVG: 45562000 -2.56245 15.0272 19.4001 15.0272 1.48493 36.749 19.4001 36.749 -6.30825 GPRESSAVG: 45562000 -2.66848 12.0174 19.1409 16.038 -0.756492 35.6783 21.0655 39.0638 -7.01355 TIMING: 45562000 CPU: 66555.1, 0.00975977/step Wall: 66555.1, 0.00975977/step, 12.0316 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45562000 2016.0856 10506.6824 6885.2289 92.0513 -81664.9618 688.2098 0.0000 0.0000 24483.5549 -36993.1489 311.1402 -61476.7038 -36810.4727 311.2117 -126.9080 -108.7007 349291.4620 -2.4619 -3.4795 PRESSURE: 45562500 -300.079 -127.905 -51.0756 -127.905 -423.738 -25.4598 -51.0756 -25.4598 -809.139 GPRESSURE: 45562500 -201.362 -196.562 -92.2172 -94.7191 -396.393 -25.3824 -244.678 -27.0131 -863.079 PRESSAVG: 45562500 -47.3296 -12.1932 22.9784 -12.1932 9.84707 37.7246 22.9784 37.7246 7.72005 GPRESSAVG: 45562500 -48.6269 -12.7203 24.4335 -12.8205 11.9874 39.2652 23.9094 37.1909 8.80679 TIMING: 45562500 CPU: 66559.9, 0.00972986/step Wall: 66559.9, 0.00972986/step, 11.9934 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45562500 1941.1796 10418.1646 6903.3057 102.1067 -81148.0879 467.1764 0.0000 0.0000 24406.7295 -36909.4256 310.1639 -61316.1551 -36734.1114 311.2421 -510.9855 -486.9448 350928.6830 -9.9208 -9.2776 LDB: ============= START OF LOAD BALANCING ============== 66562.1 LDB: ============== END OF LOAD BALANCING =============== 66562.1 LDB: =============== DONE WITH MIGRATION ================ 66562.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66562.5 LDB: Largest compute 2515 load 0.044333 is 13.5% of average load 0.327870 LDB: Average compute 0.012411 is 3.8% of average load 0.327870 LDB: TIME 66562.5 LOAD: AVG 0.32787 MAX 0.36183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66562.5 LOAD: AVG 0.32787 MAX 0.36183 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66562.5 LOAD: AVG 0.32787 MAX 0.347194 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66562.5 LDB: =============== DONE WITH MIGRATION ================ 66562.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45563000 -17.2847 34.2142 -183.575 34.2142 576.26 -134.011 -183.575 -134.011 204.92 GPRESSURE: 45563000 -81.2247 32.2852 -215.194 -53.386 547.099 -127.449 -35.2153 -153.234 346.272 PRESSAVG: 45563000 21.6386 11.5086 32.5646 11.5086 -27.003 6.45644 32.5646 6.45644 -22.3998 GPRESSAVG: 45563000 22.9535 13.261 31.7223 11.4849 -28.8747 3.33107 31.2633 7.90941 -21.6272 TIMING: 45563000 CPU: 66564.8, 0.00970002/step Wall: 66564.8, 0.00970002/step, 11.9553 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45563000 1886.8953 10502.3930 6875.3023 89.6077 -81290.5862 650.1234 0.0000 0.0000 24700.7475 -36585.5168 313.9003 -61286.2644 -36407.9124 311.9583 254.6318 270.7154 351632.4166 -9.2548 -9.1828 PRESSURE: 45563500 359.059 25.0057 -185.066 25.0057 968 -69.1044 -185.066 -69.1044 1303.36 GPRESSURE: 45563500 388.824 -83.3808 -111.741 103.773 1019.92 -64.5084 71.762 -138.292 1324.5 PRESSAVG: 45563500 10.6796 30.2886 8.84212 30.2886 -42.3693 8.75457 8.84212 8.75457 7.19213 GPRESSAVG: 45563500 11.3395 29.2079 8.33724 29.4461 -42.4952 13.0617 12.3606 8.62824 6.49947 TIMING: 45563500 CPU: 66569.6, 0.00973214/step Wall: 66569.6, 0.00973214/step, 11.9935 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45563500 1862.4574 10421.2580 6856.2421 92.9635 -81815.1577 1027.9640 0.0000 0.0000 24679.2648 -36875.0079 313.6273 -61554.2728 -36691.4017 311.8618 876.8073 911.0811 349920.1980 -8.1658 -8.2187 PRESSURE: 45564000 6.10648 83.3975 245.381 83.3975 342.508 99.9929 245.381 99.9929 -312.147 GPRESSURE: 45564000 -117.14 6.79368 325.844 52.2501 341.449 149.203 194.967 -34.7748 -184.72 PRESSAVG: 45564000 -5.66215 -27.3017 0.653008 -27.3017 31.7709 19.6289 0.653008 19.6289 44.7328 GPRESSAVG: 45564000 -5.20937 -25.832 2.07732 -27.8193 31.316 19.4586 1.21394 21.6119 44.8762 TIMING: 45564000 CPU: 66574.5, 0.00970935/step Wall: 66574.5, 0.00970936/step, 11.9641 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45564000 1851.5650 10438.1809 6896.0676 99.3108 -81396.9293 548.1499 0.0000 0.0000 24196.3980 -37367.2571 307.4910 -61563.6551 -37184.8299 310.6165 12.1559 13.1961 350841.8411 23.6138 23.6609 LDB: ============= START OF LOAD BALANCING ============== 66577.7 LDB: ============== END OF LOAD BALANCING =============== 66577.7 LDB: =============== DONE WITH MIGRATION ================ 66577.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66578 LDB: Largest compute 100 load 0.041209 is 12.5% of average load 0.329362 LDB: Average compute 0.012476 is 3.8% of average load 0.329362 LDB: TIME 66578 LOAD: AVG 0.329362 MAX 0.350779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66578 LOAD: AVG 0.329362 MAX 0.350779 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66578 LOAD: AVG 0.329362 MAX 0.348663 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66578.1 LDB: =============== DONE WITH MIGRATION ================ 66578.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45564500 55.3786 -0.526174 35.2162 -0.526174 612.281 219.113 35.2162 219.113 -13.8461 GPRESSURE: 45564500 143.139 -244.312 -148.812 77.7777 547.964 30.6242 -126.739 422.194 45.0744 PRESSAVG: 45564500 50.2329 13.2268 -38.7525 13.2268 -16.2622 -31.2585 -38.7525 -31.2585 20.3439 GPRESSAVG: 45564500 50.1511 10.512 -39.276 14.2293 -16.1463 -31.4488 -38.558 -32.4265 21.998 TIMING: 45564500 CPU: 66579.3, 0.00971096/step Wall: 66579.3, 0.00971096/step, 11.9647 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45564500 1848.6662 10379.2575 6856.1133 99.0580 -81480.2832 532.9155 0.0000 0.0000 24363.0724 -37401.2002 309.6091 -61764.2726 -37224.4388 307.9300 217.9378 245.3926 350132.4134 18.1049 18.6676 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 -119.06 -135.441 -113.468 -135.441 -56.1383 23.9885 -113.468 23.9885 25.5981 GPRESSURE: 45565000 -88.6675 -138.845 -126.952 -104.633 -140.589 -51.097 22.1756 -97.198 133.192 PRESSAVG: 45565000 29.7398 -17.5754 -28.4092 -17.5754 -45.2033 18.2857 -28.4092 18.2857 -2.21829 GPRESSAVG: 45565000 27.679 -15.649 -27.9832 -20.8826 -44.7432 17.3901 -29.5561 20.6737 -1.36792 TIMING: 45565000 CPU: 66584.2, 0.00974867/step Wall: 66584.2, 0.00974867/step, 12.0098 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45565000 1872.3075 10541.4632 6889.5215 90.2039 -81541.7805 659.8816 0.0000 0.0000 24275.6507 -37212.7523 308.4981 -61488.4029 -37042.2836 308.7594 -49.8669 -32.0215 351036.0948 -5.8939 -6.1441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45565000 PRESSURE: 45565500 414.955 -52.1355 384.225 -52.1355 224.757 -3.79663 384.225 -3.79663 -1.25674 GPRESSURE: 45565500 353.099 -7.9363 261.522 -19.4933 188.55 158.604 448.164 160.374 180.396 PRESSAVG: 45565500 43.1696 -5.57137 -43.2039 -5.57137 -62.381 -15.6211 -43.2039 -15.6211 -22.6423 GPRESSAVG: 45565500 44.2744 -6.62823 -44.6839 -3.69627 -63.5887 -15.7879 -43.463 -15.266 -22.2398 TIMING: 45565500 CPU: 66589.1, 0.00968674/step Wall: 66589.1, 0.00968674/step, 11.9322 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45565500 1913.2885 10368.7319 6867.4944 89.9152 -81625.7597 854.6381 0.0000 0.0000 24511.2895 -37020.4021 311.4927 -61531.6916 -36853.7081 309.8905 212.8184 240.6817 349532.3181 -13.9513 -13.8514 LDB: ============= START OF LOAD BALANCING ============== 66593.2 LDB: ============== END OF LOAD BALANCING =============== 66593.2 LDB: =============== DONE WITH MIGRATION ================ 66593.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66593.6 LDB: Largest compute 2523 load 0.043155 is 13.1% of average load 0.329780 LDB: Average compute 0.012461 is 3.8% of average load 0.329780 LDB: TIME 66593.6 LOAD: AVG 0.32978 MAX 0.358079 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66593.6 LOAD: AVG 0.32978 MAX 0.358079 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66593.6 LOAD: AVG 0.32978 MAX 0.349143 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66593.6 LDB: =============== DONE WITH MIGRATION ================ 66593.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45566000 115.4 158.493 -95.7898 158.493 -207.195 21.8881 -95.7898 21.8881 580.836 GPRESSURE: 45566000 191.319 198.31 -18.4833 163.903 -100.744 291.38 -85.9003 -137.256 577.874 PRESSAVG: 45566000 39.1804 8.61193 8.05559 8.61193 -33.2324 -0.39315 8.05559 -0.39315 15.0357 GPRESSAVG: 45566000 39.6161 6.67615 8.73568 8.95729 -33.0268 1.49341 9.20547 -1.45879 14.5595 TIMING: 45566000 CPU: 66593.9, 0.00975952/step Wall: 66593.9, 0.00975952/step, 12.0205 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45566000 1893.1304 10456.5736 6883.3190 87.2767 -81305.9153 616.8853 0.0000 0.0000 24425.7624 -36942.9679 310.4058 -61368.7303 -36758.7897 310.8650 163.0137 222.8162 350746.9431 6.9946 7.0496 PRESSURE: 45566500 -487.949 8.5875 -187.842 8.5875 -35.4729 -40.0253 -187.842 -40.0253 138.905 GPRESSURE: 45566500 -390.403 -125.173 -366.415 -40.0849 -43.8778 -70.0149 -136.52 -165.581 139.612 PRESSAVG: 45566500 -24.9851 -15.095 -20.8558 -15.095 9.44102 -26.6168 -20.8558 -26.6168 15.7654 GPRESSAVG: 45566500 -26.85 -14.4455 -20.6876 -14.747 7.10542 -27.4057 -19.6211 -24.5299 16.4647 TIMING: 45566500 CPU: 66598.8, 0.00971044/step Wall: 66598.8, 0.00971044/step, 11.9587 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45566500 1885.5675 10469.6901 6865.0293 79.3085 -81378.1303 763.0369 0.0000 0.0000 24543.6092 -36771.8888 311.9034 -61315.4980 -36586.2886 310.7665 -128.1723 -98.2229 351142.7837 0.0738 -1.0933 PRESSURE: 45567000 -236.605 29.4164 -15.9729 29.4164 -357.955 154.312 -15.9729 154.312 -321.77 GPRESSURE: 45567000 -319.761 -45.6894 -101.847 21.5916 -363.261 265.56 -107.502 21.3222 -209.266 PRESSAVG: 45567000 -56.4017 9.54497 -21.0157 9.54497 21.0086 26.7532 -21.0157 26.7532 22.967 GPRESSAVG: 45567000 -57.4166 9.46481 -21.0439 7.8954 21.0096 26.2345 -21.8451 25.8037 22.694 TIMING: 45567000 CPU: 66603.7, 0.00973699/step Wall: 66603.7, 0.00973699/step, 11.99 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45567000 1932.6095 10360.5740 6876.2457 81.8224 -81289.9378 715.5987 0.0000 0.0000 24467.6656 -36855.4220 310.9383 -61323.0876 -36673.3490 310.8463 -305.4434 -297.4294 352010.6129 -4.1420 -4.5710 LDB: ============= START OF LOAD BALANCING ============== 66608.8 LDB: ============== END OF LOAD BALANCING =============== 66608.8 LDB: =============== DONE WITH MIGRATION ================ 66608.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66609.2 LDB: Largest compute 2523 load 0.041381 is 12.5% of average load 0.330616 LDB: Average compute 0.012452 is 3.8% of average load 0.330616 LDB: TIME 66609.2 LOAD: AVG 0.330616 MAX 0.367028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66609.2 LOAD: AVG 0.330616 MAX 0.367028 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66609.2 LOAD: AVG 0.330616 MAX 0.349208 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66609.2 LDB: =============== DONE WITH MIGRATION ================ 66609.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45567500 8.03008 -24.6999 -72.2443 -24.6999 304.857 -124.428 -72.2443 -124.428 419.03 GPRESSURE: 45567500 28.0824 -28.6731 -155.885 -196.098 416.872 -153.518 -63.1697 -214.907 295.565 PRESSAVG: 45567500 80.078 16.0502 -7.01253 16.0502 -29.8052 25.8886 -7.01253 25.8886 -11.7409 GPRESSAVG: 45567500 80.3895 16.3262 -7.17241 17.777 -29.8383 26.0443 -7.89292 26.1697 -12.9925 TIMING: 45567500 CPU: 66608.5, 0.00976188/step Wall: 66608.5, 0.00976188/step, 12.0193 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45567500 1872.5813 10399.4472 6873.7162 100.3834 -81312.1484 652.7646 0.0000 0.0000 24606.9946 -36806.2611 312.7089 -61413.2557 -36625.6989 311.2910 243.9725 246.8399 350989.7020 12.8439 12.5196 PRESSURE: 45568000 -302.748 -27.0154 -79.7782 -27.0154 -411.252 -525.96 -79.7782 -525.96 233.706 GPRESSURE: 45568000 -123.992 -83.6525 -65.0345 117.562 -507.829 -457.112 -84.1692 -376.709 199.658 PRESSAVG: 45568000 -14.8214 18.1146 -29.5315 18.1146 -15.7068 -16.2111 -29.5315 -16.2111 -30.7665 GPRESSAVG: 45568000 -15.391 18.0055 -31.1576 17.1788 -14.8696 -15.8844 -29.4047 -17.5748 -30.1347 TIMING: 45568000 CPU: 66613.4, 0.00970184/step Wall: 66613.4, 0.00970184/step, 11.944 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45568000 1916.6149 10366.5280 6887.2380 92.5099 -81177.2859 561.5959 0.0000 0.0000 24606.6086 -36746.1907 312.7040 -61352.7992 -36566.3988 311.8555 -160.0979 -144.0544 352090.8761 -20.4316 -20.1318 PRESSURE: 45568500 264.633 -12.4619 -191.508 -12.4619 141.311 125.503 -191.508 125.503 382.288 GPRESSURE: 45568500 305.095 -45.5064 -216.629 -22.09 260.29 7.62853 127.691 139.657 298.046 PRESSAVG: 45568500 19.6821 23.7365 -8.28848 23.7365 15.9166 52.267 -8.28848 52.267 14.397 GPRESSAVG: 45568500 20.6751 26.1273 -7.7935 27.3135 17.3018 50.1402 -8.31166 51.4478 12.0246 TIMING: 45568500 CPU: 66618.3, 0.0097144/step Wall: 66618.3, 0.0097144/step, 11.9582 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45568500 1845.7064 10416.7509 6876.4827 98.3033 -81449.8370 619.1105 0.0000 0.0000 24412.1924 -37181.2909 310.2333 -61593.4833 -36997.0039 310.1747 262.7443 287.8103 350120.7838 16.6652 16.6672 LDB: ============= START OF LOAD BALANCING ============== 66624.3 LDB: ============== END OF LOAD BALANCING =============== 66624.3 LDB: =============== DONE WITH MIGRATION ================ 66624.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66624.7 LDB: Largest compute 2523 load 0.045228 is 13.7% of average load 0.331163 LDB: Average compute 0.012485 is 3.8% of average load 0.331163 LDB: TIME 66624.7 LOAD: AVG 0.331163 MAX 0.3547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66624.7 LOAD: AVG 0.331163 MAX 0.3547 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66624.7 LOAD: AVG 0.331163 MAX 0.350454 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66624.7 LDB: =============== DONE WITH MIGRATION ================ 66624.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45569000 23.8303 83.9696 243.823 83.9696 366.12 -210.842 243.823 -210.842 154.137 GPRESSURE: 45569000 88.1801 -2.42048 134.939 -99.0377 308.614 -321.918 183.402 -73.9939 154.433 PRESSAVG: 45569000 -33.7208 -7.5239 18.6782 -7.5239 7.7907 40.986 18.6782 40.986 14.2203 GPRESSAVG: 45569000 -33.975 -5.61143 17.0415 -7.10674 9.64465 40.5994 18.6135 40.0429 14.1441 TIMING: 45569000 CPU: 66623.1, 0.00975112/step Wall: 66623.1, 0.00975112/step, 12.002 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45569000 1843.1381 10357.1169 6882.5774 108.2388 -81351.3006 661.6071 0.0000 0.0000 24542.1889 -36956.4334 311.8853 -61498.6224 -36772.7416 310.5631 181.3627 183.7425 350766.1354 -3.9033 -3.3954 PRESSURE: 45569500 -398.127 198.112 41.9702 198.112 118.413 -441.472 41.9702 -441.472 85.3699 GPRESSURE: 45569500 -291.672 110 -18.5179 34.6978 60.3496 -331.163 121.564 -413.373 162.545 PRESSAVG: 45569500 -52.2082 -46.4311 30.2353 -46.4311 -53.2603 -20.8115 30.2353 -20.8115 -9.16309 GPRESSAVG: 45569500 -52.4816 -45.2657 30.8142 -47.3715 -54.3749 -22.1206 30.4272 -22.1905 -10.0251 TIMING: 45569500 CPU: 66628, 0.00966497/step Wall: 66628, 0.00966497/step, 11.8946 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45569500 1885.4805 10494.1575 6903.4416 95.0531 -81460.4432 577.0569 0.0000 0.0000 24358.3407 -37146.9130 309.5490 -61505.2538 -36969.6550 309.9277 -64.7815 -22.9258 348477.0920 -38.2105 -38.9606 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 -83.2207 -84.7715 66.8326 -84.7715 -48.6089 93.9601 66.8326 93.9601 28.7418 GPRESSURE: 45570000 -58.0285 -64.4476 58.807 -324.491 -48.6099 -45.6934 57.7852 192.133 77.1645 PRESSAVG: 45570000 53.6084 -35.6344 19.9553 -35.6344 -90.7487 -10.4197 19.9553 -10.4197 9.21493 GPRESSAVG: 45570000 52.4969 -36.022 19.6005 -37.8773 -91.4559 -9.20602 20.4713 -9.97825 9.97777 TIMING: 45570000 CPU: 66632.8, 0.00976409/step Wall: 66632.8, 0.00976409/step, 12.0153 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45570000 1930.4545 10454.3618 6842.5995 93.6149 -81510.7114 632.6140 0.0000 0.0000 24344.0544 -37213.0122 309.3674 -61557.0667 -37040.0228 309.5600 -34.3626 -9.8246 350109.4151 -9.3085 -9.6604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45570000 PRESSURE: 45570500 1.10653 159.007 -358.43 159.007 -192.14 45.6768 -358.43 45.6768 365.397 GPRESSURE: 45570500 -12.0717 249.93 -422.666 165.755 13.5085 -34.0631 -296.378 200.025 258.15 PRESSAVG: 45570500 35.7755 44.5429 -32.4625 44.5429 -14.7938 -18.7021 -32.4625 -18.7021 -35.2156 GPRESSAVG: 45570500 36.0791 44.9268 -30.4607 44.3789 -14.0301 -17.7854 -32.699 -19.9459 -34.4283 TIMING: 45570500 CPU: 66637.7, 0.00976341/step Wall: 66637.7, 0.00976341/step, 12.0131 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45570500 1901.8113 10339.8573 6865.7410 92.5336 -81460.6592 556.7624 0.0000 0.0000 24286.0292 -37417.9243 308.6300 -61703.9535 -37231.4362 308.4639 58.1215 86.5289 350452.1278 -4.7446 -4.1264 LDB: ============= START OF LOAD BALANCING ============== 66639.9 LDB: ============== END OF LOAD BALANCING =============== 66639.9 LDB: =============== DONE WITH MIGRATION ================ 66639.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66640.3 LDB: Largest compute 2522 load 0.048234 is 14.6% of average load 0.330231 LDB: Average compute 0.012474 is 3.8% of average load 0.330231 LDB: TIME 66640.3 LOAD: AVG 0.330231 MAX 0.354615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66640.3 LOAD: AVG 0.330231 MAX 0.354615 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66640.3 LOAD: AVG 0.330231 MAX 0.348865 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66640.3 LDB: =============== DONE WITH MIGRATION ================ 66640.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45571000 -319.046 -203.997 436.049 -203.997 161.266 -69.6719 436.049 -69.6719 427.154 GPRESSURE: 45571000 -88.4234 -307.7 203.006 -155.944 -3.31328 -189.546 333.99 -71.155 436.757 PRESSAVG: 45571000 8.13458 -27.1015 -29.1874 -27.1015 23.6329 24.4387 -29.1874 24.4387 4.75762 GPRESSAVG: 45571000 7.62761 -28.6782 -30.6767 -27.3331 22.8084 25.1051 -29.0419 25.5546 4.17598 TIMING: 45571000 CPU: 66642.6, 0.00973931/step Wall: 66642.6, 0.00973931/step, 11.9821 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45571000 1943.3464 10451.2841 6883.7821 85.5337 -81179.5933 498.8737 0.0000 0.0000 24220.5347 -37096.2386 307.7977 -61316.7733 -36915.3617 309.6828 89.7914 115.0068 348879.8451 12.1750 11.5373 PRESSURE: 45571500 -756.146 30.1236 -266.102 30.1236 -146.603 -548.822 -266.102 -548.822 -215.01 GPRESSURE: 45571500 -590.239 44.4233 -231.204 -119.637 -111.511 -647.447 -251.3 -503.525 -383.803 PRESSAVG: 45571500 -36.7751 15.0563 -45.2081 15.0563 47.9792 -19.8278 -45.2081 -19.8278 -5.01375 GPRESSAVG: 45571500 -35.9816 11.9087 -46.0756 18.5669 49.8704 -20.716 -45.5213 -20.5247 -5.33953 TIMING: 45571500 CPU: 66647.5, 0.00970379/step Wall: 66647.5, 0.00970379/step, 11.937 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45571500 1930.2358 10297.4918 6901.4059 111.5588 -81161.4237 437.8876 0.0000 0.0000 24576.6270 -36906.2169 312.3230 -61482.8439 -36730.1509 310.0451 -372.5866 -361.8508 350628.4465 2.0634 2.8498 PRESSURE: 45572000 -669.008 434.861 -7.51643 434.861 -146.759 378.65 -7.51643 378.65 84.9041 GPRESSURE: 45572000 -594.563 305.037 -118.645 417.698 -249.59 437.987 -217.185 390.658 94.3676 PRESSAVG: 45572000 18.8684 -18.4439 -20.5494 -18.4439 -41.1015 -13.3155 -20.5494 -13.3155 -19.4041 GPRESSAVG: 45572000 18.7434 -19.8066 -18.0152 -19.0835 -38.8467 -12.4865 -22.186 -13.8135 -18.7388 TIMING: 45572000 CPU: 66652.3, 0.00969905/step Wall: 66652.3, 0.00969905/step, 11.9298 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45572000 1907.4071 10402.7880 6906.6145 86.4499 -81412.5847 474.3866 0.0000 0.0000 24605.4000 -37029.5386 312.6886 -61634.9386 -36852.3038 310.9643 -243.6209 -249.9285 351377.5437 -13.8791 -12.9474 LDB: ============= START OF LOAD BALANCING ============== 66655.5 LDB: ============== END OF LOAD BALANCING =============== 66655.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66655.5 LDB: ============= START OF LOAD BALANCING ============== 66655.8 LDB: Largest compute 2522 load 0.044020 is 13.4% of average load 0.328384 LDB: Average compute 0.012429 is 3.8% of average load 0.328384 LDB: TIME 66655.8 LOAD: AVG 0.328384 MAX 0.353331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66655.9 LOAD: AVG 0.328384 MAX 0.353331 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66655.9 LOAD: AVG 0.328384 MAX 0.347381 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66655.9 LDB: =============== DONE WITH MIGRATION ================ 66655.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45572500 -153.574 -152.609 295.077 -152.609 -303.592 71.8152 295.077 71.8152 -51.3482 GPRESSURE: 45572500 -72.1113 -265.218 192.816 -300.257 -275.07 -2.62067 159.367 158.128 -126.835 PRESSAVG: 45572500 -45.4132 4.78941 7.00825 4.78941 36.1009 -24.0051 7.00825 -24.0051 12.6464 GPRESSAVG: 45572500 -47.2902 5.21295 5.93706 4.62049 37.2055 -24.2405 7.49194 -24.551 10.5981 TIMING: 45572500 CPU: 66657.1, 0.00963615/step Wall: 66657.1, 0.00963615/step, 11.8511 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45572500 1916.6329 10459.5013 6868.9563 93.5327 -81667.3164 620.6918 0.0000 0.0000 24446.1138 -37261.8874 310.6644 -61708.0013 -37080.3257 310.2685 -169.5050 -158.0054 350861.5605 1.1114 0.1712 PRESSURE: 45573000 -237.363 -58.8434 -132.124 -58.8434 -124.706 14.2542 -132.124 14.2542 -504.278 GPRESSURE: 45573000 -213.031 3.05341 -22.0686 -64.6617 -49.7498 98.5635 -175.61 27.7723 -521.515 PRESSAVG: 45573000 -35.9422 19.3072 -51.6603 19.3072 -9.68257 16.5638 -51.6603 16.5638 30.4158 GPRESSAVG: 45573000 -36.2921 20.0655 -50.5946 21.3109 -9.74775 17.9215 -53.1412 17.4333 30.5147 TIMING: 45573000 CPU: 66661.9, 0.00965479/step Wall: 66661.9, 0.00965479/step, 11.8727 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45573000 1944.2079 10496.5377 6860.3668 93.1573 -81701.0278 728.3737 0.0000 0.0000 24142.7009 -37435.6836 306.8086 -61578.3845 -37264.2384 308.6907 -288.7825 -261.4319 351475.6068 -5.0696 -5.1751 PRESSURE: 45573500 162.292 118.341 113.005 118.341 49.416 109.863 113.005 109.863 -197.539 GPRESSURE: 45573500 162.904 -37.3614 13.654 72.3218 249.15 124.934 24.5115 25.7267 -315.546 PRESSAVG: 45573500 -30.7884 19.8463 -29.5346 19.8463 30.7107 26.5794 -29.5346 26.5794 2.02655 GPRESSAVG: 45573500 -31.2628 20.9807 -31.304 20.66 29.4453 25.6113 -29.2057 25.4488 0.669361 TIMING: 45573500 CPU: 66666.8, 0.00968088/step Wall: 66666.8, 0.00968088/step, 11.9034 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45573500 1883.0713 10374.4707 6835.9887 84.7588 -81261.3910 652.1627 0.0000 0.0000 24186.5787 -37244.3602 307.3662 -61430.9389 -37069.5035 308.7329 4.7229 32.1696 350668.8867 0.6496 -0.3827 LDB: ============= START OF LOAD BALANCING ============== 66670.9 LDB: ============== END OF LOAD BALANCING =============== 66670.9 LDB: =============== DONE WITH MIGRATION ================ 66670.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66671.3 LDB: Largest compute 2548 load 0.045721 is 13.9% of average load 0.329824 LDB: Average compute 0.012423 is 3.8% of average load 0.329824 LDB: TIME 66671.3 LOAD: AVG 0.329824 MAX 0.354743 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66671.3 LOAD: AVG 0.329824 MAX 0.354743 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66671.3 LOAD: AVG 0.329824 MAX 0.349398 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66671.3 LDB: =============== DONE WITH MIGRATION ================ 66671.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45574000 51.344 -156.286 62.2892 -156.286 148.875 108.049 62.2892 108.049 78.2195 GPRESSURE: 45574000 156.543 -180.446 82.9578 -154.256 107.714 39.8572 -37.6087 111.385 29.755 PRESSAVG: 45574000 -12.4946 -5.33958 -3.08553 -5.33958 9.21629 44.195 -3.08553 44.195 -22.0811 GPRESSAVG: 45574000 -12.1649 -7.28126 -3.28544 -5.86485 9.89409 45.971 -4.2494 46.7151 -21.3196 TIMING: 45574000 CPU: 66671.7, 0.00975804/step Wall: 66671.7, 0.00975804/step, 11.997 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45574000 1934.1661 10432.7375 6866.2407 94.9867 -81499.3926 730.1575 0.0000 0.0000 24325.1783 -37115.9257 309.1275 -61441.1040 -36939.8177 309.2943 92.8130 98.0039 351229.4211 -8.4531 -7.8635 PRESSURE: 45574500 -438.753 -36.8994 -180.58 -36.8994 -373.988 -102.542 -180.58 -102.542 -511.391 GPRESSURE: 45574500 -477.37 -106.609 -164.754 -181.346 -221.318 81.7045 -205.614 -40.7719 -585.803 PRESSAVG: 45574500 14.4897 57.8099 78.7573 57.8099 52.6517 27.799 78.7573 27.799 -12.3539 GPRESSAVG: 45574500 13.8894 57.0518 77.544 57.4059 54.3105 29.4137 80.8152 26.7846 -13.7061 TIMING: 45574500 CPU: 66676.5, 0.00969127/step Wall: 66676.5, 0.00969126/step, 11.9135 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45574500 1948.4928 10498.5120 6929.6923 87.2391 -81573.0997 578.5497 0.0000 0.0000 24372.9533 -37157.6604 309.7347 -61530.6138 -36985.0175 309.7099 -441.3775 -428.1636 351422.7858 18.2625 18.1646 PRESSURE: 45575000 -335.636 129.106 152.966 129.106 202.051 155.223 152.966 155.223 -178.291 GPRESSURE: 45575000 -186.227 184.438 214.736 109.25 166.847 152.004 249.62 220.877 -223.299 PRESSAVG: 45575000 -11.7233 30.059 0.647542 30.059 26.7247 2.53818 0.647542 2.53818 -3.06057 GPRESSAVG: 45575000 -11.1115 28.1076 0.619842 29.6879 27.6126 1.6933 1.80683 4.22753 -1.57449 TIMING: 45575000 CPU: 66681.4, 0.00969616/step Wall: 66681.4, 0.00969616/step, 11.9182 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45575000 1955.6668 10350.6924 6889.0566 94.1817 -81618.7957 650.8492 0.0000 0.0000 24425.9025 -37252.4464 310.4075 -61678.3489 -37070.0920 309.8542 -103.9588 -80.8931 350633.8383 3.9803 4.9755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45575000 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 LDB: ============= START OF LOAD BALANCING ============== 66686.5 LDB: ============== END OF LOAD BALANCING =============== 66686.5 LDB: =============== DONE WITH MIGRATION ================ 66686.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66686.9 LDB: Largest compute 2807 load 0.042428 is 12.9% of average load 0.328380 LDB: Average compute 0.012379 is 3.8% of average load 0.328380 LDB: TIME 66686.9 LOAD: AVG 0.32838 MAX 0.354387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66686.9 LOAD: AVG 0.32838 MAX 0.354387 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66686.9 LOAD: AVG 0.32838 MAX 0.346735 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66686.9 LDB: =============== DONE WITH MIGRATION ================ 66686.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45575500 13.0451 -115.679 162.516 -115.679 -607.669 6.52897 162.516 6.52897 15.8766 GPRESSURE: 45575500 159.889 -7.20866 167.96 -35.1225 -505.796 24.4001 120.316 25.92 -145.616 PRESSAVG: 45575500 -44.6774 -19.2149 3.24458 -19.2149 30.105 9.63216 3.24458 9.63216 15.9509 GPRESSAVG: 45575500 -42.5944 -19.0448 2.66873 -18.2302 29.8106 10.8292 2.44684 7.82249 16.519 TIMING: 45575500 CPU: 66686.2, 0.00973998/step Wall: 66686.2, 0.00973998/step, 11.9707 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45575500 1863.6805 10361.1698 6923.4811 84.6074 -81691.5081 655.8672 0.0000 0.0000 24456.8176 -37345.8845 310.8004 -61802.7021 -37160.5000 309.1418 -192.9159 -163.8411 350816.6948 0.4595 1.2451 PRESSURE: 45576000 98.9915 129.251 49.3397 129.251 265.592 -458.731 49.3397 -458.731 -209.459 GPRESSURE: 45576000 -7.69047 198.559 29.0428 88.1307 278.98 -427.922 5.6398 -311.095 -107.638 PRESSAVG: 45576000 -6.63171 -54.7833 -11.6588 -54.7833 -16.4172 -48.1903 -11.6588 -48.1903 -14.6045 GPRESSAVG: 45576000 -7.10701 -54.2687 -12.5631 -54.761 -17.2375 -46.4906 -10.0001 -50.031 -15.4404 TIMING: 45576000 CPU: 66691.1, 0.00968974/step Wall: 66691.1, 0.00968974/step, 11.9076 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45576000 1908.0211 10407.6121 6838.8911 85.8424 -81457.7268 851.1010 0.0000 0.0000 24161.7476 -37204.5115 307.0506 -61366.2591 -37026.8780 309.6500 51.7082 54.5507 351604.8422 -12.5511 -13.2616 PRESSURE: 45576500 -113.835 168.103 -287.882 168.103 -256.427 154.557 -287.882 154.557 -12.3384 GPRESSURE: 45576500 -61.1437 250.622 -247.662 93.9135 -165.365 20.1767 -263.533 -15.6973 -155.034 PRESSAVG: 45576500 -43.0274 13.5224 -13.3878 13.5224 -0.457424 -12.8006 -13.3878 -12.8006 -6.00775 GPRESSAVG: 45576500 -43.6777 10.5263 -13.6294 13.5737 0.106324 -13.2502 -13.3594 -13.5352 -6.95879 TIMING: 45576500 CPU: 66695.9, 0.00964109/step Wall: 66695.9, 0.00964109/step, 11.8465 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45576500 1945.7663 10308.5417 6878.9318 98.0143 -81566.9210 711.0138 0.0000 0.0000 24402.9660 -37221.6871 310.1161 -61624.6531 -37039.3054 309.0285 -127.5336 -127.1808 351453.5258 -16.4975 -16.8434 LDB: ============= START OF LOAD BALANCING ============== 66702 LDB: ============== END OF LOAD BALANCING =============== 66702 LDB: =============== DONE WITH MIGRATION ================ 66702 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66702.4 LDB: Largest compute 100 load 0.043823 is 13.3% of average load 0.330237 LDB: Average compute 0.012463 is 3.8% of average load 0.330237 LDB: TIME 66702.4 LOAD: AVG 0.330237 MAX 0.357176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66702.4 LOAD: AVG 0.330237 MAX 0.357176 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66702.4 LOAD: AVG 0.330237 MAX 0.348906 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66702.4 LDB: =============== DONE WITH MIGRATION ================ 66702.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45577000 -847.216 -161.139 259.079 -161.139 -851.516 -151.403 259.079 -151.403 664.679 GPRESSURE: 45577000 -842.144 -136.085 191.283 -176.776 -706.164 -19.4248 214.027 -244.05 557.4 PRESSAVG: 45577000 -25.7326 -17.861 -31.4449 -17.861 48.5119 3.83914 -31.4449 3.83914 4.91122 GPRESSAVG: 45577000 -24.014 -15.4471 -32.8892 -18.8767 48.8178 3.04947 -30.0346 2.93384 3.53708 TIMING: 45577000 CPU: 66700.8, 0.00975786/step Wall: 66700.8, 0.00975786/step, 11.9886 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45577000 1859.5730 10350.3091 6863.9333 95.4023 -81418.4057 531.7075 0.0000 0.0000 24420.4420 -37297.0386 310.3382 -61717.4806 -37121.8007 309.1154 -344.6845 -330.3027 350518.7435 9.2302 9.4470 PRESSURE: 45577500 -27.4985 96.2453 -70.3533 96.2453 91.7082 271.678 -70.3533 271.678 -95.7482 GPRESSURE: 45577500 -14.3245 326.631 -89.4126 112.607 173.29 157.177 -308.821 183.879 -179.817 PRESSAVG: 45577500 -35.5796 -54.2085 -37.2523 -54.2085 33.6369 43.4057 -37.2523 43.4057 4.47832 GPRESSAVG: 45577500 -33.8994 -53.3625 -34.5181 -53.7248 34.4564 43.6317 -38.7376 42.6354 4.5468 TIMING: 45577500 CPU: 66705.6, 0.00969379/step Wall: 66705.6, 0.00969379/step, 11.9086 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45577500 1884.7525 10540.2385 6883.2946 93.7285 -81264.4884 459.9057 0.0000 0.0000 24485.5274 -36917.0412 311.1653 -61402.5686 -36731.6644 309.9915 -10.5129 -6.9504 350991.9207 0.8452 1.7013 PRESSURE: 45578000 188.359 125.259 257.62 125.259 -103.421 -48.5964 257.62 -48.5964 -291.889 GPRESSURE: 45578000 114.254 -28.8338 233.638 -2.25308 -33.4133 3.02347 130.373 -195.556 -284.583 PRESSAVG: 45578000 -3.98389 -12.1956 -23.8142 -12.1956 8.79247 42.3649 -23.8142 42.3649 -36.612 GPRESSAVG: 45578000 -4.58182 -11.9866 -24.1832 -13.2056 8.15668 41.4108 -23.5526 43.2989 -36.8572 TIMING: 45578000 CPU: 66710.4, 0.00964849/step Wall: 66710.4, 0.00964849/step, 11.8516 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45578000 1844.2316 10352.2737 6902.5474 82.7751 -81632.3835 821.1373 0.0000 0.0000 24406.5848 -37222.8335 310.1621 -61629.4183 -37041.9795 310.0372 -68.9839 -67.9141 350701.3379 -10.6011 -11.0941 PRESSURE: 45578500 -180.006 103.254 23.5443 103.254 42.9006 194.37 23.5443 194.37 -386.113 GPRESSURE: 45578500 -292.139 -177.206 -67.0185 135.925 37.8909 85.5943 10.9327 149.754 -210.046 PRESSAVG: 45578500 -15.3525 -22.314 1.36665 -22.314 88.3921 23.2492 1.36665 23.2492 13.1174 GPRESSAVG: 45578500 -15.0107 -22.7762 1.87772 -22.3214 88.6384 23.1022 -0.780803 24.1433 14.783 TIMING: 45578500 CPU: 66715.3, 0.00971995/step Wall: 66715.3, 0.00971995/step, 11.938 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45578500 1905.2661 10423.9280 6818.2764 93.1856 -81591.3365 733.2749 0.0000 0.0000 24507.4246 -37109.9808 311.4435 -61617.4054 -36932.1062 309.6687 -174.4061 -154.7647 349077.3468 28.7190 29.4703 LDB: ============= START OF LOAD BALANCING ============== 66717.5 LDB: ============== END OF LOAD BALANCING =============== 66717.5 LDB: =============== DONE WITH MIGRATION ================ 66717.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66717.9 LDB: Largest compute 98 load 0.046678 is 14.2% of average load 0.329107 LDB: Average compute 0.012472 is 3.8% of average load 0.329107 LDB: TIME 66717.9 LOAD: AVG 0.329107 MAX 0.350685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66717.9 LOAD: AVG 0.329107 MAX 0.350685 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66717.9 LOAD: AVG 0.329107 MAX 0.348699 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66717.9 LDB: =============== DONE WITH MIGRATION ================ 66717.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45579000 56.53 -513.042 -163.463 -513.042 -626.54 -157.008 -163.463 -157.008 -292.132 GPRESSURE: 45579000 -45.0017 -193.272 -421.475 -404.348 -552.405 -206.998 -140.452 -172.037 -196.78 PRESSAVG: 45579000 -37.3387 -39.8196 13.485 -39.8196 59.6877 -15.5678 13.485 -15.5678 17.5773 GPRESSAVG: 45579000 -36.3937 -39.7056 11.9739 -39.9352 59.7626 -16.2811 16.9731 -14.2917 17.3597 TIMING: 45579000 CPU: 66720.2, 0.00976751/step Wall: 66720.2, 0.00976751/step, 11.995 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45579000 1897.8654 10399.5652 6912.7076 89.4429 -81223.3418 537.8289 0.0000 0.0000 24423.8183 -36962.1136 310.3811 -61385.9319 -36779.3048 310.7589 -287.3807 -264.7290 350251.4542 13.3088 13.5762 PRESSURE: 45579500 -460.96 9.53176 -255.083 9.53176 429.232 -137.422 -255.083 -137.422 -354.604 GPRESSURE: 45579500 -380.068 1.62843 -234.649 -4.65014 402.242 -143.344 -197.45 -271.196 -291.368 PRESSAVG: 45579500 40.3264 28.3898 -40.3558 28.3898 2.44577 -31.6285 -40.3558 -31.6285 -41.2112 GPRESSAVG: 45579500 41.001 29.504 -39.4986 30.401 3.48205 -31.7776 -41.9201 -32.1047 -39.8829 TIMING: 45579500 CPU: 66725, 0.00970408/step Wall: 66725, 0.00970408/step, 11.9158 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45579500 1960.5899 10358.3903 6842.5583 94.4398 -81421.8642 643.7368 0.0000 0.0000 24395.3221 -37126.8269 310.0189 -61522.1490 -36945.6610 309.9418 -128.7776 -89.7310 351264.3591 0.5203 1.5334 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 -116.539 69.7719 62.0777 69.7719 43.9258 251.371 62.0776 251.371 75.5144 GPRESSURE: 45580000 -77.5454 29.2852 -40.058 202.301 74.1798 229.474 67.7165 192.23 39.4802 PRESSAVG: 45580000 6.92409 -35.6332 -34.2889 -35.6332 -10.9714 0.511641 -34.2889 0.511641 -9.2692 GPRESSAVG: 45580000 6.57171 -36.5223 -33.3949 -36.128 -11.9159 1.75601 -34.3157 1.59824 -8.57074 TIMING: 45580000 CPU: 66729.9, 0.0096861/step Wall: 66729.9, 0.0096861/step, 11.8924 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45580000 1914.9670 10497.7515 6835.2061 91.7722 -81367.4676 603.9854 0.0000 0.0000 24593.4416 -36830.3439 312.5367 -61423.7854 -36654.8063 310.2620 0.9671 12.0382 351831.0574 -4.4388 -4.6383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45580000 LDB: ============= START OF LOAD BALANCING ============== 66733 LDB: ============== END OF LOAD BALANCING =============== 66733 LDB: =============== DONE WITH MIGRATION ================ 66733.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66733.4 LDB: Largest compute 98 load 0.045775 is 13.9% of average load 0.330194 LDB: Average compute 0.012457 is 3.8% of average load 0.330194 LDB: TIME 66733.4 LOAD: AVG 0.330194 MAX 0.356447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66733.4 LOAD: AVG 0.330194 MAX 0.356447 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66733.4 LOAD: AVG 0.330194 MAX 0.348674 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66733.4 LDB: =============== DONE WITH MIGRATION ================ 66733.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45580500 543.35 51.7674 -71.8422 51.7674 41.1502 -22.6713 -71.8422 -22.6713 1013.25 GPRESSURE: 45580500 708.027 50.3495 -46.4223 198.875 -10.3056 -77.3686 -68.0524 -12.4114 1004.83 PRESSAVG: 45580500 -48.7224 -2.37175 22.9472 -2.37175 57.9685 0.376733 22.9472 0.376733 -21.7745 GPRESSAVG: 45580500 -49.605 -2.66032 22.9793 -2.02397 58.6852 -0.138849 22.452 0.447609 -23.0322 TIMING: 45580500 CPU: 66734.8, 0.00973944/step Wall: 66734.8, 0.00973944/step, 11.9565 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45580500 1855.0912 10348.3464 6929.5991 87.5183 -81391.0023 671.1548 0.0000 0.0000 24472.4329 -37026.8595 310.9989 -61499.2924 -36845.2103 311.6048 532.5845 567.5170 348086.1259 -4.1761 -4.6507 PRESSURE: 45581000 381.654 -179.349 -178.033 -179.349 377.054 342.65 -178.033 342.65 -194.812 GPRESSURE: 45581000 470.774 -382.504 -132.297 -142.316 368.095 344.512 -159.868 148.424 -194.505 PRESSAVG: 45581000 -84.1716 4.15248 34.8411 4.15248 16.3039 15.4887 34.8411 15.4887 12.7582 GPRESSAVG: 45581000 -85.5191 5.82522 33.6418 3.20596 15.6935 14.8903 35.5195 15.1743 14.5579 TIMING: 45581000 CPU: 66739.6, 0.00972717/step Wall: 66739.6, 0.00972717/step, 11.9401 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45581000 1914.1472 10384.5740 6824.0554 82.9777 -81311.5493 635.9601 0.0000 0.0000 24554.5565 -36915.2784 312.0425 -61469.8349 -36733.7017 310.6354 187.9652 214.7882 350534.7676 -18.3698 -18.4226 PRESSURE: 45581500 551.465 351.176 -106.223 351.176 114.677 275.155 -106.223 275.155 248.097 GPRESSURE: 45581500 740.823 162.643 -256.523 250.35 -64.613 351.252 -25.8089 86.2244 328.663 PRESSAVG: 45581500 -18.5597 9.03942 -38.6176 9.03942 17.2795 -28.6174 -38.6176 -28.6174 8.92291 GPRESSAVG: 45581500 -21.2023 8.22221 -39.5722 9.16567 17.5852 -27.1967 -39.4044 -29.9447 10.9004 TIMING: 45581500 CPU: 66744.4, 0.00966596/step Wall: 66744.4, 0.00966596/step, 11.8636 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45581500 1837.9143 10587.8644 6863.0996 80.8321 -81315.1552 699.1066 0.0000 0.0000 24466.5626 -36779.7757 310.9243 -61246.3383 -36606.8684 311.2324 304.7463 334.9575 351351.2294 2.5476 2.4278 LDB: ============= START OF LOAD BALANCING ============== 66748.6 LDB: ============== END OF LOAD BALANCING =============== 66748.6 LDB: =============== DONE WITH MIGRATION ================ 66748.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66749 LDB: Largest compute 107 load 0.042572 is 12.9% of average load 0.329490 LDB: Average compute 0.012463 is 3.8% of average load 0.329490 LDB: TIME 66749 LOAD: AVG 0.32949 MAX 0.350978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66749 LOAD: AVG 0.32949 MAX 0.350978 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66749 LOAD: AVG 0.32949 MAX 0.348857 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66749 LDB: =============== DONE WITH MIGRATION ================ 66749 Info: useSync: 1 useProxySync: 0 PRESSURE: 45582000 -754.255 58.3292 -354.649 58.3292 -483.766 342.904 -354.649 342.904 -58.1054 GPRESSURE: 45582000 -680.615 158.543 -403.215 -218.086 -439.04 409.341 -315.242 225.014 -103.009 PRESSAVG: 45582000 -41.8461 -37.1929 33.3061 -37.1929 22.9813 44.3573 33.3061 44.3573 8.86762 GPRESSAVG: 45582000 -40.464 -35.6591 33.1768 -38.0302 22.7384 43.7615 32.7024 44.3777 8.512 TIMING: 45582000 CPU: 66749.3, 0.0097233/step Wall: 66749.3, 0.0097233/step, 11.9327 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45582000 1927.8586 10504.1630 6902.3982 84.1396 -81099.7913 377.3892 0.0000 0.0000 24540.0464 -36763.7963 311.8581 -61303.8427 -36591.5167 311.1696 -432.0421 -407.5544 351392.8140 -3.3324 -3.0712 PRESSURE: 45582500 209.128 -233.43 163.167 -233.43 282.052 124.513 163.167 124.513 145.416 GPRESSURE: 45582500 324.789 -494.063 14.7224 -252.844 260.459 58.1385 167.62 121.545 130.095 PRESSAVG: 45582500 -14.6859 -59.1162 49.9828 -59.1162 57.3742 44.5463 49.9828 44.5463 -7.95086 GPRESSAVG: 45582500 -14.4675 -59.6905 50.8324 -59.0104 57.6563 44.3628 51.6166 43.3022 -6.69746 TIMING: 45582500 CPU: 66754.2, 0.00968305/step Wall: 66754.2, 0.00968305/step, 11.8819 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45582500 1866.5714 10579.4774 6879.2985 94.6075 -81436.8792 718.2206 0.0000 0.0000 24328.1955 -36970.5084 309.1659 -61298.7039 -36793.0753 310.1529 212.1984 238.4476 351080.8218 11.5791 12.1638 PRESSURE: 45583000 196.722 5.90989 237.829 5.90989 48.4561 -59.66 237.829 -59.66 -119.163 GPRESSURE: 45583000 216.872 -132.567 214.863 -82.1403 134.955 150.738 311.67 -162.316 -132.014 PRESSAVG: 45583000 -51.3342 -36.6037 31.9439 -36.6037 40.0776 68.7905 31.9439 68.7905 -7.7734 GPRESSAVG: 45583000 -51.2329 -37.6201 32.8241 -37.8254 40.068 68.568 27.9166 68.9302 -8.26067 TIMING: 45583000 CPU: 66759, 0.00975081/step Wall: 66759, 0.00975081/step, 11.9637 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45583000 1962.9669 10319.1390 6851.8165 89.6887 -81530.0177 801.0057 0.0000 0.0000 24595.4922 -36909.9087 312.5627 -61505.4009 -36728.4754 310.8698 42.0050 73.2712 350608.2993 -6.3433 -6.4752 LDB: ============= START OF LOAD BALANCING ============== 66764.1 LDB: ============== END OF LOAD BALANCING =============== 66764.1 LDB: =============== DONE WITH MIGRATION ================ 66764.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66764.5 LDB: Largest compute 2522 load 0.042307 is 12.8% of average load 0.329943 LDB: Average compute 0.012465 is 3.8% of average load 0.329943 LDB: TIME 66764.5 LOAD: AVG 0.329943 MAX 0.357804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66764.5 LOAD: AVG 0.329943 MAX 0.357804 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66764.5 LOAD: AVG 0.329943 MAX 0.349277 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66764.5 LDB: =============== DONE WITH MIGRATION ================ 66764.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45583500 801.001 -22.8967 48.0547 -22.8967 432.357 -257.668 48.0547 -257.668 -37.1212 GPRESSURE: 45583500 711.989 -97.3491 -136.98 94.0802 482.206 -180.387 222.764 -154.33 73.5968 PRESSAVG: 45583500 -13.1999 -12.3113 -5.99541 -12.3113 34.7282 52.4576 -5.99541 52.4576 19.9679 GPRESSAVG: 45583500 -12.2982 -14.5848 -6.47563 -11.9743 34.6771 53.1968 -3.28562 52.499 20.733 TIMING: 45583500 CPU: 66763.9, 0.00976196/step Wall: 66763.9, 0.00976196/step, 11.976 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45583500 1905.2993 10301.5352 6889.7125 80.2894 -81410.8115 726.5007 0.0000 0.0000 24530.4866 -36976.9878 311.7366 -61507.4744 -36789.3840 310.4735 398.7456 422.5973 350281.2021 13.8321 14.3706 PRESSURE: 45584000 -674.993 -175.502 -54.1129 -175.502 -383.314 -320.419 -54.1129 -320.419 -184.571 GPRESSURE: 45584000 -636.47 -73.4421 -177.629 -107.531 -295.765 -423.516 -117.502 -320.337 -300.16 PRESSAVG: 45584000 -22.0514 -1.80859 -4.16858 -1.80859 50.4527 -13.3804 -4.16858 -13.3804 -13.7996 GPRESSAVG: 45584000 -22.674 -1.15325 -5.64714 -1.75361 52.0289 -13.5619 -5.22294 -12.5811 -12.1673 TIMING: 45584000 CPU: 66768.7, 0.00968106/step Wall: 66768.7, 0.00968106/step, 11.8754 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45584000 1899.7194 10488.2921 6880.8695 84.8293 -81059.4493 409.6725 0.0000 0.0000 24424.8341 -36871.2324 310.3940 -61296.0666 -36702.2642 311.4545 -414.2930 -410.7988 350733.7026 4.8672 5.7292 PRESSURE: 45584500 583.947 243.064 -14.1539 243.064 402.936 -41.1722 -14.1539 -41.1722 148.046 GPRESSURE: 45584500 679.006 163.119 -115.561 122.129 408.463 137.738 -5.25302 1.61322 175.719 PRESSAVG: 45584500 -65.7585 -66.3908 -2.48036 -66.3908 73.9073 6.75171 -2.48036 6.75171 -14.8742 GPRESSAVG: 45584500 -65.7061 -68.23 -1.65 -65.031 73.5954 6.04556 -1.99917 6.44562 -15.8524 TIMING: 45584500 CPU: 66773.6, 0.00974296/step Wall: 66773.6, 0.00974296/step, 11.95 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45584500 1918.2965 10396.9244 6885.2242 99.9981 -81561.2281 958.7103 0.0000 0.0000 24576.9321 -36725.1425 312.3269 -61302.0746 -36542.0470 311.9855 378.3100 421.0628 350443.3830 -2.2418 -2.6544 LDB: ============= START OF LOAD BALANCING ============== 66779.7 LDB: ============== END OF LOAD BALANCING =============== 66779.7 LDB: =============== DONE WITH MIGRATION ================ 66779.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66780.1 LDB: Largest compute 2606 load 0.041531 is 12.5% of average load 0.332823 LDB: Average compute 0.012494 is 3.8% of average load 0.332823 LDB: TIME 66780.1 LOAD: AVG 0.332823 MAX 0.36331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66780.1 LOAD: AVG 0.332823 MAX 0.36331 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66780.1 LOAD: AVG 0.332823 MAX 0.352034 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66780.1 LDB: =============== DONE WITH MIGRATION ================ 66780.1 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 -30.9921 -22.5873 -101.301 -22.5873 343.962 -132.89 -101.301 -132.89 -22.0249 GPRESSURE: 45585000 16.1586 -76.2314 29.1965 137.916 342.84 12.148 -119.616 -324.548 4.24947 PRESSAVG: 45585000 -12.3252 36.9144 6.61441 36.9144 47.0118 16.345 6.61441 16.345 -16.7727 GPRESSAVG: 45585000 -10.7265 38.3359 7.32484 34.6812 46.2978 17.7225 3.86172 13.074 -18.0167 TIMING: 45585000 CPU: 66778.5, 0.00982435/step Wall: 66778.5, 0.00982435/step, 12.0485 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45585000 1843.5303 10428.3336 6920.2938 93.0704 -81422.3554 450.6103 0.0000 0.0000 24553.5009 -37133.0160 312.0291 -61686.5169 -36957.6179 310.9984 96.9817 121.0827 350031.0867 5.9713 5.8515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45585000 PRESSURE: 45585500 397.684 -47.9323 -66.4114 -47.9323 -67.501 363.852 -66.4114 363.852 -226.709 GPRESSURE: 45585500 247.692 -75.2893 -147.664 -22.5791 20.2382 493.509 -44.9268 307.925 -82.8442 PRESSAVG: 45585500 -37.455 -11.9555 39.9644 -11.9555 29.8889 1.45567 39.9644 1.45567 22.986 GPRESSAVG: 45585500 -37.7189 -11.29 36.542 -12.1151 29.1961 -1.61503 38.4897 0.562856 22.2697 TIMING: 45585500 CPU: 66783.4, 0.00966402/step Wall: 66783.4, 0.00966402/step, 11.8505 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45585500 1899.2331 10459.2923 6902.0139 88.5643 -81434.9052 554.1444 0.0000 0.0000 24436.6119 -37095.0452 310.5436 -61531.6571 -36911.5592 310.4985 34.4913 61.6954 350106.9060 5.1399 4.5823 PRESSURE: 45586000 281.033 -52.844 143.95 -52.844 -69.8871 185.669 143.95 185.669 -139.85 GPRESSURE: 45586000 219.528 28.4718 251.649 -33.3544 -88.0595 140.839 138.247 -46.5178 -20.4769 PRESSAVG: 45586000 -26.4175 11.0103 11.3994 11.0103 -4.09389 -32.5328 11.3994 -32.5328 -31.433 GPRESSAVG: 45586000 -24.3239 9.88539 11.7988 9.47605 -4.02688 -30.783 13.8553 -32.506 -30.3252 TIMING: 45586000 CPU: 66788.2, 0.00964495/step Wall: 66788.2, 0.00964495/step, 11.8258 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45586000 1923.7246 10380.0588 6867.7843 97.1517 -81631.7186 762.5278 0.0000 0.0000 24542.1107 -37058.3608 311.8843 -61600.4714 -36878.8503 309.8873 23.7651 36.9972 349659.9643 -20.6481 -19.5587 PRESSURE: 45586500 236.195 213.11 244.66 213.11 -186.646 -153.232 244.66 -153.232 77.9118 GPRESSURE: 45586500 182.274 49.9445 160.405 184.011 -3.88501 -276.039 241.622 104.085 -19.0796 PRESSAVG: 45586500 -51.3754 0.953816 4.21084 0.953816 25.2546 -18.4904 4.21084 -18.4904 19.562 GPRESSAVG: 45586500 -52.0959 -0.253336 4.62238 2.90058 24.9345 -16.6554 3.15637 -18.4345 20.4184 TIMING: 45586500 CPU: 66793, 0.00964072/step Wall: 66793, 0.00964072/step, 11.8193 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45586500 1888.6600 10585.0281 6840.6373 81.1507 -81369.4251 615.2011 0.0000 0.0000 24481.7094 -36877.0385 311.1167 -61358.7479 -36699.3570 310.8657 42.4869 53.1033 350567.7316 -2.1863 -2.2477 LDB: ============= START OF LOAD BALANCING ============== 66795.2 LDB: ============== END OF LOAD BALANCING =============== 66795.2 LDB: =============== DONE WITH MIGRATION ================ 66795.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66795.6 LDB: Largest compute 2522 load 0.043269 is 13.1% of average load 0.329194 LDB: Average compute 0.012438 is 3.8% of average load 0.329194 LDB: TIME 66795.6 LOAD: AVG 0.329194 MAX 0.357088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66795.6 LOAD: AVG 0.329194 MAX 0.357088 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66795.6 LOAD: AVG 0.329194 MAX 0.34863 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66795.6 LDB: =============== DONE WITH MIGRATION ================ 66795.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45587000 -504.451 -11.3573 -290.018 -11.3573 -125.048 247.703 -290.018 247.703 281.059 GPRESSURE: 45587000 -346.929 171.685 -205.198 70.1552 -133.669 382.848 -171.314 256.275 208.105 PRESSAVG: 45587000 -14.9713 -31.0067 32.9444 -31.0067 67.8052 -20.9979 32.9444 -20.9979 5.83973 GPRESSAVG: 45587000 -14.0424 -30.815 33.4684 -30.5788 68.9142 -19.0217 31.9598 -19.0605 5.09151 TIMING: 45587000 CPU: 66797.8, 0.00965956/step Wall: 66797.8, 0.00965956/step, 11.841 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45587000 1831.1210 10463.8597 6863.3377 85.4177 -81395.8240 545.6592 0.0000 0.0000 24515.4059 -37091.0227 311.5450 -61606.4287 -36898.9429 310.6039 -116.1464 -90.8311 351766.3864 19.5579 19.9878 PRESSURE: 45587500 171.355 -323.593 -7.60988 -323.593 -227.34 101.952 -7.60988 101.952 9.5321 GPRESSURE: 45587500 269.47 -170.695 37.6956 -213.276 -267.8 126.548 143.947 34.3223 -36.7276 PRESSAVG: 45587500 14.2093 -22.0629 -14.3066 -22.0629 -12.6609 1.64914 -14.3066 1.64914 -13.4986 GPRESSAVG: 45587500 14.7429 -21.2519 -15.7716 -21.5474 -11.9672 1.0092 -13.7463 1.53637 -12.6059 TIMING: 45587500 CPU: 66802.7, 0.00968667/step Wall: 66802.7, 0.00968667/step, 11.8729 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45587500 1885.6393 10463.5278 6905.7950 92.9055 -81411.3016 548.6518 0.0000 0.0000 24309.4272 -37205.3550 308.9274 -61514.7822 -37026.9481 309.8719 -15.4844 -11.6861 352006.7771 -3.9834 -3.2767 PRESSURE: 45588000 -454.196 -211.613 -130.744 -211.613 -549.091 -31.3961 -130.744 -31.3961 -326.715 GPRESSURE: 45588000 -547.986 -258.68 -33.4054 -134.808 -496.217 95.3502 -134.088 -1.80611 -272.474 PRESSAVG: 45588000 -2.07335 -28.7147 -15.7692 -28.7147 21.2311 -111.164 -15.7692 -111.164 5.17318 GPRESSAVG: 45588000 -2.36943 -27.6528 -15.6796 -28.8765 21.044 -110.734 -16.1869 -109.793 5.02253 TIMING: 45588000 CPU: 66807.5, 0.00968673/step Wall: 66807.5, 0.00968673/step, 11.8716 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45588000 1902.8461 10413.3731 6858.6917 89.9407 -81359.4404 506.5450 0.0000 0.0000 24331.7475 -37256.2964 309.2110 -61588.0439 -37077.5592 309.4833 -443.3337 -438.8925 351040.2054 8.1103 7.8990 LDB: ============= START OF LOAD BALANCING ============== 66810.7 LDB: ============== END OF LOAD BALANCING =============== 66810.7 LDB: =============== DONE WITH MIGRATION ================ 66810.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66811.1 LDB: Largest compute 95 load 0.042972 is 13.0% of average load 0.329324 LDB: Average compute 0.012421 is 3.8% of average load 0.329324 LDB: TIME 66811.1 LOAD: AVG 0.329324 MAX 0.356537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66811.1 LOAD: AVG 0.329324 MAX 0.356537 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66811.1 LOAD: AVG 0.329324 MAX 0.348849 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66811.1 LDB: =============== DONE WITH MIGRATION ================ 66811.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45588500 139.007 607.902 308.458 607.902 86.9386 238.22 308.458 238.22 114.866 GPRESSURE: 45588500 39.1249 524.678 291.406 560.319 124.946 162.988 261.663 194.738 174.362 PRESSAVG: 45588500 24.4507 5.76651 -51.4575 5.76651 -42.0547 3.48836 -51.4575 3.48836 -9.72975 GPRESSAVG: 45588500 24.0226 4.81331 -51.1892 4.13013 -42.607 3.29673 -51.1212 4.52747 -8.97143 TIMING: 45588500 CPU: 66812.4, 0.00971656/step Wall: 66812.4, 0.00971656/step, 11.9068 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45588500 1940.8560 10546.9930 6894.9120 83.1783 -81700.1853 867.5755 0.0000 0.0000 24252.0543 -37114.6160 308.1983 -61366.6704 -36935.6438 309.3944 113.6039 112.8112 351768.6807 -9.1113 -9.1853 PRESSURE: 45589000 106.715 142.925 108.239 142.925 -141.215 136.512 108.239 136.512 -309.629 GPRESSURE: 45589000 5.52281 166.277 305.016 224.084 -77.9401 158.138 124.756 -11.3439 -169.554 PRESSAVG: 45589000 -8.27293 -9.98087 45.573 -9.98087 53.1958 -41.7849 45.573 -41.7849 15.6314 GPRESSAVG: 45589000 -7.23472 -8.57281 46.3684 -9.31215 52.2221 -42.0579 46.0946 -42.4025 15.6976 TIMING: 45589000 CPU: 66817.2, 0.0096524/step Wall: 66817.2, 0.0096524/step, 11.8269 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45589000 1828.8570 10477.0586 6889.8286 82.9363 -81427.2004 550.3320 0.0000 0.0000 24357.7142 -37240.4738 309.5410 -61598.1880 -37070.0511 310.5751 -114.7096 -80.6571 351922.9211 20.1848 20.2283 PRESSURE: 45589500 -485.711 54.1074 39.7161 54.1074 -334.665 -279.908 39.7161 -279.908 -20.1555 GPRESSURE: 45589500 -452.456 -108.636 -47.0531 2.46795 -339.952 -354.098 117.752 -93.8918 23.0369 PRESSAVG: 45589500 -8.77512 20.7253 10.0299 20.7253 -29.0323 0.123686 10.0299 0.123686 -8.06609 GPRESSAVG: 45589500 -10.6939 19.3975 9.14872 21.8007 -27.9423 -0.735883 12.9228 1.22921 -7.85773 TIMING: 45589500 CPU: 66822, 0.00966696/step Wall: 66822, 0.00966696/step, 11.8434 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45589500 1941.2896 10355.6710 6893.3121 81.5602 -81401.6366 606.8377 0.0000 0.0000 24252.7128 -37270.2532 308.2066 -61522.9659 -37095.4080 309.2905 -280.1774 -256.4570 351459.1687 -15.2912 -15.4980 LDB: ============= START OF LOAD BALANCING ============== 66826.2 LDB: ============== END OF LOAD BALANCING =============== 66826.2 LDB: =============== DONE WITH MIGRATION ================ 66826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66826.5 LDB: Largest compute 91 load 0.043514 is 13.2% of average load 0.328619 LDB: Average compute 0.012444 is 3.8% of average load 0.328619 LDB: TIME 66826.6 LOAD: AVG 0.328619 MAX 0.351509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66826.6 LOAD: AVG 0.328619 MAX 0.351509 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66826.6 LOAD: AVG 0.328619 MAX 0.348128 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66826.6 LDB: =============== DONE WITH MIGRATION ================ 66826.6 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 -570.427 104.955 -142.392 104.955 -43.9605 258.998 -142.392 258.998 310.998 GPRESSURE: 45590000 -567.772 144.417 -127.788 246.423 -4.65397 406.818 -169.731 178.44 357.375 PRESSAVG: 45590000 -9.98104 9.55273 57.2521 9.55273 6.11501 15.463 57.2521 15.463 -9.51788 GPRESSAVG: 45590000 -9.12971 11.0617 57.9664 10.01 3.86802 16.8069 58.4375 13.8717 -8.48807 TIMING: 45590000 CPU: 66826.9, 0.00971917/step Wall: 66826.9, 0.00971917/step, 11.906 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45590000 1878.8597 10391.6676 6906.8102 93.8745 -81352.7732 590.5936 0.0000 0.0000 24393.6685 -37097.2991 309.9979 -61490.9676 -36911.9175 309.2789 -101.1298 -71.6837 350986.1903 -4.4613 -4.5833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45590000 PRESSURE: 45590500 185.154 219.413 -40.569 219.413 -137.301 -13.7269 -40.569 -13.7269 180.097 GPRESSURE: 45590500 215.256 27.2677 -6.91295 239.825 -136.72 -54.2275 -164.07 -39.6902 177.944 PRESSAVG: 45590500 -1.26782 12.5333 -9.90539 12.5333 -5.54029 -14.959 -9.90539 -14.959 -9.47738 GPRESSAVG: 45590500 -0.273683 10.904 -10.9777 13.0447 -6.48752 -13.6083 -9.92866 -14.3842 -9.51364 TIMING: 45590500 CPU: 66831.7, 0.00961173/step Wall: 66831.7, 0.00961173/step, 11.773 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45590500 1919.2774 10449.0106 6912.0043 93.9635 -81439.5553 904.2811 0.0000 0.0000 24315.9749 -36845.0436 309.0106 -61161.0185 -36663.2674 310.3789 75.9832 85.4935 350562.9563 -5.4285 -5.4249 PRESSURE: 45591000 103.43 119.493 -63.7341 119.493 237.182 379.86 -63.7341 379.86 228.745 GPRESSURE: 45591000 -3.96102 122.747 -18.189 155.021 325.205 291.046 3.04398 368.702 269.517 PRESSAVG: 45591000 -57.9686 -33.291 -42.6803 -33.291 53.328 -0.215721 -42.6803 -0.215721 0.628721 GPRESSAVG: 45591000 -59.9693 -33.6439 -43.2354 -33.1211 52.9853 -1.51267 -41.7445 0.512391 0.48778 TIMING: 45591000 CPU: 66836.5, 0.00964099/step Wall: 66836.5, 0.00964099/step, 11.8075 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45591000 1937.7132 10541.2107 6825.5141 82.7711 -81038.5355 566.0143 0.0000 0.0000 24250.7255 -36834.5866 308.1814 -61085.3121 -36656.0789 310.4462 189.7854 196.9206 350924.6466 -1.3373 -2.1654 LDB: ============= START OF LOAD BALANCING ============== 66841.6 LDB: ============== END OF LOAD BALANCING =============== 66841.6 LDB: =============== DONE WITH MIGRATION ================ 66841.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66842 LDB: Largest compute 100 load 0.043034 is 13.0% of average load 0.330906 LDB: Average compute 0.012455 is 3.8% of average load 0.330906 LDB: TIME 66842 LOAD: AVG 0.330906 MAX 0.372481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66842 LOAD: AVG 0.330906 MAX 0.372481 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66842 LOAD: AVG 0.330906 MAX 0.350318 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66842 LDB: =============== DONE WITH MIGRATION ================ 66842 Info: useSync: 1 useProxySync: 0 PRESSURE: 45591500 98.0984 112.073 -43.0007 112.073 -1149.48 131.254 -43.0007 131.254 -478.765 GPRESSURE: 45591500 13.3668 428.064 45.3064 -23.4613 -1001.58 -14.5753 -50.6179 120.306 -517.411 PRESSAVG: 45591500 -47.8116 -8.71965 14.2031 -8.71965 21.1524 -12.5352 14.2031 -12.5352 -9.27042 GPRESSAVG: 45591500 -49.5453 -7.95938 12.8487 -8.20533 22.5329 -13.7535 14.8515 -14.4807 -10.1813 TIMING: 45591500 CPU: 66841.4, 0.00972999/step Wall: 66841.4, 0.00972999/step, 11.9152 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45591500 1988.0901 10382.4184 6880.0605 91.3575 -81279.6478 492.7707 0.0000 0.0000 24508.7674 -36936.1832 311.4606 -61444.9506 -36768.7729 310.4350 -510.0500 -501.8756 351068.9617 -11.9765 -12.3979 PRESSURE: 45592000 125.12 127.497 -42.1939 127.497 -11.5098 119.982 -42.1939 119.982 -342.093 GPRESSURE: 45592000 139.466 158.176 94.1445 124.861 75.3987 148.781 35.1876 -73.0225 -399.905 PRESSAVG: 45592000 -64.225 15.8955 7.00862 15.8955 114.377 -81.3025 7.00862 -81.3025 6.29122 GPRESSAVG: 45592000 -64.8292 16.3935 9.34103 15.4736 113.145 -79.2781 3.18593 -84.2937 5.76131 TIMING: 45592000 CPU: 66846.2, 0.0096846/step Wall: 66846.2, 0.0096846/step, 11.8582 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45592000 1932.0257 10401.8682 6842.3376 86.2934 -81425.1108 698.6821 0.0000 0.0000 24460.3862 -37003.5176 310.8458 -61463.9037 -36813.4490 310.7466 -76.1607 -61.6800 350924.9760 18.8143 18.0256 PRESSURE: 45592500 -1.23611 -28.5807 152.177 -28.5807 343.109 342.229 152.177 342.229 -950.622 GPRESSURE: 45592500 -57.0215 36.1715 168.037 28.5813 291.579 292.461 156.093 181.478 -847.062 PRESSAVG: 45592500 -27.1968 15.3688 0.848622 15.3688 28.0989 -28.1795 0.848622 -28.1795 -14.7559 GPRESSAVG: 45592500 -27.5785 16.6953 0.907056 13.0693 28.6668 -29.1938 3.13917 -26.2403 -14.2719 TIMING: 45592500 CPU: 66851.1, 0.00963939/step Wall: 66851.1, 0.00963939/step, 11.8016 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45592500 1909.5067 10552.2764 6885.2178 96.6290 -81665.8208 707.3801 0.0000 0.0000 24367.0341 -37147.7766 309.6594 -61514.8107 -36966.4572 309.6132 -202.9164 -204.1682 351737.8271 -4.6179 -4.3945 LDB: ============= START OF LOAD BALANCING ============== 66857.1 LDB: ============== END OF LOAD BALANCING =============== 66857.1 LDB: =============== DONE WITH MIGRATION ================ 66857.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66857.5 LDB: Largest compute 650 load 0.042264 is 12.8% of average load 0.329332 LDB: Average compute 0.012413 is 3.8% of average load 0.329332 LDB: TIME 66857.5 LOAD: AVG 0.329332 MAX 0.355473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66857.5 LOAD: AVG 0.329332 MAX 0.355473 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66857.5 LOAD: AVG 0.329332 MAX 0.348694 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66857.5 LDB: =============== DONE WITH MIGRATION ================ 66857.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45593000 -317.788 159.08 -64.4935 159.08 -191.437 36.1998 -64.4935 36.1998 275.858 GPRESSURE: 45593000 -375.264 170.89 -3.22911 120.673 -28.4139 80.4926 -136.548 57.7476 226.462 PRESSAVG: 45593000 -28.2336 -13.0662 -25.9275 -13.0662 25.4899 -38.1721 -25.9275 -38.1721 -20.1788 GPRESSAVG: 45593000 -26.9328 -12.4536 -26.8158 -13.9811 26.4595 -35.6147 -28.1137 -38.9533 -19.4637 TIMING: 45593000 CPU: 66855.9, 0.00964206/step Wall: 66855.9, 0.00964206/step, 11.8035 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45593000 1931.5084 10392.2378 6863.4780 95.5341 -81410.0813 692.7250 0.0000 0.0000 24195.8470 -37238.7510 307.4840 -61434.5980 -37064.4752 308.7393 -77.7890 -59.0717 350711.6465 -7.6409 -6.6457 PRESSURE: 45593500 -126.62 124.438 190.32 124.438 278.983 68.9793 190.32 68.9793 -168.785 GPRESSURE: 45593500 -132.571 -11.9516 110.911 -36.4534 281.201 -65.5868 292.68 -64.2456 -96.5091 PRESSAVG: 45593500 18.8216 -35.1307 -48.1323 -35.1307 -9.8484 -3.81472 -48.1323 -3.81472 -4.23285 GPRESSAVG: 45593500 20.0557 -36.8805 -48.918 -34.6978 -11.2409 -4.5005 -48.9036 -3.69003 -3.27689 TIMING: 45593500 CPU: 66860.7, 0.00969558/step Wall: 66860.7, 0.00969558/step, 11.8677 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45593500 1943.2230 10518.9441 6873.8855 95.7095 -81184.2881 559.1354 0.0000 0.0000 24375.4491 -36817.9416 309.7664 -61193.3907 -36643.1589 309.8412 -5.4737 17.3736 351480.5579 1.5801 1.8460 PRESSURE: 45594000 426.001 -185.689 486.685 -185.689 113.511 121.402 486.685 121.402 -436.473 GPRESSURE: 45594000 330.791 -82.1633 577.419 -204.781 239.137 192.813 425.718 118.607 -490.182 PRESSAVG: 45594000 -7.52027 -12.3901 -35.3781 -12.3901 -46.2941 7.88313 -35.3781 7.88313 -16.4642 GPRESSAVG: 45594000 -6.58233 -11.8539 -34.6595 -10.4368 -45.9315 7.84799 -37.5315 10.3353 -16.7039 TIMING: 45594000 CPU: 66865.5, 0.00956235/step Wall: 66865.5, 0.00956235/step, 11.7033 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45594000 1936.6346 10476.3754 6852.4794 93.7456 -81367.3611 623.9477 0.0000 0.0000 24610.4657 -36773.7128 312.7530 -61384.1785 -36589.8365 310.8765 34.3463 26.5821 352200.7296 -23.4262 -23.0726 PRESSURE: 45594500 229.251 129.746 -21.9029 129.746 30.7784 22.5293 -21.9029 22.5293 57.3915 GPRESSURE: 45594500 146.644 53.1627 -49.9078 165.96 81.4414 92.1598 193.879 153.166 58.3544 PRESSAVG: 45594500 46.5555 4.27024 -27.318 4.27024 -8.77458 51.6483 -27.318 51.6483 15.6431 GPRESSAVG: 45594500 47.0638 5.5028 -28.3895 4.83666 -8.95809 51.0155 -27.0611 53.5451 16.1419 TIMING: 45594500 CPU: 66870.3, 0.00960389/step Wall: 66870.3, 0.00960389/step, 11.7528 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45594500 1938.1754 10404.3691 6919.6212 89.7461 -81371.0185 683.2778 0.0000 0.0000 24582.1448 -36753.6842 312.3931 -61335.8290 -36575.0704 311.3121 105.8071 95.4800 350879.4268 17.8080 18.0825 LDB: ============= START OF LOAD BALANCING ============== 66872.5 LDB: ============== END OF LOAD BALANCING =============== 66872.5 LDB: =============== DONE WITH MIGRATION ================ 66872.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66872.9 LDB: Largest compute 2601 load 0.041198 is 12.5% of average load 0.328431 LDB: Average compute 0.012433 is 3.8% of average load 0.328431 LDB: TIME 66872.9 LOAD: AVG 0.328431 MAX 0.353899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66872.9 LOAD: AVG 0.328431 MAX 0.353899 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66872.9 LOAD: AVG 0.328431 MAX 0.347858 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66872.9 LDB: =============== DONE WITH MIGRATION ================ 66872.9 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 -218.414 -212.845 -117.806 -212.845 -280.608 -106.561 -117.806 -106.561 -487.847 GPRESSURE: 45595000 -244.599 -308.052 -153.806 -341.378 -317.1 -227.755 -324.439 -113.568 -355.787 PRESSAVG: 45595000 -16.3691 42.0696 5.37457 42.0696 13.9809 12.248 5.37457 12.248 -11.6893 GPRESSAVG: 45595000 -18.3633 40.3954 5.07009 41.5722 14.1145 11.4242 5.25315 11.4792 -12.5242 TIMING: 45595000 CPU: 66875.1, 0.00966768/step Wall: 66875.1, 0.00966768/step, 11.8295 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45595000 1967.4446 10503.5037 6867.8356 88.9288 -81480.7201 842.1121 0.0000 0.0000 24406.6535 -36804.2419 310.1629 -61210.8954 -36619.6588 311.4107 -328.9562 -305.8286 350691.0723 -4.6925 -5.5910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45595000 PRESSURE: 45595500 119.547 229.588 175.715 229.588 -48.9776 103.119 175.715 103.119 -287.388 GPRESSURE: 45595500 18.3572 123.647 75.6653 283.539 -55.7078 27.83 249.672 127.957 -144.561 PRESSAVG: 45595500 -21.3168 -11.4803 43.4853 -11.4803 14.9487 -32.1198 43.4853 -32.1198 -21.9518 GPRESSAVG: 45595500 -20.4461 -12.7444 43.2977 -11.1232 13.9275 -32.1692 43.4255 -30.7448 -21.6756 TIMING: 45595500 CPU: 66879.9, 0.00953704/step Wall: 66879.9, 0.00953704/step, 11.6683 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45595500 1876.1455 10388.2304 6907.3651 81.6129 -81083.0182 525.1935 0.0000 0.0000 24494.7309 -36809.7399 311.2822 -61304.4708 -36635.9249 311.0394 -72.2730 -60.6371 353198.9833 -9.4400 -9.3981 PRESSURE: 45596000 116.503 233.43 272.888 233.43 46.6488 138.876 272.888 138.876 417.241 GPRESSURE: 45596000 -60.7587 182.478 118.485 129.462 119.299 61.46 176.239 249.847 566.497 PRESSAVG: 45596000 -7.3171 51.0061 7.05859 51.0061 8.53482 51.3501 7.05859 51.3501 0.617861 GPRESSAVG: 45596000 -8.32422 51.0785 5.12278 51.8412 8.71356 49.9619 6.37596 50.2755 1.16956 TIMING: 45596000 CPU: 66884.7, 0.00958211/step Wall: 66884.7, 0.00958211/step, 11.7221 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45596000 1854.0349 10518.9217 6826.6330 100.6217 -81021.1624 425.8024 0.0000 0.0000 24431.9060 -36863.2427 310.4838 -61295.1486 -36674.8882 311.5478 193.4643 208.3458 350699.8479 0.6119 0.5196 LDB: ============= START OF LOAD BALANCING ============== 66887.8 LDB: ============== END OF LOAD BALANCING =============== 66887.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66887.8 LDB: ============= START OF LOAD BALANCING ============== 66888.2 LDB: Largest compute 2514 load 0.041671 is 12.7% of average load 0.329315 LDB: Average compute 0.012442 is 3.8% of average load 0.329315 LDB: TIME 66888.2 LOAD: AVG 0.329315 MAX 0.363963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66888.2 LOAD: AVG 0.329315 MAX 0.363963 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66888.2 LOAD: AVG 0.329315 MAX 0.348278 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66888.2 LDB: =============== DONE WITH MIGRATION ================ 66888.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45596500 275.05 -104.592 243.569 -104.592 144.851 285.084 243.569 285.084 -406.24 GPRESSURE: 45596500 510.151 -73.2224 116.187 -259.896 21.5989 203.364 205.812 265.073 -411.133 PRESSAVG: 45596500 -49.0644 -30.9693 4.40208 -30.9693 -7.59144 -7.99052 4.40208 -7.99052 -3.39351 GPRESSAVG: 45596500 -48.9928 -31.9397 4.18896 -31.5266 -6.03248 -8.91255 5.55477 -6.59065 -3.04328 TIMING: 45596500 CPU: 66889.5, 0.00953456/step Wall: 66889.5, 0.00953456/step, 11.6626 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45596500 1817.8069 10484.1892 6903.1257 94.4523 -81666.9546 899.4437 0.0000 0.0000 24479.0674 -36988.8695 311.0832 -61467.9368 -36817.4260 310.5329 4.5536 40.2058 350130.6377 -20.0165 -19.3562 PRESSURE: 45597000 -200.082 -75.5853 119.157 -75.5853 -120.261 -215.7 119.157 -215.7 329.265 GPRESSURE: 45597000 -123.049 -53.0456 79.1342 -8.06868 -52.5395 -230.489 -35.2424 -186.4 267.54 PRESSAVG: 45597000 15.3259 -15.2872 19.4397 -15.2872 -31.6337 -24.7127 19.4397 -24.7127 24.2734 GPRESSAVG: 45597000 13.7446 -14.1225 19.4264 -15.182 -31.2089 -22.3411 20.3733 -25.6761 22.8105 TIMING: 45597000 CPU: 66894.3, 0.00959154/step Wall: 66894.3, 0.00959154/step, 11.731 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45597000 1914.3849 10523.3281 6863.8283 91.5917 -81585.3307 699.8014 0.0000 0.0000 24420.1266 -37072.2697 310.3341 -61492.3963 -36898.7301 310.9019 2.9738 30.6502 350192.3184 2.6552 1.7821 PRESSURE: 45597500 147.517 72.4791 561.362 72.4791 -111.88 -45.3082 561.362 -45.3082 -105.523 GPRESSURE: 45597500 254.333 108.027 552.018 -60.3236 -159.305 44.3495 523.881 24.5889 -143.6 PRESSAVG: 45597500 -5.75227 -27.6158 3.68012 -27.6158 -18.3666 -32.2155 3.68012 -32.2155 2.27818 GPRESSAVG: 45597500 -4.59557 -26.531 1.98072 -24.9244 -18.7523 -33.7916 4.52051 -34.0386 2.87962 TIMING: 45597500 CPU: 66899.1, 0.0096381/step Wall: 66899.1, 0.0096381/step, 11.7866 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45597500 1853.1583 10414.3503 6864.8396 91.7846 -81211.2151 458.6706 0.0000 0.0000 24352.5474 -37175.8643 309.4753 -61528.4118 -36992.9099 310.1629 -23.2954 -16.1905 350008.2213 -7.2802 -6.8228 LDB: ============= START OF LOAD BALANCING ============== 66903.2 LDB: ============== END OF LOAD BALANCING =============== 66903.2 LDB: =============== DONE WITH MIGRATION ================ 66903.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66903.6 LDB: Largest compute 132 load 0.047546 is 14.5% of average load 0.328930 LDB: Average compute 0.012446 is 3.8% of average load 0.328930 LDB: TIME 66903.6 LOAD: AVG 0.32893 MAX 0.357684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66903.6 LOAD: AVG 0.32893 MAX 0.357684 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66903.6 LOAD: AVG 0.32893 MAX 0.34835 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66903.6 LDB: =============== DONE WITH MIGRATION ================ 66903.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45598000 -234.804 145.058 215.816 145.058 31.9274 150.773 215.816 150.773 -122.357 GPRESSURE: 45598000 -296.668 60.5983 51.7717 48.6155 212.398 98.8882 117.016 99.0491 -170.173 PRESSAVG: 45598000 -13.6908 27.1779 17.1255 27.1779 -20.798 8.47065 17.1255 8.47065 -10.0065 GPRESSAVG: 45598000 -13.6577 25.6986 18.2341 24.5018 -21.3069 6.83101 15.9887 8.06034 -10.4391 TIMING: 45598000 CPU: 66903.9, 0.00962688/step Wall: 66903.9, 0.00962688/step, 11.7715 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45598000 1883.4801 10355.0413 6908.8516 90.7992 -81310.4827 585.4528 0.0000 0.0000 24153.0501 -37333.8076 306.9401 -61486.8577 -37155.9466 308.9833 -108.4111 -84.8144 351883.7302 -14.8318 -15.1346 PRESSURE: 45598500 -70.8111 165.205 454.422 165.205 132.028 -108.439 454.422 -108.439 439.269 GPRESSURE: 45598500 13.6062 -58.4225 429.788 173.65 180.94 -74.6514 308.348 -148.916 324.494 PRESSAVG: 45598500 -49.5088 37.3631 41.3969 37.3631 49.5271 -21.8111 41.3969 -21.8111 2.96026 GPRESSAVG: 45598500 -50.0398 38.2314 40.8467 37.9826 48.8097 -21.17 39.9169 -19.7465 2.70738 TIMING: 45598500 CPU: 66908.7, 0.00963668/step Wall: 66908.7, 0.00963668/step, 11.7822 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45598500 1844.7132 10438.2794 6924.9173 96.5246 -81421.3905 539.6700 0.0000 0.0000 24638.0803 -36939.2056 313.1039 -61577.2859 -36755.1646 309.9850 166.8287 173.0135 350052.9578 0.9928 0.4924 PRESSURE: 45599000 38.191 6.19354 399.346 6.19354 332.889 114.907 399.346 114.907 409.876 GPRESSURE: 45599000 152.556 121.45 365.949 65.8042 237.948 76.6628 324.166 182.562 377.849 PRESSAVG: 45599000 -47.8945 45.0033 55.3098 45.0033 42.2369 14.9763 55.3098 14.9763 3.69389 GPRESSAVG: 45599000 -48.0165 45.5354 54.6469 45.1958 42.2066 15.1735 56.3704 12.7572 3.08897 TIMING: 45599000 CPU: 66913.6, 0.00968253/step Wall: 66913.6, 0.00968253/step, 11.8369 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45599000 1891.8012 10404.5545 6957.1932 91.2729 -81294.6093 640.6515 0.0000 0.0000 24403.1739 -36905.9620 310.1187 -61309.1359 -36736.0653 311.2558 260.3190 256.1174 350011.6922 -0.6546 -0.9070 LDB: ============= START OF LOAD BALANCING ============== 66918.7 LDB: ============== END OF LOAD BALANCING =============== 66918.7 LDB: =============== DONE WITH MIGRATION ================ 66918.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66919 LDB: Largest compute 100 load 0.045593 is 13.9% of average load 0.328134 LDB: Average compute 0.012419 is 3.8% of average load 0.328134 LDB: TIME 66919 LOAD: AVG 0.328134 MAX 0.351221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66919.1 LOAD: AVG 0.328134 MAX 0.351221 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66919.1 LOAD: AVG 0.328134 MAX 0.347288 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66919.1 LDB: =============== DONE WITH MIGRATION ================ 66919.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45599500 -273.794 196.843 386.21 196.843 -713.204 -47.9445 386.21 -47.9445 -757.758 GPRESSURE: 45599500 -176.572 274.932 308.94 68.2687 -833.817 -136.047 192.561 -30.2785 -624.056 PRESSAVG: 45599500 13.046 -15.081 -23.2691 -15.081 -3.63997 -28.4543 -23.2691 -28.4543 -15.828 GPRESSAVG: 45599500 12.7097 -18.02 -22.2315 -12.8817 -3.44631 -29.219 -25.2606 -27.9792 -16.763 TIMING: 45599500 CPU: 66918.4, 0.00974555/step Wall: 66918.4, 0.00974555/step, 11.9126 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45599500 1918.5395 10335.4320 6890.9526 87.0112 -81151.1173 333.9355 0.0000 0.0000 24414.0539 -37171.1927 310.2570 -61585.2465 -37000.6515 310.6968 -581.5856 -544.8147 351029.3045 -2.1406 -2.4999 PRESSURE: 45600000 71.4501 52.0809 -383.013 52.0809 455.215 285.297 -383.013 285.297 -476.54 GPRESSURE: 45600000 289.51 6.45776 -378.87 7.59711 395.539 91.2951 -460.086 448.289 -537.335 PRESSAVG: 45600000 11.1686 37.8027 -23.1033 37.8027 -27.9495 -49.2919 -23.1033 -49.2919 7.57776 GPRESSAVG: 45600000 11.4718 40.4486 -22.2231 38.2398 -28.6744 -50.5604 -24.1195 -49.3041 8.46759 TIMING: 45600000 CPU: 66923.3, 0.00966454/step Wall: 66923.3, 0.00966454/step, 11.8122 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45600000 1862.3624 10342.3279 6846.8911 89.5045 -81766.8083 736.8864 0.0000 0.0000 24417.2660 -37471.5699 310.2978 -61888.8359 -37294.4772 308.6419 16.7085 49.2380 350356.6605 -3.0677 -2.9117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45600000 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: 45600500 -217.172 -322.726 135.546 -322.726 82.794 -123.263 135.546 -123.263 161.213 GPRESSURE: 45600500 -326.298 -293.874 249.13 -287.22 159.891 -213.952 153.471 36.9676 196.103 PRESSAVG: 45600500 67.2217 36.0033 15.8131 36.0033 -48.803 -53.7679 15.8131 -53.7679 -6.97824 GPRESSAVG: 45600500 68.3194 35.2045 14.0825 35.7849 -47.8339 -55.6866 15.4318 -52.6668 -6.31393 TIMING: 45600500 CPU: 66928.1, 0.00968485/step Wall: 66928.1, 0.00968485/step, 11.8357 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45600500 1871.0761 10484.9048 6892.0588 89.2921 -81587.9895 622.5347 0.0000 0.0000 24408.4807 -37219.6424 310.1861 -61628.1231 -37042.3490 309.2442 8.9448 9.8985 349767.9003 3.8135 4.7239 LDB: ============= START OF LOAD BALANCING ============== 66934.1 LDB: ============== END OF LOAD BALANCING =============== 66934.1 LDB: =============== DONE WITH MIGRATION ================ 66934.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66934.5 LDB: Largest compute 100 load 0.044301 is 13.4% of average load 0.330092 LDB: Average compute 0.012471 is 3.8% of average load 0.330092 LDB: TIME 66934.5 LOAD: AVG 0.330092 MAX 0.355736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66934.5 LOAD: AVG 0.330092 MAX 0.355736 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66934.5 LOAD: AVG 0.330092 MAX 0.349113 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66934.5 LDB: =============== DONE WITH MIGRATION ================ 66934.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45601000 -158.317 -116.109 251.644 -116.109 -166.063 210.253 251.644 210.253 -548.281 GPRESSURE: 45601000 -153.595 -124.378 285.93 -124.565 -172.356 212.39 192.492 255.775 -405.52 PRESSAVG: 45601000 29.8729 -7.33277 37.0691 -7.33277 -72.498 -13.0995 37.0691 -13.0995 -10.5597 GPRESSAVG: 45601000 31.0203 -8.43852 36.4417 -8.64127 -74.289 -12.7744 37.6385 -14.0633 -12.0824 TIMING: 45601000 CPU: 66932.9, 0.00959898/step Wall: 66932.9, 0.00959898/step, 11.7294 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45601000 1920.3997 10512.3034 6884.2962 96.1565 -81643.8122 672.5462 0.0000 0.0000 24395.6810 -37162.4292 310.0235 -61558.1101 -36992.8306 309.6897 -290.8872 -243.8235 350614.2868 -17.7283 -18.4504 PRESSURE: 45601500 100.73 -75.9654 -268.482 -75.9654 344.483 400.629 -268.482 400.629 -525.555 GPRESSURE: 45601500 145.37 -135.961 -365.566 109.29 305.325 366.479 -307.126 299.634 -521.129 PRESSAVG: 45601500 4.89244 65.7152 -29.7989 65.7152 8.58451 -6.03568 -29.7989 -6.03568 26.646 GPRESSAVG: 45601500 4.08008 68.3717 -30.3556 64.8256 9.20728 -6.5364 -30.9214 -7.39319 25.127 TIMING: 45601500 CPU: 66937.7, 0.00959689/step Wall: 66937.7, 0.00959689/step, 11.7255 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45601500 1909.8434 10412.9862 6904.7581 89.1472 -81853.3735 799.8572 0.0000 0.0000 24425.9380 -37310.8435 310.4080 -61736.7814 -37134.5445 309.8331 -26.7808 -23.4781 349653.1829 13.3743 12.8048 PRESSURE: 45602000 148.262 206.749 -58.4586 206.749 -299.92 -211.492 -58.4586 -211.492 561.778 GPRESSURE: 45602000 146.264 356.857 -216.119 160.788 -168.994 -81.9007 -18.1949 -51.2419 505.303 PRESSAVG: 45602000 7.41739 6.08344 -97.9522 6.08344 -41.6634 8.31837 -97.9522 8.31837 -15.7171 GPRESSAVG: 45602000 7.97574 5.31855 -96.043 5.99931 -43.0272 8.1243 -98.1408 10.4975 -14.8463 TIMING: 45602000 CPU: 66942.5, 0.00957509/step Wall: 66942.5, 0.00957509/step, 11.6976 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45602000 1841.6258 10324.4279 6885.5955 93.1243 -81631.3246 802.3292 0.0000 0.0000 24452.3670 -37231.8550 310.7439 -61684.2220 -37049.9400 309.4960 136.7067 160.8576 350143.4200 -16.6544 -16.6326 PRESSURE: 45602500 454.615 -309.112 189.599 -309.112 -353.144 -356.997 189.599 -356.997 101.001 GPRESSURE: 45602500 378.512 -418.759 67.463 -161.466 -329.079 -397.137 50.5824 -361.031 161.285 PRESSAVG: 45602500 32.636 17.3907 -72.3455 17.3907 -25.4615 -58.1462 -72.3455 -58.1462 28.8078 GPRESSAVG: 45602500 33.0451 18.2817 -71.5696 18.6172 -27.0008 -56.4802 -72.3202 -59.1694 29.6644 TIMING: 45602500 CPU: 66947.3, 0.0096238/step Wall: 66947.3, 0.0096238/step, 11.7557 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45602500 1849.2967 10383.5049 6868.1576 99.3443 -81180.8143 556.1046 0.0000 0.0000 24402.5441 -37021.8621 310.1107 -61424.4062 -36847.3423 309.9587 67.4903 70.2392 350530.6830 11.9941 11.9029 LDB: ============= START OF LOAD BALANCING ============== 66949.5 LDB: ============== END OF LOAD BALANCING =============== 66949.5 LDB: =============== DONE WITH MIGRATION ================ 66949.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66949.9 LDB: Largest compute 2514 load 0.041707 is 12.7% of average load 0.329544 LDB: Average compute 0.012456 is 3.8% of average load 0.329544 LDB: TIME 66949.9 LOAD: AVG 0.329544 MAX 0.356674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66949.9 LOAD: AVG 0.329544 MAX 0.356674 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66949.9 LOAD: AVG 0.329544 MAX 0.348601 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66949.9 LDB: =============== DONE WITH MIGRATION ================ 66949.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45603000 -546.855 -25.9063 -62.8 -25.9063 55.83 46.5303 -62.8 46.5303 -252.578 GPRESSURE: 45603000 -566.719 153.237 -61.3339 -116.569 1.23392 -21.9266 -39.4425 195.027 -179.875 PRESSAVG: 45603000 -13.355 -39.7498 4.50322 -39.7498 37.8103 -26.2763 4.50322 -26.2763 21.3965 GPRESSAVG: 45603000 -12.5483 -40.2544 1.06504 -40.8994 39.241 -27.7494 6.28703 -23.5335 18.5882 TIMING: 45603000 CPU: 66952.1, 0.00964252/step Wall: 66952.1, 0.00964252/step, 11.7773 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45603000 1887.2258 10591.5110 6972.3937 86.7138 -81467.0600 680.0303 0.0000 0.0000 24219.0100 -37030.1754 307.7783 -61249.1854 -36851.2158 310.1164 -247.8675 -248.4533 351180.8229 15.2839 15.0937 PRESSURE: 45603500 -567.396 -153.829 9.23386 -153.829 -187.662 -180.757 9.23386 -180.757 51.851 GPRESSURE: 45603500 -442.784 -68.574 68.2231 -95.8115 -235.902 -111.776 297.033 -222.715 46.7847 PRESSAVG: 45603500 36.638 13.2805 -0.364186 13.2805 1.42195 -1.68923 -0.364186 -1.68923 -18.2849 GPRESSAVG: 45603500 35.9313 9.73293 0.0788962 16.9057 0.212063 -0.990353 0.0171513 -2.81546 -18.0967 TIMING: 45603500 CPU: 66957, 0.00967892/step Wall: 66957, 0.00967892/step, 11.8204 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45603500 1922.5369 10409.1220 6924.0404 100.2351 -81309.1703 498.5128 0.0000 0.0000 24584.3216 -36870.4016 312.4208 -61454.7232 -36692.3111 311.6336 -234.4022 -210.6340 349772.0211 6.5917 6.0156 PRESSURE: 45604000 778.783 -189.488 -197.9 -189.488 215.015 327.677 -197.9 327.677 -579.53 GPRESSURE: 45604000 551.378 61.1291 -201.011 -99.0707 237.112 237.499 -273.883 360.539 -318.71 PRESSAVG: 45604000 41.5712 64.4847 -31.236 64.4847 12.0095 57.6841 -31.236 57.6841 -9.58549 GPRESSAVG: 45604000 40.9257 67.5365 -32.2532 64.5403 11.9683 57.6821 -30.81 58.0867 -10.1516 TIMING: 45604000 CPU: 66961.8, 0.00966848/step Wall: 66961.8, 0.00966848/step, 11.8063 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45604000 1918.4293 10519.6592 6895.1863 91.0542 -81190.9756 572.1954 0.0000 0.0000 24398.3861 -36796.0650 310.0579 -61194.4511 -36616.0244 311.9018 138.0894 156.5936 348848.5888 14.6651 14.2474 LDB: ============= START OF LOAD BALANCING ============== 66965 LDB: ============== END OF LOAD BALANCING =============== 66965 LDB: =============== DONE WITH MIGRATION ================ 66965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66965.4 LDB: Largest compute 2523 load 0.042593 is 12.8% of average load 0.332313 LDB: Average compute 0.012495 is 3.8% of average load 0.332313 LDB: TIME 66965.4 LOAD: AVG 0.332313 MAX 0.361206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66965.4 LOAD: AVG 0.332313 MAX 0.361206 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66965.4 LOAD: AVG 0.332313 MAX 0.351697 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66965.4 LDB: =============== DONE WITH MIGRATION ================ 66965.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45604500 75.2003 304.425 -143.897 304.425 -496.563 132.761 -143.897 132.761 -72.1718 GPRESSURE: 45604500 136.191 227.259 -123.454 438.496 -480.448 -82.0311 166.506 249.161 -19.9955 PRESSAVG: 45604500 37.2096 53.0816 -3.46133 53.0816 18.0975 8.06789 -3.46133 8.06789 34.2661 GPRESSAVG: 45604500 37.6746 52.517 -4.17037 52.1065 19.9794 6.86614 -5.24796 8.88408 33.7861 TIMING: 45604500 CPU: 66966.6, 0.00967893/step Wall: 66966.6, 0.00967893/step, 11.8177 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45604500 1876.1759 10680.4986 6875.6197 89.3462 -81277.2214 404.1146 0.0000 0.0000 24500.2990 -36851.1675 311.3530 -61351.4665 -36668.2920 311.1974 -164.5116 -121.4175 350006.1340 29.8577 30.4800 PRESSURE: 45605000 63.9666 -93.4847 260.009 -93.4847 -186.58 -53.7712 260.009 -53.7712 329.215 GPRESSURE: 45605000 143.929 -85.8241 -17.5056 -177.595 -330.856 -131.47 325.428 -157.92 402.032 PRESSAVG: 45605000 -0.0957566 5.93381 -57.6144 5.93381 27.7202 -23.7082 -57.6144 -23.7082 20.3789 GPRESSAVG: 45605000 1.68106 6.41756 -54.9873 7.81971 25.8316 -22.71 -59.6006 -20.825 20.706 TIMING: 45605000 CPU: 66971.4, 0.00957451/step Wall: 66971.4, 0.00957451/step, 11.6889 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45605000 1937.3767 10448.9492 6931.1239 78.1821 -81094.4432 417.7156 0.0000 0.0000 24261.4322 -37019.6634 308.3174 -61281.0956 -36839.4811 311.2163 68.8673 71.7015 350151.8823 16.0011 16.0729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45605000 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: 45605500 214.909 7.44522 -13.5777 7.44522 -389.073 -258.697 -13.5777 -258.697 443.092 GPRESSURE: 45605500 209.174 -10.8499 -152.726 60.9365 -276.69 -206.441 231.562 -211.855 408.815 PRESSAVG: 45605500 -32.1569 109.258 9.99659 109.258 41.0084 -38.8604 9.99659 -38.8604 -13.5675 GPRESSAVG: 45605500 -31.7957 109.993 8.82627 107.197 42.0326 -37.5975 11.5295 -41.0341 -14.9751 TIMING: 45605500 CPU: 66976.3, 0.009658/step Wall: 66976.3, 0.00965801/step, 11.7895 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45605500 1918.9859 10461.9197 6884.2422 85.6301 -81374.0481 666.2782 0.0000 0.0000 24385.3268 -36971.6652 309.8919 -61356.9920 -36803.9889 309.3080 89.6425 113.7663 351643.0015 -1.5720 -1.5794 LDB: ============= START OF LOAD BALANCING ============== 66980.4 LDB: ============== END OF LOAD BALANCING =============== 66980.4 LDB: =============== DONE WITH MIGRATION ================ 66980.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66980.7 LDB: Largest compute 95 load 0.044395 is 13.5% of average load 0.329467 LDB: Average compute 0.012461 is 3.8% of average load 0.329467 LDB: TIME 66980.7 LOAD: AVG 0.329467 MAX 0.359328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66980.8 LOAD: AVG 0.329467 MAX 0.359328 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66980.8 LOAD: AVG 0.329467 MAX 0.349059 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66980.8 LDB: =============== DONE WITH MIGRATION ================ 66980.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45606000 177.733 106.088 1.66621 106.088 -1.80178 154.918 1.66621 154.918 212.232 GPRESSURE: 45606000 160.817 108.539 -131.185 -55.1266 62.3959 218.915 -2.12226 26.9845 266.485 PRESSAVG: 45606000 -73.9056 101.903 11.9075 101.903 97.968 -11.9762 11.9075 -11.9762 -10.7505 GPRESSAVG: 45606000 -74.0527 103.481 16.1327 103.113 96.7788 -11.5906 10.9366 -11.2153 -11.3982 TIMING: 45606000 CPU: 66981.1, 0.0096461/step Wall: 66981.1, 0.0096461/step, 11.7736 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45606000 1827.0686 10521.9959 6925.3427 94.1721 -81771.1806 817.8738 0.0000 0.0000 24616.2002 -36968.5273 312.8259 -61584.7275 -36793.0260 310.8035 129.3877 163.2326 350025.5709 4.4373 3.7760 PRESSURE: 45606500 470.239 141.415 297.716 141.415 246.452 -117.974 297.716 -117.974 665.07 GPRESSURE: 45606500 453.538 42.835 217.138 150.684 330.534 -382.389 269.167 -169.218 742.278 PRESSAVG: 45606500 7.21318 5.57074 -29.1467 5.57074 -5.52034 65.6863 -29.1467 65.6863 20.456 GPRESSAVG: 45606500 8.18278 4.68963 -31.5806 7.00147 -5.31699 65.374 -29.7896 66.2875 21.6776 TIMING: 45606500 CPU: 66985.9, 0.00959258/step Wall: 66985.9, 0.00959258/step, 11.7069 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45606500 1913.8992 10311.7464 6913.3785 87.4719 -81565.9947 557.7946 0.0000 0.0000 24732.1429 -37049.5613 314.2993 -61781.7041 -36872.4782 311.0875 460.5867 508.7834 350250.5312 7.3829 8.1811 PRESSURE: 45607000 -476.625 -110.541 -187.074 -110.541 -124.404 -81.6794 -187.074 -81.6794 -331.307 GPRESSURE: 45607000 -310.42 -223.359 -124.69 95.1213 -98.7549 -146.106 -53.3249 -51.4411 -375.988 PRESSAVG: 45607000 -56.1929 15.5241 -9.35715 15.5241 65.3417 9.1246 -9.35715 9.1246 40.2715 GPRESSAVG: 45607000 -57.2598 16.4315 -11.0193 16.1268 64.4153 8.38974 -7.99153 8.68745 39.4378 TIMING: 45607000 CPU: 66990.7, 0.00962255/step Wall: 66990.7, 0.00962255/step, 11.7422 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45607000 1903.5004 10448.2176 6919.1336 91.7594 -81412.9682 530.5338 0.0000 0.0000 24351.8046 -37168.0188 309.4659 -61519.8235 -36992.3789 310.6256 -310.7785 -261.7210 348670.8673 16.4734 15.5311 LDB: ============= START OF LOAD BALANCING ============== 66995.7 LDB: ============== END OF LOAD BALANCING =============== 66995.7 LDB: =============== DONE WITH MIGRATION ================ 66995.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66996.1 LDB: Largest compute 100 load 0.042984 is 13.0% of average load 0.329725 LDB: Average compute 0.012459 is 3.8% of average load 0.329725 LDB: TIME 66996.1 LOAD: AVG 0.329725 MAX 0.369106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 66996.1 LOAD: AVG 0.329725 MAX 0.369106 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 66996.1 LOAD: AVG 0.329725 MAX 0.346803 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 66996.1 LDB: =============== DONE WITH MIGRATION ================ 66996.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45607500 330.884 -141.509 121.774 -141.509 -408.425 133.998 121.774 133.998 292.236 GPRESSURE: 45607500 425.473 -168.529 86.4913 -98.7926 -407.213 18.4495 79.5144 71.3637 248.319 PRESSAVG: 45607500 28.782 -33.3037 -13.97 -33.3037 33.2794 50.0847 -13.97 50.0847 -13.6322 GPRESSAVG: 45607500 27.4473 -34.68 -13.0526 -33.1669 34.2681 49.3214 -16.2019 51.7459 -13.3833 TIMING: 45607500 CPU: 66995.5, 0.00963363/step Wall: 66995.5, 0.00963362/step, 11.7544 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45607500 1900.3736 10319.1905 6945.9295 76.6026 -81479.4110 573.8367 0.0000 0.0000 24391.3853 -37272.0928 309.9689 -61663.4781 -37095.7941 309.7111 71.5649 88.8596 349611.2822 16.1431 16.1107 PRESSURE: 45608000 -210.713 339.641 79.3366 339.641 -187.603 -126.393 79.3366 -126.393 -598.652 GPRESSURE: 45608000 -436.508 294.792 17.0816 332.389 -43.0354 -21.2611 -16.1676 42.7101 -448.441 PRESSAVG: 45608000 -9.32829 -8.68425 36.7336 -8.68425 3.05392 -33.3965 36.7336 -33.3965 -34.01 GPRESSAVG: 45608000 -9.27771 -8.80553 37.1398 -8.51406 2.42014 -34.9195 37.1263 -34.5656 -35.0553 TIMING: 45608000 CPU: 67000.3, 0.00957647/step Wall: 67000.3, 0.00957647/step, 11.6833 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45608000 1861.0375 10421.1729 6916.0557 91.1467 -81167.6618 451.9747 0.0000 0.0000 24259.1269 -37167.1475 308.2881 -61426.2743 -36987.2790 309.2647 -332.3228 -309.3282 351081.7530 -13.4281 -13.9710 PRESSURE: 45608500 -184.359 112.687 114.309 112.687 -77.8941 -170.547 114.309 -170.547 -118.25 GPRESSURE: 45608500 -159.302 119.956 196.749 125.61 16.313 -29.4139 243.067 -170.872 -214.703 PRESSAVG: 45608500 -40.2812 -49.3258 17.7394 -49.3258 15.5577 -36.5729 17.7394 -36.5729 37.3685 GPRESSAVG: 45608500 -39.3202 -47.6877 18.6856 -48.5966 14.8762 -36.3104 14.2279 -39.4476 35.7759 TIMING: 45608500 CPU: 67005, 0.00952175/step Wall: 67005, 0.00952175/step, 11.6152 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45608500 1874.0755 10373.5171 6931.9747 98.6171 -81694.3997 762.7580 0.0000 0.0000 24381.3788 -37272.0784 309.8417 -61653.4572 -37074.8823 309.9653 -126.8343 -119.2309 348277.3591 4.2150 3.7773 LDB: ============= START OF LOAD BALANCING ============== 67011.1 LDB: ============== END OF LOAD BALANCING =============== 67011.1 LDB: =============== DONE WITH MIGRATION ================ 67011.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67011.5 LDB: Largest compute 95 load 0.044163 is 13.3% of average load 0.331190 LDB: Average compute 0.012502 is 3.8% of average load 0.331190 LDB: TIME 67011.5 LOAD: AVG 0.33119 MAX 0.351518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67011.5 LOAD: AVG 0.33119 MAX 0.351518 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67011.5 LOAD: AVG 0.33119 MAX 0.350853 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67011.5 LDB: =============== DONE WITH MIGRATION ================ 67011.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45609000 79.0454 -48.6295 -78.292 -48.6295 223.036 -3.80821 -78.292 -3.80821 -98.3902 GPRESSURE: 45609000 10.6275 -156.808 -56.4774 108.689 250.805 26.9848 58.8553 163.169 -82.7327 PRESSAVG: 45609000 -25.1679 14.156 58.5258 14.156 -5.92082 50.8061 58.5258 50.8061 -27.3085 GPRESSAVG: 45609000 -23.9753 16.956 57.5041 13.2026 -5.9697 50.9243 60.5537 53.3563 -26.3665 TIMING: 45609000 CPU: 67009.9, 0.00964389/step Wall: 67009.9, 0.00964389/step, 11.7629 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45609000 1900.8882 10417.1579 6930.2380 76.5291 -81673.2664 631.4682 0.0000 0.0000 24362.8456 -37354.1393 309.6062 -61716.9849 -37173.3552 309.7289 67.8969 59.5665 349313.6094 -19.4657 -18.7705 PRESSURE: 45609500 -305.953 184.682 347.288 184.682 72.6613 -120.094 347.288 -120.094 316.833 GPRESSURE: 45609500 -219.436 127.832 252.415 274.49 279.109 -93.3468 363.799 -61.2054 123.028 PRESSAVG: 45609500 33.882 21.0756 -13.9392 21.0756 -20.7293 -19.5738 -13.9392 -19.5738 -19.4789 GPRESSAVG: 45609500 33.496 21.3692 -14.0869 21.6097 -20.0121 -19.654 -13.6576 -23.1225 -21.2805 TIMING: 45609500 CPU: 67014.7, 0.00958062/step Wall: 67014.7, 0.00958062/step, 11.6844 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45609500 1950.3760 10321.7589 6909.8262 90.9173 -81959.1601 898.3365 0.0000 0.0000 24413.7204 -37374.2248 310.2527 -61787.9452 -37191.7389 309.4012 27.8473 60.9004 349406.0417 -2.1087 -2.5989 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 -865.517 -146.447 272.204 -146.447 -476.559 -176.045 272.204 -176.045 -186.886 GPRESSURE: 45610000 -798.823 -30.1363 141.228 -162.732 -457.994 -319.166 196.868 -63.6005 -229.684 PRESSAVG: 45610000 89.2729 -6.51213 19.6926 -6.51213 -69.0083 -7.07429 19.6926 -7.07429 4.49737 GPRESSAVG: 45610000 86.402 -6.23182 19.4056 -7.83366 -69.2036 -5.35753 22.5031 -8.03442 4.69195 TIMING: 45610000 CPU: 67019.5, 0.00971048/step Wall: 67019.5, 0.00971048/step, 11.8414 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45610000 1963.0795 10468.4500 6904.6492 85.1272 -81531.0154 592.0142 0.0000 0.0000 24294.7766 -37222.9187 308.7412 -61517.6953 -37043.0291 310.4067 -509.6541 -495.5005 350021.7758 8.2540 7.2968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45610000 PRESSURE: 45610500 167.761 -358.569 142.22 -358.569 -382.267 218.544 142.22 218.544 -244.68 GPRESSURE: 45610500 297.909 -427.622 17.8342 -238.34 -308.773 245.863 267.409 -62.9581 -358.158 PRESSAVG: 45610500 20.2064 -2.19382 -5.62763 -2.19382 15.4071 17.8907 -5.62763 17.8907 -26.4575 GPRESSAVG: 45610500 20.1116 -0.396294 -5.21004 -2.30361 14.8249 16.7821 -5.55936 17.8379 -27.3078 TIMING: 45610500 CPU: 67024.3, 0.00960677/step Wall: 67024.3, 0.00960677/step, 11.7136 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45610500 1907.4147 10516.6432 6874.1958 79.4675 -81576.6826 576.3825 0.0000 0.0000 24658.9691 -36963.6097 313.3694 -61622.5788 -36789.1608 310.2482 -153.0616 -123.0076 350062.8446 3.0520 2.5429 LDB: ============= START OF LOAD BALANCING ============== 67026.5 LDB: ============== END OF LOAD BALANCING =============== 67026.5 LDB: =============== DONE WITH MIGRATION ================ 67026.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67026.9 LDB: Largest compute 95 load 0.044151 is 13.4% of average load 0.329229 LDB: Average compute 0.012438 is 3.8% of average load 0.329229 LDB: TIME 67026.9 LOAD: AVG 0.329229 MAX 0.355127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67026.9 LOAD: AVG 0.329229 MAX 0.355127 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67026.9 LOAD: AVG 0.329229 MAX 0.348248 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67026.9 LDB: =============== DONE WITH MIGRATION ================ 67026.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45611000 208.519 251.217 -23.6075 251.217 397.313 -154.284 -23.6075 -154.284 -12.9303 GPRESSURE: 45611000 366.007 132.626 -180.248 355.442 271.196 -51.5322 313.052 -312.807 -30.0979 PRESSAVG: 45611000 10.5467 -22.9343 -6.38407 -22.9343 5.86649 18.4468 -6.38407 18.4468 -35.5892 GPRESSAVG: 45611000 10.4179 -24.9396 -7.17824 -20.3645 6.65143 19.3036 -5.458 16.6096 -36.9032 TIMING: 45611000 CPU: 67029.2, 0.00968766/step Wall: 67029.2, 0.00968766/step, 11.8109 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45611000 1894.8891 10449.7064 6905.0471 74.2174 -81245.6093 594.5843 0.0000 0.0000 24530.7152 -36796.4498 311.7395 -61327.1650 -36618.0701 311.1617 197.6340 202.3681 349920.3770 -6.3920 -6.6113 PRESSURE: 45611500 -152.625 -174.002 -105.915 -174.002 424.133 19.9471 -105.915 19.9471 -413.214 GPRESSURE: 45611500 -156.125 -247.361 -217.194 -339.331 399.647 28.3153 -102.683 192.356 -272.979 PRESSAVG: 45611500 -9.90557 -76.9836 36.0824 -76.9836 35.5763 23.5085 36.0824 23.5085 -8.8961 GPRESSAVG: 45611500 -10.9434 -77.0038 36.4587 -76.6038 35.9494 24.5105 33.7856 23.8362 -8.57058 TIMING: 45611500 CPU: 67034, 0.00962128/step Wall: 67034, 0.00962128/step, 11.7286 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45611500 1872.9635 10449.7298 6969.8389 96.6436 -81337.2492 547.6831 0.0000 0.0000 24442.8494 -36957.5409 310.6229 -61400.3903 -36776.3847 310.8679 -47.2355 -9.8191 349467.5994 5.5915 5.4785 PRESSURE: 45612000 292.163 -28.6823 58.2985 -28.6823 -72.4621 161.779 58.2985 161.779 -45.331 GPRESSURE: 45612000 320.356 -110.322 -82.3483 -149.68 -80.2755 231.386 -59.9653 -11.9165 -85.2302 PRESSAVG: 45612000 -18.1395 50.4976 -11.8544 50.4976 30.0621 -0.665919 -11.8544 -0.665919 -10.8139 GPRESSAVG: 45612000 -19.2194 52.1195 -11.005 49.2015 29.5616 -1.08669 -12.4853 -2.1664 -11.924 TIMING: 45612000 CPU: 67038.8, 0.00968951/step Wall: 67038.8, 0.00968951/step, 11.8104 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45612000 1935.4901 10451.1308 6901.6197 97.4509 -81364.8099 723.3288 0.0000 0.0000 24464.1652 -36791.6244 310.8938 -61255.7896 -36617.1933 311.3934 58.1232 51.6168 350972.1255 0.3696 -0.5273 LDB: ============= START OF LOAD BALANCING ============== 67042 LDB: ============== END OF LOAD BALANCING =============== 67042 LDB: =============== DONE WITH MIGRATION ================ 67042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67042.3 LDB: Largest compute 95 load 0.042624 is 12.9% of average load 0.329289 LDB: Average compute 0.012457 is 3.8% of average load 0.329289 LDB: TIME 67042.4 LOAD: AVG 0.329289 MAX 0.351747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67042.4 LOAD: AVG 0.329289 MAX 0.351747 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67042.4 LOAD: AVG 0.329289 MAX 0.348223 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67042.4 LDB: =============== DONE WITH MIGRATION ================ 67042.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45612500 21.0208 194.512 -36.502 194.512 -485.314 315.485 -36.502 315.485 -155.432 GPRESSURE: 45612500 -38.6303 250.786 -57.837 -15.6062 -323.744 327.624 -74.6842 135.726 -197.934 PRESSAVG: 45612500 8.05015 -4.56865 -13.8025 -4.56865 -53.5602 -3.47571 -13.8025 -3.47571 2.42049 GPRESSAVG: 45612500 4.99318 -3.96219 -15.3738 -0.346336 -52.2204 -5.74979 -13.947 -3.88721 2.67353 TIMING: 45612500 CPU: 67043.7, 0.00969001/step Wall: 67043.7, 0.00969001/step, 11.8097 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45612500 1920.2066 10556.6241 6940.7131 86.5698 -81282.4359 570.9963 0.0000 0.0000 24336.9972 -36870.3287 309.2777 -61207.3259 -36693.2525 311.6219 -206.5751 -186.7693 349743.7546 -14.3632 -14.8512 PRESSURE: 45613000 -349.787 304.487 69.158 304.487 -111.884 -342.615 69.158 -342.615 230.458 GPRESSURE: 45613000 -247.127 240.871 69.735 348.045 42.9694 -304.754 -1.36674 -287.725 48.939 PRESSAVG: 45613000 -32.8207 8.26476 -15.2777 8.26476 24.9117 15.6962 -15.2777 15.6962 -2.79898 GPRESSAVG: 45613000 -31.8225 6.73971 -14.4906 8.72605 25.6003 18.8776 -15.9097 17.5545 -3.04273 TIMING: 45613000 CPU: 67048.5, 0.00969615/step Wall: 67048.5, 0.00969615/step, 11.8158 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45613000 1919.6846 10502.0877 6873.2779 97.6393 -81585.8945 616.3285 0.0000 0.0000 24184.3877 -37392.4888 307.3383 -61576.8765 -37219.0548 309.7219 -77.0710 -51.7396 350701.5885 -3.5693 -3.0883 PRESSURE: 45613500 -450.411 -93.5681 -265.716 -93.5681 392.325 -152.269 -265.716 -152.269 -163.69 GPRESSURE: 45613500 -345.302 9.05979 -272.613 -96.2983 291.931 -92.238 -109.329 9.8912 -135.665 PRESSAVG: 45613500 -40.3364 -25.4661 -21.5249 -25.4661 20.709 57.1921 -21.5249 57.1921 12.6261 GPRESSAVG: 45613500 -40.0568 -23.009 -20.1854 -26.2905 17.9398 57.8016 -21.907 59.6274 12.9362 TIMING: 45613500 CPU: 67053.3, 0.00959975/step Wall: 67053.3, 0.00959975/step, 11.697 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45613500 1899.7264 10431.9635 6862.8712 72.4969 -81538.7922 546.8026 0.0000 0.0000 24563.9448 -37160.9868 312.1618 -61724.9315 -36975.6244 310.1930 -73.9255 -63.0117 348714.5396 -2.3338 -3.0602 LDB: ============= START OF LOAD BALANCING ============== 67057.4 LDB: ============== END OF LOAD BALANCING =============== 67057.4 LDB: =============== DONE WITH MIGRATION ================ 67057.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67057.8 LDB: Largest compute 95 load 0.043317 is 13.1% of average load 0.330825 LDB: Average compute 0.012497 is 3.8% of average load 0.330825 LDB: TIME 67057.8 LOAD: AVG 0.330825 MAX 0.360858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67057.8 LOAD: AVG 0.330825 MAX 0.360858 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67057.8 LOAD: AVG 0.330825 MAX 0.349298 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67057.8 LDB: =============== DONE WITH MIGRATION ================ 67057.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45614000 -194.475 274.098 28.9997 274.098 -387.226 -338.576 28.9997 -338.576 -150.678 GPRESSURE: 45614000 -186.443 371.209 143.203 264.713 -281.358 -335.813 34.1891 -395.082 -131.676 PRESSAVG: 45614000 42.7657 3.67718 -17.3188 3.67718 -24.2969 -21.2394 -17.3188 -21.2394 8.72267 GPRESSAVG: 45614000 42.9745 2.74272 -17.7785 4.62666 -24.6788 -21.3901 -16.849 -22.948 9.57272 TIMING: 45614000 CPU: 67058.2, 0.00968187/step Wall: 67058.2, 0.00968188/step, 11.7958 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45614000 1953.9472 10404.9261 6931.2077 99.2923 -81687.2737 641.2509 0.0000 0.0000 24366.3652 -37290.2843 309.6509 -61656.6495 -37106.8475 309.6769 -244.1262 -199.8257 349300.5478 9.0638 9.2895 PRESSURE: 45614500 361.296 -61.5748 -59.6726 -61.5748 -195.707 123.207 -59.6726 123.207 49.5298 GPRESSURE: 45614500 319.116 -84.5261 0.321477 -3.97764 -167.128 207.971 12.6881 238.766 66.6798 PRESSAVG: 45614500 -22.2299 34.7454 8.2943 34.7454 -34.8683 36.2079 8.2943 36.2079 14.6304 GPRESSAVG: 45614500 -20.8543 34.2555 8.14864 34.7334 -35.9761 34.9324 7.52282 37.6001 13.4411 TIMING: 45614500 CPU: 67062.9, 0.00954537/step Wall: 67062.9, 0.00954537/step, 11.6281 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45614500 1925.7962 10445.5823 6880.3254 98.1825 -81263.8925 378.8958 0.0000 0.0000 24238.7965 -37296.3139 308.0298 -61535.1104 -37114.1763 309.1117 71.7063 72.8892 352034.9171 -14.1559 -14.4631 PRESSURE: 45615000 24.2206 42.4735 -59.8677 42.4735 -0.083464 72.859 -59.8677 72.859 -128.431 GPRESSURE: 45615000 -77.1903 19.0104 -137.765 -17.6985 115.255 220.084 -40.7036 145.234 -103.78 PRESSAVG: 45615000 -28.9854 29.6981 -57.3259 29.6981 10.2359 -16.8254 -57.3259 -16.8254 -30.9594 GPRESSAVG: 45615000 -29.2371 31.0957 -57.3617 29.6925 9.6404 -16.108 -57.655 -17.8895 -32.9347 TIMING: 45615000 CPU: 67067.7, 0.00960749/step Wall: 67067.7, 0.00960749/step, 11.7025 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45615000 1939.4895 10459.0472 6874.3927 93.5866 -81663.0694 667.1534 0.0000 0.0000 24399.6681 -37229.7320 310.0742 -61629.4000 -37045.2874 309.3675 -34.7647 -21.9053 349998.4780 -16.5697 -17.5105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45615000 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 LDB: ============= START OF LOAD BALANCING ============== 67072.8 LDB: ============== END OF LOAD BALANCING =============== 67072.8 LDB: =============== DONE WITH MIGRATION ================ 67072.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67073.2 LDB: Largest compute 95 load 0.042929 is 13.0% of average load 0.330458 LDB: Average compute 0.012470 is 3.8% of average load 0.330458 LDB: TIME 67073.2 LOAD: AVG 0.330458 MAX 0.357546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67073.2 LOAD: AVG 0.330458 MAX 0.357546 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67073.2 LOAD: AVG 0.330458 MAX 0.35006 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67073.2 LDB: =============== DONE WITH MIGRATION ================ 67073.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45615500 -252.774 202.098 223.949 202.098 295.779 -89.0127 223.949 -89.0127 68.8988 GPRESSURE: 45615500 -133.681 431.159 188.137 161.487 187.84 -64.928 334.4 11.7336 145.808 PRESSAVG: 45615500 -29.3716 57.1101 5.19824 57.1101 31.4961 -4.77837 5.19824 -4.77837 10.3326 GPRESSAVG: 45615500 -28.4755 59.1762 5.69926 54.984 31.3596 -4.34513 5.89866 -3.18355 10.5824 TIMING: 45615500 CPU: 67072.5, 0.00957244/step Wall: 67072.5, 0.00957244/step, 11.6584 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45615500 1916.5307 10437.3155 6857.3234 79.3116 -81347.0371 525.2157 0.0000 0.0000 24472.4231 -37058.9171 310.9987 -61531.3402 -36883.1777 310.0500 37.3014 66.6558 349583.6908 4.1524 4.4888 PRESSURE: 45616000 -13.1409 4.53581 15.236 4.53581 62.851 41.9801 15.236 41.9801 -47.7019 GPRESSURE: 45616000 13.591 -97.6527 66.5105 3.95712 64.9953 -16.3242 102.884 64.4354 -54.2168 PRESSAVG: 45616000 -51.7029 48.3563 -15.1824 48.3563 28.6736 -33.4651 -15.1824 -33.4651 -25.2122 GPRESSAVG: 45616000 -51.5624 48.5788 -15.1747 49.6732 28.8975 -33.7361 -14.9887 -34.0968 -26.3076 TIMING: 45616000 CPU: 67077.3, 0.00955311/step Wall: 67077.3, 0.00955311/step, 11.6336 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45616000 1886.3297 10352.5014 6867.3232 101.0466 -81400.3947 722.5701 0.0000 0.0000 24429.6928 -37040.9309 310.4557 -61470.6237 -36868.7398 310.0612 0.6694 8.1232 349564.0038 -16.0805 -16.3242 PRESSURE: 45616500 289.53 -1.85753 297.524 -1.85753 292.458 -207.604 297.524 -207.604 11.6382 GPRESSURE: 45616500 325.214 -51.4514 282.334 152.305 115.797 -184.672 171.445 -114.602 168.327 PRESSAVG: 45616500 0.973201 16.8015 56.8899 16.8015 -42.263 43.326 56.8899 43.326 -49.7605 GPRESSAVG: 45616500 0.852447 17.1553 56.6856 15.5752 -43.2912 44.2464 57.8763 41.0469 -48.2028 TIMING: 45616500 CPU: 67082.1, 0.00958097/step Wall: 67082.1, 0.00958097/step, 11.6662 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45616500 1944.1587 10329.8591 6881.4987 92.0858 -81713.9906 798.0777 0.0000 0.0000 24483.5881 -37184.7225 311.1406 -61668.3106 -37003.8029 309.9745 197.8754 203.1130 350072.7637 -30.3501 -30.2139 LDB: ============= START OF LOAD BALANCING ============== 67088.1 LDB: ============== END OF LOAD BALANCING =============== 67088.1 LDB: =============== DONE WITH MIGRATION ================ 67088.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67088.5 LDB: Largest compute 77 load 0.042855 is 13.0% of average load 0.330722 LDB: Average compute 0.012495 is 3.8% of average load 0.330722 LDB: TIME 67088.5 LOAD: AVG 0.330722 MAX 0.355559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67088.5 LOAD: AVG 0.330722 MAX 0.355559 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67088.5 LOAD: AVG 0.330722 MAX 0.349132 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67088.5 LDB: =============== DONE WITH MIGRATION ================ 67088.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45617000 -416.993 -89.2558 262.883 -89.2558 123.499 41.4481 262.883 41.4481 -501.731 GPRESSURE: 45617000 -439.037 31.8559 377.596 67.521 185.848 -106.686 132.591 -15.4866 -419.876 PRESSAVG: 45617000 9.93312 19.1287 -42.5197 19.1287 -23.8613 -5.96524 -42.5197 -5.96524 27.158 GPRESSAVG: 45617000 11.8456 18.348 -41.3844 18.5008 -25.6461 -7.24794 -41.6895 -5.63912 27.1082 TIMING: 45617000 CPU: 67086.9, 0.00966995/step Wall: 67086.9, 0.00966995/step, 11.7732 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45617000 1916.7516 10507.1058 6939.9460 91.0186 -81494.4962 557.4695 0.0000 0.0000 24191.9797 -37290.2251 307.4348 -61482.2048 -37108.9313 309.3421 -265.0749 -224.3548 350085.6291 4.4099 4.4359 PRESSURE: 45617500 195.407 -392.639 -379.127 -392.639 29.5504 -10.4896 -379.127 -10.4896 53.7754 GPRESSURE: 45617500 185.409 -402.328 -257.635 -316.51 66.5382 8.74039 -296.469 126.319 44.4869 PRESSAVG: 45617500 -2.44906 -10.9716 47.4763 -10.9716 7.77 19.4147 47.4763 19.4147 12.576 GPRESSAVG: 45617500 -2.38974 -11.3603 47.5677 -7.79416 7.73698 21.1311 45.7058 20.3022 10.2266 TIMING: 45617500 CPU: 67091.7, 0.00959349/step Wall: 67091.7, 0.00959349/step, 11.6787 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45617500 1908.4457 10439.9656 6933.6427 84.0172 -81402.3420 478.0806 0.0000 0.0000 24239.6660 -37318.5241 308.0408 -61558.1902 -37148.3147 308.2234 92.9110 98.8112 349425.1500 5.9656 5.1913 PRESSURE: 45618000 -189.839 135.03 -28.4584 135.03 -336.465 202.545 -28.4584 202.545 -760.252 GPRESSURE: 45618000 -221.228 208.639 78.8434 121.717 -396.679 338.907 189.176 151.917 -677.191 PRESSAVG: 45618000 -62.4549 22.4243 6.69049 22.4243 -16.0817 -14.5208 6.69049 -14.5208 -14.5564 GPRESSAVG: 45618000 -62.5308 21.6086 6.86161 20.8467 -17.0832 -12.938 8.30213 -16.912 -13.7242 TIMING: 45618000 CPU: 67096.5, 0.00964508/step Wall: 67096.5, 0.00964508/step, 11.7402 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45618000 1950.6702 10525.5497 6919.0924 89.4637 -81330.7413 507.9042 0.0000 0.0000 24346.1039 -36991.9573 309.3935 -61338.0612 -36814.6553 309.8588 -428.8520 -431.6995 350567.0462 -31.0310 -31.1127 PRESSURE: 45618500 -156.822 -32.1259 193.255 -32.1259 305.872 250.378 193.255 250.378 -272.04 GPRESSURE: 45618500 -124.942 118.777 73.1641 17.3164 282.092 132.462 192.361 94.0927 -238.447 PRESSAVG: 45618500 -23.6717 64.5963 55.8916 64.5963 40.1442 -29.632 55.8916 -29.632 29.9308 GPRESSAVG: 45618500 -25.0338 65.6461 55.0438 66.0762 40.5358 -31.5964 55.9989 -28.0687 29.2981 TIMING: 45618500 CPU: 67101.4, 0.00964916/step Wall: 67101.4, 0.00964916/step, 11.7438 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45618500 1916.0152 10418.9497 6911.6560 95.9436 -81722.4657 867.6233 0.0000 0.0000 24560.4178 -36951.8599 312.1170 -61512.2777 -36767.7702 311.0611 -40.9967 -27.0989 350713.7418 15.4678 14.9334 LDB: ============= START OF LOAD BALANCING ============== 67103.5 LDB: ============== END OF LOAD BALANCING =============== 67103.5 LDB: =============== DONE WITH MIGRATION ================ 67103.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67103.9 LDB: Largest compute 2808 load 0.043640 is 13.2% of average load 0.329878 LDB: Average compute 0.012433 is 3.8% of average load 0.329878 LDB: TIME 67103.9 LOAD: AVG 0.329878 MAX 0.357428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67103.9 LOAD: AVG 0.329878 MAX 0.357428 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67103.9 LOAD: AVG 0.329878 MAX 0.349423 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67104 LDB: =============== DONE WITH MIGRATION ================ 67104 Info: useSync: 1 useProxySync: 0 PRESSURE: 45619000 -149.463 -213.725 -48.9903 -213.725 57.3054 -95.0613 -48.9903 -95.0613 -448.908 GPRESSURE: 45619000 -48.2427 -329.274 -17.7269 -78.4136 -102.656 -231.421 -91.17 -145.819 -251.309 PRESSAVG: 45619000 -29.3465 19.1139 3.09021 19.1139 -26.9716 21.1067 3.09021 21.1067 -4.88012 GPRESSAVG: 45619000 -27.9864 21.5833 1.99064 20.0138 -27.8999 22.6115 4.08065 23.266 -5.46175 TIMING: 45619000 CPU: 67106.2, 0.00970588/step Wall: 67106.2, 0.00970588/step, 11.8115 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45619000 1920.9599 10413.6487 6908.9335 95.6336 -81513.1736 677.8263 0.0000 0.0000 24338.7309 -37157.4407 309.2998 -61496.1716 -36982.9401 310.2081 -180.3553 -134.0692 350134.5854 -20.3994 -20.4493 PRESSURE: 45619500 -20.4434 140.84 238.093 140.84 -556.206 -133.392 238.093 -133.392 -87.8747 GPRESSURE: 45619500 51.4609 -26.8376 180.508 184.475 -455.931 -53.7308 269.21 -93.705 -201.003 PRESSAVG: 45619500 -48.5014 -5.78642 2.66303 -5.78642 30.5149 19.3384 2.66303 19.3384 -0.358957 GPRESSAVG: 45619500 -48.032 -5.2731 2.40141 -4.31357 31.6558 19.1079 0.973125 14.9462 -1.80236 TIMING: 45619500 CPU: 67111, 0.00966998/step Wall: 67111, 0.00966998/step, 11.7665 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45619500 1972.4116 10437.9242 6965.4981 79.1348 -81522.7031 613.5277 0.0000 0.0000 24614.6164 -36839.5903 312.8057 -61454.2066 -36664.9806 311.1403 -221.5080 -201.8243 349141.1947 -6.1152 -6.0595 WRITING COORDINATES TO DCD FILE AT STEP 45620000 WRITING COORDINATES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45620000 451.118 -349.976 88.5084 -349.976 -330.32 189.757 88.5084 189.757 126.205 GPRESSURE: 45620000 183.008 -157.767 155.163 -299.746 -286.736 180.881 -9.11471 166.522 358.708 PRESSAVG: 45620000 -41.435 3.15224 38.7948 3.15224 32.2193 -42.014 38.7948 -42.014 0.10304 GPRESSAVG: 45620000 -42.2485 4.70932 38.6542 0.727837 34.3231 -40.5001 40.7873 -40.4596 0.306761 TIMING: 45620000 CPU: 67115.9, 0.00970217/step Wall: 67115.9, 0.00970217/step, 11.8043 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45620000 1868.6133 10418.1040 6927.7371 92.1308 -81546.9375 764.0537 0.0000 0.0000 24540.3297 -36935.9688 311.8617 -61476.2985 -36756.2383 311.7031 82.3343 84.9933 349522.5258 -3.0376 -2.5395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45620000 LDB: ============= START OF LOAD BALANCING ============== 67119.1 LDB: ============== END OF LOAD BALANCING =============== 67119.1 LDB: =============== DONE WITH MIGRATION ================ 67119.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67119.5 LDB: Largest compute 2514 load 0.043243 is 13.2% of average load 0.328296 LDB: Average compute 0.012439 is 3.8% of average load 0.328296 LDB: TIME 67119.5 LOAD: AVG 0.328296 MAX 0.371592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67119.5 LOAD: AVG 0.328296 MAX 0.371592 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67119.5 LOAD: AVG 0.328296 MAX 0.347794 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67119.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67119.5 PRESSURE: 45620500 314.516 163.128 222.803 163.128 -306.982 -50.3972 222.803 -50.3972 155.764 GPRESSURE: 45620500 276.176 68.3331 98.8769 -26.6702 -246.632 -189.91 129.812 -29.7113 142.485 PRESSAVG: 45620500 -3.72655 18.8213 16.3027 18.8213 -21.7713 -30.194 16.3027 -30.194 -10.0117 GPRESSAVG: 45620500 -2.35159 18.0296 15.0777 19.7087 -22.2937 -31.6829 15.7683 -31.3561 -9.14084 TIMING: 45620500 CPU: 67120.8, 0.00972673/step Wall: 67120.8, 0.00972673/step, 11.8328 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45620500 1904.6181 10443.4272 6924.2121 83.6517 -81716.5125 676.8856 0.0000 0.0000 24478.4322 -37205.2856 311.0751 -61683.7177 -37011.4739 309.4510 54.4325 57.3427 350790.0840 -11.8365 -11.2620 PRESSURE: 45621000 260.268 -301.131 -54.3802 -301.131 57.9149 -308.985 -54.3802 -308.985 30.0903 GPRESSURE: 45621000 205.218 -356.938 -133.644 -370.482 145.67 -217.684 136.774 -269.401 41.3818 PRESSAVG: 45621000 -0.0802632 -15.7323 22.812 -15.7323 40.4953 -31.0735 22.812 -31.0735 -28.3564 GPRESSAVG: 45621000 1.21714 -15.6776 22.1146 -13.5185 39.2261 -31.1191 21.2541 -29.9482 -27.1361 TIMING: 45621000 CPU: 67125.6, 0.00961048/step Wall: 67125.6, 0.00961049/step, 11.6901 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45621000 1903.8886 10392.8556 6850.5377 88.5762 -81568.0621 581.4005 0.0000 0.0000 24395.8605 -37354.9430 310.0258 -61750.8035 -37173.7483 309.1366 116.0911 130.7568 349269.9626 4.0195 4.4357 PRESSURE: 45621500 -135.579 160.816 264.28 160.816 356.918 468.723 264.28 468.723 452.059 GPRESSURE: 45621500 -134.465 145.392 267.794 119.634 365.322 331.647 322.365 477.821 507.414 PRESSAVG: 45621500 0.513984 35.6999 -33.0852 35.6999 -17.4478 37.441 -33.0852 37.441 3.90733 GPRESSAVG: 45621500 -0.142365 33.3679 -34.1476 35.9494 -14.293 37.5329 -33.6669 35.3418 3.01568 TIMING: 45621500 CPU: 67130.4, 0.0096448/step Wall: 67130.4, 0.00964479/step, 11.7305 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45621500 1844.3401 10253.3471 6911.9696 78.5037 -81854.5732 803.7712 0.0000 0.0000 24364.3312 -37598.3104 309.6251 -61962.6415 -37419.2115 308.3513 224.4658 246.0903 350156.4599 -4.3422 -3.8065 LDB: ============= START OF LOAD BALANCING ============== 67134.5 LDB: ============== END OF LOAD BALANCING =============== 67134.5 LDB: =============== DONE WITH MIGRATION ================ 67134.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67134.9 LDB: Largest compute 132 load 0.043294 is 13.1% of average load 0.329884 LDB: Average compute 0.012442 is 3.8% of average load 0.329884 LDB: TIME 67134.9 LOAD: AVG 0.329884 MAX 0.372847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67134.9 LOAD: AVG 0.329884 MAX 0.372847 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67134.9 LOAD: AVG 0.329884 MAX 0.348631 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67134.9 LDB: =============== DONE WITH MIGRATION ================ 67134.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45622000 73.4584 111.601 -82.4398 111.601 -162.216 84.7525 -82.4398 84.7525 278.562 GPRESSURE: 45622000 150.682 25.9308 -86.7998 -71.1923 -215.932 7.32534 -84.6843 115.706 324.194 PRESSAVG: 45622000 -12.207 26.1771 52.5669 26.1771 51.3119 -10.7226 52.5669 -10.7226 -7.82676 GPRESSAVG: 45622000 -10.3193 28.482 52.192 26.3624 50.3529 -9.67419 52.1715 -10.4195 -7.74053 TIMING: 45622000 CPU: 67135.2, 0.00960362/step Wall: 67135.2, 0.00960362/step, 11.6791 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45622000 1881.8016 10275.0308 6912.0252 83.5753 -81753.5224 856.6537 0.0000 0.0000 24245.5868 -37498.8491 308.1161 -61744.4359 -37326.9844 308.0929 63.2684 86.3149 351156.2350 10.4260 10.7644 PRESSURE: 45622500 -228.232 187.324 -98.6607 187.324 -643.946 393.726 -98.6607 393.726 -394.824 GPRESSURE: 45622500 -183.201 77.261 -40.6252 184.634 -569.173 284.599 17.527 513.801 -432.824 PRESSAVG: 45622500 83.5332 51.6402 40.1128 51.6402 -20.2657 -34.025 40.1128 -34.025 20.0139 GPRESSAVG: 45622500 82.3582 50.6096 41.0382 51.6395 -19.138 -32.9321 40.4211 -34.4814 19.6651 TIMING: 45622500 CPU: 67140, 0.00961737/step Wall: 67140, 0.00961737/step, 11.6945 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45622500 1842.5997 10485.6273 6901.5018 91.4113 -81428.7387 402.2024 0.0000 0.0000 24328.6595 -37376.7367 309.1718 -61705.3963 -37201.7995 308.1034 -422.3338 -395.0658 350903.2498 27.7605 27.6284 PRESSURE: 45623000 -292.07 -494.862 -137.6 -494.862 -614.499 -347.927 -137.6 -347.927 -730.231 GPRESSURE: 45623000 -348.627 -264.581 -55.7399 -547.612 -545.562 -417.372 -192.748 -242.075 -650.214 PRESSAVG: 45623000 37.6722 20.226 -16.4133 20.226 -45.9917 -9.53655 -16.4133 -9.53655 25.7571 GPRESSAVG: 45623000 36.8531 21.733 -15.7286 20.5022 -46.5283 -10.1771 -16.7506 -12.2309 25.4443 TIMING: 45623000 CPU: 67144.8, 0.00960747/step Wall: 67144.8, 0.00960747/step, 11.6811 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45623000 1913.4064 10499.5241 6922.4186 99.8851 -81644.0642 549.7795 0.0000 0.0000 24248.7006 -37410.3499 308.1556 -61659.0505 -37230.3407 309.1551 -545.5999 -514.8008 350862.5414 5.8125 5.2564 LDB: ============= START OF LOAD BALANCING ============== 67149.9 LDB: ============== END OF LOAD BALANCING =============== 67149.9 LDB: =============== DONE WITH MIGRATION ================ 67149.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67150.3 LDB: Largest compute 132 load 0.042722 is 13.0% of average load 0.329267 LDB: Average compute 0.012422 is 3.8% of average load 0.329267 LDB: TIME 67150.3 LOAD: AVG 0.329267 MAX 0.366135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67150.3 LOAD: AVG 0.329267 MAX 0.366135 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67150.3 LOAD: AVG 0.329267 MAX 0.34865 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67150.3 LDB: =============== DONE WITH MIGRATION ================ 67150.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45623500 24.3705 222.518 -59.5622 222.518 80.5217 342.956 -59.5622 342.956 -348.423 GPRESSURE: 45623500 53.4617 147.248 -195.981 184.382 38.3668 252.843 -78.0752 339.632 -265.869 PRESSAVG: 45623500 83.0547 0.613635 10.6814 0.613635 -88.5444 -45.8387 10.6814 -45.8387 -3.68212 GPRESSAVG: 45623500 82.7708 -0.611165 9.60995 1.8456 -89.7998 -46.0931 10.6182 -47.2832 -3.50932 TIMING: 45623500 CPU: 67149.6, 0.00966273/step Wall: 67149.6, 0.00966273/step, 11.7469 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45623500 1873.0891 10398.1217 6906.6635 85.9084 -81644.2099 678.9050 0.0000 0.0000 24288.6050 -37412.9171 308.6628 -61701.5222 -37241.1271 308.8282 -81.1770 -58.0136 350320.8763 -3.0573 -3.5128 PRESSURE: 45624000 -93.3505 -60.3149 -161.014 -60.3149 -755.124 -83.9263 -161.014 -83.9263 30.3512 GPRESSURE: 45624000 -82.3207 -119.434 -223.749 -279.556 -820.786 0.889694 -56.3451 -291.606 45.7816 PRESSAVG: 45624000 -11.813 37.9711 -12.2593 37.9711 -31.6972 1.74093 -12.2593 1.74093 0.344516 GPRESSAVG: 45624000 -10.694 36.8034 -9.7976 36.5231 -31.1557 3.78697 -11.716 0.573716 0.614792 TIMING: 45624000 CPU: 67154.5, 0.00968469/step Wall: 67154.5, 0.00968469/step, 11.7723 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45624000 1923.9461 10445.5907 6889.2662 87.2935 -81777.6733 731.4463 0.0000 0.0000 24414.6962 -37285.4344 310.2651 -61700.1306 -37106.3520 309.2079 -272.7078 -285.7750 350026.9218 -14.3885 -13.7450 PRESSURE: 45624500 91.2288 361.82 -408.505 361.82 87.0784 -146.895 -408.505 -146.895 388.341 GPRESSURE: 45624500 204.957 247.887 -359.989 260.718 42.163 -88.645 -174.233 -141.055 322.696 PRESSAVG: 45624500 31.6881 57.397 11.7842 57.397 -43.7092 -22.8169 11.7842 -22.8169 -13.9854 GPRESSAVG: 45624500 31.4922 54.4504 11.3789 58.3694 -43.8328 -23.1587 13.1047 -21.8627 -14.3214 TIMING: 45624500 CPU: 67159.3, 0.00961865/step Wall: 67159.3, 0.00961865/step, 11.6907 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45624500 1871.3205 10315.8465 6842.4815 91.4708 -81248.6747 549.1362 0.0000 0.0000 24371.5928 -37206.8264 309.7174 -61578.4192 -37017.8489 309.2363 188.8828 189.9386 349800.0255 -8.6688 -8.8873 LDB: ============= START OF LOAD BALANCING ============== 67165.3 LDB: ============== END OF LOAD BALANCING =============== 67165.3 LDB: =============== DONE WITH MIGRATION ================ 67165.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67165.7 LDB: Largest compute 132 load 0.045481 is 13.8% of average load 0.330171 LDB: Average compute 0.012461 is 3.8% of average load 0.330171 LDB: TIME 67165.7 LOAD: AVG 0.330171 MAX 0.355571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67165.7 LOAD: AVG 0.330171 MAX 0.355571 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67165.7 LOAD: AVG 0.330171 MAX 0.349406 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67165.7 LDB: =============== DONE WITH MIGRATION ================ 67165.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45625000 202.481 146.047 356.612 146.047 -29.8148 -212.627 356.612 -212.627 405.93 GPRESSURE: 45625000 85.9346 77.938 272.055 261.812 37.124 32.7944 450.86 -163.023 470.356 PRESSAVG: 45625000 74.0286 5.11873 44.3874 5.11873 -20.1748 -2.16121 44.3874 -2.16121 5.19541 GPRESSAVG: 45625000 73.5446 6.40822 42.7176 2.28488 -18.6806 -2.84121 45.7912 -2.50014 4.50329 TIMING: 45625000 CPU: 67164.1, 0.00969815/step Wall: 67164.1, 0.00969815/step, 11.786 hours remaining, 3951.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45625000 1867.8100 10367.1620 6876.7972 91.8032 -81777.5986 771.5425 0.0000 0.0000 24412.5724 -37389.9112 310.2381 -61802.4836 -37207.6826 309.2973 192.8655 197.8047 349061.6209 19.6831 19.7891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45625000 WRITING COORDINATES TO DCD FILE AT STEP 45625000 WRITING COORDINATES TO RESTART FILE AT STEP 45625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45625500 387.459 -109.341 54.6995 -109.341 481.204 -105.701 54.6995 -105.701 523.415 GPRESSURE: 45625500 518.957 -19.6135 94.7354 -23.7844 357.669 -12.5257 58.5269 42.5788 548.349 PRESSAVG: 45625500 -30.9927 -0.523488 111.268 -0.523488 -4.52862 -9.74274 111.268 -9.74274 -6.57598 GPRESSAVG: 45625500 -31.175 1.42315 110.816 -0.767011 -5.30682 -8.35605 112.327 -9.956 -5.96552 TIMING: 45625500 CPU: 67169, 0.00982053/step Wall: 67169, 0.00982053/step, 11.9333 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45625500 1888.4779 10417.6171 6963.9420 90.1593 -81529.8903 737.5047 0.0000 0.0000 24296.6857 -37135.5036 308.7654 -61432.1893 -36959.9371 310.6523 464.0261 474.9915 349501.4785 -14.0324 -14.1491 PRESSURE: 45626000 -41.1972 -24.5042 3.73708 -24.5042 -66.3938 212.379 3.73708 212.379 57.4248 GPRESSURE: 45626000 -4.20694 -16.3367 -33.1792 249.154 -176.85 209.445 -30.4083 146.255 156.333 PRESSAVG: 45626000 72.0065 -62.1083 -12.321 -62.1083 -68.2296 -5.96499 -12.321 -5.96499 -3.24395 GPRESSAVG: 45626000 73.1897 -61.439 -13.0114 -60.4919 -68.7167 -7.10606 -12.3175 -8.32284 -3.20197 TIMING: 45626000 CPU: 67173.8, 0.0095938/step Wall: 67173.8, 0.0095938/step, 11.6565 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45626000 1888.2823 10394.7261 6882.8330 82.7574 -81535.2929 636.2063 0.0000 0.0000 24448.0074 -37202.4805 310.6885 -61650.4879 -37024.4475 310.2970 -16.7220 -8.2414 351354.8333 0.1776 0.4237 PRESSURE: 45626500 72.0048 -72.7377 -132.818 -72.7377 -158.923 -177.616 -132.818 -177.616 -440.38 GPRESSURE: 45626500 106.233 -124.494 -227.852 -50.1584 -286.294 -234.843 -92.8672 23.2781 -258.428 PRESSAVG: 45626500 54.9158 -32.8012 -5.72155 -32.8012 -56.5898 -26.0971 -5.72155 -26.0971 -23.8795 GPRESSAVG: 45626500 55.2815 -32.6923 -6.08713 -35.1459 -55.8257 -26.2332 -6.17048 -26.3499 -22.4034 TIMING: 45626500 CPU: 67178.7, 0.0096538/step Wall: 67178.7, 0.0096538/step, 11.728 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45626500 1909.3066 10408.1075 6944.7225 80.9696 -81605.6088 796.3300 0.0000 0.0000 24446.9040 -37019.2686 310.6744 -61466.1727 -36840.7141 309.5498 -175.7659 -146.1630 352505.3928 -8.5179 -7.6492 LDB: ============= START OF LOAD BALANCING ============== 67180.9 LDB: ============== END OF LOAD BALANCING =============== 67180.9 LDB: =============== DONE WITH MIGRATION ================ 67180.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67181.2 LDB: Largest compute 95 load 0.044298 is 13.5% of average load 0.327169 LDB: Average compute 0.012395 is 3.8% of average load 0.327169 LDB: TIME 67181.2 LOAD: AVG 0.327169 MAX 0.352017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67181.2 LOAD: AVG 0.327169 MAX 0.352017 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67181.2 LOAD: AVG 0.327169 MAX 0.346057 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67181.3 LDB: =============== DONE WITH MIGRATION ================ 67181.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45627000 -161.274 19.1551 29.0514 19.1551 -116.325 -242.414 29.0514 -242.414 -397.773 GPRESSURE: 45627000 -79.1589 -76.4797 113.79 -1.95027 -228.348 -332.565 -14.2302 -218.528 -309.636 PRESSAVG: 45627000 43.6117 -68.1406 -2.79886 -68.1406 -52.4188 -60.7254 -2.79886 -60.7254 -20.0379 GPRESSAVG: 45627000 44.3197 -67.8262 -3.49159 -68.7377 -53.7198 -59.3435 -4.11899 -61.7744 -20.6764 TIMING: 45627000 CPU: 67183.5, 0.00961499/step Wall: 67183.5, 0.00961499/step, 11.6795 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45627000 1863.3557 10464.7483 6942.5623 82.0598 -81495.8426 561.8879 0.0000 0.0000 24633.3858 -36947.8427 313.0443 -61581.2285 -36766.5876 310.6259 -225.1241 -205.7144 349718.2358 -9.6150 -10.0255 PRESSURE: 45627500 109.539 12.9629 58.1516 12.9629 143.957 -301.05 58.1516 -301.05 65.6906 GPRESSURE: 45627500 157.929 -18.7419 24.3509 -226.815 204.668 -322.679 -55.9126 -394.342 -26.7081 PRESSAVG: 45627500 18.5107 -39.4161 2.62565 -39.4161 6.63756 -72.909 2.62565 -72.909 1.38375 GPRESSAVG: 45627500 19.0938 -40.9584 1.76628 -39.8151 7.7349 -72.2048 1.5062 -73.7149 0.64629 TIMING: 45627500 CPU: 67188.3, 0.00968627/step Wall: 67188.3, 0.00968627/step, 11.7648 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45627500 1937.2833 10408.1535 6944.2908 85.9979 -81500.9596 657.3477 0.0000 0.0000 24286.0363 -37181.8501 308.6301 -61467.8864 -37008.9427 310.2600 106.3955 111.9631 350094.6528 8.8440 9.1583 PRESSURE: 45628000 -463.815 261.992 52.0835 261.992 -65.0712 526.435 52.0835 526.435 -218.596 GPRESSURE: 45628000 -337.66 117.471 -39.615 425.337 -81.1847 457.392 -24.2995 402.1 -322.796 PRESSAVG: 45628000 73.1109 -25.1097 -62.4526 -25.1097 -18.9133 -17.9442 -62.4526 -17.9442 1.7161 GPRESSAVG: 45628000 72.0592 -23.3342 -62.9513 -24.6391 -18.1713 -17.1208 -62.9753 -19.4702 1.64074 TIMING: 45628000 CPU: 67193.2, 0.00966513/step Wall: 67193.2, 0.00966513/step, 11.7378 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45628000 1890.1826 10424.4113 6884.1020 90.5104 -81398.6888 453.1058 0.0000 0.0000 24382.2624 -37274.1143 309.8530 -61656.3767 -37092.9622 310.5640 -249.1610 -247.2136 350269.4388 18.6379 18.5095 LDB: ============= START OF LOAD BALANCING ============== 67196.3 LDB: ============== END OF LOAD BALANCING =============== 67196.3 LDB: =============== DONE WITH MIGRATION ================ 67196.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67196.7 LDB: Largest compute 132 load 0.043106 is 13.0% of average load 0.331353 LDB: Average compute 0.012489 is 3.8% of average load 0.331353 LDB: TIME 67196.7 LOAD: AVG 0.331353 MAX 0.36133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67196.7 LOAD: AVG 0.331353 MAX 0.36133 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67196.7 LOAD: AVG 0.331353 MAX 0.351073 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67196.7 LDB: =============== DONE WITH MIGRATION ================ 67196.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45628500 501.995 -289.921 253.164 -289.921 538.468 2.81796 253.164 2.81796 192.836 GPRESSURE: 45628500 435.976 -189.591 55.8127 -264.974 516.498 -23.259 254.622 172.265 289.009 PRESSAVG: 45628500 5.52845 -78.6709 -2.74787 -78.6709 -31.5839 -14.1863 -2.74787 -14.1863 3.09264 GPRESSAVG: 45628500 5.75543 -78.3475 -4.56495 -79.7319 -32.347 -15.9815 -3.92275 -11.8887 1.84413 TIMING: 45628500 CPU: 67198, 0.00964193/step Wall: 67198, 0.00964192/step, 11.7082 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45628500 1857.6207 10414.3425 6952.7560 90.5904 -81948.5797 987.9896 0.0000 0.0000 24446.1611 -37199.1194 310.6650 -61645.2805 -37013.8356 308.8794 411.0994 413.8278 349132.3073 -7.6543 -8.2491 PRESSURE: 45629000 182.216 170.676 -441.532 170.676 -176.753 -248.073 -441.532 -248.073 125.732 GPRESSURE: 45629000 128.79 125.986 -338.088 52.3594 -22.9154 -145.262 -375.008 -320.938 99.8812 PRESSAVG: 45629000 -0.347555 -26.638 -1.67177 -26.638 -4.15364 31.8841 -1.67177 31.8841 4.42901 GPRESSAVG: 45629000 1.21457 -26.0235 0.855228 -26.4508 -3.29597 34.3635 -1.71269 31.7554 4.42579 TIMING: 45629000 CPU: 67202.8, 0.00962008/step Wall: 67202.8, 0.00962008/step, 11.6804 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45629000 1895.7964 10491.8540 6887.0575 94.3347 -81506.1605 751.0279 0.0000 0.0000 24333.3797 -37052.7104 309.2318 -61386.0900 -36879.4903 310.2518 43.7317 68.5852 349139.6608 -0.0241 0.7815 PRESSURE: 45629500 -330.588 22.6901 310.417 22.6901 154.725 -123.946 310.417 -123.946 204.116 GPRESSURE: 45629500 -354.03 159.421 247.796 -67.4945 214.107 24.5123 99.9728 81.1188 211.28 PRESSAVG: 45629500 14.6971 -46.0223 -29.7892 -46.0223 -25.3463 -17.1024 -29.7892 -17.1024 16.4281 GPRESSAVG: 45629500 13.2211 -44.6877 -29.6037 -45.4087 -25.1317 -17.8041 -30.7993 -17.6454 15.6044 TIMING: 45629500 CPU: 67207.6, 0.00962837/step Wall: 67207.6, 0.00962837/step, 11.6891 hours remaining, 3951.468750 MB of memory in use. ENERGY: 45629500 1915.5918 10456.4708 6912.0379 85.6830 -81575.9216 734.2938 0.0000 0.0000 24461.9216 -37009.9227 310.8653 -61471.8443 -36829.1226 310.8877 9.4176 23.7857 349447.6466 1.9263 1.2312 LDB: ============= START OF LOAD BALANCING ============== 67211.7 LDB: ============== END OF LOAD BALANCING =============== 67211.7 LDB: =============== DONE WITH MIGRATION ================ 67211.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67212.1 LDB: Largest compute 95 load 0.046031 is 13.9% of average load 0.330596 LDB: Average compute 0.012467 is 3.8% of average load 0.330596 LDB: TIME 67212.1 LOAD: AVG 0.330596 MAX 0.361927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.47 MB LDB: TIME 67212.1 LOAD: AVG 0.330596 MAX 0.361927 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: TIME 67212.1 LOAD: AVG 0.330596 MAX 0.350185 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.47 MB LDB: ============== END OF LOAD BALANCING =============== 67212.1 LDB: =============== DONE WITH MIGRATION ================ 67212.1 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 -83.0699 -171.068 -157.016 -171.068 -29.3515 112.593 -157.016 112.593 85.2744 GPRESSURE: 45630000 -173.65 -98.6825 -127.005 -413.074 108.09 207.782 -43.8138 -5.10231 41.9991 PRESSAVG: 45630000 -20.7749 -33.1628 -19.9958 -33.1628 -32.7176 -35.7481 -19.9958 -35.7481 -26.4363 GPRESSAVG: 45630000 -20.1801 -32.7332 -19.1947 -34.8395 -32.9272 -35.2042 -19.9562 -35.3053 -24.1035 TIMING: 45630000 CPU: 67212.5, 0.00970693/step Wall: 67212.5, 0.00970693/step, 11.7831 hours remaining, 3951.605469 MB of memory 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 1847.2148 10350.6754 6918.5128 90.1000 -81302.4506 583.9428 0.0000 0.0000 24344.5010 -37167.5037 309.3731 -61512.0047 -36998.4039 310.3188 -9.0490 -7.8537 349798.5846 -26.6429 -25.7369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45630000 PRESSURE: 45630500 -104.075 -415.01 -323.557 -415.01 67.1309 -273.266 -323.557 -273.266 -609.737 GPRESSURE: 45630500 -214.804 -355.385 -357.374 -165.616 123.861 -283.549 -326.224 -244.166 -516.164 PRESSAVG: 45630500 -14.7398 -97.4443 -36.9677 -97.4443 1.96043 -6.90151 -36.9677 -6.90151 -7.467 GPRESSAVG: 45630500 -15.056 -96.6515 -37.3484 -99.4156 4.0781 -7.36945 -36.7125 -7.9059 -8.86522 TIMING: 45630500 CPU: 67217.3, 0.00967081/step Wall: 67217.3, 0.00967081/step, 11.7379 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45630500 1897.9759 10495.9835 6948.4175 96.6534 -81263.4219 421.4818 0.0000 0.0000 24414.1678 -36988.7420 310.2584 -61402.9098 -36819.9485 310.3894 -215.5605 -202.3689 349783.0431 -6.7488 -6.6144 PRESSURE: 45631000 -570.757 21.5361 -411.839 21.5361 -332.288 -82.157 -411.839 -82.157 -636.192 GPRESSURE: 45631000 -539.934 4.1519 -324.875 74.2444 -337.248 -93.04 -309.583 -151.666 -578.853 PRESSAVG: 45631000 41.1609 -29.9502 1.92312 -29.9502 -67.3519 -14.8992 1.92312 -14.8992 24.5292 GPRESSAVG: 45631000 41.576 -27.4086 1.31031 -29.0269 -70.3402 -15.1244 1.89812 -11.6104 24.6498 TIMING: 45631000 CPU: 67222.1, 0.0096694/step Wall: 67222.1, 0.0096694/step, 11.7349 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45631000 1949.5579 10394.7243 6850.6788 87.5489 -81131.9396 582.9391 0.0000 0.0000 24420.1022 -36846.3883 310.3338 -61266.4906 -36672.9751 310.7528 -513.0792 -485.3452 350302.7523 -0.5540 -1.3715 LDB: ============= START OF LOAD BALANCING ============== 67227.2 LDB: ============== END OF LOAD BALANCING =============== 67227.2 LDB: =============== DONE WITH MIGRATION ================ 67227.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67227.6 LDB: Largest compute 95 load 0.044476 is 13.5% of average load 0.328494 LDB: Average compute 0.012454 is 3.8% of average load 0.328494 LDB: TIME 67227.6 LOAD: AVG 0.328494 MAX 0.354891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67227.6 LOAD: AVG 0.328494 MAX 0.354891 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67227.6 LOAD: AVG 0.328494 MAX 0.347726 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67227.6 LDB: =============== DONE WITH MIGRATION ================ 67227.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45631500 -260.078 -178.593 -338.954 -178.593 -155.798 483.952 -338.954 483.952 527.022 GPRESSURE: 45631500 56.6556 -119.544 -293.229 -95.9382 -151.254 459.884 -242.196 368.69 321.423 PRESSAVG: 45631500 75.9197 -19.1922 -10.2736 -19.1922 -33.5078 -1.29921 -10.2736 -1.29921 -39.7887 GPRESSAVG: 45631500 75.8958 -18.3861 -11.4647 -21.6683 -33.0885 -1.8696 -7.53162 -4.44215 -39.8936 TIMING: 45631500 CPU: 67227, 0.00971886/step Wall: 67227, 0.00971885/step, 11.7936 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45631500 1841.7889 10412.5971 6849.9110 90.9942 -81157.0073 536.0116 0.0000 0.0000 24578.2028 -36847.5017 312.3430 -61425.7045 -36669.3982 311.2624 37.0488 75.6081 351449.6453 0.8744 0.9712 PRESSURE: 45632000 47.8651 81.2206 259.683 81.2206 175.306 404.972 259.683 404.972 284.487 GPRESSURE: 45632000 14.7686 6.49778 230.072 244.844 231.077 476.361 147.9 348.041 362.971 PRESSAVG: 45632000 -2.31223 -45.5053 -21.8517 -45.5053 14.6777 -11.7208 -21.8517 -11.7208 23.1363 GPRESSAVG: 45632000 -1.58567 -45.1031 -19.7343 -46.1334 11.999 -12.2996 -21.3497 -11.2532 23.658 TIMING: 45632000 CPU: 67231.8, 0.00971623/step Wall: 67231.8, 0.00971624/step, 11.789 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45632000 1911.9431 10453.1268 6882.9754 83.6292 -81342.5086 612.9321 0.0000 0.0000 24344.8322 -37053.0698 309.3773 -61397.9020 -36878.8893 310.0937 169.2194 202.9390 349864.3404 11.8339 11.3571 PRESSURE: 45632500 -152.6 80.9047 -66.2181 80.9047 -1.07051 -21.9981 -66.2181 -21.9981 305.257 GPRESSURE: 45632500 -103.838 137.863 37.1199 104.711 31.2345 106.132 143.501 -226.162 243.533 PRESSAVG: 45632500 8.39461 0.177239 -44.7714 0.177239 -11.9309 -15.2837 -44.7714 -15.2837 11.7178 GPRESSAVG: 45632500 9.42163 0.803188 -43.9502 0.150504 -12.729 -15.0462 -46.4937 -16.125 11.9865 TIMING: 45632500 CPU: 67236.7, 0.00967939/step Wall: 67236.7, 0.00967939/step, 11.743 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45632500 1879.8311 10504.8081 6884.1916 85.1445 -81837.3302 804.2560 0.0000 0.0000 24575.9435 -37103.1554 312.3143 -61679.0989 -36927.6267 310.1201 50.5289 56.9766 350210.3042 2.7272 2.8930 LDB: ============= START OF LOAD BALANCING ============== 67242.7 LDB: ============== END OF LOAD BALANCING =============== 67242.7 LDB: =============== DONE WITH MIGRATION ================ 67242.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67243.1 LDB: Largest compute 2547 load 0.044169 is 13.4% of average load 0.330194 LDB: Average compute 0.012469 is 3.8% of average load 0.330194 LDB: TIME 67243.1 LOAD: AVG 0.330194 MAX 0.359779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67243.1 LOAD: AVG 0.330194 MAX 0.359779 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67243.1 LOAD: AVG 0.330194 MAX 0.348775 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67243.1 LDB: =============== DONE WITH MIGRATION ================ 67243.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45633000 -404.257 -40.6876 -84.9493 -40.6876 -547.229 -220.597 -84.9493 -220.597 1070.18 GPRESSURE: 45633000 -304.843 -92.0256 -59.9063 -95.5764 -421.844 -88.1975 -103.393 -179.769 956.733 PRESSAVG: 45633000 1.65735 -17.1648 -28.4105 -17.1648 -12.9863 -54.2212 -28.4105 -54.2212 21.8839 GPRESSAVG: 45633000 2.08292 -16.6428 -28.497 -17.9394 -13.622 -54.618 -25.3228 -55.8072 22.4442 TIMING: 45633000 CPU: 67241.5, 0.00957819/step Wall: 67241.5, 0.00957819/step, 11.6189 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45633000 1906.8597 10468.4496 6883.6886 90.4154 -81484.5260 480.7146 0.0000 0.0000 24523.0199 -37131.3782 311.6417 -61654.3981 -36956.4632 309.9211 39.5654 76.6819 349727.1283 3.5183 3.6351 PRESSURE: 45633500 220.811 -119.012 -13.304 -119.012 623.837 -65.8166 -13.304 -65.8166 278.256 GPRESSURE: 45633500 424.698 -324.557 47.7515 -23.7491 450.367 -75.6669 9.81758 -218.26 284.3 PRESSAVG: 45633500 15.813 -52.0689 -34.0379 -52.0689 -2.70777 13.3946 -34.0379 13.3946 13.4608 GPRESSAVG: 45633500 15.5148 -53.7792 -31.323 -52.5467 -3.39342 14.6412 -34.1027 17.267 15.4405 TIMING: 45633500 CPU: 67246.3, 0.00961989/step Wall: 67246.3, 0.00961989/step, 11.6681 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45633500 1916.0765 10444.2516 6900.1400 82.1645 -81485.1450 582.0241 0.0000 0.0000 24424.5026 -37135.9856 310.3898 -61560.4882 -36962.6697 309.5955 374.3013 386.4547 348556.6098 8.8553 9.1873 PRESSURE: 45634000 23.6974 -411.616 15.4057 -411.616 190.408 -2.2076 15.4057 -2.2076 -16.096 GPRESSURE: 45634000 -137.272 -328.468 -87.3515 -96.4862 285.419 5.49781 72.2574 -89.7744 100.807 PRESSAVG: 45634000 -17.7228 -55.5783 -7.54564 -55.5783 51.1555 -40.3057 -7.54564 -40.3057 -4.06202 GPRESSAVG: 45634000 -16.8547 -55.3148 -8.22669 -54.3908 54.1556 -39.5591 -6.24761 -39.9215 -3.42651 TIMING: 45634000 CPU: 67251.1, 0.00965204/step Wall: 67251.1, 0.00965204/step, 11.7058 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45634000 1855.8159 10623.5479 6876.7499 87.8277 -81624.8228 772.7622 0.0000 0.0000 24531.1357 -36876.9836 311.7449 -61408.1193 -36704.4211 311.4606 66.0031 82.9850 349219.6075 9.7902 11.2915 PRESSURE: 45634500 73.6658 -31.5333 -91.6653 -31.5333 -307.641 566.723 -91.6653 566.723 -347.294 GPRESSURE: 45634500 97.4789 -170.966 -209.058 -104.004 -272.867 651.554 -151.716 613.454 -303.871 PRESSAVG: 45634500 74.0324 -69.6804 56.8884 -69.6804 -15.0691 0.166784 56.8884 0.166784 20.5418 GPRESSAVG: 45634500 71.9589 -69.1835 55.3161 -71.3809 -14.5052 0.259125 57.7825 2.06705 20.9121 TIMING: 45634500 CPU: 67256, 0.00974011/step Wall: 67256, 0.00974011/step, 11.8112 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45634500 1894.2116 10490.8737 6823.2089 101.1468 -81256.7479 351.4503 0.0000 0.0000 24579.4981 -37016.3585 312.3595 -61595.8567 -36834.3066 311.3140 -193.7563 -159.7532 348679.8717 26.5017 26.1220 LDB: ============= START OF LOAD BALANCING ============== 67258.2 LDB: ============== END OF LOAD BALANCING =============== 67258.2 LDB: =============== DONE WITH MIGRATION ================ 67258.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67258.6 LDB: Largest compute 95 load 0.047712 is 14.4% of average load 0.331994 LDB: Average compute 0.012521 is 3.8% of average load 0.331994 LDB: TIME 67258.6 LOAD: AVG 0.331994 MAX 0.36604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67258.6 LOAD: AVG 0.331994 MAX 0.36604 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67258.6 LOAD: AVG 0.331994 MAX 0.351243 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67258.6 LDB: =============== DONE WITH MIGRATION ================ 67258.6 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 PRESSURE: 45635000 446.494 401.312 -40.151 401.312 64.6155 230.259 -40.151 230.259 412.608 GPRESSURE: 45635000 565.126 302.049 87.5063 191.226 -17.2933 200.386 22.4891 146.04 525.404 PRESSAVG: 45635000 1.33411 0.331122 -3.63378 0.331122 -28.2675 -67.5767 -3.63378 -67.5767 -1.45196 GPRESSAVG: 45635000 3.63496 0.26576 -3.2575 -0.674778 -30.1084 -67.129 -4.23479 -67.5681 -2.24144 TIMING: 45635000 CPU: 67260.8, 0.00971797/step Wall: 67260.8, 0.00971797/step, 11.783 hours remaining, 3951.605469 MB of memory 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 1878.6374 10415.0619 6866.8988 93.4405 -81701.4329 765.5738 0.0000 0.0000 24574.1413 -37107.6791 312.2914 -61681.8204 -36922.0936 311.4200 307.9058 357.7458 348847.6499 -9.4618 -9.5716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45635000 WRITING VELOCITIES TO RESTART FILE AT STEP 45635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45635500 -400.35 217.802 -21.34 217.802 -474.249 -67.9417 -21.34 -67.9417 433.03 GPRESSURE: 45635500 -271.314 121.678 159.192 186.256 -335.708 6.7195 35.6777 -138.219 247.669 PRESSAVG: 45635500 22.5129 38.2784 62.0639 38.2784 -4.92093 25.9173 62.0639 25.9173 11.6682 GPRESSAVG: 45635500 21.0676 38.6638 61.8729 37.8367 -6.06376 24.988 64.1668 24.6817 12.496 TIMING: 45635500 CPU: 67265.7, 0.00976132/step Wall: 67265.7, 0.00976132/step, 11.8342 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45635500 1853.9020 10395.9501 6893.8496 100.3202 -81395.8361 478.7259 0.0000 0.0000 24270.4508 -37402.6375 308.4320 -61673.0883 -37224.8805 309.1118 -147.1897 -119.7845 348426.7300 9.7534 9.1666 PRESSURE: 45636000 -345.291 92.7264 -120.53 92.7264 39.9467 8.33477 -120.53 8.33477 -315.695 GPRESSURE: 45636000 -254.523 151.959 -29.6567 116.282 42.6203 58.5278 -100.327 73.8721 -368.422 PRESSAVG: 45636000 74.7371 -9.05499 35.0103 -9.05499 -77.7091 11.2871 35.0103 11.2871 2.44852 GPRESSAVG: 45636000 74.9983 -9.84083 34.3765 -7.47445 -79.0586 12.0204 32.4051 11.5197 2.82717 TIMING: 45636000 CPU: 67270.5, 0.00966672/step Wall: 67270.5, 0.00966672/step, 11.7182 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45636000 1891.5926 10504.9174 6855.8342 90.7410 -81479.6887 599.9529 0.0000 0.0000 24193.8997 -37342.7509 307.4592 -61536.6505 -37169.6712 309.2356 -207.0130 -193.4418 349477.7990 -0.1745 -0.4110 LDB: ============= START OF LOAD BALANCING ============== 67273.7 LDB: ============== END OF LOAD BALANCING =============== 67273.7 LDB: =============== DONE WITH MIGRATION ================ 67273.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67274.1 LDB: Largest compute 91 load 0.045313 is 13.7% of average load 0.330311 LDB: Average compute 0.012470 is 3.8% of average load 0.330311 LDB: TIME 67274.1 LOAD: AVG 0.330311 MAX 0.354017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67274.1 LOAD: AVG 0.330311 MAX 0.354017 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67274.1 LOAD: AVG 0.330311 MAX 0.349761 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67274.1 LDB: =============== DONE WITH MIGRATION ================ 67274.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45636500 646.425 132.252 -336.246 132.252 29.9802 -173.327 -336.246 -173.327 -658.84 GPRESSURE: 45636500 645.56 32.166 -269.511 231.769 -48.8288 -230.765 -452.607 -216.484 -553.154 PRESSAVG: 45636500 53.4809 13.9419 -3.70366 13.9419 -64.8934 46.5227 -3.70366 46.5227 -1.82488 GPRESSAVG: 45636500 53.6039 15.1405 -3.90171 11.7286 -65.0574 44.8854 -5.61438 45.6065 -0.481394 TIMING: 45636500 CPU: 67275.4, 0.00971223/step Wall: 67275.4, 0.00971223/step, 11.772 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45636500 1901.3602 10367.7260 6881.8510 92.1133 -81269.8763 562.4197 0.0000 0.0000 24694.9378 -36769.4683 313.8265 -61464.4061 -36586.2575 310.4747 5.8553 14.5258 350061.1653 -4.4124 -3.9783 PRESSURE: 45637000 92.0503 112.532 -153.551 112.532 -296.662 63.6141 -153.551 63.6141 122.353 GPRESSURE: 45637000 -20.1673 152.859 -0.361342 116.107 -205.845 85.969 -129.13 177.901 101.967 PRESSAVG: 45637000 93.3858 -19.825 -1.76898 -19.825 -86.5401 8.22807 -1.76898 8.22807 14.5553 GPRESSAVG: 45637000 92.1646 -19.5201 -2.08885 -19.9339 -88.3646 9.21298 -3.33331 9.98858 12.6753 TIMING: 45637000 CPU: 67280.3, 0.00973207/step Wall: 67280.3, 0.00973207/step, 11.7947 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45637000 1928.0597 10436.5849 6870.5600 104.6183 -81073.6723 452.2623 0.0000 0.0000 24324.1047 -36957.4823 309.1139 -61281.5870 -36777.6056 311.2576 -27.4198 -41.3482 351255.6625 7.1337 5.4917 PRESSURE: 45637500 40.5824 97.1895 -89.3295 97.1895 -666.83 -226.754 -89.3295 -226.754 -325.565 GPRESSURE: 45637500 224.543 167.162 -204.63 86.3396 -652.689 -190.182 -59.2028 -380.274 -472.381 PRESSAVG: 45637500 51.7948 50.4024 8.35837 50.4024 -78.2942 25.4207 8.35837 25.4207 -17.851 GPRESSAVG: 45637500 51.6063 49.6117 8.00595 50.0242 -78.5845 25.7833 8.83783 24.8194 -18.1828 TIMING: 45637500 CPU: 67285.2, 0.00979142/step Wall: 67285.2, 0.00979142/step, 11.8653 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45637500 1850.9756 10304.0339 6892.7673 88.1214 -81499.6736 590.7907 0.0000 0.0000 24475.5893 -37297.3954 311.0390 -61772.9847 -37121.2853 310.0225 -317.2710 -300.1756 350885.2491 -14.7835 -15.0537 LDB: ============= START OF LOAD BALANCING ============== 67289.3 LDB: ============== END OF LOAD BALANCING =============== 67289.3 LDB: =============== DONE WITH MIGRATION ================ 67289.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67289.7 LDB: Largest compute 95 load 0.043777 is 13.3% of average load 0.329681 LDB: Average compute 0.012459 is 3.8% of average load 0.329681 LDB: TIME 67289.7 LOAD: AVG 0.329681 MAX 0.362702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67289.7 LOAD: AVG 0.329681 MAX 0.362702 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67289.7 LOAD: AVG 0.329681 MAX 0.347486 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67289.7 LDB: =============== DONE WITH MIGRATION ================ 67289.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45638000 238.575 -69.0886 87.7282 -69.0886 -94.1984 -164.802 87.7282 -164.802 15.5142 GPRESSURE: 45638000 95.4194 -192.338 -54.9106 -120.195 2.2501 -230.611 98.8353 -372.516 57.3997 PRESSAVG: 45638000 61.4515 2.82465 -10.5197 2.82465 -46.3227 9.49981 -10.5197 9.49981 1.008 GPRESSAVG: 45638000 61.2083 1.29478 -9.89134 2.27809 -48.6886 8.84293 -11.1069 11.5714 -0.87081 TIMING: 45638000 CPU: 67290, 0.00967325/step Wall: 67290, 0.00967325/step, 11.7208 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45638000 1920.5617 10440.1144 6870.0423 93.1079 -81286.0537 341.6760 0.0000 0.0000 24263.2022 -37357.3491 308.3399 -61620.5514 -37181.6434 308.9113 53.2969 51.6897 349270.8738 5.3789 3.8830 PRESSURE: 45638500 -274.658 140.684 -157.873 140.684 -167.867 72.9784 -157.873 72.9784 67.0124 GPRESSURE: 45638500 -186.29 45.2947 -96.7945 53.7889 -195.329 -19.4142 -158.903 39.1684 63.3279 PRESSAVG: 45638500 66.4809 43.8808 -34.4606 43.8808 -27.5009 16.5601 -34.4606 16.5601 -21.5139 GPRESSAVG: 45638500 66.7025 46.2691 -34.5059 42.9611 -25.1451 17.4222 -33.2555 13.3888 -22.1029 TIMING: 45638500 CPU: 67294.8, 0.00968388/step Wall: 67294.8, 0.00968388/step, 11.7323 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45638500 1879.1647 10416.4511 6889.7009 78.0812 -81548.7493 684.9226 0.0000 0.0000 24182.8309 -37417.5979 307.3186 -61600.4289 -37243.0406 308.3644 -125.1707 -106.0971 348531.6919 5.8220 6.4849 PRESSURE: 45639000 171.565 29.7769 -26.5962 29.7769 -473.35 -158.756 -26.5962 -158.756 529.083 GPRESSURE: 45639000 137.557 -53.1197 -40.2161 172.394 -408.483 -37.704 -11.2578 -123.819 512.244 PRESSAVG: 45639000 1.29336 12.6192 26.91 12.6192 -16.2873 40.9657 26.91 40.9657 -22.5259 GPRESSAVG: 45639000 -0.611495 11.3419 27.0336 14.2908 -15.7358 40.0074 25.8341 44.1446 -20.7835 TIMING: 45639000 CPU: 67299.7, 0.00967992/step Wall: 67299.7, 0.00967992/step, 11.7261 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45639000 1896.4951 10424.9523 6824.0566 92.9607 -81708.9811 679.6295 0.0000 0.0000 24503.3436 -37287.5433 311.3917 -61790.8869 -37101.5565 309.1992 75.7662 80.4393 349135.2724 -12.5066 -12.3770 LDB: ============= START OF LOAD BALANCING ============== 67304.8 LDB: ============== END OF LOAD BALANCING =============== 67304.8 LDB: =============== DONE WITH MIGRATION ================ 67304.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67305.2 LDB: Largest compute 100 load 0.043638 is 13.3% of average load 0.329256 LDB: Average compute 0.012441 is 3.8% of average load 0.329256 LDB: TIME 67305.2 LOAD: AVG 0.329256 MAX 0.358322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67305.2 LOAD: AVG 0.329256 MAX 0.358322 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67305.2 LOAD: AVG 0.329256 MAX 0.347902 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67305.2 LDB: =============== DONE WITH MIGRATION ================ 67305.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45639500 -274.432 334.694 -10.8036 334.694 -849.218 -92.9362 -10.8036 -92.9362 108.629 GPRESSURE: 45639500 -204.88 322.281 71.4387 313.659 -783.701 -120.985 66.7485 -326.571 64.7583 PRESSAVG: 45639500 10.2618 18.0598 19.9641 18.0598 -48.5018 -12.0247 19.9641 -12.0247 1.16054 GPRESSAVG: 45639500 10.8701 16.8594 19.3998 16.6324 -51.8868 -10.9479 18.7323 -14.2673 1.20951 TIMING: 45639500 CPU: 67304.6, 0.0098202/step Wall: 67304.6, 0.0098202/step, 11.8947 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45639500 1959.0864 10620.1754 6839.8818 87.2782 -81309.0244 501.2667 0.0000 0.0000 24306.6023 -36994.7337 308.8915 -61301.3360 -36821.2954 310.7386 -338.3404 -307.9408 350895.3205 -12.3598 -13.2691 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 99.0603 318.488 68.3001 318.488 444.68 99.0259 68.3001 99.0259 -83.9869 GPRESSURE: 45640000 10.9504 199.063 140.243 344.474 393.784 96.3405 36.5882 27.7706 75.0794 PRESSAVG: 45640000 -28.692 -13.2921 -9.18724 -13.2921 31.7931 1.82326 -9.18724 1.82326 -9.12826 GPRESSAVG: 45640000 -27.8409 -12.2746 -9.86875 -12.9204 32.9758 3.50976 -6.79517 -1.57916 -9.21222 TIMING: 45640000 CPU: 67309.5, 0.0098401/step Wall: 67309.5, 0.0098401/step, 11.9175 hours remaining, 3951.605469 MB of memory 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 1872.8010 10448.5553 6836.0240 88.7647 -81376.9306 649.2833 0.0000 0.0000 24512.4274 -36969.0748 311.5071 -61481.5022 -36792.1789 311.2618 153.2512 159.9379 350964.9525 -2.0091 -1.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45640000 PRESSURE: 45640500 -527.578 169.366 -186.355 169.366 -116.214 71.4647 -186.355 71.4647 -300.844 GPRESSURE: 45640500 -592.188 114.674 -60.1723 278.991 -109.646 143.061 -349.418 51.8362 -243.228 PRESSAVG: 45640500 -15.4824 21.6448 -39.4125 21.6448 8.44748 23.6475 -39.4125 23.6475 9.57247 GPRESSAVG: 45640500 -15.0232 21.1137 -37.9316 20.7588 9.08729 22.1391 -41.3778 26.1247 8.31645 TIMING: 45640500 CPU: 67314.4, 0.00973433/step Wall: 67314.4, 0.00973433/step, 11.788 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45640500 1908.9776 10507.2298 6802.5274 101.6154 -81332.4558 571.3372 0.0000 0.0000 24363.4073 -37077.3610 309.6134 -61440.7683 -36905.2813 311.0382 -314.8787 -315.0206 350047.0052 0.8458 0.7935 LDB: ============= START OF LOAD BALANCING ============== 67320.5 LDB: ============== END OF LOAD BALANCING =============== 67320.5 LDB: =============== DONE WITH MIGRATION ================ 67320.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67320.9 LDB: Largest compute 100 load 0.046592 is 14.1% of average load 0.330243 LDB: Average compute 0.012489 is 3.8% of average load 0.330243 LDB: TIME 67320.9 LOAD: AVG 0.330243 MAX 0.36251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67320.9 LOAD: AVG 0.330243 MAX 0.36251 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67320.9 LOAD: AVG 0.330243 MAX 0.349706 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67320.9 LDB: =============== DONE WITH MIGRATION ================ 67320.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45641000 272.743 229.854 202.968 229.854 -0.0453751 -78.9406 202.968 -78.9406 76.1732 GPRESSURE: 45641000 279.878 120.897 182.566 427.264 57.3832 -85.0335 61.5127 42.9564 68.5852 PRESSAVG: 45641000 -33.4246 -9.21827 29.9368 -9.21827 44.0639 -12.2266 29.9368 -12.2266 24.9882 GPRESSAVG: 45641000 -31.7114 -7.78743 27.6699 -9.35767 43.5626 -12.2848 31.4067 -12.7246 24.3131 TIMING: 45641000 CPU: 67319.3, 0.00975063/step Wall: 67319.3, 0.00975063/step, 11.8064 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45641000 1836.3823 10407.0058 6804.7060 97.1892 -81395.9882 535.4143 0.0000 0.0000 24571.1206 -37144.1700 312.2530 -61715.2906 -36979.1191 310.6617 116.2902 135.2820 350208.7353 11.8758 12.0548 PRESSURE: 45641500 205.322 -60.2041 -24.713 -60.2041 430.416 -163.778 -24.713 -163.778 381.544 GPRESSURE: 45641500 166.612 -20.7242 -84.3589 -146.325 629.044 -236.751 132.18 -85.7531 343.393 PRESSAVG: 45641500 -4.48006 21.1616 -2.48369 21.1616 32.0598 -3.45479 -2.48369 -3.45479 6.60779 GPRESSAVG: 45641500 -5.38701 23.24 -1.84419 20.348 30.714 -4.56428 -3.10682 -1.41236 6.27728 TIMING: 45641500 CPU: 67324.1, 0.00968192/step Wall: 67324.1, 0.00968192/step, 11.7218 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45641500 1878.8227 10472.8853 6866.1200 84.7329 -81521.1408 667.3432 0.0000 0.0000 24367.1234 -37184.1133 309.6606 -61551.2367 -37006.1445 309.8160 339.0940 379.6828 349627.9214 11.3958 10.5347 PRESSURE: 45642000 -24.5267 12.3159 8.11796 12.3159 -159.933 131.14 8.11796 131.14 -81.0438 GPRESSURE: 45642000 -14.6233 -71.2655 -46.6096 -67.8404 90.23 31.4759 -30.8536 213.103 -246.332 PRESSAVG: 45642000 -18.3381 -17.022 8.57697 -17.022 -41.638 35.1337 8.57697 35.1337 -13.6146 GPRESSAVG: 45642000 -18.9438 -16.9385 9.25237 -16.936 -40.3907 34.5132 7.97779 34.7345 -14.9539 TIMING: 45642000 CPU: 67329, 0.00976242/step Wall: 67329, 0.00976242/step, 11.8179 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45642000 1893.8835 10418.5051 6842.4766 97.5087 -81228.1974 379.4408 0.0000 0.0000 24420.5246 -37175.8581 310.3392 -61596.3827 -36999.8932 310.3932 -88.5011 -56.9084 349858.8958 -24.5302 -24.7628 PRESSURE: 45642500 -289.768 -110.399 9.67183 -110.399 363.741 -52.4208 9.67183 -52.4208 525.241 GPRESSURE: 45642500 -139.227 162.115 -3.70652 -116.53 238.44 -16.5531 -71.8306 9.47223 485.08 PRESSAVG: 45642500 -13.4442 -2.59607 4.1352 -2.59607 -13.3175 -38.7872 4.1352 -38.7872 -1.61432 GPRESSAVG: 45642500 -14.7487 -4.85086 5.76138 -3.39477 -15.4211 -39.3925 5.07872 -40.3342 -0.384731 TIMING: 45642500 CPU: 67333.8, 0.00972033/step Wall: 67333.8, 0.00972033/step, 11.7657 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45642500 1871.0519 10277.1338 6888.3054 93.1223 -81544.3788 640.3025 0.0000 0.0000 24498.2443 -37276.2186 311.3269 -61774.4629 -37087.7829 309.8294 199.7381 194.7645 348609.2597 -9.4587 -10.1848 LDB: ============= START OF LOAD BALANCING ============== 67336 LDB: ============== END OF LOAD BALANCING =============== 67336 LDB: =============== DONE WITH MIGRATION ================ 67336 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67336.4 LDB: Largest compute 91 load 0.046458 is 14.0% of average load 0.331879 LDB: Average compute 0.012497 is 3.8% of average load 0.331879 LDB: TIME 67336.4 LOAD: AVG 0.331879 MAX 0.355901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67336.4 LOAD: AVG 0.331879 MAX 0.355901 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67336.4 LOAD: AVG 0.331879 MAX 0.350723 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67336.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67336.4 PRESSURE: 45643000 84.7717 -5.80347 -212.418 -5.80347 515.636 320.165 -212.418 320.165 -567.826 GPRESSURE: 45643000 31.2069 -71.1404 -285.266 56.842 553.457 173.969 -161.675 330.935 -498.196 PRESSAVG: 45643000 -82.2056 -56.9541 4.74023 -56.9541 67.9418 23.0294 4.74023 23.0294 -17.1397 GPRESSAVG: 45643000 -80.1614 -59.0439 4.68259 -57.5497 69.9791 24.1291 2.82973 24.4381 -18.1405 TIMING: 45643000 CPU: 67338.7, 0.00972115/step Wall: 67338.7, 0.00972115/step, 11.7653 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45643000 1916.3650 10389.2548 6895.3131 92.9315 -81511.3159 636.6972 0.0000 0.0000 24177.8293 -37402.9250 307.2550 -61580.7543 -37217.5798 310.0682 10.8603 28.8226 349766.0833 -10.4678 -9.4410 PRESSURE: 45643500 553.992 14.8677 -120.928 14.8677 -240.996 -439.771 -120.928 -439.771 43.1741 GPRESSURE: 45643500 447.775 -52.2027 -257.414 -34.2574 -69.0611 -425.574 27.8422 -488.68 29.7486 PRESSAVG: 45643500 49.5104 -23.4493 -34.9545 -23.4493 -41.9473 25.801 -34.9545 25.801 18.3353 GPRESSAVG: 45643500 48.6785 -22.7303 -33.2528 -23.5845 -41.5105 26.1593 -33.7382 24.4504 17.1835 TIMING: 45643500 CPU: 67343.6, 0.00973923/step Wall: 67343.6, 0.00973923/step, 11.7858 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45643500 1975.1253 10440.3991 6823.5965 88.6311 -81908.2670 911.1136 0.0000 0.0000 24371.9575 -37297.4439 309.7220 -61669.4014 -37124.7970 309.1543 118.7235 136.1543 349557.7211 8.6328 8.1172 PRESSURE: 45644000 255.562 127.622 -226.042 127.622 -627.19 92.7768 -226.042 92.7768 -576.592 GPRESSURE: 45644000 252.061 257.182 -160.867 116.915 -776.819 -127.294 -11.9182 352.927 -410.803 PRESSAVG: 45644000 78.7459 55.2207 -4.18726 55.2207 -102.883 79.407 -4.18726 79.407 10.7265 GPRESSAVG: 45644000 78.5628 56.7952 -5.42976 54.0804 -104.601 77.8613 -1.15458 81.3562 10.5838 TIMING: 45644000 CPU: 67348.4, 0.00975005/step Wall: 67348.4, 0.00975005/step, 11.7976 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45644000 1913.4363 10465.7290 6948.9329 85.1288 -81522.1986 495.3166 0.0000 0.0000 24308.6077 -37305.0473 308.9170 -61613.6551 -37123.3321 309.9773 -316.0731 -311.8535 350053.4452 -4.4701 -5.1516 LDB: ============= START OF LOAD BALANCING ============== 67351.6 LDB: ============== END OF LOAD BALANCING =============== 67351.6 LDB: =============== DONE WITH MIGRATION ================ 67351.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67352 LDB: Largest compute 95 load 0.043404 is 13.2% of average load 0.328005 LDB: Average compute 0.012428 is 3.8% of average load 0.328005 LDB: TIME 67352 LOAD: AVG 0.328005 MAX 0.351806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67352 LOAD: AVG 0.328005 MAX 0.351806 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67352 LOAD: AVG 0.328005 MAX 0.346795 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67352 LDB: =============== DONE WITH MIGRATION ================ 67352 Info: useSync: 1 useProxySync: 0 PRESSURE: 45644500 -306.659 -288.192 -42.7829 -288.192 -47.118 314.837 -42.7829 314.837 -84.2928 GPRESSURE: 45644500 -259.596 -392.091 -236.38 -163.982 -66.021 433.208 -92.4547 305.567 -64.4531 PRESSAVG: 45644500 108.062 -86.0624 1.1816 -86.0624 -67.4891 -6.23426 1.1816 -6.23426 -2.31736 GPRESSAVG: 45644500 107.544 -85.977 1.79263 -84.5391 -67.3568 -5.56998 -1.07592 -7.25549 -2.2709 TIMING: 45644500 CPU: 67353.3, 0.00973779/step Wall: 67353.3, 0.00973779/step, 11.7814 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45644500 1934.4724 10402.0745 6861.7399 79.6329 -81365.9134 591.2053 0.0000 0.0000 24461.9813 -37034.8071 310.8660 -61496.7883 -36859.6986 309.5464 -146.0233 -130.0234 350012.5171 12.7519 12.6388 PRESSURE: 45645000 -867.846 -171.82 5.78161 -171.82 -841.677 -3.47291 5.78161 -3.47291 -647.152 GPRESSURE: 45645000 -749.351 -60.0381 -116.3 -119.144 -718.337 -74.2553 43.9333 10.1934 -764.94 PRESSAVG: 45645000 30.8994 -35.2753 15.7826 -35.2753 -32.522 21.6505 15.7826 21.6505 7.74336 GPRESSAVG: 45645000 31.7407 -35.7529 14.1199 -35.2072 -34.2755 20.107 14.8232 24.3011 7.78431 TIMING: 45645000 CPU: 67358.1, 0.00961366/step Wall: 67358.1, 0.00961365/step, 11.6299 hours remaining, 3951.605469 MB of memory 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 1930.5425 10436.3314 6843.4419 82.1009 -81308.0618 524.9071 0.0000 0.0000 24444.6219 -37046.1160 310.6454 -61490.7379 -36865.4566 310.0594 -785.5584 -744.2093 351072.8798 2.0403 1.7498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45645000 WRITING COORDINATES TO DCD FILE AT STEP 45645000 WRITING COORDINATES TO RESTART FILE AT STEP 45645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45645500 -352.02 -168.001 -151.648 -168.001 -151.062 62.0123 -151.648 62.0123 -129.469 GPRESSURE: 45645500 -359.751 -4.81429 8.63613 -143.951 -139.109 -63.246 -49.9029 -55.2066 -35.6699 PRESSAVG: 45645500 -43.2702 -6.16282 -10.2355 -6.16282 -3.13327 -62.7131 -10.2355 -62.7131 23.6918 GPRESSAVG: 45645500 -43.4933 -6.37988 -10.388 -8.67724 -3.0694 -62.7142 -9.04055 -65.6449 22.8678 TIMING: 45645500 CPU: 67363, 0.00978433/step Wall: 67363, 0.00978433/step, 11.835 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45645500 1910.8411 10419.9526 6833.0028 101.0761 -81375.0535 590.3948 0.0000 0.0000 24351.6330 -37168.1530 309.4637 -61519.7860 -36977.2424 309.7907 -210.8503 -178.1765 351221.6013 -7.5706 -7.8983 LDB: ============= START OF LOAD BALANCING ============== 67367.1 LDB: ============== END OF LOAD BALANCING =============== 67367.1 LDB: =============== DONE WITH MIGRATION ================ 67367.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67367.5 LDB: Largest compute 95 load 0.045565 is 13.9% of average load 0.328472 LDB: Average compute 0.012433 is 3.8% of average load 0.328472 LDB: TIME 67367.5 LOAD: AVG 0.328472 MAX 0.352375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67367.5 LOAD: AVG 0.328472 MAX 0.352375 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67367.5 LOAD: AVG 0.328472 MAX 0.347639 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67367.5 LDB: =============== DONE WITH MIGRATION ================ 67367.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45646000 -38.6681 -399.708 398.582 -399.708 -207.545 26.9209 398.582 26.9209 23.834 GPRESSURE: 45646000 -12.7576 -238.433 265.391 -396.377 -86.733 61.4229 490.926 109.849 -51.0429 PRESSAVG: 45646000 20.8637 -12.5255 40.5423 -12.5255 40.2207 -25.7424 40.5423 -25.7424 -0.64333 GPRESSAVG: 45646000 22.3928 -10.9986 40.5925 -10.7185 38.8638 -24.1672 39.9888 -25.1228 -0.839691 TIMING: 45646000 CPU: 67367.9, 0.00971352/step Wall: 67367.9, 0.00971352/step, 11.748 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45646000 1971.2523 10370.4040 6855.5460 94.3766 -81111.4103 545.6894 0.0000 0.0000 24466.2157 -36807.9262 310.9199 -61274.1419 -36628.5001 310.4614 -74.1264 -50.1778 349969.1360 20.1470 20.1390 PRESSURE: 45646500 585.134 122.507 -36.3727 122.507 642.641 41.4262 -36.3727 41.4262 428.989 GPRESSURE: 45646500 749.558 183.509 -123.651 241.178 594.852 58.8134 -35.9667 -69.7679 356.856 PRESSAVG: 45646500 21.3467 -6.432 14.2373 -6.432 -36.7412 -40.6528 14.2373 -40.6528 -0.468166 GPRESSAVG: 45646500 20.0482 -6.49062 15.5347 -5.62908 -34.6516 -39.3361 14.3348 -41.3886 0.506446 TIMING: 45646500 CPU: 67372.7, 0.00964838/step Wall: 67372.7, 0.00964838/step, 11.6678 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45646500 1869.7529 10428.8171 6899.4827 91.0880 -81444.9909 882.5325 0.0000 0.0000 24421.8840 -36851.4338 310.3565 -61273.3179 -36672.5054 311.0472 552.2545 567.0888 350414.3426 -5.2876 -4.6990 PRESSURE: 45647000 306.776 134.878 71.4381 134.878 -31.9261 109.668 71.4381 109.668 207.157 GPRESSURE: 45647000 334.505 101.907 74.1406 218.233 116.039 80.1825 308.475 87.499 43.72 PRESSAVG: 45647000 17.442 3.20352 -21.7516 3.20352 -63.1562 12.0401 -21.7516 12.0401 8.22527 GPRESSAVG: 45647000 19.8241 2.47009 -23.7488 6.02736 -64.0805 13.6045 -20.158 10.0626 9.04803 TIMING: 45647000 CPU: 67377.5, 0.00964618/step Wall: 67377.5, 0.00964618/step, 11.6638 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45647000 1842.7889 10403.1113 6913.3446 81.6281 -81368.2798 817.3487 0.0000 0.0000 24362.2791 -36947.7791 309.5990 -61310.0582 -36771.3199 311.1534 160.6692 164.7547 350805.6786 -12.4963 -11.7361 LDB: ============= START OF LOAD BALANCING ============== 67382.6 LDB: ============== END OF LOAD BALANCING =============== 67382.6 LDB: =============== DONE WITH MIGRATION ================ 67382.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67383 LDB: Largest compute 95 load 0.047639 is 14.5% of average load 0.329245 LDB: Average compute 0.012456 is 3.8% of average load 0.329245 LDB: TIME 67383 LOAD: AVG 0.329245 MAX 0.359138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67383 LOAD: AVG 0.329245 MAX 0.359138 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67383 LOAD: AVG 0.329245 MAX 0.348606 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67383 LDB: =============== DONE WITH MIGRATION ================ 67383 Info: useSync: 1 useProxySync: 0 PRESSURE: 45647500 231.552 -28.7127 -109.114 -28.7127 558.219 -303.859 -109.114 -303.859 -262.109 GPRESSURE: 45647500 278.147 -126.561 -93.6893 66.372 644.911 -326.887 -239.125 -535.755 -282.882 PRESSAVG: 45647500 -16.2584 -4.23368 39.9846 -4.23368 -31.6719 9.81498 39.9846 9.81498 3.95853 GPRESSAVG: 45647500 -15.3156 -2.82441 40.946 -8.03875 -31.9019 9.31734 37.8107 12.0742 4.61239 TIMING: 45647500 CPU: 67382.3, 0.00963361/step Wall: 67382.3, 0.00963361/step, 11.6473 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45647500 1929.7895 10329.3495 6868.0930 82.2887 -81634.9894 844.2465 0.0000 0.0000 24601.9327 -36979.2895 312.6446 -61581.2222 -36791.8345 310.8468 175.8873 213.3917 349683.8867 -14.6573 -14.2017 PRESSURE: 45648000 -428.369 -175.821 -205.285 -175.821 -36.4872 -160.552 -205.285 -160.552 -488.938 GPRESSURE: 45648000 -410.286 -95.6321 -178.284 -324.788 -27.561 -67.3407 -202.523 -12.6926 -408.259 PRESSAVG: 45648000 23.7123 13.9692 -19.3415 13.9692 -4.44892 -38.2155 -19.3415 -38.2155 7.87436 GPRESSAVG: 45648000 22.2864 11.1571 -19.5562 17.0122 -5.214 -38.5884 -18.249 -38.4346 8.05389 TIMING: 45648000 CPU: 67387.2, 0.00966336/step Wall: 67387.2, 0.00966336/step, 11.6819 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45648000 1926.4782 10493.9834 6873.0030 86.1087 -81250.7177 348.5657 0.0000 0.0000 24595.7424 -36926.8362 312.5659 -61522.5786 -36743.5576 311.4495 -317.9314 -282.0352 349032.6835 9.0459 8.3754 PRESSURE: 45648500 358.756 169.638 305.985 169.638 276.783 354.941 305.985 354.941 409.099 GPRESSURE: 45648500 380.467 201.303 238.491 108.75 327.494 335.933 233.071 94.3418 420.047 PRESSAVG: 45648500 22.3189 -28.7152 7.6076 -28.7152 27.1319 -1.17339 7.6076 -1.17339 -8.99166 GPRESSAVG: 45648500 23.3843 -28.6225 7.6223 -27.4222 26.887 -0.485943 6.47038 -2.03123 -8.35863 TIMING: 45648500 CPU: 67392, 0.0097141/step Wall: 67392, 0.0097141/step, 11.7419 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45648500 1869.2256 10371.0948 6910.5001 90.5228 -81666.7346 746.2092 0.0000 0.0000 24197.8668 -37481.3153 307.5096 -61679.1821 -37311.9247 309.5984 348.2124 376.0026 349473.9319 13.4864 13.9709 LDB: ============= START OF LOAD BALANCING ============== 67398.1 LDB: ============== END OF LOAD BALANCING =============== 67398.1 LDB: =============== DONE WITH MIGRATION ================ 67398.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67398.5 LDB: Largest compute 2527 load 0.043420 is 13.1% of average load 0.330193 LDB: Average compute 0.012511 is 3.8% of average load 0.330193 LDB: TIME 67398.5 LOAD: AVG 0.330193 MAX 0.356625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67398.5 LOAD: AVG 0.330193 MAX 0.356625 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67398.5 LOAD: AVG 0.330193 MAX 0.349846 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67398.5 LDB: =============== DONE WITH MIGRATION ================ 67398.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45649000 43.8857 6.23581 -159.668 6.23581 183.758 116.971 -159.668 116.971 -7.74528 GPRESSURE: 45649000 93.1574 24.137 -196.804 -30.1638 78.9382 109.962 -63.0907 -96.9557 122.678 PRESSAVG: 45649000 59.2457 -42.0049 20.1351 -42.0049 -54.2832 -17.0232 20.1351 -17.0232 3.94697 GPRESSAVG: 45649000 57.7705 -40.6714 20.1466 -41.0752 -54.2254 -16.9743 21.0097 -17.494 3.95574 TIMING: 45649000 CPU: 67396.9, 0.0097613/step Wall: 67396.9, 0.0097613/step, 11.7976 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45649000 1899.7430 10360.8868 6827.5505 82.0206 -81480.4902 641.9041 0.0000 0.0000 24350.0799 -37318.3053 309.4440 -61668.3852 -37137.4635 308.9433 73.2995 98.2580 349128.0061 2.9698 2.5003 PRESSURE: 45649500 -50.4862 -91.725 133.193 -91.725 -192.481 251.283 133.193 251.283 -146.172 GPRESSURE: 45649500 119.754 -208.806 221.795 -47.4533 -235.302 174.917 160.091 197.19 -148.936 PRESSAVG: 45649500 -24.8555 -36.3428 -7.6847 -36.3428 -4.18448 -46.0452 -7.6847 -46.0452 25.4294 GPRESSAVG: 45649500 -24.1341 -35.4391 -7.08197 -37.3359 -4.78324 -47.6029 -7.25264 -43.8024 26.6416 TIMING: 45649500 CPU: 67401.8, 0.00972561/step Wall: 67401.8, 0.00972561/step, 11.7531 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45649500 1931.1354 10475.3036 6934.6317 82.4778 -81269.3935 410.3619 0.0000 0.0000 24284.3031 -37151.1799 308.6081 -61435.4830 -36967.1062 309.0762 -129.7132 -88.1615 349793.8029 -1.2035 -0.7586 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 -209.293 58.2957 42.2497 58.2957 -278.286 93.6681 42.2497 93.6681 107.784 GPRESSURE: 45650000 -56.8151 31.391 164.782 107.778 -285.028 36.1721 -42.9585 -40.0439 58.9877 PRESSAVG: 45650000 37.8508 4.01597 46.5259 4.01597 -19.867 -3.88805 46.5259 -3.88805 -20.8836 GPRESSAVG: 45650000 40.7942 5.29871 47.515 3.14585 -21.6862 -3.40769 43.9776 -5.29808 -23.0072 TIMING: 45650000 CPU: 67406.6, 0.00973203/step Wall: 67406.6, 0.00973204/step, 11.7595 hours remaining, 3951.605469 MB of memory 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 1900.0754 10449.4863 6848.3148 92.6485 -81439.8227 457.8275 0.0000 0.0000 24607.3618 -37084.1084 312.7136 -61691.4702 -36896.9852 310.3570 -126.5983 -94.2852 350970.1411 -0.9666 -1.2997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45650000 PRESSURE: 45650500 -363.641 18.4596 -328.008 18.4596 193.753 184.305 -328.008 184.305 -333.08 GPRESSURE: 45650500 -306.05 -103.842 -237.507 5.91421 122.388 150.524 -397.265 158.975 -223.051 PRESSAVG: 45650500 43.3712 -12.7492 -7.41858 -12.7492 23.5465 0.104611 -7.41858 0.104611 -10.1378 GPRESSAVG: 45650500 42.0911 -12.6616 -7.24938 -12.1471 24.4067 -1.01463 -9.44006 1.08448 -9.76543 TIMING: 45650500 CPU: 67411.5, 0.00971203/step Wall: 67411.5, 0.00971203/step, 11.734 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45650500 1883.3465 10436.3702 6901.7328 106.4909 -81422.4182 549.1534 0.0000 0.0000 24179.7327 -37365.5917 307.2792 -61545.3244 -37201.2023 309.8636 -167.6558 -135.5708 348469.7905 18.9266 18.9108 LDB: ============= START OF LOAD BALANCING ============== 67413.7 LDB: ============== END OF LOAD BALANCING =============== 67413.7 LDB: =============== DONE WITH MIGRATION ================ 67413.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67414.1 LDB: Largest compute 2523 load 0.045553 is 13.7% of average load 0.332426 LDB: Average compute 0.012530 is 3.8% of average load 0.332426 LDB: TIME 67414.1 LOAD: AVG 0.332426 MAX 0.351509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67414.1 LOAD: AVG 0.332426 MAX 0.351509 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67414.1 LOAD: AVG 0.332426 MAX 0.351509 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67414.1 LDB: =============== DONE WITH MIGRATION ================ 67414.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45651000 -561.394 -159.573 -4.08387 -159.573 156.81 -53.3967 -4.08387 -53.3967 -763.905 GPRESSURE: 45651000 -354.762 -343.354 -35.0046 -301.481 70.47 49.5582 -194.667 -39.5323 -808.766 PRESSAVG: 45651000 7.20315 -33.3106 -1.36217 -33.3106 -41.9944 -4.43621 -1.36217 -4.43621 19.4891 GPRESSAVG: 45651000 6.77681 -34.5859 -1.20833 -33.2348 -42.0393 -5.7603 -2.04814 -4.77514 18.8906 TIMING: 45651000 CPU: 67416.3, 0.00970461/step Wall: 67416.3, 0.00970461/step, 11.7237 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45651000 1925.9635 10487.9668 6897.1704 93.3595 -81734.1286 704.1601 0.0000 0.0000 24198.4067 -37427.1015 307.5165 -61625.5082 -37239.2330 308.9677 -389.4962 -364.3527 349556.2404 -5.1007 -5.4573 PRESSURE: 45651500 244.158 139.604 1.06877 139.604 62.5535 -65.7036 1.06877 -65.7036 -172.121 GPRESSURE: 45651500 233.003 -35.5499 58.0451 43.6684 70.718 -279.03 -41.6237 -59.2869 -186.328 PRESSAVG: 45651500 9.67859 -12.3821 -5.16402 -12.3821 -42.7185 -2.05727 -5.16402 -2.05727 6.9836 GPRESSAVG: 45651500 10.5843 -11.1922 -7.06827 -13.5605 -43.6369 -2.13855 -3.99678 -0.865078 7.04655 TIMING: 45651500 CPU: 67421.2, 0.00972384/step Wall: 67421.2, 0.00972384/step, 11.7456 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45651500 1933.4862 10465.8158 6893.9373 98.8739 -81616.7588 507.5662 0.0000 0.0000 24281.9282 -37435.1512 308.5779 -61717.0795 -37249.7706 309.5707 44.8636 39.1308 346953.4321 -8.6854 -8.6687 PRESSURE: 45652000 -84.3651 -364.09 -38.5476 -364.09 265.999 32.6125 -38.5476 32.6125 20.3992 GPRESSURE: 45652000 -189.977 -339.778 -65.0106 -273.45 390.453 -44.2792 -139.437 64.2587 -4.71007 PRESSAVG: 45652000 102.628 -29.7399 14.7655 -29.7399 -54.186 -44.0995 14.7655 -44.0995 8.22013 GPRESSAVG: 45652000 103.888 -31.2068 13.5862 -29.1386 -51.2038 -43.6698 15.8754 -45.1864 8.63757 TIMING: 45652000 CPU: 67426.1, 0.009735/step Wall: 67426.1, 0.009735/step, 11.7577 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45652000 1920.6400 10400.9988 6879.0012 90.6285 -81807.5404 730.8931 0.0000 0.0000 24378.5190 -37406.8597 309.8054 -61785.3787 -37224.1407 309.5435 67.3444 65.2554 347977.5467 18.8873 20.4407 LDB: ============= START OF LOAD BALANCING ============== 67429.2 LDB: ============== END OF LOAD BALANCING =============== 67429.2 LDB: =============== DONE WITH MIGRATION ================ 67429.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67429.6 LDB: Largest compute 2528 load 0.044346 is 13.4% of average load 0.330049 LDB: Average compute 0.012459 is 3.8% of average load 0.330049 LDB: TIME 67429.6 LOAD: AVG 0.330049 MAX 0.354796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67429.6 LOAD: AVG 0.330049 MAX 0.354796 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67429.6 LOAD: AVG 0.330049 MAX 0.348398 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67429.6 LDB: =============== DONE WITH MIGRATION ================ 67429.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45652500 -342.232 226.436 -103.338 226.436 -1010.8 -119.348 -103.338 -119.348 -314.755 GPRESSURE: 45652500 -362.665 228.722 -5.76291 164.911 -1025.94 -17.1534 -37.5946 -82.2887 -249.568 PRESSAVG: 45652500 31.403 -58.1004 61.6899 -58.1004 24.3241 -23.9395 61.6899 -23.9395 -28.4641 GPRESSAVG: 45652500 30.7303 -57.5522 63.1049 -56.785 23.0847 -25.0003 61.7533 -23.2564 -30.1592 TIMING: 45652500 CPU: 67430.9, 0.00969223/step Wall: 67430.9, 0.00969223/step, 11.7047 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45652500 1909.3429 10339.7339 6854.2244 86.8974 -81253.8444 256.8288 0.0000 0.0000 24404.3222 -37402.4949 310.1333 -61806.8171 -37227.7492 309.7454 -555.9296 -546.0574 349062.8586 9.0877 7.8853 PRESSURE: 45653000 447.445 191.043 -13.3768 191.043 131.238 -53.2862 -13.3768 -53.2862 305.847 GPRESSURE: 45653000 481.524 185.902 -127.537 216.677 144.145 -20.2227 21.2711 -144.591 258.525 PRESSAVG: 45653000 -58.4206 54.6607 86.1069 54.6607 18.5097 -7.28926 86.1069 -7.28926 2.06528 GPRESSAVG: 45653000 -57.5147 55.6939 85.4214 51.6699 18.5748 -7.05951 85.8985 -7.40551 0.211285 TIMING: 45653000 CPU: 67435.8, 0.0097169/step Wall: 67435.8, 0.0097169/step, 11.7332 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45653000 1927.4171 10466.0993 6840.1316 83.8421 -81354.5319 618.7662 0.0000 0.0000 24157.5313 -37260.7443 306.9971 -61418.2756 -37083.8448 309.0976 294.8434 294.7314 349450.8923 -12.6152 -12.9096 PRESSURE: 45653500 541.667 112.987 16.2904 112.987 145.32 -19.1519 16.2904 -19.1519 76.462 GPRESSURE: 45653500 505.837 -7.78335 -152.184 -27.9258 126.427 52.6529 -170.341 8.40534 167.194 PRESSAVG: 45653500 -32.1038 39.8142 -45.8015 39.8142 -11.8401 -27.3274 -45.8015 -27.3274 33.5691 GPRESSAVG: 45653500 -33.681 39.8759 -45.0806 39.9638 -9.90986 -28.1797 -46.6187 -27.1139 34.7319 TIMING: 45653500 CPU: 67440.6, 0.00972344/step Wall: 67440.6, 0.00972344/step, 11.7397 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45653500 1891.7248 10400.3919 6871.0184 90.3709 -81396.1505 674.7848 0.0000 0.0000 24593.3352 -36874.5246 312.5353 -61467.8598 -36691.2831 311.6464 254.4828 266.4859 350648.0566 -3.4583 -2.9530 LDB: ============= START OF LOAD BALANCING ============== 67444.8 LDB: ============== END OF LOAD BALANCING =============== 67444.8 LDB: =============== DONE WITH MIGRATION ================ 67444.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67445.2 LDB: Largest compute 2514 load 0.046103 is 13.9% of average load 0.331893 LDB: Average compute 0.012482 is 3.8% of average load 0.331893 LDB: TIME 67445.2 LOAD: AVG 0.331893 MAX 0.359148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67445.2 LOAD: AVG 0.331893 MAX 0.359148 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67445.2 LOAD: AVG 0.331893 MAX 0.351581 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67445.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67445.2 PRESSURE: 45654000 -570.149 -230.181 -237.731 -230.181 -331.281 17.866 -237.731 17.866 -23.8702 GPRESSURE: 45654000 -499.306 -391.8 -138.553 -223.829 -370.753 -74.215 -160.291 190.308 3.44257 PRESSAVG: 45654000 14.936 -1.1674 -2.76772 -1.1674 -21.5179 -12.9113 -2.76772 -12.9113 8.0073 GPRESSAVG: 45654000 18.0783 -1.4425 -2.46106 -1.35464 -21.8055 -12.0792 -2.34117 -13.1568 6.58031 TIMING: 45654000 CPU: 67445.5, 0.00970873/step Wall: 67445.5, 0.00970873/step, 11.7206 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45654000 1950.4937 10503.9030 6907.5379 86.4578 -81645.3334 656.6959 0.0000 0.0000 24369.5203 -37170.7248 309.6910 -61540.2451 -37000.5336 310.8948 -308.4334 -288.8722 349264.0376 0.4751 0.9510 PRESSURE: 45654500 -380.619 71.3306 -290.501 71.3306 -897.519 277.331 -290.501 277.331 278.607 GPRESSURE: 45654500 -193.651 -48.3755 -299.787 100.996 -874.685 290.191 -292.031 125.407 118.719 PRESSAVG: 45654500 -9.2081 26.5186 -6.28192 26.5186 14.2717 27.4404 -6.28192 27.4404 -7.70452 GPRESSAVG: 45654500 -6.91413 26.5177 -7.21038 26.0962 14.3082 28.5093 -5.02786 28.3908 -9.40343 TIMING: 45654500 CPU: 67450.4, 0.00976918/step Wall: 67450.4, 0.00976918/step, 11.7922 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45654500 1912.8347 10404.7633 6811.2384 87.9068 -81343.3978 443.2097 0.0000 0.0000 24356.4063 -37327.0386 309.5244 -61683.4449 -37151.9251 309.6485 -333.1768 -316.5389 350210.8865 -0.8803 -0.6698 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 145.966 107.014 -568.288 107.014 -178.541 15.3177 -568.288 15.3177 -286.491 GPRESSURE: 45655000 141.001 85.7774 -551.042 107.74 -168.794 -36.2905 -475.988 204.8 -148.212 PRESSAVG: 45655000 -49.141 38.0126 -34.7093 38.0126 -60.7576 -22.0493 -34.7093 -22.0493 8.66621 GPRESSAVG: 45655000 -48.9344 36.9911 -33.8542 37.5451 -62.1952 -22.7888 -34.5598 -20.6627 10.4886 TIMING: 45655000 CPU: 67455.3, 0.00985646/step Wall: 67455.3, 0.00985646/step, 11.8962 hours remaining, 3951.605469 MB of memory 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 1951.0672 10451.7387 6796.1858 80.3484 -81777.3849 814.3258 0.0000 0.0000 24094.2023 -37589.5167 306.1923 -61683.7190 -37419.6954 308.8316 -106.3553 -58.6685 350196.8401 -33.7441 -33.5470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45655000 LDB: ============= START OF LOAD BALANCING ============== 67460.4 LDB: ============== END OF LOAD BALANCING =============== 67460.4 LDB: =============== DONE WITH MIGRATION ================ 67460.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67460.8 LDB: Largest compute 2504 load 0.046712 is 14.2% of average load 0.329968 LDB: Average compute 0.012497 is 3.8% of average load 0.329968 LDB: TIME 67460.8 LOAD: AVG 0.329968 MAX 0.356107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67460.8 LOAD: AVG 0.329968 MAX 0.356107 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67460.8 LOAD: AVG 0.329968 MAX 0.349402 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67460.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67460.8 PRESSURE: 45655500 239.904 -13.7379 -548.507 -13.7379 -277.086 -302.686 -548.507 -302.686 -32.3277 GPRESSURE: 45655500 237.124 -166.047 -423.378 136.301 -166.984 -259.487 -343.324 -362.962 -125.369 PRESSAVG: 45655500 18.6549 -22.7473 3.74469 -22.7473 2.58543 -74.5351 3.74469 -74.5351 30.2696 GPRESSAVG: 45655500 17.9347 -23.3352 5.55304 -22.7843 3.66553 -73.7804 4.22631 -75.5765 30.0211 TIMING: 45655500 CPU: 67460.2, 0.00973314/step Wall: 67460.2, 0.00973314/step, 11.746 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45655500 1881.9952 10435.8886 6844.1207 92.1209 -81677.7331 618.4935 0.0000 0.0000 24328.0268 -37477.0875 309.1637 -61805.1143 -37294.4173 308.7673 -23.1699 -18.4099 350120.0283 17.1700 17.2071 PRESSURE: 45656000 -92.2761 -171.389 12.4996 -171.389 282.842 -266.652 12.4996 -266.652 240.205 GPRESSURE: 45656000 6.66368 -204.926 63.4011 -3.63663 290.224 -215.089 4.68153 -32.2266 236.494 PRESSAVG: 45656000 6.28048 15.0924 32.3004 15.0924 -39.1317 -107.151 32.3004 -107.151 8.60302 GPRESSAVG: 45656000 6.15736 14.9789 30.9351 14.1852 -41.1748 -107.77 33.3226 -108.573 9.83492 TIMING: 45656000 CPU: 67465, 0.00965994/step Wall: 67465, 0.00965994/step, 11.6563 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45656000 1898.9587 10521.9655 6816.0337 91.9059 -81620.3305 667.2067 0.0000 0.0000 24543.7860 -37080.4741 311.9056 -61624.2601 -36902.3665 310.1106 143.5903 177.7939 349060.7591 -8.0827 -8.3942 PRESSURE: 45656500 -428.839 -378.283 -191.01 -378.283 -156.621 140.594 -191.01 140.594 493.648 GPRESSURE: 45656500 -157.314 -512.748 -297.92 -227.222 -231.321 146.033 -107.499 120.924 328.629 PRESSAVG: 45656500 -56.4925 9.1272 -37.8937 9.1272 48.4657 -6.05653 -37.8937 -6.05653 30.8092 GPRESSAVG: 45656500 -54.3985 8.61616 -37.7566 10.2734 48.7536 -7.89196 -37.4069 -4.24068 29.767 TIMING: 45656500 CPU: 67469.9, 0.00971489/step Wall: 67469.9, 0.00971489/step, 11.7213 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45656500 1868.7028 10420.7426 6884.1305 87.8509 -80970.5877 310.5715 0.0000 0.0000 24289.6568 -37108.9326 308.6761 -61398.5894 -36931.5758 310.9743 -30.6037 -20.0020 350175.0008 7.5941 8.0407 LDB: ============= START OF LOAD BALANCING ============== 67475.9 LDB: ============== END OF LOAD BALANCING =============== 67475.9 LDB: =============== DONE WITH MIGRATION ================ 67475.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67476.3 LDB: Largest compute 2504 load 0.045195 is 13.7% of average load 0.329775 LDB: Average compute 0.012438 is 3.8% of average load 0.329775 LDB: TIME 67476.3 LOAD: AVG 0.329775 MAX 0.356394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67476.3 LOAD: AVG 0.329775 MAX 0.356394 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67476.3 LOAD: AVG 0.329775 MAX 0.348673 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67476.3 LDB: =============== DONE WITH MIGRATION ================ 67476.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45657000 -441.46 -7.5515 -198.576 -7.5515 329.431 122.638 -198.576 122.638 159.947 GPRESSURE: 45657000 -347.915 -166.704 -169.086 2.64402 190.65 100.954 -151.701 141.018 214.098 PRESSAVG: 45657000 -28.6244 -43.4198 -23.6382 -43.4198 50.8032 -21.1934 -23.6382 -21.1934 -30.4374 GPRESSAVG: 45657000 -28.3043 -44.0739 -23.7406 -43.0817 50.1565 -18.7366 -24.9676 -21.492 -31.7395 TIMING: 45657000 CPU: 67474.7, 0.00976252/step Wall: 67474.7, 0.00976252/step, 11.7774 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45657000 1843.0078 10465.8779 6855.5992 108.1288 -80908.0761 394.5953 0.0000 0.0000 24234.2175 -37006.6496 307.9716 -61240.8671 -36839.4181 309.8911 15.9724 18.9445 351179.7796 -2.7529 -3.2958 PRESSURE: 45657500 -283.66 39.7264 -298.265 39.7264 470.578 -52.5369 -298.265 -52.5369 -784.188 GPRESSURE: 45657500 -170.538 -17.5356 -226.233 -48.118 188.417 181.725 -341.35 5.70787 -613.41 PRESSAVG: 45657500 -25.5946 9.82257 -36.1645 9.82257 -16.8942 24.0487 -36.1645 24.0487 -45.9406 GPRESSAVG: 45657500 -25.2352 11.0711 -36.2604 8.54362 -18.6183 25.7313 -35.676 22.309 -43.8997 TIMING: 45657500 CPU: 67479.6, 0.00966941/step Wall: 67479.6, 0.00966941/step, 11.6637 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45657500 1904.2747 10440.9920 6849.0930 83.9618 -81358.6916 417.5702 0.0000 0.0000 24607.1610 -37055.6389 312.7110 -61662.7998 -36874.1103 311.4038 -199.0902 -198.5106 349972.0883 -29.4765 -29.2511 PRESSURE: 45658000 203.94 -352.384 -115.204 -352.384 77.3417 -296.64 -115.204 -296.64 -190.275 GPRESSURE: 45658000 269.226 -283.933 23.3443 -238.016 97.1802 -204.595 -331.944 -163.358 -102.235 PRESSAVG: 45658000 -16.3122 -19.9059 10.8345 -19.9059 36.9739 -39.8915 10.8345 -39.8915 3.41779 GPRESSAVG: 45658000 -17.1409 -19.3786 11.5199 -19.8717 34.9303 -40.3835 11.5889 -37.1215 4.39341 TIMING: 45658000 CPU: 67484.5, 0.00975848/step Wall: 67484.5, 0.00975848/step, 11.7698 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45658000 1936.3905 10484.5608 6860.6432 100.5608 -81354.1089 487.6984 0.0000 0.0000 24455.0045 -37029.2508 310.7774 -61484.2553 -36847.4821 310.0988 30.3358 88.0571 350251.9055 8.0265 7.3943 PRESSURE: 45658500 70.7677 193.236 174.839 193.236 -0.835547 -119.359 174.839 -119.359 -351.806 GPRESSURE: 45658500 -79.3388 390.27 105.118 319.792 205.485 -171.834 74.1758 6.22425 -297.361 PRESSAVG: 45658500 10.087 7.24602 30.7474 7.24602 42.5461 18.6593 30.7474 18.6593 -6.23108 GPRESSAVG: 45658500 9.23945 4.7258 31.673 7.90027 41.9554 17.9891 33.2175 17.6327 -4.91017 TIMING: 45658500 CPU: 67489.3, 0.00973868/step Wall: 67489.3, 0.00973868/step, 11.7446 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45658500 1907.2538 10508.9399 6909.0556 101.7813 -81256.2430 536.6687 0.0000 0.0000 24273.7261 -37018.8177 308.4737 -61292.5438 -36845.5140 311.1376 -93.9578 -57.0716 350301.0183 15.4673 15.4282 LDB: ============= START OF LOAD BALANCING ============== 67491.5 LDB: ============== END OF LOAD BALANCING =============== 67491.5 LDB: =============== DONE WITH MIGRATION ================ 67491.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67491.9 LDB: Largest compute 2514 load 0.044289 is 13.5% of average load 0.329205 LDB: Average compute 0.012452 is 3.8% of average load 0.329205 LDB: TIME 67491.9 LOAD: AVG 0.329205 MAX 0.35995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67491.9 LOAD: AVG 0.329205 MAX 0.35995 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67491.9 LOAD: AVG 0.329205 MAX 0.347443 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67491.9 LDB: =============== DONE WITH MIGRATION ================ 67491.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45659000 95.9398 86.8853 88.5355 86.8853 242.476 79.6948 88.5355 79.6948 121.018 GPRESSURE: 45659000 159.072 149.174 103.68 182.551 397.369 104.788 128.933 199.432 31.7461 PRESSAVG: 45659000 55.2386 20.889 -0.387135 20.889 -10.8736 31.1171 -0.387135 31.1171 -11.7645 GPRESSAVG: 45659000 55.2084 18.3802 1.43473 21.0246 -11.9234 32.1812 -0.571291 30.9576 -12.2045 TIMING: 45659000 CPU: 67494.2, 0.00979305/step Wall: 67494.2, 0.00979305/step, 11.8088 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45659000 1945.4170 10397.1642 6848.5361 82.4818 -81230.9464 574.0010 0.0000 0.0000 24323.0829 -37060.2633 309.1009 -61383.3463 -36882.5405 310.6434 153.1444 196.0624 349431.2061 10.8668 10.3601 PRESSURE: 45659500 10.0068 -71.1305 152.867 -71.1305 -140.378 55.0088 152.867 55.0088 -546.473 GPRESSURE: 45659500 100.863 -128.433 216.584 -114.762 -197.177 0.866421 318.528 89.7141 -535.033 PRESSAVG: 45659500 -20.5644 33.3822 23.7183 33.3822 59.2695 47.4635 23.7183 47.4635 7.50291 GPRESSAVG: 45659500 -20.5135 33.5443 22.7333 32.7886 59.7231 48.7462 21.2756 46.6724 8.91766 TIMING: 45659500 CPU: 67499, 0.00962751/step Wall: 67499, 0.00962751/step, 11.6078 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45659500 1899.3816 10466.3155 6831.8939 86.7854 -81748.6480 652.7181 0.0000 0.0000 24511.7490 -37299.8045 311.4985 -61811.5535 -37118.8330 310.3418 -225.6146 -210.4491 349264.6201 15.4027 16.0425 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 -439.067 58.2626 689.231 58.2626 199.218 189.971 689.231 189.971 294.027 GPRESSURE: 45660000 -376.556 124.76 641.796 -69.742 189.119 85.9431 239.157 28.8006 296.061 PRESSAVG: 45660000 -128.911 29.1279 25.4666 29.1279 82.6273 15.0401 25.4666 15.0401 -37.6212 GPRESSAVG: 45660000 -129.527 28.0993 25.8548 29.8381 84.2294 12.5079 24.4568 15.9705 -37.833 TIMING: 45660000 CPU: 67503.9, 0.00964305/step Wall: 67503.9, 0.00964305/step, 11.6252 hours remaining, 3951.605469 MB of memory 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 1905.1793 10516.7278 6853.1521 90.8756 -81577.1508 478.3015 0.0000 0.0000 24525.7073 -37207.2072 311.6759 -61732.9145 -37028.2486 310.3486 18.0590 36.2082 350495.7100 -27.9682 -27.7103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45660000 LDB: ============= START OF LOAD BALANCING ============== 67507 LDB: ============== END OF LOAD BALANCING =============== 67507 LDB: =============== DONE WITH MIGRATION ================ 67507 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67507.4 LDB: Largest compute 95 load 0.046278 is 14.0% of average load 0.331298 LDB: Average compute 0.012489 is 3.8% of average load 0.331298 LDB: TIME 67507.4 LOAD: AVG 0.331298 MAX 0.351333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67507.4 LOAD: AVG 0.331298 MAX 0.351333 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67507.4 LOAD: AVG 0.331298 MAX 0.350305 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67507.4 LDB: =============== DONE WITH MIGRATION ================ 67507.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45660500 -246.055 342.851 282.016 342.851 -510.397 -29.514 282.016 -29.514 89.1279 GPRESSURE: 45660500 -346.912 127.859 177.886 425.091 -430.68 -125.851 214.51 29.2691 90.9684 PRESSAVG: 45660500 -54.683 30.8659 46.4109 30.8659 -13.1767 0.523173 46.4109 0.523173 34.3308 GPRESSAVG: 45660500 -53.1575 31.5113 45.9151 28.1292 -12.531 0.830572 46.9793 2.23267 35.2724 TIMING: 45660500 CPU: 67508.7, 0.00965984/step Wall: 67508.7, 0.00965984/step, 11.6441 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45660500 1842.2963 10382.2665 6833.4005 81.1746 -81699.6179 689.2370 0.0000 0.0000 24333.1373 -37538.1056 309.2287 -61871.2429 -37346.1935 309.1458 -222.4413 -228.8746 351016.9757 -11.1763 -10.1387 PRESSURE: 45661000 -493.099 -208.777 345.01 -208.777 54.5711 71.9673 345.01 71.9673 335.287 GPRESSURE: 45661000 -481.652 -188.869 239.463 -225.045 134.664 155.85 264.92 16.4597 298.805 PRESSAVG: 45661000 1.49157 49.1563 86.6357 49.1563 51.1402 20.2716 86.6357 20.2716 21.0293 GPRESSAVG: 45661000 1.28045 53.1072 86.7775 47.3125 49.8569 21.7182 87.1118 20.4996 19.9087 TIMING: 45661000 CPU: 67513.5, 0.00964938/step Wall: 67513.5, 0.00964938/step, 11.6302 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45661000 1897.2804 10338.1984 6824.3970 101.1860 -82015.6582 682.9850 0.0000 0.0000 24358.6343 -37812.9771 309.5527 -62171.6114 -37625.7491 308.3311 -34.4136 -16.0609 347931.7153 24.5537 23.6820 PRESSURE: 45661500 213.607 56.5455 58.8847 56.5455 -115.805 51.7556 58.8847 51.7556 -558.725 GPRESSURE: 45661500 98.7383 -17.5963 -24.7171 55.5566 2.99267 -34.3334 116.238 124.946 -497.101 PRESSAVG: 45661500 -24.8322 32.0437 15.2978 32.0437 37.3418 -29.5636 15.2978 -29.5636 -19.7668 GPRESSAVG: 45661500 -25.6359 30.8743 15.0965 31.9916 36.8738 -29.6444 14.7127 -27.9911 -18.2451 TIMING: 45661500 CPU: 67518.4, 0.00975167/step Wall: 67518.4, 0.00975167/step, 11.7521 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45661500 1846.7211 10367.7830 6837.2623 93.5364 -82105.8208 745.6912 0.0000 0.0000 24623.7682 -37591.0586 312.9221 -62214.8267 -37405.2520 308.3156 -153.6410 -131.7901 347732.8807 -2.4191 -2.3357 LDB: ============= START OF LOAD BALANCING ============== 67522.5 LDB: ============== END OF LOAD BALANCING =============== 67522.5 LDB: =============== DONE WITH MIGRATION ================ 67522.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67522.9 LDB: Largest compute 2503 load 0.044732 is 13.5% of average load 0.332274 LDB: Average compute 0.012537 is 3.8% of average load 0.332274 LDB: TIME 67522.9 LOAD: AVG 0.332274 MAX 0.351249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67522.9 LOAD: AVG 0.332274 MAX 0.351249 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67522.9 LOAD: AVG 0.332274 MAX 0.351249 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67522.9 LDB: =============== DONE WITH MIGRATION ================ 67522.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45662000 353.262 -79.3694 174.999 -79.3694 180.257 36.5602 174.999 36.5602 650.535 GPRESSURE: 45662000 339.191 -182.246 -5.26887 -27.8095 240.988 126.502 130.949 -55.8315 641.287 PRESSAVG: 45662000 -37.332 28.3866 17.4772 28.3866 -12.9871 47.9837 17.4772 47.9837 5.0423 GPRESSAVG: 45662000 -37.0675 28.8644 18.3399 28.7578 -13.5718 48.9537 18.2341 47.3167 3.89219 TIMING: 45662000 CPU: 67523.3, 0.00975202/step Wall: 67523.3, 0.00975202/step, 11.7512 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45662000 1948.8631 10383.5742 6872.0802 94.7758 -81616.5802 684.9710 0.0000 0.0000 24606.4527 -37025.8632 312.7020 -61632.3159 -36848.2005 310.0421 394.6845 407.1554 348612.9628 -15.0923 -15.5824 PRESSURE: 45662500 430.516 -320.104 26.2282 -320.104 39.0236 -239.433 26.2282 -239.433 -408.819 GPRESSURE: 45662500 271.515 -312.612 -20.2531 -283.26 140.003 -336.858 53.2608 -199.982 -271.155 PRESSAVG: 45662500 -6.9826 20.6711 16.6683 20.6711 39.2329 36.2555 16.6683 36.2555 20.3854 GPRESSAVG: 45662500 -7.03363 20.9424 14.9847 18.1281 38.5128 34.521 14.9435 37.2865 20.0951 TIMING: 45662500 CPU: 67528.1, 0.00964507/step Wall: 67528.1, 0.00964507/step, 11.621 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45662500 1903.2150 10383.6594 6852.2151 85.7259 -81634.3348 706.5501 0.0000 0.0000 24383.6116 -37319.3577 309.8701 -61702.9693 -37144.1950 310.2059 20.2403 46.7877 350821.4444 17.5452 17.1914 PRESSURE: 45663000 -49.095 -206.225 -74.2819 -206.225 -116.617 -5.83555 -74.2819 -5.83555 -317.905 GPRESSURE: 45663000 -184.56 -280.291 -41.8192 -209.347 5.89087 87.5589 -198.009 24.6202 -282.542 PRESSAVG: 45663000 -11.6822 24.4332 -46.8292 24.4332 -28.9188 35.6828 -46.8292 35.6828 -2.87356 GPRESSAVG: 45663000 -12.7427 23.3227 -44.2198 25.5321 -26.5897 36.3914 -48.3901 35.5716 -3.1206 TIMING: 45663000 CPU: 67532.9, 0.00966635/step Wall: 67532.9, 0.00966635/step, 11.6453 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45663000 1912.3382 10399.7606 6794.2764 91.9040 -81361.1213 579.6325 0.0000 0.0000 24452.4018 -37130.8078 310.7443 -61583.2096 -36944.9949 309.6199 -161.2056 -153.7371 350199.6743 -14.4915 -14.1510 LDB: ============= START OF LOAD BALANCING ============== 67538 LDB: ============== END OF LOAD BALANCING =============== 67538 LDB: =============== DONE WITH MIGRATION ================ 67538 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67538.4 LDB: Largest compute 2514 load 0.045381 is 13.8% of average load 0.328555 LDB: Average compute 0.012473 is 3.8% of average load 0.328555 LDB: TIME 67538.4 LOAD: AVG 0.328555 MAX 0.356871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67538.4 LOAD: AVG 0.328555 MAX 0.356871 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67538.4 LOAD: AVG 0.328555 MAX 0.347424 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67538.4 LDB: =============== DONE WITH MIGRATION ================ 67538.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45663500 -145.876 162.659 -43.587 162.659 81.6406 -17.878 -43.587 -17.878 -225.533 GPRESSURE: 45663500 -75.9124 339.494 19.5879 -29.9407 6.05217 -69.4668 -46.0134 127.691 -149.232 PRESSAVG: 45663500 -83.7785 5.16584 24.8584 5.16584 33.9569 43.9993 24.8584 43.9993 -4.80577 GPRESSAVG: 45663500 -83.2297 5.73829 24.9568 5.54557 33.9703 44.0352 24.899 44.2255 -5.20084 TIMING: 45663500 CPU: 67537.8, 0.00972712/step Wall: 67537.8, 0.00972713/step, 11.7171 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45663500 1921.1032 10396.9637 6858.5271 78.6388 -81476.7374 511.4484 0.0000 0.0000 24261.7801 -37448.2760 308.3219 -61710.0561 -37266.6771 309.4165 -96.5894 -73.0307 349179.6148 -18.2091 -18.1534 PRESSURE: 45664000 -435.935 140.961 -89.6805 140.961 -452.782 38.7265 -89.6805 38.7265 -332.99 GPRESSURE: 45664000 -451.138 76.2796 -112.371 -123.252 -434.003 177.483 -66.4582 172.127 -272.08 PRESSAVG: 45664000 -55.9944 -31.4227 54.0296 -31.4227 66.4047 2.0997 54.0296 2.0997 -14.6384 GPRESSAVG: 45664000 -54.2812 -30.6656 53.1957 -33.0999 64.518 0.333612 52.6731 3.32477 -15.4252 TIMING: 45664000 CPU: 67542.6, 0.00968993/step Wall: 67542.6, 0.00968993/step, 11.671 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45664000 1961.4055 10504.4413 6865.4546 79.9275 -81508.2461 641.4461 0.0000 0.0000 24267.4271 -37188.1439 308.3936 -61455.5711 -37001.4216 309.9093 -407.2358 -385.7404 350412.2093 -1.4094 -1.7295 PRESSURE: 45664500 -112.325 345.007 -97.9017 345.007 615.985 269.819 -97.9017 269.819 352.829 GPRESSURE: 45664500 -40.4468 316.275 -145.497 387.684 563.677 268.093 35.5311 212.994 392.889 PRESSAVG: 45664500 -72.0925 -4.93396 63.4916 -4.93396 87.879 19.9903 63.4916 19.9903 -10.6377 GPRESSAVG: 45664500 -73.4996 -5.16708 61.5915 -8.30764 89.0814 20.5029 64.7544 18.0043 -10.9386 TIMING: 45664500 CPU: 67547.5, 0.00969528/step Wall: 67547.5, 0.00969528/step, 11.6761 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45664500 1910.7854 10502.9811 6914.4846 78.0456 -81561.2094 672.4693 0.0000 0.0000 24466.0383 -37016.4052 310.9176 -61482.4435 -36830.1748 310.1664 285.4966 305.3730 349156.1283 1.7162 1.5477 LDB: ============= START OF LOAD BALANCING ============== 67553.6 LDB: ============== END OF LOAD BALANCING =============== 67553.6 LDB: =============== DONE WITH MIGRATION ================ 67553.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67554 LDB: Largest compute 2514 load 0.045384 is 13.8% of average load 0.329991 LDB: Average compute 0.012477 is 3.8% of average load 0.329991 LDB: TIME 67554 LOAD: AVG 0.329991 MAX 0.35979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67554 LOAD: AVG 0.329991 MAX 0.35979 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67554 LOAD: AVG 0.329991 MAX 0.34919 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67554 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67554 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 571.874 167.434 -84.1237 167.434 208.116 184.008 -84.1237 184.008 383.576 GPRESSURE: 45665000 714.205 187.11 -111.122 74.9733 211.942 225.324 -50.3438 33.9015 336.544 PRESSAVG: 45665000 -6.35475 30.796 58.7675 30.796 8.39295 31.1278 58.7675 31.1278 16.2574 GPRESSAVG: 45665000 -7.30349 31.0801 61.1842 30.6034 9.97878 32.4621 58.2198 31.5352 16.3605 TIMING: 45665000 CPU: 67552.4, 0.0098383/step Wall: 67552.4, 0.0098383/step, 11.8469 hours remaining, 3951.605469 MB of memory 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 1888.1064 10388.3036 6829.6933 90.1907 -81718.9398 724.0876 0.0000 0.0000 24575.8831 -37222.6753 312.3135 -61798.5584 -37043.4274 310.2127 387.8552 420.8967 349810.9878 6.0985 6.3453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45665000 PRESSURE: 45665500 125.472 -251.356 64.697 -251.356 585.991 -215.772 64.697 -215.772 845.691 GPRESSURE: 45665500 176.59 -414.58 -36.6254 -311.203 570.083 -176.73 129.614 -118.878 901.962 PRESSAVG: 45665500 -11.0927 -13.7554 -2.25191 -13.7554 -4.32474 -37.4858 -2.25191 -37.4858 2.46811 GPRESSAVG: 45665500 -11.2632 -14.4741 -3.5163 -14.2145 -3.84633 -38.7002 -3.48193 -37.3682 2.4523 TIMING: 45665500 CPU: 67557.2, 0.00969807/step Wall: 67557.2, 0.00969807/step, 11.6767 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45665500 1831.4164 10548.8800 6808.1155 93.7045 -81470.2324 716.4560 0.0000 0.0000 24574.1109 -36897.5491 312.2910 -61471.6600 -36720.8408 310.0966 519.0512 549.5452 349679.4066 -4.3164 -4.2191 PRESSURE: 45666000 687.069 -64.4105 147.819 -64.4105 -138.161 363.321 147.819 363.321 603.583 GPRESSURE: 45666000 580.616 -106.129 94.2808 27.1478 37.2844 330.882 116.605 220.49 563.576 PRESSAVG: 45666000 5.96086 -20.9149 26.9088 -20.9149 0.0335063 10.0225 26.9088 10.0225 16.943 GPRESSAVG: 45666000 6.74352 -20.1397 26.5061 -20.3143 0.650539 11.3758 26.689 9.27949 18.1214 TIMING: 45666000 CPU: 67562.1, 0.00965139/step Wall: 67562.1, 0.00965139/step, 11.6192 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45666000 1918.6139 10587.1314 6846.1663 104.0616 -81379.9875 611.8148 0.0000 0.0000 24373.9581 -36938.2413 309.7474 -61312.1995 -36770.4987 310.9436 384.1637 393.8257 350077.6769 7.6458 8.5051 PRESSURE: 45666500 -94.665 -69.4348 -262.169 -69.4348 64.9739 -47.3383 -262.169 -47.3383 -118.425 GPRESSURE: 45666500 -41.9706 -106.728 -114.227 53.8796 32.7894 -0.611972 -367.058 -9.8059 -119.109 PRESSAVG: 45666500 43.3496 -33.7573 -59.6995 -33.7573 -67.5064 2.52888 -59.6995 2.52888 7.3729 GPRESSAVG: 45666500 43.081 -34.0297 -58.9604 -36.7718 -66.7456 2.61824 -59.2316 4.5166 7.66355 TIMING: 45666500 CPU: 67566.9, 0.00962041/step Wall: 67566.9, 0.00962041/step, 11.5806 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45666500 1902.8573 10431.1537 6843.6353 82.8829 -81957.5381 753.2931 0.0000 0.0000 24766.4369 -37177.2789 314.7351 -61943.7158 -36999.6909 310.2075 -49.3722 -42.7633 349666.4358 -5.5946 -5.3337 LDB: ============= START OF LOAD BALANCING ============== 67569.1 LDB: ============== END OF LOAD BALANCING =============== 67569.1 LDB: =============== DONE WITH MIGRATION ================ 67569.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67569.5 LDB: Largest compute 2612 load 0.048116 is 14.5% of average load 0.330805 LDB: Average compute 0.012452 is 3.8% of average load 0.330805 LDB: TIME 67569.5 LOAD: AVG 0.330805 MAX 0.361357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67569.5 LOAD: AVG 0.330805 MAX 0.361357 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67569.5 LOAD: AVG 0.330805 MAX 0.35016 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67569.5 LDB: =============== DONE WITH MIGRATION ================ 67569.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45667000 -96.5222 -46.2147 -9.63412 -46.2147 -599.049 393.081 -9.63412 393.081 -111.531 GPRESSURE: 45667000 -22.9995 -43.7794 -189.832 111.605 -537.405 549.418 5.02118 325.219 -149.437 PRESSAVG: 45667000 19.0932 -10.1232 -51.2598 -10.1232 -28.2245 11.8854 -51.2598 11.8854 -7.51864 GPRESSAVG: 45667000 19.1945 -8.95275 -50.0652 -9.36099 -26.363 12.3057 -52.2626 11.1659 -6.78249 TIMING: 45667000 CPU: 67571.8, 0.00975422/step Wall: 67571.8, 0.00975422/step, 11.7403 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45667000 1914.4656 10429.8953 6817.3445 83.8252 -81536.5183 778.1222 0.0000 0.0000 24377.9779 -37134.8876 309.7985 -61512.8656 -36954.7734 310.3232 -269.0339 -236.6138 350970.7755 -5.5500 -4.6503 PRESSURE: 45667500 -525.135 55.7485 162.608 55.7485 62.1142 31.8258 162.608 31.8258 -359.639 GPRESSURE: 45667500 -438.658 103.375 -4.92293 35.8903 103.68 -21.316 244.273 -122.03 -466.75 PRESSAVG: 45667500 -25.1831 1.96317 -56.5103 1.96317 15.3879 -69.2039 -56.5103 -69.2039 12.2897 GPRESSAVG: 45667500 -24.5217 2.93228 -58.0063 2.53631 15.1989 -69.0267 -54.7727 -71.016 13.187 TIMING: 45667500 CPU: 67576.6, 0.00968818/step Wall: 67576.6, 0.00968818/step, 11.6595 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45667500 1921.0657 10380.5559 6861.6901 93.0181 -81378.2820 459.6163 0.0000 0.0000 24443.4636 -37218.8722 310.6307 -61662.3358 -37040.7996 310.0537 -274.2200 -267.2424 349723.9230 0.8315 1.2880 PRESSURE: 45668000 -333.107 -98.0703 74.3654 -98.0703 -1004.18 -323.131 74.3654 -323.131 -582.757 GPRESSURE: 45668000 -313.388 -53.4047 32.768 -9.21625 -1036.13 -440.51 227.975 -243.873 -528.281 PRESSAVG: 45668000 -65.7853 -1.27023 16.1412 -1.27023 64.0823 -73.7121 16.1412 -73.7121 27.7877 GPRESSAVG: 45668000 -63.6706 -1.99977 17.507 0.607855 63.2051 -73.8962 15.8114 -73.2375 26.9797 TIMING: 45668000 CPU: 67581.4, 0.00967828/step Wall: 67581.4, 0.00967828/step, 11.6462 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45668000 1911.5696 10456.3528 6900.6413 89.6430 -81308.0459 510.4779 0.0000 0.0000 24356.0338 -37083.3274 309.5196 -61439.3612 -36899.4819 310.5150 -640.0147 -625.9333 350248.1406 8.6949 8.8381 LDB: ============= START OF LOAD BALANCING ============== 67584.6 LDB: ============== END OF LOAD BALANCING =============== 67584.6 LDB: =============== DONE WITH MIGRATION ================ 67584.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67585 LDB: Largest compute 2503 load 0.043983 is 13.4% of average load 0.328556 LDB: Average compute 0.012438 is 3.8% of average load 0.328556 LDB: TIME 67585 LOAD: AVG 0.328556 MAX 0.359437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67585 LOAD: AVG 0.328556 MAX 0.359437 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67585 LOAD: AVG 0.328556 MAX 0.347747 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67585 LDB: =============== DONE WITH MIGRATION ================ 67585 Info: useSync: 1 useProxySync: 0 PRESSURE: 45668500 -141.189 -139.008 -14.2387 -139.008 93.8251 1.27087 -14.2387 1.27087 -166.373 GPRESSURE: 45668500 -0.857311 -88.1797 -63.8036 -186.912 24.4062 62.8085 42.8834 37.5575 -145.036 PRESSAVG: 45668500 -37.397 10.0387 -91.4449 10.0387 110.949 -50.4509 -91.4449 -50.4509 27.677 GPRESSAVG: 45668500 -37.3308 10.3242 -93.324 13.4354 111.16 -50.9067 -90.0406 -50.8244 28.7674 TIMING: 45668500 CPU: 67586.2, 0.00959378/step Wall: 67586.2, 0.00959378/step, 11.5432 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45668500 1915.7560 10394.8600 6917.8748 90.6541 -81622.1269 730.2894 0.0000 0.0000 24477.0774 -37095.6153 311.0579 -61572.6927 -36918.8975 310.0867 -71.2458 -40.4957 349226.6732 33.7431 34.1988 PRESSURE: 45669000 -388.644 10.9646 -18.9097 10.9646 387.581 -39.6481 -18.9097 -39.6481 11.6667 GPRESSURE: 45669000 -393.445 -11.4242 47.0059 184.821 397.313 -31.1215 -0.163788 -33.2552 64.3012 PRESSAVG: 45669000 -36.2026 72.2524 -8.97122 72.2524 30.7681 -27.4929 -8.97122 -27.4929 17.2651 GPRESSAVG: 45669000 -36.5168 72.0503 -9.06448 71.7574 29.5707 -25.8659 -9.81351 -26.8412 16.8833 TIMING: 45669000 CPU: 67591.1, 0.00968494/step Wall: 67591.1, 0.00968494/step, 11.6515 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45669000 1853.2224 10476.2440 6874.3219 87.5213 -81512.9958 636.2982 0.0000 0.0000 24432.3193 -37153.0687 310.4891 -61585.3880 -36979.3958 309.8858 3.5347 22.7230 350441.5290 3.9435 3.3124 PRESSURE: 45669500 -177.031 -88.4208 -110.745 -88.4208 -284.767 466.669 -110.745 466.669 87.4915 GPRESSURE: 45669500 -353.149 -83.3304 -351.476 -3.31768 -231.18 521.879 8.16671 235.948 234.517 PRESSAVG: 45669500 -14.216 -42.5161 -40.0613 -42.5161 1.01444 -55.305 -40.0613 -55.305 22.8343 GPRESSAVG: 45669500 -14.6445 -40.9685 -40.1247 -42.3137 2.73328 -55.1795 -40.0417 -55.3394 22.767 TIMING: 45669500 CPU: 67595.9, 0.00963727/step Wall: 67595.9, 0.00963727/step, 11.5928 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45669500 1889.9171 10599.3608 6868.1872 91.9657 -81643.2817 664.8096 0.0000 0.0000 24484.3206 -37044.7206 311.1499 -61529.0412 -36866.1972 310.8922 -124.7688 -116.6040 349991.0000 3.2109 3.6186 LDB: ============= START OF LOAD BALANCING ============== 67600 LDB: ============== END OF LOAD BALANCING =============== 67600 LDB: =============== DONE WITH MIGRATION ================ 67600 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67600.4 LDB: Largest compute 2504 load 0.044137 is 13.4% of average load 0.330043 LDB: Average compute 0.012480 is 3.8% of average load 0.330043 LDB: TIME 67600.4 LOAD: AVG 0.330043 MAX 0.355229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67600.4 LOAD: AVG 0.330043 MAX 0.355229 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67600.4 LOAD: AVG 0.330043 MAX 0.348824 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67600.4 LDB: =============== DONE WITH MIGRATION ================ 67600.4 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 PRESSURE: 45670000 49.048 443.191 108.025 443.191 289.748 191.247 108.025 191.247 320.536 GPRESSURE: 45670000 200.965 295.077 124.12 290.14 220.841 269.203 19.7867 -71.0959 251.087 PRESSAVG: 45670000 39.4298 -20.5937 -45.517 -20.5937 -88.3705 21.5336 -45.517 21.5336 10.2886 GPRESSAVG: 45670000 41.1965 -23.7687 -46.2358 -21.5141 -87.8599 22.5849 -45.7668 17.8322 10.1608 TIMING: 45670000 CPU: 67600.8, 0.00974874/step Wall: 67600.8, 0.00974874/step, 11.7256 hours remaining, 3951.605469 MB of memory 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 1891.1320 10390.7145 6886.0367 85.2261 -81265.3953 644.7623 0.0000 0.0000 24367.8867 -36999.6370 309.6703 -61367.5237 -36828.7073 311.0177 219.7774 224.2974 351326.4179 -12.8841 -12.1676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45670000 WRITING VELOCITIES TO RESTART FILE AT STEP 45670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45670500 -10.1186 157.069 -14.6619 157.069 -276.786 -123.043 -14.6619 -123.043 314.966 GPRESSURE: 45670500 99.9016 151.627 52.1148 211.608 -258.241 47.2635 29.1947 -113.723 247.454 PRESSAVG: 45670500 12.9734 41.3988 6.66258 41.3988 16.6143 35.1472 6.66258 35.1472 17.5777 GPRESSAVG: 45670500 11.5636 41.0486 8.68762 42.0767 14.9562 35.86 7.29546 35.4326 15.8926 TIMING: 45670500 CPU: 67605.6, 0.00964291/step Wall: 67605.6, 0.00964291/step, 11.5969 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45670500 1919.8262 10526.5488 6833.8831 92.4862 -81349.5969 504.6196 0.0000 0.0000 24525.3590 -36946.8741 311.6715 -61472.2331 -36768.9256 311.3642 9.3538 29.7050 349795.8769 15.7218 14.1375 PRESSURE: 45671000 395.011 -92.116 -374.471 -92.116 -278.954 79.625 -374.471 79.625 -305.514 GPRESSURE: 45671000 464.328 -2.32573 -266.615 16.1262 -244.369 2.62676 -205.4 35.7671 -292.761 PRESSAVG: 45671000 -12.3304 -6.07479 -12.6119 -6.07479 -16.3455 -23.1862 -12.6119 -23.1862 -2.78806 GPRESSAVG: 45671000 -12.3948 -4.0536 -11.4124 -5.97167 -16.9882 -23.3592 -12.1126 -23.8874 -3.77889 TIMING: 45671000 CPU: 67610.4, 0.00965961/step Wall: 67610.4, 0.00965961/step, 11.6157 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45671000 1899.3307 10498.2436 6855.3375 98.6187 -81307.6839 524.9163 0.0000 0.0000 24477.9563 -36953.2810 311.0691 -61431.2372 -36785.6312 310.2000 -63.1524 -24.2673 350444.5395 -10.4880 -11.0540 LDB: ============= START OF LOAD BALANCING ============== 67615.5 LDB: ============== END OF LOAD BALANCING =============== 67615.5 LDB: =============== DONE WITH MIGRATION ================ 67615.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67615.9 LDB: Largest compute 98 load 0.046396 is 14.0% of average load 0.331992 LDB: Average compute 0.012518 is 3.8% of average load 0.331992 LDB: TIME 67615.9 LOAD: AVG 0.331992 MAX 0.366309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67615.9 LOAD: AVG 0.331992 MAX 0.366309 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67615.9 LOAD: AVG 0.331992 MAX 0.351538 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67615.9 LDB: =============== DONE WITH MIGRATION ================ 67615.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45671500 -698.879 -184.808 361.328 -184.808 -377.663 -153.727 361.328 -153.727 -901.576 GPRESSURE: 45671500 -646.662 -8.8423 435.293 -194.047 -289.813 -47.8799 173.861 -54.4444 -943.444 PRESSAVG: 45671500 39.1197 -24.9919 10.4304 -24.9919 46.8265 8.72928 10.4304 8.72928 1.3787 GPRESSAVG: 45671500 37.66 -27.5066 8.45369 -24.8957 46.72 6.65796 8.78066 8.42659 -0.927958 TIMING: 45671500 CPU: 67615.2, 0.00964836/step Wall: 67615.2, 0.00964836/step, 11.6008 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45671500 1917.0114 10394.6077 6901.0376 88.5399 -81244.5126 375.7173 0.0000 0.0000 24274.5812 -37293.0174 308.4845 -61567.5986 -37118.1843 310.5808 -659.3725 -626.6396 350353.2666 29.1083 27.8173 PRESSURE: 45672000 215.427 -358.832 128.082 -358.832 404.959 138.069 128.082 138.069 -166.967 GPRESSURE: 45672000 319.554 -193.757 274.932 -340.432 252.558 94.0372 -16.8655 186.063 -79.0073 PRESSAVG: 45672000 40.3475 9.329 -33.6895 9.329 -6.07775 57.5186 -33.6895 57.5186 -3.78067 GPRESSAVG: 45672000 39.6916 11.1312 -34.4067 8.50932 -7.599 57.4645 -31.2959 57.5671 -2.67856 TIMING: 45672000 CPU: 67620.1, 0.00968569/step Wall: 67620.1, 0.00968569/step, 11.6444 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45672000 1897.2001 10260.0155 6860.4186 95.9451 -81739.4069 706.7712 0.0000 0.0000 24450.1453 -37468.9111 310.7156 -61919.0564 -37289.9315 309.4176 151.1397 164.3682 349528.1674 10.1630 9.8047 PRESSURE: 45672500 115.271 -7.82721 55.92 -7.82721 139.778 219.423 55.92 219.423 479.664 GPRESSURE: 45672500 165.745 -108.324 -40.7387 -10.4245 176.291 213.452 100.175 42.816 382.071 PRESSAVG: 45672500 41.8879 -17.3434 -0.474171 -17.3434 -61.5339 -43.4048 -0.474171 -43.4048 25.2741 GPRESSAVG: 45672500 40.5883 -18.1904 2.45307 -16.7439 -62.3524 -45.2241 0.854252 -43.0836 25.8805 TIMING: 45672500 CPU: 67624.9, 0.00966306/step Wall: 67624.9, 0.00966306/step, 11.6158 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45672500 1897.1610 10395.4419 6922.3795 101.2860 -81672.5443 679.0623 0.0000 0.0000 24315.6863 -37361.5273 309.0069 -61677.2136 -37188.7697 308.6676 244.9041 241.3691 349190.6186 1.8760 1.3721 LDB: ============= START OF LOAD BALANCING ============== 67631 LDB: ============== END OF LOAD BALANCING =============== 67631 LDB: =============== DONE WITH MIGRATION ================ 67631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67631.4 LDB: Largest compute 2528 load 0.044147 is 13.4% of average load 0.330427 LDB: Average compute 0.012530 is 3.8% of average load 0.330427 LDB: TIME 67631.4 LOAD: AVG 0.330427 MAX 0.355733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67631.4 LOAD: AVG 0.330427 MAX 0.355733 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67631.4 LOAD: AVG 0.330427 MAX 0.349825 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67631.4 LDB: =============== DONE WITH MIGRATION ================ 67631.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45673000 -91.9031 218.119 34.372 218.119 73.1511 -48.1847 34.372 -48.1847 116.388 GPRESSURE: 45673000 43.3034 63.9396 3.28139 197.645 22.7103 -245.572 99.1819 -3.22414 57.557 PRESSAVG: 45673000 -26.4758 -25.1718 2.70043 -25.1718 21.3854 -23.704 2.70043 -23.704 26.0617 GPRESSAVG: 45673000 -27.606 -24.5745 2.95191 -25.8286 22.262 -22.941 1.78067 -26.5961 25.2959 TIMING: 45673000 CPU: 67629.8, 0.00973131/step Wall: 67629.8, 0.00973131/step, 11.6965 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45673000 1905.9140 10495.1013 6903.9128 89.9699 -81541.9415 530.6667 0.0000 0.0000 24329.8576 -37286.5191 309.1870 -61616.3768 -37116.5709 309.5979 32.5454 41.1903 349136.8468 6.9904 6.6506 PRESSURE: 45673500 218.436 -214.817 37.4678 -214.817 241.965 149.37 37.4678 149.37 -150.981 GPRESSURE: 45673500 88.0655 -108.807 63.2933 72.8051 323.972 252.847 52.0198 311.596 36.4212 PRESSAVG: 45673500 -48.4138 -12.8353 -10.4756 -12.8353 30.1587 47.6795 -10.4756 47.6795 -25.0345 GPRESSAVG: 45673500 -49.1992 -12.6264 -11.6959 -12.302 30.6976 47.5335 -7.08294 48.8142 -23.4563 TIMING: 45673500 CPU: 67634.6, 0.00959935/step Wall: 67634.6, 0.00959935/step, 11.5366 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45673500 1898.7555 10438.4948 6927.4165 87.3962 -81545.4985 720.3736 0.0000 0.0000 24528.4955 -36944.5665 311.7113 -61473.0620 -36768.9323 310.1866 103.1402 149.4863 350617.4677 -14.4299 -13.9860 PRESSURE: 45674000 277.389 120.921 329.371 120.921 -326.838 106.781 329.371 106.781 -168.161 GPRESSURE: 45674000 238.667 55.9495 333.134 117.515 -275.125 217.364 338.528 99.205 -166.482 PRESSAVG: 45674000 -46.1367 13.1443 -29.5413 13.1443 44.364 -34.228 -29.5413 -34.228 -1.78845 GPRESSAVG: 45674000 -44.8024 12.1287 -28.0318 13.1069 43.048 -34.287 -28.3006 -36.8088 -2.07718 TIMING: 45674000 CPU: 67639.4, 0.00964101/step Wall: 67639.4, 0.00964101/step, 11.5853 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45674000 1922.2556 10290.0885 6903.6689 88.0074 -81545.7738 697.4459 0.0000 0.0000 24628.5829 -37015.7247 312.9832 -61644.3075 -36840.1184 310.6689 -72.5367 -67.6469 350143.1987 -1.1870 -1.2772 PRESSURE: 45674500 63.1102 -40.3232 -27.5166 -40.3232 -121.165 -263.866 -27.5166 -263.866 221.531 GPRESSURE: 45674500 27.7743 -120.655 0.607893 -38.4022 35.0125 -194.177 -17.6095 -246.545 190.8 PRESSAVG: 45674500 -21.9351 48.4787 5.58263 48.4787 -14.2856 -48.4752 5.58263 -48.4752 -5.62247 GPRESSAVG: 45674500 -20.7606 48.1901 5.23974 47.7867 -13.019 -48.3416 6.4601 -47.9391 -5.11156 TIMING: 45674500 CPU: 67644.3, 0.00969373/step Wall: 67644.3, 0.00969373/step, 11.6473 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45674500 1927.7210 10394.2784 6876.3899 98.6129 -81496.6806 396.7507 0.0000 0.0000 24632.7531 -37170.1745 313.0362 -61802.9276 -36980.9190 310.3053 54.4919 84.5288 348966.9363 -13.9477 -12.9637 LDB: ============= START OF LOAD BALANCING ============== 67646.4 LDB: ============== END OF LOAD BALANCING =============== 67646.4 LDB: =============== DONE WITH MIGRATION ================ 67646.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67646.8 LDB: Largest compute 91 load 0.044315 is 13.4% of average load 0.331823 LDB: Average compute 0.012505 is 3.8% of average load 0.331823 LDB: TIME 67646.8 LOAD: AVG 0.331823 MAX 0.352349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67646.8 LOAD: AVG 0.331823 MAX 0.352349 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67646.8 LOAD: AVG 0.331823 MAX 0.350811 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67646.8 LDB: =============== DONE WITH MIGRATION ================ 67646.8 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 377.21 -80.8269 120.237 -80.8269 -148.26 150.373 120.237 150.373 -614.292 GPRESSURE: 45675000 314.025 89.9195 -13.0806 -16.4709 -98.1714 178.785 -58.8157 182.62 -564.873 PRESSAVG: 45675000 -70.8152 -8.38846 -25.3313 -8.38846 40.0846 -39.4704 -25.3313 -39.4704 -7.35436 GPRESSAVG: 45675000 -71.5826 -9.56472 -24.2163 -8.78276 41.4532 -37.7901 -25.4643 -42.3789 -7.51698 TIMING: 45675000 CPU: 67649.1, 0.0097572/step Wall: 67649.1, 0.0097572/step, 11.7222 hours remaining, 3951.605469 MB of memory 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 1880.9454 10449.2755 6933.9438 90.3215 -81558.2901 646.5613 0.0000 0.0000 24368.1454 -37189.0972 309.6736 -61557.2426 -37016.5615 310.8339 -128.4473 -116.3398 349629.1970 -12.6950 -12.5488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45675000 PRESSURE: 45675500 -499.975 -13.5355 123.229 -13.5355 4.30866 -162.469 123.229 -162.469 -500.642 GPRESSURE: 45675500 -393.04 121.973 175.985 37.1957 -107.447 -367.058 230.783 -107.121 -426.587 PRESSAVG: 45675500 22.6292 -22.8641 -53.1282 -22.8641 11.7455 -3.87681 -53.1282 -3.87681 -14.8035 GPRESSAVG: 45675500 24.0174 -20.8904 -52.7328 -23.7237 10.4568 -6.75865 -53.9193 -3.09947 -14.8179 TIMING: 45675500 CPU: 67654.1, 0.00984729/step Wall: 67654.1, 0.00984729/step, 11.8291 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45675500 1911.2283 10371.9536 6915.4002 93.4841 -81716.2863 453.1639 0.0000 0.0000 24419.3129 -37551.7432 310.3238 -61971.0562 -37368.0643 309.0420 -332.1029 -309.0246 349118.2236 6.5237 6.5521 PRESSURE: 45676000 -172.11 28.8489 233.752 28.8489 -109.922 79.7912 233.752 79.7912 6.39464 GPRESSURE: 45676000 -16.8934 -70.385 325.252 -122.048 -169.556 72.5764 72.5653 122.622 -67.2668 PRESSAVG: 45676000 38.8725 29.2595 17.1746 29.2595 -30.5346 12.4923 17.1746 12.4923 -5.09393 GPRESSAVG: 45676000 40.1742 30.3319 15.6009 29.6982 -31.2136 13.3667 17.644 12.6156 -5.80824 TIMING: 45676000 CPU: 67658.9, 0.00968332/step Wall: 67658.9, 0.00968332/step, 11.6307 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45676000 1910.4390 10591.7780 6876.4859 86.3400 -81913.4294 739.8091 0.0000 0.0000 24348.8551 -37359.7223 309.4284 -61708.5774 -37182.3966 309.5378 -91.8793 -84.5720 349440.7042 1.0813 1.0508 LDB: ============= START OF LOAD BALANCING ============== 67662 LDB: ============== END OF LOAD BALANCING =============== 67662 LDB: =============== DONE WITH MIGRATION ================ 67662.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67662.4 LDB: Largest compute 2528 load 0.044889 is 13.5% of average load 0.332290 LDB: Average compute 0.012520 is 3.8% of average load 0.332290 LDB: TIME 67662.4 LOAD: AVG 0.33229 MAX 0.355933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67662.4 LOAD: AVG 0.33229 MAX 0.355933 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67662.4 LOAD: AVG 0.33229 MAX 0.350826 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67662.5 LDB: =============== DONE WITH MIGRATION ================ 67662.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45676500 -418.016 180.75 -65.027 180.75 -542.156 130.935 -65.027 130.935 -160.1 GPRESSURE: 45676500 -423.372 116.183 -135.021 284.396 -548.341 92.3275 90.0405 63.7082 -124.071 PRESSAVG: 45676500 19.0569 -25.8049 0.463807 -25.8049 4.61556 37.5374 0.463807 37.5374 18.8154 GPRESSAVG: 45676500 19.236 -24.3817 1.34485 -24.9937 6.20947 36.8261 1.28235 38.5264 17.6961 TIMING: 45676500 CPU: 67663.8, 0.00974352/step Wall: 67663.8, 0.00974351/step, 11.7017 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45676500 1939.9637 10626.8886 6884.8004 87.7828 -81645.5247 468.1630 0.0000 0.0000 24201.1496 -37436.7765 307.5514 -61637.9261 -37273.8638 308.9160 -373.4240 -365.2616 348813.5217 14.1626 14.3805 PRESSURE: 45677000 250.874 26.062 233.433 26.062 269.842 -266.262 233.433 -266.262 35.8937 GPRESSURE: 45677000 532.471 95.3133 387.805 149.101 59.9904 -214.404 33.3899 -289.505 -17.5841 PRESSAVG: 45677000 3.98331 -31.8436 -28.3159 -31.8436 31.2836 -15.5451 -28.3159 -15.5451 43.4217 GPRESSAVG: 45677000 5.35287 -31.9552 -27.3455 -30.9025 30.8982 -15.7081 -28.0338 -17.3984 43.3288 TIMING: 45677000 CPU: 67668.6, 0.00968792/step Wall: 67668.6, 0.00968792/step, 11.6336 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45677000 1857.0261 10571.1119 6953.0528 99.5611 -82084.6160 768.1037 0.0000 0.0000 24347.8703 -37487.8901 309.4159 -61835.7604 -37308.4028 309.8358 185.5365 191.6258 348704.4945 26.2295 26.5266 PRESSURE: 45677500 576.753 -208.908 -150.002 -208.908 92.8259 -338.602 -150.002 -338.602 -533.111 GPRESSURE: 45677500 473.31 -362.951 -194.833 -177.035 37.9245 -405.62 -135.629 -202.403 -333.399 PRESSAVG: 45677500 6.80039 -2.97184 23.4374 -2.97184 -53.0833 -41.7335 23.4374 -41.7335 11.4847 GPRESSAVG: 45677500 6.82946 -4.34922 23.6919 -4.82625 -51.7391 -40.9012 23.9554 -38.3214 10.5999 TIMING: 45677500 CPU: 67673.5, 0.00974307/step Wall: 67673.5, 0.00974307/step, 11.6984 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45677500 1906.5668 10546.0531 6872.5647 96.3318 -81794.0824 742.2338 0.0000 0.0000 24297.2718 -37333.0605 308.7729 -61630.3323 -37153.1030 309.8446 45.4892 59.2786 349404.4098 -11.5994 -11.4366 LDB: ============= START OF LOAD BALANCING ============== 67677.6 LDB: ============== END OF LOAD BALANCING =============== 67677.6 LDB: =============== DONE WITH MIGRATION ================ 67677.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67678 LDB: Largest compute 2504 load 0.044121 is 13.3% of average load 0.330958 LDB: Average compute 0.012512 is 3.8% of average load 0.330958 LDB: TIME 67678 LOAD: AVG 0.330958 MAX 0.354498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67678 LOAD: AVG 0.330958 MAX 0.354498 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67678 LOAD: AVG 0.330958 MAX 0.348999 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67678 LDB: =============== DONE WITH MIGRATION ================ 67678 Info: useSync: 1 useProxySync: 0 PRESSURE: 45678000 76.0415 -198.435 -5.57113 -198.435 167.711 259.813 -5.57113 259.813 999.385 GPRESSURE: 45678000 102.06 -29.8775 -13.079 89.9516 278.079 185.085 110.379 323.24 932.474 PRESSAVG: 45678000 1.90609 -43.8599 -0.118218 -43.8599 25.8439 -0.62139 -0.118218 -0.62139 4.39151 GPRESSAVG: 45678000 0.344915 -43.2862 0.170773 -44.7808 26.67 -2.39956 -0.514268 -0.54949 4.18536 TIMING: 45678000 CPU: 67678.3, 0.00970067/step Wall: 67678.3, 0.00970068/step, 11.6462 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45678000 1919.5331 10467.2285 6868.5480 89.4785 -81535.0313 666.8120 0.0000 0.0000 24398.8958 -37124.5355 310.0643 -61523.4313 -36941.5098 309.3986 414.3793 437.5377 350003.3850 10.7138 10.4001 PRESSURE: 45678500 473.551 -147.131 -7.22084 -147.131 -160.948 -156.058 -7.22084 -156.058 102.405 GPRESSURE: 45678500 388.127 -235.49 -105.932 -101.751 9.37666 -210.598 -12.9004 -38.1117 67.585 PRESSAVG: 45678500 1.5877 -25.4265 9.51734 -25.4265 29.0404 -62.497 9.51734 -62.497 -28.0179 GPRESSAVG: 45678500 3.15167 -25.1728 10.426 -25.5331 27.9093 -62.2429 8.06851 -63.21 -27.0581 TIMING: 45678500 CPU: 67683.2, 0.00973164/step Wall: 67683.2, 0.00973164/step, 11.682 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45678500 1881.3769 10533.1899 6810.3620 77.1719 -81698.9537 764.6506 0.0000 0.0000 24697.2329 -36934.9696 313.8556 -61632.2025 -36754.1988 310.9471 138.3360 155.0295 349656.4512 0.8701 1.3343 PRESSURE: 45679000 299.315 86.3604 202.962 86.3604 187.356 -113.34 202.962 -113.34 -185.932 GPRESSURE: 45679000 349.33 81.0246 197.047 -85.5872 209.141 -236.175 250.559 -189.103 -168.953 PRESSAVG: 45679000 -69.2619 -14.8719 -22.9965 -14.8719 39.5567 -37.031 -22.9965 -37.031 2.35054 GPRESSAVG: 45679000 -69.7036 -14.4932 -22.223 -15.6568 40.9764 -35.6713 -23.8737 -34.368 1.17796 TIMING: 45679000 CPU: 67688, 0.0096798/step Wall: 67688, 0.0096798/step, 11.6184 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45679000 1892.3400 10538.4155 6818.6240 96.1701 -81382.9435 569.8852 0.0000 0.0000 24575.1795 -36892.3293 312.3046 -61467.5088 -36700.2052 311.6325 100.2466 129.8393 349021.6538 -9.1182 -9.1831 LDB: ============= START OF LOAD BALANCING ============== 67693.1 LDB: ============== END OF LOAD BALANCING =============== 67693.1 LDB: =============== DONE WITH MIGRATION ================ 67693.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67693.5 LDB: Largest compute 2527 load 0.046527 is 14.1% of average load 0.329213 LDB: Average compute 0.012486 is 3.8% of average load 0.329213 LDB: TIME 67693.5 LOAD: AVG 0.329213 MAX 0.359272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67693.5 LOAD: AVG 0.329213 MAX 0.359272 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67693.5 LOAD: AVG 0.329213 MAX 0.348687 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67693.5 LDB: =============== DONE WITH MIGRATION ================ 67693.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45679500 472.027 315.711 -410.063 315.711 794.851 -115.921 -410.063 -115.921 276.246 GPRESSURE: 45679500 352.097 423.931 -298.714 137.067 843.173 39.1942 -516.728 -1.90551 372.142 PRESSAVG: 45679500 -6.5111 14.3198 -29.2152 14.3198 10.3647 -61.1723 -29.2152 -61.1723 8.71621 GPRESSAVG: 45679500 -8.11019 14.2129 -28.2584 14.8292 10.0886 -61.2132 -26.5795 -59.7336 8.33457 TIMING: 45679500 CPU: 67692.9, 0.00967353/step Wall: 67692.9, 0.00967353/step, 11.6096 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45679500 1912.3467 10459.3287 6884.8273 85.3911 -81635.5924 811.5781 0.0000 0.0000 24619.5235 -36862.5971 312.8681 -61482.1206 -36683.4904 312.0139 514.3750 522.4705 348230.8483 4.1899 3.4377 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 219.233 -287.376 -197.413 -287.376 283.878 -621.527 -197.413 -621.527 -205.769 GPRESSURE: 45680000 378.6 -299.909 -320.225 -304.305 99.0944 -434.975 -278.009 -601.505 -100.382 PRESSAVG: 45680000 43.667 8.08332 -50.4893 8.08332 -64.7553 -6.03282 -50.4893 -6.03282 -20.0402 GPRESSAVG: 45680000 45.2583 9.56855 -49.9283 8.88426 -64.21 -5.51739 -50.5905 -6.42035 -18.2416 TIMING: 45680000 CPU: 67697.8, 0.00978137/step Wall: 67697.8, 0.00978137/step, 11.7376 hours remaining, 3951.605469 MB of memory 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 1884.2845 10345.3439 6869.4742 80.4460 -81750.7411 838.4856 0.0000 0.0000 24351.3722 -37381.3346 309.4604 -61732.7068 -37193.3991 310.1033 99.1139 125.7710 349268.7226 -13.7095 -12.3978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45680000 PRESSURE: 45680500 -208.443 -41.52 114.113 -41.52 -551.786 131.866 114.113 131.866 9.70645 GPRESSURE: 45680500 -235.518 -130.354 68.5324 -135.407 -420.548 126.774 114.992 155.949 -77.2826 PRESSAVG: 45680500 -21.52 58.9825 41.7416 58.9825 -9.30686 7.7013 41.7416 7.7013 -3.54965 GPRESSAVG: 45680500 -19.0858 60.1258 42.4836 58.8439 -7.86738 7.55064 39.8812 5.36554 -3.82781 TIMING: 45680500 CPU: 67702.6, 0.009761/step Wall: 67702.6, 0.009761/step, 11.7118 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45680500 1860.8735 10337.1117 6945.0891 84.4197 -81432.9310 491.8573 0.0000 0.0000 24448.5080 -37265.0719 310.6948 -61713.5798 -37079.1903 308.2935 -250.1745 -244.4495 350272.7090 -11.4588 -10.2603 LDB: ============= START OF LOAD BALANCING ============== 67708.7 LDB: ============== END OF LOAD BALANCING =============== 67708.7 LDB: =============== DONE WITH MIGRATION ================ 67708.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67709.1 LDB: Largest compute 100 load 0.043685 is 13.2% of average load 0.330723 LDB: Average compute 0.012465 is 3.8% of average load 0.330723 LDB: TIME 67709.1 LOAD: AVG 0.330723 MAX 0.356539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67709.1 LOAD: AVG 0.330723 MAX 0.356539 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67709.1 LOAD: AVG 0.330723 MAX 0.34947 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67709.1 LDB: =============== DONE WITH MIGRATION ================ 67709.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45681000 178.165 -86.9772 -475.494 -86.9772 196.14 190.01 -475.494 190.01 -138.904 GPRESSURE: 45681000 208.464 -105.344 -452.67 -182.58 188.074 68.1172 -313.12 257.721 -153.61 PRESSAVG: 45681000 16.0565 0.858654 -58.645 0.858654 -23.6068 38.2931 -58.645 38.2931 9.14254 GPRESSAVG: 45681000 16.7485 0.0243703 -58.1862 1.52914 -22.784 35.9684 -57.3602 38.9505 9.91595 TIMING: 45681000 CPU: 67707.5, 0.00977286/step Wall: 67707.5, 0.00977286/step, 11.7247 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45681000 1925.6755 10442.3314 6809.4351 89.8994 -81335.4042 547.3163 0.0000 0.0000 24543.5862 -36977.1602 311.9031 -61520.7464 -36797.8751 310.0484 78.4673 80.9763 350115.1412 0.5307 1.2935 PRESSURE: 45681500 215.137 -16.1641 85.4221 -16.1641 413.9 -59.3097 85.4221 -59.3097 -592.176 GPRESSURE: 45681500 177.595 -11.2575 175.498 -51.9565 355.468 -90.7967 -18.0137 -256.474 -466.193 PRESSAVG: 45681500 54.5825 38.056 -20.2264 38.056 -51.1301 15.0291 -20.2264 15.0291 11.5052 GPRESSAVG: 45681500 51.7842 37.6289 -18.2374 37.576 -50.7551 13.8013 -23.2083 13.6567 10.6564 TIMING: 45681500 CPU: 67712.4, 0.009769/step Wall: 67712.4, 0.009769/step, 11.7187 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45681500 1829.9316 10389.2960 6907.8698 91.7931 -81531.1364 596.2680 0.0000 0.0000 24661.0219 -37054.9560 313.3955 -61715.9779 -36875.5619 310.8585 12.2872 22.2901 349321.2011 4.9859 3.8952 PRESSURE: 45682000 71.7323 64.3138 -131.517 64.3138 565.259 67.8509 -131.517 67.8509 -26.2761 GPRESSURE: 45682000 82.0078 -65.4577 -104.693 -8.41945 579.624 66.801 -95.4982 20.0883 -7.09438 PRESSAVG: 45682000 1.599 -37.7724 22.968 -37.7724 5.82961 -31.337 22.968 -31.337 -17.778 GPRESSAVG: 45682000 0.497466 -35.6543 21.832 -38.252 4.8301 -28.9959 24.1991 -31.8095 -16.9829 TIMING: 45682000 CPU: 67717.3, 0.00977858/step Wall: 67717.3, 0.00977858/step, 11.7289 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45682000 1900.6628 10430.8322 6847.6744 91.1279 -81415.1549 612.8284 0.0000 0.0000 24770.5316 -36761.4975 314.7871 -61532.0291 -36579.9482 311.7951 203.5719 218.1791 350143.5784 -3.4498 -3.8851 PRESSURE: 45682500 75.4635 436.327 223.082 436.327 645.333 -53.7326 223.082 -53.7326 636.679 GPRESSURE: 45682500 298.757 372.379 233.426 285.047 607.252 -190.856 281.138 -83.0641 532.042 PRESSAVG: 45682500 18.4497 -31.6717 -29.6845 -31.6717 -89.3013 25.9228 -29.6845 25.9228 2.69256 GPRESSAVG: 45682500 20.1358 -31.6931 -31.113 -31.9025 -89.0725 24.5718 -29.1981 25.8056 2.71316 TIMING: 45682500 CPU: 67722.2, 0.0097154/step Wall: 67722.2, 0.0097154/step, 11.6517 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45682500 1869.6723 10369.3278 6873.8844 95.4935 -81891.7599 789.0614 0.0000 0.0000 24600.5861 -37293.7345 312.6274 -61894.3205 -37105.5681 311.1375 452.4919 479.3503 349014.6857 -22.7197 -22.0745 LDB: ============= START OF LOAD BALANCING ============== 67724.4 LDB: ============== END OF LOAD BALANCING =============== 67724.4 LDB: =============== DONE WITH MIGRATION ================ 67724.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67724.7 LDB: Largest compute 2527 load 0.044920 is 13.7% of average load 0.328697 LDB: Average compute 0.012469 is 3.8% of average load 0.328697 LDB: TIME 67724.7 LOAD: AVG 0.328697 MAX 0.34784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67724.7 LOAD: AVG 0.328697 MAX 0.34784 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67724.7 LOAD: AVG 0.328697 MAX 0.34784 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67724.7 LDB: =============== DONE WITH MIGRATION ================ 67724.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45683000 -402.332 -38.6847 12.5166 -38.6847 -146.277 -40.0088 12.5166 -40.0088 172.656 GPRESSURE: 45683000 -161.404 37.6409 165.941 25.2124 -258.957 8.46724 -29.517 -142.029 138.789 PRESSAVG: 45683000 7.28527 -0.313042 18.1836 -0.313042 -63.5985 30.5007 18.1836 30.5007 -31.4393 GPRESSAVG: 45683000 6.15512 0.867886 18.798 -0.539963 -64.5801 32.1504 17.9448 31.1096 -30.5973 TIMING: 45683000 CPU: 67727, 0.0097593/step Wall: 67727, 0.0097593/step, 11.703 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45683000 1888.0113 10324.3589 6926.1637 86.0198 -81698.7365 769.0687 0.0000 0.0000 24372.4425 -37332.6716 309.7282 -61705.1141 -37164.6993 309.7015 -125.3179 -93.8575 349962.2951 -29.2509 -29.6741 PRESSURE: 45683500 13.4378 22.6097 -191.484 22.6097 125.072 -194.962 -191.484 -194.962 227.052 GPRESSURE: 45683500 88.6946 144.995 -64.1572 5.05863 206.896 -162.746 -257.806 -320.199 182.885 PRESSAVG: 45683500 -4.40023 -8.00329 -4.03539 -8.00329 -22.4676 94.0638 -4.03539 94.0638 1.3686 GPRESSAVG: 45683500 -3.6824 -8.26601 -4.79261 -8.16994 -21.9064 92.3926 -4.80782 94.6263 2.19418 TIMING: 45683500 CPU: 67731.9, 0.00969403/step Wall: 67731.9, 0.00969403/step, 11.6234 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45683500 1882.6634 10392.2690 6923.5432 95.4519 -81364.5811 557.2877 0.0000 0.0000 24068.9559 -37444.4100 305.8714 -61513.3658 -37276.5556 309.6417 121.8540 159.4920 349261.2566 -8.4997 -7.7982 PRESSURE: 45684000 -399.101 209.796 154.889 209.796 -172.383 440.437 154.889 440.437 -315.499 GPRESSURE: 45684000 -228.843 94.4888 68.1939 145.072 -215.091 355.512 210.377 373.752 -378.632 PRESSAVG: 45684000 47.2985 2.39571 49.8456 2.39571 -30.9962 90.979 49.8456 90.979 16.1699 GPRESSAVG: 45684000 47.3831 1.77275 49.2749 3.33009 -27.7097 91.519 50.3636 91.3896 15.3613 TIMING: 45684000 CPU: 67736.7, 0.0096952/step Wall: 67736.7, 0.0096952/step, 11.6235 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45684000 1928.1165 10423.5572 6942.3231 89.5276 -81687.0120 704.8680 0.0000 0.0000 24361.2364 -37237.3832 309.5858 -61598.6196 -37058.7605 309.1781 -295.6610 -274.1888 349949.9239 10.8241 11.6783 LDB: ============= START OF LOAD BALANCING ============== 67739.9 LDB: ============== END OF LOAD BALANCING =============== 67739.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67739.9 LDB: ============= START OF LOAD BALANCING ============== 67740.3 LDB: Largest compute 2548 load 0.042384 is 12.9% of average load 0.329828 LDB: Average compute 0.012459 is 3.8% of average load 0.329828 LDB: TIME 67740.3 LOAD: AVG 0.329828 MAX 0.35426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67740.3 LOAD: AVG 0.329828 MAX 0.35426 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67740.3 LOAD: AVG 0.329828 MAX 0.349306 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67740.3 LDB: =============== DONE WITH MIGRATION ================ 67740.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45684500 -108.037 184.554 453.221 184.554 157.725 -127.47 453.221 -127.47 -81.9464 GPRESSURE: 45684500 -163.266 230.074 390.162 142.301 261.995 -176.313 361.983 12.2973 -95.2838 PRESSAVG: 45684500 -7.37725 17.0939 46.4034 17.0939 -22.8592 53.1821 46.4034 53.1821 31.0479 GPRESSAVG: 45684500 -7.86295 18.48 47.5908 15.4946 -24.5392 53.1388 45.9642 52.6715 29.1589 TIMING: 45684500 CPU: 67741.6, 0.00976884/step Wall: 67741.6, 0.00976884/step, 11.7104 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45684500 1923.7161 10527.0187 6865.0100 94.2838 -81315.9503 471.4448 0.0000 0.0000 24395.5266 -37038.9504 310.0215 -61434.4769 -36863.3111 310.2194 -10.7527 1.1485 351729.3063 0.2705 -1.0811 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 -422.876 299.549 -109.445 299.549 66.0027 -131.691 -109.445 -131.691 140.366 GPRESSURE: 45685000 -316.03 314.254 -129.576 245.17 10.8936 11.4445 -99.0354 -125.277 176.562 PRESSAVG: 45685000 -70.8056 38.8338 16.7356 38.8338 9.88449 11.6916 16.7356 11.6916 10.9762 GPRESSAVG: 45685000 -71.2948 38.3078 15.5784 40.2685 10.4254 12.4258 19.3433 10.725 11.9947 TIMING: 45685000 CPU: 67746.6, 0.00997858/step Wall: 67746.6, 0.00997858/step, 11.9604 hours remaining, 3951.605469 MB of memory 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 1886.1881 10437.4950 6861.7784 91.8737 -81315.1661 420.1219 0.0000 0.0000 24587.4767 -37030.2325 312.4609 -61617.7091 -36850.9592 310.2959 -72.1690 -42.8580 350589.2347 -16.6483 -16.2916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45685000 PRESSURE: 45685500 191.087 58.8879 -36.6308 58.8879 -341.039 190.249 -36.6308 190.249 841.988 GPRESSURE: 45685500 311.717 -52.9217 -201.924 -91.9586 -412.851 143.159 -136.095 241.749 798.192 PRESSAVG: 45685500 21.9035 13.7513 43.7558 13.7513 14.2393 19.5323 43.7558 19.5323 -13.2833 GPRESSAVG: 45685500 21.122 14.5923 42.9419 14.0275 16.3866 19.6523 45.0673 20.1542 -13.5101 TIMING: 45685500 CPU: 67751.5, 0.00980104/step Wall: 67751.5, 0.00980104/step, 11.7463 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45685500 1880.8090 10462.8070 6925.3790 98.4530 -81382.7030 585.9251 0.0000 0.0000 24469.5516 -36959.7782 310.9622 -61429.3298 -36781.5531 310.8728 230.6787 232.3528 351731.6044 7.6198 7.9995 LDB: ============= START OF LOAD BALANCING ============== 67755.7 LDB: ============== END OF LOAD BALANCING =============== 67755.7 LDB: =============== DONE WITH MIGRATION ================ 67755.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67756 LDB: Largest compute 2613 load 0.042542 is 12.9% of average load 0.329447 LDB: Average compute 0.012441 is 3.8% of average load 0.329447 LDB: TIME 67756.1 LOAD: AVG 0.329447 MAX 0.352669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67756.1 LOAD: AVG 0.329447 MAX 0.352669 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67756.1 LOAD: AVG 0.329447 MAX 0.348862 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67756.1 LDB: =============== DONE WITH MIGRATION ================ 67756.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45686000 -119.635 16.8176 140.607 16.8176 131.968 78.695 140.607 78.695 -149.269 GPRESSURE: 45686000 -83.6419 -16.2663 73.2296 35.106 72.7322 80.0061 144.304 32.7618 -83.4911 PRESSAVG: 45686000 -6.98777 -51.9679 25.2204 -51.9679 16.5704 52.6557 25.2204 52.6557 6.17293 GPRESSAVG: 45686000 -7.69179 -54.5458 25.2775 -51.163 14.5208 52.3195 24.3941 53.7114 6.34232 TIMING: 45686000 CPU: 67756.4, 0.00977913/step Wall: 67756.4, 0.00977913/step, 11.7187 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45686000 1975.2854 10387.4844 6908.8026 78.3794 -81789.2654 807.1161 0.0000 0.0000 24552.4637 -37079.7338 312.0159 -61632.1975 -36896.8440 310.2678 -45.6456 -31.4669 349651.2302 5.2519 4.3904 PRESSURE: 45686500 228.867 38.3132 -112.439 38.3132 94.9058 143.4 -112.439 143.4 378.576 GPRESSURE: 45686500 165.174 199.211 -63.2874 -68.6205 292.362 132.646 -191.33 180.431 313.432 PRESSAVG: 45686500 -22.6778 -7.36703 -7.71812 -7.36703 35.9477 -10.0501 -7.71812 -10.0501 3.09184 GPRESSAVG: 45686500 -22.0137 -5.12393 -6.87481 -8.94442 37.5614 -9.13334 -7.4918 -11.6503 4.39004 TIMING: 45686500 CPU: 67761.3, 0.00975397/step Wall: 67761.3, 0.00975397/step, 11.6872 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45686500 1883.5288 10557.5374 6884.2268 102.7274 -81184.6393 503.1227 0.0000 0.0000 24732.1216 -36521.3746 314.2990 -61253.4962 -36340.7336 311.9528 234.1161 256.9892 350472.9669 5.4539 6.6459 PRESSURE: 45687000 -116.255 -389.409 -221.497 -389.409 -189.226 127.92 -221.497 127.92 153.207 GPRESSURE: 45687000 -75.0015 -304.016 -216.497 -403.798 -119.029 39.5742 -255.528 107.881 143.748 PRESSAVG: 45687000 2.36288 -32.1923 4.89037 -32.1923 12.9899 71.1508 4.89037 71.1508 -0.15689 GPRESSAVG: 45687000 2.356 -32.1912 3.20542 -29.1308 11.2694 71.6567 5.21726 72.0152 -0.901144 TIMING: 45687000 CPU: 67766.1, 0.00973475/step Wall: 67766.1, 0.00973475/step, 11.6628 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45687000 1945.8170 10544.0408 6874.8514 103.7296 -81295.6250 643.3571 0.0000 0.0000 24490.5539 -36693.2751 311.2291 -61183.8290 -36526.2084 313.7431 -50.7581 -16.7608 350340.1992 5.0653 4.2414 LDB: ============= START OF LOAD BALANCING ============== 67771.3 LDB: ============== END OF LOAD BALANCING =============== 67771.3 LDB: =============== DONE WITH MIGRATION ================ 67771.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67771.7 LDB: Largest compute 2548 load 0.045052 is 13.7% of average load 0.329696 LDB: Average compute 0.012482 is 3.8% of average load 0.329696 LDB: TIME 67771.7 LOAD: AVG 0.329696 MAX 0.353616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67771.7 LOAD: AVG 0.329696 MAX 0.353616 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67771.7 LOAD: AVG 0.329696 MAX 0.348963 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67771.7 LDB: =============== DONE WITH MIGRATION ================ 67771.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45687500 -166.417 232.562 187.824 232.562 -182.023 -556.07 187.824 -556.07 79.4529 GPRESSURE: 45687500 -204.922 314.482 60.9588 150.1 -126.546 -514.781 184.834 -543.473 85.1391 PRESSAVG: 45687500 43.4149 -46.6656 -29.7477 -46.6656 -27.8713 23.925 -29.7477 23.925 -13.4994 GPRESSAVG: 45687500 43.8977 -47.105 -29.7551 -47.5658 -27.4691 22.438 -29.5528 23.8133 -15.0933 TIMING: 45687500 CPU: 67771, 0.00978624/step Wall: 67771, 0.00978624/step, 11.7231 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45687500 1904.0146 10502.7266 6862.5442 96.3004 -81554.7385 622.8157 0.0000 0.0000 24104.9782 -37461.3589 306.3292 -61566.3371 -37281.4280 310.9260 -89.6624 -82.1094 350405.5913 0.6814 0.4451 PRESSURE: 45688000 -115.916 250.547 -564.739 250.547 299.55 105.8 -564.739 105.8 75.3098 GPRESSURE: 45688000 -48.8499 110.454 -532.94 133.704 177.32 205.108 -625.52 93.0193 134.531 PRESSAVG: 45688000 15.9459 1.65914 -5.28453 1.65914 9.91389 44.3076 -5.28453 44.3076 -40.63 GPRESSAVG: 45688000 16.0873 -0.30001 -5.05878 1.8684 10.2209 45.4913 -4.00764 43.4795 -39.1767 TIMING: 45688000 CPU: 67775.9, 0.00974896/step Wall: 67775.9, 0.00974896/step, 11.6771 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45688000 1878.1301 10329.8625 6867.5947 94.0613 -81661.7667 761.2910 0.0000 0.0000 24379.7463 -37351.0808 309.8210 -61730.8271 -37174.2695 308.5955 86.3144 87.6671 349390.9142 -4.9234 -4.2895 PRESSURE: 45688500 -378.589 -549.843 -195.208 -549.843 -169.779 277.511 -195.208 277.511 -276.325 GPRESSURE: 45688500 -340.488 -495.231 -109.17 -361.776 -144.662 420.734 -223.261 197.217 -268.7 PRESSAVG: 45688500 -18.6036 -54.5944 -34.5095 -54.5944 31.5442 14.4889 -34.5095 14.4889 -35.6432 GPRESSAVG: 45688500 -16.0331 -54.015 -32.9457 -53.5063 30.5 15.0682 -36.3004 15.0719 -34.3631 TIMING: 45688500 CPU: 67780.8, 0.00981446/step Wall: 67780.8, 0.00981446/step, 11.7542 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45688500 1895.6722 10457.9260 6929.8266 100.5370 -81511.6014 661.8789 0.0000 0.0000 24307.7622 -37157.9985 308.9062 -61465.7607 -36973.0240 308.8453 -274.8974 -251.2833 350190.7017 -7.5675 -6.6321 LDB: ============= START OF LOAD BALANCING ============== 67786.9 LDB: ============== END OF LOAD BALANCING =============== 67786.9 LDB: =============== DONE WITH MIGRATION ================ 67786.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67787.3 LDB: Largest compute 2514 load 0.046503 is 14.1% of average load 0.329975 LDB: Average compute 0.012484 is 3.8% of average load 0.329975 LDB: TIME 67787.3 LOAD: AVG 0.329975 MAX 0.353956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67787.3 LOAD: AVG 0.329975 MAX 0.353956 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67787.3 LOAD: AVG 0.329975 MAX 0.347907 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67787.3 LDB: =============== DONE WITH MIGRATION ================ 67787.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45689000 -185.409 391.759 111.206 391.759 -244.811 6.44389 111.206 6.44389 -424 GPRESSURE: 45689000 -57.0939 341.42 -20.3401 114.016 -387.027 153.062 62.4009 -108.76 -403.467 PRESSAVG: 45689000 -56.6627 -19.7942 12.0973 -19.7942 40.8758 -3.68755 12.0973 -3.68755 4.33126 GPRESSAVG: 45689000 -58.3869 -18.3614 10.6264 -22.1419 41.3468 -3.16244 12.844 -4.69195 2.90044 TIMING: 45689000 CPU: 67785.7, 0.00974329/step Wall: 67785.7, 0.00974329/step, 11.6676 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45689000 1981.2613 10539.1769 6880.5175 76.9180 -81833.8356 817.2831 0.0000 0.0000 24407.1043 -37131.5744 310.1687 -61538.6787 -36951.8153 310.3834 -284.7398 -282.5293 350114.2245 -3.8185 -4.7132 PRESSURE: 45689500 -125.034 240.46 -181.72 240.46 273.91 227.363 -181.72 227.363 -90.7394 GPRESSURE: 45689500 20.3285 187.158 -226.095 -11.8686 188.189 174.935 -215.732 245.908 -115.333 PRESSAVG: 45689500 -22.7829 49.3561 -3.47876 49.3561 56.6794 -25.8737 -3.47876 -25.8737 21.1299 GPRESSAVG: 45689500 -23.4462 48.4268 -3.51209 49.3491 56.2381 -26.017 -3.8877 -25.8966 23.327 TIMING: 45689500 CPU: 67790.6, 0.00975306/step Wall: 67790.6, 0.00975306/step, 11.6779 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45689500 1930.2863 10592.3993 6989.9831 98.1437 -81846.7402 769.1449 0.0000 0.0000 24470.8719 -36995.9111 310.9790 -61466.7830 -36814.2661 310.6880 19.3786 31.0615 349003.2460 18.3421 18.7063 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 -290.009 463.669 173.977 463.669 352.63 37.9129 173.977 37.9129 -92.1607 GPRESSURE: 45690000 -141.785 451.298 169.392 406.025 337.076 5.7561 65.9884 100.186 -156.34 PRESSAVG: 45690000 5.62508 -27.2375 -27.6391 -27.2375 -6.35239 15.6815 -27.6391 15.6815 8.88141 GPRESSAVG: 45690000 4.85166 -24.6251 -27.8708 -27.5768 -5.75242 14.621 -27.4042 14.4966 9.18689 TIMING: 45690000 CPU: 67795.4, 0.00972368/step Wall: 67795.4, 0.00972368/step, 11.6414 hours remaining, 3951.605469 MB of memory 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 1949.2499 10523.2573 6960.0942 89.7229 -81418.6303 626.8157 0.0000 0.0000 24342.6516 -36926.8387 309.3496 -61269.4903 -36751.7455 311.2177 -9.8465 12.9838 351488.8801 2.7180 2.7620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45690000 PRESSURE: 45690500 -213.471 36.4211 59.8967 36.4211 -585.405 -37.9966 59.8967 -37.9966 -330.1 GPRESSURE: 45690500 -255.646 3.65932 -126.995 -94.1595 -493.28 24.259 198.52 -155.65 -331.44 PRESSAVG: 45690500 -28.0351 13.9602 -34.2412 13.9602 67.5714 -5.99839 -34.2412 -5.99839 2.77329 GPRESSAVG: 45690500 -28.9373 13.9451 -36.8709 14.988 66.827 -4.95141 -34.8056 -7.22573 2.95079 TIMING: 45690500 CPU: 67800.3, 0.0097376/step Wall: 67800.3, 0.0097376/step, 11.6567 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45690500 1967.8806 10542.6181 6940.1637 104.8682 -81282.3053 403.1273 0.0000 0.0000 24333.8558 -36989.7915 309.2378 -61323.6473 -36807.3102 310.6989 -376.3251 -360.1221 349885.2087 14.1032 13.6135 LDB: ============= START OF LOAD BALANCING ============== 67802.5 LDB: ============== END OF LOAD BALANCING =============== 67802.5 LDB: =============== DONE WITH MIGRATION ================ 67802.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67802.9 LDB: Largest compute 2514 load 0.045033 is 13.6% of average load 0.331240 LDB: Average compute 0.012494 is 3.8% of average load 0.331240 LDB: TIME 67802.9 LOAD: AVG 0.33124 MAX 0.361917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67802.9 LOAD: AVG 0.33124 MAX 0.361917 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67802.9 LOAD: AVG 0.33124 MAX 0.3508 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67802.9 LDB: =============== DONE WITH MIGRATION ================ 67802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45691000 149.563 57.7922 81.6876 57.7922 202.29 -95.5327 81.6876 -95.5327 635.786 GPRESSURE: 45691000 154.963 -50.6667 145.65 222.036 294.616 -46.1765 -23.3599 15.6682 584.587 PRESSAVG: 45691000 -1.62142 -40.0989 -44.7733 -40.0989 40.2924 24.932 -44.7733 24.932 19.0101 GPRESSAVG: 45691000 -1.36376 -41.5567 -45.9353 -43.4761 39.5417 24.2094 -42.2331 23.4669 19.9345 TIMING: 45691000 CPU: 67805.2, 0.00973044/step Wall: 67805.2, 0.00973044/step, 11.6468 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45691000 1891.9546 10487.9945 6918.0842 92.6124 -81472.9241 603.4286 0.0000 0.0000 24347.9387 -37130.9110 309.4168 -61478.8497 -36960.0152 310.4911 329.2129 344.7218 347952.5154 19.2271 19.3708 PRESSURE: 45691500 -558.385 324.878 183.809 324.878 -59.0573 -38.5852 183.809 -38.5852 -337.019 GPRESSURE: 45691500 -546.168 354.015 189.648 145.039 -149.195 101.702 184.636 40.146 -235.477 PRESSAVG: 45691500 19.1115 38.7126 -54.2632 38.7126 -9.75016 -11.1316 -54.2632 -11.1316 36.1251 GPRESSAVG: 45691500 17.4919 39.9338 -50.7422 38.8124 -8.75652 -11.7149 -56.3677 -12.5533 36.4134 TIMING: 45691500 CPU: 67810, 0.00976475/step Wall: 67810, 0.00976475/step, 11.6865 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45691500 1914.6924 10303.3153 6919.0475 105.6266 -81375.6929 470.1184 0.0000 0.0000 24258.3818 -37404.5108 308.2787 -61662.8926 -37239.4873 309.1783 -318.1536 -310.2801 350252.1181 15.1622 15.0496 PRESSURE: 45692000 581.966 13.872 105.466 13.872 250.396 130.773 105.466 130.773 401.945 GPRESSURE: 45692000 509.505 -36.3828 73.9137 58.783 261.349 12.041 17.0833 74.2266 497.772 PRESSAVG: 45692000 -75.8486 26.2065 -17.5323 26.2065 54.4851 7.62968 -17.5323 7.62968 -11.4331 GPRESSAVG: 45692000 -75.7422 25.304 -18.4366 24.477 52.4974 6.23295 -18.1491 5.90692 -12.5337 TIMING: 45692000 CPU: 67814.9, 0.00973655/step Wall: 67814.9, 0.00973655/step, 11.6514 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45692000 1858.6278 10378.1504 6972.4605 91.0780 -81526.4377 697.6992 0.0000 0.0000 24514.7892 -37013.6326 311.5371 -61528.4218 -36832.3054 309.5837 411.4357 422.8753 351248.2571 -10.9322 -11.9262 LDB: ============= START OF LOAD BALANCING ============== 67818.1 LDB: ============== END OF LOAD BALANCING =============== 67818.1 LDB: =============== DONE WITH MIGRATION ================ 67818.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67818.5 LDB: Largest compute 1464 load 0.042500 is 12.9% of average load 0.329631 LDB: Average compute 0.012451 is 3.8% of average load 0.329631 LDB: TIME 67818.5 LOAD: AVG 0.329631 MAX 0.355346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67818.5 LOAD: AVG 0.329631 MAX 0.355346 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67818.5 LOAD: AVG 0.329631 MAX 0.349255 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67818.5 LDB: =============== DONE WITH MIGRATION ================ 67818.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45692500 -332.737 314.996 -82.1291 314.996 599.133 -339.127 -82.1291 -339.127 -730.976 GPRESSURE: 45692500 -275.745 282.808 -56.1846 149.337 506.504 -339.343 -205.924 -246.634 -678.64 PRESSAVG: 45692500 43.5624 -11.9722 -34.2447 -11.9722 -4.64713 -18.1096 -34.2447 -18.1096 -34.4158 GPRESSAVG: 45692500 42.4412 -10.5301 -35.4525 -10.4925 -3.57498 -17.2172 -30.989 -18.3269 -34.1403 TIMING: 45692500 CPU: 67819.8, 0.00977048/step Wall: 67819.8, 0.00977048/step, 11.6907 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45692500 1941.7588 10348.4805 6915.7994 96.4743 -81441.0628 810.4788 0.0000 0.0000 24279.9703 -37048.1007 308.5530 -61328.0710 -36868.2143 310.6401 -154.8602 -149.2934 350425.1487 1.4998 1.5753 PRESSURE: 45693000 176.511 -28.1844 -215.668 -28.1844 -84.1848 -172.027 -215.668 -172.027 -316.262 GPRESSURE: 45693000 206.184 -230.833 -157.671 -93.8486 -78.1359 -255.052 -231.052 -53.2808 -263.368 PRESSAVG: 45693000 -102.023 33.8747 -37.6647 33.8747 64.3095 -38.7603 -37.6647 -38.7603 12.5517 GPRESSAVG: 45693000 -101.288 33.301 -37.8191 34.0252 64.0631 -39.7751 -36.0768 -41.0657 10.9149 TIMING: 45693000 CPU: 67824.6, 0.00967367/step Wall: 67824.6, 0.00967367/step, 11.5735 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45693000 1873.8088 10459.7397 6946.8608 97.9661 -81337.3917 613.3919 0.0000 0.0000 24498.6091 -36847.0154 311.3315 -61345.6244 -36663.4253 310.6495 -74.6452 -45.1066 350131.9447 -8.3874 -8.7702 PRESSURE: 45693500 124.641 494.264 -337.489 494.264 -734.928 -86.1116 -337.489 -86.1116 4.67518 GPRESSURE: 45693500 82.5884 286.793 -236.805 324.971 -662.66 -141.242 -289.18 -72.0453 48.8902 PRESSAVG: 45693500 39.9559 51.6724 -55.9609 51.6724 -21.8583 -1.16998 -55.9609 -1.16998 -1.71079 GPRESSAVG: 45693500 39.4107 51.0883 -55.7975 51.3108 -20.7818 -1.55094 -57.2935 -0.378565 -1.13484 TIMING: 45693500 CPU: 67829.5, 0.00972729/step Wall: 67829.5, 0.00972729/step, 11.6363 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45693500 1943.5425 10461.8768 6877.0413 99.0000 -81491.7887 660.0212 0.0000 0.0000 24131.3842 -37318.9228 306.6648 -61450.3070 -37139.9726 309.6312 -201.8704 -177.0604 349169.2111 5.4623 5.8313 LDB: ============= START OF LOAD BALANCING ============== 67833.6 LDB: ============== END OF LOAD BALANCING =============== 67833.6 LDB: =============== DONE WITH MIGRATION ================ 67833.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67834 LDB: Largest compute 95 load 0.046211 is 14.0% of average load 0.330844 LDB: Average compute 0.012551 is 3.8% of average load 0.330844 LDB: TIME 67834 LOAD: AVG 0.330844 MAX 0.357022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67834 LOAD: AVG 0.330844 MAX 0.357022 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67834 LOAD: AVG 0.330844 MAX 0.349158 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67834 LDB: =============== DONE WITH MIGRATION ================ 67834 Info: useSync: 1 useProxySync: 0 PRESSURE: 45694000 205.935 27.051 -30.2672 27.051 67.7231 92.0316 -30.2672 92.0316 716.184 GPRESSURE: 45694000 225.229 21.0255 16.9564 132.699 120.295 113.969 42.2034 -72.9635 670.548 PRESSAVG: 45694000 -15.468 -49.2361 -67.1416 -49.2361 -2.28268 -13.6344 -67.1416 -13.6344 24.6638 GPRESSAVG: 45694000 -13.7328 -47.675 -67.4274 -49.5451 -0.54017 -12.1271 -67.3607 -14.2231 24.9972 TIMING: 45694000 CPU: 67834.4, 0.00974181/step Wall: 67834.4, 0.0097418/step, 11.6523 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45694000 1890.8986 10566.2026 6899.6097 89.4145 -81444.5756 591.3954 0.0000 0.0000 24381.7910 -37025.2639 309.8470 -61407.0549 -36845.6858 309.9757 329.9472 338.6906 349766.2811 2.3044 3.5747 PRESSURE: 45694500 -816.303 -349.304 -6.69692 -349.304 112.871 180.023 -6.69692 180.023 -93.1118 GPRESSURE: 45694500 -778.776 -198.052 -19.2854 -405.19 184.324 66.0089 -212.981 320.054 -197.468 PRESSAVG: 45694500 -28.8352 -45.3702 -9.15441 -45.3702 24.7109 -23.7448 -9.15441 -23.7448 11.7218 GPRESSAVG: 45694500 -28.2454 -45.2341 -10.251 -46.2066 23.4705 -24.1686 -9.78765 -23.437 11.5732 TIMING: 45694500 CPU: 67839.2, 0.00970222/step Wall: 67839.2, 0.00970222/step, 11.6036 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45694500 1862.4500 10418.5656 6914.6143 82.1831 -81460.8593 418.4012 0.0000 0.0000 24438.5023 -37326.1429 310.5677 -61764.6453 -37147.7164 309.8113 -265.5145 -263.9733 350108.7094 2.5325 2.2661 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 -743.569 85.5226 -5.6824 85.5226 -84.9732 -79.954 -5.6824 -79.954 -345.703 GPRESSURE: 45695000 -604.19 -13.8749 12.2613 28.3 -207.44 -26.7466 -2.10744 -102.472 -301.953 PRESSAVG: 45695000 -31.7389 -58.3461 -60.6577 -58.3461 39.8012 -21.3244 -60.6577 -21.3244 14.641 GPRESSAVG: 45695000 -31.5932 -59.0266 -60.117 -56.1515 39.9673 -21.4381 -60.3283 -20.6577 15.029 TIMING: 45695000 CPU: 67844.1, 0.00975494/step Wall: 67844.1, 0.00975495/step, 11.6653 hours remaining, 3951.605469 MB of memory 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 1895.7612 10352.4711 6932.9149 93.3817 -81579.3333 546.5516 0.0000 0.0000 24482.1320 -37276.1209 311.1221 -61758.2528 -37092.2174 310.1338 -391.4149 -371.1943 350329.2626 7.5678 7.8010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45695000 LDB: ============= START OF LOAD BALANCING ============== 67849.2 LDB: ============== END OF LOAD BALANCING =============== 67849.2 LDB: =============== DONE WITH MIGRATION ================ 67849.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67849.6 LDB: Largest compute 95 load 0.044107 is 13.3% of average load 0.330859 LDB: Average compute 0.012463 is 3.8% of average load 0.330859 LDB: TIME 67849.6 LOAD: AVG 0.330859 MAX 0.35503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67849.6 LOAD: AVG 0.330859 MAX 0.35503 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67849.6 LOAD: AVG 0.330859 MAX 0.34997 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67849.6 LDB: =============== DONE WITH MIGRATION ================ 67849.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45695500 207.629 58.6621 -24.194 58.6621 -270.26 -394.832 -24.194 -394.832 -149.799 GPRESSURE: 45695500 112.943 178.402 -217.781 -23.9022 -161.188 -268.722 30.8002 -424.207 -49.713 PRESSAVG: 45695500 36.7691 -39.7925 -61.2266 -39.7925 -44.7207 1.19666 -61.2266 1.19666 -24.2659 GPRESSAVG: 45695500 35.7868 -39.7446 -61.352 -40.245 -46.0958 2.02782 -60.3277 -1.73033 -23.6316 TIMING: 45695500 CPU: 67849, 0.00974562/step Wall: 67849, 0.00974562/step, 11.6528 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45695500 1931.6069 10388.8807 6866.4345 81.1688 -81879.7393 766.6268 0.0000 0.0000 24286.5839 -37558.4378 308.6371 -61845.0216 -37386.7019 309.1636 -70.8100 -32.6524 349092.1679 -10.7391 -11.3136 PRESSURE: 45696000 568.057 156.507 -81.513 156.507 -103.139 408.927 -81.513 408.927 -15.1976 GPRESSURE: 45696000 564.502 22.3014 -90.881 160.86 -19.2063 331.977 -37.803 309.245 -101.73 PRESSAVG: 45696000 16.4694 -56.9845 -3.48567 -56.9845 -12.8468 -16.6547 -3.48567 -16.6547 -4.92181 GPRESSAVG: 45696000 16.0053 -54.3614 -3.67789 -58.3186 -11.1248 -16.5424 -2.65407 -14.1576 -4.57192 TIMING: 45696000 CPU: 67853.8, 0.00974054/step Wall: 67853.8, 0.00974054/step, 11.6454 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45696000 1946.4054 10423.0217 6878.2061 87.2896 -81893.2426 914.8691 0.0000 0.0000 24360.1725 -37283.2782 309.5722 -61643.4507 -37112.1106 308.8756 149.9069 147.8551 349835.1783 -0.4331 0.1029 PRESSURE: 45696500 35.9183 -91.8178 309.942 -91.8178 -109.39 176.798 309.942 176.798 173.131 GPRESSURE: 45696500 -20.9099 -72.2019 375.347 26.7611 12.1729 114.592 -54.5306 178.266 190.732 PRESSAVG: 45696500 123.325 13.3634 8.74426 13.3634 -42.9282 -13.6149 8.74426 -13.6149 23.2637 GPRESSAVG: 45696500 122.63 15.1972 7.8167 13.7489 -43.0119 -14.3611 8.8317 -14.5671 23.1922 TIMING: 45696500 CPU: 67858.7, 0.00972553/step Wall: 67858.7, 0.00972553/step, 11.6261 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45696500 1928.4751 10279.8447 6884.2284 83.4472 -81504.4242 547.4858 0.0000 0.0000 24311.1751 -37469.7678 308.9496 -61780.9429 -37289.2801 309.0416 33.2198 60.6649 350082.9155 34.5534 34.2702 LDB: ============= START OF LOAD BALANCING ============== 67864.8 LDB: ============== END OF LOAD BALANCING =============== 67864.8 LDB: =============== DONE WITH MIGRATION ================ 67864.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67865.2 LDB: Largest compute 2514 load 0.046971 is 14.2% of average load 0.331128 LDB: Average compute 0.012485 is 3.8% of average load 0.331128 LDB: TIME 67865.2 LOAD: AVG 0.331128 MAX 0.360255 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67865.2 LOAD: AVG 0.331128 MAX 0.360255 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67865.2 LOAD: AVG 0.331128 MAX 0.350343 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67865.2 LDB: =============== DONE WITH MIGRATION ================ 67865.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45697000 -198.818 -336.944 -242.374 -336.944 -271.255 -44.3004 -242.374 -44.3004 -417.089 GPRESSURE: 45697000 -29.7923 -102.899 -239.337 -393.412 -371.887 -485.649 -366.499 -63.5034 -412.456 PRESSAVG: 45697000 42.051 -28.0007 20.6951 -28.0007 -17.1874 13.2999 20.6951 13.2999 17.6118 GPRESSAVG: 45697000 43.4379 -28.6843 21.0493 -28.0707 -17.2708 10.9778 19.624 16.77 18.0389 TIMING: 45697000 CPU: 67863.6, 0.0098056/step Wall: 67863.6, 0.0098056/step, 11.7204 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45697000 1910.3253 10497.2245 6899.1123 98.3504 -81654.9321 679.1625 0.0000 0.0000 24232.4444 -37338.3128 307.9491 -61570.7571 -37170.0440 308.5827 -295.7210 -271.3786 349752.4849 14.1585 14.7353 PRESSURE: 45697500 -112.988 -141.37 -32.4984 -141.37 -108.318 -94.3395 -32.4984 -94.3395 -441.21 GPRESSURE: 45697500 -186.354 -91.6232 35.7067 -63.6119 -52.1518 -49.9831 123.559 -85.1977 -385.508 PRESSAVG: 45697500 70.4961 -45.3518 -46.751 -45.3518 5.9078 11.9541 -46.751 11.9541 -6.40506 GPRESSAVG: 45697500 71.3852 -44.2577 -46.3554 -44.4994 7.19154 11.801 -45.1903 11.0281 -6.24834 TIMING: 45697500 CPU: 67868.4, 0.00967782/step Wall: 67868.4, 0.00967783/step, 11.5663 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45697500 1927.7954 10488.9012 6899.4858 84.5239 -81448.0826 527.7321 0.0000 0.0000 24491.9137 -37027.7305 311.2464 -61519.6441 -36845.7215 309.8260 -220.8385 -208.0048 349857.0872 23.3330 24.1095 PRESSURE: 45698000 -253.523 145.458 154.759 145.458 -159.181 -116.211 154.759 -116.211 213.504 GPRESSURE: 45698000 -225.364 120.261 5.15047 275.904 -145.244 -302.084 228.289 -204.679 158.911 PRESSAVG: 45698000 9.43461 -41.6545 -22.2479 -41.6545 8.77058 15.4292 -22.2479 15.4292 9.69704 GPRESSAVG: 45698000 9.41898 -40.5395 -22.6749 -41.0126 9.11476 15.3442 -24.463 16.1845 8.13762 TIMING: 45698000 CPU: 67873.3, 0.00961315/step Wall: 67873.3, 0.00961315/step, 11.4877 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45698000 1884.5450 10476.0374 6911.8966 91.8782 -81637.5617 717.0631 0.0000 0.0000 24356.3216 -37199.8197 309.5233 -61556.1414 -37021.4631 311.2959 -66.3999 -70.5655 349206.4867 9.3007 8.8905 PRESSURE: 45698500 312.921 -296.748 193.947 -296.748 651.68 -50.5064 193.947 -50.5064 -328.425 GPRESSURE: 45698500 256.583 -192.261 68.9821 -202.655 630.492 -44.3203 -76.5093 -53.1252 -227.18 PRESSAVG: 45698500 17.3738 -3.50186 -26.3589 -3.50186 -60.9701 -8.34745 -26.3589 -8.34745 2.02979 GPRESSAVG: 45698500 19.0317 -4.1437 -26.0372 -4.84748 -58.8898 -8.92852 -24.7706 -7.9894 1.16284 TIMING: 45698500 CPU: 67878.1, 0.00960935/step Wall: 67878.1, 0.00960935/step, 11.4818 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45698500 1861.2534 10493.8555 6843.0180 84.5949 -81808.9287 742.2850 0.0000 0.0000 24502.7864 -37281.1355 311.3846 -61783.9219 -37104.4200 309.6814 212.0588 219.9648 348965.6397 -13.8555 -12.8984 LDB: ============= START OF LOAD BALANCING ============== 67880.2 LDB: ============== END OF LOAD BALANCING =============== 67880.2 LDB: =============== DONE WITH MIGRATION ================ 67880.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67880.6 LDB: Largest compute 2514 load 0.044380 is 13.4% of average load 0.330139 LDB: Average compute 0.012494 is 3.8% of average load 0.330139 LDB: TIME 67880.6 LOAD: AVG 0.330139 MAX 0.352317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67880.6 LOAD: AVG 0.330139 MAX 0.352317 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67880.6 LOAD: AVG 0.330139 MAX 0.348067 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67880.6 LDB: =============== DONE WITH MIGRATION ================ 67880.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45699000 -189.11 123.624 -98.8627 123.624 38.31 -222.915 -98.8627 -222.915 645.026 GPRESSURE: 45699000 -28.1132 301.308 -40.2423 205.891 122.868 -284.201 -112.914 -88.7441 451.886 PRESSAVG: 45699000 42.0198 30.2572 -4.59828 30.2572 -8.63834 35.841 -4.59828 35.841 9.27563 GPRESSAVG: 45699000 41.9779 30.1475 -4.39266 30.3952 -9.12929 34.721 -3.08255 35.1513 7.98349 TIMING: 45699000 CPU: 67882.9, 0.00977529/step Wall: 67882.9, 0.00977529/step, 11.6788 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45699000 1917.1824 10469.0497 6916.0230 95.7703 -81427.5714 610.0633 0.0000 0.0000 24454.6928 -36964.7899 310.7734 -61419.4827 -36780.4590 310.4058 164.7420 182.2136 349753.5701 14.2190 13.6107 PRESSURE: 45699500 -97.5058 -41.8143 571.985 -41.8143 -389.002 -95.8898 571.985 -95.8898 401.731 GPRESSURE: 45699500 -167.585 -35.5314 694.121 -30.1537 -220.917 -129.131 634.444 -0.815134 415.543 PRESSAVG: 45699500 -43.5715 -39.1404 34.6759 -39.1404 11.1565 -7.83103 34.6759 -7.83103 -11.6973 GPRESSAVG: 45699500 -44.8235 -40.441 34.054 -40.2325 11.457 -9.10626 33.6983 -7.26888 -9.7535 TIMING: 45699500 CPU: 67887.8, 0.00972048/step Wall: 67887.8, 0.00972048/step, 11.6119 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45699500 1922.6659 10624.4535 6892.0758 90.1541 -81610.3750 631.7736 0.0000 0.0000 24174.3311 -37274.9211 307.2105 -61449.2522 -37097.7805 310.2371 -28.2591 9.0137 350469.0101 -14.7041 -14.3733 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 101.385 -155.881 -45.6895 -155.881 -9.55366 137.217 -45.6895 137.217 -454.447 GPRESSURE: 45700000 62.8658 -321.286 -49.6208 -148.697 1.30372 108.357 19.4497 3.49565 -382.775 PRESSAVG: 45700000 -34.1512 -17.7496 25.4308 -17.7496 28.8119 37.6485 25.4308 37.6485 -17.4577 GPRESSAVG: 45700000 -34.4579 -16.6762 24.0672 -17.2952 26.0999 38.9534 25.0948 38.6134 -17.1388 TIMING: 45700000 CPU: 67892.6, 0.00967465/step Wall: 67892.6, 0.00967465/step, 11.5558 hours remaining, 3951.605469 MB of memory 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 1886.3160 10380.4573 6888.5114 105.0824 -81443.9122 609.3395 0.0000 0.0000 24292.2553 -37281.9502 308.7091 -61574.2055 -37102.8913 309.5884 -120.8721 -106.2019 349056.2506 -7.5990 -8.4989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45700000 LDB: ============= START OF LOAD BALANCING ============== 67895.8 LDB: ============== END OF LOAD BALANCING =============== 67895.8 LDB: =============== DONE WITH MIGRATION ================ 67895.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67896.2 LDB: Largest compute 95 load 0.046920 is 14.2% of average load 0.329694 LDB: Average compute 0.012468 is 3.8% of average load 0.329694 LDB: TIME 67896.2 LOAD: AVG 0.329694 MAX 0.365945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67896.2 LOAD: AVG 0.329694 MAX 0.365945 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67896.2 LOAD: AVG 0.329694 MAX 0.349118 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67896.2 LDB: =============== DONE WITH MIGRATION ================ 67896.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45700500 -451.991 -122.373 11.4901 -122.373 -47.8003 100.684 11.4901 100.684 22.8885 GPRESSURE: 45700500 -391.988 -238.164 0.428445 -49.8972 -48.8282 217.368 115.754 155.091 23.0931 PRESSAVG: 45700500 47.3668 -15.5082 15.8572 -15.5082 -16.7668 -19.1216 15.8572 -19.1216 -20.8858 GPRESSAVG: 45700500 49.0341 -16.3731 16.8394 -14.2394 -15.8101 -18.9358 16.6127 -18.566 -22.8429 TIMING: 45700500 CPU: 67897.5, 0.00971751/step Wall: 67897.5, 0.00971751/step, 11.6057 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45700500 1907.3371 10362.1957 6815.9947 85.1908 -81512.4921 590.9394 0.0000 0.0000 24457.0117 -37293.8227 310.8029 -61750.8344 -37126.6171 309.3623 -158.9677 -139.2411 350839.0374 3.2381 3.4603 PRESSURE: 45701000 -206.781 15.0922 184.596 15.0922 -392.658 -206.968 184.596 -206.968 -346.894 GPRESSURE: 45701000 -214.209 -4.07231 268.439 84.5931 -368.807 -104.553 118.712 -97.3742 -277.511 PRESSAVG: 45701000 7.38141 43.591 83.3945 43.591 -74.7104 -13.3181 83.3945 -13.3181 -1.33925 GPRESSAVG: 45701000 7.80781 45.269 82.8021 42.2774 -74.4551 -12.9571 84.6702 -12.1767 -0.539366 TIMING: 45701000 CPU: 67902.3, 0.00968474/step Wall: 67902.3, 0.00968474/step, 11.5652 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45701000 1910.5855 10366.5055 6874.4505 89.6472 -81666.3021 726.3918 0.0000 0.0000 24245.1165 -37453.6050 308.1101 -61698.7214 -37281.7256 309.7325 -315.4445 -286.8423 350018.3188 -22.8894 -22.3956 PRESSURE: 45701500 -395.271 17.8019 177.169 17.8019 -675.019 -5.17274 177.169 -5.17274 -29.6846 GPRESSURE: 45701500 -315.132 194.831 215.145 -235.288 -754.797 52.8351 193.198 84.333 55.0964 PRESSAVG: 45701500 -21.3449 32.1915 10.0786 32.1915 8.74532 -96.3791 10.0786 -96.3791 15.2201 GPRESSAVG: 45701500 -21.7244 30.843 11.8818 29.677 8.86182 -95.4386 9.9119 -97.8037 16.8029 TIMING: 45701500 CPU: 67907.2, 0.00975508/step Wall: 67907.2, 0.00975508/step, 11.6478 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45701500 1902.2242 10353.1931 6851.5349 92.9742 -81599.3490 655.3811 0.0000 0.0000 24443.8810 -37300.1605 310.6360 -61744.0415 -37122.7474 309.7637 -366.6583 -338.2773 350265.6336 0.8735 1.3135 LDB: ============= START OF LOAD BALANCING ============== 67911.4 LDB: ============== END OF LOAD BALANCING =============== 67911.4 LDB: =============== DONE WITH MIGRATION ================ 67911.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67911.8 LDB: Largest compute 2514 load 0.044289 is 13.4% of average load 0.330195 LDB: Average compute 0.012433 is 3.8% of average load 0.330195 LDB: TIME 67911.8 LOAD: AVG 0.330195 MAX 0.357738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67911.8 LOAD: AVG 0.330195 MAX 0.357738 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67911.8 LOAD: AVG 0.330195 MAX 0.34935 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67911.8 LDB: =============== DONE WITH MIGRATION ================ 67911.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45702000 -294.539 140.447 -27.0715 140.447 -1131.33 232.395 -27.0715 232.395 -91.6703 GPRESSURE: 45702000 -338.455 99.0367 -91.3477 67.7439 -1166.94 170.907 31.1234 59.5703 78.701 PRESSAVG: 45702000 41.3536 -8.86167 -30.7782 -8.86167 -70.3407 -4.21319 -30.7782 -4.21319 -26.7861 GPRESSAVG: 45702000 40.0324 -10.358 -30.0756 -7.49792 -71.2528 -6.26822 -32.2713 -3.78093 -24.6681 TIMING: 45702000 CPU: 67912.1, 0.00977969/step Wall: 67912.1, 0.00977969/step, 11.6759 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45702000 1942.5284 10450.2377 6897.6194 88.8676 -81455.1364 541.1493 0.0000 0.0000 24633.7355 -36900.9987 313.0487 -61534.7342 -36722.5745 310.3419 -505.8451 -475.5646 350621.9783 -18.5911 -18.6295 PRESSURE: 45702500 163.543 -7.04144 -76.6393 -7.04144 48.4708 -11.2723 -76.6393 -11.2723 -337.387 GPRESSURE: 45702500 226.251 181.06 -113.619 137.015 6.72689 -91.2652 -190.7 121.066 -301.247 PRESSAVG: 45702500 108.203 38.6914 -26.9186 38.6914 -41.9539 -81.0446 -26.9187 -81.0446 16.7756 GPRESSAVG: 45702500 107.871 39.3394 -27.2729 39.6906 -41.8412 -80.1221 -27.9547 -82.0402 16.3281 TIMING: 45702500 CPU: 67917, 0.00972218/step Wall: 67917, 0.00972218/step, 11.6059 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45702500 1903.2446 10583.0810 6920.3196 80.0159 -81337.0415 499.9117 0.0000 0.0000 24362.0655 -36988.4032 309.5963 -61350.4688 -36818.6310 311.7065 -41.7911 -22.7562 349878.4859 27.6748 27.4527 PRESSURE: 45703000 412.127 125.039 -81.6286 125.039 169.478 -501.011 -81.6286 -501.011 335.987 GPRESSURE: 45703000 319.841 314.595 -183.575 86.1543 378.399 -421.885 -107.027 -436.378 276.81 PRESSAVG: 45703000 -13.0026 -3.25598 54.4175 -3.25598 6.75347 -84.4093 54.4175 -84.4093 -12.6262 GPRESSAVG: 45703000 -13.3207 -2.48731 53.2048 -4.36507 7.46572 -85.4588 54.7448 -85.4248 -12.4343 TIMING: 45703000 CPU: 67921.8, 0.00971166/step Wall: 67921.8, 0.00971166/step, 11.5919 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45703000 1891.4496 10483.2669 6935.1789 91.8880 -81744.5686 662.2337 0.0000 0.0000 24507.8522 -37172.6993 311.4490 -61680.5515 -36990.6821 310.6707 305.8641 325.0166 348248.9657 -6.2918 -6.0964 LDB: ============= START OF LOAD BALANCING ============== 67927 LDB: ============== END OF LOAD BALANCING =============== 67927 LDB: =============== DONE WITH MIGRATION ================ 67927 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67927.4 LDB: Largest compute 2527 load 0.043810 is 13.3% of average load 0.330454 LDB: Average compute 0.012477 is 3.8% of average load 0.330454 LDB: TIME 67927.4 LOAD: AVG 0.330454 MAX 0.359422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67927.4 LOAD: AVG 0.330454 MAX 0.359422 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67927.4 LOAD: AVG 0.330454 MAX 0.349696 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67927.4 LDB: =============== DONE WITH MIGRATION ================ 67927.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45703500 -37.0853 -118.332 -243.74 -118.332 74.8897 -9.23295 -243.74 -9.23295 -606.582 GPRESSURE: 45703500 -64.7163 -63.2259 -340.932 -136.54 -1.23552 27.1392 -283.746 141.57 -453.948 PRESSAVG: 45703500 16.5862 -35.2418 11.4863 -35.2418 8.11567 -81.0066 11.4863 -81.0066 -6.42448 GPRESSAVG: 45703500 17.0666 -34.6337 11.7908 -35.3028 7.43854 -82.4409 13.1054 -82.7486 -5.75642 TIMING: 45703500 CPU: 67926.7, 0.00979312/step Wall: 67926.7, 0.00979312/step, 11.6878 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45703500 1921.8668 10331.1315 6873.9983 93.3276 -81586.9655 468.4392 0.0000 0.0000 24521.5337 -37376.6684 311.6228 -61898.2021 -37204.1137 309.8682 -189.5924 -173.2999 350165.3846 6.0925 6.2496 PRESSURE: 45704000 2.7628 113.043 27.3698 113.043 134.321 168.828 27.3698 168.828 -302.328 GPRESSURE: 45704000 -40.1251 181.352 -78.7697 -26.7353 96.8952 127.117 91.3851 5.91555 -147.68 PRESSAVG: 45704000 38.3827 34.3069 9.45895 34.3069 -5.56567 -88.1846 9.45895 -88.1846 -14.9646 GPRESSAVG: 45704000 38.1949 35.3179 10.8434 32.2192 -6.92133 -88.9832 5.55156 -87.3247 -13.7951 TIMING: 45704000 CPU: 67931.6, 0.00972394/step Wall: 67931.6, 0.00972394/step, 11.6039 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45704000 1959.7589 10439.0259 6892.8462 101.4216 -81525.0917 680.8987 0.0000 0.0000 24308.5328 -37142.6075 308.9160 -61451.1404 -36971.2269 309.6392 -55.0814 -30.3034 350807.7642 5.9508 5.8261 PRESSURE: 45704500 155.327 -74.7982 73.0093 -74.7982 -701.195 -187.793 73.0093 -187.793 -485.46 GPRESSURE: 45704500 129.443 -186.144 44.3182 20.0663 -649.017 -116.821 -33.9171 -141.493 -392.556 PRESSAVG: 45704500 50.7938 -40.0398 10.8713 -40.0398 -87.0699 -61.3307 10.8713 -61.3307 0.325206 GPRESSAVG: 45704500 51.155 -40.8627 10.8172 -40.4655 -86.0979 -61.3751 13.0702 -64.1973 -1.54561 TIMING: 45704500 CPU: 67936.5, 0.00975075/step Wall: 67936.5, 0.00975075/step, 11.6345 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45704500 1909.8314 10378.1618 6920.4697 89.0295 -81705.1841 771.6986 0.0000 0.0000 24508.5644 -37127.4286 311.4580 -61635.9931 -36950.5050 310.7209 -343.7757 -304.0433 350782.1212 -11.9837 -12.1628 LDB: ============= START OF LOAD BALANCING ============== 67942.6 LDB: ============== END OF LOAD BALANCING =============== 67942.6 LDB: =============== DONE WITH MIGRATION ================ 67942.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67942.9 LDB: Largest compute 2464 load 0.044106 is 13.4% of average load 0.329045 LDB: Average compute 0.012473 is 3.8% of average load 0.329045 LDB: TIME 67942.9 LOAD: AVG 0.329045 MAX 0.35619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67942.9 LOAD: AVG 0.329045 MAX 0.35619 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67942.9 LOAD: AVG 0.329045 MAX 0.348015 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67942.9 LDB: =============== DONE WITH MIGRATION ================ 67943 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 -81.4536 -252.784 -219.338 -252.784 103.622 164.011 -219.338 164.011 -210.639 GPRESSURE: 45705000 -147.987 -368.258 -59.9663 -203.709 220.216 304.649 -225.699 223.538 -238.108 PRESSAVG: 45705000 35.8067 -14.5885 -18.8597 -14.5885 29.3585 -4.30922 -18.8597 -4.30922 -26.836 GPRESSAVG: 45705000 36.1952 -15.1994 -18.8987 -13.5815 29.0833 -1.80852 -17.2952 -4.46312 -26.4824 TIMING: 45705000 CPU: 67941.4, 0.00985674/step Wall: 67941.4, 0.00985674/step, 11.7596 hours remaining, 3951.605469 MB of memory 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 1936.3531 10559.5965 6872.0991 91.3344 -81645.2484 719.3600 0.0000 0.0000 24624.0350 -36842.4704 312.9254 -61466.5053 -36670.7435 311.5857 -62.8237 -55.2929 350248.1775 12.7764 12.9320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45705000 PRESSURE: 45705500 124.834 146.336 211.703 146.336 -208.934 -240.336 211.703 -240.336 78.1685 GPRESSURE: 45705500 70.2212 58.9784 303.215 -33.9962 -149.505 -270.858 132.698 -193.963 158.847 PRESSAVG: 45705500 -80.62 -21.68 -29.6714 -21.68 59.0824 65.3485 -29.6714 65.3485 14.1424 GPRESSAVG: 45705500 -79.9262 -21.8296 -29.7605 -21.1615 59.8866 65.0568 -31.1772 67.9371 13.5456 TIMING: 45705500 CPU: 67946.3, 0.00979229/step Wall: 67946.3, 0.00979229/step, 11.6814 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45705500 1887.8224 10354.3322 6903.7110 78.3964 -81225.3386 664.5316 0.0000 0.0000 24444.9870 -36891.5581 310.6501 -61336.5451 -36711.4616 311.5309 -1.9773 26.5211 350879.3663 -2.4651 -2.1647 PRESSURE: 45706000 -136.221 -237.221 -155.009 -237.221 154.177 35.1856 -155.009 35.1856 49.3954 GPRESSURE: 45706000 -44.4026 -223.771 105.834 -133.159 152.301 -5.86428 -208.458 -47.7503 -59.4946 PRESSAVG: 45706000 -35.8772 -16.8477 -17.4276 -16.8477 52.5663 68.0818 -17.4276 68.0818 -8.31989 GPRESSAVG: 45706000 -35.8111 -15.4441 -17.1538 -18.6398 51.2292 67.5635 -14.753 67.7944 -10.6683 TIMING: 45706000 CPU: 67951.2, 0.0097342/step Wall: 67951.2, 0.0097342/step, 11.6107 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45706000 1905.3403 10510.9126 6929.9508 93.9806 -81427.7456 726.9478 0.0000 0.0000 24570.9304 -36689.6831 312.2506 -61260.6135 -36517.5893 311.4916 22.4504 16.1347 350736.6902 2.7897 1.5833 PRESSURE: 45706500 563.718 55.4599 -9.58299 55.4599 -36.146 447.349 -9.58299 447.349 102.598 GPRESSURE: 45706500 424.511 10.5087 -215.907 -76.9057 102.634 365.062 21.7863 554.105 140.942 PRESSAVG: 45706500 -20.2323 -10.9547 -48.3942 -10.9547 -40.8811 45.7762 -48.3942 45.7762 -21.4581 GPRESSAVG: 45706500 -21.6714 -9.77385 -48.1691 -9.86328 -39.9594 48.7402 -48.9286 44.6911 -21.4191 TIMING: 45706500 CPU: 67956, 0.00970431/step Wall: 67956, 0.00970431/step, 11.5737 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45706500 1897.7090 10473.2858 6916.9662 78.9392 -81316.4774 622.3536 0.0000 0.0000 24339.7447 -36987.4790 309.3126 -61327.2237 -36806.6623 311.3827 210.0567 222.6956 350390.7320 -27.5238 -27.6833 LDB: ============= START OF LOAD BALANCING ============== 67958.2 LDB: ============== END OF LOAD BALANCING =============== 67958.2 LDB: =============== DONE WITH MIGRATION ================ 67958.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67958.6 LDB: Largest compute 2813 load 0.044746 is 13.5% of average load 0.331362 LDB: Average compute 0.012505 is 3.8% of average load 0.331362 LDB: TIME 67958.6 LOAD: AVG 0.331362 MAX 0.359599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67958.6 LOAD: AVG 0.331362 MAX 0.359599 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67958.6 LOAD: AVG 0.331362 MAX 0.350772 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67958.6 LDB: =============== DONE WITH MIGRATION ================ 67958.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45707000 -192.704 -151.301 -67.8193 -151.301 -70.4691 26.6849 -67.8193 26.6849 461.122 GPRESSURE: 45707000 -176.373 -160.131 -40.4001 -136.667 -95.9109 -126.75 -112.642 -108.47 473.777 PRESSAVG: 45707000 20.4309 -12.0659 -24.76 -12.0659 -2.1854 15.5326 -24.76 15.5326 -0.13526 GPRESSAVG: 45707000 20.8168 -13.6358 -24.4827 -12.7203 -4.14657 15.8801 -27.8286 15.5278 -2.11142 TIMING: 45707000 CPU: 67960.9, 0.00978725/step Wall: 67960.9, 0.00978725/step, 11.6713 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45707000 1874.0882 10488.4828 6899.8404 82.0594 -81396.4437 685.3838 0.0000 0.0000 24290.6957 -37075.8935 308.6893 -61366.5891 -36898.2640 310.5806 65.9831 67.1645 350515.1907 6.0368 4.8529 PRESSURE: 45707500 -213.459 -167.114 -149.705 -167.114 -272.388 -106.31 -149.705 -106.31 224.891 GPRESSURE: 45707500 -282.468 -94.6518 -32.1347 -69.5132 -240.577 -115.228 -264.229 6.12031 242.155 PRESSAVG: 45707500 -35.5557 16.0876 39.991 16.0876 -18.9797 -27.5107 39.991 -27.5107 9.87925 GPRESSAVG: 45707500 -35.5926 16.8738 40.578 14.7376 -16.445 -26.2288 41.1491 -27.0731 10.6605 TIMING: 45707500 CPU: 67965.8, 0.00973363/step Wall: 67965.8, 0.00973363/step, 11.606 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45707500 1897.9506 10434.0096 6902.8266 89.8903 -81499.0730 733.6264 0.0000 0.0000 24579.5122 -36861.2573 312.3596 -61440.7694 -36674.6170 310.8312 -86.9853 -93.6300 351703.1872 -14.8854 -13.7924 PRESSURE: 45708000 -42.5152 -112.697 -172.666 -112.697 481.935 -72.2177 -172.666 -72.2177 782.635 GPRESSURE: 45708000 185.4 33.5912 -48.3661 63.9801 434.828 -149.806 -0.585988 -20.8295 660.334 PRESSAVG: 45708000 -46.296 4.32966 -79.8355 4.32966 64.8555 -21.5164 -79.8355 -21.5164 3.76055 GPRESSAVG: 45708000 -45.2917 4.6508 -80.0991 6.0025 63.7311 -21.8084 -78.2884 -21.5619 5.04758 TIMING: 45708000 CPU: 67970.6, 0.009689/step Wall: 67970.6, 0.009689/step, 11.5514 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45708000 2009.6564 10359.4207 6932.2055 83.7009 -81350.4978 644.2809 0.0000 0.0000 24526.2621 -36794.9713 311.6829 -61321.2334 -36627.8892 311.4098 407.3516 426.8541 350152.6026 7.4400 7.8290 LDB: ============= START OF LOAD BALANCING ============== 67973.8 LDB: ============== END OF LOAD BALANCING =============== 67973.8 LDB: =============== DONE WITH MIGRATION ================ 67973.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67974.2 LDB: Largest compute 2514 load 0.042181 is 12.8% of average load 0.328526 LDB: Average compute 0.012445 is 3.8% of average load 0.328526 LDB: TIME 67974.2 LOAD: AVG 0.328526 MAX 0.358142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67974.2 LOAD: AVG 0.328526 MAX 0.358142 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67974.2 LOAD: AVG 0.328526 MAX 0.347339 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67974.2 LDB: =============== DONE WITH MIGRATION ================ 67974.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45708500 305.396 -200.954 49.3827 -200.954 21.1132 410.442 49.3827 410.442 -185.494 GPRESSURE: 45708500 348.927 -251.985 -44.7658 -217.729 79.0041 335.9 84.6686 197.51 -209.437 PRESSAVG: 45708500 31.0794 45.9169 -13.619 45.9169 -0.144163 -41.9447 -13.619 -41.9447 10.9632 GPRESSAVG: 45708500 31.3993 44.5265 -14.5161 44.8632 -0.0220215 -43.2534 -15.1473 -43.5976 11.2189 TIMING: 45708500 CPU: 67975.5, 0.00978393/step Wall: 67975.5, 0.00978393/step, 11.6633 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45708500 1944.9646 10420.9060 6930.7737 99.6501 -81557.2292 831.7911 0.0000 0.0000 24387.2214 -36941.9223 309.9160 -61329.1437 -36766.5770 310.9055 47.0050 72.8311 349690.9123 13.9661 14.1987 PRESSURE: 45709000 -155.747 160.36 -31.4864 160.36 408.643 366.538 -31.4864 366.538 213.552 GPRESSURE: 45709000 -19.2488 359.336 -5.27793 -22.1376 382.266 458.095 116.37 267.934 145.781 PRESSAVG: 45709000 -26.3512 -59.8559 52.3385 -59.8559 40.7969 -20.0218 52.3385 -20.0218 -31.9547 GPRESSAVG: 45709000 -26.665 -59.7224 51.5195 -58.4466 40.1996 -19.5272 53.8509 -19.6479 -31.0981 TIMING: 45709000 CPU: 67980.3, 0.00967999/step Wall: 67980.3, 0.00967999/step, 11.538 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45709000 1822.8756 10525.1858 6921.4344 86.8340 -81440.3405 662.2177 0.0000 0.0000 24301.5182 -37120.2748 308.8269 -61421.7930 -36940.8178 310.4002 155.4829 169.5995 349874.4897 -5.8363 -5.8545 PRESSURE: 45709500 244.664 297.124 -85.1151 297.124 113.09 -50.7733 -85.1151 -50.7733 218.677 GPRESSURE: 45709500 113.221 287.555 -55.5078 163.9 277.816 0.288135 -133.583 -88.7247 181.09 PRESSAVG: 45709500 15.3804 17.7987 7.85086 17.7987 -8.69383 30.8859 7.85086 30.8859 26.7529 GPRESSAVG: 45709500 14.3147 17.2925 8.03137 16.869 -6.68723 29.6246 5.07803 30.5183 26.1342 TIMING: 45709500 CPU: 67985.2, 0.00972281/step Wall: 67985.2, 0.00972281/step, 11.5877 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45709500 1878.6397 10513.3683 6930.6234 87.2154 -81244.1363 387.6503 0.0000 0.0000 24565.2716 -36881.3677 312.1787 -61446.6393 -36705.8345 311.3721 192.1436 190.7089 349078.5654 11.1465 11.2539 LDB: ============= START OF LOAD BALANCING ============== 67989.3 LDB: ============== END OF LOAD BALANCING =============== 67989.3 LDB: =============== DONE WITH MIGRATION ================ 67989.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67989.7 LDB: Largest compute 95 load 0.042457 is 12.8% of average load 0.330609 LDB: Average compute 0.012471 is 3.8% of average load 0.330609 LDB: TIME 67989.7 LOAD: AVG 0.330609 MAX 0.359786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 67989.7 LOAD: AVG 0.330609 MAX 0.359786 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 67989.7 LOAD: AVG 0.330609 MAX 0.34915 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 67989.7 LDB: =============== DONE WITH MIGRATION ================ 67989.7 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 -409.908 -37.3841 339.708 -37.3841 237.201 2.6287 339.708 2.6287 -29.6442 GPRESSURE: 45710000 -369.035 -122.722 412.266 -28.1439 103.767 -76.8519 374.869 -9.24824 66.0713 PRESSAVG: 45710000 86.7273 25.2468 12.8515 25.2468 -11.3982 13.6988 12.8515 13.6988 -39.1629 GPRESSAVG: 45710000 88.5461 25.5602 15.1062 25.5507 -13.0291 12.8925 12.8109 13.0425 -38.3522 TIMING: 45710000 CPU: 67990.1, 0.00980933/step Wall: 67990.1, 0.00980933/step, 11.6894 hours remaining, 3951.605469 MB of memory 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 1900.5153 10504.7074 6887.4936 86.3512 -81411.2973 701.7286 0.0000 0.0000 24423.2953 -36907.2059 310.3744 -61330.5011 -36729.2209 310.9907 -67.4501 -66.3987 351526.5324 12.0554 12.3883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45710000 PRESSURE: 45710500 -140.122 -456.994 -40.709 -456.994 -5.37992 -6.95173 -40.709 -6.95173 -820.462 GPRESSURE: 45710500 -157.712 -580.57 -27.3672 -392.721 29.1829 177.023 145.567 92.2245 -762.631 PRESSAVG: 45710500 -35.6846 8.0307 22.5671 8.0307 -19.9848 6.24536 22.5671 6.24536 1.08013 GPRESSAVG: 45710500 -35.6281 7.73521 21.4811 10.1171 -17.8856 7.2902 25.3245 5.59698 2.26123 TIMING: 45710500 CPU: 67995, 0.00972362/step Wall: 67995, 0.00972362/step, 11.586 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45710500 1967.2899 10528.8820 6873.6748 84.0587 -81573.5759 782.6489 0.0000 0.0000 24461.8359 -36875.1857 310.8642 -61337.0216 -36697.2993 311.1914 -321.9878 -297.0533 350866.9371 -18.1964 -17.0841 PRESSURE: 45711000 75.5576 126.14 63.5356 126.14 -384.244 284.005 63.5356 284.005 31.8855 GPRESSURE: 45711000 134.665 -4.42327 115.933 75.181 -284.804 278.786 133.647 324.446 -76.4919 PRESSAVG: 45711000 -33.9797 -52.7173 -61.9135 -52.7173 21.7381 49.7627 -61.9135 49.7627 2.13071 GPRESSAVG: 45711000 -34.5714 -52.7991 -62.0806 -54.9435 21.0603 47.7926 -63.9147 48.4737 2.23973 TIMING: 45711000 CPU: 67999.8, 0.00973073/step Wall: 67999.8, 0.00973073/step, 11.5931 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45711000 1900.3751 10450.4821 6902.5168 84.8066 -81363.6611 518.2155 0.0000 0.0000 24454.8877 -37052.3773 310.7759 -61507.2651 -36872.1872 310.9729 -92.2668 -75.5436 350155.6826 -3.3703 -3.7571 LDB: ============= START OF LOAD BALANCING ============== 68004.9 LDB: ============== END OF LOAD BALANCING =============== 68004.9 LDB: =============== DONE WITH MIGRATION ================ 68004.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68005.3 LDB: Largest compute 2503 load 0.045416 is 13.7% of average load 0.330636 LDB: Average compute 0.012468 is 3.8% of average load 0.330636 LDB: TIME 68005.3 LOAD: AVG 0.330636 MAX 0.353878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68005.3 LOAD: AVG 0.330636 MAX 0.353878 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68005.3 LOAD: AVG 0.330636 MAX 0.349556 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68005.3 LDB: =============== DONE WITH MIGRATION ================ 68005.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45711500 -466.644 -15.8331 -44.886 -15.8331 -281.12 94.7058 -44.886 94.7058 3.64019 GPRESSURE: 45711500 -459.555 -31.4318 -48.5469 195.106 -222.165 101.058 -191.651 81.4253 39.5245 PRESSAVG: 45711500 -37.8465 -43.651 0.695759 -43.651 32.3512 49.4157 0.695759 49.4157 38.25 GPRESSAVG: 45711500 -37.2412 -42.0314 0.00324045 -41.6051 32.003 46.882 0.890107 48.3378 38.1585 TIMING: 45711500 CPU: 68004.7, 0.00970052/step Wall: 68004.7, 0.00970052/step, 11.5557 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45711500 1870.9634 10392.6427 6880.1225 87.0822 -81429.6021 565.2156 0.0000 0.0000 24349.3216 -37284.2541 309.4343 -61633.5757 -37109.8358 309.5185 -248.0414 -214.0653 350738.0069 10.9182 10.9734 PRESSURE: 45712000 -263.329 189.911 416.773 189.911 -520.393 -200.403 416.773 -200.403 -47.8563 GPRESSURE: 45712000 -459.663 276.676 401.193 155.852 -388.428 -74.813 434.34 -89.1794 104.514 PRESSAVG: 45712000 -79.128 15.8363 -15.1555 15.8363 128.411 86.6455 -15.1555 86.6455 21.2168 GPRESSAVG: 45712000 -81.5268 14.4308 -15.0973 15.8884 128.412 87.3572 -15.8538 85.9231 21.4945 TIMING: 45712000 CPU: 68009.5, 0.00965928/step Wall: 68009.5, 0.00965928/step, 11.5053 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45712000 1927.7629 10331.1639 6871.9171 80.3770 -81130.4497 462.2737 0.0000 0.0000 24355.6770 -37101.2782 309.5151 -61456.9551 -36922.5478 309.9307 -277.1928 -247.8589 352129.8089 23.5001 22.7933 PRESSURE: 45712500 -769.305 3.90719 -223.672 3.90719 151.081 158.376 -223.672 158.376 94.3113 GPRESSURE: 45712500 -557.225 -96.2446 -295.461 171.446 -8.65914 80.8967 -159.6 210.943 43.1515 PRESSAVG: 45712500 -42.4825 7.41202 -19.1769 7.41202 38.3889 2.49817 -19.1769 2.49817 8.73546 GPRESSAVG: 45712500 -40.4139 8.31134 -17.6469 6.83847 37.9211 1.96382 -19.9631 2.79755 7.07735 TIMING: 45712500 CPU: 68014.3, 0.0096583/step Wall: 68014.3, 0.0096583/step, 11.5028 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45712500 1897.9863 10491.8830 6837.2870 89.7436 -81199.9657 409.3713 0.0000 0.0000 24639.1865 -36834.5080 313.1180 -61473.6945 -36660.2430 309.5128 -174.6375 -174.2441 350817.1117 1.5473 1.5282 LDB: ============= START OF LOAD BALANCING ============== 68020.4 LDB: ============== END OF LOAD BALANCING =============== 68020.4 LDB: =============== DONE WITH MIGRATION ================ 68020.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68020.8 LDB: Largest compute 2514 load 0.043218 is 13.1% of average load 0.330372 LDB: Average compute 0.012457 is 3.8% of average load 0.330372 LDB: TIME 68020.8 LOAD: AVG 0.330372 MAX 0.358479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68020.8 LOAD: AVG 0.330372 MAX 0.358479 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68020.8 LOAD: AVG 0.330372 MAX 0.349854 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68020.8 LDB: =============== DONE WITH MIGRATION ================ 68020.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45713000 123.027 -150.341 -308.746 -150.341 18.9455 -46.5356 -308.746 -46.5356 -322.99 GPRESSURE: 45713000 157.195 -196.798 -369.585 -174.06 -48.5692 -52.362 -264.385 -122.259 -286.904 PRESSAVG: 45713000 -35.6089 -16.1433 -19.3784 -16.1433 49.3343 78.9359 -19.3784 78.9359 7.21539 GPRESSAVG: 45713000 -35.7524 -16.448 -20.3636 -18.2368 51.6128 78.2948 -19.7689 77.8778 6.77793 TIMING: 45713000 CPU: 68019.2, 0.00971459/step Wall: 68019.2, 0.00971459/step, 11.5685 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45713000 1905.1995 10389.2429 6922.9969 91.0610 -80878.2138 417.9553 0.0000 0.0000 24530.3485 -36621.4098 311.7349 -61151.7582 -36443.6127 311.6845 -60.3390 -59.4261 350361.3119 6.9803 7.5461 PRESSURE: 45713500 -998.102 -10.6944 -126.476 -10.6944 -573.504 475.841 -126.476 475.841 -421.773 GPRESSURE: 45713500 -877.128 -75.5173 -195.816 -24.3308 -659.761 471.123 114.775 338.776 -397.603 PRESSAVG: 45713500 -75.6828 -90.5832 0.234982 -90.5832 -0.151828 53.8997 0.234982 53.8997 -7.23284 GPRESSAVG: 45713500 -75.6344 -91.3762 0.672972 -87.824 0.43346 52.8473 0.221932 54.6451 -6.93585 TIMING: 45713500 CPU: 68024, 0.00964536/step Wall: 68024, 0.00964536/step, 11.4847 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45713500 1876.8607 10436.3670 6920.4334 76.2619 -80903.4786 274.5506 0.0000 0.0000 24319.2653 -36999.7397 309.0524 -61319.0050 -36816.1119 311.6055 -664.4595 -644.8309 351716.0087 -27.6891 -27.3789 PRESSURE: 45714000 286.901 -24.1652 366.282 -24.1652 -40.0978 57.5091 366.282 57.5091 466.889 GPRESSURE: 45714000 352.886 69.3914 277.137 -120.603 -5.77782 38.34 521.338 121.807 475.415 PRESSAVG: 45714000 -20.606 -79.1562 38.5197 -79.1562 17.8731 24.8971 38.5197 24.8971 -5.52578 GPRESSAVG: 45714000 -20.7262 -78.6159 37.8982 -80.6762 19.1522 25.8798 37.7515 25.7255 -3.71177 TIMING: 45714000 CPU: 68028.9, 0.00966224/step Wall: 68028.9, 0.00966224/step, 11.5034 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45714000 1923.3544 10391.7458 6877.6065 94.9673 -81050.7450 416.2433 0.0000 0.0000 24630.7792 -36716.0485 313.0111 -61346.8277 -36540.9438 310.3310 237.8974 274.1744 350669.6835 -2.7529 -1.7619 PRESSURE: 45714500 16.3188 -422.8 -453.519 -422.8 100.752 334.536 -453.519 334.536 189.387 GPRESSURE: 45714500 -4.70785 -363.323 -495.423 -406.519 246.414 248.841 -310.037 233.109 187.656 PRESSAVG: 45714500 -11.6618 -54.8505 -33.4225 -54.8505 27.4718 -1.10781 -33.4225 -1.10781 2.34199 GPRESSAVG: 45714500 -9.92059 -56.3774 -31.6702 -52.8615 28.1269 0.229429 -31.0947 -1.27325 1.29924 TIMING: 45714500 CPU: 68033.7, 0.0097283/step Wall: 68033.7, 0.0097283/step, 11.5807 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45714500 1881.4112 10445.7032 6893.9670 99.0422 -81122.1848 483.6804 0.0000 0.0000 24319.0408 -36999.3400 309.0495 -61318.3809 -36823.7406 311.4462 102.1525 143.1207 350369.3723 6.0507 6.5018 LDB: ============= START OF LOAD BALANCING ============== 68035.9 LDB: ============== END OF LOAD BALANCING =============== 68035.9 LDB: =============== DONE WITH MIGRATION ================ 68035.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68036.3 LDB: Largest compute 2514 load 0.045955 is 13.9% of average load 0.330135 LDB: Average compute 0.012466 is 3.8% of average load 0.330135 LDB: TIME 68036.3 LOAD: AVG 0.330135 MAX 0.363164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68036.3 LOAD: AVG 0.330135 MAX 0.363164 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68036.3 LOAD: AVG 0.330135 MAX 0.348979 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68036.3 LDB: =============== DONE WITH MIGRATION ================ 68036.3 Info: useSync: 1 useProxySync: 0 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 -100.397 3.77631 526.305 3.77631 210.065 -423.037 526.305 -423.037 238.544 GPRESSURE: 45715000 32.8224 -41.3122 437.448 38.1031 208.798 -392.521 477.189 -425.705 165.11 PRESSAVG: 45715000 6.03304 -90.1866 -24.7707 -90.1866 -8.15238 40.338 -24.7707 40.338 0.278162 GPRESSAVG: 45715000 4.76264 -91.6678 -26.7569 -91.8971 -8.8769 38.394 -24.7784 40.0311 1.07949 TIMING: 45715000 CPU: 68038.6, 0.00982118/step Wall: 68038.6, 0.00982118/step, 11.6899 hours remaining, 3951.605469 MB of memory 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 1919.8395 10284.0987 6873.9331 94.7934 -81503.0224 690.2614 0.0000 0.0000 24181.0890 -37459.0073 307.2964 -61640.0963 -37277.6018 309.7216 116.0707 135.5767 351474.6758 -0.6137 -1.0116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45715000 PRESSURE: 45715500 -233.734 -108.138 -32.2157 -108.138 -57.0079 -105.117 -32.2157 -105.117 -410.043 GPRESSURE: 45715500 -251.294 -112.05 -90.8626 -170.397 74.3666 -104.141 -63.4516 0.447372 -452.949 PRESSAVG: 45715500 -30.9928 -31.2875 10.1969 -31.2875 57.1256 -27.1111 10.1969 -27.1111 -3.29374 GPRESSAVG: 45715500 -30.4763 -32.0328 9.49659 -28.3664 58.9049 -25.0376 9.03894 -27.8055 -3.38407 TIMING: 45715500 CPU: 68043.5, 0.00966726/step Wall: 68043.5, 0.00966726/step, 11.5054 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45715500 1919.6715 10353.2697 6866.5150 84.6829 -81562.8777 575.6740 0.0000 0.0000 24431.2056 -37331.8591 310.4749 -61763.0647 -37159.3132 308.7249 -233.5948 -209.9589 349917.5620 7.6130 8.3482 PRESSURE: 45716000 142.446 -157.862 168.279 -157.862 -209.919 286.97 168.279 286.97 66.4244 GPRESSURE: 45716000 255.477 -192.181 357.524 -167.614 -248.171 389.482 101.645 138.552 73.6288 PRESSAVG: 45716000 -18.6429 -38.424 44.1325 -38.424 26.6807 -19.855 44.1325 -19.855 -8.85344 GPRESSAVG: 45716000 -18.7471 -37.2122 42.2943 -38.4534 26.8286 -18.4454 45.6228 -17.8982 -9.77074 TIMING: 45716000 CPU: 68048.3, 0.00966885/step Wall: 68048.3, 0.00966885/step, 11.5059 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45716000 1900.9979 10395.8975 6886.5078 94.6693 -81460.5392 524.5302 0.0000 0.0000 24442.3773 -37215.5593 310.6169 -61657.9366 -37036.8331 310.0652 -0.3494 26.9783 349034.9259 -0.2719 -0.5631 LDB: ============= START OF LOAD BALANCING ============== 68051.5 LDB: ============== END OF LOAD BALANCING =============== 68051.5 LDB: =============== DONE WITH MIGRATION ================ 68051.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68051.8 LDB: Largest compute 2514 load 0.041901 is 12.7% of average load 0.330280 LDB: Average compute 0.012454 is 3.8% of average load 0.330280 LDB: TIME 68051.9 LOAD: AVG 0.33028 MAX 0.353137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68051.9 LOAD: AVG 0.33028 MAX 0.353137 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68051.9 LOAD: AVG 0.33028 MAX 0.349753 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68051.9 LDB: =============== DONE WITH MIGRATION ================ 68051.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45716500 120.55 -138.537 358.89 -138.537 161.332 271.563 358.89 271.563 438.154 GPRESSURE: 45716500 201.219 -149.383 295.689 -247.878 183.292 360.231 273.619 186.077 501.5 PRESSAVG: 45716500 -54.9955 -81.0025 -2.17821 -81.0025 40.6424 47.6581 -2.17821 47.6581 25.7362 GPRESSAVG: 45716500 -56.5723 -81.8892 -0.808355 -80.3967 40.3543 48.5655 -1.48146 44.5218 25.9499 TIMING: 45716500 CPU: 68053.2, 0.00973053/step Wall: 68053.2, 0.00973052/step, 11.578 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45716500 1921.1357 10338.2655 6916.0447 98.9451 -81506.5970 612.2858 0.0000 0.0000 24401.8120 -37218.1081 310.1014 -61619.9201 -37033.3662 308.9604 240.0123 295.3370 349206.0420 3.7943 3.2440 PRESSURE: 45717000 33.3007 -146.305 -208.351 -146.305 -554.764 -35.0377 -208.351 -35.0377 -91.8387 GPRESSURE: 45717000 47.6137 -113.804 -288.174 -255.383 -409.525 -126.448 -247.263 71.2875 -167.47 PRESSAVG: 45717000 -65.3729 -14.4894 -1.9331 -14.4894 31.6799 25.1818 -1.9331 25.1818 -0.799717 GPRESSAVG: 45717000 -64.3904 -13.5633 -2.35516 -15.9875 31.5244 23.9511 -1.56752 25.705 -3.07989 TIMING: 45717000 CPU: 68058, 0.00967511/step Wall: 68058, 0.00967511/step, 11.5107 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45717000 1898.9136 10504.8027 6838.8483 100.0411 -81452.8118 485.4206 0.0000 0.0000 24509.4768 -37115.3087 311.4696 -61624.7855 -36941.7184 310.9019 -204.4339 -176.4603 349570.2153 -11.4976 -11.9820 PRESSURE: 45717500 -203.071 -104.82 279.041 -104.82 -53.7039 150.137 279.041 150.137 -93.3809 GPRESSURE: 45717500 -102.417 -47.8932 299.889 -131.344 -24.1159 378.231 316.568 89.9107 -149.357 PRESSAVG: 45717500 -41.9272 -23.8436 19.3096 -23.8436 1.31026 7.9554 19.3096 7.9554 28.7443 GPRESSAVG: 45717500 -42.2077 -24.2112 19.097 -23.2072 2.08495 8.56822 19.6859 7.76676 28.7221 TIMING: 45717500 CPU: 68062.8, 0.00965863/step Wall: 68062.8, 0.00965862/step, 11.4897 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45717500 1902.7336 10411.9970 6897.9576 93.7889 -81699.7798 579.5427 0.0000 0.0000 24072.8917 -37740.8683 305.9214 -61813.7600 -37565.1595 309.1358 -116.7185 -91.9633 349549.1858 -3.9575 -3.8002 LDB: ============= START OF LOAD BALANCING ============== 68067 LDB: ============== END OF LOAD BALANCING =============== 68067 LDB: =============== DONE WITH MIGRATION ================ 68067 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68067.3 LDB: Largest compute 2514 load 0.043917 is 13.3% of average load 0.330490 LDB: Average compute 0.012481 is 3.8% of average load 0.330490 LDB: TIME 68067.3 LOAD: AVG 0.33049 MAX 0.356268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68067.3 LOAD: AVG 0.33049 MAX 0.356268 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68067.3 LOAD: AVG 0.33049 MAX 0.350091 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68067.4 LDB: =============== DONE WITH MIGRATION ================ 68067.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45718000 -326.549 276.658 91.461 276.658 -497 -198.778 91.461 -198.778 -220.681 GPRESSURE: 45718000 -263.593 255.518 -6.00526 -6.0576 -432.783 -62.3486 94.2444 -205.67 -259.527 PRESSAVG: 45718000 8.42605 -16.0391 17.7252 -16.0391 31.7803 34.4698 17.7252 34.4698 -9.52038 GPRESSAVG: 45718000 9.72034 -17.2596 18.9837 -15.015 32.1574 33.4753 14.828 34.9221 -9.01388 TIMING: 45718000 CPU: 68067.7, 0.0096822/step Wall: 68067.7, 0.0096822/step, 11.5164 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45718000 1888.8738 10549.0884 6868.9572 92.9613 -81586.8455 380.0871 0.0000 0.0000 24444.5550 -37362.3227 310.6446 -61806.8777 -37174.4846 309.2742 -348.0765 -318.6345 349134.3049 10.2287 10.9546 PRESSURE: 45718500 260.798 -76.6941 267.657 -76.6941 240.969 59.5844 267.657 59.5844 38.6604 GPRESSURE: 45718500 271.05 -97.9844 207.915 -146.487 192.585 -74.8457 195.744 2.53804 73.3843 PRESSAVG: 45718500 46.3312 -8.4139 -10.1839 -8.4139 -21.8961 -6.96515 -10.1839 -6.96515 7.41517 GPRESSAVG: 45718500 45.8407 -8.91878 -10.4461 -11.1085 -21.1454 -6.86549 -8.43619 -8.08003 6.68428 TIMING: 45718500 CPU: 68072.5, 0.00969671/step Wall: 68072.5, 0.00969671/step, 11.5324 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45718500 1904.8169 10457.0116 6879.9424 95.3472 -81674.5232 578.3751 0.0000 0.0000 24481.7785 -37277.2515 311.1176 -61759.0300 -37102.0298 310.4340 180.1423 179.0064 347693.6857 10.6168 10.4599 PRESSURE: 45719000 -361.133 -135.987 -430.069 -135.987 335.312 -6.68557 -430.069 -6.68557 -668.771 GPRESSURE: 45719000 -203.599 -106.955 -478.624 -68.0088 193.856 139.606 -229.018 215.546 -631.174 PRESSAVG: 45719000 7.07873 -43.51 -49.0737 -43.51 -32.0782 29.6782 -49.0737 29.6782 -0.427772 GPRESSAVG: 45719000 8.34012 -45.9179 -50.3101 -44.6626 -31.711 30.2702 -49.5454 30.6242 1.20991 TIMING: 45719000 CPU: 68077.3, 0.00963544/step Wall: 68077.3, 0.00963544/step, 11.4581 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45719000 1990.8253 10475.0982 6939.1132 89.9398 -81762.1707 633.4992 0.0000 0.0000 24550.5654 -37083.1296 311.9918 -61633.6950 -36895.4913 310.1981 -231.5305 -213.6391 349249.7373 -8.4757 -7.3870 LDB: ============= START OF LOAD BALANCING ============== 68082.4 LDB: ============== END OF LOAD BALANCING =============== 68082.4 LDB: =============== DONE WITH MIGRATION ================ 68082.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68082.8 LDB: Largest compute 782 load 0.043197 is 13.0% of average load 0.331428 LDB: Average compute 0.012501 is 3.8% of average load 0.331428 LDB: TIME 68082.8 LOAD: AVG 0.331428 MAX 0.362642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68082.8 LOAD: AVG 0.331428 MAX 0.362642 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68082.8 LOAD: AVG 0.331428 MAX 0.351094 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68082.8 LDB: =============== DONE WITH MIGRATION ================ 68082.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45719500 -659.327 217.181 101.68 217.181 -808.399 -24.5324 101.68 -24.5324 136.236 GPRESSURE: 45719500 -602.851 192.561 7.84864 146.432 -730.527 23.1122 180.436 -170.163 53.5128 PRESSAVG: 45719500 46.6117 -47.478 -53.9857 -47.478 -49.999 -18.2725 -53.9857 -18.2725 27.5859 GPRESSAVG: 45719500 46.3871 -46.285 -52.6204 -47.5466 -50.369 -19.4131 -54.4139 -19.2777 25.6684 TIMING: 45719500 CPU: 68082.2, 0.0096982/step Wall: 68082.2, 0.0096982/step, 11.5314 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45719500 1913.1678 10525.0458 6918.4146 86.2066 -81286.0499 395.5826 0.0000 0.0000 24223.2538 -37224.3787 307.8323 -61447.6325 -37046.5898 311.6218 -443.8299 -426.6219 349575.3452 8.0662 7.2289 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 -304.138 -246.146 233.26 -246.146 -164.844 -32.5747 233.26 -32.5747 -364.328 GPRESSURE: 45720000 -219.949 -182.382 111.02 66.3994 -192.039 67.9161 74.718 -298.136 -406.437 PRESSAVG: 45720000 -20.5196 -3.92995 -16.5044 -3.92995 18.3479 -8.32342 -16.5044 -8.32342 12.4995 GPRESSAVG: 45720000 -21.7622 -5.62213 -19.1645 -2.25835 17.4668 -7.07052 -15.5394 -8.96549 13.7572 TIMING: 45720000 CPU: 68087.1, 0.00975613/step Wall: 68087.1, 0.00975613/step, 11.599 hours remaining, 3951.605469 MB of memory 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 1956.8873 10475.1471 6885.6373 72.3752 -81647.0179 664.5183 0.0000 0.0000 24339.7716 -37252.6812 309.3130 -61592.4527 -37086.7331 309.2530 -277.7699 -272.8082 348410.9655 3.4426 3.1540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45720000 PRESSURE: 45720500 -92.041 18.1196 86.4133 18.1196 20.7067 -54.4566 86.4133 -54.4566 -3.69514 GPRESSURE: 45720500 -132.478 153.296 -43.8329 -110.604 144.903 -169.063 149.226 87.919 5.48289 PRESSAVG: 45720500 2.73437 -23.6037 -17.5527 -23.6037 16.4682 -10.2265 -17.5527 -10.2265 29.0458 GPRESSAVG: 45720500 3.07695 -22.1555 -18.0568 -23.6802 15.9468 -11.0314 -21 -9.77491 29.1432 TIMING: 45720500 CPU: 68091.9, 0.00975939/step Wall: 68091.9, 0.00975939/step, 11.6015 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45720500 1892.4145 10326.6495 6886.5098 96.7722 -81684.6785 600.2532 0.0000 0.0000 24287.6386 -37594.4407 308.6505 -61882.0793 -37412.9672 309.1643 -25.0098 5.9694 350063.9497 16.0828 16.0557 LDB: ============= START OF LOAD BALANCING ============== 68098 LDB: ============== END OF LOAD BALANCING =============== 68098 LDB: =============== DONE WITH MIGRATION ================ 68098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68098.4 LDB: Largest compute 2503 load 0.044154 is 13.4% of average load 0.329686 LDB: Average compute 0.012449 is 3.8% of average load 0.329686 LDB: TIME 68098.4 LOAD: AVG 0.329686 MAX 0.361983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68098.4 LOAD: AVG 0.329686 MAX 0.361983 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68098.4 LOAD: AVG 0.329686 MAX 0.348109 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68098.4 LDB: =============== DONE WITH MIGRATION ================ 68098.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45721000 293.059 56.3975 -55.5937 56.3975 253.353 -25.7212 -55.5937 -25.7212 -273.451 GPRESSURE: 45721000 163.158 -34.6724 -105.797 163.829 298.928 63.8535 -74.3502 -4.73988 -179.662 PRESSAVG: 45721000 -51.8071 12.5431 47.4121 12.5431 54.915 62.1095 47.4121 62.1095 -3.78137 GPRESSAVG: 45721000 -52.1538 13.1265 46.2067 12.2235 53.3851 62.0195 46.8492 61.7276 -2.12989 TIMING: 45721000 CPU: 68096.8, 0.00971216/step Wall: 68096.8, 0.00971216/step, 11.544 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45721000 1925.7292 10472.4620 6838.6915 96.0021 -81194.1641 580.6718 0.0000 0.0000 24258.1543 -37022.4532 308.2758 -61280.6075 -36859.5172 308.3349 90.9870 94.1414 349912.4917 -0.2245 -0.2996 PRESSURE: 45721500 346.517 313.414 -27.5025 313.414 -285.672 231.433 -27.5025 231.433 -147.436 GPRESSURE: 45721500 251.008 201.801 -13.6719 283.47 -133.072 226.428 -244.398 229.514 -200.34 PRESSAVG: 45721500 15.5131 -1.45434 -8.69535 -1.45434 -5.43173 4.52122 -8.69535 4.52122 0.421244 GPRESSAVG: 45721500 16.8909 -0.697825 -10.3347 -2.2157 -6.65468 5.64569 -7.7713 2.28378 0.593476 TIMING: 45721500 CPU: 68101.7, 0.00978933/step Wall: 68101.7, 0.00978933/step, 11.6343 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45721500 1916.2733 10453.1286 6881.6968 84.0345 -81455.9283 627.0198 0.0000 0.0000 24450.1334 -37043.6419 310.7155 -61493.7753 -36865.7993 310.3276 -28.8638 -27.4676 348937.3562 3.5009 3.6099 PRESSURE: 45722000 366.317 109.508 -225.041 109.508 -757.692 404.117 -225.041 404.117 -227.372 GPRESSURE: 45722000 413.56 78.1306 -182.703 78.9792 -684.43 474.703 -187.767 333.437 -309.147 PRESSAVG: 45722000 37.2166 31.7327 -4.27621 31.7327 2.52633 20.7374 -4.27621 20.7374 -8.91062 GPRESSAVG: 45722000 37.0354 31.005 -4.69234 30.9648 2.62755 20.8655 -4.42029 22.5247 -10.1249 TIMING: 45722000 CPU: 68106.6, 0.00973243/step Wall: 68106.6, 0.00973242/step, 11.5654 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45722000 1937.6201 10457.1817 6905.5402 96.7566 -81638.7672 565.9420 0.0000 0.0000 24483.1764 -37192.5502 311.1354 -61675.7266 -37015.8121 310.8171 -206.2489 -193.3389 349433.7126 10.2774 9.8460 PRESSURE: 45722500 7.83228 298.757 -41.1078 298.757 -189.745 -61.0784 -41.1078 -61.0784 -321.1 GPRESSURE: 45722500 -47.6608 163.075 -52.097 282.753 -76.9548 -139.884 116.507 -34.3753 -373.656 PRESSAVG: 45722500 55.3826 -27.8918 39.9023 -27.8918 -13.5858 -1.12482 39.9023 -1.12482 20.8056 GPRESSAVG: 45722500 57.9837 -31.5018 39.5696 -29.1259 -14.7517 -1.10953 39.5707 -0.215598 19.8009 TIMING: 45722500 CPU: 68111.5, 0.00977312/step Wall: 68111.5, 0.00977312/step, 11.6124 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45722500 1911.5943 10337.4058 6843.2725 94.7942 -81497.1824 550.9067 0.0000 0.0000 24288.1960 -37471.0129 308.6576 -61759.2089 -37309.0605 308.3100 -167.6710 -166.0904 349790.5544 20.8675 21.0110 LDB: ============= START OF LOAD BALANCING ============== 68113.6 LDB: ============== END OF LOAD BALANCING =============== 68113.6 LDB: =============== DONE WITH MIGRATION ================ 68113.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68114 LDB: Largest compute 95 load 0.044286 is 13.4% of average load 0.331445 LDB: Average compute 0.012541 is 3.8% of average load 0.331445 LDB: TIME 68114 LOAD: AVG 0.331445 MAX 0.358079 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68114 LOAD: AVG 0.331445 MAX 0.358079 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68114 LOAD: AVG 0.331445 MAX 0.350246 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68114 LDB: =============== DONE WITH MIGRATION ================ 68114 Info: useSync: 1 useProxySync: 0 PRESSURE: 45723000 -592.821 12.8523 -64.1109 12.8523 -335.522 -37.4923 -64.1109 -37.4923 -202.437 GPRESSURE: 45723000 -581.837 -162.085 -167.481 78.7639 -218.292 -38.4726 -56.7206 -35.2255 -293.07 PRESSAVG: 45723000 -32.7955 -38.4225 -28.1602 -38.4225 14.0697 14.4309 -28.1602 14.4309 -10.5952 GPRESSAVG: 45723000 -31.5612 -36.5894 -29.3474 -38.016 15.9027 13.3919 -29.4452 15.5538 -10.8632 TIMING: 45723000 CPU: 68116.3, 0.00969176/step Wall: 68116.3, 0.00969176/step, 11.5144 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45723000 1923.2072 10336.2403 6882.2442 94.1877 -81216.7830 600.9596 0.0000 0.0000 24422.0254 -36957.9186 310.3583 -61379.9440 -36776.6598 308.8054 -376.9265 -364.3993 350995.5596 -9.7737 -8.8406 PRESSURE: 45723500 638.187 161.265 238.442 161.265 455.395 -355.647 238.442 -355.647 -207.021 GPRESSURE: 45723500 672.274 176.377 177.883 125.444 470.066 -415.751 43.8637 -295.758 -241.948 PRESSAVG: 45723500 28.1067 -40.4965 1.52901 -40.4965 57.7339 61.859 1.52901 61.859 -2.6357 GPRESSAVG: 45723500 30.3467 -42.0417 2.7747 -40.0387 58.5562 63.9773 2.31882 61.9137 -3.40893 TIMING: 45723500 CPU: 68121.1, 0.0096899/step Wall: 68121.1, 0.0096899/step, 11.5108 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45723500 1877.0795 10398.1299 6917.7364 81.3602 -81529.2087 844.6438 0.0000 0.0000 24443.9950 -36966.2638 310.6375 -61410.2588 -36789.9400 310.8458 295.5205 300.1303 350034.8399 27.7350 28.4980 PRESSURE: 45724000 286.101 -152.012 -36.9405 -152.012 199.895 -175.435 -36.9405 -175.435 247.486 GPRESSURE: 45724000 304.82 -49.0729 14.9126 -149.968 256.096 -133.386 -55.9518 -150.977 208.118 PRESSAVG: 45724000 -18.0898 -55.2999 -26.7839 -55.2999 50.6953 -4.79001 -26.7839 -4.79001 -10.8216 GPRESSAVG: 45724000 -18.7727 -55.3153 -28.4755 -52.2115 50.8799 -4.67957 -24.2915 -4.25037 -9.36702 TIMING: 45724000 CPU: 68126, 0.00968297/step Wall: 68126, 0.00968296/step, 11.5012 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45724000 1890.2983 10371.0717 6941.5944 90.3906 -81557.9234 860.6968 0.0000 0.0000 24346.5043 -37057.3673 309.3985 -61403.8716 -36875.9401 310.8641 244.4940 256.3444 351715.3004 7.2613 7.5801 LDB: ============= START OF LOAD BALANCING ============== 68129.1 LDB: ============== END OF LOAD BALANCING =============== 68129.1 LDB: =============== DONE WITH MIGRATION ================ 68129.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68129.5 LDB: Largest compute 2612 load 0.042609 is 12.9% of average load 0.329797 LDB: Average compute 0.012420 is 3.8% of average load 0.329797 LDB: TIME 68129.5 LOAD: AVG 0.329797 MAX 0.362997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68129.5 LOAD: AVG 0.329797 MAX 0.362997 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68129.5 LOAD: AVG 0.329797 MAX 0.348225 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68129.5 LDB: =============== DONE WITH MIGRATION ================ 68129.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45724500 38.5225 -293.995 345.832 -293.995 584.944 -262.193 345.832 -262.193 497.427 GPRESSURE: 45724500 -32.9104 -233.604 214.898 -303.128 609.922 -246.241 379.184 -387.191 613.038 PRESSAVG: 45724500 41.9359 -2.46254 -44.0522 -2.46254 -51.9923 -36.2542 -44.0522 -36.2542 -12.208 GPRESSAVG: 45724500 43.0997 -2.20518 -44.4672 -5.14112 -52.1676 -36.6692 -44.4242 -32.4484 -11.3818 TIMING: 45724500 CPU: 68130.9, 0.00974203/step Wall: 68130.9, 0.00974203/step, 11.57 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45724500 1934.7802 10353.5398 6894.2842 92.8919 -81466.8423 648.3906 0.0000 0.0000 24373.9726 -37168.9830 309.7476 -61542.9557 -36999.5409 309.6195 373.6310 396.6834 349992.5415 -7.4215 -6.8165 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 -175.013 147.586 439.602 147.586 -386.684 60.9266 439.602 60.9266 319.999 GPRESSURE: 45725000 -3.81682 85.9563 342.51 67.0828 -419.144 -50.4217 514.147 39.3451 236.285 PRESSAVG: 45725000 54.4101 -5.55918 8.12209 -5.55918 -101.456 -70.2108 8.12209 -70.2108 -20.5468 GPRESSAVG: 45725000 54.0513 -3.51516 7.37394 -6.74102 -103.121 -69.4873 6.86014 -70.0621 -18.6663 TIMING: 45725000 CPU: 68135.8, 0.00979611/step Wall: 68135.8, 0.00979611/step, 11.6329 hours remaining, 3951.605469 MB of memory 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 1884.4659 10443.2501 6860.6454 80.6263 -81144.6853 392.9217 0.0000 0.0000 24238.9084 -37243.8675 308.0312 -61482.7759 -37070.5969 309.7752 -80.5660 -62.2253 349965.6172 -22.5308 -22.5787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45725000 PRESSURE: 45725500 -143.771 232.75 -323.542 232.75 -805.771 -70.9295 -323.542 -70.9295 -390.377 GPRESSURE: 45725500 -163.271 154.012 -296.963 205.365 -759.218 39.9929 -377.235 -160.418 -325.881 PRESSAVG: 45725500 42.5867 18.6883 13.7077 18.6883 -1.47676 -20.8384 13.7077 -20.8384 3.91613 GPRESSAVG: 45725500 44.1167 16.3766 16.0067 19.2398 -2.49683 -23.5179 14.4979 -21.8056 3.6113 TIMING: 45725500 CPU: 68140.6, 0.00977029/step Wall: 68140.6, 0.00977029/step, 11.6009 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45725500 1938.1854 10405.9669 6870.4217 77.8929 -81458.0029 572.5549 0.0000 0.0000 24032.4522 -37560.5289 305.4075 -61592.9811 -37384.0046 308.4619 -446.6396 -416.1233 351287.7756 15.0087 15.0771 LDB: ============= START OF LOAD BALANCING ============== 68144.8 LDB: ============== END OF LOAD BALANCING =============== 68144.8 LDB: =============== DONE WITH MIGRATION ================ 68144.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68145.2 LDB: Largest compute 107 load 0.043374 is 13.2% of average load 0.328721 LDB: Average compute 0.012452 is 3.8% of average load 0.328721 LDB: TIME 68145.2 LOAD: AVG 0.328721 MAX 0.368219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68145.2 LOAD: AVG 0.328721 MAX 0.368219 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68145.2 LOAD: AVG 0.328721 MAX 0.347254 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68145.2 LDB: =============== DONE WITH MIGRATION ================ 68145.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45726000 42.4564 296.512 -129.305 296.512 -641.593 -179.809 -129.305 -179.809 -53.7456 GPRESSURE: 45726000 56.9998 332.906 -93.9777 208.834 -639.593 -205.807 -131.128 -82.8801 -96.2187 PRESSAVG: 45726000 41.4453 -8.99881 25.3507 -8.99881 -26.5186 14.0266 25.3507 14.0266 19.7412 GPRESSAVG: 45726000 41.0756 -10.7346 25.1085 -10.7413 -26.6358 14.3344 25.2152 13.3493 18.2957 TIMING: 45726000 CPU: 68145.5, 0.00974497/step Wall: 68145.5, 0.00974497/step, 11.5694 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45726000 1864.4926 10316.8915 6842.8857 95.4175 -81792.7733 855.7061 0.0000 0.0000 24251.0846 -37566.2954 308.1859 -61817.3800 -37378.6582 307.4517 -217.6273 -226.2705 350716.9852 11.5559 10.9118 PRESSURE: 45726500 471.381 -443.565 -25.0463 -443.565 378.727 -100.551 -25.0463 -100.551 -169.917 GPRESSURE: 45726500 477.287 -281.37 71.6022 -353.994 431.757 -251.144 -34.1996 -115.891 -82.9969 PRESSAVG: 45726500 -48.85 -24.4776 11.079 -24.4776 11.1242 9.73175 11.079 9.73175 0.207239 GPRESSAVG: 45726500 -49.7091 -21.8908 11.5742 -24.3097 8.65304 10.0918 10.6569 10.4843 0.119873 TIMING: 45726500 CPU: 68150.4, 0.0097174/step Wall: 68150.4, 0.0097174/step, 11.5354 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45726500 1846.5595 10322.0871 6927.5178 82.5549 -81497.6993 737.0834 0.0000 0.0000 24347.9808 -37233.9158 309.4173 -61581.8966 -37055.1949 309.4677 226.7302 275.3489 349969.9587 -12.5062 -13.6454 PRESSURE: 45727000 -456.958 113.166 106.85 113.166 -21.188 216.523 106.85 216.523 307.897 GPRESSURE: 45727000 -317.953 50.1139 208.472 210.693 -147.651 159.164 109.605 280.556 286.818 PRESSAVG: 45727000 -76.7122 -17.7807 5.76492 -17.7807 75.9643 18.9765 5.76492 18.9765 -6.20976 GPRESSAVG: 45727000 -77.3781 -16.5539 6.33061 -18.659 75.2964 16.8917 5.85716 17.2383 -7.06909 TIMING: 45727000 CPU: 68155.2, 0.00970707/step Wall: 68155.2, 0.00970707/step, 11.5218 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45727000 1891.7606 10311.0292 6847.9945 94.1966 -81294.3964 454.8575 0.0000 0.0000 24297.1868 -37397.3712 308.7718 -61694.5580 -37221.7148 309.4409 -56.7498 -59.5951 349748.3997 -2.3192 -3.0502 LDB: ============= START OF LOAD BALANCING ============== 68160.3 LDB: ============== END OF LOAD BALANCING =============== 68160.3 LDB: =============== DONE WITH MIGRATION ================ 68160.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68160.7 LDB: Largest compute 2607 load 0.042353 is 12.8% of average load 0.330050 LDB: Average compute 0.012475 is 3.8% of average load 0.330050 LDB: TIME 68160.7 LOAD: AVG 0.33005 MAX 0.361238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68160.7 LOAD: AVG 0.33005 MAX 0.361238 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68160.7 LOAD: AVG 0.33005 MAX 0.349597 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68160.7 LDB: =============== DONE WITH MIGRATION ================ 68160.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45727500 126.806 -52.625 -62.2131 -52.625 264.128 -20.0125 -62.2131 -20.0125 23.9097 GPRESSURE: 45727500 109.528 -11.6406 -49.3363 -82.4359 319.204 -29.9743 -229.665 -147.779 41.8197 PRESSAVG: 45727500 53.1305 -14.4722 -22.275 -14.4722 5.85102 10.1214 -22.275 10.1214 16.5529 GPRESSAVG: 45727500 52.7975 -12.3343 -22.588 -14.5633 5.65075 11.1782 -22.726 11.3692 17.482 TIMING: 45727500 CPU: 68160.1, 0.00976408/step Wall: 68160.1, 0.00976408/step, 11.5881 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45727500 1863.8138 10380.7410 6809.7412 80.8342 -81383.6779 731.2516 0.0000 0.0000 24481.8131 -37035.4830 311.1181 -61517.2960 -36859.6263 310.1010 138.2811 156.8505 349273.7790 25.1781 25.3101 PRESSURE: 45728000 295.365 -59.2771 -90.6709 -59.2771 96.6503 49.4342 -90.6709 49.4342 216.88 GPRESSURE: 45728000 411.294 9.42578 -38.0832 -106.141 134.307 68.8932 -262.426 -47.6925 47.9738 PRESSAVG: 45728000 -14.7272 -18.1984 -32.1469 -18.1984 -46.8199 15.4019 -32.1469 15.4019 25.7829 GPRESSAVG: 45728000 -12.8961 -18.196 -33.375 -16.6792 -47.9324 16.1622 -31.5176 15.3255 25.9093 TIMING: 45728000 CPU: 68165, 0.00970052/step Wall: 68165, 0.00970052/step, 11.5113 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45728000 1877.8355 10452.9536 6827.9059 88.2756 -81594.3026 754.6142 0.0000 0.0000 24426.9170 -37165.8007 310.4204 -61592.7177 -36992.7426 310.1006 202.9652 197.8584 349496.6063 -11.9214 -11.6397 PRESSURE: 45728500 -391.863 341.072 -17.1437 341.072 45.8682 -37.7999 -17.1437 -37.7999 -433.769 GPRESSURE: 45728500 -237.485 366.022 -42.4578 447.188 -95.3551 51.3574 40.2877 -76.2588 -384.7 PRESSAVG: 45728500 -55.2242 -50.3256 -18.7682 -50.3256 45.9166 -19.4839 -18.7682 -19.4839 -6.41549 GPRESSAVG: 45728500 -54.5557 -48.9609 -18.9041 -52.1096 43.4127 -20.0384 -19.8418 -18.9878 -7.46217 TIMING: 45728500 CPU: 68169.8, 0.00967693/step Wall: 68169.8, 0.00967693/step, 11.4819 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45728500 1937.1412 10491.6118 6887.6469 91.6577 -81224.6981 513.2598 0.0000 0.0000 24440.3890 -36862.9916 310.5916 -61303.3806 -36681.4239 310.1513 -259.9212 -239.1802 349711.1280 -5.2410 -6.2017 LDB: ============= START OF LOAD BALANCING ============== 68175.8 LDB: ============== END OF LOAD BALANCING =============== 68175.8 LDB: =============== DONE WITH MIGRATION ================ 68175.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68176.2 LDB: Largest compute 2548 load 0.042870 is 13.0% of average load 0.330805 LDB: Average compute 0.012447 is 3.8% of average load 0.330805 LDB: TIME 68176.2 LOAD: AVG 0.330805 MAX 0.371853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68176.2 LOAD: AVG 0.330805 MAX 0.371853 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68176.2 LOAD: AVG 0.330805 MAX 0.350248 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68176.2 LDB: =============== DONE WITH MIGRATION ================ 68176.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45729000 -210.524 -324.781 86.8441 -324.781 259.947 -11.5678 86.8441 -11.5678 -64.1803 GPRESSURE: 45729000 -148.379 -306.386 51.5764 -283.91 216.353 -9.18639 50.2888 14.9325 -35.9828 PRESSAVG: 45729000 -3.30597 -38.7006 -22.2152 -38.7006 16.7055 -120.52 -22.2152 -120.52 14.0655 GPRESSAVG: 45729000 -3.15503 -38.7333 -22.6306 -39.6883 15.819 -121.007 -21.1898 -122.273 14.2705 TIMING: 45729000 CPU: 68174.6, 0.00969084/step Wall: 68174.6, 0.00969084/step, 11.4971 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45729000 1917.4483 10452.0773 6859.8478 105.6676 -81818.4780 806.0649 0.0000 0.0000 24688.7083 -36988.6637 313.7473 -61677.3720 -36800.8414 311.0398 -4.9192 10.6638 349773.0916 9.1550 8.9781 PRESSURE: 45729500 -37.5828 136.384 -118.951 136.384 -564.36 190.974 -118.951 190.974 -182.888 GPRESSURE: 45729500 -77.3653 35.6169 -49.1351 246.033 -506.375 122.937 -140.505 179.295 -176.963 PRESSAVG: 45729500 22.1276 2.77357 7.14097 2.77357 -0.019001 23.5177 7.14097 23.5177 -1.62247 GPRESSAVG: 45729500 20.9958 4.20616 7.94479 2.26608 0.761721 24.276 5.01412 24.1076 -1.48325 TIMING: 45729500 CPU: 68179.5, 0.00969245/step Wall: 68179.5, 0.00969245/step, 11.4977 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45729500 1952.2643 10530.1337 6915.0160 98.4125 -81504.3376 480.0499 0.0000 0.0000 24395.7365 -37132.7246 310.0242 -61528.4611 -36958.2963 311.5025 -261.6103 -253.5680 349409.4224 6.8287 6.7581 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 -72.4984 90.8158 112.598 90.8158 -629.5 347.159 112.598 347.159 -150.099 GPRESSURE: 45730000 -143.166 252.977 59.5261 -126.334 -557.547 401.13 -33.3841 238.814 -168.657 PRESSAVG: 45730000 -27.8823 -72.9389 20.0256 -72.9389 5.39405 -13.2558 20.0256 -13.2558 -9.79232 GPRESSAVG: 45730000 -28.7109 -71.6922 20.9655 -72.4552 6.10275 -14.5807 18.968 -12.7353 -9.0452 TIMING: 45730000 CPU: 68184.3, 0.00968233/step Wall: 68184.3, 0.00968233/step, 11.4843 hours remaining, 3951.605469 MB of memory 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 1912.7374 10451.0222 6860.7562 107.0048 -81169.1381 345.8885 0.0000 0.0000 24246.5726 -37245.1566 308.1286 -61491.7291 -37064.8775 309.2886 -284.0323 -289.7900 350124.2850 -10.7602 -10.5511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45730000 PRESSURE: 45730500 -105.077 179.464 108.175 179.464 -274.437 -4.33757 108.175 -4.33757 138.067 GPRESSURE: 45730500 -21.9071 147.933 249.592 83.5263 -318.943 66.03 122.737 -131.247 159.573 PRESSAVG: 45730500 19.1955 -21.4061 15.6708 -21.4061 -34.8119 -10.0259 15.6708 -10.0259 -4.58046 GPRESSAVG: 45730500 19.6592 -21.3057 17.401 -23.0489 -35.1289 -9.65088 16.2393 -9.64069 -5.0296 TIMING: 45730500 CPU: 68189.1, 0.00964585/step Wall: 68189.1, 0.00964585/step, 11.4397 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45730500 1965.2305 10361.7120 6827.1331 96.9035 -81374.4481 535.4096 0.0000 0.0000 24532.5063 -37055.5530 311.7623 -61588.0593 -36870.8794 310.1938 -80.4821 -60.4258 348576.7897 -6.7323 -6.8331 LDB: ============= START OF LOAD BALANCING ============== 68191.3 LDB: ============== END OF LOAD BALANCING =============== 68191.3 LDB: =============== DONE WITH MIGRATION ================ 68191.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68191.7 LDB: Largest compute 2503 load 0.045121 is 13.7% of average load 0.330319 LDB: Average compute 0.012502 is 3.8% of average load 0.330319 LDB: TIME 68191.7 LOAD: AVG 0.330319 MAX 0.368875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68191.7 LOAD: AVG 0.330319 MAX 0.368875 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68191.7 LOAD: AVG 0.330319 MAX 0.349928 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68191.7 LDB: =============== DONE WITH MIGRATION ================ 68191.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45731000 -176.974 80.9046 212.233 80.9046 -143.132 -35.0671 212.233 -35.0671 -809.323 GPRESSURE: 45731000 -210.941 -20.1635 131.983 40.7886 -173.791 -54.0494 281.345 -122.204 -660.365 PRESSAVG: 45731000 -3.08907 7.22866 54.694 7.22866 0.0251875 -9.54667 54.694 -9.54667 4.65531 GPRESSAVG: 45731000 -4.24412 8.55467 54.1368 8.953 -0.409569 -9.03135 56.6621 -9.07863 5.98147 TIMING: 45731000 CPU: 68194, 0.00970681/step Wall: 68194, 0.00970681/step, 11.5107 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45731000 1929.9230 10500.3578 6827.0739 96.2775 -81397.2279 540.8416 0.0000 0.0000 24389.3498 -37113.4042 309.9430 -61502.7540 -36932.7809 310.8850 -376.4762 -348.3656 348780.8619 0.5305 0.4426 PRESSURE: 45731500 -213.649 21.2422 198.975 21.2422 -4.11312 33.4638 198.975 33.4638 -524.154 GPRESSURE: 45731500 -134.69 99.1297 199.133 16.4541 -143.326 34.8592 228.363 160.068 -396.985 PRESSAVG: 45731500 -62.7249 -14.1171 70.6924 -14.1171 14.9192 -22.6174 70.6924 -22.6174 3.44281 GPRESSAVG: 45731500 -62.9519 -16.4012 71.7074 -14.7192 14.6145 -23.9211 71.1963 -22.4215 2.27666 TIMING: 45731500 CPU: 68198.8, 0.00968349/step Wall: 68198.8, 0.00968349/step, 11.4817 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45731500 1919.5800 10488.5244 6808.1868 73.6489 -81198.6699 430.3191 0.0000 0.0000 24220.0226 -37258.3881 307.7912 -61478.4107 -37074.6644 310.7822 -247.3055 -225.0003 350506.7599 -14.7877 -15.3536 PRESSURE: 45732000 -171.205 -312.163 127.978 -312.163 -337.849 -216.198 127.978 -216.198 -656.478 GPRESSURE: 45732000 -172.166 -322.166 60.5878 -351.149 -332.776 -37.023 150.488 -305.643 -561.497 PRESSAVG: 45732000 -33.4168 -47.0234 48.2262 -47.0234 21.9962 -5.71541 48.2262 -5.71541 -17.8018 GPRESSAVG: 45732000 -33.4293 -45.048 47.9108 -48.7184 22.3331 -4.99731 50.4296 -7.4375 -16.2155 TIMING: 45732000 CPU: 68203.7, 0.00978958/step Wall: 68203.7, 0.00978958/step, 11.6061 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45732000 1917.5806 10593.0935 6834.7242 79.9079 -81342.1332 558.9139 0.0000 0.0000 24484.9215 -36872.9918 311.1576 -61357.9132 -36686.8961 310.5944 -388.5106 -355.4799 351276.0846 -9.7408 -9.1039 LDB: ============= START OF LOAD BALANCING ============== 68206.9 LDB: ============== END OF LOAD BALANCING =============== 68206.9 LDB: =============== DONE WITH MIGRATION ================ 68206.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68207.3 LDB: Largest compute 2463 load 0.043843 is 13.3% of average load 0.330755 LDB: Average compute 0.012482 is 3.8% of average load 0.330755 LDB: TIME 68207.3 LOAD: AVG 0.330755 MAX 0.355149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68207.3 LOAD: AVG 0.330755 MAX 0.355149 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68207.3 LOAD: AVG 0.330755 MAX 0.350276 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68207.3 LDB: =============== DONE WITH MIGRATION ================ 68207.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45732500 223.901 241.472 -3.81603 241.472 27.8553 -12.8721 -3.81603 -12.8721 272.381 GPRESSURE: 45732500 239.783 180.031 -31.5448 63.707 85.8235 -110.539 118.111 -327.574 278.064 PRESSAVG: 45732500 41.1845 -11.0557 79.2391 -11.0557 -66.7512 -106.481 79.2391 -106.481 1.86427 GPRESSAVG: 45732500 41.3364 -11.5224 78.8089 -11.0919 -65.6481 -104.296 80.3509 -107.835 2.90383 TIMING: 45732500 CPU: 68208.6, 0.00970105/step Wall: 68208.6, 0.00970105/step, 11.4998 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45732500 1905.7768 10528.7595 6860.1401 79.8140 -81662.4574 655.3815 0.0000 0.0000 24441.7043 -37190.8811 310.6084 -61632.5854 -36998.0120 311.2958 174.7122 201.2235 349191.8042 -7.9008 -7.1360 PRESSURE: 45733000 380.714 -297.44 -267.271 -297.44 165.311 -252.844 -267.271 -252.844 452.919 GPRESSURE: 45733000 254.316 -388.493 -372.519 -66.96 309.051 -219.8 -538.925 -165.479 460.715 PRESSAVG: 45733000 -5.42908 11.4675 78.74 11.4675 -7.73495 -47.5535 78.74 -47.5535 -10.2892 GPRESSAVG: 45733000 -6.76679 9.24585 80.7974 13.2768 -7.2343 -50.9839 78.7808 -44.9894 -12.1049 TIMING: 45733000 CPU: 68213.4, 0.00971825/step Wall: 68213.4, 0.00971826/step, 11.5188 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45733000 1858.4250 10367.8997 6858.5752 94.7714 -81678.7770 620.8991 0.0000 0.0000 24425.6139 -37452.5926 310.4039 -61878.2066 -37272.1724 309.5772 332.9813 341.3607 349294.7594 -7.8178 -8.7020 PRESSURE: 45733500 -29.3037 244.909 217.109 244.909 -195.207 -5.35495 217.109 -5.35495 555.671 GPRESSURE: 45733500 17.1649 182.38 171.199 222.74 -188.376 42.5922 128.053 94.8082 502.027 PRESSAVG: 45733500 -6.76531 -39.0936 -46.311 -39.0936 27.1964 -43.4434 -46.311 -43.4434 -0.323478 GPRESSAVG: 45733500 -6.44485 -40.5153 -45.8738 -40.5093 24.1454 -41.3212 -45.429 -43.3383 0.401578 TIMING: 45733500 CPU: 68218.3, 0.0097472/step Wall: 68218.3, 0.0097472/step, 11.5518 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45733500 1926.2614 10351.6883 6845.8402 81.5348 -81904.8785 988.5226 0.0000 0.0000 24231.1027 -37479.9284 307.9320 -61711.0311 -37306.6934 308.6901 110.3865 110.2722 350504.8383 6.7025 6.0340 LDB: ============= START OF LOAD BALANCING ============== 68222.5 LDB: ============== END OF LOAD BALANCING =============== 68222.5 LDB: =============== DONE WITH MIGRATION ================ 68222.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68222.8 LDB: Largest compute 132 load 0.041831 is 12.7% of average load 0.329858 LDB: Average compute 0.012439 is 3.8% of average load 0.329858 LDB: TIME 68222.8 LOAD: AVG 0.329858 MAX 0.360011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68222.8 LOAD: AVG 0.329858 MAX 0.360011 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68222.8 LOAD: AVG 0.329858 MAX 0.349391 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68222.9 LDB: =============== DONE WITH MIGRATION ================ 68222.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45734000 -126.656 34.6827 -82.1335 34.6827 -260.945 58.7172 -82.1335 58.7172 581.906 GPRESSURE: 45734000 -124.353 82.2009 -75.7096 -9.49028 -209.416 59.7808 -137.454 55.3024 632.978 PRESSAVG: 45734000 -11.2863 -46.917 52.9265 -46.917 -35.0496 6.89997 52.9265 6.89997 0.538258 GPRESSAVG: 45734000 -11.2612 -46.0997 54.2036 -47.1571 -36.0054 8.9799 52.8515 4.79043 2.14835 TIMING: 45734000 CPU: 68223.2, 0.00979128/step Wall: 68223.2, 0.00979128/step, 11.6027 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45734000 1952.1511 10233.4826 6925.5977 96.0741 -81787.2109 849.4085 0.0000 0.0000 24216.9546 -37513.5422 307.7522 -61730.4968 -37331.0824 308.7162 64.7685 99.7364 350157.5611 -15.2659 -15.0394 PRESSURE: 45734500 501.238 90.9122 -346.202 90.9122 342.765 -121.764 -346.202 -121.764 5.21175 GPRESSURE: 45734500 552.838 148.499 -197.14 114.504 384.936 -192.111 -337.006 -85.742 -31.8847 PRESSAVG: 45734500 30.8495 -5.86175 44.7881 -5.86175 -44.2028 8.11047 44.7881 8.11047 -10.3391 GPRESSAVG: 45734500 29.8738 -6.96474 45.607 -2.63244 -43.1208 5.84364 44.0179 9.28798 -10.735 TIMING: 45734500 CPU: 68228.1, 0.00971079/step Wall: 68228.1, 0.00971079/step, 11.5059 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45734500 1854.1553 10555.5921 6775.6781 85.9850 -82027.4451 905.8765 0.0000 0.0000 24356.3622 -37493.7959 309.5238 -61850.1581 -37318.8851 309.5481 283.0715 301.9629 347665.1764 -7.8975 -7.9940 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 432.383 -90.5332 -130.386 -90.5332 133.922 122.791 -130.386 122.791 -13.0134 GPRESSURE: 45735000 453.667 -145.789 -83.5321 -239.007 205.614 221.537 -63.5848 -23.0244 -34.1056 PRESSAVG: 45735000 118.045 14.1789 27.9413 14.1789 -106.195 -16.2865 27.9413 -16.2865 6.37139 GPRESSAVG: 45735000 117.525 16.1918 26.6151 14.4142 -108.494 -13.9838 26.6693 -16.7101 7.32257 TIMING: 45735000 CPU: 68233, 0.00976072/step Wall: 68233, 0.00976072/step, 11.5637 hours remaining, 3951.605469 MB of memory 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 1887.8373 10432.3878 6846.4894 89.2602 -81573.4637 733.7779 0.0000 0.0000 24336.6198 -37247.0912 309.2729 -61583.7110 -37073.1710 309.3927 184.4303 208.3918 349704.1076 6.0737 5.4514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45735000 LDB: ============= START OF LOAD BALANCING ============== 68238 LDB: ============== END OF LOAD BALANCING =============== 68238 LDB: =============== DONE WITH MIGRATION ================ 68238 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68238.4 LDB: Largest compute 2522 load 0.042210 is 12.7% of average load 0.331081 LDB: Average compute 0.012448 is 3.8% of average load 0.331081 LDB: TIME 68238.4 LOAD: AVG 0.331081 MAX 0.351391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68238.4 LOAD: AVG 0.331081 MAX 0.351391 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68238.4 LOAD: AVG 0.331081 MAX 0.349897 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68238.4 LDB: =============== DONE WITH MIGRATION ================ 68238.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45735500 228.328 -272.509 173.961 -272.509 -9.34993 -213.349 173.961 -213.349 154.307 GPRESSURE: 45735500 292.759 -158.474 165.608 -108.436 -33.7866 -287.698 145.92 -228.395 104.011 PRESSAVG: 45735500 39.3866 38.8961 -6.03528 38.8961 -68.6665 -19.1739 -6.03528 -19.1739 14.0367 GPRESSAVG: 45735500 37.5135 38.5569 -6.01998 39.5434 -67.3999 -20.729 -5.03536 -19.9597 14.0258 TIMING: 45735500 CPU: 68237.8, 0.00970864/step Wall: 68237.8, 0.00970864/step, 11.5007 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45735500 1877.1639 10446.4220 6825.4274 87.7425 -81792.1709 836.0563 0.0000 0.0000 24353.0867 -37366.2720 309.4822 -61719.3587 -37179.6499 310.0482 124.4286 120.9944 351092.9464 -5.0811 -5.2869 PRESSURE: 45736000 -265.129 237.178 41.3363 237.178 -511.7 -58.0223 41.3363 -58.0223 -449.944 GPRESSURE: 45736000 -374.568 109.669 128.04 252.886 -452.302 -93.1348 -73.261 -127.204 -355.02 PRESSAVG: 45736000 0.262803 72.7878 10.9696 72.7878 12.5158 -3.90633 10.9696 -3.90633 -15.1856 GPRESSAVG: 45736000 0.635746 72.9841 11.5441 70.1351 13.0502 -3.43726 8.37268 -5.79439 -16.4511 TIMING: 45736000 CPU: 68242.6, 0.0095522/step Wall: 68242.6, 0.0095522/step, 11.3141 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45736000 1887.4753 10488.0129 6891.6150 97.4415 -81422.2409 627.4476 0.0000 0.0000 24376.3756 -37053.8730 309.7782 -61430.2485 -36873.2921 309.8965 -408.9243 -393.9631 352018.6282 -0.8023 -0.9217 PRESSURE: 45736500 -473.672 509.208 -429.475 509.208 -211.515 -416.687 -429.475 -416.687 -22.6389 GPRESSURE: 45736500 -351.883 503.708 -232.288 346.507 -207.501 -339.128 -288.966 -332.841 -101.224 PRESSAVG: 45736500 -45.5935 2.11659 5.19241 2.11659 -20.8093 -74.3932 5.19241 -74.3932 15.0718 GPRESSAVG: 45736500 -46.0059 1.96003 3.86012 3.50642 -20.0654 -76.0912 7.33017 -74.6074 14.9945 TIMING: 45736500 CPU: 68247.4, 0.00966998/step Wall: 68247.4, 0.00966998/step, 11.4522 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45736500 1912.8936 10465.3311 6823.3796 91.9584 -81225.3404 455.3581 0.0000 0.0000 24320.4493 -37155.9703 309.0674 -61476.4196 -36982.0956 310.4356 -235.9422 -220.2030 351457.8410 -17.1103 -17.0256 LDB: ============= START OF LOAD BALANCING ============== 68253.5 LDB: ============== END OF LOAD BALANCING =============== 68253.5 LDB: =============== DONE WITH MIGRATION ================ 68253.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68253.9 LDB: Largest compute 2514 load 0.046787 is 14.2% of average load 0.329736 LDB: Average compute 0.012486 is 3.8% of average load 0.329736 LDB: TIME 68253.9 LOAD: AVG 0.329736 MAX 0.355816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68253.9 LOAD: AVG 0.329736 MAX 0.355816 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68253.9 LOAD: AVG 0.329736 MAX 0.34851 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68253.9 LDB: =============== DONE WITH MIGRATION ================ 68253.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45737000 476.458 -94.9146 191.221 -94.9146 -194.184 40.8278 191.221 40.8278 103.902 GPRESSURE: 45737000 639.053 -120.691 304.835 -30.3864 -174.439 97.314 149.688 -44.5544 2.79171 PRESSAVG: 45737000 -16.3571 26.9868 11.7643 26.9868 37.5903 -24.0394 11.7643 -24.0394 13.5489 GPRESSAVG: 45737000 -16.8413 27.9021 12.5131 26.4109 36.7519 -23.8895 10.1484 -21.7916 13.7247 TIMING: 45737000 CPU: 68252.3, 0.00973009/step Wall: 68252.3, 0.00973009/step, 11.5221 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45737000 1932.1173 10565.8141 6861.7319 89.7978 -81543.7101 536.8199 0.0000 0.0000 24575.9026 -36981.5265 312.3138 -61557.4292 -36791.0806 310.7004 128.7256 155.8018 349775.1188 11.5940 11.2118 PRESSURE: 45737500 220.714 151.731 -114.061 151.731 -295.973 -241.588 -114.061 -241.588 114.727 GPRESSURE: 45737500 217.712 53.6891 -142.657 155.296 -231.239 -263.057 -50.4781 -122.66 108.922 PRESSAVG: 45737500 -4.81593 120.927 -28.4163 120.927 20.7678 -8.71587 -28.4163 -8.71587 -20.3377 GPRESSAVG: 45737500 -4.55774 119.865 -29.379 120.555 20.9944 -10.0082 -27.9396 -8.65303 -20.7374 TIMING: 45737500 CPU: 68257.1, 0.0097113/step Wall: 68257.1, 0.0097113/step, 11.4984 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45737500 1916.6295 10450.1077 6822.8776 88.6395 -81567.0089 499.4890 0.0000 0.0000 24156.0187 -37633.2469 306.9778 -61789.2656 -37449.7762 309.0421 13.1558 31.7986 349061.8892 -1.4619 -1.4336 PRESSURE: 45738000 244.498 -39.4443 87.6141 -39.4443 110.172 -374.8 87.6141 -374.8 280.294 GPRESSURE: 45738000 191.601 -118.466 314.125 80.0696 322.566 -257.257 3.78643 -319.976 231.574 PRESSAVG: 45738000 11.3201 12.9309 -45.5711 12.9309 -22.568 -41.4107 -45.5711 -41.4107 13.3606 GPRESSAVG: 45738000 10.812 13.4166 -44.8552 13.4507 -22.2633 -40.5299 -43.5379 -42.1088 14.9974 TIMING: 45738000 CPU: 68262, 0.00967297/step Wall: 68262, 0.00967297/step, 11.4517 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45738000 1873.3891 10501.2474 6857.3289 82.5889 -81528.2679 694.7158 0.0000 0.0000 24258.3465 -37260.6513 308.2782 -61518.9978 -37085.5101 309.3063 211.6546 248.5805 350933.2142 0.7042 1.1821 PRESSURE: 45738500 -260.797 78.3562 -81.0588 78.3562 -95.9574 -0.765103 -81.0588 -0.765103 -71.6692 GPRESSURE: 45738500 -278.82 8.68405 -100.332 71.9345 -19.3826 68.9939 23.4614 -10.4286 -51.1762 PRESSAVG: 45738500 48.5346 -9.61808 13.1097 -9.61808 -46.7714 51.9806 13.1097 51.9806 21.2832 GPRESSAVG: 45738500 47.3218 -11.0093 11.0904 -8.90155 -46.2441 53.1024 13.0886 52.4338 21.6364 TIMING: 45738500 CPU: 68266.8, 0.00963761/step Wall: 68266.8, 0.00963761/step, 11.4085 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45738500 1921.1398 10502.1079 6857.4698 84.9711 -81525.0208 543.8950 0.0000 0.0000 24246.2955 -37369.1417 308.1251 -61615.4371 -37195.7339 309.7853 -142.8079 -116.4597 350308.6467 7.6821 7.5714 LDB: ============= START OF LOAD BALANCING ============== 68269 LDB: ============== END OF LOAD BALANCING =============== 68269 LDB: =============== DONE WITH MIGRATION ================ 68269 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68269.4 LDB: Largest compute 2514 load 0.043642 is 13.2% of average load 0.329632 LDB: Average compute 0.012439 is 3.8% of average load 0.329632 LDB: TIME 68269.4 LOAD: AVG 0.329632 MAX 0.364006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68269.4 LOAD: AVG 0.329632 MAX 0.364006 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68269.4 LOAD: AVG 0.329632 MAX 0.34919 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68269.4 LDB: =============== DONE WITH MIGRATION ================ 68269.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45739000 63.5974 -2.50648 313.341 -2.50648 -5.35326 436.399 313.341 436.399 -166.635 GPRESSURE: 45739000 54.4279 -18.7383 431.586 9.81844 -2.86945 384.782 284.147 223.737 -167.785 PRESSAVG: 45739000 -14.7717 66.3434 43.1606 66.3434 -43.16 -29.7493 43.1606 -29.7493 -35.8896 GPRESSAVG: 45739000 -12.8718 65.1062 44.1453 66.132 -41.8619 -29.3801 42.5413 -31.6999 -37.8955 TIMING: 45739000 CPU: 68271.6, 0.00966676/step Wall: 68271.6, 0.00966676/step, 11.4417 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45739000 1945.2864 10389.0427 6881.1761 81.2031 -81876.0420 835.2829 0.0000 0.0000 24404.9237 -37339.1271 310.1409 -61744.0508 -37151.7641 308.9045 -36.1303 -38.7421 349728.0178 -31.2738 -30.8764 PRESSURE: 45739500 331.616 10.5001 -183.744 10.5001 -61.6045 -568.923 -183.744 -568.923 405.656 GPRESSURE: 45739500 338.942 -22.336 -105.582 -12.9904 56.557 -418.599 -256.658 -476.545 352.032 PRESSAVG: 45739500 14.8011 28.8954 40.4023 28.8954 -31.9157 -27.7468 40.4023 -27.7468 -8.43599 GPRESSAVG: 45739500 16.3498 28.8288 40.7611 27.2957 -33.2467 -25.7007 39.218 -26.4285 -8.03856 TIMING: 45739500 CPU: 68276.5, 0.00970599/step Wall: 68276.5, 0.00970599/step, 11.4868 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45739500 1879.5964 10399.4554 6853.0099 85.4096 -81516.1068 579.5973 0.0000 0.0000 24271.4846 -37447.5535 308.4452 -61719.0382 -37260.6490 308.9592 225.2223 249.1770 350420.2047 -8.5169 -8.3118 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 -172.187 -214.966 -135.19 -214.966 700.98 -91.5828 -135.19 -91.5828 478.171 GPRESSURE: 45740000 -75.5104 -107.819 -242.036 -236.757 816.21 -23.2587 -174.459 -83.7383 332.644 PRESSAVG: 45740000 66.3907 40.3651 -31.5937 40.3651 -75.6468 -10.3415 -31.5937 -10.3415 10.9461 GPRESSAVG: 45740000 67.7729 39.9742 -31.4239 41.7683 -76.1045 -9.3422 -30.3444 -10.7171 10.4937 TIMING: 45740000 CPU: 68281.4, 0.00991802/step Wall: 68281.4, 0.00991802/step, 11.7363 hours remaining, 3951.605469 MB of memory 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 1847.4392 10395.2817 6838.6887 98.4415 -81694.1427 736.5066 0.0000 0.0000 24379.0272 -37398.7578 309.8119 -61777.7850 -37208.4912 309.1659 335.6548 357.7812 350171.3451 0.5633 0.7207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45740000 LDB: ============= START OF LOAD BALANCING ============== 68284.6 LDB: ============== END OF LOAD BALANCING =============== 68284.6 LDB: =============== DONE WITH MIGRATION ================ 68284.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68285 LDB: Largest compute 2463 load 0.045923 is 13.8% of average load 0.331588 LDB: Average compute 0.012490 is 3.8% of average load 0.331588 LDB: TIME 68285 LOAD: AVG 0.331588 MAX 0.354243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68285 LOAD: AVG 0.331588 MAX 0.354243 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68285 LOAD: AVG 0.331588 MAX 0.349455 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68285 LDB: =============== DONE WITH MIGRATION ================ 68285 Info: useSync: 1 useProxySync: 0 PRESSURE: 45740500 138.481 -166.888 -88.7 -166.888 -482.094 -49.5766 -88.7 -49.5766 124.981 GPRESSURE: 45740500 39.0801 -258.399 -111.008 -13.1223 -408.005 -119.144 65.3946 107.725 141.413 PRESSAVG: 45740500 33.1137 49.7569 39.5331 49.7569 -43.8483 8.76038 39.5331 8.76038 -7.12785 GPRESSAVG: 45740500 33.4968 49.7396 40.7644 48.5992 -45.3183 6.82262 40.1201 7.36762 -6.88639 TIMING: 45740500 CPU: 68286.3, 0.00975336/step Wall: 68286.3, 0.00975336/step, 11.5401 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45740500 1967.9407 10372.0537 6817.7966 91.8270 -81550.5339 540.1343 0.0000 0.0000 24123.7713 -37637.0104 306.5680 -61760.7817 -37458.7060 307.7568 -72.8773 -75.8371 350194.8284 -5.9542 -6.2360 PRESSURE: 45741000 -94.365 102.687 -194.697 102.687 -86.2529 43.72 -194.697 43.72 921.349 GPRESSURE: 45741000 -48.3222 238.681 -117.704 161.005 -3.85814 151.303 -44.1641 148.542 860.931 PRESSAVG: 45741000 30.8239 -5.37459 -3.6683 -5.37459 -82.2225 24.0085 -3.6683 24.0085 -13.8457 GPRESSAVG: 45741000 28.1748 -5.49032 -3.46381 -4.13987 -81.9969 24.8635 -4.89103 25.3923 -13.2477 TIMING: 45741000 CPU: 68291.2, 0.00970094/step Wall: 68291.2, 0.00970094/step, 11.4768 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45741000 1942.1612 10426.7263 6820.6106 81.5028 -81786.5778 804.8176 0.0000 0.0000 24238.9033 -37471.8562 308.0311 -61710.7594 -37308.9805 308.0567 246.9104 269.5835 348413.1630 -21.7481 -22.3566 PRESSURE: 45741500 157.551 312.651 -129.433 312.651 343.867 -92.2268 -129.433 -92.2268 -27.996 GPRESSURE: 45741500 234.551 276.832 -94.2666 536.335 406.307 -84.0402 -197.822 -297.917 -83.0988 PRESSAVG: 45741500 60.164 -60.9828 -69.8001 -60.9828 -34.1346 7.24148 -69.8001 7.24148 4.7046 GPRESSAVG: 45741500 60.1214 -62.6312 -69.254 -60.6618 -34.2942 7.21027 -68.6563 5.6633 4.35395 TIMING: 45741500 CPU: 68296, 0.00973601/step Wall: 68296, 0.00973601/step, 11.5169 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45741500 1853.6555 10417.2643 6855.2044 89.3085 -81896.2337 834.3193 0.0000 0.0000 24399.6291 -37446.8526 310.0737 -61846.4818 -37268.7740 308.8317 157.8074 185.9195 349295.1747 10.2447 10.0604 LDB: ============= START OF LOAD BALANCING ============== 68300.2 LDB: ============== END OF LOAD BALANCING =============== 68300.2 LDB: =============== DONE WITH MIGRATION ================ 68300.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68300.6 LDB: Largest compute 2514 load 0.043346 is 13.2% of average load 0.328987 LDB: Average compute 0.012478 is 3.8% of average load 0.328987 LDB: TIME 68300.6 LOAD: AVG 0.328987 MAX 0.354412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68300.6 LOAD: AVG 0.328987 MAX 0.354412 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68300.6 LOAD: AVG 0.328987 MAX 0.348099 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68300.6 LDB: =============== DONE WITH MIGRATION ================ 68300.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45742000 -553.779 -124.61 -31.365 -124.61 -208.722 153.929 -31.365 153.929 -202.723 GPRESSURE: 45742000 -553.947 -253.952 -288.739 -295.19 -123.712 194.078 36.6627 286.491 -198.131 PRESSAVG: 45742000 46.7817 22.5768 -59.6389 22.5768 -4.0108 -69.2665 -59.6389 -69.2665 -3.5171 GPRESSAVG: 45742000 46.3143 22.8622 -60.3909 23.4559 -5.13663 -70.058 -58.8193 -71.5258 -3.21531 TIMING: 45742000 CPU: 68300.9, 0.00971183/step Wall: 68300.9, 0.00971184/step, 11.4869 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45742000 1915.6863 10538.5354 6862.7357 87.6137 -81582.0232 528.1244 0.0000 0.0000 24399.1182 -37250.2095 310.0672 -61649.3278 -37075.4596 308.9406 -321.7416 -291.9301 350421.9668 13.0846 12.6541 PRESSURE: 45742500 439.209 105.371 -105.485 105.371 237.486 327.603 -105.485 327.603 380.234 GPRESSURE: 45742500 651.828 194.794 -356.763 23.1944 150.486 314.437 58.3895 274.202 282.588 PRESSAVG: 45742500 -17.4645 -47.4256 -65.8456 -47.4256 -10.6819 -22.5984 -65.8456 -22.5984 12.6853 GPRESSAVG: 45742500 -18.6723 -46.203 -64.6684 -46.2825 -9.66395 -24.5904 -67.3158 -23.6427 12.1349 TIMING: 45742500 CPU: 68305.7, 0.00971397/step Wall: 68305.7, 0.00971397/step, 11.4881 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45742500 1881.7678 10450.7348 6798.3765 82.7049 -81618.8064 724.0775 0.0000 0.0000 24397.0616 -37284.0833 310.0410 -61681.1450 -37110.3498 310.0260 352.3099 361.6340 350269.7421 -5.1537 -5.4005 PRESSURE: 45743000 55.5508 -8.07483 182.953 -8.07483 -617.337 45.4734 182.953 45.4734 -708.703 GPRESSURE: 45743000 -42.6825 -21.1063 111.174 23.973 -556.942 33.048 111.697 -36.4779 -610.735 PRESSAVG: 45743000 61.588 -50.1903 -44.9711 -50.1903 -52.5212 55.5584 -44.9711 55.5584 6.97379 GPRESSAVG: 45743000 62.8394 -50.8808 -44.1555 -49.6068 -51.632 55.5216 -47.836 56.0663 5.96291 TIMING: 45743000 CPU: 68310.7, 0.00981933/step Wall: 68310.7, 0.00981933/step, 11.6114 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45743000 1900.3590 10447.6130 6865.5099 93.7845 -81488.3800 619.9726 0.0000 0.0000 24406.9051 -37154.2361 310.1661 -61561.1412 -36975.5986 309.5938 -423.4963 -403.4535 350194.7041 5.3469 5.7235 LDB: ============= START OF LOAD BALANCING ============== 68315.8 LDB: ============== END OF LOAD BALANCING =============== 68315.8 LDB: =============== DONE WITH MIGRATION ================ 68315.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68316.2 LDB: Largest compute 2548 load 0.042495 is 12.8% of average load 0.330786 LDB: Average compute 0.012461 is 3.8% of average load 0.330786 LDB: TIME 68316.2 LOAD: AVG 0.330786 MAX 0.361597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68316.2 LOAD: AVG 0.330786 MAX 0.361597 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68316.2 LOAD: AVG 0.330786 MAX 0.349921 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68316.2 LDB: =============== DONE WITH MIGRATION ================ 68316.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45743500 -193.131 -183.476 536.161 -183.476 -224.241 -36.7165 536.161 -36.7165 -542.926 GPRESSURE: 45743500 -197.403 -65.7135 662.571 -118.517 -157.077 -287.565 468.516 192.368 -536.518 PRESSAVG: 45743500 -23.8633 -44.0355 33.7707 -44.0355 -18.5263 -31.5032 33.7707 -31.5032 -4.44454 GPRESSAVG: 45743500 -23.1922 -46.5829 34.5195 -45.2369 -17.809 -29.691 34.257 -29.8739 -4.98613 TIMING: 45743500 CPU: 68315.6, 0.00983133/step Wall: 68315.6, 0.00983133/step, 11.6242 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45743500 1971.0743 10405.7991 6851.3436 90.0102 -81307.2672 573.1917 0.0000 0.0000 24611.5910 -36804.2573 312.7673 -61415.8483 -36621.1215 311.4232 -320.0994 -296.9994 352385.6687 -15.6114 -15.3291 PRESSURE: 45744000 107.045 163.427 288.316 163.427 -17.4733 -68.8546 288.316 -68.8546 -195.38 GPRESSURE: 45744000 39.9554 244.666 267.136 403.403 -44.7306 -100.166 486.255 118.699 -65.8677 PRESSAVG: 45744000 40.9919 -17.3702 13.9192 -17.3702 -34.3608 -7.00716 13.9192 -7.00716 2.26009 GPRESSAVG: 45744000 42.0729 -15.3875 12.7925 -16.2264 -33.3467 -8.0249 12.8394 -8.03057 1.56472 TIMING: 45744000 CPU: 68320.4, 0.00974798/step Wall: 68320.4, 0.00974798/step, 11.5243 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45744000 1897.3685 10267.7733 6869.2265 93.0562 -81350.0564 534.7951 0.0000 0.0000 24306.4688 -37381.3680 308.8898 -61687.8368 -37214.5747 310.0730 -35.2693 -23.5476 350290.0031 2.9637 3.4303 PRESSURE: 45744500 -40.7693 -67.3411 -129.827 -67.3411 278.44 204.905 -129.827 204.905 -138.483 GPRESSURE: 45744500 -33.9233 -100.328 -44.5942 200.268 290.769 63.8159 -64.1843 168.286 -102.847 PRESSAVG: 45744500 -7.73795 33.5477 27.063 33.5477 29.3828 33.2476 27.063 33.2476 -13.8138 GPRESSAVG: 45744500 -7.11968 32.6041 26.97 31.3748 29.7996 33.618 26.9498 35.7108 -13.7189 TIMING: 45744500 CPU: 68325.3, 0.00972043/step Wall: 68325.3, 0.00972043/step, 11.4904 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45744500 1917.2790 10460.2955 6895.3278 88.2256 -81518.1822 721.3908 0.0000 0.0000 24362.2937 -37073.3699 309.5992 -61435.6635 -36908.5574 309.2615 33.0627 51.3330 349656.5951 2.6103 2.9870 LDB: ============= START OF LOAD BALANCING ============== 68331.4 LDB: ============== END OF LOAD BALANCING =============== 68331.4 LDB: =============== DONE WITH MIGRATION ================ 68331.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68331.8 LDB: Largest compute 2548 load 0.041639 is 12.6% of average load 0.330266 LDB: Average compute 0.012519 is 3.8% of average load 0.330266 LDB: TIME 68331.8 LOAD: AVG 0.330266 MAX 0.354713 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68331.8 LOAD: AVG 0.330266 MAX 0.354713 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68331.8 LOAD: AVG 0.330266 MAX 0.347844 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68331.8 LDB: =============== DONE WITH MIGRATION ================ 68331.8 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 301.731 -10.8608 -322.406 -10.8608 -288.75 77.5336 -322.406 77.5336 -102.666 GPRESSURE: 45745000 314.73 52.5327 -474.273 -19.7202 -240.167 8.54961 -297.542 68.9996 -150.321 PRESSAVG: 45745000 87.9305 32.325 60.1256 32.325 -111.139 20.6478 60.1256 20.6478 -13.4318 GPRESSAVG: 45745000 87.1602 30.6601 58.7505 33.2181 -110.108 20.7342 58.4727 20.2266 -15.4927 TIMING: 45745000 CPU: 68330.2, 0.00977632/step Wall: 68330.2, 0.00977632/step, 11.5551 hours remaining, 3951.605469 MB of memory 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 1915.9434 10425.7581 6869.9799 103.9913 -81294.3851 441.9929 0.0000 0.0000 24266.0734 -37270.6460 308.3764 -61536.7194 -37081.6281 310.7736 -29.8946 -25.2528 349706.2979 -12.2136 -12.8136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45745000 PRESSURE: 45745500 202.65 -192.767 90.6534 -192.767 -86.2016 -106.921 90.6534 -106.921 -493.374 GPRESSURE: 45745500 215.985 -156.859 134.768 -92.5994 -81.3084 -45.9447 214.855 -276.293 -495.47 PRESSAVG: 45745500 74.991 -32.429 105.018 -32.429 -35.4671 70.9644 105.018 70.9644 -3.0369 GPRESSAVG: 45745500 73.7597 -31.5433 103.866 -33.5664 -35.4072 72.1777 104.529 70.3579 -1.01595 TIMING: 45745500 CPU: 68335.1, 0.00972986/step Wall: 68335.1, 0.00972986/step, 11.4988 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45745500 1840.6996 10486.5960 6892.0525 87.0681 -81355.0881 354.9015 0.0000 0.0000 24358.2168 -37335.5536 309.5474 -61693.7703 -37158.6947 309.2077 -125.6417 -120.2647 349108.5777 12.1623 12.4455 PRESSURE: 45746000 -120.941 -257.765 -15.6997 -257.765 -518.683 -194.247 -15.6997 -194.247 311.983 GPRESSURE: 45746000 -164.569 -166.204 -71.9661 -168.415 -358.019 -264.245 -162.44 -184.347 221.563 PRESSAVG: 45746000 80.6827 40.9491 19.7684 40.9491 -21.3213 40.4637 19.7684 40.4637 -32.4965 GPRESSAVG: 45746000 81.696 41.5932 21.5723 40.5129 -21.278 39.504 17.0998 41.1904 -32.1888 TIMING: 45746000 CPU: 68339.9, 0.00976668/step Wall: 68339.9, 0.00976668/step, 11.541 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45746000 1900.9868 10475.4510 6856.0193 89.5991 -81132.1069 340.5895 0.0000 0.0000 24431.7918 -37037.6694 310.4824 -61469.4613 -36857.7619 309.9752 -109.2140 -100.3418 350843.2018 8.9550 9.4097 PRESSURE: 45746500 183.626 393.646 -196.716 393.646 97.2166 -166.463 -196.716 -166.463 -69.6585 GPRESSURE: 45746500 264.736 379.137 -91.8959 257.676 24.3139 -81.1255 -161.771 -91.9893 -42.8093 PRESSAVG: 45746500 67.2944 5.82532 4.81259 5.82532 -89.3177 11.0554 4.81259 11.0554 -9.21349 GPRESSAVG: 45746500 67.4491 4.34651 3.70193 5.7602 -88.4149 11.2077 6.72474 9.85025 -7.54032 TIMING: 45746500 CPU: 68344.8, 0.00970888/step Wall: 68344.8, 0.00970888/step, 11.4713 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45746500 1888.3545 10488.0573 6918.5930 85.4494 -81241.0048 469.1340 0.0000 0.0000 24436.5579 -36954.8586 310.5430 -61391.4165 -36768.5305 310.9365 70.3946 82.0803 351213.9356 -10.4123 -9.5020 LDB: ============= START OF LOAD BALANCING ============== 68347 LDB: ============== END OF LOAD BALANCING =============== 68347 LDB: =============== DONE WITH MIGRATION ================ 68347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68347.4 LDB: Largest compute 77 load 0.045548 is 13.8% of average load 0.330571 LDB: Average compute 0.012458 is 3.8% of average load 0.330571 LDB: TIME 68347.4 LOAD: AVG 0.330571 MAX 0.354865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68347.4 LOAD: AVG 0.330571 MAX 0.354865 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68347.4 LOAD: AVG 0.330571 MAX 0.349565 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68347.4 LDB: =============== DONE WITH MIGRATION ================ 68347.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45747000 534.099 107.264 150.176 107.264 -245.587 -9.31582 150.176 -9.31582 -86.8408 GPRESSURE: 45747000 501.603 237.903 75.2131 -67.3502 -177.829 -39.0311 169.278 -3.80134 -44.4189 PRESSAVG: 45747000 43.1807 17.0957 -56.9751 17.0957 -57.2306 51.4474 -56.9751 51.4474 -18.9281 GPRESSAVG: 45747000 44.4823 16.1494 -58.8992 17.7002 -56.8417 52.1165 -58.277 52.4657 -17.3843 TIMING: 45747000 CPU: 68349.7, 0.00976048/step Wall: 68349.7, 0.00976048/step, 11.5309 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45747000 1874.6958 10506.2566 6898.8112 90.1445 -81576.3841 632.5467 0.0000 0.0000 24466.9190 -37107.0103 310.9288 -61573.9293 -36924.8885 310.5178 67.2239 93.1184 350123.7692 -10.9927 -9.9145 PRESSURE: 45747500 5.28701 -19.3468 -79.4049 -19.3468 -517.105 -743.516 -79.4049 -743.516 -239.597 GPRESSURE: 45747500 -105.007 113.927 -5.80328 -10.5143 -515.171 -757.78 -173.148 -665.359 -137.788 PRESSAVG: 45747500 101.435 -18.9873 -40.604 -18.9873 -90.7283 12.4021 -40.604 12.4021 -35.763 GPRESSAVG: 45747500 100.369 -18.4115 -39.8922 -17.0085 -91.7941 13.4001 -40.3267 12.4944 -36.0157 TIMING: 45747500 CPU: 68354.5, 0.00969455/step Wall: 68354.5, 0.00969455/step, 11.4517 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45747500 1965.5441 10330.4228 6894.9225 86.7807 -81308.7628 618.8293 0.0000 0.0000 24273.4827 -37138.7807 308.4706 -61412.2634 -36965.0696 310.3640 -250.4717 -252.6556 351538.9153 -8.3523 -9.1469 PRESSURE: 45748000 -374.374 -217.758 32.4722 -217.758 -689.056 -168.08 32.4722 -168.08 319.694 GPRESSURE: 45748000 -399.141 -169.538 71.8746 -184.502 -588.036 -107.169 65.312 -395.818 317.904 PRESSAVG: 45748000 55.8771 -14.574 -92.1544 -14.574 -12.7699 -23.2899 -92.1544 -23.2899 -0.370947 GPRESSAVG: 45748000 54.4234 -14.523 -92.0348 -15.3119 -12.6419 -21.557 -92.4579 -22.1344 -2.03216 TIMING: 45748000 CPU: 68359.4, 0.00972857/step Wall: 68359.4, 0.00972857/step, 11.4905 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45748000 1877.1683 10484.1509 6929.8291 103.7597 -81503.1080 614.5621 0.0000 0.0000 24394.7273 -37098.9105 310.0114 -61493.6378 -36919.0105 310.7387 -247.9120 -223.0911 350315.9242 14.2454 13.2498 LDB: ============= START OF LOAD BALANCING ============== 68362.5 LDB: ============== END OF LOAD BALANCING =============== 68362.5 LDB: =============== DONE WITH MIGRATION ================ 68362.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68362.9 LDB: Largest compute 2527 load 0.044684 is 13.5% of average load 0.331140 LDB: Average compute 0.012467 is 3.8% of average load 0.331140 LDB: TIME 68362.9 LOAD: AVG 0.33114 MAX 0.360821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68362.9 LOAD: AVG 0.33114 MAX 0.360821 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68362.9 LOAD: AVG 0.33114 MAX 0.350647 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68363 LDB: =============== DONE WITH MIGRATION ================ 68363 Info: useSync: 1 useProxySync: 0 PRESSURE: 45748500 -271.518 58.7215 420.689 58.7215 -105.106 252.432 420.689 252.432 -216.312 GPRESSURE: 45748500 -39.1698 -6.08528 378.889 85.2406 -98.6058 277.091 304.649 193.497 -450.792 PRESSAVG: 45748500 6.76485 -7.35147 14.3414 -7.35147 9.54204 15.5519 14.3414 15.5519 -19.3964 GPRESSAVG: 45748500 7.2104 -7.73097 12.7358 -5.12156 9.16299 14.7389 13.1189 17.6629 -19.0428 TIMING: 45748500 CPU: 68364.2, 0.00970278/step Wall: 68364.2, 0.00970278/step, 11.4587 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45748500 1938.4742 10409.2157 6866.0463 79.4886 -81524.5237 536.5256 0.0000 0.0000 24420.8218 -37273.9515 310.3430 -61694.7733 -37093.4918 310.5885 -197.6453 -196.1892 348940.9700 -1.0298 -0.8898 PRESSURE: 45749000 -274.419 272.483 56.1846 272.483 -786.466 61.2381 56.1846 61.2381 -756.676 GPRESSURE: 45749000 -270.74 130.37 148.012 217.08 -743.856 94.0619 -27.2306 -137.218 -752.899 PRESSAVG: 45749000 33.9699 13.8086 -73.42 13.8086 4.39217 15.2132 -73.42 15.2132 -32.5985 GPRESSAVG: 45749000 33.7947 13.2492 -72.0217 13.0133 3.81039 17.433 -72.8271 13.9758 -33.2862 TIMING: 45749000 CPU: 68369.1, 0.00972752/step Wall: 68369.1, 0.00972752/step, 11.4866 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45749000 1965.6288 10456.8369 6898.9890 101.6995 -81466.6636 443.3125 0.0000 0.0000 24355.5748 -37244.6221 309.5138 -61600.1969 -37074.0961 310.6050 -605.8537 -589.1652 350010.8995 1.9212 1.4396 PRESSURE: 45749500 151.463 -129.463 92.384 -129.463 -169.411 415.139 92.384 415.139 -79.3146 GPRESSURE: 45749500 246.806 -130.431 178.811 -9.93153 -271.776 427.573 168.773 193.36 -2.75815 PRESSAVG: 45749500 68.2086 32.7726 -35.2821 32.7726 3.92698 51.8549 -35.2821 51.8549 -2.63467 GPRESSAVG: 45749500 68.5324 32.4922 -36.1039 32.7775 3.70443 51.9626 -35.3743 53.015 -4.34413 TIMING: 45749500 CPU: 68374, 0.00973836/step Wall: 68374, 0.00973836/step, 11.498 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45749500 1888.8595 10306.8965 6910.8419 106.8561 -81459.1293 586.5955 0.0000 0.0000 24339.6748 -37319.4051 309.3118 -61659.0799 -37144.1059 310.0848 -32.4208 -9.2427 349849.6047 23.1670 22.6309 LDB: ============= START OF LOAD BALANCING ============== 68378.1 LDB: ============== END OF LOAD BALANCING =============== 68378.1 LDB: =============== DONE WITH MIGRATION ================ 68378.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68378.5 LDB: Largest compute 78 load 0.044136 is 13.4% of average load 0.329255 LDB: Average compute 0.012453 is 3.8% of average load 0.329255 LDB: TIME 68378.5 LOAD: AVG 0.329255 MAX 0.356765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68378.5 LOAD: AVG 0.329255 MAX 0.356765 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68378.5 LOAD: AVG 0.329255 MAX 0.34883 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68378.5 LDB: =============== DONE WITH MIGRATION ================ 68378.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45750000 WRITING COORDINATES TO RESTART FILE AT STEP 45750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45750000 127.129 66.5974 -104.595 66.5974 11.2466 -56.0145 -104.595 -56.0145 209.298 GPRESSURE: 45750000 82.3023 66.0183 -121.084 41.1588 -25.7651 26.4953 -103.554 33.8228 229.611 PRESSAVG: 45750000 -22.6367 -33.9909 15.3966 -33.9909 18.6013 -34.5955 15.3966 -34.5955 -5.15072 GPRESSAVG: 45750000 -21.1892 -34.3755 15.1094 -35.3364 19.2599 -34.8635 15.2979 -35.3858 -4.14825 TIMING: 45750000 CPU: 68378.8, 0.00974755/step Wall: 68378.8, 0.00974755/step, 11.5075 hours remaining, 3951.605469 MB of memory 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 1880.1987 10579.6082 6850.8186 95.3923 -81873.2968 826.3413 0.0000 0.0000 24593.4817 -37047.4560 312.5372 -61640.9376 -36869.8764 311.0985 115.8914 95.3826 350360.8233 -3.0621 -2.0258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45750000 PRESSURE: 45750500 54.4262 472.748 -59.9095 472.748 140.464 -270.031 -59.9095 -270.031 13.1613 GPRESSURE: 45750500 34.1304 226.9 5.62111 365.016 167.165 -156.51 -60.1277 -110.517 50.3054 PRESSAVG: 45750500 15.941 37.6108 -72.2096 37.6108 25.1625 -71.5448 -72.2096 -71.5448 -9.00696 GPRESSAVG: 45750500 13.5129 40.4787 -71.4051 40.9096 25.7167 -73.0203 -72.6633 -67.4198 -9.19022 TIMING: 45750500 CPU: 68383.7, 0.00973818/step Wall: 68383.7, 0.00973818/step, 11.4951 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45750500 1895.8717 10422.4527 6853.1115 95.0827 -81567.5726 678.3998 0.0000 0.0000 24572.5348 -37050.1196 312.2710 -61622.6544 -36865.1860 311.8196 69.3503 83.8668 350699.3091 10.6988 10.0131 PRESSURE: 45751000 -268.474 64.0797 115.636 64.0797 -358.387 236.533 115.636 236.533 118.821 GPRESSURE: 45751000 -290.582 112.566 128.483 -58.9575 -189.493 256.941 222.064 221.653 74.1561 PRESSAVG: 45751000 -9.22211 20.4254 -3.27586 20.4254 -5.6103 -34.2417 -3.27586 -34.2417 -16.0673 GPRESSAVG: 45751000 -11.1277 19.8882 -3.97238 18.5217 -4.92002 -34.0454 -3.21737 -35.7693 -15.9079 TIMING: 45751000 CPU: 68388.6, 0.0097256/step Wall: 68388.6, 0.0097256/step, 11.4789 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45751000 1895.3760 10377.9110 6893.7532 98.8333 -81490.2521 492.6537 0.0000 0.0000 24490.8314 -37240.8934 311.2327 -61731.7248 -37051.1695 310.8730 -169.3466 -135.3063 348818.2947 -10.2999 -10.6519 LDB: ============= START OF LOAD BALANCING ============== 68393.7 LDB: ============== END OF LOAD BALANCING =============== 68393.7 LDB: =============== DONE WITH MIGRATION ================ 68393.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68394.1 LDB: Largest compute 100 load 0.044479 is 13.5% of average load 0.329234 LDB: Average compute 0.012462 is 3.8% of average load 0.329234 LDB: TIME 68394.1 LOAD: AVG 0.329234 MAX 0.358999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68394.1 LOAD: AVG 0.329234 MAX 0.358999 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68394.1 LOAD: AVG 0.329234 MAX 0.348294 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68394.1 LDB: =============== DONE WITH MIGRATION ================ 68394.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45751500 564.555 -43.2675 -39.2736 -43.2675 431.498 8.42441 -39.2736 8.42441 -151.051 GPRESSURE: 45751500 573.569 -80.4317 -82.6918 -144.171 383.133 34.4968 -20.4748 -139.531 -63.3601 PRESSAVG: 45751500 30.6814 46.395 -29.8225 46.395 -26.1793 -24.4785 -29.8225 -24.4785 -18.4527 GPRESSAVG: 45751500 34.1056 46.4577 -29.402 47.2524 -26.1627 -24.6489 -30.2945 -25.5655 -17.7439 TIMING: 45751500 CPU: 68393.4, 0.00972814/step Wall: 68393.4, 0.00972814/step, 11.4806 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45751500 1881.4877 10473.1521 6894.6486 91.0899 -81749.4425 759.4576 0.0000 0.0000 24593.1242 -37056.4824 312.5326 -61649.6066 -36869.4379 311.0951 281.6674 297.7807 349652.7251 -4.6502 -3.2670 PRESSURE: 45752000 -207.402 212.362 -66.2761 212.362 39.8076 -91.8331 -66.2761 -91.8331 -361.802 GPRESSURE: 45752000 -108.098 223.09 -139.38 269.538 -129.032 -78.5762 -183.117 -112.474 -292.218 PRESSAVG: 45752000 38.9381 68.4088 26.927 68.4088 -26.6422 15.7057 26.927 15.7057 -13.304 GPRESSAVG: 45752000 39.7181 66.98 27.6754 69.5116 -26.2467 16.7477 25.1884 16.0036 -13.2407 TIMING: 45752000 CPU: 68398.3, 0.00965647/step Wall: 68398.3, 0.00965647/step, 11.3946 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45752000 1905.6020 10326.9989 6862.2860 94.6260 -81389.8158 533.2318 0.0000 0.0000 24311.6464 -37355.4248 308.9556 -61667.0712 -37170.6589 309.4087 -176.4654 -176.4495 350295.0731 -0.3361 0.0769 PRESSURE: 45752500 -17.529 25.634 -51.9749 25.634 -473.196 -149.029 -51.9749 -149.029 -673.995 GPRESSURE: 45752500 -88.604 8.8485 -22.7999 269.139 -416.123 -126.415 -64.1174 -262.063 -662.025 PRESSAVG: 45752500 30.3849 69.0012 -28.6275 69.0012 -65.7106 5.3243 -28.6275 5.3243 -18.4546 GPRESSAVG: 45752500 29.4977 69.0429 -29.0419 67.6338 -67.0099 4.40785 -26.2459 6.38685 -17.598 TIMING: 45752500 CPU: 68403.1, 0.00963137/step Wall: 68403.1, 0.00963137/step, 11.3637 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45752500 1912.2719 10460.8617 6824.7854 88.2895 -81517.0748 621.2553 0.0000 0.0000 24357.2266 -37252.3844 309.5348 -61609.6110 -37064.4753 309.2166 -388.2402 -388.9174 351389.7149 -17.9268 -18.3701 LDB: ============= START OF LOAD BALANCING ============== 68409.2 LDB: ============== END OF LOAD BALANCING =============== 68409.2 LDB: =============== DONE WITH MIGRATION ================ 68409.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68409.6 LDB: Largest compute 140 load 0.042999 is 13.0% of average load 0.331048 LDB: Average compute 0.012514 is 3.8% of average load 0.331048 LDB: TIME 68409.6 LOAD: AVG 0.331048 MAX 0.369748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68409.6 LOAD: AVG 0.331048 MAX 0.369748 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68409.6 LOAD: AVG 0.331048 MAX 0.349874 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68409.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68409.6 PRESSURE: 45753000 -306.095 -104.223 -74.8896 -104.223 -150.077 -97.6946 -74.8896 -97.6946 18.511 GPRESSURE: 45753000 -170.224 -171.044 -224.401 -44.2586 -162.339 8.24818 -99.7804 -102.395 -55.2781 PRESSAVG: 45753000 -26.5311 51.2443 50.0799 51.2443 -29.8936 4.63757 50.0799 4.63757 20.1225 GPRESSAVG: 45753000 -28.2885 52.3866 48.1358 52.382 -29.3075 5.96151 50.6628 2.80296 20.3952 TIMING: 45753000 CPU: 68408, 0.00974382/step Wall: 68408, 0.00974382/step, 11.495 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45753000 1859.3797 10451.7284 6860.8251 92.1395 -81448.0480 430.7045 0.0000 0.0000 24518.4977 -37234.7730 311.5843 -61753.2707 -37055.8313 309.4953 -145.8869 -129.2801 349172.9816 -12.1007 -12.4003 PRESSURE: 45753500 -157.259 -94.5629 215.581 -94.5629 139.02 35.7994 215.581 35.7994 122.376 GPRESSURE: 45753500 -44.2779 -80.0258 324.935 15.9214 234.218 -179.191 121.711 102.961 -23.144 PRESSAVG: 45753500 -8.83197 72.5183 46.3283 72.5183 -36.9768 17.6406 46.3283 17.6406 6.92768 GPRESSAVG: 45753500 -8.88176 72.7587 47.0831 74.3276 -36.4977 17.7923 44.8958 16.1529 5.43393 TIMING: 45753500 CPU: 68412.8, 0.00970062/step Wall: 68412.8, 0.00970062/step, 11.4427 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45753500 1911.4718 10308.7588 6807.2746 78.1030 -81878.3258 767.4801 0.0000 0.0000 24632.5284 -37372.7092 313.0334 -62005.2376 -37190.1725 309.3999 34.7124 55.5986 349803.3159 -12.9604 -13.3152 PRESSURE: 45754000 41.5169 153.611 77.1438 153.611 348.854 26.4904 77.1438 26.4904 -237.16 GPRESSURE: 45754000 34.0836 155.689 -7.03011 27.8287 431.007 30.591 65.8551 173.036 -235.847 PRESSAVG: 45754000 -13.9692 95.8793 -9.14362 95.8793 -69.7045 78.3754 -9.14362 78.3754 1.47644 GPRESSAVG: 45754000 -14.8571 95.0995 -10.1652 97.0192 -69.6242 77.9782 -10.3892 79.8361 1.15464 TIMING: 45754000 CPU: 68417.7, 0.00972699/step Wall: 68417.7, 0.009727/step, 11.4725 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45754000 1938.7402 10501.8515 6888.5946 102.4418 -82021.4092 749.0753 0.0000 0.0000 24473.7985 -37366.9073 311.0162 -61840.7058 -37199.9623 308.5769 51.0703 76.4144 349934.6410 -27.3991 -27.7756 PRESSURE: 45754500 255.232 436.336 232.988 436.336 -238.812 180.117 232.988 180.117 79.3798 GPRESSURE: 45754500 203.957 279.397 85.7795 432.24 -104.325 166.999 376.38 141.064 20.4317 PRESSAVG: 45754500 -37.2357 28.0564 35.3399 28.0564 35.214 -47.0917 35.3399 -47.0917 7.31401 GPRESSAVG: 45754500 -35.9304 27.6291 34.7157 26.8744 34.6531 -49.2568 35.1947 -49.3652 6.5789 TIMING: 45754500 CPU: 68422.5, 0.00968538/step Wall: 68422.5, 0.00968538/step, 11.422 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45754500 1860.2339 10479.4515 6830.9806 88.4389 -81357.9098 487.4044 0.0000 0.0000 24414.2535 -37197.1470 310.2595 -61611.4005 -37010.7644 310.0642 31.9330 40.0213 348822.6843 1.7641 1.7672 LDB: ============= START OF LOAD BALANCING ============== 68424.7 LDB: ============== END OF LOAD BALANCING =============== 68424.7 LDB: =============== DONE WITH MIGRATION ================ 68424.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68425.1 LDB: Largest compute 107 load 0.045753 is 13.9% of average load 0.329814 LDB: Average compute 0.012485 is 3.8% of average load 0.329814 LDB: TIME 68425.1 LOAD: AVG 0.329814 MAX 0.355148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68425.1 LOAD: AVG 0.329814 MAX 0.355148 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68425.1 LOAD: AVG 0.329814 MAX 0.349284 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68425.1 LDB: =============== DONE WITH MIGRATION ================ 68425.1 Info: useSync: 1 useProxySync: 0 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 170.59 70.8829 594.703 70.8829 -101.623 -151.863 594.703 -151.863 278.506 GPRESSURE: 45755000 315.546 86.8751 579.087 219.156 28.8066 -42.7341 272.405 -215.886 115.49 PRESSAVG: 45755000 -24.3245 7.0075 39.5986 7.0075 -2.67675 17.4749 39.5986 17.4749 1.32447 GPRESSAVG: 45755000 -23.8085 7.49357 41.8425 8.04461 -3.88276 17.5457 38.5822 17.7219 1.1585 TIMING: 45755000 CPU: 68427.4, 0.00983838/step Wall: 68427.4, 0.00983838/step, 11.6011 hours remaining, 3951.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45755000 1874.4186 10435.8095 6821.7200 81.1361 -81526.3323 716.2182 0.0000 0.0000 24459.0009 -37138.0289 310.8282 -61597.0298 -36962.1863 310.5602 115.8246 153.2811 349802.7187 -8.5589 -8.8443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45755000 PRESSURE: 45755500 -161.739 262.678 530.628 262.678 -306.583 175.352 530.628 175.352 102.445 GPRESSURE: 45755500 -278.673 -0.855766 517.88 -50.0979 -186.379 113.769 471.817 -108.191 149.742 PRESSAVG: 45755500 -11.8119 -20.2647 -11.4003 -20.2647 -11.951 23.0984 -11.4003 23.0984 -18.6613 GPRESSAVG: 45755500 -12.4296 -19.7092 -11.2397 -21.3582 -12.0646 23.4536 -10.9551 22.4748 -18.9127 TIMING: 45755500 CPU: 68432.3, 0.00966644/step Wall: 68432.3, 0.00966644/step, 11.397 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45755500 1922.2920 10468.5630 6837.8703 91.4225 -81651.3328 803.9108 0.0000 0.0000 24204.6439 -37322.6304 307.5958 -61527.2743 -37145.2878 309.8012 -121.9590 -105.1033 350318.5481 -14.1414 -14.4690 PRESSURE: 45756000 457.65 -213.36 -326.607 -213.36 53.3261 251.577 -326.607 251.577 332.187 GPRESSURE: 45756000 301.524 -185.378 -267.564 -391.308 203.03 157.783 -257.405 352.147 378.567 PRESSAVG: 45756000 6.32226 -25.4537 -62.2935 -25.4537 17.4735 -53.4419 -62.2935 -53.4419 16.3884 GPRESSAVG: 45756000 5.21075 -25.9548 -59.8623 -23.31 16.2285 -53.1189 -61.2339 -51.0898 15.9814 TIMING: 45756000 CPU: 68437.1, 0.00974851/step Wall: 68437.1, 0.00974851/step, 11.4924 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45756000 1889.5269 10439.5014 6892.6844 77.1473 -81677.5432 852.1681 0.0000 0.0000 24303.6364 -37222.8786 308.8538 -61526.5150 -37046.2934 309.7063 281.0543 294.3738 348939.4425 13.3947 12.4735 LDB: ============= START OF LOAD BALANCING ============== 68440.3 LDB: ============== END OF LOAD BALANCING =============== 68440.3 LDB: =============== DONE WITH MIGRATION ================ 68440.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68440.7 LDB: Largest compute 2528 load 0.042665 is 12.9% of average load 0.330626 LDB: Average compute 0.012508 is 3.8% of average load 0.330626 LDB: TIME 68440.7 LOAD: AVG 0.330626 MAX 0.3571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68440.7 LOAD: AVG 0.330626 MAX 0.3571 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68440.7 LOAD: AVG 0.330626 MAX 0.34959 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68440.7 LDB: =============== DONE WITH MIGRATION ================ 68440.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45756500 -265.313 -527.493 -97.7234 -527.493 68.7234 40.5476 -97.7234 40.5476 -2.11648 GPRESSURE: 45756500 -195.226 -371.056 -204.835 -443.658 142.344 187.08 -136.558 -54.4076 -62.1769 PRESSAVG: 45756500 -6.91066 19.6316 -44.9495 19.6316 -29.8106 39.3065 -44.9495 39.3065 14.7046 GPRESSAVG: 45756500 -9.45265 19.8863 -45.5184 19.95 -31.8181 37.8191 -43.648 36.8617 14.13 TIMING: 45756500 CPU: 68442, 0.009765/step Wall: 68442, 0.009765/step, 11.5105 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45756500 1851.3403 10446.1285 6869.1547 81.6771 -81480.3160 634.7829 0.0000 0.0000 24227.7546 -37369.4779 307.8895 -61597.2325 -37189.1772 308.7700 -66.2353 -38.3530 349953.9221 -7.3389 -9.0469 PRESSURE: 45757000 302.461 56.7028 81.494 56.7028 -188.834 176.006 81.494 176.006 -122.462 GPRESSURE: 45757000 298.12 67.3581 -19.8969 -25.1664 -172.786 249.238 -21.4573 286.178 -115.353 PRESSAVG: 45757000 35.6699 8.50496 24.5873 8.50496 -74.2553 2.77404 24.5873 2.77404 -37.7045 GPRESSAVG: 45757000 35.9455 11.0534 26.5198 7.48068 -73.1457 3.3654 24.7692 3.86307 -36.618 TIMING: 45757000 CPU: 68446.9, 0.00980913/step Wall: 68446.9, 0.00980913/step, 11.5612 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45757000 1922.1538 10441.4298 6867.4056 94.7424 -81240.2931 443.6058 0.0000 0.0000 24360.9138 -37110.0420 309.5817 -61470.9558 -36927.0204 309.4864 -2.9449 3.3270 349869.3798 -25.4300 -24.6061 PRESSURE: 45757500 -31.2453 -150.591 138.956 -150.591 113.49 -108.619 138.956 -108.619 124.531 GPRESSURE: 45757500 -1.97378 -48.9562 -88.2955 -250.599 221.531 -147.15 186.092 -123.042 40.9638 PRESSAVG: 45757500 11.14 27.7227 -64.958 27.7227 6.63389 -44.9653 -64.958 -44.9653 -7.63186 GPRESSAVG: 45757500 10.2761 27.1309 -67.0429 27.8806 8.19636 -44.7239 -65.5434 -44.0655 -8.41024 TIMING: 45757500 CPU: 68451.8, 0.00973423/step Wall: 68451.8, 0.00973422/step, 11.4715 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45757500 1926.8972 10470.6433 6899.3099 95.0558 -81615.6986 638.7606 0.0000 0.0000 24425.9098 -37159.1221 310.4076 -61585.0319 -36982.3510 309.8182 68.9255 86.8405 348728.6935 3.3807 3.3541 LDB: ============= START OF LOAD BALANCING ============== 68455.9 LDB: ============== END OF LOAD BALANCING =============== 68455.9 LDB: =============== DONE WITH MIGRATION ================ 68455.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68456.3 LDB: Largest compute 95 load 0.041705 is 12.5% of average load 0.332366 LDB: Average compute 0.012483 is 3.8% of average load 0.332366 LDB: TIME 68456.3 LOAD: AVG 0.332366 MAX 0.359122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68456.3 LOAD: AVG 0.332366 MAX 0.359122 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68456.3 LOAD: AVG 0.332366 MAX 0.351372 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68456.3 LDB: =============== DONE WITH MIGRATION ================ 68456.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45758000 -413.306 -44.7015 -258.851 -44.7015 -95.9624 -211.809 -258.851 -211.809 297.274 GPRESSURE: 45758000 -380.039 -90.6293 -332.893 -149.123 -28.2977 -120.636 -242.037 -354.048 274.363 PRESSAVG: 45758000 -7.80744 -9.89044 11.6744 -9.89044 9.95542 4.85068 11.6744 4.85068 -8.32099 GPRESSAVG: 45758000 -8.10729 -11.18 13.0698 -10.682 9.43589 4.89138 13.5358 5.85537 -9.18436 TIMING: 45758000 CPU: 68456.7, 0.00977693/step Wall: 68456.7, 0.00977693/step, 11.5205 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45758000 1854.3517 10475.8962 6909.8552 83.9003 -81599.7013 573.8268 0.0000 0.0000 24348.8405 -37353.0306 309.4282 -61701.8711 -37172.8768 309.1058 -70.6648 -44.6578 348061.7702 -2.0577 -2.6186 PRESSURE: 45758500 -144.762 -19.5657 421.584 -19.5657 249.335 -121.93 421.584 -121.93 661.038 GPRESSURE: 45758500 -86.9392 -50.5976 342.665 8.04267 349.243 -164.11 242.691 -113.774 587.388 PRESSAVG: 45758500 1.33792 82.1851 15.2703 82.1851 -11.0099 11.8514 15.2703 11.8514 12.0052 GPRESSAVG: 45758500 1.46552 81.8484 16.7465 82.5322 -10.745 11.7282 12.7256 11.8886 13.0603 TIMING: 45758500 CPU: 68461.6, 0.00976598/step Wall: 68461.6, 0.00976598/step, 11.5062 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45758500 1846.1579 10522.5126 6903.9549 88.6981 -81427.8932 606.3084 0.0000 0.0000 24412.0797 -37048.1817 310.2319 -61460.2614 -36882.1211 309.8252 255.2037 283.2304 348327.4295 0.7777 1.2603 PRESSURE: 45759000 74.6356 40.1821 265.933 40.1821 -201.803 -203.584 265.933 -203.584 -35.4337 GPRESSURE: 45759000 -121.908 -4.36545 236.676 -31.3881 -107.219 1.70735 228.565 -158.767 85.0001 PRESSAVG: 45759000 55.7855 99.0059 10.0032 99.0059 -43.738 -5.98283 10.0032 -5.98283 8.25244 GPRESSAVG: 45759000 55.8175 97.919 9.65296 99.6656 -44.1205 -6.48292 12.6519 -8.03904 7.94676 TIMING: 45759000 CPU: 68466.4, 0.0096885/step Wall: 68466.4, 0.0096885/step, 11.4136 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45759000 1882.9408 10451.7191 6878.0615 81.3016 -81288.1367 545.6469 0.0000 0.0000 24289.0585 -37159.4083 308.6685 -61448.4668 -36975.7228 310.2724 -54.2005 -48.0425 349880.9466 6.7666 6.5479 LDB: ============= START OF LOAD BALANCING ============== 68471.5 LDB: ============== END OF LOAD BALANCING =============== 68471.5 LDB: =============== DONE WITH MIGRATION ================ 68471.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68471.9 LDB: Largest compute 2464 load 0.044136 is 13.3% of average load 0.331675 LDB: Average compute 0.012490 is 3.8% of average load 0.331675 LDB: TIME 68471.9 LOAD: AVG 0.331675 MAX 0.360216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68471.9 LOAD: AVG 0.331675 MAX 0.360216 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68471.9 LOAD: AVG 0.331675 MAX 0.351247 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68471.9 LDB: =============== DONE WITH MIGRATION ================ 68471.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45759500 -203.476 -114.885 29.9108 -114.885 -302.989 162.567 29.9108 162.567 50.8078 GPRESSURE: 45759500 -195.047 3.64204 131.89 6.2953 -253.521 98.1043 24.9748 182.445 44.479 PRESSAVG: 45759500 15.9387 25.1497 -5.46243 25.1497 1.34933 20.5563 -5.46243 20.5563 24.0593 GPRESSAVG: 45759500 16.5828 24.0109 -4.62065 23.6557 0.449456 20.2757 -6.21316 20.6205 22.9034 TIMING: 45759500 CPU: 68471.3, 0.00974127/step Wall: 68471.3, 0.00974127/step, 11.4744 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45759500 1974.4412 10476.2380 6876.8783 96.7773 -81537.6100 511.5455 0.0000 0.0000 24490.6595 -37111.0701 311.2305 -61601.7296 -36939.0828 309.4584 -151.8858 -134.6964 348811.3396 13.7824 13.3119 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 -120.604 235.897 324.824 235.897 -435.395 -64.5916 324.824 -64.5916 251.901 GPRESSURE: 45760000 -126.333 324.425 244.19 312.714 -438.915 -109.462 344.863 21.6073 359.109 PRESSAVG: 45760000 -11.7502 -50.1262 -16.2935 -50.1262 62.4673 -28.0815 -16.2935 -28.0815 -10.4375 GPRESSAVG: 45760000 -13.8477 -52.1145 -15.5129 -49.2661 62.3813 -28.8391 -14.8849 -27.091 -8.51308 TIMING: 45760000 CPU: 68476.1, 0.00972323/step Wall: 68476.1, 0.00972323/step, 11.4518 hours remaining, 3951.605469 MB of memory 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 1863.2078 10416.2274 6863.5318 88.4513 -81452.5336 530.3002 0.0000 0.0000 24254.0185 -37436.7966 308.2232 -61690.8151 -37260.0113 309.0786 -101.3662 -68.7131 349629.7427 13.4266 13.3402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45760000 PRESSURE: 45760500 34.1526 -249.948 203.585 -249.948 246.581 60.0531 203.585 60.0531 564.915 GPRESSURE: 45760500 49.2752 -132.654 258.099 -233.042 387.045 51.6118 194.06 188.191 478.48 PRESSAVG: 45760500 -7.76938 69.7703 31.0429 69.7703 -3.08051 -21.8311 31.0429 -21.8311 -0.796945 GPRESSAVG: 45760500 -7.82656 68.6358 32.4948 69.8276 -0.676328 -22.2675 28.284 -19.6799 -0.76777 TIMING: 45760500 CPU: 68481, 0.0097225/step Wall: 68481, 0.00972249/step, 11.4496 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45760500 1934.2306 10513.6392 6861.2950 83.4826 -81823.5863 689.2553 0.0000 0.0000 24330.1920 -37411.4917 309.1912 -61741.6837 -37231.5130 308.9449 281.8830 304.9332 349087.2220 -3.8823 -3.0902 LDB: ============= START OF LOAD BALANCING ============== 68487.1 LDB: ============== END OF LOAD BALANCING =============== 68487.1 LDB: =============== DONE WITH MIGRATION ================ 68487.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68487.5 LDB: Largest compute 2515 load 0.044317 is 13.5% of average load 0.329258 LDB: Average compute 0.012433 is 3.8% of average load 0.329258 LDB: TIME 68487.5 LOAD: AVG 0.329258 MAX 0.35859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68487.5 LOAD: AVG 0.329258 MAX 0.35859 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68487.5 LOAD: AVG 0.329258 MAX 0.348535 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68487.5 LDB: =============== DONE WITH MIGRATION ================ 68487.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45761000 550.229 83.2649 282.108 83.2649 142.952 31.5518 282.108 31.5518 -91.017 GPRESSURE: 45761000 576.596 36.9698 248.623 18.6094 219.247 -175.27 309.743 -128.931 -75.3983 PRESSAVG: 45761000 25.9493 -9.49651 -1.37019 -9.49651 -68.159 -58.5273 -1.37019 -58.5273 29.8071 GPRESSAVG: 45761000 27.3895 -8.21321 -2.06848 -12.195 -68.7561 -60.0388 1.05242 -57.8582 31.5132 TIMING: 45761000 CPU: 68485.9, 0.00972902/step Wall: 68485.9, 0.00972902/step, 11.4559 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45761000 1911.6022 10494.1030 6898.3265 83.4897 -81551.7988 803.1937 0.0000 0.0000 24205.1996 -37155.8841 307.6028 -61361.0838 -36980.1365 309.0306 200.7215 240.1485 350677.1214 -4.1342 -3.2845 PRESSURE: 45761500 923.79 388.395 -65.6261 388.395 85.538 -136.37 -65.6261 -136.37 193.971 GPRESSURE: 45761500 807.348 301.891 -73.7025 394.915 199.621 -168.198 -47.4114 -199.379 232.42 PRESSAVG: 45761500 0.490637 41.2178 -0.738107 41.2178 28.2514 -7.18223 -0.738107 -7.18223 0.399928 GPRESSAVG: 45761500 -0.291369 42.6401 0.191545 40.1902 27.5325 -4.8741 -0.372381 -6.33989 0.355246 TIMING: 45761500 CPU: 68490.7, 0.00965878/step Wall: 68490.7, 0.00965878/step, 11.3719 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45761500 1887.5553 10386.7343 6806.0977 88.2199 -81669.8447 833.1631 0.0000 0.0000 24586.8662 -37081.2081 312.4531 -61668.0743 -36905.8408 310.0701 401.0997 413.1297 351313.7862 9.7140 9.1988 PRESSURE: 45762000 162.342 221.945 225.333 221.945 137.564 292.692 225.333 292.692 -362.359 GPRESSURE: 45762000 77.2155 26.5777 107.225 190.648 336.03 370.009 372.821 157.885 -400.999 PRESSAVG: 45762000 -41.214 53.1017 -34.0164 53.1017 73.9374 2.22038 -34.0164 2.22038 0.497371 GPRESSAVG: 45762000 -40.2119 52.2913 -34.5792 51.6498 72.907 3.32264 -33.3721 2.66686 0.622757 TIMING: 45762000 CPU: 68495.6, 0.00974063/step Wall: 68495.6, 0.00974063/step, 11.4669 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45762000 1910.0072 10512.7620 6843.6967 98.1261 -81459.0776 572.5475 0.0000 0.0000 24278.7732 -37243.1649 308.5378 -61521.9381 -37069.6426 309.8475 -20.8177 4.0819 349736.2378 11.0736 11.1060 PRESSURE: 45762500 -47.2429 -287.804 -219.833 -287.804 -238.05 292.399 -219.833 292.399 -64.2021 GPRESSURE: 45762500 -4.87247 -165.559 -94.0747 -183.1 -226.047 195.618 -213.864 398.789 -61.0528 PRESSAVG: 45762500 -55.1261 74.5042 -51.242 74.5042 72.9768 -22.8302 -51.242 -22.8302 11.8751 GPRESSAVG: 45762500 -54.6085 74.2561 -51.1355 73.5572 72.8805 -23.8647 -48.4526 -24.8729 11.5017 TIMING: 45762500 CPU: 68500.4, 0.00971047/step Wall: 68500.4, 0.00971047/step, 11.43 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45762500 1927.1784 10506.5204 6868.4666 80.2600 -81607.8873 733.3536 0.0000 0.0000 24103.8119 -37388.2963 306.3144 -61492.1082 -37214.3066 308.5943 -116.4982 -97.3241 350501.4352 9.9086 9.9246 LDB: ============= START OF LOAD BALANCING ============== 68502.6 LDB: ============== END OF LOAD BALANCING =============== 68502.6 LDB: =============== DONE WITH MIGRATION ================ 68502.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68503 LDB: Largest compute 2464 load 0.044298 is 13.4% of average load 0.330233 LDB: Average compute 0.012448 is 3.8% of average load 0.330233 LDB: TIME 68503 LOAD: AVG 0.330233 MAX 0.35903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68503 LOAD: AVG 0.330233 MAX 0.35903 PROXIES: TOTAL 1077 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68503 LOAD: AVG 0.330233 MAX 0.349615 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68503 LDB: =============== DONE WITH MIGRATION ================ 68503 Info: useSync: 1 useProxySync: 0 PRESSURE: 45763000 277.361 223.012 -242.218 223.012 167.252 -30.2473 -242.218 -30.2473 349.298 GPRESSURE: 45763000 277.661 196.256 -188.138 182.028 231.142 -42.7314 -194.907 72.8175 290.81 PRESSAVG: 45763000 -26.127 42.0114 -64.0572 42.0114 17.6058 21.1324 -64.0572 21.1324 -16.0152 GPRESSAVG: 45763000 -24.3436 42.7443 -62.018 40.9903 19.1559 20.0947 -62.5804 20.8666 -18.0076 TIMING: 45763000 CPU: 68505.3, 0.00973287/step Wall: 68505.3, 0.00973287/step, 11.455 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45763000 1952.2893 10536.7499 6880.8013 95.8547 -81858.0862 789.2564 0.0000 0.0000 24407.5700 -37195.5646 310.1746 -61603.1347 -37014.1264 309.9273 264.6370 266.5375 348937.8855 -8.1788 -7.7318 PRESSURE: 45763500 -45.6811 94.4756 -367.457 94.4756 -290.651 336.072 -367.457 336.072 -280.165 GPRESSURE: 45763500 -144.225 94.2958 -307.716 24.9807 -280.514 307.905 -394.317 439.18 -161.436 PRESSAVG: 45763500 -92.2476 51.2784 -43.4128 51.2784 76.5871 27.8545 -43.4128 27.8545 5.18997 GPRESSAVG: 45763500 -92.8114 51.2465 -45.8856 52.196 75.9621 28.5822 -46.8604 27.8451 5.67282 TIMING: 45763500 CPU: 68510.2, 0.00974219/step Wall: 68510.2, 0.00974219/step, 11.4647 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45763500 1868.7577 10346.6045 6788.0303 94.4338 -81491.6516 643.5673 0.0000 0.0000 24350.9963 -37399.2617 309.4556 -61750.2579 -37215.8092 309.4303 -205.4992 -195.3917 350442.7282 -3.4902 -3.7255 PRESSURE: 45764000 480.408 121.635 -66.1598 121.635 218.685 391.495 -66.1598 391.495 661.67 GPRESSURE: 45764000 498.445 117.516 -221.175 -71.6216 372.074 277.365 -23.5991 285.344 630.092 PRESSAVG: 45764000 -18.0012 67.0357 -35.6626 67.0357 43.7827 6.20971 -35.6626 6.20971 -12.1082 GPRESSAVG: 45764000 -17.9496 66.4905 -36.7415 67.3413 43.0819 4.52254 -32.679 6.05473 -13.2006 TIMING: 45764000 CPU: 68515, 0.00973157/step Wall: 68515, 0.00973157/step, 11.4508 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45764000 1866.3131 10391.6366 6829.4879 84.0707 -81656.7418 882.7293 0.0000 0.0000 24241.6610 -37360.8432 308.0662 -61602.5042 -37176.1245 309.2032 453.5876 500.2035 350276.8652 4.5578 3.9772 LDB: ============= START OF LOAD BALANCING ============== 68518.2 LDB: ============== END OF LOAD BALANCING =============== 68518.2 LDB: =============== DONE WITH MIGRATION ================ 68518.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68518.6 LDB: Largest compute 2464 load 0.047093 is 14.3% of average load 0.330115 LDB: Average compute 0.012461 is 3.8% of average load 0.330115 LDB: TIME 68518.6 LOAD: AVG 0.330115 MAX 0.358333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68518.6 LOAD: AVG 0.330115 MAX 0.358333 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68518.6 LOAD: AVG 0.330115 MAX 0.348534 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68518.6 LDB: =============== DONE WITH MIGRATION ================ 68518.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45764500 215.316 -245.337 -226.987 -245.337 1182.58 209.755 -226.987 209.755 785.237 GPRESSURE: 45764500 266.784 -424.509 -181.542 -368.844 1137.67 251.096 -331.911 267.005 853.89 PRESSAVG: 45764500 -33.0894 36.5735 -27.1362 36.5735 -9.93892 3.57479 -27.1362 3.57479 -8.03056 GPRESSAVG: 45764500 -32.9664 35.4823 -25.549 36.7143 -9.94506 4.68499 -27.9102 3.18684 -6.46009 TIMING: 45764500 CPU: 68519.9, 0.00976141/step Wall: 68519.9, 0.00976141/step, 11.4846 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45764500 1924.0345 10477.3802 6879.0279 92.9884 -81737.0547 799.7696 0.0000 0.0000 24428.1131 -37135.7409 310.4356 -61563.8541 -36952.9050 309.5573 727.7111 752.7807 350971.4461 -17.0196 -16.4572 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 -164.179 49.3452 415.995 49.3452 82.0575 -303.68 415.995 -303.68 237.648 GPRESSURE: 45765000 -114.485 -46.2502 458.371 179.631 -2.14718 -380.71 361.361 -323.384 376.823 PRESSAVG: 45765000 -27.6251 -13.0302 -31.5813 -13.0302 50.7009 -49.0451 -31.5813 -49.0451 8.25747 GPRESSAVG: 45765000 -29.5224 -13.0203 -30.9901 -12.2882 51.213 -50.5056 -31.9204 -46.4476 8.08827 TIMING: 45765000 CPU: 68524.8, 0.0098334/step Wall: 68524.8, 0.0098334/step, 11.5679 hours remaining, 3951.605469 MB of memory 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 1874.9347 10512.9341 6880.4055 95.0913 -81254.8733 569.4342 0.0000 0.0000 24442.4621 -36879.6113 310.6180 -61322.0734 -36709.8310 310.4506 51.8421 86.7303 350137.0479 10.4444 9.9263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45765000 PRESSURE: 45765500 455.33 -97.9474 -94.851 -97.9474 245.148 -135.998 -94.851 -135.998 94.106 GPRESSURE: 45765500 420.43 -118.772 -54.9163 -200.581 357.207 5.66598 81.1298 91.7246 76.4031 PRESSAVG: 45765500 -0.140057 -33.4088 30.3997 -33.4088 0.259495 -65.0735 30.3997 -65.0735 -6.77363 GPRESSAVG: 45765500 -0.25566 -31.7133 28.9623 -34.8178 1.664 -63.6459 29.5645 -66.2776 -6.07058 TIMING: 45765500 CPU: 68529.7, 0.00973489/step Wall: 68529.7, 0.00973489/step, 11.4507 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45765500 1887.0749 10480.7582 6805.1371 83.0772 -81446.5051 777.0084 0.0000 0.0000 24341.2695 -37072.1797 309.3320 -61413.4492 -36901.2993 310.8987 264.8614 284.6801 350172.6113 -2.2181 -1.5541 LDB: ============= START OF LOAD BALANCING ============== 68533.8 LDB: ============== END OF LOAD BALANCING =============== 68533.8 LDB: =============== DONE WITH MIGRATION ================ 68533.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68534.2 LDB: Largest compute 2464 load 0.042265 is 12.9% of average load 0.328635 LDB: Average compute 0.012443 is 3.8% of average load 0.328635 LDB: TIME 68534.2 LOAD: AVG 0.328635 MAX 0.356016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68534.2 LOAD: AVG 0.328635 MAX 0.356016 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68534.2 LOAD: AVG 0.328635 MAX 0.348037 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68534.3 LDB: =============== DONE WITH MIGRATION ================ 68534.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45766000 986.248 41.8615 -347.744 41.8615 307.742 274.573 -347.744 274.573 159.351 GPRESSURE: 45766000 965.74 -158.568 -237.976 44.9071 346.414 128.697 -238.802 108.985 152.62 PRESSAVG: 45766000 -31.0714 -1.45203 46.7701 -1.45203 -20.0439 -47.4973 46.7701 -47.4973 5.55092 GPRESSAVG: 45766000 -31.5882 -0.955341 47.2825 -2.80577 -20.8981 -48.0269 43.8874 -50.4349 4.16333 TIMING: 45766000 CPU: 68534.6, 0.00978218/step Wall: 68534.6, 0.00978218/step, 11.5049 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45766000 1908.0085 10517.7529 6841.2463 90.3741 -81639.3779 905.4299 0.0000 0.0000 24549.0373 -36827.5290 311.9724 -61376.5663 -36651.4510 311.0307 484.4471 488.2580 350516.7910 -15.1881 -16.1077 PRESSURE: 45766500 205.79 -137.626 -90.465 -137.626 226.417 -270.684 -90.465 -270.684 262.772 GPRESSURE: 45766500 148.679 -43.4741 -119.903 -210.153 173.938 -155.234 53.337 -139.74 476.103 PRESSAVG: 45766500 -62.4409 24.1733 21.0589 24.1733 29.4375 -18.7454 21.0589 -18.7454 -8.97336 GPRESSAVG: 45766500 -62.341 25.4394 20.9001 24.7248 27.4446 -20.0103 19.9764 -18.9703 -7.47234 TIMING: 45766500 CPU: 68539.5, 0.00979977/step Wall: 68539.5, 0.00979977/step, 11.5243 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45766500 1900.7067 10463.1239 6804.6166 88.2995 -81357.7529 627.6417 0.0000 0.0000 24367.7239 -37105.6407 309.6682 -61473.3646 -36933.1739 311.4309 231.6596 266.2400 349605.1036 -13.9922 -14.1229 PRESSURE: 45767000 78.993 -368.502 65.8537 -368.502 -107.869 103.563 65.8537 103.563 257.874 GPRESSURE: 45767000 81.1542 -94.3856 151.356 -399.706 54.1201 -9.83288 146.918 42.869 83.1316 PRESSAVG: 45767000 -60.6727 49.1994 10.8448 49.1994 7.38958 32.232 10.8448 32.232 12.4698 GPRESSAVG: 45767000 -60.792 50.8209 10.8511 46.0041 7.62696 31.2699 11.2509 31.1557 11.2855 TIMING: 45767000 CPU: 68544.4, 0.00973291/step Wall: 68544.4, 0.00973291/step, 11.4443 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45767000 1917.9831 10401.2267 6842.4096 84.9077 -81537.1884 632.2114 0.0000 0.0000 24423.7399 -37234.7101 310.3801 -61658.4500 -37059.6186 310.4096 76.3327 72.8020 349026.2158 -13.6044 -13.9599 LDB: ============= START OF LOAD BALANCING ============== 68549.4 LDB: ============== END OF LOAD BALANCING =============== 68549.4 LDB: =============== DONE WITH MIGRATION ================ 68549.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68549.8 LDB: Largest compute 2527 load 0.043153 is 13.1% of average load 0.329819 LDB: Average compute 0.012461 is 3.8% of average load 0.329819 LDB: TIME 68549.8 LOAD: AVG 0.329819 MAX 0.357157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68549.8 LOAD: AVG 0.329819 MAX 0.357157 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68549.8 LOAD: AVG 0.329819 MAX 0.348992 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68549.8 LDB: =============== DONE WITH MIGRATION ================ 68549.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45767500 -231.777 43.619 14.4304 43.619 -200.778 -149.887 14.4304 -149.887 -272.591 GPRESSURE: 45767500 -262.189 -12.8746 131.98 146.979 -127.345 -117.499 -124.969 -41.0309 -251.331 PRESSAVG: 45767500 -93.4291 -24.2721 31.4002 -24.2721 85.4609 -29.4268 31.4002 -29.4268 -20.7922 GPRESSAVG: 45767500 -92.8901 -25.6908 31.5026 -20.925 85.5199 -29.0645 31.4714 -28.527 -22.227 TIMING: 45767500 CPU: 68549.2, 0.00971849/step Wall: 68549.2, 0.00971849/step, 11.426 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45767500 1952.1687 10399.1177 6827.3096 97.9842 -81608.7802 579.6748 0.0000 0.0000 24349.3188 -37403.2064 309.4343 -61752.5252 -37225.2698 310.2750 -235.0488 -213.6218 350313.9209 -9.5868 -9.8657 PRESSURE: 45768000 47.4826 -422.947 -517.429 -422.947 -398.872 -215.836 -517.429 -215.836 287.291 GPRESSURE: 45768000 120.302 -352.293 -424.788 -323.341 -388.861 -272.955 -400.732 1.09705 243.152 PRESSAVG: 45768000 -13.5923 -7.4125 23.416 -7.4125 31.9346 1.45959 23.416 1.45959 -2.31301 GPRESSAVG: 45768000 -13.191 -6.41809 23.2097 -7.4893 31.6424 3.421 23.5769 0.254066 -0.897565 TIMING: 45768000 CPU: 68554.1, 0.00969823/step Wall: 68554.1, 0.00969823/step, 11.4008 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45768000 1939.0695 10427.3061 6823.2400 81.1424 -81738.0214 751.3257 0.0000 0.0000 24400.6530 -37315.2846 310.0867 -61715.9376 -37139.8671 309.3041 -21.3663 -8.4690 350015.7480 5.3431 5.8513 PRESSURE: 45768500 -161.176 -5.79875 69.6188 -5.79875 -54.0722 -290.542 69.6188 -290.542 -328.219 GPRESSURE: 45768500 -266.093 -99.8461 59.801 32.7139 -37.8385 -235.644 -0.657324 -211.411 -167.818 PRESSAVG: 45768500 -42.5817 11.6336 17.0948 11.6336 11.5322 -32.1195 17.0948 -32.1195 -4.20435 GPRESSAVG: 45768500 -43.1951 12.3201 18.4228 12.1536 12.6487 -31.2243 17.4648 -32.808 -4.37306 TIMING: 45768500 CPU: 68558.9, 0.00971372/step Wall: 68558.9, 0.00971372/step, 11.4177 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45768500 1885.5224 10551.3834 6811.1340 81.5487 -81247.1925 439.1623 0.0000 0.0000 24357.3013 -37121.1403 309.5358 -61478.4416 -36947.1629 311.5163 -181.1556 -157.2498 350064.0247 -11.7513 -11.6398 LDB: ============= START OF LOAD BALANCING ============== 68565 LDB: ============== END OF LOAD BALANCING =============== 68565 LDB: =============== DONE WITH MIGRATION ================ 68565 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68565.4 LDB: Largest compute 95 load 0.043005 is 13.0% of average load 0.329803 LDB: Average compute 0.012455 is 3.8% of average load 0.329803 LDB: TIME 68565.4 LOAD: AVG 0.329803 MAX 0.356188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68565.4 LOAD: AVG 0.329803 MAX 0.356188 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68565.4 LOAD: AVG 0.329803 MAX 0.349137 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68565.4 LDB: =============== DONE WITH MIGRATION ================ 68565.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45769000 -258.718 359.211 -299.016 359.211 -38.4044 399.883 -299.016 399.883 45.0614 GPRESSURE: 45769000 -261.362 301.764 -225.448 317.057 -47.9275 304.252 -449.712 476.277 37.3217 PRESSAVG: 45769000 -22.0921 42.2726 17.2596 42.2726 23.6887 8.13538 17.2596 8.13538 -0.16952 GPRESSAVG: 45769000 -21.8359 39.9855 17.123 42.2727 23.5638 8.28952 17.0278 10.7922 -1.18348 TIMING: 45769000 CPU: 68563.8, 0.00976117/step Wall: 68563.8, 0.00976117/step, 11.4721 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45769000 1959.2116 10513.2753 6839.7275 93.3336 -81539.4870 511.8889 0.0000 0.0000 24587.2189 -37034.8313 312.4576 -61622.0502 -36855.0671 311.1387 -84.0203 -90.6559 350340.8484 0.4757 0.1815 PRESSURE: 45769500 -180.616 -390.929 18.8625 -390.929 379.893 4.02782 18.8625 4.02782 -138.887 GPRESSURE: 45769500 -191.962 -260.778 17.091 -270.049 462.8 -42.1803 91.1391 115.976 -170.855 PRESSAVG: 45769500 -81.8227 38.4755 -22.3519 38.4755 95.6223 0.347163 -22.3519 0.347163 -14.7881 GPRESSAVG: 45769500 -82.038 38.9651 -21.1403 37.4454 96.9582 0.376699 -19.4358 0.211529 -15.8208 TIMING: 45769500 CPU: 68568.7, 0.00975654/step Wall: 68568.7, 0.00975654/step, 11.4653 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45769500 1943.5400 10545.1434 6825.6403 92.0423 -81483.0539 659.3627 0.0000 0.0000 24325.1613 -37092.1641 309.1273 -61417.3254 -36921.6014 311.0546 20.1297 33.3277 351294.8924 -0.3295 -0.3002 PRESSURE: 45770000 -539.104 -21.7646 -455.781 -21.7646 21.609 -33.9419 -455.781 -33.9419 -244.645 GPRESSURE: 45770000 -545.894 -123.777 -428.845 -82.7901 -11.6569 -25.0863 -352.942 -216.976 -204.162 PRESSAVG: 45770000 17.5049 -15.4562 -15.0845 -15.4562 -1.16503 25.454 -15.0845 25.454 21.053 GPRESSAVG: 45770000 14.8561 -13.6897 -14.9247 -14.037 0.254028 27.2589 -16.1633 24.9302 21.1722 TIMING: 45770000 CPU: 68573.5, 0.00970744/step Wall: 68573.5, 0.00970744/step, 11.4062 hours remaining, 3951.605469 MB of memory 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 1945.0433 10461.4634 6862.4331 88.0796 -81501.7505 675.4511 0.0000 0.0000 24364.2004 -37105.0796 309.6234 -61469.2800 -36929.8584 310.7554 -254.0466 -253.9043 351347.3733 12.4643 12.0941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45770000 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: 45770500 -135.246 75.8789 -155.87 75.8789 -15.3725 69.4284 -155.87 69.4284 -687.455 GPRESSURE: 45770500 -259.084 -23.5275 -141.14 -78.2428 -22.7515 -3.51184 -69.0778 152.993 -483.716 PRESSAVG: 45770500 -11.4723 7.09089 41.7812 7.09089 -42.8919 29.311 41.7812 29.311 3.75632 GPRESSAVG: 45770500 -9.89997 6.74143 41.622 7.63704 -42.8344 30.4505 40.6753 28.2587 3.19692 TIMING: 45770500 CPU: 68578.4, 0.00972773/step Wall: 68578.4, 0.00972773/step, 11.4287 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45770500 1926.6081 10384.9076 6840.7332 79.7298 -81595.6385 588.2488 0.0000 0.0000 24282.1434 -37493.2676 308.5806 -61775.4110 -37312.4852 309.9483 -279.3580 -255.1837 350091.3736 -16.8693 -16.5125 LDB: ============= START OF LOAD BALANCING ============== 68580.6 LDB: ============== END OF LOAD BALANCING =============== 68580.6 LDB: =============== DONE WITH MIGRATION ================ 68580.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68581 LDB: Largest compute 2823 load 0.042182 is 12.8% of average load 0.329237 LDB: Average compute 0.012480 is 3.8% of average load 0.329237 LDB: TIME 68581 LOAD: AVG 0.329237 MAX 0.357382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68581 LOAD: AVG 0.329237 MAX 0.357382 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68581 LOAD: AVG 0.329237 MAX 0.347868 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68581 LDB: =============== DONE WITH MIGRATION ================ 68581 Info: useSync: 1 useProxySync: 0 PRESSURE: 45771000 460.04 -380.368 199.54 -380.368 96.9228 241.521 199.54 241.521 -17.9324 GPRESSURE: 45771000 510.446 -205.148 365.485 -438.381 54.2726 277.194 326.528 14.5744 49.2076 PRESSAVG: 45771000 17.9948 8.21352 -4.54528 8.21352 -17.7674 -37.1617 -4.54528 -37.1617 21.0481 GPRESSAVG: 45771000 18.8244 8.79152 -4.41223 6.82943 -17.6395 -37.6229 -5.88904 -37.8097 20.9161 TIMING: 45771000 CPU: 68583.3, 0.00980522/step Wall: 68583.3, 0.00980522/step, 11.5184 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45771000 1923.1719 10479.1242 6832.1567 98.5533 -81620.8030 736.3356 0.0000 0.0000 24337.5806 -37213.8807 309.2851 -61551.4612 -37033.0262 309.2679 179.6769 204.6421 350556.5371 7.0918 7.3670 PRESSURE: 45771500 -334.318 84.1838 302.268 84.1838 21.2834 -10.2679 302.268 -10.2679 -872.39 GPRESSURE: 45771500 -249.166 54.563 229.208 -50.2154 -164.878 -5.69954 330.715 -81.9603 -662.121 PRESSAVG: 45771500 39.0834 2.18825 16.3705 2.18825 -66.2721 -25.8001 16.3705 -25.8001 -10.9063 GPRESSAVG: 45771500 37.6977 2.30381 16.4477 0.281932 -65.6787 -24.3156 15.5078 -25.8028 -9.56515 TIMING: 45771500 CPU: 68588.2, 0.00977729/step Wall: 68588.2, 0.00977729/step, 11.4842 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45771500 1943.3706 10336.6166 6865.4527 82.2108 -81412.3758 584.0828 0.0000 0.0000 24272.7471 -37327.8952 308.4612 -61600.6423 -37153.6165 309.6421 -395.1415 -358.7216 350846.1894 -12.6984 -12.5154 PRESSURE: 45772000 -314.532 -92.9876 6.55173 -92.9876 293.768 -14.2086 6.55174 -14.2086 421.882 GPRESSURE: 45772000 -192.786 40.9723 69.5678 50.6511 176.87 175.929 -152.709 -161.187 504.211 PRESSAVG: 45772000 -12.2411 46.4095 56.3319 46.4095 11.5532 -33.0218 56.3319 -33.0218 -7.66404 GPRESSAVG: 45772000 -13.1179 46.8543 55.4685 49.2731 12.7804 -32.2798 55.9075 -32.3374 -8.51174 TIMING: 45772000 CPU: 68593, 0.00970719/step Wall: 68593, 0.00970719/step, 11.4006 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45772000 1931.5160 10451.9079 6822.7871 93.9977 -81680.7753 794.9201 0.0000 0.0000 24380.3796 -37205.2669 309.8290 -61585.6465 -37030.6475 309.8510 133.7060 162.7652 349204.3476 -2.7840 -2.9497 LDB: ============= START OF LOAD BALANCING ============== 68596.2 LDB: ============== END OF LOAD BALANCING =============== 68596.2 LDB: =============== DONE WITH MIGRATION ================ 68596.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68596.6 LDB: Largest compute 95 load 0.041982 is 12.7% of average load 0.329977 LDB: Average compute 0.012448 is 3.8% of average load 0.329977 LDB: TIME 68596.6 LOAD: AVG 0.329977 MAX 0.357281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68596.6 LOAD: AVG 0.329977 MAX 0.357281 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68596.6 LOAD: AVG 0.329977 MAX 0.349028 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68596.6 LDB: =============== DONE WITH MIGRATION ================ 68596.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45772500 337.465 97.9175 48.9284 97.9175 -39.4034 -27.1762 48.9284 -27.1762 -150.156 GPRESSURE: 45772500 293.136 86.7228 65.6807 63.6265 -44.4012 130.307 91.4953 -104.161 -79.0659 PRESSAVG: 45772500 36.9399 41.6528 65.0327 41.6528 15.7102 -2.48052 65.0327 -2.48052 -18.3435 GPRESSAVG: 45772500 36.0253 39.626 65.1563 39.5769 15.9029 -3.10409 64.3619 -1.30262 -16.8681 TIMING: 45772500 CPU: 68597.9, 0.00975991/step Wall: 68597.9, 0.0097599/step, 11.4611 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45772500 1899.0383 10384.8021 6861.5345 88.0199 -81488.9479 616.0550 0.0000 0.0000 24475.1763 -37164.3218 311.0337 -61639.4980 -36969.2639 310.4743 49.3020 56.5562 349727.6517 11.4355 11.6867 PRESSURE: 45773000 -829.693 272.831 414.188 272.831 281.5 21.2912 414.188 21.2912 -46.43 GPRESSURE: 45773000 -642.995 191.986 389.758 279.806 342.434 -4.85573 257.701 77.4756 -198.799 PRESSAVG: 45773000 -6.61003 82.7857 66.4948 82.7857 -5.88461 15.1907 66.4948 15.1907 26.8484 GPRESSAVG: 45773000 -6.32778 81.338 67.4744 82.1429 -5.7644 15.1271 66.5444 15.8111 26.3537 TIMING: 45773000 CPU: 68602.8, 0.00980268/step Wall: 68602.8, 0.00980268/step, 11.51 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45773000 1909.8822 10488.6032 6828.9760 95.4107 -81264.0678 547.0709 0.0000 0.0000 24545.5819 -36848.5428 311.9284 -61394.1248 -36669.3715 310.8144 -198.2076 -166.4536 351524.0625 4.7846 4.7538 PRESSURE: 45773500 530.827 390.542 392.945 390.542 317.537 -201.454 392.945 -201.454 292.01 GPRESSURE: 45773500 631.944 347.323 287.203 514.611 291.188 -177.267 263.309 -143.378 308.968 PRESSAVG: 45773500 -14.9698 75.6673 66.0137 75.6673 -5.24892 60.4224 66.0137 60.4224 27.5164 GPRESSAVG: 45773500 -15.3567 75.9917 65.2039 77.861 -2.41619 59.6335 67.6838 59.6402 27.7392 TIMING: 45773500 CPU: 68607.7, 0.00983923/step Wall: 68607.7, 0.00983923/step, 11.5515 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45773500 1872.4570 10464.0536 6814.8998 76.5160 -81289.4510 640.8666 0.0000 0.0000 24349.5902 -37071.0679 309.4378 -61420.6580 -36892.5126 310.6014 380.1245 410.7000 350437.5087 2.4326 3.3221 LDB: ============= START OF LOAD BALANCING ============== 68611.9 LDB: ============== END OF LOAD BALANCING =============== 68611.9 LDB: =============== DONE WITH MIGRATION ================ 68611.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68612.3 LDB: Largest compute 2607 load 0.042509 is 12.9% of average load 0.330261 LDB: Average compute 0.012471 is 3.8% of average load 0.330261 LDB: TIME 68612.3 LOAD: AVG 0.330261 MAX 0.361939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68612.3 LOAD: AVG 0.330261 MAX 0.361939 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68612.3 LOAD: AVG 0.330261 MAX 0.34965 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68612.3 LDB: =============== DONE WITH MIGRATION ================ 68612.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45774000 -722.092 187.149 229.504 187.149 -536.533 30.8407 229.504 30.8407 109.116 GPRESSURE: 45774000 -681.847 93.1826 273.097 15.779 -392.396 94.5028 158.111 -171.591 24.3653 PRESSAVG: 45774000 30.7745 107.804 96.1728 107.804 -37.5284 -14.534 96.1728 -14.534 -3.57891 GPRESSAVG: 45774000 30.4019 107.17 95.7922 106.822 -34.6836 -14.9253 93.8816 -16.7907 -3.87289 TIMING: 45774000 CPU: 68612.6, 0.00979358/step Wall: 68612.6, 0.00979358/step, 11.4966 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45774000 1966.4497 10439.3717 6849.3373 83.5970 -81322.9536 391.2642 0.0000 0.0000 24465.7685 -37127.1652 310.9142 -61592.9337 -36945.5432 310.5758 -383.1697 -349.9591 350566.6801 -3.4443 -2.7182 PRESSURE: 45774500 -659.068 -26.9659 -12.0083 -26.9659 167.175 -6.34098 -12.0083 -6.34098 403.235 GPRESSURE: 45774500 -428.311 17.8937 31.3335 -62.6405 60.1167 52.9566 26.6974 81.5208 394.292 PRESSAVG: 45774500 70.0537 55.8786 6.35331 55.8786 -62.4109 -81.423 6.35331 -81.423 -8.2552 GPRESSAVG: 45774500 70.5922 54.7702 10.5843 56.8377 -62.9766 -82.9071 5.61537 -78.3127 -7.26244 TIMING: 45774500 CPU: 68617.5, 0.00975535/step Wall: 68617.5, 0.00975535/step, 11.4503 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45774500 1945.5777 10376.3733 6864.3514 87.6613 -81522.3087 722.6595 0.0000 0.0000 24420.1546 -37105.5309 310.3345 -61525.6855 -36930.5121 309.9936 -29.5527 8.6991 349127.9672 -0.2041 0.1177 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 -295.649 179.807 187.195 179.807 -98.929 166.212 187.195 166.212 -565.353 GPRESSURE: 45775000 -245.851 -4.9538 100.371 226.678 -208.256 35.3254 54.0158 206.992 -427.209 PRESSAVG: 45775000 -30.9623 37.2329 -9.35624 37.2329 60.4868 -31.9443 -9.35624 -31.9443 3.91313 GPRESSAVG: 45775000 -30.0189 36.2144 -9.15734 36.2067 61.516 -33.4427 -13.1517 -32.7572 3.73044 TIMING: 45775000 CPU: 68622.4, 0.00982279/step Wall: 68622.4, 0.00982279/step, 11.5281 hours remaining, 3951.605469 MB of memory 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 1937.7838 10384.2750 6870.1300 91.3311 -81555.9394 681.7000 0.0000 0.0000 24566.0880 -37024.6317 312.1890 -61590.7197 -36858.1517 310.4156 -319.9770 -293.7721 349401.6496 11.1459 11.7425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45775000 LDB: ============= START OF LOAD BALANCING ============== 68627.5 LDB: ============== END OF LOAD BALANCING =============== 68627.5 LDB: =============== DONE WITH MIGRATION ================ 68627.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68627.9 LDB: Largest compute 2527 load 0.044548 is 13.5% of average load 0.330522 LDB: Average compute 0.012525 is 3.8% of average load 0.330522 LDB: TIME 68627.9 LOAD: AVG 0.330522 MAX 0.350911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68627.9 LOAD: AVG 0.330522 MAX 0.350911 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68627.9 LOAD: AVG 0.330522 MAX 0.350173 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68627.9 LDB: =============== DONE WITH MIGRATION ================ 68627.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45775500 -336.202 -190.641 -18.4867 -190.641 -806.678 40.7192 -18.4867 40.7192 -154.527 GPRESSURE: 45775500 -242.442 -11.3629 -94.8348 -259.115 -922.087 -22.227 -141.831 20.5305 -88.8479 PRESSAVG: 45775500 -48.9894 69.2378 19.414 69.2378 39.0794 -63.6808 19.414 -63.6808 46.0159 GPRESSAVG: 45775500 -47.8876 70.3851 18.8974 71.1805 38.6577 -63.1785 20.3348 -65.5523 46.5307 TIMING: 45775500 CPU: 68627.3, 0.0097978/step Wall: 68627.3, 0.0097978/step, 11.4974 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45775500 1916.5043 10456.6441 6810.7989 92.9934 -81120.5241 325.5776 0.0000 0.0000 24487.7354 -37030.2704 311.1933 -61518.0058 -36849.5170 310.9575 -432.4692 -417.7925 349809.1347 12.0353 12.4336 PRESSURE: 45776000 285.752 -138.325 250.705 -138.325 107.89 131.266 250.705 131.266 205.273 GPRESSURE: 45776000 191.457 -223.986 400.518 -96.9398 189.276 243.19 163.862 116.355 247.109 PRESSAVG: 45776000 37.0881 13.5312 0.388918 13.5312 -14.1456 -14.968 0.388918 -14.968 10.985 GPRESSAVG: 45776000 35.6885 12.2595 -0.524469 13.5291 -12.8683 -14.1728 0.271044 -15.3181 12.4704 TIMING: 45776000 CPU: 68632.2, 0.00974274/step Wall: 68632.2, 0.00974274/step, 11.4315 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45776000 1947.4431 10478.3182 6832.2758 96.8631 -81641.2074 584.1740 0.0000 0.0000 24362.8427 -37339.2905 309.6062 -61702.1331 -37153.5282 310.3432 199.6380 209.2805 347694.5418 11.3092 11.7635 PRESSURE: 45776500 -697.926 -213.321 -14.5632 -213.321 154.928 -287.994 -14.5632 -287.994 -100.922 GPRESSURE: 45776500 -524.118 -223.536 -46.7141 -80.5348 122.298 -369.548 -147.674 -223.653 -183.311 PRESSAVG: 45776500 7.64493 10.895 -29.9346 10.895 34.3789 3.8011 -29.9346 3.8011 -18.4897 GPRESSAVG: 45776500 7.0812 12.342 -30.9134 11.0861 34.8737 4.04654 -30.1652 6.08233 -18.5502 TIMING: 45776500 CPU: 68637.1, 0.00979266/step Wall: 68637.1, 0.00979266/step, 11.4887 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45776500 1959.8880 10316.3563 6835.3971 83.4470 -81488.2261 425.2613 0.0000 0.0000 24238.2600 -37629.6165 308.0230 -61867.8765 -37448.5470 309.1896 -214.6397 -195.0438 349774.8407 7.8447 7.8015 LDB: ============= START OF LOAD BALANCING ============== 68643.2 LDB: ============== END OF LOAD BALANCING =============== 68643.2 LDB: =============== DONE WITH MIGRATION ================ 68643.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68643.6 LDB: Largest compute 107 load 0.044410 is 13.4% of average load 0.331810 LDB: Average compute 0.012488 is 3.8% of average load 0.331810 LDB: TIME 68643.6 LOAD: AVG 0.33181 MAX 0.360889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68643.6 LOAD: AVG 0.33181 MAX 0.360889 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68643.6 LOAD: AVG 0.33181 MAX 0.351515 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68643.6 LDB: =============== DONE WITH MIGRATION ================ 68643.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45777000 339.451 445.105 183.85 445.105 382.72 -90.5595 183.85 -90.5595 -119.591 GPRESSURE: 45777000 473.447 317.612 31.0501 348.639 364.339 44.8679 41.137 -275.552 -182.56 PRESSAVG: 45777000 -42.0919 -4.7078 -36.4813 -4.7078 26.2587 12.8737 -36.4813 12.8737 20.4209 GPRESSAVG: 45777000 -39.9045 -6.07956 -37.0839 -5.03303 24.678 13.8498 -38.099 10.6581 19.6644 TIMING: 45777000 CPU: 68642, 0.00982054/step Wall: 68642, 0.00982054/step, 11.52 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45777000 1880.2148 10480.7251 6845.0032 86.9230 -81553.0349 594.0562 0.0000 0.0000 24489.7553 -37176.3573 311.2190 -61666.1126 -37002.1658 308.5392 200.8602 218.4087 349879.6558 1.5292 1.4793 PRESSURE: 45777500 -110.228 61.088 -190.376 61.088 176.751 -59.8611 -190.376 -59.8611 203.47 GPRESSURE: 45777500 -79.9012 -45.505 -236.55 149.959 360.962 63.668 -89.0449 30.2732 59.3286 PRESSAVG: 45777500 -2.81819 -32.2703 -25.2776 -32.2703 33.6718 -14.4216 -25.2776 -14.4216 10.403 GPRESSAVG: 45777500 -1.5427 -32.3237 -26.5578 -31.6201 34.2275 -12.0942 -21.6608 -13.7826 8.78648 TIMING: 45777500 CPU: 68646.9, 0.00974425/step Wall: 68646.9, 0.00974425/step, 11.4292 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45777500 1941.8396 10356.4284 6869.5439 99.2717 -81466.1919 771.1444 0.0000 0.0000 24502.6521 -36925.3119 311.3829 -61427.9640 -36748.3248 310.7542 89.9980 113.4631 351758.0693 13.7522 13.8238 PRESSURE: 45778000 -1.5235 143.589 -93.0335 143.589 575.519 178.644 -93.0335 178.644 -337.793 GPRESSURE: 45778000 59.7334 -7.7615 -122.311 148.067 504.354 256.133 -91.7357 241.194 -239.711 PRESSAVG: 45778000 -24.4829 -12.7955 -22.1838 -12.7955 10.8037 29.9469 -22.1838 29.9469 -23.7392 GPRESSAVG: 45778000 -23.1533 -15.1977 -22.6497 -15.5832 8.931 28.9342 -22.9293 29.0158 -22.3974 TIMING: 45778000 CPU: 68651.8, 0.00991409/step Wall: 68651.8, 0.00991409/step, 11.627 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45778000 1912.7735 10363.6129 6833.1243 96.9726 -81547.9100 631.3532 0.0000 0.0000 24437.0960 -37272.9776 310.5498 -61710.0736 -37089.5530 310.5246 78.7341 108.1254 349214.1426 -12.4728 -12.2066 PRESSURE: 45778500 -365.847 156.346 13.8058 156.346 48.4651 305.297 13.8058 305.297 -244.556 GPRESSURE: 45778500 -342.209 135.903 16.9682 88.5002 191.87 400.097 104.924 179.733 -419.522 PRESSAVG: 45778500 -19.7156 76.9848 -32.7971 76.9848 -28.6736 21.5855 -32.7971 21.5855 10.989 GPRESSAVG: 45778500 -19.1827 76.3243 -33.4039 77.5834 -26.2191 21.9302 -33.7133 19.3276 9.21448 TIMING: 45778500 CPU: 68656.7, 0.00978602/step Wall: 68656.7, 0.00978602/step, 11.4755 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45778500 1919.1898 10439.1300 6870.8444 85.1455 -81807.1384 727.8236 0.0000 0.0000 24449.2793 -37315.7257 310.7046 -61765.0050 -37130.9305 309.0563 -187.3124 -189.9532 349391.1143 -12.4668 -12.0624 LDB: ============= START OF LOAD BALANCING ============== 68658.9 LDB: ============== END OF LOAD BALANCING =============== 68658.9 LDB: =============== DONE WITH MIGRATION ================ 68658.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68659.3 LDB: Largest compute 2527 load 0.044494 is 13.5% of average load 0.328743 LDB: Average compute 0.012463 is 3.8% of average load 0.328743 LDB: TIME 68659.3 LOAD: AVG 0.328743 MAX 0.358705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68659.3 LOAD: AVG 0.328743 MAX 0.358705 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68659.3 LOAD: AVG 0.328743 MAX 0.347911 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68659.3 LDB: =============== DONE WITH MIGRATION ================ 68659.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45779000 -235.449 208.328 -295.563 208.328 423.749 237.368 -295.563 237.368 29.7248 GPRESSURE: 45779000 -5.38999 212.083 -14.7336 163.233 297.014 237.253 -298.145 237.148 -15.6641 PRESSAVG: 45779000 4.14772 52.8618 28.1653 52.8618 10.4923 -10.4527 28.1653 -10.4527 28.4494 GPRESSAVG: 45779000 4.04239 52.3334 27.0766 53.4601 10.7531 -7.42183 29.0321 -11.8136 29.543 TIMING: 45779000 CPU: 68661.6, 0.00973992/step Wall: 68661.6, 0.00973992/step, 11.4201 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45779000 1907.0519 10383.8043 6883.2007 91.0895 -81734.1723 684.1650 0.0000 0.0000 24350.8204 -37434.0405 309.4534 -61784.8609 -37256.1511 309.3751 72.6748 91.9865 347711.1791 14.3631 14.7795 PRESSURE: 45779500 -225.352 23.9397 60.7815 23.9397 -187.355 365.925 60.7815 365.925 148.786 GPRESSURE: 45779500 -115.876 76.4714 7.20324 117.109 -119.006 468.405 62.7891 291.345 20.2581 PRESSAVG: 45779500 43.5967 56.3582 -10.0686 56.3582 -45.3848 -29.8595 -10.0686 -29.8595 -14.6903 GPRESSAVG: 45779500 44.4413 59.0119 -9.69986 54.8988 -43.7879 -30.2705 -10.0674 -28.8954 -15.5799 TIMING: 45779500 CPU: 68666.5, 0.00976966/step Wall: 68666.5, 0.00976966/step, 11.4536 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45779500 1886.7924 10409.4341 6929.5406 89.0781 -81576.2652 543.3579 0.0000 0.0000 24404.4166 -37313.6455 310.1345 -61718.0622 -37128.6347 309.8079 -87.9735 -71.5414 348625.2644 -5.4928 -4.9755 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 -759.301 -252.381 171.483 -252.381 -155.92 -108.638 171.483 -108.638 -500.889 GPRESSURE: 45780000 -774.648 -269.323 41.5689 -207.187 -121.256 -121.024 221.283 -157.887 -430.324 PRESSAVG: 45780000 -1.50893 27.105 -39.2852 27.105 -4.02523 -49.9137 -39.2852 -49.9137 3.86253 GPRESSAVG: 45780000 -2.18106 26.4253 -40.8313 26.5683 -3.51331 -50.5253 -38.5111 -48.3244 3.87783 TIMING: 45780000 CPU: 68671.4, 0.00980966/step Wall: 68671.4, 0.00980966/step, 11.4991 hours remaining, 3951.605469 MB of memory 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 1919.6705 10445.5043 6845.2795 85.9160 -81494.7131 489.6440 0.0000 0.0000 24204.8874 -37503.8114 307.5989 -61708.6988 -37333.2392 308.6792 -472.0366 -442.0763 349891.8131 -0.5572 -0.6055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45780000 LDB: ============= START OF LOAD BALANCING ============== 68674.6 LDB: ============== END OF LOAD BALANCING =============== 68674.6 LDB: =============== DONE WITH MIGRATION ================ 68674.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68674.9 LDB: Largest compute 2615 load 0.043997 is 13.3% of average load 0.330376 LDB: Average compute 0.012481 is 3.8% of average load 0.330376 LDB: TIME 68674.9 LOAD: AVG 0.330376 MAX 0.359479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68674.9 LOAD: AVG 0.330376 MAX 0.359479 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68674.9 LOAD: AVG 0.330376 MAX 0.348901 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68674.9 LDB: =============== DONE WITH MIGRATION ================ 68675 Info: useSync: 1 useProxySync: 0 PRESSURE: 45780500 94.5129 62.6647 171.386 62.6647 26.5125 304.513 171.386 304.513 -392.608 GPRESSURE: 45780500 125.673 -69.5464 179.782 141.305 62.6825 406.438 229.34 236.434 -388.286 PRESSAVG: 45780500 15.9956 60.6312 -34.3454 60.6312 -2.43401 -44.0229 -34.3454 -44.0229 -30.1723 GPRESSAVG: 45780500 16.401 60.9309 -34.4752 59.0773 -1.63823 -44.0119 -35.3862 -46.1089 -32.2535 TIMING: 45780500 CPU: 68676.3, 0.00975119/step Wall: 68676.3, 0.00975119/step, 11.4292 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45780500 1898.7922 10411.7946 6866.7539 92.5574 -81589.8704 629.4727 0.0000 0.0000 24222.7408 -37467.7587 307.8257 -61690.4995 -37293.6864 309.0083 -90.5275 -66.6434 350017.2847 -5.5369 -5.8302 PRESSURE: 45781000 -132.525 157.601 -458.804 157.601 217.302 72.1442 -458.804 72.1442 -397.823 GPRESSURE: 45781000 -134.783 158.092 -422.31 97.2239 273.346 -29.9932 -457.966 30.0097 -420.977 PRESSAVG: 45781000 -1.26143 76.5675 -25.1296 76.5675 0.815319 -47.5337 -25.1296 -47.5337 -40.6519 GPRESSAVG: 45781000 0.0555992 76.5922 -25.1273 77.9703 0.25955 -48.9127 -26.2448 -47.2388 -41.427 TIMING: 45781000 CPU: 68681.1, 0.00977788/step Wall: 68681.1, 0.00977788/step, 11.4591 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45781000 1903.1329 10484.9123 6834.3093 94.7452 -81361.0199 557.5120 0.0000 0.0000 24327.1856 -37159.2225 309.1530 -61486.4082 -36978.2073 309.0386 -104.3485 -94.1381 349901.5612 -13.6993 -13.7040 PRESSURE: 45781500 -197.529 285.346 -14.5364 285.346 -180.814 -128.844 -14.5364 -128.844 -359.977 GPRESSURE: 45781500 -226.965 305.222 -44.0455 280.576 -161.716 -39.7519 -166.317 -49.3175 -359.244 PRESSAVG: 45781500 33.756 68.6972 -35.0726 68.6972 -19.0977 -71.909 -35.0726 -71.909 13.952 GPRESSAVG: 45781500 33.5553 69.9553 -34.8397 68.018 -19.249 -71.1541 -36.8266 -71.8078 14.3124 TIMING: 45781500 CPU: 68686, 0.00977029/step Wall: 68686, 0.00977029/step, 11.4489 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45781500 1842.1897 10427.9329 6834.2323 100.5954 -81322.0813 451.8114 0.0000 0.0000 24259.2530 -37406.0666 308.2897 -61665.3195 -37226.4785 309.7386 -246.1066 -249.3083 350860.7604 9.5368 9.5396 LDB: ============= START OF LOAD BALANCING ============== 68690.2 LDB: ============== END OF LOAD BALANCING =============== 68690.2 LDB: =============== DONE WITH MIGRATION ================ 68690.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68690.5 LDB: Largest compute 2515 load 0.042726 is 12.9% of average load 0.330510 LDB: Average compute 0.012447 is 3.8% of average load 0.330510 LDB: TIME 68690.5 LOAD: AVG 0.33051 MAX 0.356379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68690.5 LOAD: AVG 0.33051 MAX 0.356379 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68690.5 LOAD: AVG 0.33051 MAX 0.349975 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68690.6 LDB: =============== DONE WITH MIGRATION ================ 68690.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45782000 -162.507 -295.235 9.23496 -295.235 -271.672 117.229 9.23496 117.229 -134.87 GPRESSURE: 45782000 -334.718 -249.981 70.9616 -404.373 -93.843 89.4925 160.927 128.93 -50.6071 PRESSAVG: 45782000 -24.5899 49.5084 -16.5348 49.5084 -6.75378 -34.9158 -16.5348 -34.9158 20.3541 GPRESSAVG: 45782000 -24.7374 50.8339 -16.855 50.1584 -6.83488 -32.6619 -14.9032 -33.1869 19.6818 TIMING: 45782000 CPU: 68690.9, 0.00971221/step Wall: 68690.9, 0.00971221/step, 11.3795 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45782000 1940.3055 10286.3195 6864.6978 85.9223 -81374.8135 439.2281 0.0000 0.0000 24257.5333 -37500.8071 308.2679 -61758.3403 -37309.0196 308.5468 -189.6829 -159.7227 350302.3325 -3.6632 -3.9635 PRESSURE: 45782500 45.7007 140.737 -217.745 140.737 58.9955 -162.629 -217.745 -162.629 154.49 GPRESSURE: 45782500 165.883 -12.535 -34.996 12.0291 112.462 -70.6078 -260.347 -146.487 80.4362 PRESSAVG: 45782500 -15.873 10.8022 -47.8689 10.8022 -33.4184 -83.5438 -47.8689 -83.5438 -6.30269 GPRESSAVG: 45782500 -15.104 12.648 -50.9541 10.1633 -33.4051 -85.0205 -47.7398 -83.305 -6.19198 TIMING: 45782500 CPU: 68695.7, 0.00969425/step Wall: 68695.7, 0.00969425/step, 11.3571 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45782500 1872.4948 10439.7248 6897.2644 96.7301 -81514.6934 530.0628 0.0000 0.0000 24401.2818 -37277.1347 310.0947 -61678.4165 -37108.4498 309.5012 86.3953 119.5940 349163.2715 -18.5314 -18.2337 PRESSURE: 45783000 -125.555 82.6032 -169.838 82.6032 -481.645 67.544 -169.838 67.544 -187.161 GPRESSURE: 45783000 -111.64 106.726 -363.937 101.387 -376.488 -56.8444 -53.7475 49.0024 -204.1 PRESSAVG: 45783000 5.61633 34.1084 -60.3677 34.1084 41.7834 29.4412 -60.3677 29.4412 -4.30204 GPRESSAVG: 45783000 6.48207 33.969 -59.5452 33.3087 39.545 29.5966 -62.307 29.472 -2.51861 TIMING: 45783000 CPU: 68700.6, 0.00967072/step Wall: 68700.6, 0.00967072/step, 11.3282 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45783000 1869.9149 10391.5181 6833.6472 81.5483 -81248.5007 473.9370 0.0000 0.0000 24375.2100 -37222.7252 309.7633 -61597.9351 -37041.6943 309.5345 -264.7873 -230.7423 351397.7626 14.3659 14.5028 LDB: ============= START OF LOAD BALANCING ============== 68705.7 LDB: ============== END OF LOAD BALANCING =============== 68705.7 LDB: =============== DONE WITH MIGRATION ================ 68705.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68706.1 LDB: Largest compute 2515 load 0.042322 is 12.9% of average load 0.328957 LDB: Average compute 0.012411 is 3.8% of average load 0.328957 LDB: TIME 68706.1 LOAD: AVG 0.328957 MAX 0.361196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68706.1 LOAD: AVG 0.328957 MAX 0.361196 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68706.1 LOAD: AVG 0.328957 MAX 0.348132 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68706.1 LDB: =============== DONE WITH MIGRATION ================ 68706.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45783500 -450.262 121.026 -5.69898 121.026 27.8666 28.6845 -5.69898 28.6845 -156.037 GPRESSURE: 45783500 -366.495 -59.4817 53.7111 252.431 -29.2548 -126.993 -85.8065 51.121 -136.731 PRESSAVG: 45783500 67.8034 98.6366 -101.577 98.6366 10.9682 -19.3835 -101.577 -19.3835 24.8362 GPRESSAVG: 45783500 68.805 96.6923 -101.434 98.6465 9.97234 -19.8389 -100.096 -18.7028 23.1078 TIMING: 45783500 CPU: 68705.4, 0.00974679/step Wall: 68705.4, 0.00974679/step, 11.4159 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45783500 1917.5179 10357.6888 6851.0936 86.0983 -81240.8981 529.1909 0.0000 0.0000 24511.5154 -36987.7933 311.4955 -61499.3087 -36804.8965 309.9634 -192.8108 -177.4936 350270.3453 34.5359 33.9617 PRESSURE: 45784000 -253.044 182.758 -162.423 182.758 579.405 42.1063 -162.423 42.1063 153.496 GPRESSURE: 45784000 -250.145 -55.4333 1.20433 80.2779 648 29.9942 -138.702 -44.4303 58.2585 PRESSAVG: 45784000 -30.9162 79.2714 10.5499 79.2714 27.0885 6.3532 10.5499 6.3532 -20.8639 GPRESSAVG: 45784000 -32.8631 78.0997 10.5832 79.8809 28.2 6.74638 8.89287 6.91996 -19.7897 TIMING: 45784000 CPU: 68710.3, 0.00972707/step Wall: 68710.3, 0.00972707/step, 11.3915 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45784000 1890.0204 10504.8468 6871.7496 80.9225 -81671.0813 762.9601 0.0000 0.0000 24461.2525 -37099.3294 310.8568 -61560.5819 -36921.4349 309.7597 159.9526 152.0377 350650.0885 -8.2305 -8.1509 PRESSURE: 45784500 -458.099 200.365 117.925 200.365 418.283 346.603 117.925 346.603 266.564 GPRESSURE: 45784500 -399.114 198.507 167.975 91.0401 308.73 415.945 -83.2616 192.911 387.395 PRESSAVG: 45784500 -15.4715 52.5648 -48.8321 52.5648 -4.88416 35.7885 -48.8321 35.7885 -4.19051 GPRESSAVG: 45784500 -13.3782 52.7209 -48.763 51.026 -5.61829 37.9045 -48.5677 35.272 -4.99292 TIMING: 45784500 CPU: 68715.2, 0.00971681/step Wall: 68715.2, 0.00971681/step, 11.3781 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45784500 1901.4750 10270.8158 6967.4477 78.9755 -81391.2330 761.9106 0.0000 0.0000 24292.7072 -37117.9012 308.7149 -61410.6085 -36945.4771 309.5430 75.5828 99.0037 351852.5308 -8.1821 -7.9965 LDB: ============= START OF LOAD BALANCING ============== 68721.2 LDB: ============== END OF LOAD BALANCING =============== 68721.2 LDB: =============== DONE WITH MIGRATION ================ 68721.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68721.6 LDB: Largest compute 100 load 0.045136 is 13.7% of average load 0.329248 LDB: Average compute 0.012437 is 3.8% of average load 0.329248 LDB: TIME 68721.6 LOAD: AVG 0.329248 MAX 0.355742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68721.6 LOAD: AVG 0.329248 MAX 0.355742 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68721.6 LOAD: AVG 0.329248 MAX 0.348738 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68721.6 LDB: =============== DONE WITH MIGRATION ================ 68721.6 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 382.463 -71.544 -191.967 -71.544 -126.736 -45.8697 -191.967 -45.8697 97.2281 GPRESSURE: 45785000 436.454 -112.288 -175.968 92.6121 -107.347 -40.7863 -157.024 6.37488 87.7426 PRESSAVG: 45785000 17.6117 51.0272 -41.9179 51.0272 20.6633 -18.5292 -41.9179 -18.5292 -4.70544 GPRESSAVG: 45785000 18.0562 52.13 -41.3503 53.2822 19.4445 -17.3545 -41.6423 -17.6834 -4.82986 TIMING: 45785000 CPU: 68720, 0.00975674/step Wall: 68720, 0.00975674/step, 11.4235 hours remaining, 3951.605469 MB of memory 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 1849.0577 10395.9017 6902.4990 83.6607 -81515.0060 715.0424 0.0000 0.0000 24489.8160 -37079.0285 311.2198 -61568.8445 -36906.7185 310.1293 117.6516 138.9498 351013.2011 11.1899 10.8903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45785000 PRESSURE: 45785500 -172.155 113.901 -104.971 113.901 488.861 -298.827 -104.971 -298.827 -360.819 GPRESSURE: 45785500 -75.0887 209.709 -54.4222 183.528 457.112 -213.146 -11.8871 -379.687 -396.853 PRESSAVG: 45785500 -75.1561 15.8976 -51.4653 15.8976 57.6975 -49.2121 -51.4653 -49.2121 -12.7428 GPRESSAVG: 45785500 -74.2403 14.6935 -51.455 13.9317 58.4412 -49.3486 -50.6863 -48.7968 -12.3574 TIMING: 45785500 CPU: 68724.9, 0.009709/step Wall: 68724.9, 0.009709/step, 11.3663 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45785500 1968.5052 10412.2189 6866.4925 97.1433 -81264.7556 584.8296 0.0000 0.0000 24497.7907 -36837.7753 311.3211 -61335.5660 -36656.6449 310.7956 -14.7043 -4.9434 350877.3437 -10.0671 -9.3855 PRESSURE: 45786000 239.116 382.732 43.5193 382.732 139.392 -328.707 43.5193 -328.707 -384.918 GPRESSURE: 45786000 133.724 390.876 10.8886 406.705 209.922 -331.679 -110.393 -81.6142 -344.68 PRESSAVG: 45786000 -12.5422 92.9239 26.6022 92.9239 34.7044 -54.2362 26.6022 -54.2362 24.0386 GPRESSAVG: 45786000 -12.7312 94.3369 26.985 93.6662 34.0524 -54.7773 25.8115 -51.8834 23.5494 TIMING: 45786000 CPU: 68729.7, 0.00967854/step Wall: 68729.7, 0.00967854/step, 11.3293 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45786000 1910.3143 10472.2997 6932.0500 89.1267 -81221.3356 524.1219 0.0000 0.0000 24515.9820 -36777.4410 311.5523 -61293.4230 -36592.4843 312.1618 -2.1365 -0.3446 350024.7094 15.4003 14.9569 PRESSURE: 45786500 -448.469 -68.3137 -33.27 -68.3137 11.8343 -237.778 -33.27 -237.778 232.609 GPRESSURE: 45786500 -412.394 -106.312 -195.94 86.577 -58.1604 -127.612 98.5513 -272.283 334.744 PRESSAVG: 45786500 39.3264 34.3417 2.31617 34.3417 -26.8558 -89.8029 2.31617 -89.8029 -2.55959 GPRESSAVG: 45786500 36.7835 33.733 3.41595 34.2167 -26.8579 -89.1856 3.20464 -89.6757 -1.50189 TIMING: 45786500 CPU: 68734.6, 0.00974869/step Wall: 68734.6, 0.00974869/step, 11.41 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45786500 1901.1954 10559.3340 6926.9884 91.2701 -81028.1304 408.1332 0.0000 0.0000 24515.7435 -36625.4658 311.5493 -61141.2093 -36444.3871 311.9476 -68.0083 -45.2703 350358.0254 3.3037 2.8079 LDB: ============= START OF LOAD BALANCING ============== 68736.8 LDB: ============== END OF LOAD BALANCING =============== 68736.8 LDB: =============== DONE WITH MIGRATION ================ 68736.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68737.2 LDB: Largest compute 2514 load 0.044878 is 13.6% of average load 0.328974 LDB: Average compute 0.012481 is 3.8% of average load 0.328974 LDB: TIME 68737.2 LOAD: AVG 0.328974 MAX 0.354585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68737.2 LOAD: AVG 0.328974 MAX 0.354585 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68737.2 LOAD: AVG 0.328974 MAX 0.348547 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68737.2 LDB: =============== DONE WITH MIGRATION ================ 68737.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45787000 362.386 -323.215 190.169 -323.215 -124.909 39.1217 190.169 39.1217 310.908 GPRESSURE: 45787000 349.067 -169.802 190.934 11.7278 -14.6143 -137.923 208.012 78.9356 222.141 PRESSAVG: 45787000 14.5368 33.8638 -22.8926 33.8638 43.2469 -60.7033 -22.8926 -60.7033 9.59756 GPRESSAVG: 45787000 13.8413 35.6925 -23.6276 35.0096 42.4272 -60.0892 -22.7904 -60.5785 10.0146 TIMING: 45787000 CPU: 68739.5, 0.00978574/step Wall: 68739.5, 0.00978574/step, 11.452 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45787000 1935.8981 10398.1912 6863.7476 83.0545 -81554.6317 654.9255 0.0000 0.0000 24644.1101 -36974.7047 313.1806 -61618.8148 -36795.3157 311.9253 182.7951 185.5314 348390.6900 22.4604 22.0944 PRESSURE: 45787500 -119.293 11.9597 -204.327 11.9597 -85.8145 211.216 -204.327 211.216 70.7828 GPRESSURE: 45787500 -127.715 73.2102 -160.12 -164.527 -65.9228 261.689 -264.25 20.6277 103.142 PRESSAVG: 45787500 -1.75061 74.9213 -68.9442 74.9213 -29.863 -5.84442 -68.9442 -5.84442 -11.343 GPRESSAVG: 45787500 -2.65423 72.4616 -67.3545 75.0026 -27.2394 -5.30009 -67.4667 -7.4964 -12.5829 TIMING: 45787500 CPU: 68744.4, 0.00980287/step Wall: 68744.4, 0.00980287/step, 11.4707 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45787500 1916.3245 10430.9747 6899.1228 77.3566 -81336.0260 611.4415 0.0000 0.0000 24422.2118 -36978.5941 310.3606 -61400.8058 -36810.8201 311.3476 -44.7749 -30.1653 351507.4907 -14.3189 -14.1588 PRESSURE: 45788000 434.084 188.077 -25.7316 188.077 -304.935 41.093 -25.7316 41.093 180.086 GPRESSURE: 45788000 331.923 304.35 -38.4207 96.8816 -143.939 -8.69191 -40.5997 172.92 164.585 PRESSAVG: 45788000 18.9742 58.4137 12.9507 58.4137 7.31514 0.210282 12.9507 0.210282 -13.7179 GPRESSAVG: 45788000 17.4905 57.4565 12.1664 60.6751 6.52871 3.62739 15.2022 1.85925 -11.6718 TIMING: 45788000 CPU: 68749.3, 0.00978715/step Wall: 68749.3, 0.00978715/step, 11.451 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45788000 1892.2704 10614.8928 6936.3386 93.0960 -81256.2624 345.6429 0.0000 0.0000 24417.2963 -36956.7255 310.2982 -61374.0218 -36781.9507 311.0772 103.0785 117.5227 351237.4300 4.1905 4.1158 LDB: ============= START OF LOAD BALANCING ============== 68752.5 LDB: ============== END OF LOAD BALANCING =============== 68752.5 LDB: =============== DONE WITH MIGRATION ================ 68752.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68752.9 LDB: Largest compute 2528 load 0.045734 is 13.9% of average load 0.330056 LDB: Average compute 0.012460 is 3.8% of average load 0.330056 LDB: TIME 68752.9 LOAD: AVG 0.330056 MAX 0.35649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68752.9 LOAD: AVG 0.330056 MAX 0.35649 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68752.9 LOAD: AVG 0.330056 MAX 0.348181 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68752.9 LDB: =============== DONE WITH MIGRATION ================ 68752.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45788500 -7.75602 46.6893 794.154 46.6893 -294.323 -74.4482 794.154 -74.4482 -477.693 GPRESSURE: 45788500 -63.7568 -121.378 727.213 90.8776 -239.886 -167.287 414.516 -202.38 -407.411 PRESSAVG: 45788500 -31.1074 66.5996 29.0138 66.5996 36.0179 -96.5012 29.0138 -96.5012 -3.58738 GPRESSAVG: 45788500 -32.2346 67.4333 30.6887 67.897 38.1086 -97.2931 27.8447 -97.341 -3.40205 TIMING: 45788500 CPU: 68754.2, 0.00976442/step Wall: 68754.2, 0.00976442/step, 11.423 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45788500 1903.2095 10517.8023 6900.0355 83.1519 -81597.4056 767.6054 0.0000 0.0000 24524.5179 -36901.0832 311.6608 -61425.6010 -36717.0894 309.9602 -259.9241 -237.0181 350997.2356 0.4410 0.8240 PRESSURE: 45789000 -350.815 232.537 -73.569 232.537 -95.4424 41.9958 -73.569 41.9958 -12.365 GPRESSURE: 45789000 -169.059 155.736 -177.484 272.636 -63.5044 61.739 52.5879 -82.297 -193.559 PRESSAVG: 45789000 -24.0138 39.4874 25.8224 39.4874 36.0703 -63.4576 25.8224 -63.4576 -9.86195 GPRESSAVG: 45789000 -24.5936 38.188 26.0891 38.3236 35.7503 -63.7588 26.5232 -62.0882 -9.84936 TIMING: 45789000 CPU: 68759, 0.00972636/step Wall: 68759, 0.00972636/step, 11.3771 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45789000 1952.6294 10444.5207 6913.3422 94.6382 -80904.8197 621.6352 0.0000 0.0000 24273.6181 -36604.4360 308.4723 -60878.0541 -36428.5236 311.6702 -152.8741 -142.0407 352814.5625 0.7315 0.4358 PRESSURE: 45789500 -502.718 218.558 -132.292 218.558 -274.852 -294.272 -132.292 -294.272 95.7694 GPRESSURE: 45789500 -476.73 109.502 -286.424 174.17 -182.428 -319.787 15.0727 -211.757 58.4952 PRESSAVG: 45789500 -35.9417 20.9668 68.7375 20.9668 57.1416 11.3427 68.7375 11.3427 11.0201 GPRESSAVG: 45789500 -35.3035 20.4127 67.421 23.0449 57.2759 11.2855 67.8043 11.5664 12.2326 TIMING: 45789500 CPU: 68763.9, 0.00965009/step Wall: 68763.9, 0.00965009/step, 11.2866 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45789500 1886.6621 10565.4658 6972.8159 85.7039 -81238.0080 575.7747 0.0000 0.0000 24482.5043 -36669.0815 311.1269 -61151.5857 -36492.2460 312.1687 -227.2669 -200.2212 352566.8817 10.7400 11.4017 LDB: ============= START OF LOAD BALANCING ============== 68768 LDB: ============== END OF LOAD BALANCING =============== 68768 LDB: =============== DONE WITH MIGRATION ================ 68768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68768.4 LDB: Largest compute 77 load 0.044420 is 13.5% of average load 0.329301 LDB: Average compute 0.012452 is 3.8% of average load 0.329301 LDB: TIME 68768.4 LOAD: AVG 0.329301 MAX 0.356523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68768.4 LOAD: AVG 0.329301 MAX 0.356523 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68768.4 LOAD: AVG 0.329301 MAX 0.347249 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68768.4 LDB: =============== DONE WITH MIGRATION ================ 68768.4 Info: useSync: 1 useProxySync: 0 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 -81.3457 -220.276 -1.76486 -220.276 -123.534 4.57285 -1.76486 4.57285 -269.459 GPRESSURE: 45790000 -186.015 -239.898 -66.4291 -64.9379 -135.685 -126.203 -18.2412 -45.7872 -108.731 PRESSAVG: 45790000 -41.9228 73.1375 13.1627 73.1375 109.011 -36.8761 13.1627 -36.8761 -0.446581 GPRESSAVG: 45790000 -42.8005 74.6476 15.0081 73.5547 107.091 -38.4937 13.0773 -36.7801 -0.173386 TIMING: 45790000 CPU: 68768.8, 0.00978434/step Wall: 68768.8, 0.00978434/step, 11.4422 hours remaining, 3951.605469 MB of memory 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 1903.9722 10472.2857 6908.7166 88.7099 -80995.8833 479.7882 0.0000 0.0000 24404.9411 -36737.4697 310.1412 -61142.4107 -36560.2016 311.3959 -158.1127 -143.4771 350979.2686 22.2139 21.3725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45790000 PRESSURE: 45790500 168.122 48.583 -156.037 48.583 679.317 -206.709 -156.037 -206.709 85.5808 GPRESSURE: 45790500 142.781 -25.3459 -169.022 89.218 564.098 -67.3184 -259.117 -411.41 279.656 PRESSAVG: 45790500 -15.85 10.0511 21.7959 10.0511 7.28265 -75.6255 21.7959 -75.6255 24.0195 GPRESSAVG: 45790500 -16.1749 7.68842 21.4045 8.53403 6.58888 -74.3873 22.7317 -73.6131 23.1558 TIMING: 45790500 CPU: 68773.6, 0.00975813/step Wall: 68773.6, 0.00975813/step, 11.4102 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45790500 1898.4237 10432.8095 6941.2499 81.9560 -81730.1050 853.4264 0.0000 0.0000 24320.4419 -37201.7977 309.0673 -61522.2396 -37011.3783 309.8402 311.0068 328.8453 349978.5903 5.1507 4.5233 PRESSURE: 45791000 662.805 107.125 -119.711 107.125 127.027 107.196 -119.711 107.196 192.404 GPRESSURE: 45791000 872.218 45.941 13.1751 45.4838 48.3317 5.94972 -235.445 -41.0092 112.253 PRESSAVG: 45791000 -4.7512 51.4736 14.2376 51.4736 -31.5769 15.3603 14.2376 15.3603 3.21787 GPRESSAVG: 45791000 -5.73337 51.4093 13.1485 52.1742 -31.3213 15.5881 12.342 16.1267 3.42987 TIMING: 45791000 CPU: 68778.5, 0.00968334/step Wall: 68778.5, 0.00968334/step, 11.3214 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45791000 1890.6863 10572.0902 6860.6318 92.2043 -81473.8744 615.9694 0.0000 0.0000 24344.4434 -37097.8491 309.3724 -61442.2925 -36911.6395 308.9229 327.4122 344.2677 350317.2945 -11.0367 -11.2083 LDB: ============= START OF LOAD BALANCING ============== 68783.6 LDB: ============== END OF LOAD BALANCING =============== 68783.6 LDB: =============== DONE WITH MIGRATION ================ 68783.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68784 LDB: Largest compute 2527 load 0.049255 is 14.9% of average load 0.329478 LDB: Average compute 0.012477 is 3.8% of average load 0.329478 LDB: TIME 68784 LOAD: AVG 0.329478 MAX 0.352525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68784 LOAD: AVG 0.329478 MAX 0.352525 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68784 LOAD: AVG 0.329478 MAX 0.349017 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68784 LDB: =============== DONE WITH MIGRATION ================ 68784 Info: useSync: 1 useProxySync: 0 PRESSURE: 45791500 -286.354 -37.9945 -37.0938 -37.9945 -323.691 27.4312 -37.0938 27.4312 418.149 GPRESSURE: 45791500 -195.182 130.947 13.7974 179.561 -239.635 237.457 -103.564 194.669 387.079 PRESSAVG: 45791500 -12.8258 24.0682 92.4728 24.0682 15.4917 -11.8597 92.4728 -11.8597 -10.4725 GPRESSAVG: 45791500 -10.5643 24.572 91.6162 23.3555 14.1077 -11.8754 93.7699 -10.9364 -11.0798 TIMING: 45791500 CPU: 68783.4, 0.00977421/step Wall: 68783.4, 0.00977421/step, 11.4263 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45791500 1857.1832 10547.0243 6901.8769 91.1625 -81338.0746 600.3145 0.0000 0.0000 24434.8102 -36905.7030 310.5207 -61340.5132 -36725.2052 309.9540 -63.9653 -15.9126 349051.0975 -2.6022 -2.5121 PRESSURE: 45792000 -736.596 -139.962 45.1938 -139.962 -381.739 -77.4611 45.1938 -77.4611 -601.085 GPRESSURE: 45792000 -761.772 -4.53455 159.825 -130.553 -324.447 -32.7566 140.078 28.3609 -550.492 PRESSAVG: 45792000 -1.49876 32.9719 41.4214 32.9719 25.6716 23.8834 41.4214 23.8834 12.9071 GPRESSAVG: 45792000 -2.99588 32.612 43.392 33.4751 26.4899 24.1339 41.57 24.2114 13.1243 TIMING: 45792000 CPU: 68788.3, 0.00979233/step Wall: 68788.3, 0.00979233/step, 11.4461 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45792000 1878.6886 10482.3781 6909.4079 108.6553 -80999.1373 318.6014 0.0000 0.0000 24352.0502 -36949.3558 309.4690 -61301.4060 -36766.9032 310.1321 -573.1400 -545.5703 349666.6547 12.3600 12.2061 PRESSURE: 45792500 -195.365 -145.269 44.9657 -145.269 -282.303 -84.2951 44.9657 -84.2951 152.21 GPRESSURE: 45792500 -147.56 -139.307 95.989 21.2487 -398.498 6.48865 136.742 -65.92 283.773 PRESSAVG: 45792500 11.6683 20.309 -8.97339 20.309 -15.402 -12.6114 -8.97339 -12.6114 -18.4654 GPRESSAVG: 45792500 11.2625 20.8003 -9.09788 18.7231 -15.3258 -13.0343 -10.3964 -11.0361 -18.216 TIMING: 45792500 CPU: 68793.1, 0.00975812/step Wall: 68793.1, 0.00975812/step, 11.4048 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45792500 1940.2205 10491.2306 6857.5032 77.8605 -81469.6153 617.8315 0.0000 0.0000 24258.9658 -37226.0033 308.2861 -61484.9691 -37043.4500 309.9699 -108.4859 -87.4283 349496.0441 -7.3997 -7.4264 LDB: ============= START OF LOAD BALANCING ============== 68799.2 LDB: ============== END OF LOAD BALANCING =============== 68799.2 LDB: =============== DONE WITH MIGRATION ================ 68799.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68799.6 LDB: Largest compute 2527 load 0.046124 is 13.9% of average load 0.330860 LDB: Average compute 0.012490 is 3.8% of average load 0.330860 LDB: TIME 68799.6 LOAD: AVG 0.33086 MAX 0.357816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68799.6 LOAD: AVG 0.33086 MAX 0.357816 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68799.6 LOAD: AVG 0.33086 MAX 0.350192 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68799.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68799.6 PRESSURE: 45793000 -40.9665 81.448 -35.4844 81.448 518.483 304.316 -35.4844 304.316 -79.0414 GPRESSURE: 45793000 -124.199 221.871 54.9969 180.29 496.35 249.727 -33.4258 411.176 82.7794 PRESSAVG: 45793000 35.6804 12.2324 -22.9633 12.2324 26.9268 27.4465 -22.9633 27.4465 -2.37092 GPRESSAVG: 45793000 35.6633 12.8541 -23.2878 11.1005 28.4524 26.3618 -23.7547 26.2557 -3.70534 TIMING: 45793000 CPU: 68798, 0.00971312/step Wall: 68798, 0.00971312/step, 11.3509 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45793000 1918.0350 10470.3965 6929.7037 80.1543 -81703.6905 765.1539 0.0000 0.0000 24334.6002 -37205.6470 309.2473 -61540.2472 -37025.1636 309.8239 132.8250 151.6435 350223.3986 20.0788 20.1368 PRESSURE: 45793500 290.301 -21.206 99.7809 -21.206 345.879 -179.735 99.7809 -179.735 -18.7902 GPRESSURE: 45793500 303.749 -107.338 9.12631 22.9632 424.678 -275.883 78.3964 -71.75 -67.0293 PRESSAVG: 45793500 10.6023 44.5738 45.5016 44.5738 10.9297 18.2945 45.5016 18.2945 -12.1533 GPRESSAVG: 45793500 10.542 44.637 45.3343 42.69 11.3614 16.7384 44.6313 19.637 -10.6117 TIMING: 45793500 CPU: 68802.8, 0.00967316/step Wall: 68802.8, 0.00967316/step, 11.3028 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45793500 1911.3398 10499.0843 6892.5722 96.5328 -81710.3413 936.6882 0.0000 0.0000 24518.4953 -36855.6286 311.5842 -61374.1239 -36674.3588 310.4618 205.7968 220.4657 350209.3089 3.1262 3.7639 PRESSURE: 45794000 -79.6499 181.027 -16.8899 181.027 19.8516 -234.264 -16.8899 -234.264 63.911 GPRESSURE: 45794000 17.3638 91.4695 49.8865 306.717 -21.9785 -262.584 -191.254 -202.396 12.2904 PRESSAVG: 45794000 37.8914 45.1828 -3.78597 45.1828 -40.2682 39.2763 -3.78597 39.2763 15.6737 GPRESSAVG: 45794000 35.5839 45.4728 -4.75288 45.9842 -41.3805 41.2717 -1.80781 38.0058 18.1199 TIMING: 45794000 CPU: 68807.6, 0.00960368/step Wall: 68807.6, 0.00960368/step, 11.2203 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45794000 1883.2851 10565.4877 6961.4442 92.5457 -81708.9243 672.7226 0.0000 0.0000 24514.3189 -37019.1203 311.5312 -61533.4392 -36835.9199 310.3029 1.3709 2.5586 350299.3412 4.4323 4.1078 PRESSURE: 45794500 335.87 110.684 32.2034 110.684 43.4914 -303.71 32.2034 -303.71 -92.8791 GPRESSURE: 45794500 334.128 35.2239 151.079 -46.3132 77.368 -83.9785 -42.636 -174.506 -111.274 PRESSAVG: 45794500 43.0511 14.3643 40.0517 14.3643 -37.1959 -14.8889 40.0517 -14.8889 9.3161 GPRESSAVG: 45794500 41.8228 15.4782 40.0085 15.3996 -37.4158 -15.2983 40.5935 -13.3801 9.82629 TIMING: 45794500 CPU: 68812.4, 0.00961141/step Wall: 68812.4, 0.00961141/step, 11.228 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45794500 1953.0405 10615.1513 6881.1038 91.3200 -81611.4415 781.6884 0.0000 0.0000 24391.7699 -36897.3677 309.9738 -61289.1376 -36726.2728 311.1640 95.4941 100.0741 351686.7875 5.0571 4.7444 LDB: ============= START OF LOAD BALANCING ============== 68814.6 LDB: ============== END OF LOAD BALANCING =============== 68814.6 LDB: =============== DONE WITH MIGRATION ================ 68814.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68815 LDB: Largest compute 100 load 0.045948 is 13.9% of average load 0.330495 LDB: Average compute 0.012391 is 3.7% of average load 0.330495 LDB: TIME 68815 LOAD: AVG 0.330495 MAX 0.355849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68815 LOAD: AVG 0.330495 MAX 0.355849 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68815 LOAD: AVG 0.330495 MAX 0.349692 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68815 LDB: =============== DONE WITH MIGRATION ================ 68815 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 -58.0168 36.3699 -178.982 36.3699 104.256 -197.425 -178.982 -197.425 -184.944 GPRESSURE: 45795000 -41.5936 100.678 -13.6354 62.5141 80.5821 -155.273 -199.512 -63.5126 -46.8587 PRESSAVG: 45795000 73.8247 48.9681 -39.606 48.9681 -52.4657 -36.48 -39.606 -36.48 30.1573 GPRESSAVG: 45795000 74.2655 50.1506 -39.313 48.8337 -52.0994 -36.0686 -39.1539 -38.6284 29.3053 TIMING: 45795000 CPU: 68817.3, 0.00975908/step Wall: 68817.3, 0.00975908/step, 11.3991 hours remaining, 3951.605469 MB of memory 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 1931.9446 10402.3710 6959.3278 93.9694 -81465.3175 624.8649 0.0000 0.0000 24506.7713 -36946.0685 311.4352 -61452.8397 -36766.5666 310.8177 -46.2348 -2.6234 350493.3494 17.1721 17.1571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45795000 PRESSURE: 45795500 -459.248 265.238 -44.0269 265.238 195.351 -234.814 -44.0269 -234.814 415.353 GPRESSURE: 45795500 -263.958 285.906 259.26 297.837 244.867 -335.421 18.5056 -240.508 292.384 PRESSAVG: 45795500 36.9506 57.8583 -15.4476 57.8583 -34.6208 -45.1046 -15.4476 -45.1046 -1.72895 GPRESSAVG: 45795500 36.7266 56.7187 -15.5021 56.9868 -35.6431 -44.7285 -14.2674 -45.3872 -0.565388 TIMING: 45795500 CPU: 68822.2, 0.00967989/step Wall: 68822.2, 0.00967989/step, 11.3053 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45795500 1899.3000 10447.4041 6926.7568 95.7405 -81283.6003 554.5823 0.0000 0.0000 24126.9014 -37232.9152 306.6078 -61359.8166 -37055.0724 309.8154 50.4854 91.0974 352677.0349 0.2003 0.1727 PRESSURE: 45796000 94.5894 -170.504 335.79 -170.504 -760.822 79.7597 335.79 79.7597 -674.424 GPRESSURE: 45796000 226.19 -64.2439 211.82 -138.643 -766.362 238.169 166.686 -58.2076 -705.627 PRESSAVG: 45796000 10.9458 -3.4184 24.5344 -3.4184 -28.5466 9.92677 24.5344 9.92677 21.1009 GPRESSAVG: 45796000 9.38888 -2.28934 26.0351 -3.8238 -27.4639 9.93576 24.3297 10.5232 19.9999 TIMING: 45796000 CPU: 68827, 0.00974047/step Wall: 68827, 0.00974047/step, 11.3747 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45796000 1909.6141 10487.5882 6891.2842 89.6695 -81259.5540 457.6899 0.0000 0.0000 24290.4882 -37133.2199 308.6867 -61423.7081 -36954.7323 309.4252 -446.8857 -415.2666 351263.1846 1.1667 0.6416 LDB: ============= START OF LOAD BALANCING ============== 68830.2 LDB: ============== END OF LOAD BALANCING =============== 68830.2 LDB: =============== DONE WITH MIGRATION ================ 68830.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68830.6 LDB: Largest compute 2527 load 0.047616 is 14.4% of average load 0.329641 LDB: Average compute 0.012430 is 3.8% of average load 0.329641 LDB: TIME 68830.6 LOAD: AVG 0.329641 MAX 0.356616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68830.6 LOAD: AVG 0.329641 MAX 0.356616 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68830.6 LOAD: AVG 0.329641 MAX 0.349022 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68830.6 LDB: =============== DONE WITH MIGRATION ================ 68830.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45796500 106.802 -49.8985 107.302 -49.8985 -157.595 55.644 107.302 55.644 -144.732 GPRESSURE: 45796500 188.174 -86.337 42.649 -91.0527 -142.897 188.794 1.47597 -64.7602 -229.214 PRESSAVG: 45796500 -0.853829 24.3035 4.29635 24.3035 -48.1939 20.5676 4.29635 20.5676 -4.34029 GPRESSAVG: 45796500 -0.662814 22.6781 3.68161 24.4235 -45.7177 21.733 6.51228 19.8751 -4.901 TIMING: 45796500 CPU: 68831.9, 0.00974956/step Wall: 68831.9, 0.00974956/step, 11.384 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45796500 1897.4737 10498.5352 6893.5877 85.1800 -81224.1831 428.1956 0.0000 0.0000 24543.1861 -36878.0247 311.8980 -61421.2108 -36706.0113 310.2867 -65.1751 -61.3125 350353.7407 -17.7960 -17.0938 PRESSURE: 45797000 343.14 279.677 207.067 279.677 -295.773 122.509 207.067 122.509 -307.83 GPRESSURE: 45797000 354.791 197.271 178.294 254.493 -335.643 13.0485 378.01 318.351 -215.133 PRESSAVG: 45797000 55.5961 50.5719 50.6958 50.5719 -80.6353 3.3608 50.6958 3.3608 -5.4753 GPRESSAVG: 45797000 54.4744 50.8619 49.0401 51.6091 -78.8387 3.59553 49.4052 5.77246 -6.1432 TIMING: 45797000 CPU: 68836.8, 0.00977426/step Wall: 68836.8, 0.00977426/step, 11.4115 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45797000 1948.6818 10359.7275 6934.0777 85.3733 -81393.9494 551.0004 0.0000 0.0000 24453.9128 -37061.1759 310.7635 -61515.0887 -36880.6229 309.8528 -86.8212 -65.3283 349676.5498 -10.1715 -10.1692 PRESSURE: 45797500 743.507 60.5978 58.3188 60.5978 80.3451 42.2877 58.3188 42.2877 138.974 GPRESSURE: 45797500 752.261 119.923 54.0708 -31.4503 140.024 -102.232 133.766 66.5281 139.196 PRESSAVG: 45797500 51.3815 30.4708 -37.9254 30.4708 -36.111 -11.5132 -37.9254 -11.5132 -15.1604 GPRESSAVG: 45797500 50.423 28.152 -37.5837 28.2147 -35.7891 -11.9696 -36.8598 -13.762 -15.0549 TIMING: 45797500 CPU: 68841.7, 0.00973633/step Wall: 68841.7, 0.00973633/step, 11.3658 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45797500 1934.0322 10398.2268 6925.7495 91.1815 -81499.4665 653.9087 0.0000 0.0000 24471.4215 -37024.9463 310.9860 -61496.3678 -36844.0905 310.2582 320.9422 343.8270 350608.3122 0.0367 -0.1403 LDB: ============= START OF LOAD BALANCING ============== 68845.8 LDB: ============== END OF LOAD BALANCING =============== 68845.8 LDB: =============== DONE WITH MIGRATION ================ 68845.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68846.2 LDB: Largest compute 77 load 0.045962 is 14.0% of average load 0.328479 LDB: Average compute 0.012448 is 3.8% of average load 0.328479 LDB: TIME 68846.2 LOAD: AVG 0.328479 MAX 0.351982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68846.2 LOAD: AVG 0.328479 MAX 0.351982 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68846.2 LOAD: AVG 0.328479 MAX 0.346132 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68846.2 LDB: =============== DONE WITH MIGRATION ================ 68846.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45798000 536.044 57.9836 158.015 57.9836 437.885 -143.959 158.015 -143.959 885.765 GPRESSURE: 45798000 704.441 -103.333 92.6286 91.7693 420.786 -76.2585 64.947 -338.794 782.518 PRESSAVG: 45798000 -0.792238 -18.6651 71.5957 -18.6651 -27.9544 15.1948 71.5957 15.1948 -12.9058 GPRESSAVG: 45798000 -1.59044 -19.5677 71.5937 -17.5938 -27.5635 14.5585 70.2367 13.5465 -11.8312 TIMING: 45798000 CPU: 68846.6, 0.00979601/step Wall: 68846.6, 0.00979601/step, 11.4341 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45798000 1941.2938 10385.2521 6907.3109 83.3919 -81420.5153 741.3884 0.0000 0.0000 24294.9617 -37066.9165 308.7435 -61361.8782 -36888.5817 310.1266 619.8978 635.9151 349597.8005 -13.8842 -13.6617 PRESSURE: 45798500 203.636 -148.188 17.1629 -148.188 39.1424 312.421 17.1629 312.421 28.7284 GPRESSURE: 45798500 211.504 -270.824 -46.2468 -28.5447 114.791 181.436 -33.6569 148.737 3.82042 PRESSAVG: 45798500 57.8269 -7.67492 39.0349 -7.67492 -34.955 -12.0057 39.0349 -12.0057 -19.3751 GPRESSAVG: 45798500 56.9747 -8.29899 38.8778 -6.57655 -35.0594 -11.8817 38.8143 -12.5931 -19.2521 TIMING: 45798500 CPU: 68851.4, 0.00966565/step Wall: 68851.4, 0.00966565/step, 11.2806 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45798500 1941.8709 10419.4897 6901.7875 101.1824 -81471.4415 713.1148 0.0000 0.0000 24683.9420 -36710.0543 313.6867 -61393.9962 -36535.6408 310.8383 90.5022 110.0386 350463.3078 1.1656 0.8877 PRESSURE: 45799000 -1.3641 65.1509 -202.123 65.1509 -617.5 -6.75995 -202.123 -6.75995 -103.591 GPRESSURE: 45799000 40.5561 130.094 -147.767 163.561 -490.379 -17.8862 -134.592 -2.6894 -195.254 PRESSAVG: 45799000 19.6417 10.2475 48.1033 10.2475 -40.5007 -40.7767 48.1033 -40.7767 -27.4453 GPRESSAVG: 45799000 21.6815 10.7815 46.5803 11.597 -41.6365 -40.4956 50.055 -39.9775 -27.1908 TIMING: 45799000 CPU: 68856.2, 0.0096908/step Wall: 68856.2, 0.0096908/step, 11.3086 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45799000 1914.3921 10589.6073 6906.4282 101.9705 -80986.2688 266.0205 0.0000 0.0000 24435.1138 -36772.7364 310.5246 -61207.8502 -36587.0396 311.7865 -240.8183 -215.0255 350620.9078 -16.1014 -15.7153 LDB: ============= START OF LOAD BALANCING ============== 68861.4 LDB: ============== END OF LOAD BALANCING =============== 68861.4 LDB: =============== DONE WITH MIGRATION ================ 68861.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68861.8 LDB: Largest compute 2527 load 0.045529 is 13.8% of average load 0.329491 LDB: Average compute 0.012451 is 3.8% of average load 0.329491 LDB: TIME 68861.8 LOAD: AVG 0.329491 MAX 0.358333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68861.8 LOAD: AVG 0.329491 MAX 0.358333 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68861.8 LOAD: AVG 0.329491 MAX 0.348976 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68861.8 LDB: =============== DONE WITH MIGRATION ================ 68861.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45799500 63.7641 -160.816 132.05 -160.816 -13.9555 -54.282 132.05 -54.282 180.28 GPRESSURE: 45799500 131.462 -176.859 147.228 -207.914 116.32 -132.435 114.796 -127.939 116.668 PRESSAVG: 45799500 61.1144 3.91825 -20.6492 3.91825 -30.6788 -10.2258 -20.6492 -10.2258 5.65614 GPRESSAVG: 45799500 61.9477 4.34066 -17.1351 3.6276 -32.5184 -9.65688 -20.0453 -11.6651 4.17072 TIMING: 45799500 CPU: 68861.1, 0.00980003/step Wall: 68861.1, 0.00980003/step, 11.4347 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45799500 1959.4634 10527.7532 6860.5405 99.2598 -81094.5159 473.3009 0.0000 0.0000 24317.5902 -36856.6078 309.0311 -61174.1980 -36681.6616 311.5851 76.6961 121.4830 349458.5510 12.0306 11.2000 WRITING COORDINATES TO DCD FILE AT STEP 45800000 WRITING COORDINATES TO RESTART FILE AT STEP 45800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45800000 428.464 451.473 8.07183 451.473 79.2254 -195.417 8.07183 -195.417 -161.301 GPRESSURE: 45800000 402.685 370.09 22.0004 510.139 146.915 -314.684 -67.9332 -68.8849 -48.5007 PRESSAVG: 45800000 -24.9204 80.2485 -49.825 80.2485 -15.166 -21.7136 -49.825 -21.7136 31.9911 GPRESSAVG: 45800000 -25.1077 81.695 -49.6449 83.6602 -16.5658 -22.1307 -48.7521 -20.6459 31.113 TIMING: 45800000 CPU: 68866, 0.00973852/step Wall: 68866, 0.00973852/step, 11.3616 hours remaining, 3951.605469 MB of memory 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 1940.0059 10435.6046 6912.8896 92.6574 -81243.3401 647.5169 0.0000 0.0000 24467.3736 -36747.2921 310.9346 -61214.6657 -36563.2021 311.5242 115.4629 167.0331 352030.5764 -2.6984 -3.5202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45800000 WRITING VELOCITIES TO RESTART FILE AT STEP 45800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45800500 -10.7696 163.698 -161.532 163.698 -289.904 261.005 -161.532 261.005 15.8564 GPRESSURE: 45800500 -71.7586 136.575 -33.1961 94.8119 -110.266 199.982 -107.955 149.686 -39.7492 PRESSAVG: 45800500 -2.8781 34.2274 -35.5664 34.2274 2.18541 -15.4133 -35.5664 -15.4133 -28.1907 GPRESSAVG: 45800500 -1.6563 32.4663 -35.0652 31.3952 1.80765 -14.4411 -34.5007 -16.6141 -30.0352 TIMING: 45800500 CPU: 68870.8, 0.0095852/step Wall: 68870.8, 0.0095852/step, 11.1814 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45800500 1827.4200 10640.9534 6842.8036 99.2204 -81267.4017 521.5960 0.0000 0.0000 24617.3322 -36718.0760 312.8403 -61335.4082 -36543.0321 311.9543 -94.9389 -73.9244 351652.9239 -9.6278 -9.9613 LDB: ============= START OF LOAD BALANCING ============== 68876.8 LDB: ============== END OF LOAD BALANCING =============== 68876.8 LDB: =============== DONE WITH MIGRATION ================ 68876.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68877.2 LDB: Largest compute 100 load 0.046710 is 14.2% of average load 0.329611 LDB: Average compute 0.012459 is 3.8% of average load 0.329611 LDB: TIME 68877.2 LOAD: AVG 0.329611 MAX 0.355061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68877.2 LOAD: AVG 0.329611 MAX 0.355061 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68877.2 LOAD: AVG 0.329611 MAX 0.349069 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68877.2 LDB: =============== DONE WITH MIGRATION ================ 68877.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45801000 -102.646 201.929 -101.13 201.929 -35.9363 57.1726 -101.13 57.1726 193.649 GPRESSURE: 45801000 -66.6071 299.291 -37.2171 213.236 -63.4384 182.678 -133.22 -8.796 241.728 PRESSAVG: 45801000 -36.6633 43.909 -12.8551 43.909 -28.0567 -18.6473 -12.8551 -18.6473 2.71322 GPRESSAVG: 45801000 -35.1946 44.6782 -14.6072 45.2063 -26.9749 -20.1027 -13.4557 -18.7616 2.59991 TIMING: 45801000 CPU: 68875.6, 0.00959438/step Wall: 68875.6, 0.00959438/step, 11.1908 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45801000 1909.6668 10482.3701 6853.9617 88.3571 -81246.2517 539.2768 0.0000 0.0000 24344.0809 -37028.5384 309.3677 -61372.6193 -36851.2670 312.0789 18.3555 37.2274 350783.5927 -20.6689 -19.8565 PRESSURE: 45801500 -17.7204 -142.638 -252.627 -142.638 466.956 -65.9841 -252.627 -65.9841 1203.37 GPRESSURE: 45801500 7.80856 -89.2253 -312.132 -161.35 492.694 -60.545 -173.436 -140.476 1184.01 PRESSAVG: 45801500 24.7214 89.3268 -74.2706 89.3268 -23.4469 46.7733 -74.2706 46.7733 -14.7558 GPRESSAVG: 45801500 24.1921 88.794 -71.6616 89.8954 -23.9843 45.4449 -74.975 47.3398 -16.4752 TIMING: 45801500 CPU: 68880.4, 0.00966646/step Wall: 68880.4, 0.00966646/step, 11.2735 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45801500 1808.7698 10436.7644 6887.9717 90.1657 -81815.7878 775.8676 0.0000 0.0000 24425.4328 -37390.8159 310.4016 -61816.2487 -37212.2253 309.3787 550.8697 561.5032 348750.1827 -4.4938 -5.4224 PRESSURE: 45802000 -212.674 32.7011 -172.087 32.7011 631.137 161.442 -172.087 161.442 64.579 GPRESSURE: 45802000 -195.059 -153.29 -44.0002 -11.1104 744.954 170.466 -110.876 161.643 -9.86966 PRESSAVG: 45802000 -26.9953 41.538 -56.9318 41.538 -26.7009 -10.1883 -56.9318 -10.1883 -3.35478 GPRESSAVG: 45802000 -27.563 41.7711 -58.327 41.9912 -27.2139 -10.013 -54.9548 -8.85456 -3.59642 TIMING: 45802000 CPU: 68885.3, 0.00965424/step Wall: 68885.3, 0.00965424/step, 11.2579 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45802000 1930.9324 10443.8752 6892.2681 82.2137 -81359.3979 413.4119 0.0000 0.0000 24467.0394 -37129.6572 310.9303 -61596.6966 -36957.0531 309.3968 161.0140 180.0084 348898.1415 -19.0170 -19.4578 PRESSURE: 45802500 17.5262 -168.111 -2.16347 -168.111 -186.075 -8.79535 -2.16347 -8.79535 75.9734 GPRESSURE: 45802500 150.396 -45.6996 -93.2395 -151.095 -224.759 -18.0388 49.4669 122.667 47.6406 PRESSAVG: 45802500 -11.7065 21.8871 -13.3826 21.8871 55.4699 52.4176 -13.3826 52.4176 23.317 GPRESSAVG: 45802500 -11.1947 22.2865 -14.8726 20.833 55.4857 52.9584 -14.8061 52.6933 22.4885 TIMING: 45802500 CPU: 68890.1, 0.0096327/step Wall: 68890.1, 0.0096327/step, 11.2315 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45802500 1895.2030 10518.5688 6859.0920 85.0719 -81544.9519 756.7639 0.0000 0.0000 24240.3827 -37189.8697 308.0499 -61430.2524 -37013.8333 310.6564 -30.8585 -8.9077 350473.2414 22.3602 22.2598 LDB: ============= START OF LOAD BALANCING ============== 68892.3 LDB: ============== END OF LOAD BALANCING =============== 68892.3 LDB: =============== DONE WITH MIGRATION ================ 68892.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68892.7 LDB: Largest compute 2527 load 0.043609 is 13.2% of average load 0.329420 LDB: Average compute 0.012432 is 3.8% of average load 0.329420 LDB: TIME 68892.7 LOAD: AVG 0.32942 MAX 0.354961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68892.7 LOAD: AVG 0.32942 MAX 0.354961 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68892.7 LOAD: AVG 0.32942 MAX 0.34901 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68892.7 LDB: =============== DONE WITH MIGRATION ================ 68892.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45803000 -79.335 118.004 133.259 118.004 -367.52 -46.4304 133.259 -46.4304 186.854 GPRESSURE: 45803000 -172.768 181.253 -28.8796 113.776 -278.68 36.7005 428.226 -195.513 162.909 PRESSAVG: 45803000 -41.6329 60.9011 7.67063 60.9011 21.2964 -25.5213 7.67063 -25.5213 28.2759 GPRESSAVG: 45803000 -42.3351 59.4239 8.68919 60.5453 21.4157 -27.0597 8.29675 -24.374 28.4701 TIMING: 45803000 CPU: 68894.9, 0.00962858/step Wall: 68894.9, 0.00962858/step, 11.2253 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45803000 1851.0755 10525.0113 6884.0257 80.2184 -81282.5422 579.3955 0.0000 0.0000 24307.8437 -37054.9721 308.9072 -61362.8158 -36872.9553 309.4670 -86.6669 -96.1796 351322.1724 2.6465 2.5169 PRESSURE: 45803500 287.056 240.373 148.907 240.373 565.5 -114.078 148.907 -114.078 324.052 GPRESSURE: 45803500 439.251 293.139 39.1272 247.781 532.19 -136.119 116.014 -1.17259 251.272 PRESSAVG: 45803500 22.0647 50.6942 -8.00689 50.6942 -30.3635 42.4359 -8.00689 42.4359 20.8506 GPRESSAVG: 45803500 21.5041 50.9247 -8.93885 53.4096 -29.9194 43.911 -9.42263 42.3552 21.1435 TIMING: 45803500 CPU: 68899.7, 0.00969449/step Wall: 68899.7, 0.00969449/step, 11.3008 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45803500 1921.3464 10458.5220 6881.4650 84.9921 -81530.7964 695.2773 0.0000 0.0000 24375.9663 -37113.2274 309.7730 -61489.1937 -36939.6757 310.0014 392.2028 407.5711 349945.9081 4.1839 4.2427 PRESSURE: 45804000 -14.536 286.719 335.202 286.719 362.615 -392.978 335.202 -392.978 -115.366 GPRESSURE: 45804000 125.72 237.683 307.235 270.53 170.267 -420.589 147.667 -238.881 -29.4662 PRESSAVG: 45804000 83.471 59.5488 -9.53773 59.5488 -33.5667 -7.23671 -9.53773 -7.23671 -11.9155 GPRESSAVG: 45804000 83.9008 59.0622 -11.327 60.5842 -34.1943 -8.147 -8.38333 -7.77077 -9.73863 TIMING: 45804000 CPU: 68904.6, 0.0096861/step Wall: 68904.6, 0.0096861/step, 11.2897 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45804000 1890.2592 10434.7397 6852.8664 97.5164 -81521.9754 712.0334 0.0000 0.0000 24547.0302 -36987.5299 311.9469 -61534.5601 -36815.0150 310.3654 77.5708 88.8405 350074.3653 12.6629 13.3226 LDB: ============= START OF LOAD BALANCING ============== 68907.7 LDB: ============== END OF LOAD BALANCING =============== 68907.7 LDB: =============== DONE WITH MIGRATION ================ 68907.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68908.1 LDB: Largest compute 2527 load 0.047038 is 14.3% of average load 0.328140 LDB: Average compute 0.012408 is 3.8% of average load 0.328140 LDB: TIME 68908.1 LOAD: AVG 0.32814 MAX 0.350173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68908.1 LOAD: AVG 0.32814 MAX 0.350173 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68908.1 LOAD: AVG 0.32814 MAX 0.347503 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68908.1 LDB: =============== DONE WITH MIGRATION ================ 68908.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45804500 -216.533 -186.472 38.5044 -186.472 113.812 -58.9049 38.5044 -58.9049 73.6368 GPRESSURE: 45804500 -217.425 -155.08 134.139 -189.293 139.977 -29.0809 310.093 -34.9121 131.251 PRESSAVG: 45804500 28.1903 32.8614 0.324922 32.8614 -30.6069 -28.2247 0.324922 -28.2247 -4.64399 GPRESSAVG: 45804500 26.6802 33.3937 1.36587 33.3574 -30.8172 -27.868 1.02216 -28.2382 -3.75218 TIMING: 45804500 CPU: 68909.4, 0.00962195/step Wall: 68909.4, 0.00962195/step, 11.2136 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45804500 1878.4699 10344.3541 6886.4208 74.9379 -81359.0566 421.9910 0.0000 0.0000 24490.3990 -37262.4838 311.2272 -61752.8828 -37082.0402 310.4400 -9.6946 17.9346 349298.8447 -2.3535 -2.6297 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 296.001 243.948 -101.642 243.948 871.155 -82.3242 -101.642 -82.3242 521.455 GPRESSURE: 45805000 477.37 121.527 -152.766 196.015 777.697 -35.2054 136.524 -78.603 521.633 PRESSAVG: 45805000 14.583 9.8401 21.565 9.8401 -27.5249 -17.1195 21.565 -17.1195 -14.6106 GPRESSAVG: 45805000 15.171 8.26992 21.2117 7.72006 -27.5341 -14.9414 20.8166 -16.318 -14.8029 TIMING: 45805000 CPU: 68914.2, 0.00965566/step Wall: 68914.2, 0.00965566/step, 11.2515 hours remaining, 3951.605469 MB of memory 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 1841.2851 10410.8463 6883.3425 83.7507 -81537.0675 701.9453 0.0000 0.0000 24249.8044 -37366.0931 308.1697 -61615.8975 -37185.9732 309.0179 562.8703 592.2333 349341.3419 -9.1842 -9.0554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45805000 PRESSURE: 45805500 -125.046 -18.2588 -553.329 -18.2588 -69.9711 -262.592 -553.329 -262.592 -131.929 GPRESSURE: 45805500 46.0028 -183.443 -674.906 109.682 -128.722 -291.306 -576.808 -202.051 -156.344 PRESSAVG: 45805500 35.7663 14.1143 55.849 14.1143 -70.5957 6.25271 55.849 6.25271 -8.29129 GPRESSAVG: 45805500 37.4899 13.838 53.2702 12.4893 -70.1594 6.05475 57.7888 6.05174 -9.64559 TIMING: 45805500 CPU: 68919, 0.0096524/step Wall: 68919, 0.0096524/step, 11.2464 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45805500 1919.8727 10476.3976 6865.6337 86.7693 -81471.3752 631.4380 0.0000 0.0000 24396.0727 -37095.1913 310.0285 -61491.2640 -36910.7176 309.9522 -108.9821 -79.6878 349510.4208 -14.3736 -14.1050 LDB: ============= START OF LOAD BALANCING ============== 68923.2 LDB: ============== END OF LOAD BALANCING =============== 68923.2 LDB: =============== DONE WITH MIGRATION ================ 68923.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68923.6 LDB: Largest compute 2621 load 0.045246 is 13.7% of average load 0.330705 LDB: Average compute 0.012473 is 3.8% of average load 0.330705 LDB: TIME 68923.6 LOAD: AVG 0.330705 MAX 0.354734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68923.6 LOAD: AVG 0.330705 MAX 0.354734 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68923.6 LOAD: AVG 0.330705 MAX 0.349976 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68923.6 LDB: =============== DONE WITH MIGRATION ================ 68923.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45806000 -100.345 -236.901 200.224 -236.901 391.732 -171.226 200.224 -171.226 -36.9894 GPRESSURE: 45806000 -152.66 -140.263 171.827 -265.538 341.198 -65.7153 46.3728 -244.998 90.8781 PRESSAVG: 45806000 28.6519 62.0991 -11.9627 62.0991 -41.5956 6.47489 -11.9627 6.47489 4.07294 GPRESSAVG: 45806000 29.6266 63.1509 -11.9131 62.8808 -43.4828 5.21705 -13.3932 8.31505 5.20452 TIMING: 45806000 CPU: 68923.9, 0.00965599/step Wall: 68923.9, 0.00965599/step, 11.2492 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45806000 1923.7591 10503.9904 6869.9751 85.8678 -81678.6538 822.2480 0.0000 0.0000 24251.8626 -37220.9509 308.1958 -61472.8135 -37045.6789 310.1050 84.7994 93.1388 349715.3126 -2.9569 -2.8839 PRESSURE: 45806500 -189.095 284.623 178.593 284.623 3.24767 -163.575 178.593 -163.575 -160.71 GPRESSURE: 45806500 -61.7819 301.655 79.1864 217.212 -123.359 -196.003 178.128 -71.549 -54.6885 PRESSAVG: 45806500 36.1321 36.8422 43.7555 36.8422 -42.8904 -6.37213 43.7555 -6.37213 44.2245 GPRESSAVG: 45806500 35.588 36.5822 42.5111 36.3753 -41.0427 -5.72791 43.0069 -5.16102 44.6808 TIMING: 45806500 CPU: 68928.7, 0.00964389/step Wall: 68928.7, 0.00964389/step, 11.2338 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45806500 1945.2247 10476.5681 6850.2592 99.3378 -81271.0057 499.6825 0.0000 0.0000 24319.6673 -37080.2661 309.0575 -61399.9334 -36905.4270 310.0333 -115.5191 -79.9432 351041.5059 12.4887 13.0754 PRESSURE: 45807000 143.422 303.815 290.996 303.815 -260.911 137.251 290.996 137.251 -97.3317 GPRESSURE: 45807000 184.82 319.52 274.074 147.226 -264.048 93.5628 150.651 226.674 -176.708 PRESSAVG: 45807000 43.8726 49.7498 33.7768 49.7498 5.9749 -11.1213 33.7768 -11.1213 -15.9504 GPRESSAVG: 45807000 44.2731 49.2992 32.9683 47.2477 4.78549 -11.7976 33.9874 -12.7447 -16.2679 TIMING: 45807000 CPU: 68933.5, 0.00961402/step Wall: 68933.5, 0.00961402/step, 11.1977 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45807000 1935.4137 10364.6117 6886.7360 85.9656 -81281.5988 517.3995 0.0000 0.0000 24542.2955 -36949.1767 311.8867 -61491.4722 -36769.2838 310.5831 -71.6069 -85.3117 350220.6405 11.2990 10.9302 LDB: ============= START OF LOAD BALANCING ============== 68938.6 LDB: ============== END OF LOAD BALANCING =============== 68938.6 LDB: =============== DONE WITH MIGRATION ================ 68938.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68939 LDB: Largest compute 95 load 0.045378 is 13.7% of average load 0.331221 LDB: Average compute 0.012467 is 3.8% of average load 0.331221 LDB: TIME 68939 LOAD: AVG 0.331221 MAX 0.350281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68939 LOAD: AVG 0.331221 MAX 0.350281 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68939 LOAD: AVG 0.331221 MAX 0.350281 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68939 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68939 PRESSURE: 45807500 -136.595 -266.374 88.6768 -266.374 -358.315 -28.0417 88.6768 -28.0417 -284.047 GPRESSURE: 45807500 -238.843 11.3397 80.0365 -362.868 -252.028 116.156 277.209 191.692 -215.378 PRESSAVG: 45807500 11.8185 3.08484 51.0987 3.08484 -17.5715 24.0525 51.0987 24.0525 -2.75141 GPRESSAVG: 45807500 10.5336 3.72333 50.9741 1.70498 -15.8925 24.5225 50.3201 24.0096 -1.32391 TIMING: 45807500 CPU: 68938.4, 0.00972282/step Wall: 68938.4, 0.00972282/step, 11.323 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45807500 1872.4978 10590.6171 6852.9366 89.2751 -81330.5561 496.9936 0.0000 0.0000 24260.4577 -37167.7782 308.3051 -61428.2359 -36992.1340 310.3299 -259.6523 -235.4162 351396.2151 -2.8348 -2.2276 PRESSURE: 45808000 -51.4081 90.9963 95.5126 90.9963 -533.374 -261.162 95.5126 -261.162 -352.031 GPRESSURE: 45808000 -86.9239 -29.3885 -27.3789 95.1612 -417.26 -119.961 126.26 -32.5503 -335.849 PRESSAVG: 45808000 65.7387 -28.7546 -33.353 -28.7546 -34.8817 -35.5611 -33.353 -35.5611 6.75378 GPRESSAVG: 45808000 66.1644 -28.4586 -34.2472 -27.3701 -33.4787 -36.0532 -35.5268 -36.0751 6.79133 TIMING: 45808000 CPU: 68943.2, 0.00965719/step Wall: 68943.2, 0.00965719/step, 11.2453 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45808000 1957.0572 10407.6224 6887.0907 82.9059 -81468.3370 473.3752 0.0000 0.0000 24213.0294 -37447.2562 307.7023 -61660.2855 -37274.3264 309.2635 -312.2709 -280.0111 350217.7810 12.5369 13.1590 PRESSURE: 45808500 -2.417 182.986 41.7589 182.986 341.856 343.165 41.7589 343.165 571.285 GPRESSURE: 45808500 90.6416 97.9745 -13.8574 107.041 368.355 342.326 96.0606 291.594 528.713 PRESSAVG: 45808500 -17.7406 -1.87904 -47.6453 -1.87904 -34.0322 -48.3165 -47.6453 -48.3165 -27.9837 GPRESSAVG: 45808500 -15.6135 -0.506174 -50.173 -0.934802 -33.6158 -48.2382 -46.763 -47.0029 -27.7845 TIMING: 45808500 CPU: 68948, 0.00958851/step Wall: 68948, 0.00958851/step, 11.164 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45808500 1924.0410 10418.2904 6867.9274 83.3934 -81351.5580 581.3162 0.0000 0.0000 24272.7331 -37203.8566 308.4611 -61476.5897 -37032.0110 308.8433 303.5748 329.2364 350250.3462 -26.5855 -25.6713 LDB: ============= START OF LOAD BALANCING ============== 68954 LDB: ============== END OF LOAD BALANCING =============== 68954 LDB: =============== DONE WITH MIGRATION ================ 68954 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68954.4 LDB: Largest compute 95 load 0.046985 is 14.2% of average load 0.331098 LDB: Average compute 0.012499 is 3.8% of average load 0.331098 LDB: TIME 68954.4 LOAD: AVG 0.331098 MAX 0.350603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68954.4 LOAD: AVG 0.331098 MAX 0.350603 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68954.4 LOAD: AVG 0.331098 MAX 0.350603 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68954.4 LDB: =============== DONE WITH MIGRATION ================ 68954.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45809000 -601.632 34.4217 -63.2669 34.4217 173.001 147.081 -63.2669 147.081 98.7558 GPRESSURE: 45809000 -536.348 -149.074 -183.432 210.263 152.705 112.027 21.6328 201.653 89.467 PRESSAVG: 45809000 51.2132 -13.6439 -16.6981 -13.6439 -11.6097 -31.0132 -16.6981 -31.0132 44.7462 GPRESSAVG: 45809000 50.3772 -15.9535 -16.3497 -14.3825 -13.4308 -30.5616 -16.122 -32.1595 44.0795 TIMING: 45809000 CPU: 68952.8, 0.00963336/step Wall: 68952.8, 0.00963336/step, 11.2148 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45809000 1906.7914 10578.6302 6841.2082 107.4889 -81669.3551 553.7616 0.0000 0.0000 24562.2719 -37119.2028 312.1405 -61681.4747 -36949.5084 309.9233 -109.9582 -98.0587 349186.3365 28.1166 27.0086 PRESSURE: 45809500 -148.957 -204.866 -596.415 -204.866 -133.649 -98.5683 -596.415 -98.5683 -387.639 GPRESSURE: 45809500 -135.694 -140.049 -449.673 -253.226 -205.101 -85.2172 -537.597 -102.112 -279.346 PRESSAVG: 45809500 60.3672 34.5428 8.26412 34.5428 -22.9897 27.0851 8.26412 27.0851 -9.25005 GPRESSAVG: 45809500 60.8703 32.1728 9.67634 36.0545 -23.0407 25.6276 7.21725 28.5988 -8.9719 TIMING: 45809500 CPU: 68957.6, 0.00964559/step Wall: 68957.6, 0.00964559/step, 11.2277 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45809500 1890.0439 10360.8933 6916.3515 89.7532 -81106.7222 317.1166 0.0000 0.0000 24365.5053 -37167.0584 309.6400 -61532.5637 -36993.0046 310.2704 -223.4148 -206.7138 349779.4509 9.3758 9.6193 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 352.188 227.699 -246.554 227.699 235.092 -171.913 -246.554 -171.913 404.827 GPRESSURE: 45810000 443.456 148.238 -251.42 338.976 210 3.50766 -170.106 -136.069 321.36 PRESSAVG: 45810000 48.1296 -8.47944 69.1469 -8.47944 -1.70366 10.3784 69.1469 10.3784 7.3921 GPRESSAVG: 45810000 48.4178 -9.44629 69.0409 -6.57869 -0.403913 9.40056 67.8008 10.8818 6.01079 TIMING: 45810000 CPU: 68962.4, 0.00962382/step Wall: 68962.4, 0.00962382/step, 11.2011 hours remaining, 3951.605469 MB of memory 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 1853.3683 10501.3867 6850.4809 79.4839 -81500.9979 784.0596 0.0000 0.0000 24361.8319 -37070.3867 309.5933 -61432.2186 -36899.5659 309.5996 330.7022 324.9391 350881.0196 17.9393 18.0082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45810000 PRESSURE: 45810500 212.62 -428.33 -461.722 -428.33 -87.5199 -161.819 -461.722 -161.819 179.611 GPRESSURE: 45810500 304.852 -309.582 -477.959 -214.84 -70.5853 -197.978 -288.181 -20.7667 73.0965 PRESSAVG: 45810500 20.3192 -35.2775 -38.5019 -35.2775 65.3088 18.7149 -38.5019 18.7149 22.5699 GPRESSAVG: 45810500 17.8625 -37.0106 -38.4582 -35.0537 66.724 16.8578 -36.4527 19.1748 20.4609 TIMING: 45810500 CPU: 68967.3, 0.00961887/step Wall: 68967.3, 0.00961887/step, 11.194 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45810500 1853.3714 10395.6956 6834.1436 90.4700 -81376.7319 692.0795 0.0000 0.0000 24288.9588 -37222.0129 308.6672 -61510.9717 -37042.7075 309.6213 101.5705 102.4544 351107.0611 36.0660 35.0158 LDB: ============= START OF LOAD BALANCING ============== 68969.4 LDB: ============== END OF LOAD BALANCING =============== 68969.4 LDB: =============== DONE WITH MIGRATION ================ 68969.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68969.8 LDB: Largest compute 95 load 0.044029 is 13.3% of average load 0.330883 LDB: Average compute 0.012456 is 3.8% of average load 0.330883 LDB: TIME 68969.8 LOAD: AVG 0.330883 MAX 0.359624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68969.8 LOAD: AVG 0.330883 MAX 0.359624 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68969.8 LOAD: AVG 0.330883 MAX 0.350146 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68969.8 LDB: =============== DONE WITH MIGRATION ================ 68969.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45811000 -155.826 99.9799 -208.679 99.9799 -607.071 -42.2129 -208.679 -42.2129 -846.975 GPRESSURE: 45811000 -112.806 219.525 -154.739 71.366 -585.733 -54.4205 -214.346 24.8562 -793.117 PRESSAVG: 45811000 -42.2791 23.1784 29.494 23.1784 21.803 44.721 29.494 44.721 13.2166 GPRESSAVG: 45811000 -43.0224 24.1903 29.4606 23.8181 20.902 44.7657 30.3493 44.8798 14.5081 TIMING: 45811000 CPU: 68972.1, 0.00964299/step Wall: 68972.1, 0.00964299/step, 11.2207 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45811000 1922.4088 10399.6529 6871.3431 92.3810 -81336.1683 511.2515 0.0000 0.0000 24467.7323 -37071.3985 310.9391 -61539.1308 -36898.8965 309.7636 -536.6241 -497.2185 350738.1777 -2.4198 -2.5374 PRESSURE: 45811500 -435.024 304.886 294.855 304.886 -212.788 -283.87 294.855 -283.87 -321.309 GPRESSURE: 45811500 -464.705 268.221 129.729 213.138 -192.293 -321.679 464.455 -231.03 -314.532 PRESSAVG: 45811500 -25.9005 73.9326 -23.5049 73.9326 44.7123 57.0675 -23.5049 57.0675 -19.1728 GPRESSAVG: 45811500 -26.9938 73.0091 -24.7961 73.8754 46.4478 57.2559 -24.1121 56.124 -19.4966 TIMING: 45811500 CPU: 68976.9, 0.00962138/step Wall: 68976.9, 0.00962139/step, 11.1942 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45811500 1931.7863 10360.8061 6906.7011 77.5562 -81308.6693 410.5333 0.0000 0.0000 24375.8224 -37245.4638 309.7711 -61621.2862 -37065.4148 310.4679 -323.0404 -323.8432 349863.4898 -0.1203 -0.0142 PRESSURE: 45812000 37.5072 157.323 -187.495 157.323 206.196 191.202 -187.495 191.202 -22.0499 GPRESSURE: 45812000 167.014 134.498 -122.336 10.9909 155.384 83.7499 -130.54 -18.3903 -81.5103 PRESSAVG: 45812000 -26.9995 53.2388 -51.9807 53.2388 24.6651 38.9232 -51.9807 38.9232 21.2321 GPRESSAVG: 45812000 -28.4516 54.8206 -52.2329 51.456 25.5946 38.05 -52.22 39.8075 21.549 TIMING: 45812000 CPU: 68981.7, 0.00967343/step Wall: 68981.7, 0.00967343/step, 11.2534 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45812000 1876.6707 10362.0323 6834.5901 98.8188 -81597.3193 662.1279 0.0000 0.0000 24217.1930 -37545.8863 307.7552 -61763.0794 -37365.4845 309.3620 73.8843 80.2957 349741.7130 6.2993 6.2307 LDB: ============= START OF LOAD BALANCING ============== 68984.9 LDB: ============== END OF LOAD BALANCING =============== 68984.9 LDB: =============== DONE WITH MIGRATION ================ 68984.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68985.3 LDB: Largest compute 95 load 0.047348 is 14.3% of average load 0.330069 LDB: Average compute 0.012435 is 3.8% of average load 0.330069 LDB: TIME 68985.3 LOAD: AVG 0.330069 MAX 0.360785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 68985.3 LOAD: AVG 0.330069 MAX 0.360785 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 68985.3 LOAD: AVG 0.330069 MAX 0.348847 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 68985.3 LDB: =============== DONE WITH MIGRATION ================ 68985.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45812500 89.4883 -119.864 -217.928 -119.864 110.248 236.859 -217.928 236.859 -16.9663 GPRESSURE: 45812500 147.57 55.8134 -344.588 -134.308 134.093 243.919 -381.493 56.1568 -17.0675 PRESSAVG: 45812500 -19.7252 33.9587 1.67975 33.9587 1.25474 35.5258 1.67975 35.5258 27.0036 GPRESSAVG: 45812500 -18.4446 33.0817 2.2782 32.2598 2.4167 36.3336 1.83152 34.5656 27.2405 TIMING: 45812500 CPU: 68986.6, 0.00967475/step Wall: 68986.6, 0.00967475/step, 11.2536 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45812500 1867.6150 10624.8763 6911.9302 108.6183 -81563.6884 600.3654 0.0000 0.0000 24386.1618 -37064.1214 309.9025 -61450.2832 -36884.6204 308.9111 60.9233 88.1986 349777.7166 2.8444 3.7375 PRESSURE: 45813000 -391.738 214.216 394.322 214.216 -129.772 287.336 394.322 287.336 -159.937 GPRESSURE: 45813000 -322.98 256.342 371.265 214.292 -332.045 230.943 348.321 222.274 -2.06888 PRESSAVG: 45813000 8.74058 -39.8835 -80.311 -39.8835 21.197 25.7885 -80.311 25.7885 -0.417627 GPRESSAVG: 45813000 9.42611 -40.5633 -79.7756 -38.8612 19.3534 26.9816 -79.667 25.8068 1.09641 TIMING: 45813000 CPU: 68991.4, 0.00964825/step Wall: 68991.4, 0.00964825/step, 11.2215 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45813000 1989.5875 10466.8416 6898.2173 102.3094 -81559.8073 627.5151 0.0000 0.0000 24489.6867 -36985.6496 311.2181 -61475.3363 -36804.0233 311.9631 -227.1488 -219.0313 349224.6629 9.8400 9.9587 PRESSURE: 45813500 134.851 60.6047 53.2574 60.6047 127.629 58.721 53.2574 58.721 -28.0317 GPRESSURE: 45813500 159.8 -23.1239 166.014 136.795 170.388 72.2928 118.917 218.071 -68.3885 PRESSAVG: 45813500 36.5785 29.3837 -8.35745 29.3837 29.541 -5.99816 -8.35745 -5.99816 23.2255 GPRESSAVG: 45813500 34.5916 29.6546 -8.50713 28.7357 30.2951 -6.98825 -10.3312 -5.76693 24.4252 TIMING: 45813500 CPU: 68996.3, 0.00973986/step Wall: 68996.3, 0.00973986/step, 11.3266 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45813500 1884.4531 10527.4551 6854.7880 85.0253 -81497.8779 547.1059 0.0000 0.0000 24512.2438 -37086.8066 311.5048 -61599.0504 -36904.7713 311.4248 78.1492 87.2666 349590.5286 29.7816 29.7706 LDB: ============= START OF LOAD BALANCING ============== 69000.4 LDB: ============== END OF LOAD BALANCING =============== 69000.4 LDB: =============== DONE WITH MIGRATION ================ 69000.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69000.8 LDB: Largest compute 2527 load 0.044739 is 13.5% of average load 0.331336 LDB: Average compute 0.012486 is 3.8% of average load 0.331336 LDB: TIME 69000.8 LOAD: AVG 0.331336 MAX 0.366067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69000.8 LOAD: AVG 0.331336 MAX 0.366067 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69000.8 LOAD: AVG 0.331336 MAX 0.349846 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69000.8 LDB: =============== DONE WITH MIGRATION ================ 69000.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45814000 -244.211 63.4794 -79.0809 63.4794 202.613 43.9127 -79.0809 43.9127 397.797 GPRESSURE: 45814000 -105.763 139.926 -123.026 -90.8092 231.102 13.5984 -190.742 228.986 281.371 PRESSAVG: 45814000 -43.4746 -23.8039 -71.6553 -23.8039 48.2494 -9.74705 -71.6553 -9.74705 -8.17985 GPRESSAVG: 45814000 -42.3844 -22.0329 -71.5705 -24.5805 47.1097 -10.3604 -72.0658 -9.48527 -8.56064 TIMING: 45814000 CPU: 69001.1, 0.00969549/step Wall: 69001.1, 0.00969548/step, 11.2737 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45814000 1934.6164 10427.8775 6909.5262 81.2735 -81440.3541 498.5751 0.0000 0.0000 24500.3801 -37088.1054 311.3540 -61588.4854 -36909.1790 310.0390 118.7331 135.5700 350270.8387 -1.1350 -1.2784 PRESSURE: 45814500 63.2914 112.395 -82.1513 112.395 384.783 -225.099 -82.1513 -225.099 261.138 GPRESSURE: 45814500 14.524 62.8191 -114.638 81.466 487.079 -196.784 -105.232 -548.005 296.198 PRESSAVG: 45814500 -94.7036 -8.79927 -36.7135 -8.79927 49.9752 -28.4268 -36.7135 -28.4268 20.4335 GPRESSAVG: 45814500 -95.4503 -8.36559 -37.0999 -8.48753 51.8968 -27.4404 -35.0625 -29.0744 22.356 TIMING: 45814500 CPU: 69005.9, 0.00965199/step Wall: 69005.9, 0.009652/step, 11.2218 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45814500 1959.1195 10492.7905 6917.3817 84.3446 -81739.4704 788.6586 0.0000 0.0000 24596.5373 -36900.6383 312.5760 -61497.1755 -36719.1588 310.9385 236.4040 265.9336 349147.4270 -8.0983 -7.0659 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 38.2524 -34.7279 3.12851 -34.7279 -59.0922 200.861 3.12851 200.861 456.471 GPRESSURE: 45815000 68.8883 24.7336 94.4292 -149.478 114.294 247.649 -198.775 200.867 292.474 PRESSAVG: 45815000 -45.8768 -20.4033 -18.0016 -20.4033 25.5314 15.6454 -18.0016 15.6454 -7.30306 GPRESSAVG: 45815000 -46.1992 -18.0134 -18.9076 -21.846 24.3196 16.7045 -19.0504 16.2812 -7.45354 TIMING: 45815000 CPU: 69010.8, 0.00974019/step Wall: 69010.8, 0.00974019/step, 11.323 hours remaining, 3951.605469 MB of memory 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 1868.0149 10469.4861 6886.3701 89.9591 -81520.1822 585.1734 0.0000 0.0000 24232.7453 -37388.4333 307.9529 -61621.1786 -37212.1290 309.8811 145.2103 158.5520 348283.5324 -9.2162 -9.7777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45815000 LDB: ============= START OF LOAD BALANCING ============== 69015.9 LDB: ============== END OF LOAD BALANCING =============== 69015.9 LDB: =============== DONE WITH MIGRATION ================ 69015.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69016.3 LDB: Largest compute 2527 load 0.044763 is 13.5% of average load 0.330845 LDB: Average compute 0.012494 is 3.8% of average load 0.330845 LDB: TIME 69016.3 LOAD: AVG 0.330845 MAX 0.353939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69016.3 LOAD: AVG 0.330845 MAX 0.353939 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69016.3 LOAD: AVG 0.330845 MAX 0.34963 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69016.3 LDB: =============== DONE WITH MIGRATION ================ 69016.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45815500 127.072 -163.863 -134.626 -163.863 77.189 -192.536 -134.626 -192.536 1065.21 GPRESSURE: 45815500 223.173 -235.214 -110.126 -32.5955 173.73 -102.719 -182.627 -17.5233 924.623 PRESSAVG: 45815500 -69.2345 0.192074 -22.1097 0.192074 63.7316 -31.1662 -22.1097 -31.1662 -2.92647 GPRESSAVG: 45815500 -67.2808 -0.500542 -22.4074 1.57921 64.0042 -31.3035 -19.481 -32.9145 -4.69462 TIMING: 45815500 CPU: 69015.7, 0.00971192/step Wall: 69015.7, 0.00971192/step, 11.2888 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45815500 1912.5477 10470.5644 6884.7971 84.5404 -81854.1479 761.6163 0.0000 0.0000 24421.5352 -37318.5468 310.3520 -61740.0820 -37136.5923 309.5983 423.1580 440.5085 348804.9350 -2.8098 -2.6571 PRESSURE: 45816000 -393.425 130.675 205.719 130.675 -172.568 171.666 205.719 171.666 -391.031 GPRESSURE: 45816000 -363.892 -69.3258 228.891 -29.5804 -208.532 131.586 48.8516 228.419 -272.527 PRESSAVG: 45816000 38.2221 7.00412 -14.1231 7.00412 27.3318 -14.7978 -14.1231 -14.7978 17.6725 GPRESSAVG: 45816000 37.6286 6.75979 -14.4742 5.64261 26.0842 -14.4589 -15.2874 -16.6695 18.2276 TIMING: 45816000 CPU: 69020.5, 0.0096328/step Wall: 69020.5, 0.0096328/step, 11.1955 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45816000 2030.8199 10408.5886 6852.9650 83.5246 -81617.6964 629.4510 0.0000 0.0000 24249.8251 -37362.5223 308.1699 -61612.3473 -37184.2774 309.4250 -319.0081 -281.6502 349540.0536 27.7422 27.3135 PRESSURE: 45816500 106.83 -81.4726 121.651 -81.4726 268.338 209.754 121.651 209.754 969.303 GPRESSURE: 45816500 280.899 -104.107 100.232 -34.7065 299.941 139.518 169.609 339.396 793.611 PRESSAVG: 45816500 -25.7025 -29.7091 17.2016 -29.7091 -9.071 -14.0668 17.2016 -14.0668 2.30823 GPRESSAVG: 45816500 -26.5897 -30.1622 18.6416 -27.9356 -8.39981 -14.2287 16.3668 -12.1945 2.20202 TIMING: 45816500 CPU: 69025.3, 0.00966514/step Wall: 69025.3, 0.00966514/step, 11.2317 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45816500 1912.5831 10586.1640 6847.5944 82.0198 -81660.7741 834.7905 0.0000 0.0000 24420.3170 -36977.3053 310.3366 -61397.6223 -36802.7551 309.9646 448.1570 458.1504 349636.5107 -10.8218 -10.9292 LDB: ============= START OF LOAD BALANCING ============== 69031.4 LDB: ============== END OF LOAD BALANCING =============== 69031.4 LDB: =============== DONE WITH MIGRATION ================ 69031.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69031.8 LDB: Largest compute 95 load 0.044469 is 13.4% of average load 0.333052 LDB: Average compute 0.012477 is 3.7% of average load 0.333052 LDB: TIME 69031.8 LOAD: AVG 0.333052 MAX 0.358005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69031.8 LOAD: AVG 0.333052 MAX 0.358005 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69031.8 LOAD: AVG 0.333052 MAX 0.352187 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69031.8 LDB: =============== DONE WITH MIGRATION ================ 69031.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45817000 37.0126 -10.1682 251.077 -10.1682 124.736 143.515 251.077 143.515 288.66 GPRESSURE: 45817000 17.9747 2.50183 397.444 -47.7489 110.804 183.175 142.999 121.724 340.33 PRESSAVG: 45817000 42.5151 -36.8201 1.33171 -36.8201 0.993512 31.9656 1.33171 31.9656 12.309 GPRESSAVG: 45817000 41.8313 -37.5735 0.709162 -38.5141 2.25768 31.5262 2.0766 31.1856 12.7696 TIMING: 45817000 CPU: 69030.2, 0.00972337/step Wall: 69030.2, 0.00972337/step, 11.298 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45817000 1974.1441 10450.7888 6907.7861 89.7154 -81841.8725 868.9637 0.0000 0.0000 24731.8866 -36818.5878 314.2960 -61550.4744 -36640.1034 311.4991 150.1362 156.3695 348928.6850 18.6059 18.9529 PRESSURE: 45817500 -32.2417 67.7186 -215.766 67.7186 263.546 291.616 -215.766 291.616 -218.043 GPRESSURE: 45817500 -41.6041 -23.2364 -227.791 28.0267 142.087 125.874 -203.79 264.931 -63.5334 PRESSAVG: 45817500 -19.5407 12.0236 -3.70768 12.0236 11.3563 48.9566 -3.70768 48.9566 0.263656 GPRESSAVG: 45817500 -20.5597 10.5784 -4.11868 12.8104 10.0518 48.9877 -3.50649 47.4695 2.12408 TIMING: 45817500 CPU: 69035, 0.00960941/step Wall: 69035, 0.00960941/step, 11.1643 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45817500 1915.4634 10491.1656 6898.5026 94.3915 -81702.3763 727.0703 0.0000 0.0000 24535.1253 -37040.6574 311.7956 -61575.7828 -36868.0669 311.1635 4.4204 12.3166 350353.2534 -2.6403 -2.7946 PRESSURE: 45818000 -338.077 -71.9676 -169.495 -71.9676 -348.472 -310.249 -169.495 -310.249 -258.731 GPRESSURE: 45818000 -285.031 -166.145 -68.2427 59.8532 -321.08 -279.524 7.43667 -300.875 -229.176 PRESSAVG: 45818000 -67.4747 -34.7197 -30.8161 -34.7197 44.9259 1.51018 -30.8161 1.51018 -10.7145 GPRESSAVG: 45818000 -66.8097 -34.6012 -29.4883 -35.2793 45.3004 2.27021 -32.3476 3.02979 -11.2745 TIMING: 45818000 CPU: 69039.8, 0.00963534/step Wall: 69039.8, 0.00963535/step, 11.1931 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45818000 1943.3489 10480.0023 6857.8851 98.0284 -81637.4407 756.8461 0.0000 0.0000 24128.3637 -37372.9661 306.6264 -61501.3298 -37208.8428 310.4925 -315.0933 -278.4290 350975.2977 -11.0877 -10.9279 PRESSURE: 45818500 -393.602 -303.54 -194.719 -303.54 -4.79155 173.477 -194.719 173.477 -476.202 GPRESSURE: 45818500 -421.01 -149.507 -314.051 -402.273 17.7019 243.943 -41.7614 25.6088 -483.511 PRESSAVG: 45818500 -0.62868 4.9499 -0.45124 4.9499 -8.35053 -65.969 -0.45124 -65.969 2.02705 GPRESSAVG: 45818500 -1.76383 4.17652 -1.85535 4.16763 -7.68777 -66.3869 0.497136 -62.3736 1.18416 TIMING: 45818500 CPU: 69044.6, 0.00965748/step Wall: 69044.6, 0.00965748/step, 11.2174 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45818500 1872.6229 10521.9406 6878.5784 96.2692 -81595.2803 640.6211 0.0000 0.0000 24261.1292 -37324.1189 308.3136 -61585.2481 -37146.4443 309.5420 -291.5321 -295.6064 351525.4767 -2.3174 -2.7558 LDB: ============= START OF LOAD BALANCING ============== 69046.8 LDB: ============== END OF LOAD BALANCING =============== 69046.8 LDB: =============== DONE WITH MIGRATION ================ 69046.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69047.2 LDB: Largest compute 95 load 0.044725 is 13.6% of average load 0.329430 LDB: Average compute 0.012413 is 3.8% of average load 0.329430 LDB: TIME 69047.2 LOAD: AVG 0.32943 MAX 0.357019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69047.2 LOAD: AVG 0.32943 MAX 0.357019 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69047.2 LOAD: AVG 0.32943 MAX 0.348435 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69047.2 LDB: =============== DONE WITH MIGRATION ================ 69047.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45819000 119.981 -245.135 -20.6983 -245.135 450.398 -20.5982 -20.6983 -20.5982 779.676 GPRESSURE: 45819000 217.892 -67.681 -70.7467 -197.971 454.987 -124.35 -55.2115 1.56904 696.532 PRESSAVG: 45819000 6.35768 14.0252 -65.848 14.0252 58.6128 -34.2493 -65.848 -34.2493 -1.96981 GPRESSAVG: 45819000 7.2699 13.2258 -66.5475 15.5908 59.0142 -33.6374 -65.2726 -33.9825 -2.86237 TIMING: 45819000 CPU: 69049.4, 0.00965495/step Wall: 69049.4, 0.00965495/step, 11.2131 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45819000 1887.0565 10399.0404 6889.7015 102.3592 -81722.0522 800.0056 0.0000 0.0000 24491.9136 -37151.9754 311.2464 -61643.8891 -36970.4271 309.5917 450.0183 456.4705 348822.2813 21.0002 21.1406 PRESSURE: 45819500 234.976 -311.019 620.137 -311.019 -117.536 265.818 620.137 265.818 -417.932 GPRESSURE: 45819500 361.487 -310.22 591.697 -368.857 -206.128 111.529 443.688 148.52 -417.943 PRESSAVG: 45819500 13.3811 -60.3821 4.23439 -60.3821 -24.5898 -19.6102 4.23439 -19.6102 15.7829 GPRESSAVG: 45819500 12.9446 -60.0776 3.86619 -61.7283 -24.3842 -19.2147 5.80685 -19.7201 15.4063 TIMING: 45819500 CPU: 69054.3, 0.00970658/step Wall: 69054.3, 0.00970658/step, 11.2718 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45819500 1897.1459 10559.5897 6836.6790 104.3057 -81502.5925 717.2511 0.0000 0.0000 24363.8442 -37023.7769 309.6189 -61387.6211 -36851.1500 310.2758 -100.1642 -87.5279 349980.1010 1.5247 1.3222 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 55.4571 -311.943 255.213 -311.943 -29.7874 268.012 255.213 268.012 -13.5126 GPRESSURE: 45820000 136.286 -243.972 169.553 -268.121 -44.7735 250.078 10.8236 281.552 -16.082 PRESSAVG: 45820000 38.4394 -24.9729 4.84008 -24.9729 -29.5425 -17.371 4.84008 -17.371 -7.84492 GPRESSAVG: 45820000 37.8672 -26.0469 5.15339 -23.0601 -30.5987 -17.8985 2.90486 -18.5912 -7.21956 TIMING: 45820000 CPU: 69059.2, 0.00971091/step Wall: 69059.2, 0.00971091/step, 11.2754 hours remaining, 3951.605469 MB of memory 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 1914.3175 10289.4242 6903.2425 80.6699 -81642.4540 723.3746 0.0000 0.0000 24514.5073 -37216.9179 311.5335 -61731.4252 -37045.1779 309.6346 4.0524 25.1435 350940.4862 0.3506 0.0163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45820000 LDB: ============= START OF LOAD BALANCING ============== 69062.3 LDB: ============== END OF LOAD BALANCING =============== 69062.3 LDB: =============== DONE WITH MIGRATION ================ 69062.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69062.7 LDB: Largest compute 2527 load 0.044104 is 13.3% of average load 0.331149 LDB: Average compute 0.012462 is 3.8% of average load 0.331149 LDB: TIME 69062.7 LOAD: AVG 0.331149 MAX 0.357818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69062.7 LOAD: AVG 0.331149 MAX 0.357818 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69062.7 LOAD: AVG 0.331149 MAX 0.349931 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69062.7 LDB: =============== DONE WITH MIGRATION ================ 69062.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45820500 -237.402 75.6214 196.5 75.6214 117.562 -244.876 196.5 -244.876 235.466 GPRESSURE: 45820500 -164.547 107.072 165.737 14.8108 172.436 -142.407 157.912 -366.027 224.517 PRESSAVG: 45820500 1.20594 -45.3322 -8.47296 -45.3322 -43.2582 -13.097 -8.47296 -13.097 1.20265 GPRESSAVG: 45820500 0.324517 -46.0039 -6.3859 -46.0299 -40.138 -13.5197 -9.00433 -12.5992 -0.457295 TIMING: 45820500 CPU: 69064, 0.00972272/step Wall: 69064, 0.00972272/step, 11.2878 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45820500 1899.9872 10501.0734 6848.0602 87.3436 -81603.8020 719.4673 0.0000 0.0000 24275.3663 -37272.5040 308.4945 -61547.8702 -37097.4157 310.1085 38.5421 77.4687 350926.7594 -13.6165 -13.4236 PRESSURE: 45821000 353.04 135.138 54.3968 135.138 544.523 -144.988 54.3968 -144.988 96.0153 GPRESSURE: 45821000 256.953 112.809 21.9168 65.9181 629.481 -89.4182 -27.9355 -141.46 199.798 PRESSAVG: 45821000 14.534 -73.9908 2.53527 -73.9908 22.8291 -24.7039 2.53527 -24.7039 -28.1168 GPRESSAVG: 45821000 15.0241 -73.7399 3.24969 -73.9059 22.0437 -24.2968 3.25478 -25.4855 -26.752 TIMING: 45821000 CPU: 69068.8, 0.00966083/step Wall: 69068.8, 0.00966083/step, 11.2146 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45821000 1870.6280 10484.4917 6783.5312 95.3151 -81729.2162 734.6328 0.0000 0.0000 24676.2699 -37084.3474 313.5892 -61760.6173 -36900.5272 310.0200 331.1930 362.0771 349192.8738 3.0821 3.4386 PRESSURE: 45821500 -296.598 188.161 21.4966 188.161 -113.441 120.329 21.4966 120.329 51.6196 GPRESSURE: 45821500 -312.338 43.0662 49.6008 283.108 -80.9532 148.47 -68.8055 -1.90542 133.789 PRESSAVG: 45821500 -54.3073 -99.0131 -8.77381 -99.0131 32.5458 9.06457 -8.77381 9.06457 13.738 GPRESSAVG: 45821500 -54.2838 -96.1346 -8.40185 -99.0333 32.8278 10.5543 -9.25488 9.62884 13.4454 TIMING: 45821500 CPU: 69073.7, 0.00967553/step Wall: 69073.7, 0.00967553/step, 11.2303 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45821500 1948.4087 10602.0899 6821.7535 90.5028 -81336.1336 504.3861 0.0000 0.0000 24492.5710 -36876.4216 311.2548 -61368.9926 -36688.9567 311.2388 -119.4730 -86.5009 348806.0372 -2.6745 -2.6702 LDB: ============= START OF LOAD BALANCING ============== 69077.8 LDB: ============== END OF LOAD BALANCING =============== 69077.8 LDB: =============== DONE WITH MIGRATION ================ 69077.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69078.2 LDB: Largest compute 2527 load 0.043305 is 13.1% of average load 0.329926 LDB: Average compute 0.012507 is 3.8% of average load 0.329926 LDB: TIME 69078.2 LOAD: AVG 0.329926 MAX 0.36017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69078.2 LOAD: AVG 0.329926 MAX 0.36017 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69078.2 LOAD: AVG 0.329926 MAX 0.347026 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69078.2 LDB: =============== DONE WITH MIGRATION ================ 69078.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45822000 43.8706 -185.9 238.235 -185.9 -423.302 26.2271 238.235 26.2271 -13.0295 GPRESSURE: 45822000 50.9075 -234.717 262.136 25.7754 -289.664 89.6343 249.844 153.058 -69.3462 PRESSAVG: 45822000 34.8472 -30.4987 -44.4963 -30.4987 -20.2153 2.54172 -44.4963 2.54173 12.4492 GPRESSAVG: 45822000 35.1203 -31.728 -43.8101 -29.5563 -18.6115 1.89212 -45.521 1.40536 11.138 TIMING: 45822000 CPU: 69078.5, 0.00972229/step Wall: 69078.5, 0.00972229/step, 11.2833 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45822000 1952.7541 10554.9573 6856.9588 89.2425 -81561.5626 489.7567 0.0000 0.0000 24337.0640 -37280.8292 309.2786 -61617.8932 -37103.7201 310.7281 -130.8204 -102.7008 349158.2948 9.0270 9.2156 PRESSURE: 45822500 193.964 -84.5784 -177.065 -84.5784 -84.5497 22.1496 -177.065 22.1496 489.304 GPRESSURE: 45822500 126.644 -110.025 16.2979 95.3652 206.333 -29.2078 -289.979 86.0784 300.088 PRESSAVG: 45822500 15.1184 -43.2084 -43.8294 -43.2084 -91.4994 56.3292 -43.8294 56.3292 -22.3735 GPRESSAVG: 45822500 15.8356 -41.5962 -43.5041 -40.8475 -91.7835 59.3077 -43.1104 54.5092 -22.1394 TIMING: 45822500 CPU: 69083.4, 0.00962666/step Wall: 69083.4, 0.00962666/step, 11.1709 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45822500 1917.5214 10455.9948 6868.2044 76.4505 -81557.4798 539.6593 0.0000 0.0000 24255.7267 -37443.9227 308.2449 -61699.6494 -37264.8070 309.3260 199.5726 211.0218 348871.0241 -32.9182 -32.6958 PRESSURE: 45823000 275.171 -312.864 -175.955 -312.864 -313.152 5.61209 -175.955 5.61209 290.426 GPRESSURE: 45823000 344.056 -275.131 -201.285 -278.482 -201.416 -138.537 -133.319 -90.2247 166.332 PRESSAVG: 45823000 -39.7129 -58.2947 13.8535 -58.2947 60.0985 0.0333521 13.8535 0.0333521 25.3414 GPRESSAVG: 45823000 -38.5744 -58.4121 14.6915 -58.3348 57.9212 -1.10404 14.3181 1.08793 24.219 TIMING: 45823000 CPU: 69088.2, 0.00970217/step Wall: 69088.2, 0.00970217/step, 11.2572 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45823000 1857.9401 10473.3465 6834.2016 93.1958 -81967.4439 814.9419 0.0000 0.0000 24456.4398 -37437.3782 310.7956 -61893.8180 -37249.7680 308.2017 84.1482 102.9910 349518.8719 15.2424 14.5220 LDB: ============= START OF LOAD BALANCING ============== 69093.3 LDB: ============== END OF LOAD BALANCING =============== 69093.3 LDB: =============== DONE WITH MIGRATION ================ 69093.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69093.7 LDB: Largest compute 2527 load 0.043550 is 13.2% of average load 0.329529 LDB: Average compute 0.012462 is 3.8% of average load 0.329529 LDB: TIME 69093.7 LOAD: AVG 0.329529 MAX 0.350698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69093.7 LOAD: AVG 0.329529 MAX 0.350698 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69093.7 LOAD: AVG 0.329529 MAX 0.348899 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69093.7 LDB: =============== DONE WITH MIGRATION ================ 69093.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45823500 212.294 34.1212 -3.54479 34.1212 -115.752 -374.111 -3.54479 -374.111 212.247 GPRESSURE: 45823500 248.104 -30.7542 13.6918 111.204 -103.754 -413.709 249.989 -254.68 260.95 PRESSAVG: 45823500 -5.93045 -56.9972 8.071 -56.9972 -17.0918 41.562 8.071 41.562 -15.725 GPRESSAVG: 45823500 -7.23753 -56.5993 8.74006 -54.8107 -17.3812 42.4422 8.06965 40.4843 -16.3876 TIMING: 45823500 CPU: 69093, 0.00966437/step Wall: 69093, 0.00966437/step, 11.212 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45823500 1886.6760 10321.0365 6897.0924 98.5421 -81399.9681 584.6321 0.0000 0.0000 24245.2808 -37366.7082 308.1122 -61611.9890 -37188.9132 309.0874 102.9296 135.0999 349855.3306 -12.9158 -13.6687 PRESSURE: 45824000 136.624 42.746 -79.7061 42.746 -13.9893 6.07704 -79.7061 6.07704 80.1018 GPRESSURE: 45824000 4.19406 -80.1102 -127.341 57.9455 200.782 -127.779 -46.3553 86.6382 45.7988 PRESSAVG: 45824000 -19.0918 -7.28347 -39.48 -7.28347 26.242 -15.0864 -39.48 -15.0864 -14.6672 GPRESSAVG: 45824000 -19.6469 -7.79218 -41.4518 -7.29771 25.832 -16.5085 -38.3838 -14.5599 -14.9241 TIMING: 45824000 CPU: 69097.9, 0.00963666/step Wall: 69097.9, 0.00963666/step, 11.1785 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45824000 1914.0286 10558.2629 6916.2162 90.2212 -81614.5916 539.9680 0.0000 0.0000 24317.5806 -37278.3141 309.0310 -61595.8947 -37104.7612 308.8142 67.5790 83.5917 348597.2021 -2.5057 -2.9130 PRESSURE: 45824500 7.6558 -421.958 198.081 -421.958 -247.653 84.1079 198.081 84.1079 -590.962 GPRESSURE: 45824500 -82.9507 -290.912 176.438 -372.874 -236.873 33.0676 205.288 216.371 -426.147 PRESSAVG: 45824500 24.0311 5.01153 -47.0627 5.01153 -32.4235 -3.69095 -47.0627 -3.69095 38.3136 GPRESSAVG: 45824500 23.4444 7.54621 -47.0821 5.31907 -33.135 -2.48636 -46.7405 -3.54764 38.2904 TIMING: 45824500 CPU: 69102.7, 0.00967782/step Wall: 69102.7, 0.00967782/step, 11.2249 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45824500 1919.3844 10427.4581 6893.6766 83.6382 -81548.3612 577.3614 0.0000 0.0000 24244.3327 -37402.5097 308.1001 -61646.8424 -37218.5675 308.8627 -276.9865 -248.6570 348975.9725 9.9737 9.5332 LDB: ============= START OF LOAD BALANCING ============== 69108.8 LDB: ============== END OF LOAD BALANCING =============== 69108.8 LDB: =============== DONE WITH MIGRATION ================ 69108.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69109.2 LDB: Largest compute 95 load 0.042812 is 13.0% of average load 0.329191 LDB: Average compute 0.012462 is 3.8% of average load 0.329191 LDB: TIME 69109.2 LOAD: AVG 0.329191 MAX 0.353275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69109.2 LOAD: AVG 0.329191 MAX 0.353275 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69109.2 LOAD: AVG 0.329191 MAX 0.34813 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69109.2 LDB: =============== DONE WITH MIGRATION ================ 69109.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45825000 -216.843 198.377 59.8061 198.377 161.298 -8.0972 59.8061 -8.0972 -228.682 GPRESSURE: 45825000 -189.819 245.677 31.3502 272.854 137.151 46.0121 24.9319 20.5612 -179.69 PRESSAVG: 45825000 -15.7091 -44.8845 26.3259 -44.8845 26.9899 67.7773 26.3259 67.7773 12.4816 GPRESSAVG: 45825000 -15.5723 -45.8085 27.2114 -44.1707 27.6307 68.3549 26.1804 68.4353 11.0691 TIMING: 45825000 CPU: 69107.6, 0.009794/step Wall: 69107.6, 0.009794/step, 11.3583 hours remaining, 3951.605469 MB of memory 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 1872.3808 10521.6909 6893.4604 85.3583 -81555.0673 506.9724 0.0000 0.0000 24326.9871 -37348.2174 309.1505 -61675.2045 -37182.8902 309.1371 -94.7426 -77.4528 349859.6178 7.9208 7.7092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45825000 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: 45825500 -193.432 121.677 387.48 121.677 -153.376 -179.597 387.48 -179.597 -38.7065 GPRESSURE: 45825500 -114.625 190.16 292.557 32.6941 -296.375 -129.243 291.763 -55.0473 22.5173 PRESSAVG: 45825500 -27.1818 -5.82283 8.38714 -5.82283 19.5401 45.5609 8.38714 45.5609 -9.34369 GPRESSAVG: 45825500 -27.2924 -5.50265 6.46195 -6.9434 17.7051 44.783 10.0671 45.9222 -8.95797 TIMING: 45825500 CPU: 69112.5, 0.00973831/step Wall: 69112.5, 0.00973831/step, 11.2924 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45825500 1897.1094 10487.7239 6873.9012 85.2110 -81445.8279 613.0325 0.0000 0.0000 24216.3119 -37272.5380 307.7440 -61488.8499 -37096.5526 309.6101 -128.5050 -129.4945 351551.6027 -5.6618 -6.1818 PRESSURE: 45826000 -284.457 478.167 -167.766 478.167 -140.25 -4.94703 -167.766 -4.94702 -398.513 GPRESSURE: 45826000 -278.522 349.748 -177.491 451.891 -33.8303 7.73267 -102.129 24.2281 -410.097 PRESSAVG: 45826000 -30.4518 10.6726 -31.9546 10.6726 12.9721 4.01647 -31.9546 4.01647 -34.8444 GPRESSAVG: 45826000 -29.9069 12.3095 -30.7055 11.6947 14.3279 3.56404 -32.6716 2.90306 -35.7323 TIMING: 45826000 CPU: 69117.3, 0.00968883/step Wall: 69117.3, 0.00968884/step, 11.2337 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45826000 1888.9554 10457.9042 6831.2362 104.4580 -81418.5580 619.6754 0.0000 0.0000 24449.3766 -37066.9521 310.7059 -61516.3287 -36894.2743 310.7255 -274.4067 -240.8165 349509.3732 -17.4414 -17.1038 PRESSURE: 45826500 232.233 -161.035 -290.277 -161.035 348.964 87.3317 -290.277 87.3317 153.716 GPRESSURE: 45826500 337.919 -136.366 -217.564 -196.614 338.561 68.238 -295.412 145.085 157.049 PRESSAVG: 45826500 2.77358 -7.83675 -21.8625 -7.83675 -5.37211 27.8275 -21.8625 27.8275 11.6828 GPRESSAVG: 45826500 2.32598 -8.5625 -22.5267 -7.85704 -6.01331 25.8972 -23.3107 28.3833 10.6158 TIMING: 45826500 CPU: 69122.1, 0.00965213/step Wall: 69122.1, 0.00965213/step, 11.1898 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45826500 1954.9942 10446.2551 6894.9437 102.6712 -81716.9316 756.5999 0.0000 0.0000 24570.0653 -36991.4022 312.2396 -61561.4675 -36813.2378 310.6487 244.9711 277.8429 348930.5550 3.0281 2.3095 LDB: ============= START OF LOAD BALANCING ============== 69124.3 LDB: ============== END OF LOAD BALANCING =============== 69124.3 LDB: =============== DONE WITH MIGRATION ================ 69124.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69124.7 LDB: Largest compute 95 load 0.045479 is 13.8% of average load 0.330427 LDB: Average compute 0.012473 is 3.8% of average load 0.330427 LDB: TIME 69124.7 LOAD: AVG 0.330427 MAX 0.358984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69124.7 LOAD: AVG 0.330427 MAX 0.358984 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69124.7 LOAD: AVG 0.330427 MAX 0.348328 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69124.7 LDB: =============== DONE WITH MIGRATION ================ 69124.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45827000 -321.24 331.084 -281.997 331.084 31.016 299.237 -281.997 299.237 -96.6871 GPRESSURE: 45827000 -253.571 456.463 -216.287 304.016 31.9571 214.761 -247.351 313.15 -122.82 PRESSAVG: 45827000 41.687 12.8405 -57.8184 12.8405 -8.85761 40.5814 -57.8184 40.5814 -11.5351 GPRESSAVG: 45827000 42.8996 11.4918 -57.6645 12.3805 -7.7883 40.5978 -57.1738 41.1943 -11.186 TIMING: 45827000 CPU: 69127, 0.0097131/step Wall: 69127, 0.0097131/step, 11.2591 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45827000 1916.7417 10417.4772 6866.1817 102.5969 -81732.9399 693.7736 0.0000 0.0000 24452.0226 -37284.1461 310.7395 -61736.1687 -37099.4875 310.9227 -128.9702 -114.8114 349406.2651 7.0981 7.9751 PRESSURE: 45827500 103.606 56.5489 -370.035 56.5489 -232.445 62.949 -370.035 62.949 643.876 GPRESSURE: 45827500 153.161 57.9252 -490.254 -45.6468 -126.725 -72.7366 -258.653 -48.4163 499.611 PRESSAVG: 45827500 32.6698 16.2886 -28.6166 16.2886 0.869416 -17.3518 -28.6166 -17.3518 29.1038 GPRESSAVG: 45827500 32.6568 17.8161 -28.8953 15.8738 -0.00379551 -16.6904 -29.7225 -21.0144 28.6832 TIMING: 45827500 CPU: 69131.8, 0.00970774/step Wall: 69131.8, 0.00970774/step, 11.2515 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45827500 1921.9740 10535.7666 6799.2141 82.2378 -81446.7985 631.6170 0.0000 0.0000 24265.4732 -37210.5159 308.3688 -61475.9890 -37041.9162 309.4338 171.6786 175.3490 350003.7137 20.8810 20.4454 PRESSURE: 45828000 358.352 -13.3364 153.924 -13.3364 165.65 219.949 153.924 219.949 65.2171 GPRESSURE: 45828000 388.809 -17.2316 65.3273 -61.7053 140.484 170.526 195.906 307.676 68.2393 PRESSAVG: 45828000 56.7424 -36.3701 -8.31149 -36.3701 -20.8367 26.261 -8.31149 26.261 -25.6954 GPRESSAVG: 45828000 57.7748 -36.5529 -7.12554 -34.7269 -21.2084 26.217 -10.4468 24.9978 -25.5048 TIMING: 45828000 CPU: 69136.7, 0.00964615/step Wall: 69136.7, 0.00964615/step, 11.1788 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45828000 1881.1849 10474.8180 6819.1555 97.2251 -81782.9316 805.4666 0.0000 0.0000 24336.9977 -37368.0837 309.2777 -61705.0814 -37190.3694 309.2078 196.4063 199.1777 348306.0090 3.4034 3.6872 LDB: ============= START OF LOAD BALANCING ============== 69139.8 LDB: ============== END OF LOAD BALANCING =============== 69139.8 LDB: =============== DONE WITH MIGRATION ================ 69139.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69140.2 LDB: Largest compute 95 load 0.044492 is 13.5% of average load 0.330375 LDB: Average compute 0.012470 is 3.8% of average load 0.330375 LDB: TIME 69140.2 LOAD: AVG 0.330375 MAX 0.353842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69140.2 LOAD: AVG 0.330375 MAX 0.353842 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69140.2 LOAD: AVG 0.330375 MAX 0.349991 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69140.2 LDB: =============== DONE WITH MIGRATION ================ 69140.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45828500 385.284 -132.765 -203.801 -132.765 260.328 36.6889 -203.801 36.6889 162.978 GPRESSURE: 45828500 439.67 -79.0887 -235.681 -128.105 226.48 -9.68523 -357.183 149.679 210.93 PRESSAVG: 45828500 100.122 -9.37688 -48.7777 -9.37688 -21.1012 -10.0037 -48.7777 -10.0037 -6.38809 GPRESSAVG: 45828500 99.1387 -7.7979 -46.3279 -11.5255 -20.5401 -9.41255 -48.9312 -10.5348 -6.90507 TIMING: 45828500 CPU: 69141.5, 0.00971093/step Wall: 69141.5, 0.00971093/step, 11.2525 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45828500 1886.6874 10343.8015 6902.7061 99.9993 -81387.9693 640.9981 0.0000 0.0000 24201.6302 -37312.1468 307.5575 -61513.7769 -37135.5383 309.0074 269.5299 292.3597 349572.2361 24.2109 23.8978 PRESSURE: 45829000 18.4201 198.855 -337.826 198.855 491.208 -187.68 -337.826 -187.68 677.747 GPRESSURE: 45829000 174.207 90.4119 -127.59 286.222 436.609 -37.4771 -361.004 -329.284 628.421 PRESSAVG: 45829000 43.8881 -17.6882 1.53769 -17.6882 -27.8773 -37.7695 1.53769 -37.7695 8.23781 GPRESSAVG: 45829000 44.9378 -18.5493 3.61321 -18.5061 -28.5317 -37.9059 3.58316 -35.7481 8.66855 TIMING: 45829000 CPU: 69146.4, 0.00968773/step Wall: 69146.4, 0.00968773/step, 11.2243 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45829000 1859.5224 10527.0005 6866.7355 89.2786 -81521.9314 723.0178 0.0000 0.0000 24377.9095 -37078.4672 309.7976 -61456.3767 -36893.2024 309.8148 395.7916 413.0792 350117.9414 8.0829 8.3582 PRESSURE: 45829500 -128.294 -23.4232 -177.469 -23.4232 104.511 -164.388 -177.469 -164.388 -194.359 GPRESSURE: 45829500 -105.539 29.7404 -4.2104 -156.515 139.816 -243.18 -224.371 -134.523 -179.844 PRESSAVG: 45829500 -38.9639 -30.7498 -51.0838 -30.7498 11.7136 -10.4274 -51.0838 -10.4274 -1.8788 GPRESSAVG: 45829500 -39.2504 -31.7627 -50.912 -32.1633 12.1677 -12.6659 -49.7659 -10.8058 -2.52654 TIMING: 45829500 CPU: 69151.2, 0.00963298/step Wall: 69151.2, 0.00963298/step, 11.1595 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45829500 1881.5114 10418.3818 6865.1246 97.5579 -81735.6868 788.4640 0.0000 0.0000 24618.8310 -37065.8161 312.8593 -61684.6471 -36881.0589 310.1359 -72.7138 -48.5222 350663.4947 -9.7097 -9.8697 LDB: ============= START OF LOAD BALANCING ============== 69155.3 LDB: ============== END OF LOAD BALANCING =============== 69155.3 LDB: =============== DONE WITH MIGRATION ================ 69155.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69155.7 LDB: Largest compute 95 load 0.044353 is 13.5% of average load 0.328906 LDB: Average compute 0.012428 is 3.8% of average load 0.328906 LDB: TIME 69155.7 LOAD: AVG 0.328906 MAX 0.35958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69155.7 LOAD: AVG 0.328906 MAX 0.35958 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69155.7 LOAD: AVG 0.328906 MAX 0.347328 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69155.7 LDB: =============== DONE WITH MIGRATION ================ 69155.7 Info: useSync: 1 useProxySync: 0 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 -528.286 -29.7776 -77.5263 -29.7776 -632.379 8.58065 -77.5263 8.58065 -329.439 GPRESSURE: 45830000 -460.128 48.6067 -121.558 80.367 -583.269 34.9212 -126.158 -122.401 -336.495 PRESSAVG: 45830000 38.5674 -9.16804 -78.0548 -9.16804 -18.3679 53.8733 -78.0548 53.8733 -6.75825 GPRESSAVG: 45830000 38.3944 -7.99695 -77.755 -8.27562 -17.863 57.1646 -76.851 54.4005 -6.38656 TIMING: 45830000 CPU: 69156, 0.00970371/step Wall: 69156, 0.00970371/step, 11.2401 hours remaining, 3951.605469 MB of memory 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 1988.2205 10499.7228 6877.2436 84.7444 -81288.3618 477.7939 0.0000 0.0000 24606.9745 -36753.6621 312.7086 -61360.6366 -36572.4658 311.0571 -496.7016 -459.9640 350968.0361 4.4804 4.7149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45830000 PRESSURE: 45830500 -319.483 216.819 -203.829 216.819 -607.636 215.899 -203.829 215.899 -181.592 GPRESSURE: 45830500 -139.791 312.979 -264.532 87.4109 -614.334 112.009 -205.066 327.46 -259.012 PRESSAVG: 45830500 12.6857 31.8423 -58.476 31.8423 5.6631 -3.26182 -58.476 -3.26182 9.20815 GPRESSAVG: 45830500 12.6016 31.0039 -57.5825 31.5123 6.72626 -3.56826 -59.1928 -3.17321 9.8363 TIMING: 45830500 CPU: 69160.9, 0.0097116/step Wall: 69160.9, 0.0097116/step, 11.2479 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45830500 1977.7048 10435.8415 6860.6096 89.8436 -81422.2684 475.0353 0.0000 0.0000 24437.2349 -37145.9988 310.5516 -61583.2336 -36969.6734 310.7838 -369.5702 -337.7125 349502.5206 9.1857 9.7214 PRESSURE: 45831000 56.0824 223.703 -195.363 223.703 179.36 -49.2013 -195.363 -49.2013 561.537 GPRESSURE: 45831000 105.198 192.891 -137.118 179.838 227.803 -1.53119 -2.16121 -209.177 471.813 PRESSAVG: 45831000 1.15504 3.60004 -70.803 3.60004 54.9405 10.3027 -70.803 10.3027 -11.813 GPRESSAVG: 45831000 -1.23778 2.80779 -71.5086 4.55335 55.374 9.83048 -72.741 10.6891 -11.0587 TIMING: 45831000 CPU: 69165.7, 0.00970179/step Wall: 69165.7, 0.00970179/step, 11.2352 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45831000 1912.0111 10420.6014 6846.2622 84.5735 -81620.4987 718.4622 0.0000 0.0000 24314.3764 -37324.2119 308.9903 -61638.5883 -37140.8283 309.7162 265.6600 268.2713 349316.5867 14.7608 14.3592 LDB: ============= START OF LOAD BALANCING ============== 69170.8 LDB: ============== END OF LOAD BALANCING =============== 69170.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69170.8 LDB: ============= START OF LOAD BALANCING ============== 69171.2 LDB: Largest compute 2745 load 0.042972 is 13.0% of average load 0.329683 LDB: Average compute 0.012453 is 3.8% of average load 0.329683 LDB: TIME 69171.2 LOAD: AVG 0.329683 MAX 0.354129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69171.2 LOAD: AVG 0.329683 MAX 0.354129 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69171.2 LOAD: AVG 0.329683 MAX 0.348651 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69171.2 LDB: =============== DONE WITH MIGRATION ================ 69171.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45831500 -314.715 212.807 56.1697 212.807 -30.783 100.555 56.1697 100.555 290.088 GPRESSURE: 45831500 -281.268 107.291 82.9136 160.467 -3.5705 344.292 186.444 36.9942 305.738 PRESSAVG: 45831500 -31.5498 30.9885 -75.8674 30.9885 14.1759 -7.44894 -75.8674 -7.44894 -4.15405 GPRESSAVG: 45831500 -29.8773 31.8157 -76.6271 29.1821 12.7746 -8.28713 -75.2022 -8.66229 -4.57094 TIMING: 45831500 CPU: 69170.6, 0.00973603/step Wall: 69170.6, 0.00973603/step, 11.2735 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45831500 1959.5254 10350.4841 6865.9493 88.9554 -81554.2610 640.5858 0.0000 0.0000 24357.7860 -37290.9750 309.5419 -61648.7610 -37112.5430 309.4399 -18.4698 6.9664 350207.0827 -7.1760 -7.2245 PRESSURE: 45832000 221.719 -11.8194 -197.972 -11.8194 -163.36 -212.404 -197.972 -212.404 217.288 GPRESSURE: 45832000 300.422 -65.8321 -59.4046 51.1405 -117.136 -222.661 -376.056 -191.873 182.17 PRESSAVG: 45832000 20.9243 -2.79347 -20.4795 -2.79347 35.016 21.1064 -20.4795 21.1064 38.3455 GPRESSAVG: 45832000 20.9917 -3.04197 -19.3354 -0.929088 34.8242 21.2361 -19.8277 18.7599 38.8261 TIMING: 45832000 CPU: 69175.5, 0.00976339/step Wall: 69175.5, 0.00976339/step, 11.3038 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45832000 1876.3772 10480.5650 6852.6307 88.3606 -81793.9472 739.4565 0.0000 0.0000 24431.5784 -37324.9788 310.4797 -61756.5572 -37139.7562 310.1689 91.8825 121.8187 351653.5609 31.4286 31.5473 PRESSURE: 45832500 -333.735 -148 -236.992 -148 -592.77 -213.723 -236.992 -213.723 -152.508 GPRESSURE: 45832500 -360.355 -117.003 -402.62 -151.942 -373.306 -146.445 -10.7067 -179.932 -282.853 PRESSAVG: 45832500 -38.5808 39.3427 -29.5479 39.3427 -27.9033 29.9147 -29.5479 29.9147 3.74383 GPRESSAVG: 45832500 -37.6347 39.8619 -29.0025 39.0997 -26.1402 26.0938 -29.8019 29.2918 4.20231 TIMING: 45832500 CPU: 69180.3, 0.00971198/step Wall: 69180.3, 0.00971198/step, 11.243 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45832500 1929.4791 10299.9907 6879.1146 82.1681 -81374.7701 508.2971 0.0000 0.0000 24303.4487 -37372.2718 308.8514 -61675.7205 -37195.1843 309.0828 -359.6710 -338.8376 350256.7170 -20.9134 -19.8576 LDB: ============= START OF LOAD BALANCING ============== 69186.4 LDB: ============== END OF LOAD BALANCING =============== 69186.4 LDB: =============== DONE WITH MIGRATION ================ 69186.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69186.8 LDB: Largest compute 2619 load 0.042706 is 12.9% of average load 0.331676 LDB: Average compute 0.012482 is 3.8% of average load 0.331676 LDB: TIME 69186.8 LOAD: AVG 0.331676 MAX 0.361418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69186.8 LOAD: AVG 0.331676 MAX 0.361418 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69186.8 LOAD: AVG 0.331676 MAX 0.350425 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69186.8 LDB: =============== DONE WITH MIGRATION ================ 69186.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45833000 409.019 106.165 -103.766 106.165 133.504 461.975 -103.766 461.975 85.6203 GPRESSURE: 45833000 489.342 71.1746 -64.5814 188.524 116.973 521.987 -25.7715 461.344 115.302 PRESSAVG: 45833000 29.8623 84.9224 -28.1967 84.9224 -40.0748 6.43962 -28.1967 6.43962 -31.4775 GPRESSAVG: 45833000 29.6893 82.0494 -28.8767 84.582 -38.9462 9.23396 -29.117 2.79711 -30.957 TIMING: 45833000 CPU: 69185.2, 0.00980273/step Wall: 69185.2, 0.00980273/step, 11.3467 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45833000 1888.5419 10368.7610 6874.8070 91.2423 -81609.0758 578.2294 0.0000 0.0000 24324.0550 -37483.4392 309.1133 -61807.4942 -37310.3565 308.5513 209.3810 240.5391 350069.3371 -13.8966 -13.4046 PRESSURE: 45833500 -17.8877 196.862 114.244 196.862 84.5733 -2.89641 114.244 -2.89641 571.434 GPRESSURE: 45833500 157.694 298.691 -48.3085 12.6354 -7.08241 -81.1652 -60.6052 29.9111 574.284 PRESSAVG: 45833500 -6.67317 26.4337 -7.89744 26.4337 -31.9619 -15.1043 -7.89744 -15.1043 -3.64264 GPRESSAVG: 45833500 -7.78323 28.5235 -8.98243 27.3258 -33.2503 -15.6918 -9.32686 -12.4778 -2.39257 TIMING: 45833500 CPU: 69190.1, 0.00965842/step Wall: 69190.1, 0.00965841/step, 11.1783 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45833500 1844.2767 10373.8506 6822.0589 88.2326 -81769.3109 720.2648 0.0000 0.0000 24411.5134 -37509.1138 310.2247 -61920.6273 -37335.3029 309.0334 212.7067 241.6320 351407.7862 -14.0926 -14.4754 PRESSURE: 45834000 -286.539 78.2358 153.489 78.2358 -324.556 297.706 153.489 297.706 -142.264 GPRESSURE: 45834000 -267.957 13.5698 85.8664 14.2606 -343.6 147.632 172.91 349.164 -76.8029 PRESSAVG: 45834000 -2.26939 -6.96635 34.1421 -6.96635 31.2416 -28.3102 34.1421 -28.3102 12.1559 GPRESSAVG: 45834000 -2.75729 -6.29545 33.8358 -9.33417 30.8566 -29.0617 33.407 -27.3916 12.9723 TIMING: 45834000 CPU: 69194.9, 0.00968903/step Wall: 69194.9, 0.00968903/step, 11.2124 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45834000 1854.3508 10559.6043 6884.0722 90.5928 -81688.2570 561.3420 0.0000 0.0000 24324.2572 -37414.0376 309.1158 -61738.2949 -37249.0865 308.7597 -251.1198 -229.4531 350843.4735 13.7093 13.6905 PRESSURE: 45834500 89.1074 -79.8101 94.985 -79.8101 -393.64 -176.863 94.985 -176.863 -249.705 GPRESSURE: 45834500 88.4994 34.4994 90.1846 -40.5464 -300.82 -75.5368 169.668 -206.803 -256.36 PRESSAVG: 45834500 39.2679 -4.85837 -16.4732 -4.85837 -69.3885 -36.6754 -16.4732 -36.6754 30.8902 GPRESSAVG: 45834500 42.5281 -3.37477 -14.9203 -3.76589 -72.4792 -36.247 -17.7355 -36.058 31.3692 TIMING: 45834500 CPU: 69199.8, 0.00970479/step Wall: 69199.8, 0.00970479/step, 11.2293 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45834500 1901.1827 10581.8765 6877.3132 87.6067 -81748.6023 747.7324 0.0000 0.0000 24426.0309 -37126.8598 310.4092 -61552.8907 -36952.2648 309.7993 -184.7461 -156.2267 350647.5582 0.2565 0.4727 LDB: ============= START OF LOAD BALANCING ============== 69202 LDB: ============== END OF LOAD BALANCING =============== 69202 LDB: =============== DONE WITH MIGRATION ================ 69202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69202.4 LDB: Largest compute 77 load 0.043963 is 13.4% of average load 0.328855 LDB: Average compute 0.012456 is 3.8% of average load 0.328855 LDB: TIME 69202.4 LOAD: AVG 0.328855 MAX 0.352186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69202.4 LOAD: AVG 0.328855 MAX 0.352186 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69202.4 LOAD: AVG 0.328855 MAX 0.347698 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69202.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69202.4 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 -155.721 103.21 -223.135 103.21 -127.069 -182.573 -223.135 -182.573 330.013 GPRESSURE: 45835000 -188.227 69.7546 -108.883 15.8652 -61.9978 -241.676 15.2323 -108.577 338.561 PRESSAVG: 45835000 40.6627 -13.7244 -9.69427 -13.7244 26.3814 1.16425 -9.69427 1.16425 14.8903 GPRESSAVG: 45835000 39.6402 -15.0212 -8.32579 -15.203 28.5863 1.97989 -7.67239 0.452718 13.7995 TIMING: 45835000 CPU: 69204.7, 0.00980343/step Wall: 69204.7, 0.00980343/step, 11.342 hours remaining, 3951.605469 MB of memory 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 1912.5318 10392.1930 6874.8254 88.5901 -81435.6831 467.6914 0.0000 0.0000 24401.1967 -37298.6548 310.0936 -61699.8515 -37124.5954 310.1982 15.7410 29.4454 349791.3366 27.3115 27.3420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45835000 PRESSURE: 45835500 -287.285 139.9 110.73 139.9 -259.87 260.113 110.73 260.113 -452.79 GPRESSURE: 45835500 -381.328 204.78 79.4549 -14.3399 -155.68 237.538 -143.1 182.007 -420.609 PRESSAVG: 45835500 91.2343 -84.4347 -67.8794 -84.4347 -38.163 -29.2725 -67.8794 -29.2725 -18.2296 GPRESSAVG: 45835500 90.4554 -85.2508 -67.6459 -84.3728 -38.3638 -28.6098 -69.8802 -28.2984 -17.8117 TIMING: 45835500 CPU: 69209.6, 0.00975636/step Wall: 69209.6, 0.00975636/step, 11.2862 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45835500 1934.2636 10561.9082 6817.0622 102.3754 -81360.1127 525.9980 0.0000 0.0000 24214.6945 -37203.8108 307.7235 -61418.5053 -37025.3465 309.3144 -333.3148 -319.2054 350599.6380 11.6139 11.4266 PRESSURE: 45836000 11.5136 -182.14 84.5185 -182.14 -576.997 -156.596 84.5185 -156.596 -256.084 GPRESSURE: 45836000 62.1315 -30.9359 43.4334 -121.213 -518.675 -210.773 24.7009 2.70182 -282.304 PRESSAVG: 45836000 10.0188 -53.9833 -51.3426 -53.9833 -24.0613 -71.4112 -51.3426 -71.4112 -14.7788 GPRESSAVG: 45836000 10.0055 -54.2123 -52.0375 -53.5398 -25.4713 -74.6025 -52.0563 -70.7037 -13.713 TIMING: 45836000 CPU: 69214.4, 0.00971632/step Wall: 69214.4, 0.00971632/step, 11.2385 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45836000 1929.2025 10443.7392 6903.7244 100.7797 -81674.2400 693.0378 0.0000 0.0000 24275.3940 -37328.3625 308.4949 -61603.7565 -37145.3012 309.0374 -273.8559 -246.2825 350117.7370 -9.6071 -9.7263 LDB: ============= START OF LOAD BALANCING ============== 69217.6 LDB: ============== END OF LOAD BALANCING =============== 69217.6 LDB: =============== DONE WITH MIGRATION ================ 69217.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69217.9 LDB: Largest compute 107 load 0.043277 is 13.1% of average load 0.329470 LDB: Average compute 0.012465 is 3.8% of average load 0.329470 LDB: TIME 69217.9 LOAD: AVG 0.32947 MAX 0.349605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69217.9 LOAD: AVG 0.32947 MAX 0.349605 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69217.9 LOAD: AVG 0.32947 MAX 0.348384 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69218 LDB: =============== DONE WITH MIGRATION ================ 69218 Info: useSync: 1 useProxySync: 0 PRESSURE: 45836500 -12.1954 -11.3456 -10.1656 -11.3456 113.151 -402.609 -10.1656 -402.609 51.0005 GPRESSURE: 45836500 65.8464 -125.909 -71.3241 -162.553 88.1815 -123.428 -270.51 -346.16 25.8055 PRESSAVG: 45836500 -28.3214 -18.8121 -39.5186 -18.8121 38.7659 -49.9072 -39.5186 -49.9072 24.4894 GPRESSAVG: 45836500 -28.5588 -20.2567 -38.6137 -19.0693 39.4077 -50.6683 -40.2084 -49.9221 24.8844 TIMING: 45836500 CPU: 69219.3, 0.00970314/step Wall: 69219.3, 0.00970314/step, 11.2219 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45836500 1940.4433 10393.1607 6854.1187 87.3364 -81500.8637 687.6792 0.0000 0.0000 24487.5352 -37050.5901 311.1908 -61538.1253 -36866.1532 309.1880 50.6522 59.9445 350292.2244 11.6446 11.9111 PRESSURE: 45837000 -460.094 -106.165 10.3786 -106.165 -400.225 -263.123 10.3786 -263.123 -413.724 GPRESSURE: 45837000 -511.289 -100.425 116.668 -90.7203 -352.947 -185.882 96.8555 -260.847 -318.459 PRESSAVG: 45837000 -11.0207 -21.0619 -7.37164 -21.0619 -31.023 -63.9733 -7.37164 -63.9733 17.5884 GPRESSAVG: 45837000 -12.3398 -19.3866 -6.93984 -19.9557 -29.2909 -63.4513 -5.09461 -63.9409 18.5369 TIMING: 45837000 CPU: 69224.2, 0.00977715/step Wall: 69224.2, 0.00977715/step, 11.3062 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45837000 1908.0512 10393.5635 6913.2271 86.4942 -81134.9392 507.1991 0.0000 0.0000 24426.0792 -36900.3250 310.4098 -61326.4042 -36714.3002 310.7680 -424.6810 -394.2316 349574.0418 -8.1518 -7.6979 PRESSURE: 45837500 -82.4987 -23.6307 -162.174 -23.6307 -639.222 -15.1068 -162.174 -15.1068 -792.264 GPRESSURE: 45837500 -165.322 -77.6365 -129.247 18.5377 -509.522 -80.1143 -95.8114 36.9393 -760.545 PRESSAVG: 45837500 -3.74015 -20.2284 37.3455 -20.2284 32.411 36.2388 37.3455 36.2388 4.52544 GPRESSAVG: 45837500 -2.14591 -20.5676 36.9755 -19.1348 32.5038 35.7296 37.0157 35.9196 7.40745 TIMING: 45837500 CPU: 69229, 0.00972081/step Wall: 69229, 0.00972081/step, 11.2397 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45837500 1922.8484 10388.1904 6849.5528 102.6270 -81600.5844 687.0841 0.0000 0.0000 24471.8212 -37178.4606 310.9911 -61650.2818 -36994.1324 309.8291 -504.6616 -478.4631 350875.7833 11.0654 12.5885 LDB: ============= START OF LOAD BALANCING ============== 69233.2 LDB: ============== END OF LOAD BALANCING =============== 69233.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69233.2 LDB: ============= START OF LOAD BALANCING ============== 69233.6 LDB: Largest compute 77 load 0.043445 is 13.1% of average load 0.330853 LDB: Average compute 0.012497 is 3.8% of average load 0.330853 LDB: TIME 69233.6 LOAD: AVG 0.330853 MAX 0.353713 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69233.6 LOAD: AVG 0.330853 MAX 0.353713 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69233.6 LOAD: AVG 0.330853 MAX 0.350409 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69233.6 LDB: =============== DONE WITH MIGRATION ================ 69233.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45838000 -307.801 84.041 -361.868 84.041 112.11 209.849 -361.868 209.849 -53.1093 GPRESSURE: 45838000 -174.471 63.1523 -276.603 -50.9622 6.33178 220.568 -347.311 39.3675 -6.72564 PRESSAVG: 45838000 35.025 -56.966 -11.0796 -56.966 -31.6057 -11.7129 -11.0796 -11.7129 -7.65895 GPRESSAVG: 45838000 37.3379 -56.374 -10.1898 -58.1818 -30.8302 -11.4672 -10.3652 -11.7101 -6.88665 TIMING: 45838000 CPU: 69233.9, 0.00983/step Wall: 69233.9, 0.00983/step, 11.3646 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45838000 1937.8293 10595.0520 6869.6702 87.6831 -81611.6889 710.8005 0.0000 0.0000 24558.2208 -36852.4332 312.0891 -61410.6540 -36679.7041 310.3466 -82.9336 -58.2883 349800.8584 -1.4132 -0.1263 PRESSURE: 45838500 -49.0076 -564.562 61.5974 -564.562 -131.213 -3.94574 61.5974 -3.94574 -71.2819 GPRESSURE: 45838500 84.1684 -763.404 96.2627 -485.802 -102.096 -35.8229 133.92 150.326 -204.13 PRESSAVG: 45838500 33.8575 -55.0235 5.30383 -55.0235 -6.54238 41.8775 5.30383 41.8775 1.92108 GPRESSAVG: 45838500 33.4122 -53.8127 5.17123 -54.8064 -4.40571 40.4261 6.11539 42.3722 1.13944 TIMING: 45838500 CPU: 69238.8, 0.00975331/step Wall: 69238.8, 0.00975331/step, 11.2746 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45838500 1911.4184 10524.9297 6920.9193 88.2928 -81568.8315 664.1010 0.0000 0.0000 24463.4857 -36995.6844 310.8852 -61459.1701 -36814.3341 311.1250 -83.8341 -74.0193 349054.8635 9.7454 10.0486 PRESSURE: 45839000 -18.0613 -217.217 -124.044 -217.217 153.612 -35.1739 -124.044 -35.1739 248.316 GPRESSURE: 45839000 25.0631 -64.0987 -161.913 -250.37 169.402 97.8409 -55.0042 -25.7964 199.913 PRESSAVG: 45839000 -20.8137 -35.0999 33.0353 -35.0999 34.2439 17.537 33.0353 17.537 23.437 GPRESSAVG: 45839000 -21.3638 -34.1239 32.2475 -34.4769 34.4764 18.0287 31.4065 18.0499 22.2216 TIMING: 45839000 CPU: 69243.7, 0.00978957/step Wall: 69243.7, 0.00978957/step, 11.3151 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45839000 1890.1197 10473.5797 6887.7660 91.3953 -81627.5331 716.7972 0.0000 0.0000 24349.1606 -37218.7145 309.4323 -61567.8751 -37041.6824 310.7715 127.9553 131.4592 349165.5608 12.2891 11.7781 LDB: ============= START OF LOAD BALANCING ============== 69248.8 LDB: ============== END OF LOAD BALANCING =============== 69248.8 LDB: =============== DONE WITH MIGRATION ================ 69248.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69249.2 LDB: Largest compute 2514 load 0.047468 is 14.3% of average load 0.331874 LDB: Average compute 0.012475 is 3.8% of average load 0.331874 LDB: TIME 69249.2 LOAD: AVG 0.331874 MAX 0.358882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69249.2 LOAD: AVG 0.331874 MAX 0.358882 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69249.2 LOAD: AVG 0.331874 MAX 0.351589 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69249.2 LDB: =============== DONE WITH MIGRATION ================ 69249.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45839500 -190.221 -181.604 -289.362 -181.604 -117.933 31.9571 -289.362 31.9571 0.287383 GPRESSURE: 45839500 -279.226 -159.036 -243.217 -93.5127 -220.489 44.4731 -169.448 103.903 222.271 PRESSAVG: 45839500 45.5851 36.5246 0.953182 36.5246 -53.834 5.28555 0.953182 5.28555 -50.6737 GPRESSAVG: 45839500 44.9502 36.7403 0.920188 36.662 -54.8433 4.53249 0.57119 3.69153 -50.2341 TIMING: 45839500 CPU: 69248.6, 0.00974452/step Wall: 69248.6, 0.00974452/step, 11.2617 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45839500 1894.4079 10471.0068 6874.8578 93.1363 -81380.3536 643.5220 0.0000 0.0000 24275.9145 -37127.5083 308.5015 -61403.4228 -36943.6219 309.5593 -102.6219 -92.4815 350439.6663 -19.6409 -20.0424 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 -191.341 26.2016 -76.4603 26.2016 55.9475 -205.98 -76.4603 -205.98 -297.839 GPRESSURE: 45840000 -171.1 -6.42266 -66.1533 -21.1092 -96.574 -185.45 2.43255 -296.683 -110.763 PRESSAVG: 45840000 -11.228 -20.3156 50.5275 -20.3156 16.1284 18.1701 50.5275 18.1701 -8.5858 GPRESSAVG: 45840000 -12.0475 -19.6535 51.2181 -21.1445 15.6672 17.9071 49.6916 18.5682 -9.42183 TIMING: 45840000 CPU: 69253.4, 0.00973333/step Wall: 69253.4, 0.00973333/step, 11.2474 hours remaining, 3951.605469 MB of memory 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 1896.3186 10559.5766 6854.7703 92.3820 -81385.8136 568.6622 0.0000 0.0000 24322.5708 -37091.5331 309.0944 -61414.1039 -36925.9295 309.8889 -144.4109 -126.1458 349035.9272 -1.2284 -1.9341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45840000 PRESSURE: 45840500 110.354 110.998 -25.6466 110.998 -11.5239 -193.218 -25.6466 -193.218 -255.641 GPRESSURE: 45840500 213.793 156.513 -111.27 -64.6964 68.1688 -198.788 109.846 -124.076 -339.195 PRESSAVG: 45840500 11.6815 34.0257 -12.9418 34.0257 -7.54078 -10.6411 -12.9418 -10.6411 15.4065 GPRESSAVG: 45840500 11.3649 36.4394 -13.0097 31.5278 -6.85185 -11.7289 -11.0958 -11.9302 14.2616 TIMING: 45840500 CPU: 69258.3, 0.00971587/step Wall: 69258.3, 0.00971587/step, 11.2259 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45840500 1888.6049 10467.5347 6912.3945 91.6428 -81309.4914 637.9463 0.0000 0.0000 24467.4990 -36843.8692 310.9362 -61311.3682 -36669.1042 310.7446 -52.2703 -19.0776 352200.8693 6.5158 6.2582 LDB: ============= START OF LOAD BALANCING ============== 69264.4 LDB: ============== END OF LOAD BALANCING =============== 69264.4 LDB: =============== DONE WITH MIGRATION ================ 69264.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69264.8 LDB: Largest compute 2619 load 0.045508 is 13.8% of average load 0.329625 LDB: Average compute 0.012425 is 3.8% of average load 0.329625 LDB: TIME 69264.8 LOAD: AVG 0.329625 MAX 0.35648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69264.8 LOAD: AVG 0.329625 MAX 0.35648 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69264.8 LOAD: AVG 0.329625 MAX 0.349107 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69264.8 LDB: =============== DONE WITH MIGRATION ================ 69264.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45841000 -611.831 355.422 -23.6249 355.422 238.517 -225.539 -23.6249 -225.539 109.574 GPRESSURE: 45841000 -622.323 391.849 -127.057 234.138 209.825 -128.383 82.2583 -300.72 176.784 PRESSAVG: 45841000 -35.0366 -24.3609 -11.9774 -24.3609 34.1372 -19.0004 -11.9774 -19.0004 -17.4576 GPRESSAVG: 45841000 -37.365 -24.9773 -11.8106 -23.719 35.356 -18.5786 -12.7731 -17.771 -17.5091 TIMING: 45841000 CPU: 69263.2, 0.00976544/step Wall: 69263.2, 0.00976544/step, 11.2818 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45841000 1963.0172 10488.2878 6895.5966 96.1056 -81453.7480 656.5260 0.0000 0.0000 24659.4826 -36694.7321 313.3759 -61354.2147 -36520.9772 312.1859 -87.9134 -78.5716 351466.8153 -6.1190 -6.5060 PRESSURE: 45841500 222.127 -53.7023 297.795 -53.7023 -129.68 139.11 297.795 139.11 -22.0599 GPRESSURE: 45841500 123.084 -223.98 216.51 -69.8962 -216.175 131.461 309.735 184.243 219.775 PRESSAVG: 45841500 -53.3013 15.9386 -32.3229 15.9386 49.4078 -43.3344 -32.3229 -43.3344 -11.6188 GPRESSAVG: 45841500 -54.7891 15.1703 -32.7343 15.9818 48.7739 -43.8973 -32.3915 -44.397 -9.61865 TIMING: 45841500 CPU: 69268, 0.00965494/step Wall: 69268, 0.00965494/step, 11.1528 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45841500 1938.9137 10480.5858 6897.7353 91.6740 -81193.0745 530.9461 0.0000 0.0000 24508.4971 -36744.7226 311.4572 -61253.2197 -36565.5329 311.3950 23.4624 42.2281 349713.0778 -5.1708 -5.2113 PRESSURE: 45842000 397.565 -349.055 -63.8033 -349.055 264.109 184.112 -63.8033 184.112 440.644 GPRESSURE: 45842000 419.387 -277.683 -161.969 -90.1139 332.203 179.328 -57.1278 223.155 399.008 PRESSAVG: 45842000 -98.6901 -1.71432 19.9748 -1.71432 26.2833 17.9399 19.9748 17.9399 51.0693 GPRESSAVG: 45842000 -98.5858 -0.363212 19.6592 -2.38926 26.1998 15.9124 21.3956 21.5619 49.4048 TIMING: 45842000 CPU: 69272.9, 0.00975915/step Wall: 69272.9, 0.00975915/step, 11.2718 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45842000 1873.3108 10604.9264 6863.2055 87.2480 -81612.6392 886.4583 0.0000 0.0000 24646.8312 -36650.6590 313.2151 -61297.4902 -36469.8573 311.2425 367.4393 383.5326 349749.6345 -7.1125 -7.6604 PRESSURE: 45842500 588.269 -56.4121 199.997 -56.4121 -11.5464 -38.6969 199.997 -38.6969 269.096 GPRESSURE: 45842500 531.248 -83.4871 261.147 -103.846 26.5621 -37.6621 280.653 -79.5339 378.154 PRESSAVG: 45842500 -39.706 -3.92802 -55.0619 -3.92802 21.329 22.0559 -55.0619 22.0559 -20.4344 GPRESSAVG: 45842500 -40.6525 -4.82745 -55.6597 -5.63503 21.8933 24.6266 -54.7239 22.1464 -20.9581 TIMING: 45842500 CPU: 69277.7, 0.00970079/step Wall: 69277.7, 0.00970079/step, 11.2031 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45842500 1887.9387 10392.8181 6895.8180 84.8084 -81157.6960 616.9983 0.0000 0.0000 24572.7141 -36706.6004 312.2732 -61279.3145 -36518.9534 312.0365 281.9395 311.9880 350514.8435 -12.9371 -13.2391 LDB: ============= START OF LOAD BALANCING ============== 69279.9 LDB: ============== END OF LOAD BALANCING =============== 69279.9 LDB: =============== DONE WITH MIGRATION ================ 69279.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69280.3 LDB: Largest compute 95 load 0.043139 is 13.1% of average load 0.330053 LDB: Average compute 0.012453 is 3.8% of average load 0.330053 LDB: TIME 69280.3 LOAD: AVG 0.330053 MAX 0.358539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69280.3 LOAD: AVG 0.330053 MAX 0.358539 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69280.3 LOAD: AVG 0.330053 MAX 0.349662 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69280.3 LDB: =============== DONE WITH MIGRATION ================ 69280.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45843000 175.971 -84.3365 -224.084 -84.3365 100.156 123.109 -224.084 123.109 -542.162 GPRESSURE: 45843000 176.601 -267.967 -159.673 -256.599 63.2264 160.894 -156.806 -11.8944 -494.596 PRESSAVG: 45843000 -11.5989 17.6294 38.4406 17.6294 -22.3327 0.348926 38.4406 0.348926 -14.2033 GPRESSAVG: 45843000 -10.6423 17.8028 37.7596 19.5871 -19.7052 2.21984 36.8105 -0.404527 -15.5365 TIMING: 45843000 CPU: 69282.6, 0.0096981/step Wall: 69282.6, 0.0096981/step, 11.1986 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45843000 1889.8812 10364.8506 6838.4676 84.5104 -81116.4380 597.5943 0.0000 0.0000 24549.4540 -36791.6800 311.9777 -61341.1339 -36611.0013 311.8711 -88.6781 -84.9231 351940.9819 -16.0450 -15.2947 PRESSURE: 45843500 222.427 -49.8489 99.3143 -49.8489 -189.118 137.396 99.3143 137.396 -399.629 GPRESSURE: 45843500 310.088 -179.585 183.861 -181.039 -171.086 199.877 139.883 226.678 -468.896 PRESSAVG: 45843500 9.96862 -43.0504 -11.6187 -43.0504 -46.8919 46.1584 -11.6187 46.1584 16.8679 GPRESSAVG: 45843500 9.9182 -42.0845 -11.8126 -43.1923 -49.3061 43.2849 -12.5334 45.8381 18.3018 TIMING: 45843500 CPU: 69287.5, 0.00974479/step Wall: 69287.5, 0.00974479/step, 11.2512 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45843500 1880.0501 10468.6200 6907.6853 85.9432 -81237.9120 542.5587 0.0000 0.0000 24573.9838 -36779.0710 312.2894 -61353.0548 -36594.5550 311.3144 -122.1066 -109.9648 349938.6463 -6.6851 -7.0287 PRESSURE: 45844000 62.7843 -149.826 366.23 -149.826 -588.541 68.3494 366.23 68.3494 31.6748 GPRESSURE: 45844000 83.2895 -218.859 384.869 -141.098 -564.046 45.7162 206.008 61.2656 -0.865223 PRESSAVG: 45844000 39.2325 -6.8823 35.6649 -6.8823 9.10698 54.8032 35.6649 54.8032 9.19216 GPRESSAVG: 45844000 39.0146 -5.14435 36.6594 -5.96647 11.337 55.6197 37.5033 55.5395 9.77224 TIMING: 45844000 CPU: 69292.3, 0.00977155/step Wall: 69292.3, 0.00977155/step, 11.2807 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45844000 1893.1772 10447.0692 6893.7851 89.0912 -81481.7024 812.3387 0.0000 0.0000 24610.1972 -36736.0440 312.7496 -61346.2412 -36553.0551 311.5885 -164.6940 -160.5405 351690.2123 19.1772 20.0413 LDB: ============= START OF LOAD BALANCING ============== 69295.5 LDB: ============== END OF LOAD BALANCING =============== 69295.5 LDB: =============== DONE WITH MIGRATION ================ 69295.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69295.9 LDB: Largest compute 95 load 0.043574 is 13.3% of average load 0.328470 LDB: Average compute 0.012427 is 3.8% of average load 0.328470 LDB: TIME 69295.9 LOAD: AVG 0.32847 MAX 0.355351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69295.9 LOAD: AVG 0.32847 MAX 0.355351 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69295.9 LOAD: AVG 0.32847 MAX 0.347262 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69295.9 LDB: =============== DONE WITH MIGRATION ================ 69295.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45844500 106.207 -170.373 46.7348 -170.373 -629.977 -348.166 46.7348 -348.166 -203.547 GPRESSURE: 45844500 122.468 -108.56 38.4941 -201.009 -678.175 -240.601 286.547 -445.6 -168.618 PRESSAVG: 45844500 40.5708 -43.807 -36.8397 -43.807 -28.8558 -3.88478 -36.8397 -3.88478 -15.1266 GPRESSAVG: 45844500 40.7306 -44.4268 -37.0052 -43.0466 -31.8124 -3.09183 -34.9244 -3.5441 -14.1597 TIMING: 45844500 CPU: 69297.2, 0.00975475/step Wall: 69297.2, 0.00975475/step, 11.26 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45844500 1903.8932 10464.0416 6821.5792 92.1343 -81097.5564 298.2207 0.0000 0.0000 24563.0268 -36954.6605 312.1501 -61517.6874 -36773.1855 311.8248 -242.4390 -241.4418 350510.3016 -1.1372 -1.7472 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 -407.851 87.7049 -326.537 87.7049 -663.814 25.6144 -326.537 25.6144 -531.575 GPRESSURE: 45845000 -346.772 107.029 -361.026 91.7788 -560.272 20.0993 -102.379 104.624 -582.146 PRESSAVG: 45845000 6.23429 -6.81872 -10.9748 -6.81872 -40.4806 12.7988 -10.9748 12.7988 11.9686 GPRESSAVG: 45845000 7.34609 -5.5582 -10.8213 -7.06689 -40.3324 12.5295 -10.4892 14.5384 10.4499 TIMING: 45845000 CPU: 69302.1, 0.00980732/step Wall: 69302.1, 0.00980732/step, 11.3193 hours remaining, 3951.605469 MB of memory 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 1926.5770 10495.8864 6873.5633 93.6105 -81642.3185 512.1585 0.0000 0.0000 24672.4518 -37068.0709 313.5407 -61740.5228 -36894.8312 310.4005 -534.4133 -496.3967 350578.3848 -7.4259 -7.5121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45845000 PRESSURE: 45845500 -305.728 -468.014 401.917 -468.014 -80.6359 -87.1723 401.917 -87.1723 -150.606 GPRESSURE: 45845500 -245.687 -357.931 427.325 -391.965 -147.219 -116.929 220.577 -125.115 -110.783 PRESSAVG: 45845500 88.363 -26.5798 -23.8106 -26.5798 -87.8065 -0.630392 -23.8106 -0.630392 22.4637 GPRESSAVG: 45845500 89.3594 -26.4506 -22.2863 -25.3841 -87.8154 0.0145147 -24.9544 0.176399 21.9835 TIMING: 45845500 CPU: 69307, 0.00970208/step Wall: 69307, 0.00970208/step, 11.1965 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45845500 1889.2301 10328.9986 6881.3798 86.1112 -81539.4263 607.1364 0.0000 0.0000 24175.0443 -37571.5259 307.2196 -61746.5702 -37395.3777 308.7460 -178.9901 -167.8960 349985.4131 7.6734 7.8425 LDB: ============= START OF LOAD BALANCING ============== 69311.1 LDB: ============== END OF LOAD BALANCING =============== 69311.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69311.1 LDB: ============= START OF LOAD BALANCING ============== 69311.5 LDB: Largest compute 98 load 0.045233 is 13.7% of average load 0.329332 LDB: Average compute 0.012491 is 3.8% of average load 0.329332 LDB: TIME 69311.5 LOAD: AVG 0.329332 MAX 0.364826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69311.5 LOAD: AVG 0.329332 MAX 0.364826 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69311.5 LOAD: AVG 0.329332 MAX 0.348588 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69311.5 LDB: =============== DONE WITH MIGRATION ================ 69311.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45846000 470.418 -108.49 -112.605 -108.49 -517.193 275.109 -112.605 275.109 313.646 GPRESSURE: 45846000 477.971 45.8836 -38.1094 -47.3597 -406.582 353.263 -70.7276 270.088 186.713 PRESSAVG: 45846000 40.0619 21.7947 -5.18657 21.7947 -100.907 34.1537 -5.18657 34.1537 21.0181 GPRESSAVG: 45846000 39.8881 20.7574 -5.91986 23.2259 -98.8532 32.312 -5.80323 34.0891 21.735 TIMING: 45846000 CPU: 69311.9, 0.00978385/step Wall: 69311.9, 0.00978385/step, 11.2895 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45846000 1956.2181 10457.3900 6794.4426 86.9794 -81299.3078 543.6466 0.0000 0.0000 24446.8519 -37013.7791 310.6738 -61460.6310 -36844.1033 309.1232 88.9570 86.0342 350475.9591 -13.2757 -12.4100 PRESSURE: 45846500 45.604 -7.46943 121.942 -7.46943 -506.459 -23.6723 121.942 -23.6723 54.3269 GPRESSURE: 45846500 44.9485 47.7422 156.538 49.7333 -389.592 -23.4012 39.9272 -94.4854 71.6091 PRESSAVG: 45846500 20.404 9.55792 -7.02854 9.55792 -55.2128 36.2459 -7.02854 36.2459 34.3012 GPRESSAVG: 45846500 20.2773 11.4695 -7.26842 11.8172 -56.2573 37.5427 -6.75429 37.5777 34.1702 TIMING: 45846500 CPU: 69316.6, 0.0095216/step Wall: 69316.6, 0.0095216/step, 10.9856 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45846500 1930.8894 10555.9149 6913.5842 88.0130 -81239.4114 595.9184 0.0000 0.0000 24489.0818 -36666.0097 311.2104 -61155.0915 -36477.5436 311.3728 -135.5095 -91.0115 351655.8992 -0.1692 -0.6033 PRESSURE: 45847000 594.697 108.163 -111.522 108.163 -157.53 137.467 -111.522 137.467 495.188 GPRESSURE: 45847000 699.164 22.8984 -236.536 170.761 -183.425 103.474 -82.0738 78.3984 460.646 PRESSAVG: 45847000 50.0088 -18.2415 -37.284 -18.2415 -6.9061 1.50232 -37.284 1.50232 -8.22351 GPRESSAVG: 45847000 50.7142 -17.7144 -38.1783 -21.0931 -8.54545 2.99281 -36.3696 0.674696 -9.53061 TIMING: 45847000 CPU: 69321.4, 0.00960802/step Wall: 69321.4, 0.00960802/step, 11.0839 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45847000 1909.0791 10383.5540 6842.8475 79.3111 -81261.2404 594.9399 0.0000 0.0000 24484.9151 -36966.5938 311.1575 -61451.5089 -36784.9912 310.7887 310.7849 325.4616 350844.3836 11.6264 10.8794 LDB: ============= START OF LOAD BALANCING ============== 69326.5 LDB: ============== END OF LOAD BALANCING =============== 69326.5 LDB: =============== DONE WITH MIGRATION ================ 69326.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69326.9 LDB: Largest compute 98 load 0.043444 is 13.2% of average load 0.328451 LDB: Average compute 0.012392 is 3.8% of average load 0.328451 LDB: TIME 69326.9 LOAD: AVG 0.328451 MAX 0.354322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69326.9 LOAD: AVG 0.328451 MAX 0.354322 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69326.9 LOAD: AVG 0.328451 MAX 0.347228 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69326.9 LDB: =============== DONE WITH MIGRATION ================ 69326.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45847500 -383.929 19.4841 -44.5287 19.4841 268.788 250.283 -44.5287 250.283 107.224 GPRESSURE: 45847500 -150.145 -41.2131 54.1047 259.46 75.6614 313.986 -167.71 172.013 149.497 PRESSAVG: 45847500 10.6343 23.096 35.2478 23.096 -51.7845 17.4758 35.2478 17.4758 -14.6053 GPRESSAVG: 45847500 8.67574 24.5739 34.6127 23.9847 -51.325 17.599 34.446 19.3984 -13.9209 TIMING: 45847500 CPU: 69326.2, 0.00961362/step Wall: 69326.2, 0.00961362/step, 11.089 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45847500 1927.9855 10387.1424 6862.9577 84.1656 -81311.8875 620.7484 0.0000 0.0000 24451.6201 -36977.2677 310.7344 -61428.8878 -36794.6328 310.2376 -2.6391 25.0044 351568.7367 -18.5852 -18.8567 PRESSURE: 45848000 -180.558 68.3307 112.367 68.3307 -733.379 399.726 112.367 399.726 -198.459 GPRESSURE: 45848000 -106.918 117.675 76.1188 118.283 -715.077 476.014 158.813 490.259 -232.305 PRESSAVG: 45848000 28.8044 73.1758 -40.9748 73.1758 -63.304 92.1463 -40.9748 92.1463 4.31078 GPRESSAVG: 45848000 30.1451 71.3176 -41.3447 74.5414 -64.5083 92.2427 -41.4249 91.5419 3.49304 TIMING: 45848000 CPU: 69331.1, 0.00968202/step Wall: 69331.1, 0.00968202/step, 11.1666 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45848000 1912.6809 10381.8981 6845.8610 92.0213 -81221.8819 457.0764 0.0000 0.0000 24434.8555 -37097.4887 310.5213 -61532.3442 -36915.2698 310.4648 -370.7985 -351.4333 350894.1648 -10.0629 -10.2901 PRESSURE: 45848500 99.6922 125.216 -53.6966 125.216 -18.7198 91.5683 -53.6966 91.5683 -606.938 GPRESSURE: 45848500 128.31 147.728 -211.685 266.067 -138.043 -32.6961 8.58867 9.08373 -397.951 PRESSAVG: 45848500 26.8892 -17.2659 -1.59217 -17.2659 -2.73756 10.12 -1.59217 10.12 -23.0048 GPRESSAVG: 45848500 25.6769 -17.1593 -2.03116 -17.898 -3.95008 9.57976 -1.68498 10.7266 -20.5358 TIMING: 45848500 CPU: 69335.9, 0.00965308/step Wall: 69335.9, 0.00965308/step, 11.1319 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45848500 1905.8245 10394.8126 6907.8472 90.9526 -81038.1821 359.7335 0.0000 0.0000 24413.6547 -36965.3570 310.2519 -61379.0117 -36786.9394 310.6931 -175.3220 -135.8948 350751.7868 0.3823 0.3970 LDB: ============= START OF LOAD BALANCING ============== 69341.9 LDB: ============== END OF LOAD BALANCING =============== 69341.9 LDB: =============== DONE WITH MIGRATION ================ 69341.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69342.3 LDB: Largest compute 95 load 0.043181 is 13.1% of average load 0.328374 LDB: Average compute 0.012424 is 3.8% of average load 0.328374 LDB: TIME 69342.3 LOAD: AVG 0.328374 MAX 0.353064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69342.3 LOAD: AVG 0.328374 MAX 0.353064 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69342.3 LOAD: AVG 0.328374 MAX 0.34766 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69342.3 LDB: =============== DONE WITH MIGRATION ================ 69342.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45849000 -51.9586 -73.2487 233.473 -73.2487 -41.5853 127.399 233.473 127.399 454.481 GPRESSURE: 45849000 90.1225 -132.803 220.51 39.9169 20.9247 -5.90692 95.4238 138.796 381.085 PRESSAVG: 45849000 20.0892 -26.5355 7.29927 -26.5355 -52.3036 -65.115 7.29927 -65.115 31.7262 GPRESSAVG: 45849000 21.1535 -26.0326 8.57702 -27.4057 -52.9059 -65.1671 7.25584 -64.9868 30.738 TIMING: 45849000 CPU: 69340.7, 0.00965286/step Wall: 69340.7, 0.00965286/step, 11.1303 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45849000 1895.9777 10414.5452 6862.8759 92.4601 -81416.7265 667.8502 0.0000 0.0000 24443.0029 -37040.0144 310.6249 -61483.0174 -36853.0107 310.0680 120.3122 164.0440 350639.4013 -0.1628 -0.3381 PRESSURE: 45849500 -342.16 -20.2535 267.106 -20.2535 -231.498 -32.0643 267.106 -32.0643 -291.673 GPRESSURE: 45849500 -428.637 -185.992 254.031 -69.2981 -247.266 76.199 226.467 66.6532 -183.722 PRESSAVG: 45849500 54.0372 -12.2831 37.7095 -12.2831 -78.0214 18.0008 37.7095 18.0008 14.8056 GPRESSAVG: 45849500 52.3531 -12.534 34.6616 -12.261 -77.684 21.0873 38.9925 18.4316 14.6262 TIMING: 45849500 CPU: 69345.6, 0.00963892/step Wall: 69345.6, 0.00963892/step, 11.1129 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45849500 1933.3442 10465.4431 6884.1483 99.2133 -81225.1947 638.2204 0.0000 0.0000 24341.8512 -36862.9742 309.3394 -61204.8253 -36696.6449 310.4342 -288.4438 -286.5417 352119.3346 -3.0595 -3.5682 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 -624.154 -65.0405 -86.2326 -65.0405 20.4521 -134.588 -86.2326 -134.588 -243.996 GPRESSURE: 45850000 -505.446 -19.8015 -67.0781 30.1294 -67.1265 -124.691 -26.2693 -195.375 -208.511 PRESSAVG: 45850000 92.1963 -40.9854 -32.9511 -40.9854 -89.5957 32.597 -32.9511 32.597 -6.39778 GPRESSAVG: 45850000 93.7722 -38.8209 -31.4507 -43.0582 -90.6772 32.2474 -32.8485 34.1451 -6.4478 TIMING: 45850000 CPU: 69350.4, 0.00965506/step Wall: 69350.4, 0.00965506/step, 11.1301 hours remaining, 3951.605469 MB of memory 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 1956.7886 10345.2222 6890.1546 86.9985 -81163.1384 470.7054 0.0000 0.0000 24403.6280 -37009.6410 310.1245 -61413.2690 -36856.5573 309.9676 -282.5658 -260.3611 350640.3662 -1.2657 -1.1176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45850000 PRESSURE: 45850500 -103.629 -196.246 22.862 -196.246 -487.084 -49.602 22.862 -49.602 -691.056 GPRESSURE: 45850500 -137.545 -141.827 -28.1266 -17.974 -488.834 132.652 -26.0543 63.4032 -679.644 PRESSAVG: 45850500 -8.00617 14.8542 37.2929 14.8542 -5.55936 -4.0216 37.2929 -4.0216 12.4349 GPRESSAVG: 45850500 -8.85834 14.542 37.3406 14.4975 -4.76695 -3.49402 36.5552 -4.16906 12.9711 TIMING: 45850500 CPU: 69355.2, 0.00960747/step Wall: 69355.2, 0.00960747/step, 11.0739 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45850500 1938.1448 10429.0668 6812.1530 94.1626 -81178.8835 512.5551 0.0000 0.0000 24531.4005 -36861.4007 311.7482 -61392.8011 -36671.4720 310.5856 -427.2563 -435.3407 351073.4579 -0.3769 -0.2181 LDB: ============= START OF LOAD BALANCING ============== 69357.4 LDB: ============== END OF LOAD BALANCING =============== 69357.4 LDB: =============== DONE WITH MIGRATION ================ 69357.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69357.8 LDB: Largest compute 95 load 0.043535 is 13.3% of average load 0.328101 LDB: Average compute 0.012450 is 3.8% of average load 0.328101 LDB: TIME 69357.8 LOAD: AVG 0.328101 MAX 0.354458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69357.8 LOAD: AVG 0.328101 MAX 0.354458 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69357.8 LOAD: AVG 0.328101 MAX 0.346146 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69357.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69357.8 PRESSURE: 45851000 -423.246 325.823 -66.9792 325.823 -96.0607 -204.832 -66.9792 -204.832 169.586 GPRESSURE: 45851000 -305.225 131.361 72.5932 277.025 -144.389 -177.058 -160.064 -293.737 199.366 PRESSAVG: 45851000 41.5849 -22.9995 -25.5572 -22.9995 -50.0691 4.24675 -25.5572 4.24675 -24.8162 GPRESSAVG: 45851000 43.8353 -24.0482 -26.6201 -23.6185 -49.1942 3.46558 -25.5499 4.27484 -24.0192 TIMING: 45851000 CPU: 69360, 0.00965439/step Wall: 69360, 0.00965439/step, 11.1267 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45851000 1942.7883 10500.8144 6834.9079 103.7013 -81250.2966 581.5628 0.0000 0.0000 24356.8178 -36929.7042 309.5296 -61286.5219 -36760.6177 311.1500 -116.5735 -83.4163 351609.6468 -11.1001 -9.7927 PRESSURE: 45851500 -70.4503 -73.0129 100.697 -73.0129 393.499 125.07 100.697 125.07 339.741 GPRESSURE: 45851500 46.9815 -56.9856 154.384 22.7108 336.709 64.8102 -25.9564 137.463 369.649 PRESSAVG: 45851500 -27.8117 11.2969 46.341 11.2969 -40.8776 3.29922 46.341 3.29922 12.5485 GPRESSAVG: 45851500 -28.18 11.9093 47.1518 12.7976 -40.3458 2.25734 45.2976 4.96486 12.4139 TIMING: 45851500 CPU: 69364.8, 0.0095914/step Wall: 69364.8, 0.0095914/step, 11.0528 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45851500 1918.0177 10447.6913 6867.2649 102.9212 -81480.1812 732.5627 0.0000 0.0000 24463.4730 -36948.2504 310.8850 -61411.7234 -36774.1255 309.6035 220.9297 251.1131 350774.6443 -18.7136 -18.7040 PRESSURE: 45852000 -153.98 190.035 -58.7027 190.035 -216.133 -116.688 -58.7027 -116.688 136.057 GPRESSURE: 45852000 -58.3434 112.655 -61.2011 447.043 -204.345 -42.7025 -106.151 -118.447 134.239 PRESSAVG: 45852000 -43.5708 64.4762 -15.9412 64.4762 40.5315 -23.8023 -15.9412 -23.8023 2.67702 GPRESSAVG: 45852000 -43.2094 63.6413 -16.5846 64.6757 40.9966 -24.3487 -14.1062 -24.6032 1.23753 TIMING: 45852000 CPU: 69369.7, 0.00972676/step Wall: 69369.7, 0.00972676/step, 11.2074 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45852000 1890.7845 10482.9434 6899.1170 91.1189 -81243.0764 582.1964 0.0000 0.0000 24438.2128 -36858.7033 310.5640 -61296.9161 -36686.1253 310.9430 -78.0186 -42.8166 351918.6055 -0.1208 -0.3251 LDB: ============= START OF LOAD BALANCING ============== 69372.8 LDB: ============== END OF LOAD BALANCING =============== 69372.8 LDB: =============== DONE WITH MIGRATION ================ 69372.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69373.2 LDB: Largest compute 132 load 0.042473 is 12.9% of average load 0.328507 LDB: Average compute 0.012407 is 3.8% of average load 0.328507 LDB: TIME 69373.2 LOAD: AVG 0.328507 MAX 0.363594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69373.2 LOAD: AVG 0.328507 MAX 0.363594 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69373.2 LOAD: AVG 0.328507 MAX 0.347843 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69373.2 LDB: =============== DONE WITH MIGRATION ================ 69373.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45852500 -27.5241 -74.7842 -645.844 -74.7842 -569.449 25.5936 -645.844 25.5936 13.2182 GPRESSURE: 45852500 47.5853 -58.8988 -533.829 -14.4046 -577.825 151.115 -532.321 32.0994 -10.8687 PRESSAVG: 45852500 -30.8899 -0.594793 -27.621 -0.594793 53.8478 5.42442 -27.621 5.42442 -25.8309 GPRESSAVG: 45852500 -30.9995 0.0245291 -28.5935 -2.47471 54.3232 5.75531 -28.2813 5.69993 -26.1629 TIMING: 45852500 CPU: 69374.5, 0.00964187/step Wall: 69374.5, 0.00964187/step, 11.1082 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45852500 1949.4960 10523.3264 6839.3067 84.0819 -81341.6047 631.8283 0.0000 0.0000 24371.2258 -36942.3397 309.7127 -61313.5654 -36761.7949 310.9581 -194.5848 -180.3696 352508.5824 -0.9577 -0.9464 PRESSURE: 45853000 503.98 -6.8625 41.6126 -6.8625 46.7262 166.056 41.6126 166.056 32.9221 GPRESSURE: 45853000 477.394 -20.7311 159.807 -33.9972 248.725 129.178 -32.8733 105.467 -83.3796 PRESSAVG: 45853000 17.2977 -38.6357 18.2908 -38.6357 -9.28644 42.4005 18.2908 42.4005 36.5526 GPRESSAVG: 45853000 19.4669 -39.6838 19.1999 -37.7473 -7.89998 42.6114 18.835 41.4092 36.859 TIMING: 45853000 CPU: 69379.3, 0.0096003/step Wall: 69379.3, 0.0096003/step, 11.059 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45853000 1897.8550 10607.4201 6853.1643 88.8116 -81593.6602 836.2575 0.0000 0.0000 24467.3518 -36842.7999 310.9343 -61310.1518 -36670.4033 310.7226 194.5429 214.2463 350986.2944 14.8546 16.1420 PRESSURE: 45853500 772.439 173.951 -124.648 173.951 -145.713 195.673 -124.648 195.673 184.922 GPRESSURE: 45853500 673.955 149.385 -122.099 20.1084 -28.3729 270.416 0.365323 126.056 188.52 PRESSAVG: 45853500 26.6737 -14.7306 25.0476 -14.7306 -19.018 34.3349 25.0476 34.3349 -2.84773 GPRESSAVG: 45853500 25.5184 -14.0477 25.9522 -13.9683 -19.149 33.6043 24.0717 33.5422 -0.980483 TIMING: 45853500 CPU: 69384.1, 0.00963567/step Wall: 69384.1, 0.00963567/step, 11.0984 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45853500 1936.7386 10444.7278 6828.0858 89.8707 -81124.1915 669.5653 0.0000 0.0000 24258.7056 -36896.4978 308.2828 -61155.2034 -36732.4187 310.5738 270.5492 278.0340 351567.7257 1.6027 1.7963 LDB: ============= START OF LOAD BALANCING ============== 69388.2 LDB: ============== END OF LOAD BALANCING =============== 69388.2 LDB: =============== DONE WITH MIGRATION ================ 69388.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69388.6 LDB: Largest compute 2613 load 0.044290 is 13.4% of average load 0.330899 LDB: Average compute 0.012412 is 3.8% of average load 0.330899 LDB: TIME 69388.6 LOAD: AVG 0.330899 MAX 0.364005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69388.6 LOAD: AVG 0.330899 MAX 0.364005 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69388.6 LOAD: AVG 0.330899 MAX 0.349414 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69388.6 LDB: =============== DONE WITH MIGRATION ================ 69388.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45854000 76.8404 96.7291 -330.853 96.7291 -57.2742 -18.4226 -330.853 -18.4226 340.964 GPRESSURE: 45854000 175.491 87.5776 -207.106 188.481 -171.86 66.8823 -354.511 133.743 382.699 PRESSAVG: 45854000 -39.83 -11.524 16.7226 -11.524 -35.8659 36.0345 16.7226 36.0345 -3.76344 GPRESSAVG: 45854000 -37.7988 -9.59442 16.3582 -13.7792 -37.636 35.3183 17.2173 36.3434 -4.89931 TIMING: 45854000 CPU: 69389, 0.00972344/step Wall: 69389, 0.00972344/step, 11.1982 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45854000 1921.5931 10432.8964 6875.3357 84.9182 -81411.7903 638.4072 0.0000 0.0000 24375.1133 -37083.5265 309.7621 -61458.6398 -36911.8033 310.1559 120.1769 128.7765 350611.9377 -26.4865 -26.7780 PRESSURE: 45854500 20.2566 341.524 187.367 341.524 103.665 -298.239 187.367 -298.239 -152.726 GPRESSURE: 45854500 -72.1819 233.473 340.565 259.092 147.297 -262.588 174.874 -203.161 -127.033 PRESSAVG: 45854500 15.7721 62.9658 -5.57231 62.9658 -24.5581 58.2015 -5.57231 58.2015 8.77892 GPRESSAVG: 45854500 14.3723 62.4624 -5.09819 64.9576 -25.6066 60.1441 -5.26973 59.5665 8.28438 TIMING: 45854500 CPU: 69393.8, 0.0097336/step Wall: 69393.8, 0.0097336/step, 11.2085 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45854500 1947.0538 10282.8335 6853.8114 89.7619 -81510.8368 802.6128 0.0000 0.0000 24549.7957 -36984.9677 311.9820 -61534.7634 -36812.0434 309.4924 -9.6017 -17.3063 350316.6033 -0.0024 -0.9833 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 136.783 232.546 -30.1432 232.546 -321.991 21.8973 -30.1432 21.8973 1.05148 GPRESSURE: 45855000 88.6029 147.032 -130.725 192.003 -324.639 -66.7609 -38.2851 -51.6949 137.482 PRESSAVG: 45855000 5.01395 49.0276 1.16438 49.0276 -20.5913 -18.5192 1.16438 -18.5192 26.4092 GPRESSAVG: 45855000 4.08713 47.7868 0.525565 48.9451 -22.1923 -20.9248 0.62226 -18.2727 26.8755 TIMING: 45855000 CPU: 69398.7, 0.00972617/step Wall: 69398.7, 0.00972617/step, 11.1986 hours remaining, 3951.605469 MB of memory 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 1935.7649 10457.4930 6867.0890 85.3094 -81782.7142 935.9972 0.0000 0.0000 24507.2154 -36993.8453 311.4409 -61501.0607 -36811.9463 309.8430 -61.3854 -32.8511 351285.3809 3.6106 2.9234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45855000 LDB: ============= START OF LOAD BALANCING ============== 69403.9 LDB: ============== END OF LOAD BALANCING =============== 69403.9 LDB: =============== DONE WITH MIGRATION ================ 69403.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69404.3 LDB: Largest compute 98 load 0.043681 is 13.3% of average load 0.329565 LDB: Average compute 0.012397 is 3.8% of average load 0.329565 LDB: TIME 69404.3 LOAD: AVG 0.329565 MAX 0.360994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69404.3 LOAD: AVG 0.329565 MAX 0.360994 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69404.3 LOAD: AVG 0.329565 MAX 0.347724 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69404.3 LDB: =============== DONE WITH MIGRATION ================ 69404.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45855500 -151.368 83.4966 61.2705 83.4966 79.6066 -24.6481 61.2705 -24.6481 602.96 GPRESSURE: 45855500 45.6695 -65.3587 54.0363 -100.037 -16.5743 82.2892 176.69 87.535 559.377 PRESSAVG: 45855500 15.4617 -24.8472 33.185 -24.8472 -26.4618 58.8289 33.185 58.8289 1.59113 GPRESSAVG: 45855500 16.5595 -24.2089 35.0085 -24.8205 -25.9513 60.8556 31.2548 56.0228 -0.519957 TIMING: 45855500 CPU: 69403.7, 0.00994882/step Wall: 69403.7, 0.00994883/step, 11.4536 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45855500 1929.1746 10406.2677 6871.2135 80.6327 -81577.6871 797.2271 0.0000 0.0000 24489.2072 -37003.9643 311.2120 -61493.1715 -36821.0362 309.4936 177.0664 196.1576 350624.8959 -3.1363 -3.3039 PRESSURE: 45856000 -63.5701 -345.86 36.5966 -345.86 -8.88171 -323.479 36.5966 -323.479 83.7572 GPRESSURE: 45856000 -140.617 -311.552 -21.7307 -484.305 -49.9537 -241.598 90.7285 -495.483 241.872 PRESSAVG: 45856000 50.0023 -45.0157 5.6703 -45.0157 18.1392 -18.2155 5.6703 -18.2155 34.7652 GPRESSAVG: 45856000 50.412 -44.2173 4.53137 -44.3489 17.8131 -19.6351 7.246 -15.3947 33.499 TIMING: 45856000 CPU: 69408.5, 0.00967012/step Wall: 69408.5, 0.00967012/step, 11.1314 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45856000 1913.4040 10444.7814 6925.0155 77.4314 -81245.3902 692.1367 0.0000 0.0000 24302.1065 -36890.5148 308.8343 -61192.6213 -36710.0410 310.5168 3.7685 17.1007 350437.9634 34.3022 33.9080 PRESSURE: 45856500 -460.787 -203.164 34.9308 -203.164 24.5377 -144.611 34.9308 -144.611 211.34 GPRESSURE: 45856500 -337.866 -285.134 238.576 -139.238 -25.2256 -164.894 -12.8043 -147.268 196.194 PRESSAVG: 45856500 -17.323 -43.3875 -27.2424 -43.3875 -35.4028 -20.0261 -27.2424 -20.0261 -17.5357 GPRESSAVG: 45856500 -19.3601 -45.0371 -27.4946 -44.2703 -36.2979 -17.2571 -27.1266 -19.797 -17.8265 TIMING: 45856500 CPU: 69413.3, 0.00956131/step Wall: 69413.3, 0.00956131/step, 11.0048 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45856500 1922.0496 10292.7604 6882.2634 89.8290 -81131.6368 513.1598 0.0000 0.0000 24563.8518 -36867.7229 312.1606 -61431.5747 -36684.7180 309.8049 -74.9697 -55.6327 351086.2546 -23.4205 -24.4948 LDB: ============= START OF LOAD BALANCING ============== 69419.4 LDB: ============== END OF LOAD BALANCING =============== 69419.4 LDB: =============== DONE WITH MIGRATION ================ 69419.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69419.7 LDB: Largest compute 98 load 0.045465 is 13.8% of average load 0.329998 LDB: Average compute 0.012452 is 3.8% of average load 0.329998 LDB: TIME 69419.8 LOAD: AVG 0.329998 MAX 0.355924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69419.8 LOAD: AVG 0.329998 MAX 0.355924 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69419.8 LOAD: AVG 0.329998 MAX 0.34917 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69419.8 LDB: =============== DONE WITH MIGRATION ================ 69419.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45857000 362.099 -42.5111 -146.704 -42.5111 324.431 91.0407 -146.704 91.0407 638.75 GPRESSURE: 45857000 409.906 -79.7022 -245.567 -66.2126 371.166 150.797 -308.549 -0.966003 614.411 PRESSAVG: 45857000 56.0342 -38.2224 3.75964 -38.2224 -20.6263 8.88717 3.75964 8.88717 -25.3513 GPRESSAVG: 45857000 55.3841 -37.4542 2.22523 -35.6743 -20.2891 10.1756 4.625 8.48043 -25.1766 TIMING: 45857000 CPU: 69418.2, 0.00972241/step Wall: 69418.2, 0.00972241/step, 11.1889 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45857000 1944.2677 10491.8933 6968.1164 85.7063 -81432.0539 795.9275 0.0000 0.0000 24410.4517 -36735.6910 310.2112 -61146.1428 -36567.6473 310.5144 441.7597 465.1611 350421.8429 3.3522 3.3061 PRESSURE: 45857500 -57.1293 -235.03 -160.683 -235.03 59.9634 -106.326 -160.683 -106.326 -34.5221 GPRESSURE: 45857500 -20.8544 -278.656 -275.312 -222.352 78.8277 -96.1675 -116.718 -124.408 -27.6286 PRESSAVG: 45857500 3.89291 -15.2477 -53.2764 -15.2477 -32.8606 -5.11571 -53.2764 -5.11571 2.87103 GPRESSAVG: 45857500 3.25687 -13.6074 -51.4858 -15.8644 -32.9208 -5.91135 -53.301 -5.21654 1.65345 TIMING: 45857500 CPU: 69423, 0.00961457/step Wall: 69423, 0.00961457/step, 11.0634 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45857500 1952.8449 10456.7874 6941.4706 107.0449 -81436.5420 652.3874 0.0000 0.0000 24361.7061 -36964.3009 309.5917 -61326.0069 -36784.4312 310.6783 -10.5627 10.1149 352570.5702 -8.6989 -9.3368 PRESSURE: 45858000 -28.8111 340.179 -136.184 340.179 -78.1423 161.048 -136.184 161.048 -0.982318 GPRESSURE: 45858000 -46.9521 329.226 -158.693 119.26 -97.8591 61.4558 -125.313 194.297 43.7382 PRESSAVG: 45858000 41.4522 8.50323 -12.9316 8.50323 14.8388 -29.3894 -12.9316 -29.3894 -10.8388 GPRESSAVG: 45858000 41.1221 9.48035 -14.9552 9.67192 14.7253 -29.0361 -12.8139 -30.6314 -10.4171 TIMING: 45858000 CPU: 69427.8, 0.00960436/step Wall: 69427.8, 0.00960436/step, 11.0503 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45858000 1927.9725 10457.7058 6812.7604 91.0272 -81461.5084 606.4665 0.0000 0.0000 24479.2203 -37086.3558 311.0851 -61565.5761 -36914.7933 310.6428 -35.9786 -33.6910 350720.8040 15.1507 15.1434 PRESSURE: 45858500 104.809 -66.5485 -379.668 -66.5485 266.31 216.723 -379.668 216.723 -9.82724 GPRESSURE: 45858500 -36.1737 -34.8497 -377.089 -204.507 277.125 389.983 -464.975 103.52 184.96 PRESSAVG: 45858500 34.3356 25.0031 -40.4415 25.0031 -18.702 27.8465 -40.4415 27.8465 -3.16126 GPRESSAVG: 45858500 33.5919 23.0003 -40.4207 26.2784 -16.8019 27.8139 -41.0326 29.1873 -3.23672 TIMING: 45858500 CPU: 69432.6, 0.00965782/step Wall: 69432.6, 0.00965782/step, 11.1105 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45858500 1863.2703 10511.2040 6931.9935 86.0766 -81295.5903 568.6286 0.0000 0.0000 24212.6046 -37121.8126 307.6969 -61334.4172 -36947.4739 310.4638 120.4306 141.9704 351076.5519 4.1574 4.5178 LDB: ============= START OF LOAD BALANCING ============== 69434.8 LDB: ============== END OF LOAD BALANCING =============== 69434.8 LDB: =============== DONE WITH MIGRATION ================ 69434.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69435.2 LDB: Largest compute 2514 load 0.046978 is 14.3% of average load 0.328810 LDB: Average compute 0.012437 is 3.8% of average load 0.328810 LDB: TIME 69435.2 LOAD: AVG 0.32881 MAX 0.356757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69435.2 LOAD: AVG 0.32881 MAX 0.356757 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69435.2 LOAD: AVG 0.32881 MAX 0.347926 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69435.2 LDB: =============== DONE WITH MIGRATION ================ 69435.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45859000 -146.973 88.9314 27.7163 88.9314 29.7949 -287.851 27.7163 -287.851 33.8545 GPRESSURE: 45859000 -269.842 -62.1665 59.752 158.253 33.0165 -287.497 27.3119 -239.856 181.103 PRESSAVG: 45859000 -30.3206 -39.4971 12.3983 -39.4971 39.6866 85.8924 12.3983 85.8924 5.14996 GPRESSAVG: 45859000 -29.3935 -40.7905 10.9555 -39.7808 36.9908 86.036 12.1628 85.396 5.8146 TIMING: 45859000 CPU: 69437.4, 0.00968558/step Wall: 69437.4, 0.00968558/step, 11.1411 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45859000 1918.8920 10407.6179 6921.9899 98.1199 -81491.3405 832.3722 0.0000 0.0000 24474.5159 -36837.8327 311.0253 -61312.3486 -36656.2926 311.0444 -27.7747 -18.5741 350752.9125 4.8387 4.4707 PRESSURE: 45859500 205.351 -503.502 153.798 -503.502 -60.5497 113.444 153.798 113.444 -472.707 GPRESSURE: 45859500 125.644 -307.504 133.222 -302.686 -74.3196 19.2608 64.5227 147.163 -313.976 PRESSAVG: 45859500 37.4884 -25.3073 -38.1749 -25.3073 -27.2069 44.5422 -38.1749 44.5422 -13.1001 GPRESSAVG: 45859500 37.0344 -23.611 -38.4863 -24.9407 -26.1064 43.5866 -37.8669 45.8566 -14.9237 TIMING: 45859500 CPU: 69442.2, 0.0095992/step Wall: 69442.2, 0.0095992/step, 11.0404 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45859500 1956.4447 10473.3513 6880.3600 97.4874 -81353.3328 617.2974 0.0000 0.0000 24361.7741 -36966.6179 309.5926 -61328.3920 -36786.4360 311.0360 -109.3021 -87.5504 350263.0353 -0.9395 -1.3319 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 -173.411 57.0395 -177.581 57.0395 -537.912 -14.8289 -177.581 -14.8289 138.867 GPRESSURE: 45860000 -124.946 -56.0088 -271.478 -63.2638 -354.093 -211.512 -180.644 -17.8732 33.5594 PRESSAVG: 45860000 51.2483 -10.3464 -53.3078 -10.3464 -97.0512 31.6379 -53.3078 31.6379 -8.38472 GPRESSAVG: 45860000 49.676 -10.5957 -53.8188 -11.7928 -96.2227 31.9597 -52.203 29.3756 -9.55746 TIMING: 45860000 CPU: 69447.1, 0.00974887/step Wall: 69447.1, 0.00974887/step, 11.2112 hours remaining, 3951.605469 MB of memory 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 1958.7050 10373.7761 6867.9637 86.5062 -81340.7142 468.5473 0.0000 0.0000 24496.9537 -37088.2622 311.3105 -61585.2160 -36914.2069 310.1147 -190.8187 -148.4932 349435.5335 -18.0625 -18.7014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45860000 LDB: ============= START OF LOAD BALANCING ============== 69450.3 LDB: ============== END OF LOAD BALANCING =============== 69450.3 LDB: =============== DONE WITH MIGRATION ================ 69450.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69450.7 LDB: Largest compute 98 load 0.045085 is 13.7% of average load 0.329972 LDB: Average compute 0.012464 is 3.8% of average load 0.329972 LDB: TIME 69450.7 LOAD: AVG 0.329972 MAX 0.360245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69450.7 LOAD: AVG 0.329972 MAX 0.360245 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69450.7 LOAD: AVG 0.329972 MAX 0.349202 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69450.7 LDB: =============== DONE WITH MIGRATION ================ 69450.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45860500 16.8923 101.941 170.22 101.941 304.405 -204.1 170.22 -204.1 104.991 GPRESSURE: 45860500 89.5687 -11.361 114.486 19.459 265.253 -214.7 237.94 -363.339 128.292 PRESSAVG: 45860500 -34.9049 -49.1331 -8.00701 -49.1331 14.9083 -27.8129 -8.00701 -27.8129 23.5359 GPRESSAVG: 45860500 -35.5602 -48.7592 -7.50218 -50.9239 13.4298 -27.518 -6.98423 -27.1476 25.5489 TIMING: 45860500 CPU: 69452, 0.00973312/step Wall: 69452, 0.00973311/step, 11.1917 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45860500 1867.1170 10514.9560 6797.9600 98.9421 -81312.4349 662.2841 0.0000 0.0000 24412.2666 -36958.9091 310.2343 -61371.1757 -36774.6324 310.5321 142.0958 161.0377 350545.2112 1.1798 1.1395 PRESSURE: 45861000 -308.303 228.66 -497.769 228.66 -400.285 -184.22 -497.769 -184.22 -808.621 GPRESSURE: 45861000 -211.031 26.7871 -593.15 55.9215 -438.832 -196.538 -784.001 -276.827 -754.935 PRESSAVG: 45861000 10.3111 -36.9475 7.11542 -36.9475 -32.5512 41.4292 7.11542 41.4292 -0.215689 GPRESSAVG: 45861000 8.139 -39.061 6.90591 -35.9477 -31.1124 41.7796 6.35124 39.7783 -0.953142 TIMING: 45861000 CPU: 69456.8, 0.00959678/step Wall: 69456.8, 0.00959678/step, 11.0336 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45861000 1873.2415 10426.9069 6892.4937 84.0587 -80897.3089 357.9836 0.0000 0.0000 24496.1798 -36766.4447 311.3006 -61262.6245 -36589.6520 310.7911 -505.7363 -468.2661 351199.6247 -7.4853 -7.9755 PRESSURE: 45861500 463.603 -17.9861 51.7189 -17.9861 675.498 428.841 51.7189 428.841 82.8404 GPRESSURE: 45861500 485.705 7.14479 -19.7769 103.382 560.236 267.682 150.951 466.016 210.017 PRESSAVG: 45861500 29.1885 -12.5593 -42.044 -12.5593 -22.0596 5.22086 -42.044 5.22086 7.15328 GPRESSAVG: 45861500 30.6624 -12.9211 -41.7183 -12.4231 -20.8868 4.56597 -40.0635 4.22586 6.97117 TIMING: 45861500 CPU: 69461.6, 0.00966217/step Wall: 69461.6, 0.00966217/step, 11.1075 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45861500 1869.0012 10415.4711 6906.0233 73.5864 -81216.1103 598.4755 0.0000 0.0000 24548.2089 -36805.3440 311.9618 -61353.5529 -36621.5217 311.5268 407.3140 418.6528 349770.3786 4.7607 5.5823 LDB: ============= START OF LOAD BALANCING ============== 69465.7 LDB: ============== END OF LOAD BALANCING =============== 69465.7 LDB: =============== DONE WITH MIGRATION ================ 69465.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69466.1 LDB: Largest compute 2523 load 0.043384 is 13.2% of average load 0.329805 LDB: Average compute 0.012465 is 3.8% of average load 0.329805 LDB: TIME 69466.1 LOAD: AVG 0.329805 MAX 0.352492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69466.1 LOAD: AVG 0.329805 MAX 0.352492 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69466.1 LOAD: AVG 0.329805 MAX 0.348547 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69466.1 LDB: =============== DONE WITH MIGRATION ================ 69466.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45862000 742.593 -127.159 102.628 -127.159 196.095 240.562 102.628 240.562 23.6633 GPRESSURE: 45862000 786.055 -113.03 281.876 -116.554 263.029 372.801 119.831 169.666 57.885 PRESSAVG: 45862000 5.58712 -52.5757 -9.11657 -52.5757 -67.0811 10.021 -9.11657 10.021 -20.3364 GPRESSAVG: 45862000 7.22913 -52.9889 -9.6999 -51.7989 -65.9425 10.6608 -10.3633 8.45705 -20.5763 TIMING: 45862000 CPU: 69466.4, 0.009605/step Wall: 69466.4, 0.009605/step, 11.0404 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45862000 1879.4267 10500.2725 6849.5358 83.2002 -81460.5034 776.0994 0.0000 0.0000 24573.9936 -36797.9751 312.2895 -61371.9687 -36615.3627 310.7235 320.7835 368.9897 349620.2522 -27.2768 -26.4299 PRESSURE: 45862500 -544.735 133.502 10.4553 133.502 -413.815 176.923 10.4553 176.923 275.281 GPRESSURE: 45862500 -530.389 210.972 119.278 150.567 -493.49 91.5728 -6.74632 90.6242 361.693 PRESSAVG: 45862500 -35.2738 5.4894 34.6313 5.4894 26.1149 3.02067 34.6313 3.02067 0.0667848 GPRESSAVG: 45862500 -34.4428 7.87719 34.8464 4.9622 24.4936 2.32383 36.7931 3.43277 1.60365 TIMING: 45862500 CPU: 69471.3, 0.00972549/step Wall: 69471.3, 0.00972549/step, 11.1776 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45862500 1880.8436 10565.3884 6888.3577 87.6676 -81243.9282 460.2556 0.0000 0.0000 24412.9206 -36948.4947 310.2426 -61361.4153 -36771.0003 311.6448 -227.7561 -220.7288 351296.8560 -3.0307 -2.7818 PRESSURE: 45863000 2.55096 -62.6016 152.778 -62.6016 132.216 2.34084 152.778 2.34084 199.93 GPRESSURE: 45863000 50.5955 196.22 8.13284 -236.061 294.132 -121.618 157.571 -1.35638 140.973 PRESSAVG: 45863000 9.60125 -4.60971 -38.4938 -4.60971 -3.90945 29.8312 -38.4938 29.8312 25.3883 GPRESSAVG: 45863000 8.14709 -6.04887 -39.7044 -6.71698 -4.07052 29.132 -39.8755 31.0417 24.6935 TIMING: 45863000 CPU: 69476.1, 0.00960404/step Wall: 69476.1, 0.00960404/step, 11.0366 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45863000 1966.6481 10301.2226 6856.1436 99.5920 -81446.3223 766.7685 0.0000 0.0000 24447.2893 -37008.6583 310.6793 -61455.9475 -36840.0930 310.9160 111.5656 161.9003 350776.6631 10.3600 9.5900 LDB: ============= START OF LOAD BALANCING ============== 69481.1 LDB: ============== END OF LOAD BALANCING =============== 69481.1 LDB: =============== DONE WITH MIGRATION ================ 69481.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69481.5 LDB: Largest compute 98 load 0.044347 is 13.4% of average load 0.331200 LDB: Average compute 0.012438 is 3.8% of average load 0.331200 LDB: TIME 69481.5 LOAD: AVG 0.3312 MAX 0.353551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69481.5 LOAD: AVG 0.3312 MAX 0.353551 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69481.5 LOAD: AVG 0.3312 MAX 0.350315 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69481.5 LDB: =============== DONE WITH MIGRATION ================ 69481.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45863500 277.669 -360.489 374.342 -360.489 -431.47 -55.7679 374.342 -55.7679 -74.7517 GPRESSURE: 45863500 338.34 -284.744 440.96 -385.75 -309.477 -136.884 328.322 -29.5893 -159.025 PRESSAVG: 45863500 -6.7685 -79.0745 -7.38375 -79.0745 8.78337 -32.2521 -7.38375 -32.2521 -17.7165 GPRESSAVG: 45863500 -6.80273 -79.9285 -6.20714 -79.0425 9.97573 -31.2917 -8.38534 -32.7435 -16.9462 TIMING: 45863500 CPU: 69480.9, 0.00964208/step Wall: 69480.9, 0.00964208/step, 11.079 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45863500 1930.7516 10469.1469 6888.0111 90.9159 -81482.0790 579.0438 0.0000 0.0000 24468.2862 -37055.9236 310.9462 -61524.2097 -36881.1996 309.7361 -76.1843 -43.3872 350128.6633 -5.2339 -4.5911 PRESSURE: 45864000 252.548 234.037 -19.3397 234.037 797.049 58.9589 -19.3397 58.9589 383.198 GPRESSURE: 45864000 254.966 199.921 -44.9702 -25.6426 797.541 -8.6211 54.7716 69.6439 437.988 PRESSAVG: 45864000 -52.1132 -49.0464 -39.2439 -49.0464 25.1245 9.568 -39.2439 9.568 2.42525 GPRESSAVG: 45864000 -54.0313 -48.3838 -40.8666 -47.3556 27.8341 9.63251 -38.6235 7.48337 2.31515 TIMING: 45864000 CPU: 69485.7, 0.00966958/step Wall: 69485.7, 0.00966958/step, 11.1093 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45864000 1923.9896 10487.4058 6813.3461 94.6455 -81613.3836 803.8382 0.0000 0.0000 24417.2457 -37072.9126 310.2975 -61490.1584 -36898.6002 310.7975 477.5981 496.8317 350422.3348 -8.1878 -7.9607 PRESSURE: 45864500 732.155 -187.813 -111.06 -187.813 39.309 78.5033 -111.06 78.5033 -286.859 GPRESSURE: 45864500 740.674 -359.416 -127.277 -302.932 95.8582 65.6283 -199.511 82.8655 -225.842 PRESSAVG: 45864500 -44.6105 -98.3683 -25.8378 -98.3683 -40.7886 -25.0759 -25.8378 -25.0759 -1.46564 GPRESSAVG: 45864500 -45.4003 -99.1704 -26.219 -100.557 -39.2153 -26.6566 -24.8402 -23.3459 -1.2102 TIMING: 45864500 CPU: 69490.5, 0.00958055/step Wall: 69490.5, 0.00958055/step, 11.0057 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45864500 1893.5439 10453.9597 6850.8306 95.0686 -81307.0861 684.2468 0.0000 0.0000 24046.2128 -37283.2237 305.5824 -61329.4365 -37104.4398 309.3531 161.5351 203.5634 350320.6945 -28.9549 -28.6086 LDB: ============= START OF LOAD BALANCING ============== 69496.6 LDB: ============== END OF LOAD BALANCING =============== 69496.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69496.6 LDB: ============= START OF LOAD BALANCING ============== 69497 LDB: Largest compute 2514 load 0.044433 is 13.4% of average load 0.330569 LDB: Average compute 0.012466 is 3.8% of average load 0.330569 LDB: TIME 69497 LOAD: AVG 0.330569 MAX 0.362238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69497 LOAD: AVG 0.330569 MAX 0.362238 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69497 LOAD: AVG 0.330569 MAX 0.34996 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69497 LDB: =============== DONE WITH MIGRATION ================ 69497 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 141.095 -105.123 251.249 -105.123 -349.94 56.2067 251.249 56.2067 -54.8614 GPRESSURE: 45865000 150.73 202.809 305.346 -97.0021 -265.822 81.6559 318.049 71.4444 -18.9681 PRESSAVG: 45865000 11.1982 -6.5811 -38.351 -6.5811 34.367 -57.641 -38.351 -57.641 14.4781 GPRESSAVG: 45865000 11.0849 -6.47892 -38.6143 -7.42741 33.8462 -57.3256 -38.454 -57.3731 14.565 TIMING: 45865000 CPU: 69495.4, 0.00972599/step Wall: 69495.4, 0.00972599/step, 11.1714 hours remaining, 3951.605469 MB of memory 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 1900.7030 10331.2895 6884.7027 90.9984 -81738.4994 769.6194 0.0000 0.0000 24369.2679 -37391.9186 309.6878 -61761.1865 -37215.3999 308.7038 -87.9020 -44.6868 350637.6976 20.0145 19.8320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45865000 PRESSURE: 45865500 326.954 12.4394 196.877 12.4394 407.519 174.917 196.877 174.917 713.728 GPRESSURE: 45865500 258.969 48.6529 133.708 98.6988 532.705 181.579 294.599 3.54124 724.205 PRESSAVG: 45865500 22.2756 -60.4144 8.44957 -60.4144 -28.5441 11.4228 8.44957 11.4228 -4.28212 GPRESSAVG: 45865500 22.5636 -60.4679 6.97797 -59.5022 -27.5951 11.2771 9.79949 9.83184 -4.11185 TIMING: 45865500 CPU: 69500.2, 0.00963248/step Wall: 69500.2, 0.00963248/step, 11.0626 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45865500 1879.7603 10472.2597 6914.1256 82.9445 -81655.1010 844.7731 0.0000 0.0000 24408.8047 -37052.4331 310.1903 -61461.2378 -36875.0661 308.9515 482.7338 505.2932 349284.4296 -3.5169 -3.0478 PRESSURE: 45866000 50.8551 -240.924 364.28 -240.924 308.128 209.82 364.28 209.82 18.6421 GPRESSURE: 45866000 94.0387 -341.018 451.256 -120.602 370.673 179.799 207.002 170.713 -35.7458 PRESSAVG: 45866000 52.9811 -48.3944 15.2905 -48.3944 17.8917 16.0325 15.2905 16.0325 -29.9598 GPRESSAVG: 45866000 52.1537 -48.3924 14.8551 -47.8464 19.4056 15.8424 16.5419 18.0277 -29.0551 TIMING: 45866000 CPU: 69505, 0.00961233/step Wall: 69505, 0.00961233/step, 11.0382 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45866000 1858.5538 10536.6270 6881.3993 91.1121 -81379.9368 614.1253 0.0000 0.0000 24349.2828 -37048.8364 309.4339 -61398.1192 -36878.7237 310.6501 125.8752 142.9887 351267.9778 13.6377 14.1681 PRESSURE: 45866500 436.942 85.1842 190.99 85.1842 103.183 -439.304 190.99 -439.304 345.673 GPRESSURE: 45866500 465.046 73.8335 196.155 140.132 85.6249 -325.292 16.9966 -477.473 323.736 PRESSAVG: 45866500 56.2105 -17.6906 -44.266 -17.6906 -4.10249 31.8151 -44.266 31.8151 2.60657 GPRESSAVG: 45866500 56.6348 -19.0792 -43.0639 -18.7515 -4.01486 32.7904 -46.5166 30.2329 3.72172 TIMING: 45866500 CPU: 69509.8, 0.00960373/step Wall: 69509.8, 0.00960373/step, 11.0269 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45866500 1898.2306 10486.5124 6867.7075 91.7746 -81696.7160 742.3971 0.0000 0.0000 24327.8883 -37282.2054 309.1620 -61610.0938 -37103.5226 310.2207 295.2660 291.4689 350062.6697 18.2382 18.7806 LDB: ============= START OF LOAD BALANCING ============== 69512 LDB: ============== END OF LOAD BALANCING =============== 69512 LDB: =============== DONE WITH MIGRATION ================ 69512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69512.4 LDB: Largest compute 2514 load 0.045175 is 13.7% of average load 0.329768 LDB: Average compute 0.012436 is 3.8% of average load 0.329768 LDB: TIME 69512.4 LOAD: AVG 0.329768 MAX 0.357556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69512.4 LOAD: AVG 0.329768 MAX 0.357556 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69512.4 LOAD: AVG 0.329768 MAX 0.348581 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69512.4 LDB: =============== DONE WITH MIGRATION ================ 69512.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45867000 545.191 279.029 -166.372 279.029 316.22 -308.613 -166.372 -308.613 23.9077 GPRESSURE: 45867000 504.651 213.153 -223.641 179.013 359.569 -187.339 -215.812 -381.03 63.9983 PRESSAVG: 45867000 46.176 -23.3733 25.7971 -23.3733 -31.9881 -37.3601 25.7971 -37.3601 35.2073 GPRESSAVG: 45867000 47.3554 -22.1331 26.7135 -20.7282 -32.3997 -39.3142 24.9991 -34.4557 36.8437 TIMING: 45867000 CPU: 69514.7, 0.00973255/step Wall: 69514.7, 0.00973255/step, 11.1735 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45867000 1953.2623 10399.3804 6859.5274 100.6976 -81785.5017 855.3366 0.0000 0.0000 24404.4937 -37212.8037 310.1355 -61617.2974 -37039.3914 309.3019 295.1061 309.4062 349052.2460 16.4651 17.2665 PRESSURE: 45867500 -685.56 33.7101 -111.729 33.7101 -860.25 -317.144 -111.729 -317.144 -498.606 GPRESSURE: 45867500 -696.478 -6.2969 69.8905 105.277 -794.341 -122.003 -227.748 -299.533 -516.083 PRESSAVG: 45867500 37.2797 -49.5778 2.2245 -49.5778 -4.23422 -31.4535 2.2245 -31.4535 14.4571 GPRESSAVG: 45867500 36.9721 -50.0388 3.07882 -51.5223 -3.44783 -29.9848 1.53855 -34.2676 13.6186 TIMING: 45867500 CPU: 69519.5, 0.00970093/step Wall: 69519.5, 0.00970093/step, 11.1359 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45867500 1931.7684 10479.5498 6932.9284 81.5388 -81114.3721 344.7294 0.0000 0.0000 24451.9690 -36891.8883 310.7388 -61343.8573 -36718.8565 310.5887 -681.4717 -668.9674 350369.5696 15.8342 15.7143 PRESSURE: 45868000 398.519 750.047 -159.134 750.047 347 -112.315 -159.134 -112.315 -297.091 GPRESSURE: 45868000 383.749 636.444 -147.886 676.589 231.556 -211.664 -143.456 -120.638 -152.419 PRESSAVG: 45868000 16.5642 5.83754 -55.9176 5.83754 0.656774 -0.81374 -55.9176 -0.81374 -10.2984 GPRESSAVG: 45868000 17.3806 4.68597 -56.5498 7.20113 2.91503 -2.19215 -55.7422 -1.11927 -8.78466 TIMING: 45868000 CPU: 69524.4, 0.00972066/step Wall: 69524.4, 0.00972066/step, 11.1572 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45868000 1851.6897 10476.9336 6892.1564 88.4497 -81269.1385 522.7508 0.0000 0.0000 24529.3998 -36907.7587 311.7228 -61437.1585 -36724.3306 310.8556 149.4761 154.2952 349609.5172 2.3075 3.8370 LDB: ============= START OF LOAD BALANCING ============== 69527.5 LDB: ============== END OF LOAD BALANCING =============== 69527.5 LDB: =============== DONE WITH MIGRATION ================ 69527.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69527.9 LDB: Largest compute 100 load 0.047539 is 14.4% of average load 0.329570 LDB: Average compute 0.012474 is 3.8% of average load 0.329570 LDB: TIME 69527.9 LOAD: AVG 0.32957 MAX 0.362073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69527.9 LOAD: AVG 0.32957 MAX 0.362073 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69527.9 LOAD: AVG 0.32957 MAX 0.348634 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69527.9 LDB: =============== DONE WITH MIGRATION ================ 69527.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45868500 285.444 33.8273 -93.1798 33.8273 199.559 63.0053 -93.1798 63.0053 -506.238 GPRESSURE: 45868500 304.645 -65.9684 -169.379 95.3095 306.04 93.2562 17.2861 139.344 -580.225 PRESSAVG: 45868500 19.4607 -31.6716 -33.363 -31.6716 6.65685 52.7635 -33.363 52.7635 39.0059 GPRESSAVG: 45868500 18.5709 -29.3606 -33.9398 -34.3168 6.48211 51.4599 -33.1117 51.8501 40.117 TIMING: 45868500 CPU: 69529.2, 0.00971107/step Wall: 69529.2, 0.00971108/step, 11.1448 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45868500 1924.8665 10429.0643 6916.5420 80.9400 -81332.3952 547.7245 0.0000 0.0000 24320.8666 -37112.3912 309.0727 -61433.2579 -36929.2426 310.0819 -7.0786 10.1534 348573.4945 21.7078 21.7234 PRESSURE: 45869000 -593.274 -118.185 -343.508 -118.185 -354.709 13.3981 -343.508 13.3981 512.136 GPRESSURE: 45869000 -583.867 -176.063 -138.169 -49.9832 -281.298 -148.74 -383.376 172.387 542.055 PRESSAVG: 45869000 -43.454 -9.31792 -43.3099 -9.31792 45.0773 42.9497 -43.3099 42.9497 25.6863 GPRESSAVG: 45869000 -41.8014 -10.7467 -44.2341 -8.73878 46.6539 43.3377 -41.8693 44.1784 24.4369 TIMING: 45869000 CPU: 69534.1, 0.00969405/step Wall: 69534.1, 0.00969405/step, 11.1239 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45869000 1926.9149 10376.5149 6835.4986 85.8568 -81199.5298 581.7382 0.0000 0.0000 24441.1737 -36951.8328 310.6016 -61393.0066 -36769.6883 309.9312 -145.2823 -107.7034 351534.0625 9.1032 9.7631 PRESSURE: 45869500 -101.471 60.9987 273.615 60.9987 -24.3168 -265.73 273.615 -265.73 94.8146 GPRESSURE: 45869500 -110.812 115.904 296.337 123.313 61.5195 -150.666 179.591 -247.416 63.1149 PRESSAVG: 45869500 18.9397 -59.6019 -4.21093 -59.6019 34.3394 66.9402 -4.21093 66.9402 32.6035 GPRESSAVG: 45869500 19.2099 -60.0306 -5.51389 -60.9531 33.7318 67.4401 -2.96741 67.6628 34.6868 TIMING: 45869500 CPU: 69539, 0.00977516/step Wall: 69539, 0.00977516/step, 11.2156 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45869500 1910.9513 10493.5438 6914.9240 101.1363 -81420.4439 482.3730 0.0000 0.0000 24327.9820 -37189.5335 309.1632 -61517.5155 -37013.9624 310.6515 -10.3243 4.6075 349760.6453 28.6275 29.2095 LDB: ============= START OF LOAD BALANCING ============== 69543.1 LDB: ============== END OF LOAD BALANCING =============== 69543.1 LDB: =============== DONE WITH MIGRATION ================ 69543.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69543.5 LDB: Largest compute 100 load 0.042578 is 12.9% of average load 0.328852 LDB: Average compute 0.012442 is 3.8% of average load 0.328852 LDB: TIME 69543.5 LOAD: AVG 0.328852 MAX 0.352017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69543.5 LOAD: AVG 0.328852 MAX 0.352017 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69543.5 LOAD: AVG 0.328852 MAX 0.348422 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69543.5 LDB: =============== DONE WITH MIGRATION ================ 69543.5 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 325.35 95.3947 -110.123 95.3947 180.294 -37.4365 -110.123 -37.4365 176.022 GPRESSURE: 45870000 255.379 81.3946 -10.8755 187.68 143.31 167.59 -207.456 -148.999 283.852 PRESSAVG: 45870000 38.8574 -1.06323 -40.6116 -1.06323 -32.7935 80.6785 -40.6116 80.6785 -20.5136 GPRESSAVG: 45870000 40.227 -2.0349 -41.1337 -0.170043 -33.6101 81.0275 -41.5636 78.8763 -19.2945 TIMING: 45870000 CPU: 69543.8, 0.00972572/step Wall: 69543.8, 0.00972572/step, 11.1576 hours remaining, 3951.605469 MB of memory 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 1838.8353 10506.3041 6845.8612 91.9128 -81433.5695 441.4242 0.0000 0.0000 24443.0012 -37266.2307 310.6248 -61709.2319 -37082.7425 309.0225 227.2219 227.5136 349029.0759 -4.8166 -4.2258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45870000 PRESSURE: 45870500 -241.546 215.276 -38.876 215.276 -391.326 160.349 -38.876 160.349 -292.29 GPRESSURE: 45870500 -287.474 180.096 -163.48 369.452 -238.812 134.357 267.668 138.739 -302.67 PRESSAVG: 45870500 33.9294 -15.1886 9.67083 -15.1886 -16.8983 52.7277 9.67083 52.7277 -19.385 GPRESSAVG: 45870500 35.1961 -17.6956 8.30526 -16.9346 -16.1737 52.4328 10.2925 54.1697 -19.1245 TIMING: 45870500 CPU: 69548.7, 0.00970365/step Wall: 69548.7, 0.00970365/step, 11.1309 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45870500 1879.8556 10291.2176 6871.9361 78.8357 -81415.2784 599.4655 0.0000 0.0000 24561.6501 -37132.3178 312.1326 -61693.9679 -36949.6591 309.7226 -308.3872 -276.3187 351315.8758 -0.7846 -0.0340 PRESSURE: 45871000 -381.628 42.5216 -2.29398 42.5216 -164.799 -308.253 -2.29398 -308.253 473.137 GPRESSURE: 45871000 -437.132 -8.58 51.987 59.1271 -81.8277 -324.078 -244.233 -101.663 475.945 PRESSAVG: 45871000 52.0267 16.2411 -8.61799 16.2411 -32.2451 -8.41709 -8.61799 -8.41709 -11.3202 GPRESSAVG: 45871000 51.3469 15.9711 -8.58866 15.1784 -32.2412 -7.9808 -10.0886 -8.16374 -11.4807 TIMING: 45871000 CPU: 69553.5, 0.00970833/step Wall: 69553.5, 0.00970833/step, 11.1349 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45871000 1861.8505 10353.6311 6875.1036 88.2478 -81524.6965 569.7533 0.0000 0.0000 24607.4986 -37168.6117 312.7153 -61776.1103 -36991.1596 309.2973 -24.4299 -14.3382 351878.9926 2.8204 2.5416 LDB: ============= START OF LOAD BALANCING ============== 69558.7 LDB: ============== END OF LOAD BALANCING =============== 69558.7 LDB: =============== DONE WITH MIGRATION ================ 69558.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69559.1 LDB: Largest compute 2527 load 0.044518 is 13.5% of average load 0.329888 LDB: Average compute 0.012445 is 3.8% of average load 0.329888 LDB: TIME 69559.1 LOAD: AVG 0.329888 MAX 0.353664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69559.1 LOAD: AVG 0.329888 MAX 0.353664 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69559.1 LOAD: AVG 0.329888 MAX 0.349338 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69559.1 LDB: =============== DONE WITH MIGRATION ================ 69559.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45871500 -354.158 28.307 19.808 28.307 -448.822 78.6967 19.808 78.6967 -93.4444 GPRESSURE: 45871500 -370.783 141.805 187.909 12.6289 -472.125 87.833 -128.065 217.13 -99.6382 PRESSAVG: 45871500 2.75006 5.32132 -15.8317 5.32132 -9.27097 22.8185 -15.8317 22.8185 12.3356 GPRESSAVG: 45871500 4.30444 6.2052 -16.3464 5.22353 -8.34422 21.8634 -14.2653 24.6548 13.8691 TIMING: 45871500 CPU: 69558.4, 0.0098001/step Wall: 69558.4, 0.0098001/step, 11.2388 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45871500 1917.6515 10569.0692 6879.3035 84.8007 -81201.1753 377.7156 0.0000 0.0000 24323.7846 -37048.8502 309.1098 -61372.6348 -36873.2917 309.9319 -298.8084 -314.1822 350057.6558 1.9382 3.2765 PRESSURE: 45872000 -321.889 -354.722 -93.5666 -354.722 40.5903 -241.225 -93.5666 -241.225 576.196 GPRESSURE: 45872000 -339.768 -160.116 111.615 -222.841 166.656 -79.4498 -188.392 -58.3331 512.358 PRESSAVG: 45872000 55.5958 -37.8489 -8.83209 -37.8489 -69.255 -20.9021 -8.83209 -20.9021 24.3739 GPRESSAVG: 45872000 54.629 -38.7728 -6.98446 -36.314 -66.33 -19.1981 -10.1012 -20.8996 24.6902 TIMING: 45872000 CPU: 69563.3, 0.00972738/step Wall: 69563.3, 0.00972738/step, 11.1541 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45872000 1878.8113 10421.4401 6944.1552 82.9737 -81435.7848 608.9566 0.0000 0.0000 24400.3652 -37099.0827 310.0830 -61499.4479 -36921.5170 310.1192 98.2989 113.0819 350177.6532 3.5715 4.3297 PRESSURE: 45872500 242.272 -51.8557 87.5515 -51.8557 371.54 371.331 87.5515 371.331 -101.973 GPRESSURE: 45872500 357.404 -330.511 180.42 18.1536 304.098 230.22 -23.9477 338.936 -67.8746 PRESSAVG: 45872500 9.66303 -28.3392 -5.8025 -28.3392 9.60456 76.285 -5.8025 76.285 -12.3686 GPRESSAVG: 45872500 10.6041 -29.223 -7.16903 -28.9509 6.77114 77.6192 -6.79175 73.1365 -10.0097 TIMING: 45872500 CPU: 69568.2, 0.00972931/step Wall: 69568.2, 0.00972931/step, 11.1549 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45872500 1947.8300 10436.1880 6883.6887 86.8608 -81351.3887 452.3774 0.0000 0.0000 24459.8651 -37084.5788 310.8391 -61544.4438 -36906.4544 310.8197 170.6130 197.8758 349485.3181 2.2997 2.4552 LDB: ============= START OF LOAD BALANCING ============== 69574.2 LDB: ============== END OF LOAD BALANCING =============== 69574.2 LDB: =============== DONE WITH MIGRATION ================ 69574.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69574.6 LDB: Largest compute 100 load 0.045036 is 13.7% of average load 0.329547 LDB: Average compute 0.012454 is 3.8% of average load 0.329547 LDB: TIME 69574.6 LOAD: AVG 0.329547 MAX 0.359337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69574.6 LOAD: AVG 0.329547 MAX 0.359337 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69574.6 LOAD: AVG 0.329547 MAX 0.349114 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69574.6 LDB: =============== DONE WITH MIGRATION ================ 69574.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45873000 -261.993 -21.3733 477.255 -21.3733 -426.43 -5.23121 477.255 -5.23121 -84.9568 GPRESSURE: 45873000 -347.185 27.2412 413.085 -3.87151 -335.296 -122.696 246.444 69.0351 -58.3878 PRESSAVG: 45873000 -38.0987 -57.2097 -54.9917 -57.2097 18.5363 81.2037 -54.9917 81.2037 -15.8512 GPRESSAVG: 45873000 -37.0195 -55.7645 -54.0671 -55.6817 18.6738 80.5142 -53.626 80.8286 -16.8823 TIMING: 45873000 CPU: 69573, 0.00975867/step Wall: 69573, 0.00975867/step, 11.1872 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45873000 1890.2652 10481.8521 6875.4476 98.4675 -81508.1392 545.7719 0.0000 0.0000 24595.6258 -37020.7091 312.5644 -61616.3349 -36838.5297 310.6804 -257.7933 -246.9560 350629.9075 -11.8045 -11.7427 PRESSURE: 45873500 -59.8187 -185.453 226.439 -185.453 -242.741 128.763 226.439 128.763 -284.129 GPRESSURE: 45873500 -159.841 -211.599 156.63 -261.01 -181.416 217.53 307.081 181.896 -245.648 PRESSAVG: 45873500 -44.5118 -61.5343 14.7239 -61.5343 45.2273 59.8555 14.7239 59.8555 -9.21634 GPRESSAVG: 45873500 -44.6332 -62.2659 16.3989 -63.2473 44.4374 58.8489 12.8577 62.1432 -9.576 TIMING: 45873500 CPU: 69577.9, 0.00969763/step Wall: 69577.9, 0.00969763/step, 11.1159 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45873500 1988.7385 10526.4784 6902.4942 85.4612 -81602.4203 723.2407 0.0000 0.0000 24379.3074 -36996.6999 309.8154 -61376.0073 -36816.6624 310.7331 -195.5628 -195.6352 350308.6912 -2.8336 -3.2573 PRESSURE: 45874000 302.867 188.051 -202.423 188.051 50.0812 140.513 -202.423 140.513 -129.048 GPRESSURE: 45874000 288.478 169.229 -299.592 136.664 130.883 106.166 -420.195 136.658 -132.819 PRESSAVG: 45874000 -32.0795 -39.3664 -24.1635 -39.3664 -49.2743 60.675 -24.1635 60.675 -37.4449 GPRESSAVG: 45874000 -32.2584 -38.8856 -24.5284 -37.4151 -50.4778 60.7119 -23.7437 59.3864 -38.4983 TIMING: 45874000 CPU: 69582.7, 0.00969086/step Wall: 69582.7, 0.00969086/step, 11.1068 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45874000 1908.4325 10543.5198 6865.3663 88.9536 -81411.4720 674.5498 0.0000 0.0000 24287.0817 -37043.5683 308.6434 -61330.6500 -36863.7183 310.3393 74.6332 95.5138 349764.5977 -39.5996 -40.4115 PRESSURE: 45874500 -526.645 28.2295 -230.597 28.2295 -269.991 377.995 -230.597 377.995 -664.664 GPRESSURE: 45874500 -561.942 -56.1296 -60.5241 74.4729 -276.324 448.446 -241.533 393.707 -502.105 PRESSAVG: 45874500 10.1499 17.0508 2.14012 17.0508 19.4774 65.7843 2.14012 65.7843 18.3994 GPRESSAVG: 45874500 9.20123 15.6252 0.552058 16.4571 19.4319 67.4331 1.39776 66.1277 20.6302 TIMING: 45874500 CPU: 69587.6, 0.00971293/step Wall: 69587.6, 0.00971293/step, 11.1308 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45874500 1945.9958 10354.5279 6862.4235 92.6970 -81342.0447 550.8153 0.0000 0.0000 24524.5895 -37010.9958 311.6617 -61535.5853 -36826.7665 310.3866 -487.0998 -446.7904 350132.1673 16.0089 16.4211 LDB: ============= START OF LOAD BALANCING ============== 69589.8 LDB: ============== END OF LOAD BALANCING =============== 69589.8 LDB: =============== DONE WITH MIGRATION ================ 69589.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69590.2 LDB: Largest compute 100 load 0.043520 is 13.2% of average load 0.330643 LDB: Average compute 0.012476 is 3.8% of average load 0.330643 LDB: TIME 69590.2 LOAD: AVG 0.330643 MAX 0.357655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69590.2 LOAD: AVG 0.330643 MAX 0.357655 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69590.2 LOAD: AVG 0.330643 MAX 0.348356 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69590.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69590.2 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 238.252 14.1089 197.464 14.1089 2.15187 13.5238 197.464 13.5238 418.61 GPRESSURE: 45875000 223.942 21.4517 226.643 -117.978 84.6979 127.935 288.583 -102.94 422.889 PRESSAVG: 45875000 -4.00678 -22.9612 28.5847 -22.9612 6.87325 66.616 28.5847 66.616 1.07701 GPRESSAVG: 45875000 -5.27017 -22.4684 27.1957 -23.4584 8.00301 66.3652 29.1429 64.2037 0.663589 TIMING: 45875000 CPU: 69592.5, 0.00974052/step Wall: 69592.5, 0.00974052/step, 11.161 hours remaining, 3951.605469 MB of memory 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 1868.6056 10369.9682 6855.7442 96.3264 -81300.4350 772.3205 0.0000 0.0000 24269.9291 -37067.5410 308.4254 -61337.4701 -36888.8601 309.9083 219.6713 243.8432 350764.3815 1.3145 1.1321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45875000 PRESSURE: 45875500 -155.373 47.0564 327.186 47.0564 -29.2781 -142.863 327.186 -142.863 23.1724 GPRESSURE: 45875500 -2.17275 202.11 236.695 -36.2992 -146.909 -335.279 360.008 -219.876 21.9973 PRESSAVG: 45875500 53.4547 56.3266 9.71566 56.3266 36.9127 -10.0119 9.71566 -10.0119 -0.469761 GPRESSAVG: 45875500 52.3438 54.3543 9.88125 58.0567 37.0063 -10.8804 9.1929 -10.2203 -0.278836 TIMING: 45875500 CPU: 69597.3, 0.00967813/step Wall: 69597.3, 0.00967813/step, 11.0882 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45875500 1894.2016 10469.8707 6862.3918 92.7608 -81316.0239 669.2206 0.0000 0.0000 24447.6000 -36879.9783 310.6833 -61327.5783 -36708.8763 310.1562 -53.8264 -42.3615 349877.2393 29.9659 29.6904 PRESSURE: 45876000 -143.224 -314.84 594.959 -314.84 415.146 -179.622 594.959 -179.622 -545.095 GPRESSURE: 45876000 -49.5306 -418.091 657.112 -278.267 270.244 -191.561 455.969 -113.319 -367.56 PRESSAVG: 45876000 24.1442 36.6913 54.858 36.6913 -13.8981 8.66306 54.858 8.66306 7.09008 GPRESSAVG: 45876000 25.5782 37.5919 53.9691 36.9661 -13.7032 10.6248 55.2709 7.47563 8.13532 TIMING: 45876000 CPU: 69602.2, 0.00971342/step Wall: 69602.2, 0.00971342/step, 11.1273 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45876000 1889.3035 10366.7791 6826.6796 82.1358 -81611.0850 846.4364 0.0000 0.0000 24438.2527 -37161.4979 310.5645 -61599.7506 -36985.1768 310.0023 -91.0573 -48.9487 348423.2840 5.7787 6.6701 LDB: ============= START OF LOAD BALANCING ============== 69605.3 LDB: ============== END OF LOAD BALANCING =============== 69605.3 LDB: =============== DONE WITH MIGRATION ================ 69605.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69605.7 LDB: Largest compute 2527 load 0.045187 is 13.7% of average load 0.329473 LDB: Average compute 0.012475 is 3.8% of average load 0.329473 LDB: TIME 69605.7 LOAD: AVG 0.329473 MAX 0.354297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69605.7 LOAD: AVG 0.329473 MAX 0.354297 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69605.7 LOAD: AVG 0.329473 MAX 0.347792 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69605.7 LDB: =============== DONE WITH MIGRATION ================ 69605.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45876500 -180.565 169.728 8.00046 169.728 201.968 -196.224 8.00046 -196.224 158.211 GPRESSURE: 45876500 -196.207 65.6058 -32.9473 233.59 202.271 -172.711 -211.606 -2.28033 250.925 PRESSAVG: 45876500 42.9048 2.32194 44.6487 2.32194 -32.9543 13.6972 44.6487 13.6972 -3.68765 GPRESSAVG: 45876500 42.302 0.356858 43.489 2.22917 -32.6871 12.3465 41.4166 15.1696 -3.12377 TIMING: 45876500 CPU: 69607.1, 0.00983611/step Wall: 69607.1, 0.00983611/step, 11.2664 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45876500 1939.9187 10539.6690 6907.3636 93.8409 -81438.3487 621.4952 0.0000 0.0000 24118.6926 -37217.3686 306.5035 -61336.0613 -37036.4874 310.2341 59.8715 85.6634 348341.0399 2.0876 2.1637 PRESSURE: 45877000 41.5538 263.639 -186.45 263.639 397.875 -53.9754 -186.45 -53.9754 -148.961 GPRESSURE: 45877000 -19.5857 316.843 14.0136 142.794 378.046 -150.682 -120.862 -149.436 -48.4326 PRESSAVG: 45877000 74.5752 -5.0314 36.871 -5.0314 -4.05335 33.9835 36.871 33.9835 16.1411 GPRESSAVG: 45877000 73.9398 -4.56604 38.1456 -5.36759 -4.45107 33.1107 36.0405 33.4071 17.6304 TIMING: 45877000 CPU: 69612, 0.00975548/step Wall: 69612, 0.00975548/step, 11.1727 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45877000 1955.9593 10412.6841 6908.7026 97.6583 -81326.7084 507.1317 0.0000 0.0000 24281.8780 -37162.6945 308.5773 -61444.5725 -36988.6157 309.2261 96.8227 103.3427 350587.1176 28.8876 29.0397 PRESSURE: 45877500 96.2102 -3.57308 -165.796 -3.57308 -264.608 -173.991 -165.796 -173.991 -271.344 GPRESSURE: 45877500 229.498 -179.757 -110.713 208.326 -191.529 -179.919 47.4681 -83.9472 -440.703 PRESSAVG: 45877500 -12.5785 6.63228 24.7038 6.63228 6.01322 86.6403 24.7038 86.6403 8.07755 GPRESSAVG: 45877500 -12.6921 7.36758 25.8304 3.40155 5.63659 87.2677 26.1103 84.5019 5.84555 TIMING: 45877500 CPU: 69616.8, 0.00964903/step Wall: 69616.8, 0.00964903/step, 11.0495 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45877500 1920.0165 10481.4759 6878.5804 86.1786 -81756.8488 721.5989 0.0000 0.0000 24419.6555 -37249.3431 310.3282 -61668.9986 -37068.2109 310.1616 -146.5804 -134.2448 350103.1459 0.5041 -0.4033 LDB: ============= START OF LOAD BALANCING ============== 69620.9 LDB: ============== END OF LOAD BALANCING =============== 69620.9 LDB: =============== DONE WITH MIGRATION ================ 69620.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69621.3 LDB: Largest compute 98 load 0.043764 is 13.2% of average load 0.332379 LDB: Average compute 0.012529 is 3.8% of average load 0.332379 LDB: TIME 69621.3 LOAD: AVG 0.332379 MAX 0.355947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69621.3 LOAD: AVG 0.332379 MAX 0.355947 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69621.3 LOAD: AVG 0.332379 MAX 0.349783 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69621.3 LDB: =============== DONE WITH MIGRATION ================ 69621.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45878000 217.908 -301.548 233.594 -301.548 -293.015 132.755 233.594 132.755 650.028 GPRESSURE: 45878000 319.078 -161.161 5.6457 -208.098 -171.27 197.774 204.38 43.4505 563.604 PRESSAVG: 45878000 8.19206 23.5559 18.4189 23.5559 8.49232 -4.94129 18.4189 -4.94129 -8.81706 GPRESSAVG: 45878000 6.81247 23.6859 15.8648 24.0921 9.69279 -7.13004 20.3963 -6.48868 -8.01028 TIMING: 45878000 CPU: 69621.7, 0.00976327/step Wall: 69621.7, 0.00976328/step, 11.179 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45878000 1884.1463 10306.7632 6942.4244 90.8630 -81661.4343 781.2205 0.0000 0.0000 24359.3927 -37296.6242 309.5623 -61656.0169 -37112.4747 309.4028 191.6401 237.1373 349741.0239 2.6224 2.8317 PRESSURE: 45878500 429.763 -317.864 110.258 -317.864 196.396 -185.073 110.258 -185.073 -6.19472 GPRESSURE: 45878500 357.895 -263.671 178.359 -301.167 170.327 -146.021 250.783 -103.767 95.6277 PRESSAVG: 45878500 -44.2774 19.2785 20.2919 19.2785 -15.3794 14.132 20.2919 14.132 -3.37669 GPRESSAVG: 45878500 -44.0878 18.8659 21.3083 18.0083 -15.6087 14.5636 21.1453 13.2911 -4.63021 TIMING: 45878500 CPU: 69626.5, 0.00970374/step Wall: 69626.5, 0.00970374/step, 11.1094 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45878500 1859.6966 10566.8720 6859.1872 100.7126 -81716.6704 746.4028 0.0000 0.0000 24541.7220 -37042.0771 311.8794 -61583.7992 -36863.2766 310.5195 206.6546 207.9501 350282.1313 -21.0112 -21.4422 PRESSURE: 45879000 538.723 63.7478 86.1647 63.7478 -137.66 -173.466 86.1647 -173.466 -3.46774 GPRESSURE: 45879000 586.271 -3.00411 120.172 233.007 -150.676 21.0464 172.625 -286.29 82.0488 PRESSAVG: 45879000 8.25051 -37.1678 45.2612 -37.1678 45.5766 -4.64607 45.2612 -4.64607 -13.3462 GPRESSAVG: 45879000 6.25743 -37.3641 44.2449 -35.7138 45.1489 -4.7384 45.242 -4.83243 -14.5877 TIMING: 45879000 CPU: 69631.3, 0.00965418/step Wall: 69631.3, 0.00965418/step, 11.0514 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45879000 1813.9718 10453.6342 6830.2021 95.4018 -81181.1406 404.8306 0.0000 0.0000 24351.2398 -37231.8602 309.4587 -61583.1000 -37052.3334 310.0828 132.5318 172.5479 349676.5391 13.4936 12.2729 LDB: ============= START OF LOAD BALANCING ============== 69636.5 LDB: ============== END OF LOAD BALANCING =============== 69636.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69636.5 LDB: ============= START OF LOAD BALANCING ============== 69636.9 LDB: Largest compute 2548 load 0.043206 is 13.1% of average load 0.330828 LDB: Average compute 0.012488 is 3.8% of average load 0.330828 LDB: TIME 69636.9 LOAD: AVG 0.330828 MAX 0.357425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69636.9 LOAD: AVG 0.330828 MAX 0.357425 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69636.9 LOAD: AVG 0.330828 MAX 0.349478 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69636.9 LDB: =============== DONE WITH MIGRATION ================ 69636.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45879500 -104.758 67.113 -67.7631 67.113 -518.964 53.7803 -67.7631 53.7803 -374.227 GPRESSURE: 45879500 -118.204 119.325 -11.3252 87.1487 -542.459 -112.153 -64.9573 -81.9056 -323.809 PRESSAVG: 45879500 23.5292 19.345 -51.2418 19.345 2.91594 59.2865 -51.2418 59.2865 -38.8726 GPRESSAVG: 45879500 23.0595 17.7064 -49.7863 19.6461 1.97074 59.1999 -50.9916 59.8803 -38.237 TIMING: 45879500 CPU: 69636.2, 0.0097895/step Wall: 69636.2, 0.0097895/step, 11.2049 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45879500 1887.6205 10519.3494 6865.1020 100.1704 -81214.8552 444.4039 0.0000 0.0000 24162.5063 -37235.7028 307.0603 -61398.2090 -37055.2105 310.0362 -332.6496 -328.1573 349659.9148 -4.1425 -4.4022 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 -271.452 33.7881 199.853 33.7881 175.904 226.44 199.853 226.44 91.3977 GPRESSURE: 45880000 -334.432 157.541 144.235 -34.2194 218.608 364.53 258.229 257.172 173.71 PRESSAVG: 45880000 -21.7746 30.0525 -15.6005 30.0525 13.2522 40.2741 -15.6005 40.2741 -7.6792 GPRESSAVG: 45880000 -19.7931 32.2863 -16.5599 28.8734 12.9574 41.0963 -15.1803 40.191 -8.81556 TIMING: 45880000 CPU: 69641.1, 0.00977998/step Wall: 69641.1, 0.00977998/step, 11.1926 hours remaining, 3951.605469 MB of memory 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 1915.8932 10430.9539 6883.4522 93.5702 -81261.4109 353.6233 0.0000 0.0000 24403.7294 -37180.1888 310.1258 -61583.9182 -37002.8448 309.7065 -1.3835 19.2955 349075.1306 -5.4005 -5.2171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45880000 PRESSURE: 45880500 187.898 431.064 -87.7499 431.064 329.583 -114.249 -87.7499 -114.249 -159.681 GPRESSURE: 45880500 180.831 444.498 -23.2107 296.86 345.789 -251.092 -3.89363 -168.444 -149.18 PRESSAVG: 45880500 31.4764 1.28073 24.5659 1.28073 -27.9256 25.0879 24.5659 25.0879 12.6045 GPRESSAVG: 45880500 32.3974 -0.918968 24.4368 0.608053 -26.6613 25.9225 25.7134 25.6667 13.0145 TIMING: 45880500 CPU: 69646, 0.009756/step Wall: 69646, 0.009756/step, 11.1638 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45880500 1883.6285 10517.3637 6843.2708 84.7367 -81408.1114 603.2850 0.0000 0.0000 24379.0951 -37096.7317 309.8127 -61475.8268 -36915.7857 310.3494 119.2664 125.8133 350225.9979 5.3851 6.2502 LDB: ============= START OF LOAD BALANCING ============== 69652.1 LDB: ============== END OF LOAD BALANCING =============== 69652.1 LDB: =============== DONE WITH MIGRATION ================ 69652.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69652.5 LDB: Largest compute 2522 load 0.042958 is 13.0% of average load 0.331301 LDB: Average compute 0.012498 is 3.8% of average load 0.331301 LDB: TIME 69652.5 LOAD: AVG 0.331301 MAX 0.357607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69652.5 LOAD: AVG 0.331301 MAX 0.357607 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69652.5 LOAD: AVG 0.331301 MAX 0.350945 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69652.5 LDB: =============== DONE WITH MIGRATION ================ 69652.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45881000 679.038 -218.615 34.0809 -218.615 581.55 92.1911 34.0809 92.1911 571.52 GPRESSURE: 45881000 697.152 -103.15 18.24 -230.83 697.8 55.6377 56.3695 165.331 552.188 PRESSAVG: 45881000 -21.675 -39.5054 -6.77656 -39.5054 50.2198 -3.21859 -6.77656 -3.21859 -4.90778 GPRESSAVG: 45881000 -20.1651 -39.943 -7.64416 -39.4986 50.1644 -5.06524 -8.69344 -3.45257 -4.92595 TIMING: 45881000 CPU: 69650.9, 0.00980516/step Wall: 69650.9, 0.00980517/step, 11.2187 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45881000 1906.9072 10360.5753 6837.2953 93.7864 -81451.8028 674.8004 0.0000 0.0000 24453.8494 -37124.5888 310.7627 -61578.4382 -36949.0842 310.3174 610.7028 649.0464 348433.4280 7.8790 8.3578 PRESSURE: 45881500 286.4 164.148 21.1979 164.148 520.789 22.5128 21.1979 22.5128 133.98 GPRESSURE: 45881500 393.707 375.054 -27.4167 182.169 550.799 5.53596 -182.101 41.8837 89.3079 PRESSAVG: 45881500 22.159 20.794 -9.99119 20.794 18.4124 26.3882 -9.99119 26.3882 23.7997 GPRESSAVG: 45881500 21.7052 21.9942 -10.9228 22.9442 17.1998 28.3793 -10.8008 24.1853 23.6515 TIMING: 45881500 CPU: 69655.8, 0.00975936/step Wall: 69655.8, 0.00975936/step, 11.165 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45881500 1902.7126 10472.7866 6812.3935 92.5503 -81703.1561 720.6808 0.0000 0.0000 24577.6014 -37124.4308 312.3354 -61702.0323 -36936.6415 311.1428 313.7231 344.6043 347631.2163 21.4570 20.8522 PRESSURE: 45882000 367.828 180.304 -140.748 180.304 330.733 43.0252 -140.748 43.0252 426.966 GPRESSURE: 45882000 321.981 77.692 -113.776 114.005 322.643 205.61 -191.8 123.156 575.681 PRESSAVG: 45882000 56.332 15.6819 32.1354 15.6819 25.7291 -43.4598 32.1354 -43.4598 -3.00584 GPRESSAVG: 45882000 55.8458 14.4083 32.0536 16.3569 26.2616 -44.6297 32.7772 -40.5588 -2.25026 TIMING: 45882000 CPU: 69660.7, 0.00977974/step Wall: 69660.7, 0.00977974/step, 11.1869 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45882000 1887.5353 10392.5209 6861.1182 82.1138 -81672.0160 713.3517 0.0000 0.0000 24471.1686 -37264.2075 310.9828 -61735.3762 -37084.1871 309.9233 375.1754 406.7686 349020.4050 26.3518 26.6191 PRESSURE: 45882500 -79.5 190.111 -77.2601 190.111 -3.47257 -268.017 -77.2601 -268.017 -1076.97 GPRESSURE: 45882500 -98.129 322.824 -66.4733 -11.2744 -49.76 -452.853 -281.023 0.242284 -970.393 PRESSAVG: 45882500 43.1389 28.2348 26.7409 28.2348 -41.8 33.5224 26.7409 33.5224 15.1319 GPRESSAVG: 45882500 44.4467 28.5649 25.3847 27.6863 -44.9845 32.2854 26.2444 33.8141 14.831 TIMING: 45882500 CPU: 69665.5, 0.00969582/step Wall: 69665.5, 0.00969582/step, 11.0896 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45882500 1947.6729 10402.8776 6872.3617 84.6304 -81422.4445 609.0368 0.0000 0.0000 24437.4924 -37068.3727 310.5548 -61505.8652 -36891.0216 310.4277 -386.6482 -372.7605 349469.2630 5.4903 4.7644 LDB: ============= START OF LOAD BALANCING ============== 69667.7 LDB: ============== END OF LOAD BALANCING =============== 69667.7 LDB: =============== DONE WITH MIGRATION ================ 69667.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69668.1 LDB: Largest compute 100 load 0.047717 is 14.4% of average load 0.331178 LDB: Average compute 0.012498 is 3.8% of average load 0.331178 LDB: TIME 69668.1 LOAD: AVG 0.331178 MAX 0.364685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69668.1 LOAD: AVG 0.331178 MAX 0.364685 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69668.1 LOAD: AVG 0.331178 MAX 0.350027 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69668.1 LDB: =============== DONE WITH MIGRATION ================ 69668.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45883000 647.905 352.379 17.9737 352.379 703.612 -296.496 17.9737 -296.496 106.793 GPRESSURE: 45883000 663.146 449.292 -55.2738 171.61 610.187 -323.975 135.671 -334.831 224.347 PRESSAVG: 45883000 29.5378 15.298 -2.47742 15.298 14.1102 -30.4837 -2.47742 -30.4837 3.00726 GPRESSAVG: 45883000 29.5599 16.4431 -2.30825 15.7899 12.8494 -29.866 -1.37458 -28.9911 4.24931 TIMING: 45883000 CPU: 69670.4, 0.00971768/step Wall: 69670.4, 0.00971768/step, 11.1133 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45883000 1956.6658 10345.7850 6855.1008 86.9676 -81528.8257 545.4639 0.0000 0.0000 24686.9368 -37051.9059 313.7248 -61738.8427 -36867.1117 310.5521 486.1035 499.2264 348184.6031 15.5518 15.5529 PRESSURE: 45883500 48.7123 -1.93442 560.328 -1.93442 -49.6303 -354.616 560.328 -354.616 396.784 GPRESSURE: 45883500 206.057 -306.864 636.05 -33.6848 -29.5156 -138.423 379.623 -300.222 309.794 PRESSAVG: 45883500 -2.07897 3.55196 35.7283 3.55196 12.4496 -65.2354 35.7283 -65.2354 -31.558 GPRESSAVG: 45883500 -1.70038 2.58903 36.258 4.31947 13.2702 -63.6623 35.0103 -66.143 -32.1916 TIMING: 45883500 CPU: 69675.2, 0.00972918/step Wall: 69675.2, 0.00972918/step, 11.125 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45883500 1813.1499 10456.8594 6860.2628 93.4346 -81770.3082 705.1186 0.0000 0.0000 24250.6920 -37590.7908 308.1809 -61841.4829 -37421.0586 309.2165 131.9552 162.1119 348740.3379 -7.0625 -6.8739 PRESSURE: 45884000 42.9835 119.475 -165.437 119.475 391.234 -57.3481 -165.437 -57.3481 397.536 GPRESSURE: 45884000 121.244 149.097 -171.145 -95.3556 326.93 -30.8923 -305.033 127.144 317.608 PRESSAVG: 45884000 63.4577 63.1467 45.1649 63.1467 -2.15399 13.9644 45.1649 13.9644 3.71074 GPRESSAVG: 45884000 61.9294 64.8274 46.0446 64.0118 -2.73411 14.0648 46.2476 15.4371 3.27956 TIMING: 45884000 CPU: 69680.1, 0.00969472/step Wall: 69680.1, 0.00969472/step, 11.0843 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45884000 1903.4047 10171.4868 6859.5900 95.8105 -81691.7861 639.4316 0.0000 0.0000 24437.4429 -37584.6197 310.5542 -62022.0626 -37400.1617 308.4720 277.2514 255.2608 349554.4915 21.6715 20.8250 LDB: ============= START OF LOAD BALANCING ============== 69683.3 LDB: ============== END OF LOAD BALANCING =============== 69683.3 LDB: =============== DONE WITH MIGRATION ================ 69683.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69683.6 LDB: Largest compute 2522 load 0.042169 is 12.8% of average load 0.330333 LDB: Average compute 0.012460 is 3.8% of average load 0.330333 LDB: TIME 69683.7 LOAD: AVG 0.330333 MAX 0.352952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69683.7 LOAD: AVG 0.330333 MAX 0.352952 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69683.7 LOAD: AVG 0.330333 MAX 0.349881 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69683.7 LDB: =============== DONE WITH MIGRATION ================ 69683.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45884500 534.025 350.544 9.14627 350.544 177.343 125.335 9.14627 125.335 300.953 GPRESSURE: 45884500 530.256 338.992 146.837 435.217 257.579 111.523 -18.1015 105.141 334.946 PRESSAVG: 45884500 35.9854 -19.0095 -11.7019 -19.0095 -62.3404 54.9716 -11.7019 54.9716 20.551 GPRESSAVG: 45884500 35.0916 -19.0181 -13.2224 -20.3374 -60.9058 55.0791 -10.3781 55.6499 19.3532 TIMING: 45884500 CPU: 69685, 0.00972364/step Wall: 69685, 0.00972364/step, 11.116 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45884500 1888.4863 10478.5874 6808.6633 92.7472 -81514.8273 633.4292 0.0000 0.0000 24223.7195 -37389.1945 307.8382 -61612.9140 -37209.4382 308.6440 337.4402 374.2601 348312.9298 -1.9346 -2.1536 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 -120.152 239.471 570.692 239.471 -224.924 -382.507 570.692 -382.507 -230.388 GPRESSURE: 45885000 -138.434 281.809 605.177 351.334 -91.4419 -305.574 569.884 -461.209 -312.976 PRESSAVG: 45885000 -47.623 26.7984 4.12932 26.7984 31.9021 23.3014 4.12932 23.3014 31.9352 GPRESSAVG: 45885000 -48.2458 26.1626 4.72748 28.4216 30.4102 21.4182 3.36065 23.0956 30.9635 TIMING: 45885000 CPU: 69689.8, 0.00971933/step Wall: 69689.8, 0.00971933/step, 11.1097 hours remaining, 3951.605469 MB of memory 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 1955.1153 10450.8816 6825.9200 90.8020 -81267.1078 515.7215 0.0000 0.0000 24223.9407 -37204.7267 307.8410 -61428.6674 -37037.1842 308.7871 -191.8214 -180.9508 349090.3414 5.4048 4.3760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45885000 PRESSURE: 45885500 -446.997 98.1283 27.3619 98.1283 90.6143 61.3874 27.3619 61.3874 215.737 GPRESSURE: 45885500 -284.981 4.50706 57.278 115.484 103.796 114.861 227.857 420.74 95.493 PRESSAVG: 45885500 -26.1568 49.3054 3.07601 49.3054 66.8654 25.6488 3.07601 25.6488 4.38741 GPRESSAVG: 45885500 -24.7978 48.8038 2.46394 49.0232 67.4082 26.2965 2.79734 25.7686 5.06689 TIMING: 45885500 CPU: 69694.6, 0.00965156/step Wall: 69694.6, 0.00965155/step, 11.0309 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45885500 1906.6491 10469.1038 6836.7064 90.6950 -81449.1918 458.4534 0.0000 0.0000 24306.1763 -37381.4077 308.8861 -61687.5840 -37195.6524 308.6286 -46.8821 -28.5639 349002.8420 15.0320 15.8924 LDB: ============= START OF LOAD BALANCING ============== 69698.8 LDB: ============== END OF LOAD BALANCING =============== 69698.8 LDB: =============== DONE WITH MIGRATION ================ 69698.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69699.2 LDB: Largest compute 95 load 0.044528 is 13.5% of average load 0.328646 LDB: Average compute 0.012452 is 3.8% of average load 0.328646 LDB: TIME 69699.2 LOAD: AVG 0.328646 MAX 0.351477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69699.2 LOAD: AVG 0.328646 MAX 0.351477 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69699.2 LOAD: AVG 0.328646 MAX 0.348112 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69699.2 LDB: =============== DONE WITH MIGRATION ================ 69699.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45886000 -88.4812 40.9618 58.8607 40.9618 -277.952 2.0526 58.8607 2.0526 114.085 GPRESSURE: 45886000 -121.18 84.2025 114.217 14.5613 -138.255 66.209 82.9426 44.9495 34.0274 PRESSAVG: 45886000 -4.76337 -22.6411 39.5684 -22.6411 14.4631 -9.08207 39.5684 -9.08207 2.93379 GPRESSAVG: 45886000 -5.97141 -22.5402 40.8605 -20.9952 15.7131 -8.14354 38.231 -9.54904 3.87559 TIMING: 45886000 CPU: 69699.5, 0.00971631/step Wall: 69699.5, 0.00971631/step, 11.1036 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45886000 1902.5482 10498.2090 6869.7876 92.7850 -81431.9718 529.3989 0.0000 0.0000 24426.6196 -37112.6235 310.4167 -61539.2431 -36933.7737 309.6797 -84.1161 -75.1359 351023.8746 4.2112 4.5391 PRESSURE: 45886500 -209.611 89.8788 142.746 89.8788 -379.944 -77.4136 142.746 -77.4136 -268.852 GPRESSURE: 45886500 -67.4888 235.449 64.0314 -90.5614 -356.225 -54.6794 170.488 -49.2223 -310.566 PRESSAVG: 45886500 48.8196 0.917134 -4.03869 0.917134 15.6409 -1.44527 -4.03869 -1.44527 9.03797 GPRESSAVG: 45886500 50.7891 3.06875 -4.37633 1.21888 15.1296 -2.30253 -3.5822 -0.768325 8.53315 TIMING: 45886500 CPU: 69704.3, 0.00966872/step Wall: 69704.3, 0.00966872/step, 11.0479 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45886500 1961.7643 10489.9500 6828.5031 83.2470 -81464.9394 545.5429 0.0000 0.0000 24528.1021 -37027.8300 311.7063 -61555.9321 -36846.2991 309.8734 -286.1357 -244.7598 349964.0191 24.4995 24.8173 PRESSURE: 45887000 -169.057 -378.286 -33.7001 -378.286 811.235 -276.529 -33.7001 -276.529 35.4694 GPRESSURE: 45887000 -44.8642 -416.403 -88.0743 -311.856 657.019 -336.891 8.94455 -46.8268 137.993 PRESSAVG: 45887000 22.1949 21.9724 -2.27428 21.9724 -24.2919 -7.56247 -2.27428 -7.56247 16.0393 GPRESSAVG: 45887000 20.8138 21.3223 -2.38251 23.3215 -24.4121 -5.70635 -2.05578 -7.14358 16.8934 TIMING: 45887000 CPU: 69709.2, 0.00968274/step Wall: 69709.2, 0.00968274/step, 11.0625 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45887000 1896.3739 10368.5640 6909.2111 86.1079 -81108.3831 516.9380 0.0000 0.0000 24355.5442 -36975.6440 309.5134 -61331.1882 -36799.6456 310.3107 225.8823 250.0495 349422.0724 4.6474 4.4317 LDB: ============= START OF LOAD BALANCING ============== 69714.3 LDB: ============== END OF LOAD BALANCING =============== 69714.3 LDB: =============== DONE WITH MIGRATION ================ 69714.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69714.7 LDB: Largest compute 2622 load 0.043066 is 13.0% of average load 0.330331 LDB: Average compute 0.012478 is 3.8% of average load 0.330331 LDB: TIME 69714.7 LOAD: AVG 0.330331 MAX 0.359682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69714.7 LOAD: AVG 0.330331 MAX 0.359682 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69714.7 LOAD: AVG 0.330331 MAX 0.349743 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69714.7 LDB: =============== DONE WITH MIGRATION ================ 69714.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45887500 402.44 -239.095 -151.604 -239.095 -554.818 291.339 -151.604 291.339 -58.2343 GPRESSURE: 45887500 227.057 -253.917 -155.219 -269.501 -393.455 265.568 -103.782 206.775 -18.0886 PRESSAVG: 45887500 -49.664 2.26147 -4.82293 2.26147 71.147 -26.0476 -4.82293 -26.0476 -21.8838 GPRESSAVG: 45887500 -48.8659 -0.490072 -3.82978 0.589319 71.2627 -26.5147 -5.85562 -23.7876 -22.06 TIMING: 45887500 CPU: 69714, 0.0096897/step Wall: 69714, 0.0096897/step, 11.0691 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45887500 1862.2268 10381.4611 6872.1550 88.2180 -81191.6264 483.1174 0.0000 0.0000 24704.5316 -36799.9165 313.9484 -61504.4481 -36612.0319 311.3077 -70.2044 -61.4958 349935.0987 -0.1336 0.1123 PRESSURE: 45888000 76.2288 -54.2133 227.78 -54.2133 207.277 -474.24 227.78 -474.24 25.4914 GPRESSURE: 45888000 112.659 30.2072 132.087 -28.6311 383.916 -445.793 -11.8557 -268.802 -84.5618 PRESSAVG: 45888000 -82.664 -18.6986 -32.4156 -18.6986 63.9447 -29.1571 -32.4156 -29.1571 14.3492 GPRESSAVG: 45888000 -83.8664 -18.8113 -34.008 -18.154 63.5153 -28.3943 -32.0481 -29.6663 15.1473 TIMING: 45888000 CPU: 69718.9, 0.00969593/step Wall: 69718.9, 0.00969593/step, 11.0749 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45888000 1987.9433 10440.6247 6894.9720 101.8662 -81435.6929 589.1645 0.0000 0.0000 24613.7211 -36807.4011 312.7944 -61421.1222 -36635.3390 311.7139 102.9991 137.3377 348593.8158 -1.4567 -1.7346 PRESSURE: 45888500 -227.604 219.523 -17.3582 219.523 -711.667 -280.835 -17.3582 -280.835 361.454 GPRESSURE: 45888500 -254.903 197.625 83.3665 -50.6359 -511.693 -208.732 107.899 -115.22 244.969 PRESSAVG: 45888500 -34.0484 -35.4784 -16.2819 -35.4784 65.8338 -30.6981 -16.2819 -30.6981 -17.0061 GPRESSAVG: 45888500 -34.403 -36.6379 -16.4766 -35.0015 65.9287 -30.7043 -15.9046 -30.1564 -15.9328 TIMING: 45888500 CPU: 69723.7, 0.00964563/step Wall: 69723.7, 0.00964562/step, 11.0161 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45888500 1947.0426 10535.2000 6908.3911 89.8501 -81221.5479 517.3531 0.0000 0.0000 24298.2614 -36925.4495 308.7855 -61223.7109 -36753.1510 310.9496 -192.6056 -173.8757 352185.0325 4.9265 5.1976 LDB: ============= START OF LOAD BALANCING ============== 69729.8 LDB: ============== END OF LOAD BALANCING =============== 69729.8 LDB: =============== DONE WITH MIGRATION ================ 69729.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69730.2 LDB: Largest compute 100 load 0.047761 is 14.5% of average load 0.328758 LDB: Average compute 0.012479 is 3.8% of average load 0.328758 LDB: TIME 69730.2 LOAD: AVG 0.328758 MAX 0.361598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69730.2 LOAD: AVG 0.328758 MAX 0.361598 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69730.2 LOAD: AVG 0.328758 MAX 0.348039 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69730.2 LDB: =============== DONE WITH MIGRATION ================ 69730.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45889000 95.6461 -233.874 -251.37 -233.874 -499.994 13.4018 -251.37 13.4018 400.875 GPRESSURE: 45889000 78.8428 -345.643 -180.215 -212.615 -470.88 -110.543 -117.164 48.0614 480.378 PRESSAVG: 45889000 15.4435 -6.88913 -34.4588 -6.88913 13.0561 16.241 -34.4588 16.241 -1.19537 GPRESSAVG: 45889000 15.7578 -8.12014 -35.2498 -6.31795 13.3365 15.1639 -35.2674 14.7608 -0.758109 TIMING: 45889000 CPU: 69728.6, 0.00974061/step Wall: 69728.6, 0.00974062/step, 11.1232 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45889000 1840.8651 10572.0730 6844.2365 83.3338 -81377.1455 461.0163 0.0000 0.0000 24485.3109 -37090.3098 311.1625 -61575.6207 -36917.7973 310.9285 -1.1575 29.4471 349570.6625 9.1014 9.4454 PRESSURE: 45889500 -384.71 560.722 -253.2 560.722 -326.988 53.0273 -253.2 53.0273 21.0171 GPRESSURE: 45889500 -492.265 409.456 -168.447 479.897 -163.612 88.0623 -120.431 118.477 10.9209 PRESSAVG: 45889500 12.7168 66.6751 -6.15186 66.6751 19.8877 -18.487 -6.15186 -18.487 6.15118 GPRESSAVG: 45889500 14.0735 66.8617 -6.77919 65.9065 18.9418 -18.8947 -5.93501 -15.425 6.58728 TIMING: 45889500 CPU: 69733.4, 0.00971369/step Wall: 69733.4, 0.00971369/step, 11.0911 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45889500 1913.2755 10562.5986 6853.1856 100.0865 -81603.9504 643.4758 0.0000 0.0000 24239.8203 -37291.5082 308.0428 -61531.3285 -37113.1346 310.0336 -230.2270 -214.9853 350412.4806 12.9186 13.2009 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 -86.0158 326.588 64.9935 326.588 -361.299 499.797 64.9935 499.797 -302.242 GPRESSURE: 45890000 -142.729 86.0763 -58.3111 198.634 -303.664 486.845 138.095 638.851 -232.19 PRESSAVG: 45890000 -66.3846 26.8471 -14.5618 26.8471 32.0883 31.7529 -14.5618 31.7529 -13.0225 GPRESSAVG: 45890000 -64.4142 27.3154 -14.4031 27.4249 34.0939 32.8463 -14.8178 33.57 -14.3728 TIMING: 45890000 CPU: 69738.4, 0.00986251/step Wall: 69738.4, 0.00986251/step, 11.2597 hours remaining, 3951.605469 MB of memory 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 1944.3917 10574.2049 6875.7873 98.7741 -81478.2993 586.2962 0.0000 0.0000 24340.1705 -37058.6746 309.3181 -61398.8451 -36877.7906 310.1643 -249.8525 -226.1945 349991.4308 -15.7729 -14.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45890000 PRESSURE: 45890500 -239.516 -105.156 -144.563 -105.156 -873.327 140.107 -144.563 140.107 -407.967 GPRESSURE: 45890500 -278.966 51.7847 42.5882 -259.739 -711.821 185.614 34.622 84.9751 -442.887 PRESSAVG: 45890500 11.1824 -33.5566 6.86611 -33.5566 -40.9874 34.2103 6.86611 34.2103 -3.47997 GPRESSAVG: 45890500 12.3127 -32.7283 6.81128 -34.7266 -39.0018 36.0259 6.38266 33.4724 -3.6459 TIMING: 45890500 CPU: 69743.2, 0.00973663/step Wall: 69743.2, 0.00973663/step, 11.1146 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45890500 1864.7861 10490.1632 6905.9930 93.6029 -81453.7599 414.4806 0.0000 0.0000 24355.5161 -37329.2180 309.5131 -61684.7341 -37150.1243 310.1483 -506.9364 -477.8913 348942.7688 -11.0950 -10.1117 LDB: ============= START OF LOAD BALANCING ============== 69745.4 LDB: ============== END OF LOAD BALANCING =============== 69745.4 LDB: =============== DONE WITH MIGRATION ================ 69745.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69745.8 LDB: Largest compute 2547 load 0.045126 is 13.7% of average load 0.329965 LDB: Average compute 0.012508 is 3.8% of average load 0.329965 LDB: TIME 69745.8 LOAD: AVG 0.329965 MAX 0.35351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69745.8 LOAD: AVG 0.329965 MAX 0.35351 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69745.8 LOAD: AVG 0.329965 MAX 0.349564 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69745.8 LDB: =============== DONE WITH MIGRATION ================ 69745.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45891000 -251.406 86.301 28.1692 86.301 -734.784 -55.0807 28.1692 -55.0807 -322.071 GPRESSURE: 45891000 -351.433 49.7275 -0.621615 -67.7903 -614.926 -118.679 -2.6529 -142.975 -296.914 PRESSAVG: 45891000 -37.8878 39.0836 69.1841 39.0836 48.5555 -26.7756 69.1841 -26.7756 14.8887 GPRESSAVG: 45891000 -37.3761 39.6227 68.4941 41.2904 49.3251 -27.6731 66.5279 -27.1571 14.1514 TIMING: 45891000 CPU: 69748.1, 0.00972496/step Wall: 69748.1, 0.00972496/step, 11.1 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45891000 1914.4831 10454.1992 6866.3655 85.0052 -81677.3065 579.7472 0.0000 0.0000 24244.1258 -37533.3805 308.0975 -61777.5063 -37358.6259 309.8479 -436.0871 -421.0909 349399.2054 8.5188 8.7001 PRESSURE: 45891500 -221.114 -414.939 179.873 -414.939 -373.679 9.69634 179.873 9.69634 385.052 GPRESSURE: 45891500 -172.392 -301.633 137.42 -304.165 -415.279 -6.96682 217.962 147.185 378.67 PRESSAVG: 45891500 -25.3857 -10.5098 -23.8643 -10.5098 79.5282 6.07952 -23.8643 6.07952 16.956 GPRESSAVG: 45891500 -24.4358 -10.5984 -23.6151 -9.93479 80.1334 6.28421 -23.65 6.75396 18.0691 TIMING: 45891500 CPU: 69753, 0.00978058/step Wall: 69753, 0.00978058/step, 11.1621 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45891500 1981.8183 10417.7752 6856.9334 106.1838 -81471.3144 550.6647 0.0000 0.0000 24209.3090 -37348.6301 307.6550 -61557.9391 -37168.8456 309.1096 -69.9137 -69.6671 348601.7465 23.6995 24.5889 PRESSURE: 45892000 -426.852 -38.3046 -36.6811 -38.3046 -358.114 -296.888 -36.6811 -296.888 -178.535 GPRESSURE: 45892000 -368.941 117.758 -113.096 18.8158 -391.95 -295.328 178.924 -36.1726 -141.486 PRESSAVG: 45892000 -89.7328 -18.1018 4.16569 -18.1018 10.5812 31.8116 4.16569 31.8116 5.8087 GPRESSAVG: 45892000 -88.9668 -16.5056 3.7113 -16.1503 11.0177 31.9887 4.62155 32.2058 6.46404 TIMING: 45892000 CPU: 69757.8, 0.00975151/step Wall: 69757.8, 0.00975151/step, 11.1276 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45892000 1973.4230 10378.3807 6851.5293 86.8150 -81547.5286 555.2268 0.0000 0.0000 24551.5530 -37150.6008 312.0043 -61702.1537 -36972.5788 309.2409 -321.1671 -300.7924 349400.8552 -24.4476 -23.8284 LDB: ============= START OF LOAD BALANCING ============== 69761 LDB: ============== END OF LOAD BALANCING =============== 69761 LDB: =============== DONE WITH MIGRATION ================ 69761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69761.4 LDB: Largest compute 95 load 0.043529 is 13.2% of average load 0.330644 LDB: Average compute 0.012495 is 3.8% of average load 0.330644 LDB: TIME 69761.4 LOAD: AVG 0.330644 MAX 0.357323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69761.4 LOAD: AVG 0.330644 MAX 0.357323 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69761.4 LOAD: AVG 0.330644 MAX 0.350283 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69761.4 LDB: =============== DONE WITH MIGRATION ================ 69761.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45892500 -138.278 93.4976 -35.8068 93.4976 -112.45 0.109001 -35.8068 0.109001 -88.0424 GPRESSURE: 45892500 -157.785 109.287 123.365 100.056 -107.152 -77.7728 66.6963 -111.326 29.2442 PRESSAVG: 45892500 -24.5342 10.598 -10.6076 10.598 13.6256 -30.1327 -10.6076 -30.1327 11.5526 GPRESSAVG: 45892500 -25.6117 10.9167 -10.8696 9.45873 12.3086 -29.7828 -9.75493 -29.8027 10.8513 TIMING: 45892500 CPU: 69762.7, 0.0097519/step Wall: 69762.7, 0.0097519/step, 11.1266 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45892500 1979.8617 10362.7448 6920.7573 91.3734 -81605.3946 687.0627 0.0000 0.0000 24462.0985 -37101.4961 310.8675 -61563.5947 -36918.5654 310.2859 -112.9237 -78.5641 349251.0508 0.2147 -0.8172 PRESSURE: 45893000 -296.765 -80.1093 170.417 -80.1093 269.66 -160.779 170.417 -160.779 268.142 GPRESSURE: 45893000 -149.59 -92.9394 227.78 109.175 184.687 -136.816 232.84 -56.6962 271.732 PRESSAVG: 45893000 32.0838 -2.38974 20.8989 -2.38974 -13.0632 -0.868887 20.8989 -0.868887 -32.3226 GPRESSAVG: 45893000 33.9462 -4.58676 21.5033 -0.522895 -14.7684 -1.98215 19.135 -0.174822 -32.8829 TIMING: 45893000 CPU: 69767.6, 0.00965236/step Wall: 69767.6, 0.00965236/step, 11.0117 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45893000 1859.8917 10677.9372 6946.7913 96.7663 -81677.6341 715.4557 0.0000 0.0000 24457.9533 -36922.8386 310.8149 -61380.7919 -36745.9811 311.0317 80.3456 102.2764 350332.6356 -4.4340 -4.5684 PRESSURE: 45893500 250.262 150.017 100.62 150.017 -15.785 -193.162 100.62 -193.162 -61.2354 GPRESSURE: 45893500 271.087 44.4834 111.064 231.674 -29.8829 -256.163 105.215 -251.341 -7.70429 PRESSAVG: 45893500 -30.3888 92.9237 -53.947 92.9237 21.7389 33.9821 -53.947 33.9821 -9.02562 GPRESSAVG: 45893500 -30.904 92.9364 -53.6884 92.723 21.6643 33.3622 -51.9264 35.3593 -9.04108 TIMING: 45893500 CPU: 69772.4, 0.00963229/step Wall: 69772.4, 0.00963229/step, 10.9875 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45893500 1843.1738 10407.3029 6933.3841 89.0705 -81352.4499 570.9514 0.0000 0.0000 24453.9738 -37054.5934 310.7643 -61508.5672 -36879.2370 311.1539 57.7472 77.8332 350157.0408 -5.8918 -6.0936 LDB: ============= START OF LOAD BALANCING ============== 69776.5 LDB: ============== END OF LOAD BALANCING =============== 69776.5 LDB: =============== DONE WITH MIGRATION ================ 69776.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69776.9 LDB: Largest compute 77 load 0.043733 is 13.2% of average load 0.331678 LDB: Average compute 0.012488 is 3.8% of average load 0.331678 LDB: TIME 69776.9 LOAD: AVG 0.331678 MAX 0.355241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69776.9 LOAD: AVG 0.331678 MAX 0.355241 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69776.9 LOAD: AVG 0.331678 MAX 0.35093 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69776.9 LDB: =============== DONE WITH MIGRATION ================ 69776.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45894000 -9.41304 -191.635 88.9762 -191.635 610.666 85.26 88.9762 85.26 148.418 GPRESSURE: 45894000 58.3737 -158.673 61.7323 -231.956 665.776 120.2 157.035 -9.18623 83.1059 PRESSAVG: 45894000 54.1581 -43.1645 11.9605 -43.1645 65.0116 11.4336 11.9605 11.4336 0.312735 GPRESSAVG: 45894000 55.5375 -40.0782 10.9721 -45.6964 63.1968 8.83917 10.2913 10.6259 0.263997 TIMING: 45894000 CPU: 69777.2, 0.00968605/step Wall: 69777.2, 0.00968605/step, 11.0475 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45894000 1934.3943 10388.0843 6967.2979 95.1633 -81738.1566 711.6206 0.0000 0.0000 24434.4266 -37207.1695 310.5159 -61641.5961 -37023.6206 310.8603 249.8903 269.0851 349256.9137 39.8275 39.6661 PRESSURE: 45894500 257.023 -106.264 -113.412 -106.264 -76.8747 -215.432 -113.412 -215.432 118.189 GPRESSURE: 45894500 234.347 -57.7152 -274.025 -114.73 59.1428 -299.546 61.7893 -117.265 30.5066 PRESSAVG: 45894500 -11.1304 69.5344 -3.82402 69.5344 60.1123 -58.9213 -3.82402 -58.9213 -20.2184 GPRESSAVG: 45894500 -11.2623 68.3279 -4.46491 70.8238 60.3513 -59.0154 -2.24746 -58.3147 -20.1958 TIMING: 45894500 CPU: 69782, 0.00963968/step Wall: 69782, 0.00963968/step, 10.9933 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45894500 1903.8349 10512.2188 6915.2689 91.2717 -81556.6380 660.3212 0.0000 0.0000 24351.9121 -37121.8104 309.4673 -61473.7225 -36945.2295 309.8569 99.4458 107.9987 350420.3173 9.5878 9.6311 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 157.461 48.7376 162.763 48.7376 -49.9261 -171.727 162.763 -171.727 329.071 GPRESSURE: 45895000 185.606 -60.5381 216.281 80.438 2.13702 -86.6933 285.444 -62.8023 309.631 PRESSAVG: 45895000 46.9835 39.6354 -8.84924 39.6354 -16.6782 -100.91 -8.84924 -100.91 15.4907 GPRESSAVG: 45895000 47.3876 40.7749 -8.63489 41.2163 -15.5926 -100.532 -9.99063 -100.32 15.6555 TIMING: 45895000 CPU: 69786.9, 0.00967797/step Wall: 69786.9, 0.00967797/step, 11.0356 hours remaining, 3951.605469 MB of memory 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 1926.1883 10498.8314 6945.0758 98.2914 -81653.0906 794.9974 0.0000 0.0000 24255.4851 -37134.2213 308.2419 -61389.7064 -36964.2849 309.5818 145.5354 165.7916 349569.6191 15.2654 15.8168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45895000 LDB: ============= START OF LOAD BALANCING ============== 69792 LDB: ============== END OF LOAD BALANCING =============== 69792 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69792 LDB: ============= START OF LOAD BALANCING ============== 69792.3 LDB: Largest compute 2522 load 0.042429 is 12.8% of average load 0.330264 LDB: Average compute 0.012495 is 3.8% of average load 0.330264 LDB: TIME 69792.3 LOAD: AVG 0.330264 MAX 0.362431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69792.3 LOAD: AVG 0.330264 MAX 0.362431 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69792.3 LOAD: AVG 0.330264 MAX 0.34979 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69792.3 LDB: =============== DONE WITH MIGRATION ================ 69792.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45895500 187.73 -230.53 270.562 -230.53 -104.708 -655.064 270.562 -655.064 713.541 GPRESSURE: 45895500 171.219 -335.313 220.102 -254.038 43.4928 -863.478 59.7265 -683.257 744.684 PRESSAVG: 45895500 32.2496 -2.60987 25.9693 -2.60987 9.16531 -66.7606 25.9693 -66.7606 9.23482 GPRESSAVG: 45895500 32.4273 0.178505 24.7103 -4.30105 9.89156 -67.8563 28.3033 -65.3644 9.88337 TIMING: 45895500 CPU: 69791.7, 0.00969114/step Wall: 69791.7, 0.00969114/step, 11.0492 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45895500 1903.1884 10459.2941 6937.7241 93.8483 -81481.4572 679.1353 0.0000 0.0000 24367.7103 -37040.5566 309.6680 -61408.2669 -36856.4831 310.0168 265.5211 319.7984 350319.0757 16.8832 17.4007 PRESSURE: 45896000 -122.005 -246.725 210.281 -246.725 236.092 -80.0727 210.281 -80.0727 -479.846 GPRESSURE: 45896000 -62.8096 -300.782 -26.1925 -38.3166 209.239 -118.252 360.548 -172.683 -444.716 PRESSAVG: 45896000 23.414 23.7664 38.9007 23.7664 51.8897 -46.5245 38.9007 -46.5245 5.49906 GPRESSAVG: 45896000 24.3102 22.723 38.6551 25.4277 53.4495 -45.3626 39.2171 -47.6431 5.84717 TIMING: 45896000 CPU: 69796.6, 0.00969072/step Wall: 69796.6, 0.00969072/step, 11.0474 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45896000 1917.5235 10553.1935 6853.3510 86.4411 -81566.1892 556.2471 0.0000 0.0000 24531.2067 -37068.2264 311.7458 -61599.4330 -36897.7187 310.5925 -121.9197 -99.4288 348762.1361 26.9343 27.8690 PRESSURE: 45896500 -487.988 170.433 289.805 170.433 -1.78851 -158.336 289.805 -158.336 -34.7122 GPRESSURE: 45896500 -437.277 -81.913 131.82 153.681 -57.9518 -176.59 227.858 -105.373 7.29254 PRESSAVG: 45896500 -12.6581 -25.6996 31.031 -25.6996 -5.46881 15.2785 31.031 15.2785 17.8029 GPRESSAVG: 45896500 -12.2608 -25.9564 29.1394 -25.9508 -6.00984 15.6376 32.2693 16.0379 17.9789 TIMING: 45896500 CPU: 69801.4, 0.00974298/step Wall: 69801.4, 0.00974298/step, 11.1056 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45896500 1994.1354 10463.9898 6881.2758 82.7438 -81521.4754 586.8560 0.0000 0.0000 24451.4267 -37061.0479 310.7319 -61512.4746 -36890.4979 310.1087 -174.8296 -162.6453 350806.9001 -0.1080 -0.0972 LDB: ============= START OF LOAD BALANCING ============== 69807.5 LDB: ============== END OF LOAD BALANCING =============== 69807.5 LDB: =============== DONE WITH MIGRATION ================ 69807.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69807.9 LDB: Largest compute 2547 load 0.041628 is 12.7% of average load 0.328990 LDB: Average compute 0.012458 is 3.8% of average load 0.328990 LDB: TIME 69807.9 LOAD: AVG 0.32899 MAX 0.371739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69807.9 LOAD: AVG 0.32899 MAX 0.371739 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69807.9 LOAD: AVG 0.32899 MAX 0.348442 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69807.9 LDB: =============== DONE WITH MIGRATION ================ 69807.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45897000 -128 -55.8524 169.977 -55.8524 -135.893 66.1938 169.977 66.1938 199.577 GPRESSURE: 45897000 -162.392 -99.0854 258.136 -93.4934 -140.039 135.311 206.15 71.2187 368.872 PRESSAVG: 45897000 49.1023 -1.44037 5.09925 -1.44037 12.9664 52.9122 5.09925 52.9122 -1.14435 GPRESSAVG: 45897000 50.3622 0.20768 7.57846 -0.824394 15.1583 53.5435 7.04915 53.1505 -1.92363 TIMING: 45897000 CPU: 69806.3, 0.00970847/step Wall: 69806.3, 0.00970847/step, 11.065 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45897000 1935.3976 10460.8128 6907.9094 96.7007 -81544.9556 631.8150 0.0000 0.0000 24563.8038 -36948.5163 312.1600 -61512.3201 -36770.8774 310.3009 -21.4384 22.1471 349479.7385 20.3081 21.1989 PRESSURE: 45897500 -33.2084 53.3638 156.349 53.3638 141.053 -132.55 156.349 -132.55 -245.989 GPRESSURE: 45897500 4.08868 211.407 228.715 20.8119 109.674 -271.859 213.349 -322.281 -255.85 PRESSAVG: 45897500 -45.8065 -5.34523 13.3243 -5.34523 74.5509 30.4747 13.3243 30.4747 -5.75822 GPRESSAVG: 45897500 -45.2777 -6.46566 12.5034 -3.14705 75.6458 30.4908 13.5883 31.4504 -7.15209 TIMING: 45897500 CPU: 69811.1, 0.00969594/step Wall: 69811.1, 0.00969594/step, 11.0493 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45897500 1888.5922 10457.6641 6895.2516 87.4044 -81512.7158 621.1995 0.0000 0.0000 24514.6951 -37047.9089 311.5359 -61562.6040 -36861.4712 311.1097 -46.0480 -47.3624 351353.0336 7.6621 7.7387 PRESSURE: 45898000 194.672 -8.75722 -191.833 -8.75722 -145.492 -70.5435 -191.833 -70.5435 -98.6051 GPRESSURE: 45898000 188.895 -110.597 -54.1562 -28.7281 -156.514 35.9504 -81.7295 -161.936 -64.9995 PRESSAVG: 45898000 -9.91379 1.44406 -28.771 1.44406 42.0797 -71.4037 -28.771 -71.4037 20.3776 GPRESSAVG: 45898000 -11.9043 2.36648 -26.8047 3.3343 41.3838 -68.9955 -29.6789 -70.0106 21.285 TIMING: 45898000 CPU: 69816, 0.00979082/step Wall: 69816, 0.00979082/step, 11.1561 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45898000 1890.8348 10464.8086 6935.0328 77.1006 -81373.9191 493.3232 0.0000 0.0000 24528.6116 -36984.2074 311.7128 -61512.8190 -36804.4504 310.7467 -16.4750 -10.8727 349589.3345 17.5145 16.9215 PRESSURE: 45898500 -560.646 -221.457 -112.28 -221.457 -396.53 -529.119 -112.28 -529.119 72.7504 GPRESSURE: 45898500 -415.779 -171.126 -225.755 -256.624 -268.251 -541.456 28.7111 -587.207 -135.822 PRESSAVG: 45898500 -30.1017 43.4194 -35.0259 43.4194 28.873 -27.9229 -35.0259 -27.9229 13.7454 GPRESSAVG: 45898500 -29.9828 42.4261 -34.4348 42.6869 28.7772 -27.139 -36.7445 -28.6437 13.9904 TIMING: 45898500 CPU: 69820.9, 0.00974447/step Wall: 69820.9, 0.00974447/step, 11.1019 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45898500 1908.7725 10438.6729 6930.1681 96.2686 -81218.9252 341.2871 0.0000 0.0000 24234.3729 -37269.3830 307.9736 -61503.7559 -37105.9375 310.4777 -294.8086 -273.2842 349558.3218 4.1723 4.2616 LDB: ============= START OF LOAD BALANCING ============== 69823.1 LDB: ============== END OF LOAD BALANCING =============== 69823.1 LDB: =============== DONE WITH MIGRATION ================ 69823.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69823.5 LDB: Largest compute 2527 load 0.044501 is 13.4% of average load 0.331668 LDB: Average compute 0.012484 is 3.8% of average load 0.331668 LDB: TIME 69823.5 LOAD: AVG 0.331668 MAX 0.366249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69823.5 LOAD: AVG 0.331668 MAX 0.366249 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69823.5 LOAD: AVG 0.331668 MAX 0.350972 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69823.5 LDB: =============== DONE WITH MIGRATION ================ 69823.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45899000 224.334 197.18 131.032 197.18 20.6703 -547.201 131.032 -547.201 295.958 GPRESSURE: 45899000 315.028 148.48 91.2895 354.787 209.771 -448.113 114.956 -410.326 130.825 PRESSAVG: 45899000 -33.1933 77.6662 13.4097 77.6662 8.59106 -49.0685 13.4097 -49.0685 4.14451 GPRESSAVG: 45899000 -32.7832 79.3764 12.6573 77.2808 9.13158 -48.0785 12.8325 -49.6326 4.04128 TIMING: 45899000 CPU: 69825.8, 0.00974163/step Wall: 69825.8, 0.00974163/step, 11.0973 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45899000 1869.1008 10494.4246 6872.6872 85.9171 -81432.1295 515.1610 0.0000 0.0000 24317.0145 -37277.8242 309.0238 -61594.8387 -37094.7136 309.4591 180.3207 218.5414 349073.8304 -6.8192 -6.5368 PRESSURE: 45899500 116.896 -54.09 211.865 -54.09 683.395 206.283 211.865 206.283 297.696 GPRESSURE: 45899500 122.951 5.55688 226.916 57.2646 679.654 103.795 158.25 285.086 327.945 PRESSAVG: 45899500 -67.1002 45.6961 0.519849 45.6961 78.5239 16.7007 0.519849 16.7007 5.69233 GPRESSAVG: 45899500 -66.4767 45.6212 1.67433 45.2446 78.28 15.8 -1.06442 18.6285 5.44502 TIMING: 45899500 CPU: 69830.7, 0.009795/step Wall: 69830.7, 0.009795/step, 11.1568 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45899500 1891.2685 10278.2362 6933.3002 87.3036 -81637.1960 781.7723 0.0000 0.0000 24334.4213 -37330.8939 309.2450 -61665.3152 -37159.1510 309.5782 365.9956 376.8501 349987.1094 5.7053 5.7494 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 493.844 -142.919 -218.938 -142.919 -99.6455 -132.573 -218.938 -132.573 -54.4519 GPRESSURE: 45900000 521.588 -25.1305 -311.699 -94.124 -122.143 -124.487 -190.243 -194.893 -13.2856 PRESSAVG: 45900000 -26.2484 42.6652 -46.6705 42.6652 13.008 -12.2751 -46.6705 -12.2751 -19.7801 GPRESSAVG: 45900000 -26.8957 41.6372 -48.1788 42.2826 13.1788 -11.2084 -46.4767 -13.3014 -19.0824 TIMING: 45900000 CPU: 69835.5, 0.00975013/step Wall: 69835.5, 0.00975013/step, 11.1043 hours remaining, 3951.605469 MB of memory 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 1868.7036 10433.4789 6947.1455 87.5744 -81799.7413 740.2958 0.0000 0.0000 24390.2516 -37332.2914 309.9545 -61722.5431 -37154.0666 309.5146 113.2490 128.7200 348339.3887 -11.0068 -10.9331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45900000 LDB: ============= START OF LOAD BALANCING ============== 69838.7 LDB: ============== END OF LOAD BALANCING =============== 69838.7 LDB: =============== DONE WITH MIGRATION ================ 69838.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69839.1 LDB: Largest compute 2613 load 0.041302 is 12.4% of average load 0.331964 LDB: Average compute 0.012514 is 3.8% of average load 0.331964 LDB: TIME 69839.1 LOAD: AVG 0.331964 MAX 0.371574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69839.1 LOAD: AVG 0.331964 MAX 0.371574 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69839.1 LOAD: AVG 0.331964 MAX 0.350935 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69839.1 LDB: =============== DONE WITH MIGRATION ================ 69839.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45900500 -156.646 273.03 -318.472 273.03 -471.213 -112.377 -318.472 -112.377 10.863 GPRESSURE: 45900500 -212.809 419.227 -339.636 249.143 -450.541 -80.7444 -94.8187 -25.2095 161.52 PRESSAVG: 45900500 7.63959 -32.9758 21.6006 -32.9758 13.4621 26.1656 21.6006 26.1656 11.7973 GPRESSAVG: 45900500 7.94899 -31.6061 22.3542 -33.6372 13.5725 26.5148 22.2706 27.5126 13.1116 TIMING: 45900500 CPU: 69840.4, 0.00973963/step Wall: 69840.4, 0.00973963/step, 11.091 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45900500 1905.0702 10464.3932 6945.3539 104.1366 -81236.8397 383.5727 0.0000 0.0000 24520.6239 -36913.6893 311.6113 -61434.3131 -36736.9586 310.3463 -205.6653 -167.2767 348570.6267 10.9663 11.5444 PRESSURE: 45901000 121.791 -0.299949 -240.101 -0.299949 -141.104 -94.1616 -240.101 -94.1616 -49.6091 GPRESSURE: 45901000 121.338 125.769 -198.033 -101.598 -117.643 -13.4132 -164.285 -144.381 -37.1333 PRESSAVG: 45901000 -10.8807 27.3856 18.7073 27.3856 37.9814 2.18003 18.7073 2.18003 26.5337 GPRESSAVG: 45901000 -11.5544 26.403 17.1007 23.6226 37.7566 3.52977 20.5738 1.56675 25.8666 TIMING: 45901000 CPU: 69845.3, 0.00970899/step Wall: 69845.3, 0.00970899/step, 11.0548 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45901000 1886.9771 10321.0401 6897.5842 96.3574 -81369.1223 470.7458 0.0000 0.0000 24358.8568 -37337.5609 309.5555 -61696.4177 -37151.5133 309.6909 -22.9742 -11.1461 348850.7768 17.8781 17.3563 PRESSURE: 45901500 -0.177733 103.296 -124.149 103.296 10.5305 222.54 -124.149 222.54 -44.1897 GPRESSURE: 45901500 -24.537 16.8384 -109.005 176.661 28.3597 96.416 -127.459 102.709 -24.9492 PRESSAVG: 45901500 -38.5065 41.7475 28.8636 41.7475 47.4958 -12.6834 28.8636 -12.6834 18.0101 GPRESSAVG: 45901500 -38.9588 39.7469 28.1345 41.3068 46.1149 -12.3514 27.8098 -14.2182 18.2732 TIMING: 45901500 CPU: 69850.1, 0.0097024/step Wall: 69850.1, 0.0097024/step, 11.0459 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45901500 1887.3271 10648.4013 6877.9138 91.8303 -81535.8461 618.2612 0.0000 0.0000 24435.2341 -36976.8784 310.5261 -61412.1124 -36789.4961 310.6052 -11.2790 -7.0422 348947.8490 8.9998 8.4764 LDB: ============= START OF LOAD BALANCING ============== 69854.3 LDB: ============== END OF LOAD BALANCING =============== 69854.3 LDB: =============== DONE WITH MIGRATION ================ 69854.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69854.7 LDB: Largest compute 2522 load 0.042463 is 12.9% of average load 0.330213 LDB: Average compute 0.012497 is 3.8% of average load 0.330213 LDB: TIME 69854.7 LOAD: AVG 0.330213 MAX 0.360362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69854.7 LOAD: AVG 0.330213 MAX 0.360362 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69854.7 LOAD: AVG 0.330213 MAX 0.349733 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69854.7 LDB: =============== DONE WITH MIGRATION ================ 69854.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45902000 269.592 -88.3331 115.212 -88.3331 -223.303 -107.664 115.212 -107.664 -211.366 GPRESSURE: 45902000 174.57 -107.917 56.7666 -201.27 -39.5827 -35.5576 109.327 45.6028 -265.323 PRESSAVG: 45902000 -24.6845 36.6917 28.0531 36.6917 29.3361 3.45658 28.0531 3.45658 -32.4936 GPRESSAVG: 45902000 -22.9762 38.568 27.5086 36.7238 30.2825 2.17462 26.8522 3.07909 -31.6469 TIMING: 45902000 CPU: 69855, 0.00982193/step Wall: 69855, 0.00982193/step, 11.1806 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45902000 1902.4319 10422.5020 6930.3036 96.1755 -81291.4147 621.7073 0.0000 0.0000 24389.9363 -36928.3582 309.9505 -61318.2944 -36752.7295 311.4281 -55.0255 -43.4451 349689.5910 -9.2807 -8.1135 PRESSURE: 45902500 330.605 -161.262 -215.356 -161.262 -15.7259 -221.864 -215.356 -221.864 309.591 GPRESSURE: 45902500 238.432 -242.649 -185.371 -304.241 206.675 -127.291 18.7373 -171.57 282.85 PRESSAVG: 45902500 -44.0949 40.4627 11.7329 40.4627 40.439 -3.09922 11.7329 -3.09922 -22.0537 GPRESSAVG: 45902500 -45.0111 40.105 11.7805 40.0146 41.0423 -3.80934 10.0136 -2.94858 -22.2868 TIMING: 45902500 CPU: 69859.9, 0.00982387/step Wall: 69859.9, 0.00982387/step, 11.1815 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45902500 1912.0659 10516.5584 6914.6456 81.4539 -81613.6078 734.0795 0.0000 0.0000 24485.8556 -36968.9489 311.1694 -61454.8045 -36791.3247 311.4202 208.1567 242.6523 350031.4666 -8.5699 -8.7519 PRESSURE: 45903000 -343.113 87.1647 178.472 87.1647 -405.329 276.214 178.472 276.214 -370.951 GPRESSURE: 45903000 -283.813 -28.3036 73.4263 -105.678 -367.624 137.164 -8.12949 313.902 -419.3 PRESSAVG: 45903000 -25.5399 19.3929 31.798 19.3929 -3.63954 21.6066 31.798 21.6066 5.76239 GPRESSAVG: 45903000 -24.3466 19.11 31.9651 17.3265 -4.55942 22.0346 29.2249 19.7804 5.67732 TIMING: 45903000 CPU: 69864.8, 0.00980265/step Wall: 69864.8, 0.00980265/step, 11.156 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45903000 1896.8979 10565.8605 6931.3760 92.0191 -81357.7185 327.4232 0.0000 0.0000 24440.5842 -37103.5576 310.5941 -61544.1418 -36914.7422 310.5179 -373.1309 -356.9124 348427.4471 -7.8057 -7.7429 LDB: ============= START OF LOAD BALANCING ============== 69870 LDB: ============== END OF LOAD BALANCING =============== 69870 LDB: =============== DONE WITH MIGRATION ================ 69870 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69870.3 LDB: Largest compute 2631 load 0.042517 is 12.8% of average load 0.330908 LDB: Average compute 0.012520 is 3.8% of average load 0.330908 LDB: TIME 69870.4 LOAD: AVG 0.330908 MAX 0.356444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69870.4 LOAD: AVG 0.330908 MAX 0.356444 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69870.4 LOAD: AVG 0.330908 MAX 0.350437 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69870.4 LDB: =============== DONE WITH MIGRATION ================ 69870.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45903500 -621.46 -308.808 -138.291 -308.808 -347.894 -65.343 -138.291 -65.343 -51.0121 GPRESSURE: 45903500 -647.91 -242.514 -66.3589 -251.963 -267.146 -30.7618 -254.929 -129.484 -122.825 PRESSAVG: 45903500 -48.6462 52.8169 57.5172 52.8169 15.0473 -22.1379 57.5172 -22.1379 -4.22926 GPRESSAVG: 45903500 -48.8983 51.5901 56.2186 54.3734 14.0868 -23.5375 58.7381 -21.5136 -4.96159 TIMING: 45903500 CPU: 69869.7, 0.00977615/step Wall: 69869.7, 0.00977615/step, 11.1244 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45903500 1983.2982 10436.4676 6926.7498 90.8069 -81587.4710 593.0079 0.0000 0.0000 24345.9682 -37211.1726 309.3917 -61557.1408 -37039.5158 310.0037 -340.1221 -345.9602 349852.7393 -12.6094 -13.2577 PRESSURE: 45904000 455.763 -104.629 373.119 -104.629 385.662 311.833 373.119 311.833 338.525 GPRESSURE: 45904000 502.5 70.2128 397.677 -94.0146 459.758 226.962 140.026 372.758 243.825 PRESSAVG: 45904000 -78.6276 40.0792 -9.54505 40.0792 47.3861 -25.9082 -9.54505 -25.9082 -39.1683 GPRESSAVG: 45904000 -78.4219 39.7243 -8.05921 39.8201 45.611 -24.7774 -9.12064 -26.0375 -39.6315 TIMING: 45904000 CPU: 69874.6, 0.00966377/step Wall: 69874.6, 0.00966377/step, 10.9952 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45904000 1961.9681 10351.3394 6825.4755 83.7322 -81584.5492 736.4257 0.0000 0.0000 24617.2530 -37008.3553 312.8393 -61625.6083 -36819.6093 310.0408 393.3167 402.0277 349780.5734 -23.4699 -24.1475 PRESSURE: 45904500 325.711 -33.7641 -74.9388 -33.7641 146.835 252.415 -74.9388 252.415 -300.687 GPRESSURE: 45904500 386.934 -27.9316 -142.631 13.7783 129.072 202.542 25.1517 395.215 -292.027 PRESSAVG: 45904500 -20.0771 12.955 -32.1534 12.955 -12.2127 -9.02615 -32.1534 -9.02615 2.00044 GPRESSAVG: 45904500 -21.9814 11.1952 -31.9755 15.0623 -11.7444 -9.21214 -32.4809 -9.37445 1.61172 TIMING: 45904500 CPU: 69879.4, 0.00961319/step Wall: 69879.4, 0.00961319/step, 10.9363 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45904500 1883.9061 10476.4456 6888.9333 93.0775 -81435.7216 560.7494 0.0000 0.0000 24625.7549 -36906.8548 312.9473 -61532.6097 -36711.2591 311.8578 57.2865 74.6596 350651.3689 -10.0965 -10.7047 LDB: ============= START OF LOAD BALANCING ============== 69885.4 LDB: ============== END OF LOAD BALANCING =============== 69885.4 LDB: =============== DONE WITH MIGRATION ================ 69885.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69885.8 LDB: Largest compute 2612 load 0.041649 is 12.6% of average load 0.330046 LDB: Average compute 0.012467 is 3.8% of average load 0.330046 LDB: TIME 69885.8 LOAD: AVG 0.330046 MAX 0.357646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69885.8 LOAD: AVG 0.330046 MAX 0.357646 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69885.8 LOAD: AVG 0.330046 MAX 0.349283 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69885.8 LDB: =============== DONE WITH MIGRATION ================ 69885.8 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 -135.399 329.765 -429.752 329.765 285.03 74.6014 -429.752 74.6014 -307.211 GPRESSURE: 45905000 -44.2284 314.989 -300.024 217.576 98.9036 105.849 -566.561 -170.741 -137.881 PRESSAVG: 45905000 -84.201 -26.1493 3.43799 -26.1493 24.5725 -12.8802 3.43799 -12.8802 -17.1844 GPRESSAVG: 45905000 -83.4716 -25.3709 2.4428 -25.8232 23.6705 -14.2185 6.37955 -14.4645 -15.9054 TIMING: 45905000 CPU: 69884.2, 0.00966809/step Wall: 69884.2, 0.00966809/step, 10.9975 hours remaining, 3951.605469 MB of memory 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 1899.3503 10497.8967 6859.2899 96.7097 -81154.4071 387.9955 0.0000 0.0000 24295.2259 -37117.9391 308.7469 -61413.1650 -36937.6130 310.2528 -52.5267 -27.7351 349871.1745 -25.6043 -25.2355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45905000 PRESSURE: 45905500 110.49 84.2627 -313.832 84.2627 -460.042 5.22449 -313.832 5.22449 43.9223 GPRESSURE: 45905500 59.556 230.308 -372.188 26.7192 -316.791 73.8849 -388.754 14.325 40.4723 PRESSAVG: 45905500 -85.376 44.6916 1.62553 44.6916 54.3467 -8.21324 1.62553 -8.21324 -1.18472 GPRESSAVG: 45905500 -85.929 44.2362 2.69619 43.781 53.7601 -8.18742 1.39268 -8.17469 -1.00319 TIMING: 45905500 CPU: 69889, 0.00966505/step Wall: 69889, 0.00966505/step, 10.9926 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45905500 1908.0799 10392.3895 6882.5554 91.6008 -81242.2446 515.2946 0.0000 0.0000 24217.6138 -37234.7106 307.7606 -61452.3244 -37056.0327 309.0281 -101.8765 -72.2543 349708.0242 -10.7380 -11.0574 PRESSURE: 45906000 -239.56 210.517 170.625 210.517 -114.488 -75.0663 170.625 -75.0663 40.992 GPRESSURE: 45906000 -363.947 163.183 248.152 187.32 -110.62 -34.6312 207.493 -50.634 202.974 PRESSAVG: 45906000 -49.2022 15.4065 23.7637 15.4065 58.3497 -86.169 23.7637 -86.169 -8.46791 GPRESSAVG: 45906000 -49.3795 15.3554 24.4057 14.8535 56.6317 -85.8323 23.3755 -86.4405 -7.93844 TIMING: 45906000 CPU: 69893.9, 0.00969801/step Wall: 69893.9, 0.00969801/step, 11.0288 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45906000 1896.4392 10416.5811 6892.9184 79.1856 -81515.7392 502.8114 0.0000 0.0000 24309.9914 -37417.8120 308.9345 -61727.8035 -37240.1201 309.3552 -104.3519 -90.5312 349626.3857 0.2265 -0.2288 PRESSURE: 45906500 8.28097 107.578 -246.736 107.578 -501.968 -133.552 -246.736 -133.552 -170.02 GPRESSURE: 45906500 -107.436 173.247 -138.911 87.3875 -335.572 -176.454 -314.912 -25.6983 -162.532 PRESSAVG: 45906500 58.0607 46.182 13.8174 46.182 14.5891 -27.1872 13.8174 -27.1872 14.8041 GPRESSAVG: 45906500 58.6458 47.343 11.4887 44.9403 15.4661 -29.3927 18.7335 -26.6258 12.9373 TIMING: 45906500 CPU: 69898.8, 0.00976468/step Wall: 69898.8, 0.00976468/step, 11.1033 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45906500 1935.7062 10372.0311 6881.3892 87.6881 -81582.3269 765.2147 0.0000 0.0000 24531.7567 -37008.5410 311.7528 -61540.2977 -36820.6765 310.0157 -221.2355 -201.8466 350444.7057 29.1513 29.0164 LDB: ============= START OF LOAD BALANCING ============== 69901 LDB: ============== END OF LOAD BALANCING =============== 69901 LDB: =============== DONE WITH MIGRATION ================ 69901 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69901.3 LDB: Largest compute 2514 load 0.043046 is 13.1% of average load 0.329416 LDB: Average compute 0.012414 is 3.8% of average load 0.329416 LDB: TIME 69901.4 LOAD: AVG 0.329416 MAX 0.365753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69901.4 LOAD: AVG 0.329416 MAX 0.365753 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69901.4 LOAD: AVG 0.329416 MAX 0.348625 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69901.4 LDB: =============== DONE WITH MIGRATION ================ 69901.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45907000 348.06 -192.227 197.438 -192.227 393.837 -177.556 197.438 -177.556 62.9502 GPRESSURE: 45907000 416.686 18.0656 250.153 -370.365 340.834 -128.186 42.7807 -169.308 132.748 PRESSAVG: 45907000 -24.7183 45.6013 1.72846 45.6013 38.4794 -36.0198 1.72846 -36.0198 -35.0105 GPRESSAVG: 45907000 -26.0734 44.4452 1.12604 46.2103 37.0951 -34.1721 0.0112525 -37.1518 -35.8519 TIMING: 45907000 CPU: 69903.6, 0.00966456/step Wall: 69903.6, 0.00966456/step, 10.9881 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45907000 1930.8316 10519.5219 6831.2935 88.9590 -81245.8014 509.8874 0.0000 0.0000 24511.6130 -36853.6950 311.4968 -61365.3080 -36675.5045 310.9541 268.2823 296.7560 350897.4944 -7.0832 -8.2767 PRESSURE: 45907500 47.3782 210.159 51.7802 210.159 320.746 -56.6758 51.7802 -56.6758 160.222 GPRESSURE: 45907500 79.6809 78.9395 134.133 259.771 354.278 27.4013 99.8642 34.1275 160.519 PRESSAVG: 45907500 -42.3543 8.82308 5.10555 8.82308 31.5451 -45.2406 5.10555 -45.2406 -12.0137 GPRESSAVG: 45907500 -38.9115 9.79083 4.10419 8.94448 29.8796 -44.9992 5.01471 -44.8853 -11.6402 TIMING: 45907500 CPU: 69908.4, 0.00965696/step Wall: 69908.4, 0.00965696/step, 10.9781 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45907500 1950.1236 10444.2748 6909.2120 95.1751 -81657.8802 802.0684 0.0000 0.0000 24427.7349 -37029.2914 310.4308 -61457.0263 -36852.6767 310.9847 176.1153 198.1595 349987.7925 -7.6076 -6.8907 PRESSURE: 45908000 540.565 -204.541 -316.65 -204.541 308.778 -9.08312 -316.65 -9.08312 91.8963 GPRESSURE: 45908000 520.866 -83.3455 -203.067 -162.988 338.022 -129.4 -458.888 35.9009 118.08 PRESSAVG: 45908000 -38.1423 21.9 32.2522 21.9 75.25 -43.4365 32.2522 -43.4365 -0.379696 GPRESSAVG: 45908000 -37.3798 21.5709 33.3097 22.648 74.4387 -43.7401 31.0751 -43.6853 -1.05857 TIMING: 45908000 CPU: 69913.2, 0.00963828/step Wall: 69913.2, 0.00963828/step, 10.9555 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45908000 1875.7286 10459.3550 6895.0995 87.1681 -81293.4688 519.6073 0.0000 0.0000 24546.2521 -36910.2582 311.9370 -61456.5103 -36729.4369 310.9498 313.7464 325.6563 348067.3633 12.2427 12.0001 LDB: ============= START OF LOAD BALANCING ============== 69916.4 LDB: ============== END OF LOAD BALANCING =============== 69916.4 LDB: =============== DONE WITH MIGRATION ================ 69916.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69916.8 LDB: Largest compute 2514 load 0.047185 is 14.3% of average load 0.329545 LDB: Average compute 0.012485 is 3.8% of average load 0.329545 LDB: TIME 69916.8 LOAD: AVG 0.329545 MAX 0.361881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69916.8 LOAD: AVG 0.329545 MAX 0.361881 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69916.8 LOAD: AVG 0.329545 MAX 0.348907 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69916.8 LDB: =============== DONE WITH MIGRATION ================ 69916.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45908500 100.245 -169.618 -202.21 -169.618 0.462046 219.105 -202.21 219.105 461.137 GPRESSURE: 45908500 159.269 -144.33 -253.06 -17.9672 42.0099 205.107 -323.846 187.925 480.753 PRESSAVG: 45908500 -106.194 13.2405 9.83709 13.2405 93.1722 -86.8707 9.83709 -86.8707 -1.3547 GPRESSAVG: 45908500 -105.48 14.9032 9.46682 15.2003 92.3031 -86.7043 9.02551 -87.5022 -1.70298 TIMING: 45908500 CPU: 69918.1, 0.0097279/step Wall: 69918.1, 0.0097279/step, 11.056 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45908500 1946.4482 10517.8232 6895.1900 91.1529 -81630.0187 705.5440 0.0000 0.0000 24221.2061 -37252.6544 307.8062 -61473.8605 -37083.7703 311.3858 187.2812 227.3438 348941.5068 -4.7921 -4.9599 PRESSURE: 45909000 -369.421 -186.537 -171.289 -186.537 -370.439 -120.405 -171.289 -120.405 -278.906 GPRESSURE: 45909000 -317.14 72.9713 -2.3895 -33.1735 -383.474 -39.8819 -127.162 -93.021 -188.694 PRESSAVG: 45909000 -85.1318 -20.9671 17.2031 -20.9671 58.4732 -13.9065 17.2031 -13.9065 -2.05229 GPRESSAVG: 45909000 -87.7713 -19.852 18.4315 -21.5638 57.9229 -12.6512 17.5724 -14.308 -0.984699 TIMING: 45909000 CPU: 69923, 0.00974349/step Wall: 69923, 0.00974349/step, 11.0724 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45909000 1959.1357 10522.2987 6890.0005 89.2911 -81494.1543 503.7049 0.0000 0.0000 24367.1926 -37162.5310 309.6615 -61529.7235 -36988.7747 310.1859 -339.5887 -296.4364 349822.7479 -9.5703 -10.2777 PRESSURE: 45909500 340.462 -256.125 -7.83478 -256.125 499.146 -1.20322 -7.83478 -1.20322 -110.985 GPRESSURE: 45909500 448.288 -185.493 -50.5296 -148.129 501.736 66.4728 -143.462 136.282 -157.249 PRESSAVG: 45909500 -13.301 -28.2895 27.8027 -28.2895 37.798 45.4289 27.8027 45.4289 -1.58634 GPRESSAVG: 45909500 -14.2735 -28.7328 26.1405 -27.3912 40.0735 46.1909 28.6493 45.645 -0.915982 TIMING: 45909500 CPU: 69927.8, 0.00971047/step Wall: 69927.8, 0.00971047/step, 11.0335 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45909500 1942.7246 10382.6585 6893.2512 97.8085 -81967.2532 853.6078 0.0000 0.0000 24597.5534 -37199.6493 312.5889 -61797.2027 -37027.1074 310.9760 242.8743 264.2583 349582.0026 7.6369 8.2947 LDB: ============= START OF LOAD BALANCING ============== 69932 LDB: ============== END OF LOAD BALANCING =============== 69932 LDB: =============== DONE WITH MIGRATION ================ 69932 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69932.3 LDB: Largest compute 2522 load 0.047137 is 14.3% of average load 0.329925 LDB: Average compute 0.012462 is 3.8% of average load 0.329925 LDB: TIME 69932.3 LOAD: AVG 0.329925 MAX 0.354733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69932.4 LOAD: AVG 0.329925 MAX 0.354733 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69932.4 LOAD: AVG 0.329925 MAX 0.349064 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69932.4 LDB: =============== DONE WITH MIGRATION ================ 69932.4 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 37.1149 334.531 -17.1919 334.531 258.346 269.951 -17.1919 269.951 253.937 GPRESSURE: 45910000 187.411 393.577 119.91 386.553 221.158 283.444 26.7486 320.647 208.661 PRESSAVG: 45910000 -16.6967 19.4491 -14.5195 19.4491 -9.05885 -24.7961 -14.5195 -24.7961 1.66874 GPRESSAVG: 45910000 -17.2619 20.6381 -14.236 19.6139 -10.2473 -24.4835 -13.3357 -25.6013 3.23577 TIMING: 45910000 CPU: 69932.7, 0.00968512/step Wall: 69932.7, 0.00968513/step, 11.0034 hours remaining, 3951.605469 MB of memory 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 1913.8880 10460.1539 6851.2454 89.9804 -81820.4150 813.6339 0.0000 0.0000 24353.3725 -37338.1410 309.4858 -61691.5135 -37167.7182 310.4271 183.1327 205.7431 350337.9415 -8.0290 -8.0911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45910000 PRESSURE: 45910500 -304.508 35.2365 75.5214 35.2365 -486.346 47.4049 75.5214 47.4049 -493.532 GPRESSURE: 45910500 -368.097 -18.6827 67.9941 31.0305 -407.631 63.2803 25.9746 -99.5049 -494.728 PRESSAVG: 45910500 -84.5579 38.0063 -53.4798 38.0063 69.6774 -15.379 -53.4798 -15.379 -12.4766 GPRESSAVG: 45910500 -83.5765 37.4642 -52.2193 37.7397 70.8586 -16.5747 -54.7542 -17.0077 -11.8597 TIMING: 45910500 CPU: 69937.5, 0.00972677/step Wall: 69937.5, 0.00972677/step, 11.0493 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45910500 1988.2108 10377.1586 6852.7765 87.7200 -81468.2957 415.9436 0.0000 0.0000 24287.6366 -37458.8496 308.6504 -61746.4862 -37280.1197 309.3102 -428.1286 -423.4852 349999.9876 -9.1190 -8.1926 PRESSURE: 45911000 773.382 16.1342 -366.113 16.1342 199.235 201.231 -366.113 201.231 -222.853 GPRESSURE: 45911000 662.754 -131.809 -310.631 -1.47594 241.541 182.618 -327.139 411.308 -118.159 PRESSAVG: 45911000 -53.9209 -50.5428 -41.3091 -50.5428 72.9594 -17.4376 -41.3091 -17.4376 -3.57859 GPRESSAVG: 45911000 -53.8982 -53.0656 -40.8536 -50.3302 71.9388 -17.506 -42.5111 -19.7386 -3.62819 TIMING: 45911000 CPU: 69942.4, 0.00970371/step Wall: 69942.4, 0.00970371/step, 11.0218 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45911000 1914.9465 10361.9365 6853.1581 81.1912 -81915.9022 864.6682 0.0000 0.0000 24275.5005 -37564.5012 308.4962 -61840.0017 -37391.0522 309.1942 249.9215 262.0452 349097.4992 5.1533 4.8041 LDB: ============= START OF LOAD BALANCING ============== 69947.5 LDB: ============== END OF LOAD BALANCING =============== 69947.5 LDB: =============== DONE WITH MIGRATION ================ 69947.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69947.9 LDB: Largest compute 2514 load 0.042346 is 12.8% of average load 0.330502 LDB: Average compute 0.012460 is 3.8% of average load 0.330502 LDB: TIME 69947.9 LOAD: AVG 0.330502 MAX 0.361704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69947.9 LOAD: AVG 0.330502 MAX 0.361704 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69947.9 LOAD: AVG 0.330502 MAX 0.349607 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69947.9 LDB: =============== DONE WITH MIGRATION ================ 69947.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45911500 473.286 -29.5658 122.305 -29.5658 555.326 -10.0139 122.305 -10.0139 499.097 GPRESSURE: 45911500 499.363 169.705 167.129 -13.6272 749.058 -25.1251 -22.2764 -140.004 341.172 PRESSAVG: 45911500 -51.7011 -38.8046 -34.3605 -38.8046 108.09 -23.9971 -34.3605 -23.9971 17.8636 GPRESSAVG: 45911500 -51.4292 -36.585 -33.8256 -38.9489 109.428 -22.7954 -32.738 -22.674 18.6113 TIMING: 45911500 CPU: 69947.3, 0.00977317/step Wall: 69947.3, 0.00977316/step, 11.0993 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45911500 1909.1455 10450.6273 6844.4787 101.4383 -81671.9416 776.6051 0.0000 0.0000 24304.4580 -37285.1887 308.8642 -61589.6467 -37113.1068 309.2195 509.2364 529.8640 348481.4844 24.7508 25.5367 PRESSURE: 45912000 -649.995 202.28 -53.4672 202.28 -578.652 -146.741 -53.4672 -146.741 -302.302 GPRESSURE: 45912000 -595.896 294.062 37.0056 226.807 -594.477 -85.3321 -179.711 -216.948 -275.497 PRESSAVG: 45912000 -7.34066 -37.2123 -1.08872 -37.2123 27.6427 17.6537 -1.08872 17.6537 14.1122 GPRESSAVG: 45912000 -7.6839 -38.0037 -1.63606 -35.2907 27.0483 17.8919 0.708665 14.2442 15.1764 TIMING: 45912000 CPU: 69952.2, 0.00979463/step Wall: 69952.2, 0.00979463/step, 11.1223 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45912000 1974.2695 10566.6172 6890.8369 91.8409 -81532.6845 427.1909 0.0000 0.0000 24167.6541 -37414.2751 307.1257 -61581.9292 -37247.6029 309.1785 -510.3163 -488.6234 350028.0825 11.4714 11.5136 PRESSURE: 45912500 -537.258 -355.408 26.3663 -355.408 -310.262 260.426 26.3663 260.426 255.108 GPRESSURE: 45912500 -483.159 -477.313 35.9445 -261.617 -278.898 280.13 -121.139 115.525 213.61 PRESSAVG: 45912500 3.97729 28.4198 49.4208 28.4198 47.571 -12.5769 49.4208 -12.5769 17.0061 GPRESSAVG: 45912500 4.93121 28.7708 49.7199 27.4514 46.4751 -11.5697 49.5597 -12.4954 15.7421 TIMING: 45912500 CPU: 69957.1, 0.00975823/step Wall: 69957.1, 0.00975823/step, 11.0797 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45912500 1974.3099 10628.9762 6886.7980 93.6895 -81611.4985 580.1787 0.0000 0.0000 24357.1824 -37090.3639 309.5342 -61447.5464 -36911.3320 310.3691 -197.4705 -182.8154 349995.3357 22.8515 22.3828 LDB: ============= START OF LOAD BALANCING ============== 69963.1 LDB: ============== END OF LOAD BALANCING =============== 69963.1 LDB: =============== DONE WITH MIGRATION ================ 69963.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69963.5 LDB: Largest compute 98 load 0.042216 is 12.8% of average load 0.330315 LDB: Average compute 0.012502 is 3.8% of average load 0.330315 LDB: TIME 69963.5 LOAD: AVG 0.330315 MAX 0.35682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69963.5 LOAD: AVG 0.330315 MAX 0.35682 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69963.5 LOAD: AVG 0.330315 MAX 0.349582 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69963.5 LDB: =============== DONE WITH MIGRATION ================ 69963.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45913000 -226.477 431.676 264.81 431.676 -41.5663 16.8314 264.81 16.8314 -126.852 GPRESSURE: 45913000 -258.476 352.871 417.298 311.601 61.1956 168.022 261.115 37.9977 -83.0081 PRESSAVG: 45913000 -59.9921 -23.1772 107.637 -23.1772 13.5019 -2.33625 107.637 -2.33625 21.815 GPRESSAVG: 45913000 -57.8687 -22.6828 107.173 -22.5473 14.7336 -2.02316 108.115 -1.89911 18.7149 TIMING: 45913000 CPU: 69961.9, 0.00976179/step Wall: 69961.9, 0.00976178/step, 11.0823 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45913000 1913.4069 10415.7015 6927.6161 99.2481 -81718.9935 649.3473 0.0000 0.0000 24354.3513 -37359.3222 309.4983 -61713.6736 -37180.8103 310.5696 -131.6318 -93.4295 349252.9078 -8.2250 -8.1401 PRESSURE: 45913500 -620.255 -482.203 -348.651 -482.203 -490.74 335.571 -348.651 335.571 -92.0492 GPRESSURE: 45913500 -394.566 -500.818 -266.225 -278.452 -529.64 366.8 -344.085 449.366 -152.504 PRESSAVG: 45913500 -29.4072 -44.9579 61.5668 -44.9579 -10.9926 50.9497 61.5668 50.9497 3.89876 GPRESSAVG: 45913500 -26.7383 -44.4526 62.8425 -46.0405 -12.2992 52.0999 62.5007 47.2294 4.2201 TIMING: 45913500 CPU: 69966.8, 0.00972969/step Wall: 69966.8, 0.00972969/step, 11.0445 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45913500 1931.5702 10499.0290 6910.5540 84.5384 -81251.5033 459.6351 0.0000 0.0000 24440.6046 -36925.5719 310.5944 -61366.1765 -36741.3494 309.8442 -401.0148 -358.9032 350442.2029 -12.1670 -11.6058 PRESSURE: 45914000 -155.492 -12.2422 -143.199 -12.2422 -10.5647 -192.466 -143.199 -192.466 480.57 GPRESSURE: 45914000 -211.127 29.7952 -180.088 -118.204 123.941 -278.331 -231.83 -229.189 443.956 PRESSAVG: 45914000 4.68314 -34.4437 22.7625 -34.4437 3.35257 44.3725 22.7625 44.3725 -29.6296 GPRESSAVG: 45914000 5.37786 -34.982 20.9958 -34.1217 5.19052 45.881 23.6923 44.4313 -31.4376 TIMING: 45914000 CPU: 69971.7, 0.00969451/step Wall: 69971.7, 0.00969451/step, 11.0033 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45914000 1848.9815 10248.5292 6891.2079 89.7458 -81253.0167 524.7073 0.0000 0.0000 24560.7195 -37089.1256 312.1208 -61649.8451 -36908.0154 310.8334 104.8376 118.9235 351172.8258 -7.1980 -6.9564 PRESSURE: 45914500 -156.899 -9.36124 196.676 -9.36124 159.359 -200.338 196.676 -200.338 -257.085 GPRESSURE: 45914500 -23.0623 -72.2831 180.268 -168.174 64.5842 -167.448 122.648 -312.408 -228.019 PRESSAVG: 45914500 1.78251 -9.01525 34.579 -9.01525 -8.94903 20.8154 34.579 20.8154 -19.0559 GPRESSAVG: 45914500 1.49631 -9.57042 36.8269 -9.86754 -7.47261 20.3951 32.0491 20.5909 -16.7382 TIMING: 45914500 CPU: 69976.5, 0.0097251/step Wall: 69976.5, 0.0097251/step, 11.0366 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45914500 1966.3537 10565.2141 6904.8344 86.6095 -81200.7620 535.0426 0.0000 0.0000 24452.4950 -36690.2128 310.7455 -61142.7077 -36517.1065 310.2799 -84.8751 -62.1659 349808.3967 -8.7408 -7.5715 LDB: ============= START OF LOAD BALANCING ============== 69978.7 LDB: ============== END OF LOAD BALANCING =============== 69978.7 LDB: =============== DONE WITH MIGRATION ================ 69978.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69979.1 LDB: Largest compute 2514 load 0.042999 is 13.0% of average load 0.330200 LDB: Average compute 0.012438 is 3.8% of average load 0.330200 LDB: TIME 69979.1 LOAD: AVG 0.3302 MAX 0.356772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69979.1 LOAD: AVG 0.3302 MAX 0.356772 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69979.1 LOAD: AVG 0.3302 MAX 0.349579 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69979.1 LDB: =============== DONE WITH MIGRATION ================ 69979.1 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 -89.4231 -50.1812 -67.6685 -50.1812 -244.592 260.152 -67.6685 260.152 80.3244 GPRESSURE: 45915000 -77.8008 -15.6981 40.1467 -152.491 -221.756 167.384 33.8089 339.617 45.6296 PRESSAVG: 45915000 -41.7696 -42.0097 24.3485 -42.0097 5.33751 -17.5546 24.3485 -17.5546 -12.8648 GPRESSAVG: 45915000 -41.2279 -41.4518 26.0173 -41.5759 3.87798 -16.5761 24.2202 -17.3502 -12.6053 TIMING: 45915000 CPU: 69981.4, 0.00975456/step Wall: 69981.4, 0.00975456/step, 11.0687 hours remaining, 3951.605469 MB of memory 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 1930.9300 10385.6442 6859.8043 95.0575 -80923.6998 384.1961 0.0000 0.0000 24614.4745 -36653.5931 312.8039 -61268.0676 -36477.7227 312.2097 -84.5635 -84.6424 350841.3768 -16.4323 -16.6517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45915000 PRESSURE: 45915500 -56.8233 2.58674 -11.9557 2.58674 517.927 -297.875 -11.9557 -297.875 -335.783 GPRESSURE: 45915500 13.0409 -83.1691 -49.3028 -273.872 533.059 -341.288 -50.4533 -84.7898 -284.522 PRESSAVG: 45915500 -75.2862 -58.8144 51.3926 -58.8144 119.138 -16.8894 51.3926 -16.8894 -11.171 GPRESSAVG: 45915500 -74.46 -58.2106 50.2928 -58.9709 118.961 -16.9184 51.7552 -15.2723 -10.5976 TIMING: 45915500 CPU: 69986.3, 0.00972638/step Wall: 69986.3, 0.00972638/step, 11.0354 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45915500 1955.0260 10486.1239 6898.0468 88.6782 -81595.6231 776.9794 0.0000 0.0000 24350.5492 -37040.2196 309.4499 -61390.7687 -36862.4154 311.6004 41.7737 87.1926 348093.3043 10.8936 11.3010 PRESSURE: 45916000 -135.917 136.472 105.623 136.472 -104.922 -133.181 105.623 -133.181 -330.502 GPRESSURE: 45916000 -158.996 190.12 171.082 60.2426 -54.5243 -118.221 183.83 69.5477 -277.058 PRESSAVG: 45916000 -28.3355 -24.4877 10.3068 -24.4877 33.5613 -48.7728 10.3068 -48.7728 8.10715 GPRESSAVG: 45916000 -28.4461 -25.0757 10.5481 -24.6692 34.5922 -48.5598 10.0051 -47.5573 7.37317 TIMING: 45916000 CPU: 69991.1, 0.00968153/step Wall: 69991.1, 0.00968153/step, 10.9832 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45916000 1990.4150 10456.6165 6835.1414 104.2557 -81454.0297 601.0738 0.0000 0.0000 24440.0162 -37026.5111 310.5869 -61466.5273 -36842.1619 309.9363 -190.4469 -163.5258 348804.2316 4.4443 4.5064 LDB: ============= START OF LOAD BALANCING ============== 69994.3 LDB: ============== END OF LOAD BALANCING =============== 69994.3 LDB: =============== DONE WITH MIGRATION ================ 69994.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69994.6 LDB: Largest compute 132 load 0.042936 is 13.0% of average load 0.329983 LDB: Average compute 0.012467 is 3.8% of average load 0.329983 LDB: TIME 69994.7 LOAD: AVG 0.329983 MAX 0.365167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 69994.7 LOAD: AVG 0.329983 MAX 0.365167 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 69994.7 LOAD: AVG 0.329983 MAX 0.349359 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 69994.7 LDB: =============== DONE WITH MIGRATION ================ 69994.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45916500 294.109 324.361 -233.411 324.361 213.023 -144.317 -233.411 -144.317 -42.179 GPRESSURE: 45916500 257.536 237.776 -383.868 242.898 160.755 -260.574 -257.44 -149.138 43.2278 PRESSAVG: 45916500 6.34703 4.00171 19.7026 4.00171 -2.12955 -58.3408 19.7026 -58.3408 5.93422 GPRESSAVG: 45916500 6.57437 4.74594 19.1052 4.91364 -3.64662 -58.4294 17.993 -60.3052 6.34858 TIMING: 45916500 CPU: 69995.9, 0.00962172/step Wall: 69995.9, 0.00962172/step, 10.914 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45916500 1950.5273 10406.4697 6899.4719 80.6910 -81711.0158 871.4864 0.0000 0.0000 24420.8751 -37081.4944 310.3437 -61502.3695 -36914.4992 310.2080 154.9843 153.8397 348015.0650 3.3839 3.0921 PRESSURE: 45917000 -249.54 68.7274 -128.565 68.7274 464.12 -7.45526 -128.565 -7.45526 348.166 GPRESSURE: 45917000 -149.605 -202.38 -92.0519 231.303 495.521 -52.3514 -224.291 129.931 237.328 PRESSAVG: 45917000 -41.8592 -57.0223 -6.45904 -57.0223 95.3864 -54.5232 -6.45904 -54.5232 14.6643 GPRESSAVG: 45917000 -40.939 -60.267 -7.29691 -55.9936 95.4685 -50.7401 -5.419 -54.8567 13.9519 TIMING: 45917000 CPU: 70000.7, 0.00963916/step Wall: 70000.7, 0.00963916/step, 10.9324 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45917000 1879.2663 10506.7769 6848.3401 78.8978 -81374.8132 413.3482 0.0000 0.0000 24248.7199 -37399.4641 308.1559 -61648.1840 -37221.1779 309.7943 187.5819 194.4147 348595.3568 22.7305 22.8271 PRESSURE: 45917500 300.077 70.6217 91.0522 70.6217 141.193 -51.1865 91.0522 -51.1865 218.242 GPRESSURE: 45917500 279.054 -57.9367 180.838 129.486 194.554 -138.622 346.15 278.33 214.317 PRESSAVG: 45917500 17.6011 -18.4006 12.1882 -18.4006 7.85104 -17.7634 12.1882 -17.7634 -8.3134 GPRESSAVG: 45917500 16.2075 -18.0346 12.3368 -18.299 8.17455 -16.9564 11.2708 -16.4315 -7.22274 TIMING: 45917500 CPU: 70005.6, 0.00967509/step Wall: 70005.6, 0.00967509/step, 10.9718 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45917500 1910.8931 10453.6361 6841.3029 101.2933 -81402.8826 639.4971 0.0000 0.0000 24265.1046 -37191.1555 308.3641 -61456.2600 -37016.8040 309.3150 219.8374 229.3084 350619.0039 5.7129 5.7198 LDB: ============= START OF LOAD BALANCING ============== 70009.7 LDB: ============== END OF LOAD BALANCING =============== 70009.7 LDB: =============== DONE WITH MIGRATION ================ 70009.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70010.1 LDB: Largest compute 2527 load 0.043987 is 13.2% of average load 0.332105 LDB: Average compute 0.012455 is 3.8% of average load 0.332105 LDB: TIME 70010.1 LOAD: AVG 0.332105 MAX 0.361083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70010.1 LOAD: AVG 0.332105 MAX 0.361083 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70010.1 LOAD: AVG 0.332105 MAX 0.35182 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70010.1 LDB: =============== DONE WITH MIGRATION ================ 70010.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45918000 33.5851 20.9849 -193.838 20.9849 -357.3 300.919 -193.838 300.919 -507.124 GPRESSURE: 45918000 53.9981 -35.4605 -70.4793 -120.045 -336.555 170.107 -138.721 159.114 -420.234 PRESSAVG: 45918000 -83.4354 -27.2802 -31.4648 -27.2802 45.4857 1.5858 -31.4648 1.5858 -5.20466 GPRESSAVG: 45918000 -81.6169 -28.363 -28.9593 -28.6256 43.5356 3.16183 -29.9695 -0.565365 -6.81987 TIMING: 45918000 CPU: 70010.5, 0.00979216/step Wall: 70010.5, 0.00979216/step, 11.1032 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45918000 1864.0586 10465.9574 6866.1896 79.3304 -81081.0431 321.8288 0.0000 0.0000 24364.2554 -37119.4229 309.6241 -61483.6783 -36938.3508 310.0838 -276.9462 -234.2637 351115.8424 -14.3848 -14.9670 PRESSURE: 45918500 186.933 -113.195 -139.506 -113.195 305.398 -167.575 -139.506 -167.575 -110.021 GPRESSURE: 45918500 308.54 -34.3437 -213.658 24.4188 137.784 -132.459 -72.1337 -346.488 -49.7792 PRESSAVG: 45918500 -69.015 25.2861 -8.03249 25.2861 6.26257 26.5774 -8.03249 26.5774 26.1739 GPRESSAVG: 45918500 -69.208 25.4133 -9.77395 25.8608 7.9826 25.4721 -8.57625 27.8758 24.8912 TIMING: 45918500 CPU: 70015.3, 0.00972927/step Wall: 70015.3, 0.00972927/step, 11.0306 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45918500 1833.0362 10428.4731 6823.8058 96.7900 -81058.9698 338.4176 0.0000 0.0000 24575.6339 -36962.8132 312.3104 -61538.4471 -36776.8495 310.4273 127.4366 132.1816 349880.6046 -12.1929 -12.1114 PRESSURE: 45919000 -249.999 74.5911 58.7233 74.5911 -338.092 158.456 58.7233 158.456 -308.665 GPRESSURE: 45919000 -397.363 -2.71676 99.4224 162.816 -208.608 120.355 -43.9693 -14.8313 -255.981 PRESSAVG: 45919000 -40.4727 13.7264 -25.1083 13.7264 31.3719 11.7936 -25.1083 11.7936 11.6186 GPRESSAVG: 45919000 -40.6862 14.21 -23.8833 15.4353 31.03 13.1498 -27.2638 10.5721 10.7855 TIMING: 45919000 CPU: 70020.2, 0.00970294/step Wall: 70020.2, 0.00970294/step, 10.9994 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45919000 1900.0314 10544.0537 6920.8599 81.3146 -81329.4730 443.3349 0.0000 0.0000 24387.6560 -37052.2224 309.9215 -61439.8784 -36876.2777 310.6569 -298.9187 -287.3173 349101.6404 0.8393 0.3764 LDB: ============= START OF LOAD BALANCING ============== 70025.2 LDB: ============== END OF LOAD BALANCING =============== 70025.2 LDB: =============== DONE WITH MIGRATION ================ 70025.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70025.6 LDB: Largest compute 130 load 0.042566 is 12.9% of average load 0.328989 LDB: Average compute 0.012469 is 3.8% of average load 0.328989 LDB: TIME 70025.6 LOAD: AVG 0.328989 MAX 0.352401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70025.6 LOAD: AVG 0.328989 MAX 0.352401 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70025.6 LOAD: AVG 0.328989 MAX 0.348351 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70025.6 LDB: =============== DONE WITH MIGRATION ================ 70025.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45919500 -214.751 162.396 107.717 162.396 108.559 297.491 107.717 297.491 647.478 GPRESSURE: 45919500 -200.341 119.645 45.8756 266.322 35.9555 293.594 160.892 381.291 737.426 PRESSAVG: 45919500 5.63283 7.56901 -18.1896 7.56901 32.1102 -15.8173 -18.1896 -15.8173 -14.0364 GPRESSAVG: 45919500 6.76855 7.67253 -19.9158 6.43063 31.4432 -15.4262 -18.1265 -15.7219 -13.5374 TIMING: 45919500 CPU: 70025, 0.00964689/step Wall: 70025, 0.00964689/step, 10.9345 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45919500 1894.4435 10383.9188 6866.8368 97.8632 -81586.3019 797.3604 0.0000 0.0000 24526.6724 -37019.2069 311.6881 -61545.8793 -36832.6890 310.9539 180.4288 191.0134 349438.6041 7.9022 8.2248 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 -1.16703 -155.527 -137.823 -155.527 -211.683 -462.948 -137.823 -462.948 265.693 GPRESSURE: 45920000 97.5034 -128.835 95.3972 -37.7765 -158.822 -490.42 -260.745 -301.594 196.47 PRESSAVG: 45920000 -64.6221 61.6833 -13.6896 61.6833 12.0005 -38.0848 -13.6896 -38.0848 36.6652 GPRESSAVG: 45920000 -63.2697 60.4875 -11.945 59.1243 12.5824 -38.1863 -15.4167 -37.7308 34.8494 TIMING: 45920000 CPU: 70029.9, 0.00978746/step Wall: 70029.9, 0.00978746/step, 11.0925 hours remaining, 3951.605469 MB of memory 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 1971.6221 10580.8293 6807.4811 88.1648 -81657.7888 673.3080 0.0000 0.0000 24353.8551 -37182.5283 309.4920 -61536.3835 -37010.9000 310.0339 17.6141 45.0506 349180.3340 -5.3188 -5.2793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45920000 PRESSURE: 45920500 -352.272 371.25 317.735 371.25 60.4308 2.4105 317.735 2.4105 -111.583 GPRESSURE: 45920500 -203.914 502.461 184.972 205.737 15.935 -229.397 300.79 82.0143 -172.768 PRESSAVG: 45920500 -48.2881 29.6089 30.5148 29.6089 13.5082 44.9703 30.5148 44.9703 27.1635 GPRESSAVG: 45920500 -48.9007 28.7561 29.8354 30.0222 12.4951 43.5421 31.8383 43.9084 28.6811 TIMING: 45920500 CPU: 70034.8, 0.00981749/step Wall: 70034.8, 0.00981748/step, 11.1251 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45920500 1951.6283 10474.2741 6917.6340 97.6673 -82101.0843 888.9130 0.0000 0.0000 24285.2557 -37485.7118 308.6202 -61770.9675 -37299.5084 309.2063 -134.4746 -120.2490 349674.7845 -2.5388 -2.5748 LDB: ============= START OF LOAD BALANCING ============== 70040.9 LDB: ============== END OF LOAD BALANCING =============== 70040.9 LDB: =============== DONE WITH MIGRATION ================ 70040.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70041.3 LDB: Largest compute 107 load 0.040543 is 12.3% of average load 0.330438 LDB: Average compute 0.012461 is 3.8% of average load 0.330438 LDB: TIME 70041.3 LOAD: AVG 0.330438 MAX 0.354184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70041.3 LOAD: AVG 0.330438 MAX 0.354184 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70041.3 LOAD: AVG 0.330438 MAX 0.349854 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70041.3 LDB: =============== DONE WITH MIGRATION ================ 70041.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45921000 471.811 -85.2569 184.852 -85.2569 298.534 -19.5454 184.852 -19.5454 -266.236 GPRESSURE: 45921000 347.952 -20.6904 129.75 -81.8311 417.575 -164.096 101.85 123.328 -206.066 PRESSAVG: 45921000 -11.5035 49.5802 15.5683 49.5802 -53.9201 28.0555 15.5683 28.0555 4.15374 GPRESSAVG: 45921000 -12.6349 49.3134 17.6312 51.1843 -53.4669 30.5127 15.0361 27.1287 1.94248 TIMING: 45921000 CPU: 70039.7, 0.00978832/step Wall: 70039.7, 0.00978832/step, 11.0907 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45921000 1904.0967 10483.6949 6900.9442 102.5742 -81739.5635 628.2143 0.0000 0.0000 24240.4528 -37479.5865 308.0508 -61720.0393 -37297.3907 308.4889 168.0366 186.4869 349401.2575 -20.4233 -21.3864 PRESSURE: 45921500 383.229 251.607 -203.2 251.607 165.743 -141.373 -203.2 -141.373 -685.513 GPRESSURE: 45921500 294.383 235.901 -101.192 171.705 257.267 -66.7081 -33.6798 -160.719 -687.536 PRESSAVG: 45921500 -2.07516 54.8618 -56.9273 54.8618 -9.19736 -27.5647 -56.9273 -27.5647 -9.93328 GPRESSAVG: 45921500 -2.6488 55.2763 -57.073 54.7007 -7.54708 -29.1034 -54.2263 -28.3717 -9.01021 TIMING: 45921500 CPU: 70044.6, 0.00971452/step Wall: 70044.6, 0.00971452/step, 11.0057 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45921500 1909.8949 10534.7608 6930.2490 91.8331 -81668.0703 716.6043 0.0000 0.0000 24195.1020 -37289.6262 307.4745 -61484.7283 -37114.3503 308.8976 -45.5137 -45.2953 350010.0395 -7.0686 -6.4020 PRESSURE: 45922000 117.755 -44.5278 148.547 -44.5278 205.582 113.983 148.547 113.983 115.813 GPRESSURE: 45922000 36.0479 -51.2199 147.699 135.735 317.448 145.726 100.331 -127.917 83.9609 PRESSAVG: 45922000 62.1663 6.51811 -23.0731 6.51811 -5.71563 -9.89738 -23.0731 -9.89738 6.03393 GPRESSAVG: 45922000 61.8697 5.49188 -21.5646 5.30405 -4.90808 -10.9382 -25.7801 -10.892 5.71773 TIMING: 45922000 CPU: 70049.4, 0.00978859/step Wall: 70049.4, 0.00978859/step, 11.0883 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45922000 1886.1605 10396.6933 6881.8026 93.4166 -81494.5995 552.4211 0.0000 0.0000 24308.9621 -37375.1432 308.9215 -61684.1053 -37197.8483 309.0351 146.3836 145.8188 349786.2285 20.8282 20.8931 PRESSURE: 45922500 -566.706 -23.8843 -137.089 -23.8843 134.107 -271.388 -137.089 -271.388 -278.218 GPRESSURE: 45922500 -426.606 -161.09 -167.247 -66.2244 73.7868 -112.64 -220.137 -271.804 -335.911 PRESSAVG: 45922500 -57.8586 10.9581 -22.5464 10.9581 31.3433 7.90847 -22.5464 7.90847 20.9177 GPRESSAVG: 45922500 -56.8338 8.71226 -23.9977 13.8919 29.5893 7.66542 -21.6195 10.8406 18.8995 TIMING: 45922500 CPU: 70054.3, 0.009715/step Wall: 70054.3, 0.009715/step, 11.0036 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45922500 1930.0037 10465.4240 6824.0988 97.8435 -81432.7773 609.3056 0.0000 0.0000 24328.3876 -37177.7142 309.1683 -61506.1018 -36996.4592 309.6828 -236.9391 -229.5767 348591.4510 -1.8659 -2.7817 LDB: ============= START OF LOAD BALANCING ============== 70056.5 LDB: ============== END OF LOAD BALANCING =============== 70056.5 LDB: =============== DONE WITH MIGRATION ================ 70056.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70056.9 LDB: Largest compute 2622 load 0.044531 is 13.5% of average load 0.330945 LDB: Average compute 0.012510 is 3.8% of average load 0.330945 LDB: TIME 70056.9 LOAD: AVG 0.330945 MAX 0.350596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70056.9 LOAD: AVG 0.330945 MAX 0.350596 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70056.9 LOAD: AVG 0.330945 MAX 0.350596 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70056.9 LDB: =============== DONE WITH MIGRATION ================ 70056.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45923000 -134.49 13.0493 33.8741 13.0493 -147.751 -202.374 33.8741 -202.374 -31.6445 GPRESSURE: 45923000 -213.291 14.1399 -32.2287 -83.3625 -134.101 -155.962 187.969 -125.664 120.011 PRESSAVG: 45923000 -9.65466 -15.3598 3.61969 -15.3598 -7.95044 29.8685 3.61969 29.8685 0.601375 GPRESSAVG: 45923000 -10.9039 -15.5885 4.02066 -15.6178 -8.02709 30.6621 4.00244 28.9345 1.69858 TIMING: 45923000 CPU: 70059.2, 0.00978766/step Wall: 70059.2, 0.00978766/step, 11.0845 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45923000 1943.9599 10480.0819 6859.8546 92.9767 -81419.5055 576.6285 0.0000 0.0000 24259.9611 -37206.0429 308.2987 -61466.0040 -37031.2597 309.5166 -104.6287 -75.7941 349428.1899 -5.6679 -5.7441 PRESSURE: 45923500 -114.514 26.1594 152.494 26.1594 -306.021 34.1794 152.494 34.1794 -261.765 GPRESSURE: 45923500 -97.0034 243.094 147.321 121.292 -227.233 3.70739 183.294 170.416 -305.021 PRESSAVG: 45923500 -9.99725 61.0971 13.3174 61.0971 13.8314 85.4868 13.3174 85.4868 4.92891 GPRESSAVG: 45923500 -11.8894 62.0089 13.2699 60.6676 14.7414 83.5528 14.118 87.8013 5.12476 TIMING: 45923500 CPU: 70064, 0.0096939/step Wall: 70064, 0.0096939/step, 10.977 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45923500 1916.0995 10368.5452 6824.7076 88.2765 -81473.0844 383.4030 0.0000 0.0000 24679.0020 -37213.0506 313.6240 -61892.0526 -37036.9573 309.8825 -227.4333 -209.7524 348951.4446 2.9210 2.6589 PRESSURE: 45924000 -331.864 36.3936 -203.841 36.3936 -416.749 294.02 -203.841 294.02 -186.702 GPRESSURE: 45924000 -327.278 66.4147 -86.9527 -30.3139 -318.863 170.467 -194.519 516.039 -205.577 PRESSAVG: 45924000 -34.8073 59.6445 45.0735 59.6445 0.354778 -36.9166 45.0735 -36.9166 3.76975 GPRESSAVG: 45924000 -34.8151 59.0467 44.4655 63.4243 -0.888998 -36.5098 44.9155 -37.0651 5.00403 TIMING: 45924000 CPU: 70068.9, 0.00974574/step Wall: 70068.9, 0.00974574/step, 11.0343 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45924000 1931.3599 10440.1245 6900.4691 104.7799 -81366.7596 515.1884 0.0000 0.0000 24354.0213 -37120.8165 309.4941 -61474.8378 -36937.4050 310.3458 -311.7715 -283.9058 349300.9181 -10.2276 -10.2333 LDB: ============= START OF LOAD BALANCING ============== 70072.1 LDB: ============== END OF LOAD BALANCING =============== 70072.1 LDB: =============== DONE WITH MIGRATION ================ 70072.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70072.5 LDB: Largest compute 2631 load 0.041463 is 12.6% of average load 0.330178 LDB: Average compute 0.012453 is 3.8% of average load 0.330178 LDB: TIME 70072.5 LOAD: AVG 0.330178 MAX 0.353624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70072.5 LOAD: AVG 0.330178 MAX 0.353624 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70072.5 LOAD: AVG 0.330178 MAX 0.348586 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70072.5 LDB: =============== DONE WITH MIGRATION ================ 70072.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45924500 375.259 -133.836 -134.019 -133.836 -362.143 -293.155 -134.019 -293.155 -533.589 GPRESSURE: 45924500 324.559 -18.9114 -101.16 -163.363 -214.53 -385.455 -89.5485 -91.1868 -650.797 PRESSAVG: 45924500 19.0517 -3.11083 14.7493 -3.11083 -19.3178 40.6975 14.7493 40.6975 -10.6405 GPRESSAVG: 45924500 16.6623 -3.18505 15.0598 -4.16374 -20.1331 39.1214 14.0244 42.7776 -9.71343 TIMING: 45924500 CPU: 70073.8, 0.00981215/step Wall: 70073.8, 0.00981215/step, 11.1082 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45924500 1916.0209 10450.5189 6817.8166 91.3247 -81211.5668 568.6659 0.0000 0.0000 24303.2615 -37063.9584 308.8490 -61367.2199 -36897.4168 310.0097 -173.4907 -180.2558 350821.9121 -3.6355 -4.3948 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 347.078 243.154 173.46 243.154 639.281 201.211 173.46 201.211 216.057 GPRESSURE: 45925000 243.031 438.886 155.9 178.208 750.177 310.479 99.7378 136.18 286.341 PRESSAVG: 45925000 -9.49674 41.0786 70.3897 41.0786 -5.24648 24.1968 70.3897 24.1968 -18.1974 GPRESSAVG: 45925000 -9.81861 44.6863 71.9859 40.6351 -5.23493 25.0097 71.8641 23.3432 -17.8427 TIMING: 45925000 CPU: 70078.7, 0.00976743/step Wall: 70078.7, 0.00976743/step, 11.0562 hours remaining, 3951.605469 MB of memory 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 1921.5624 10426.0494 6887.2239 96.6466 -81548.7616 816.9951 0.0000 0.0000 24551.3073 -36848.9767 312.0012 -61400.2840 -36668.6612 310.0661 400.8053 426.5164 350428.3704 -10.9802 -10.9654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45925000 PRESSURE: 45925500 36.3746 271.775 -3.16097 271.775 -323.353 -56.8524 -3.16097 -56.8524 33.5355 GPRESSURE: 45925500 0.886525 190.383 58.2716 -20.1457 -290.888 -37.5887 -97.6256 -250.639 77.5314 PRESSAVG: 45925500 12.73 55.7979 5.71355 55.7979 11.969 -23.9466 5.71355 -23.9466 5.45375 GPRESSAVG: 45925500 13.4311 53.5401 6.13455 53.5269 10.7935 -24.4865 3.89805 -24.6003 3.85631 TIMING: 45925500 CPU: 70083.6, 0.00969397/step Wall: 70083.6, 0.00969396/step, 10.9717 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45925500 1871.0918 10407.6088 6900.9756 88.4861 -81186.5929 545.6076 0.0000 0.0000 24503.8697 -36868.9534 311.3984 -61372.8231 -36678.1953 312.3609 -84.4811 -70.8233 350323.3489 10.0509 9.3603 LDB: ============= START OF LOAD BALANCING ============== 70087.7 LDB: ============== END OF LOAD BALANCING =============== 70087.7 LDB: =============== DONE WITH MIGRATION ================ 70087.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70088.1 LDB: Largest compute 130 load 0.044365 is 13.5% of average load 0.328322 LDB: Average compute 0.012433 is 3.8% of average load 0.328322 LDB: TIME 70088.1 LOAD: AVG 0.328322 MAX 0.355368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70088.1 LOAD: AVG 0.328322 MAX 0.355368 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70088.1 LOAD: AVG 0.328322 MAX 0.347698 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70088.1 LDB: =============== DONE WITH MIGRATION ================ 70088.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45926000 38.1298 167.84 -140.956 167.84 284.513 -79.64 -140.956 -79.64 146.522 GPRESSURE: 45926000 97.4925 330.039 -209.912 174.925 187.009 -84.3112 -11.5388 -220.692 219.548 PRESSAVG: 45926000 15.8946 -34.9897 -58.6961 -34.9897 -81.5895 -10.7945 -58.6961 -10.7945 -4.63265 GPRESSAVG: 45926000 15.5931 -35.181 -57.9018 -35.564 -82.5698 -10.002 -58.5402 -8.84251 -2.37828 TIMING: 45926000 CPU: 70088.4, 0.00971343/step Wall: 70088.4, 0.00971343/step, 10.9924 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45926000 1887.1770 10434.5204 6885.2754 78.0928 -81230.1816 551.6589 0.0000 0.0000 24362.8019 -37030.6553 309.6057 -61393.4573 -36844.1933 310.4731 156.3881 168.0165 350010.8128 -23.4425 -23.1183 PRESSURE: 45926500 346.768 137.892 -160.587 137.892 -459.898 112.89 -160.587 112.89 -293.146 GPRESSURE: 45926500 252.222 195.791 -143.529 74.8358 -454.444 243.378 42.9288 -59.0871 -188.795 PRESSAVG: 45926500 29.0644 -35.1071 5.62379 -35.1071 -8.03654 -31.9904 5.62379 -31.9904 3.9982 GPRESSAVG: 45926500 28.9149 -35.6174 5.59926 -34.9261 -9.09659 -30.7417 5.63956 -31.4355 1.79744 TIMING: 45926500 CPU: 70093.3, 0.00971461/step Wall: 70093.3, 0.00971461/step, 10.9924 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45926500 1917.7569 10328.6655 6839.4844 95.9400 -81977.3222 890.8087 0.0000 0.0000 24542.9009 -37361.7657 311.8944 -61904.6667 -37187.4984 308.9918 -135.4255 -130.3387 348101.5930 8.3420 7.2053 PRESSURE: 45927000 -35.1007 3.94425 -125.72 3.94425 -404.792 -208.866 -125.72 -208.866 192.216 GPRESSURE: 45927000 21.1106 77.3654 -172.102 157.555 -216.776 -98.8858 -15.1783 -317.702 34.8988 PRESSAVG: 45927000 19.826 51.0473 -41.6799 51.0473 -7.79939 -21.6654 -41.6799 -21.6654 10.0929 GPRESSAVG: 45927000 19.128 52.3518 -39.7698 50.8392 -6.36609 -22.9429 -42.8337 -21.558 10.4301 TIMING: 45927000 CPU: 70098.1, 0.00970943/step Wall: 70098.1, 0.00970943/step, 10.9851 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45927000 1954.7491 10413.5861 6944.9277 73.5250 -81120.0614 444.1056 0.0000 0.0000 24381.0794 -36908.0885 309.8379 -61289.1679 -36735.2145 309.3247 -82.5587 -53.5890 350791.4250 7.3732 7.7307 LDB: ============= START OF LOAD BALANCING ============== 70103.2 LDB: ============== END OF LOAD BALANCING =============== 70103.2 LDB: =============== DONE WITH MIGRATION ================ 70103.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70103.6 LDB: Largest compute 95 load 0.044774 is 13.6% of average load 0.330276 LDB: Average compute 0.012464 is 3.8% of average load 0.330276 LDB: TIME 70103.6 LOAD: AVG 0.330276 MAX 0.354045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70103.6 LOAD: AVG 0.330276 MAX 0.354045 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70103.6 LOAD: AVG 0.330276 MAX 0.349636 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70103.6 LDB: =============== DONE WITH MIGRATION ================ 70103.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45927500 -554.1 -127.164 -129.354 -127.164 -555.649 -247.686 -129.354 -247.686 -188.555 GPRESSURE: 45927500 -484.864 -0.96416 -196.19 65.8326 -377.846 -311.581 -131.773 8.9486 -301.978 PRESSAVG: 45927500 -30.1425 -46.036 16.6043 -46.036 46.8814 -26.6575 16.6043 -26.6575 14.0953 GPRESSAVG: 45927500 -30.9979 -45.1378 15.9676 -46.4383 46.7322 -27.596 14.078 -26.184 13.1364 TIMING: 45927500 CPU: 70103, 0.00968454/step Wall: 70103, 0.00968454/step, 10.9556 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45927500 1908.6204 10354.5944 6896.5220 95.7942 -81319.7242 580.4742 0.0000 0.0000 24385.1210 -37098.5979 309.8893 -61483.7189 -36921.6109 310.2498 -432.7679 -388.2294 349789.7035 10.2781 9.6236 PRESSURE: 45928000 78.8928 83.5545 -286.9 83.5545 619.521 12.1655 -286.9 12.1655 281.964 GPRESSURE: 45928000 189.309 171.776 -393.487 64.1374 701.495 14.9513 -181.19 121.174 114.169 PRESSAVG: 45928000 -38.4955 5.85474 -14.1844 5.85474 57.1557 -65.3338 -14.1844 -65.3338 -28.0738 GPRESSAVG: 45928000 -39.836 6.25038 -14.6472 5.72464 55.3123 -65.473 -13.9035 -64.9247 -26.5546 TIMING: 45928000 CPU: 70107.8, 0.0097278/step Wall: 70107.8, 0.0097278/step, 11.0032 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45928000 1898.2600 10409.2942 6955.8611 89.8453 -81246.1703 551.1197 0.0000 0.0000 24390.7008 -36951.0891 309.9602 -61341.7899 -36780.1583 310.0424 326.7925 334.9910 348789.7602 -3.1379 -3.6928 PRESSURE: 45928500 14.4259 6.70309 -134.811 6.70309 -20.0853 -31.5779 -134.811 -31.5779 50.4525 GPRESSURE: 45928500 37.5918 -75.2926 -271.637 -78.4025 105.256 -23.5431 -123.642 -5.81389 36.7437 PRESSAVG: 45928500 -76.9861 16.9092 -17.8702 16.9092 50.4061 -69.6291 -17.8702 -69.6291 8.60677 GPRESSAVG: 45928500 -77.3496 16.4357 -16.7283 17.3512 52.6674 -70.247 -19.4304 -69.3416 7.88387 TIMING: 45928500 CPU: 70112.7, 0.0097725/step Wall: 70112.7, 0.0097725/step, 11.0524 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45928500 1906.6137 10444.5779 6940.4889 103.7809 -81440.8004 622.3521 0.0000 0.0000 24543.4402 -36879.5466 311.9012 -61422.9869 -36698.1539 311.1052 14.9310 59.8639 348530.3368 -5.9911 -5.5994 LDB: ============= START OF LOAD BALANCING ============== 70118.8 LDB: ============== END OF LOAD BALANCING =============== 70118.8 LDB: =============== DONE WITH MIGRATION ================ 70118.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70119.2 LDB: Largest compute 130 load 0.043521 is 13.2% of average load 0.329810 LDB: Average compute 0.012497 is 3.8% of average load 0.329810 LDB: TIME 70119.2 LOAD: AVG 0.32981 MAX 0.351841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70119.2 LOAD: AVG 0.32981 MAX 0.351841 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70119.2 LOAD: AVG 0.32981 MAX 0.349367 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70119.2 LDB: =============== DONE WITH MIGRATION ================ 70119.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45929000 127.76 -69.9077 83.4984 -69.9077 -417.964 -410.966 83.4984 -410.966 -231.488 GPRESSURE: 45929000 68.9755 -165.327 17.4179 -67.174 -393.36 -427.89 116.436 -97.6148 -147.953 PRESSAVG: 45929000 -35.7886 -72.4859 -57.5306 -72.4859 -23.962 -2.79749 -57.5306 -2.79749 15.3278 GPRESSAVG: 45929000 -36.3298 -73.7028 -58.7024 -71.243 -25.113 -2.2653 -58.1857 -3.68216 16.1015 TIMING: 45929000 CPU: 70117.6, 0.00976735/step Wall: 70117.6, 0.00976736/step, 11.0453 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45929000 1927.0012 10402.9843 6941.0304 83.2974 -81342.3635 477.4375 0.0000 0.0000 24235.4575 -37275.1551 307.9873 -61510.6126 -37093.1302 309.9238 -173.8975 -157.4458 349823.7201 -14.8076 -15.1138 PRESSURE: 45929500 -251.045 -50.6356 165.416 -50.6356 -208.433 -26.8612 165.416 -26.8612 273.336 GPRESSURE: 45929500 -256.172 125.069 57.9795 3.81816 -98.6767 87.1644 92.0995 -122.65 231.491 PRESSAVG: 45929500 -1.12655 -48.0323 58.2003 -48.0323 -53.4598 -9.94563 58.2003 -9.94563 -34.4853 GPRESSAVG: 45929500 -2.52008 -47.2341 58.5971 -46.3967 -53.3662 -9.98398 56.6574 -10.4611 -35.3317 TIMING: 45929500 CPU: 70122.5, 0.00976647/step Wall: 70122.5, 0.00976647/step, 11.0429 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45929500 1910.8517 10497.9907 6925.0183 86.4457 -81195.9483 320.1949 0.0000 0.0000 24406.4025 -37049.0445 310.1597 -61455.4469 -36864.9731 309.6316 -62.0472 -41.1195 349048.2427 -29.6905 -30.4060 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 454.039 -129.765 -113.362 -129.765 -663.217 101.704 -113.362 101.704 -364.506 GPRESSURE: 45930000 324.864 -253.769 -236.952 -143.034 -510.271 276.12 146.589 8.17943 -395.45 PRESSAVG: 45930000 20.6757 -0.0529765 9.41579 -0.0529765 -26.38 -17.1096 9.41579 -17.1096 -6.38402 GPRESSAVG: 45930000 20.7388 0.0724137 9.26159 0.838055 -26.3017 -18.0598 7.40041 -17.922 -5.95632 TIMING: 45930000 CPU: 70127.4, 0.00979727/step Wall: 70127.4, 0.00979727/step, 11.0764 hours remaining, 3951.605469 MB of memory 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 1914.6602 10440.9991 6929.0697 96.0337 -81365.3418 484.4215 0.0000 0.0000 24219.2201 -37280.9375 307.7810 -61500.1576 -37109.5925 309.1050 -191.2280 -193.6194 349491.7585 -4.0294 -3.8397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45930000 PRESSURE: 45930500 858.672 -62.0199 78.4966 -62.0199 75.3671 77.9985 78.4966 77.9985 -121.429 GPRESSURE: 45930500 800.037 -44.7546 240.846 65.7602 116.73 28.013 46.0808 -48.9058 -68.1516 PRESSAVG: 45930500 52.3364 25.439 21.2698 25.439 -54.5412 36.2855 21.2698 36.2855 -1.7929 GPRESSAVG: 45930500 51.0848 26.1608 21.7732 25.1131 -53.5296 33.5616 22.822 37.2308 -2.22179 TIMING: 45930500 CPU: 70132.3, 0.00982563/step Wall: 70132.3, 0.00982563/step, 11.1071 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45930500 1910.6875 10449.0718 6919.7589 70.4175 -81439.8351 656.0583 0.0000 0.0000 24449.2215 -36984.6197 310.7039 -61433.8412 -36816.8073 309.2702 270.8701 282.8719 348632.5195 -1.3326 -1.5555 LDB: ============= START OF LOAD BALANCING ============== 70134.5 LDB: ============== END OF LOAD BALANCING =============== 70134.5 LDB: =============== DONE WITH MIGRATION ================ 70134.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70134.9 LDB: Largest compute 2755 load 0.043529 is 13.2% of average load 0.328949 LDB: Average compute 0.012494 is 3.8% of average load 0.328949 LDB: TIME 70134.9 LOAD: AVG 0.328949 MAX 0.356117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70134.9 LOAD: AVG 0.328949 MAX 0.356117 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70134.9 LOAD: AVG 0.328949 MAX 0.348235 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70134.9 LDB: =============== DONE WITH MIGRATION ================ 70134.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45931000 185.011 23.2219 -229.611 23.2219 132.804 0.795047 -229.611 0.795047 -69.8678 GPRESSURE: 45931000 143.192 111.042 -347.997 -215.483 125.762 -155.546 83.3211 65.3441 24.4524 PRESSAVG: 45931000 15.1533 -46.7125 -8.13796 -46.7125 -51.8812 -6.86311 -8.13796 -6.86311 -0.260118 GPRESSAVG: 45931000 17.2793 -45.911 -9.56781 -46.5558 -51.8595 -6.35197 -7.47204 -7.45517 -0.543108 TIMING: 45931000 CPU: 70137.2, 0.00979962/step Wall: 70137.2, 0.00979962/step, 11.0763 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45931000 1853.7661 10369.5224 6912.6358 96.6998 -81369.9795 452.0527 0.0000 0.0000 24550.0248 -37135.2779 311.9849 -61685.3027 -36957.8565 311.5367 82.6490 97.8021 350083.6767 -12.3293 -11.7078 PRESSURE: 45931500 240.955 -3.85029 19.9902 -3.85029 -222.203 143.886 19.9902 143.886 42.2895 GPRESSURE: 45931500 113.045 -116.519 34.8552 28.7544 -99.1982 235.411 13.0496 126.396 160.164 PRESSAVG: 45931500 35.9829 28.9086 -45.1327 28.9086 -59.7294 13.8426 -45.1327 13.8426 -14.1998 GPRESSAVG: 45931500 35.0929 29.3329 -43.6161 28.8445 -60.754 15.1891 -47.1413 11.1085 -12.2407 TIMING: 45931500 CPU: 70142.1, 0.00984536/step Wall: 70142.1, 0.00984536/step, 11.1266 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45931500 1949.1304 10457.6491 6890.2468 98.8189 -81440.7196 683.7297 0.0000 0.0000 24391.2771 -36969.8676 309.9675 -61361.1447 -36805.7904 311.0536 20.3473 58.0036 350789.0151 -12.6488 -12.6339 PRESSURE: 45932000 -184.709 248.445 290.598 248.445 196.597 128.637 290.598 128.637 -699.743 GPRESSURE: 45932000 -96.9922 206.72 410.787 296.518 56.2181 92.5933 71.7202 -139.385 -617.877 PRESSAVG: 45932000 49.6613 1.43265 42.4872 1.43265 -49.0384 -5.46358 42.4872 -5.46358 0.476719 GPRESSAVG: 45932000 50.842 -0.118603 44.0108 0.246571 -51.1191 -5.82383 41.8402 -2.7418 1.16368 TIMING: 45932000 CPU: 70147, 0.00972364/step Wall: 70147, 0.00972364/step, 10.9877 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45932000 1981.2263 10474.5256 6920.6059 89.3448 -81460.0231 583.9743 0.0000 0.0000 24454.8437 -36955.5023 310.7753 -61410.3461 -36768.7071 311.3772 -229.2852 -219.5504 348826.5413 0.3665 0.2955 LDB: ============= START OF LOAD BALANCING ============== 70150.1 LDB: ============== END OF LOAD BALANCING =============== 70150.1 LDB: =============== DONE WITH MIGRATION ================ 70150.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70150.5 LDB: Largest compute 95 load 0.043649 is 13.2% of average load 0.330018 LDB: Average compute 0.012486 is 3.8% of average load 0.330018 LDB: TIME 70150.5 LOAD: AVG 0.330018 MAX 0.353729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70150.5 LOAD: AVG 0.330018 MAX 0.353729 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70150.5 LOAD: AVG 0.330018 MAX 0.348474 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70150.5 LDB: =============== DONE WITH MIGRATION ================ 70150.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45932500 187.546 -435.624 110.13 -435.624 493.183 -200.713 110.13 -200.713 -187.988 GPRESSURE: 45932500 196.625 -459.538 142.422 -208.515 581.484 -49.0322 282.229 -75.9953 -210.177 PRESSAVG: 45932500 -17.7839 2.99492 27.5198 2.99492 -33.6372 -2.49329 27.5198 -2.49329 -14.5158 GPRESSAVG: 45932500 -17.4136 7.00216 28.5743 4.21832 -31.9428 -2.13011 30.5838 -1.89155 -12.5192 TIMING: 45932500 CPU: 70151.9, 0.00977396/step Wall: 70151.9, 0.00977396/step, 11.0432 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45932500 1846.2986 10462.2793 6949.6731 88.3161 -81082.8834 531.2582 0.0000 0.0000 24508.3190 -36696.7390 311.4549 -61205.0580 -36511.5487 310.3142 164.2468 189.3106 350398.2390 -21.9790 -20.6252 PRESSURE: 45933000 241.019 381.641 519.753 381.641 -31.3245 6.86358 519.753 6.86358 273.174 GPRESSURE: 45933000 355.951 191.084 485.491 468.642 16.4682 -60.9992 479.76 75.2808 213.453 PRESSAVG: 45933000 41.6846 10.1693 27.4365 10.1693 -38.7508 -22.8758 27.4365 -22.8758 15.1756 GPRESSAVG: 45933000 42.6064 9.44225 26.4103 10.7589 -38.1259 -23.3483 24.9372 -20.9052 16.0831 TIMING: 45933000 CPU: 70156.8, 0.00976532/step Wall: 70156.8, 0.00976532/step, 11.0321 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45933000 1900.4146 10372.6221 6907.5893 86.3613 -81242.3119 591.8437 0.0000 0.0000 24461.1994 -36922.2814 310.8561 -61383.4808 -36746.8115 310.8363 160.9561 195.2906 350462.5792 6.0365 6.8545 PRESSURE: 45933500 201.991 -135.72 -56.2109 -135.72 387.109 64.2435 -56.2109 64.2435 405.813 GPRESSURE: 45933500 195.719 -3.60785 -128.3 -202.349 305.086 150.218 143.694 209.922 535.979 PRESSAVG: 45933500 -22.791 -7.46444 -24.2267 -7.46444 20.5167 -13.4855 -24.2267 -13.4855 -12.4282 GPRESSAVG: 45933500 -26.0692 -5.44665 -22.9841 -6.84102 20.3859 -14.7508 -23.925 -15.4418 -11.7381 TIMING: 45933500 CPU: 70161.6, 0.0097445/step Wall: 70161.6, 0.0097445/step, 11.0072 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45933500 1861.0422 10475.9021 6880.5393 97.3986 -81462.9333 773.5845 0.0000 0.0000 24353.7127 -37020.7539 309.4902 -61374.4666 -36847.0529 310.4398 331.6377 345.5944 349962.0457 -4.9008 -5.8071 LDB: ============= START OF LOAD BALANCING ============== 70165.8 LDB: ============== END OF LOAD BALANCING =============== 70165.8 LDB: =============== DONE WITH MIGRATION ================ 70165.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70166.2 LDB: Largest compute 130 load 0.042488 is 12.9% of average load 0.329297 LDB: Average compute 0.012454 is 3.8% of average load 0.329297 LDB: TIME 70166.2 LOAD: AVG 0.329297 MAX 0.359759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70166.2 LOAD: AVG 0.329297 MAX 0.359759 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70166.2 LOAD: AVG 0.329297 MAX 0.34868 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70166.2 LDB: =============== DONE WITH MIGRATION ================ 70166.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45934000 -89.7814 -111.881 132.511 -111.881 -199.32 -217.544 132.511 -217.544 -169.25 GPRESSURE: 45934000 -65.0335 11.2039 242.085 -78.3922 -111.073 -20.2622 304.218 -241.428 -230.206 PRESSAVG: 45934000 -55.0213 33.8588 -1.92389 33.8588 59.1557 45.0027 -1.92389 45.0027 -5.40857 GPRESSAVG: 45934000 -55.8312 34.4181 -2.72893 33.653 58.4147 44.3541 -1.18404 45.5476 -5.82376 TIMING: 45934000 CPU: 70166.5, 0.0097946/step Wall: 70166.5, 0.0097946/step, 11.0625 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45934000 1902.4511 10503.0139 6854.3190 88.6771 -81622.6429 515.9879 0.0000 0.0000 24574.7718 -37183.4222 312.2994 -61758.1940 -37008.2572 309.8223 -152.7840 -135.4374 349890.9534 -0.4247 -1.0801 PRESSURE: 45934500 158.942 -31.1944 267.123 -31.1944 184.375 53.3636 267.123 53.3636 -339.236 GPRESSURE: 45934500 241.412 -34.4818 136.949 40.0514 86.6379 120.922 479.577 -10.3028 -260.647 PRESSAVG: 45934500 -62.5443 -74.0565 49.2671 -74.0565 10.4176 -54.46 49.2671 -54.46 16.2881 GPRESSAVG: 45934500 -61.8134 -74.9198 50.1017 -74.573 11.621 -54.6129 48.3325 -53.8851 13.8109 TIMING: 45934500 CPU: 70171.4, 0.00974341/step Wall: 70171.4, 0.00974341/step, 11.0033 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45934500 1864.4813 10422.2158 6868.8175 97.3386 -81246.1466 522.0910 0.0000 0.0000 24309.8612 -37161.3413 308.9329 -61471.2025 -36986.3112 310.0676 1.3602 22.4677 350399.7723 -11.9462 -12.1272 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 -316.485 -10.5311 -347.469 -10.5311 164.403 279.29 -347.469 279.29 976.261 GPRESSURE: 45935000 -292.364 42.3733 -189.202 -63.2386 239.452 171.404 -185.282 372.074 917.891 PRESSAVG: 45935000 40.9964 -30.3206 -10.5935 -30.3206 -11.9771 -27.8509 -10.5935 -27.8509 -9.67704 GPRESSAVG: 45935000 41.1505 -29.754 -11.744 -30.5842 -11.5387 -27.3615 -9.19834 -27.0247 -9.16711 TIMING: 45935000 CPU: 70176.2, 0.00969718/step Wall: 70176.2, 0.00969718/step, 10.9497 hours remaining, 3951.605469 MB of memory 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 1866.2525 10375.0428 6834.4043 90.3136 -81396.0851 618.1957 0.0000 0.0000 24375.2683 -37236.6078 309.7641 -61611.8761 -37053.3068 310.3400 274.7261 288.3265 348357.2608 6.4474 6.8149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45935000 LDB: ============= START OF LOAD BALANCING ============== 70181.3 LDB: ============== END OF LOAD BALANCING =============== 70181.3 LDB: =============== DONE WITH MIGRATION ================ 70181.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70181.7 LDB: Largest compute 95 load 0.048522 is 14.7% of average load 0.329448 LDB: Average compute 0.012469 is 3.8% of average load 0.329448 LDB: TIME 70181.7 LOAD: AVG 0.329448 MAX 0.351927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70181.7 LOAD: AVG 0.329448 MAX 0.351927 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70181.7 LOAD: AVG 0.329448 MAX 0.348966 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70181.7 LDB: =============== DONE WITH MIGRATION ================ 70181.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45935500 287.306 -54.9929 4.53671 -54.9929 -190.528 -95.2718 4.53671 -95.2718 80.8464 GPRESSURE: 45935500 220.832 -142.973 134.78 -90.027 -7.22431 -200.798 -125.383 -182.805 29.7518 PRESSAVG: 45935500 11.1406 -32.8872 -36.1705 -32.8872 23.5258 21.5253 -36.1705 21.5253 -6.19395 GPRESSAVG: 45935500 10.8588 -31.6285 -36.0545 -32.2362 23.0386 21.516 -34.2549 19.2077 -6.51186 TIMING: 45935500 CPU: 70181.1, 0.0097264/step Wall: 70181.1, 0.0097264/step, 10.9814 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45935500 1936.6588 10529.0862 6893.7174 98.8817 -81115.2463 396.1687 0.0000 0.0000 24242.9726 -37017.7609 308.0829 -61260.7335 -36838.8494 309.5569 59.2083 81.1200 349439.2913 9.4908 9.1285 PRESSURE: 45936000 -80.9008 -328.813 -6.05874 -328.813 -207.399 -231.753 -6.05874 -231.753 -223.717 GPRESSURE: 45936000 -33.5888 -309.263 -12.8352 -167.906 -238.807 -73.706 115.585 -351.41 -200.348 PRESSAVG: 45936000 70.2441 -0.45989 -22.3727 -0.45989 -4.76322 -22.663 -22.3727 -22.663 7.8154 GPRESSAVG: 45936000 71.2575 -1.10099 -22.7933 -0.717852 -4.2211 -21.4047 -21.2888 -23.2926 6.43622 TIMING: 45936000 CPU: 70186, 0.00972449/step Wall: 70186, 0.00972449/step, 10.9779 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45936000 1934.5509 10450.9456 6866.7583 83.6356 -80883.3344 382.3389 0.0000 0.0000 24803.6923 -36361.4129 315.2085 -61165.1052 -36171.3103 312.2173 -170.6722 -157.5814 350670.9478 24.4321 24.4909 PRESSURE: 45936500 -324.218 -193.252 46.2177 -193.252 148.829 91.5121 46.2177 91.5121 363.641 GPRESSURE: 45936500 -299.382 -174.113 -35.2446 -183.243 212.587 115.151 -42.8196 -50.5782 377.54 PRESSAVG: 45936500 16.376 4.06664 -32.3663 4.06664 40.7931 -26.1128 -32.3663 -26.1128 19.5619 GPRESSAVG: 45936500 16.0315 5.76396 -32.2045 3.69784 41.8517 -25.0363 -32.3361 -25.2539 20.6297 TIMING: 45936500 CPU: 70190.8, 0.0097191/step Wall: 70190.8, 0.0097191/step, 10.9704 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45936500 1891.1535 10444.9982 6801.3905 97.0684 -81176.4574 569.8090 0.0000 0.0000 24442.0653 -36929.9724 310.6129 -61372.0377 -36744.5200 312.1550 62.7508 96.9149 350405.1392 25.5770 26.1710 LDB: ============= START OF LOAD BALANCING ============== 70196.9 LDB: ============== END OF LOAD BALANCING =============== 70196.9 LDB: =============== DONE WITH MIGRATION ================ 70196.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70197.3 LDB: Largest compute 2515 load 0.042794 is 13.0% of average load 0.328950 LDB: Average compute 0.012429 is 3.8% of average load 0.328950 LDB: TIME 70197.3 LOAD: AVG 0.32895 MAX 0.357179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70197.3 LOAD: AVG 0.32895 MAX 0.357179 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70197.3 LOAD: AVG 0.32895 MAX 0.348531 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70197.3 LDB: =============== DONE WITH MIGRATION ================ 70197.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45937000 27.1011 63.2985 -251.642 63.2985 339.321 458.126 -251.642 458.126 84.0738 GPRESSURE: 45937000 133.095 98.783 -144.936 3.29185 437.357 318.015 -301.162 191.644 -25.6663 PRESSAVG: 45937000 -7.5071 15.7159 62.1175 15.7159 21.471 32.361 62.1175 32.361 21.1115 GPRESSAVG: 45937000 -6.33478 16.8426 60.5262 15.6678 22.1017 32.939 64.0646 30.6894 19.3153 TIMING: 45937000 CPU: 70195.7, 0.00975018/step Wall: 70195.7, 0.00975018/step, 11.0042 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45937000 1893.2927 10376.5384 6885.2859 84.6963 -81439.8391 764.4787 0.0000 0.0000 24300.5051 -37135.0421 308.8140 -61435.5472 -36961.6220 309.7255 150.1654 181.5952 349695.1338 11.6918 11.6941 PRESSURE: 45937500 -159.869 -240.428 -79.1297 -240.428 -228.187 190.938 -79.1297 190.938 -101.925 GPRESSURE: 45937500 -85.9341 13.3054 51.808 -316.352 -256.101 196.918 9.90388 229.073 -83.4404 PRESSAVG: 45937500 13.2703 -18.2592 5.98298 -18.2592 5.17987 4.68617 5.98298 4.68617 -3.41245 GPRESSAVG: 45937500 13.6788 -18.3004 6.98197 -17.7867 5.13462 5.88906 7.18361 4.30874 -4.4614 TIMING: 45937500 CPU: 70200.6, 0.00972616/step Wall: 70200.6, 0.00972616/step, 10.9757 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45937500 1924.8639 10537.6770 6906.2473 85.9607 -81243.7872 477.7735 0.0000 0.0000 24224.5574 -37086.7074 307.8488 -61311.2649 -36917.8690 309.7964 -163.3270 -141.8253 349391.1395 5.0126 4.7840 PRESSURE: 45938000 -650.696 130.227 -43.4848 130.227 -173.583 58.4906 -43.4848 58.4906 51.5309 GPRESSURE: 45938000 -657.928 202.79 -127.558 35.9358 34.2378 -2.22191 -327.927 60.19 -113.761 PRESSAVG: 45938000 1.51699 -23.7669 1.12161 -23.7669 9.70121 14.4564 1.12161 14.4564 6.5754 GPRESSAVG: 45938000 0.771055 -24.9485 0.227721 -20.7118 9.42439 13.475 -0.165811 14.2849 6.1127 TIMING: 45938000 CPU: 70205.4, 0.00971133/step Wall: 70205.4, 0.00971133/step, 10.9576 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45938000 1890.6556 10406.0743 6914.3695 87.3666 -81386.9280 442.4491 0.0000 0.0000 24673.5995 -36972.4133 313.5553 -61646.0128 -36797.6776 310.7114 -257.5828 -245.8170 350563.7994 5.9312 5.4360 PRESSURE: 45938500 -128.513 105.877 -143.068 105.877 -472.482 -33.9885 -143.068 -33.9885 -73.9961 GPRESSURE: 45938500 -351.397 -84.0216 4.84646 233.222 -278.118 -7.59146 -109.278 13.3946 38.8306 PRESSAVG: 45938500 32.0274 41.1584 -42.5551 41.1584 -76.1345 -45.9325 -42.5551 -45.9325 -17.351 GPRESSAVG: 45938500 32.8433 43.0096 -41.8244 43.0269 -74.4514 -46.8424 -41.8557 -43.9828 -19.362 TIMING: 45938500 CPU: 70210.3, 0.00970231/step Wall: 70210.3, 0.00970231/step, 10.9461 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45938500 1875.7425 10460.9155 6893.4043 86.1927 -81568.9606 645.5640 0.0000 0.0000 24423.1424 -37183.9992 310.3725 -61607.1416 -36999.0692 309.1709 -224.9969 -196.8948 350828.8706 -20.4860 -20.3234 LDB: ============= START OF LOAD BALANCING ============== 70212.5 LDB: ============== END OF LOAD BALANCING =============== 70212.5 LDB: =============== DONE WITH MIGRATION ================ 70212.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70212.8 LDB: Largest compute 2514 load 0.042343 is 12.9% of average load 0.329238 LDB: Average compute 0.012451 is 3.8% of average load 0.329238 LDB: TIME 70212.9 LOAD: AVG 0.329238 MAX 0.355733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70212.9 LOAD: AVG 0.329238 MAX 0.355733 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70212.9 LOAD: AVG 0.329238 MAX 0.347948 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70212.9 LDB: =============== DONE WITH MIGRATION ================ 70212.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45939000 -373.85 347.255 250.655 347.255 -235.269 239.538 250.655 239.538 78.8049 GPRESSURE: 45939000 -261.035 276.546 170.636 426.233 -293.423 300.976 51.004 295.67 0.0303023 PRESSAVG: 45939000 -6.85922 4.33311 14.3023 4.33311 27.339 27.4505 14.3023 27.4505 16.2814 GPRESSAVG: 45939000 -7.87334 5.24464 12.7303 5.90917 26.4449 26.0799 14.4054 26.5091 16.6672 TIMING: 45939000 CPU: 70215.1, 0.00969007/step Wall: 70215.1, 0.00969007/step, 10.9309 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45939000 1921.7130 10358.3029 6851.3945 96.8592 -81364.7680 566.1307 0.0000 0.0000 24327.6345 -37242.7332 309.1587 -61570.3676 -37065.5704 309.7051 -176.7715 -184.8091 350784.0199 12.2537 11.7463 PRESSURE: 45939500 -326.38 149.567 92.0336 149.567 -427.446 222.212 92.0336 222.212 382.633 GPRESSURE: 45939500 -378.313 96.3753 79.2283 74.6727 -280.446 74.4345 225.128 137.917 349.714 PRESSAVG: 45939500 -80.4009 78.3021 8.65104 78.3021 -3.93326 20.3377 8.65104 20.3377 -0.267569 GPRESSAVG: 45939500 -78.1748 81.3407 7.82306 77.0465 -4.74044 19.5557 10.3973 21.4539 -2.77118 TIMING: 45939500 CPU: 70220, 0.00968318/step Wall: 70220, 0.00968317/step, 10.9218 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45939500 1897.3483 10373.0483 6948.9199 99.3664 -81385.4184 675.2305 0.0000 0.0000 24334.3030 -37057.2020 309.2435 -61391.5050 -36877.8972 309.6788 -123.7308 -103.0150 351007.1171 -28.2006 -28.5622 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 -272.181 137.333 -121.504 137.333 362.068 -142.321 -121.504 -142.321 -207.969 GPRESSURE: 45940000 -216.224 -38.0141 -293.614 142.527 427.842 -91.4506 -92.136 -164.446 -250.456 PRESSAVG: 45940000 1.7569 41.5126 15.7268 41.5126 -26.7488 2.97281 15.7268 2.97281 22.5403 GPRESSAVG: 45940000 0.128421 42.051 15.4248 43.7397 -25.5747 1.73588 14.9011 3.44336 23.822 TIMING: 45940000 CPU: 70224.8, 0.00974521/step Wall: 70224.8, 0.00974521/step, 10.9904 hours remaining, 3951.605469 MB of memory 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 1957.9030 10542.5057 6927.8743 98.4374 -81407.9154 605.0351 0.0000 0.0000 24615.0177 -36661.1422 312.8108 -61276.1599 -36480.6478 310.2148 -39.3608 -12.9461 350215.0116 -0.8172 -0.5414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45940000 LDB: ============= START OF LOAD BALANCING ============== 70228 LDB: ============== END OF LOAD BALANCING =============== 70228 LDB: =============== DONE WITH MIGRATION ================ 70228 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70228.4 LDB: Largest compute 95 load 0.044092 is 13.4% of average load 0.329311 LDB: Average compute 0.012443 is 3.8% of average load 0.329311 LDB: TIME 70228.4 LOAD: AVG 0.329311 MAX 0.355249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70228.4 LOAD: AVG 0.329311 MAX 0.355249 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70228.4 LOAD: AVG 0.329311 MAX 0.347907 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70228.4 LDB: =============== DONE WITH MIGRATION ================ 70228.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45940500 -171.974 79.0814 75.7099 79.0814 -61.3621 -59.2706 75.7099 -59.2706 194.813 GPRESSURE: 45940500 -314.545 66.4326 80.4007 31.8745 120.305 42.3549 39.349 104.287 234.811 PRESSAVG: 45940500 86.7482 35.4803 -29.8585 35.4803 -3.36356 11.9905 -29.8585 11.9905 32.4205 GPRESSAVG: 45940500 88.7327 35.1601 -28.5527 33.6555 -5.7919 13.1758 -30.8014 14.1201 32.5346 TIMING: 45940500 CPU: 70229.7, 0.009762/step Wall: 70229.7, 0.009762/step, 11.008 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45940500 1886.4740 10516.4351 6886.8759 104.9136 -81413.7188 588.7122 0.0000 0.0000 24553.1476 -36877.1604 312.0246 -61430.3080 -36701.0058 312.4179 -12.8411 13.5235 350181.9855 38.6017 38.4918 PRESSURE: 45941000 -284.794 -261.545 67.018 -261.545 -584.561 -208.623 67.018 -208.623 -605.77 GPRESSURE: 45941000 -293.612 -185.556 91.0977 -188.592 -518.419 -251.273 -28.7623 34.0861 -634.624 PRESSAVG: 45941000 -19.6462 14.3514 6.45087 14.3514 40.3236 -33.6062 6.45087 -33.6062 5.7365 GPRESSAVG: 45941000 -21.1317 13.6314 6.85648 15.3967 39.3873 -35.0492 6.08377 -33.4817 5.34245 TIMING: 45941000 CPU: 70234.6, 0.00977878/step Wall: 70234.6, 0.00977878/step, 11.0256 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45941000 2011.2609 10483.3056 6889.7415 98.2823 -81403.4131 510.9493 0.0000 0.0000 24418.1025 -36991.7710 310.3084 -61409.8735 -36811.9164 311.3592 -491.7083 -482.2181 350111.8343 8.8046 7.8660 PRESSURE: 45941500 340.842 -72.885 89.6504 -72.885 740.146 271.024 89.6504 271.024 -71.4014 GPRESSURE: 45941500 315.845 -176.395 88.1564 -175.899 705.942 214.165 -69.8528 223.327 21.8912 PRESSAVG: 45941500 -4.29353 24.9025 -4.41464 24.9025 30.9709 29.6197 -4.41464 29.6197 8.44592 GPRESSAVG: 45941500 -5.60475 24.583 -4.16839 22.8989 32.4172 29.43 -4.79131 30.9007 9.06147 TIMING: 45941500 CPU: 70239.5, 0.00974081/step Wall: 70239.5, 0.00974081/step, 10.9814 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45941500 1909.7387 10543.9258 6874.8301 89.3235 -81476.3773 636.9772 0.0000 0.0000 24222.1282 -37199.4540 307.8180 -61421.5822 -37026.0332 310.7361 336.5287 347.8927 349032.1024 11.7078 11.9580 LDB: ============= START OF LOAD BALANCING ============== 70243.6 LDB: ============== END OF LOAD BALANCING =============== 70243.6 LDB: =============== DONE WITH MIGRATION ================ 70243.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70244 LDB: Largest compute 95 load 0.043256 is 13.1% of average load 0.331414 LDB: Average compute 0.012484 is 3.8% of average load 0.331414 LDB: TIME 70244 LOAD: AVG 0.331414 MAX 0.356569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70244 LOAD: AVG 0.331414 MAX 0.356569 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70244 LOAD: AVG 0.331414 MAX 0.350687 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70244 LDB: =============== DONE WITH MIGRATION ================ 70244 Info: useSync: 1 useProxySync: 0 PRESSURE: 45942000 150.262 43.1627 61.7307 43.1627 100.887 -119.722 61.7307 -119.722 136.966 GPRESSURE: 45942000 269.381 5.01374 87.8512 165.58 161.788 74.0527 122.188 -124.776 32.5654 PRESSAVG: 45942000 2.70957 56.0627 -42.6306 56.0627 -19.2732 12.0289 -42.6306 12.0289 -19.6302 GPRESSAVG: 45942000 4.12156 57.0888 -42.2404 56.5677 -17.9266 11.8706 -42.3375 12.7518 -20.853 TIMING: 45942000 CPU: 70244.4, 0.00980167/step Wall: 70244.4, 0.00980167/step, 11.0487 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45942000 1917.4274 10379.2081 6890.0099 93.2239 -81588.3702 707.8522 0.0000 0.0000 24168.6581 -37431.9906 307.1385 -61600.6487 -37256.6354 308.7969 129.3715 154.5781 350414.2838 -12.0646 -11.5527 PRESSURE: 45942500 -121.147 -258.947 200.652 -258.947 133.617 -170.219 200.652 -170.219 -140.84 GPRESSURE: 45942500 -89.4945 -397.935 230.283 -316.186 148.098 -28.8234 300.314 -187.823 -159.19 PRESSAVG: 45942500 41.5556 43.9969 -58.4749 43.9969 33.364 14.0784 -58.4749 14.0784 -13.6941 GPRESSAVG: 45942500 42.3715 43.2125 -56.3379 45.4933 34.5125 15.1886 -58.0638 13.5369 -13.2033 TIMING: 45942500 CPU: 70249.2, 0.0097338/step Wall: 70249.2, 0.0097338/step, 10.9708 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45942500 1898.7108 10267.0631 6943.1810 87.4216 -81728.6089 844.8273 0.0000 0.0000 24222.1690 -37465.2361 307.8185 -61687.4051 -37296.7002 308.5278 -42.7900 -33.5286 350193.2688 20.4085 21.2269 PRESSURE: 45943000 -36.2757 -8.66978 -253.237 -8.66978 251.323 348.214 -253.237 348.214 124.697 GPRESSURE: 45943000 47.6103 -165.886 -248.237 112.42 299.113 281.739 -216.936 244.619 93.0009 PRESSAVG: 45943000 -56.3902 -21.6178 -24.0961 -21.6178 39.6069 49.6812 -24.0961 49.6812 22.4451 GPRESSAVG: 45943000 -58.2235 -18.4387 -25.6516 -21.752 38.4741 49.2685 -23.0237 50.2836 21.2282 TIMING: 45943000 CPU: 70254.1, 0.00967854/step Wall: 70254.1, 0.00967854/step, 10.9072 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45943000 1936.4521 10396.5158 6847.5219 87.7437 -81737.0763 711.8517 0.0000 0.0000 24327.0211 -37429.9700 309.1509 -61756.9911 -37249.8403 307.7979 113.2481 146.5746 350001.4464 1.8872 0.4929 LDB: ============= START OF LOAD BALANCING ============== 70259.2 LDB: ============== END OF LOAD BALANCING =============== 70259.2 LDB: =============== DONE WITH MIGRATION ================ 70259.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70259.6 LDB: Largest compute 77 load 0.044527 is 13.4% of average load 0.331266 LDB: Average compute 0.012486 is 3.8% of average load 0.331266 LDB: TIME 70259.6 LOAD: AVG 0.331266 MAX 0.356199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70259.6 LOAD: AVG 0.331266 MAX 0.356199 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70259.6 LOAD: AVG 0.331266 MAX 0.350959 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70259.6 LDB: =============== DONE WITH MIGRATION ================ 70259.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45943500 97.1927 -155.618 109.689 -155.618 -126.146 -176.547 109.689 -176.547 20.2567 GPRESSURE: 45943500 77.6481 20.9045 181.384 -8.66498 -200.634 -210.504 -77.9015 -309.251 156.404 PRESSAVG: 45943500 -40.7729 -6.47098 -47.2798 -6.47098 19.1701 6.12443 -47.2798 6.12443 1.55975 GPRESSAVG: 45943500 -42.4378 -7.46698 -47.0626 -4.51466 19.7425 6.61744 -46.6079 5.63245 1.58405 TIMING: 45943500 CPU: 70258.9, 0.00971409/step Wall: 70258.9, 0.00971409/step, 10.9459 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45943500 1954.3572 10544.8340 6858.7153 95.2337 -81319.2465 565.6768 0.0000 0.0000 24088.5129 -37211.9166 306.1200 -61300.4295 -37040.6904 308.4617 -2.8987 11.1395 348817.5792 -6.6810 -7.0371 PRESSURE: 45944000 422.244 -309.179 -210.781 -309.179 118.312 270.81 -210.781 270.81 80.9941 GPRESSURE: 45944000 408.98 -27.4854 -138.037 -153.913 116.322 255.813 -90.2617 240.247 122.914 PRESSAVG: 45944000 -40.5216 47.8002 -48.4812 47.8002 75.1936 9.62808 -48.4812 9.62808 18.6207 GPRESSAVG: 45944000 -40.0944 48.6909 -48.0153 47.5984 74.9193 9.35074 -46.353 8.64352 15.5415 TIMING: 45944000 CPU: 70263.8, 0.00972889/step Wall: 70263.8, 0.00972889/step, 10.9612 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45944000 1891.0462 10554.0500 6926.5859 90.5955 -81570.1014 601.5492 0.0000 0.0000 24418.9587 -37087.3160 310.3193 -61506.2747 -36906.3815 309.5497 207.1834 216.0720 349464.8534 17.7642 16.7888 PRESSURE: 45944500 -496.467 27.018 33.379 27.018 -148.415 -34.478 33.379 -34.478 -485.706 GPRESSURE: 45944500 -438.199 180.774 80.62 -141.339 -180.439 -2.0288 -124.444 21.2045 -406.236 PRESSAVG: 45944500 -62.5743 -12.0453 -7.40998 -12.0453 10.9965 34.3619 -7.40998 34.3619 7.07912 GPRESSAVG: 45944500 -63.7046 -11.9513 -5.92066 -12.0461 8.85256 34.2632 -7.89951 33.795 6.56125 TIMING: 45944500 CPU: 70268.6, 0.00968604/step Wall: 70268.6, 0.00968604/step, 10.9116 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45944500 1887.8578 10453.8203 6875.2360 96.1953 -81384.5577 535.2169 0.0000 0.0000 24441.5874 -37094.6440 310.6069 -61536.2314 -36918.1095 309.6237 -376.8626 -341.6249 350764.3113 -14.8329 -16.0969 LDB: ============= START OF LOAD BALANCING ============== 70274.7 LDB: ============== END OF LOAD BALANCING =============== 70274.7 LDB: =============== DONE WITH MIGRATION ================ 70274.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70275.1 LDB: Largest compute 77 load 0.045254 is 13.7% of average load 0.329943 LDB: Average compute 0.012478 is 3.8% of average load 0.329943 LDB: TIME 70275.1 LOAD: AVG 0.329943 MAX 0.357568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70275.1 LOAD: AVG 0.329943 MAX 0.357568 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70275.1 LOAD: AVG 0.329943 MAX 0.349313 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70275.1 LDB: =============== DONE WITH MIGRATION ================ 70275.1 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 -46.3291 -364.217 31.4395 -364.217 -229.792 -16.3011 31.4395 -16.3011 -95.8769 GPRESSURE: 45945000 73.7578 -549.554 -104.22 -192.679 -304.457 34.1441 -37.8333 118.868 -105.071 PRESSAVG: 45945000 34.8214 0.138476 12.6941 0.138476 -18.1289 -20.9076 12.6941 -20.9076 -24.2661 GPRESSAVG: 45945000 36.2199 -1.98956 12.8334 0.168616 -17.0558 -21.4646 12.5722 -19.9254 -24.3895 TIMING: 45945000 CPU: 70273.5, 0.00978182/step Wall: 70273.5, 0.00978182/step, 11.0181 hours remaining, 3951.605469 MB of memory 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 1893.9091 10534.5489 6873.4078 81.8629 -81796.2280 707.6767 0.0000 0.0000 24607.0362 -37097.7864 312.7094 -61704.8226 -36919.1286 310.3936 -123.9993 -111.9232 348853.0459 -2.5245 -1.7418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45945000 PRESSURE: 45945500 221.249 -6.01421 193.124 -6.01421 110.01 98.183 193.124 98.183 397.493 GPRESSURE: 45945500 165.258 65.9824 184.475 -17.2632 237.793 145.873 185.253 116.031 431.02 PRESSAVG: 45945500 -17.1203 -6.51312 9.80256 -6.51312 -31.1801 -17.7556 9.80256 -17.7556 9.47637 GPRESSAVG: 45945500 -15.9446 -5.45022 10.5282 -7.20242 -28.6759 -16.8318 11.102 -17.3213 8.39387 TIMING: 45945500 CPU: 70278.4, 0.00968449/step Wall: 70278.4, 0.00968449/step, 10.9072 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45945500 1966.9333 10536.6740 6895.9259 88.0395 -81708.9185 837.6460 0.0000 0.0000 24573.9958 -36809.7041 312.2895 -61383.6999 -36640.0803 311.9825 242.9173 278.0239 349278.6357 -12.9413 -12.0756 PRESSURE: 45946000 -595.772 -264.453 -2.30592 -264.453 -561.172 331.334 -2.30592 331.334 -335.724 GPRESSURE: 45946000 -367.469 4.38791 92.9179 -428.733 -586.969 380.746 64.7882 353.026 -433.499 PRESSAVG: 45946000 -108.72 -6.68863 -5.28836 -6.68863 64.6714 66.2445 -5.28836 66.2445 -0.862312 GPRESSAVG: 45946000 -110.173 -5.8131 -5.8814 -6.092 64.2897 66.0445 -5.8796 65.6256 -1.27213 TIMING: 45946000 CPU: 70283.2, 0.0096916/step Wall: 70283.2, 0.0096916/step, 10.9138 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45946000 1890.2089 10481.7425 6919.0583 92.2529 -81301.5224 458.7191 0.0000 0.0000 24494.5387 -36965.0019 311.2798 -61459.5407 -36788.1422 311.6556 -497.5560 -462.6457 349973.4591 -14.9702 -15.7184 PRESSURE: 45946500 233.333 209.737 94.1486 209.737 -246.747 -56.813 94.1486 -56.813 104.334 GPRESSURE: 45946500 227.089 282.478 17.0949 281.246 -158.462 -47.7551 247.83 -19.791 63.6819 PRESSAVG: 45946500 -78.2225 12.3978 35.5961 12.3978 -5.27781 27.1571 35.5961 27.1571 -23.8884 GPRESSAVG: 45946500 -76.5289 11.5144 33.7987 11.8113 -6.3417 26.8087 36.1031 28.9931 -24.6207 TIMING: 45946500 CPU: 70288.1, 0.00971203/step Wall: 70288.1, 0.00971203/step, 10.9355 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45946500 1883.6816 10455.9294 6853.0885 106.2397 -81411.2134 753.3329 0.0000 0.0000 24364.1121 -36994.8291 309.6223 -61358.9413 -36835.9728 310.7125 30.3064 44.1030 350714.8130 -35.7962 -35.8304 LDB: ============= START OF LOAD BALANCING ============== 70290.3 LDB: ============== END OF LOAD BALANCING =============== 70290.3 LDB: =============== DONE WITH MIGRATION ================ 70290.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70290.6 LDB: Largest compute 2504 load 0.043974 is 13.3% of average load 0.330353 LDB: Average compute 0.012456 is 3.8% of average load 0.330353 LDB: TIME 70290.7 LOAD: AVG 0.330353 MAX 0.362213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70290.7 LOAD: AVG 0.330353 MAX 0.362213 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70290.7 LOAD: AVG 0.330353 MAX 0.34897 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70290.7 LDB: =============== DONE WITH MIGRATION ================ 70290.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45947000 45.9929 -158.305 62.4509 -158.305 97.3698 130.508 62.4509 130.508 423.51 GPRESSURE: 45947000 75.6391 -75.6154 -19.4363 -216.781 21.2122 -27.8959 -14.0851 72.9103 493.248 PRESSAVG: 45947000 0.771568 -15.8366 -8.59868 -15.8366 64.7208 15.2589 -8.59868 15.2589 -8.17359 GPRESSAVG: 45947000 2.38447 -16.4361 -8.92039 -14.4695 61.9121 13.1492 -9.4753 14.7558 -8.49753 TIMING: 45947000 CPU: 70292.9, 0.0097111/step Wall: 70292.9, 0.0097111/step, 10.9331 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45947000 1984.3980 10435.6361 6952.4690 95.7720 -81720.2617 715.5679 0.0000 0.0000 24372.4867 -37163.9319 309.7287 -61536.4186 -36985.4068 310.1737 188.9574 196.6996 349241.5512 19.1063 18.5997 PRESSURE: 45947500 5.68487 -135.545 -121.551 -135.545 293.958 -423.672 -121.551 -423.672 -126.058 GPRESSURE: 45947500 -68.1932 -50.6301 -156.457 -36.4224 440.959 -412.389 -37.2146 -391.973 -96.6755 PRESSAVG: 45947500 -77.9817 -41.9901 -12.9142 -41.9901 65.061 23.7843 -12.9142 23.7843 -3.9437 GPRESSAVG: 45947500 -77.1104 -41.7982 -11.9952 -44.1107 67.1937 26.4726 -13.8802 24.2265 -5.52153 TIMING: 45947500 CPU: 70297.8, 0.00973583/step Wall: 70297.8, 0.00973582/step, 10.9596 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45947500 1963.4155 10444.3890 6899.6328 92.5932 -81610.5509 643.6254 0.0000 0.0000 24388.6599 -37178.2352 309.9343 -61566.8950 -37007.2756 309.4156 57.8616 92.0301 349143.4070 -5.6215 -5.1461 PRESSURE: 45948000 726.922 6.42582 -144.079 6.42582 -151.622 469.945 -144.079 469.945 -152.75 GPRESSURE: 45948000 643.041 -98.2785 -59.2688 -47.7826 -123.017 320.77 -153.898 498.71 28.3602 PRESSAVG: 45948000 -29.7619 9.29647 -25.31 9.29647 -15.8933 24.7047 -25.31 24.7047 -5.92013 GPRESSAVG: 45948000 -32.8382 8.35243 -26.0926 6.33531 -17.2878 24.195 -26.2189 26.0151 -4.24029 TIMING: 45948000 CPU: 70302.7, 0.00970567/step Wall: 70302.7, 0.00970567/step, 10.9243 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45948000 1982.9227 10380.7518 6862.1122 91.6180 -81722.8836 835.0238 0.0000 0.0000 24453.6939 -37116.7611 310.7607 -61570.4550 -36956.5245 311.0357 140.8503 182.7947 349606.7437 -17.1918 -18.1221 LDB: ============= START OF LOAD BALANCING ============== 70305.8 LDB: ============== END OF LOAD BALANCING =============== 70305.8 LDB: =============== DONE WITH MIGRATION ================ 70305.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70306.2 LDB: Largest compute 2504 load 0.046032 is 13.9% of average load 0.330037 LDB: Average compute 0.012429 is 3.8% of average load 0.330037 LDB: TIME 70306.2 LOAD: AVG 0.330037 MAX 0.359449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70306.2 LOAD: AVG 0.330037 MAX 0.359449 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70306.2 LOAD: AVG 0.330037 MAX 0.349641 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70306.2 LDB: =============== DONE WITH MIGRATION ================ 70306.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45948500 -12.2554 -124.786 72.7268 -124.786 365.454 -70.4397 72.7268 -70.4397 468.082 GPRESSURE: 45948500 -58.7116 109.363 132.194 -84.653 439.712 91.7482 155.915 -165.922 449.997 PRESSAVG: 45948500 -42.2382 -12.5829 34.527 -12.5829 -26.3904 -29.7033 34.527 -29.7033 -2.12788 GPRESSAVG: 45948500 -41.9463 -12.5079 33.3535 -12.1015 -26.7068 -28.5418 34.2294 -31.0421 -0.984352 TIMING: 45948500 CPU: 70307.5, 0.0097297/step Wall: 70307.5, 0.00972969/step, 10.95 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45948500 1876.4133 10477.6248 6883.3036 90.6289 -81707.1883 717.2401 0.0000 0.0000 24462.1247 -37199.8531 310.8679 -61661.9778 -37017.9381 310.5975 273.7602 276.9990 349866.1744 -23.5855 -23.2125 PRESSURE: 45949000 241.56 52.4264 149.378 52.4264 -22.2608 247.093 149.378 247.093 -318.636 GPRESSURE: 45949000 352.977 57.9352 184.407 8.70322 -104.213 301.395 364.336 83.5715 -263.381 PRESSAVG: 45949000 18.3519 -15.4659 13.5099 -15.4659 21.3373 14.0619 13.5099 14.0619 14.5883 GPRESSAVG: 45949000 17.7218 -15.056 13.7853 -16.5506 23.3068 13.3942 12.0473 11.7311 14.261 TIMING: 45949000 CPU: 70312.4, 0.00975406/step Wall: 70312.4, 0.00975406/step, 10.976 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45949000 1903.9141 10530.2449 6879.6611 79.5721 -81800.8636 476.3352 0.0000 0.0000 24461.9756 -37469.1607 310.8660 -61931.1362 -37291.9671 309.0672 -33.1120 -4.8722 349030.3348 18.0925 18.4299 PRESSURE: 45949500 -313.73 233.516 119.415 233.516 301.975 105.801 119.415 105.801 -211.923 GPRESSURE: 45949500 -167.08 172.802 174.626 129.438 282.986 134.734 119.162 274.528 -271.566 PRESSAVG: 45949500 38.6403 -28.4817 2.95038 -28.4817 14.6596 25.2671 2.95038 25.2671 27.7811 GPRESSAVG: 45949500 37.0766 -30.2881 3.8131 -27.4925 13.6627 25.1453 6.37326 25.7768 26.273 TIMING: 45949500 CPU: 70317.2, 0.00970844/step Wall: 70317.2, 0.00970844/step, 10.9233 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45949500 1908.7778 10451.1974 6926.9369 82.6007 -81478.2402 537.1513 0.0000 0.0000 24388.2888 -37183.2873 309.9295 -61571.5761 -37008.3386 310.0250 -74.5593 -51.8869 348348.0456 27.0270 25.6708 LDB: ============= START OF LOAD BALANCING ============== 70321.4 LDB: ============== END OF LOAD BALANCING =============== 70321.4 LDB: =============== DONE WITH MIGRATION ================ 70321.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70321.8 LDB: Largest compute 2503 load 0.041913 is 12.7% of average load 0.330846 LDB: Average compute 0.012461 is 3.8% of average load 0.330846 LDB: TIME 70321.8 LOAD: AVG 0.330846 MAX 0.357971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70321.8 LOAD: AVG 0.330846 MAX 0.357971 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70321.8 LOAD: AVG 0.330846 MAX 0.35024 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70321.8 LDB: =============== DONE WITH MIGRATION ================ 70321.8 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 180.302 475.447 337.175 475.447 193.625 153.794 337.175 153.794 13.4133 GPRESSURE: 45950000 248.123 458.023 262.801 413.232 165.085 276.979 164.532 55.3768 46.2526 PRESSAVG: 45950000 47.8845 -25.2187 -43.6952 -25.2187 -47.7651 9.59578 -43.6952 9.59578 -8.91204 GPRESSAVG: 45950000 47.9774 -27.4186 -43.4769 -24.9638 -46.9818 9.34179 -43.449 8.31045 -10.3934 TIMING: 45950000 CPU: 70322.3, 0.0100369/step Wall: 70322.3, 0.0100369/step, 11.2915 hours remaining, 3951.605469 MB of memory 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 1960.2640 10563.8389 6854.2346 87.2676 -81359.8233 419.6265 0.0000 0.0000 24330.6516 -37143.9402 309.1971 -61474.5918 -36970.1596 309.5512 129.1133 153.1535 350768.5429 -2.9309 -3.1326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45950000 PRESSURE: 45950500 439.802 202.391 -157.242 202.391 319.894 -259.96 -157.242 -259.96 113.54 GPRESSURE: 45950500 297.179 194.965 -57.5906 214.862 377.582 -118.517 -111.308 -140.058 176.487 PRESSAVG: 45950500 -11.3352 47.6293 -17.9686 47.6293 -14.8161 38.4879 -17.9686 38.4879 14.7361 GPRESSAVG: 45950500 -11.8318 48.5444 -17.7117 46.0002 -15.3839 39.4336 -18.0196 39.5679 14.3454 TIMING: 45950500 CPU: 70327.1, 0.00973398/step Wall: 70327.1, 0.00973398/step, 10.9494 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45950500 1893.3160 10422.9799 6927.3966 90.6427 -81418.0384 585.5246 0.0000 0.0000 24501.2354 -36996.9431 311.3649 -61498.1786 -36812.6488 310.0972 291.0786 283.7495 350739.1507 -3.8051 -4.2901 PRESSURE: 45951000 -777.476 71.8524 -250.408 71.8524 -497.388 -98.2399 -250.408 -98.2399 -224.983 GPRESSURE: 45951000 -775.886 70.9382 -119.869 -38.6944 -400.775 -282.077 -190.561 -115.722 -281.334 PRESSAVG: 45951000 -16.8729 21.2016 -31.3176 21.2016 40.7449 -23.6105 -31.3176 -23.6105 -1.11518 GPRESSAVG: 45951000 -15.9596 21.0743 -31.4265 21.1711 40.895 -23.2691 -29.4474 -25.8932 -1.3372 TIMING: 45951000 CPU: 70331.9, 0.00962217/step Wall: 70331.9, 0.00962217/step, 10.8223 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45951000 1928.2976 10546.2739 6880.5888 83.8980 -81487.9993 502.6040 0.0000 0.0000 24373.1911 -37173.1459 309.7377 -61546.3370 -36995.3895 310.6659 -499.9488 -485.9985 350943.1405 7.5856 7.8661 LDB: ============= START OF LOAD BALANCING ============== 70337 LDB: ============== END OF LOAD BALANCING =============== 70337 LDB: =============== DONE WITH MIGRATION ================ 70337 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70337.4 LDB: Largest compute 2632 load 0.044880 is 13.6% of average load 0.331155 LDB: Average compute 0.012421 is 3.8% of average load 0.331155 LDB: TIME 70337.4 LOAD: AVG 0.331155 MAX 0.359439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70337.4 LOAD: AVG 0.331155 MAX 0.359439 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70337.4 LOAD: AVG 0.331155 MAX 0.350248 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70337.4 LDB: =============== DONE WITH MIGRATION ================ 70337.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45951500 -90.1567 -201.37 -46.9436 -201.37 -51.9568 -54.5679 -46.9436 -54.5679 276.946 GPRESSURE: 45951500 -148.604 -85.0921 -34.0742 -106.147 -23.5714 23.2521 -34.1262 -37.4469 349.877 PRESSAVG: 45951500 55.1841 71.737 -15.1829 71.737 -36.8049 -8.01236 -15.1829 -8.01236 3.72029 GPRESSAVG: 45951500 55.0437 70.5978 -13.6477 72.6223 -37.533 -7.85453 -14.7825 -6.422 5.0555 TIMING: 45951500 CPU: 70336.8, 0.00969047/step Wall: 70336.8, 0.00969047/step, 10.8977 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45951500 1950.1631 10485.0434 6868.4896 97.8830 -81335.1934 500.1473 0.0000 0.0000 24355.0152 -37078.4520 309.5067 -61433.4671 -36905.6201 310.2398 44.9442 59.2339 350933.6158 7.3665 7.5221 PRESSURE: 45952000 16.8983 -282.743 -59.5094 -282.743 52.0361 154.744 -59.5094 154.744 29.4928 GPRESSURE: 45952000 15.0856 -145.591 -32.6861 -203.957 103.204 216.581 -130.463 11.9322 71.3679 PRESSAVG: 45952000 69.7772 61.0033 -79.7901 61.0033 -46.8117 29.9603 -79.7901 29.9603 -10.723 GPRESSAVG: 45952000 70.0917 64.1682 -80.3432 57.6316 -46.5884 29.5036 -78.9427 31.4033 -12.3702 TIMING: 45952000 CPU: 70341.7, 0.00973884/step Wall: 70341.7, 0.00973884/step, 10.9508 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45952000 1898.5903 10416.6555 6897.1645 95.9206 -81656.2505 772.8337 0.0000 0.0000 24165.1471 -37409.9387 307.0938 -61575.0858 -37235.4311 309.0936 32.8091 63.2192 351184.8923 4.0808 3.7110 PRESSURE: 45952500 165.681 -91.1326 -200.075 -91.1326 29.4867 156.732 -200.075 156.732 239.839 GPRESSURE: 45952500 130.063 -52.5286 -188.197 -249.605 127.617 96.7498 -264.357 -12.0795 263.23 PRESSAVG: 45952500 29.4563 34.7321 -24.8151 34.7321 -32.2206 51.4561 -24.8151 51.4561 5.59805 GPRESSAVG: 45952500 28.4102 34.3245 -24.2981 36.0116 -30.8636 50.6051 -23.5407 50.1488 6.2298 TIMING: 45952500 CPU: 70346.5, 0.00967546/step Wall: 70346.5, 0.00967546/step, 10.8782 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45952500 1895.5913 10308.3945 6961.5929 85.2879 -81559.0676 667.3196 0.0000 0.0000 24554.7125 -37086.1689 312.0445 -61640.8814 -36917.3215 309.1830 145.0023 173.6366 349464.7733 0.9446 1.2588 LDB: ============= START OF LOAD BALANCING ============== 70352.6 LDB: ============== END OF LOAD BALANCING =============== 70352.6 LDB: =============== DONE WITH MIGRATION ================ 70352.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70353 LDB: Largest compute 91 load 0.045398 is 13.8% of average load 0.328852 LDB: Average compute 0.012414 is 3.8% of average load 0.328852 LDB: TIME 70353 LOAD: AVG 0.328852 MAX 0.353001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70353 LOAD: AVG 0.328852 MAX 0.353001 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70353 LOAD: AVG 0.328852 MAX 0.347911 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70353 LDB: =============== DONE WITH MIGRATION ================ 70353 Info: useSync: 1 useProxySync: 0 PRESSURE: 45953000 -45.6739 -21.4835 174.207 -21.4835 244.629 314.712 174.207 314.712 -52.8282 GPRESSURE: 45953000 -21.992 34.9592 234.482 73.215 160.095 160.849 90.763 34.5026 54.1565 PRESSAVG: 45953000 42.9077 51.3189 46.7978 51.3189 -42.39 -43.9217 46.7978 -43.9217 35.2479 GPRESSAVG: 45953000 41.7757 51.0019 46.7002 50.4834 -42.8494 -42.897 45.1476 -43.8006 34.9372 TIMING: 45953000 CPU: 70351.4, 0.00973748/step Wall: 70351.4, 0.00973748/step, 10.9465 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45953000 1899.4595 10340.6912 6968.3798 90.2518 -81230.0324 472.6044 0.0000 0.0000 24595.4323 -36863.2134 312.5620 -61458.6457 -36683.2580 310.6595 48.7089 64.0865 351714.4450 11.9219 11.2879 PRESSURE: 45953500 -118.271 -443.447 -216.694 -443.447 92.0246 108.267 -216.694 108.267 -127.045 GPRESSURE: 45953500 65.437 -188.585 -235.375 -93.4559 45.2899 13.7872 -83.8101 15.0156 -209.56 PRESSAVG: 45953500 56.3835 61.217 7.94633 61.217 -76.2144 -62.2414 7.94633 -62.2414 11.3594 GPRESSAVG: 45953500 57.1413 59.4022 8.57191 59.9166 -77.838 -62.1945 8.40203 -61.481 11.2674 TIMING: 45953500 CPU: 70356.2, 0.00961357/step Wall: 70356.2, 0.00961357/step, 10.8059 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45953500 1891.9341 10367.6684 6946.6963 75.4274 -81224.4211 541.2778 0.0000 0.0000 24555.6229 -36845.7943 312.0561 -61401.4172 -36668.9982 310.9228 -51.0971 -32.9443 350263.3553 -2.8238 -3.1431 PRESSURE: 45954000 -362.656 -488.293 -174.88 -488.293 -537.285 -207.591 -174.88 -207.591 -417.097 GPRESSURE: 45954000 -359.231 -445.228 -183.348 -293.018 -427.746 -38.2709 -347.631 -347.618 -463.074 PRESSAVG: 45954000 13.9916 9.67574 -55.4171 9.67574 -44.2025 13.2368 -55.4171 13.2368 0.981579 GPRESSAVG: 45954000 12.6181 10.7362 -55.5429 10.1514 -42.1167 14.5973 -55.1984 11.2723 0.51297 TIMING: 45954000 CPU: 70361, 0.00965978/step Wall: 70361, 0.00965978/step, 10.8565 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45954000 1926.2208 10449.8719 6862.9342 81.6746 -81078.8237 403.0346 0.0000 0.0000 24419.5458 -36935.5417 310.3268 -61355.0875 -36756.9344 311.5383 -439.0130 -416.6836 352175.6023 -9.7431 -9.6619 PRESSURE: 45954500 -927.862 -8.88836 -246.89 -8.88836 -0.476379 -48.2056 -246.89 -48.2056 -355.197 GPRESSURE: 45954500 -664.797 57.6485 -347.549 -130.82 -20.2127 -160.275 -173.807 -253.672 -502.392 PRESSAVG: 45954500 7.84439 6.47735 39.4709 6.47735 55.3824 11.0907 39.4709 11.0907 10.7564 GPRESSAVG: 45954500 7.75116 5.67956 38.658 4.9129 54.1596 11.7725 38.5303 10.7706 11.8289 TIMING: 45954500 CPU: 70365.9, 0.00972879/step Wall: 70365.9, 0.00972879/step, 10.9327 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45954500 1920.4182 10369.5596 6864.0020 81.6268 -81137.7975 475.7547 0.0000 0.0000 24531.3588 -36895.0775 311.7477 -61426.4363 -36701.9376 311.3244 -427.8449 -395.8004 351000.9018 24.6611 24.5799 LDB: ============= START OF LOAD BALANCING ============== 70368.1 LDB: ============== END OF LOAD BALANCING =============== 70368.1 LDB: =============== DONE WITH MIGRATION ================ 70368.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70368.5 LDB: Largest compute 2631 load 0.044293 is 13.4% of average load 0.330218 LDB: Average compute 0.012433 is 3.8% of average load 0.330218 LDB: TIME 70368.5 LOAD: AVG 0.330218 MAX 0.349396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70368.5 LOAD: AVG 0.330218 MAX 0.349396 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70368.5 LOAD: AVG 0.330218 MAX 0.349396 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70368.5 LDB: =============== DONE WITH MIGRATION ================ 70368.5 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 460.926 -684.035 -113.217 -684.035 -172.692 -62.1389 -113.217 -62.1389 592.593 GPRESSURE: 45955000 543.295 -621.595 -116.174 -566.325 -190.121 -23.9181 -11.1612 -199.995 556.971 PRESSAVG: 45955000 -1.27009 -15.7203 15.5566 -15.7203 -8.04654 32.1045 15.5566 32.1045 -12.4065 GPRESSAVG: 45955000 -0.302018 -13.0967 16.4281 -14.8781 -6.96135 32.8465 16.5211 32.78 -13.4672 TIMING: 45955000 CPU: 70370.8, 0.00986893/step Wall: 70370.8, 0.00986893/step, 11.0888 hours remaining, 3951.605469 MB of memory 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 1897.4311 10419.8352 6922.8157 95.5629 -81285.3107 601.3670 0.0000 0.0000 24291.5926 -37056.7062 308.7007 -61348.2988 -36889.4004 311.1557 293.6089 303.3815 350064.2989 -7.2410 -6.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45955000 PRESSURE: 45955500 -416.364 -77.8643 130.727 -77.8643 -310.273 -202.563 130.727 -202.563 204.462 GPRESSURE: 45955500 -394.454 -11.8216 180.58 -250.117 -176.25 -300.508 174.456 -29.4229 103.064 PRESSAVG: 45955500 9.17837 4.45436 15.5085 4.45436 5.23045 -59.2694 15.5085 -59.2694 26.5439 GPRESSAVG: 45955500 8.14955 3.99156 13.7893 2.65324 7.81422 -57.7929 14.3825 -59.2545 26.2881 TIMING: 45955500 CPU: 70375.7, 0.00974707/step Wall: 70375.7, 0.00974707/step, 10.9506 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45955500 1952.2044 10420.1287 6922.2121 92.2043 -81723.4340 675.0549 0.0000 0.0000 24592.0708 -37069.5588 312.5192 -61661.6295 -36885.0495 309.8818 -174.0582 -155.8800 350464.6747 13.6509 14.0839 PRESSURE: 45956000 -698.782 52.7098 33.5694 52.7098 163.942 -382.791 33.5694 -382.791 -331.211 GPRESSURE: 45956000 -586.034 53.1669 202.509 83.9322 281.347 -421.916 10.3048 74.766 -465.347 PRESSAVG: 45956000 53.749 7.26532 72.3989 7.26532 -4.86599 53.769 72.3989 53.769 -18.4391 GPRESSAVG: 45956000 53.7607 6.81001 72.9614 8.81684 -5.67993 53.1486 72.095 53.9719 -18.5828 TIMING: 45956000 CPU: 70380.6, 0.00976918/step Wall: 70380.6, 0.00976918/step, 10.974 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45956000 1925.0588 10476.1899 6927.1442 84.9882 -81607.4960 577.5460 0.0000 0.0000 24593.7574 -37022.8116 312.5407 -61616.5690 -36840.3753 310.9754 -288.6839 -256.6780 348893.9973 10.1480 9.8327 LDB: ============= START OF LOAD BALANCING ============== 70383.7 LDB: ============== END OF LOAD BALANCING =============== 70383.7 LDB: =============== DONE WITH MIGRATION ================ 70383.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70384.1 LDB: Largest compute 2631 load 0.044205 is 13.4% of average load 0.331001 LDB: Average compute 0.012490 is 3.8% of average load 0.331001 LDB: TIME 70384.1 LOAD: AVG 0.331001 MAX 0.360151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70384.1 LOAD: AVG 0.331001 MAX 0.360151 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70384.1 LOAD: AVG 0.331001 MAX 0.349609 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70384.1 LDB: =============== DONE WITH MIGRATION ================ 70384.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45956500 17.3029 342.538 125.319 342.538 281.843 -67.0304 125.319 -67.0304 166.696 GPRESSURE: 45956500 99.0305 306.439 139.704 185.934 413.818 -97.301 171.786 -157.04 39.5906 PRESSAVG: 45956500 16.9304 -22.308 -2.91614 -22.308 5.19194 64.5486 -2.91614 64.5486 -7.64581 GPRESSAVG: 45956500 15.0462 -20.7304 -2.29863 -25.3339 5.47219 63.7095 -1.75003 63.2427 -7.68952 TIMING: 45956500 CPU: 70385.4, 0.00977168/step Wall: 70385.4, 0.00977168/step, 10.9755 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45956500 1889.7781 10499.9335 6842.9753 87.2189 -81294.7592 512.2114 0.0000 0.0000 24512.7818 -36949.8603 311.5116 -61462.6421 -36777.1305 310.6621 155.2806 184.1465 349020.9645 4.8255 4.2763 PRESSURE: 45957000 103.491 -140.347 -116.794 -140.347 47.6571 0.246077 -116.794 0.246077 -269.343 GPRESSURE: 45957000 211.394 58.5107 94.5449 -10.5661 -28.3477 46.0074 -47.5272 -86.5124 -218.503 PRESSAVG: 45957000 11.1692 26.3446 44.763 26.3446 -7.26534 10.4679 44.763 10.4679 18.0945 GPRESSAVG: 45957000 10.7395 26.437 46.1262 26.5982 -7.57259 9.69312 46.7621 10.8647 17.7262 TIMING: 45957000 CPU: 70390.3, 0.00973889/step Wall: 70390.3, 0.00973889/step, 10.9373 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45957000 1889.4356 10306.0548 6875.5972 87.0280 -81316.4114 602.7612 0.0000 0.0000 24299.1047 -37256.4300 308.7962 -61555.5347 -37082.7999 310.3996 -39.3983 -11.8188 349626.6001 7.3328 6.9644 PRESSURE: 45957500 -178.648 317.528 -74.0038 317.528 -379.093 22.1493 -74.0038 22.1493 -45.5225 GPRESSURE: 45957500 -41.5918 290.433 -212.335 280.156 -351.562 173.971 -263.322 -46.5769 -119.657 PRESSAVG: 45957500 76.1596 11.1507 14.7072 11.1507 -69.1683 73.1045 14.7072 73.1045 -18.1509 GPRESSAVG: 45957500 74.753 12.6511 13.4089 9.58698 -68.6772 73.4123 13.693 73.1067 -17.5182 TIMING: 45957500 CPU: 70395.2, 0.00977368/step Wall: 70395.2, 0.00977368/step, 10.975 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45957500 1934.8531 10398.5846 6836.1961 93.5205 -81372.3654 559.7603 0.0000 0.0000 24336.4513 -37212.9995 309.2708 -61549.4508 -37036.1106 309.6410 -201.0879 -170.9368 350693.7747 -3.7199 -3.8141 LDB: ============= START OF LOAD BALANCING ============== 70399.3 LDB: ============== END OF LOAD BALANCING =============== 70399.3 LDB: =============== DONE WITH MIGRATION ================ 70399.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70399.7 LDB: Largest compute 95 load 0.044111 is 13.3% of average load 0.330427 LDB: Average compute 0.012456 is 3.8% of average load 0.330427 LDB: TIME 70399.7 LOAD: AVG 0.330427 MAX 0.355845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70399.7 LOAD: AVG 0.330427 MAX 0.355845 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70399.7 LOAD: AVG 0.330427 MAX 0.349399 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70399.7 LDB: =============== DONE WITH MIGRATION ================ 70399.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45958000 -537.329 18.6788 -357.552 18.6788 -575.323 -18.0982 -357.552 -18.0982 -432.458 GPRESSURE: 45958000 -519.374 -40.8127 -310.128 71.7498 -408.432 68.6341 -330.324 -107.888 -527.438 PRESSAVG: 45958000 14.7307 -67.2726 3.64 -67.2726 -25.2835 15.7781 3.64 15.7781 7.0345 GPRESSAVG: 45958000 16.1053 -65.7339 4.04744 -65.5089 -25.3266 14.6438 4.34446 15.9394 7.785 TIMING: 45958000 CPU: 70400.1, 0.00971994/step Wall: 70400.1, 0.00971994/step, 10.9133 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45958000 1933.5436 10530.3033 6887.4114 98.9309 -81223.0797 539.1969 0.0000 0.0000 24391.0928 -36842.6007 309.9652 -61233.6935 -36667.1196 310.9116 -515.0369 -485.0812 348781.7166 -1.1728 -0.4788 PRESSURE: 45958500 -372.732 -88.5236 -453.481 -88.5236 466.277 225.986 -453.481 225.986 -118.208 GPRESSURE: 45958500 -217.751 65.803 -448.967 -5.62627 442.204 311.957 -328.256 121.107 -163.398 PRESSAVG: 45958500 5.89041 -27.851 33.3893 -27.851 -32.659 12.1085 33.3893 12.1085 -26.3809 GPRESSAVG: 45958500 5.42741 -28.3101 34.6094 -28.2688 -29.8336 11.685 31.1038 13.1004 -27.0531 TIMING: 45958500 CPU: 70404.9, 0.0097201/step Wall: 70404.9, 0.0097201/step, 10.9122 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45958500 1971.9016 10420.0272 6883.8973 93.5792 -81221.3291 371.6071 0.0000 0.0000 24340.7245 -37139.5921 309.3251 -61480.3167 -36960.5002 310.3557 -8.2210 20.3517 350456.8074 -17.7165 -17.1531 PRESSURE: 45959000 406.907 33.643 234.333 33.643 167.117 -302.576 234.333 -302.576 -646.961 GPRESSURE: 45959000 532.899 -68.7316 147.111 119.677 42.1473 -222.741 202.957 -315.26 -595.256 PRESSAVG: 45959000 66.5394 33.0482 17.8975 33.0482 1.13969 35.7992 17.8975 35.7992 14.5656 GPRESSAVG: 45959000 64.809 33.0539 16.8118 33.5002 0.993974 36.5623 20.8814 35.7275 13.3857 TIMING: 45959000 CPU: 70409.8, 0.00972097/step Wall: 70409.8, 0.00972097/step, 10.9118 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45959000 1972.9191 10420.2735 6886.1256 89.6513 -81386.7633 671.4940 0.0000 0.0000 24451.8854 -36894.4144 310.7377 -61346.2998 -36706.4330 310.0690 -24.3123 -6.7365 351304.1526 27.4149 26.3963 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 2548 load 0.042579 is 12.9% of average load 0.329559 LDB: Average compute 0.012422 is 3.8% of average load 0.329559 LDB: TIME 70415.3 LOAD: AVG 0.329559 MAX 0.352976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70415.3 LOAD: AVG 0.329559 MAX 0.352976 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70415.3 LOAD: AVG 0.329559 MAX 0.348573 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70415.3 LDB: =============== DONE WITH MIGRATION ================ 70415.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45959500 -467.952 -212.844 512.656 -212.844 -15.3351 -85.1227 512.656 -85.1227 -391.395 GPRESSURE: 45959500 -468.65 -181.225 515.989 -86.8056 46.0948 -148.532 478.285 -145.537 -445.971 PRESSAVG: 45959500 3.5779 53.9487 28.3679 53.9487 -9.10925 49.7608 28.3679 49.7608 4.68039 GPRESSAVG: 45959500 3.27832 54.047 26.6808 54.7279 -10.4672 50.3388 28.1792 49.8403 5.96773 TIMING: 45959500 CPU: 70414.7, 0.00973867/step Wall: 70414.7, 0.00973867/step, 10.9303 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45959500 1970.3954 10521.1666 6931.8476 109.0918 -81446.1070 555.8322 0.0000 0.0000 24375.6539 -36982.1196 309.7690 -61357.7735 -36803.6025 311.2765 -291.5608 -289.5088 350151.1336 -0.2837 -0.4070 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 -488.253 340.911 372.004 340.911 -264.241 5.636 372.004 5.636 275.623 GPRESSURE: 45960000 -375.418 229.575 268.867 463.213 -301.929 -37.0269 258 91.495 259.274 PRESSAVG: 45960000 36.8097 58.0768 12.1316 58.0768 15.0954 32.685 12.1316 32.685 -16.694 GPRESSAVG: 45960000 36.8106 56.896 11.2408 58.4391 15.963 32.8636 11.4823 33.1067 -14.2733 TIMING: 45960000 CPU: 70419.5, 0.00975123/step Wall: 70419.5, 0.00975122/step, 10.943 hours remaining, 3951.605469 MB of memory 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 1947.7441 10390.2666 6831.4255 79.7336 -81561.8101 665.9408 0.0000 0.0000 24588.0279 -37058.6717 312.4679 -61646.6996 -36872.8442 310.9558 -158.9570 -139.3576 350115.1747 11.7370 12.8334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45960000 PRESSURE: 45960500 81.4128 -104.301 112.429 -104.301 -222.51 -51.684 112.429 -51.684 -253.896 GPRESSURE: 45960500 5.63818 -62.4315 204.418 -109.338 -93.4322 -6.27449 113.354 -48.9722 -257.384 PRESSAVG: 45960500 37.5248 45.2349 2.22612 45.2349 -41.7726 -72.0082 2.22612 -72.0082 -7.84076 GPRESSAVG: 45960500 37.1198 45.4364 0.504312 44.8739 -40.337 -71.0313 2.21913 -73.6489 -8.81223 TIMING: 45960500 CPU: 70424.4, 0.00973328/step Wall: 70424.4, 0.00973329/step, 10.9216 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45960500 1909.3480 10557.1301 6990.2365 87.3706 -81484.6790 452.9977 0.0000 0.0000 24089.3520 -37398.2442 306.1306 -61487.5962 -37225.3684 310.4469 -131.6644 -115.0593 348698.6426 -4.0295 -4.0098 LDB: ============= START OF LOAD BALANCING ============== 70430.5 LDB: ============== END OF LOAD BALANCING =============== 70430.5 LDB: =============== DONE WITH MIGRATION ================ 70430.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70430.9 LDB: Largest compute 140 load 0.043205 is 13.1% of average load 0.330973 LDB: Average compute 0.012499 is 3.8% of average load 0.330973 LDB: TIME 70430.9 LOAD: AVG 0.330973 MAX 0.362714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70430.9 LOAD: AVG 0.330973 MAX 0.362714 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70430.9 LOAD: AVG 0.330973 MAX 0.350362 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70430.9 LDB: =============== DONE WITH MIGRATION ================ 70430.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45961000 347 29.4161 297.134 29.4161 -124.641 -16.8589 297.134 -16.8589 -63.5629 GPRESSURE: 45961000 384.164 78.7949 188.146 19.6327 -100.761 47.0084 329.963 -209.962 -132.028 PRESSAVG: 45961000 89.7636 27.2229 52.1687 27.2229 -37.9932 -20.422 52.1687 -20.422 -35.6945 GPRESSAVG: 45961000 90.1453 26.1862 51.0305 25.0306 -37.3161 -20.9094 52.4373 -21.2045 -35.1695 TIMING: 45961000 CPU: 70429.3, 0.00982073/step Wall: 70429.3, 0.00982073/step, 11.0183 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45961000 1923.7370 10444.1809 6944.2246 81.5418 -81430.0889 362.5635 0.0000 0.0000 24383.4610 -37290.3801 309.8682 -61673.8411 -37110.2303 309.6374 52.9321 50.4584 350271.4889 5.3586 5.8866 PRESSURE: 45961500 -234.465 260.538 -177.686 260.538 -280.883 301.451 -177.686 301.451 343.419 GPRESSURE: 45961500 -155.322 214.002 -237.427 220.518 -267.267 116.61 -157.155 309.394 285.876 PRESSAVG: 45961500 48.9659 73.6279 17.5687 73.6279 -28.2901 -15.9504 17.5687 -15.9504 -7.19472 GPRESSAVG: 45961500 46.9441 74.8888 19.8844 74.4963 -27.7442 -16.9826 16.259 -14.5356 -5.25166 TIMING: 45961500 CPU: 70434.1, 0.00964805/step Wall: 70434.1, 0.00964805/step, 10.8232 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45961500 1914.5119 10516.9631 6883.1033 88.6579 -81691.5355 546.2651 0.0000 0.0000 24641.1077 -37100.9265 313.1424 -61742.0342 -36913.6129 310.3263 -57.3098 -45.5710 350102.1298 4.4937 4.6494 PRESSURE: 45962000 441.562 199.479 310.889 199.479 -43.6926 0.400806 310.889 0.400806 306.638 GPRESSURE: 45962000 399.517 148.11 176.21 346.285 21.1197 -67.5732 182.325 -6.92802 436.305 PRESSAVG: 45962000 10.0339 42.296 2.75969 42.296 -1.17278 -46.6232 2.75969 -46.6232 5.2493 GPRESSAVG: 45962000 9.85875 42.8268 0.0816276 44.6398 -2.50721 -46.396 5.40551 -46.5962 6.29411 TIMING: 45962000 CPU: 70439, 0.00966883/step Wall: 70439, 0.00966883/step, 10.8452 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45962000 1976.0104 10441.9558 6907.3761 97.1365 -81432.7301 629.2181 0.0000 0.0000 24349.0692 -37031.9640 309.4311 -61381.0332 -36849.5577 311.2424 234.8356 285.6474 349462.2634 4.7035 4.5486 PRESSURE: 45962500 -122.233 -238.641 -90.0914 -238.641 -15.8794 132.583 -90.0914 132.583 -923.151 GPRESSURE: 45962500 -110.083 -194.571 -98.8861 -299.717 19.1395 47.0834 96.8079 171.612 -909.215 PRESSAVG: 45962500 6.05873 -3.90948 -18.2052 -3.90948 -10.6179 -6.69088 -18.2052 -6.69088 20.1681 GPRESSAVG: 45962500 4.30448 -2.66283 -15.1376 -7.63158 -9.82582 -5.52405 -18.1326 -8.08756 20.2961 TIMING: 45962500 CPU: 70443.8, 0.00966952/step Wall: 70443.8, 0.00966952/step, 10.8446 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45962500 1925.9270 10515.8284 6895.4019 85.9763 -81285.0348 355.4396 0.0000 0.0000 24614.0529 -36892.4087 312.7986 -61506.4616 -36705.2554 311.3065 -353.7545 -333.3861 349219.7470 5.2029 4.9249 LDB: ============= START OF LOAD BALANCING ============== 70446 LDB: ============== END OF LOAD BALANCING =============== 70446 LDB: =============== DONE WITH MIGRATION ================ 70446 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70446.4 LDB: Largest compute 2966 load 0.042207 is 12.8% of average load 0.330718 LDB: Average compute 0.012464 is 3.8% of average load 0.330718 LDB: TIME 70446.4 LOAD: AVG 0.330718 MAX 0.356628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70446.4 LOAD: AVG 0.330718 MAX 0.356628 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70446.4 LOAD: AVG 0.330718 MAX 0.349648 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70446.4 LDB: =============== DONE WITH MIGRATION ================ 70446.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45963000 38.3839 -254.546 -327.759 -254.546 -406.466 -136.528 -327.759 -136.528 215.04 GPRESSURE: 45963000 96.1087 -291.534 -334.379 -304.617 -289.416 -88.2184 -358.085 -50.3038 149.292 PRESSAVG: 45963000 26.139 -10.712 42.7475 -10.712 -22.5574 -28.7905 42.7475 -28.7905 -3.7239 GPRESSAVG: 45963000 26.6188 -10.5139 42.1293 -13.4426 -21.3714 -27.3971 38.7208 -30.252 -5.27795 TIMING: 45963000 CPU: 70448.7, 0.00974529/step Wall: 70448.7, 0.00974529/step, 10.9283 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45963000 1917.9561 10497.5920 6972.8322 89.4353 -81330.0796 512.1729 0.0000 0.0000 24352.2739 -36987.8173 309.4719 -61340.0912 -36813.3001 312.0668 -51.0139 -14.6721 350210.7299 -0.0474 -0.0102 PRESSURE: 45963500 -271.423 -441.74 90.4902 -441.74 457.533 94.4584 90.4902 94.4584 100.744 GPRESSURE: 45963500 -323.925 -319.94 68.8187 -409.263 437.38 176.789 7.19254 -71.2398 222.334 PRESSAVG: 45963500 -6.60841 -26.9756 17.5382 -26.9756 47.7405 -19.6998 17.5382 -19.6998 -11.7979 GPRESSAVG: 45963500 -7.73161 -28.2822 15.6748 -26.7284 47.8732 -21.1484 18.0716 -19.5381 -10.4063 TIMING: 45963500 CPU: 70453.5, 0.00970659/step Wall: 70453.5, 0.00970659/step, 10.8835 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45963500 1859.6417 10480.7690 6857.2877 77.3351 -81209.3857 537.1899 0.0000 0.0000 24431.9191 -36965.2432 310.4840 -61397.1623 -36786.8515 310.8562 95.6178 111.9295 350043.0968 9.7781 9.9118 PRESSURE: 45964000 -267.827 -38.1964 203.306 -38.1964 -71.1453 -1.12051 203.306 -1.12051 277.348 GPRESSURE: 45964000 -134.102 -2.12984 91.5641 -211.271 -123.517 5.5303 167.155 -9.682 224.484 PRESSAVG: 45964000 3.53744 -64.1955 28.8685 -64.1955 64.917 -6.20205 28.8685 -6.20205 20.6949 GPRESSAVG: 45964000 3.2617 -62.825 28.256 -63.6215 64.5994 -5.02182 30.239 -4.11166 20.3003 TIMING: 45964000 CPU: 70458.4, 0.00981094/step Wall: 70458.4, 0.00981094/step, 10.9992 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45964000 1901.0804 10459.4281 6871.6327 79.7402 -81324.4734 520.6662 0.0000 0.0000 24399.2752 -37092.6506 310.0692 -61491.9257 -36908.6040 311.5618 -20.5412 -11.0450 349125.6621 29.7164 29.3871 LDB: ============= START OF LOAD BALANCING ============== 70461.6 LDB: ============== END OF LOAD BALANCING =============== 70461.6 LDB: =============== DONE WITH MIGRATION ================ 70461.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70462 LDB: Largest compute 2630 load 0.043181 is 13.0% of average load 0.330941 LDB: Average compute 0.012470 is 3.8% of average load 0.330941 LDB: TIME 70462 LOAD: AVG 0.330941 MAX 0.366907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70462 LOAD: AVG 0.330941 MAX 0.366907 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70462 LOAD: AVG 0.330941 MAX 0.350087 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70462 LDB: =============== DONE WITH MIGRATION ================ 70462 Info: useSync: 1 useProxySync: 0 PRESSURE: 45964500 14.8163 68.0384 254.165 68.0384 -483.801 72.1677 254.165 72.1677 -536.733 GPRESSURE: 45964500 -64.1605 327.376 164.558 -107.38 -405.975 110.258 136.329 -42.9576 -493.52 PRESSAVG: 45964500 -19.1298 1.72062 103.087 1.72062 -27.1299 -23.6629 103.087 -23.6629 -0.822 GPRESSAVG: 45964500 -18.2811 3.04955 103.609 0.284533 -27.0402 -22.2016 99.669 -24.8643 -1.06401 TIMING: 45964500 CPU: 70463.3, 0.00980158/step Wall: 70463.3, 0.00980158/step, 10.9873 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45964500 1940.0091 10387.3984 6872.3048 89.1259 -81483.4569 602.3194 0.0000 0.0000 24371.5547 -37220.7446 309.7169 -61592.2994 -37048.2048 310.0103 -335.2394 -321.2185 351432.8913 -15.6939 -15.4618 WRITING COORDINATES TO DCD FILE AT STEP 45965000 WRITING COORDINATES TO RESTART FILE AT STEP 45965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45965000 -75.205 142.027 -295.116 142.027 -13.0905 13.2771 -295.116 13.2771 -650.87 GPRESSURE: 45965000 -23.7349 84.9507 -240.865 130.008 -90.4897 -111.765 -436.24 88.3339 -610.409 PRESSAVG: 45965000 21.8845 -40.8195 -20.529 -40.8195 -17.966 5.77793 -20.529 5.77793 18.6274 GPRESSAVG: 45965000 22.2191 -39.674 -19.7852 -38.6607 -17.9306 4.58449 -21.004 7.38063 19.5473 TIMING: 45965000 CPU: 70468.2, 0.00971022/step Wall: 70468.2, 0.00971022/step, 10.8835 hours remaining, 3951.605469 MB of memory 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 1921.0025 10499.3500 6884.0462 92.2498 -81627.6922 650.3559 0.0000 0.0000 24427.6243 -37153.0635 310.4294 -61580.6878 -36974.2284 309.4006 -246.3885 -241.5444 350171.9333 7.5153 7.9453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45965000 PRESSURE: 45965500 -218.457 48.3663 99.802 48.3663 -343.544 -315.037 99.802 -315.037 -133.866 GPRESSURE: 45965500 -288.66 17.9238 -8.30282 -53.9038 -382.691 -334.068 113.577 -190.038 55.0526 PRESSAVG: 45965500 -1.03509 -49.8073 85.5377 -49.8073 18.9891 26.2709 85.5377 26.2709 26.431 GPRESSAVG: 45965500 -3.2112 -48.962 82.6571 -50.7736 19.178 26.1026 88.2945 26.8613 27.6279 TIMING: 45965500 CPU: 70473.1, 0.00977136/step Wall: 70473.1, 0.00977136/step, 10.9507 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45965500 1883.2090 10389.9679 6890.7618 79.8246 -82018.1953 866.9878 0.0000 0.0000 24595.3139 -37312.1304 312.5604 -61907.4442 -37129.5242 310.0928 -231.9552 -205.4327 350348.9932 14.7950 14.5316 LDB: ============= START OF LOAD BALANCING ============== 70477.2 LDB: ============== END OF LOAD BALANCING =============== 70477.2 LDB: =============== DONE WITH MIGRATION ================ 70477.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70477.6 LDB: Largest compute 2527 load 0.045086 is 13.6% of average load 0.330876 LDB: Average compute 0.012463 is 3.8% of average load 0.330876 LDB: TIME 70477.6 LOAD: AVG 0.330876 MAX 0.352452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70477.6 LOAD: AVG 0.330876 MAX 0.352452 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70477.6 LOAD: AVG 0.330876 MAX 0.349355 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70477.6 LDB: =============== DONE WITH MIGRATION ================ 70477.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45966000 -120.641 -167.319 -344.483 -167.319 80.6151 -128.057 -344.483 -128.057 -564.539 GPRESSURE: 45966000 -12.745 -30.6489 -277.834 -99.4313 -100.719 -60.601 -335.667 -316.692 -501.74 PRESSAVG: 45966000 32.6403 -51.0948 6.17872 -51.0948 -7.69782 24.7304 6.17872 24.7304 -1.55525 GPRESSAVG: 45966000 33.3506 -53.1265 7.27587 -50.1868 -7.53188 28.0624 7.28638 22.362 -0.308044 TIMING: 45966000 CPU: 70478, 0.00980394/step Wall: 70478, 0.00980394/step, 10.9859 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45966000 1988.1819 10579.0336 6926.9784 93.8818 -81710.1481 659.9701 0.0000 0.0000 24306.6395 -37155.4628 308.8919 -61462.1023 -36985.6690 310.5344 -201.5217 -205.0679 350580.6295 7.7957 8.5036 PRESSURE: 45966500 -781.479 349.528 -186.553 349.528 310.059 404.121 -186.553 404.121 -187.631 GPRESSURE: 45966500 -717.104 124.204 -153.8 269.483 170.09 396.297 -103.613 441.968 -88.3106 PRESSAVG: 45966500 -48.3808 -18.5585 -2.01127 -18.5585 47.3252 26.2549 -2.01127 26.2549 22.3748 GPRESSAVG: 45966500 -47.8214 -17.1024 -3.3929 -19.1107 47.2015 24.7013 -1.15881 28.2588 21.3904 TIMING: 45966500 CPU: 70482.8, 0.00970561/step Wall: 70482.8, 0.00970561/step, 10.8743 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45966500 1913.8952 10388.0751 6901.7563 101.2379 -81556.1051 530.1115 0.0000 0.0000 24086.0298 -37634.9993 306.0884 -61721.0291 -37454.3153 309.6793 -219.6835 -211.7747 350543.8872 7.1064 6.9235 PRESSURE: 45967000 -32.6348 -1.99142 -172.167 -1.99142 -308.929 118.756 -172.167 118.756 -539.22 GPRESSURE: 45967000 38.7387 59.6626 -196.978 -29.147 -128.084 37.902 -261.942 352.774 -632.127 PRESSAVG: 45967000 -71.392 40.519 -55.6912 40.519 51.0417 18.3214 -55.6912 18.3214 -12.8377 GPRESSAVG: 45967000 -71.9699 40.9608 -56.171 40.3792 51.1537 20.2494 -55.529 17.9641 -11.8229 TIMING: 45967000 CPU: 70487.7, 0.0097931/step Wall: 70487.7, 0.0097931/step, 10.971 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45967000 1902.4348 10323.7918 6850.3411 90.9509 -81664.6450 591.8020 0.0000 0.0000 24400.4384 -37504.8860 310.0839 -61905.3244 -37327.4063 307.6620 -293.5946 -240.4907 348929.2885 -11.0627 -10.8797 LDB: ============= START OF LOAD BALANCING ============== 70492.8 LDB: ============== END OF LOAD BALANCING =============== 70492.8 LDB: =============== DONE WITH MIGRATION ================ 70492.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70493.2 LDB: Largest compute 2632 load 0.042959 is 13.0% of average load 0.331073 LDB: Average compute 0.012465 is 3.8% of average load 0.331073 LDB: TIME 70493.2 LOAD: AVG 0.331073 MAX 0.358638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70493.2 LOAD: AVG 0.331073 MAX 0.358638 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70493.2 LOAD: AVG 0.331073 MAX 0.350713 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70493.2 LDB: =============== DONE WITH MIGRATION ================ 70493.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45967500 -187.354 148.621 47.5941 148.621 133.981 -63.1995 47.5941 -63.1995 295.165 GPRESSURE: 45967500 -190.387 212.195 -16.6544 -35.2559 123.22 -76.8164 92.9892 49.3419 402.765 PRESSAVG: 45967500 -22.3054 29.2662 -52.5457 29.2662 15.3444 39.6703 -52.5457 39.6703 -6.30545 GPRESSAVG: 45967500 -23.0209 29.3212 -50.9904 30.9988 15.1156 38.0001 -54.6463 40.4168 -6.89592 TIMING: 45967500 CPU: 70492.6, 0.00974319/step Wall: 70492.6, 0.00974319/step, 10.9137 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45967500 1857.4810 10347.1692 6889.4740 97.6032 -81506.5685 688.8969 0.0000 0.0000 24353.2130 -37272.7313 309.4838 -61625.9443 -37104.7062 308.6926 80.5972 111.8662 350818.3804 -4.4222 -4.9337 PRESSURE: 45968000 232.951 216.527 330.219 216.527 -337.664 181.428 330.219 181.428 279.049 GPRESSURE: 45968000 238.548 173.628 496.674 169.905 -196.844 195.983 313.203 156.11 178.959 PRESSAVG: 45968000 -4.52492 18.2778 30.8267 18.2778 -51.8707 49.3033 30.8267 49.3033 -28.4345 GPRESSAVG: 45968000 -5.03649 17.75 31.7405 19.618 -52.3846 49.8533 31.7933 48.657 -28.8157 TIMING: 45968000 CPU: 70497.4, 0.00968905/step Wall: 70497.4, 0.00968905/step, 10.8517 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45968000 1915.5648 10432.2888 6913.5520 89.1763 -81629.3727 612.5923 0.0000 0.0000 24510.6824 -37155.5161 311.4849 -61666.1984 -36973.5155 309.6537 58.1118 73.5545 348739.6039 -28.2767 -28.7456 PRESSURE: 45968500 -30.6673 -12.0517 161.42 -12.0517 137.296 -36.9274 161.42 -36.9274 -393.738 GPRESSURE: 45968500 -74.9388 -47.5723 186.302 -0.727147 200.338 -9.77416 165.746 -160.847 -343.723 PRESSAVG: 45968500 -2.01642 -32.2819 -43.5266 -32.2819 35.6271 26.6996 -43.5266 26.6996 -42.3417 GPRESSAVG: 45968500 -0.556344 -32.3879 -43.7527 -33.1226 35.6412 26.9808 -43.9989 27.6199 -41.9749 TIMING: 45968500 CPU: 70502.3, 0.00965868/step Wall: 70502.3, 0.00965868/step, 10.8164 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45968500 1913.4339 10440.8093 6864.4465 82.1394 -81114.1749 302.0545 0.0000 0.0000 24470.9883 -37040.3029 310.9805 -61511.2913 -36851.9165 310.6868 -95.7032 -72.7749 349959.4715 -2.9103 -2.2967 LDB: ============= START OF LOAD BALANCING ============== 70508.3 LDB: ============== END OF LOAD BALANCING =============== 70508.3 LDB: =============== DONE WITH MIGRATION ================ 70508.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70508.7 LDB: Largest compute 127 load 0.041589 is 12.6% of average load 0.330477 LDB: Average compute 0.012513 is 3.8% of average load 0.330477 LDB: TIME 70508.7 LOAD: AVG 0.330477 MAX 0.354422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70508.7 LOAD: AVG 0.330477 MAX 0.354422 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70508.7 LOAD: AVG 0.330477 MAX 0.349903 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70508.7 LDB: =============== DONE WITH MIGRATION ================ 70508.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45969000 -343.105 -363.25 127.049 -363.25 461.061 197.932 127.049 197.932 233.83 GPRESSURE: 45969000 -337.636 -166.546 235.478 -279.998 433.861 253.379 36.4965 21.7109 246.45 PRESSAVG: 45969000 39.6372 57.0575 11.1835 57.0575 -12.403 -19.0222 11.1835 -19.0222 18.0668 GPRESSAVG: 45969000 40.4652 57.8679 12.5952 57.9175 -11.1182 -18.2915 8.72927 -19.2817 16.2994 TIMING: 45969000 CPU: 70507.1, 0.00974056/step Wall: 70507.1, 0.00974056/step, 10.9067 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45969000 1863.3839 10469.2228 6870.4627 92.1032 -81648.2758 650.3313 0.0000 0.0000 24361.7555 -37341.0163 309.5924 -61702.7718 -37159.5882 310.2803 117.2622 114.2249 349060.7662 15.1003 15.2155 PRESSURE: 45969500 287.008 -60.69 41.6183 -60.69 -610.218 -110.234 41.6183 -110.234 23.3516 GPRESSURE: 45969500 233.367 -70.0419 26.7701 -4.20942 -669.311 -1.62407 73.8203 4.60058 149.758 PRESSAVG: 45969500 -36.3498 41.8592 -20.3695 41.8592 45.5095 -18.5757 -20.3695 -18.5757 -8.78735 GPRESSAVG: 45969500 -36.8742 42.9432 -22.5056 41.8112 46.1122 -19.6976 -17.2253 -16.9518 -6.61972 TIMING: 45969500 CPU: 70512, 0.00962832/step Wall: 70512, 0.00962831/step, 10.7797 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45969500 1905.5412 10353.8776 6872.0194 90.6775 -81753.5924 750.5765 0.0000 0.0000 24450.0757 -37330.8245 310.7147 -61780.9002 -37149.9630 310.0304 -99.9529 -95.3955 350658.6927 0.1241 0.8727 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 -392.049 182.87 -191.352 182.87 -185.659 -296.943 -191.352 -296.943 -559.233 GPRESSURE: 45970000 -493.332 236.235 -246.25 280.892 -129.301 -260.364 -132.257 -396.319 -497.495 PRESSAVG: 45970000 -40.7626 -0.481841 -22.5165 -0.481841 9.9249 50.2751 -22.5165 50.2751 3.57269 GPRESSAVG: 45970000 -40.2726 -2.02439 -23.4217 -0.455058 12.0166 50.5026 -24.6514 48.0878 4.12076 TIMING: 45970000 CPU: 70516.8, 0.00964137/step Wall: 70516.8, 0.00964138/step, 10.793 hours remaining, 3951.605469 MB of memory 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 1933.9906 10300.9565 6901.1589 98.9483 -81436.7461 487.3392 0.0000 0.0000 24357.3847 -37356.9679 309.5368 -61714.3526 -37180.0272 309.7926 -378.9801 -373.3761 349009.9067 -9.0883 -8.0451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45970000 PRESSURE: 45970500 -43.3326 -12.1437 76.3732 -12.1437 -439.366 502.203 76.3732 502.203 311.505 GPRESSURE: 45970500 27.0378 100.539 168.069 -86.4079 -457.094 299.389 -1.04514 391.835 272.515 PRESSAVG: 45970500 52.0546 55.2894 2.21406 55.2894 -41.7959 26.216 2.21406 26.216 -2.45692 GPRESSAVG: 45970500 53.6363 54.7917 3.33757 56.818 -43.275 25.5335 2.30485 29.5419 -0.652973 TIMING: 45970500 CPU: 70521.6, 0.00962992/step Wall: 70521.6, 0.00962992/step, 10.7788 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45970500 1909.4518 10460.2005 6918.5754 96.0697 -81614.0321 622.4809 0.0000 0.0000 24366.2638 -37240.9900 309.6497 -61607.2538 -37056.8932 309.9747 -57.0644 -52.5136 349951.2029 2.6006 3.2361 LDB: ============= START OF LOAD BALANCING ============== 70523.8 LDB: ============== END OF LOAD BALANCING =============== 70523.8 LDB: =============== DONE WITH MIGRATION ================ 70523.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70524.2 LDB: Largest compute 140 load 0.044304 is 13.4% of average load 0.331097 LDB: Average compute 0.012483 is 3.8% of average load 0.331097 LDB: TIME 70524.2 LOAD: AVG 0.331097 MAX 0.36376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70524.2 LOAD: AVG 0.331097 MAX 0.36376 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70524.2 LOAD: AVG 0.331097 MAX 0.348451 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70524.2 LDB: =============== DONE WITH MIGRATION ================ 70524.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45971000 -59.9471 -153.581 100.639 -153.581 -326.011 -318.293 100.639 -318.293 229.628 GPRESSURE: 45971000 -186.06 -203.99 -83.1576 -133.298 -317.82 -298.465 127.378 -164.193 369.584 PRESSAVG: 45971000 3.2653 69.4471 34.0952 69.4471 -40.9179 -5.73459 34.0952 -5.73459 -4.39336 GPRESSAVG: 45971000 4.60227 68.356 33.6318 69.8699 -40.4295 -6.71882 35.9726 -6.45187 -3.3298 TIMING: 45971000 CPU: 70526.5, 0.00977442/step Wall: 70526.5, 0.00977442/step, 10.9392 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45971000 1929.8340 10487.9697 6866.0247 95.6302 -81628.9211 659.7909 0.0000 0.0000 24476.0913 -37113.5802 311.0454 -61589.6716 -36935.8028 310.3263 -52.1099 -44.7652 348898.7337 -14.0153 -13.0523 PRESSURE: 45971500 239.174 20.1767 -188.585 20.1767 170.448 -119.829 -188.585 -119.829 -2.51465 GPRESSURE: 45971500 194.825 126.209 -228.851 189.718 303.878 -93.6406 -217.778 -98.8383 -46.2341 PRESSAVG: 45971500 -5.42341 49.4185 9.49252 49.4185 19.3931 15.9465 9.49252 15.9465 18.9318 GPRESSAVG: 45971500 -4.75543 52.2366 10.2176 48.4347 18.3668 17.0186 8.91457 13.9858 17.505 TIMING: 45971500 CPU: 70531.3, 0.00973459/step Wall: 70531.3, 0.00973459/step, 10.8933 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45971500 1940.5211 10378.1678 6879.7718 92.7878 -81648.9498 716.5960 0.0000 0.0000 24528.1912 -37112.9141 311.7074 -61641.1053 -36929.7870 311.8823 135.7024 150.8230 349401.7653 10.9672 10.3721 PRESSURE: 45972000 -502.656 174.464 -256.526 174.464 -204.771 -108.11 -256.526 -108.11 437.052 GPRESSURE: 45972000 -494.118 108.559 -304.276 189.739 -222.999 -154.865 -207.358 -217.783 503.075 PRESSAVG: 45972000 50.646 -59.6664 32.5895 -59.6664 -14.0666 23.5257 32.5895 23.5257 7.87525 GPRESSAVG: 45972000 49.7964 -57.205 33.047 -59.7971 -12.0334 22.2219 32.3128 23.9568 7.39584 TIMING: 45972000 CPU: 70536.2, 0.00970644/step Wall: 70536.2, 0.00970644/step, 10.8604 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45972000 1879.5453 10522.9551 6902.8255 88.8259 -81489.7456 524.4656 0.0000 0.0000 24338.6119 -37232.5162 309.2982 -61571.1281 -37057.2497 309.9277 -90.1248 -71.3473 350024.5493 14.8182 15.0529 LDB: ============= START OF LOAD BALANCING ============== 70539.4 LDB: ============== END OF LOAD BALANCING =============== 70539.4 LDB: =============== DONE WITH MIGRATION ================ 70539.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70539.8 LDB: Largest compute 2630 load 0.042367 is 12.8% of average load 0.329918 LDB: Average compute 0.012462 is 3.8% of average load 0.329918 LDB: TIME 70539.8 LOAD: AVG 0.329918 MAX 0.355939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70539.8 LOAD: AVG 0.329918 MAX 0.355939 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70539.8 LOAD: AVG 0.329918 MAX 0.348943 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70539.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70539.8 PRESSURE: 45972500 -247.086 157.75 171.564 157.75 126.658 70.6463 171.564 70.6463 -249.711 GPRESSURE: 45972500 -189.675 -64.7412 34.4875 -182.45 175.366 133.052 143.224 206.264 -218.561 PRESSAVG: 45972500 1.71537 11.8849 7.33056 11.8849 22.111 -1.49991 7.33056 -1.49991 -0.317922 GPRESSAVG: 45972500 3.14474 13.5282 6.6962 13.1636 22.4825 0.826552 8.96421 -2.70168 -0.175053 TIMING: 45972500 CPU: 70541.1, 0.00977305/step Wall: 70541.1, 0.00977305/step, 10.9336 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45972500 1862.0309 10446.4799 6905.5132 98.9322 -81529.1325 468.1588 0.0000 0.0000 24494.6317 -37253.3858 311.2810 -61748.0175 -37070.3915 310.3828 -123.3795 -77.6233 350682.2817 7.8362 8.4841 PRESSURE: 45973000 449.985 -112.646 48.637 -112.646 295.512 149.026 48.637 149.026 -77.4284 GPRESSURE: 45973000 571.079 -244.63 -56.2865 -126.683 248.62 40.5727 -16.6872 294.582 -78.6865 PRESSAVG: 45973000 -2.75371 -95.8947 -0.211828 -95.8947 6.64034 2.90808 -0.211828 2.90808 -41.4829 GPRESSAVG: 45973000 -0.936054 -95.1864 -0.840474 -96.4772 7.66567 2.5262 1.04905 5.03384 -42.9698 TIMING: 45973000 CPU: 70545.9, 0.00973083/step Wall: 70545.9, 0.00973083/step, 10.885 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45973000 1882.3881 10450.0399 6894.9315 89.4821 -81567.3301 745.1514 0.0000 0.0000 24266.6797 -37238.6574 308.3841 -61505.3371 -37064.2135 310.5315 222.6894 247.0039 348389.5944 -12.5321 -12.0800 PRESSURE: 45973500 635.13 -13.8651 46.0417 -13.8651 369.677 226.067 46.0417 226.067 505.734 GPRESSURE: 45973500 521.744 -126.364 -17.786 -9.08002 560.802 157.182 63.8695 131.882 482.012 PRESSAVG: 45973500 12.9569 49.5185 46.1736 49.5185 25.2664 -14.4163 46.1736 -14.4163 -1.21799 GPRESSAVG: 45973500 12.8008 51.3055 45.0574 49.8952 24.3673 -14.2857 44.9712 -13.5527 0.259035 TIMING: 45973500 CPU: 70550.8, 0.00965385/step Wall: 70550.8, 0.00965385/step, 10.7976 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45973500 1864.1840 10317.2123 6915.0391 98.1207 -81743.7933 933.0032 0.0000 0.0000 24387.9639 -37228.2701 309.9254 -61616.2340 -37054.7475 308.6971 503.5140 521.5192 349059.4491 12.3351 12.4757 LDB: ============= START OF LOAD BALANCING ============== 70554.9 LDB: ============== END OF LOAD BALANCING =============== 70554.9 LDB: =============== DONE WITH MIGRATION ================ 70554.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70555.3 LDB: Largest compute 2547 load 0.042506 is 12.9% of average load 0.329139 LDB: Average compute 0.012453 is 3.8% of average load 0.329139 LDB: TIME 70555.3 LOAD: AVG 0.329139 MAX 0.353509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70555.3 LOAD: AVG 0.329139 MAX 0.353509 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70555.3 LOAD: AVG 0.329139 MAX 0.348364 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70555.3 LDB: =============== DONE WITH MIGRATION ================ 70555.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45974000 -370.897 -91.4008 -453.148 -91.4008 -311.343 54.7757 -453.148 54.7757 2.55384 GPRESSURE: 45974000 -371.918 -72.2033 -401.291 -97.5194 -408.351 213.556 -436.163 98.3405 97.236 PRESSAVG: 45974000 3.24984 -19.5739 -14.8472 -19.5739 10.021 16.4885 -14.8472 16.4885 8.23145 GPRESSAVG: 45974000 3.55453 -20.1622 -15.1669 -19.678 10.612 18.201 -14.189 17.5255 7.5764 TIMING: 45974000 CPU: 70555.6, 0.00968883/step Wall: 70555.6, 0.00968883/step, 10.8353 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45974000 1926.5873 10433.4805 6912.6830 101.0024 -81687.4249 691.8295 0.0000 0.0000 24338.8609 -37282.9813 309.3014 -61621.8421 -37113.4557 309.5379 -226.5621 -227.6776 350069.8540 7.1674 7.2476 PRESSURE: 45974500 413.439 289.395 520.469 289.395 343.782 -170.618 520.469 -170.618 845.43 GPRESSURE: 45974500 453.486 336.023 502.802 309.108 424.991 -192.634 263.626 -55.6027 840.364 PRESSAVG: 45974500 -61.4805 33.0843 6.79888 33.0843 39.3156 -26.1576 6.79888 -26.1576 2.4075 GPRESSAVG: 45974500 -60.7643 30.0674 7.03888 35.0435 41.7125 -26.5431 4.36713 -26.3134 2.26958 TIMING: 45974500 CPU: 70560.5, 0.00972787/step Wall: 70560.5, 0.00972787/step, 10.8777 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45974500 1896.4878 10422.9254 6878.6998 88.5363 -81420.1841 531.2559 0.0000 0.0000 24258.1390 -37344.1399 308.2756 -61602.2789 -37170.9820 309.4922 534.2171 572.9470 347858.6557 -6.5858 -5.5941 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 -669.599 145.233 219.476 145.233 -378.414 6.55773 219.476 6.55773 256.77 GPRESSURE: 45975000 -606.272 237.469 345.934 240.419 -463.186 -38.7961 289.122 -29.8865 376.468 PRESSAVG: 45975000 -34.71 59.7702 40.4533 59.7702 -11.0646 -51.9054 40.4533 -51.9054 -7.55488 GPRESSAVG: 45975000 -32.5714 61.1987 41.3788 62.9644 -11.1815 -51.4897 41.6333 -52.8358 -6.37352 TIMING: 45975000 CPU: 70565.3, 0.00968653/step Wall: 70565.3, 0.00968653/step, 10.8301 hours remaining, 3951.605469 MB of memory 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 1878.1144 10413.8169 6840.8221 83.3230 -81117.2471 367.8670 0.0000 0.0000 24339.0856 -37194.2181 309.3043 -61533.3037 -37011.4476 309.4756 -263.7477 -230.9966 349107.6611 -17.7765 -16.7088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45975000 LDB: ============= START OF LOAD BALANCING ============== 70570.4 LDB: ============== END OF LOAD BALANCING =============== 70570.4 LDB: =============== DONE WITH MIGRATION ================ 70570.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70570.8 LDB: Largest compute 2514 load 0.042076 is 12.8% of average load 0.329210 LDB: Average compute 0.012466 is 3.8% of average load 0.329210 LDB: TIME 70570.8 LOAD: AVG 0.32921 MAX 0.356925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70570.8 LOAD: AVG 0.32921 MAX 0.356925 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70570.8 LOAD: AVG 0.32921 MAX 0.347475 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70570.8 LDB: =============== DONE WITH MIGRATION ================ 70570.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45975500 70.9709 -115.76 -175.364 -115.76 -309.65 -278.035 -175.364 -278.035 -905.638 GPRESSURE: 45975500 40.378 96.9701 -197.322 -104.856 -349.542 -343.417 -134.221 -363.815 -738.362 PRESSAVG: 45975500 30.0865 53.0174 32.813 53.0174 -15.7184 -80.9288 32.813 -80.9288 -9.29346 GPRESSAVG: 45975500 28.9969 51.9124 32.6748 52.9295 -14.6332 -79.8444 32.9559 -79.9558 -9.12053 TIMING: 45975500 CPU: 70570.2, 0.00974402/step Wall: 70570.2, 0.00974402/step, 10.893 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45975500 1893.9880 10606.0212 6860.1736 89.0289 -81253.4229 472.6096 0.0000 0.0000 24504.4808 -36827.1208 311.4061 -61331.6016 -36657.2929 311.4056 -381.4390 -349.1755 350873.2702 1.6915 1.7477 PRESSURE: 45976000 -545 184.153 144.285 184.153 -397.212 479.767 144.285 479.767 -173.668 GPRESSURE: 45976000 -428.489 250.609 47.626 158.872 -218.376 578.975 130.319 444.698 -377.285 PRESSAVG: 45976000 -27.2286 -35.4635 -23.7904 -35.4635 -28.3127 26.7929 -23.7904 26.7929 -49.3477 GPRESSAVG: 45976000 -26.3188 -36.9432 -25.2572 -35.7714 -28.7985 27.2077 -25.6764 28.4988 -49.1041 TIMING: 45976000 CPU: 70575, 0.00967813/step Wall: 70575, 0.00967813/step, 10.818 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45976000 1950.1735 10416.1743 6902.2809 94.7796 -81358.7043 537.5094 0.0000 0.0000 24529.0545 -36928.7322 311.7184 -61457.7867 -36751.2914 311.5183 -371.9604 -341.3833 350627.6231 -34.9630 -34.7405 PRESSURE: 45976500 -72.35 -375.866 315.699 -375.866 72.1756 -35.5535 315.699 -35.5535 658.749 GPRESSURE: 45976500 -36.8737 -369.14 289.301 -365.748 225.924 264.001 174.516 -17.7887 502.269 PRESSAVG: 45976500 18.4517 -23.9557 2.82893 -23.9557 -30.7876 -0.811136 2.82893 -0.811136 -1.84496 GPRESSAVG: 45976500 19.0433 -25.1331 1.58596 -24.4458 -31.8005 -0.233248 3.28988 -0.226263 -2.6869 TIMING: 45976500 CPU: 70579.9, 0.0096357/step Wall: 70579.9, 0.0096357/step, 10.7692 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45976500 1903.1041 10449.7209 6849.2869 99.6410 -81705.7037 777.7987 0.0000 0.0000 24590.6715 -37035.4805 312.5015 -61626.1521 -36857.5527 311.3714 219.5248 230.4399 350764.8345 -4.7270 -5.1480 LDB: ============= START OF LOAD BALANCING ============== 70585.9 LDB: ============== END OF LOAD BALANCING =============== 70585.9 LDB: =============== DONE WITH MIGRATION ================ 70585.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70586.3 LDB: Largest compute 2629 load 0.041759 is 12.6% of average load 0.331044 LDB: Average compute 0.012461 is 3.8% of average load 0.331044 LDB: TIME 70586.3 LOAD: AVG 0.331044 MAX 0.357268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70586.3 LOAD: AVG 0.331044 MAX 0.357268 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70586.3 LOAD: AVG 0.331044 MAX 0.350216 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70586.3 LDB: =============== DONE WITH MIGRATION ================ 70586.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45977000 -295.231 -21.3346 -124.807 -21.3346 400.532 -150.645 -124.807 -150.645 182.422 GPRESSURE: 45977000 19.3806 -106.445 -167.062 -106.257 248.613 -262.899 32.9277 -20.8039 164.683 PRESSAVG: 45977000 30.8279 -20.0104 -0.859366 -20.0104 -40.5665 -28.0933 -0.859366 -28.0933 14.6915 GPRESSAVG: 45977000 30.2614 -21.8889 0.988058 -20.2553 -39.8464 -27.9342 2.05822 -28.2039 14.3237 TIMING: 45977000 CPU: 70584.7, 0.00971363/step Wall: 70584.7, 0.00971363/step, 10.855 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45977000 1892.8902 10536.6254 6906.5732 94.9958 -81354.0242 561.5106 0.0000 0.0000 24563.9557 -36797.4733 312.1619 -61361.4289 -36616.7045 311.4791 95.9074 144.2255 350237.7741 1.6510 1.5796 PRESSURE: 45977500 -132.795 81.2358 99.1451 81.2358 -304.633 102.795 99.1451 102.795 -219.709 GPRESSURE: 45977500 -23.9675 223.636 122.792 -31.0223 -282.308 155.833 102.919 266.536 -347.014 PRESSAVG: 45977500 22.8032 37.8507 14.2545 37.8507 -9.01231 -60.4834 14.2545 -60.4834 19.0411 GPRESSAVG: 45977500 23.3931 38.4568 13.7686 36.8426 -8.44892 -59.8662 14.9051 -59.5443 19.3255 TIMING: 45977500 CPU: 70589.5, 0.00965031/step Wall: 70589.5, 0.00965031/step, 10.7829 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45977500 1918.3941 10506.2954 6867.7500 89.3292 -81086.5785 396.7834 0.0000 0.0000 24453.8139 -36854.2124 310.7622 -61308.0263 -36676.6876 311.2358 -219.0457 -217.7631 349940.2650 10.9440 11.4232 PRESSURE: 45978000 64.8084 -195.65 164.013 -195.65 -428.739 -52.881 164.013 -52.881 148.604 GPRESSURE: 45978000 213.896 -246.897 44.0638 -190.359 -379.903 -83.4926 56.4843 19.948 -27.3442 PRESSAVG: 45978000 13.7721 -15.123 -25.5884 -15.123 0.425942 -6.68779 -25.5884 -6.68779 -6.19961 GPRESSAVG: 45978000 13.763 -17.0555 -24.4528 -13.9006 -0.17927 -9.11486 -25.4842 -6.73283 -5.97862 TIMING: 45978000 CPU: 70594.4, 0.00964091/step Wall: 70594.4, 0.00964092/step, 10.771 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45978000 1879.0677 10481.2438 6913.4752 103.3645 -81437.3506 633.1843 0.0000 0.0000 24325.6292 -37101.3860 309.1333 -61427.0152 -36929.5571 310.8097 -71.7754 -64.4505 350443.6823 2.6662 2.5350 PRESSURE: 45978500 -5.22312 -72.0489 195.902 -72.0489 130.271 102.823 195.902 102.823 -76.3597 GPRESSURE: 45978500 -76.9674 218.878 106.028 -323.178 183.664 251.575 240.509 47.1813 22.2218 PRESSAVG: 45978500 24.014 12.9297 -14.5545 12.9297 12.4911 4.13782 -14.5545 4.13782 18.7778 GPRESSAVG: 45978500 25.0351 12.9137 -16.6975 15.3261 12.1735 3.90219 -15.1759 3.69396 18.2509 TIMING: 45978500 CPU: 70599.2, 0.00973577/step Wall: 70599.2, 0.00973577/step, 10.8757 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45978500 1872.3403 10494.4679 6868.5252 94.5163 -81244.2746 424.4948 0.0000 0.0000 24637.5469 -36852.3832 313.0972 -61489.9301 -36681.4146 310.8236 16.2295 42.9726 349643.0903 18.4276 18.4865 LDB: ============= START OF LOAD BALANCING ============== 70601.4 LDB: ============== END OF LOAD BALANCING =============== 70601.4 LDB: =============== DONE WITH MIGRATION ================ 70601.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70601.8 LDB: Largest compute 2514 load 0.041183 is 12.5% of average load 0.330006 LDB: Average compute 0.012463 is 3.8% of average load 0.330006 LDB: TIME 70601.8 LOAD: AVG 0.330006 MAX 0.356735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70601.8 LOAD: AVG 0.330006 MAX 0.356735 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70601.8 LOAD: AVG 0.330006 MAX 0.348847 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70601.8 LDB: =============== DONE WITH MIGRATION ================ 70601.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45979000 -456.952 -86.8936 -223.018 -86.8936 -129.984 -103.148 -223.018 -103.148 692.692 GPRESSURE: 45979000 -388.832 -67.8672 -114.47 -131.832 -61.2525 -102.097 -155.726 26.1264 644.268 PRESSAVG: 45979000 25.452 14.2644 -37.3287 14.2644 -55.6007 -21.736 -37.3287 -21.736 7.90015 GPRESSAVG: 45979000 26.9544 13.0666 -34.7713 14.8475 -55.4191 -20.0218 -37.509 -21.5267 8.91263 TIMING: 45979000 CPU: 70604.1, 0.00970333/step Wall: 70604.1, 0.00970333/step, 10.8381 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45979000 1954.6119 10561.0704 6892.1116 98.6710 -81296.5003 672.0662 0.0000 0.0000 24464.9132 -36653.0560 310.9033 -61117.9692 -36483.4362 311.6898 35.2520 64.7278 349504.7618 -7.4162 -6.5173 PRESSURE: 45979500 -58.6453 63.9851 229.488 63.9851 -334.384 213.709 229.488 213.709 -506.58 GPRESSURE: 45979500 -106.113 82.3398 108.79 44.5461 -388.724 130.231 72.2875 302.488 -350.757 PRESSAVG: 45979500 83.3047 -1.86702 13.7868 -1.86702 -79.8264 -16.3097 13.7868 -16.3097 -17.5979 GPRESSAVG: 45979500 82.1459 -3.48133 13.6207 -2.26295 -80.044 -16.4756 14.2235 -15.4003 -18.799 TIMING: 45979500 CPU: 70608.9, 0.00964534/step Wall: 70608.9, 0.00964534/step, 10.772 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45979500 1907.2876 10495.3245 6848.2437 85.3073 -81423.2015 535.2337 0.0000 0.0000 24395.2384 -37156.5662 310.0179 -61551.8046 -36972.4240 311.8877 -299.8697 -281.8646 349337.3882 -4.7065 -5.5657 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 109.95 409.903 305.288 409.903 53.3575 -152.574 305.288 -152.574 -633.937 GPRESSURE: 45980000 89.8163 452.617 344.692 295.38 72.5148 -133.617 141.262 -182.275 -555.153 PRESSAVG: 45980000 -27.7672 -27.2663 -7.59727 -27.2663 16.533 53.9838 -7.59727 53.9838 11.0651 GPRESSAVG: 45980000 -28.9303 -27.532 -8.10742 -28.0443 16.3182 52.8773 -6.95161 53.9 12.8283 TIMING: 45980000 CPU: 70613.8, 0.00971408/step Wall: 70613.8, 0.00971407/step, 10.8474 hours remaining, 3951.605469 MB of memory 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 1922.2498 10497.2960 6830.2978 88.1829 -81708.1197 677.0539 0.0000 0.0000 24472.8265 -37220.2129 311.0039 -61693.0393 -37031.1438 309.9919 -156.8765 -130.9405 348814.0702 -0.0564 0.0720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45980000 LDB: ============= START OF LOAD BALANCING ============== 70616.9 LDB: ============== END OF LOAD BALANCING =============== 70616.9 LDB: =============== DONE WITH MIGRATION ================ 70616.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70617.3 LDB: Largest compute 2515 load 0.041881 is 12.6% of average load 0.331785 LDB: Average compute 0.012497 is 3.8% of average load 0.331785 LDB: TIME 70617.3 LOAD: AVG 0.331785 MAX 0.352684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70617.3 LOAD: AVG 0.331785 MAX 0.352684 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70617.3 LOAD: AVG 0.331785 MAX 0.350773 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70617.3 LDB: =============== DONE WITH MIGRATION ================ 70617.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45980500 14.0314 -49.9102 -86.2649 -49.9102 -423.388 23.5041 -86.2649 23.5041 -374.371 GPRESSURE: 45980500 -20.8923 179.788 -68.4356 -99.9176 -465.858 -11.7138 -35.433 195.529 -234.155 PRESSAVG: 45980500 41.748 -29.656 -49.4951 -29.656 1.02917 -22.9651 -49.4951 -22.9651 39.6057 GPRESSAVG: 45980500 43.2732 -31.2286 -48.5231 -28.8141 0.411278 -20.4479 -48.277 -23.4233 38.0502 TIMING: 45980500 CPU: 70618.6, 0.0097217/step Wall: 70618.6, 0.0097217/step, 10.8545 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45980500 1947.8956 10532.5933 6850.5782 84.8531 -81576.6375 596.3369 0.0000 0.0000 24478.9370 -37085.4434 311.0815 -61564.3804 -36906.7369 310.5473 -261.2425 -240.3018 350183.1128 27.4609 27.2449 PRESSURE: 45981000 -411.459 88.6511 -102.201 88.6511 -76.7525 -209.81 -102.201 -209.81 213.781 GPRESSURE: 45981000 -417.73 -46.1054 -163.431 85.2286 -15.4366 -417.943 7.32563 -80.426 231.31 PRESSAVG: 45981000 20.5081 15.5144 -34.6482 15.5144 -7.46361 39.3409 -34.6482 39.3409 -3.63297 GPRESSAVG: 45981000 20.5858 17.0306 -38.1467 16.2088 -7.20222 38.9634 -34.7452 39.6715 -4.14565 TIMING: 45981000 CPU: 70623.5, 0.00968263/step Wall: 70623.5, 0.00968263/step, 10.8096 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45981000 1874.9459 10565.2838 6867.0100 101.6439 -81409.8224 407.4527 0.0000 0.0000 24399.5594 -37193.9266 310.0728 -61593.4861 -37012.6363 310.4366 -91.4767 -67.2856 349856.4369 3.1372 3.0793 PRESSURE: 45981500 -67.5105 15.572 -14.6748 15.572 -827.933 72.2821 -14.6748 72.2821 9.93612 GPRESSURE: 45981500 41.7442 27.7878 -117.701 85.444 -785.472 62.734 18.3321 -41.6068 -132.364 PRESSAVG: 45981500 -30.4218 -15.4978 9.41279 -15.4978 -38.7582 3.59948 9.41279 3.59948 -43.9362 GPRESSAVG: 45981500 -31.4197 -16.6066 10.6542 -15.5224 -37.5071 3.63228 9.80259 0.865506 -42.81 TIMING: 45981500 CPU: 70628.3, 0.00972276/step Wall: 70628.3, 0.00972276/step, 10.853 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45981500 1914.3065 10421.8108 6886.6554 103.7703 -81275.3200 495.6974 0.0000 0.0000 24329.5411 -37123.5384 309.1830 -61453.0795 -36937.8013 310.0661 -295.1692 -292.0306 350594.6171 -37.7054 -37.2456 LDB: ============= START OF LOAD BALANCING ============== 70632.4 LDB: ============== END OF LOAD BALANCING =============== 70632.4 LDB: =============== DONE WITH MIGRATION ================ 70632.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70632.8 LDB: Largest compute 848 load 0.043172 is 13.1% of average load 0.329690 LDB: Average compute 0.012478 is 3.8% of average load 0.329690 LDB: TIME 70632.8 LOAD: AVG 0.32969 MAX 0.354441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70632.8 LOAD: AVG 0.32969 MAX 0.354441 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70632.8 LOAD: AVG 0.32969 MAX 0.348862 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70632.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70632.8 PRESSURE: 45982000 -137.347 160.973 -237.121 160.973 85.1966 44.6121 -237.121 44.6121 -303.137 GPRESSURE: 45982000 -41.4681 -47.1014 -102.694 220.055 87.7921 41.1971 -266.819 113.413 -262.434 PRESSAVG: 45982000 -5.91154 5.71735 28.6828 5.71735 21.0722 18.9059 28.6828 18.9059 -40.9913 GPRESSAVG: 45982000 -6.37955 3.78979 29.008 4.61636 21.7208 18.105 27.7742 19.5022 -39.3261 TIMING: 45982000 CPU: 70633.2, 0.00969528/step Wall: 70633.2, 0.00969528/step, 10.821 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45982000 1912.5799 10515.9490 6910.8627 91.1109 -81623.9608 606.4863 0.0000 0.0000 24377.6193 -37209.3526 309.7940 -61586.9719 -37038.5765 309.3209 -118.4292 -72.0367 350114.3321 -8.6102 -7.9949 PRESSURE: 45982500 62.839 -155.019 340.035 -155.019 238.836 304.759 340.035 304.759 -168.554 GPRESSURE: 45982500 -134.608 -174.735 311.899 -320.024 316.97 178.184 376.673 130.504 -89.5695 PRESSAVG: 45982500 26.9397 -17.4238 7.30698 -17.4238 -18.3717 23.9192 7.30698 23.9192 -13.7625 GPRESSAVG: 45982500 27.4238 -15.7596 6.27832 -17.9814 -18.7895 24.2494 9.0067 23.8281 -12.9828 TIMING: 45982500 CPU: 70638, 0.00967342/step Wall: 70638, 0.00967343/step, 10.7953 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45982500 1905.2807 10526.2524 6887.5891 85.1863 -81494.5062 615.3435 0.0000 0.0000 24364.5358 -37110.3185 309.6277 -61474.8543 -36930.9020 309.1740 44.3735 30.9306 348736.1776 -1.7315 -1.4495 PRESSURE: 45983000 48.4148 89.3749 14.4141 89.3749 -311.611 -245.815 14.4141 -245.815 -328.714 GPRESSURE: 45983000 59.0811 9.99962 -33.9754 87.8183 -243.267 -104.62 7.11585 -155.848 -327.475 PRESSAVG: 45983000 -35.9991 -2.70607 70.0801 -2.70607 54.6492 -28.2714 70.0801 -28.2714 -0.338279 GPRESSAVG: 45983000 -35.2461 -5.5103 72.2307 -3.48642 55.3336 -29.4025 68.2363 -28.0988 -0.862597 TIMING: 45983000 CPU: 70642.8, 0.00963644/step Wall: 70642.8, 0.00963644/step, 10.7527 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45983000 1950.4618 10392.4539 6842.4379 77.5183 -81367.4644 525.7599 0.0000 0.0000 24455.0911 -37123.7416 310.7785 -61578.8327 -36942.3211 310.4267 -197.3037 -170.5535 349585.3728 6.1040 6.4083 LDB: ============= START OF LOAD BALANCING ============== 70647.9 LDB: ============== END OF LOAD BALANCING =============== 70647.9 LDB: =============== DONE WITH MIGRATION ================ 70647.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70648.3 LDB: Largest compute 2466 load 0.041486 is 12.6% of average load 0.330071 LDB: Average compute 0.012465 is 3.8% of average load 0.330071 LDB: TIME 70648.3 LOAD: AVG 0.330071 MAX 0.356323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70648.3 LOAD: AVG 0.330071 MAX 0.356323 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70648.3 LOAD: AVG 0.330071 MAX 0.349053 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70648.3 LDB: =============== DONE WITH MIGRATION ================ 70648.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45983500 55.3645 140.388 -93.7963 140.388 -136.918 -228.313 -93.7963 -228.313 416.813 GPRESSURE: 45983500 25.2081 77.5972 -142.489 136.741 -10.851 -154.267 -34.1651 -68.3818 378.457 PRESSAVG: 45983500 -59.6031 -97.2572 21.5189 -97.2572 35.6509 -9.00921 21.5189 -9.00921 -21.2158 GPRESSAVG: 45983500 -57.6437 -98.3035 22.6013 -94.9609 34.8622 -7.90436 22.8431 -9.58221 -20.8647 TIMING: 45983500 CPU: 70647.6, 0.0096514/step Wall: 70647.6, 0.0096514/step, 10.768 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45983500 1911.2989 10410.5622 6908.8752 91.6303 -81643.7870 653.8039 0.0000 0.0000 24305.6959 -37361.9207 308.8799 -61667.6166 -37190.3055 309.9797 111.7530 130.9380 349597.5478 -15.0560 -14.5487 PRESSURE: 45984000 -124.957 -448.05 -19.1448 -448.05 -19.5778 272.566 -19.1448 272.566 489.662 GPRESSURE: 45984000 -265.244 -290.602 51.9925 -402.791 62.7063 289.102 153.743 151.228 542.065 PRESSAVG: 45984000 -16.9617 -42.5371 -60.2474 -42.5371 9.10532 0.180173 -60.2474 0.180173 -13.6254 GPRESSAVG: 45984000 -18.4611 -42.3057 -60.0707 -43.1822 9.86034 2.28646 -60.2688 -0.887717 -12.292 TIMING: 45984000 CPU: 70652.5, 0.0096449/step Wall: 70652.5, 0.0096449/step, 10.7594 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45984000 1935.2742 10379.1705 6878.6584 89.4188 -81705.1701 774.0478 0.0000 0.0000 24283.4273 -37365.1731 308.5970 -61648.6004 -37196.7583 309.8299 115.0424 113.1757 350840.0271 -7.1606 -6.9643 PRESSURE: 45984500 -69.8056 -88.8335 -50.9383 -88.8335 -108.868 131.305 -50.9383 131.305 -33.4843 GPRESSURE: 45984500 11.892 -283.16 -3.57936 -185.655 -223.763 193.421 -23.6443 46.8909 62.0275 PRESSAVG: 45984500 -83.0486 -11.6624 42.9266 -11.6624 69.0409 80.9213 42.9266 80.9213 -21.2909 GPRESSAVG: 45984500 -85.7516 -13.7572 41.0102 -9.94767 68.3177 83.1685 43.1941 80.7064 -20.8223 TIMING: 45984500 CPU: 70657.4, 0.0097628/step Wall: 70657.4, 0.0097628/step, 10.8896 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45984500 1979.4769 10374.9729 6891.8481 80.5786 -81151.6735 589.7416 0.0000 0.0000 24144.1343 -37090.9211 306.8268 -61235.0554 -36901.0620 309.9430 -70.7194 -49.9480 351440.3669 -11.7662 -12.7521 LDB: ============= START OF LOAD BALANCING ============== 70663.4 LDB: ============== END OF LOAD BALANCING =============== 70663.4 LDB: =============== DONE WITH MIGRATION ================ 70663.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70663.8 LDB: Largest compute 2547 load 0.041948 is 12.7% of average load 0.329931 LDB: Average compute 0.012447 is 3.8% of average load 0.329931 LDB: TIME 70663.8 LOAD: AVG 0.329931 MAX 0.35231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70663.8 LOAD: AVG 0.329931 MAX 0.35231 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70663.8 LOAD: AVG 0.329931 MAX 0.34948 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70663.8 LDB: =============== DONE WITH MIGRATION ================ 70663.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45985000 14.6232 162.093 94.1657 162.093 -495.82 -156.381 94.1657 -156.381 -362.441 GPRESSURE: 45985000 59.7485 84.3487 39.9492 -11.0735 -615.928 -169.027 62.684 -125.207 -294.06 PRESSAVG: 45985000 -14.3052 -54.3178 20.9084 -54.3178 -27.8344 31.5404 20.9084 31.5404 -12.491 GPRESSAVG: 45985000 -14.8792 -53.3028 20.5494 -55.7045 -27.7399 31.6554 22.2868 31.3897 -11.6011 TIMING: 45985000 CPU: 70662.2, 0.00970279/step Wall: 70662.2, 0.00970279/step, 10.8213 hours remaining, 3951.605469 MB of memory 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 1964.1740 10561.8094 6899.7666 88.2242 -81520.5141 679.8315 0.0000 0.0000 24195.3577 -37131.3505 307.4778 -61326.7082 -36951.6913 310.2862 -281.2125 -283.4131 350114.1252 -18.2102 -18.0734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45985000 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: 45985500 -4.01275 307.311 -149.89 307.311 -767.915 292.187 -149.89 292.187 -473.126 GPRESSURE: 45985500 -183.776 226.863 -194.974 214.164 -643.983 419.206 105.482 -30.5261 -325.642 PRESSAVG: 45985500 6.78235 -3.73235 -24.3555 -3.73235 19.4283 35.4902 -24.3555 35.4902 -10.2944 GPRESSAVG: 45985500 5.48066 -3.96421 -23.385 -4.36869 19.2846 33.4172 -26.4881 34.9239 -9.87424 TIMING: 45985500 CPU: 70667.1, 0.00975414/step Wall: 70667.1, 0.00975414/step, 10.8772 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45985500 1928.2530 10473.8553 6839.0780 85.4612 -81332.3848 456.9215 0.0000 0.0000 24356.5243 -37192.2915 309.5259 -61548.8158 -37018.3773 310.2443 -415.0178 -384.4669 351133.2345 5.3054 4.9637 PRESSURE: 45986000 -22.477 97.1927 171.331 97.1927 -124.518 -164.917 171.331 -164.917 29.0289 GPRESSURE: 45986000 -10.8998 72.8097 115.52 -131.105 -47.009 -278.821 107.93 -236.68 33.2358 PRESSAVG: 45986000 -7.10218 -45.8819 26.7525 -45.8819 -10.2554 34.7139 26.7525 34.7139 -29.1508 GPRESSAVG: 45986000 -9.07355 -46.4085 27.4498 -47.6289 -11.8154 35.3276 27.1015 34.91 -30.138 TIMING: 45986000 CPU: 70671.9, 0.00966422/step Wall: 70671.9, 0.00966422/step, 10.7756 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45986000 1946.1656 10432.5412 6908.1300 85.5545 -81548.4915 526.8371 0.0000 0.0000 24476.6962 -37172.5669 311.0530 -61649.2631 -36996.4547 309.6779 -39.3219 -8.2243 350297.6551 -15.5028 -17.0090 PRESSURE: 45986500 99.6747 76.0421 316.502 76.0421 16.1438 19.0824 316.502 19.0824 -185.2 GPRESSURE: 45986500 174.287 232.989 443.523 82.0712 -23.1924 70.5856 187.638 -153.179 -163.274 PRESSAVG: 45986500 25.6202 -30.7286 21.1853 -30.7286 -24.556 87.9145 21.1853 87.9145 2.60345 GPRESSAVG: 45986500 25.0674 -28.3036 19.9232 -30.781 -25.3509 88.1986 21.1015 87.1041 4.35909 TIMING: 45986500 CPU: 70676.8, 0.00968654/step Wall: 70676.8, 0.00968654/step, 10.7992 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45986500 1951.9981 10397.2879 6793.8039 87.6826 -81298.5444 594.6615 0.0000 0.0000 24446.7363 -37026.3741 310.6723 -61473.1104 -36845.8092 310.8150 -23.1271 -4.0601 349284.7323 1.2225 1.3585 LDB: ============= START OF LOAD BALANCING ============== 70678.9 LDB: ============== END OF LOAD BALANCING =============== 70678.9 LDB: =============== DONE WITH MIGRATION ================ 70678.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70679.3 LDB: Largest compute 78 load 0.045663 is 13.8% of average load 0.330045 LDB: Average compute 0.012463 is 3.8% of average load 0.330045 LDB: TIME 70679.3 LOAD: AVG 0.330045 MAX 0.359897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70679.3 LOAD: AVG 0.330045 MAX 0.359897 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70679.3 LOAD: AVG 0.330045 MAX 0.349417 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70679.3 LDB: =============== DONE WITH MIGRATION ================ 70679.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45987000 -111.862 291.58 292.913 291.58 -175.773 458.528 292.913 458.528 116.524 GPRESSURE: 45987000 -21.6103 503.529 418.344 26.1872 -49.942 367.479 212.894 227.834 15.5142 PRESSAVG: 45987000 31.2015 1.97856 -15.8777 1.97856 -33.6038 27.659 -15.8777 27.659 2.19035 GPRESSAVG: 45987000 32.6291 2.11956 -15.419 1.99857 -32.073 28.2087 -14.5529 27.7503 1.48499 TIMING: 45987000 CPU: 70681.6, 0.00969049/step Wall: 70681.6, 0.00969049/step, 10.8022 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45987000 1859.7499 10499.7998 6843.2446 91.1830 -81241.0016 461.5403 0.0000 0.0000 24123.5758 -37361.9081 306.5655 -61485.4840 -37189.6982 310.5585 -57.0370 -18.6794 349931.4035 -0.0707 0.6803 PRESSURE: 45987500 -270.464 -37.0457 -73.9627 -37.0457 105.866 81.6748 -73.9627 81.6748 -418.36 GPRESSURE: 45987500 -320.983 141.108 -105.613 126.843 189.098 29.5346 118.385 -85.6468 -436.466 PRESSAVG: 45987500 5.48266 28.9558 2.59569 28.9558 -5.59195 -4.48425 2.59569 -4.48425 -13.3352 GPRESSAVG: 45987500 6.77267 28.612 1.38126 30.3615 -6.70868 -3.18694 5.0737 -5.31262 -12.6742 TIMING: 45987500 CPU: 70686.5, 0.00971198/step Wall: 70686.5, 0.00971198/step, 10.8248 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45987500 1971.8554 10487.5054 6985.7264 92.7904 -81515.3642 553.8485 0.0000 0.0000 24359.4896 -37064.1485 309.5636 -61423.6381 -36884.1169 309.3852 -194.3192 -189.4504 349122.7821 -4.4815 -4.2034 PRESSURE: 45988000 120.791 -204.655 -52.9971 -204.655 -854.005 210.815 -52.9971 210.815 -249.306 GPRESSURE: 45988000 65.0449 -289.022 -135.977 -208.681 -715.913 148.574 -17.634 271.748 -253.985 PRESSAVG: 45988000 40.4647 -3.23577 -5.90163 -3.23577 -7.02636 17.7451 -5.90163 17.7451 -19.9062 GPRESSAVG: 45988000 41.3234 -1.19547 -6.56898 -4.0396 -6.98335 18.45 -7.25778 21.565 -20.8413 TIMING: 45988000 CPU: 70691.3, 0.00967578/step Wall: 70691.3, 0.00967578/step, 10.7831 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45988000 1970.9089 10594.9491 6886.0505 88.8050 -81269.8948 495.1068 0.0000 0.0000 24291.3891 -36942.6853 308.6981 -61234.0744 -36771.7765 311.5645 -327.5065 -301.6174 350259.4072 4.5107 4.4996 LDB: ============= START OF LOAD BALANCING ============== 70694.5 LDB: ============== END OF LOAD BALANCING =============== 70694.5 LDB: =============== DONE WITH MIGRATION ================ 70694.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70694.8 LDB: Largest compute 2547 load 0.042860 is 13.0% of average load 0.330178 LDB: Average compute 0.012485 is 3.8% of average load 0.330178 LDB: TIME 70694.8 LOAD: AVG 0.330178 MAX 0.359483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70694.8 LOAD: AVG 0.330178 MAX 0.359483 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70694.8 LOAD: AVG 0.330178 MAX 0.348312 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70694.9 LDB: =============== DONE WITH MIGRATION ================ 70694.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45988500 -338.1 65.4531 49.1925 65.4531 -375.414 -322.515 49.1925 -322.515 -215.701 GPRESSURE: 45988500 -257.065 220.544 90.2553 116.068 -364.971 -270.92 -17.7075 -412.778 -263.019 PRESSAVG: 45988500 -87.4859 8.21775 -26.003 8.21775 60.1135 -29.7918 -26.003 -29.7918 -22.0059 GPRESSAVG: 45988500 -85.9305 7.30831 -25.93 7.01076 59.4911 -29.57 -26.4458 -28.5533 -21.605 TIMING: 45988500 CPU: 70696.1, 0.00968196/step Wall: 70696.1, 0.00968196/step, 10.7887 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45988500 1912.5996 10497.8577 6884.4301 108.9022 -81157.9716 422.6552 0.0000 0.0000 24380.6763 -36950.8506 309.8328 -61331.5268 -36771.2875 311.0045 -309.7384 -295.0182 350548.2810 -16.4594 -16.0148 PRESSURE: 45989000 601.827 -201.158 -292.328 -201.158 39.0904 -72.6795 -292.328 -72.6795 357.869 GPRESSURE: 45989000 533.04 -163.689 -310.291 -200.826 73.469 45.96 -197.463 15.2469 434.966 PRESSAVG: 45989000 8.21977 -20.0473 -15.9498 -20.0473 12.2503 12.089 -15.9498 12.089 -1.90423 GPRESSAVG: 45989000 6.50267 -20.8947 -15.5663 -18.6336 13.6099 12.4777 -15.2372 13.0817 -2.80642 TIMING: 45989000 CPU: 70701, 0.00968077/step Wall: 70701, 0.00968077/step, 10.786 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45989000 1912.3647 10462.5135 6855.8454 96.1884 -81423.2886 656.8314 0.0000 0.0000 24424.3435 -37015.2019 310.3877 -61439.5453 -36827.0406 310.8848 332.9288 347.1584 349588.3726 6.1886 5.7687 PRESSURE: 45989500 -139.439 148.919 -87.345 148.919 -197.285 231.712 -87.345 231.712 -126.137 GPRESSURE: 45989500 -6.80224 81.2022 -96.1943 311.794 -301.759 251.57 -0.474269 109.635 -137.782 PRESSAVG: 45989500 50.1838 48.3917 -17.1509 48.3917 -14.4378 -40.1252 -17.1509 -40.1252 -14.3423 GPRESSAVG: 45989500 47.4524 46.8538 -17.2305 48.4872 -13.0777 -40.3205 -16.1427 -41.3209 -13.4182 TIMING: 45989500 CPU: 70705.9, 0.00975604/step Wall: 70705.9, 0.00975604/step, 10.8685 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45989500 1982.5802 10402.3715 6829.3396 92.2407 -81507.4326 609.7428 0.0000 0.0000 24617.5209 -36973.6369 312.8427 -61591.1578 -36800.0110 310.8533 -154.2871 -148.7809 349886.6146 7.1346 6.9855 LDB: ============= START OF LOAD BALANCING ============== 70710 LDB: ============== END OF LOAD BALANCING =============== 70710 LDB: =============== DONE WITH MIGRATION ================ 70710 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70710.4 LDB: Largest compute 91 load 0.042434 is 12.9% of average load 0.329910 LDB: Average compute 0.012464 is 3.8% of average load 0.329910 LDB: TIME 70710.4 LOAD: AVG 0.32991 MAX 0.353258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70710.4 LOAD: AVG 0.32991 MAX 0.353258 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70710.4 LOAD: AVG 0.32991 MAX 0.349452 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70710.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70710.4 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 -71.6309 131.963 -19.5909 131.963 9.72859 111.267 -19.5909 111.267 427.858 GPRESSURE: 45990000 -102.259 83.1132 -4.69287 -3.01129 81.8626 108.915 -215.212 116.929 480.651 PRESSAVG: 45990000 36.7645 28.9928 6.78021 28.9928 -22.7856 -57.0964 6.78021 -57.0964 3.26697 GPRESSAVG: 45990000 37.1129 28.9124 6.18079 26.9483 -20.6998 -59.6 6.81353 -56.1198 3.22649 TIMING: 45990000 CPU: 70710.7, 0.00974945/step Wall: 70710.7, 0.00974945/step, 10.8598 hours remaining, 3951.605469 MB of memory 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 1913.7746 10555.4161 6849.3909 94.2172 -81542.9757 601.5360 0.0000 0.0000 24496.9124 -37031.7286 311.3100 -61528.6410 -36846.2884 311.0574 121.9851 153.4182 348406.0423 5.7486 6.5465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45990000 PRESSURE: 45990500 -79.2007 -3.61647 -14.475 -3.61647 81.186 -193.515 -14.475 -193.515 -490.377 GPRESSURE: 45990500 -40.0444 -75.3346 3.96996 48.4483 19.1271 -89.8269 -78.9173 -257.216 -365.98 PRESSAVG: 45990500 4.15841 17.8156 24.1788 17.8156 -12.9906 -34.2676 24.1788 -34.2676 4.71463 GPRESSAVG: 45990500 3.69756 16.7814 22.9385 17.6476 -14.2605 -32.6694 25.4575 -33.4292 6.19376 TIMING: 45990500 CPU: 70715.5, 0.00962127/step Wall: 70715.5, 0.00962127/step, 10.7157 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45990500 1947.7175 10518.4710 6855.4409 94.5235 -81515.9642 624.8349 0.0000 0.0000 24337.4270 -37137.5494 309.2832 -61474.9764 -36961.7933 309.9131 -162.7973 -128.9659 351280.0194 -1.3725 -1.4564 PRESSURE: 45991000 -294.067 -220.861 -125.792 -220.861 -216.868 -224.58 -125.792 -224.58 -739.669 GPRESSURE: 45991000 -246.497 -98.335 -152.698 -145.905 -330.21 -200.129 35.1478 -75.327 -629.266 PRESSAVG: 45991000 7.87303 31.1204 -1.58773 31.1204 -20.9182 -32.1902 -1.58773 -32.1902 -28.1973 GPRESSAVG: 45991000 8.11494 30.982 0.0964511 31.3042 -21.7925 -32.9371 -1.64445 -32.5861 -30.0046 TIMING: 45991000 CPU: 70720.4, 0.00963997/step Wall: 70720.4, 0.00963997/step, 10.7352 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45991000 1965.1884 10421.3543 6878.7926 89.1594 -81476.8008 603.5984 0.0000 0.0000 24659.7807 -36858.9269 313.3797 -61518.7077 -36674.4103 310.7525 -416.8680 -401.9908 349869.4161 -13.7475 -14.5607 LDB: ============= START OF LOAD BALANCING ============== 70725.5 LDB: ============== END OF LOAD BALANCING =============== 70725.5 LDB: =============== DONE WITH MIGRATION ================ 70725.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70725.9 LDB: Largest compute 628 load 0.043653 is 13.1% of average load 0.332754 LDB: Average compute 0.012441 is 3.7% of average load 0.332754 LDB: TIME 70725.9 LOAD: AVG 0.332754 MAX 0.358256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70725.9 LOAD: AVG 0.332754 MAX 0.358256 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70725.9 LOAD: AVG 0.332754 MAX 0.35239 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70725.9 LDB: =============== DONE WITH MIGRATION ================ 70725.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45991500 -169.872 365.7 448.608 365.7 312.23 108.302 448.608 108.302 73.8885 GPRESSURE: 45991500 -95.499 485.979 241.461 206.713 196.029 50.3504 298.642 195.767 101.995 PRESSAVG: 45991500 19.0318 15.9624 9.10468 15.9624 -58.8462 7.46582 9.10468 7.46582 10.0546 GPRESSAVG: 45991500 19.46 15.4239 7.71928 17.7844 -58.5225 5.97088 10.1559 5.5065 9.2188 TIMING: 45991500 CPU: 70725.3, 0.0097973/step Wall: 70725.3, 0.0097973/step, 10.909 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45991500 1915.7901 10523.5691 6871.1261 87.4800 -81447.5880 658.3308 0.0000 0.0000 24361.6240 -37029.6678 309.5907 -61391.2919 -36846.0370 310.4666 72.0823 67.5081 351212.1914 -9.9199 -9.9479 PRESSURE: 45992000 181.262 346.353 -312.59 346.353 255.86 -281.158 -312.59 -281.158 932.621 GPRESSURE: 45992000 255.337 360.393 -245.765 82.6031 182.891 -258.362 -267.192 -139.4 842.33 PRESSAVG: 45992000 -72.0472 70.3563 33.5877 70.3563 45.3767 -35.5974 33.5877 -35.5974 -0.248394 GPRESSAVG: 45992000 -70.7555 69.6957 34.5214 71.3064 44.9432 -35.3718 32.567 -35.5295 -0.918593 TIMING: 45992000 CPU: 70730.1, 0.00969398/step Wall: 70730.1, 0.00969398/step, 10.7926 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45992000 1897.1514 10465.3679 6943.4825 102.6769 -81528.1731 659.2759 0.0000 0.0000 24551.1547 -36909.0637 311.9993 -61460.2184 -36734.9492 310.8472 456.5807 426.8525 350085.0044 -8.9730 -8.9103 PRESSURE: 45992500 94.3729 400.057 -164.075 400.057 289.183 -155.539 -164.075 -155.539 664.84 GPRESSURE: 45992500 73.6357 370.905 -194.383 144.125 278.006 -288.761 89.007 134.523 739.727 PRESSAVG: 45992500 13.8962 52.6902 -48.1892 52.6902 -12.0888 47.6611 -48.1892 47.6611 -5.67193 GPRESSAVG: 45992500 14.047 52.5712 -49.1265 51.3199 -12.36 48.7005 -46.3546 49.9717 -6.10634 TIMING: 45992500 CPU: 70735, 0.00971841/step Wall: 70735, 0.00971841/step, 10.8185 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45992500 1940.6833 10430.3866 6885.0572 91.3071 -81714.6284 995.3978 0.0000 0.0000 24422.1661 -36949.6302 310.3601 -61371.7963 -36767.7695 311.1710 349.4654 363.7895 350711.2348 -1.2882 -1.4731 LDB: ============= START OF LOAD BALANCING ============== 70741 LDB: ============== END OF LOAD BALANCING =============== 70741 LDB: =============== DONE WITH MIGRATION ================ 70741 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70741.4 LDB: Largest compute 2547 load 0.044768 is 13.6% of average load 0.329966 LDB: Average compute 0.012462 is 3.8% of average load 0.329966 LDB: TIME 70741.4 LOAD: AVG 0.329966 MAX 0.358863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70741.4 LOAD: AVG 0.329966 MAX 0.358863 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70741.4 LOAD: AVG 0.329966 MAX 0.349478 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70741.4 LDB: =============== DONE WITH MIGRATION ================ 70741.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45993000 -131.85 -129.969 -8.17088 -129.969 -236.723 -69.1212 -8.17088 -69.1212 -437.251 GPRESSURE: 45993000 -112.347 -452.049 -59.3349 -36.7647 -231.988 74.0721 -24.8297 -75.9169 -386.678 PRESSAVG: 45993000 2.1675 12.4114 -10.9043 12.4114 9.89723 41.5271 -10.9043 41.5271 4.9786 GPRESSAVG: 45993000 0.446288 13.399 -12.0343 12.4431 10.0092 40.7289 -12.4054 39.8584 5.46357 TIMING: 45993000 CPU: 70739.8, 0.00974142/step Wall: 70739.8, 0.00974142/step, 10.8427 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45993000 1842.0051 10340.8746 6868.3976 85.1586 -81383.9343 663.9886 0.0000 0.0000 24247.6495 -37335.8603 308.1423 -61583.5098 -37161.7361 309.3203 -268.6083 -243.6709 350299.2790 5.6811 5.3063 PRESSURE: 45993500 108.362 450.387 -168.661 450.387 383.989 -92.1458 -168.661 -92.1458 -23.6723 GPRESSURE: 45993500 90.1448 445.159 -264.491 438.934 318.559 -260.875 -166.279 -145.992 87.2066 PRESSAVG: 45993500 14.6676 8.72371 -58.7159 8.72371 -32.0377 -0.204832 -58.7159 -0.204832 3.41702 GPRESSAVG: 45993500 14.1437 5.83277 -59.917 8.31006 -30.303 0.523564 -57.3508 -0.0161474 2.39311 TIMING: 45993500 CPU: 70744.6, 0.00957629/step Wall: 70744.6, 0.00957629/step, 10.6576 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45993500 1887.8261 10366.1307 6935.8333 88.4976 -81402.4438 547.7567 0.0000 0.0000 24180.7513 -37395.6481 307.2921 -61576.3994 -37218.4168 308.5400 156.2262 165.3033 351417.0889 -4.6510 -4.5887 PRESSURE: 45994000 239.68 53.001 42.7411 53.001 506.453 -108.85 42.7411 -108.85 122.516 GPRESSURE: 45994000 432.286 -68.2244 56.5326 53.6904 394.598 -58.5862 162.737 -33.2589 188.842 PRESSAVG: 45994000 -32.0581 18.5122 5.9093 18.5122 -4.92903 -8.60846 5.9093 -8.60846 -33.4355 GPRESSAVG: 45994000 -33.1778 16.2445 6.68577 18.9985 -6.20133 -6.84462 5.89494 -7.60036 -31.6237 TIMING: 45994000 CPU: 70749.4, 0.00961102/step Wall: 70749.4, 0.00961102/step, 10.6949 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45994000 1846.5691 10347.6605 6858.6207 96.9379 -81584.6263 702.2934 0.0000 0.0000 24388.9871 -37343.5578 309.9384 -61732.5448 -37167.1677 308.9511 289.5496 338.5753 349938.7464 -23.4742 -23.6676 PRESSURE: 45994500 -280.718 -112.937 312.736 -112.937 -260.746 -251.444 312.736 -251.444 353.165 GPRESSURE: 45994500 -146.651 -205.883 248.651 -126.478 -158.422 -266.465 145.522 -207.959 209.676 PRESSAVG: 45994500 -11.6783 -36.8331 -13.7853 -36.8331 -57.6043 1.19903 -13.7853 1.19903 -12.8661 GPRESSAVG: 45994500 -12.2486 -36.6123 -12.7535 -37.7742 -57.2388 1.32957 -16.3615 0.861625 -12.2723 TIMING: 45994500 CPU: 70754.3, 0.00968164/step Wall: 70754.3, 0.00968164/step, 10.7722 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45994500 1853.1051 10275.3779 6848.7753 103.5930 -81097.7824 307.1150 0.0000 0.0000 24473.7549 -37236.0611 311.0157 -61709.8160 -37059.2185 308.7060 -62.7666 -31.7993 350986.3565 -27.3829 -27.2532 LDB: ============= START OF LOAD BALANCING ============== 70756.5 LDB: ============== END OF LOAD BALANCING =============== 70756.5 LDB: =============== DONE WITH MIGRATION ================ 70756.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70756.9 LDB: Largest compute 107 load 0.045751 is 13.9% of average load 0.328981 LDB: Average compute 0.012444 is 3.8% of average load 0.328981 LDB: TIME 70756.9 LOAD: AVG 0.328981 MAX 0.354123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70756.9 LOAD: AVG 0.328981 MAX 0.354123 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70756.9 LOAD: AVG 0.328981 MAX 0.34814 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70756.9 LDB: =============== DONE WITH MIGRATION ================ 70756.9 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 -88.48 -11.6941 199.665 -11.6941 -13.7472 2.6696 199.665 2.6696 300.485 GPRESSURE: 45995000 -48.78 166.323 175.271 -35.3225 11.8543 199.721 305.271 153.128 275.058 PRESSAVG: 45995000 14.1069 -1.19953 -61.5486 -1.19953 -34.9874 -52.0286 -61.5486 -52.0286 34.3901 GPRESSAVG: 45995000 15.0507 -2.20235 -60.9993 -1.26943 -36.353 -53.1331 -62.3943 -53.3907 36.0962 TIMING: 45995000 CPU: 70759.1, 0.00970653/step Wall: 70759.1, 0.00970653/step, 10.7985 hours remaining, 3951.605469 MB of memory 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 1904.0076 10267.6096 6899.4564 87.4798 -81354.0422 618.2010 0.0000 0.0000 24488.9970 -37088.2909 311.2094 -61577.2879 -36909.1844 310.3316 66.0860 79.3774 351380.7847 4.5032 4.9313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45995000 PRESSURE: 45995500 967.888 43.303 -167.134 43.303 374.862 112.013 -167.134 112.013 952.068 GPRESSURE: 45995500 846.972 53.0888 -90.8998 -78.5651 423.021 128.492 -83.7062 186.921 1067.97 PRESSAVG: 45995500 30.8925 26.3507 -15.0142 26.3507 102.744 -15.6767 -15.0142 -15.6767 10.7762 GPRESSAVG: 45995500 30.7493 28.4421 -14.3956 24.351 103.371 -15.8185 -12.527 -14.8254 9.42678 TIMING: 45995500 CPU: 70764, 0.00972991/step Wall: 70764, 0.00972991/step, 10.8232 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45995500 1833.2487 10445.5749 6916.5173 84.3204 -81770.9286 1010.7273 0.0000 0.0000 24298.0247 -37182.5152 308.7825 -61480.5399 -37003.8875 310.7338 764.9390 779.3224 348775.2307 48.1375 47.8490 PRESSURE: 45996000 162.841 -48.311 103.643 -48.311 86.5864 16.2697 103.643 16.2697 244.894 GPRESSURE: 45996000 311.291 -26.8711 207.498 -71.2794 39.4738 42.5564 -14.7781 -59.8007 155.713 PRESSAVG: 45996000 19.2526 -2.70037 -12.3811 -2.70037 44.3008 -19.7962 -12.3811 -19.7962 19.9694 GPRESSAVG: 45996000 20.2243 -1.59622 -11.5184 -1.49232 44.1035 -21.4039 -14.0852 -18.4164 20.139 TIMING: 45996000 CPU: 70768.9, 0.00972832/step Wall: 70768.9, 0.00972833/step, 10.8201 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45996000 1839.2020 10354.9795 6845.4395 90.8963 -81434.8906 782.1504 0.0000 0.0000 24344.2686 -37177.9544 309.3701 -61522.2230 -36999.3713 309.6381 164.7738 168.8259 352099.1386 27.8409 28.1556 LDB: ============= START OF LOAD BALANCING ============== 70772 LDB: ============== END OF LOAD BALANCING =============== 70772 LDB: =============== DONE WITH MIGRATION ================ 70772 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70772.4 LDB: Largest compute 98 load 0.044247 is 13.3% of average load 0.331708 LDB: Average compute 0.012422 is 3.7% of average load 0.331708 LDB: TIME 70772.4 LOAD: AVG 0.331708 MAX 0.363568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70772.4 LOAD: AVG 0.331708 MAX 0.363568 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70772.4 LOAD: AVG 0.331708 MAX 0.350527 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70772.4 LDB: =============== DONE WITH MIGRATION ================ 70772.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45996500 -306.15 188.673 -35.5762 188.673 -678.213 146.182 -35.5762 146.182 -64.5571 GPRESSURE: 45996500 -172.177 55.849 -170.546 -7.01587 -749.507 157.542 -230.33 235.186 -124.515 PRESSAVG: 45996500 -53.9962 47.5173 -50.8485 47.5173 57.2365 39.9368 -50.8485 39.9368 -37.2329 GPRESSAVG: 45996500 -53.7685 46.5522 -49.9707 47.2914 56.2459 41.4761 -50.1772 38.3981 -36.3351 TIMING: 45996500 CPU: 70773.7, 0.0097591/step Wall: 70773.7, 0.0097591/step, 10.8529 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45996500 1884.9681 10219.8601 6887.6234 94.8095 -81246.9913 368.6690 0.0000 0.0000 24342.7868 -37448.2744 309.3513 -61791.0612 -37272.4494 308.4566 -349.6400 -348.7330 351036.4590 -11.3309 -11.2859 PRESSURE: 45997000 51.0417 -123.241 -524.772 -123.241 -397.714 -139.186 -524.772 -139.186 -256.289 GPRESSURE: 45997000 28.6139 -10.5917 -518.954 -87.9345 -384.61 -86.1433 -462.845 -165.966 -191.143 PRESSAVG: 45997000 10.7599 -33.2842 -54.0724 -33.2842 -10.83 55.6632 -54.0724 55.6632 -7.23217 GPRESSAVG: 45997000 11.0249 -34.3225 -56.4042 -33.4337 -9.89573 54.8751 -53.9005 55.5734 -8.39722 TIMING: 45997000 CPU: 70778.6, 0.00967209/step Wall: 70778.6, 0.00967209/step, 10.7548 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45997000 1869.5429 10398.5331 6881.4268 91.5399 -81605.0561 630.2901 0.0000 0.0000 24392.8630 -37340.8604 309.9877 -61733.7234 -37162.7407 308.7308 -200.9868 -182.3799 350356.0281 -2.4341 -2.4227 PRESSURE: 45997500 135.824 109.185 23.7796 109.185 -30.6673 -194.972 23.7796 -194.972 329.993 GPRESSURE: 45997500 253.923 31.8286 160.962 139.331 -59.2376 -358.243 91.4408 -238.565 272.265 PRESSAVG: 45997500 -4.50337 -25.417 -54.3031 -25.417 11.8354 -25.2198 -54.3031 -25.2198 5.80089 GPRESSAVG: 45997500 -6.01057 -24.9395 -54.5333 -24.346 11.6913 -27.0098 -54.9655 -25.0518 5.88131 TIMING: 45997500 CPU: 70783.4, 0.0097336/step Wall: 70783.4, 0.0097336/step, 10.8219 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45997500 1805.1695 10419.4531 6892.4212 84.7824 -80987.2663 350.9967 0.0000 0.0000 24329.2005 -37105.2430 309.1786 -61434.4435 -36923.8675 309.7525 145.0500 155.6503 350748.9764 4.3776 3.8540 LDB: ============= START OF LOAD BALANCING ============== 70787.6 LDB: ============== END OF LOAD BALANCING =============== 70787.6 LDB: =============== DONE WITH MIGRATION ================ 70787.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70788 LDB: Largest compute 100 load 0.043488 is 13.2% of average load 0.329491 LDB: Average compute 0.012460 is 3.8% of average load 0.329491 LDB: TIME 70788 LOAD: AVG 0.329491 MAX 0.369946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70788 LOAD: AVG 0.329491 MAX 0.369946 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70788 LOAD: AVG 0.329491 MAX 0.34889 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70788 LDB: =============== DONE WITH MIGRATION ================ 70788 Info: useSync: 1 useProxySync: 0 PRESSURE: 45998000 -43.6999 -67.467 170.435 -67.467 -267.465 222.422 170.435 222.422 -124.017 GPRESSURE: 45998000 -33.5917 116.157 197.576 -162.167 -317.14 186.486 175.686 -4.97466 -27.6065 PRESSAVG: 45998000 -50.8777 -12.0345 24.1971 -12.0345 28.2711 4.07669 24.1971 4.07669 7.98722 GPRESSAVG: 45998000 -50.1123 -11.5094 22.9479 -10.6202 27.4158 3.90874 25.7664 3.38053 8.75957 TIMING: 45998000 CPU: 70788.3, 0.00977791/step Wall: 70788.3, 0.00977791/step, 10.8698 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45998000 2017.8001 10498.3424 6841.7154 88.5331 -81474.7102 547.5158 0.0000 0.0000 24394.4558 -37086.3477 310.0079 -61480.8035 -36909.8102 309.8656 -145.0605 -126.1126 348963.4373 -4.8731 -4.6456 PRESSURE: 45998500 86.7928 61.2457 -29.8249 61.2457 -278.767 -281.396 -29.8249 -281.396 251.235 GPRESSURE: 45998500 254.509 124.14 75.3524 29.1638 -326.49 -307.01 -94.0403 -191.142 261.532 PRESSAVG: 45998500 -38.832 50.0158 -21.6961 50.0158 40.7686 -5.8129 -21.6961 -5.8129 5.45738 GPRESSAVG: 45998500 -40.5088 48.7198 -21.074 51.498 41.5373 -5.28762 -23.6098 -3.96506 5.59561 TIMING: 45998500 CPU: 70793.2, 0.00975592/step Wall: 70793.2, 0.00975592/step, 10.844 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45998500 1924.8948 10434.6562 6887.2021 86.8257 -81363.9040 594.7722 0.0000 0.0000 24424.0565 -37011.4966 310.3841 -61435.5530 -36836.3880 311.4388 19.7536 63.1841 349531.9046 2.4647 2.2080 PRESSURE: 45999000 -831.084 69.7756 -6.1078 69.7756 -447.413 3.80296 -6.1078 3.80296 315.218 GPRESSURE: 45999000 -474.758 3.92285 -9.60363 78.7367 -446.218 -51.3135 122.545 -60.2377 89.876 PRESSAVG: 45999000 33.213 5.56059 -31.8515 5.56059 -52.4755 -2.64831 -31.8515 -2.64831 13.3093 GPRESSAVG: 45999000 32.9735 4.24442 -33.8916 5.72583 -52.5046 -1.23298 -30.1071 -4.75577 13.7268 TIMING: 45999000 CPU: 70798.1, 0.0097158/step Wall: 70798.1, 0.0097158/step, 10.798 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45999000 1938.9229 10392.4958 6896.7348 107.6350 -81430.0160 636.2421 0.0000 0.0000 24558.1637 -36899.8217 312.0883 -61457.9854 -36728.7323 310.9543 -321.0927 -277.0334 350118.5420 -1.9844 -1.9347 LDB: ============= START OF LOAD BALANCING ============== 70803.2 LDB: ============== END OF LOAD BALANCING =============== 70803.2 LDB: =============== DONE WITH MIGRATION ================ 70803.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70803.6 LDB: Largest compute 100 load 0.045600 is 13.8% of average load 0.329693 LDB: Average compute 0.012467 is 3.8% of average load 0.329693 LDB: TIME 70803.6 LOAD: AVG 0.329693 MAX 0.353884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70803.6 LOAD: AVG 0.329693 MAX 0.353884 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70803.6 LOAD: AVG 0.329693 MAX 0.348618 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70803.6 LDB: =============== DONE WITH MIGRATION ================ 70803.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45999500 341.416 202.851 392.971 202.851 470.792 92.3454 392.971 92.3454 412.146 GPRESSURE: 45999500 419.683 313.467 403.878 117.374 405.291 49.8158 500.731 196.548 426.076 PRESSAVG: 45999500 -17.2409 10.4907 -25.2432 10.4907 -2.80279 24.0077 -25.2432 24.0077 21.8791 GPRESSAVG: 45999500 -18.0961 9.67383 -25.3815 12.1342 -3.42555 22.887 -25.8131 23.249 21.7787 TIMING: 45999500 CPU: 70803, 0.00978548/step Wall: 70803, 0.00978548/step, 10.8741 hours remaining, 3951.605469 MB of memory in use. ENERGY: 45999500 1939.8447 10526.3603 6861.3894 96.7842 -81299.5266 606.8525 0.0000 0.0000 24564.3000 -36703.9955 312.1663 -61268.2955 -36529.2057 310.9744 408.1180 417.0167 349839.4497 0.6118 0.0857 PRESSURE: 46000000 -180.531 -32.4456 40.9137 -32.4456 -108.865 115.772 40.9137 115.772 -345.033 GPRESSURE: 46000000 -186.752 -83.5245 35.471 -101.537 -90.0384 63.342 98.9134 165.517 -354.848 PRESSAVG: 46000000 -16.714 2.34097 13.4916 2.34097 5.7315 13.5898 13.4916 13.5898 5.91789 GPRESSAVG: 46000000 -19.5336 5.4388 15.9698 1.52248 7.61721 14.2494 13.269 16.0531 6.04624 TIMING: 46000000 CPU: 70807.8, 0.0097248/step Wall: 70807.8, 0.0097248/step, 10.8053 hours remaining, 3951.605469 MB of memory 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 1973.9197 10504.0211 6853.5019 89.5683 -81499.2740 706.4123 0.0000 0.0000 24414.4767 -36957.3740 310.2623 -61371.8507 -36780.3250 312.0208 -211.4762 -210.5461 350021.8049 -1.6882 -1.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000000 WRITING COORDINATES TO DCD FILE AT STEP 46000000 WRITING COORDINATES TO RESTART FILE AT STEP 46000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000500 172.172 64.8902 56.3605 64.8902 -275.523 -3.07797 56.3605 -3.07797 379.022 GPRESSURE: 46000500 150.291 187.435 -9.00096 -204.506 -110.85 -93.0365 102.057 -115.238 392.597 PRESSAVG: 46000500 8.0593 -14.1784 15.0908 -14.1784 -34.9324 24.7957 15.0908 24.7957 43.3399 GPRESSAVG: 46000500 7.19815 -12.9609 14.9934 -15.3616 -32.8057 24.6874 16.1196 22.6843 42.963 TIMING: 46000500 CPU: 70812.7, 0.00978819/step Wall: 70812.7, 0.00978818/step, 10.8744 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46000500 1961.2472 10577.9176 6849.9270 102.3465 -81399.8460 658.7231 0.0000 0.0000 24541.7019 -36707.9826 311.8791 -61249.6845 -36541.6763 311.2957 91.8900 144.0126 351372.7387 5.4889 5.7851 LDB: ============= START OF LOAD BALANCING ============== 70818.8 LDB: ============== END OF LOAD BALANCING =============== 70818.8 LDB: =============== DONE WITH MIGRATION ================ 70818.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70819.2 LDB: Largest compute 98 load 0.043500 is 13.2% of average load 0.328575 LDB: Average compute 0.012421 is 3.8% of average load 0.328575 LDB: TIME 70819.2 LOAD: AVG 0.328575 MAX 0.353819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70819.2 LOAD: AVG 0.328575 MAX 0.353819 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70819.2 LOAD: AVG 0.328575 MAX 0.347238 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70819.2 LDB: =============== DONE WITH MIGRATION ================ 70819.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46001000 -822.231 -14.9813 298.231 -14.9813 -144.82 37.635 298.231 37.635 403.317 GPRESSURE: 46001000 -753.479 -67.5737 315.712 4.26132 -147.136 -75.7433 233.337 34.1683 328.642 PRESSAVG: 46001000 -59.6018 15.1129 15.5076 15.1129 10.4592 59.3521 15.5076 59.3521 -43.3906 GPRESSAVG: 46001000 -56.5311 14.2234 14.4237 16.5751 9.46342 59.9446 16.3796 59.2827 -43.3804 TIMING: 46001000 CPU: 70817.6, 0.00971525/step Wall: 70817.6, 0.00971526/step, 10.792 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46001000 1932.0892 10631.8516 6879.6970 84.1183 -81555.0708 683.7065 0.0000 0.0000 24167.1977 -37176.4105 307.1199 -61343.6081 -37009.5662 311.5288 -187.9112 -190.6575 351030.0333 -30.8444 -30.1494 PRESSURE: 46001500 145.793 150.265 332.46 150.265 535.274 -99.9508 332.46 -99.9508 99.9454 GPRESSURE: 46001500 308.177 -54.1924 317.903 36.2033 383.2 -214.488 202.457 -71.3025 151.229 PRESSAVG: 46001500 -32.3664 -23.8535 11.8461 -23.8535 38.5975 -48.5469 11.8461 -48.5469 -18.4356 GPRESSAVG: 46001500 -31.0353 -24.013 12.1755 -23.7309 39.1404 -48.4077 12.1223 -48.1319 -18.3185 TIMING: 46001500 CPU: 70822.4, 0.00960097/step Wall: 70822.4, 0.00960097/step, 10.6637 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46001500 1886.3800 10447.4925 6813.4166 93.2242 -81561.1126 875.6788 0.0000 0.0000 24331.5732 -37113.3474 309.2088 -61444.9205 -36944.7452 310.1794 260.3373 280.8686 351368.6311 -4.0682 -3.4045 PRESSURE: 46002000 551.848 -206.472 276.599 -206.472 256.587 -111.102 276.599 -111.102 358.209 GPRESSURE: 46002000 511.597 -170.436 252.363 -167.023 362.852 -133.424 146.732 -25.5926 351.383 PRESSAVG: 46002000 15.6548 -14.2348 22.8971 -14.2348 -15.903 9.73823 22.8971 9.73823 -5.59655 GPRESSAVG: 46002000 15.8384 -13.0107 22.2317 -15.1304 -15.6169 10.1121 23.5642 9.65942 -4.03817 TIMING: 46002000 CPU: 70827.2, 0.00965729/step Wall: 70827.2, 0.00965729/step, 10.725 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46002000 1938.6933 10471.9733 6811.4776 89.7471 -81877.9143 840.9970 0.0000 0.0000 24377.7522 -37347.2738 309.7956 -61725.0260 -37181.1122 309.6332 388.8812 408.6106 349671.5301 -1.9483 -1.2722 PRESSURE: 46002500 -35.3493 11.3613 216.79 11.3613 503.135 -93.1718 216.79 -93.1718 -265.601 GPRESSURE: 46002500 -43.2183 140.3 242.596 -264.164 485.888 -109.518 138.218 -184.288 -183.419 PRESSAVG: 46002500 -58.9813 -35.3404 -13.0934 -35.3404 3.93763 9.01666 -13.0934 9.01666 -11.9655 GPRESSAVG: 46002500 -59.2906 -35.894 -13.0656 -33.117 5.52082 8.23457 -15.05 8.21038 -12.5102 TIMING: 46002500 CPU: 70832, 0.00970077/step Wall: 70832, 0.00970077/step, 10.7719 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46002500 1967.3871 10452.3565 6828.9899 88.0593 -81367.1198 545.9100 0.0000 0.0000 24301.5356 -37182.8814 308.8271 -61484.4170 -37010.2065 309.2217 67.3951 86.4167 349821.4231 -22.3364 -22.0933 LDB: ============= START OF LOAD BALANCING ============== 70834.2 LDB: ============== END OF LOAD BALANCING =============== 70834.2 LDB: =============== DONE WITH MIGRATION ================ 70834.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70834.6 LDB: Largest compute 2547 load 0.043657 is 13.2% of average load 0.329698 LDB: Average compute 0.012462 is 3.8% of average load 0.329698 LDB: TIME 70834.6 LOAD: AVG 0.329698 MAX 0.352187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70834.6 LOAD: AVG 0.329698 MAX 0.352187 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70834.6 LOAD: AVG 0.329698 MAX 0.349082 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70834.6 LDB: =============== DONE WITH MIGRATION ================ 70834.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46003000 36.302 172.01 -171.036 172.01 -524.792 166.552 -171.036 166.552 -356.604 GPRESSURE: 46003000 -72.5373 178.934 -250.25 196.966 -476.026 81.4537 -71.4444 125.17 -167.015 PRESSAVG: 46003000 -34.9572 -31.6018 38.5569 -31.6018 45.1565 61.0092 38.5569 61.0092 17.9421 GPRESSAVG: 46003000 -35.5097 -33.9714 40.5854 -30.3608 45.4722 60.8968 38.8234 59.8743 19.1049 TIMING: 46003000 CPU: 70836.9, 0.00969964/step Wall: 70836.9, 0.00969964/step, 10.7693 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46003000 1873.8969 10521.0753 6868.8544 80.9857 -81290.6242 450.0236 0.0000 0.0000 24374.8454 -37120.9429 309.7587 -61495.7883 -36941.4375 309.7779 -281.6983 -238.5261 350625.8839 9.3805 9.6891 PRESSURE: 46003500 143.679 -120.881 -15.891 -120.881 -245.081 159.197 -15.891 159.197 102.545 GPRESSURE: 46003500 161.02 -161.002 -107.861 -194.467 -248.369 19.5122 -66.5306 42.0705 80.8403 PRESSAVG: 46003500 -38.4612 -49.9137 17.0276 -49.9137 -44.1105 44.9628 17.0276 44.9628 -28.0156 GPRESSAVG: 46003500 -39.2172 -49.0506 17.4279 -51.6925 -44.9143 43.3868 17.5759 45.5968 -27.5182 TIMING: 46003500 CPU: 70841.7, 0.00962349/step Wall: 70841.7, 0.00962349/step, 10.6834 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46003500 1884.5581 10389.2566 6857.6767 79.1894 -81326.6936 604.0735 0.0000 0.0000 24425.0891 -37086.8501 310.3972 -61511.9392 -36905.7852 309.9571 0.3810 -2.1695 350202.9252 -36.8624 -37.2166 PRESSURE: 46004000 505.566 -228.836 -67.9527 -228.836 245.146 -95.5478 -67.9527 -95.5478 -159.352 GPRESSURE: 46004000 603.615 -158.044 7.26563 -212.765 378.404 -164.973 -145.878 51.7344 -242.387 PRESSAVG: 46004000 25.3969 -4.84442 -18.1404 -4.84442 -6.95369 10.8754 -18.1404 10.8754 -15.3711 GPRESSAVG: 46004000 25.3406 -4.40903 -19.5354 -2.39064 -7.86137 9.34918 -20.3251 10.3047 -14.5242 TIMING: 46004000 CPU: 70846.6, 0.00971301/step Wall: 70846.6, 0.00971302/step, 10.7814 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46004000 1936.1885 10487.2887 6893.3604 83.0331 -81668.0451 861.9931 0.0000 0.0000 24441.5785 -36964.6028 310.6068 -61406.1813 -36800.4583 310.4727 197.1199 246.5438 350988.3435 1.0240 0.9850 LDB: ============= START OF LOAD BALANCING ============== 70849.7 LDB: ============== END OF LOAD BALANCING =============== 70849.7 LDB: =============== DONE WITH MIGRATION ================ 70849.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70850.1 LDB: Largest compute 130 load 0.044865 is 13.6% of average load 0.329898 LDB: Average compute 0.012438 is 3.8% of average load 0.329898 LDB: TIME 70850.1 LOAD: AVG 0.329898 MAX 0.353073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70850.1 LOAD: AVG 0.329898 MAX 0.353073 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70850.1 LOAD: AVG 0.329898 MAX 0.349319 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70850.1 LDB: =============== DONE WITH MIGRATION ================ 70850.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46004500 -205.63 -301.374 96.1864 -301.374 -38.7564 101.724 96.1864 101.724 -371.235 GPRESSURE: 46004500 -206.397 -250.144 160.321 -92.3281 19.2035 115.424 -87.9656 354.216 -330.169 PRESSAVG: 46004500 2.47073 42.9097 3.18519 42.9097 25.6769 80.8672 3.18519 80.8672 15.728 GPRESSAVG: 46004500 2.85048 41.7854 4.44086 43.0786 25.533 82.0866 3.07723 81.968 16.3751 TIMING: 46004500 CPU: 70851.5, 0.00978008/step Wall: 70851.5, 0.00978008/step, 10.8545 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46004500 1946.9289 10491.2543 6923.9927 87.2903 -81550.3816 635.9856 0.0000 0.0000 24392.6701 -37072.2596 309.9852 -61464.9297 -36893.8195 309.9810 -205.2069 -172.4541 350198.1534 14.6252 14.9195 WRITING COORDINATES TO DCD FILE AT STEP 46005000 WRITING COORDINATES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46005000 -217.662 -82.0747 89.2819 -82.0747 69.053 -296.241 89.2819 -296.241 -427.949 GPRESSURE: 46005000 -192.442 -151.966 123.055 109.666 225.504 -267.716 99.6501 -214.115 -530.505 PRESSAVG: 46005000 58.9726 46.9278 15.6533 46.9278 -20.205 50.4733 15.6533 50.4733 0.81733 GPRESSAVG: 46005000 58.4502 46.7906 15.2562 50.2409 -19.4681 50.8646 15.0116 51.7995 0.652458 TIMING: 46005000 CPU: 70856.3, 0.00970736/step Wall: 70856.3, 0.00970736/step, 10.7725 hours remaining, 3951.605469 MB of memory 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 1933.1485 10409.7044 6889.5383 95.6775 -81510.5471 491.0838 0.0000 0.0000 24509.0767 -37182.3179 311.4645 -61691.3945 -36994.6345 310.7366 -192.1862 -165.8143 350826.7460 13.1950 13.2115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46005000 WRITING VELOCITIES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46005500 152.62 14.1658 30.0821 14.1658 497.056 -369.143 30.0821 -369.143 26.545 GPRESSURE: 46005500 80.3486 -22.2115 126.629 -128.812 571.041 -389.512 44.2716 -224.608 79.8651 PRESSAVG: 46005500 -40.8492 26.69 -2.65653 26.69 11.524 27.9916 -2.65653 27.9916 -38.4675 GPRESSAVG: 46005500 -39.0117 26.7029 -2.36997 24.6426 11.3765 28.9203 -1.08377 26.622 -37.4973 TIMING: 46005500 CPU: 70861.2, 0.00982031/step Wall: 70861.2, 0.00982031/step, 10.8965 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46005500 1896.3096 10502.3022 6820.9899 91.0868 -81660.6033 611.9447 0.0000 0.0000 24433.6750 -37304.2951 310.5063 -61737.9701 -37134.8925 309.9734 225.4067 243.7515 348715.5741 -22.5975 -21.7109 LDB: ============= START OF LOAD BALANCING ============== 70865.4 LDB: ============== END OF LOAD BALANCING =============== 70865.4 LDB: =============== DONE WITH MIGRATION ================ 70865.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70865.8 LDB: Largest compute 2662 load 0.042646 is 13.0% of average load 0.329177 LDB: Average compute 0.012439 is 3.8% of average load 0.329177 LDB: TIME 70865.8 LOAD: AVG 0.329177 MAX 0.352938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70865.8 LOAD: AVG 0.329177 MAX 0.352938 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70865.8 LOAD: AVG 0.329177 MAX 0.347287 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70865.8 LDB: =============== DONE WITH MIGRATION ================ 70865.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46006000 258.579 47.6221 -220.339 47.6221 501.541 135.528 -220.339 135.528 -381.863 GPRESSURE: 46006000 351.33 -77.8551 -218.833 260.903 339.056 286.004 -337.628 94.9629 -275.717 PRESSAVG: 46006000 9.0742 43.2982 -52.0734 43.2982 28.694 -26.7696 -52.0734 -26.7696 12.2911 GPRESSAVG: 46006000 9.33607 42.4313 -52.4903 43.8713 31.1384 -26.1571 -52.7365 -26.8093 12.7141 TIMING: 46006000 CPU: 70866.1, 0.00978956/step Wall: 70866.1, 0.00978956/step, 10.861 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46006000 1878.3387 10466.0219 6887.9166 83.8341 -81421.0674 646.1513 0.0000 0.0000 24365.8592 -37092.9455 309.6445 -61458.8047 -36917.5260 310.2879 126.0854 138.2230 350284.6207 16.6864 17.7295 PRESSURE: 46006500 325.177 85.43 27.6147 85.43 468.522 -99.9638 27.6147 -99.9638 39.1897 GPRESSURE: 46006500 338.719 38.9312 46.2556 204.685 325.64 -159.862 85.7866 -320.126 115.893 PRESSAVG: 46006500 31.0963 37.7848 30.2406 37.7848 -1.11197 38.7657 30.2406 38.7657 -2.42522 GPRESSAVG: 46006500 31.0933 35.7218 29.812 37.6814 -1.18519 39.7749 28.6219 39.6283 -1.71177 TIMING: 46006500 CPU: 70871, 0.00967634/step Wall: 70871, 0.00967634/step, 10.734 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46006500 1872.1466 10632.6208 6832.1973 85.6210 -81398.0736 551.8322 0.0000 0.0000 24546.5500 -36877.1056 311.9408 -61423.6556 -36708.0951 310.9748 277.6296 260.0841 349621.3506 9.1864 9.3988 PRESSURE: 46007000 -121.679 105.697 124.454 105.697 -109.868 -103.268 124.454 -103.268 360.612 GPRESSURE: 46007000 19.7384 -28.5259 98.8499 71.8529 -92.4618 -40.1444 44.0858 -253.861 316.638 PRESSAVG: 46007000 12.0109 29.0415 32.6032 29.0415 34.2706 -1.84115 32.6032 -1.84115 4.31845 GPRESSAVG: 46007000 12.258 29.4831 31.5765 28.1366 33.9346 -2.33395 34.1939 -0.224511 4.63683 TIMING: 46007000 CPU: 70875.8, 0.00975532/step Wall: 70875.8, 0.00975532/step, 10.8203 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46007000 1913.9926 10461.5026 6827.0663 92.3036 -81433.8465 702.9573 0.0000 0.0000 24451.5238 -36984.5003 310.7331 -61436.0241 -36801.3368 311.3302 43.0215 81.3048 349429.9878 16.8667 16.9431 LDB: ============= START OF LOAD BALANCING ============== 70880.9 LDB: ============== END OF LOAD BALANCING =============== 70880.9 LDB: =============== DONE WITH MIGRATION ================ 70880.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70881.3 LDB: Largest compute 2503 load 0.045434 is 13.7% of average load 0.330661 LDB: Average compute 0.012460 is 3.8% of average load 0.330661 LDB: TIME 70881.3 LOAD: AVG 0.330661 MAX 0.363119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70881.3 LOAD: AVG 0.330661 MAX 0.363119 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70881.3 LOAD: AVG 0.330661 MAX 0.350182 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70881.3 LDB: =============== DONE WITH MIGRATION ================ 70881.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46007500 -125.941 143.734 -17.7218 143.734 551.776 331.551 -17.7218 331.551 -440.589 GPRESSURE: 46007500 -129.207 124.028 96.3955 -34.1543 530.851 398.999 -18.06 249.216 -326.771 PRESSAVG: 46007500 -10.3867 12.4991 39.6163 12.4991 16.6471 26.0895 39.6163 26.0895 10.7701 GPRESSAVG: 46007500 -12.0372 11.3463 40.6619 13.8944 18.4926 26.7115 38.3819 25.1415 11.6909 TIMING: 46007500 CPU: 70880.7, 0.00975447/step Wall: 70880.7, 0.00975447/step, 10.818 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46007500 1902.7277 10364.8108 6860.9117 77.7192 -81455.0249 599.6015 0.0000 0.0000 24480.3697 -37168.8843 311.0997 -61649.2541 -36986.0477 310.0432 -4.9180 24.9575 351304.0267 5.6768 6.0488 PRESSURE: 46008000 -296.209 -128.054 -83.1575 -128.054 -308.625 96.0364 -83.1575 96.0364 332.922 GPRESSURE: 46008000 -270.461 12.8198 -156.349 -129.682 -230.074 223.205 -22.6142 164.972 277.317 PRESSAVG: 46008000 50.0254 -0.604515 17.7863 -0.604515 12.2555 44.599 17.7863 44.599 8.75332 GPRESSAVG: 46008000 49.6695 0.729026 17.3496 0.360868 11.6654 45.107 18.6098 46.4263 9.33087 TIMING: 46008000 CPU: 70885.6, 0.00969016/step Wall: 70885.6, 0.00969016/step, 10.7453 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46008000 1898.9934 10326.5566 6954.6282 90.9326 -81320.9487 655.8716 0.0000 0.0000 24426.8280 -36967.1382 310.4193 -61393.9662 -36786.8756 310.2778 -90.6375 -74.4063 350171.2110 23.6781 23.5552 PRESSURE: 46008500 127.436 -30.0238 118.691 -30.0238 -365.411 55.0573 118.691 55.0573 -357.685 GPRESSURE: 46008500 136.492 -9.21936 153.734 1.22448 -255.985 -39.1629 29.4275 -81.1929 -403.263 PRESSAVG: 46008500 -42.8872 4.76514 -22.0864 4.76514 76.1913 52.7673 -22.0864 52.7673 -21.8069 GPRESSAVG: 46008500 -44.2898 3.85639 -20.1168 4.77476 77.1619 52.665 -22.3254 51.1275 -21.397 TIMING: 46008500 CPU: 70890.4, 0.00975886/step Wall: 70890.4, 0.00975886/step, 10.8201 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46008500 1917.7532 10379.2334 6834.6861 94.3975 -81330.0397 568.5494 0.0000 0.0000 24505.9698 -37029.4503 311.4251 -61535.4200 -36854.6606 310.1485 -198.5534 -174.2519 352345.4459 3.8324 3.8250 LDB: ============= START OF LOAD BALANCING ============== 70896.5 LDB: ============== END OF LOAD BALANCING =============== 70896.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70896.5 LDB: ============= START OF LOAD BALANCING ============== 70896.9 LDB: Largest compute 77 load 0.041499 is 12.5% of average load 0.331636 LDB: Average compute 0.012465 is 3.8% of average load 0.331636 LDB: TIME 70896.9 LOAD: AVG 0.331636 MAX 0.354272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70896.9 LOAD: AVG 0.331636 MAX 0.354272 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70896.9 LOAD: AVG 0.331636 MAX 0.351158 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70896.9 LDB: =============== DONE WITH MIGRATION ================ 70896.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46009000 -160.477 172.714 -45.7059 172.714 -131.243 118.443 -45.7059 118.443 -401.841 GPRESSURE: 46009000 -23.8154 115.481 -69.0193 -24.4932 -113.095 -62.0213 72.3844 -170.15 -426.797 PRESSAVG: 46009000 -49.24 9.38647 14.7321 9.38647 42.8928 6.05669 14.7321 6.05669 -19.8738 GPRESSAVG: 46009000 -50.5334 9.25397 14.3754 9.06182 44.2062 6.60025 15.4303 6.51136 -17.6879 TIMING: 46009000 CPU: 70895.3, 0.00970834/step Wall: 70895.3, 0.00970834/step, 10.7628 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46009000 1894.9187 10433.1979 6875.1438 91.3813 -81440.2393 480.7524 0.0000 0.0000 24345.5084 -37319.3368 309.3859 -61664.8452 -37139.4348 309.6512 -231.1873 -187.9023 350234.0296 -8.7403 -8.0050 PRESSURE: 46009500 159.237 226.017 -298.727 226.017 -35.8737 -100.013 -298.727 -100.013 74.4491 GPRESSURE: 46009500 177.456 123.64 -85.5417 227.242 -52.0123 -53.0336 -254.467 -120.948 121.471 PRESSAVG: 46009500 -96.272 32.6648 -84.7503 32.6648 54.8572 39.7611 -84.7503 39.7611 26.5659 GPRESSAVG: 46009500 -95.5277 30.787 -84.0644 33.1115 54.1455 38.3291 -85.7396 41.4035 27.5052 TIMING: 46009500 CPU: 70900.1, 0.0095841/step Wall: 70900.1, 0.0095841/step, 10.6237 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46009500 1894.5957 10389.3519 6835.7682 91.0960 -81381.8755 582.9700 0.0000 0.0000 24349.3694 -37238.7243 309.4350 -61588.0937 -37064.3185 309.0307 65.9376 82.3048 350623.0768 -4.9497 -4.6257 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 -230.777 3.08087 -227.339 3.08087 -115.832 -157.958 -227.339 -157.958 466.239 GPRESSURE: 46010000 -261.633 -10.4115 -187.834 88.3553 -32.6856 -80.1989 -91.7266 -112.01 439.259 PRESSAVG: 46010000 -38.322 17.877 8.31918 17.877 19.9896 22.1143 8.31918 22.1143 -23.7483 GPRESSAVG: 46010000 -37.5964 18.3415 7.41791 17.197 20.8605 23.9897 8.47581 19.5534 -23.0505 TIMING: 46010000 CPU: 70904.9, 0.00973341/step Wall: 70904.9, 0.00973341/step, 10.7879 hours remaining, 3951.605469 MB of memory 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 1907.9826 10425.1863 6815.4044 95.1309 -81497.4435 608.5259 0.0000 0.0000 24207.0105 -37438.2028 307.6258 -61645.2133 -37248.7978 308.6276 39.8771 48.3133 349437.6835 -14.0269 -13.2622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46010000 PRESSURE: 46010500 -23.761 -65.1099 -26.1315 -65.1099 -190.832 -220.109 -26.1315 -220.109 -15.4336 GPRESSURE: 46010500 39.02 45.9375 90.6783 -193.106 -238.971 -172.766 -28.3647 -271.597 5.69555 PRESSAVG: 46010500 -62.373 54.548 -43.3258 54.548 20.642 47.2402 -43.3258 47.2402 23.8164 GPRESSAVG: 46010500 -62.823 55.4321 -42.7515 53.5335 17.9581 47.4819 -41.0077 46.0945 22.2084 TIMING: 46010500 CPU: 70909.8, 0.00974653/step Wall: 70909.8, 0.00974653/step, 10.8011 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46010500 1928.4851 10446.1898 6916.4057 89.3416 -81720.3780 757.0096 0.0000 0.0000 24401.0048 -37181.9413 310.0911 -61582.9462 -37007.0262 309.0391 -76.6755 -64.7517 349713.6929 -5.9715 -7.5522 LDB: ============= START OF LOAD BALANCING ============== 70912 LDB: ============== END OF LOAD BALANCING =============== 70912 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70912 LDB: ============= START OF LOAD BALANCING ============== 70912.4 LDB: Largest compute 2503 load 0.043724 is 13.3% of average load 0.328257 LDB: Average compute 0.012432 is 3.8% of average load 0.328257 LDB: TIME 70912.4 LOAD: AVG 0.328257 MAX 0.358405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70912.4 LOAD: AVG 0.328257 MAX 0.358405 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70912.4 LOAD: AVG 0.328257 MAX 0.347645 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70912.4 LDB: =============== DONE WITH MIGRATION ================ 70912.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46011000 -260.62 255.961 245.397 255.961 -396.093 -8.74496 245.397 -8.74496 84.6368 GPRESSURE: 46011000 -206.357 162.37 194.911 25.2155 -343.596 -118.52 -35.327 62.7679 123.051 PRESSAVG: 46011000 -7.58665 -4.25114 -22.3858 -4.25114 11.4695 2.73309 -22.3858 2.73309 -4.59325 GPRESSAVG: 46011000 -8.81508 -5.27787 -24.0617 -4.91375 9.95538 4.46045 -21.8058 2.48098 -2.8592 TIMING: 46011000 CPU: 70914.7, 0.00971201/step Wall: 70914.7, 0.00971201/step, 10.7614 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46011000 1867.7626 10357.7914 6866.0825 92.7105 -81233.2007 409.5814 0.0000 0.0000 24456.5144 -37182.7579 310.7966 -61639.2723 -36998.1001 310.4427 -190.6921 -142.3007 350816.9985 -0.2368 -0.5730 PRESSURE: 46011500 -506.457 417.598 -171.107 417.598 -161.094 84.3378 -171.107 84.3378 -260.13 GPRESSURE: 46011500 -487.067 406.204 -257.879 251.607 -190.276 280.805 -131.617 -35.2453 -260.74 PRESSAVG: 46011500 1.71787 2.01146 -42.9343 2.01146 -2.96778 -56.3641 -42.9343 -56.3641 7.41495 GPRESSAVG: 46011500 -0.153772 2.53726 -42.5704 0.912849 -2.65314 -56.3108 -41.4917 -56.0795 6.67268 TIMING: 46011500 CPU: 70919.5, 0.00972863/step Wall: 70919.5, 0.00972863/step, 10.7785 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46011500 1880.0556 10442.8096 6863.5659 93.5159 -80973.8027 455.7624 0.0000 0.0000 24196.6654 -37041.4279 307.4944 -61238.0933 -36864.7523 309.8898 -309.2272 -312.6944 351357.3419 2.0550 1.2886 PRESSURE: 46012000 280.536 77.4797 -100.527 77.4797 511.587 105.562 -100.527 105.562 -173.29 GPRESSURE: 46012000 411.757 32.4739 -278.443 -103.29 307.657 167.057 156.273 45.8699 -24.0305 PRESSAVG: 46012000 -52.5495 30.1435 -2.21514 30.1435 -37.1527 -31.427 -2.21514 -31.427 -14.2877 GPRESSAVG: 46012000 -51.2681 30.1332 -1.01048 30.452 -37.7606 -28.853 -3.35511 -32.9796 -15.2274 TIMING: 46012000 CPU: 70924.4, 0.00968269/step Wall: 70924.4, 0.00968269/step, 10.7263 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46012000 1911.8465 10416.1122 6799.9759 94.2133 -81300.1318 662.9024 0.0000 0.0000 24467.6381 -36947.4435 310.9379 -61415.0815 -36770.9115 310.3624 206.2779 231.7946 350350.4141 -34.6633 -34.7520 LDB: ============= START OF LOAD BALANCING ============== 70927.5 LDB: ============== END OF LOAD BALANCING =============== 70927.5 LDB: =============== DONE WITH MIGRATION ================ 70927.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70927.9 LDB: Largest compute 107 load 0.044282 is 13.4% of average load 0.330705 LDB: Average compute 0.012479 is 3.8% of average load 0.330705 LDB: TIME 70928 LOAD: AVG 0.330705 MAX 0.372439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70928 LOAD: AVG 0.330705 MAX 0.372439 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70928 LOAD: AVG 0.330705 MAX 0.350164 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70928 LDB: =============== DONE WITH MIGRATION ================ 70928 Info: useSync: 1 useProxySync: 0 PRESSURE: 46012500 -354.598 249.047 -323.912 249.047 148.286 145.599 -323.912 145.599 263.215 GPRESSURE: 46012500 -254.162 275.248 -245.363 282.695 119.623 186.781 -370.044 -97.42 248.299 PRESSAVG: 46012500 -24.1953 43.3176 -14.2161 43.3176 25.4807 10.8815 -14.2161 10.8815 -10.0164 GPRESSAVG: 46012500 -24.1437 43.5461 -12.7312 41.7675 25.4295 9.28367 -13.602 10.3424 -11.1036 TIMING: 46012500 CPU: 70929.3, 0.00976984/step Wall: 70929.3, 0.00976984/step, 10.8215 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46012500 1933.8398 10429.3528 6875.4128 80.8905 -81207.3012 477.3707 0.0000 0.0000 24244.3306 -37166.1041 308.1001 -61410.4347 -36993.4524 310.0178 18.9675 37.9200 349702.5044 -2.9103 -3.2726 PRESSURE: 46013000 506.996 -21.904 -223.363 -21.904 85.1257 -159.605 -223.363 -159.605 256.488 GPRESSURE: 46013000 366.518 -72.6432 -193.464 -184.53 214.909 -107.967 -84.4647 -189.142 347.699 PRESSAVG: 46013000 19.2516 31.4023 -9.12663 31.4023 22.2109 -80.2728 -9.12663 -80.2728 6.22221 GPRESSAVG: 46013000 19.3023 30.4899 -11.3504 33.2393 22.6276 -80.1134 -7.86117 -79.2403 8.2107 TIMING: 46013000 CPU: 70934.1, 0.00967898/step Wall: 70934.1, 0.00967898/step, 10.7195 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46013000 1894.8767 10592.9231 6815.1263 89.3578 -81652.4466 821.9998 0.0000 0.0000 24535.4373 -36902.7256 311.7995 -61438.1629 -36730.7992 310.6273 282.8699 309.7083 349228.6066 15.8949 16.7135 PRESSURE: 46013500 -159.265 96.0503 151.906 96.0503 -59.9013 -208.118 151.906 -208.118 -230.992 GPRESSURE: 46013500 -149.949 -29.3396 236.942 45.4678 -23.8986 -45.2375 35.7152 -220.668 -185.72 PRESSAVG: 46013500 -69.0161 -24.585 -5.36033 -24.585 58.4436 -52.7922 -5.36033 -52.7922 -25.41 GPRESSAVG: 46013500 -71.4093 -25.5497 -5.27151 -24.6294 59.2823 -51.4397 -5.0328 -50.6319 -26.0795 TIMING: 46013500 CPU: 70939, 0.00975169/step Wall: 70939, 0.00975169/step, 10.7986 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46013500 1934.4936 10381.7624 6865.6419 85.9757 -81281.2956 548.8871 0.0000 0.0000 24480.6118 -36983.9232 311.1028 -61464.5349 -36812.7528 311.0245 -150.0529 -119.8559 349191.0812 -11.9941 -12.7355 LDB: ============= START OF LOAD BALANCING ============== 70943.1 LDB: ============== END OF LOAD BALANCING =============== 70943.1 LDB: =============== DONE WITH MIGRATION ================ 70943.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70943.5 LDB: Largest compute 132 load 0.044130 is 13.3% of average load 0.331001 LDB: Average compute 0.012458 is 3.8% of average load 0.331001 LDB: TIME 70943.5 LOAD: AVG 0.331001 MAX 0.361664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70943.5 LOAD: AVG 0.331001 MAX 0.361664 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70943.5 LOAD: AVG 0.331001 MAX 0.349379 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70943.5 LDB: =============== DONE WITH MIGRATION ================ 70943.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46014000 69.2028 29.5556 -54.2337 29.5556 -243.095 269.75 -54.2337 269.75 369.292 GPRESSURE: 46014000 57.0748 -177.869 38.0496 19.9428 -172.364 322.819 29.3499 93.1114 422.059 PRESSAVG: 46014000 -19.3788 -14.0149 -2.69864 -14.0149 -14.3833 -18.846 -2.69864 -18.846 -3.53819 GPRESSAVG: 46014000 -20.7855 -13.8954 -0.51082 -13.9202 -13.8822 -20.3844 -1.09821 -19.529 -1.92014 TIMING: 46014000 CPU: 70943.9, 0.00979696/step Wall: 70943.9, 0.00979696/step, 10.8474 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46014000 1893.1465 10496.2606 6910.0702 96.4978 -81290.2318 498.9102 0.0000 0.0000 24480.4076 -36914.9389 311.1002 -61395.3465 -36731.1488 311.4719 65.1332 102.2567 349451.6242 -12.4334 -12.1959 PRESSURE: 46014500 291.945 130.223 1.21478 130.223 560.512 234.369 1.21478 234.369 289.473 GPRESSURE: 46014500 371.972 122.057 -4.7417 254.793 509.178 157.846 76.848 251.185 345.71 PRESSAVG: 46014500 2.25839 20.7088 15.0899 20.7088 -4.66573 30.7473 15.0899 30.7473 -0.435897 GPRESSAVG: 46014500 1.47948 21.5109 14.1757 22.7895 -3.94042 32.5323 15.8206 30.4584 -0.59956 TIMING: 46014500 CPU: 70948.8, 0.00980382/step Wall: 70948.8, 0.00980383/step, 10.8537 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46014500 1881.5337 10516.7963 6880.5346 84.2531 -81492.3600 676.7413 0.0000 0.0000 24526.5581 -36925.9428 311.6867 -61452.5009 -36747.4415 311.6208 380.6432 408.9535 348311.8513 -0.9477 -1.0202 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 125.399 60.8822 269.536 60.8822 -76.3536 -82.2165 269.536 -82.2165 281.671 GPRESSURE: 46015000 22.9525 66.739 149.227 59.9321 232.308 -105.611 151.59 -110.832 252.515 PRESSAVG: 46015000 21.0906 -18.2732 -11.3218 -18.2732 -39.2972 19.2123 -11.3218 19.2123 5.44333 GPRESSAVG: 46015000 22.3639 -19.2099 -11.7346 -18.5784 -41.505 20.3835 -11.9612 18.8994 6.16707 TIMING: 46015000 CPU: 70953.6, 0.00969243/step Wall: 70953.6, 0.00969243/step, 10.729 hours remaining, 3951.605469 MB of memory 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 1937.1255 10319.4648 6875.7302 94.4510 -81332.4842 569.0055 0.0000 0.0000 24388.4564 -37148.2508 309.9317 -61536.7072 -36976.0280 311.0102 110.2388 169.2584 350007.7768 -4.2544 -4.3247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46015000 LDB: ============= START OF LOAD BALANCING ============== 70958.7 LDB: ============== END OF LOAD BALANCING =============== 70958.7 LDB: =============== DONE WITH MIGRATION ================ 70958.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70959.1 LDB: Largest compute 132 load 0.044876 is 13.6% of average load 0.330052 LDB: Average compute 0.012465 is 3.8% of average load 0.330052 LDB: TIME 70959.1 LOAD: AVG 0.330052 MAX 0.36553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70959.1 LOAD: AVG 0.330052 MAX 0.36553 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70959.1 LOAD: AVG 0.330052 MAX 0.348877 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70959.1 LDB: =============== DONE WITH MIGRATION ================ 70959.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46015500 412.42 -185.322 269.808 -185.322 -261.041 -188.664 269.808 -188.664 -215.313 GPRESSURE: 46015500 296.431 -99.5926 35.7492 -49.1965 -100.454 -168.637 219.246 -315.682 -217.597 PRESSAVG: 46015500 -3.29706 -17.9293 -45.2821 -17.9293 30.1585 10.2589 -45.2821 10.2589 -2.86698 GPRESSAVG: 46015500 -3.98225 -17.5627 -45.1647 -18.6871 30.6912 9.21779 -44.605 10.7901 -2.46842 TIMING: 46015500 CPU: 70958.5, 0.00976602/step Wall: 70958.5, 0.00976602/step, 10.8091 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46015500 1875.5021 10407.8121 6856.5156 91.4463 -81358.1015 355.4080 0.0000 0.0000 24307.0513 -37464.3661 308.8972 -61771.4175 -37287.9344 309.6616 -21.3112 -7.2067 349896.3172 7.9981 8.0802 PRESSURE: 46016000 -104.723 -206.383 59.9618 -206.383 -457.661 -195.107 59.9618 -195.107 -792.454 GPRESSURE: 46016000 -61.4691 -356.793 -45.4723 -222.33 -472.865 -233.544 40.7379 -199.161 -766.503 PRESSAVG: 46016000 53.0706 -19.2214 -4.86544 -19.2214 -62.8548 -3.27996 -4.86544 -3.27996 -27.8461 GPRESSAVG: 46016000 53.6196 -20.4106 -2.94637 -19.6128 -63.2697 -1.88058 -4.36434 -0.984334 -28.5385 TIMING: 46016000 CPU: 70963.4, 0.00970139/step Wall: 70963.4, 0.00970139/step, 10.7362 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46016000 1894.1836 10453.5532 6867.8159 89.2521 -81154.8532 422.7798 0.0000 0.0000 24331.6524 -37095.6163 309.2098 -61427.2687 -36918.5845 309.9999 -451.6127 -433.6123 350186.0907 -12.5434 -12.7295 PRESSURE: 46016500 607.336 -4.85341 323.841 -4.85341 371.401 -104.111 323.841 -104.111 66.7392 GPRESSURE: 46016500 535.394 -95.015 246.501 25.7306 430.893 -41.2367 343.686 -171.945 76.0803 PRESSAVG: 46016500 8.49665 5.94408 -26.6825 5.94408 -61.9048 -75.131 -26.6825 -75.131 15.3686 GPRESSAVG: 46016500 10.7227 4.43512 -25.8634 5.81495 -64.3918 -75.6974 -28.2581 -73.4698 16.5051 TIMING: 46016500 CPU: 70968.2, 0.0097322/step Wall: 70968.2, 0.0097322/step, 10.769 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46016500 1883.7493 10554.9408 6842.2399 81.9479 -81832.4593 742.1600 0.0000 0.0000 24429.6843 -37297.7370 310.4556 -61727.4213 -37126.3446 310.1130 348.4921 347.4557 348554.7996 -12.6798 -12.3880 LDB: ============= START OF LOAD BALANCING ============== 70974.3 LDB: ============== END OF LOAD BALANCING =============== 70974.3 LDB: =============== DONE WITH MIGRATION ================ 70974.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70974.7 LDB: Largest compute 132 load 0.044539 is 13.5% of average load 0.330408 LDB: Average compute 0.012473 is 3.8% of average load 0.330408 LDB: TIME 70974.7 LOAD: AVG 0.330408 MAX 0.351953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70974.7 LOAD: AVG 0.330408 MAX 0.351953 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70974.7 LOAD: AVG 0.330408 MAX 0.349854 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70974.7 LDB: =============== DONE WITH MIGRATION ================ 70974.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46017000 74.4535 -47.5324 -347.92 -47.5324 -173.685 -117.861 -347.92 -117.861 621.895 GPRESSURE: 46017000 20.0038 -85.2218 -195.737 17.0832 -115.591 -11.8274 -283.745 -15.2933 618.889 PRESSAVG: 46017000 18.2037 -38.2515 29.416 -38.2515 -73.0448 0.703042 29.416 0.703042 3.90783 GPRESSAVG: 46017000 17.8371 -35.368 28.4656 -37.6604 -72.5254 -0.475928 31.9937 -1.49086 3.2917 TIMING: 46017000 CPU: 70973.1, 0.00973037/step Wall: 70973.1, 0.00973037/step, 10.7656 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46017000 1866.2800 10510.4609 6855.6368 82.1500 -81296.2449 377.9121 0.0000 0.0000 24477.8503 -37125.9547 311.0677 -61603.8051 -36945.5527 309.3897 174.2212 174.4341 349599.9957 -16.9777 -17.1322 PRESSURE: 46017500 -418.541 312.925 1.64714 312.925 -142.776 167.403 1.64714 167.403 -566.109 GPRESSURE: 46017500 -290.932 239.249 11.8027 114.585 -177.633 -18.6033 90.5409 90.0008 -607.67 PRESSAVG: 46017500 15.1093 11.2616 -7.64538 11.2616 -12.021 18.5635 -7.64538 18.5635 1.27753 GPRESSAVG: 46017500 15.0335 9.87542 -7.62601 12.5346 -12.8319 20.0225 -7.24134 18.2969 1.85337 TIMING: 46017500 CPU: 70978, 0.00975942/step Wall: 70978, 0.00975943/step, 10.7964 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46017500 1914.4289 10626.6683 6831.5186 84.6426 -81432.3041 673.4140 0.0000 0.0000 24475.3237 -36826.3081 311.0356 -61301.6317 -36644.2591 311.1540 -375.8088 -358.7450 351131.2735 1.4553 1.3517 PRESSURE: 46018000 -129.194 -388.059 204.104 -388.059 -582.084 -111.131 204.104 -111.131 -609.765 GPRESSURE: 46018000 -225.777 -419.441 235.883 -531.552 -518.583 -139.272 191.605 -57.1613 -556.357 PRESSAVG: 46018000 -46.7293 -21.9608 -1.81298 -21.9608 -10.0631 0.614873 -1.81298 0.614873 -11.9882 GPRESSAVG: 46018000 -47.4597 -22.1699 0.514007 -22.2066 -9.62229 0.545324 -2.08966 2.79809 -11.3169 TIMING: 46018000 CPU: 70982.9, 0.00979595/step Wall: 70982.9, 0.00979595/step, 10.8354 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46018000 1934.2666 10532.1514 6832.5457 84.9391 -81229.2975 498.9026 0.0000 0.0000 24436.4909 -36910.0012 310.5421 -61346.4921 -36732.5570 311.1603 -440.3477 -433.5722 349994.9809 -22.9269 -22.7996 PRESSURE: 46018500 137.199 22.8275 -230.837 22.8275 368.601 15.2216 -230.837 15.2216 -45.1208 GPRESSURE: 46018500 261.367 102.66 -231.074 113.531 350.028 -146.331 -49.8171 129.679 -148.036 PRESSAVG: 46018500 -16.5324 62.0348 27.2496 62.0348 30.3382 -46.7547 27.2496 -46.7547 1.34607 GPRESSAVG: 46018500 -17.4259 62.7497 27.4626 61.8485 31.3152 -46.5154 27.2437 -44.6647 0.0860855 TIMING: 46018500 CPU: 70987.7, 0.0097353/step Wall: 70987.7, 0.0097353/step, 10.767 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46018500 1899.8597 10437.6168 6809.6256 92.1917 -81282.7045 666.4060 0.0000 0.0000 24542.5278 -36834.4770 311.8896 -61377.0048 -36661.8634 311.8267 153.5599 154.4532 351450.5343 5.0506 4.6585 LDB: ============= START OF LOAD BALANCING ============== 70989.9 LDB: ============== END OF LOAD BALANCING =============== 70989.9 LDB: =============== DONE WITH MIGRATION ================ 70989.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70990.3 LDB: Largest compute 2632 load 0.043471 is 13.2% of average load 0.328500 LDB: Average compute 0.012404 is 3.8% of average load 0.328500 LDB: TIME 70990.3 LOAD: AVG 0.3285 MAX 0.356418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 70990.3 LOAD: AVG 0.3285 MAX 0.356418 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 70990.3 LOAD: AVG 0.3285 MAX 0.34742 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 70990.3 LDB: =============== DONE WITH MIGRATION ================ 70990.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46019000 -397.335 94.9552 296.159 94.9552 6.44356 20.4893 296.159 20.4893 -219.627 GPRESSURE: 46019000 -196.62 67.9766 298.584 251.553 -97.4404 71.2506 363.142 -46.1661 -212.757 PRESSAVG: 46019000 15.4298 33.8325 20.2703 33.8325 -31.9441 -16.8389 20.2703 -16.8389 24.8268 GPRESSAVG: 46019000 16.4579 34.5865 19.4457 33.381 -33.0184 -17.0794 19.2703 -18.4735 23.8253 TIMING: 46019000 CPU: 70992.6, 0.00968638/step Wall: 70992.6, 0.00968638/step, 10.7115 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46019000 1903.7661 10519.8621 6846.5893 82.6320 -81392.6469 722.0619 0.0000 0.0000 24530.1997 -36787.5359 311.7330 -61317.7356 -36610.5868 311.4277 -203.5063 -168.9392 351046.5792 2.7708 2.4216 PRESSURE: 46019500 428.773 -18.3825 333.453 -18.3825 566.843 143.637 333.453 143.637 -164.384 GPRESSURE: 46019500 466.924 -59.6521 317.052 42.8113 577.022 193.063 446.312 -62.7242 -173.469 PRESSAVG: 46019500 19.0843 37.651 -14.3409 37.651 -32.8143 4.91476 -14.3409 4.91476 -7.58013 GPRESSAVG: 46019500 17.9507 36.0718 -13.7376 38.9828 -31.094 4.50584 -13.3063 4.13221 -6.20404 TIMING: 46019500 CPU: 70997.4, 0.00958967/step Wall: 70997.4, 0.00958967/step, 10.6032 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46019500 1926.6388 10409.7529 6784.1946 94.3240 -81545.2845 817.8760 0.0000 0.0000 24632.1580 -36880.3401 313.0287 -61512.4982 -36697.2208 311.2620 277.0774 290.1588 351000.5147 -7.1034 -6.4491 WRITING COORDINATES TO DCD FILE AT STEP 46020000 WRITING COORDINATES TO RESTART FILE AT STEP 46020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46020000 616.32 28.9898 -140.418 28.9898 -142.245 -388.445 -140.418 -388.445 117.138 GPRESSURE: 46020000 719.667 103.476 -67.6827 103.884 -102.91 -204.566 -179.195 -406.869 -7.80243 PRESSAVG: 46020000 6.76917 -34.3684 -9.18607 -34.3684 -6.9813 23.9827 -9.18607 23.9827 13.1901 GPRESSAVG: 46020000 6.42144 -33.6213 -7.88795 -34.2644 -7.4224 24.5374 -10.2828 23.353 12.728 TIMING: 46020000 CPU: 71002.2, 0.00973949/step Wall: 71002.2, 0.0097395/step, 10.7676 hours remaining, 3951.605469 MB of memory 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 1855.6129 10581.9735 6821.4768 98.1188 -81315.1767 667.1155 0.0000 0.0000 24568.0012 -36722.8779 312.2134 -61290.8792 -36552.2649 311.8705 197.0706 202.9848 350364.0322 4.3260 3.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46020000 LDB: ============= START OF LOAD BALANCING ============== 71005.4 LDB: ============== END OF LOAD BALANCING =============== 71005.4 LDB: =============== DONE WITH MIGRATION ================ 71005.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71005.8 LDB: Largest compute 100 load 0.043344 is 13.1% of average load 0.329894 LDB: Average compute 0.012446 is 3.8% of average load 0.329894 LDB: TIME 71005.8 LOAD: AVG 0.329894 MAX 0.364438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71005.8 LOAD: AVG 0.329894 MAX 0.364438 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71005.8 LOAD: AVG 0.329894 MAX 0.349335 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71005.8 LDB: =============== DONE WITH MIGRATION ================ 71005.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46020500 660.829 44.0808 204.674 44.0808 465.382 290.466 204.674 290.466 527.85 GPRESSURE: 46020500 617.03 108.501 239.997 168.963 473.299 378.872 269.381 284.027 602.471 PRESSAVG: 46020500 12.2065 -25.9901 -4.08212 -25.9901 6.36077 53.6355 -4.08212 53.6355 3.8481 GPRESSAVG: 46020500 11.8953 -26.9645 -4.30614 -26.2987 5.73698 53.2236 -5.85711 53.095 2.65747 TIMING: 46020500 CPU: 71007.1, 0.00979209/step Wall: 71007.1, 0.00979208/step, 10.8243 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46020500 1901.0908 10437.6535 6869.9023 76.4521 -81423.8680 793.2296 0.0000 0.0000 24554.0991 -36791.4405 312.0367 -61345.5397 -36608.6847 311.4313 551.3540 564.2667 349758.3205 7.4718 6.7633 PRESSURE: 46021000 385.149 -114.118 -240.209 -114.118 304.933 -120.162 -240.209 -120.162 272.281 GPRESSURE: 46021000 431.132 -109.066 -127.676 153.77 405.642 -21.1512 -70.4273 -186.955 131.04 PRESSAVG: 46021000 11.4922 -18.774 63.6521 -18.774 -20.9863 38.3602 63.6521 38.3602 47.7631 GPRESSAVG: 46021000 11.5288 -19.2858 62.8978 -17.3742 -19.648 37.8806 65.06 38.6134 49.9697 TIMING: 46021000 CPU: 71012, 0.00977885/step Wall: 71012, 0.00977885/step, 10.8084 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46021000 1882.5234 10555.4115 6857.6536 87.3827 -81760.1848 697.5690 0.0000 0.0000 24520.5333 -37159.1112 311.6101 -61679.6444 -36977.8212 311.2475 320.7877 322.6046 348718.7770 12.7563 13.9502 PRESSURE: 46021500 290.754 -153.263 233.8 -153.263 555.233 213.833 233.8 213.833 -12.4145 GPRESSURE: 46021500 364.716 -40.1272 193.884 -127.675 434.402 199.308 354.854 86.5112 103.658 PRESSAVG: 46021500 -22.4755 -31.3144 -3.82694 -31.3144 5.82464 -22.2831 -3.82694 -22.2831 -13.7966 GPRESSAVG: 46021500 -21.2862 -32.3742 -2.92468 -32.9006 3.61456 -20.6688 -6.3736 -21.0702 -13.9212 TIMING: 46021500 CPU: 71016.8, 0.0096369/step Wall: 71016.8, 0.0096369/step, 10.6501 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46021500 1862.3192 10474.7367 6865.0425 80.7647 -81446.7772 699.7469 0.0000 0.0000 24321.9910 -37142.1762 309.0870 -61464.1672 -36956.7281 310.6346 277.8574 300.9256 349202.1029 -10.1492 -10.5309 LDB: ============= START OF LOAD BALANCING ============== 71021 LDB: ============== END OF LOAD BALANCING =============== 71021 LDB: =============== DONE WITH MIGRATION ================ 71021 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71021.4 LDB: Largest compute 848 load 0.046160 is 14.0% of average load 0.330526 LDB: Average compute 0.012532 is 3.8% of average load 0.330526 LDB: TIME 71021.4 LOAD: AVG 0.330526 MAX 0.366114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71021.4 LOAD: AVG 0.330526 MAX 0.366114 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71021.4 LOAD: AVG 0.330526 MAX 0.349875 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71021.4 LDB: =============== DONE WITH MIGRATION ================ 71021.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46022000 -114.091 144.769 366.891 144.769 -102.571 403.623 366.891 403.623 -126.096 GPRESSURE: 46022000 -189.88 7.90494 469.241 150.654 -68.5751 327.334 318.411 423.264 -53.3724 PRESSAVG: 46022000 -7.26369 -18.443 -21.1503 -18.443 -14.7419 34.1733 -21.1503 34.1733 1.09624 GPRESSAVG: 46022000 -8.6537 -18.0655 -20.503 -17.3873 -13.4734 35.9683 -20.6248 33.2975 1.10575 TIMING: 46022000 CPU: 71021.7, 0.00976037/step Wall: 71021.7, 0.00976037/step, 10.7852 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46022000 1903.2128 10460.3637 6808.0870 90.9369 -81502.6997 646.9228 0.0000 0.0000 24488.3787 -37104.7979 311.2015 -61593.1766 -36927.4049 309.5620 -114.2527 -103.9425 349667.4845 -6.9698 -7.0071 PRESSURE: 46022500 460.311 -372.127 -53.4593 -372.127 581.586 132.112 -53.4593 132.112 547.691 GPRESSURE: 46022500 341.908 -363.87 -18.7739 -364.776 564.359 245.704 65.1429 167.61 734.09 PRESSAVG: 46022500 5.21893 -12.2976 56.898 -12.2976 6.9031 -59.6453 56.898 -59.6453 -4.29541 GPRESSAVG: 46022500 5.91777 -14.7687 57.4656 -11.0656 5.62306 -61.7126 55.841 -59.7625 -4.08931 TIMING: 46022500 CPU: 71026.6, 0.00967802/step Wall: 71026.6, 0.00967802/step, 10.6929 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46022500 1912.9060 10341.1808 6863.7290 82.8601 -81502.2449 638.7872 0.0000 0.0000 24277.8746 -37384.9072 308.5264 -61662.7819 -37214.0861 309.5893 529.8629 546.7858 349447.4496 2.6089 2.4838 PRESSURE: 46023000 -117.528 -5.75293 -151.556 -5.75293 163.243 189.344 -151.556 189.344 49.9544 GPRESSURE: 46023000 -84.9458 74.0422 -214.763 -38.8888 94.8813 303.686 -93.1543 88.5059 115.074 PRESSAVG: 46023000 2.63959 -16.4026 18.1731 -16.4026 -16.7675 0.912152 18.1731 0.912152 22.0644 GPRESSAVG: 46023000 1.76905 -15.8083 16.7161 -17.972 -15.7369 -0.47797 19.6663 1.22614 23.5034 TIMING: 46023000 CPU: 71031.4, 0.00975866/step Wall: 71031.4, 0.00975866/step, 10.7806 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46023000 1887.3354 10273.5887 6849.2596 87.4453 -81374.8002 509.1498 0.0000 0.0000 24290.5780 -37477.4434 308.6878 -61768.0215 -37295.8028 308.7140 31.8896 41.6699 349963.1840 2.6455 3.1785 LDB: ============= START OF LOAD BALANCING ============== 71036.5 LDB: ============== END OF LOAD BALANCING =============== 71036.5 LDB: =============== DONE WITH MIGRATION ================ 71036.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71036.9 LDB: Largest compute 132 load 0.042694 is 12.9% of average load 0.330912 LDB: Average compute 0.012494 is 3.8% of average load 0.330912 LDB: TIME 71036.9 LOAD: AVG 0.330912 MAX 0.358143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71036.9 LOAD: AVG 0.330912 MAX 0.358143 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71036.9 LOAD: AVG 0.330912 MAX 0.350504 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71036.9 LDB: =============== DONE WITH MIGRATION ================ 71036.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46023500 502.139 68.236 33.304 68.236 399.547 79.5415 33.304 79.5415 625.408 GPRESSURE: 46023500 587.664 25.5525 -5.16827 -29.5432 332.888 160.271 211.923 251.698 644.748 PRESSAVG: 46023500 7.73457 -13.4215 -34.9244 -13.4215 -21.6633 50.5379 -34.9244 50.5379 7.98735 GPRESSAVG: 46023500 5.89989 -13.8495 -32.8438 -14.6527 -23.2965 52.3319 -35.7961 50.9577 7.2982 TIMING: 46023500 CPU: 71036.3, 0.00973375/step Wall: 71036.3, 0.00973375/step, 10.7517 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46023500 1871.2446 10372.0274 6790.7360 91.6553 -81642.7379 794.0982 0.0000 0.0000 24323.7722 -37399.2041 309.1097 -61722.9763 -37227.7579 308.4823 509.0310 521.7666 349226.9860 -1.9805 -3.3661 PRESSURE: 46024000 120.605 -129.018 471.327 -129.018 553.354 91.6557 471.327 91.6557 259.817 GPRESSURE: 46024000 66.1435 -122.048 522.751 -123.793 633.997 45.645 481.231 129.124 288.325 PRESSAVG: 46024000 44.5865 6.16054 43.9708 6.16054 1.20647 36.406 43.9708 36.406 -0.874899 GPRESSAVG: 46024000 44.8458 5.59559 43.5575 7.56953 1.85145 35.485 42.7104 36.4379 -1.03804 TIMING: 46024000 CPU: 71041.2, 0.00972609/step Wall: 71041.2, 0.00972609/step, 10.7419 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46024000 1895.6627 10420.9652 6892.5043 89.4975 -81853.7129 765.0803 0.0000 0.0000 24722.5957 -37067.4071 314.1780 -61790.0029 -36873.7290 310.5926 311.2586 329.4883 348211.1095 14.9727 15.2197 PRESSURE: 46024500 202.051 -100.216 -246.973 -100.216 608.688 661.577 -246.973 661.577 255.992 GPRESSURE: 46024500 349.458 -186.119 -214.173 39.7275 547.045 433.354 -77.102 268.934 291.335 PRESSAVG: 46024500 11.9528 4.10113 24.81 4.10113 49.6159 -2.94958 24.81 -2.94958 24.5667 GPRESSAVG: 46024500 10.8981 3.92333 25.486 3.38941 51.1287 -3.98166 25.9593 -3.73715 23.8819 TIMING: 46024500 CPU: 71046, 0.00967956/step Wall: 71046, 0.00967956/step, 10.6892 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46024500 1843.2248 10510.9665 6833.6309 87.0923 -81714.3153 752.8297 0.0000 0.0000 24513.3175 -37173.2536 311.5184 -61686.5711 -36986.5315 311.5657 355.5770 395.9458 349312.7057 28.7118 28.6362 LDB: ============= START OF LOAD BALANCING ============== 71052.1 LDB: ============== END OF LOAD BALANCING =============== 71052.1 LDB: =============== DONE WITH MIGRATION ================ 71052.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71052.5 LDB: Largest compute 132 load 0.043349 is 13.1% of average load 0.330356 LDB: Average compute 0.012504 is 3.8% of average load 0.330356 LDB: TIME 71052.5 LOAD: AVG 0.330356 MAX 0.355046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71052.5 LOAD: AVG 0.330356 MAX 0.355046 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71052.5 LOAD: AVG 0.330356 MAX 0.349652 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71052.5 LDB: =============== DONE WITH MIGRATION ================ 71052.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46025000 WRITING COORDINATES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46025000 229.355 -220.653 223.179 -220.653 -358.242 34.4386 223.179 34.4386 155.653 GPRESSURE: 46025000 302.93 -7.80962 141.442 -128.035 -417.932 96.5435 117.661 -51.064 188.572 PRESSAVG: 46025000 -81.3744 12.971 60.31 12.971 61.3797 -1.93115 60.31 -1.93115 -4.97703 GPRESSAVG: 46025000 -81.9891 12.6898 59.0687 15.9865 61.5457 -3.76638 59.6258 -1.40517 -3.63615 TIMING: 46025000 CPU: 71050.9, 0.00980058/step Wall: 71050.9, 0.00980057/step, 10.8215 hours remaining, 3951.605469 MB of memory 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 1878.5403 10457.0015 6892.5885 93.9152 -81266.3293 470.3154 0.0000 0.0000 24443.2805 -37030.6879 310.6284 -61473.9684 -36848.9103 310.6196 8.9219 24.5235 348273.3874 -8.3239 -8.0265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46025000 PRESSURE: 46025500 80.2821 -31.7695 -40.8005 -31.7695 403.467 -5.57915 -40.8005 -5.57915 -249.253 GPRESSURE: 46025500 165.041 9.0344 -227.96 57.2432 466.833 -155.173 29.5295 -123.525 -357.709 PRESSAVG: 46025500 6.94505 -11.2354 36.2407 -11.2354 23.2025 20.0465 36.2407 20.0465 19.0348 GPRESSAVG: 46025500 7.68199 -10.2765 36.6419 -10.0504 25.2003 19.4322 36.0098 19.3721 18.935 TIMING: 46025500 CPU: 71055.8, 0.00979588/step Wall: 71055.8, 0.00979588/step, 10.8149 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46025500 1804.3578 10454.3577 6923.4792 84.7316 -81610.2076 677.3811 0.0000 0.0000 24546.5877 -37119.3125 311.9412 -61665.9002 -36943.0728 310.6899 78.1656 91.3883 349240.1589 16.3941 17.2724 PRESSURE: 46026000 -257.302 23.1779 -183.585 23.1779 363.863 -366.761 -183.585 -366.761 -228.38 GPRESSURE: 46026000 -164.785 23.9977 -215.598 -116.234 344.854 -400.489 -136.203 -234.623 -203.859 PRESSAVG: 46026000 -55.9925 -18.7876 2.4599 -18.7876 55.7241 5.77096 2.4599 5.77096 -16.1276 GPRESSAVG: 46026000 -56.7492 -19.4764 1.9642 -20.2164 56.4813 6.96633 2.56316 8.10347 -15.4371 TIMING: 46026000 CPU: 71060.6, 0.00966364/step Wall: 71060.6, 0.00966364/step, 10.6676 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46026000 1930.1976 10421.8647 6822.0055 71.8861 -81446.0334 538.9425 0.0000 0.0000 24505.9205 -37155.2167 311.4244 -61661.1372 -36964.0684 309.6382 -40.6062 -7.9301 348925.6293 -5.4654 -5.2350 PRESSURE: 46026500 556.2 -130.663 147.058 -130.663 98.39 227.424 147.058 227.424 37.8606 GPRESSURE: 46026500 467.345 -173.084 248.899 -57.9937 178.743 245.673 31.3728 48.7361 77.9195 PRESSAVG: 46026500 -27.9164 -28.6086 19.4378 -28.6086 82.5498 0.312856 19.4378 0.312856 14.4261 GPRESSAVG: 46026500 -26.9844 -29.4191 20.8448 -26.553 82.5853 0.594829 20.1916 0.132588 15.5837 TIMING: 46026500 CPU: 71065.5, 0.00974408/step Wall: 71065.5, 0.00974408/step, 10.755 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46026500 1918.0251 10413.8128 6821.7634 101.8968 -81770.4040 726.1939 0.0000 0.0000 24658.1304 -37130.5817 313.3587 -61788.7121 -36946.2721 310.1844 230.8170 241.3357 347851.8416 23.0198 23.7282 LDB: ============= START OF LOAD BALANCING ============== 71067.7 LDB: ============== END OF LOAD BALANCING =============== 71067.7 LDB: =============== DONE WITH MIGRATION ================ 71067.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71068.1 LDB: Largest compute 2515 load 0.045621 is 13.8% of average load 0.331361 LDB: Average compute 0.012510 is 3.8% of average load 0.331361 LDB: TIME 71068.1 LOAD: AVG 0.331361 MAX 0.368163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71068.1 LOAD: AVG 0.331361 MAX 0.368163 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71068.1 LOAD: AVG 0.331361 MAX 0.351004 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71068.1 LDB: =============== DONE WITH MIGRATION ================ 71068.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46027000 592.665 -34.4757 54.5218 -34.4757 381.48 13.9961 54.5218 13.9961 250.223 GPRESSURE: 46027000 599.714 -10.9687 63.4325 -121.451 407.771 -169.5 159.241 104.118 308.5 PRESSAVG: 46027000 15.3306 40.5455 -0.917847 40.5455 29.8119 -41.8014 -0.917847 -41.8014 8.78556 GPRESSAVG: 46027000 14.5187 41.0441 -1.94895 40.4845 29.4051 -40.3571 -0.490024 -40.385 10.3526 TIMING: 46027000 CPU: 71070.4, 0.00972032/step Wall: 71070.4, 0.00972032/step, 10.7274 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46027000 1908.8462 10418.1739 6851.3553 85.7368 -81288.8403 567.2417 0.0000 0.0000 24334.9494 -37122.5370 309.2517 -61457.4865 -36946.9222 310.3965 408.1228 438.6614 350562.6310 17.9760 18.0921 PRESSURE: 46027500 -74.2135 173.771 -88.7072 173.771 86.5335 172.017 -88.7072 172.017 -91.1062 GPRESSURE: 46027500 -34.6572 -22.6554 -58.9005 91.386 35.0546 -81.8292 -111.934 213.047 -1.30734 PRESSAVG: 46027500 25.2561 1.89036 4.89154 1.89036 -1.48721 35.3474 4.89154 35.3474 19.0702 GPRESSAVG: 46027500 25.2413 2.09252 3.86131 1.92682 -1.40737 36.3499 4.92989 35.3268 18.6287 TIMING: 46027500 CPU: 71075.2, 0.00967753/step Wall: 71075.2, 0.00967754/step, 10.6789 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46027500 1890.6906 10539.6221 6836.2655 94.9593 -81617.5720 764.8486 0.0000 0.0000 24504.2485 -36986.9375 311.4032 -61491.1860 -36801.1923 310.7090 -26.2621 -0.3033 350665.5844 14.2797 14.1542 PRESSURE: 46028000 -387.605 158.829 85.8991 158.829 287.543 187.645 85.8991 187.645 -149.077 GPRESSURE: 46028000 -390.115 164.754 206.07 278.194 289.761 79.2876 43.8686 187.141 -96.9548 PRESSAVG: 46028000 -1.08206 -8.45752 28.8563 -8.45752 14.0684 -16.9394 28.8563 -16.9394 25.975 GPRESSAVG: 46028000 -0.220231 -8.67565 28.6637 -10.7025 14.4557 -17.539 26.7654 -17.2196 25.8686 TIMING: 46028000 CPU: 71080.1, 0.00971183/step Wall: 71080.1, 0.00971183/step, 10.7154 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46028000 1906.2994 10409.8974 6859.2819 94.5023 -81417.1425 589.5512 0.0000 0.0000 24540.2051 -37017.4051 311.8601 -61557.6102 -36837.7374 310.9276 -83.0462 -65.7695 350395.4820 12.9871 13.3680 LDB: ============= START OF LOAD BALANCING ============== 71083.2 LDB: ============== END OF LOAD BALANCING =============== 71083.2 LDB: =============== DONE WITH MIGRATION ================ 71083.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71083.6 LDB: Largest compute 2523 load 0.042313 is 12.9% of average load 0.329145 LDB: Average compute 0.012445 is 3.8% of average load 0.329145 LDB: TIME 71083.6 LOAD: AVG 0.329145 MAX 0.353907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71083.6 LOAD: AVG 0.329145 MAX 0.353907 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71083.6 LOAD: AVG 0.329145 MAX 0.348153 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71083.6 LDB: =============== DONE WITH MIGRATION ================ 71083.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46028500 -283.165 -22.3702 -481.4 -22.3702 -270.284 -120.026 -481.4 -120.026 -249.256 GPRESSURE: 46028500 -326.58 -62.4733 -506.629 -73.9875 -111.966 -166.885 -309.93 -59.8551 -268.081 PRESSAVG: 46028500 -106.983 -32.8952 -23.1577 -32.8952 28.6558 41.9624 -23.1577 41.9624 -2.85087 GPRESSAVG: 46028500 -106.421 -31.297 -22.3668 -32.0932 29.9663 41.9039 -21.0985 40.5481 -2.48753 TIMING: 46028500 CPU: 71085, 0.00979347/step Wall: 71085, 0.00979347/step, 10.8041 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46028500 1867.4197 10491.8301 6853.0734 92.4974 -81519.4072 654.4166 0.0000 0.0000 24468.5314 -37091.6386 310.9493 -61560.1700 -36916.2703 310.1806 -267.5682 -235.5424 351556.3205 -27.0593 -26.3141 PRESSURE: 46029000 274.981 399.375 -59.3731 399.375 540.724 27.6247 -59.3731 27.6247 -429.232 GPRESSURE: 46029000 228.284 401.532 -25.8262 269.443 480.823 -37.3039 -20.9729 -181.337 -287.15 PRESSAVG: 46029000 -23.7858 6.76208 -55.5568 6.76208 32.6252 33.5388 -55.5568 33.5388 -8.96739 GPRESSAVG: 46029000 -24.5944 7.3604 -55.5742 8.86289 31.823 33.8388 -55.1609 34.5338 -9.72854 TIMING: 46029000 CPU: 71089.8, 0.00971307/step Wall: 71089.8, 0.00971306/step, 10.714 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46029000 1878.0387 10451.6101 6877.1185 86.2268 -81653.9169 815.1484 0.0000 0.0000 24274.9164 -37270.8580 308.4888 -61545.7744 -37094.0228 309.5156 128.8243 140.6525 350405.9255 -0.0427 -0.8333 PRESSURE: 46029500 -128.048 -145.606 -219.89 -145.606 148.451 -262.649 -219.89 -262.649 -102.167 GPRESSURE: 46029500 -146.284 -62.0019 -347.21 -11.9564 131.42 -197.821 -124.648 -431.154 9.54876 PRESSAVG: 46029500 -26.096 7.74675 -1.02397 7.74675 28.6404 11.337 -1.02397 11.337 15.8922 GPRESSAVG: 46029500 -27.3036 7.81005 -1.44416 7.48872 27.7243 10.6599 -1.24719 11.682 14.5216 TIMING: 46029500 CPU: 71094.7, 0.0097167/step Wall: 71094.7, 0.0097167/step, 10.7167 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46029500 1873.6438 10486.5114 6843.0741 91.7286 -81668.5447 803.6291 0.0000 0.0000 24301.1018 -37268.8560 308.8216 -61569.9577 -37086.1857 309.5005 -27.2545 -1.7718 350525.7254 6.1455 4.9808 LDB: ============= START OF LOAD BALANCING ============== 71098.8 LDB: ============== END OF LOAD BALANCING =============== 71098.8 LDB: =============== DONE WITH MIGRATION ================ 71098.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71099.2 LDB: Largest compute 98 load 0.045601 is 13.8% of average load 0.330687 LDB: Average compute 0.012439 is 3.8% of average load 0.330687 LDB: TIME 71099.2 LOAD: AVG 0.330687 MAX 0.352425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71099.2 LOAD: AVG 0.330687 MAX 0.352425 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71099.2 LOAD: AVG 0.330687 MAX 0.350043 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71099.2 LDB: =============== DONE WITH MIGRATION ================ 71099.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46030000 WRITING COORDINATES TO RESTART FILE AT STEP 46030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46030000 112.622 -135.598 -199.271 -135.598 328.303 -170.413 -199.271 -170.413 -86.915 GPRESSURE: 46030000 89.686 -68.3278 -99.8548 7.51645 348.779 -287.542 121.66 -101.251 -17.8949 PRESSAVG: 46030000 -17.4164 -65.4173 -8.96753 -65.4173 32.3636 -46.5125 -8.96753 -46.5125 -10.808 GPRESSAVG: 46030000 -17.7837 -66.3676 -10.3665 -63.6308 32.4411 -47.5297 -8.15543 -47.558 -11.6454 TIMING: 46030000 CPU: 71099.6, 0.00980575/step Wall: 71099.6, 0.00980575/step, 10.8136 hours remaining, 3951.605469 MB of memory 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 1849.5559 10449.6231 6848.5781 93.7554 -81473.0702 630.6505 0.0000 0.0000 24341.3889 -37259.5184 309.3335 -61600.9073 -37085.8997 309.2443 118.0033 140.1900 349789.7447 1.3797 1.0040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46030000 PRESSURE: 46030500 6.25751 554.636 -134.621 554.636 419.867 392.423 -134.621 392.423 443.672 GPRESSURE: 46030500 35.3684 415.142 -115.611 473.314 385.961 272.468 -213.443 204.586 517.3 PRESSAVG: 46030500 2.93287 -2.66203 -44.3034 -2.66203 -19.9117 10.9284 -44.3034 10.9284 29.9744 GPRESSAVG: 46030500 3.13951 -2.12413 -45.9675 -5.42298 -20.1252 11.1027 -45.5689 10.5731 29.9375 TIMING: 46030500 CPU: 71104.5, 0.00974959/step Wall: 71104.5, 0.00974959/step, 10.7503 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46030500 1914.7851 10482.2833 6893.6609 87.1049 -81707.7684 759.4278 0.0000 0.0000 24503.0199 -37067.4866 311.3876 -61570.5066 -36892.3411 309.9925 289.9322 312.8763 349187.4369 4.3319 4.3173 PRESSURE: 46031000 116.999 30.8962 -118.114 30.8962 48.386 137.261 -118.114 137.261 781.314 GPRESSURE: 46031000 234.111 -27.1072 -153.731 6.67479 91.5026 135.702 -270.552 48.8997 685.167 PRESSAVG: 46031000 -62.2054 -35.8836 -49.023 -35.8836 41.2643 -4.20352 -49.023 -4.20352 1.19833 GPRESSAVG: 46031000 -62.4915 -34.8346 -48.258 -33.7019 42.6095 -4.10782 -49.7774 -4.76171 2.2818 TIMING: 46031000 CPU: 71109.4, 0.00983262/step Wall: 71109.4, 0.00983262/step, 10.8405 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46031000 1917.0172 10401.9929 6856.1552 89.3059 -81527.5685 666.2546 0.0000 0.0000 24648.0345 -36948.8081 313.2304 -61596.8426 -36758.1085 311.4557 315.5664 336.9266 348907.9134 -6.5809 -5.8667 LDB: ============= START OF LOAD BALANCING ============== 71114.5 LDB: ============== END OF LOAD BALANCING =============== 71114.5 LDB: =============== DONE WITH MIGRATION ================ 71114.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71114.9 LDB: Largest compute 2465 load 0.041965 is 12.7% of average load 0.329898 LDB: Average compute 0.012469 is 3.8% of average load 0.329898 LDB: TIME 71114.9 LOAD: AVG 0.329898 MAX 0.352454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71114.9 LOAD: AVG 0.329898 MAX 0.352454 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71114.9 LOAD: AVG 0.329898 MAX 0.349308 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71114.9 LDB: =============== DONE WITH MIGRATION ================ 71114.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46031500 -261.037 74.6099 -40.4369 74.6099 -36.0616 102.493 -40.4369 102.493 -44.658 GPRESSURE: 46031500 -162.106 -35.1047 111.265 -34.6084 -130.888 146.287 -26.5299 -49.7705 36.393 PRESSAVG: 46031500 -28.1123 32.0056 -15.2715 32.0056 24.5293 10.136 -15.2715 10.136 0.189943 GPRESSAVG: 46031500 -30.4515 32.4526 -13.8062 33.3117 23.9277 9.83595 -16.2965 10.6422 0.969239 TIMING: 46031500 CPU: 71114.3, 0.00983533/step Wall: 71114.3, 0.00983533/step, 10.8421 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46031500 1870.4487 10409.5465 6863.3278 78.0997 -81641.1157 719.0401 0.0000 0.0000 24373.5662 -37327.0865 309.7425 -61700.6528 -37154.8100 309.5529 -113.9190 -85.5339 350538.0801 -1.1310 -1.8515 PRESSURE: 46032000 309.921 -78.7589 3.60947 -78.7589 197.433 -175.465 3.60947 -175.465 133.435 GPRESSURE: 46032000 180.535 -170.211 35.3871 -35.6078 247.092 -359.531 44.7314 -219.202 229.762 PRESSAVG: 46032000 -23.9188 26.1887 6.40889 26.1887 13.7832 -11.888 6.40889 -11.888 1.06517 GPRESSAVG: 46032000 -23.9578 27.2138 5.64058 23.2976 14.741 -12.0564 8.74877 -13.9313 -0.12264 TIMING: 46032000 CPU: 71119.2, 0.00979727/step Wall: 71119.2, 0.00979727/step, 10.7988 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46032000 1975.8242 10491.1562 6869.3574 105.0887 -81624.1336 811.0455 0.0000 0.0000 24306.3396 -37065.3220 308.8881 -61371.6616 -36881.0589 309.1515 213.5960 219.1296 350000.2866 -3.0235 -3.1132 PRESSURE: 46032500 278.149 218.878 -478.506 218.878 451.986 -69.0199 -478.506 -69.0199 34.3715 GPRESSURE: 46032500 312.312 196.32 -427.911 44.3457 485.154 -61.306 -373.355 -288.263 40.3321 PRESSAVG: 46032500 6.19685 8.24294 -25.885 8.24294 -10.1468 62.893 -25.885 62.893 -8.29725 GPRESSAVG: 46032500 5.71024 8.03519 -25.4371 9.37797 -10.8765 62.4711 -27.9807 62.8092 -7.63407 TIMING: 46032500 CPU: 71124.1, 0.00979347/step Wall: 71124.1, 0.00979347/step, 10.7932 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46032500 1911.2150 10462.9463 6932.4972 103.6114 -81804.0033 708.9032 0.0000 0.0000 24564.3155 -37120.5148 312.1665 -61684.8303 -36943.9589 311.0133 254.8353 279.2662 349597.1096 -4.0824 -4.2668 LDB: ============= START OF LOAD BALANCING ============== 71130.2 LDB: ============== END OF LOAD BALANCING =============== 71130.2 LDB: =============== DONE WITH MIGRATION ================ 71130.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71130.6 LDB: Largest compute 132 load 0.042496 is 12.8% of average load 0.330971 LDB: Average compute 0.012427 is 3.8% of average load 0.330971 LDB: TIME 71130.6 LOAD: AVG 0.330971 MAX 0.359159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71130.6 LOAD: AVG 0.330971 MAX 0.359159 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71130.6 LOAD: AVG 0.330971 MAX 0.350529 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71130.6 LDB: =============== DONE WITH MIGRATION ================ 71130.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46033000 -413.967 45.3081 -82.7997 45.3081 23.5115 -50.0645 -82.7996 -50.0645 -220.851 GPRESSURE: 46033000 -284.156 61.545 -176.883 -19.5926 -52.379 -65.5882 -83.3722 -106.477 -227.091 PRESSAVG: 46033000 -24.4746 -52.5969 -20.9472 -52.5969 14.6456 24.6866 -20.9472 24.6866 -8.45679 GPRESSAVG: 46033000 -25.5294 -53.6472 -20.4828 -55.8756 15.9155 26.9461 -21.1998 25.0576 -10.4071 TIMING: 46033000 CPU: 71129, 0.00975313/step Wall: 71129, 0.00975313/step, 10.7474 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46033000 1924.8681 10541.3690 6898.0690 84.1979 -81481.0960 616.2849 0.0000 0.0000 24479.9504 -36936.3569 311.0944 -61416.3073 -36765.6995 311.0151 -203.7685 -187.8751 350652.4279 -6.0953 -6.6737 PRESSURE: 46033500 -168.871 114.004 -23.0678 114.004 242.509 163.846 -23.0678 163.846 72.1705 GPRESSURE: 46033500 -97.4159 190.325 24.3274 -45.4651 139.454 66.8044 -68.7268 164.272 213.535 PRESSAVG: 46033500 -69.2206 -24.0279 -44.2867 -24.0279 97.0384 -36.086 -44.2867 -36.086 -16.6058 GPRESSAVG: 46033500 -68.6924 -25.3586 -45.3467 -23.3561 96.4902 -38.8494 -40.0921 -35.3662 -16.1308 TIMING: 46033500 CPU: 71133.8, 0.00973272/step Wall: 71133.8, 0.00973272/step, 10.7236 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46033500 1924.8471 10408.9287 6927.5980 87.9690 -81624.1900 867.0242 0.0000 0.0000 24684.8796 -36722.9435 313.6987 -61407.8231 -36553.5263 310.9594 48.6030 85.1909 349946.9699 3.7373 3.8890 PRESSURE: 46034000 -367.034 -88.8418 363.182 -88.8418 -341.592 -1.05207 363.182 -1.05207 -105.212 GPRESSURE: 46034000 -301.011 8.99845 227.263 -53.1533 -389.986 62.2851 222.499 43.5016 -112.187 PRESSAVG: 46034000 -45.9024 -15.7949 -47.0573 -15.7949 -6.97749 -40.7195 -47.0573 -40.7195 -9.46722 GPRESSAVG: 46034000 -47.7446 -14.5907 -45.2354 -17.4022 -6.30262 -38.3995 -47.7651 -40.6114 -9.96144 TIMING: 46034000 CPU: 71138.7, 0.00980064/step Wall: 71138.7, 0.00980064/step, 10.797 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46034000 1949.9296 10327.3254 6836.3111 92.3124 -81431.5683 670.5106 0.0000 0.0000 24494.7403 -37060.4389 311.2823 -61555.1793 -36881.9166 311.7681 -271.2792 -267.7279 351291.8765 -20.7824 -21.3362 PRESSURE: 46034500 90.3278 -138.151 103.033 -138.151 -109.277 41.1234 103.033 41.1234 -513.713 GPRESSURE: 46034500 119.064 -109.428 184.023 -249.548 -26.1371 69.9969 -92.9351 73.7411 -537.774 PRESSAVG: 46034500 -0.691104 4.3762 -63.8138 4.3762 -55.3095 35.7447 -63.8138 35.7447 -14.41 GPRESSAVG: 46034500 -1.73918 1.8421 -63.5031 3.85071 -55.9151 35.4212 -61.8155 39.6217 -16.1347 TIMING: 46034500 CPU: 71143.6, 0.00980754/step Wall: 71143.6, 0.00980754/step, 10.8033 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46034500 1927.8713 10480.3378 6888.3143 100.3687 -81396.1539 700.0514 0.0000 0.0000 24418.5712 -36880.6391 310.3144 -61299.2103 -36701.9572 309.9906 -177.5540 -148.2823 352693.8341 -23.4702 -24.5963 LDB: ============= START OF LOAD BALANCING ============== 71145.8 LDB: ============== END OF LOAD BALANCING =============== 71145.8 LDB: =============== DONE WITH MIGRATION ================ 71145.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71146.2 LDB: Largest compute 2528 load 0.043074 is 13.1% of average load 0.328575 LDB: Average compute 0.012374 is 3.8% of average load 0.328575 LDB: TIME 71146.2 LOAD: AVG 0.328575 MAX 0.360052 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71146.2 LOAD: AVG 0.328575 MAX 0.360052 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71146.2 LOAD: AVG 0.328575 MAX 0.348107 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71146.2 LDB: =============== DONE WITH MIGRATION ================ 71146.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46035000 -178.67 121.28 108.131 121.28 238.174 267.329 108.131 267.329 745.445 GPRESSURE: 46035000 -120.985 87.714 106.263 -42.8139 149.33 384.347 185.623 242.981 757.868 PRESSAVG: 46035000 -90.4373 5.46246 10.7509 5.46246 86.1825 55.7205 10.7509 55.7205 21.9891 GPRESSAVG: 46035000 -89.2851 4.58723 13.452 7.81 85.3757 55.2346 9.9055 53.0518 22.1746 TIMING: 46035000 CPU: 71148.6, 0.00984517/step Wall: 71148.6, 0.00984517/step, 10.8434 hours remaining, 3951.605469 MB of memory 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 1859.0036 10534.4900 6851.0801 85.6014 -81704.9139 893.6889 0.0000 0.0000 24396.3807 -37084.6690 310.0324 -61481.0498 -36914.0828 310.8326 268.3164 262.0710 351180.3131 5.9114 6.0884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46035000 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: 46035500 427.45 250.093 25.4614 250.093 931.042 275.487 25.4614 275.487 143.767 GPRESSURE: 46035500 519.141 6.82543 -57.4958 198.086 801.978 369.862 -73.1433 253.302 238.447 PRESSAVG: 46035500 -49.1116 39.9582 61.3085 39.9582 54.0642 63.1048 61.3085 63.1048 -4.7781 GPRESSAVG: 46035500 -49.4258 39.9514 62.8784 39.4598 55.162 64.0633 62.8187 61.2407 -6.88679 TIMING: 46035500 CPU: 71153.4, 0.00973717/step Wall: 71153.4, 0.00973717/step, 10.7231 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46035500 1898.3685 10407.5307 6831.0175 97.9413 -81899.8636 863.1278 0.0000 0.0000 24248.8351 -37553.0428 308.1574 -61801.8779 -37378.6320 309.2722 500.7531 519.8555 350505.9880 0.0582 -0.3835 PRESSURE: 46036000 -226.927 21.0677 -101.372 21.0677 55.6517 208.44 -101.372 208.44 -791.686 GPRESSURE: 46036000 -158.949 -8.99401 67.2853 -283.709 106.582 244.394 -319.269 164.062 -781.59 PRESSAVG: 46036000 18.7948 10.7071 -7.96095 10.7071 20.9332 -24.0574 -7.96095 -24.0574 6.90031 GPRESSAVG: 46036000 16.7901 8.25439 -6.94321 11.3179 19.2628 -24.3881 -7.47892 -23.2562 7.25913 TIMING: 46036000 CPU: 71158.3, 0.00978413/step Wall: 71158.3, 0.00978413/step, 10.7734 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46036000 1971.7464 10540.2377 6863.3003 89.8339 -81853.8251 732.0240 0.0000 0.0000 24370.4942 -37286.1885 309.7034 -61656.6828 -37102.6886 309.3805 -320.9870 -277.9857 350305.3367 15.5428 14.4374 LDB: ============= START OF LOAD BALANCING ============== 71161.5 LDB: ============== END OF LOAD BALANCING =============== 71161.5 LDB: =============== DONE WITH MIGRATION ================ 71161.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71161.9 LDB: Largest compute 2503 load 0.044246 is 13.4% of average load 0.331253 LDB: Average compute 0.012461 is 3.8% of average load 0.331253 LDB: TIME 71161.9 LOAD: AVG 0.331253 MAX 0.360214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71161.9 LOAD: AVG 0.331253 MAX 0.360214 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71161.9 LOAD: AVG 0.331253 MAX 0.350693 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71161.9 LDB: =============== DONE WITH MIGRATION ================ 71161.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46036500 -530.233 -41.7845 114.74 -41.7845 560.551 515.448 114.74 515.448 -258.577 GPRESSURE: 46036500 -367.599 -63.2954 60.2459 53.9391 452.461 582.54 81.0816 149.068 -335.506 PRESSAVG: 46036500 -30.2743 -13.5472 1.39551 -13.5472 20.1264 4.23736 1.39551 4.23736 12.8917 GPRESSAVG: 46036500 -29.1151 -13.7036 2.7127 -14.4075 19.1345 2.20458 1.80716 3.66609 11.9848 TIMING: 46036500 CPU: 71163.2, 0.009855/step Wall: 71163.2, 0.00985499/step, 10.8501 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46036500 1924.9202 10309.2238 6906.2175 90.1145 -81438.5471 525.4011 0.0000 0.0000 24373.0700 -37309.6000 309.7361 -61682.6700 -37129.9236 309.8837 -76.0865 -83.5479 348582.4293 0.9146 0.6680 PRESSURE: 46037000 350.62 206.452 101.797 206.452 505.612 -121.726 101.797 -121.726 291.402 GPRESSURE: 46037000 484.578 315.314 25.6799 247.439 356.023 53.9558 -53.0911 -146.248 335.353 PRESSAVG: 46037000 -0.37034 -57.8528 32.3177 -57.8528 64.7541 56.8383 32.3177 56.8383 22.0754 GPRESSAVG: 46037000 1.52855 -58.9871 30.7896 -57.4774 64.2169 57.8759 30.8302 57.7147 20.4942 TIMING: 46037000 CPU: 71168.1, 0.00971098/step Wall: 71168.1, 0.00971098/step, 10.6902 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46037000 1918.8039 10431.8321 6955.2716 91.5365 -81721.8752 886.8209 0.0000 0.0000 24467.6035 -36970.0065 310.9375 -61437.6100 -36790.7897 310.1290 382.5448 391.9846 349215.2025 28.8197 28.7465 PRESSURE: 46037500 -112.096 80.2433 85.804 80.2433 -302.864 -137.135 85.804 -137.135 -340.608 GPRESSURE: 46037500 -13.3797 66.2266 -55.0766 115.494 -403.444 -207.96 185.622 -62.7544 -258.591 PRESSAVG: 46037500 -14.4948 31.1852 -41.4135 31.1852 -27.3705 38.7619 -41.4135 38.7619 -16.5168 GPRESSAVG: 46037500 -15.648 33.0741 -41.9848 31.4385 -27.4898 38.762 -40.5923 37.9205 -14.9867 TIMING: 46037500 CPU: 71173, 0.00978348/step Wall: 71173, 0.00978347/step, 10.7686 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46037500 1925.9473 10327.4591 6836.4646 88.9840 -81573.8541 635.3622 0.0000 0.0000 24427.9681 -37331.6688 310.4338 -61759.6369 -37158.1203 310.0797 -251.8563 -225.1382 350130.9312 -19.4607 -19.3748 LDB: ============= START OF LOAD BALANCING ============== 71177.1 LDB: ============== END OF LOAD BALANCING =============== 71177.1 LDB: =============== DONE WITH MIGRATION ================ 71177.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71177.5 LDB: Largest compute 132 load 0.044237 is 13.4% of average load 0.329858 LDB: Average compute 0.012435 is 3.8% of average load 0.329858 LDB: TIME 71177.5 LOAD: AVG 0.329858 MAX 0.355374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71177.5 LOAD: AVG 0.329858 MAX 0.355374 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71177.5 LOAD: AVG 0.329858 MAX 0.347586 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71177.5 LDB: =============== DONE WITH MIGRATION ================ 71177.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46038000 147.309 -498.001 28.1574 -498.001 -279.278 117.99 28.1574 117.99 162.78 GPRESSURE: 46038000 87.8409 -399.05 34.7148 -349.436 -306.045 215.411 43.8734 95.2579 277.591 PRESSAVG: 46038000 -32.0094 -10.8499 -29.4832 -10.8499 -22.1158 46.4356 -29.4832 46.4356 -8.12175 GPRESSAVG: 46038000 -31.4853 -11.103 -29.209 -10.1266 -20.5721 46.1971 -30.1851 44.1608 -7.26449 TIMING: 46038000 CPU: 71177.9, 0.00981691/step Wall: 71177.9, 0.00981691/step, 10.8041 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46038000 1956.0253 10372.4375 6883.7419 96.8200 -81481.9580 613.3880 0.0000 0.0000 24580.0590 -36979.4862 312.3666 -61559.5452 -36804.4599 308.8215 10.2702 19.7957 350684.4061 -20.7490 -19.7740 PRESSURE: 46038500 -26.0183 143.897 386.822 143.897 -47.7063 -25.9461 386.822 -25.9461 437.703 GPRESSURE: 46038500 206.464 155.243 208.989 131.719 -115.012 8.91582 442.781 -103.406 362.137 PRESSAVG: 46038500 -67.3987 -34.6915 -61.002 -34.6915 43.9013 18.07 -61.002 18.07 2.12601 GPRESSAVG: 46038500 -66.6963 -34.4601 -59.0512 -33.1351 43.3508 17.7395 -60.6583 18.0425 3.12232 TIMING: 46038500 CPU: 71182.8, 0.00986115/step Wall: 71182.8, 0.00986115/step, 10.8514 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46038500 1868.3317 10519.4667 6895.1889 73.0291 -81396.9958 518.1242 0.0000 0.0000 24102.4359 -37420.4192 306.2969 -61522.8552 -37251.4784 309.2417 121.3262 151.1966 350557.9517 -7.1238 -6.7411 PRESSURE: 46039000 -31.7875 -240.887 60.7757 -240.887 415.209 -230.829 60.7757 -230.829 -366.832 GPRESSURE: 46039000 -119.895 -185.64 110.8 -169.509 423.945 -184.787 -53.8513 -284.431 -253.996 PRESSAVG: 46039000 1.17825 -54.112 -1.28566 -54.112 12.2885 41.4386 -1.28566 41.4386 29.965 GPRESSAVG: 46039000 1.10243 -50.768 -0.806932 -54.5319 13.4874 40.1408 -0.93965 43.4837 29.2675 TIMING: 46039000 CPU: 71187.7, 0.00975557/step Wall: 71187.7, 0.00975557/step, 10.7338 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46039000 1938.1259 10365.6832 6870.9947 90.8122 -81502.5867 547.6729 0.0000 0.0000 24359.2810 -37330.0169 309.5609 -61689.2979 -37161.4265 308.5702 5.5297 16.6845 350301.2861 14.4772 14.6191 LDB: ============= START OF LOAD BALANCING ============== 71192.8 LDB: ============== END OF LOAD BALANCING =============== 71192.8 LDB: =============== DONE WITH MIGRATION ================ 71192.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71193.2 LDB: Largest compute 2514 load 0.044651 is 13.5% of average load 0.329563 LDB: Average compute 0.012468 is 3.8% of average load 0.329563 LDB: TIME 71193.2 LOAD: AVG 0.329563 MAX 0.354836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71193.2 LOAD: AVG 0.329563 MAX 0.354836 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71193.2 LOAD: AVG 0.329563 MAX 0.34832 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71193.2 LDB: =============== DONE WITH MIGRATION ================ 71193.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46039500 -12.4584 215.503 -250.087 215.503 -504.073 45.0495 -250.087 45.0495 36.204 GPRESSURE: 46039500 25.4691 164.398 -295.5 390.853 -526.593 25.1987 -310.791 -32.7796 136.198 PRESSAVG: 46039500 17.1148 -0.0297717 55.9102 -0.0297717 -47.5906 -5.77416 55.9102 -5.77416 5.98808 GPRESSAVG: 46039500 18.5507 -0.478414 54.7689 1.47367 -48.6743 -6.2324 56.7852 -6.96387 5.24518 TIMING: 46039500 CPU: 71192.6, 0.00971567/step Wall: 71192.6, 0.00971567/step, 10.6886 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46039500 1934.3938 10407.4059 6850.2077 84.3831 -81449.3089 656.2657 0.0000 0.0000 24219.9044 -37296.7483 307.7897 -61516.6527 -37116.6598 308.8765 -160.1091 -121.6420 351279.1526 -8.1626 -8.2928 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 280.359 332.753 -256.833 332.753 -180.342 69.697 -256.833 69.697 29.7468 GPRESSURE: 46040000 325.664 286.875 -212.445 159.751 -182.265 -78.5071 -327.359 -29.6677 91.5 PRESSAVG: 46040000 103.454 -76.5222 -3.46118 -76.5222 -43.0611 -7.57309 -3.46118 -7.57309 19.6569 GPRESSAVG: 46040000 103.287 -75.2693 -1.70854 -77.1272 -41.76 -6.58353 -2.58558 -9.385 19.8249 TIMING: 46040000 CPU: 71197.5, 0.00979664/step Wall: 71197.5, 0.00979664/step, 10.7763 hours remaining, 3951.605469 MB of memory 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 1912.2712 10433.8183 6846.4105 92.3294 -81766.7871 703.6273 0.0000 0.0000 24194.3481 -37583.9824 307.4649 -61778.3305 -37400.2908 308.7744 43.2547 78.2998 349165.6237 26.6832 27.1174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46040000 PRESSURE: 46040500 -427.231 -556.758 24.5087 -556.758 293.125 87.4378 24.5087 87.4378 -739.021 GPRESSURE: 46040500 -425.073 -500.045 43.842 -367.499 250.288 52.9467 -155.999 43.3008 -655.205 PRESSAVG: 46040500 7.32018 -32.945 -65.0169 -32.945 13.2284 -4.98594 -65.0169 -4.98594 2.43441 GPRESSAVG: 46040500 6.29192 -32.6859 -64.7432 -30.2764 13.4316 -3.30005 -63.1693 -3.67199 4.97279 TIMING: 46040500 CPU: 71202.4, 0.00980662/step Wall: 71202.4, 0.00980662/step, 10.7859 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46040500 1901.2358 10544.6501 6862.0338 89.3272 -81498.1026 477.1362 0.0000 0.0000 24264.9388 -37358.7807 308.3620 -61623.7195 -37190.2108 307.9553 -291.0423 -276.6631 349765.9468 7.6610 8.2321 LDB: ============= START OF LOAD BALANCING ============== 71208.5 LDB: ============== END OF LOAD BALANCING =============== 71208.5 LDB: =============== DONE WITH MIGRATION ================ 71208.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71208.9 LDB: Largest compute 2812 load 0.043020 is 13.1% of average load 0.329169 LDB: Average compute 0.012435 is 3.8% of average load 0.329169 LDB: TIME 71208.9 LOAD: AVG 0.329169 MAX 0.355072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71208.9 LOAD: AVG 0.329169 MAX 0.355072 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71208.9 LOAD: AVG 0.329169 MAX 0.348558 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71208.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71208.9 PRESSURE: 46041000 178.121 264.567 -119.187 264.567 -294.688 182.727 -119.187 182.727 -342.489 GPRESSURE: 46041000 71.1962 272.67 -18.1169 305.112 -85.6953 97.7702 -101.725 -26.0302 -343.167 PRESSAVG: 46041000 -1.81452 7.383 -66.47 7.383 23.9034 56.9761 -66.47 56.9761 -0.492312 GPRESSAVG: 46041000 -2.88644 6.47245 -67.3236 5.68886 23.7301 56.2188 -67.0221 54.8105 -0.963554 TIMING: 46041000 CPU: 71207.3, 0.00981517/step Wall: 71207.3, 0.00981517/step, 10.794 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46041000 1962.3200 10462.2027 6877.3858 95.4865 -81561.8571 680.6150 0.0000 0.0000 24473.0119 -37010.8352 311.0062 -61483.8470 -36826.2607 309.4411 -153.0187 -119.2219 350152.4760 7.1989 6.6267 PRESSURE: 46041500 -533.875 57.6589 -311.554 57.6589 171.426 33.9218 -311.554 33.9218 -736.306 GPRESSURE: 46041500 -581.04 67.3344 -275.642 -49.2729 251.183 87.1043 -127.88 -16.8342 -668.999 PRESSAVG: 46041500 15.1877 -11.7987 -65.9207 -11.7987 63.4535 31.0665 -65.9207 31.0665 -17.0387 GPRESSAVG: 46041500 17.3507 -13.3916 -66.8496 -9.93157 63.7966 30.0274 -66.0659 33.2718 -18.699 TIMING: 46041500 CPU: 71212.2, 0.00975688/step Wall: 71212.2, 0.00975688/step, 10.7285 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46041500 1951.5952 10555.6591 6906.2147 93.9966 -81230.9816 418.3616 0.0000 0.0000 24558.8048 -36746.3495 312.0965 -61305.1543 -36558.4225 311.4703 -366.2519 -332.9519 351153.4126 20.5342 20.8161 PRESSURE: 46042000 269.474 89.1732 42.4499 89.1732 -86.2116 -236.731 42.4499 -236.731 169.39 GPRESSURE: 46042000 211.303 -65.6157 -170.345 40.8991 -98.8237 -311.52 104.62 -217.05 242.466 PRESSAVG: 46042000 16.8957 15.3618 -43.3999 15.3618 -0.218686 -11.1876 -43.3999 -11.1876 18.4513 GPRESSAVG: 46042000 17.2583 16.6246 -44.0497 14.5891 -0.321761 -13.4708 -40.7683 -12.4522 18.1463 TIMING: 46042000 CPU: 71217, 0.00969784/step Wall: 71217, 0.00969784/step, 10.6622 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46042000 1914.3777 10674.4099 6871.3432 91.9355 -81691.4659 888.7106 0.0000 0.0000 24487.0778 -36763.6112 311.1850 -61250.6890 -36589.6755 310.9513 117.5510 118.3149 350332.2514 11.7094 11.6943 PRESSURE: 46042500 -501.617 -11.067 108.282 -11.067 108.686 -56.1427 108.282 -56.1427 263.301 GPRESSURE: 46042500 -472.339 133.225 237.201 69.8025 172.815 26.0883 37.4803 -128.136 213.956 PRESSAVG: 46042500 -9.55126 -22.4806 -3.32428 -22.4806 -25.799 -10.2335 -3.32428 -10.2335 3.27162 GPRESSAVG: 46042500 -9.52315 -21.668 -2.75022 -21.2608 -25.8292 -7.56571 -3.84011 -11.087 3.14863 TIMING: 46042500 CPU: 71221.9, 0.00977547/step Wall: 71221.9, 0.00977547/step, 10.7462 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46042500 1921.2425 10433.5701 6894.4680 99.1534 -81493.5261 703.3086 0.0000 0.0000 24593.1708 -36848.6127 312.5332 -61441.7835 -36676.2213 311.8600 -43.2102 -28.5229 350479.7105 -10.6929 -10.7346 LDB: ============= START OF LOAD BALANCING ============== 71224.1 LDB: ============== END OF LOAD BALANCING =============== 71224.1 LDB: =============== DONE WITH MIGRATION ================ 71224.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71224.5 LDB: Largest compute 130 load 0.044512 is 13.5% of average load 0.328938 LDB: Average compute 0.012434 is 3.8% of average load 0.328938 LDB: TIME 71224.5 LOAD: AVG 0.328938 MAX 0.353468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71224.5 LOAD: AVG 0.328938 MAX 0.353468 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71224.5 LOAD: AVG 0.328938 MAX 0.347923 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71224.5 LDB: =============== DONE WITH MIGRATION ================ 71224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46043000 413.288 363.067 186.226 363.067 -126.314 6.42792 186.226 6.42792 457.722 GPRESSURE: 46043000 488.174 186.67 296.59 382.16 -198.864 60.7631 125.198 -69.9208 441.927 PRESSAVG: 46043000 14.894 -3.31957 -56.0847 -3.31957 36.5112 -0.642133 -56.0847 -0.642133 -12.7142 GPRESSAVG: 46043000 15.0132 -5.80243 -54.0471 -4.23449 35.6036 -1.50575 -56.1517 0.199467 -11.9402 TIMING: 46043000 CPU: 71226.8, 0.0097834/step Wall: 71226.8, 0.0097834/step, 10.7536 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46043000 1923.9333 10544.6088 6850.7332 83.0489 -81716.4640 796.5022 0.0000 0.0000 24310.8747 -37206.7629 308.9458 -61517.6376 -37032.4489 310.1455 248.2319 243.7459 350536.5701 12.8970 12.8922 PRESSURE: 46043500 115.285 -87.605 -120.968 -87.605 -0.398018 166.584 -120.968 166.584 241.621 GPRESSURE: 46043500 263.83 -180.394 -129.405 -198.542 17.1199 141.692 -189.947 50.199 164.039 PRESSAVG: 46043500 7.97194 -17.3956 41.4147 -17.3956 2.40219 -38.6662 41.4147 -38.6662 -0.240263 GPRESSAVG: 46043500 8.81291 -18.3615 39.8179 -16.6866 3.36125 -38.9178 42.5217 -39.0332 0.315156 TIMING: 46043500 CPU: 71231.7, 0.00977572/step Wall: 71231.7, 0.00977572/step, 10.7438 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46043500 1893.2684 10526.2621 6922.9475 91.1425 -81489.1048 763.4906 0.0000 0.0000 24387.0644 -36904.9292 309.9140 -61291.9936 -36739.7751 309.8667 118.8359 148.3295 350447.7792 3.3780 4.1631 PRESSURE: 46044000 333.629 -47.1961 262.818 -47.1961 -256.092 268.333 262.818 268.333 178.991 GPRESSURE: 46044000 184.559 -93.3066 188.581 -136.941 -141.077 44.6077 274.302 432.06 249.741 PRESSAVG: 46044000 -31.1427 -7.89389 -38.627 -7.89389 5.19412 1.94293 -38.627 1.94293 -9.29317 GPRESSAVG: 46044000 -31.5675 -7.81165 -35.8844 -9.08571 5.59858 2.93121 -40.3302 2.15529 -10.5652 TIMING: 46044000 CPU: 71236.5, 0.00972598/step Wall: 71236.5, 0.00972598/step, 10.6878 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46044000 1889.4386 10335.1714 6839.7233 97.1911 -81318.9522 773.2727 0.0000 0.0000 24462.3982 -36921.7570 310.8713 -61384.1552 -36742.3180 310.5047 85.5095 97.7411 350824.6280 -11.7472 -12.1780 LDB: ============= START OF LOAD BALANCING ============== 71239.7 LDB: ============== END OF LOAD BALANCING =============== 71239.7 LDB: =============== DONE WITH MIGRATION ================ 71239.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71240.1 LDB: Largest compute 2795 load 0.043551 is 13.2% of average load 0.330538 LDB: Average compute 0.012429 is 3.8% of average load 0.330538 LDB: TIME 71240.1 LOAD: AVG 0.330538 MAX 0.365445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71240.1 LOAD: AVG 0.330538 MAX 0.365445 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71240.1 LOAD: AVG 0.330538 MAX 0.350057 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71240.1 LDB: =============== DONE WITH MIGRATION ================ 71240.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46044500 -104.587 -254.61 20.6541 -254.61 -459.732 -177.212 20.6541 -177.212 -648.467 GPRESSURE: 46044500 45.3251 -232.348 43.7426 -71.5923 -468.199 19.9462 78.5833 4.57617 -687.102 PRESSAVG: 46044500 11.7574 -28.2039 29.5608 -28.2039 -52.9945 32.3322 29.5608 32.3322 8.94156 GPRESSAVG: 46044500 11.2821 -28.3903 28.5502 -27.8209 -54.4321 31.6695 31.6964 33.7484 10.4374 TIMING: 46044500 CPU: 71241.4, 0.00979076/step Wall: 71241.4, 0.00979076/step, 10.7576 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46044500 1901.2135 10658.2778 6902.8911 92.1591 -81474.5733 710.2903 0.0000 0.0000 24541.4356 -36668.3058 311.8758 -61209.7414 -36495.7037 311.8276 -404.2620 -369.9918 351156.5940 -10.7652 -10.9042 WRITING COORDINATES TO DCD FILE AT STEP 46045000 WRITING COORDINATES TO RESTART FILE AT STEP 46045000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46045000 -413.988 -136.91 -330.78 -136.91 429.286 320.847 -330.78 320.847 14.1804 GPRESSURE: 46045000 -284.89 -17.64 -171.003 -96.1215 407.242 118.03 -219.451 197.693 -23.1908 PRESSAVG: 46045000 19.6933 -21.6749 -30.3403 -21.6749 -70.9569 8.02706 -30.3403 8.02706 -2.12252 GPRESSAVG: 46045000 20.5873 -22.1957 -31.316 -22.3872 -68.2592 8.53411 -31.4238 10.381 -3.68037 TIMING: 46045000 CPU: 71246.3, 0.00972756/step Wall: 71246.3, 0.00972756/step, 10.6868 hours remaining, 3951.605469 MB of memory 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 1888.4621 10473.6081 6897.9944 89.6007 -81318.2154 717.1515 0.0000 0.0000 24430.0408 -36821.3579 310.4601 -61251.3987 -36639.1384 311.4588 9.8261 33.0536 351506.2665 -17.7954 -17.1174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46045000 WRITING VELOCITIES TO RESTART FILE AT STEP 46045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46045500 -292.98 452.654 -346.889 452.654 -150.632 -10.9699 -346.889 -10.9699 -556.371 GPRESSURE: 46045500 -239.121 420.057 -369.779 466.518 -174.026 199.128 -111.227 38.6908 -479.612 PRESSAVG: 46045500 -24.0155 -24.373 26.3642 -24.373 17.6337 -41.5415 26.3642 -41.5415 -2.23949 GPRESSAVG: 46045500 -26.4854 -21.1897 27.95 -25.174 18.4719 -42.2375 24.9395 -41.7244 -0.960202 TIMING: 46045500 CPU: 71251.2, 0.0097494/step Wall: 71251.2, 0.00974939/step, 10.7094 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46045500 1880.1781 10485.5843 6795.0981 101.4920 -81304.8673 539.5576 0.0000 0.0000 24520.8650 -36982.0922 311.6143 -61502.9572 -36790.0801 310.6580 -333.3275 -297.5865 351448.0996 -2.8737 -2.9912 LDB: ============= START OF LOAD BALANCING ============== 71255.3 LDB: ============== END OF LOAD BALANCING =============== 71255.3 LDB: =============== DONE WITH MIGRATION ================ 71255.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71255.7 LDB: Largest compute 2503 load 0.042912 is 13.0% of average load 0.329674 LDB: Average compute 0.012423 is 3.8% of average load 0.329674 LDB: TIME 71255.7 LOAD: AVG 0.329674 MAX 0.354984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71255.7 LOAD: AVG 0.329674 MAX 0.354984 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71255.7 LOAD: AVG 0.329674 MAX 0.347153 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71255.7 LDB: =============== DONE WITH MIGRATION ================ 71255.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46046000 -142.129 -65.7143 -217.926 -65.7143 -128.965 -80.5329 -217.926 -80.5329 424.685 GPRESSURE: 46046000 -96.7269 -1.20024 -164.756 -93.6321 37.0074 -54.0155 -69.0164 -90.6252 330.713 PRESSAVG: 46046000 1.76892 -56.2797 -33.3799 -56.2797 7.59774 57.0168 -33.3799 57.0168 3.43212 GPRESSAVG: 46046000 2.59656 -57.9718 -33.9397 -54.8662 7.39249 55.7444 -33.6653 56.4604 2.67825 TIMING: 46046000 CPU: 71256, 0.00973093/step Wall: 71256, 0.00973093/step, 10.6878 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46046000 1937.6118 10413.6380 6870.6559 88.5351 -81410.6963 527.8589 0.0000 0.0000 24319.6686 -37252.7279 309.0575 -61572.3965 -37077.4869 310.6662 51.1969 90.3311 349721.4705 4.2663 4.2224 PRESSURE: 46046500 253.727 -477.031 42.7576 -477.031 480.578 177.401 42.7576 177.401 518.669 GPRESSURE: 46046500 451.038 -551.272 261.523 -428.755 483.711 -31.3036 71.9713 126.854 418.382 PRESSAVG: 46046500 -8.5607 -54.4134 4.1051 -54.4134 17.0168 45.068 4.1051 45.068 5.71897 GPRESSAVG: 46046500 -7.54705 -56.4032 4.82647 -50.9206 16.5801 47.6336 2.18525 45.129 6.36496 TIMING: 46046500 CPU: 71261, 0.00984255/step Wall: 71261, 0.00984254/step, 10.809 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46046500 1942.2474 10372.0597 6845.7594 98.3433 -81248.2880 623.4039 0.0000 0.0000 24416.6064 -36949.8678 310.2894 -61366.4742 -36782.3847 309.4040 417.6577 451.0438 350434.0952 4.7250 5.1327 PRESSURE: 46047000 299.207 160.153 113.633 160.153 564.442 -310.948 113.633 -310.948 387.883 GPRESSURE: 46047000 233.667 104.833 116.218 204.058 659.795 -320.813 250.951 -153.183 392.745 PRESSAVG: 46047000 -45.0663 -58.3245 6.56267 -58.3245 63.2032 -23.9725 6.56267 -23.9725 14.7046 GPRESSAVG: 46047000 -46.4539 -56.2323 8.25248 -59.3717 63.4357 -21.757 7.69551 -23.9602 14.3667 TIMING: 46047000 CPU: 71265.9, 0.00986483/step Wall: 71265.9, 0.00986483/step, 10.8321 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46047000 1966.1271 10456.9422 6875.8701 92.0926 -81901.8424 969.1805 0.0000 0.0000 24492.2364 -37049.3934 311.2505 -61541.6298 -36877.2302 310.4641 417.1773 428.7356 349073.2711 10.9472 10.4495 LDB: ============= START OF LOAD BALANCING ============== 71271 LDB: ============== END OF LOAD BALANCING =============== 71271 LDB: =============== DONE WITH MIGRATION ================ 71271 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71271.4 LDB: Largest compute 107 load 0.043842 is 13.3% of average load 0.330356 LDB: Average compute 0.012448 is 3.8% of average load 0.330356 LDB: TIME 71271.4 LOAD: AVG 0.330356 MAX 0.352944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71271.4 LOAD: AVG 0.330356 MAX 0.352944 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71271.4 LOAD: AVG 0.330356 MAX 0.349917 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71271.4 LDB: =============== DONE WITH MIGRATION ================ 71271.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46047500 -247.494 -49.3812 -13.9343 -49.3812 234.034 190.807 -13.9343 190.807 665.976 GPRESSURE: 46047500 -160.822 -208.264 32.1722 -2.21756 270.817 171.209 146.787 114.056 607.842 PRESSAVG: 46047500 -24.0461 -57.7678 -27.4364 -57.7678 10.3552 65.8286 -27.4364 65.8286 28.1428 GPRESSAVG: 46047500 -24.0419 -56.9153 -27.8937 -56.9721 10.3334 65.4354 -29.4015 65.044 27.6308 TIMING: 46047500 CPU: 71270.8, 0.00980169/step Wall: 71270.8, 0.00980169/step, 10.7614 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46047500 1929.1195 10388.5749 6852.9306 81.5934 -81573.3844 661.2895 0.0000 0.0000 24348.6949 -37311.1815 309.4264 -61659.8764 -37141.6358 310.0699 217.5052 239.2790 350967.2032 4.8173 4.6408 PRESSURE: 46048000 -136.222 2.21153 -426.519 2.21153 -334.032 228.708 -426.519 228.708 -91.2161 GPRESSURE: 46048000 -120.209 100.412 -458.413 88.9562 -141.431 349.183 -323.088 202.284 -242.601 PRESSAVG: 46048000 -21.5933 -28.3061 38.9803 -28.3061 36.1723 9.28407 38.9803 9.28407 19.0571 GPRESSAVG: 46048000 -22.7841 -28.3102 35.8778 -28.0859 38.2852 8.26186 41.1835 9.51636 18.7175 TIMING: 46048000 CPU: 71275.7, 0.00976617/step Wall: 71275.7, 0.00976617/step, 10.7211 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46048000 1897.3438 10459.7584 6884.6195 86.1400 -81022.5923 326.4621 0.0000 0.0000 24386.6513 -36981.6172 309.9087 -61368.2685 -36804.8320 310.7359 -187.1567 -168.0802 350923.0754 11.2120 11.4062 PRESSURE: 46048500 -223.768 148.645 104.481 148.645 -218.725 73.0266 104.481 73.0266 -548.703 GPRESSURE: 46048500 -148.596 -63.2197 -4.23762 61.4449 -219.99 57.5252 46.95 198.945 -579.364 PRESSAVG: 46048500 -14.2345 -91.8644 -11.8088 -91.8644 48.4587 23.7444 -11.8088 23.7444 1.95115 GPRESSAVG: 46048500 -14.8218 -91.4652 -11.9215 -92.4774 48.5376 24.7342 -13.2428 22.022 1.70483 TIMING: 46048500 CPU: 71280.5, 0.0097461/step Wall: 71280.5, 0.0097461/step, 10.6977 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46048500 1904.9673 10462.5272 6872.1823 76.9502 -81462.9813 505.1048 0.0000 0.0000 24530.6832 -37110.5662 311.7391 -61641.2495 -36928.6775 310.3318 -330.3990 -315.9836 349487.9437 12.0585 11.8069 LDB: ============= START OF LOAD BALANCING ============== 71286.7 LDB: ============== END OF LOAD BALANCING =============== 71286.7 LDB: =============== DONE WITH MIGRATION ================ 71286.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71287 LDB: Largest compute 107 load 0.044432 is 13.5% of average load 0.328653 LDB: Average compute 0.012432 is 3.8% of average load 0.328653 LDB: TIME 71287 LOAD: AVG 0.328653 MAX 0.35864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71287 LOAD: AVG 0.328653 MAX 0.35864 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71287 LOAD: AVG 0.328653 MAX 0.347661 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71287.1 LDB: =============== DONE WITH MIGRATION ================ 71287.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46049000 130.424 -6.96155 286.912 -6.96155 -629.483 133.19 286.912 133.19 -274.944 GPRESSURE: 46049000 220.501 -76.4615 249.515 -32.0678 -710.49 134.404 182.505 210.876 -249.408 PRESSAVG: 46049000 55.0363 -82.2444 71.073 -82.2444 -50.9808 9.18239 71.073 9.18239 15.5513 GPRESSAVG: 46049000 54.9901 -82.8741 73.0253 -81.877 -50.0778 10.8881 69.6615 9.0586 17.4773 TIMING: 46049000 CPU: 71285.4, 0.0097988/step Wall: 71285.4, 0.0097988/step, 10.7542 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46049000 2001.6255 10441.2812 6925.9460 93.4999 -81504.1650 569.3175 0.0000 0.0000 24471.1816 -37001.3134 310.9830 -61472.4950 -36822.5170 310.9782 -258.0008 -246.4658 350335.1421 6.5356 7.4632 PRESSURE: 46049500 425.2 104.69 -278.102 104.69 -105.226 -363.407 -278.102 -363.407 -207.184 GPRESSURE: 46049500 333.944 60.95 -250.223 146.3 -45.4949 -112.297 -238.034 -385.794 -100.79 PRESSAVG: 46049500 67.5332 -33.1256 69.8723 -33.1256 -117.4 -10.3636 69.8723 -10.3636 12.0618 GPRESSAVG: 46049500 68.9879 -34.271 67.3991 -33.3065 -116.999 -10.6121 70.9015 -10.2109 11.4264 TIMING: 46049500 CPU: 71290.3, 0.0097366/step Wall: 71290.3, 0.0097366/step, 10.6846 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46049500 1882.0339 10367.4829 6859.0916 86.8604 -81301.4806 524.2502 0.0000 0.0000 24537.6348 -37044.1268 311.8275 -61581.7615 -36866.8675 310.8260 37.5966 62.5529 350064.5752 -12.6016 -12.1951 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 -212.073 36.5293 -305.722 36.5293 401.836 78.157 -305.722 78.157 -235.959 GPRESSURE: 46050000 -211.887 -15.4967 -212.419 -122.774 316.753 -61.7167 -286.034 -2.91774 -46.275 PRESSAVG: 46050000 25.3508 -45.7557 59.9374 -45.7557 -35.523 -9.21849 59.9374 -9.21849 37.4196 GPRESSAVG: 46050000 24.9464 -46.3866 60.2883 -46.292 -36.5693 -11.3341 59.6488 -9.4569 35.6226 TIMING: 46050000 CPU: 71295.2, 0.00978962/step Wall: 71295.2, 0.00978962/step, 10.7414 hours remaining, 3951.605469 MB of memory 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 1913.1440 10556.4712 6927.0781 94.9110 -81399.7258 535.3714 0.0000 0.0000 24256.7122 -37116.0379 308.2575 -61372.7501 -36948.8001 310.2681 -15.3989 19.5302 349711.3137 9.0825 7.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46050000 PRESSURE: 46050500 -21.2409 8.15493 244.312 8.15493 -146.265 -154.28 244.312 -154.28 -112.865 GPRESSURE: 46050500 123.476 95.6821 196.141 83.0467 -294.312 -159.37 187.848 -116.762 -75.8455 PRESSAVG: 46050500 -19.0245 -58.6483 -38.2688 -58.6483 -26.2932 -38.9704 -38.2688 -38.9704 -17.9047 GPRESSAVG: 46050500 -20.2004 -55.0532 -38.2469 -59.5491 -26.525 -39.0491 -37.5611 -39.8683 -17.666 TIMING: 46050500 CPU: 71300.1, 0.00976676/step Wall: 71300.1, 0.00976676/step, 10.7149 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46050500 1875.5681 10431.2829 6858.0343 91.2774 -81361.1777 583.9352 0.0000 0.0000 24263.9141 -37257.1658 308.3490 -61521.0798 -37075.1415 309.6979 -93.4570 -82.2272 350306.6476 -21.0741 -21.4638 LDB: ============= START OF LOAD BALANCING ============== 71302.3 LDB: ============== END OF LOAD BALANCING =============== 71302.3 LDB: =============== DONE WITH MIGRATION ================ 71302.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71302.7 LDB: Largest compute 107 load 0.046489 is 14.1% of average load 0.330867 LDB: Average compute 0.012453 is 3.8% of average load 0.330867 LDB: TIME 71302.7 LOAD: AVG 0.330867 MAX 0.356823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71302.7 LOAD: AVG 0.330867 MAX 0.356823 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71302.7 LOAD: AVG 0.330867 MAX 0.349741 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71302.7 LDB: =============== DONE WITH MIGRATION ================ 71302.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46051000 -411.056 217.445 424.936 217.445 -22.1252 -256.991 424.936 -256.991 194.298 GPRESSURE: 46051000 -358.785 125.916 429.064 295.426 -89.8799 -489.22 326.61 -259.184 272.79 PRESSAVG: 46051000 -23.4301 -60.4099 -4.29408 -60.4099 35.8297 27.2459 -4.29408 27.2459 2.6005 GPRESSAVG: 46051000 -23.312 -62.331 -4.26085 -60.9707 35.8343 25.9991 -4.03388 26.6736 1.46599 TIMING: 46051000 CPU: 71305, 0.00976514/step Wall: 71305, 0.00976514/step, 10.7118 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46051000 1883.8714 10348.9351 6855.3858 84.0545 -81427.4746 686.9275 0.0000 0.0000 24272.7661 -37295.5342 308.4615 -61568.3003 -37122.6613 308.8536 -79.6278 -58.6251 349985.1526 5.0000 4.6628 PRESSURE: 46051500 -227.341 137.099 -73.2608 137.099 -253.508 -70.8585 -73.2608 -70.8585 -466.474 GPRESSURE: 46051500 -322.711 231.331 -21.5454 293.229 -186.512 -132.855 -194.49 182.628 -313.933 PRESSAVG: 46051500 -65.5329 -40.0627 -15.9215 -40.0627 80.5582 -48.3857 -15.9215 -48.3857 14.6089 GPRESSAVG: 46051500 -67.5552 -37.5885 -13.7736 -39.8528 80.9512 -50.4462 -15.3046 -47.4815 15.2557 TIMING: 46051500 CPU: 71309.9, 0.00979959/step Wall: 71309.9, 0.00979959/step, 10.7482 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46051500 1953.0364 10495.4512 6909.4413 100.5254 -81500.3827 655.8731 0.0000 0.0000 24300.7596 -37085.2957 308.8172 -61386.0553 -36910.0767 309.5369 -315.7742 -274.3855 350566.2324 9.8781 9.5506 PRESSURE: 46052000 768.124 -248.166 -120.26 -248.166 -72.3479 -229.78 -120.26 -229.78 218.431 GPRESSURE: 46052000 779.625 -353.205 -39.5072 -402.921 -82.9321 -263.86 -141.065 -224.725 282.318 PRESSAVG: 46052000 17.4723 -60.2953 -35.1343 -60.2953 -13.0049 43.4663 -35.1343 43.4663 5.47857 GPRESSAVG: 46052000 17.7764 -62.9692 -35.2521 -59.6656 -13.4167 42.9812 -33.1159 42.7392 4.94619 TIMING: 46052000 CPU: 71314.7, 0.0096439/step Wall: 71314.7, 0.0096439/step, 10.5761 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46052000 1902.7077 10488.6503 6882.3580 86.4430 -81481.4186 786.0520 0.0000 0.0000 24317.9371 -37017.2705 309.0355 -61335.2076 -36856.5329 310.2070 304.7357 326.3371 350313.5203 3.3153 3.1020 LDB: ============= START OF LOAD BALANCING ============== 71317.9 LDB: ============== END OF LOAD BALANCING =============== 71317.9 LDB: =============== DONE WITH MIGRATION ================ 71317.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71318.3 LDB: Largest compute 107 load 0.043742 is 13.2% of average load 0.330366 LDB: Average compute 0.012440 is 3.8% of average load 0.330366 LDB: TIME 71318.3 LOAD: AVG 0.330366 MAX 0.349651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71318.3 LOAD: AVG 0.330366 MAX 0.349651 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71318.3 LOAD: AVG 0.330366 MAX 0.349651 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71318.3 LDB: =============== DONE WITH MIGRATION ================ 71318.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46052500 169.158 238.872 -0.657468 238.872 639.139 186.241 -0.657468 186.241 98.4148 GPRESSURE: 46052500 287.789 245.064 -127.042 201.76 613.919 61.9718 7.81356 107.66 -4.47219 PRESSAVG: 46052500 -8.56402 -59.804 67.9986 -59.804 28.876 -50.4263 67.9986 -50.4263 -4.4642 GPRESSAVG: 46052500 -7.33145 -58.3897 68.9303 -58.8878 29.2225 -50.8764 65.9027 -50.9786 -4.88253 TIMING: 46052500 CPU: 71319.6, 0.00982759/step Wall: 71319.6, 0.00982759/step, 10.7762 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46052500 1883.0413 10350.6377 6916.8754 97.5360 -81501.0558 800.9898 0.0000 0.0000 24468.7166 -36983.2591 310.9516 -61451.9757 -36797.5507 310.1508 302.2372 299.0787 349338.1340 5.2826 5.6695 PRESSURE: 46053000 596.57 -71.1074 31.1604 -71.1074 448.546 66.3842 31.1604 66.3842 44.4475 GPRESSURE: 46053000 619.114 -54.1889 -210.465 -109.043 460.65 118.306 41.3964 -13.5761 75.4323 PRESSAVG: 46053000 -15.5087 -61.9915 -50.1132 -61.9915 63.5671 -23.4961 -50.1132 -23.4961 11.2749 GPRESSAVG: 46053000 -16.3045 -61.5435 -50.1643 -61.2178 61.6987 -21.9274 -46.4858 -24.2847 12.4634 TIMING: 46053000 CPU: 71324.5, 0.0097732/step Wall: 71324.5, 0.0097732/step, 10.7152 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46053000 1918.7616 10378.4787 6867.3379 83.6981 -81585.3627 758.2371 0.0000 0.0000 24403.7072 -37175.1420 310.1255 -61578.8492 -37001.4522 310.1421 363.1879 385.0655 349236.4824 19.7778 19.2859 PRESSURE: 46053500 -382.905 44.8784 172.535 44.8784 981.119 161.822 172.535 161.822 60.3798 GPRESSURE: 46053500 -244.076 32.6013 179.309 -18.0281 756.111 153.948 -103.537 257.177 161.344 PRESSAVG: 46053500 -95.9769 4.71157 19.5935 4.71157 51.0764 54.4899 19.5935 54.4899 -21.1641 GPRESSAVG: 46053500 -96.4458 4.81307 19.3774 4.09544 51.4796 52.9591 18.9235 53.4691 -22.6976 TIMING: 46053500 CPU: 71329.4, 0.00975975/step Wall: 71329.4, 0.00975975/step, 10.6991 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46053500 1899.6243 10429.2024 6876.0369 87.1051 -81847.7613 748.0666 0.0000 0.0000 24385.4521 -37422.2739 309.8935 -61807.7260 -37240.5424 309.0696 219.5313 224.4598 347448.2700 -22.0215 -22.5546 LDB: ============= START OF LOAD BALANCING ============== 71333.5 LDB: ============== END OF LOAD BALANCING =============== 71333.5 LDB: =============== DONE WITH MIGRATION ================ 71333.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71333.9 LDB: Largest compute 130 load 0.043191 is 13.1% of average load 0.330955 LDB: Average compute 0.012459 is 3.8% of average load 0.330955 LDB: TIME 71333.9 LOAD: AVG 0.330955 MAX 0.351274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71333.9 LOAD: AVG 0.330955 MAX 0.351274 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71333.9 LOAD: AVG 0.330955 MAX 0.350173 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71333.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71333.9 PRESSURE: 46054000 -214.309 235.49 55.8363 235.49 652.263 180.495 55.8363 180.495 -457.72 GPRESSURE: 46054000 -221.406 63.2969 174.32 390.318 666.302 287.077 141.368 83.9386 -429.855 PRESSAVG: 46054000 -41.0537 -61.8511 68.9126 -61.8511 39.1748 62.9762 68.9126 62.9762 -19.2875 GPRESSAVG: 46054000 -42.8405 -63.0658 70.0544 -61.67 38.2548 63.4256 67.4493 62.2515 -18.2772 TIMING: 46054000 CPU: 71334.2, 0.0097392/step Wall: 71334.2, 0.0097392/step, 10.6752 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46054000 1947.5647 10536.1244 6816.1193 90.0712 -81511.1588 728.1787 0.0000 0.0000 24252.7955 -37140.3049 308.2077 -61393.1004 -36971.6389 310.1612 -6.5886 5.0138 349928.3256 -7.0554 -7.6210 PRESSURE: 46054500 -346.236 443.038 267.236 443.038 -143.114 338.382 267.236 338.382 568.537 GPRESSURE: 46054500 -207.077 190.858 300.531 446.497 -191.481 156.723 326.863 205.523 504.313 PRESSAVG: 46054500 -110.887 -13.7921 -20.6226 -13.7921 32.3958 -4.57615 -20.6226 -4.57615 -2.23465 GPRESSAVG: 46054500 -109.575 -11.8499 -19.1569 -15.4975 31.4445 -5.18962 -20.7636 -4.51256 -4.4598 TIMING: 46054500 CPU: 71339.1, 0.00972912/step Wall: 71339.1, 0.00972912/step, 10.6628 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46054500 1910.3489 10518.5265 6903.1637 82.4000 -81848.3970 814.9954 0.0000 0.0000 24368.2027 -37250.7598 309.6743 -61618.9625 -37073.0259 309.9763 26.3958 35.2516 349885.5752 -26.9085 -27.5302 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 -211.055 -105.919 -173.124 -105.919 258.114 8.8005 -173.124 8.8005 -154.543 GPRESSURE: 46055000 -173.114 -129.375 -171.314 -112.004 237.975 -130.22 -99.0793 112.202 -82.5142 PRESSAVG: 46055000 -40.0962 -36.759 -38.5352 -36.759 49.2619 -77.5454 -38.5352 -77.5454 1.28173 GPRESSAVG: 46055000 -40.702 -37.7411 -37.4807 -36.2236 48.6734 -77.1647 -39.1656 -78.3997 1.77994 TIMING: 46055000 CPU: 71344, 0.00984986/step Wall: 71344, 0.00984986/step, 10.7938 hours remaining, 3951.605469 MB of memory 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 1916.2699 10457.3881 6911.4103 85.2812 -81520.4355 648.0354 0.0000 0.0000 24376.2610 -37125.7897 309.7767 -61502.0507 -36955.4842 310.1742 -35.8280 -5.8847 349012.8792 3.4825 3.2504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46055000 LDB: ============= START OF LOAD BALANCING ============== 71349.2 LDB: ============== END OF LOAD BALANCING =============== 71349.2 LDB: =============== DONE WITH MIGRATION ================ 71349.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71349.6 LDB: Largest compute 826 load 0.044358 is 13.4% of average load 0.330939 LDB: Average compute 0.012449 is 3.8% of average load 0.330939 LDB: TIME 71349.6 LOAD: AVG 0.330939 MAX 0.355928 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71349.6 LOAD: AVG 0.330939 MAX 0.355928 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71349.6 LOAD: AVG 0.330939 MAX 0.350605 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71349.6 LDB: =============== DONE WITH MIGRATION ================ 71349.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46055500 68.9289 -62.3478 237.007 -62.3478 -462.715 98.7247 237.007 98.7247 -59.1827 GPRESSURE: 46055500 143.315 -114.469 349.509 -199.628 -575.015 155.06 194.677 289.06 -37.1187 PRESSAVG: 46055500 8.69214 -19.8208 -66.587 -19.8208 19.1049 -55.1126 -66.587 -55.1126 1.40811 GPRESSAVG: 46055500 10.3561 -20.4995 -67.1373 -18.3339 20.0119 -58.2359 -68.1458 -56.3658 0.272668 TIMING: 46055500 CPU: 71349, 0.00992432/step Wall: 71349, 0.00992432/step, 10.874 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46055500 1884.4111 10284.1001 6881.6391 82.6926 -81510.8765 718.5684 0.0000 0.0000 24414.0342 -37245.4311 310.2567 -61659.4653 -37066.1214 310.3652 -150.9897 -156.2729 350925.6224 9.7350 10.2135 PRESSURE: 46056000 -208.517 -263.942 -101.971 -263.942 -93.4835 -151.485 -101.971 -151.485 -691.749 GPRESSURE: 46056000 -131.801 -127.946 -103.321 -191.915 -75.6146 -221.58 -89.7817 -329.498 -690.322 PRESSAVG: 46056000 21.8722 -10.9694 -80.2187 -10.9694 -34.7567 -35.175 -80.2187 -35.175 -0.311473 GPRESSAVG: 46056000 21.3712 -9.80459 -81.026 -9.66455 -35.4445 -35.0324 -80.6587 -34.263 0.456411 TIMING: 46056000 CPU: 71353.9, 0.00980781/step Wall: 71353.9, 0.00980781/step, 10.745 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46056000 1901.8004 10401.9307 6895.2370 77.2068 -81594.1197 687.1457 0.0000 0.0000 24221.3888 -37409.4103 307.8086 -61630.7991 -37228.0033 309.3081 -331.2500 -299.2458 351374.7453 -4.3987 -4.5390 PRESSURE: 46056500 -116.902 -70.8275 46.262 -70.8275 84.9261 -229.563 46.262 -229.563 -253.926 GPRESSURE: 46056500 -68.0211 37.1341 -93.0653 -147.708 151.121 -57.2032 4.42601 -374.415 -276.245 PRESSAVG: 46056500 17.1147 -20.3813 2.21522 -20.3813 -12.9684 63.4681 2.21522 63.4681 2.69996 GPRESSAVG: 46056500 14.8779 -19.9498 0.438087 -20.2036 -14.2943 63.8038 0.304791 63.9821 3.30425 TIMING: 46056500 CPU: 71358.8, 0.00982947/step Wall: 71358.8, 0.00982947/step, 10.7674 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46056500 1803.3420 10365.5273 6917.6368 87.8197 -81099.7013 304.5134 0.0000 0.0000 24378.9759 -37241.8862 309.8112 -61620.8620 -37067.5824 308.9227 -95.3003 -64.3818 350421.8829 2.2821 1.2960 LDB: ============= START OF LOAD BALANCING ============== 71364.9 LDB: ============== END OF LOAD BALANCING =============== 71364.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71364.9 LDB: ============= START OF LOAD BALANCING ============== 71365.3 LDB: Largest compute 2613 load 0.046618 is 14.1% of average load 0.329565 LDB: Average compute 0.012422 is 3.8% of average load 0.329565 LDB: TIME 71365.3 LOAD: AVG 0.329565 MAX 0.352929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71365.3 LOAD: AVG 0.329565 MAX 0.352929 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71365.3 LOAD: AVG 0.329565 MAX 0.349151 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71365.3 LDB: =============== DONE WITH MIGRATION ================ 71365.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46057000 -353.316 240.486 -56.72 240.486 -299.976 -48.9112 -56.72 -48.9112 29.4487 GPRESSURE: 46057000 -297.519 261.267 -145.371 144.789 -299.939 -166.473 -157.025 64.6435 18.5772 PRESSAVG: 46057000 -84.9194 -39.2765 33.0074 -39.2765 73.2355 -68.9407 33.0074 -68.9407 15.2838 GPRESSAVG: 46057000 -84.3185 -39.4912 32.9816 -40.5543 72.0965 -69.7099 33.5603 -70.357 15.9011 TIMING: 46057000 CPU: 71363.7, 0.00985479/step Wall: 71363.7, 0.00985479/step, 10.7937 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46057000 1878.7112 10393.7696 6906.1687 85.5543 -81482.4996 684.1551 0.0000 0.0000 24425.5467 -37108.5940 310.4030 -61534.1407 -36925.3848 309.3924 -207.9477 -192.9605 351405.7698 1.2000 1.2264 PRESSURE: 46057500 -307.902 -308.406 110.803 -308.406 82.1795 -21.1131 110.803 -21.1131 -18.3111 GPRESSURE: 46057500 -212.845 -300.845 115.807 -249.823 27.5791 -135.597 151.176 32.9267 -18.5495 PRESSAVG: 46057500 -60.1109 -78.8246 16.8975 -78.8246 65.4727 -69.3761 16.8975 -69.3761 17.3383 GPRESSAVG: 46057500 -60.6964 -77.4094 16.5021 -76.2092 64.8627 -69.0132 16.2047 -69.5168 17.693 TIMING: 46057500 CPU: 71368.6, 0.00980445/step Wall: 71368.6, 0.00980445/step, 10.7372 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46057500 1914.2584 10238.0079 6882.5749 78.3331 -81330.3555 618.2790 0.0000 0.0000 24392.1910 -37206.7112 309.9791 -61598.9022 -37023.5474 309.7134 -81.3445 -67.9383 349869.4187 7.5667 7.2864 PRESSURE: 46058000 -8.73967 -221.154 84.0863 -221.154 -330.868 -168.926 84.0863 -168.926 513.467 GPRESSURE: 46058000 -37.4789 -197.402 -90.4051 -97.0397 -209.507 -227.165 111.332 13.1579 482.435 PRESSAVG: 46058000 -38.4656 -4.92812 41.1286 -4.92812 8.52611 -21.6687 41.1286 -21.6687 22.3561 GPRESSAVG: 46058000 -39.323 -5.26139 42.1772 -4.60709 9.20724 -20.3453 41.7145 -21.9327 23.3491 TIMING: 46058000 CPU: 71373.6, 0.00983572/step Wall: 71373.6, 0.00983572/step, 10.7701 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46058000 1900.5357 10358.6173 6843.7184 84.0521 -81642.0996 752.1448 0.0000 0.0000 24237.8087 -37465.2225 308.0172 -61703.0313 -37295.0896 309.3785 57.9532 78.4832 348566.3399 -2.5278 -2.2556 PRESSURE: 46058500 -204.052 129.129 -527.914 129.129 -483.238 -7.55214 -527.914 -7.55214 444.44 GPRESSURE: 46058500 -91.3263 94.8363 -446.473 -84.6271 -384.133 -37.8109 -373.921 17.161 338.896 PRESSAVG: 46058500 -35.3674 -29.0928 1.18616 -29.0928 54.1057 -7.11322 1.18616 -7.11322 2.83829 GPRESSAVG: 46058500 -32.2322 -29.2611 -0.998909 -28.2618 52.1381 -6.89923 0.845785 -5.35465 2.54229 TIMING: 46058500 CPU: 71378.4, 0.00972214/step Wall: 71378.4, 0.00972214/step, 10.6444 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46058500 1925.1654 10246.9322 6933.5701 90.5690 -81460.7267 551.8306 0.0000 0.0000 24338.0696 -37374.5899 309.2914 -61712.6595 -37188.8943 308.1336 -80.9499 -45.5213 349406.3727 7.1922 7.4828 LDB: ============= START OF LOAD BALANCING ============== 71380.6 LDB: ============== END OF LOAD BALANCING =============== 71380.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71380.6 LDB: ============= START OF LOAD BALANCING ============== 71381 LDB: Largest compute 132 load 0.045114 is 13.6% of average load 0.330522 LDB: Average compute 0.012480 is 3.8% of average load 0.330522 LDB: TIME 71381 LOAD: AVG 0.330522 MAX 0.355178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71381 LOAD: AVG 0.330522 MAX 0.355178 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71381 LOAD: AVG 0.330522 MAX 0.348868 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71381 LDB: =============== DONE WITH MIGRATION ================ 71381 Info: useSync: 1 useProxySync: 0 PRESSURE: 46059000 117.875 164.867 -414.866 164.867 -677.885 371.251 -414.866 371.251 71.0741 GPRESSURE: 46059000 -43.2118 196.262 -413.647 105.499 -576.936 230.855 -450.247 107.201 203.68 PRESSAVG: 46059000 -38.1521 27.0459 -24.6594 27.0459 -1.78664 -17.8649 -24.6594 -17.8649 29.322 GPRESSAVG: 46059000 -37.3084 28.3858 -24.5684 24.1871 -0.109288 -17.9612 -24.8165 -16.5093 29.1408 TIMING: 46059000 CPU: 71383.3, 0.00978837/step Wall: 71383.3, 0.00978837/step, 10.7155 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46059000 1911.0391 10384.0069 6883.5114 89.2479 -81042.7530 480.4493 0.0000 0.0000 24194.2711 -37100.2273 307.4639 -61294.4984 -36926.5335 309.5333 -162.9787 -138.8227 350600.4598 -3.5389 -2.7590 PRESSURE: 46059500 435.777 -33.6481 55.9754 -33.6481 261.063 -98.3414 55.9754 -98.3414 -176.447 GPRESSURE: 46059500 419.536 38.3597 -57.1284 -19.3058 137.491 -122.701 61.5439 -141.469 15.8468 PRESSAVG: 46059500 29.9523 -11.3257 -24.5796 -11.3257 -30.7719 -20.866 -24.5796 -20.866 3.34924 GPRESSAVG: 46059500 29.6743 -10.972 -24.8596 -9.85677 -29.8427 -20.084 -23.7654 -20.6893 3.63301 TIMING: 46059500 CPU: 71388.2, 0.00972627/step Wall: 71388.2, 0.00972627/step, 10.6462 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46059500 1919.7578 10334.5276 6886.1339 92.3029 -81263.0840 649.7292 0.0000 0.0000 24347.4806 -37033.1520 309.4110 -61380.6326 -36860.2591 310.4765 173.4645 190.9578 349183.8773 0.8432 1.1549 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 -94.8495 196.686 -413.079 196.686 159.719 -329.564 -413.079 -329.564 35.3749 GPRESSURE: 46060000 -91.2024 201.253 -477.985 173.018 296.203 -184.859 -606.58 -212.236 -53.4937 PRESSAVG: 46060000 -66.4055 40.8966 -4.32027 40.8966 46.2861 12.2362 -4.32027 12.2362 22.8667 GPRESSAVG: 46060000 -66.4022 38.855 -4.40964 40.1658 47.7018 13.3396 -4.90543 12.2285 22.8806 TIMING: 46060000 CPU: 71393, 0.0097298/step Wall: 71393, 0.0097298/step, 10.6487 hours remaining, 3951.605469 MB of memory 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 1863.2545 10434.5033 6948.9877 90.1230 -81459.8446 629.4786 0.0000 0.0000 24725.9458 -36767.5517 314.2205 -61493.4975 -36586.1275 312.0983 33.4148 50.5022 350570.9414 0.9158 1.3934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46060000 LDB: ============= START OF LOAD BALANCING ============== 71396.2 LDB: ============== END OF LOAD BALANCING =============== 71396.2 LDB: =============== DONE WITH MIGRATION ================ 71396.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71396.6 LDB: Largest compute 2504 load 0.043863 is 13.3% of average load 0.329355 LDB: Average compute 0.012403 is 3.8% of average load 0.329355 LDB: TIME 71396.6 LOAD: AVG 0.329355 MAX 0.356796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71396.6 LOAD: AVG 0.329355 MAX 0.356796 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71396.6 LOAD: AVG 0.329355 MAX 0.34863 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71396.6 LDB: =============== DONE WITH MIGRATION ================ 71396.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46060500 300.079 162.035 84.427 162.035 108.193 305.637 84.427 305.637 7.50891 GPRESSURE: 46060500 267.664 243.919 -49.2815 201.889 318.661 207.667 -4.34498 199.309 -113.618 PRESSAVG: 46060500 -16.2091 45.7727 -10.6949 45.7727 24.839 32.103 -10.6949 32.103 0.756108 GPRESSAVG: 46060500 -15.5682 45.4502 -10.0813 44.392 22.6451 32.7896 -11.5194 29.6127 1.89459 TIMING: 46060500 CPU: 71397.9, 0.00970067/step Wall: 71397.9, 0.00970067/step, 10.6155 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46060500 1905.5872 10307.5262 6904.3867 92.9879 -81356.6020 574.8392 0.0000 0.0000 24362.8186 -37208.4561 309.6059 -61571.2748 -37030.8794 309.4935 138.5936 157.5692 349652.1128 3.1287 2.9905 PRESSURE: 46061000 -575.159 89.4393 -189.214 89.4393 -267.06 65.4041 -189.214 65.4041 7.79566 GPRESSURE: 46061000 -468.469 208.941 -212.919 104.216 -183.547 -28.5459 -18.18 131.389 -85.7616 PRESSAVG: 46061000 4.03375 -18.6119 -0.253662 -18.6119 11.1353 -14.3186 -0.253662 -14.3186 13.92 GPRESSAVG: 46061000 4.65525 -16.3277 -0.567262 -16.6841 11.1245 -13.8419 1.81255 -13.2026 15.1897 TIMING: 46061000 CPU: 71402.7, 0.00962686/step Wall: 71402.7, 0.00962686/step, 10.5334 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46061000 1856.7258 10489.9524 6887.2576 81.3897 -81384.3864 588.5454 0.0000 0.0000 24645.5241 -36834.9914 313.1985 -61480.5155 -36657.9582 309.5213 -278.1411 -245.9258 351307.4671 9.6963 10.3232 PRESSURE: 46061500 -550.726 -266.797 -208.671 -266.797 30.1494 -30.0971 -208.671 -30.0971 -133.478 GPRESSURE: 46061500 -406.519 -268.2 -235.173 -68.2778 -102.672 -106.553 -120.105 -12.7132 -146.198 PRESSAVG: 46061500 -34.36 -23.3367 60.3361 -23.3367 44.5151 -56.3743 60.3361 -56.3743 1.20585 GPRESSAVG: 46061500 -35.2081 -21.6123 61.5041 -25.2951 45.6071 -56.4699 60.674 -55.4613 2.02263 TIMING: 46061500 CPU: 71407.6, 0.00970201/step Wall: 71407.6, 0.00970201/step, 10.6143 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46061500 1922.8285 10590.0150 6863.0266 79.3403 -81510.0338 723.3531 0.0000 0.0000 24597.7198 -36733.7506 312.5910 -61331.4704 -36551.6381 312.4074 -218.0182 -218.4631 349769.2627 3.7870 4.1405 LDB: ============= START OF LOAD BALANCING ============== 71411.7 LDB: ============== END OF LOAD BALANCING =============== 71411.7 LDB: =============== DONE WITH MIGRATION ================ 71411.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71412.1 LDB: Largest compute 107 load 0.043515 is 13.2% of average load 0.330429 LDB: Average compute 0.012470 is 3.8% of average load 0.330429 LDB: TIME 71412.1 LOAD: AVG 0.330429 MAX 0.35318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71412.1 LOAD: AVG 0.330429 MAX 0.35318 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71412.1 LOAD: AVG 0.330429 MAX 0.349222 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71412.1 LDB: =============== DONE WITH MIGRATION ================ 71412.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46062000 685.08 330.445 92.4288 330.445 -83.7355 -360.018 92.4288 -360.018 -633.61 GPRESSURE: 46062000 706.175 244.519 -124.639 255.396 31.7595 -257.067 -14.5003 -289.283 -705.602 PRESSAVG: 46062000 -16.411 -24.6614 -56.0477 -24.6614 25.9289 -22.2698 -56.0477 -22.2698 -25.5432 GPRESSAVG: 46062000 -17.1802 -24.1166 -55.4343 -25.2683 25.6458 -21.7048 -57.4469 -24.7744 -24.6675 TIMING: 46062000 CPU: 71412.4, 0.00975863/step Wall: 71412.4, 0.00975863/step, 10.6749 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46062000 1913.8516 10592.9593 6881.3558 80.8241 -81039.2826 542.8406 0.0000 0.0000 24440.1454 -36587.3057 310.5885 -61027.4511 -36411.0213 312.0419 -10.7551 10.7776 350850.3401 -5.3418 -5.4007 PRESSURE: 46062500 -349.443 -85.2034 -4.01287 -85.2034 233.11 19.9731 -4.01287 19.9731 -463.294 GPRESSURE: 46062500 -277.419 -140.262 -11.7833 53.6981 141.191 45.5521 -70.5644 -19.2774 -354.199 PRESSAVG: 46062500 -23.4635 -51.854 -30.1422 -51.854 30.7568 -67.7624 -30.1422 -67.7624 -3.57547 GPRESSAVG: 46062500 -22.2368 -53.6175 -30.6941 -50.4248 30.51 -67.4472 -30.6995 -66.2545 -3.40185 TIMING: 46062500 CPU: 71417.3, 0.0097033/step Wall: 71417.3, 0.0097033/step, 10.613 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46062500 1842.0926 10465.9547 6828.0092 80.8051 -81183.7000 520.7614 0.0000 0.0000 24542.7718 -36903.3052 311.8927 -61446.0770 -36718.4791 311.9363 -193.2093 -163.4754 350908.0266 1.2393 1.6238 PRESSURE: 46063000 271.554 -90.0143 -248.326 -90.0143 83.233 -463.26 -248.326 -463.26 146.754 GPRESSURE: 46063000 248.189 -290.964 -154.419 -50.3375 66.2029 -429.908 -229.115 -422.621 252.39 PRESSAVG: 46063000 -103.09 -61.7655 18.6449 -61.7655 81.3654 -2.153 18.6449 -2.153 15.3667 GPRESSAVG: 46063000 -102.228 -60.2454 19.6497 -64.9951 81.3053 -1.96415 19.1419 -2.94665 13.9398 TIMING: 46063000 CPU: 71422.2, 0.00972112/step Wall: 71422.2, 0.00972112/step, 10.6311 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46063000 1894.7901 10523.8055 6840.3257 85.6032 -81424.6763 790.1951 0.0000 0.0000 24492.9171 -36797.0397 311.2592 -61289.9568 -36617.6897 311.3845 167.1806 188.9272 349709.4750 -2.1192 -2.3275 LDB: ============= START OF LOAD BALANCING ============== 71427.3 LDB: ============== END OF LOAD BALANCING =============== 71427.3 LDB: =============== DONE WITH MIGRATION ================ 71427.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71427.6 LDB: Largest compute 107 load 0.043000 is 13.0% of average load 0.330562 LDB: Average compute 0.012451 is 3.8% of average load 0.330562 LDB: TIME 71427.6 LOAD: AVG 0.330562 MAX 0.350998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71427.6 LOAD: AVG 0.330562 MAX 0.350998 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71427.6 LOAD: AVG 0.330562 MAX 0.349639 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71427.6 LDB: =============== DONE WITH MIGRATION ================ 71427.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46063500 -34.4056 -232.005 -102.233 -232.005 32.862 234.965 -102.233 234.965 167.449 GPRESSURE: 46063500 70.7487 -49.5929 -74.4545 -167.639 100.41 164.667 -15.7564 112.738 68.5629 PRESSAVG: 46063500 -42.7329 -53.2583 20.4829 -53.2583 94.0841 -19.6812 20.4829 -19.6812 2.02026 GPRESSAVG: 46063500 -42.8843 -50.3053 22.155 -52.0711 94.7959 -17.4735 19.1013 -21.3034 2.72336 TIMING: 46063500 CPU: 71427, 0.00972917/step Wall: 71427, 0.00972917/step, 10.6386 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46063500 1911.5343 10448.4350 6879.3879 97.5945 -81400.6893 622.1525 0.0000 0.0000 24395.1419 -37046.4431 310.0166 -61441.5850 -36873.4976 310.8638 55.3018 79.9070 349617.8697 17.7905 18.2117 PRESSURE: 46064000 -356.458 -59.8333 39.1557 -59.8333 703.864 -101.893 39.1557 -101.893 -185.558 GPRESSURE: 46064000 -299.026 -43.6412 38.5855 -117.268 739.255 -107.145 241.812 -128.506 -209.927 PRESSAVG: 46064000 7.62934 -58.8289 1.98714 -58.8289 8.49053 -97.7843 1.98714 -97.7843 -11.8998 GPRESSAVG: 46064000 9.21085 -61.692 1.73348 -57.4468 8.24815 -99.2531 0.304596 -97.301 -12.6314 TIMING: 46064000 CPU: 71431.8, 0.00965053/step Wall: 71431.8, 0.00965053/step, 10.5513 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46064000 1941.5254 10486.3924 6890.4766 83.3868 -81622.6783 763.8659 0.0000 0.0000 24436.9549 -37020.0762 310.5480 -61457.0311 -36841.8025 311.8116 53.9494 76.7672 351249.0088 1.4067 1.6092 PRESSURE: 46064500 -7.83176 43.8258 -129.644 43.8258 -388.28 -93.8112 -129.644 -93.8112 -68.189 GPRESSURE: 46064500 -128.925 62.997 -189.876 137.01 -212.192 88.4581 -155.005 -36.4679 -92.3014 PRESSAVG: 46064500 -56.7341 -18.629 -3.99004 -18.629 3.81194 -66.7635 -3.99004 -66.7635 -3.10051 GPRESSAVG: 46064500 -56.9707 -18.3423 -3.39031 -17.0063 4.45119 -66.2197 -1.02479 -65.4209 -4.39739 TIMING: 46064500 CPU: 71436.7, 0.00967586/step Wall: 71436.7, 0.00967586/step, 10.5776 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46064500 1924.8162 10545.7027 6876.8334 92.8987 -81291.2897 518.6094 0.0000 0.0000 24408.1957 -36924.2336 310.1825 -61332.4293 -36747.0220 311.5555 -154.7668 -144.4727 349824.5470 -18.6742 -18.9723 LDB: ============= START OF LOAD BALANCING ============== 71442.8 LDB: ============== END OF LOAD BALANCING =============== 71442.8 LDB: =============== DONE WITH MIGRATION ================ 71442.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71443.2 LDB: Largest compute 2504 load 0.048094 is 14.5% of average load 0.330559 LDB: Average compute 0.012468 is 3.8% of average load 0.330559 LDB: TIME 71443.2 LOAD: AVG 0.330559 MAX 0.357588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71443.2 LOAD: AVG 0.330559 MAX 0.357588 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71443.2 LOAD: AVG 0.330559 MAX 0.350149 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71443.2 LDB: =============== DONE WITH MIGRATION ================ 71443.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46065000 WRITING COORDINATES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46065000 306.875 22.4376 -241.405 22.4376 747.355 5.89093 -241.405 5.89093 -15.498 GPRESSURE: 46065000 293.043 76.3195 -44.2206 -163.712 755.392 -24.3589 -120.321 270.277 40.2899 PRESSAVG: 46065000 -35.6041 -67.0248 -16.7722 -67.0248 1.39488 -73.2186 -16.7722 -73.2186 9.56859 GPRESSAVG: 46065000 -36.3429 -67.4884 -16.9123 -66.8844 0.4334 -72.915 -17.2234 -76.0879 10.3051 TIMING: 46065000 CPU: 71441.6, 0.00987905/step Wall: 71441.6, 0.00987905/step, 10.7984 hours remaining, 3951.605469 MB of memory 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 1889.2159 10356.8004 6868.5645 89.9320 -81485.7780 710.7764 0.0000 0.0000 24501.2904 -37069.1983 311.3656 -61570.4888 -36891.8601 310.9556 346.2438 362.9082 350203.2393 -8.2136 -8.5348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46065000 PRESSURE: 46065500 -128.46 -551.012 -142.21 -551.012 -112.591 230.683 -142.21 230.683 492.712 GPRESSURE: 46065500 -46.7075 -689.883 -320.733 -340.449 3.9784 210.493 -76.3 175.219 360.117 PRESSAVG: 46065500 -79.6122 -9.80467 -36.7666 -9.80467 104.172 -49.8044 -36.7666 -49.8044 -10.7342 GPRESSAVG: 46065500 -79.5311 -8.79362 -36.7935 -8.79675 104.344 -50.4164 -36.9553 -49.5362 -9.46648 TIMING: 46065500 CPU: 71446.6, 0.009859/step Wall: 71446.6, 0.009859/step, 10.7751 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46065500 1909.9946 10477.4920 6862.8666 98.3812 -81829.2907 870.1138 0.0000 0.0000 24382.9671 -37227.4755 309.8619 -61610.4426 -37045.4208 310.2524 83.8870 105.7961 350222.1757 4.6084 5.1154 PRESSURE: 46066000 -294.969 176.85 172.34 176.85 120.383 -412.941 172.34 -412.941 -103.504 GPRESSURE: 46066000 -196.083 397.771 303.526 120.344 -31.9575 -333.811 307.915 -290.043 -26.7351 PRESSAVG: 46066000 -7.85783 -9.40651 1.52484 -9.40651 -0.90912 -24.3289 1.52484 -24.3289 7.33626 GPRESSAVG: 46066000 -7.56908 -9.44037 0.733812 -10.0685 0.10674 -23.653 2.97505 -26.2624 6.63816 TIMING: 46066000 CPU: 71451.4, 0.00974439/step Wall: 71451.4, 0.00974438/step, 10.6484 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46066000 1871.0107 10436.5576 6906.1552 101.8179 -81639.9620 541.2198 0.0000 0.0000 24465.4279 -37317.7729 310.9098 -61783.2008 -37137.4979 309.3040 -92.6966 -84.9252 350464.5971 -0.4769 -0.2747 PRESSURE: 46066500 226.469 150.802 -168.375 150.802 -198.748 -129.57 -168.375 -129.57 40.2042 GPRESSURE: 46066500 110.571 143.96 -147.652 119.511 -80.4389 -191.131 -91.2911 -99.8998 123.523 PRESSAVG: 46066500 -43.8782 -52.0953 29.9235 -52.0953 33.5909 -72.9579 29.9235 -72.9579 15.1397 GPRESSAVG: 46066500 -45.681 -52.7851 33.5217 -52.1452 32.6626 -71.613 28.2482 -73.5962 16.5313 TIMING: 46066500 CPU: 71456.3, 0.00968241/step Wall: 71456.3, 0.00968241/step, 10.5794 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46066500 1941.1958 10228.2943 6854.1729 94.0818 -81582.5478 670.5242 0.0000 0.0000 24421.0926 -37373.1863 310.3464 -61794.2789 -37198.9223 309.0427 22.6418 51.2186 349610.3750 1.6174 1.1710 LDB: ============= START OF LOAD BALANCING ============== 71458.5 LDB: ============== END OF LOAD BALANCING =============== 71458.5 LDB: =============== DONE WITH MIGRATION ================ 71458.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71458.8 LDB: Largest compute 2504 load 0.043617 is 13.3% of average load 0.328940 LDB: Average compute 0.012448 is 3.8% of average load 0.328940 LDB: TIME 71458.8 LOAD: AVG 0.32894 MAX 0.357044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71458.9 LOAD: AVG 0.32894 MAX 0.357044 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71458.9 LOAD: AVG 0.32894 MAX 0.348214 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71458.9 LDB: =============== DONE WITH MIGRATION ================ 71458.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46067000 -373.269 166.708 -13.5206 166.708 -105.4 16.8328 -13.5206 16.8328 -924.481 GPRESSURE: 46067000 -345.641 284.772 48.2431 27.9892 -117.933 88.9992 -15.1466 -49.8062 -872.931 PRESSAVG: 46067000 -11.3185 -51.0111 33.619 -51.0111 22.9933 -32.0895 33.619 -32.0895 8.27392 GPRESSAVG: 46067000 -9.89021 -51.122 31.3108 -51.3999 21.9599 -31.0452 34.1639 -33.1411 7.81765 TIMING: 46067000 CPU: 71461.1, 0.00966704/step Wall: 71461.1, 0.00966704/step, 10.5612 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46067000 1913.8336 10373.0248 6895.4170 91.9492 -81426.8816 583.4261 0.0000 0.0000 24359.7092 -37209.5218 309.5664 -61569.2310 -37023.2790 309.3592 -467.7167 -445.5018 351832.8793 6.6496 6.6291 PRESSURE: 46067500 -45.2222 226.162 -537.915 226.162 -247.96 331.74 -537.915 331.74 -408.663 GPRESSURE: 46067500 26.5924 343.625 -438.993 246.459 -215.438 206.612 -513.56 40.8759 -475.594 PRESSAVG: 46067500 48.6189 -47.5807 12.2897 -47.5807 0.826885 30.9511 12.2897 30.9511 -17.9707 GPRESSAVG: 46067500 49.4069 -45.8008 13.854 -48.1044 0.73208 29.6592 11.934 28.7854 -17.2521 TIMING: 46067500 CPU: 71466, 0.0097191/step Wall: 71466, 0.0097191/step, 10.6168 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46067500 1869.5348 10424.1904 6867.9676 83.6570 -81137.2099 418.2327 0.0000 0.0000 24396.7779 -37076.8495 310.0374 -61473.6274 -36896.7195 310.4925 -233.9483 -221.4800 351013.3494 10.4917 10.9623 PRESSURE: 46068000 -719.654 114.045 -174.429 114.045 4.02903 244.869 -174.429 244.869 57.4141 GPRESSURE: 46068000 -598.747 -59.6764 -134.993 231.302 103.35 157.42 -40.2931 103.127 -34.1428 PRESSAVG: 46068000 -57.8227 -50.5321 2.22545 -50.5321 22.8732 -41.7319 2.22545 -41.7319 -21.1541 GPRESSAVG: 46068000 -56.9676 -50.2229 1.63194 -50.0152 23.7768 -41.4819 0.751544 -40.0402 -20.458 TIMING: 46068000 CPU: 71470.8, 0.0097542/step Wall: 71470.8, 0.0097542/step, 10.6538 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46068000 1913.0545 10355.1348 6897.6211 104.0512 -81280.0078 552.1065 0.0000 0.0000 24499.5630 -36958.4767 311.3436 -61458.0397 -36767.6869 310.3813 -219.4036 -176.5130 351292.8732 -18.7012 -17.8829 LDB: ============= START OF LOAD BALANCING ============== 71474 LDB: ============== END OF LOAD BALANCING =============== 71474 LDB: =============== DONE WITH MIGRATION ================ 71474 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71474.4 LDB: Largest compute 132 load 0.042999 is 13.1% of average load 0.328083 LDB: Average compute 0.012390 is 3.8% of average load 0.328083 LDB: TIME 71474.4 LOAD: AVG 0.328083 MAX 0.364703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71474.4 LOAD: AVG 0.328083 MAX 0.364703 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71474.4 LOAD: AVG 0.328083 MAX 0.347504 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71474.4 LDB: =============== DONE WITH MIGRATION ================ 71474.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46068500 216.48 33.2423 -5.74608 33.2423 199.102 -349.128 -5.74608 -349.128 276.559 GPRESSURE: 46068500 258.631 224.818 20.9831 -2.87882 291.554 -322.213 -43.8301 -85.6902 242.954 PRESSAVG: 46068500 -88.0346 -43.5504 5.39775 -43.5504 29.1829 5.0627 5.39775 5.0627 -1.52598 GPRESSAVG: 46068500 -88.1596 -42.0277 3.36557 -43.6855 28.3146 6.21561 5.01157 6.15312 -0.204109 TIMING: 46068500 CPU: 71475.7, 0.00982371/step Wall: 71475.7, 0.00982371/step, 10.7283 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46068500 1918.2301 10378.5122 6870.9971 84.7198 -81402.5331 844.2643 0.0000 0.0000 24573.5756 -36732.2340 312.2842 -61305.8096 -36552.7712 311.2713 230.7140 264.3797 352386.3717 -20.1259 -20.0164 PRESSURE: 46069000 -30.4456 178.336 102.091 178.336 105.901 -186.893 102.091 -186.893 -437.47 GPRESSURE: 46069000 37.8077 187.924 266.888 66.7223 138.539 -198.375 67.9602 -235.756 -456.796 PRESSAVG: 46069000 -56.7088 -17.5083 34.7762 -17.5083 80.5045 39.5847 34.7762 39.5847 34.847 GPRESSAVG: 46069000 -57.5949 -17.8012 37.1868 -17.5114 82.0599 39.4745 36.1051 38.2029 34.5694 TIMING: 46069000 CPU: 71480.6, 0.00970691/step Wall: 71480.6, 0.00970691/step, 10.5994 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46069000 1898.5311 10544.4816 6836.1721 83.7109 -81617.4840 668.2646 0.0000 0.0000 24492.6051 -37093.7188 311.2552 -61586.3238 -36919.7017 311.8754 -120.6716 -93.4830 351280.6415 19.5476 19.6781 PRESSURE: 46069500 -173.977 -298.075 237.025 -298.075 9.60181 259.774 237.025 259.774 106.458 GPRESSURE: 46069500 -178.889 -35.9478 280.802 -4.36659 121.292 192.987 197.164 260.002 58.7331 PRESSAVG: 46069500 0.743405 -44.934 17.4591 -44.934 34.0534 -29.1647 17.4591 -29.1647 8.3862 GPRESSAVG: 46069500 0.22023 -42.561 18.438 -44.9845 31.2612 -30.9833 17.8011 -26.8898 8.62666 TIMING: 46069500 CPU: 71485.4, 0.0096927/step Wall: 71485.4, 0.0096927/step, 10.5825 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46069500 1907.5990 10448.1292 6897.8902 101.0394 -81541.7606 674.5486 0.0000 0.0000 24323.0416 -37189.5125 309.1004 -61512.5541 -37017.4825 310.5427 -19.3058 0.3787 350157.4351 14.3943 13.3694 LDB: ============= START OF LOAD BALANCING ============== 71489.5 LDB: ============== END OF LOAD BALANCING =============== 71489.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71489.6 LDB: ============= START OF LOAD BALANCING ============== 71489.9 LDB: Largest compute 2504 load 0.045805 is 14.0% of average load 0.327680 LDB: Average compute 0.012403 is 3.8% of average load 0.327680 LDB: TIME 71489.9 LOAD: AVG 0.32768 MAX 0.352727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71489.9 LOAD: AVG 0.32768 MAX 0.352727 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71489.9 LOAD: AVG 0.32768 MAX 0.346587 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71489.9 LDB: =============== DONE WITH MIGRATION ================ 71489.9 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 105.654 284.495 -57.9533 284.495 -270.015 -41.2821 -57.9533 -41.2821 -194.393 GPRESSURE: 46070000 128.338 224.612 -111.376 180.09 -308.733 -43.4146 -22.8298 -68.938 -152.39 PRESSAVG: 46070000 6.38386 -15.6137 -3.40731 -15.6137 -24.9823 31.2728 -3.40731 31.2728 3.04515 GPRESSAVG: 46070000 7.11689 -15.5872 -5.53849 -16.4138 -24.4919 32.4108 -3.88718 29.5179 1.79546 TIMING: 46070000 CPU: 71490.3, 0.00967465/step Wall: 71490.3, 0.00967465/step, 10.5615 hours remaining, 3951.605469 MB of memory 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 1930.5629 10376.3912 6877.0917 91.6900 -81449.2085 579.3939 0.0000 0.0000 24321.8179 -37272.2609 309.0848 -61594.0788 -37096.0405 309.7352 -119.5848 -110.9283 349999.8947 -5.1844 -5.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46070000 PRESSURE: 46070500 14.6009 88.7485 -61.5944 88.7485 -185.808 -189.572 -61.5944 -189.572 385.579 GPRESSURE: 46070500 10.2557 27.1358 -111.483 78.7632 -156.038 -140.872 -87.3274 -82.7415 404.721 PRESSAVG: 46070500 11.1682 -4.59399 4.38009 -4.59399 -3.18655 52.5772 4.38009 52.5772 -4.50156 GPRESSAVG: 46070500 10.4662 -6.16609 3.35891 -4.31906 -3.94981 51.386 4.24811 51.1276 -2.84128 TIMING: 46070500 CPU: 71495.1, 0.0096922/step Wall: 71495.1, 0.0096922/step, 10.5793 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46070500 1902.4979 10440.0138 6848.3952 97.2633 -81593.9408 567.6407 0.0000 0.0000 24475.4258 -37262.7041 311.0369 -61738.1299 -37088.6945 309.7441 71.4573 86.3128 350133.2255 1.1600 1.2250 PRESSURE: 46071000 -135.988 -93.1459 217.245 -93.1459 -368.875 -157.326 217.245 -157.326 -261.542 GPRESSURE: 46071000 -24.4332 -188.347 36.1344 -30.8903 -340.002 -348.399 46.1629 -171.157 -352.682 PRESSAVG: 46071000 40.0251 -10.9108 -1.55418 -10.9108 -21.5931 -21.0665 -1.55418 -21.0665 -16.3715 GPRESSAVG: 46071000 39.7504 -11.3504 -1.07042 -11.8849 -19.9361 -22.9703 -1.40515 -20.4978 -16.3382 TIMING: 46071000 CPU: 71499.9, 0.00959437/step Wall: 71499.9, 0.00959438/step, 10.4712 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46071000 1948.9712 10536.5259 6846.0121 85.0821 -81277.7609 534.2727 0.0000 0.0000 24449.2000 -36877.6969 310.7036 -61326.8970 -36693.2196 310.5367 -255.4684 -239.0390 351360.6002 0.6868 1.1587 LDB: ============= START OF LOAD BALANCING ============== 71505 LDB: ============== END OF LOAD BALANCING =============== 71505 LDB: =============== DONE WITH MIGRATION ================ 71505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71505.4 LDB: Largest compute 107 load 0.043824 is 13.2% of average load 0.331664 LDB: Average compute 0.012446 is 3.8% of average load 0.331664 LDB: TIME 71505.4 LOAD: AVG 0.331664 MAX 0.360096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71505.4 LOAD: AVG 0.331664 MAX 0.360096 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71505.4 LOAD: AVG 0.331664 MAX 0.351007 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71505.4 LDB: =============== DONE WITH MIGRATION ================ 71505.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46071500 -479.538 161.705 159.53 161.705 196.391 -92.8699 159.53 -92.8699 24.8764 GPRESSURE: 46071500 -445.68 182.262 281.658 199.258 34.8165 37.4319 161.773 -42.5144 182.465 PRESSAVG: 46071500 -46.0275 72.1459 64.6351 72.1459 48.5585 -29.1712 64.6351 -29.1712 -6.6332 GPRESSAVG: 46071500 -45.4344 69.7187 63.8489 74.3903 48.2874 -28.7505 62.6247 -25.4669 -4.91796 TIMING: 46071500 CPU: 71504.8, 0.00966821/step Wall: 71504.8, 0.0096682/step, 10.5504 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46071500 1870.9688 10570.3276 6900.8839 88.8512 -81658.9289 715.2759 0.0000 0.0000 24220.5472 -37292.0743 307.7979 -61512.6215 -37120.4476 310.4070 -86.0901 -76.1328 350032.3766 -1.3674 -0.6883 PRESSURE: 46072000 117.256 44.5282 19.5294 44.5282 245.012 101.22 19.5294 101.22 -259.271 GPRESSURE: 46072000 137.799 -22.1346 20.021 -57.8644 322.325 233.017 105.316 -7.00715 -287.015 PRESSAVG: 46072000 48.9351 -14.4635 17.87 -14.4635 54.5322 -21.3961 17.87 -21.3961 20.0619 GPRESSAVG: 46072000 49.938 -12.0278 18.3495 -13.8024 53.7465 -20.2854 17.526 -22.5177 17.9593 TIMING: 46072000 CPU: 71509.6, 0.0096277/step Wall: 71509.6, 0.0096277/step, 10.5049 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46072000 1941.7336 10362.0768 6895.1232 96.2984 -81772.5751 792.0530 0.0000 0.0000 24318.6044 -37366.6858 309.0440 -61685.2902 -37187.3570 309.8588 34.3321 57.7031 349534.4589 41.1764 40.5479 PRESSURE: 46072500 -288.073 158.065 276.089 158.065 10.0104 -77.2695 276.089 -77.2695 292.841 GPRESSURE: 46072500 -218.161 0.592001 336.401 279.409 -115.876 -146.43 310.99 -61.5695 487.298 PRESSAVG: 46072500 -21.2823 -35.8884 -0.879208 -35.8884 26.3882 -59.7706 -0.879208 -59.7706 -3.53648 GPRESSAVG: 46072500 -22.6624 -37.1335 -1.87084 -36.3977 25.792 -62.4788 -1.12976 -58.1391 -2.20251 TIMING: 46072500 CPU: 71514.4, 0.00962558/step Wall: 71514.4, 0.00962558/step, 10.5012 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46072500 1879.7564 10471.0927 6856.9854 98.8983 -81790.2992 839.5770 0.0000 0.0000 24470.8714 -37173.1180 310.9790 -61643.9894 -36993.3787 309.1964 4.9259 51.0870 350057.0259 0.5231 0.3090 LDB: ============= START OF LOAD BALANCING ============== 71520.4 LDB: ============== END OF LOAD BALANCING =============== 71520.4 LDB: =============== DONE WITH MIGRATION ================ 71520.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71520.8 LDB: Largest compute 2504 load 0.043458 is 13.1% of average load 0.330767 LDB: Average compute 0.012475 is 3.8% of average load 0.330767 LDB: TIME 71520.8 LOAD: AVG 0.330767 MAX 0.356565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71520.8 LOAD: AVG 0.330767 MAX 0.356565 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71520.8 LOAD: AVG 0.330767 MAX 0.350285 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71520.8 LDB: =============== DONE WITH MIGRATION ================ 71520.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46073000 78.5159 144.469 108.672 144.469 33.2816 140.529 108.672 140.529 -174.041 GPRESSURE: 46073000 184.23 203.357 -42.6672 272.619 39.4313 115.613 165.441 94.4854 -211.386 PRESSAVG: 46073000 -5.04172 -43.4831 -64.0954 -43.4831 28.9653 -26.6624 -64.0954 -26.6624 17.0167 GPRESSAVG: 46073000 -5.08268 -42.4413 -65.8579 -43.635 30.0737 -27.3246 -65.1347 -25.985 19.0732 TIMING: 46073000 CPU: 71519.2, 0.00967805/step Wall: 71519.2, 0.00967806/step, 10.5571 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46073000 1962.8953 10508.3391 6857.7172 93.9370 -81414.4518 565.1705 0.0000 0.0000 24504.1540 -36922.2386 311.4020 -61426.3926 -36743.7856 311.0707 -20.7477 4.0917 349201.1249 13.6467 14.6881 PRESSURE: 46073500 -334.345 70.7063 228.989 70.7063 291.627 -25.7784 228.989 -25.7784 258.79 GPRESSURE: 46073500 -432.872 135.741 232.714 112.229 384.286 -35.0087 290.953 23.96 332.739 PRESSAVG: 46073500 -71.4282 -17.3075 -24.2215 -17.3075 77.284 -8.78125 -24.2215 -8.78125 3.40045 GPRESSAVG: 46073500 -72.7342 -18.2609 -24.5504 -17.402 78.3945 -6.84749 -24.9728 -9.37717 2.53533 TIMING: 46073500 CPU: 71524, 0.0095853/step Wall: 71524, 0.0095853/step, 10.4546 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46073500 1931.7501 10583.2389 6861.2615 80.5838 -81510.8287 774.2407 0.0000 0.0000 24537.8597 -36741.8941 311.8303 -61279.7537 -36572.1290 311.3631 72.0239 94.7176 352031.2596 3.0854 2.7319 PRESSURE: 46074000 393.024 -199.071 -57.3668 -199.071 -405.082 -186.909 -57.3668 -186.909 81.1383 GPRESSURE: 46074000 327.457 -200.959 88.2825 -118.076 -241.873 -201.425 28.964 -104.373 69.6257 PRESSAVG: 46074000 -39.9744 -54.6659 -6.34688 -54.6659 66.8858 -30.8726 -6.34688 -30.8726 17.3551 GPRESSAVG: 46074000 -40.6171 -54.4976 -7.19351 -54.0663 66.3412 -30.7936 -7.42995 -30.5949 16.6659 TIMING: 46074000 CPU: 71528.9, 0.00968928/step Wall: 71528.9, 0.00968928/step, 10.5667 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46074000 1946.2826 10564.4903 6826.0585 92.5963 -81402.6227 634.8949 0.0000 0.0000 24425.1139 -36913.1862 310.3975 -61338.3001 -36738.9488 311.4050 23.0271 51.7368 350485.4027 14.7555 14.1300 PRESSURE: 46074500 -614.571 135.87 80.387 135.87 -81.569 -34.7886 80.387 -34.7886 -153.671 GPRESSURE: 46074500 -696.785 -11.8491 4.454 249.857 -96.5131 -96.638 -177.471 -159.051 -61.3642 PRESSAVG: 46074500 4.91853 -57.0342 -0.505134 -57.0342 19.1029 -37.6406 -0.505134 -37.6406 -13.4227 GPRESSAVG: 46074500 6.2575 -59.6983 -0.287749 -55.95 20.0812 -37.9056 0.746191 -38.6426 -15.4419 TIMING: 46074500 CPU: 71533.7, 0.00968797/step Wall: 71533.7, 0.00968797/step, 10.5639 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46074500 1916.5272 10389.2302 6824.0548 82.6389 -81508.5836 527.5028 0.0000 0.0000 24443.0270 -37325.6026 310.6252 -61768.6297 -37148.2244 310.1601 -283.2705 -284.8874 350303.9902 3.5329 3.6323 LDB: ============= START OF LOAD BALANCING ============== 71535.9 LDB: ============== END OF LOAD BALANCING =============== 71535.9 LDB: =============== DONE WITH MIGRATION ================ 71535.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71536.3 LDB: Largest compute 2504 load 0.048278 is 14.6% of average load 0.330225 LDB: Average compute 0.012444 is 3.8% of average load 0.330225 LDB: TIME 71536.3 LOAD: AVG 0.330225 MAX 0.353199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71536.3 LOAD: AVG 0.330225 MAX 0.353199 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71536.3 LOAD: AVG 0.330225 MAX 0.349486 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71536.3 LDB: =============== DONE WITH MIGRATION ================ 71536.3 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 200.365 93.1151 147.856 93.1151 -44.9989 308.737 147.856 308.737 -280.881 GPRESSURE: 46075000 64.3863 144.549 115.576 225.74 -6.73441 222.36 88.9787 251.024 -81.8809 PRESSAVG: 46075000 -87.9651 -1.58124 25.9997 -1.58124 16.4574 0.881498 25.9997 0.881498 -51.1096 GPRESSAVG: 46075000 -88.4916 0.703037 23.9333 -2.59881 15.2918 1.71986 26.7001 3.86474 -51.154 TIMING: 46075000 CPU: 71538.5, 0.0096583/step Wall: 71538.5, 0.0096583/step, 10.5302 hours remaining, 3951.605469 MB of memory 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 1875.5876 10384.3716 6827.1185 100.5440 -81383.5765 687.0012 0.0000 0.0000 24603.2540 -36905.6995 312.6614 -61508.9535 -36732.8035 309.7105 -41.8383 -8.0763 351216.6891 -40.8724 -41.4513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46075000 PRESSURE: 46075500 -63.4276 -370.507 -126.656 -370.507 -121.749 408.429 -126.656 408.429 -314.367 GPRESSURE: 46075500 -161.288 -256.839 -223.946 -306.819 -27.1585 344.222 -68.18 121.507 -206.893 PRESSAVG: 46075500 -86.9735 -43.7094 -27.6763 -43.7094 92.6181 42.9757 -27.6763 42.9757 1.80305 GPRESSAVG: 46075500 -87.477 -46.984 -28.6397 -43.981 92.3877 42.0422 -26.2141 41.8161 2.48223 TIMING: 46075500 CPU: 71543.3, 0.00958188/step Wall: 71543.3, 0.00958188/step, 10.4456 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46075500 1888.5369 10402.0493 6903.2667 89.4165 -81622.9602 725.4983 0.0000 0.0000 24513.9038 -37100.2888 311.5259 -61614.1926 -36926.5262 310.5224 -166.5145 -131.7798 349677.0155 2.4826 2.4643 PRESSURE: 46076000 30.9986 61.0507 28.0307 61.0507 17.8975 104.253 28.0307 104.253 162.566 GPRESSURE: 46076000 7.87039 86.0653 118.417 67.5561 52.1847 91.815 83.9745 -85.052 148.34 PRESSAVG: 46076000 -12.0956 -56.5036 59.1862 -56.5036 -6.22445 -47.9113 59.1862 -47.9113 -23.7552 GPRESSAVG: 46076000 -9.26745 -53.546 61.6812 -57.8879 -5.25337 -46.0082 59.0023 -48.5872 -22.7885 TIMING: 46076000 CPU: 71548.1, 0.00962677/step Wall: 71548.1, 0.00962677/step, 10.4932 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46076000 1926.6432 10454.5199 6910.2358 98.1423 -81608.0254 721.5082 0.0000 0.0000 24613.0608 -36883.9152 312.7860 -61496.9761 -36715.9756 310.6692 70.4875 69.4651 350221.6933 -14.0251 -12.4364 LDB: ============= START OF LOAD BALANCING ============== 71551.3 LDB: ============== END OF LOAD BALANCING =============== 71551.3 LDB: =============== DONE WITH MIGRATION ================ 71551.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71551.7 LDB: Largest compute 2503 load 0.044761 is 13.5% of average load 0.331839 LDB: Average compute 0.012458 is 3.8% of average load 0.331839 LDB: TIME 71551.7 LOAD: AVG 0.331839 MAX 0.365044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71551.7 LOAD: AVG 0.331839 MAX 0.365044 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71551.7 LOAD: AVG 0.331839 MAX 0.351378 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71551.7 LDB: =============== DONE WITH MIGRATION ================ 71551.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46076500 -203.003 -63.6013 97.6353 -63.6013 -203.182 -146.794 97.6353 -146.794 -116.355 GPRESSURE: 46076500 -238.432 -18.7261 186.323 -208.766 -169.84 -127.402 85.0697 -63.826 -67.3856 PRESSAVG: 46076500 39.4918 -8.21723 51.1042 -8.21723 11.6142 0.696706 51.1042 0.696706 -14.2089 GPRESSAVG: 46076500 39.5665 -7.85864 52.6128 -6.55708 14.2955 0.0789921 53.1273 -1.47097 -13.6233 TIMING: 46076500 CPU: 71553, 0.00971265/step Wall: 71553, 0.00971265/step, 10.5854 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46076500 1884.4185 10575.2170 6921.7259 107.9441 -81505.7076 734.5544 0.0000 0.0000 24270.2131 -37011.6347 308.4290 -61281.8478 -36837.7869 310.5458 -174.1799 -158.5528 350650.1220 12.2990 13.4129 PRESSURE: 46077000 -234.864 290.988 -219.07 290.988 414.529 -210.43 -219.07 -210.43 -216.376 GPRESSURE: 46077000 -181.504 353.792 -319.085 118.228 454.149 -110.697 -212.412 -196.45 -197.834 PRESSAVG: 46077000 32.1764 59.3168 32.6617 59.3168 21.7881 22.3645 32.6617 22.3645 3.32174 GPRESSAVG: 46077000 32.1397 59.6415 32.1202 60.6213 21.9562 22.1833 32.2406 22.7781 2.13516 TIMING: 46077000 CPU: 71557.9, 0.00976758/step Wall: 71557.9, 0.00976758/step, 10.6439 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46077000 1871.5442 10544.5330 6881.6992 89.1462 -81302.8671 508.1139 0.0000 0.0000 24481.1445 -36926.6861 311.1096 -61407.8306 -36741.1444 310.7299 -12.2370 24.9373 349571.1535 19.0954 18.7437 PRESSURE: 46077500 265.179 321.425 -32.4685 321.425 -697.34 -137.165 -32.4685 -137.165 -545.877 GPRESSURE: 46077500 144.004 313.482 -87.4311 163.82 -479.02 -144.097 131.632 -203.082 -585.708 PRESSAVG: 46077500 -73.2746 -4.05069 -14.3699 -4.05069 88.242 -4.51803 -14.3699 -4.51803 29.4758 GPRESSAVG: 46077500 -72.7413 -5.2237 -13.1841 -5.17658 87.37 -4.16474 -12.9983 -6.25758 28.0131 TIMING: 46077500 CPU: 71562.8, 0.00989721/step Wall: 71562.8, 0.00989721/step, 10.7838 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46077500 1902.1221 10665.8340 6909.7513 87.2238 -81136.2196 309.1087 0.0000 0.0000 24304.1300 -36958.0497 308.8600 -61262.1797 -36777.2289 311.5505 -326.0127 -306.9082 350732.5775 14.8144 14.2139 LDB: ============= START OF LOAD BALANCING ============== 71567 LDB: ============== END OF LOAD BALANCING =============== 71567 LDB: =============== DONE WITH MIGRATION ================ 71567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71567.4 LDB: Largest compute 2503 load 0.045041 is 13.6% of average load 0.330214 LDB: Average compute 0.012439 is 3.8% of average load 0.330214 LDB: TIME 71567.4 LOAD: AVG 0.330214 MAX 0.361815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71567.4 LOAD: AVG 0.330214 MAX 0.361815 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71567.4 LOAD: AVG 0.330214 MAX 0.349828 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71567.4 LDB: =============== DONE WITH MIGRATION ================ 71567.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46078000 -269.197 -328.319 -277.114 -328.319 -209.42 -18.4741 -277.114 -18.4741 61.0303 GPRESSURE: 46078000 -305.801 -109.502 -282.945 -300.777 -184.626 -29.5155 -191.943 -89.5023 128.66 PRESSAVG: 46078000 -64.4106 7.38673 -47.4855 7.38673 101.115 9.6466 -47.4855 9.6466 6.92719 GPRESSAVG: 46078000 -65.358 6.45753 -46.1918 6.0048 102.665 8.76897 -49.4842 11.0815 7.45135 TIMING: 46078000 CPU: 71567.7, 0.00980009/step Wall: 71567.7, 0.00980009/step, 10.6767 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46078000 1901.0053 10368.8581 6894.9477 94.4436 -81533.3361 662.3654 0.0000 0.0000 24565.3728 -37046.3433 312.1800 -61611.7161 -36865.6796 311.4150 -139.1955 -120.5892 351003.1385 14.5437 14.9194 PRESSURE: 46078500 55.9049 -53.7635 299.913 -53.7635 -257.848 61.3772 299.913 61.3772 245.617 GPRESSURE: 46078500 62.3315 -114.248 413.787 -195.891 -223.75 -13.5559 -13.9502 211.809 343.992 PRESSAVG: 46078500 -98.2011 8.24831 11.882 8.24831 48.2244 -40.7889 11.882 -40.7889 -9.07911 GPRESSAVG: 46078500 -96.9549 9.96376 12.0027 8.05583 49.6977 -40.1312 9.35646 -39.0329 -9.82616 TIMING: 46078500 CPU: 71572.6, 0.00981843/step Wall: 71572.6, 0.00981843/step, 10.6953 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46078500 1923.4429 10509.1138 6938.6365 83.0908 -81474.6435 618.1719 0.0000 0.0000 24458.5097 -36943.6779 310.8219 -61402.1876 -36755.9800 310.3231 14.5578 60.8579 349755.0731 -19.6853 -19.0278 PRESSURE: 46079000 415.337 -8.74774 28.0786 -8.74774 728.623 76.3348 28.0786 76.3348 512.715 GPRESSURE: 46079000 496.946 -77.8181 37.2529 184.703 660.687 73.1896 -9.63272 -68.5384 512 PRESSAVG: 46079000 -45.2404 -28.2084 -12.2923 -28.2084 -23.274 24.2701 -12.2923 24.2701 -21.4446 GPRESSAVG: 46079000 -43.1458 -31.532 -11.8941 -26.1289 -24.2808 23.5407 -10.5854 23.845 -20.5826 TIMING: 46079000 CPU: 71577.6, 0.00982666/step Wall: 71577.6, 0.00982666/step, 10.7029 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46079000 1853.0630 10462.8657 6884.9719 79.8203 -81404.3536 779.5417 0.0000 0.0000 24574.6110 -36769.4801 312.2974 -61344.0910 -36588.7034 310.7066 552.2248 556.5444 350188.1423 -29.9863 -29.3364 LDB: ============= START OF LOAD BALANCING ============== 71582.7 LDB: ============== END OF LOAD BALANCING =============== 71582.7 LDB: =============== DONE WITH MIGRATION ================ 71582.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71583.1 LDB: Largest compute 132 load 0.042638 is 12.9% of average load 0.330676 LDB: Average compute 0.012482 is 3.8% of average load 0.330676 LDB: TIME 71583.1 LOAD: AVG 0.330676 MAX 0.357368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71583.1 LOAD: AVG 0.330676 MAX 0.357368 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71583.1 LOAD: AVG 0.330676 MAX 0.350333 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71583.1 LDB: =============== DONE WITH MIGRATION ================ 71583.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46079500 -907.28 58.1979 59.2933 58.1979 254.535 13.1935 59.2933 13.1935 -5.76273 GPRESSURE: 46079500 -656.263 383.165 82.0257 -50.7532 123.965 129.597 117.462 -138.629 -60.2399 PRESSAVG: 46079500 7.00813 -23.0407 40.6428 -23.0407 48.7572 51.2756 40.6428 51.2756 -5.45337 GPRESSAVG: 46079500 7.1535 -21.7352 41.0123 -24.0838 47.2662 50.7064 42.0702 51.447 -5.92672 TIMING: 46079500 CPU: 71582.5, 0.00981033/step Wall: 71582.5, 0.00981033/step, 10.6837 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46079500 1882.8722 10376.8849 6925.2275 92.1046 -81112.0744 468.0353 0.0000 0.0000 24343.0847 -37023.8653 309.3551 -61366.9500 -36853.5524 310.7131 -219.5024 -197.5125 351402.8550 16.7706 16.1643 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 -70.4768 124.764 321.326 124.764 -498.955 -5.82205 321.326 -5.82205 185.224 GPRESSURE: 46080000 -59.6772 137.383 204.309 146.773 -390.791 50.7589 281.287 -24.85 172.453 PRESSAVG: 46080000 -87.021 -49.2071 -7.87983 -49.2071 88.7959 49.7603 -7.87983 49.7603 5.25942 GPRESSAVG: 46080000 -86.9431 -53.4998 -5.56133 -49.8874 88.0068 50.724 -11.7257 48.6594 4.93101 TIMING: 46080000 CPU: 71587.4, 0.00979861/step Wall: 71587.4, 0.00979861/step, 10.6696 hours remaining, 3951.605469 MB of memory 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 1919.6348 10522.1094 6918.3543 80.3334 -81352.0472 656.1919 0.0000 0.0000 24232.0892 -37023.3341 307.9445 -61255.4234 -36843.4722 310.3323 -128.0694 -92.6717 351652.8595 2.3448 1.9982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46080000 PRESSURE: 46080500 -606.099 -146.299 103.725 -146.299 131.76 -133.669 103.725 -133.669 -7.53057 GPRESSURE: 46080500 -392.52 -69.561 86.2574 -100.909 40.3454 -152.111 290.204 -122.274 -63.2771 PRESSAVG: 46080500 35.5159 -26.3038 -25.9214 -26.3038 -23.102 12.1167 -25.9214 12.1167 -7.43995 GPRESSAVG: 46080500 35.8827 -24.6982 -28.2394 -27.4007 -23.0417 12.3285 -24.1917 10.5507 -7.21224 TIMING: 46080500 CPU: 71592.2, 0.00970266/step Wall: 71592.2, 0.00970266/step, 10.5638 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46080500 1945.5068 10464.8787 6850.5949 81.1301 -81406.1936 457.1118 0.0000 0.0000 24337.3575 -37269.6138 309.2823 -61606.9713 -37100.6223 310.0738 -160.6232 -138.4837 349685.7744 1.6580 1.8763 LDB: ============= START OF LOAD BALANCING ============== 71598.3 LDB: ============== END OF LOAD BALANCING =============== 71598.3 LDB: =============== DONE WITH MIGRATION ================ 71598.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71598.7 LDB: Largest compute 132 load 0.044464 is 13.5% of average load 0.330259 LDB: Average compute 0.012482 is 3.8% of average load 0.330259 LDB: TIME 71598.7 LOAD: AVG 0.330259 MAX 0.356655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71598.7 LOAD: AVG 0.330259 MAX 0.356655 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71598.7 LOAD: AVG 0.330259 MAX 0.349432 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71598.7 LDB: =============== DONE WITH MIGRATION ================ 71598.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46081000 61.4214 330.243 211.44 330.243 -372.374 -133.223 211.44 -133.223 123.915 GPRESSURE: 46081000 -16.0969 399.827 160.23 321.398 -352.202 -143.585 129.121 67.7085 259.294 PRESSAVG: 46081000 4.68255 -10.9325 -1.41298 -10.9325 3.37083 -56.8247 -1.41298 -56.8247 14.8161 GPRESSAVG: 46081000 6.71861 -7.98497 -1.67751 -13.0511 2.72195 -57.1703 -4.6932 -53.2696 14.0353 TIMING: 46081000 CPU: 71597.1, 0.00974153/step Wall: 71597.1, 0.00974153/step, 10.6047 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46081000 1861.9373 10447.1578 6877.6301 91.6153 -81561.6822 654.8836 0.0000 0.0000 24423.1924 -37205.2658 310.3731 -61628.4582 -37020.9616 310.0609 -62.3459 -36.3348 349836.4454 7.6232 7.8253 PRESSURE: 46081500 108.118 -96.4883 -20.8249 -96.4883 33.0453 0.121342 -20.8249 0.121342 95.9365 GPRESSURE: 46081500 127.13 -147.388 119.37 54.1211 -0.329662 -65.9516 9.32529 56.0221 203.966 PRESSAVG: 46081500 34.3538 22.3045 18.3676 22.3045 -84.1242 -43.1087 18.3676 -43.1087 31.2878 GPRESSAVG: 46081500 35.2978 19.4063 19.3078 22.4372 -83.7449 -41.6019 17.6261 -45.8385 29.9084 TIMING: 46081500 CPU: 71602, 0.00974095/step Wall: 71602, 0.00974095/step, 10.6028 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46081500 1889.9386 10325.9909 6886.6227 81.5300 -81625.6491 716.3918 0.0000 0.0000 24509.4915 -37215.6836 311.4698 -61725.1751 -37038.3316 309.9891 79.0334 110.2555 349769.9204 -6.1609 -6.1796 PRESSURE: 46082000 120.08 -54.6708 -248.298 -54.6708 -89.2765 177.158 -248.298 177.158 212.283 GPRESSURE: 46082000 169.809 -223.739 -329.543 23.0215 -31.6244 116.526 -375.096 126.789 150.87 PRESSAVG: 46082000 67.6049 -10.5862 -17.737 -10.5862 -95.0492 -46.535 -17.737 -46.535 -19.1713 GPRESSAVG: 46082000 67.1757 -11.0824 -17.4662 -11.2761 -92.5352 -43.5098 -16.9793 -47.0903 -18.0585 TIMING: 46082000 CPU: 71606.8, 0.00972852/step Wall: 71606.8, 0.00972852/step, 10.5879 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46082000 1904.1703 10458.1614 6922.4032 77.5371 -81293.8120 526.0034 0.0000 0.0000 24433.6194 -36971.9170 310.5056 -61405.5364 -36785.4061 309.8941 81.0288 96.3517 349079.7809 -15.5385 -14.4727 PRESSURE: 46082500 -11.9239 59.6585 116.039 59.6585 84.5752 192.041 116.039 192.041 206.566 GPRESSURE: 46082500 6.0565 31.8974 63.3238 137.772 291.982 208.097 393.306 31.6236 108.936 PRESSAVG: 46082500 39.1254 -32.6995 55.8264 -32.6995 -11.7703 40.5942 55.8264 40.5942 -11.8335 GPRESSAVG: 46082500 38.7488 -32.2716 54.4345 -33.9628 -11.9915 40.1559 57.0329 40.1597 -11.8294 TIMING: 46082500 CPU: 71611.7, 0.00983217/step Wall: 71611.7, 0.00983217/step, 10.6993 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46082500 1902.5522 10525.5862 6858.4572 78.3344 -81382.0455 502.8058 0.0000 0.0000 24475.5185 -37038.7912 311.0381 -61514.3097 -36866.7785 310.5379 93.0723 135.6582 350146.7709 5.1739 4.9760 LDB: ============= START OF LOAD BALANCING ============== 71613.9 LDB: ============== END OF LOAD BALANCING =============== 71613.9 LDB: =============== DONE WITH MIGRATION ================ 71613.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71614.3 LDB: Largest compute 2812 load 0.044197 is 13.4% of average load 0.330117 LDB: Average compute 0.012454 is 3.8% of average load 0.330117 LDB: TIME 71614.3 LOAD: AVG 0.330117 MAX 0.363793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71614.3 LOAD: AVG 0.330117 MAX 0.363793 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71614.3 LOAD: AVG 0.330117 MAX 0.349362 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71614.3 LDB: =============== DONE WITH MIGRATION ================ 71614.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46083000 787.985 -145.256 128.207 -145.256 794.311 263.505 128.207 263.505 447.577 GPRESSURE: 46083000 710.387 -94.4793 16.2938 46.8075 970.305 335.093 73.4887 109.429 517.201 PRESSAVG: 46083000 -44.9521 -18.2718 46.6828 -18.2718 26.3007 28.4523 46.6828 28.4523 3.18677 GPRESSAVG: 46083000 -46.911 -19.197 47.6799 -17.2116 24.4573 28.0812 46.1524 29.4429 3.82237 TIMING: 46083000 CPU: 71616.7, 0.0098745/step Wall: 71616.7, 0.00987449/step, 10.744 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46083000 1843.8886 10468.4492 6903.5827 94.9312 -81517.5630 789.6133 0.0000 0.0000 24498.1613 -36918.9368 311.3258 -61417.0981 -36743.7432 310.3132 676.6240 732.6309 348424.6937 -5.1549 -6.2104 PRESSURE: 46083500 -270.971 6.98559 93.9109 6.98559 -565.056 -75.3257 93.9109 -75.3257 -752.158 GPRESSURE: 46083500 -327.269 73.9283 46.5801 49.4363 -474.861 -2.76482 14.8996 11.311 -769.564 PRESSAVG: 46083500 42.3646 -46.7135 -6.71423 -46.7135 -13.8276 43.5421 -6.71423 43.5421 -13.598 GPRESSAVG: 46083500 40.5641 -45.637 -7.38348 -48.6075 -12.6893 44.6218 -6.85116 42.0975 -12.68 TIMING: 46083500 CPU: 71621.6, 0.00976456/step Wall: 71621.6, 0.00976456/step, 10.623 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46083500 1930.7400 10414.4232 6906.4439 83.8452 -81033.9272 337.9722 0.0000 0.0000 24702.3610 -36658.1417 313.9208 -61360.5027 -36468.0873 311.3593 -529.3952 -523.8982 350556.8771 4.9796 5.0649 PRESSURE: 46084000 -76.8217 48.1025 -95.9613 48.1025 81.8466 37.8987 -95.9613 37.8987 -26.6692 GPRESSURE: 46084000 -141.164 40.4052 -34.7123 201.162 203.9 -10.2623 -192.647 -225.732 -51.1186 PRESSAVG: 46084000 37.5609 -32.3551 23.3509 -32.3551 -63.4071 -43.8348 23.3509 -43.8348 8.49747 GPRESSAVG: 46084000 39.144 -33.5292 24.0928 -32.3335 -62.3927 -41.6584 23.2477 -43.8705 7.8391 TIMING: 46084000 CPU: 71626.4, 0.00974996/step Wall: 71626.4, 0.00974996/step, 10.6058 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46084000 1902.1364 10403.6185 6893.7246 89.8305 -81270.4445 511.1026 0.0000 0.0000 24408.6450 -37061.3870 310.1882 -61470.0319 -36885.9008 312.0580 -7.2148 3.8727 349771.1429 -5.7829 -5.1365 LDB: ============= START OF LOAD BALANCING ============== 71629.6 LDB: ============== END OF LOAD BALANCING =============== 71629.6 LDB: =============== DONE WITH MIGRATION ================ 71629.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71630 LDB: Largest compute 132 load 0.046495 is 14.0% of average load 0.331741 LDB: Average compute 0.012492 is 3.8% of average load 0.331741 LDB: TIME 71630 LOAD: AVG 0.331741 MAX 0.360008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71630 LOAD: AVG 0.331741 MAX 0.360008 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71630 LOAD: AVG 0.331741 MAX 0.35104 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71630 LDB: =============== DONE WITH MIGRATION ================ 71630 Info: useSync: 1 useProxySync: 0 PRESSURE: 46084500 -379.015 -3.0533 -376.894 -3.0533 -635.618 51.1393 -376.894 51.1393 -85.8187 GPRESSURE: 46084500 -244.623 -64.8312 -418.713 3.18539 -706.29 -19.3099 -312.498 -37.2372 -47.889 PRESSAVG: 46084500 45.1923 -76.0995 9.72971 -76.0995 -32.1797 -28.4278 9.72971 -28.4278 20.4059 GPRESSAVG: 46084500 46.7742 -76.6484 8.50586 -76.9233 -31.1512 -32.0337 9.60784 -26.584 20.5087 TIMING: 46084500 CPU: 71631.3, 0.00973767/step Wall: 71631.3, 0.00973767/step, 10.5911 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46084500 1881.5251 10526.2521 6928.6721 92.2556 -81365.2330 500.4074 0.0000 0.0000 24346.5971 -37089.5237 309.3997 -61436.1208 -36917.8645 310.1082 -366.8170 -332.9343 349950.7889 11.1395 12.0439 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 -247.529 277.603 -253.243 277.603 36.8379 -116.778 -253.243 -116.778 -987.481 GPRESSURE: 46085000 -246.723 168.575 -254.693 99.7568 14.3705 -159.136 -213.721 -97.6058 -910.009 PRESSAVG: 46085000 21.1039 -24.0328 -24.5326 -24.0328 -2.7759 20.6478 -24.5326 20.6478 17.9439 GPRESSAVG: 46085000 20.9172 -20.5978 -23.0953 -23.7767 -2.79265 20.3583 -24.6093 22.0658 17.1972 TIMING: 46085000 CPU: 71636.2, 0.00976022/step Wall: 71636.2, 0.00976022/step, 10.6142 hours remaining, 3951.605469 MB of memory 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 1923.8026 10389.7001 6888.1047 105.2065 -81272.9312 387.4856 0.0000 0.0000 24412.6670 -37165.9646 310.2393 -61578.6316 -36987.9594 310.4394 -399.3907 -380.7873 349939.1577 12.0906 11.7739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46085000 PRESSURE: 46085500 -243.896 230.768 -337.981 230.768 -232.332 188.228 -337.981 188.228 -403.367 GPRESSURE: 46085500 -213.909 104.534 -310.753 149.597 -219.206 253.644 -206.683 -66.3705 -338.025 PRESSAVG: 46085500 -55.0051 -39.1312 -69.1577 -39.1312 38.4691 21.5578 -69.1577 21.5578 -29.2101 GPRESSAVG: 46085500 -54.7878 -39.6794 -67.6604 -37.5965 38.7807 22.3456 -66.8909 22.3938 -29.9277 TIMING: 46085500 CPU: 71641.1, 0.00975515/step Wall: 71641.1, 0.00975515/step, 10.6074 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46085500 1923.5006 10465.6878 6879.2213 87.6479 -81348.7103 427.6538 0.0000 0.0000 24540.0022 -37024.9967 311.8575 -61564.9988 -36849.2740 310.3591 -293.1983 -257.0469 349861.5814 -15.2487 -15.3116 LDB: ============= START OF LOAD BALANCING ============== 71645.2 LDB: ============== END OF LOAD BALANCING =============== 71645.2 LDB: =============== DONE WITH MIGRATION ================ 71645.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71645.6 LDB: Largest compute 132 load 0.045348 is 13.7% of average load 0.330572 LDB: Average compute 0.012472 is 3.8% of average load 0.330572 LDB: TIME 71645.6 LOAD: AVG 0.330572 MAX 0.358125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71645.6 LOAD: AVG 0.330572 MAX 0.358125 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71645.6 LOAD: AVG 0.330572 MAX 0.348908 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71645.6 LDB: =============== DONE WITH MIGRATION ================ 71645.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46086000 -72.1888 -106.395 -87.5461 -106.395 -495.679 229.411 -87.5461 229.411 -362.441 GPRESSURE: 46086000 -157.477 -249.246 -89.7853 -178.662 -405.654 238.54 -53.8134 86.3906 -272.096 PRESSAVG: 46086000 -61.3004 -22.4447 11.3173 -22.4447 -4.73566 -6.51671 11.3173 -6.51671 17.2755 GPRESSAVG: 46086000 -60.199 -22.4988 11.7758 -22.0158 -5.89472 -6.89075 10.3519 -6.40376 18.6473 TIMING: 46086000 CPU: 71646, 0.00982914/step Wall: 71646, 0.00982914/step, 10.6865 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46086000 1899.7531 10396.7783 6912.9880 99.2231 -81881.1414 690.3230 0.0000 0.0000 24436.9220 -37445.1540 310.5476 -61882.0760 -37265.1157 309.5606 -310.1027 -278.4088 349657.7454 -16.2535 -15.8155 PRESSURE: 46086500 207.748 -16.0311 -73.6215 -16.0311 -54.2728 -469.482 -73.6215 -469.482 361.186 GPRESSURE: 46086500 271.994 -33.3261 -76.4326 13.1735 68.4679 -444.824 2.08663 -482.204 276.358 PRESSAVG: 46086500 -15.9446 -26.7542 -3.83629 -26.7542 -5.87523 8.5644 -3.83629 8.5644 -4.44808 GPRESSAVG: 46086500 -14.3984 -24.5353 -4.46492 -26.5385 -5.92675 7.95135 -3.73172 9.43443 -3.62844 TIMING: 46086500 CPU: 71650.8, 0.00975546/step Wall: 71650.8, 0.00975546/step, 10.605 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46086500 1893.6847 10451.0579 6858.7483 102.9470 -81657.8004 783.8389 0.0000 0.0000 24250.0800 -37317.4437 308.1732 -61567.5237 -37149.4463 308.6284 171.5536 205.6068 349824.0545 -8.7560 -7.9845 PRESSURE: 46087000 -38.6629 33.9711 -193.918 33.9711 -178.871 368.028 -193.918 368.028 -721.088 GPRESSURE: 46087000 -1.39998 -133.85 -232.025 -25.1323 -239.825 186.234 -415.405 422.894 -675.643 PRESSAVG: 46087000 -11.1902 3.87928 12.9826 3.87928 57.0387 44.7029 12.9826 44.7029 -4.87652 GPRESSAVG: 46087000 -11.4023 2.16054 13.1901 3.50676 56.0901 45.5565 10.7626 44.4386 -5.60866 TIMING: 46087000 CPU: 71655.7, 0.00976881/step Wall: 71655.7, 0.00976881/step, 10.6181 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46087000 1914.7169 10410.1880 6879.7530 88.2271 -81277.4313 349.3649 0.0000 0.0000 24534.4733 -37100.7082 311.7873 -61635.1815 -36919.2962 309.4724 -312.8742 -305.6225 349378.4318 13.6573 13.0264 LDB: ============= START OF LOAD BALANCING ============== 71660.9 LDB: ============== END OF LOAD BALANCING =============== 71660.9 LDB: =============== DONE WITH MIGRATION ================ 71660.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71661.2 LDB: Largest compute 2522 load 0.042063 is 12.7% of average load 0.329975 LDB: Average compute 0.012444 is 3.8% of average load 0.329975 LDB: TIME 71661.3 LOAD: AVG 0.329975 MAX 0.356976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71661.3 LOAD: AVG 0.329975 MAX 0.356976 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71661.3 LOAD: AVG 0.329975 MAX 0.348851 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71661.3 LDB: =============== DONE WITH MIGRATION ================ 71661.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46087500 434.964 97.0663 115.137 97.0663 -7.30023 45.8594 115.137 45.8594 -70.6023 GPRESSURE: 46087500 282.116 137.855 236.611 90.5121 105.365 72.4519 278.881 -105.075 53.66 PRESSAVG: 46087500 0.0491414 -1.72592 33.3992 -1.72592 13.9752 71.2882 33.3992 71.2882 14.9915 GPRESSAVG: 46087500 0.140209 -1.39619 33.0606 -2.35841 14.1111 71.7633 34.8082 71.5316 13.3005 TIMING: 46087500 CPU: 71660.6, 0.00978846/step Wall: 71660.6, 0.00978846/step, 10.6382 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46087500 1903.6866 10394.9389 6879.1420 89.0268 -81733.4563 774.2720 0.0000 0.0000 24438.3319 -37254.0581 310.5655 -61692.3900 -37083.5811 310.0458 119.0204 147.0470 349738.5526 9.6720 9.1839 PRESSURE: 46088000 -115.163 0.520861 -170.953 0.520861 -359.543 122.276 -170.953 122.276 82.5352 GPRESSURE: 46088000 81.2848 38.612 -78.253 -20.0466 -526.07 130.872 -185.578 -14.8622 108.634 PRESSAVG: 46088000 -0.338977 -34.3994 9.2992 -34.3994 40.4348 25.6795 9.2992 25.6795 -26.7851 GPRESSAVG: 46088000 -0.463612 -32.4371 12.6502 -34.5537 40.4061 24.4811 8.48913 25.9441 -27.652 TIMING: 46088000 CPU: 71665.5, 0.00967398/step Wall: 71665.5, 0.00967398/step, 10.5124 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46088000 1839.5553 10275.6248 6896.8431 95.3462 -81326.0127 465.2009 0.0000 0.0000 24480.3339 -37273.1084 311.0993 -61753.4424 -37092.3534 309.2960 -130.7238 -112.0505 349889.9350 4.4369 4.0968 PRESSURE: 46088500 33.9177 211.558 21.6109 211.558 -297.899 -176.058 21.6109 -176.058 -30.8006 GPRESSURE: 46088500 95.9672 256.627 100.905 62.5319 -293.932 -146.683 -115.853 -220.318 27.1956 PRESSAVG: 46088500 89.2866 7.89504 17.9456 7.89504 -79.8789 54.1451 17.9456 54.1451 -2.73676 GPRESSAVG: 46088500 89.0273 4.47732 16.489 8.56826 -79.5109 54.8945 17.1161 54.1421 -4.70807 TIMING: 46088500 CPU: 71670.3, 0.00977412/step Wall: 71670.3, 0.00977412/step, 10.6198 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46088500 1852.3718 10484.0511 6874.2298 95.7286 -81609.4276 518.8031 0.0000 0.0000 24300.2387 -37484.0045 308.8106 -61784.2432 -37314.9058 308.6391 -98.2608 -56.9231 349931.2060 2.2237 1.6028 LDB: ============= START OF LOAD BALANCING ============== 71676.4 LDB: ============== END OF LOAD BALANCING =============== 71676.4 LDB: =============== DONE WITH MIGRATION ================ 71676.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71676.8 LDB: Largest compute 98 load 0.043755 is 13.2% of average load 0.331198 LDB: Average compute 0.012489 is 3.8% of average load 0.331198 LDB: TIME 71676.8 LOAD: AVG 0.331198 MAX 0.354682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71676.8 LOAD: AVG 0.331198 MAX 0.354682 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71676.8 LOAD: AVG 0.331198 MAX 0.350347 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71676.8 LDB: =============== DONE WITH MIGRATION ================ 71676.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46089000 20.3139 -0.610908 139.94 -0.610908 309.138 483.261 139.94 483.261 187.212 GPRESSURE: 46089000 97.2067 -132.629 151.534 192.029 295.253 289.021 55.5104 314.393 164.084 PRESSAVG: 46089000 29.811 -11.5295 2.1347 -11.5295 -32.2344 33.7633 2.1347 33.7633 5.10838 GPRESSAVG: 46089000 27.7704 -12.0805 3.3915 -9.45908 -32.3409 32.114 3.56888 33.0483 5.95717 TIMING: 46089000 CPU: 71675.2, 0.00980123/step Wall: 71675.2, 0.00980123/step, 10.6479 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46089000 1891.0237 10368.3828 6866.6220 89.9855 -81538.3637 631.9566 0.0000 0.0000 24468.3651 -37222.0279 310.9472 -61690.3930 -37037.8547 309.1187 172.2211 185.5147 347730.5720 0.8950 0.4622 PRESSURE: 46089500 620.511 -153.264 -113.71 -153.264 -285.108 275.99 -113.71 275.99 366.229 GPRESSURE: 46089500 608.604 -227.795 -275.398 -137.75 -130.076 203.415 -152.225 284.296 359.098 PRESSAVG: 46089500 55.8125 4.83144 7.28444 4.83144 -71.1226 -29.4548 7.28444 -29.4548 -14.67 GPRESSAVG: 46089500 54.5649 5.42711 4.70749 4.93897 -70.2406 -27.2549 7.36141 -29.6535 -14.9156 TIMING: 46089500 CPU: 71680.1, 0.00971643/step Wall: 71680.1, 0.00971643/step, 10.5545 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46089500 1849.5593 10336.6620 6857.4423 91.0106 -81229.7999 415.5565 0.0000 0.0000 24504.6342 -37174.9349 311.4081 -61679.5691 -36992.0354 309.8463 233.8774 279.2087 349740.6339 -9.9934 -10.1971 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 -90.8123 92.3217 355.431 92.3217 290.673 -182.902 355.431 -182.902 236.838 GPRESSURE: 46090000 -58.8452 92.3742 157.594 184.9 318.064 -14.0284 300.909 -304.907 284.122 PRESSAVG: 46090000 -16.4339 -62.1355 46.3321 -62.1355 13.7073 11.8007 46.3321 11.8007 -6.92262 GPRESSAVG: 46090000 -16.8798 -62.5911 46.0779 -63.1318 12.7358 11.8323 45.4275 11.0166 -7.04892 TIMING: 46090000 CPU: 71685, 0.00971856/step Wall: 71685, 0.00971856/step, 10.5554 hours remaining, 3951.605469 MB of memory 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 1898.0777 10461.5107 6831.1184 97.8992 -81273.9515 653.2054 0.0000 0.0000 24568.7724 -36763.3678 312.2232 -61332.1402 -36588.4193 310.3948 145.5663 181.1135 350649.8159 -3.2164 -3.7309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46090000 PRESSURE: 46090500 33.4265 284.456 -221.326 284.456 -503.948 -350.916 -221.326 -350.916 -134.841 GPRESSURE: 46090500 94.3937 291.067 -125.121 95.2877 -584.937 -261.16 -77.5383 -355.855 -71.2246 PRESSAVG: 46090500 -16.143 -22.593 9.14903 -22.593 83.6539 38.1624 9.14903 38.1624 30.8027 GPRESSAVG: 46090500 -16.0361 -23.7975 8.95039 -20.9575 82.9483 37.6139 8.47897 38.3697 30.7906 TIMING: 46090500 CPU: 71689.9, 0.00977587/step Wall: 71689.9, 0.00977586/step, 10.6163 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46090500 1910.8540 10457.1294 6881.4581 91.9470 -81412.8408 682.3978 0.0000 0.0000 24533.1264 -36855.9282 311.7702 -61389.0546 -36682.1598 311.2382 -201.7872 -187.2561 349800.5138 32.7712 32.5676 LDB: ============= START OF LOAD BALANCING ============== 71692 LDB: ============== END OF LOAD BALANCING =============== 71692 LDB: =============== DONE WITH MIGRATION ================ 71692 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71692.4 LDB: Largest compute 98 load 0.041293 is 12.5% of average load 0.330816 LDB: Average compute 0.012453 is 3.8% of average load 0.330816 LDB: TIME 71692.4 LOAD: AVG 0.330816 MAX 0.362013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71692.5 LOAD: AVG 0.330816 MAX 0.362013 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71692.5 LOAD: AVG 0.330816 MAX 0.348987 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71692.5 LDB: =============== DONE WITH MIGRATION ================ 71692.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46091000 555.877 -105.805 343.867 -105.805 537.314 37.0775 343.867 37.0775 610.317 GPRESSURE: 46091000 422.381 -196.925 280.946 70.5146 729.518 8.20443 456.023 28.6813 582.571 PRESSAVG: 46091000 -29.1066 -6.34846 13.6083 -6.34846 -7.10711 81.7202 13.6083 81.7202 22.5317 GPRESSAVG: 46091000 -28.5315 -6.79621 14.4083 -5.21738 -6.51245 79.0392 13.3545 82.9507 22.2622 TIMING: 46091000 CPU: 71694.7, 0.00977059/step Wall: 71694.7, 0.00977059/step, 10.6092 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46091000 1900.8458 10421.4746 6953.0037 100.2956 -81514.2728 686.3341 0.0000 0.0000 24514.8034 -36937.5157 311.5373 -61452.3191 -36761.2421 310.5292 567.8362 578.1568 348533.4900 -4.5607 -4.2606 PRESSURE: 46091500 -369.613 24.8812 324.383 24.8812 -342.672 69.0412 324.383 69.0412 -244.377 GPRESSURE: 46091500 -213.622 27.7402 312.555 -21.4992 -494.413 -36.9434 72.9576 94.271 -293.887 PRESSAVG: 46091500 15.8856 -55.2124 -58.0844 -55.2124 72.7932 22.4811 -58.0844 22.4811 2.88902 GPRESSAVG: 46091500 17.4982 -53.5936 -59.2875 -55.4451 72.8162 23.0984 -58.0581 20.7871 2.12832 TIMING: 46091500 CPU: 71699.6, 0.00978774/step Wall: 71699.6, 0.00978774/step, 10.6265 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46091500 1911.1491 10559.8833 6914.0542 86.1854 -81548.7290 577.4334 0.0000 0.0000 24484.1689 -37015.8547 311.1480 -61500.0235 -36844.9742 311.5586 -318.8872 -333.9738 350050.4881 30.5226 30.8142 PRESSURE: 46092000 208.3 -165.649 281.147 -165.649 23.7059 -115.373 281.147 -115.373 48.3456 GPRESSURE: 46092000 172.472 8.33901 369.486 -223.675 25.3529 -1.76518 360.14 -153.338 142.223 PRESSAVG: 46092000 -3.39764 -15.0116 47.3212 -15.0116 -1.46876 93.5127 47.3212 93.5127 14.6265 GPRESSAVG: 46092000 -1.78147 -12.7666 46.7723 -15.643 -1.14225 94.7789 48.2677 92.8678 14.5177 TIMING: 46092000 CPU: 71704.5, 0.00981059/step Wall: 71704.5, 0.00981059/step, 10.6499 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46092000 1911.8506 10503.5821 6872.7851 97.1426 -81712.7821 664.8190 0.0000 0.0000 24263.5188 -37399.0838 308.3440 -61662.6026 -37230.0295 310.3521 93.4503 113.3495 349326.2644 3.2534 3.8647 LDB: ============= START OF LOAD BALANCING ============== 71707.7 LDB: ============== END OF LOAD BALANCING =============== 71707.7 LDB: =============== DONE WITH MIGRATION ================ 71707.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71708.1 LDB: Largest compute 2632 load 0.042063 is 12.7% of average load 0.330119 LDB: Average compute 0.012472 is 3.8% of average load 0.330119 LDB: TIME 71708.1 LOAD: AVG 0.330119 MAX 0.354155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71708.1 LOAD: AVG 0.330119 MAX 0.354155 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71708.1 LOAD: AVG 0.330119 MAX 0.349501 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71708.1 LDB: =============== DONE WITH MIGRATION ================ 71708.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46092500 -324.672 247.772 243.892 247.772 -531.7 -125.31 243.892 -125.31 435.343 GPRESSURE: 46092500 -229.849 267.748 315.46 280.117 -562.644 -43.8402 243.196 -306.817 499.176 PRESSAVG: 46092500 43.6181 -88.5267 71.8557 -88.5267 -23.0997 22.5225 71.8557 22.5225 1.81488 GPRESSAVG: 46092500 42.7333 -89.3314 72.3187 -86.5909 -25.3314 22.0822 69.6965 20.7016 2.28168 TIMING: 46092500 CPU: 71709.4, 0.00981649/step Wall: 71709.4, 0.00981649/step, 10.655 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46092500 1912.2973 10564.3635 6877.2539 84.0206 -81374.5379 536.0712 0.0000 0.0000 24218.6569 -37181.8743 307.7738 -61400.5312 -37003.1840 309.9113 -140.3431 -97.7723 350528.9426 7.4444 6.5612 PRESSURE: 46093000 -225.678 23.0927 46.9244 23.0927 85.952 185.478 46.9244 185.478 -797.202 GPRESSURE: 46093000 -207.887 -80.4681 -20.6696 -12.2663 -18.656 86.0415 152.87 246.24 -682.972 PRESSAVG: 46093000 12.2052 -45.8108 40.1019 -45.8108 -55.775 28.2344 40.1019 28.2344 14.0789 GPRESSAVG: 46093000 12.5062 -47.8798 40.6173 -46.5957 -55.6067 25.7336 41.4681 31.5767 14.0616 TIMING: 46093000 CPU: 71714.3, 0.00972729/step Wall: 71714.3, 0.00972729/step, 10.5568 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46093000 1868.3937 10583.1726 6865.0930 82.7263 -81510.0134 531.9595 0.0000 0.0000 24351.1207 -37227.5476 309.4572 -61578.6684 -37052.5114 310.5548 -312.3093 -303.1718 348058.5556 -9.8303 -9.6796 PRESSURE: 46093500 -142.529 -170.434 24.7871 -170.434 22.9733 93.4221 24.7871 93.4221 -806.644 GPRESSURE: 46093500 -262.809 -167.437 -8.0057 -185.998 162.927 65.8965 52.6925 134.904 -741.383 PRESSAVG: 46093500 -43.2538 -30.1932 42.1989 -30.1932 18.7648 0.957898 42.1989 0.957899 -34.0988 GPRESSAVG: 46093500 -41.7746 -28.3078 42.7807 -29.683 19.1176 -0.863032 40.9748 0.76634 -35.1072 TIMING: 46093500 CPU: 71719.2, 0.00983648/step Wall: 71719.2, 0.00983648/step, 10.6739 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46093500 1896.6628 10275.0269 6864.6970 85.8462 -81254.5726 431.5370 0.0000 0.0000 24494.7054 -37206.0973 311.2819 -61700.8028 -37016.7670 310.2118 -308.7334 -280.4216 348697.3611 -19.5292 -19.2547 LDB: ============= START OF LOAD BALANCING ============== 71723.4 LDB: ============== END OF LOAD BALANCING =============== 71723.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71723.4 LDB: ============= START OF LOAD BALANCING ============== 71723.8 LDB: Largest compute 2613 load 0.047558 is 14.4% of average load 0.329415 LDB: Average compute 0.012466 is 3.8% of average load 0.329415 LDB: TIME 71723.8 LOAD: AVG 0.329415 MAX 0.352431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71723.8 LOAD: AVG 0.329415 MAX 0.352431 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71723.8 LOAD: AVG 0.329415 MAX 0.349012 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71723.8 LDB: =============== DONE WITH MIGRATION ================ 71723.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46094000 -838.308 -4.52306 -238.928 -4.52306 -140.741 -177.77 -238.928 -177.77 -119.493 GPRESSURE: 46094000 -721.618 -233.833 -259.956 -69.6772 -55.3786 -74.9896 -323.158 -180.738 -183.31 PRESSAVG: 46094000 -16.4258 -9.05379 10.7006 -9.05379 -1.55506 -21.8047 10.7006 -21.8047 12.8075 GPRESSAVG: 46094000 -16.5427 -9.72724 9.73577 -10.2616 -1.20655 -21.395 12.9604 -23.453 11.5034 TIMING: 46094000 CPU: 71724.2, 0.00985426/step Wall: 71724.2, 0.00985426/step, 10.6919 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46094000 1915.0225 10508.1597 6890.8197 93.1294 -81621.5281 595.3494 0.0000 0.0000 24296.9587 -37322.0888 308.7689 -61619.0475 -37149.6582 308.7530 -366.1810 -320.1021 350023.4287 -1.7244 -2.0819 PRESSURE: 46094500 -345.253 -200.049 257.275 -200.049 -249.783 -105.069 257.275 -105.069 -363.876 GPRESSURE: 46094500 -336.816 -133.699 225.059 -119.432 -163.43 -40.2243 160.493 -144.304 -342.126 PRESSAVG: 46094500 -19.1181 -20.6934 60.6302 -20.6934 21.7869 29.0335 60.6302 29.0335 13.6395 GPRESSAVG: 46094500 -17.2838 -22.2977 61.9911 -21.3456 21.3029 29.24 58.5473 31.5872 13.6539 TIMING: 46094500 CPU: 71729, 0.00977641/step Wall: 71729, 0.00977641/step, 10.606 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46094500 1876.9488 10423.5055 6839.1401 88.2367 -81446.0467 667.8925 0.0000 0.0000 24470.7646 -37079.5586 310.9777 -61550.3231 -36891.1597 309.8774 -319.6374 -280.7907 352019.0349 5.4361 5.8910 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 -53.9598 -84.3594 86.9077 -84.3594 -367.699 138.281 86.9077 138.281 328.714 GPRESSURE: 46095000 -126.642 -97.317 -30.5069 -72.2321 -246.467 159.562 41.108 101.743 362.669 PRESSAVG: 46095000 -58.3201 13.9997 -44.7622 13.9997 22.5595 57.7295 -44.7622 57.7295 28.37 GPRESSAVG: 46095000 -59.3233 14.1698 -45.7296 15.9741 21.9492 59.5017 -44.6057 57.4751 27.1684 TIMING: 46095000 CPU: 71734, 0.00988126/step Wall: 71734, 0.00988126/step, 10.7184 hours remaining, 3951.605469 MB of memory 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 1892.6858 10476.3396 6834.3168 78.9513 -81745.1860 819.2087 0.0000 0.0000 24473.2483 -37170.4355 311.0092 -61643.6838 -36991.3761 309.8788 -30.9818 -3.4801 351206.5806 -2.4635 -3.4019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46095000 LDB: ============= START OF LOAD BALANCING ============== 71739.1 LDB: ============== END OF LOAD BALANCING =============== 71739.1 LDB: =============== DONE WITH MIGRATION ================ 71739.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71739.5 LDB: Largest compute 132 load 0.047625 is 14.5% of average load 0.328881 LDB: Average compute 0.012443 is 3.8% of average load 0.328881 LDB: TIME 71739.5 LOAD: AVG 0.328881 MAX 0.356693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71739.5 LOAD: AVG 0.328881 MAX 0.356693 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71739.5 LOAD: AVG 0.328881 MAX 0.348377 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71739.5 LDB: =============== DONE WITH MIGRATION ================ 71739.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46095500 -159.647 364.492 -367.459 364.492 103.157 -225.129 -367.459 -225.129 98.4805 GPRESSURE: 46095500 29.8055 521.935 -246.728 208.27 12.1048 -169.303 -443.396 -204.29 80.3591 PRESSAVG: 46095500 6.75412 -21.9177 -1.27642 -21.9177 -1.53453 -18.1852 -1.27642 -18.1852 -1.18227 GPRESSAVG: 46095500 6.6748 -20.3365 -0.90456 -23.7073 -1.92051 -20.3482 -0.846055 -18.9459 -2.48797 TIMING: 46095500 CPU: 71738.9, 0.00981301/step Wall: 71738.9, 0.00981301/step, 10.643 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46095500 1925.2946 10490.3375 6885.9611 87.5509 -81559.6808 722.7760 0.0000 0.0000 24334.6120 -37113.1487 309.2474 -61447.7608 -36932.1585 309.9457 13.9969 40.7564 351178.9606 1.3458 0.7554 PRESSURE: 46096000 226.631 -197.303 -108.602 -197.303 -533.906 -199.254 -108.602 -199.254 271.011 GPRESSURE: 46096000 173.036 -145.553 -204.024 -177.857 -395.09 -174.939 -277.99 -348.171 154.761 PRESSAVG: 46096000 35.5664 27.7904 85.8248 27.7904 4.08047 -9.27011 85.8248 -9.27011 3.09496 GPRESSAVG: 46096000 34.4671 29.3755 84.1151 27.5193 5.13747 -10.6786 84.5352 -7.98517 2.16296 TIMING: 46096000 CPU: 71743.8, 0.00981469/step Wall: 71743.8, 0.00981469/step, 10.6435 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46096000 1910.7151 10540.0731 6838.1606 91.0507 -81072.8951 507.4775 0.0000 0.0000 24466.8005 -36718.6176 310.9273 -61185.4181 -36547.7989 310.0586 -12.0880 -22.4309 351781.2699 14.2473 13.9225 PRESSURE: 46096500 64.1478 100.042 -35.61 100.042 12.6984 26.8795 -35.61 26.8795 416.437 GPRESSURE: 46096500 215.955 -103.786 -11.5123 76.8695 -90.1756 3.29012 74.8673 55.4242 412.803 PRESSAVG: 46096500 -30.2534 -11.0167 63.0479 -11.0167 45.0323 -15.8557 63.0479 -15.8557 20.028 GPRESSAVG: 46096500 -28.9363 -15.4659 64.5765 -10.6616 46.1002 -13.8912 63.9774 -17.642 19.4818 TIMING: 46096500 CPU: 71748.7, 0.00977767/step Wall: 71748.7, 0.00977767/step, 10.602 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46096500 1922.7829 10347.7093 6889.3193 83.5095 -81398.6608 782.2107 0.0000 0.0000 24671.8681 -36701.2611 313.5333 -61373.1291 -36520.7131 311.9869 164.4276 179.5276 350990.2719 11.6023 12.2152 LDB: ============= START OF LOAD BALANCING ============== 71754.8 LDB: ============== END OF LOAD BALANCING =============== 71754.8 LDB: =============== DONE WITH MIGRATION ================ 71754.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71755.2 LDB: Largest compute 91 load 0.044731 is 13.6% of average load 0.329363 LDB: Average compute 0.012480 is 3.8% of average load 0.329363 LDB: TIME 71755.2 LOAD: AVG 0.329363 MAX 0.358808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71755.2 LOAD: AVG 0.329363 MAX 0.358808 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71755.2 LOAD: AVG 0.329363 MAX 0.348807 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71755.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71755.2 PRESSURE: 46097000 49.9268 -14.2457 159.953 -14.2457 26.0335 -59.8065 159.953 -59.8065 -21.7865 GPRESSURE: 46097000 69.4938 69.9531 134.396 -94.237 48.3546 1.30969 275.773 -19.046 -118.014 PRESSAVG: 46097000 -74.7776 0.108196 13.4617 0.108196 83.8414 21.0771 13.4617 21.0771 32.5406 GPRESSAVG: 46097000 -73.3906 0.914423 11.512 -0.138526 84.917 21.4392 14.7641 20.8105 31.5533 TIMING: 46097000 CPU: 71753.6, 0.00981436/step Wall: 71753.6, 0.00981436/step, 10.6404 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46097000 1912.2912 10497.3196 6891.3158 102.7729 -81444.5943 448.3710 0.0000 0.0000 24386.0107 -37206.5131 309.9006 -61592.5238 -37026.1463 309.8440 18.0580 -0.0552 349202.4095 13.8681 14.3599 PRESSURE: 46097500 111.487 178.912 71.5934 178.912 117.251 62.6335 71.5934 62.6335 -400.174 GPRESSURE: 46097500 139.848 186.703 207.149 91.1636 178.892 -92.3559 -287.239 256.902 -475.108 PRESSAVG: 46097500 8.712 -14.9856 9.70108 -14.9856 33.3668 -19.6636 9.70108 -19.6636 -17.2218 GPRESSAVG: 46097500 11.2219 -14.9052 11.4931 -14.2275 35.0135 -20.7761 7.52346 -17.7673 -17.3719 TIMING: 46097500 CPU: 71758.5, 0.00974338/step Wall: 71758.5, 0.00974338/step, 10.5621 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46097500 1937.7543 10478.1424 6808.4644 84.5769 -81203.5481 544.8991 0.0000 0.0000 24343.5968 -37006.1142 309.3616 -61349.7110 -36829.6727 310.2234 -57.1452 -52.1228 349374.6227 8.2856 9.6212 PRESSURE: 46098000 -12.4466 -126.8 109.18 -126.8 -80.8529 -526.417 109.18 -526.417 -558.966 GPRESSURE: 46098000 -52.5141 -50.1334 115.586 17.7376 -111.05 -397.478 138.817 -510.072 -491.729 PRESSAVG: 46098000 -63.2146 -13.3276 31.6816 -13.3276 16.8038 -36.8371 31.6816 -36.8371 9.26166 GPRESSAVG: 46098000 -64.344 -13.2931 31.0987 -15.1117 18.1329 -35.4251 31.2663 -35.4069 9.12381 TIMING: 46098000 CPU: 71763.4, 0.00982696/step Wall: 71763.4, 0.00982696/step, 10.6513 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46098000 1911.8703 10481.1060 6887.7557 107.5080 -81055.0874 411.1465 0.0000 0.0000 24424.6109 -36831.0899 310.3911 -61255.7008 -36646.0052 311.2809 -217.4219 -218.4312 349559.6148 -12.3830 -12.3624 PRESSURE: 46098500 120.516 -69.6445 -94.9384 -69.6445 101.323 -29.1622 -94.9384 -29.1622 -406.944 GPRESSURE: 46098500 189.183 -19.615 -36.696 -26.5009 -30.8278 75.6214 66.9316 -246.533 -257.854 PRESSAVG: 46098500 31.4685 -17.8515 -22.8085 -17.8515 -54.45 -51.1418 -22.8085 -51.1418 -8.36903 GPRESSAVG: 46098500 30.4669 -19.7354 -24.0892 -17.8318 -53.6353 -51.2624 -19.0155 -54.1995 -8.14754 TIMING: 46098500 CPU: 71768.2, 0.00973593/step Wall: 71768.2, 0.00973593/step, 10.5513 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46098500 1949.5114 10504.6378 6864.4850 87.1313 -81726.6615 752.0530 0.0000 0.0000 24512.1867 -37056.6563 311.5041 -61568.8430 -36885.8750 310.8504 -61.7017 -33.1663 349195.8358 -10.4502 -10.4386 LDB: ============= START OF LOAD BALANCING ============== 71770.4 LDB: ============== END OF LOAD BALANCING =============== 71770.4 LDB: =============== DONE WITH MIGRATION ================ 71770.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71770.8 LDB: Largest compute 132 load 0.044966 is 13.7% of average load 0.328879 LDB: Average compute 0.012451 is 3.8% of average load 0.328879 LDB: TIME 71770.8 LOAD: AVG 0.328879 MAX 0.351666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71770.8 LOAD: AVG 0.328879 MAX 0.351666 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71770.8 LOAD: AVG 0.328879 MAX 0.348094 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71770.8 LDB: =============== DONE WITH MIGRATION ================ 71770.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46099000 23.0496 -266.812 4.82231 -266.812 123.533 172.802 4.82231 172.802 -623.086 GPRESSURE: 46099000 -14.9614 -143.283 9.34493 -285.13 -4.41085 178.008 -55.0635 497.178 -402.698 PRESSAVG: 46099000 21.4943 -54.447 -36.1638 -54.447 -48.0829 -43.2139 -36.1638 -43.2139 -10.3309 GPRESSAVG: 46099000 19.8454 -53.9861 -34.369 -54.9767 -48.1315 -43.5052 -37.102 -40.8631 -10.1507 TIMING: 46099000 CPU: 71773.1, 0.00977319/step Wall: 71773.1, 0.00977319/step, 10.5903 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46099000 1941.6076 10463.0892 6883.0403 88.0495 -81585.2490 690.9415 0.0000 0.0000 24438.2721 -37080.2489 310.5647 -61518.5210 -36897.4531 310.3972 -158.8346 -140.6901 350760.8332 -12.3065 -12.8123 PRESSURE: 46099500 73.193 20.8968 118.955 20.8968 -95.7836 107.85 118.955 107.85 255.463 GPRESSURE: 46099500 281.437 98.9366 229.91 -124.602 -138.311 190.666 250.14 96.4018 174.521 PRESSAVG: 46099500 -0.115247 -0.661751 27.2596 -0.661751 -28.7701 13.4975 27.2596 13.4975 -0.27742 GPRESSAVG: 46099500 -0.580382 0.122181 28.2308 -1.14346 -29.2919 13.9217 28.7975 14.9193 0.720084 TIMING: 46099500 CPU: 71777.9, 0.00962265/step Wall: 71777.9, 0.00962265/step, 10.4259 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46099500 1897.4826 10407.3009 6888.4600 97.5690 -81306.0973 570.0511 0.0000 0.0000 24437.7819 -37007.4517 310.5585 -61445.2336 -36821.4892 310.2240 77.6242 105.8824 350115.6539 -9.7209 -9.7174 WRITING COORDINATES TO DCD FILE AT STEP 46100000 WRITING COORDINATES TO RESTART FILE AT STEP 46100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100000 111.681 -17.9378 200.965 -17.9378 421.346 216.505 200.965 216.505 -220.64 GPRESSURE: 46100000 247.811 -113.08 208.964 41.6257 345.027 184.155 154.43 190.235 -223.704 PRESSAVG: 46100000 -4.27961 -14.1773 -20.6084 -14.1773 -14.5002 18.6715 -20.6084 18.6715 6.33029 GPRESSAVG: 46100000 -4.05742 -14.3633 -21.3648 -13.6376 -13.9989 20.2211 -20.1285 18.0324 6.80676 TIMING: 46100000 CPU: 71782.8, 0.009718/step Wall: 71782.8, 0.009718/step, 10.5278 hours remaining, 3951.605469 MB of memory 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 1893.6205 10393.4886 6843.0353 99.4650 -81413.7622 624.7754 0.0000 0.0000 24507.9759 -37051.4014 311.4505 -61559.3773 -36882.6762 311.6203 104.1290 123.0447 350323.8946 -4.1498 -3.7499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46100000 LDB: ============= START OF LOAD BALANCING ============== 71786 LDB: ============== END OF LOAD BALANCING =============== 71786 LDB: =============== DONE WITH MIGRATION ================ 71786 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71786.4 LDB: Largest compute 2504 load 0.042533 is 12.9% of average load 0.329684 LDB: Average compute 0.012469 is 3.8% of average load 0.329684 LDB: TIME 71786.4 LOAD: AVG 0.329684 MAX 0.352725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71786.4 LOAD: AVG 0.329684 MAX 0.352725 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71786.4 LOAD: AVG 0.329684 MAX 0.347974 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71786.4 LDB: =============== DONE WITH MIGRATION ================ 71786.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46100500 591.805 -120.573 501.108 -120.573 651.993 -77.7284 501.108 -77.7284 760.458 GPRESSURE: 46100500 731.363 -82.6251 480.715 -28.699 609.2 -196.483 462.242 -54.6781 750.496 PRESSAVG: 46100500 23.8269 -33.9768 61.8989 -33.9768 -11.2095 -4.61923 61.8989 -4.61923 -7.27229 GPRESSAVG: 46100500 24.0044 -31.5194 61.6645 -35.0114 -10.93 -5.2596 62.3912 -4.84131 -6.43779 TIMING: 46100500 CPU: 71787.7, 0.00970929/step Wall: 71787.7, 0.00970929/step, 10.517 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46100500 1916.1372 10510.7024 6827.1066 76.4279 -81435.7371 727.6978 0.0000 0.0000 24268.1562 -37109.5089 308.4029 -61377.6651 -36938.3284 310.2740 668.0854 697.0196 350556.3887 1.7817 2.2122 PRESSURE: 46101000 179.501 18.1707 276.67 18.1707 -21.1527 -200.282 276.67 -200.282 -54.6856 GPRESSURE: 46101000 168.783 56.8025 143.477 -35.7559 -22.9597 -218.656 278.562 -127.776 38.6065 PRESSAVG: 46101000 19.9055 -35.8206 17.1235 -35.8206 -25.899 -6.36174 17.1235 -6.36174 -12.3359 GPRESSAVG: 46101000 19.6763 -36.0875 17.2495 -33.768 -23.7069 -5.69909 17.2156 -7.89663 -10.8447 TIMING: 46101000 CPU: 71792.5, 0.00967463/step Wall: 71792.5, 0.00967463/step, 10.4782 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46101000 1895.2768 10379.3714 6882.2793 79.1247 -81421.0813 535.4168 0.0000 0.0000 24329.6487 -37319.9637 309.1843 -61649.6123 -37140.7162 310.2075 34.5543 61.4766 350879.5704 -6.1098 -4.9584 PRESSURE: 46101500 -370.988 75.4561 -73.1272 75.4561 -119.076 1.32251 -73.1272 1.32251 -403.509 GPRESSURE: 46101500 -259.106 262.96 2.40486 35.0902 -123.581 -108.11 -225.749 -150.718 -437.956 PRESSAVG: 46101500 83.0806 29.6391 7.57934 29.6391 -7.91872 34.2401 7.57934 34.2401 -16.0609 GPRESSAVG: 46101500 82.8353 31.4292 6.83706 27.1434 -6.87642 33.8304 9.37594 35.3087 -16.6587 TIMING: 46101500 CPU: 71797.3, 0.00961906/step Wall: 71797.3, 0.00961905/step, 10.4166 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46101500 1939.0453 10459.9292 6859.6918 97.6121 -81631.5578 586.9419 0.0000 0.0000 24265.4995 -37422.8379 308.3691 -61688.3374 -37249.2687 308.6781 -297.8579 -273.5477 348570.4268 19.7003 19.7667 LDB: ============= START OF LOAD BALANCING ============== 71801.4 LDB: ============== END OF LOAD BALANCING =============== 71801.4 LDB: =============== DONE WITH MIGRATION ================ 71801.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71801.8 LDB: Largest compute 132 load 0.043702 is 13.2% of average load 0.330983 LDB: Average compute 0.012482 is 3.8% of average load 0.330983 LDB: TIME 71801.8 LOAD: AVG 0.330983 MAX 0.354699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71801.8 LOAD: AVG 0.330983 MAX 0.354699 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71801.8 LOAD: AVG 0.330983 MAX 0.349388 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71801.8 LDB: =============== DONE WITH MIGRATION ================ 71801.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46102000 152.659 88.7937 54.3575 88.7937 379.596 8.35355 54.3575 8.35355 420.016 GPRESSURE: 46102000 -26.3805 94.8794 50.1607 65.6995 588.602 -34.839 38.6738 -22.083 384.328 PRESSAVG: 46102000 -7.69414 11.6899 -18.3828 11.6899 15.8281 8.03479 -18.3828 8.03479 25.0155 GPRESSAVG: 46102000 -7.65754 11.9515 -14.8445 10.9776 16.8091 6.61658 -20.6109 7.30836 24.8194 TIMING: 46102000 CPU: 71802.1, 0.00967736/step Wall: 71802.1, 0.00967736/step, 10.4784 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46102000 1895.0731 10551.2004 6849.4011 104.5034 -81624.5581 677.4379 0.0000 0.0000 24490.3211 -37056.6211 311.2262 -61546.9422 -36867.7892 309.7979 317.4235 315.5167 349199.7450 11.0498 11.3237 PRESSURE: 46102500 -202.993 -283.348 -276.619 -283.348 326.764 146.328 -276.619 146.328 -63.5206 GPRESSURE: 46102500 -223.631 -209.067 -255.249 -47.4769 321.044 190.969 -275.369 208.808 -29.7436 PRESSAVG: 46102500 -25.5642 -7.90395 -31.9509 -7.90395 14.1526 23.5494 -31.9509 23.5494 25.1834 GPRESSAVG: 46102500 -25.1277 -7.20555 -33.3044 -7.64624 15.66 23.1115 -31.9753 22.6041 25.2171 TIMING: 46102500 CPU: 71807, 0.00962526/step Wall: 71807, 0.00962526/step, 10.4207 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46102500 1921.1883 10449.6764 6874.3537 81.9488 -81372.8397 454.2834 0.0000 0.0000 24236.5247 -37354.8645 308.0009 -61591.3892 -37180.4171 310.1656 20.0835 22.5566 349612.2404 4.5906 5.2498 PRESSURE: 46103000 5.61409 192.969 -142.696 192.969 -256.921 -352.33 -142.696 -352.33 258.754 GPRESSURE: 46103000 -64.853 279.142 -132.318 225.074 -71.3731 -131.277 -35.9872 -423.372 121.262 PRESSAVG: 46103000 24.1206 -43.4611 9.01985 -43.4611 -22.2869 14.2351 9.01985 14.2351 0.439952 GPRESSAVG: 46103000 24.5322 -43.6127 9.44593 -45.4852 -22.0936 13.3695 8.85819 15.802 1.3528 TIMING: 46103000 CPU: 71811.8, 0.00962152/step Wall: 71811.8, 0.00962152/step, 10.4153 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46103000 1914.9085 10494.3490 6879.5073 84.5577 -81629.8013 566.8460 0.0000 0.0000 24624.2591 -37065.3737 312.9283 -61689.6327 -36885.1607 310.6316 2.4823 -4.9879 350223.8312 0.7579 1.2638 LDB: ============= START OF LOAD BALANCING ============== 71816.8 LDB: ============== END OF LOAD BALANCING =============== 71816.8 LDB: =============== DONE WITH MIGRATION ================ 71816.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71817.2 LDB: Largest compute 2503 load 0.043784 is 13.3% of average load 0.329086 LDB: Average compute 0.012408 is 3.8% of average load 0.329086 LDB: TIME 71817.2 LOAD: AVG 0.329086 MAX 0.371061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71817.2 LOAD: AVG 0.329086 MAX 0.371061 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71817.2 LOAD: AVG 0.329086 MAX 0.348326 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71817.2 LDB: =============== DONE WITH MIGRATION ================ 71817.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46103500 -29.1018 422.003 -15.1592 422.003 -312.261 -77.3134 -15.1592 -77.3134 140.206 GPRESSURE: 46103500 86.9715 199.741 -79.2413 428.118 -394.084 -108.633 -42.6329 -173.947 169.347 PRESSAVG: 46103500 44.3274 -13.0948 -39.0524 -13.0948 -20.7038 -62.0859 -39.0524 -62.0859 -3.01261 GPRESSAVG: 46103500 45.2171 -14.1476 -38.885 -13.2009 -21.3835 -62.4706 -39.9863 -60.6374 -4.52463 TIMING: 46103500 CPU: 71816.6, 0.00963854/step Wall: 71816.6, 0.00963854/step, 10.4324 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46103500 1947.4012 10501.4778 6883.3332 88.5143 -81406.6005 490.1140 0.0000 0.0000 24467.9503 -37027.8096 310.9419 -61495.7599 -36842.5381 311.0201 -67.0523 -45.9218 350553.6282 6.8703 6.4363 PRESSURE: 46104000 467.011 -147.79 -16.2294 -147.79 -591.139 -304.235 -16.2294 -304.235 22.5726 GPRESSURE: 46104000 638.153 -42.5622 -110.398 -386.306 -394.637 -224.314 -231.163 -233.379 -244.168 PRESSAVG: 46104000 46.7743 25.1634 -33.1138 25.1634 -21.8189 -30.9538 -33.1138 -30.9538 6.4013 GPRESSAVG: 46104000 45.5116 26.3122 -32.8102 26.4814 -22.9859 -30.4966 -33.9797 -30.4248 6.04632 TIMING: 46104000 CPU: 71821.5, 0.00974399/step Wall: 71821.5, 0.00974399/step, 10.5452 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46104000 1928.3248 10462.1135 6886.5547 88.3001 -81608.4021 795.0268 0.0000 0.0000 24530.3783 -36917.7038 311.7352 -61448.0821 -36748.1372 310.8583 -33.8519 -0.2172 350324.2802 10.4523 9.5240 PRESSURE: 46104500 -409.15 178.32 -2.48749 178.32 36.8737 -113.888 -2.48749 -113.888 -37.0026 GPRESSURE: 46104500 -216.031 184.636 -47.564 57.119 -98.3401 -88.0644 17.9015 -42.5544 -64.7026 PRESSAVG: 46104500 2.44755 24.199 -10.487 24.199 -3.90037 15.7293 -10.487 15.7293 28.1665 GPRESSAVG: 46104500 2.91852 23.0988 -10.4854 24.8069 -3.97929 16.5784 -10.0246 16.3253 28.8327 TIMING: 46104500 CPU: 71826.4, 0.00984657/step Wall: 71826.4, 0.00984657/step, 10.6548 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46104500 1894.0811 10565.4391 6874.9807 90.9609 -81544.1978 609.6760 0.0000 0.0000 24423.5609 -37085.4992 310.3778 -61509.0601 -36920.7761 310.7812 -136.4265 -126.3580 349735.7961 8.9046 9.2573 LDB: ============= START OF LOAD BALANCING ============== 71832.5 LDB: ============== END OF LOAD BALANCING =============== 71832.5 LDB: =============== DONE WITH MIGRATION ================ 71832.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71832.9 LDB: Largest compute 140 load 0.044971 is 13.6% of average load 0.330345 LDB: Average compute 0.012490 is 3.8% of average load 0.330345 LDB: TIME 71832.9 LOAD: AVG 0.330345 MAX 0.357187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71832.9 LOAD: AVG 0.330345 MAX 0.357187 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71832.9 LOAD: AVG 0.330345 MAX 0.349849 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71832.9 LDB: =============== DONE WITH MIGRATION ================ 71832.9 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 197.949 -199.935 -105.751 -199.935 -78.5665 -242.217 -105.751 -242.217 659.062 GPRESSURE: 46105000 296.816 48.5289 -210.52 -88.8745 -213.95 -270.893 -118.583 -138.95 732.178 PRESSAVG: 46105000 38.1326 -1.16346 17.4563 -1.16346 -11.9242 15.8583 17.4563 15.8583 -13.0075 GPRESSAVG: 46105000 39.1282 -3.14838 18.9393 -1.88848 -9.2869 16.5539 16.439 15.3712 -14.1084 TIMING: 46105000 CPU: 71831.3, 0.00980903/step Wall: 71831.3, 0.00980903/step, 10.6128 hours remaining, 3951.605469 MB of memory 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 1876.3320 10435.5887 6926.7781 87.3220 -81290.4505 574.6550 0.0000 0.0000 24241.9474 -37147.8273 308.0698 -61389.7747 -36966.4311 309.5812 259.4816 271.6815 349665.7150 4.4003 5.2443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46105000 PRESSURE: 46105500 -204.823 245.843 -43.8508 245.843 -234.601 -113.338 -43.8508 -113.338 -566.088 GPRESSURE: 46105500 -133.049 140.642 11.1561 25.0725 -223.426 -179.184 -30.4573 -179.705 -618.179 PRESSAVG: 46105500 46.359 0.369135 17.4514 0.369135 3.74908 -22.4859 17.4514 -22.4859 -8.44222 GPRESSAVG: 46105500 46.4597 0.0846335 18.4858 0.204957 3.80971 -22.5567 18.2166 -22.506 -6.42201 TIMING: 46105500 CPU: 71836.1, 0.00968716/step Wall: 71836.1, 0.00968716/step, 10.4796 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46105500 1899.9507 10504.6040 6883.6572 93.8944 -81405.5421 366.8870 0.0000 0.0000 24487.0241 -37169.5247 311.1843 -61656.5488 -36990.0991 310.4301 -335.1707 -324.8846 351722.6648 13.8886 14.6158 PRESSURE: 46106000 584.913 209.894 35.3033 209.894 713.504 -360.446 35.3033 -360.446 -162.026 GPRESSURE: 46106000 539.992 317.118 165.889 262.866 810.817 -102.128 124.537 -337.812 -198.47 PRESSAVG: 46106000 40.3447 42.4321 9.76821 42.4321 -42.8434 4.55087 9.76821 4.55087 -16.7806 GPRESSAVG: 46106000 39.3599 42.7117 9.98476 42.3308 -41.9124 5.26817 10.7583 5.13419 -17.1872 TIMING: 46106000 CPU: 71841, 0.00966205/step Wall: 71841, 0.00966205/step, 10.4511 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46106000 1935.4872 10456.8969 6890.9754 89.9246 -81408.4370 703.2668 0.0000 0.0000 24561.8203 -36770.0657 312.1348 -61331.8860 -36585.2419 310.3638 378.7972 384.1127 351449.7890 -6.4265 -6.5799 PRESSURE: 46106500 216.837 -273.237 -153.076 -273.237 543.909 151.764 -153.076 151.764 -11.2808 GPRESSURE: 46106500 296.071 -38.0838 -132.276 -134.765 550.023 197.471 -154.587 73.6009 -28.6741 PRESSAVG: 46106500 57.5675 55.6103 15.6032 55.6103 -38.4963 21.4247 15.6032 21.4247 12.1119 GPRESSAVG: 46106500 59.7771 55.9854 13.3158 51.7497 -37.8587 21.6341 15.8819 21.0026 11.9919 TIMING: 46106500 CPU: 71845.8, 0.00968112/step Wall: 71845.8, 0.00968112/step, 10.4704 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46106500 1874.8526 10498.5602 6917.7170 94.3729 -81541.5512 781.3991 0.0000 0.0000 24504.2414 -36870.4080 311.4031 -61374.6494 -36693.2855 311.0551 249.8218 272.4733 349854.9350 10.3943 11.3034 LDB: ============= START OF LOAD BALANCING ============== 71848 LDB: ============== END OF LOAD BALANCING =============== 71848 LDB: =============== DONE WITH MIGRATION ================ 71848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71848.4 LDB: Largest compute 2790 load 0.043699 is 13.3% of average load 0.329353 LDB: Average compute 0.012449 is 3.8% of average load 0.329353 LDB: TIME 71848.4 LOAD: AVG 0.329353 MAX 0.357786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71848.4 LOAD: AVG 0.329353 MAX 0.357786 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71848.4 LOAD: AVG 0.329353 MAX 0.348675 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71848.4 LDB: =============== DONE WITH MIGRATION ================ 71848.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46107000 169.971 237.929 -128.451 237.929 -195.845 82.56 -128.451 82.56 -183.399 GPRESSURE: 46107000 111.473 193.826 -382.503 133.129 -133.422 -119.632 44.7476 -81.424 -129.627 PRESSAVG: 46107000 34.7865 -23.6096 -41.0336 -23.6096 -52.1068 -28.3532 -41.0336 -28.3532 -0.974868 GPRESSAVG: 46107000 33.5976 -23.9737 -41.1241 -23.1596 -50.2641 -27.3115 -38.9193 -27.8962 0.202573 TIMING: 46107000 CPU: 71850.7, 0.00971337/step Wall: 71850.7, 0.00971337/step, 10.5039 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46107000 1925.0653 10497.3125 6872.3997 96.8664 -81022.5313 467.6156 0.0000 0.0000 24410.5075 -36752.7642 310.2119 -61163.2718 -36574.3046 311.5728 -69.7575 -50.5256 349773.6932 -6.0984 -5.4880 PRESSURE: 46107500 -445.121 -657.506 -15.646 -657.506 -630.014 368.365 -15.646 368.365 -630.696 GPRESSURE: 46107500 -447.333 -661.512 14.4825 -540.511 -595.776 419.038 198.509 98.7132 -586.942 PRESSAVG: 46107500 37.981 1.69659 77.6901 1.69659 -11.3906 -33.6181 77.6901 -33.6181 14.9483 GPRESSAVG: 46107500 36.241 0.770861 77.6946 0.862511 -9.03993 -31.8087 76.6099 -34.9 14.8505 TIMING: 46107500 CPU: 71855.5, 0.00963914/step Wall: 71855.5, 0.00963914/step, 10.4223 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46107500 1947.8689 10500.7984 6900.0114 94.5712 -81102.6287 491.3375 0.0000 0.0000 24321.5177 -36846.5236 309.0810 -61168.0414 -36668.8876 311.9896 -568.6104 -543.3504 350936.5719 13.8463 14.0172 PRESSURE: 46108000 212.619 -120.835 -116.452 -120.835 633.095 381.246 -116.452 381.246 -3.76599 GPRESSURE: 46108000 260.391 -173.178 -64.9332 -95.5629 673.915 348.125 52.4997 361.991 20.2379 PRESSAVG: 46108000 0.807876 -21.8951 59.505 -21.8951 -23.091 -20.3668 59.505 -20.3668 12.8319 GPRESSAVG: 46108000 2.48365 -23.392 59.0014 -20.5143 -22.5096 -20.7143 61.5918 -19.4072 13.0311 TIMING: 46108000 CPU: 71860.3, 0.00973927/step Wall: 71860.3, 0.00973927/step, 10.5292 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46108000 1860.5959 10465.6373 6902.2740 93.1251 -81129.2965 423.6642 0.0000 0.0000 24491.0616 -36892.9384 311.2356 -61384.0000 -36707.9412 311.2564 280.6493 318.1813 350149.6642 -3.1504 -2.3316 LDB: ============= START OF LOAD BALANCING ============== 71863.5 LDB: ============== END OF LOAD BALANCING =============== 71863.5 LDB: =============== DONE WITH MIGRATION ================ 71863.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71863.9 LDB: Largest compute 2982 load 0.042738 is 12.9% of average load 0.330090 LDB: Average compute 0.012445 is 3.8% of average load 0.330090 LDB: TIME 71863.9 LOAD: AVG 0.33009 MAX 0.359476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71863.9 LOAD: AVG 0.33009 MAX 0.359476 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71863.9 LOAD: AVG 0.33009 MAX 0.349301 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71863.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71863.9 PRESSURE: 46108500 -422.841 356.825 -47.5324 356.825 -835.479 172.642 -47.5324 172.642 -20.8848 GPRESSURE: 46108500 -293.557 142.148 20.1238 429.96 -711.036 272.805 87.3477 79.0896 -149.209 PRESSAVG: 46108500 68.3906 30.7509 82.2423 30.7509 -15.8254 -78.3956 82.2423 -78.3956 -14.1379 GPRESSAVG: 46108500 71.0459 31.397 81.9652 30.804 -16.5759 -77.6237 79.572 -76.6721 -14.1816 TIMING: 46108500 CPU: 71865.3, 0.00982664/step Wall: 71865.3, 0.00982664/step, 10.6223 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46108500 1944.4865 10358.0605 6927.9893 84.1580 -81771.1160 720.6383 0.0000 0.0000 24573.8358 -37161.9477 312.2875 -61735.7835 -36992.4349 310.0426 -426.4018 -384.6010 351365.3699 12.8091 13.4294 PRESSURE: 46109000 292.056 241.825 33.4305 241.825 -218.486 69.2514 33.4305 69.2514 -171.982 GPRESSURE: 46109000 390.017 357.543 16.5764 395.103 -168.532 132.454 -130.386 -18.4184 -202.204 PRESSAVG: 46109000 34.4974 -6.67383 15.3717 -6.67383 -36.7558 64.6532 15.3717 64.6532 -5.7049 GPRESSAVG: 46109000 33.8957 -8.10856 15.6361 -4.35055 -36.6464 65.7216 16.3135 64.5973 -4.58154 TIMING: 46109000 CPU: 71870.2, 0.00982006/step Wall: 71870.2, 0.00982006/step, 10.6138 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46109000 1893.9478 10436.5575 6922.0659 99.9413 -81522.5910 630.3616 0.0000 0.0000 24466.4719 -37073.2450 310.9231 -61539.7170 -36905.0664 310.3914 -32.8037 6.4268 348985.2000 -2.6544 -2.4441 PRESSURE: 46109500 259.335 37.6569 289.583 37.6569 549.014 -24.9239 289.583 -24.9239 57.9061 GPRESSURE: 46109500 216.532 -122.224 380.437 -101.438 727.719 50.3756 152.476 -95.6982 -37.8107 PRESSAVG: 46109500 -55.8259 -1.57731 38.0511 -1.57731 64.719 54.6704 38.0511 54.6704 4.81788 GPRESSAVG: 46109500 -55.0889 -1.17998 38.2925 -2.23657 64.9414 53.9447 37.2024 52.7367 6.45019 TIMING: 46109500 CPU: 71875, 0.00971998/step Wall: 71875, 0.00971998/step, 10.5043 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46109500 1917.9948 10427.5615 6989.9737 97.7989 -81795.9356 924.7246 0.0000 0.0000 24400.7779 -37037.1042 310.0883 -61437.8821 -36861.7660 311.0130 288.7515 302.1466 350478.7313 4.5703 5.4342 LDB: ============= START OF LOAD BALANCING ============== 71879.2 LDB: ============== END OF LOAD BALANCING =============== 71879.2 LDB: =============== DONE WITH MIGRATION ================ 71879.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71879.6 LDB: Largest compute 140 load 0.044369 is 13.5% of average load 0.328865 LDB: Average compute 0.012434 is 3.8% of average load 0.328865 LDB: TIME 71879.6 LOAD: AVG 0.328865 MAX 0.358229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71879.6 LOAD: AVG 0.328865 MAX 0.358229 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71879.6 LOAD: AVG 0.328865 MAX 0.348126 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71879.6 LDB: =============== DONE WITH MIGRATION ================ 71879.6 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 PRESSURE: 46110000 124.334 -43.2601 51.3221 -43.2601 570.553 202.294 51.3221 202.294 504.879 GPRESSURE: 46110000 175.697 89.7084 -25.2144 -169.019 566.733 217.378 -29.3253 129.347 440.662 PRESSAVG: 46110000 -66.2313 5.86675 14.8953 5.86675 21.7882 -9.09757 14.8953 -9.09757 -27.2529 GPRESSAVG: 46110000 -66.1379 5.62491 14.0501 5.69257 22.3215 -9.4239 16.2353 -7.57022 -27.1057 TIMING: 46110000 CPU: 71879.9, 0.00980616/step Wall: 71879.9, 0.00980616/step, 10.5961 hours remaining, 3951.605469 MB of memory 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 1872.3747 10496.5567 6894.6391 100.7703 -81777.7154 803.1851 0.0000 0.0000 24559.6258 -37050.5636 312.1069 -61610.1894 -36879.2771 310.6362 399.9221 394.3641 349595.3872 -23.8987 -23.6407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46110000 WRITING VELOCITIES TO RESTART FILE AT STEP 46110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46110500 -37.5089 -234.411 252.135 -234.411 -269.433 -223.952 252.135 -223.952 414.988 GPRESSURE: 46110500 -21.9774 -278.274 218.596 -56.6328 -261.27 -199.413 106.803 -209.457 355.791 PRESSAVG: 46110500 -119.787 -24.5059 75.2319 -24.5059 37.5624 -17.3757 75.2319 -17.3757 -10.015 GPRESSAVG: 46110500 -120.921 -24.8043 74.6981 -24.1366 37.3753 -15.2258 75.5579 -18.5745 -11.4719 TIMING: 46110500 CPU: 71884.8, 0.00980641/step Wall: 71884.8, 0.00980641/step, 10.595 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46110500 1843.4216 10429.5753 6863.7203 85.0157 -81472.6287 656.3773 0.0000 0.0000 24446.0597 -37148.4589 310.6637 -61594.5186 -36964.1300 310.7652 36.0155 24.1812 349922.4520 -30.7465 -31.6725 PRESSURE: 46111000 -898.506 61.0789 273.634 61.0789 -277.397 -402.16 273.634 -402.16 -225.93 GPRESSURE: 46111000 -853.573 59.1168 241.539 -49.3712 -143.469 -314.201 239.165 -185.312 -341.135 PRESSAVG: 46111000 -47.7575 17.7405 39.2214 17.7405 16.076 -12.8962 39.2214 -12.8962 15.469 GPRESSAVG: 46111000 -47.5491 18.1432 39.1687 18.1938 15.0319 -11.6152 38.2803 -13.936 16.0818 TIMING: 46111000 CPU: 71889.7, 0.00969422/step Wall: 71889.7, 0.00969422/step, 10.4724 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46111000 1920.8371 10566.4020 6873.5272 88.5669 -81155.6676 420.6309 0.0000 0.0000 24314.0654 -36971.6380 308.9863 -61285.7034 -36799.2170 310.4526 -467.2778 -446.0589 349487.4482 -5.4042 -5.4785 LDB: ============= START OF LOAD BALANCING ============== 71894.8 LDB: ============== END OF LOAD BALANCING =============== 71894.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71894.8 LDB: ============= START OF LOAD BALANCING ============== 71895.2 LDB: Largest compute 95 load 0.043458 is 13.2% of average load 0.330035 LDB: Average compute 0.012482 is 3.8% of average load 0.330035 LDB: TIME 71895.2 LOAD: AVG 0.330035 MAX 0.360249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71895.2 LOAD: AVG 0.330035 MAX 0.360249 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71895.2 LOAD: AVG 0.330035 MAX 0.348951 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71895.2 LDB: =============== DONE WITH MIGRATION ================ 71895.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46111500 -208.458 -74.2191 83.9971 -74.2191 -200.814 -57.8355 83.9971 -57.8355 153.244 GPRESSURE: 46111500 -95.0518 63.0721 -24.5851 63.9124 -101.648 51.2241 -72.7418 -130.456 43.62 PRESSAVG: 46111500 -27.5712 36.4845 76.1356 36.4845 39.9723 -25.9862 76.1356 -25.9862 7.55477 GPRESSAVG: 46111500 -26.8427 36.4824 76.7646 35.2141 37.5838 -28.6915 78.2344 -25.1953 8.84103 TIMING: 46111500 CPU: 71894.6, 0.00979508/step Wall: 71894.6, 0.00979508/step, 10.58 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46111500 1926.4478 10536.4769 6861.9781 89.0528 -81665.5139 670.6575 0.0000 0.0000 24434.2163 -37146.6845 310.5132 -61580.9008 -36962.0700 310.4569 -85.3424 -51.0266 348929.5206 6.6520 6.5274 PRESSURE: 46112000 64.7206 8.17285 249.88 8.17285 -289.754 36.6924 249.88 36.6924 3.5212 GPRESSURE: 46112000 -29.6362 -78.0171 113.743 -93.778 -142.05 -40.3432 109.004 144.713 -41.9522 PRESSAVG: 46112000 -12.2992 29.9029 15.557 29.9029 -8.10711 -31.1538 15.557 -31.1538 7.56193 GPRESSAVG: 46112000 -13.4595 28.0201 15.1378 30.7988 -4.07107 -28.3228 17.0594 -32.3503 6.13398 TIMING: 46112000 CPU: 71899.4, 0.00969606/step Wall: 71899.4, 0.00969606/step, 10.4717 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46112000 1905.4251 10433.6797 6891.8726 87.1139 -81460.8904 705.5320 0.0000 0.0000 24467.4297 -36969.8373 310.9353 -61437.2671 -36795.8998 310.6742 -73.8374 -71.2127 351088.9353 -4.2814 -3.7989 PRESSURE: 46112500 19.9459 265.835 -25.6115 265.835 -150.276 -252.381 -25.6115 -252.381 105.634 GPRESSURE: 46112500 55.9857 266.385 -78.7842 241.554 -81.1558 -281.404 57.6338 -370.798 70.7843 PRESSAVG: 46112500 31.9589 17.1017 -9.30006 17.1017 65.2564 -16.4539 -9.30006 -16.4539 24.547 GPRESSAVG: 46112500 32.3993 18.7954 -7.14075 15.3416 64.1253 -17.6525 -10.2055 -17.4029 24.3146 TIMING: 46112500 CPU: 71904.3, 0.00968145/step Wall: 71904.3, 0.00968145/step, 10.4546 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46112500 1911.3533 10416.9038 6938.3949 85.2286 -81701.1209 864.6250 0.0000 0.0000 24346.0539 -37138.5615 309.3928 -61484.6153 -36964.5464 311.1360 -8.2320 15.2047 350685.5485 40.5874 40.2797 LDB: ============= START OF LOAD BALANCING ============== 71910.3 LDB: ============== END OF LOAD BALANCING =============== 71910.3 LDB: =============== DONE WITH MIGRATION ================ 71910.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71910.7 LDB: Largest compute 98 load 0.045504 is 13.8% of average load 0.330513 LDB: Average compute 0.012426 is 3.8% of average load 0.330513 LDB: TIME 71910.7 LOAD: AVG 0.330513 MAX 0.357937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71910.7 LOAD: AVG 0.330513 MAX 0.357937 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71910.7 LOAD: AVG 0.330513 MAX 0.349436 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71910.7 LDB: =============== DONE WITH MIGRATION ================ 71910.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46113000 -178.425 -49.1492 185.4 -49.1492 192.215 438.784 185.4 438.784 841.002 GPRESSURE: 46113000 -190.448 -155.683 197.079 -158.025 288.738 211.78 401.643 452.524 791.831 PRESSAVG: 46113000 -60.5253 14.7155 33.641 14.7155 6.54239 -20.4546 33.641 -20.4546 15.1379 GPRESSAVG: 46113000 -60.6201 10.0303 34.1237 16.7621 7.15222 -19.0315 33.9218 -18.9969 15.6597 TIMING: 46113000 CPU: 71909.1, 0.00973816/step Wall: 71909.1, 0.00973816/step, 10.5145 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46113000 1917.4551 10496.1691 6912.9327 93.7873 -81439.8657 640.8792 0.0000 0.0000 24541.1633 -36837.4791 311.8723 -61378.6424 -36660.2454 310.3989 284.9306 296.7067 350375.7447 -12.9484 -12.6027 PRESSURE: 46113500 -228.088 -229.901 101.923 -229.901 -212.697 -0.893999 101.923 -0.893999 445.881 GPRESSURE: 46113500 -191.302 -32.5432 7.94317 -221.187 -197.028 124.209 -73.2879 -22.4868 375.357 PRESSAVG: 46113500 -30.7158 15.9998 32.2434 15.9998 7.50415 32.307 32.2434 32.307 2.35362 GPRESSAVG: 46113500 -31.6651 17.1079 29.318 16.2481 5.82504 32.1768 31.7551 34.8492 2.52639 TIMING: 46113500 CPU: 71914, 0.0097071/step Wall: 71914, 0.0097071/step, 10.4796 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46113500 1885.3570 10542.2403 6934.1655 80.9132 -81472.2907 658.1262 0.0000 0.0000 24352.9758 -37018.5128 309.4808 -61371.4885 -36838.3624 310.8669 1.6988 -4.3242 351146.0435 -6.9527 -7.7712 PRESSURE: 46114000 -267.044 246.429 99.0366 246.429 -254.862 -144.611 99.0366 -144.611 91.9285 GPRESSURE: 46114000 -204.946 123.948 190.854 275.102 -313.098 68.1649 -46.4893 -100.56 128.827 PRESSAVG: 46114000 12.5417 29.9493 -12.2992 29.9493 -2.99973 19.5143 -12.2992 19.5143 23.5497 GPRESSAVG: 46114000 14.7983 29.3164 -11.5846 30.4202 -3.81107 18.8571 -11.9927 17.9963 23.4504 TIMING: 46114000 CPU: 71918.9, 0.0097274/step Wall: 71918.9, 0.0097274/step, 10.5002 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46114000 1942.5062 10451.0265 6933.3741 87.6654 -81612.0465 778.8005 0.0000 0.0000 24496.8978 -36921.7760 311.3098 -61418.6737 -36736.5469 310.9457 -143.3259 -129.7390 350900.4902 11.0306 11.4792 PRESSURE: 46114500 96.1373 -207.013 -126.941 -207.013 -81.4075 25.2618 -126.941 25.2618 387.774 GPRESSURE: 46114500 115.215 -227.792 -53.5363 -96.435 7.19533 -24.7142 -179.558 38.2547 317.632 PRESSAVG: 46114500 53.4962 -13.4836 48.1267 -13.4836 -75.0534 61.6774 48.1267 61.6774 -25.7006 GPRESSAVG: 46114500 53.4342 -14.5387 47.2381 -12.7612 -74.6255 61.3494 47.4942 60.2054 -26.458 TIMING: 46114500 CPU: 71923.7, 0.00969669/step Wall: 71923.7, 0.00969669/step, 10.4657 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46114500 1858.9481 10621.5871 6860.8252 91.2019 -81488.9289 764.0900 0.0000 0.0000 24450.8624 -36841.4142 310.7247 -61292.2766 -36663.5844 310.6911 134.1681 146.6806 352161.7630 -15.7526 -15.8831 LDB: ============= START OF LOAD BALANCING ============== 71925.9 LDB: ============== END OF LOAD BALANCING =============== 71925.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71925.9 LDB: ============= START OF LOAD BALANCING ============== 71926.3 LDB: Largest compute 2504 load 0.043311 is 13.1% of average load 0.329880 LDB: Average compute 0.012383 is 3.8% of average load 0.329880 LDB: TIME 71926.3 LOAD: AVG 0.32988 MAX 0.348925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71926.3 LOAD: AVG 0.32988 MAX 0.348925 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71926.3 LOAD: AVG 0.32988 MAX 0.348925 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71926.3 LDB: =============== DONE WITH MIGRATION ================ 71926.3 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 163.535 234.217 -92.1462 234.217 -114.897 -284.973 -92.1462 -284.973 -325.967 GPRESSURE: 46115000 151.037 84.3363 -203.861 -37.8605 -129.838 -299.526 -24.0535 -195.528 -233.798 PRESSAVG: 46115000 -6.29532 -35.296 -4.98718 -35.296 -11.132 -2.33729 -4.98718 -2.33729 -23.7197 GPRESSAVG: 46115000 -5.89456 -33.862 -5.33728 -34.7659 -10.3667 -2.60997 -4.78055 -2.66454 -25.0295 TIMING: 46115000 CPU: 71928.7, 0.00995686/step Wall: 71928.7, 0.00995686/step, 10.7451 hours remaining, 3951.605469 MB of memory 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 1894.0161 10569.3710 6807.1463 100.6062 -81559.0520 648.9332 0.0000 0.0000 24472.0924 -37066.8868 310.9945 -61538.9792 -36888.8687 310.4240 -92.4428 -70.8664 350403.5067 -13.7157 -13.7636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46115000 PRESSURE: 46115500 679.383 445.306 228.344 445.306 447.959 190.53 228.344 190.53 -443.662 GPRESSURE: 46115500 679.403 414.012 185.446 262.067 454.23 101.357 244.594 229.63 -359.299 PRESSAVG: 46115500 29.4147 -23.8221 52.4429 -23.8221 27.9668 22.5208 52.4429 22.5208 -8.68801 GPRESSAVG: 46115500 30.2869 -23.3425 53.6985 -24.6037 26.9993 22.9301 52.7747 22.2648 -7.90953 TIMING: 46115500 CPU: 71933.5, 0.00961516/step Wall: 71933.5, 0.00961516/step, 10.375 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46115500 1913.6120 10323.9477 6848.4849 102.5978 -81164.5926 529.9527 0.0000 0.0000 24509.7385 -36936.2589 311.4729 -61445.9975 -36751.3305 310.7161 227.8932 258.1114 349588.7662 16.2312 16.4589 PRESSURE: 46116000 60.3845 -116.655 -402.694 -116.655 164.502 -384.603 -402.694 -384.603 453.465 GPRESSURE: 46116000 96.6189 -315.76 -293.873 -92.246 220.089 -262.526 -196.814 -482.341 432.221 PRESSAVG: 46116000 27.1644 18.3706 -12.5462 18.3706 -15.7749 -49.2937 -12.5462 -49.2937 -26.7947 GPRESSAVG: 46116000 26.6922 17.2304 -10.2617 20.7413 -15.2166 -49.4141 -12.2264 -48.9989 -27.1669 TIMING: 46116000 CPU: 71938.3, 0.00964703/step Wall: 71938.3, 0.00964703/step, 10.4081 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46116000 1901.8881 10488.8032 6890.8549 89.9357 -81470.7968 676.8572 0.0000 0.0000 24577.0157 -36845.4421 312.3279 -61422.4578 -36678.9714 311.0187 226.1170 249.6427 349777.5181 -5.1350 -5.2304 LDB: ============= START OF LOAD BALANCING ============== 71941.5 LDB: ============== END OF LOAD BALANCING =============== 71941.5 LDB: =============== DONE WITH MIGRATION ================ 71941.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71941.8 LDB: Largest compute 2548 load 0.047415 is 14.4% of average load 0.328447 LDB: Average compute 0.012403 is 3.8% of average load 0.328447 LDB: TIME 71941.9 LOAD: AVG 0.328447 MAX 0.350393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71941.9 LOAD: AVG 0.328447 MAX 0.350393 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71941.9 LOAD: AVG 0.328447 MAX 0.346801 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71941.9 LDB: =============== DONE WITH MIGRATION ================ 71941.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46116500 248.898 -113.33 -206.589 -113.33 12.7049 130.365 -206.589 130.365 147.921 GPRESSURE: 46116500 285.091 -128.008 -141.355 -134.507 33.9142 209.624 -182.549 144.319 123.133 PRESSAVG: 46116500 26.4719 -64.0871 0.801374 -64.0871 12.1526 -7.23793 0.801374 -7.23793 -6.73947 GPRESSAVG: 46116500 26.5237 -64.6789 0.759047 -66.2527 10.0943 -6.44033 -1.19456 -8.78412 -6.58222 TIMING: 46116500 CPU: 71943.2, 0.00968515/step Wall: 71943.2, 0.00968515/step, 10.4479 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46116500 1902.2744 10413.7655 6873.4490 98.5792 -81206.4260 589.6654 0.0000 0.0000 24588.3164 -36740.3761 312.4715 -61328.6925 -36561.5471 312.6725 136.5079 147.3794 350193.4524 10.6283 10.0119 PRESSURE: 46117000 786.575 38.0219 -306.663 38.0219 410.489 12.9648 -306.663 12.9648 68.5392 GPRESSURE: 46117000 799.957 -167.955 -160.545 -21.9433 481.378 215.054 -150.951 -6.47655 83.0571 PRESSAVG: 46117000 -26.2314 -36.5638 -43.3158 -36.5638 2.22559 32.6918 -43.3158 32.6918 -15.7215 GPRESSAVG: 46117000 -26.9841 -35.8651 -43.1422 -36.5634 0.0545889 30.4803 -44.3674 32.7627 -14.1708 TIMING: 46117000 CPU: 71948, 0.0097312/step Wall: 71948, 0.0097312/step, 10.4962 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46117000 1934.9116 10444.8956 6825.6062 91.1916 -81652.5387 887.3899 0.0000 0.0000 24542.4257 -36926.1180 311.8883 -61468.5437 -36745.6014 312.0903 421.8679 454.7974 350529.7566 -13.2424 -13.7001 PRESSURE: 46117500 80.4555 161.665 47.0962 161.665 254.044 -81.1759 47.0962 -81.1759 383.558 GPRESSURE: 46117500 189.169 45.6937 90.923 81.1094 268.47 98.0184 83.9287 -47.8428 295.647 PRESSAVG: 46117500 -93.9871 -27.6749 9.01022 -27.6749 67.6546 24.8105 9.01022 24.8105 5.45678 GPRESSAVG: 46117500 -95.9307 -28.6357 8.23983 -29.7573 68.9046 26.0321 9.42031 25.0946 3.45344 TIMING: 46117500 CPU: 71952.9, 0.00978866/step Wall: 71952.9, 0.00978866/step, 10.5568 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46117500 1867.5742 10595.3852 6858.6553 98.2406 -81345.5700 799.3553 0.0000 0.0000 24570.3006 -36556.0588 312.2426 -61126.3594 -36381.8440 312.1865 239.3525 251.0952 351256.0401 -6.9586 -7.8576 LDB: ============= START OF LOAD BALANCING ============== 71957.1 LDB: ============== END OF LOAD BALANCING =============== 71957.1 LDB: =============== DONE WITH MIGRATION ================ 71957.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71957.5 LDB: Largest compute 2522 load 0.042663 is 13.0% of average load 0.328725 LDB: Average compute 0.012426 is 3.8% of average load 0.328725 LDB: TIME 71957.5 LOAD: AVG 0.328725 MAX 0.352006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71957.5 LOAD: AVG 0.328725 MAX 0.352006 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71957.5 LOAD: AVG 0.328725 MAX 0.348277 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71957.5 LDB: =============== DONE WITH MIGRATION ================ 71957.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46118000 585.303 -27.3748 -318.993 -27.3748 511.522 105.72 -318.993 105.72 243.118 GPRESSURE: 46118000 610.595 -16.2315 -241.404 39.3822 510.535 -53.1276 -550.15 236.199 333.201 PRESSAVG: 46118000 28.0576 -8.6543 -18.0251 -8.6543 28.3675 -19.7801 -18.0251 -19.7801 25.3099 GPRESSAVG: 46118000 27.4304 -8.64427 -17.3273 -9.89772 28.4738 -19.5709 -17.6332 -20.8139 25.4179 TIMING: 46118000 CPU: 71957.8, 0.00982664/step Wall: 71957.8, 0.00982664/step, 10.5964 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46118000 1912.1467 10502.8616 6884.3767 89.2842 -81433.1061 746.0191 0.0000 0.0000 24586.7788 -36711.6390 312.4520 -61298.4178 -36537.3203 312.8978 446.6479 484.7771 349930.9481 27.2450 27.1074 PRESSURE: 46118500 -788.927 220.631 -36.9843 220.631 -87.6485 158.055 -36.9843 158.055 -54.1297 GPRESSURE: 46118500 -725.846 69.4916 -66.9695 144.146 -73.101 232.497 116.208 314.237 -71.4867 PRESSAVG: 46118500 -18.7223 -27.2686 -15.0664 -27.2686 3.52336 -5.27536 -15.0664 -5.27536 13.2941 GPRESSAVG: 46118500 -18.0428 -27.9742 -15.2849 -28.1331 4.13528 -5.99634 -15.0737 -6.11998 11.9929 TIMING: 46118500 CPU: 71962.7, 0.00974997/step Wall: 71962.7, 0.00974997/step, 10.5124 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46118500 2004.3949 10511.7739 6899.6680 98.9184 -81193.2792 456.2305 0.0000 0.0000 24233.9887 -36988.3048 307.9687 -61222.2935 -36805.1377 310.7428 -310.2352 -290.1446 350584.5689 -0.6350 -0.6382 PRESSURE: 46119000 -247.393 -74.4215 272.648 -74.4215 -410.286 -332.013 272.648 -332.013 -714.349 GPRESSURE: 46119000 -328.223 -314.082 371.858 -128.841 -327.697 -313.303 -25.6971 -90.2919 -677.332 PRESSAVG: 46119000 -54.955 44.8015 -65.5323 44.8015 50.8018 59.6505 -65.5323 59.6505 -22.012 GPRESSAVG: 46119000 -54.5937 45.5897 -66.4845 45.1836 49.5899 59.2544 -64.9854 61.3966 -21.1191 TIMING: 46119000 CPU: 71967.5, 0.00963829/step Wall: 71967.5, 0.00963829/step, 10.3906 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46119000 1889.1820 10318.3699 6842.5969 94.2107 -80853.4705 326.1564 0.0000 0.0000 24248.9364 -37134.0182 308.1586 -61382.9546 -36963.4433 309.7816 -457.3424 -444.4172 350302.4925 -8.7217 -8.7076 LDB: ============= START OF LOAD BALANCING ============== 71972.6 LDB: ============== END OF LOAD BALANCING =============== 71972.6 LDB: =============== DONE WITH MIGRATION ================ 71972.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71973 LDB: Largest compute 2548 load 0.043162 is 13.1% of average load 0.330114 LDB: Average compute 0.012427 is 3.8% of average load 0.330114 LDB: TIME 71973 LOAD: AVG 0.330114 MAX 0.353167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71973 LOAD: AVG 0.330114 MAX 0.353167 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71973 LOAD: AVG 0.330114 MAX 0.349106 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71973 LDB: =============== DONE WITH MIGRATION ================ 71973 Info: useSync: 1 useProxySync: 0 PRESSURE: 46119500 -22.2249 -45.3218 127.473 -45.3218 112.166 -69.6159 127.473 -69.6159 -511.112 GPRESSURE: 46119500 -30.6706 27.2352 163.92 -207.653 -15.0913 -7.74777 176.754 -97.2834 -290.473 PRESSAVG: 46119500 -28.1907 -21.6338 -54.5234 -21.6338 -10.1059 44.3875 -54.5234 44.3875 -40.616 GPRESSAVG: 46119500 -27.4172 -20.4476 -53.9655 -23.1181 -10.6181 43.8846 -55.9715 41.587 -42.3147 TIMING: 46119500 CPU: 71972.4, 0.00973017/step Wall: 71972.4, 0.00973017/step, 10.4883 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46119500 1917.1541 10388.8574 6892.7239 82.9051 -81380.6163 608.2804 0.0000 0.0000 24333.8267 -37156.8686 309.2374 -61490.6953 -36978.4226 309.2231 -140.3903 -112.0784 349346.1396 -26.3042 -26.7833 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 -173.036 -111.542 -245.68 -111.542 8.25981 -158.949 -245.68 -158.949 230.83 GPRESSURE: 46120000 -144.737 -204.605 -207.739 -160.53 22.3144 3.98027 -396.872 -239.849 272.146 PRESSAVG: 46120000 -10.6976 -21.4908 -39.5125 -21.4908 17.9353 1.27736 -39.5125 1.27736 28.9424 GPRESSAVG: 46120000 -9.86536 -21.133 -40.4044 -19.8754 18.749 2.13003 -39.5996 3.51805 29.1948 TIMING: 46120000 CPU: 71977.3, 0.00981204/step Wall: 71977.3, 0.00981204/step, 10.5752 hours remaining, 3951.605469 MB of memory 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 1942.4933 10331.0507 6911.3259 85.2170 -81446.1667 639.9473 0.0000 0.0000 24490.9804 -37045.1520 311.2346 -61536.1324 -36868.7108 309.9660 22.0179 49.9080 349190.2773 12.0600 12.6928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46120000 PRESSURE: 46120500 -137.634 -2.66096 62.6777 -2.66096 -297.917 -357.654 62.6777 -357.654 512.706 GPRESSURE: 46120500 18.8493 193.142 58.5606 -94.8669 -186.872 -419.959 -9.99564 -206.915 291.887 PRESSAVG: 46120500 -27.9417 -46.7705 9.83825 -46.7705 -41.7252 1.86391 9.83825 1.86391 -8.02427 GPRESSAVG: 46120500 -27.3749 -46.4386 10.0998 -47.3712 -40.8132 0.999895 10.1275 -1.00735 -8.90023 TIMING: 46120500 CPU: 71982.2, 0.00987364/step Wall: 71982.2, 0.00987364/step, 10.6402 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46120500 1904.0696 10381.0246 6830.7524 90.5602 -81389.0195 522.2911 0.0000 0.0000 24267.4882 -37392.8333 308.3944 -61660.3216 -37207.0379 309.6118 25.7182 41.2879 351010.6550 -25.8970 -25.6961 LDB: ============= START OF LOAD BALANCING ============== 71988.3 LDB: ============== END OF LOAD BALANCING =============== 71988.3 LDB: =============== DONE WITH MIGRATION ================ 71988.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71988.7 LDB: Largest compute 95 load 0.044977 is 13.6% of average load 0.329531 LDB: Average compute 0.012444 is 3.8% of average load 0.329531 LDB: TIME 71988.8 LOAD: AVG 0.329531 MAX 0.36363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 71988.8 LOAD: AVG 0.329531 MAX 0.36363 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 71988.8 LOAD: AVG 0.329531 MAX 0.349073 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 71988.8 LDB: =============== DONE WITH MIGRATION ================ 71988.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46121000 -697.718 24.2727 178.519 24.2727 -701.942 -215.1 178.519 -215.1 -348.329 GPRESSURE: 46121000 -628.228 50.5751 133.272 174.222 -664.475 3.11705 204.294 -97.7672 -442.323 PRESSAVG: 46121000 -2.68995 13.0408 53.5704 13.0408 -17.9406 -12.8124 53.5704 -12.8124 -12.1974 GPRESSAVG: 46121000 -5.40593 12.3821 53.3046 13.4923 -18.4716 -12.1977 52.8923 -10.4741 -11.434 TIMING: 46121000 CPU: 71987.1, 0.00983513/step Wall: 71987.1, 0.00983513/step, 10.5974 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46121000 1990.5691 10386.2617 6882.4156 101.9308 -81165.3399 373.1387 0.0000 0.0000 24255.6804 -37175.3437 308.2443 -61431.0241 -36991.9445 309.3706 -582.6633 -578.3417 351234.9913 -10.9426 -11.7705 PRESSURE: 46121500 676.714 68.7338 -285.862 68.7338 774.744 -83.4386 -285.862 -83.4386 824.709 GPRESSURE: 46121500 582.161 -133.859 -172.036 40.4796 847.587 22.4488 -253.419 -52.5313 849.468 PRESSAVG: 46121500 15.7004 34.4215 52.5289 34.4215 -26.3554 21.4841 52.5289 21.4841 -3.06128 GPRESSAVG: 46121500 14.9817 34.3226 52.2572 34.6518 -26.5592 22.201 53.7839 23.3409 -3.34263 TIMING: 46121500 CPU: 71992, 0.00976478/step Wall: 71992, 0.00976478/step, 10.5202 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46121500 1877.1749 10285.2991 6812.7846 91.2559 -81705.2288 900.4122 0.0000 0.0000 24191.4358 -37546.8663 307.4279 -61738.3020 -37379.1638 309.2069 758.7224 759.7389 349614.7685 -4.5721 -4.9734 PRESSURE: 46122000 -286.282 -73.9809 3.97901 -73.9809 -227.932 -98.7987 3.97901 -98.7987 151.888 GPRESSURE: 46122000 -96.6243 -148.615 53.9483 64.59 -280.278 -72.2289 245.206 -216.498 118.676 PRESSAVG: 46122000 37.8462 -31.2345 27.59 -31.2345 3.96427 -35.7214 27.59 -35.7214 -10.5834 GPRESSAVG: 46122000 38.7174 -31.642 27.4452 -32.4909 2.54064 -36.7971 24.9926 -36.8887 -9.16078 TIMING: 46122000 CPU: 71996.9, 0.00970231/step Wall: 71996.9, 0.00970231/step, 10.4515 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46122000 1861.4460 10346.6917 6877.5539 80.3005 -81541.9663 716.3237 0.0000 0.0000 24450.2504 -37209.3999 310.7170 -61659.6503 -37033.0120 308.7713 -120.7751 -86.0756 350581.3494 10.4090 10.6991 PRESSURE: 46122500 421.746 187.428 -236.12 187.428 339.247 1.28987 -236.12 1.28987 -18.0358 GPRESSURE: 46122500 400.797 199.94 -258.625 185.428 383.052 87.6334 -277.998 13.2528 37.9268 PRESSAVG: 46122500 -15.5817 -2.20244 22.9759 -2.20244 -11.533 -49.0794 22.9759 -49.0794 -17.9308 GPRESSAVG: 46122500 -16.5918 -2.48589 22.6525 -1.45255 -9.01757 -49.8474 25.7105 -49.9059 -17.8836 TIMING: 46122500 CPU: 72001.7, 0.00965943/step Wall: 72001.7, 0.00965943/step, 10.404 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46122500 1855.2330 10263.2942 6843.4572 84.5057 -81489.4538 802.2219 0.0000 0.0000 24814.7618 -36825.9801 315.3492 -61640.7419 -36636.9422 309.9235 247.6525 273.9251 351051.6541 -15.0151 -14.4976 LDB: ============= START OF LOAD BALANCING ============== 72003.9 LDB: ============== END OF LOAD BALANCING =============== 72003.9 LDB: =============== DONE WITH MIGRATION ================ 72003.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72004.3 LDB: Largest compute 2613 load 0.043594 is 13.2% of average load 0.330796 LDB: Average compute 0.012417 is 3.8% of average load 0.330796 LDB: TIME 72004.3 LOAD: AVG 0.330796 MAX 0.351404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72004.3 LOAD: AVG 0.330796 MAX 0.351404 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72004.3 LOAD: AVG 0.330796 MAX 0.349777 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72004.3 LDB: =============== DONE WITH MIGRATION ================ 72004.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46123000 515.36 -68.0326 256.542 -68.0326 159.285 -165.52 256.542 -165.52 -231.336 GPRESSURE: 46123000 487.818 -159.297 -3.45469 -185.814 168.716 -262.606 73.9792 -166.087 -141.649 PRESSAVG: 46123000 -13.1737 0.641372 18.8618 0.641372 21.8609 15.7681 18.8618 15.7681 0.512254 GPRESSAVG: 46123000 -13.3254 2.64693 18.081 -0.177449 20.4883 14.8301 19.5559 14.067 -0.0648125 TIMING: 46123000 CPU: 72006.6, 0.00968208/step Wall: 72006.6, 0.00968208/step, 10.4271 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46123000 1890.5374 10398.5441 6847.5807 84.9504 -81522.1396 826.4331 0.0000 0.0000 24550.1157 -36923.9782 311.9861 -61474.0939 -36738.0283 311.5345 147.7698 171.6284 349487.2363 3.0665 2.3660 PRESSURE: 46123500 210.451 36.8567 -347.028 36.8567 -720.941 107.278 -347.028 107.278 251.085 GPRESSURE: 46123500 237.657 85.3725 -436.181 18.8673 -566.242 155.949 -340.426 32.8032 178.641 PRESSAVG: 46123500 -28.2174 -29.4317 12.0499 -29.4317 -40.3644 27.7238 12.0499 27.7238 -9.48052 GPRESSAVG: 46123500 -29.2831 -29.992 13.7872 -28.5191 -39.0316 29.7141 10.781 28.9911 -9.01465 TIMING: 46123500 CPU: 72011.4, 0.00970298/step Wall: 72011.4, 0.00970298/step, 10.4482 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46123500 1925.6773 10562.3606 6893.4672 96.5524 -81174.4217 662.6951 0.0000 0.0000 24429.6215 -36604.0475 310.4548 -61033.6690 -36421.7717 311.3938 -86.4682 -49.9812 351597.9614 -26.0208 -25.7765 PRESSURE: 46124000 -136.229 105.556 50.589 105.556 -328.659 274.32 50.589 274.32 -519.382 GPRESSURE: 46124000 -21.5934 -135.695 120.709 105.301 -399.108 291.595 -45.3911 126.054 -537.467 PRESSAVG: 46124000 38.0582 10.1078 12.8772 10.1078 -56.13 -3.12363 12.8772 -3.12363 15.1851 GPRESSAVG: 46124000 38.5527 10.1386 12.6717 10.0026 -57.8028 -1.51702 12.3283 -4.64574 16.1774 TIMING: 46124000 CPU: 72016.2, 0.00964994/step Wall: 72016.2, 0.00964994/step, 10.3898 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46124000 1933.1317 10477.1572 6845.7339 89.8676 -81390.3823 553.5664 0.0000 0.0000 24761.9427 -36728.9827 314.6780 -61490.9254 -36540.7144 312.1614 -328.0899 -319.3897 350657.5088 -0.9622 -1.0242 LDB: ============= START OF LOAD BALANCING ============== 72019.4 LDB: ============== END OF LOAD BALANCING =============== 72019.4 LDB: =============== DONE WITH MIGRATION ================ 72019.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72019.8 LDB: Largest compute 95 load 0.047377 is 14.4% of average load 0.329230 LDB: Average compute 0.012417 is 3.8% of average load 0.329230 LDB: TIME 72019.8 LOAD: AVG 0.32923 MAX 0.35482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72019.8 LOAD: AVG 0.32923 MAX 0.35482 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72019.8 LOAD: AVG 0.32923 MAX 0.347689 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72019.8 LDB: =============== DONE WITH MIGRATION ================ 72019.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46124500 48.277 -193.556 188.59 -193.556 289.109 217.082 188.59 217.082 -218.343 GPRESSURE: 46124500 102.771 -161.142 152.269 -230.916 215.048 236.695 317.071 241.763 -139.53 PRESSAVG: 46124500 20.1828 -28.2227 51.7181 -28.2227 -31.8019 17.1084 51.7181 17.1084 33.7036 GPRESSAVG: 46124500 19.1742 -27.1265 51.0401 -30.072 -30.2708 17.1335 50.0735 17.6016 34.398 TIMING: 46124500 CPU: 72021, 0.00963267/step Wall: 72021, 0.00963267/step, 10.3698 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46124500 1922.5385 10469.3916 6847.8575 88.0151 -81068.0801 577.9848 0.0000 0.0000 24321.3792 -36840.9135 309.0793 -61162.2927 -36668.3492 311.6029 39.6812 59.4294 351024.5074 7.3615 7.7671 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 39.9279 385.36 252.661 385.36 268.484 -158.924 252.661 -158.924 317.115 GPRESSURE: 46125000 163.982 416.848 297.06 483.096 365.769 -212.338 136.923 -48.8428 141.348 PRESSAVG: 46125000 8.06967 -8.25604 36.787 -8.25604 -41.8601 63.893 36.787 63.893 -5.69224 GPRESSAVG: 46125000 8.45917 -8.71359 36.6775 -9.18078 -43.5775 65.1692 37.7447 62.8142 -4.97543 TIMING: 46125000 CPU: 72025.9, 0.00971897/step Wall: 72025.9, 0.00971897/step, 10.4614 hours remaining, 3951.605469 MB of memory 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 1944.5303 10455.7566 6846.0869 86.4583 -81428.3414 558.3914 0.0000 0.0000 24264.5004 -37272.6175 308.3564 -61537.1179 -37102.9958 309.5912 208.5087 223.6999 350778.5690 -13.1609 -13.3646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46125000 PRESSURE: 46125500 -795.858 -569.208 -94.7845 -569.208 -184.94 76.1273 -94.7845 76.1273 -652.121 GPRESSURE: 46125500 -578.16 -733.049 -17.5879 -338.582 -337.845 110.008 -240.105 113.908 -642.388 PRESSAVG: 46125500 -2.02536 -20.6947 42.4242 -20.6947 2.23455 36.0603 42.4242 36.0603 46.9751 GPRESSAVG: 46125500 -2.36524 -19.8967 41.5289 -20.6085 1.78414 34.4656 41.4421 37.0903 47.03 TIMING: 46125500 CPU: 72030.7, 0.00968635/step Wall: 72030.7, 0.00968635/step, 10.4249 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46125500 2008.8942 10424.1179 6850.6047 101.0520 -81424.7017 531.3889 0.0000 0.0000 24452.3117 -37056.3323 310.7432 -61508.6439 -36870.8908 310.4042 -544.3062 -519.4642 350944.0624 15.7281 15.4830 LDB: ============= START OF LOAD BALANCING ============== 72034.9 LDB: ============== END OF LOAD BALANCING =============== 72034.9 LDB: =============== DONE WITH MIGRATION ================ 72034.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72035.3 LDB: Largest compute 2504 load 0.044180 is 13.4% of average load 0.330816 LDB: Average compute 0.012489 is 3.8% of average load 0.330816 LDB: TIME 72035.3 LOAD: AVG 0.330816 MAX 0.354201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72035.3 LOAD: AVG 0.330816 MAX 0.354201 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72035.3 LOAD: AVG 0.330816 MAX 0.34993 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72035.3 LDB: =============== DONE WITH MIGRATION ================ 72035.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46126000 336.507 -107.316 -258.732 -107.316 832.65 36.8115 -258.732 36.8115 270.429 GPRESSURE: 46126000 291.31 -62.3878 -192.199 -150.99 884.482 116.016 -440.837 -124.575 294.756 PRESSAVG: 46126000 34.3352 -82.1439 -60.7984 -82.1439 18.9495 -19.7308 -60.7984 -19.7308 -4.96541 GPRESSAVG: 46126000 32.7036 -82.1355 -62.5943 -81.4995 18.0558 -18.6074 -60.8565 -19.091 -5.01587 TIMING: 46126000 CPU: 72035.6, 0.00971507/step Wall: 72035.6, 0.00971507/step, 10.4545 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46126000 1947.2363 10471.0555 6844.6509 85.5877 -81750.5906 917.4969 0.0000 0.0000 24226.6190 -37257.9442 307.8750 -61484.5632 -37091.5102 309.8200 479.8620 490.1829 349695.3654 16.1064 15.2478 PRESSURE: 46126500 95.2687 104.724 -26.5849 104.724 -350.918 -209.526 -26.5849 -209.526 97.5454 GPRESSURE: 46126500 157.562 -45.6603 47.118 -118.364 -274.299 -237.855 -85.4097 -60.1221 26.8018 PRESSAVG: 46126500 55.9456 -72.0496 -28.1556 -72.0496 -52.5013 9.79014 -28.1556 9.79014 -12.5275 GPRESSAVG: 46126500 55.1219 -71.7878 -28.9459 -71.7383 -51.977 8.82341 -27.1289 12.1307 -12.7702 TIMING: 46126500 CPU: 72040.4, 0.0096803/step Wall: 72040.4, 0.0096803/step, 10.4157 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46126500 1866.5883 10466.7257 6816.6256 99.4179 -81627.9362 660.5348 0.0000 0.0000 24419.4728 -37298.5711 310.3258 -61718.0439 -37128.5232 309.5105 -52.7012 -29.9784 350499.8617 -3.0277 -3.2084 PRESSURE: 46127000 -637.779 -95.5346 -37.7243 -95.5346 -179.122 58.6808 -37.7243 58.6808 -400.195 GPRESSURE: 46127000 -523.469 -129.829 -115.546 -174.789 -433.32 4.00743 -20.1605 -54.5386 -261.369 PRESSAVG: 46127000 -25.9358 -18.1546 -35.8757 -18.1546 -38.6411 24.228 -35.8757 24.228 -1.29109 GPRESSAVG: 46127000 -26.6626 -17.7167 -35.6974 -20.0334 -39.6119 22.172 -35.2377 24.0076 -0.940212 TIMING: 46127000 CPU: 72045.3, 0.00974757/step Wall: 72045.3, 0.00974757/step, 10.4868 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46127000 1866.1563 10523.9704 6834.6473 83.5730 -81231.6639 446.9496 0.0000 0.0000 24324.6464 -37151.7209 309.1208 -61476.3673 -36980.3338 309.5396 -405.6988 -406.0526 351867.3095 -21.9560 -22.4049 LDB: ============= START OF LOAD BALANCING ============== 72050.4 LDB: ============== END OF LOAD BALANCING =============== 72050.4 LDB: =============== DONE WITH MIGRATION ================ 72050.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72050.8 LDB: Largest compute 2629 load 0.044363 is 13.4% of average load 0.331038 LDB: Average compute 0.012447 is 3.8% of average load 0.331038 LDB: TIME 72050.8 LOAD: AVG 0.331038 MAX 0.357048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72050.8 LOAD: AVG 0.331038 MAX 0.357048 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72050.8 LOAD: AVG 0.331038 MAX 0.350309 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72050.8 LDB: =============== DONE WITH MIGRATION ================ 72050.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46127500 -301.345 368.385 443.325 368.385 -204.169 339.921 443.325 339.921 334.333 GPRESSURE: 46127500 -305.431 160.32 364.287 400.607 -126.55 310.865 241.871 274.773 317.656 PRESSAVG: 46127500 52.5959 44.0289 14.0232 44.0289 -48.9576 31.6232 14.0232 31.6232 -16.6596 GPRESSAVG: 46127500 52.7055 43.6981 14.127 44.9944 -49.6836 31.608 13.3885 30.4059 -17.4348 TIMING: 46127500 CPU: 72050.2, 0.00980216/step Wall: 72050.2, 0.00980216/step, 10.5441 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46127500 1875.1624 10568.6297 6817.8565 88.4634 -81267.9883 347.7326 0.0000 0.0000 24524.1787 -37045.9649 311.6565 -61570.1437 -36858.2372 310.8819 -57.0602 -38.1081 350990.5836 -4.3404 -4.8043 PRESSURE: 46128000 -239.379 -407.016 227.484 -407.016 -287.942 -17.3182 227.484 -17.3182 67.6822 GPRESSURE: 46128000 -110.164 -403.379 111.526 -402.701 -266.499 22.3066 250.507 81.3338 -45.7524 PRESSAVG: 46128000 -10.0601 32.6259 -11.3779 32.6259 7.26633 36.2806 -11.3779 36.2806 2.46173 GPRESSAVG: 46128000 -10.0137 31.9999 -10.957 31.8874 7.75256 38.6429 -11.6339 36.6584 2.51603 TIMING: 46128000 CPU: 72055.1, 0.00976798/step Wall: 72055.1, 0.00976798/step, 10.506 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46128000 1864.2885 10485.1286 6853.9236 81.3920 -81274.2402 579.2285 0.0000 0.0000 24315.4412 -37094.8378 309.0038 -61410.2790 -36915.6394 309.9047 -153.2128 -140.8050 351303.3467 -0.1107 0.0850 PRESSURE: 46128500 17.4423 65.3519 118.429 65.3519 -206.982 129.049 118.429 129.049 -586.907 GPRESSURE: 46128500 -3.77224 147.152 238.21 114.683 -128.246 355.527 205.67 79.3405 -575.711 PRESSAVG: 46128500 24.0045 2.43162 9.92189 2.43162 26.4275 -18.9699 9.92189 -18.9699 -23.2747 GPRESSAVG: 46128500 25.0284 1.01181 8.71761 2.6185 27.2077 -17.4106 10.6405 -20.5361 -22.3653 TIMING: 46128500 CPU: 72060, 0.00978515/step Wall: 72060, 0.00978515/step, 10.5231 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46128500 1898.6635 10585.4831 6861.3278 93.4896 -81464.1839 617.1972 0.0000 0.0000 24301.6165 -37106.4062 308.8281 -61408.0227 -36930.1762 310.7398 -258.8154 -235.9099 350167.0734 9.0524 9.9569 LDB: ============= START OF LOAD BALANCING ============== 72066.1 LDB: ============== END OF LOAD BALANCING =============== 72066.1 LDB: =============== DONE WITH MIGRATION ================ 72066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72066.5 LDB: Largest compute 2548 load 0.042017 is 12.8% of average load 0.328771 LDB: Average compute 0.012412 is 3.8% of average load 0.328771 LDB: TIME 72066.5 LOAD: AVG 0.328771 MAX 0.358694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72066.5 LOAD: AVG 0.328771 MAX 0.358694 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72066.5 LOAD: AVG 0.328771 MAX 0.348179 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72066.5 LDB: =============== DONE WITH MIGRATION ================ 72066.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46129000 173.252 64.1288 -198.263 64.1288 108.953 -271.776 -198.263 -271.776 192.276 GPRESSURE: 46129000 199.401 128.521 -91.3297 40.133 119.137 -197.195 -324.264 -178.105 248.775 PRESSAVG: 46129000 -22.7935 -12.8156 -36.4228 -12.8156 50.5621 -13.0024 -36.4228 -13.0024 8.83911 GPRESSAVG: 46129000 -22.8519 -11.3398 -36.525 -13.0202 48.9884 -13.1704 -38.4977 -13.5262 9.2587 TIMING: 46129000 CPU: 72064.9, 0.00976669/step Wall: 72064.9, 0.00976669/step, 10.5019 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46129000 1868.5919 10531.9878 6802.6759 80.1540 -81528.2812 781.1134 0.0000 0.0000 24402.4106 -37061.3475 310.1090 -61463.7581 -36892.7259 310.1023 158.1606 189.1042 351184.2764 12.2026 11.7984 PRESSURE: 46129500 286.327 -341.476 -19.9234 -341.476 -262.084 -39.8654 -19.9234 -39.8654 151.062 GPRESSURE: 46129500 292.918 -360.225 33.4944 -230.831 -261.895 -158.524 -189.339 -57.14 156.568 PRESSAVG: 46129500 -27.5615 -12.7705 -31.9403 -12.7705 29.6508 -55.6468 -31.9403 -55.6468 -7.09827 GPRESSAVG: 46129500 -26.1531 -13.0708 -32.5259 -12.4298 30.3949 -54.3733 -32.5563 -54.107 -6.81684 TIMING: 46129500 CPU: 72069.7, 0.00971475/step Wall: 72069.7, 0.00971475/step, 10.4447 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46129500 1863.0856 10554.1119 6836.8808 90.2729 -81393.2443 632.4963 0.0000 0.0000 24568.1566 -36848.2401 312.2153 -61416.3968 -36676.1113 310.6244 58.4349 62.5303 350216.6565 -1.6697 -0.8584 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 -70.0657 52.2828 -260.325 52.2828 9.4642 -331.651 -260.325 -331.651 -490.006 GPRESSURE: 46130000 -2.31336 110.807 -268.256 -25.6933 102.54 -409.269 -137.917 -255.697 -565.003 PRESSAVG: 46130000 39.902 18.6366 -40.1744 18.6366 -8.19585 22.5861 -40.1744 22.5861 8.62402 GPRESSAVG: 46130000 40.7898 19.3335 -40.6598 18.4653 -7.91348 17.981 -39.9698 25.5013 8.01321 TIMING: 46130000 CPU: 72074.7, 0.00989619/step Wall: 72074.7, 0.00989619/step, 10.6384 hours remaining, 3951.605469 MB of memory 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 1954.6137 10381.7904 6837.8298 88.2463 -81423.8953 782.1038 0.0000 0.0000 24525.8200 -36853.4912 311.6773 -61379.3113 -36674.0270 310.8880 -183.5360 -154.9256 350265.1693 13.4434 13.6298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46130000 PRESSURE: 46130500 -39.9926 -22.2787 113.052 -22.2787 -369.29 278.843 113.052 278.843 -133.171 GPRESSURE: 46130500 17.026 13.8197 40.4531 -42.3722 -306.675 301.83 5.25438 88.9272 -213.93 PRESSAVG: 46130500 14.9975 -28.0854 -3.39672 -28.0854 74.5963 -46.1556 -3.39672 -46.1556 10.8702 GPRESSAVG: 46130500 14.6478 -28.9972 -6.30931 -29.4295 75.5437 -44.2255 -1.71462 -46.7907 11.4202 TIMING: 46130500 CPU: 72079.6, 0.0097462/step Wall: 72079.6, 0.0097462/step, 10.4758 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46130500 1938.7452 10337.3742 6829.3713 99.9395 -81224.2508 435.0561 0.0000 0.0000 24466.2201 -37117.5445 310.9199 -61583.7646 -36931.3297 310.4565 -180.8179 -167.8597 348591.5561 33.4880 33.8706 LDB: ============= START OF LOAD BALANCING ============== 72081.7 LDB: ============== END OF LOAD BALANCING =============== 72081.7 LDB: =============== DONE WITH MIGRATION ================ 72081.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72082.1 LDB: Largest compute 132 load 0.042983 is 13.0% of average load 0.329816 LDB: Average compute 0.012477 is 3.8% of average load 0.329816 LDB: TIME 72082.1 LOAD: AVG 0.329816 MAX 0.355689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72082.1 LOAD: AVG 0.329816 MAX 0.355689 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72082.1 LOAD: AVG 0.329816 MAX 0.349111 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72082.1 LDB: =============== DONE WITH MIGRATION ================ 72082.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46131000 -134.021 -197.726 61.6623 -197.726 63.2842 29.6817 61.6623 29.6817 -584.009 GPRESSURE: 46131000 -187.451 -35.9041 74.2422 -229.441 78.134 -152.865 50.6007 -133.151 -520.221 PRESSAVG: 46131000 -57.1402 60.5371 -26.2051 60.5371 -2.19874 -1.82779 -26.2051 -1.82779 19.0562 GPRESSAVG: 46131000 -57.5312 60.6306 -25.1522 59.0913 -3.87059 -3.97476 -28.0084 -2.53178 19.937 TIMING: 46131000 CPU: 72084.5, 0.00979259/step Wall: 72084.5, 0.00979259/step, 10.5243 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46131000 1903.1938 10582.9676 6876.0757 81.8567 -81461.2852 533.2941 0.0000 0.0000 24460.9940 -37022.9031 310.8535 -61483.8972 -36842.9229 309.8381 -218.2483 -209.8459 350110.2125 -13.4276 -13.8216 PRESSURE: 46131500 -90.8378 106.409 -89.3429 106.409 -228.875 -51.1326 -89.3429 -51.1326 126.836 GPRESSURE: 46131500 -49.2478 29.8146 77.8834 81.792 -165.862 -204.898 -159.392 135.232 61.6342 PRESSAVG: 46131500 23.3694 94.9934 40.8601 94.9934 6.30099 -16.0932 40.8601 -16.0932 -15.6314 GPRESSAVG: 46131500 23.5369 94.6543 39.929 94.7152 5.13897 -17.4253 39.8434 -15.33 -14.7113 TIMING: 46131500 CPU: 72089.3, 0.00977777/step Wall: 72089.3, 0.00977777/step, 10.507 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46131500 1943.1821 10527.4004 6875.5229 91.7057 -81582.4005 693.4991 0.0000 0.0000 24571.0694 -36880.0208 312.2523 -61451.0902 -36702.1727 311.3266 -64.2922 -51.1584 350451.3275 4.6797 4.6548 PRESSURE: 46132000 694.646 -272.895 -48.1426 -272.895 -88.8992 -128.043 -48.1426 -128.043 -324.015 GPRESSURE: 46132000 590.537 -333.344 101.892 -258.972 5.02907 -98.9895 20.2307 -323.957 -273.138 PRESSAVG: 46132000 -0.584459 33.5145 -18.23 33.5145 -6.69709 -26.7194 -18.23 -26.7194 -11.1139 GPRESSAVG: 46132000 1.3946 34.7531 -19.5923 33.8877 -5.22473 -28.4464 -17.8088 -27.8265 -11.2651 TIMING: 46132000 CPU: 72094.2, 0.00977934/step Wall: 72094.2, 0.00977934/step, 10.5074 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46132000 1957.9701 10592.3802 6850.7582 84.8141 -81687.2102 778.3901 0.0000 0.0000 24311.3758 -37111.5217 308.9521 -61422.8975 -36935.3079 310.8401 93.9107 107.4761 349951.4613 -6.1318 -5.0318 LDB: ============= START OF LOAD BALANCING ============== 72097.4 LDB: ============== END OF LOAD BALANCING =============== 72097.4 LDB: =============== DONE WITH MIGRATION ================ 72097.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72097.8 LDB: Largest compute 98 load 0.043633 is 13.2% of average load 0.329516 LDB: Average compute 0.012415 is 3.8% of average load 0.329516 LDB: TIME 72097.8 LOAD: AVG 0.329516 MAX 0.353358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72097.8 LOAD: AVG 0.329516 MAX 0.353358 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72097.8 LOAD: AVG 0.329516 MAX 0.348511 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72097.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72097.8 PRESSURE: 46132500 147.819 14.4843 211.019 14.4843 -565.058 51.3223 211.019 51.3223 83.4063 GPRESSURE: 46132500 -81.5062 -16.7405 30.6494 -61.7923 -413.963 102.291 412.175 -36.0737 224.705 PRESSAVG: 46132500 22.4263 18.6596 8.06984 18.6596 -22.0384 31.3045 8.06984 31.3045 -29.2903 GPRESSAVG: 46132500 22.6181 18.2906 10.3913 18.5257 -20.0024 31.0471 8.22949 30.614 -29.9762 TIMING: 46132500 CPU: 72099.1, 0.00982049/step Wall: 72099.1, 0.00982049/step, 10.5502 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46132500 1880.8688 10470.5958 6844.3636 98.7932 -81562.3072 718.4177 0.0000 0.0000 24339.2519 -37210.0161 309.3064 -61549.2680 -37041.2101 310.0717 -111.2776 -90.2548 350357.3266 -9.6341 -9.1201 PRESSURE: 46133000 -318.1 280.491 94.1792 280.491 27.2282 45.3629 94.1792 45.3629 -191.235 GPRESSURE: 46133000 -139.655 455.424 91.1476 73.3351 20.5287 126.184 -45.3579 -46.8697 -264.505 PRESSAVG: 46133000 6.25181 30.6282 31.9941 30.6282 9.7488 9.45722 31.9941 9.45722 3.47667 GPRESSAVG: 46133000 6.46524 29.2832 31.6037 31.0588 10.1431 7.92527 30.7226 10.862 4.2677 TIMING: 46133000 CPU: 72104.1, 0.00981973/step Wall: 72104.1, 0.00981974/step, 10.548 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46133000 1920.2219 10557.8170 6847.7926 89.5953 -81698.1048 621.2638 0.0000 0.0000 24216.6725 -37444.7417 307.7486 -61661.4142 -37267.8954 309.5173 -160.7025 -127.8771 349153.7864 6.4924 6.9587 PRESSURE: 46133500 435.361 85.8869 -148.574 85.8869 478.259 246.881 -148.574 246.881 743.956 GPRESSURE: 46133500 434.374 115.08 -85.989 51.1322 601.174 61.3465 -119.506 361.565 739.519 PRESSAVG: 46133500 36.3746 23.0108 7.96631 23.0108 -24.2132 86.313 7.96631 86.313 8.42803 GPRESSAVG: 46133500 36.1699 25.2414 8.39609 21.7039 -22.5777 86.8371 10.1641 85.4219 8.90595 TIMING: 46133500 CPU: 72108.9, 0.00974915/step Wall: 72108.9, 0.00974915/step, 10.4709 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46133500 1949.9898 10457.0724 6897.8467 89.2062 -81839.7413 763.4186 0.0000 0.0000 24358.8364 -37323.3711 309.5553 -61682.2076 -37142.9764 308.2861 552.5254 591.6889 349851.9382 6.8632 7.4994 LDB: ============= START OF LOAD BALANCING ============== 72113.1 LDB: ============== END OF LOAD BALANCING =============== 72113.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72113.1 LDB: ============= START OF LOAD BALANCING ============== 72113.5 LDB: Largest compute 2765 load 0.042635 is 12.9% of average load 0.331706 LDB: Average compute 0.012473 is 3.8% of average load 0.331706 LDB: TIME 72113.5 LOAD: AVG 0.331706 MAX 0.362747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72113.5 LOAD: AVG 0.331706 MAX 0.362747 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72113.5 LOAD: AVG 0.331706 MAX 0.351448 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72113.5 LDB: =============== DONE WITH MIGRATION ================ 72113.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46134000 71.0331 322.246 -93.6825 322.246 592.954 109.925 -93.6825 109.925 458.828 GPRESSURE: 46134000 147.972 369.825 -189.591 303.656 542.355 149.568 -56.186 -133.401 443.491 PRESSAVG: 46134000 1.24282 -15.5444 11.2196 -15.5444 56.0363 1.68627 11.2196 1.68627 8.24714 GPRESSAVG: 46134000 0.218063 -15.9843 12.3886 -14.0033 56.9697 2.15617 11.0971 2.35084 9.51231 TIMING: 46134000 CPU: 72113.8, 0.00980815/step Wall: 72113.8, 0.00980815/step, 10.5329 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46134000 1901.0243 10365.4156 6807.1334 90.9769 -81666.6541 841.9565 0.0000 0.0000 24382.1605 -37277.9869 309.8517 -61660.1474 -37091.0862 309.6727 374.2716 377.9393 350207.9764 21.8421 22.2334 PRESSURE: 46134500 52.5416 139.712 -59.272 139.712 201.586 -30.4723 -59.272 -30.4723 362.067 GPRESSURE: 46134500 237.78 101.314 -90.2797 94.8276 15.4715 28.5365 -92.5432 -7.49845 403.04 PRESSAVG: 46134500 8.70345 25.7526 -13.7202 25.7526 -3.29974 -46.5135 -13.7202 -46.5135 20.014 GPRESSAVG: 46134500 9.87285 26.816 -13.1319 25.5115 -5.01093 -47.2865 -15.2107 -48.7634 19.7399 TIMING: 46134500 CPU: 72118.7, 0.00968955/step Wall: 72118.7, 0.00968955/step, 10.4042 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46134500 1888.8696 10294.0231 6920.7643 83.0548 -81314.7921 487.8574 0.0000 0.0000 24414.1655 -37226.0574 310.2584 -61640.2229 -37052.7247 308.9150 205.3983 218.7639 349309.0151 8.4726 8.2006 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 229.044 223.447 -87.5046 223.447 -348.141 292.031 -87.5046 292.031 -236.633 GPRESSURE: 46135000 240.307 253.896 183.72 143.66 -108.061 268.335 -217.043 86.4765 -318.311 PRESSAVG: 46135000 41.4119 -0.239868 20.2764 -0.239868 -4.29722 8.47718 20.2764 8.47718 -14.3263 GPRESSAVG: 46135000 39.9944 1.66153 18.6694 -1.76953 -3.14815 9.18542 20.1133 8.90328 -12.9617 TIMING: 46135000 CPU: 72123.6, 0.00980999/step Wall: 72123.6, 0.00981/step, 10.5321 hours remaining, 3951.605469 MB of memory 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 1913.2715 10359.2163 6883.6758 106.3165 -81438.6174 742.4463 0.0000 0.0000 24182.3732 -37251.3178 307.3127 -61433.6910 -37081.3381 308.9739 -118.5766 -62.0216 349060.0844 7.5961 7.9615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46135000 LDB: ============= START OF LOAD BALANCING ============== 72128.7 LDB: ============== END OF LOAD BALANCING =============== 72128.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72128.7 LDB: ============= START OF LOAD BALANCING ============== 72129.1 LDB: Largest compute 2812 load 0.042055 is 12.7% of average load 0.330633 LDB: Average compute 0.012475 is 3.8% of average load 0.330633 LDB: TIME 72129.1 LOAD: AVG 0.330633 MAX 0.358616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72129.1 LOAD: AVG 0.330633 MAX 0.358616 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72129.1 LOAD: AVG 0.330633 MAX 0.35001 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72129.1 LDB: =============== DONE WITH MIGRATION ================ 72129.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46135500 -202.13 -161.767 167.398 -161.767 -375.665 462.964 167.398 462.964 -113.171 GPRESSURE: 46135500 -188.517 26.4463 161.543 -56.6759 -336.422 444.525 370.09 461.094 -75.1349 PRESSAVG: 46135500 -11.9199 45.5553 68.2637 45.5553 39.9525 4.42999 68.2637 4.42999 41.2431 GPRESSAVG: 46135500 -10.9127 45.6058 65.8012 46.4455 39.7356 4.78057 69.025 5.45401 41.0751 TIMING: 46135500 CPU: 72128.5, 0.00984006/step Wall: 72128.5, 0.00984006/step, 10.563 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46135500 1887.4091 10330.7802 6857.9251 97.4654 -81626.0981 577.0075 0.0000 0.0000 24426.1965 -37449.3144 310.4113 -61875.5108 -37270.8475 308.6851 -230.3218 -200.0245 349908.6118 23.0919 23.2993 PRESSURE: 46136000 297.901 -357.039 136.693 -357.039 -140.091 361.634 136.693 361.634 259.215 GPRESSURE: 46136000 342.696 -406.814 250.669 -277.454 -200.13 299.8 8.47487 287.794 287.212 PRESSAVG: 46136000 32.6439 -20.964 -83.4075 -20.964 -4.59383 40.8815 -83.4075 40.8815 18.9888 GPRESSAVG: 46136000 31.1203 -21.4225 -79.8166 -20.8392 -5.11299 39.3437 -83.3417 38.5795 18.5502 TIMING: 46136000 CPU: 72133.4, 0.00971897/step Wall: 72133.4, 0.00971897/step, 10.4317 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46136000 1930.4353 10371.7473 6796.2055 95.7147 -81499.3466 760.9330 0.0000 0.0000 24315.4578 -37228.8529 309.0040 -61544.3108 -37048.4513 308.6024 139.0086 143.2592 350345.3168 15.6796 14.8525 PRESSURE: 46136500 -149.426 -14.5726 126.782 -14.5726 -159.333 204.026 126.782 204.026 180.023 GPRESSURE: 46136500 -179.975 161.019 94.8784 112.435 -47.9971 79.4545 -181.381 240.021 201.741 PRESSAVG: 46136500 -51.0864 -17.772 3.66698 -17.772 9.49534 8.03278 3.66698 8.03278 -11.9787 GPRESSAVG: 46136500 -49.0551 -16.8636 3.26977 -19.3788 7.72499 7.85299 2.54542 8.99176 -12.0706 TIMING: 46136500 CPU: 72138.1, 0.00957189/step Wall: 72138.1, 0.00957189/step, 10.2725 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46136500 1918.1690 10458.9656 6893.3203 88.7846 -81474.5314 637.0587 0.0000 0.0000 24249.3238 -37228.9093 308.1636 -61478.2331 -37053.8153 309.0758 -42.9122 -8.7434 349816.6770 -17.8566 -17.8002 LDB: ============= START OF LOAD BALANCING ============== 72144.2 LDB: ============== END OF LOAD BALANCING =============== 72144.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72144.2 LDB: ============= START OF LOAD BALANCING ============== 72144.6 LDB: Largest compute 2504 load 0.045478 is 13.7% of average load 0.330909 LDB: Average compute 0.012448 is 3.8% of average load 0.330909 LDB: TIME 72144.6 LOAD: AVG 0.330909 MAX 0.35972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72144.6 LOAD: AVG 0.330909 MAX 0.35972 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72144.6 LOAD: AVG 0.330909 MAX 0.349431 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72144.6 LDB: =============== DONE WITH MIGRATION ================ 72144.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46137000 241.721 -416.142 221.618 -416.142 -253.426 -109.214 221.618 -109.214 -211.317 GPRESSURE: 46137000 272.562 -397.262 292.912 -129.287 -131.974 -107.401 262.503 -91.4059 -350.139 PRESSAVG: 46137000 -43.4828 70.8147 106.12 70.8147 37.9883 20.4673 106.12 20.4673 -32.963 GPRESSAVG: 46137000 -43.798 69.5888 107.36 72.8714 39.5003 21.3742 105.771 20.7067 -34.4207 TIMING: 46137000 CPU: 72143, 0.00970285/step Wall: 72143, 0.00970285/step, 10.4117 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46137000 1859.0462 10388.7237 6898.6113 80.4613 -81543.5508 743.3332 0.0000 0.0000 24407.4076 -37165.9675 310.1725 -61573.3751 -36985.6582 310.1010 -74.3408 -69.8501 350167.2132 -12.8192 -12.9061 PRESSURE: 46137500 519.365 -463.587 162.48 -463.587 -0.59891 112.395 162.48 112.395 -198.983 GPRESSURE: 46137500 401.848 -307.839 25.4234 -253.06 104.705 103.266 121.789 -94.4147 -129.038 PRESSAVG: 46137500 -27.0623 -11.4124 22.8037 -11.4124 23.8243 21.3419 22.8037 21.3419 9.77958 GPRESSAVG: 46137500 -27.4347 -10.8878 21.5688 -9.51199 23.6605 21.4155 24.7909 23.1734 10.0284 TIMING: 46137500 CPU: 72147.8, 0.00968868/step Wall: 72147.8, 0.00968867/step, 10.3951 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46137500 1918.6201 10469.5417 6904.1221 88.4471 -81433.8892 658.0729 0.0000 0.0000 24475.4092 -36919.6761 311.0367 -61395.0853 -36737.8671 310.3439 106.5947 125.8383 350623.5370 2.1805 2.0847 PRESSURE: 46138000 -276.639 -11.3582 -150.596 -11.3582 385.868 143.124 -150.596 143.124 -457.471 GPRESSURE: 46138000 -293.383 -94.9867 -193.834 74.7805 391.256 136.45 -191.491 108.529 -376.361 PRESSAVG: 46138000 -40.4857 -35.0062 25.1753 -35.0062 13.1502 -0.502077 25.1753 -0.502077 3.9612 GPRESSAVG: 46138000 -39.6199 -34.9956 26.1545 -35.0975 12.5016 -0.761824 24.8141 -0.203992 3.49415 TIMING: 46138000 CPU: 72152.7, 0.00961171/step Wall: 72152.7, 0.00961171/step, 10.3112 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46138000 1913.5577 10449.5242 6888.8499 100.4168 -81685.8322 767.4884 0.0000 0.0000 24534.6814 -37031.3139 311.7899 -61565.9953 -36845.4504 310.6029 -116.0804 -92.8290 352372.4530 -7.7914 -7.8747 PRESSURE: 46138500 212.299 -111.637 -251.544 -111.637 -348.236 9.30602 -251.544 9.30602 -217.338 GPRESSURE: 46138500 245.518 23.2007 -288.975 -122.964 -295.149 0.022806 -234.027 -44.5815 -236.652 PRESSAVG: 46138500 27.5457 6.56407 -12.0525 6.56407 24.8742 8.30074 -12.0525 8.30074 -11.564 GPRESSAVG: 46138500 29.4892 5.18654 -13.7059 6.85788 24.134 8.82354 -11.6025 10.1379 -10.6142 TIMING: 46138500 CPU: 72157.5, 0.0096265/step Wall: 72157.5, 0.0096265/step, 10.3258 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46138500 1887.9931 10561.2498 6835.5510 90.9601 -81541.8820 809.3990 0.0000 0.0000 24269.7094 -37087.0196 308.4226 -61356.7290 -36900.5822 309.3710 -117.7584 -95.4277 351723.3402 13.6186 14.3364 LDB: ============= START OF LOAD BALANCING ============== 72159.7 LDB: ============== END OF LOAD BALANCING =============== 72159.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72159.7 LDB: ============= START OF LOAD BALANCING ============== 72160 LDB: Largest compute 2504 load 0.044023 is 13.4% of average load 0.328622 LDB: Average compute 0.012392 is 3.8% of average load 0.328622 LDB: TIME 72160 LOAD: AVG 0.328622 MAX 0.360699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72160 LOAD: AVG 0.328622 MAX 0.360699 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72160.1 LOAD: AVG 0.328622 MAX 0.347734 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72160.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72160.1 PRESSURE: 46139000 -582.874 186.483 -143.06 186.483 321.418 438.24 -143.06 438.24 5.58409 GPRESSURE: 46139000 -454.662 191.716 -197.662 248.431 283.799 383.974 -41.565 297.307 -51.8974 PRESSAVG: 46139000 -10.0145 8.9934 38.4391 8.9934 28.1225 4.80741 38.4391 4.80741 -0.663145 GPRESSAVG: 46139000 -10.8288 8.81063 39.6966 10.6167 28.699 4.74858 37.0514 5.57589 -0.933797 TIMING: 46139000 CPU: 72162.3, 0.00973849/step Wall: 72162.3, 0.00973849/step, 10.4445 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46139000 1901.5226 10498.1941 6877.2703 82.0156 -81470.9683 672.5311 0.0000 0.0000 24341.5165 -37097.9181 309.3352 -61439.4345 -36925.4205 309.7862 -85.2906 -74.2536 350861.8699 5.8149 5.6455 PRESSURE: 46139500 189.982 262.262 15.094 262.262 322.101 376.598 15.094 376.598 435.215 GPRESSURE: 46139500 169.378 94.7639 -3.88619 204.341 363.863 327.554 -102.044 270.633 499.555 PRESSAVG: 46139500 -94.4399 5.05672 -31.0535 5.05672 48.3795 20.5374 -31.0535 20.5374 8.99304 GPRESSAVG: 46139500 -94.5582 4.15281 -31.4564 4.10775 48.776 20.2473 -30.8513 19.989 8.42358 TIMING: 46139500 CPU: 72167.1, 0.00962324/step Wall: 72167.1, 0.00962324/step, 10.3196 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46139500 1905.0322 10525.7684 6903.3345 91.5291 -81748.7910 800.7059 0.0000 0.0000 24387.0617 -37135.3592 309.9140 -61522.4209 -36957.0811 310.4637 315.7659 344.2652 349637.2112 -12.3558 -12.4529 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 106.734 48.2683 -156.15 48.2683 -195.631 -103.959 -156.15 -103.959 -497.33 GPRESSURE: 46140000 28.761 45.0152 -168.947 1.93327 -38.5818 -123.408 -112.652 44.619 -537.473 PRESSAVG: 46140000 -31.6686 4.19303 13.0874 4.19303 32.3696 15.2079 13.0874 15.2079 7.86171 GPRESSAVG: 46140000 -32.6789 4.09554 12.7222 3.6276 30.5077 14.7748 13.4587 17.4687 9.11512 TIMING: 46140000 CPU: 72172.1, 0.00985278/step Wall: 72172.1, 0.00985278/step, 10.5644 hours remaining, 3951.605469 MB of memory 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 1920.6769 10418.4986 6916.6806 98.8826 -81809.8608 833.6611 0.0000 0.0000 24599.3757 -37022.0854 312.6121 -61621.4611 -36847.7468 309.9963 -195.4088 -182.4312 349530.0732 2.8542 2.3146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46140000 LDB: ============= START OF LOAD BALANCING ============== 72175.2 LDB: ============== END OF LOAD BALANCING =============== 72175.2 LDB: =============== DONE WITH MIGRATION ================ 72175.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72175.6 LDB: Largest compute 133 load 0.042281 is 12.8% of average load 0.329037 LDB: Average compute 0.012465 is 3.8% of average load 0.329037 LDB: TIME 72175.6 LOAD: AVG 0.329037 MAX 0.354048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72175.6 LOAD: AVG 0.329037 MAX 0.354048 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72175.6 LOAD: AVG 0.329037 MAX 0.348444 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72175.6 LDB: =============== DONE WITH MIGRATION ================ 72175.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46140500 -254.681 -296.93 181.467 -296.93 -313.486 -135.62 181.467 -135.62 37.3534 GPRESSURE: 46140500 -166.739 -24.8548 282.806 -349.535 -248.743 -11.4503 23.7617 -57.2541 24.3174 PRESSAVG: 46140500 -29.2569 -4.41491 2.74423 -4.41491 61.1444 -35.9085 2.74423 -35.9085 -5.77554 GPRESSAVG: 46140500 -28.5074 -6.17079 2.67469 -3.95937 61.0053 -36.1794 3.21177 -34.996 -5.22484 TIMING: 46140500 CPU: 72176.9, 0.00973319/step Wall: 72176.9, 0.0097332/step, 10.4348 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46140500 1873.2495 10589.5349 6896.2101 91.4998 -81530.1015 771.6772 0.0000 0.0000 24455.6547 -36852.2753 310.7856 -61307.9300 -36672.9327 311.3348 -176.9376 -130.3882 350342.4837 8.7040 9.0910 PRESSURE: 46141000 -205.252 -249.569 -446.679 -249.569 153.732 463.216 -446.679 463.216 -323.049 GPRESSURE: 46141000 -187.091 -234.941 -486.495 -207.586 138.74 632.301 -150.943 444.143 -325.497 PRESSAVG: 46141000 -1.64037 -4.8723 -29.6596 -4.8723 14.7427 -39.984 -29.6596 -39.984 22.1425 GPRESSAVG: 46141000 -0.375288 -5.04683 -28.8783 -4.0906 14.4517 -39.0554 -27.6456 -39.0774 20.4829 TIMING: 46141000 CPU: 72181.8, 0.00971804/step Wall: 72181.8, 0.00971804/step, 10.4172 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46141000 1913.2003 10665.6496 6897.8659 94.1994 -81447.8725 583.9449 0.0000 0.0000 24374.1473 -36918.8651 309.7498 -61293.0124 -36744.9668 312.1199 -124.8566 -124.6161 349274.6944 11.7483 11.5198 PRESSURE: 46141500 55.5005 480.924 5.0131 480.924 52.696 -327.016 5.0131 -327.016 315.916 GPRESSURE: 46141500 41.0549 418.085 45.7631 410.788 116.63 -285.941 -43.1987 -280.432 325.471 PRESSAVG: 46141500 -53.6226 -9.21501 -6.51555 -9.21501 3.90432 -25.002 -6.51555 -25.002 -13.2241 GPRESSAVG: 46141500 -54.2356 -8.50697 -5.96072 -11.3048 4.37861 -25.3884 -7.34959 -24.5989 -13.7764 TIMING: 46141500 CPU: 72186.7, 0.00975786/step Wall: 72186.7, 0.00975786/step, 10.4585 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46141500 1925.1282 10587.8947 6905.1948 93.8008 -81929.6906 963.6652 0.0000 0.0000 24462.9200 -36991.0869 310.8780 -61454.0069 -36809.0347 311.1679 141.3709 161.0519 349654.2773 -20.9808 -21.2111 LDB: ============= START OF LOAD BALANCING ============== 72190.8 LDB: ============== END OF LOAD BALANCING =============== 72190.8 LDB: =============== DONE WITH MIGRATION ================ 72190.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72191.2 LDB: Largest compute 98 load 0.042501 is 12.9% of average load 0.329616 LDB: Average compute 0.012438 is 3.8% of average load 0.329616 LDB: TIME 72191.2 LOAD: AVG 0.329616 MAX 0.361013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72191.2 LOAD: AVG 0.329616 MAX 0.361013 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72191.2 LOAD: AVG 0.329616 MAX 0.349081 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72191.2 LDB: =============== DONE WITH MIGRATION ================ 72191.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46142000 107.391 79.7077 -68.5023 79.7077 -130.927 40.4664 -68.5023 40.4664 -399.17 GPRESSURE: 46142000 -29.9968 -73.8374 -80.7112 -66.1972 117.42 54.5988 -51.1772 -49.7191 -476.877 PRESSAVG: 46142000 -21.0175 -26.8413 21.3495 -26.8413 -30.1181 4.19266 21.3495 4.19266 7.08269 GPRESSAVG: 46142000 -20.6056 -26.8321 19.8442 -27.139 -28.788 4.72841 21.7108 2.87869 5.15006 TIMING: 46142000 CPU: 72191.5, 0.00971081/step Wall: 72191.5, 0.00971081/step, 10.4068 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46142000 1963.2604 10565.1111 6866.4935 86.4602 -81949.5700 927.6258 0.0000 0.0000 24392.7886 -37147.8304 309.9867 -61540.6190 -36977.5491 311.2819 -140.9019 -129.8179 349326.4265 -14.6843 -14.7479 PRESSURE: 46142500 199.713 264.635 199.719 264.635 -26.4833 -166.641 199.719 -166.641 551.545 GPRESSURE: 46142500 297.704 195.965 268.254 163.216 -57.9535 -27.2665 92.5156 -172.495 573.48 PRESSAVG: 46142500 8.86365 -38.1278 0.0583645 -38.1278 50.4792 -20.0565 0.0583645 -20.0565 14.2387 GPRESSAVG: 46142500 8.83245 -38.8413 0.0480289 -36.0673 50.6071 -18.0865 -1.60048 -21.1606 11.8584 TIMING: 46142500 CPU: 72196.4, 0.00971733/step Wall: 72196.4, 0.00971733/step, 10.4124 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46142500 1877.3810 10396.8047 6913.3125 100.6644 -81511.6247 688.4506 0.0000 0.0000 24402.5617 -37132.4498 310.1109 -61535.0115 -36953.5910 310.0616 241.5913 271.0769 349355.5073 24.5272 23.7660 PRESSURE: 46143000 193.106 185.58 -154.51 185.58 235.138 199.9 -154.51 199.9 -67.1561 GPRESSURE: 46143000 215.692 222.118 -186.961 338.626 219.457 247.086 -80.7371 89.2465 -9.36965 PRESSAVG: 46143000 -0.773664 1.90383 2.61294 1.90383 42.1584 21.5761 2.61294 21.5761 -11.6305 GPRESSAVG: 46143000 -2.25762 2.48183 2.51077 3.19053 41.402 20.7256 3.60813 22.7681 -11.5607 TIMING: 46143000 CPU: 72201.2, 0.00967418/step Wall: 72201.2, 0.00967418/step, 10.3648 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46143000 1931.0472 10574.9501 6936.4901 83.3250 -81488.6539 671.0170 0.0000 0.0000 24282.0380 -37009.7864 308.5793 -61291.8244 -36837.2033 309.7078 120.3624 141.9262 350213.7547 9.9181 9.1945 LDB: ============= START OF LOAD BALANCING ============== 72206.3 LDB: ============== END OF LOAD BALANCING =============== 72206.3 LDB: =============== DONE WITH MIGRATION ================ 72206.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72206.7 LDB: Largest compute 98 load 0.043400 is 13.1% of average load 0.330061 LDB: Average compute 0.012496 is 3.8% of average load 0.330061 LDB: TIME 72206.7 LOAD: AVG 0.330061 MAX 0.356317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72206.7 LOAD: AVG 0.330061 MAX 0.356317 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72206.7 LOAD: AVG 0.330061 MAX 0.348217 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72206.7 LDB: =============== DONE WITH MIGRATION ================ 72206.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46143500 218.865 63.2037 366.666 63.2037 -505.559 136.772 366.666 136.772 -535.525 GPRESSURE: 46143500 201.571 162.655 280.611 31.3322 -468.51 81.8524 332.377 323.821 -452.428 PRESSAVG: 46143500 46.9933 51.8791 53.1981 51.8791 33.1196 -19.8025 53.1981 -19.8025 -20.9487 GPRESSAVG: 46143500 47.2728 52.1248 52.0313 50.8228 34.2108 -20.1069 55.1119 -19.2317 -21.267 TIMING: 46143500 CPU: 72206.1, 0.00978968/step Wall: 72206.1, 0.00978968/step, 10.4872 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46143500 1951.2055 10417.5671 6857.1055 79.9302 -81514.0184 654.9417 0.0000 0.0000 24154.7111 -37398.5572 306.9612 -61553.2683 -37217.2187 309.8133 -274.0729 -239.7891 349589.2660 19.7214 20.0722 PRESSURE: 46144000 454.088 313.11 -249.419 313.11 212.528 205.133 -249.419 205.133 66.3075 GPRESSURE: 46144000 490.095 300.965 -133.336 355.168 205.29 250.743 -74.856 226.155 81.4553 PRESSAVG: 46144000 8.69555 21.1453 54.6212 21.1453 -19.0074 -17.9663 54.6212 -17.9663 -18.4423 GPRESSAVG: 46144000 11.0416 19.614 55.3321 22.834 -20.1385 -17.9239 53.7933 -18.7686 -18.9125 TIMING: 46144000 CPU: 72211, 0.00974042/step Wall: 72211, 0.00974042/step, 10.4331 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46144000 1951.5763 10492.9800 6903.6447 102.3352 -81299.8426 572.8672 0.0000 0.0000 24170.7706 -37105.6686 307.1653 -61276.4392 -36931.5709 310.0417 244.3076 258.9467 350092.5398 -9.5847 -9.3365 PRESSURE: 46144500 40.6956 110.213 12.2779 110.213 -389.244 -167.492 12.2779 -167.492 -370.216 GPRESSURE: 46144500 -28.5857 103.87 -5.34325 -120.659 -343.711 -107.954 54.0644 -271.13 -237.344 PRESSAVG: 46144500 8.34294 -2.7575 -1.45316 -2.7575 59.0698 46.3111 -1.45316 46.3111 -26.8661 GPRESSAVG: 46144500 7.16314 -0.495793 -0.917378 -5.04363 60.0167 46.5115 -2.28236 45.5247 -25.4169 TIMING: 46144500 CPU: 72215.8, 0.00967691/step Wall: 72215.8, 0.00967691/step, 10.3637 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46144500 1921.2079 10490.2327 6876.2717 85.6554 -81796.7724 724.2231 0.0000 0.0000 24632.3376 -37066.8440 313.0310 -61699.1817 -36882.1019 310.5803 -239.5879 -203.2134 350294.8044 13.5156 13.9210 LDB: ============= START OF LOAD BALANCING ============== 72221.9 LDB: ============== END OF LOAD BALANCING =============== 72221.9 LDB: =============== DONE WITH MIGRATION ================ 72221.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72222.3 LDB: Largest compute 78 load 0.043653 is 13.3% of average load 0.329280 LDB: Average compute 0.012439 is 3.8% of average load 0.329280 LDB: TIME 72222.3 LOAD: AVG 0.32928 MAX 0.360647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72222.3 LOAD: AVG 0.32928 MAX 0.360647 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72222.3 LOAD: AVG 0.32928 MAX 0.348869 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72222.3 LDB: =============== DONE WITH MIGRATION ================ 72222.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46145000 -83.665 -58.7513 29.8285 -58.7513 -226.742 -119.388 29.8285 -119.388 -705.297 GPRESSURE: 46145000 -172.403 -57.5143 -55.9421 -14.4376 -211.604 -107.393 -29.474 -14.392 -624.786 PRESSAVG: 46145000 -1.78094 25.7794 -4.95245 25.7794 -5.05173 29.3431 -4.95245 29.3431 21.9254 GPRESSAVG: 46145000 -2.16199 26.9303 -5.32097 24.5699 -4.30078 29.5979 -6.77833 30.4937 22.3591 TIMING: 46145000 CPU: 72220.7, 0.00973652/step Wall: 72220.7, 0.00973652/step, 10.4262 hours remaining, 3951.605469 MB of memory 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 1875.8835 10463.2544 6863.3044 92.9811 -81636.2617 761.4132 0.0000 0.0000 24631.0842 -36948.3409 313.0150 -61579.4251 -36766.7343 310.5117 -338.5678 -336.2644 350260.4086 5.0309 5.2988 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 374.485 -182.731 -448.37 -182.731 237.09 -20.214 -448.37 -20.214 -88.1399 GPRESSURE: 46145500 192.729 -359.619 -297.751 -95.3852 300.404 -138.29 -447.849 52.1505 -30.8648 PRESSAVG: 46145500 -1.12324 10.0207 32.5249 10.0207 -28.6173 22.763 32.5249 22.763 -22.6853 GPRESSAVG: 46145500 -2.65932 9.11772 33.2807 10.5796 -27.7858 24.2032 34.0577 24.7778 -22.3906 TIMING: 46145500 CPU: 72225.5, 0.00968104/step Wall: 72225.5, 0.00968104/step, 10.3654 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46145500 1865.8076 10479.7645 6812.4804 91.9892 -81425.0514 675.3398 0.0000 0.0000 24490.7811 -37008.8889 311.2320 -61499.6699 -36828.6606 310.8114 174.4782 154.0892 349846.5078 -17.4753 -17.6119 PRESSURE: 46146000 550.632 -289.397 15.3188 -289.397 496.205 88.2875 15.3188 88.2875 446.139 GPRESSURE: 46146000 574.487 -194.315 33.0824 -306.58 590.308 207.214 -205.394 73.5286 450.654 PRESSAVG: 46146000 -18.258 -30.9924 -4.62369 -30.9924 38.3608 68.1998 -4.62369 68.1998 -2.44785 GPRESSAVG: 46146000 -18.4571 -28.5221 -4.82008 -30.6237 39.2782 68.1123 -2.55713 67.9232 -2.30637 TIMING: 46146000 CPU: 72230.4, 0.00972061/step Wall: 72230.4, 0.00972061/step, 10.4065 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46146000 1882.7076 10366.8228 6900.0863 94.4560 -81512.3668 647.8799 0.0000 0.0000 24360.9553 -37259.4589 309.5822 -61620.4142 -37076.6854 309.9811 497.6586 538.4830 348448.6092 5.8850 6.1716 PRESSURE: 46146500 -210.173 22.1711 -220.384 22.1711 -54.2399 -72.6525 -220.384 -72.6525 205.341 GPRESSURE: 46146500 -32.8106 -88.7594 -258.984 102.66 -146.756 9.51345 -168.083 -166.013 234.984 PRESSAVG: 46146500 -8.29207 -55.8723 -13.306 -55.8723 62.4107 13.1264 -13.306 13.1264 -15.2324 GPRESSAVG: 46146500 -8.83782 -56.8709 -13.4978 -55.8839 61.8186 12.3478 -15.7082 13.0619 -14.4885 TIMING: 46146500 CPU: 72235.3, 0.00977627/step Wall: 72235.3, 0.00977627/step, 10.4647 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46146500 1900.6626 10386.1128 6837.8963 95.8887 -81432.5082 586.8291 0.0000 0.0000 24350.5777 -37274.5410 309.4503 -61625.1187 -37099.2370 309.0023 -19.6905 18.4726 349442.8601 12.9621 12.8307 LDB: ============= START OF LOAD BALANCING ============== 72237.5 LDB: ============== END OF LOAD BALANCING =============== 72237.5 LDB: =============== DONE WITH MIGRATION ================ 72237.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72237.9 LDB: Largest compute 2514 load 0.045882 is 13.9% of average load 0.330369 LDB: Average compute 0.012481 is 3.8% of average load 0.330369 LDB: TIME 72237.9 LOAD: AVG 0.330369 MAX 0.362451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72237.9 LOAD: AVG 0.330369 MAX 0.362451 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72237.9 LOAD: AVG 0.330369 MAX 0.348792 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72237.9 LDB: =============== DONE WITH MIGRATION ================ 72237.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46147000 -774.171 101.399 168.801 101.399 -539.79 112.415 168.801 112.415 -442.027 GPRESSURE: 46147000 -697.106 17.4893 132.008 -72.576 -626.409 16.4356 216.233 241.356 -398.247 PRESSAVG: 46147000 6.35931 -18.4189 7.34253 -18.4189 10.4762 -15.9838 7.34253 -15.9838 -9.53179 GPRESSAVG: 46147000 6.75547 -18.7666 6.72676 -16.6508 11.613 -13.3411 8.45452 -15.9158 -9.55531 TIMING: 46147000 CPU: 72240.2, 0.00973801/step Wall: 72240.2, 0.00973801/step, 10.4224 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46147000 1935.8775 10386.2887 6902.1831 97.2740 -81135.2639 453.9991 0.0000 0.0000 24358.8033 -37000.8383 309.5548 -61359.6416 -36820.2282 310.3911 -585.3294 -573.9206 350997.8390 2.4346 2.9377 PRESSURE: 46147500 205.647 179.722 -263.589 179.722 492.214 154.55 -263.589 154.55 -144.199 GPRESSURE: 46147500 192.824 242.541 -326.865 129.09 525.403 112.199 -172.183 -86.0967 -114.838 PRESSAVG: 46147500 -34.4446 -47.8178 73.8825 -47.8178 7.5981 70.8496 73.8825 70.8496 4.30806 GPRESSAVG: 46147500 -34.5435 -46.4109 75.5773 -47.7286 6.53512 71.8965 74.3078 71.279 5.11918 TIMING: 46147500 CPU: 72245, 0.00962063/step Wall: 72245, 0.00962063/step, 10.2954 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46147500 1922.8573 10485.1104 6851.9210 85.8940 -81256.9300 673.6087 0.0000 0.0000 24433.6665 -36803.8719 310.5062 -61237.5385 -36623.5816 311.7709 184.5540 201.1295 350217.4242 -7.5128 -7.6297 PRESSURE: 46148000 -133.656 -102.176 -95.8857 -102.176 -494.598 -62.7559 -95.8857 -62.7559 163.083 GPRESSURE: 46148000 -115.691 -61.3403 11.5439 198.04 -492.307 146.057 -192.504 259.547 217.677 PRESSAVG: 46148000 -71.4726 -48.9203 -7.54876 -48.9203 77.107 -7.75798 -7.54876 -7.75798 -36.7371 GPRESSAVG: 46148000 -70.0662 -50.7947 -8.07321 -47.327 77.6029 -10.1504 -7.67551 -6.18828 -36.968 TIMING: 46148000 CPU: 72249.8, 0.00975542/step Wall: 72249.8, 0.00975542/step, 10.4383 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46148000 1895.1522 10509.6391 6947.3740 88.3372 -81022.7477 356.6847 0.0000 0.0000 24473.0266 -36752.5340 311.0064 -61225.5606 -36567.4940 311.6085 -155.0569 -130.1069 348626.8146 -10.3676 -9.8105 LDB: ============= START OF LOAD BALANCING ============== 72253 LDB: ============== END OF LOAD BALANCING =============== 72253 LDB: =============== DONE WITH MIGRATION ================ 72253 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72253.4 LDB: Largest compute 782 load 0.042914 is 13.0% of average load 0.330712 LDB: Average compute 0.012509 is 3.8% of average load 0.330712 LDB: TIME 72253.4 LOAD: AVG 0.330712 MAX 0.352134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72253.4 LOAD: AVG 0.330712 MAX 0.352134 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72253.4 LOAD: AVG 0.330712 MAX 0.349046 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72253.4 LDB: =============== DONE WITH MIGRATION ================ 72253.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46148500 88.2188 -333.258 62.2386 -333.258 -286.483 119.953 62.2386 119.953 293.308 GPRESSURE: 46148500 253.35 -398.694 131.525 -392.392 -282.943 75.6416 181.937 223.271 218.795 PRESSAVG: 46148500 7.58774 -27.2968 13.6418 -27.2968 -28.285 24.3004 13.6418 24.3004 21.5315 GPRESSAVG: 46148500 6.54959 -28.3166 13.7714 -27.007 -26.5983 25.1016 14.5857 23.7882 20.8697 TIMING: 46148500 CPU: 72254.7, 0.00978563/step Wall: 72254.7, 0.00978564/step, 10.4693 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46148500 1904.1065 10490.6018 6863.8146 95.6648 -81372.9877 637.0738 0.0000 0.0000 24282.6174 -37099.1087 308.5867 -61381.7261 -36917.6775 310.9593 31.6812 63.0672 348974.8369 0.2781 0.2736 PRESSURE: 46149000 -323.672 89.8599 1.13119 89.8599 488.184 -201.794 1.13119 -201.794 212.979 GPRESSURE: 46149000 -75.3144 234.211 55.0556 160.404 338.066 -211.612 68.3361 -114.593 201.426 PRESSAVG: 46149000 13.8881 -19.2951 40.8702 -19.2951 45.7251 21.2214 40.8702 21.2214 -7.39447 GPRESSAVG: 46149000 14.2697 -19.4951 39.1401 -19.6524 45.5821 21.9708 40.1753 23.4846 -7.22521 TIMING: 46149000 CPU: 72259.6, 0.00979/step Wall: 72259.6, 0.00979/step, 10.4726 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46149000 1952.5996 10476.7465 6880.3280 95.9255 -81355.2851 410.0698 0.0000 0.0000 24402.4113 -37137.2044 310.1090 -61539.6157 -36964.7199 310.3535 125.8303 154.7257 349828.4720 17.4062 17.5422 PRESSURE: 46149500 -33.6554 -363.66 -425.697 -363.66 -233.918 -159.488 -425.697 -159.488 -18.1676 GPRESSURE: 46149500 28.0921 -265.718 -291.392 -372.129 -234.799 -22.3136 -213.294 -172.799 9.67123 PRESSAVG: 46149500 -5.98951 -68.1779 -51.1948 -68.1779 -29.644 20.9756 -51.1948 20.9756 -10.3948 GPRESSAVG: 46149500 -5.1935 -66.7588 -50.2549 -70.1017 -30.1288 21.5941 -50.3114 21.169 -9.55499 TIMING: 46149500 CPU: 72264.5, 0.00982434/step Wall: 72264.5, 0.00982434/step, 10.508 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46149500 1916.7386 10355.5360 6859.5322 102.1451 -81151.5731 537.4028 0.0000 0.0000 24462.3818 -36917.8366 310.8711 -61380.2184 -36739.0225 309.3971 -95.2471 -65.6784 352143.3626 -15.3428 -14.9591 LDB: ============= START OF LOAD BALANCING ============== 72268.7 LDB: ============== END OF LOAD BALANCING =============== 72268.7 LDB: =============== DONE WITH MIGRATION ================ 72268.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72269.1 LDB: Largest compute 140 load 0.043793 is 13.2% of average load 0.331808 LDB: Average compute 0.012443 is 3.8% of average load 0.331808 LDB: TIME 72269.1 LOAD: AVG 0.331808 MAX 0.368405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72269.1 LOAD: AVG 0.331808 MAX 0.368405 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72269.1 LOAD: AVG 0.331808 MAX 0.351195 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72269.1 LDB: =============== DONE WITH MIGRATION ================ 72269.1 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 321.161 -377.466 -54.3074 -377.466 668.003 -219.881 -54.3074 -219.881 446.184 GPRESSURE: 46150000 324.395 -249.317 -63.6631 -434.87 615.49 -70.6423 251.678 -337.347 486.354 PRESSAVG: 46150000 -50.5375 -60.5027 -55.6673 -60.5027 26.1896 -36.7364 -55.6673 -36.7364 24.9811 GPRESSAVG: 46150000 -50.3963 -63.5333 -55.3337 -58.124 25.4884 -36.5345 -55.8095 -37.6804 25.4362 TIMING: 46150000 CPU: 72269.5, 0.00985503/step Wall: 72269.5, 0.00985503/step, 10.5394 hours remaining, 3951.605469 MB of memory 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 1907.8030 10367.0219 6909.6871 86.6838 -81596.7193 828.9073 0.0000 0.0000 24444.0730 -37052.5431 310.6385 -61496.6162 -36870.6100 310.8273 478.4493 475.4127 349690.4431 0.2111 0.1761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46150000 PRESSURE: 46150500 41.5192 -124.228 -205.675 -124.228 -281.218 331.544 -205.675 331.544 29.4237 GPRESSURE: 46150500 224.518 84.0941 -37.7525 37.0148 -274.85 352.316 -198.678 310.266 -57.731 PRESSAVG: 46150500 77.6418 31.822 -58.6002 31.822 -14.2382 94.0065 -58.6002 94.0065 10.3139 GPRESSAVG: 46150500 76.516 32.6219 -59.7783 30.7983 -13.9058 94.4386 -59.0114 93.6009 8.76506 TIMING: 46150500 CPU: 72274.3, 0.00970959/step Wall: 72274.3, 0.00970959/step, 10.3825 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46150500 1952.9891 10563.8076 6873.0925 91.2130 -81220.4164 595.6613 0.0000 0.0000 24563.0541 -36580.5988 312.1505 -61143.6529 -36409.0371 311.0862 -70.0917 -36.0209 351009.6777 24.5725 23.7917 PRESSURE: 46151000 104.107 178.457 131.576 178.457 -528.056 -16.5918 131.576 -16.5918 198.347 GPRESSURE: 46151000 173.779 203.439 151.089 180.593 -519.909 -1.59185 195.365 152.404 149.443 PRESSAVG: 46151000 73.9507 37.1841 12.8152 37.1841 -80.4522 10.7372 12.8152 10.7372 -10.9796 GPRESSAVG: 46151000 72.2151 38.2167 11.8428 37.3501 -80.5412 10.9359 10.8527 9.51675 -8.68863 TIMING: 46151000 CPU: 72279.2, 0.0097577/step Wall: 72279.2, 0.0097577/step, 10.4326 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46151000 1912.5027 10392.3799 6910.9005 97.5648 -81285.7287 594.5129 0.0000 0.0000 24392.1707 -36985.6972 309.9789 -61377.8679 -36797.8463 311.9028 -75.2008 -65.5623 350824.3861 -5.8270 -5.6716 LDB: ============= START OF LOAD BALANCING ============== 72284.3 LDB: ============== END OF LOAD BALANCING =============== 72284.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72284.3 LDB: ============= START OF LOAD BALANCING ============== 72284.7 LDB: Largest compute 2808 load 0.041585 is 12.6% of average load 0.330611 LDB: Average compute 0.012450 is 3.8% of average load 0.330611 LDB: TIME 72284.7 LOAD: AVG 0.330611 MAX 0.357716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72284.7 LOAD: AVG 0.330611 MAX 0.357716 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72284.7 LOAD: AVG 0.330611 MAX 0.350061 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72284.7 LDB: =============== DONE WITH MIGRATION ================ 72284.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46151500 -131.519 -184.651 133.494 -184.651 24.7175 166.325 133.494 166.325 588.773 GPRESSURE: 46151500 -80.9556 -213.618 178.933 -194.013 84.3502 147.258 9.29914 191.235 512.025 PRESSAVG: 46151500 32.4906 -36.9743 28.912 -36.9743 -3.23007 -54.8945 28.912 -54.8945 3.45384 GPRESSAVG: 46151500 31.626 -37.6294 28.7704 -38.1964 -3.04286 -56.7327 29.8178 -53.2547 2.53312 TIMING: 46151500 CPU: 72284.1, 0.00979742/step Wall: 72284.1, 0.00979742/step, 10.4737 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46151500 1863.1326 10474.1666 6879.0836 85.5697 -81565.7038 672.0655 0.0000 0.0000 24445.2390 -37146.4468 310.6533 -61591.6858 -36958.0869 310.0390 160.6572 171.8064 349503.2642 10.9048 10.3721 PRESSURE: 46152000 -441.564 -84.8039 -70.5052 -84.8039 345.203 -325.105 -70.5052 -325.105 -274.586 GPRESSURE: 46152000 -421.363 -64.1147 -95.7343 -174.287 354.654 -299.427 -172.206 -269.673 -273.247 PRESSAVG: 46152000 -6.7253 -61.1491 13.4154 -61.1491 5.46159 2.52006 13.4154 2.52006 13.546 GPRESSAVG: 46152000 -7.21693 -60.2862 12.0849 -60.1866 6.48074 3.4248 13.9905 2.27766 13.0191 TIMING: 46152000 CPU: 72289, 0.00979597/step Wall: 72289, 0.00979597/step, 10.4708 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46152000 1900.7271 10457.7911 6889.1119 89.8580 -81637.2878 630.1759 0.0000 0.0000 24456.0645 -37213.5593 310.7909 -61669.6238 -37034.4469 309.9767 -123.6492 -113.3185 349838.3677 4.0941 4.0943 PRESSURE: 46152500 -647.996 70.0143 238.605 70.0143 -186.145 -184.517 238.605 -184.517 -338.247 GPRESSURE: 46152500 -601.189 113.103 168.839 38.2515 -195.874 -200.105 303.837 -251.415 -262.961 PRESSAVG: 46152500 35.7965 -19.8517 40.0466 -19.8517 -65.993 -58.1053 40.0466 -58.1053 13.2947 GPRESSAVG: 46152500 37.8245 -21.621 40.6262 -18.4662 -66.7213 -59.2504 38.6021 -56.5854 13.4873 TIMING: 46152500 CPU: 72293.9, 0.00978429/step Wall: 72293.9, 0.00978429/step, 10.457 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46152500 1898.8667 10373.0953 6873.6324 90.2385 -81447.6004 592.4722 0.0000 0.0000 24356.4870 -37262.8084 309.5254 -61619.2954 -37076.4497 309.1405 -390.7962 -353.3414 351346.1224 -5.6339 -5.1365 LDB: ============= START OF LOAD BALANCING ============== 72300 LDB: ============== END OF LOAD BALANCING =============== 72300 LDB: =============== DONE WITH MIGRATION ================ 72300 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72300.4 LDB: Largest compute 2522 load 0.042076 is 12.8% of average load 0.329243 LDB: Average compute 0.012440 is 3.8% of average load 0.329243 LDB: TIME 72300.4 LOAD: AVG 0.329243 MAX 0.361455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72300.4 LOAD: AVG 0.329243 MAX 0.361455 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72300.4 LOAD: AVG 0.329243 MAX 0.348012 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72300.4 LDB: =============== DONE WITH MIGRATION ================ 72300.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46153000 686.372 -209.891 154.13 -209.891 375.196 -22.8576 154.13 -22.8576 227.864 GPRESSURE: 46153000 685.567 -264.566 220.043 -205.893 382.384 32.5189 201.314 -178.116 284.197 PRESSAVG: 46153000 -11.4702 -19.024 -16.6801 -19.024 13.8731 -47.5307 -16.6801 -47.5307 -14.154 GPRESSAVG: 46153000 -13.9514 -20.1033 -18.7097 -18.2844 14.2235 -48.0219 -13.8079 -47.9695 -12.8054 TIMING: 46153000 CPU: 72298.8, 0.00984537/step Wall: 72298.8, 0.00984537/step, 10.5209 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46153000 1867.1749 10484.9316 6901.6375 86.3658 -81774.6069 801.1878 0.0000 0.0000 24258.3378 -37374.9715 308.2781 -61633.3093 -37207.0334 308.2190 429.8108 450.7159 349609.0993 -3.9170 -4.1778 PRESSURE: 46153500 187.585 -93.7207 187.876 -93.7207 70.5526 73.9773 187.876 73.9773 166.436 GPRESSURE: 46153500 140.544 68.3285 192.699 -193.051 69.3355 185.758 161.018 -27.9685 235.671 PRESSAVG: 46153500 49.9521 12.2777 -1.39218 12.2777 -8.08252 -25.3476 -1.39218 -25.3476 18.388 GPRESSAVG: 46153500 48.5179 15.6288 -3.32237 12.0539 -7.43947 -25.9478 -0.331598 -25.9816 18.5768 TIMING: 46153500 CPU: 72303.7, 0.00973703/step Wall: 72303.7, 0.00973703/step, 10.4037 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46153500 1947.7474 10373.7871 6895.6250 87.6936 -81409.8419 622.4395 0.0000 0.0000 24481.4085 -37001.1407 311.1129 -61482.5493 -36820.6942 309.8975 141.5245 148.5166 350400.7263 20.0859 19.8851 PRESSURE: 46154000 -452.384 -52.3748 -98.7881 -52.3748 -69.8781 -133.865 -98.7881 -133.865 145.214 GPRESSURE: 46154000 -314.382 -44.5778 -149.666 -237.182 -50.6158 49.5708 -146.339 -332.28 2.89242 PRESSAVG: 46154000 90.8454 10.5837 -8.53217 10.5837 -58.4702 -56.4447 -8.53217 -56.4447 12.834 GPRESSAVG: 46154000 89.9985 8.70431 -7.71077 12.109 -60.4185 -57.2759 -9.35051 -58.5752 11.5319 TIMING: 46154000 CPU: 72308.6, 0.00974509/step Wall: 72308.6, 0.00974509/step, 10.411 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46154000 1906.2961 10458.2049 6881.9362 101.3248 -81312.3073 455.8236 0.0000 0.0000 24503.4935 -37005.2282 311.3936 -61508.7217 -36833.6065 311.2910 -125.6827 -120.7017 350822.5149 15.0697 13.7040 PRESSURE: 46154500 -313.704 34.9392 -17.313 34.9392 227.854 -468.681 -17.313 -468.681 123.803 GPRESSURE: 46154500 -318.472 105.488 -44.076 -143.982 234.462 -438.098 -183.693 -552.001 177.365 PRESSAVG: 46154500 35.5012 29.9049 2.94999 29.9049 -31.8304 15.032 2.94999 15.032 5.11508 GPRESSAVG: 46154500 35.3019 31.3388 3.8229 28.7957 -31.3025 17.9488 1.90054 14.7793 4.15744 TIMING: 46154500 CPU: 72313.4, 0.00972776/step Wall: 72313.4, 0.00972776/step, 10.3911 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46154500 1944.2789 10428.5205 6929.1058 96.5010 -81364.1995 667.8016 0.0000 0.0000 24573.4346 -36724.5571 312.2824 -61297.9917 -36547.6636 311.4757 12.6511 31.1184 350250.8607 2.9286 2.7190 LDB: ============= START OF LOAD BALANCING ============== 72315.6 LDB: ============== END OF LOAD BALANCING =============== 72315.6 LDB: =============== DONE WITH MIGRATION ================ 72315.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72316 LDB: Largest compute 2522 load 0.044386 is 13.4% of average load 0.330355 LDB: Average compute 0.012470 is 3.8% of average load 0.330355 LDB: TIME 72316 LOAD: AVG 0.330355 MAX 0.3575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72316 LOAD: AVG 0.330355 MAX 0.3575 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72316 LOAD: AVG 0.330355 MAX 0.349979 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72316 LDB: =============== DONE WITH MIGRATION ================ 72316 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 -125.667 38.023 -84.6287 38.023 -41.0793 -454.95 -84.6287 -454.95 385.837 GPRESSURE: 46155000 50.5281 -4.57779 -1.0135 111.791 55.4011 -337.606 -98.0714 -365.572 209.218 PRESSAVG: 46155000 17.3779 -46.9637 12.0655 -46.9637 -28.0825 -45.9457 12.0655 -45.9457 -8.45296 GPRESSAVG: 46155000 15.8989 -48.6226 11.3149 -45.892 -27.998 -47.8977 11.8708 -46.2157 -9.38708 TIMING: 46155000 CPU: 72318.3, 0.0097915/step Wall: 72318.3, 0.0097915/step, 10.4579 hours remaining, 3951.605469 MB of memory 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 1887.0960 10471.8620 6930.5535 92.5457 -80954.0289 423.6724 0.0000 0.0000 24259.8390 -36888.4603 308.2972 -61148.2993 -36715.4779 311.3277 73.0301 105.0492 350529.4243 -6.3858 -7.1621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46155000 PRESSURE: 46155500 -62.3381 135.482 -239.445 135.482 -157.11 -65.9528 -239.445 -65.9528 181.504 GPRESSURE: 46155500 -200.318 45.7385 -199.252 26.7821 26.928 -14.7697 -99.3125 -126.963 171.058 PRESSAVG: 46155500 31.1504 2.92126 -2.61108 2.92126 -9.26059 5.46837 -2.61108 5.46837 -16.3912 GPRESSAVG: 46155500 29.9705 2.93081 -1.51786 4.81043 -9.50896 7.55097 -2.53077 4.90217 -16.3582 TIMING: 46155500 CPU: 72323.2, 0.0097548/step Wall: 72323.2, 0.0097548/step, 10.4173 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46155500 1972.6999 10498.9034 6895.3002 84.4527 -81335.2207 514.3583 0.0000 0.0000 24399.2253 -36970.2808 310.0685 -61369.5061 -36798.4625 310.5486 -12.6481 -0.7774 350138.5429 1.8329 1.3678 PRESSURE: 46156000 -114.783 -63.7081 -118.388 -63.7081 -420.26 -207.248 -118.388 -207.248 -457.628 GPRESSURE: 46156000 -231.14 -28.9953 -169.487 -65.9998 -428.684 -80.5353 -34.9058 -191.828 -281.089 PRESSAVG: 46156000 45.8121 -54.1032 12.2429 -54.1032 -44.3561 -36.2911 12.2429 -36.2911 -17.5952 GPRESSAVG: 46156000 45.4229 -53.6848 12.4054 -54.2269 -44.1086 -35.7141 9.67543 -34.2099 -16.5859 TIMING: 46156000 CPU: 72328.1, 0.00973699/step Wall: 72328.1, 0.00973699/step, 10.3969 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46156000 1914.2133 10436.2872 6890.7099 84.0700 -81225.1919 412.4532 0.0000 0.0000 24271.3098 -37216.1485 308.4430 -61487.4583 -37028.8494 309.9719 -330.8905 -313.6375 349659.2380 -5.3798 -5.0905 LDB: ============= START OF LOAD BALANCING ============== 72331.2 LDB: ============== END OF LOAD BALANCING =============== 72331.2 LDB: =============== DONE WITH MIGRATION ================ 72331.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72331.6 LDB: Largest compute 2514 load 0.043911 is 13.3% of average load 0.330505 LDB: Average compute 0.012467 is 3.8% of average load 0.330505 LDB: TIME 72331.6 LOAD: AVG 0.330505 MAX 0.354553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72331.6 LOAD: AVG 0.330505 MAX 0.354553 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72331.6 LOAD: AVG 0.330505 MAX 0.350153 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72331.6 LDB: =============== DONE WITH MIGRATION ================ 72331.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46156500 506.133 275.543 243.469 275.543 -205.006 -267.598 243.469 -267.598 -329.202 GPRESSURE: 46156500 366.12 328.512 133.287 156.417 -169.558 -200.379 95.5385 -41.3585 -176.269 PRESSAVG: 46156500 -13.3855 34.446 11.4535 34.446 22.3552 19.7219 11.4535 19.7219 3.90654 GPRESSAVG: 46156500 -15.141 33.2288 12.6803 34.081 22.7131 19.8039 12.3542 21.249 4.74442 TIMING: 46156500 CPU: 72333, 0.009774/step Wall: 72333, 0.009774/step, 10.4351 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46156500 1985.2119 10546.5248 6874.2454 81.4250 -81565.7847 705.3582 0.0000 0.0000 24242.9079 -37130.1114 308.0820 -61373.0193 -36951.9486 309.1223 -9.3584 6.7645 350705.7156 4.2921 4.1055 PRESSURE: 46157000 382.141 8.95995 41.2476 8.95995 157.854 -82.9205 41.2476 -82.9205 -241.654 GPRESSURE: 46157000 484.447 215.944 -8.20672 138.354 41.1214 -71.6478 230.854 -81.1576 -215.974 PRESSAVG: 46157000 36.1573 -34.4826 66.2704 -34.4826 -12.987 2.63096 66.2704 2.63096 6.75914 GPRESSAVG: 46157000 35.7161 -33.8793 68.9533 -35.192 -13.6675 3.50561 67.0866 2.60065 6.9583 TIMING: 46157000 CPU: 72337.8, 0.009795/step Wall: 72337.8, 0.009795/step, 10.4562 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46157000 1961.4564 10472.2399 6846.9296 83.7633 -81521.2330 875.2374 0.0000 0.0000 24294.2455 -36987.3608 308.7344 -61281.6063 -36810.2100 310.8454 99.4470 103.1981 351523.2580 9.9765 9.6690 PRESSURE: 46157500 -47.0997 -137.742 7.31667 -137.742 -181.076 223.394 7.31667 223.394 16.7695 GPRESSURE: 46157500 -107.891 -190.295 -85.4779 -182.002 -184.357 182.282 124.803 411.477 140.991 PRESSAVG: 46157500 15.9498 6.37124 45.1001 6.37124 13.8394 44.984 45.1001 44.984 12.7779 GPRESSAVG: 46157500 14.3432 3.62932 46.5479 8.0783 15.3045 43.9679 42.8385 45.9644 11.2927 TIMING: 46157500 CPU: 72342.7, 0.00976573/step Wall: 72342.7, 0.00976572/step, 10.4236 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46157500 1878.5082 10528.6571 6868.3361 101.5085 -81587.0034 734.1274 0.0000 0.0000 24370.9282 -37104.9379 309.7089 -61475.8661 -36929.8643 310.5057 -70.4688 -50.4188 350227.8280 14.1890 13.6468 LDB: ============= START OF LOAD BALANCING ============== 72346.9 LDB: ============== END OF LOAD BALANCING =============== 72346.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72346.9 LDB: ============= START OF LOAD BALANCING ============== 72347.3 LDB: Largest compute 95 load 0.043010 is 13.1% of average load 0.329273 LDB: Average compute 0.012411 is 3.8% of average load 0.329273 LDB: TIME 72347.3 LOAD: AVG 0.329273 MAX 0.355623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72347.3 LOAD: AVG 0.329273 MAX 0.355623 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72347.3 LOAD: AVG 0.329273 MAX 0.348718 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72347.3 LDB: =============== DONE WITH MIGRATION ================ 72347.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46158000 394.737 137.393 215.61 137.393 327.186 -524.382 215.61 -524.382 443.881 GPRESSURE: 46158000 413.63 219.734 238.539 -69.6772 370.682 -556.698 385.326 -381.84 455.53 PRESSAVG: 46158000 -15.0664 -0.456072 25.8098 -0.456072 -42.8598 -8.96487 25.8098 -8.96487 -24.1369 GPRESSAVG: 46158000 -13.5426 -1.06699 24.2573 -0.80092 -44.0678 -9.43169 26.2075 -9.07882 -24.4727 TIMING: 46158000 CPU: 72347.6, 0.00975602/step Wall: 72347.6, 0.00975602/step, 10.4118 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46158000 1906.7604 10416.4380 6880.8308 90.6079 -81267.9298 785.4969 0.0000 0.0000 24318.8134 -36868.9824 309.0466 -61187.7958 -36699.0587 311.2765 388.6014 413.2805 350494.2499 -27.3544 -27.3610 PRESSURE: 46158500 -279.178 -139.051 -139.717 -139.051 -393.33 127.563 -139.717 127.563 -213.547 GPRESSURE: 46158500 -308.823 -4.09083 -345.813 -103.206 -315.666 148.547 99.5575 122.601 -270.798 PRESSAVG: 46158500 105.168 -30.4898 42.0507 -30.4898 -109.307 2.26568 42.0507 2.26568 28.8857 GPRESSAVG: 46158500 104.972 -29.7565 42.4261 -28.0985 -110.698 1.45518 41.7357 3.54063 28.5344 TIMING: 46158500 CPU: 72352.5, 0.0097618/step Wall: 72352.5, 0.0097618/step, 10.4166 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46158500 1938.9377 10364.3053 6911.5944 90.8801 -81462.5958 635.4184 0.0000 0.0000 24238.0523 -37283.4077 308.0203 -61521.4599 -37099.7775 310.6498 -295.3518 -298.4287 350787.2453 8.2490 7.6028 PRESSURE: 46159000 -57.3988 -111.465 -119.574 -111.465 -437.046 53.2995 -119.574 53.2995 343.492 GPRESSURE: 46159000 -103.678 42.0031 -33.8515 -85.2448 -330.018 249.49 -118.658 97.0014 343.656 PRESSAVG: 46159000 45.5119 -32.988 12.4803 -32.988 -70.8659 36.6156 12.4803 36.6156 4.60946 GPRESSAVG: 46159000 44.8578 -32.7244 11.6886 -33.996 -71.468 37.7114 11.4023 36.4112 4.17495 TIMING: 46159000 CPU: 72357.3, 0.00969289/step Wall: 72357.3, 0.00969289/step, 10.3418 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46159000 1872.4569 10357.1560 6907.7408 87.5383 -81450.3971 747.0540 0.0000 0.0000 24440.2898 -37038.1612 310.5904 -61478.4510 -36856.3386 309.0285 -50.3176 -30.0134 351366.3076 -6.9148 -7.4784 LDB: ============= START OF LOAD BALANCING ============== 72362.5 LDB: ============== END OF LOAD BALANCING =============== 72362.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72362.5 LDB: ============= START OF LOAD BALANCING ============== 72362.9 LDB: Largest compute 2632 load 0.042877 is 13.0% of average load 0.329747 LDB: Average compute 0.012437 is 3.8% of average load 0.329747 LDB: TIME 72362.9 LOAD: AVG 0.329747 MAX 0.359825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72362.9 LOAD: AVG 0.329747 MAX 0.359825 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72362.9 LOAD: AVG 0.329747 MAX 0.349073 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72362.9 LDB: =============== DONE WITH MIGRATION ================ 72362.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46159500 37.2416 -153.358 -116.248 -153.358 455.137 42.4096 -116.248 42.4096 3.63527 GPRESSURE: 46159500 34.0963 -260.955 96.0445 -152.113 468.077 110.48 -259.611 -143.085 42.5809 PRESSAVG: 46159500 19.0527 -49.5825 -24.3231 -49.5825 30.3452 39.3214 -24.3231 39.3214 18.0043 GPRESSAVG: 46159500 21.1813 -51.0993 -21.403 -50.8679 31.2559 39.2105 -24.0885 39.6672 18.2936 TIMING: 46159500 CPU: 72362.3, 0.00984006/step Wall: 72362.3, 0.00984006/step, 10.4974 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46159500 1859.5551 10416.2252 6897.5216 83.8411 -81357.1813 604.8495 0.0000 0.0000 24607.6903 -36887.4985 312.7177 -61495.1888 -36706.7357 309.9179 165.3380 181.5847 350106.5447 22.4674 23.5769 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 586.135 -418.86 -240.757 -418.86 -301.247 87.1787 -240.757 87.1787 -441.133 GPRESSURE: 46160000 450.747 -273.443 -211.59 -394.605 -159.677 57.7209 -198.424 107.749 -345.675 PRESSAVG: 46160000 -37.9708 1.87521 -31.0799 1.87521 15.7543 0.990025 -31.0799 0.990025 20.8591 GPRESSAVG: 46160000 -41.2168 2.7736 -30.9714 1.00695 16.6896 1.0131 -29.9478 1.87446 22.4135 TIMING: 46160000 CPU: 72367.1, 0.00974185/step Wall: 72367.1, 0.00974185/step, 10.3913 hours remaining, 3951.605469 MB of memory 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 1964.0471 10527.3780 6830.5837 102.6264 -81426.9347 641.8808 0.0000 0.0000 24466.7495 -36893.6692 310.9266 -61360.4187 -36720.5255 311.3905 -52.0814 -18.2017 349926.7230 -0.4525 -0.7046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46160000 PRESSURE: 46160500 -383.979 19.1312 -194.787 19.1312 -339.1 57.9008 -194.787 57.9008 -412 GPRESSURE: 46160500 -348.123 105.335 -361.24 -28.3616 -361.867 105.84 -79.9001 80.385 -428.62 PRESSAVG: 46160500 -25.6394 -84.9028 -49.2014 -84.9028 14.2967 21.4898 -49.2014 21.4898 -1.72882 GPRESSAVG: 46160500 -24.1143 -85.7585 -48.3917 -86.0576 13.1697 22.0051 -49.0788 20.2909 -3.03205 TIMING: 46160500 CPU: 72372, 0.00969925/step Wall: 72372, 0.00969925/step, 10.3445 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46160500 1922.6434 10541.6032 6874.3927 75.8983 -81243.5807 518.0671 0.0000 0.0000 24423.3266 -36887.6494 310.3748 -61310.9760 -36707.7535 312.0679 -378.3595 -379.5367 350741.5057 -4.3572 -4.6589 LDB: ============= START OF LOAD BALANCING ============== 72378.1 LDB: ============== END OF LOAD BALANCING =============== 72378.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72378.1 LDB: ============= START OF LOAD BALANCING ============== 72378.5 LDB: Largest compute 2503 load 0.047969 is 14.5% of average load 0.330190 LDB: Average compute 0.012429 is 3.8% of average load 0.330190 LDB: TIME 72378.5 LOAD: AVG 0.33019 MAX 0.358962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72378.5 LOAD: AVG 0.33019 MAX 0.358962 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72378.5 LOAD: AVG 0.33019 MAX 0.349321 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72378.5 LDB: =============== DONE WITH MIGRATION ================ 72378.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46161000 -301.191 -276.846 71.4405 -276.846 -467.339 42.9679 71.4405 42.9679 -321.807 GPRESSURE: 46161000 -211.912 -293.842 106.722 -317.935 -334.115 -75.2974 -18.3769 254.762 -555.631 PRESSAVG: 46161000 -42.6776 -14.1732 55.5776 -14.1732 22.6326 0.637088 55.5776 0.637088 30.0457 GPRESSAVG: 46161000 -43.7421 -14.256 54.5249 -13.2316 23.3515 -0.446497 54.7658 1.32235 31.0295 TIMING: 46161000 CPU: 72376.9, 0.0097521/step Wall: 72376.9, 0.00975209/step, 10.3995 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46161000 1940.6413 10444.2575 6824.3457 89.1570 -81448.3411 749.7739 0.0000 0.0000 24435.6782 -36964.4875 310.5318 -61400.1656 -36786.8320 309.8957 -363.4459 -367.2197 351593.3043 3.3336 3.5463 PRESSURE: 46161500 -388.636 -234.124 40.5137 -234.124 -323.416 -75.0495 40.5137 -75.0495 -543.202 GPRESSURE: 46161500 -326.628 -150.487 122.565 -159.46 -336.073 101.075 105.561 -58.9189 -540.42 PRESSAVG: 46161500 29.536 -5.59371 2.7561 -5.59371 18.8184 -28.0046 2.7561 -28.0046 10.21 GPRESSAVG: 46161500 26.7937 -6.62968 2.48442 -6.11779 18.6662 -28.5982 3.55449 -27.7556 10.208 TIMING: 46161500 CPU: 72381.7, 0.00973814/step Wall: 72381.7, 0.00973814/step, 10.3833 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46161500 1942.3106 10565.3743 6885.1316 85.1750 -81385.0238 603.2926 0.0000 0.0000 24411.4807 -36892.2591 310.2243 -61303.7397 -36707.5463 311.1785 -418.4179 -401.0406 350899.5722 19.5215 18.5560 PRESSURE: 46162000 25.1393 117.907 185.337 117.907 -702.461 57.3946 185.337 57.3946 -283.737 GPRESSURE: 46162000 -15.2375 -59.0562 182.879 218.689 -638.628 -93.9753 -57.3415 20.7827 -194.291 PRESSAVG: 46162000 -24.2392 17.4905 30.1756 17.4905 38.2834 -14.3238 30.1756 -14.3238 -9.51551 GPRESSAVG: 46162000 -26.9022 16.7932 29.468 17.28 37.9734 -15.3865 28.4589 -14.2267 -9.65443 TIMING: 46162000 CPU: 72386.6, 0.00976679/step Wall: 72386.6, 0.00976679/step, 10.4125 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46162000 1962.6504 10441.4277 6849.7364 100.8423 -81435.2227 639.0348 0.0000 0.0000 24395.1263 -37046.4048 310.0164 -61441.5312 -36870.0833 310.9930 -320.3530 -282.7187 350719.9165 1.5096 0.4723 PRESSURE: 46162500 -65.9402 -90.5256 -46.0491 -90.5256 698.581 -5.10557 -46.0491 -5.10557 158.256 GPRESSURE: 46162500 -76.5663 27.8902 24.3577 -257.162 586.683 -129.038 108.651 -82.2327 273.862 PRESSAVG: 46162500 31.4398 5.43483 17.9315 5.43483 -18.3967 -22.5543 17.9315 -22.5543 -4.26971 GPRESSAVG: 46162500 31.8669 3.45506 15.9775 4.8271 -18.6744 -21.7197 19.9351 -22.017 -5.10857 TIMING: 46162500 CPU: 72391.5, 0.00979666/step Wall: 72391.5, 0.00979666/step, 10.443 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46162500 1905.5960 10545.5107 6846.0045 96.3411 -81454.4787 560.8325 0.0000 0.0000 24329.7966 -37170.3973 309.1862 -61500.1940 -36997.4471 309.9809 263.6322 261.3262 350168.7533 2.9245 2.6946 LDB: ============= START OF LOAD BALANCING ============== 72393.7 LDB: ============== END OF LOAD BALANCING =============== 72393.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72393.7 LDB: ============= START OF LOAD BALANCING ============== 72394.1 LDB: Largest compute 2619 load 0.044596 is 13.5% of average load 0.331495 LDB: Average compute 0.012469 is 3.8% of average load 0.331495 LDB: TIME 72394.1 LOAD: AVG 0.331495 MAX 0.367293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72394.1 LOAD: AVG 0.331495 MAX 0.367293 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72394.1 LOAD: AVG 0.331495 MAX 0.35088 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72394.1 LDB: =============== DONE WITH MIGRATION ================ 72394.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46163000 -72.614 -203.733 -203.385 -203.733 67.6802 -387.958 -203.385 -387.958 307.989 GPRESSURE: 46163000 10.9002 -319.645 -172.945 -172.434 99.2723 -372.487 -199.284 -521.054 295.856 PRESSAVG: 46163000 26.9776 -22.3562 30.1501 -22.3562 2.32373 -8.1052 30.1501 -8.1052 -2.00957 GPRESSAVG: 46163000 26.7839 -19.733 32.5577 -22.7446 2.74436 -8.60819 30.1963 -7.05538 -1.91776 TIMING: 46163000 CPU: 72396.4, 0.00980599/step Wall: 72396.4, 0.00980599/step, 10.4516 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46163000 1894.8756 10440.8818 6869.9590 88.5581 -81500.0006 590.8738 0.0000 0.0000 24426.3855 -37188.4668 310.4137 -61614.8523 -37009.8196 309.5547 101.0184 135.3427 350374.6949 9.0972 9.2035 PRESSURE: 46163500 -116.722 -203.181 332.638 -203.181 233.224 59.0771 332.638 59.0771 -139.486 GPRESSURE: 46163500 24.5667 -102.447 233.614 -219.643 168.028 103.115 181.284 -32.0106 -145.797 PRESSAVG: 46163500 -11.5168 -0.284013 8.32389 -0.284013 -25.2134 -24.6586 8.32389 -24.6586 -10.1518 GPRESSAVG: 46163500 -11.9675 -1.03146 7.39882 -1.05702 -24.9178 -24.7508 9.05178 -23.8783 -9.52882 TIMING: 46163500 CPU: 72401.3, 0.00970369/step Wall: 72401.3, 0.00970369/step, 10.3412 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46163500 1895.0345 10576.3132 6836.5120 98.7147 -81419.4986 568.8319 0.0000 0.0000 24237.2488 -37206.8435 308.0101 -61444.0923 -37033.4926 308.3367 -7.6615 15.5993 350601.5242 -15.6273 -15.4714 PRESSURE: 46164000 -368.52 152.14 -105.631 152.14 -279.592 -255.371 -105.631 -255.371 -35.7642 GPRESSURE: 46164000 -353.428 -33.3396 -230.639 126.556 -238.353 -288.549 -56.0196 -185.13 -70.3597 PRESSAVG: 46164000 -76.0646 -5.00722 46.3438 -5.00722 61.8796 -38.7942 46.3438 -38.7942 -4.12825 GPRESSAVG: 46164000 -77.0404 -4.64491 43.8627 -3.75086 61.3343 -37.4315 46.8781 -40.2837 -1.66322 TIMING: 46164000 CPU: 72406.1, 0.00976588/step Wall: 72406.1, 0.00976588/step, 10.4061 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46164000 1941.0361 10386.8769 6862.6909 95.5700 -81371.5092 381.9742 0.0000 0.0000 24334.8018 -37368.5593 309.2498 -61703.3611 -37196.1739 309.7992 -227.9588 -220.7135 349760.1476 -6.1044 -5.7898 LDB: ============= START OF LOAD BALANCING ============== 72409.3 LDB: ============== END OF LOAD BALANCING =============== 72409.3 LDB: =============== DONE WITH MIGRATION ================ 72409.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72409.7 LDB: Largest compute 98 load 0.047580 is 14.4% of average load 0.329647 LDB: Average compute 0.012459 is 3.8% of average load 0.329647 LDB: TIME 72409.7 LOAD: AVG 0.329647 MAX 0.35588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72409.7 LOAD: AVG 0.329647 MAX 0.35588 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72409.7 LOAD: AVG 0.329647 MAX 0.348972 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72409.7 LDB: =============== DONE WITH MIGRATION ================ 72409.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46164500 246.877 -246.082 -166.611 -246.082 217.347 87.0967 -166.611 87.0967 -144.075 GPRESSURE: 46164500 280.429 -1.7929 -24.0843 -193.402 150.337 71.8847 -85.9306 -6.46219 -98.8043 PRESSAVG: 46164500 -54.9603 -17.7304 -1.21309 -17.7304 -7.93561 -11.8533 -1.21309 -11.8533 -11.7891 GPRESSAVG: 46164500 -54.7946 -18.0991 0.08713 -17.6828 -7.62738 -12.1165 -2.40056 -12.7882 -10.7157 TIMING: 46164500 CPU: 72411.1, 0.00983655/step Wall: 72411.1, 0.00983655/step, 10.48 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46164500 1947.4600 10511.0400 6918.6160 86.4917 -81495.6104 638.0547 0.0000 0.0000 24076.5087 -37317.4393 305.9674 -61393.9480 -37152.6278 308.1844 106.7164 110.6540 350020.8803 -24.8950 -24.3792 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 142.147 -56.0126 164.988 -56.0126 12.9064 6.3451 164.988 6.3451 269.4 GPRESSURE: 46165000 138.201 -7.22328 165.609 8.29984 106.885 172.877 166.941 69.2992 220.717 PRESSAVG: 46165000 24.1715 38.7997 -13.9858 38.7997 -6.35453 -41.6682 -13.9858 -41.6682 11.6827 GPRESSAVG: 46165000 25.1958 37.0955 -14.345 38.5151 -7.0301 -43.506 -14.1431 -41.6474 13.239 TIMING: 46165000 CPU: 72416, 0.00986623/step Wall: 72416, 0.00986623/step, 10.5103 hours remaining, 3951.605469 MB of memory 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 1895.9745 10479.4201 6900.9998 83.8236 -81299.0365 527.2275 0.0000 0.0000 24315.8040 -37095.7871 309.0084 -61411.5911 -36917.7323 309.3116 141.4846 155.2679 349796.0104 9.8332 10.4682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46165000 PRESSURE: 46165500 -638.697 65.3793 -85.559 65.3793 103.498 -128.515 -85.559 -128.515 -240.122 GPRESSURE: 46165500 -574.428 324.204 -182.656 99.6135 49.6075 -184.45 -157.236 -22.3131 -186.352 PRESSAVG: 46165500 -68.4836 21.3873 60.8651 21.3873 23.7095 -40.71 60.8651 -40.71 -6.49195 GPRESSAVG: 46165500 -70.838 21.3951 60.3865 23.8964 24.5773 -38.5209 61.42 -40.8207 -4.59315 TIMING: 46165500 CPU: 72420.9, 0.00983186/step Wall: 72420.9, 0.00983186/step, 10.4723 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46165500 1980.7215 10568.0132 6855.4624 88.8593 -81265.0695 542.7339 0.0000 0.0000 24393.6668 -36835.6123 309.9979 -61229.2792 -36658.9177 310.4883 -258.4401 -237.0573 350100.6185 -17.0887 -16.9513 LDB: ============= START OF LOAD BALANCING ============== 72425.1 LDB: ============== END OF LOAD BALANCING =============== 72425.1 LDB: =============== DONE WITH MIGRATION ================ 72425.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72425.5 LDB: Largest compute 2503 load 0.042338 is 12.8% of average load 0.331057 LDB: Average compute 0.012480 is 3.8% of average load 0.331057 LDB: TIME 72425.5 LOAD: AVG 0.331057 MAX 0.353646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72425.5 LOAD: AVG 0.331057 MAX 0.353646 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72425.5 LOAD: AVG 0.331057 MAX 0.350702 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72425.5 LDB: =============== DONE WITH MIGRATION ================ 72425.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46166000 -153.23 124.688 -114.641 124.688 -311.814 100.982 -114.641 100.982 -26.7611 GPRESSURE: 46166000 -169.667 -20.1623 -29.9209 197.354 -183.427 155.15 -94.0967 155.399 -45.3583 PRESSAVG: 46166000 -30.8753 -49.3398 -32.2594 -49.3398 -11.2756 -24.1377 -32.2594 -24.1377 37.712 GPRESSAVG: 46166000 -29.9886 -50.207 -32.4843 -48.6278 -8.59754 -26.3009 -32.9682 -25.0735 35.9503 TIMING: 46166000 CPU: 72425.8, 0.00983445/step Wall: 72425.8, 0.00983445/step, 10.4737 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46166000 1866.8227 10530.6967 6921.1056 88.5646 -81404.7510 585.3715 0.0000 0.0000 24344.4240 -37067.7660 309.3721 -61412.1900 -36891.5043 309.7807 -163.9347 -132.8171 349630.7774 -1.4797 -0.8786 PRESSURE: 46166500 6.17441 365.633 229.021 365.633 -545.52 -94.7555 229.021 -94.7555 -533.648 GPRESSURE: 46166500 -90.2453 459.308 173.312 206.329 -409.162 -66.8903 248.87 -12.4858 -483.449 PRESSAVG: 46166500 -76.2739 -25.9695 -39.1127 -25.9695 33.5946 -39.3357 -39.1127 -39.3357 36.0722 GPRESSAVG: 46166500 -78.6163 -25.6801 -38.8154 -24.3856 33.4301 -39.6212 -37.6809 -41.1019 36.896 TIMING: 46166500 CPU: 72430.7, 0.00980746/step Wall: 72430.7, 0.00980746/step, 10.4436 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46166500 1963.5994 10447.4413 6914.1745 91.7469 -81444.9101 581.3912 0.0000 0.0000 24359.8708 -37086.6860 309.5684 -61446.5568 -36908.4843 309.9616 -357.6647 -327.6189 350311.0855 -2.2024 -2.7634 PRESSURE: 46167000 41.4039 -222.175 -94.7078 -222.175 1.36782 97.276 -94.7078 97.276 -73.0025 GPRESSURE: 46167000 6.44464 -194.842 -195.061 -269.889 26.5374 21.6801 -85.8621 -25.0096 -44.3972 PRESSAVG: 46167000 -50.6131 -33.9837 -51.4934 -33.9837 20.2613 -6.95185 -51.4934 -6.95185 6.68773 GPRESSAVG: 46167000 -49.9343 -34.8043 -50.1106 -32.002 20.4016 -4.86461 -53.6004 -9.08934 6.61563 TIMING: 46167000 CPU: 72435.6, 0.00978495/step Wall: 72435.6, 0.00978495/step, 10.4183 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46167000 1933.5524 10385.3560 6901.2869 94.9499 -81685.6203 800.6156 0.0000 0.0000 24369.9175 -37199.9422 309.6961 -61569.8597 -37015.9771 309.1363 -10.0769 -3.8051 350370.8458 -7.8880 -7.6390 LDB: ============= START OF LOAD BALANCING ============== 72440.7 LDB: ============== END OF LOAD BALANCING =============== 72440.7 LDB: =============== DONE WITH MIGRATION ================ 72440.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72441.1 LDB: Largest compute 2503 load 0.042776 is 13.0% of average load 0.328761 LDB: Average compute 0.012416 is 3.8% of average load 0.328761 LDB: TIME 72441.1 LOAD: AVG 0.328761 MAX 0.358603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72441.1 LOAD: AVG 0.328761 MAX 0.358603 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72441.1 LOAD: AVG 0.328761 MAX 0.348321 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72441.1 LDB: =============== DONE WITH MIGRATION ================ 72441.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46167500 239.097 90.7554 136.593 90.7554 320.451 -15.6813 136.593 -15.6813 555.307 GPRESSURE: 46167500 245.264 40.4219 -27.6045 184.306 425.327 -92.2757 142.892 22.8021 534.448 PRESSAVG: 46167500 -1.22703 15.83 13.6451 15.83 -34.1051 -33.4262 13.6451 -33.4262 14.8369 GPRESSAVG: 46167500 -3.4522 17.5748 11.2834 14.429 -33.7518 -31.9594 12.9894 -33.0946 16.5386 TIMING: 46167500 CPU: 72440.5, 0.00975727/step Wall: 72440.5, 0.00975727/step, 10.3874 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46167500 1904.1202 10562.4662 6903.4065 91.8552 -81757.1531 955.1245 0.0000 0.0000 24310.9719 -37029.2087 308.9470 -61340.1806 -36849.7829 309.8715 371.6182 401.6794 350707.6786 -6.8317 -6.8885 PRESSURE: 46168000 -217.228 -272.781 232.552 -272.781 -103.968 -97.3773 232.552 -97.3773 -546.351 GPRESSURE: 46168000 -218.345 -373.037 104.571 -410.066 -173.272 -232.701 245.88 55.3498 -338.719 PRESSAVG: 46168000 11.8816 -28.5558 16.5675 -28.5558 -2.58971 35.6893 16.5675 35.6893 32.1671 GPRESSAVG: 46168000 12.3554 -28.2281 19.2174 -29.7679 -1.40811 33.9969 16.104 35.5596 31.9682 TIMING: 46168000 CPU: 72445.4, 0.00971777/step Wall: 72445.4, 0.00971776/step, 10.344 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46168000 1910.6860 10370.9553 6882.1595 91.0912 -81772.4232 765.5959 0.0000 0.0000 24623.7445 -37128.1908 312.9217 -61751.9353 -36944.7644 310.4730 -289.1823 -243.4452 350376.9783 13.8197 14.3051 PRESSURE: 46168500 27.2789 132.085 38.5098 132.085 -107.298 87.144 38.5098 87.144 177.941 GPRESSURE: 46168500 109.229 211.993 111.731 -85.3163 -23.6636 -13.0659 17.1784 177.47 23.4775 PRESSAVG: 46168500 -23.7886 -2.73282 36.7588 -2.73282 44.0714 18.0093 36.7588 18.0093 15.1377 GPRESSAVG: 46168500 -23.9541 -2.31894 38.5035 -3.07063 44.8838 19.2716 36.9615 16.4735 16.1195 TIMING: 46168500 CPU: 72450.2, 0.0096256/step Wall: 72450.2, 0.0096256/step, 10.2446 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46168500 1922.2213 10557.8064 6955.0633 79.9712 -81359.4494 431.7336 0.0000 0.0000 24493.5170 -36919.1367 311.2668 -61412.6537 -36742.6507 310.4319 32.6406 36.3477 349979.1644 11.8069 12.3497 LDB: ============= START OF LOAD BALANCING ============== 72456.2 LDB: ============== END OF LOAD BALANCING =============== 72456.2 LDB: =============== DONE WITH MIGRATION ================ 72456.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72456.6 LDB: Largest compute 2503 load 0.043612 is 13.2% of average load 0.330276 LDB: Average compute 0.012454 is 3.8% of average load 0.330276 LDB: TIME 72456.6 LOAD: AVG 0.330276 MAX 0.357697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72456.6 LOAD: AVG 0.330276 MAX 0.357697 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72456.6 LOAD: AVG 0.330276 MAX 0.349196 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72456.6 LDB: =============== DONE WITH MIGRATION ================ 72456.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46169000 -389.426 112.442 351.75 112.442 -243.042 9.60142 351.75 9.60142 -145.626 GPRESSURE: 46169000 -350.328 68.8042 293.416 248.3 -146.09 98.237 425.941 -18.5006 -232.785 PRESSAVG: 46169000 13.0786 -54.2528 1.5387 -54.2528 -17.8666 0.393932 1.5387 0.393932 -22.3087 GPRESSAVG: 46169000 11.9914 -54.9006 0.8388 -55.6238 -16.7225 -0.218844 2.60834 -1.00038 -22.0538 TIMING: 46169000 CPU: 72455, 0.00972628/step Wall: 72455, 0.00972628/step, 10.3504 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46169000 1890.8173 10535.2155 6899.1511 87.6026 -81618.1536 581.8284 0.0000 0.0000 24484.5610 -37138.9777 311.1530 -61623.5387 -36955.7224 309.4985 -259.3645 -243.0680 350466.3273 -9.0322 -8.9283 PRESSURE: 46169500 350.46 -154.63 -262.795 -154.63 76.6488 -263.553 -262.795 -263.553 207.137 GPRESSURE: 46169500 371.643 -202.743 -238.548 -45.6521 109.689 -184.695 7.25677 -113.799 242.569 PRESSAVG: 46169500 -21.0702 -19.0774 -40.274 -19.0774 -27.3369 44.7571 -40.274 44.7571 -6.95438 GPRESSAVG: 46169500 -19.8165 -18.0963 -40.5499 -20.7377 -26.422 44.5196 -40.0288 43.9794 -5.22171 TIMING: 46169500 CPU: 72459.9, 0.00972202/step Wall: 72459.9, 0.00972202/step, 10.3445 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46169500 1861.3376 10468.5823 6896.9429 94.9941 -81382.8626 706.4812 0.0000 0.0000 24290.0361 -37064.4884 308.6809 -61354.5245 -36888.7909 309.6703 211.4150 241.3006 349511.5988 -18.4538 -17.1534 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 -166.432 204.677 -37.3074 204.677 -426.574 -294.515 -37.3074 -294.515 269.847 GPRESSURE: 46170000 -71.5067 123.595 57.7456 121.086 -350.478 -190.968 -148.912 -3.47349 205.114 PRESSAVG: 46170000 -13.1259 -1.77377 -22.8554 -1.77377 27.1612 -0.997755 -22.8554 -0.997755 21.6739 GPRESSAVG: 46170000 -13.7233 -3.81179 -23.6766 -1.3524 28.9216 -1.23127 -24.8432 -1.0777 19.9548 TIMING: 46170000 CPU: 72464.8, 0.00976803/step Wall: 72464.8, 0.00976803/step, 10.3921 hours remaining, 3951.605469 MB of memory 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 1921.4353 10288.7353 6901.5405 96.3324 -81384.9183 724.6021 0.0000 0.0000 24358.5810 -37093.6917 309.5520 -61452.2727 -36906.3764 309.1310 -107.7199 -72.2902 351750.6479 11.9031 11.7177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46170000 PRESSURE: 46170500 343.117 1.1529 -271.076 1.1529 -126.066 -70.8687 -271.076 -70.8687 165.811 GPRESSURE: 46170500 336.215 148.667 -373.707 -17.571 -175.312 -126.163 -217.978 17.6333 271.605 PRESSAVG: 46170500 40.5195 34.8113 -49.322 34.8113 -24.8057 43.9349 -49.322 43.9349 -3.36105 GPRESSAVG: 46170500 39.1204 34.5706 -49.3144 35.6871 -25.2415 44.8317 -47.5354 44.7374 -1.51181 TIMING: 46170500 CPU: 72469.7, 0.00975058/step Wall: 72469.7, 0.00975058/step, 10.3722 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46170500 1933.2606 10379.9106 6976.6160 94.0206 -81283.7208 597.8384 0.0000 0.0000 24474.3230 -36827.7516 311.0229 -61302.0746 -36645.0268 310.0995 127.6205 144.1692 349207.7081 4.1176 4.1224 LDB: ============= START OF LOAD BALANCING ============== 72471.8 LDB: ============== END OF LOAD BALANCING =============== 72471.8 LDB: =============== DONE WITH MIGRATION ================ 72471.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72472.2 LDB: Largest compute 2504 load 0.044634 is 13.5% of average load 0.330341 LDB: Average compute 0.012490 is 3.8% of average load 0.330341 LDB: TIME 72472.2 LOAD: AVG 0.330341 MAX 0.353523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72472.2 LOAD: AVG 0.330341 MAX 0.353523 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72472.2 LOAD: AVG 0.330341 MAX 0.349893 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72472.2 LDB: =============== DONE WITH MIGRATION ================ 72472.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46171000 -410.677 99.1529 115.673 99.1529 -234.289 -128.168 115.673 -128.168 -156.076 GPRESSURE: 46171000 -426.835 99.7853 -62.2577 13.0311 -132.612 -107.939 155.469 -118.707 -144.895 PRESSAVG: 46171000 24.7997 45.6287 -7.28249 45.6287 -65.7694 18.4797 -7.28249 18.4797 13.0958 GPRESSAVG: 46171000 24.2536 45.5049 -6.62005 45.0503 -66.2562 18.2133 -8.14988 16.3368 12.7775 TIMING: 46171000 CPU: 72474.5, 0.00974937/step Wall: 72474.5, 0.00974937/step, 10.3695 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46171000 1894.5210 10391.7108 6924.6293 104.7190 -81291.2831 538.2550 0.0000 0.0000 24420.8577 -37016.5904 310.3434 -61437.4481 -36841.2174 311.0181 -267.0142 -234.7807 349800.9496 -9.2913 -9.7417 PRESSURE: 46171500 -417.993 54.0278 219.826 54.0278 -65.7758 365.568 219.826 365.568 -331.527 GPRESSURE: 46171500 -480.81 88.3109 112.677 -25.9661 -11.6727 278.65 326.711 423.098 -266.475 PRESSAVG: 46171500 -14.789 47.5211 17.2686 47.5211 50.1697 4.29815 17.2686 4.29815 -8.56093 GPRESSAVG: 46171500 -14.108 49.2389 15.2633 47.482 49.8271 4.41857 18.2256 4.04667 -9.41859 TIMING: 46171500 CPU: 72479.5, 0.00988055/step Wall: 72479.5, 0.00988055/step, 10.5077 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46171500 2003.5247 10338.8091 6942.1960 90.0629 -81279.8555 568.2095 0.0000 0.0000 24188.1796 -37148.8737 307.3865 -61337.0533 -36989.7259 309.5656 -271.7653 -252.9861 349098.5779 8.9399 8.7669 PRESSURE: 46172000 -103.126 108.237 -292.622 108.237 156.739 27.9396 -292.622 27.9396 -269.839 GPRESSURE: 46172000 -104.01 -55.3165 -299.366 272.531 200.078 -74.3812 -242.303 22.4697 -226.819 PRESSAVG: 46172000 5.54996 32.5128 -16.1757 32.5128 18.3711 33.3773 -16.1757 33.3773 3.54259 GPRESSAVG: 46172000 5.49091 31.5233 -13.725 32.7202 17.3203 32.3614 -16.7621 31.208 3.41822 TIMING: 46172000 CPU: 72484.4, 0.00984581/step Wall: 72484.4, 0.00984581/step, 10.4694 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46172000 1900.6250 10337.8271 6891.9635 96.2184 -81162.8319 600.0375 0.0000 0.0000 24588.3119 -36747.8485 312.4715 -61336.1604 -36557.8982 310.5577 -72.0753 -43.5837 349941.1707 9.1545 8.7431 LDB: ============= START OF LOAD BALANCING ============== 72487.6 LDB: ============== END OF LOAD BALANCING =============== 72487.6 LDB: =============== DONE WITH MIGRATION ================ 72487.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72488 LDB: Largest compute 2503 load 0.045876 is 13.9% of average load 0.330377 LDB: Average compute 0.012480 is 3.8% of average load 0.330377 LDB: TIME 72488 LOAD: AVG 0.330377 MAX 0.3521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72488 LOAD: AVG 0.330377 MAX 0.3521 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72488 LOAD: AVG 0.330377 MAX 0.348395 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72488 LDB: =============== DONE WITH MIGRATION ================ 72488 Info: useSync: 1 useProxySync: 0 PRESSURE: 46172500 -332.679 -70.2672 239.744 -70.2672 -436.691 10.8202 239.744 10.8202 65.8267 GPRESSURE: 46172500 -426.644 64.8806 222.006 -117.531 -293.13 -16.3867 278.44 -47.1315 49.1045 PRESSAVG: 46172500 -49.7472 -31.7382 6.28728 -31.7382 80.0871 32.5606 6.28728 32.5606 -17.5777 GPRESSAVG: 46172500 -51.1367 -31.1076 5.46754 -30.5851 80.0532 31.4805 8.05244 32.8273 -17.0224 TIMING: 46172500 CPU: 72489.3, 0.00975674/step Wall: 72489.3, 0.00975674/step, 10.3733 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46172500 1904.3115 10386.9109 6910.9885 85.3365 -81456.7424 615.2205 0.0000 0.0000 24395.5231 -37158.4514 310.0215 -61553.9746 -36983.1596 310.3354 -234.5146 -223.5564 352301.2269 4.2541 3.9647 PRESSURE: 46173000 530.929 205.455 220.993 205.455 -14.4216 -206.067 220.993 -206.067 86.5523 GPRESSURE: 46173000 300.354 121.509 158.583 351.626 142.398 -392.191 179.332 -291.782 188.167 PRESSAVG: 46173000 -53.0385 51.8406 41.8157 51.8406 46.4165 21.2241 41.8157 21.2241 -20.9423 GPRESSAVG: 46173000 -51.6002 51.3051 41.3982 51.2544 46.4197 20.7547 43.6874 20.2759 -22.5017 TIMING: 46173000 CPU: 72494.1, 0.00966214/step Wall: 72494.1, 0.00966214/step, 10.2714 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46173000 1916.5237 10371.5599 6889.2976 98.2472 -81516.5033 768.4591 0.0000 0.0000 24311.5404 -37160.8754 308.9542 -61472.4158 -36978.8613 309.2961 201.0198 210.3065 350665.8793 -9.1881 -9.2274 PRESSURE: 46173500 -75.437 344.163 229.866 344.163 -113.095 366.283 229.866 366.283 -446.08 GPRESSURE: 46173500 -175.368 363.282 219.625 288.921 -39.7805 324.773 98.4235 234.788 -360.604 PRESSAVG: 46173500 -44.7848 -12.9203 81.8923 -12.9203 50.2995 34.8935 81.8923 34.8935 -7.49056 GPRESSAVG: 46173500 -43.8291 -12.916 80.5205 -13.7234 50.7675 35.7641 81.1945 35.0536 -5.25628 TIMING: 46173500 CPU: 72499, 0.00971021/step Wall: 72499, 0.00971021/step, 10.3211 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46173500 1871.4685 10387.9167 6847.3146 84.8139 -81373.9154 765.5820 0.0000 0.0000 24352.6643 -37064.1554 309.4768 -61416.8197 -36892.7468 309.8982 -211.5373 -191.9176 352365.3357 -0.6586 0.5607 LDB: ============= START OF LOAD BALANCING ============== 72503.1 LDB: ============== END OF LOAD BALANCING =============== 72503.1 LDB: =============== DONE WITH MIGRATION ================ 72503.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72503.5 LDB: Largest compute 132 load 0.044233 is 13.4% of average load 0.330993 LDB: Average compute 0.012389 is 3.7% of average load 0.330993 LDB: TIME 72503.5 LOAD: AVG 0.330993 MAX 0.355577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72503.5 LOAD: AVG 0.330993 MAX 0.355577 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72503.5 LOAD: AVG 0.330993 MAX 0.350141 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72503.5 LDB: =============== DONE WITH MIGRATION ================ 72503.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46174000 -139.414 148.978 413.401 148.978 398.657 -294.533 413.401 -294.533 -239.157 GPRESSURE: 46174000 40.1614 188.06 325.026 30.914 339.556 -343.721 340.757 -350.152 -219.708 PRESSAVG: 46174000 -44.6082 20.4845 88.7382 20.4845 53.7911 11.7554 88.7382 11.7554 -22.0427 GPRESSAVG: 46174000 -44.6136 21.6335 88.0396 21.2485 53.3889 11.4433 87.2179 12.4282 -20.6445 TIMING: 46174000 CPU: 72503.9, 0.00978708/step Wall: 72503.9, 0.00978708/step, 10.4015 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46174000 1852.0093 10433.9630 6923.2031 98.2594 -81687.8210 787.5683 0.0000 0.0000 24381.2172 -37211.6008 309.8397 -61592.8180 -37034.6825 309.7678 6.6952 53.3364 350613.4921 -4.2866 -3.9564 PRESSURE: 46174500 -276.77 -210.041 124.682 -210.041 -210.086 -45.7243 124.682 -45.7243 -148.814 GPRESSURE: 46174500 -173.148 -177.59 189.722 -67.8273 -114.061 18.9716 102.221 -57.665 -290.335 PRESSAVG: 46174500 0.213044 33.5853 31.9247 33.5853 69.7855 23.0279 31.9247 23.0279 -34.2047 GPRESSAVG: 46174500 0.14861 32.1016 34.4134 33.5955 71.4156 19.6834 32.4082 24.3727 -34.5734 TIMING: 46174500 CPU: 72508.7, 0.00969984/step Wall: 72508.7, 0.00969984/step, 10.3074 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46174500 1871.1007 10394.1225 6873.4619 80.1939 -81433.0564 500.9283 0.0000 0.0000 24299.1172 -37414.1319 308.7963 -61713.2491 -37229.8244 308.6095 -211.8901 -192.5148 349714.4224 11.9313 12.3302 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 225.807 -162.746 -226.862 -162.746 259.831 210.155 -226.862 210.155 397.285 GPRESSURE: 46175000 162.654 -79.5594 -327.546 -137.849 335.071 167.375 -236.18 4.52197 312.462 PRESSAVG: 46175000 2.53629 -4.43188 14.5442 -4.43188 48.5305 -26.9433 14.5442 -26.9433 -4.5805 GPRESSAVG: 46175000 3.10574 -5.08223 16.1424 -5.25387 47.7493 -24.5726 16.4103 -24.8714 -4.44496 TIMING: 46175000 CPU: 72513.6, 0.00974017/step Wall: 72513.6, 0.00974017/step, 10.3489 hours remaining, 3951.605469 MB of memory 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 1952.0089 10449.4668 6861.2757 92.8568 -81653.1303 805.9853 0.0000 0.0000 24371.8058 -37119.7309 309.7201 -61491.5367 -36946.9924 309.4364 294.3078 270.0623 349155.8661 15.4954 15.4700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46175000 LDB: ============= START OF LOAD BALANCING ============== 72518.7 LDB: ============== END OF LOAD BALANCING =============== 72518.7 LDB: =============== DONE WITH MIGRATION ================ 72518.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72519.1 LDB: Largest compute 132 load 0.043005 is 13.1% of average load 0.329331 LDB: Average compute 0.012454 is 3.8% of average load 0.329331 LDB: TIME 72519.1 LOAD: AVG 0.329331 MAX 0.352779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72519.1 LOAD: AVG 0.329331 MAX 0.352779 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72519.1 LOAD: AVG 0.329331 MAX 0.348565 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72519.1 LDB: =============== DONE WITH MIGRATION ================ 72519.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46175500 -102.604 -82.1758 169.531 -82.1758 107.821 -27.0321 169.531 -27.0321 -105.802 GPRESSURE: 46175500 -45.5308 -131.581 334.763 73.1871 171.327 -92.6121 124.241 -192.641 -113.225 PRESSAVG: 46175500 -27.7632 -15.0892 59.5322 -15.0892 92.2893 36.9699 59.5322 36.9699 2.71582 GPRESSAVG: 46175500 -29.3188 -16.9195 61.5069 -16.0618 90.9192 38.7395 59.3774 33.6049 4.60279 TIMING: 46175500 CPU: 72518.4, 0.00972418/step Wall: 72518.4, 0.00972417/step, 10.3306 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46175500 1916.2998 10519.1866 6875.4743 99.8505 -81463.3398 637.4717 0.0000 0.0000 24361.3919 -37053.6649 309.5877 -61415.0568 -36880.0603 310.4963 -33.5281 4.1905 350935.9620 22.4140 22.0678 PRESSURE: 46176000 -478.69 164.766 63.7891 164.766 -833.566 87.4884 63.7891 87.4884 -848.267 GPRESSURE: 46176000 -397.353 46.6626 45.7974 246.685 -833.906 -36.8764 -48.8738 -85.2735 -891.003 PRESSAVG: 46176000 -3.92256 2.28276 45.4544 2.28276 44.8162 80.4338 45.4544 80.4338 -9.27876 GPRESSAVG: 46176000 -3.8223 2.95117 43.3426 3.07089 45.4578 80.142 42.8889 79.0151 -9.20438 TIMING: 46176000 CPU: 72523.3, 0.00981751/step Wall: 72523.3, 0.00981751/step, 10.4284 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46176000 1895.6961 10526.3100 6881.1597 96.9219 -81183.2384 250.5289 0.0000 0.0000 24388.5036 -37144.1183 309.9323 -61532.6219 -36963.9907 310.4932 -720.1743 -707.4207 350184.9870 10.5383 10.8104 PRESSURE: 46176500 282.012 -236.924 -41.7173 -236.924 -81.8861 88.0243 -41.7173 88.0243 -347.101 GPRESSURE: 46176500 222.19 -276.187 40.4509 -316.735 -104.604 -67.0847 114.606 64.6248 -193.907 PRESSAVG: 46176500 -25.0678 24.1666 55.7696 24.1666 -38.8049 -11.9061 55.7696 -11.9061 8.24256 GPRESSAVG: 46176500 -25.6671 23.8632 55.9461 23.8036 -37.9331 -13.2523 56.5033 -10.8552 8.53999 TIMING: 46176500 CPU: 72528.2, 0.00978041/step Wall: 72528.2, 0.00978041/step, 10.3876 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46176500 1864.6726 10413.5234 6900.0946 72.3825 -81418.5694 734.4365 0.0000 0.0000 24370.4511 -37063.0086 309.7029 -61433.4597 -36883.0137 310.2439 -48.9918 -25.4403 350354.9958 -18.5434 -18.3534 LDB: ============= START OF LOAD BALANCING ============== 72534.3 LDB: ============== END OF LOAD BALANCING =============== 72534.3 LDB: =============== DONE WITH MIGRATION ================ 72534.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72534.7 LDB: Largest compute 2515 load 0.044099 is 13.4% of average load 0.328309 LDB: Average compute 0.012443 is 3.8% of average load 0.328309 LDB: TIME 72534.7 LOAD: AVG 0.328309 MAX 0.351638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72534.7 LOAD: AVG 0.328309 MAX 0.351638 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72534.7 LOAD: AVG 0.328309 MAX 0.347457 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72534.7 LDB: =============== DONE WITH MIGRATION ================ 72534.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46177000 -131.248 -85.0206 -270.212 -85.0206 63.1659 -140.943 -270.212 -140.943 -338.452 GPRESSURE: 46177000 -36.0093 115.702 -243.598 -77.905 -69.1681 -64.3167 -233.929 -230.033 -263.882 PRESSAVG: 46177000 -18.8476 -8.91943 -18.1882 -8.91943 25.1674 8.83214 -18.1882 8.83214 -20.5401 GPRESSAVG: 46177000 -17.3698 -6.99722 -16.3231 -9.99417 25.3232 10.0216 -19.656 6.46237 -19.7421 TIMING: 46177000 CPU: 72533.1, 0.00964781/step Wall: 72533.1, 0.00964781/step, 10.2454 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46177000 1887.1719 10412.8000 6915.2677 93.7262 -81183.4041 417.6893 0.0000 0.0000 24502.1617 -36954.5874 311.3767 -61456.7490 -36766.0413 310.5848 -135.5112 -123.0197 349968.9762 -4.7401 -3.9296 PRESSURE: 46177500 353.831 -41.9316 -273.05 -41.9316 -114.066 48.1637 -273.05 48.1637 538.29 GPRESSURE: 46177500 226.757 112.276 -187.887 -53.7052 75.7541 76.695 -430.469 91.9528 525.263 PRESSAVG: 46177500 -1.4454 -6.5013 -36.3331 -6.5013 -1.19263 3.73233 -36.3331 3.73233 35.842 GPRESSAVG: 46177500 -1.417 -8.58272 -37.7912 -6.67452 -0.474698 3.41442 -35.5446 4.48479 34.2177 TIMING: 46177500 CPU: 72537.9, 0.00966716/step Wall: 72537.9, 0.00966716/step, 10.2646 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46177500 1910.1807 10596.8811 6867.1229 99.2439 -81523.8896 718.2371 0.0000 0.0000 24432.9549 -36899.2690 310.4972 -61332.2239 -36726.2080 310.9198 259.3518 275.9247 349754.6121 11.0680 10.7753 PRESSURE: 46178000 -409.935 -37.4696 -55.9431 -37.4696 -103.886 21.7296 -55.9431 21.7296 151.306 GPRESSURE: 46178000 -416.989 -131.982 -7.85035 25.1431 -82.392 13.6077 105.482 129.146 171.797 PRESSAVG: 46178000 -77.9082 16.5044 37.2736 16.5044 61.035 55.8333 37.2736 55.8333 12.7726 GPRESSAVG: 46178000 -77.7816 17.0897 37.1066 16.0519 60.8675 54.8164 35.6393 53.7242 13.8648 TIMING: 46178000 CPU: 72542.8, 0.00978696/step Wall: 72542.8, 0.00978695/step, 10.3905 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46178000 1904.7616 10303.3645 6856.5248 84.0995 -81197.4849 598.3435 0.0000 0.0000 24342.9814 -37107.4096 309.3538 -61450.3910 -36920.8716 310.8325 -120.8384 -109.1950 351727.1775 -1.3669 -1.0164 PRESSURE: 46178500 85.59 -36.5618 -186.119 -36.5618 -260.818 -40.3591 -186.119 -40.3591 361.665 GPRESSURE: 46178500 113.792 103.614 -215.721 -123.155 -253.434 -204.348 211.779 11.7182 347.691 PRESSAVG: 46178500 -58.8039 -9.74719 -36.2729 -9.74719 35.7049 41.7619 -36.2729 41.7619 -11.2833 GPRESSAVG: 46178500 -58.3231 -8.68783 -36.7732 -9.30288 35.8005 40.742 -36.6001 44.2135 -14.3934 TIMING: 46178500 CPU: 72547.7, 0.00981549/step Wall: 72547.7, 0.00981549/step, 10.4194 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46178500 1883.7037 10327.5132 6898.8727 82.4712 -81542.8370 705.0023 0.0000 0.0000 24574.7001 -37070.5738 312.2985 -61645.2739 -36893.1783 310.4179 62.1458 69.3498 349360.1599 -11.4607 -12.3053 LDB: ============= START OF LOAD BALANCING ============== 72549.9 LDB: ============== END OF LOAD BALANCING =============== 72549.9 LDB: =============== DONE WITH MIGRATION ================ 72549.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72550.3 LDB: Largest compute 98 load 0.042454 is 12.8% of average load 0.331525 LDB: Average compute 0.012475 is 3.8% of average load 0.331525 LDB: TIME 72550.3 LOAD: AVG 0.331525 MAX 0.355393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72550.3 LOAD: AVG 0.331525 MAX 0.355393 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72550.3 LOAD: AVG 0.331525 MAX 0.351002 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72550.3 LDB: =============== DONE WITH MIGRATION ================ 72550.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46179000 661.428 -19.2865 70.6905 -19.2865 206.903 -89.2092 70.6905 -89.2092 421.388 GPRESSURE: 46179000 600.063 -0.411837 -45.8182 -28.044 359.001 13.357 137.957 -134.084 447.906 PRESSAVG: 46179000 -26.0862 36.795 -13.9508 36.795 3.74531 71.1765 -13.9508 71.1765 7.13539 GPRESSAVG: 46179000 -27.57 36.3786 -15.8359 35.7275 4.03613 71.0158 -14.3482 72.4085 8.19546 TIMING: 46179000 CPU: 72552.6, 0.00985109/step Wall: 72552.6, 0.00985109/step, 10.4558 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46179000 1860.8912 10269.9536 6881.5376 88.7885 -81523.2651 734.5559 0.0000 0.0000 24295.6447 -37391.8937 308.7522 -61687.5384 -37221.0389 309.4896 429.9064 468.9895 348691.6250 -5.0685 -5.1128 PRESSURE: 46179500 -323.025 1.92689 -90.6468 1.92689 195.534 256.981 -90.6468 256.981 -990.436 GPRESSURE: 46179500 -368.598 -36.8716 -197.002 35.6563 232.132 205.798 110.283 283.001 -956.492 PRESSAVG: 46179500 -5.56913 26.0705 26.3056 26.0705 0.805387 22.3778 26.3056 22.3778 -18.9327 GPRESSAVG: 46179500 -4.907 26.308 26.9327 24.4913 0.400885 20.93 27.0561 24.4428 -19.8417 TIMING: 46179500 CPU: 72557.5, 0.00982613/step Wall: 72557.5, 0.00982613/step, 10.428 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46179500 1904.7154 10393.3438 6848.7067 93.0923 -81367.9134 603.9142 0.0000 0.0000 24541.6356 -36982.5054 311.8783 -61524.1410 -36806.6409 308.8583 -372.6422 -364.3195 350517.5523 -7.8988 -8.1159 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 566.407 45.0872 370.032 45.0872 334.376 -132.2 370.032 -132.2 -327.493 GPRESSURE: 46180000 524.792 20.6778 338.711 120.446 447.96 -190.719 391.659 -165.663 -341.888 PRESSAVG: 46180000 11.4297 -49.5635 -0.435158 -49.5635 11.2283 -20.4439 -0.435158 -20.4439 4.42523 GPRESSAVG: 46180000 11.859 -50.9919 0.975712 -48.2816 10.5415 -19.7188 -1.99161 -18.8207 2.96929 TIMING: 46180000 CPU: 72562.5, 0.00991366/step Wall: 72562.5, 0.00991366/step, 10.5195 hours remaining, 3951.605469 MB of memory 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 1894.9283 10348.0293 6820.2032 96.4662 -81220.0739 566.0542 0.0000 0.0000 24418.0203 -37076.3724 310.3074 -61494.3927 -36888.8984 310.8086 191.0967 210.2878 349494.2190 9.0278 8.4566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46180000 LDB: ============= START OF LOAD BALANCING ============== 72565.7 LDB: ============== END OF LOAD BALANCING =============== 72565.7 LDB: =============== DONE WITH MIGRATION ================ 72565.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72566.1 LDB: Largest compute 95 load 0.045446 is 13.8% of average load 0.328894 LDB: Average compute 0.012457 is 3.8% of average load 0.328894 LDB: TIME 72566.1 LOAD: AVG 0.328894 MAX 0.349822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72566.1 LOAD: AVG 0.328894 MAX 0.349822 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72566.1 LOAD: AVG 0.328894 MAX 0.348166 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72566.1 LDB: =============== DONE WITH MIGRATION ================ 72566.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46180500 -25.9106 -224.347 22.8542 -224.347 -448.712 249.59 22.8542 249.59 248.921 GPRESSURE: 46180500 -164.337 -255.341 68.5119 -120.321 -379.071 493.355 -65.1369 405.728 372.6 PRESSAVG: 46180500 -25.9294 33.1781 18.8357 33.1781 84.3326 44.7734 18.8357 44.7734 2.62777 GPRESSAVG: 46180500 -24.7645 35.0822 19.1773 34.7615 83.1697 44.913 20.0046 45.7277 2.14078 TIMING: 46180500 CPU: 72567.4, 0.00991205/step Wall: 72567.4, 0.00991205/step, 10.5164 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46180500 1888.2776 10407.9436 6873.5895 87.2958 -81648.9420 764.7652 0.0000 0.0000 24513.6067 -37113.4635 311.5221 -61627.0702 -36929.7010 309.8956 -75.2340 -56.9358 350257.3275 20.3436 20.1820 PRESSURE: 46181000 239.176 55.0202 -315.621 55.0202 193.386 10.8145 -315.621 10.8145 176.277 GPRESSURE: 46181000 272.235 134.186 -238.985 -33.7299 134.597 -75.8935 -343.881 111.972 303.893 PRESSAVG: 46181000 -9.76531 9.71918 -33.4583 9.71918 79.1659 58.1206 -33.4583 58.1206 -12.7008 GPRESSAVG: 46181000 -9.59935 10.7518 -33.8737 10.0503 79.6978 58.1121 -34.7522 58.1173 -11.7548 TIMING: 46181000 CPU: 72572.3, 0.00975706/step Wall: 72572.3, 0.00975706/step, 10.3506 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46181000 1915.4444 10538.3367 6932.4686 81.1525 -81540.4058 665.1781 0.0000 0.0000 24499.5229 -36908.3027 311.3431 -61407.8256 -36732.9509 310.6188 202.9466 236.9084 348554.7358 18.9000 19.4479 PRESSURE: 46181500 170.032 210.48 -327.666 210.48 -72.9033 -110.703 -327.666 -110.703 -272.246 GPRESSURE: 46181500 331 155.691 -319.443 374.333 -141.902 -69.9138 -212.553 66.5253 -313.886 PRESSAVG: 46181500 -24.1194 20.9031 -35.5684 20.9031 21.9881 13.7354 -35.5684 13.7354 -11.2895 GPRESSAVG: 46181500 -23.1851 20.8931 -35.9462 18.7702 21.1024 13.9919 -37.3272 16.2458 -10.7616 TIMING: 46181500 CPU: 72577.3, 0.00989998/step Wall: 72577.3, 0.00989998/step, 10.5009 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46181500 1877.2288 10617.9810 6935.0169 100.9754 -81549.2033 553.2929 0.0000 0.0000 24439.3442 -37025.3640 310.5784 -61464.7082 -36852.0449 310.5023 -58.3722 -41.5962 349744.1058 -4.4736 -4.2814 LDB: ============= START OF LOAD BALANCING ============== 72581.4 LDB: ============== END OF LOAD BALANCING =============== 72581.4 LDB: =============== DONE WITH MIGRATION ================ 72581.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72581.8 LDB: Largest compute 98 load 0.042142 is 12.8% of average load 0.329063 LDB: Average compute 0.012458 is 3.8% of average load 0.329063 LDB: TIME 72581.8 LOAD: AVG 0.329063 MAX 0.354152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72581.8 LOAD: AVG 0.329063 MAX 0.354152 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72581.8 LOAD: AVG 0.329063 MAX 0.346593 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72581.8 LDB: =============== DONE WITH MIGRATION ================ 72581.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46182000 -300.557 61.0514 -222.671 61.0514 -146.741 227.394 -222.671 227.394 121.441 GPRESSURE: 46182000 -209.773 33.5603 -210.519 64.1049 -55.6729 182.879 -407.44 173.756 -20.6915 PRESSAVG: 46182000 12.625 35.2647 8.91799 35.2647 -36.2679 -2.29811 8.91799 -2.29811 22.2457 GPRESSAVG: 46182000 12.323 35.6427 6.9831 36.9449 -34.3369 -1.95549 9.22066 -3.68149 20.5298 TIMING: 46182000 CPU: 72582.2, 0.00983044/step Wall: 72582.2, 0.00983044/step, 10.4257 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46182000 1893.9537 10449.8962 6948.8971 80.6619 -81657.4640 794.8101 0.0000 0.0000 24345.1534 -37144.0916 309.3814 -61489.2450 -36962.6003 310.8991 -108.6192 -95.3792 350428.7240 -0.4657 -0.4947 PRESSURE: 46182500 -410.066 364.373 -337.358 364.373 -492.752 237.633 -337.358 237.633 -26.9208 GPRESSURE: 46182500 -286.814 382.574 -311.775 250.441 -443.551 182.888 -363.445 373.416 -135.146 PRESSAVG: 46182500 45.8903 -12.2306 -20.3684 -12.2306 -59.4876 42.5201 -20.3684 42.5201 23.1153 GPRESSAVG: 46182500 48.7278 -10.7226 -21.2626 -12.9091 -59.4711 41.2422 -19.3381 44.3474 21.7799 TIMING: 46182500 CPU: 72587.1, 0.0097759/step Wall: 72587.1, 0.0097759/step, 10.3665 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46182500 1884.5072 10534.5090 6845.9058 95.2781 -81717.0101 644.4737 0.0000 0.0000 24262.9669 -37449.3693 308.3369 -61712.3363 -37267.5028 309.4917 -309.9128 -288.5035 350651.8125 3.1727 3.6789 PRESSURE: 46183000 9.47498 32.5195 307.96 32.5195 -148.747 179.159 307.96 179.159 -531.221 GPRESSURE: 46183000 28.172 -39.7825 206.012 -31.1349 -186.084 -0.703909 204.274 196.283 -485.413 PRESSAVG: 46183000 37.7395 18.3941 -32.3253 18.3941 52.8765 40.8655 -32.3253 40.8655 -43.1143 GPRESSAVG: 46183000 37.4317 20.0632 -32.2513 16.8666 51.1808 41.3177 -32.8054 40.4661 -41.7187 TIMING: 46183000 CPU: 72592, 0.00976024/step Wall: 72592, 0.00976024/step, 10.3486 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46183000 1906.0542 10501.1873 6891.0686 93.1460 -81322.4317 345.1341 0.0000 0.0000 24548.0034 -37037.8381 311.9592 -61585.8415 -36857.9673 310.1793 -223.4978 -214.4414 350172.9357 15.8339 15.6313 LDB: ============= START OF LOAD BALANCING ============== 72597.1 LDB: ============== END OF LOAD BALANCING =============== 72597.1 LDB: =============== DONE WITH MIGRATION ================ 72597.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72597.5 LDB: Largest compute 98 load 0.042426 is 12.9% of average load 0.329778 LDB: Average compute 0.012437 is 3.8% of average load 0.329778 LDB: TIME 72597.5 LOAD: AVG 0.329778 MAX 0.354045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72597.5 LOAD: AVG 0.329778 MAX 0.354045 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72597.5 LOAD: AVG 0.329778 MAX 0.348649 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72597.5 LDB: =============== DONE WITH MIGRATION ================ 72597.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46183500 276.681 -20.2592 -56.0077 -20.2592 406.047 -11.6735 -56.0077 -11.6735 270.916 GPRESSURE: 46183500 177.761 -25.4365 -158.637 -113.499 537.91 -14.2386 -83.518 -129.858 318.448 PRESSAVG: 46183500 -44.8224 -16.1099 -87.5712 -16.1099 80.4247 -22.3372 -87.5712 -22.3372 5.17777 GPRESSAVG: 46183500 -44.1244 -14.4351 -88.0807 -16.5757 79.0803 -22.8461 -88.8446 -19.583 4.76427 TIMING: 46183500 CPU: 72596.8, 0.00974762/step Wall: 72596.8, 0.00974762/step, 10.3338 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46183500 1897.5997 10550.6951 6955.1707 93.8858 -81915.3116 938.9835 0.0000 0.0000 24424.9461 -37054.0306 310.3954 -61478.9767 -36890.2869 310.4445 317.8814 344.7062 349607.0373 13.5934 13.2401 PRESSURE: 46184000 250.442 -201.15 -55.1152 -201.15 595.719 138.635 -55.1152 138.635 367.917 GPRESSURE: 46184000 240.464 -244.586 115.707 -144.136 639.929 -7.44558 20.434 257.9 385.866 PRESSAVG: 46184000 15.9583 -3.25714 0.833735 -3.25714 -9.58293 48.64 0.833735 48.64 -0.809271 GPRESSAVG: 46184000 15.2626 -3.05997 1.35346 0.0858071 -9.28814 48.8477 2.25856 51.2137 0.407022 TIMING: 46184000 CPU: 72601.7, 0.00970478/step Wall: 72601.7, 0.00970478/step, 10.2871 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46184000 1950.6807 10510.1823 6947.7683 91.4937 -81528.6765 722.8155 0.0000 0.0000 24368.8651 -36936.8710 309.6827 -61305.7361 -36770.3511 309.8492 404.6929 422.0866 350409.3540 1.8554 2.1272 PRESSURE: 46184500 158.747 291.975 -95.1164 291.975 116.697 153.748 -95.1164 153.748 -699.034 GPRESSURE: 46184500 273.599 80.7068 -11.3142 255.844 -13.5944 288.051 -215.541 -54.2166 -616.286 PRESSAVG: 46184500 -47.3836 -0.0237558 42.9385 -0.0237558 48.0154 7.15188 42.9385 7.15188 -3.2897 GPRESSAVG: 46184500 -45.1192 1.59243 42.3271 0.632502 46.1805 5.97458 39.463 4.74836 -4.20934 TIMING: 46184500 CPU: 72606.5, 0.0096297/step Wall: 72606.5, 0.0096297/step, 10.2061 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46184500 1877.8701 10472.4399 6951.0207 81.3433 -81221.6934 540.1095 0.0000 0.0000 24443.3524 -36855.5575 310.6293 -61298.9100 -36679.2159 310.6970 -141.1966 -118.7606 350540.3670 -0.8860 -1.0494 LDB: ============= START OF LOAD BALANCING ============== 72612.5 LDB: ============== END OF LOAD BALANCING =============== 72612.5 LDB: =============== DONE WITH MIGRATION ================ 72612.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72612.9 LDB: Largest compute 2503 load 0.042425 is 12.8% of average load 0.331354 LDB: Average compute 0.012446 is 3.8% of average load 0.331354 LDB: TIME 72612.9 LOAD: AVG 0.331354 MAX 0.35289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72612.9 LOAD: AVG 0.331354 MAX 0.35289 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72612.9 LOAD: AVG 0.331354 MAX 0.35085 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72612.9 LDB: =============== DONE WITH MIGRATION ================ 72612.9 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 165.844 -398.728 -49.7643 -398.728 227.211 413.732 -49.7643 413.732 175.206 GPRESSURE: 46185000 42.3293 -399.33 82.636 -358.891 383.077 522.003 -114.679 424.049 203.195 PRESSAVG: 46185000 -132.102 -17.4003 -28.3806 -17.4003 107.362 -38.9335 -28.3806 -38.9335 30.1248 GPRESSAVG: 46185000 -132.119 -17.5231 -29.4149 -16.3156 106.958 -40.1333 -26.0071 -35.3172 29.7575 TIMING: 46185000 CPU: 72611.3, 0.00968332/step Wall: 72611.3, 0.00968332/step, 10.2616 hours remaining, 3951.605469 MB of memory 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 1894.8602 10550.0110 6937.8308 78.2457 -81494.2536 603.9916 0.0000 0.0000 24458.8192 -36970.4951 310.8259 -61429.3143 -36795.9326 311.5277 189.4204 209.5339 349756.1257 1.7947 1.5322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46185000 PRESSURE: 46185500 126.697 511.007 -51.2372 511.007 245.667 -36.9655 -51.2372 -36.9655 -381.505 GPRESSURE: 46185500 149.431 428.475 -122.488 343.238 122.987 30.9904 -61.9129 -88.0155 -268.005 PRESSAVG: 46185500 -83.9086 27.5982 -33.9693 27.5982 68.9358 33.5088 -33.9693 33.5088 11.3769 GPRESSAVG: 46185500 -82.9109 25.447 -34.3328 27.6385 67.1127 33.5906 -34.6962 33.3579 11.0946 TIMING: 46185500 CPU: 72616.2, 0.009745/step Wall: 72616.2, 0.00974501/step, 10.3256 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46185500 1862.0228 10509.6875 6921.7131 99.2737 -81294.0682 462.4007 0.0000 0.0000 24247.8232 -37191.1472 308.1445 -61438.9704 -37012.5837 309.4941 -3.0472 1.4710 350891.3442 -1.1986 -1.5678 PRESSURE: 46186000 -208.574 -132.083 231.665 -132.083 -98.1814 -664.312 231.665 -664.312 486.83 GPRESSURE: 46186000 -139.693 -191.98 210.983 -101.488 -147.64 -757.238 202.397 -586.26 566.028 PRESSAVG: 46186000 -53.7803 95.7432 89.7173 95.7432 70.7583 31.7661 89.7173 31.7661 -1.98423 GPRESSAVG: 46186000 -55.3257 94.7096 88.7388 97.3468 71.6892 31.5922 88.3213 31.7439 -1.28216 TIMING: 46186000 CPU: 72621.1, 0.00968559/step Wall: 72621.1, 0.00968558/step, 10.2613 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46186000 1889.7945 10497.3136 6883.6492 84.4002 -81311.1477 507.4403 0.0000 0.0000 24530.4080 -36918.1419 311.7356 -61448.5499 -36738.3738 309.6948 60.0251 92.8984 349510.4827 4.9979 5.0271 PRESSURE: 46186500 -42.9098 365.995 238.427 365.995 186.413 -0.755489 238.427 -0.755489 306.02 GPRESSURE: 46186500 49.6564 178.956 209.898 354.421 172.529 94.8667 205.931 160.186 301.673 PRESSAVG: 46186500 17.1721 14.6652 -20.4137 14.6652 28.126 -95.5957 -20.4137 -95.5957 33.1559 GPRESSAVG: 46186500 16.4251 18.1053 -21.4071 12.7767 29.3739 -96.1698 -21.034 -95.2743 32.0946 TIMING: 46186500 CPU: 72625.9, 0.00973071/step Wall: 72625.9, 0.00973071/step, 10.3078 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46186500 1850.0650 10349.0302 6884.7679 99.0685 -81708.7438 835.3344 0.0000 0.0000 24270.6843 -37419.7934 308.4350 -61690.4778 -37235.4065 309.4482 149.8413 174.6196 349270.3624 26.1513 25.9645 LDB: ============= START OF LOAD BALANCING ============== 72628.1 LDB: ============== END OF LOAD BALANCING =============== 72628.1 LDB: =============== DONE WITH MIGRATION ================ 72628.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72628.5 LDB: Largest compute 100 load 0.043428 is 13.2% of average load 0.329411 LDB: Average compute 0.012423 is 3.8% of average load 0.329411 LDB: TIME 72628.5 LOAD: AVG 0.329411 MAX 0.358062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72628.5 LOAD: AVG 0.329411 MAX 0.358062 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72628.5 LOAD: AVG 0.329411 MAX 0.348961 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72628.5 LDB: =============== DONE WITH MIGRATION ================ 72628.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46187000 -22.6745 161.695 262.733 161.695 241.478 -236.59 262.733 -236.59 -35.2986 GPRESSURE: 46187000 87.0258 351.885 73.5266 367.885 321.987 -327.246 335.25 -134.75 -217.221 PRESSAVG: 46187000 -43.9674 32.1018 3.86665 32.1018 -4.89784 -20.5238 3.86665 -20.5238 0.161076 GPRESSAVG: 46187000 -43.405 32.4736 2.70023 31.9091 -4.04706 -21.4467 1.89249 -20.816 -0.137956 TIMING: 46187000 CPU: 72630.7, 0.00963945/step Wall: 72630.7, 0.00963945/step, 10.2098 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46187000 1854.0471 10548.2978 6892.9458 97.4755 -81437.1766 649.5586 0.0000 0.0000 24315.4655 -37079.3862 309.0041 -61394.8517 -36892.5407 309.5467 61.1682 63.9306 350542.0858 -16.2347 -15.8633 PRESSURE: 46187500 256.246 101.788 -269.441 101.788 -26.2491 -251.256 -269.441 -251.256 -294.763 GPRESSURE: 46187500 340.619 81.9504 -214.654 110.646 -91.9553 -206.758 -216.752 -157.803 -233.331 PRESSAVG: 46187500 22.0345 20.4663 15.6392 20.4663 -69.7921 14.9155 15.6392 14.9155 -13.2388 GPRESSAVG: 46187500 23.0459 19.9746 16.5413 21.1902 -70.5916 14.1589 17.8445 14.5075 -13.7863 TIMING: 46187500 CPU: 72635.6, 0.00970068/step Wall: 72635.6, 0.00970068/step, 10.2733 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46187500 1893.7277 10381.1363 6976.8916 93.6102 -81796.6232 760.9049 0.0000 0.0000 24434.7269 -37255.6256 310.5197 -61690.3525 -37072.9519 309.6141 -21.5888 5.1106 350311.2367 -20.3321 -20.4440 PRESSURE: 46188000 164.719 -44.2039 248.619 -44.2039 1.69345 11.8745 248.619 11.8745 231.362 GPRESSURE: 46188000 144.625 84.5738 215.375 -16.0688 -7.19347 -9.16303 227.778 122.217 342.48 PRESSAVG: 46188000 35.7413 56.7368 29.9396 56.7368 -38.4727 6.47425 29.9396 6.47425 -28.372 GPRESSAVG: 46188000 35.3116 55.6225 29.3316 57.5234 -39.9648 6.93724 29.3249 6.755 -27.4233 TIMING: 46188000 CPU: 72640.5, 0.0097324/step Wall: 72640.5, 0.0097324/step, 10.3055 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46188000 1922.1607 10404.2675 6898.8100 84.8270 -81804.9875 985.6383 0.0000 0.0000 24439.9840 -37069.3001 310.5865 -61509.2840 -36892.0727 310.3005 132.5916 159.9706 350938.6025 -10.3678 -10.6922 LDB: ============= START OF LOAD BALANCING ============== 72643.6 LDB: ============== END OF LOAD BALANCING =============== 72643.6 LDB: =============== DONE WITH MIGRATION ================ 72643.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72644 LDB: Largest compute 2619 load 0.043126 is 13.1% of average load 0.329456 LDB: Average compute 0.012419 is 3.8% of average load 0.329456 LDB: TIME 72644 LOAD: AVG 0.329456 MAX 0.356248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72644 LOAD: AVG 0.329456 MAX 0.356248 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72644 LOAD: AVG 0.329456 MAX 0.348304 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72644 LDB: =============== DONE WITH MIGRATION ================ 72644 Info: useSync: 1 useProxySync: 0 PRESSURE: 46188500 -444.618 -287.737 268.387 -287.737 450.701 -166.707 268.387 -166.707 -110.714 GPRESSURE: 46188500 -253.549 -267.466 204.973 -169.101 326.228 -203.517 212.221 -78.0208 -128.01 PRESSAVG: 46188500 30.5662 63.1929 -14.5726 63.1929 -52.0738 -39.6511 -14.5726 -39.6511 4.75806 GPRESSAVG: 46188500 30.1023 64.9134 -15.5707 61.6998 -52.0123 -38.885 -12.9197 -39.7979 4.85454 TIMING: 46188500 CPU: 72645.3, 0.00970327/step Wall: 72645.3, 0.00970327/step, 10.2733 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46188500 1947.2013 10510.9332 6891.2233 94.3101 -81716.7784 697.9829 0.0000 0.0000 24356.7801 -37218.3476 309.5291 -61575.1276 -37043.1287 309.6558 -34.8772 -18.4436 349955.4521 -5.5832 -5.6851 PRESSURE: 46189000 23.7565 183.581 -33.5144 183.581 221.389 -442.48 -33.5144 -442.48 -82.2109 GPRESSURE: 46189000 50.1144 140.765 -57.1195 11.5545 291.581 -259.936 -72.3035 -199.882 -62.1041 PRESSAVG: 46189000 -21.9208 -1.0709 53.4324 -1.0709 44.5902 -58.9379 53.4324 -58.9379 35.0773 GPRESSAVG: 46189000 -23.3513 -3.95209 54.6404 0.23518 44.474 -58.8973 51.3325 -59.0776 35.9163 TIMING: 46189000 CPU: 72650.2, 0.00975764/step Wall: 72650.2, 0.00975764/step, 10.3296 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46189000 1936.1971 10319.1998 6890.6340 86.1325 -81553.2115 715.1427 0.0000 0.0000 24340.2724 -37265.6330 309.3193 -61605.9054 -37097.1279 309.1532 54.3114 93.1970 350636.0679 19.2489 19.0130 PRESSURE: 46189500 29.2672 -121.894 -316.615 -121.894 31.8718 -327.136 -316.615 -327.136 302.82 GPRESSURE: 46189500 -22.8687 -138.126 -329.147 -41.5474 133.538 -466.113 -274.32 -59.0732 349.74 PRESSAVG: 46189500 52.206 -42.0209 -13.945 -42.0209 20.2754 -47.5943 -13.945 -47.5943 29.4472 GPRESSAVG: 46189500 50.7741 -43.7795 -13.8384 -43.0157 19.5139 -46.7795 -12.4888 -46.126 28.7708 TIMING: 46189500 CPU: 72655.1, 0.00974401/step Wall: 72655.1, 0.00974401/step, 10.3138 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46189500 1892.1752 10417.0661 6913.1033 97.1374 -81361.3443 690.8129 0.0000 0.0000 24610.5101 -36740.5393 312.7536 -61351.0494 -36560.7312 309.9260 121.3197 153.4699 350195.7698 33.9762 33.0196 LDB: ============= START OF LOAD BALANCING ============== 72659.2 LDB: ============== END OF LOAD BALANCING =============== 72659.2 LDB: =============== DONE WITH MIGRATION ================ 72659.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72659.6 LDB: Largest compute 2503 load 0.043501 is 13.2% of average load 0.329860 LDB: Average compute 0.012428 is 3.8% of average load 0.329860 LDB: TIME 72659.6 LOAD: AVG 0.32986 MAX 0.349939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72659.6 LOAD: AVG 0.32986 MAX 0.349939 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72659.6 LOAD: AVG 0.32986 MAX 0.348915 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72659.6 LDB: =============== DONE WITH MIGRATION ================ 72659.6 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 573.956 30.9739 -86.0558 30.9739 53.3246 -128.629 -86.0558 -128.629 165.453 GPRESSURE: 46190000 492.164 137.992 -165.848 60.1822 77.541 -101.881 169.64 -199.245 224.889 PRESSAVG: 46190000 35.0693 -36.6516 0.990198 -36.6516 -55.4169 -35.0935 0.990198 -35.0935 -2.75882 GPRESSAVG: 46190000 35.6648 -35.9904 1.63734 -36.6646 -54.8502 -34.0401 3.31677 -34.1393 -3.20798 TIMING: 46190000 CPU: 72660, 0.00983157/step Wall: 72660, 0.00983157/step, 10.4051 hours remaining, 3951.605469 MB of memory 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 1860.3817 10473.9916 6905.8380 84.5178 -81548.1721 702.6598 0.0000 0.0000 24454.9182 -37065.8650 310.7763 -61520.7832 -36886.4430 309.9104 264.2446 264.8646 349582.6992 -7.7021 -7.4645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46190000 PRESSURE: 46190500 88.4763 148.881 -63.2282 148.881 -23.3476 30.4887 -63.2282 30.4887 90.8608 GPRESSURE: 46190500 105.684 150.57 -94.8135 245.718 -68.8016 81.1969 -59.9171 77.8205 180.352 PRESSAVG: 46190500 61.6836 -3.19938 12.3284 -3.19938 -14.4229 -1.68703 12.3284 -1.68703 19.3839 GPRESSAVG: 46190500 62.7676 -1.29678 12.1339 -1.96693 -15.281 -1.73704 10.1814 0.0620048 20.4811 TIMING: 46190500 CPU: 72664.9, 0.00976619/step Wall: 72664.9, 0.00976619/step, 10.3345 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46190500 1890.3555 10419.2531 6916.5211 83.2254 -81525.8107 598.8092 0.0000 0.0000 24399.3027 -37218.3437 310.0695 -61617.6464 -37040.2208 308.9735 51.9965 72.4115 348172.4241 22.2149 22.6559 PRESSURE: 46191000 139.262 264.091 393.789 264.091 -55.7108 -21.8683 393.789 -21.8683 906.007 GPRESSURE: 46191000 152.411 94.0737 362.429 -22.8694 146.429 -117.954 293.834 31.3246 716.994 PRESSAVG: 46191000 16.6705 34.1856 26.4829 34.1856 -61.3677 -22.7738 26.4829 -22.7738 8.69847 GPRESSAVG: 46191000 15.4398 32.2239 26.8226 32.1198 -60.124 -23.5165 24.1956 -21.299 8.88781 TIMING: 46191000 CPU: 72669.7, 0.00963451/step Wall: 72669.7, 0.00963451/step, 10.1938 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46191000 1844.0783 10406.7776 6879.0265 89.1992 -81669.9506 778.9765 0.0000 0.0000 24488.2685 -37183.6240 311.2001 -61671.8926 -37002.2749 309.4562 329.8528 338.6113 349984.4355 -11.9996 -11.9321 LDB: ============= START OF LOAD BALANCING ============== 72674.8 LDB: ============== END OF LOAD BALANCING =============== 72674.8 LDB: =============== DONE WITH MIGRATION ================ 72674.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72675.2 LDB: Largest compute 2523 load 0.044780 is 13.6% of average load 0.329749 LDB: Average compute 0.012453 is 3.8% of average load 0.329749 LDB: TIME 72675.2 LOAD: AVG 0.329749 MAX 0.357751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72675.2 LOAD: AVG 0.329749 MAX 0.357751 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72675.2 LOAD: AVG 0.329749 MAX 0.348933 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72675.2 LDB: =============== DONE WITH MIGRATION ================ 72675.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46191500 118.402 -88.7073 -390.034 -88.7073 -293.309 86.6049 -390.034 86.6049 -141.747 GPRESSURE: 46191500 155.41 -34.2792 -302.569 -153.985 -168.04 -27.5841 -448.642 24.806 -190.288 PRESSAVG: 46191500 51.1032 -7.99631 14.9839 -7.99631 -47.1057 -7.15661 14.9839 -7.15661 -33.078 GPRESSAVG: 46191500 52.4093 -7.72462 15.0495 -7.86427 -45.329 -7.47706 15.7063 -8.07938 -34.1503 TIMING: 46191500 CPU: 72674.5, 0.00971279/step Wall: 72674.5, 0.00971279/step, 10.2753 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46191500 1876.6833 10432.8576 6887.9456 99.9793 -81500.1082 576.6491 0.0000 0.0000 24434.8004 -37191.1928 310.5206 -61625.9932 -37021.9421 310.3843 -105.5512 -67.6393 350412.4030 -9.6935 -9.0233 PRESSURE: 46192000 66.5409 -214.217 283.841 -214.217 -211.989 -253.02 283.841 -253.02 -82.7727 GPRESSURE: 46192000 -124.473 75.0684 112.436 -238.212 56.6289 -150.094 392.331 -332.619 -124.202 PRESSAVG: 46192000 30.2043 18.4684 -7.49274 18.4684 17.5634 -55.316 -7.49274 -55.316 8.31394 GPRESSAVG: 46192000 30.5705 21.8831 -5.79968 18.8846 17.3825 -52.5702 -5.94679 -56.5392 9.61954 TIMING: 46192000 CPU: 72679.4, 0.00965436/step Wall: 72679.4, 0.00965436/step, 10.2122 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46192000 1875.8659 10509.9331 6872.2268 85.0221 -81546.1510 678.5892 0.0000 0.0000 24318.5949 -37205.9191 309.0439 -61524.5140 -37023.2467 309.7420 -76.0736 -64.0156 349580.1198 18.6939 19.1908 PRESSURE: 46192500 -218.744 -34.6504 68.2183 -34.6504 -50.181 25.0359 68.2183 25.0359 580.046 GPRESSURE: 46192500 -180.565 -87.6758 -16.8867 -174.102 5.3637 61.1822 219.792 -48.315 581.462 PRESSAVG: 46192500 -0.0606928 83.8074 48.9423 83.8074 -46.5007 -17.8913 48.9423 -17.8913 -3.58659 GPRESSAVG: 46192500 -0.860927 82.0608 48.0931 83.6698 -47.6375 -17.3578 48.8637 -16.405 -2.86945 TIMING: 46192500 CPU: 72684.2, 0.00972747/step Wall: 72684.2, 0.00972747/step, 10.2882 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46192500 1887.6872 10577.1625 6875.3670 88.5953 -81462.1515 696.5396 0.0000 0.0000 24486.7816 -36850.0183 311.1812 -61336.8000 -36671.9826 310.6720 103.7070 135.4204 350640.4984 -16.7160 -17.1226 LDB: ============= START OF LOAD BALANCING ============== 72690.3 LDB: ============== END OF LOAD BALANCING =============== 72690.3 LDB: =============== DONE WITH MIGRATION ================ 72690.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72690.7 LDB: Largest compute 2515 load 0.040459 is 12.2% of average load 0.330903 LDB: Average compute 0.012420 is 3.8% of average load 0.330903 LDB: TIME 72690.7 LOAD: AVG 0.330903 MAX 0.357569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72690.7 LOAD: AVG 0.330903 MAX 0.357569 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72690.7 LOAD: AVG 0.330903 MAX 0.349997 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72690.7 LDB: =============== DONE WITH MIGRATION ================ 72690.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46193000 230.757 28.5755 261.829 28.5755 136.644 -188.572 261.829 -188.572 -299.007 GPRESSURE: 46193000 179.379 -42.6218 144.041 65.6578 286.392 62.3998 221.148 -299.479 -377.471 PRESSAVG: 46193000 -25.1014 73.1859 44.3823 73.1859 -19.2059 -100.256 44.3823 -100.256 19.0352 GPRESSAVG: 46193000 -22.6454 71.83 43.9063 72.6482 -19.906 -100.887 43.7124 -101.929 18.2999 TIMING: 46193000 CPU: 72689.1, 0.00970514/step Wall: 72689.1, 0.00970514/step, 10.2632 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46193000 1973.4113 10444.7728 6863.2621 113.5596 -81613.5101 853.2580 0.0000 0.0000 24542.2392 -36823.0071 311.8860 -61365.2463 -36641.2689 311.2524 22.7977 29.4332 350751.2524 -8.4240 -8.0838 PRESSURE: 46193500 -600.218 269.183 6.91442 269.183 -172.625 7.73893 6.91442 7.73893 -541.748 GPRESSURE: 46193500 -535.16 201.216 -77.2931 234.219 -106.054 -0.957957 -40.171 163.481 -592.516 PRESSAVG: 46193500 6.71925 76.6065 -1.14478 76.6065 -28.6565 -33.8805 -1.14478 -33.8805 13.6914 GPRESSAVG: 46193500 6.63947 75.922 -0.39775 77.3166 -28.3416 -32.1228 -1.38471 -32.8032 15.2285 TIMING: 46193500 CPU: 72693.9, 0.0096772/step Wall: 72693.9, 0.0096772/step, 10.2323 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46193500 1891.7986 10428.6036 6923.4725 89.3751 -81342.7335 566.9350 0.0000 0.0000 24276.8948 -37165.6538 308.5139 -61442.5487 -36979.8517 310.0030 -438.1971 -411.2433 350780.4501 -2.7486 -2.1579 PRESSURE: 46194000 -134.982 131.65 274.359 131.65 -253.454 -110.073 274.359 -110.073 -355.15 GPRESSURE: 46194000 -59.355 284.304 304.634 60.7953 -313.755 -255.854 307.033 15.2732 -334.947 PRESSAVG: 46194000 -16.7432 63.2721 -14.3586 63.2721 -13.8051 53.2316 -14.3586 53.2316 13.9291 GPRESSAVG: 46194000 -16.1461 62.1526 -15.9672 61.7871 -14.2 50.9425 -13.9631 53.3966 12.6362 TIMING: 46194000 CPU: 72698.8, 0.00971106/step Wall: 72698.8, 0.00971106/step, 10.2668 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46194000 1826.1579 10591.7385 6922.9658 91.0751 -81318.4157 431.9052 0.0000 0.0000 24199.0312 -37255.5421 307.5244 -61454.5733 -37073.1414 309.0950 -247.8621 -236.0190 351237.3927 -5.5397 -5.9033 PRESSURE: 46194500 119.074 -64.6491 393.828 -64.6491 228.515 154.543 393.828 154.543 128.529 GPRESSURE: 46194500 130.734 -114.697 337.905 70.2302 166.751 223.761 466.94 35.5818 257.503 PRESSAVG: 46194500 16.7013 -10.0184 5.86362 -10.0184 -50.0773 14.0601 5.86362 14.0601 0.837664 GPRESSAVG: 46194500 16.8077 -10.4946 4.24621 -8.91882 -51.2375 14.7685 4.89065 11.5153 0.697653 TIMING: 46194500 CPU: 72703.6, 0.00968419/step Wall: 72703.6, 0.00968419/step, 10.237 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46194500 1874.2058 10454.5069 6938.2050 96.9670 -81641.5493 718.1160 0.0000 0.0000 24358.5851 -37200.9635 309.5521 -61559.5486 -37026.2976 309.4039 158.7057 184.9957 350628.0491 -10.8461 -11.2441 LDB: ============= START OF LOAD BALANCING ============== 72705.8 LDB: ============== END OF LOAD BALANCING =============== 72705.8 LDB: =============== DONE WITH MIGRATION ================ 72705.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72706.2 LDB: Largest compute 140 load 0.045501 is 13.8% of average load 0.329963 LDB: Average compute 0.012438 is 3.8% of average load 0.329963 LDB: TIME 72706.2 LOAD: AVG 0.329963 MAX 0.365035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72706.2 LOAD: AVG 0.329963 MAX 0.365035 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72706.2 LOAD: AVG 0.329963 MAX 0.349363 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72706.2 LDB: =============== DONE WITH MIGRATION ================ 72706.2 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 -332.238 122.861 192.031 122.861 -135.815 10.0823 192.031 10.0823 -69.5853 GPRESSURE: 46195000 -366.684 111.621 268.335 -79.1603 -59.4081 66.2685 342.546 -33.8502 -87.5133 PRESSAVG: 46195000 8.83444 -17.764 -12.7759 -17.764 -36.6157 -6.72255 -12.7759 -6.72255 -12.1848 GPRESSAVG: 46195000 9.13757 -17.1132 -12.9201 -17.8939 -34.8162 -7.38036 -13.4587 -6.3296 -13.7442 TIMING: 46195000 CPU: 72708.5, 0.00970517/step Wall: 72708.5, 0.00970517/step, 10.2578 hours remaining, 3951.605469 MB of memory 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 1896.3735 10452.3529 6918.4795 86.2804 -81688.0502 821.7972 0.0000 0.0000 24637.5769 -36875.1898 313.0975 -61512.7667 -36692.2190 310.0860 -179.2128 -171.2017 352956.6309 -13.3220 -13.1409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46195000 PRESSURE: 46195500 -66.4607 -32.8461 -167.657 -32.8461 236.794 -21.7304 -167.657 -21.7304 -168.74 GPRESSURE: 46195500 66.1259 -217.237 -93.8261 39.8484 172.006 59.3483 -195.143 -25.183 -186.818 PRESSAVG: 46195500 -8.80993 35.6255 66.579 35.6255 -8.9961 7.34585 66.579 7.34585 18.9894 GPRESSAVG: 46195500 -9.65947 36.0417 65.0083 33.7447 -10.2036 5.84331 67.53 8.36707 19.7173 TIMING: 46195500 CPU: 72713.3, 0.00972948/step Wall: 72713.3, 0.00972948/step, 10.2822 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46195500 1902.9889 10368.5283 6919.2547 91.9900 -81676.7708 952.1164 0.0000 0.0000 24272.2260 -37169.6665 308.4546 -61441.8925 -36997.9128 309.7299 0.5312 17.1048 351507.7653 0.3945 -0.0486 PRESSURE: 46196000 241.539 -117.959 -28.4459 -117.959 -6.2708 192.93 -28.4459 192.93 -418.115 GPRESSURE: 46196000 180.822 -112.624 -17.7858 -16.0351 83.5904 222.749 -47.4245 218.826 -471.647 PRESSAVG: 46196000 86.6003 16.3714 52.1596 16.3714 -28.6711 27.2782 52.1596 27.2782 34.3185 GPRESSAVG: 46196000 87.0121 16.0585 51.1755 15.9909 -29.4245 28.0001 51.538 27.5237 34.6987 TIMING: 46196000 CPU: 72718.2, 0.00977865/step Wall: 72718.2, 0.00977865/step, 10.3328 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46196000 1920.7217 10377.5923 6882.2904 90.5308 -81376.3800 554.6204 0.0000 0.0000 24605.8604 -36944.7640 312.6945 -61550.6244 -36769.3835 310.3618 -60.9490 -69.0782 349807.3625 30.7492 30.7621 LDB: ============= START OF LOAD BALANCING ============== 72721.4 LDB: ============== END OF LOAD BALANCING =============== 72721.4 LDB: =============== DONE WITH MIGRATION ================ 72721.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72721.8 LDB: Largest compute 98 load 0.047030 is 14.2% of average load 0.331774 LDB: Average compute 0.012514 is 3.8% of average load 0.331774 LDB: TIME 72721.8 LOAD: AVG 0.331774 MAX 0.363636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72721.8 LOAD: AVG 0.331774 MAX 0.363636 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72721.8 LOAD: AVG 0.331774 MAX 0.350463 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72721.8 LDB: =============== DONE WITH MIGRATION ================ 72721.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46196500 215.401 -245.635 -171.824 -245.635 119.96 -416.947 -171.824 -416.947 -5.28607 GPRESSURE: 46196500 168.607 -38.7454 -356.466 -227.257 148.123 -400.488 -226.883 -400.513 58.6908 PRESSAVG: 46196500 43.2184 10.558 90.8456 10.558 -12.9218 -11.0367 90.8456 -11.0367 10.1778 GPRESSAVG: 46196500 42.1954 11.1237 91.6574 10.0474 -12.7748 -11.845 89.6287 -13.1398 11.4038 TIMING: 46196500 CPU: 72723.1, 0.00973987/step Wall: 72723.1, 0.00973987/step, 10.2904 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46196500 1886.6028 10467.1051 6915.8411 93.4465 -81440.3550 643.6253 0.0000 0.0000 24184.8380 -37248.8962 307.3441 -61433.7343 -37075.6562 309.8176 110.0250 125.1405 350262.2312 13.4915 13.6081 PRESSURE: 46197000 -983.917 88.3091 -237.513 88.3091 -666.089 353.76 -237.513 353.76 -133.368 GPRESSURE: 46197000 -906.634 82.2916 -282.764 209.493 -607.793 199.435 -63.9502 193.672 -223.072 PRESSAVG: 46197000 62.3742 11.6569 11.3481 11.6569 -93.9368 -14.077 11.3481 -14.077 2.34231 GPRESSAVG: 46197000 59.2387 12.1967 10.0036 12.237 -94.8864 -17.2334 10.7521 -16.2198 0.17269 TIMING: 46197000 CPU: 72727.9, 0.00971841/step Wall: 72727.9, 0.00971841/step, 10.2664 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46197000 1890.1714 10439.0174 6914.0200 93.5184 -81196.0603 392.1011 0.0000 0.0000 24288.8646 -37178.3674 308.6661 -61467.2320 -37004.5727 308.9607 -594.4580 -579.1666 350336.9046 -9.7401 -11.8250 PRESSURE: 46197500 490.977 -174.25 94.5257 -174.25 170.6 -257.063 94.5257 -257.063 111.21 GPRESSURE: 46197500 576.378 -37.9414 64.0521 33.0918 146.539 -221.112 -0.959966 -200.223 59.8073 PRESSAVG: 46197500 45.0441 50.4071 29.1612 50.4071 -52.0889 -27.7008 29.1612 -27.7008 -14.0829 GPRESSAVG: 46197500 45.2142 50.4021 28.1243 50.8855 -51.9065 -27.7057 27.5642 -26.1381 -13.3164 TIMING: 46197500 CPU: 72732.8, 0.00976266/step Wall: 72732.8, 0.00976266/step, 10.3118 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46197500 1864.9203 10373.3468 6945.9213 91.7732 -81516.5978 776.7068 0.0000 0.0000 24346.5850 -37117.3444 309.3996 -61463.9294 -36938.9769 310.3830 257.5958 260.9081 351170.4979 -7.0426 -6.6696 LDB: ============= START OF LOAD BALANCING ============== 72737 LDB: ============== END OF LOAD BALANCING =============== 72737 LDB: =============== DONE WITH MIGRATION ================ 72737 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72737.4 LDB: Largest compute 98 load 0.042892 is 13.0% of average load 0.329313 LDB: Average compute 0.012391 is 3.8% of average load 0.329313 LDB: TIME 72737.4 LOAD: AVG 0.329313 MAX 0.357821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72737.4 LOAD: AVG 0.329313 MAX 0.357821 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72737.4 LOAD: AVG 0.329313 MAX 0.34832 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72737.4 LDB: =============== DONE WITH MIGRATION ================ 72737.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46198000 -20.9346 251.469 63.207 251.469 -21.397 -106.366 63.207 -106.366 295.746 GPRESSURE: 46198000 47.1239 273.181 33.7717 156.489 155.678 -298.489 97.5043 -53.8102 124.318 PRESSAVG: 46198000 64.8487 -2.07939 14.541 -2.07939 -59.8591 -4.34022 14.541 -4.34022 -23.0778 GPRESSAVG: 46198000 64.5331 -2.18128 14.8784 -1.9983 -59.7191 -5.42436 13.783 -3.62441 -21.6363 TIMING: 46198000 CPU: 72737.7, 0.00974057/step Wall: 72737.7, 0.00974057/step, 10.2871 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46198000 1877.9887 10358.5682 6837.8920 101.3477 -81562.2204 633.5171 0.0000 0.0000 24725.8272 -37027.0794 314.2190 -61752.9067 -36849.2827 310.0199 84.4716 109.0399 350306.6379 -6.0294 -5.6074 PRESSURE: 46198500 -422.051 -254.761 -60.0163 -254.761 96.8833 241.209 -60.0163 241.209 666.898 GPRESSURE: 46198500 -348.685 -238.898 -9.44852 -166.666 201.46 313.033 -117.944 -12.9651 500.661 PRESSAVG: 46198500 -21.5154 -40.3952 -1.05044 -40.3952 -24.2858 -26.3406 -1.05044 -26.3406 -19.9382 GPRESSAVG: 46198500 -21.1546 -40.7012 -1.0365 -41.3033 -23.2588 -26.511 -2.86825 -26.8371 -19.1474 TIMING: 46198500 CPU: 72742.5, 0.0096233/step Wall: 72742.5, 0.0096233/step, 10.1619 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46198500 1872.9461 10537.3480 6898.9970 105.1397 -81342.3607 521.2617 0.0000 0.0000 24096.3712 -37310.2971 306.2198 -61406.6683 -37134.7848 309.3096 113.9099 117.8120 351271.4959 -21.9131 -21.1869 PRESSURE: 46199000 -217.157 -318.601 -116.537 -318.601 -110.384 -21.4464 -116.537 -21.4464 -76.0949 GPRESSURE: 46199000 -292.796 -385.216 -253.137 -65.5875 -5.88397 -66.2528 63.1349 -2.78946 -61.1279 PRESSAVG: 46199000 33.2951 -10.3368 35.1228 -10.3368 14.2598 44.6497 35.1228 44.6497 20.8511 GPRESSAVG: 46199000 32.3825 -11.2914 34.9741 -9.93173 14.9395 44.8404 37.3678 44.5898 20.2194 TIMING: 46199000 CPU: 72747.3, 0.00954143/step Wall: 72747.3, 0.00954143/step, 10.0742 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46199000 1924.6881 10438.9516 6920.6691 77.5261 -81382.9243 502.1416 0.0000 0.0000 24239.3050 -37279.6427 308.0362 -61518.9477 -37107.6815 308.7100 -134.5451 -119.9360 349860.0757 22.8020 22.5138 LDB: ============= START OF LOAD BALANCING ============== 72752.4 LDB: ============== END OF LOAD BALANCING =============== 72752.4 LDB: =============== DONE WITH MIGRATION ================ 72752.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72752.8 LDB: Largest compute 98 load 0.043970 is 13.3% of average load 0.330690 LDB: Average compute 0.012464 is 3.8% of average load 0.330690 LDB: TIME 72752.8 LOAD: AVG 0.33069 MAX 0.353969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72752.8 LOAD: AVG 0.33069 MAX 0.353969 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72752.8 LOAD: AVG 0.33069 MAX 0.348988 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72752.8 LDB: =============== DONE WITH MIGRATION ================ 72752.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46199500 -118.726 7.2276 -8.06648 7.2276 216.168 198.759 -8.06648 198.759 14.4271 GPRESSURE: 46199500 -130.435 -9.3698 106.583 35.1564 220.391 432.268 9.20948 -27.7443 58.1548 PRESSAVG: 46199500 -15.2939 18.692 24.1084 18.692 11.6391 30.282 24.1084 30.282 24.5447 GPRESSAVG: 46199500 -14.5259 17.5607 22.5371 20.2324 11.6535 30.088 26.3623 29.62 23.8293 TIMING: 46199500 CPU: 72752.1, 0.00973524/step Wall: 72752.1, 0.00973524/step, 10.2774 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46199500 1840.0516 10370.6549 6860.1024 86.0143 -81401.4962 568.6599 0.0000 0.0000 24443.4451 -37232.5679 310.6305 -61676.0131 -37042.3162 309.6768 37.2896 49.3702 350499.5213 6.9633 6.9857 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 -127.807 -54.3496 -247.337 -54.3496 -140.456 -100.603 -247.337 -100.603 103.401 GPRESSURE: 46200000 -128.986 -67.1627 -151.412 67.4301 -5.41956 -5.93528 -307.089 -232.308 95.1256 PRESSAVG: 46200000 87.3204 -19.632 -8.43353 -19.632 -4.67654 -54.335 -8.43353 -54.335 26.2589 GPRESSAVG: 46200000 85.7438 -18.922 -7.2903 -19.1731 -5.15696 -52.6126 -9.18791 -55.3372 26.7345 TIMING: 46200000 CPU: 72757.1, 0.00986901/step Wall: 72757.1, 0.00986901/step, 10.4173 hours remaining, 3951.605469 MB of memory 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 1850.2224 10322.8115 6902.2475 92.7225 -81607.8265 731.2285 0.0000 0.0000 24449.8770 -37258.7172 310.7122 -61708.5942 -37084.3752 310.4462 -54.9541 -13.0932 350197.4072 36.3009 35.7738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46200000 PRESSURE: 46200500 162.231 -12.4883 -145.791 -12.4883 51.8299 49.236 -145.791 49.236 -232.588 GPRESSURE: 46200500 284.946 -11.4548 -38.9285 119.323 -165.418 10.3343 -89.6935 45.2853 -87.9498 PRESSAVG: 46200500 25.7465 82.8528 16.857 82.8528 -38.7935 7.39601 16.857 7.39601 -17.3621 GPRESSAVG: 46200500 23.6225 83.3224 16.5133 80.7096 -39.9163 7.43725 18.7843 6.13574 -19.2525 TIMING: 46200500 CPU: 72762, 0.00981164/step Wall: 72762, 0.00981164/step, 10.3554 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46200500 1985.0388 10335.8958 6943.9950 101.4482 -81438.7664 661.7947 0.0000 0.0000 24388.7877 -37021.8061 309.9359 -61410.5938 -36847.1522 310.3365 -6.1756 10.5260 350360.7225 -10.1364 -11.8488 LDB: ============= START OF LOAD BALANCING ============== 72768.1 LDB: ============== END OF LOAD BALANCING =============== 72768.1 LDB: =============== DONE WITH MIGRATION ================ 72768.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72768.5 LDB: Largest compute 100 load 0.042125 is 12.7% of average load 0.330453 LDB: Average compute 0.012456 is 3.8% of average load 0.330453 LDB: TIME 72768.5 LOAD: AVG 0.330453 MAX 0.360186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72768.5 LOAD: AVG 0.330453 MAX 0.360186 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72768.6 LOAD: AVG 0.330453 MAX 0.34934 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72768.6 LDB: =============== DONE WITH MIGRATION ================ 72768.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46201000 -795.019 36.1965 -132.169 36.1965 -359.309 -62.5667 -132.169 -62.5667 -411.365 GPRESSURE: 46201000 -722.742 -66.0352 -164.435 59.1971 -277.993 118.454 102.302 -8.53407 -411.758 PRESSAVG: 46201000 44.3784 9.63384 51.1373 9.63384 -8.65574 33.8648 51.1373 33.8648 2.55456 GPRESSAVG: 46201000 44.0361 9.01697 51.7669 9.3565 -7.91097 33.2826 51.1995 34.2593 1.86871 TIMING: 46201000 CPU: 72767, 0.00993624/step Wall: 72767, 0.00993624/step, 10.4855 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46201000 1948.3501 10501.5818 6886.4270 97.7103 -81428.1272 492.4987 0.0000 0.0000 24319.4741 -37182.0851 309.0550 -61501.5593 -37007.8141 310.1496 -521.8979 -470.8310 348694.2645 12.7591 12.6646 PRESSURE: 46201500 -64.7382 259.64 119.746 259.64 380.472 172.078 119.746 172.078 -115.96 GPRESSURE: 46201500 -57.1795 215.148 120.195 203.87 402.247 95.0787 85.9132 124.105 -96.8154 PRESSAVG: 46201500 94.7378 57.2952 76.4287 57.2952 -48.5405 -61.4905 76.4287 -61.4905 2.53083 GPRESSAVG: 46201500 96.454 57.3067 75.5545 57.8136 -49.0605 -62.515 76.2575 -62.6717 2.81434 TIMING: 46201500 CPU: 72771.8, 0.0096987/step Wall: 72771.8, 0.0096987/step, 10.2335 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46201500 1896.0790 10219.1582 6864.7200 103.4193 -81628.2084 819.3767 0.0000 0.0000 24338.5032 -37386.9520 309.2969 -61725.4553 -37207.1760 310.8398 66.5910 82.7506 349377.7705 16.2427 16.7359 PRESSURE: 46202000 -360.929 -122.367 106.525 -122.367 -811.287 72.0059 106.525 72.0059 -382.723 GPRESSURE: 46202000 -334.643 -8.41277 -98.5624 51.2749 -715.322 62.6433 163.583 79.7028 -399.899 PRESSAVG: 46202000 39.4181 68.4245 46.7869 68.4245 -71.8561 -17.3101 46.7869 -17.3101 -19.5213 GPRESSAVG: 46202000 40.5462 67.6464 46.4539 68.7317 -72.42 -17.4611 45.8963 -15.7038 -18.4856 TIMING: 46202000 CPU: 72776.6, 0.00965535/step Wall: 72776.6, 0.00965535/step, 10.1864 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46202000 1921.9584 10534.4241 6819.5430 93.2934 -81244.0706 386.1479 0.0000 0.0000 24323.3409 -37165.3629 309.1042 -61488.7038 -36988.2652 309.3416 -518.3132 -483.2882 351635.6004 -17.3197 -16.7864 PRESSURE: 46202500 -163.37 103.62 211.585 103.62 -297.216 217.581 211.585 217.581 418.407 GPRESSURE: 46202500 -38.3534 -18.2255 236.899 171.811 -290.426 205.888 -16.3422 137.563 360.62 PRESSAVG: 46202500 3.08163 17.6867 12.9613 17.6867 -39.5219 23.1769 12.9613 23.1769 1.64351 GPRESSAVG: 46202500 2.5932 16.6125 13.8383 18.628 -39.3409 22.532 13.0811 23.5206 2.27866 TIMING: 46202500 CPU: 72781.5, 0.00976064/step Wall: 72781.5, 0.00976065/step, 10.2961 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46202500 1922.1265 10368.8642 6902.1077 87.7639 -81367.5236 655.9911 0.0000 0.0000 24386.6204 -37044.0498 309.9083 -61430.6702 -36868.2778 309.2580 -14.0599 10.6135 351775.0778 -11.5989 -11.4897 LDB: ============= START OF LOAD BALANCING ============== 72783.7 LDB: ============== END OF LOAD BALANCING =============== 72783.7 LDB: =============== DONE WITH MIGRATION ================ 72783.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72784.1 LDB: Largest compute 91 load 0.041835 is 12.7% of average load 0.328504 LDB: Average compute 0.012383 is 3.8% of average load 0.328504 LDB: TIME 72784.1 LOAD: AVG 0.328504 MAX 0.354766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72784.1 LOAD: AVG 0.328504 MAX 0.354766 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72784.1 LOAD: AVG 0.328504 MAX 0.347794 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72784.1 LDB: =============== DONE WITH MIGRATION ================ 72784.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46203000 -148.627 84.4879 59.6545 84.4879 -518.47 -284.858 59.6545 -284.858 -549.889 GPRESSURE: 46203000 -254.82 84.0622 -86.0128 9.3615 -386.425 -360.882 37.0883 -191.16 -509.271 PRESSAVG: 46203000 9.84403 47.1498 -3.49299 47.1498 -29.3074 -11.9813 -3.49299 -11.9813 20.9671 GPRESSAVG: 46203000 9.73463 47.1162 -5.37793 47.6543 -29.0014 -12.3659 -3.73206 -13.247 18.4168 TIMING: 46203000 CPU: 72786.4, 0.00976768/step Wall: 72786.4, 0.00976767/step, 10.3022 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46203000 1911.2718 10392.8624 6897.7605 86.8702 -81343.8310 527.4704 0.0000 0.0000 24310.7731 -37216.8226 308.9445 -61527.5957 -37040.0028 309.8168 -405.6620 -383.5053 351112.9155 0.5012 -0.2833 PRESSURE: 46203500 -303.1 -128.447 -76.9588 -128.447 -245.65 172.667 -76.9588 172.667 -125.316 GPRESSURE: 46203500 -335.535 -50.5988 -24.7676 -15.1713 -174.465 -71.9208 -164.212 232.535 -75.9203 PRESSAVG: 46203500 20.2487 51.3824 -10.9584 51.3824 -12.8307 21.5586 -10.9584 21.5586 2.58009 GPRESSAVG: 46203500 19.5317 51.1283 -11.3101 50.4856 -12.1597 21.261 -11.0707 22.2705 2.14023 TIMING: 46203500 CPU: 72791.2, 0.00965356/step Wall: 72791.2, 0.00965356/step, 10.1805 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46203500 1934.3593 10401.9193 6864.7242 90.7591 -81571.7152 585.9410 0.0000 0.0000 24433.5836 -37260.4288 310.5052 -61694.0123 -37076.6463 310.3308 -224.6887 -195.3065 350516.6772 3.3327 3.1707 PRESSURE: 46204000 219.747 -165.121 415.049 -165.121 48.3482 122.622 415.049 122.622 -84.9404 GPRESSURE: 46204000 194.639 -228.381 206.283 -82.3701 68.0303 142.937 425.367 34.5725 1.77192 PRESSAVG: 46204000 43.2918 -8.15785 -55.002 -8.15785 -61.1868 5.78613 -55.002 5.78613 23.4351 GPRESSAVG: 46204000 41.8819 -9.08843 -55.8455 -9.80188 -61.2157 6.10481 -54.346 7.17066 25.6517 TIMING: 46204000 CPU: 72796.1, 0.00976031/step Wall: 72796.1, 0.00976031/step, 10.2917 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46204000 1929.4167 10353.0222 6861.4057 98.9591 -81607.7366 765.8398 0.0000 0.0000 24359.8208 -37239.2723 309.5678 -61599.0931 -37055.6365 308.6549 61.0516 88.1469 352226.1357 1.8467 2.1059 LDB: ============= START OF LOAD BALANCING ============== 72799.3 LDB: ============== END OF LOAD BALANCING =============== 72799.3 LDB: =============== DONE WITH MIGRATION ================ 72799.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72799.7 LDB: Largest compute 91 load 0.044047 is 13.4% of average load 0.327573 LDB: Average compute 0.012381 is 3.8% of average load 0.327573 LDB: TIME 72799.7 LOAD: AVG 0.327573 MAX 0.355102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72799.7 LOAD: AVG 0.327573 MAX 0.355102 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72799.7 LOAD: AVG 0.327573 MAX 0.346846 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72799.7 LDB: =============== DONE WITH MIGRATION ================ 72799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46204500 473.913 -189.6 -89.9926 -189.6 -115.238 -51.113 -89.9926 -51.113 392.254 GPRESSURE: 46204500 502.132 -35.6192 -247.475 -297.913 -140.335 -215.386 15.5074 -9.85284 473.722 PRESSAVG: 46204500 64.2391 1.48207 -40.2414 1.48207 -28.167 81.9213 -40.2414 81.9213 13.7671 GPRESSAVG: 46204500 65.459 2.53328 -40.2908 -0.381541 -28.207 82.0818 -37.6368 82.6909 14.632 TIMING: 46204500 CPU: 72801, 0.00975948/step Wall: 72801, 0.00975948/step, 10.2895 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46204500 1910.3880 10327.6101 6902.3500 82.8065 -81432.6661 758.4762 0.0000 0.0000 24253.2467 -37197.7886 308.2134 -61451.0353 -37021.1814 309.1233 250.3097 278.5064 350186.4058 16.6131 17.2946 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 -236.945 -171.362 106.607 -171.362 339.72 -123.875 106.607 -123.875 -62.594 GPRESSURE: 46205000 -85.7004 -172.248 -39.8482 -164.142 304.474 6.2438 102.442 -50.8513 -135.41 PRESSAVG: 46205000 -31.0864 9.9367 4.18118 9.9367 25.4984 13.5607 4.18118 13.5607 11.5362 GPRESSAVG: 46205000 -29.8601 9.66209 4.41612 10.9706 26.7875 14.3043 2.79002 11.5053 11.306 TIMING: 46205000 CPU: 72805.9, 0.00981993/step Wall: 72805.9, 0.00981993/step, 10.3518 hours remaining, 3951.605469 MB of memory 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 1926.7897 10441.8678 6845.9217 77.4165 -81352.6370 485.8321 0.0000 0.0000 24591.0072 -36983.8020 312.5057 -61574.8092 -36804.2055 310.3318 13.3937 27.7881 350524.6800 1.9827 2.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46205000 PRESSURE: 46205500 -681.47 -24.7968 -61.7765 -24.7968 -262.306 22.3971 -61.7765 22.3971 -432.412 GPRESSURE: 46205500 -507.724 -79.6626 -75.2981 0.893102 -389.989 -26.6992 -206.075 8.50652 -430.676 PRESSAVG: 46205500 16.8277 -27.9034 21.1445 -27.9034 -10.4236 82.0605 21.1445 82.0605 29.5228 GPRESSAVG: 46205500 14.5956 -29.2387 20.8763 -28.1964 -10.8527 81.8171 23.1782 81.842 29.9178 TIMING: 46205500 CPU: 72810.7, 0.00969676/step Wall: 72810.7, 0.00969676/step, 10.2207 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46205500 1887.3570 10430.0451 6843.1586 87.3087 -81566.3078 573.1732 0.0000 0.0000 24578.4418 -37166.8233 312.3460 -61745.2652 -36982.4420 310.2409 -458.7295 -442.7962 351249.9128 11.9757 11.2202 LDB: ============= START OF LOAD BALANCING ============== 72814.9 LDB: ============== END OF LOAD BALANCING =============== 72814.9 LDB: =============== DONE WITH MIGRATION ================ 72814.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72815.3 LDB: Largest compute 2504 load 0.043983 is 13.4% of average load 0.328082 LDB: Average compute 0.012407 is 3.8% of average load 0.328082 LDB: TIME 72815.3 LOAD: AVG 0.328082 MAX 0.350813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72815.3 LOAD: AVG 0.328082 MAX 0.350813 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72815.3 LOAD: AVG 0.328082 MAX 0.347611 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72815.3 LDB: =============== DONE WITH MIGRATION ================ 72815.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46206000 -79.4665 174.483 121.836 174.483 -341.995 76.1746 121.836 76.1746 -300.908 GPRESSURE: 46206000 -178.144 174.687 70.5927 216.144 -261.771 36.6868 62.9146 117.101 -149.905 PRESSAVG: 46206000 71.4734 3.62411 -45.1612 3.62411 -20.4675 39.9047 -45.1612 39.9047 1.1764 GPRESSAVG: 46206000 71.1358 4.67344 -45.0705 5.73445 -19.8896 40.2474 -45.3266 39.8537 0.176268 TIMING: 46206000 CPU: 72815.6, 0.00972104/step Wall: 72815.6, 0.00972104/step, 10.2449 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46206000 1918.5830 10323.2668 6879.2605 98.9789 -81412.3229 702.7457 0.0000 0.0000 24349.4364 -37140.0516 309.4358 -61489.4880 -36959.2968 310.9408 -240.7897 -196.6070 350250.9386 17.3941 17.1408 PRESSURE: 46206500 -88.9379 124.539 203.427 124.539 -218.505 -70.2723 203.427 -70.2723 501.253 GPRESSURE: 46206500 -130.409 4.60615 25.6297 96.9371 -89.0408 2.19871 128.483 -287.663 496.276 PRESSAVG: 46206500 45.8164 -45.9693 -13.6178 -45.9693 -37.005 -8.58102 -13.6178 -8.58102 -12.7743 GPRESSAVG: 46206500 45.5011 -46.9921 -14.1739 -47.164 -35.4734 -9.2304 -14.8468 -7.19821 -12.1877 TIMING: 46206500 CPU: 72820.5, 0.00979385/step Wall: 72820.5, 0.00979385/step, 10.3203 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46206500 1897.4655 10427.6088 6839.0954 93.1590 -81644.7554 795.7205 0.0000 0.0000 24443.9040 -37147.8023 310.6363 -61591.7063 -36970.1483 309.4954 64.6036 92.2754 350202.4606 -1.3210 -0.7200 PRESSURE: 46207000 -549.241 87.6924 -133.652 87.6924 321.942 80.4996 -133.652 80.4996 -484.257 GPRESSURE: 46207000 -428.489 109.895 -63.8826 57.7634 217.771 110.748 -310.77 39.025 -412.788 PRESSAVG: 46207000 11.9795 -5.12466 -6.90574 -5.12466 -3.96945 -6.88284 -6.90574 -6.88284 -17.9837 GPRESSAVG: 46207000 12.6595 -4.26565 -6.56399 -4.2802 -4.16604 -5.31757 -7.01073 -5.17244 -19.0463 TIMING: 46207000 CPU: 72825.4, 0.00974218/step Wall: 72825.4, 0.00974218/step, 10.2645 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46207000 1883.6117 10600.0396 6840.3539 89.9240 -81493.8012 526.5065 0.0000 0.0000 24273.7488 -37279.6168 308.4740 -61553.3656 -37103.6676 309.7532 -237.1855 -207.8352 350005.7047 -3.3246 -3.5176 LDB: ============= START OF LOAD BALANCING ============== 72830.5 LDB: ============== END OF LOAD BALANCING =============== 72830.5 LDB: =============== DONE WITH MIGRATION ================ 72830.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72830.8 LDB: Largest compute 100 load 0.045315 is 13.7% of average load 0.330244 LDB: Average compute 0.012457 is 3.8% of average load 0.330244 LDB: TIME 72830.9 LOAD: AVG 0.330244 MAX 0.353516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72830.9 LOAD: AVG 0.330244 MAX 0.353516 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72830.9 LOAD: AVG 0.330244 MAX 0.34791 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72830.9 LDB: =============== DONE WITH MIGRATION ================ 72830.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46207500 110.327 204.545 172.321 204.545 -280.363 -34.2007 172.321 -34.2007 544.685 GPRESSURE: 46207500 55.9094 89.1667 219.292 83.2476 -212.967 -76.8024 116.56 76.8146 517.181 PRESSAVG: 46207500 63.6554 -24.7208 -20.1479 -24.7208 -2.91934 35.8794 -20.1479 35.8794 -10.329 GPRESSAVG: 46207500 63.9086 -25.205 -17.8909 -26.8343 -2.76353 33.6031 -19.0692 36.0109 -9.84079 TIMING: 46207500 CPU: 72830.2, 0.00971275/step Wall: 72830.2, 0.00971275/step, 10.2321 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46207500 1944.4539 10487.2992 6854.0709 89.4625 -81514.6125 655.7444 0.0000 0.0000 24321.0369 -37162.5446 309.0749 -61483.5815 -36983.6120 309.8042 124.8827 120.0411 350297.0216 16.8024 17.1014 PRESSURE: 46208000 -766.178 -204.925 506.458 -204.925 -119.347 55.9594 506.458 55.9594 63.4284 GPRESSURE: 46208000 -560.539 -138.96 556.763 -415.146 -41.1977 -60.3318 387.192 294.933 -99.1479 PRESSAVG: 46208000 31.4229 -47.4141 47.4181 -47.4141 -49.7979 -6.3317 47.4181 -6.3317 -10.3226 GPRESSAVG: 46208000 32.1448 -47.0272 48.1948 -46.7395 -50.6531 -8.65396 47.3415 -5.05855 -11.552 TIMING: 46208000 CPU: 72835.1, 0.00970438/step Wall: 72835.1, 0.00970438/step, 10.2219 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46208000 1954.2949 10463.2600 6863.3437 80.5289 -81366.7893 623.4626 0.0000 0.0000 24410.5492 -36971.3500 310.2124 -61381.8992 -36791.1762 310.0887 -274.0323 -233.6283 351484.6719 -9.5658 -10.0201 PRESSURE: 46208500 -18.6957 -166.895 221.384 -166.895 494.792 -214.767 221.384 -214.767 -501.277 GPRESSURE: 46208500 1.07 -163.296 110.91 -117.416 470.124 -91.7362 231.726 -174.68 -433.815 PRESSAVG: 46208500 11.1566 -47.3085 5.21084 -47.3085 -68.4758 18.2114 5.21084 18.2114 1.41148 GPRESSAVG: 46208500 10.8076 -46.6165 5.09454 -47.2603 -67.4125 18.6652 8.21978 17.1303 1.01631 TIMING: 46208500 CPU: 72840, 0.00974811/step Wall: 72840, 0.00974812/step, 10.2667 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46208500 1865.5485 10463.7092 6857.3596 93.9148 -81492.7508 689.7214 0.0000 0.0000 24481.5267 -37040.9707 311.1144 -61522.4974 -36873.7997 310.2225 -8.3938 12.4599 349270.4960 -18.6359 -18.5295 LDB: ============= START OF LOAD BALANCING ============== 72846 LDB: ============== END OF LOAD BALANCING =============== 72846 LDB: =============== DONE WITH MIGRATION ================ 72846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72846.4 LDB: Largest compute 100 load 0.043258 is 13.1% of average load 0.330092 LDB: Average compute 0.012482 is 3.8% of average load 0.330092 LDB: TIME 72846.4 LOAD: AVG 0.330092 MAX 0.351249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.61 MB LDB: TIME 72846.4 LOAD: AVG 0.330092 MAX 0.351249 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: TIME 72846.4 LOAD: AVG 0.330092 MAX 0.349565 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.61 MB LDB: ============== END OF LOAD BALANCING =============== 72846.4 LDB: =============== DONE WITH MIGRATION ================ 72846.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46209000 -452.374 204.728 121.609 204.728 -159.506 -182.502 121.609 -182.502 693.361 GPRESSURE: 46209000 -443.673 216.09 115.188 103.7 30.6007 -43.4805 -63.416 -139.789 511.264 PRESSAVG: 46209000 27.0694 -36.0259 -40.6378 -36.0259 -11.1488 -7.16637 -40.6378 -7.16637 7.31777 GPRESSAVG: 46209000 27.1727 -34.6467 -41.0692 -35.5753 -8.99963 -6.69674 -40.6437 -8.92082 6.63264 TIMING: 46209000 CPU: 72844.8, 0.00975489/step Wall: 72844.8, 0.00975488/step, 10.2724 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46209000 1910.1868 10445.8775 6909.7807 80.1183 -81269.5429 472.2766 0.0000 0.0000 24231.3851 -37219.9179 307.9356 -61451.3030 -37043.6921 309.7039 27.1602 32.7305 349559.3806 7.7461 8.2686 PRESSURE: 46209500 483.095 70.4933 410.582 70.4933 27.1339 -119.434 410.582 -119.434 -182.195 GPRESSURE: 46209500 395.593 -240.233 171.329 51.6926 57.036 -31.2389 359.782 3.98004 -79.8228 PRESSAVG: 46209500 -44.2648 -16.7439 29.4384 -16.7439 -4.74824 12.1391 29.4384 12.1391 12.1141 GPRESSAVG: 46209500 -44.8884 -16.0447 29.8565 -14.9696 -5.3462 12.6569 25.8861 12.7453 12.5593 TIMING: 46209500 CPU: 72849.6, 0.00958335/step Wall: 72849.6, 0.00958335/step, 10.0905 hours remaining, 3951.605469 MB of memory in use. ENERGY: 46209500 1920.2774 10372.5759 6862.2216 88.1936 -81502.9477 739.5129 0.0000 0.0000 24416.2899 -37103.8764 310.2854 -61520.1663 -36924.1990 310.0580 109.3446 124.2687 349827.6480 -12.2996 -12.5584 PRESSURE: 46210000 606.295 -116.247 -255.914 -116.247 -453.773 10.5799 -255.914 10.5799 268.633 GPRESSURE: 46210000 503.833 -242.862 -97.5387 -69.7166 -397.674 75.8383 -84.3491 73.7348 384.475 PRESSAVG: 46210000 -49.7559 -23.3679 -45.5091 -23.3679 -10.9644 54.8216 -45.5091 54.8216 4.83959 GPRESSAVG: 46210000 -49.7811 -23.4831 -44.6586 -20.994 -11.7943 53.2055 -44.3665 54.172 3.97351 TIMING: 46210000 CPU: 72854.5, 0.00972091/step Wall: 72854.5, 0.00972091/step, 10.234 hours remaining, 3951.738281 MB of memory 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 1925.9425 10305.3199 6848.9236 88.8801 -81612.8598 882.5344 0.0000 0.0000 24298.4106 -37262.8488 308.7874 -61561.2593 -37080.0583 309.3733 140.3851 163.5446 350723.4742 -18.6269 -19.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46210000 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: 46210500 314.437 275.282 -169.24 275.282 -9.73286 -289.195 -169.24 -289.195 -168.274 GPRESSURE: 46210500 337.368 268.011 -248.514 219.216 89.7558 -282.993 -132.362 -262.376 -188.715 PRESSAVG: 46210500 14.7596 -29.7881 -3.72884 -29.7881 -23.9484 35.6189 -3.72884 35.6189 4.73782 GPRESSAVG: 46210500 14.7298 -28.3545 -3.54023 -31.5598 -22.8772 37.4612 -3.68658 33.3685 2.56452 TIMING: 46210500 CPU: 72859.3, 0.00971238/step Wall: 72859.3, 0.00971238/step, 10.2236 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46210500 1963.1507 10393.5315 6861.6680 82.1931 -81778.1761 728.1085 0.0000 0.0000 24363.8611 -37385.6632 309.6191 -61749.5243 -37207.8742 308.3140 45.4768 79.4698 350156.4002 -1.4837 -1.8610 LDB: ============= START OF LOAD BALANCING ============== 72861.5 LDB: ============== END OF LOAD BALANCING =============== 72861.5 LDB: =============== DONE WITH MIGRATION ================ 72861.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72861.9 LDB: Largest compute 2503 load 0.044279 is 13.5% of average load 0.328961 LDB: Average compute 0.012427 is 3.8% of average load 0.328961 LDB: TIME 72861.9 LOAD: AVG 0.328961 MAX 0.363706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72861.9 LOAD: AVG 0.328961 MAX 0.363706 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72861.9 LOAD: AVG 0.328961 MAX 0.347993 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72861.9 LDB: =============== DONE WITH MIGRATION ================ 72861.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46211000 -541.438 252.684 -45.1374 252.684 694.711 -74.1896 -45.1374 -74.1896 -26.0581 GPRESSURE: 46211000 -309.041 164.122 -36.0339 245.999 586.794 -165.863 8.86179 -165.588 -81.273 PRESSAVG: 46211000 -48.3952 10.4582 -4.0057 10.4582 18.618 32.9605 -4.0057 32.9605 -8.18091 GPRESSAVG: 46211000 -48.2399 12.2735 -3.24993 11.6933 17.0446 32.2478 -4.23818 33.3962 -8.27538 TIMING: 46211000 CPU: 72864.2, 0.00974889/step Wall: 72864.2, 0.00974889/step, 10.2607 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46211000 1890.8060 10458.8369 6941.6652 91.0582 -81397.1600 711.7695 0.0000 0.0000 24339.7724 -36963.2519 309.3130 -61303.0243 -36777.9832 309.3299 42.4049 65.4934 349768.5205 -12.6527 -13.1569 PRESSURE: 46211500 302.221 -177.229 536.015 -177.229 -20.7624 31.0848 536.015 31.0848 520.103 GPRESSURE: 46211500 215.848 -139.899 595.855 -51.9974 -2.08213 -8.15443 435.403 97.2681 652.919 PRESSAVG: 46211500 62.3145 -72.6146 6.36062 -72.6146 -58.872 26.0024 6.36062 26.0024 11.1112 GPRESSAVG: 46211500 60.6562 -73.6776 5.5504 -72.3595 -59.5678 26.2296 9.11648 25.324 9.30171 TIMING: 46211500 CPU: 72869.1, 0.00974035/step Wall: 72869.1, 0.00974035/step, 10.2504 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46211500 1887.0975 10379.8829 6853.4078 89.2351 -81564.7602 848.7569 0.0000 0.0000 24389.1398 -37117.2401 309.9404 -61506.3799 -36936.3496 310.2871 267.1872 288.8952 350875.6019 4.8512 3.4634 PRESSURE: 46212000 2.04279 -91.8078 88.399 -91.8078 -174.212 75.5574 88.399 75.5574 303.052 GPRESSURE: 46212000 112.451 -54.5053 66.1318 -244.322 -94.2728 182.811 -145.122 50.8372 295.583 PRESSAVG: 46212000 44.303 -2.48491 40.348 -2.48491 -23.4132 45.5034 40.348 45.5034 24.9965 GPRESSAVG: 46212000 43.9619 -1.51167 41.1993 -3.04997 -24.0218 45.9141 37.415 45.1459 24.6723 TIMING: 46212000 CPU: 72873.9, 0.00963597/step Wall: 72873.9, 0.00963597/step, 10.1392 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46212000 1895.0701 10439.2027 6862.0766 83.7297 -81402.6903 605.1528 0.0000 0.0000 24620.7418 -36896.7167 312.8836 -61517.4586 -36717.9379 310.8192 43.6276 104.5871 350698.6360 15.2955 14.8708 LDB: ============= START OF LOAD BALANCING ============== 72877 LDB: ============== END OF LOAD BALANCING =============== 72877 LDB: =============== DONE WITH MIGRATION ================ 72877 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72877.4 LDB: Largest compute 2632 load 0.042802 is 13.0% of average load 0.330422 LDB: Average compute 0.012441 is 3.8% of average load 0.330422 LDB: TIME 72877.4 LOAD: AVG 0.330422 MAX 0.349663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72877.4 LOAD: AVG 0.330422 MAX 0.349663 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72877.4 LOAD: AVG 0.330422 MAX 0.349663 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72877.4 LDB: =============== DONE WITH MIGRATION ================ 72877.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46212500 715.366 -397.907 267.969 -397.907 -2.47337 -278.877 267.969 -278.877 341.716 GPRESSURE: 46212500 700.137 -316.264 395.368 -356.98 101.974 -244.75 121.818 -114.032 316.383 PRESSAVG: 46212500 27.5086 -20.4113 2.94282 -20.4113 -32.8767 -22.3724 2.94282 -22.3724 7.40996 GPRESSAVG: 46212500 26.3057 -19.2922 2.3524 -20.4614 -33.3492 -21.7496 3.75686 -21.0756 6.42514 TIMING: 46212500 CPU: 72878.7, 0.00958185/step Wall: 72878.7, 0.00958185/step, 10.0809 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46212500 1918.6332 10543.4937 6960.7471 85.0509 -81594.8774 903.4035 0.0000 0.0000 24293.0673 -36890.4815 308.7195 -61183.5489 -36715.0294 311.9564 351.5362 372.8312 350801.5287 0.6806 -0.2061 PRESSURE: 46213000 432.676 323.553 102.33 323.553 308.509 31.1113 102.33 31.1113 355.096 GPRESSURE: 46213000 261.807 271.504 -20.3359 433.698 518.203 83.3036 335.563 116.42 397.35 PRESSAVG: 46213000 -14.2356 51.9773 -16.1278 51.9773 2.24657 83.8092 -16.1278 83.8092 -25.2824 GPRESSAVG: 46213000 -15.3666 51.7439 -16.0478 51.2237 1.44219 82.5453 -15.8593 85.469 -25.8781 TIMING: 46213000 CPU: 72883.5, 0.00963036/step Wall: 72883.5, 0.00963036/step, 10.1306 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46213000 1916.5552 10441.7173 6856.8059 89.6217 -81626.8524 904.6587 0.0000 0.0000 24336.4887 -37081.0049 309.2713 -61417.4936 -36908.3046 310.5945 365.4269 392.4533 350664.1565 -12.4238 -13.2675 PRESSURE: 46213500 -347.362 -408.72 157.766 -408.72 191.66 -85.5362 157.766 -85.5362 522.555 GPRESSURE: 46213500 -152.677 -410.794 250.758 -397.685 222.652 -122.201 262.864 -40.8084 382.927 PRESSAVG: 46213500 -112.767 6.77836 21.6594 6.77836 53.7416 69.585 21.6594 69.585 17.9112 GPRESSAVG: 46213500 -111.681 4.87182 23.2133 7.23283 54.9466 72.92 24.3987 67.0136 17.1633 TIMING: 46213500 CPU: 72888.3, 0.00959055/step Wall: 72888.3, 0.00959055/step, 10.0874 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46213500 1885.5134 10449.9356 6941.9827 101.5000 -81593.2962 766.4010 0.0000 0.0000 24498.9678 -36948.9957 311.3361 -61447.9635 -36763.4793 310.7414 122.2845 150.9675 351295.8512 -13.7046 -13.1903 LDB: ============= START OF LOAD BALANCING ============== 72892.4 LDB: ============== END OF LOAD BALANCING =============== 72892.4 LDB: =============== DONE WITH MIGRATION ================ 72892.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72892.8 LDB: Largest compute 132 load 0.043991 is 13.3% of average load 0.331503 LDB: Average compute 0.012466 is 3.8% of average load 0.331503 LDB: TIME 72892.8 LOAD: AVG 0.331503 MAX 0.359918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72892.8 LOAD: AVG 0.331503 MAX 0.359918 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72892.8 LOAD: AVG 0.331503 MAX 0.35103 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72892.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72892.8 PRESSURE: 46214000 -53.9272 -98.5115 -217.636 -98.5115 -120.16 384.381 -217.636 384.381 641.198 GPRESSURE: 46214000 10.8365 -126.284 -264.438 -43.7972 2.23353 444.01 -101.55 237.534 516.512 PRESSAVG: 46214000 -31.3861 -45.2907 18.2793 -45.2907 62.1113 3.51082 18.2793 3.51082 -16.1191 GPRESSAVG: 46214000 -31.844 -45.5665 18.5668 -45.2085 64.834 3.92936 16.2908 1.42907 -16.6438 TIMING: 46214000 CPU: 72893.2, 0.00972153/step Wall: 72893.2, 0.00972153/step, 10.2238 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46214000 1901.8497 10478.4406 6889.6575 94.1127 -81410.8388 551.7260 0.0000 0.0000 24582.9248 -36912.1275 312.4030 -61495.0523 -36736.1375 310.5229 155.7037 176.5273 350895.6639 4.8687 5.4487 PRESSURE: 46214500 -367.303 41.7232 -333.527 41.7232 254.044 -166.525 -333.527 -166.525 101.014 GPRESSURE: 46214500 -247.633 59.2537 -536.242 19.2141 203.796 -115.693 -305.213 -278.469 104.565 PRESSAVG: 46214500 -71.33 4.73899 -58.8949 4.73899 106.382 89.0882 -58.8949 89.0882 23.9782 GPRESSAVG: 46214500 -70.9661 5.26473 -59.8652 5.85866 106.928 86.7564 -58.6707 89.6136 23.8759 TIMING: 46214500 CPU: 72898, 0.0097154/step Wall: 72898, 0.0097154/step, 10.216 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46214500 1919.9303 10517.3468 6947.6505 80.8102 -81302.6094 652.0354 0.0000 0.0000 24345.0300 -36839.8061 309.3798 -61184.8362 -36671.3547 310.6965 -4.0817 20.2425 350704.6044 19.6768 19.9459 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 -466.866 -94.21 3.77978 -94.21 -68.5245 -437.633 3.77978 -437.633 -289.347 GPRESSURE: 46215000 -448.065 -16.6815 8.54984 23.6973 -129.717 -415.443 133.289 -252.367 -190.7 PRESSAVG: 46215000 -1.80458 53.3287 -18.5005 53.3287 -23.652 -19.4257 -18.5005 -19.4257 25.4963 GPRESSAVG: 46215000 -2.20682 52.5813 -19.6549 52.9673 -24.5144 -17.8623 -19.6988 -20.0693 24.8549 TIMING: 46215000 CPU: 72902.9, 0.00971957/step Wall: 72902.9, 0.00971957/step, 10.219 hours remaining, 3951.738281 MB of memory 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 1921.5108 10418.4954 6832.6450 89.3827 -81360.6024 649.3478 0.0000 0.0000 24411.5799 -37037.6407 310.2255 -61449.2207 -36864.4770 311.0887 -274.9125 -256.1605 351241.5159 0.0132 -0.6221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46215000 LDB: ============= START OF LOAD BALANCING ============== 72908 LDB: ============== END OF LOAD BALANCING =============== 72908 LDB: =============== DONE WITH MIGRATION ================ 72908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72908.4 LDB: Largest compute 107 load 0.044790 is 13.6% of average load 0.329532 LDB: Average compute 0.012446 is 3.8% of average load 0.329532 LDB: TIME 72908.4 LOAD: AVG 0.329532 MAX 0.365466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72908.4 LOAD: AVG 0.329532 MAX 0.365466 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72908.4 LOAD: AVG 0.329532 MAX 0.348395 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72908.4 LDB: =============== DONE WITH MIGRATION ================ 72908.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46215500 -92.1043 -171.076 -175.834 -171.076 628.317 -213.624 -175.834 -213.624 -17.8138 GPRESSURE: 46215500 -8.8148 -35.2564 33.8889 -179.977 544.459 -154.705 43.4345 -192.691 56.5112 PRESSAVG: 46215500 -15.9354 73.3892 -2.75269 73.3892 36.391 -59.6086 -2.75269 -59.6086 21.5263 GPRESSAVG: 46215500 -16.0198 74.9257 -3.90479 73.1525 36.393 -59.5586 -4.47024 -57.8321 20.8405 TIMING: 46215500 CPU: 72907.8, 0.00978632/step Wall: 72907.8, 0.00978632/step, 10.2879 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46215500 1945.9145 10336.8206 6803.8628 86.0305 -81965.6023 858.0592 0.0000 0.0000 24392.4327 -37542.4820 309.9822 -61934.9148 -37355.0731 309.9961 172.7997 197.3852 349441.4287 13.9940 13.7379 PRESSURE: 46216000 -483.135 231.352 -263.82 231.352 604.394 -125.688 -263.82 -125.688 654.068 GPRESSURE: 46216000 -282.67 294.069 -220.049 183.98 414.76 -129.601 -244.869 -174.249 715.792 PRESSAVG: 46216000 -71.8956 40.1705 26.2064 40.1705 88.6254 33.7082 26.2064 33.7082 2.74347 GPRESSAVG: 46216000 -70.988 39.7337 25.6364 39.8075 87.8855 32.699 25.9836 32.2142 3.01091 TIMING: 46216000 CPU: 72912.7, 0.00976512/step Wall: 72912.7, 0.00976512/step, 10.2642 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46216000 1921.6753 10334.3443 6869.8473 80.1811 -81838.5190 705.8417 0.0000 0.0000 24237.8472 -37688.7820 308.0177 -61926.6292 -37509.0516 307.8220 258.4424 282.6274 349411.6474 6.4911 6.6361 PRESSURE: 46216500 -342.97 105.335 149.961 105.335 85.6763 258.61 149.961 258.61 -105.602 GPRESSURE: 46216500 -258.08 -24.9323 107.352 157.243 203.249 224.452 333.86 289.086 -223.661 PRESSAVG: 46216500 -64.8356 32.7901 -3.9812 32.7901 29.1508 54.8382 -3.9812 54.8382 21.7638 GPRESSAVG: 46216500 -64.7436 30.8608 -3.44419 33.4738 29.9075 53.7982 -4.78547 55.2952 19.8374 TIMING: 46216500 CPU: 72917.5, 0.00972918/step Wall: 72917.5, 0.00972918/step, 10.2251 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46216500 1912.2012 10407.2683 6894.9583 91.8826 -81901.5619 764.2124 0.0000 0.0000 24355.9425 -37475.0966 309.5185 -61831.0390 -37286.9710 308.0499 -120.9655 -92.8306 349653.2894 -4.6403 -4.9996 LDB: ============= START OF LOAD BALANCING ============== 72923.6 LDB: ============== END OF LOAD BALANCING =============== 72923.6 LDB: =============== DONE WITH MIGRATION ================ 72923.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72924 LDB: Largest compute 107 load 0.043511 is 13.2% of average load 0.330120 LDB: Average compute 0.012495 is 3.8% of average load 0.330120 LDB: TIME 72924 LOAD: AVG 0.33012 MAX 0.357771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72924 LOAD: AVG 0.33012 MAX 0.357771 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72924 LOAD: AVG 0.33012 MAX 0.347211 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72924 LDB: =============== DONE WITH MIGRATION ================ 72924 Info: useSync: 1 useProxySync: 0 PRESSURE: 46217000 165.258 -66.6041 -254.129 -66.6041 272.513 -289.052 -254.129 -289.052 -425.024 GPRESSURE: 46217000 297.855 -174.456 -338.055 72.5141 232.363 -272.288 -254.379 -332.42 -431.216 PRESSAVG: 46217000 1.10686 59.9965 0.697901 59.9965 34.9512 31.8396 0.697901 31.8396 9.88189 GPRESSAVG: 46217000 1.82264 58.2453 2.92316 59.6329 32.9855 34.8293 0.0184492 30.905 10.4646 TIMING: 46217000 CPU: 72922.4, 0.0097647/step Wall: 72922.4, 0.0097647/step, 10.2611 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46217000 1992.0007 10486.6699 6926.2215 94.0773 -82222.7190 728.6232 0.0000 0.0000 24363.2416 -37631.8849 309.6112 -61995.1265 -37456.9029 308.6174 4.2491 33.0007 348496.1445 15.3133 15.0909 PRESSURE: 46217500 -143.725 -50.676 72.4212 -50.676 -34.8099 79.6549 72.4212 79.6549 -284.989 GPRESSURE: 46217500 -105.258 -46.534 122.539 -153.135 -27.4344 100.618 160.089 -35.962 -291.554 PRESSAVG: 46217500 -11.7754 -12.9766 -0.226973 -12.9766 -28.8262 13.4653 -0.226973 13.4653 7.94753 GPRESSAVG: 46217500 -13.0162 -9.78205 0.557621 -15.407 -29.7709 15.4735 0.314075 10.645 5.74435 TIMING: 46217500 CPU: 72927.2, 0.0096651/step Wall: 72927.2, 0.0096651/step, 10.1551 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46217500 1891.0806 10349.6154 6883.7514 103.4604 -81678.7700 467.4956 0.0000 0.0000 24288.7900 -37694.5766 308.6651 -61983.3667 -37510.0391 308.6697 -154.5082 -141.4156 348543.1797 -10.8847 -12.3476 PRESSURE: 46218000 98.9805 -133.554 -182.622 -133.554 389.967 102.964 -182.622 102.964 -6.90289 GPRESSURE: 46218000 227.198 59.6268 -187.802 25.7665 348.058 85.1801 -209.083 9.61798 10.021 PRESSAVG: 46218000 -66.1544 -4.76759 6.99416 -4.76759 28.0435 0.520482 6.99416 0.520483 26.3472 GPRESSAVG: 46218000 -66.4796 -6.53136 7.60242 -2.14304 28.8889 2.00147 6.67227 2.41082 25.2596 TIMING: 46218000 CPU: 72932.1, 0.00976464/step Wall: 72932.1, 0.00976463/step, 10.2583 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46218000 1885.6951 10327.8767 6893.2946 102.4382 -81759.8488 697.3920 0.0000 0.0000 24248.7749 -37604.3772 308.1566 -61853.1522 -37421.8408 309.0067 160.6816 195.0921 350148.3673 -3.9212 -4.1104 PRESSURE: 46218500 535.12 79.2552 -65.4094 79.2552 -45.4552 -0.449869 -65.4094 -0.449868 162.072 GPRESSURE: 46218500 504.682 33.4527 -134.667 84.7623 75.2325 -33.9336 13.8189 78.6241 192.313 PRESSAVG: 46218500 -52.3733 -22.8401 78.3935 -22.8401 36.7193 24.2215 78.3935 24.2215 32.3554 GPRESSAVG: 46218500 -53.9901 -22.5248 75.7349 -23.113 36.1846 24.4085 80.3739 27.2208 31.868 TIMING: 46218500 CPU: 72937, 0.00971884/step Wall: 72937, 0.00971885/step, 10.2088 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46218500 1898.2212 10390.9692 6920.5516 102.2246 -81656.9404 759.8375 0.0000 0.0000 24233.2928 -37351.8435 307.9598 -61585.1363 -37173.8063 309.1728 217.2457 257.4093 350231.7991 5.5672 4.6875 LDB: ============= START OF LOAD BALANCING ============== 72939.2 LDB: ============== END OF LOAD BALANCING =============== 72939.2 LDB: =============== DONE WITH MIGRATION ================ 72939.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72939.6 LDB: Largest compute 100 load 0.045188 is 13.6% of average load 0.331625 LDB: Average compute 0.012483 is 3.8% of average load 0.331625 LDB: TIME 72939.6 LOAD: AVG 0.331625 MAX 0.353926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72939.6 LOAD: AVG 0.331625 MAX 0.353926 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72939.6 LOAD: AVG 0.331625 MAX 0.350713 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72939.6 LDB: =============== DONE WITH MIGRATION ================ 72939.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46219000 216.924 17.7267 -175.342 17.7267 107.58 -18.3811 -175.342 -18.3811 -63.6842 GPRESSURE: 46219000 170.847 47.5052 -96.3417 11.7964 179.615 59.5659 -93.6187 -113.528 0.631628 PRESSAVG: 46219000 -40.3344 -14.3436 10.2412 -14.3436 50.9118 -20.058 10.2412 -20.058 0.642452 GPRESSAVG: 46219000 -41.4268 -13.5625 11.0362 -14.7575 49.119 -18.5499 10.895 -22.2884 1.13045 TIMING: 46219000 CPU: 72941.9, 0.00979284/step Wall: 72941.9, 0.00979284/step, 10.2852 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46219000 1894.8994 10392.2943 6897.3920 99.7620 -81638.9967 632.6942 0.0000 0.0000 24410.1089 -37311.8459 310.2068 -61721.9548 -37124.9092 309.2704 86.9402 117.0314 349137.0312 3.7399 2.9409 PRESSURE: 46219500 524.399 57.7442 -571.015 57.7442 -85.3452 -84.9851 -571.015 -84.9851 -201.743 GPRESSURE: 46219500 485.387 25.176 -440.914 -13.3554 -59.3497 23.8961 -483.425 -173.553 -172.98 PRESSAVG: 46219500 40.0886 -16.7336 -75.8026 -16.7336 -66.7115 -53.3029 -75.8026 -53.3029 19.5088 GPRESSAVG: 46219500 38.2722 -14.2443 -75.9208 -17.2178 -66.1344 -53.4166 -77.5477 -55.087 19.2909 TIMING: 46219500 CPU: 72946.8, 0.00978164/step Wall: 72946.8, 0.00978164/step, 10.2721 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46219500 1925.5556 10539.6081 6915.9599 89.8645 -81511.0066 716.4292 0.0000 0.0000 24439.8071 -36883.7823 310.5842 -61323.5894 -36704.0037 310.7920 79.1037 84.3525 349747.8803 -2.3714 -2.8571 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 406.03 214.593 -254.322 214.593 45.0844 37.4248 -254.322 37.4248 534.673 GPRESSURE: 46220000 499.525 244.561 -298.162 -35.8495 57.7027 -29.9523 -152.466 101.285 480.379 PRESSAVG: 46220000 3.36855 -23.3063 -116.911 -23.3063 -39.9448 -56.4144 -116.911 -56.4144 9.75924 GPRESSAVG: 46220000 3.693 -23.635 -116.966 -22.247 -40.8759 -57.1482 -117.732 -55.3275 10.2425 TIMING: 46220000 CPU: 72951.6, 0.00970252/step Wall: 72951.6, 0.00970252/step, 10.1876 hours remaining, 3951.738281 MB of memory 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 1899.8484 10475.2035 6927.5062 81.0246 -81291.9974 464.9910 0.0000 0.0000 24505.7440 -36937.6797 311.4222 -61443.4237 -36751.4615 310.9221 328.5960 345.8690 350774.3919 -8.9390 -8.9801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46220000 LDB: ============= START OF LOAD BALANCING ============== 72954.8 LDB: ============== END OF LOAD BALANCING =============== 72954.8 LDB: =============== DONE WITH MIGRATION ================ 72954.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72955.2 LDB: Largest compute 100 load 0.044509 is 13.5% of average load 0.330838 LDB: Average compute 0.012439 is 3.8% of average load 0.330838 LDB: TIME 72955.2 LOAD: AVG 0.330838 MAX 0.355825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72955.2 LOAD: AVG 0.330838 MAX 0.355825 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72955.2 LOAD: AVG 0.330838 MAX 0.350073 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72955.2 LDB: =============== DONE WITH MIGRATION ================ 72955.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46220500 215.508 105.066 237.39 105.066 -643.886 -22.5733 237.39 -22.5733 -270.497 GPRESSURE: 46220500 233.471 19.1733 210.414 57.7864 -471.053 -166.437 245.557 -31.0292 -366.079 PRESSAVG: 46220500 42.2396 -42.7389 -51.0462 -42.7389 7.36929 -12.8959 -51.0462 -12.8959 16.7469 GPRESSAVG: 46220500 42.8799 -43.958 -52.0159 -43.4706 6.16409 -13.4241 -49.7866 -13.5915 16.155 TIMING: 46220500 CPU: 72956.5, 0.00971285/step Wall: 72956.5, 0.00971285/step, 10.1971 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46220500 1899.9518 10496.4088 6886.5030 86.8502 -81864.5565 893.6125 0.0000 0.0000 24481.1449 -37120.0853 311.1096 -61601.2302 -36941.3636 310.1024 -232.9582 -201.2203 350377.2073 22.1186 21.7330 PRESSURE: 46221000 -621.721 -7.5211 -261.851 -7.5211 -484.403 359.014 -261.851 359.014 118.189 GPRESSURE: 46221000 -580.863 -1.20118 -85.7387 19.2056 -486.871 209.22 -164.379 122.75 153.579 PRESSAVG: 46221000 12.7546 -0.868264 17.0261 -0.868264 -15.8402 49.7644 17.0261 49.7644 -6.75259 GPRESSAVG: 46221000 11.6508 -0.252062 18.464 -1.32366 -16.0108 49.207 16.4623 50.057 -7.79632 TIMING: 46221000 CPU: 72961.4, 0.00977656/step Wall: 72961.4, 0.00977656/step, 10.2627 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46221000 1954.3032 10387.3533 6893.2256 94.8830 -81577.8898 603.4578 0.0000 0.0000 24407.5825 -37237.0844 310.1747 -61644.6669 -37046.3442 309.7471 -329.3115 -304.7181 350380.4761 -3.2794 -4.0521 PRESSURE: 46221500 -323.757 -151.96 -114.272 -151.96 42.2287 66.3806 -114.272 66.3806 -441.784 GPRESSURE: 46221500 -340.923 -142.245 10.6431 -64.0892 25.7595 -105.435 203.499 119.592 -333.546 PRESSAVG: 46221500 6.54039 -56.8225 22.9838 -56.8225 16.0477 64.6687 22.9838 64.6687 12.5209 GPRESSAVG: 46221500 5.25293 -58.2862 22.9746 -57.5217 17.3919 64.9728 21.8058 66.2601 13.2692 TIMING: 46221500 CPU: 72966.2, 0.00972266/step Wall: 72966.2, 0.00972266/step, 10.2047 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46221500 1908.5125 10393.8715 6932.3777 104.5329 -81380.2186 510.3412 0.0000 0.0000 24250.3102 -37280.2727 308.1761 -61530.5829 -37108.4652 309.7915 -241.1043 -216.2366 349431.5735 11.7030 11.9713 LDB: ============= START OF LOAD BALANCING ============== 72970.4 LDB: ============== END OF LOAD BALANCING =============== 72970.4 LDB: =============== DONE WITH MIGRATION ================ 72970.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72970.8 LDB: Largest compute 78 load 0.042910 is 12.9% of average load 0.331424 LDB: Average compute 0.012495 is 3.8% of average load 0.331424 LDB: TIME 72970.8 LOAD: AVG 0.331424 MAX 0.358309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72970.8 LOAD: AVG 0.331424 MAX 0.358309 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72970.8 LOAD: AVG 0.331424 MAX 0.350969 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72970.8 LDB: =============== DONE WITH MIGRATION ================ 72970.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46222000 -14.3332 -220.814 80.5372 -220.814 -31.3159 -22.9108 80.5372 -22.9108 157.043 GPRESSURE: 46222000 51.0515 -360.553 -92.3656 -146.497 -73.4339 -102.318 56.7153 15.9115 228.676 PRESSAVG: 46222000 7.47644 -54.1481 50.1665 -54.1481 -31.1349 16.3267 50.1665 16.3267 0.178155 GPRESSAVG: 46222000 7.56958 -54.3364 48.4536 -53.0871 -32.5827 16.4757 50.2716 13.7502 1.28606 TIMING: 46222000 CPU: 72971.1, 0.0097549/step Wall: 72971.1, 0.0097549/step, 10.2372 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46222000 1912.4382 10402.0419 6884.7330 87.1075 -81391.0090 507.7992 0.0000 0.0000 24508.1443 -37088.7450 311.4527 -61596.8893 -36909.3033 310.0075 37.1311 68.7644 349514.1585 -7.8268 -7.9090 PRESSURE: 46222500 29.4611 -488.061 -66.8589 -488.061 -70.6006 -171.757 -66.8589 -171.757 58.0305 GPRESSURE: 46222500 10.0876 -344.54 197.734 -307.805 36.5625 -244.688 -219.232 -186.376 30.7231 PRESSAVG: 46222500 -45.0116 -90.498 17.178 -90.498 21.4042 -29.9431 17.178 -29.9431 6.03742 GPRESSAVG: 46222500 -45.7953 -88.8775 17.4335 -90.7334 20.323 -31.9617 17.1765 -29.2437 5.45076 TIMING: 46222500 CPU: 72976, 0.00970326/step Wall: 72976, 0.00970326/step, 10.1817 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46222500 1896.9110 10493.6865 6882.4908 88.1757 -80934.8021 308.3187 0.0000 0.0000 24414.7604 -36850.4590 310.2660 -61265.2194 -36666.2286 310.6407 5.6304 25.7910 350546.5521 -5.8567 -6.6739 PRESSURE: 46223000 -17.6214 -59.6233 -121.757 -59.6233 -300.462 -215.289 -121.757 -215.289 -218.603 GPRESSURE: 46223000 79.8358 -172.154 -242.256 22.4612 -179.091 -151.669 -48.068 -185.094 -322.832 PRESSAVG: 46223000 34.0321 3.90754 -13.6725 3.90754 -27.3691 -18.4629 -13.6725 -18.4629 34.4886 GPRESSAVG: 46223000 34.2249 2.60819 -13.9522 3.98372 -26.1176 -16.8568 -12.7355 -19.5702 34.5128 TIMING: 46223000 CPU: 72980.8, 0.00966316/step Wall: 72980.8, 0.00966316/step, 10.1383 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46223000 1927.6150 10480.9569 6883.5563 83.1392 -81183.3126 488.0304 0.0000 0.0000 24458.4093 -36861.6054 310.8206 -61320.0147 -36685.2743 311.7274 -178.8956 -140.6956 349955.4364 13.7172 14.2067 LDB: ============= START OF LOAD BALANCING ============== 72985.9 LDB: ============== END OF LOAD BALANCING =============== 72985.9 LDB: =============== DONE WITH MIGRATION ================ 72985.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72986.3 LDB: Largest compute 91 load 0.042016 is 12.7% of average load 0.329977 LDB: Average compute 0.012455 is 3.8% of average load 0.329977 LDB: TIME 72986.3 LOAD: AVG 0.329977 MAX 0.351104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 72986.3 LOAD: AVG 0.329977 MAX 0.351104 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 72986.3 LOAD: AVG 0.329977 MAX 0.349412 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 72986.3 LDB: =============== DONE WITH MIGRATION ================ 72986.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46223500 248.437 -128.258 -60.4184 -128.258 -418.131 262.167 -60.4184 262.167 -192.972 GPRESSURE: 46223500 165.545 -196.687 31.1247 15.3162 -250.979 335.399 -48.5172 221.436 -343.272 PRESSAVG: 46223500 55.4878 -52.3885 33.399 -52.3885 -37.6488 4.25034 33.399 4.25034 4.95526 GPRESSAVG: 46223500 56.5407 -51.8948 33.1573 -55.2822 -38.8737 5.20659 33.5186 1.98896 6.15501 TIMING: 46223500 CPU: 72985.7, 0.00973511/step Wall: 72985.7, 0.00973511/step, 10.2124 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46223500 1919.9849 10498.0456 6904.1425 100.1622 -81387.3381 564.0399 0.0000 0.0000 24326.7028 -37074.2602 309.1469 -61400.9630 -36914.2968 311.4019 -120.8884 -142.9021 349864.9276 7.5981 7.9407 PRESSURE: 46224000 267.848 -192.784 80.9644 -192.784 -225.697 379.794 80.9644 379.794 120.437 GPRESSURE: 46224000 268.37 -16.2326 60.5884 -205.327 -140.479 373.734 34.0254 496.702 77.1694 PRESSAVG: 46224000 30.8989 -86.2994 50.5974 -86.2994 3.04165 31.975 50.5974 31.975 28.4367 GPRESSAVG: 46224000 31.3137 -87.1135 51.1173 -86.4272 3.49854 30.973 50.6792 31.2507 28.503 TIMING: 46224000 CPU: 72990.5, 0.00972459/step Wall: 72990.5, 0.00972459/step, 10.2 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46224000 1869.5319 10522.0963 6879.8659 79.3656 -81345.6876 541.4574 0.0000 0.0000 24438.9181 -37014.4525 310.5730 -61453.3706 -36841.0629 310.3776 54.1959 68.3534 350169.8031 20.7924 21.1051 PRESSURE: 46224500 -76.4635 212.375 -295.225 212.375 178.313 85.9333 -295.225 85.9333 -11.0969 GPRESSURE: 46224500 -65.6704 183.349 -334.894 245.793 85.7425 60.0009 -207.429 71.4308 120.444 PRESSAVG: 46224500 -37.7609 -40.822 -26.6594 -40.822 22.6062 -37.806 -26.6594 -37.806 -32.5014 GPRESSAVG: 46224500 -37.9004 -41.8297 -28.0446 -39.3342 21.0627 -38.4907 -25.6715 -38.6155 -32.7111 TIMING: 46224500 CPU: 72995.4, 0.00977695/step Wall: 72995.4, 0.00977695/step, 10.2536 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46224500 1901.4954 10458.9646 6925.5522 85.2913 -81387.9501 650.3394 0.0000 0.0000 24434.0123 -36932.2948 310.5106 -61366.3071 -36751.9228 310.5658 30.2509 46.8386 350152.6947 -15.8854 -16.5162 LDB: ============= START OF LOAD BALANCING ============== 73001.5 LDB: ============== END OF LOAD BALANCING =============== 73001.5 LDB: =============== DONE WITH MIGRATION ================ 73001.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73001.9 LDB: Largest compute 132 load 0.042161 is 12.7% of average load 0.330805 LDB: Average compute 0.012485 is 3.8% of average load 0.330805 LDB: TIME 73001.9 LOAD: AVG 0.330805 MAX 0.354368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73001.9 LOAD: AVG 0.330805 MAX 0.354368 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73001.9 LOAD: AVG 0.330805 MAX 0.348508 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73001.9 LDB: =============== DONE WITH MIGRATION ================ 73001.9 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 PRESSURE: 46225000 146.314 -99.7685 92.4364 -99.7685 127.769 136.197 92.4364 136.197 674.711 GPRESSURE: 46225000 134.976 -180.582 205.801 -119.861 124.97 81.8049 46.6848 -94.7926 698.881 PRESSAVG: 46225000 16.126 -72.7669 -29.4361 -72.7669 17.5293 9.30931 -29.4361 9.30931 -4.2529 GPRESSAVG: 46225000 14.7262 -73.5226 -29.803 -73.0261 18.4128 8.31557 -28.4335 8.70338 -5.41595 TIMING: 46225000 CPU: 73000.3, 0.0097759/step Wall: 73000.3, 0.0097759/step, 10.2511 hours remaining, 3951.738281 MB of memory 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 1820.9675 10491.5282 6879.8164 94.0567 -81348.7194 561.0596 0.0000 0.0000 24362.2531 -37139.0380 309.5987 -61501.2910 -36960.6349 310.9955 316.2648 319.6090 349358.3974 9.8008 9.2410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46225000 WRITING VELOCITIES TO RESTART FILE AT STEP 46225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46225500 -577.681 359.566 -184.058 359.566 634.726 -289.063 -184.058 -289.063 201.914 GPRESSURE: 46225500 -503.029 227.787 -217.14 289.002 584.381 -325.775 -214.826 -200.354 214.629 PRESSAVG: 46225500 -69.7057 -67.9106 -94.3007 -67.9106 27.6968 -51.1097 -94.3007 -51.1097 -15.3202 GPRESSAVG: 46225500 -68.9011 -67.1587 -93.2793 -68.5019 26.9355 -51.0874 -94.6035 -50.702 -13.5053 TIMING: 46225500 CPU: 73005.1, 0.00972029/step Wall: 73005.1, 0.00972029/step, 10.1915 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46225500 1918.0035 10486.4303 6863.4108 83.3107 -81275.9755 523.2280 0.0000 0.0000 24310.9598 -37090.6324 308.9468 -61401.5922 -36923.4222 310.2812 86.3195 98.6604 350216.5527 -19.1097 -18.4903 PRESSURE: 46226000 -423.994 -113.067 -70.1726 -113.067 705.401 -166.033 -70.1726 -166.033 -357.32 GPRESSURE: 46226000 -224.904 -182.026 -138.539 76.9065 470.656 -193.341 -119.445 -60.4326 -254.163 PRESSAVG: 46226000 -4.42135 -30.1058 -22.7114 -30.1058 38.2592 -39.582 -22.7114 -39.582 -32.2548 GPRESSAVG: 46226000 -4.24539 -29.2395 -20.9497 -29.71 39.5912 -38.6111 -22.6144 -39.4884 -31.5019 TIMING: 46226000 CPU: 73010, 0.00976168/step Wall: 73010, 0.00976168/step, 10.2335 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46226000 1893.6246 10560.5365 6872.7261 86.3501 -81223.1163 633.8108 0.0000 0.0000 24389.1372 -36786.9309 309.9403 -61176.0682 -36604.6412 310.6123 -25.3044 -2.8034 351151.5671 0.5277 1.2813 PRESSURE: 46226500 497.332 -225.407 262.261 -225.407 -411.5 95.0423 262.261 95.0423 358.232 GPRESSURE: 46226500 380.541 -4.6834 297.882 -121.149 -270.531 133.632 162.065 -29.6973 400.633 PRESSAVG: 46226500 -71.1323 -47.2982 -17.1496 -47.2982 48.6618 -14.7998 -17.1496 -14.7998 -7.78803 GPRESSAVG: 46226500 -71.1185 -48.101 -18.4839 -47.0014 49.8658 -16.4508 -15.5345 -13.1676 -8.97953 TIMING: 46226500 CPU: 73014.9, 0.00973145/step Wall: 73014.9, 0.00973145/step, 10.2005 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46226500 1893.4517 10521.0678 6899.6745 91.2562 -81047.8354 427.4641 0.0000 0.0000 24598.1441 -36616.7769 312.5964 -61214.9211 -36440.2482 311.7468 148.0213 170.2144 351479.1254 -10.0862 -10.0774 LDB: ============= START OF LOAD BALANCING ============== 73017.1 LDB: ============== END OF LOAD BALANCING =============== 73017.1 LDB: =============== DONE WITH MIGRATION ================ 73017.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73017.5 LDB: Largest compute 2636 load 0.041639 is 12.6% of average load 0.329621 LDB: Average compute 0.012425 is 3.8% of average load 0.329621 LDB: TIME 73017.5 LOAD: AVG 0.329621 MAX 0.351428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73017.5 LOAD: AVG 0.329621 MAX 0.351428 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73017.5 LOAD: AVG 0.329621 MAX 0.349216 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73017.5 LDB: =============== DONE WITH MIGRATION ================ 73017.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46227000 16.2272 -206.799 91.4515 -206.799 -72.7006 -141.824 91.4515 -141.824 -262.548 GPRESSURE: 46227000 -25.7716 -153.671 102.182 -199.363 -4.7924 -135.811 138.116 -4.15857 -175.149 PRESSAVG: 46227000 -7.12841 3.60395 3.49624 3.60395 15.4978 17.6171 3.49624 17.6171 4.41492 GPRESSAVG: 46227000 -6.42286 2.37488 3.23303 6.02022 14.6178 18.897 5.73781 18.9885 4.74983 TIMING: 46227000 CPU: 73019.8, 0.00978249/step Wall: 73019.8, 0.00978249/step, 10.2526 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46227000 1926.8597 10432.1733 6950.2033 91.9220 -81279.8174 429.5723 0.0000 0.0000 24529.5043 -36919.5823 311.7241 -61449.0866 -36740.7431 311.9418 -106.3404 -68.5709 349918.4996 4.2615 4.3149 PRESSURE: 46227500 272.323 -132.682 -153.972 -132.682 -86.5627 -403.529 -153.972 -403.529 -175.76 GPRESSURE: 46227500 177.001 -198.024 -106.655 98.2177 14.882 -252.925 20.5913 -508.728 -139.043 PRESSAVG: 46227500 -6.4495 0.439153 9.73147 0.439153 4.12651 -36.8478 9.73147 -36.8478 -27.9058 GPRESSAVG: 46227500 -4.50282 1.11378 11.2165 -0.708894 2.01634 -36.3909 8.92487 -35.7967 -26.3539 TIMING: 46227500 CPU: 73024.7, 0.00973937/step Wall: 73024.7, 0.00973937/step, 10.206 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46227500 1874.9421 10462.1779 6928.8342 82.5549 -81679.6844 875.6745 0.0000 0.0000 24280.0965 -37175.4042 308.5546 -61455.5007 -36993.3486 310.7989 3.3334 17.6135 348242.7652 -10.0763 -9.6135 PRESSURE: 46228000 -276.721 -374.464 25.1588 -374.464 164.448 11.8127 25.1588 11.8127 -439.865 GPRESSURE: 46228000 -279.647 -375.779 29.6352 -381.047 203.961 35.4912 -9.24627 228.17 -474.377 PRESSAVG: 46228000 -22.527 -28.9858 -13.064 -28.9858 14.96 -47.8228 -13.064 -47.8228 -13.5546 GPRESSAVG: 46228000 -23.2428 -28.9899 -12.7778 -27.9643 13.3989 -48.5489 -10.4489 -50.2444 -13.5969 TIMING: 46228000 CPU: 73029.5, 0.00974168/step Wall: 73029.5, 0.00974168/step, 10.2071 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46228000 1930.8653 10434.7206 6902.7826 85.3694 -81615.3691 558.9274 0.0000 0.0000 24392.2773 -37310.4267 309.9802 -61702.7039 -37122.1454 310.3223 -184.0459 -183.3541 349694.5918 -7.0405 -7.8136 LDB: ============= START OF LOAD BALANCING ============== 73032.7 LDB: ============== END OF LOAD BALANCING =============== 73032.7 LDB: =============== DONE WITH MIGRATION ================ 73032.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73033.1 LDB: Largest compute 2504 load 0.041797 is 12.6% of average load 0.330834 LDB: Average compute 0.012475 is 3.8% of average load 0.330834 LDB: TIME 73033.1 LOAD: AVG 0.330834 MAX 0.363492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73033.1 LOAD: AVG 0.330834 MAX 0.363492 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73033.1 LOAD: AVG 0.330834 MAX 0.350414 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73033.1 LDB: =============== DONE WITH MIGRATION ================ 73033.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46228500 220.243 100.032 374.373 100.032 277.754 50.4514 374.373 50.4514 -539.744 GPRESSURE: 46228500 295.112 -31.155 275.525 71.7664 171.142 41.8145 303.188 73.147 -484.383 PRESSAVG: 46228500 -59.2461 -1.65719 -35.7473 -1.65719 54.3581 -44.7129 -35.7473 -44.7129 19.8094 GPRESSAVG: 46228500 -59.0407 -1.8635 -37.2831 -1.74357 53.7062 -43.93 -35.4669 -43.5597 19.5142 TIMING: 46228500 CPU: 73034.4, 0.00979864/step Wall: 73034.4, 0.00979864/step, 10.2654 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46228500 1961.7333 10560.7050 6863.0756 83.7596 -81274.2599 447.5585 0.0000 0.0000 24487.9146 -36869.5133 311.1956 -61357.4279 -36676.5017 310.3182 -13.9158 -6.0433 349448.7245 4.9738 4.7266 PRESSURE: 46229000 259.002 304.638 31.5978 304.638 277.982 -304.489 31.5978 -304.489 -549.157 GPRESSURE: 46229000 198.53 310.051 23.0045 237.638 407.314 -135.197 299.661 -234.227 -508.625 PRESSAVG: 46229000 -33.1513 33.6473 12.0927 33.6473 66.2115 -70.1046 12.0927 -70.1046 12.0046 GPRESSAVG: 46229000 -33.2069 31.6897 10.9382 34.1783 67.8323 -70.6106 14.7521 -67.7577 9.85995 TIMING: 46229000 CPU: 73039.4, 0.00987008/step Wall: 73039.4, 0.00987008/step, 10.3389 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46229000 1916.0291 10443.0802 6912.6787 83.0161 -81228.1259 522.5801 0.0000 0.0000 24468.3434 -36882.3983 310.9469 -61350.7417 -36705.1367 311.0545 -4.0575 32.4064 349770.0699 15.0216 14.8285 PRESSURE: 46229500 278.03 295.809 189.602 295.809 -4.79866 202.729 189.602 202.729 144.35 GPRESSURE: 46229500 211.852 112.811 120.047 357.961 100.938 10.7731 251.934 54.6444 98.0145 PRESSAVG: 46229500 -33.6768 56.902 -28.0215 56.902 55.3224 -58.4404 -28.0215 -58.4404 6.02917 GPRESSAVG: 46229500 -32.9467 57.5554 -27.3873 54.9142 55.5826 -58.7842 -28.5499 -60.6383 5.89374 TIMING: 46229500 CPU: 73044.2, 0.00972445/step Wall: 73044.2, 0.00972445/step, 10.185 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46229500 1878.3317 10571.4195 6912.5536 97.5697 -81657.4262 673.7538 0.0000 0.0000 24467.8977 -37055.9001 310.9412 -61523.7979 -36884.4812 310.9543 139.1936 136.9351 348469.9242 9.2249 9.5099 LDB: ============= START OF LOAD BALANCING ============== 73048.4 LDB: ============== END OF LOAD BALANCING =============== 73048.4 LDB: =============== DONE WITH MIGRATION ================ 73048.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73048.8 LDB: Largest compute 2601 load 0.040328 is 12.2% of average load 0.329210 LDB: Average compute 0.012435 is 3.8% of average load 0.329210 LDB: TIME 73048.8 LOAD: AVG 0.32921 MAX 0.358263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73048.8 LOAD: AVG 0.32921 MAX 0.358263 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73048.8 LOAD: AVG 0.32921 MAX 0.348591 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73048.8 LDB: =============== DONE WITH MIGRATION ================ 73048.8 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 -567.695 111.99 -16.2751 111.99 -860.983 154.924 -16.2751 154.924 -320.812 GPRESSURE: 46230000 -579.332 3.27776 49.0121 138.212 -771.063 39.4101 7.6658 282.045 -291.744 PRESSAVG: 46230000 59.1266 -4.14395 4.71832 -4.14395 -14.291 -39.6822 4.71832 -39.6822 1.29989 GPRESSAVG: 46230000 56.5793 -4.61415 5.07042 -2.83825 -15.7212 -38.0679 3.43466 -39.5394 1.00873 TIMING: 46230000 CPU: 73049.1, 0.00984559/step Wall: 73049.1, 0.00984559/step, 10.3105 hours remaining, 3951.738281 MB of memory 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 1890.7665 10292.9052 6865.0130 80.6903 -81330.8261 333.6309 0.0000 0.0000 24556.6547 -37311.1656 312.0692 -61867.8203 -37130.9407 309.5265 -583.1634 -547.3800 350116.0575 15.3785 13.9556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46230000 PRESSURE: 46230500 192.311 231.831 -91.8724 231.831 -272.608 269.863 -91.8724 269.863 -22.6245 GPRESSURE: 46230500 248.551 357.941 -19.1245 -37.7649 -157.351 305.536 -135.207 294.135 -165.25 PRESSAVG: 46230500 -51.1726 45.3645 -28.1721 45.3645 40.4914 -76.5547 -28.1721 -76.5547 -0.299035 GPRESSAVG: 46230500 -51.7482 47.8952 -27.4965 43.9131 40.4221 -76.8755 -28.3625 -76.7458 -0.248884 TIMING: 46230500 CPU: 73054, 0.00963442/step Wall: 73054, 0.00963442/step, 10.088 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46230500 1929.9666 10471.8085 6844.1190 94.4428 -81277.3251 535.9034 0.0000 0.0000 24355.9876 -37045.0970 309.5191 -61401.0847 -36870.1933 309.8560 -34.3069 -24.6835 350046.4466 -3.6601 -3.8583 PRESSURE: 46231000 34.78 105.635 -150.509 105.635 -301.296 81.042 -150.509 81.042 -642.343 GPRESSURE: 46231000 -55.9094 142.793 22.6466 193.303 -294.688 -10.5685 -72.6151 101.097 -522.44 PRESSAVG: 46231000 -50.5942 35.1597 -37.5689 35.1597 68.1927 -24.8371 -37.5689 -24.8371 31.3148 GPRESSAVG: 46231000 -53.2295 34.5094 -38.649 34.9909 67.034 -24.6879 -38.3933 -26.4695 32.6185 TIMING: 46231000 CPU: 73058.8, 0.00968105/step Wall: 73058.8, 0.00968105/step, 10.1355 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46231000 1942.8336 10509.5585 6891.2774 90.0167 -81289.4905 304.5988 0.0000 0.0000 24448.0275 -37103.1779 310.6887 -61551.2055 -36931.0647 310.1868 -302.9529 -291.0125 350700.4168 16.3045 15.4743 LDB: ============= START OF LOAD BALANCING ============== 73063.9 LDB: ============== END OF LOAD BALANCING =============== 73063.9 LDB: =============== DONE WITH MIGRATION ================ 73063.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73064.3 LDB: Largest compute 143 load 0.041924 is 12.7% of average load 0.330970 LDB: Average compute 0.012484 is 3.8% of average load 0.330970 LDB: TIME 73064.3 LOAD: AVG 0.33097 MAX 0.352417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73064.3 LOAD: AVG 0.33097 MAX 0.352417 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73064.3 LOAD: AVG 0.33097 MAX 0.349129 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73064.3 LDB: =============== DONE WITH MIGRATION ================ 73064.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46231500 -72.2089 0.861184 177.4 0.861184 -253.883 87.1472 177.4 87.1472 39.9191 GPRESSURE: 46231500 -106.967 -24.5477 15.7611 90.4041 -225.896 281.13 118.843 -62.0019 92.6113 PRESSAVG: 46231500 3.38188 6.04931 -1.01062 6.04931 13.3561 2.07837 -1.01062 2.07837 -3.33027 GPRESSAVG: 46231500 3.23236 7.05086 -1.62693 3.84968 13.7543 -1.32657 -1.04709 3.50695 -2.81397 TIMING: 46231500 CPU: 73063.7, 0.00978732/step Wall: 73063.7, 0.00978732/step, 10.2454 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46231500 1929.0977 10422.4901 6908.6307 85.6793 -81292.9168 409.0145 0.0000 0.0000 24449.3585 -37088.6461 310.7056 -61538.0046 -36898.2118 310.5737 -95.3908 -80.0838 349136.9589 4.4692 4.7242 PRESSURE: 46232000 48.3343 623.534 294.809 623.534 294.099 165.186 294.809 165.186 163.289 GPRESSURE: 46232000 68.5436 378.46 241.686 472.864 268.357 167.251 181.03 234.93 201.386 PRESSAVG: 46232000 -3.93506 -14.9197 16.7529 -14.9197 51.546 19.9157 16.7529 19.9157 -19.1956 GPRESSAVG: 46232000 -4.37186 -17.2983 17.4845 -15.2051 49.5893 20.7636 17.0713 20.6926 -22.7028 TIMING: 46232000 CPU: 73068.6, 0.00981094/step Wall: 73068.6, 0.00981094/step, 10.2688 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46232000 1885.0726 10332.3132 6848.2122 94.3199 -81293.8288 675.2391 0.0000 0.0000 24346.6047 -37112.0670 309.3998 -61458.6718 -36938.4354 311.1025 168.5739 179.4289 350833.3982 9.4718 7.5049 PRESSURE: 46232500 -346.572 106.437 55.17 106.437 6.40241 25.7106 55.17 25.7106 -121.8 GPRESSURE: 46232500 -217.79 167.492 9.86792 81.7053 4.85928 8.67836 -124.231 -20.2395 -159.659 PRESSAVG: 46232500 -67.4172 19.769 22.5698 19.769 22.9571 35.0444 22.5698 35.0444 -14.1146 GPRESSAVG: 46232500 -66.8548 22.6141 21.5283 17.5722 22.2924 34.3904 23.7749 34.0404 -14.3017 TIMING: 46232500 CPU: 73073.5, 0.00980578/step Wall: 73073.5, 0.00980578/step, 10.262 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46232500 1981.6758 10407.6119 6853.3435 100.7863 -80991.5183 467.9630 0.0000 0.0000 24414.1117 -36766.0261 310.2577 -61180.1378 -36588.7612 310.4511 -153.9902 -124.1966 350641.1994 -19.5249 -19.6214 LDB: ============= START OF LOAD BALANCING ============== 73079.6 LDB: ============== END OF LOAD BALANCING =============== 73079.6 LDB: =============== DONE WITH MIGRATION ================ 73079.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73080 LDB: Largest compute 3012 load 0.041407 is 12.6% of average load 0.329328 LDB: Average compute 0.012458 is 3.8% of average load 0.329328 LDB: TIME 73080 LOAD: AVG 0.329328 MAX 0.353508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73080 LOAD: AVG 0.329328 MAX 0.353508 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73080 LOAD: AVG 0.329328 MAX 0.348869 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73080 LDB: =============== DONE WITH MIGRATION ================ 73080 Info: useSync: 1 useProxySync: 0 PRESSURE: 46233000 -383.958 -65.1254 -13.215 -65.1254 -781.978 259.227 -13.215 259.227 50.0896 GPRESSURE: 46233000 -430.002 80.5939 -59.1246 -19.9403 -616.93 319.77 -205.969 220.049 -9.26632 PRESSAVG: 46233000 40.26 16.3783 -15.1362 16.3783 -12.0701 33.0548 -15.1362 33.0548 2.19652 GPRESSAVG: 46233000 39.2443 15.8516 -15.1176 18.1743 -14.302 34.4842 -16.0169 34.1254 3.28628 TIMING: 46233000 CPU: 73078.4, 0.00979348/step Wall: 73078.4, 0.00979348/step, 10.2478 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46233000 1940.3785 10438.1972 6863.7519 94.2891 -81377.8704 506.5894 0.0000 0.0000 24610.3044 -36924.3599 312.7510 -61534.6642 -36747.4370 311.3953 -371.9486 -352.0660 349635.7232 10.1288 9.4095 PRESSURE: 46233500 -445.6 41.7254 -94.6065 41.7254 -445.374 266.812 -94.6065 266.812 284.52 GPRESSURE: 46233500 -385.555 113.67 -106.538 -6.44905 -403.474 368.352 -105.636 305.904 225.533 PRESSAVG: 46233500 -37.0567 34.2677 5.98625 34.2677 -31.0207 25.9131 5.98625 25.9131 32.3816 GPRESSAVG: 46233500 -35.2738 34.1147 6.91773 34.8324 -31.7609 25.7519 5.61696 26.2574 30.9673 TIMING: 46233500 CPU: 73083.3, 0.00981151/step Wall: 73083.3, 0.00981151/step, 10.2653 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46233500 1962.7805 10471.9856 6877.8291 73.3479 -81258.0647 456.5370 0.0000 0.0000 24548.7559 -36866.8287 311.9688 -61415.5846 -36681.8796 311.0481 -202.1513 -187.8321 349625.0895 -11.8986 -12.0225 PRESSURE: 46234000 -270.037 196.647 -3.23883 196.647 139.095 -141.896 -3.23883 -141.896 -14.9574 GPRESSURE: 46234000 -306.053 80.2327 -38.3751 336.932 227.809 -141.339 223.407 53.1726 23.0312 PRESSAVG: 46234000 -70.9543 7.59054 1.83318 7.59054 59.2274 -22.0258 1.83318 -22.0258 11.8828 GPRESSAVG: 46234000 -72.4252 7.4456 1.50285 6.5675 60.1005 -21.5454 1.38881 -24.8851 11.9434 TIMING: 46234000 CPU: 73088.2, 0.00971565/step Wall: 73088.2, 0.00971565/step, 10.1636 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46234000 1877.8300 10415.0595 6926.2409 93.6037 -81383.4835 536.3335 0.0000 0.0000 24228.6929 -37305.7229 307.9014 -61534.4158 -37126.9588 310.8152 -48.6331 -18.4042 349055.0249 0.0520 -0.1271 PRESSURE: 46234500 -129.647 -132.529 -439.031 -132.529 -193.322 -155.667 -439.031 -155.667 672.424 GPRESSURE: 46234500 -145.045 -105.318 -362.114 -219.97 -130.974 -170.791 -289.416 -225.954 647.271 PRESSAVG: 46234500 -23.508 -47.6557 -11.4209 -47.6557 48.8201 70.4645 -11.4209 70.4645 4.69718 GPRESSAVG: 46234500 -22.0318 -48.3913 -11.1985 -46.6556 47.2865 67.6706 -11.0792 72.7307 4.50724 TIMING: 46234500 CPU: 73093, 0.00968861/step Wall: 73093, 0.00968861/step, 10.134 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46234500 1928.8015 10427.6197 6919.5794 94.8251 -81537.9603 645.0517 0.0000 0.0000 24335.4837 -37186.5991 309.2585 -61522.0829 -37013.0155 310.1671 116.4847 123.7506 348644.2273 10.0031 9.9206 LDB: ============= START OF LOAD BALANCING ============== 73095.2 LDB: ============== END OF LOAD BALANCING =============== 73095.2 LDB: =============== DONE WITH MIGRATION ================ 73095.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73095.6 LDB: Largest compute 140 load 0.043651 is 13.2% of average load 0.330054 LDB: Average compute 0.012484 is 3.8% of average load 0.330054 LDB: TIME 73095.6 LOAD: AVG 0.330054 MAX 0.365253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73095.6 LOAD: AVG 0.330054 MAX 0.365253 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73095.6 LOAD: AVG 0.330054 MAX 0.349425 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73095.6 LDB: =============== DONE WITH MIGRATION ================ 73095.6 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 376.251 -153.235 -0.720588 -153.235 -56.5254 9.47245 -0.720588 9.47245 -168.832 GPRESSURE: 46235000 212.381 -365.901 -95.0143 -237.949 155.131 72.8269 -6.57447 89.1757 -218.365 PRESSAVG: 46235000 -57.713 -58.0774 23.3927 -58.0774 72.357 -39.2692 23.3927 -39.2692 -43.6737 GPRESSAVG: 46235000 -56.8477 -55.4292 21.9089 -57.6208 73.3876 -38.3887 22.9622 -40.075 -43.0692 TIMING: 46235000 CPU: 73097.9, 0.00972497/step Wall: 73097.9, 0.00972497/step, 10.1707 hours remaining, 3951.738281 MB of memory 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 1918.4670 10501.1185 6868.4084 79.8758 -81506.9511 666.4574 0.0000 0.0000 24465.2495 -37007.3744 310.9076 -61472.6239 -36832.4523 309.9494 50.2978 49.7159 349570.0310 -9.6766 -8.8431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46235000 PRESSURE: 46235500 238.6 -88.19 -11.9807 -88.19 28.2523 -191.192 -11.9807 -191.192 -122.514 GPRESSURE: 46235500 247.884 -122.786 -15.0789 -75.038 75.5874 -144.367 212.684 -87.1807 -181.599 PRESSAVG: 46235500 -4.90131 -88.9757 -14.6534 -88.9757 4.67132 -21.5471 -14.6534 -21.5471 8.30091 GPRESSAVG: 46235500 -5.05283 -93.0372 -14.3974 -89.8377 4.59952 -21.5161 -12.9432 -20.3906 7.6295 TIMING: 46235500 CPU: 73102.7, 0.00973653/step Wall: 73102.7, 0.00973653/step, 10.1814 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46235500 1932.2088 10435.9038 6902.1839 91.6796 -81691.7341 577.9012 0.0000 0.0000 24426.3046 -37325.5523 310.4127 -61751.8569 -37145.5884 309.7587 48.1128 47.2908 350224.1163 2.6903 2.3921 PRESSURE: 46236000 510.633 169.72 27.1228 169.72 832.504 168.021 27.1228 168.021 279.191 GPRESSURE: 46236000 600.747 150.854 29.4919 144.661 744.585 223.054 121.074 222.401 283.225 PRESSAVG: 46236000 -35.5315 -72.2057 -10.1132 -72.2057 29.1899 -4.53574 -10.1132 -4.53574 -0.899411 GPRESSAVG: 46236000 -36.4106 -70.0265 -9.94857 -70.1638 30.9385 -3.69644 -11.6933 -4.47035 -0.0619676 TIMING: 46236000 CPU: 73107.6, 0.00972804/step Wall: 73107.6, 0.00972804/step, 10.1712 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46236000 1872.7961 10504.3752 6908.2330 99.2906 -81433.4881 651.3760 0.0000 0.0000 24435.1696 -36962.2476 310.5253 -61397.4172 -36783.1128 310.4770 540.7763 542.8525 350137.0242 -2.4137 -1.8447 LDB: ============= START OF LOAD BALANCING ============== 73110.8 LDB: ============== END OF LOAD BALANCING =============== 73110.8 LDB: =============== DONE WITH MIGRATION ================ 73110.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73111.2 LDB: Largest compute 98 load 0.042331 is 12.8% of average load 0.329800 LDB: Average compute 0.012438 is 3.8% of average load 0.329800 LDB: TIME 73111.2 LOAD: AVG 0.3298 MAX 0.356349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73111.2 LOAD: AVG 0.3298 MAX 0.356349 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73111.2 LOAD: AVG 0.3298 MAX 0.349267 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73111.2 LDB: =============== DONE WITH MIGRATION ================ 73111.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46236500 -316.498 137.935 83.1921 137.935 191.763 -203.593 83.1921 -203.593 -652.394 GPRESSURE: 46236500 -261.862 -37.971 72.1915 -60.8651 294.136 -249.879 40.3384 -231.508 -695.878 PRESSAVG: 46236500 12.4489 -49.4225 -70.7952 -49.4225 -41.8213 23.6371 -70.7952 23.6371 25.5928 GPRESSAVG: 46236500 10.1388 -47.2242 -71.533 -49.5136 -41.4512 24.2108 -68.9574 20.8946 26.3895 TIMING: 46236500 CPU: 73112.5, 0.0097219/step Wall: 73112.5, 0.0097219/step, 10.1634 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46236500 1977.4590 10525.1463 6900.8823 101.0189 -81476.1932 533.5651 0.0000 0.0000 24351.2676 -37086.8540 309.4591 -61438.1215 -36911.3917 310.5021 -259.0428 -221.2015 350035.5961 -1.2599 -1.6410 PRESSURE: 46237000 119.644 48.6612 52.5911 48.6612 -506.896 202.114 52.5911 202.114 -42.5002 GPRESSURE: 46237000 185.734 100.415 -36.8361 74.9338 -285.915 244.839 279.693 63.6477 -226.173 PRESSAVG: 46237000 -32.215 -24.0844 13.4663 -24.0844 2.26571 21.9582 13.4663 21.9582 13.1418 GPRESSAVG: 46237000 -33.2174 -23.2125 13.1335 -24.1884 2.19713 21.0795 13.3578 23.875 12.6534 TIMING: 46237000 CPU: 73117.3, 0.00975958/step Wall: 73117.3, 0.00975958/step, 10.2015 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46237000 1900.7641 10612.2561 6912.3868 88.9388 -81331.3805 528.6201 0.0000 0.0000 24462.9634 -36825.4513 310.8785 -61288.4147 -36657.0755 311.0022 -143.2507 -108.7845 350834.8574 -5.6025 -6.1223 PRESSURE: 46237500 -515.4 -115.333 -108.415 -115.333 111.172 12.9593 -108.415 12.9593 -324.187 GPRESSURE: 46237500 -410.589 -104.428 -58.0949 22.1164 257.782 9.38267 -99.1 -113.088 -480.772 PRESSAVG: 46237500 17.0677 -32.8152 -78.9385 -32.8152 59.293 10.2911 -78.9385 10.2911 -7.57621 GPRESSAVG: 46237500 16.691 -33.9342 -77.8968 -32.6544 58.7447 11.7422 -79.9746 8.14226 -10.1086 TIMING: 46237500 CPU: 73122.2, 0.00973583/step Wall: 73122.2, 0.00973582/step, 10.1753 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46237500 1895.5676 10588.9272 6930.7389 104.0029 -81378.7143 465.9555 0.0000 0.0000 24402.7220 -36990.8003 310.1130 -61393.5222 -36816.7115 310.9098 -242.8053 -211.1928 350046.7377 22.9282 21.7757 LDB: ============= START OF LOAD BALANCING ============== 73126.3 LDB: ============== END OF LOAD BALANCING =============== 73126.3 LDB: =============== DONE WITH MIGRATION ================ 73126.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73126.7 LDB: Largest compute 2515 load 0.044312 is 13.4% of average load 0.329902 LDB: Average compute 0.012467 is 3.8% of average load 0.329902 LDB: TIME 73126.7 LOAD: AVG 0.329902 MAX 0.358602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73126.7 LOAD: AVG 0.329902 MAX 0.358602 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73126.7 LOAD: AVG 0.329902 MAX 0.34839 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73126.7 LDB: =============== DONE WITH MIGRATION ================ 73126.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46238000 -290.632 -60.7773 148.147 -60.7773 -618.065 -167.789 148.147 -167.789 -295.447 GPRESSURE: 46238000 -353.344 -88.8229 56.0726 -26.8245 -615.048 87.1313 -125.921 -159.648 -131.956 PRESSAVG: 46238000 -22.4481 -12.9116 -27.8974 -12.9116 -32.9399 37.7064 -27.8974 37.7064 -12.2336 GPRESSAVG: 46238000 -20.8522 -13.3914 -28.5261 -14.0969 -33.7491 38.3771 -29.108 38.7727 -11.662 TIMING: 46238000 CPU: 73127.1, 0.00971544/step Wall: 73127.1, 0.00971544/step, 10.1526 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46238000 1871.5620 10326.9979 6899.8441 97.4706 -81223.3091 456.5537 0.0000 0.0000 24434.2658 -37136.6151 310.5138 -61570.8808 -36961.7876 310.4732 -401.3814 -366.7826 349287.2734 -22.5406 -22.0878 PRESSURE: 46238500 486.519 250.872 -109.529 250.872 178.504 -90.751 -109.529 -90.751 -22.2189 GPRESSURE: 46238500 550.072 287.917 -216.596 141.665 158.251 2.40054 -9.55182 -19.7181 -14.1338 PRESSAVG: 46238500 23.6029 -32.4286 32.2593 -32.4286 46.3837 -24.8786 32.2593 -24.8786 14.4589 GPRESSAVG: 46238500 22.215 -30.4587 30.3082 -32.6578 47.583 -26.2898 34.3021 -25.2748 13.7811 TIMING: 46238500 CPU: 73131.9, 0.0097225/step Wall: 73131.9, 0.00972251/step, 10.1587 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46238500 1917.4969 10511.4194 6915.5965 89.2791 -81784.1124 783.3018 0.0000 0.0000 24195.1827 -37371.8360 307.4755 -61567.0186 -37202.4186 310.1365 214.2682 231.3966 349125.3780 28.1485 27.8597 PRESSURE: 46239000 -202.334 -86.1909 523.36 -86.1909 496.369 -216.345 523.36 -216.345 57.193 GPRESSURE: 46239000 -1.98858 -39.0977 419.409 -95.9112 358.828 -277.67 449.882 -342.984 7.77037 PRESSAVG: 46239000 26.6105 -2.88989 -11.3836 -2.88989 -56.3987 -23.2891 -11.3836 -23.2891 -19.023 GPRESSAVG: 46239000 27.8095 -3.99182 -10.7491 -1.95541 -56.8782 -22.4913 -9.4711 -24.4592 -18.5789 TIMING: 46239000 CPU: 73136.8, 0.00974839/step Wall: 73136.8, 0.00974839/step, 10.1844 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46239000 1877.6878 10277.3601 6926.8984 91.9036 -81345.3492 448.1805 0.0000 0.0000 24448.7287 -37274.5901 310.6976 -61723.3188 -37095.8077 309.0853 117.0761 121.5366 350502.4805 -16.2704 -15.8825 LDB: ============= START OF LOAD BALANCING ============== 73141.9 LDB: ============== END OF LOAD BALANCING =============== 73141.9 LDB: =============== DONE WITH MIGRATION ================ 73141.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73142.3 LDB: Largest compute 132 load 0.043640 is 13.2% of average load 0.331397 LDB: Average compute 0.012473 is 3.8% of average load 0.331397 LDB: TIME 73142.3 LOAD: AVG 0.331397 MAX 0.362924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73142.3 LOAD: AVG 0.331397 MAX 0.362924 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73142.3 LOAD: AVG 0.331397 MAX 0.350437 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73142.3 LDB: =============== DONE WITH MIGRATION ================ 73142.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46239500 -9.5685 -99.2892 228.296 -99.2892 -159.687 -199.877 228.296 -199.877 -469.708 GPRESSURE: 46239500 1.43343 -66.6958 217.802 -88.0021 8.77464 -251.477 222.7 -209.893 -567.33 PRESSAVG: 46239500 1.71221 -13.5106 56.4919 -13.5106 9.29813 -34.1774 56.4919 -34.1774 -2.35685 GPRESSAVG: 46239500 1.26122 -12.8137 56.3451 -13.9567 7.56557 -34.5571 55.555 -34.0449 -2.13693 TIMING: 46239500 CPU: 73141.7, 0.00979524/step Wall: 73141.7, 0.00979524/step, 10.2319 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46239500 1863.3402 10563.7111 6941.8028 84.1606 -81401.0718 565.2959 0.0000 0.0000 24372.6360 -37010.1251 309.7306 -61382.7611 -36835.7572 310.5067 -212.9878 -185.7072 350062.0111 2.8845 2.2300 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 -15.5058 -210.535 139.218 -210.535 20.5566 268.086 139.218 268.086 -223.317 GPRESSURE: 46240000 -11.6204 -326.443 136.965 2.11546 30.0246 137.262 22.786 337.221 -220.837 PRESSAVG: 46240000 -28.6049 -41.5992 15.0477 -41.5992 65.6906 12.7687 15.0477 12.7687 6.54083 GPRESSAVG: 46240000 -28.7428 -39.6906 13.7374 -41.5077 67.7337 14.4989 15.1204 13.2462 4.6237 TIMING: 46240000 CPU: 73146.6, 0.00979965/step Wall: 73146.6, 0.00979965/step, 10.2352 hours remaining, 3951.738281 MB of memory 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 1974.8747 10499.3920 6882.7805 92.4114 -81626.9403 708.0658 0.0000 0.0000 24519.5391 -36949.8767 311.5975 -61469.4158 -36766.4011 311.0705 -72.7555 -67.4775 347984.9327 14.5422 14.5382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46240000 PRESSURE: 46240500 198.554 251.395 -34.1635 251.395 -19.4237 -150.119 -34.1635 -150.119 92.1258 GPRESSURE: 46240500 195.544 270.772 69.6748 150.713 10.7892 -145.578 -8.57219 -149.54 145.308 PRESSAVG: 46240500 45.4797 -50.2573 64.6159 -50.2573 39.6527 19.8229 64.6159 19.8229 -18.654 GPRESSAVG: 46240500 45.2659 -52.758 64.1927 -50.9071 39.0702 21.5269 65.4819 19.3756 -18.5756 TIMING: 46240500 CPU: 73151.5, 0.00972999/step Wall: 73151.5, 0.00972999/step, 10.1611 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46240500 1974.3563 10386.3473 6876.1459 98.3116 -81308.0774 556.1127 0.0000 0.0000 24424.5688 -36992.2347 310.3906 -61416.8035 -36818.2039 311.2703 90.4188 117.2137 350099.2207 22.1595 21.9202 LDB: ============= START OF LOAD BALANCING ============== 73157.6 LDB: ============== END OF LOAD BALANCING =============== 73157.6 LDB: =============== DONE WITH MIGRATION ================ 73157.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73158 LDB: Largest compute 2601 load 0.042908 is 13.0% of average load 0.329848 LDB: Average compute 0.012408 is 3.8% of average load 0.329848 LDB: TIME 73158 LOAD: AVG 0.329848 MAX 0.352002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73158 LOAD: AVG 0.329848 MAX 0.352002 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73158 LOAD: AVG 0.329848 MAX 0.347994 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73158 LDB: =============== DONE WITH MIGRATION ================ 73158 Info: useSync: 1 useProxySync: 0 PRESSURE: 46241000 -192.425 38.6646 73.2347 38.6646 -282.237 -24.1704 73.2347 -24.1704 -188.263 GPRESSURE: 46241000 -167.942 -12.961 -25.8215 104.672 -233.582 -204.61 87.0038 -212.709 -190.513 PRESSAVG: 46241000 40.2264 -8.52732 -0.878768 -8.52732 -28.6647 -34.8151 -0.878769 -34.8151 -4.52475 GPRESSAVG: 46241000 41.0001 -7.15065 1.4032 -10.266 -28.2648 -34.8989 -2.47938 -34.3025 -3.53098 TIMING: 46241000 CPU: 73156.4, 0.00978282/step Wall: 73156.4, 0.00978282/step, 10.2149 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46241000 1927.8595 10443.9214 6833.6794 94.0924 -81519.1742 723.0645 0.0000 0.0000 24387.9088 -37108.6482 309.9247 -61496.5570 -36931.0010 310.1629 -220.9750 -197.3456 350172.6771 2.3457 3.0681 PRESSURE: 46241500 -384.472 -69.2363 -275.416 -69.2363 -285.208 -43.3129 -275.416 -43.3129 318.825 GPRESSURE: 46241500 -389.32 -134.583 -303.326 -49.9696 -166.401 -7.44776 -285.334 -130.285 214.997 PRESSAVG: 46241500 5.57801 -68.1697 16.7737 -68.1697 29.4813 -21.6869 16.7737 -21.6869 6.86546 GPRESSAVG: 46241500 4.72979 -67.1347 20.9718 -65.2105 29.1658 -20.059 16.0014 -20.5572 8.91444 TIMING: 46241500 CPU: 73161.2, 0.00967934/step Wall: 73161.2, 0.00967934/step, 10.1055 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46241500 1915.9507 10410.2906 6897.4583 81.7192 -81216.8876 483.9817 0.0000 0.0000 24429.3549 -36998.1323 310.4514 -61427.4872 -36817.0176 310.6952 -116.9516 -113.5745 352048.2839 13.9749 14.2700 PRESSURE: 46242000 378.486 194.543 213.437 194.543 -29.2046 183.695 213.437 183.695 -280.594 GPRESSURE: 46242000 372.587 155.537 101.992 27.2138 -57.4167 233.12 319.23 92.5061 -192.874 PRESSAVG: 46242000 -49.1671 -34.9477 28.1802 -34.9477 1.88898 29.0014 28.1802 29.0014 -17.4873 GPRESSAVG: 46242000 -48.0288 -32.4436 24.9313 -35.1167 3.60727 28.9059 27.6573 28.9202 -18.3513 TIMING: 46242000 CPU: 73166.1, 0.00971001/step Wall: 73166.1, 0.00971001/step, 10.1362 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46242000 1903.4928 10544.0852 6877.1647 93.8540 -81415.3354 757.0521 0.0000 0.0000 24414.2072 -36825.4793 310.2589 -61239.6866 -36648.0768 311.3540 22.8958 40.7652 350392.8088 -21.5885 -20.9243 PRESSURE: 46242500 -189.786 138.444 -68.131 138.444 149.574 255.995 -68.131 255.995 110.706 GPRESSURE: 46242500 -137.248 121.749 -309.773 144.488 296.142 313.434 117.744 217.567 -67.0412 PRESSAVG: 46242500 -32.8879 -37.705 11.0404 -37.705 -33.4577 5.65951 11.0404 5.65951 6.65092 GPRESSAVG: 46242500 -33.7104 -38.6536 9.93065 -37.6955 -32.8625 4.5768 10.7808 5.98696 7.03425 TIMING: 46242500 CPU: 73170.9, 0.00972192/step Wall: 73170.9, 0.00972192/step, 10.1473 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46242500 1891.3629 10583.5383 6857.0208 88.1837 -81562.9122 589.1341 0.0000 0.0000 24581.4900 -36972.1825 312.3848 -61553.6725 -36792.5788 311.5808 23.4981 30.6177 349976.3128 -19.8982 -19.8462 LDB: ============= START OF LOAD BALANCING ============== 73173.1 LDB: ============== END OF LOAD BALANCING =============== 73173.1 LDB: =============== DONE WITH MIGRATION ================ 73173.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73173.5 LDB: Largest compute 2612 load 0.042968 is 13.0% of average load 0.330911 LDB: Average compute 0.012454 is 3.8% of average load 0.330911 LDB: TIME 73173.5 LOAD: AVG 0.330911 MAX 0.354678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73173.5 LOAD: AVG 0.330911 MAX 0.354678 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73173.5 LOAD: AVG 0.330911 MAX 0.349875 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73173.5 LDB: =============== DONE WITH MIGRATION ================ 73173.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46243000 41.0332 -85.3023 109.526 -85.3023 388.2 -167.438 109.526 -167.438 25.2193 GPRESSURE: 46243000 -17.3997 -68.9201 31.034 -99.3661 499.08 -250.801 106.254 -202.513 95.8515 PRESSAVG: 46243000 -34.0496 66.5554 25.9158 66.5554 43.0813 -33.6351 25.9158 -33.6351 5.85023 GPRESSAVG: 46243000 -35.3583 63.2718 24.2956 67.2333 43.3198 -33.2644 26.4183 -32.4527 5.76804 TIMING: 46243000 CPU: 73175.8, 0.00981275/step Wall: 73175.8, 0.00981275/step, 10.2407 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46243000 1906.6597 10423.4265 6939.2816 78.5278 -81664.0325 944.6135 0.0000 0.0000 24368.9721 -37002.5513 309.6841 -61371.5234 -36822.6330 310.8647 151.4841 192.5106 350383.0202 4.9606 4.5765 PRESSURE: 46243500 -645.456 -0.57279 143.926 -0.57279 350.021 322.694 143.926 322.694 111.418 GPRESSURE: 46243500 -451.5 46.9182 242.329 56.6864 353.075 310.891 143.345 248.099 15.8892 PRESSAVG: 46243500 4.89868 -6.89727 -46.9088 -6.89727 45.8934 -39.9654 -46.9088 -39.9654 21.568 GPRESSAVG: 46243500 5.8997 -7.27589 -46.858 -5.64163 45.4471 -40.4523 -45.5178 -40.2711 22.7942 TIMING: 46243500 CPU: 73180.7, 0.00972237/step Wall: 73180.7, 0.00972237/step, 10.145 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46243500 1887.2221 10485.0707 6888.9299 90.0794 -81689.9634 854.1826 0.0000 0.0000 24333.9053 -37150.5733 309.2384 -61484.4786 -36977.2798 310.4304 -61.3390 -27.5118 350979.1685 24.1200 24.7137 PRESSURE: 46244000 -143.984 -90.461 -50.9246 -90.461 797.856 241.919 -50.9246 241.919 364.371 GPRESSURE: 46244000 -102.842 97.0329 -108.712 -130.035 869.387 140.62 -103.997 290.748 400.147 PRESSAVG: 46244000 -28.3245 10.4351 13.6226 10.4351 7.47042 -4.11206 13.6226 -4.11206 -3.66565 GPRESSAVG: 46244000 -29.629 11.2126 13.8341 9.97768 7.56869 -4.32129 11.2197 -3.94854 -4.38756 TIMING: 46244000 CPU: 73185.5, 0.00971571/step Wall: 73185.5, 0.00971571/step, 10.1367 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46244000 1930.3356 10523.0868 6898.0805 98.9177 -81677.8449 713.8307 0.0000 0.0000 24366.8470 -37146.7466 309.6571 -61513.5935 -36971.6923 309.8779 339.4147 388.8975 349784.9227 -8.1733 -8.8160 LDB: ============= START OF LOAD BALANCING ============== 73188.7 LDB: ============== END OF LOAD BALANCING =============== 73188.7 LDB: =============== DONE WITH MIGRATION ================ 73188.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73189.1 LDB: Largest compute 139 load 0.042803 is 13.0% of average load 0.329515 LDB: Average compute 0.012458 is 3.8% of average load 0.329515 LDB: TIME 73189.1 LOAD: AVG 0.329515 MAX 0.355802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73189.1 LOAD: AVG 0.329515 MAX 0.355802 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73189.1 LOAD: AVG 0.329515 MAX 0.347939 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73189.1 LDB: =============== DONE WITH MIGRATION ================ 73189.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46244500 -267.51 143.44 310.433 143.44 14.0241 -184.018 310.433 -184.018 132.669 GPRESSURE: 46244500 -105.153 171.651 186.279 175.327 -43.7294 -320.389 308.566 -145.302 186.511 PRESSAVG: 46244500 -49.6504 -9.93758 0.844173 -9.93758 37.8492 61.443 0.844173 61.443 3.29008 GPRESSAVG: 46244500 -47.7179 -7.95164 3.32122 -9.32692 37.5558 63.6396 0.891952 62.3214 2.4823 TIMING: 46244500 CPU: 73190.4, 0.00980122/step Wall: 73190.4, 0.00980122/step, 10.2246 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46244500 1894.4034 10442.0672 6898.1382 100.8357 -81370.8571 604.3021 0.0000 0.0000 24519.0821 -36912.0283 311.5917 -61431.1104 -36737.3465 311.1280 -40.2723 12.5426 350577.7681 -2.8370 -2.5599 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 271.747 -56.1655 -88.8336 -56.1655 -296.779 47.4908 -88.8336 47.4908 -261.908 GPRESSURE: 46245000 160.907 -77.9349 -128.826 33.8317 -102.224 67.4468 116.117 54.4416 -310.993 PRESSAVG: 46245000 -9.33392 -52.8433 -16.8067 -52.8433 31.4092 -35.5559 -16.8067 -35.5559 19.7004 GPRESSAVG: 46245000 -8.59555 -53.219 -15.1116 -53.8711 32.4984 -36.5753 -15.4106 -36.1905 20.165 TIMING: 46245000 CPU: 73195.3, 0.00974733/step Wall: 73195.3, 0.00974733/step, 10.167 hours remaining, 3951.738281 MB of memory 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 1909.6505 10336.1755 6851.3871 104.0936 -81087.5822 519.6098 0.0000 0.0000 24590.7347 -36775.9311 312.5023 -61366.6657 -36587.3425 311.1839 -95.6466 -84.1034 351635.7452 13.9252 14.6893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46245000 PRESSURE: 46245500 -220.118 158.971 19.4077 158.971 135.802 286.977 19.4077 286.977 456.623 GPRESSURE: 46245500 -283.079 80.6574 3.70392 89.0983 199.889 140.267 -114.325 389.996 516.929 PRESSAVG: 46245500 -56.0609 -26.2992 -21.2991 -26.2992 87.6719 30.0298 -21.2991 30.0298 18.4447 GPRESSAVG: 46245500 -55.6391 -25.8826 -21.3978 -28.1649 87.676 32.1663 -21.8129 27.1014 18.9208 TIMING: 46245500 CPU: 73200.2, 0.00973268/step Wall: 73200.2, 0.00973268/step, 10.1504 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46245500 1926.2863 10475.6561 6893.6383 91.7543 -81427.6381 778.7048 0.0000 0.0000 24573.2660 -36688.3322 312.2803 -61261.5982 -36519.0888 312.2938 124.1026 144.5796 348546.3093 16.6852 16.9859 LDB: ============= START OF LOAD BALANCING ============== 73204.3 LDB: ============== END OF LOAD BALANCING =============== 73204.3 LDB: =============== DONE WITH MIGRATION ================ 73204.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73204.7 LDB: Largest compute 1640 load 0.042358 is 12.8% of average load 0.331144 LDB: Average compute 0.012437 is 3.8% of average load 0.331144 LDB: TIME 73204.7 LOAD: AVG 0.331144 MAX 0.366217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73204.7 LOAD: AVG 0.331144 MAX 0.366217 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73204.7 LOAD: AVG 0.331144 MAX 0.350233 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73204.7 LDB: =============== DONE WITH MIGRATION ================ 73204.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46246000 -730.41 61.3918 -323.652 61.3918 -26.1786 162.636 -323.652 162.636 -261.33 GPRESSURE: 46246000 -707.472 -57.8108 -299.291 2.70574 87.9884 301.114 -256.525 -54.5877 -291.736 PRESSAVG: 46246000 -49.2486 -14.9057 -1.26646 -14.9057 66.2032 -36.9217 -1.26646 -36.9217 23.6411 GPRESSAVG: 46246000 -49.3887 -14.4848 -2.52492 -13.0959 65.525 -37.3787 0.41763 -37.5661 24.6552 TIMING: 46246000 CPU: 73205, 0.00969823/step Wall: 73205, 0.00969823/step, 10.1131 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46246000 1929.7599 10433.1569 6911.7655 93.2966 -81202.1657 439.3506 0.0000 0.0000 24427.5931 -36967.2430 310.4290 -61394.8362 -36780.5207 311.5853 -339.3062 -303.7399 351220.9864 13.5319 13.5971 PRESSURE: 46246500 180.514 -1.92491 163.055 -1.92491 535.776 137.586 163.055 137.586 -137.979 GPRESSURE: 46246500 228.633 -54.0663 311.152 -116.83 407.952 181.458 12.9224 111.228 -16.5509 PRESSAVG: 46246500 -38.3222 -0.88712 2.63201 -0.88712 80.5958 22.6094 2.63201 22.6094 -8.60982 GPRESSAVG: 46246500 -38.3315 -4.57095 2.70393 0.33043 81.3251 21.6198 1.64074 24.4251 -9.38386 TIMING: 46246500 CPU: 73209.9, 0.00966893/step Wall: 73209.9, 0.00966893/step, 10.0812 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46246500 1885.6660 10526.8647 6926.0507 89.6326 -81492.5772 820.1715 0.0000 0.0000 24496.5600 -36747.6317 311.3055 -61244.1917 -36582.6760 310.8117 192.7706 206.6780 350741.6520 11.2213 11.2033 PRESSURE: 46247000 537.278 234.63 -189.487 234.63 -97.4971 -348.798 -189.487 -348.798 84.6355 GPRESSURE: 46247000 444.049 249.121 -5.37064 122.431 59.5894 -386.851 -264.608 -371.123 102.756 PRESSAVG: 46247000 -53.0468 6.22101 55.1236 6.22101 75.6966 26.6344 55.1236 26.6344 9.70897 GPRESSAVG: 46247000 -53.6147 7.66577 56.0849 3.65586 74.9878 27.3623 55.7075 27.4445 9.15282 TIMING: 46247000 CPU: 73214.7, 0.00970297/step Wall: 73214.7, 0.00970297/step, 10.1153 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46247000 1914.8665 10430.1118 6843.6894 84.5515 -81361.9880 711.1429 0.0000 0.0000 24338.5914 -37039.0345 309.2980 -61377.6260 -36861.9391 311.6664 174.8054 202.1315 351322.3649 10.7863 10.1753 LDB: ============= START OF LOAD BALANCING ============== 73219.8 LDB: ============== END OF LOAD BALANCING =============== 73219.8 LDB: =============== DONE WITH MIGRATION ================ 73219.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73220.2 LDB: Largest compute 2612 load 0.042125 is 12.8% of average load 0.328325 LDB: Average compute 0.012421 is 3.8% of average load 0.328325 LDB: TIME 73220.2 LOAD: AVG 0.328325 MAX 0.360628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73220.2 LOAD: AVG 0.328325 MAX 0.360628 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73220.2 LOAD: AVG 0.328325 MAX 0.347386 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73220.2 LDB: =============== DONE WITH MIGRATION ================ 73220.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46247500 -64.8436 205.107 43.9375 205.107 101.736 221.688 43.9375 221.688 -116.089 GPRESSURE: 46247500 -66.7176 200.971 -6.76868 114.459 84.4257 213.83 -15.9062 239.738 31.0223 PRESSAVG: 46247500 -29.433 31.8584 -24.4941 31.8584 1.58678 15.9994 -24.4941 15.9994 6.31718 GPRESSAVG: 46247500 -29.5238 32.0559 -23.2181 32.1574 3.00492 16.3364 -22.3717 15.9472 5.8773 TIMING: 46247500 CPU: 73219.6, 0.00975017/step Wall: 73219.6, 0.00975017/step, 10.1632 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46247500 1889.1400 10414.4451 6868.8968 83.5818 -81182.4732 503.5316 0.0000 0.0000 24351.2584 -37071.6195 309.4590 -61422.8779 -36901.2041 310.5225 -26.3988 16.2435 351488.3395 -7.1763 -6.8805 PRESSURE: 46248000 -44.1453 -122.677 50.5568 -122.677 105.137 -93.9304 50.5568 -93.9304 -201.778 GPRESSURE: 46248000 -121.415 -100.888 90.7941 -110.779 267.197 -167.555 -76.4961 191.896 -265.541 PRESSAVG: 46248000 10.3878 -40.2988 -9.15415 -40.2988 5.6471 108.568 -9.15415 108.568 -8.76007 GPRESSAVG: 46248000 10.9064 -40.5467 -9.00195 -41.9042 6.09728 108.783 -8.94845 109.626 -7.69173 TIMING: 46248000 CPU: 73224.4, 0.00965807/step Wall: 73224.4, 0.00965807/step, 10.0659 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46248000 1902.7452 10317.7682 6854.0566 81.4823 -81455.9361 554.5889 0.0000 0.0000 24225.3164 -37519.9786 307.8585 -61745.2950 -37345.9842 309.0873 -46.9285 -39.9195 350424.4467 2.4250 3.1040 PRESSURE: 46248500 -75.3551 -201.42 -50.4078 -201.42 14.8101 -98.94 -50.4078 -98.94 427.056 GPRESSURE: 46248500 -51.3521 -212.225 -160.728 -167.77 140.504 -74.8047 -15.5658 -74.5135 317.083 PRESSAVG: 46248500 -79.8533 39.4774 4.76697 39.4774 73.2515 58.7543 4.76697 58.7543 -4.64894 GPRESSAVG: 46248500 -80.2593 39.0864 3.97213 40.1179 74.533 59.37 1.35274 57.7458 -5.1204 TIMING: 46248500 CPU: 73229.2, 0.00964865/step Wall: 73229.2, 0.00964865/step, 10.0547 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46248500 1857.1357 10403.8662 6850.8301 81.9492 -81874.3804 847.9575 0.0000 0.0000 24248.6422 -37583.9996 308.1549 -61832.6418 -37409.9237 308.2975 122.1702 135.4116 349349.4944 -3.7502 -3.6156 LDB: ============= START OF LOAD BALANCING ============== 73235.3 LDB: ============== END OF LOAD BALANCING =============== 73235.3 LDB: =============== DONE WITH MIGRATION ================ 73235.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73235.7 LDB: Largest compute 132 load 0.043471 is 13.2% of average load 0.330094 LDB: Average compute 0.012448 is 3.8% of average load 0.330094 LDB: TIME 73235.7 LOAD: AVG 0.330094 MAX 0.365001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73235.7 LOAD: AVG 0.330094 MAX 0.365001 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73235.7 LOAD: AVG 0.330094 MAX 0.349329 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73235.7 LDB: =============== DONE WITH MIGRATION ================ 73235.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46249000 40.8304 160.266 -256.14 160.266 -586.379 27.1446 -256.14 27.1446 -214.719 GPRESSURE: 46249000 -75.6617 152.419 -244.19 -51.298 -467.902 28.2881 -305.991 -103.743 -209.941 PRESSAVG: 46249000 -73.9614 -18.3413 -3.36235 -18.3413 61.2463 37.0876 -3.36235 37.0876 -4.148 GPRESSAVG: 46249000 -72.1904 -17.1714 -1.47574 -19.3208 59.4323 36.3005 -5.37556 36.343 -4.54957 TIMING: 46249000 CPU: 73234.1, 0.00974265/step Wall: 73234.1, 0.00974265/step, 10.1513 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46249000 1945.7812 10503.2926 6898.1211 86.3138 -81677.4427 755.5316 0.0000 0.0000 24287.3889 -37201.0137 308.6473 -61488.4025 -37039.1496 309.0469 -253.4227 -251.1684 349257.9873 -5.6210 -5.7692 PRESSURE: 46249500 660.12 173.771 285.701 173.771 111.402 -503.22 285.701 -503.22 -555.664 GPRESSURE: 46249500 753.578 336.453 198.968 166.341 30.4349 -295.394 352.453 -302.607 -512.095 PRESSAVG: 46249500 51.9161 26.6463 25.4074 26.6463 -16.3102 74.2529 25.4074 74.2529 -25.5848 GPRESSAVG: 46249500 52.1855 27.1852 23.371 28.5653 -14.2485 74.9085 28.338 73.9974 -26.5524 TIMING: 46249500 CPU: 73239, 0.00967009/step Wall: 73239, 0.00967009/step, 10.0743 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46249500 1920.9953 10431.6965 6858.1870 104.0833 -81552.3506 788.1080 0.0000 0.0000 24553.2626 -36896.0180 312.0261 -61449.2806 -36716.3507 310.5187 71.9525 90.6391 349670.9741 3.3404 3.7948 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 -124.627 -63.5306 90.5656 -63.5306 -2.34673 383.141 90.5656 383.141 376.673 GPRESSURE: 46250000 13.8993 -55.1357 142.544 95.2853 90.6992 250.548 -53.5254 232.272 253.1 PRESSAVG: 46250000 5.62521 7.42834 65.7952 7.42834 50.344 45.1485 65.7952 45.1485 -0.395459 GPRESSAVG: 46250000 8.25625 9.90409 66.1551 6.67735 49.6612 43.4627 66.0738 46.4678 -0.877339 TIMING: 46250000 CPU: 73243.8, 0.00969363/step Wall: 73243.8, 0.00969363/step, 10.0975 hours remaining, 3951.738281 MB of memory 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 1901.5038 10564.7413 6858.9574 96.2649 -81801.3617 753.9077 0.0000 0.0000 24503.9857 -37122.0008 311.3998 -61625.9865 -36942.3179 310.2463 83.2329 119.2329 350177.9644 18.5246 19.0134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46250000 PRESSURE: 46250500 -444.487 111.611 165.482 111.611 -112.504 22.6207 165.482 22.6207 -623.201 GPRESSURE: 46250500 -373.682 182.39 74.4481 210.736 16.27 32.2488 176.335 -90.2287 -774.251 PRESSAVG: 46250500 -34.5484 14.4736 10.9347 14.4736 46.6074 -1.81536 10.9347 -1.81536 37.2032 GPRESSAVG: 46250500 -32.6681 14.0841 12.3824 14.1582 46.8837 -3.14548 11.786 -3.16646 38.0243 TIMING: 46250500 CPU: 73248.6, 0.00968958/step Wall: 73248.6, 0.00968958/step, 10.092 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46250500 1885.6622 10526.8706 6874.8599 102.4255 -81252.4039 434.9832 0.0000 0.0000 24342.4948 -37085.1077 309.3476 -61427.6025 -36911.9398 310.5309 -393.3974 -377.2210 350361.4766 16.4207 17.4133 LDB: ============= START OF LOAD BALANCING ============== 73250.8 LDB: ============== END OF LOAD BALANCING =============== 73250.8 LDB: =============== DONE WITH MIGRATION ================ 73250.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73251.2 LDB: Largest compute 2632 load 0.043667 is 13.2% of average load 0.329792 LDB: Average compute 0.012451 is 3.8% of average load 0.329792 LDB: TIME 73251.2 LOAD: AVG 0.329792 MAX 0.350695 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73251.2 LOAD: AVG 0.329792 MAX 0.350695 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73251.2 LOAD: AVG 0.329792 MAX 0.349266 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73251.2 LDB: =============== DONE WITH MIGRATION ================ 73251.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46251000 36.1309 -32.2529 -114.237 -32.2529 208.07 -198.724 -114.237 -198.724 15.7095 GPRESSURE: 46251000 151.424 -162.586 -36.0672 50.3402 211.121 -105.229 -10.6704 -318.775 18.9996 PRESSAVG: 46251000 -21.5913 16.8328 -20.448 16.8328 -15.8094 41.8265 -20.448 41.8265 -0.922868 GPRESSAVG: 46251000 -22.8246 19.6731 -21.5219 16.2854 -14.1834 40.674 -20.4817 42.8791 -0.574015 TIMING: 46251000 CPU: 73253.5, 0.00968585/step Wall: 73253.5, 0.00968585/step, 10.0867 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46251000 1941.8222 10401.7928 6859.4172 88.8714 -81254.9880 670.5474 0.0000 0.0000 24380.3369 -36912.2001 309.8285 -61292.5370 -36735.3102 311.0143 86.6368 127.1816 351273.7583 -12.7745 -12.5273 PRESSURE: 46251500 -397.14 122.684 154.663 122.684 200.749 186.021 154.663 186.021 46.5588 GPRESSURE: 46251500 -345.743 -242.093 214.292 -74.8916 212.388 198.839 33.9974 225.646 46.8062 PRESSAVG: 46251500 -33.5213 8.86812 4.29836 8.86812 7.09185 32.7151 4.29836 32.7151 5.4557 GPRESSAVG: 46251500 -32.9081 7.29364 3.05345 6.76824 8.34288 31.5464 2.98454 32.5975 5.78749 TIMING: 46251500 CPU: 73258.3, 0.00966409/step Wall: 73258.3, 0.00966409/step, 10.0627 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46251500 1948.4676 10464.5796 6842.3562 93.1186 -81181.4983 619.2803 0.0000 0.0000 24428.4136 -36785.2824 310.4395 -61213.6960 -36595.9327 311.0455 -49.9442 -28.8497 352522.2905 -6.9912 -6.2592 PRESSURE: 46252000 -520.925 -16.3231 -100.393 -16.3231 -1178.29 268.208 -100.393 268.208 239.72 GPRESSURE: 46252000 -543.708 -89.0501 -7.54736 5.11819 -1107.15 200.136 -153.287 307.026 195.113 PRESSAVG: 46252000 -108.856 32.7023 -44.0847 32.7023 43.9558 35.7541 -44.0847 35.7541 -25.1406 GPRESSAVG: 46252000 -109.055 30.9218 -44.1617 33.0644 44.2041 35.3406 -42.701 37.7433 -24.6386 TIMING: 46252000 CPU: 73263.1, 0.00964436/step Wall: 73263.1, 0.00964436/step, 10.0408 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46252000 1916.0118 10481.3396 6827.0508 81.5586 -81191.5373 591.8306 0.0000 0.0000 24499.6667 -36794.0791 311.3450 -61293.7459 -36614.6663 311.4314 -486.4998 -485.2491 353056.9357 -30.0136 -29.8297 LDB: ============= START OF LOAD BALANCING ============== 73266.3 LDB: ============== END OF LOAD BALANCING =============== 73266.3 LDB: =============== DONE WITH MIGRATION ================ 73266.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73266.7 LDB: Largest compute 2504 load 0.042224 is 12.8% of average load 0.329111 LDB: Average compute 0.012403 is 3.8% of average load 0.329111 LDB: TIME 73266.7 LOAD: AVG 0.329111 MAX 0.352897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73266.7 LOAD: AVG 0.329111 MAX 0.352897 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73266.7 LOAD: AVG 0.329111 MAX 0.348491 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73266.7 LDB: =============== DONE WITH MIGRATION ================ 73266.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46252500 333.907 26.5035 162.706 26.5035 420.523 -191.169 162.706 -191.169 582.615 GPRESSURE: 46252500 451.733 71.4088 103.831 -90.3365 329.951 -186.754 90.1558 -109.87 585.566 PRESSAVG: 46252500 -9.22039 83.4345 -14.6275 83.4345 -5.11284 -56.8046 -14.6275 -56.8046 19.7581 GPRESSAVG: 46252500 -8.46395 83.8295 -12.3909 82.9354 -3.19888 -55.7499 -15.0833 -57.5866 20.1683 TIMING: 46252500 CPU: 73268, 0.00964746/step Wall: 73268, 0.00964746/step, 10.0427 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46252500 1897.4391 10429.6302 6816.4666 91.5410 -81266.9731 772.0140 0.0000 0.0000 24435.0055 -36824.8767 310.5232 -61259.8822 -36648.8573 310.9820 445.6816 455.7501 351541.3821 1.8083 2.8352 PRESSURE: 46253000 30.138 36.094 240.856 36.094 135.518 365.444 240.856 365.444 184.794 GPRESSURE: 46253000 162.858 83.6956 264.81 -29.3334 109.25 314.213 248.611 232.942 153.506 PRESSAVG: 46253000 -18.9635 12.2915 71.2976 12.2915 9.75154 -13.2517 71.2976 -13.2517 19.8349 GPRESSAVG: 46253000 -19.4287 14.8157 72.6791 10.7136 8.6227 -13.7963 70.9189 -14.5806 19.9825 TIMING: 46253000 CPU: 73272.8, 0.00967596/step Wall: 73272.8, 0.00967596/step, 10.0711 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46253000 1910.4691 10492.7359 6868.0326 94.8033 -81547.0817 709.1831 0.0000 0.0000 24590.0577 -36881.7999 312.4937 -61471.8577 -36700.8863 311.7223 116.8167 141.8714 350638.1165 3.5410 3.0588 PRESSURE: 46253500 -165.451 -405.827 -101.629 -405.827 -519.329 179.178 -101.629 179.178 415.547 GPRESSURE: 46253500 -166.883 -203.517 -150.591 -265.221 -401.974 168.643 -149.218 189.966 326.009 PRESSAVG: 46253500 7.21457 -12.1803 82.5319 -12.1803 -28.7813 8.64776 82.5319 8.64776 -7.02443 GPRESSAVG: 46253500 6.26268 -11.8119 82.6889 -9.97136 -26.3157 6.604 81.9709 9.26762 -5.08599 TIMING: 46253500 CPU: 73277.6, 0.00961319/step Wall: 73277.6, 0.00961319/step, 10.0044 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46253500 1868.8312 10411.4592 6869.6123 79.7691 -81420.7565 662.7169 0.0000 0.0000 24380.8857 -37147.4820 309.8355 -61528.3677 -36958.2236 310.1369 -89.7445 -80.9492 350993.2308 -9.5304 -8.3797 LDB: ============= START OF LOAD BALANCING ============== 73281.7 LDB: ============== END OF LOAD BALANCING =============== 73281.7 LDB: =============== DONE WITH MIGRATION ================ 73281.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73282.1 LDB: Largest compute 2504 load 0.042968 is 13.1% of average load 0.328828 LDB: Average compute 0.012402 is 3.8% of average load 0.328828 LDB: TIME 73282.1 LOAD: AVG 0.328828 MAX 0.350988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73282.1 LOAD: AVG 0.328828 MAX 0.350988 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73282.1 LOAD: AVG 0.328828 MAX 0.347263 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73282.1 LDB: =============== DONE WITH MIGRATION ================ 73282.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46254000 303.302 425.471 195.636 425.471 665.648 210.222 195.636 210.222 180.304 GPRESSURE: 46254000 397.627 417.358 253.256 404.225 698.544 188.366 270.113 297.267 111.678 PRESSAVG: 46254000 -40.0071 7.64732 7.78992 7.64732 51.2522 -37.2599 7.78992 -37.2599 6.32981 GPRESSAVG: 46254000 -40.7943 5.7915 7.50996 9.65337 50.3194 -36.7809 8.04875 -38.1067 6.51018 TIMING: 46254000 CPU: 73282.4, 0.00964526/step Wall: 73282.4, 0.00964526/step, 10.0364 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46254000 1897.1026 10479.9056 6834.6448 75.3026 -81438.0369 844.0029 0.0000 0.0000 24192.1304 -37114.9481 307.4367 -61307.0784 -36946.8394 308.9224 383.0846 402.6163 351195.7570 5.8583 5.3451 PRESSURE: 46254500 -224.63 -226.401 79.3529 -226.401 70.6261 144.628 79.3529 144.628 -60.5228 GPRESSURE: 46254500 -200.759 -88.4622 -42.5308 -159.344 80.5113 32.7484 -139.102 257.015 -24.4187 PRESSAVG: 46254500 -56.5323 -34.5847 -11.172 -34.5847 83.445 5.9322 -11.172 5.9322 7.44625 GPRESSAVG: 46254500 -57.2009 -33.0861 -11.6605 -34.8994 82.198 5.09508 -11.808 5.90557 8.00355 TIMING: 46254500 CPU: 73287.3, 0.00966115/step Wall: 73287.3, 0.00966115/step, 10.0516 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46254500 1927.6643 10292.2172 6938.1177 84.4692 -81510.2596 731.1304 0.0000 0.0000 24327.2251 -37209.4357 309.1535 -61536.6608 -37045.9764 308.4825 -71.5089 -48.2223 351753.0584 11.4530 11.0002 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 290.662 76.8653 -476.825 76.8653 462.216 -379.847 -476.825 -379.847 -211.802 GPRESSURE: 46255000 342.571 132.106 -551.735 45.7098 402.727 -163.985 -526.419 -331.355 -145.295 PRESSAVG: 46255000 -14.9418 -3.54439 -2.43868 -3.54439 24.2264 -40.0913 -2.43868 -40.0913 12.2051 GPRESSAVG: 46255000 -15.5994 -4.80596 -1.65715 -4.05381 22.9073 -39.9118 -1.75366 -41.7921 14.5701 TIMING: 46255000 CPU: 73292.1, 0.00973178/step Wall: 73292.1, 0.00973178/step, 10.1238 hours remaining, 3951.738281 MB of memory 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 1896.5703 10483.4150 6848.3617 82.6383 -81655.3993 728.7043 0.0000 0.0000 24211.0117 -37404.6979 307.6767 -61615.7096 -37226.4171 308.5287 180.3588 200.0010 349731.3123 7.1632 7.2927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46255000 LDB: ============= START OF LOAD BALANCING ============== 73297.2 LDB: ============== END OF LOAD BALANCING =============== 73297.2 LDB: =============== DONE WITH MIGRATION ================ 73297.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73297.6 LDB: Largest compute 98 load 0.045229 is 13.7% of average load 0.329824 LDB: Average compute 0.012428 is 3.8% of average load 0.329824 LDB: TIME 73297.6 LOAD: AVG 0.329824 MAX 0.357723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73297.6 LOAD: AVG 0.329824 MAX 0.357723 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73297.6 LOAD: AVG 0.329824 MAX 0.348121 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73297.6 LDB: =============== DONE WITH MIGRATION ================ 73297.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46255500 -548.627 334.706 -118.069 334.706 -278.865 -155.633 -118.069 -155.633 323.4 GPRESSURE: 46255500 -518.825 355.19 -59.117 186.678 -205.824 -67.4311 -115.44 -228.65 222.101 PRESSAVG: 46255500 -49.2576 8.31073 71.3975 8.31073 5.72189 -9.03977 71.3975 -9.03977 13.0159 GPRESSAVG: 46255500 -50.2775 9.77004 72.7303 6.72957 6.49203 -9.22826 69.3062 -5.32515 12.2027 TIMING: 46255500 CPU: 73297, 0.00976422/step Wall: 73297, 0.00976422/step, 10.1561 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46255500 1954.3024 10421.9723 6865.9314 96.0112 -81219.1172 507.1977 0.0000 0.0000 24328.3382 -37045.3641 309.1677 -61373.7022 -36875.2540 309.5276 -168.0306 -167.5160 351915.7000 -10.1733 -10.5276 PRESSURE: 46256000 -135.925 -304.091 60.7406 -304.091 -51.1819 34.1774 60.7406 34.1774 -221.591 GPRESSURE: 46256000 -120.994 -201.012 113.367 -204.454 18.4004 86.41 -130.612 -146.126 -230.735 PRESSAVG: 46256000 -56.0567 -2.3549 61.2809 -2.3549 -4.5546 -8.48936 61.2809 -8.48936 8.74293 GPRESSAVG: 46256000 -54.813 -3.62959 60.6627 -1.31287 -4.27557 -6.66105 62.2333 -9.98461 9.20313 TIMING: 46256000 CPU: 73301.8, 0.00966887/step Wall: 73301.8, 0.00966887/step, 10.0556 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46256000 1941.2961 10354.2070 6868.3402 89.6182 -81294.8683 662.7697 0.0000 0.0000 24458.9589 -36919.6781 310.8276 -61378.6371 -36737.1614 310.1900 -136.2326 -111.1096 352143.6288 -17.2895 -16.6285 PRESSURE: 46256500 15.9461 -243.812 168.851 -243.812 52.5659 102.537 168.851 102.537 -11.2172 GPRESSURE: 46256500 65.4366 -257.983 168.201 -144.719 6.73821 103.554 190.524 143.851 80.4452 PRESSAVG: 46256500 -67.4996 25.5218 -5.85827 25.5218 78.0889 -45.2229 -5.85827 -45.2229 -9.00902 GPRESSAVG: 46256500 -67.6255 25.6461 -7.25229 25.4879 79.2506 -43.6783 -4.92766 -44.3051 -7.1958 TIMING: 46256500 CPU: 73306.7, 0.00969006/step Wall: 73306.7, 0.00969006/step, 10.0763 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46256500 1849.3240 10440.7609 6855.7556 99.7144 -80895.5506 232.2185 0.0000 0.0000 24523.0690 -36894.7082 311.6424 -61417.7771 -36706.3311 310.0731 19.0983 50.8733 350764.3118 0.5268 1.4764 LDB: ============= START OF LOAD BALANCING ============== 73312.8 LDB: ============== END OF LOAD BALANCING =============== 73312.8 LDB: =============== DONE WITH MIGRATION ================ 73312.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73313.2 LDB: Largest compute 78 load 0.044481 is 13.5% of average load 0.329436 LDB: Average compute 0.012415 is 3.8% of average load 0.329436 LDB: TIME 73313.2 LOAD: AVG 0.329436 MAX 0.361453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73313.2 LOAD: AVG 0.329436 MAX 0.361453 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73313.2 LOAD: AVG 0.329436 MAX 0.348311 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73313.2 LDB: =============== DONE WITH MIGRATION ================ 73313.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46257000 408.161 42.3627 -92.023 42.3627 -53.5369 -136.383 -92.023 -136.383 426.268 GPRESSURE: 46257000 401.17 -78.9382 -152.964 81.352 -30.9359 -77.7135 -96.8278 13.1309 513.294 PRESSAVG: 46257000 -78.9458 42.2447 38.4904 42.2447 86.0394 -24.906 38.4904 -24.906 -24.3592 GPRESSAVG: 46257000 -77.2351 44.4199 38.8792 40.8928 84.5004 -24.4736 38.9528 -24.5126 -24.4011 TIMING: 46257000 CPU: 73311.6, 0.00974259/step Wall: 73311.6, 0.00974259/step, 10.1296 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46257000 1881.0631 10367.2334 6875.1207 88.3764 -81581.9559 680.1469 0.0000 0.0000 24708.9734 -36981.0420 314.0048 -61690.0153 -36793.7761 310.6975 260.2973 294.5092 349962.9639 -5.7552 -5.7119 PRESSURE: 46257500 -787.149 -224.75 -105.433 -224.75 -173.888 339.56 -105.433 339.56 75.1328 GPRESSURE: 46257500 -702.117 -373.668 -106.573 -209.24 -160.899 290.93 -240.802 483.023 -43.5777 PRESSAVG: 46257500 -64.6952 9.15916 -9.95562 9.15916 39.4846 25.7053 -9.95562 25.7053 8.5941 GPRESSAVG: 46257500 -65.3221 8.10791 -9.96137 8.69768 40.0969 23.6477 -9.87952 25.1101 7.98894 TIMING: 46257500 CPU: 73316.4, 0.00964259/step Wall: 73316.4, 0.00964259/step, 10.0243 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46257500 1905.0908 10512.2320 6916.2654 88.6642 -80854.7987 333.4411 0.0000 0.0000 24281.6508 -36817.4544 308.5744 -61099.1052 -36641.6711 311.1154 -295.3014 -302.1981 350100.8287 -5.5389 -5.7454 PRESSURE: 46258000 -390.848 421.912 -36.0856 421.912 -197.092 119.2 -36.0856 119.2 -281.836 GPRESSURE: 46258000 -375.905 107.465 57.102 552.617 -173.569 263.494 59.717 81.1368 -321.405 PRESSAVG: 46258000 -30.3275 -14.7223 28.7202 -14.7223 27.8653 59.7017 28.7202 59.7017 -9.89354 GPRESSAVG: 46258000 -31.4035 -14.6814 27.748 -16.0114 28.4371 59.7174 28.7251 60.0017 -9.64017 TIMING: 46258000 CPU: 73321.2, 0.00963741/step Wall: 73321.2, 0.00963741/step, 10.0176 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46258000 1922.9259 10537.4598 6893.2242 86.9373 -81264.4247 487.1481 0.0000 0.0000 24391.2536 -36945.4759 309.9672 -61336.7295 -36773.5825 311.2123 -289.9252 -290.2927 350744.3616 -4.1186 -4.2022 PRESSURE: 46258500 707.689 60.2377 -395.426 60.2377 -223.423 295.33 -395.426 295.33 -814.058 GPRESSURE: 46258500 583.694 288.281 -338.146 -97.5148 -184.648 334.838 -230.409 308.944 -632.51 PRESSAVG: 46258500 -12.8067 -0.441173 -51.7912 -0.441173 50.7344 47.0893 -51.7912 47.0893 2.44526 GPRESSAVG: 46258500 -14.8916 -0.934399 -51.2371 0.390184 48.9867 47.4906 -50.2952 48.4033 3.95319 TIMING: 46258500 CPU: 73326, 0.00959991/step Wall: 73326, 0.00959991/step, 9.97724 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46258500 1951.3541 10500.2712 6907.7022 91.2506 -81432.9841 519.9539 0.0000 0.0000 24352.7273 -37109.7249 309.4776 -61462.4522 -36941.5169 310.2427 -109.9307 -77.8211 349322.7775 13.4577 12.6828 LDB: ============= START OF LOAD BALANCING ============== 73328.2 LDB: ============== END OF LOAD BALANCING =============== 73328.2 LDB: =============== DONE WITH MIGRATION ================ 73328.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73328.6 LDB: Largest compute 2612 load 0.042196 is 12.7% of average load 0.331330 LDB: Average compute 0.012493 is 3.8% of average load 0.331330 LDB: TIME 73328.6 LOAD: AVG 0.33133 MAX 0.353556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73328.6 LOAD: AVG 0.33133 MAX 0.353556 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73328.6 LOAD: AVG 0.33133 MAX 0.350143 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73328.6 LDB: =============== DONE WITH MIGRATION ================ 73328.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46259000 207.572 87.9376 -138.9 87.9376 379.706 -344.689 -138.9 -344.689 -180.831 GPRESSURE: 46259000 285.765 153.654 -17.5525 34.6765 362.862 -284.354 -52.9913 -250.591 -142.163 PRESSAVG: 46259000 -51.1793 9.2802 70.9913 9.2802 10.3115 36.8372 70.9913 36.8372 -4.81027 GPRESSAVG: 46259000 -48.7016 9.11156 71.1161 7.74137 8.49556 36.1484 70.6416 39.0437 -4.4736 TIMING: 46259000 CPU: 73330.8, 0.00963971/step Wall: 73330.8, 0.00963971/step, 10.0173 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46259000 1945.5773 10431.6577 6885.3502 85.6498 -81534.4127 587.8861 0.0000 0.0000 24438.7735 -37159.5181 310.5711 -61598.2916 -36982.8700 309.7285 135.4822 168.8213 348662.2189 -15.2260 -14.8932 PRESSURE: 46259500 253.892 135.605 -136.684 135.605 463.364 165.875 -136.684 165.875 185.993 GPRESSURE: 46259500 287.524 149.123 -117.166 373.295 457.576 62.1201 3.87634 47.0525 189.429 PRESSAVG: 46259500 -103.752 -45.6522 57.4461 -45.6522 96.2104 67.7712 57.4461 67.7712 9.99856 GPRESSAVG: 46259500 -105.101 -45.5548 57.0946 -45.5746 95.0156 65.3526 57.2416 66.5855 11.2871 TIMING: 46259500 CPU: 73335.6, 0.00963422/step Wall: 73335.6, 0.00963422/step, 10.0102 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46259500 1913.9453 10488.1275 6888.1116 91.6144 -81626.6596 828.1061 0.0000 0.0000 24459.8026 -36956.9521 310.8384 -61416.7547 -36792.3107 310.7706 301.0833 311.5095 349825.9070 0.8191 0.4007 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 -27.393 -3.42637 356.388 -3.42637 247.299 265.841 356.388 265.841 176.031 GPRESSURE: 46260000 -22.9257 -34.8805 196.967 215.888 312.48 191.028 314.883 329.292 171.797 PRESSAVG: 46260000 -34.4701 13.7108 -21.7095 13.7108 31.9463 56.2955 -21.7095 56.2955 -21.3174 GPRESSAVG: 46260000 -34.2887 13.5284 -22.7896 15.1495 32.3989 54.9451 -21.6841 58.0449 -19.6891 TIMING: 46260000 CPU: 73340.4, 0.00960366/step Wall: 73340.4, 0.00960366/step, 9.97714 hours remaining, 3951.738281 MB of memory 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 1896.0559 10541.5710 6862.3091 91.0798 -81449.7251 477.8395 0.0000 0.0000 24419.0141 -37161.8558 310.3200 -61580.8699 -36991.5762 310.5843 131.9791 153.7839 350205.3368 -7.9471 -7.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46260000 LDB: ============= START OF LOAD BALANCING ============== 73343.6 LDB: ============== END OF LOAD BALANCING =============== 73343.6 LDB: =============== DONE WITH MIGRATION ================ 73343.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73344 LDB: Largest compute 2547 load 0.041352 is 12.5% of average load 0.331232 LDB: Average compute 0.012428 is 3.8% of average load 0.331232 LDB: TIME 73344 LOAD: AVG 0.331232 MAX 0.358352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73344 LOAD: AVG 0.331232 MAX 0.358352 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73344 LOAD: AVG 0.331232 MAX 0.350168 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73344 LDB: =============== DONE WITH MIGRATION ================ 73344 Info: useSync: 1 useProxySync: 0 PRESSURE: 46260500 150.373 427.06 27.814 427.06 -392.878 -180.434 27.814 -180.434 66.6799 GPRESSURE: 46260500 300.496 131.544 -52.3174 417.874 -287.219 -24.0378 87.4483 -57.6413 -139.76 PRESSAVG: 46260500 -19.6891 30.1522 16.0786 30.1522 12.4198 28.2812 16.0786 28.2812 -16.5578 GPRESSAVG: 46260500 -20.325 28.7578 16.3231 29.1097 13.6516 29.3584 15.8783 28.8756 -16.0286 TIMING: 46260500 CPU: 73345.2, 0.00955342/step Wall: 73345.2, 0.00955342/step, 9.92361 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46260500 1910.9671 10354.1544 6941.9854 90.5760 -81525.4533 552.7029 0.0000 0.0000 24410.9051 -37264.1624 310.2170 -61675.0676 -37085.2442 309.2461 -58.6085 -42.1609 349686.3724 -7.9424 -7.5673 PRESSURE: 46261000 333.973 -290.655 -49.3177 -290.655 633.227 224.471 -49.3177 224.471 805.264 GPRESSURE: 46261000 357.089 -207.42 6.14136 -281.153 772.341 337.481 68.9717 166.247 626.74 PRESSAVG: 46261000 -34.0572 13.6536 15.0226 13.6536 46.1662 -31.1856 15.0226 -31.1856 1.20263 GPRESSAVG: 46261000 -35.1473 14.079 15.745 10.9262 45.3183 -31.5095 14.1535 -32.5391 0.323345 TIMING: 46261000 CPU: 73350.1, 0.00974326/step Wall: 73350.1, 0.00974326/step, 10.1195 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46261000 1895.3548 10399.7594 6875.4371 82.9175 -81773.2262 725.1696 0.0000 0.0000 24440.8604 -37353.7273 310.5976 -61794.5878 -37163.0321 309.5730 590.8217 585.3899 350645.2680 4.4372 3.4981 PRESSURE: 46261500 187.971 -274.363 199.549 -274.363 387.913 -26.6595 199.549 -26.6595 -715.51 GPRESSURE: 46261500 199.127 -253.203 234.403 -149.291 291.036 26.3803 101.622 -128.966 -660.714 PRESSAVG: 46261500 16.1028 -2.7581 25.2037 -2.7581 -23.2897 -4.43853 25.2037 -4.43853 -2.2696 GPRESSAVG: 46261500 15.8004 -2.86369 25.023 0.217493 -24.3354 -4.26716 24.1604 -5.94164 -3.69418 TIMING: 46261500 CPU: 73354.9, 0.00969637/step Wall: 73354.9, 0.00969637/step, 10.0694 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46261500 1927.5210 10399.0789 6925.0270 86.5483 -81436.4349 564.9560 0.0000 0.0000 24283.2262 -37250.0774 308.5944 -61533.3036 -37072.2433 309.0260 -46.5420 -56.8506 351752.3681 -3.1521 -4.0764 LDB: ============= START OF LOAD BALANCING ============== 73359.1 LDB: ============== END OF LOAD BALANCING =============== 73359.1 LDB: =============== DONE WITH MIGRATION ================ 73359.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73359.4 LDB: Largest compute 132 load 0.044255 is 13.4% of average load 0.329752 LDB: Average compute 0.012414 is 3.8% of average load 0.329752 LDB: TIME 73359.5 LOAD: AVG 0.329752 MAX 0.35659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73359.5 LOAD: AVG 0.329752 MAX 0.35659 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73359.5 LOAD: AVG 0.329752 MAX 0.349303 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73359.5 LDB: =============== DONE WITH MIGRATION ================ 73359.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46262000 0.890941 248.863 -147.625 248.863 -212.881 -273.764 -147.625 -273.764 -316.007 GPRESSURE: 46262000 112.408 215.364 -214.496 203.224 -118.234 -368.424 -37.3088 -189.88 -393.068 PRESSAVG: 46262000 1.66485 4.84213 12.031 4.84213 -3.8445 -108.157 12.031 -108.157 -35.1207 GPRESSAVG: 46262000 2.15832 2.96469 12.7078 5.92821 -3.17516 -109.078 12.3656 -108.02 -34.3229 TIMING: 46262000 CPU: 73359.8, 0.00970663/step Wall: 73359.8, 0.00970663/step, 10.0787 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46262000 1901.2159 10398.8578 6916.0592 87.6721 -81575.3387 724.7311 0.0000 0.0000 24261.5192 -37285.2835 308.3185 -61546.8026 -37110.2152 309.3299 -175.9990 -132.9647 349919.9712 -12.4334 -11.7799 PRESSURE: 46262500 455.518 60.4124 -91.5953 60.4124 -47.984 309.031 -91.5953 309.031 -143.159 GPRESSURE: 46262500 474.495 -2.87729 136.567 -74.7671 33.6274 351.056 -67.2969 428.833 -208.768 PRESSAVG: 46262500 -17.821 -23.0407 37.2815 -23.0407 24.3091 -62.2835 37.2815 -62.2835 -6.10144 GPRESSAVG: 46262500 -17.9213 -23.6864 38.3907 -23.4178 24.0372 -61.1127 37.066 -62.8775 -7.45967 TIMING: 46262500 CPU: 73364.6, 0.00969574/step Wall: 73364.6, 0.00969574/step, 10.0661 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46262500 1878.8331 10354.8514 6904.4589 88.8977 -81250.0174 619.3151 0.0000 0.0000 24527.0112 -36876.6499 311.6925 -61403.6611 -36688.7239 309.1009 88.1252 99.7846 350073.1090 0.1289 -0.4479 PRESSURE: 46263000 346.165 41.3077 166.819 41.3077 393.824 61.8837 166.819 61.8837 -89.9817 GPRESSURE: 46263000 404.215 182.57 42.2369 78.165 389.735 17.2232 17.697 155.733 -34.7393 PRESSAVG: 46263000 -93.6247 12.7515 46.6702 12.7515 125.902 -4.08862 46.6702 -4.08862 -6.91913 GPRESSAVG: 46263000 -92.1459 14.8279 47.3793 12.6402 125.544 -4.40769 47.3671 -6.62134 -6.99448 TIMING: 46263000 CPU: 73369.5, 0.00975998/step Wall: 73369.5, 0.00975998/step, 10.1314 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46263000 1916.6330 10470.5264 6847.4260 88.8662 -81263.1827 596.4278 0.0000 0.0000 24631.1075 -36712.1958 313.0153 -61343.3033 -36530.6373 311.5490 216.6692 253.0702 348686.3528 8.4528 8.8013 LDB: ============= START OF LOAD BALANCING ============== 73374.6 LDB: ============== END OF LOAD BALANCING =============== 73374.6 LDB: =============== DONE WITH MIGRATION ================ 73374.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73375 LDB: Largest compute 132 load 0.047472 is 14.4% of average load 0.329618 LDB: Average compute 0.012443 is 3.8% of average load 0.329618 LDB: TIME 73375 LOAD: AVG 0.329618 MAX 0.354405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73375 LOAD: AVG 0.329618 MAX 0.354405 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73375 LOAD: AVG 0.329618 MAX 0.348445 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73375 LDB: =============== DONE WITH MIGRATION ================ 73375 Info: useSync: 1 useProxySync: 0 PRESSURE: 46263500 -745.983 261.125 82.6837 261.125 204.966 -45.4316 82.6837 -45.4316 -228.066 GPRESSURE: 46263500 -701.26 268.921 19.8067 115.106 273.428 -54.3564 -61.9378 73.311 -256.977 PRESSAVG: 46263500 -112.299 -44.9201 23.7271 -44.9201 83.7626 46.838 23.7271 46.838 -22.295 GPRESSAVG: 46263500 -111.281 -45.2811 24.9253 -45.2093 82.6827 47.3619 24.6047 47.482 -20.1181 TIMING: 46263500 CPU: 73374.4, 0.00972157/step Wall: 73374.4, 0.00972157/step, 10.0902 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46263500 1918.4537 10430.7114 6892.6114 73.2786 -81212.9028 460.3050 0.0000 0.0000 24406.6624 -37030.8803 310.1630 -61437.5427 -36852.9738 310.9363 -256.3609 -228.2697 349860.5784 -16.9438 -16.2388 PRESSURE: 46264000 -621.939 -93.3658 -27.4616 -93.3658 -140.305 -127.243 -27.4616 -127.243 117.204 GPRESSURE: 46264000 -411.911 -46.2724 -83.8993 -22.8133 -69.5025 -284.553 -66.8996 -12.9993 -37.9345 PRESSAVG: 46264000 -52.1213 -25.5842 83.798 -25.5842 29.8313 12.7477 83.798 12.7477 -1.1425 GPRESSAVG: 46264000 -52.0227 -23.9402 82.9049 -23.8454 31.9394 11.4136 82.211 11.5907 -2.58076 TIMING: 46264000 CPU: 73379.2, 0.00964933/step Wall: 73379.2, 0.00964933/step, 10.0139 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46264000 1945.8274 10395.4234 6903.0100 89.6632 -81186.6661 501.1776 0.0000 0.0000 24389.4558 -36962.1085 309.9444 -61351.5644 -36778.9078 310.1087 -215.0134 -173.1159 351678.6338 -7.8108 -7.5547 PRESSURE: 46264500 21.0894 238.429 -157.039 238.429 57.1273 283.208 -157.039 283.208 223.464 GPRESSURE: 46264500 101.94 132.526 -237.434 140.079 -30.2199 146.483 26.2599 341.979 273.547 PRESSAVG: 46264500 -75.8062 -57.0015 25.8103 -57.0015 38.1553 -46.6918 25.8103 -46.6918 -38.8297 GPRESSAVG: 46264500 -77.447 -55.306 24.2304 -56.7264 38.3314 -47.967 27.119 -47.0798 -38.412 TIMING: 46264500 CPU: 73384, 0.00957929/step Wall: 73384, 0.00957929/step, 9.93984 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46264500 1917.9443 10326.5352 6917.0515 97.4533 -81751.1487 839.2919 0.0000 0.0000 24472.9147 -37179.9579 311.0050 -61652.8726 -37003.2432 309.5893 100.5604 115.0889 349325.4425 -25.4935 -25.8426 LDB: ============= START OF LOAD BALANCING ============== 73390 LDB: ============== END OF LOAD BALANCING =============== 73390 LDB: =============== DONE WITH MIGRATION ================ 73390 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73390.4 LDB: Largest compute 2504 load 0.041309 is 12.6% of average load 0.328669 LDB: Average compute 0.012462 is 3.8% of average load 0.328669 LDB: TIME 73390.4 LOAD: AVG 0.328669 MAX 0.351771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73390.4 LOAD: AVG 0.328669 MAX 0.351771 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73390.4 LOAD: AVG 0.328669 MAX 0.347135 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73390.4 LDB: =============== DONE WITH MIGRATION ================ 73390.4 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 PRESSURE: 46265000 -257.411 -60.5807 182.368 -60.5807 132.809 98.2725 182.368 98.2725 -321.296 GPRESSURE: 46265000 -169.816 111.616 239.942 5.10675 70.5098 114.288 108.018 87.2256 -342.755 PRESSAVG: 46265000 -85.9325 3.66945 53.6571 3.66945 74.4592 6.12188 53.6571 6.12188 -12.4148 GPRESSAVG: 46265000 -85.4309 3.68324 54.5414 6.14898 76.4995 8.64878 52.7414 4.02462 -12.1012 TIMING: 46265000 CPU: 73388.8, 0.00962307/step Wall: 73388.8, 0.00962307/step, 9.98393 hours remaining, 3951.738281 MB of memory 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 1955.1916 10395.2463 6904.0933 77.9963 -81094.1027 474.5396 0.0000 0.0000 24280.0645 -37006.9711 308.5542 -61287.0356 -36837.6123 309.4824 -148.6326 -147.3539 350552.6949 -7.9627 -7.0109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46265000 WRITING VELOCITIES TO RESTART FILE AT STEP 46265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46265500 -352.442 117.987 -377.245 117.987 -76.3354 -112.768 -377.245 -112.768 252.406 GPRESSURE: 46265500 -385.029 127.727 -211.03 27.6284 -45.1206 -130.534 -333.551 -315.562 293.453 PRESSAVG: 46265500 35.104 -16.1466 6.93322 -16.1466 -19.1335 -42.2252 6.93322 -42.2252 -6.59126 GPRESSAVG: 46265500 36.2785 -16.2583 5.90263 -16.5969 -18.8402 -41.5771 9.81607 -43.2205 -7.72521 TIMING: 46265500 CPU: 73393.7, 0.00969458/step Wall: 73393.7, 0.00969458/step, 10.0568 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46265500 1925.5058 10390.3865 6846.7696 104.1573 -81267.7335 510.8120 0.0000 0.0000 24420.0072 -37070.0952 310.3326 -61490.1023 -36900.3150 310.5607 -58.7904 -45.5654 349991.5764 3.1264 3.2377 PRESSURE: 46266000 144.655 -91.1905 54.834 -91.1905 -283.722 -91.1037 54.834 -91.1037 243.008 GPRESSURE: 46266000 110.259 -48.582 84.4169 70.079 -131.547 33.6398 86.1125 -181.009 154.947 PRESSAVG: 46266000 -13.2672 41.8361 51.0941 41.8361 17.6856 4.80509 51.0941 4.80509 28.9079 GPRESSAVG: 46266000 -14.9561 40.8223 51.6007 42.826 19.1187 5.57295 50.1589 6.60631 28.965 TIMING: 46266000 CPU: 73398.5, 0.00972708/step Wall: 73398.5, 0.00972708/step, 10.0891 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46266000 1872.7799 10424.4499 6864.1236 85.1653 -81467.1321 695.7673 0.0000 0.0000 24436.2941 -37088.5520 310.5396 -61524.8461 -36915.5226 309.5692 34.6471 44.5529 350465.1077 11.1088 11.0426 PRESSURE: 46266500 -374.384 -156.138 -355.826 -156.138 -376.724 189.545 -355.826 189.545 -412.959 GPRESSURE: 46266500 -410.836 -91.512 -195.482 -150.067 -438.857 137.631 -158.325 242.505 -300.917 PRESSAVG: 46266500 -10.0112 -32.4932 18.5162 -32.4932 16.6976 41.129 18.5162 41.129 -3.17962 GPRESSAVG: 46266500 -10.3091 -30.5725 17.9142 -35.1163 14.6021 42.1269 20.1803 41.6641 -2.85426 TIMING: 46266500 CPU: 73403.4, 0.00968461/step Wall: 73403.4, 0.00968461/step, 10.0438 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46266500 1857.9328 10470.6793 6887.6474 87.9129 -81233.4124 529.6279 0.0000 0.0000 24584.2604 -36815.3517 312.4200 -61399.6121 -36632.8085 310.7671 -388.0225 -383.5367 351424.1172 1.1689 0.4796 LDB: ============= START OF LOAD BALANCING ============== 73405.5 LDB: ============== END OF LOAD BALANCING =============== 73405.5 LDB: =============== DONE WITH MIGRATION ================ 73405.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73405.9 LDB: Largest compute 782 load 0.043708 is 13.2% of average load 0.330223 LDB: Average compute 0.012424 is 3.8% of average load 0.330223 LDB: TIME 73405.9 LOAD: AVG 0.330223 MAX 0.358083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73405.9 LOAD: AVG 0.330223 MAX 0.358083 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73405.9 LOAD: AVG 0.330223 MAX 0.349686 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73405.9 LDB: =============== DONE WITH MIGRATION ================ 73405.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46267000 120.048 309.45 -147.333 309.45 290.665 -26.3838 -147.333 -26.3838 575.649 GPRESSURE: 46267000 84.907 370.365 -98.8904 351.637 277.617 121.403 -171.23 -51.7324 609.441 PRESSAVG: 46267000 -22.0548 -52.9927 29.7586 -52.9927 83.7443 25.2188 29.7586 25.2188 27.2384 GPRESSAVG: 46267000 -23.1702 -53.0146 31.5909 -53.1316 84.4211 24.8123 27.7534 26.9024 25.5541 TIMING: 46267000 CPU: 73408.2, 0.00971147/step Wall: 73408.2, 0.00971147/step, 10.0703 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46267000 1893.6799 10531.1651 6896.9476 96.5023 -81497.5468 629.6994 0.0000 0.0000 24419.5176 -37030.0351 310.3264 -61449.5527 -36853.7615 311.2622 328.7870 323.9882 350088.6681 29.6426 28.9350 PRESSURE: 46267500 -158.334 -251.903 -6.4058 -251.903 159.273 119.832 -6.4058 119.832 341.389 GPRESSURE: 46267500 -72.01 -123.957 9.6027 -33.6412 172.558 45.8197 69.9831 5.2542 260.474 PRESSAVG: 46267500 -21.9699 -36.5925 23.55 -36.5925 1.65629 38.0999 23.55 38.0999 -5.80027 GPRESSAVG: 46267500 -21.8046 -38.0704 23.9771 -33.3658 3.20966 39.3711 23.4839 36.165 -4.91948 TIMING: 46267500 CPU: 73413, 0.00966878/step Wall: 73413, 0.00966878/step, 10.0246 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46267500 1916.0416 10689.2152 6889.9695 94.8320 -81466.5966 694.5555 0.0000 0.0000 24384.6119 -36797.3709 309.8828 -61181.9828 -36629.3328 310.0462 114.1095 120.3404 351580.3409 -8.7046 -7.8382 PRESSURE: 46268000 -123.062 257.312 165.697 257.312 652.874 -149.632 165.697 -149.632 -37.3967 GPRESSURE: 46268000 -52.1487 32.5756 82.4848 235.559 642.831 -41.19 222.495 -101.788 -9.46122 PRESSAVG: 46268000 -0.084239 11.3672 -36.512 11.3672 -18.4978 11.4524 -36.512 11.4524 -21.3766 GPRESSAVG: 46268000 -0.599557 11.0766 -37.2931 9.68895 -16.1413 10.5828 -34.6681 11.3408 -22.5391 TIMING: 46268000 CPU: 73418, 0.00981239/step Wall: 73418, 0.00981239/step, 10.1722 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46268000 1938.2043 10477.9024 6945.5212 86.9877 -81614.4663 755.6548 0.0000 0.0000 24509.3542 -36900.8415 311.4681 -61410.1957 -36725.0187 311.1554 164.1382 193.7404 350037.4267 -13.3195 -13.0933 LDB: ============= START OF LOAD BALANCING ============== 73421.1 LDB: ============== END OF LOAD BALANCING =============== 73421.1 LDB: =============== DONE WITH MIGRATION ================ 73421.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73421.5 LDB: Largest compute 132 load 0.042109 is 12.7% of average load 0.331636 LDB: Average compute 0.012480 is 3.8% of average load 0.331636 LDB: TIME 73421.5 LOAD: AVG 0.331636 MAX 0.359417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73421.5 LOAD: AVG 0.331636 MAX 0.359417 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73421.5 LOAD: AVG 0.331636 MAX 0.350984 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73421.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73421.5 PRESSURE: 46268500 -350.813 -453.667 -113.296 -453.667 -142.997 -106.741 -113.296 -106.741 -459.464 GPRESSURE: 46268500 -365.403 -506.053 79.7718 -472.193 -166.951 -149.047 46.3596 -198.335 -345.281 PRESSAVG: 46268500 5.10497 2.34766 23.3569 2.34766 4.87128 8.30338 23.3569 8.30338 -7.97189 GPRESSAVG: 46268500 4.7243 0.844633 23.1222 2.56414 3.49021 10.1847 24.6943 10.1474 -6.54962 TIMING: 46268500 CPU: 73422.8, 0.00973383/step Wall: 73422.8, 0.00973383/step, 10.0894 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46268500 1912.2217 10360.3630 6874.3008 96.9527 -80893.9385 334.4466 0.0000 0.0000 24531.4997 -36784.1540 311.7495 -61315.6536 -36616.7321 310.7694 -317.7579 -292.5448 350755.6727 0.6681 0.5550 PRESSURE: 46269000 -112.208 -2.21303 367.471 -2.21303 282.35 -167.512 367.471 -167.512 -212.144 GPRESSURE: 46269000 -27.0044 124.482 483.986 -115.53 314.709 -141.128 319.279 -138.715 -241.451 PRESSAVG: 46269000 17.7717 -52.5519 65.6714 -52.5519 -27.6132 5.24578 65.6714 5.24578 -16.4379 GPRESSAVG: 46269000 18.6153 -51.4162 65.8666 -51.9604 -29.5783 3.63821 64.6227 4.09395 -17.6472 TIMING: 46269000 CPU: 73427.6, 0.00965489/step Wall: 73427.6, 0.00965489/step, 10.0062 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46269000 1788.9332 10336.0024 6884.7397 94.7068 -81189.9711 621.9835 0.0000 0.0000 24489.0506 -36974.5549 311.2100 -61463.6055 -36794.5240 310.3644 -14.0010 15.4178 350065.0993 -8.7598 -9.5367 PRESSURE: 46269500 14.4126 -247.39 -328.909 -247.39 186.696 -263.564 -328.909 -263.564 179.095 GPRESSURE: 46269500 82.3105 -61.4712 -380.83 -287.842 174.581 -363.017 -190.95 39.1112 168.066 PRESSAVG: 46269500 -4.45017 -35.1988 31.5414 -35.1988 -0.779604 36.3962 31.5414 36.3962 -6.38026 GPRESSAVG: 46269500 -3.50015 -34.9362 32.1436 -34.4597 -1.01932 35.6049 32.0478 38.4685 -6.34155 TIMING: 46269500 CPU: 73432.5, 0.00969963/step Wall: 73432.5, 0.00969963/step, 10.0512 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46269500 1914.0967 10434.1701 6915.1368 80.7282 -81209.5500 460.1181 0.0000 0.0000 24596.2341 -36809.0660 312.5721 -61405.3001 -36629.1778 310.8494 126.7345 141.6525 350771.4995 -3.8700 -3.6203 LDB: ============= START OF LOAD BALANCING ============== 73436.6 LDB: ============== END OF LOAD BALANCING =============== 73436.6 LDB: =============== DONE WITH MIGRATION ================ 73436.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73437 LDB: Largest compute 95 load 0.043199 is 13.1% of average load 0.329549 LDB: Average compute 0.012429 is 3.8% of average load 0.329549 LDB: TIME 73437 LOAD: AVG 0.329549 MAX 0.363702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73437 LOAD: AVG 0.329549 MAX 0.363702 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73437 LOAD: AVG 0.329549 MAX 0.348829 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73437 LDB: =============== DONE WITH MIGRATION ================ 73437 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 -102.279 123.998 -69.521 123.998 20.53 -328.752 -69.521 -328.752 195.621 GPRESSURE: 46270000 -150.463 79.4328 -265.246 0.389406 105.981 -418.838 -89.047 -286.044 200.631 PRESSAVG: 46270000 -46.1817 -68.5032 -8.03273 -68.5032 67.3903 88.8412 -8.03273 88.8412 0.841918 GPRESSAVG: 46270000 -47.3846 -69.0416 -8.68277 -69.7835 66.6405 85.2192 -7.56177 89.6397 1.73078 TIMING: 46270000 CPU: 73437.3, 0.00968157/step Wall: 73437.3, 0.00968157/step, 10.0312 hours remaining, 3951.738281 MB of memory 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 1897.1804 10513.9871 6883.5389 93.5974 -81397.5422 711.3562 0.0000 0.0000 24437.8952 -36859.9869 310.5600 -61297.8821 -36677.8284 310.7542 37.9573 52.0496 349909.8839 7.3502 6.9955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46270000 PRESSURE: 46270500 1040.21 -113.35 289.524 -113.35 225.23 266.47 289.524 266.47 591.477 GPRESSURE: 46270500 911.916 -190.269 174.826 -151.867 297.373 146.075 213.194 192.444 704.175 PRESSAVG: 46270500 51.2279 -74.2674 -28.0456 -74.2674 -11.0092 22.5502 -28.0456 22.5502 12.8999 GPRESSAVG: 46270500 52.7254 -76.7101 -27.7576 -72.6751 -12.2366 23.9696 -26.7599 19.3491 13.7263 TIMING: 46270500 CPU: 73442.1, 0.00960444/step Wall: 73442.1, 0.00960444/step, 9.94993 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46270500 1907.5164 10493.5468 6933.1901 83.4117 -81731.2039 939.8471 0.0000 0.0000 24242.8565 -37130.8353 308.0814 -61373.6917 -36965.6500 310.3524 618.9725 637.8217 349045.4730 17.7062 18.0717 PRESSURE: 46271000 -10.047 -62.1212 -81.0134 -62.1212 -164.357 2.58506 -81.0134 2.58506 -580.03 GPRESSURE: 46271000 31.1413 -271.63 44.6235 -40.3832 -152.144 -4.49824 -141.111 57.7971 -582.338 PRESSAVG: 46271000 -52.4923 59.4155 17.1986 59.4155 34.009 -28.4599 17.1986 -28.4599 -5.13281 GPRESSAVG: 46271000 -50.2495 60.2162 17.5412 57.6359 37.0343 -29.0191 16.8002 -26.2003 -5.50265 TIMING: 46271000 CPU: 73446.9, 0.00960501/step Wall: 73446.9, 0.00960501/step, 9.94919 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46271000 1903.9161 10415.5701 6871.7852 89.4115 -81338.3120 499.4525 0.0000 0.0000 24571.5210 -36986.6557 312.2581 -61558.1767 -36806.5002 311.3650 -251.4780 -234.4468 349097.6649 -7.8720 -6.2393 LDB: ============= START OF LOAD BALANCING ============== 73452 LDB: ============== END OF LOAD BALANCING =============== 73452 LDB: =============== DONE WITH MIGRATION ================ 73452 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73452.4 LDB: Largest compute 2504 load 0.046653 is 14.1% of average load 0.331216 LDB: Average compute 0.012478 is 3.8% of average load 0.331216 LDB: TIME 73452.4 LOAD: AVG 0.331216 MAX 0.355172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73452.4 LOAD: AVG 0.331216 MAX 0.355172 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73452.4 LOAD: AVG 0.331216 MAX 0.350455 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73452.4 LDB: =============== DONE WITH MIGRATION ================ 73452.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46271500 -340.992 172.659 -349.09 172.659 -172.046 -113.293 -349.09 -113.293 -102.1 GPRESSURE: 46271500 -238.406 151.187 -258.2 148.427 -80.2729 -126.167 -401.845 -136.862 -228.891 PRESSAVG: 46271500 40.2367 -6.85997 -90.1134 -6.85997 -16.2016 18.8601 -90.1134 18.8601 25.6883 GPRESSAVG: 46271500 41.513 -5.8897 -89.8712 -3.71989 -14.7181 19.8267 -88.7261 18.2513 25.3801 TIMING: 46271500 CPU: 73451.8, 0.00963493/step Wall: 73451.8, 0.00963493/step, 9.97884 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46271500 1888.7629 10430.1442 6908.4136 83.0449 -81599.0638 827.3519 0.0000 0.0000 24295.4519 -37165.8946 308.7498 -61461.3465 -36983.9941 310.3065 -205.0460 -182.5236 349156.5265 16.5745 17.3916 PRESSURE: 46272000 500.667 -384.668 -79.1406 -384.668 56.3813 191.299 -79.1406 191.299 703.555 GPRESSURE: 46272000 598.956 -274.737 88.1903 -334.744 127.925 103.552 -64.9942 53.6371 548.301 PRESSAVG: 46272000 -40.049 -35.8687 -97.0331 -35.8687 -6.87429 44.7298 -97.0331 44.7298 26.7718 GPRESSAVG: 46272000 -38.7772 -36.8085 -97.7014 -35.5646 -6.38761 43.0974 -99.5791 44.6084 26.0606 TIMING: 46272000 CPU: 73456.6, 0.0096223/step Wall: 73456.6, 0.0096223/step, 9.96442 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46272000 1934.8264 10317.2279 6908.0909 81.2966 -81308.6969 528.6235 0.0000 0.0000 24354.5275 -37184.1040 309.5005 -61538.6315 -37008.6736 309.3621 420.2011 425.0607 349769.6647 -6.7171 -6.3681 PRESSURE: 46272500 -53.4147 34.4766 289.445 34.4766 -179.618 311.16 289.445 311.16 -404.888 GPRESSURE: 46272500 1.45026 -15.4556 264.378 37.5784 -165.216 264.014 314.531 278.206 -412.374 PRESSAVG: 46272500 47.4869 -7.39856 -33.6662 -7.39856 -10.8792 40.87 -33.6662 40.87 4.63597 GPRESSAVG: 46272500 46.4292 -6.39299 -33.8519 -9.74047 -10.79 40.6373 -32.9783 40.146 3.99117 TIMING: 46272500 CPU: 73461.4, 0.00959221/step Wall: 73461.4, 0.00959221/step, 9.93194 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46272500 1913.0037 10440.7749 6889.6670 81.1849 -81191.4628 359.1356 0.0000 0.0000 24304.6265 -37203.0702 308.8664 -61507.6967 -37037.1942 309.1608 -212.6402 -192.0463 348938.9240 13.7479 13.2101 LDB: ============= START OF LOAD BALANCING ============== 73467.4 LDB: ============== END OF LOAD BALANCING =============== 73467.4 LDB: =============== DONE WITH MIGRATION ================ 73467.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73467.8 LDB: Largest compute 2504 load 0.045754 is 13.8% of average load 0.331682 LDB: Average compute 0.012482 is 3.8% of average load 0.331682 LDB: TIME 73467.8 LOAD: AVG 0.331682 MAX 0.356425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73467.8 LOAD: AVG 0.331682 MAX 0.356425 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73467.8 LOAD: AVG 0.331682 MAX 0.350755 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73467.8 LDB: =============== DONE WITH MIGRATION ================ 73467.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46273000 -265.058 -213.331 -209.001 -213.331 -236.184 -40.0023 -209.001 -40.0023 73.0502 GPRESSURE: 46273000 -225.515 -199.901 -326.772 -96.3625 -373.01 -16.6513 -111.257 -124.082 278.83 PRESSAVG: 46273000 -4.96696 -4.57108 -50.3387 -4.57108 9.12915 71.3728 -50.3387 71.3728 -17.879 GPRESSAVG: 46273000 -5.07352 -5.02328 -48.3709 -5.30428 8.26504 70.5508 -50.5316 70.9237 -18.0564 TIMING: 46273000 CPU: 73466.2, 0.00964776/step Wall: 73466.2, 0.00964776/step, 9.98811 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46273000 1946.6263 10436.4944 6898.5312 79.3798 -81257.5437 582.1950 0.0000 0.0000 24291.9835 -37022.3335 308.7057 -61314.3170 -36845.3955 310.2914 -142.7307 -106.5651 349609.5499 -4.5723 -4.9550 PRESSURE: 46273500 254.162 -12.3535 -171.809 -12.3535 -232.644 215.735 -171.809 215.735 38.514 GPRESSURE: 46273500 277.308 184.719 -216.91 -45.871 -233.43 188.423 19.4091 9.68018 95.8533 PRESSAVG: 46273500 44.6747 -51.7894 -59.9476 -51.7894 4.71942 25.2413 -59.9476 25.2413 4.34482 GPRESSAVG: 46273500 44.0266 -52.6359 -59.8529 -51.2795 7.51478 25.9718 -58.9148 23.2591 2.73646 TIMING: 46273500 CPU: 73471, 0.00962052/step Wall: 73471, 0.00962052/step, 9.95858 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46273500 1871.1497 10521.9047 6953.8311 90.4599 -81207.7365 490.6373 0.0000 0.0000 24371.3168 -36908.4370 309.7139 -61279.7538 -36727.4753 310.1319 20.0108 46.5772 349757.5419 17.9130 18.0926 PRESSURE: 46274000 -486.503 156.023 -243.843 156.023 -443.418 67.7815 -243.843 67.7815 -171.658 GPRESSURE: 46274000 -502.996 139.645 -181.939 35.448 -513.52 149.894 -265.526 83.1693 -86.6752 PRESSAVG: 46274000 -11.6859 -37.6794 -31.1239 -37.6794 -39.867 31.7573 -31.1239 31.7573 18.5208 GPRESSAVG: 46274000 -11.1849 -37.4197 -32.2344 -35.5194 -38.3848 31.3506 -29.5742 33.7394 17.6327 TIMING: 46274000 CPU: 73475.8, 0.00961428/step Wall: 73475.8, 0.00961428/step, 9.95078 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46274000 1877.9707 10455.7356 6945.1854 99.9838 -81104.7297 387.6837 0.0000 0.0000 24579.3863 -36758.7841 312.3580 -61338.1704 -36576.5809 310.8774 -367.1930 -367.7304 351197.5009 -11.0107 -10.6457 PRESSURE: 46274500 -193.783 177.837 -169.984 177.837 450.929 -75.8148 -169.984 -75.8148 130.587 GPRESSURE: 46274500 -57.3897 188.352 -246.66 278.989 473.389 -133.913 -259.326 -81.0374 85.8075 PRESSAVG: 46274500 18.4969 24.4999 -52.5389 24.4999 13.7411 45.8157 -52.5389 45.8157 -9.63016 GPRESSAVG: 46274500 18.6298 25.7348 -52.5126 25.2306 16.2651 46.0774 -52.8483 43.4152 -9.87608 TIMING: 46274500 CPU: 73480.6, 0.00954054/step Wall: 73480.6, 0.00954054/step, 9.87314 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46274500 1936.2428 10431.4453 6916.4940 89.2377 -81672.4069 746.7055 0.0000 0.0000 24487.8740 -37064.4076 311.1951 -61552.2816 -36888.3082 311.1984 129.2446 167.2690 349876.9803 7.5360 8.3396 LDB: ============= START OF LOAD BALANCING ============== 73482.8 LDB: ============== END OF LOAD BALANCING =============== 73482.8 LDB: =============== DONE WITH MIGRATION ================ 73482.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73483.2 LDB: Largest compute 2963 load 0.042778 is 12.9% of average load 0.331332 LDB: Average compute 0.012462 is 3.8% of average load 0.331332 LDB: TIME 73483.2 LOAD: AVG 0.331332 MAX 0.355548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73483.2 LOAD: AVG 0.331332 MAX 0.355548 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73483.2 LOAD: AVG 0.331332 MAX 0.350488 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73483.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73483.2 PRESSURE: 46275000 -282.26 -60.882 89.1391 -60.882 8.32576 -106.13 89.1391 -106.13 -661.339 GPRESSURE: 46275000 -217.109 15.1806 -46.3041 10.8259 -85.0783 -42.0013 36.158 -242.823 -620.925 PRESSAVG: 46275000 7.64146 -41.1492 -14.8055 -41.1492 -9.1693 35.436 -14.8055 35.436 19.3466 GPRESSAVG: 46275000 6.91085 -41.1403 -14.8375 -43.0363 -10.3415 34.9066 -13.9849 35.442 18.9767 TIMING: 46275000 CPU: 73485.4, 0.0095852/step Wall: 73485.4, 0.0095852/step, 9.91802 hours remaining, 3951.738281 MB of memory 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 1926.2597 10483.4877 6915.3150 85.8324 -81263.9001 580.2117 0.0000 0.0000 24342.2039 -36930.5896 309.3439 -61272.7935 -36756.4556 310.7588 -311.7577 -307.7043 350884.1548 5.9396 5.1820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46275000 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: 46275500 537.915 -255.657 99.5469 -255.657 217.1 -393.334 99.5469 -393.334 -258.742 GPRESSURE: 46275500 676.742 -32.3511 228.188 -292.303 98.5852 -173.016 161.641 -553.506 -276.137 PRESSAVG: 46275500 23.9806 -6.04082 -19.4173 -6.04082 -7.57673 -29.0917 -19.4173 -29.0917 16.0806 GPRESSAVG: 46275500 25.4598 -7.10979 -20.1582 -5.6971 -8.72458 -27.6603 -18.1852 -28.1848 15.1466 TIMING: 46275500 CPU: 73490.2, 0.00965707/step Wall: 73490.2, 0.00965707/step, 9.99105 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46275500 1834.3030 10517.2862 6806.8448 95.9121 -81453.1856 565.9823 0.0000 0.0000 24346.5366 -37286.3204 309.3990 -61632.8570 -37105.5467 310.5405 165.4244 166.3968 350968.1635 10.8281 10.6273 PRESSURE: 46276000 311.289 -89.8476 -15.7529 -89.8476 -205.724 -210.099 -15.7529 -210.099 -342.675 GPRESSURE: 46276000 166.388 56.1601 -86.5624 -119.519 -179.495 -143.734 88.3551 -42.4671 -177.769 PRESSAVG: 46276000 -19.1096 -7.75615 -15.3022 -7.75615 -72.4913 28.9878 -15.3022 28.9878 -0.0108868 GPRESSAVG: 46276000 -20.4327 -9.06468 -14.808 -7.08914 -71.5652 29.7535 -15.7892 28.83 0.816668 TIMING: 46276000 CPU: 73495, 0.00958957/step Wall: 73495, 0.00958957/step, 9.91988 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46276000 1921.7600 10473.4366 6906.6580 89.8185 -81720.4901 698.1956 0.0000 0.0000 24263.1737 -37367.4477 308.3396 -61630.6214 -37197.0635 309.4005 -79.0367 -63.6253 349284.0609 -30.5373 -30.3937 LDB: ============= START OF LOAD BALANCING ============== 73498.1 LDB: ============== END OF LOAD BALANCING =============== 73498.1 LDB: =============== DONE WITH MIGRATION ================ 73498.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73498.5 LDB: Largest compute 2503 load 0.043677 is 13.2% of average load 0.331130 LDB: Average compute 0.012463 is 3.8% of average load 0.331130 LDB: TIME 73498.5 LOAD: AVG 0.33113 MAX 0.369718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73498.5 LOAD: AVG 0.33113 MAX 0.369718 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73498.5 LOAD: AVG 0.33113 MAX 0.350643 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73498.5 LDB: =============== DONE WITH MIGRATION ================ 73498.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46276500 -236.238 0.813197 -169.026 0.813197 202.936 158.954 -169.026 158.954 179.538 GPRESSURE: 46276500 -137.47 5.99142 -322.29 -196.83 221.132 183.699 -90.5748 128.34 151.866 PRESSAVG: 46276500 26.4131 -76.5571 -10.4987 -76.5571 -32.1093 8.69464 -10.4987 8.69464 9.6262 GPRESSAVG: 46276500 25.4006 -77.3169 -9.89289 -77.3229 -30.7917 9.67015 -11.9484 8.94165 8.57725 TIMING: 46276500 CPU: 73499.8, 0.00963918/step Wall: 73499.8, 0.00963918/step, 9.96985 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46276500 1919.8670 10344.6035 6865.5913 89.9225 -81547.5604 828.6766 0.0000 0.0000 24236.8857 -37262.0139 308.0055 -61498.8996 -37085.8227 309.6311 48.7451 78.5094 351022.6988 1.3100 1.0620 PRESSURE: 46277000 807.928 63.1291 -105.898 63.1291 -237.525 157.513 -105.898 157.513 225.406 GPRESSURE: 46277000 714.978 143.936 -311.511 38.9799 -56.9627 229.11 -139.992 32.9744 125.443 PRESSAVG: 46277000 20.7361 32.9913 41.542 32.9913 -42.1621 -40.7269 41.542 -40.7269 11.3127 GPRESSAVG: 46277000 19.6898 33.65 40.4969 30.3292 -42.518 -41.9488 41.7106 -40.3662 11.76 TIMING: 46277000 CPU: 73504.6, 0.00964781/step Wall: 73504.6, 0.00964781/step, 9.97745 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46277000 1902.1284 10508.0351 6926.7295 84.5914 -81554.9161 612.6002 0.0000 0.0000 24521.3407 -36999.4909 311.6204 -61520.8316 -36830.0012 310.3388 265.2696 261.1527 349808.9131 -3.3711 -3.6894 PRESSURE: 46277500 -36.5616 5.2048 227.12 5.2048 68.5841 -143.177 227.12 -143.177 206.768 GPRESSURE: 46277500 106.94 -174.196 339.43 11.662 85.4676 -108.165 35.6626 -100.064 75.5037 PRESSAVG: 46277500 66.5766 24.466 18.2116 24.466 -41.6476 25.5637 18.2116 25.5637 -18.7261 GPRESSAVG: 46277500 63.6783 25.8299 16.774 27.1323 -41.2111 25.0995 18.3894 25.9254 -19.3768 TIMING: 46277500 CPU: 73509.5, 0.00966615/step Wall: 73509.5, 0.00966615/step, 9.99507 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46277500 1874.1080 10451.4645 6961.3388 81.0932 -81572.4487 676.3115 0.0000 0.0000 24553.6614 -36974.4712 312.0311 -61528.1327 -36793.0855 311.0982 79.5969 89.3036 349899.2817 2.0677 1.0301 LDB: ============= START OF LOAD BALANCING ============== 73513.6 LDB: ============== END OF LOAD BALANCING =============== 73513.6 LDB: =============== DONE WITH MIGRATION ================ 73513.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73514 LDB: Largest compute 2637 load 0.043207 is 13.1% of average load 0.329039 LDB: Average compute 0.012433 is 3.8% of average load 0.329039 LDB: TIME 73514 LOAD: AVG 0.329039 MAX 0.35636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73514 LOAD: AVG 0.329039 MAX 0.35636 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73514 LOAD: AVG 0.329039 MAX 0.346742 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73514 LDB: =============== DONE WITH MIGRATION ================ 73514 Info: useSync: 1 useProxySync: 0 PRESSURE: 46278000 143.299 80.0221 70.6625 80.0221 586.606 174.326 70.6625 174.326 324.373 GPRESSURE: 46278000 212.181 44.9091 137.295 78.1357 641.791 137.734 191.091 69.8057 244.981 PRESSAVG: 46278000 67.0949 17.6846 -73.3987 17.6846 -54.9032 36.1981 -73.3987 36.1981 29.236 GPRESSAVG: 46278000 69.1944 15.8657 -72.5094 17.6936 -57.1171 38.3097 -73.7959 37.5055 29.7246 TIMING: 46278000 CPU: 73514.3, 0.00969989/step Wall: 73514.3, 0.00969989/step, 10.0286 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46278000 1893.9197 10445.8640 6894.2083 98.8971 -81305.6777 506.0009 0.0000 0.0000 24416.4348 -37050.3528 310.2872 -61466.7876 -36868.2739 310.7722 351.4259 366.3176 349777.4530 13.8092 13.9340 PRESSURE: 46278500 119.885 -31.1107 60.9687 -31.1107 -873.705 142.841 60.9687 142.841 -604.258 GPRESSURE: 46278500 211.152 11.0733 62.5723 -33.9687 -829.387 147.54 189.779 135.961 -673.807 PRESSAVG: 46278500 41.2079 -11.9778 1.62342 -11.9778 -54.0918 48.0748 1.62342 48.0748 -9.45276 GPRESSAVG: 46278500 40.9365 -12.0739 1.08748 -12.7912 -52.6659 47.6167 2.79965 46.1225 -10.4498 TIMING: 46278500 CPU: 73519.1, 0.00964425/step Wall: 73519.1, 0.00964425/step, 9.96974 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46278500 1957.7992 10273.1632 6916.5701 85.7702 -81175.7290 545.0008 0.0000 0.0000 24258.6222 -37138.8033 308.2817 -61397.4255 -36960.8145 309.1151 -452.6925 -430.6805 350906.2466 -7.4455 -7.3931 PRESSURE: 46279000 191.346 -79.1777 -56.2741 -79.1777 -350.116 162.541 -56.2741 162.541 55.982 GPRESSURE: 46279000 229.331 -104.774 -92.0886 -149.269 -277.873 213.097 105.097 262.793 -54.2901 PRESSAVG: 46279000 65.1236 17.1826 60.8245 17.1826 -47.2214 91.4002 60.8245 91.4002 -28.7976 GPRESSAVG: 46279000 64.5605 18.9078 61.69 16.0212 -46.6786 92.0673 60.0988 90.2091 -29.8245 TIMING: 46279000 CPU: 73524, 0.00967063/step Wall: 73524, 0.00967063/step, 9.99567 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46279000 1896.2686 10324.7041 6894.8934 96.8536 -81238.4773 533.9181 0.0000 0.0000 24609.0140 -36882.8253 312.7346 -61491.8394 -36703.0237 310.8101 -34.2626 -34.2774 350635.2409 -3.6318 -3.9809 LDB: ============= START OF LOAD BALANCING ============== 73529.1 LDB: ============== END OF LOAD BALANCING =============== 73529.1 LDB: =============== DONE WITH MIGRATION ================ 73529.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73529.4 LDB: Largest compute 2503 load 0.048009 is 14.6% of average load 0.329882 LDB: Average compute 0.012433 is 3.8% of average load 0.329882 LDB: TIME 73529.5 LOAD: AVG 0.329882 MAX 0.358331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73529.5 LOAD: AVG 0.329882 MAX 0.358331 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73529.5 LOAD: AVG 0.329882 MAX 0.34934 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73529.5 LDB: =============== DONE WITH MIGRATION ================ 73529.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46279500 -279.715 216.242 -128.989 216.242 -225.316 221.616 -128.989 221.616 -5.14144 GPRESSURE: 46279500 -149.514 97.5008 -183.695 82.7111 -289.571 243.654 88.7533 76.5618 -36.6517 PRESSAVG: 46279500 61.0209 -10.966 -7.30978 -10.966 -14.9515 33.4533 -7.30978 33.4533 -20.6361 GPRESSAVG: 46279500 61.1494 -13.6916 -8.71743 -11.9296 -14.1027 33.3581 -6.76937 31.3624 -20.1472 TIMING: 46279500 CPU: 73528.8, 0.00964611/step Wall: 73528.8, 0.00964611/step, 9.96898 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46279500 1889.6333 10545.4743 6855.0832 87.3743 -81745.4084 744.3444 0.0000 0.0000 24595.6285 -37027.8703 312.5644 -61623.4988 -36847.5702 310.7272 -170.0576 -158.5788 350012.5225 8.4778 8.9665 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 -256.676 313.727 -153.979 313.727 -115.974 52.2572 -153.979 52.2572 111.344 GPRESSURE: 46280000 -129.395 261.193 -43.1104 329.737 -53.6686 75.2243 -27.408 -70.9041 31.9992 PRESSAVG: 46280000 86.9907 -2.71153 51.5139 -2.71153 -72.3601 67.4012 51.5139 67.4012 2.54466 GPRESSAVG: 46280000 86.194 -3.09532 50.8812 -4.59523 -71.5201 66.8289 50.795 68.891 2.4569 TIMING: 46280000 CPU: 73533.7, 0.00974835/step Wall: 73533.7, 0.00974835/step, 10.0733 hours remaining, 3951.738281 MB of memory 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 1891.6679 10372.0730 6850.0894 82.6729 -81667.9121 725.2720 0.0000 0.0000 24684.8880 -37061.2490 313.6988 -61746.1369 -36884.7561 310.7421 -87.1020 -50.3548 348697.0586 5.7251 5.7103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46280000 PRESSURE: 46280500 64.1963 100.597 229.359 100.597 -166.159 81.6736 229.359 81.6736 135.845 GPRESSURE: 46280500 253.077 34.9244 265.944 14.6877 -187.266 84.1583 412.968 13.155 73.4779 PRESSAVG: 46280500 65.7478 4.45563 6.60335 4.45563 -97.617 27.2838 6.60335 27.2838 -1.03744 GPRESSAVG: 46280500 67.213 5.60273 4.60078 3.171 -97.3996 29.0931 6.39072 26.578 -2.20037 TIMING: 46280500 CPU: 73538.6, 0.00976039/step Wall: 73538.6, 0.00976039/step, 10.0844 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46280500 1895.9320 10288.3918 6929.2522 88.4528 -81368.3086 657.2448 0.0000 0.0000 24072.9532 -37436.0817 305.9222 -61509.0349 -37257.9683 308.9390 11.2941 46.4297 349171.4658 -10.9689 -10.7957 LDB: ============= START OF LOAD BALANCING ============== 73544.7 LDB: ============== END OF LOAD BALANCING =============== 73544.7 LDB: =============== DONE WITH MIGRATION ================ 73544.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73545.1 LDB: Largest compute 140 load 0.044208 is 13.3% of average load 0.331631 LDB: Average compute 0.012475 is 3.8% of average load 0.331631 LDB: TIME 73545.1 LOAD: AVG 0.331631 MAX 0.354295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73545.1 LOAD: AVG 0.331631 MAX 0.354295 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73545.1 LOAD: AVG 0.331631 MAX 0.350983 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73545.1 LDB: =============== DONE WITH MIGRATION ================ 73545.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46281000 479.89 506.996 85.3414 506.996 502.975 105.077 85.3414 105.077 -48.707 GPRESSURE: 46281000 369.998 504.756 189.739 337.077 602.144 147.416 68.1124 43.2648 45.2177 PRESSAVG: 46281000 -27.846 -35.5827 50.8447 -35.5827 -6.37122 32.3103 50.8447 32.3103 0.736872 GPRESSAVG: 46281000 -29.0395 -36.0296 50.9032 -33.0803 -8.37768 32.4424 48.6131 34.0504 0.216936 TIMING: 46281000 CPU: 73543.5, 0.00980577/step Wall: 73543.5, 0.00980577/step, 10.1299 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46281000 1885.5675 10340.8336 6942.7886 102.8357 -81452.3507 756.3323 0.0000 0.0000 24322.5747 -37101.4183 309.0944 -61423.9930 -36926.6010 308.4211 311.3861 339.1197 349297.0597 -11.1601 -12.4001 PRESSURE: 46281500 443.34 193.071 -212.64 193.071 -172.651 -234.648 -212.64 -234.648 580.51 GPRESSURE: 46281500 376.835 -6.34993 -352.501 187.314 -61.1062 -183.986 -195.697 -209.732 568.172 PRESSAVG: 46281500 12.4123 -15.4188 0.372079 -15.4188 -13.8478 22.0391 0.372079 22.0391 24.6156 GPRESSAVG: 46281500 11.701 -15.9163 -0.963704 -16.0946 -15.1512 22.5342 1.74811 20.006 22.2874 TIMING: 46281500 CPU: 73548.3, 0.00965462/step Wall: 73548.3, 0.00965462/step, 9.97242 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46281500 1904.5662 10359.8040 6871.1375 94.0911 -81310.1716 558.5524 0.0000 0.0000 24462.7705 -37059.2498 310.8761 -61522.0204 -36879.2801 309.1241 283.7330 294.6337 349716.6438 7.7267 6.2791 PRESSURE: 46282000 147.452 -182.971 -341.454 -182.971 0.59143 -117.725 -341.454 -117.725 -419.521 GPRESSURE: 46282000 180.774 -3.01961 -318.245 -112.202 76.9701 -87.7143 -210.624 -73.4631 -453.647 PRESSAVG: 46282000 26.2058 7.79363 12.9062 7.79363 -35.9072 24.7072 12.9062 24.7072 11.6114 GPRESSAVG: 46282000 26.5368 7.58799 15.0511 9.75346 -36.4144 24.7058 12.4145 27.3264 11.0729 TIMING: 46282000 CPU: 73553.1, 0.00971077/step Wall: 73553.1, 0.00971077/step, 10.0291 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46282000 1918.8221 10322.3170 6917.7791 81.6501 -81311.2410 480.7261 0.0000 0.0000 24586.9860 -37002.9606 312.4546 -61589.9466 -36832.6476 309.9659 -90.4927 -65.3009 351319.9882 0.6367 0.3984 PRESSURE: 46282500 -11.9676 181.173 -113.233 181.173 298.319 158.599 -113.233 158.599 268.826 GPRESSURE: 46282500 -85.8493 43.9178 -79.3663 153.313 402.596 218.572 -76.1006 -117.026 245.324 PRESSAVG: 46282500 -5.29755 48.089 15.4128 48.089 -1.83519 9.26766 15.4128 9.26766 10.4856 GPRESSAVG: 46282500 -3.70545 49.4989 14.5869 48.5052 -2.53156 10.3435 16.5829 10.2241 10.5802 TIMING: 46282500 CPU: 73558, 0.00975546/step Wall: 73558, 0.00975546/step, 10.0739 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46282500 1928.7913 10450.5430 6915.5667 79.8530 -81322.4497 617.5312 0.0000 0.0000 24453.4483 -36876.7162 310.7576 -61330.1644 -36693.3153 310.2317 185.0593 187.3571 350007.0860 1.1176 1.4477 LDB: ============= START OF LOAD BALANCING ============== 73560.2 LDB: ============== END OF LOAD BALANCING =============== 73560.2 LDB: =============== DONE WITH MIGRATION ================ 73560.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73560.6 LDB: Largest compute 2622 load 0.042839 is 12.9% of average load 0.331587 LDB: Average compute 0.012458 is 3.8% of average load 0.331587 LDB: TIME 73560.6 LOAD: AVG 0.331587 MAX 0.358359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73560.6 LOAD: AVG 0.331587 MAX 0.358359 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73560.6 LOAD: AVG 0.331587 MAX 0.35105 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73560.6 LDB: =============== DONE WITH MIGRATION ================ 73560.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46283000 88.741 78.3032 201.984 78.3032 22.395 36.448 201.984 36.448 50.4483 GPRESSURE: 46283000 163.794 140.48 297.893 63.692 -62.1272 9.14615 197.892 66.8196 139.357 PRESSAVG: 46283000 9.70646 5.3462 3.78131 5.3462 -66.5693 5.55147 3.78131 5.55147 34.8254 GPRESSAVG: 46283000 10.2527 5.07247 3.85691 5.9536 -65.4111 5.97158 4.31787 5.77361 34.0438 TIMING: 46283000 CPU: 73562.9, 0.00983419/step Wall: 73562.9, 0.00983419/step, 10.1538 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46283000 1895.1072 10431.5390 6870.8075 101.5019 -81379.1668 769.3725 0.0000 0.0000 24567.0620 -36743.7766 312.2014 -61310.8386 -36573.3500 311.4477 53.8615 80.3413 349562.9434 -7.3458 -7.0382 PRESSURE: 46283500 -72.6005 6.65656 -20.7989 6.65656 384.655 81.0916 -20.7989 81.0916 -99.7522 GPRESSURE: 46283500 -58.9711 -30.987 97.0248 26.7971 493.87 -0.848527 -32.8197 199.386 -90.6389 PRESSAVG: 46283500 -18.2754 -7.89948 -3.83252 -7.89948 0.289312 40.5468 -3.83252 40.5468 -14.4846 GPRESSAVG: 46283500 -16.8413 -11.4593 -1.86549 -7.99321 -1.07622 39.7273 -5.33308 40.7096 -14.8768 TIMING: 46283500 CPU: 73567.8, 0.00975709/step Wall: 73567.8, 0.00975709/step, 10.0728 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46283500 1885.4191 10476.7797 6936.3962 109.8712 -81264.6128 723.1760 0.0000 0.0000 24444.1756 -36688.7949 310.6398 -61132.9705 -36507.5435 312.0240 70.7675 114.7534 349848.6283 -10.8236 -10.9314 PRESSURE: 46284000 -170.565 -32.8211 114.054 -32.8211 -421.543 41.5662 114.054 41.5662 -332.078 GPRESSURE: 46284000 -311.26 -8.04628 49.9263 102.312 -296.773 -20.0587 -73.5174 73.6932 -322.598 PRESSAVG: 46284000 16.381 -12.4523 25.4743 -12.4523 -20.6728 11.228 25.4743 11.228 11.7291 GPRESSAVG: 46284000 16.9109 -12.2454 23.1048 -12.8234 -19.5475 10.4759 24.9389 10.6731 12.0665 TIMING: 46284000 CPU: 73572.7, 0.00973785/step Wall: 73572.7, 0.00973785/step, 10.0516 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46284000 1997.1444 10445.6003 6894.1239 93.5660 -81272.2066 545.5424 0.0000 0.0000 24462.7145 -36833.5151 310.8754 -61296.2296 -36638.3935 311.3078 -308.0620 -310.2099 349623.7949 2.4791 3.1433 LDB: ============= START OF LOAD BALANCING ============== 73575.8 LDB: ============== END OF LOAD BALANCING =============== 73575.8 LDB: =============== DONE WITH MIGRATION ================ 73575.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73576.2 LDB: Largest compute 2612 load 0.043357 is 13.1% of average load 0.330392 LDB: Average compute 0.012438 is 3.8% of average load 0.330392 LDB: TIME 73576.2 LOAD: AVG 0.330392 MAX 0.357119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73576.2 LOAD: AVG 0.330392 MAX 0.357119 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73576.2 LOAD: AVG 0.330392 MAX 0.347946 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73576.2 LDB: =============== DONE WITH MIGRATION ================ 73576.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46284500 663.005 -145.985 -196.693 -145.985 341.936 -393.208 -196.693 -393.208 -52.7333 GPRESSURE: 46284500 613.305 -93.5749 -13.4836 -159.985 505.334 -353.99 -115.117 -489.049 -141.015 PRESSAVG: 46284500 37.3155 14.1098 13.6816 14.1098 -37.8778 -14.2663 13.6816 -14.2663 -8.41903 GPRESSAVG: 46284500 35.7058 14.2868 12.5066 13.7653 -36.3385 -13.4301 14.9669 -14.4846 -7.91885 TIMING: 46284500 CPU: 73577.6, 0.00975562/step Wall: 73577.6, 0.00975562/step, 10.0686 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46284500 1877.7839 10397.3252 6926.7224 91.2426 -81661.4656 749.2647 0.0000 0.0000 24561.2910 -37057.8358 312.1281 -61619.1268 -36872.1096 311.7624 317.4025 325.8748 350280.1359 -2.9938 -2.8505 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 -1.63365 -268.799 -102.224 -268.799 -216.492 -272.386 -102.224 -272.386 39.0003 GPRESSURE: 46285000 64.3283 -203.819 -171.272 -231.967 -240.74 -332.694 -26.7024 -251.778 34.0257 PRESSAVG: 46285000 -33.9329 -2.00023 17.9152 -2.00023 38.5001 -23.4283 17.9152 -23.4283 2.04837 GPRESSAVG: 46285000 -31.8064 -3.26086 17.9041 -0.86165 36.9545 -23.4124 15.7288 -22.9473 2.98439 TIMING: 46285000 CPU: 73582.5, 0.00983578/step Wall: 73582.5, 0.00983578/step, 10.15 hours remaining, 3951.738281 MB of memory 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 1974.4018 10507.5028 6904.4494 115.0303 -81389.4883 643.2465 0.0000 0.0000 24295.9296 -36948.9278 308.7558 -61244.8574 -36768.5065 310.1400 -59.7083 -47.4619 350395.9852 2.2052 2.7108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46285000 PRESSURE: 46285500 -122.238 -231.5 182.334 -231.5 104.539 -292.374 182.334 -292.374 -236.44 GPRESSURE: 46285500 -40.3188 -206.318 266.032 -330.943 148.791 -275.161 295.92 -161.845 -263.199 PRESSAVG: 46285500 68.3715 -15.4543 3.61593 -15.4543 -69.2394 9.16966 3.61593 9.16966 21.795 GPRESSAVG: 46285500 68.5497 -16.2918 5.64871 -15.811 -71.1624 6.78847 3.43122 11.4961 21.4349 TIMING: 46285500 CPU: 73587.4, 0.00974568/step Wall: 73587.4, 0.00974568/step, 10.0556 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46285500 1914.9720 10523.8741 6936.0794 84.4590 -81391.2516 522.2955 0.0000 0.0000 24325.1842 -37084.3875 309.1276 -61409.5717 -36906.9149 310.4462 -84.7129 -51.5756 349743.6652 6.9757 6.2741 LDB: ============= START OF LOAD BALANCING ============== 73591.5 LDB: ============== END OF LOAD BALANCING =============== 73591.5 LDB: =============== DONE WITH MIGRATION ================ 73591.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73591.9 LDB: Largest compute 2632 load 0.043103 is 13.0% of average load 0.331516 LDB: Average compute 0.012488 is 3.8% of average load 0.331516 LDB: TIME 73591.9 LOAD: AVG 0.331516 MAX 0.364405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73591.9 LOAD: AVG 0.331516 MAX 0.364405 PROXIES: TOTAL 1076 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73591.9 LOAD: AVG 0.331516 MAX 0.350719 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73591.9 LDB: =============== DONE WITH MIGRATION ================ 73591.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46286000 -84.5319 190.169 -52.1659 190.169 353.884 147.795 -52.1659 147.795 303.965 GPRESSURE: 46286000 -111.278 260.784 -147.017 225.893 448.144 158.7 -19.996 226.034 353.56 PRESSAVG: 46286000 -23.1194 -61.768 27.6634 -61.768 60.3743 99.4919 27.6634 99.4919 -8.46563 GPRESSAVG: 46286000 -24.0844 -63.7068 26.2316 -60.9633 59.8633 100.37 28.059 98.9357 -9.03931 TIMING: 46286000 CPU: 73592.2, 0.00978281/step Wall: 73592.2, 0.00978281/step, 10.0926 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46286000 1959.7863 10258.8217 6920.8149 87.9165 -81256.5043 612.8478 0.0000 0.0000 24383.6974 -37032.6198 309.8712 -61416.3172 -36851.4347 310.1088 191.1057 230.1419 349734.5923 9.5964 8.9132 PRESSURE: 46286500 -157.662 165.011 37.4628 165.011 -651.806 159.939 37.4628 159.939 -156.206 GPRESSURE: 46286500 -145.858 122.337 34.3748 112.768 -477.053 143.501 -102.81 132.237 -270.762 PRESSAVG: 46286500 19.9579 6.23702 14.7177 6.23702 22.5463 -13.4208 14.7177 -13.4208 25.1662 GPRESSAVG: 46286500 20.4575 8.60899 16.0602 4.50409 22.2084 -14.512 13.9554 -16.6588 24.023 TIMING: 46286500 CPU: 73597.1, 0.00976829/step Wall: 73597.1, 0.00976829/step, 10.0763 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46286500 1943.6371 10401.4446 6926.7253 104.9417 -81474.7427 687.8605 0.0000 0.0000 24350.0874 -37060.0461 309.4441 -61410.1335 -36897.2216 310.7305 -321.8911 -297.8911 350902.7177 22.5568 22.2296 PRESSURE: 46287000 146.976 -106.696 34.3676 -106.696 136.461 149.238 34.3676 149.238 -217.203 GPRESSURE: 46287000 205.635 -47.0495 18.3975 -176.219 166.162 227.744 215.884 63.9639 -192.264 PRESSAVG: 46287000 -13.1379 -16.3271 -21.7499 -16.3271 -0.806651 18.0796 -21.7499 18.0796 -6.11538 GPRESSAVG: 46287000 -13.2013 -14.3477 -22.8243 -15.7232 -4.759 16.8873 -20.874 18.4674 -6.97939 TIMING: 46287000 CPU: 73602, 0.0096773/step Wall: 73602, 0.00967729/step, 9.98105 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46287000 1934.3198 10557.5360 6934.2080 83.2489 -81522.1627 492.3213 0.0000 0.0000 24602.0609 -36918.4679 312.6462 -61520.5288 -36734.6977 310.8140 22.0780 59.8445 348972.5803 -6.6866 -8.3132 LDB: ============= START OF LOAD BALANCING ============== 73607.1 LDB: ============== END OF LOAD BALANCING =============== 73607.1 LDB: =============== DONE WITH MIGRATION ================ 73607.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73607.5 LDB: Largest compute 142 load 0.043293 is 13.1% of average load 0.331684 LDB: Average compute 0.012482 is 3.8% of average load 0.331684 LDB: TIME 73607.5 LOAD: AVG 0.331684 MAX 0.356221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73607.5 LOAD: AVG 0.331684 MAX 0.356221 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73607.5 LOAD: AVG 0.331684 MAX 0.351004 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73607.5 LDB: =============== DONE WITH MIGRATION ================ 73607.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46287500 -217.062 -75.0455 -271.697 -75.0455 362.076 -133.376 -271.697 -133.376 316.334 GPRESSURE: 46287500 -97.0676 -56.1086 -313.424 -240.54 302.005 -116.007 -60.9262 -60.3945 325.975 PRESSAVG: 46287500 -10.6374 -42.9867 61.4338 -42.9867 -43.4584 18.3385 61.4338 18.3385 13.396 GPRESSAVG: 46287500 -11.226 -41.7113 60.687 -43.8205 -43.3032 17.2308 60.5805 17.9627 12.2552 TIMING: 46287500 CPU: 73606.8, 0.00968426/step Wall: 73606.8, 0.00968426/step, 9.9869 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46287500 1956.2384 10383.6904 6884.1214 102.8714 -81389.5257 600.8385 0.0000 0.0000 24515.7086 -36946.0570 311.5488 -61461.7657 -36770.4183 311.9168 153.7828 176.9706 349615.7484 -13.5666 -14.0913 PRESSURE: 46288000 11.6425 256.66 56.0954 256.66 -1.64359 262.32 56.0954 262.32 932.611 GPRESSURE: 46288000 49.5377 182.765 9.94463 256.544 132.219 191.544 98.0528 117.846 805.594 PRESSAVG: 46288000 5.85637 -31.3583 12.1299 -31.3583 -76.965 -32.5178 12.1299 -32.5178 -0.17903 GPRESSAVG: 46288000 8.08493 -33.464 11.959 -27.0693 -76.38 -33.6872 12.2772 -32.3728 0.862428 TIMING: 46288000 CPU: 73611.6, 0.00967672/step Wall: 73611.6, 0.00967672/step, 9.97778 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46288000 1946.9585 10382.0334 6892.2910 88.8823 -81496.9576 653.1854 0.0000 0.0000 24416.2845 -37117.3224 310.2853 -61533.6070 -36936.1618 310.3124 314.2032 329.1167 349294.9362 -23.7626 -22.4775 PRESSURE: 46288500 -324.065 -249.121 -205.314 -249.121 335.834 198.522 -205.314 198.522 -171.281 GPRESSURE: 46288500 -222.23 -288.898 -186.632 -271.587 242.396 281.343 -297.756 226.599 -119.02 PRESSAVG: 46288500 1.64506 -38.9776 -35.286 -38.9776 -19.1219 18.3498 -35.286 18.3498 11.75 GPRESSAVG: 46288500 0.821633 -40.0979 -34.6937 -41.3251 -18.7061 19.2356 -35.0178 17.4931 10.7787 TIMING: 46288500 CPU: 73616.5, 0.00970954/step Wall: 73616.5, 0.00970954/step, 10.0103 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46288500 1938.5456 10434.7417 6913.0929 93.5329 -81391.4318 563.4877 0.0000 0.0000 24341.7665 -37106.2645 309.3383 -61448.0310 -36937.3934 309.7160 -53.1708 -32.9511 349667.7014 -1.9089 -2.3686 LDB: ============= START OF LOAD BALANCING ============== 73622.6 LDB: ============== END OF LOAD BALANCING =============== 73622.6 LDB: =============== DONE WITH MIGRATION ================ 73622.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73622.9 LDB: Largest compute 2514 load 0.042842 is 13.0% of average load 0.330202 LDB: Average compute 0.012449 is 3.8% of average load 0.330202 LDB: TIME 73622.9 LOAD: AVG 0.330202 MAX 0.353933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73622.9 LOAD: AVG 0.330202 MAX 0.353933 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73622.9 LOAD: AVG 0.330202 MAX 0.349827 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73622.9 LDB: =============== DONE WITH MIGRATION ================ 73623 Info: useSync: 1 useProxySync: 0 PRESSURE: 46289000 302.13 311.485 3.4728 311.485 -3.6822 -451.102 3.4728 -451.102 232.283 GPRESSURE: 46289000 269.716 250.833 126.921 147.592 233.249 -211.83 -98.1008 -524.728 46.4095 PRESSAVG: 46289000 -40.6434 23.4155 -51.8984 23.4155 10.157 79.3207 -51.8984 79.3207 16.6747 GPRESSAVG: 46289000 -43.1466 25.116 -53.3871 25.134 10.1969 79.8273 -52.5024 79.5732 16.2511 TIMING: 46289000 CPU: 73621.3, 0.00969047/step Wall: 73621.3, 0.00969046/step, 9.98925 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46289000 1863.0288 10404.0266 6914.2597 103.6672 -81283.8952 546.3571 0.0000 0.0000 24237.2330 -37215.3227 308.0099 -61452.5558 -37049.4974 309.1458 176.9104 183.1248 350611.9854 -4.6039 -5.5662 PRESSURE: 46289500 193.487 90.135 187.753 90.135 108.924 -145.133 187.753 -145.133 352.354 GPRESSURE: 46289500 456.919 -41.9864 115.533 24.5875 96.6298 -27.2796 157.628 -201.725 197.691 PRESSAVG: 46289500 20.0662 5.37306 -39.7968 5.37306 -16.4666 -30.0634 -39.7968 -30.0634 3.04182 GPRESSAVG: 46289500 21.9176 6.52488 -38.6747 6.38967 -16.6876 -28.7876 -40.8462 -29.172 1.81719 TIMING: 46289500 CPU: 73626.2, 0.00977103/step Wall: 73626.2, 0.00977103/step, 10.071 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46289500 1888.4459 10270.4133 6865.5968 103.1073 -81591.0368 623.5937 0.0000 0.0000 24434.1260 -37405.7538 310.5121 -61839.8799 -37229.5075 308.4262 218.2550 250.4132 348202.5744 2.2138 2.3491 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 -543.762 257.332 -35.6478 257.332 -121.853 101.258 -35.6478 101.258 117.2 GPRESSURE: 46290000 -440.537 242.71 -33.3644 -85.0583 6.88688 245.084 74.2953 -80.3642 66.3686 PRESSAVG: 46290000 7.46235 -3.9774 27.7042 -3.9774 -17.5044 -0.214948 27.7042 -0.214948 17.211 GPRESSAVG: 46290000 6.92663 -3.55308 27.2334 -3.32467 -16.9814 -0.821985 30.6857 -0.218763 16.27 TIMING: 46290000 CPU: 73631.2, 0.00996621/step Wall: 73631.2, 0.00996621/step, 10.2707 hours remaining, 3951.738281 MB of memory 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 1902.7725 10382.7382 6902.2639 93.4535 -81585.0449 695.6602 0.0000 0.0000 24484.2421 -37123.9146 311.1489 -61608.1566 -36941.3743 309.6072 -182.8050 -122.4272 350097.0013 2.3896 2.0717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46290000 PRESSURE: 46290500 121.782 115.298 -388.805 115.298 260.411 -124.162 -388.805 -124.162 206.893 GPRESSURE: 46290500 62.286 -37.8267 -326.199 44.1412 342.81 -57.2089 -263.801 -201.829 244.84 PRESSAVG: 46290500 -23.4095 -11.156 2.72528 -11.156 -10.9353 7.24829 2.72528 7.24829 -0.384405 GPRESSAVG: 46290500 -25.0447 -11.6597 3.01242 -12.0576 -11.0938 6.12417 3.43964 7.77505 0.369761 TIMING: 46290500 CPU: 73636.1, 0.0096701/step Wall: 73636.1, 0.0096701/step, 9.96423 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46290500 1900.8024 10405.8783 6905.5628 95.6510 -81474.9093 615.7679 0.0000 0.0000 24365.5392 -37185.7077 309.6404 -61551.2468 -37018.8983 309.9511 196.3621 216.6454 348403.5643 -11.5764 -11.9229 LDB: ============= START OF LOAD BALANCING ============== 73638.2 LDB: ============== END OF LOAD BALANCING =============== 73638.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73638.2 LDB: ============= START OF LOAD BALANCING ============== 73638.6 LDB: Largest compute 2754 load 0.042831 is 12.9% of average load 0.331223 LDB: Average compute 0.012489 is 3.8% of average load 0.331223 LDB: TIME 73638.6 LOAD: AVG 0.331223 MAX 0.35663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73638.6 LOAD: AVG 0.331223 MAX 0.35663 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73638.6 LOAD: AVG 0.331223 MAX 0.35003 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73638.6 LDB: =============== DONE WITH MIGRATION ================ 73638.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46291000 -376.289 -147.76 261.098 -147.76 -70.4619 255.645 261.098 255.645 -287.532 GPRESSURE: 46291000 -311.485 -159.79 233.485 -142.08 -82.6002 320.615 259.596 23.7319 -289.155 PRESSAVG: 46291000 -32.637 -4.22564 -18.4118 -4.22564 37.1038 -14.6272 -18.4118 -14.6272 -18.5932 GPRESSAVG: 46291000 -34.172 -3.03999 -19.0324 -5.61571 36.3069 -12.856 -22.1951 -17.3722 -19.571 TIMING: 46291000 CPU: 73640.9, 0.00970289/step Wall: 73640.9, 0.00970289/step, 9.99667 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46291000 1929.4126 10518.0739 6887.2534 81.0651 -81488.0935 510.2635 0.0000 0.0000 24423.4090 -37138.6159 310.3759 -61562.0249 -36955.9509 309.8814 -244.7610 -227.7469 348683.0490 -4.7088 -5.8120 PRESSURE: 46291500 -168.664 -67.3948 195.387 -67.3948 117.411 -417.891 195.387 -417.891 -207.177 GPRESSURE: 46291500 -78.0569 -120.857 156.967 83.4741 180.153 -357.869 142.511 -387.894 -275.561 PRESSAVG: 46291500 19.3665 14.0096 13.1136 14.0096 35.7738 -65.0792 13.1136 -65.0792 0.380974 GPRESSAVG: 46291500 22.1277 11.9028 12.9459 14.8755 34.1895 -66.992 13.0838 -65.6612 0.273328 TIMING: 46291500 CPU: 73645.8, 0.00973853/step Wall: 73645.8, 0.00973853/step, 10.032 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46291500 1856.5062 10436.9768 6854.2100 87.0282 -81384.4726 488.2649 0.0000 0.0000 24370.2019 -37291.2846 309.6997 -61661.4865 -37115.0596 309.0523 -86.1432 -57.8216 349744.3628 18.5071 18.8635 PRESSURE: 46292000 -252.719 15.3701 -202.452 15.3701 -154.275 -50.5958 -202.452 -50.5958 670.78 GPRESSURE: 46292000 -187.316 116.041 -151.751 64.4883 -169.52 -34.77 -286.942 -101.326 646.709 PRESSAVG: 46292000 4.48412 -4.64151 -13.7017 -4.64151 -12.3091 63.0412 -13.7017 63.0412 21.5806 GPRESSAVG: 46292000 4.84332 -5.95693 -14.3751 -4.10721 -12.4182 64.2844 -15.1363 63.7891 21.3729 TIMING: 46292000 CPU: 73650.7, 0.00978045/step Wall: 73650.7, 0.00978045/step, 10.0739 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46292000 1990.3190 10418.0866 6950.6216 103.0584 -81525.5583 571.7574 0.0000 0.0000 24086.0254 -37405.6898 306.0883 -61491.7153 -37232.4611 309.2006 87.9285 96.6244 350396.2987 4.5852 4.5993 LDB: ============= START OF LOAD BALANCING ============== 73653.8 LDB: ============== END OF LOAD BALANCING =============== 73653.8 LDB: =============== DONE WITH MIGRATION ================ 73653.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73654.2 LDB: Largest compute 2503 load 0.043940 is 13.3% of average load 0.330590 LDB: Average compute 0.012444 is 3.8% of average load 0.330590 LDB: TIME 73654.2 LOAD: AVG 0.33059 MAX 0.360008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73654.2 LOAD: AVG 0.33059 MAX 0.360008 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73654.2 LOAD: AVG 0.33059 MAX 0.348833 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73654.2 LDB: =============== DONE WITH MIGRATION ================ 73654.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46292500 560.972 -178.621 -81.0995 -178.621 164.83 103.782 -81.0995 103.782 -310.029 GPRESSURE: 46292500 490.097 -112.792 -191.477 -269.505 239.747 56.5683 118.321 109.721 -246.642 PRESSAVG: 46292500 30.3489 -6.9988 -6.49753 -6.9988 -26.6366 0.351286 -6.49753 0.351286 -9.65 GPRESSAVG: 46292500 28.7045 -7.46922 -6.64078 -8.85899 -27.8946 -0.65137 -4.17133 -1.20364 -9.77311 TIMING: 46292500 CPU: 73655.5, 0.00972901/step Wall: 73655.5, 0.00972901/step, 10.0195 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46292500 1843.1545 10522.6182 6872.4918 85.6104 -81549.7554 615.0560 0.0000 0.0000 24422.6493 -37188.1751 310.3662 -61610.8244 -37010.7874 309.1155 138.5907 161.0673 350480.6430 -1.9792 -2.9877 PRESSURE: 46293000 38.2993 215.96 -193.646 215.96 175.06 208.357 -193.646 208.357 -2.77538 GPRESSURE: 46293000 26.3037 218.393 -287.347 221.13 149.866 276.749 -63.6288 4.7132 59.0285 PRESSAVG: 46293000 59.6188 -76.8506 -1.07634 -76.8506 -79.6945 -17.0648 -1.07634 -17.0648 8.31958 GPRESSAVG: 46293000 59.0887 -77.4696 -2.13053 -77.7797 -79.6871 -16.9408 -1.10908 -17.1869 7.90949 TIMING: 46293000 CPU: 73660.4, 0.00968087/step Wall: 73660.4, 0.00968087/step, 9.9686 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46293000 1875.4973 10488.1267 6885.0442 96.1476 -81677.4250 723.0026 0.0000 0.0000 24393.6268 -37215.9798 309.9974 -61609.6066 -37042.1598 309.1086 70.1945 78.3995 350251.1140 -3.9187 -4.2296 PRESSURE: 46293500 123.177 -163.66 -124.758 -163.66 -163.237 168.699 -124.758 168.699 -321.493 GPRESSURE: 46293500 89.7672 -177.061 -194.564 -6.11019 -10.3141 170.786 -154.709 273.782 -356.769 PRESSAVG: 46293500 42.0224 -39.5193 -39.7884 -39.5193 -45.7929 34.7572 -39.7884 34.7572 6.33609 GPRESSAVG: 46293500 40.0405 -39.764 -39.5248 -36.7377 -45.6593 36.4426 -39.6942 33.2544 6.88875 TIMING: 46293500 CPU: 73665.2, 0.00974342/step Wall: 73665.2, 0.00974342/step, 10.0317 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46293500 1901.6427 10383.2127 6938.8606 98.5387 -81456.2417 594.9293 0.0000 0.0000 24486.2801 -37052.7776 311.1748 -61539.0577 -36876.5545 309.6887 -120.5176 -92.4388 350436.1557 0.8552 0.4233 LDB: ============= START OF LOAD BALANCING ============== 73669.4 LDB: ============== END OF LOAD BALANCING =============== 73669.4 LDB: =============== DONE WITH MIGRATION ================ 73669.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73669.8 LDB: Largest compute 2629 load 0.045016 is 13.6% of average load 0.330759 LDB: Average compute 0.012453 is 3.8% of average load 0.330759 LDB: TIME 73669.8 LOAD: AVG 0.330759 MAX 0.354934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73669.8 LOAD: AVG 0.330759 MAX 0.354934 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73669.8 LOAD: AVG 0.330759 MAX 0.350267 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73669.8 LDB: =============== DONE WITH MIGRATION ================ 73669.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46294000 11.0325 -123.842 -41.411 -123.842 -377.242 316.034 -41.411 316.034 -117.018 GPRESSURE: 46294000 -166.026 -202.8 102.281 -423.477 -249.413 350.693 56.3139 222.12 -7.12098 PRESSAVG: 46294000 18.9654 4.96944 8.81151 4.96944 43.0333 17.6423 8.81151 17.6423 -11.192 GPRESSAVG: 46294000 19.3375 6.00941 8.99964 4.4253 44.0112 17.3676 6.32136 14.6594 -12.4908 TIMING: 46294000 CPU: 73670.1, 0.00974727/step Wall: 73670.1, 0.00974727/step, 10.0343 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46294000 1886.9358 10277.6663 6911.6915 91.3186 -81341.5852 552.4270 0.0000 0.0000 24386.9897 -37234.5564 309.9130 -61621.5461 -37049.7497 309.2746 -161.0761 -140.8533 350367.5145 16.9356 16.9526 PRESSURE: 46294500 -695.683 50.117 -16.0134 50.117 -90.4536 29.9276 -16.0134 29.9276 -78.1989 GPRESSURE: 46294500 -602.648 -64.0528 9.43562 156.631 16.2091 -21.2792 -55.0973 202.697 -228.365 PRESSAVG: 46294500 15.2302 37.1255 21.8813 37.1255 -10.044 7.67697 21.8813 7.67697 0.317927 GPRESSAVG: 46294500 15.7439 38.421 22.1342 38.1965 -11.2362 7.51674 22.8744 7.94525 1.54723 TIMING: 46294500 CPU: 73675, 0.00972492/step Wall: 73675, 0.00972492/step, 10.0099 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46294500 1854.0202 10297.7757 6895.9181 95.2043 -81210.1244 336.0498 0.0000 0.0000 24587.9807 -37143.1757 312.4673 -61731.1563 -36962.4565 309.4765 -288.1119 -271.6012 352306.9337 1.8347 2.0183 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 128.407 -265.424 -139.823 -265.424 167.149 -70.5775 -139.823 -70.5775 493.719 GPRESSURE: 46295000 223.653 -283.401 -126.625 -179.362 51.0619 -84.4328 -97.04 42.4374 569.542 PRESSAVG: 46295000 -22.619 -5.03854 76.1273 -5.03854 0.398447 -39.6232 76.1273 -39.6232 -23.1146 GPRESSAVG: 46295000 -22.771 -4.16385 75.7772 -5.81963 1.03586 -39.0659 76.163 -41.1553 -25.9729 TIMING: 46295000 CPU: 73679.9, 0.00980886/step Wall: 73679.9, 0.00980886/step, 10.095 hours remaining, 3951.738281 MB of memory 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 1912.4851 10488.4820 6917.4938 86.6783 -81245.2670 659.6025 0.0000 0.0000 24275.4231 -36905.1021 308.4952 -61180.5253 -36728.6513 310.5818 263.0916 281.4190 351057.4332 -15.1117 -15.9027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46295000 LDB: ============= START OF LOAD BALANCING ============== 73685 LDB: ============== END OF LOAD BALANCING =============== 73685 LDB: =============== DONE WITH MIGRATION ================ 73685 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73685.4 LDB: Largest compute 132 load 0.044404 is 13.4% of average load 0.330391 LDB: Average compute 0.012393 is 3.8% of average load 0.330391 LDB: TIME 73685.4 LOAD: AVG 0.330391 MAX 0.355587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73685.4 LOAD: AVG 0.330391 MAX 0.355587 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73685.4 LOAD: AVG 0.330391 MAX 0.34929 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73685.4 LDB: =============== DONE WITH MIGRATION ================ 73685.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46295500 69.8227 246.916 -394.287 246.916 -146.059 342.406 -394.287 342.406 -10.2642 GPRESSURE: 46295500 35.9841 166.891 -334.789 306.8 -163.061 259.171 -486.252 327.585 91.2175 PRESSAVG: 46295500 7.42384 -16.4454 -5.96358 -16.4454 -30.9596 17.2527 -5.96358 17.2527 -32.9882 GPRESSAVG: 46295500 7.36592 -18.0425 -5.90639 -15.1503 -30.3684 17.3742 -7.55379 19.1691 -32.605 TIMING: 46295500 CPU: 73684.8, 0.00977542/step Wall: 73684.8, 0.00977542/step, 10.0592 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46295500 1923.1209 10486.3699 6868.8640 85.4115 -81347.8508 418.0362 0.0000 0.0000 24604.9094 -36961.1389 312.6824 -61566.0483 -36777.9930 311.3814 -28.8334 -11.9531 351818.2665 -18.8413 -18.5358 PRESSURE: 46296000 37.9715 -38.7 494.957 -38.7 -252.775 -151.259 494.957 -151.259 190.517 GPRESSURE: 46296000 149.034 -58.902 308.453 -95.2416 -176.019 -24.9246 570.91 -115.696 55.1222 PRESSAVG: 46296000 3.58205 -21.4804 57.588 -21.4804 -10.7217 54.0782 57.588 54.0782 -20.479 GPRESSAVG: 46296000 3.73665 -22.5428 55.9303 -22.5725 -9.74532 54.9976 59.3116 54.521 -20.2317 TIMING: 46296000 CPU: 73689.7, 0.00977069/step Wall: 73689.7, 0.00977069/step, 10.053 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46296000 1860.7150 10477.5137 6881.5184 94.2679 -81374.7298 678.3240 0.0000 0.0000 24309.5573 -37072.8334 308.9290 -61382.3908 -36895.2538 310.4614 -8.0953 9.3789 351925.1414 -9.2062 -8.7468 PRESSURE: 46296500 -258.283 -36.9306 103.227 -36.9306 258.039 -164.055 103.227 -164.055 -122.494 GPRESSURE: 46296500 -278.766 -41.3466 -11.7782 90.0506 322.664 16.6879 294.592 -160.254 -116.43 PRESSAVG: 46296500 37.9524 -5.54878 10.0437 -5.54878 -9.49178 -5.02464 10.0437 -5.02464 -24.7705 GPRESSAVG: 46296500 37.263 -5.6353 9.70242 -5.14354 -10.5274 -3.39973 8.93828 -4.74925 -24.074 TIMING: 46296500 CPU: 73694.5, 0.00977275/step Wall: 73694.5, 0.00977274/step, 10.0537 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46296500 1937.6482 10439.5225 6851.9921 88.8243 -81215.5423 484.4448 0.0000 0.0000 24481.2747 -36931.8357 311.1112 -61413.1104 -36747.3072 309.7267 -40.9126 -24.1775 350775.5630 1.2300 0.8872 LDB: ============= START OF LOAD BALANCING ============== 73700.6 LDB: ============== END OF LOAD BALANCING =============== 73700.6 LDB: =============== DONE WITH MIGRATION ================ 73700.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73701 LDB: Largest compute 139 load 0.044778 is 13.6% of average load 0.329196 LDB: Average compute 0.012433 is 3.8% of average load 0.329196 LDB: TIME 73701 LOAD: AVG 0.329196 MAX 0.358844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73701 LOAD: AVG 0.329196 MAX 0.358844 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73701 LOAD: AVG 0.329196 MAX 0.348288 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73701 LDB: =============== DONE WITH MIGRATION ================ 73701 Info: useSync: 1 useProxySync: 0 PRESSURE: 46297000 177.243 250.429 15.2087 250.429 570.859 -147.498 15.2087 -147.498 197.815 GPRESSURE: 46297000 233.832 232.555 -33.9689 -29.8461 494.931 -159.473 159.382 -84.0667 273.327 PRESSAVG: 46297000 82.7373 -74.5893 -2.48963 -74.5893 -25.8738 16.0018 -2.48963 16.0018 -7.68241 GPRESSAVG: 46297000 81.0994 -75.7835 -1.72912 -75.9424 -26.6532 15.6094 -4.35005 15.339 -6.28323 TIMING: 46297000 CPU: 73699.4, 0.00979192/step Wall: 73699.4, 0.00979192/step, 10.0721 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46297000 1895.7292 10477.9028 6861.6322 90.2146 -81442.1384 749.1999 0.0000 0.0000 24318.8512 -37048.6085 309.0471 -61367.4598 -36871.7939 309.2674 315.3059 334.0299 349127.1080 16.3937 16.0543 PRESSURE: 46297500 -650.059 117.651 254.771 117.651 -145.824 11.6309 254.771 11.6309 226.583 GPRESSURE: 46297500 -599.815 141.459 233.965 203.574 -65.3465 32.2109 134.516 0.198667 216.825 PRESSAVG: 46297500 48.1089 -31.5135 -73.659 -31.5135 -30.3524 16.0123 -73.659 16.0123 19.6418 GPRESSAVG: 46297500 48.8115 -32.4019 -72.798 -31.8679 -31.9425 15.2253 -75.7084 17.9397 19.1368 TIMING: 46297500 CPU: 73704.3, 0.00974565/step Wall: 73704.3, 0.00974565/step, 10.0231 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46297500 1872.8343 10492.5337 6872.1763 95.0913 -81082.3175 366.8822 0.0000 0.0000 24383.0964 -36999.7033 309.8636 -61382.7997 -36821.3420 309.9872 -189.7668 -149.4453 350486.4247 12.4661 12.0019 PRESSURE: 46298000 1.98662 -95.9787 -97.8066 -95.9787 -94.6509 -250.81 -97.8066 -250.81 288.615 GPRESSURE: 46298000 9.58114 -75.1283 -150.188 -123.272 -83.5149 -220.321 -42.5409 -219.863 352.908 PRESSAVG: 46298000 64.1578 -20.7101 -27.9962 -20.7101 -16.0915 -17.4585 -27.9962 -17.4585 -12.9505 GPRESSAVG: 46298000 62.1376 -21.2667 -26.3188 -18.8091 -15.0094 -16.0534 -28.7352 -17.6074 -13.5305 TIMING: 46298000 CPU: 73709.2, 0.0097118/step Wall: 73709.2, 0.0097118/step, 9.98697 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46298000 1849.8492 10411.4811 6908.9046 87.0011 -81467.1954 766.5327 0.0000 0.0000 24386.3003 -37057.1264 309.9043 -61443.4267 -36880.0963 309.3417 65.3170 92.9915 351289.6921 11.7053 11.1992 PRESSURE: 46298500 270.201 395.43 -129.11 395.43 312.375 -2.01683 -129.11 -2.01683 330.645 GPRESSURE: 46298500 268.858 285.555 -192.063 396.917 398.984 -75.6554 80.2409 -6.83337 337.727 PRESSAVG: 46298500 -22.8755 -23.0406 -7.75231 -23.0406 29.8523 1.50337 -7.75231 1.50337 2.9537 GPRESSAVG: 46298500 -23.0842 -23.3953 -6.953 -21.7379 30.5098 1.51378 -7.12716 0.673256 3.44642 TIMING: 46298500 CPU: 73714, 0.00975785/step Wall: 73714, 0.00975785/step, 10.033 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46298500 1921.2629 10539.9673 6930.3577 88.2484 -81429.1576 715.1539 0.0000 0.0000 24143.3227 -37090.8448 306.8165 -61234.1675 -36913.9718 309.4928 304.4068 335.1899 350879.6492 3.3102 3.6240 LDB: ============= START OF LOAD BALANCING ============== 73716.2 LDB: ============== END OF LOAD BALANCING =============== 73716.2 LDB: =============== DONE WITH MIGRATION ================ 73716.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73716.6 LDB: Largest compute 2607 load 0.042356 is 12.9% of average load 0.328682 LDB: Average compute 0.012407 is 3.8% of average load 0.328682 LDB: TIME 73716.6 LOAD: AVG 0.328682 MAX 0.361094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73716.6 LOAD: AVG 0.328682 MAX 0.361094 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73716.6 LOAD: AVG 0.328682 MAX 0.347948 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73716.6 LDB: =============== DONE WITH MIGRATION ================ 73716.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46299000 -196.682 -59.2832 23.7285 -59.2832 96.7148 -93.317 23.7285 -93.317 -524.743 GPRESSURE: 46299000 -153.788 26.125 81.6087 -33.4957 -41.5064 -144.197 -118.857 -22.1456 -385.035 PRESSAVG: 46299000 36.6285 -26.6704 -40.2229 -26.6704 -46.6958 53.3784 -40.2229 53.3784 0.0612138 GPRESSAVG: 46299000 36.6788 -24.8565 -40.5867 -26.0811 -46.4535 51.5957 -39.129 54.6557 0.760958 TIMING: 46299000 CPU: 73718.9, 0.00977202/step Wall: 73718.9, 0.00977202/step, 10.0462 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46299000 1870.6610 10487.4690 6948.7257 91.9524 -81042.2971 291.4738 0.0000 0.0000 24250.8332 -37101.1819 308.1827 -61352.0151 -36929.9976 309.8464 -208.2369 -193.4432 351453.9161 -3.3354 -3.0046 PRESSURE: 46299500 333.753 -160.55 215.101 -160.55 -232.187 136.587 215.101 136.587 93.0227 GPRESSURE: 46299500 161.21 88.8557 397.846 -114.195 -31.0654 98.2079 273.892 -182.189 175.897 PRESSAVG: 46299500 -26.4782 -77.9093 -4.42245 -77.9093 34.1989 35.9027 -4.42245 35.9027 0.397521 GPRESSAVG: 46299500 -25.6828 -79.9558 -3.45878 -77.0953 34.8299 37.7966 -4.70789 36.2607 0.442785 TIMING: 46299500 CPU: 73723.8, 0.00981715/step Wall: 73723.8, 0.00981715/step, 10.0912 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46299500 1896.3675 10352.0156 6951.4818 86.4013 -81539.7764 751.6540 0.0000 0.0000 24490.4415 -37011.4147 311.2277 -61501.8562 -36833.3603 309.2445 64.8627 102.0139 350160.7982 2.7061 3.1966 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 -420.514 -77.8367 306.27 -77.8367 -505.515 270.341 306.27 270.341 78.9471 GPRESSURE: 46300000 -352.91 -28.2863 351.495 -188.986 -542.824 230.762 195.589 210.015 162.667 PRESSAVG: 46300000 53.6812 -42.4035 65.751 -42.4035 -26.9378 19.3808 65.751 19.3808 16.4729 GPRESSAVG: 46300000 53.5399 -41.78 64.2423 -41.8456 -27.9659 18.2392 65.4199 19.1329 15.9684 TIMING: 46300000 CPU: 73728.7, 0.00976338/step Wall: 73728.7, 0.00976338/step, 10.0346 hours remaining, 3951.738281 MB of memory 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 1948.8255 10395.4800 6923.3226 87.8661 -81513.5551 525.6422 0.0000 0.0000 24541.4216 -37090.9971 311.8756 -61632.4187 -36910.9938 310.8399 -282.3607 -244.3555 349850.7401 14.4054 13.8475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46300000 LDB: ============= START OF LOAD BALANCING ============== 73731.9 LDB: ============== END OF LOAD BALANCING =============== 73731.9 LDB: =============== DONE WITH MIGRATION ================ 73731.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73732.3 LDB: Largest compute 132 load 0.042700 is 13.0% of average load 0.329540 LDB: Average compute 0.012475 is 3.8% of average load 0.329540 LDB: TIME 73732.3 LOAD: AVG 0.32954 MAX 0.359818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73732.3 LOAD: AVG 0.32954 MAX 0.359818 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73732.3 LOAD: AVG 0.32954 MAX 0.347728 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73732.3 LDB: =============== DONE WITH MIGRATION ================ 73732.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46300500 -185.411 154.054 0.713965 154.054 73.1333 64.4206 0.713966 64.4206 591.69 GPRESSURE: 46300500 -192.142 -9.09268 46.7163 213.96 33.9798 43.8553 -14.8046 214.619 668.286 PRESSAVG: 46300500 22.6695 -40.9355 -5.78729 -40.9355 -28.9562 -23.6907 -5.78729 -23.6907 11.69 GPRESSAVG: 46300500 21.951 -41.3869 -4.77764 -44.1354 -26.7047 -26.2099 -5.81455 -21.9647 12.6602 TIMING: 46300500 CPU: 73733.6, 0.009814/step Wall: 73733.6, 0.009814/step, 10.0852 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46300500 1902.7329 10423.8453 6890.9957 79.1114 -81519.4719 676.8902 0.0000 0.0000 24395.2109 -37150.6855 310.0175 -61545.8964 -36977.5345 309.9319 159.8043 170.0414 349833.9937 1.8011 2.6355 PRESSURE: 46301000 -43.4125 153.218 153.91 153.218 -117.183 45.626 153.91 45.626 76.6067 GPRESSURE: 46301000 -114.121 70.988 95.4123 341.91 -72.8085 156.401 188.172 -78.8395 98.0042 PRESSAVG: 46301000 38.4417 -58.7407 31.6887 -58.7407 -38.5176 2.55164 31.6887 2.55164 -28.4169 GPRESSAVG: 46301000 37.9614 -58.8257 32.5918 -57.1726 -38.1931 3.2111 32.8501 -1.1493 -27.6672 TIMING: 46301000 CPU: 73738.6, 0.00984894/step Wall: 73738.6, 0.00984894/step, 10.1198 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46301000 1899.8640 10466.2495 6937.5852 102.2779 -81245.3652 408.5630 0.0000 0.0000 24283.3427 -37147.4829 308.5959 -61430.8256 -36976.7374 310.2853 -27.9964 -29.6419 351374.4654 -9.4976 -9.2996 PRESSURE: 46301500 184.556 499.884 128.667 499.884 -204.831 -67.6709 128.667 -67.6709 -505.875 GPRESSURE: 46301500 112.881 368.25 194.942 459.251 -13.3685 -27.4928 52.2731 53.2133 -538.196 PRESSAVG: 46301500 5.60872 -38.0957 36.0239 -38.0957 -6.85382 21.5392 36.0239 21.5392 -1.52348 GPRESSAVG: 46301500 4.51833 -37.3479 37.9524 -38.312 -6.9342 21.994 34.0654 23.824 -0.209536 TIMING: 46301500 CPU: 73743.4, 0.00978383/step Wall: 73743.4, 0.00978383/step, 10.0515 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46301500 1945.0242 10379.1903 6867.3684 90.2234 -81530.4639 635.6187 0.0000 0.0000 24642.4872 -36970.5516 313.1599 -61613.0388 -36789.4466 310.4599 -175.3833 -146.2278 350147.2073 -0.9229 -0.8751 LDB: ============= START OF LOAD BALANCING ============== 73747.6 LDB: ============== END OF LOAD BALANCING =============== 73747.6 LDB: =============== DONE WITH MIGRATION ================ 73747.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73748 LDB: Largest compute 2779 load 0.042485 is 12.8% of average load 0.330830 LDB: Average compute 0.012493 is 3.8% of average load 0.330830 LDB: TIME 73748 LOAD: AVG 0.33083 MAX 0.355337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73748 LOAD: AVG 0.33083 MAX 0.355337 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73748 LOAD: AVG 0.33083 MAX 0.349976 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73748 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73748 PRESSURE: 46302000 91.2149 95.2085 -92.8957 95.2085 -199.254 -239.3 -92.8957 -239.3 454.164 GPRESSURE: 46302000 221.937 38.367 -109.728 93.8184 -46.3086 -183.631 -243.997 -168.965 171.718 PRESSAVG: 46302000 22.7215 -36.1209 14.649 -36.1209 -46.3367 38.0952 14.649 38.0952 -14.5175 GPRESSAVG: 46302000 23.7004 -35.5779 12.1548 -36.4031 -47.6728 37.4143 14.1908 39.4087 -16.0135 TIMING: 46302000 CPU: 73748.3, 0.00978294/step Wall: 73748.3, 0.00978294/step, 10.0492 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46302000 1885.9588 10515.9612 6918.5179 94.2294 -81591.3089 721.8178 0.0000 0.0000 24370.7050 -37084.1189 309.7061 -61454.8239 -36916.4333 311.1341 115.3750 115.7824 349490.8789 -12.7109 -13.3286 PRESSURE: 46302500 -294.898 349.099 -94.6645 349.099 -193.478 -79.2305 -94.6645 -79.2305 152.386 GPRESSURE: 46302500 -414.947 327.228 -193.529 377.559 46.1313 -140.902 -105.385 2.72689 95.5745 PRESSAVG: 46302500 -32.2028 -57.7117 -86.7909 -57.7117 3.4855 40.1726 -86.7909 40.1726 2.66236 GPRESSAVG: 46302500 -30.7743 -57.5447 -84.5197 -58.2078 3.76515 37.9612 -87.2267 38.9086 1.79559 TIMING: 46302500 CPU: 73753.2, 0.00978718/step Wall: 73753.2, 0.00978719/step, 10.0523 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46302500 1861.5111 10552.7323 6955.9626 103.8758 -81390.4236 629.6657 0.0000 0.0000 24546.6279 -36740.0481 311.9417 -61286.6760 -36555.6483 310.7843 -111.9965 -91.0804 351578.1451 -8.6850 -8.4045 PRESSURE: 46303000 -353.284 -338.435 371.651 -338.435 -149.184 137.832 371.651 137.832 -472.832 GPRESSURE: 46303000 -389.487 -345.368 349.501 -247.495 -153.554 216.018 298.055 45.0369 -413.142 PRESSAVG: 46303000 -42.6065 -55.8577 -14.1765 -55.8577 -15.1837 14.1657 -14.1765 14.1657 7.34973 GPRESSAVG: 46303000 -42.2495 -55.6354 -15.1418 -54.1661 -15.8053 14.6594 -13.9389 13.5538 7.75515 TIMING: 46303000 CPU: 73758.1, 0.00964234/step Wall: 73758.1, 0.00964234/step, 9.90215 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46303000 1956.7312 10499.3870 6979.8789 100.0691 -81475.2814 486.1710 0.0000 0.0000 24479.9335 -36973.1106 311.0942 -61453.0441 -36799.7093 312.0079 -325.1003 -318.7279 351295.9609 -16.8135 -16.7665 LDB: ============= START OF LOAD BALANCING ============== 73763.1 LDB: ============== END OF LOAD BALANCING =============== 73763.1 LDB: =============== DONE WITH MIGRATION ================ 73763.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73763.5 LDB: Largest compute 2504 load 0.040924 is 12.4% of average load 0.330248 LDB: Average compute 0.012425 is 3.8% of average load 0.330248 LDB: TIME 73763.5 LOAD: AVG 0.330248 MAX 0.355762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73763.5 LOAD: AVG 0.330248 MAX 0.355762 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73763.5 LOAD: AVG 0.330248 MAX 0.349363 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73763.5 LDB: =============== DONE WITH MIGRATION ================ 73763.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46303500 -108.516 -10.1048 -507.46 -10.1048 -293.799 14.5003 -507.46 14.5003 304.476 GPRESSURE: 46303500 -20.0006 -24.0751 -453.811 111.525 -283.21 116.595 -372.703 6.28705 267.286 PRESSAVG: 46303500 -43.3807 -42.7843 -15.3322 -42.7843 23.73 -24.896 -15.3322 -24.896 9.74129 GPRESSAVG: 46303500 -43.4468 -42.4963 -13.8311 -43.0049 22.5088 -24.8995 -16.8258 -24.8344 9.77778 TIMING: 46303500 CPU: 73762.9, 0.00972243/step Wall: 73762.9, 0.00972243/step, 9.98304 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46303500 1948.7911 10483.8854 6922.2143 82.4907 -81358.6407 632.8411 0.0000 0.0000 24329.9222 -36958.4960 309.1878 -61288.4182 -36783.6219 310.3118 -32.6128 -11.9751 350506.0150 -3.3031 -3.7201 PRESSURE: 46304000 86.7419 1.1067 72.7778 1.1067 -85.7175 -90.7006 72.7778 -90.7006 -610.776 GPRESSURE: 46304000 -77.5989 -46.4764 97.8721 -64.5039 22.9377 -38.4507 128.415 -169.935 -514.111 PRESSAVG: 46304000 28.1797 44.7655 -92.3999 44.7655 -16.0456 12.2243 -92.3999 12.2243 14.7211 GPRESSAVG: 46304000 26.1319 44.9104 -92.4127 44.9911 -16.5836 12.8118 -92.7241 11.9136 15.5598 TIMING: 46304000 CPU: 73767.8, 0.00972561/step Wall: 73767.8, 0.00972561/step, 9.98496 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46304000 1913.0625 10545.4407 6954.5977 83.7371 -81108.2248 470.2059 0.0000 0.0000 24359.0491 -36782.1318 309.5580 -61141.1809 -36609.9731 310.6231 -203.2504 -189.5909 350453.0279 8.9517 8.3693 PRESSURE: 46304500 -569.876 202.629 -167.089 202.629 -389.09 -450.569 -167.089 -450.569 73.4763 GPRESSURE: 46304500 -657.209 169.188 -90.4953 239.766 -307.505 -300.565 -246.844 -499.914 112.808 PRESSAVG: 46304500 49.9278 2.01745 -12.5978 2.01745 -34.6181 30.3949 -12.5978 30.3949 -3.77931 GPRESSAVG: 46304500 47.6752 2.84362 -12.1335 1.87496 -35.7783 29.0988 -12.1939 33.2923 -5.0212 TIMING: 46304500 CPU: 73772.7, 0.00975789/step Wall: 73772.7, 0.00975789/step, 10.0167 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46304500 1936.9093 10467.7679 6875.9453 86.0361 -81268.9047 437.4564 0.0000 0.0000 24449.2962 -37015.4935 310.7048 -61464.7897 -36834.6429 311.6110 -295.1630 -283.9685 351052.4086 3.8435 2.2919 LDB: ============= START OF LOAD BALANCING ============== 73778.7 LDB: ============== END OF LOAD BALANCING =============== 73778.7 LDB: =============== DONE WITH MIGRATION ================ 73778.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73779.1 LDB: Largest compute 2632 load 0.043607 is 13.3% of average load 0.328758 LDB: Average compute 0.012461 is 3.8% of average load 0.328758 LDB: TIME 73779.1 LOAD: AVG 0.328758 MAX 0.358094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73779.1 LOAD: AVG 0.328758 MAX 0.358094 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73779.1 LOAD: AVG 0.328758 MAX 0.348041 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73779.1 LDB: =============== DONE WITH MIGRATION ================ 73779.1 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 -284.322 99.7905 -174.429 99.7905 -232.73 134.093 -174.429 134.093 367.751 GPRESSURE: 46305000 -197.837 166.193 -118.53 109.378 -100.758 116.707 -275.463 80.4078 310.65 PRESSAVG: 46305000 7.48924 22.993 -30.6667 22.993 73.7086 -2.0469 -30.6667 -2.0469 12.567 GPRESSAVG: 46305000 4.3781 25.7369 -29.0595 21.8265 72.8322 -1.89148 -31.494 -2.01617 10.7071 TIMING: 46305000 CPU: 73777.6, 0.00991209/step Wall: 73777.6, 0.00991209/step, 10.1737 hours remaining, 3951.738281 MB of memory 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 1865.3043 10576.0079 6837.5195 96.1957 -81350.4990 521.4675 0.0000 0.0000 24471.2325 -36982.7716 310.9836 -61454.0041 -36805.0718 310.7221 -49.7670 4.0185 349516.8097 31.2550 29.3058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46305000 PRESSURE: 46305500 77.5441 22.2832 -132.87 22.2832 -6.57053 180.243 -132.87 180.243 -527.449 GPRESSURE: 46305500 68.3184 -49.9283 -134.674 86.4407 -16.7034 226.894 -162.471 71.1925 -431.736 PRESSAVG: 46305500 33.2257 38.1272 -61.4065 38.1272 6.43114 15.7387 -61.4065 15.7387 -9.00864 GPRESSAVG: 46305500 31.0356 38.4927 -62.1731 37.8759 6.10279 15.1313 -60.957 14.7148 -9.25366 TIMING: 46305500 CPU: 73782.5, 0.00973481/step Wall: 73782.5, 0.00973481/step, 9.99035 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46305500 1968.6539 10414.6014 6876.8038 86.7340 -81246.2247 456.2043 0.0000 0.0000 24557.7930 -36885.4342 312.0836 -61443.2272 -36704.6881 310.6035 -152.1585 -126.7070 350665.8668 10.2161 9.2949 PRESSURE: 46306000 -216.502 64.4773 -75.8715 64.4773 -151.842 150.693 -75.8715 150.693 -795.983 GPRESSURE: 46306000 -158.582 3.95683 -120.325 202.327 -205.618 72.6534 -167.508 117.706 -727.279 PRESSAVG: 46306000 44.7151 -6.56706 -35.2147 -6.56706 -40.9068 -24.0207 -35.2147 -24.0207 -6.64488 GPRESSAVG: 46306000 47.9452 -7.26173 -35.0937 -9.33159 -40.4028 -24.5849 -33.5531 -24.9475 -7.56628 TIMING: 46306000 CPU: 73787.3, 0.00965359/step Wall: 73787.3, 0.00965359/step, 9.90566 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46306000 1905.6307 10372.8058 6875.5421 91.7171 -81327.7900 677.4560 0.0000 0.0000 24497.4680 -36907.1703 311.3170 -61404.6383 -36717.0488 310.4266 -388.1089 -363.8263 351902.1082 -0.9455 -0.0080 PRESSURE: 46306500 -471.487 -46.831 -120.851 -46.831 -313.661 255.734 -120.851 255.734 -639.809 GPRESSURE: 46306500 -509.517 63.5037 -116.524 40.1777 -389.773 233.328 -107.102 338.756 -519.342 PRESSAVG: 46306500 47.7985 -62.3529 -22.0596 -62.3529 -31.3408 -5.02787 -22.0596 -5.02787 -2.46561 GPRESSAVG: 46306500 45.3201 -63.8434 -22.3279 -60.9292 -30.3473 -4.82425 -23.8165 -3.33907 -2.38406 TIMING: 46306500 CPU: 73792.2, 0.00969884/step Wall: 73792.2, 0.00969884/step, 9.95074 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46306500 1905.7034 10532.6863 6901.8584 82.8256 -81425.3958 522.9169 0.0000 0.0000 24336.1162 -37143.2890 309.2665 -61479.4052 -36963.3013 310.2910 -474.9855 -472.8773 351471.6035 4.6640 4.1963 LDB: ============= START OF LOAD BALANCING ============== 73794.3 LDB: ============== END OF LOAD BALANCING =============== 73794.3 LDB: =============== DONE WITH MIGRATION ================ 73794.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73794.7 LDB: Largest compute 132 load 0.042410 is 12.9% of average load 0.329344 LDB: Average compute 0.012433 is 3.8% of average load 0.329344 LDB: TIME 73794.7 LOAD: AVG 0.329344 MAX 0.35588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73794.7 LOAD: AVG 0.329344 MAX 0.35588 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73794.7 LOAD: AVG 0.329344 MAX 0.347879 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73794.8 LDB: =============== DONE WITH MIGRATION ================ 73794.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46307000 78.4275 64.907 -58.7479 64.907 -27.1214 278.691 -58.7479 278.691 13.9769 GPRESSURE: 46307000 287.006 97.2479 -71.535 195.172 -127.008 173.544 78.5296 250.699 -79.7015 PRESSAVG: 46307000 7.06722 12.0288 16.2317 12.0288 18.9423 13.4856 16.2317 13.4856 -15.0237 GPRESSAVG: 46307000 7.38844 12.2107 16.4185 12.7143 19.6819 13.6432 15.7714 11.1999 -15.7433 TIMING: 46307000 CPU: 73797, 0.0096817/step Wall: 73797, 0.0096817/step, 9.93181 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46307000 1942.6665 10277.8443 6869.5056 87.8455 -81362.1721 574.1491 0.0000 0.0000 24296.1300 -37314.0311 308.7584 -61610.1611 -37139.9901 309.5078 21.7610 26.7656 349587.0856 3.6620 3.7757 PRESSURE: 46307500 -212.847 -94.2448 -142.72 -94.2448 -113.399 -138.063 -142.72 -138.063 -695.8 GPRESSURE: 46307500 -45.7911 -118.872 -7.32364 5.23518 -199.138 77.9831 4.0024 -117.621 -608.135 PRESSAVG: 46307500 102.103 36.6307 8.42047 36.6307 -75.0377 14.2188 8.42047 14.2188 -16.7079 GPRESSAVG: 46307500 101.434 37.2433 8.95622 36.1883 -76.0832 13.4052 8.05161 13.9932 -15.2719 TIMING: 46307500 CPU: 73801.8, 0.00963678/step Wall: 73801.8, 0.00963678/step, 9.88439 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46307500 1917.3589 10430.3107 6882.6005 89.3459 -81449.7532 661.6454 0.0000 0.0000 24256.8629 -37211.6290 308.2594 -61468.4919 -37035.7935 309.8298 -340.6822 -284.3547 349630.1620 3.4523 3.3595 PRESSURE: 46308000 -383.784 36.7643 200.048 36.7643 101.929 -42.9061 200.048 -42.9061 180.084 GPRESSURE: 46308000 -284.156 194.282 37.9134 -56.3649 116.783 -87.8591 290.125 -9.84118 101.235 PRESSAVG: 46308000 32.0054 -20.3967 -18.8503 -20.3967 -57.263 -3.92983 -18.8503 -3.92983 -15.9406 GPRESSAVG: 46308000 33.381 -21.5972 -20.7803 -22.1201 -58.0353 -3.20864 -18.0143 -5.71222 -16.5631 TIMING: 46308000 CPU: 73806.6, 0.00965578/step Wall: 73806.6, 0.00965578/step, 9.90254 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46308000 1868.0548 10343.9347 6861.2834 105.8220 -81754.9043 847.7239 0.0000 0.0000 24438.2960 -37289.7895 310.5650 -61728.0855 -37101.7336 309.5935 -33.9238 -22.0460 349806.1593 -13.7327 -13.7391 LDB: ============= START OF LOAD BALANCING ============== 73809.8 LDB: ============== END OF LOAD BALANCING =============== 73809.8 LDB: =============== DONE WITH MIGRATION ================ 73809.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73810.2 LDB: Largest compute 2522 load 0.042551 is 12.9% of average load 0.330264 LDB: Average compute 0.012480 is 3.8% of average load 0.330264 LDB: TIME 73810.2 LOAD: AVG 0.330264 MAX 0.358557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73810.2 LOAD: AVG 0.330264 MAX 0.358557 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73810.2 LOAD: AVG 0.330264 MAX 0.349905 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73810.2 LDB: =============== DONE WITH MIGRATION ================ 73810.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46308500 277.66 93.0198 97.0329 93.0198 -529.736 -23.7403 97.0329 -23.7403 -391.429 GPRESSURE: 46308500 155.817 -87.9643 -26.9824 172.547 -450.382 -129.229 251.643 256.642 -303.99 PRESSAVG: 46308500 25.1955 -16.4795 13.6914 -16.4795 -11.5934 25.0149 13.6914 25.0149 -1.67389 GPRESSAVG: 46308500 23.8499 -15.8274 13.1456 -14.3629 -11.7753 24.1298 11.1116 23.2376 -2.27085 TIMING: 46308500 CPU: 73811.5, 0.00974128/step Wall: 73811.5, 0.00974128/step, 9.98887 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46308500 1958.7700 10549.2042 6876.1108 90.7294 -81095.0107 452.0067 0.0000 0.0000 24356.4422 -36811.7474 309.5248 -61168.1896 -36645.9231 310.4099 -214.5016 -199.5187 351067.4055 3.9761 3.2679 PRESSURE: 46309000 253.151 96.2653 71.9777 96.2653 -354.843 221.517 71.9777 221.517 39.2078 GPRESSURE: 46309000 152.143 104.898 100.826 45.598 -285.962 130.485 -31.9736 317.417 151.111 PRESSAVG: 46309000 4.90804 -20.6944 34.1116 -20.6944 -28.2656 -13.503 34.1116 -13.503 -8.33053 GPRESSAVG: 46309000 5.19086 -22.0353 34.8784 -23.505 -28.3702 -13.1977 36.0689 -13.0161 -8.66416 TIMING: 46309000 CPU: 73816.3, 0.00967603/step Wall: 73816.3, 0.00967603/step, 9.92062 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46309000 1942.4663 10549.0598 6904.0124 88.1956 -81286.1902 598.5046 0.0000 0.0000 24387.7856 -36816.1659 309.9232 -61203.9515 -36633.6137 311.9643 -20.8281 5.7642 350975.2698 -10.5627 -10.6145 PRESSURE: 46309500 237.024 -177.353 -368.686 -177.353 130.522 -223.975 -368.686 -223.975 817.084 GPRESSURE: 46309500 411.931 -84.4823 -387.648 -200.679 164.634 -156.88 -341.041 -217.76 685.897 PRESSAVG: 46309500 26.9492 -38.5849 -33.481 -38.5849 -59.9375 62.4863 -33.481 62.4863 20.5898 GPRESSAVG: 46309500 27.0187 -36.3801 -33.4985 -39.4004 -61.3352 60.2632 -34.5075 62.0988 20.7987 TIMING: 46309500 CPU: 73821.1, 0.00959373/step Wall: 73821.1, 0.00959373/step, 9.83491 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46309500 1880.8254 10524.7556 6926.9333 88.1692 -81333.7951 636.6333 0.0000 0.0000 24479.3968 -36797.0817 311.0874 -61276.4784 -36612.3341 311.9088 394.8764 420.8205 350260.0922 -4.1329 -4.5059 LDB: ============= START OF LOAD BALANCING ============== 73825.2 LDB: ============== END OF LOAD BALANCING =============== 73825.2 LDB: =============== DONE WITH MIGRATION ================ 73825.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73825.6 LDB: Largest compute 130 load 0.044423 is 13.4% of average load 0.330956 LDB: Average compute 0.012479 is 3.8% of average load 0.330956 LDB: TIME 73825.6 LOAD: AVG 0.330956 MAX 0.365762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73825.6 LOAD: AVG 0.330956 MAX 0.365762 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73825.6 LOAD: AVG 0.330956 MAX 0.350188 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73825.6 LDB: =============== DONE WITH MIGRATION ================ 73825.6 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 -44.7333 229.979 79.4149 229.979 -143.33 -229.406 79.4149 -229.406 126.238 GPRESSURE: 46310000 -40.0886 255.335 204.418 130.833 48.9058 -116.925 109.944 -180.321 -13.229 PRESSAVG: 46310000 -2.61385 -42.4435 -47.6016 -42.4435 -58.6915 -10.3532 -47.6016 -10.3532 3.84708 GPRESSAVG: 46310000 -3.88795 -43.5703 -46.47 -42.2156 -56.0387 -8.89943 -46.7971 -9.74226 4.99298 TIMING: 46310000 CPU: 73826, 0.00966505/step Wall: 73826, 0.00966505/step, 9.90667 hours remaining, 3951.738281 MB of memory 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 1911.4346 10524.1124 6819.7303 86.0458 -81971.3391 816.5424 0.0000 0.0000 24382.9552 -37430.5183 309.8618 -61813.4735 -37257.0865 310.3300 -20.6084 -1.4706 349579.2995 -19.1527 -18.3112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46310000 PRESSURE: 46310500 -65.1986 33.0344 -50.5219 33.0344 -661.466 -149.604 -50.5219 -149.604 -758.463 GPRESSURE: 46310500 -85.7676 180.165 156.707 111.948 -653.422 -129.164 -119.206 -127.077 -700.421 PRESSAVG: 46310500 40.5816 8.99291 -3.05288 8.99291 2.47798 -13.1777 -3.05288 -13.1777 6.48274 GPRESSAVG: 46310500 41.5581 8.68809 -3.1691 7.38563 1.42382 -12.5648 -4.16985 -13.7927 7.98175 TIMING: 46310500 CPU: 73830.8, 0.00959215/step Wall: 73830.8, 0.00959215/step, 9.83062 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46310500 1896.1555 10482.3684 6909.1615 72.2077 -81672.7894 612.9716 0.0000 0.0000 24302.1310 -37397.7937 308.8346 -61699.9246 -37214.7930 309.3137 -495.0426 -479.8700 350524.6936 16.5141 16.9879 PRESSURE: 46311000 -1075.84 -162.486 166.892 -162.486 625.405 144.761 166.892 144.761 573.821 GPRESSURE: 46311000 -841.789 9.10531 239.311 -79.4484 662.996 56.1061 16.8897 130.464 377.465 PRESSAVG: 46311000 11.2072 29.3044 42.2608 29.3044 -22.4899 17.3045 42.2608 17.3045 -17.3386 GPRESSAVG: 46311000 12.7863 31.4146 42.409 30.8822 -23.8798 15.4934 45.3964 16.9286 -16.8912 TIMING: 46311000 CPU: 73835.6, 0.00959665/step Wall: 73835.6, 0.00959665/step, 9.8339 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46311000 1902.8886 10471.8709 6917.9214 91.1142 -81737.2599 660.4485 0.0000 0.0000 24396.4708 -37296.5455 310.0335 -61693.0162 -37130.0606 309.5929 41.1298 66.2241 350326.5264 -9.5404 -9.3283 LDB: ============= START OF LOAD BALANCING ============== 73840.7 LDB: ============== END OF LOAD BALANCING =============== 73840.7 LDB: =============== DONE WITH MIGRATION ================ 73840.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73841 LDB: Largest compute 2503 load 0.047900 is 14.5% of average load 0.330092 LDB: Average compute 0.012444 is 3.8% of average load 0.330092 LDB: TIME 73841 LOAD: AVG 0.330092 MAX 0.363156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73841 LOAD: AVG 0.330092 MAX 0.363156 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73841 LOAD: AVG 0.330092 MAX 0.349735 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73841.1 LDB: =============== DONE WITH MIGRATION ================ 73841.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46311500 473.031 -419.222 -211.556 -419.222 241.516 -433.901 -211.556 -433.901 641.402 GPRESSURE: 46311500 611.169 -403.791 -158.655 -282.559 231.872 -427.139 -237.322 -392.565 526.992 PRESSAVG: 46311500 26.3245 23.0431 -21.4286 23.0431 -39.1506 34.356 -21.4286 34.356 6.12467 GPRESSAVG: 46311500 26.3061 24.6447 -18.9446 22.7389 -37.9304 37.8378 -21.399 33.8705 6.01408 TIMING: 46311500 CPU: 73840.4, 0.00969871/step Wall: 73840.4, 0.00969871/step, 9.93713 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46311500 1924.7292 10477.4450 6920.7885 90.8442 -81801.0718 820.3791 0.0000 0.0000 24183.6240 -37383.2619 307.3286 -61566.8859 -37208.9949 308.9505 451.9830 456.6775 350941.9746 -2.2338 -1.8701 PRESSURE: 46312000 -161.71 318.775 -321.308 318.775 74.6473 73.8258 -321.308 73.8258 152.196 GPRESSURE: 46312000 -179.76 210.149 -293.35 311.809 137.429 136.914 -275.139 81.3141 156.028 PRESSAVG: 46312000 9.67235 -58.0932 -16.612 -58.0932 17.7285 -95.1957 -16.612 -95.1957 12.1653 GPRESSAVG: 46312000 8.87875 -58.1612 -17.1364 -58.9629 17.5671 -96.3377 -16.7525 -95.3627 14.0327 TIMING: 46312000 CPU: 73845.3, 0.00965675/step Wall: 73845.3, 0.00965675/step, 9.89281 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46312000 1897.3062 10399.3860 6912.5626 93.6782 -81787.4134 817.9520 0.0000 0.0000 24486.2365 -37180.2919 311.1743 -61666.5284 -37010.6962 309.2749 21.7113 37.8991 351108.3223 13.1887 13.4928 PRESSURE: 46312500 144.521 -315.019 -143.54 -315.019 302.643 -280.695 -143.54 -280.695 65.374 GPRESSURE: 46312500 90.5492 -286.041 -62.5957 -337.406 306.204 -218.422 55.9543 -393.692 188.346 PRESSAVG: 46312500 -48.3207 -9.35712 -29.3943 -9.35712 5.77978 -68.3421 -29.3943 -68.3421 3.97619 GPRESSAVG: 46312500 -47.5655 -8.28268 -29.9373 -8.57336 6.53195 -68.0249 -28.2073 -67.1786 3.63407 TIMING: 46312500 CPU: 73850.1, 0.00966532/step Wall: 73850.1, 0.00966532/step, 9.90024 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46312500 1907.1587 10379.7544 6857.5727 81.6998 -81588.8930 641.2325 0.0000 0.0000 24389.2063 -37332.2686 309.9412 -61721.4749 -37154.1516 309.2398 170.8460 195.0330 349510.8733 -12.8549 -12.4665 LDB: ============= START OF LOAD BALANCING ============== 73856.1 LDB: ============== END OF LOAD BALANCING =============== 73856.1 LDB: =============== DONE WITH MIGRATION ================ 73856.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73856.5 LDB: Largest compute 2503 load 0.044861 is 13.6% of average load 0.330470 LDB: Average compute 0.012495 is 3.8% of average load 0.330470 LDB: TIME 73856.5 LOAD: AVG 0.33047 MAX 0.350784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73856.5 LOAD: AVG 0.33047 MAX 0.350784 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73856.5 LOAD: AVG 0.33047 MAX 0.349662 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73856.5 LDB: =============== DONE WITH MIGRATION ================ 73856.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46313000 -257.557 -113.035 128.274 -113.035 -264.24 31.3704 128.274 31.3704 -598.029 GPRESSURE: 46313000 -94.1646 -86.069 -62.5048 -59.1829 -385.346 126.417 98.3803 -34.254 -581.525 PRESSAVG: 46313000 -19.1587 -29.437 53.0522 -29.437 24.1841 -22.9895 53.0522 -22.9895 -17.4743 GPRESSAVG: 46313000 -22.0192 -28.7463 53.6678 -27.8714 25.6157 -21.3435 51.5658 -23.8517 -19.7723 TIMING: 46313000 CPU: 73854.9, 0.0096299/step Wall: 73854.9, 0.0096299/step, 9.86262 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46313000 1930.4956 10484.8823 6886.4757 91.1728 -81336.3383 425.8093 0.0000 0.0000 24177.9270 -37339.5757 307.2562 -61517.5026 -37160.3028 309.0574 -373.2753 -353.6785 350834.5478 -4.1497 -5.3919 PRESSURE: 46313500 155.232 -66.908 -36.8061 -66.908 -233.049 179.373 -36.8061 179.373 -124.227 GPRESSURE: 46313500 136.782 -252.742 -33.0156 -184.422 -57.4934 124.574 -58.8174 143.501 -157.608 PRESSAVG: 46313500 -17.087 -16.2218 7.68417 -16.2218 -2.36044 25.8552 7.68417 25.8552 12.2619 GPRESSAVG: 46313500 -17.2093 -14.7438 8.0631 -19.3793 -3.34584 23.6811 9.36597 25.5547 10.9706 TIMING: 46313500 CPU: 73859.7, 0.00959485/step Wall: 73859.7, 0.00959485/step, 9.82539 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46313500 1841.9445 10327.6592 6854.0675 93.2388 -81527.1672 765.7103 0.0000 0.0000 24211.8957 -37432.6511 307.6879 -61644.5468 -37251.6375 309.3793 -67.3478 -26.1066 350906.9758 -2.3952 -3.1948 PRESSURE: 46314000 -125.787 254.374 -241.065 254.374 -76.6999 159.942 -241.065 159.942 -157.541 GPRESSURE: 46314000 -225.476 129.828 -308.037 174.657 -76.2428 36.8388 -155.497 2.80917 75.35 PRESSAVG: 46314000 -40.1388 -28.8891 -46.8741 -28.8891 29.7112 -4.76999 -46.8741 -4.76999 18.2368 GPRESSAVG: 46314000 -42.0723 -30.3977 -47.4725 -28.8141 28.4373 -5.21426 -45.7461 -5.35686 19.2769 TIMING: 46314000 CPU: 73864.5, 0.00961494/step Wall: 73864.5, 0.00961494/step, 9.84463 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46314000 1878.7705 10546.6943 6855.7143 97.0628 -81364.4927 568.2443 0.0000 0.0000 24325.7722 -37092.2343 309.1351 -61418.0065 -36911.6256 308.9526 -120.0092 -75.4562 350395.6840 2.6031 1.8807 PRESSURE: 46314500 -318.773 -16.2515 290.704 -16.2515 276.986 73.4487 290.704 73.4487 192.941 GPRESSURE: 46314500 -228.674 -0.763993 411.697 -109.794 364.583 66.8736 192.801 -21.0169 75.0305 PRESSAVG: 46314500 -57.6241 -8.04751 15.5769 -8.04751 67.2308 -2.23257 15.5769 -2.23257 10.0027 GPRESSAVG: 46314500 -58.5535 -8.01764 15.2437 -8.92887 67.834 -1.6558 15.3483 -2.59816 8.87687 TIMING: 46314500 CPU: 73869.4, 0.00973432/step Wall: 73869.4, 0.00973432/step, 9.96551 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46314500 1944.9939 10336.6189 6864.7580 82.6863 -81075.6045 445.7037 0.0000 0.0000 24343.8795 -37056.9643 309.3652 -61400.8437 -36876.4532 310.9464 50.3847 70.3132 350149.0928 6.5365 6.0525 LDB: ============= START OF LOAD BALANCING ============== 73871.6 LDB: ============== END OF LOAD BALANCING =============== 73871.6 LDB: =============== DONE WITH MIGRATION ================ 73871.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73872 LDB: Largest compute 2503 load 0.047612 is 14.5% of average load 0.329158 LDB: Average compute 0.012438 is 3.8% of average load 0.329158 LDB: TIME 73872 LOAD: AVG 0.329158 MAX 0.362356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73872 LOAD: AVG 0.329158 MAX 0.362356 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73872 LOAD: AVG 0.329158 MAX 0.348436 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73872 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73872 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 -105.782 -174.23 322.109 -174.23 107.848 -88.7807 322.109 -88.7807 479.639 GPRESSURE: 46315000 -140.416 -160.911 425.128 -58.8936 259.545 5.04047 127.645 -84.3546 423.473 PRESSAVG: 46315000 -22.2092 -46.2976 45.7632 -46.2976 -4.12841 52.6686 45.7632 52.6686 -11.3858 GPRESSAVG: 46315000 -22.5066 -46.366 44.049 -46.2989 -2.90666 53.8655 43.6561 53.2205 -12.4035 TIMING: 46315000 CPU: 73874.2, 0.00974826/step Wall: 73874.2, 0.00974826/step, 9.97843 hours remaining, 3951.738281 MB of memory 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 1891.0245 10487.8025 6941.9655 71.9403 -81337.4477 363.3477 0.0000 0.0000 24514.7642 -37066.6031 311.5368 -61581.3672 -36890.0932 310.7107 160.5681 180.8675 350147.9730 -12.5745 -12.6056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46315000 PRESSURE: 46315500 -660.845 447.702 132.254 447.702 -273.64 -4.67058 132.254 -4.67058 -489.99 GPRESSURE: 46315500 -572.347 416.649 144.194 315.215 -218.761 -40.1546 140.711 45.2852 -569.082 PRESSAVG: 46315500 1.93823 -46.6635 69.109 -46.6635 -26.9665 -27.2565 69.109 -27.2565 15.1267 GPRESSAVG: 46315500 1.17688 -44.8597 68.9408 -44.6573 -26.9112 -28.0348 72.3264 -25.3705 15.6572 TIMING: 46315500 CPU: 73879.1, 0.0096623/step Wall: 73879.1, 0.0096623/step, 9.88909 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46315500 1986.9143 10418.2525 6870.4965 84.9710 -81512.9008 437.1507 0.0000 0.0000 24478.1770 -37236.9389 311.0719 -61715.1159 -37063.2157 310.7230 -474.8248 -453.3965 349235.5504 -3.3005 -3.3591 PRESSURE: 46316000 -137.48 245.594 -343.684 245.594 2.1254 205.854 -343.684 205.854 -474.516 GPRESSURE: 46316000 -15.1793 176.165 -295.691 211.408 -124.928 102.272 -350.93 214.89 -437.029 PRESSAVG: 46316000 -21.84 -37.7722 60.6416 -37.7722 -6.41734 -26.5025 60.6416 -26.5025 13.8743 GPRESSAVG: 46316000 -23.6068 -38.0342 60.7986 -38.5314 -4.9537 -26.304 58.8763 -26.4379 14.4758 TIMING: 46316000 CPU: 73883.9, 0.00961286/step Wall: 73883.9, 0.00961286/step, 9.83716 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46316000 1898.0759 10322.7219 6903.5695 93.1779 -81679.6666 621.3511 0.0000 0.0000 24400.5321 -37440.2381 310.0851 -61840.7702 -37252.6672 309.7132 -203.2904 -192.3787 348321.5887 -4.7943 -4.6949 LDB: ============= START OF LOAD BALANCING ============== 73887 LDB: ============== END OF LOAD BALANCING =============== 73887 LDB: =============== DONE WITH MIGRATION ================ 73887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73887.4 LDB: Largest compute 2503 load 0.045019 is 13.5% of average load 0.332524 LDB: Average compute 0.012526 is 3.8% of average load 0.332524 LDB: TIME 73887.4 LOAD: AVG 0.332524 MAX 0.35474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73887.4 LOAD: AVG 0.332524 MAX 0.35474 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73887.4 LOAD: AVG 0.332524 MAX 0.351322 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73887.4 LDB: =============== DONE WITH MIGRATION ================ 73887.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46316500 40.6275 -12.6698 123.221 -12.6698 -364.643 236.474 123.221 236.474 -119.03 GPRESSURE: 46316500 22.4496 -159.097 254.95 -61.2675 -327.773 226.135 50.9061 240.052 -110.226 PRESSAVG: 46316500 -14.0182 -15.3602 15.9017 -15.3602 15.3628 -8.10682 15.9017 -8.10682 -28.219 GPRESSAVG: 46316500 -14.1619 -16.4689 15.3179 -13.3317 15.9738 -7.84703 15.4519 -7.89447 -30.7292 TIMING: 46316500 CPU: 73888.7, 0.00963547/step Wall: 73888.7, 0.00963547/step, 9.85896 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46316500 1878.5478 10322.1876 6849.7394 103.6366 -81677.4950 692.2403 0.0000 0.0000 24345.1875 -37485.9559 309.3818 -61831.1434 -37310.2840 308.4743 -147.6820 -138.5163 350131.8860 -8.9581 -9.6391 PRESSURE: 46317000 -158.013 82.2242 59.0354 82.2242 335.828 -26.1533 59.0354 -26.1533 -131.167 GPRESSURE: 46317000 -9.99238 -53.9683 124.156 54.2783 311.843 -61.9066 116.753 -148.968 -173.247 PRESSAVG: 46317000 34.3415 47.3768 3.39679 47.3768 -30.1033 -12.5844 3.39679 -12.5844 9.12164 GPRESSAVG: 46317000 33.43 47.7601 4.22064 45.3939 -28.431 -12.8246 2.76495 -12.8899 9.21399 TIMING: 46317000 CPU: 73893.5, 0.00961533/step Wall: 73893.5, 0.00961533/step, 9.83701 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46317000 1917.4003 10482.4083 6895.9701 92.2965 -81532.4762 637.0523 0.0000 0.0000 24486.8533 -37020.4954 311.1821 -61507.3487 -36845.0065 310.0558 15.5492 42.8678 349404.3888 4.4533 4.7377 PRESSURE: 46317500 353.584 181.126 315.444 181.126 214.635 -136.193 315.444 -136.193 -479.744 GPRESSURE: 46317500 272.99 88.4296 311.657 273.019 264.731 -83.9016 376.635 -20.9912 -376.829 PRESSAVG: 46317500 -34.9756 -20.0563 92.0695 -20.0563 -1.90818 42.8054 92.0695 42.8054 -11.8297 GPRESSAVG: 46317500 -31.6436 -20.1889 93.0198 -21.2251 -2.2338 43.883 91.5159 43.1489 -12.1007 TIMING: 46317500 CPU: 73898.3, 0.00967064/step Wall: 73898.3, 0.00967064/step, 9.89225 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46317500 1981.7020 10426.7256 6874.0071 95.7609 -81333.6836 554.0259 0.0000 0.0000 24489.4188 -36912.0432 311.2147 -61401.4620 -36732.6198 310.9703 29.4918 53.6307 350324.8841 -16.2378 -15.3260 LDB: ============= START OF LOAD BALANCING ============== 73902.5 LDB: ============== END OF LOAD BALANCING =============== 73902.5 LDB: =============== DONE WITH MIGRATION ================ 73902.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73902.8 LDB: Largest compute 2632 load 0.045744 is 13.8% of average load 0.330593 LDB: Average compute 0.012512 is 3.8% of average load 0.330593 LDB: TIME 73902.9 LOAD: AVG 0.330593 MAX 0.354779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73902.9 LOAD: AVG 0.330593 MAX 0.354779 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73902.9 LOAD: AVG 0.330593 MAX 0.347232 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73902.9 LDB: =============== DONE WITH MIGRATION ================ 73902.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46318000 -271.205 86.2479 -149.961 86.2479 -260.977 -526.217 -149.961 -526.217 -147.788 GPRESSURE: 46318000 -307.996 -33.9122 -159.728 106.21 -233.148 -349.191 -80.4478 -560.161 -32.7876 PRESSAVG: 46318000 -5.93128 -4.43232 28.2425 -4.43232 -45.4622 2.02781 28.2425 2.02781 -7.86983 GPRESSAVG: 46318000 -6.13049 -3.58641 28.2516 -4.74235 -44.2003 3.09237 29.4307 3.17527 -8.13771 TIMING: 46318000 CPU: 73903.2, 0.00969747/step Wall: 73903.2, 0.00969748/step, 9.91836 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46318000 1871.1621 10503.0245 6966.0444 86.7167 -81540.9629 529.6812 0.0000 0.0000 24463.5642 -37120.7698 310.8862 -61584.3340 -36957.4189 311.2722 -226.6568 -191.3105 348314.1346 -19.7544 -19.4895 PRESSURE: 46318500 78.6593 245.513 104.636 245.513 -150.022 234.021 104.636 234.021 332.22 GPRESSURE: 46318500 -34.5182 63.5608 97.806 358.014 -31.4039 119.961 2.32697 86.4765 419.806 PRESSAVG: 46318500 -21.8308 4.56097 42.4385 4.56097 49.1364 42.081 42.4385 42.081 6.58222 GPRESSAVG: 46318500 -23.4558 3.95508 43.2242 4.6555 48.2429 42.3172 39.7586 39.2771 6.45282 TIMING: 46318500 CPU: 73908, 0.00967711/step Wall: 73908, 0.00967711/step, 9.89619 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46318500 1954.9772 10443.5547 6896.9833 89.7634 -81416.5112 646.4053 0.0000 0.0000 24092.0846 -37292.7427 306.1653 -61384.8273 -37114.2124 310.1424 86.9525 117.9614 348858.4453 11.2959 10.4133 PRESSURE: 46319000 425.634 209.172 -21.0118 209.172 13.0563 -74.3149 -21.0118 -74.3149 335.362 GPRESSURE: 46319000 366.704 44.0451 59.6745 63.9633 -50.1173 -34.5081 -210.812 -37.3624 481.078 PRESSAVG: 46319000 -15.4714 -13.5121 22.9422 -13.5121 -13.0422 16.4292 22.9422 16.4292 10.4813 GPRESSAVG: 46319000 -13.4078 -13.7722 20.4802 -12.6139 -14.6928 16.3152 25.6188 15.8055 9.61947 TIMING: 46319000 CPU: 73912.9, 0.00967068/step Wall: 73912.9, 0.00967068/step, 9.88827 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46319000 1840.3054 10484.1055 6872.4393 93.8277 -81603.5013 794.1305 0.0000 0.0000 24513.3139 -37005.3791 311.5184 -61518.6930 -36813.1855 310.6711 258.0174 265.8881 350589.8873 -6.0108 -6.1604 LDB: ============= START OF LOAD BALANCING ============== 73917.9 LDB: ============== END OF LOAD BALANCING =============== 73917.9 LDB: =============== DONE WITH MIGRATION ================ 73917.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73918.3 LDB: Largest compute 98 load 0.043995 is 13.3% of average load 0.329869 LDB: Average compute 0.012451 is 3.8% of average load 0.329869 LDB: TIME 73918.3 LOAD: AVG 0.329869 MAX 0.360053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73918.3 LOAD: AVG 0.329869 MAX 0.360053 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73918.3 LOAD: AVG 0.329869 MAX 0.349458 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73918.3 LDB: =============== DONE WITH MIGRATION ================ 73918.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46319500 499.265 134.544 497.811 134.544 573.486 92.7074 497.811 92.7074 243.625 GPRESSURE: 46319500 601.917 92.5898 313.222 244.588 527.307 -38.162 587.378 113.399 218.436 PRESSAVG: 46319500 61.0904 13.1017 1.34857 13.1017 -31.4185 7.33079 1.34857 7.33079 -4.54881 GPRESSAVG: 46319500 61.9126 12.1517 0.571307 13.0402 -34.4475 8.29214 3.63268 9.30496 -4.39886 TIMING: 46319500 CPU: 73917.7, 0.00967928/step Wall: 73917.7, 0.00967928/step, 9.89572 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46319500 1854.2193 10383.5099 6905.1274 96.7736 -81981.6206 858.5525 0.0000 0.0000 24521.8068 -37361.6311 311.6263 -61883.4378 -37188.5587 311.2406 438.7921 449.2201 348604.4093 8.3744 7.6887 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 51.83 80.3483 75.9258 80.3483 -364.246 -30.3513 75.9258 -30.3513 -37.1214 GPRESSURE: 46320000 146.463 156.113 17.6208 -72.5588 -283.357 23.3953 90.4549 -181.174 -123.138 PRESSAVG: 46320000 62.7097 -9.46658 10.34 -9.46658 -50.1093 -6.54254 10.34 -6.54254 -27.4 GPRESSAVG: 46320000 62.428 -9.14977 10.468 -9.67869 -50.9636 -6.66999 9.746 -5.00781 -28.1425 TIMING: 46320000 CPU: 73922.6, 0.00970352/step Wall: 73922.6, 0.00970353/step, 9.91916 hours remaining, 3951.738281 MB of memory 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 1885.7915 10527.1304 6964.3957 85.5500 -81392.4189 352.9190 0.0000 0.0000 24395.1400 -37181.4923 310.0166 -61576.6322 -37003.1247 310.0050 -116.5126 -86.6775 349960.0329 -4.9332 -5.5593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46320000 PRESSURE: 46320500 619.182 -233.557 -334.786 -233.557 122.441 -17.3475 -334.786 -17.3475 338.276 GPRESSURE: 46320500 633.277 -294.872 -336.946 -12.9854 174.509 -57.0842 -318.748 47.075 336.174 PRESSAVG: 46320500 53.7718 -15.4631 3.31325 -15.4631 -94.5941 40.2872 3.31325 40.2872 -1.25387 GPRESSAVG: 46320500 53.472 -16.4655 2.23961 -15.1285 -92.2518 38.7149 3.10646 40.0807 -4.89675 TIMING: 46320500 CPU: 73927.4, 0.00961065/step Wall: 73927.4, 0.00961065/step, 9.82288 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46320500 1912.6884 10492.3900 6924.3948 104.7764 -81686.9014 701.9247 0.0000 0.0000 24401.9224 -37148.8046 310.1028 -61550.7271 -36977.4520 309.5617 359.9662 381.3198 348172.5789 -14.0254 -14.5588 LDB: ============= START OF LOAD BALANCING ============== 73933.4 LDB: ============== END OF LOAD BALANCING =============== 73933.4 LDB: =============== DONE WITH MIGRATION ================ 73933.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73933.7 LDB: Largest compute 132 load 0.047716 is 14.5% of average load 0.329850 LDB: Average compute 0.012434 is 3.8% of average load 0.329850 LDB: TIME 73933.7 LOAD: AVG 0.32985 MAX 0.353854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73933.7 LOAD: AVG 0.32985 MAX 0.353854 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73933.7 LOAD: AVG 0.32985 MAX 0.349197 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73933.7 LDB: =============== DONE WITH MIGRATION ================ 73933.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46321000 -288.033 4.78431 235.028 4.78431 -119.567 45.3861 235.028 45.3861 762.61 GPRESSURE: 46321000 -335.558 -116.241 233.285 67.0802 -86.0199 33.516 283.157 38.8244 774.111 PRESSAVG: 46321000 -37.6881 -33.7396 -7.05171 -33.7396 30.8536 3.69981 -7.05171 3.69981 2.0783 GPRESSAVG: 46321000 -38.4984 -33.4605 -5.7479 -33.6205 32.0692 4.41945 -5.08455 4.13664 0.686473 TIMING: 46321000 CPU: 73932.1, 0.00956309/step Wall: 73932.1, 0.00956309/step, 9.77294 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46321000 1931.4092 10591.1847 6927.6018 88.3356 -81491.9968 588.2155 0.0000 0.0000 24272.9216 -37092.3285 308.4634 -61365.2500 -36924.6126 309.7189 118.3365 117.5113 351501.4487 -1.5854 -1.9142 PRESSURE: 46321500 121.854 -78.1976 -50.5481 -78.1976 72.8443 373.593 -50.5481 373.593 -119.564 GPRESSURE: 46321500 5.78387 -56.6818 -73.3658 -20.6507 143.089 302.107 -129.513 71.5296 25.6227 PRESSAVG: 46321500 -31.8465 26.7129 -2.84187 26.7129 6.73764 2.44064 -2.84187 2.44064 26.8612 GPRESSAVG: 46321500 -32.2255 26.395 -3.33629 25.137 6.8805 1.92788 -3.4333 2.6926 27.3526 TIMING: 46321500 CPU: 73936.9, 0.00958433/step Wall: 73936.9, 0.00958433/step, 9.79332 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46321500 1900.1585 10381.4618 6855.8426 86.3875 -81145.6223 545.1675 0.0000 0.0000 24471.9087 -36904.6957 310.9922 -61376.6045 -36722.4605 310.3827 25.0449 58.1652 351407.2497 0.5841 0.6692 PRESSURE: 46322000 -103.195 -47.3805 -63.9789 -47.3805 -754.749 200.03 -63.9789 200.03 222.142 GPRESSURE: 46322000 57.3385 -184.001 -31.9082 -84.1812 -677.388 281.404 -8.61171 32.8581 31.5345 PRESSAVG: 46322000 32.8944 16.6614 -6.41948 16.6614 17.1388 -1.79998 -6.41948 -1.79998 3.61896 GPRESSAVG: 46322000 32.2452 16.7762 -5.65628 18.9572 18.2167 -0.732977 -5.18975 -0.407477 3.76698 TIMING: 46322000 CPU: 73941.7, 0.00961599/step Wall: 73941.7, 0.00961599/step, 9.82433 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46322000 1896.7948 10412.2332 6937.9905 102.3647 -81489.5158 772.5905 0.0000 0.0000 24504.1291 -36863.4130 311.4017 -61367.5421 -36686.2109 310.9571 -211.9339 -196.1717 350124.6681 17.8841 18.0763 PRESSURE: 46322500 195.671 63.4075 -258.199 63.4075 -328.408 -29.0275 -258.199 -29.0275 584.006 GPRESSURE: 46322500 221.282 -41.1061 -102.825 -12.4258 -260.485 -20.3908 -282.745 -40.836 561.248 PRESSAVG: 46322500 28.8474 15.557 -11.7754 15.557 -2.48095 57.4856 -11.7754 57.4856 -4.5887 GPRESSAVG: 46322500 30.2961 17.1291 -13.1403 14.6606 -2.46891 56.137 -11.1563 55.0112 -5.60228 TIMING: 46322500 CPU: 73946.5, 0.00958019/step Wall: 73946.5, 0.00958019/step, 9.78643 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46322500 1863.6430 10488.9455 6938.2310 88.8692 -81335.7307 671.5432 0.0000 0.0000 24414.8516 -36869.6472 310.2671 -61284.4987 -36705.7096 310.6012 150.4232 174.0147 350692.0568 7.2592 7.4083 LDB: ============= START OF LOAD BALANCING ============== 73948.7 LDB: ============== END OF LOAD BALANCING =============== 73948.7 LDB: =============== DONE WITH MIGRATION ================ 73948.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73949.1 LDB: Largest compute 2632 load 0.043384 is 13.1% of average load 0.331852 LDB: Average compute 0.012471 is 3.8% of average load 0.331852 LDB: TIME 73949.1 LOAD: AVG 0.331852 MAX 0.355437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73949.1 LOAD: AVG 0.331852 MAX 0.355437 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73949.1 LOAD: AVG 0.331852 MAX 0.35082 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73949.1 LDB: =============== DONE WITH MIGRATION ================ 73949.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46323000 -318.115 -270.682 48.5967 -270.682 -24.5835 -16.5298 48.5967 -16.5298 561.89 GPRESSURE: 46323000 -275.297 -333.117 47.4826 -327.039 74.7377 134.04 171.946 24.866 446.037 PRESSAVG: 46323000 -37.1556 -25.8669 52.173 -25.8669 28.9295 49.7458 52.173 49.7458 7.48132 GPRESSAVG: 46323000 -40.0817 -25.8485 51.5863 -24.7064 28.1684 50.452 52.2115 50.1047 7.97106 TIMING: 46323000 CPU: 73951.4, 0.00971766/step Wall: 73951.4, 0.00971766/step, 9.92551 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46323000 1882.5274 10418.2192 7015.6151 88.5378 -81588.2229 649.8980 0.0000 0.0000 24320.0212 -37213.4042 309.0620 -61533.4254 -37032.0437 311.3615 73.0638 81.8258 349539.0777 -0.2483 -1.3141 PRESSURE: 46323500 214.552 -151.856 86.5819 -151.856 341.66 36.9938 86.5819 36.9938 -78.0524 GPRESSURE: 46323500 272.678 -59.9968 50.7099 -24.975 243.119 -83.6373 68.047 139.995 10.4664 PRESSAVG: 46323500 30.975 -66.3544 8.34049 -66.3544 -7.96497 -15.0623 8.34049 -15.0623 -5.76962 GPRESSAVG: 46323500 32.0734 -66.2437 9.71028 -64.3067 -7.18259 -16.1907 7.68623 -15.434 -7.24011 TIMING: 46323500 CPU: 73956.3, 0.00973712/step Wall: 73956.3, 0.00973712/step, 9.94403 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46323500 1888.1034 10425.5286 6950.3194 103.2123 -81715.8261 853.6606 0.0000 0.0000 24462.8203 -37032.1814 310.8767 -61495.0017 -36853.9561 310.3779 159.3866 175.4210 351564.4983 5.7468 5.8836 PRESSURE: 46324000 217.944 58.3759 -219.809 58.3759 28.628 -29.5034 -219.809 -29.5034 108.471 GPRESSURE: 46324000 178.562 129.831 -430.921 54.0751 56.7547 46.83 -237.909 -98.5767 147.621 PRESSAVG: 46324000 21.818 -5.85189 -5.41765 -5.85189 -7.4516 31.451 -5.41765 31.451 -18.0472 GPRESSAVG: 46324000 20.7045 -3.88676 -7.08844 -7.93143 -6.56275 33.4526 -5.61755 30.0218 -18.4254 TIMING: 46324000 CPU: 73961.1, 0.00965791/step Wall: 73961.1, 0.00965791/step, 9.8618 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46324000 1892.2369 10393.8768 6867.3059 88.2183 -81621.5533 730.9869 0.0000 0.0000 24398.3224 -37250.6061 310.0571 -61648.9285 -37081.0315 308.7687 118.3476 127.6460 350098.8698 -1.2269 -1.4279 LDB: ============= START OF LOAD BALANCING ============== 73964.3 LDB: ============== END OF LOAD BALANCING =============== 73964.3 LDB: =============== DONE WITH MIGRATION ================ 73964.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73964.6 LDB: Largest compute 2745 load 0.042721 is 12.9% of average load 0.330888 LDB: Average compute 0.012479 is 3.8% of average load 0.330888 LDB: TIME 73964.6 LOAD: AVG 0.330888 MAX 0.35236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73964.6 LOAD: AVG 0.330888 MAX 0.35236 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73964.6 LOAD: AVG 0.330888 MAX 0.350555 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73964.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73964.7 PRESSURE: 46324500 95.2574 178.948 17.9087 178.948 496.825 -154.861 17.9087 -154.861 275.343 GPRESSURE: 46324500 -145.392 147.547 -31.0188 152.596 675.089 -320.89 -112.064 -214.702 357.48 PRESSAVG: 46324500 13.7968 -17.5529 -37.4005 -17.5529 -25.9386 12.9757 -37.4005 12.9757 7.27936 GPRESSAVG: 46324500 14.164 -18.3786 -37.7553 -14.9045 -27.6066 11.43 -36.917 12.9303 8.36677 TIMING: 46324500 CPU: 73966, 0.0097239/step Wall: 73966, 0.0097239/step, 9.92783 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46324500 1886.1881 10406.3962 6883.6699 83.2650 -81290.2832 601.9238 0.0000 0.0000 24202.0466 -37226.7937 307.5628 -61428.8403 -37051.5740 309.8827 289.1415 295.7258 350413.7942 -1.6208 -1.6919 PRESSURE: 46325000 -286.388 -83.6904 157.648 -83.6904 -952.844 41.0915 157.648 41.0915 -405.543 GPRESSURE: 46325000 -253.487 -195.965 240.959 -157.304 -819.84 132.218 107.024 202.812 -452.545 PRESSAVG: 46325000 -21.6086 -35.5461 -20.2285 -35.5461 -10.7292 14.138 -20.2285 14.138 -29.5686 GPRESSAVG: 46325000 -21.9045 -34.5546 -20.6841 -36.6863 -11.1903 13.6817 -20.3707 14.857 -29.0408 TIMING: 46325000 CPU: 73970.8, 0.00965019/step Wall: 73970.8, 0.00965019/step, 9.85123 hours remaining, 3951.738281 MB of memory 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 1928.5092 10535.2483 6941.9156 94.4463 -80988.3997 360.1490 0.0000 0.0000 24285.7969 -36842.3343 308.6271 -61128.1312 -36661.5945 310.2074 -548.2582 -508.6240 351429.8391 -20.6355 -20.7119 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 3.30183 95.389 -329 95.389 -233.259 416.708 -329 416.708 275.51 GPRESSURE: 46325500 -1.91993 195.175 -449.691 181.418 -126.022 438.278 -243.062 244.587 181.971 PRESSAVG: 46325500 -20.7222 -6.15565 -69.3911 -6.15565 -60.4382 -20.7976 -69.3911 -20.7976 3.10723 GPRESSAVG: 46325500 -18.9738 -5.28573 -71.862 -7.49345 -60.9972 -20.1351 -68.4105 -23.0333 2.37776 TIMING: 46325500 CPU: 73975.6, 0.00963444/step Wall: 73975.6, 0.00963444/step, 9.83382 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46325500 1879.6790 10452.3609 6970.7486 93.6364 -80781.9531 357.3298 0.0000 0.0000 24405.1064 -36623.0920 310.1433 -61028.1984 -36451.2471 310.7037 15.1842 18.0098 351791.3871 -26.0177 -25.8644 LDB: ============= START OF LOAD BALANCING ============== 73979.7 LDB: ============== END OF LOAD BALANCING =============== 73979.7 LDB: =============== DONE WITH MIGRATION ================ 73979.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73980.1 LDB: Largest compute 132 load 0.044186 is 13.4% of average load 0.330928 LDB: Average compute 0.012479 is 3.8% of average load 0.330928 LDB: TIME 73980.1 LOAD: AVG 0.330928 MAX 0.357877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73980.1 LOAD: AVG 0.330928 MAX 0.357877 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73980.1 LOAD: AVG 0.330928 MAX 0.350583 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73980.1 LDB: =============== DONE WITH MIGRATION ================ 73980.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46326000 211.052 195.4 333.228 195.4 -261.307 -316.446 333.228 -316.446 -419.142 GPRESSURE: 46326000 92.3217 73.3486 230.293 396.3 -101.201 -296.364 488.363 -159.316 -404.765 PRESSAVG: 46326000 23.9053 -36.9924 -72.4932 -36.9924 5.99172 36.6325 -72.4932 36.6325 8.96233 GPRESSAVG: 46326000 25.4688 -37.8707 -71.7628 -37.2244 6.92948 36.0591 -72.3571 37.5247 9.58968 TIMING: 46326000 CPU: 73980.4, 0.00966221/step Wall: 73980.4, 0.00966221/step, 9.86082 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46326000 1911.7237 10408.8671 6898.0970 90.6029 -81120.5160 509.0873 0.0000 0.0000 24519.2874 -36782.8507 311.5943 -61302.1381 -36597.5744 311.6423 -156.4656 -137.8815 350205.0058 12.9531 13.9960 PRESSURE: 46326500 -622.951 428.226 -152.53 428.226 -259.518 376.711 -152.53 376.711 267.048 GPRESSURE: 46326500 -455.276 474.388 -188.525 434.261 -212.065 232.904 -287.36 333.845 179.167 PRESSAVG: 46326500 43.1299 8.35487 9.86114 8.35487 -53.0091 -7.39355 9.86114 -7.39355 21.3971 GPRESSAVG: 46326500 43.3921 11.1836 10.7963 7.00839 -53.0087 -7.1383 8.34742 -9.00955 20.8553 TIMING: 46326500 CPU: 73985.3, 0.00977991/step Wall: 73985.3, 0.00977991/step, 9.97958 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46326500 1916.8911 10460.7714 6929.1353 92.2526 -81462.2178 683.5091 0.0000 0.0000 24362.2640 -37017.3943 309.5988 -61379.6583 -36836.0558 310.9208 -205.1404 -162.7247 351365.5724 3.8393 3.7462 PRESSURE: 46327000 -242.202 -39.3502 45.6343 -39.3502 338.661 8.30629 45.6343 8.30629 -424.627 GPRESSURE: 46327000 -253.263 130.882 -143.869 -0.997963 305.86 -10.4099 -32.0842 2.07861 -293.316 PRESSAVG: 46327000 -26.4755 56.7511 -34.0602 56.7511 2.49481 -2.59596 -34.0602 -2.59596 -17.0321 GPRESSAVG: 46327000 -25.8265 56.4513 -33.9327 56.9405 1.87688 -0.519644 -32.5408 -1.83879 -17.9606 TIMING: 46327000 CPU: 73990.2, 0.00973161/step Wall: 73990.2, 0.00973161/step, 9.92894 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46327000 1898.8903 10432.1355 6960.6579 75.7807 -81312.6900 448.2839 0.0000 0.0000 24381.9586 -37114.9832 309.8491 -61496.9418 -36936.9814 310.4733 -109.3895 -80.2399 350649.5036 -13.6709 -13.9701 LDB: ============= START OF LOAD BALANCING ============== 73995.3 LDB: ============== END OF LOAD BALANCING =============== 73995.3 LDB: =============== DONE WITH MIGRATION ================ 73995.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73995.7 LDB: Largest compute 132 load 0.043476 is 13.1% of average load 0.331164 LDB: Average compute 0.012445 is 3.8% of average load 0.331164 LDB: TIME 73995.7 LOAD: AVG 0.331164 MAX 0.355515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 73995.7 LOAD: AVG 0.331164 MAX 0.355515 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 73995.7 LOAD: AVG 0.331164 MAX 0.348917 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 73995.7 LDB: =============== DONE WITH MIGRATION ================ 73995.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46327500 441.746 -63.046 229.461 -63.046 222.995 -197.559 229.461 -197.559 1022.77 GPRESSURE: 46327500 496.966 -232.281 160.903 52.1342 346.576 -198.079 70.2696 -209.614 902.159 PRESSAVG: 46327500 13.3325 43.7376 -30.0761 43.7376 -63.3348 15.7756 -30.0761 15.7756 0.218887 GPRESSAVG: 46327500 13.0557 41.9221 -29.6458 44.0907 -64.4322 14.5514 -30.0218 16.3363 1.27534 TIMING: 46327500 CPU: 73995, 0.00966227/step Wall: 73995, 0.00966227/step, 9.85686 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46327500 1907.0735 10313.9316 6878.9992 103.6660 -81712.6341 862.7524 0.0000 0.0000 24508.0796 -37138.1318 311.4519 -61646.2114 -36948.5850 309.7567 562.5022 581.9004 350592.1300 -16.5945 -16.7004 PRESSURE: 46328000 -16.6777 144.514 -212.537 144.514 11.9796 -54.4089 -212.537 -54.4089 879.584 GPRESSURE: 46328000 -47.3767 18.2041 -44.205 152.82 45.4388 -8.20187 -135.623 -26.1811 904.963 PRESSAVG: 46328000 34.174 -41.9163 -14.01 -41.9163 -58.4807 -32.4841 -14.01 -32.4841 -9.23286 GPRESSAVG: 46328000 33.3233 -41.0596 -11.7378 -42.4019 -59.5221 -31.9194 -13.9848 -32.0589 -7.40466 TIMING: 46328000 CPU: 73999.8, 0.00962642/step Wall: 73999.8, 0.00962642/step, 9.81895 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46328000 1907.8909 10491.6645 6956.0865 96.2025 -81871.2856 889.5456 0.0000 0.0000 24463.9508 -37065.9447 310.8911 -61529.8955 -36886.5544 309.7244 291.6286 301.0085 348670.7957 -11.1798 -11.2012 PRESSURE: 46328500 -536.467 -5.05981 -350.001 -5.05981 109.85 123.703 -350.001 123.703 114.303 GPRESSURE: 46328500 -472.984 78.9974 -267.92 194.673 93.2076 112.124 -214.188 74.3658 165.483 PRESSAVG: 46328500 32.8291 -55.071 -51.0532 -55.071 -63.0771 -6.55939 -51.0532 -6.55939 -4.08887 GPRESSAVG: 46328500 33.1062 -56.1851 -52.322 -54.524 -62.9204 -6.22823 -51.794 -8.28083 -4.27496 TIMING: 46328500 CPU: 74004.7, 0.00970592/step Wall: 74004.7, 0.00970592/step, 9.89869 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46328500 1925.2327 10417.2371 6945.7783 86.9807 -81733.4296 766.4145 0.0000 0.0000 24297.1157 -37294.6706 308.7709 -61591.7863 -37114.7075 310.4186 -104.1047 -71.4313 350792.9178 -11.4456 -11.3631 LDB: ============= START OF LOAD BALANCING ============== 74010.8 LDB: ============== END OF LOAD BALANCING =============== 74010.8 LDB: =============== DONE WITH MIGRATION ================ 74010.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74011.1 LDB: Largest compute 2527 load 0.042744 is 13.0% of average load 0.329453 LDB: Average compute 0.012451 is 3.8% of average load 0.329453 LDB: TIME 74011.1 LOAD: AVG 0.329453 MAX 0.361059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74011.1 LOAD: AVG 0.329453 MAX 0.361059 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74011.2 LOAD: AVG 0.329453 MAX 0.348995 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74011.2 LDB: =============== DONE WITH MIGRATION ================ 74011.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46329000 449.455 -14.1318 83.2865 -14.1318 -98.0692 -53.0868 83.2865 -53.0868 -214.826 GPRESSURE: 46329000 223.479 -173.596 -49.1847 -136.159 -28.5181 -14.0385 20.0177 -168.609 -94.1086 PRESSAVG: 46329000 26.507 4.55156 -15.5581 4.55156 -41.0592 5.68375 -15.5581 5.68375 -11.0382 GPRESSAVG: 46329000 26.9939 5.63013 -15.4281 6.04719 -40.6813 6.67674 -13.4146 5.06904 -11.2996 TIMING: 46329000 CPU: 74009.5, 0.00974156/step Wall: 74009.5, 0.00974156/step, 9.93369 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46329000 1968.2304 10358.4057 6901.7827 83.5744 -81780.9385 834.4518 0.0000 0.0000 24338.7502 -37295.7432 309.3000 -61634.4935 -37123.7314 309.7377 45.5202 33.6173 350204.7180 -8.5301 -8.3290 PRESSURE: 46329500 -196.882 -86.7423 -90.9973 -86.7423 -271.717 90.336 -90.9973 90.336 618.674 GPRESSURE: 46329500 -245.689 -21.5661 -67.3109 -149.809 -153.61 198.47 83.3505 79.647 541.358 PRESSAVG: 46329500 11.2395 30.752 -28.8924 30.752 30.4302 37.3119 -28.8924 37.3119 -12.9001 GPRESSAVG: 46329500 11.4176 34.1307 -28.7339 27.9877 32.1322 39.3529 -29.3683 37.7546 -14.0648 TIMING: 46329500 CPU: 74014.4, 0.00966342/step Wall: 74014.4, 0.00966342/step, 9.85266 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46329500 1857.3951 10464.2428 6856.3685 76.5434 -81488.5128 671.2600 0.0000 0.0000 24162.6542 -37400.0488 307.0622 -61562.7030 -37224.0251 308.3459 50.0252 47.3531 350816.4091 9.5899 9.8283 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 68.9121 -437.348 97.5073 -437.348 314.536 79.0054 97.5073 79.0054 -125.8 GPRESSURE: 46330000 8.88773 -212.509 179.325 -341.812 416.888 -74.9147 72.5598 57.3578 -99.3093 PRESSAVG: 46330000 1.487 -22.7337 37.9248 -22.7337 -30.8902 38.3441 37.9248 38.3441 20.7142 GPRESSAVG: 46330000 1.57149 -22.9283 38.6477 -20.6154 -30.6449 36.7087 38.2288 39.5293 19.716 TIMING: 46330000 CPU: 74019.2, 0.0096147/step Wall: 74019.2, 0.0096147/step, 9.80165 hours remaining, 3951.738281 MB of memory 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 1870.1941 10385.7246 6907.1434 95.0832 -81454.8736 619.3066 0.0000 0.0000 24244.4630 -37332.9586 308.1018 -61577.4216 -37157.2611 308.7458 85.8826 108.8222 351256.6856 -2.8963 -3.1191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46330000 PRESSURE: 46330500 -420.871 -395.102 -192.175 -395.102 -24.3963 -221.443 -192.175 -221.443 314.472 GPRESSURE: 46330500 -450.331 -306.984 -32.1487 -323.721 102.578 -123.07 24.6338 -356.967 287.408 PRESSAVG: 46330500 2.45861 -25.2966 4.92492 -25.2966 -35.4535 -9.27956 4.92492 -9.27956 0.250762 GPRESSAVG: 46330500 2.79189 -27.0899 5.20743 -24.6652 -35.8148 -10.358 6.03868 -7.26239 0.7707 TIMING: 46330500 CPU: 74024, 0.00957682/step Wall: 74024, 0.00957682/step, 9.7617 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46330500 1870.9050 10477.9260 6883.6221 91.2597 -81442.6464 707.8432 0.0000 0.0000 24379.7609 -37031.3295 309.8212 -61411.0904 -36850.7852 308.2086 -43.5986 -20.1149 353933.5847 -10.9147 -10.7507 LDB: ============= START OF LOAD BALANCING ============== 74026.2 LDB: ============== END OF LOAD BALANCING =============== 74026.2 LDB: =============== DONE WITH MIGRATION ================ 74026.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74026.5 LDB: Largest compute 98 load 0.043422 is 13.2% of average load 0.328572 LDB: Average compute 0.012381 is 3.8% of average load 0.328572 LDB: TIME 74026.6 LOAD: AVG 0.328572 MAX 0.354414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74026.6 LOAD: AVG 0.328572 MAX 0.354414 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74026.6 LOAD: AVG 0.328572 MAX 0.348037 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74026.6 LDB: =============== DONE WITH MIGRATION ================ 74026.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46331000 158.036 153.136 25.9785 153.136 123.968 103.321 25.9785 103.321 -506.691 GPRESSURE: 46331000 250.34 270.39 19.5533 201.722 192.729 128.117 88.2412 -279.036 -601.343 PRESSAVG: 46331000 -5.90329 -24.2218 1.50155 -24.2218 15.4409 14.6217 1.50155 14.6217 4.47833 GPRESSAVG: 46331000 -5.69076 -25.197 0.573217 -26.0183 15.1583 13.3265 1.24897 14.2442 3.85017 TIMING: 46331000 CPU: 74028.8, 0.00961477/step Wall: 74028.8, 0.00961477/step, 9.79906 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46331000 1887.2218 10381.8390 6863.2732 103.1416 -81338.1140 753.4869 0.0000 0.0000 24372.4909 -36976.6606 309.7288 -61349.1515 -36790.3242 309.3716 -74.8957 -52.7581 352453.5104 4.6720 4.4392 PRESSURE: 46331500 -129.638 -202.447 -388.575 -202.447 277.543 -118.166 -388.575 -118.166 654.446 GPRESSURE: 46331500 -30.418 -170.666 -404.154 -115.315 294.779 -147.542 -218.62 -248.673 578.82 PRESSAVG: 46331500 12.0626 3.60906 -37.0652 3.60906 -3.50859 -13.6135 -37.0652 -13.6135 -21.5299 GPRESSAVG: 46331500 13.4917 5.01312 -38.3648 6.17685 -4.29287 -12.7313 -35.9958 -14.631 -22.6367 TIMING: 46331500 CPU: 74033.6, 0.00962711/step Wall: 74033.6, 0.00962711/step, 9.81029 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46331500 1828.5668 10483.3703 6848.6080 103.1127 -81326.1061 716.8305 0.0000 0.0000 24403.7579 -36941.8598 310.1261 -61345.6177 -36764.1387 310.2107 267.4504 281.0602 352200.9340 -4.3253 -4.4793 PRESSURE: 46332000 -105.512 -147.506 -93.27 -147.506 -60.4858 -15.0558 -93.27 -15.0558 -367.842 GPRESSURE: 46332000 -175.799 -84.3254 -61.9974 -89.8412 -85.4509 5.16538 -122.157 60.1021 -256.918 PRESSAVG: 46332000 -31.5466 8.41589 -30.0026 8.41589 40.5495 -11.8533 -30.0026 -11.8533 7.21175 GPRESSAVG: 46332000 -31.6379 7.54139 -27.735 6.8836 41.7457 -9.47634 -29.4526 -10.7806 9.33867 TIMING: 46332000 CPU: 74038.4, 0.0095679/step Wall: 74038.4, 0.0095679/step, 9.74862 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46332000 1907.5849 10379.8507 6872.7525 81.8627 -81185.5303 421.3367 0.0000 0.0000 24534.8809 -36987.2617 311.7925 -61522.1427 -36817.3049 310.0008 -177.9465 -172.7225 351358.5689 5.4049 6.4821 LDB: ============= START OF LOAD BALANCING ============== 74041.5 LDB: ============== END OF LOAD BALANCING =============== 74041.5 LDB: =============== DONE WITH MIGRATION ================ 74041.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74041.9 LDB: Largest compute 2503 load 0.044064 is 13.4% of average load 0.328890 LDB: Average compute 0.012434 is 3.8% of average load 0.328890 LDB: TIME 74041.9 LOAD: AVG 0.32889 MAX 0.360744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74041.9 LOAD: AVG 0.32889 MAX 0.360744 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74041.9 LOAD: AVG 0.32889 MAX 0.348405 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74041.9 LDB: =============== DONE WITH MIGRATION ================ 74041.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46332500 -139.678 -240.589 -369.672 -240.589 -297.161 -332.521 -369.672 -332.521 -127.599 GPRESSURE: 46332500 32.9688 -111.644 -439.217 -360.767 -368.896 -279.124 -379.703 -321.545 -128.989 PRESSAVG: 46332500 -0.5315 2.57101 12.527 2.57101 16.7582 39.8285 12.527 39.8285 33.9182 GPRESSAVG: 46332500 0.093332 2.81192 12.2634 3.75937 16.8586 41.1607 12.0264 38.5797 31.1539 TIMING: 46332500 CPU: 74043.2, 0.00956897/step Wall: 74043.2, 0.00956897/step, 9.74839 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46332500 1911.2912 10603.9080 6900.3403 94.7121 -81424.0691 552.2671 0.0000 0.0000 24631.9138 -36729.6366 313.0256 -61361.5504 -36556.6081 310.6817 -188.1463 -154.9721 351275.2799 16.7150 16.0353 PRESSURE: 46333000 -685.043 -228.705 -435.002 -228.705 -342.331 -58.2182 -435.002 -58.2182 212.204 GPRESSURE: 46333000 -533.697 -218.347 -208.585 -261.383 -339.626 -122.981 -319.094 -88.6298 202.531 PRESSAVG: 46333000 -2.98961 -50.7603 -61.4259 -50.7603 9.44641 26.4544 -61.4259 26.4544 3.46158 GPRESSAVG: 46333000 -3.04951 -50.979 -60.2669 -49.3099 8.74433 24.8323 -62.4481 27.8351 4.01897 TIMING: 46333000 CPU: 74047.9, 0.00956671/step Wall: 74047.9, 0.00956671/step, 9.74476 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46333000 1931.8231 10353.3766 6906.7400 102.5854 -81565.8148 819.4957 0.0000 0.0000 24515.3156 -36936.4785 311.5438 -61451.7941 -36763.9945 311.2840 -271.7235 -223.5971 352479.0254 3.3061 3.2379 PRESSURE: 46333500 404.587 38.719 -262.101 38.719 494.717 13.2771 -262.101 13.2771 -5.83762 GPRESSURE: 46333500 578.2 -49.6704 -218.247 -95.8418 430.261 135.996 -126.534 31.1958 13.9655 PRESSAVG: 46333500 20.173 4.24403 19.6538 4.24403 -14.464 22.3901 19.6538 22.3901 -6.33518 GPRESSAVG: 46333500 21.7953 5.9573 21.3832 4.35199 -13.2398 22.192 19.2452 22.4671 -6.17852 TIMING: 46333500 CPU: 74052.7, 0.00954035/step Wall: 74052.7, 0.00954035/step, 9.71659 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46333500 1911.8362 10459.0465 6908.3860 97.9127 -81357.5713 712.9016 0.0000 0.0000 24410.2319 -36857.2563 310.2084 -61267.4883 -36682.9861 310.3835 297.8219 340.8089 352653.3756 -0.2087 0.7923 LDB: ============= START OF LOAD BALANCING ============== 74056.8 LDB: ============== END OF LOAD BALANCING =============== 74056.8 LDB: =============== DONE WITH MIGRATION ================ 74056.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74057.2 LDB: Largest compute 2632 load 0.043499 is 13.3% of average load 0.328186 LDB: Average compute 0.012398 is 3.8% of average load 0.328186 LDB: TIME 74057.2 LOAD: AVG 0.328186 MAX 0.347982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74057.2 LOAD: AVG 0.328186 MAX 0.347982 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74057.2 LOAD: AVG 0.328186 MAX 0.347435 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74057.2 LDB: =============== DONE WITH MIGRATION ================ 74057.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46334000 529.491 211.192 13.4526 211.192 261.461 129.307 13.4526 129.307 253.028 GPRESSURE: 46334000 485.214 310.881 85.6726 124.266 330.283 -1.46581 115.694 160.471 261.794 PRESSAVG: 46334000 -18.0903 9.26075 4.42287 9.26075 -31.3169 56.9876 4.42287 56.9876 -3.09435 GPRESSAVG: 46334000 -19.3896 10.9804 4.45573 9.35917 -31.4673 56.563 5.21252 57.2998 -0.636319 TIMING: 46334000 CPU: 74057.5, 0.00964576/step Wall: 74057.5, 0.00964576/step, 9.8226 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46334000 1913.5761 10354.6269 6880.4910 98.1369 -81620.1414 827.9242 0.0000 0.0000 24540.2301 -37005.1561 311.8604 -61545.3862 -36817.9527 310.3248 347.9935 359.0968 351206.7172 -17.5005 -17.1644 PRESSURE: 46334500 75.6795 -68.8767 -280.123 -68.8767 115.623 62.2323 -280.123 62.2323 -141.389 GPRESSURE: 46334500 24.4475 51.2536 -265.539 -161.114 78.3509 -206.357 -275.808 93.5563 -23.0936 PRESSAVG: 46334500 1.00862 -8.5695 23.4534 -8.5695 -44.4821 -53.7063 23.4534 -53.7063 -11.8568 GPRESSAVG: 46334500 0.599254 -10.5255 23.5719 -7.5498 -42.6811 -53.4648 24.7398 -54.5107 -10.6993 TIMING: 46334500 CPU: 74062.3, 0.00955852/step Wall: 74062.3, 0.00955852/step, 9.73243 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46334500 1910.2817 10378.6704 6875.2164 91.7048 -81311.5742 682.9665 0.0000 0.0000 24527.7542 -36844.9802 311.7019 -61372.7344 -36661.7098 310.7428 16.6377 26.5682 351929.2970 -18.4434 -17.5937 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 83.9067 108.226 297.467 108.226 276.133 -33.984 297.467 -33.984 -346.172 GPRESSURE: 46335000 40.5743 11.6418 160.403 4.86061 368.495 -78.1094 136.641 -16.0494 -374.942 PRESSAVG: 46335000 -38.4476 -2.63771 -3.38776 -2.63771 -23.4387 -11.2569 -3.38776 -11.2569 20.1402 GPRESSAVG: 46335000 -39.2745 -1.52166 -2.54538 -3.06715 -24.4218 -10.43 -4.71919 -10.3451 19.6455 TIMING: 46335000 CPU: 74067.1, 0.00961664/step Wall: 74067.1, 0.00961664/step, 9.79027 hours remaining, 3951.738281 MB of memory 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 1917.2219 10397.7984 6838.4134 97.0697 -81775.0963 787.7429 0.0000 0.0000 24453.4289 -37283.4211 310.7574 -61736.8501 -37105.1623 310.3176 4.6225 11.3756 350784.1515 -13.9154 -14.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46335000 LDB: ============= START OF LOAD BALANCING ============== 74072.2 LDB: ============== END OF LOAD BALANCING =============== 74072.2 LDB: =============== DONE WITH MIGRATION ================ 74072.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74072.6 LDB: Largest compute 132 load 0.045822 is 13.9% of average load 0.328480 LDB: Average compute 0.012389 is 3.8% of average load 0.328480 LDB: TIME 74072.6 LOAD: AVG 0.32848 MAX 0.359207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74072.6 LOAD: AVG 0.32848 MAX 0.359207 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74072.6 LOAD: AVG 0.32848 MAX 0.347957 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74072.6 LDB: =============== DONE WITH MIGRATION ================ 74072.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46335500 237.376 -35.7676 -181.064 -35.7676 -80.6564 -692.233 -181.064 -692.233 -211.345 GPRESSURE: 46335500 303.054 -187.822 -192.995 10.7026 -48.9148 -586.175 -133.304 -508.037 -252.066 PRESSAVG: 46335500 18.9295 8.58593 -36.5705 8.58593 -30.6334 -52.2325 -36.5705 -52.2325 -8.72647 GPRESSAVG: 46335500 18.4691 8.82839 -37.504 11.1714 -30.9686 -51.7624 -36.6887 -51.6826 -8.99907 TIMING: 46335500 CPU: 74072, 0.00970342/step Wall: 74072, 0.00970342/step, 9.87727 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46335500 1951.4192 10333.2549 6819.8131 83.3366 -81493.0265 812.4446 0.0000 0.0000 24428.2140 -37064.5440 310.4369 -61492.7580 -36878.9839 309.8110 -18.2083 0.6909 352273.5774 -6.8101 -7.1662 PRESSURE: 46336000 -631.526 -205.187 157.512 -205.187 -322.237 -96.189 157.512 -96.189 -557.807 GPRESSURE: 46336000 -459.377 -19.1612 180.362 -374.297 -406.096 -104.464 148.267 80.2599 -567.577 PRESSAVG: 46336000 16.0491 5.84082 -35.3161 5.84082 -24.1114 -11.009 -35.3161 -11.009 1.99692 GPRESSAVG: 46336000 15.4834 6.13597 -34.035 5.39861 -22.7952 -11.2908 -35.1649 -10.6567 2.19528 TIMING: 46336000 CPU: 74076.8, 0.00957922/step Wall: 74076.8, 0.00957922/step, 9.74952 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46336000 1936.9269 10434.3162 6910.2390 90.4686 -81432.3511 687.1427 0.0000 0.0000 24416.4663 -36956.7914 310.2876 -61373.2577 -36786.2700 309.8460 -503.8565 -477.6831 352373.7691 -2.0218 -1.7055 PRESSURE: 46336500 118.939 90.9791 -341.956 90.9791 333.926 179.268 -341.956 179.268 41.3869 GPRESSURE: 46336500 286.449 5.96982 -486.599 33.9673 239.669 41.1182 -331.007 133.593 62.3033 PRESSAVG: 46336500 -95.665 -7.02737 -21.9737 -7.02737 31.3169 4.18885 -21.9737 4.18885 -5.61789 GPRESSAVG: 46336500 -95.3536 -9.26598 -20.2116 -5.75556 30.4523 5.11401 -21.8081 3.68813 -5.87842 TIMING: 46336500 CPU: 74081.6, 0.00966303/step Wall: 74081.6, 0.00966303/step, 9.83347 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46336500 1923.7275 10374.1242 6857.3839 93.3026 -81583.9982 867.6881 0.0000 0.0000 24231.5941 -37236.1777 307.9383 -61467.7718 -37063.0413 309.0945 164.7506 196.1404 351727.4750 -23.3220 -23.5932 LDB: ============= START OF LOAD BALANCING ============== 74087.6 LDB: ============== END OF LOAD BALANCING =============== 74087.6 LDB: =============== DONE WITH MIGRATION ================ 74087.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74088 LDB: Largest compute 132 load 0.045215 is 13.7% of average load 0.329820 LDB: Average compute 0.012417 is 3.8% of average load 0.329820 LDB: TIME 74088 LOAD: AVG 0.32982 MAX 0.358385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74088 LOAD: AVG 0.32982 MAX 0.358385 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74088 LOAD: AVG 0.32982 MAX 0.349314 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74088 LDB: =============== DONE WITH MIGRATION ================ 74088.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46337000 -565.766 -31.3438 -364.061 -31.3438 -177.962 77.7179 -364.061 77.7179 471.469 GPRESSURE: 46337000 -446.243 -37.8183 -195.352 -247.379 19.7348 116.472 -555.995 -65.3996 229.037 PRESSAVG: 46337000 -56.6802 0.682887 -25.8877 0.682887 -13.4098 -119.212 -25.8877 -119.212 10.0975 GPRESSAVG: 46337000 -56.5878 2.49524 -27.1449 1.09047 -14.3509 -118.825 -26.8494 -120.047 10.0692 TIMING: 46337000 CPU: 74086.4, 0.00969123/step Wall: 74086.4, 0.00969123/step, 9.86083 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46337000 1877.1230 10504.2679 6905.4427 81.9868 -81749.0553 783.2863 0.0000 0.0000 24447.4208 -37149.5279 310.6810 -61596.9487 -36975.6606 309.7178 -90.7528 -65.8239 351356.8430 -19.9975 -20.2899 PRESSURE: 46337500 32.9741 200.339 312.844 200.339 2.88957 434.504 312.844 434.504 -791.394 GPRESSURE: 46337500 -9.16963 316.912 326.479 35.3762 -84.6156 499.329 119.041 365.423 -551.975 PRESSAVG: 46337500 0.981192 26.4089 -43.6434 26.4089 -4.78892 -44.523 -43.6434 -44.523 7.01205 GPRESSAVG: 46337500 -0.13169 25.3394 -44.0485 28.1871 -5.13799 -44.8555 -42.3318 -42.9637 6.87954 TIMING: 46337500 CPU: 74091.3, 0.00975548/step Wall: 74091.3, 0.00975548/step, 9.92485 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46337500 1927.9245 10470.3306 6889.8458 94.3058 -81642.0856 694.6688 0.0000 0.0000 24361.5802 -37203.4299 309.5901 -61565.0101 -37025.4309 309.5513 -251.8435 -215.2535 349465.1625 1.0681 0.5366 PRESSURE: 46338000 327.389 208.497 334.261 208.497 297.597 -528.241 334.261 -528.241 2.41839 GPRESSURE: 46338000 300.878 185.119 354.219 -2.453 289.039 -500.134 351.204 -381.9 52.3871 PRESSAVG: 46338000 53.0855 41.1922 -8.68352 41.1922 -23.021 -28.7954 -8.68352 -28.7954 35.7339 GPRESSAVG: 46338000 52.711 40.9037 -8.67051 42.2978 -21.7684 -27.8698 -9.67615 -29.3494 35.8915 TIMING: 46338000 CPU: 74096.2, 0.00972171/step Wall: 74096.2, 0.00972171/step, 9.88914 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46338000 1867.0353 10413.6103 6904.1388 87.8764 -81552.7380 701.2250 0.0000 0.0000 24310.6927 -37268.1594 308.9434 -61578.8522 -37078.9420 309.3577 209.1349 214.1015 351048.7436 21.9328 22.2780 PRESSURE: 46338500 -727.187 -238.895 76.4578 -238.895 -81.8231 -85.0321 76.4578 -85.0321 -457.323 GPRESSURE: 46338500 -688.84 -130.816 22.5011 -134.257 -214.701 78.6723 101.293 -268.076 -378.65 PRESSAVG: 46338500 18.8927 37.6862 -1.41606 37.6862 -17.821 -18.8636 -1.41606 -18.8636 25.1982 GPRESSAVG: 46338500 18.3424 38.3276 -2.92811 37.1224 -17.6375 -19.3076 0.0479243 -20.4045 24.9399 TIMING: 46338500 CPU: 74101.1, 0.0097281/step Wall: 74101.1, 0.00972809/step, 9.89428 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46338500 1980.6687 10347.3500 6864.0390 95.7859 -81639.9256 609.0384 0.0000 0.0000 24344.7812 -37398.2624 309.3766 -61743.0436 -37214.6442 310.0131 -422.1110 -427.3971 351344.9263 8.7566 8.5483 LDB: ============= START OF LOAD BALANCING ============== 74103.2 LDB: ============== END OF LOAD BALANCING =============== 74103.2 LDB: =============== DONE WITH MIGRATION ================ 74103.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74103.6 LDB: Largest compute 2503 load 0.045016 is 13.7% of average load 0.329210 LDB: Average compute 0.012413 is 3.8% of average load 0.329210 LDB: TIME 74103.6 LOAD: AVG 0.32921 MAX 0.357445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74103.6 LOAD: AVG 0.32921 MAX 0.357445 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74103.6 LOAD: AVG 0.32921 MAX 0.348338 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74103.6 LDB: =============== DONE WITH MIGRATION ================ 74103.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46339000 112.97 -375.92 147.38 -375.92 325.729 7.28788 147.38 7.28788 -124.845 GPRESSURE: 46339000 75.3562 -386.023 47.7166 -335.567 421.67 108.343 226.367 -154.81 -83.706 PRESSAVG: 46339000 33.1668 14.0182 -22.1503 14.0182 -46.3762 -4.72174 -22.1503 -4.72174 9.12073 GPRESSAVG: 46339000 34.2694 14.8497 -19.9986 11.4142 -46.4201 -5.73463 -23.9355 -4.85509 10.5006 TIMING: 46339000 CPU: 74105.9, 0.00975203/step Wall: 74105.9, 0.00975203/step, 9.91728 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46339000 1923.5191 10411.3402 6897.8985 102.5162 -81664.1068 682.0909 0.0000 0.0000 24309.1442 -37337.5978 308.9238 -61646.7420 -37170.7474 310.0592 104.6181 137.7734 351743.9431 -1.3629 -0.5501 PRESSURE: 46339500 -141.519 -285.292 253.042 -285.292 -239.961 126.451 253.042 126.451 -543.614 GPRESSURE: 46339500 -302.45 -434.84 152.95 -232.798 -169.55 51.554 254.581 152.759 -413.754 PRESSAVG: 46339500 -37.1022 -65.2709 -35.3508 -65.2709 0.944004 20.5185 -35.3508 20.5185 39.9983 GPRESSAVG: 46339500 -38.6732 -65.5201 -36.342 -65.3244 2.39238 20.1351 -33.2382 22.4162 41.3501 TIMING: 46339500 CPU: 74110.8, 0.00970263/step Wall: 74110.8, 0.00970263/step, 9.86569 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46339500 1843.4979 10322.5357 6885.6982 86.1471 -81632.9916 680.2831 0.0000 0.0000 24431.1725 -37383.6571 310.4745 -61814.8295 -37213.9963 308.5187 -308.3648 -295.2515 350771.1749 1.2800 1.6898 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 165.809 230.719 91.4896 230.719 47.1627 -175.15 91.4896 -175.15 -299.502 GPRESSURE: 46340000 69.8706 172.86 73.0413 107.973 79.3719 -236.048 266.266 -326.82 -145.661 PRESSAVG: 46340000 -30.6052 -47.6718 10.3936 -47.6718 17.1188 -10.4328 10.3936 -10.4328 1.4257 GPRESSAVG: 46340000 -30.2022 -48.0613 10.9957 -48.7478 17.4617 -8.84183 11.5761 -11.0161 0.40853 TIMING: 46340000 CPU: 74115.6, 0.00973841/step Wall: 74115.6, 0.00973841/step, 9.90072 hours remaining, 3951.738281 MB of memory 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 1867.4855 10320.7736 6857.6943 90.0555 -81569.2932 523.3804 0.0000 0.0000 24355.1795 -37554.7243 309.5088 -61909.9038 -37377.2184 309.2984 -28.8434 1.1938 349367.4089 -4.0202 -4.1107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46340000 LDB: ============= START OF LOAD BALANCING ============== 74118.8 LDB: ============== END OF LOAD BALANCING =============== 74118.8 LDB: =============== DONE WITH MIGRATION ================ 74118.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74119.2 LDB: Largest compute 2514 load 0.044278 is 13.5% of average load 0.328462 LDB: Average compute 0.012440 is 3.8% of average load 0.328462 LDB: TIME 74119.2 LOAD: AVG 0.328462 MAX 0.380693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74119.2 LOAD: AVG 0.328462 MAX 0.380693 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74119.2 LOAD: AVG 0.328462 MAX 0.347541 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74119.2 LDB: =============== DONE WITH MIGRATION ================ 74119.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46340500 -1048.54 105.05 -115.043 105.05 -265.16 36.7333 -115.043 36.7333 686.71 GPRESSURE: 46340500 -865.41 233.969 -153.359 114.487 -318.604 -109.36 -120.72 -3.09539 604.698 PRESSAVG: 46340500 -27.7294 -60.5712 -14.6818 -60.5712 47.187 -58.1864 -14.6818 -58.1864 9.17144 GPRESSAVG: 46340500 -28.25 -60.34 -15.7039 -60.4342 47.6375 -58.3064 -12.9292 -57.1112 9.9901 TIMING: 46340500 CPU: 74120.5, 0.00973724/step Wall: 74120.5, 0.00973724/step, 9.89817 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46340500 1875.7201 10482.3280 6906.1077 90.4313 -81678.1479 628.9835 0.0000 0.0000 24650.5645 -37044.0127 313.2626 -61694.5772 -36871.1640 309.3904 -208.9958 -193.1055 348856.1968 9.5430 9.7925 PRESSURE: 46341000 -118.114 16.8738 -447.298 16.8738 508.39 43.1802 -447.298 43.1802 25.2264 GPRESSURE: 46341000 -199.326 -30.1639 -567.121 132.766 597.255 12.6788 -815.127 -61.3474 10.7715 PRESSAVG: 46341000 -11.1197 -0.0227608 -74.1018 -0.0227609 -8.83669 17.6119 -74.1018 17.6119 50.2252 GPRESSAVG: 46341000 -10.6746 -1.65062 -77.151 -0.324052 -7.58668 16.3961 -74.3338 18.0326 49.1952 TIMING: 46341000 CPU: 74125.4, 0.00970054/step Wall: 74125.4, 0.00970054/step, 9.85952 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46341000 1901.2089 10496.8196 6891.9399 87.7646 -81430.9995 603.9571 0.0000 0.0000 24395.6873 -37053.6220 310.0236 -61449.3093 -36872.9424 310.9578 138.5006 136.2335 350089.3579 10.0896 10.3113 PRESSURE: 46341500 17.3276 -204.712 -297.067 -204.712 103.712 -361.36 -297.067 -361.36 432.695 GPRESSURE: 46341500 -75.4043 -182.749 -234.459 -184.931 241.228 -379.195 -315.499 -19.1737 400.732 PRESSAVG: 46341500 4.45702 7.18218 -6.67449 7.18218 -20.3107 -39.1644 -6.67449 -39.1644 17.2759 GPRESSAVG: 46341500 3.07364 9.11212 -5.17146 6.85011 -20.6875 -38.7146 -5.72609 -38.8505 18.0994 TIMING: 46341500 CPU: 74130.2, 0.00972065/step Wall: 74130.2, 0.00972065/step, 9.87861 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46341500 1879.0388 10386.9823 6932.0966 91.2919 -81479.6411 462.5934 0.0000 0.0000 24554.9115 -37172.7266 312.0470 -61727.6381 -36985.7132 310.5055 184.5783 188.8518 350231.3309 0.4741 0.1618 LDB: ============= START OF LOAD BALANCING ============== 74134.4 LDB: ============== END OF LOAD BALANCING =============== 74134.4 LDB: =============== DONE WITH MIGRATION ================ 74134.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74134.8 LDB: Largest compute 2503 load 0.043122 is 13.0% of average load 0.330621 LDB: Average compute 0.012467 is 3.8% of average load 0.330621 LDB: TIME 74134.8 LOAD: AVG 0.330621 MAX 0.361939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74134.8 LOAD: AVG 0.330621 MAX 0.361939 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74134.8 LOAD: AVG 0.330621 MAX 0.349919 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74134.8 LDB: =============== DONE WITH MIGRATION ================ 74134.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46342000 -392.486 -17.9346 307.968 -17.9346 -139.026 237.066 307.968 237.066 -21.0407 GPRESSURE: 46342000 -375.593 -50.2871 369.528 -69.8163 -19.6818 392.799 50.2278 219.358 -145.942 PRESSAVG: 46342000 -4.8637 -22.4409 13.2764 -22.4409 65.9927 30.2197 13.2764 30.2197 0.538135 GPRESSAVG: 46342000 -3.9501 -22.3453 12.5175 -22.9191 64.9389 31.4539 11.1269 30.715 -1.44423 TIMING: 46342000 CPU: 74135.1, 0.00974612/step Wall: 74135.1, 0.00974612/step, 9.90314 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46342000 1869.6446 10445.0273 6924.4238 88.4596 -81520.0136 649.9781 0.0000 0.0000 24134.1711 -37408.3091 306.7002 -61542.4803 -37232.8133 309.4093 -184.1845 -180.4056 350985.0275 20.5557 19.8482 PRESSURE: 46342500 -49.9142 -18.5166 152.405 -18.5166 321.362 -29.5536 152.405 -29.5536 86.9324 GPRESSURE: 46342500 -134.514 112.192 -61.1419 -48.9056 405.406 -242.278 128.715 16.4752 120.946 PRESSAVG: 46342500 -55.4478 -22.2081 0.939338 -22.2081 22.0705 29.4914 0.939338 29.4914 27.4256 GPRESSAVG: 46342500 -55.8282 -21.2392 1.19786 -21.4463 20.8259 31.3775 1.83761 29.9082 28.8343 TIMING: 46342500 CPU: 74139.9, 0.00966379/step Wall: 74139.9, 0.00966379/step, 9.81814 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46342500 1894.9120 10482.9491 6903.9968 88.0546 -81791.9250 753.9319 0.0000 0.0000 24429.2160 -37238.8645 310.4497 -61668.0805 -37055.9588 309.1763 119.4601 130.6128 349604.8907 -1.9839 -2.0560 PRESSURE: 46343000 -106.373 -52.555 -219.002 -52.555 201.752 306.894 -219.002 306.894 -160.127 GPRESSURE: 46343000 -81.0832 -109.933 -108.162 -70.0295 333.407 384.617 -62.9445 291.608 -244.651 PRESSAVG: 46343000 -14.3668 14.4926 -73.8067 14.4926 53.5862 32.2079 -73.8067 32.2079 45.354 GPRESSAVG: 46343000 -14.1271 14.2278 -74.4615 16.3008 53.2747 33.2426 -72.0341 30.6748 48.0268 TIMING: 46343000 CPU: 74144.8, 0.00971906/step Wall: 74144.8, 0.00971906/step, 9.87294 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46343000 1904.9875 10506.8307 6940.3625 92.9997 -81563.9335 714.6547 0.0000 0.0000 24328.2408 -37075.8576 309.1664 -61404.0983 -36901.9209 309.5811 -21.5825 2.5576 350269.4823 28.1911 29.0581 LDB: ============= START OF LOAD BALANCING ============== 74149.9 LDB: ============== END OF LOAD BALANCING =============== 74149.9 LDB: =============== DONE WITH MIGRATION ================ 74149.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74150.3 LDB: Largest compute 132 load 0.046724 is 14.2% of average load 0.330169 LDB: Average compute 0.012453 is 3.8% of average load 0.330169 LDB: TIME 74150.3 LOAD: AVG 0.330169 MAX 0.360748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74150.3 LOAD: AVG 0.330169 MAX 0.360748 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74150.3 LOAD: AVG 0.330169 MAX 0.348076 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74150.3 LDB: =============== DONE WITH MIGRATION ================ 74150.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46343500 205.745 117.369 27.6891 117.369 -116.496 -90.6494 27.6891 -90.6494 212.826 GPRESSURE: 46343500 199.848 68.6526 10.3193 -11.9683 -116.074 39.2421 87.2537 -270.174 343.008 PRESSAVG: 46343500 16.0722 -31.3151 0.46957 -31.3151 30.4799 39.2064 0.46957 39.2064 -1.98832 GPRESSAVG: 46343500 19.0874 -29.8946 0.445711 -33.3256 29.2076 37.7773 -0.665921 41.7082 -2.67674 TIMING: 46343500 CPU: 74149.7, 0.00975255/step Wall: 74149.7, 0.00975255/step, 9.90561 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46343500 1883.9569 10602.0297 6952.3045 97.2640 -81663.1420 749.7968 0.0000 0.0000 24347.5249 -37030.2654 309.4115 -61377.7903 -36856.1213 310.5703 100.6915 142.2608 350671.4125 14.8546 15.2061 PRESSURE: 46344000 -333.733 -225.446 97.2079 -225.446 46.7726 25.0854 97.2079 25.0854 516.413 GPRESSURE: 46344000 -132.589 -108.74 357.534 -169.985 -99.4634 43.8672 -110.339 -261.701 485.848 PRESSAVG: 46344000 -37.1917 7.15722 -17.5196 7.15722 50.0483 24.1411 -17.5196 24.1411 2.40975 GPRESSAVG: 46344000 -38.2523 6.42158 -17.9606 7.84239 49.1553 23.653 -19.0637 22.9454 2.81298 TIMING: 46344000 CPU: 74154.5, 0.00962142/step Wall: 74154.5, 0.00962142/step, 9.77108 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46344000 1939.1510 10466.3704 6922.3233 94.9980 -81756.3344 703.5384 0.0000 0.0000 24457.8920 -37172.0613 310.8141 -61629.9533 -36991.4847 310.2447 76.4843 84.5986 351298.9224 5.0888 4.5720 PRESSURE: 46344500 230.821 -284.574 19.0386 -284.574 263.256 -7.3573 19.0386 -7.3573 64.5254 GPRESSURE: 46344500 327.703 -283.352 12.2128 -275.821 261.924 178.509 62.2707 -12.241 19.3156 PRESSAVG: 46344500 -3.42399 -21.7926 -36.4831 -21.7926 26.569 2.08848 -36.4831 2.08848 30.9778 GPRESSAVG: 46344500 -5.24436 -22.5099 -35.7972 -21.8232 28.0044 3.60102 -38.1631 1.73277 29.5751 TIMING: 46344500 CPU: 74159.3, 0.00967047/step Wall: 74159.3, 0.00967047/step, 9.81956 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46344500 1971.9269 10421.8744 6927.7354 88.0954 -81359.4945 595.9762 0.0000 0.0000 24310.7794 -37043.1068 308.9445 -61353.8863 -36864.7974 310.0694 186.2008 202.9809 351732.0023 18.0409 17.4450 LDB: ============= START OF LOAD BALANCING ============== 74165.4 LDB: ============== END OF LOAD BALANCING =============== 74165.4 LDB: =============== DONE WITH MIGRATION ================ 74165.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74165.8 LDB: Largest compute 2514 load 0.043782 is 13.3% of average load 0.329707 LDB: Average compute 0.012420 is 3.8% of average load 0.329707 LDB: TIME 74165.8 LOAD: AVG 0.329707 MAX 0.358145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74165.8 LOAD: AVG 0.329707 MAX 0.358145 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74165.8 LOAD: AVG 0.329707 MAX 0.347655 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74165.8 LDB: =============== DONE WITH MIGRATION ================ 74165.8 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 135.921 -129.056 321.545 -129.056 587.936 336.415 321.545 336.415 254.949 GPRESSURE: 46345000 327.529 -121.682 312.954 -222.121 572.308 217.506 278.337 228.245 189.498 PRESSAVG: 46345000 30.6519 -7.94245 -17.2739 -7.94245 -26.8872 -25.8404 -17.2739 -25.8404 -12.3378 GPRESSAVG: 46345000 30.3419 -9.527 -16.8724 -8.29927 -28.2603 -24.307 -19.0218 -25.4475 -13.1535 TIMING: 46345000 CPU: 74164.2, 0.00976722/step Wall: 74164.2, 0.00976722/step, 9.91644 hours remaining, 3951.738281 MB of memory 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 1837.7166 10394.5250 6959.2415 92.6398 -81752.0521 878.7651 0.0000 0.0000 24486.7924 -37102.3717 311.1813 -61589.1642 -36925.6367 309.4038 326.2688 363.1117 351334.1569 -2.8577 -3.6906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46345000 PRESSURE: 46345500 395.175 -256.943 11.742 -256.943 113.457 -94.5159 11.742 -94.5159 -7.53032 GPRESSURE: 46345500 467.267 -267.641 -78.5463 -189.145 242.413 -100.163 -144.759 -123.896 -129.613 PRESSAVG: 46345500 8.99902 -25.7452 33.8273 -25.7452 2.27728 -12.6006 33.8273 -12.6006 -4.03131 GPRESSAVG: 46345500 7.96353 -26.8095 34.0842 -24.615 1.58415 -12.9607 33.7941 -12.2109 -3.50025 TIMING: 46345500 CPU: 74169.1, 0.0097408/step Wall: 74169.1, 0.0097408/step, 9.88826 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46345500 1877.8190 10449.0755 6905.0690 84.1664 -81312.1759 604.3821 0.0000 0.0000 24399.5069 -36992.1570 310.0721 -61391.6639 -36816.9650 309.5593 167.0338 193.3555 348900.3626 2.4150 2.0158 PRESSURE: 46346000 -818.449 217.611 -124.779 217.611 -76.6704 -111.557 -124.779 -111.557 485.744 GPRESSURE: 46346000 -584.647 54.9992 -122.273 71.6804 -111.485 13.6166 -208.86 -257.414 337.398 PRESSAVG: 46346000 43.5084 -4.66356 -43.6565 -4.66356 2.40851 -15.5814 -43.6565 -15.5814 27.6472 GPRESSAVG: 46346000 44.3958 -5.48589 -44.9455 -5.83457 1.67188 -15.9887 -43.4804 -16.8039 26.0153 TIMING: 46346000 CPU: 74173.9, 0.00973093/step Wall: 74173.9, 0.00973093/step, 9.87689 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46346000 1938.5269 10579.9281 6936.9655 86.0893 -81457.2160 592.2549 0.0000 0.0000 24468.0903 -36855.3610 310.9437 -61323.4513 -36678.9609 310.7782 -136.4581 -119.5779 350872.9565 24.5214 24.0276 PRESSURE: 46346500 -299.237 264.572 -69.9161 264.572 -225.565 216.568 -69.9161 216.568 447.108 GPRESSURE: 46346500 -116.99 86.4178 21.0575 221.021 -273.167 325.831 67.3048 1.13125 303.974 PRESSAVG: 46346500 48.9423 29.9286 -71.0161 29.9286 -20.847 15.0687 -71.0161 15.0687 1.39742 GPRESSAVG: 46346500 47.2636 31.7115 -70.8057 31.2858 -19.8635 13.1029 -68.5311 17.0198 2.00113 TIMING: 46346500 CPU: 74178.8, 0.00978226/step Wall: 74178.8, 0.00978226/step, 9.92764 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46346500 1876.4683 10325.7124 6901.4024 100.2980 -81427.3740 765.7245 0.0000 0.0000 24324.1016 -37133.6667 309.1138 -61457.7684 -36960.9866 310.8218 -25.8983 -28.7279 351665.2054 9.8309 9.8004 LDB: ============= START OF LOAD BALANCING ============== 74181 LDB: ============== END OF LOAD BALANCING =============== 74181 LDB: =============== DONE WITH MIGRATION ================ 74181 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74181.4 LDB: Largest compute 584 load 0.042364 is 12.9% of average load 0.328484 LDB: Average compute 0.012433 is 3.8% of average load 0.328484 LDB: TIME 74181.4 LOAD: AVG 0.328484 MAX 0.353842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74181.4 LOAD: AVG 0.328484 MAX 0.353842 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74181.4 LOAD: AVG 0.328484 MAX 0.347754 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74181.4 LDB: =============== DONE WITH MIGRATION ================ 74181.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46347000 665.763 -77.6782 -74.7088 -77.6782 525.01 262.972 -74.7088 262.972 99.5492 GPRESSURE: 46347000 565.844 -4.47006 88.853 88.6159 598.204 218.763 -60.8314 -30.8233 201.648 PRESSAVG: 46347000 39.6225 -21.3891 16.3942 -21.3891 16.6273 52.5629 16.3942 52.5629 -11.9872 GPRESSAVG: 46347000 40.2531 -21.5438 15.169 -22.2737 18.8076 52.3458 16.1539 52.7779 -11.5156 TIMING: 46347000 CPU: 74183.7, 0.0097631/step Wall: 74183.7, 0.0097631/step, 9.90683 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46347000 1875.3061 10374.5607 6913.9947 89.2731 -81259.5299 795.0900 0.0000 0.0000 24348.0391 -36863.2663 309.4180 -61211.3054 -36683.8120 310.0441 430.1076 455.2320 352120.1795 14.7542 15.8484 PRESSURE: 46347500 312.722 331.575 40.3783 331.575 538.656 -87.1049 40.3783 -87.1049 32.2863 GPRESSURE: 46347500 277.791 271.266 91.2313 173.043 576.392 -221.482 9.51142 -56.2912 143.924 PRESSAVG: 46347500 24.2985 11.1275 34.4941 11.1275 -22.0662 24.484 34.4941 24.484 -7.15534 GPRESSAVG: 46347500 22.1473 11.594 34.2871 11.1364 -20.9221 26.2522 37.4903 24.3792 -6.44345 TIMING: 46347500 CPU: 74188.5, 0.00966618/step Wall: 74188.5, 0.00966618/step, 9.80714 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46347500 1876.2524 10339.5517 6873.2191 97.0015 -81353.5273 637.2805 0.0000 0.0000 24438.3341 -37091.8880 310.5655 -61530.2221 -36910.8439 309.8959 294.5550 332.7020 351770.6072 -1.6410 -1.7394 PRESSURE: 46348000 -384.468 25.0523 57.9581 25.0523 351.86 -231.932 57.9581 -231.932 -455.354 GPRESSURE: 46348000 -364.238 26.2428 -1.50366 -9.08503 411.954 -27.0496 108.521 -369.453 -455.811 PRESSAVG: 46348000 -52.0977 11.7247 8.47763 11.7247 23.6989 19.482 8.47763 19.482 -27.2021 GPRESSAVG: 46348000 -52.3874 11.2242 9.15836 10.8386 22.9254 19.4777 8.56719 17.8754 -25.5594 TIMING: 46348000 CPU: 74193.3, 0.00958288/step Wall: 74193.3, 0.00958288/step, 9.7213 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46348000 1906.9498 10416.7514 6846.8338 89.4944 -81350.6706 650.4271 0.0000 0.0000 24590.4598 -36849.7544 312.4988 -61440.2142 -36670.5954 310.3883 -162.6538 -136.0314 353134.3040 -18.5336 -18.3405 LDB: ============= START OF LOAD BALANCING ============== 74196.5 LDB: ============== END OF LOAD BALANCING =============== 74196.5 LDB: =============== DONE WITH MIGRATION ================ 74196.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74196.9 LDB: Largest compute 2515 load 0.043680 is 13.3% of average load 0.328129 LDB: Average compute 0.012359 is 3.8% of average load 0.328129 LDB: TIME 74196.9 LOAD: AVG 0.328129 MAX 0.354684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74196.9 LOAD: AVG 0.328129 MAX 0.354684 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74196.9 LOAD: AVG 0.328129 MAX 0.346949 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74196.9 LDB: =============== DONE WITH MIGRATION ================ 74196.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46348500 234.853 12.7689 -48.229 12.7689 -126.361 -50.9805 -48.229 -50.9805 90.0286 GPRESSURE: 46348500 222.387 -77.5964 -126.79 -53.7257 -7.09443 -87.7681 -75.7977 145.661 44.9194 PRESSAVG: 46348500 -49.087 -15.67 24.8635 -15.67 47.7817 13.0324 24.8635 13.0324 -31.9861 GPRESSAVG: 46348500 -49.7404 -13.6714 25.1016 -15.5481 47.7433 15.0491 23.1286 14.485 -33.767 TIMING: 46348500 CPU: 74198.1, 0.0096035/step Wall: 74198.1, 0.0096035/step, 9.74089 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46348500 1925.9615 10322.3154 6864.7117 86.9720 -81155.3224 557.2813 0.0000 0.0000 24545.0449 -36853.0357 311.9216 -61398.0806 -36680.7676 310.6613 66.1733 86.7374 351447.2949 -11.0971 -11.9214 PRESSURE: 46349000 -276.265 -175.901 -186.196 -175.901 -290.03 -431.671 -186.196 -431.671 -143.479 GPRESSURE: 46349000 -232.361 -53.7904 -162.675 -386.309 -162.956 -413.661 -413.628 -447.945 -239.13 PRESSAVG: 46349000 0.57523 38.1282 28.4473 38.1282 18.8391 0.944242 28.4473 0.944242 -4.41023 GPRESSAVG: 46349000 0.570175 36.5606 29.7671 37.7338 18.6024 0.795197 26.5735 1.03876 -4.33074 TIMING: 46349000 CPU: 74203, 0.0097168/step Wall: 74203, 0.0097168/step, 9.85445 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46349000 1919.5467 10513.3762 6921.0665 78.2976 -81326.3804 511.0125 0.0000 0.0000 24546.1980 -36836.8827 311.9363 -61383.0808 -36665.3359 311.2107 -236.5916 -211.4824 349682.0905 5.0014 4.9473 PRESSURE: 46349500 -650.069 -277.165 41.676 -277.165 -123.26 -18.6465 41.676 -18.6465 -668.639 GPRESSURE: 46349500 -531.298 -265.907 228.654 -362.829 -151.833 104.602 -49.8361 -246.84 -677.54 PRESSAVG: 46349500 9.14632 -91.2971 -41.9443 -91.2971 -38.7236 -48.208 -41.9443 -48.208 14.5317 GPRESSAVG: 46349500 9.20131 -90.3393 -40.8041 -90.7408 -37.1226 -48.3862 -40.9168 -48.4447 14.4257 TIMING: 46349500 CPU: 74207.8, 0.0096763/step Wall: 74207.8, 0.0096763/step, 9.81203 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46349500 1912.5015 10431.9953 6916.9466 88.2589 -81395.8868 634.3718 0.0000 0.0000 24299.8978 -37111.9149 308.8063 -61411.8127 -36937.5443 310.6594 -480.6560 -453.5574 351691.9553 -5.0152 -4.4985 LDB: ============= START OF LOAD BALANCING ============== 74212 LDB: ============== END OF LOAD BALANCING =============== 74212 LDB: =============== DONE WITH MIGRATION ================ 74212 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74212.3 LDB: Largest compute 2503 load 0.043199 is 13.1% of average load 0.328676 LDB: Average compute 0.012397 is 3.8% of average load 0.328676 LDB: TIME 74212.3 LOAD: AVG 0.328676 MAX 0.350997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74212.3 LOAD: AVG 0.328676 MAX 0.350997 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74212.3 LOAD: AVG 0.328676 MAX 0.347354 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74212.4 LDB: =============== DONE WITH MIGRATION ================ 74212.4 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 176.801 176.18 -140.193 176.18 645.242 -54.1431 -140.193 -54.1431 579.556 GPRESSURE: 46350000 284.935 234.791 -66.6695 109.033 524.909 -33.6814 -115.167 -102.944 606.559 PRESSAVG: 46350000 -33.8477 -111.054 21.5366 -111.054 -16.0549 29.7004 21.5366 29.7004 -7.808 GPRESSAVG: 46350000 -34.4307 -111.632 20.8002 -110.938 -17.8003 29.6838 19.6029 28.5618 -8.93978 TIMING: 46350000 CPU: 74212.7, 0.00970478/step Wall: 74212.7, 0.00970478/step, 9.83956 hours remaining, 3951.738281 MB of memory 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 1861.1936 10408.6641 6884.7805 84.5380 -81326.2526 789.5475 0.0000 0.0000 24171.3594 -37126.1695 307.1728 -61297.5288 -36945.1529 309.4135 467.1998 472.1342 351747.9106 -19.2369 -20.3903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46350000 PRESSURE: 46350500 -218.713 279.994 220.926 279.994 480.195 -103.92 220.926 -103.92 -77.1917 GPRESSURE: 46350500 -105.76 141.471 170.93 381.218 402.565 -235.566 104.663 -75.7361 -25.1716 PRESSAVG: 46350500 -57.4461 -49.1291 -8.64438 -49.1291 83.9567 -1.5526 -8.64438 -1.5526 -16.5137 GPRESSAVG: 46350500 -56.4075 -50.3236 -9.30803 -51.3666 84.8541 -0.603014 -9.60393 -1.71894 -14.9714 TIMING: 46350500 CPU: 74217.5, 0.0097233/step Wall: 74217.5, 0.0097233/step, 9.857 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46350500 1913.0366 10410.6891 6892.9515 97.6195 -81596.6607 842.5769 0.0000 0.0000 24328.8188 -37110.9682 309.1738 -61439.7870 -36943.1523 309.9470 61.4302 90.5445 351693.7007 3.3323 4.4917 PRESSURE: 46351000 208.485 354.558 -21.5456 354.558 -199.498 -80.2309 -21.5456 -80.2309 -140.749 GPRESSURE: 46351000 164.547 209.861 81.0563 313.79 -56.1316 5.8839 -29.8005 29.7011 -130.101 PRESSAVG: 46351000 -36.2992 -10.3389 -15.4928 -10.3389 -2.22459 39.6831 -15.4928 39.6831 -5.10482 GPRESSAVG: 46351000 -35.3604 -9.7214 -17.0145 -10.8516 -1.47611 40.1935 -13.8286 40.651 -7.00992 TIMING: 46351000 CPU: 74222.4, 0.00973063/step Wall: 74222.4, 0.00973063/step, 9.86307 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46351000 1887.2721 10367.5541 6913.1863 94.5740 -81336.5314 591.0750 0.0000 0.0000 24581.2481 -36901.6218 312.3817 -61482.8699 -36730.6045 310.4546 -43.9207 -7.2284 351944.4558 -14.5429 -14.6155 LDB: ============= START OF LOAD BALANCING ============== 74227.5 LDB: ============== END OF LOAD BALANCING =============== 74227.5 LDB: =============== DONE WITH MIGRATION ================ 74227.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74227.9 LDB: Largest compute 2744 load 0.043091 is 13.1% of average load 0.328834 LDB: Average compute 0.012444 is 3.8% of average load 0.328834 LDB: TIME 74227.9 LOAD: AVG 0.328834 MAX 0.358681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74227.9 LOAD: AVG 0.328834 MAX 0.358681 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74227.9 LOAD: AVG 0.328834 MAX 0.348278 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74227.9 LDB: =============== DONE WITH MIGRATION ================ 74227.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46351500 365.647 -73.2051 120.552 -73.2051 119.689 -103.981 120.552 -103.981 -352.089 GPRESSURE: 46351500 302.92 0.840804 136.304 -77.6093 143.049 -141.269 31.3232 -126.431 -302.775 PRESSAVG: 46351500 87.6605 34.0888 1.85639 34.0888 -23.6521 4.98701 1.85639 4.98701 34.3058 GPRESSAVG: 46351500 88.4673 35.3998 0.343658 33.5814 -23.8565 4.6366 4.23137 4.16377 34.2106 TIMING: 46351500 CPU: 74227.3, 0.00979518/step Wall: 74227.3, 0.00979518/step, 9.92714 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46351500 1889.0740 10463.8215 6843.2357 92.8596 -81201.6437 427.7959 0.0000 0.0000 24538.4149 -36946.4422 311.8374 -61484.8570 -36768.0416 310.9578 44.4157 47.7317 352017.9095 32.7714 32.9405 PRESSURE: 46352000 -61.8054 -92.3259 361.726 -92.3259 57.4836 -189.082 361.726 -189.082 -448.052 GPRESSURE: 46352000 7.90387 -32.8503 186.55 68.5112 3.08056 -70.3281 231.992 -110.275 -419.658 PRESSAVG: 46352000 -18.7089 -24.371 55.1284 -24.371 -32.4351 49.9797 55.1284 49.9797 -20.4761 GPRESSAVG: 46352000 -18.743 -23.0809 54.9602 -25.1579 -34.0444 47.4309 52.0448 51.1712 -21.1102 TIMING: 46352000 CPU: 74232.1, 0.00968085/step Wall: 74232.1, 0.00968085/step, 9.80993 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46352000 1927.4609 10495.4980 6846.9037 88.8735 -81488.3903 489.4065 0.0000 0.0000 24380.4695 -37259.7781 309.8302 -61640.2476 -37090.0834 310.0752 -150.7911 -136.2245 350515.2657 -23.8734 -24.6325 PRESSURE: 46352500 -281.728 -70.2874 274.279 -70.2874 13.9978 -99.1189 274.279 -99.1189 -32.6047 GPRESSURE: 46352500 -153.875 -98.1055 221.525 83.0073 57.3371 -239.475 165.766 -40.3296 -128.64 PRESSAVG: 46352500 -3.02213 20.9006 -4.9214 20.9006 -23.4329 -31.7627 -4.9214 -31.7627 9.9217 GPRESSAVG: 46352500 -2.73781 20.7646 -3.90092 21.6025 -21.8196 -32.0242 -4.5189 -29.3459 7.58564 TIMING: 46352500 CPU: 74237, 0.00973142/step Wall: 74237, 0.00973142/step, 9.85982 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46352500 1873.2158 10412.5393 6826.0352 86.8152 -81361.9890 726.3187 0.0000 0.0000 24482.8243 -36954.2405 311.1309 -61437.0648 -36769.9470 310.3864 -100.1118 -75.0595 352338.8109 -5.5111 -5.6573 LDB: ============= START OF LOAD BALANCING ============== 74243 LDB: ============== END OF LOAD BALANCING =============== 74243 LDB: =============== DONE WITH MIGRATION ================ 74243 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74243.4 LDB: Largest compute 2632 load 0.042172 is 12.9% of average load 0.327576 LDB: Average compute 0.012396 is 3.8% of average load 0.327576 LDB: TIME 74243.4 LOAD: AVG 0.327576 MAX 0.354598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74243.4 LOAD: AVG 0.327576 MAX 0.354598 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74243.4 LOAD: AVG 0.327576 MAX 0.346753 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74243.4 LDB: =============== DONE WITH MIGRATION ================ 74243.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46353000 47.9139 -322.256 -60.8139 -322.256 -322.491 96.1079 -60.8139 96.1079 -71.7373 GPRESSURE: 46353000 137.189 -305.419 -127.101 -160.94 -273.989 77.3877 1.34189 -12.3158 -162.625 PRESSAVG: 46353000 -59.4244 -14.1563 -8.95203 -14.1563 5.49724 7.13915 -8.95203 7.13915 -20.364 GPRESSAVG: 46353000 -57.73 -13.1714 -10.3222 -14.0229 5.63619 5.3171 -6.91304 5.83835 -19.4543 TIMING: 46353000 CPU: 74241.8, 0.00965193/step Wall: 74241.8, 0.00965193/step, 9.77794 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46353000 1883.3606 10450.1034 6851.5604 90.7572 -81295.4937 756.4677 0.0000 0.0000 24362.3162 -36900.9281 309.5995 -61263.2443 -36730.9272 311.2294 -115.4382 -99.8083 352129.9421 -24.7637 -23.8494 PRESSURE: 46353500 -219.116 -89.4744 74.3255 -89.4744 -285.309 -201.667 74.3255 -201.667 -540.062 GPRESSURE: 46353500 -319.439 -234.009 24.2067 -100.495 -254.564 -101.438 236.466 -86.564 -429.555 PRESSAVG: 46353500 66.9 -11.3475 -40.1351 -11.3475 -50.6556 -33.0745 -40.1351 -33.0745 11.9626 GPRESSAVG: 46353500 67.4679 -11.7255 -37.6893 -12.3588 -49.2992 -32.5336 -40.4097 -31.2258 12.5183 TIMING: 46353500 CPU: 74246.7, 0.00967022/step Wall: 74246.7, 0.00967022/step, 9.79512 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46353500 1906.2875 10473.8952 6906.5475 86.7987 -81401.6694 733.9235 0.0000 0.0000 24449.7188 -36844.4983 310.7102 -61294.2171 -36668.6910 311.1633 -348.1624 -334.5194 352538.1996 9.4023 10.2290 PRESSURE: 46354000 -571.203 -208.843 -114.947 -208.843 181.39 -53.5244 -114.947 -53.5244 -276.22 GPRESSURE: 46354000 -579.334 -232.9 15.8036 -66.1536 142.054 63.934 -229.093 -67.9329 -192.55 PRESSAVG: 46354000 40.0217 -2.98293 24.3522 -2.98293 -4.99401 4.23766 24.3522 4.23766 -20.2068 GPRESSAVG: 46354000 40.7344 -4.1498 21.9472 -3.0377 -5.19602 4.16041 24.6648 4.32517 -21.2856 TIMING: 46354000 CPU: 74251.5, 0.00957291/step Wall: 74251.5, 0.00957291/step, 9.69523 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46354000 1942.3049 10365.2693 6893.0962 87.9534 -81256.5220 636.4447 0.0000 0.0000 24500.8888 -36830.5644 311.3605 -61331.4533 -36651.0236 310.9504 -222.0112 -209.9434 352096.1119 4.9403 4.7509 PRESSURE: 46354500 -405.322 165.683 279.551 165.683 668.443 203.812 279.551 203.812 -75.8314 GPRESSURE: 46354500 -295.245 84.3643 72.4231 379.676 604.272 166.567 355.191 47.1863 -7.39633 PRESSAVG: 46354500 22.1642 -4.90287 11.1793 -4.90287 22.1154 37.3367 11.1793 37.3367 -9.76967 GPRESSAVG: 46354500 21.4773 -4.59303 9.13719 -5.29698 20.3866 36.4241 12.9838 35.7166 -8.46519 TIMING: 46354500 CPU: 74256.3, 0.00960748/step Wall: 74256.3, 0.00960748/step, 9.72891 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46354500 1910.5951 10533.1652 6876.4361 86.3019 -81435.2369 712.5472 0.0000 0.0000 24384.8933 -36931.2981 309.8864 -61316.1914 -36763.1765 310.7391 62.4299 100.5435 351876.2000 11.5033 11.1329 LDB: ============= START OF LOAD BALANCING ============== 74258.4 LDB: ============== END OF LOAD BALANCING =============== 74258.4 LDB: =============== DONE WITH MIGRATION ================ 74258.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74258.8 LDB: Largest compute 2632 load 0.044801 is 13.7% of average load 0.328092 LDB: Average compute 0.012403 is 3.8% of average load 0.328092 LDB: TIME 74258.8 LOAD: AVG 0.328092 MAX 0.351371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74258.8 LOAD: AVG 0.328092 MAX 0.351371 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74258.8 LOAD: AVG 0.328092 MAX 0.347035 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74258.8 LDB: =============== DONE WITH MIGRATION ================ 74258.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46355000 415.683 302.719 -52.3222 302.719 -173.862 91.3421 -52.3222 91.3421 225.195 GPRESSURE: 46355000 485.624 277.356 -84.5099 124.693 -83.9368 -24.8902 -33.5107 64.9423 110.252 PRESSAVG: 46355000 -14.5253 -56.6321 -8.33492 -56.6321 -76.6495 33.9527 -8.33492 33.9527 -1.03286 GPRESSAVG: 46355000 -13.2089 -56.0414 -8.86305 -57.892 -76.3197 34.4603 -8.2826 33.5328 -1.22911 TIMING: 46355000 CPU: 74261.1, 0.00964061/step Wall: 74261.1, 0.00964061/step, 9.76111 hours remaining, 3951.738281 MB of memory 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 1892.3658 10502.8163 6911.7041 84.7286 -81563.7931 646.7469 0.0000 0.0000 24299.1436 -37226.2880 308.7967 -61525.4316 -37043.2369 309.7308 155.6721 170.6462 350858.4091 -30.7359 -30.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46355000 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: 46355500 -30.5105 334.591 254.518 334.591 645.695 361.955 254.518 361.955 50.2958 GPRESSURE: 46355500 78.0958 225.519 117.983 170.193 602.793 353.249 166.441 114.367 39.3474 PRESSAVG: 46355500 -4.3048 -0.489848 76.6995 -0.489848 2.63925 7.51661 76.6995 7.51661 -5.27361 GPRESSAVG: 46355500 -3.5992 0.460861 77.7531 2.36261 2.52583 9.49521 74.6198 6.0487 -4.28331 TIMING: 46355500 CPU: 74265.9, 0.00963317/step Wall: 74265.9, 0.00963317/step, 9.75224 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46355500 1909.5779 10437.2066 6888.6882 88.5899 -81396.5499 602.0090 0.0000 0.0000 24339.2390 -37131.2394 309.3062 -61470.4784 -36954.0263 310.0095 221.8267 240.0787 350849.2595 -2.3131 -1.7856 PRESSURE: 46356000 382.627 260.987 -103.969 260.987 440.146 -19.9761 -103.969 -19.9761 245.55 GPRESSURE: 46356000 505.125 340.323 -196.329 375.01 442.188 -108.039 -225.597 -47.8901 128.406 PRESSAVG: 46356000 -3.89748 -30.3892 42.2786 -30.3892 -45.0127 33.6206 42.2786 33.6206 -15.9974 GPRESSAVG: 46356000 -3.70255 -30.383 40.4009 -30.4509 -43.9039 33.3485 42.1096 33.8249 -15.6212 TIMING: 46356000 CPU: 74270.7, 0.00964157/step Wall: 74270.7, 0.00964157/step, 9.75941 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46356000 1926.8860 10450.5053 6918.0932 100.9002 -81447.1815 683.2026 0.0000 0.0000 24333.0871 -37034.5072 309.2280 -61367.5943 -36856.7015 309.9995 356.1080 358.5729 350483.2724 -21.6358 -21.0759 LDB: ============= START OF LOAD BALANCING ============== 74273.9 LDB: ============== END OF LOAD BALANCING =============== 74273.9 LDB: =============== DONE WITH MIGRATION ================ 74273.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74274.3 LDB: Largest compute 2619 load 0.044033 is 13.4% of average load 0.328316 LDB: Average compute 0.012386 is 3.8% of average load 0.328316 LDB: TIME 74274.3 LOAD: AVG 0.328316 MAX 0.358302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74274.3 LOAD: AVG 0.328316 MAX 0.358302 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74274.3 LOAD: AVG 0.328316 MAX 0.347803 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74274.3 LDB: =============== DONE WITH MIGRATION ================ 74274.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46356500 67.2213 -315.398 120.425 -315.398 -389.14 -115.609 120.425 -115.609 61.6262 GPRESSURE: 46356500 195.466 -194.829 -42.0338 -379.216 -253.761 -265.6 110.311 -152.927 -119.424 PRESSAVG: 46356500 18.519 -30.5743 -40.8287 -30.5743 -34.8887 -14.6885 -40.8287 -14.6885 14.7322 GPRESSAVG: 46356500 19.0839 -29.9285 -40.5252 -28.3415 -33.6343 -14.7556 -39.6748 -14.3197 14.3678 TIMING: 46356500 CPU: 74275.6, 0.00974726/step Wall: 74275.6, 0.00974726/step, 9.86504 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46356500 1944.9643 10588.9210 6877.6694 91.2727 -81771.9523 782.4356 0.0000 0.0000 24402.1785 -37084.5108 310.1061 -61486.6893 -36913.4674 310.5351 -86.7642 -59.2397 351861.5092 -0.5458 -0.0609 PRESSURE: 46357000 216.718 220.762 10.2133 220.762 -1129.99 -63.4273 10.2133 -63.4273 -256.775 GPRESSURE: 46357000 103.743 122.962 -37.8884 65.4606 -968.13 -76.0757 -70.4479 -165.813 -218.417 PRESSAVG: 46357000 63.5459 -52.5979 5.74705 -52.5979 -46.2817 1.82871 5.74705 1.82871 -0.0787268 GPRESSAVG: 46357000 62.5101 -53.9012 6.29574 -52.2728 -47.742 1.67668 6.5157 0.407357 1.01589 TIMING: 46357000 CPU: 74280.5, 0.00973607/step Wall: 74280.5, 0.00973607/step, 9.85236 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46357000 1898.1611 10318.8948 6894.5068 85.9278 -81742.0607 712.2328 0.0000 0.0000 24357.6210 -37474.7164 309.5398 -61832.3374 -37296.1112 310.0604 -390.0151 -360.9345 351897.9394 5.7285 5.2613 PRESSURE: 46357500 786.546 117.677 240.578 117.677 -50.3587 -155.044 240.578 -155.044 -124.229 GPRESSURE: 46357500 562.657 -3.76319 247.822 178.706 121.158 -187.579 95.486 -19.073 -41.5043 PRESSAVG: 46357500 36.4741 9.85106 -11.236 9.85106 -42.4061 -35.7125 -11.236 -35.7125 12.0657 GPRESSAVG: 46357500 37.8915 9.96778 -11.5341 9.32899 -45.1166 -34.7828 -9.31449 -34.9521 11.7949 TIMING: 46357500 CPU: 74285.3, 0.00974927/step Wall: 74285.3, 0.00974927/step, 9.86437 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46357500 1928.2810 10388.4295 6843.0876 79.2618 -81760.5392 724.0356 0.0000 0.0000 24407.9269 -37389.5168 310.1791 -61797.4437 -37203.1628 309.1759 203.9861 214.1035 349121.4961 2.0445 1.5233 LDB: ============= START OF LOAD BALANCING ============== 74289.5 LDB: ============== END OF LOAD BALANCING =============== 74289.5 LDB: =============== DONE WITH MIGRATION ================ 74289.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74289.8 LDB: Largest compute 2755 load 0.042311 is 12.9% of average load 0.328711 LDB: Average compute 0.012447 is 3.8% of average load 0.328711 LDB: TIME 74289.9 LOAD: AVG 0.328711 MAX 0.353512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74289.9 LOAD: AVG 0.328711 MAX 0.353512 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74289.9 LOAD: AVG 0.328711 MAX 0.347992 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74289.9 LDB: =============== DONE WITH MIGRATION ================ 74289.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46358000 302.656 -130.199 323.47 -130.199 -242.764 -231.533 323.47 -231.533 -465.054 GPRESSURE: 46358000 136.894 164.516 242.401 -84.0704 -13.3053 -265.609 300.468 -74.6355 -440.714 PRESSAVG: 46358000 26.5326 -34.1321 37.3949 -34.1321 11.594 -4.87836 37.3949 -4.87836 17.7099 GPRESSAVG: 46358000 27.2542 -33.3475 38.7299 -32.553 12.9038 -4.60961 36.9139 -4.51502 17.6658 TIMING: 46358000 CPU: 74290.2, 0.00970851/step Wall: 74290.2, 0.00970851/step, 9.82177 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46358000 1897.4701 10334.1730 6853.1904 82.3638 -81527.1101 620.4236 0.0000 0.0000 24310.5583 -37428.9310 308.9417 -61739.4893 -37251.9284 309.4765 -135.0538 -105.7086 349934.7292 18.6122 19.2746 PRESSURE: 46358500 230.712 39.2367 -143.792 39.2367 226.789 -95.408 -143.792 -95.408 470.057 GPRESSURE: 46358500 211.324 -45.5415 -266.044 148.024 248.326 -123.119 -161.27 -222.591 507.68 PRESSAVG: 46358500 10.9889 -53.7897 -14.5547 -53.7897 -11.8295 -32.8052 -14.5547 -32.8052 -29.8454 GPRESSAVG: 46358500 13.0554 -54.916 -16.9992 -52.0367 -13.7788 -30.5609 -13.537 -37.0247 -27.8045 TIMING: 46358500 CPU: 74295.1, 0.00972857/step Wall: 74295.1, 0.00972857/step, 9.84072 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46358500 1921.8954 10433.0874 6830.7548 92.1909 -82087.6357 815.1256 0.0000 0.0000 24251.8167 -37742.7649 308.1952 -61994.5816 -37567.3443 308.3661 309.1859 322.4432 348815.3077 -10.2287 -9.5093 PRESSURE: 46359000 156.28 198.275 304.181 198.275 721.26 -211.657 304.181 -211.657 212.219 GPRESSURE: 46359000 257.915 8.6097 289.324 162.879 783.115 -55.694 200.212 -318.997 89.3292 PRESSAVG: 46359000 -18.8978 -60.0348 46.8238 -60.0348 13.296 -1.4544 46.8238 -1.4544 19.9923 GPRESSAVG: 46359000 -20.3637 -59.5721 47.8741 -59.5462 12.3229 -1.41444 45.9863 -1.49837 19.4043 TIMING: 46359000 CPU: 74299.9, 0.00973642/step Wall: 74299.9, 0.00973642/step, 9.84731 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46359000 1909.6051 10349.5660 6860.1759 97.8121 -81559.9277 827.2574 0.0000 0.0000 24471.4282 -37044.0828 310.9861 -61515.5111 -36862.8693 308.6987 363.2530 376.7864 351027.5383 4.7968 3.7878 LDB: ============= START OF LOAD BALANCING ============== 74305 LDB: ============== END OF LOAD BALANCING =============== 74305 LDB: =============== DONE WITH MIGRATION ================ 74305 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74305.4 LDB: Largest compute 2629 load 0.043405 is 13.2% of average load 0.329317 LDB: Average compute 0.012463 is 3.8% of average load 0.329317 LDB: TIME 74305.4 LOAD: AVG 0.329317 MAX 0.364485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74305.4 LOAD: AVG 0.329317 MAX 0.364485 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74305.4 LOAD: AVG 0.329317 MAX 0.34818 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74305.4 LDB: =============== DONE WITH MIGRATION ================ 74305.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46359500 -90.3513 -77.4468 127.71 -77.4468 -74.4825 -170.325 127.71 -170.325 48.3702 GPRESSURE: 46359500 36.1153 -171.177 145.068 -55.1346 -281.06 -76.4554 -2.87843 -203.832 194.166 PRESSAVG: 46359500 -1.36954 -23.7283 3.31079 -23.7283 -40.0684 15.6748 3.31079 15.6748 -8.35404 GPRESSAVG: 46359500 -1.09077 -24.2827 3.26 -23.0874 -40.9069 14.4488 2.88746 15.687 -7.57582 TIMING: 46359500 CPU: 74304.8, 0.00967765/step Wall: 74304.8, 0.00967765/step, 9.78652 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46359500 1972.0384 10644.5409 6875.9153 102.8299 -81339.5861 574.9816 0.0000 0.0000 24337.0691 -36832.2109 309.2786 -61169.2800 -36658.4133 311.1653 -38.8212 -16.9263 350641.7077 -16.5973 -16.5245 PRESSURE: 46360000 -180.725 22.4203 -128.979 22.4203 -49.3121 -139.999 -128.979 -139.999 -512.968 GPRESSURE: 46360000 -223.45 -173.198 -152.789 19.8509 -71.954 -203.741 27.9877 -54.8821 -492.161 PRESSAVG: 46360000 96.3838 8.92684 55.8111 8.92684 -124.415 28.117 55.8111 28.117 -3.90362 GPRESSAVG: 46360000 95.8209 10.6316 55.5832 10.1145 -124.66 28.5847 54.2915 27.174 -4.54544 TIMING: 46360000 CPU: 74309.6, 0.00974854/step Wall: 74309.6, 0.00974854/step, 9.85686 hours remaining, 3951.738281 MB of memory 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 1900.7113 10567.1852 6900.0784 83.4988 -81615.8024 729.0208 0.0000 0.0000 24391.0011 -37044.3068 309.9640 -61435.3079 -36858.8053 311.3515 -247.6685 -262.5216 350609.1374 -10.6449 -11.1282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46360000 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: 46360500 -106.837 -208.982 -639.425 -208.982 -48.1967 489.237 -639.425 489.237 -307.898 GPRESSURE: 46360500 11.1825 -143.753 -538.025 -226.585 -102.392 431.755 -556.99 544.272 -295.693 PRESSAVG: 46360500 -13.579 -41.534 -4.31154 -41.534 -1.54499 41.0929 -4.31154 41.0929 -24.6248 GPRESSAVG: 46360500 -12.8025 -39.9273 -4.44917 -42.7021 -2.18142 40.2925 -2.98295 40.2122 -23.7117 TIMING: 46360500 CPU: 74314.6, 0.00987691/step Wall: 74314.6, 0.00987691/step, 9.98528 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46360500 1882.7785 10531.2629 6910.6497 81.5270 -81410.4319 645.8257 0.0000 0.0000 24287.2457 -37071.1424 308.6455 -61358.3880 -36898.1711 311.4016 -154.3106 -128.9677 350477.1119 -13.2496 -12.8986 LDB: ============= START OF LOAD BALANCING ============== 74320.6 LDB: ============== END OF LOAD BALANCING =============== 74320.6 LDB: =============== DONE WITH MIGRATION ================ 74320.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74321 LDB: Largest compute 848 load 0.045592 is 13.8% of average load 0.330386 LDB: Average compute 0.012484 is 3.8% of average load 0.330386 LDB: TIME 74321 LOAD: AVG 0.330386 MAX 0.357806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74321 LOAD: AVG 0.330386 MAX 0.357806 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74321 LOAD: AVG 0.330386 MAX 0.350056 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74321.1 LDB: =============== DONE WITH MIGRATION ================ 74321.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46361000 486.631 92.6954 -326.231 92.6954 130.456 -153.116 -326.231 -153.116 1053.6 GPRESSURE: 46361000 375.123 121.854 -194.096 100.475 227.106 -80.9304 -288.1 -322.423 1060.72 PRESSAVG: 46361000 -16.8727 -53.9282 -23.5872 -53.9282 25.388 -9.4164 -23.5872 -9.4164 -4.69101 GPRESSAVG: 46361000 -16.9987 -54.8408 -20.7224 -54.9192 23.1209 -7.77979 -24.8116 -7.36462 -2.6175 TIMING: 46361000 CPU: 74319.4, 0.00973056/step Wall: 74319.4, 0.00973056/step, 9.83597 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46361000 1870.5532 10461.3996 6874.0857 104.5488 -81398.7401 583.5193 0.0000 0.0000 24490.1645 -37014.4690 311.2242 -61504.6335 -36829.9123 311.3108 556.8947 554.3155 349032.3912 1.2748 1.1682 PRESSURE: 46361500 197.473 -10.2954 -10.2479 -10.2954 -100.079 -77.0733 -10.2479 -77.0733 -443.628 GPRESSURE: 46361500 117.993 -23.0625 -64.5984 -60.1467 8.15284 158.744 128.899 43.6392 -422.369 PRESSAVG: 46361500 1.34279 -28.3827 -27.8389 -28.3827 56.2961 47.2314 -27.8389 47.2314 -1.18563 GPRESSAVG: 46361500 -0.368038 -26.6642 -29.5161 -27.1641 55.1604 46.174 -28.9657 47.8706 -1.04166 TIMING: 46361500 CPU: 74324.3, 0.00974196/step Wall: 74324.3, 0.00974196/step, 9.84614 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46361500 1848.6535 10492.6603 6932.9633 87.4055 -81264.7365 500.7816 0.0000 0.0000 24416.1880 -36986.0844 310.2841 -61402.2723 -36803.0998 311.5138 -115.4113 -98.7410 350663.2982 18.8178 17.9169 PRESSURE: 46362000 -430.23 -339.756 -228.834 -339.756 5.37033 23.9608 -228.834 23.9608 144.673 GPRESSURE: 46362000 -307.807 -230.22 -270.483 -238.115 -114.661 145.891 -234.178 225.833 219.006 PRESSAVG: 46362000 1.83286 5.68976 -26.8642 5.68976 25.6092 28.4953 -26.8642 28.4953 -7.93936 GPRESSAVG: 46362000 2.04404 4.99757 -26.7119 5.8283 26.0718 28.4448 -24.5161 28.2062 -7.53482 TIMING: 46362000 CPU: 74329.1, 0.0096615/step Wall: 74329.1, 0.0096615/step, 9.76348 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46362000 1906.8320 10577.3412 6896.8388 87.9929 -81437.6077 798.9616 0.0000 0.0000 24578.9788 -36590.6623 312.3529 -61169.6412 -36421.0297 311.3526 -93.3954 -67.8208 350380.7127 6.5009 6.8603 PRESSURE: 46362500 242.892 -229.172 141.558 -229.172 70.5051 49.0187 141.558 49.0187 -1.68282 GPRESSURE: 46362500 342.187 52.1428 123.891 -118.385 -21.3818 99.7859 118.942 119.772 25.565 PRESSAVG: 46362500 7.16147 -34.386 -51.9664 -34.386 -8.93001 17.1276 -51.9664 17.1276 -7.3881 GPRESSAVG: 46362500 6.63947 -34.2342 -50.6274 -33.2644 -9.21972 16.3155 -53.7718 19.1184 -7.93907 TIMING: 46362500 CPU: 74334, 0.00973463/step Wall: 74334, 0.00973463/step, 9.83604 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46362500 1884.2894 10635.5366 6911.2256 85.7890 -81516.9054 619.5129 0.0000 0.0000 24416.2596 -36964.2924 310.2850 -61380.5519 -36800.9686 311.4296 103.9046 115.4567 351388.1530 -3.0522 -3.5064 LDB: ============= START OF LOAD BALANCING ============== 74336.2 LDB: ============== END OF LOAD BALANCING =============== 74336.2 LDB: =============== DONE WITH MIGRATION ================ 74336.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74336.6 LDB: Largest compute 2613 load 0.044592 is 13.6% of average load 0.328144 LDB: Average compute 0.012410 is 3.8% of average load 0.328144 LDB: TIME 74336.6 LOAD: AVG 0.328144 MAX 0.361296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74336.6 LOAD: AVG 0.328144 MAX 0.361296 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74336.6 LOAD: AVG 0.328144 MAX 0.347528 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74336.6 LDB: =============== DONE WITH MIGRATION ================ 74336.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46363000 -181.559 105.839 125.088 105.839 350.941 202.606 125.088 202.606 -164.902 GPRESSURE: 46363000 -101.231 165.475 61.7705 40.4597 236.389 157.932 56.8863 190.522 -82.5142 PRESSAVG: 46363000 44.4678 -10.2124 -41.1337 -10.2124 -77.3114 -15.1431 -41.1337 -15.1431 -2.13058 GPRESSAVG: 46363000 45.3021 -9.52758 -41.4105 -9.98157 -76.859 -15.1442 -43.2432 -16.5913 -3.36661 TIMING: 46363000 CPU: 74338.9, 0.00973199/step Wall: 74338.9, 0.00973199/step, 9.83202 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46363000 1921.0810 10353.1899 6904.1897 76.8570 -80984.0443 555.9110 0.0000 0.0000 24550.8987 -36621.9170 311.9960 -61172.8157 -36439.1442 311.2074 1.4933 17.5479 352368.2992 -11.6580 -11.6411 PRESSURE: 46363500 22.0909 -90.6604 150.992 -90.6604 -89.99 354.506 150.992 354.506 -313.749 GPRESSURE: 46363500 7.59466 80.0678 107.267 -144.866 -74.0365 301.488 150.596 133.354 -216.144 PRESSAVG: 46363500 27.1102 -5.43028 -2.87592 -5.43028 -40.7095 -33.419 -2.87592 -33.419 25.503 GPRESSAVG: 46363500 25.906 -4.60929 -3.79396 -6.84678 -42.4282 -33.0858 -2.32412 -34.1528 25.4322 TIMING: 46363500 CPU: 74343.7, 0.00966331/step Wall: 74343.7, 0.00966331/step, 9.76128 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46363500 1941.9496 10349.7190 6909.1685 98.5504 -81103.8532 345.3064 0.0000 0.0000 24466.3225 -36992.8368 310.9212 -61459.1593 -36804.3618 311.7487 -127.2161 -94.1953 350831.7904 3.9679 2.9700 PRESSURE: 46364000 -402.217 -360.113 171.003 -360.113 431.231 287.917 171.003 287.917 229.072 GPRESSURE: 46364000 -411.924 -303.849 130.43 -310.936 519.696 339.603 334.763 268.398 256.297 PRESSAVG: 46364000 56.4699 24.5643 -13.3031 24.5643 -56.5544 -2.93741 -13.3031 -2.93741 2.67726 GPRESSAVG: 46364000 58.2534 23.3903 -15.0763 24.9946 -56.0267 -4.9634 -11.8119 -3.13149 5.78961 TIMING: 46364000 CPU: 74348.6, 0.00970184/step Wall: 74348.6, 0.00970184/step, 9.79886 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46364000 1954.2479 10655.2481 6877.5595 89.3434 -81336.9183 481.8522 0.0000 0.0000 24396.1899 -36882.4773 310.0300 -61278.6672 -36714.0670 311.1121 86.0287 121.3561 349486.4034 0.8643 2.6721 LDB: ============= START OF LOAD BALANCING ============== 74351.7 LDB: ============== END OF LOAD BALANCING =============== 74351.7 LDB: =============== DONE WITH MIGRATION ================ 74351.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74352.1 LDB: Largest compute 132 load 0.042502 is 12.8% of average load 0.331148 LDB: Average compute 0.012465 is 3.8% of average load 0.331148 LDB: TIME 74352.1 LOAD: AVG 0.331148 MAX 0.361471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74352.1 LOAD: AVG 0.331148 MAX 0.361471 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74352.1 LOAD: AVG 0.331148 MAX 0.350076 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74352.1 LDB: =============== DONE WITH MIGRATION ================ 74352.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46364500 150.603 117.04 -185.791 117.04 -225.419 61.4789 -185.791 61.4789 458.551 GPRESSURE: 46364500 49.4874 137.102 -114.751 -49.9488 -32.4363 260.902 -140.667 -16.3185 423.194 PRESSAVG: 46364500 -50.2748 -9.05068 -17.0681 -9.05068 26.0082 -15.1461 -17.0681 -15.1461 -10.6687 GPRESSAVG: 46364500 -49.555 -8.50214 -15.227 -7.73057 26.9243 -13.4003 -18.3625 -15.4624 -10.2566 TIMING: 46364500 CPU: 74353.5, 0.00983462/step Wall: 74353.5, 0.00983462/step, 9.9316 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46364500 1957.3523 10605.1322 6839.3053 83.4392 -81254.2581 428.8070 0.0000 0.0000 24220.9654 -37119.2568 307.8032 -61340.2222 -36944.0856 310.7813 127.9115 146.7484 351439.6450 -11.6451 -10.9625 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 112.089 199.581 -183.431 199.581 354.504 -54.4708 -183.431 -54.4708 51.7111 GPRESSURE: 46365000 206.643 294.716 -266.44 28.9323 347.435 28.1221 -52.8699 -115.71 -2.10344 PRESSAVG: 46365000 -32.5724 30.4109 -12.4762 30.4109 25.3801 12.4937 -12.4762 12.4937 26.6636 GPRESSAVG: 46365000 -33.2994 28.1768 -12.4046 29.2346 26.6633 13.1158 -13.2758 13.6363 25.6764 TIMING: 46365000 CPU: 74358.4, 0.00977605/step Wall: 74358.4, 0.00977604/step, 9.87109 hours remaining, 3951.738281 MB of memory 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 1883.2613 10553.4065 6882.1057 88.8667 -81486.6482 614.6875 0.0000 0.0000 24544.4081 -36919.9124 311.9135 -61464.3205 -36743.9445 311.1572 172.7679 183.9915 349746.7387 6.4904 6.3468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46365000 PRESSURE: 46365500 463.676 -128.383 434.909 -128.383 352.772 28.6142 434.909 28.6142 140.443 GPRESSURE: 46365500 493.452 -149.714 242.746 11.2728 236.19 -47.3876 389.057 -31.6144 252.305 PRESSAVG: 46365500 6.842 -18.4441 2.63262 -18.4441 -24.1394 24.6278 2.63262 24.6278 -14.504 GPRESSAVG: 46365500 8.2174 -17.6457 0.993323 -18.8579 -23.6026 23.7385 2.12853 25.0282 -14.1005 TIMING: 46365500 CPU: 74363.3, 0.00982098/step Wall: 74363.3, 0.00982099/step, 9.9151 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46365500 1861.7992 10388.6563 6922.3886 97.7418 -81462.4489 624.1529 0.0000 0.0000 24343.1694 -37224.5407 309.3562 -61567.7101 -37042.0395 310.6543 318.9638 327.3156 350797.3596 -10.6005 -9.8286 LDB: ============= START OF LOAD BALANCING ============== 74367.4 LDB: ============== END OF LOAD BALANCING =============== 74367.4 LDB: =============== DONE WITH MIGRATION ================ 74367.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74367.8 LDB: Largest compute 132 load 0.044862 is 13.6% of average load 0.330254 LDB: Average compute 0.012449 is 3.8% of average load 0.330254 LDB: TIME 74367.8 LOAD: AVG 0.330254 MAX 0.357594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74367.8 LOAD: AVG 0.330254 MAX 0.357594 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74367.8 LOAD: AVG 0.330254 MAX 0.349763 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74367.8 LDB: =============== DONE WITH MIGRATION ================ 74367.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46366000 247.527 -11.1963 -105.695 -11.1963 -237.426 215.842 -105.695 215.842 299.518 GPRESSURE: 46366000 291.55 -160.762 -154.151 -57.4283 -96.729 237.583 -269.864 308.6 162.629 PRESSAVG: 46366000 28.4993 -34.1177 33.8412 -34.1177 -34.3208 69.8771 33.8412 69.8771 17.1621 GPRESSAVG: 46366000 28.7831 -34.1952 36.2994 -33.0641 -34.0693 71.2289 33.8909 69.1602 15.7753 TIMING: 46366000 CPU: 74368.2, 0.00981273/step Wall: 74368.2, 0.00981273/step, 9.90541 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46366000 1916.9665 10306.1072 6902.0394 84.2826 -81388.7051 664.3773 0.0000 0.0000 24375.2133 -37139.7187 309.7634 -61514.9320 -36957.7293 309.8381 103.2063 119.1502 350433.6268 3.7802 3.4964 PRESSURE: 46366500 -300.471 -242.39 -331.842 -242.39 -394.435 104.069 -331.842 104.069 -4.90488 GPRESSURE: 46366500 -233.002 -230.117 -500.849 -103.033 -433.091 56.7231 -305.792 3.32602 152.296 PRESSAVG: 46366500 88.8512 -65.4359 -22.6449 -65.4359 -72.8576 39.1022 -22.6449 39.1022 15.7942 GPRESSAVG: 46366500 87.3566 -68.0894 -22.0202 -64.157 -73.2477 38.4878 -22.1572 40.3526 15.4651 TIMING: 46366500 CPU: 74373, 0.00972968/step Wall: 74373, 0.00972968/step, 9.82022 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46366500 1871.7252 10550.2468 6883.3287 100.9782 -81366.2561 572.9854 0.0000 0.0000 24541.5038 -36845.4879 311.8766 -61386.9917 -36665.3801 311.3648 -233.2703 -171.2659 351016.8085 10.5960 9.8580 PRESSURE: 46367000 89.7353 -494.258 -55.1357 -494.258 70.9967 -48.2289 -55.1357 -48.2289 20.1323 GPRESSURE: 46367000 70.8337 -437.664 39.5971 -392.053 188.703 33.9591 -50.8141 -59.1911 -38.7869 PRESSAVG: 46367000 -7.44777 -89.8359 -36.9601 -89.8359 -53.9753 15.3566 -36.9601 15.3566 33.3417 GPRESSAVG: 46367000 -7.99963 -90.5621 -36.0863 -90.2133 -54.2178 14.7504 -37.1682 16.0346 35.4054 TIMING: 46367000 CPU: 74377.9, 0.00968534/step Wall: 74377.9, 0.00968534/step, 9.77413 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46367000 1907.0270 10667.6895 6906.0373 93.0611 -81631.6016 633.3630 0.0000 0.0000 24339.9915 -37084.4321 309.3158 -61424.4235 -36916.6270 311.7884 60.2881 73.5833 350874.4396 -9.3604 -8.9373 LDB: ============= START OF LOAD BALANCING ============== 74383 LDB: ============== END OF LOAD BALANCING =============== 74383 LDB: =============== DONE WITH MIGRATION ================ 74383 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74383.4 LDB: Largest compute 2632 load 0.044598 is 13.5% of average load 0.329357 LDB: Average compute 0.012440 is 3.8% of average load 0.329357 LDB: TIME 74383.4 LOAD: AVG 0.329357 MAX 0.351883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74383.4 LOAD: AVG 0.329357 MAX 0.351883 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74383.4 LOAD: AVG 0.329357 MAX 0.348959 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74383.4 LDB: =============== DONE WITH MIGRATION ================ 74383.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46367500 -321.232 59.4928 27.677 59.4928 367.258 55.9105 27.677 55.9105 543.813 GPRESSURE: 46367500 -248.247 31.2382 48.2273 76.6644 304.057 170.916 62.9834 116.922 611.081 PRESSAVG: 46367500 18.6586 -66.4013 -51.0657 -66.4013 -34.9341 18.3372 -51.0657 18.3372 -4.84651 GPRESSAVG: 46367500 20.4637 -66.629 -51.1043 -65.392 -34.6131 16.9926 -51.658 19.5753 -6.20199 TIMING: 46367500 CPU: 74382.8, 0.00975789/step Wall: 74382.8, 0.00975789/step, 9.84598 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46367500 1970.9582 10443.6272 6907.8197 101.2781 -81616.7178 681.2725 0.0000 0.0000 24310.6561 -37201.1060 308.9430 -61511.7621 -37023.5187 310.1415 196.6133 222.2971 349112.4906 -7.0407 -6.7838 PRESSURE: 46368000 -227.582 -38.1537 -321.517 -38.1537 67.962 18.4658 -321.517 18.4658 -82.9623 GPRESSURE: 46368000 -230.264 158.899 -262.163 -158.191 156.783 120.304 -101.73 -23.0866 -78.1524 PRESSAVG: 46368000 7.78647 -5.63639 -56.0374 -5.63639 -114.748 30.3207 -56.0374 30.3207 6.19854 GPRESSAVG: 46368000 8.27143 -7.42177 -56.9839 -4.77987 -115.449 30.6571 -56.0211 32.0029 5.46884 TIMING: 46368000 CPU: 74387.6, 0.00968764/step Wall: 74387.6, 0.00968764/step, 9.77375 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46368000 1904.5796 10488.7298 6878.8250 78.4868 -81585.1342 766.7123 0.0000 0.0000 24328.4509 -37139.3499 309.1691 -61467.8008 -36962.0795 309.7016 -80.8609 -50.5445 351792.5756 -33.5875 -33.9028 PRESSURE: 46368500 107.135 -55.8347 -179.512 -55.8347 125.702 108.723 -179.512 108.723 -267.694 GPRESSURE: 46368500 92.5486 69.6056 -257.444 -46.3354 144.561 95.2527 73.8986 116.618 -230.692 PRESSAVG: 46368500 46.4314 -8.57289 -10.0593 -8.57289 -45.8143 -30.2168 -10.0593 -30.2168 17.7015 GPRESSAVG: 46368500 45.0119 -8.90718 -10.3465 -12.2649 -46.0256 -32.9797 -7.58141 -28.6459 16.7387 TIMING: 46368500 CPU: 74392.4, 0.00966656/step Wall: 74392.4, 0.00966656/step, 9.75115 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46368500 1928.0822 10417.9792 6839.2468 99.1212 -81531.3921 722.1373 0.0000 0.0000 24177.5238 -37347.3015 307.2511 -61524.8254 -37173.7195 310.0670 -11.6189 2.1390 349998.5942 6.1062 5.2417 LDB: ============= START OF LOAD BALANCING ============== 74398.5 LDB: ============== END OF LOAD BALANCING =============== 74398.5 LDB: =============== DONE WITH MIGRATION ================ 74398.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74398.9 LDB: Largest compute 132 load 0.043499 is 13.2% of average load 0.330582 LDB: Average compute 0.012467 is 3.8% of average load 0.330582 LDB: TIME 74398.9 LOAD: AVG 0.330582 MAX 0.355185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74398.9 LOAD: AVG 0.330582 MAX 0.355185 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74398.9 LOAD: AVG 0.330582 MAX 0.349928 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74398.9 LDB: =============== DONE WITH MIGRATION ================ 74398.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46369000 -233.58 -106.71 -213.738 -106.71 -73.6379 -63.1381 -213.738 -63.1381 -92.2286 GPRESSURE: 46369000 -208.615 -235.432 -272.622 -15.3094 -97.9167 -53.0082 -511.075 -135.675 -52.8222 PRESSAVG: 46369000 -3.58385 -28.7739 15.6028 -28.7739 -41.4538 84.1773 15.6028 84.1773 -0.105031 GPRESSAVG: 46369000 -3.7229 -28.3923 15.1044 -26.7922 -40.8184 85.4158 14.5844 84.0909 -0.251753 TIMING: 46369000 CPU: 74397.3, 0.00968837/step Wall: 74397.3, 0.00968836/step, 9.77179 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46369000 1882.9903 10361.9538 6839.7624 107.0435 -81601.6725 593.4283 0.0000 0.0000 24531.1488 -37285.3453 311.7450 -61816.4942 -37104.6775 308.3254 -133.1490 -119.7846 350096.7553 -15.0476 -14.9310 PRESSURE: 46369500 52.3708 -88.5036 8.44373 -88.5036 117.441 -103.87 8.44373 -103.87 -572.728 GPRESSURE: 46369500 51.9569 3.81603 68.582 -126.982 108.556 6.47374 16.2764 -289.506 -532.187 PRESSAVG: 46369500 -48.3487 9.33403 52.718 9.33403 114.01 55.4049 52.718 55.4049 -1.08709 GPRESSAVG: 46369500 -49.4275 10.6397 53.4972 7.18782 115.004 55.0867 51.8913 55.1395 1.11019 TIMING: 46369500 CPU: 74402.2, 0.0097558/step Wall: 74402.2, 0.0097558/step, 9.83845 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46369500 1875.2800 10404.0423 6842.6151 88.6484 -82145.7397 1027.9848 0.0000 0.0000 24746.0995 -37161.0696 314.4767 -61907.1691 -36979.7150 309.6798 -134.3055 -123.8916 350325.9875 21.5246 22.2290 WRITING COORDINATES TO DCD FILE AT STEP 46370000 WRITING COORDINATES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46370000 -131.121 -215.517 509.564 -215.517 -44.9103 -39.099 509.564 -39.099 -133.003 GPRESSURE: 46370000 -71.6213 -70.8839 467.884 -1.98266 0.116398 -219.77 416.719 -80.6312 -189.212 PRESSAVG: 46370000 44.6002 9.48727 23.9339 9.48727 -21.0039 -6.68549 23.9339 -6.68549 -6.64937 GPRESSAVG: 46370000 43.8825 9.8899 25.1031 9.79849 -21.3414 -5.8369 25.2455 -5.01549 -6.80981 TIMING: 46370000 CPU: 74407, 0.00973134/step Wall: 74407, 0.00973134/step, 9.81243 hours remaining, 3951.738281 MB of memory 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 1951.6284 10515.7698 6888.9664 89.6879 -81500.0871 618.5754 0.0000 0.0000 24434.4367 -37001.0224 310.5160 -61435.4591 -36823.4871 310.9421 -103.0115 -86.9057 351565.4519 5.6490 5.2438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46370000 WRITING VELOCITIES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46370500 120.446 -196.67 114.845 -196.67 58.9163 -129.87 114.845 -129.87 0.286419 GPRESSURE: 46370500 257.535 -204.937 148.947 -222.249 -4.14605 -236.045 -71.0572 -145.673 -115.862 PRESSAVG: 46370500 101.786 -6.31739 35.8995 -6.31739 -60.8469 -11.9467 35.8995 -11.9467 -27.8469 GPRESSAVG: 46370500 101.092 -6.52517 37.1403 -7.0079 -61.0851 -12.2802 34.8881 -12.8091 -28.2718 TIMING: 46370500 CPU: 74411.9, 0.00973609/step Wall: 74411.9, 0.00973609/step, 9.81587 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46370500 1903.7024 10622.9182 6878.4902 95.7343 -81490.4681 588.3515 0.0000 0.0000 24568.6944 -36832.5772 312.2222 -61401.2716 -36650.5787 311.5441 59.8829 45.8424 350209.4645 4.3640 3.9117 LDB: ============= START OF LOAD BALANCING ============== 74414.1 LDB: ============== END OF LOAD BALANCING =============== 74414.1 LDB: =============== DONE WITH MIGRATION ================ 74414.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74414.5 LDB: Largest compute 2629 load 0.044868 is 13.6% of average load 0.330713 LDB: Average compute 0.012416 is 3.8% of average load 0.330713 LDB: TIME 74414.5 LOAD: AVG 0.330713 MAX 0.3516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74414.5 LOAD: AVG 0.330713 MAX 0.3516 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74414.5 LOAD: AVG 0.330713 MAX 0.349764 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74414.5 LDB: =============== DONE WITH MIGRATION ================ 74414.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46371000 -243.378 -184.519 -212.416 -184.519 60.5051 -152.568 -212.416 -152.568 213.76 GPRESSURE: 46371000 -230.883 -104.364 -258.96 -170.268 139.228 -19.2099 -309.577 -184.031 89.0088 PRESSAVG: 46371000 38.3266 -7.13075 -29.1472 -7.13075 -28.1013 33.5745 -29.1472 33.5745 -5.72611 GPRESSAVG: 46371000 38.0628 -7.70311 -29.1227 -4.32918 -28.7718 34.8405 -29.5832 32.9566 -5.36827 TIMING: 46371000 CPU: 74416.8, 0.00971342/step Wall: 74416.8, 0.00971342/step, 9.79167 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46371000 1904.4748 10525.1686 6878.8429 82.8220 -81608.9097 668.4570 0.0000 0.0000 24534.5651 -37014.5792 311.7884 -61549.1443 -36833.4680 311.4535 10.2954 -0.8822 350674.1334 1.4997 1.3076 PRESSURE: 46371500 -302.733 -170.564 -124.162 -170.564 -680.675 -85.034 -124.162 -85.034 637.75 GPRESSURE: 46371500 -206.1 -188.752 -286.95 -123.989 -580.036 -75.6986 32.9369 -159.927 510.471 PRESSAVG: 46371500 -42.9501 -75.6908 52.3068 -75.6908 32.5593 -25.512 52.3068 -25.512 18.6781 GPRESSAVG: 46371500 -42.6871 -75.2769 50.2242 -77.9357 33.1782 -24.0428 52.7644 -25.2705 18.8864 TIMING: 46371500 CPU: 74421.7, 0.00979504/step Wall: 74421.7, 0.00979504/step, 9.87258 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46371500 1937.6201 10484.7327 6921.3337 82.9051 -81501.2358 555.3175 0.0000 0.0000 24254.7177 -37264.6090 308.2321 -61519.3267 -37092.1090 309.5582 -115.2196 -91.8884 349886.8915 2.7625 3.1258 PRESSURE: 46372000 -113.476 -157.411 242.288 -157.411 -78.1786 -88.0306 242.288 -88.0306 -275.897 GPRESSURE: 46372000 -120.734 -122.096 235.481 -5.8205 -22.4553 -194.2 -1.48109 -118.309 -233.382 PRESSAVG: 46372000 34.2598 -38.9672 16.5837 -38.9672 -9.04118 0.618474 16.5837 0.618474 18.0218 GPRESSAVG: 46372000 35.4805 -39.3287 15.9996 -38.0477 -9.88399 -0.473053 15.5587 -0.170285 17.5872 TIMING: 46372000 CPU: 74426.5, 0.00974921/step Wall: 74426.5, 0.00974921/step, 9.82504 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46372000 1931.5679 10368.5371 6858.5669 99.1197 -81364.0974 537.1070 0.0000 0.0000 24234.6719 -37334.5270 307.9774 -61569.1989 -37160.2820 308.8451 -155.8507 -125.5237 351096.1275 14.4135 14.3946 LDB: ============= START OF LOAD BALANCING ============== 74429.7 LDB: ============== END OF LOAD BALANCING =============== 74429.7 LDB: =============== DONE WITH MIGRATION ================ 74429.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74430.1 LDB: Largest compute 132 load 0.041809 is 12.7% of average load 0.329748 LDB: Average compute 0.012409 is 3.8% of average load 0.329748 LDB: TIME 74430.1 LOAD: AVG 0.329748 MAX 0.357571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74430.1 LOAD: AVG 0.329748 MAX 0.357571 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74430.1 LOAD: AVG 0.329748 MAX 0.348671 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74430.1 LDB: =============== DONE WITH MIGRATION ================ 74430.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46372500 43.3676 0.250241 -32.3953 0.250241 86.6752 -360.164 -32.3953 -360.164 -444.073 GPRESSURE: 46372500 -72.3934 -66.5549 156.866 244.394 147.65 -229.767 -50.9439 -347.416 -307.284 PRESSAVG: 46372500 45.2256 -7.04497 2.05392 -7.04497 -43.7168 17.2385 2.05392 17.2385 -1.79677 GPRESSAVG: 46372500 43.8278 -7.00737 1.49977 -5.60193 -43.014 15.6206 3.01765 16.254 -1.69086 TIMING: 46372500 CPU: 74431.4, 0.00970883/step Wall: 74431.4, 0.00970883/step, 9.78299 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46372500 1852.1473 10398.0464 6917.3179 87.4841 -81592.1954 724.2026 0.0000 0.0000 24228.4967 -37384.5004 307.8989 -61612.9972 -37209.6608 308.4867 -104.6769 -77.3426 350645.4305 -0.0960 -0.2924 PRESSURE: 46373000 -20.2394 -49.4359 -23.9178 -49.4359 99.8087 30.0504 -23.9178 30.0504 -275.437 GPRESSURE: 46373000 -51.7069 54.4803 3.60979 118.387 59.3398 98.6982 -151.971 -29.2973 -204.546 PRESSAVG: 46373000 42.9696 -20.7407 15.953 -20.7407 -38.8549 -36.8904 15.953 -36.8904 -23.6814 GPRESSAVG: 46373000 44.1053 -19.1074 18.1647 -19.4052 -40.1308 -37.8602 14.32 -36.0029 -24.335 TIMING: 46373000 CPU: 74436.2, 0.00969763/step Wall: 74436.2, 0.00969763/step, 9.77036 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46373000 1969.4870 10358.6023 6891.5477 81.7184 -81535.0979 730.9741 0.0000 0.0000 24449.8663 -37052.9022 310.7121 -61502.7685 -36875.8167 308.7765 -65.2892 -65.6376 351280.9594 -6.5222 -6.7868 PRESSURE: 46373500 70.8392 14.6422 -61.6881 14.6422 -89.585 122.124 -61.6881 122.124 197.757 GPRESSURE: 46373500 135.02 -20.1405 5.71038 51.5993 -175.125 67.1966 -105.9 85.4992 270.169 PRESSAVG: 46373500 29.2674 51.2979 12.3073 51.2979 5.5771 8.32614 12.3073 8.32614 -11.7623 GPRESSAVG: 46373500 29.5587 52.7434 11.2962 51.2485 6.16767 8.9414 13.3228 8.8289 -10.7531 TIMING: 46373500 CPU: 74441.1, 0.00969517/step Wall: 74441.1, 0.00969517/step, 9.76654 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46373500 1892.1167 10495.2199 6927.3684 75.7287 -81493.7370 698.1899 0.0000 0.0000 24317.9906 -37087.1228 309.0362 -61405.1133 -36919.9595 310.0221 59.6702 76.6880 349966.5506 7.6941 8.3244 LDB: ============= START OF LOAD BALANCING ============== 74445.2 LDB: ============== END OF LOAD BALANCING =============== 74445.2 LDB: =============== DONE WITH MIGRATION ================ 74445.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74445.6 LDB: Largest compute 140 load 0.045314 is 13.7% of average load 0.330427 LDB: Average compute 0.012491 is 3.8% of average load 0.330427 LDB: TIME 74445.6 LOAD: AVG 0.330427 MAX 0.356004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74445.6 LOAD: AVG 0.330427 MAX 0.356004 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74445.6 LOAD: AVG 0.330427 MAX 0.349963 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74445.6 LDB: =============== DONE WITH MIGRATION ================ 74445.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46374000 181.79 133.772 -96.7044 133.772 693.947 -58.3924 -96.7044 -58.3924 388.859 GPRESSURE: 46374000 200.476 50.2234 -162.698 195.32 784.407 -171.923 -87.0443 -84.8161 346.948 PRESSAVG: 46374000 3.95129 -55.1695 -39.1414 -55.1695 25.1998 13.9326 -39.1414 13.9326 5.51113 GPRESSAVG: 46374000 4.68764 -54.8725 -39.3039 -54.7078 23.0263 14.0101 -39.3004 11.3938 5.90271 TIMING: 46374000 CPU: 74446, 0.00977997/step Wall: 74446, 0.00977997/step, 9.8506 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46374000 1888.3765 10309.1182 6954.7443 90.8545 -81754.5432 787.7977 0.0000 0.0000 24452.4756 -37271.1764 310.7452 -61723.6520 -37095.8824 309.9932 421.5317 443.9434 347914.6775 11.5541 11.2056 PRESSURE: 46374500 -293.487 -419.022 60.0078 -419.022 -172.101 166.55 60.0078 166.55 -310.298 GPRESSURE: 46374500 -298.654 -505.693 -201.434 -353.256 -126.548 211.62 107.343 135.07 -280.683 PRESSAVG: 46374500 -25.3845 -60.6976 9.29594 -60.6976 6.10085 -37.7426 9.29594 -37.7426 27.4721 GPRESSAVG: 46374500 -25.8742 -63.5828 8.4704 -62.2538 6.37435 -38.7002 9.65142 -37.7929 25.532 TIMING: 46374500 CPU: 74450.8, 0.00971619/step Wall: 74450.8, 0.00971619/step, 9.78501 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46374500 1975.1744 10513.1380 6874.7189 96.1098 -81255.8172 442.0540 0.0000 0.0000 24138.1919 -37216.4302 306.7513 -61354.6221 -37046.5618 309.4554 -258.6287 -235.2950 350379.8129 2.7295 2.0107 PRESSURE: 46375000 -316.871 111.127 -133.33 111.127 -203.243 329.881 -133.33 329.881 -374.669 GPRESSURE: 46375000 -337.216 204.106 -12.5072 14.4973 -271.73 353.178 39.9134 191.133 -276.158 PRESSAVG: 46375000 26.3947 -86.081 29.4051 -86.081 -22.2725 16.6505 29.4051 16.6505 -8.36308 GPRESSAVG: 46375000 25.9943 -84.7197 30.102 -87.2245 -23.6895 17.0168 29.9663 14.673 -9.21647 TIMING: 46375000 CPU: 74455.7, 0.00977644/step Wall: 74455.7, 0.00977644/step, 9.84433 hours remaining, 3951.738281 MB of memory 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 1966.7928 10368.2509 6908.3315 95.2141 -81305.1083 554.4919 0.0000 0.0000 24351.1356 -37060.8917 309.4574 -61412.0272 -36884.2898 309.9910 -298.2608 -295.0348 351229.6903 -1.4136 -2.3039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46375000 WRITING COORDINATES TO DCD FILE AT STEP 46375000 WRITING COORDINATES TO RESTART FILE AT STEP 46375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46375000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 74460.8 LDB: ============== END OF LOAD BALANCING =============== 74460.8 LDB: =============== DONE WITH MIGRATION ================ 74460.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74461.2 LDB: Largest compute 2613 load 0.043786 is 13.3% of average load 0.329368 LDB: Average compute 0.012435 is 3.8% of average load 0.329368 LDB: TIME 74461.2 LOAD: AVG 0.329368 MAX 0.355847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74461.2 LOAD: AVG 0.329368 MAX 0.355847 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74461.2 LOAD: AVG 0.329368 MAX 0.348477 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74461.2 LDB: =============== DONE WITH MIGRATION ================ 74461.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46375500 23.1205 65.1676 94.0172 65.1676 -156.922 94.6004 94.0172 94.6004 -258.685 GPRESSURE: 46375500 -5.79904 -32.3891 24.2447 -103.068 -125.621 122.645 4.86992 130.296 -220.667 PRESSAVG: 46375500 -41.16 -61.4633 0.636144 -61.4633 -18.1559 34.7114 0.636144 34.7114 0.846424 GPRESSAVG: 46375500 -41.8481 -63.0272 0.33989 -61.0308 -16.4825 32.7697 -1.15813 34.8789 0.364435 TIMING: 46375500 CPU: 74460.6, 0.00976199/step Wall: 74460.6, 0.00976199/step, 9.82843 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46375500 1941.8843 10370.1069 6845.7769 106.4688 -81327.0290 588.0429 0.0000 0.0000 24406.1178 -37068.6313 310.1561 -61474.7491 -36890.9593 310.0828 -130.8288 -117.3624 351155.9499 -19.4898 -19.3221 PRESSURE: 46376000 5.16938 13.7238 74.0128 13.7238 -37.8257 9.42312 74.0128 9.42312 541.701 GPRESSURE: 46376000 -33.6069 60.1148 -63.7029 22.2991 111.125 16.283 226.331 79.9194 500.898 PRESSAVG: 46376000 46.5885 -35.7065 -13.3989 -35.7065 -66.9922 5.85293 -13.3989 5.85293 15.2352 GPRESSAVG: 46376000 46.4463 -36.2133 -13.2952 -36.3391 -67.0287 7.55594 -13.4354 8.29792 13.5221 TIMING: 46376000 CPU: 74465.4, 0.00966806/step Wall: 74465.4, 0.00966806/step, 9.73252 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46376000 1862.4429 10301.5560 6929.8985 96.4904 -81368.7684 636.7215 0.0000 0.0000 24404.7193 -37136.9398 310.1383 -61541.6591 -36949.6869 310.5091 169.6815 192.8051 350863.7236 -1.7228 -2.3534 PRESSURE: 46376500 190.787 90.8363 -90.844 90.8363 564.015 53.865 -90.844 53.865 385.597 GPRESSURE: 46376500 282.874 24.9728 -40.9978 11.9327 553.878 96.0242 -15.4175 15.3253 426.188 PRESSAVG: 46376500 -60.3737 -3.03649 68.6395 -3.03649 42.5205 41.8105 68.6395 41.8105 -16.1348 GPRESSAVG: 46376500 -60.5462 -1.99916 70.0943 -2.94799 42.2809 39.6862 70.63 42.5511 -14.4107 TIMING: 46376500 CPU: 74470.3, 0.00965381/step Wall: 74470.3, 0.00965381/step, 9.71683 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46376500 1837.1554 10395.5624 6899.6125 83.0553 -81962.7696 1031.8759 0.0000 0.0000 24453.6459 -37261.8622 310.7601 -61715.5081 -37081.7158 310.0699 380.1328 420.9800 350505.9513 -11.3294 -10.8920 LDB: ============= START OF LOAD BALANCING ============== 74476.3 LDB: ============== END OF LOAD BALANCING =============== 74476.3 LDB: =============== DONE WITH MIGRATION ================ 74476.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74476.7 LDB: Largest compute 2756 load 0.043946 is 13.4% of average load 0.328025 LDB: Average compute 0.012393 is 3.8% of average load 0.328025 LDB: TIME 74476.7 LOAD: AVG 0.328025 MAX 0.358303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74476.7 LOAD: AVG 0.328025 MAX 0.358303 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74476.7 LOAD: AVG 0.328025 MAX 0.347094 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74476.7 LDB: =============== DONE WITH MIGRATION ================ 74476.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46377000 -256.143 177.229 413.237 177.229 118 30.3046 413.237 30.3046 357.183 GPRESSURE: 46377000 -253.935 213.143 422.477 223.964 273.694 107.939 456.486 82.6737 190.395 PRESSAVG: 46377000 17.969 -32.8759 -47.0995 -32.8759 -9.33616 -14.5557 -47.0995 -14.5557 12.9195 GPRESSAVG: 46377000 16.3641 -32.2437 -47.8417 -31.2867 -8.58222 -12.5082 -49.8152 -13.9979 12.427 TIMING: 46377000 CPU: 74475.1, 0.00966858/step Wall: 74475.1, 0.00966858/step, 9.73035 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46377000 1938.4410 10582.1261 6942.0536 90.2328 -81655.7753 719.6020 0.0000 0.0000 24362.8365 -37020.4834 309.6061 -61383.3199 -36841.8257 310.0171 73.0134 70.0514 351607.3775 7.1841 6.7363 PRESSURE: 46377500 107.287 512.73 -303.409 512.73 577.745 26.152 -303.409 26.152 -384.528 GPRESSURE: 46377500 35.8079 304.989 -400.178 289.591 521.459 173.596 -251.525 31.2006 -324.923 PRESSAVG: 46377500 -15.4487 -9.30621 -15.9106 -9.30621 -65.3021 -10.0718 -15.9106 -10.0718 -20.126 GPRESSAVG: 46377500 -16.5181 -8.79025 -16.197 -12.2241 -64.3025 -11.2178 -15.4994 -9.80056 -19.9148 TIMING: 46377500 CPU: 74479.9, 0.00955409/step Wall: 74479.9, 0.00955409/step, 9.6138 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46377500 1880.5580 10539.4385 6886.9976 97.1845 -81499.4252 684.7119 0.0000 0.0000 24471.1102 -36939.4246 310.9821 -61410.5347 -36765.3515 310.6187 100.1679 77.4480 351816.4135 -33.6256 -33.5784 PRESSURE: 46378000 -105.705 204.122 -230.805 204.122 117.236 -368.101 -230.805 -368.101 -241.991 GPRESSURE: 46378000 -126.557 172.607 -114.986 119.042 13.254 -403.322 -153.81 -355.917 -76.3488 PRESSAVG: 46378000 49.0859 15.1187 6.91178 15.1187 42.5528 60.768 6.91178 60.768 20.5865 GPRESSAVG: 46378000 48.371 14.8642 7.61353 16.2773 41.1806 60.1416 6.59948 61.2979 22.5447 TIMING: 46378000 CPU: 74484.7, 0.00964226/step Wall: 74484.7, 0.00964227/step, 9.70119 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46378000 1952.4408 10509.4916 6898.6171 98.8971 -81405.6173 583.9694 0.0000 0.0000 24418.7886 -36943.4126 310.3171 -61362.2013 -36759.7425 310.0666 -76.8199 -63.2174 351309.9296 37.4084 37.3655 PRESSURE: 46378500 -527.714 243.27 -507.791 243.27 -133.558 -147.324 -507.791 -147.324 -939.171 GPRESSURE: 46378500 -390.68 265.165 -415.13 251.777 -202.977 -140.735 -217.306 -54.5259 -982.212 PRESSAVG: 46378500 12.8133 8.16307 -19.9643 8.16307 0.705911 0.942764 -19.9643 0.942764 8.47266 GPRESSAVG: 46378500 13.1995 7.63366 -20.4987 7.21101 1.19699 1.7532 -20.886 -0.181137 8.69494 TIMING: 46378500 CPU: 74489.5, 0.00960131/step Wall: 74489.5, 0.00960131/step, 9.65865 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46378500 1896.7843 10432.9003 6850.1617 89.2106 -81504.0924 656.5380 0.0000 0.0000 24278.4016 -37300.0958 308.5331 -61578.4974 -37131.6736 310.1284 -533.4809 -525.2897 351515.5305 7.3306 7.6972 LDB: ============= START OF LOAD BALANCING ============== 74491.7 LDB: ============== END OF LOAD BALANCING =============== 74491.7 LDB: =============== DONE WITH MIGRATION ================ 74491.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74492.1 LDB: Largest compute 132 load 0.046770 is 14.3% of average load 0.328152 LDB: Average compute 0.012419 is 3.8% of average load 0.328152 LDB: TIME 74492.1 LOAD: AVG 0.328152 MAX 0.355433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74492.1 LOAD: AVG 0.328152 MAX 0.355433 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74492.1 LOAD: AVG 0.328152 MAX 0.347091 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74492.1 LDB: =============== DONE WITH MIGRATION ================ 74492.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46379000 -477.703 -436.489 28.3881 -436.489 -160.376 -37.5834 28.3881 -37.5834 -81.7276 GPRESSURE: 46379000 -483.6 -388.899 30.4359 -388.248 -110.03 85.3277 33.5854 -74.6212 -64.9206 PRESSAVG: 46379000 -35.9422 8.8579 -30.3216 8.8579 17.094 47.9003 -30.3216 47.9003 -0.861402 GPRESSAVG: 46379000 -33.9717 8.58549 -31.7869 8.78438 16.4569 46.7864 -29.4465 47.8432 -2.16028 TIMING: 46379000 CPU: 74494.3, 0.00963391/step Wall: 74494.3, 0.00963391/step, 9.69011 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46379000 1858.8950 10442.2053 6821.2740 91.7888 -81611.3252 723.7637 0.0000 0.0000 24408.0919 -37265.3066 310.1812 -61673.3985 -37077.7325 309.3722 -239.9355 -219.5169 350618.6914 -6.5699 -6.5584 PRESSURE: 46379500 -127.87 -24.7829 -185.953 -24.7829 63.4267 -107.258 -185.953 -107.258 -128.437 GPRESSURE: 46379500 136.88 -22.9919 -52.9259 -19.3865 -136.393 -171.388 -145.528 -174.141 -185.812 PRESSAVG: 46379500 -77.8324 -11.0648 34.3967 -11.0648 18.5628 7.07699 34.3967 7.07699 9.26918 GPRESSAVG: 46379500 -76.6077 -8.78015 34.7204 -13.0745 17.7577 6.72104 34.6729 7.1615 8.77339 TIMING: 46379500 CPU: 74499.1, 0.0095999/step Wall: 74499.1, 0.0095999/step, 9.65456 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46379500 1910.7258 10457.5261 6895.6204 93.7821 -81424.9563 554.8734 0.0000 0.0000 24276.6954 -37235.7331 308.5114 -61512.4285 -37060.7963 309.6241 -64.2937 -61.7750 350454.1070 -16.6668 -16.6922 PRESSURE: 46380000 -444.202 -230.34 -405.517 -230.34 -36.7731 94.8336 -405.517 94.8336 108.325 GPRESSURE: 46380000 -364.801 -171.395 -250.572 -214.129 -97.601 14.5465 -586.145 138.26 113.078 PRESSAVG: 46380000 -13.1065 -49.7708 13.9812 -49.7708 34.3351 51.5564 13.9812 51.5564 -2.56919 GPRESSAVG: 46380000 -12.3744 -50.6352 16.0225 -47.1538 36.2007 50.6873 13.7703 51.0632 -3.34828 TIMING: 46380000 CPU: 74503.9, 0.00968378/step Wall: 74503.9, 0.00968379/step, 9.73758 hours remaining, 3951.738281 MB of memory 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 1948.7037 10507.8667 6816.0222 103.9033 -81714.7060 838.4945 0.0000 0.0000 24366.3074 -37133.4083 309.6502 -61499.7157 -36957.2054 310.1723 -124.2166 -116.4412 350942.9390 6.2198 6.8260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46380000 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 LDB: ============= START OF LOAD BALANCING ============== 74507.1 LDB: ============== END OF LOAD BALANCING =============== 74507.1 LDB: =============== DONE WITH MIGRATION ================ 74507.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74507.5 LDB: Largest compute 2613 load 0.043311 is 13.2% of average load 0.327820 LDB: Average compute 0.012414 is 3.8% of average load 0.327820 LDB: TIME 74507.5 LOAD: AVG 0.32782 MAX 0.358416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74507.5 LOAD: AVG 0.32782 MAX 0.358416 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74507.5 LOAD: AVG 0.32782 MAX 0.34726 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74507.5 LDB: =============== DONE WITH MIGRATION ================ 74507.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46380500 -113.757 23.3107 -114.902 23.3107 37.4634 -188.833 -114.902 -188.833 98.9654 GPRESSURE: 46380500 -256.509 10.7893 -28.9806 -141.784 209.769 -93.3109 -49.4457 -17.1603 118.153 PRESSAVG: 46380500 -54.1638 -8.92572 -9.10004 -8.92572 4.3713 4.81981 -9.10004 4.81981 27.0574 GPRESSAVG: 46380500 -53.5465 -10.8311 -9.46739 -8.65856 4.07203 4.59702 -11.3077 8.7866 27.0369 TIMING: 46380500 CPU: 74508.8, 0.00967359/step Wall: 74508.8, 0.00967359/step, 9.72599 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46380500 1908.3177 10420.5120 6874.1445 83.5742 -81307.5099 556.8672 0.0000 0.0000 24387.9533 -37076.1410 309.9253 -61464.0943 -36903.5855 310.0011 7.5571 23.8045 350192.6518 -7.5784 -7.4792 PRESSURE: 46381000 69.5936 52.3309 107.365 52.3309 -188.111 67.0672 107.365 67.0672 245.234 GPRESSURE: 46381000 88.8429 -177.152 119.178 -31.0487 -41.68 144.138 201.086 221.631 214.59 PRESSAVG: 46381000 77.1418 -5.93688 64.3592 -5.93688 -8.79919 -6.08062 64.3592 -6.08062 4.50189 GPRESSAVG: 46381000 77.2173 -6.55854 63.4507 -6.70531 -8.44906 -6.15311 65.6285 -6.92839 5.1504 TIMING: 46381000 CPU: 74513.6, 0.00954648/step Wall: 74513.6, 0.00954648/step, 9.59687 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46381000 1932.6592 10333.1806 6861.7351 91.7807 -81673.0402 764.5033 0.0000 0.0000 24320.4679 -37368.7133 309.0677 -61689.1812 -37189.8796 309.9966 42.2390 87.2509 350172.7050 24.2815 24.6396 PRESSURE: 46381500 16.4905 392.24 322.09 392.24 52.0436 63.6749 322.09 63.6749 -210.03 GPRESSURE: 46381500 -41.1902 266.104 179.522 305.821 103.325 91.4768 386.504 280.446 -220.281 PRESSAVG: 46381500 -31.2197 -28.1481 -2.34405 -28.1481 -6.895 13.0397 -2.34405 13.0397 41.0611 GPRESSAVG: 46381500 -29.6154 -28.0341 -1.0902 -26.2028 -7.12288 12.7295 -2.01303 12.1032 40.0688 TIMING: 46381500 CPU: 74518.4, 0.00961977/step Wall: 74518.4, 0.00961977/step, 9.66921 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46381500 1863.2276 10563.3918 6835.3234 101.4150 -81574.3476 844.9402 0.0000 0.0000 24200.5485 -37165.5011 307.5437 -61366.0496 -36993.4826 309.3685 -47.1653 -52.7155 350661.7570 0.9821 1.1101 LDB: ============= START OF LOAD BALANCING ============== 74522.5 LDB: ============== END OF LOAD BALANCING =============== 74522.5 LDB: =============== DONE WITH MIGRATION ================ 74522.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74522.9 LDB: Largest compute 2503 load 0.044195 is 13.5% of average load 0.328133 LDB: Average compute 0.012426 is 3.8% of average load 0.328133 LDB: TIME 74522.9 LOAD: AVG 0.328133 MAX 0.364506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74522.9 LOAD: AVG 0.328133 MAX 0.364506 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74522.9 LOAD: AVG 0.328133 MAX 0.347537 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74522.9 LDB: =============== DONE WITH MIGRATION ================ 74522.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46382000 -186.204 -110.573 -373.012 -110.573 145.428 -67.6065 -373.012 -67.6065 799.671 GPRESSURE: 46382000 -208.922 -103.953 -219.534 -241.897 201.711 -117.425 -397.629 -376.66 837.07 PRESSAVG: 46382000 -11.4018 13.7871 -27.6892 13.7871 21.138 -23.7014 -27.6892 -23.7014 12.7861 GPRESSAVG: 46382000 -12.9667 14.9888 -28.3752 13.9577 21.6286 -24.5791 -26.7243 -22.4668 13.3859 TIMING: 46382000 CPU: 74523.2, 0.00962876/step Wall: 74523.2, 0.00962876/step, 9.6769 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46382000 1966.7856 10345.1958 6872.6929 86.5421 -81511.9561 792.5178 0.0000 0.0000 24478.8738 -36969.3481 311.0807 -61448.2220 -36791.7167 309.7414 252.9649 276.6199 350428.5892 7.5074 7.3492 PRESSURE: 46382500 -230.142 -362.728 -46.6713 -362.728 -185.854 232.589 -46.6713 232.589 69.5796 GPRESSURE: 46382500 -189.779 -354.56 -7.06113 -236.416 -224.713 162.807 -53.1507 252.924 62.7722 PRESSAVG: 46382500 6.87476 -33.0628 -16.8847 -33.0628 -22.8937 -12.6559 -16.8847 -12.6559 18.2897 GPRESSAVG: 46382500 5.61873 -33.2417 -16.6776 -31.1181 -22.9609 -11.903 -14.998 -13.2103 18.4641 TIMING: 46382500 CPU: 74528, 0.00967962/step Wall: 74528, 0.00967962/step, 9.72667 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46382500 1832.8344 10392.9603 6902.5405 96.9355 -81212.9445 536.1822 0.0000 0.0000 24270.4816 -37181.0099 308.4324 -61451.4915 -37000.6981 310.0437 -115.4722 -117.2401 350309.1828 0.7569 0.3740 PRESSURE: 46383000 134.115 212.312 -85.8272 212.312 727.452 -101.191 -85.8272 -101.191 326.716 GPRESSURE: 46383000 287.62 164.072 -156.667 232.044 683.498 -262.975 -50.9062 19.1953 295.92 PRESSAVG: 46383000 -15.0329 -0.689367 -14.1804 -0.689367 -32.9823 12.1319 -14.1804 12.1319 9.27919 GPRESSAVG: 46383000 -13.609 0.311623 -11.8616 -1.52305 -34.365 11.5208 -13.6725 15.2387 9.31657 TIMING: 46383000 CPU: 74532.8, 0.00956945/step Wall: 74532.8, 0.00956945/step, 9.61464 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46383000 1888.5980 10475.2497 6860.8764 92.3732 -81494.1453 715.2915 0.0000 0.0000 24376.2123 -37085.5443 309.7761 -61461.7566 -36904.9312 309.9660 396.0944 422.3462 349684.8943 -12.9120 -12.8858 LDB: ============= START OF LOAD BALANCING ============== 74537.9 LDB: ============== END OF LOAD BALANCING =============== 74537.9 LDB: =============== DONE WITH MIGRATION ================ 74537.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74538.3 LDB: Largest compute 2608 load 0.042798 is 13.0% of average load 0.329478 LDB: Average compute 0.012441 is 3.8% of average load 0.329478 LDB: TIME 74538.3 LOAD: AVG 0.329478 MAX 0.35755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74538.3 LOAD: AVG 0.329478 MAX 0.35755 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74538.3 LOAD: AVG 0.329478 MAX 0.348834 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74538.3 LDB: =============== DONE WITH MIGRATION ================ 74538.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46383500 -284.162 -126.98 291.756 -126.98 -302.687 653.162 291.756 653.162 487.534 GPRESSURE: 46383500 -170.112 27.9459 316.374 -100.718 -273.664 620.391 193.667 640.772 438.664 PRESSAVG: 46383500 9.94149 -32.8437 -78.7352 -32.8437 -14.1601 -6.37671 -78.7352 -6.37671 -10.7021 GPRESSAVG: 46383500 9.12454 -34.1784 -79.762 -30.8694 -13.2664 -6.35639 -79.4571 -5.85014 -11.6489 TIMING: 46383500 CPU: 74537.6, 0.00959413/step Wall: 74537.6, 0.00959413/step, 9.6381 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46383500 1918.4406 10468.0355 6959.6249 86.3110 -81378.0404 521.1761 0.0000 0.0000 24483.6924 -36940.7600 311.1419 -61424.4524 -36763.7494 310.9715 -33.1049 -1.7041 348911.0850 -4.9736 -5.2636 PRESSURE: 46384000 -339.145 -147.836 -401.934 -147.836 -217.185 -129.05 -401.934 -129.05 -260.035 GPRESSURE: 46384000 -464.16 -358.352 -387.074 -105.07 -105.88 -104.958 -468.84 -19.6569 -176.332 PRESSAVG: 46384000 49.2409 -27.8831 6.8172 -27.8831 -40.3704 -21.951 6.8172 -21.951 2.8249 GPRESSAVG: 46384000 50.7732 -28.3817 4.16043 -29.3149 -40.2465 -22.073 6.40178 -20.8387 1.83667 TIMING: 46384000 CPU: 74542.4, 0.00964955/step Wall: 74542.4, 0.00964955/step, 9.69244 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46384000 1942.7807 10502.6945 6897.3649 74.9385 -81379.2133 566.2675 0.0000 0.0000 24472.3841 -36922.7831 310.9982 -61395.1672 -36743.5822 310.4563 -272.1218 -248.7909 349644.5634 3.8985 4.1211 PRESSURE: 46384500 -211.29 -76.0521 -0.322174 -76.0521 -14.0708 -101.78 -0.322174 -101.78 102.017 GPRESSURE: 46384500 -271.546 -5.62586 197.128 -128.949 171.732 -117.081 68.0575 -155.431 73.6717 PRESSAVG: 46384500 36.6613 -25.8418 -11.828 -25.8418 -16.2622 -64.8687 -11.828 -64.8687 -14.9832 GPRESSAVG: 46384500 36.6863 -25.0321 -11.6861 -24.7337 -14.776 -65.9755 -14.4458 -64.9707 -16.5556 TIMING: 46384500 CPU: 74547.2, 0.00959727/step Wall: 74547.2, 0.00959727/step, 9.63859 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46384500 1904.1107 10605.3444 6875.8769 93.1880 -81337.4064 651.5076 0.0000 0.0000 24359.3850 -36847.9939 309.5622 -61207.3789 -36670.9952 311.0139 -41.1148 -8.7140 349979.0706 1.8053 1.7849 LDB: ============= START OF LOAD BALANCING ============== 74553.3 LDB: ============== END OF LOAD BALANCING =============== 74553.3 LDB: =============== DONE WITH MIGRATION ================ 74553.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74553.7 LDB: Largest compute 132 load 0.045010 is 13.6% of average load 0.330676 LDB: Average compute 0.012461 is 3.8% of average load 0.330676 LDB: TIME 74553.7 LOAD: AVG 0.330676 MAX 0.352974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74553.7 LOAD: AVG 0.330676 MAX 0.352974 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74553.7 LOAD: AVG 0.330676 MAX 0.349541 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74553.7 LDB: =============== DONE WITH MIGRATION ================ 74553.7 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 398.46 -163.765 -129.389 -163.765 -81.2385 -256.353 -129.389 -256.353 162.437 GPRESSURE: 46385000 333.134 -24.6877 -124.136 -95.3257 -34.3765 -334.897 -128.927 -233.754 234.571 PRESSAVG: 46385000 -14.8964 17.2009 -84.0297 17.2009 -1.99041 22.4835 -84.0297 22.4835 3.98455 GPRESSAVG: 46385000 -14.626 16.9983 -84.6114 17.0235 -2.39215 23.9956 -83.0591 23.6317 5.33207 TIMING: 46385000 CPU: 74552.1, 0.00974389/step Wall: 74552.1, 0.00974389/step, 9.78449 hours remaining, 3951.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46385000 1895.7847 10492.3779 6861.8584 94.8311 -81235.8261 526.4904 0.0000 0.0000 24792.8772 -36571.6066 315.0711 -61364.4838 -36386.5043 311.4975 159.8860 177.7762 349370.4362 -4.3007 -3.8954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46385000 PRESSURE: 46385500 259.592 -6.01651 42.0263 -6.01651 28.2848 -273.511 42.0263 -273.511 322.681 GPRESSURE: 46385500 279.505 -216.557 139.63 75.9489 6.02802 -159.378 -44.1137 -378.397 461.64 PRESSAVG: 46385500 19.8373 -18.7515 2.64329 -18.7515 -34.0667 -13.0346 2.64329 -13.0346 -13.1307 GPRESSAVG: 46385500 21.2779 -19.7021 2.59991 -18.6734 -32.8435 -13.6362 3.26791 -12.0953 -13.557 TIMING: 46385500 CPU: 74556.9, 0.00964131/step Wall: 74556.9, 0.00964131/step, 9.68014 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46385500 1916.6030 10507.6102 6913.3992 93.3182 -81243.4490 557.6038 0.0000 0.0000 24424.6963 -36830.2184 310.3922 -61254.9146 -36661.6633 313.0521 203.5191 249.0578 349902.5171 -9.1200 -8.3742 PRESSURE: 46386000 147.932 191.615 25.9003 191.615 220.887 -152.447 25.9003 -152.447 -634.829 GPRESSURE: 46386000 148.777 75.4598 180.491 205.62 204.929 -111.97 184.289 -50.5206 -578.048 PRESSAVG: 46386000 24.9666 -73.0584 -50.1617 -73.0584 43.0587 -41.9113 -50.1617 -41.9113 0.874085 GPRESSAVG: 46386000 25.1232 -75.343 -48.0216 -72.5352 45.1592 -43.8328 -49.7906 -40.6978 1.00023 TIMING: 46386000 CPU: 74561.7, 0.00963369/step Wall: 74561.7, 0.00963369/step, 9.67115 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46386000 1880.5416 10544.3553 6944.6215 84.0353 -81584.2427 598.2250 0.0000 0.0000 24276.5527 -37255.9112 308.5096 -61532.4640 -37087.4192 310.2095 -88.6699 -74.7807 349084.6414 22.9665 23.7609 PRESSURE: 46386500 434.128 -215.596 58.7115 -215.596 -350.6 9.13796 58.7115 9.13796 -4.30807 GPRESSURE: 46386500 236.07 -145.396 89.8869 -155.165 -224.963 53.0695 -54.2314 -56.8506 79.1513 PRESSAVG: 46386500 6.17971 -111.166 -45.8047 -111.166 1.6467 54.2118 -45.8047 54.2118 -34.4023 GPRESSAVG: 46386500 6.71845 -110.562 -47.3992 -110.705 1.69637 55.696 -44.3652 53.2377 -34.107 TIMING: 46386500 CPU: 74566.6, 0.00965673/step Wall: 74566.6, 0.00965673/step, 9.69294 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46386500 1932.5367 10517.4238 6909.6924 111.5841 -81117.9319 377.4508 0.0000 0.0000 24382.9692 -36886.2749 309.8619 -61269.2441 -36711.1952 311.1505 26.4067 30.0860 349245.3506 -8.8586 -8.5641 LDB: ============= START OF LOAD BALANCING ============== 74568.8 LDB: ============== END OF LOAD BALANCING =============== 74568.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74568.8 LDB: ============= START OF LOAD BALANCING ============== 74569.1 LDB: Largest compute 2548 load 0.045998 is 14.0% of average load 0.329617 LDB: Average compute 0.012484 is 3.8% of average load 0.329617 LDB: TIME 74569.1 LOAD: AVG 0.329617 MAX 0.356153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74569.1 LOAD: AVG 0.329617 MAX 0.356153 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74569.2 LOAD: AVG 0.329617 MAX 0.34892 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74569.2 LDB: =============== DONE WITH MIGRATION ================ 74569.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46387000 -442.947 27.3377 -56.8188 27.3377 103.152 29.7453 -56.8188 29.7453 230.398 GPRESSURE: 46387000 -296.396 144.071 -141.652 10.9814 89.8888 108.295 -153.365 30.935 210.214 PRESSAVG: 46387000 1.92676 -11.7737 5.81071 -11.7737 -0.663582 25.1341 5.81071 25.1341 2.01057 GPRESSAVG: 46387000 4.04702 -10.7587 6.96007 -12.7453 -1.72675 27.1683 4.68105 24.1478 2.79112 TIMING: 46387000 CPU: 74571.4, 0.00963095/step Wall: 74571.4, 0.00963095/step, 9.66573 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46387000 1941.2407 10411.0743 6852.6842 98.9826 -81517.8415 602.6069 0.0000 0.0000 24254.2534 -37356.9993 308.2262 -61611.2527 -37182.7755 310.2476 -36.4655 1.2353 349168.9232 1.0913 1.7038 PRESSURE: 46387500 535.957 -38.1258 -421.119 -38.1258 114.341 253.56 -421.119 253.56 189.555 GPRESSURE: 46387500 527.27 155.051 -333.593 101.325 250.996 291.163 -345.508 205.962 165.979 PRESSAVG: 46387500 23.0205 1.59176 -7.37884 1.59176 -0.624278 17.536 -7.37884 17.536 11.2726 GPRESSAVG: 46387500 21.0064 1.08312 -6.33367 2.20358 0.246301 16.9477 -7.53857 17.8063 11.9751 TIMING: 46387500 CPU: 74576.2, 0.00962486/step Wall: 74576.2, 0.00962486/step, 9.65828 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46387500 1879.4889 10446.4120 6894.1730 95.7163 -81769.1427 740.9591 0.0000 0.0000 24397.0259 -37315.3675 310.0406 -61712.3934 -37139.3974 309.0492 279.9512 314.7484 349577.4805 11.2229 11.0759 PRESSURE: 46388000 240.11 -120.531 -76.3216 -120.531 35.9152 -233.185 -76.3216 -233.185 -22.9951 GPRESSURE: 46388000 73.9133 -28.5844 10.3069 -100.983 217.656 -361.488 -26.3332 -170.101 -34.3695 PRESSAVG: 46388000 61.9998 17.7621 -28.68 17.7621 -40.3871 -7.99554 -28.68 -7.99554 26.1077 GPRESSAVG: 46388000 62.6458 20.193 -29.379 16.9509 -40.7189 -9.03484 -26.5288 -8.73769 26.1491 TIMING: 46388000 CPU: 74581, 0.00969907/step Wall: 74581, 0.00969906/step, 9.73139 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46388000 1896.3572 10507.4687 6864.0808 89.0477 -81741.0953 726.3081 0.0000 0.0000 24373.4333 -37284.3996 309.7408 -61657.8329 -37109.3976 309.0672 84.3432 85.7333 349331.7376 15.9068 16.0253 LDB: ============= START OF LOAD BALANCING ============== 74584.2 LDB: ============== END OF LOAD BALANCING =============== 74584.2 LDB: =============== DONE WITH MIGRATION ================ 74584.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74584.6 LDB: Largest compute 2619 load 0.044684 is 13.6% of average load 0.329079 LDB: Average compute 0.012474 is 3.8% of average load 0.329079 LDB: TIME 74584.6 LOAD: AVG 0.329079 MAX 0.361236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74584.6 LOAD: AVG 0.329079 MAX 0.361236 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74584.6 LOAD: AVG 0.329079 MAX 0.348295 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74584.6 LDB: =============== DONE WITH MIGRATION ================ 74584.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46388500 -347.408 29.9725 21.2465 29.9725 -326.751 31.2901 21.2465 31.2901 -87.2034 GPRESSURE: 46388500 -403.388 43.4626 -69.5929 -163.069 -130.279 134.941 32.0788 -18.7391 -116.633 PRESSAVG: 46388500 16.6773 -46.0078 -45.3777 -46.0078 1.24941 -17.9335 -45.3777 -17.9335 -5.30308 GPRESSAVG: 46388500 15.5364 -45.9066 -42.6738 -45.9754 1.9616 -18.7796 -46.6386 -14.6878 -6.00722 TIMING: 46388500 CPU: 74585.9, 0.00971376/step Wall: 74585.9, 0.00971376/step, 9.74479 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46388500 1885.3475 10389.0359 6907.5618 91.5176 -81847.5730 646.0149 0.0000 0.0000 24232.1069 -37695.9883 307.9448 -61928.0952 -37517.5015 308.8202 -253.7877 -216.7667 349240.0065 4.2079 3.8303 PRESSURE: 46389000 -170.831 184.155 278.288 184.155 291.85 -28.2615 278.288 -28.2615 -428.083 GPRESSURE: 46389000 -215.987 325.801 178.394 220.273 353.545 33.589 319.377 234.825 -427.746 PRESSAVG: 46389000 58.3295 -62.7091 3.81528 -62.7091 -33.0682 53.3392 3.81528 53.3392 -14.0832 GPRESSAVG: 46389000 59.0722 -62.7499 4.79761 -62.4794 -32.4392 52.6475 5.20448 53.4572 -14.3699 TIMING: 46389000 CPU: 74590.8, 0.00972864/step Wall: 74590.8, 0.00972864/step, 9.75837 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46389000 1924.1579 10371.4390 6866.2350 94.4058 -81501.1141 585.5634 0.0000 0.0000 24290.9284 -37368.3846 308.6923 -61659.3130 -37192.4725 308.3922 -102.3544 -96.7294 350004.2191 3.7260 4.0877 PRESSURE: 46389500 -533.027 139.662 -196.987 139.662 -187.171 -41.7911 -196.987 -41.7911 113.752 GPRESSURE: 46389500 -446.651 191.115 -209.304 31.3927 -207.797 -257.999 -228.703 10.1255 123.698 PRESSAVG: 46389500 69.0481 -39.2821 -11.6237 -39.2821 -52.6816 -17.1815 -11.6237 -17.1815 24.4228 GPRESSAVG: 46389500 68.3355 -38.3966 -9.22839 -41.297 -53.034 -17.1392 -15.4495 -16.5115 23.9153 TIMING: 46389500 CPU: 74595.6, 0.00965704/step Wall: 74595.6, 0.00965704/step, 9.68521 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46389500 1831.7981 10316.9414 6945.6841 80.6687 -81391.9410 567.1569 0.0000 0.0000 24462.7016 -37186.9902 310.8752 -61649.6918 -37002.8720 309.5303 -202.1488 -176.9166 351269.0761 13.5964 13.0723 LDB: ============= START OF LOAD BALANCING ============== 74599.7 LDB: ============== END OF LOAD BALANCING =============== 74599.7 LDB: =============== DONE WITH MIGRATION ================ 74599.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74600.1 LDB: Largest compute 132 load 0.042338 is 12.8% of average load 0.330708 LDB: Average compute 0.012482 is 3.8% of average load 0.330708 LDB: TIME 74600.1 LOAD: AVG 0.330708 MAX 0.358672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74600.1 LOAD: AVG 0.330708 MAX 0.358672 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74600.1 LOAD: AVG 0.330708 MAX 0.349617 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74600.1 LDB: =============== DONE WITH MIGRATION ================ 74600.1 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 579.669 311.944 185.43 311.944 -190.129 -325.132 185.43 -325.132 233.815 GPRESSURE: 46390000 432.891 257.484 178.882 373.163 60.3988 -376.423 189.983 -100.986 166.99 PRESSAVG: 46390000 47.2219 25.9454 -6.46745 25.9454 -0.994313 -10.5843 -6.46745 -10.5843 1.96977 GPRESSAVG: 46390000 44.2669 25.4907 -7.62538 24.8191 0.499309 -10.7436 -5.83845 -10.9045 1.68896 TIMING: 46390000 CPU: 74600.4, 0.00968957/step Wall: 74600.4, 0.00968957/step, 9.71648 hours remaining, 3951.738281 MB of memory 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 1897.8813 10440.6004 6913.7282 77.6001 -81488.2060 566.0163 0.0000 0.0000 24238.7295 -37353.6501 308.0289 -61592.3796 -37178.8131 309.4638 207.7851 220.0933 350023.0526 16.0658 15.4850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46390000 PRESSURE: 46390500 359.119 -20.5956 -154.928 -20.5956 -242.565 -142.175 -154.928 -142.175 -231.225 GPRESSURE: 46390500 332.053 8.16158 -209.496 238.571 -130.651 -237.097 -43.4195 -228.022 -321.498 PRESSAVG: 46390500 -40.6496 41.8954 1.84852 41.8954 52.6829 -42.7014 1.84852 -42.7014 5.79121 GPRESSAVG: 46390500 -40.3625 40.3888 2.96306 42.4087 52.151 -43.2869 2.12328 -40.7846 5.34968 TIMING: 46390500 CPU: 74605.3, 0.00964175/step Wall: 74605.3, 0.00964175/step, 9.66719 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46390500 1924.9704 10314.9470 6901.5552 92.2807 -81360.4405 492.4873 0.0000 0.0000 24381.8792 -37252.3208 309.8481 -61634.2000 -37075.0161 308.9576 -38.2236 -40.0322 352268.2271 5.9415 5.7127 PRESSURE: 46391000 -173.292 181.668 -65.9088 181.668 -523.544 371.228 -65.9088 371.228 -77.3498 GPRESSURE: 46391000 -117.827 214.82 -117.894 -47.462 -382.092 222.936 91.085 354.956 -169.301 PRESSAVG: 46391000 47.9977 7.35958 -33.0724 7.35958 -1.52739 -4.56203 -33.0724 -4.56203 26.1609 GPRESSAVG: 46391000 46.756 8.38958 -32.5918 6.25664 -3.3388 -2.25042 -32.5777 -5.05697 24.6462 TIMING: 46391000 CPU: 74610.1, 0.00968658/step Wall: 74610.1, 0.00968658/step, 9.71079 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46391000 1900.9224 10441.7380 6928.3278 84.1179 -81711.3706 746.1247 0.0000 0.0000 24330.1608 -37279.9790 309.1908 -61610.1398 -37104.4927 309.2043 -258.0620 -223.0732 350865.9724 24.2104 22.6878 LDB: ============= START OF LOAD BALANCING ============== 74615.2 LDB: ============== END OF LOAD BALANCING =============== 74615.2 LDB: =============== DONE WITH MIGRATION ================ 74615.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74615.6 LDB: Largest compute 107 load 0.043303 is 13.1% of average load 0.331753 LDB: Average compute 0.012454 is 3.8% of average load 0.331753 LDB: TIME 74615.6 LOAD: AVG 0.331753 MAX 0.357728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74615.6 LOAD: AVG 0.331753 MAX 0.357728 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74615.6 LOAD: AVG 0.331753 MAX 0.35022 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74615.6 LDB: =============== DONE WITH MIGRATION ================ 74615.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46391500 -527.924 247.282 42.1151 247.282 6.30018 -7.67967 42.1151 -7.67967 -193.248 GPRESSURE: 46391500 -447.842 148.503 241.129 181.429 99.6494 -44.3234 -123.862 -78.5692 -238.919 PRESSAVG: 46391500 -51.589 -17.2068 -55.119 -17.2068 25.181 22.1242 -55.119 22.1242 15.6272 GPRESSAVG: 46391500 -51.0675 -17.2684 -56.843 -17.0322 26.0645 19.9357 -54.258 23.0422 13.9191 TIMING: 46391500 CPU: 74615, 0.00971878/step Wall: 74615, 0.00971878/step, 9.74173 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46391500 1882.9696 10388.5421 6907.9913 97.8119 -81267.4558 559.1505 0.0000 0.0000 24229.6235 -37201.3669 307.9132 -61430.9904 -37024.7531 307.9784 -238.2905 -195.7039 351364.8642 -3.5936 -3.6946 PRESSURE: 46392000 239.934 -154.802 -16.762 -154.802 268.412 203.13 -16.762 203.13 170.717 GPRESSURE: 46392000 299.29 -55.2572 39.6077 -99.2225 330.467 200.428 -48.7878 191.155 80.5706 PRESSAVG: 46392000 5.42177 20.7357 -71.7999 20.7357 -52.0933 -2.72531 -71.7999 -2.72531 -0.284555 GPRESSAVG: 46392000 5.03212 22.0081 -71.235 20.2165 -50.7815 -3.58445 -72.1594 -2.08342 -0.828343 TIMING: 46392000 CPU: 74619.8, 0.00961759/step Wall: 74619.8, 0.00961759/step, 9.63897 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46392000 1807.6966 10533.2966 6895.0060 88.9371 -81456.3152 751.9513 0.0000 0.0000 24291.8387 -37087.5890 308.7038 -61379.4276 -36915.4544 309.6334 226.3543 236.7759 351778.6780 -15.6520 -15.5259 PRESSURE: 46392500 146.391 -49.624 -190.672 -49.624 -513.291 242.458 -190.672 242.458 202.923 GPRESSURE: 46392500 56.2785 2.93335 -28.077 77.9273 -440.428 389.6 -167.254 223.926 275.319 PRESSAVG: 46392500 50.1763 -6.13091 -57.2439 -6.13091 18.3624 27.3573 -57.2439 27.3573 -31.5099 GPRESSAVG: 46392500 48.6417 -6.28839 -56.4451 -5.77713 20.4212 27.2383 -55.9119 26.9076 -31.8843 TIMING: 46392500 CPU: 74624.6, 0.0096346/step Wall: 74624.6, 0.0096346/step, 9.65467 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46392500 1908.6107 10368.6583 6921.4408 91.8901 -81159.3999 430.7925 0.0000 0.0000 24451.0967 -36986.9108 310.7277 -61438.0075 -36811.1827 310.4053 -54.6588 -36.2768 350052.9028 12.3429 12.3928 LDB: ============= START OF LOAD BALANCING ============== 74630.6 LDB: ============== END OF LOAD BALANCING =============== 74630.6 LDB: =============== DONE WITH MIGRATION ================ 74630.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74631 LDB: Largest compute 2601 load 0.042124 is 12.8% of average load 0.328639 LDB: Average compute 0.012448 is 3.8% of average load 0.328639 LDB: TIME 74631 LOAD: AVG 0.328639 MAX 0.353696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74631 LOAD: AVG 0.328639 MAX 0.353696 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74631 LOAD: AVG 0.328639 MAX 0.347714 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74631 LDB: =============== DONE WITH MIGRATION ================ 74631 Info: useSync: 1 useProxySync: 0 PRESSURE: 46393000 -587.358 -98.3844 -124.914 -98.3844 -638.979 -24.307 -124.914 -24.307 -263.184 GPRESSURE: 46393000 -517.374 -70.8376 -114.05 -196.591 -543.554 -89.626 -0.822118 -14.587 -310.274 PRESSAVG: 46393000 4.16923 -3.67935 -28.9886 -3.67935 -0.0219269 3.67083 -28.9886 3.67083 34.8808 GPRESSAVG: 46393000 4.81442 -3.32934 -28.0983 -2.39979 -2.02593 3.05573 -27.9892 2.75104 34.6262 TIMING: 46393000 CPU: 74629.4, 0.00972116/step Wall: 74629.4, 0.00972116/step, 9.74006 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46393000 1928.2110 10480.4261 6874.9542 81.2232 -81591.2157 584.9522 0.0000 0.0000 24516.6180 -37124.8311 311.5604 -61641.4491 -36941.9103 310.1048 -496.5069 -457.0670 350567.1763 13.0094 12.4716 PRESSURE: 46393500 331.659 191.089 -183.217 191.089 370.105 -163.05 -183.217 -163.05 -82.9035 GPRESSURE: 46393500 320.606 155.258 -303.28 -0.624355 471.61 -294.05 -299.658 -222.532 -42.5107 PRESSAVG: 46393500 25.3598 -91.2634 -11.1638 -91.2634 -25.1418 14.2779 -11.1638 14.2779 10.9135 GPRESSAVG: 46393500 24.782 -90.4988 -12.7172 -92.2888 -24.9511 14.8839 -11.2107 13.5268 9.67678 TIMING: 46393500 CPU: 74634.3, 0.00970676/step Wall: 74634.3, 0.00970676/step, 9.72429 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46393500 1916.6914 10427.5270 6898.8771 87.9396 -81390.8354 613.1446 0.0000 0.0000 24361.2584 -37085.3973 309.5860 -61446.6557 -36914.7149 310.3059 206.2871 249.9019 350347.7595 3.7105 3.1692 PRESSURE: 46394000 -158.544 -133.578 88.2468 -133.578 664.582 252.436 88.2468 252.436 -5.61979 GPRESSURE: 46394000 -187.676 -126.321 21.2932 -132.313 592.613 261.042 171.062 -36.4208 117.866 PRESSAVG: 46394000 10.5741 -60.5564 -31.7301 -60.5564 -4.41411 71.0129 -31.7301 71.0129 -28.8814 GPRESSAVG: 46394000 11.3402 -60.2495 -30.5023 -59.1355 -4.15924 69.6416 -31.2 70.1645 -28.3507 TIMING: 46394000 CPU: 74639.1, 0.00964048/step Wall: 74639.1, 0.00964048/step, 9.65655 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46394000 1946.5768 10423.9333 6908.4865 88.8823 -81759.4269 753.3262 0.0000 0.0000 24375.6286 -37262.5930 309.7687 -61638.2217 -37079.9667 309.9794 166.8061 174.2675 350948.0180 -7.5738 -7.0566 PRESSURE: 46394500 -377.018 284.395 -50.5594 284.395 -130.015 266.911 -50.5594 266.911 -45.3745 GPRESSURE: 46394500 -244.945 370.885 68.3369 154.068 -246.92 166.293 -171.58 319.546 -62.1332 PRESSAVG: 46394500 32.4601 -40.7969 75.3797 -40.7969 -6.32094 39.3446 75.3797 39.3446 -1.48581 GPRESSAVG: 46394500 31.5596 -43.5032 74.4228 -39.4723 -6.52952 39.821 76.5828 38.2641 -1.99271 TIMING: 46394500 CPU: 74643.9, 0.00961828/step Wall: 74643.9, 0.00961828/step, 9.63298 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46394500 1883.6162 10345.2588 6902.6588 85.0401 -81350.6337 585.3232 0.0000 0.0000 24366.6050 -37182.1316 309.6540 -61548.7365 -37006.5245 310.0722 -184.1359 -184.6660 351836.9577 8.2178 7.6791 LDB: ============= START OF LOAD BALANCING ============== 74646.1 LDB: ============== END OF LOAD BALANCING =============== 74646.1 LDB: =============== DONE WITH MIGRATION ================ 74646.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74646.5 LDB: Largest compute 107 load 0.042935 is 13.0% of average load 0.330367 LDB: Average compute 0.012438 is 3.8% of average load 0.330367 LDB: TIME 74646.5 LOAD: AVG 0.330367 MAX 0.360218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74646.5 LOAD: AVG 0.330367 MAX 0.360218 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74646.5 LOAD: AVG 0.330367 MAX 0.348716 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74646.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74646.5 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 -247.241 -69.8048 -66.635 -69.8048 228.738 -12.3392 -66.635 -12.3392 29.8049 GPRESSURE: 46395000 -256.122 -86.8258 -251.334 -196.211 326.859 79.9382 -40.2805 105.736 44.491 PRESSAVG: 46395000 -48.5557 -37.2065 -13.3086 -37.2065 85.2179 87.5856 -13.3086 87.5856 -7.97101 GPRESSAVG: 46395000 -48.307 -37.3248 -13.4733 -37.2404 87.177 86.5199 -11.4291 87.9761 -6.40434 TIMING: 46395000 CPU: 74648.8, 0.0097627/step Wall: 74648.8, 0.0097627/step, 9.77626 hours remaining, 3951.738281 MB of memory 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 1913.2768 10299.3738 6927.6086 102.4073 -81677.0414 839.5495 0.0000 0.0000 24469.2766 -37125.5488 310.9588 -61594.8254 -36937.6571 309.6362 3.7676 38.4094 350643.9031 9.5638 10.8219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46395000 PRESSURE: 46395500 135.15 52.4389 258.193 52.4389 -271.4 -71.933 258.193 -71.933 -491.398 GPRESSURE: 46395500 189.455 78.8468 184.445 14.1266 -101.512 59.9776 -6.92366 -42.1159 -672.65 PRESSAVG: 46395500 -14.4176 -53.5146 11.8652 -53.5146 44.992 23.654 11.8652 23.654 -4.70891 GPRESSAVG: 46395500 -13.7085 -54.209 12.2465 -53.0275 43.6506 24.3501 10.005 23.0489 -5.35663 TIMING: 46395500 CPU: 74653.6, 0.00965364/step Wall: 74653.6, 0.00965364/step, 9.66571 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46395500 1946.0590 10413.7726 6904.0026 96.0180 -81235.8896 465.7016 0.0000 0.0000 24339.8900 -37070.4458 309.3145 -61410.3358 -36903.4936 309.8381 -209.2164 -194.9026 349544.1815 8.6218 8.1952 PRESSURE: 46396000 -278.765 151.688 -286.094 151.688 1.01966 -109.317 -286.094 -109.317 -214.776 GPRESSURE: 46396000 -108.23 333.239 -127.728 3.18915 -146.496 -9.23459 -149.507 -192.421 -234.392 PRESSAVG: 46396000 39.5654 -49.3295 23.7394 -49.3295 -63.0796 3.46469 23.7394 3.46469 2.85822 GPRESSAVG: 46396000 39.2011 -48.3237 23.3294 -48.5683 -61.5225 2.90319 23.4512 4.80287 0.696966 TIMING: 46396000 CPU: 74658.4, 0.00961263/step Wall: 74658.4, 0.00961263/step, 9.62331 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46396000 1908.1041 10409.1636 6931.7745 86.1103 -81276.3228 345.8920 0.0000 0.0000 24341.5906 -37253.6878 309.3361 -61595.2783 -37082.9276 310.3037 -164.1736 -163.0394 349336.8078 -6.8853 -7.2081 LDB: ============= START OF LOAD BALANCING ============== 74661.6 LDB: ============== END OF LOAD BALANCING =============== 74661.6 LDB: =============== DONE WITH MIGRATION ================ 74661.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74662 LDB: Largest compute 107 load 0.042609 is 12.9% of average load 0.331045 LDB: Average compute 0.012472 is 3.8% of average load 0.331045 LDB: TIME 74662 LOAD: AVG 0.331045 MAX 0.364762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74662 LOAD: AVG 0.331045 MAX 0.364762 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74662 LOAD: AVG 0.331045 MAX 0.350506 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74662 LDB: =============== DONE WITH MIGRATION ================ 74662 Info: useSync: 1 useProxySync: 0 PRESSURE: 46396500 165.693 246.349 -50.5236 246.349 -282.362 -115.835 -50.5236 -115.835 -159.453 GPRESSURE: 46396500 184.235 204.207 -105.366 79.321 -200.201 -121.443 7.7855 -30.4819 -162.491 PRESSAVG: 46396500 34.095 -23.8075 26.1169 -23.8075 -7.92134 -30.8955 26.1169 -30.8955 -10.201 GPRESSAVG: 46396500 34.5454 -26.4901 25.721 -23.3355 -8.93278 -29.6512 26.0132 -32.3983 -8.89452 TIMING: 46396500 CPU: 74663.3, 0.00973033/step Wall: 74663.3, 0.00973033/step, 9.73979 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46396500 1875.3507 10503.6569 6923.3291 92.7889 -81323.3897 496.3849 0.0000 0.0000 24563.7597 -36868.1196 312.1595 -61431.8793 -36682.4972 310.6476 -92.0406 -59.4859 350821.5515 5.3242 5.5727 PRESSURE: 46397000 -319.052 -32.2542 -113.796 -32.2542 -147.668 -264.497 -113.796 -264.497 -269.783 GPRESSURE: 46397000 -344.978 -61.2793 -31.7893 -290.836 -197.501 -99.1454 -4.56997 -365.111 -219.882 PRESSAVG: 46397000 1.60193 -43.8271 48.6771 -43.8271 2.23082 -5.07755 48.6771 -5.07755 21.6414 GPRESSAVG: 46397000 1.78541 -41.0306 49.958 -44.3256 3.28055 -3.93259 50.7633 -5.15109 21.3199 TIMING: 46397000 CPU: 74668.2, 0.00970075/step Wall: 74668.2, 0.00970075/step, 9.70883 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46397000 1884.1068 10531.0446 6917.8796 87.3033 -81533.9729 464.2946 0.0000 0.0000 24515.8008 -37133.5432 311.5500 -61649.3440 -36946.3012 312.3579 -245.5010 -254.1203 349717.2051 8.4914 8.7953 PRESSURE: 46397500 -94.9743 108.209 -302.045 108.209 169.302 -41.8591 -302.045 -41.8591 291.278 GPRESSURE: 46397500 -273.016 191.194 -317.723 171.003 361.381 52.4083 -503.027 -127.839 345.102 PRESSAVG: 46397500 -67.0652 -36.8079 -12.8876 -36.8079 75.9214 -50.2658 -12.8876 -50.2658 -1.59816 GPRESSAVG: 46397500 -68.6205 -37.0824 -14.9386 -37.2653 75.5197 -52.1866 -10.4423 -52.7286 -2.70274 TIMING: 46397500 CPU: 74673, 0.00969709/step Wall: 74673, 0.00969709/step, 9.70382 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46397500 1898.1192 10384.9480 6926.1517 87.8452 -81921.2058 888.4218 0.0000 0.0000 24277.2782 -37458.4418 308.5188 -61735.7200 -37266.7622 310.1974 121.8685 144.4886 349588.6265 2.4194 1.3988 LDB: ============= START OF LOAD BALANCING ============== 74677.1 LDB: ============== END OF LOAD BALANCING =============== 74677.1 LDB: =============== DONE WITH MIGRATION ================ 74677.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74677.5 LDB: Largest compute 130 load 0.047641 is 14.5% of average load 0.328984 LDB: Average compute 0.012436 is 3.8% of average load 0.328984 LDB: TIME 74677.5 LOAD: AVG 0.328984 MAX 0.352086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74677.5 LOAD: AVG 0.328984 MAX 0.352086 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74677.5 LOAD: AVG 0.328984 MAX 0.348382 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74677.5 LDB: =============== DONE WITH MIGRATION ================ 74677.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46398000 -301.649 177.707 -283.873 177.707 166.631 -5.87383 -283.873 -5.87383 -322.893 GPRESSURE: 46398000 -103.725 163.026 -192.358 319.691 -12.7396 20.7241 -189.479 -117.816 -339.565 PRESSAVG: 46398000 -4.54335 -83.5432 45.7526 -83.5432 102.02 23.2146 45.7526 23.2146 14.6636 GPRESSAVG: 46398000 -5.06465 -81.8083 46.5858 -82.4333 101.392 23.8931 45.9619 23.2724 13.9882 TIMING: 46398000 CPU: 74677.9, 0.00972527/step Wall: 74677.9, 0.00972527/step, 9.73067 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46398000 1916.6510 10427.3489 6925.1454 97.3657 -81483.6498 496.4309 0.0000 0.0000 24506.2645 -37114.4435 311.4288 -61620.7080 -36930.2579 309.4925 -152.6368 -152.0098 348363.9354 37.3801 36.7718 PRESSURE: 46398500 269.705 164.222 -64.1083 164.222 -97.0111 306.293 -64.1083 306.293 -136.372 GPRESSURE: 46398500 203.009 191.145 -90.8599 103.897 -42.6899 216.599 130.922 263.344 -19.4542 PRESSAVG: 46398500 -9.66153 -1.42282 23.6862 -1.42282 50.292 21.8863 23.6862 21.8863 12.2941 GPRESSAVG: 46398500 -8.86303 -3.93753 23.4686 -1.59359 51.3451 21.4243 23.5952 22.0734 12.4659 TIMING: 46398500 CPU: 74682.7, 0.00968841/step Wall: 74682.7, 0.00968841/step, 9.69245 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46398500 1925.5019 10388.1733 6929.7167 91.9109 -81426.3945 650.2405 0.0000 0.0000 24440.5716 -37000.2797 310.5940 -61440.8513 -36818.6114 310.5102 12.1074 46.9548 350019.1911 17.6415 18.3160 PRESSURE: 46399000 343.025 231.48 -337.997 231.48 -8.6466 174.761 -337.997 174.761 -0.166531 GPRESSURE: 46399000 145.636 166.37 -242.814 279.701 190.777 141.72 -152.255 13.6235 83.5792 PRESSAVG: 46399000 -37.3816 18.3292 -15.457 18.3292 10.2985 1.69081 -15.457 1.69081 -25.4512 GPRESSAVG: 46399000 -38.5313 18.6803 -15.229 17.7672 12.0813 2.07717 -13.536 2.01718 -25.0808 TIMING: 46399000 CPU: 74687.6, 0.0097192/step Wall: 74687.6, 0.0097192/step, 9.7219 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46399000 1874.5913 10343.8714 6863.0834 89.1548 -81545.3295 800.0568 0.0000 0.0000 24442.5230 -37132.0488 310.6188 -61574.5718 -36959.6258 310.6066 111.4040 139.9974 350864.1144 -17.5114 -17.1769 LDB: ============= START OF LOAD BALANCING ============== 74692.7 LDB: ============== END OF LOAD BALANCING =============== 74692.7 LDB: =============== DONE WITH MIGRATION ================ 74692.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74693.1 LDB: Largest compute 848 load 0.043527 is 13.2% of average load 0.328639 LDB: Average compute 0.012481 is 3.8% of average load 0.328639 LDB: TIME 74693.1 LOAD: AVG 0.328639 MAX 0.356472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74693.1 LOAD: AVG 0.328639 MAX 0.356472 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74693.1 LOAD: AVG 0.328639 MAX 0.347769 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74693.1 LDB: =============== DONE WITH MIGRATION ================ 74693.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46399500 -486.716 -29.4581 -113.976 -29.4581 249.545 142.879 -113.976 142.879 268.274 GPRESSURE: 46399500 -278.714 -55.4734 -132.634 -7.49314 151.993 4.11701 -159.893 202.358 166.446 PRESSAVG: 46399500 -21.0501 -0.20031 13.4219 -0.20031 63.0843 2.39263 13.4219 2.39263 -13.441 GPRESSAVG: 46399500 -19.1247 -1.08249 13.8736 -0.25728 60.2044 1.16618 10.6303 5.5189 -15.4209 TIMING: 46399500 CPU: 74692.4, 0.00972883/step Wall: 74692.4, 0.00972883/step, 9.73018 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46399500 1874.9863 10441.1272 6943.8546 94.6155 -81220.6702 594.5096 0.0000 0.0000 24412.2485 -36859.3284 310.2340 -61271.5769 -36692.1008 310.2396 10.3677 13.2420 350134.2682 9.5311 8.5529 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 -200.995 164.596 332.259 164.596 -323.06 -92.4204 332.259 -92.4204 75.6285 GPRESSURE: 46400000 -302.611 75.8627 251.331 145.871 -220.717 -129.059 487.867 -45.5974 149.803 PRESSAVG: 46400000 10.3495 -49.6309 19.0257 -49.6309 -8.8068 20.2694 19.0257 20.2694 -3.52846 GPRESSAVG: 46400000 9.82376 -48.7937 20.6853 -50.468 -8.64074 20.5533 19.2587 19.4704 -2.05469 TIMING: 46400000 CPU: 74697.3, 0.0096498/step Wall: 74697.3, 0.0096498/step, 9.6498 hours remaining, 3951.738281 MB of memory 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 1905.3089 10409.3359 6839.2722 88.3301 -81226.1341 426.8718 0.0000 0.0000 24566.6332 -36990.3819 312.1960 -61557.0152 -36805.3320 310.4167 -149.4756 -124.5082 350288.2888 -0.6619 -0.2906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46400000 PRESSURE: 46400500 -50.6972 16.1366 262.996 16.1366 -490.058 -452.124 262.996 -452.124 -169.593 GPRESSURE: 46400500 -130.78 -68.9051 214.519 140.266 -392.336 -598.859 205.204 -299.842 -199.364 PRESSAVG: 46400500 58.0034 -1.40617 -4.16157 -1.40617 -39.5947 -6.44046 -4.16157 -6.44046 -9.22908 GPRESSAVG: 46400500 57.9446 -1.5615 -4.41367 -2.11742 -40.3241 -6.71261 -4.43637 -5.57783 -8.4402 TIMING: 46400500 CPU: 74702.1, 0.00964636/step Wall: 74702.1, 0.00964636/step, 9.64502 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46400500 1890.9949 10314.6324 6882.9682 89.2864 -81502.9806 666.2621 0.0000 0.0000 24459.9671 -37198.8695 310.8404 -61658.8366 -37017.8498 310.1005 -236.7830 -240.8265 351340.0621 3.0599 3.0601 LDB: ============= START OF LOAD BALANCING ============== 74708.1 LDB: ============== END OF LOAD BALANCING =============== 74708.1 LDB: =============== DONE WITH MIGRATION ================ 74708.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74708.5 LDB: Largest compute 130 load 0.044394 is 13.5% of average load 0.328979 LDB: Average compute 0.012468 is 3.8% of average load 0.328979 LDB: TIME 74708.5 LOAD: AVG 0.328979 MAX 0.355026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74708.5 LOAD: AVG 0.328979 MAX 0.355026 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74708.5 LOAD: AVG 0.328979 MAX 0.348266 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74708.5 LDB: =============== DONE WITH MIGRATION ================ 74708.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46401000 -80.4682 267.686 -179.327 267.686 8.03671 254.7 -179.327 254.7 -95.5257 GPRESSURE: 46401000 -53.5422 411.173 -225.514 206.607 7.61841 297.42 -212.855 172.599 -122.777 PRESSAVG: 46401000 28.1712 -35.6866 -14.7646 -35.6866 11.8593 6.03515 -14.7646 6.03515 -3.93645 GPRESSAVG: 46401000 27.813 -36.1029 -14.1744 -35.4465 10.9356 6.2856 -13.447 6.94856 -4.33433 TIMING: 46401000 CPU: 74706.9, 0.00960264/step Wall: 74706.9, 0.00960264/step, 9.59997 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46401000 1932.8393 10324.5303 6860.1870 86.4375 -81801.0075 622.6813 0.0000 0.0000 24543.0088 -37431.3233 311.8957 -61974.3322 -37244.2829 308.2805 -55.9857 -56.2335 350587.0496 12.0314 11.4714 PRESSURE: 46401500 169.095 112.505 455.326 112.505 558.769 35.4998 455.326 35.4998 838.155 GPRESSURE: 46401500 231.64 7.46564 431.521 101.296 552.201 -74.3867 438.486 33.3608 881.212 PRESSAVG: 46401500 -20.039 -39.9278 -40.1171 -39.9278 -8.65884 -12.2513 -40.1171 -12.2513 12.5429 GPRESSAVG: 46401500 -19.0974 -42.1267 -40.9874 -38.9783 -8.68923 -11.9807 -40.9212 -11.0588 13.0587 TIMING: 46401500 CPU: 74711.7, 0.00965326/step Wall: 74711.7, 0.00965326/step, 9.64923 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46401500 1913.3644 10397.1311 6912.4978 87.9154 -81635.0147 753.1374 0.0000 0.0000 24255.0418 -37315.9268 308.2362 -61570.9686 -37137.6801 308.8546 522.0059 555.0175 350324.5236 -5.3850 -4.9093 PRESSURE: 46402000 220.002 225.8 249.224 225.8 -29.842 405.705 249.224 405.705 482.97 GPRESSURE: 46402000 349.428 286.602 240.998 194.86 25.3445 197.641 -28.3548 410.988 373.943 PRESSAVG: 46402000 15.1564 -51.021 -33.8271 -51.021 21.1962 36.0827 -33.8271 36.0827 -36.4819 GPRESSAVG: 46402000 16.2118 -49.096 -34.518 -53.5366 20.4677 35.8172 -32.6404 35.9421 -33.7969 TIMING: 46402000 CPU: 74716.6, 0.00970592/step Wall: 74716.6, 0.00970592/step, 9.70053 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46402000 1902.8855 10448.6521 6898.9616 80.3257 -81693.3674 746.7638 0.0000 0.0000 24179.2615 -37436.5171 307.2732 -61615.7786 -37263.7090 309.1454 224.3767 249.5719 350146.5798 -0.0431 0.9609 PRESSURE: 46402500 20.7577 126.902 350.905 126.902 -273.009 141.418 350.905 141.418 -10.5721 GPRESSURE: 46402500 21.1173 114.758 356.814 127.441 -219.583 89.8125 145.576 -3.99177 -9.8197 PRESSAVG: 46402500 -0.0612418 -60.1272 -20.6912 -60.1272 22.4284 -24.1376 -20.6912 -24.1376 -11.5774 GPRESSAVG: 46402500 0.102707 -59.2531 -21.2546 -60.7121 23.4361 -20.3509 -18.7296 -25.723 -11.6457 TIMING: 46402500 CPU: 74721.4, 0.00965933/step Wall: 74721.4, 0.00965933/step, 9.65262 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46402500 1939.5302 10481.7720 6922.2376 76.2213 -81510.4706 575.0659 0.0000 0.0000 24295.8192 -37219.8243 308.7544 -61515.6436 -37045.7257 309.4707 -87.6078 -69.4284 349974.0323 3.5966 3.9644 LDB: ============= START OF LOAD BALANCING ============== 74723.6 LDB: ============== END OF LOAD BALANCING =============== 74723.6 LDB: =============== DONE WITH MIGRATION ================ 74723.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74724 LDB: Largest compute 140 load 0.042413 is 12.8% of average load 0.330681 LDB: Average compute 0.012466 is 3.8% of average load 0.330681 LDB: TIME 74724 LOAD: AVG 0.330681 MAX 0.36493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74724 LOAD: AVG 0.330681 MAX 0.36493 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74724 LOAD: AVG 0.330681 MAX 0.350233 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74724 LDB: =============== DONE WITH MIGRATION ================ 74724 Info: useSync: 1 useProxySync: 0 PRESSURE: 46403000 -26.6643 -35.8351 -25.426 -35.8351 -380.413 -187.778 -25.426 -187.778 -434.304 GPRESSURE: 46403000 -72.2632 -107.397 -141.771 -226.489 -322.85 -98.25 -34.9674 -53.85 -400.406 PRESSAVG: 46403000 44.0225 -0.49008 -5.79005 -0.49008 -48.4764 27.7124 -5.79005 27.7124 -12.7776 GPRESSAVG: 46403000 41.2659 -0.277772 -8.21028 -0.420472 -49.5688 26.3001 -5.39102 28.3066 -10.1754 TIMING: 46403000 CPU: 74726.3, 0.00974799/step Wall: 74726.3, 0.00974799/step, 9.73987 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46403000 1946.2227 10484.7051 6931.0278 101.4604 -81333.9910 521.7922 0.0000 0.0000 24361.9076 -36986.8752 309.5943 -61348.7828 -36800.0299 310.1485 -280.4606 -265.1733 350154.1432 -5.7439 -6.1594 PRESSURE: 46403500 -416.209 33.5005 436.4 33.5005 -325.013 -49.9808 436.4 -49.9808 -283.954 GPRESSURE: 46403500 -439.228 17.1351 555.537 53.5338 -196.583 -233.214 530.367 114.627 -282.771 PRESSAVG: 46403500 43.57 40.2039 -31.0085 40.2039 -24.6688 -11.3282 -31.0085 -11.3282 8.37056 GPRESSAVG: 46403500 42.8072 40.5317 -31.7056 43.2819 -22.412 -13.5565 -32.9574 -10.8559 8.06794 TIMING: 46403500 CPU: 74731.1, 0.00967247/step Wall: 74731.1, 0.00967247/step, 9.66306 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46403500 1950.1369 10422.9716 6901.4683 96.7842 -81374.7380 436.5269 0.0000 0.0000 24593.0525 -36973.7976 312.5317 -61566.8501 -36788.9486 311.6618 -341.7254 -306.1938 351264.1773 9.0906 9.4877 PRESSURE: 46404000 -238.725 159.793 104.952 159.793 -127.017 40.5617 104.952 40.5617 232.584 GPRESSURE: 46404000 -219.286 130.555 34.2895 107.225 -203.077 14.7969 34.6645 50.552 254.933 PRESSAVG: 46404000 64.5211 36.1352 33.4318 36.1352 -74.8872 78.0992 33.4318 78.0992 7.44197 GPRESSAVG: 46404000 63.6974 38.1155 33.708 33.1904 -73.5186 80.0045 33.6622 76.948 8.63984 TIMING: 46404000 CPU: 74736, 0.00969838/step Wall: 74736, 0.00969838/step, 9.6876 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46404000 1864.9556 10453.7146 6931.0122 83.3416 -81335.8461 590.1754 0.0000 0.0000 24678.4277 -36734.2191 313.6167 -61412.6468 -36544.4766 311.8560 -44.3859 -55.8102 350565.4569 -0.9747 -0.3938 LDB: ============= START OF LOAD BALANCING ============== 74739.1 LDB: ============== END OF LOAD BALANCING =============== 74739.1 LDB: =============== DONE WITH MIGRATION ================ 74739.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74739.5 LDB: Largest compute 132 load 0.042745 is 13.0% of average load 0.329867 LDB: Average compute 0.012461 is 3.8% of average load 0.329867 LDB: TIME 74739.5 LOAD: AVG 0.329867 MAX 0.370549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74739.5 LOAD: AVG 0.329867 MAX 0.370549 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74739.5 LOAD: AVG 0.329867 MAX 0.349141 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74739.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74739.5 PRESSURE: 46404500 -157.067 -181.466 0.041103 -181.466 307.107 490.008 0.0411032 490.008 4.63991 GPRESSURE: 46404500 -148.617 -74.857 -95.3 -181.429 342.992 525.533 36.6191 468.535 -10.7744 PRESSAVG: 46404500 59.5895 19.6484 -22.8081 19.6484 -36.5186 -11.9995 -22.8081 -11.9995 24.0426 GPRESSAVG: 46404500 59.4901 19.5261 -24.1218 19.204 -35.3373 -12.8093 -22.573 -10.8073 22.8097 TIMING: 46404500 CPU: 74740.8, 0.0096683/step Wall: 74740.8, 0.0096683/step, 9.65621 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46404500 1852.6848 10404.5759 6876.9823 90.8543 -81333.0416 465.7444 0.0000 0.0000 24569.3741 -37072.8257 312.2308 -61642.1999 -36881.4893 311.8500 51.5599 61.2003 351013.2043 15.7045 15.6542 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 -201.69 305.644 247.778 305.644 139.077 24.6608 247.778 24.6608 -441.268 GPRESSURE: 46405000 -181.851 186.067 315.578 349.645 159.565 7.74603 329.021 72.0014 -370.615 PRESSAVG: 46405000 -24.75 -0.318651 -4.04615 -0.318651 19.3617 -39.3665 -4.04615 -39.3665 -13.7322 GPRESSAVG: 46405000 -25.8835 -1.85028 -3.88013 -0.224175 18.1054 -39.6511 -3.65291 -37.8123 -15.2545 TIMING: 46405000 CPU: 74745.6, 0.00966395/step Wall: 74745.6, 0.00966395/step, 9.65053 hours remaining, 3951.738281 MB of memory 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 1850.3067 10387.3694 6913.3795 103.8727 -81447.8759 621.3298 0.0000 0.0000 24568.5978 -37003.0200 312.2209 -61571.6178 -36826.3005 311.1152 -167.9605 -130.9670 351523.1580 -6.3735 -7.6775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46405000 PRESSURE: 46405500 -550.156 38.4478 254.969 38.4478 -425.019 -349.793 254.969 -349.793 -502.417 GPRESSURE: 46405500 -448.314 110.6 228.764 79.0523 -501.647 -425.246 59.3429 -293.662 -447.502 PRESSAVG: 46405500 21.4785 40.1339 41.8612 40.1339 -24.5258 -72.5828 41.8612 -72.5828 7.88274 GPRESSAVG: 46405500 21.21 40.1878 39.9058 40.0611 -24.442 -75.5241 42.5753 -71.8687 9.79204 TIMING: 46405500 CPU: 74750.5, 0.00969328/step Wall: 74750.5, 0.00969328/step, 9.67847 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46405500 1922.2691 10434.1072 6861.8490 82.6840 -81084.7075 430.4384 0.0000 0.0000 24410.2731 -36943.0867 310.2089 -61353.3598 -36775.9135 309.4536 -492.5309 -465.8209 351742.6482 1.6118 2.1867 LDB: ============= START OF LOAD BALANCING ============== 74754.6 LDB: ============== END OF LOAD BALANCING =============== 74754.6 LDB: =============== DONE WITH MIGRATION ================ 74754.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74755 LDB: Largest compute 2632 load 0.043453 is 13.2% of average load 0.330386 LDB: Average compute 0.012430 is 3.8% of average load 0.330386 LDB: TIME 74755 LOAD: AVG 0.330386 MAX 0.353541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74755 LOAD: AVG 0.330386 MAX 0.353541 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74755 LOAD: AVG 0.330386 MAX 0.349551 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74755 LDB: =============== DONE WITH MIGRATION ================ 74755 Info: useSync: 1 useProxySync: 0 PRESSURE: 46406000 -367.384 310.835 105.872 310.835 -414.245 -177.885 105.872 -177.885 64.7541 GPRESSURE: 46406000 -430.624 324.027 45.4026 251.882 -315.013 -2.14096 242.467 -53.6162 69.9871 PRESSAVG: 46406000 19.2517 56.3063 46.084 56.3063 3.44763 -31.9028 46.084 -31.9028 7.49621 GPRESSAVG: 46406000 21.1179 57.1475 45.7257 56.5241 2.3986 -30.2241 46.1158 -30.3822 6.73994 TIMING: 46406000 CPU: 74755.3, 0.00960787/step Wall: 74755.3, 0.00960787/step, 9.59185 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46406000 1915.0212 10333.4880 6879.8178 84.3073 -81087.1543 573.1096 0.0000 0.0000 24311.7732 -36989.6372 308.9572 -61301.4104 -36812.5859 311.0482 -238.9583 -225.2167 351691.0411 10.0652 10.0855 PRESSURE: 46406500 18.0878 -243.082 128.876 -243.082 203.369 -3.70467 128.876 -3.70467 -67.1614 GPRESSURE: 46406500 115.233 -80.1428 280.821 -326.289 92.5757 -165.278 -29.4611 -76.0941 22.4351 PRESSAVG: 46406500 0.00217648 -10.7261 -20.6765 -10.7261 3.18015 -3.52653 -20.6765 -3.52653 -5.83047 GPRESSAVG: 46406500 0.89006 -10.0891 -20.5574 -11.6864 2.54385 -4.18292 -20.0723 -4.15971 -6.03775 TIMING: 46406500 CPU: 74760.1, 0.0096522/step Wall: 74760.1, 0.0096522/step, 9.63477 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46406500 1898.8547 10327.1803 6919.8921 106.9860 -81058.4457 526.0066 0.0000 0.0000 24262.8635 -37016.6626 308.3356 -61279.5261 -36840.0857 309.8845 51.4319 76.7479 349893.2898 -0.8827 -0.8679 PRESSURE: 46407000 387.103 -123.419 -0.448259 -123.419 558.414 38.0924 -0.448259 38.0924 -223.714 GPRESSURE: 46407000 277.562 55.5859 -333.234 82.9486 485.307 -2.05618 -90.7507 352.698 -46.2994 PRESSAVG: 46407000 -69.5709 -36.217 -17.8237 -36.217 80.5967 -11.7574 -17.8237 -11.7574 15.1515 GPRESSAVG: 46407000 -70.8952 -36.3078 -19.2646 -35.4334 82.1437 -12.0481 -18.1775 -11.7953 15.5291 TIMING: 46407000 CPU: 74765, 0.00972882/step Wall: 74765, 0.00972882/step, 9.70991 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46407000 1902.9662 10347.0830 6958.8210 85.9833 -81659.2108 843.5643 0.0000 0.0000 24459.8329 -37060.9601 310.8387 -61520.7930 -36881.6731 310.6985 240.6007 238.8564 349960.6362 8.7258 8.9259 LDB: ============= START OF LOAD BALANCING ============== 74770.1 LDB: ============== END OF LOAD BALANCING =============== 74770.1 LDB: =============== DONE WITH MIGRATION ================ 74770.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74770.5 LDB: Largest compute 107 load 0.042137 is 12.8% of average load 0.329314 LDB: Average compute 0.012425 is 3.8% of average load 0.329314 LDB: TIME 74770.5 LOAD: AVG 0.329314 MAX 0.354459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74770.5 LOAD: AVG 0.329314 MAX 0.354459 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74770.5 LOAD: AVG 0.329314 MAX 0.348741 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74770.5 LDB: =============== DONE WITH MIGRATION ================ 74770.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46407500 614.149 -91.863 -66.2318 -91.863 -26.402 -497.269 -66.2318 -497.269 -18.9061 GPRESSURE: 46407500 659.989 -69.5324 -88.3454 35.2301 -46.653 -583.344 23.5847 -529.461 31.0073 PRESSAVG: 46407500 -19.9361 -36.0788 -45.6464 -36.0788 43.4233 -31.4293 -45.6464 -31.4293 -5.41171 GPRESSAVG: 46407500 -19.0918 -38.69 -42.966 -35.3206 43.2379 -30.2106 -46.4955 -32.2925 -5.74339 TIMING: 46407500 CPU: 74769.8, 0.00975282/step Wall: 74769.8, 0.00975282/step, 9.7325 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46407500 1890.0934 10467.3901 6908.5280 97.2735 -81091.8921 513.1174 0.0000 0.0000 24487.8440 -36727.6456 311.1947 -61215.4896 -36548.8476 311.3006 189.6138 214.7811 350823.1627 6.0252 6.1342 PRESSURE: 46408000 70.348 -407.196 5.19886 -407.196 302.987 -163.189 5.19886 -163.189 -357.993 GPRESSURE: 46408000 103.562 -327.194 16.1316 -300.853 478.429 -77.5495 -32.1588 -219.098 -454.985 PRESSAVG: 46408000 13.025 -7.2173 35.6728 -7.2173 -17.5297 43.3782 35.6728 43.3782 -8.51389 GPRESSAVG: 46408000 13.6825 -6.38367 35.4029 -7.0233 -17.7125 43.0157 37.6124 46.4746 -9.49324 TIMING: 46408000 CPU: 74774.7, 0.0096853/step Wall: 74774.7, 0.0096853/step, 9.66378 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46408000 1969.8487 10443.4470 6924.4565 87.7999 -81403.8262 640.6558 0.0000 0.0000 24358.0490 -36979.5693 309.5453 -61337.6183 -36796.8645 310.2773 5.1141 42.3354 350333.3341 -4.3395 -4.5078 PRESSURE: 46408500 245.169 126.445 193.886 126.445 340.071 149.796 193.886 149.796 -451.31 GPRESSURE: 46408500 276.13 10.05 82.9809 -11.1986 284.861 128.416 146.307 87.8068 -365.776 PRESSAVG: 46408500 -8.97526 -0.267188 8.76341 -0.267188 -11.8138 -14.5862 8.76341 -14.5862 -16.5028 GPRESSAVG: 46408500 -9.80943 -2.48885 8.35738 -2.44788 -11.8088 -13.8907 8.62819 -15.3101 -16.9275 TIMING: 46408500 CPU: 74779.5, 0.00960295/step Wall: 74779.5, 0.00960295/step, 9.58027 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46408500 1935.0659 10466.8797 6939.5636 77.7813 -81438.9582 658.6106 0.0000 0.0000 24394.5569 -36966.5004 310.0092 -61361.0572 -36782.1533 310.1388 44.6433 65.0719 351088.1579 -12.4306 -12.8486 LDB: ============= START OF LOAD BALANCING ============== 74785.6 LDB: ============== END OF LOAD BALANCING =============== 74785.6 LDB: =============== DONE WITH MIGRATION ================ 74785.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74785.9 LDB: Largest compute 2637 load 0.042278 is 12.8% of average load 0.330647 LDB: Average compute 0.012456 is 3.8% of average load 0.330647 LDB: TIME 74785.9 LOAD: AVG 0.330647 MAX 0.358159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74785.9 LOAD: AVG 0.330647 MAX 0.358159 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74786 LOAD: AVG 0.330647 MAX 0.350049 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74786 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74786 PRESSURE: 46409000 -312.426 -341.525 157.206 -341.525 32.3094 316.598 157.206 316.598 169.054 GPRESSURE: 46409000 -247.168 -283.702 151.429 -457.433 -17.9865 388.777 207.09 316.717 180.398 PRESSAVG: 46409000 6.51336 4.93292 8.83914 4.93292 32.737 -28.5204 8.83914 -28.5204 -17.8362 GPRESSAVG: 46409000 5.49541 6.06116 9.56722 6.3967 31.133 -29.6762 8.78249 -28.5842 -16.1331 TIMING: 46409000 CPU: 74784.3, 0.00972331/step Wall: 74784.3, 0.00972331/step, 9.699 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46409000 1927.1379 10411.0358 6925.1867 102.8705 -81390.9832 539.6643 0.0000 0.0000 24173.0464 -37312.0415 307.1942 -61485.0880 -37128.3584 309.4915 -37.0206 -28.2522 350322.1568 7.1380 6.8318 PRESSURE: 46409500 -295.322 96.431 -188.668 96.431 -277.206 55.6101 -188.668 55.6101 -174.58 GPRESSURE: 46409500 -303.152 140.028 -151.617 145.937 -232.627 -18.3405 -75.7981 225.774 -181.279 PRESSAVG: 46409500 -5.94447 -25.8995 60.2875 -25.8995 34.711 -25.5454 60.2875 -25.5454 -13.0827 GPRESSAVG: 46409500 -7.07888 -25.5882 59.8817 -24.6059 35.8293 -23.9924 61.0036 -22.1604 -13.586 TIMING: 46409500 CPU: 74789.2, 0.00972966/step Wall: 74789.2, 0.00972966/step, 9.70399 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46409500 1870.4453 10359.6768 6895.9354 81.6991 -81256.2776 444.6229 0.0000 0.0000 24290.5593 -37313.3387 308.6876 -61603.8980 -37147.3511 308.6463 -249.0359 -239.0195 351532.2747 5.2279 5.0548 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 101.277 47.8497 -9.9102 47.8497 -126.266 271.473 -9.9102 271.473 167.34 GPRESSURE: 46410000 280.239 -147.542 76.6949 118.48 -205.963 444.362 -125.712 330.407 169.75 PRESSAVG: 46410000 4.76059 27.1202 -17.6429 27.1202 -12.5583 51.3194 -17.6429 51.3194 -27.6312 GPRESSAVG: 46410000 4.74249 28.7384 -17.3548 27.2202 -14.2967 51.5166 -18.4851 50.9039 -27.0485 TIMING: 46410000 CPU: 74794, 0.00966952/step Wall: 74794, 0.00966952/step, 9.64266 hours remaining, 3951.738281 MB of memory 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 1916.2802 10458.4813 6877.3627 81.7221 -81441.8235 696.7319 0.0000 0.0000 24308.9386 -37102.3067 308.9212 -61411.2452 -36930.4858 309.5464 47.4502 81.3416 349731.4173 -11.8096 -12.2009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46410000 PRESSURE: 46410500 52.6464 -365.419 484.826 -365.419 226.987 -432.191 484.826 -432.191 246.65 GPRESSURE: 46410500 -13.518 -284.8 425.164 -299.637 354.591 -358.14 288.695 -612.047 365.693 PRESSAVG: 46410500 -47.4951 14.9845 17.8075 14.9845 7.86332 62.2163 17.8075 62.2163 27.1744 GPRESSAVG: 46410500 -49.2616 13.7229 19.9825 15.606 7.40012 62.4631 18.9218 59.9282 27.5747 TIMING: 46410500 CPU: 74798.9, 0.00970855/step Wall: 74798.9, 0.00970854/step, 9.68023 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46410500 1896.7849 10440.5712 6912.7959 102.1690 -81229.1182 482.2525 0.0000 0.0000 24773.3181 -36621.2266 314.8226 -61394.5447 -36438.8121 311.1732 175.4276 235.5888 350894.4444 -4.1524 -4.7623 LDB: ============= START OF LOAD BALANCING ============== 74801.1 LDB: ============== END OF LOAD BALANCING =============== 74801.1 LDB: =============== DONE WITH MIGRATION ================ 74801.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74801.5 LDB: Largest compute 2515 load 0.042249 is 12.9% of average load 0.327544 LDB: Average compute 0.012402 is 3.8% of average load 0.327544 LDB: TIME 74801.5 LOAD: AVG 0.327544 MAX 0.363961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74801.5 LOAD: AVG 0.327544 MAX 0.363961 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74801.5 LOAD: AVG 0.327544 MAX 0.347021 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74801.5 LDB: =============== DONE WITH MIGRATION ================ 74801.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46411000 -287.32 235.641 -10.2569 235.641 105.647 -172.659 -10.2569 -172.659 76.0653 GPRESSURE: 46411000 -151.426 367.228 -116.494 228.473 -16.251 -277.749 80.5729 -91.5546 87.32 PRESSAVG: 46411000 51.6496 -9.55248 16.0539 -9.55248 -44.4893 18.611 16.0539 18.611 -2.18499 GPRESSAVG: 46411000 53.2659 -10.5062 16.6515 -9.6632 -42.9573 19.7898 15.9837 19.0525 -2.19753 TIMING: 46411000 CPU: 74803.7, 0.00960088/step Wall: 74803.7, 0.00960088/step, 9.57154 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46411000 1873.8368 10494.6662 6976.2262 94.8987 -81215.1276 558.2810 0.0000 0.0000 24420.2231 -36796.9954 310.3354 -61217.2186 -36610.1448 311.2900 -35.2025 -26.7858 351648.4152 1.6584 2.7037 PRESSURE: 46411500 264.469 -190.704 -278.865 -190.704 -21.8035 100.742 -278.865 100.742 33.8926 GPRESSURE: 46411500 353.499 -114.773 -391.818 -137.627 -151.022 13.8093 -185.009 191.721 67.55 PRESSAVG: 46411500 20.6165 -38.5817 8.36143 -38.5817 -49.788 17.6996 8.36143 17.6996 14.8052 GPRESSAVG: 46411500 19.2618 -38.6878 8.84237 -39.4178 -48.9593 15.4562 5.15477 16.826 12.8614 TIMING: 46411500 CPU: 74808.5, 0.00966061/step Wall: 74808.5, 0.00966061/step, 9.62975 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46411500 1938.4820 10448.9715 6855.8816 80.1297 -81171.5670 569.2236 0.0000 0.0000 24374.2065 -36904.6722 309.7506 -61278.8787 -36731.3720 310.3787 92.1860 90.0088 350510.3861 -4.7888 -5.6120 PRESSURE: 46412000 279.632 268.338 72.9287 268.338 -387.022 35.6156 72.9287 35.6156 89.2901 GPRESSURE: 46412000 147.774 303.086 102.561 349.651 -253.708 26.3268 135 5.42332 140.314 PRESSAVG: 46412000 26.9046 -28.932 65.9229 -28.932 -10.2169 37.5788 65.9229 37.5788 -29.504 GPRESSAVG: 46412000 26.7534 -28.5666 65.7146 -30.2465 -9.33255 38.4809 68.2678 36.9447 -30.7405 TIMING: 46412000 CPU: 74813.4, 0.00971118/step Wall: 74813.4, 0.00971118/step, 9.67881 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46412000 1950.2223 10452.3732 6924.2455 96.8072 -81645.0910 762.8847 0.0000 0.0000 24298.6329 -37159.9252 308.7902 -61458.5581 -36981.4598 309.9826 -6.0331 11.4600 351508.7869 -4.2721 -4.4399 LDB: ============= START OF LOAD BALANCING ============== 74816.5 LDB: ============== END OF LOAD BALANCING =============== 74816.5 LDB: =============== DONE WITH MIGRATION ================ 74816.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74816.9 LDB: Largest compute 584 load 0.041667 is 12.7% of average load 0.328156 LDB: Average compute 0.012419 is 3.8% of average load 0.328156 LDB: TIME 74816.9 LOAD: AVG 0.328156 MAX 0.352638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74816.9 LOAD: AVG 0.328156 MAX 0.352638 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74816.9 LOAD: AVG 0.328156 MAX 0.347454 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74816.9 LDB: =============== DONE WITH MIGRATION ================ 74816.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46412500 -143.935 420.452 -327.118 420.452 116.179 122.165 -327.118 122.165 -640.01 GPRESSURE: 46412500 -92.4114 351.846 -358.635 402.209 77.4068 3.28803 -191.682 266.478 -654.335 PRESSAVG: 46412500 -28.7566 50.8061 13.4487 50.8061 39.7214 -35.446 13.4487 -35.446 -8.2079 GPRESSAVG: 46412500 -29.2828 51.326 14.8637 52.1275 38.1403 -36.9868 12.9948 -34.4095 -8.79507 TIMING: 46412500 CPU: 74818.2, 0.0096363/step Wall: 74818.2, 0.0096363/step, 9.60284 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46412500 1904.5697 10418.4331 6967.7186 99.2177 -81453.6948 655.4693 0.0000 0.0000 24375.9122 -37032.3740 309.7723 -61408.2863 -36852.0602 310.0780 -222.5885 -223.1132 351668.8124 0.9190 0.0208 PRESSURE: 46413000 -277.591 85.8924 49.5574 85.8924 493.286 -11.01 49.5574 -11.01 186.341 GPRESSURE: 46413000 -126.912 -134.224 -3.56874 117.93 415.279 -130.845 44.5337 233.291 172.929 PRESSAVG: 46413000 -40.0314 19.9835 16.9935 19.9835 48.4162 -21.1103 16.9935 -21.1103 3.50488 GPRESSAVG: 46413000 -40.856 21.961 17.2874 16.9362 48.3187 -19.8323 17.3472 -20.6009 3.28833 TIMING: 46413000 CPU: 74823, 0.00959246/step Wall: 74823, 0.00959246/step, 9.55782 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46413000 1896.7538 10404.9303 6980.8232 96.9457 -81438.0353 719.5869 0.0000 0.0000 24195.7732 -37143.2222 307.4830 -61338.9954 -36966.7873 309.2653 134.0120 153.7651 351262.7781 3.9632 3.5837 PRESSURE: 46413500 -138.129 -105.719 333.607 -105.719 124.721 68.4816 333.607 68.4816 108.937 GPRESSURE: 46413500 -170.68 -172.964 190.953 -228.199 159.992 -7.43581 352.51 -19.405 187.33 PRESSAVG: 46413500 -15.2592 14.5191 -13.43 14.5191 34.5091 -28.1976 -13.43 -28.1976 -16.6798 GPRESSAVG: 46413500 -17.5237 13.0397 -13.5888 15.9692 34.3545 -28.5283 -12.3213 -28.0899 -16.0908 TIMING: 46413500 CPU: 74827.8, 0.00961259/step Wall: 74827.8, 0.00961259/step, 9.57655 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46413500 1896.6289 10509.5833 6927.8257 102.7888 -81578.0446 611.6722 0.0000 0.0000 24272.5612 -37256.9846 308.4589 -61529.5458 -37088.7977 309.6862 31.8430 58.8807 350691.5463 0.8567 0.2467 LDB: ============= START OF LOAD BALANCING ============== 74831.9 LDB: ============== END OF LOAD BALANCING =============== 74831.9 LDB: =============== DONE WITH MIGRATION ================ 74831.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74832.3 LDB: Largest compute 2504 load 0.041279 is 12.6% of average load 0.328520 LDB: Average compute 0.012478 is 3.8% of average load 0.328520 LDB: TIME 74832.3 LOAD: AVG 0.32852 MAX 0.355135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74832.3 LOAD: AVG 0.32852 MAX 0.355135 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74832.3 LOAD: AVG 0.32852 MAX 0.347956 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74832.3 LDB: =============== DONE WITH MIGRATION ================ 74832.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46414000 335.475 -28.0044 297.77 -28.0044 -317.863 137.06 297.77 137.06 316.759 GPRESSURE: 46414000 244.699 -171.814 278.242 -62.9503 -159.874 -62.6689 399.642 321.486 304.235 PRESSAVG: 46414000 1.8799 48.4295 -38.0525 48.4295 -29.0887 -8.64562 -38.0525 -8.64562 16.2501 GPRESSAVG: 46414000 2.40358 47.4854 -37.092 49.3658 -30.6465 -8.58619 -39.5634 -8.36927 16.2227 TIMING: 46414000 CPU: 74832.6, 0.009567/step Wall: 74832.6, 0.009567/step, 9.5298 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46414000 1858.2094 10487.4021 6898.4966 83.0621 -81559.6830 619.7343 0.0000 0.0000 24426.1124 -37186.6661 310.4102 -61612.7785 -37001.7649 310.0060 111.4567 129.6865 350186.7239 -3.6529 -4.0067 PRESSURE: 46414500 657.372 -493.162 -42.9692 -493.162 497.004 24.8943 -42.9692 24.8943 121.515 GPRESSURE: 46414500 656.128 -493.308 -62.5494 -359.276 340.498 45.4386 -26.0824 470.027 245.572 PRESSAVG: 46414500 -29.1308 -40.2533 -8.59415 -40.2533 30.4643 9.0471 -8.59415 9.0471 -6.50395 GPRESSAVG: 46414500 -29.6454 -40.2526 -5.7713 -39.7504 30.2964 11.3942 -9.2452 9.37984 -7.44319 TIMING: 46414500 CPU: 74837.4, 0.00963591/step Wall: 74837.4, 0.00963591/step, 9.5971 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46414500 1869.9831 10499.9250 6915.0415 99.2991 -81514.3887 699.4718 0.0000 0.0000 24460.2071 -36970.4611 310.8435 -61430.6682 -36797.1935 309.6446 425.2968 414.0658 349595.7641 -1.7235 -2.2641 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 600.968 19.2423 34.1436 19.2423 -66.8345 57.9021 34.1436 57.9021 804.887 GPRESSURE: 46415000 591.578 125.481 100.854 1.78804 148.186 -91.1068 -145.056 -40.7088 639.554 PRESSAVG: 46415000 58.0485 -2.68728 -13.3651 -2.68728 -36.2923 96.4793 -13.3651 96.4793 -11.0743 GPRESSAVG: 46415000 59.1844 -3.5486 -15.0134 0.191778 -38.4859 95.4403 -11.847 93.6318 -11.0302 TIMING: 46415000 CPU: 74842.3, 0.00974535/step Wall: 74842.3, 0.00974535/step, 9.70475 hours remaining, 3951.738281 MB of memory 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 1869.2616 10550.2820 6889.6128 92.4338 -81440.1858 547.4626 0.0000 0.0000 24333.8981 -37157.2350 309.2383 -61491.1331 -36981.4053 310.6595 446.3399 459.7728 348776.4340 3.5607 3.2227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46415000 LDB: ============= START OF LOAD BALANCING ============== 74847.4 LDB: ============== END OF LOAD BALANCING =============== 74847.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74847.4 LDB: ============= START OF LOAD BALANCING ============== 74847.8 LDB: Largest compute 2612 load 0.043189 is 13.0% of average load 0.331429 LDB: Average compute 0.012515 is 3.8% of average load 0.331429 LDB: TIME 74847.8 LOAD: AVG 0.331429 MAX 0.357681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74847.8 LOAD: AVG 0.331429 MAX 0.357681 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74847.8 LOAD: AVG 0.331429 MAX 0.350552 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74847.8 LDB: =============== DONE WITH MIGRATION ================ 74847.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46415500 503.879 218.081 303.044 218.081 -39.0858 302.185 303.044 302.185 243.554 GPRESSURE: 46415500 391.502 69.8133 315.991 95.0235 66.6467 385.692 477.842 310.773 374.5 PRESSAVG: 46415500 79.7521 -22.9411 2.55027 -22.9411 -4.40555 31.2707 2.55027 31.2707 -0.949645 GPRESSAVG: 46415500 80.124 -22.5387 2.7531 -24.7723 -4.34566 30.9445 2.874 31.0651 -0.277264 TIMING: 46415500 CPU: 74847.2, 0.009762/step Wall: 74847.2, 0.009762/step, 9.71997 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46415500 1870.5741 10360.1403 6861.7475 89.3304 -81564.3409 753.1168 0.0000 0.0000 24390.1083 -37239.3236 309.9527 -61629.4319 -37067.6105 310.3111 236.1159 277.5497 349235.2979 24.7990 25.1670 PRESSURE: 46416000 617.027 -55.5835 246.458 -55.5835 -145.853 -209.515 246.458 -209.515 -973.553 GPRESSURE: 46416000 579.215 -19.2571 88.8265 -59.4369 -127.412 -205.799 27.0346 -20.5541 -858.968 PRESSAVG: 46416000 32.9515 11.6102 4.02291 11.6102 -13.8746 5.7436 4.02291 5.7436 42.1738 GPRESSAVG: 46416000 32.8494 13.3031 5.5981 13.6096 -15.8083 5.53827 1.84462 5.6803 44.1099 TIMING: 46416000 CPU: 74852, 0.00972601/step Wall: 74852, 0.00972601/step, 9.68279 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46416000 1887.9476 10455.2936 6899.8213 87.7785 -81151.4996 395.3763 0.0000 0.0000 24228.5888 -37196.6935 307.9001 -61425.2823 -37018.2023 310.0415 -167.4598 -135.7214 350836.0929 20.4169 20.3837 PRESSURE: 46416500 -31.8952 -102.78 -49.8966 -102.78 -86.8291 85.7917 -49.8966 85.7917 -628.774 GPRESSURE: 46416500 -84.3044 -33.9388 -46.3399 -122.082 -134.08 109.749 -145.806 -115.889 -522.137 PRESSAVG: 46416500 -28.479 6.28303 27.2061 6.28303 -3.50702 36.7165 27.2061 36.7165 -31.0845 GPRESSAVG: 46416500 -28.0299 5.52595 27.0934 4.83668 -4.63799 36.8517 28.4951 37.7811 -30.4749 TIMING: 46416500 CPU: 74856.9, 0.0096501/step Wall: 74856.9, 0.0096501/step, 9.60587 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46416500 1866.9423 10489.1604 6913.7750 78.3057 -81315.7510 471.7947 0.0000 0.0000 24223.1000 -37272.6728 307.8303 -61495.7728 -37097.8954 308.9982 -249.1663 -246.8404 351615.3284 -21.0235 -21.0476 LDB: ============= START OF LOAD BALANCING ============== 74862.9 LDB: ============== END OF LOAD BALANCING =============== 74862.9 LDB: =============== DONE WITH MIGRATION ================ 74862.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74863.3 LDB: Largest compute 2619 load 0.042701 is 12.9% of average load 0.330493 LDB: Average compute 0.012481 is 3.8% of average load 0.330493 LDB: TIME 74863.3 LOAD: AVG 0.330493 MAX 0.352446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74863.3 LOAD: AVG 0.330493 MAX 0.352446 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74863.3 LOAD: AVG 0.330493 MAX 0.349535 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74863.3 LDB: =============== DONE WITH MIGRATION ================ 74863.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46417000 -65.1134 64.1001 -232.696 64.1001 -200.092 65.7969 -232.696 65.7969 -217.923 GPRESSURE: 46417000 -36.2782 111.155 -389.134 -137.2 -278.355 -4.76192 -142.469 229.276 -165.278 PRESSAVG: 46417000 23.1885 -3.67936 -30.5931 -3.67936 -42.5484 31.6311 -30.5931 31.6311 -17.1396 GPRESSAVG: 46417000 24.9536 -3.07192 -30.7827 -1.43556 -42.8307 32.101 -31.2863 33.6914 -18.4677 TIMING: 46417000 CPU: 74861.7, 0.00971475/step Wall: 74861.7, 0.00971475/step, 9.66888 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46417000 1896.2141 10412.2007 6935.4997 83.5276 -81390.9698 498.2389 0.0000 0.0000 24449.8605 -37115.4284 310.7120 -61565.2888 -36934.9922 309.3940 -161.0428 -159.9703 351600.7375 -12.1665 -12.1149 PRESSURE: 46417500 179.917 -25.8532 369.872 -25.8532 596.719 161.674 369.872 161.674 -8.25471 GPRESSURE: 46417500 285.546 -81.6865 305.693 57.3291 557.601 105.36 379.38 115.348 -29.8735 PRESSAVG: 46417500 -47.7765 17.1125 -67.5752 17.1125 68.1644 -8.02374 -67.5752 -8.02374 -11.694 GPRESSAVG: 46417500 -46.9406 17.3533 -68.3987 17.9424 68.5346 -7.28795 -66.6888 -9.9379 -12.0151 TIMING: 46417500 CPU: 74866.5, 0.00963686/step Wall: 74866.5, 0.00963686/step, 9.59001 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46417500 1875.3563 10376.6702 6946.2647 92.5818 -81494.6404 675.2909 0.0000 0.0000 24479.6056 -37048.8709 311.0900 -61528.4765 -36870.8669 310.1248 256.1274 271.0910 349615.4704 2.8980 3.1930 PRESSURE: 46418000 -114.957 -87.9601 214.543 -87.9601 -213.231 -278.505 214.543 -278.505 208.044 GPRESSURE: 46418000 -94.8562 -153.672 346.074 -80.9351 -251.07 -45.2555 176.612 -117.226 249.585 PRESSAVG: 46418000 22.3915 -0.796982 -40.2264 -0.796982 30.0215 12.3106 -40.2264 12.3106 26.4261 GPRESSAVG: 46418000 23.3713 -1.69823 -41.4879 -1.08942 29.4558 11.0805 -38.6886 11.4054 25.4135 TIMING: 46418000 CPU: 74871.4, 0.00969802/step Wall: 74871.4, 0.00969802/step, 9.64953 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46418000 1869.3768 10385.2767 6834.5234 88.3940 -81194.7157 366.6118 0.0000 0.0000 24277.4332 -37373.0997 308.5208 -61650.5329 -37191.1367 310.9049 -40.0481 -32.1136 350641.4789 26.2797 26.0802 PRESSURE: 46418500 -127.889 147.108 -39.5927 147.108 -212.46 269.647 -39.5927 269.647 -244.165 GPRESSURE: 46418500 5.55684 20.9119 7.87064 214.38 -351.072 336.174 -28.2472 220.059 -240.479 PRESSAVG: 46418500 -7.22582 15.3714 -2.05106 15.3714 45.2787 41.8092 -2.05106 41.8092 -29.6024 GPRESSAVG: 46418500 -7.47159 14.331 -0.685955 15.6257 44.4271 42.6947 -1.49783 40.3336 -30.4123 TIMING: 46418500 CPU: 74876.2, 0.00963686/step Wall: 74876.2, 0.00963686/step, 9.58734 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46418500 1926.0924 10378.4851 6914.4500 98.5873 -81673.9704 617.7457 0.0000 0.0000 24352.8702 -37385.7398 309.4794 -61738.6100 -37209.1320 309.0222 -194.8380 -195.3313 348264.6210 2.8168 2.1811 LDB: ============= START OF LOAD BALANCING ============== 74878.4 LDB: ============== END OF LOAD BALANCING =============== 74878.4 LDB: =============== DONE WITH MIGRATION ================ 74878.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74878.8 LDB: Largest compute 91 load 0.047398 is 14.4% of average load 0.330039 LDB: Average compute 0.012499 is 3.8% of average load 0.330039 LDB: TIME 74878.8 LOAD: AVG 0.330039 MAX 0.355018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74878.8 LOAD: AVG 0.330039 MAX 0.355018 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74878.8 LOAD: AVG 0.330039 MAX 0.349375 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74878.8 LDB: =============== DONE WITH MIGRATION ================ 74878.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46419000 93.8972 -95.4772 253.365 -95.4772 -326.339 278.902 253.365 278.902 -204.372 GPRESSURE: 46419000 305.993 -72.1116 265.846 -136.135 -377.963 238.727 321.937 152.857 -262.325 PRESSAVG: 46419000 -40.6382 16.4125 -31.6047 16.4125 25.2456 70.5244 -31.6047 70.5244 26.9789 GPRESSAVG: 46419000 -40.6907 15.3841 -32.7633 16.6523 26.4837 69.873 -30.8452 69.9847 27.5268 TIMING: 46419000 CPU: 74881.1, 0.00974532/step Wall: 74881.1, 0.00974532/step, 9.69389 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46419000 1907.8410 10399.2187 6944.1628 84.2012 -81409.0896 440.8713 0.0000 0.0000 24478.7052 -37154.0894 311.0786 -61632.7946 -36981.4522 309.6669 -145.6048 -111.4319 349771.8409 3.8621 4.4399 PRESSURE: 46419500 -55.4174 30.6746 62.5082 30.6746 149.448 24.4682 62.5082 24.4682 202.907 GPRESSURE: 46419500 -34.2834 68.4279 -58.7267 -2.36246 294.089 -97.3619 64.1655 82.1391 147.547 PRESSAVG: 46419500 -14.9897 20.1344 -12.295 20.1344 35.5822 -29.6646 -12.295 -29.6646 7.78974 GPRESSAVG: 46419500 -14.5386 19.3754 -10.8577 20.2835 37.5713 -28.3036 -12.5544 -28.7388 7.41579 TIMING: 46419500 CPU: 74885.9, 0.0097189/step Wall: 74885.9, 0.0097189/step, 9.66625 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46419500 1913.5884 10341.1491 6910.9271 105.2899 -81405.8460 581.6786 0.0000 0.0000 24403.1962 -37150.0166 310.1190 -61553.2128 -36980.2377 309.8714 98.9794 135.7839 349423.1082 9.4607 10.1495 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 911.535 -309.582 31.1309 -309.582 -75.285 -279.004 31.1309 -279.004 460.834 GPRESSURE: 46420000 903.788 -153.038 62.9578 -170.939 -7.06416 -139.978 -133.336 -270.249 410.596 PRESSAVG: 46420000 -23.6854 -27.76 -68.7768 -27.76 -9.23075 -44.9473 -68.7768 -44.9473 31.7662 GPRESSAVG: 46420000 -22.887 -27.6041 -70.2696 -27.7462 -9.84108 -42.3214 -68.585 -43.4654 33.0238 TIMING: 46420000 CPU: 74890.8, 0.00970449/step Wall: 74890.8, 0.00970449/step, 9.65058 hours remaining, 3951.738281 MB of memory 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 1905.3214 10557.3470 6907.9862 88.5481 -81549.6365 712.6153 0.0000 0.0000 24483.4103 -36894.4084 311.1384 -61377.8186 -36709.1531 310.1723 432.3616 435.7736 351367.1509 -0.3833 0.0986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46420000 LDB: ============= START OF LOAD BALANCING ============== 74894.1 LDB: ============== END OF LOAD BALANCING =============== 74894.1 LDB: =============== DONE WITH MIGRATION ================ 74894.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74894.5 LDB: Largest compute 132 load 0.042542 is 13.0% of average load 0.328387 LDB: Average compute 0.012400 is 3.8% of average load 0.328387 LDB: TIME 74894.5 LOAD: AVG 0.328387 MAX 0.349689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74894.5 LOAD: AVG 0.328387 MAX 0.349689 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74894.5 LOAD: AVG 0.328387 MAX 0.347869 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74894.5 LDB: =============== DONE WITH MIGRATION ================ 74894.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46420500 272.623 150.478 -136.93 150.478 -14.0268 317.884 -136.93 317.884 -51.7207 GPRESSURE: 46420500 264.549 153.866 -122.419 120.371 -157.598 351.988 84.1668 377.797 125.875 PRESSAVG: 46420500 -15.0666 2.93189 -5.19797 2.93189 -20.9595 23.2738 -5.19797 23.2738 2.00028 GPRESSAVG: 46420500 -14.9729 1.43895 -4.95179 2.62668 -21.7167 21.5974 -4.04469 23.5419 3.55278 TIMING: 46420500 CPU: 74895.8, 0.0100035/step Wall: 74895.8, 0.0100035/step, 9.94656 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46420500 1910.4243 10470.6091 6890.1922 98.7673 -81592.7166 785.6817 0.0000 0.0000 24540.3733 -36896.6688 311.8623 -61437.0421 -36714.7795 311.7013 68.9585 77.6087 350995.2422 -11.3419 -11.0456 PRESSURE: 46421000 -173.651 324.157 -386.022 324.157 342.512 -631.381 -386.022 -631.381 -120.174 GPRESSURE: 46421000 -27.1408 444.038 -469.874 314.008 367.586 -580.033 -323.248 -462.393 -197.893 PRESSAVG: 46421000 -16.4959 -11.2835 4.23423 -11.2835 -24.5748 6.03263 4.23423 6.03263 0.149409 GPRESSAVG: 46421000 -15.7092 -10.2109 3.52403 -10.6108 -22.6227 7.86069 4.30929 6.04682 -1.23006 TIMING: 46421000 CPU: 74900.6, 0.00964246/step Wall: 74900.6, 0.00964246/step, 9.58621 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46421000 1887.1930 10436.0910 6873.6636 100.2061 -81662.4978 757.6971 0.0000 0.0000 24483.9966 -37123.6503 311.1458 -61607.6469 -36944.3844 310.8105 16.2292 47.5175 350905.7044 -13.6404 -13.1873 PRESSURE: 46421500 -80.3262 -336.357 72.0995 -336.357 165.228 -43.1973 72.0995 -43.1973 -286.383 GPRESSURE: 46421500 -35.1058 -269.977 19.7135 -215.158 196.844 -285.213 123.637 -20.2413 -226.309 PRESSAVG: 46421500 10.6253 16.4361 1.75181 16.4361 -10.7466 -13.7771 1.75181 -13.7771 -9.28581 GPRESSAVG: 46421500 11.6002 17.3677 3.1359 16.7957 -13.4411 -14.8099 -1.0574 -16.6352 -8.08649 TIMING: 46421500 CPU: 74905.4, 0.0096559/step Wall: 74905.4, 0.0096559/step, 9.59823 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46421500 1896.6651 10421.1404 6880.9925 92.3454 -81424.9362 547.1778 0.0000 0.0000 24475.3017 -37111.3132 311.0353 -61586.6149 -36926.9223 309.9117 -67.1604 -21.5235 350212.6755 -3.1357 -3.3091 LDB: ============= START OF LOAD BALANCING ============== 74909.5 LDB: ============== END OF LOAD BALANCING =============== 74909.5 LDB: =============== DONE WITH MIGRATION ================ 74909.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74909.9 LDB: Largest compute 107 load 0.043854 is 13.3% of average load 0.329080 LDB: Average compute 0.012451 is 3.8% of average load 0.329080 LDB: TIME 74909.9 LOAD: AVG 0.32908 MAX 0.351835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74909.9 LOAD: AVG 0.32908 MAX 0.351835 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74909.9 LOAD: AVG 0.32908 MAX 0.347365 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74909.9 LDB: =============== DONE WITH MIGRATION ================ 74909.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46422000 6.69517 -28.8816 166.106 -28.8816 164.399 12.8 166.106 12.8 372.364 GPRESSURE: 46422000 -41.7361 15.3783 169.887 -110.407 278.065 123.838 -86.6373 53.5052 337.795 PRESSAVG: 46422000 29.1939 15.4905 6.87445 15.4905 -9.34964 20.1861 6.87445 20.1861 16.6006 GPRESSAVG: 46422000 30.4927 13.1167 5.95578 15.6962 -9.59595 21.9307 8.66034 21.317 16.2035 TIMING: 46422000 CPU: 74910.3, 0.00965469/step Wall: 74910.3, 0.00965469/step, 9.59569 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46422000 1897.9014 10430.6344 6949.4275 92.0596 -81567.4365 546.6845 0.0000 0.0000 24447.0852 -37203.6439 310.6767 -61650.7291 -37017.5753 310.2396 181.1529 191.3747 349914.4081 12.1483 12.3667 PRESSURE: 46422500 -600.252 332.808 201.455 332.808 259.43 -177.577 201.455 -177.577 330.779 GPRESSURE: 46422500 -338.002 263.011 263.532 -29.6889 107.962 -119.918 313.219 -164.436 303.926 PRESSAVG: 46422500 -24.6401 -12.0123 61.5662 -12.0123 28.1523 -2.17093 61.5662 -2.17093 40.2331 GPRESSAVG: 46422500 -24.5797 -9.49116 61.9974 -11.2376 27.5132 -0.574289 59.5187 -2.14461 40.8233 TIMING: 46422500 CPU: 74915.1, 0.00977142/step Wall: 74915.1, 0.00977142/step, 9.71035 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46422500 1909.8766 10540.0923 6883.6167 97.1764 -81609.3219 741.0557 0.0000 0.0000 24391.7873 -37045.7169 309.9740 -61437.5041 -36871.6073 309.6095 -3.3475 24.6289 349950.5840 14.5817 14.5856 PRESSURE: 46423000 577.411 268.215 -201.834 268.215 -73.9413 6.54056 -201.834 6.54056 366.169 GPRESSURE: 46423000 473.499 279.261 -144.445 147.682 -15.3964 191.988 152.634 -58.9395 500.231 PRESSAVG: 46423000 21.9202 27.9361 72.622 27.9361 -54.1549 15.6908 72.622 15.6908 -22.0914 GPRESSAVG: 46423000 22.6257 27.6831 72.1751 28.599 -53.6734 16.2011 76.0294 15.2351 -21.8159 TIMING: 46423000 CPU: 74920, 0.00976798/step Wall: 74920, 0.00976798/step, 9.70558 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46423000 1900.7643 10597.2447 6963.9794 89.5104 -81435.1749 595.2496 0.0000 0.0000 24372.2847 -36916.1418 309.7262 -61288.4265 -36739.7199 311.1922 289.8796 319.4445 350758.4272 -18.1087 -17.6212 LDB: ============= START OF LOAD BALANCING ============== 74925.2 LDB: ============== END OF LOAD BALANCING =============== 74925.2 LDB: =============== DONE WITH MIGRATION ================ 74925.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74925.6 LDB: Largest compute 606 load 0.043391 is 13.1% of average load 0.330001 LDB: Average compute 0.012443 is 3.8% of average load 0.330001 LDB: TIME 74925.6 LOAD: AVG 0.330001 MAX 0.352968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74925.6 LOAD: AVG 0.330001 MAX 0.352968 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74925.6 LOAD: AVG 0.330001 MAX 0.349392 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74925.6 LDB: =============== DONE WITH MIGRATION ================ 74925.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46423500 290.066 -156.219 293.395 -156.219 -129.321 223.21 293.395 223.21 -116.861 GPRESSURE: 46423500 281.559 43.7937 251.338 -68.6986 -146.712 238.704 131.738 214.177 -54.7837 PRESSAVG: 46423500 28.6085 58.9425 63.8489 58.9425 -44.7226 19.9405 63.8489 19.9405 4.99199 GPRESSAVG: 46423500 27.9174 60.2827 63.2786 57.4437 -44.3055 20.2501 63.263 20.2624 4.43162 TIMING: 46423500 CPU: 74924.9, 0.00983908/step Wall: 74924.9, 0.00983908/step, 9.77485 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46423500 1895.7719 10424.4447 6876.0473 90.3191 -81311.2438 566.5331 0.0000 0.0000 24219.2544 -37238.8733 307.7814 -61458.1278 -37075.0551 310.5004 14.6281 26.6877 351406.6440 -3.7074 -3.9855 PRESSURE: 46424000 -459.163 74.592 -129.414 74.592 -261.036 -13.3063 -129.414 -13.3063 -541.996 GPRESSURE: 46424000 -466.083 -30.1144 130.465 -116.085 -312.784 -112.877 -146.695 -8.56854 -335.978 PRESSAVG: 46424000 8.51611 -47.0837 7.86714 -47.0837 -17.8967 0.380683 7.86714 0.380683 23.3033 GPRESSAVG: 46424000 7.60652 -48.708 7.91096 -48.3741 -21.0232 -0.337917 8.41692 -3.28134 23.3373 TIMING: 46424000 CPU: 74929.8, 0.00965615/step Wall: 74929.8, 0.00965616/step, 9.59178 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46424000 1861.9488 10380.3860 6895.3474 103.8817 -81676.6277 549.9387 0.0000 0.0000 24240.2985 -37644.8267 308.0489 -61885.1251 -37451.2942 307.8019 -420.7315 -371.6149 350212.0637 4.6409 3.3069 PRESSURE: 46424500 190.255 36.5941 -16.5515 36.5941 284.043 345.57 -16.5515 345.57 346.533 GPRESSURE: 46424500 210.718 30.499 -13.7002 156.659 323.652 323.322 -58.6372 205.081 389.939 PRESSAVG: 46424500 22.261 -6.18902 32.2789 -6.18902 -50.8029 -22.5056 32.2789 -22.5056 18.8545 GPRESSAVG: 46424500 23.9601 -6.46957 33.2363 -5.21766 -51.851 -22.7567 34.5847 -22.2755 17.5927 TIMING: 46424500 CPU: 74934.6, 0.0096899/step Wall: 74934.6, 0.0096899/step, 9.62396 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46424500 1921.6086 10416.4114 6952.5490 86.6663 -81396.1751 576.1253 0.0000 0.0000 24192.9944 -37249.8202 307.4477 -61442.8146 -37068.5012 308.7294 273.6102 308.1032 349640.1000 -3.2291 -3.4327 LDB: ============= START OF LOAD BALANCING ============== 74940.7 LDB: ============== END OF LOAD BALANCING =============== 74940.7 LDB: =============== DONE WITH MIGRATION ================ 74940.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74941.1 LDB: Largest compute 107 load 0.041419 is 12.6% of average load 0.329304 LDB: Average compute 0.012441 is 3.8% of average load 0.329304 LDB: TIME 74941.1 LOAD: AVG 0.329304 MAX 0.35454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74941.1 LOAD: AVG 0.329304 MAX 0.35454 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74941.1 LOAD: AVG 0.329304 MAX 0.348845 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74941.1 LDB: =============== DONE WITH MIGRATION ================ 74941.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46425000 WRITING COORDINATES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46425000 208.357 89.5211 266.643 89.5211 -366.259 91.27 266.643 91.27 506.031 GPRESSURE: 46425000 179.69 65.2939 350.447 76.5049 -286.008 91.6864 134.544 54.4708 545.336 PRESSAVG: 46425000 44.4342 47.7867 27.7101 47.7867 -56.2734 3.61602 27.7101 3.61602 -9.2421 GPRESSAVG: 46425000 44.3115 50.0736 28.1937 48.7946 -54.587 2.17431 28.2522 5.29096 -10.0807 TIMING: 46425000 CPU: 74939.5, 0.00977379/step Wall: 74939.5, 0.00977379/step, 9.70591 hours remaining, 3951.738281 MB of memory 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 1872.7355 10537.0306 6873.5155 92.1316 -81529.4887 699.9490 0.0000 0.0000 24535.9052 -36918.2214 311.8055 -61454.1266 -36754.7513 309.9693 116.0428 146.3393 350035.7321 -7.0271 -6.7854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46425000 PRESSURE: 46425500 87.1335 174.739 -140.19 174.739 -237.431 -160.213 -140.19 -160.213 -27.5889 GPRESSURE: 46425500 -4.04371 308.165 -98.0435 61.1647 -157.435 -109.037 -199.167 -216.549 -21.2141 PRESSAVG: 46425500 39.1926 11.0264 -28.5695 11.0264 7.64984 26.8628 -28.5695 26.8628 -16.5076 GPRESSAVG: 46425500 42.121 10.2353 -29.366 10.7421 8.10446 27.5479 -30.1083 24.2772 -16.3672 TIMING: 46425500 CPU: 74944.4, 0.00980125/step Wall: 74944.4, 0.00980125/step, 9.73183 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46425500 1939.3374 10428.8531 6905.4299 87.6024 -81340.0673 498.6171 0.0000 0.0000 24471.1014 -37009.1259 310.9819 -61480.2273 -36820.2952 311.0731 -59.2954 -60.8974 348725.0825 10.1116 11.2861 PRESSURE: 46426000 84.0786 -434.781 -103.051 -434.781 -374.542 -301.217 -103.051 -301.217 -263.236 GPRESSURE: 46426000 80.2716 -237.437 -70.1008 -285.262 -422.565 -312.833 -194.526 -106.985 -146.805 PRESSAVG: 46426000 -21.6047 40.9276 -0.615131 40.9276 19.9747 -27.4813 -0.615131 -27.4813 -15.2882 GPRESSAVG: 46426000 -22.1043 39.8396 1.22306 42.6672 18.6747 -28.2159 -2.24469 -27.6965 -15.7367 TIMING: 46426000 CPU: 74949.3, 0.00974852/step Wall: 74949.3, 0.00974852/step, 9.67811 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46426000 1904.6319 10347.2507 6870.2991 87.3376 -81521.3072 620.2983 0.0000 0.0000 24643.8542 -37047.6355 313.1773 -61691.4897 -36871.1149 309.9276 -184.5664 -163.0327 350192.7940 -5.6394 -6.3888 PRESSURE: 46426500 225.349 -57.4717 -117.876 -57.4717 37.4997 -299.389 -117.876 -299.389 233.461 GPRESSURE: 46426500 150.568 -16.3069 -4.56364 -296.306 131.586 -242.531 -90.3734 -298.785 227.065 PRESSAVG: 46426500 50.9945 -17.9236 -30.1375 -17.9236 46.2344 15.6432 -30.1375 15.6432 34.5876 GPRESSAVG: 46426500 52.4542 -16.8852 -30.6766 -17.6741 44.8452 15.9147 -30.5503 16.161 34.2453 TIMING: 46426500 CPU: 74954.2, 0.00975457/step Wall: 74954.2, 0.00975457/step, 9.68276 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46426500 1887.1270 10427.2476 6910.0912 92.4820 -81567.0347 695.7118 0.0000 0.0000 24467.1893 -37087.1856 310.9322 -61554.3750 -36907.3417 309.9090 165.4365 169.7398 350040.5091 43.9388 43.8482 LDB: ============= START OF LOAD BALANCING ============== 74956.3 LDB: ============== END OF LOAD BALANCING =============== 74956.3 LDB: =============== DONE WITH MIGRATION ================ 74956.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74956.7 LDB: Largest compute 107 load 0.043068 is 13.0% of average load 0.331061 LDB: Average compute 0.012460 is 3.8% of average load 0.331061 LDB: TIME 74956.8 LOAD: AVG 0.331061 MAX 0.360873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74956.8 LOAD: AVG 0.331061 MAX 0.360873 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74956.8 LOAD: AVG 0.331061 MAX 0.350533 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74956.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74956.8 PRESSURE: 46427000 -249.433 133.513 -92.3453 133.513 -305.979 -84.2229 -92.3453 -84.2229 -240.517 GPRESSURE: 46427000 -268.25 205.011 -46.8199 6.96122 -278.49 -112.39 24.7909 -145.612 -210.58 PRESSAVG: 46427000 17.5459 -33.1798 49.7325 -33.1798 17.8897 11.2681 49.7325 11.2681 -25.8317 GPRESSAVG: 46427000 16.9762 -32.1923 50.582 -32.7806 19.592 10.8201 49.4116 12.4042 -25.7886 TIMING: 46427000 CPU: 74959, 0.00972911/step Wall: 74959, 0.00972911/step, 9.65614 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46427000 1914.0418 10387.7030 6921.1481 83.7418 -81234.0420 415.4932 0.0000 0.0000 24491.3153 -37020.5987 311.2388 -61511.9140 -36838.7027 310.3498 -265.3096 -252.4402 350076.0660 3.2013 3.5932 PRESSURE: 46427500 97.6653 -213.247 -378.211 -213.247 55.6529 221.315 -378.211 221.315 82.5243 GPRESSURE: 46427500 248.67 -363.61 -257.316 -189.343 -14.0542 129.765 -325.393 246.626 38.7764 PRESSAVG: 46427500 -7.36394 12.2092 -6.95619 12.2092 36.2855 36.5429 -6.95619 36.5429 -3.96095 GPRESSAVG: 46427500 -7.11871 12.1798 -5.08146 12.8384 35.0618 37.3469 -7.75183 36.3128 -5.18659 TIMING: 46427500 CPU: 74963.9, 0.00972502/step Wall: 74963.9, 0.00972502/step, 9.65073 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46427500 1880.6084 10309.2530 6902.2335 86.6955 -81647.4857 822.0972 0.0000 0.0000 24387.8105 -37258.7876 309.9235 -61646.5981 -37076.6572 309.6811 78.6142 91.1306 350626.8820 8.3202 7.5855 PRESSURE: 46428000 -463.926 -129.34 -103.541 -129.34 -910.785 14.6512 -103.541 14.6512 -244.79 GPRESSURE: 46428000 -434.857 -287.982 -2.28781 -46.1132 -756.672 164.988 -246.492 -51.9384 -364.211 PRESSAVG: 46428000 32.6761 34.1158 37.3271 34.1158 -11.0463 30.6764 37.3271 30.6764 3.78374 GPRESSAVG: 46428000 31.2407 33.0292 36.9187 34.7024 -8.46966 29.456 37.2279 31.3776 2.7286 TIMING: 46428000 CPU: 74968.8, 0.00974766/step Wall: 74968.8, 0.00974766/step, 9.67184 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46428000 1937.8518 10382.3108 6929.9857 87.4024 -81289.2150 518.5173 0.0000 0.0000 24175.0132 -37258.1339 307.2192 -61433.1470 -37087.0325 309.7081 -539.8339 -518.5797 351788.9093 8.4712 8.4999 LDB: ============= START OF LOAD BALANCING ============== 74971.9 LDB: ============== END OF LOAD BALANCING =============== 74971.9 LDB: =============== DONE WITH MIGRATION ================ 74971.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74972.3 LDB: Largest compute 107 load 0.042770 is 13.0% of average load 0.328677 LDB: Average compute 0.012452 is 3.8% of average load 0.328677 LDB: TIME 74972.3 LOAD: AVG 0.328677 MAX 0.355118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74972.3 LOAD: AVG 0.328677 MAX 0.355118 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74972.3 LOAD: AVG 0.328677 MAX 0.347481 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74972.3 LDB: =============== DONE WITH MIGRATION ================ 74972.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46428500 -454.579 170.439 181.134 170.439 -184.613 178.943 181.134 178.943 -530.962 GPRESSURE: 46428500 -447.066 215.529 38.4489 67.0692 -114.725 193.875 113.408 360.281 -545.535 PRESSAVG: 46428500 7.02661 7.03092 45.9495 7.03092 -12.3313 -6.84645 45.9495 -6.84645 7.47124 GPRESSAVG: 46428500 6.58986 6.03887 42.6263 7.39587 -10.7614 -6.83176 46.4958 -6.63071 7.14999 TIMING: 46428500 CPU: 74973.6, 0.00976476/step Wall: 74973.6, 0.00976476/step, 9.68746 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46428500 1878.7932 10484.8116 6873.6963 97.8029 -81448.7371 608.0803 0.0000 0.0000 24399.7046 -37105.8482 310.0746 -61505.5528 -36931.1532 310.1869 -390.0513 -369.1089 350736.2398 0.7222 0.9928 PRESSURE: 46429000 -410.852 70.4733 -343.046 70.4733 -16.4661 79.7374 -343.046 79.7374 457.313 GPRESSURE: 46429000 -325.231 210.449 -333.665 88.3772 -6.50269 156.555 -193.728 73.7447 435.487 PRESSAVG: 46429000 94.4866 36.6579 -65.0926 36.6579 -59.9019 -28.9314 -65.0926 -28.9314 -39.4383 GPRESSAVG: 46429000 94.2235 36.4816 -64.1012 36.2132 -60.8979 -29.1638 -64.2256 -27.4768 -40.4972 TIMING: 46429000 CPU: 74978.5, 0.00974619/step Wall: 74978.5, 0.00974619/step, 9.66767 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46429000 1898.0579 10295.6366 6884.4848 92.1875 -81398.1440 555.2210 0.0000 0.0000 24354.4941 -37318.0620 309.5001 -61672.5561 -37144.0087 309.8957 9.9985 34.5845 350578.0803 -1.6179 -2.3905 PRESSURE: 46429500 -1.58023 13.378 -224.802 13.378 280.059 -179.584 -224.802 -179.584 267.514 GPRESSURE: 46429500 134.344 -11.3126 -192.751 235.564 173.361 -69.1933 -175.158 -111.827 312.971 PRESSAVG: 46429500 44.9353 54.7373 -34.3196 54.7373 1.76824 -95.4199 -34.3196 -95.4199 -3.51739 GPRESSAVG: 46429500 43.6924 57.0471 -30.4101 53.609 0.994956 -94.4875 -35.7994 -95.1211 -0.709964 TIMING: 46429500 CPU: 74983.4, 0.00983139/step Wall: 74983.4, 0.00983139/step, 9.75083 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46429500 1903.5889 10520.5273 6896.2332 91.6311 -81524.3711 553.5074 0.0000 0.0000 24410.9180 -37147.9652 310.2171 -61558.8832 -36975.2849 310.1281 181.9977 206.8920 350245.0433 14.3954 14.6591 LDB: ============= START OF LOAD BALANCING ============== 74987.6 LDB: ============== END OF LOAD BALANCING =============== 74987.6 LDB: =============== DONE WITH MIGRATION ================ 74987.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74988 LDB: Largest compute 107 load 0.043159 is 13.1% of average load 0.329514 LDB: Average compute 0.012465 is 3.8% of average load 0.329514 LDB: TIME 74988 LOAD: AVG 0.329514 MAX 0.356615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 74988 LOAD: AVG 0.329514 MAX 0.356615 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 74988 LOAD: AVG 0.329514 MAX 0.348418 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 74988 LDB: =============== DONE WITH MIGRATION ================ 74988 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 40.5612 -472.488 350.283 -472.488 -56.8939 5.75486 350.283 5.75486 274.704 GPRESSURE: 46430000 160.036 -316.474 334.719 -325.331 -17.2362 -62.5781 126.853 45.905 154.391 PRESSAVG: 46430000 18.6468 2.65947 -31.2597 2.65947 -20.793 -29.4048 -31.2597 -29.4048 15.3324 GPRESSAVG: 46430000 17.6201 1.48733 -31.498 3.89251 -20.0295 -28.7167 -29.9508 -28.5057 15.6651 TIMING: 46430000 CPU: 74988.4, 0.00985684/step Wall: 74988.4, 0.00985684/step, 9.7747 hours remaining, 3951.738281 MB of memory 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 1885.8880 10357.4101 6808.8610 102.0467 -81474.5834 635.3117 0.0000 0.0000 24257.0471 -37428.0189 308.2617 -61685.0660 -37248.0851 309.4222 86.1237 99.0636 349746.1082 4.3954 4.4186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46430000 PRESSURE: 46430500 -126.212 340.117 189.196 340.117 185.477 -127.237 189.196 -127.237 -481.521 GPRESSURE: 46430500 -79.1074 104.476 67.6899 264.43 110.821 -48.9211 296.704 -9.59302 -447.798 PRESSAVG: 46430500 -33.8555 40.6848 -41.1238 40.6848 26.6756 27.398 -41.1238 27.398 7.86921 GPRESSAVG: 46430500 -33.6946 39.3907 -40.0701 41.6958 26.8868 26.6722 -41.2099 28.0458 7.45124 TIMING: 46430500 CPU: 74993.2, 0.00973743/step Wall: 74993.2, 0.00973743/step, 9.65494 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46430500 1859.9459 10439.5265 6877.7217 85.2849 -81409.1265 625.6531 0.0000 0.0000 24307.1227 -37213.8718 308.8981 -61520.9945 -37037.4125 308.5368 -140.7519 -138.6948 352528.6149 0.2298 0.2145 PRESSURE: 46431000 487.39 -146.097 -89.3511 -146.097 25.8147 34.7328 -89.3511 34.7328 -339.632 GPRESSURE: 46431000 430.167 -188.002 -110.852 -64.0836 -42.5055 39.9619 25.7142 64.867 -228.053 PRESSAVG: 46431000 -1.60773 34.4364 18.6819 34.4364 -50.1136 -41.7805 18.6819 -41.7805 -7.93528 GPRESSAVG: 46431000 -2.57103 35.9348 17.7942 34.1908 -49.0261 -41.8208 21.1988 -42.6247 -9.28111 TIMING: 46431000 CPU: 74998.1, 0.00965162/step Wall: 74998.1, 0.00965162/step, 9.56851 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46431000 1869.0445 10512.8896 6883.4185 87.1598 -81612.0000 762.2075 0.0000 0.0000 24371.8290 -37125.4510 309.7204 -61497.2800 -36951.2908 309.0338 57.8576 53.2029 350944.1923 -19.8855 -20.2927 LDB: ============= START OF LOAD BALANCING ============== 75003.2 LDB: ============== END OF LOAD BALANCING =============== 75003.2 LDB: =============== DONE WITH MIGRATION ================ 75003.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75003.6 LDB: Largest compute 132 load 0.042137 is 12.7% of average load 0.330716 LDB: Average compute 0.012433 is 3.8% of average load 0.330716 LDB: TIME 75003.6 LOAD: AVG 0.330716 MAX 0.354252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75003.6 LOAD: AVG 0.330716 MAX 0.354252 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75003.6 LOAD: AVG 0.330716 MAX 0.350348 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75003.6 LDB: =============== DONE WITH MIGRATION ================ 75003.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46431500 443.955 25.35 -149.991 25.35 -258.887 238.19 -149.991 238.19 149.397 GPRESSURE: 46431500 367.404 -57.2276 -1.41643 17.7352 -63.4599 -39.2727 -112.532 299.711 97.9066 PRESSAVG: 46431500 -6.53106 75.774 17.7729 75.774 -31.2391 -67.8964 17.7729 -67.8964 -18.0115 GPRESSAVG: 46431500 -7.74523 76.2338 16.5305 73.3481 -30.8605 -66.6581 18.6332 -69.477 -17.1139 TIMING: 46431500 CPU: 75002.9, 0.00978372/step Wall: 75002.9, 0.00978372/step, 9.69811 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46431500 1859.6913 10425.1949 6892.8500 99.1222 -81563.8477 689.4439 0.0000 0.0000 24500.9189 -37096.6265 311.3609 -61597.5454 -36909.7937 309.8971 111.4886 133.9503 350613.9092 -18.5939 -18.5732 PRESSURE: 46432000 -484.365 -307.539 -13.9996 -307.539 -167.594 166.069 -13.9996 166.069 -454.773 GPRESSURE: 46432000 -475.273 -255.166 70.3671 -247.441 -246.878 59.0901 -209.293 -12.5754 -288.441 PRESSAVG: 46432000 -54.1378 -16.2204 14.9679 -16.2204 44.6175 1.38016 14.9679 1.38016 -4.75922 GPRESSAVG: 46432000 -54.1499 -18.8915 14.7501 -14.3265 44.2376 1.91316 13.7762 1.05551 -4.03388 TIMING: 46432000 CPU: 75007.8, 0.00962459/step Wall: 75007.8, 0.00962459/step, 9.53904 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46432000 1872.3616 10373.5257 6847.1569 79.6774 -81123.2074 495.9105 0.0000 0.0000 24498.0060 -36956.5693 311.3238 -61454.5753 -36766.2906 310.0535 -368.9109 -336.8639 352041.2306 -4.7599 -4.6487 PRESSURE: 46432500 23.9836 185.879 -7.79512 185.879 -178.541 352.629 -7.79512 352.629 -332.802 GPRESSURE: 46432500 70.6742 -17.7678 -80.1995 118.632 -169.244 352.18 -293.444 322.888 -318.601 PRESSAVG: 46432500 18.7375 1.31923 16.8472 1.31923 -52.9761 -5.1389 16.8472 -5.1389 -14.5371 GPRESSAVG: 46432500 18.818 1.17309 17.4737 1.25221 -51.4416 -6.24868 14.2677 -4.38331 -14.2062 TIMING: 46432500 CPU: 75012.6, 0.00969668/step Wall: 75012.6, 0.00969668/step, 9.60914 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46432500 1899.1498 10422.8650 6860.4204 93.2918 -81640.6220 776.9813 0.0000 0.0000 24436.7969 -37151.1167 310.5460 -61587.9136 -36971.0363 310.3929 -162.4531 -139.0569 350137.7560 -16.2586 -15.6099 LDB: ============= START OF LOAD BALANCING ============== 75018.7 LDB: ============== END OF LOAD BALANCING =============== 75018.7 LDB: =============== DONE WITH MIGRATION ================ 75018.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75019.1 LDB: Largest compute 2504 load 0.043074 is 13.0% of average load 0.330913 LDB: Average compute 0.012472 is 3.8% of average load 0.330913 LDB: TIME 75019.1 LOAD: AVG 0.330913 MAX 0.356121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75019.1 LOAD: AVG 0.330913 MAX 0.356121 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75019.1 LOAD: AVG 0.330913 MAX 0.350254 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75019.1 LDB: =============== DONE WITH MIGRATION ================ 75019.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46433000 -92.9327 262.504 97.1757 262.504 -633.795 -188.743 97.1757 -188.743 -304.671 GPRESSURE: 46433000 -41.8436 454.918 47.928 252.034 -525.085 -191.753 91.5711 -74.1324 -354.039 PRESSAVG: 46433000 -20.8058 -1.24395 0.636783 -1.24395 -40.028 10.1335 0.636783 10.1335 -15.1384 GPRESSAVG: 46433000 -21.4015 -4.12327 1.42491 0.432519 -38.964 11.3171 -0.967273 8.96974 -14.4489 TIMING: 46433000 CPU: 75017.5, 0.00974497/step Wall: 75017.5, 0.00974497/step, 9.65565 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46433000 1935.9930 10441.7137 6813.6242 99.0519 -81642.0945 660.9006 0.0000 0.0000 24279.5109 -37411.3002 308.5472 -61690.8111 -37240.8285 309.2178 -343.7994 -306.9892 350843.1169 -25.3241 -24.9381 PRESSURE: 46433500 -304.507 61.0735 -233.999 61.0735 -404.522 -21.8673 -233.999 -21.8673 -0.290131 GPRESSURE: 46433500 -231.592 121.625 -424.697 237.702 -263.11 -27.3849 -183.938 -214.424 -47.3366 PRESSAVG: 46433500 -9.01646 -7.58355 36.8732 -7.58355 -38.6623 20.8865 36.8732 20.8865 -0.966358 GPRESSAVG: 46433500 -8.67966 -7.705 35.705 -8.17766 -36.0322 21.9482 37.6456 20.5726 -1.05401 TIMING: 46433500 CPU: 75022.3, 0.00973067/step Wall: 75022.3, 0.00973067/step, 9.64012 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46433500 1905.8346 10418.7129 6804.5175 92.4161 -81408.6074 587.1250 0.0000 0.0000 24359.0051 -37240.9961 309.5574 -61600.0013 -37062.7354 308.7742 -236.4398 -180.6797 351459.4855 -16.2151 -15.2553 PRESSURE: 46434000 283.967 202.575 -347.065 202.575 515.01 16.2956 -347.065 16.2956 180.273 GPRESSURE: 46434000 294.825 233.74 -221.463 265.618 467.725 54.0327 -275.087 76.5811 264.201 PRESSAVG: 46434000 16.3892 30.9021 -10.4023 30.9021 -63.8223 -0.721854 -10.4023 -0.721854 24.2279 GPRESSAVG: 46434000 16.0667 31.6026 -10.6594 32.471 -63.3469 -1.89837 -9.94161 -2.04826 24.3419 TIMING: 46434000 CPU: 75027.2, 0.00973909/step Wall: 75027.2, 0.00973909/step, 9.64711 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46434000 1856.1667 10528.1310 6779.8104 89.6408 -81524.4415 626.8028 0.0000 0.0000 24256.2025 -37387.6873 308.2510 -61643.8898 -37198.4580 309.0870 326.4165 342.2505 350472.9284 -7.7350 -7.6461 PRESSURE: 46434500 -190.975 319.683 -272.413 319.683 68.1836 -46.89 -272.413 -46.89 -64.9612 GPRESSURE: 46434500 -207.157 330.64 -272.003 352.57 199.26 -54.2211 -271.511 -179.967 -62.3492 PRESSAVG: 46434500 73.8833 39.4534 -26.9832 39.4534 -47.4019 -6.98034 -26.9832 -6.98034 8.18551 GPRESSAVG: 46434500 74.6273 38.1658 -27.1989 38.7243 -49.113 -7.58426 -27.1228 -6.67202 9.3657 TIMING: 46434500 CPU: 75032.1, 0.0097024/step Wall: 75032.1, 0.0097024/step, 9.60942 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46434500 1857.8086 10485.8696 6862.5390 100.7806 -81577.8030 681.5056 0.0000 0.0000 24376.3972 -37212.9026 309.7784 -61589.2998 -37044.2572 309.5475 -62.5842 -23.4156 351003.6421 11.5556 11.6266 LDB: ============= START OF LOAD BALANCING ============== 75034.3 LDB: ============== END OF LOAD BALANCING =============== 75034.3 LDB: =============== DONE WITH MIGRATION ================ 75034.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75034.6 LDB: Largest compute 2612 load 0.041822 is 12.7% of average load 0.330057 LDB: Average compute 0.012457 is 3.8% of average load 0.330057 LDB: TIME 75034.7 LOAD: AVG 0.330057 MAX 0.355843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75034.7 LOAD: AVG 0.330057 MAX 0.355843 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75034.7 LOAD: AVG 0.330057 MAX 0.349432 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75034.7 LDB: =============== DONE WITH MIGRATION ================ 75034.7 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 -100.868 199.529 418.786 199.529 -454.514 -336.619 418.786 -336.619 203.791 GPRESSURE: 46435000 -37.1189 106.446 314.405 1.55817 -296.748 -349.22 277.12 -81.8608 64.1234 PRESSAVG: 46435000 -11.0261 10.1395 16.8156 10.1395 -5.79242 -0.37684 16.8156 -0.37684 -28.0442 GPRESSAVG: 46435000 -11.053 12.7407 16.7036 9.02575 -5.18708 -1.55875 16.1683 1.45774 -27.0613 TIMING: 46435000 CPU: 75036.9, 0.00976705/step Wall: 75036.9, 0.00976705/step, 9.67209 hours remaining, 3951.738281 MB of memory 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 1889.1606 10339.8494 6887.0713 92.1848 -81438.7020 639.9696 0.0000 0.0000 24121.5882 -37468.8780 306.5403 -61590.4662 -37287.8299 308.8531 -117.1969 -89.9145 350568.1828 -14.9542 -14.4338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46435000 PRESSURE: 46435500 -187.545 111.209 -56.4741 111.209 105.626 55.095 -56.4741 55.095 -246.576 GPRESSURE: 46435500 -85.1685 29.5084 9.47996 190.356 190.934 94.4877 -280.742 234.909 -303.582 PRESSAVG: 46435500 -4.81253 72.8861 -4.2141 72.8861 43.0877 -31.3301 -4.2141 -31.3301 12.0365 GPRESSAVG: 46435500 -4.77618 70.5742 -4.83725 75.8787 43.7971 -32.0553 -3.90021 -30.509 10.822 TIMING: 46435500 CPU: 75041.8, 0.00972869/step Wall: 75041.8, 0.00972869/step, 9.63275 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46435500 1894.6157 10427.0557 6875.2606 85.4942 -81602.7597 620.2309 0.0000 0.0000 24394.6829 -37305.4197 310.0108 -61700.1026 -37133.4462 308.9779 -109.4983 -65.9389 349770.1485 16.7706 16.6143 PRESSURE: 46436000 330.629 -250.039 98.5142 -250.039 145.039 -123.4 98.5142 -123.4 -253.934 GPRESSURE: 46436000 171.547 -238.87 95.9175 -81.6383 282.12 -51.5093 -22.2729 -110.35 -161.657 PRESSAVG: 46436000 32.9545 21.3452 10.3457 21.3452 -61.0737 -28.4158 10.3457 -28.4158 -16.566 GPRESSAVG: 46436000 31.5538 20.2597 10.8779 19.5801 -59.3927 -28.638 11.3762 -30.6783 -15.2189 TIMING: 46436000 CPU: 75046.7, 0.00977461/step Wall: 75046.7, 0.00977461/step, 9.67687 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46436000 1939.7736 10336.8172 6855.9530 87.8506 -81610.8985 755.7741 0.0000 0.0000 24428.3301 -37206.3999 310.4384 -61634.7299 -37033.8669 308.8078 73.9112 97.3367 350255.1492 -14.8951 -14.3526 LDB: ============= START OF LOAD BALANCING ============== 75049.9 LDB: ============== END OF LOAD BALANCING =============== 75049.9 LDB: =============== DONE WITH MIGRATION ================ 75049.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75050.3 LDB: Largest compute 98 load 0.042492 is 12.8% of average load 0.331091 LDB: Average compute 0.012480 is 3.8% of average load 0.331091 LDB: TIME 75050.3 LOAD: AVG 0.331091 MAX 0.351499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75050.3 LOAD: AVG 0.331091 MAX 0.351499 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75050.3 LOAD: AVG 0.331091 MAX 0.35025 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75050.3 LDB: =============== DONE WITH MIGRATION ================ 75050.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46436500 -468.011 -364.26 385.093 -364.26 -126.239 530.939 385.093 530.939 -129.791 GPRESSURE: 46436500 -333.645 -483.559 501.542 -205.051 -17.1713 332.819 459.701 515.434 -257.211 PRESSAVG: 46436500 39.8267 -7.75939 15.676 -7.75939 -5.29238 -1.41181 15.676 -1.41181 4.67675 GPRESSAVG: 46436500 41.0297 -7.31014 13.8024 -9.98938 -5.63329 0.471005 15.817 -0.290769 1.82921 TIMING: 46436500 CPU: 75051.6, 0.00976783/step Wall: 75051.6, 0.00976783/step, 9.6688 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46436500 1944.4629 10543.1488 6903.0368 81.7388 -81566.0329 741.6112 0.0000 0.0000 24444.9423 -36907.0921 310.6495 -61352.0344 -36737.3014 310.6394 -241.3467 -202.6759 350928.6587 13.0704 12.4085 PRESSURE: 46437000 -229.429 -209.33 -4.67521 -209.33 295.505 239.147 -4.67521 239.147 -398.453 GPRESSURE: 46437000 -90.2553 -66.5119 13.5833 -125.806 213.064 140.52 213.726 237.453 -468.201 PRESSAVG: 46437000 22.3065 -30.9794 12.4437 -30.9794 -12.5115 -46.4542 12.4437 -46.4542 15.46 GPRESSAVG: 46437000 22.3442 -30.1403 12.9085 -32.0176 -12.5798 -47.041 11.151 -45.9949 16.106 TIMING: 46437000 CPU: 75056.4, 0.00971304/step Wall: 75056.4, 0.00971305/step, 9.61322 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46437000 1892.7669 10299.7651 6890.0447 94.4347 -81295.8197 718.8164 0.0000 0.0000 24414.9104 -36985.0815 310.2679 -61399.9919 -36800.5981 310.3242 -110.7923 -115.1306 351912.7292 8.4184 8.6234 PRESSURE: 46437500 355.126 151.653 319.407 151.653 296.913 -446.976 319.407 -446.976 168.397 GPRESSURE: 46437500 352.602 158.479 347.366 311.525 500.083 -366.892 471.802 -572.631 50.3125 PRESSAVG: 46437500 20.4952 36.3808 -19.3843 36.3808 -21.0876 -5.30513 -19.3843 -5.30513 -5.05758 GPRESSAVG: 46437500 19.2054 37.6015 -20.3796 38.0264 -19.8052 -5.30936 -20.1499 -5.34345 -4.77112 TIMING: 46437500 CPU: 75061.3, 0.00972828/step Wall: 75061.3, 0.00972828/step, 9.62694 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46437500 1902.9040 10470.7104 6842.1722 93.4653 -81285.1997 691.0217 0.0000 0.0000 24521.7327 -36763.1934 311.6254 -61284.9262 -36590.3472 310.6915 273.4787 300.9993 351488.7712 -1.8833 -1.7903 LDB: ============= START OF LOAD BALANCING ============== 75065.4 LDB: ============== END OF LOAD BALANCING =============== 75065.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75065.4 LDB: ============= START OF LOAD BALANCING ============== 75065.8 LDB: Largest compute 2522 load 0.043092 is 13.0% of average load 0.330218 LDB: Average compute 0.012438 is 3.8% of average load 0.330218 LDB: TIME 75065.8 LOAD: AVG 0.330218 MAX 0.356418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75065.8 LOAD: AVG 0.330218 MAX 0.356418 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75065.8 LOAD: AVG 0.330218 MAX 0.349643 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75065.8 LDB: =============== DONE WITH MIGRATION ================ 75065.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46438000 430.862 -2.90274 -205.042 -2.90274 -288.887 225.33 -205.042 225.33 149.002 GPRESSURE: 46438000 355.621 26.8812 -37.8884 46.3929 -193.261 180.287 -221.377 210.129 171.075 PRESSAVG: 46438000 41.4028 2.02253 19.0642 2.02253 -32.3357 -12.3705 19.0642 -12.3705 -10.391 GPRESSAVG: 46438000 40.4395 1.35833 20.1558 -0.260822 -31.5565 -13.7385 18.2548 -9.31088 -11.3751 TIMING: 46438000 CPU: 75066.2, 0.00974979/step Wall: 75066.2, 0.00974979/step, 9.64687 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46438000 1903.1629 10476.8382 6907.9468 81.8490 -80988.2085 386.2774 0.0000 0.0000 24432.6855 -36799.4487 310.4937 -61232.1342 -36624.8235 311.4509 96.9922 111.1452 351606.4819 -0.4413 -0.8307 PRESSURE: 46438500 291.423 18.583 122.065 18.583 -65.6012 142.836 122.065 142.836 449.865 GPRESSURE: 46438500 293.917 -86.3362 81.1531 29.9172 70.3629 92.6062 116.004 222.533 295.017 PRESSAVG: 46438500 -28.7141 -12.7962 -53.0166 -12.7962 28.7583 79.4276 -53.0166 79.4276 -18.9222 GPRESSAVG: 46438500 -28.3591 -13.851 -53.1835 -12.1435 27.8956 79.4865 -53.4721 77.9916 -20.0637 TIMING: 46438500 CPU: 75071.1, 0.00975927/step Wall: 75071.1, 0.00975927/step, 9.6549 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46438500 1893.4926 10397.0510 6903.2704 91.8206 -81660.1505 702.3706 0.0000 0.0000 24499.9359 -37172.2094 311.3484 -61672.1453 -37000.5457 310.8030 225.2292 219.7654 350889.0763 -6.2927 -6.8424 PRESSURE: 46439000 -58.0971 -177.09 -174.728 -177.09 -448.99 183.605 -174.728 183.605 4.99816 GPRESSURE: 46439000 -86.6962 -112.822 -14.5128 -201.844 -312.496 238.451 -252.392 194.42 -57.6907 PRESSAVG: 46439000 8.68096 25.5484 -6.23378 25.5484 -55.0112 66.0894 -6.23378 66.0894 -16.799 GPRESSAVG: 46439000 8.69464 25.7865 -6.04462 24.7828 -55.6025 64.14 -4.85897 67.0984 -17.6813 TIMING: 46439000 CPU: 75075.9, 0.0096539/step Wall: 75075.9, 0.0096539/step, 9.54931 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46439000 1901.1410 10446.7472 6876.5226 73.3788 -81305.9564 527.6248 0.0000 0.0000 24424.1718 -37056.3702 310.3856 -61480.5420 -36872.6918 310.4250 -167.3629 -152.2945 351264.0021 -21.0431 -21.5297 LDB: ============= START OF LOAD BALANCING ============== 75081 LDB: ============== END OF LOAD BALANCING =============== 75081 LDB: =============== DONE WITH MIGRATION ================ 75081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75081.4 LDB: Largest compute 2527 load 0.046514 is 14.1% of average load 0.330045 LDB: Average compute 0.012443 is 3.8% of average load 0.330045 LDB: TIME 75081.4 LOAD: AVG 0.330045 MAX 0.35412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75081.4 LOAD: AVG 0.330045 MAX 0.35412 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75081.4 LOAD: AVG 0.330045 MAX 0.349086 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75081.4 LDB: =============== DONE WITH MIGRATION ================ 75081.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46439500 315.57 86.8316 447.432 86.8316 -25.5457 153.602 447.432 153.602 -268.89 GPRESSURE: 46439500 145.203 -80.119 418.966 79.9009 75.2567 91.5424 269.717 247.186 -238.615 PRESSAVG: 46439500 21.8784 4.95306 -1.30829 4.95306 -31.2558 12.1056 -1.30829 12.1056 -13.3461 GPRESSAVG: 46439500 22.7004 4.76108 -0.5399 4.39326 -31.852 11.9257 -2.57903 12.9767 -13.0156 TIMING: 46439500 CPU: 75080.7, 0.00970799/step Wall: 75080.7, 0.00970799/step, 9.60147 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46439500 1933.6847 10346.0260 6877.1211 94.2815 -81267.5215 407.5864 0.0000 0.0000 24424.0698 -37184.7520 310.3843 -61608.8218 -37010.6530 309.4046 7.0449 -6.0518 350285.9318 -7.5745 -7.3891 PRESSURE: 46440000 241.994 -49.7525 -17.8813 -49.7525 -41.4183 137.344 -17.8813 137.344 81.7593 GPRESSURE: 46440000 350.56 -178.158 80.8226 9.68372 -18.6092 99.3793 -134.846 36.412 45.72 PRESSAVG: 46440000 36.2044 -9.88577 2.48124 -9.88577 -62.1645 -8.21345 2.48124 -8.21345 39.7906 GPRESSAVG: 46440000 37.0094 -9.47712 0.894166 -9.35709 -61.3609 -7.68213 2.06113 -9.51989 40.4333 TIMING: 46440000 CPU: 75085.6, 0.00967167/step Wall: 75085.6, 0.00967167/step, 9.56421 hours remaining, 3951.738281 MB of memory 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 1898.7565 10360.2695 6928.4400 92.1648 -81442.7950 701.4138 0.0000 0.0000 24338.5204 -37123.2301 309.2971 -61461.7504 -36940.2282 309.9774 94.1118 125.8903 350610.0747 4.6102 5.3606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46440000 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: 46440500 -599.466 112.783 -274.243 112.783 -393.994 -55.8643 -274.243 -55.8643 116.789 GPRESSURE: 46440500 -678.404 243.875 -228.851 103.336 -312.835 -54.7212 -265.978 -46.1335 105.804 PRESSAVG: 46440500 80.2575 17.4201 -9.44215 17.4201 -53.2846 -5.93107 -9.44215 -5.93107 -5.42529 GPRESSAVG: 46440500 78.1872 17.4242 -7.15162 18.7435 -50.8809 -5.06267 -9.9701 -5.03486 -4.90046 TIMING: 46440500 CPU: 75090.4, 0.0097265/step Wall: 75090.4, 0.0097265/step, 9.61707 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46440500 1935.5005 10511.2276 6890.5142 92.8030 -80979.5709 421.2896 0.0000 0.0000 24098.2317 -37030.0043 306.2435 -61128.2360 -36858.5838 310.3376 -292.2238 -295.1450 350437.7616 7.1825 7.4686 LDB: ============= START OF LOAD BALANCING ============== 75096.5 LDB: ============== END OF LOAD BALANCING =============== 75096.5 LDB: =============== DONE WITH MIGRATION ================ 75096.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75096.9 LDB: Largest compute 2612 load 0.044522 is 13.5% of average load 0.329093 LDB: Average compute 0.012466 is 3.8% of average load 0.329093 LDB: TIME 75096.9 LOAD: AVG 0.329093 MAX 0.359913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75096.9 LOAD: AVG 0.329093 MAX 0.359913 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75096.9 LOAD: AVG 0.329093 MAX 0.347881 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75096.9 LDB: =============== DONE WITH MIGRATION ================ 75096.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46441000 599.268 180.69 62.7905 180.69 -7.71083 -452.724 62.7905 -452.724 614.103 GPRESSURE: 46441000 544.732 -21.3076 78.454 85.6511 129.81 -431.138 91.4158 -401.537 518.055 PRESSAVG: 46441000 26.4995 -17.6666 50.8703 -17.6666 -33.3332 8.90937 50.8703 8.90937 -10.7034 GPRESSAVG: 46441000 26.1996 -14.6253 50.0404 -18.4876 -33.2013 6.79651 51.1486 8.7483 -10.3461 TIMING: 46441000 CPU: 75095.3, 0.00966564/step Wall: 75095.3, 0.00966564/step, 9.55556 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46441000 1880.9333 10343.3684 6952.2421 94.3124 -81624.4484 749.3786 0.0000 0.0000 24293.4305 -37310.7831 308.7241 -61604.2136 -37134.6369 310.4727 401.8867 397.5324 349854.7830 -5.8457 -5.7826 PRESSURE: 46441500 -246.113 65.6266 55.5563 65.6266 -31.9726 -110.744 55.5563 -110.744 514.333 GPRESSURE: 46441500 -265.065 80.1064 -14.5151 -75.8954 -33.2618 -183.954 -37.569 -152.442 573.863 PRESSAVG: 46441500 28.6635 -10.7629 38.1939 -10.7629 -45.1851 24.125 38.1939 24.125 2.66575 GPRESSAVG: 46441500 28.8001 -9.66974 40.2239 -12.6898 -46.1094 22.7488 37.4183 24.2268 0.808278 TIMING: 46441500 CPU: 75100.1, 0.00972942/step Wall: 75100.1, 0.00972942/step, 9.61726 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46441500 1839.4797 10515.9231 6951.7953 88.3338 -81571.7071 571.4819 0.0000 0.0000 24593.0070 -37011.6864 312.5311 -61604.6934 -36833.4386 309.5855 78.7489 91.8452 349977.5600 -4.6186 -5.5003 PRESSURE: 46442000 -67.5025 198.363 93.5263 198.363 256.537 53.495 93.5263 53.495 -4.29463 GPRESSURE: 46442000 -4.45317 247.736 99.2124 56.3358 279.728 -17.21 -130.534 27.8181 -43.7425 PRESSAVG: 46442000 58.3526 32.0459 57.8805 32.0459 -18.6514 11.8315 57.8805 11.8315 6.62766 GPRESSAVG: 46442000 58.8206 30.6448 58.4065 31.6759 -17.9236 13.4712 58.8587 10.1085 4.35477 TIMING: 46442000 CPU: 75105, 0.00979631/step Wall: 75105, 0.00979631/step, 9.68202 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46442000 1908.8357 10501.7856 6945.7210 87.8862 -81242.5841 465.8680 0.0000 0.0000 24415.1967 -36917.2908 310.2715 -61332.4875 -36741.0811 310.1090 61.5799 77.1774 349304.2258 15.4430 15.0839 PRESSURE: 46442500 -854.532 -90.3986 -100.618 -90.3986 -406.941 -349.298 -100.618 -349.298 -362.588 GPRESSURE: 46442500 -645.489 -245.819 -173.186 -185.107 -555.339 -272.208 -318.681 -545.128 -370.558 PRESSAVG: 46442500 16.8172 -4.62809 5.6397 -4.62809 -19.0551 -43.0609 5.6397 -43.0609 -20.6947 GPRESSAVG: 46442500 17.1016 -4.7032 5.12595 -2.84567 -19.8441 -44.9216 5.70167 -41.6345 -16.5242 TIMING: 46442500 CPU: 75109.9, 0.00970832/step Wall: 75109.9, 0.00970832/step, 9.5937 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46442500 1928.9539 10563.6461 6864.3918 88.3346 -81202.2359 506.9796 0.0000 0.0000 24425.3173 -36824.6127 310.4001 -61249.9299 -36656.0692 311.3705 -541.3536 -523.7949 350912.4270 -7.6442 -6.4222 LDB: ============= START OF LOAD BALANCING ============== 75112.1 LDB: ============== END OF LOAD BALANCING =============== 75112.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75112.1 LDB: ============= START OF LOAD BALANCING ============== 75112.5 LDB: Largest compute 2528 load 0.043057 is 13.0% of average load 0.330765 LDB: Average compute 0.012476 is 3.8% of average load 0.330765 LDB: TIME 75112.5 LOAD: AVG 0.330765 MAX 0.353904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75112.5 LOAD: AVG 0.330765 MAX 0.353904 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75112.5 LOAD: AVG 0.330765 MAX 0.349282 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75112.5 LDB: =============== DONE WITH MIGRATION ================ 75112.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46443000 30.3438 -385.563 -326.134 -385.563 -237.787 -185.115 -326.134 -185.115 292.674 GPRESSURE: 46443000 78.3425 -302.248 -161.888 -219.511 -194.301 -165.006 -436.574 -0.378922 254.572 PRESSAVG: 46443000 -3.53327 14.7844 -25.8048 14.7844 32.5083 -36.4063 -25.8048 -36.4063 -9.19555 GPRESSAVG: 46443000 -4.06761 14.8922 -25.7639 15.7152 30.785 -35.7048 -27.3082 -35.9503 -7.61884 TIMING: 46443000 CPU: 75114.8, 0.00980969/step Wall: 75114.8, 0.00980969/step, 9.69252 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46443000 1912.6492 10556.6998 6841.0292 82.0429 -81385.4704 613.5547 0.0000 0.0000 24196.0817 -37183.4130 307.4870 -61379.4947 -37027.8730 310.4066 28.4103 46.2045 350597.6480 6.5932 6.3662 PRESSURE: 46443500 -135.854 -97.3764 395.588 -97.3764 8.11625 -213.617 395.588 -213.617 -201.557 GPRESSURE: 46443500 -104.66 102.039 479.679 -172.29 -46.1917 -76.1819 416.05 -289.412 -108.798 PRESSAVG: 46443500 -19.8323 11.082 47.5643 11.082 13.9958 -19.6074 47.5643 -19.6074 -40.7125 GPRESSAVG: 46443500 -19.9411 12.3797 47.8567 12.1845 13.4917 -20.3186 47.2624 -21.4846 -41.229 TIMING: 46443500 CPU: 75119.6, 0.00969842/step Wall: 75119.6, 0.00969842/step, 9.58123 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46443500 1919.0878 10341.1762 6886.4419 96.5472 -81378.4981 550.4336 0.0000 0.0000 24316.5794 -37268.2320 309.0183 -61584.8114 -37098.0834 309.7464 -109.7651 -86.5498 348928.5454 -15.5163 -15.8928 PRESSURE: 46444000 451.095 -68.2831 -30.9316 -68.2831 -307.824 -114.346 -30.9316 -114.346 52.317 GPRESSURE: 46444000 260.879 -11.9033 44.0876 -87.7311 -111.077 -97.1122 -17.9765 -80.272 101.273 PRESSAVG: 46444000 -7.53756 0.870523 -13.3312 0.870523 58.0672 -34.9749 -13.3312 -34.9749 -14.6619 GPRESSAVG: 46444000 -7.51188 2.11466 -13.0347 -0.606921 56.847 -33.1328 -12.6922 -33.4259 -13.5704 TIMING: 46444000 CPU: 75124.5, 0.00969063/step Wall: 75124.5, 0.00969063/step, 9.57219 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46444000 1894.3758 10372.8654 6885.8615 99.4687 -81255.8793 507.2561 0.0000 0.0000 24254.2279 -37241.8239 308.2259 -61496.0519 -37070.2516 309.3768 65.1960 83.6915 350552.9688 11.9559 11.9216 LDB: ============= START OF LOAD BALANCING ============== 75127.6 LDB: ============== END OF LOAD BALANCING =============== 75127.6 LDB: =============== DONE WITH MIGRATION ================ 75127.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75128 LDB: Largest compute 2612 load 0.044557 is 13.5% of average load 0.330842 LDB: Average compute 0.012470 is 3.8% of average load 0.330842 LDB: TIME 75128 LOAD: AVG 0.330842 MAX 0.35431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75128 LOAD: AVG 0.330842 MAX 0.35431 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75128 LOAD: AVG 0.330842 MAX 0.349716 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75128 LDB: =============== DONE WITH MIGRATION ================ 75128 Info: useSync: 1 useProxySync: 0 PRESSURE: 46444500 -705.02 215.478 -124.33 215.478 -44.9627 321.775 -124.33 321.775 -223.671 GPRESSURE: 46444500 -695.933 300.634 -110.089 72.1179 -33.4772 290.466 -162.258 171.068 -219.327 PRESSAVG: 46444500 -103.682 19.2713 -25.5488 19.2713 36.7834 -65.8099 -25.5488 -65.8099 17.0019 GPRESSAVG: 46444500 -102.935 18.3772 -27.7068 18.6928 35.7082 -66.9072 -26.5951 -65.4059 16.8288 TIMING: 46444500 CPU: 75129.3, 0.0096923/step Wall: 75129.3, 0.0096923/step, 9.5725 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46444500 1902.1676 10479.8128 6892.0365 79.6737 -81427.9645 601.9306 0.0000 0.0000 24307.4080 -37164.9354 308.9017 -61472.3434 -36989.1783 309.3762 -324.5512 -316.2459 350887.8668 -16.6323 -16.7993 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 343.534 -90.5266 453.43 -90.5266 272.873 -87.3573 453.43 -87.3573 321.132 GPRESSURE: 46445000 260.913 -260.933 432.18 -5.27038 243.532 19.1429 237.539 -175.042 485.089 PRESSAVG: 46445000 -46.7671 13.512 -17.0689 13.512 93.4785 -27.2357 -17.0689 -27.2357 -3.64215 GPRESSAVG: 46445000 -47.116 13.8484 -17.8644 14.6075 93.2149 -27.7291 -14.9989 -28.9078 -4.91319 TIMING: 46445000 CPU: 75134.2, 0.00969749/step Wall: 75134.2, 0.00969748/step, 9.57627 hours remaining, 3951.738281 MB of memory 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 1860.1551 10452.7302 6911.8918 92.3578 -81528.6765 623.2028 0.0000 0.0000 24394.3646 -37193.9743 310.0068 -61588.3389 -37028.2314 310.0292 312.5130 329.8445 348476.6740 14.3564 13.7286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46445000 PRESSURE: 46445500 84.8185 220.348 49.7453 220.348 186.997 -84.9603 49.7453 -84.9603 83.0841 GPRESSURE: 46445500 -22.8673 281.764 1.30597 340.928 235.913 -200.223 95.971 -141.338 185.821 PRESSAVG: 46445500 -124.728 -11.9123 -39.6187 -11.9123 75.7588 -18.7549 -39.6187 -18.7549 0.293302 GPRESSAVG: 46445500 -125.781 -14.248 -39.6335 -10.9917 76.4467 -17.75 -40.5922 -20.1766 1.54237 TIMING: 46445500 CPU: 75139, 0.00972749/step Wall: 75139, 0.00972749/step, 9.60455 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46445500 1903.1298 10625.5583 6924.2921 92.2435 -81537.1816 678.5944 0.0000 0.0000 24174.6603 -37138.7033 307.2147 -61313.3635 -36962.0746 309.7470 118.2999 132.9556 350312.6864 -16.2252 -15.9305 LDB: ============= START OF LOAD BALANCING ============== 75143.2 LDB: ============== END OF LOAD BALANCING =============== 75143.2 LDB: =============== DONE WITH MIGRATION ================ 75143.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75143.6 LDB: Largest compute 2632 load 0.044537 is 13.6% of average load 0.327763 LDB: Average compute 0.012429 is 3.8% of average load 0.327763 LDB: TIME 75143.6 LOAD: AVG 0.327763 MAX 0.363352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75143.6 LOAD: AVG 0.327763 MAX 0.363352 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75143.6 LOAD: AVG 0.327763 MAX 0.346704 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75143.6 LDB: =============== DONE WITH MIGRATION ================ 75143.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46446000 967.503 -525.588 -132.447 -525.588 -61.1215 -551.863 -132.447 -551.863 140.206 GPRESSURE: 46446000 866.796 -508.327 -210.253 -225.556 21.1225 -558.617 -182.201 -381.146 200.254 PRESSAVG: 46446000 -56.5342 -41.5499 -43.6398 -41.5499 27.5428 -5.5077 -43.6398 -5.5077 22.6019 GPRESSAVG: 46446000 -56.9718 -39.8393 -42.6209 -42.3938 29.1104 -5.37277 -44.8538 -5.96942 23.1454 TIMING: 46446000 CPU: 75143.9, 0.00972768/step Wall: 75143.9, 0.00972768/step, 9.60339 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46446000 1889.7046 10465.5217 6852.4409 90.1075 -81819.9617 977.8056 0.0000 0.0000 24259.4818 -37284.8995 308.2927 -61544.3813 -37102.6038 309.0210 348.8623 362.7241 350152.4627 -2.1298 -1.5720 PRESSURE: 46446500 -312.797 -322.362 66.4957 -322.362 40.6442 -167.193 66.4957 -167.193 -634.047 GPRESSURE: 46446500 -338.277 -233.359 83.671 -419.918 -14.9414 -57.6085 214.414 -181.825 -432.516 PRESSAVG: 46446500 17.2565 10.3186 30.1915 10.3186 7.70704 0.953554 30.1915 0.953554 7.36717 GPRESSAVG: 46446500 16.7743 12.0733 28.7882 9.98388 8.78717 0.936282 31.3817 -0.150593 7.63045 TIMING: 46446500 CPU: 75148.8, 0.00973869/step Wall: 75148.8, 0.00973869/step, 9.6129 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46446500 1899.9035 10440.9252 6859.3974 77.8391 -81365.8381 561.1652 0.0000 0.0000 24450.6705 -37075.9370 310.7223 -61526.6075 -36908.3735 309.5101 -302.0668 -261.9113 349967.7843 10.7769 11.0640 PRESSURE: 46447000 -48.2579 -123.964 96.5881 -123.964 224.539 -285.83 96.5881 -285.83 -411.345 GPRESSURE: 46447000 -27.6044 -219.689 153.725 -115.954 301.963 -320.612 77.2152 -90.6853 -438.833 PRESSAVG: 46447000 -125.215 10.8373 -34.7101 10.8373 53.6289 -35.7481 -34.7101 -35.7481 33.1365 GPRESSAVG: 46447000 -123.102 11.6497 -34.0253 12.0848 52.9759 -35.6827 -34.0432 -36.4303 33.1849 TIMING: 46447000 CPU: 75153.6, 0.00969822/step Wall: 75153.6, 0.00969822/step, 9.5716 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46447000 1909.2375 10373.1923 6926.7594 90.1675 -81434.6387 739.4923 0.0000 0.0000 24435.4234 -36960.3663 310.5285 -61395.7897 -36776.5335 309.9121 -78.3547 -54.8249 351162.1542 -12.8164 -12.3138 LDB: ============= START OF LOAD BALANCING ============== 75158.7 LDB: ============== END OF LOAD BALANCING =============== 75158.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75158.7 LDB: ============= START OF LOAD BALANCING ============== 75159.1 LDB: Largest compute 98 load 0.043625 is 13.2% of average load 0.330822 LDB: Average compute 0.012517 is 3.8% of average load 0.330822 LDB: TIME 75159.1 LOAD: AVG 0.330822 MAX 0.357491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75159.1 LOAD: AVG 0.330822 MAX 0.357491 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75159.1 LOAD: AVG 0.330822 MAX 0.350041 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75159.1 LDB: =============== DONE WITH MIGRATION ================ 75159.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46447500 -250.088 251.587 -132.494 251.587 -515.17 495.04 -132.494 495.04 -416.328 GPRESSURE: 46447500 -141.121 260.625 -129.738 135.547 -517.88 483.382 -61.6998 522.198 -522.814 PRESSAVG: 46447500 -12.6631 -5.04926 -55.1111 -5.04926 -2.3514 -34.6027 -55.1111 -34.6027 18.9143 GPRESSAVG: 46447500 -11.5955 -3.58629 -55.4521 -3.67901 -2.35472 -35.311 -54.6079 -34.7356 18.9324 TIMING: 46447500 CPU: 75158.5, 0.00968475/step Wall: 75158.5, 0.00968475/step, 9.55697 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46447500 1947.2434 10456.1980 6936.1473 84.5618 -81014.6576 385.5967 0.0000 0.0000 24231.0947 -36973.8157 307.9319 -61204.9105 -36798.5726 309.9693 -393.8621 -393.9380 351271.3066 1.2999 1.6607 PRESSURE: 46448000 -249.299 39.6719 -149.025 39.6719 -171.031 -255.04 -149.025 -255.04 512.284 GPRESSURE: 46448000 -177.976 90.5769 -201.393 13.4097 -53.4185 -439.368 -7.74642 -371.111 341.961 PRESSAVG: 46448000 10.0685 29.5453 -10.6273 29.5453 57.689 -40.0985 -10.6273 -40.0985 35.8179 GPRESSAVG: 46448000 10.7403 29.5969 -9.68486 30.7877 56.6291 -40.0536 -12.789 -38.9258 35.7101 TIMING: 46448000 CPU: 75163.4, 0.00980772/step Wall: 75163.4, 0.00980772/step, 9.67695 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46448000 1899.5748 10545.7985 6893.7724 79.9025 -81397.6279 648.5653 0.0000 0.0000 24391.4396 -36938.5748 309.9696 -61330.0143 -36762.6890 310.8963 30.6514 36.8555 350717.7822 34.5251 34.3598 PRESSURE: 46448500 81.3719 -170.512 -58.6523 -170.512 554.867 -230.703 -58.6523 -230.703 -398.341 GPRESSURE: 46448500 124.29 -210.941 -51.0142 -241.352 473.219 -178.078 -39.7341 -284.438 -389.991 PRESSAVG: 46448500 -23.4936 62.5088 21.9167 62.5088 13.353 13.1264 21.9167 13.1264 -13.6607 GPRESSAVG: 46448500 -24.2258 61.5823 22.3669 63.7669 12.8478 12.5717 25.5771 11.9828 -13.8942 TIMING: 46448500 CPU: 75168.2, 0.00973893/step Wall: 75168.2, 0.00973892/step, 9.60772 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46448500 1954.4205 10452.5629 6850.3531 113.5557 -81637.7058 737.6177 0.0000 0.0000 24260.5409 -37268.6549 308.3061 -61529.1958 -37092.6470 310.0783 79.2993 69.1726 349397.3914 -7.9338 -8.4241 LDB: ============= START OF LOAD BALANCING ============== 75174.3 LDB: ============== END OF LOAD BALANCING =============== 75174.3 LDB: =============== DONE WITH MIGRATION ================ 75174.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75174.7 LDB: Largest compute 2612 load 0.043415 is 13.1% of average load 0.330305 LDB: Average compute 0.012487 is 3.8% of average load 0.330305 LDB: TIME 75174.7 LOAD: AVG 0.330305 MAX 0.358665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75174.7 LOAD: AVG 0.330305 MAX 0.358665 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75174.7 LOAD: AVG 0.330305 MAX 0.349883 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75174.7 LDB: =============== DONE WITH MIGRATION ================ 75174.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46449000 -276.247 58.924 -227.529 58.924 -514.425 243.171 -227.529 243.171 -420.996 GPRESSURE: 46449000 -254.957 161.125 -259.102 -113.858 -576.494 422.589 -219.102 276.424 -343.544 PRESSAVG: 46449000 -30.4136 9.6595 14.6682 9.6595 6.99689 21.7913 14.6682 21.7913 9.88723 GPRESSAVG: 46449000 -29.9409 9.84891 14.2118 10.1075 6.01695 20.9201 13.1916 25.467 10.4944 TIMING: 46449000 CPU: 75173.1, 0.00975053/step Wall: 75173.1, 0.00975053/step, 9.61782 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46449000 1875.7614 10497.4299 6888.5793 106.9192 -81218.0947 339.3029 0.0000 0.0000 24378.6212 -37131.4808 309.8067 -61510.1020 -36954.7834 309.9822 -403.8891 -391.6649 350932.5348 -4.5098 -4.4765 PRESSURE: 46449500 224.672 368.021 -99.2517 368.021 -495.932 -77.203 -99.2517 -77.203 218.101 GPRESSURE: 46449500 242.801 270.772 9.13575 295.145 -398.941 -156.37 -119.54 -75.753 81.5019 PRESSAVG: 46449500 12.8061 -36.4175 24.4727 -36.4175 -12.6436 -7.50091 24.4727 -7.50091 1.24177 GPRESSAVG: 46449500 13.0525 -35.4254 24.5304 -34.6343 -11.6032 -7.26442 26.2711 -7.65598 1.01546 TIMING: 46449500 CPU: 75178, 0.0096986/step Wall: 75178, 0.0096986/step, 9.56525 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46449500 1911.1160 10365.4573 6935.2427 91.7844 -81369.7218 642.2072 0.0000 0.0000 24340.1482 -37083.7661 309.3178 -61423.9143 -36910.7507 309.9026 -17.7195 -24.8793 350120.3768 0.4681 0.8216 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 719.369 83.0034 -2.21368 83.0034 -84.9087 -453.896 -2.21368 -453.896 258.098 GPRESSURE: 46450000 638.927 128.185 -226.162 46.1534 99.8324 -408.07 -91.5783 -415.69 201.592 PRESSAVG: 46450000 21.2418 -14.3053 -20.7838 -14.3053 0.113177 -13.6271 -20.7838 -13.6271 -0.171189 GPRESSAVG: 46450000 21.5863 -15.0804 -18.8876 -14.0146 -0.364494 -11.772 -23.5107 -10.7779 -0.52374 TIMING: 46450000 CPU: 75183, 0.00996532/step Wall: 75183, 0.00996532/step, 9.82692 hours remaining, 3951.738281 MB of memory 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 1888.7891 10359.5338 6980.2448 91.6677 -81248.8474 540.5417 0.0000 0.0000 24514.4954 -36873.5750 311.5334 -61388.0704 -36693.3438 310.6985 297.5193 313.4503 348966.2809 7.0613 6.8994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46450000 PRESSURE: 46450500 360.622 12.2043 -401.73 12.2043 79.05 100.789 -401.73 100.789 -594.546 GPRESSURE: 46450500 411.58 68.7931 -418.159 -65.4002 42.147 98.719 -344.65 6.1305 -571.956 PRESSAVG: 46450500 5.67458 7.01676 -35.4759 7.01676 -19.6433 -18.7723 -35.4759 -18.7723 -0.658344 GPRESSAVG: 46450500 6.40768 7.92516 -35.9809 7.23249 -18.1299 -17.9092 -34.1686 -22.3057 -0.0923884 TIMING: 46450500 CPU: 75187.8, 0.0096135/step Wall: 75187.8, 0.0096135/step, 9.47864 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46450500 1928.4276 10517.0354 6975.1590 83.2182 -81433.4716 616.0279 0.0000 0.0000 24599.5752 -36714.0282 312.6146 -61313.6034 -36536.9430 311.1461 -51.6248 -39.4098 349494.9661 -4.8757 -3.9382 LDB: ============= START OF LOAD BALANCING ============== 75189.9 LDB: ============== END OF LOAD BALANCING =============== 75189.9 LDB: =============== DONE WITH MIGRATION ================ 75189.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75190.3 LDB: Largest compute 2612 load 0.048470 is 14.7% of average load 0.330161 LDB: Average compute 0.012459 is 3.8% of average load 0.330161 LDB: TIME 75190.3 LOAD: AVG 0.330161 MAX 0.357339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75190.3 LOAD: AVG 0.330161 MAX 0.357339 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75190.3 LOAD: AVG 0.330161 MAX 0.349406 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75190.3 LDB: =============== DONE WITH MIGRATION ================ 75190.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46451000 217.034 32.3875 227.726 32.3875 -10.8896 -595.82 227.726 -595.82 -218.551 GPRESSURE: 46451000 152.079 134.365 256.732 30.7652 -44.1494 -479.777 200.694 -519.698 -88.2775 PRESSAVG: 46451000 -14.6762 17.3318 0.226641 17.3318 63.3763 -31.5033 0.226641 -31.5033 31.5736 GPRESSAVG: 46451000 -14.2027 16.1633 2.31624 17.0601 60.3719 -30.9888 -1.42946 -29.9759 33.6747 TIMING: 46451000 CPU: 75192.6, 0.00972932/step Wall: 75192.6, 0.00972932/step, 9.59149 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46451000 1917.4110 10573.6912 6873.5100 86.7093 -81726.7961 802.4095 0.0000 0.0000 24383.6307 -37089.4343 309.8704 -61473.0650 -36928.0491 310.3948 -4.1356 6.5508 350347.6805 26.7579 26.6146 PRESSURE: 46451500 3.27823 -252.086 -22.1245 -252.086 -763.804 57.0696 -22.1245 57.0696 44.4286 GPRESSURE: 46451500 2.53408 -173.977 -15.5039 -137.922 -564.599 79.1946 -213.245 147.032 -90.7742 PRESSAVG: 46451500 -36.4318 -40.5274 48.2724 -40.5274 -30.4852 -54.8436 48.2724 -54.8436 4.28985 GPRESSAVG: 46451500 -36.8332 -40.1689 47.1456 -40.8333 -30.5426 -52.8283 48.8358 -55.0518 3.47327 TIMING: 46451500 CPU: 75197.5, 0.00968818/step Wall: 75197.5, 0.00968818/step, 9.54959 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46451500 1922.6784 10377.3345 6944.5792 87.8281 -81300.6913 573.8522 0.0000 0.0000 24339.3921 -37055.0269 309.3082 -61394.4190 -36883.9631 309.9403 -238.6989 -217.6132 351118.1079 -20.8757 -21.3009 PRESSURE: 46452000 -962.042 490.855 268.11 490.855 -182.038 -40.3356 268.11 -40.3356 -207.996 GPRESSURE: 46452000 -735.027 341.912 107.396 452.978 -341.42 -71.6547 54.5581 111.773 -198.784 PRESSAVG: 46452000 73.4654 21.1893 -21.1303 21.1893 -61.3251 44.8509 -21.1303 44.8509 2.74626 GPRESSAVG: 46452000 72.2697 20.147 -20.1059 20.9793 -60.9867 44.9433 -20.4489 44.8396 1.2803 TIMING: 46452000 CPU: 75202.3, 0.00971257/step Wall: 75202.3, 0.00971257/step, 9.57228 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46452000 1945.2517 10451.9994 6912.9691 86.1238 -81238.7709 454.7255 0.0000 0.0000 24373.5722 -37014.1293 309.7425 -61387.7014 -36834.0773 310.5482 -450.6919 -425.0773 350369.5588 4.9622 4.1877 LDB: ============= START OF LOAD BALANCING ============== 75205.5 LDB: ============== END OF LOAD BALANCING =============== 75205.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75205.5 LDB: ============= START OF LOAD BALANCING ============== 75205.9 LDB: Largest compute 132 load 0.047282 is 14.4% of average load 0.329247 LDB: Average compute 0.012436 is 3.8% of average load 0.329247 LDB: TIME 75205.9 LOAD: AVG 0.329247 MAX 0.360775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75205.9 LOAD: AVG 0.329247 MAX 0.360775 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75205.9 LOAD: AVG 0.329247 MAX 0.34883 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75205.9 LDB: =============== DONE WITH MIGRATION ================ 75205.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46452500 -647.222 -363.966 91.1561 -363.966 -760.75 -24.9146 91.1561 -24.9146 714.887 GPRESSURE: 46452500 -550.591 -298.001 140.465 -203.238 -630.953 -125.025 -8.99125 -61.8072 525.724 PRESSAVG: 46452500 62.0622 -32.4379 -14.8655 -32.4379 -46.0138 42.7698 -14.8655 42.7698 -11.5039 GPRESSAVG: 46452500 62.878 -33.7091 -15.2353 -30.9445 -46.2373 42.7839 -16.518 42.4479 -11.2734 TIMING: 46452500 CPU: 75207.2, 0.009728/step Wall: 75207.2, 0.009728/step, 9.58614 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46452500 1945.8342 10456.1403 6905.3664 95.1507 -81175.3119 379.4948 0.0000 0.0000 24353.4270 -37039.8984 309.4865 -61393.3254 -36855.8114 309.8784 -231.0283 -218.6065 350398.2574 1.5148 1.7891 PRESSURE: 46453000 397.161 -106.21 199.47 -106.21 -398.4 -381.542 199.47 -381.542 -110.22 GPRESSURE: 46453000 195.651 -69.8184 334.44 24.915 -252.049 -343.846 191.57 -432.648 -19.0504 PRESSAVG: 46453000 -40.6556 9.78496 -72.1007 9.78496 55.4042 5.45532 -72.1007 5.45532 9.85915 GPRESSAVG: 46453000 -40.6199 11.1972 -72.6838 10.2515 55.001 5.98078 -70.8635 3.42733 10.9495 TIMING: 46453000 CPU: 75212, 0.00968862/step Wall: 75212, 0.00968862/step, 9.54598 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46453000 1906.6063 10471.0956 6922.3706 85.4853 -81656.9924 798.8110 0.0000 0.0000 24527.5074 -36945.1161 311.6988 -61472.6235 -36760.9460 310.9375 -37.1529 -25.1496 349920.3534 8.2026 8.4435 PRESSURE: 46453500 -19.9489 -45.9438 -246.663 -45.9438 205.097 285.088 -246.663 285.088 -420.101 GPRESSURE: 46453500 0.890528 -122.072 -196.066 34.4914 116.662 195.168 -229.725 121.354 -329.492 PRESSAVG: 46453500 -28.0305 -17.6665 -35.3091 -17.6665 3.84068 28.9422 -35.3091 28.9422 13.1371 GPRESSAVG: 46453500 -27.4375 -20.182 -33.9648 -17.0514 3.06862 26.563 -36.8384 29.2204 13.6544 TIMING: 46453500 CPU: 75216.9, 0.00968404/step Wall: 75216.9, 0.00968404/step, 9.54013 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46453500 1877.3992 10485.6768 6910.0585 93.6105 -81746.7616 628.1172 0.0000 0.0000 24417.7207 -37334.1786 310.3036 -61751.8993 -37160.6817 310.1212 -78.3176 -70.6464 349795.5000 -3.6842 -3.5715 LDB: ============= START OF LOAD BALANCING ============== 75221 LDB: ============== END OF LOAD BALANCING =============== 75221 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75221 LDB: ============= START OF LOAD BALANCING ============== 75221.4 LDB: Largest compute 2528 load 0.043288 is 13.1% of average load 0.330700 LDB: Average compute 0.012488 is 3.8% of average load 0.330700 LDB: TIME 75221.4 LOAD: AVG 0.3307 MAX 0.36559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75221.4 LOAD: AVG 0.3307 MAX 0.36559 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75221.4 LOAD: AVG 0.3307 MAX 0.349862 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75221.4 LDB: =============== DONE WITH MIGRATION ================ 75221.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46454000 65.2024 -3.08058 56.1475 -3.08058 536.44 8.01317 56.1475 8.01317 203.743 GPRESSURE: 46454000 21.8528 24.2757 173.358 56.8699 532.767 112.425 8.45126 17.048 274.746 PRESSAVG: 46454000 9.11838 -20.6224 -3.24081 -20.6224 53.7219 -28.8548 -3.24081 -28.8548 17.4502 GPRESSAVG: 46454000 8.4065 -19.2256 -2.04778 -21.2589 53.8419 -27.1723 -2.30106 -30.2809 17.0942 TIMING: 46454000 CPU: 75221.7, 0.00973943/step Wall: 75221.7, 0.00973943/step, 9.59334 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46454000 1886.3457 10435.2036 6936.7163 82.7781 -81848.5347 688.2940 0.0000 0.0000 24565.7722 -37253.4248 312.1850 -61819.1970 -37071.5923 309.2230 268.4620 276.4553 348041.2789 26.7635 26.4475 PRESSURE: 46454500 -151.86 285.438 -140.348 285.438 207.755 35.1298 -140.348 35.1298 -6.15538 GPRESSURE: 46454500 -32.3879 265.392 -101.839 355.94 106.859 161.63 -91.9305 91.8807 -5.74636 PRESSAVG: 46454500 -10.2309 24.2225 -6.05175 24.2225 2.1452 -11.9324 -6.05175 -11.9324 -14.7232 GPRESSAVG: 46454500 -9.8286 24.2251 -8.6461 22.7295 3.29773 -10.3811 -6.65666 -9.57555 -15.9282 TIMING: 46454500 CPU: 75226.6, 0.00975428/step Wall: 75226.6, 0.00975428/step, 9.60661 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46454500 1867.0266 10427.0489 6951.8177 97.9174 -81600.4696 652.0016 0.0000 0.0000 24390.5773 -37214.0801 309.9586 -61604.6574 -37039.0662 309.1615 16.5797 22.9082 349120.2014 -7.6029 -7.4864 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 338.066 268.779 428.284 268.779 15.7833 208.825 428.284 208.825 489.787 GPRESSURE: 46455000 375.286 164.305 523.73 315.727 157.918 169.92 386.043 35.4302 331.668 PRESSAVG: 46455000 12.7655 -24.9133 -20.1324 -24.9133 1.37813 -32.1598 -20.1324 -32.1598 18.829 GPRESSAVG: 46455000 11.3363 -23.9783 -18.6317 -24.2119 0.667884 -31.9867 -22.3065 -30.2022 18.4169 TIMING: 46455000 CPU: 75231.5, 0.00981062/step Wall: 75231.5, 0.00981062/step, 9.66074 hours remaining, 3951.738281 MB of memory 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 1875.8855 10361.8023 6910.5358 86.9965 -81306.0913 469.2539 0.0000 0.0000 24343.0924 -37258.5248 309.3552 -61601.6172 -37071.6691 309.6063 281.2122 288.2908 349885.3302 10.9909 10.1404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46455000 LDB: ============= START OF LOAD BALANCING ============== 75236.7 LDB: ============== END OF LOAD BALANCING =============== 75236.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75236.7 LDB: ============= START OF LOAD BALANCING ============== 75237.1 LDB: Largest compute 2528 load 0.043464 is 13.1% of average load 0.331058 LDB: Average compute 0.012492 is 3.8% of average load 0.331058 LDB: TIME 75237.1 LOAD: AVG 0.331058 MAX 0.358203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75237.1 LOAD: AVG 0.331058 MAX 0.358203 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75237.1 LOAD: AVG 0.331058 MAX 0.350766 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75237.1 LDB: =============== DONE WITH MIGRATION ================ 75237.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46455500 283.512 156.792 200.788 156.792 -52.6826 -38.2317 200.788 -38.2317 -130.322 GPRESSURE: 46455500 162.471 132.186 203.458 191.462 55.0806 -107.973 259.909 -87.0158 -36.3107 PRESSAVG: 46455500 7.69861 44.5876 50.9614 44.5876 -34.8207 -5.28867 50.9614 -5.28867 16.7514 GPRESSAVG: 46455500 6.10078 42.5287 50.1761 44.9253 -34.299 -4.89738 51.6621 -3.71604 16.9943 TIMING: 46455500 CPU: 75236.5, 0.00993872/step Wall: 75236.5, 0.00993872/step, 9.78549 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46455500 1930.0186 10420.1783 6913.6316 87.7500 -81416.3913 487.6535 0.0000 0.0000 24631.0813 -36946.0779 313.0150 -61577.1592 -36764.6378 309.8658 33.5023 60.4135 348998.8804 -3.4569 -3.7347 PRESSURE: 46456000 412.557 -76.7612 186.525 -76.7612 57.3892 -122.816 186.525 -122.816 346.079 GPRESSURE: 46456000 474.278 -48.733 104.176 -178.824 19.0651 -236.872 379.801 -127.607 427.186 PRESSAVG: 46456000 1.54589 37.0615 -43.8816 37.0615 34.547 -20.1115 -43.8816 -20.1115 7.82717 GPRESSAVG: 46456000 2.55151 36.3998 -42.8231 35.9035 35.2002 -19.0897 -43.1718 -21.8364 7.64351 TIMING: 46456000 CPU: 75241.4, 0.00971585/step Wall: 75241.4, 0.00971585/step, 9.56472 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46456000 1907.5663 10364.7671 6865.7188 100.7341 -81308.0137 613.6090 0.0000 0.0000 24393.9392 -37061.6791 310.0014 -61455.6184 -36889.9107 311.5912 272.0084 306.8429 349979.5181 14.6400 15.1317 PRESSURE: 46456500 -347.013 257.478 -206.473 257.478 -489.218 -46.5773 -206.473 -46.5773 49.2101 GPRESSURE: 46456500 -437.247 153.754 -122.566 121.694 -428.678 80.5606 -126.819 -5.82571 112.315 PRESSAVG: 46456500 -29.785 -8.1111 -76.2182 -8.1111 15.1197 -43.7704 -76.2182 -43.7704 12.7636 GPRESSAVG: 46456500 -31.1447 -7.22149 -75.9497 -9.87762 13.0131 -43.2817 -76.7812 -43.2867 13.9319 TIMING: 46456500 CPU: 75246.2, 0.0097647/step Wall: 75246.2, 0.0097647/step, 9.61145 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46456500 1905.2576 10411.9270 6847.3257 97.6840 -81258.5323 336.7680 0.0000 0.0000 24444.5563 -37215.0137 310.6446 -61659.5700 -37037.2083 310.3320 -262.3402 -251.2033 351379.4311 -0.6339 -1.3999 LDB: ============= START OF LOAD BALANCING ============== 75252.4 LDB: ============== END OF LOAD BALANCING =============== 75252.4 LDB: =============== DONE WITH MIGRATION ================ 75252.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75252.8 LDB: Largest compute 2632 load 0.042449 is 12.9% of average load 0.330100 LDB: Average compute 0.012459 is 3.8% of average load 0.330100 LDB: TIME 75252.8 LOAD: AVG 0.3301 MAX 0.359577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75252.8 LOAD: AVG 0.3301 MAX 0.359577 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75252.8 LOAD: AVG 0.3301 MAX 0.349697 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75252.8 LDB: =============== DONE WITH MIGRATION ================ 75252.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46457000 -368.875 -60.6335 265.444 -60.6335 -802.64 -129.256 265.444 -129.256 -799.054 GPRESSURE: 46457000 -333.883 -0.637352 138.484 123.183 -680.917 -39.7512 348.641 -120.44 -814.341 PRESSAVG: 46457000 -35.0776 38.6783 -30.1026 38.6783 44.0796 -37.7968 -30.1026 -37.7968 30.8312 GPRESSAVG: 46457000 -34.7311 34.9931 -29.3921 40.3898 43.2409 -39.4174 -30.5873 -37.3271 29.5647 TIMING: 46457000 CPU: 75251.2, 0.00983073/step Wall: 75251.2, 0.00983073/step, 9.67507 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46457000 1914.2869 10490.5425 6910.9397 85.4839 -81329.8518 453.4960 0.0000 0.0000 24490.4279 -36984.6750 311.2275 -61475.1029 -36805.5840 310.0344 -656.8563 -609.7138 350221.8447 13.2777 12.6915 PRESSURE: 46457500 -107.7 -174.091 -252.668 -174.091 -333.272 -116.212 -252.668 -116.212 -232.363 GPRESSURE: 46457500 -100.838 -320.274 -46.4479 -33.963 -294.819 -113.945 -210.034 -54.114 -217.24 PRESSAVG: 46457500 20.931 -27.7128 44.1745 -27.7128 30.5855 -24.7311 44.1745 -24.7311 27.944 GPRESSAVG: 46457500 20.3297 -25.4379 43.5426 -29.6645 29.8885 -25.6359 45.7393 -23.4232 28.0822 TIMING: 46457500 CPU: 75256, 0.0096689/step Wall: 75256, 0.0096689/step, 9.51447 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46457500 1973.4848 10447.6404 6911.8679 110.6190 -81653.4264 869.1398 0.0000 0.0000 24547.5459 -36793.1287 311.9534 -61340.6745 -36610.1258 311.7120 -224.4454 -204.2989 351187.0651 26.4868 26.1001 PRESSURE: 46458000 75.0296 -71.8304 -269.948 -71.8304 41.4242 -163.942 -269.948 -163.942 -193.586 GPRESSURE: 46458000 53.4842 -213.699 -290.529 79.1046 84.651 -255.54 -68.0506 -200.412 -118.703 PRESSAVG: 46458000 -4.60923 22.4936 90.8934 22.4936 39.4166 17.8608 90.8934 17.8608 22.5129 GPRESSAVG: 46458000 -3.93118 21.4751 91.8331 23.9265 39.1357 17.1056 89.4967 16.6186 21.9158 TIMING: 46458000 CPU: 75260.8, 0.00967329/step Wall: 75260.8, 0.00967329/step, 9.51744 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46458000 1876.0578 10451.2331 6935.9062 84.8151 -81459.2879 665.9655 0.0000 0.0000 24744.6785 -36700.6317 314.4586 -61445.3102 -36519.4712 311.9339 -25.7106 6.4775 350514.9133 19.1068 19.0401 PRESSURE: 46458500 8.72921 -181.437 -97.5455 -181.437 -27.3396 -608.809 -97.5455 -608.809 105.203 GPRESSURE: 46458500 32.2337 -138.912 -81.3623 -167.2 100.48 -595.512 -131.419 -517.099 100.742 PRESSAVG: 46458500 -24.9993 -25.3362 -4.5253 -25.3362 55.4384 -22.8926 -4.5253 -22.8926 -2.52243 GPRESSAVG: 46458500 -25.8616 -24.5238 -5.99154 -24.4189 56.4998 -21.4815 -2.93527 -24.6401 -2.59429 TIMING: 46458500 CPU: 75265.7, 0.00970453/step Wall: 75265.7, 0.00970453/step, 9.54683 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46458500 1917.3133 10272.0844 6913.2024 96.2122 -81270.3636 513.2302 0.0000 0.0000 24439.9053 -37118.4158 310.5855 -61558.3211 -36936.7865 311.2256 28.8643 77.8187 349429.0861 9.3056 9.3480 LDB: ============= START OF LOAD BALANCING ============== 75267.9 LDB: ============== END OF LOAD BALANCING =============== 75267.9 LDB: =============== DONE WITH MIGRATION ================ 75267.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75268.3 LDB: Largest compute 2612 load 0.044094 is 13.3% of average load 0.330572 LDB: Average compute 0.012477 is 3.8% of average load 0.330572 LDB: TIME 75268.3 LOAD: AVG 0.330572 MAX 0.359843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75268.3 LOAD: AVG 0.330572 MAX 0.359843 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75268.3 LOAD: AVG 0.330572 MAX 0.349923 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75268.3 LDB: =============== DONE WITH MIGRATION ================ 75268.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46459000 -872.547 -48.935 70.9711 -48.935 -177.73 154.079 70.9711 154.079 -17.0194 GPRESSURE: 46459000 -687.272 50.2494 44.7627 -67.282 -51.066 205.094 42.1598 112.831 -288.792 PRESSAVG: 46459000 -36.6306 0.0784795 28.384 0.0784795 60.902 8.90586 28.384 8.90586 -11.8582 GPRESSAVG: 46459000 -39.5669 0.692809 28.8683 -0.645007 59.0178 8.06136 26.6953 7.10908 -14.16 TIMING: 46459000 CPU: 75270.5, 0.00960838/step Wall: 75270.5, 0.00960838/step, 9.45091 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46459000 1864.7935 10452.8114 6858.7125 96.5216 -81201.2993 285.8143 0.0000 0.0000 24438.0884 -37204.5576 310.5624 -61642.6460 -37031.9769 309.0602 -355.7653 -342.3764 349725.8408 4.1377 1.7636 PRESSURE: 46459500 -774.031 -192.139 -33.1663 -192.139 23.4591 23.0154 -33.1663 23.0154 358.908 GPRESSURE: 46459500 -694.877 -287.392 -38.3343 -198.582 160.709 -20.9338 -92.1021 -72.5437 193.651 PRESSAVG: 46459500 -18.3735 -14.5876 -32.5652 -14.5876 31.8046 44.1639 -32.5652 44.1639 3.49135 GPRESSAVG: 46459500 -18.4685 -14.8756 -32.175 -14.2573 31.6117 44.6464 -32.6391 44.3268 2.04058 TIMING: 46459500 CPU: 75275.3, 0.00964302/step Wall: 75275.3, 0.00964302/step, 9.48364 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46459500 1886.8540 10454.4385 6900.1618 86.8244 -81419.8272 643.6778 0.0000 0.0000 24186.8845 -37260.9861 307.3701 -61447.8706 -37094.4580 309.0370 -130.5547 -113.5055 351141.6189 5.6408 5.0613 WRITING COORDINATES TO DCD FILE AT STEP 46460000 WRITING COORDINATES TO RESTART FILE AT STEP 46460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46460000 255.412 -87.9437 -351.954 -87.9437 171.913 -141.635 -351.954 -141.635 413.249 GPRESSURE: 46460000 323.406 136.162 -330.445 -133.07 303.537 -132.232 39.0464 -94.7582 310.828 PRESSAVG: 46460000 -33.0381 12.2892 35.6843 12.2892 27.8093 -22.5057 35.6843 -22.5057 19.6394 GPRESSAVG: 46460000 -34.2161 15.9002 36.1344 11.6105 26.9057 -22.4701 35.7149 -21.901 19.5732 TIMING: 46460000 CPU: 75280.2, 0.00972931/step Wall: 75280.2, 0.00972931/step, 9.56716 hours remaining, 3951.738281 MB of memory 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 1943.1751 10561.0380 6935.6228 83.5787 -81696.4902 732.1755 0.0000 0.0000 24653.3785 -36787.5215 313.2983 -61440.9000 -36616.9256 310.7609 280.1913 312.5903 349224.3331 4.8035 4.0876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46460000 LDB: ============= START OF LOAD BALANCING ============== 75283.3 LDB: ============== END OF LOAD BALANCING =============== 75283.3 LDB: =============== DONE WITH MIGRATION ================ 75283.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75283.7 LDB: Largest compute 2612 load 0.046686 is 14.2% of average load 0.329481 LDB: Average compute 0.012493 is 3.8% of average load 0.329481 LDB: TIME 75283.7 LOAD: AVG 0.329481 MAX 0.363254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75283.7 LOAD: AVG 0.329481 MAX 0.363254 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75283.7 LOAD: AVG 0.329481 MAX 0.349095 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75283.7 LDB: =============== DONE WITH MIGRATION ================ 75283.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46460500 46.2444 92.8624 -34.2686 92.8624 256.21 58.2843 -34.2686 58.2843 -249.622 GPRESSURE: 46460500 143.162 74.4121 -98.756 102.669 264.97 41.5601 74.5255 80.0748 -259.989 PRESSAVG: 46460500 22.5869 13.5122 30.3407 13.5122 -2.65565 43.635 30.3407 43.635 -10.4718 GPRESSAVG: 46460500 23.3409 11.0672 29.3015 17.1614 -2.78986 41.9532 29.946 44.4412 -9.0476 TIMING: 46460500 CPU: 75285, 0.00971307/step Wall: 75285, 0.00971307/step, 9.54983 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46460500 1888.1388 10515.3606 6874.8272 88.9297 -81404.2971 631.9534 0.0000 0.0000 24635.3799 -36769.7074 313.0696 -61405.0873 -36592.2376 311.8386 17.6110 49.3809 350199.7492 3.1532 3.8345 PRESSURE: 46461000 783.618 204.557 190.399 204.557 259.085 46.6387 190.399 46.6387 583.126 GPRESSURE: 46461000 670.757 147.988 231.208 149.301 397.649 39.8978 -0.851334 -0.698685 629.452 PRESSAVG: 46461000 7.70899 8.21681 41.8328 8.21681 64.3646 25.5696 41.8328 25.5696 18.1267 GPRESSAVG: 46461000 7.08932 9.77604 43.3129 5.18449 65.801 27.3906 42.1128 26.0501 18.4608 TIMING: 46461000 CPU: 75289.9, 0.00971447/step Wall: 75289.9, 0.00971447/step, 9.54987 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46461000 1896.3688 10271.9790 6923.7287 106.1581 -81521.2663 634.9283 0.0000 0.0000 24695.7543 -36992.3491 313.8369 -61688.1034 -36806.7580 312.2336 541.9431 565.9526 348938.1719 30.0667 30.4504 PRESSURE: 46461500 -64.8594 -27.6563 142.003 -27.6563 -295.839 -116.241 142.003 -116.241 -193.654 GPRESSURE: 46461500 8.26439 -31.7406 224.936 -92.591 -255.355 -123.217 172.825 -15.094 -251.41 PRESSAVG: 46461500 1.87861 -66.011 36.7594 -66.011 -43.5999 11.432 36.7594 11.432 29.0121 GPRESSAVG: 46461500 2.20971 -65.8532 37.7551 -67.4065 -46.2241 9.43686 38.0324 12.6271 29.7525 TIMING: 46461500 CPU: 75294.7, 0.00964297/step Wall: 75294.7, 0.00964297/step, 9.47824 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46461500 1891.0003 10585.7103 6848.1800 92.4499 -81705.5517 739.0334 0.0000 0.0000 24363.8665 -37185.3113 309.6192 -61549.1778 -37001.4394 310.6063 -184.7839 -166.1670 351075.4759 -4.2364 -4.7540 LDB: ============= START OF LOAD BALANCING ============== 75298.8 LDB: ============== END OF LOAD BALANCING =============== 75298.8 LDB: =============== DONE WITH MIGRATION ================ 75298.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75299.2 LDB: Largest compute 100 load 0.044196 is 13.3% of average load 0.331721 LDB: Average compute 0.012460 is 3.8% of average load 0.331721 LDB: TIME 75299.2 LOAD: AVG 0.331721 MAX 0.360381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75299.2 LOAD: AVG 0.331721 MAX 0.360381 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75299.2 LOAD: AVG 0.331721 MAX 0.351006 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75299.2 LDB: =============== DONE WITH MIGRATION ================ 75299.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46462000 468.068 -114.636 112.574 -114.636 -331.601 -215.708 112.574 -215.708 123.947 GPRESSURE: 46462000 372.459 -184.341 54.2015 -26.1786 -242.631 -252.402 -46.4408 -222.008 147.321 PRESSAVG: 46462000 35.181 -17.4034 54.5368 -17.4034 23.6371 22.1819 54.5368 22.1819 7.54723 GPRESSAVG: 46462000 33.8612 -15.4301 54.0106 -15.7882 26.1996 22.5209 55.6353 21.9323 6.74697 TIMING: 46462000 CPU: 75299.5, 0.00966132/step Wall: 75299.5, 0.00966132/step, 9.49493 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46462000 1894.0858 10425.5341 6866.3914 96.1066 -81544.0457 699.5202 0.0000 0.0000 24548.8993 -37013.5083 311.9706 -61562.4076 -36835.6388 310.4244 86.8046 92.3826 349835.7831 22.1218 22.2693 PRESSURE: 46462500 217.019 535.462 111.151 535.462 205.902 -145.733 111.151 -145.733 -131.093 GPRESSURE: 46462500 331.005 462.21 301.205 480.812 173.552 -156.533 18.7069 -64.7165 -115.057 PRESSAVG: 46462500 3.73495 10.7589 30.549 10.7589 -3.01404 28.5081 30.549 28.5081 -15.6633 GPRESSAVG: 46462500 2.57931 11.2087 29.5263 9.07714 -4.16186 29.5576 28.6238 29.5158 -15.7718 TIMING: 46462500 CPU: 75304.4, 0.00964/step Wall: 75304.4, 0.00964/step, 9.47264 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46462500 1886.2595 10550.2747 6842.3475 77.8358 -81647.6363 775.6759 0.0000 0.0000 24471.6821 -37043.5607 310.9893 -61515.2428 -36863.9791 310.8951 97.2756 129.8331 350608.2255 -4.9808 -5.7848 PRESSURE: 46463000 -206.131 -63.3694 -29.284 -63.3694 113.043 -320.414 -29.284 -320.414 280.689 GPRESSURE: 46463000 -187.56 50.8911 -60.905 -291.377 188.375 -371.14 -97.7409 -255.812 264.777 PRESSAVG: 46463000 -23.4263 -30.3972 10.7726 -30.3972 69.7159 17.8364 10.7726 17.8364 17.6086 GPRESSAVG: 46463000 -22.5189 -29.0145 11.0525 -30.7481 68.779 17.3542 9.37193 16.4233 16.7775 TIMING: 46463000 CPU: 75309.2, 0.00966084/step Wall: 75309.2, 0.00966084/step, 9.49177 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46463000 1855.7693 10536.1696 6876.5684 79.7175 -81529.8438 574.4488 0.0000 0.0000 24336.8936 -37270.2765 309.2764 -61607.1702 -37096.9956 310.5602 62.5336 88.5305 350285.8951 21.2994 21.0125 LDB: ============= START OF LOAD BALANCING ============== 75314.3 LDB: ============== END OF LOAD BALANCING =============== 75314.3 LDB: =============== DONE WITH MIGRATION ================ 75314.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75314.7 LDB: Largest compute 132 load 0.043442 is 13.2% of average load 0.330288 LDB: Average compute 0.012500 is 3.8% of average load 0.330288 LDB: TIME 75314.7 LOAD: AVG 0.330288 MAX 0.350772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75314.7 LOAD: AVG 0.330288 MAX 0.350772 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75314.7 LOAD: AVG 0.330288 MAX 0.349347 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75314.7 LDB: =============== DONE WITH MIGRATION ================ 75314.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46463500 -165.382 146.568 -106.901 146.568 206.369 359.489 -106.901 359.489 214.905 GPRESSURE: 46463500 -197.698 103.5 -131.992 137.614 333.031 275.799 -237.707 312.813 269.901 PRESSAVG: 46463500 -39.1411 -28.6257 -11.6434 -28.6257 42.5061 39.2432 -11.6434 39.2432 -6.69855 GPRESSAVG: 46463500 -39.693 -27.5947 -11.762 -28.5089 43.3351 41.0859 -12.7516 37.7745 -7.35272 TIMING: 46463500 CPU: 75314, 0.00973373/step Wall: 75314, 0.00973373/step, 9.56204 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46463500 1827.0005 10558.3562 6924.6399 88.4906 -81394.6407 663.9396 0.0000 0.0000 24178.3229 -37153.8911 307.2613 -61332.2140 -36982.4038 309.5183 85.2974 135.0780 350034.4354 -1.1112 -1.2369 PRESSURE: 46464000 10.3534 -34.6322 -182.581 -34.6322 -398.626 404.001 -182.581 404.001 374.608 GPRESSURE: 46464000 -29.0308 20.4745 -96.1495 -123.578 -427.83 456.185 -205.441 198.931 458.041 PRESSAVG: 46464000 -38.7159 17.415 -8.93101 17.415 79.5907 -22.7974 -8.93101 -22.7974 -6.15504 GPRESSAVG: 46464000 -39.5296 14.1854 -8.68524 20.4143 80.0418 -23.1392 -8.34654 -22.8847 -4.69675 TIMING: 46464000 CPU: 75318.9, 0.00965283/step Wall: 75318.9, 0.00965283/step, 9.48122 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46464000 1841.8201 10480.8210 6868.1651 83.8325 -81470.0154 658.8770 0.0000 0.0000 24428.5897 -37107.9100 310.4417 -61536.4997 -36938.0206 309.3956 -4.5549 0.3935 351144.9242 11.5733 11.9385 PRESSURE: 46464500 -105.527 -150.435 -77.0393 -150.435 340.734 326.801 -77.0393 326.801 -53.9009 GPRESSURE: 46464500 -69.0266 -80.8256 49.8187 -58.7908 296.595 390.835 -225.828 114.88 -27.9613 PRESSAVG: 46464500 -71.2842 -10.758 51.4124 -10.758 35.8658 50.636 51.4124 50.636 -19.6402 GPRESSAVG: 46464500 -72.6744 -11.9184 51.4195 -11.0574 36.2891 51.8658 52.1118 51.1618 -19.3092 TIMING: 46464500 CPU: 75323.7, 0.00964329/step Wall: 75323.7, 0.00964329/step, 9.47051 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46464500 1913.2546 10343.6772 6858.4859 87.9141 -81204.4922 533.6589 0.0000 0.0000 24304.5352 -37162.9663 308.8652 -61467.5015 -36991.3545 309.9485 60.4352 66.5357 350653.2429 -18.3529 -18.5649 LDB: ============= START OF LOAD BALANCING ============== 75329.7 LDB: ============== END OF LOAD BALANCING =============== 75329.7 LDB: =============== DONE WITH MIGRATION ================ 75329.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75330.1 LDB: Largest compute 100 load 0.042531 is 12.9% of average load 0.330401 LDB: Average compute 0.012475 is 3.8% of average load 0.330401 LDB: TIME 75330.1 LOAD: AVG 0.330401 MAX 0.364216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75330.1 LOAD: AVG 0.330401 MAX 0.364216 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75330.1 LOAD: AVG 0.330401 MAX 0.349385 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75330.1 LDB: =============== DONE WITH MIGRATION ================ 75330.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46465000 -128.172 68.247 193.832 68.247 -132.073 165.249 193.832 165.249 45.7455 GPRESSURE: 46465000 -70.6504 122.498 242.094 -1.42705 -56.5453 119.286 205.683 261.715 -1.37691 PRESSAVG: 46465000 -79.1495 -21.9725 11.9135 -21.9725 84.2285 46.4398 11.9135 46.4398 41.9987 GPRESSAVG: 46465000 -78.6469 -22.1469 10.7395 -22.3198 83.7364 46.054 12.2701 46.6043 42.0383 TIMING: 46465000 CPU: 75328.5, 0.00968389/step Wall: 75328.5, 0.00968389/step, 9.50904 hours remaining, 3951.738281 MB of memory 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 1947.1703 10383.1889 6969.4051 89.9608 -81341.5994 487.3916 0.0000 0.0000 24504.7463 -36959.7364 311.4095 -61464.4828 -36783.0447 309.9482 -71.4999 -42.8575 350262.3957 15.6926 15.7092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46465000 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: 46465500 -277.642 -238.35 -312.578 -238.35 -136.149 -79.0399 -312.578 -79.0399 -240.052 GPRESSURE: 46465500 -281.913 -171.084 -250.929 -135.908 9.97886 23.4343 -239.052 -169.116 -350.86 PRESSAVG: 46465500 -8.21287 10.1158 9.31058 10.1158 31.1191 19.415 9.31058 19.415 15.2441 GPRESSAVG: 46465500 -7.85422 8.90253 12.2884 9.83123 30.7411 20.2369 9.16457 19.6611 13.8679 TIMING: 46465500 CPU: 75333.4, 0.00975149/step Wall: 75333.4, 0.00975149/step, 9.57406 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46465500 1875.6222 10410.8369 6861.6112 80.0353 -81520.8029 678.9124 0.0000 0.0000 24539.2637 -37074.5213 311.8482 -61613.7849 -36898.2210 310.8260 -217.9477 -207.5979 350489.0065 12.7168 12.2516 PRESSURE: 46466000 258.073 76.0989 19.1064 76.0989 193.094 -68.9925 19.1064 -68.9925 190.929 GPRESSURE: 46466000 173.327 104.174 -166.204 1.35621 331.806 -45.8157 -5.57586 -204.14 202.521 PRESSAVG: 46466000 -51.9785 1.97288 -17.2114 1.97288 84.5459 -63.5436 -17.2114 -63.5436 27.0845 GPRESSAVG: 46466000 -53.2917 1.89908 -18.7061 -0.248309 85.6787 -64.3745 -18.0652 -65.7685 24.9825 TIMING: 46466000 CPU: 75338.3, 0.00972205/step Wall: 75338.3, 0.00972205/step, 9.54381 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46466000 1948.1183 10505.2785 6872.0051 94.8324 -81338.7234 574.7290 0.0000 0.0000 24537.6608 -36806.0991 311.8278 -61343.7599 -36632.3308 311.0929 214.0319 235.8847 349836.9569 19.8840 19.1232 PRESSURE: 46466500 385.855 119.491 132.608 119.491 529.083 25.5676 132.608 25.5676 560.445 GPRESSURE: 46466500 467.37 85.4776 116.278 -59.8703 557.602 155.716 -136.837 78.5741 476.668 PRESSAVG: 46466500 14.1078 34.0709 -27.8806 34.0709 10.1382 58.4692 -27.8806 58.4692 4.03891 GPRESSAVG: 46466500 15.3382 33.7698 -27.1575 35.2667 9.69596 58.3432 -27.5555 57.6921 2.69527 TIMING: 46466500 CPU: 75343.1, 0.0097052/step Wall: 75343.1, 0.0097052/step, 9.52592 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46466500 1891.3202 10667.8243 6862.7268 95.1135 -81349.1319 588.5880 0.0000 0.0000 24431.4569 -36812.1021 310.4781 -61243.5590 -36641.1943 311.1981 491.7946 500.5468 350660.5060 9.4283 9.2431 LDB: ============= START OF LOAD BALANCING ============== 75345.3 LDB: ============== END OF LOAD BALANCING =============== 75345.3 LDB: =============== DONE WITH MIGRATION ================ 75345.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75345.7 LDB: Largest compute 2612 load 0.045218 is 13.7% of average load 0.329974 LDB: Average compute 0.012473 is 3.8% of average load 0.329974 LDB: TIME 75345.7 LOAD: AVG 0.329974 MAX 0.357689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75345.7 LOAD: AVG 0.329974 MAX 0.357689 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75345.7 LOAD: AVG 0.329974 MAX 0.349555 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75345.7 LDB: =============== DONE WITH MIGRATION ================ 75345.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46467000 -458.561 -109.862 -39.7542 -109.862 -521.248 19.422 -39.7542 19.422 -341.471 GPRESSURE: 46467000 -536.775 -305.822 -53.1228 -182.894 -410.906 101.883 -91.947 -92.4684 -329.192 PRESSAVG: 46467000 1.26222 -24.3892 84.7574 -24.3892 18.2523 27.8439 84.7574 27.8439 20.6377 GPRESSAVG: 46467000 3.09956 -23.6618 85.1759 -24.5752 17.4167 26.8994 84.7648 28.8737 20.5216 TIMING: 46467000 CPU: 75348, 0.00979521/step Wall: 75348, 0.00979521/step, 9.61291 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46467000 1921.0643 10515.6398 6896.3643 83.4281 -81283.4197 405.5789 0.0000 0.0000 24429.1113 -37032.2329 310.4483 -61461.3443 -36846.4507 311.1945 -440.4264 -425.6241 349577.0642 13.3841 13.6793 PRESSURE: 46467500 49.7885 -279.812 -164.188 -279.812 276.284 165.091 -164.188 165.091 556.879 GPRESSURE: 46467500 204.659 -249.338 -143.803 -84.1145 255.392 186.115 -217.787 253.34 451.79 PRESSAVG: 46467500 -34.1177 -3.47501 8.69839 -3.47501 46.8439 22.4658 8.69839 22.4658 10.2388 GPRESSAVG: 46467500 -34.9943 -4.09115 9.67024 -4.00176 48.0833 22.8187 8.00519 23.8543 9.63515 TIMING: 46467500 CPU: 75352.9, 0.00976928/step Wall: 75352.9, 0.00976928/step, 9.58611 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46467500 1892.8407 10316.4251 6860.6857 95.1713 -81674.3567 751.2976 0.0000 0.0000 24389.3839 -37368.5524 309.9435 -61757.9363 -37194.9517 309.8108 294.3170 303.9471 349698.8016 7.6550 7.5747 PRESSURE: 46468000 795.654 66.8503 -161.748 66.8503 275.444 -143.905 -161.748 -143.905 418.6 GPRESSURE: 46468000 684.421 139.025 -8.32511 87.9488 381.895 -131.383 -166.112 -165.165 424.1 PRESSAVG: 46468000 -39.4811 6.21752 -20.7544 6.21752 -14.6647 35.7231 -20.7544 35.7231 5.01722 GPRESSAVG: 46468000 -39.3159 4.93203 -19.951 4.81127 -15.6458 37.029 -20.6746 36.2762 4.31587 TIMING: 46468000 CPU: 75357.8, 0.00975582/step Wall: 75357.8, 0.00975582/step, 9.57154 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46468000 1872.5984 10507.2753 6862.2912 98.5737 -81431.1988 808.8993 0.0000 0.0000 24274.5202 -37007.0406 308.4838 -61281.5609 -36828.5117 310.5242 496.5661 496.8052 350027.5221 -16.3762 -16.8819 LDB: ============= START OF LOAD BALANCING ============== 75361 LDB: ============== END OF LOAD BALANCING =============== 75361 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75361 LDB: ============= START OF LOAD BALANCING ============== 75361.4 LDB: Largest compute 2612 load 0.043018 is 13.1% of average load 0.329391 LDB: Average compute 0.012464 is 3.8% of average load 0.329391 LDB: TIME 75361.4 LOAD: AVG 0.329391 MAX 0.35597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75361.4 LOAD: AVG 0.329391 MAX 0.35597 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75361.4 LOAD: AVG 0.329391 MAX 0.348582 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75361.4 LDB: =============== DONE WITH MIGRATION ================ 75361.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46468500 -730.166 -15.8843 291.543 -15.8843 -977.738 3.09672 291.543 3.09672 -806.732 GPRESSURE: 46468500 -717.837 -23.3004 269.633 -29.7922 -726.149 -3.57381 595.31 81.8354 -909.76 PRESSAVG: 46468500 55.7243 50.7257 -1.41274 50.7257 -17.2393 5.46902 -1.41274 5.46902 15.5842 GPRESSAVG: 46468500 56.2038 47.8754 -1.84647 49.4803 -18.5911 6.57171 -0.865912 7.51528 15.4985 TIMING: 46468500 CPU: 75362.7, 0.00977524/step Wall: 75362.7, 0.00977524/step, 9.58924 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46468500 1955.4422 10343.1180 6884.9355 98.6860 -81432.8525 533.4864 0.0000 0.0000 24484.9759 -37132.2084 311.1583 -61617.1843 -36958.9243 310.6147 -838.2118 -784.5818 350646.1989 18.0231 17.7037 PRESSURE: 46469000 -109.929 -414.14 120.779 -414.14 -308.14 266.997 120.779 266.997 273.097 GPRESSURE: 46469000 -74.9873 -477.143 30.7113 -220.643 -257.808 241.849 226.16 478.6 227.211 PRESSAVG: 46469000 35.1129 69.3698 -1.03131 69.3698 -30.3335 16.8581 -1.03131 16.8581 -12.8895 GPRESSAVG: 46469000 35.6061 71.4664 -1.97613 67.1413 -30.1502 15.4234 -2.60756 17.2779 -12.4411 TIMING: 46469000 CPU: 75367.5, 0.00965781/step Wall: 75367.5, 0.00965781/step, 9.4727 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46469000 1899.7197 10558.5693 6842.1865 87.5318 -81531.7435 639.8935 0.0000 0.0000 24398.2951 -37105.5476 310.0567 -61503.8427 -36927.0054 310.5695 -48.3237 -35.1948 350218.9284 -2.7034 -2.3284 PRESSURE: 46469500 -330.564 117.811 -69.2071 117.811 200.763 288.147 -69.2071 288.147 -253.486 GPRESSURE: 46469500 -292.268 223.089 -24.4794 39.5004 256.791 262.18 -17.1738 402.649 -322.249 PRESSAVG: 46469500 -30.0263 23.6516 -16.1974 23.6516 32.7652 18.5515 -16.1974 18.5515 17.7753 GPRESSAVG: 46469500 -30.6056 21.5088 -15.826 22.8938 33.0938 17.8455 -17.3266 18.0212 18.7477 TIMING: 46469500 CPU: 75372.3, 0.00963996/step Wall: 75372.3, 0.00963996/step, 9.45386 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46469500 1867.6186 10401.8374 6878.9048 97.1382 -81612.4269 732.1477 0.0000 0.0000 24548.0311 -37086.7492 311.9596 -61634.7803 -36901.4145 310.0118 -127.7624 -119.2418 351286.5417 6.8381 7.0786 LDB: ============= START OF LOAD BALANCING ============== 75376.5 LDB: ============== END OF LOAD BALANCING =============== 75376.5 LDB: =============== DONE WITH MIGRATION ================ 75376.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75376.8 LDB: Largest compute 140 load 0.040693 is 12.3% of average load 0.330548 LDB: Average compute 0.012436 is 3.8% of average load 0.330548 LDB: TIME 75376.8 LOAD: AVG 0.330548 MAX 0.357775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75376.9 LOAD: AVG 0.330548 MAX 0.357775 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75376.9 LOAD: AVG 0.330548 MAX 0.348902 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75376.9 LDB: =============== DONE WITH MIGRATION ================ 75376.9 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 PRESSURE: 46470000 652.095 176.596 381.002 176.596 790.931 119.438 381.002 119.438 28.2566 GPRESSURE: 46470000 704.449 126.837 322.097 47.9098 806.677 3.74565 471.095 91.8836 12.0679 PRESSAVG: 46470000 -2.07915 -0.0799017 11.0013 -0.0799017 -35.8037 -2.86429 11.0013 -2.86429 -17.794 GPRESSAVG: 46470000 -2.95857 -0.645977 12.1909 0.532062 -34.6552 -2.65273 11.6467 -0.912932 -17.8864 TIMING: 46470000 CPU: 75377.2, 0.00974115/step Wall: 75377.2, 0.00974115/step, 9.55174 hours remaining, 3951.738281 MB of memory 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 1924.1661 10496.8833 6903.8972 104.0004 -81580.4490 904.8084 0.0000 0.0000 24335.3666 -36911.3270 309.2570 -61246.6936 -36740.0012 311.1575 490.4277 507.7313 351480.9692 -18.5590 -18.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46470000 WRITING VELOCITIES TO RESTART FILE AT STEP 46470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46470500 -553.223 -49.1971 184.795 -49.1971 -712.221 225.929 184.795 225.929 475.082 GPRESSURE: 46470500 -317.015 -31.8633 172.366 -52.9802 -685.121 210.233 42.2925 232.034 290.994 PRESSAVG: 46470500 -21.9506 38.4917 -75.9973 38.4917 52.3965 -60.3694 -75.9973 -60.3694 -11.1229 GPRESSAVG: 46470500 -19.4784 38.6814 -75.6931 38.1429 53.1338 -61.832 -76.5311 -61.062 -11.121 TIMING: 46470500 CPU: 75382.1, 0.00972734/step Wall: 75382.1, 0.00972734/step, 9.53684 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46470500 1923.8625 10507.8862 6856.3111 98.9922 -81596.0830 582.6052 0.0000 0.0000 24479.9447 -37146.4811 311.0943 -61626.4258 -36963.1754 310.5071 -263.4538 -237.0471 350941.7163 6.4410 7.5115 PRESSURE: 46471000 203.025 -72.5658 225.907 -72.5658 -227.531 -170.187 225.907 -170.187 -268.967 GPRESSURE: 46471000 214.549 -34.7551 319.528 -136.693 -232.52 -109.967 86.0275 -162.924 -234.113 PRESSAVG: 46471000 -5.50791 15.559 -2.61574 15.559 13.0848 -28.0184 -2.61574 -28.0184 -8.68006 GPRESSAVG: 46471000 -7.53958 13.8197 -1.22418 13.5707 14.2473 -25.4575 -2.46866 -30.1626 -8.39943 TIMING: 46471000 CPU: 75386.9, 0.00971415/step Wall: 75386.9, 0.00971415/step, 9.52257 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46471000 1881.6148 10584.0198 6794.9491 98.1832 -81741.2990 678.5519 0.0000 0.0000 24495.6017 -37208.3785 311.2933 -61703.9802 -37026.8122 309.8583 -97.8244 -84.0280 350338.5123 -0.3677 -0.5639 LDB: ============= START OF LOAD BALANCING ============== 75392 LDB: ============== END OF LOAD BALANCING =============== 75392 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75392 LDB: ============= START OF LOAD BALANCING ============== 75392.4 LDB: Largest compute 2774 load 0.042321 is 12.9% of average load 0.328580 LDB: Average compute 0.012456 is 3.8% of average load 0.328580 LDB: TIME 75392.4 LOAD: AVG 0.32858 MAX 0.355375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75392.4 LOAD: AVG 0.32858 MAX 0.355375 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75392.4 LOAD: AVG 0.32858 MAX 0.347401 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75392.4 LDB: =============== DONE WITH MIGRATION ================ 75392.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46471500 278.17 171.238 267.854 171.238 540.661 -110.381 267.854 -110.381 688.973 GPRESSURE: 46471500 430.811 85.7836 143.866 318.407 407.501 -159.268 202.084 -32.1509 798.212 PRESSAVG: 46471500 8.81909 21.4778 -46.0536 21.4778 31.0623 28.7505 -46.0536 28.7505 -0.314386 GPRESSAVG: 46471500 8.42539 21.8368 -47.0139 23.4119 31.3761 29.2134 -45.6971 29.3425 -0.348967 TIMING: 46471500 CPU: 75391.8, 0.00970078/step Wall: 75391.8, 0.00970078/step, 9.50811 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46471500 1891.0659 10579.0825 6884.2162 84.9112 -81401.8696 600.8769 0.0000 0.0000 24215.3996 -37146.3174 307.7324 -61361.7169 -36970.9522 309.3090 502.6011 545.5082 349798.4519 13.1890 13.1508 PRESSURE: 46472000 -414.361 261.091 140.361 261.091 356.533 236.432 140.361 236.432 190.282 GPRESSURE: 46472000 -282.087 268.117 219.931 305.731 346.127 211.872 208.838 195.938 107.673 PRESSAVG: 46472000 10.4723 17.1873 42.0921 17.1873 -22.9926 9.82417 42.0921 9.82417 6.96872 GPRESSAVG: 46472000 10.8021 19.0779 41.9005 16.1948 -23.3328 9.52041 44.3254 7.72516 7.68883 TIMING: 46472000 CPU: 75396.6, 0.0097028/step Wall: 75396.6, 0.0097028/step, 9.50875 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46472000 1920.4718 10456.9728 6888.1101 90.3653 -81476.5323 616.3441 0.0000 0.0000 24387.1335 -37117.1348 309.9149 -61504.2683 -36934.3507 309.7392 44.1514 57.2378 349021.1306 -1.8505 -1.6140 PRESSURE: 46472500 -91.5797 -174.193 -14.4581 -174.193 -683.688 147.755 -14.4581 147.755 -80.8584 GPRESSURE: 46472500 25.8213 -217.701 -238.058 -321.69 -684.904 128.55 -29.1329 176.003 -102.564 PRESSAVG: 46472500 -44.5958 24.8879 51.0737 24.8879 -6.52584 23.7447 51.0737 23.7447 -13.7074 GPRESSAVG: 46472500 -45.7875 24.7247 51.2476 25.1187 -6.83549 25.1906 49.5134 23.2801 -14.5071 TIMING: 46472500 CPU: 75401.5, 0.00976619/step Wall: 75401.5, 0.00976619/step, 9.56951 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46472500 1910.3290 10421.7250 6880.8511 90.1007 -81292.8453 486.9747 0.0000 0.0000 24315.7658 -37187.0990 309.0079 -61502.8648 -37010.7447 309.4316 -285.3754 -253.8823 351349.8483 -21.6097 -22.3767 LDB: ============= START OF LOAD BALANCING ============== 75407.6 LDB: ============== END OF LOAD BALANCING =============== 75407.6 LDB: =============== DONE WITH MIGRATION ================ 75407.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75408 LDB: Largest compute 2522 load 0.043355 is 13.1% of average load 0.331650 LDB: Average compute 0.012488 is 3.8% of average load 0.331650 LDB: TIME 75408 LOAD: AVG 0.33165 MAX 0.358983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75408 LOAD: AVG 0.33165 MAX 0.358983 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75408 LOAD: AVG 0.33165 MAX 0.350944 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75408 LDB: =============== DONE WITH MIGRATION ================ 75408 Info: useSync: 1 useProxySync: 0 PRESSURE: 46473000 219.799 59.9658 161.678 59.9658 322.757 47.4667 161.678 47.4667 539.962 GPRESSURE: 46473000 231.629 268.647 198.738 18.1807 353.315 128.646 152.417 -51.0204 554.195 PRESSAVG: 46473000 -33.704 6.05877 29.6826 6.05877 50.0501 9.58259 29.6826 9.58259 -4.76292 GPRESSAVG: 46473000 -32.8296 6.29907 29.7157 8.58255 52.413 9.27726 29.6817 10.7848 -5.35265 TIMING: 46473000 CPU: 75406.4, 0.00978848/step Wall: 75406.4, 0.00978848/step, 9.58999 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46473000 1934.0738 10531.4237 6881.9560 100.3034 -81591.6984 614.6271 0.0000 0.0000 24697.9538 -36831.3606 313.8648 -61529.3144 -36648.4653 310.9555 360.8393 379.7130 348813.4310 3.8611 4.7436 PRESSURE: 46473500 327.755 433.435 -265.617 433.435 16.0802 -157.718 -265.617 -157.718 -88.0553 GPRESSURE: 46473500 229.153 293.587 -177.351 505.598 71.0056 -171.509 -377.008 -78.1412 66.3631 PRESSAVG: 46473500 -0.190859 45.1146 30.903 45.1146 40.741 -27.6845 30.903 -27.6845 -16.2336 GPRESSAVG: 46473500 1.34393 45.2104 31.0765 45.6929 39.0347 -27.2876 27.5227 -26.3154 -15.9369 TIMING: 46473500 CPU: 75411.2, 0.00967949/step Wall: 75411.2, 0.00967949/step, 9.48187 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46473500 1910.4641 10380.2267 6881.4564 105.2277 -81512.3973 598.6852 0.0000 0.0000 24293.9834 -37342.3536 308.7311 -61636.3371 -37173.5693 310.7475 85.2599 122.1741 348274.1084 8.1055 8.1473 PRESSURE: 46474000 181.084 156.12 -282.078 156.12 5.62806 205.825 -282.078 205.825 152.688 GPRESSURE: 46474000 180.26 -21.3407 -329.203 110.414 68.5089 318.299 -45.8464 263.979 158.356 PRESSAVG: 46474000 -1.4254 23.814 -20.8015 23.814 24.2672 40.3238 -20.8015 40.3238 14.9762 GPRESSAVG: 46474000 -3.7503 22.1701 -19.7948 23.8104 23.4867 41.1706 -23.4577 37.9677 15.8446 TIMING: 46474000 CPU: 75416, 0.0095819/step Wall: 75416, 0.0095819/step, 9.38494 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46474000 1868.0392 10551.6994 6871.5645 93.0328 -81532.6349 484.6011 0.0000 0.0000 24550.3400 -37113.3579 311.9889 -61663.6979 -36931.9726 309.7339 113.1334 135.7080 349415.3580 12.6060 11.8603 PRESSURE: 46474500 188.191 -157.893 -360.767 -157.893 213.993 -220.314 -360.767 -220.314 -907.838 GPRESSURE: 46474500 169.726 -199.923 -454.175 -104.705 346.801 -308.956 -277.155 -256.151 -925.477 PRESSAVG: 46474500 46.5449 18.9126 14.7062 18.9126 2.9641 -25.8635 14.7062 -25.8635 1.15587 GPRESSAVG: 46474500 48.1881 20.76 17.4972 18.5445 1.88427 -26.2651 14.9592 -23.5912 1.71889 TIMING: 46474500 CPU: 75420.8, 0.00963023/step Wall: 75420.8, 0.00963023/step, 9.43094 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46474500 1877.7889 10499.3283 6892.0393 101.9493 -81407.1827 406.9497 0.0000 0.0000 24380.9413 -37248.1860 309.8362 -61629.1273 -37076.1993 310.1617 -168.5513 -136.3167 350598.1400 16.8883 17.2638 LDB: ============= START OF LOAD BALANCING ============== 75423 LDB: ============== END OF LOAD BALANCING =============== 75423 LDB: =============== DONE WITH MIGRATION ================ 75423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75423.4 LDB: Largest compute 606 load 0.043045 is 13.1% of average load 0.329523 LDB: Average compute 0.012454 is 3.8% of average load 0.329523 LDB: TIME 75423.4 LOAD: AVG 0.329523 MAX 0.357988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75423.4 LOAD: AVG 0.329523 MAX 0.357988 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75423.4 LOAD: AVG 0.329523 MAX 0.348526 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75423.4 LDB: =============== DONE WITH MIGRATION ================ 75423.4 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 165.475 -47.2583 159.521 -47.2583 552.227 293.678 159.521 293.678 -107.755 GPRESSURE: 46475000 46.5118 120.527 85.2949 -9.98711 623.402 60.6777 57.5307 200.908 -30.9213 PRESSAVG: 46475000 18.9543 1.90889 16.2947 1.90889 -10.4834 66.357 16.2947 66.357 22.8244 GPRESSAVG: 46475000 17.5432 1.9246 15.6742 2.03379 -7.03958 65.7965 17.4168 68.0274 21.8395 TIMING: 46475000 CPU: 75425.6, 0.00961554/step Wall: 75425.6, 0.00961554/step, 9.41522 hours remaining, 3951.738281 MB of memory 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 1900.4529 10422.7943 6897.1256 83.1783 -81748.5396 784.7751 0.0000 0.0000 24361.0719 -37299.1414 309.5837 -61660.2134 -37117.3524 309.1609 203.3154 212.9975 349991.2587 10.4317 10.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46475000 PRESSURE: 46475500 846.528 -224.688 -64.1009 -224.688 474.638 182.479 -64.1009 182.479 321.139 GPRESSURE: 46475500 715.643 -101.432 -81.4215 -274.714 497.182 332.35 -67.3069 229.41 469.738 PRESSAVG: 46475500 -51.4538 -32.4349 10.1608 -32.4349 11.3609 55.8939 10.1608 55.8939 -30.9273 GPRESSAVG: 46475500 -52.7473 -32.2676 11.3909 -32.2464 12.3149 56.9728 9.53263 56.3324 -28.9571 TIMING: 46475500 CPU: 75430.5, 0.00963932/step Wall: 75430.5, 0.00963932/step, 9.43716 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46475500 1876.8602 10340.9962 6890.8613 87.7246 -81598.8618 771.0014 0.0000 0.0000 24380.3418 -37251.0763 309.8286 -61631.4181 -37071.8095 309.0862 547.4351 560.8541 350102.9481 -23.6734 -23.1298 PRESSURE: 46476000 292.667 -158.022 -380.951 -158.022 -141.496 -152.187 -380.951 -152.187 363.224 GPRESSURE: 46476000 368.09 -120.698 -356.329 45.5204 -102.603 -159.036 -318.081 111.732 356.305 PRESSAVG: 46476000 26.7953 18.9991 -33.7598 18.9991 -15.6647 4.16585 -33.7598 4.16585 16.2736 GPRESSAVG: 46476000 28.2132 18.9023 -32.7401 17.834 -16.2255 5.53859 -34.4781 5.52471 16.1808 TIMING: 46476000 CPU: 75435.3, 0.00959617/step Wall: 75435.3, 0.00959617/step, 9.39358 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46476000 1923.3681 10357.0492 6877.0995 84.4282 -81653.3824 730.0066 0.0000 0.0000 24353.9954 -37327.4354 309.4937 -61681.4308 -37154.3022 309.1310 171.4647 207.2638 350170.8832 9.1347 9.3895 LDB: ============= START OF LOAD BALANCING ============== 75438.4 LDB: ============== END OF LOAD BALANCING =============== 75438.4 LDB: =============== DONE WITH MIGRATION ================ 75438.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75438.8 LDB: Largest compute 2981 load 0.043485 is 13.2% of average load 0.330220 LDB: Average compute 0.012480 is 3.8% of average load 0.330220 LDB: TIME 75438.8 LOAD: AVG 0.33022 MAX 0.354486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75438.8 LOAD: AVG 0.33022 MAX 0.354486 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75438.8 LOAD: AVG 0.33022 MAX 0.349423 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75438.8 LDB: =============== DONE WITH MIGRATION ================ 75438.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46476500 -239.039 70.2692 -25.3993 70.2692 156.247 -180.334 -25.3993 -180.334 -206.994 GPRESSURE: 46476500 -198.377 -158.736 -59.8045 60.6915 347.576 -190.203 10.7825 -226.068 -316.604 PRESSAVG: 46476500 11.1816 -7.45912 28.1286 -7.45912 17.9151 12.0638 28.1286 12.0638 12.8554 GPRESSAVG: 46476500 11.9852 -8.01079 26.4262 -8.70574 17.8445 11.8352 28.2189 12.1832 11.3854 TIMING: 46476500 CPU: 75440.1, 0.00968217/step Wall: 75440.1, 0.00968217/step, 9.47642 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46476500 1904.1252 10401.2846 6950.2194 83.9220 -81282.3175 472.2959 0.0000 0.0000 24327.7842 -37142.6862 309.1606 -61470.4705 -36959.6995 310.2003 -96.5956 -55.8016 350600.4228 13.9841 13.7384 PRESSURE: 46477000 -291.889 -109.824 -278.375 -109.824 -889.044 -214.592 -278.375 -214.592 -191.189 GPRESSURE: 46477000 -303.747 -168.847 -210.406 -36.2409 -800.944 -146.73 -357.158 -135.683 -215.229 PRESSAVG: 46477000 11.1924 13.0857 -26.6914 13.0857 16.9399 -39.3674 -26.6914 -39.3674 -7.21337 GPRESSAVG: 46477000 9.74032 15.8675 -24.1327 13.3533 16.1101 -39.0678 -24.943 -40.0093 -7.08208 TIMING: 46477000 CPU: 75444.9, 0.00966291/step Wall: 75444.9, 0.00966291/step, 9.45624 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46477000 1970.7632 10551.0423 6871.4419 102.5638 -81328.1264 387.7988 0.0000 0.0000 24581.0957 -36863.4208 312.3798 -61444.5165 -36689.1382 310.8648 -457.3741 -439.9735 350849.5395 6.9730 6.2561 PRESSURE: 46477500 -171.266 102.436 249.303 102.436 -312.508 -75.1808 249.303 -75.1808 -38.8627 GPRESSURE: 46477500 -194.923 95.2039 258.419 63.2084 -174.455 -192.548 -3.97089 54.5275 -65.8666 PRESSAVG: 46477500 40.0135 7.12912 -28.709 7.12912 7.35792 -30.5645 -28.709 -30.5645 10.6557 GPRESSAVG: 46477500 41.1271 4.82541 -27.7619 8.40637 6.34766 -28.0145 -28.3177 -30.8209 11.2767 TIMING: 46477500 CPU: 75449.8, 0.00970027/step Wall: 75449.8, 0.00970027/step, 9.49145 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46477500 1889.4139 10479.0818 6879.0611 88.5714 -81239.3703 445.6043 0.0000 0.0000 24341.1112 -37116.5266 309.3300 -61457.6378 -36938.2548 311.0750 -174.2122 -145.0817 350773.4109 19.3424 19.5838 LDB: ============= START OF LOAD BALANCING ============== 75453.9 LDB: ============== END OF LOAD BALANCING =============== 75453.9 LDB: =============== DONE WITH MIGRATION ================ 75453.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75454.3 LDB: Largest compute 2796 load 0.043403 is 13.1% of average load 0.331461 LDB: Average compute 0.012541 is 3.8% of average load 0.331461 LDB: TIME 75454.3 LOAD: AVG 0.331461 MAX 0.357967 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75454.3 LOAD: AVG 0.331461 MAX 0.357967 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75454.3 LOAD: AVG 0.331461 MAX 0.350277 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75454.3 LDB: =============== DONE WITH MIGRATION ================ 75454.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46478000 -577.609 57.3802 498.885 57.3802 -398.202 199.82 498.885 199.82 14.2737 GPRESSURE: 46478000 -572.133 125.626 576.886 246.628 -281.297 136.053 353.816 383.576 -51.6123 PRESSAVG: 46478000 -105.429 38.5775 -1.57491 38.5775 47.7485 62.2816 -1.57491 62.2816 19.0824 GPRESSAVG: 46478000 -104.767 39.255 -3.02375 38.0521 46.413 64.5138 -1.33745 60.7196 18.7308 TIMING: 46478000 CPU: 75454.7, 0.00978069/step Wall: 75454.7, 0.00978069/step, 9.56877 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46478000 1942.3065 10439.7831 6922.4615 92.0589 -81184.2034 304.9283 0.0000 0.0000 24492.2446 -36990.4204 311.2506 -61482.6651 -36814.0678 310.5832 -320.5126 -301.6808 349979.3275 -12.8661 -13.2077 PRESSURE: 46478500 338.546 64.421 -142.173 64.421 313.143 265.756 -142.173 265.756 13.2961 GPRESSURE: 46478500 268.036 152.873 -63.2527 -109.523 179.763 235.712 8.0018 52.2708 265.552 PRESSAVG: 46478500 -23.979 28.6047 15.2693 28.6047 69.1418 5.31557 15.2693 5.31557 14.5749 GPRESSAVG: 46478500 -26.2443 27.2313 16.3642 27.022 67.2129 3.59794 16.6774 5.31431 15.6438 TIMING: 46478500 CPU: 75459.6, 0.00977568/step Wall: 75459.6, 0.00977568/step, 9.56251 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46478500 1906.6234 10491.5687 6936.8219 84.2241 -81446.0924 643.9525 0.0000 0.0000 24383.9850 -36998.9168 309.8749 -61382.9018 -36823.3194 310.5327 221.6618 237.7836 350018.2379 19.9126 18.8708 PRESSURE: 46479000 -815.321 -152.218 -39.0125 -152.218 82.5746 272.084 -39.0125 272.084 101.867 GPRESSURE: 46479000 -677.029 -236.519 42.4443 -230.514 4.17232 117.146 -131.266 227.12 48.8385 PRESSAVG: 46479000 -4.10589 12.6 27.3589 12.6 -25.7914 -3.55806 27.3589 -3.55806 -11.1888 GPRESSAVG: 46479000 -4.27646 13.8774 28.3753 11.6327 -25.8933 -4.26285 28.6179 -2.29984 -12.0826 TIMING: 46479000 CPU: 75464.4, 0.00973545/step Wall: 75464.4, 0.00973545/step, 9.52181 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46479000 1846.9869 10380.9180 6919.2178 90.9076 -81300.4695 504.0164 0.0000 0.0000 24342.9589 -37215.4638 309.3535 -61558.4227 -37029.7307 310.3281 -210.2933 -208.0061 350402.7107 -13.6954 -14.0841 LDB: ============= START OF LOAD BALANCING ============== 75469.5 LDB: ============== END OF LOAD BALANCING =============== 75469.5 LDB: =============== DONE WITH MIGRATION ================ 75469.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75469.9 LDB: Largest compute 132 load 0.044887 is 13.6% of average load 0.329191 LDB: Average compute 0.012477 is 3.8% of average load 0.329191 LDB: TIME 75469.9 LOAD: AVG 0.329191 MAX 0.358822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75469.9 LOAD: AVG 0.329191 MAX 0.358822 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75469.9 LOAD: AVG 0.329191 MAX 0.348758 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75469.9 LDB: =============== DONE WITH MIGRATION ================ 75469.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46479500 -326.45 117.126 -88.2042 117.126 -197.684 -107.145 -88.2042 -107.145 -352.724 GPRESSURE: 46479500 -413.561 226.197 -187.674 5.36013 -237.257 -75.0119 -169.39 -36.6615 -239.141 PRESSAVG: 46479500 -31.2479 -2.55032 60.3806 -2.55032 60.6799 6.33836 60.3806 6.33836 -7.88223 GPRESSAVG: 46479500 -32.7378 -3.6 58.1754 -0.225554 59.2944 6.96997 59.1175 6.17362 -7.65233 TIMING: 46479500 CPU: 75469.3, 0.00974519/step Wall: 75469.3, 0.00974519/step, 9.52999 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46479500 1929.2247 10546.1614 6867.8270 91.4421 -81822.5132 633.1861 0.0000 0.0000 24121.9749 -37632.6969 306.5452 -61754.6718 -37459.6037 308.8826 -292.2857 -296.6527 349990.9473 7.1832 6.3014 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 -275.015 309.709 278.961 309.709 -241.268 -249.102 278.961 -249.102 -408.779 GPRESSURE: 46480000 -343.711 396.367 238.708 275.495 -221.259 -249.668 244.435 -143.878 -410.849 PRESSAVG: 46480000 -1.52652 7.07857 83.6531 7.07857 -6.11722 -27.5013 83.6531 -27.5013 1.82806 GPRESSAVG: 46480000 -1.49567 5.70119 83.1274 8.15718 -4.05588 -26.9546 83.1051 -28.34 -0.117563 TIMING: 46480000 CPU: 75474.2, 0.00971987/step Wall: 75474.2, 0.00971987/step, 9.50387 hours remaining, 3951.738281 MB of memory 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 1885.9692 10475.0354 6920.1749 83.0760 -81374.2478 416.6053 0.0000 0.0000 24361.6633 -37231.7237 309.5912 -61593.3870 -37047.9783 309.4815 -308.3541 -325.2727 349894.1398 -1.9386 -1.8897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46480000 PRESSURE: 46480500 -125.918 -166.619 10.2404 -166.619 -713.429 -189.571 10.2404 -189.571 69.6261 GPRESSURE: 46480500 -50.472 -136.87 97.5877 -283.57 -562.592 -42.9924 114.193 -234.856 -60.7471 PRESSAVG: 46480500 -57.5719 65.2998 61.2731 65.2998 -57.1206 25.6789 61.2731 25.6789 7.05494 GPRESSAVG: 46480500 -58.4661 66.0751 62.4566 65.3608 -58.0368 25.2662 64.0171 27.7586 6.98484 TIMING: 46480500 CPU: 75479.2, 0.00996761/step Wall: 75479.2, 0.00996761/step, 9.74472 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46480500 1912.8308 10517.9285 6911.9835 100.6365 -81929.9215 701.7402 0.0000 0.0000 24563.3049 -37221.4970 312.1537 -61784.8019 -37032.0484 310.9362 -256.5735 -224.6036 348727.4523 -35.8792 -36.5060 LDB: ============= START OF LOAD BALANCING ============== 75485.2 LDB: ============== END OF LOAD BALANCING =============== 75485.2 LDB: =============== DONE WITH MIGRATION ================ 75485.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75485.6 LDB: Largest compute 91 load 0.045160 is 13.7% of average load 0.330080 LDB: Average compute 0.012491 is 3.8% of average load 0.330080 LDB: TIME 75485.6 LOAD: AVG 0.33008 MAX 0.352735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75485.6 LOAD: AVG 0.33008 MAX 0.352735 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75485.6 LOAD: AVG 0.33008 MAX 0.347768 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75485.6 LDB: =============== DONE WITH MIGRATION ================ 75485.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46481000 -8.79161 -7.53341 -211.816 -7.53341 -134.765 44.2143 -211.816 44.2143 101.065 GPRESSURE: 46481000 55.5393 148.373 -250.594 26.386 -119.566 149.343 -138.537 -76.5371 144.196 PRESSAVG: 46481000 3.73527 6.89743 32.4018 6.89743 38.8188 8.34194 32.4018 8.34194 -21.9098 GPRESSAVG: 46481000 3.45084 7.8087 31.9061 6.57678 38.9323 7.39579 32.6354 11.2815 -21.5595 TIMING: 46481000 CPU: 75484, 0.00972174/step Wall: 75484, 0.00972174/step, 9.503 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46481000 1895.6823 10465.0205 6905.1374 93.8151 -81689.5043 689.3992 0.0000 0.0000 24177.1039 -37463.3459 307.2458 -61640.4498 -37285.2495 309.3470 -14.1639 26.7233 349708.3427 6.8814 6.9412 PRESSURE: 46481500 128.802 -72.4276 -49.2289 -72.4276 457.556 303.482 -49.2289 303.482 212.834 GPRESSURE: 46481500 58.3542 -19.6362 32.9968 32.3406 467.445 125.486 -158.801 93.2861 268.548 PRESSAVG: 46481500 -0.0865438 92.9461 -23.1841 92.9461 -9.6714 75.3006 -23.1841 75.3006 37.3536 GPRESSAVG: 46481500 2.19083 93.2937 -24.2099 93.4317 -10.9457 76.8292 -24.9593 74.3654 38.9013 TIMING: 46481500 CPU: 75488.9, 0.00970411/step Wall: 75488.9, 0.00970411/step, 9.48442 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46481500 1959.8122 10409.2513 6926.4474 84.3919 -81414.0335 469.3857 0.0000 0.0000 24342.9857 -37221.7593 309.3538 -61564.7450 -37045.6735 309.0909 266.3973 264.7827 349496.6573 9.1986 10.0488 PRESSURE: 46482000 -332.054 -322.983 70.5725 -322.983 -35.3117 297.819 70.5725 297.819 -285.756 GPRESSURE: 46482000 -440.039 -227.302 42.1932 -329.808 62.4445 403.076 -16.9884 185.012 -285.537 PRESSAVG: 46482000 -2.29548 -26.681 3.71141 -26.681 -4.46432 33.8896 3.71141 33.8896 -17.33 GPRESSAVG: 46482000 -2.9941 -29.0455 2.82804 -25.4079 -2.57613 32.9964 5.56985 34.3651 -16.2562 TIMING: 46482000 CPU: 75493.7, 0.00972146/step Wall: 75493.7, 0.00972146/step, 9.50003 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46482000 1911.4513 10317.1958 6905.7936 100.3010 -81522.0084 673.2307 0.0000 0.0000 24383.0301 -37231.0058 309.8627 -61614.0359 -37047.9797 308.5835 -217.7074 -221.0437 350081.9461 -8.0299 -7.2755 PRESSURE: 46482500 -603.885 40.0891 -11.2724 40.0891 -211.766 189.113 -11.2724 189.113 -397.025 GPRESSURE: 46482500 -621.313 -14.892 42.9964 269.414 -77.6053 60.665 176.825 167.51 -429.334 PRESSAVG: 46482500 -51.5685 -11.0605 6.11362 -11.0605 2.47116 -29.0428 6.11362 -29.0428 -8.43833 GPRESSAVG: 46482500 -50.1228 -9.71613 6.73765 -12.6379 0.800373 -31.9463 5.84412 -29.9829 -8.25582 TIMING: 46482500 CPU: 75498.6, 0.00973827/step Wall: 75498.6, 0.00973827/step, 9.5151 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46482500 1878.2995 10456.1985 6845.0328 86.7919 -81327.1807 497.2413 0.0000 0.0000 24441.4200 -37122.1966 310.6047 -61563.6166 -36937.8696 309.4829 -404.2254 -376.0841 351083.5492 -19.1786 -19.1927 LDB: ============= START OF LOAD BALANCING ============== 75500.8 LDB: ============== END OF LOAD BALANCING =============== 75500.8 LDB: =============== DONE WITH MIGRATION ================ 75500.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75501.2 LDB: Largest compute 2811 load 0.042850 is 13.0% of average load 0.330786 LDB: Average compute 0.012440 is 3.8% of average load 0.330786 LDB: TIME 75501.2 LOAD: AVG 0.330786 MAX 0.367519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75501.2 LOAD: AVG 0.330786 MAX 0.367519 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75501.2 LOAD: AVG 0.330786 MAX 0.350272 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75501.2 LDB: =============== DONE WITH MIGRATION ================ 75501.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46483000 -432.904 -20.7332 -177.373 -20.7332 -98.4169 -361.674 -177.373 -361.674 -35.0722 GPRESSURE: 46483000 -319.258 -124.513 136.063 57.3538 -47.067 -305.375 -75.3156 -243.413 -158.621 PRESSAVG: 46483000 -103.115 -4.88109 17.2528 -4.88109 31.6611 0.516128 17.2528 0.516128 8.38853 GPRESSAVG: 46483000 -104.084 -2.99021 16.6463 -3.84486 30.8954 1.33405 17.4411 2.20887 7.59316 TIMING: 46483000 CPU: 75503.4, 0.0097033/step Wall: 75503.4, 0.0097033/step, 9.47959 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46483000 1953.7088 10396.4407 6904.2249 88.1690 -81463.2597 494.3740 0.0000 0.0000 24423.4324 -37202.9099 310.3762 -61626.3423 -37020.8365 310.3876 -188.7976 -174.9820 350290.5296 -21.0217 -21.8650 PRESSURE: 46483500 -308.602 -250.478 148.299 -250.478 -176.271 -43.237 148.299 -43.237 127.962 GPRESSURE: 46483500 -229.916 -367.307 129.559 -126.629 -21.0899 -3.38105 15.6895 -189.745 16.9286 PRESSAVG: 46483500 -17.6322 -15.7245 4.92805 -15.7245 16.9093 -34.1153 4.92805 -34.1153 32.598 GPRESSAVG: 46483500 -17.0648 -15.201 3.6795 -16.8943 18.0336 -35.6754 6.09071 -34.9417 33.2111 TIMING: 46483500 CPU: 75508.3, 0.00961083/step Wall: 75508.3, 0.00961083/step, 9.38791 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46483500 1944.6872 10429.2331 6874.7010 81.0516 -81566.3934 575.8907 0.0000 0.0000 24375.4111 -37285.4186 309.7659 -61660.8297 -37095.3925 310.1902 -118.9700 -78.0257 349249.0877 10.6250 11.3933 PRESSURE: 46484000 77.2245 347.265 101.249 347.265 -243.155 76.9858 101.249 76.9858 306.265 GPRESSURE: 46484000 269.43 310.266 209.236 328.086 -210.579 141.655 -98.1751 -53.2543 103.286 PRESSAVG: 46484000 33.277 -41.8696 72.702 -41.8696 25.0955 25.7632 72.702 25.7632 21.4931 GPRESSAVG: 46484000 32.8044 -42.7255 73.0728 -42.1443 24.5805 25.6189 72.8137 27.9584 22.0074 TIMING: 46484000 CPU: 75513.1, 0.00967872/step Wall: 75513.1, 0.00967872/step, 9.45288 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46484000 1866.1271 10481.0817 6943.6368 83.2072 -81459.4458 654.6870 0.0000 0.0000 24261.3367 -37169.3693 308.3162 -61430.7060 -36993.1665 310.5965 46.7782 54.0457 349788.1194 26.6219 26.4641 LDB: ============= START OF LOAD BALANCING ============== 75516.2 LDB: ============== END OF LOAD BALANCING =============== 75516.2 LDB: =============== DONE WITH MIGRATION ================ 75516.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75516.6 LDB: Largest compute 2632 load 0.043470 is 13.2% of average load 0.329332 LDB: Average compute 0.012504 is 3.8% of average load 0.329332 LDB: TIME 75516.6 LOAD: AVG 0.329332 MAX 0.35149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75516.6 LOAD: AVG 0.329332 MAX 0.35149 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75516.6 LOAD: AVG 0.329332 MAX 0.347557 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75516.6 LDB: =============== DONE WITH MIGRATION ================ 75516.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46484500 -576.753 309.069 -82.8225 309.069 -86.6373 151.7 -82.8225 151.7 425.287 GPRESSURE: 46484500 -490.411 252.835 48.9328 306.746 -36.5457 207.325 -151.94 -57.9452 308.492 PRESSAVG: 46484500 -43.1616 30.3536 13.6275 30.3536 25.0754 53.2633 13.6275 53.2633 -7.01953 GPRESSAVG: 46484500 -43.6796 32.2563 14.2237 29.0116 24.0122 51.3899 14.9036 52.232 -6.60314 TIMING: 46484500 CPU: 75517.9, 0.00969084/step Wall: 75517.9, 0.00969084/step, 9.46337 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46484500 1932.8570 10431.4235 6902.5816 103.2316 -81565.3808 584.2092 0.0000 0.0000 24355.1325 -37255.9453 309.5082 -61611.0779 -37087.0207 310.7297 -79.3677 -72.8214 348412.2098 -8.3686 -8.7569 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 230.029 473.888 338.28 473.888 297.35 82.2888 338.28 82.2888 -338.714 GPRESSURE: 46485000 142.882 292.698 217.043 246.763 445.406 86.1775 274.395 -62.3803 -343.785 PRESSAVG: 46485000 19.0338 -29.4253 -28.8021 -29.4253 10.0879 54.7758 -28.8021 54.7758 29.0327 GPRESSAVG: 46485000 20.0305 -29.9815 -28.03 -29.7035 8.76108 56.0906 -30.4155 54.4249 28.5606 TIMING: 46485000 CPU: 75522.8, 0.00973199/step Wall: 75522.8, 0.00973199/step, 9.5022 hours remaining, 3951.738281 MB of memory 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 1891.0050 10494.5753 6922.6732 80.7084 -81465.3615 526.9676 0.0000 0.0000 24465.1711 -37084.2607 310.9066 -61549.4318 -36907.4119 310.4578 62.8883 81.5008 348569.7847 19.3848 19.1174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46485000 PRESSURE: 46485500 194.57 183.784 -335.811 183.784 -338.585 372.264 -335.811 372.264 79.9961 GPRESSURE: 46485500 253.048 -5.0166 -211.581 235.737 -280.812 498.524 -128.849 322.921 98.5131 PRESSAVG: 46485500 52.2874 8.97348 20.4029 8.97348 -50.6408 81.0595 20.4029 81.0595 -31.7694 GPRESSAVG: 46485500 48.7179 8.546 21.4068 8.96572 -49.2408 77.835 20.7085 81.2027 -27.4325 TIMING: 46485500 CPU: 75527.6, 0.00968979/step Wall: 75527.6, 0.0096898/step, 9.45966 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46485500 1898.4090 10371.4259 6945.1007 96.4967 -81466.5429 560.9780 0.0000 0.0000 24358.8230 -37235.3095 309.5551 -61594.1325 -37061.0362 310.0254 -21.3395 23.5831 348352.7687 -10.0409 -9.3185 LDB: ============= START OF LOAD BALANCING ============== 75531.8 LDB: ============== END OF LOAD BALANCING =============== 75531.8 LDB: =============== DONE WITH MIGRATION ================ 75531.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75532.2 LDB: Largest compute 132 load 0.043511 is 13.1% of average load 0.331140 LDB: Average compute 0.012526 is 3.8% of average load 0.331140 LDB: TIME 75532.2 LOAD: AVG 0.33114 MAX 0.35451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75532.2 LOAD: AVG 0.33114 MAX 0.35451 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75532.2 LOAD: AVG 0.33114 MAX 0.350528 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75532.2 LDB: =============== DONE WITH MIGRATION ================ 75532.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46486000 -161.427 34.6732 -297.653 34.6732 -568.601 0.569669 -297.653 0.569669 -112.73 GPRESSURE: 46486000 -182.997 157.691 -203.097 144.573 -530.702 253.839 -168.824 90.2655 -54.7545 PRESSAVG: 46486000 7.06587 73.7449 -16.286 73.7449 -11.5459 26.1851 -16.286 26.1851 1.57412 GPRESSAVG: 46486000 6.6402 73.829 -16.9239 73.6949 -14.5709 26.1123 -17.119 25.4986 1.56385 TIMING: 46486000 CPU: 75532.5, 0.00964217/step Wall: 75532.5, 0.00964217/step, 9.41183 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46486000 1989.2972 10470.6390 6867.2643 90.5728 -81457.6653 499.6673 0.0000 0.0000 24530.9467 -37009.2780 311.7425 -61540.2247 -36831.9838 310.3137 -280.9196 -256.1513 349627.1741 -0.9686 -2.1223 PRESSURE: 46486500 8.64897 -15.0609 136.233 -15.0609 -50.6714 -161.715 136.233 -161.715 130.424 GPRESSURE: 46486500 98.2513 152.189 141.978 -293.403 -124.821 -41.794 177.301 -174.305 162.584 PRESSAVG: 46486500 6.93954 26.8487 38.7861 26.8487 27.7725 1.38868 38.7861 1.38868 16.6351 GPRESSAVG: 46486500 5.15695 27.8634 37.9976 27.065 27.8889 0.565373 38.5804 2.42941 15.5222 TIMING: 46486500 CPU: 75537.3, 0.00959558/step Wall: 75537.3, 0.00959558/step, 9.36502 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46486500 1900.5237 10462.7607 6883.8651 98.7587 -81634.8164 579.3981 0.0000 0.0000 24447.5266 -37261.9836 310.6823 -61709.5102 -37089.8921 311.0438 29.4673 45.3382 349550.0288 17.1157 16.1894 PRESSURE: 46487000 7.13611 38.4555 188.211 38.4555 129.951 308.778 188.211 308.778 -516.811 GPRESSURE: 46487000 41.4192 108.849 107.175 -119.137 224.223 220.292 -0.294849 220.517 -518.706 PRESSAVG: 46487000 -0.616969 4.2523 53.7058 4.2523 -0.497099 28.7026 53.7058 28.7026 -2.14798 GPRESSAVG: 46487000 -2.86596 5.3095 56.2847 2.71803 -1.85131 29.9771 52.1135 27.2938 -2.03091 TIMING: 46487000 CPU: 75542.1, 0.00966813/step Wall: 75542.1, 0.00966813/step, 9.43448 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46487000 1904.4088 10615.8928 6865.2247 94.5165 -81678.3063 468.0072 0.0000 0.0000 24455.0354 -37275.2209 310.7778 -61730.2563 -37096.2273 309.7583 -126.5746 -84.3546 348790.9279 -1.0873 -2.2494 LDB: ============= START OF LOAD BALANCING ============== 75547.2 LDB: ============== END OF LOAD BALANCING =============== 75547.2 LDB: =============== DONE WITH MIGRATION ================ 75547.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75547.6 LDB: Largest compute 2522 load 0.041947 is 12.7% of average load 0.331085 LDB: Average compute 0.012483 is 3.8% of average load 0.331085 LDB: TIME 75547.6 LOAD: AVG 0.331085 MAX 0.352756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75547.6 LOAD: AVG 0.331085 MAX 0.352756 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75547.6 LOAD: AVG 0.331085 MAX 0.350144 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75547.6 LDB: =============== DONE WITH MIGRATION ================ 75547.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46487500 365.901 -62.2285 121.996 -62.2285 423.144 244.073 121.996 244.073 300.239 GPRESSURE: 46487500 420.649 -134.609 103.732 -82.8325 412.634 172.476 110.312 92.2642 331.801 PRESSAVG: 46487500 21.7139 37.745 -27.9533 37.745 28.5545 49.0718 -27.9533 49.0718 20.5936 GPRESSAVG: 46487500 21.2219 37.5076 -28.5245 36.8435 29.5967 49.5707 -27.0936 48.8294 19.6216 TIMING: 46487500 CPU: 75547, 0.00973279/step Wall: 75547, 0.00973278/step, 9.49622 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46487500 1875.6527 10477.8952 6942.8668 103.7054 -81716.2569 673.8989 0.0000 0.0000 24463.4602 -37178.7777 310.8848 -61642.2379 -37010.2536 310.2306 363.0947 388.3613 349373.9469 23.6207 23.4801 PRESSURE: 46488000 -42.0162 310.955 -60.4456 310.955 629.493 -329.039 -60.4456 -329.039 172.116 GPRESSURE: 46488000 -34.2788 374.949 -45.5706 238.619 618.137 -258.167 -67.9693 -366.459 233.841 PRESSAVG: 46488000 7.34221 25.3029 -17.1408 25.3029 13.1201 25.5015 -17.1408 25.5015 -20.7145 GPRESSAVG: 46488000 9.23462 28.1761 -15.7969 25.9809 13.8375 27.0671 -16.9195 26.4164 -19.177 TIMING: 46488000 CPU: 75551.8, 0.0096474/step Wall: 75551.8, 0.0096474/step, 9.41157 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46488000 1919.7414 10500.2057 6910.6554 97.1966 -81930.4119 892.3123 0.0000 0.0000 24603.7196 -37006.5810 312.6673 -61610.3005 -36832.4367 310.6161 253.1976 272.5663 349991.4815 -0.0841 1.2984 PRESSURE: 46488500 -136.737 91.4698 224.006 91.4698 -236.988 -84.0273 224.006 -84.0273 31.9411 GPRESSURE: 46488500 -126.342 101.761 130.831 169.055 -78.3968 -45.1909 157.397 -69.172 -69.8007 PRESSAVG: 46488500 8.09586 58.2001 33.4306 58.2001 11.1899 15.0246 33.4306 15.0246 -2.83775 GPRESSAVG: 46488500 8.35997 56.3917 32.0373 57.8179 11.0017 14.8665 33.9396 14.7768 -1.33208 TIMING: 46488500 CPU: 75556.6, 0.00962792/step Wall: 75556.6, 0.00962792/step, 9.39123 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46488500 1881.1968 10456.2918 6930.0306 91.2835 -81233.2123 528.2610 0.0000 0.0000 24412.0838 -36934.0649 310.2319 -61346.1487 -36761.3547 311.8010 -113.9278 -91.5130 351742.8025 5.4827 6.0099 LDB: ============= START OF LOAD BALANCING ============== 75562.7 LDB: ============== END OF LOAD BALANCING =============== 75562.7 LDB: =============== DONE WITH MIGRATION ================ 75562.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75563 LDB: Largest compute 2527 load 0.041575 is 12.6% of average load 0.331130 LDB: Average compute 0.012477 is 3.8% of average load 0.331130 LDB: TIME 75563 LOAD: AVG 0.33113 MAX 0.353767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75563.1 LOAD: AVG 0.33113 MAX 0.353767 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75563.1 LOAD: AVG 0.33113 MAX 0.350839 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75563.1 LDB: =============== DONE WITH MIGRATION ================ 75563.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46489000 135.485 -237.535 -290.89 -237.535 77.3666 272.733 -290.89 272.733 267.058 GPRESSURE: 46489000 142.972 -20.3361 -194.494 -318.616 84.3375 401.675 -215.273 260.482 307.44 PRESSAVG: 46489000 67.7106 0.397127 -11.3101 0.397127 -46.0629 -1.4886 -11.3101 -1.4886 -10.1121 GPRESSAVG: 46489000 66.0931 1.1189 -8.98474 0.244875 -45.6519 -1.41148 -13.7839 -2.24408 -10.6496 TIMING: 46489000 CPU: 75561.4, 0.00967638/step Wall: 75561.4, 0.00967638/step, 9.43716 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46489000 1906.6858 10286.4229 6913.4156 88.5527 -81643.2163 626.4193 0.0000 0.0000 24562.3396 -37259.3803 312.1414 -61821.7199 -37059.1514 309.9426 159.9699 178.2498 349955.2795 3.8452 3.2639 PRESSURE: 46489500 -47.8756 -135.588 68.8258 -135.588 235.918 -159.181 68.8258 -159.181 321.635 GPRESSURE: 46489500 91.0041 -144.178 104.736 -227.128 120.003 -160.298 -11.9048 1.91152 437.759 PRESSAVG: 46489500 6.96168 28.7594 -11.7802 28.7594 -25.9239 40.6958 -11.7802 40.6958 43.8481 GPRESSAVG: 46489500 5.3915 27.1525 -12.0672 30.7598 -25.0102 40.5568 -10.5953 42.3043 42.1659 TIMING: 46489500 CPU: 75566.3, 0.0096637/step Wall: 75566.3, 0.00966369/step, 9.42344 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46489500 1939.3606 10575.4973 6937.9118 88.8801 -81494.7581 576.2134 0.0000 0.0000 24416.0013 -36960.8936 310.2817 -61376.8949 -36789.4694 311.1163 169.8924 216.2554 350176.0821 8.2953 7.5157 WRITING COORDINATES TO DCD FILE AT STEP 46490000 WRITING COORDINATES TO RESTART FILE AT STEP 46490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46490000 -289.531 -31.3516 0.841773 -31.3516 -49.0647 151.803 0.841773 151.803 -249.696 GPRESSURE: 46490000 -214.91 -33.124 78.5546 -23.0836 -141.28 41.9112 -62.6439 80.1363 -154 PRESSAVG: 46490000 -30.1636 28.1969 -36.1656 28.1969 -12.6585 55.8047 -36.1656 55.8047 -4.55034 GPRESSAVG: 46490000 -28.0946 29.6511 -37.1537 27.3654 -12.3369 55.0645 -38.2879 54.4901 -6.26004 TIMING: 46490000 CPU: 75571.1, 0.00970443/step Wall: 75571.1, 0.00970443/step, 9.46182 hours remaining, 3951.738281 MB of memory 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 1964.3646 10455.3734 6858.6451 95.2217 -81341.2093 427.0900 0.0000 0.0000 24450.7405 -37089.7740 310.7232 -61540.5145 -36908.9040 310.3876 -196.0969 -170.0635 349696.4163 -15.7908 -15.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46490000 WRITING VELOCITIES TO RESTART FILE AT STEP 46490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46490500 -424.766 184.711 271.642 184.711 -233.968 -280.589 271.642 -280.589 245.221 GPRESSURE: 46490500 -196.342 128.899 235.228 117.843 -294.501 -261.055 252.281 -336.622 178.783 PRESSAVG: 46490500 6.00506 14.1433 64.1717 14.1433 -12.3447 -11.8668 64.1717 -11.8668 -41.684 GPRESSAVG: 46490500 6.49497 13.7434 64.7692 16.0247 -11.3523 -11.7035 64.6052 -13.901 -41.9834 TIMING: 46490500 CPU: 75575.9, 0.00963648/step Wall: 75575.9, 0.00963648/step, 9.39423 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46490500 1935.7231 10332.2878 6901.8958 94.8815 -81299.0457 628.6098 0.0000 0.0000 24506.5062 -36899.1415 311.4319 -61405.6478 -36709.9153 310.9045 -137.8376 -104.0201 351159.9930 -16.0079 -15.6136 LDB: ============= START OF LOAD BALANCING ============== 75578.1 LDB: ============== END OF LOAD BALANCING =============== 75578.1 LDB: =============== DONE WITH MIGRATION ================ 75578.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75578.5 LDB: Largest compute 2796 load 0.043415 is 13.2% of average load 0.328802 LDB: Average compute 0.012461 is 3.8% of average load 0.328802 LDB: TIME 75578.5 LOAD: AVG 0.328802 MAX 0.351053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75578.5 LOAD: AVG 0.328802 MAX 0.351053 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75578.5 LOAD: AVG 0.328802 MAX 0.348151 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75578.5 LDB: =============== DONE WITH MIGRATION ================ 75578.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46491000 -3.62697 -111.986 -77.3118 -111.986 188.045 -431.8 -77.3118 -431.8 374.372 GPRESSURE: 46491000 82.3727 -45.0409 -80.3692 -116.973 18.4968 -516.361 -135.685 -413.598 573.242 PRESSAVG: 46491000 5.92738 41.3066 -2.38376 41.3066 -9.15353 1.33126 -2.38376 1.33126 -14.856 GPRESSAVG: 46491000 4.50553 42.735 -0.318674 42.1763 -8.08647 2.55009 -2.27446 -1.27178 -12.7591 TIMING: 46491000 CPU: 75580.8, 0.00970227/step Wall: 75580.8, 0.00970227/step, 9.45702 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46491000 1875.1090 10405.5785 6820.2038 85.4574 -81321.7750 591.0029 0.0000 0.0000 24236.1149 -37308.3085 307.9957 -61544.4234 -37134.5162 310.4029 186.2633 224.7039 350317.3647 -6.0274 -5.4467 PRESSURE: 46491500 374.117 -151.895 80.097 -151.895 150.803 -1.38949 80.097 -1.38949 671.523 GPRESSURE: 46491500 476.402 162.434 238.087 -130.25 225.702 -53.4059 100.929 -207.836 539.883 PRESSAVG: 46491500 37.7496 -9.04569 53.3201 -9.04569 -7.31996 7.7066 53.3201 7.7066 24.6718 GPRESSAVG: 46491500 37.1969 -9.9772 53.1442 -10.4478 -7.07716 6.83407 51.5716 8.52041 22.9872 TIMING: 46491500 CPU: 75585.7, 0.00973166/step Wall: 75585.7, 0.00973166/step, 9.48431 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46491500 1884.8320 10349.8220 6909.2179 92.6372 -81525.0263 504.1193 0.0000 0.0000 24490.9395 -37293.4585 311.2340 -61784.3980 -37124.4292 309.4651 398.8144 413.9958 348763.4128 18.3672 17.7023 PRESSURE: 46492000 -270.233 31.9451 -88.523 31.9451 134.522 -10.3667 -88.523 -10.3667 -167.086 GPRESSURE: 46492000 -301.605 71.0929 -113.662 -26.3364 215.286 14.9903 136.076 -230.571 -146.107 PRESSAVG: 46492000 23.3623 11.7829 1.26058 11.7829 32.2768 27.6217 1.26058 27.6217 2.16751 GPRESSAVG: 46492000 22.621 13.8513 1.28611 10.7225 31.2807 28.0881 3.04305 28.1011 2.39983 TIMING: 46492000 CPU: 75590.5, 0.00969383/step Wall: 75590.5, 0.00969383/step, 9.4461 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46492000 1971.7952 10360.3565 6915.5451 94.6161 -81721.7669 700.3016 0.0000 0.0000 24418.2829 -37260.8695 310.3107 -61679.1524 -37070.8925 309.5075 -100.9323 -77.4754 350634.7288 19.2689 18.7672 LDB: ============= START OF LOAD BALANCING ============== 75593.7 LDB: ============== END OF LOAD BALANCING =============== 75593.7 LDB: =============== DONE WITH MIGRATION ================ 75593.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75594 LDB: Largest compute 91 load 0.045040 is 13.7% of average load 0.328513 LDB: Average compute 0.012431 is 3.8% of average load 0.328513 LDB: TIME 75594 LOAD: AVG 0.328513 MAX 0.347629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75594 LOAD: AVG 0.328513 MAX 0.347629 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75594 LOAD: AVG 0.328513 MAX 0.347629 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75594 LDB: =============== DONE WITH MIGRATION ================ 75594 Info: useSync: 1 useProxySync: 0 PRESSURE: 46492500 159.342 56.147 307.946 56.147 119.763 -93.0496 307.946 -93.0496 252.397 GPRESSURE: 46492500 106.573 -163.63 270.989 111.049 144.806 -46.6596 483.792 -98.8792 304.72 PRESSAVG: 46492500 -13.3792 10.9952 11.4367 10.9952 42.359 -3.69245 11.4367 -3.69245 12.644 GPRESSAVG: 46492500 -14.3996 12.131 10.7883 10.3861 43.0664 -6.37638 11.5769 -4.32714 12.9411 TIMING: 46492500 CPU: 75595.3, 0.00957784/step Wall: 75595.3, 0.00957784/step, 9.33175 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46492500 1887.9904 10526.3401 6888.8691 89.1601 -81650.5309 697.4710 0.0000 0.0000 24359.9744 -37200.7259 309.5697 -61560.7003 -37025.3436 309.8128 177.1673 185.3662 349770.5922 13.8746 13.8693 PRESSURE: 46493000 99.225 246.667 -82.7875 246.667 205.817 -34.4556 -82.7875 -34.4556 -34.4731 GPRESSURE: 46493000 120.959 232.264 44.9358 215.999 121.156 59.9489 -200.005 -74.0378 41.1779 PRESSAVG: 46493000 -36.6884 36.2226 11.6072 36.2226 4.79951 -2.38807 11.6072 -2.38807 22.1794 GPRESSAVG: 46493000 -37.7236 37.5299 12.1943 35.1158 5.66871 -2.74178 10.1658 -0.25012 20.5837 TIMING: 46493000 CPU: 75600.1, 0.00964249/step Wall: 75600.1, 0.00964249/step, 9.39339 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46493000 1903.7654 10433.5179 6894.8430 93.6407 -81686.5019 769.6212 0.0000 0.0000 24474.5604 -37116.5533 311.0259 -61591.1138 -36937.7061 310.2997 90.1896 94.4312 349407.3059 -3.2365 -3.8237 PRESSURE: 46493500 -380.773 -119.109 -178.835 -119.109 -102.054 25.3688 -178.835 25.3688 -12.2802 GPRESSURE: 46493500 -384.717 -49.9191 -185.576 -73.635 -23.2255 22.2037 -69.9465 -17.2883 -31.288 PRESSAVG: 46493500 57.1545 -24.9027 6.29092 -24.9027 -14.8783 1.9986 6.29092 1.9986 -12.2876 GPRESSAVG: 46493500 58.6267 -25.0973 4.40283 -22.5626 -16.5765 1.00978 7.78813 0.750154 -12.9951 TIMING: 46493500 CPU: 75605, 0.00966462/step Wall: 75605, 0.00966462/step, 9.4136 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46493500 1907.0449 10289.7936 6845.8007 93.7639 -81324.0358 608.3277 0.0000 0.0000 24359.5987 -37219.7064 309.5649 -61579.3051 -37043.0125 310.2733 -165.0357 -146.4103 350681.5239 9.9962 9.6850 LDB: ============= START OF LOAD BALANCING ============== 75609.1 LDB: ============== END OF LOAD BALANCING =============== 75609.1 LDB: =============== DONE WITH MIGRATION ================ 75609.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75609.5 LDB: Largest compute 2548 load 0.045565 is 13.8% of average load 0.330129 LDB: Average compute 0.012412 is 3.8% of average load 0.330129 LDB: TIME 75609.5 LOAD: AVG 0.330129 MAX 0.355892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75609.5 LOAD: AVG 0.330129 MAX 0.355892 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75609.5 LOAD: AVG 0.330129 MAX 0.34915 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75609.5 LDB: =============== DONE WITH MIGRATION ================ 75609.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46494000 -458.964 199.46 -10.0927 199.46 -59.6598 -259.48 -10.0927 -259.48 -300.634 GPRESSURE: 46494000 -516.03 287.943 30.0386 -2.26722 82.2422 -275.626 -45.066 -251.57 -289.201 PRESSAVG: 46494000 36.7134 4.66465 20.3007 4.66465 -73.975 10.7475 20.3007 10.7475 -22.6218 GPRESSAVG: 46494000 34.4684 7.01763 20.1751 4.26896 -73.2477 11.3594 19.847 10.9825 -23.0017 TIMING: 46494000 CPU: 75609.8, 0.00971826/step Wall: 75609.8, 0.00971826/step, 9.46451 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46494000 1850.5893 10497.3430 6881.9076 104.3848 -81273.8994 491.9512 0.0000 0.0000 24343.9207 -37103.8029 309.3657 -61447.7236 -36928.2447 310.1343 -273.0860 -240.9963 350643.0965 -19.9611 -20.5937 PRESSURE: 46494500 19.6227 -254.22 -131.997 -254.22 428.575 228.329 -131.997 228.329 70.0306 GPRESSURE: 46494500 -26.4559 -306.908 -125.279 -179.967 471.675 154.944 23.0459 28.1899 145.041 PRESSAVG: 46494500 -10.1707 6.7686 18.4092 6.7686 13.5095 13.4592 18.4092 13.4592 22.6505 GPRESSAVG: 46494500 -9.34844 7.83492 17.4255 8.76614 11.8629 13.3203 18.1173 13.5006 20.5215 TIMING: 46494500 CPU: 75614.6, 0.00964775/step Wall: 75614.6, 0.00964775/step, 9.3945 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46494500 1883.7075 10432.8935 6842.2958 95.6057 -81589.2384 525.7918 0.0000 0.0000 24433.4244 -37375.5197 310.5031 -61808.9441 -37197.6983 309.8359 172.7428 196.7535 348128.0542 8.6631 7.6787 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 -151.68 50.2519 108.712 50.2519 342.398 254.623 108.712 254.623 -554.991 GPRESSURE: 46495000 -168.22 -68.9458 40.4544 39.2049 278.169 184.448 -5.44512 179.436 -382.561 PRESSAVG: 46495000 -47.532 0.650855 42.9109 0.650855 56.548 -6.12048 42.9109 -6.12048 26.0541 GPRESSAVG: 46495000 -46.0443 0.950141 43.4866 0.968142 56.4601 -7.13554 43.6717 -4.20705 25.8325 TIMING: 46495000 CPU: 75619.5, 0.00968589/step Wall: 75619.5, 0.00968589/step, 9.43029 hours remaining, 3951.738281 MB of memory 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 1964.7912 10386.3588 6925.8373 103.1851 -81782.1060 724.0287 0.0000 0.0000 24168.0794 -37509.8254 307.1311 -61677.9048 -37325.2195 308.8692 -121.4243 -90.8706 350952.0833 11.6900 12.0827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46495000 LDB: ============= START OF LOAD BALANCING ============== 75624.6 LDB: ============== END OF LOAD BALANCING =============== 75624.6 LDB: =============== DONE WITH MIGRATION ================ 75624.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75624.9 LDB: Largest compute 2504 load 0.042440 is 12.9% of average load 0.329583 LDB: Average compute 0.012456 is 3.8% of average load 0.329583 LDB: TIME 75624.9 LOAD: AVG 0.329583 MAX 0.356826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75624.9 LOAD: AVG 0.329583 MAX 0.356826 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75624.9 LOAD: AVG 0.329583 MAX 0.348914 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75624.9 LDB: =============== DONE WITH MIGRATION ================ 75625 Info: useSync: 1 useProxySync: 0 PRESSURE: 46495500 -122.613 79.2002 67.7312 79.2002 -126.191 -134.775 67.7312 -134.775 93.7452 GPRESSURE: 46495500 -5.60906 -96.4117 76.4974 193.952 -97.4985 -57.932 29.0242 -93.8014 -2.44526 PRESSAVG: 46495500 -11.0899 -15.1178 14.4206 -15.1178 -47.0131 64.215 14.4206 64.215 -20.7588 GPRESSAVG: 46495500 -9.26963 -13.6556 15.0483 -14.0767 -47.0262 63.3899 12.8482 63.7136 -21.1261 TIMING: 46495500 CPU: 75624.3, 0.00966303/step Wall: 75624.3, 0.00966303/step, 9.40669 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46495500 1924.2613 10445.4358 6912.0633 83.2598 -81504.8647 545.1413 0.0000 0.0000 24236.7433 -37357.9599 308.0037 -61594.7032 -37173.8720 308.5069 -51.6864 -35.1843 350809.3232 -26.2873 -25.8073 PRESSURE: 46496000 -30.5885 -133.537 100.831 -133.537 -175.838 65.869 100.831 65.869 444.484 GPRESSURE: 46496000 -90.0117 -71.9139 171.273 -93.3284 -74.3028 40.6516 42.0999 -90.2527 422.332 PRESSAVG: 46496000 96.3516 -20.0123 6.99655 -20.0123 -52.3135 52.4618 6.99655 52.4618 -17.6194 GPRESSAVG: 46496000 95.3535 -19.6691 6.07039 -17.3952 -51.7571 51.7566 6.6098 52.1293 -16.8494 TIMING: 46496000 CPU: 75629.2, 0.00970933/step Wall: 75629.2, 0.00970933/step, 9.45041 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46496000 1837.6684 10494.0551 6893.2348 88.0523 -81687.4674 729.5327 0.0000 0.0000 24296.9896 -37347.9345 308.7693 -61644.9241 -37175.5873 308.7221 79.3525 86.0060 351122.9445 8.8063 8.9156 PRESSURE: 46496500 -270.984 -161.456 -188.652 -161.456 6.3205 138.109 -188.652 138.109 -291.804 GPRESSURE: 46496500 -260.577 -162.923 -373.093 94.3645 3.91844 217.888 -25.2787 112.802 -223.465 PRESSAVG: 46496500 62.5133 5.17791 -22.6378 5.17791 -117.91 1.93004 -22.6378 1.93004 -7.84484 GPRESSAVG: 46496500 61.9159 5.51738 -22.03 5.05669 -116.998 2.86017 -24.866 3.15014 -8.27705 TIMING: 46496500 CPU: 75634, 0.00966345/step Wall: 75634, 0.00966344/step, 9.40441 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46496500 1941.4180 10291.3957 6891.3561 87.9325 -81207.4539 537.0418 0.0000 0.0000 24325.2351 -37133.0748 309.1283 -61458.3099 -36953.0438 309.0398 -185.4891 -160.0412 352234.4051 -21.0805 -21.1197 LDB: ============= START OF LOAD BALANCING ============== 75640 LDB: ============== END OF LOAD BALANCING =============== 75640 LDB: =============== DONE WITH MIGRATION ================ 75640 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75640.4 LDB: Largest compute 2527 load 0.045209 is 13.7% of average load 0.328978 LDB: Average compute 0.012450 is 3.8% of average load 0.328978 LDB: TIME 75640.4 LOAD: AVG 0.328978 MAX 0.358266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75640.4 LOAD: AVG 0.328978 MAX 0.358266 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75640.4 LOAD: AVG 0.328978 MAX 0.345674 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75640.4 LDB: =============== DONE WITH MIGRATION ================ 75640.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46497000 596.23 -113.212 60.7469 -113.212 -19.6722 102.066 60.7469 102.066 213.144 GPRESSURE: 46497000 652.071 -37.4972 -147.953 -299.744 52.7446 93.7272 30.6459 160.343 63.136 PRESSAVG: 46497000 10.705 -55.2695 -52.859 -55.2695 -41.0993 12.1905 -52.859 12.1905 -3.4393 GPRESSAVG: 46497000 10.0928 -54.5083 -53.3831 -54.7417 -39.6143 12.6019 -52.8362 12.9995 -4.74725 TIMING: 46497000 CPU: 75638.8, 0.00965965/step Wall: 75638.8, 0.00965965/step, 9.39937 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46497000 1902.9496 10385.3522 6891.3354 84.5721 -81328.7481 726.1704 0.0000 0.0000 24378.8445 -36959.5240 309.8095 -61338.3685 -36772.8225 310.0392 263.2340 255.9838 351765.7905 -11.2779 -11.4229 PRESSURE: 46497500 127.584 219.039 -164.588 219.039 -410.271 138.248 -164.588 138.248 215.303 GPRESSURE: 46497500 299.549 231.744 -169.106 -13.3176 -486.188 143.581 -114.549 69.4655 238.347 PRESSAVG: 46497500 46.6067 -20.9745 -29.4564 -20.9745 -35.5089 33.6766 -29.4564 33.6766 -17.1721 GPRESSAVG: 46497500 47.4404 -23.1049 -31.027 -19.3319 -34.9613 33.3993 -30.4681 35.5452 -16.7432 TIMING: 46497500 CPU: 75643.7, 0.00966858/step Wall: 75643.7, 0.00966858/step, 9.40672 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46497500 1899.7383 10302.8778 6913.3336 94.2499 -81340.2053 404.5037 0.0000 0.0000 24347.9172 -37377.5848 309.4165 -61725.5020 -37196.0991 310.1831 -22.4612 17.2359 351055.3740 -2.0248 -1.4213 PRESSURE: 46498000 -161.19 52.5777 161.296 52.5777 27.9711 22.7043 161.296 22.7043 404.499 GPRESSURE: 46498000 95.4649 11.4625 464.432 -112.581 52.7521 68.6752 61.9864 -50.5721 213.55 PRESSAVG: 46498000 36.4904 -16.1641 16.9886 -16.1641 -32.8529 31.054 16.9886 31.054 -9.98835 GPRESSAVG: 46498000 34.7973 -13.8432 17.8995 -15.1408 -33.4131 32.5141 16.8222 29.1176 -9.60712 TIMING: 46498000 CPU: 75648.5, 0.00961324/step Wall: 75648.5, 0.00961324/step, 9.35154 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46498000 1916.9630 10369.9216 6945.7835 87.3939 -81534.6490 671.2747 0.0000 0.0000 24571.1098 -36972.2025 312.2529 -61543.3124 -36796.7425 309.7576 90.4265 120.5890 350791.1369 -2.1170 -2.7410 PRESSURE: 46498500 -34.1371 166.579 104.759 166.579 1.65293 221.474 104.759 221.474 71.7562 GPRESSURE: 46498500 -27.8126 257.034 77.7344 248.43 -4.3926 135.649 26.6443 320.176 152.586 PRESSAVG: 46498500 -7.48771 -24.2811 6.38736 -24.2811 28.8932 30.8738 6.38736 30.8738 -8.55507 GPRESSAVG: 46498500 -5.85028 -24.7025 6.8431 -23.4358 27.9583 30.9782 3.48261 32.1609 -8.12888 TIMING: 46498500 CPU: 75653.3, 0.00968795/step Wall: 75653.3, 0.00968795/step, 9.42288 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46498500 1916.7543 10409.1771 6911.0970 86.1666 -81453.3660 779.1940 0.0000 0.0000 24399.2824 -36951.6945 310.0693 -61350.9770 -36772.5833 310.5124 13.0907 40.1269 351002.4060 4.2835 4.6597 LDB: ============= START OF LOAD BALANCING ============== 75655.5 LDB: ============== END OF LOAD BALANCING =============== 75655.5 LDB: =============== DONE WITH MIGRATION ================ 75655.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75655.9 LDB: Largest compute 2527 load 0.042792 is 13.0% of average load 0.329069 LDB: Average compute 0.012392 is 3.8% of average load 0.329069 LDB: TIME 75655.9 LOAD: AVG 0.329069 MAX 0.349799 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75655.9 LOAD: AVG 0.329069 MAX 0.349799 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75655.9 LOAD: AVG 0.329069 MAX 0.346797 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75655.9 LDB: =============== DONE WITH MIGRATION ================ 75655.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46499000 -368.704 325.167 192.886 325.167 -503.3 -9.75985 192.886 -9.75985 79.7779 GPRESSURE: 46499000 -606.211 419.557 149.203 279.235 -274.438 -32.4834 168.437 -75.0626 165.519 PRESSAVG: 46499000 -11.7657 36.9436 -31.7664 36.9436 -41.0224 25.1369 -31.7664 25.1369 0.896475 GPRESSAVG: 46499000 -13.5149 35.1239 -31.6584 37.2699 -41.242 25.5642 -30.0228 21.7814 -0.0683232 TIMING: 46499000 CPU: 75658.1, 0.00960937/step Wall: 75658.1, 0.00960937/step, 9.34512 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46499000 1907.7125 10462.3290 6861.2481 95.3199 -81053.3123 440.7246 0.0000 0.0000 24440.4177 -36845.5604 310.5920 -61285.9782 -36674.7224 310.9013 -264.0755 -238.3769 351618.7537 -17.2972 -18.2751 PRESSURE: 46499500 253.892 64.0709 65.3857 64.0709 -131.83 -241.9 65.3857 -241.9 150.251 GPRESSURE: 46499500 247.861 117.857 135.8 80.4885 -33.3661 -137.841 -10.6366 -258.822 76.0723 PRESSAVG: 46499500 67.1279 -16.1255 -31.5088 -16.1255 -93.7227 22.0339 -31.5088 22.0339 -16.2908 GPRESSAVG: 46499500 67.6509 -17.3899 -31.4705 -16.1478 -94.4802 21.5041 -31.3453 23.0918 -18.132 TIMING: 46499500 CPU: 75663, 0.00967797/step Wall: 75663, 0.00967797/step, 9.41048 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46499500 1912.8294 10401.9720 6839.2173 94.4326 -81179.2394 628.7622 0.0000 0.0000 24666.8680 -36635.1579 313.4698 -61302.0259 -36454.2748 311.1562 90.7712 96.8559 349894.4951 -14.2952 -14.9871 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 135.134 59.0289 88.9956 59.0289 -570.583 -380.247 88.9956 -380.247 -59.8271 GPRESSURE: 46500000 221.235 46.9082 139.295 327.525 -591.495 -165.435 -78.015 -390.751 -120.497 PRESSAVG: 46500000 -3.4466 -15.7664 -29.9352 -15.7664 1.86053 15.562 -29.9352 15.562 -5.89077 GPRESSAVG: 46500000 -3.1243 -15.3548 -28.9475 -14.5268 -0.276098 15.2705 -30.6385 15.052 -5.30761 TIMING: 46500000 CPU: 75667.8, 0.00963118/step Wall: 75667.8, 0.00963118/step, 9.36365 hours remaining, 3951.738281 MB of memory 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 1896.5431 10583.7888 6895.1089 81.4829 -81426.6816 673.6336 0.0000 0.0000 24557.9362 -36738.1881 312.0854 -61296.1243 -36562.1121 312.4457 -165.0920 -163.5857 351592.7525 -2.4923 -2.9027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500000 LDB: ============= START OF LOAD BALANCING ============== 75670.9 LDB: ============== END OF LOAD BALANCING =============== 75670.9 LDB: =============== DONE WITH MIGRATION ================ 75670.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75671.3 LDB: Largest compute 2504 load 0.044487 is 13.5% of average load 0.329680 LDB: Average compute 0.012457 is 3.8% of average load 0.329680 LDB: TIME 75671.3 LOAD: AVG 0.32968 MAX 0.355007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75671.3 LOAD: AVG 0.32968 MAX 0.355007 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75671.3 LOAD: AVG 0.32968 MAX 0.348636 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75671.3 LDB: =============== DONE WITH MIGRATION ================ 75671.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46500500 213.886 -92.8379 -162.752 -92.8379 693.616 101.796 -162.752 101.796 406.11 GPRESSURE: 46500500 360.557 -2.80998 -138.814 -15.603 652.271 17.4444 -253.385 -45.1376 312.716 PRESSAVG: 46500500 49.5187 1.86497 -11.2051 1.86497 0.428862 -6.49071 -11.2051 -6.49071 -13.5441 GPRESSAVG: 46500500 49.4837 4.06418 -10.543 2.47852 -0.949213 -6.52195 -12.9938 -6.03338 -13.0231 TIMING: 46500500 CPU: 75672.6, 0.00970312/step Wall: 75672.6, 0.00970312/step, 9.43224 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46500500 1870.5091 10551.0633 6896.5197 90.6415 -81580.2062 786.5497 0.0000 0.0000 24549.5571 -36835.3658 311.9790 -61384.9228 -36658.7421 312.3492 437.8706 441.8478 350481.8497 12.1345 11.8371 PRESSURE: 46501000 268.161 -347.456 -420.669 -347.456 -112.646 -58.1295 -420.669 -58.1295 -147.757 GPRESSURE: 46501000 158.484 -277.058 -559.342 -338.991 22.0888 -90.1905 -413.703 -124.268 -130.254 PRESSAVG: 46501000 43.6223 -14.6797 -4.77798 -14.6797 -51.3511 -16.9147 -4.77798 -16.9147 -8.09566 GPRESSAVG: 46501000 43.5934 -15.7632 -2.50455 -13.9542 -49.6204 -15.7386 -2.95603 -14.9083 -8.99047 TIMING: 46501000 CPU: 75677.5, 0.00966627/step Wall: 75677.5, 0.00966627/step, 9.39508 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46501000 1932.3531 10373.8141 6892.6767 88.8078 -81153.1658 596.9423 0.0000 0.0000 24500.4478 -36768.1240 311.3549 -61268.5718 -36590.6050 311.5632 2.5860 16.7729 352816.3797 -5.2748 -5.0058 PRESSURE: 46501500 255.719 150.001 91.1375 150.001 499.262 -55.048 91.1375 -55.048 225.638 GPRESSURE: 46501500 200.666 186.608 -32.9225 -31.4121 455.731 103.038 134.861 -200.924 358.557 PRESSAVG: 46501500 56.7727 3.32517 5.06553 3.32517 -42.5684 -23.8813 5.06553 -23.8813 -22.0185 GPRESSAVG: 46501500 56.4692 1.53692 3.04699 2.05694 -43.7771 -22.0745 5.83314 -24.5638 -22.422 TIMING: 46501500 CPU: 75682.3, 0.00967335/step Wall: 75682.3, 0.00967335/step, 9.40061 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46501500 1915.7905 10586.8399 6895.1126 88.8995 -81467.9198 612.6188 0.0000 0.0000 24637.2278 -36731.4306 313.0931 -61368.6584 -36551.8183 311.9341 326.8732 338.3180 349365.1540 -2.6047 -3.2433 LDB: ============= START OF LOAD BALANCING ============== 75686.4 LDB: ============== END OF LOAD BALANCING =============== 75686.4 LDB: =============== DONE WITH MIGRATION ================ 75686.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75686.8 LDB: Largest compute 2527 load 0.047242 is 14.3% of average load 0.329503 LDB: Average compute 0.012466 is 3.8% of average load 0.329503 LDB: TIME 75686.8 LOAD: AVG 0.329503 MAX 0.356719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75686.8 LOAD: AVG 0.329503 MAX 0.356719 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75686.8 LOAD: AVG 0.329503 MAX 0.348775 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75686.8 LDB: =============== DONE WITH MIGRATION ================ 75686.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46502000 137.487 7.59921 -229.217 7.59921 -22.0913 -335.357 -229.217 -335.357 -231.605 GPRESSURE: 46502000 70.3637 127.774 -153.682 -55.6959 54.7607 -303.488 -159.894 -187.774 -171.745 PRESSAVG: 46502000 57.962 39.4175 -31.1048 39.4175 -18.616 67.2145 -31.1048 67.2145 22.5886 GPRESSAVG: 46502000 59.0595 38.4463 -30.1779 39.252 -17.7872 67.0264 -32.0191 68.0516 22.6222 TIMING: 46502000 CPU: 75687.1, 0.00970228/step Wall: 75687.1, 0.00970228/step, 9.42738 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46502000 1918.0102 10515.9164 6884.3356 81.0100 -81679.4235 620.5663 0.0000 0.0000 24618.0697 -37041.5153 312.8496 -61659.5850 -36856.7722 311.6750 -38.7363 -15.5401 349587.9263 20.6449 21.2982 PRESSURE: 46502500 -78.6199 -323.605 77.7833 -323.605 24.6665 -251.072 77.7833 -251.072 -230.293 GPRESSURE: 46502500 -65.6792 -205.794 76.1895 -230.272 32.2417 -151.639 178.211 -302.356 -197.181 PRESSAVG: 46502500 -22.6617 -16.9672 -84.035 -16.9672 12.1763 -27.3202 -84.035 -27.3202 29.1015 GPRESSAVG: 46502500 -22.5075 -15.5729 -84.0082 -15.5597 9.9875 -26.3483 -84.472 -28.5814 27.8111 TIMING: 46502500 CPU: 75692, 0.00966153/step Wall: 75692, 0.00966153/step, 9.38645 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46502500 1903.6725 10357.4639 6873.3879 85.0322 -81365.8793 685.0193 0.0000 0.0000 24277.5681 -37183.7354 308.5225 -61461.3035 -37012.3002 309.6510 -94.7489 -76.8728 351321.8498 6.2054 5.0970 PRESSURE: 46503000 -883.165 -479.873 -132.2 -479.873 -690.309 -32.0037 -132.2 -32.0037 -719.371 GPRESSURE: 46503000 -865.73 -387.897 -72.5504 -461.184 -663.097 19.0831 -80.691 -111.838 -674.462 PRESSAVG: 46503000 11.9256 13.597 -14.2837 13.597 -7.3247 -52.6782 -14.2837 -52.6782 11.0593 GPRESSAVG: 46503000 12.0693 12.1724 -15.3794 12.59 -7.80276 -52.0406 -15.0381 -53.9968 11.5742 TIMING: 46503000 CPU: 75696.8, 0.00968118/step Wall: 75696.8, 0.00968118/step, 9.40419 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46503000 1942.5824 10407.8176 6897.5124 95.8576 -81397.4842 521.8432 0.0000 0.0000 24364.3882 -37167.4829 309.6258 -61531.8711 -36990.6345 310.1406 -764.2816 -734.4300 350862.4046 5.2201 5.2802 LDB: ============= START OF LOAD BALANCING ============== 75701.9 LDB: ============== END OF LOAD BALANCING =============== 75701.9 LDB: =============== DONE WITH MIGRATION ================ 75701.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75702.3 LDB: Largest compute 2503 load 0.044833 is 13.5% of average load 0.331376 LDB: Average compute 0.012476 is 3.8% of average load 0.331376 LDB: TIME 75702.3 LOAD: AVG 0.331376 MAX 0.356722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75702.3 LOAD: AVG 0.331376 MAX 0.356722 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75702.3 LOAD: AVG 0.331376 MAX 0.350501 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75702.3 LDB: =============== DONE WITH MIGRATION ================ 75702.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46503500 -251.47 -196.562 -10.5026 -196.562 8.90825 213.746 -10.5026 213.746 45.7648 GPRESSURE: 46503500 -372.817 -164.891 -18.6119 -105.976 45.3876 187.947 62.9217 349.793 130.812 PRESSAVG: 46503500 -5.973 29.0585 -15.1416 29.0585 -19.9908 -27.9861 -15.1416 -27.9861 -36.0627 GPRESSAVG: 46503500 -3.79309 29.2757 -15.307 27.6787 -18.8878 -28.3848 -12.8268 -25.8031 -38.1379 TIMING: 46503500 CPU: 75701.7, 0.00975431/step Wall: 75701.7, 0.00975431/step, 9.47388 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46503500 1903.6498 10343.7084 6892.2077 102.8273 -81494.9254 596.7808 0.0000 0.0000 24228.9783 -37426.7732 307.9050 -61655.7514 -37243.1943 309.3420 -65.5989 -65.5392 350331.9817 -20.6755 -20.2729 PRESSURE: 46504000 -225.988 -275.899 140.284 -275.899 106.994 -272.171 140.284 -272.171 409.866 GPRESSURE: 46504000 5.46039 -266.647 199.907 -348.591 -70.0299 -276.184 170.568 -154.445 389.096 PRESSAVG: 46504000 -0.717771 13.8254 60.3443 13.8254 15.993 -7.11199 60.3443 -7.11199 -11.381 GPRESSAVG: 46504000 -0.348716 13.3446 59.9196 14.1415 14.4515 -6.08895 59.1347 -6.3823 -10.6831 TIMING: 46504000 CPU: 75706.5, 0.00967008/step Wall: 75706.5, 0.00967008/step, 9.39072 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46504000 1876.4474 10446.3226 6887.8277 89.4139 -81454.8959 469.8414 0.0000 0.0000 24381.6118 -37303.4311 309.8447 -61685.0429 -37127.6079 309.0269 96.9574 108.1757 350583.0945 1.2981 1.1399 PRESSURE: 46504500 -366.623 274.316 32.202 274.316 -119.814 89.2016 32.202 89.2016 664.909 GPRESSURE: 46504500 -368.161 105.591 -64.4605 68.6345 11.3475 186.243 126.071 -76.8413 567.664 PRESSAVG: 46504500 -11.4456 0.893393 16.4905 0.893393 -2.57142 -25.2792 16.4905 -25.2792 35.8389 GPRESSAVG: 46504500 -11.6666 0.580705 16.5722 0.850317 -3.33598 -23.9728 15.5657 -28.5725 34.8076 TIMING: 46504500 CPU: 75711.4, 0.00966886/step Wall: 75711.4, 0.00966886/step, 9.3882 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46504500 1919.3441 10362.5332 6884.6660 102.4181 -81168.7671 428.1144 0.0000 0.0000 24204.4261 -37267.2653 307.5930 -61471.6914 -37088.9905 308.8021 59.4906 70.2836 350708.2087 7.2740 6.6017 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 2504 load 0.043586 is 13.2% of average load 0.330936 LDB: Average compute 0.012515 is 3.8% of average load 0.330936 LDB: TIME 75717.8 LOAD: AVG 0.330936 MAX 0.35919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75717.8 LOAD: AVG 0.330936 MAX 0.35919 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75717.8 LOAD: AVG 0.330936 MAX 0.350566 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75717.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75717.8 WRITING COORDINATES TO DCD FILE AT STEP 46505000 WRITING COORDINATES TO RESTART FILE AT STEP 46505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46505000 94.1187 18.7686 206.699 18.7686 -406.006 -126.454 206.699 -126.454 -238.413 GPRESSURE: 46505000 74.4959 -77.4649 206.812 37.8547 -154.477 -258.937 86.1396 -34.5832 -355.859 PRESSAVG: 46505000 -47.0685 41.479 19.6792 41.479 32.7594 -21.3085 19.6792 -21.3085 -35.4693 GPRESSAVG: 46505000 -46.9537 42.605 20.0549 41.3816 34.2936 -22.2653 19.0382 -17.794 -35.5531 TIMING: 46505000 CPU: 75716.2, 0.00977796/step Wall: 75716.2, 0.00977796/step, 9.49277 hours remaining, 3951.738281 MB of memory 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 1897.6297 10339.3535 6866.8859 98.1506 -81505.3905 522.5472 0.0000 0.0000 24059.7110 -37721.1125 305.7539 -61780.8235 -37559.0641 307.8723 -183.4335 -145.2801 349411.2995 -16.5928 -16.0710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46505000 PRESSURE: 46505500 -61.158 124.271 -218.631 124.271 -142.423 -104.035 -218.631 -104.035 -384.699 GPRESSURE: 46505500 -168.831 -41.1186 -242.733 -119.809 -51.5471 2.20245 -108 32.0515 -415.397 PRESSAVG: 46505500 -15.9656 16.3523 4.74982 16.3523 10.2803 41.8398 4.74982 41.8398 30.0929 GPRESSAVG: 46505500 -16.2707 17.1645 4.11012 16.6507 10.1697 41.1675 4.76902 40.3476 28.8737 TIMING: 46505500 CPU: 75721.1, 0.0097318/step Wall: 75721.1, 0.0097318/step, 9.4466 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46505500 1898.5141 10492.8580 6882.3964 74.2968 -81739.0936 722.4249 0.0000 0.0000 24306.1338 -37362.4696 308.8855 -61668.6034 -37185.9383 308.5096 -196.0933 -211.9251 349143.4979 8.1359 7.5909 PRESSURE: 46506000 -352.423 312.96 34.6975 312.96 -404.948 -82.0742 34.6975 -82.0742 -199.935 GPRESSURE: 46506000 -96.1838 175.438 -12.5127 321.431 -475.979 -75.3653 217.563 -7.06264 -309.54 PRESSAVG: 46506000 -10.3429 13.6973 23.106 13.6973 -14.0716 -45.7278 23.106 -45.7278 19.6773 GPRESSAVG: 46506000 -8.75731 13.7826 25.0783 13.2525 -14.1825 -45.2356 23.8654 -44.6638 20.5158 TIMING: 46506000 CPU: 75726, 0.00979907/step Wall: 75726, 0.00979907/step, 9.51054 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46506000 1874.7099 10522.0963 6872.7970 84.6413 -81529.2243 399.8646 0.0000 0.0000 24444.6630 -37330.4523 310.6460 -61775.1153 -37154.0780 309.7676 -319.1022 -293.9009 349560.3272 -1.5790 -0.8080 PRESSURE: 46506500 -235.242 453.995 -170.678 453.995 -282.348 281.123 -170.678 281.123 206.821 GPRESSURE: 46506500 -155.451 498.853 -256.125 391.751 -237.048 308.762 -58.512 86.807 116.672 PRESSAVG: 46506500 35.861 5.27285 -5.68419 5.27285 1.12151 -8.16986 -5.68419 -8.16986 -9.70601 GPRESSAVG: 46506500 33.2815 5.94369 -5.97341 6.09487 2.8608 -8.37535 -4.89265 -8.25745 -10.5041 TIMING: 46506500 CPU: 75730.9, 0.00982261/step Wall: 75730.9, 0.00982261/step, 9.53202 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46506500 1911.3893 10590.6498 6832.8413 85.9418 -81054.8556 241.7306 0.0000 0.0000 24238.5899 -37153.7128 308.0272 -61392.3027 -36982.5026 309.7510 -103.5896 -91.9425 350857.3371 9.0922 8.5461 LDB: ============= START OF LOAD BALANCING ============== 75733.1 LDB: ============== END OF LOAD BALANCING =============== 75733.1 LDB: =============== DONE WITH MIGRATION ================ 75733.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75733.5 LDB: Largest compute 107 load 0.043306 is 13.2% of average load 0.329321 LDB: Average compute 0.012473 is 3.8% of average load 0.329321 LDB: TIME 75733.5 LOAD: AVG 0.329321 MAX 0.360324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75733.5 LOAD: AVG 0.329321 MAX 0.360324 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75733.5 LOAD: AVG 0.329321 MAX 0.346787 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75733.5 LDB: =============== DONE WITH MIGRATION ================ 75733.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46507000 46.9967 46.6052 -139.078 46.6052 296.327 -217.233 -139.078 -217.233 -123.834 GPRESSURE: 46507000 97.6842 40.6575 42.6445 -37.965 162.763 -212.349 35.6309 -249.793 43.295 PRESSAVG: 46507000 -7.28557 -31.0714 -1.15302 -31.0714 24.0152 -26.0312 -1.15302 -26.0312 -13.4769 GPRESSAVG: 46507000 -7.88616 -30.026 1.93654 -30.433 22.9952 -25.0272 -1.92682 -26.1363 -14.1964 TIMING: 46507000 CPU: 75735.8, 0.00975265/step Wall: 75735.8, 0.00975265/step, 9.46278 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46507000 1913.9066 10415.7091 6868.3725 91.5198 -81478.2049 626.0985 0.0000 0.0000 24462.2193 -37100.3791 310.8691 -61562.5984 -36918.1804 309.8779 73.1632 101.2472 349545.8672 1.0843 0.3042 PRESSURE: 46507500 -748.054 -53.7283 219.355 -53.7283 71.8849 62.8391 219.355 62.8391 -779.063 GPRESSURE: 46507500 -659.587 -66.4521 181.104 -273.746 54.9723 14.18 328.655 22.7294 -764.789 PRESSAVG: 46507500 -51.1375 42.6435 27.2821 42.6435 26.8112 -71.231 27.2821 -71.231 -2.71849 GPRESSAVG: 46507500 -52.7647 43.4861 25.7574 41.8144 27.1129 -71.3934 25.4628 -70.9125 -2.64358 TIMING: 46507500 CPU: 75740.6, 0.00968628/step Wall: 75740.6, 0.00968628/step, 9.39704 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46507500 1957.4250 10328.0163 6909.7982 102.9600 -81259.3494 383.8605 0.0000 0.0000 24371.4673 -37205.8221 309.7158 -61577.2895 -37019.4421 309.7125 -485.0773 -456.4677 350612.4435 -9.0149 -9.4318 PRESSURE: 46508000 -76.2358 11.081 -318.418 11.081 -750.895 -153.099 -318.418 -153.099 156.587 GPRESSURE: 46508000 -189.986 -26.3822 -328.38 -94.6215 -609.019 -199.942 -118.67 -71.1087 229.262 PRESSAVG: 46508000 -85.5949 11.3084 -25.7908 11.3084 53.7258 -42.4229 -25.7908 -42.4229 41.7365 GPRESSAVG: 46508000 -85.8311 11.6938 -25.4418 10.201 52.4643 -41.7984 -24.0881 -43.3912 41.3648 TIMING: 46508000 CPU: 75745.5, 0.00977536/step Wall: 75745.5, 0.00977536/step, 9.4821 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46508000 1862.8508 10490.2625 6924.0441 85.2009 -81478.5543 683.2289 0.0000 0.0000 24374.3943 -37058.5727 309.7530 -61432.9671 -36883.5602 309.3919 -223.5146 -189.9144 349569.0953 3.2891 2.6660 LDB: ============= START OF LOAD BALANCING ============== 75748.7 LDB: ============== END OF LOAD BALANCING =============== 75748.7 LDB: =============== DONE WITH MIGRATION ================ 75748.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75749.1 LDB: Largest compute 78 load 0.043632 is 13.1% of average load 0.332089 LDB: Average compute 0.012461 is 3.8% of average load 0.332089 LDB: TIME 75749.1 LOAD: AVG 0.332089 MAX 0.35882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75749.1 LOAD: AVG 0.332089 MAX 0.35882 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75749.1 LOAD: AVG 0.332089 MAX 0.350312 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75749.1 LDB: =============== DONE WITH MIGRATION ================ 75749.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46508500 514.762 380.585 -285.559 380.585 168.786 28.2626 -285.559 28.2626 207.571 GPRESSURE: 46508500 479.869 167.146 -445.672 429.387 103.125 46.1288 -206.359 61.3113 376.846 PRESSAVG: 46508500 74.9189 -32.087 -9.68076 -32.087 -23.2552 -75.7158 -9.68076 -75.7158 6.01912 GPRESSAVG: 46508500 74.9653 -32.347 -8.75915 -32.5348 -22.4878 -74.5191 -10.1246 -76.1928 6.16606 TIMING: 46508500 CPU: 75750.4, 0.0097441/step Wall: 75750.4, 0.0097441/step, 9.45042 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46508500 1898.7834 10475.0261 6896.1171 81.6049 -81622.6204 747.1434 0.0000 0.0000 24286.2047 -37237.7408 308.6322 -61523.9455 -37064.4347 310.3333 297.0398 319.9468 349742.0461 19.2276 19.5478 PRESSURE: 46509000 -504.38 250.407 -52.0792 250.407 -421.995 -143.071 -52.0792 -143.071 -48.9518 GPRESSURE: 46509000 -457.501 195.028 14.2545 202.426 -305.802 -104.614 -102.174 -34.5985 -119.691 PRESSAVG: 46509000 19.9152 -4.87711 35.6938 -4.87711 31.5828 20.316 35.6938 20.316 3.81597 GPRESSAVG: 46509000 18.3999 -4.85938 33.2734 -7.32929 30.598 20.614 38.2304 21.2826 3.2322 TIMING: 46509000 CPU: 75755.3, 0.00973248/step Wall: 75755.3, 0.00973248/step, 9.4378 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46509000 1893.0426 10416.9030 6902.8319 89.2153 -81096.6142 225.9591 0.0000 0.0000 24551.7863 -37016.8758 312.0073 -61568.6621 -36831.0523 310.1067 -325.1089 -294.3314 351110.7372 18.4380 17.4100 PRESSURE: 46509500 -458.931 -8.06577 174.802 -8.06577 -731.789 47.3766 174.802 47.3766 -790.29 GPRESSURE: 46509500 -381.871 72.0166 21.7278 -117.614 -755.163 -80.4119 194.745 132.225 -793.461 PRESSAVG: 46509500 -25.1426 -30.8974 -47.9027 -30.8974 26.6522 -39.352 -47.9027 -39.352 -0.468069 GPRESSAVG: 46509500 -24.2727 -32.0768 -48.5555 -30.4688 26.0635 -41.1291 -48.8812 -38.412 -0.559329 TIMING: 46509500 CPU: 75760.1, 0.00963002/step Wall: 75760.1, 0.00963002/step, 9.33711 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46509500 1977.9077 10545.4319 6933.2429 91.3719 -81323.6986 427.7856 0.0000 0.0000 24210.2423 -37137.7163 307.6669 -61347.9587 -36955.2253 310.4235 -660.3369 -643.4981 349892.1209 0.3472 0.4105 LDB: ============= START OF LOAD BALANCING ============== 75764.2 LDB: ============== END OF LOAD BALANCING =============== 75764.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75764.2 LDB: ============= START OF LOAD BALANCING ============== 75764.6 LDB: Largest compute 132 load 0.043904 is 13.2% of average load 0.331791 LDB: Average compute 0.012493 is 3.8% of average load 0.331791 LDB: TIME 75764.6 LOAD: AVG 0.331791 MAX 0.356167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75764.6 LOAD: AVG 0.331791 MAX 0.356167 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75764.6 LOAD: AVG 0.331791 MAX 0.350898 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75764.6 LDB: =============== DONE WITH MIGRATION ================ 75764.6 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 24.0638 14.0466 -192.068 14.0466 -16.7314 -68.1196 -192.068 -68.1196 40.8774 GPRESSURE: 46510000 159.872 -15.1561 -259.135 -107.779 -69.8942 -206.581 -39.034 185.807 -18.9404 PRESSAVG: 46510000 40.1382 -58.6433 -39.2776 -58.6433 -45.0534 -61.3447 -39.2776 -61.3447 8.56258 GPRESSAVG: 46510000 39.6766 -57.7841 -38.6691 -56.9719 -44.6599 -60.5932 -38.6278 -61.853 7.98823 TIMING: 46510000 CPU: 75764.9, 0.00972771/step Wall: 75764.9, 0.0097277/step, 9.43047 hours remaining, 3951.738281 MB of memory 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 1909.2499 10438.0423 6901.7707 85.4215 -81501.0213 565.4495 0.0000 0.0000 24453.6464 -37147.4411 310.7601 -61601.0875 -36976.2115 310.0874 16.0700 23.6793 349395.5867 1.2158 1.0016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46510000 PRESSURE: 46510500 -244.032 -118.512 366.904 -118.512 -427.724 -318.199 366.904 -318.199 -119.504 GPRESSURE: 46510500 -159.495 -242.256 324.472 -18.7517 -376.428 -289.616 346.494 -382.547 -140.577 PRESSAVG: 46510500 79.2915 -67.4647 -23.9565 -67.4647 -61.7429 -47.7942 -23.9565 -47.7942 1.68205 GPRESSAVG: 46510500 79.7043 -70.0735 -23.9157 -66.4791 -63.2288 -47.8956 -22.6703 -47.3158 1.40594 TIMING: 46510500 CPU: 75769.8, 0.00973554/step Wall: 75769.8, 0.00973554/step, 9.43672 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46510500 1909.6568 10498.7429 6830.7612 93.0409 -81540.7057 569.8198 0.0000 0.0000 24233.1044 -37405.5796 307.9574 -61638.6841 -37233.8086 310.0010 -263.7534 -225.5003 348300.8816 6.4102 5.9605 PRESSURE: 46511000 -206.938 161.694 329.508 161.694 -692.587 127.553 329.508 127.553 -338.01 GPRESSURE: 46511000 -283.005 252.286 252.04 123.712 -569.953 105.854 251.997 95.311 -239.167 PRESSAVG: 46511000 18.2798 48.8265 -2.19614 48.8265 -13.8652 4.87372 -2.19614 4.87372 6.8488 GPRESSAVG: 46511000 18.2856 49.4736 -0.806453 49.4252 -14.8424 4.24167 -2.3292 6.74825 7.42674 TIMING: 46511000 CPU: 75774.7, 0.00979525/step Wall: 75774.7, 0.00979525/step, 9.49323 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46511000 1930.3744 10280.4141 6867.6540 89.4318 -81570.5977 547.6556 0.0000 0.0000 24331.8911 -37523.1767 309.2128 -61855.0678 -37350.7423 308.4328 -412.5117 -364.0417 351396.7680 3.7545 3.6233 LDB: ============= START OF LOAD BALANCING ============== 75779.9 LDB: ============== END OF LOAD BALANCING =============== 75779.9 LDB: =============== DONE WITH MIGRATION ================ 75779.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75780.2 LDB: Largest compute 78 load 0.042439 is 12.9% of average load 0.329029 LDB: Average compute 0.012454 is 3.8% of average load 0.329029 LDB: TIME 75780.2 LOAD: AVG 0.329029 MAX 0.355118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75780.2 LOAD: AVG 0.329029 MAX 0.355118 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75780.2 LOAD: AVG 0.329029 MAX 0.34839 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75780.2 LDB: =============== DONE WITH MIGRATION ================ 75780.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46511500 -445.135 86.0325 -11.1451 86.0325 -220.198 -31.6798 -11.1451 -31.6798 -20.3544 GPRESSURE: 46511500 -398.398 -54.7785 -43.6762 -28.0264 -158.166 -42.8335 -38.3759 -8.39078 -30.2229 PRESSAVG: 46511500 -11.5914 52.4115 46.6227 52.4115 15.6476 27.528 46.6227 27.528 7.15311 GPRESSAVG: 46511500 -11.7358 54.1076 46.7883 48.8542 15.4078 28.6833 45.0461 24.9368 6.6365 TIMING: 46511500 CPU: 75779.6, 0.00977478/step Wall: 75779.6, 0.00977478/step, 9.47203 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46511500 1883.8944 10464.0514 6867.1390 90.5428 -81781.7232 663.5528 0.0000 0.0000 24344.0088 -37468.5340 309.3668 -61812.5428 -37292.4459 308.2173 -228.5626 -195.5955 351070.4232 3.7364 3.4362 PRESSURE: 46512000 200.72 -164.59 329.423 -164.59 664.796 -358.167 329.423 -358.167 364.061 GPRESSURE: 46512000 211.717 -89.8277 222.128 -259.649 676.187 -281.961 463.369 -231.422 388.414 PRESSAVG: 46512000 -31.8239 10.9454 42.6663 10.9454 -38.554 -19.0012 42.6663 -19.0012 0.85208 GPRESSAVG: 46512000 -32.2458 10.0322 41.4553 12.1569 -39.2689 -20.4308 42.3368 -18.8423 -0.800053 TIMING: 46512000 CPU: 75784.5, 0.00972147/step Wall: 75784.5, 0.00972146/step, 9.41902 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46512000 1857.1083 10408.5604 6901.9955 89.3397 -81880.6439 822.9671 0.0000 0.0000 24293.2040 -37507.4688 308.7212 -61800.6729 -37322.6969 308.6471 409.8593 425.4395 349543.7670 -23.1753 -24.1049 PRESSURE: 46512500 278.351 193.609 27.1186 193.609 -32.2991 314.125 27.1186 314.125 528.174 GPRESSURE: 46512500 170.666 166.783 -14.162 177.618 -58.8095 370.117 12.7213 342.596 713.69 PRESSAVG: 46512500 35.2373 69.415 21.0166 69.415 8.10316 0.915858 21.0166 0.915858 -0.142426 GPRESSAVG: 46512500 35.6404 69.1157 21.0578 70.3274 8.217 1.52473 21.1297 0.65894 0.0337571 TIMING: 46512500 CPU: 75789.4, 0.00979854/step Wall: 75789.4, 0.00979854/step, 9.49234 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46512500 1874.8908 10367.0911 6909.9717 84.1087 -81623.3132 837.6154 0.0000 0.0000 24277.1262 -37272.5093 308.5169 -61549.6355 -37085.7757 309.6654 258.0751 275.1822 350335.3510 14.3994 14.6304 LDB: ============= START OF LOAD BALANCING ============== 75795.4 LDB: ============== END OF LOAD BALANCING =============== 75795.4 LDB: =============== DONE WITH MIGRATION ================ 75795.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75795.8 LDB: Largest compute 107 load 0.044003 is 13.3% of average load 0.331126 LDB: Average compute 0.012445 is 3.8% of average load 0.331126 LDB: TIME 75795.8 LOAD: AVG 0.331126 MAX 0.355223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75795.8 LOAD: AVG 0.331126 MAX 0.355223 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75795.8 LOAD: AVG 0.331126 MAX 0.350478 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75795.8 LDB: =============== DONE WITH MIGRATION ================ 75795.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46513000 52.468 215.152 20.8795 215.152 186.217 -188.007 20.8795 -188.007 -925.714 GPRESSURE: 46513000 65.5127 65.6243 -37.1436 200.517 184.702 -94.7493 124.167 -266.836 -886.657 PRESSAVG: 46513000 -30.0354 46.0642 -15.092 46.0642 -2.36248 -3.78017 -15.092 -3.78017 4.49907 GPRESSAVG: 46513000 -29.2235 46.7402 -13.9389 45.9398 -2.45633 -2.32683 -15.9258 -3.05308 5.27813 TIMING: 46513000 CPU: 75794.2, 0.00976172/step Wall: 75794.2, 0.00976172/step, 9.45531 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46513000 1901.5131 10558.7841 6872.2024 104.3273 -81458.8849 634.4325 0.0000 0.0000 24667.6054 -36720.0201 313.4791 -61387.6255 -36541.6996 310.7784 -229.0095 -212.1473 351789.7183 -9.2996 -8.8006 PRESSURE: 46513500 -113.029 -80.2972 216.799 -80.2972 -559.805 228.459 216.799 228.459 316.033 GPRESSURE: 46513500 -61.9471 -11.6874 122.332 -124.743 -481.165 204.183 207.455 31.0664 227.54 PRESSAVG: 46513500 45.7105 -1.81367 -39.374 -1.81367 -6.35966 -15.0221 -39.374 -15.0221 25.5667 GPRESSAVG: 46513500 46.1871 1.17884 -38.8919 -1.74616 -4.76393 -15.8997 -38.2789 -15.3382 26.5057 TIMING: 46513500 CPU: 75799, 0.00960717/step Wall: 75799, 0.00960717/step, 9.30428 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46513500 1926.2575 10458.5949 6934.0813 94.6426 -81718.6340 860.3825 0.0000 0.0000 24541.3088 -36903.3663 311.8741 -61444.6751 -36719.0516 311.5304 -118.9338 -105.1906 351950.4254 21.6392 22.6430 PRESSURE: 46514000 13.0039 -86.9432 130.298 -86.9432 -2.54562 357.849 130.298 357.849 -236.001 GPRESSURE: 46514000 59.8095 24.2957 18.0345 -11.4937 -74.6981 262.002 -49.6837 396.182 -175.187 PRESSAVG: 46514000 69.6356 -26.7007 40.1386 -26.7007 -3.78326 1.87783 40.1386 1.87783 26.4927 GPRESSAVG: 46514000 69.4474 -26.1254 41.7605 -24.3323 -6.62484 0.816436 39.6503 2.04264 28.6716 TIMING: 46514000 CPU: 75803.9, 0.00968521/step Wall: 75803.9, 0.00968521/step, 9.37851 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46514000 1881.2426 10465.0752 6912.3834 89.5092 -81663.4720 751.5955 0.0000 0.0000 24576.6940 -36986.9721 312.3238 -61563.6661 -36805.7481 311.3478 -75.1808 -63.3585 348973.6158 30.7817 30.4981 PRESSURE: 46514500 316.239 -232.844 -15.0876 -232.844 -42.2867 74.1982 -15.0876 74.1982 206.997 GPRESSURE: 46514500 348.516 -294.41 -11.0127 -115.765 -64.951 -87.5249 -110.655 -48.3999 241.386 PRESSAVG: 46514500 -43.309 -52.8387 -43.6229 -52.8387 42.0951 -15.8249 -43.6229 -15.8249 8.84558 GPRESSAVG: 46514500 -43.1072 -53.6302 -44.3131 -51.8954 41.0203 -15.5335 -45.1805 -16.822 9.03001 TIMING: 46514500 CPU: 75808.8, 0.0097621/step Wall: 75808.8, 0.0097621/step, 9.45161 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46514500 1871.9120 10560.6623 6918.2098 88.9012 -81332.0502 591.8216 0.0000 0.0000 24289.2074 -37011.3358 308.6704 -61300.5433 -36842.7115 310.9878 160.3165 174.9836 350225.4980 2.5439 2.3144 LDB: ============= START OF LOAD BALANCING ============== 75811 LDB: ============== END OF LOAD BALANCING =============== 75811 LDB: =============== DONE WITH MIGRATION ================ 75811 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75811.4 LDB: Largest compute 2504 load 0.044063 is 13.3% of average load 0.331861 LDB: Average compute 0.012455 is 3.8% of average load 0.331861 LDB: TIME 75811.4 LOAD: AVG 0.331861 MAX 0.354697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75811.4 LOAD: AVG 0.331861 MAX 0.354697 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75811.4 LOAD: AVG 0.331861 MAX 0.349764 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75811.4 LDB: =============== DONE WITH MIGRATION ================ 75811.4 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 321.49 -24.778 344.069 -24.778 418.574 -175.246 344.069 -175.246 820.983 GPRESSURE: 46515000 337.536 -67.0172 531.678 -17.58 467.545 -235.685 343.975 -224.595 843.93 PRESSAVG: 46515000 -9.04543 6.44373 13.0481 6.44373 -43.0645 -15.6499 13.0481 -15.6499 9.82158 GPRESSAVG: 46515000 -10.0149 5.71881 13.812 6.84818 -41.7131 -15.8076 12.5157 -15.8717 9.9988 TIMING: 46515000 CPU: 75813.7, 0.00978568/step Wall: 75813.7, 0.00978568/step, 9.47308 hours remaining, 3951.738281 MB of memory 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 1852.6950 10514.2771 6893.6516 93.1754 -81638.9389 724.6734 0.0000 0.0000 24407.1250 -37153.3414 310.1689 -61560.4663 -36979.6467 309.9720 520.3490 549.6705 349302.5222 -14.0961 -13.9097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46515000 PRESSURE: 46515500 -146.628 62.8182 301.351 62.8182 417.957 103.453 301.351 103.453 -137.987 GPRESSURE: 46515500 -187.119 170.463 267.767 -29.9432 408.507 -15.4473 303.392 -39.602 -67.8669 PRESSAVG: 46515500 -5.93813 -61.4082 -8.73763 -61.4082 -30.1586 -8.33201 -8.73763 -8.33201 -6.54225 GPRESSAVG: 46515500 -4.42569 -61.1397 -10.7054 -61.9001 -29.9739 -8.963 -9.30055 -9.09879 -7.23575 TIMING: 46515500 CPU: 75818.5, 0.00974419/step Wall: 75818.5, 0.00974419/step, 9.43156 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46515500 1925.6246 10606.8036 6922.5236 83.4063 -81604.4312 512.3648 0.0000 0.0000 24441.8931 -37111.8152 310.6108 -61553.7083 -36930.7088 309.6957 44.4472 51.1736 348895.2396 -14.2130 -13.8784 PRESSURE: 46516000 46.5937 60.1417 -206.874 60.1417 -250.542 220.887 -206.874 220.887 492.218 GPRESSURE: 46516000 43.802 168.931 -234.939 135.656 -186.117 224.734 -1.42147 118.362 487.386 PRESSAVG: 46516000 32.1365 -3.55764 20.1907 -3.55764 -3.30787 -19.2058 20.1907 -19.2058 3.97622 GPRESSAVG: 46516000 31.4092 -6.2347 20.3088 -2.52566 -3.38588 -20.6209 21.1934 -17.9315 4.20135 TIMING: 46516000 CPU: 75823.4, 0.00976069/step Wall: 75823.4, 0.00976069/step, 9.44618 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46516000 1942.9137 10566.7953 6870.1815 85.5906 -81550.2307 484.7375 0.0000 0.0000 24712.7103 -36887.3018 314.0523 -61600.0120 -36711.4627 310.8194 96.0900 115.0236 348530.8911 10.9349 10.7416 LDB: ============= START OF LOAD BALANCING ============== 75826.6 LDB: ============== END OF LOAD BALANCING =============== 75826.6 LDB: =============== DONE WITH MIGRATION ================ 75826.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75827 LDB: Largest compute 107 load 0.046680 is 14.1% of average load 0.330466 LDB: Average compute 0.012519 is 3.8% of average load 0.330466 LDB: TIME 75827 LOAD: AVG 0.330466 MAX 0.357318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75827 LOAD: AVG 0.330466 MAX 0.357318 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75827 LOAD: AVG 0.330466 MAX 0.350108 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75827 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75827 PRESSURE: 46516500 -945.101 -393.177 -3.58032 -393.177 -1004.39 -6.77477 -3.58032 -6.77477 77.6233 GPRESSURE: 46516500 -876.671 -294.101 -13.8842 -478.696 -895.597 105.615 -152.913 -99.2763 -37.9316 PRESSAVG: 46516500 4.87463 -19.3972 -27.3697 -19.3972 23.613 -14.3635 -27.3697 -14.3635 26.8117 GPRESSAVG: 46516500 6.63971 -19.4244 -28.6515 -18.9635 22.7265 -14.5279 -27.0068 -14.5367 25.1371 TIMING: 46516500 CPU: 75828.2, 0.00964453/step Wall: 75828.2, 0.00964453/step, 9.33242 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46516500 1897.1280 10455.4545 6953.8707 93.5352 -81308.8328 344.0324 0.0000 0.0000 24477.3219 -37087.4902 311.0610 -61564.8121 -36902.0088 311.4377 -623.9544 -603.4001 350318.7961 18.4331 18.1678 PRESSURE: 46517000 -191.885 -136.174 -69.1455 -136.174 242.324 -66.2089 -69.1455 -66.2089 436.046 GPRESSURE: 46517000 -166.234 -197.37 14.9936 15.5165 101.386 -90.3389 -145.69 -102.959 600.786 PRESSAVG: 46517000 7.61473 -14.6331 -9.16865 -14.6331 -4.79865 41.5677 -9.16865 41.5677 -27.4946 GPRESSAVG: 46517000 6.25952 -14.1063 -8.66711 -13.2402 -5.31611 40.2193 -9.8391 41.4889 -26.4325 TIMING: 46517000 CPU: 75833.1, 0.00969038/step Wall: 75833.1, 0.00969038/step, 9.37544 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46517000 1885.9645 10438.2035 6944.1357 91.1993 -81363.5198 479.6176 0.0000 0.0000 24340.9927 -37183.4064 309.3285 -61524.3992 -37010.7276 310.3472 162.1617 178.6460 349145.2613 -8.2262 -8.4963 PRESSURE: 46517500 -300.303 94.6882 163.926 94.6882 -266.138 298.897 163.926 298.897 -681.082 GPRESSURE: 46517500 -254.241 89.15 121.559 236.956 -316.026 285.997 169.231 233.235 -587.728 PRESSAVG: 46517500 -28.6638 -9.65237 46.4407 -9.65237 -10.1033 12.8713 46.4407 12.8713 -12.8742 GPRESSAVG: 46517500 -27.7866 -8.93544 47.7681 -6.6693 -10.3856 11.9344 45.3618 12.0565 -12.3107 TIMING: 46517500 CPU: 75838, 0.00975727/step Wall: 75838, 0.00975727/step, 9.43881 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46517500 1980.5963 10440.6563 6899.0554 88.8774 -81196.2326 252.7058 0.0000 0.0000 24400.9042 -37133.4373 310.0899 -61534.3415 -36963.8038 309.5220 -415.8410 -385.9984 349197.4080 -17.2138 -16.8276 LDB: ============= START OF LOAD BALANCING ============== 75842.1 LDB: ============== END OF LOAD BALANCING =============== 75842.1 LDB: =============== DONE WITH MIGRATION ================ 75842.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75842.5 LDB: Largest compute 2522 load 0.043080 is 13.0% of average load 0.331260 LDB: Average compute 0.012511 is 3.8% of average load 0.331260 LDB: TIME 75842.5 LOAD: AVG 0.33126 MAX 0.359556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75842.5 LOAD: AVG 0.33126 MAX 0.359556 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75842.5 LOAD: AVG 0.33126 MAX 0.350828 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75842.5 LDB: =============== DONE WITH MIGRATION ================ 75842.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46518000 -145.822 188.716 -186.692 188.716 -111.277 -45.7249 -186.692 -45.7249 80.149 GPRESSURE: 46518000 -87.1068 -29.0101 -232.838 123.702 -4.61379 -67.6401 -83.1553 -69.8593 -54.6629 PRESSAVG: 46518000 -23.8649 -45.0649 35.9349 -45.0649 18.1142 57.1091 35.9349 57.1091 -21.6941 GPRESSAVG: 46518000 -23.724 -43.3291 36.3576 -47.1882 19.5947 58.7548 35.5165 55.8599 -22.4241 TIMING: 46518000 CPU: 75842.8, 0.00974722/step Wall: 75842.8, 0.00974722/step, 9.42773 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46518000 1898.3824 10511.4768 6925.9772 92.1733 -81503.5689 550.0028 0.0000 0.0000 24321.2194 -37204.3371 309.0772 -61525.5565 -37020.3553 310.7934 -58.9836 -48.7945 348999.1913 -9.1483 -8.8511 PRESSURE: 46518500 -646.746 -106.87 -195.793 -106.87 -119.21 -151.648 -195.793 -151.648 -11.4388 GPRESSURE: 46518500 -585.448 -159.944 -255.34 -143.432 13.9755 -103.138 -115.246 21.3076 -100.449 PRESSAVG: 46518500 35.6318 3.0157 -50.3238 3.0157 -2.43803 52.1323 -50.3238 52.1323 -29.8878 GPRESSAVG: 46518500 35.9882 3.0786 -50.3299 5.20022 -2.81029 50.311 -53.0788 53.4034 -26.8375 TIMING: 46518500 CPU: 75847.7, 0.00980806/step Wall: 75847.7, 0.00980806/step, 9.48522 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46518500 1900.9296 10483.0400 6842.6283 89.2031 -81415.4252 323.2078 0.0000 0.0000 24232.2248 -37544.1916 307.9463 -61776.4164 -37365.0567 308.7661 -259.1315 -223.9738 348528.5919 1.1020 2.1135 PRESSURE: 46519000 52.1611 -84.8981 75.2559 -84.8981 -89.0513 -209.582 75.2559 -209.582 -71.1172 GPRESSURE: 46519000 8.57648 -67.0002 107.27 0.141959 -101.406 -139.871 -21.9308 -73.9989 3.49339 PRESSAVG: 46519000 5.52096 -59.5869 15.4607 -59.5869 -29.0166 42.169 15.4607 42.169 17.8619 GPRESSAVG: 46519000 5.44776 -60.6878 16.3326 -58.2457 -29.9302 44.0681 13.9038 41.0655 18.8016 TIMING: 46519000 CPU: 75852.7, 0.00985765/step Wall: 75852.7, 0.00985765/step, 9.5318 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46519000 1866.0462 10352.0741 6833.8815 92.0246 -81534.2026 477.0034 0.0000 0.0000 24552.6548 -37360.5181 312.0183 -61913.1729 -37179.1287 308.3783 -36.0025 -29.7788 348670.9790 -1.8779 -1.8936 LDB: ============= START OF LOAD BALANCING ============== 75857.8 LDB: ============== END OF LOAD BALANCING =============== 75857.8 LDB: =============== DONE WITH MIGRATION ================ 75857.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75858.2 LDB: Largest compute 107 load 0.045423 is 13.7% of average load 0.330571 LDB: Average compute 0.012520 is 3.8% of average load 0.330571 LDB: TIME 75858.2 LOAD: AVG 0.330571 MAX 0.354728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75858.2 LOAD: AVG 0.330571 MAX 0.354728 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75858.2 LOAD: AVG 0.330571 MAX 0.34972 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75858.2 LDB: =============== DONE WITH MIGRATION ================ 75858.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46519500 -30.9876 204.158 9.58988 204.158 -336.948 202.475 9.58988 202.475 592.244 GPRESSURE: 46519500 42.4348 93.1278 -42.9698 189.495 -148.597 191.237 86.5329 316.56 397.682 PRESSAVG: 46519500 71.7424 -80.6908 -18.8215 -80.6908 -12.8312 5.68128 -18.8215 5.68128 0.381559 GPRESSAVG: 46519500 71.8982 -78.3613 -19.567 -80.3414 -11.3506 6.40541 -17.218 6.80743 0.140011 TIMING: 46519500 CPU: 75857.6, 0.00985859/step Wall: 75857.6, 0.0098586/step, 9.53135 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46519500 1867.4371 10418.0830 6896.1021 97.6541 -81478.1696 432.0136 0.0000 0.0000 24419.2907 -37347.5888 310.3235 -61766.8796 -37180.9795 309.6905 74.7697 97.1732 349543.5066 19.7642 20.2292 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 -358.014 -225.423 -222.252 -225.423 46.1229 -115.276 -222.252 -115.276 -477.992 GPRESSURE: 46520000 -214.11 -124.13 -131.602 -171.578 -79.8058 191.448 -118.878 38.6567 -417.345 PRESSAVG: 46520000 65.7884 -35.4511 54.9532 -35.4511 -108.124 27.8655 54.9532 27.8655 -24.5361 GPRESSAVG: 46520000 65.8544 -36.0434 55.1045 -35.4946 -108.401 26.5641 55.5393 27.266 -24.8015 TIMING: 46520000 CPU: 75862.5, 0.00981322/step Wall: 75862.5, 0.00981322/step, 9.48611 hours remaining, 3951.738281 MB of memory 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 1924.4592 10325.3030 6909.5167 95.5896 -81110.1571 517.4765 0.0000 0.0000 24446.5647 -36891.2474 310.6701 -61337.8121 -36713.4595 310.6338 -263.2944 -237.0869 350258.8256 -22.2905 -22.4494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46520000 PRESSURE: 46520500 321.754 41.9529 86.9188 41.9529 465.677 93.2329 86.9188 93.2329 938.051 GPRESSURE: 46520500 254.417 69.7964 115.254 107.469 700.159 74.479 82.0527 113.659 783.822 PRESSAVG: 46520500 5.56673 -12.6461 9.56163 -12.6461 27.792 -48.5438 9.56163 -48.5438 14.4263 GPRESSAVG: 46520500 4.09566 -12.8879 7.97054 -9.35068 27.3132 -50.1054 7.67833 -47.4219 14.223 TIMING: 46520500 CPU: 75867.4, 0.00974937/step Wall: 75867.4, 0.00974937/step, 9.42304 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46520500 1873.5623 10303.3960 6944.8603 90.3448 -81376.6699 652.8126 0.0000 0.0000 24344.4067 -37167.2872 309.3719 -61511.6939 -36992.2107 310.4504 575.1607 579.4661 350075.9978 15.9283 15.2106 LDB: ============= START OF LOAD BALANCING ============== 75873.5 LDB: ============== END OF LOAD BALANCING =============== 75873.5 LDB: =============== DONE WITH MIGRATION ================ 75873.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75873.9 LDB: Largest compute 107 load 0.043882 is 13.3% of average load 0.330276 LDB: Average compute 0.012422 is 3.8% of average load 0.330276 LDB: TIME 75873.9 LOAD: AVG 0.330276 MAX 0.358241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75873.9 LOAD: AVG 0.330276 MAX 0.358241 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75873.9 LOAD: AVG 0.330276 MAX 0.349476 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75873.9 LDB: =============== DONE WITH MIGRATION ================ 75873.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46521000 407.395 -178.811 479.035 -178.811 13.4417 116.581 479.035 116.581 -363.309 GPRESSURE: 46521000 430.549 -236.047 489.68 -193.998 28.3608 74.1093 437.856 0.790342 -295.058 PRESSAVG: 46521000 1.10923 -38.4105 15.4808 -38.4105 5.68341 11.2243 15.4808 11.2243 20.8936 GPRESSAVG: 46521000 0.043473 -37.6913 16.4929 -39.6181 7.00771 11.9263 15.8447 11.4275 21.485 TIMING: 46521000 CPU: 75872.3, 0.00977824/step Wall: 75872.3, 0.00977824/step, 9.44958 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46521000 1912.1916 10444.8216 6962.0475 91.8055 -81544.6472 773.1874 0.0000 0.0000 24551.7504 -36808.8430 312.0068 -61360.5934 -36634.9628 310.9165 19.1759 54.6172 350270.4762 9.2287 9.5120 PRESSURE: 46521500 396.147 -175.191 196.16 -175.191 415.043 -127.992 196.16 -127.992 172.367 GPRESSURE: 46521500 431.152 -158.824 130.591 -144.9 328.37 -103.997 140.944 -159.469 320.334 PRESSAVG: 46521500 -6.82503 -39.3069 1.50907 -39.3069 -37.1614 -19.0604 1.50907 -19.0604 11.4158 GPRESSAVG: 46521500 -8.42036 -38.0254 1.89995 -39.4928 -38.6685 -19.1847 0.617831 -18.9431 10.5582 TIMING: 46521500 CPU: 75877.2, 0.00985675/step Wall: 75877.2, 0.00985675/step, 9.52408 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46521500 1817.2856 10399.1979 6918.5090 99.3983 -81165.9811 567.7071 0.0000 0.0000 24577.0524 -36786.8308 312.3284 -61363.8832 -36607.3442 311.4497 327.8523 359.9521 351384.8233 -10.8569 -12.1769 PRESSURE: 46522000 -620.875 322.241 -167.063 322.241 -150.211 -221.54 -167.063 -221.54 -142.987 GPRESSURE: 46522000 -498.36 356.253 -132.515 113.826 -127.725 -253.198 -357.598 -55.0608 -344.206 PRESSAVG: 46522000 73.5115 -21.7209 43.4614 -21.7209 -40.9344 -19.2773 43.4614 -19.2773 3.1236 GPRESSAVG: 46522000 72.6255 -21.6313 42.9402 -21.9128 -39.5581 -20.1812 43.5244 -17.8796 3.87784 TIMING: 46522000 CPU: 75882.1, 0.00981896/step Wall: 75882.1, 0.00981896/step, 9.48621 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46522000 1903.7384 10501.7249 6863.1979 80.0009 -81460.9330 743.0377 0.0000 0.0000 24516.7112 -36852.5219 311.5616 -61369.2331 -36670.5772 311.6816 -304.6909 -323.4303 351086.2449 11.9002 12.3151 PRESSURE: 46522500 -6.75047 79.4313 164.539 79.4313 11.7395 -44.2449 164.539 -44.2449 508.223 GPRESSURE: 46522500 66.0951 27.5709 177.615 -28.033 120.659 32.4082 312.908 47.2672 420.111 PRESSAVG: 46522500 83.6613 48.0945 39.935 48.0945 -85.5318 -32.6736 39.935 -32.6736 8.41915 GPRESSAVG: 46522500 84.3603 48.0727 40.5839 48.1737 -85.3576 -33.886 38.5796 -32.2007 8.62705 TIMING: 46522500 CPU: 75887, 0.00985112/step Wall: 75887, 0.00985112/step, 9.5159 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46522500 1862.6219 10431.9417 6901.5739 84.5191 -81394.4000 580.6140 0.0000 0.0000 24494.1491 -37038.9802 311.2748 -61533.1293 -36861.0223 310.5870 171.0708 202.2883 349571.9725 2.1829 2.5432 LDB: ============= START OF LOAD BALANCING ============== 75889.2 LDB: ============== END OF LOAD BALANCING =============== 75889.2 LDB: =============== DONE WITH MIGRATION ================ 75889.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75889.6 LDB: Largest compute 107 load 0.045786 is 13.8% of average load 0.331374 LDB: Average compute 0.012491 is 3.8% of average load 0.331374 LDB: TIME 75889.6 LOAD: AVG 0.331374 MAX 0.362709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75889.6 LOAD: AVG 0.331374 MAX 0.362709 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75889.6 LOAD: AVG 0.331374 MAX 0.350945 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75889.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75889.6 PRESSURE: 46523000 -433.877 4.27135 277.061 4.27135 -342.184 192.156 277.061 192.156 -440.487 GPRESSURE: 46523000 -447.173 -73.5415 235.511 34.4024 -344.425 102.307 211.675 71.2706 -329.03 PRESSAVG: 46523000 21.7568 -24.6246 20.6355 -24.6246 28.1582 -14.3594 20.6355 -14.3594 33.8998 GPRESSAVG: 46523000 21.1484 -24.3921 20.2313 -23.9434 27.7203 -13.9543 20.3877 -16.6302 35.0147 TIMING: 46523000 CPU: 75891.9, 0.00983582/step Wall: 75891.9, 0.00983582/step, 9.49976 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46523000 1894.2789 10377.5810 6901.4936 86.9097 -81258.0492 465.7943 0.0000 0.0000 24286.8539 -37245.1378 308.6405 -61531.9916 -37068.9783 309.5066 -405.5160 -373.5424 351182.3467 27.9383 27.9611 PRESSURE: 46523500 -362.653 -207.379 75.4875 -207.379 -265.757 -291.518 75.4875 -291.518 -386.426 GPRESSURE: 46523500 -315.912 -243.451 -10.3001 -284.72 -225.01 -155.993 70.2754 -140.761 -441.113 PRESSAVG: 46523500 43.1554 -48.168 -16.8522 -48.168 -63.2083 -63.0205 -16.8522 -63.0205 1.74254 GPRESSAVG: 46523500 43.1109 -49.2559 -16.0263 -47.0803 -63.2113 -64.2759 -17.2495 -62.5557 1.20953 TIMING: 46523500 CPU: 75896.8, 0.00974748/step Wall: 75896.8, 0.00974748/step, 9.41309 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46523500 1948.8117 10412.7477 6942.7880 77.2164 -81884.3747 785.5697 0.0000 0.0000 24368.1331 -37349.1080 309.6734 -61717.2411 -37177.3597 310.0190 -338.2787 -327.3451 350222.1097 -6.1035 -6.2970 PRESSURE: 46524000 419.883 178.768 26.2043 178.768 -91.76 -75.0701 26.2043 -75.0701 173.713 GPRESSURE: 46524000 314.833 178.716 -124.168 166.749 8.99953 111.215 105.57 -141.249 171.494 PRESSAVG: 46524000 22.0483 -30.7444 -54.6385 -30.7444 -21.4996 1.73942 -54.6385 1.73942 20.7084 GPRESSAVG: 46524000 23.9105 -30.1194 -54.1735 -32.5507 -19.2087 1.28369 -52.6288 0.828434 20.0846 TIMING: 46524000 CPU: 75901.7, 0.00977689/step Wall: 75901.7, 0.00977689/step, 9.44013 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46524000 1921.9615 10306.4791 6877.3968 91.0636 -81711.0519 782.8998 0.0000 0.0000 24310.1727 -37421.0785 308.9368 -61731.2511 -37243.0059 309.7067 167.2788 165.1090 349628.6233 7.0857 8.2621 LDB: ============= START OF LOAD BALANCING ============== 75904.9 LDB: ============== END OF LOAD BALANCING =============== 75904.9 LDB: =============== DONE WITH MIGRATION ================ 75904.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75905.3 LDB: Largest compute 2744 load 0.044275 is 13.4% of average load 0.330733 LDB: Average compute 0.012439 is 3.8% of average load 0.330733 LDB: TIME 75905.3 LOAD: AVG 0.330733 MAX 0.357497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75905.3 LOAD: AVG 0.330733 MAX 0.357497 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75905.3 LOAD: AVG 0.330733 MAX 0.35001 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75905.3 LDB: =============== DONE WITH MIGRATION ================ 75905.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46524500 -37.3813 -70.6856 -287.233 -70.6856 70.0835 -137.53 -287.233 -137.53 -121.063 GPRESSURE: 46524500 -57.4446 -56.8293 -188.525 -69.518 69.9419 -80.6976 -239.792 -375.612 20.1656 PRESSAVG: 46524500 77.0954 -8.87561 -21.7144 -8.87561 -68.6854 -22.2388 -21.7144 -22.2388 -15.8804 GPRESSAVG: 46524500 74.8259 -9.90042 -20.3156 -6.03734 -67.8607 -21.248 -22.4549 -22.6904 -16.1695 TIMING: 46524500 CPU: 75906.6, 0.00969475/step Wall: 75906.6, 0.00969475/step, 9.35947 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46524500 1919.3923 10438.9598 6885.2175 84.9813 -81453.5540 654.8572 0.0000 0.0000 24064.0180 -37406.1279 305.8087 -61470.1459 -37234.7199 308.5926 -29.4537 10.8876 349738.7563 -2.4901 -3.0681 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 -138.107 -19.3413 58.0703 -19.3413 -52.4895 -85.5656 58.0703 -85.5656 -88.0678 GPRESSURE: 46525000 -171.132 -22.4589 130.829 26.3932 -154.217 -7.19285 151.559 -132.815 113.224 PRESSAVG: 46525000 27.103 3.49545 60.6704 3.49545 -49.5518 -3.85687 60.6704 -3.85687 8.18644 GPRESSAVG: 46525000 26.918 3.74344 60.8397 2.49013 -50.9809 -3.12968 62.5608 -3.91853 9.29204 TIMING: 46525000 CPU: 75911.4, 0.00973136/step Wall: 75911.4, 0.00973136/step, 9.39347 hours remaining, 3951.738281 MB of memory 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 1847.5595 10507.9519 6821.5310 92.3655 -81243.2168 501.3959 0.0000 0.0000 24263.0087 -37209.4043 308.3375 -61472.4130 -37032.1566 309.6710 -92.8879 -70.7085 350426.8284 -4.7541 -4.9236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46525000 PRESSURE: 46525500 322.784 -572.151 -35.1035 -572.151 289.566 180.633 -35.1035 180.633 715.293 GPRESSURE: 46525500 362.679 -585.003 9.28641 -468.831 243.058 28.5344 110.851 185.948 779.964 PRESSAVG: 46525500 25.6545 2.62251 3.94092 2.62251 -28.2209 6.50353 3.94092 6.50353 36.4645 GPRESSAVG: 46525500 25.4847 3.6408 1.62699 1.82154 -26.2556 8.68498 3.59462 7.00708 36.616 TIMING: 46525500 CPU: 75916.3, 0.00981593/step Wall: 75916.3, 0.00981593/step, 9.47373 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46525500 1864.3528 10489.7614 6892.0744 78.3765 -81749.1600 816.1005 0.0000 0.0000 24314.2034 -37294.2910 308.9881 -61608.4944 -37117.7478 308.5034 442.5474 461.9002 350698.2832 11.2994 11.9484 LDB: ============= START OF LOAD BALANCING ============== 75920.5 LDB: ============== END OF LOAD BALANCING =============== 75920.5 LDB: =============== DONE WITH MIGRATION ================ 75920.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75920.9 LDB: Largest compute 132 load 0.046272 is 13.9% of average load 0.333114 LDB: Average compute 0.012506 is 3.8% of average load 0.333114 LDB: TIME 75920.9 LOAD: AVG 0.333114 MAX 0.356141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75920.9 LOAD: AVG 0.333114 MAX 0.356141 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75920.9 LOAD: AVG 0.333114 MAX 0.352734 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75920.9 LDB: =============== DONE WITH MIGRATION ================ 75920.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46526000 -56.7257 55.3722 240.813 55.3722 16.5748 -16.5417 240.813 -16.5417 -307.469 GPRESSURE: 46526000 -159.079 131.206 208.385 -110.355 121.171 32.9962 117.408 -74.125 -228.36 PRESSAVG: 46526000 75.3442 -6.93878 28.4671 -6.93878 -38.4866 -23.9467 28.4671 -23.9467 -10.733 GPRESSAVG: 46526000 75.0642 -4.87051 29.5021 -6.68884 -40.1216 -25.787 27.5764 -23.8048 -10.2485 TIMING: 46526000 CPU: 75921.2, 0.00974141/step Wall: 75921.2, 0.00974141/step, 9.40046 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46526000 1904.3550 10383.8339 6901.3672 95.4592 -81544.2926 617.4834 0.0000 0.0000 24391.9566 -37249.8373 309.9762 -61641.7939 -37071.0188 308.6937 -115.8734 -88.7558 349853.2568 8.7082 8.2314 PRESSURE: 46526500 234.438 -254.992 -52.0476 -254.992 196.006 157.384 -52.0476 157.384 122.538 GPRESSURE: 46526500 338.026 -350.927 -16.61 -351.039 100.454 142.687 -129.368 214.783 98.1991 PRESSAVG: 46526500 64.7727 -51.4695 -26.142 -51.4695 -36.5389 -9.20537 -26.142 -9.20537 9.39154 GPRESSAVG: 46526500 65.114 -53.5878 -24.5571 -52.2283 -35.844 -9.82881 -26.4501 -8.79714 7.11128 TIMING: 46526500 CPU: 75926.1, 0.00972389/step Wall: 75926.1, 0.00972389/step, 9.38221 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46526500 1926.2211 10505.3895 6907.7661 92.2941 -81480.1824 638.6061 0.0000 0.0000 24396.7586 -37013.1470 310.0372 -61409.9056 -36838.1359 309.8814 184.3274 178.8931 348863.4547 12.5418 12.1271 PRESSURE: 46527000 287.682 -81.8148 293.391 -81.8148 -313.988 41.5681 293.391 41.5681 -376.535 GPRESSURE: 46527000 346.073 47.4961 152.73 -193.65 -373.778 78.1774 487.32 -137.985 -310.958 PRESSAVG: 46527000 -17.1434 -23.9442 46.9576 -23.9442 10.7531 -36.1043 46.9576 -36.1043 -15.0669 GPRESSAVG: 46527000 -17.0651 -23.7237 46.7516 -24.5182 10.3423 -36.265 48.4042 -37.5815 -14.262 TIMING: 46527000 CPU: 75930.9, 0.00975003/step Wall: 75930.9, 0.00975003/step, 9.40607 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46527000 1906.5059 10532.0665 6897.8864 84.4013 -81491.3847 582.2889 0.0000 0.0000 24502.5544 -36985.6813 311.3817 -61488.2358 -36817.1175 310.0701 -134.2803 -112.8877 349023.3310 -7.1524 -6.9949 LDB: ============= START OF LOAD BALANCING ============== 75936 LDB: ============== END OF LOAD BALANCING =============== 75936 LDB: =============== DONE WITH MIGRATION ================ 75936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75936.4 LDB: Largest compute 91 load 0.045692 is 13.8% of average load 0.331793 LDB: Average compute 0.012460 is 3.8% of average load 0.331793 LDB: TIME 75936.4 LOAD: AVG 0.331793 MAX 0.359918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75936.4 LOAD: AVG 0.331793 MAX 0.359918 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75936.4 LOAD: AVG 0.331793 MAX 0.351345 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75936.4 LDB: =============== DONE WITH MIGRATION ================ 75936.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46527500 -308.657 -293.636 -251.979 -293.636 -337.46 -320.24 -251.979 -320.24 -324.701 GPRESSURE: 46527500 -280.729 -169.591 -230.809 -347.39 -248.881 -250.353 -187.934 -424.186 -376.086 PRESSAVG: 46527500 76.9546 -11.6089 36.0668 -11.6089 -2.34908 -8.83268 36.0668 -8.83268 -2.32127 GPRESSAVG: 46527500 75.6583 -11.2879 36.5999 -12.5362 -1.14496 -8.7655 35.1468 -10.3221 -0.869362 TIMING: 46527500 CPU: 75935.8, 0.00974464/step Wall: 75935.8, 0.00974464/step, 9.39951 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46527500 1895.7819 10550.0828 6908.8246 89.5340 -81533.0005 479.0487 0.0000 0.0000 24511.8690 -37097.8596 311.5000 -61609.7286 -36915.6400 310.8978 -323.6061 -301.8986 350145.3558 24.0948 24.5480 PRESSURE: 46528000 -160.647 -134.434 -199.829 -134.434 236.885 -104.329 -199.829 -104.329 -121.168 GPRESSURE: 46528000 -209.096 -201.687 -235.799 32.8275 313.589 -103.015 -45.0714 30.655 -117.48 PRESSAVG: 46528000 10.3306 -19.6219 -0.152208 -19.6219 -42.4631 19.8842 -0.152208 19.8842 6.79645 GPRESSAVG: 46528000 11.8201 -20.1367 1.1393 -19.5309 -40.3205 20.232 2.61723 21.0425 6.63797 TIMING: 46528000 CPU: 75940.7, 0.0096971/step Wall: 75940.7, 0.0096971/step, 9.35231 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46528000 1917.4087 10400.5288 6895.2145 102.1273 -81334.3670 436.9138 0.0000 0.0000 24369.9551 -37212.2188 309.6966 -61582.1739 -37026.0346 310.7351 -14.9765 -4.3293 350415.6666 -8.4453 -7.2875 PRESSURE: 46528500 -102.274 119.017 27.5753 119.017 -935.274 83.0918 27.5753 83.0918 -571.781 GPRESSURE: 46528500 -101.361 228.419 -78.5747 224.386 -740.105 275.872 -178.546 -4.30209 -658.24 PRESSAVG: 46528500 35.8035 -47.2779 -42.0006 -47.2779 -18.6639 -13.286 -42.0006 -13.286 6.72113 GPRESSAVG: 46528500 36.0238 -47.6845 -42.2677 -45.6266 -19.7382 -11.4355 -43.377 -14.1132 6.03069 TIMING: 46528500 CPU: 75945.5, 0.0097196/step Wall: 75945.5, 0.0097196/step, 9.37267 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46528500 1897.6719 10392.0804 6966.5896 94.3860 -81334.0502 468.8659 0.0000 0.0000 24209.7477 -37304.7086 307.6606 -61514.4563 -37124.8769 308.4134 -536.4429 -499.9020 350799.6386 7.9536 7.4388 LDB: ============= START OF LOAD BALANCING ============== 75951.6 LDB: ============== END OF LOAD BALANCING =============== 75951.6 LDB: =============== DONE WITH MIGRATION ================ 75951.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75952 LDB: Largest compute 2522 load 0.044715 is 13.6% of average load 0.329338 LDB: Average compute 0.012488 is 3.8% of average load 0.329338 LDB: TIME 75952 LOAD: AVG 0.329338 MAX 0.359442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75952 LOAD: AVG 0.329338 MAX 0.359442 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75952 LOAD: AVG 0.329338 MAX 0.348546 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75952 LDB: =============== DONE WITH MIGRATION ================ 75952 Info: useSync: 1 useProxySync: 0 PRESSURE: 46529000 -68.2613 8.8325 426.677 8.8325 -159.147 114.83 426.677 114.83 -38.754 GPRESSURE: 46529000 -56.7517 35.0666 271.318 10.3815 -155.635 -12.9391 141.399 202.442 67.5957 PRESSAVG: 46529000 11.5005 -35.2036 -22.7277 -35.2036 -8.92956 -25.3144 -22.7277 -25.3144 27.1723 GPRESSAVG: 46529000 12.0951 -34.4289 -24.6318 -35.831 -10.2001 -27.7896 -22.9436 -23.606 26.1968 TIMING: 46529000 CPU: 75950.4, 0.00975444/step Wall: 75950.4, 0.00975444/step, 9.40491 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46529000 1897.0249 10352.9504 6892.2295 99.3416 -81288.9533 530.9947 0.0000 0.0000 24101.5229 -37414.8892 306.2853 -61516.4121 -37241.8423 308.7926 -88.7207 -48.2638 350111.4070 9.9144 9.3639 PRESSURE: 46529500 -249.504 174.39 303.642 174.39 166.533 328.317 303.642 328.317 -35.3202 GPRESSURE: 46529500 -93.5154 -52.7565 163.982 121.239 -62.8181 228.305 34.4275 235.193 21.2499 PRESSAVG: 46529500 -61.9986 -33.8583 19.21 -33.8583 17.2934 -28.8088 19.21 -28.8088 7.65279 GPRESSAVG: 46529500 -60.0203 -33.3997 19.9681 -34.9374 16.8243 -26.8193 17.7727 -29.4796 8.30945 TIMING: 46529500 CPU: 75955.3, 0.00975572/step Wall: 75955.3, 0.00975572/step, 9.40478 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46529500 1954.9483 10447.7308 6904.5955 94.2139 -81777.8170 683.7075 0.0000 0.0000 24162.6060 -37530.0150 307.0615 -61692.6210 -37358.1481 308.5955 -39.4306 -45.0279 350608.5831 -12.3508 -11.6288 WRITING COORDINATES TO DCD FILE AT STEP 46530000 WRITING COORDINATES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46530000 -202.961 258.447 139.089 258.447 -77.1231 -52.3381 139.089 -52.3381 -60.9278 GPRESSURE: 46530000 -98.9253 251.796 1.19073 217.671 -232.651 15.0155 201.363 -76.1443 18.5749 PRESSAVG: 46530000 -46.5129 -96.4124 20.8761 -96.4124 13.6768 35.3587 20.8761 35.3587 -36.0966 GPRESSAVG: 46530000 -47.5084 -96.0775 20.8783 -97.1777 14.0137 34.509 19.5049 34.6497 -34.5333 TIMING: 46530000 CPU: 75960.1, 0.00974026/step Wall: 75960.1, 0.00974026/step, 9.38853 hours remaining, 3951.738281 MB of memory 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 1951.0492 10346.4505 6885.4799 90.5341 -81513.0093 603.1203 0.0000 0.0000 24430.1586 -37206.2168 310.4616 -61636.3754 -37028.8276 309.1822 -113.6707 -104.3338 351737.1641 -22.9776 -22.6760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46530000 PRESSURE: 46530500 411.99 128.388 0.969779 128.388 -102.718 458.172 0.96978 458.172 319.197 GPRESSURE: 46530500 581.842 248.214 44.7658 7.64373 -15.5449 462.084 -37.1252 406.277 148.793 PRESSAVG: 46530500 -21.308 12.9212 -52.287 12.9212 2.23945 11.1893 -52.287 11.1893 3.11628 GPRESSAVG: 46530500 -21.6797 13.2706 -51.5527 13.4532 2.79199 12.4324 -54.2832 12.1968 3.55158 TIMING: 46530500 CPU: 75965, 0.0096348/step Wall: 75965, 0.00963479/step, 9.28553 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46530500 1874.0099 10423.6816 6913.2654 78.1748 -81748.1513 774.7089 0.0000 0.0000 24260.3190 -37423.9917 308.3033 -61684.3108 -37253.0085 309.7106 209.4899 238.3635 349966.2039 -5.3174 -5.1120 LDB: ============= START OF LOAD BALANCING ============== 75967.2 LDB: ============== END OF LOAD BALANCING =============== 75967.2 LDB: =============== DONE WITH MIGRATION ================ 75967.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75967.5 LDB: Largest compute 2503 load 0.044349 is 13.4% of average load 0.330535 LDB: Average compute 0.012443 is 3.8% of average load 0.330535 LDB: TIME 75967.5 LOAD: AVG 0.330535 MAX 0.363446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75967.6 LOAD: AVG 0.330535 MAX 0.363446 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75967.6 LOAD: AVG 0.330535 MAX 0.350136 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75967.6 LDB: =============== DONE WITH MIGRATION ================ 75967.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46531000 380.894 -297.081 -23.6267 -297.081 118.416 -221.384 -23.6267 -221.384 74.3057 GPRESSURE: 46531000 335.017 -258.099 -75.0763 -387.917 170.113 -197.582 -67.3724 -76.1223 112.619 PRESSAVG: 46531000 -46.8679 -11.5212 -20.0324 -11.5212 63.7344 -14.5637 -20.0324 -14.5637 -7.49284 GPRESSAVG: 46531000 -46.6861 -9.07612 -20.8919 -11.7075 63.3078 -15.3575 -17.3272 -16.1532 -6.86937 TIMING: 46531000 CPU: 75969.8, 0.00976631/step Wall: 75969.8, 0.00976631/step, 9.41093 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46531000 1936.8495 10394.2348 6817.0412 102.5372 -81475.3714 659.2916 0.0000 0.0000 24347.2663 -37218.1508 309.4082 -61565.4171 -37038.2064 308.9688 191.2050 205.9165 351673.9971 3.1246 3.2508 PRESSURE: 46531500 12.6194 -50.2957 -54.8528 -50.2957 291.817 161.256 -54.8528 161.256 -109.778 GPRESSURE: 46531500 -183.696 169.239 -129.643 -152.332 400.101 76.6898 120.348 63.5217 63.5894 PRESSAVG: 46531500 77.0666 29.6747 -39.2565 29.6747 -55.7754 48.038 -39.2565 48.038 -3.57915 GPRESSAVG: 46531500 75.7352 28.8705 -40.8157 29.6379 -57.2207 48.3584 -41.5768 48.8532 -1.72024 TIMING: 46531500 CPU: 75974.7, 0.00977014/step Wall: 75974.7, 0.00977014/step, 9.41326 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46531500 1942.8797 10404.4050 6925.0273 100.2475 -81707.8613 722.3380 0.0000 0.0000 24420.5242 -37192.4397 310.3392 -61612.9639 -37012.9082 309.6507 64.8860 93.3313 350233.5690 5.9040 5.5981 PRESSURE: 46532000 469.745 -12.3768 -306.593 -12.3768 -146.376 333.114 -306.593 333.114 43.3565 GPRESSURE: 46532000 413.01 -59.8912 -414.779 -215.121 -75.4977 293.487 -339.491 296.295 66.2868 PRESSAVG: 46532000 40.0768 30.9229 -3.00707 30.9229 12.5192 74.8094 -3.00707 74.8094 -10.1884 GPRESSAVG: 46532000 41.9811 31.835 -1.84117 30.5619 12.9409 75.0531 -1.36568 76.0267 -12.4489 TIMING: 46532000 CPU: 75979.6, 0.00975336/step Wall: 75979.6, 0.00975336/step, 9.39574 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46532000 1896.4205 10595.9114 6835.9854 71.3245 -81442.4429 600.5473 0.0000 0.0000 24506.2297 -36936.0240 311.4284 -61442.2537 -36761.1007 310.4432 122.2419 134.5998 350840.0860 14.1359 14.1577 LDB: ============= START OF LOAD BALANCING ============== 75982.8 LDB: ============== END OF LOAD BALANCING =============== 75982.8 LDB: =============== DONE WITH MIGRATION ================ 75982.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75983.2 LDB: Largest compute 2522 load 0.046287 is 14.0% of average load 0.331158 LDB: Average compute 0.012480 is 3.8% of average load 0.331158 LDB: TIME 75983.2 LOAD: AVG 0.331158 MAX 0.359025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75983.2 LOAD: AVG 0.331158 MAX 0.359025 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75983.2 LOAD: AVG 0.331158 MAX 0.350223 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75983.2 LDB: =============== DONE WITH MIGRATION ================ 75983.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46532500 265.536 -51.7961 70.4512 -51.7961 455.676 469.642 70.4512 469.642 56.3878 GPRESSURE: 46532500 199.241 69.6338 83.0073 -95.3453 511.94 517.084 36.646 295.044 145.711 PRESSAVG: 46532500 34.5997 24.1974 -1.19278 24.1974 -49.0246 96.1806 -1.19278 96.1806 8.07885 GPRESSAVG: 46532500 34.5912 24.781 -3.16064 25.6632 -48.1978 95.3242 -1.69455 95.1345 7.86784 TIMING: 46532500 CPU: 75984.5, 0.00974499/step Wall: 75984.5, 0.00974499/step, 9.38632 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46532500 1928.3554 10338.8991 6927.2027 91.2600 -81427.1362 620.2538 0.0000 0.0000 24477.8538 -37043.3113 311.0678 -61521.1651 -36862.5686 310.4817 259.2000 285.6305 349024.4485 -2.1154 -1.9129 PRESSURE: 46533000 -150.156 148.516 -270.416 148.516 -193.285 257.045 -270.416 257.045 397.31 GPRESSURE: 46533000 13.0218 48.1736 -227.022 -57.0751 -207.846 321.854 -283.939 23.5628 282.179 PRESSAVG: 46533000 -2.36575 28.0059 -61.2608 28.0059 -9.11045 44.2848 -61.2608 44.2848 1.03911 GPRESSAVG: 46533000 -2.65605 27.3912 -59.7355 28.8309 -9.35317 43.7072 -60.053 44.9586 0.368433 TIMING: 46533000 CPU: 75989.4, 0.00974955/step Wall: 75989.4, 0.00974955/step, 9.38936 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46533000 1897.5454 10441.3368 6901.7504 82.5202 -81282.8125 593.9464 0.0000 0.0000 24108.3600 -37257.3533 306.3722 -61365.7133 -37083.5604 309.6425 17.9562 29.1185 349900.7316 -3.4790 -3.8803 PRESSURE: 46533500 534.028 99.76 -58.0388 99.76 -159.289 -24.4605 -58.0388 -24.4605 146.872 GPRESSURE: 46533500 543.959 74.4435 -194.328 56.8996 -284.281 -24.0973 24.1697 81.1157 277.927 PRESSAVG: 46533500 28.2038 31.3798 60.3364 31.3798 3.60395 21.6902 60.3364 21.6902 4.1188 GPRESSAVG: 46533500 27.149 31.2953 61.5995 31.7956 3.50836 24.2277 58.2373 21.0437 5.16168 TIMING: 46533500 CPU: 75994.2, 0.00977832/step Wall: 75994.2, 0.00977832/step, 9.41571 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46533500 1916.9528 10380.5438 6920.5842 83.3701 -81838.5252 876.7062 0.0000 0.0000 24447.6603 -37212.7078 310.6840 -61660.3681 -37039.3261 309.1402 173.8704 179.2015 350577.9313 11.9755 11.9397 LDB: ============= START OF LOAD BALANCING ============== 75998.4 LDB: ============== END OF LOAD BALANCING =============== 75998.4 LDB: =============== DONE WITH MIGRATION ================ 75998.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75998.8 LDB: Largest compute 2528 load 0.045755 is 13.9% of average load 0.329213 LDB: Average compute 0.012446 is 3.8% of average load 0.329213 LDB: TIME 75998.8 LOAD: AVG 0.329213 MAX 0.361814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 75998.8 LOAD: AVG 0.329213 MAX 0.361814 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 75998.8 LOAD: AVG 0.329213 MAX 0.347826 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 75998.8 LDB: =============== DONE WITH MIGRATION ================ 75998.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46534000 155.585 -151.743 -14.2275 -151.743 254.361 0.061973 -14.2275 0.061973 -217.811 GPRESSURE: 46534000 -9.02837 -182.37 -40.6544 -115.1 231.051 114.904 -198.326 -72.8881 28.7063 PRESSAVG: 46534000 -17.252 12.67 36.8635 12.67 36.9498 -15.4283 36.8635 -15.4283 -4.12703 GPRESSAVG: 46534000 -16.4567 12.4849 35.7843 12.2009 35.7305 -16.1624 38.1392 -15.1822 -5.39582 TIMING: 46534000 CPU: 75999.1, 0.00976423/step Wall: 75999.1, 0.00976423/step, 9.40078 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46534000 1938.5985 10485.1868 6924.0761 95.5104 -81615.7005 732.7337 0.0000 0.0000 24557.0739 -36882.5210 312.0745 -61439.5949 -36698.2302 309.7193 64.0452 83.5763 351293.6026 5.1903 4.6260 PRESSURE: 46534500 394.784 -171.81 181.045 -171.81 342.832 101.479 181.045 101.479 265.383 GPRESSURE: 46534500 379.783 156.541 95.4301 -339.67 245.455 97.5534 338.89 -39.6399 341.215 PRESSAVG: 46534500 35.3369 45.1676 10.1055 45.1676 -32.8922 35.6702 10.1055 35.6702 26.8547 GPRESSAVG: 46534500 34.8577 45.5396 10.2728 45.9421 -33.4608 36.0965 11.2815 35.019 26.7017 TIMING: 46534500 CPU: 76004, 0.00973603/step Wall: 76004, 0.00973603/step, 9.37229 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46534500 1983.4874 10462.6863 6890.2493 96.9359 -81452.7117 692.8128 0.0000 0.0000 24483.0622 -36843.4778 311.1339 -61326.5401 -36670.1480 311.4763 334.3331 322.1512 350928.8615 9.7665 9.3662 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 -505.546 405.994 -382.186 405.994 -476.578 -64.8865 -382.186 -64.8865 -150.027 GPRESSURE: 46535000 -500.49 137.3 -324.73 335.281 -355.733 7.28895 -302.78 -70.2995 -198.764 PRESSAVG: 46535000 5.12053 -0.409123 64.481 -0.409123 38.8115 33.8255 64.481 33.8255 -14.2673 GPRESSAVG: 46535000 6.09058 0.746126 64.6281 0.0068346 40.3289 34.4144 64.4303 32.6111 -13.6825 TIMING: 46535000 CPU: 76008.9, 0.00974485/step Wall: 76008.9, 0.00974485/step, 9.37942 hours remaining, 3951.738281 MB of memory 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 1914.3610 10411.1355 6854.8350 93.3301 -81469.0561 545.4263 0.0000 0.0000 24473.3804 -37176.5878 311.0109 -61649.9682 -37003.9352 310.4996 -377.3834 -351.6623 351466.2759 9.8882 10.9123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46535000 LDB: ============= START OF LOAD BALANCING ============== 76014 LDB: ============== END OF LOAD BALANCING =============== 76014 LDB: =============== DONE WITH MIGRATION ================ 76014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76014.4 LDB: Largest compute 107 load 0.046388 is 14.1% of average load 0.329257 LDB: Average compute 0.012456 is 3.8% of average load 0.329257 LDB: TIME 76014.4 LOAD: AVG 0.329257 MAX 0.359899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76014.4 LOAD: AVG 0.329257 MAX 0.359899 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76014.4 LOAD: AVG 0.329257 MAX 0.348821 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76014.4 LDB: =============== DONE WITH MIGRATION ================ 76014.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46535500 -346.12 -117.189 62.4375 -117.189 -77.3728 302.28 62.4375 302.28 277.762 GPRESSURE: 46535500 -208.75 -89.9905 -24.0259 -114.635 -111.791 244.706 67.1321 380.369 247.376 PRESSAVG: 46535500 53.9762 20.0543 36.2082 20.0543 -42.0545 43.9812 36.2082 43.9812 -18.6842 GPRESSAVG: 46535500 53.1017 20.2195 36.8307 22.1139 -42.3804 44.4428 35.3981 43.4722 -19.3173 TIMING: 46535500 CPU: 76013.8, 0.00980412/step Wall: 76013.8, 0.00980412/step, 9.43511 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46535500 1871.6255 10558.8027 6919.0781 90.9176 -81785.6522 660.0022 0.0000 0.0000 24335.9831 -37349.2429 309.2648 -61685.2261 -37172.8133 309.3147 -48.5770 -24.3884 349905.9192 -2.2542 -2.8653 PRESSURE: 46536000 -179.574 64.9201 -21.8211 64.9201 193.015 -50.2494 -21.8211 -50.2494 -233.232 GPRESSURE: 46536000 -120.997 -2.54772 -179.72 104.979 278.207 -117.913 -34.3453 -52.4539 -251.898 PRESSAVG: 46536000 -27.7757 -8.67365 15.3427 -8.67365 65.9183 -13.3914 15.3427 -13.3914 -2.32694 GPRESSAVG: 46536000 -28.9497 -9.59281 14.2509 -9.27708 65.4137 -15.6995 15.3757 -14.7481 -1.38975 TIMING: 46536000 CPU: 76018.6, 0.00966187/step Wall: 76018.6, 0.00966187/step, 9.29686 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46536000 1966.4717 10356.3742 6887.4852 85.1376 -81573.1998 536.7456 0.0000 0.0000 24384.6230 -37356.3625 309.8830 -61740.9856 -37173.6172 309.5454 -73.2639 -31.5628 349015.7012 11.9386 11.6914 PRESSURE: 46536500 264.722 92.9468 -44.7802 92.9468 229.59 13.3649 -44.7802 13.3649 92.4195 GPRESSURE: 46536500 323.86 42.1913 -75.7371 -151.86 149.66 25.1441 -31.6471 -37.0619 216.947 PRESSAVG: 46536500 11.2574 -21.3917 46.2872 -21.3917 -48.2573 28.0369 46.2872 28.0369 27.4006 GPRESSAVG: 46536500 11.3625 -18.8224 46.007 -21.3452 -49.1339 27.6204 47.8913 26.0455 27.6814 TIMING: 46536500 CPU: 76023.5, 0.00970655/step Wall: 76023.5, 0.00970655/step, 9.33851 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46536500 1898.3275 10436.6766 6888.7548 100.3880 -82105.6823 998.0152 0.0000 0.0000 24539.5213 -37243.9989 311.8514 -61783.5202 -37061.4321 309.5753 195.5772 230.1553 348759.5321 -3.1998 -3.3633 LDB: ============= START OF LOAD BALANCING ============== 76029.5 LDB: ============== END OF LOAD BALANCING =============== 76029.5 LDB: =============== DONE WITH MIGRATION ================ 76029.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76029.9 LDB: Largest compute 2522 load 0.043890 is 13.3% of average load 0.329757 LDB: Average compute 0.012503 is 3.8% of average load 0.329757 LDB: TIME 76029.9 LOAD: AVG 0.329757 MAX 0.349133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76029.9 LOAD: AVG 0.329757 MAX 0.349133 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76029.9 LOAD: AVG 0.329757 MAX 0.349133 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76029.9 LDB: =============== DONE WITH MIGRATION ================ 76029.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46537000 46.8939 -41.8606 -334.692 -41.8606 276.88 90.8544 -334.692 90.8544 490.081 GPRESSURE: 46537000 9.60456 211.387 -494.798 -54.6358 355.004 137.392 -112.766 -7.98888 448.732 PRESSAVG: 46537000 8.47622 46.3125 28.0946 46.3125 -17.9818 27.893 28.0946 27.893 27.0076 GPRESSAVG: 46537000 6.53296 45.0591 27.6899 45.375 -16.0625 26.8386 27.5198 28.8391 27.4666 TIMING: 46537000 CPU: 76028.3, 0.00972849/step Wall: 76028.3, 0.00972849/step, 9.35827 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46537000 1912.3240 10440.6832 6919.8146 94.2791 -81645.0632 728.1748 0.0000 0.0000 24451.5307 -37098.2567 310.7332 -61549.7874 -36908.9174 310.5170 271.2848 271.1135 349359.4430 5.8340 5.9790 PRESSURE: 46537500 186.31 -21.4116 -88.4069 -21.4116 298.456 90.1226 -88.4069 90.1226 465.082 GPRESSURE: 46537500 108.411 -20.5804 -195.663 21.4552 415.933 62.7552 -10.0014 137.4 434.017 PRESSAVG: 46537500 46.6139 23.9806 21.4725 23.9806 40.0202 -58.0235 21.4725 -58.0235 16.9618 GPRESSAVG: 46537500 47.2204 24.001 21.8688 25.3681 38.3727 -57.5887 18.8119 -57.7895 17.4113 TIMING: 46537500 CPU: 76033.2, 0.0097805/step Wall: 76033.2, 0.0097805/step, 9.40694 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46537500 1951.2589 10498.5199 6886.1447 96.6132 -81282.7248 695.9132 0.0000 0.0000 24242.4062 -36911.8687 308.0757 -61154.2749 -36734.4957 310.0739 316.6159 319.4535 351124.2043 34.5320 34.3348 PRESSURE: 46538000 -501.706 -466.292 -137.993 -466.292 -479.242 57.251 -137.993 57.251 53.0866 GPRESSURE: 46538000 -353.339 -482.723 -300.205 -268.6 -515.817 -157.241 -110.99 181.152 -23.0821 PRESSAVG: 46538000 -48.1308 29.9167 27.336 29.9167 -15.3103 -37.2653 27.336 -37.2653 8.4674 GPRESSAVG: 46538000 -46.9971 30.8259 27.3093 28.9379 -14.1992 -37.6156 27.9245 -36.3695 6.18952 TIMING: 46538000 CPU: 76038, 0.0096415/step Wall: 76038, 0.0096415/step, 9.27191 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46538000 1922.3382 10434.5926 6897.0828 84.9979 -81362.8318 613.0570 0.0000 0.0000 24152.7695 -37257.9938 306.9365 -61410.7632 -37100.0380 309.3842 -309.2873 -297.4125 352251.9970 -18.3246 -18.3356 PRESSURE: 46538500 44.0969 4.54402 -184.085 4.54402 -184.852 219.226 -184.085 219.226 -100.237 GPRESSURE: 46538500 3.29937 -75.8556 -41.1854 -205.801 -112.325 50.092 -255.258 369.845 -29.2039 PRESSAVG: 46538500 10.4625 16.9693 44.9684 16.9693 -56.9395 -24.45 44.9684 -24.45 22.5855 GPRESSAVG: 46538500 9.37903 16.4537 43.9623 16.4771 -57.0234 -23.9382 45.2103 -21.969 23.0479 TIMING: 46538500 CPU: 76042.9, 0.0096571/step Wall: 76042.9, 0.0096571/step, 9.28557 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46538500 1916.8245 10479.6784 6926.0818 77.9432 -81596.7886 736.2394 0.0000 0.0000 24397.2034 -37062.8179 310.0428 -61460.0213 -36877.4127 309.2437 -80.3304 -46.0765 350002.8400 -7.9638 -8.1988 LDB: ============= START OF LOAD BALANCING ============== 76045 LDB: ============== END OF LOAD BALANCING =============== 76045 LDB: =============== DONE WITH MIGRATION ================ 76045 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76045.4 LDB: Largest compute 2522 load 0.043984 is 13.4% of average load 0.329439 LDB: Average compute 0.012461 is 3.8% of average load 0.329439 LDB: TIME 76045.4 LOAD: AVG 0.329439 MAX 0.357631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76045.4 LOAD: AVG 0.329439 MAX 0.357631 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76045.4 LOAD: AVG 0.329439 MAX 0.348151 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76045.4 LDB: =============== DONE WITH MIGRATION ================ 76045.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46539000 -436.39 -282.49 209.694 -282.49 -205.529 97.3447 209.694 97.3447 -47.5091 GPRESSURE: 46539000 -418.742 -157.655 71.1675 -302.916 -124.005 -36.8292 -7.46154 -57.4785 -68.1459 PRESSAVG: 46539000 -34.0155 63.9711 69.8357 63.9711 -18.2427 12.348 69.8357 12.348 -5.15107 GPRESSAVG: 46539000 -33.7531 63.2646 69.337 64.5007 -17.6362 10.8427 69.0699 12.1911 -6.9179 TIMING: 46539000 CPU: 76047.7, 0.00973164/step Wall: 76047.7, 0.00973164/step, 9.35589 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46539000 1966.4791 10553.6773 6851.7399 96.1749 -81578.6676 759.3638 0.0000 0.0000 24375.7510 -36975.4816 309.7702 -61351.2326 -36802.0403 309.9758 -229.8092 -203.6310 350017.4383 -19.1364 -19.4357 PRESSURE: 46539500 -202.577 -193.894 -122.793 -193.894 632.497 -223.536 -122.793 -223.536 -58.6211 GPRESSURE: 46539500 -56.074 -108.051 -220.302 -132.069 568.166 -227.361 -57.7807 -394.811 -73.452 PRESSAVG: 46539500 -21.1136 13.1018 7.56347 13.1018 -10.6607 4.79878 7.56347 4.79878 27.7148 GPRESSAVG: 46539500 -20.4399 12.0842 7.19233 13.9999 -10.0845 3.43031 6.71823 4.11216 28.9347 TIMING: 46539500 CPU: 76052.6, 0.00977472/step Wall: 76052.6, 0.00977472/step, 9.39595 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46539500 1909.7278 10631.0857 6931.4874 90.0561 -81448.7180 748.7097 0.0000 0.0000 24683.7725 -36453.8787 313.6846 -61137.6512 -36270.2536 311.3650 123.7665 146.2135 351401.4109 -1.3532 -0.5299 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 -391.741 -268.527 180.669 -268.527 -366.063 259.205 180.669 259.205 -402.444 GPRESSURE: 46540000 -192.717 -262.627 269.399 -167.922 -430.41 256.987 113.065 45.6227 -425.318 PRESSAVG: 46540000 -1.63434 28.5053 12.0224 28.5053 -24.4894 -6.39529 12.0224 -6.39529 0.114351 GPRESSAVG: 46540000 -3.15763 29.2509 11.1924 28.0222 -23.2664 -9.53251 12.5753 -5.42991 -0.125813 TIMING: 46540000 CPU: 76057.5, 0.00971735/step Wall: 76057.5, 0.00971735/step, 9.33945 hours remaining, 3951.738281 MB of memory 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 1882.1503 10622.0538 6898.9657 96.7580 -80947.3947 342.4730 0.0000 0.0000 24506.1437 -36598.8503 311.4273 -61104.9940 -36416.9399 312.4821 -386.7493 -349.4815 351402.1304 -8.6698 -8.8499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46540000 LDB: ============= START OF LOAD BALANCING ============== 76060.6 LDB: ============== END OF LOAD BALANCING =============== 76060.6 LDB: =============== DONE WITH MIGRATION ================ 76060.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76061 LDB: Largest compute 107 load 0.042866 is 13.0% of average load 0.330982 LDB: Average compute 0.012518 is 3.8% of average load 0.330982 LDB: TIME 76061 LOAD: AVG 0.330982 MAX 0.352893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76061 LOAD: AVG 0.330982 MAX 0.352893 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76061 LOAD: AVG 0.330982 MAX 0.350106 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76061 LDB: =============== DONE WITH MIGRATION ================ 76061 Info: useSync: 1 useProxySync: 0 PRESSURE: 46540500 -35.3038 179.127 99.5226 179.127 91.2762 339.035 99.5226 339.035 -65.1816 GPRESSURE: 46540500 153.954 140.418 169.4 287.824 -55.019 245.34 10.9539 388.704 -84.4053 PRESSAVG: 46540500 43.99 10.361 39.436 10.361 -14.4346 14.1853 39.436 14.1853 -1.6615 GPRESSAVG: 46540500 42.1364 11.2923 37.9256 10.9588 -14.8746 13.2147 39.575 13.0458 -1.38221 TIMING: 46540500 CPU: 76062.3, 0.00969508/step Wall: 76062.3, 0.00969508/step, 9.3167 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46540500 1982.1859 10566.6968 6934.4170 95.0180 -81173.1397 557.0530 0.0000 0.0000 24495.2271 -36542.5420 311.2885 -61037.7690 -36368.3599 311.3142 -3.0697 4.8433 349876.9523 9.2980 8.6265 PRESSURE: 46541000 -487.115 -118.735 -532.238 -118.735 297.554 -306.085 -532.238 -306.085 -47.3324 GPRESSURE: 46541000 -257.007 -194.614 -506.139 -50.8308 277.169 -180.309 -424.336 -227.869 -169.056 PRESSAVG: 46541000 -19.0367 1.7002 1.96556 1.7002 59.3815 10.1445 1.96556 10.1445 -7.9674 GPRESSAVG: 46541000 -18.2938 1.22065 3.05908 1.26981 58.9863 11.2847 1.41114 10.0033 -8.13701 TIMING: 46541000 CPU: 76067.1, 0.00964652/step Wall: 76067.1, 0.00964652/step, 9.26869 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46541000 1915.6008 10421.1382 6927.5022 92.9854 -81352.9051 733.8763 0.0000 0.0000 24506.9496 -36754.8527 311.4375 -61261.8022 -36575.1943 312.5540 -78.9644 -49.6313 350415.8984 10.7925 10.8518 PRESSURE: 46541500 186.558 -94.3881 -58.8689 -94.3881 -571.4 -125.393 -58.8689 -125.393 -89.2146 GPRESSURE: 46541500 79.2868 -159.821 -106.383 -166.112 -388.025 -11.235 -35.2749 16.2287 -125.729 PRESSAVG: 46541500 69.509 -27.5292 -26.8482 -27.5292 -70.3172 -15.1653 -26.8482 -15.1653 -11.4281 GPRESSAVG: 46541500 69.6987 -29.2098 -26.0411 -27.2167 -68.0842 -14.6725 -26.4654 -15.3515 -12.6721 TIMING: 46541500 CPU: 76072, 0.00967779/step Wall: 76072, 0.00967779/step, 9.2974 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46541500 1916.1462 10427.4645 6898.7622 79.9904 -81282.2857 671.9939 0.0000 0.0000 24389.5089 -36898.4195 309.9451 -61287.9284 -36724.7080 310.6945 -158.0189 -144.8225 350365.8708 -4.0788 -3.6859 LDB: ============= START OF LOAD BALANCING ============== 76076.1 LDB: ============== END OF LOAD BALANCING =============== 76076.1 LDB: =============== DONE WITH MIGRATION ================ 76076.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76076.5 LDB: Largest compute 2503 load 0.047470 is 14.3% of average load 0.331884 LDB: Average compute 0.012525 is 3.8% of average load 0.331884 LDB: TIME 76076.5 LOAD: AVG 0.331884 MAX 0.357756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76076.5 LOAD: AVG 0.331884 MAX 0.357756 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76076.5 LOAD: AVG 0.331884 MAX 0.349894 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76076.5 LDB: =============== DONE WITH MIGRATION ================ 76076.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46542000 -27.4508 -205.853 -274.548 -205.853 -1.76646 235.884 -274.548 235.884 685.76 GPRESSURE: 46542000 -68.1187 -219.027 -268.766 -229.68 25.11 71.5445 -247.678 349.459 756.875 PRESSAVG: 46542000 4.61295 -2.78021 -61.2167 -2.78021 3.29804 -6.62418 -61.2167 -6.62418 10.4962 GPRESSAVG: 46542000 5.8554 -3.25458 -63.0061 -1.37028 2.33714 -8.85511 -59.7591 -4.5268 11.864 TIMING: 46542000 CPU: 76076.8, 0.00970424/step Wall: 76076.8, 0.00970425/step, 9.32147 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46542000 1887.5399 10524.8687 6950.8186 86.8117 -81254.0682 454.3073 0.0000 0.0000 24510.5110 -36839.2110 311.4828 -61349.7219 -36674.8387 311.0496 218.8477 237.9555 349275.0174 6.1357 6.6855 PRESSURE: 46542500 110.608 -158.107 -60.7553 -158.107 405.908 10.3779 -60.7553 10.3779 96.1889 GPRESSURE: 46542500 141.545 -159.55 -129.08 -410.467 317.706 2.18595 -116.95 118.289 125.153 PRESSAVG: 46542500 63.5673 55.4577 -0.933628 55.4577 -22.0614 12.1078 -0.933628 12.1078 -11.09 GPRESSAVG: 46542500 63.3693 55.2689 -1.0269 55.4726 -19.7517 14.0888 0.255041 11.053 -9.56414 TIMING: 46542500 CPU: 76081.6, 0.00959784/step Wall: 76081.6, 0.00959784/step, 9.21793 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46542500 1895.5670 10489.4794 6896.6145 92.6379 -81141.4001 611.6423 0.0000 0.0000 24497.4375 -36658.0215 311.3166 -61155.4590 -36484.0056 311.9143 204.2347 194.8011 350149.8885 10.1386 11.3511 PRESSURE: 46543000 -32.0935 -25.0257 -45.9231 -25.0257 173.519 -121.176 -45.9231 -121.176 -5.50467 GPRESSURE: 46543000 44.1729 34.3809 -1.9903 -24.0712 165.991 -216.828 -82.4983 -91.8388 58.1209 PRESSAVG: 46543000 -15.0705 -15.732 32.1301 -15.732 50.6125 25.4505 32.1301 25.4505 9.05007 GPRESSAVG: 46543000 -14.2231 -13.2629 34.6434 -17.3953 50.6308 24.7427 30.1178 26.6989 7.7353 TIMING: 46543000 CPU: 76086.5, 0.00966207/step Wall: 76086.5, 0.00966207/step, 9.27827 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46543000 1950.0817 10404.8917 6836.4907 88.2280 -81160.3006 412.9732 0.0000 0.0000 24550.5807 -36917.0546 311.9920 -61467.6353 -36727.7268 311.2613 45.3068 89.4282 350554.6590 14.8640 14.7143 LDB: ============= START OF LOAD BALANCING ============== 76091.6 LDB: ============== END OF LOAD BALANCING =============== 76091.6 LDB: =============== DONE WITH MIGRATION ================ 76091.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76091.9 LDB: Largest compute 2503 load 0.044675 is 13.6% of average load 0.329559 LDB: Average compute 0.012423 is 3.8% of average load 0.329559 LDB: TIME 76091.9 LOAD: AVG 0.329559 MAX 0.364127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76091.9 LOAD: AVG 0.329559 MAX 0.364127 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76091.9 LOAD: AVG 0.329559 MAX 0.349174 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76092 LDB: =============== DONE WITH MIGRATION ================ 76092 Info: useSync: 1 useProxySync: 0 PRESSURE: 46543500 -141.933 -176.339 -95.429 -176.339 58.538 -58.5105 -95.429 -58.5105 -90.9188 GPRESSURE: 46543500 -107.393 -148.734 -120.107 -236.905 189.126 31.8595 -96.537 -298.803 -170.209 PRESSAVG: 46543500 39.008 21.2586 18.3671 21.2586 -17.638 4.8858 18.3671 4.8858 3.78229 GPRESSAVG: 46543500 37.9967 20.8814 17.4013 23.2779 -16.559 4.72356 18.375 5.93044 2.68031 TIMING: 46543500 CPU: 76091.3, 0.00966386/step Wall: 76091.3, 0.00966386/step, 9.27865 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46543500 1872.9398 10477.1317 6862.2003 88.2804 -81226.9224 487.2182 0.0000 0.0000 24564.3713 -36874.7807 312.1672 -61439.1520 -36700.1757 309.7032 -58.1047 -29.4921 351462.4830 8.3841 8.0393 PRESSURE: 46544000 436.621 -147.968 -130.442 -147.968 -203.614 47.0126 -130.442 47.0126 232.669 GPRESSURE: 46544000 366.432 -89.8599 -167.867 -119.479 -148.669 -87.5381 -98.0283 -48.6904 223.935 PRESSAVG: 46544000 69.938 38.3214 74.1084 38.3214 -59.2472 19.7178 74.1084 19.7178 3.0972 GPRESSAVG: 46544000 69.9151 38.3025 73.7284 37.1064 -59.2541 20.0335 76.2719 20.3211 3.89503 TIMING: 46544000 CPU: 76096.1, 0.00963465/step Wall: 76096.1, 0.00963465/step, 9.24927 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46544000 1890.9117 10418.8421 6926.0573 86.5169 -81493.5023 757.7475 0.0000 0.0000 24546.8643 -36866.5625 311.9447 -61413.4268 -36679.0339 310.9350 155.2255 147.2326 350432.2163 4.5960 4.8520 PRESSURE: 46544500 197.758 194.505 296.697 194.505 645.935 241.45 296.697 241.45 101.83 GPRESSURE: 46544500 171.439 147.966 142.859 -33.7774 674.021 338.57 432.616 140.06 159.286 PRESSAVG: 46544500 60.3978 24.96 29.1516 24.96 -41.5626 3.86902 29.1516 3.86902 -7.89273 GPRESSAVG: 46544500 60.0566 25.4694 28.1184 24.2104 -42.0926 3.33225 28.1669 3.26318 -8.84999 TIMING: 46544500 CPU: 76100.9, 0.00958534/step Wall: 76100.9, 0.00958534/step, 9.20059 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46544500 1933.0315 10528.9474 6857.0561 88.5143 -81492.0286 659.4012 0.0000 0.0000 24409.7477 -37015.3303 310.2023 -61425.0780 -36849.0837 310.5377 315.1744 334.9154 350206.4925 3.6475 3.0380 LDB: ============= START OF LOAD BALANCING ============== 76106.9 LDB: ============== END OF LOAD BALANCING =============== 76106.9 LDB: =============== DONE WITH MIGRATION ================ 76106.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76107.3 LDB: Largest compute 2503 load 0.042798 is 12.9% of average load 0.330631 LDB: Average compute 0.012422 is 3.8% of average load 0.330631 LDB: TIME 76107.3 LOAD: AVG 0.330631 MAX 0.364098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76107.3 LOAD: AVG 0.330631 MAX 0.364098 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76107.3 LOAD: AVG 0.330631 MAX 0.350252 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76107.3 LDB: =============== DONE WITH MIGRATION ================ 76107.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46545000 35.2417 157.549 -199.448 157.549 73.7402 -4.2939 -199.448 -4.2939 -3.75009 GPRESSURE: 46545000 -5.86149 203.833 -30.6802 -7.1753 204.529 89.4301 -29.3148 -38.7548 -7.76929 PRESSAVG: 46545000 13.57 40.4682 -1.32453 40.4682 -41.8642 63.6693 -1.32453 63.6693 -17.9081 GPRESSAVG: 46545000 14.2346 40.2564 -1.72963 40.4976 -41.607 61.9967 -1.04132 63.9567 -18.9655 TIMING: 46545000 CPU: 76105.7, 0.00965677/step Wall: 76105.7, 0.00965677/step, 9.26782 hours remaining, 3951.738281 MB of memory 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 1864.0098 10366.9170 6905.8111 84.5921 -81660.6110 939.2401 0.0000 0.0000 24151.7384 -37348.3025 306.9234 -61500.0410 -37170.4683 309.8170 35.0773 63.6328 350526.5887 -15.4007 -15.4460 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 134.648 67.9949 -576.767 67.9949 18.1839 42.4454 -576.767 42.4454 -195.02 GPRESSURE: 46545500 206.338 -10.8887 -628.546 -59.6242 10.4309 155.859 -488.327 -20.9432 -282.44 PRESSAVG: 46545500 20.4082 15.8036 -30.9409 15.8036 -14.0214 -25.0513 -30.9409 -25.0513 17.5069 GPRESSAVG: 46545500 18.7006 18.29 -30.0811 15.745 -13.3839 -24.0032 -30.2244 -24.6025 17.3038 TIMING: 46545500 CPU: 76110.5, 0.00962689/step Wall: 76110.5, 0.00962689/step, 9.23781 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46545500 1902.6852 10446.2890 6891.0684 94.6603 -81700.1325 828.4585 0.0000 0.0000 24428.6810 -37108.2902 310.4429 -61536.9712 -36931.8996 308.7281 -14.0628 -21.8904 350780.1429 7.9646 7.5402 PRESSURE: 46546000 -316.419 20.9187 126.326 20.9187 -454.194 208.824 126.326 208.824 178.774 GPRESSURE: 46546000 -234.017 129.588 76.2357 -45.7589 -434.248 123.393 189.31 127.782 125.069 PRESSAVG: 46546000 84.0999 -17.943 -33.5334 -17.943 -57.19 20.0364 -33.5334 20.0364 11.9862 GPRESSAVG: 46546000 83.9338 -19.1279 -35.6958 -16.1424 -58.5214 20.3165 -33.3405 18.4789 11.1769 TIMING: 46546000 CPU: 76115.4, 0.00962964/step Wall: 76115.4, 0.00962964/step, 9.2391 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46546000 1914.1786 10388.2169 6892.9673 87.1269 -81296.4526 521.8912 0.0000 0.0000 24484.1739 -37007.8979 311.1481 -61492.0718 -36835.1024 310.4399 -197.2795 -181.0655 351114.6667 12.9654 12.1964 PRESSURE: 46546500 126.008 -161.03 -567.38 -161.03 276.923 -164.468 -567.38 -164.468 454.005 GPRESSURE: 46546500 196.857 -248.752 -466.45 -319.962 328.161 -270.972 -750.761 -122.325 417.204 PRESSAVG: 46546500 78.7264 -19.4593 -31.6793 -19.4593 -107.589 -15.5898 -31.6793 -15.5898 13.4683 GPRESSAVG: 46546500 78.3622 -18.5175 -31.6125 -20.3887 -106.526 -14.4085 -32.5375 -12.9944 13.3868 TIMING: 46546500 CPU: 76120.2, 0.00964888/step Wall: 76120.2, 0.00964888/step, 9.25622 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46546500 1901.7817 10441.0401 6789.1841 87.5319 -81567.5348 854.7688 0.0000 0.0000 24369.7498 -37123.4784 309.6940 -61493.2282 -36944.1629 310.4393 285.6453 314.0739 349641.6115 -5.1313 -4.9256 LDB: ============= START OF LOAD BALANCING ============== 76122.4 LDB: ============== END OF LOAD BALANCING =============== 76122.4 LDB: =============== DONE WITH MIGRATION ================ 76122.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76122.8 LDB: Largest compute 2503 load 0.044765 is 13.5% of average load 0.332189 LDB: Average compute 0.012461 is 3.8% of average load 0.332189 LDB: TIME 76122.8 LOAD: AVG 0.332189 MAX 0.361497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76122.8 LOAD: AVG 0.332189 MAX 0.361497 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76122.8 LOAD: AVG 0.332189 MAX 0.351865 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76122.8 LDB: =============== DONE WITH MIGRATION ================ 76122.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46547000 -301.39 -83.3525 -180.316 -83.3525 -536.007 160.298 -180.316 160.298 -816.594 GPRESSURE: 46547000 -327.739 40.2104 -100.816 -136.099 -530.168 267.14 -225.692 48.5132 -748.406 PRESSAVG: 46547000 16.923 -35.3104 0.821301 -35.3104 6.63423 -24.3748 0.821301 -24.3748 32.8197 GPRESSAVG: 46547000 16.0242 -35.0036 0.986724 -35.5398 7.13075 -23.9839 0.783724 -23.5719 30.9298 TIMING: 46547000 CPU: 76125, 0.00967657/step Wall: 76125, 0.00967657/step, 9.28144 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46547000 1899.8880 10405.8911 6901.1228 78.9224 -81502.4397 624.6270 0.0000 0.0000 24326.3901 -37265.5984 309.1429 -61591.9885 -37089.9934 308.9551 -551.3304 -535.4377 350966.5055 18.7923 18.0282 PRESSURE: 46547500 127.664 -269.919 -247.417 -269.919 -284.717 522.939 -247.417 522.939 650.873 GPRESSURE: 46547500 133.67 -344.589 -327.316 -346.047 -179.619 445.32 -143.232 525.808 613.797 PRESSAVG: 46547500 40.7336 -62.224 16.1568 -62.224 -84.924 3.38831 16.1568 3.38831 7.35958 GPRESSAVG: 46547500 39.9967 -62.5183 16.7876 -62.3382 -84.5056 2.1412 17.6056 2.80876 6.52721 TIMING: 46547500 CPU: 76129.9, 0.00979336/step Wall: 76129.9, 0.00979336/step, 9.3921 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46547500 1864.0124 10305.9736 6870.2508 92.6444 -81530.2576 752.4085 0.0000 0.0000 24330.5519 -37314.4160 309.1958 -61644.9679 -37134.8621 309.0015 164.6068 189.2829 350910.2099 -12.2769 -12.6606 PRESSURE: 46548000 203.058 -507.226 229.87 -507.226 -533.038 274.167 229.87 274.167 -580.859 GPRESSURE: 46548000 87.9008 -434.756 278.727 -373.536 -358.626 298.62 308.995 -1.1333 -575.148 PRESSAVG: 46548000 92.8957 -45.466 33.1566 -45.466 -27.2281 10.5565 33.1566 10.5565 -7.1225 GPRESSAVG: 46548000 93.0716 -46.3535 31.8635 -45.4499 -27.8432 8.99656 34.0353 9.93272 -6.69546 TIMING: 46548000 CPU: 76134.8, 0.00979007/step Wall: 76134.8, 0.00979007/step, 9.38759 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46548000 1860.8427 10513.9195 6936.4209 93.3935 -81145.7132 280.5804 0.0000 0.0000 24419.9624 -37040.5936 310.3321 -61460.5561 -36869.7261 310.1151 -303.6132 -281.9576 349732.7122 19.5150 19.5110 LDB: ============= START OF LOAD BALANCING ============== 76138 LDB: ============== END OF LOAD BALANCING =============== 76138 LDB: =============== DONE WITH MIGRATION ================ 76138 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76138.4 LDB: Largest compute 100 load 0.045604 is 13.8% of average load 0.330451 LDB: Average compute 0.012465 is 3.8% of average load 0.330451 LDB: TIME 76138.4 LOAD: AVG 0.330451 MAX 0.362812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76138.4 LOAD: AVG 0.330451 MAX 0.362812 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76138.4 LOAD: AVG 0.330451 MAX 0.350013 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76138.4 LDB: =============== DONE WITH MIGRATION ================ 76138.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46548500 59.1956 -323.296 106.345 -323.296 -302.237 14.4804 106.345 14.4804 119.527 GPRESSURE: 46548500 2.48113 -341.78 136.955 -286.95 -182.024 -24.3016 76.1739 -149.999 89.8697 PRESSAVG: 46548500 44.8502 -59.7222 -37.7348 -59.7222 -66.4749 -29.6744 -37.7348 -29.6744 -10.8912 GPRESSAVG: 46548500 42.5517 -59.7356 -38.429 -59.3159 -66.5397 -31.2441 -37.0182 -28.9589 -10.8389 TIMING: 46548500 CPU: 76139.7, 0.00973152/step Wall: 76139.7, 0.00973152/step, 9.33009 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46548500 1932.1539 10367.4093 6868.1195 104.7244 -81429.3629 642.8038 0.0000 0.0000 24498.1300 -37016.0220 311.3254 -61514.1520 -36837.5543 310.3750 -41.1714 -29.8911 351464.2170 -10.8386 -11.6090 PRESSURE: 46549000 415.731 -170.466 131.245 -170.466 -157.004 46.2971 131.245 46.2971 351.089 GPRESSURE: 46549000 320.59 54.0532 93.2207 -16.365 -124.555 -53.7862 -182.69 -170.827 403.277 PRESSAVG: 46549000 -14.7589 -36.4828 32.3464 -36.4828 43.5452 -5.39433 32.3464 -5.39433 23.5576 GPRESSAVG: 46549000 -13.0935 -35.073 33.112 -35.163 44.2889 -3.49312 31.2524 -3.64825 24.8707 TIMING: 46549000 CPU: 76144.5, 0.00973344/step Wall: 76144.5, 0.00973344/step, 9.33059 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46549000 1884.7053 10458.7006 6880.5049 88.2707 -81617.2057 664.4340 0.0000 0.0000 24439.6473 -37200.9429 310.5822 -61640.5902 -37015.5695 310.0936 203.2722 199.7706 351574.2990 17.4480 18.6887 PRESSURE: 46549500 384.618 -154.728 148.277 -154.728 356.588 19.9416 148.277 19.9416 215.189 GPRESSURE: 46549500 308.123 -95.8212 143.479 -236.9 501.257 130.721 143.254 -10.6586 180.116 PRESSAVG: 46549500 6.74121 41.1161 5.71712 41.1161 -41.8136 -59.2629 5.71712 -59.2629 -8.7625 GPRESSAVG: 46549500 7.64418 40.9611 5.55761 41.0144 -41.8802 -58.2845 6.4524 -58.4688 -9.33672 TIMING: 46549500 CPU: 76149.4, 0.00965892/step Wall: 76149.4, 0.00965892/step, 9.2578 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46549500 1823.4120 10448.1477 6949.1854 81.1237 -81539.7080 603.6254 0.0000 0.0000 24298.8739 -37335.3399 308.7933 -61634.2138 -37158.0636 308.7650 318.7985 329.8319 349960.0301 -14.6116 -14.5242 LDB: ============= START OF LOAD BALANCING ============== 76153.5 LDB: ============== END OF LOAD BALANCING =============== 76153.5 LDB: =============== DONE WITH MIGRATION ================ 76153.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76153.9 LDB: Largest compute 100 load 0.044907 is 13.6% of average load 0.329550 LDB: Average compute 0.012455 is 3.8% of average load 0.329550 LDB: TIME 76153.9 LOAD: AVG 0.32955 MAX 0.353062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76153.9 LOAD: AVG 0.32955 MAX 0.353062 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76153.9 LOAD: AVG 0.32955 MAX 0.348504 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76153.9 LDB: =============== DONE WITH MIGRATION ================ 76153.9 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 -311.455 125.012 -109.668 125.012 163.266 104.169 -109.668 104.169 6.19648 GPRESSURE: 46550000 -271.258 157.693 -20.6995 251.658 112.581 117.308 -90.1393 4.2741 56.6832 PRESSAVG: 46550000 -16.7499 -0.805948 -47.1151 -0.805948 -1.4089 -50.455 -47.1151 -50.455 -7.11431 GPRESSAVG: 46550000 -17.758 -2.76941 -46.7251 -1.26776 -0.841258 -52.2953 -46.204 -50.3416 -5.3866 TIMING: 46550000 CPU: 76154.2, 0.00973967/step Wall: 76154.2, 0.00973967/step, 9.33385 hours remaining, 3951.738281 MB of memory 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 1891.3810 10405.6292 6854.9649 76.6720 -81479.4993 643.6846 0.0000 0.0000 24518.2093 -37088.9582 311.5806 -61607.1675 -36899.9344 309.5340 -47.3309 -33.9976 350840.7240 -8.4244 -7.9953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46550000 PRESSURE: 46550500 -0.365494 220.512 -249.997 220.512 -428.677 -28.9916 -249.997 -28.9916 -19.4775 GPRESSURE: 46550500 -47.4371 208.853 -298.496 323.965 -345.348 -106.985 -288.018 94.3293 20.0501 PRESSAVG: 46550500 102.163 -6.831 14.1872 -6.831 -103.78 -61.6026 14.1872 -61.6026 -0.68887 GPRESSAVG: 46550500 102.998 -7.80881 13.1306 -5.03767 -101.599 -61.1588 13.058 -64.108 -1.62216 TIMING: 46550500 CPU: 76159.1, 0.00967926/step Wall: 76159.1, 0.00967926/step, 9.27461 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46550500 1834.6600 10386.3361 6906.4735 91.4398 -81047.4978 427.7968 0.0000 0.0000 24301.0377 -37099.7539 308.8207 -61400.7916 -36926.2510 310.1638 -149.5067 -124.2450 351825.4758 -0.7685 -0.0743 PRESSURE: 46551000 235.528 116.141 -68.8099 116.141 -124.939 -125.504 -68.8099 -125.504 -347.203 GPRESSURE: 46551000 129.956 216.45 63.3426 24.091 -2.91022 -80.7958 -35.1265 -36.55 -297.296 PRESSAVG: 46551000 44.161 -37.6799 0.820366 -37.6799 -13.7702 5.99364 0.820366 5.99364 23.9521 GPRESSAVG: 46551000 45.4192 -38.5057 0.651165 -37.4443 -13.456 5.41786 2.19379 6.36174 21.6727 TIMING: 46551000 CPU: 76163.9, 0.00965822/step Wall: 76163.9, 0.00965822/step, 9.25311 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46551000 1892.3762 10461.0262 6915.1307 79.8836 -81298.5207 656.7687 0.0000 0.0000 24515.6139 -36777.7215 311.5476 -61293.3355 -36599.7621 310.8003 -78.8715 -56.7501 351881.6424 18.1143 17.8786 LDB: ============= START OF LOAD BALANCING ============== 76169 LDB: ============== END OF LOAD BALANCING =============== 76169 LDB: =============== DONE WITH MIGRATION ================ 76169 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76169.4 LDB: Largest compute 2503 load 0.046065 is 14.0% of average load 0.329304 LDB: Average compute 0.012451 is 3.8% of average load 0.329304 LDB: TIME 76169.4 LOAD: AVG 0.329304 MAX 0.359502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76169.4 LOAD: AVG 0.329304 MAX 0.359502 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76169.4 LOAD: AVG 0.329304 MAX 0.348363 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76169.4 LDB: =============== DONE WITH MIGRATION ================ 76169.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46551500 -149.592 286.963 -64.0601 286.963 -122.075 20.8426 -64.0601 20.8426 355.192 GPRESSURE: 46551500 -46.4714 127.447 104.39 398.908 44.7572 19.64 -299.835 -18.1766 197.487 PRESSAVG: 46551500 29.3277 -28.7773 1.22848 -28.7773 -70.8219 1.87502 1.22848 1.87502 -7.7479 GPRESSAVG: 46551500 30.4616 -27.8514 0.637916 -28.3853 -69.6375 2.85905 0.550253 2.33915 -7.46351 TIMING: 46551500 CPU: 76168.7, 0.00963961/step Wall: 76168.7, 0.00963961/step, 9.23395 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46551500 1877.4883 10551.7735 6880.0063 94.9474 -81376.8249 679.0677 0.0000 0.0000 24587.1125 -36706.4293 312.4562 -61293.5418 -36522.0266 311.5350 27.8416 65.2577 350519.9375 -16.4140 -15.5465 PRESSURE: 46552000 -85.6437 -121.618 268.758 -121.618 -1080.69 -372.195 268.758 -372.195 -539.874 GPRESSURE: 46552000 -229.947 -158.791 219.288 -175.596 -940.217 -173.929 168.038 -208.65 -480.07 PRESSAVG: 46552000 44.5696 -37.5576 -11.698 -37.5576 -48.3598 28.9796 -11.698 28.9796 -13.7641 GPRESSAVG: 46552000 44.3904 -36.9302 -11.4672 -38.089 -48.8646 29.7959 -13.3638 30.1711 -12.2383 TIMING: 46552000 CPU: 76173.6, 0.00966709/step Wall: 76173.6, 0.00966709/step, 9.25893 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46552000 1923.1531 10419.0944 6884.2546 115.6461 -81016.3474 480.8730 0.0000 0.0000 24363.2698 -36830.0564 309.6116 -61193.3262 -36644.6466 311.5077 -568.7366 -550.0781 352344.3620 -5.8514 -5.5708 PRESSURE: 46552500 -10.0573 310.268 123.145 310.268 -300.239 170.538 123.145 170.538 48.4378 GPRESSURE: 46552500 -3.42701 209.137 79.0354 185.083 -161.095 74.1521 160.774 138.079 32.5646 PRESSAVG: 46552500 45.5369 34.0681 35.5603 34.0681 -45.4832 -8.80232 35.5603 -8.80232 -7.42409 GPRESSAVG: 46552500 45.3707 32.2784 36.2532 34.9772 -43.8279 -8.19675 36.406 -8.36245 -8.41121 TIMING: 46552500 CPU: 76178.4, 0.00965989/step Wall: 76178.4, 0.00965989/step, 9.25069 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46552500 1924.5792 10475.4310 6867.5253 87.3670 -81125.6135 439.4330 0.0000 0.0000 24353.0182 -36978.2597 309.4813 -61331.2779 -36794.2376 310.3983 -87.2861 -43.9859 350073.5464 -2.4568 -2.2895 LDB: ============= START OF LOAD BALANCING ============== 76184.4 LDB: ============== END OF LOAD BALANCING =============== 76184.4 LDB: =============== DONE WITH MIGRATION ================ 76184.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76184.8 LDB: Largest compute 100 load 0.044754 is 13.6% of average load 0.328613 LDB: Average compute 0.012431 is 3.8% of average load 0.328613 LDB: TIME 76184.8 LOAD: AVG 0.328613 MAX 0.351892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76184.8 LOAD: AVG 0.328613 MAX 0.351892 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76184.8 LOAD: AVG 0.328613 MAX 0.348057 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76184.8 LDB: =============== DONE WITH MIGRATION ================ 76184.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46553000 -515.698 -101.09 82.4067 -101.09 505.281 69.5561 82.4067 69.5561 221.396 GPRESSURE: 46553000 -363.172 -74.1754 86.9855 89.423 366.747 85.2691 17.5869 75.5454 247.952 PRESSAVG: 46553000 3.38155 40.8581 -15.4341 40.8581 2.35104 62.1879 -15.4341 62.1879 28.6798 GPRESSAVG: 46553000 3.93566 39.9464 -16.0003 40.833 2.09076 61.5331 -15.136 64.1773 28.1322 TIMING: 46553000 CPU: 76183.2, 0.00967418/step Wall: 76183.2, 0.00967419/step, 9.26303 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46553000 1924.1846 10455.7878 6924.5683 86.6475 -81321.6365 507.1964 0.0000 0.0000 24325.1332 -37098.1187 309.1270 -61423.2519 -36913.0909 309.8233 70.3264 83.8424 350711.8842 11.4708 11.3862 PRESSURE: 46553500 446.429 -376.516 -37.9711 -376.516 -474.572 220.229 -37.9711 220.229 50.059 GPRESSURE: 46553500 284.413 -440.813 -197.899 -269.156 -339.977 200.892 24.1634 125.204 76.077 PRESSAVG: 46553500 12.6406 -1.44618 31.1375 -1.44618 -21.6391 41.3178 31.1375 41.3178 -18.1564 GPRESSAVG: 46553500 11.5517 -1.89627 30.2203 -3.79058 -19.2652 42.6372 33.1488 41.759 -18.9401 TIMING: 46553500 CPU: 76188.1, 0.00965709/step Wall: 76188.1, 0.00965709/step, 9.24532 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46553500 1880.6755 10502.0995 6915.5658 92.2796 -80911.9520 345.3282 0.0000 0.0000 24344.5767 -36831.4266 309.3740 -61176.0033 -36656.9058 310.1794 7.3053 6.8379 350279.2187 -9.0516 -8.8845 PRESSURE: 46554000 239.761 54.4501 -25.1603 54.4501 -66.6902 564.308 -25.1603 564.308 166.727 GPRESSURE: 46554000 172.849 290.555 55.6716 -7.41807 76.07 535.18 18.066 377.352 176.226 PRESSAVG: 46554000 29.3953 -12.8366 29.8818 -12.8366 -31.1674 20.9717 29.8818 20.9717 -8.98328 GPRESSAVG: 46554000 30.5555 -13.5054 31.3018 -11.1947 -31.988 19.2857 29.5562 20.9236 -8.90935 TIMING: 46554000 CPU: 76192.9, 0.00970406/step Wall: 76192.9, 0.00970406/step, 9.28894 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46554000 1876.0461 10479.3990 6886.4307 90.8329 -81362.4220 565.0819 0.0000 0.0000 24345.9390 -37118.6923 309.3914 -61464.6313 -36939.8574 310.4895 113.2659 141.7150 350927.5973 -3.5851 -3.4473 PRESSURE: 46554500 -801.236 -58.9428 -240.742 -58.9428 117.816 -17.8536 -240.742 -17.8536 -587.429 GPRESSURE: 46554500 -649.252 -90.0687 -154.575 -69.671 -34.2073 -62.6458 -398.113 -8.40035 -531.073 PRESSAVG: 46554500 51.6553 1.05686 9.67183 1.05686 3.76723 43.5747 9.67183 43.5747 22.3863 GPRESSAVG: 46554500 52.4626 1.84573 8.99676 0.057103 3.28466 45.9715 8.66944 43.4625 21.5065 TIMING: 46554500 CPU: 76197.8, 0.00968416/step Wall: 76197.8, 0.00968416/step, 9.26855 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46554500 1936.1866 10516.9449 6919.3012 88.3593 -81347.1888 478.5146 0.0000 0.0000 24273.3215 -37134.5607 308.4685 -61407.8822 -36957.0376 309.3873 -423.6165 -404.8439 351202.5347 25.9363 25.7513 LDB: ============= START OF LOAD BALANCING ============== 76199.9 LDB: ============== END OF LOAD BALANCING =============== 76199.9 LDB: =============== DONE WITH MIGRATION ================ 76199.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76200.3 LDB: Largest compute 2503 load 0.044544 is 13.5% of average load 0.330241 LDB: Average compute 0.012438 is 3.8% of average load 0.330241 LDB: TIME 76200.3 LOAD: AVG 0.330241 MAX 0.355148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76200.3 LOAD: AVG 0.330241 MAX 0.355148 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76200.3 LOAD: AVG 0.330241 MAX 0.349749 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76200.4 LDB: =============== DONE WITH MIGRATION ================ 76200.4 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 24.0808 49.1083 216.298 49.1083 527.384 136.82 216.298 136.82 312.957 GPRESSURE: 46555000 220.553 56.351 367.586 -118.247 401.635 69.0269 125.503 8.1945 317.645 PRESSAVG: 46555000 65.6962 6.4882 -9.98827 6.4882 -21.3423 42.2552 -9.98827 42.2552 21.3298 GPRESSAVG: 46555000 64.9612 7.55666 -8.64549 4.86907 -23.081 42.5016 -9.69217 41.6965 22.621 TIMING: 46555000 CPU: 76202.7, 0.00983958/step Wall: 76202.7, 0.00983958/step, 9.41593 hours remaining, 3951.738281 MB of memory 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 1901.1905 10534.6963 6889.1457 91.6072 -81231.9648 533.4633 0.0000 0.0000 24392.5362 -36889.3256 309.9835 -61281.8618 -36707.3031 309.7698 288.1407 313.2777 350337.9184 21.8946 21.5004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46555000 PRESSURE: 46555500 151.672 222.933 36.2861 222.933 -259.997 214.634 36.2861 214.634 523.267 GPRESSURE: 46555500 145.011 177.669 68.6222 233.354 -207.701 97.7349 56.2638 51.4163 522.967 PRESSAVG: 46555500 54.4645 3.07362 44.9339 3.07362 -59.4816 11.2644 44.9339 11.2644 -31.6407 GPRESSAVG: 46555500 54.5401 3.4184 46.2148 2.2383 -58.4841 11.034 43.9231 10.2698 -30.5894 TIMING: 46555500 CPU: 76207.6, 0.00975974/step Wall: 76207.6, 0.00975974/step, 9.33817 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46555500 1909.9931 10493.0791 6867.4158 83.5276 -81403.3405 554.3405 0.0000 0.0000 24392.3442 -37102.6402 309.9811 -61494.9844 -36936.3905 308.9521 138.3140 153.4256 349397.5065 -12.2193 -11.5111 PRESSURE: 46556000 -22.0939 29.7518 190.896 29.7518 160.893 64.5208 190.896 64.5208 -419.136 GPRESSURE: 46556000 -25.5436 123.668 96.2791 184.279 157.935 27.3538 339.725 4.37083 -397.085 PRESSAVG: 46556000 -11.7103 16.922 28.0876 16.922 46.3759 67.1649 28.0876 67.1649 -20.8196 GPRESSAVG: 46556000 -12.141 17.7676 25.7145 19.246 48.2874 66.9192 29.3234 68.1588 -21.2885 TIMING: 46556000 CPU: 76212.4, 0.00973272/step Wall: 76212.4, 0.00973272/step, 9.31097 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46556000 1925.2898 10714.2550 6887.1617 86.0844 -81710.2386 761.9866 0.0000 0.0000 24670.2651 -36665.1960 313.5129 -61335.4611 -36487.9355 311.4115 -93.4459 -88.2311 350781.7091 4.6153 4.9526 LDB: ============= START OF LOAD BALANCING ============== 76215.6 LDB: ============== END OF LOAD BALANCING =============== 76215.6 LDB: =============== DONE WITH MIGRATION ================ 76215.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76216 LDB: Largest compute 98 load 0.045040 is 13.6% of average load 0.330402 LDB: Average compute 0.012444 is 3.8% of average load 0.330402 LDB: TIME 76216 LOAD: AVG 0.330402 MAX 0.365848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76216 LOAD: AVG 0.330402 MAX 0.365848 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76216 LOAD: AVG 0.330402 MAX 0.348529 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76216 LDB: =============== DONE WITH MIGRATION ================ 76216 Info: useSync: 1 useProxySync: 0 PRESSURE: 46556500 410.701 -340.262 -0.69085 -340.262 212.597 -217.165 -0.69085 -217.165 -37.3679 GPRESSURE: 46556500 491.031 -391.984 93.8568 -259.558 137.093 -210.036 264.05 -187.634 -4.5271 PRESSAVG: 46556500 52.3297 60.4867 13.9519 60.4867 -19.8156 28.3502 13.9519 28.3502 -31.9872 GPRESSAVG: 46556500 52.5694 60.9295 16.0929 58.8929 -20.6535 28.2889 14.5427 26.9777 -31.5732 TIMING: 46556500 CPU: 76217.3, 0.00972993/step Wall: 76217.3, 0.00972993/step, 9.30695 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46556500 1923.6034 10559.5793 6896.3421 97.1188 -81538.1832 734.7069 0.0000 0.0000 24379.4265 -36947.4062 309.8169 -61326.8327 -36773.4849 311.7502 195.3102 207.8657 349100.2047 0.1757 0.1142 PRESSURE: 46557000 -512.509 -6.20735 314.893 -6.20735 269.121 -112.451 314.893 -112.451 250.283 GPRESSURE: 46557000 -466.203 -95.7973 146.134 -1.26396 175.279 -23.262 454.934 -46.4338 242.768 PRESSAVG: 46557000 22.571 -0.229212 52.2472 -0.229212 -8.9164 54.8301 52.2472 54.8301 -6.54745 GPRESSAVG: 46557000 22.4633 -0.935368 52.1422 -1.81491 -8.68433 54.7563 51.3513 55.2731 -7.05921 TIMING: 46557000 CPU: 76222.1, 0.0095955/step Wall: 76222.1, 0.0095955/step, 9.17703 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46557000 1861.0077 10419.0273 6906.4492 97.3057 -81350.3614 481.4617 0.0000 0.0000 24429.2053 -37155.9045 310.4495 -61585.1098 -36977.5610 311.0652 2.2985 -16.0522 349641.2050 2.3691 2.2399 PRESSURE: 46557500 409.303 -359.938 -193.506 -359.938 450.18 38.8269 -193.506 38.8269 53.6657 GPRESSURE: 46557500 350.538 -368.836 -220.57 -180.866 607.285 42.4955 -35.6622 107.601 -5.71624 PRESSAVG: 46557500 -12.0675 -0.864549 -36.2994 -0.864549 15.2862 45.5592 -36.2994 45.5592 5.16889 GPRESSAVG: 46557500 -13.036 -1.16372 -38.3051 -0.452144 16.4953 46.8018 -34.9922 47.9304 4.26267 TIMING: 46557500 CPU: 76226.9, 0.00961856/step Wall: 76226.9, 0.00961857/step, 9.19775 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46557500 1880.1206 10627.6433 6919.1624 101.6672 -81561.6886 721.2660 0.0000 0.0000 24480.7193 -36831.1098 311.1042 -61311.8291 -36665.4919 311.1374 304.3830 317.3690 350082.0792 2.7959 2.5740 LDB: ============= START OF LOAD BALANCING ============== 76231 LDB: ============== END OF LOAD BALANCING =============== 76231 LDB: =============== DONE WITH MIGRATION ================ 76231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76231.4 LDB: Largest compute 98 load 0.043986 is 13.3% of average load 0.329804 LDB: Average compute 0.012445 is 3.8% of average load 0.329804 LDB: TIME 76231.4 LOAD: AVG 0.329804 MAX 0.352314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76231.4 LOAD: AVG 0.329804 MAX 0.352314 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76231.4 LOAD: AVG 0.329804 MAX 0.348846 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76231.4 LDB: =============== DONE WITH MIGRATION ================ 76231.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46558000 58.5259 335.046 -480.178 335.046 316.381 31.1077 -480.178 31.1077 -227.294 GPRESSURE: 46558000 151.151 316.701 -466.485 211.635 326.697 4.21062 -275.491 -4.95933 -259.827 PRESSAVG: 46558000 -75.081 17.5222 -22.5951 17.5222 26.5178 -17.7062 -22.5951 -17.7062 -9.20101 GPRESSAVG: 46558000 -75 17.9195 -23.5439 18.7016 27.2382 -15.0562 -23.0694 -20.2869 -8.17169 TIMING: 46558000 CPU: 76231.7, 0.0096693/step Wall: 76231.7, 0.0096693/step, 9.24492 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46558000 1947.6094 10470.3701 6955.5793 87.9750 -81338.7204 665.8932 0.0000 0.0000 24579.9440 -36631.3494 312.3651 -61211.2934 -36454.8359 312.4201 49.2042 72.6737 349939.8010 -19.2547 -18.6445 PRESSURE: 46558500 343.795 -33.3684 3.74416 -33.3684 302.744 -493.72 3.74416 -493.72 466.719 GPRESSURE: 46558500 344.107 -42.3302 -186.171 5.55789 440.102 -428.244 -123.876 -388.777 380.32 PRESSAVG: 46558500 -42.0001 -11.6282 -40.7949 -11.6282 -30.5879 11.5071 -40.7949 11.5071 7.76646 GPRESSAVG: 46558500 -42.3925 -11.3454 -40.1634 -9.62783 -31.0241 9.86529 -40.4335 13.3575 6.50105 TIMING: 46558500 CPU: 76236.6, 0.00973213/step Wall: 76236.6, 0.00973213/step, 9.30364 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46558500 1935.7993 10418.5768 6929.2697 80.1459 -81393.1705 704.2943 0.0000 0.0000 24584.2230 -36740.8614 312.4195 -61325.0844 -36570.7695 311.7661 371.0862 388.1764 350908.1133 -21.6072 -22.3052 PRESSURE: 46559000 -139.424 -167.551 160.589 -167.551 -646.664 41.7362 160.589 41.7362 -402.165 GPRESSURE: 46559000 -302.502 -74.2285 228.802 -266.22 -612.998 -69.7636 32.5962 56.4003 -261.493 PRESSAVG: 46559000 -2.30404 -142.036 -0.602899 -142.036 1.29907 15.6929 -0.602899 15.6929 5.23095 GPRESSAVG: 46559000 -0.730287 -141.335 0.0515157 -144.909 0.914826 13.4864 -2.82698 15.6429 4.23306 TIMING: 46559000 CPU: 76241.5, 0.00971238/step Wall: 76241.5, 0.00971238/step, 9.28341 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46559000 1946.4125 10448.8306 6898.6733 81.1492 -81143.8793 458.2108 0.0000 0.0000 24452.5104 -36858.0925 310.7457 -61310.6029 -36685.1611 311.3572 -396.0844 -392.3312 350636.1940 1.4087 1.4725 LDB: ============= START OF LOAD BALANCING ============== 76246.6 LDB: ============== END OF LOAD BALANCING =============== 76246.6 LDB: =============== DONE WITH MIGRATION ================ 76246.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76246.9 LDB: Largest compute 2503 load 0.044204 is 13.4% of average load 0.329354 LDB: Average compute 0.012406 is 3.8% of average load 0.329354 LDB: TIME 76246.9 LOAD: AVG 0.329354 MAX 0.352159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76246.9 LOAD: AVG 0.329354 MAX 0.352159 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76246.9 LOAD: AVG 0.329354 MAX 0.347816 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76247 LDB: =============== DONE WITH MIGRATION ================ 76247 Info: useSync: 1 useProxySync: 0 PRESSURE: 46559500 -59.3263 -149.055 -270.167 -149.055 427.972 -37.2975 -270.167 -37.2975 -123.405 GPRESSURE: 46559500 49.7847 -140.75 -293.719 -114.743 403.999 -191.791 -114.203 -53.8101 -163.983 PRESSAVG: 46559500 3.53129 -22.0615 -3.93982 -22.0615 48.4622 -31.6259 -3.93982 -31.6259 26.3908 GPRESSAVG: 46559500 3.99226 -20.9645 -4.11167 -23.2563 47.9601 -30.5061 -2.57048 -31.1486 26.2658 TIMING: 46559500 CPU: 76246.3, 0.0097137/step Wall: 76246.3, 0.0097137/step, 9.28333 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46559500 1919.5640 10446.3380 6905.9752 75.8170 -81654.9913 864.8850 0.0000 0.0000 24613.3442 -36829.0679 312.7896 -61442.4121 -36653.5014 310.6248 81.7467 96.6004 350995.6287 26.1281 26.0727 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 -128.288 -388.612 247.712 -388.612 -16.2512 -2.70233 247.712 -2.70233 -130.636 GPRESSURE: 46560000 -107.285 -223.109 158.204 -382.095 -68.8503 -118.512 338.057 -113.059 -55.2075 PRESSAVG: 46560000 -2.17219 12.5752 7.9242 12.5752 -26.7336 17.2677 7.9242 17.2677 29.0938 GPRESSAVG: 46560000 -1.68388 14.2422 7.75302 14.5203 -26.0454 18.2435 9.76697 18.0079 30.4807 TIMING: 46560000 CPU: 76251.2, 0.0096962/step Wall: 76251.2, 0.0096962/step, 9.26526 hours remaining, 3951.738281 MB of memory 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 1894.7187 10395.5725 6927.9962 100.2392 -81383.7960 701.5601 0.0000 0.0000 24485.0499 -36878.6594 311.1592 -61363.7093 -36694.9578 310.4394 -91.7249 -77.1143 352364.0256 0.0627 0.9171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46560000 PRESSURE: 46560500 7.37808 120.708 -372.77 120.708 -126.88 -598.766 -372.77 -598.766 426.234 GPRESSURE: 46560500 150.146 233.981 -283.768 136.53 -132.696 -432.079 -312.647 -504.429 373.352 PRESSAVG: 46560500 -51.0077 -30.1881 -42.7976 -30.1881 25.5028 55.5912 -42.7976 55.5912 -22.3158 GPRESSAVG: 46560500 -48.5459 -30.2709 -41.2425 -30.0065 25.1406 55.6601 -43.8194 57.0109 -23.6737 TIMING: 46560500 CPU: 76256, 0.00972449/step Wall: 76256, 0.00972449/step, 9.29094 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46560500 1931.9014 10400.7677 6939.2921 92.3012 -81509.1797 738.1194 0.0000 0.0000 24525.8722 -36880.9257 311.6780 -61406.7979 -36705.2464 310.6963 102.2440 130.2676 351329.7504 -15.9402 -15.6930 LDB: ============= START OF LOAD BALANCING ============== 76262.1 LDB: ============== END OF LOAD BALANCING =============== 76262.1 LDB: =============== DONE WITH MIGRATION ================ 76262.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76262.5 LDB: Largest compute 2503 load 0.042570 is 12.9% of average load 0.330125 LDB: Average compute 0.012478 is 3.8% of average load 0.330125 LDB: TIME 76262.5 LOAD: AVG 0.330125 MAX 0.360196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76262.5 LOAD: AVG 0.330125 MAX 0.360196 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76262.5 LOAD: AVG 0.330125 MAX 0.348966 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76262.5 LDB: =============== DONE WITH MIGRATION ================ 76262.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46561000 -107.718 256.514 -306.713 256.514 48.1084 -33.7884 -306.713 -33.7884 -169.032 GPRESSURE: 46561000 81.0217 360.012 -326.684 151.254 30.4174 -74.9266 -149.405 25.7812 -319.033 PRESSAVG: 46561000 -10.7496 -2.00157 14.5881 -2.00157 34.5924 23.5217 14.5881 23.5217 -18.202 GPRESSAVG: 46561000 -10.9985 -2.68485 15.7443 -3.56735 33.1541 23.0011 15.462 24.9608 -17.9579 TIMING: 46561000 CPU: 76260.9, 0.00972499/step Wall: 76260.9, 0.00972499/step, 9.29006 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46561000 1851.6281 10473.1339 6944.0716 79.9501 -81218.0133 560.6609 0.0000 0.0000 24273.5587 -37035.0100 308.4715 -61308.5687 -36856.8965 310.3426 -76.2138 -69.1978 350190.9381 1.8803 1.3992 PRESSURE: 46561500 68.1778 -167.078 -114.369 -167.078 -696.394 -396.737 -114.369 -396.737 -80.5635 GPRESSURE: 46561500 66.1983 -90.9126 -101.31 -244.059 -625.386 -382.795 -54.7621 -435.897 -35.6377 PRESSAVG: 46561500 24.6782 11.1575 -18.2831 11.1575 -1.70761 -55.0662 -18.2831 -55.0662 24.0604 GPRESSAVG: 46561500 22.6731 11.854 -18.4786 12.0838 -2.20195 -55.386 -19.8753 -55.4961 24.6894 TIMING: 46561500 CPU: 76265.7, 0.00966253/step Wall: 76265.7, 0.00966253/step, 9.22906 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46561500 1914.0480 10500.5589 6921.9806 92.8989 -81331.1707 576.0647 0.0000 0.0000 24276.3749 -37049.2445 308.5073 -61325.6195 -36869.6259 309.3450 -236.2600 -198.2753 350313.2641 15.6770 15.0535 PRESSURE: 46562000 51.5888 -199.649 -123.767 -199.649 -64.6976 514.695 -123.767 514.695 981.535 GPRESSURE: 46562000 72.4696 -110.037 -72.9077 -128.044 -24.9462 481.182 -63.0363 395.73 970.857 PRESSAVG: 46562000 -11.4593 24.6233 31.0058 24.6233 -4.25174 -55.2273 31.0058 -55.2273 -9.021 GPRESSAVG: 46562000 -11.7514 24.5336 32.0223 24.1643 -5.60452 -55.1489 32.3182 -56.6166 -9.0447 TIMING: 46562000 CPU: 76270.6, 0.00970187/step Wall: 76270.6, 0.00970187/step, 9.26529 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46562000 1901.2076 10442.3479 6895.1535 74.8090 -81617.9484 803.1895 0.0000 0.0000 24314.9447 -37186.2962 308.9975 -61501.2409 -37011.0740 308.5587 322.8086 339.4601 350416.7002 -8.2440 -8.8002 PRESSURE: 46562500 -115.587 -323.48 25.4293 -323.48 -280.065 386.903 25.4293 386.903 370.858 GPRESSURE: 46562500 -33.6751 -222.106 4.33281 -269.476 -136.966 430.631 -91.0788 365.445 233.973 PRESSAVG: 46562500 -66.756 3.77032 24.7901 3.77032 86.8078 22.9466 24.7901 22.9466 7.01002 GPRESSAVG: 46562500 -66.5337 5.03686 23.0925 1.31532 86.746 23.2366 23.9507 23.2558 6.77514 TIMING: 46562500 CPU: 76275.4, 0.00973729/step Wall: 76275.4, 0.00973729/step, 9.29776 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46562500 1875.3493 10395.1457 6933.8311 94.5583 -81382.7499 515.2712 0.0000 0.0000 24392.4537 -37176.1406 309.9825 -61568.5943 -36992.4545 309.1795 -8.2646 21.1106 348125.6243 9.0206 8.9958 LDB: ============= START OF LOAD BALANCING ============== 76277.6 LDB: ============== END OF LOAD BALANCING =============== 76277.6 LDB: =============== DONE WITH MIGRATION ================ 76277.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76278 LDB: Largest compute 107 load 0.042862 is 12.9% of average load 0.331168 LDB: Average compute 0.012536 is 3.8% of average load 0.331168 LDB: TIME 76278 LOAD: AVG 0.331168 MAX 0.367508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76278 LOAD: AVG 0.331168 MAX 0.367508 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76278 LOAD: AVG 0.331168 MAX 0.350591 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76278 LDB: =============== DONE WITH MIGRATION ================ 76278 Info: useSync: 1 useProxySync: 0 PRESSURE: 46563000 232.129 -58.5021 231.349 -58.5021 -360.565 -57.181 231.349 -57.181 76.7088 GPRESSURE: 46563000 287.995 -96.4483 385.114 -32.7085 -225.809 -44.1236 411.675 -172.975 -51.8167 PRESSAVG: 46563000 19.1807 -5.69691 -9.86056 -5.69691 -28.7756 -20.6498 -9.86056 -20.6498 39.5355 GPRESSAVG: 46563000 18.676 -5.65462 -9.48259 -5.02361 -28.7848 -20.6255 -9.01554 -20.9494 40.709 TIMING: 46563000 CPU: 76280.3, 0.00973202/step Wall: 76280.3, 0.00973202/step, 9.29138 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46563000 1902.8278 10478.6645 6885.6755 77.3516 -81428.4231 657.6587 0.0000 0.0000 24244.1678 -37182.0772 308.0980 -61426.2450 -37013.4198 309.5551 -17.2423 3.4566 351327.5932 9.9802 10.2001 PRESSURE: 46563500 -396.737 -18.257 319.89 -18.257 -515.566 -194.023 319.89 -194.023 149.795 GPRESSURE: 46563500 -342.66 -245.437 58.5578 128.142 -439.267 -127.056 346.786 -194.002 80.11 PRESSAVG: 46563500 57.1105 4.41354 4.96167 4.41354 -61.1684 -0.891847 4.96167 -0.891847 12.6502 GPRESSAVG: 46563500 58.189 6.2412 4.81447 2.94968 -61.8682 -0.223225 3.39256 -2.1938 10.7327 TIMING: 46563500 CPU: 76285.1, 0.00968031/step Wall: 76285.1, 0.00968031/step, 9.24067 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46563500 1913.5141 10426.0860 6881.3089 81.9022 -81276.4133 385.9354 0.0000 0.0000 24610.1088 -36977.5580 312.7485 -61587.6668 -36807.7396 310.3079 -254.1694 -233.9390 349645.3995 2.8641 2.3512 PRESSURE: 46564000 174.292 -173.855 132.784 -173.855 -108.101 247.815 132.784 247.815 70.4635 GPRESSURE: 46564000 286.195 -94.4238 102.609 -150.488 -127.986 66.8926 32.7436 69.6796 46.3428 PRESSAVG: 46564000 -0.0640898 -30.1483 -23.4668 -30.1483 -26.1948 56.3721 -23.4668 56.3721 6.82601 GPRESSAVG: 46564000 -0.288575 -30.8327 -22.8074 -29.4399 -26.5796 54.7191 -23.2897 57.1451 7.38055 TIMING: 46564000 CPU: 76290, 0.00968853/step Wall: 76290, 0.00968853/step, 9.24717 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46564000 1917.8371 10480.4033 6889.4838 78.4787 -81489.0157 665.0302 0.0000 0.0000 24475.6352 -36982.1474 311.0396 -61457.7826 -36812.0459 311.4250 45.5516 68.1837 349309.9161 -6.4776 -6.4959 LDB: ============= START OF LOAD BALANCING ============== 76293.1 LDB: ============== END OF LOAD BALANCING =============== 76293.1 LDB: =============== DONE WITH MIGRATION ================ 76293.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76293.5 LDB: Largest compute 95 load 0.046058 is 13.9% of average load 0.330530 LDB: Average compute 0.012468 is 3.8% of average load 0.330530 LDB: TIME 76293.5 LOAD: AVG 0.33053 MAX 0.354673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76293.5 LOAD: AVG 0.33053 MAX 0.354673 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76293.5 LOAD: AVG 0.33053 MAX 0.348835 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76293.5 LDB: =============== DONE WITH MIGRATION ================ 76293.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46564500 73.9595 115.728 -444.405 115.728 -433.33 33.0802 -444.405 33.0802 -43.3023 GPRESSURE: 46564500 72.2113 27.7203 -316.643 111.714 -364.55 24.5095 -588.962 -102.388 -29.9943 PRESSAVG: 46564500 2.76454 12.0291 -92.8334 12.0291 17.4436 30.7887 -92.8334 30.7887 1.94032 GPRESSAVG: 46564500 1.94455 12.0528 -92.8054 11.9857 18.1426 31.8946 -93.6877 32.0069 2.13806 TIMING: 46564500 CPU: 76294.8, 0.00970367/step Wall: 76294.8, 0.00970367/step, 9.26027 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46564500 1932.7561 10524.7049 6947.4110 100.6788 -81141.7742 294.5885 0.0000 0.0000 24332.9365 -37008.6983 309.2261 -61341.6349 -36837.3208 310.6169 -134.2242 -107.4444 351307.3025 7.3828 7.4084 PRESSURE: 46565000 -265.925 -107.743 -178.207 -107.743 -282.454 -157.69 -178.207 -157.69 -85.0253 GPRESSURE: 46565000 -163.031 52.6786 -166.824 15.5884 -338.577 -103.4 96.181 -71.8382 -70.8526 PRESSAVG: 46565000 -46.6169 -5.58005 -51.4955 -5.58005 4.59892 77.4446 -51.4955 77.4446 -12.944 GPRESSAVG: 46565000 -46.6685 -7.00621 -49.1167 -5.76891 4.37186 78.2899 -51.5768 76.8096 -12.3408 TIMING: 46565000 CPU: 76299.7, 0.00969188/step Wall: 76299.7, 0.00969188/step, 9.24767 hours remaining, 3951.738281 MB of memory 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 1945.8485 10532.0389 6915.0926 88.6872 -81524.9160 598.2429 0.0000 0.0000 24397.8110 -37047.1950 310.0506 -61445.0060 -36866.2505 309.9662 -211.1348 -190.8201 350323.1744 -18.3206 -18.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46565000 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: 46565500 -89.1949 -173.766 151.935 -173.766 -485.971 -109.879 151.935 -109.879 -298.046 GPRESSURE: 46565500 -91.9628 -103.673 241.38 -95.9244 -521.945 -49.271 363.377 -44.8761 -241.539 PRESSAVG: 46565500 36.2347 -27.12 -59.5664 -27.12 36.3031 -42.3689 -59.5664 -42.3689 -8.85134 GPRESSAVG: 46565500 36.8308 -26.9902 -60.3275 -27.8193 37.116 -44.8934 -60.7146 -42.2687 -7.88481 TIMING: 46565500 CPU: 76304.6, 0.00976462/step Wall: 76304.6, 0.00976462/step, 9.31571 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46565500 1909.9791 10575.2219 6940.6459 80.8470 -81110.0002 501.3319 0.0000 0.0000 24391.2263 -36710.7481 309.9669 -61101.9744 -36537.7437 311.2687 -291.0709 -285.1491 351640.2587 21.2288 22.0207 LDB: ============= START OF LOAD BALANCING ============== 76308.7 LDB: ============== END OF LOAD BALANCING =============== 76308.7 LDB: =============== DONE WITH MIGRATION ================ 76308.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76309.1 LDB: Largest compute 98 load 0.044603 is 13.5% of average load 0.329596 LDB: Average compute 0.012441 is 3.8% of average load 0.329596 LDB: TIME 76309.1 LOAD: AVG 0.329596 MAX 0.357494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76309.1 LOAD: AVG 0.329596 MAX 0.357494 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76309.1 LOAD: AVG 0.329596 MAX 0.348573 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76309.1 LDB: =============== DONE WITH MIGRATION ================ 76309.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46566000 -433.635 43.7244 -152.63 43.7244 -675.209 39.701 -152.63 39.701 37.4557 GPRESSURE: 46566000 -437.03 -17.6927 -70.3051 196.764 -483.909 113.215 -214.479 155.564 -62.4809 PRESSAVG: 46566000 -55.4739 -2.65822 29.0346 -2.65822 56.7473 18.4832 29.0346 18.4832 1.45165 GPRESSAVG: 46566000 -57.0069 -0.972909 28.0895 -2.42381 57.9413 19.2003 28.5043 20.7527 3.22458 TIMING: 46566000 CPU: 76309.5, 0.00978483/step Wall: 76309.5, 0.00978483/step, 9.33364 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46566000 1882.9173 10471.5017 6888.8791 87.3549 -81203.2873 585.6942 0.0000 0.0000 24370.7820 -36916.1580 309.7071 -61286.9400 -36733.8913 311.7709 -357.1295 -327.8065 352314.2303 0.9083 1.3863 PRESSURE: 46566500 -455.709 -203.089 -220.328 -203.089 -126.369 211.641 -220.328 211.641 189.92 GPRESSURE: 46566500 -475.438 -216.36 -246.913 -132.367 -14.6528 171.821 -62.5023 135.768 133.654 PRESSAVG: 46566500 23.1597 -32.2491 -94.0992 -32.2491 31.4668 47.7099 -94.0992 47.7099 1.98639 GPRESSAVG: 46566500 23.078 -31.7548 -94.0762 -34.0636 30.787 47.7355 -90.9105 46.5707 2.76574 TIMING: 46566500 CPU: 76314.3, 0.00974272/step Wall: 76314.3, 0.00974272/step, 9.29212 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46566500 1910.2483 10565.3523 6872.2011 89.4542 -81196.8419 473.5755 0.0000 0.0000 24355.7518 -36930.2586 309.5161 -61286.0104 -36743.1260 309.8970 -130.7191 -118.8124 351099.0790 18.8710 18.8769 PRESSURE: 46567000 -202.282 -165.209 -184.569 -165.209 -313.093 -75.7641 -184.569 -75.7641 -744.785 GPRESSURE: 46567000 -123.7 -115.707 -229.785 -82.0527 -346.653 67.6408 -119.044 -166.849 -716.145 PRESSAVG: 46567000 -10.6823 -15.1544 -17.3688 -15.1544 5.11802 52.3389 -17.3688 52.3389 21.133 GPRESSAVG: 46567000 -10.2572 -17.0343 -17.9022 -15.2516 5.67474 53.0437 -16.7269 53.8861 20.3629 TIMING: 46567000 CPU: 76319.2, 0.00969679/step Wall: 76319.2, 0.00969679/step, 9.24696 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46567000 1905.4201 10457.9388 6886.8710 83.4801 -81245.8896 424.6258 0.0000 0.0000 24376.1340 -37111.4198 309.7751 -61487.5538 -36934.0862 308.9723 -420.0534 -395.4995 350829.3204 5.1896 5.2602 LDB: ============= START OF LOAD BALANCING ============== 76324.3 LDB: ============== END OF LOAD BALANCING =============== 76324.3 LDB: =============== DONE WITH MIGRATION ================ 76324.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76324.7 LDB: Largest compute 98 load 0.043921 is 13.3% of average load 0.330337 LDB: Average compute 0.012464 is 3.8% of average load 0.330337 LDB: TIME 76324.7 LOAD: AVG 0.330337 MAX 0.359408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76324.7 LOAD: AVG 0.330337 MAX 0.359408 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76324.7 LOAD: AVG 0.330337 MAX 0.349945 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76324.7 LDB: =============== DONE WITH MIGRATION ================ 76324.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46567500 -556.336 -136.103 -101.478 -136.103 -193.449 224.772 -101.478 224.772 322.55 GPRESSURE: 46567500 -621.713 -29.4474 -71.7288 -127.076 -191.866 249.269 55.2014 166.815 474.477 PRESSAVG: 46567500 -57.6091 -35.7829 1.89845 -35.7829 36.7584 39.9398 1.89845 39.9398 -17.1526 GPRESSAVG: 46567500 -59.5806 -35.8708 4.33679 -33.785 36.0874 40.2755 1.07979 40.1983 -16.5216 TIMING: 46567500 CPU: 76324.1, 0.00979949/step Wall: 76324.1, 0.00979949/step, 9.34354 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46567500 1972.8888 10434.3735 6907.6605 91.8964 -81595.3730 611.7545 0.0000 0.0000 24529.7724 -37047.0270 311.7275 -61576.7993 -36859.1713 309.8903 -142.4117 -113.0339 349484.4973 -12.6678 -13.3383 PRESSURE: 46568000 -142.103 -0.518967 341.255 -0.518967 -75.2393 -348.543 341.255 -348.543 -149.955 GPRESSURE: 46568000 -204.391 0.351757 259.058 0.381416 52.0351 -199.616 218.92 -142.296 -134.739 PRESSAVG: 46568000 -9.94401 -43.98 -21.0486 -43.98 14.4136 -39.4303 -21.0486 -39.4303 27.7799 GPRESSAVG: 46568000 -8.09481 -43.1083 -21.9552 -44.9576 14.6039 -40.0269 -21.2164 -40.8342 27.3586 TIMING: 46568000 CPU: 76328.9, 0.00972851/step Wall: 76328.9, 0.00972851/step, 9.27451 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46568000 1909.6155 10482.4067 6876.9960 88.9319 -81463.3346 601.5056 0.0000 0.0000 24365.6177 -37138.2613 309.6414 -61503.8790 -36953.5914 309.9953 -122.4325 -95.6983 350279.7223 10.7498 11.2892 PRESSURE: 46568500 -265.285 -204.369 -194.371 -204.369 148.924 65.5819 -194.371 65.5819 66.3796 GPRESSURE: 46568500 -312.267 -246.475 -203.797 -283.111 223.155 148.586 -198.729 39.609 73.2086 PRESSAVG: 46568500 -32.3616 -75.4646 -34.3862 -75.4646 27.7496 64.8709 -34.3862 64.8709 -7.53019 GPRESSAVG: 46568500 -33.0718 -74.5447 -35.2715 -77.0371 28.5763 62.6139 -36.6544 64.9382 -7.01234 TIMING: 46568500 CPU: 76333.8, 0.00979472/step Wall: 76333.8, 0.00979472/step, 9.33627 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46568500 1927.1253 10597.9130 6900.8229 80.2797 -81359.4416 621.5969 0.0000 0.0000 24385.5652 -36846.1386 309.8949 -61231.7037 -36660.5494 309.8179 -16.6605 -5.3009 350195.6610 -4.0474 -3.8359 LDB: ============= START OF LOAD BALANCING ============== 76339.9 LDB: ============== END OF LOAD BALANCING =============== 76339.9 LDB: =============== DONE WITH MIGRATION ================ 76339.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76340.3 LDB: Largest compute 98 load 0.043896 is 13.3% of average load 0.330856 LDB: Average compute 0.012450 is 3.8% of average load 0.330856 LDB: TIME 76340.3 LOAD: AVG 0.330856 MAX 0.364558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76340.3 LOAD: AVG 0.330856 MAX 0.364558 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76340.3 LOAD: AVG 0.330856 MAX 0.34987 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76340.3 LDB: =============== DONE WITH MIGRATION ================ 76340.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46569000 -498.857 -13.4511 -165.61 -13.4511 -744.599 -76.8783 -165.61 -76.8783 -349.033 GPRESSURE: 46569000 -386.549 156.594 -173.667 52.2416 -758.569 58.8675 -111.406 -23.2322 -391.313 PRESSAVG: 46569000 -55.6018 -54.36 -26.8815 -54.36 62.9844 49.5993 -26.8815 49.5993 -10.7215 GPRESSAVG: 46569000 -54.8017 -54.1959 -26.5425 -54.1314 62.5548 51.7139 -27.5346 49.3914 -9.76258 TIMING: 46569000 CPU: 76338.7, 0.00975077/step Wall: 76338.7, 0.00975077/step, 9.29303 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46569000 1885.8614 10472.1377 6890.8889 88.7917 -81177.6942 485.2362 0.0000 0.0000 24548.7619 -36806.0163 311.9689 -61354.7782 -36626.2592 311.6571 -530.8295 -512.1434 350855.1440 -1.1130 -0.6698 PRESSURE: 46569500 -31.193 259.837 411.694 259.837 68.0585 102.416 411.694 102.416 43.3718 GPRESSURE: 46569500 164.828 90.4639 478.291 267.669 7.06354 78.0686 286.565 -167.925 -13.54 PRESSAVG: 46569500 -24.4262 -6.5139 -65.6204 -6.5139 -29.1765 -28.4097 -65.6204 -28.4097 5.25551 GPRESSAVG: 46569500 -24.1731 -9.36959 -65.6058 -7.26926 -28.0524 -29.141 -65.6075 -27.0686 3.15613 TIMING: 46569500 CPU: 76343.5, 0.0096572/step Wall: 76343.5, 0.0096572/step, 9.20251 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46569500 1897.7683 10453.5526 6961.4673 78.4381 -81278.5105 593.4818 0.0000 0.0000 24641.1565 -36652.6459 313.1430 -61293.8024 -36468.8438 311.9226 26.7458 52.7840 350802.4318 -16.1157 -16.3565 PRESSURE: 46570000 -204.165 -340.393 30.0524 -340.393 -80.1911 224.898 30.0524 224.898 123.471 GPRESSURE: 46570000 -37.0814 -532.218 -107.581 -224.818 -210.606 -11.6142 140.905 262.745 225.555 PRESSAVG: 46570000 17.0246 -28.0174 17.1133 -28.0174 1.05449 86.508 17.1133 86.508 -18.8828 GPRESSAVG: 46570000 17.8265 -29.2745 16.8192 -26.7394 -0.118157 88.943 18.0284 87.1495 -18.0198 TIMING: 46570000 CPU: 76348.4, 0.00968952/step Wall: 76348.4, 0.00968952/step, 9.23196 hours remaining, 3951.738281 MB of memory 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 1915.1338 10339.6616 6907.0095 94.9974 -81398.5937 571.3680 0.0000 0.0000 24329.7238 -37240.6997 309.1853 -61570.4235 -37064.8173 311.0735 -53.6286 -7.3776 349919.2353 -0.2679 -0.1038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46570000 WRITING COORDINATES TO DCD FILE AT STEP 46570000 WRITING COORDINATES TO RESTART FILE AT STEP 46570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46570500 -315.143 -329.352 -345.291 -329.352 -128.972 -84.2299 -345.291 -84.2299 392.77 GPRESSURE: 46570500 -149.927 -254.222 -250.643 -360.368 -85.1757 -154.877 -31.2441 31.0231 271.911 PRESSAVG: 46570500 -2.4786 -78.7033 -50.3105 -78.7033 -30.7538 16.2814 -50.3105 16.2814 24.7754 GPRESSAVG: 46570500 -2.06061 -75.7924 -49.8447 -76.5216 -31.2769 14.7149 -50.5138 16.4245 25.3539 TIMING: 46570500 CPU: 76353.2, 0.00969382/step Wall: 76353.2, 0.00969382/step, 9.23471 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46570500 1856.8060 10394.7588 6906.8700 89.4539 -81508.3232 713.2216 0.0000 0.0000 24368.7277 -37178.4852 309.6810 -61547.2130 -37003.5004 309.6378 -17.1150 12.2697 350925.9152 -2.8190 -2.6612 LDB: ============= START OF LOAD BALANCING ============== 76355.4 LDB: ============== END OF LOAD BALANCING =============== 76355.4 LDB: =============== DONE WITH MIGRATION ================ 76355.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76355.8 LDB: Largest compute 140 load 0.044990 is 13.6% of average load 0.329989 LDB: Average compute 0.012435 is 3.8% of average load 0.329989 LDB: TIME 76355.8 LOAD: AVG 0.329989 MAX 0.350558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76355.8 LOAD: AVG 0.329989 MAX 0.350558 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76355.8 LOAD: AVG 0.329989 MAX 0.349428 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76355.8 LDB: =============== DONE WITH MIGRATION ================ 76355.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46571000 -228.007 -42.7272 42.286 -42.7272 -569.116 134.962 42.286 134.962 317.488 GPRESSURE: 46571000 -242.576 146.435 -49.9068 -225.659 -476.75 242.236 -37.288 -128.203 259.519 PRESSAVG: 46571000 -44.7525 -44.313 -19.8572 -44.313 56.1684 -43.4812 -19.8572 -43.4812 4.40979 GPRESSAVG: 46571000 -46.2349 -42.6433 -19.4001 -46.1842 56.9372 -43.351 -20.7753 -43.1162 6.1246 TIMING: 46571000 CPU: 76358.1, 0.00967534/step Wall: 76358.1, 0.00967534/step, 9.21576 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46571000 1884.1151 10420.8988 6982.7442 99.5524 -81167.7042 528.1194 0.0000 0.0000 24456.3209 -36795.9535 310.7941 -61252.2744 -36614.2106 310.8560 -159.8781 -153.2692 350836.6508 5.2752 5.6090 PRESSURE: 46571500 -626.182 103.225 95.6907 103.225 180.742 -51.1069 95.6907 -51.1069 -685.432 GPRESSURE: 46571500 -540.213 54.4696 32.0265 166.067 47.6024 80.6903 19.7179 -11.6021 -529.187 PRESSAVG: 46571500 -8.61046 -23.5538 47.178 -23.5538 22.0655 14.0909 47.178 14.0909 -15.4279 GPRESSAVG: 46571500 -7.52409 -25.0292 49.3734 -23.5948 22.0402 13.3618 46.6525 14.5104 -15.1782 TIMING: 46571500 CPU: 76362.9, 0.00960142/step Wall: 76362.9, 0.00960142/step, 9.14402 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46571500 1862.0671 10539.2044 6943.5304 103.8566 -81353.3309 548.0310 0.0000 0.0000 24566.4859 -36790.1555 312.1941 -61356.6415 -36611.7355 310.7856 -376.9574 -340.5994 350992.3254 -0.6576 -0.2207 PRESSURE: 46572000 -395.837 -22.6076 317.409 -22.6076 79.7232 -270.977 317.409 -270.977 182.124 GPRESSURE: 46572000 -280.11 75.047 359.158 -174.251 155.26 -237.853 401.877 -181.836 59.5231 PRESSAVG: 46572000 -52.7079 -11.3773 27.1932 -11.3773 66.0492 -9.6877 27.1932 -9.6877 2.08533 GPRESSAVG: 46572000 -52.6926 -12.1986 26.514 -10.0175 65.8475 -10.0974 27.2553 -8.92179 1.16381 TIMING: 46572000 CPU: 76367.7, 0.00967733/step Wall: 76367.7, 0.00967733/step, 9.21497 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46572000 1933.6438 10484.5801 6863.6512 95.2341 -81662.6064 711.8485 0.0000 0.0000 24503.2614 -37070.3872 311.3906 -61573.6487 -36891.4239 311.1917 -44.6632 -21.7757 351698.7189 5.1422 4.7729 LDB: ============= START OF LOAD BALANCING ============== 76370.9 LDB: ============== END OF LOAD BALANCING =============== 76370.9 LDB: =============== DONE WITH MIGRATION ================ 76370.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76371.2 LDB: Largest compute 2615 load 0.044574 is 13.4% of average load 0.331530 LDB: Average compute 0.012467 is 3.8% of average load 0.331530 LDB: TIME 76371.3 LOAD: AVG 0.33153 MAX 0.354465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76371.3 LOAD: AVG 0.33153 MAX 0.354465 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76371.3 LOAD: AVG 0.33153 MAX 0.351146 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76371.3 LDB: =============== DONE WITH MIGRATION ================ 76371.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46572500 -106.867 152.272 136.315 152.272 825.462 136.541 136.315 136.541 78.8666 GPRESSURE: 46572500 -21.8838 -28.738 83.3459 141.915 683.12 197.779 143.801 63.0294 197.821 PRESSAVG: 46572500 -43.7294 8.90241 -67.8331 8.90241 4.6577 -89.0519 -67.8331 -89.0519 20.6662 GPRESSAVG: 46572500 -45.2414 9.02634 -68.607 9.03508 2.57424 -89.6166 -69.8842 -86.2373 22.2141 TIMING: 46572500 CPU: 76372.5, 0.00967447/step Wall: 76372.5, 0.00967447/step, 9.2109 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46572500 1908.1973 10521.7047 6904.5900 89.6447 -81409.2035 756.6820 0.0000 0.0000 24544.4801 -36683.9046 311.9144 -61228.3847 -36499.5599 310.6872 265.8205 286.3523 349792.2780 -6.1352 -6.8177 PRESSURE: 46573000 -526.284 -64.4606 -342.062 -64.4606 -565.856 -17.6241 -342.062 -17.6241 209.608 GPRESSURE: 46573000 -478.935 -43.4457 -404.883 94.4779 -502.143 10.3458 -337.76 -175.772 134.296 PRESSAVG: 46573000 60.3851 -10.9806 -26.1393 -10.9806 -59.1214 -30.2366 -26.1393 -30.2366 -6.00289 GPRESSAVG: 46573000 61.7096 -8.90173 -25.0419 -10.387 -57.5152 -29.2624 -27.5273 -31.8639 -7.71754 TIMING: 46573000 CPU: 76377.4, 0.00962405/step Wall: 76377.4, 0.00962405/step, 9.16156 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46573000 1865.2753 10390.1134 6920.0865 88.1651 -81112.5572 363.6561 0.0000 0.0000 24526.8475 -36958.4133 311.6904 -61485.2609 -36786.2852 311.5119 -294.1777 -282.2607 351107.6874 -1.5797 -1.1744 PRESSURE: 46573500 97.976 -82.8056 68.2501 -82.8056 -595.275 72.48 68.2501 72.48 -185.662 GPRESSURE: 46573500 53.7158 77.3721 -88.7775 -236.765 -598.081 8.47306 -76.8539 225.532 -90.3724 PRESSAVG: 46573500 23.1225 -2.76182 35.2888 -2.76182 -7.1999 51.5244 35.2888 51.5244 3.63258 GPRESSAVG: 46573500 21.4143 -1.88885 33.5336 -3.23043 -6.21528 50.9538 36.5796 52.6188 3.35979 TIMING: 46573500 CPU: 76382.2, 0.00965506/step Wall: 76382.2, 0.00965506/step, 9.18974 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46573500 1929.6974 10455.5359 6930.4167 95.4349 -81409.3561 631.1564 0.0000 0.0000 24474.2141 -36892.9007 311.0215 -61367.1147 -36714.7352 310.3289 -227.6536 -211.5793 350886.7106 6.5184 6.1863 LDB: ============= START OF LOAD BALANCING ============== 76386.3 LDB: ============== END OF LOAD BALANCING =============== 76386.3 LDB: =============== DONE WITH MIGRATION ================ 76386.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76386.7 LDB: Largest compute 98 load 0.046086 is 14.0% of average load 0.329461 LDB: Average compute 0.012433 is 3.8% of average load 0.329461 LDB: TIME 76386.7 LOAD: AVG 0.329461 MAX 0.357157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76386.7 LOAD: AVG 0.329461 MAX 0.357157 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76386.7 LOAD: AVG 0.329461 MAX 0.348862 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76386.7 LDB: =============== DONE WITH MIGRATION ================ 76386.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46574000 -568.419 152.579 336.2 152.579 -514.03 -22.4237 336.2 -22.4237 -621.205 GPRESSURE: 46574000 -391.005 258.638 144.236 81.8755 -613.211 -88.4407 251.557 149.244 -632.942 PRESSAVG: 46574000 23.8311 -29.2291 61.2859 -29.2291 -27.8361 54.5452 61.2859 54.5452 11.5093 GPRESSAVG: 46574000 22.0867 -30.5029 60.7306 -32.0374 -27.1401 55.1783 59.7389 52.7812 11.4627 TIMING: 46574000 CPU: 76387, 0.0096996/step Wall: 76387, 0.0096996/step, 9.23079 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46574000 1944.7573 10422.6014 6879.3847 93.5010 -81390.5328 569.1951 0.0000 0.0000 24270.6925 -37210.4009 308.4351 -61481.0934 -37038.8554 310.1542 -567.8850 -545.7193 350349.9834 2.5014 2.1365 PRESSURE: 46574500 90.5371 174.712 -8.79617 174.712 -229.176 18.3598 -8.79617 18.3598 328.72 GPRESSURE: 46574500 135.684 86.8919 10.5596 181.572 -147.62 18.7193 8.84936 -110.676 234.052 PRESSAVG: 46574500 -21.3111 0.688592 -8.8276 0.688592 78.6217 13.0011 -8.8276 13.0011 20.551 GPRESSAVG: 46574500 -21.3661 0.157951 -9.85952 0.281393 77.9367 13.1415 -9.23887 14.7758 22.5877 TIMING: 46574500 CPU: 76391.8, 0.00961664/step Wall: 76391.8, 0.00961664/step, 9.1505 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46574500 1931.5722 10472.9509 6854.8569 98.2249 -81727.3201 817.4698 0.0000 0.0000 24371.0250 -37181.2204 309.7102 -61552.2454 -37010.1864 309.2450 63.3605 74.0387 349661.3176 25.9539 26.3861 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 -405.525 77.6205 -2.36883 77.6205 -434.682 467.862 -2.36883 467.862 393.528 GPRESSURE: 46575000 -352.692 -21.4464 43.4875 32.7764 -364.706 384.965 138.505 517.168 355.225 PRESSAVG: 46575000 19.9244 2.25617 24.281 2.25617 -12.4106 -0.95721 24.281 -0.95721 1.40969 GPRESSAVG: 46575000 19.3594 1.50953 22.2567 2.16967 -11.8067 -0.553481 25.1453 -3.68426 1.92854 TIMING: 46575000 CPU: 76396.6, 0.00958564/step Wall: 76396.6, 0.00958564/step, 9.11968 hours remaining, 3951.738281 MB of memory 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 1908.2226 10441.6474 6954.0973 90.1937 -81319.3379 580.7963 0.0000 0.0000 24349.3622 -36995.0183 309.4349 -61344.3806 -36826.1438 309.6344 -148.8930 -120.7246 350990.7773 2.9745 3.1604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46575000 LDB: ============= START OF LOAD BALANCING ============== 76401.7 LDB: ============== END OF LOAD BALANCING =============== 76401.7 LDB: =============== DONE WITH MIGRATION ================ 76401.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76402.1 LDB: Largest compute 2614 load 0.042757 is 12.9% of average load 0.330919 LDB: Average compute 0.012444 is 3.8% of average load 0.330919 LDB: TIME 76402.1 LOAD: AVG 0.330919 MAX 0.355028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76402.1 LOAD: AVG 0.330919 MAX 0.355028 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76402.1 LOAD: AVG 0.330919 MAX 0.350475 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76402.1 LDB: =============== DONE WITH MIGRATION ================ 76402.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46575500 -158.268 -264.825 250.594 -264.825 -227.837 -54.6694 250.594 -54.6694 -254.609 GPRESSURE: 46575500 -64.5701 -338.969 337.225 -222.758 -224.344 -33.1405 209.867 -109.447 -304.141 PRESSAVG: 46575500 50.035 34.8281 -12.9443 34.8281 16.9276 -0.406795 -12.9443 -0.406795 8.06098 GPRESSAVG: 46575500 50.2547 35.3013 -13.4989 35.7423 16.0061 -0.50185 -13.5361 2.55724 7.1021 TIMING: 46575500 CPU: 76401.5, 0.00970513/step Wall: 76401.5, 0.00970513/step, 9.232 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46575500 1909.7091 10394.9388 6906.8796 104.3296 -81482.8352 626.8940 0.0000 0.0000 24484.5066 -37055.5776 311.1523 -61540.0842 -36878.7644 309.6593 -213.5712 -197.6852 350420.0286 25.0079 24.4543 PRESSURE: 46576000 -133.472 -102.908 198.018 -102.908 143.285 15.9177 198.018 15.9177 26.4578 GPRESSURE: 46576000 141.367 -202.486 186.207 9.14573 50.8148 56.6456 335.914 106.663 -64.5455 PRESSAVG: 46576000 63.765 34.0074 7.63426 34.0074 15.253 -58.52 7.63426 -58.52 24.5878 GPRESSAVG: 46576000 62.7896 32.5143 7.75179 34.2463 15.9866 -57.6495 6.90255 -57.4011 25.8881 TIMING: 46576000 CPU: 76406.3, 0.00969684/step Wall: 76406.3, 0.00969684/step, 9.22278 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46576000 1879.1958 10406.4655 6901.9354 78.2017 -81500.0652 597.9957 0.0000 0.0000 24381.7406 -37254.5304 309.8463 -61636.2710 -37069.0894 309.2901 12.0904 42.5453 350243.6775 34.5353 34.8881 PRESSURE: 46576500 -194.088 517.412 88.3209 517.412 -127.338 102.27 88.3209 102.27 55.1181 GPRESSURE: 46576500 -208.914 314.524 40.2583 310.264 80.3116 153.974 232.297 117.4 -25.5528 PRESSAVG: 46576500 40.605 -3.30311 40.6404 -3.30311 -71.2872 13.0105 40.6404 13.0105 23.0474 GPRESSAVG: 46576500 39.0743 -2.30079 41.4332 -4.02129 -70.4216 12.8296 40.4588 11.7277 24.4632 TIMING: 46576500 CPU: 76411.2, 0.0096389/step Wall: 76411.2, 0.0096389/step, 9.16632 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46576500 1913.3300 10319.5928 6902.0207 96.1430 -81266.7664 465.6816 0.0000 0.0000 24350.3815 -37219.6168 309.4478 -61569.9983 -37043.4583 309.9607 -88.7693 -51.3851 350803.1411 -2.5449 -2.2947 LDB: ============= START OF LOAD BALANCING ============== 76417.2 LDB: ============== END OF LOAD BALANCING =============== 76417.2 LDB: =============== DONE WITH MIGRATION ================ 76417.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76417.6 LDB: Largest compute 2504 load 0.044098 is 13.3% of average load 0.331353 LDB: Average compute 0.012468 is 3.8% of average load 0.331353 LDB: TIME 76417.6 LOAD: AVG 0.331353 MAX 0.359403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76417.6 LOAD: AVG 0.331353 MAX 0.359403 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76417.6 LOAD: AVG 0.331353 MAX 0.350804 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76417.6 LDB: =============== DONE WITH MIGRATION ================ 76417.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46577000 124.529 -393.224 243.691 -393.224 479.716 74.9111 243.691 74.9111 -210.342 GPRESSURE: 46577000 262.52 -331.309 116.058 -332.378 465.667 -54.5822 137.324 53.7873 -309.772 PRESSAVG: 46577000 -11.3694 -76.7468 51.073 -76.7468 7.66612 14.0141 51.073 14.0141 3.84705 GPRESSAVG: 46577000 -11.26 -77.7337 50.885 -76.4523 6.26397 13.2293 49.6678 12.4885 3.25302 TIMING: 46577000 CPU: 76416, 0.00972519/step Wall: 76416, 0.00972519/step, 9.24703 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46577000 1893.9733 10493.6132 6939.1792 88.3820 -81361.6731 603.2813 0.0000 0.0000 24243.7112 -37099.5328 308.0922 -61343.2440 -36929.3712 309.6526 131.3011 139.4718 350883.1933 0.0479 -0.5810 PRESSURE: 46577500 -505.74 -216.555 140.179 -216.555 -436.976 -236.578 140.179 -236.578 65.5459 GPRESSURE: 46577500 -485.902 -19.6816 84.6683 -152.458 -410.411 -144.659 75.5741 -127.154 70.9083 PRESSAVG: 46577500 24.4798 -93.613 15.4826 -93.613 -30.2879 -14.4125 15.4826 -14.4125 9.7968 GPRESSAVG: 46577500 24.7819 -92.8939 16.5903 -92.3053 -34.988 -14.0872 16.2447 -13.2467 10.4084 TIMING: 46577500 CPU: 76420.9, 0.00969393/step Wall: 76420.9, 0.00969393/step, 9.21597 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46577500 1925.9890 10427.5311 6918.3200 86.8189 -81283.5523 599.8536 0.0000 0.0000 24256.3651 -37068.6745 308.2530 -61325.0397 -36895.7517 309.2509 -292.3900 -275.1349 351147.8728 1.3296 0.0675 PRESSURE: 46578000 130.353 -256.836 76.4932 -256.836 -374.907 21.8641 76.4932 21.8641 -287.01 GPRESSURE: 46578000 192.466 -390.004 41.3599 -179.033 -333.706 92.4564 92.7944 -137.812 -348.196 PRESSAVG: 46578000 7.40215 -50.062 59.9715 -50.062 19.4925 -42.5049 59.9715 -42.5049 29.5617 GPRESSAVG: 46578000 7.82275 -51.6658 61.2784 -50.934 18.842 -42.9352 61.8032 -42.3886 28.0223 TIMING: 46578000 CPU: 76425.7, 0.00966669/step Wall: 76425.7, 0.00966669/step, 9.18873 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46578000 1863.3681 10334.4644 6899.7573 84.6954 -81043.3632 414.3226 0.0000 0.0000 24465.2129 -36981.5427 310.9071 -61446.7555 -36800.3000 310.0648 -177.1881 -163.1449 351499.0016 18.8188 18.2290 PRESSURE: 46578500 237.978 157.843 -101.03 157.843 591.644 -111.758 -101.03 -111.758 212.176 GPRESSURE: 46578500 138.646 83.2365 -327.609 244.645 595.476 -217.99 -139.431 91.8874 382.928 PRESSAVG: 46578500 37.0377 51.3563 88.7158 51.3563 -67.044 -47.0697 88.7158 -47.0697 9.99936 GPRESSAVG: 46578500 36.9133 52.6988 87.8293 52.7071 -67.6806 -46.0077 87.6484 -46.1598 9.4382 TIMING: 46578500 CPU: 76430.5, 0.00963042/step Wall: 76430.5, 0.00963042/step, 9.15291 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46578500 1911.7264 10458.8408 6857.1697 90.2840 -81357.1712 792.2785 0.0000 0.0000 24305.2552 -36941.6165 308.8743 -61246.8718 -36774.6194 310.6673 347.2657 372.3502 350574.0155 -6.6690 -7.1097 LDB: ============= START OF LOAD BALANCING ============== 76432.7 LDB: ============== END OF LOAD BALANCING =============== 76432.7 LDB: =============== DONE WITH MIGRATION ================ 76432.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76433.1 LDB: Largest compute 2504 load 0.045510 is 13.9% of average load 0.328419 LDB: Average compute 0.012427 is 3.8% of average load 0.328419 LDB: TIME 76433.1 LOAD: AVG 0.328419 MAX 0.350841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76433.1 LOAD: AVG 0.328419 MAX 0.350841 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76433.1 LOAD: AVG 0.328419 MAX 0.347428 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76433.1 LDB: =============== DONE WITH MIGRATION ================ 76433.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46579000 -359.066 -470.476 160.134 -470.476 254.663 359.97 160.134 359.97 239.791 GPRESSURE: 46579000 -351.414 -524.272 206.14 -407.771 179.497 346.073 284.968 350.657 339.006 PRESSAVG: 46579000 37.5335 22.2307 76.6404 22.2307 -26.1112 -16.4391 76.6404 -16.4391 2.49816 GPRESSAVG: 46579000 39.5806 21.3649 77.2263 23.514 -26.6655 -16.9321 77.9021 -16.7327 4.74397 TIMING: 46579000 CPU: 76435.4, 0.0097124/step Wall: 76435.4, 0.0097124/step, 9.22948 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46579000 1916.9750 10418.3961 6851.7623 94.4402 -81375.7304 534.8086 0.0000 0.0000 24418.4032 -37140.9449 310.3122 -61559.3482 -36959.1919 310.3826 45.1291 55.6964 350818.8943 4.6402 5.8864 PRESSURE: 46579500 155.764 14.34 11.8893 14.34 212.908 -154.791 11.8893 -154.791 -303.673 GPRESSURE: 46579500 235.524 -87.1474 -110.099 58.3909 147.494 -239.377 -40.0003 27.1083 -258.762 PRESSAVG: 46579500 -2.23456 -49.2131 -1.91374 -49.2131 23.127 3.33135 -1.91374 3.33135 -8.17552 GPRESSAVG: 46579500 -3.44092 -49.064 -0.88242 -48.8056 22.9476 4.16926 -3.38931 4.20124 -9.91931 TIMING: 46579500 CPU: 76440.2, 0.00963682/step Wall: 76440.2, 0.00963682/step, 9.15631 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46579500 1851.0195 10313.9081 6886.5061 86.3707 -80965.1305 574.5088 0.0000 0.0000 24253.0411 -36999.7762 308.2108 -61252.8173 -36813.6827 310.7583 21.6666 41.4189 350669.3441 4.2390 3.1958 WRITING COORDINATES TO DCD FILE AT STEP 46580000 WRITING COORDINATES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46580000 -689.339 171.551 9.02957 171.551 -398.585 322.071 9.02957 322.071 139.824 GPRESSURE: 46580000 -548.624 160.025 69.0946 155.107 -300.543 229.197 118.468 272.695 -26.0838 PRESSAVG: 46580000 -17.2649 -30.0318 21.6546 -30.0318 30.4637 -15.3475 21.6546 -15.3475 5.00654 GPRESSAVG: 46580000 -19.8141 -30.8168 21.3002 -30.2217 29.4219 -15.439 22.8075 -15.1549 5.36223 TIMING: 46580000 CPU: 76445, 0.00960318/step Wall: 76445, 0.00960318/step, 9.12302 hours remaining, 3951.738281 MB of memory 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 1893.6217 10496.7763 6965.7929 84.8642 -81054.8593 427.2295 0.0000 0.0000 24271.1455 -36915.4293 308.4409 -61186.5747 -36729.7873 310.5519 -316.0334 -291.7506 351195.0300 6.0685 4.9900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46580000 WRITING VELOCITIES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 76448.2 LDB: ============== END OF LOAD BALANCING =============== 76448.2 LDB: =============== DONE WITH MIGRATION ================ 76448.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76448.6 LDB: Largest compute 2504 load 0.043331 is 13.1% of average load 0.330418 LDB: Average compute 0.012445 is 3.8% of average load 0.330418 LDB: TIME 76448.6 LOAD: AVG 0.330418 MAX 0.362352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76448.6 LOAD: AVG 0.330418 MAX 0.362352 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76448.6 LOAD: AVG 0.330418 MAX 0.349636 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76448.6 LDB: =============== DONE WITH MIGRATION ================ 76448.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46580500 413.525 -460.338 119.512 -460.338 23.9535 -71.1829 119.512 -71.1829 -434.661 GPRESSURE: 46580500 538.254 -573.049 125.291 -345.304 85.1237 55.13 342.615 5.71377 -568.018 PRESSAVG: 46580500 -87.2042 -28.8682 25.6642 -28.8682 44.976 51.0821 25.6642 51.0821 3.44548 GPRESSAVG: 46580500 -85.6339 -29.5095 26.8463 -30.0052 44.9381 50.4788 25.6648 52.1536 3.60215 TIMING: 46580500 CPU: 76449.9, 0.00974688/step Wall: 76449.9, 0.00974688/step, 9.25818 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46580500 1937.7644 10452.9895 6924.4869 91.3814 -81498.4327 777.2499 0.0000 0.0000 24503.8284 -36810.7321 311.3978 -61314.5605 -36627.7610 310.1597 0.9392 18.4531 350565.6156 -12.9276 -12.3645 PRESSURE: 46581000 -321.515 -324.449 252.572 -324.449 -124.008 -80.6516 252.572 -80.6516 -14.5566 GPRESSURE: 46581000 -330.264 -263.695 303.879 -248.601 -157.363 75.2193 261.122 -257.293 61.5435 PRESSAVG: 46581000 -41.5694 -28.085 29.4974 -28.085 57.0644 19.001 29.4974 19.001 -16.0032 GPRESSAVG: 46581000 -40.6811 -30.03 30.882 -27.3865 58.0422 19.3767 28.9104 15.427 -15.3257 TIMING: 46581000 CPU: 76454.7, 0.00962857/step Wall: 76454.7, 0.00962857/step, 9.14447 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46581000 1876.9016 10262.2497 6928.4927 95.9099 -81369.8237 734.7376 0.0000 0.0000 24457.1185 -37014.4137 310.8042 -61471.5322 -36834.7353 310.6023 -153.3597 -142.0278 352586.9590 -0.1694 0.6785 PRESSURE: 46581500 117.983 266.767 -193.524 266.767 -43.0023 -134.848 -193.524 -134.848 156.77 GPRESSURE: 46581500 143.497 -78.0163 -27.1566 314.049 -59.8646 -21.975 -364.036 -35.7777 243.924 PRESSAVG: 46581500 73.9873 -56.4363 1.00658 -56.4363 -34.5089 -7.88763 1.00658 -7.88763 9.45092 GPRESSAVG: 46581500 73.7008 -53.2927 -0.77738 -56.9022 -31.4922 -6.37663 1.0859 -5.7392 9.65869 TIMING: 46581500 CPU: 76459.5, 0.0097283/step Wall: 76459.5, 0.0097283/step, 9.23783 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46581500 1883.4247 10549.7654 6883.8894 86.2729 -81461.6800 624.2124 0.0000 0.0000 24543.5218 -36890.5934 311.9023 -61434.1152 -36710.9036 310.2938 77.2504 109.1855 351181.2273 16.3098 17.2891 LDB: ============= START OF LOAD BALANCING ============== 76463.7 LDB: ============== END OF LOAD BALANCING =============== 76463.7 LDB: =============== DONE WITH MIGRATION ================ 76463.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76464.1 LDB: Largest compute 98 load 0.043070 is 13.1% of average load 0.329457 LDB: Average compute 0.012414 is 3.8% of average load 0.329457 LDB: TIME 76464.1 LOAD: AVG 0.329457 MAX 0.353401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76464.1 LOAD: AVG 0.329457 MAX 0.353401 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76464.1 LOAD: AVG 0.329457 MAX 0.348651 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76464.1 LDB: =============== DONE WITH MIGRATION ================ 76464.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46582000 -327.89 -287.667 264.922 -287.667 -250.06 89.6448 264.922 89.6448 555.162 GPRESSURE: 46582000 -337.187 -196.065 435.895 -141.05 -210.083 185.132 127.367 369.938 619.935 PRESSAVG: 46582000 48.897 81.5348 -24.7959 81.5348 -80.0764 -8.92872 -24.7959 -8.92872 1.89132 GPRESSAVG: 46582000 48.2383 80.8866 -23.2897 79.824 -78.8184 -8.45218 -24.8384 -8.94961 1.11965 TIMING: 46582000 CPU: 76464.4, 0.00972969/step Wall: 76464.4, 0.00972969/step, 9.2378 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46582000 1874.5959 10473.7612 6895.8370 95.5913 -81312.6104 616.4699 0.0000 0.0000 24425.8391 -36930.5159 310.4067 -61356.3550 -36742.5415 311.9380 -7.5960 24.2218 351547.6455 -9.7627 -9.8201 PRESSURE: 46582500 -441.742 277.385 299.901 277.385 43.1459 -6.12437 299.901 -6.12437 486.867 GPRESSURE: 46582500 -180.219 -41.9093 263.698 435.581 5.49657 -26.5735 134.986 -126.622 366.601 PRESSAVG: 46582500 -8.80176 -15.1244 15.7073 -15.1244 -2.99342 -10.6164 15.7073 -10.6164 -10.4001 GPRESSAVG: 46582500 -8.22266 -15.51 14.5532 -12.019 -3.98325 -12.6304 15.7265 -10.5095 -9.94362 TIMING: 46582500 CPU: 76469.3, 0.00972731/step Wall: 76469.3, 0.00972731/step, 9.23419 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46582500 1845.4337 10550.7713 6923.1856 92.1340 -81574.0654 704.7917 0.0000 0.0000 24395.3596 -37062.3894 310.0194 -61457.7489 -36883.3864 309.9378 29.4236 63.9593 351221.8352 -7.3984 -7.3832 PRESSURE: 46583000 -308.375 -65.8072 39.6871 -65.8072 306.131 -131.057 39.6871 -131.057 -140.062 GPRESSURE: 46583000 -274.673 -135.712 81.4906 17.2842 392.185 17.5507 -77.6932 -113.776 -183.004 PRESSAVG: 46583000 -58.8673 -79.23 -35.8734 -79.23 58.3086 -26.8999 -35.8734 -26.8999 -14.6584 GPRESSAVG: 46583000 -59.8106 -77.8306 -35.6902 -81.082 59.1558 -23.6801 -37.6092 -28.625 -14.9192 TIMING: 46583000 CPU: 76474.1, 0.00968005/step Wall: 76474.1, 0.00968004/step, 9.18798 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46583000 1909.4812 10465.0329 6907.4859 99.8417 -81642.1225 665.5712 0.0000 0.0000 24411.2131 -37183.4965 310.2209 -61594.7096 -37017.7964 309.5663 -47.4355 -21.8308 350021.1626 -5.0724 -5.1913 LDB: ============= START OF LOAD BALANCING ============== 76479.2 LDB: ============== END OF LOAD BALANCING =============== 76479.2 LDB: =============== DONE WITH MIGRATION ================ 76479.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76479.6 LDB: Largest compute 2504 load 0.044977 is 13.6% of average load 0.330496 LDB: Average compute 0.012449 is 3.8% of average load 0.330496 LDB: TIME 76479.6 LOAD: AVG 0.330496 MAX 0.350965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76479.6 LOAD: AVG 0.330496 MAX 0.350965 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76479.6 LOAD: AVG 0.330496 MAX 0.350078 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76479.6 LDB: =============== DONE WITH MIGRATION ================ 76479.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46583500 -52.448 -199.921 11.6115 -199.921 376.715 -21.4237 11.6115 -21.4237 -163.302 GPRESSURE: 46583500 94.0212 -255.832 10.6483 -355.858 346.015 31.7742 -138.753 -128.523 -211.557 PRESSAVG: 46583500 -37.0682 -87.3538 44.584 -87.3538 42.6233 24.6839 44.584 24.6839 -10.4496 GPRESSAVG: 46583500 -36.8563 -89.4534 43.7283 -88.7526 41.5901 22.5027 44.3131 23.0654 -10.989 TIMING: 46583500 CPU: 76479, 0.0097386/step Wall: 76479, 0.0097386/step, 9.2422 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46583500 1931.2862 10432.7590 6882.8525 92.6660 -81698.9024 896.0653 0.0000 0.0000 24248.7949 -37214.4784 308.1568 -61463.2733 -37042.1196 309.2336 53.6550 76.1597 350951.2531 -1.6315 -2.0851 PRESSURE: 46584000 -288.523 -355.738 94.7859 -355.738 -52.707 -213.612 94.7859 -213.612 -300.608 GPRESSURE: 46584000 -220.662 -281.724 221.877 -230.87 -8.95892 -62.6456 112.578 -266.301 -355.007 PRESSAVG: 46584000 -20.5875 -24.9277 14.8988 -24.9277 -3.41298 -37.0502 14.8988 -37.0502 4.2451 GPRESSAVG: 46584000 -21.6217 -25.6996 13.2452 -24.0522 -2.65952 -35.7887 14.8506 -39.2161 3.77411 TIMING: 46584000 CPU: 76483.8, 0.00970621/step Wall: 76483.8, 0.00970621/step, 9.21012 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46584000 1954.8732 10460.3855 6952.7301 105.2365 -81395.2220 727.9752 0.0000 0.0000 24355.6154 -36838.4061 309.5143 -61194.0214 -36665.6398 310.0054 -213.9462 -194.8760 350934.1712 -6.5851 -6.8357 PRESSURE: 46584500 -162.265 -51.0279 23.3072 -51.0279 -146.64 -313.302 23.3072 -313.302 -242.979 GPRESSURE: 46584500 -167.844 -56.5361 -143.824 -215.266 11.2488 -247.75 128.181 -82.4869 -310.121 PRESSAVG: 46584500 -73.8771 -42.9902 13.3557 -42.9902 35.3978 -12.697 13.3557 -12.697 -6.22652 GPRESSAVG: 46584500 -72.777 -43.3502 13.1103 -44.402 34.4395 -14.8491 13.311 -9.38135 -4.78106 TIMING: 46584500 CPU: 76488.7, 0.00965232/step Wall: 76488.7, 0.00965232/step, 9.15764 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46584500 1869.9854 10398.4101 6913.5507 92.0013 -81486.9168 629.4875 0.0000 0.0000 24281.0836 -37302.3983 308.5672 -61583.4819 -37125.2182 309.0117 -183.9613 -155.5721 350006.2908 -14.9019 -14.3728 LDB: ============= START OF LOAD BALANCING ============== 76494.7 LDB: ============== END OF LOAD BALANCING =============== 76494.7 LDB: =============== DONE WITH MIGRATION ================ 76494.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76495.1 LDB: Largest compute 2504 load 0.042595 is 12.9% of average load 0.329388 LDB: Average compute 0.012408 is 3.8% of average load 0.329388 LDB: TIME 76495.1 LOAD: AVG 0.329388 MAX 0.353539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76495.1 LOAD: AVG 0.329388 MAX 0.353539 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76495.1 LOAD: AVG 0.329388 MAX 0.348761 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76495.1 LDB: =============== DONE WITH MIGRATION ================ 76495.2 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 148.87 -43.4881 134.54 -43.4881 661.174 -124.908 134.54 -124.908 77.4531 GPRESSURE: 46585000 206.108 -174.574 86.775 -66.1017 736.059 -43.6477 20.7395 -176.88 17.5313 PRESSAVG: 46585000 27.4707 -65.0355 -2.25355 -65.0355 0.943564 -83.7134 -2.25355 -83.7134 11.9947 GPRESSAVG: 46585000 29.1808 -66.9692 -1.44791 -64.9954 1.3305 -83.3037 -3.34881 -84.3785 11.8953 TIMING: 46585000 CPU: 76493.6, 0.00979151/step Wall: 76493.6, 0.00979151/step, 9.28833 hours remaining, 3951.738281 MB of memory 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 1915.0984 10367.1816 6830.6749 96.7464 -81461.7961 664.3102 0.0000 0.0000 24373.3040 -37214.4806 309.7391 -61587.7847 -37041.3507 309.1023 295.8321 319.8996 351870.6825 13.4697 14.1355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46585000 PRESSURE: 46585500 -102.703 -35.7992 -24.0314 -35.7992 -552.557 203.898 -24.0314 203.898 -260.887 GPRESSURE: 46585500 -73.2954 80.3507 -65.0794 -50.842 -648.787 276.758 -8.38868 147.357 -169.205 PRESSAVG: 46585500 17.9075 -31.6587 16.7212 -31.6587 31.5686 -22.4833 16.7212 -22.4833 4.70141 GPRESSAVG: 46585500 17.2812 -29.5947 18.4986 -30.489 32.7525 -21.5366 15.3124 -22.8654 4.81987 TIMING: 46585500 CPU: 76498.4, 0.00965131/step Wall: 76498.4, 0.00965131/step, 9.154 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46585500 1943.8903 10483.7181 6956.3582 90.2557 -81317.1371 437.3802 0.0000 0.0000 24528.1632 -36877.3713 311.7071 -61405.5345 -36700.7686 310.7006 -305.3822 -297.0958 350307.0922 18.0592 18.2845 PRESSURE: 46586000 -187.318 332.728 -77.2742 332.728 172.228 96.3931 -77.2742 96.3931 107.984 GPRESSURE: 46586000 -150.876 307.825 -199.326 203.694 147.166 -107.104 122.559 106.382 141.523 PRESSAVG: 46586000 24.7133 -25.6917 -5.60043 -25.6917 -38.6201 -47.5998 -5.60043 -47.5998 -0.105055 GPRESSAVG: 46586000 24.7311 -26.371 -5.95145 -24.9652 -40.481 -48.0765 -4.58417 -46.2292 0.475603 TIMING: 46586000 CPU: 76503.2, 0.00968222/step Wall: 76503.2, 0.00968222/step, 9.18197 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46586000 1925.5538 10494.1689 6932.7580 90.6780 -81454.0027 787.8394 0.0000 0.0000 24482.7995 -36740.2051 311.1306 -61223.0046 -36567.1161 311.0722 30.9646 45.9379 349659.4288 -4.6706 -5.0914 PRESSURE: 46586500 -155.492 -93.9772 -40.8413 -93.9772 -100.246 199.836 -40.8413 199.836 -706.265 GPRESSURE: 46586500 -188.013 -79.0359 10.0875 25.5849 -160.625 333.634 -39.7677 145.086 -544.31 PRESSAVG: 46586500 -14.2033 20.206 23.5263 20.206 5.30439 35.467 23.5263 35.467 15.3917 GPRESSAVG: 46586500 -12.9674 20.0482 22.727 20.1298 4.73914 36.5514 24.5625 34.5303 12.5861 TIMING: 46586500 CPU: 76508.1, 0.00967946/step Wall: 76508.1, 0.00967946/step, 9.17801 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46586500 1932.3383 10528.2302 6951.2069 97.3082 -81258.0295 625.9128 0.0000 0.0000 24543.2804 -36579.7526 311.8992 -61123.0331 -36407.7844 311.3330 -320.6674 -297.6493 352221.9734 2.1643 1.4526 LDB: ============= START OF LOAD BALANCING ============== 76510.3 LDB: ============== END OF LOAD BALANCING =============== 76510.3 LDB: =============== DONE WITH MIGRATION ================ 76510.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76510.6 LDB: Largest compute 2504 load 0.042878 is 13.1% of average load 0.328464 LDB: Average compute 0.012404 is 3.8% of average load 0.328464 LDB: TIME 76510.6 LOAD: AVG 0.328464 MAX 0.356383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76510.6 LOAD: AVG 0.328464 MAX 0.356383 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76510.6 LOAD: AVG 0.328464 MAX 0.34688 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76510.6 LDB: =============== DONE WITH MIGRATION ================ 76510.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46587000 -240.687 -64.4254 74.4449 -64.4254 53.3674 -27.5276 74.4449 -27.5276 -7.28027 GPRESSURE: 46587000 -183.567 77.2644 165.607 -55.5786 146.384 5.051 -156.98 39.3622 -105.451 PRESSAVG: 46587000 -16.0482 -81.7665 -48.4975 -81.7665 22.1019 -22.8405 -48.4975 -22.8405 9.99441 GPRESSAVG: 46587000 -18.138 -83.8054 -49.2948 -81.071 22.2699 -22.3036 -50.0593 -23.3445 11.9094 TIMING: 46587000 CPU: 76512.9, 0.00967039/step Wall: 76512.9, 0.00967039/step, 9.16807 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46587000 1944.4755 10500.1958 6925.7118 89.2658 -81440.5018 659.8741 0.0000 0.0000 24601.5267 -36719.4521 312.6394 -61320.9788 -36541.2328 311.4808 -64.8668 -47.5447 352301.2703 5.3494 5.3471 PRESSURE: 46587500 76.3231 -20.162 -134.888 -20.162 -99.1976 -175.24 -134.888 -175.24 197.449 GPRESSURE: 46587500 179.275 67.716 -129.611 162.951 -122.736 -172.119 -190.489 -186.747 107.432 PRESSAVG: 46587500 55.3356 -58.1845 -25.5704 -58.1845 -91.957 -11.9743 -25.5704 -11.9743 13.659 GPRESSAVG: 46587500 55.6776 -58.4631 -25.2586 -59.3529 -90.1532 -13.6758 -26.028 -12.7585 12.1718 TIMING: 46587500 CPU: 76517.8, 0.00970423/step Wall: 76517.8, 0.00970423/step, 9.1988 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46587500 1915.4086 10472.9900 6913.5370 90.3693 -81234.7749 663.9246 0.0000 0.0000 24825.6143 -36352.9311 315.4871 -61178.5454 -36161.9287 312.3282 58.1914 54.6571 351653.7268 -7.6541 -7.4346 PRESSURE: 46588000 -260.204 -206.853 -226.58 -206.853 231.386 -100.049 -226.58 -100.049 306.84 GPRESSURE: 46588000 -252.352 -223.745 -253.451 -188.437 298.541 27.7387 -40.9011 -218.098 185.971 PRESSAVG: 46588000 18.7817 -49.6534 -8.27495 -49.6534 -31.4669 -63.3986 -8.27495 -63.3986 -7.3074 GPRESSAVG: 46588000 16.9301 -49.8132 -7.28767 -49.5607 -30.585 -62.9188 -8.50673 -62.0304 -7.86106 TIMING: 46588000 CPU: 76522.6, 0.00970513/step Wall: 76522.6, 0.00970513/step, 9.19831 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46588000 1879.2196 10465.6858 6899.6346 91.9731 -81013.5785 646.0264 0.0000 0.0000 24384.1493 -36646.8897 309.8769 -61031.0390 -36473.4141 312.5303 92.6738 77.3867 352141.3148 -6.6642 -7.1720 LDB: ============= START OF LOAD BALANCING ============== 76525.8 LDB: ============== END OF LOAD BALANCING =============== 76525.8 LDB: =============== DONE WITH MIGRATION ================ 76525.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76526.2 LDB: Largest compute 2527 load 0.045218 is 13.8% of average load 0.328563 LDB: Average compute 0.012419 is 3.8% of average load 0.328563 LDB: TIME 76526.2 LOAD: AVG 0.328563 MAX 0.362666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76526.2 LOAD: AVG 0.328563 MAX 0.362666 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76526.2 LOAD: AVG 0.328563 MAX 0.348001 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76526.2 LDB: =============== DONE WITH MIGRATION ================ 76526.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46588500 213.633 -171.816 42.9879 -171.816 -393.164 -112.633 42.9879 -112.633 305.46 GPRESSURE: 46588500 232.2 -251.673 137.158 -116.798 -463.749 -162.621 90.5608 -68.7419 377.986 PRESSAVG: 46588500 -11.7995 41.0943 -3.34194 41.0943 -36.396 -9.18237 -3.34194 -9.18237 -19.5087 GPRESSAVG: 46588500 -11.1584 39.9613 -5.82236 41.3212 -37.2842 -10.3506 -0.604279 -10.6416 -18.7279 TIMING: 46588500 CPU: 76527.5, 0.00973945/step Wall: 76527.5, 0.00973944/step, 9.22948 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46588500 1899.6123 10491.5882 6884.2704 102.1903 -80730.8952 539.5250 0.0000 0.0000 24580.1289 -36233.5801 312.3675 -60813.7089 -36052.2873 311.3882 41.9765 48.8124 352359.6780 -22.5680 -22.3902 PRESSURE: 46589000 -20.3157 160.541 -250.823 160.541 -109.848 -250.129 -250.823 -250.129 333.307 GPRESSURE: 46589000 0.718499 71.4881 -164.896 203.697 10.9031 -226.296 -101.997 -268.322 229.48 PRESSAVG: 46589000 -12.9422 -16.291 -5.9907 -16.291 16.5788 -98.7254 -5.9907 -98.7254 -17.6418 GPRESSAVG: 46589000 -13.5914 -18.8266 -5.38177 -15.9113 17.5254 -97.966 -7.64073 -98.7818 -15.7131 TIMING: 46589000 CPU: 76532.3, 0.00972219/step Wall: 76532.3, 0.00972219/step, 9.21178 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46589000 1920.1897 10355.0311 6965.4926 89.9023 -81091.5272 495.6931 0.0000 0.0000 24715.9869 -36549.2315 314.0940 -61265.2184 -36368.5903 312.4385 67.7143 80.3673 352110.5230 -4.6684 -3.9264 PRESSURE: 46589500 -195.554 87.1903 -163.197 87.1903 -117.236 -56.1316 -163.197 -56.1316 79.7034 GPRESSURE: 46589500 -188.789 -38.5412 43.3874 -118.872 -34.8251 29.7209 -161.138 -106.013 17.4462 PRESSAVG: 46589500 -12.3338 21.0608 -72.7577 21.0608 6.91024 -9.32901 -72.7577 -9.32901 -20.4458 GPRESSAVG: 46589500 -12.8191 21.8236 -72.6608 17.9774 5.71001 -8.91299 -73.5274 -11.0593 -20.9843 TIMING: 46589500 CPU: 76537.2, 0.00977793/step Wall: 76537.2, 0.00977793/step, 9.26323 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46589500 1899.7824 10390.7189 6918.3110 103.7384 -81331.2884 669.2167 0.0000 0.0000 24525.9377 -36823.5832 311.6788 -61349.5209 -36643.0607 311.1769 -77.6955 -68.7227 350574.4504 -8.6231 -9.3645 LDB: ============= START OF LOAD BALANCING ============== 76541.4 LDB: ============== END OF LOAD BALANCING =============== 76541.4 LDB: =============== DONE WITH MIGRATION ================ 76541.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76541.8 LDB: Largest compute 2504 load 0.045122 is 13.7% of average load 0.329919 LDB: Average compute 0.012434 is 3.8% of average load 0.329919 LDB: TIME 76541.8 LOAD: AVG 0.329919 MAX 0.357315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76541.8 LOAD: AVG 0.329919 MAX 0.357315 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76541.8 LOAD: AVG 0.329919 MAX 0.349331 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76541.8 LDB: =============== DONE WITH MIGRATION ================ 76541.8 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 -388.619 -86.1474 -22.3723 -86.1474 -877.392 157.913 -22.3723 157.913 -218.15 GPRESSURE: 46590000 -411.612 -84.3992 -112.579 -127.526 -861.979 244.848 -193.299 -4.06033 -193.951 PRESSAVG: 46590000 36.2355 -23.1611 -7.17275 -23.1611 -61.5269 -35.1293 -7.17275 -35.1293 14.0514 GPRESSAVG: 46590000 34.5106 -23.6096 -5.24988 -20.9559 -60.5978 -36.5274 -3.88137 -33.5944 12.33 TIMING: 46590000 CPU: 76542.1, 0.00977617/step Wall: 76542.1, 0.00977617/step, 9.26021 hours remaining, 3951.738281 MB of memory 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 1959.8407 10352.3676 6908.7792 104.8322 -81246.8963 447.5996 0.0000 0.0000 24445.4427 -37028.0343 310.6559 -61473.4770 -36845.0387 310.9340 -494.7200 -489.1805 350659.7455 -3.7467 -4.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46590000 PRESSURE: 46590500 -218.838 -107.915 61.0415 -107.915 191.552 171.163 61.0415 171.163 273.636 GPRESSURE: 46590500 -250.459 -161.376 132 -137.308 283.618 232.403 -24.5879 44.0737 266.65 PRESSAVG: 46590500 -16.0866 -6.29983 -14.5438 -6.29983 -14.1304 -8.357 -14.5438 -8.357 2.05564 GPRESSAVG: 46590500 -16.7215 -5.58266 -13.8254 -6.82228 -13.4748 -9.19602 -15.8079 -9.57199 1.76769 TIMING: 46590500 CPU: 76547, 0.00977771/step Wall: 76547, 0.00977771/step, 9.2603 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46590500 1905.6023 10371.3134 6925.8698 86.1903 -81327.9108 691.9412 0.0000 0.0000 24206.7588 -37140.2350 307.6226 -61346.9937 -36965.6084 310.1067 82.1166 99.9366 351793.0460 -9.3871 -9.4762 PRESSURE: 46591000 -308.149 -95.6681 211.963 -95.6681 -548.119 262.267 211.963 262.267 354.58 GPRESSURE: 46591000 -406.198 -43.5544 152.386 -176.125 -349.829 261.832 241.179 115.511 274.07 PRESSAVG: 46591000 82.8215 -11.6624 42.7597 -11.6624 -63.4485 7.33106 42.7597 7.33106 -7.11572 GPRESSAVG: 46591000 82.4043 -14.9228 42.0281 -10.7855 -63.2607 10.6417 43.8668 7.5154 -9.01048 TIMING: 46591000 CPU: 76551.9, 0.00973742/step Wall: 76551.9, 0.00973742/step, 9.22079 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46591000 1898.2066 10421.3821 6877.2682 97.9812 -81167.0378 431.8990 0.0000 0.0000 24504.1674 -36936.1333 311.4021 -61440.3007 -36758.6659 310.1711 -167.2295 -160.6522 351638.0158 4.0858 3.3777 LDB: ============= START OF LOAD BALANCING ============== 76557 LDB: ============== END OF LOAD BALANCING =============== 76557 LDB: =============== DONE WITH MIGRATION ================ 76557 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76557.4 LDB: Largest compute 2463 load 0.041171 is 12.5% of average load 0.330252 LDB: Average compute 0.012471 is 3.8% of average load 0.330252 LDB: TIME 76557.4 LOAD: AVG 0.330252 MAX 0.363929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76557.4 LOAD: AVG 0.330252 MAX 0.363929 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76557.4 LOAD: AVG 0.330252 MAX 0.349498 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76557.4 LDB: =============== DONE WITH MIGRATION ================ 76557.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46591500 430.293 -212.798 -157.994 -212.798 -205.34 -59.6587 -157.994 -59.6587 686.238 GPRESSURE: 46591500 306.747 -58.2336 -243.008 -273.831 -111.366 26.0817 -41.7771 -314.365 756.578 PRESSAVG: 46591500 34.1083 43.3403 20.4271 43.3403 -46.7048 -19.8787 20.4271 -19.8787 31.668 GPRESSAVG: 46591500 33.9659 44.3084 20.8541 42.1726 -46.7261 -21.6743 21.049 -18.2682 31.4651 TIMING: 46591500 CPU: 76556.7, 0.00971195/step Wall: 76556.7, 0.00971195/step, 9.19533 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46591500 1884.1135 10499.0876 6813.5143 99.4250 -81703.7215 655.0709 0.0000 0.0000 24440.4835 -37312.0266 310.5928 -61752.5101 -37142.5850 308.8866 303.7304 317.3198 350552.4140 6.3572 6.2349 PRESSURE: 46592000 47.7677 22.3406 17.5736 22.3406 391.465 454.779 17.5736 454.779 -154.023 GPRESSURE: 46592000 28.1379 -156.815 137.694 -92.4403 451.246 456.995 82.8266 306.368 -93.9699 PRESSAVG: 46592000 10.5198 39.1701 22.9425 39.1701 20.4864 -14.3232 22.9425 -14.3232 -20.3109 GPRESSAVG: 46592000 10.6012 38.2517 24.4425 38.7881 19.3061 -12.0023 22.1591 -13.2402 -20.9309 TIMING: 46592000 CPU: 76561.5, 0.00961373/step Wall: 76561.5, 0.00961373/step, 9.101 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46592000 1862.4221 10492.5754 6889.5061 90.9400 -81671.9692 865.3120 0.0000 0.0000 24436.1545 -37035.0589 310.5378 -61471.2135 -36853.7666 309.2627 95.0702 128.4713 350767.9866 3.5651 2.9921 PRESSURE: 46592500 -466.365 -182.504 67.6466 -182.504 -83.5722 33.9009 67.6466 33.9009 -7.94333 GPRESSURE: 46592500 -390.69 -205.27 -19.5567 -78.7896 -250.113 3.98853 160.771 269.744 72.1013 PRESSAVG: 46592500 10.2667 17.4692 -6.25389 17.4692 -18.1665 -24.7234 -6.25389 -24.7234 -14.7397 GPRESSAVG: 46592500 10.7063 20.3637 -5.46966 17.8695 -19.8552 -26.2467 -3.76638 -25.0135 -15.2219 TIMING: 46592500 CPU: 76566.4, 0.00968642/step Wall: 76566.4, 0.00968642/step, 9.16847 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46592500 1859.4215 10468.8807 6908.8300 83.0081 -81398.4470 623.4859 0.0000 0.0000 24393.5564 -37061.2645 309.9965 -61454.8209 -36886.6135 309.7737 -185.9602 -189.5671 351173.4402 -7.5465 -8.1236 LDB: ============= START OF LOAD BALANCING ============== 76572.4 LDB: ============== END OF LOAD BALANCING =============== 76572.4 LDB: =============== DONE WITH MIGRATION ================ 76572.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76572.8 LDB: Largest compute 2527 load 0.040900 is 12.4% of average load 0.329496 LDB: Average compute 0.012443 is 3.8% of average load 0.329496 LDB: TIME 76572.8 LOAD: AVG 0.329496 MAX 0.359217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76572.8 LOAD: AVG 0.329496 MAX 0.359217 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76572.8 LOAD: AVG 0.329496 MAX 0.349107 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76572.8 LDB: =============== DONE WITH MIGRATION ================ 76572.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46593000 161.644 -41.3594 -176.571 -41.3594 -596.597 -324.275 -176.571 -324.275 127.338 GPRESSURE: 46593000 -28.5806 88.7578 -149.42 40.3251 -465.126 -245.43 19.7884 -211.681 307.51 PRESSAVG: 46593000 41.4058 -32.2397 -7.28126 -32.2397 -52.314 1.99843 -7.28126 1.99843 12.3422 GPRESSAVG: 46593000 41.6238 -31.0511 -4.84863 -32.0821 -53.125 1.53639 -8.22004 1.21893 13.0082 TIMING: 46593000 CPU: 76571.2, 0.00969784/step Wall: 76571.2, 0.00969784/step, 9.17793 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46593000 1893.8835 10386.0207 6935.9745 86.7712 -81217.4826 561.7199 0.0000 0.0000 24231.5783 -37121.5345 307.9381 -61353.1128 -36951.1538 308.7415 -102.5382 -62.0658 351443.6315 0.4780 0.5023 PRESSURE: 46593500 -69.8474 42.0668 224.184 42.0668 272.335 -228.514 224.184 -228.514 -252.3 GPRESSURE: 46593500 -9.01317 -145.12 189.208 180.254 185.479 -166.603 162.751 -124.461 -167.055 PRESSAVG: 46593500 9.61305 -37.7274 -35.8088 -37.7274 -5.16303 -57.8524 -35.8088 -57.8524 -2.89957 GPRESSAVG: 46593500 7.70421 -38.8781 -36.2657 -36.8679 -5.24484 -58.6488 -36.2589 -58.0419 -1.44013 TIMING: 46593500 CPU: 76576, 0.00964228/step Wall: 76576, 0.00964228/step, 9.12401 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46593500 1868.1283 10477.8636 6919.8281 98.9868 -81110.8203 510.5092 0.0000 0.0000 24452.7500 -36782.7544 310.7487 -61235.5044 -36609.9100 310.3001 -16.6041 3.1369 350694.9892 0.5168 0.3398 PRESSURE: 46594000 363.897 -235.692 -67.5176 -235.692 237.409 -113.291 -67.5176 -113.291 -134.778 GPRESSURE: 46594000 120.22 -100.037 -84.9638 -233.892 324.25 -281.342 -136.211 -44.3621 41.3402 PRESSAVG: 46594000 -8.39878 18.0708 -23.1314 18.0708 17.3528 -101.951 -23.1314 -101.951 -7.34649 GPRESSAVG: 46594000 -9.24023 18.4838 -24.1724 18.6265 16.9048 -102.297 -23.6234 -100.515 -6.32234 TIMING: 46594000 CPU: 76580.9, 0.00972381/step Wall: 76580.9, 0.00972382/step, 9.19981 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46594000 1805.0093 10392.7862 6919.7831 88.2775 -80938.3910 440.2607 0.0000 0.0000 24456.7084 -36835.5657 310.7990 -61292.2741 -36656.1162 310.1578 155.5094 161.9367 352134.5370 0.5358 0.4474 PRESSURE: 46594500 403.192 144.911 -170.474 144.911 -364.934 -106.167 -170.474 -106.167 -468.998 GPRESSURE: 46594500 484.49 32.6135 -89.6662 -5.81731 -364.574 -123.801 -182.521 -130.385 -468.251 PRESSAVG: 46594500 -20.3528 -61.0882 -21.7692 -61.0882 -18.3437 -95.3706 -21.7692 -95.3706 9.18525 GPRESSAVG: 46594500 -20.7158 -60.6796 -19.8251 -61.7302 -18.9362 -96.9817 -22.841 -94.0409 9.33237 TIMING: 46594500 CPU: 76585.8, 0.00971881/step Wall: 76585.8, 0.0097188/step, 9.19372 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46594500 1856.3188 10383.2044 6854.1520 90.1590 -81307.9896 756.1292 0.0000 0.0000 24553.8294 -36814.1968 312.0333 -61368.0262 -36640.6119 310.7564 -143.5800 -116.1118 349963.4003 -9.8371 -10.1066 LDB: ============= START OF LOAD BALANCING ============== 76588 LDB: ============== END OF LOAD BALANCING =============== 76588 LDB: =============== DONE WITH MIGRATION ================ 76588 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76588.3 LDB: Largest compute 107 load 0.040566 is 12.3% of average load 0.328814 LDB: Average compute 0.012437 is 3.8% of average load 0.328814 LDB: TIME 76588.3 LOAD: AVG 0.328814 MAX 0.354935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76588.3 LOAD: AVG 0.328814 MAX 0.354935 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76588.3 LOAD: AVG 0.328814 MAX 0.347743 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76588.4 LDB: =============== DONE WITH MIGRATION ================ 76588.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46595000 -154.796 -15.9895 -243.94 -15.9895 -95.8975 -300.21 -243.94 -300.21 -495.047 GPRESSURE: 46595000 -86.8617 -174.921 -232.367 49.1053 -250.166 -275.799 -181.25 -380.392 -350.895 PRESSAVG: 46595000 -26.3789 1.85687 -0.0167465 1.85687 25.183 -31.4063 -0.0167466 -31.4063 36.3624 GPRESSAVG: 46595000 -26.0665 3.08712 -0.261633 1.40384 25.4358 -30.7985 0.807509 -29.4313 37.4027 TIMING: 46595000 CPU: 76590.6, 0.00975101/step Wall: 76590.6, 0.00975101/step, 9.22283 hours remaining, 3951.738281 MB of memory 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 1950.2589 10403.0684 6846.2794 89.9801 -81020.9048 513.8533 0.0000 0.0000 24310.2204 -36907.2442 308.9374 -61217.4646 -36734.6002 310.5668 -248.5804 -229.3074 351632.9580 11.7222 12.2574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46595000 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: 46595500 88.0284 -25.4671 -193.829 -25.4671 -112.923 -11.4574 -193.829 -11.4574 236.336 GPRESSURE: 46595500 1.79746 -21.4644 -151.695 -155.436 39.0225 179.423 -144.849 -108.347 194.882 PRESSAVG: 46595500 -14.1505 -38.53 -71.1721 -38.53 -8.78454 9.64195 -71.1721 9.64195 -7.13268 GPRESSAVG: 46595500 -14.7119 -37.7257 -71.4165 -38.1198 -8.425 10.8361 -71.9158 5.64231 -7.00104 TIMING: 46595500 CPU: 76595.5, 0.00967916/step Wall: 76595.5, 0.00967916/step, 9.15352 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46595500 1908.3482 10462.8746 6891.4346 104.1551 -81601.3475 831.6078 0.0000 0.0000 24321.7202 -37081.2070 309.0836 -61402.9272 -36905.5759 309.4222 70.4805 78.5673 349943.0624 -10.0226 -10.0460 PRESSURE: 46596000 -175.097 165.23 142.954 165.23 -23.8186 204.648 142.954 204.648 -272.283 GPRESSURE: 46596000 -254.334 102.46 205.72 334.987 59.8155 395.124 233.368 168.584 -178.864 PRESSAVG: 46596000 -8.0299 -41.9931 -43.8305 -41.9931 11.1534 -23.8814 -43.8305 -23.8814 -1.59077 GPRESSAVG: 46596000 -7.15102 -42.848 -43.5141 -41.3982 10.3641 -23.508 -46.9487 -21.6261 -1.56837 TIMING: 46596000 CPU: 76600.3, 0.00968652/step Wall: 76600.3, 0.00968652/step, 9.15914 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46596000 1916.6309 10477.3957 6956.9747 73.1772 -81402.7160 630.5438 0.0000 0.0000 24222.9096 -37125.0841 307.8279 -61347.9937 -36947.4631 309.2490 -157.0664 -124.4610 349950.0201 0.5109 0.5482 LDB: ============= START OF LOAD BALANCING ============== 76603.5 LDB: ============== END OF LOAD BALANCING =============== 76603.5 LDB: =============== DONE WITH MIGRATION ================ 76603.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76603.9 LDB: Largest compute 2614 load 0.043205 is 13.1% of average load 0.328991 LDB: Average compute 0.012482 is 3.8% of average load 0.328991 LDB: TIME 76603.9 LOAD: AVG 0.328991 MAX 0.363266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76603.9 LOAD: AVG 0.328991 MAX 0.363266 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76603.9 LOAD: AVG 0.328991 MAX 0.34836 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76603.9 LDB: =============== DONE WITH MIGRATION ================ 76603.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46596500 206.218 209.397 175.156 209.397 526.48 -18.955 175.156 -18.955 -366.591 GPRESSURE: 46596500 349.356 43.7756 55.6518 39.5094 530.649 11.5358 120.463 -148.317 -399.16 PRESSAVG: 46596500 -15.2346 -56.9516 -8.08009 -56.9516 93.7949 17.3189 -8.08009 17.3189 0.908985 GPRESSAVG: 46596500 -14.5012 -58.2708 -8.54626 -57.2421 94.3901 16.0955 -5.1593 17.0646 0.40711 TIMING: 46596500 CPU: 76605.2, 0.00973666/step Wall: 76605.2, 0.00973666/step, 9.2052 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46596500 1909.0913 10453.6525 6980.8483 107.2681 -81666.5729 728.3215 0.0000 0.0000 24177.2767 -37310.1145 307.2480 -61487.3911 -37135.8273 309.2958 122.0356 160.2819 348452.2436 26.4898 26.7653 PRESSURE: 46597000 -133.112 -103.491 547.472 -103.491 295.643 -456.3 547.472 -456.3 144.017 GPRESSURE: 46597000 -67.0471 -3.19475 520.297 -161.194 334.051 -397.864 601.072 -423.273 128.871 PRESSAVG: 46597000 38.816 -98.6945 -1.40753 -98.6945 15.206 -59.8007 -1.40753 -59.8007 4.02017 GPRESSAVG: 46597000 39.2931 -97.5526 0.576665 -97.9669 16.6226 -59.6857 -2.86836 -60.3898 4.11703 TIMING: 46597000 CPU: 76610, 0.0095747/step Wall: 76610, 0.0095747/step, 9.05075 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46597000 1929.6220 10555.6322 6912.7902 86.1383 -81633.0665 664.2486 0.0000 0.0000 24302.2287 -37182.4064 308.8359 -61484.6351 -37003.3132 308.9592 102.1828 131.9582 350071.0754 19.3474 20.0109 PRESSURE: 46597500 -659.256 -66.0781 -254.695 -66.0781 -335.626 57.9322 -254.695 57.9322 -387.901 GPRESSURE: 46597500 -594.951 -76.3959 -157.35 65.7982 -262.257 94.2827 -100.463 234.373 -375.36 PRESSAVG: 46597500 -17.6282 -27.6362 0.507083 -27.6362 -3.6309 -57.4022 0.507083 -57.4022 -4.48664 GPRESSAVG: 46597500 -18.0421 -25.9644 -0.983576 -29.2286 -3.85304 -56.3571 0.361326 -57.6964 -5.84089 TIMING: 46597500 CPU: 76614.8, 0.0096646/step Wall: 76614.8, 0.0096646/step, 9.13439 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46597500 1907.6552 10490.7019 6955.7262 86.6426 -81406.6903 588.6629 0.0000 0.0000 24438.3614 -36938.9400 310.5659 -61377.3014 -36753.1785 310.7375 -460.9278 -410.8558 350925.2214 -8.5819 -9.2453 LDB: ============= START OF LOAD BALANCING ============== 76618.9 LDB: ============== END OF LOAD BALANCING =============== 76618.9 LDB: =============== DONE WITH MIGRATION ================ 76618.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76619.3 LDB: Largest compute 2614 load 0.043940 is 13.4% of average load 0.328680 LDB: Average compute 0.012461 is 3.8% of average load 0.328680 LDB: TIME 76619.3 LOAD: AVG 0.32868 MAX 0.352054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76619.3 LOAD: AVG 0.32868 MAX 0.352054 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76619.3 LOAD: AVG 0.32868 MAX 0.347846 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76619.3 LDB: =============== DONE WITH MIGRATION ================ 76619.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46598000 -53.9848 -168.141 -299.584 -168.141 -137.321 65.2831 -299.584 65.2831 546.842 GPRESSURE: 46598000 -38.7607 -150.676 -445.581 -131.494 29.9643 -2.52358 -172.395 -26.9147 501.38 PRESSAVG: 46598000 -44.3201 -41.016 28.7947 -41.016 66.2323 -19.0047 28.7947 -19.0047 -7.95089 GPRESSAVG: 46598000 -44.1247 -43.1525 29.9016 -39.3947 66.0969 -20.8197 29.0122 -17.8126 -6.37277 TIMING: 46598000 CPU: 76619.7, 0.00971572/step Wall: 76619.7, 0.00971572/step, 9.18136 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46598000 1874.7124 10469.6819 6966.1574 103.3123 -81504.4852 750.2787 0.0000 0.0000 24536.0946 -36804.2479 311.8079 -61340.3425 -36620.8387 311.3989 118.5120 164.1945 349748.4547 4.6538 5.1998 PRESSURE: 46598500 183.392 -153.053 32.1442 -153.053 -529.052 -243.643 32.1442 -243.643 164.339 GPRESSURE: 46598500 149.685 -159.787 91.2319 -87.2254 -430.856 -194.267 -0.357984 -19.5421 106.086 PRESSAVG: 46598500 10.6844 -56.1101 -3.14804 -56.1101 33.529 -26.3889 -3.14804 -26.3889 -8.51388 GPRESSAVG: 46598500 10.9235 -54.8226 -3.24318 -56.1712 34.7808 -24.9778 -1.44108 -25.9093 -8.44977 TIMING: 46598500 CPU: 76624.5, 0.00970809/step Wall: 76624.5, 0.00970809/step, 9.1728 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46598500 1901.0521 10311.6676 6943.3283 87.9934 -81102.5421 542.4530 0.0000 0.0000 24289.7105 -37026.3372 308.6768 -61316.0476 -36849.6683 310.3702 -60.4405 -58.3616 350388.3523 11.8998 12.4182 PRESSURE: 46599000 275.802 267.379 167.848 267.379 216.486 22.9252 167.848 22.9252 280.016 GPRESSURE: 46599000 285.016 324.248 219.257 346.644 252.645 -19.9126 190.647 -10.7679 279.809 PRESSAVG: 46599000 -5.15104 -36.6785 35.7856 -36.6785 -15.0016 33.0152 35.7856 33.0152 20.0064 GPRESSAVG: 46599000 -7.19497 -36.7718 36.6531 -34.5331 -16.4126 33.3754 35.2193 33.1636 18.6548 TIMING: 46599000 CPU: 76629.3, 0.0096291/step Wall: 76629.3, 0.00962911/step, 9.09683 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46599000 1896.5838 10410.0700 6916.8025 88.8014 -81603.4835 751.3484 0.0000 0.0000 24221.2372 -37318.6403 307.8066 -61539.8775 -37145.0196 309.3549 257.4345 272.4900 347414.3508 -0.0488 -1.6509 LDB: ============= START OF LOAD BALANCING ============== 76634.4 LDB: ============== END OF LOAD BALANCING =============== 76634.4 LDB: =============== DONE WITH MIGRATION ================ 76634.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76634.8 LDB: Largest compute 2504 load 0.041840 is 12.7% of average load 0.330024 LDB: Average compute 0.012489 is 3.8% of average load 0.330024 LDB: TIME 76634.8 LOAD: AVG 0.330024 MAX 0.356697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76634.8 LOAD: AVG 0.330024 MAX 0.356697 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76634.8 LOAD: AVG 0.330024 MAX 0.348031 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76634.8 LDB: =============== DONE WITH MIGRATION ================ 76634.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46599500 -137.02 -208.28 -409.608 -208.28 -419.722 -53.6444 -409.608 -53.6444 -173.906 GPRESSURE: 46599500 -4.59382 -185.738 -357.682 -180.32 -378.682 -101.775 -337.722 -68.3106 -289.935 PRESSAVG: 46599500 57.9679 -16.2511 38.0384 -16.2511 -36.7295 7.66859 38.0384 7.66859 8.69276 GPRESSAVG: 46599500 58.8508 -18.0523 38.6908 -14.9714 -36.2498 8.64459 35.3748 6.84021 7.98026 TIMING: 46599500 CPU: 76634.2, 0.0097114/step Wall: 76634.2, 0.00971139/step, 9.17322 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46599500 1885.2066 10446.4759 6922.5913 87.3037 -81564.0079 622.2058 0.0000 0.0000 24565.7481 -37034.4765 312.1847 -61600.2246 -36859.6166 310.1911 -243.5493 -224.4037 350021.0125 9.9771 10.1937 WRITING COORDINATES TO DCD FILE AT STEP 46600000 WRITING COORDINATES TO RESTART FILE AT STEP 46600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46600000 -622.241 211.674 -374.479 211.674 512.321 -11.0439 -374.479 -11.0439 334.322 GPRESSURE: 46600000 -490.365 86.8692 -334.899 132.032 333.394 -89.2085 -200.315 105.047 420.518 PRESSAVG: 46600000 -2.1503 2.50969 60.3457 2.50969 -31.2869 -8.42553 60.3457 -8.42553 35.5274 GPRESSAVG: 46600000 -2.13478 3.26809 59.6639 1.45402 -30.5063 -8.2657 63.0149 -8.75197 36.9268 TIMING: 46600000 CPU: 76639, 0.00970252/step Wall: 76639, 0.00970252/step, 9.16349 hours remaining, 3951.738281 MB of memory 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 1928.0525 10422.2764 6925.3427 89.9901 -81710.0656 699.6554 0.0000 0.0000 24323.0116 -37321.7370 309.1000 -61644.7486 -37146.7217 310.1009 74.8006 87.8488 349881.9917 0.6967 1.4286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46600000 WRITING VELOCITIES TO RESTART FILE AT STEP 46600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46600500 38.0918 35.9972 -294.942 35.9972 3.62898 200.013 -294.942 200.013 -179.065 GPRESSURE: 46600500 136.869 -9.71539 -338.254 136.742 -224.159 277.761 -326.283 43.8811 -47.5536 PRESSAVG: 46600500 13.8095 39.2183 16.4922 39.2183 -3.13043 -61.9938 16.4922 -61.9938 -12.352 GPRESSAVG: 46600500 13.9718 38.9068 19.102 40.4819 -3.19023 -60.1066 15.37 -64.1098 -13.973 TIMING: 46600500 CPU: 76643.9, 0.00979967/step Wall: 76643.9, 0.00979967/step, 9.25388 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46600500 1939.3850 10417.9776 6976.3730 90.8765 -81137.3994 302.9307 0.0000 0.0000 24297.6504 -37112.2062 308.7777 -61409.8566 -36939.7026 309.3272 -45.7813 -44.9477 349450.2182 -0.5576 -1.0638 LDB: ============= START OF LOAD BALANCING ============== 76650 LDB: ============== END OF LOAD BALANCING =============== 76650 LDB: =============== DONE WITH MIGRATION ================ 76650 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76650.4 LDB: Largest compute 107 load 0.042912 is 12.9% of average load 0.331865 LDB: Average compute 0.012551 is 3.8% of average load 0.331865 LDB: TIME 76650.4 LOAD: AVG 0.331865 MAX 0.360321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76650.4 LOAD: AVG 0.331865 MAX 0.360321 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76650.4 LOAD: AVG 0.331865 MAX 0.350168 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76650.4 LDB: =============== DONE WITH MIGRATION ================ 76650.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46601000 157.365 53.672 -102.761 53.672 -505.696 -167.638 -102.761 -167.638 -184.5 GPRESSURE: 46601000 129.32 -63.9954 -21.5062 -7.49841 -517.515 -199.907 -115.715 -65.8811 -99.5831 PRESSAVG: 46601000 -30.7887 -6.68662 -20.8938 -6.68662 34.6758 5.58909 -20.8938 5.58909 -11.236 GPRESSAVG: 46601000 -32.2609 -8.90349 -21.137 -3.67776 36.3357 5.5547 -19.6529 7.92527 -10.5477 TIMING: 46601000 CPU: 76648.8, 0.00977407/step Wall: 76648.8, 0.00977407/step, 9.22835 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46601000 1925.7897 10474.7617 6958.9518 91.1672 -81110.1557 398.0455 0.0000 0.0000 24529.3329 -36732.1067 311.7220 -61261.4397 -36552.8880 310.9242 -177.6100 -162.5930 348180.0182 -2.4496 -2.1576 PRESSURE: 46601500 -150.646 109.465 537.464 109.465 -313.303 85.9243 537.464 85.9243 -876.317 GPRESSURE: 46601500 -225.707 301.226 449.496 203.292 -303.777 157.467 556.714 95.636 -762.103 PRESSAVG: 46601500 -14.1991 27.8269 13.8601 27.8269 -14.3969 61.8026 13.8601 61.8026 -13.4445 GPRESSAVG: 46601500 -13.1276 26.6072 12.158 26.5854 -14.2896 61.164 14.996 61.6191 -11.4523 TIMING: 46601500 CPU: 76653.7, 0.00967187/step Wall: 76653.7, 0.00967187/step, 9.13051 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46601500 1951.2842 10622.1533 6907.8633 90.0900 -81283.4433 655.5772 0.0000 0.0000 24282.4906 -36773.9847 308.5850 -61056.4753 -36591.6740 311.8877 -446.7553 -430.5288 349007.4783 -14.0135 -12.9565 PRESSURE: 46602000 256.078 187.298 -406.239 187.298 -115.369 153.201 -406.239 153.201 88.0583 GPRESSURE: 46602000 154.234 179.585 -318.941 213.498 -6.63482 70.072 -398.724 312.956 180.96 PRESSAVG: 46602000 22.1472 -15.7703 -12.6498 -15.7703 -17.5964 -41.6945 -12.6498 -41.6945 31.3023 GPRESSAVG: 46602000 21.805 -14.3839 -12.7925 -17.4179 -18.5567 -41.6007 -13.9294 -40.9074 31.4113 TIMING: 46602000 CPU: 76658.5, 0.00974723/step Wall: 76658.5, 0.00974724/step, 9.20031 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46602000 1922.8694 10574.7941 6883.9019 81.7313 -81190.5860 340.2119 0.0000 0.0000 24301.7300 -37085.3474 308.8295 -61387.0774 -36902.3856 309.9402 76.2560 109.5197 349379.0475 11.9510 11.5532 PRESSURE: 46602500 144.168 127.656 63.0782 127.656 13.8203 162.302 63.0782 162.302 -152.738 GPRESSURE: 46602500 255.905 274.683 125.8 106.29 -0.209105 27.2598 -106.71 155.132 -234.66 PRESSAVG: 46602500 -18.1477 -37.0418 29.9333 -37.0418 10.5562 9.34998 29.9333 9.34998 14.3723 GPRESSAVG: 46602500 -17.9365 -37.6376 28.2197 -34.8301 10.4956 8.98042 30.4251 9.37578 11.8448 TIMING: 46602500 CPU: 76663.4, 0.00977125/step Wall: 76663.4, 0.00977125/step, 9.22161 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46602500 1918.1450 10544.8721 6852.6538 79.8761 -81496.1905 695.8715 0.0000 0.0000 24139.9722 -37264.7998 306.7739 -61404.7720 -37096.2488 309.5461 1.7500 7.0117 350398.0195 2.2602 1.4680 LDB: ============= START OF LOAD BALANCING ============== 76665.6 LDB: ============== END OF LOAD BALANCING =============== 76665.6 LDB: =============== DONE WITH MIGRATION ================ 76665.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76666 LDB: Largest compute 107 load 0.044504 is 13.5% of average load 0.329074 LDB: Average compute 0.012443 is 3.8% of average load 0.329074 LDB: TIME 76666 LOAD: AVG 0.329074 MAX 0.354553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76666 LOAD: AVG 0.329074 MAX 0.354553 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76666 LOAD: AVG 0.329074 MAX 0.34708 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76666 LDB: =============== DONE WITH MIGRATION ================ 76666 Info: useSync: 1 useProxySync: 0 PRESSURE: 46603000 78.7053 -77.1201 -38.1709 -77.1201 329.721 57.7816 -38.1709 57.7816 409.338 GPRESSURE: 46603000 175.787 -142.911 77.0512 -15.9544 377.433 38.0201 -144.14 188.129 266.875 PRESSAVG: 46603000 19.0519 -41.2917 -1.70926 -41.2917 -49.6216 -2.50641 -1.70926 -2.50641 -23.2774 GPRESSAVG: 46603000 19.6967 -40.4739 -2.63203 -41.5823 -48.3553 -3.82115 -2.71012 -2.32813 -23.0206 TIMING: 46603000 CPU: 76668.3, 0.00968336/step Wall: 76668.3, 0.00968336/step, 9.13733 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46603000 1878.8613 10344.6222 6959.4845 91.1666 -81782.6880 728.9388 0.0000 0.0000 24541.8939 -37237.7207 311.8816 -61779.6145 -37054.3869 308.1455 272.5879 273.3647 350065.3245 -17.9490 -17.2264 PRESSURE: 46603500 -832.626 117.238 -81.4971 117.238 -319.178 331.107 -81.4971 331.107 173.542 GPRESSURE: 46603500 -648.348 120.127 30.0682 150.376 -298.383 234.12 18.9413 480.808 17.9485 PRESSAVG: 46603500 66.9196 15.912 -10.6405 15.912 -64.5436 5.07022 -10.6405 5.07022 9.09855 GPRESSAVG: 46603500 70.2763 14.9347 -10.7338 16.2652 -66.0547 3.09839 -9.79756 3.97538 9.13897 TIMING: 46603500 CPU: 76673.1, 0.00970907/step Wall: 76673.1, 0.00970907/step, 9.16024 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46603500 1884.8938 10524.6994 6888.9481 86.9518 -81616.7875 559.9097 0.0000 0.0000 24338.4772 -37332.9075 309.2965 -61671.3847 -37159.4146 310.4025 -326.0872 -309.5942 349243.3958 3.8249 4.4535 PRESSURE: 46604000 -212.972 -44.3827 516.023 -44.3827 -248.939 -194.187 516.023 -194.187 -228.092 GPRESSURE: 46604000 -106.723 -159.152 307.615 41.601 -288.979 -192.5 410.241 -166.318 -225.677 PRESSAVG: 46604000 11.8359 0.470936 -5.32271 0.470936 -6.06845 -0.73904 -5.32271 -0.73904 27.8484 GPRESSAVG: 46604000 9.97338 0.446997 -5.88262 0.956034 -5.35669 0.311962 -7.18196 0.862658 28.3063 TIMING: 46604000 CPU: 76678, 0.00973576/step Wall: 76678, 0.00973576/step, 9.18407 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46604000 1916.3977 10489.3053 6882.3732 106.6786 -81370.7076 272.3435 0.0000 0.0000 24480.5038 -37223.1056 311.1014 -61703.6094 -37044.4126 308.8135 -230.0011 -207.1263 350133.8718 11.2053 10.9743 LDB: ============= START OF LOAD BALANCING ============== 76681.2 LDB: ============== END OF LOAD BALANCING =============== 76681.2 LDB: =============== DONE WITH MIGRATION ================ 76681.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76681.5 LDB: Largest compute 2463 load 0.042490 is 12.9% of average load 0.330064 LDB: Average compute 0.012454 is 3.8% of average load 0.330064 LDB: TIME 76681.6 LOAD: AVG 0.330064 MAX 0.355847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76681.6 LOAD: AVG 0.330064 MAX 0.355847 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76681.6 LOAD: AVG 0.330064 MAX 0.349631 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76681.6 LDB: =============== DONE WITH MIGRATION ================ 76681.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46604500 338.346 372.989 156.087 372.989 215.455 196.566 156.087 196.566 289.161 GPRESSURE: 46604500 311.43 316.269 345.368 480.749 189.94 259.149 98.2247 102.536 381.455 PRESSAVG: 46604500 -19.1459 -4.60254 -13.4909 -4.60254 -0.551228 -9.92175 -13.4909 -9.92175 20.2022 GPRESSAVG: 46604500 -21.5257 -5.49771 -14.7118 -2.64581 0.409566 -9.93961 -11.9514 -7.70724 19.9309 TIMING: 46604500 CPU: 76682.9, 0.00976197/step Wall: 76682.9, 0.00976197/step, 9.20744 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46604500 1869.4278 10583.1685 6952.9176 89.7451 -81667.7470 661.5544 0.0000 0.0000 24368.6592 -37142.2743 309.6801 -61510.9336 -36958.1562 310.5331 280.9872 294.2750 349272.9729 0.1683 -0.3951 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 -256.914 -84.249 172.194 -84.249 -342.427 -157.236 172.194 -157.236 85.4006 GPRESSURE: 46605000 -410.628 -14.5567 113.141 8.28244 -111.959 -108.608 211.396 -103.216 77.9499 PRESSAVG: 46605000 9.94608 12.728 14.3829 12.728 3.96144 58.5786 14.3829 58.5786 -15.5738 GPRESSAVG: 46605000 10.2823 10.7334 14.2959 12.0857 4.66536 58.2321 14.4377 58.8045 -16.616 TIMING: 46605000 CPU: 76687.8, 0.00975376/step Wall: 76687.8, 0.00975376/step, 9.19834 hours remaining, 3951.738281 MB of memory 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 1908.0122 10406.8812 6923.2726 90.8942 -81425.3179 515.9190 0.0000 0.0000 24534.9605 -37045.3781 311.7935 -61580.3386 -36868.2081 311.0685 -171.3134 -148.2124 349276.2701 -0.5554 -0.5561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46605000 PRESSURE: 46605500 -58.3942 -96.0845 -215.185 -96.0845 515.6 -203.667 -215.185 -203.667 -278.669 GPRESSURE: 46605500 68.155 -150.518 -40.8924 -128.609 500.996 -262.97 38.781 -213.782 -269.308 PRESSAVG: 46605500 3.06096 2.6492 -9.34966 2.6492 -0.557418 -1.76303 -9.34966 -1.76303 -8.21125 GPRESSAVG: 46605500 4.32079 3.63513 -9.07872 1.0018 0.263397 0.965558 -8.80929 -0.915316 -7.67263 TIMING: 46605500 CPU: 76692.6, 0.00965139/step Wall: 76692.6, 0.00965139/step, 9.10046 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46605500 1934.0028 10622.5311 6938.5666 82.2621 -81520.0956 583.7540 0.0000 0.0000 24487.4414 -36871.5376 311.1896 -61358.9790 -36694.3862 310.5521 59.5124 99.9474 349781.4840 -1.9026 -1.0295 LDB: ============= START OF LOAD BALANCING ============== 76696.7 LDB: ============== END OF LOAD BALANCING =============== 76696.7 LDB: =============== DONE WITH MIGRATION ================ 76696.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76697.1 LDB: Largest compute 77 load 0.044055 is 13.3% of average load 0.330002 LDB: Average compute 0.012452 is 3.8% of average load 0.330002 LDB: TIME 76697.1 LOAD: AVG 0.330002 MAX 0.357413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76697.1 LOAD: AVG 0.330002 MAX 0.357413 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76697.1 LOAD: AVG 0.330002 MAX 0.349307 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76697.1 LDB: =============== DONE WITH MIGRATION ================ 76697.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46606000 -751.246 -1.64267 -137.421 -1.64267 -978.385 150.777 -137.421 150.777 -418.667 GPRESSURE: 46606000 -561.883 93.4902 -125.951 43.0563 -931.718 162.325 -298.873 213.624 -631.067 PRESSAVG: 46606000 -5.56528 1.90426 -30.781 1.90426 32.7262 51.3451 -30.781 51.3451 -26.7648 GPRESSAVG: 46606000 -5.75206 1.53424 -29.7231 4.30307 35.1233 49.5426 -32.2881 50.2521 -27.0239 TIMING: 46606000 CPU: 76697.4, 0.00971119/step Wall: 76697.4, 0.0097112/step, 9.1555 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46606000 1937.4385 10501.5145 6898.5458 84.3375 -81034.4208 274.3461 0.0000 0.0000 24427.4292 -36910.8093 310.4269 -61338.2385 -36726.7932 311.3774 -716.0992 -708.2227 350647.7832 0.1320 0.7824 PRESSURE: 46606500 501.185 -477.858 26.1575 -477.858 -55.3161 209.169 26.1575 209.169 46.7867 GPRESSURE: 46606500 574.693 -363.193 -8.70598 -359.889 -39.3548 321.67 -116.026 48.0157 49.3732 PRESSAVG: 46606500 19.5218 -2.3734 5.44803 -2.3734 -10.4184 7.78083 5.44803 7.78083 12.7534 GPRESSAVG: 46606500 20.002 -1.97146 6.24431 -4.14837 -10.5662 8.43364 5.0556 7.07373 12.6263 TIMING: 46606500 CPU: 76702.3, 0.00974475/step Wall: 76702.3, 0.00974475/step, 9.18578 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46606500 1893.1131 10617.1660 6876.1540 90.9398 -81528.0949 663.5693 0.0000 0.0000 24412.4739 -36974.6788 310.2369 -61387.1527 -36802.2354 311.2137 164.2184 194.9038 349321.0234 7.2856 7.3540 PRESSURE: 46607000 399.316 171.118 -134.932 171.118 84.4712 33.5245 -134.932 33.5245 -131.513 GPRESSURE: 46607000 391.035 189.237 -144.514 113.309 129.549 66.3413 -98.1604 -147.743 -52.3399 PRESSAVG: 46607000 9.36281 55.8042 23.0242 55.8042 19.9686 -12.1935 23.0242 -12.1935 -13.6108 GPRESSAVG: 46607000 9.52531 56.2347 23.6786 57.2612 21.2346 -12.5353 24.1384 -9.93959 -12.7721 TIMING: 46607000 CPU: 76707.1, 0.0096825/step Wall: 76707.1, 0.0096825/step, 9.12575 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46607000 1917.5165 10401.6883 6925.4318 99.0066 -81329.0062 438.3942 0.0000 0.0000 24549.4993 -36997.4696 311.9782 -61546.9689 -36810.9327 310.6371 117.4249 156.0815 349898.0266 5.2402 5.9959 LDB: ============= START OF LOAD BALANCING ============== 76712.2 LDB: ============== END OF LOAD BALANCING =============== 76712.2 LDB: =============== DONE WITH MIGRATION ================ 76712.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76712.6 LDB: Largest compute 2614 load 0.042997 is 13.0% of average load 0.331137 LDB: Average compute 0.012440 is 3.8% of average load 0.331137 LDB: TIME 76712.6 LOAD: AVG 0.331137 MAX 0.356488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76712.6 LOAD: AVG 0.331137 MAX 0.356488 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76712.6 LOAD: AVG 0.331137 MAX 0.35043 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76712.6 LDB: =============== DONE WITH MIGRATION ================ 76712.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46607500 361.309 -123.582 159.734 -123.582 210.234 23.0974 159.734 23.0974 498.504 GPRESSURE: 46607500 420.849 -124.703 252.848 -182.528 155.14 25.341 19.9705 78.1719 472.069 PRESSAVG: 46607500 -44.6069 63.2974 -33.0293 63.2974 74.3041 -4.00285 -33.0293 -4.00285 -20.0069 GPRESSAVG: 46607500 -44.3916 63.849 -34.014 64.0922 75.6081 -3.93547 -32.7759 -3.68954 -18.7025 TIMING: 46607500 CPU: 76712, 0.00970166/step Wall: 76712, 0.00970166/step, 9.14246 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46607500 1908.2367 10474.8094 6905.0649 79.0078 -81402.1420 671.4746 0.0000 0.0000 24392.8358 -36970.7127 309.9873 -61363.5484 -36794.6937 309.8273 356.6822 349.3527 350382.1118 3.2301 4.1713 PRESSURE: 46608000 -422.143 -328.942 -20.4106 -328.942 -207.732 -599.622 -20.4106 -599.622 626.91 GPRESSURE: 46608000 -304.763 -394.843 -144.133 -27.0885 -184.11 -528.983 4.79388 -449.928 538.173 PRESSAVG: 46608000 22.4737 64.2834 -31.5801 64.2834 -40.8214 -16.7691 -31.5801 -16.7691 20.4211 GPRESSAVG: 46608000 24.2197 62.0304 -32.7223 66.0069 -41.9359 -17.1286 -31.6873 -20.4084 21.8089 TIMING: 46608000 CPU: 76716.8, 0.00966481/step Wall: 76716.8, 0.00966481/step, 9.1064 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46608000 1916.9188 10670.6922 6893.5037 102.5425 -81245.8705 568.9627 0.0000 0.0000 24321.7508 -36771.4998 309.0840 -61093.2506 -36602.5966 311.0782 -0.9881 16.4335 350152.5692 0.6911 1.3642 PRESSURE: 46608500 517.981 -22.7036 -241.437 -22.7036 363.085 78.9343 -241.437 78.9343 1.91486 GPRESSURE: 46608500 502.042 60.7473 -297.573 -33.539 306.965 204.583 -270.224 157.302 178.295 PRESSAVG: 46608500 -30.8919 4.52305 -1.2849 4.52305 88.5048 16.2059 -1.2849 16.2059 10.0648 GPRESSAVG: 46608500 -29.527 2.57994 0.0852805 3.43178 88.758 17.6404 -1.03113 16.1438 10.8939 TIMING: 46608500 CPU: 76721.7, 0.00970393/step Wall: 76721.7, 0.00970393/step, 9.14191 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46608500 1871.2133 10660.7756 6911.9284 90.9469 -81224.9736 607.7460 0.0000 0.0000 24337.3209 -36745.0426 309.2818 -61082.3635 -36567.4359 311.8071 294.3270 329.1009 349186.9421 22.5592 23.3749 LDB: ============= START OF LOAD BALANCING ============== 76727.7 LDB: ============== END OF LOAD BALANCING =============== 76727.7 LDB: =============== DONE WITH MIGRATION ================ 76727.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76728.1 LDB: Largest compute 2503 load 0.042804 is 12.9% of average load 0.331207 LDB: Average compute 0.012491 is 3.8% of average load 0.331207 LDB: TIME 76728.1 LOAD: AVG 0.331207 MAX 0.35699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76728.1 LOAD: AVG 0.331207 MAX 0.35699 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76728.1 LOAD: AVG 0.331207 MAX 0.350535 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76728.1 LDB: =============== DONE WITH MIGRATION ================ 76728.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46609000 -297.804 -54.9899 111.056 -54.9899 449.259 47.0951 111.056 47.0951 -576.83 GPRESSURE: 46609000 -209.589 -115.802 65.9722 86.1294 260.163 -40.2413 -74.4072 28.3258 -445.057 PRESSAVG: 46609000 3.17566 -18.3054 -0.0924968 -18.3054 3.91174 -26.1922 -0.0924969 -26.1922 6.36401 GPRESSAVG: 46609000 3.32526 -16.5719 1.47277 -18.3169 3.6072 -27.221 0.663659 -26.6953 7.27872 TIMING: 46609000 CPU: 76726.5, 0.00972907/step Wall: 76726.5, 0.00972907/step, 9.16425 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46609000 1887.1335 10503.6292 6935.3366 81.0857 -81475.3705 547.4383 0.0000 0.0000 24354.6912 -37166.0560 309.5026 -61520.7471 -36991.6053 310.3949 -141.7915 -131.4942 350022.0514 4.4838 4.7371 PRESSURE: 46609500 193.289 238.058 255.786 238.058 -425.483 -391.382 255.786 -391.382 -264.014 GPRESSURE: 46609500 192.988 202.103 224.982 9.68857 -353.089 -575.063 297.38 -172.021 -267.265 PRESSAVG: 46609500 -51.998 -21.4013 20.9829 -21.4013 9.94617 -29.723 20.9829 -29.723 9.96809 GPRESSAVG: 46609500 -52.2948 -20.5356 20.6938 -22.5562 10.7286 -28.5115 21.8967 -27.695 8.6935 TIMING: 46609500 CPU: 76731.3, 0.0096058/step Wall: 76731.3, 0.0096058/step, 9.04679 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46609500 1945.9471 10454.8612 6960.8313 82.7081 -81399.4488 536.5620 0.0000 0.0000 24441.9049 -36976.6343 310.6109 -61418.5392 -36807.0509 310.2015 -165.4026 -142.4553 349876.2751 -10.6946 -10.9576 PRESSURE: 46610000 -97.423 82.2343 197.14 82.2343 101.856 48.4082 197.14 48.4082 -56.0952 GPRESSURE: 46610000 21.6277 9.08905 272.663 67.2515 68.2262 -73.7046 181.112 86.674 -49.5349 PRESSAVG: 46610000 -35.5752 8.16234 3.74288 8.16234 -16.5582 -14.8369 3.74288 -14.8369 7.57773 GPRESSAVG: 46610000 -36.1442 8.18946 3.73581 7.47249 -16.4857 -17.4852 1.07011 -14.8347 7.13088 TIMING: 46610000 CPU: 76736.2, 0.00966847/step Wall: 76736.2, 0.00966847/step, 9.10448 hours remaining, 3951.738281 MB of memory 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 1883.4191 10467.3688 6922.8140 93.3151 -80991.3254 423.2093 0.0000 0.0000 24557.1212 -36644.0778 312.0751 -61201.1990 -36461.0540 311.5998 -17.2206 13.4397 348629.3641 -14.8519 -15.1664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46610000 WRITING COORDINATES TO DCD FILE AT STEP 46610000 WRITING COORDINATES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46610500 -46.9859 -143.893 -311.348 -143.893 -177.916 58.505 -311.348 58.505 -60.2511 GPRESSURE: 46610500 18.5495 -21.6538 -243.826 -165.552 -130.541 -72.5865 -284.821 64.6879 -74.3537 PRESSAVG: 46610500 27.0923 49.0592 3.53681 49.0592 23.4736 -14.1796 3.53681 -14.1796 14.8027 GPRESSAVG: 46610500 25.4526 49.194 2.50417 49.469 23.4379 -15.0228 7.22999 -13.3885 16.0513 TIMING: 46610500 CPU: 76741.1, 0.00977354/step Wall: 76741.1, 0.00977354/step, 9.20206 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46610500 1883.0071 10548.2874 6936.2125 85.3709 -81312.3110 411.8427 0.0000 0.0000 24520.6571 -36926.9332 311.6117 -61447.5903 -36750.3466 311.0994 -95.0510 -62.1152 347995.0295 21.7895 21.6473 LDB: ============= START OF LOAD BALANCING ============== 76743.3 LDB: ============== END OF LOAD BALANCING =============== 76743.3 LDB: =============== DONE WITH MIGRATION ================ 76743.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76743.7 LDB: Largest compute 2504 load 0.040681 is 12.3% of average load 0.331952 LDB: Average compute 0.012530 is 3.8% of average load 0.331952 LDB: TIME 76743.7 LOAD: AVG 0.331952 MAX 0.360268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76743.7 LOAD: AVG 0.331952 MAX 0.360268 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76743.7 LOAD: AVG 0.331952 MAX 0.351466 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76743.7 LDB: =============== DONE WITH MIGRATION ================ 76743.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46611000 -427.804 314.775 -84.3727 314.775 -428.321 53.1643 -84.3727 53.1643 -165.314 GPRESSURE: 46611000 -430.733 344.779 -86.258 275.748 -405.59 33.1771 -3.0033 -56.7604 -110.309 PRESSAVG: 46611000 -26.7928 7.27674 67.6362 7.27674 85.2562 -34.0068 67.6362 -34.0068 13.5223 GPRESSAVG: 46611000 -25.9113 6.84993 66.7394 8.74771 84.4895 -32.9775 68.3409 -34.8037 12.2591 TIMING: 46611000 CPU: 76745.9, 0.00963464/step Wall: 76745.9, 0.00963463/step, 9.06994 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46611000 1816.7924 10484.9515 6878.4147 87.7504 -81182.1026 387.8491 0.0000 0.0000 24467.7034 -37058.6413 310.9388 -61526.3446 -36885.7167 310.5592 -340.4798 -315.5441 349515.7838 23.9952 23.6124 PRESSURE: 46611500 40.7268 150.618 -220.14 150.618 73.1262 -152.953 -220.14 -152.953 121.644 GPRESSURE: 46611500 143.146 151.177 -100.439 -209.782 37.323 31.7609 -189.414 -257.464 133.177 PRESSAVG: 46611500 -6.40982 21.1403 -2.30666 21.1403 14.8571 -40.742 -2.30666 -40.742 36.2657 GPRESSAVG: 46611500 -4.39465 20.0673 -1.13143 19.5467 16.6383 -39.2615 -2.59033 -39.6443 34.3152 TIMING: 46611500 CPU: 76750.7, 0.00962684/step Wall: 76750.7, 0.00962684/step, 9.06127 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46611500 1874.2042 10433.5733 6951.6801 81.7172 -81588.0608 616.8411 0.0000 0.0000 24418.9254 -37211.1194 310.3189 -61630.0448 -37029.3055 310.2112 78.4989 104.5488 348188.7091 14.9043 15.5196 PRESSURE: 46612000 -334.027 -111.316 76.0981 -111.316 315.263 202.434 76.0981 202.434 -365.503 GPRESSURE: 46612000 -194.473 -56.698 144.794 -157.584 260.49 272.231 -98.8893 130.528 -364.771 PRESSAVG: 46612000 27.1372 19.2326 -18.2813 19.2326 -0.581616 -10.1407 -18.2813 -10.1407 18.7484 GPRESSAVG: 46612000 26.1378 21.4169 -19.8149 20.9961 -0.176925 -9.86018 -18.1409 -12.0054 17.7267 TIMING: 46612000 CPU: 76755.5, 0.00967709/step Wall: 76755.5, 0.00967709/step, 9.10722 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46612000 1875.9308 10508.2865 6918.8726 101.2364 -81261.7348 349.6754 0.0000 0.0000 24397.4888 -37110.2443 310.0465 -61507.7331 -36933.2061 309.2268 -128.0891 -99.5847 348786.1629 15.1013 14.5625 LDB: ============= START OF LOAD BALANCING ============== 76758.7 LDB: ============== END OF LOAD BALANCING =============== 76758.7 LDB: =============== DONE WITH MIGRATION ================ 76758.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76759.1 LDB: Largest compute 77 load 0.042150 is 12.8% of average load 0.330210 LDB: Average compute 0.012488 is 3.8% of average load 0.330210 LDB: TIME 76759.1 LOAD: AVG 0.33021 MAX 0.367965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76759.1 LOAD: AVG 0.33021 MAX 0.367965 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76759.1 LOAD: AVG 0.33021 MAX 0.348946 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76759.1 LDB: =============== DONE WITH MIGRATION ================ 76759.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46612500 -338.249 -330.845 36.1492 -330.845 -322.634 56.4994 36.1492 56.4994 -0.808115 GPRESSURE: 46612500 -238.711 -228.754 41.2486 -295.422 -363.837 -22.2675 57.4966 40.9691 54.7266 PRESSAVG: 46612500 -18.4982 -29.7999 44.312 -29.7999 35.377 7.39132 44.312 7.39132 -0.978774 GPRESSAVG: 46612500 -17.9003 -28.7653 47.4078 -28.5438 35.0805 7.23545 45.5275 6.8781 -0.311211 TIMING: 46612500 CPU: 76760.4, 0.00970487/step Wall: 76760.4, 0.00970487/step, 9.13201 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46612500 1912.0933 10361.5944 6907.0564 102.0186 -81330.0419 494.9072 0.0000 0.0000 24603.6449 -36948.7272 312.6663 -61552.3721 -36758.7976 310.3949 -220.5636 -182.6073 349865.6330 5.3000 5.6230 PRESSURE: 46613000 -447.645 211.067 -17.7496 211.067 -331.615 -57.3139 -17.7496 -57.3139 -392.036 GPRESSURE: 46613000 -407.795 254.035 -105.082 137.806 -307.327 -15.9181 -252.794 -119.37 -344.431 PRESSAVG: 46613000 -22.909 -37.8735 48.6647 -37.8735 23.5953 -4.87121 48.6647 -4.87121 -16.4164 GPRESSAVG: 46613000 -21.0763 -37.8269 48.1477 -38.7462 23.4986 -5.57563 49.5197 -4.91276 -15.5732 TIMING: 46613000 CPU: 76765.2, 0.00966181/step Wall: 76765.2, 0.00966181/step, 9.09015 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46613000 1912.0544 10368.5738 6933.2326 100.6994 -81329.2977 417.1147 0.0000 0.0000 24490.0620 -37107.5607 311.2229 -61597.6227 -36925.6914 310.1306 -390.4321 -353.1843 350535.2403 -5.2434 -4.3837 PRESSURE: 46613500 201.394 -5.36899 4.01635 -5.36899 238.187 169.503 4.01635 169.503 377.877 GPRESSURE: 46613500 198.557 -228.665 7.71443 56.3693 331.702 36.7555 45.0521 103.095 376.368 PRESSAVG: 46613500 -29.6602 -30.8723 54.0418 -30.8723 -33.5454 -37.9624 54.0418 -37.9624 -4.65782 GPRESSAVG: 46613500 -30.3221 -32.3467 52.5473 -31.6157 -32.2576 -39.2085 54.3888 -36.239 -4.02815 TIMING: 46613500 CPU: 76770.1, 0.00968481/step Wall: 76770.1, 0.00968481/step, 9.11044 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46613500 1833.2778 10439.4128 6903.9971 91.2778 -81692.1633 807.0524 0.0000 0.0000 24612.7809 -37004.3643 312.7824 -61617.1452 -36823.6392 309.8344 272.4863 302.2093 349175.9028 -22.6211 -22.2026 LDB: ============= START OF LOAD BALANCING ============== 76774.2 LDB: ============== END OF LOAD BALANCING =============== 76774.2 LDB: =============== DONE WITH MIGRATION ================ 76774.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76774.6 LDB: Largest compute 2615 load 0.045528 is 13.8% of average load 0.330537 LDB: Average compute 0.012467 is 3.8% of average load 0.330537 LDB: TIME 76774.6 LOAD: AVG 0.330537 MAX 0.353926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76774.6 LOAD: AVG 0.330537 MAX 0.353926 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76774.6 LOAD: AVG 0.330537 MAX 0.350201 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76774.6 LDB: =============== DONE WITH MIGRATION ================ 76774.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46614000 -91.3164 -87.4406 67.5324 -87.4406 119.098 340.699 67.5324 340.699 50.4059 GPRESSURE: 46614000 -56.0531 -236.303 35.9506 -154.63 103.447 398.142 21.7329 227.157 142.554 PRESSAVG: 46614000 -51.2415 -32.7575 11.6825 -32.7575 -29.2507 -49.4956 11.6825 -49.4956 23.5865 GPRESSAVG: 46614000 -51.0207 -31.873 12.7473 -34.978 -30.3506 -47.7919 10.7456 -51.9341 24.5112 TIMING: 46614000 CPU: 76774.9, 0.00973565/step Wall: 76774.9, 0.00973565/step, 9.15692 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46614000 1881.0621 10571.8977 6967.9077 85.7838 -81365.9389 505.6228 0.0000 0.0000 24510.4894 -36843.1754 311.4825 -61353.6648 -36652.3084 311.0810 26.0627 63.3161 349778.1219 -18.9686 -18.9534 PRESSURE: 46614500 81.0493 135.72 344.556 135.72 -456.713 -193.639 344.556 -193.639 -520.357 GPRESSURE: 46614500 39.9374 327.48 400.331 -69.0014 -435.502 -235.596 290.878 -306.559 -435.76 PRESSAVG: 46614500 -7.0642 11.7506 40.964 11.7506 38.4838 -35.122 40.964 -35.122 15.1156 GPRESSAVG: 46614500 -6.31181 12.9671 42.0087 13.4395 39.6345 -35.9477 43.026 -34.0558 14.9318 TIMING: 46614500 CPU: 76779.8, 0.00973111/step Wall: 76779.8, 0.00973111/step, 9.1513 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46614500 1873.8022 10467.0927 6965.5040 97.3197 -81129.6556 501.7439 0.0000 0.0000 24442.1843 -36782.0088 310.6145 -61224.1931 -36606.8408 311.6454 -298.6736 -277.1080 350749.0225 15.5117 16.0848 PRESSURE: 46615000 69.8083 -468.158 107.136 -468.158 116.105 118.696 107.136 118.696 -150.649 GPRESSURE: 46615000 167.332 -408.173 0.79278 -505.354 168.7 126.587 187.86 145.14 -199.694 PRESSAVG: 46615000 43.9871 -1.19099 36.0322 -1.19099 6.32754 -2.99171 36.0322 -2.99171 2.15553 GPRESSAVG: 46615000 42.9092 -0.693031 36.2756 -2.08088 6.72171 -2.42762 34.6149 -1.81794 3.00375 TIMING: 46615000 CPU: 76784.6, 0.00970414/step Wall: 76784.6, 0.00970414/step, 9.12459 hours remaining, 3951.738281 MB of memory 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 1938.6143 10471.6322 6973.9495 98.5841 -81600.5547 862.6612 0.0000 0.0000 24352.1849 -36902.9285 309.4707 -61255.1133 -36740.3259 311.2106 11.7548 45.4461 351335.8090 17.4901 17.5449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46615000 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 LDB: ============= START OF LOAD BALANCING ============== 76789.7 LDB: ============== END OF LOAD BALANCING =============== 76789.7 LDB: =============== DONE WITH MIGRATION ================ 76789.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76790.1 LDB: Largest compute 2607 load 0.044903 is 13.6% of average load 0.329021 LDB: Average compute 0.012411 is 3.8% of average load 0.329021 LDB: TIME 76790.1 LOAD: AVG 0.329021 MAX 0.352214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76790.1 LOAD: AVG 0.329021 MAX 0.352214 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76790.1 LOAD: AVG 0.329021 MAX 0.348399 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76790.1 LDB: =============== DONE WITH MIGRATION ================ 76790.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46615500 161.64 40.2276 -48.5974 40.2276 -312.102 177.376 -48.5974 177.376 46.6979 GPRESSURE: 46615500 202.801 49.8977 -63.695 1.20604 -237.947 232.665 114.494 283.148 -34.924 PRESSAVG: 46615500 -4.1471 -34.1522 56.5305 -34.1522 -55.4908 -16.9019 56.5305 -16.9019 -2.4596 GPRESSAVG: 46615500 -3.074 -31.8566 56.7597 -34.017 -55.6782 -17.9855 56.5321 -15.469 -2.25381 TIMING: 46615500 CPU: 76789.5, 0.00967423/step Wall: 76789.5, 0.00967423/step, 9.09512 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46615500 1890.0856 10449.8885 6947.8799 95.7400 -81638.8780 773.4830 0.0000 0.0000 24509.2985 -36972.5026 311.4674 -61481.8011 -36788.9088 310.1206 -34.5879 -23.3567 351991.0189 -20.6992 -20.3353 PRESSURE: 46616000 -374.234 -149.528 -238.689 -149.528 -125.81 -149.041 -238.689 -149.041 542.107 GPRESSURE: 46616000 -330.557 -254.78 -242.66 -55.5634 -149.044 -79.9716 -279.924 -152.528 508.786 PRESSAVG: 46616000 31.8477 -17.7882 27.0011 -17.7882 5.98162 1.14054 27.0011 1.14054 -3.21983 GPRESSAVG: 46616000 32.6485 -18.1128 26.7786 -17.1877 6.36873 0.364241 26.8497 -0.128705 -2.66817 TIMING: 46616000 CPU: 76794.3, 0.00971637/step Wall: 76794.3, 0.00971637/step, 9.13339 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46616000 1944.5562 10380.5325 6960.6407 81.6532 -81418.2975 559.0141 0.0000 0.0000 24545.6230 -36946.2778 311.9290 -61491.9008 -36760.2833 311.0143 14.0210 9.7287 351346.2939 11.5365 12.1164 PRESSURE: 46616500 -140.637 20.4092 221.759 20.4092 89.056 442.817 221.759 442.817 237.133 GPRESSURE: 46616500 47.2317 -154.725 123.35 118.324 191.268 365.216 328.087 371.809 15.6674 PRESSAVG: 46616500 1.19697 -27.5297 72.3557 -27.5297 -9.10489 -27.3826 72.3557 -27.3826 12.5166 GPRESSAVG: 46616500 1.04922 -25.5236 72.0766 -29.1125 -7.91438 -27.1834 71.261 -24.3698 13.2313 TIMING: 46616500 CPU: 76799.2, 0.00974865/step Wall: 76799.2, 0.00974865/step, 9.16237 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46616500 1908.5670 10454.8392 6951.8368 98.6417 -81438.3376 615.0852 0.0000 0.0000 24657.5462 -36751.8216 313.3513 -61409.3678 -36559.8071 311.1916 61.8504 84.7223 349665.9663 1.5362 2.1221 LDB: ============= START OF LOAD BALANCING ============== 76805.3 LDB: ============== END OF LOAD BALANCING =============== 76805.3 LDB: =============== DONE WITH MIGRATION ================ 76805.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76805.7 LDB: Largest compute 2503 load 0.045438 is 13.8% of average load 0.328768 LDB: Average compute 0.012442 is 3.8% of average load 0.328768 LDB: TIME 76805.7 LOAD: AVG 0.328768 MAX 0.354117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76805.7 LOAD: AVG 0.328768 MAX 0.354117 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76805.7 LOAD: AVG 0.328768 MAX 0.34814 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76805.7 LDB: =============== DONE WITH MIGRATION ================ 76805.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46617000 -106.256 -68.6507 265.333 -68.6507 420.302 12.6406 265.333 12.6406 32.3318 GPRESSURE: 46617000 29.6291 64.5024 289.773 -76.9581 382.752 195.499 165.25 1.70381 14.0531 PRESSAVG: 46617000 33.4381 -45.5364 31.7461 -45.5364 -33.7341 18.9836 31.7461 18.9836 18.7641 GPRESSAVG: 46617000 33.2862 -45.9374 31.0991 -44.3242 -33.6077 18.8866 30.0202 17.3659 17.7372 TIMING: 46617000 CPU: 76804.1, 0.00976076/step Wall: 76804.1, 0.00976076/step, 9.1724 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46617000 1936.2650 10470.2213 6978.7530 78.1585 -81568.0473 688.6216 0.0000 0.0000 24458.8539 -36957.1738 310.8263 -61416.0277 -36780.5252 310.6871 115.4592 142.1446 351195.6419 6.1560 5.8052 PRESSURE: 46617500 -13.4746 -50.8982 -227.52 -50.8982 -234.328 -9.50607 -227.52 -9.50607 -257.129 GPRESSURE: 46617500 -62.0369 -117.374 -230.115 -113.287 -220.247 130.762 -96.2412 41.0601 -231.824 PRESSAVG: 46617500 -68.7354 -1.86997 -30.6874 -1.86997 62.5832 22.9277 -30.6874 22.9277 -10.6218 GPRESSAVG: 46617500 -66.2417 -2.76431 -28.5476 -0.579125 62.6458 25.4025 -29.6921 22.0049 -11.0604 TIMING: 46617500 CPU: 76809, 0.00977428/step Wall: 76809, 0.00977428/step, 9.18375 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46617500 1924.7067 10365.7658 6893.0965 89.2697 -81419.2919 519.0283 0.0000 0.0000 24521.4298 -37105.9952 311.6215 -61627.4249 -36913.8643 310.1088 -168.3108 -171.3692 351072.8960 -5.5914 -4.8854 PRESSURE: 46618000 -0.122295 -103.763 79.968 -103.763 332.964 106.341 79.968 106.341 -376.701 GPRESSURE: 46618000 -11.9172 -208.164 182.894 -72.2822 201.871 30.3827 71.5346 246.124 -187.566 PRESSAVG: 46618000 14.0928 -25.3451 -21.5522 -25.3451 41.9434 35.105 -21.5522 35.105 -3.60283 GPRESSAVG: 46618000 14.6306 -25.7223 -23.0922 -28.0538 42.5762 35.3499 -21.4419 36.9956 -3.96549 TIMING: 46618000 CPU: 76813.9, 0.0097981/step Wall: 76813.9, 0.0097981/step, 9.20477 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46618000 1957.0719 10563.6257 6937.9650 92.6081 -81587.5280 836.7964 0.0000 0.0000 24508.0531 -36691.4079 311.4515 -61199.4609 -36510.0299 311.5088 -14.6200 0.7960 349474.8310 17.4778 17.7471 PRESSURE: 46618500 -91.5474 21.6009 63.8348 21.6009 -323.813 109.676 63.8348 109.676 89.9291 GPRESSURE: 46618500 -47.5926 -93.8755 13.187 -36.4599 -273.547 68.9598 60.3147 106.336 69.3108 PRESSAVG: 46618500 5.57042 -34.0375 -3.54768 -34.0375 -27.8332 60.6098 -3.54768 60.6098 8.825 GPRESSAVG: 46618500 2.96671 -33.932 -4.10009 -33.2718 -24.7843 60.3501 -2.94778 60.6317 9.21381 TIMING: 46618500 CPU: 76818.8, 0.00976147/step Wall: 76818.8, 0.00976147/step, 9.169 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46618500 1950.0547 10568.3480 6907.7050 93.3174 -81228.8850 469.6594 0.0000 0.0000 24296.6796 -36943.1208 308.7654 -61239.8004 -36771.4431 310.9276 -108.4772 -83.9430 349482.9685 -4.4793 -4.2013 LDB: ============= START OF LOAD BALANCING ============== 76821 LDB: ============== END OF LOAD BALANCING =============== 76821 LDB: =============== DONE WITH MIGRATION ================ 76821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76821.3 LDB: Largest compute 2503 load 0.043977 is 13.3% of average load 0.329911 LDB: Average compute 0.012497 is 3.8% of average load 0.329911 LDB: TIME 76821.3 LOAD: AVG 0.329911 MAX 0.353821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76821.3 LOAD: AVG 0.329911 MAX 0.353821 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76821.3 LOAD: AVG 0.329911 MAX 0.348844 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76821.4 LDB: =============== DONE WITH MIGRATION ================ 76821.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46619000 39.9232 -239.263 -21.4979 -239.263 290.286 -39.1073 -21.4979 -39.1073 103.54 GPRESSURE: 46619000 27.0774 -348.299 -36.1362 -157.341 290.915 -14.4956 80.9987 17.0958 205.547 PRESSAVG: 46619000 24.7294 -48.6695 44.0958 -48.6695 23.6078 -26.0539 44.0958 -26.0539 -11.125 GPRESSAVG: 46619000 25.7546 -47.9915 45.7585 -47.2565 24.3474 -26.37 42.9981 -24.1685 -10.4779 TIMING: 46619000 CPU: 76823.7, 0.00977036/step Wall: 76823.7, 0.00977036/step, 9.176 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46619000 1926.3943 10435.5652 6928.5925 96.8215 -81219.6832 466.5031 0.0000 0.0000 24438.2877 -36927.5187 310.5649 -61365.8064 -36743.2701 311.2867 144.5830 174.5130 350489.6930 12.4041 13.2080 PRESSURE: 46619500 322.726 16.4253 17.719 16.4253 68.5687 173.203 17.719 173.203 16.3008 GPRESSURE: 46619500 445.483 -63.1772 -17.3591 -304.763 33.238 85.3279 -115.848 127.639 -67.3297 PRESSAVG: 46619500 -20.6571 1.29927 84.568 1.29927 48.4884 0.181482 84.568 0.181482 -12.7468 GPRESSAVG: 46619500 -20.7481 1.15247 84.7569 1.99526 47.25 2.0602 84.0615 0.884871 -12.1818 TIMING: 46619500 CPU: 76828.5, 0.00965931/step Wall: 76828.5, 0.00965931/step, 9.07036 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46619500 1911.1606 10421.7816 6914.5084 91.1350 -81357.7063 579.1656 0.0000 0.0000 24433.0453 -37006.9098 310.4983 -61439.9552 -36825.9566 310.8620 135.8652 137.1304 348766.3911 5.0282 4.7734 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 -669.328 -67.9709 -139.3 -67.9709 -265.699 -80.6098 -139.3 -80.6098 177.888 GPRESSURE: 46620000 -538.1 -11.9182 -42.2327 -68.7836 -417.568 -150.242 -205.367 14.5608 344.772 PRESSAVG: 46620000 -67.7774 -59.4622 -20.5981 -59.4622 55.3172 26.2944 -20.5981 26.2944 -20.577 GPRESSAVG: 46620000 -69.172 -59.1481 -21.4385 -58.748 55.1798 29.5236 -20.2202 26.8854 -20.9169 TIMING: 46620000 CPU: 76833.3, 0.00971888/step Wall: 76833.3, 0.00971888/step, 9.12495 hours remaining, 3951.738281 MB of memory 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 1942.0207 10449.2493 6885.7951 82.9915 -81374.8514 487.6797 0.0000 0.0000 24327.5090 -37199.6061 309.1572 -61527.1151 -37019.2396 309.7050 -252.3797 -203.6321 350417.0342 -11.0124 -11.6364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46620000 LDB: ============= START OF LOAD BALANCING ============== 76836.5 LDB: ============== END OF LOAD BALANCING =============== 76836.5 LDB: =============== DONE WITH MIGRATION ================ 76836.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76836.9 LDB: Largest compute 2463 load 0.043395 is 13.2% of average load 0.329188 LDB: Average compute 0.012439 is 3.8% of average load 0.329188 LDB: TIME 76836.9 LOAD: AVG 0.329188 MAX 0.351125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76836.9 LOAD: AVG 0.329188 MAX 0.351125 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76836.9 LOAD: AVG 0.329188 MAX 0.34754 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76836.9 LDB: =============== DONE WITH MIGRATION ================ 76836.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46620500 -185.663 224.439 179.307 224.439 353.838 343.117 179.307 343.117 380.595 GPRESSURE: 46620500 -19.6675 239.508 -91.6226 129.839 345.021 325.5 137.757 203.636 308.273 PRESSAVG: 46620500 -19.199 -9.96845 60.9518 -9.96845 -3.2886 -11.8208 60.9518 -11.8208 19.2115 GPRESSAVG: 46620500 -18.4522 -8.69637 59.8144 -11.2403 -2.4029 -12.639 58.9603 -11.0606 19.2364 TIMING: 46620500 CPU: 76838.2, 0.0097359/step Wall: 76838.2, 0.0097359/step, 9.13957 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46620500 1905.9786 10393.1470 6895.8772 92.5331 -81830.1140 868.9456 0.0000 0.0000 24360.2566 -37313.3759 309.5733 -61673.6325 -37146.4154 309.3425 182.9231 211.2088 349831.4559 -1.0920 -0.5396 PRESSURE: 46621000 -206.841 -112.898 -218.344 -112.898 139.352 -144.88 -218.344 -144.88 -27.5492 GPRESSURE: 46621000 -284.911 -9.55633 -197.585 167.733 145.756 -81.4426 -245.023 -90.1984 107.27 PRESSAVG: 46621000 -10.7945 -38.692 -20.4683 -38.692 -15.819 -68.7308 -20.4683 -68.7308 -17.8323 GPRESSAVG: 46621000 -9.14916 -38.8695 -20.1636 -38.9364 -15.0657 -69.9547 -18.4387 -66.0741 -20.4363 TIMING: 46621000 CPU: 76843, 0.00962523/step Wall: 76843, 0.00962523/step, 9.03435 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46621000 1865.8377 10407.9341 6932.5487 91.7439 -81808.4682 766.3268 0.0000 0.0000 24100.0709 -37644.0060 306.2668 -61744.0770 -37472.6169 308.7409 -31.6794 -10.6281 350263.1919 -14.8153 -14.8837 PRESSURE: 46621500 -800.989 -20.0046 -156.615 -20.0046 192.108 -110.839 -156.615 -110.839 -41.2613 GPRESSURE: 46621500 -702.876 229.809 -14.4292 -29.0872 113.843 -126.595 -173.433 -40.8744 -61.4137 PRESSAVG: 46621500 -47.1366 9.43634 -43.2739 9.43634 -33.8414 24.0393 -43.2739 24.0393 -19.1274 GPRESSAVG: 46621500 -49.2979 8.63244 -43.1886 9.17418 -32.9692 24.4379 -43.0895 23.2554 -20.2828 TIMING: 46621500 CPU: 76847.8, 0.00959111/step Wall: 76847.8, 0.00959111/step, 9.00099 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46621500 1823.6703 10457.8727 6918.3335 86.3106 -81446.2304 448.9754 0.0000 0.0000 24159.4232 -37551.6446 307.0211 -61711.0679 -37372.6912 307.8127 -216.7142 -216.8157 350405.8720 -33.3685 -34.1833 LDB: ============= START OF LOAD BALANCING ============== 76852 LDB: ============== END OF LOAD BALANCING =============== 76852 LDB: =============== DONE WITH MIGRATION ================ 76852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76852.3 LDB: Largest compute 2503 load 0.046046 is 13.9% of average load 0.330840 LDB: Average compute 0.012466 is 3.8% of average load 0.330840 LDB: TIME 76852.4 LOAD: AVG 0.33084 MAX 0.354129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76852.4 LOAD: AVG 0.33084 MAX 0.354129 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76852.4 LOAD: AVG 0.33084 MAX 0.350224 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76852.4 LDB: =============== DONE WITH MIGRATION ================ 76852.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46622000 151.235 -74.2347 223.252 -74.2347 -105.093 31.9587 223.252 31.9587 79.2044 GPRESSURE: 46622000 187.804 107.774 185.064 -88.8963 -37.5222 -104.559 223.787 116.594 26.3919 PRESSAVG: 46622000 -14.7538 -23.4773 -23.0908 -23.4773 2.80164 -10.9573 -23.0908 -10.9573 39.9193 GPRESSAVG: 46622000 -13.0117 -22.2569 -23.3425 -20.9416 3.22598 -10.1095 -22.3502 -11.1435 38.0362 TIMING: 46622000 CPU: 76852.7, 0.00977751/step Wall: 76852.7, 0.00977751/step, 9.17457 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46622000 1890.4152 10434.2352 6973.6095 102.9107 -81729.5927 707.3071 0.0000 0.0000 24600.4267 -37020.6884 312.6254 -61621.1151 -36844.6476 309.9103 41.7822 58.8913 349682.2441 9.3224 9.4168 PRESSURE: 46622500 220.029 146.377 -44.116 146.377 -14.7992 182.495 -44.116 182.495 5.44833 GPRESSURE: 46622500 277.074 164.41 -249.972 269.119 80.7444 140.07 -115.079 229.845 -30.4848 PRESSAVG: 46622500 -7.28995 6.38067 -31.9363 6.38067 24.6634 64.0934 -31.9363 64.0934 22.4285 GPRESSAVG: 46622500 -7.73205 6.62462 -29.7402 6.05692 24.571 63.4768 -32.8989 65.4825 23.0321 TIMING: 46622500 CPU: 76857.5, 0.00965851/step Wall: 76857.5, 0.0096585/step, 9.06155 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46622500 1955.9616 10423.2984 6914.8509 103.9720 -81309.6329 453.0417 0.0000 0.0000 24366.0143 -37092.4940 309.6465 -61458.5083 -36914.5999 310.7515 70.2261 109.1111 350719.0356 13.2673 13.2904 PRESSURE: 46623000 -40.8378 390.691 -207.207 390.691 208.264 -285.25 -207.207 -285.25 -371.414 GPRESSURE: 46623000 -14.8783 193.798 -237.882 375.28 113.77 -317.517 -257.553 -352.505 -234.316 PRESSAVG: 46623000 -16.7765 31.4913 -28.8961 31.4913 25.4705 6.36298 -28.8961 6.36298 -1.85949 GPRESSAVG: 46623000 -18.8714 30.8125 -28.5656 30.7006 23.8343 6.04034 -29.1174 6.64122 -1.33709 TIMING: 46623000 CPU: 76862.4, 0.00970674/step Wall: 76862.4, 0.00970674/step, 9.10546 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46623000 1981.2700 10514.0283 6938.6622 86.1077 -81548.8337 578.9455 0.0000 0.0000 24484.9291 -36964.8908 311.1577 -61449.8200 -36770.9098 311.6893 -67.9960 -45.1417 349821.6020 2.2782 1.2086 LDB: ============= START OF LOAD BALANCING ============== 76867.5 LDB: ============== END OF LOAD BALANCING =============== 76867.5 LDB: =============== DONE WITH MIGRATION ================ 76867.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76867.9 LDB: Largest compute 95 load 0.045890 is 13.9% of average load 0.329824 LDB: Average compute 0.012438 is 3.8% of average load 0.329824 LDB: TIME 76867.9 LOAD: AVG 0.329824 MAX 0.358606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76867.9 LOAD: AVG 0.329824 MAX 0.358606 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76867.9 LOAD: AVG 0.329824 MAX 0.349002 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76867.9 LDB: =============== DONE WITH MIGRATION ================ 76867.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46623500 -31.3986 -91.4732 -198.49 -91.4732 367.314 185.228 -198.49 185.228 412.066 GPRESSURE: 46623500 69.3203 -83.8879 -172.901 -70.2767 406.916 167.906 -197.691 47.671 399.597 PRESSAVG: 46623500 -59.4054 49.4977 27.587 49.4977 4.26696 10.3917 27.587 10.3917 30.8417 GPRESSAVG: 46623500 -59.1844 48.7717 27.0352 49.6071 2.66844 10.9149 27.5962 10.2812 30.4948 TIMING: 46623500 CPU: 76867.3, 0.00972507/step Wall: 76867.3, 0.00972507/step, 9.12131 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46623500 1926.4638 10611.1442 6908.7410 93.7515 -81586.1043 696.4982 0.0000 0.0000 24346.3826 -37003.1231 309.3970 -61349.5056 -36828.2748 310.3776 249.3271 291.9446 350585.1363 -8.0989 -8.6737 PRESSURE: 46624000 -313.517 -20.1797 206.415 -20.1797 -605.828 316.009 206.415 316.009 -248.426 GPRESSURE: 46624000 -293.701 -216.314 31.631 -3.72524 -550.839 150.034 58.5427 255.873 -305.515 PRESSAVG: 46624000 30.7102 -43.7239 -41.802 -43.7239 41.7174 -26.6088 -41.802 -26.6088 -22.8842 GPRESSAVG: 46624000 31.1557 -43.6122 -41.9208 -43.7234 43.5175 -24.845 -43.4749 -27.7738 -24.2354 TIMING: 46624000 CPU: 76872.1, 0.00976054/step Wall: 76872.1, 0.00976054/step, 9.15322 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46624000 1960.2037 10267.0503 6870.9798 84.4452 -81877.6731 694.8465 0.0000 0.0000 24451.2303 -37548.9174 310.7294 -62000.1477 -37356.2720 309.3586 -389.2570 -383.3516 348976.5581 16.5145 16.8126 PRESSURE: 46624500 -696.014 -175.272 -78.0554 -175.272 -483.219 171.513 -78.0554 171.513 -307.978 GPRESSURE: 46624500 -663.049 -154.313 -37.0632 -1.99823 -400.466 130.285 -172.303 284.286 -419.013 PRESSAVG: 46624500 36.3273 -25.173 -38.3154 -25.173 -20.8698 -53.9401 -38.3154 -53.9401 -32.072 GPRESSAVG: 46624500 38.5288 -24.6303 -37.8676 -23.7865 -21.3647 -55.4246 -37.8609 -54.5436 -32.3316 TIMING: 46624500 CPU: 76877, 0.00969884/step Wall: 76877, 0.00969884/step, 9.09401 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46624500 1943.4454 10601.9609 6840.9420 85.6425 -81330.2119 410.5031 0.0000 0.0000 24344.1508 -37103.5672 309.3686 -61447.7180 -36938.7003 309.4262 -495.7367 -494.1759 350406.2414 -5.5382 -5.0558 LDB: ============= START OF LOAD BALANCING ============== 76883.1 LDB: ============== END OF LOAD BALANCING =============== 76883.1 LDB: =============== DONE WITH MIGRATION ================ 76883.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76883.5 LDB: Largest compute 2504 load 0.042839 is 13.0% of average load 0.329856 LDB: Average compute 0.012473 is 3.8% of average load 0.329856 LDB: TIME 76883.5 LOAD: AVG 0.329856 MAX 0.354992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76883.5 LOAD: AVG 0.329856 MAX 0.354992 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76883.5 LOAD: AVG 0.329856 MAX 0.34915 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76883.5 LDB: =============== DONE WITH MIGRATION ================ 76883.5 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 -317.072 220.705 -257.756 220.705 291.322 -30.8958 -257.756 -30.8958 38.7225 GPRESSURE: 46625000 -271.978 231.533 -28.5557 45.7647 225.606 31.5453 -243.231 13.0395 166.793 PRESSAVG: 46625000 15.7177 -20.489 10.4991 -20.489 -42.5477 -53.0872 10.4991 -53.0872 -0.154332 GPRESSAVG: 46625000 15.8416 -19.5921 12.8559 -19.0469 -43.478 -52.2453 10.0778 -53.6292 0.887649 TIMING: 46625000 CPU: 76881.9, 0.00978463/step Wall: 76881.9, 0.00978463/step, 9.17309 hours remaining, 3951.738281 MB of memory 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 1920.1419 10478.7462 6859.9809 102.4061 -81098.7740 458.5641 0.0000 0.0000 24362.9903 -36915.9447 309.6081 -61278.9349 -36731.9994 310.2967 4.3243 40.1404 351582.9715 -8.9948 -8.9163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46625000 PRESSURE: 46625500 -869.638 -100.772 74.4271 -100.772 -658.568 -25.2587 74.4271 -25.2587 -54.1276 GPRESSURE: 46625500 -791.514 84.0741 178.605 28.3364 -494.319 -24.292 126.783 -162.645 -221.313 PRESSAVG: 46625500 50.8187 -42.2592 103.143 -42.2592 27.6977 29.3785 103.143 29.3785 -15.6105 GPRESSAVG: 46625500 50.6504 -40.2066 103.14 -43.0986 28.8762 29.7494 102.064 29.5617 -15.1725 TIMING: 46625500 CPU: 76886.7, 0.00973107/step Wall: 76886.7, 0.00973107/step, 9.12153 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46625500 1905.2659 10415.3325 6909.3977 104.5820 -81313.1563 339.7561 0.0000 0.0000 24375.2651 -37263.5571 309.7640 -61638.8222 -37089.0705 310.2536 -527.4445 -502.3819 349305.4815 20.9687 21.4514 PRESSURE: 46626000 -191.635 139.129 141.009 139.129 60.796 18.991 141.009 18.991 200.641 GPRESSURE: 46626000 -195.437 191.286 48.1479 72.3596 184.77 74.7831 101.154 -42.9878 99.0687 PRESSAVG: 46626000 15.7118 -26.8651 43.3154 -26.8651 -43.0632 -55.5706 43.3154 -55.5706 -28.8954 GPRESSAVG: 46626000 16.7043 -26.3519 42.5099 -27.8425 -41.7734 -56.0137 43.0811 -51.8686 -27.9815 TIMING: 46626000 CPU: 76891.6, 0.00973182/step Wall: 76891.6, 0.00973182/step, 9.12088 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46626000 1950.3787 10435.3876 6902.6337 82.8596 -81670.8479 653.1123 0.0000 0.0000 24487.5128 -37158.9634 311.1905 -61646.4761 -36986.5873 309.5914 23.2674 29.4673 348981.7131 -18.7489 -17.6836 PRESSURE: 46626500 463.251 129.454 269.753 129.454 -112.482 -279.147 269.753 -279.147 -5.89711 GPRESSURE: 46626500 452.37 199.357 328.208 -173.781 -19.3993 -146.44 319.607 -291.216 -21.5643 PRESSAVG: 46626500 1.75599 -15.1863 13.7683 -15.1863 -31.0916 -40.743 13.7683 -40.743 18.8014 GPRESSAVG: 46626500 1.57782 -15.5259 14.06 -16.5765 -30.5224 -40.8869 13.5583 -40.6937 19.1676 TIMING: 46626500 CPU: 76896.5, 0.00971808/step Wall: 76896.5, 0.00971808/step, 9.10665 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46626500 1954.1444 10398.1054 6865.1195 102.8370 -81571.8576 713.3294 0.0000 0.0000 24336.5409 -37201.7809 309.2719 -61538.3218 -37020.3814 310.3422 114.9572 137.1355 350121.9517 -3.5114 -3.2590 LDB: ============= START OF LOAD BALANCING ============== 76898.7 LDB: ============== END OF LOAD BALANCING =============== 76898.7 LDB: =============== DONE WITH MIGRATION ================ 76898.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76899.1 LDB: Largest compute 2504 load 0.041698 is 12.6% of average load 0.330761 LDB: Average compute 0.012495 is 3.8% of average load 0.330761 LDB: TIME 76899.1 LOAD: AVG 0.330761 MAX 0.35148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76899.1 LOAD: AVG 0.330761 MAX 0.35148 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76899.1 LOAD: AVG 0.330761 MAX 0.350219 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76899.1 LDB: =============== DONE WITH MIGRATION ================ 76899.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46627000 -6.15238 -428.392 454.62 -428.392 381.423 245.944 454.62 245.944 581.58 GPRESSURE: 46627000 -37.2347 -360.188 243.656 -228.779 382.867 397.062 377.771 153.316 600.231 PRESSAVG: 46627000 5.02829 73.0666 -3.0745 73.0666 -6.21888 5.11152 -3.0745 5.11152 -11.4674 GPRESSAVG: 46627000 8.10897 72.3346 -2.06216 74.7232 -7.9376 4.82078 -3.50074 5.04713 -11.8203 TIMING: 46627000 CPU: 76901.4, 0.00980785/step Wall: 76901.4, 0.00980785/step, 9.18941 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46627000 1927.3916 10417.2741 6882.2127 91.1255 -81537.7761 642.7347 0.0000 0.0000 24451.3324 -37125.7051 310.7307 -61577.0375 -36947.7526 310.1592 318.9503 315.2878 349207.3333 -4.2193 -3.8830 PRESSURE: 46627500 442.372 -5.93153 125.494 -5.93153 347.105 128.418 125.494 128.418 140.11 GPRESSURE: 46627500 479.02 95.6664 147.656 74.0725 164.116 113.098 204.406 67.9241 266.179 PRESSAVG: 46627500 31.7217 44.0541 -24.2508 44.0541 -18.6694 49.3111 -24.2508 49.3111 12.129 GPRESSAVG: 46627500 30.7013 43.1448 -24.4221 46.0825 -18.2889 49.7521 -22.7025 50.4141 11.8449 TIMING: 46627500 CPU: 76906.3, 0.00980464/step Wall: 76906.3, 0.00980464/step, 9.18504 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46627500 1903.6654 10458.5857 6896.9968 93.7497 -81646.6864 749.7246 0.0000 0.0000 24486.4472 -37057.5171 311.1770 -61543.9643 -36878.1737 310.6731 309.8626 303.1050 347890.0272 8.3938 8.0858 PRESSURE: 46628000 -117.217 -83.4652 155.459 -83.4652 -257.708 -136.344 155.459 -136.344 -18.1966 GPRESSURE: 46628000 -200.753 -49.9852 61.7472 -115.102 -122.84 -215.952 158.426 84.1312 75.7822 PRESSAVG: 46628000 3.67404 23.9166 17.575 23.9166 16.5197 68.1468 17.575 68.1468 -24.3081 GPRESSAVG: 46628000 3.41217 24.8393 17.2349 25.7414 17.2083 66.4175 17.8271 69.9181 -24.6285 TIMING: 46628000 CPU: 76911.2, 0.00976494/step Wall: 76911.2, 0.00976494/step, 9.14649 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46628000 1882.0013 10490.2050 6896.6797 83.1239 -81265.7583 334.7736 0.0000 0.0000 24459.6838 -37119.2910 310.8368 -61578.9747 -36940.0141 310.0473 -131.0404 -82.6035 349015.4159 -1.3715 -1.3360 LDB: ============= START OF LOAD BALANCING ============== 76914.3 LDB: ============== END OF LOAD BALANCING =============== 76914.3 LDB: =============== DONE WITH MIGRATION ================ 76914.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76914.7 LDB: Largest compute 2504 load 0.043940 is 13.3% of average load 0.331572 LDB: Average compute 0.012524 is 3.8% of average load 0.331572 LDB: TIME 76914.7 LOAD: AVG 0.331572 MAX 0.364649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76914.7 LOAD: AVG 0.331572 MAX 0.364649 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76914.7 LOAD: AVG 0.331572 MAX 0.350338 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76914.7 LDB: =============== DONE WITH MIGRATION ================ 76914.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46628500 -600.341 -226.663 -248.547 -226.663 -360.323 106.313 -248.547 106.313 -671.896 GPRESSURE: 46628500 -504.625 -234.179 -263.73 -258.193 -433.971 -69.5193 23.7914 -38.7566 -698.653 PRESSAVG: 46628500 -18.5447 -31.13 -7.76204 -31.13 39.4258 63.5273 -7.76204 63.5273 7.26642 GPRESSAVG: 46628500 -19.2886 -33.0674 -8.31794 -29.992 38.8914 62.9914 -5.11696 62.3556 7.20474 TIMING: 46628500 CPU: 76916, 0.00978046/step Wall: 76916, 0.00978046/step, 9.15967 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46628500 1865.0552 10580.6819 6913.8658 91.5521 -81551.1719 438.3780 0.0000 0.0000 24477.3157 -37184.3231 311.0609 -61661.6388 -37008.9513 310.6054 -544.1867 -545.7499 349575.0626 9.3825 8.9358 PRESSURE: 46629000 -643.874 326.149 167.461 326.149 -308.855 -101.553 167.461 -101.553 243.655 GPRESSURE: 46629000 -538.342 167.609 87.8446 131.377 -303.376 -134.852 153.386 -127.754 168.951 PRESSAVG: 46629000 9.6044 38.3659 -12.3061 38.3659 -4.89919 -25.4464 -12.3061 -25.4464 10.4853 GPRESSAVG: 46629000 10.5159 37.8763 -11.8725 37.5055 -4.69257 -23.9866 -10.886 -25.5252 8.96743 TIMING: 46629000 CPU: 76920.9, 0.00971074/step Wall: 76920.9, 0.00971074/step, 9.09303 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46629000 1953.7137 10534.6356 6893.7843 81.3141 -81448.2356 574.3808 0.0000 0.0000 24322.5898 -37087.8173 309.0946 -61410.4071 -36919.2543 310.5696 -236.3582 -224.2557 351045.6591 5.0635 4.9303 PRESSURE: 46629500 -43.558 1.48844 -257.254 1.48844 -64.6033 547.449 -257.254 547.449 -84.8058 GPRESSURE: 46629500 -117.113 41.2518 -231.368 208.36 31.5034 450.227 -374.73 456.314 -80.9241 PRESSAVG: 46629500 -37.7467 -1.67534 32.4978 -1.67534 -49.2007 -41.726 32.4978 -41.726 13.0544 GPRESSAVG: 46629500 -39.567 -2.23951 31.2084 -0.610504 -48.8942 -43.1715 33.4323 -39.9433 13.2928 TIMING: 46629500 CPU: 76925.7, 0.00969868/step Wall: 76925.7, 0.00969868/step, 9.08039 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46629500 1922.2205 10593.3250 6913.6877 100.9775 -81555.3479 607.5427 0.0000 0.0000 24389.7367 -37027.8577 309.9479 -61417.5944 -36844.0588 310.5112 -64.3224 -55.5113 349560.9898 -24.6310 -25.0562 LDB: ============= START OF LOAD BALANCING ============== 76929.9 LDB: ============== END OF LOAD BALANCING =============== 76929.9 LDB: =============== DONE WITH MIGRATION ================ 76929.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76930.3 LDB: Largest compute 95 load 0.043061 is 13.1% of average load 0.329325 LDB: Average compute 0.012489 is 3.8% of average load 0.329325 LDB: TIME 76930.3 LOAD: AVG 0.329325 MAX 0.358534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76930.3 LOAD: AVG 0.329325 MAX 0.358534 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76930.3 LOAD: AVG 0.329325 MAX 0.348716 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76930.3 LDB: =============== DONE WITH MIGRATION ================ 76930.3 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 -985.902 -135.665 -16.6992 -135.665 -151.742 -29.7429 -16.6992 -29.7429 -14.925 GPRESSURE: 46630000 -814.877 -247.987 -83.7257 -125.516 -209.862 -87.9654 -53.8798 216.808 -76.5085 PRESSAVG: 46630000 -34.7586 -36.608 27.437 -36.608 21.0282 21.0591 27.437 21.0591 -3.73957 GPRESSAVG: 46630000 -33.2847 -36.718 26.813 -36.2885 20.315 19.9734 28.3716 21.3239 -4.21315 TIMING: 46630000 CPU: 76930.6, 0.00977326/step Wall: 76930.6, 0.00977326/step, 9.14886 hours remaining, 3951.738281 MB of memory 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 1957.2998 10395.0057 6909.9263 97.3680 -81580.6144 486.3018 0.0000 0.0000 24544.5795 -37190.1333 311.9157 -61734.7127 -37011.7528 309.8336 -384.1897 -367.0824 349792.1827 -5.8233 -5.7276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46630000 PRESSURE: 46630500 -114.22 -169.419 -13.2868 -169.419 213.827 -5.77139 -13.2868 -5.77139 376.943 GPRESSURE: 46630500 -80.2715 -120.321 40.3884 -10.2377 254.888 108.892 -107.872 124.779 330.656 PRESSAVG: 46630500 -62.5859 -74.2825 -19.6415 -74.2825 13.0123 -38.2925 -19.6415 -38.2925 20.911 GPRESSAVG: 46630500 -62.5083 -72.7539 -17.5684 -75.521 14.8038 -37.6543 -21.9329 -39.3568 20.7228 TIMING: 46630500 CPU: 76935.5, 0.00974414/step Wall: 76935.5, 0.00974414/step, 9.12024 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46630500 1897.1581 10395.6372 6877.3423 86.5766 -81386.6124 666.7026 0.0000 0.0000 24299.0143 -37164.1812 308.7950 -61463.1955 -36985.0913 309.7179 158.8500 168.4242 350583.5024 -9.5542 -8.9939 PRESSURE: 46631000 275.596 118.157 -160.587 118.157 -224.303 -21.2095 -160.587 -21.2095 -441.309 GPRESSURE: 46631000 225.125 -5.44277 -130.173 76.8787 -216.198 -108.634 -348.093 -236.624 -334.69 PRESSAVG: 46631000 0.0517215 -38.3472 24.2918 -38.3472 30.2295 -36.6092 24.2918 -36.6092 1.66341 GPRESSAVG: 46631000 -0.708123 -39.0859 23.8894 -38.608 29.1426 -39.3266 24.6553 -36.6352 1.93204 TIMING: 46631000 CPU: 76940.4, 0.00977176/step Wall: 76940.4, 0.00977176/step, 9.14474 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46631000 1869.0646 10518.5992 6949.3551 98.0645 -81344.8045 496.5464 0.0000 0.0000 24551.9280 -36861.2466 312.0091 -61413.1746 -36682.1909 310.0851 -130.0056 -108.5878 349111.8579 10.6482 10.1222 LDB: ============= START OF LOAD BALANCING ============== 76945.5 LDB: ============== END OF LOAD BALANCING =============== 76945.5 LDB: =============== DONE WITH MIGRATION ================ 76945.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76945.9 LDB: Largest compute 98 load 0.044141 is 13.4% of average load 0.330023 LDB: Average compute 0.012496 is 3.8% of average load 0.330023 LDB: TIME 76945.9 LOAD: AVG 0.330023 MAX 0.361182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76945.9 LOAD: AVG 0.330023 MAX 0.361182 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76945.9 LOAD: AVG 0.330023 MAX 0.349666 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76945.9 LDB: =============== DONE WITH MIGRATION ================ 76945.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46631500 7.00933 231.298 -17.4208 231.298 -214.521 -178.028 -17.4208 -178.028 433.015 GPRESSURE: 46631500 101.193 -37.0502 16.1675 296.848 -341.921 -20.4543 146.91 -164.637 475.54 PRESSAVG: 46631500 -46.2582 -7.54174 76.9153 -7.54174 -13.6439 -15.4588 76.9153 -15.4588 16.9421 GPRESSAVG: 46631500 -46.3745 -5.03884 73.9229 -8.01019 -12.9982 -14.0997 78.2336 -16.8047 13.8853 TIMING: 46631500 CPU: 76945.3, 0.00979221/step Wall: 76945.3, 0.00979222/step, 9.16252 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46631500 1892.4239 10596.4782 6892.9528 92.5952 -81433.0826 536.8508 0.0000 0.0000 24430.5167 -36991.2651 310.4662 -61421.7817 -36812.3444 311.2934 75.1678 78.2706 348845.4636 -14.3200 -15.1625 PRESSURE: 46632000 207.55 299.255 -73.7463 299.255 304.055 -276.381 -73.7463 -276.381 2.69212 GPRESSURE: 46632000 128.507 269.796 -256.109 235.768 299.972 -158.763 36.867 -130.441 196.266 PRESSAVG: 46632000 -17.8735 0.659161 13.5389 0.659161 27.7429 -21.1169 13.5389 -21.1169 -16.7791 GPRESSAVG: 46632000 -18.6147 1.00605 12.2344 0.924125 27.7313 -21.3965 11.0306 -18.756 -18.2919 TIMING: 46632000 CPU: 76950.2, 0.00988741/step Wall: 76950.2, 0.00988741/step, 9.25023 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46632000 1861.9750 10514.6051 6900.1532 88.3734 -81476.7930 500.6020 0.0000 0.0000 24365.9815 -37245.1029 309.6461 -61611.0844 -37064.4509 310.0952 171.4322 208.2483 348120.1226 -2.3032 -3.0585 PRESSURE: 46632500 -264.946 279.047 -133.236 279.047 70.6283 287.332 -133.236 287.332 -832.027 GPRESSURE: 46632500 59.0165 217.931 -62.1335 263.926 -50.9066 166.89 -24.9473 185.447 -951.453 PRESSAVG: 46632500 -19.0379 47.8102 -12.831 47.8102 55.3267 -8.17617 -12.831 -8.17617 31.7299 GPRESSAVG: 46632500 -18.4308 47.6569 -12.3475 47.1594 55.0393 -6.99493 -11.196 -9.70989 30.8547 TIMING: 46632500 CPU: 76955.1, 0.00982294/step Wall: 76955.1, 0.00982294/step, 9.18854 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46632500 1942.7083 10448.0996 6931.8539 95.2934 -81424.4576 436.7492 0.0000 0.0000 24378.6334 -37191.1198 309.8068 -61569.7532 -37008.1483 309.9841 -342.1149 -314.4478 349480.4437 22.6729 22.4877 LDB: ============= START OF LOAD BALANCING ============== 76961.2 LDB: ============== END OF LOAD BALANCING =============== 76961.2 LDB: =============== DONE WITH MIGRATION ================ 76961.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76961.6 LDB: Largest compute 98 load 0.042517 is 12.8% of average load 0.332356 LDB: Average compute 0.012514 is 3.8% of average load 0.332356 LDB: TIME 76961.6 LOAD: AVG 0.332356 MAX 0.362219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76961.6 LOAD: AVG 0.332356 MAX 0.362219 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76961.6 LOAD: AVG 0.332356 MAX 0.350034 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76961.6 LDB: =============== DONE WITH MIGRATION ================ 76961.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46633000 609.702 -279.319 206.599 -279.319 -264.601 267.579 206.599 267.579 -585.227 GPRESSURE: 46633000 519.403 -207.706 204.648 -210.822 -137.68 350.702 61.5638 234.942 -512.176 PRESSAVG: 46633000 8.2988 36.9434 28.0322 36.9434 40.4652 -19.0254 28.0322 -19.0254 -8.54786 GPRESSAVG: 46633000 8.88325 36.1311 28.2537 37.1179 36.4701 -20.3841 28.2514 -16.1446 -6.60143 TIMING: 46633000 CPU: 76960, 0.00976656/step Wall: 76960, 0.00976656/step, 9.13444 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46633000 1874.0829 10481.8915 6920.9246 87.1588 -81470.6954 513.2772 0.0000 0.0000 24320.1078 -37273.2526 309.0631 -61593.3604 -37101.8811 309.1232 -80.0421 -43.4842 348668.1948 13.4054 12.9173 PRESSURE: 46633500 274.562 -229.42 79.4982 -229.42 -303.417 96.1605 79.4982 96.1605 128.703 GPRESSURE: 46633500 257.736 -375.825 -91.2779 -240.501 -368.013 55.5702 82.3895 135.632 246.9 PRESSAVG: 46633500 24.9214 7.92423 16.0523 7.92423 23.3421 26.9702 16.0523 26.9702 -5.84449 GPRESSAVG: 46633500 23.4371 7.14815 15.3412 8.57596 24.95 28.5125 16.9458 27.7225 -7.04315 TIMING: 46633500 CPU: 76964.9, 0.00980005/step Wall: 76964.9, 0.00980005/step, 9.16441 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46633500 1892.4044 10395.8736 6887.7110 90.2732 -81577.9149 679.0198 0.0000 0.0000 24574.9878 -37057.6451 312.3021 -61632.6329 -36878.4988 310.1451 33.2827 45.5409 350525.2819 14.1397 13.7813 PRESSURE: 46634000 -52.7775 -138.728 -132.616 -138.728 -267.634 -100.123 -132.616 -100.123 -82.0406 GPRESSURE: 46634000 -100.714 -208.957 38.0297 -171.59 -123.927 -4.83518 -32.1186 -29.3019 -102.367 PRESSAVG: 46634000 6.06933 -49.5669 32.8483 -49.5669 30.104 8.43945 32.8483 8.43945 15.2673 GPRESSAVG: 46634000 7.5946 -50.5176 33.6235 -50.9652 30.6548 8.39733 34.2869 7.8991 15.1359 TIMING: 46634000 CPU: 76969.8, 0.00978899/step Wall: 76969.8, 0.009789/step, 9.15271 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46634000 1956.5709 10401.8272 6927.2969 85.3806 -81713.3317 674.8160 0.0000 0.0000 24415.0967 -37252.3434 310.2702 -61667.4401 -37089.2380 310.2367 -134.1506 -109.0028 349887.8403 17.1469 17.7951 PRESSURE: 46634500 27.9533 -310.652 299.299 -310.652 73.3903 -224.157 299.299 -224.157 -292.143 GPRESSURE: 46634500 132.871 -170.84 233.589 -298.554 109.017 -153.872 250.643 -258.507 -347.664 PRESSAVG: 46634500 1.44461 24.6919 -3.26457 24.6919 -55.2908 24.0854 -3.26457 24.0854 -7.82482 GPRESSAVG: 46634500 1.50269 25.3591 -3.53719 23.5751 -53.7608 23.1615 -3.00549 25.3509 -5.85536 TIMING: 46634500 CPU: 76974.7, 0.00977965/step Wall: 76974.7, 0.00977965/step, 9.14262 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46634500 1924.0304 10531.5621 6966.8569 93.4800 -81514.7616 470.6156 0.0000 0.0000 24559.7474 -36968.4691 312.1085 -61528.2165 -36797.9389 310.3486 -63.5999 -35.2587 349184.4458 -20.5570 -19.3712 LDB: ============= START OF LOAD BALANCING ============== 76976.9 LDB: ============== END OF LOAD BALANCING =============== 76976.9 LDB: =============== DONE WITH MIGRATION ================ 76976.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76977.3 LDB: Largest compute 2522 load 0.046248 is 14.0% of average load 0.330163 LDB: Average compute 0.012478 is 3.8% of average load 0.330163 LDB: TIME 76977.3 LOAD: AVG 0.330163 MAX 0.35521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76977.3 LOAD: AVG 0.330163 MAX 0.35521 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76977.3 LOAD: AVG 0.330163 MAX 0.349734 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76977.3 LDB: =============== DONE WITH MIGRATION ================ 76977.3 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 PRESSURE: 46635000 -520.561 -88.263 397.451 -88.263 -48.4807 -347.552 397.451 -347.552 -668.228 GPRESSURE: 46635000 -578.452 -36.7313 333.131 -33.8766 10.3635 -235.272 194.933 -349.069 -645.309 PRESSAVG: 46635000 -9.84054 -0.679371 1.84586 -0.679371 7.67118 39.5746 1.84586 39.5746 -2.04486 GPRESSAVG: 46635000 -12.0993 -2.37795 2.17618 -0.266707 8.67017 39.1551 0.324743 39.193 -1.74638 TIMING: 46635000 CPU: 76979.6, 0.00982213/step Wall: 76979.6, 0.00982213/step, 9.18097 hours remaining, 3951.738281 MB of memory 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 1949.9809 10513.2833 6897.2754 99.0939 -81471.3602 427.0625 0.0000 0.0000 24332.2055 -37252.4588 309.2168 -61584.6643 -37076.0557 310.8690 -412.4232 -404.4660 348974.1369 -1.4047 -1.7252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46635000 WRITING VELOCITIES TO RESTART FILE AT STEP 46635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46635500 -655.783 290.849 165.487 290.849 -770.698 160.234 165.487 160.234 -808.741 GPRESSURE: 46635500 -590.776 351.378 42.7283 455.903 -736.515 248.262 366.166 246.258 -833.153 PRESSAVG: 46635500 16.7961 38.8694 74.9604 38.8694 19.8339 0.936989 74.9604 0.936989 6.63417 GPRESSAVG: 46635500 16.646 39.9207 75.4723 41.0788 18.5627 2.16308 73.3553 1.18803 7.3355 TIMING: 46635500 CPU: 76984.5, 0.00983088/step Wall: 76984.5, 0.00983088/step, 9.18778 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46635500 1961.3397 10466.4413 6889.7488 93.9375 -81330.1873 393.7701 0.0000 0.0000 24443.5383 -37081.4116 310.6317 -61524.9499 -36911.4402 310.3900 -745.0742 -720.1480 349623.8757 14.4214 14.1814 PRESSURE: 46636000 -279.331 66.9712 243.203 66.9712 -103.414 -55.4304 243.203 -55.4304 88.9247 GPRESSURE: 46636000 -344.652 57.8785 191.237 -77.3169 -10.5719 -195.025 124.708 -74.0797 98.1484 PRESSAVG: 46636000 -48.8667 37.5636 54.3684 37.5636 -6.46538 10.5784 54.3684 10.5784 -14.7997 GPRESSAVG: 46636000 -49.6843 35.965 53.5297 37.5622 -5.85368 10.3443 52.0334 12.4185 -16.7469 TIMING: 46636000 CPU: 76989.4, 0.00972653/step Wall: 76989.4, 0.00972653/step, 9.0889 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46636000 1914.0172 10437.9142 6899.8144 82.2101 -81214.5814 450.0172 0.0000 0.0000 24430.8166 -36999.7917 310.4700 -61430.6084 -36807.3114 310.0415 -97.9402 -85.6918 349455.6527 -23.3772 -24.0950 LDB: ============= START OF LOAD BALANCING ============== 76992.6 LDB: ============== END OF LOAD BALANCING =============== 76992.6 LDB: =============== DONE WITH MIGRATION ================ 76992.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76992.9 LDB: Largest compute 2522 load 0.044739 is 13.5% of average load 0.331946 LDB: Average compute 0.012529 is 3.8% of average load 0.331946 LDB: TIME 76993 LOAD: AVG 0.331946 MAX 0.365796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 76993 LOAD: AVG 0.331946 MAX 0.365796 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 76993 LOAD: AVG 0.331946 MAX 0.350956 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 76993 LDB: =============== DONE WITH MIGRATION ================ 76993 Info: useSync: 1 useProxySync: 0 PRESSURE: 46636500 224.076 -247.456 438.575 -247.456 -647.083 -278.938 438.575 -278.938 17.1452 GPRESSURE: 46636500 227.856 -145.538 416.189 -70.5573 -636.093 -389.316 346.464 -208.88 45.4883 PRESSAVG: 46636500 67.3541 53.9552 13.9651 53.9552 3.82001 -35.196 13.9651 -35.196 -1.45178 GPRESSAVG: 46636500 67.1495 53.8891 12.9767 55.459 2.28583 -36.9253 14.5049 -36.5646 1.14138 TIMING: 46636500 CPU: 76994.3, 0.00972824/step Wall: 76994.3, 0.00972824/step, 9.08915 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46636500 1897.9949 10466.9351 6926.3808 88.9354 -81666.6667 608.4439 0.0000 0.0000 24458.6349 -37219.3418 310.8235 -61677.9767 -37052.4910 310.0823 -135.2870 -120.9163 349124.7729 23.2408 23.5256 PRESSURE: 46637000 -396.507 -96.293 -3.65999 -96.293 388.631 -241.351 -3.65999 -241.351 58.62 GPRESSURE: 46637000 -223.632 -125.639 -11.9585 -105.239 401.806 -168.833 -195.711 -84.1552 -81.9882 PRESSAVG: 46637000 -56.7759 22.0408 -26.2922 22.0408 1.77332 4.46811 -26.2922 4.46811 12.06 GPRESSAVG: 46637000 -55.9439 21.8774 -27.3535 22.158 2.73159 3.91757 -26.6689 2.81226 11.6142 TIMING: 46637000 CPU: 76999.2, 0.00977237/step Wall: 76999.2, 0.00977237/step, 9.12902 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46637000 1893.0423 10398.4083 6940.3476 89.2004 -81499.5660 505.4387 0.0000 0.0000 24327.5232 -37345.6055 309.1573 -61673.1288 -37181.3114 309.1937 16.9148 32.0619 347816.6600 -14.3142 -13.8660 PRESSURE: 46637500 62.7248 44.3315 -13.8374 44.3315 34.1927 115.598 -13.8374 115.598 419.431 GPRESSURE: 46637500 149.953 -108.154 169.631 107.853 2.04548 135.369 1.39784 -122.74 430.692 PRESSAVG: 46637500 4.92393 29.0628 -17.5821 29.0628 48.8574 47.3396 -17.5821 47.3396 24.9586 GPRESSAVG: 46637500 3.6402 28.6212 -15.6533 30.444 47.8538 49.5545 -18.6799 48.0532 25.4173 TIMING: 46637500 CPU: 77004, 0.0097231/step Wall: 77004, 0.0097231/step, 9.08164 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46637500 1966.0668 10470.8923 6954.2570 95.4249 -81602.4978 625.0440 0.0000 0.0000 24347.4842 -37143.3285 309.4110 -61490.8128 -36966.0747 309.1508 172.1162 194.2299 348212.2950 26.2466 25.6371 LDB: ============= START OF LOAD BALANCING ============== 77008.2 LDB: ============== END OF LOAD BALANCING =============== 77008.2 LDB: =============== DONE WITH MIGRATION ================ 77008.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77008.5 LDB: Largest compute 91 load 0.043154 is 13.0% of average load 0.331545 LDB: Average compute 0.012536 is 3.8% of average load 0.331545 LDB: TIME 77008.5 LOAD: AVG 0.331545 MAX 0.354801 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 77008.6 LOAD: AVG 0.331545 MAX 0.354801 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 77008.6 LOAD: AVG 0.331545 MAX 0.351223 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 77008.6 LDB: =============== DONE WITH MIGRATION ================ 77008.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46638000 -363.224 305.31 -114.533 305.31 -454.925 -59.557 -114.533 -59.557 -372.695 GPRESSURE: 46638000 -224.528 284.178 45.188 205.48 -436.893 71.6483 38.3977 27.3611 -459.736 PRESSAVG: 46638000 -15.9672 -3.03421 -34.0334 -3.03421 25.344 29.6068 -34.0334 29.6068 -5.16881 GPRESSAVG: 46638000 -16.2543 -3.30898 -32.7888 -3.11183 24.6295 30.9524 -36.7791 31.1198 -5.96376 TIMING: 46638000 CPU: 77008.9, 0.00978432/step Wall: 77008.9, 0.00978432/step, 9.13747 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46638000 1964.0066 10490.9987 6925.3996 92.3068 -81551.8923 669.7087 0.0000 0.0000 24058.0367 -37351.4353 305.7327 -61409.4720 -37172.1982 310.9684 -396.9480 -373.7189 349463.5234 1.4027 0.8038 PRESSURE: 46638500 1067.51 24.5598 142.45 24.5598 587.81 -29.807 142.45 -29.807 281.117 GPRESSURE: 46638500 954.699 -90.2437 88.0007 145.799 687.437 15.9365 12.0005 36.8881 363.937 PRESSAVG: 46638500 5.56193 -3.89054 62.2464 -3.89054 -24.7681 11.7335 62.2464 11.7335 -13.099 GPRESSAVG: 46638500 4.08194 -5.40012 62.0759 -5.28383 -23.7729 12.4629 62.5778 10.8661 -13.122 TIMING: 46638500 CPU: 77013.7, 0.00967417/step Wall: 77013.7, 0.00967417/step, 9.03326 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46638500 1922.2204 10310.6713 6944.0111 86.6765 -81836.9457 804.8268 0.0000 0.0000 24446.3803 -37322.1594 310.6678 -61768.5397 -37141.3368 309.3162 645.4799 668.6910 348738.8619 -10.7684 -10.9377 PRESSURE: 46639000 388.918 -206.44 -165.216 -206.44 -10.4485 -48.8135 -165.216 -48.8135 -128.72 GPRESSURE: 46639000 420.988 -244.38 -232.398 -242.419 -108.27 -119.477 -42.3797 -35.7486 -44.2163 PRESSAVG: 46639000 33.9664 36.9558 35.6512 36.9558 -43.9652 10.5794 35.6512 10.5794 2.27704 GPRESSAVG: 46639000 33.6845 37.3302 34.0817 36.6463 -44.4853 10.2169 35.1919 7.91711 2.05679 TIMING: 46639000 CPU: 77018.6, 0.00978394/step Wall: 77018.6, 0.00978394/step, 9.1344 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46639000 1942.8351 10440.7829 6862.4317 79.7835 -81454.7709 735.6610 0.0000 0.0000 24418.7064 -36974.5704 310.3161 -61393.2767 -36790.8344 310.5285 83.2499 89.5005 351087.8481 -2.5739 -2.9147 LDB: ============= START OF LOAD BALANCING ============== 77023.7 LDB: ============== END OF LOAD BALANCING =============== 77023.7 LDB: =============== DONE WITH MIGRATION ================ 77023.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77024.1 LDB: Largest compute 2515 load 0.044365 is 13.4% of average load 0.332088 LDB: Average compute 0.012555 is 3.8% of average load 0.332088 LDB: TIME 77024.1 LOAD: AVG 0.332088 MAX 0.359954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.74 MB LDB: TIME 77024.1 LOAD: AVG 0.332088 MAX 0.359954 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: TIME 77024.1 LOAD: AVG 0.332088 MAX 0.351559 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.74 MB LDB: ============== END OF LOAD BALANCING =============== 77024.1 LDB: =============== DONE WITH MIGRATION ================ 77024.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46639500 -51.6715 24.5768 -209.478 24.5768 -623.137 -93.6452 -209.478 -93.6452 561.384 GPRESSURE: 46639500 17.7814 -23.6391 -112.236 228.914 -705.856 36.7855 -280.291 -195.45 646.181 PRESSAVG: 46639500 45.1081 64.2441 18.1758 64.2441 -35.7386 26.9108 18.1758 26.9108 3.68664 GPRESSAVG: 46639500 43.4003 64.1297 18.5157 66.898 -36.4086 27.2807 18.7674 26.6923 3.93489 TIMING: 46639500 CPU: 77023.5, 0.00974628/step Wall: 77023.5, 0.00974628/step, 9.09788 hours remaining, 3951.738281 MB of memory in use. ENERGY: 46639500 1888.0442 10440.8040 6926.2468 87.2895 -81235.6504 355.2903 0.0000 0.0000 24586.8260 -36951.1495 312.4526 -61537.9756 -36767.1177 310.9332 -37.8080 -13.9646 349884.7938 4.3520 3.6422 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 0.743979 95.2646 -49.8446 95.2646 357.65 345.809 -49.8446 345.809 -136.792 GPRESSURE: 46640000 92.3649 -11.1702 -37.9259 110.359 304.224 385.713 -184.634 215.634 -75.5074 PRESSAVG: 46640000 15.5984 127.89 -0.311827 127.89 -24.3899 40.2512 -0.311827 40.2512 -41.2222 GPRESSAVG: 46640000 17.5476 127.448 -2.90325 128.152 -26.9318 40.0943 1.19591 40.3575 -39.6011 TIMING: 46640000 CPU: 77028.4, 0.00987989/step Wall: 77028.4, 0.00987989/step, 9.22123 hours remaining, 3951.871094 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: 46640000 1891.3468 10442.3432 6952.5773 90.8729 -81345.8666 473.6485 0.0000 0.0000 24260.1434 -37234.9344 308.3011 -61495.0778 -37054.2134 310.0132 73.8675 107.0270 349308.1794 -16.6712 -16.3284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46640000 PRESSURE: 46640500 -1.80567 181.628 307.177 181.628 -5.39704 -142.966 307.177 -142.966 310.56 GPRESSURE: 46640500 -99.2329 199.944 337.203 105.46 74.4183 -114.101 336.881 -15.0194 361.854 PRESSAVG: 46640500 62.4491 57.2252 19.1731 57.2252 -17.8733 17.518 19.1731 17.518 3.37828 GPRESSAVG: 46640500 62.0435 57.3112 20.3323 57.0223 -15.9127 18.1579 20.509 18.7829 3.02409 TIMING: 46640500 CPU: 77033.4, 0.0098324/step Wall: 77033.4, 0.00983239/step, 9.17554 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46640500 1900.2053 10559.9927 6956.2715 77.8486 -81614.7784 710.3838 0.0000 0.0000 24274.1411 -37135.9354 308.4789 -61410.0765 -36966.4883 309.7878 101.1192 112.3463 349377.0565 15.9847 16.3849 LDB: ============= START OF LOAD BALANCING ============== 77039.5 LDB: ============== END OF LOAD BALANCING =============== 77039.5 LDB: =============== DONE WITH MIGRATION ================ 77039.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77039.9 LDB: Largest compute 91 load 0.043283 is 13.1% of average load 0.330437 LDB: Average compute 0.012499 is 3.8% of average load 0.330437 LDB: TIME 77039.9 LOAD: AVG 0.330437 MAX 0.353974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77039.9 LOAD: AVG 0.330437 MAX 0.353974 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77039.9 LOAD: AVG 0.330437 MAX 0.349747 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77039.9 LDB: =============== DONE WITH MIGRATION ================ 77039.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46641000 -116.619 -263.052 283.266 -263.052 292.772 102.99 283.266 102.99 -789.497 GPRESSURE: 46641000 -23.0935 -317.16 351.031 -127.879 291.223 -31.5536 352.299 -68.2515 -741.197 PRESSAVG: 46641000 -15.3388 75.2511 10.6728 75.2511 48.0054 0.524416 10.6728 0.524416 -4.30823 GPRESSAVG: 46641000 -14.7458 75.2657 10.3815 75.0158 46.9645 -2.66769 12.2789 3.55734 -3.91649 TIMING: 46641000 CPU: 77038.3, 0.00980725/step Wall: 77038.3, 0.00980725/step, 9.15071 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46641000 1940.4622 10347.9168 6894.9351 89.3831 -81386.5573 571.1602 0.0000 0.0000 24449.4271 -37093.2728 310.7065 -61542.6999 -36910.1085 310.2080 -204.4483 -157.6893 349777.2131 9.4528 9.4341 PRESSURE: 46641500 -462.098 49.8911 54.6796 49.8911 -257.458 -352.146 54.6797 -352.146 -91.9974 GPRESSURE: 46641500 -497.211 -26.3468 39.1749 -66.5771 -257.605 -363.056 33.3753 -387.825 54.7541 PRESSAVG: 46641500 -7.30699 -10.667 16.7768 -10.667 61.3408 31.1315 16.7768 31.1315 -10.7799 GPRESSAVG: 46641500 -8.1668 -8.59351 16.3098 -13.0246 60.6693 30.0403 17.5283 31.9194 -10.8794 TIMING: 46641500 CPU: 77043.2, 0.00980933/step Wall: 77043.2, 0.00980933/step, 9.15128 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46641500 1900.3435 10494.3817 6926.2844 79.8466 -81666.3949 740.1630 0.0000 0.0000 24431.4023 -37093.9736 310.4774 -61525.3759 -36924.0262 309.6812 -270.5180 -233.3539 350444.8410 14.4180 13.8744 PRESSURE: 46642000 237.111 -215.565 243.948 -215.565 384.939 23.0288 243.948 23.0288 -177.238 GPRESSURE: 46642000 249.29 -184.662 240.853 -168.78 501.264 104.271 109.868 92.6523 -203.331 PRESSAVG: 46642000 22.3685 -27.0524 -33.4839 -27.0524 2.42123 -32.0462 -33.4839 -32.0462 14.3572 GPRESSAVG: 46642000 21.649 -27.1311 -33.7255 -26.0696 3.06912 -31.2691 -37.1139 -32.4763 14.0691 TIMING: 46642000 CPU: 77048.1, 0.00983457/step Wall: 77048.1, 0.00983457/step, 9.17347 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46642000 1877.0737 10414.2065 6976.8492 85.7453 -81146.4073 498.2101 0.0000 0.0000 24382.4470 -36911.8756 309.8553 -61294.3225 -36742.3407 310.6144 148.2706 182.4077 350060.2617 13.0490 12.9291 PRESSURE: 46642500 243.42 -32.7616 -241.165 -32.7616 494.559 289.425 -241.165 289.425 284.04 GPRESSURE: 46642500 358.895 -7.44861 -349.49 39.3851 369.684 351.235 -65.9119 166.006 412.771 PRESSAVG: 46642500 32.7995 7.24589 -12.344 7.24589 -21.7648 12.0063 -12.344 12.0063 -23.9149 GPRESSAVG: 46642500 31.5779 4.71886 -10.4814 6.14425 -20.4085 10.7827 -12.0141 13.2591 -23.1863 TIMING: 46642500 CPU: 77053, 0.00974391/step Wall: 77053, 0.00974391/step, 9.08755 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46642500 1909.6749 10397.2307 6912.6957 97.6940 -81330.6451 722.8325 0.0000 0.0000 24468.2166 -36822.3008 310.9453 -61290.5174 -36646.7661 311.2622 340.6727 380.4499 349694.0951 -4.2934 -4.0056 LDB: ============= START OF LOAD BALANCING ============== 77055.1 LDB: ============== END OF LOAD BALANCING =============== 77055.1 LDB: =============== DONE WITH MIGRATION ================ 77055.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77055.5 LDB: Largest compute 2515 load 0.041926 is 12.7% of average load 0.328933 LDB: Average compute 0.012503 is 3.8% of average load 0.328933 LDB: TIME 77055.5 LOAD: AVG 0.328933 MAX 0.352928 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77055.5 LOAD: AVG 0.328933 MAX 0.352928 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77055.5 LOAD: AVG 0.328933 MAX 0.34843 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77055.5 LDB: =============== DONE WITH MIGRATION ================ 77055.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46643000 225.5 -244.413 -101.711 -244.413 168.684 361.774 -101.711 361.774 485.252 GPRESSURE: 46643000 228.739 -295.004 -5.62594 -169.414 143.966 240.307 -169.354 521.137 581.447 PRESSAVG: 46643000 65.8148 27.1926 10.6627 27.1926 -48.5274 36.541 10.6627 36.541 18.1266 GPRESSAVG: 46643000 65.97 24.3363 11.1381 26.7207 -48.0677 37.3528 11.1709 35.7007 16.8019 TIMING: 46643000 CPU: 77057.8, 0.00972135/step Wall: 77057.8, 0.00972135/step, 9.06516 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46643000 1854.3388 10353.9578 6923.0263 94.7642 -81312.8616 584.0715 0.0000 0.0000 24308.7996 -37193.9034 308.9194 -61502.7030 -37016.5552 310.3787 293.1454 318.0506 350470.1630 11.8047 11.5681 PRESSURE: 46643500 252.751 269.001 59.9922 269.001 -76.9371 -66.1835 59.9922 -66.1835 601.601 GPRESSURE: 46643500 287.535 221.127 187.506 144.172 -16.0506 168.037 -95.5392 -38.136 532.342 PRESSAVG: 46643500 34.3185 -37.5662 10.8229 -37.5662 -13.3362 17.9214 10.8229 17.9214 -5.82037 GPRESSAVG: 46643500 33.3081 -38.2406 11.6723 -38.0023 -11.9606 17.9972 13.5942 18.0693 -6.16574 TIMING: 46643500 CPU: 77062.7, 0.00967608/step Wall: 77062.7, 0.00967608/step, 9.0216 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46643500 1890.4942 10395.5380 6848.8790 89.2977 -81418.5463 726.3803 0.0000 0.0000 24418.2799 -37049.6771 310.3107 -61467.9570 -36871.5925 309.7622 259.1384 267.9420 349246.0881 5.0540 5.0606 PRESSURE: 46644000 -0.104454 -56.3816 216.52 -56.3816 -115.006 -184.242 216.52 -184.242 -362.218 GPRESSURE: 46644000 245.191 14.698 230.512 -162.599 -238.148 -400.009 3.71044 20.417 -424.571 PRESSAVG: 46644000 16.0038 -40.5539 -27.094 -40.5539 23.4071 37.8176 -27.094 37.8176 -6.42776 GPRESSAVG: 46644000 16.5249 -39.6983 -25.9522 -40.2724 23.8357 37.6718 -29.2534 38.1865 -5.67525 TIMING: 46644000 CPU: 77067.5, 0.00973694/step Wall: 77067.5, 0.00973694/step, 9.07699 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46644000 1926.5916 10426.8859 6916.9360 94.4261 -81246.5597 563.1653 0.0000 0.0000 24439.0129 -36879.5419 310.5742 -61318.5548 -36700.9040 310.7216 -159.1095 -139.1762 351832.3159 10.9944 11.5618 LDB: ============= START OF LOAD BALANCING ============== 77070.7 LDB: ============== END OF LOAD BALANCING =============== 77070.7 LDB: =============== DONE WITH MIGRATION ================ 77070.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77071.1 LDB: Largest compute 95 load 0.045126 is 13.7% of average load 0.330080 LDB: Average compute 0.012456 is 3.8% of average load 0.330080 LDB: TIME 77071.1 LOAD: AVG 0.33008 MAX 0.369176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77071.1 LOAD: AVG 0.33008 MAX 0.369176 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77071.1 LOAD: AVG 0.33008 MAX 0.349165 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77071.1 LDB: =============== DONE WITH MIGRATION ================ 77071.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46644500 -610.77 -384.08 256.069 -384.08 -154.272 22.2808 256.069 22.2808 -235.141 GPRESSURE: 46644500 -654.32 -235.16 282.953 -394.341 -164.238 -188.3 256.314 137.115 -160.224 PRESSAVG: 46644500 62.7534 38.7032 -26.0645 38.7032 -30.1448 32.7971 -26.0645 32.7971 3.52795 GPRESSAVG: 46644500 61.391 39.3901 -27.4702 38.9252 -29.8945 34.4773 -26.6134 33.1996 3.67163 TIMING: 46644500 CPU: 77072.4, 0.00966441/step Wall: 77072.4, 0.00966441/step, 9.00803 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46644500 1935.7582 10491.7849 6923.6705 94.1859 -81398.0430 568.6091 0.0000 0.0000 24480.7676 -36903.2669 311.1048 -61384.0345 -36731.3909 310.7014 -333.3945 -326.2607 350708.5851 12.0455 11.7227 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 -721.723 -250.534 -1.24598 -250.534 -400.084 -24.1158 -1.24598 -24.1158 -262.292 GPRESSURE: 46645000 -575.157 -120.941 -9.37912 -32.7356 -443.644 -76.3118 -7.22073 89.6228 -287.717 PRESSAVG: 46645000 18.9131 -43.2288 -5.15693 -43.2288 5.36512 -3.15926 -5.15693 -3.15926 -15.2199 GPRESSAVG: 46645000 20.9793 -44.2649 -5.85242 -43.4437 5.63717 -4.19183 -5.15651 -3.47866 -14.303 TIMING: 46645000 CPU: 77077.2, 0.00976072/step Wall: 77077.2, 0.00976072/step, 9.09645 hours remaining, 3951.871094 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: 46645000 1932.7783 10296.2404 6881.0529 94.4562 -81019.4638 289.4405 0.0000 0.0000 24455.3813 -37070.1142 310.7822 -61525.4955 -36894.0783 310.8406 -461.3662 -435.5061 351088.9603 3.0194 4.1045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46645000 PRESSURE: 46645500 -115.346 -100.121 -7.69216 -100.121 -253.603 7.4284 -7.69216 7.4284 19.5814 GPRESSURE: 46645500 8.4241 -43.6398 -42.6472 -118.188 -357.031 -58.949 -60.3196 -8.33173 7.6119 PRESSAVG: 46645500 11.1802 5.43982 47.0183 5.43982 -3.15004 23.015 47.0183 23.015 -10.244 GPRESSAVG: 46645500 9.4948 7.50702 46.1115 4.4006 -5.5121 22.0268 46.1633 21.5828 -8.99868 TIMING: 46645500 CPU: 77082.1, 0.009738/step Wall: 77082.1, 0.009738/step, 9.07392 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46645500 1871.6284 10639.3813 6935.7886 85.8859 -81484.6179 578.1678 0.0000 0.0000 24287.4676 -37086.2984 308.6483 -61373.7660 -36907.6430 311.1333 -116.4556 -113.6651 349609.5532 -0.7379 -1.6720 LDB: ============= START OF LOAD BALANCING ============== 77086.2 LDB: ============== END OF LOAD BALANCING =============== 77086.2 LDB: =============== DONE WITH MIGRATION ================ 77086.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77086.6 LDB: Largest compute 2522 load 0.043821 is 13.2% of average load 0.330876 LDB: Average compute 0.012516 is 3.8% of average load 0.330876 LDB: TIME 77086.6 LOAD: AVG 0.330876 MAX 0.355877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77086.6 LOAD: AVG 0.330876 MAX 0.355877 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77086.6 LOAD: AVG 0.330876 MAX 0.350021 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77086.6 LDB: =============== DONE WITH MIGRATION ================ 77086.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46646000 -128.681 25.3792 233.945 25.3792 223.233 -91.4839 233.945 -91.4839 -90.6457 GPRESSURE: 46646000 -65.9888 -28.0029 37.3247 222.178 197.823 -177.389 206.708 -147.99 -160.881 PRESSAVG: 46646000 -10.1751 26.9649 -41.6893 26.9649 31.2012 12.8084 -41.6893 12.8084 0.116122 GPRESSAVG: 46646000 -9.13668 25.4705 -40.5098 28.6882 32.7414 13.4693 -41.9335 11.9757 -1.69464 TIMING: 46646000 CPU: 77086.9, 0.00968125/step Wall: 77086.9, 0.00968125/step, 9.0197 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46646000 1934.4725 10441.9022 6959.7213 96.9566 -81584.1645 741.5868 0.0000 0.0000 24288.6783 -37120.8469 308.6637 -61409.5252 -36940.0743 309.0451 1.3018 -9.6823 349491.1621 7.0474 7.3034 PRESSURE: 46646500 -38.9468 -33.0501 -137.502 -33.0501 -511.18 -234.717 -137.502 -234.717 -51.3216 GPRESSURE: 46646500 121.166 96.5344 -42.7754 30.0407 -530.337 -399.492 -138.353 -215.104 -81.9817 PRESSAVG: 46646500 -29.062 -6.70632 -11.3818 -6.70632 -27.6564 42.652 -11.3818 42.652 4.23835 GPRESSAVG: 46646500 -28.2535 -5.73633 -11.2076 -6.34763 -27.6004 42.3811 -11.4956 42.5004 4.26146 TIMING: 46646500 CPU: 77091.8, 0.00968054/step Wall: 77091.8, 0.00968054/step, 9.01769 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46646500 1905.1380 10562.8263 6885.8273 94.7318 -81266.3171 433.1223 0.0000 0.0000 24417.5153 -36967.1562 310.3010 -61384.6715 -36795.7822 310.0641 -200.4828 -163.7177 349773.7358 -17.4934 -17.1975 PRESSURE: 46647000 15.1705 -155.107 -89.779 -155.107 -199.787 280.848 -89.779 280.848 2.08538 GPRESSURE: 46647000 -16.3253 -166.508 -41.1946 -152.224 -161.984 369.761 -84.9884 411.992 56.8969 PRESSAVG: 46647000 41.303 -7.40772 -22.496 -7.40772 31.362 52.3523 -22.496 52.3523 1.87534 GPRESSAVG: 46647000 41.9323 -9.41848 -23.3621 -8.12994 32.6032 51.4183 -24.9208 51.5514 0.0659228 TIMING: 46647000 CPU: 77096.6, 0.00971676/step Wall: 77096.6, 0.00971676/step, 9.05008 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46647000 1991.8189 10400.7118 6868.9159 74.6714 -81538.0656 685.9908 0.0000 0.0000 24456.6193 -37059.3375 310.7979 -61515.9568 -36886.1479 310.6913 -60.8436 -40.4709 350136.8234 24.8468 24.8671 LDB: ============= START OF LOAD BALANCING ============== 77101.7 LDB: ============== END OF LOAD BALANCING =============== 77101.7 LDB: =============== DONE WITH MIGRATION ================ 77101.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77102.1 LDB: Largest compute 140 load 0.044777 is 13.5% of average load 0.330505 LDB: Average compute 0.012456 is 3.8% of average load 0.330505 LDB: TIME 77102.1 LOAD: AVG 0.330505 MAX 0.358426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77102.1 LOAD: AVG 0.330505 MAX 0.358426 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77102.1 LOAD: AVG 0.330505 MAX 0.349567 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77102.1 LDB: =============== DONE WITH MIGRATION ================ 77102.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46647500 -388.653 94.6543 35.317 94.6543 -314.978 68.9891 35.317 68.9891 -328.371 GPRESSURE: 46647500 -361.322 89.3547 -7.62046 80.1335 -336.594 212.226 269.125 26.7396 -328.263 PRESSAVG: 46647500 13.848 1.636 -122.6 1.636 27.6775 74.969 -122.6 74.969 13.6785 GPRESSAVG: 46647500 13.8066 2.0401 -122.702 3.9341 28.7436 78.1792 -122.027 72.7009 14.2111 TIMING: 46647500 CPU: 77101.5, 0.00972575/step Wall: 77101.5, 0.00972574/step, 9.0571 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46647500 1927.7337 10347.0494 6913.1281 91.8757 -81197.5992 452.7125 0.0000 0.0000 24353.5642 -37111.5355 309.4883 -61465.0997 -36944.0319 309.6863 -344.0010 -342.0597 349006.7760 18.4013 18.9204 PRESSURE: 46648000 -1067.63 -143.764 -148.921 -143.764 102.788 312.242 -148.921 312.242 270.724 GPRESSURE: 46648000 -964.525 -145.716 -101.335 -193.409 263.51 81.6622 -46.0577 210.953 119.506 PRESSAVG: 46648000 4.07598 8.34133 -21.8889 8.34133 -31.0632 -15.5615 -21.8889 -15.5615 -10.1129 GPRESSAVG: 46648000 2.8209 7.57396 -22.6502 8.0436 -29.7533 -17.4962 -23.126 -14.8213 -11.1684 TIMING: 46648000 CPU: 77106.4, 0.00970436/step Wall: 77106.4, 0.00970437/step, 9.03584 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46648000 1893.4185 10518.6731 6907.5151 85.1563 -81182.5588 504.0189 0.0000 0.0000 24409.3544 -36864.4226 310.1973 -61273.7769 -36695.1152 309.6389 -231.3708 -193.8365 351194.7161 -12.3667 -12.7003 PRESSURE: 46648500 162.218 -13.7533 -66.9969 -13.7533 275.556 -12.5036 -66.9969 -12.5036 357.724 GPRESSURE: 46648500 227.549 -15.5353 -40.5632 -135.839 461.268 2.21241 -146.818 -201.848 197.603 PRESSAVG: 46648500 -75.1593 -10.5112 25.7399 -10.5112 87.3535 25.1172 25.7399 25.1172 -16.6669 GPRESSAVG: 46648500 -76.2197 -8.02949 25.8471 -10.2247 87.7531 25.7951 25.1975 24.9225 -15.2996 TIMING: 46648500 CPU: 77111.2, 0.00970386/step Wall: 77111.2, 0.00970386/step, 9.03402 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46648500 1914.0705 10540.1355 6902.0017 88.0370 -81678.4953 813.8098 0.0000 0.0000 24431.4431 -36988.9977 310.4780 -61420.4408 -36804.3865 310.5521 265.1663 295.4732 348660.4822 -1.4909 -1.2554 LDB: ============= START OF LOAD BALANCING ============== 77117.3 LDB: ============== END OF LOAD BALANCING =============== 77117.3 LDB: =============== DONE WITH MIGRATION ================ 77117.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77117.7 LDB: Largest compute 2522 load 0.043796 is 13.2% of average load 0.330974 LDB: Average compute 0.012501 is 3.8% of average load 0.330974 LDB: TIME 77117.7 LOAD: AVG 0.330974 MAX 0.350277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77117.7 LOAD: AVG 0.330974 MAX 0.350277 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77117.7 LOAD: AVG 0.330974 MAX 0.350277 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77117.7 LDB: =============== DONE WITH MIGRATION ================ 77117.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46649000 80.7228 -109.184 -177.052 -109.184 249.556 -621.29 -177.052 -621.29 467.034 GPRESSURE: 46649000 123.3 -46.4784 -220.214 -100.472 273.764 -647.666 -94.6351 -624.918 497.745 PRESSAVG: 46649000 -26.8926 -62.453 -20.2722 -62.453 42.9048 15.1476 -20.2722 15.1476 44.4561 GPRESSAVG: 46649000 -27.9236 -60.8129 -21.2487 -61.7412 43.9932 13.4565 -17.1118 13.1339 41.5003 TIMING: 46649000 CPU: 77116.1, 0.0097069/step Wall: 77116.1, 0.0097069/step, 9.03551 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46649000 1822.7101 10392.2037 6949.6296 86.6651 -81422.3261 655.7829 0.0000 0.0000 24475.7626 -37039.5722 311.0412 -61515.3348 -36860.9784 311.6167 265.7708 298.2697 349896.7308 20.1561 19.1900 PRESSURE: 46649500 -334.771 219.012 -164.398 219.012 -165.354 283.733 -164.398 283.733 -450.595 GPRESSURE: 46649500 -183.49 325.045 -121.634 99.281 -352.906 160.54 -340.272 140.486 -399.716 PRESSAVG: 46649500 20.8363 -4.9452 -93.7327 -4.9452 31.2424 13.9613 -93.7327 13.9613 -9.64915 GPRESSAVG: 46649500 21.0799 -4.27837 -94.6224 -7.33923 29.1711 13.1369 -93.6471 12.733 -9.6377 TIMING: 46649500 CPU: 77120.9, 0.00968914/step Wall: 77120.9, 0.00968914/step, 9.01763 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46649500 1870.5855 10549.8551 6919.6325 81.8605 -81250.9933 356.9740 0.0000 0.0000 24442.9805 -37029.1052 310.6246 -61472.0858 -36855.6668 310.6030 -316.9069 -312.0375 350823.9150 14.1432 13.5378 WRITING COORDINATES TO DCD FILE AT STEP 46650000 WRITING COORDINATES TO RESTART FILE AT STEP 46650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46650000 -17.0396 174.202 -412.377 174.202 -118.014 207.287 -412.377 207.287 43.6659 GPRESSURE: 46650000 -20.5114 378.689 -380.782 73.0643 -129.771 273.971 -154.033 103.737 177.699 PRESSAVG: 46650000 -15.1115 -7.0145 -64.4875 -7.0145 25.0688 19.7332 -64.4875 19.7332 -0.875264 GPRESSAVG: 46650000 -16.3207 -8.38703 -63.2376 -5.8626 25.9671 19.4091 -65.1447 19.9333 0.387613 TIMING: 46650000 CPU: 77125.8, 0.00974369/step Wall: 77125.8, 0.00974369/step, 9.06704 hours remaining, 3951.871094 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: 46650000 1929.3869 10433.8812 6966.1174 90.2815 -81664.3883 624.1106 0.0000 0.0000 24624.4084 -36996.2022 312.9302 -61620.6106 -36808.4981 310.6735 -30.4625 9.1387 349310.4573 3.0273 3.3447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46650000 WRITING VELOCITIES TO RESTART FILE AT STEP 46650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46650500 -136.597 -5.83316 -115.686 -5.83316 -356.074 -92.912 -115.686 -92.912 38.5498 GPRESSURE: 46650500 -219.66 -152.953 -97.9051 31.0813 -179.808 -159.244 -167.962 -240.523 -75.3969 PRESSAVG: 46650500 -23.5608 11.3457 -55.2701 11.3457 72.5749 15.83 -55.2701 15.83 -11.3569 GPRESSAVG: 46650500 -24.8511 11.1419 -56.5682 10.7006 70.7968 16.5286 -53.1498 16.5638 -10.2352 TIMING: 46650500 CPU: 77130.7, 0.00974781/step Wall: 77130.7, 0.00974781/step, 9.06953 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46650500 1971.7084 10537.8391 6904.8197 98.8545 -81323.2482 544.6872 0.0000 0.0000 24203.6894 -37061.6499 307.5836 -61265.3393 -36888.1769 310.0318 -151.3740 -158.2884 349556.8193 12.5524 11.9035 LDB: ============= START OF LOAD BALANCING ============== 77132.8 LDB: ============== END OF LOAD BALANCING =============== 77132.8 LDB: =============== DONE WITH MIGRATION ================ 77132.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77133.2 LDB: Largest compute 2463 load 0.044099 is 13.4% of average load 0.329285 LDB: Average compute 0.012492 is 3.8% of average load 0.329285 LDB: TIME 77133.2 LOAD: AVG 0.329285 MAX 0.358391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77133.2 LOAD: AVG 0.329285 MAX 0.358391 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77133.2 LOAD: AVG 0.329285 MAX 0.348159 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77133.2 LDB: =============== DONE WITH MIGRATION ================ 77133.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46651000 -178.624 -258.083 -61.4065 -258.083 10.4098 485.508 -61.4065 485.508 -52.2654 GPRESSURE: 46651000 -78.6411 -165.962 -80.7263 -150.891 21.029 541.406 124.399 533.596 -68.4139 PRESSAVG: 46651000 34.7029 -38.5917 -20.0161 -38.5917 -24.6024 -1.65552 -20.0161 -1.65552 40.8118 GPRESSAVG: 46651000 35.6919 -37.3424 -16.749 -38.8163 -24.7808 -4.32525 -21.4838 -2.52567 40.607 TIMING: 46651000 CPU: 77135.5, 0.00969989/step Wall: 77135.5, 0.00969989/step, 9.02359 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46651000 1847.2624 10486.2335 6889.3249 88.2086 -81818.7229 839.9295 0.0000 0.0000 24489.3820 -37178.3820 311.2143 -61667.7640 -36996.0487 310.0921 -73.4932 -42.0087 351216.0139 16.9707 17.1727 PRESSURE: 46651500 -78.829 291.206 -40.7842 291.206 -619.818 -108.911 -40.7842 -108.911 194.138 GPRESSURE: 46651500 -50.218 154.375 87.8023 271.583 -500.171 -128.293 -43.816 -254.289 158.25 PRESSAVG: 46651500 -37.2096 -17.7811 92.7728 -17.7811 13.8545 0.437385 92.7728 0.437385 -34.9197 GPRESSAVG: 46651500 -37.6469 -17.1397 91.4861 -18.4632 15.7019 3.14061 91.9315 -4.68413 -36.0015 TIMING: 46651500 CPU: 77140.4, 0.00968346/step Wall: 77140.4, 0.00968346/step, 9.00696 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46651500 1878.6642 10413.5705 6907.9460 86.3185 -81725.7933 804.7391 0.0000 0.0000 24393.9294 -37240.6256 310.0012 -61634.5550 -37057.2827 309.6476 -168.1699 -130.7129 350800.6073 -19.4249 -19.3155 PRESSURE: 46652000 334.501 244.683 -261.359 244.683 -65.1967 288.998 -261.359 288.998 194.961 GPRESSURE: 46652000 377.822 48.1149 -236.238 119.821 128.926 185.111 -242.061 83.8388 59.4242 PRESSAVG: 46652000 -16.1156 -13.3231 75.8613 -13.3231 9.06073 -23.5266 75.8613 -23.5266 49.7593 GPRESSAVG: 46652000 -16.8669 -13.8322 75.5665 -13.9834 9.94974 -23.9301 76.0525 -22.8607 51.2166 TIMING: 46652000 CPU: 77145.2, 0.00965408/step Wall: 77145.2, 0.00965408/step, 8.97829 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46652000 1918.0304 10429.2093 6871.0549 83.2205 -81428.8884 664.1654 0.0000 0.0000 24272.1880 -37191.0199 308.4541 -61463.2079 -37023.5708 309.2012 154.7552 188.7242 349685.2609 14.2348 14.7665 LDB: ============= START OF LOAD BALANCING ============== 77148.3 LDB: ============== END OF LOAD BALANCING =============== 77148.3 LDB: =============== DONE WITH MIGRATION ================ 77148.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77148.7 LDB: Largest compute 95 load 0.043917 is 13.3% of average load 0.331381 LDB: Average compute 0.012451 is 3.8% of average load 0.331381 LDB: TIME 77148.7 LOAD: AVG 0.331381 MAX 0.353305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77148.7 LOAD: AVG 0.331381 MAX 0.353305 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77148.7 LOAD: AVG 0.331381 MAX 0.350854 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77148.7 LDB: =============== DONE WITH MIGRATION ================ 77148.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46652500 -509.175 -136.157 -167.956 -136.157 -105.22 223.387 -167.956 223.387 -129.12 GPRESSURE: 46652500 -465.719 42.3657 -248.522 -125.139 -44.7267 338.839 -190.608 255.292 -116.105 PRESSAVG: 46652500 41.5402 11.0144 22.6531 11.0144 -15.772 -44.5763 22.6531 -44.5763 -1.54264 GPRESSAVG: 46652500 41.7158 13.929 24.6293 11.3942 -17.5681 -45.4076 22.0948 -43.6561 -0.700976 TIMING: 46652500 CPU: 77150, 0.0096607/step Wall: 77150, 0.0096607/step, 8.98311 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46652500 1974.0018 10523.5060 6856.6398 89.3966 -81469.4065 626.4719 0.0000 0.0000 24362.2563 -37037.1340 309.5987 -61399.3903 -36867.0981 310.5528 -247.8383 -208.8505 352452.3253 8.0752 7.8156 PRESSURE: 46653000 183.846 -7.63635 -353.833 -7.63635 -322.215 34.1567 -353.833 34.1567 -269.147 GPRESSURE: 46653000 211.389 115.089 -239.73 -270.019 -336.41 24.9457 -265.609 -125.662 -235.121 PRESSAVG: 46653000 43.2651 -53.5914 14.3559 -53.5914 -37.0446 45.0227 14.3559 45.0227 37.6108 GPRESSAVG: 46653000 44.1213 -55.0865 15.1919 -54.5431 -38.545 45.2338 14.6409 44.8598 36.0262 TIMING: 46653000 CPU: 77154.9, 0.00971822/step Wall: 77154.9, 0.00971822/step, 9.03524 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46653000 1941.3080 10448.3083 6928.7866 92.9148 -81470.6224 677.1828 0.0000 0.0000 24214.4710 -37167.6509 307.7206 -61382.1218 -36987.7579 309.8890 -135.8387 -120.0474 350763.9179 14.6104 13.8675 PRESSURE: 46653500 576.914 6.14762 -145.434 6.14762 606.091 -126.3 -145.434 -126.3 363.674 GPRESSURE: 46653500 587.417 251.453 -322.574 -42.6031 534.626 -30.3969 37.689 -35.3078 425.227 PRESSAVG: 46653500 19.4231 -2.87694 27.9926 -2.87694 -48.0929 -34.7824 27.9926 -34.7824 11.7395 GPRESSAVG: 46653500 19.1793 -3.58266 25.8695 -1.11254 -49.0387 -35.8183 28.6445 -36.1944 11.436 TIMING: 46653500 CPU: 77159.7, 0.00965217/step Wall: 77159.7, 0.00965217/step, 8.9725 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46653500 1892.3860 10486.5127 6895.5862 95.4910 -81510.3591 753.2354 0.0000 0.0000 24449.5348 -36937.6131 310.7079 -61387.1478 -36753.9932 309.2786 515.5597 515.7570 350337.8495 -5.6434 -6.1412 LDB: ============= START OF LOAD BALANCING ============== 77163.8 LDB: ============== END OF LOAD BALANCING =============== 77163.8 LDB: =============== DONE WITH MIGRATION ================ 77163.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77164.2 LDB: Largest compute 95 load 0.045118 is 13.7% of average load 0.330374 LDB: Average compute 0.012430 is 3.8% of average load 0.330374 LDB: TIME 77164.2 LOAD: AVG 0.330374 MAX 0.353621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77164.2 LOAD: AVG 0.330374 MAX 0.353621 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77164.2 LOAD: AVG 0.330374 MAX 0.349321 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77164.2 LDB: =============== DONE WITH MIGRATION ================ 77164.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46654000 -9.50918 -288.299 -350.97 -288.299 50.901 -259.006 -350.97 -259.006 -119.225 GPRESSURE: 46654000 -72.5187 -147.115 -428.639 -146.751 98.5986 -237.894 -343.478 -57.2641 -74.4574 PRESSAVG: 46654000 30.019 -23.2221 4.78331 -23.2221 -48.453 -41.8477 4.78331 -41.8477 -10.1184 GPRESSAVG: 46654000 30.0702 -21.1107 5.99473 -23.6072 -48.4096 -42.6172 4.23159 -41.4669 -10.3791 TIMING: 46654000 CPU: 77164.6, 0.0097381/step Wall: 77164.6, 0.0097381/step, 9.05102 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46654000 1934.0880 10510.0807 6943.7918 80.8560 -81463.9977 687.0057 0.0000 0.0000 24659.0253 -36649.1502 313.3701 -61308.1754 -36478.2622 310.7765 -25.9445 -16.1258 350780.6955 -9.5175 -9.5728 PRESSURE: 46654500 -296.803 41.9876 110.351 41.9876 -523.06 260.819 110.351 260.819 229.367 GPRESSURE: 46654500 -331.501 111.099 212.354 4.86449 -380.197 160.368 202.566 235.382 195.432 PRESSAVG: 46654500 113.823 -26.0061 56.6049 -26.0061 -18.8857 -32.3411 56.6049 -32.3411 24.843 GPRESSAVG: 46654500 111.761 -26.7724 58.125 -27.9943 -18.1753 -30.5951 56.6064 -33.5057 26.4101 TIMING: 46654500 CPU: 77169.4, 0.00958836/step Wall: 77169.4, 0.00958836/step, 8.91052 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46654500 1876.2268 10423.5255 6919.4836 86.8040 -81167.4314 594.0908 0.0000 0.0000 24453.8561 -36813.4446 310.7628 -61267.3006 -36640.1947 312.1755 -196.8322 -172.0888 351100.6899 39.9268 39.9986 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 -405.883 178.127 10.4153 178.127 -298.369 -99.4677 10.4153 -99.4677 149.421 GPRESSURE: 46655000 -224.398 125.966 55.7439 204.779 -245.464 -51.5962 -107.675 32.9365 -24.7113 PRESSAVG: 46655000 17.0355 -59.2969 14.5437 -59.2969 0.263935 -16.9741 14.5437 -16.9741 16.6332 GPRESSAVG: 46655000 17.8133 -60.2211 13.5027 -57.492 -1.63345 -17.1111 17.3237 -15.3501 16.2395 TIMING: 46655000 CPU: 77174.2, 0.00968969/step Wall: 77174.2, 0.00968969/step, 9.00334 hours remaining, 3951.871094 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: 46655000 1917.3221 10568.1075 6911.1338 97.4704 -81415.3492 712.4958 0.0000 0.0000 24404.2857 -36804.5339 310.1328 -61208.8196 -36623.5506 311.5888 -184.9439 -164.8578 352211.3666 11.3109 10.8065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46655000 LDB: ============= START OF LOAD BALANCING ============== 77179.3 LDB: ============== END OF LOAD BALANCING =============== 77179.3 LDB: =============== DONE WITH MIGRATION ================ 77179.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77179.7 LDB: Largest compute 95 load 0.042453 is 12.9% of average load 0.329909 LDB: Average compute 0.012445 is 3.8% of average load 0.329909 LDB: TIME 77179.7 LOAD: AVG 0.329909 MAX 0.367274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77179.7 LOAD: AVG 0.329909 MAX 0.367274 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77179.7 LOAD: AVG 0.329909 MAX 0.349349 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77179.7 LDB: =============== DONE WITH MIGRATION ================ 77179.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46655500 123.689 -147.806 104.4 -147.806 -589.971 3.33982 104.4 3.33982 104.997 GPRESSURE: 46655500 14.1456 -303.128 -53.047 -154.184 -517.46 -104.376 148.526 95.9733 187.163 PRESSAVG: 46655500 60.0355 8.3059 -0.704824 8.3059 -80.985 3.52843 -0.704824 3.52843 12.367 GPRESSAVG: 46655500 61.4161 8.83544 -1.62346 9.0451 -82.6147 3.2648 -1.70706 2.42874 13.4513 TIMING: 46655500 CPU: 77179, 0.00961532/step Wall: 77179, 0.00961531/step, 8.93289 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46655500 1926.1284 10591.3973 6993.6536 88.2790 -81503.8981 615.3745 0.0000 0.0000 24443.2563 -36845.8090 310.6281 -61289.0653 -36683.7718 311.4518 -120.4284 -105.3839 349740.3657 -2.8609 -2.5824 PRESSURE: 46656000 413.407 219.938 -107.301 219.938 197.258 -112.945 -107.301 -112.945 40.2535 GPRESSURE: 46656000 360.539 92.4538 12.9332 115.289 252.674 -109.748 -136.947 -99.8008 83.1982 PRESSAVG: 46656000 -20.7074 4.44949 40.0998 4.44949 -0.444545 3.40616 40.0998 3.40616 15.7838 GPRESSAVG: 46656000 -20.5661 4.0444 39.7944 6.74161 0.718652 2.46945 40.2166 3.60485 14.4679 TIMING: 46656000 CPU: 77183.9, 0.00969271/step Wall: 77183.9, 0.00969271/step, 9.00345 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46656000 1892.9939 10455.5242 6905.3632 85.3840 -81508.0830 480.8750 0.0000 0.0000 24541.0955 -37146.8473 311.8714 -61687.9427 -36959.5560 310.7676 216.9729 232.1373 349003.1925 -1.7894 -1.7932 PRESSURE: 46656500 103.068 -63.7475 -242.297 -63.7475 -451.685 -48.0131 -242.297 -48.0131 482.526 GPRESSURE: 46656500 -6.16714 -70.1087 -255.721 68.8828 -279.245 -5.77287 -219.945 -53.5135 536.154 PRESSAVG: 46656500 21.4235 22.4469 5.58923 22.4469 29.5762 -27.7546 5.58923 -27.7546 -22.7622 GPRESSAVG: 46656500 21.6795 21.2406 3.27882 20.5247 31.1396 -28.1977 3.95331 -30.5562 -24.0217 TIMING: 46656500 CPU: 77188.7, 0.00976793/step Wall: 77188.7, 0.00976792/step, 9.07196 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46656500 1905.4734 10513.9274 6892.8754 80.4037 -81351.0533 569.6013 0.0000 0.0000 24211.7925 -37176.9798 307.6866 -61388.7722 -37007.8818 309.7018 44.6362 83.5808 349727.4183 9.4125 9.5991 LDB: ============= START OF LOAD BALANCING ============== 77194.8 LDB: ============== END OF LOAD BALANCING =============== 77194.8 LDB: =============== DONE WITH MIGRATION ================ 77194.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77195.2 LDB: Largest compute 107 load 0.041812 is 12.7% of average load 0.329166 LDB: Average compute 0.012489 is 3.8% of average load 0.329166 LDB: TIME 77195.2 LOAD: AVG 0.329166 MAX 0.355866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77195.2 LOAD: AVG 0.329166 MAX 0.355866 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77195.2 LOAD: AVG 0.329166 MAX 0.348005 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77195.2 LDB: =============== DONE WITH MIGRATION ================ 77195.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46657000 -790.901 14.3867 -15.6644 14.3867 -485.182 -463.549 -15.6644 -463.549 -154.97 GPRESSURE: 46657000 -802.674 16.6657 -29.7793 -228.302 -336.195 -312.343 141.679 -281.239 -221.308 PRESSAVG: 46657000 -2.7491 -4.22662 -47.6613 -4.22662 -15.9957 14.5662 -47.6613 14.5662 16.5941 GPRESSAVG: 46657000 -1.3457 -6.35964 -45.0076 -5.45559 -16.3795 15.0458 -47.4896 16.4196 15.3683 TIMING: 46657000 CPU: 77193.6, 0.00973239/step Wall: 77193.6, 0.00973239/step, 9.03761 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46657000 1908.2931 10401.6785 6901.6785 93.8261 -81599.9151 625.5234 0.0000 0.0000 24377.2633 -37291.6523 309.7894 -61668.9156 -37105.7412 309.2920 -477.0177 -453.3922 349552.3530 -0.7169 -0.7856 PRESSURE: 46657500 -1166.11 30.6982 -51.6188 30.6982 -503.773 -165.815 -51.6188 -165.815 -536.643 GPRESSURE: 46657500 -984.32 -81.3903 88.4868 -64.6308 -640.589 -211.863 -226.121 -42.1138 -463.844 PRESSAVG: 46657500 40.3275 -27.5055 -62.1767 -27.5055 -62.9011 -13.2696 -62.1767 -13.2696 5.02509 GPRESSAVG: 46657500 41.818 -26.0921 -62.1487 -25.8811 -62.2498 -14.2673 -63.3181 -12.749 3.50057 TIMING: 46657500 CPU: 77198.5, 0.00971021/step Wall: 77198.5, 0.00971021/step, 9.01566 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46657500 1924.9729 10541.4284 6907.7920 73.9231 -81235.8376 293.1912 0.0000 0.0000 24480.7438 -37013.7863 311.1045 -61494.5301 -36828.8886 310.1714 -735.5090 -696.2511 350719.0625 -5.8495 -5.6438 PRESSURE: 46658000 -202.55 -42.9442 2.44491 -42.9442 132.492 -40.8926 2.44491 -40.8926 279.148 GPRESSURE: 46658000 -92.184 -171.008 239.42 -48.2696 125.176 -119.393 -164.231 51.3748 245.393 PRESSAVG: 46658000 27.4678 -67.5102 1.50157 -67.5102 -27.0603 -34.0819 1.50157 -34.0819 7.38231 GPRESSAVG: 46658000 27.8721 -66.1635 1.4797 -69.6116 -27.1001 -35.5709 3.57179 -34.3649 7.22756 TIMING: 46658000 CPU: 77203.3, 0.00966754/step Wall: 77203.3, 0.00966754/step, 8.9747 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46658000 1919.6210 10505.6063 6887.5817 86.8952 -81577.0560 738.3446 0.0000 0.0000 24476.9776 -36962.0296 311.0566 -61439.0072 -36778.4307 311.0540 69.6968 92.7948 350418.1064 2.5966 2.6665 PRESSURE: 46658500 -368.541 -398.32 51.7608 -398.32 489.201 -120.133 51.7608 -120.133 -202.432 GPRESSURE: 46658500 -265.117 -480.562 -101.025 -181.299 388.688 -157.542 -43.3535 -51.9807 -192.405 PRESSAVG: 46658500 20.3527 -45.3015 -48.3628 -45.3015 -3.50961 17.9894 -48.3628 17.9894 -17.5293 GPRESSAVG: 46658500 20.998 -46.331 -48.6166 -43.4754 -4.37258 20.3368 -48.9053 15.9292 -17.7989 TIMING: 46658500 CPU: 77208.1, 0.00969148/step Wall: 77208.1, 0.00969148/step, 8.99558 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46658500 1924.1903 10541.1417 6877.6518 89.3493 -81430.7970 724.9931 0.0000 0.0000 24370.9196 -36902.5512 309.7088 -61273.4708 -36726.7051 310.6716 -27.2576 -22.9449 350778.2405 -0.2287 -0.3911 LDB: ============= START OF LOAD BALANCING ============== 77210.3 LDB: ============== END OF LOAD BALANCING =============== 77210.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77210.3 LDB: ============= START OF LOAD BALANCING ============== 77210.7 LDB: Largest compute 2522 load 0.042894 is 13.0% of average load 0.330405 LDB: Average compute 0.012449 is 3.8% of average load 0.330405 LDB: TIME 77210.7 LOAD: AVG 0.330405 MAX 0.354065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77210.7 LOAD: AVG 0.330405 MAX 0.354065 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77210.7 LOAD: AVG 0.330405 MAX 0.349861 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77210.7 LDB: =============== DONE WITH MIGRATION ================ 77210.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46659000 -156.282 -82.3085 -51.1749 -82.3085 -116.636 -171.99 -51.1749 -171.99 78.4117 GPRESSURE: 46659000 -54.1988 -68.3772 9.23833 95.0877 -164.747 -234.106 -131.591 -135.152 103.36 PRESSAVG: 46659000 3.29416 -12.4425 -52.2208 -12.4425 10.3417 44.0418 -52.2208 44.0418 5.96492 GPRESSAVG: 46659000 4.09715 -12.6728 -52.0938 -10.2321 10.009 44.1563 -53.9561 45.3188 8.17095 TIMING: 46659000 CPU: 77213, 0.00975981/step Wall: 77213, 0.00975981/step, 9.05765 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46659000 1890.6959 10288.7893 6874.8312 112.4597 -81274.0448 556.7561 0.0000 0.0000 24589.8583 -36960.6542 312.4911 -61550.5125 -36777.8838 311.3576 -64.8352 -38.5289 350395.8618 6.5336 7.4257 PRESSURE: 46659500 -137.609 54.0827 192.991 54.0827 -311.094 -153.056 192.991 -153.056 4.52572 GPRESSURE: 46659500 -265.729 33.1725 152.137 21.5496 -301.862 -111.198 245.311 -159.323 206.868 PRESSAVG: 46659500 65.6674 1.44582 -13.4656 1.44582 -80.0385 12.96 -13.4656 12.96 3.02362 GPRESSAVG: 46659500 65.8014 3.5709 -13.1335 -1.11401 -80.9988 14.1692 -11.5512 13.388 2.89231 TIMING: 46659500 CPU: 77217.9, 0.00969952/step Wall: 77217.9, 0.00969952/step, 9.00035 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46659500 1934.8932 10440.7469 6904.5809 97.8703 -81320.3931 711.4260 0.0000 0.0000 24472.5647 -36758.3111 311.0005 -61230.8758 -36576.9070 311.3612 -148.0592 -120.2412 352096.2967 -3.7825 -4.1017 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 -27.5193 117.111 95.8639 117.111 104.929 -149.871 95.8639 -149.871 -187.366 GPRESSURE: 46660000 96.8291 330.431 200.65 76.5466 79.057 -48.6372 48.6624 -175.723 -231.344 PRESSAVG: 46660000 43.2849 43.3056 16.4067 43.3056 -15.3389 -29.6128 16.4067 -29.6128 6.93413 GPRESSAVG: 46660000 45.1304 43.2421 16.2549 44.4792 -16.9818 -27.9538 15.3276 -26.4201 6.60851 TIMING: 46660000 CPU: 77222.8, 0.00980737/step Wall: 77222.8, 0.00980737/step, 9.09906 hours remaining, 3951.871094 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: 46660000 1938.3562 10458.6177 6851.8966 74.9079 -81303.6143 799.9116 0.0000 0.0000 24374.1576 -36805.7666 309.7500 -61179.9243 -36622.5919 311.8939 -36.6520 -18.4858 351373.0160 11.6267 11.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46660000 LDB: ============= START OF LOAD BALANCING ============== 77225.9 LDB: ============== END OF LOAD BALANCING =============== 77225.9 LDB: =============== DONE WITH MIGRATION ================ 77225.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77226.3 LDB: Largest compute 2504 load 0.040665 is 12.3% of average load 0.329683 LDB: Average compute 0.012423 is 3.8% of average load 0.329683 LDB: TIME 77226.3 LOAD: AVG 0.329683 MAX 0.357211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77226.3 LOAD: AVG 0.329683 MAX 0.357211 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77226.3 LOAD: AVG 0.329683 MAX 0.348809 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77226.3 LDB: =============== DONE WITH MIGRATION ================ 77226.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46660500 518.07 -127.046 526.425 -127.046 415.251 54.8296 526.425 54.8296 242.897 GPRESSURE: 46660500 492.969 -49.8049 404.926 -269.812 465.874 180.511 375.211 -89.2138 324.685 PRESSAVG: 46660500 3.24191 18.8277 9.56886 18.8277 -91.1931 13.2011 9.56886 13.2011 -1.8289 GPRESSAVG: 46660500 4.19957 16.1917 9.72806 19.479 -88.355 12.2388 7.37026 12.433 -1.47725 TIMING: 46660500 CPU: 77227.7, 0.00975853/step Wall: 77227.7, 0.00975853/step, 9.05239 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46660500 1879.1062 10546.4393 6846.4908 86.6061 -81271.2783 751.2820 0.0000 0.0000 24374.9516 -36786.4023 309.7601 -61161.3538 -36595.4024 311.3458 392.0726 427.8430 351609.6134 -29.9267 -28.5442 PRESSURE: 46661000 372.312 -27.9924 -187.026 -27.9924 110.651 -162.382 -187.026 -162.382 -16.0713 GPRESSURE: 46661000 438.948 67.6762 -127.236 -24.7085 174.401 -97.5816 -112.197 -214.459 -130.467 PRESSAVG: 46661000 43.8476 -20.7824 -42.0846 -20.7824 -49.9861 -50.3562 -42.0846 -50.3562 -15.539 GPRESSAVG: 46661000 42.4504 -19.3689 -42.0275 -20.0538 -50.9346 -50.2508 -40.2266 -49.6498 -15.062 TIMING: 46661000 CPU: 77232.5, 0.00972859/step Wall: 77232.5, 0.00972859/step, 9.02326 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46661000 1904.6647 10459.6337 6861.6342 88.7857 -81517.7104 616.2571 0.0000 0.0000 24594.6901 -36992.0448 312.5525 -61586.7350 -36812.5809 311.1761 155.6308 160.9605 350129.4875 -7.2259 -7.8487 PRESSURE: 46661500 191.334 221.343 252.037 221.343 -291.978 142.312 252.037 142.312 185.585 GPRESSURE: 46661500 183.112 267.677 78.741 -30.9981 -201.154 135.2 372.1 169.162 131.503 PRESSAVG: 46661500 24.0031 -46.3854 -0.255974 -46.3854 7.40747 44.2063 -0.255975 44.2063 -15.7918 GPRESSAVG: 46661500 24.4607 -46.1656 -0.046759 -46.5723 6.52725 44.1784 -2.50597 43.7136 -15.3525 TIMING: 46661500 CPU: 77237.4, 0.00971755/step Wall: 77237.4, 0.00971755/step, 9.01168 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46661500 1887.3877 10492.3072 6883.7602 87.5515 -81467.1371 748.0223 0.0000 0.0000 24568.0684 -36800.0396 312.2142 -61368.1080 -36616.0787 311.6044 28.3140 37.8203 351228.3182 5.2063 5.2118 LDB: ============= START OF LOAD BALANCING ============== 77241.5 LDB: ============== END OF LOAD BALANCING =============== 77241.5 LDB: =============== DONE WITH MIGRATION ================ 77241.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77241.9 LDB: Largest compute 2503 load 0.045429 is 13.8% of average load 0.329953 LDB: Average compute 0.012468 is 3.8% of average load 0.329953 LDB: TIME 77241.9 LOAD: AVG 0.329953 MAX 0.355922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77241.9 LOAD: AVG 0.329953 MAX 0.355922 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77241.9 LOAD: AVG 0.329953 MAX 0.349413 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77241.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77241.9 PRESSURE: 46662000 723.959 -6.86425 388.59 -6.86425 904.919 309.201 388.59 309.201 391.388 GPRESSURE: 46662000 706.46 102.116 367.615 -146.582 857.874 302.243 313.79 315.151 484.067 PRESSAVG: 46662000 22.9728 12.4873 -25.6573 12.4873 -78.3663 34.8211 -25.6573 34.8211 14.1248 GPRESSAVG: 46662000 23.1749 14.2781 -27.3176 11.3251 -79.6945 32.8037 -26.3078 33.0412 13.4883 TIMING: 46662000 CPU: 77242.2, 0.00970144/step Wall: 77242.2, 0.00970144/step, 8.99539 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46662000 1892.6270 10391.4023 6857.9288 93.8643 -81598.8999 802.0519 0.0000 0.0000 24513.8439 -37047.1818 311.5251 -61561.0257 -36868.6647 310.2446 673.4220 682.8003 349694.0886 -13.7562 -14.3438 PRESSURE: 46662500 -114.323 -301.645 -135.363 -301.645 37.8481 2.14436 -135.363 2.14436 -144.241 GPRESSURE: 46662500 2.80023 -94.1518 -142.195 -402.82 34.1028 164.95 -28.2509 53.0243 -198.709 PRESSAVG: 46662500 25.1975 -10.655 10.84 -10.655 -9.08128 3.5926 10.84 3.5926 5.93753 GPRESSAVG: 46662500 23.944 -11.8788 11.6047 -11.1734 -9.28839 3.51433 10.3758 1.56804 6.79519 TIMING: 46662500 CPU: 77247.1, 0.00971607/step Wall: 77247.1, 0.00971607/step, 9.00761 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46662500 1899.4963 10559.3333 6869.5737 94.8169 -81407.9346 756.3408 0.0000 0.0000 24538.0636 -36690.3099 311.8329 -61228.3735 -36517.1714 310.9603 -73.5720 -53.9354 352330.7054 7.3513 7.1503 PRESSURE: 46663000 -90.2485 113.395 -133.553 113.395 -418.531 -500.504 -133.553 -500.504 651.017 GPRESSURE: 46663000 -134.902 68.5666 -68.3079 -62.9905 -350.587 -604.444 -192.962 -294.942 670.462 PRESSAVG: 46663000 48.5603 26.0237 -30.056 26.0237 -66.3643 13.5042 -30.056 13.5042 16.2702 GPRESSAVG: 46663000 49.0985 25.8369 -28.9969 23.8749 -67.5804 12.4549 -32.503 13.3461 15.1304 TIMING: 46663000 CPU: 77251.9, 0.00965246/step Wall: 77251.9, 0.00965246/step, 8.9473 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46663000 1896.5132 10354.8009 6899.0564 97.1133 -81384.6076 626.6855 0.0000 0.0000 24629.2813 -36881.1569 312.9921 -61510.4382 -36703.1408 311.5970 47.4125 61.6579 351093.4005 -0.5113 -1.1171 LDB: ============= START OF LOAD BALANCING ============== 77257 LDB: ============== END OF LOAD BALANCING =============== 77257 LDB: =============== DONE WITH MIGRATION ================ 77257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77257.4 LDB: Largest compute 2619 load 0.041594 is 12.6% of average load 0.330096 LDB: Average compute 0.012476 is 3.8% of average load 0.330096 LDB: TIME 77257.4 LOAD: AVG 0.330096 MAX 0.354681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77257.4 LOAD: AVG 0.330096 MAX 0.354681 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77257.4 LOAD: AVG 0.330096 MAX 0.349666 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77257.4 LDB: =============== DONE WITH MIGRATION ================ 77257.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46663500 -213.595 -163.897 -276.371 -163.897 -716.277 -101.116 -276.371 -101.116 209.656 GPRESSURE: 46663500 -192.168 72.4396 -269.279 -102.551 -566.068 -64.6445 -267.072 -114.703 107.545 PRESSAVG: 46663500 71.0097 -41.2824 -29.2336 -41.2824 -53.9872 34.2216 -29.2336 34.2216 -2.0302 GPRESSAVG: 46663500 70.7448 -39.5323 -27.8707 -39.8849 -53.8779 34.7946 -28.5028 33.6088 -2.21289 TIMING: 46663500 CPU: 77256.8, 0.00970713/step Wall: 77256.8, 0.00970713/step, 8.99662 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46663500 1899.7430 10400.2142 6856.6501 105.5381 -81801.5631 747.4234 0.0000 0.0000 24572.5631 -37219.4313 312.2713 -61791.9944 -37042.0558 310.4031 -240.0721 -216.8972 351096.5813 4.9974 4.8847 PRESSURE: 46664000 215.204 -164.48 -155.563 -164.48 -9.41788 -89.6865 -155.563 -89.6865 -78.4306 GPRESSURE: 46664000 304.684 -227.976 -161.529 -199.618 26.1671 -107.93 -46.4856 -180.202 -226.892 PRESSAVG: 46664000 11.898 58.0411 -18.9023 58.0411 -6.61982 3.58757 -18.9023 3.58757 -23.4336 GPRESSAVG: 46664000 10.1318 56.7322 -18.7886 58.2576 -7.75616 1.86492 -18.0686 5.34819 -24.1856 TIMING: 46664000 CPU: 77261.6, 0.00968054/step Wall: 77261.6, 0.00968054/step, 8.97064 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46664000 1955.4745 10518.9126 6877.5912 86.2369 -81808.1135 843.5914 0.0000 0.0000 24423.9316 -37102.3752 310.3825 -61526.3068 -36923.1149 310.5700 42.4519 34.6533 350366.8580 -6.0518 -7.2700 PRESSURE: 46664500 -363.664 -2.10995 148.494 -2.10995 -515.591 258.364 148.494 258.364 326.239 GPRESSURE: 46664500 -229.264 98.5925 154.82 4.96404 -394.745 190.706 89.3251 72.0277 148.536 PRESSAVG: 46664500 -0.294878 -11.3188 -47.0811 -11.3188 45.7959 -4.60353 -47.0811 -4.60353 4.48623 GPRESSAVG: 46664500 -0.421142 -9.39207 -46.6818 -12.1675 46.4089 -6.43034 -47.8385 -4.78606 2.35355 TIMING: 46664500 CPU: 77266.5, 0.0097381/step Wall: 77266.5, 0.0097381/step, 9.02262 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46664500 1894.3346 10453.9913 6876.2892 103.8580 -81226.1265 480.3611 0.0000 0.0000 24725.5916 -36691.7007 314.2160 -61417.2923 -36510.2564 311.3862 -184.3390 -158.4909 351441.4637 16.6624 16.1138 LDB: ============= START OF LOAD BALANCING ============== 77272.5 LDB: ============== END OF LOAD BALANCING =============== 77272.5 LDB: =============== DONE WITH MIGRATION ================ 77272.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77272.9 LDB: Largest compute 107 load 0.044315 is 13.5% of average load 0.328480 LDB: Average compute 0.012455 is 3.8% of average load 0.328480 LDB: TIME 77272.9 LOAD: AVG 0.32848 MAX 0.355131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77272.9 LOAD: AVG 0.32848 MAX 0.355131 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77272.9 LOAD: AVG 0.32848 MAX 0.347113 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77272.9 LDB: =============== DONE WITH MIGRATION ================ 77272.9 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 130.382 46.9605 -12.7305 46.9605 -457.69 113.276 -12.7305 113.276 -497.59 GPRESSURE: 46665000 115.717 -112.455 -52.6758 70.8976 -474.099 71.8841 -74.1837 218.709 -415.835 PRESSAVG: 46665000 42.8373 -45.5673 -9.92162 -45.5673 -6.25418 26.9491 -9.92162 26.9491 35.8722 GPRESSAVG: 46665000 42.7015 -46.7469 -10.3449 -44.063 -6.04325 29.3377 -10.4844 25.0488 36.3854 TIMING: 46665000 CPU: 77271.3, 0.0096815/step Wall: 77271.3, 0.0096815/step, 8.96884 hours remaining, 3951.871094 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: 46665000 1902.7731 10497.1914 6953.0613 87.8724 -81308.9508 548.6236 0.0000 0.0000 24517.0401 -36802.3889 311.5657 -61319.4290 -36622.4448 311.9303 -274.9659 -258.0722 350644.4298 24.1518 24.3479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46665000 PRESSURE: 46665500 -94.1444 -38.0882 81.2807 -38.0882 -98.466 -120.975 81.2807 -120.975 -579.656 GPRESSURE: 46665500 -115.744 7.77908 113.924 -80.8629 -83.7844 -88.3209 161.302 -93.1615 -516.594 PRESSAVG: 46665500 53.6722 6.52128 -49.6612 6.52128 -29.981 -2.6331 -49.6612 -2.6331 -5.62124 GPRESSAVG: 46665500 53.7423 7.45994 -50.168 6.13633 -32.2118 -2.88449 -47.5024 -1.58615 -6.0429 TIMING: 46665500 CPU: 77276.2, 0.00973553/step Wall: 77276.2, 0.00973553/step, 9.01754 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46665500 1926.0126 10367.0731 6941.8610 103.6014 -80966.5926 347.1185 0.0000 0.0000 24493.1174 -36787.8086 311.2617 -61280.9260 -36608.2697 312.2470 -257.4221 -238.7075 351017.2758 6.0233 5.1625 PRESSURE: 46666000 554.359 306.356 -3.86361 306.356 -563.933 -1.56449 -3.86361 -1.56449 56.2298 GPRESSURE: 46666000 436.405 167.921 -87.4862 228.762 -487.978 -52.4472 -54.1326 -21.9633 77.331 PRESSAVG: 46666000 -24.0959 -8.25496 -32.8154 -8.25496 -27.8977 20.8428 -32.8154 20.8428 -12.0235 GPRESSAVG: 46666000 -24.276 -5.81792 -33.1059 -8.39523 -28.1017 19.9209 -32.6157 20.6502 -10.748 TIMING: 46666000 CPU: 77281.1, 0.0098271/step Wall: 77281.1, 0.0098271/step, 9.10099 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46666000 1844.7958 10429.2931 6930.7066 91.5648 -81100.7215 482.8699 0.0000 0.0000 24620.1087 -36701.3828 312.8755 -61321.4915 -36522.6549 311.5531 15.5520 8.5860 349664.7622 -21.3391 -21.0419 PRESSURE: 46666500 -285.119 -21.7054 32.2718 -21.7054 255.273 126.556 32.2718 126.556 -461.894 GPRESSURE: 46666500 -245.78 41.7149 173.992 -121.596 207.882 231.781 -37.2374 61.6591 -478.204 PRESSAVG: 46666500 23.2994 -9.56915 -60.2529 -9.56915 -39.9053 31.2777 -60.2529 31.2777 0.723593 GPRESSAVG: 46666500 21.2466 -10.3379 -61.7894 -12.8086 -39.2896 31.3179 -59.7067 31.3774 2.44625 TIMING: 46666500 CPU: 77285.9, 0.00968531/step Wall: 77285.9, 0.00968531/step, 8.96832 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46666500 1849.5201 10508.0471 6874.2706 85.3944 -81257.8465 479.2646 0.0000 0.0000 24398.4455 -37062.9041 310.0586 -61461.3496 -36890.5621 311.2628 -163.9135 -172.0338 350978.4707 -5.2941 -5.1989 LDB: ============= START OF LOAD BALANCING ============== 77288.1 LDB: ============== END OF LOAD BALANCING =============== 77288.1 LDB: =============== DONE WITH MIGRATION ================ 77288.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77288.5 LDB: Largest compute 2503 load 0.043251 is 13.1% of average load 0.330010 LDB: Average compute 0.012437 is 3.8% of average load 0.330010 LDB: TIME 77288.5 LOAD: AVG 0.33001 MAX 0.351959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77288.5 LOAD: AVG 0.33001 MAX 0.351959 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77288.5 LOAD: AVG 0.33001 MAX 0.349407 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77288.5 LDB: =============== DONE WITH MIGRATION ================ 77288.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46667000 -188.64 141.2 8.8544 141.2 -224.583 -258.259 8.8544 -258.259 -210.766 GPRESSURE: 46667000 -95.9692 234.789 0.83614 124.664 -299.447 -206.254 230.545 -77.5843 -115.602 PRESSAVG: 46667000 -8.01614 -4.62641 10.2483 -4.62641 -45.9529 -25.7707 10.2483 -25.7707 7.11679 GPRESSAVG: 46667000 -7.90462 -3.96782 9.42532 -8.15344 -46.2882 -25.3463 9.80116 -26.2567 9.17227 TIMING: 46667000 CPU: 77290.8, 0.00972835/step Wall: 77290.8, 0.00972835/step, 9.00683 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46667000 1898.6300 10486.0249 6866.1246 91.0629 -81388.0007 482.4920 0.0000 0.0000 24461.7779 -37101.8884 310.8635 -61563.6663 -36927.1158 310.9261 -207.9964 -170.3396 350815.5828 -15.6174 -15.0069 PRESSURE: 46667500 541.737 -183.263 80.9061 -183.263 476.353 -67.1222 80.9061 -67.1222 -25.5506 GPRESSURE: 46667500 498.551 -26.6941 234.857 -108.862 579.166 52.1423 188.485 -65.9559 0.283337 PRESSAVG: 46667500 66.6362 36.9579 22.6373 36.9579 -54.1309 34.4833 22.6373 34.4833 -38.3965 GPRESSAVG: 46667500 66.5296 35.0778 23.8867 38.4834 -54.8107 33.1847 22.3229 34.8101 -36.6476 TIMING: 46667500 CPU: 77295.7, 0.00980081/step Wall: 77295.7, 0.00980081/step, 9.07256 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46667500 1913.8198 10544.6656 6816.9296 97.6384 -81860.1574 758.9634 0.0000 0.0000 24379.8359 -37348.3047 309.8221 -61728.1406 -37174.5317 310.7493 330.8464 359.3334 348798.5368 -8.6304 -8.3096 PRESSURE: 46668000 -150.763 36.6465 20.8528 36.6465 220.363 -19.3093 20.8528 -19.3093 349.014 GPRESSURE: 46668000 26.7055 -98.5463 -101.003 91.496 59.1505 -234.178 -78.6077 -136.527 371.795 PRESSAVG: 46668000 -7.38339 16.5107 32.2831 16.5107 26.4064 -31.0607 32.2831 -31.0607 -13.3348 GPRESSAVG: 46668000 -6.88142 18.3145 31.7182 13.8967 29.3515 -30.9368 33.5315 -30.3733 -14.3312 TIMING: 46668000 CPU: 77300.6, 0.00971517/step Wall: 77300.6, 0.00971517/step, 8.99193 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46668000 1863.3440 10428.3142 6853.2900 71.9960 -81863.4469 587.5371 0.0000 0.0000 24465.8961 -37593.0695 310.9158 -62058.9656 -37406.0124 310.0057 139.5379 152.5503 348598.5558 1.8961 2.7129 LDB: ============= START OF LOAD BALANCING ============== 77303.7 LDB: ============== END OF LOAD BALANCING =============== 77303.7 LDB: =============== DONE WITH MIGRATION ================ 77303.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77304.1 LDB: Largest compute 628 load 0.042963 is 13.0% of average load 0.330687 LDB: Average compute 0.012495 is 3.8% of average load 0.330687 LDB: TIME 77304.1 LOAD: AVG 0.330687 MAX 0.35712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77304.1 LOAD: AVG 0.330687 MAX 0.35712 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77304.1 LOAD: AVG 0.330687 MAX 0.350063 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77304.1 LDB: =============== DONE WITH MIGRATION ================ 77304.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46668500 252.58 84.4898 175.934 84.4898 591.705 69.0805 175.934 69.0805 32.0586 GPRESSURE: 46668500 291.569 69.3897 48.2695 138.46 614.797 190.868 258.289 191.772 43.6295 PRESSAVG: 46668500 -20.6337 2.96945 42.3275 2.96945 33.9407 30.9308 42.3275 30.9308 0.128714 GPRESSAVG: 46668500 -20.0362 1.64386 43.739 5.14864 35.2247 31.706 40.7935 30.3415 -0.559463 TIMING: 46668500 CPU: 77305.4, 0.00972216/step Wall: 77305.4, 0.00972216/step, 8.99705 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46668500 1909.8228 10423.3782 6890.2543 93.3574 -81680.4539 610.2142 0.0000 0.0000 24469.6637 -37283.7634 310.9637 -61753.4271 -37103.1793 309.9683 292.1147 316.6653 350017.1516 4.4786 4.8763 PRESSURE: 46669000 199.443 175.628 20.6562 175.628 329.252 -118.906 20.6562 -118.906 -439.973 GPRESSURE: 46669000 119.205 220.895 60.646 45.2287 403.15 -169.487 217.688 -197.716 -418.144 PRESSAVG: 46669000 -5.53167 3.45916 0.500003 3.45916 28.8746 -15.7654 0.500003 -15.7654 -1.5527 GPRESSAVG: 46669000 -4.1536 3.63984 2.04972 1.9344 29.9063 -15.0723 -0.0508917 -14.3653 -2.83141 TIMING: 46669000 CPU: 77310.2, 0.00965213/step Wall: 77310.2, 0.00965213/step, 8.93091 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46669000 1954.1706 10519.0370 6810.2268 97.0124 -81311.0743 392.3166 0.0000 0.0000 24505.1286 -37033.1821 311.4144 -61538.3108 -36859.4199 310.8267 29.5737 34.7371 349627.9773 7.2634 7.6404 PRESSURE: 46669500 -304.905 -118.218 -10.549 -118.218 -322.901 -13.3735 -10.549 -13.3735 78.758 GPRESSURE: 46669500 -202.774 -232.1 -23.4723 -151.982 -331.904 59.9055 -355.634 38.1879 121.607 PRESSAVG: 46669500 -11.0187 -44.2166 -39.7126 -44.2166 -18.0239 26.3822 -39.7126 26.3822 10.8343 GPRESSAVG: 46669500 -9.76857 -44.3245 -39.7556 -42.3714 -19.8724 26.3757 -39.3478 25.8466 10.2244 TIMING: 46669500 CPU: 77315.1, 0.00967152/step Wall: 77315.1, 0.00967152/step, 8.9475 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46669500 1938.6275 10457.0988 6840.1104 97.6017 -81454.7655 604.0767 0.0000 0.0000 24664.3430 -36852.9074 313.4377 -61517.2504 -36662.0404 312.1269 -183.0161 -137.6901 349056.5465 -6.0694 -6.4722 LDB: ============= START OF LOAD BALANCING ============== 77319.2 LDB: ============== END OF LOAD BALANCING =============== 77319.2 LDB: =============== DONE WITH MIGRATION ================ 77319.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77319.6 LDB: Largest compute 2615 load 0.042407 is 12.8% of average load 0.330133 LDB: Average compute 0.012511 is 3.8% of average load 0.330133 LDB: TIME 77319.6 LOAD: AVG 0.330133 MAX 0.354982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77319.6 LOAD: AVG 0.330133 MAX 0.354982 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77319.6 LOAD: AVG 0.330133 MAX 0.349734 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77319.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77319.6 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 207.298 31.2612 219.824 31.2612 -167.241 -225.422 219.824 -225.422 -368.728 GPRESSURE: 46670000 92.4431 -36.3936 118.019 101.182 -47.5853 -250.183 208.499 -292.408 -316.917 PRESSAVG: 46670000 44.4992 26.0059 -57.5522 26.0059 -41.1773 14.0398 -57.5522 14.0398 -20.1178 GPRESSAVG: 46670000 46.5709 25.9273 -59.6796 25.6492 -40.0506 13.9208 -59.757 14.583 -19.9787 TIMING: 46670000 CPU: 77320, 0.00979935/step Wall: 77320, 0.00979935/step, 9.0644 hours remaining, 3951.871094 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: 46670000 1925.7447 10443.4569 6860.3547 86.9432 -81537.2072 589.2953 0.0000 0.0000 24617.0190 -37014.3935 312.8363 -61631.4124 -36837.8615 311.2617 -109.5570 -90.6865 348960.1466 -5.5987 -4.4861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46670000 PRESSURE: 46670500 -279.012 -10.5423 -252.296 -10.5423 -163.866 66.8921 -252.296 66.8921 104.281 GPRESSURE: 46670500 -382.762 68.1256 -241.481 -22.2975 -98.4982 84.5132 -317.058 -5.22729 171.992 PRESSAVG: 46670500 37.001 -15.6658 49.6094 -15.6658 -36.9521 -4.34866 49.6094 -4.34866 8.44139 GPRESSAVG: 46670500 39.4451 -13.9873 48.9516 -13.7506 -36.4268 -3.77059 50.4345 -2.76243 8.18074 TIMING: 46670500 CPU: 77324.8, 0.00971681/step Wall: 77324.8, 0.00971681/step, 8.9867 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46670500 1889.5775 10446.0258 6885.9020 94.6116 -81690.6721 715.9937 0.0000 0.0000 24511.3798 -37147.1817 311.4938 -61658.5615 -36969.4976 310.3191 -112.8656 -103.0891 349623.9011 2.8301 3.7330 PRESSURE: 46671000 -434.671 -158.92 -9.77255 -158.92 -248.181 -29.4697 -9.77255 -29.4697 -126.538 GPRESSURE: 46671000 -310.521 -101.978 -2.32773 13.1501 -263.192 -114.977 -17.9861 -71.43 -248.074 PRESSAVG: 46671000 12.4881 2.58769 41.2584 2.58769 -43.4908 3.59902 41.2584 3.59902 3.10203 GPRESSAVG: 46671000 12.7909 3.05623 40.9549 3.33024 -42.9368 3.0424 41.4495 3.74911 2.77724 TIMING: 46671000 CPU: 77329.7, 0.00971534/step Wall: 77329.7, 0.00971534/step, 8.98399 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46671000 1903.9227 10506.2149 6887.2696 98.6571 -81312.4925 521.4567 0.0000 0.0000 24358.4346 -37036.5371 309.5502 -61394.9716 -36863.3894 310.0502 -269.7965 -273.9287 349660.2665 -9.3002 -9.1229 LDB: ============= START OF LOAD BALANCING ============== 77334.8 LDB: ============== END OF LOAD BALANCING =============== 77334.8 LDB: =============== DONE WITH MIGRATION ================ 77334.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77335.2 LDB: Largest compute 2811 load 0.042552 is 12.9% of average load 0.330489 LDB: Average compute 0.012462 is 3.8% of average load 0.330489 LDB: TIME 77335.2 LOAD: AVG 0.330489 MAX 0.368105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77335.2 LOAD: AVG 0.330489 MAX 0.368105 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77335.2 LOAD: AVG 0.330489 MAX 0.349229 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77335.2 LDB: =============== DONE WITH MIGRATION ================ 77335.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46671500 -204.687 204.176 -137.016 204.176 52.8713 -247.726 -137.016 -247.726 -216.058 GPRESSURE: 46671500 -171.581 125.777 -174.126 215.389 120.528 -155.148 -49.6197 -228.975 -266.522 PRESSAVG: 46671500 46.5342 -31.1294 12.8295 -31.1294 -64.8165 -36.9125 12.8295 -36.9125 -14.7976 GPRESSAVG: 46671500 46.6191 -32.1501 12.3566 -31.874 -63.729 -37.0548 13.0499 -37.117 -14.5642 TIMING: 46671500 CPU: 77334.5, 0.00962963/step Wall: 77334.5, 0.00962963/step, 8.90339 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46671500 1905.6825 10409.2175 6948.7120 97.6928 -81275.9076 495.7407 0.0000 0.0000 24506.3659 -36912.4963 311.4301 -61418.8622 -36730.0995 310.7541 -122.6249 -105.8585 350003.8319 -11.0266 -10.5580 PRESSURE: 46672000 270.999 -180.95 -342.668 -180.95 -387.205 -551.187 -342.668 -551.187 250.039 GPRESSURE: 46672000 339.77 -100.492 -220.055 -3.23827 -297.288 -510.562 -359.907 -570.669 211.788 PRESSAVG: 46672000 5.66098 -28.2071 -19.8747 -28.2071 -14.818 -32.6162 -19.8747 -32.6162 7.36524 GPRESSAVG: 46672000 4.39014 -29.7492 -16.7865 -30.6387 -17.2469 -33.5561 -18.298 -30.5179 8.79917 TIMING: 46672000 CPU: 77339.3, 0.00961877/step Wall: 77339.3, 0.00961877/step, 8.89202 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46672000 1869.6011 10453.5040 6939.0699 91.2843 -81168.1861 470.6947 0.0000 0.0000 24426.7711 -36917.2609 310.4186 -61344.0321 -36736.8903 311.3232 44.6109 84.7567 349930.2964 -0.5973 -1.3525 PRESSURE: 46672500 -186.05 243.923 10.5573 243.923 -284.425 63.5315 10.5573 63.5315 -119.125 GPRESSURE: 46672500 -118.148 157.674 2.26768 239.526 -327.169 -43.1764 97.5015 103.497 -59.3941 PRESSAVG: 46672500 31.6175 21.086 0.849215 21.086 13.7385 -9.21598 0.849215 -9.21598 -4.61603 GPRESSAVG: 46672500 30.6432 21.987 -0.135257 22.0888 14.5065 -11.0692 -0.672817 -10.1647 -4.95812 TIMING: 46672500 CPU: 77344.2, 0.00967902/step Wall: 77344.2, 0.00967902/step, 8.94637 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46672500 1930.9988 10559.5194 6918.3439 79.6892 -81735.7689 684.0213 0.0000 0.0000 24578.6619 -36984.5344 312.3488 -61563.1963 -36810.5213 311.5459 -196.5331 -168.2369 348862.7489 13.5800 13.3972 LDB: ============= START OF LOAD BALANCING ============== 77350.2 LDB: ============== END OF LOAD BALANCING =============== 77350.2 LDB: =============== DONE WITH MIGRATION ================ 77350.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77350.6 LDB: Largest compute 107 load 0.042897 is 13.0% of average load 0.329478 LDB: Average compute 0.012455 is 3.8% of average load 0.329478 LDB: TIME 77350.6 LOAD: AVG 0.329478 MAX 0.359742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77350.6 LOAD: AVG 0.329478 MAX 0.359742 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77350.6 LOAD: AVG 0.329478 MAX 0.348924 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77350.6 LDB: =============== DONE WITH MIGRATION ================ 77350.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46673000 88.8225 -82.9656 -100.124 -82.9656 -279.916 -296.693 -100.124 -296.693 37.4333 GPRESSURE: 46673000 21.015 -147.006 -97.2889 -210.963 -196.305 -283.08 -15.1064 -213.256 -0.392335 PRESSAVG: 46673000 4.82682 -4.13039 38.0257 -4.13039 24.2258 -63.1988 38.0257 -63.1988 -12.3651 GPRESSAVG: 46673000 3.57895 -5.28896 38.7294 -4.26757 25.0954 -61.8414 40.5783 -63.8036 -13.935 TIMING: 46673000 CPU: 77349, 0.00976328/step Wall: 77349, 0.00976328/step, 9.0229 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46673000 1881.0791 10462.4892 6935.8068 102.6702 -81429.8547 630.1655 0.0000 0.0000 24513.8322 -36903.8117 311.5250 -61417.6439 -36723.6894 311.0292 -51.2200 -58.5609 350439.8434 5.5625 4.9131 PRESSURE: 46673500 -40.6865 40.4155 -508.226 40.4155 746.39 333.822 -508.226 333.822 -27.5061 GPRESSURE: 46673500 -60.1403 31.6238 -506.326 129.708 716.422 405.986 -370.837 188.719 65.1695 PRESSAVG: 46673500 58.2763 -37.6666 54.0304 -37.6666 -22.85 23.3585 54.0304 23.3585 5.84181 GPRESSAVG: 46673500 57.603 -38.4934 52.2034 -35.8875 -24.153 23.7448 51.1906 23.7035 5.39603 TIMING: 46673500 CPU: 77353.9, 0.00980463/step Wall: 77353.9, 0.00980463/step, 9.05975 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46673500 1970.3883 10446.3349 6904.9806 86.9055 -81575.3238 691.4454 0.0000 0.0000 24327.0846 -37148.1846 309.1518 -61475.2692 -36968.3495 311.0699 226.0657 240.4839 349334.4869 13.7560 12.9487 PRESSURE: 46674000 649.643 126.713 -101.49 126.713 132.182 -118.076 -101.49 -118.076 -26.6221 GPRESSURE: 46674000 540.849 182.735 4.96232 158.374 271.029 -187.319 -186.231 -167.473 8.47011 PRESSAVG: 46674000 87.789 19.2862 21.2746 19.2862 -2.92059 0.277108 21.2746 0.277108 14.5247 GPRESSAVG: 46674000 87.9904 20.4229 21.5365 18.8104 -3.89098 -0.101304 20.1151 -1.10584 14.1839 TIMING: 46674000 CPU: 77358.9, 0.00982204/step Wall: 77358.9, 0.00982204/step, 9.07448 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46674000 1893.1843 10440.9165 6933.0549 90.8498 -81568.9023 670.0759 0.0000 0.0000 24386.3638 -37154.4570 309.9051 -61540.8208 -36972.2001 310.6481 251.7344 273.4495 349820.0864 33.1311 32.7611 PRESSURE: 46674500 264.713 31.9718 -54.5516 31.9718 -6.81089 86.4481 -54.5516 86.4481 32.5128 GPRESSURE: 46674500 270.043 -159.245 20.797 -171.515 -11.6019 110.134 -64.065 88.2035 47.848 PRESSAVG: 46674500 46.6655 34.3851 30.4216 34.3851 -22.9964 6.83871 30.4216 6.83871 -11.5223 GPRESSAVG: 46674500 46.276 37.7528 29.7474 35.2274 -22.628 6.11986 30.2719 6.14965 -11.2987 TIMING: 46674500 CPU: 77363.7, 0.00970219/step Wall: 77363.7, 0.00970219/step, 8.9624 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46674500 1897.7975 10372.0793 6916.3929 88.3448 -81521.6854 596.5894 0.0000 0.0000 24490.1736 -37160.3079 311.2243 -61650.4815 -36981.0267 309.7618 96.8050 102.0965 350408.8303 4.0489 4.1164 LDB: ============= START OF LOAD BALANCING ============== 77365.9 LDB: ============== END OF LOAD BALANCING =============== 77365.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77365.9 LDB: ============= START OF LOAD BALANCING ============== 77366.3 LDB: Largest compute 107 load 0.044316 is 13.4% of average load 0.331701 LDB: Average compute 0.012485 is 3.8% of average load 0.331701 LDB: TIME 77366.3 LOAD: AVG 0.331701 MAX 0.358051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77366.3 LOAD: AVG 0.331701 MAX 0.358051 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77366.3 LOAD: AVG 0.331701 MAX 0.350902 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77366.3 LDB: =============== DONE WITH MIGRATION ================ 77366.3 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 223.129 -155.256 -5.15361 -155.256 -407.099 -52.7116 -5.15361 -52.7116 282.099 GPRESSURE: 46675000 208.024 -109.624 -75.3179 -155.351 -191.344 -20.8207 73.5566 -164.095 173.353 PRESSAVG: 46675000 -12.1284 -73.9001 123.914 -73.9001 -58.9066 -45.3602 123.914 -45.3602 7.57429 GPRESSAVG: 46675000 -10.9734 -73.9673 123.013 -73.3667 -57.8219 -44.7792 124.863 -45.9241 7.44995 TIMING: 46675000 CPU: 77368.6, 0.00980717/step Wall: 77368.6, 0.00980717/step, 9.05801 hours remaining, 3951.871094 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: 46675000 1884.0223 10387.4896 6896.2895 90.3253 -81653.3216 552.6000 0.0000 0.0000 24279.9008 -37562.6940 308.5521 -61842.5948 -37384.2285 309.8620 32.7097 63.3444 349510.8344 -21.1536 -20.4484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46675000 PRESSURE: 46675500 -131.644 185.9 -233.064 185.9 -211.528 -335.773 -233.064 -335.773 255.477 GPRESSURE: 46675500 -17.0734 152.589 -256.489 147.355 -213.567 -222.485 -275.155 -483.772 251.597 PRESSAVG: 46675500 53.7665 -27.4484 3.3513 -27.4484 -63.3794 -8.75129 3.3513 -8.75129 13.1775 GPRESSAVG: 46675500 55.3307 -28.451 3.83322 -29.3728 -62.9342 -9.77004 0.831561 -8.2193 11.2275 TIMING: 46675500 CPU: 77373.5, 0.00975769/step Wall: 77373.5, 0.00975769/step, 9.01096 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46675500 1924.0220 10453.0509 6881.8702 96.9487 -81582.7661 560.9269 0.0000 0.0000 24443.1082 -37222.8392 310.6262 -61665.9474 -37041.3179 308.7118 -29.2316 6.9855 349120.4815 1.1882 1.2080 PRESSURE: 46676000 -290.863 225.032 265.167 225.032 -103.827 163.39 265.167 163.39 -217.263 GPRESSURE: 46676000 -248.699 145.188 213.502 142.269 -178.961 13.5376 306.419 241.525 -181.668 PRESSAVG: 46676000 48.7934 -30.8859 -21.1801 -30.8859 -41.3929 -6.71567 -21.1801 -6.71567 0.0619043 GPRESSAVG: 46676000 47.0352 -31.5895 -22.9249 -30.4793 -40.5935 -7.45145 -21.9766 -9.26463 0.757114 TIMING: 46676000 CPU: 77378.4, 0.00981121/step Wall: 77378.4, 0.00981121/step, 9.05901 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46676000 1946.8355 10433.2100 6943.3824 85.7944 -81507.7845 573.7874 0.0000 0.0000 24449.3646 -37075.4101 310.7057 -61524.7747 -36901.3264 309.9268 -203.9843 -203.1094 351115.1360 2.4875 2.3996 LDB: ============= START OF LOAD BALANCING ============== 77381.6 LDB: ============== END OF LOAD BALANCING =============== 77381.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77381.6 LDB: ============= START OF LOAD BALANCING ============== 77382 LDB: Largest compute 2796 load 0.045901 is 13.8% of average load 0.331581 LDB: Average compute 0.012467 is 3.8% of average load 0.331581 LDB: TIME 77382 LOAD: AVG 0.331581 MAX 0.371354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77382 LOAD: AVG 0.331581 MAX 0.371354 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77382 LOAD: AVG 0.331581 MAX 0.35094 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77382 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77382 PRESSURE: 46676500 -257.968 195.01 149.879 195.01 -456.945 -98.4925 149.879 -98.4925 -685.93 GPRESSURE: 46676500 -342.726 57.6732 166.574 58.6873 -278.043 -263.358 2.40278 -10.7225 -695.477 PRESSAVG: 46676500 34.0607 -82.296 35.6556 -82.296 -57.2168 21.3896 35.6556 21.3896 -7.32875 GPRESSAVG: 46676500 35.9767 -81.2888 36.034 -81.9978 -57.8423 20.7607 34.9077 23.5789 -6.39182 TIMING: 46676500 CPU: 77383.3, 0.00977678/step Wall: 77383.3, 0.00977678/step, 9.02587 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46676500 1865.4068 10436.0051 6922.6279 87.3332 -81049.7559 255.9922 0.0000 0.0000 24431.1663 -37051.2245 310.4744 -61482.3908 -36871.3662 310.3607 -466.9477 -438.7486 350984.6161 -10.1616 -9.4191 PRESSURE: 46677000 -70.054 35.1348 108.702 35.1348 -546.491 -815.273 108.702 -815.273 58.3678 GPRESSURE: 46677000 -70.6948 -66.9594 71.3582 22.385 -507.156 -593.158 114.475 -649.465 52.0958 PRESSAVG: 46677000 28.2599 4.93665 42.5924 4.93665 -23.3197 5.1329 42.5924 5.1329 -1.81104 GPRESSAVG: 46677000 28.9229 6.01774 43.3546 6.77113 -23.7817 5.47346 44.7254 4.59948 -2.2133 TIMING: 46677000 CPU: 77388.2, 0.00980061/step Wall: 77388.2, 0.00980061/step, 9.04651 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46677000 1879.5422 10395.8336 6870.8849 93.0290 -81648.8869 732.0378 0.0000 0.0000 24502.6225 -37174.9368 311.3825 -61677.5593 -36996.3113 309.5711 -186.0591 -175.2517 350093.8581 1.0431 0.9760 PRESSURE: 46677500 495.345 -204.43 -332.007 -204.43 225.309 -329.676 -332.007 -329.676 -115.221 GPRESSURE: 46677500 600.717 -177.479 -379.797 -300.368 124.682 -444.952 -117.06 -329.557 -100.996 PRESSAVG: 46677500 50.2648 -27.4206 61.3858 -27.4206 -29.7351 -50.7757 61.3858 -50.7757 19.3641 GPRESSAVG: 46677500 49.0758 -26.9312 60.3975 -27.0839 -27.4057 -52.6293 61.5821 -49.6754 19.1678 TIMING: 46677500 CPU: 77393, 0.00972567/step Wall: 77393, 0.00972567/step, 8.97599 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46677500 1882.2054 10305.9724 6905.3565 94.5488 -81304.5732 581.8419 0.0000 0.0000 24375.1116 -37159.5365 309.7621 -61534.6481 -36972.9206 309.3677 201.8110 208.1343 351228.8914 13.2979 13.6127 LDB: ============= START OF LOAD BALANCING ============== 77397.2 LDB: ============== END OF LOAD BALANCING =============== 77397.2 LDB: =============== DONE WITH MIGRATION ================ 77397.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77397.6 LDB: Largest compute 107 load 0.043857 is 13.3% of average load 0.330275 LDB: Average compute 0.012474 is 3.8% of average load 0.330275 LDB: TIME 77397.6 LOAD: AVG 0.330275 MAX 0.354276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77397.6 LOAD: AVG 0.330275 MAX 0.354276 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77397.6 LOAD: AVG 0.330275 MAX 0.349293 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77397.6 LDB: =============== DONE WITH MIGRATION ================ 77397.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46678000 -49.659 -115.298 77.5675 -115.298 -496.904 53.3319 77.5675 53.3319 127.849 GPRESSURE: 46678000 -68.4823 -207.787 131.59 -32.5287 -409.938 103.471 28.1083 7.8075 181.842 PRESSAVG: 46678000 7.77694 -29.9663 9.11024 -29.9663 -32.0457 -3.93036 9.11024 -3.93036 30.8386 GPRESSAVG: 46678000 8.6905 -30.9968 10.6579 -28.7275 -30.2947 -1.59038 7.7497 -3.80623 30.0962 TIMING: 46678000 CPU: 77397.9, 0.00974976/step Wall: 77397.9, 0.00974976/step, 8.99686 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46678000 1858.3040 10401.3941 6891.7154 81.6205 -81171.9265 400.5499 0.0000 0.0000 24239.2190 -37299.1235 308.0351 -61538.3425 -37113.2861 309.6381 -139.5712 -98.8596 350363.7589 2.1899 2.8307 PRESSURE: 46678500 -450.55 -7.61424 341.376 -7.61424 51.4327 110.687 341.376 110.687 -228.458 GPRESSURE: 46678500 -406.476 -76.0397 319.497 -149.581 -27.8166 81.4458 339.176 202.987 -234.835 PRESSAVG: 46678500 -13.9341 -5.13709 25.9459 -5.13709 8.97156 8.23924 25.9459 8.23924 26.4821 GPRESSAVG: 46678500 -14.7038 -4.08583 26.185 -4.0894 7.69355 6.43126 28.7339 9.91378 26.9383 TIMING: 46678500 CPU: 77402.8, 0.0097627/step Wall: 77402.8, 0.0097627/step, 9.00744 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46678500 1911.9323 10443.7195 6906.4334 82.8500 -81622.9288 597.1323 0.0000 0.0000 24465.8467 -37215.0146 310.9152 -61680.8613 -37029.6136 309.7451 -209.1920 -223.0427 351201.2226 7.1732 6.6427 PRESSURE: 46679000 -95.3481 -4.96117 36.6014 -4.96117 -105.943 596.26 36.6014 596.26 234.005 GPRESSURE: 46679000 -107.826 142.507 -85.9822 -221.595 -16.7073 555.819 47.2093 540.676 158.026 PRESSAVG: 46679000 27.3772 -49.388 5.95469 -49.388 -49.0838 5.2195 5.95469 5.2195 -9.72898 GPRESSAVG: 46679000 28.0525 -50.239 6.19852 -49.021 -50.3653 5.27358 4.64105 5.61678 -9.91879 TIMING: 46679000 CPU: 77407.6, 0.00968007/step Wall: 77407.6, 0.00968007/step, 8.92987 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46679000 1923.5487 10518.4599 6873.2332 89.5892 -81586.4798 719.6716 0.0000 0.0000 24127.4444 -37334.5327 306.6147 -61461.9771 -37157.1129 309.4692 10.9049 11.1643 351272.3283 -10.4785 -10.7439 LDB: ============= START OF LOAD BALANCING ============== 77412.7 LDB: ============== END OF LOAD BALANCING =============== 77412.7 LDB: =============== DONE WITH MIGRATION ================ 77412.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77413.1 LDB: Largest compute 77 load 0.044926 is 13.6% of average load 0.330086 LDB: Average compute 0.012442 is 3.8% of average load 0.330086 LDB: TIME 77413.1 LOAD: AVG 0.330086 MAX 0.359025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77413.1 LOAD: AVG 0.330086 MAX 0.359025 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77413.1 LOAD: AVG 0.330086 MAX 0.349686 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77413.1 LDB: =============== DONE WITH MIGRATION ================ 77413.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46679500 -472.223 216.394 -19.366 216.394 440.249 152.944 -19.366 152.944 473.908 GPRESSURE: 46679500 -515.546 -9.67472 -88.8535 103.505 502.809 269.177 30.824 175.941 491.015 PRESSAVG: 46679500 -1.36472 -67.9507 42.4948 -67.9507 -17.861 17.2271 42.4948 17.2271 18.4069 GPRESSAVG: 46679500 -2.43694 -70.2247 42.6712 -69.3668 -18.8378 17.0318 42.5605 17.3348 18.621 TIMING: 46679500 CPU: 77412.5, 0.00970741/step Wall: 77412.5, 0.00970741/step, 8.95373 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46679500 1882.3987 10429.2339 6896.2364 91.9327 -81544.2179 622.3428 0.0000 0.0000 24286.7150 -37335.3584 308.6387 -61622.0735 -37166.1422 308.5454 147.3116 159.4260 350933.7168 -0.2729 -0.8846 WRITING COORDINATES TO DCD FILE AT STEP 46680000 WRITING COORDINATES TO RESTART FILE AT STEP 46680000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46680000 194.382 27.0266 -149.581 27.0266 -106.094 338.234 -149.581 338.234 334.873 GPRESSURE: 46680000 335.034 220.604 -14.383 218.174 -174.404 272.203 -142.843 83.52 297.45 PRESSAVG: 46680000 -41.6473 8.48714 1.00904 8.48714 4.88446 8.94385 1.00904 8.94385 0.627009 GPRESSAVG: 46680000 -42.4192 8.26146 -1.17894 8.34143 4.49895 8.08199 2.65189 9.79377 -0.551871 TIMING: 46680000 CPU: 77417.4, 0.00974863/step Wall: 77417.4, 0.00974863/step, 8.9904 hours remaining, 3951.871094 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: 46680000 1887.0243 10384.4227 6858.2404 93.4590 -81853.0522 799.4398 0.0000 0.0000 24328.3586 -37502.1075 309.1679 -61830.4661 -37320.0911 308.5803 141.0538 152.6931 350769.4920 -12.0453 -12.8241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46680000 WRITING VELOCITIES TO RESTART FILE AT STEP 46680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46680500 349.939 186.885 655.951 186.885 113.559 -13.8428 655.951 -13.8428 471.316 GPRESSURE: 46680500 237.011 18.9754 611.323 99.3123 164.792 -72.7291 484.64 -29.6544 581.187 PRESSAVG: 46680500 -31.8445 -86.6674 -22.5551 -86.6674 22.2253 -28.328 -22.5551 -28.328 1.35378 GPRESSAVG: 46680500 -32.2935 -85.7042 -22.6522 -85.3908 24.2405 -25.5266 -22.1897 -28.8131 1.44478 TIMING: 46680500 CPU: 77422.2, 0.00969563/step Wall: 77422.2, 0.00969563/step, 8.94017 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46680500 1867.1887 10461.6284 6831.8809 81.4774 -81530.1273 624.2859 0.0000 0.0000 24312.4480 -37351.2181 308.9658 -61663.6661 -37175.4010 308.5941 311.6047 327.6631 350089.7825 -2.7551 -2.2028 LDB: ============= START OF LOAD BALANCING ============== 77428.3 LDB: ============== END OF LOAD BALANCING =============== 77428.3 LDB: =============== DONE WITH MIGRATION ================ 77428.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77428.7 LDB: Largest compute 95 load 0.044809 is 13.6% of average load 0.328341 LDB: Average compute 0.012446 is 3.8% of average load 0.328341 LDB: TIME 77428.7 LOAD: AVG 0.328341 MAX 0.354574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77428.7 LOAD: AVG 0.328341 MAX 0.354574 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77428.7 LOAD: AVG 0.328341 MAX 0.346745 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77428.7 LDB: =============== DONE WITH MIGRATION ================ 77428.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46681000 409.888 213.508 -76.9767 213.508 -276.788 234.852 -76.9767 234.852 70.1309 GPRESSURE: 46681000 488.565 -43.7778 -10.9464 131.663 -229.364 236.36 -128.846 200.552 -82.2016 PRESSAVG: 46681000 62.2957 -80.7713 59.1718 -80.7713 -18.695 23.703 59.1718 23.703 1.62295 GPRESSAVG: 46681000 60.9255 -82.1474 59.8759 -80.769 -17.3318 23.5656 57.2636 23.0348 3.36548 TIMING: 46681000 CPU: 77427.1, 0.00970572/step Wall: 77427.1, 0.00970572/step, 8.94813 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46681000 1845.7059 10482.0635 6932.0616 80.8511 -81714.8206 757.1245 0.0000 0.0000 24595.6562 -37021.3578 312.5648 -61617.0139 -36847.4681 310.6018 67.7436 58.9998 349742.3905 15.0745 15.6531 PRESSURE: 46681500 780.995 -104.696 -182.719 -104.696 637.423 93.9834 -182.719 93.9834 146.07 GPRESSURE: 46681500 774.005 -92.5313 -212.546 -184.13 663.083 67.54 -179.06 -86.0297 202.197 PRESSAVG: 46681500 41.3001 -12.8337 2.94495 -12.8337 -48.6745 50.036 2.94495 50.036 32.2643 GPRESSAVG: 46681500 42.4986 -13.7417 3.38424 -11.8935 -47.3833 51.1993 3.16276 47.5132 30.8316 TIMING: 46681500 CPU: 77431.9, 0.00970985/step Wall: 77431.9, 0.00970985/step, 8.9506 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46681500 1896.8301 10520.0666 6880.3255 91.3659 -81462.7843 678.0482 0.0000 0.0000 24079.6162 -37316.5318 306.0069 -61396.1480 -37149.3004 310.9424 521.4959 546.4280 351018.2721 8.2966 8.6490 PRESSURE: 46682000 24.5418 204.407 183.961 204.407 167.224 330.076 183.961 330.076 442.037 GPRESSURE: 46682000 206.953 262.642 210.658 3.41973 338.825 228.354 231.157 19.3012 174.984 PRESSAVG: 46682000 17.577 -17.646 -13.6972 -17.646 -23.8442 26.7391 -13.6972 26.7391 18.5574 GPRESSAVG: 46682000 17.4898 -17.9575 -13.6161 -17.439 -22.9971 25.6749 -11.2983 26.4416 17.9225 TIMING: 46682000 CPU: 77436.8, 0.00967072/step Wall: 77436.8, 0.00967072/step, 8.91318 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46682000 1942.7334 10302.0466 6855.0515 77.7949 -81499.6640 763.4649 0.0000 0.0000 24268.8690 -37289.7038 308.4119 -61558.5728 -37105.3927 308.9603 211.2675 240.2539 350392.4301 4.0967 4.1384 PRESSURE: 46682500 -255.99 -84.7739 52.8163 -84.7739 -360.179 1.9648 52.8163 1.9648 -236.644 GPRESSURE: 46682500 -334.57 -131.774 20.8314 27.7374 -146.13 -75.3193 139.422 112.115 -271.74 PRESSAVG: 46682500 -8.64243 -21.9556 43.9523 -21.9556 -13.5784 -16.0366 43.9523 -16.0366 18.4233 GPRESSAVG: 46682500 -12.1644 -22.9953 45.7588 -22.285 -13.8353 -16.0465 42.8008 -15.2264 17.0514 TIMING: 46682500 CPU: 77441.6, 0.00970367/step Wall: 77441.6, 0.00970367/step, 8.9422 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46682500 1873.2626 10552.6676 6899.5595 85.7777 -81416.4637 568.1186 0.0000 0.0000 24433.4928 -37003.5850 310.5040 -61437.0778 -36827.0816 309.7607 -284.2708 -250.8133 350495.2078 -1.2658 -2.9828 LDB: ============= START OF LOAD BALANCING ============== 77443.8 LDB: ============== END OF LOAD BALANCING =============== 77443.8 LDB: =============== DONE WITH MIGRATION ================ 77443.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77444.2 LDB: Largest compute 2522 load 0.043296 is 13.1% of average load 0.329873 LDB: Average compute 0.012468 is 3.8% of average load 0.329873 LDB: TIME 77444.2 LOAD: AVG 0.329873 MAX 0.357998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77444.2 LOAD: AVG 0.329873 MAX 0.357998 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77444.2 LOAD: AVG 0.329873 MAX 0.349066 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77444.2 LDB: =============== DONE WITH MIGRATION ================ 77444.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46683000 -381.728 108.721 253.333 108.721 -467.598 -138.914 253.333 -138.914 -367.129 GPRESSURE: 46683000 -373.318 234.541 196.249 -148.124 -490.774 -210.541 199.652 -35.0255 -324.544 PRESSAVG: 46683000 33.5134 -37.0834 71.7692 -37.0834 -10.2785 -7.50499 71.7692 -7.50499 -6.92359 GPRESSAVG: 46683000 35.0546 -38.8049 71.0578 -36.3294 -12.1667 -7.82462 74.5378 -8.85992 -6.7906 TIMING: 46683000 CPU: 77446.4, 0.00965532/step Wall: 77446.4, 0.00965532/step, 8.8963 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46683000 1919.7543 10586.9056 6912.6235 83.4348 -81310.9661 448.3625 0.0000 0.0000 24142.9492 -37216.9362 306.8117 -61359.8854 -37055.1680 310.7262 -405.4851 -396.2120 351884.5677 5.4371 5.3658 PRESSURE: 46683500 99.813 366.419 430.106 366.419 -207.056 -163.728 430.106 -163.728 676.608 GPRESSURE: 46683500 -99.958 329.246 510.514 317.603 -72.1535 -128.2 239.313 -74.8601 764.24 PRESSAVG: 46683500 -13.7877 7.20434 34.6548 7.20434 -33.2912 8.18807 34.6548 8.18807 -9.01946 GPRESSAVG: 46683500 -14.9955 7.05403 35.0798 7.41456 -32.2893 7.94013 31.8923 9.66325 -8.01034 TIMING: 46683500 CPU: 77451.3, 0.00967126/step Wall: 77451.3, 0.00967126/step, 8.90965 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46683500 1903.6821 10325.7196 6859.0021 84.1058 -81744.8917 755.2071 0.0000 0.0000 24444.7101 -37372.4649 310.6466 -61817.1750 -37191.3498 309.2920 189.7884 197.3760 350914.3430 -18.6995 -18.4317 PRESSURE: 46684000 144.894 -144.837 159.748 -144.837 53.5321 149.662 159.748 149.662 -197.932 GPRESSURE: 46684000 233.843 28.4407 174.241 -149.617 -37.0826 -10.3909 235.889 103.696 -123.692 PRESSAVG: 46684000 -5.57641 -44.6767 34.1868 -44.6767 -12.9892 59.4923 34.1868 59.4923 -1.96971 GPRESSAVG: 46684000 -5.74829 -43.3674 33.6703 -45.757 -12.7731 59.4147 35.1193 59.1692 -2.78007 TIMING: 46684000 CPU: 77456.1, 0.00967537/step Wall: 77456.1, 0.00967537/step, 8.91209 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46684000 1904.2902 10502.4481 6902.3563 98.3226 -81604.6192 630.3138 0.0000 0.0000 24612.5498 -36954.3384 312.7795 -61566.8882 -36770.8197 310.3694 0.1647 24.3563 351608.5215 -6.8451 -7.1005 LDB: ============= START OF LOAD BALANCING ============== 77459.3 LDB: ============== END OF LOAD BALANCING =============== 77459.3 LDB: =============== DONE WITH MIGRATION ================ 77459.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77459.7 LDB: Largest compute 2528 load 0.042592 is 12.9% of average load 0.328945 LDB: Average compute 0.012454 is 3.8% of average load 0.328945 LDB: TIME 77459.7 LOAD: AVG 0.328945 MAX 0.359349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77459.7 LOAD: AVG 0.328945 MAX 0.359349 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77459.7 LOAD: AVG 0.328945 MAX 0.347706 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77459.7 LDB: =============== DONE WITH MIGRATION ================ 77459.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46684500 112.892 -206.848 -116.052 -206.848 112.861 11.3955 -116.052 11.3955 20.3836 GPRESSURE: 46684500 313.402 -240.818 -99.5769 -260.778 63.2896 -21.0623 -179.472 -6.55203 -45.4008 PRESSAVG: 46684500 -8.69734 -18.9638 10.0229 -18.9638 -20.5742 62.5647 10.0229 62.5647 3.13153 GPRESSAVG: 46684500 -8.45618 -18.3007 9.88359 -19.3883 -21.8916 62.6137 8.91979 61.3517 2.36899 TIMING: 46684500 CPU: 77461, 0.00975123/step Wall: 77461, 0.00975123/step, 8.98061 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46684500 1910.4071 10568.6483 6873.3964 93.3806 -81918.4079 960.5933 0.0000 0.0000 24696.5732 -36815.4089 313.8473 -61511.9821 -36640.1919 311.5726 82.0453 110.4302 350667.4310 -8.7133 -9.3263 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 407.959 -119.749 -380.006 -119.749 -292.388 33.8188 -380.006 33.8188 -72.9269 GPRESSURE: 46685000 442.945 -210.269 -412.321 -226.933 -197.528 -51.4881 -331.697 30.5788 -175.578 PRESSAVG: 46685000 32.3584 -31.2033 47.9811 -31.2033 -49.2537 26.0755 47.9811 26.0755 1.17558 GPRESSAVG: 46685000 33.3116 -31.7066 47.2338 -30.7657 -48.0038 24.8892 47.5719 27.315 0.692304 TIMING: 46685000 CPU: 77465.8, 0.00968174/step Wall: 77465.8, 0.00968174/step, 8.91527 hours remaining, 3951.871094 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: 46685000 1926.3167 10436.2568 6951.6359 106.5192 -81795.4783 789.8519 0.0000 0.0000 24346.1896 -37238.7082 309.3945 -61584.8978 -37067.5274 311.3971 14.2147 23.2798 349413.8289 -5.2399 -4.6666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46685000 PRESSURE: 46685500 -186.531 79.5404 -32.8328 79.5404 244.775 -38.9803 -32.8328 -38.9803 111.428 GPRESSURE: 46685500 -273.028 37.2927 -20.0969 56.7525 302.835 -47.3488 169.587 193.229 209.197 PRESSAVG: 46685500 38.9516 -75.5814 -24.0952 -75.5814 -23.7308 -8.10461 -24.0952 -8.10461 2.82807 GPRESSAVG: 46685500 39.7378 -74.5202 -23.4828 -75.3545 -23.0314 -8.8509 -22.8958 -7.16837 0.594109 TIMING: 46685500 CPU: 77470.7, 0.00970648/step Wall: 77470.7, 0.00970648/step, 8.9367 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46685500 1852.5637 10449.9303 6883.9198 97.0275 -81409.1909 531.5584 0.0000 0.0000 24319.0048 -37275.1863 309.0491 -61594.1911 -37088.6425 309.5397 56.5573 79.6683 349259.7839 6.0163 5.7668 LDB: ============= START OF LOAD BALANCING ============== 77474.8 LDB: ============== END OF LOAD BALANCING =============== 77474.8 LDB: =============== DONE WITH MIGRATION ================ 77474.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77475.2 LDB: Largest compute 2503 load 0.043331 is 13.1% of average load 0.330698 LDB: Average compute 0.012522 is 3.8% of average load 0.330698 LDB: TIME 77475.2 LOAD: AVG 0.330698 MAX 0.356826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77475.2 LOAD: AVG 0.330698 MAX 0.356826 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77475.2 LOAD: AVG 0.330698 MAX 0.349955 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77475.2 LDB: =============== DONE WITH MIGRATION ================ 77475.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46686000 -93.4045 228.554 -263.142 228.554 -264.252 81.3832 -263.142 81.3832 -230.08 GPRESSURE: 46686000 -196.752 190.918 -196.599 244.586 -87.4535 96.0059 -312.91 48.2609 -261.277 PRESSAVG: 46686000 68.3137 46.8984 25.1616 46.8984 27.4017 6.26346 25.1616 6.26346 43.3769 GPRESSAVG: 46686000 67.3254 46.3604 26.1673 45.5848 27.5449 8.7262 24.728 9.04099 41.969 TIMING: 46686000 CPU: 77475.5, 0.00970859/step Wall: 77475.5, 0.00970859/step, 8.93729 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46686000 1914.4941 10451.2545 6878.0459 99.1063 -81788.2672 741.1712 0.0000 0.0000 24369.7765 -37334.4186 309.6943 -61704.1951 -37153.4354 309.4035 -195.9122 -181.8276 349160.4327 46.3641 45.6131 PRESSURE: 46686500 -124.309 -37.788 233.001 -37.788 331.963 229.836 233.001 229.836 -214.705 GPRESSURE: 46686500 -101.451 -73.5221 228.815 0.112316 350.057 103.177 214.366 421.661 -226.858 PRESSAVG: 46686500 -56.5548 14.3815 1.45178 14.3815 -26.528 15.5447 1.45178 15.5447 10.2338 GPRESSAVG: 46686500 -55.8415 15.4836 0.710326 13.1478 -26.4152 15.0835 1.97701 16.5009 9.33722 TIMING: 46686500 CPU: 77480.4, 0.00963414/step Wall: 77480.4, 0.00963414/step, 8.86743 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46686500 1979.9331 10312.1827 6874.2917 87.9154 -81527.6510 627.0550 0.0000 0.0000 24325.9692 -37320.3040 309.1376 -61646.2732 -37141.7129 309.7770 -2.3502 7.2493 351060.8251 -24.2830 -24.3065 PRESSURE: 46687000 300.862 -71.9888 -137.443 -71.9888 233.262 311.717 -137.443 311.717 -389.619 GPRESSURE: 46687000 278.077 -301.707 -405.066 -77.4102 314.228 193.049 68.7712 232.946 -292.55 PRESSAVG: 46687000 -32.9006 -28.4396 -51.7945 -28.4396 -11.371 -38.7894 -51.7945 -38.7894 8.66799 GPRESSAVG: 46687000 -33.6174 -31.6627 -52.1359 -27.841 -11.831 -39.5718 -52.1597 -38.5399 8.04508 TIMING: 46687000 CPU: 77485.2, 0.00972312/step Wall: 77485.2, 0.00972312/step, 8.94797 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46687000 1902.6662 10417.8548 6934.8850 79.3614 -81588.0605 693.0787 0.0000 0.0000 24474.1205 -37086.0938 311.0203 -61560.2143 -36912.5983 309.8092 48.1682 99.9183 349774.2650 -11.8678 -12.4678 LDB: ============= START OF LOAD BALANCING ============== 77490.3 LDB: ============== END OF LOAD BALANCING =============== 77490.3 LDB: =============== DONE WITH MIGRATION ================ 77490.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77490.7 LDB: Largest compute 2504 load 0.042912 is 12.8% of average load 0.334500 LDB: Average compute 0.012534 is 3.7% of average load 0.334500 LDB: TIME 77490.7 LOAD: AVG 0.3345 MAX 0.358181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77490.7 LOAD: AVG 0.3345 MAX 0.358181 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77490.7 LOAD: AVG 0.3345 MAX 0.353687 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77490.7 LDB: =============== DONE WITH MIGRATION ================ 77490.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46687500 599.703 190.1 53.5665 190.1 -111.854 -186.95 53.5665 -186.95 -614.981 GPRESSURE: 46687500 405.721 21.6244 -2.81928 171.669 127.54 -106.966 -50.5585 -154.577 -610.96 PRESSAVG: 46687500 14.7659 -33.4679 -5.56828 -33.4679 28.0191 -10.8444 -5.56828 -10.8444 23.3544 GPRESSAVG: 46687500 15.2628 -33.3021 -4.75061 -33.7455 27.7169 -10.6366 -7.28769 -10.639 22.894 TIMING: 46687500 CPU: 77490.1, 0.00973507/step Wall: 77490.1, 0.00973506/step, 8.95761 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46687500 1881.8649 10377.2943 6906.7092 80.5138 -81389.7771 549.6644 0.0000 0.0000 24367.1428 -37226.5877 309.6608 -61593.7305 -37051.8557 310.6626 -42.3773 -25.8995 348764.5844 22.0465 21.9579 PRESSURE: 46688000 235.361 -19.1019 294.952 -19.1019 -346.999 289.89 294.952 289.89 776.843 GPRESSURE: 46688000 100.723 -106.473 373.796 192.114 -82.3027 271.424 208.552 201.664 711.327 PRESSAVG: 46688000 -16.7077 -18.2113 -22.1231 -18.2113 -9.98121 -2.70717 -22.1231 -2.70717 34.1147 GPRESSAVG: 46688000 -17.77 -16.077 -21.7307 -18.3258 -9.23238 -1.35853 -21.6077 -3.91162 34.7061 TIMING: 46688000 CPU: 77494.9, 0.00965004/step Wall: 77494.9, 0.00965004/step, 8.87804 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46688000 1874.9045 10446.5643 6891.6057 89.2999 -81354.9114 547.3453 0.0000 0.0000 24348.1185 -37157.0733 309.4191 -61505.1918 -36985.5372 309.8256 221.7349 243.2493 348759.5633 2.4753 2.5679 PRESSURE: 46688500 -10.622 242.555 -188.977 242.555 477.765 159.972 -188.977 159.972 354.086 GPRESSURE: 46688500 101.645 -17.4126 -46.5709 351.733 547.03 160.01 -103.037 157.782 230.456 PRESSAVG: 46688500 -34.613 -11.1079 14.3816 -11.1079 39.1446 -15.9615 14.3816 -15.9615 4.28153 GPRESSAVG: 46688500 -34.8171 -15.7798 13.7325 -11.2572 39.9872 -18.6782 14.1389 -15.8445 3.24569 TIMING: 46688500 CPU: 77499.8, 0.00970698/step Wall: 77499.8, 0.00970698/step, 8.92908 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46688500 1880.1585 10477.4282 6901.5619 81.6621 -81755.2897 683.7969 0.0000 0.0000 24564.7795 -37165.9026 312.1724 -61730.6821 -36976.6720 310.1681 273.7432 293.0439 349420.6431 2.9377 2.8053 LDB: ============= START OF LOAD BALANCING ============== 77505.8 LDB: ============== END OF LOAD BALANCING =============== 77505.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77505.8 LDB: ============= START OF LOAD BALANCING ============== 77506.2 LDB: Largest compute 2514 load 0.042475 is 12.9% of average load 0.328928 LDB: Average compute 0.012442 is 3.8% of average load 0.328928 LDB: TIME 77506.2 LOAD: AVG 0.328928 MAX 0.358595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77506.2 LOAD: AVG 0.328928 MAX 0.358595 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77506.2 LOAD: AVG 0.328928 MAX 0.347718 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77506.2 LDB: =============== DONE WITH MIGRATION ================ 77506.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46689000 181.575 -193.79 26.0914 -193.79 -211.408 208.818 26.0914 208.818 -428.104 GPRESSURE: 46689000 231.553 -63.5805 67.5689 -120.182 -116.157 105.391 -23.6174 292.483 -439.567 PRESSAVG: 46689000 -46.5113 22.7433 55.0062 22.7433 47.3651 8.72253 55.0062 8.72253 31.7489 GPRESSAVG: 46689000 -48.3331 21.5278 55.2356 25.3374 47.5551 8.97913 55.5922 8.74548 33.3686 TIMING: 46689000 CPU: 77504.6, 0.00970907/step Wall: 77504.6, 0.00970907/step, 8.92965 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46689000 1912.1235 10460.5022 6882.5542 95.9466 -81629.5189 776.0139 0.0000 0.0000 24461.5219 -37040.8565 310.8602 -61502.3785 -36867.7835 310.7085 -152.6457 -108.0568 351535.3540 10.8676 10.8635 PRESSURE: 46689500 -168.166 127.534 231.288 127.534 -257.095 -27.1953 231.288 -27.1953 159.981 GPRESSURE: 46689500 21.7676 196.755 158.077 14.2846 -288.311 10.9485 79.5546 -31.3254 18.5515 PRESSAVG: 46689500 -85.0944 -23.4882 45.0557 -23.4882 15.1461 -26.6668 45.0557 -26.6668 -2.78823 GPRESSAVG: 46689500 -83.694 -23.3353 44.4214 -25.5019 14.7308 -28.1961 43.8327 -28.3352 -2.43658 TIMING: 46689500 CPU: 77509.5, 0.00968078/step Wall: 77509.5, 0.00968078/step, 8.90228 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46689500 1904.1723 10535.0390 6922.7447 94.2864 -81566.0128 618.9758 0.0000 0.0000 24389.2176 -37101.5770 309.9414 -61490.7946 -36934.6454 310.6917 -88.4267 -82.6638 350448.9760 -24.2455 -23.7999 WRITING COORDINATES TO DCD FILE AT STEP 46690000 WRITING COORDINATES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46690000 172.78 324.235 284.87 324.235 444.891 -26.3931 284.87 -26.3931 386.563 GPRESSURE: 46690000 198.211 366.932 249.717 327.274 375.022 -80.4094 323.86 15.3339 435.753 PRESSAVG: 46690000 -84.2577 84.9791 54.1465 84.9791 40.5661 -30.4312 54.1465 -30.4312 -11.552 GPRESSAVG: 46690000 -83.7123 84.0081 52.7566 85.0189 40.7727 -30.93 53.8783 -30.2008 -11.7654 TIMING: 46690000 CPU: 77514.3, 0.00969761/step Wall: 77514.3, 0.00969761/step, 8.91641 hours remaining, 3951.871094 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: 46690000 1881.8097 10449.9645 6944.5708 75.6959 -81518.9171 718.3029 0.0000 0.0000 24509.3258 -36939.2475 311.4677 -61448.5732 -36754.3951 311.0133 334.7447 336.3288 350931.9329 -18.4145 -18.2350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46690000 PRESSURE: 46690500 -429.777 364.209 -66.8966 364.209 -178.748 7.88659 -66.8966 7.88659 416.949 GPRESSURE: 46690500 -430.242 238.139 -165.666 352.319 -14.3474 139.981 -83.0038 21.6695 289.816 PRESSAVG: 46690500 -77.2619 30.5806 1.17752 30.5806 31.4992 -17.531 1.17752 -17.531 4.36645 GPRESSAVG: 46690500 -78.4216 30.8537 1.81335 28.5702 30.4438 -16.9187 0.493415 -16.954 4.92248 TIMING: 46690500 CPU: 77519.2, 0.00972504/step Wall: 77519.2, 0.00972504/step, 8.94028 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46690500 1918.5507 10391.1241 6937.3456 90.1908 -81552.0004 695.7381 0.0000 0.0000 24434.7015 -37084.3495 310.5194 -61519.0510 -36899.7189 310.9414 -63.8588 -51.5909 349010.4757 -13.7988 -14.3517 LDB: ============= START OF LOAD BALANCING ============== 77521.4 LDB: ============== END OF LOAD BALANCING =============== 77521.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77521.4 LDB: ============= START OF LOAD BALANCING ============== 77521.8 LDB: Largest compute 2528 load 0.041314 is 12.5% of average load 0.330962 LDB: Average compute 0.012491 is 3.8% of average load 0.330962 LDB: TIME 77521.8 LOAD: AVG 0.330962 MAX 0.354208 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77521.8 LOAD: AVG 0.330962 MAX 0.354208 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77521.8 LOAD: AVG 0.330962 MAX 0.349762 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77521.8 LDB: =============== DONE WITH MIGRATION ================ 77521.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46691000 -701.558 46.7893 143.637 46.7893 83.0738 -266.247 143.637 -266.247 6.64343 GPRESSURE: 46691000 -633.894 17.5704 22.8923 129.267 20.9448 -403.28 42.8944 -78.4389 37.5969 PRESSAVG: 46691000 26.7663 17.9467 48.1455 17.9467 5.81745 -39.7495 48.1455 -39.7495 -12.2524 GPRESSAVG: 46691000 26.6551 18.1801 48.7056 20.1677 5.45161 -39.3746 46.7977 -37.797 -11.8614 TIMING: 46691000 CPU: 77524, 0.00971914/step Wall: 77524, 0.00971914/step, 8.93351 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46691000 1907.6404 10398.0494 6884.0778 87.0140 -81328.1220 540.5582 0.0000 0.0000 24337.0080 -37173.7742 309.2779 -61510.7821 -36999.2044 309.9934 -203.9470 -191.7839 350498.7218 6.7771 6.7484 PRESSURE: 46691500 -784.14 -78.0153 152.417 -78.0153 -474.203 206.3 152.417 206.3 -305.541 GPRESSURE: 46691500 -826.462 -151.562 80.4894 -66.5979 -444.749 201.782 136.806 210.425 -260.485 PRESSAVG: 46691500 -18.7186 55.6217 -13.0735 55.6217 -41.4414 -21.8141 -13.0735 -21.8141 11.7528 GPRESSAVG: 46691500 -18.2174 56.1149 -12.4353 54.2745 -41.8342 -21.8723 -14.4058 -20.5797 10.2286 TIMING: 46691500 CPU: 77528.9, 0.00972211/step Wall: 77528.9, 0.00972211/step, 8.93489 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46691500 1950.3140 10502.9547 6887.6024 92.0662 -81355.9717 482.4462 0.0000 0.0000 24475.9528 -36964.6354 311.0436 -61440.5882 -36797.9052 310.4531 -521.2949 -510.5651 349591.8327 -16.1358 -16.6077 PRESSURE: 46692000 -240.101 -58.8409 104.068 -58.8409 116.177 -118.618 104.068 -118.618 -452.124 GPRESSURE: 46692000 -160.818 -42.2844 24.6596 -40.6553 15.0412 -86.1446 -7.74032 -67.3488 -345.588 PRESSAVG: 46692000 -22.1014 27.0835 -57.92 27.0835 33.3998 -4.70278 -57.92 -4.70278 -9.72465 GPRESSAVG: 46692000 -21.7384 24.8702 -57.5959 28.5118 34.9238 -3.0958 -55.2195 -7.76238 -10.612 TIMING: 46692000 CPU: 77533.8, 0.00972752/step Wall: 77533.8, 0.00972753/step, 8.93852 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46692000 1901.0663 10553.8163 6879.5569 102.9804 -81646.7714 624.8985 0.0000 0.0000 24224.9615 -37359.4915 307.8540 -61584.4530 -37194.1194 309.4151 -192.0161 -163.7884 348884.2418 0.5246 0.8578 LDB: ============= START OF LOAD BALANCING ============== 77536.9 LDB: ============== END OF LOAD BALANCING =============== 77536.9 LDB: =============== DONE WITH MIGRATION ================ 77536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77537.3 LDB: Largest compute 2774 load 0.044119 is 13.4% of average load 0.329690 LDB: Average compute 0.012472 is 3.8% of average load 0.329690 LDB: TIME 77537.3 LOAD: AVG 0.32969 MAX 0.351828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77537.3 LOAD: AVG 0.32969 MAX 0.351828 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77537.3 LOAD: AVG 0.32969 MAX 0.348124 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77537.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77537.3 PRESSURE: 46692500 -42.6635 -16.1462 -248.098 -16.1462 -173.804 80.5851 -248.098 80.5851 120.915 GPRESSURE: 46692500 43.4555 8.39944 -134.076 4.829 -279.105 72.8271 -239.584 111.205 184.932 PRESSAVG: 46692500 -11.9737 43.3731 -3.40922 43.3731 12.1084 -19.7081 -3.40922 -19.7081 -26.934 GPRESSAVG: 46692500 -12.7631 41.9294 -5.32132 44.3668 10.6653 -22.3717 -4.35344 -17.1073 -25.9915 TIMING: 46692500 CPU: 77538.6, 0.00976667/step Wall: 77538.6, 0.00976667/step, 8.97313 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46692500 1862.1839 10421.5403 6880.4947 87.4174 -81517.6851 476.7397 0.0000 0.0000 24266.1892 -37523.1200 308.3779 -61789.3092 -37353.9075 308.3422 -31.8510 -16.9058 349395.8030 -8.9331 -9.3631 PRESSURE: 46693000 174.102 73.8461 -39.4628 73.8461 -503.702 185.207 -39.4628 185.207 -1160.51 GPRESSURE: 46693000 188.15 11.5565 74.1553 150.794 -476.184 146.772 191.256 74.7007 -1063.95 PRESSAVG: 46693000 -56.5578 59.5243 20.4799 59.5243 -2.99429 -26.223 20.4799 -26.223 -8.08209 GPRESSAVG: 46693000 -57.0773 61.0621 20.4389 58.3666 -2.55057 -26.4537 23.8011 -28.2273 -8.42495 TIMING: 46693000 CPU: 77543.5, 0.00975223/step Wall: 77543.5, 0.00975223/step, 8.95851 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46693000 1955.2644 10468.8447 6928.5694 96.9589 -81555.6737 524.8590 0.0000 0.0000 24175.3376 -37405.8397 307.2233 -61581.1774 -37239.7355 308.4459 -496.7023 -450.6598 348752.7627 -22.5447 -22.6843 PRESSURE: 46693500 -8.74669 -170.157 66.0715 -170.157 117.651 297.877 66.0715 297.877 47.9536 GPRESSURE: 46693500 -99.0422 -286.047 73.7895 -93.5231 91.1019 374.523 17.2461 253.327 159.482 PRESSAVG: 46693500 -5.8437 46.7201 22.1699 46.7201 10.7193 11.0825 22.1699 11.0825 15.0403 GPRESSAVG: 46693500 -4.32574 47.8436 21.4323 47.2561 9.76385 12.9556 20.672 10.8537 14.5366 TIMING: 46693500 CPU: 77548.4, 0.00977141/step Wall: 77548.4, 0.00977141/step, 8.97477 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46693500 1873.2996 10270.4228 6913.4620 82.0770 -81444.3933 511.3323 0.0000 0.0000 24395.3448 -37398.4548 310.0192 -61793.7996 -37225.8376 308.6879 52.2858 50.5140 349061.3771 6.6386 6.6582 LDB: ============= START OF LOAD BALANCING ============== 77552.5 LDB: ============== END OF LOAD BALANCING =============== 77552.5 LDB: =============== DONE WITH MIGRATION ================ 77552.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77552.9 LDB: Largest compute 2548 load 0.041556 is 12.6% of average load 0.331069 LDB: Average compute 0.012448 is 3.8% of average load 0.331069 LDB: TIME 77552.9 LOAD: AVG 0.331069 MAX 0.356262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77552.9 LOAD: AVG 0.331069 MAX 0.356262 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77552.9 LOAD: AVG 0.331069 MAX 0.349459 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77552.9 LDB: =============== DONE WITH MIGRATION ================ 77552.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46694000 -224.802 -376.208 -150.37 -376.208 -383.882 -213.253 -150.37 -213.253 -133.137 GPRESSURE: 46694000 -72.5604 -357.464 -56.0519 -430.135 -375.164 -171.936 -256.318 -162.213 -210.794 PRESSAVG: 46694000 -7.25204 55.8606 -20.7905 55.8606 77.2232 -28.1206 -20.7905 -28.1206 -29.1746 GPRESSAVG: 46694000 -9.21951 56.2931 -18.9984 54.7365 76.8333 -26.5976 -20.663 -27.5091 -28.0072 TIMING: 46694000 CPU: 77553.3, 0.0097939/step Wall: 77553.3, 0.0097939/step, 8.99406 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46694000 1914.7782 10364.0237 6891.4126 88.4944 -81128.0903 535.1903 0.0000 0.0000 24445.8138 -36888.3773 310.6606 -61334.1911 -36707.5691 310.6904 -247.2736 -219.5063 350357.2383 13.5988 13.2022 PRESSURE: 46694500 -82.7475 149.138 -202.534 149.138 546.739 -513.57 -202.534 -513.57 109.461 GPRESSURE: 46694500 89.5679 -42.8507 -68.6742 42.8549 459.854 -627.324 -232.419 -475.138 130.323 PRESSAVG: 46694500 -32.2491 94.0265 33.8413 94.0265 13.1952 -81.8745 33.8413 -81.8745 18.1699 GPRESSAVG: 46694500 -33.7876 93.3859 33.3096 94.9807 12.7723 -82.3759 35.284 -80.5821 17.9807 TIMING: 46694500 CPU: 77558.2, 0.00977575/step Wall: 77558.2, 0.00977575/step, 8.97604 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46694500 1844.7465 10360.4508 6933.0639 90.7124 -81524.2985 702.1564 0.0000 0.0000 24631.2680 -36961.9006 313.0174 -61593.1685 -36778.4400 310.7126 191.1508 226.5816 350159.4322 -0.2947 -1.0116 WRITING COORDINATES TO DCD FILE AT STEP 46695000 WRITING COORDINATES TO RESTART FILE AT STEP 46695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46695000 -233.274 20.4209 79.7239 20.4209 -509.815 94.7277 79.7239 94.7277 -27.6967 GPRESSURE: 46695000 -51.7311 176.356 21.2582 47.829 -596.818 96.3989 145.734 68.2955 -115.108 PRESSAVG: 46695000 -1.33734 35.2755 34.0947 35.2755 0.210262 -85.3599 34.0947 -85.3599 -9.99484 GPRESSAVG: 46695000 0.732737 35.8928 33.3726 36.1339 -0.152879 -84.8854 33.4079 -85.0734 -9.80793 TIMING: 46695000 CPU: 77563.1, 0.00974434/step Wall: 77563.1, 0.00974434/step, 8.94585 hours remaining, 3951.871094 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: 46695000 1937.8942 10368.8341 6913.9997 98.5822 -81522.4865 525.2182 0.0000 0.0000 24465.1669 -37212.7912 310.9065 -61677.9581 -37030.0966 310.1800 -256.9286 -254.5525 349981.0141 -3.7073 -3.0760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46695000 LDB: ============= START OF LOAD BALANCING ============== 77568.2 LDB: ============== END OF LOAD BALANCING =============== 77568.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77568.2 LDB: ============= START OF LOAD BALANCING ============== 77568.6 LDB: Largest compute 98 load 0.041763 is 12.7% of average load 0.329915 LDB: Average compute 0.012472 is 3.8% of average load 0.329915 LDB: TIME 77568.6 LOAD: AVG 0.329915 MAX 0.366519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77568.6 LOAD: AVG 0.329915 MAX 0.366519 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77568.6 LOAD: AVG 0.329915 MAX 0.349526 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77568.6 LDB: =============== DONE WITH MIGRATION ================ 77568.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46695500 -293.011 -68.7951 218.434 -68.7951 403.817 -292.585 218.434 -292.585 213.101 GPRESSURE: 46695500 -72.3061 -156.029 347.287 -114.608 248.296 -324.54 49.2323 -236.95 187.041 PRESSAVG: 46695500 37.1868 -36.5405 47.7403 -36.5405 -18.435 -52.2235 47.7403 -52.2235 -0.378208 GPRESSAVG: 46695500 35.3021 -36.7334 45.1331 -35.6859 -19.0389 -50.6201 47.4502 -51.8554 -0.173585 TIMING: 46695500 CPU: 77567.9, 0.00974803/step Wall: 77567.9, 0.00974803/step, 8.94788 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46695500 1852.6915 10398.0701 6912.3233 100.2812 -81503.6793 551.4037 0.0000 0.0000 24653.7805 -37035.1289 313.3035 -61688.9094 -36857.1781 309.7914 107.9689 121.0102 350261.5810 6.1245 5.3632 PRESSURE: 46696000 -175.775 138.905 44.3331 138.905 -574.386 91.3828 44.3331 91.3828 -722.323 GPRESSURE: 46696000 -52.2687 106.538 119.407 74.3615 -647.756 160.556 180.296 61.4754 -734.113 PRESSAVG: 46696000 11.6773 -16.1933 60.6249 -16.1933 5.18406 24.5009 60.6249 24.5009 -29.2384 GPRESSAVG: 46696000 13.0621 -15.0162 61.4838 -15.8228 4.17016 24.1809 61.3026 25.4034 -28.0428 TIMING: 46696000 CPU: 77572.8, 0.00969229/step Wall: 77572.8, 0.00969229/step, 8.89537 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46696000 1883.8372 10426.1747 6929.3847 81.5128 -81373.0278 472.2809 0.0000 0.0000 24561.0686 -37018.7689 312.1253 -61579.8375 -36832.2194 311.1194 -490.8278 -478.0459 350641.7675 -4.1257 -3.6035 PRESSURE: 46696500 -151.863 235.893 -91.4759 235.893 -665.927 -209.197 -91.4759 -209.197 -380.684 GPRESSURE: 46696500 -88.1686 71.1234 67.3242 421.146 -702.17 -155.703 -31.7668 -24.8275 -385.573 PRESSAVG: 46696500 -33.3141 -77.837 17.049 -77.837 -14.5101 10.4644 17.049 10.4644 -9.49923 GPRESSAVG: 46696500 -33.0965 -77.4892 18.1898 -78.462 -13.9702 11.3165 17.7268 14.0033 -9.40382 TIMING: 46696500 CPU: 77577.6, 0.0097301/step Wall: 77577.6, 0.0097301/step, 8.92872 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46696500 1932.8531 10454.4750 6933.3490 102.7601 -81705.0029 483.1958 0.0000 0.0000 24569.8865 -37228.4834 312.2373 -61798.3699 -37052.9731 309.4765 -399.4915 -391.9706 349679.5656 -19.1078 -18.8235 LDB: ============= START OF LOAD BALANCING ============== 77583.7 LDB: ============== END OF LOAD BALANCING =============== 77583.7 LDB: =============== DONE WITH MIGRATION ================ 77583.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77584.1 LDB: Largest compute 2503 load 0.043305 is 13.1% of average load 0.329478 LDB: Average compute 0.012460 is 3.8% of average load 0.329478 LDB: TIME 77584.1 LOAD: AVG 0.329478 MAX 0.355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77584.1 LOAD: AVG 0.329478 MAX 0.355 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77584.1 LOAD: AVG 0.329478 MAX 0.348519 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77584.1 LDB: =============== DONE WITH MIGRATION ================ 77584.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46697000 -278.037 -7.63274 -272.36 -7.63274 -283.79 27.6018 -272.36 27.6018 -234.41 GPRESSURE: 46697000 -298.631 -52.1872 -376.839 20.7338 -240.816 49.8163 -98.8755 6.75157 -218.79 PRESSAVG: 46697000 -18.5178 84.4197 -27.8767 84.4197 16.0805 -31.9938 -27.8767 -31.9938 9.86451 GPRESSAVG: 46697000 -17.5827 83.4684 -29.2505 83.364 15.2945 -31.8703 -29.821 -33.8401 9.25755 TIMING: 46697000 CPU: 77582.5, 0.00978363/step Wall: 77582.5, 0.00978363/step, 8.97648 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46697000 1911.8160 10524.0258 6943.3100 84.5646 -81505.5679 467.9756 0.0000 0.0000 24429.1410 -37144.7349 310.4487 -61573.8759 -36971.9644 309.7891 -265.4122 -252.7456 350043.5555 2.4757 2.3231 PRESSURE: 46697500 -27.9785 -32.2799 -185.573 -32.2799 156.221 44.4337 -185.573 44.4337 -327.849 GPRESSURE: 46697500 -4.64922 80.6588 -216.903 0.573696 184.046 43.5137 -130.462 -54.4698 -290.021 PRESSAVG: 46697500 -36.5236 42.5482 -33.8047 42.5482 37.7005 3.53966 -33.8047 3.53966 -13.511 GPRESSAVG: 46697500 -36.9705 44.125 -35.4426 42.8863 39.1235 3.47556 -33.3225 3.08647 -14.4427 TIMING: 46697500 CPU: 77587.4, 0.00971094/step Wall: 77587.4, 0.00971094/step, 8.90844 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46697500 1919.4787 10460.2333 6947.6347 94.7213 -81876.7243 760.3799 0.0000 0.0000 24235.4312 -37458.8453 307.9870 -61694.2765 -37288.2686 309.9721 -66.5354 -36.8748 350616.8571 -4.1114 -4.0966 PRESSURE: 46698000 -574.429 112.531 -111.68 112.531 -268.227 46.6993 -111.68 46.6993 -1.93483 GPRESSURE: 46698000 -467.868 151.977 -147.82 125.483 -164.986 134.261 -103.2 -121.2 -121.988 PRESSAVG: 46698000 53.7336 31.8538 -53.6388 31.8538 -64.5639 -20.7866 -53.6388 -20.7866 16.1448 GPRESSAVG: 46698000 53.6722 29.4271 -53.1722 29.982 -62.9451 -19.2111 -55.1203 -22.3408 16.7257 TIMING: 46698000 CPU: 77592.3, 0.00974808/step Wall: 77592.3, 0.00974808/step, 8.94116 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46698000 1890.7701 10390.2380 6859.0924 82.9319 -81721.1128 618.0898 0.0000 0.0000 24325.1566 -37554.8340 309.1273 -61879.9905 -37380.4283 308.5299 -281.5301 -251.6142 349526.3547 1.7715 2.4843 PRESSURE: 46698500 422.65 -189.947 71.3259 -189.947 -303.066 -134.512 71.3259 -134.512 522.776 GPRESSURE: 46698500 256.051 -153.446 -65.2639 -150.602 -186.673 -240.398 144.459 -98.0381 641.535 PRESSAVG: 46698500 16.8938 79.9247 31.7016 79.9247 -30.5231 -29.0841 31.7016 -29.0841 -0.848962 GPRESSAVG: 46698500 16.4389 79.3706 30.8178 79.7371 -30.2739 -30.5724 31.9881 -29.7655 -1.06829 TIMING: 46698500 CPU: 77597.1, 0.00975297/step Wall: 77597.1, 0.00975297/step, 8.94428 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46698500 1894.4012 10487.5048 6878.8001 95.0338 -81580.1294 711.7547 0.0000 0.0000 24402.9946 -37109.6402 310.1164 -61512.6348 -36937.6486 309.1386 214.1202 236.9712 351171.9244 -4.8261 -4.9678 LDB: ============= START OF LOAD BALANCING ============== 77599.3 LDB: ============== END OF LOAD BALANCING =============== 77599.3 LDB: =============== DONE WITH MIGRATION ================ 77599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77599.7 LDB: Largest compute 2515 load 0.041191 is 12.5% of average load 0.329138 LDB: Average compute 0.012430 is 3.8% of average load 0.329138 LDB: TIME 77599.7 LOAD: AVG 0.329138 MAX 0.359703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77599.7 LOAD: AVG 0.329138 MAX 0.359703 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77599.7 LOAD: AVG 0.329138 MAX 0.348673 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77599.7 LDB: =============== DONE WITH MIGRATION ================ 77599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46699000 -97.6478 309.168 98.0693 309.168 459.281 306.752 98.0693 306.752 178.079 GPRESSURE: 46699000 -87.4034 458.285 52.0395 439.249 516.517 343.18 63.1503 316.471 125.037 PRESSAVG: 46699000 -39.1108 62.6788 -7.75639 62.6788 -5.21668 -1.21578 -7.75639 -1.21578 -25.3864 GPRESSAVG: 46699000 -38.4396 62.4223 -8.28187 62.5249 -7.34909 -1.21406 -5.7573 -0.950236 -26.7853 TIMING: 46699000 CPU: 77602.1, 0.00983466/step Wall: 77602.1, 0.00983466/step, 9.01784 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46699000 1930.1833 10397.0342 6904.8860 88.5149 -81402.1958 659.4200 0.0000 0.0000 24531.4362 -36890.7212 311.7487 -61422.1574 -36715.4893 310.7845 179.9041 184.7169 351027.5485 -23.2380 -24.1913 PRESSURE: 46699500 317.688 42.3742 51.5887 42.3742 36.7187 -70.1973 51.5887 -70.1973 258.945 GPRESSURE: 46699500 258.727 -20.6885 -80.827 140.684 75.129 60.5088 122.526 -19.7146 360.727 PRESSAVG: 46699500 0.666807 10.7771 -44.7559 10.7771 18.7175 18.9173 -44.7559 18.9173 -5.46435 GPRESSAVG: 46699500 -0.238781 11.8828 -40.9048 10.9016 20.088 18.676 -45.7407 18.53 -6.63322 TIMING: 46699500 CPU: 77606.9, 0.00977261/step Wall: 77606.9, 0.00977261/step, 8.95959 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46699500 1892.2633 10550.1818 6900.2637 91.0568 -81587.8133 649.5356 0.0000 0.0000 24551.5278 -36952.9843 312.0040 -61504.5121 -36772.6596 311.3129 204.4506 231.5278 350503.7533 4.6400 4.4053 WRITING COORDINATES TO DCD FILE AT STEP 46700000 WRITING COORDINATES TO RESTART FILE AT STEP 46700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46700000 596.424 -117.866 321.106 -117.866 546.851 113.912 321.106 113.912 260.67 GPRESSURE: 46700000 613.608 -75.8209 477.345 -8.69491 459.122 67.4467 229.144 -11.8614 380.118 PRESSAVG: 46700000 10.7174 4.30289 -52.0814 4.30289 -6.09287 -34.6942 -52.0814 -34.6942 -33.3352 GPRESSAVG: 46700000 10.6735 2.58954 -53.8658 3.31472 -6.40591 -35.5239 -51.8399 -32.7261 -33.4342 TIMING: 46700000 CPU: 77611.8, 0.00978842/step Wall: 77611.8, 0.00978842/step, 8.97272 hours remaining, 3951.871094 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: 46700000 1883.1401 10393.1511 6880.4583 85.5996 -81662.1172 666.3151 0.0000 0.0000 24529.5863 -37223.8667 311.7252 -61753.4530 -37041.8912 310.1288 467.9817 484.2828 349871.9081 -9.5702 -9.7222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46700000 LDB: ============= START OF LOAD BALANCING ============== 77615 LDB: ============== END OF LOAD BALANCING =============== 77615 LDB: =============== DONE WITH MIGRATION ================ 77615 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77615.4 LDB: Largest compute 2514 load 0.042991 is 13.0% of average load 0.330128 LDB: Average compute 0.012496 is 3.8% of average load 0.330128 LDB: TIME 77615.4 LOAD: AVG 0.330128 MAX 0.357632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77615.4 LOAD: AVG 0.330128 MAX 0.357632 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77615.4 LOAD: AVG 0.330128 MAX 0.349059 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77615.4 LDB: =============== DONE WITH MIGRATION ================ 77615.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46700500 173.726 64.829 -120.699 64.829 255.916 -140.152 -120.699 -140.152 -170.591 GPRESSURE: 46700500 363.365 180.233 -76.4964 -18.4988 176.614 -57.3071 -123.08 -254.089 -127.304 PRESSAVG: 46700500 1.67273 37.7622 -83.0106 37.7622 -0.396199 3.67634 -83.0106 3.67634 -5.32249 GPRESSAVG: 46700500 3.21085 37.3878 -84.0785 38.3356 -0.957859 4.28013 -81.6626 2.99703 -5.09736 TIMING: 46700500 CPU: 77616.7, 0.00977427/step Wall: 77616.7, 0.00977427/step, 8.95839 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46700500 1899.9543 10357.2027 6872.5675 89.8765 -81537.6790 547.5593 0.0000 0.0000 24379.6225 -37390.8962 309.8194 -61770.5187 -37216.2799 308.9699 86.3503 137.5583 347959.2613 -1.3487 -0.9481 PRESSURE: 46701000 757.933 159.193 326.236 159.193 124.592 -48.7606 326.236 -48.7606 307.672 GPRESSURE: 46701000 754.821 149.08 180.212 282.913 187.321 -156.535 453.974 -77.6146 323.369 PRESSAVG: 46701000 -11.3744 67.0319 -0.38421 67.0319 35.7151 5.08825 -0.38421 5.08825 4.12169 GPRESSAVG: 46701000 -10.8449 66.9982 -0.908241 66.9309 33.7446 3.90993 -0.57821 3.95679 4.39548 TIMING: 46701000 CPU: 77621.6, 0.00977528/step Wall: 77621.6, 0.00977528/step, 8.95796 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46701000 1862.6701 10576.5552 6886.4349 77.1612 -81827.2832 648.5382 0.0000 0.0000 24518.5602 -37257.3635 311.5851 -61775.9237 -37077.1307 309.4646 396.7325 421.8372 349855.5426 9.4875 9.0984 PRESSURE: 46701500 315.966 -132.724 -40.3226 -132.724 29.5266 190.512 -40.3226 190.512 50.6544 GPRESSURE: 46701500 375.008 -121.654 40.7942 -41.5045 105.365 88.2263 123.259 149.996 12.2495 PRESSAVG: 46701500 -11.1301 43.6177 -11.3362 43.6177 -9.53594 -18.2442 -11.3362 -18.2442 -6.69922 GPRESSAVG: 46701500 -10.4414 44.7333 -11.349 43.249 -9.08138 -19.9154 -11.6522 -18.5236 -6.52493 TIMING: 46701500 CPU: 77626.5, 0.00973515/step Wall: 77626.5, 0.00973515/step, 8.91983 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46701500 1894.9876 10306.0188 6961.6447 93.4380 -81558.8323 479.3923 0.0000 0.0000 24698.6950 -37124.6558 313.8742 -61823.3508 -36938.4872 310.4404 132.0489 164.2076 349630.2771 -9.1218 -8.6826 LDB: ============= START OF LOAD BALANCING ============== 77630.6 LDB: ============== END OF LOAD BALANCING =============== 77630.6 LDB: =============== DONE WITH MIGRATION ================ 77630.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77631 LDB: Largest compute 107 load 0.043408 is 13.1% of average load 0.330145 LDB: Average compute 0.012492 is 3.8% of average load 0.330145 LDB: TIME 77631 LOAD: AVG 0.330145 MAX 0.354887 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77631 LOAD: AVG 0.330145 MAX 0.354887 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77631 LOAD: AVG 0.330145 MAX 0.349388 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77631 LDB: =============== DONE WITH MIGRATION ================ 77631 Info: useSync: 1 useProxySync: 0 PRESSURE: 46702000 6.68508 85.1247 169.91 85.1247 -668.811 -131.351 169.91 -131.351 131.863 GPRESSURE: 46702000 -41.9544 143.541 166.971 185.115 -435.388 -264.951 120.696 20.028 -25.3616 PRESSAVG: 46702000 -8.70534 -6.39421 -2.05349 -6.39421 10.9036 51.8983 -2.05349 51.8983 -21.9515 GPRESSAVG: 46702000 -8.93957 -4.2258 -4.63298 -6.38559 11.9117 49.3636 -3.14857 50.7134 -21.5015 TIMING: 46702000 CPU: 77631.3, 0.00972593/step Wall: 77631.3, 0.00972593/step, 8.91003 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46702000 1876.4861 10331.5894 6936.6888 93.6127 -81340.7743 573.3213 0.0000 0.0000 24401.9899 -37127.0862 310.1037 -61529.0761 -36953.2776 309.6181 -176.7544 -167.5679 350286.9334 -6.5844 -6.1765 PRESSURE: 46702500 214.185 -61.1679 -9.13335 -61.1679 234.719 117.097 -9.13335 117.097 -264.643 GPRESSURE: 46702500 355.803 -334.83 52.1052 -187.372 115.159 -6.96714 -15.5247 193.525 -272.38 PRESSAVG: 46702500 -76.0838 1.8809 51.3593 1.8809 23.8928 63.7247 51.3593 63.7247 3.52669 GPRESSAVG: 46702500 -76.8278 2.0086 51.2001 1.11933 21.0011 65.4609 52.4674 64.0014 2.03718 TIMING: 46702500 CPU: 77636.2, 0.00973326/step Wall: 77636.2, 0.00973326/step, 8.9154 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46702500 1876.0628 10267.3165 6921.1732 106.1424 -81722.4982 729.2007 0.0000 0.0000 24302.1043 -37520.4983 308.8343 -61822.6027 -37346.7044 308.8717 61.4203 66.1941 349755.0924 -16.2214 -17.9298 PRESSURE: 46703000 162.294 -58.5539 146.909 -58.5539 298.768 78.8999 146.909 78.8999 44.1302 GPRESSURE: 46703000 105.335 -145.245 185.222 -121.503 370.913 189.544 325.336 -107.28 115.858 PRESSAVG: 46703000 -59.2391 -38.4868 11.1575 -38.4868 62.202 -1.32054 11.1575 -1.32054 24.6988 GPRESSAVG: 46703000 -57.0389 -39.9997 11.2554 -37.5495 61.8747 -1.58701 11.5027 -1.86559 23.3073 TIMING: 46703000 CPU: 77641.1, 0.00977483/step Wall: 77641.1, 0.00977483/step, 8.95211 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46703000 1895.5508 10437.0503 6985.8517 75.9769 -81715.3804 725.0804 0.0000 0.0000 24343.4324 -37252.4378 309.3595 -61595.8702 -37071.3438 308.8050 168.3974 197.3685 349107.9040 9.2206 9.3810 LDB: ============= START OF LOAD BALANCING ============== 77646.2 LDB: ============== END OF LOAD BALANCING =============== 77646.2 LDB: =============== DONE WITH MIGRATION ================ 77646.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77646.6 LDB: Largest compute 2464 load 0.045120 is 13.6% of average load 0.330726 LDB: Average compute 0.012490 is 3.8% of average load 0.330726 LDB: TIME 77646.6 LOAD: AVG 0.330726 MAX 0.358443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77646.6 LOAD: AVG 0.330726 MAX 0.358443 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77646.6 LOAD: AVG 0.330726 MAX 0.349647 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77646.6 LDB: =============== DONE WITH MIGRATION ================ 77646.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46703500 757.339 -227.954 155.951 -227.954 202.719 82.5705 155.951 82.5705 569.227 GPRESSURE: 46703500 669.668 -358.894 85.2648 -117.659 306.144 81.5207 229.865 160.293 578.023 PRESSAVG: 46703500 -36.8535 10.2545 66.3771 10.2545 43.5481 41.7102 66.3771 41.7102 -22.1636 GPRESSAVG: 46703500 -36.5466 11.6578 67.0591 11.1132 42.6104 42.7755 66.5585 44.4978 -23.1383 TIMING: 46703500 CPU: 77646, 0.00982951/step Wall: 77646, 0.00982951/step, 9.00083 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46703500 1937.0899 10562.1602 6955.4104 94.4469 -81719.1556 554.6595 0.0000 0.0000 24541.4247 -37073.9640 311.8756 -61615.3887 -36903.9678 310.4686 509.7618 517.9448 348213.5834 -5.1563 -5.6915 PRESSURE: 46704000 -87.9105 19.5799 -162.592 19.5799 -101.322 -99.2059 -162.592 -99.2059 -395.838 GPRESSURE: 46704000 -153.711 -125.068 -66.4641 -92.9085 -36.692 -71.7476 -19.465 -42.9502 -317.785 PRESSAVG: 46704000 -42.2106 -38.0991 6.72703 -38.0991 30.6487 30.8216 6.72703 30.8216 -3.57585 GPRESSAVG: 46704000 -42.8242 -37.5475 7.0057 -39.9891 30.6509 30.2823 5.44664 29.5891 -2.47184 TIMING: 46704000 CPU: 77650.9, 0.00973469/step Wall: 77650.9, 0.00973469/step, 8.91265 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46704000 1962.8730 10621.1072 6881.5948 72.9583 -81477.0433 665.2335 0.0000 0.0000 24296.2381 -36977.0385 308.7598 -61273.2766 -36802.5514 311.0315 -195.0234 -169.3960 349633.5251 -5.0459 -4.8817 PRESSURE: 46704500 -328.3 18.4992 419.01 18.4992 550.416 40.8443 419.01 40.8443 -265.951 GPRESSURE: 46704500 -189.574 60.9349 410.774 -119.859 379.15 80.6141 340.374 -34.3293 -171.481 PRESSAVG: 46704500 -22.538 22.7213 82.0895 22.7213 76.9957 59.7431 82.0895 59.7431 7.55157 GPRESSAVG: 46704500 -20.6697 23.3929 82.4907 22.1554 75.9037 58.6631 82.4658 57.9022 7.14165 TIMING: 46704500 CPU: 77655.8, 0.00974771/step Wall: 77655.8, 0.00974771/step, 8.92321 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46704500 1870.1211 10410.4124 6952.5338 105.9323 -81182.9252 471.5100 0.0000 0.0000 24209.9434 -37162.4721 307.6631 -61372.4155 -36983.8000 311.0450 -14.6116 6.0315 349778.0444 20.6698 20.7919 LDB: ============= START OF LOAD BALANCING ============== 77661.9 LDB: ============== END OF LOAD BALANCING =============== 77661.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77661.9 LDB: ============= START OF LOAD BALANCING ============== 77662.2 LDB: Largest compute 2548 load 0.042422 is 12.8% of average load 0.330644 LDB: Average compute 0.012532 is 3.8% of average load 0.330644 LDB: TIME 77662.2 LOAD: AVG 0.330644 MAX 0.352833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77662.2 LOAD: AVG 0.330644 MAX 0.352833 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77662.3 LOAD: AVG 0.330644 MAX 0.35023 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77662.3 LDB: =============== DONE WITH MIGRATION ================ 77662.3 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 -27.4688 -259.473 -197.298 -259.473 19.9258 -316.233 -197.298 -316.233 -306.006 GPRESSURE: 46705000 -38.5156 -293.384 23.8496 -328.512 50.2695 -410.866 -255.646 -247.1 -205.346 PRESSAVG: 46705000 -35.2374 36.3257 21.4708 36.3257 0.0217177 23.1212 21.4708 23.1212 10.9926 GPRESSAVG: 46705000 -34.9362 34.6319 22.1364 37.5946 -0.143219 23.4748 20.2941 26.7263 14.1353 TIMING: 46705000 CPU: 77660.7, 0.00983658/step Wall: 77660.7, 0.00983658/step, 9.0032 hours remaining, 3951.871094 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: 46705000 1902.1812 10432.9204 6927.8198 92.4880 -81389.4596 546.9270 0.0000 0.0000 24356.5855 -37130.5377 309.5267 -61487.1232 -36957.9516 309.7622 -104.5163 -64.5307 348462.7547 -8.0743 -6.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46705000 PRESSURE: 46705500 -498.24 -268.411 -69.3288 -268.411 -848.171 -11.1299 -69.3288 -11.1299 -357.695 GPRESSURE: 46705500 -427.055 25.701 -83.9253 -226.564 -794.103 -16.2873 -213.06 45.1527 -448.034 PRESSAVG: 46705500 -37.8976 9.99461 75.9135 9.99461 2.88961 16.7625 75.9135 16.7625 -17.7121 GPRESSAVG: 46705500 -37.9225 11.085 74.141 10.8088 2.97114 18.003 74.9926 18.5974 -17.9236 TIMING: 46705500 CPU: 77665.6, 0.00983814/step Wall: 77665.6, 0.00983814/step, 9.00326 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46705500 1888.7494 10445.2017 6934.1148 86.6775 -81483.0847 399.7803 0.0000 0.0000 24435.1532 -37293.4078 310.5251 -61728.5611 -37115.4999 310.0576 -568.0354 -556.3971 349695.1403 -17.5734 -17.6250 PRESSURE: 46706000 -172.884 -249.762 -10.0424 -249.762 -254.544 117.71 -10.0424 117.71 -270.169 GPRESSURE: 46706000 -149.138 -204.409 -68.3186 -212.302 -230.93 143.961 -9.44507 142.747 -263.617 PRESSAVG: 46706000 -43.266 -13.6189 15.5221 -13.6189 56.9924 88.0654 15.5221 88.0654 -24.2108 GPRESSAVG: 46706000 -44.1034 -13.0867 14.82 -13.4622 56.3697 88.7399 16.1974 85.2617 -23.8631 TIMING: 46706000 CPU: 77670.5, 0.00979904/step Wall: 77670.5, 0.00979904/step, 8.96612 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46706000 1905.3113 10407.6646 6933.2788 88.8960 -81575.7825 560.9957 0.0000 0.0000 24454.0757 -37225.5604 310.7656 -61679.6361 -37041.3597 309.2187 -232.5323 -214.5616 349268.3659 -3.4948 -3.8656 PRESSURE: 46706500 -765.138 29.4012 437.903 29.4012 -314.853 -158.292 437.903 -158.292 109.307 GPRESSURE: 46706500 -677.292 -98.3296 517.406 67.899 -238.235 -149.807 209.725 -188.202 48.5217 PRESSAVG: 46706500 -19.5451 -48.6832 40.9272 -48.6832 13.9507 -43.1035 40.9272 -43.1035 -3.66654 GPRESSAVG: 46706500 -18.8311 -49.0893 41.8223 -48.4583 13.784 -43.9471 44.0687 -44.8204 -4.98867 TIMING: 46706500 CPU: 77675.4, 0.00979798/step Wall: 77675.4, 0.00979798/step, 8.96379 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46706500 1957.3819 10533.0169 6919.7033 92.1502 -81073.0417 311.2187 0.0000 0.0000 24407.6329 -36851.9377 310.1754 -61259.5705 -36680.8119 310.7938 -323.5615 -289.0018 351508.3297 -3.0870 -3.3453 LDB: ============= START OF LOAD BALANCING ============== 77677.6 LDB: ============== END OF LOAD BALANCING =============== 77677.6 LDB: =============== DONE WITH MIGRATION ================ 77677.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77678 LDB: Largest compute 562 load 0.046272 is 14.0% of average load 0.330883 LDB: Average compute 0.012456 is 3.8% of average load 0.330883 LDB: TIME 77678 LOAD: AVG 0.330883 MAX 0.355671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77678 LOAD: AVG 0.330883 MAX 0.355671 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77678 LOAD: AVG 0.330883 MAX 0.350075 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77678 LDB: =============== DONE WITH MIGRATION ================ 77678 Info: useSync: 1 useProxySync: 0 PRESSURE: 46707000 122.879 -208.267 108.256 -208.267 290.274 -116.805 108.256 -116.805 -648.637 GPRESSURE: 46707000 223.144 -48.5015 127.616 -295.918 339.347 -115.595 -0.250723 -243.614 -668.666 PRESSAVG: 46707000 -17.6005 -47.0435 45.753 -47.0435 65.3556 38.2285 45.753 38.2285 6.4399 GPRESSAVG: 46707000 -16.376 -47.3632 46.4823 -46.5918 64.6311 39.211 47.6295 37.9758 7.64597 TIMING: 46707000 CPU: 77680.3, 0.00974781/step Wall: 77680.3, 0.00974781/step, 8.91654 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46707000 1900.1869 10468.9713 6830.1528 96.7999 -81191.5454 476.9630 0.0000 0.0000 24506.9092 -36911.5623 311.4370 -61418.4714 -36730.3309 310.4490 -78.4949 -35.3914 349519.8074 18.0650 18.6337 PRESSURE: 46707500 -173.922 390.913 -332.098 390.913 65.1655 -438.179 -332.098 -438.179 278.4 GPRESSURE: 46707500 -232.894 181.963 -360.936 460.886 147.926 -540.46 -359.68 -335.019 228.471 PRESSAVG: 46707500 -59.7153 13.6221 18.5147 13.6221 38.3237 -18.1813 18.5147 -18.1813 8.32125 GPRESSAVG: 46707500 -58.0016 13.9109 17.7946 15.1449 35.4299 -18.0547 16.9131 -17.316 9.80802 TIMING: 46707500 CPU: 77685.1, 0.00974378/step Wall: 77685.1, 0.00974378/step, 8.9115 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46707500 1882.5204 10484.9484 6913.3562 99.1226 -81153.7818 484.5578 0.0000 0.0000 24442.7537 -36846.5227 310.6217 -61289.2764 -36663.8371 311.2264 56.5478 47.8340 350450.5960 -4.3568 -4.2546 PRESSURE: 46708000 -796.211 98.387 -15.9914 98.387 -16.7063 181.577 -15.9914 181.577 -353.295 GPRESSURE: 46708000 -685.49 163.409 -78.6045 193.235 -107.372 323.579 191.669 19.3584 -355.269 PRESSAVG: 46708000 -53.4821 20.8314 -17.336 20.8314 1.17405 -11.3026 -17.336 -11.3026 30.3646 GPRESSAVG: 46708000 -53.401 20.0437 -17.4918 20.9472 0.623222 -12.2814 -17.6007 -9.25855 30.5405 TIMING: 46708000 CPU: 77690, 0.00977072/step Wall: 77690, 0.00977072/step, 8.93478 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46708000 1936.1384 10458.8594 6873.1316 79.7581 -81393.1834 352.9866 0.0000 0.0000 24513.1619 -37179.1474 311.5165 -61692.3093 -36999.6462 311.5366 -388.7374 -382.7103 348994.7059 -7.3145 -7.4124 LDB: ============= START OF LOAD BALANCING ============== 77693.2 LDB: ============== END OF LOAD BALANCING =============== 77693.2 LDB: =============== DONE WITH MIGRATION ================ 77693.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77693.6 LDB: Largest compute 107 load 0.042292 is 12.7% of average load 0.331937 LDB: Average compute 0.012550 is 3.8% of average load 0.331937 LDB: TIME 77693.6 LOAD: AVG 0.331937 MAX 0.356514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77693.6 LOAD: AVG 0.331937 MAX 0.356514 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77693.6 LOAD: AVG 0.331937 MAX 0.350899 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77693.6 LDB: =============== DONE WITH MIGRATION ================ 77693.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46708500 -196.524 -42.6596 -239.731 -42.6596 -19.6277 59.382 -239.731 59.382 -314.358 GPRESSURE: 46708500 -269.945 -104.009 -214.265 8.3359 67.4885 154.17 -166.7 46.9361 -299.273 PRESSAVG: 46708500 9.76557 -23.7514 5.21495 -23.7514 -11.3318 -21.2237 5.21495 -21.2237 41.0009 GPRESSAVG: 46708500 9.92811 -22.2684 4.82794 -23.88 -10.5095 -22.9819 4.25221 -22.4356 40.3894 TIMING: 46708500 CPU: 77694.9, 0.00982188/step Wall: 77694.9, 0.00982188/step, 8.9802 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46708500 1908.8023 10398.5061 6833.5135 92.8853 -81438.3453 370.9124 0.0000 0.0000 24442.1693 -37391.5565 310.6143 -61833.7257 -37216.8237 309.8983 -176.8364 -167.2430 348829.2741 13.1449 13.2693 PRESSURE: 46709000 415.517 3.6467 210.548 3.6467 375.55 -146.507 210.548 -146.507 200.234 GPRESSURE: 46709000 418.103 49.6647 157.872 148.036 398.522 -296.412 316.883 -172.313 213.779 PRESSAVG: 46709000 -9.65543 25.6048 27.627 25.6048 45.8224 3.26922 27.627 3.26922 -5.27224 GPRESSAVG: 46709000 -10.0183 23.8877 27.9478 26.1764 46.5181 3.9879 26.7775 1.31246 -4.71932 TIMING: 46709000 CPU: 77699.8, 0.00975453/step Wall: 77699.8, 0.00975453/step, 8.91726 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46709000 1934.1283 10348.2481 6902.6706 90.2988 -81683.9421 789.5509 0.0000 0.0000 24595.3547 -37023.6906 312.5610 -61619.0453 -36843.8789 309.6399 330.4336 343.4679 348787.7014 10.2982 10.5935 PRESSURE: 46709500 -176.415 31.2035 -38.3211 31.2035 402.067 9.16766 -38.3211 9.16766 222.09 GPRESSURE: 46709500 -2.8678 57.1323 -6.40951 -90.2036 326.639 221.725 110.113 -135.277 171.105 PRESSAVG: 46709500 -7.81298 -22.4926 53.7657 -22.4926 27.2549 -41.4823 53.7657 -41.4823 -1.80354 GPRESSAVG: 46709500 -7.77991 -20.23 55.9054 -23.0974 27.7866 -42.1026 52.5936 -41.028 -3.92779 TIMING: 46709500 CPU: 77704.7, 0.00975304/step Wall: 77704.7, 0.00975304/step, 8.91455 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46709500 1902.3952 10448.7873 6913.5165 80.7947 -81438.4774 618.6758 0.0000 0.0000 24496.3262 -36977.9817 311.3025 -61474.3079 -36790.0032 311.8554 149.2473 164.9587 349768.7402 5.8794 5.3596 LDB: ============= START OF LOAD BALANCING ============== 77708.8 LDB: ============== END OF LOAD BALANCING =============== 77708.8 LDB: =============== DONE WITH MIGRATION ================ 77708.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77709.2 LDB: Largest compute 2527 load 0.044339 is 13.5% of average load 0.329328 LDB: Average compute 0.012483 is 3.8% of average load 0.329328 LDB: TIME 77709.2 LOAD: AVG 0.329328 MAX 0.355175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77709.2 LOAD: AVG 0.329328 MAX 0.355175 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77709.2 LOAD: AVG 0.329328 MAX 0.348716 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77709.2 LDB: =============== DONE WITH MIGRATION ================ 77709.2 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 75.0158 -40.5308 -125.11 -40.5308 489.884 48.0446 -125.11 48.0446 -19.2407 GPRESSURE: 46710000 138.668 -141.314 -73.1641 29.9279 408.95 29.9675 -327.011 -115.282 55.7177 PRESSAVG: 46710000 -20.738 -33.1501 22.084 -33.1501 19.065 8.47454 22.084 8.47454 -7.64627 GPRESSAVG: 46710000 -20.7948 -34.1332 23.0346 -33.437 18.8693 6.72071 22.7457 9.04816 -8.14677 TIMING: 46710000 CPU: 77709.6, 0.00986556/step Wall: 77709.6, 0.00986557/step, 9.01603 hours remaining, 3951.871094 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: 46710000 1932.7169 10546.6090 6904.7782 99.1750 -81366.6081 573.6710 0.0000 0.0000 24598.4081 -36711.2500 312.5998 -61309.6581 -36537.2793 311.9925 181.8863 201.1118 349099.6714 -3.1064 -3.3574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46710000 PRESSURE: 46710500 272.541 136.844 -57.7832 136.844 -388.622 -17.0176 -57.7832 -17.0176 -217.503 GPRESSURE: 46710500 155.205 187.098 -10.2976 59.9379 -225.399 -60.6737 -191.041 -33.5095 -196.093 PRESSAVG: 46710500 -24.3485 6.1646 -49.2439 6.1646 50.2604 -42.4687 -49.2439 -42.4687 -5.25776 GPRESSAVG: 46710500 -24.5493 5.76154 -47.5304 6.36972 49.222 -40.4285 -50.8117 -42.8476 -7.53897 TIMING: 46710500 CPU: 77714.7, 0.0101514/step Wall: 77714.7, 0.0101514/step, 9.27584 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46710500 1908.1720 10485.3381 6872.6012 90.7879 -81683.4628 540.9590 0.0000 0.0000 24389.6907 -37395.9139 309.9474 -61785.6046 -37215.6000 310.5721 -111.1949 -88.7625 348570.5550 6.8847 5.7112 PRESSURE: 46711000 -947.362 -198.619 161.943 -198.619 -649.706 -327.726 161.943 -327.726 -57.6787 GPRESSURE: 46711000 -850.666 48.0163 171.267 -102.139 -529.79 -373.356 173.999 -207.583 -155.171 PRESSAVG: 46711000 59.0992 43.6778 19.9308 43.6778 -62.9412 -58.817 19.9308 -58.817 -3.40972 GPRESSAVG: 46711000 60.3268 46.6422 18.5581 41.8276 -63.1879 -58.5301 20.4167 -57.5896 -2.68476 TIMING: 46711000 CPU: 77719.6, 0.00977717/step Wall: 77719.6, 0.00977717/step, 8.93253 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46711000 1943.3376 10379.3635 6883.9663 93.9910 -81362.5671 520.0768 0.0000 0.0000 24652.2249 -36889.6070 313.2837 -61541.8318 -36700.4618 311.0968 -551.5822 -511.8756 349484.1740 -2.4172 -1.8486 LDB: ============= START OF LOAD BALANCING ============== 77724.7 LDB: ============== END OF LOAD BALANCING =============== 77724.7 LDB: =============== DONE WITH MIGRATION ================ 77724.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77725.1 LDB: Largest compute 132 load 0.040620 is 12.2% of average load 0.332044 LDB: Average compute 0.012542 is 3.8% of average load 0.332044 LDB: TIME 77725.1 LOAD: AVG 0.332044 MAX 0.360464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77725.1 LOAD: AVG 0.332044 MAX 0.360464 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77725.1 LOAD: AVG 0.332044 MAX 0.351655 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77725.1 LDB: =============== DONE WITH MIGRATION ================ 77725.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46711500 -278.244 -127.161 -279.577 -127.161 256.139 -33.2122 -279.577 -33.2122 -349.236 GPRESSURE: 46711500 -347.69 -263.874 -190.332 -132.123 267.398 -0.880534 -148.258 -96.7388 -239.672 PRESSAVG: 46711500 20.6947 -8.92073 -6.91798 -8.92073 67.8633 -52.7457 -6.91798 -52.7457 18.6424 GPRESSAVG: 46711500 19.2723 -10.3933 -7.51298 -6.63423 68.967 -54.4601 -7.19368 -54.0117 18.7587 TIMING: 46711500 CPU: 77724.5, 0.00983607/step Wall: 77724.5, 0.00983607/step, 8.98497 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46711500 1857.0959 10426.0918 6950.2996 82.5986 -81309.1670 472.7969 0.0000 0.0000 24491.9684 -37028.3159 311.2471 -61520.2842 -36853.7863 311.2671 -123.7803 -106.6549 349161.5805 35.7335 35.6660 PRESSURE: 46712000 488.195 317.874 -323.068 317.874 690.732 -185.902 -323.068 -185.902 59.4111 GPRESSURE: 46712000 463.643 291.12 -399.708 259.173 805.571 -77.6651 -330.383 -12.4954 33.6733 PRESSAVG: 46712000 -49.9281 16.5947 36.4633 16.5947 87.5042 -30.9003 36.4633 -30.9003 0.349284 GPRESSAVG: 46712000 -48.1201 15.3676 37.3216 15.7958 85.4667 -29.1439 36.5277 -30.2197 1.22324 TIMING: 46712000 CPU: 77729.4, 0.00973808/step Wall: 77729.4, 0.00973808/step, 8.89412 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46712000 1870.8820 10418.8412 6905.4698 97.8191 -81282.3723 423.2188 0.0000 0.0000 24468.6390 -37097.5024 310.9506 -61566.1414 -36918.5227 310.5659 412.7794 434.2957 349540.3454 12.6418 12.8566 PRESSURE: 46712500 262.646 -171.974 207.557 -171.974 252.256 -128.287 207.557 -128.287 330.89 GPRESSURE: 46712500 440.129 -146.353 139.1 -180.271 38.1644 -211.195 70.3814 -131.447 356.986 PRESSAVG: 46712500 -62.3143 17.6325 27.9141 17.6325 52.3922 45.0963 27.9141 45.0963 -3.89761 GPRESSAVG: 46712500 -62.0442 16.3601 28.0281 16.8936 53.7234 45.3973 28.5805 46.7547 -4.54294 TIMING: 46712500 CPU: 77734.2, 0.00975216/step Wall: 77734.2, 0.00975216/step, 8.90562 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46712500 1951.5106 10478.3576 6922.4350 89.1528 -81519.4459 703.7798 0.0000 0.0000 24416.1888 -36958.0214 310.2841 -61374.2102 -36780.1752 310.8522 281.9305 278.4265 349428.0495 -4.6066 -4.2879 LDB: ============= START OF LOAD BALANCING ============== 77740.3 LDB: ============== END OF LOAD BALANCING =============== 77740.3 LDB: =============== DONE WITH MIGRATION ================ 77740.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77740.7 LDB: Largest compute 132 load 0.045211 is 13.6% of average load 0.331498 LDB: Average compute 0.012500 is 3.8% of average load 0.331498 LDB: TIME 77740.7 LOAD: AVG 0.331498 MAX 0.354083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77740.7 LOAD: AVG 0.331498 MAX 0.354083 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77740.7 LOAD: AVG 0.331498 MAX 0.349918 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77740.7 LDB: =============== DONE WITH MIGRATION ================ 77740.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46713000 -258.883 134.754 189.786 134.754 -22.8028 200.351 189.786 200.351 191.052 GPRESSURE: 46713000 -171.18 136.807 178.196 9.15038 -82.5883 218.748 211.156 230.399 270.896 PRESSAVG: 46713000 -63.3323 -41.5076 38.9316 -41.5076 50.0779 39.1538 38.9316 39.1538 -27.4862 GPRESSAVG: 46713000 -62.936 -40.2109 40.1161 -41.99 49.53 37.3154 39.7671 41.1799 -25.9582 TIMING: 46713000 CPU: 77739.2, 0.00981212/step Wall: 77739.2, 0.00981212/step, 8.95901 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46713000 1905.4841 10494.3731 6947.3544 88.0145 -81536.9238 612.0376 0.0000 0.0000 24309.5523 -37180.1077 308.9290 -61489.6600 -37007.8400 310.6521 -30.2115 5.7090 350196.0875 -13.5802 -13.1214 PRESSURE: 46713500 3.39075 -190.17 61.3066 -190.17 546.701 49.8725 61.3066 49.8725 -362.756 GPRESSURE: 46713500 136.069 -202.44 157.117 -101.359 293.541 281.672 108.748 59.1367 -189.652 PRESSAVG: 46713500 -5.42738 23.4219 -21.3597 23.4219 -33.9873 65.3169 -21.3597 65.3169 15.1176 GPRESSAVG: 46713500 -5.17048 23.4315 -20.9898 22.4425 -32.965 66.0714 -22.1312 64.1333 15.5445 TIMING: 46713500 CPU: 77744, 0.00971205/step Wall: 77744, 0.00971205/step, 8.8663 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46713500 1901.4472 10515.1105 6885.1939 91.0663 -81430.4557 525.7337 0.0000 0.0000 24335.0492 -37176.8550 309.2530 -61511.9042 -37001.8878 310.0964 62.4451 79.9860 348903.8968 -8.0990 -7.5303 PRESSURE: 46714000 -354.874 -83.5714 -173.727 -83.5714 -329.223 153.177 -173.727 153.177 -538.15 GPRESSURE: 46714000 -421.86 -14.1409 -261.635 -203.611 -212.584 205.478 -83.1621 76.827 -570.759 PRESSAVG: 46714000 -56.854 -33.1661 -42.6093 -33.1661 0.781718 -14.7006 -42.6093 -14.7006 -14.0766 GPRESSAVG: 46714000 -56.0646 -33.7325 -41.8772 -32.6974 0.516105 -14.6667 -40.9019 -14.3782 -13.6777 TIMING: 46714000 CPU: 77748.9, 0.00970801/step Wall: 77748.9, 0.00970801/step, 8.86125 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46714000 1860.3971 10446.2510 6890.1463 85.1977 -81322.4178 421.5651 0.0000 0.0000 24381.1409 -37237.7197 309.8387 -61618.8606 -37057.2980 309.5652 -407.4156 -401.7342 352047.7245 -23.3830 -23.0754 PRESSURE: 46714500 26.7744 92.4244 -260.008 92.4244 253.182 25.0437 -260.008 25.0437 -6.44434 GPRESSURE: 46714500 143.169 233.559 -218.434 199.376 258.261 -17.2136 -210.559 -33.2409 -55.6232 PRESSAVG: 46714500 -44.0439 -12.9926 -10.0516 -12.9926 9.23077 -48.9261 -10.0516 -48.9261 -27.8196 GPRESSAVG: 46714500 -45.0727 -12.069 -13 -13.9086 11.8493 -49.3557 -8.04028 -49.6526 -27.4256 TIMING: 46714500 CPU: 77753.7, 0.00976471/step Wall: 77753.7, 0.00976471/step, 8.91166 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46714500 1927.9660 10297.6313 6898.7463 77.5006 -81405.8087 585.5742 0.0000 0.0000 24241.9034 -37376.4869 308.0693 -61618.3903 -37190.0952 309.1362 91.1706 115.2689 350457.0243 -20.8776 -20.2163 LDB: ============= START OF LOAD BALANCING ============== 77755.9 LDB: ============== END OF LOAD BALANCING =============== 77755.9 LDB: =============== DONE WITH MIGRATION ================ 77755.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77756.3 LDB: Largest compute 2503 load 0.044146 is 13.3% of average load 0.331950 LDB: Average compute 0.012481 is 3.8% of average load 0.331950 LDB: TIME 77756.3 LOAD: AVG 0.33195 MAX 0.354705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77756.3 LOAD: AVG 0.33195 MAX 0.354705 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77756.3 LOAD: AVG 0.33195 MAX 0.351563 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77756.3 LDB: =============== DONE WITH MIGRATION ================ 77756.3 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 -7.37761 -158.739 -85.5756 -158.739 62.5741 197.827 -85.5756 197.827 -546.63 GPRESSURE: 46715000 3.15398 -304.034 6.83458 -104.264 93.1563 453.598 -160.089 82.3616 -468.323 PRESSAVG: 46715000 0.0230039 66.4277 -23.5015 66.4277 29.0288 -45.363 -23.5015 -45.363 -13.0855 GPRESSAVG: 46715000 1.35683 66.8153 -20.5188 68.2934 30.1792 -44.1797 -24.916 -47.7937 -13.4892 TIMING: 46715000 CPU: 77758.7, 0.00987885/step Wall: 77758.7, 0.00987885/step, 9.01445 hours remaining, 3951.871094 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: 46715000 1820.9494 10395.6424 6920.2721 83.0675 -81082.4039 262.8517 0.0000 0.0000 24386.2634 -37213.3574 309.9038 -61599.6208 -37029.4071 309.4747 -163.8112 -124.0043 348820.2056 5.3221 6.0156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46715000 PRESSURE: 46715500 321.21 8.8914 -160.228 8.8914 322.227 97.1392 -160.228 97.1392 -105.864 GPRESSURE: 46715500 430.357 138.962 -206.094 -29.8049 247.22 149.876 -337.081 -138.78 -17.6255 PRESSAVG: 46715500 9.95959 17.9842 -65.6872 17.9842 -18.0759 8.89768 -65.6872 8.89768 -20.8516 GPRESSAVG: 46715500 10.3884 18.536 -64.7476 17.8143 -16.998 10.963 -66.2248 9.09158 -22.6033 TIMING: 46715500 CPU: 77763.6, 0.00981571/step Wall: 77763.6, 0.00981571/step, 8.95548 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46715500 1903.3782 10389.0460 6946.9435 78.3902 -81580.2199 627.1171 0.0000 0.0000 24289.4359 -37345.9089 308.6733 -61635.3448 -37166.3747 309.6974 179.1909 219.9841 349515.0589 -9.6560 -9.7376 PRESSURE: 46716000 986.452 -106.229 130.488 -106.229 252.065 -383.846 130.488 -383.846 -37.3316 GPRESSURE: 46716000 775.192 -88.3002 202.301 -74.7983 415.018 -272.153 -26.3429 -290.052 147.326 PRESSAVG: 46716000 83.85 7.03676 -6.60494 7.03676 6.65923 -26.3619 -6.60494 -26.3619 -6.25878 GPRESSAVG: 46716000 83.6378 7.2366 -8.73286 7.37991 6.48888 -23.9102 -6.49782 -25.1978 -6.58295 TIMING: 46716000 CPU: 77768.5, 0.00982036/step Wall: 77768.5, 0.00982036/step, 8.95835 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46716000 1879.4485 10416.1361 6889.3374 80.7021 -81651.2403 713.1128 0.0000 0.0000 24285.6033 -37386.9002 308.6246 -61672.5035 -37218.3398 309.3430 400.3952 445.8453 349167.6027 28.0835 27.8479 LDB: ============= START OF LOAD BALANCING ============== 77771.7 LDB: ============== END OF LOAD BALANCING =============== 77771.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77771.7 LDB: ============= START OF LOAD BALANCING ============== 77772.1 LDB: Largest compute 2976 load 0.041599 is 12.6% of average load 0.329939 LDB: Average compute 0.012492 is 3.8% of average load 0.329939 LDB: TIME 77772.1 LOAD: AVG 0.329939 MAX 0.354655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77772.1 LOAD: AVG 0.329939 MAX 0.354655 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77772.1 LOAD: AVG 0.329939 MAX 0.349558 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77772.1 LDB: =============== DONE WITH MIGRATION ================ 77772.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46716500 177.381 135.572 -34.4671 135.572 -99.8487 -57.1005 -34.4671 -57.1005 -39.2081 GPRESSURE: 46716500 165.452 233.657 74.2731 133.404 41.0783 -53.7677 -121.456 -224.63 -130.478 PRESSAVG: 46716500 12.3766 74.191 -65.0287 74.191 -6.78965 31.0389 -65.0287 31.0389 4.3451 GPRESSAVG: 46716500 11.811 73.5816 -66.0037 71.8454 -6.17763 30.4857 -65.6316 29.7101 4.6286 TIMING: 46716500 CPU: 77773.4, 0.00980645/step Wall: 77773.4, 0.00980645/step, 8.9443 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46716500 1910.3956 10415.6384 6875.8946 92.4780 -81698.2022 692.7196 0.0000 0.0000 24515.7652 -37195.3109 311.5495 -61711.0761 -37018.3622 309.3460 12.7748 25.3509 348865.4489 3.3107 3.4207 PRESSURE: 46717000 -607.462 -351.272 240.891 -351.272 -466.908 -1.08301 240.891 -1.08301 -494.212 GPRESSURE: 46717000 -721.538 -304.499 273.146 -240.088 -350.998 -23.533 60.8509 -100.561 -441.986 PRESSAVG: 46717000 -45.0009 -21.1289 20.8535 -21.1289 54.405 14.7463 20.8535 14.7463 -7.70912 GPRESSAVG: 46717000 -46.1962 -22.7032 20.3106 -20.1196 54.5057 12.878 21.9648 14.503 -5.45543 TIMING: 46717000 CPU: 77778.3, 0.00973911/step Wall: 77778.3, 0.00973911/step, 8.88153 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46717000 1897.3145 10375.9586 6904.8759 94.2488 -81580.5197 670.9825 0.0000 0.0000 24369.4504 -37267.6890 309.6901 -61637.1394 -37085.5347 309.9826 -522.8606 -504.8409 350240.2547 0.5650 0.9513 PRESSURE: 46717500 -228.535 -195.649 83.9375 -195.649 276.896 267.77 83.9375 267.77 211.571 GPRESSURE: 46717500 -152.629 -167.815 35.3828 -240.133 401.365 265.574 105.214 372.731 85.284 PRESSAVG: 46717500 -33.714 4.46473 -46.955 4.46473 30.0832 -0.739433 -46.955 -0.739433 -10.1785 GPRESSAVG: 46717500 -32.0884 6.22428 -45.5694 4.76152 31.1286 -1.30602 -46.3377 2.21933 -10.9944 TIMING: 46717500 CPU: 77783.2, 0.00975447/step Wall: 77783.2, 0.00975447/step, 8.89418 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46717500 1938.6656 10417.0838 6932.7748 77.1753 -81259.5453 603.0772 0.0000 0.0000 24185.9901 -37104.7784 307.3587 -61290.7685 -36921.6985 310.6874 86.6443 111.3401 350760.7740 -4.6031 -3.9848 LDB: ============= START OF LOAD BALANCING ============== 77787.3 LDB: ============== END OF LOAD BALANCING =============== 77787.3 LDB: =============== DONE WITH MIGRATION ================ 77787.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77787.7 LDB: Largest compute 95 load 0.043080 is 13.1% of average load 0.329358 LDB: Average compute 0.012492 is 3.8% of average load 0.329358 LDB: TIME 77787.7 LOAD: AVG 0.329358 MAX 0.356065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77787.7 LOAD: AVG 0.329358 MAX 0.356065 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77787.7 LOAD: AVG 0.329358 MAX 0.347433 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77787.7 LDB: =============== DONE WITH MIGRATION ================ 77787.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46718000 249.067 101.243 -624.266 101.243 89.0912 -239.342 -624.266 -239.342 -615.338 GPRESSURE: 46718000 180.504 50.4157 -522.328 228.004 159.03 -358.366 -399.11 69.5623 -542.98 PRESSAVG: 46718000 -39.7577 -12.7184 32.3491 -12.7184 23.4139 23.3223 32.3491 23.3223 19.5829 GPRESSAVG: 46718000 -39.9374 -13.8933 30.8949 -12.6671 24.0202 26.5998 31.9584 22.6139 18.4711 TIMING: 46718000 CPU: 77788.1, 0.0098219/step Wall: 77788.1, 0.0098219/step, 8.9543 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46718000 1901.2435 10231.2829 6948.1099 95.7513 -81302.5858 520.7494 0.0000 0.0000 24102.1257 -37503.3230 306.2930 -61605.4487 -37323.2628 308.9182 -92.3931 -67.8152 349197.9123 1.0797 0.8513 PRESSURE: 46718500 -185.98 340.311 -2.75705 340.311 -569.471 307.684 -2.75705 307.684 3.04787 GPRESSURE: 46718500 -177.557 336.212 89.037 214.805 -472.739 297.733 -172.324 254.553 -8.76603 PRESSAVG: 46718500 -20.8827 16.4731 10.5824 16.4731 17.8529 -8.64012 10.5824 -8.64012 -3.60446 GPRESSAVG: 46718500 -21.7939 15.6307 10.4249 17.0389 18.5145 -9.61108 10.202 -8.69036 -2.25118 TIMING: 46718500 CPU: 77792.9, 0.00967613/step Wall: 77792.9, 0.00967613/step, 8.82006 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46718500 1974.7687 10455.4064 6885.7007 103.2731 -81565.0150 592.6614 0.0000 0.0000 24269.1217 -37284.0830 308.4152 -61553.2046 -37113.8153 308.1372 -250.8011 -219.6874 350203.1118 -2.2114 -1.8435 PRESSURE: 46719000 -152.278 -15.0444 -333.098 -15.0444 -853.562 104.323 -333.098 104.323 -109.142 GPRESSURE: 46719000 -113.782 -14.6805 -414.199 3.14542 -806.024 30.2792 -173.256 149.886 -152.01 PRESSAVG: 46719000 -23.0367 64.1693 -2.32728 64.1693 22.7735 35.4929 -2.32728 35.4929 7.49007 GPRESSAVG: 46719000 -20.2335 63.7623 -3.3982 62.5023 21.3359 33.6878 -1.55403 36.4557 7.67029 TIMING: 46719000 CPU: 77797.7, 0.00965076/step Wall: 77797.7, 0.00965076/step, 8.79559 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46719000 1948.2699 10311.2745 6962.6588 94.1929 -81338.5348 561.4957 0.0000 0.0000 24470.2521 -36990.3908 310.9711 -61460.6430 -36803.2882 309.6636 -371.6605 -357.2721 351034.6888 2.4089 2.9242 LDB: ============= START OF LOAD BALANCING ============== 77802.8 LDB: ============== END OF LOAD BALANCING =============== 77802.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77802.8 LDB: ============= START OF LOAD BALANCING ============== 77803.2 LDB: Largest compute 2601 load 0.043537 is 13.2% of average load 0.329279 LDB: Average compute 0.012464 is 3.8% of average load 0.329279 LDB: TIME 77803.2 LOAD: AVG 0.329279 MAX 0.355254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77803.2 LOAD: AVG 0.329279 MAX 0.355254 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77803.2 LOAD: AVG 0.329279 MAX 0.347801 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77803.2 LDB: =============== DONE WITH MIGRATION ================ 77803.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46719500 402.793 217.238 -182.359 217.238 8.25677 164.869 -182.359 164.869 -191.615 GPRESSURE: 46719500 222.404 89.689 -176.691 210.921 59.9146 55.9793 -165.476 244.506 -82.3221 PRESSAVG: 46719500 14.2175 42.739 -4.37913 42.739 -10.7085 -29.0764 -4.37913 -29.0764 18.9388 GPRESSAVG: 46719500 14.0175 42.6323 -4.16348 44.5397 -9.33123 -27.725 -3.80987 -30.5309 20.3613 TIMING: 46719500 CPU: 77802.6, 0.00978719/step Wall: 77802.6, 0.00978719/step, 8.91858 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46719500 1953.1559 10416.6402 6903.2507 92.4182 -81214.1624 600.7195 0.0000 0.0000 24373.6078 -36874.3702 309.7430 -61247.9780 -36696.8169 311.2713 73.1451 66.6655 351839.1569 7.4826 8.3492 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 -279.979 -27.9414 73.6401 -27.9414 -113.522 -187.78 73.6401 -187.78 428.865 GPRESSURE: 46720000 -265.906 -36.0333 147.823 136.019 -5.05021 -243.159 32.7079 -281.069 441.084 PRESSAVG: 46720000 -24.3801 10.3785 -45.527 10.3785 38.2646 -13.2068 -45.527 -13.2068 26.9969 GPRESSAVG: 46720000 -24.3006 8.27784 -43.4645 11.0441 37.5709 -14.0685 -45.6881 -13.0287 26.09 TIMING: 46720000 CPU: 77807.5, 0.00970562/step Wall: 77807.5, 0.00970562/step, 8.8429 hours remaining, 3951.871094 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: 46720000 1879.9177 10525.7062 6925.6245 91.6433 -81254.2889 462.0815 0.0000 0.0000 24493.4271 -36875.8886 311.2657 -61369.3157 -36695.8046 311.6060 11.7881 56.7092 349923.7627 13.6271 13.1201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46720000 PRESSURE: 46720500 260.186 -185.171 14.3145 -185.171 -75.4024 257.574 14.3145 257.574 -75.7024 GPRESSURE: 46720500 236.848 -299.354 -40.7841 -28.945 -57.8803 151.362 -52.0004 315.619 12.9087 PRESSAVG: 46720500 -62.1073 3.06343 18.2548 3.06343 -30.4358 5.65706 18.2548 5.65706 6.33813 GPRESSAVG: 46720500 -60.5769 3.42581 18.1585 2.83114 -30.6121 8.04819 18.7881 4.16674 5.87252 TIMING: 46720500 CPU: 77812.3, 0.00965173/step Wall: 77812.3, 0.00965173/step, 8.79245 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46720500 1884.7030 10462.7052 6919.2609 90.1856 -81389.5735 560.7458 0.0000 0.0000 24599.8322 -36872.1408 312.6179 -61471.9731 -36692.4216 310.6257 36.3603 63.9588 350161.1956 -28.7350 -28.4388 LDB: ============= START OF LOAD BALANCING ============== 77818.4 LDB: ============== END OF LOAD BALANCING =============== 77818.4 LDB: =============== DONE WITH MIGRATION ================ 77818.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77818.8 LDB: Largest compute 2503 load 0.041732 is 12.6% of average load 0.330208 LDB: Average compute 0.012472 is 3.8% of average load 0.330208 LDB: TIME 77818.8 LOAD: AVG 0.330208 MAX 0.355911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77818.8 LOAD: AVG 0.330208 MAX 0.355911 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77818.8 LOAD: AVG 0.330208 MAX 0.349475 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77818.8 LDB: =============== DONE WITH MIGRATION ================ 77818.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46721000 42.1771 -226.09 195.453 -226.09 189.999 149.975 195.453 149.975 269.276 GPRESSURE: 46721000 72.6953 -127.469 142.795 -166.253 205.29 126.159 -28.4139 52.8645 301.332 PRESSAVG: 46721000 -47.7531 -50.8605 6.2831 -50.8605 65.2943 34.1022 6.2831 34.1022 0.819723 GPRESSAVG: 46721000 -46.4442 -51.6636 6.74282 -51.8347 63.3773 34.0403 5.61169 33.7919 1.0351 TIMING: 46721000 CPU: 77817.2, 0.00972169/step Wall: 77817.2, 0.00972169/step, 8.85484 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46721000 1876.6107 10459.8875 6981.2126 91.9574 -81657.1216 800.6376 0.0000 0.0000 24525.7104 -36921.1055 311.6759 -61446.8159 -36737.7606 311.5292 167.1505 193.1060 349858.3643 6.1203 5.9894 PRESSURE: 46721500 212.82 -45.1892 125.859 -45.1892 -213.242 62.5294 125.859 62.5294 238.558 GPRESSURE: 46721500 258.766 -26.6292 222.577 -93.3398 -24.6132 148.92 -15.9018 -6.52682 29.4204 PRESSAVG: 46721500 -55.9334 -24.3786 8.3136 -24.3786 79.3644 11.3467 8.3136 11.3467 -5.97643 GPRESSAVG: 46721500 -54.8114 -22.5201 8.50241 -22.2594 79.8331 8.90892 9.2728 12.6035 -6.42012 TIMING: 46721500 CPU: 77822, 0.00971304/step Wall: 77822, 0.00971303/step, 8.84561 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46721500 1881.4770 10310.0665 6924.0182 103.8202 -81207.1122 403.7286 0.0000 0.0000 24318.5810 -37265.4206 309.0437 -61584.0016 -37080.8458 310.9138 79.3787 87.8578 351366.1615 5.8182 6.2006 PRESSURE: 46722000 -97.8095 158.929 -240.852 158.929 363.763 394.732 -240.852 394.732 78.7937 GPRESSURE: 46722000 161.641 232.829 -108.557 -36.197 146.651 359.207 -163.163 296.972 107.184 PRESSAVG: 46722000 -35.9494 0.0173771 -42.7795 0.0173771 -33.0257 8.1416 -42.7795 8.1416 20.7619 GPRESSAVG: 46722000 -35.979 -0.811349 -43.9711 0.0410486 -32.8982 8.80716 -40.6616 7.07629 21.8373 TIMING: 46722000 CPU: 77826.9, 0.00967736/step Wall: 77826.9, 0.00967736/step, 8.81178 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46722000 1902.5042 10465.8095 6950.5741 90.6582 -81678.3305 697.4248 0.0000 0.0000 24507.1785 -37064.1811 311.4404 -61571.3596 -36874.8051 310.1544 114.9157 138.4919 350641.7225 -16.0711 -15.6800 PRESSURE: 46722500 112.709 295.233 -141.02 295.233 483.351 19.7421 -141.02 19.7421 -578.194 GPRESSURE: 46722500 137.589 273.743 -213.166 114.685 454.708 142.968 -94.2557 -125.166 -493.387 PRESSAVG: 46722500 -0.925094 18.6746 10.8662 18.6746 5.03696 76.2419 10.8662 76.2419 -6.53948 GPRESSAVG: 46722500 -0.0115997 19.8263 10.4602 18.9339 5.66104 76.0681 10.2921 76.9323 -7.57758 TIMING: 46722500 CPU: 77831.7, 0.00967667/step Wall: 77831.7, 0.00967667/step, 8.8098 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46722500 1938.1227 10535.0158 6861.3034 89.7586 -81661.5890 683.2398 0.0000 0.0000 24499.2188 -37054.9299 311.3393 -61554.1488 -36878.8047 310.0587 5.9555 32.9701 349608.2478 -0.8092 -0.6427 LDB: ============= START OF LOAD BALANCING ============== 77833.9 LDB: ============== END OF LOAD BALANCING =============== 77833.9 LDB: =============== DONE WITH MIGRATION ================ 77833.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77834.3 LDB: Largest compute 107 load 0.043919 is 13.3% of average load 0.329594 LDB: Average compute 0.012463 is 3.8% of average load 0.329594 LDB: TIME 77834.3 LOAD: AVG 0.329594 MAX 0.348517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77834.3 LOAD: AVG 0.329594 MAX 0.348517 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77834.3 LOAD: AVG 0.329594 MAX 0.348517 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77834.3 LDB: =============== DONE WITH MIGRATION ================ 77834.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46723000 218.983 -141.023 308.501 -141.023 -104.494 -32.8123 308.501 -32.8123 -476.049 GPRESSURE: 46723000 95.9451 -234.854 231.519 112.046 -41.0252 -42.0674 386.635 185.103 -358.799 PRESSAVG: 46723000 -5.91356 -34.8587 -17.7292 -34.8587 34.2602 3.56017 -17.7292 3.56017 -27.2034 GPRESSAVG: 46723000 -9.10078 -35.8708 -19.5561 -37.8934 35.0143 4.37304 -18.9861 2.81711 -27.0223 TIMING: 46723000 CPU: 77836.5, 0.00970781/step Wall: 77836.5, 0.00970781/step, 8.8368 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46723000 1910.1536 10398.2464 6884.4341 97.7788 -81419.3561 453.5006 0.0000 0.0000 24339.2983 -37335.9444 309.3070 -61675.2427 -37161.4086 310.1226 -120.5200 -101.2931 349377.0501 0.3811 -0.3696 PRESSURE: 46723500 26.4139 27.1511 -32.1477 27.1511 46.8668 250.125 -32.1477 250.125 -134.02 GPRESSURE: 46723500 -104.56 -121.158 14.8942 -121.659 318.07 109.411 -46.5335 244.519 -225.634 PRESSAVG: 46723500 10.8126 4.92797 -4.32082 4.92797 42.5674 -45.2631 -4.32082 -45.2631 6.00971 GPRESSAVG: 46723500 11.0175 3.77689 -4.59906 6.02507 42.2874 -45.9836 -4.42097 -43.5538 4.72178 TIMING: 46723500 CPU: 77841.4, 0.00969975/step Wall: 77841.4, 0.00969975/step, 8.82812 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46723500 1934.4137 10467.9758 6899.2096 91.0720 -81375.0399 585.1229 0.0000 0.0000 24356.4660 -37040.7799 309.5251 -61397.2459 -36874.0596 309.9362 -20.2463 -4.0410 348916.4751 19.7966 19.3422 PRESSURE: 46724000 -83.0083 19.7313 -42.3149 19.7313 -464.091 -151.626 -42.3149 -151.626 -39.5648 GPRESSURE: 46724000 27.3714 61.5688 -205.601 -39.3446 -445.649 -130.25 25.6625 -58.23 -105.054 PRESSAVG: 46724000 -6.81204 -20.0029 7.54488 -20.0029 44.5496 -11.5967 7.54488 -11.5967 7.33803 GPRESSAVG: 46724000 -6.58762 -18.9117 5.59365 -20.4067 44.7211 -11.0992 4.56359 -13.1991 6.51538 TIMING: 46724000 CPU: 77846.3, 0.00977309/step Wall: 77846.3, 0.0097731/step, 8.89352 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46724000 1949.1360 10465.2855 6896.9954 73.0148 -81411.5503 587.5554 0.0000 0.0000 24304.9319 -37134.6313 308.8702 -61439.5632 -36958.5893 310.1356 -195.5547 -174.4439 348535.1702 15.0252 14.8830 LDB: ============= START OF LOAD BALANCING ============== 77849.5 LDB: ============== END OF LOAD BALANCING =============== 77849.5 LDB: =============== DONE WITH MIGRATION ================ 77849.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77849.8 LDB: Largest compute 107 load 0.042401 is 12.8% of average load 0.332384 LDB: Average compute 0.012570 is 3.8% of average load 0.332384 LDB: TIME 77849.8 LOAD: AVG 0.332384 MAX 0.358624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77849.9 LOAD: AVG 0.332384 MAX 0.358624 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77849.9 LOAD: AVG 0.332384 MAX 0.351756 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77849.9 LDB: =============== DONE WITH MIGRATION ================ 77849.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46724500 129.477 -378.754 112.721 -378.754 146.957 521.942 112.721 521.942 -308.344 GPRESSURE: 46724500 279.983 -328.364 113.717 -294.47 91.641 426.919 44.5011 382.985 -364.108 PRESSAVG: 46724500 5.55115 -0.265736 -8.7778 -0.265736 79.4425 -34.7039 -8.7778 -34.7039 30.6694 GPRESSAVG: 46724500 5.33241 -1.28021 -7.56653 -0.231685 78.2658 -34.5654 -7.78373 -36.531 30.9451 TIMING: 46724500 CPU: 77851.2, 0.00982081/step Wall: 77851.2, 0.00982081/step, 8.93557 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46724500 1933.9248 10390.8357 6881.6427 87.7873 -81692.3910 707.2353 0.0000 0.0000 24387.6922 -37303.2729 309.9220 -61690.9652 -37125.2658 310.1459 -10.6368 2.5054 348324.3971 38.5544 38.1811 WRITING COORDINATES TO DCD FILE AT STEP 46725000 WRITING COORDINATES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46725000 -76.1422 -103.403 -83.2887 -103.403 -296.522 455.979 -83.2887 455.979 -147.873 GPRESSURE: 46725000 35.2305 -158.42 -17.2004 -292.459 -347.135 547.203 2.1142 355.988 -121.243 PRESSAVG: 46725000 -70.1898 -131.445 29.7693 -131.445 36.3365 36.3114 29.7693 36.3114 -5.02229 GPRESSAVG: 46725000 -69.4886 -131.823 27.7256 -133.89 34.8732 35.3859 29.5225 37.1141 -3.77974 TIMING: 46725000 CPU: 77856.1, 0.00978488/step Wall: 77856.1, 0.00978488/step, 8.90152 hours remaining, 3951.871094 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: 46725000 1878.8469 10422.4914 6932.1052 102.9439 -81506.7015 506.3816 0.0000 0.0000 24289.5071 -37374.4254 308.6742 -61663.9325 -37198.2963 310.1661 -173.5127 -144.3824 348178.1756 -12.9585 -12.7984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46725000 WRITING VELOCITIES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46725500 -503.783 430.591 59.2915 430.591 -172.455 -444.342 59.2915 -444.342 -595.774 GPRESSURE: 46725500 -476.664 420.997 9.26926 416.124 -121.567 -295.335 -7.38282 -391.023 -632.399 PRESSAVG: 46725500 3.35716 18.0224 16.6127 18.0224 28.1399 -62.37 16.6127 -62.37 23.2374 GPRESSAVG: 46725500 3.03907 18.7551 17.5088 18.915 30.0063 -63.993 15.663 -62.8443 20.7948 TIMING: 46725500 CPU: 77860.9, 0.00970424/step Wall: 77860.9, 0.00970424/step, 8.82682 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46725500 1858.0142 10492.1883 6958.4994 93.1964 -81567.1406 410.8613 0.0000 0.0000 24199.3085 -37555.0726 307.5280 -61754.3811 -37372.2738 309.0747 -424.0039 -410.2102 349147.3720 18.2448 17.9467 LDB: ============= START OF LOAD BALANCING ============== 77865.1 LDB: ============== END OF LOAD BALANCING =============== 77865.1 LDB: =============== DONE WITH MIGRATION ================ 77865.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77865.5 LDB: Largest compute 2504 load 0.047462 is 14.3% of average load 0.331677 LDB: Average compute 0.012539 is 3.8% of average load 0.331677 LDB: TIME 77865.5 LOAD: AVG 0.331677 MAX 0.354384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77865.5 LOAD: AVG 0.331677 MAX 0.354384 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77865.5 LOAD: AVG 0.331677 MAX 0.35133 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77865.5 LDB: =============== DONE WITH MIGRATION ================ 77865.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46726000 485.571 168.435 -77.7771 168.435 103.147 -496.484 -77.7771 -496.484 677.947 GPRESSURE: 46726000 534.986 34.9387 -163.814 83.5664 76.4017 -442.638 -2.16184 -351.728 619.505 PRESSAVG: 46726000 -41.2009 -24.8012 27.8755 -24.8012 45.9424 -40.4618 27.8755 -40.4618 -7.52349 GPRESSAVG: 46726000 -40.8858 -25.2649 26.8569 -22.2151 43.2014 -40.3861 27.5478 -38.8232 -7.0771 TIMING: 46726000 CPU: 77865.8, 0.00973275/step Wall: 77865.8, 0.00973275/step, 8.85139 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46726000 1875.5365 10360.8933 6931.7661 97.9333 -81901.2728 650.5621 0.0000 0.0000 24212.3521 -37772.2294 307.6937 -61984.5816 -37601.6345 308.5651 422.2213 410.2977 347973.6072 -0.9273 -1.5872 PRESSURE: 46726500 -245.768 -251.57 -102.685 -251.57 -79.6553 -318.395 -102.685 -318.395 -370.209 GPRESSURE: 46726500 -259.147 -293.698 -224.912 -120.857 19.6558 -110.088 -217.784 -119.093 -342.597 PRESSAVG: 46726500 -17.4454 6.97361 -12.3886 6.97361 9.17586 8.48619 -12.3886 8.48619 18.6 GPRESSAVG: 46726500 -19.1455 9.15612 -11.2508 6.43046 8.69141 9.32211 -9.29811 7.94297 19.2608 TIMING: 46726500 CPU: 77870.6, 0.00964395/step Wall: 77870.6, 0.00964395/step, 8.7693 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46726500 1859.7142 10427.8884 6917.1173 100.8961 -81499.4002 437.0338 0.0000 0.0000 24430.5217 -37326.2287 310.4662 -61756.7504 -37152.9038 308.3068 -231.8774 -194.0294 349432.9789 3.4435 2.9356 PRESSURE: 46727000 -54.4604 -94.5287 39.1691 -94.5287 85.5611 -219.05 39.1691 -219.05 -104.066 GPRESSURE: 46727000 29.5806 -157.899 7.25655 -187.433 27.8673 -164.474 -31.0837 -175.657 -30.0611 PRESSAVG: 46727000 -14.4233 -27.512 -30.8184 -27.512 -4.55904 -52.0297 -30.8184 -52.0297 16.0524 GPRESSAVG: 46727000 -14.187 -27.9678 -30.3974 -26.3669 -5.29923 -52.9759 -29.63 -53.1211 16.2748 TIMING: 46727000 CPU: 77875.5, 0.00968832/step Wall: 77875.5, 0.00968832/step, 8.8083 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46727000 1917.6455 10552.6057 6870.5609 100.4213 -81988.2003 817.6319 0.0000 0.0000 24249.9522 -37479.3828 308.1715 -61729.3350 -37299.7512 309.6663 -24.3218 9.1289 349687.5071 -0.9766 -1.0705 LDB: ============= START OF LOAD BALANCING ============== 77880.6 LDB: ============== END OF LOAD BALANCING =============== 77880.6 LDB: =============== DONE WITH MIGRATION ================ 77880.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77881 LDB: Largest compute 2504 load 0.044968 is 13.6% of average load 0.331745 LDB: Average compute 0.012552 is 3.8% of average load 0.331745 LDB: TIME 77881 LOAD: AVG 0.331745 MAX 0.358018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77881 LOAD: AVG 0.331745 MAX 0.358018 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77881 LOAD: AVG 0.331745 MAX 0.351 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77881 LDB: =============== DONE WITH MIGRATION ================ 77881 Info: useSync: 1 useProxySync: 0 PRESSURE: 46727500 -368.399 -44.6434 48.834 -44.6434 -70.2554 -121.981 48.834 -121.981 -71.3468 GPRESSURE: 46727500 -255.236 59.6961 44.4591 -155.519 -144.314 -34.812 -4.86432 -155.732 -73.2882 PRESSAVG: 46727500 40.7195 7.12676 -33.9918 7.12676 -83.2592 -37.3303 -33.9918 -37.3303 1.69086 GPRESSAVG: 46727500 40.9094 6.30397 -36.057 7.80742 -81.7561 -37.2615 -33.9662 -37.2148 1.19987 TIMING: 46727500 CPU: 77880.3, 0.00975831/step Wall: 77880.3, 0.00975831/step, 8.87057 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46727500 1928.4184 10389.9490 6848.5167 87.6097 -81031.0094 228.1151 0.0000 0.0000 24456.1734 -37092.2270 310.7922 -61548.4005 -36919.5615 310.0918 -170.0003 -157.6130 348619.3830 -13.6163 -13.2156 PRESSURE: 46728000 40.8326 -24.2987 305.801 -24.2987 -221.461 -276.93 305.801 -276.93 -150.806 GPRESSURE: 46728000 148.609 97.8261 384.004 -79.3708 -228.183 -156.612 294.362 -362.322 -166.504 PRESSAVG: 46728000 -32.5895 -11.6479 16.5521 -11.6479 -31.7033 -14.3233 16.5521 -14.3233 -6.74369 GPRESSAVG: 46728000 -31.9932 -11.9121 15.5403 -12.328 -32.0456 -13.8402 17.8714 -15.188 -6.19947 TIMING: 46728000 CPU: 77885.2, 0.00967261/step Wall: 77885.2, 0.00967261/step, 8.79133 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46728000 1878.0969 10543.9794 6886.0383 89.4888 -81749.0270 560.6488 0.0000 0.0000 24249.1150 -37541.6598 308.1609 -61790.7748 -37384.7828 309.5902 -110.4784 -82.0260 348334.8608 -23.6788 -23.4127 PRESSURE: 46728500 -94.4294 -267.001 142.1 -267.001 -321.851 -78.3719 142.1 -78.3719 668.328 GPRESSURE: 46728500 14.6221 -291.686 96.5098 -345.796 -321.307 -123.992 145.395 -162.885 559.045 PRESSAVG: 46728500 36.8441 -36.8855 -4.40205 -36.8855 -88.1448 -4.34967 -4.40205 -4.34967 2.85154 GPRESSAVG: 46728500 38.0217 -35.3583 -1.77307 -38.0701 -88.3342 -5.73 -6.84319 -1.26637 4.79927 TIMING: 46728500 CPU: 77890.1, 0.00976043/step Wall: 77890.1, 0.00976043/step, 8.86979 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46728500 1866.4887 10379.2347 6894.3732 82.5640 -81711.1675 502.3448 0.0000 0.0000 24493.1739 -37492.9882 311.2624 -61986.1621 -37315.8732 308.5200 84.0159 84.1199 347641.2279 -16.1497 -15.1711 LDB: ============= START OF LOAD BALANCING ============== 77896.1 LDB: ============== END OF LOAD BALANCING =============== 77896.1 LDB: =============== DONE WITH MIGRATION ================ 77896.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77896.5 LDB: Largest compute 672 load 0.042460 is 12.9% of average load 0.329831 LDB: Average compute 0.012478 is 3.8% of average load 0.329831 LDB: TIME 77896.5 LOAD: AVG 0.329831 MAX 0.353218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77896.5 LOAD: AVG 0.329831 MAX 0.353218 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77896.5 LOAD: AVG 0.329831 MAX 0.34914 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77896.5 LDB: =============== DONE WITH MIGRATION ================ 77896.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46729000 28.5033 111.333 -352.924 111.333 127.356 -72.5962 -352.924 -72.5962 -55.0797 GPRESSURE: 46729000 121.046 35.4082 -415.04 -34.866 73.6181 -13.5512 -340.284 -13.2016 -81.0587 PRESSAVG: 46729000 59.1232 13.5372 22.8974 13.5372 -47.0912 -24.6972 22.8974 -24.6972 -10.3945 GPRESSAVG: 46729000 60.088 12.4297 22.9553 14.0776 -48.8359 -24.229 23.5857 -22.8679 -8.69235 TIMING: 46729000 CPU: 77894.9, 0.00969483/step Wall: 77894.9, 0.00969483/step, 8.80883 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46729000 1868.3108 10442.9519 6953.7648 90.0364 -81467.9936 511.5966 0.0000 0.0000 24314.4074 -37286.9256 308.9907 -61601.3330 -37115.4444 309.0566 33.5931 37.8684 348933.6044 0.5458 0.8533 PRESSURE: 46729500 104.954 -360.063 151.018 -360.063 -302.693 12.1443 151.018 12.1443 171.639 GPRESSURE: 46729500 84.0617 -152.752 305.951 -277.441 -168.632 97.6636 166.415 -43.811 162.511 PRESSAVG: 46729500 35.1671 20.8059 68.3029 20.8059 8.06589 38.2691 68.3029 38.2691 -4.57576 GPRESSAVG: 46729500 34.5111 22.0948 68.6934 21.195 9.85924 38.5977 67.7358 38.9263 -4.78927 TIMING: 46729500 CPU: 77899.8, 0.00978228/step Wall: 77899.8, 0.00978228/step, 8.88693 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46729500 1856.5899 10358.5013 6904.0116 99.3214 -81487.5563 732.4086 0.0000 0.0000 24511.7151 -37025.0084 311.4981 -61536.7235 -36841.6482 309.9506 -8.7004 25.9801 349492.4413 12.8857 13.1937 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 -980.89 -98.8215 138.557 -98.8215 -289.433 317.649 138.557 317.649 -690.497 GPRESSURE: 46730000 -856.096 -102.96 53.2825 -136.324 -211.987 238.024 268.243 327.757 -724.292 PRESSAVG: 46730000 -31.623 41.6681 42.4884 41.6681 -10.8445 29.538 42.4884 29.538 -9.48702 GPRESSAVG: 46730000 -29.7802 43.436 44.3975 40.9314 -12.5431 29.855 40.3503 28.0996 -11.0181 TIMING: 46730000 CPU: 77904.6, 0.0096559/step Wall: 77904.6, 0.0096559/step, 8.77078 hours remaining, 3951.871094 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: 46730000 1940.9995 10505.4682 6916.3254 93.4055 -81269.2627 455.0772 0.0000 0.0000 24594.3692 -36763.6178 312.5484 -61357.9870 -36583.0664 311.4083 -653.6067 -597.4587 353263.3532 -17.3182 -17.7805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46730000 PRESSURE: 46730500 365.146 -53.4482 -288.009 -53.4482 -879.144 -76.8111 -288.009 -76.8111 -683.622 GPRESSURE: 46730500 270.437 108.562 -302.066 27.8594 -813.196 -128.327 -196.356 -146.532 -618.153 PRESSAVG: 46730500 -0.665062 6.48922 0.758671 6.48922 -5.16754 14.5329 0.758671 14.5329 13.3435 GPRESSAVG: 46730500 -0.759264 3.69913 0.194062 7.37271 -5.20735 13.1425 0.0827271 14.4973 11.4251 TIMING: 46730500 CPU: 77909.5, 0.00965348/step Wall: 77909.5, 0.00965348/step, 8.76724 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46730500 1948.7720 10507.4889 6942.1177 95.9644 -81739.7609 671.0782 0.0000 0.0000 24419.3020 -37155.0378 310.3237 -61574.3397 -36981.5456 311.1275 -399.2066 -386.9705 350974.9649 2.5036 1.8195 LDB: ============= START OF LOAD BALANCING ============== 77911.6 LDB: ============== END OF LOAD BALANCING =============== 77911.6 LDB: =============== DONE WITH MIGRATION ================ 77911.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77912 LDB: Largest compute 91 load 0.043275 is 13.1% of average load 0.329634 LDB: Average compute 0.012455 is 3.8% of average load 0.329634 LDB: TIME 77912 LOAD: AVG 0.329634 MAX 0.353644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77912 LOAD: AVG 0.329634 MAX 0.353644 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77912 LOAD: AVG 0.329634 MAX 0.348251 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77912 LDB: =============== DONE WITH MIGRATION ================ 77912 Info: useSync: 1 useProxySync: 0 PRESSURE: 46731000 -360.486 -45.6471 -53.4287 -45.6471 -471.131 4.23915 -53.4287 4.23915 -300.359 GPRESSURE: 46731000 -347.665 92.0724 -35.5369 -7.16584 -381.353 -114.784 -24.6048 -39.5978 -217.513 PRESSAVG: 46731000 -49.6045 47.4851 0.106768 47.4851 21.3209 12.4738 0.106768 12.4738 19.8235 GPRESSAVG: 46731000 -49.3019 47.3195 2.60307 43.7348 20.8317 13.5782 1.43128 12.0393 18.8119 TIMING: 46731000 CPU: 77914.3, 0.00969604/step Wall: 77914.3, 0.00969604/step, 8.80454 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46731000 1908.0633 10484.2501 6918.5548 89.3458 -81140.5181 448.4293 0.0000 0.0000 24574.2162 -36717.6585 312.2923 -61291.8748 -36538.2290 311.3297 -377.3249 -315.5104 351708.8679 -2.8200 -3.2194 PRESSURE: 46731500 440.874 -413.997 -39.077 -413.997 318.177 -422.272 -39.077 -422.272 902.835 GPRESSURE: 46731500 390.608 -197.791 12.8349 -221.76 241.454 -397.483 -41.0535 -246.348 1055.03 PRESSAVG: 46731500 -122.381 32.4197 43.2433 32.4197 47.0103 -46.2631 43.2433 -46.2631 -14.5553 GPRESSAVG: 46731500 -120.959 34.2604 44.4356 33.4365 45.8718 -45.4672 42.5112 -47.0488 -13.8358 TIMING: 46731500 CPU: 77919.1, 0.00965277/step Wall: 77919.1, 0.00965277/step, 8.76391 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46731500 1866.0974 10439.8949 6888.0473 94.9803 -81491.6656 816.1382 0.0000 0.0000 24274.9695 -37111.5380 308.4895 -61386.5074 -36941.0688 310.8649 553.9618 562.3648 350918.6191 -29.9755 -29.6411 PRESSURE: 46732000 -140.797 13.9028 217.1 13.9028 374.529 -81.7591 217.1 -81.7591 364.915 GPRESSURE: 46732000 -84.9914 -31.8367 227.336 -22.0924 345.83 -90.3067 220.499 259.131 391.763 PRESSAVG: 46732000 -45.0485 18.7732 10.1387 18.7732 12.8328 -56.7096 10.1387 -56.7096 -11.3251 GPRESSAVG: 46732000 -46.9357 20.6776 10.0018 16.6496 14.0541 -57.4844 11.7542 -57.4695 -10.607 TIMING: 46732000 CPU: 77924, 0.00970767/step Wall: 77924, 0.00970767/step, 8.81241 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46732000 1900.5388 10299.0077 6882.3236 85.9120 -81574.9951 603.3639 0.0000 0.0000 24358.5028 -37445.3461 309.5510 -61803.8489 -37264.4313 308.6109 199.5488 217.5341 349508.2003 -14.5136 -14.4962 LDB: ============= START OF LOAD BALANCING ============== 77927.1 LDB: ============== END OF LOAD BALANCING =============== 77927.1 LDB: =============== DONE WITH MIGRATION ================ 77927.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77927.5 LDB: Largest compute 91 load 0.044709 is 13.6% of average load 0.329483 LDB: Average compute 0.012471 is 3.8% of average load 0.329483 LDB: TIME 77927.5 LOAD: AVG 0.329483 MAX 0.358049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77927.5 LOAD: AVG 0.329483 MAX 0.358049 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77927.5 LOAD: AVG 0.329483 MAX 0.348581 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77927.5 LDB: =============== DONE WITH MIGRATION ================ 77927.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46732500 112.957 -181.47 263.658 -181.47 144.068 97.1687 263.658 97.1687 -394.223 GPRESSURE: 46732500 124.671 -159.979 330.778 -71.9593 177.857 104.02 217.027 177.484 -413.663 PRESSAVG: 46732500 -52.2262 69.623 -2.17294 69.623 30.9024 19.0873 -2.17294 19.0873 22.2913 GPRESSAVG: 46732500 -53.8 67.0896 -1.83032 68.9174 32.0197 18.6672 -1.45165 20.6292 23.5741 TIMING: 46732500 CPU: 77928.8, 0.00971117/step Wall: 77928.8, 0.00971117/step, 8.81424 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46732500 1846.5261 10212.6542 6930.1195 90.7526 -81471.3642 653.0110 0.0000 0.0000 24090.1238 -37648.1770 306.1404 -61738.3008 -37467.9106 307.8963 -45.7328 -37.0449 350970.6698 0.3225 0.5979 PRESSURE: 46733000 266.845 -201.432 -35.0294 -201.432 103.148 449.31 -35.0294 449.31 -189.865 GPRESSURE: 46733000 276.281 -232.159 -197.52 -93.0432 157.426 455.258 36.3521 408.498 -224.661 PRESSAVG: 46733000 -60.1298 39.846 9.8522 39.846 57.7718 -12.983 9.8522 -12.983 11.6702 GPRESSAVG: 46733000 -59.963 38.8614 10.1377 39.0766 57.7663 -14.1805 11.3754 -12.194 10.8401 TIMING: 46733000 CPU: 77933.7, 0.00973954/step Wall: 77933.7, 0.00973954/step, 8.83863 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46733000 1899.0751 10238.6691 6857.2242 92.1103 -81372.2820 588.8978 0.0000 0.0000 24288.7706 -37407.5349 308.6649 -61696.3055 -37224.2025 307.6185 60.0427 69.6819 348241.1095 3.1040 2.8811 PRESSURE: 46733500 -64.4209 -177.94 -19.4875 -177.94 62.2206 100.444 -19.4875 100.444 -58.9865 GPRESSURE: 46733500 -63.9681 -365.719 -154.479 -110.191 142.435 227.577 -91.5135 24.8299 -68.7233 PRESSAVG: 46733500 -3.86289 15.3829 -3.13221 15.3829 -36.9245 13.2089 -3.13221 13.2089 10.8103 GPRESSAVG: 46733500 -4.78845 14.0077 -1.5694 15.131 -35.4293 13.6165 -2.60788 13.5601 10.9784 TIMING: 46733500 CPU: 77938.6, 0.00972216/step Wall: 77938.6, 0.00972216/step, 8.82151 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46733500 1850.0558 10574.1719 6858.8669 77.7117 -81693.5447 722.4834 0.0000 0.0000 24472.8611 -37137.3938 311.0043 -61610.2550 -36968.2753 309.3148 -20.3956 3.2478 350520.9042 -9.9923 -9.7465 LDB: ============= START OF LOAD BALANCING ============== 77942.7 LDB: ============== END OF LOAD BALANCING =============== 77942.7 LDB: =============== DONE WITH MIGRATION ================ 77942.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77943.1 LDB: Largest compute 2744 load 0.043071 is 13.0% of average load 0.330329 LDB: Average compute 0.012482 is 3.8% of average load 0.330329 LDB: TIME 77943.1 LOAD: AVG 0.330329 MAX 0.355821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77943.1 LOAD: AVG 0.330329 MAX 0.355821 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77943.1 LOAD: AVG 0.330329 MAX 0.3497 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77943.1 LDB: =============== DONE WITH MIGRATION ================ 77943.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46734000 -188.434 -9.56172 -343.236 -9.56172 -64.9588 416.881 -343.236 416.881 -381.652 GPRESSURE: 46734000 -175.178 27.7797 -85.5747 191.619 -114.015 313.928 -419.921 635.624 -274.997 PRESSAVG: 46734000 -51.0228 36.9129 47.1939 36.9129 31.5953 -25.24 47.1939 -25.24 -0.663553 GPRESSAVG: 46734000 -51.4149 38.2305 49.2826 37.304 29.2045 -26.3222 48.2779 -23.8177 2.41855 TIMING: 46734000 CPU: 77943.5, 0.0097721/step Wall: 77943.5, 0.0097721/step, 8.86547 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46734000 1888.3674 10471.9667 6904.5987 93.7864 -81447.0414 547.6131 0.0000 0.0000 24572.6209 -36968.0881 312.2721 -61540.7091 -36785.9469 309.7267 -211.6815 -188.0632 350995.3831 -6.6970 -6.5973 PRESSURE: 46734500 112.646 -228.471 -227.041 -228.471 154.669 -185.682 -227.041 -185.682 -83.2345 GPRESSURE: 46734500 43.9548 -292.602 -256.227 -130.82 264.421 -123.993 59.0447 -215.787 -92.9532 PRESSAVG: 46734500 -3.52965 12.5494 -14.1793 12.5494 41.9071 -25.9173 -14.1793 -25.9173 -1.31673 GPRESSAVG: 46734500 -3.86717 13.7178 -14.5601 12.6298 41.4841 -26.1294 -13.9963 -25.7917 -1.91615 TIMING: 46734500 CPU: 77948.3, 0.00975409/step Wall: 77948.3, 0.00975408/step, 8.84777 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46734500 1874.6673 10428.0335 6923.1205 97.8641 -81770.1750 612.0658 0.0000 0.0000 24473.1639 -37361.2600 311.0082 -61834.4239 -37178.3441 310.4585 61.3601 71.8075 348689.4162 12.3536 11.9003 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 126.028 -88.8018 106.89 -88.8018 101.508 -242.541 106.89 -242.541 -407.096 GPRESSURE: 46735000 236.259 72.1735 131.996 -41.5203 51.0358 -103.97 91.8188 -324.873 -424.399 PRESSAVG: 46735000 3.80667 7.95675 68.0988 7.95675 -10.4367 -48.5537 68.0988 -48.5537 -23.1568 GPRESSAVG: 46735000 5.56857 8.61955 67.1532 8.17982 -11.262 -47.7742 66.8126 -47.7081 -22.836 TIMING: 46735000 CPU: 77953.2, 0.00972131/step Wall: 77953.2, 0.00972131/step, 8.81669 hours remaining, 3951.871094 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: 46735000 1920.4912 10391.0239 6856.8618 102.0328 -81356.4133 492.8367 0.0000 0.0000 24464.8273 -37128.3395 310.9022 -61593.1668 -36941.0432 310.3067 -59.8533 -45.7014 349028.3956 -9.9289 -9.5098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46735000 LDB: ============= START OF LOAD BALANCING ============== 77958.3 LDB: ============== END OF LOAD BALANCING =============== 77958.3 LDB: =============== DONE WITH MIGRATION ================ 77958.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77958.7 LDB: Largest compute 95 load 0.043256 is 13.1% of average load 0.330169 LDB: Average compute 0.012496 is 3.8% of average load 0.330169 LDB: TIME 77958.7 LOAD: AVG 0.330169 MAX 0.366413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77958.7 LOAD: AVG 0.330169 MAX 0.366413 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77958.7 LOAD: AVG 0.330169 MAX 0.349297 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77958.7 LDB: =============== DONE WITH MIGRATION ================ 77958.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46735500 -7.60604 -57.0017 120.6 -57.0017 -283.962 103.9 120.6 103.9 -100.26 GPRESSURE: 46735500 39.32 -54.9451 178.917 129.838 -301.439 268.663 95.1901 256.115 -94.6362 PRESSAVG: 46735500 -31.3891 -16.2641 22.8268 -16.2641 31.1983 -86.2936 22.8268 -86.2936 32.1132 GPRESSAVG: 46735500 -32.0776 -18.8604 22.2784 -15.8219 32.1698 -86.255 23.231 -84.9556 31.9897 TIMING: 46735500 CPU: 77958.1, 0.00981954/step Wall: 77958.1, 0.00981954/step, 8.90441 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46735500 1893.1519 10557.5208 6959.5072 94.8796 -81500.0651 471.2456 0.0000 0.0000 24452.7065 -37071.0535 310.7482 -61523.7600 -36905.9200 311.3890 -130.6093 -118.9183 349856.9003 10.6408 10.6940 PRESSURE: 46736000 -529.685 -292.57 65.7072 -292.57 609.808 -149.173 65.7072 -149.173 -543.289 GPRESSURE: 46736000 -447.872 -257.04 -92.884 -339.426 649.458 -167.207 -15.5807 -155.222 -546.866 PRESSAVG: 46736000 -30.8956 23.1316 11.4978 23.1316 -15.163 52.5087 11.4978 52.5087 -25.3063 GPRESSAVG: 46736000 -31.4567 23.7749 11.1759 21.4507 -14.1868 52.6831 11.1739 50.8029 -24.4841 TIMING: 46736000 CPU: 77963, 0.00970443/step Wall: 77963, 0.00970443/step, 8.79869 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46736000 1913.9959 10556.7255 6909.2876 88.4025 -81391.4235 514.7809 0.0000 0.0000 24374.0077 -37034.2234 309.7481 -61408.2311 -36859.1705 310.2449 -154.3888 -115.0933 350807.0888 -23.7883 -23.3759 PRESSURE: 46736500 523.024 165.714 -249.892 165.714 175.179 54.2182 -249.892 54.2182 -548.009 GPRESSURE: 46736500 451.374 5.04966 -222.931 295.992 193.025 90.3095 -238.717 98.969 -462.526 PRESSAVG: 46736500 -13.4002 64.3327 -8.95839 64.3327 30.816 66.7419 -8.95839 66.7419 -6.84679 GPRESSAVG: 46736500 -13.5316 66.159 -10.4791 64.0253 32.2702 67.6827 -7.49005 68.3234 -7.03821 TIMING: 46736500 CPU: 77967.8, 0.00973277/step Wall: 77967.8, 0.00973277/step, 8.82303 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46736500 1936.5885 10430.3447 6907.7840 85.7218 -81773.0066 668.8689 0.0000 0.0000 24603.3169 -37140.3818 312.6622 -61743.6987 -36960.7271 311.0318 50.0649 60.6243 349502.5046 3.5230 3.9001 LDB: ============= START OF LOAD BALANCING ============== 77973.9 LDB: ============== END OF LOAD BALANCING =============== 77973.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77973.9 LDB: ============= START OF LOAD BALANCING ============== 77974.3 LDB: Largest compute 2503 load 0.043586 is 13.2% of average load 0.330257 LDB: Average compute 0.012464 is 3.8% of average load 0.330257 LDB: TIME 77974.3 LOAD: AVG 0.330257 MAX 0.361679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77974.3 LOAD: AVG 0.330257 MAX 0.361679 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77974.3 LOAD: AVG 0.330257 MAX 0.349807 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77974.3 LDB: =============== DONE WITH MIGRATION ================ 77974.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46737000 239.982 -57.3393 -13.7097 -57.3393 -309.429 -173.091 -13.7097 -173.091 107.437 GPRESSURE: 46737000 220.284 -2.43711 -46.7558 -207.654 -303.084 -212.913 -48.7177 -169.868 126.35 PRESSAVG: 46737000 -29.968 -6.1417 65.7651 -6.1417 -1.56658 6.3127 65.7651 6.3127 -31.448 GPRESSAVG: 46737000 -30.127 -8.46914 66.1546 -6.602 -1.28161 6.71854 66.6643 7.27338 -32.9191 TIMING: 46737000 CPU: 77972.7, 0.00979855/step Wall: 77972.7, 0.00979855/step, 8.8813 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46737000 1935.0303 10480.5906 6903.2121 92.2112 -81273.6654 416.2757 0.0000 0.0000 24027.7134 -37418.6320 305.3473 -61446.3454 -37251.6366 309.0660 12.6633 14.5166 349250.3908 -20.9942 -21.4426 PRESSURE: 46737500 -94.0722 -78.4206 -62.1751 -78.4206 481.209 226.07 -62.1751 226.07 291.345 GPRESSURE: 46737500 -111.364 156.008 -114.733 -33.8823 500.679 136.993 -80.6533 180.587 354.168 PRESSAVG: 46737500 -24.3321 -8.244 67.4344 -8.244 29.0547 28.4928 67.4344 28.4928 -2.18164 GPRESSAVG: 46737500 -24.5727 -9.32585 66.8895 -7.84421 29.5346 30.6348 68.2927 26.8037 -2.77099 TIMING: 46737500 CPU: 77977.6, 0.00977211/step Wall: 77977.6, 0.00977211/step, 8.85597 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46737500 1899.4209 10385.0736 6834.8106 100.5468 -81265.2838 384.0223 0.0000 0.0000 24419.2175 -37242.1922 310.3226 -61661.4096 -37072.9130 309.6685 226.1607 247.8275 348560.1986 0.8470 0.7303 PRESSURE: 46738000 -626.657 26.2907 411.127 26.2907 -451.305 252.761 411.127 252.761 -296.673 GPRESSURE: 46738000 -514.557 -26.9887 333.597 21.9379 -387.014 431.417 324.47 96.1263 -380.998 PRESSAVG: 46738000 -28.6191 26.9947 15.8514 26.9947 37.013 45.1528 15.8514 45.1528 29.7289 GPRESSAVG: 46738000 -27.1288 26.901 15.5647 25.8744 37.1242 45.59 14.3886 46.2827 29.658 TIMING: 46738000 CPU: 77982.5, 0.00980978/step Wall: 77982.5, 0.00980978/step, 8.88875 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46738000 1919.4762 10343.9014 6918.4863 94.3996 -80899.7114 266.3606 0.0000 0.0000 24324.5703 -37032.5170 309.1198 -61357.0874 -36850.5698 310.5291 -458.2117 -427.5229 348567.1558 12.7076 13.2178 PRESSURE: 46738500 -553.469 -395.021 48.7522 -395.021 -182.914 357.525 48.7522 357.525 -286.29 GPRESSURE: 46738500 -486.849 -371.901 65.4307 -269.388 -451.722 274.586 110.403 330.548 -115.641 PRESSAVG: 46738500 -57.8769 -15.3139 -27.8452 -15.3139 61.9441 63.7738 -27.8452 63.7738 37.3604 GPRESSAVG: 46738500 -57.6972 -15.8868 -27.5169 -13.5709 60.5845 64.1672 -25.9573 63.8123 38.0484 TIMING: 46738500 CPU: 77987.4, 0.00983032/step Wall: 77987.4, 0.00983032/step, 8.906 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46738500 1964.3370 10393.1384 6860.8917 87.3034 -81278.0892 510.6842 0.0000 0.0000 24557.6547 -36904.0798 312.0819 -61461.7344 -36730.1442 310.6696 -340.8911 -351.4039 348856.9773 13.8092 13.6452 LDB: ============= START OF LOAD BALANCING ============== 77989.6 LDB: ============== END OF LOAD BALANCING =============== 77989.6 LDB: =============== DONE WITH MIGRATION ================ 77989.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77990 LDB: Largest compute 2503 load 0.043598 is 13.2% of average load 0.329135 LDB: Average compute 0.012500 is 3.8% of average load 0.329135 LDB: TIME 77990 LOAD: AVG 0.329135 MAX 0.356775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 77990 LOAD: AVG 0.329135 MAX 0.356775 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 77990 LOAD: AVG 0.329135 MAX 0.348352 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 77990 LDB: =============== DONE WITH MIGRATION ================ 77990 Info: useSync: 1 useProxySync: 0 PRESSURE: 46739000 -253.299 123.51 -259.442 123.51 -271.856 470.596 -259.442 470.596 121.637 GPRESSURE: 46739000 -171.355 44.2493 -299.074 9.68084 -201.251 385.279 -192.18 323.651 1.15271 PRESSAVG: 46739000 -23.7449 66.8177 6.83003 66.8177 -1.04739 79.2658 6.83003 79.2658 14.597 GPRESSAVG: 46739000 -23.7355 65.6449 6.89785 66.9061 -0.0435292 79.0275 6.14813 82.065 14.3467 TIMING: 46739000 CPU: 77992.3, 0.00976779/step Wall: 77992.3, 0.00976779/step, 8.84799 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46739000 1943.8590 10516.0968 6863.3439 91.1125 -81134.2235 531.8781 0.0000 0.0000 24298.0086 -36889.9246 308.7823 -61187.9332 -36711.5308 311.8149 -134.5060 -123.8177 349484.6522 -3.3984 -3.1441 PRESSURE: 46739500 19.505 -107.165 -204.55 -107.165 -555.07 49.154 -204.55 49.154 -611.743 GPRESSURE: 46739500 -296.001 -320.305 -14.8074 39.4286 -416.696 -21.5188 -123.779 166.488 -431.878 PRESSAVG: 46739500 32.9788 21.6519 71.12 21.6519 30.0028 96.6705 71.12 96.6705 30.7458 GPRESSAVG: 46739500 32.165 21.08 68.7019 22.9834 29.043 96.6259 71.4906 97.8573 29.8776 TIMING: 46739500 CPU: 77997.2, 0.00971505/step Wall: 77997.2, 0.00971505/step, 8.79887 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46739500 1869.8552 10465.8439 6847.5954 92.0557 -81078.6108 420.7431 0.0000 0.0000 24547.3256 -36835.1918 311.9506 -61382.5174 -36657.2463 311.0599 -382.4360 -381.5250 349761.7130 31.2425 30.3619 WRITING COORDINATES TO DCD FILE AT STEP 46740000 WRITING COORDINATES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46740000 453.939 344.719 -67.7225 344.719 358.429 190.933 -67.7225 190.933 -41.5195 GPRESSURE: 46740000 423.393 278.078 -114.937 389.922 242.283 61.2207 74.2283 150.102 139.84 PRESSAVG: 46740000 32.4986 49.0353 16.0637 49.0353 34.7043 69.3036 16.0637 69.3036 -8.00459 GPRESSAVG: 46740000 32.6613 49.8941 17.7095 48.5175 32.395 70.6401 14.6678 67.1567 -7.39369 TIMING: 46740000 CPU: 78002.1, 0.00977663/step Wall: 78002.1, 0.00977663/step, 8.85329 hours remaining, 3951.871094 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: 46740000 1913.4267 10626.0253 6860.9461 92.7841 -81556.6657 592.0256 0.0000 0.0000 24215.5952 -37255.8627 307.7349 -61471.4579 -37087.0986 311.1976 256.9494 268.5055 348512.0036 19.7327 19.2209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46740000 LDB: ============= START OF LOAD BALANCING ============== 78005.3 LDB: ============== END OF LOAD BALANCING =============== 78005.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78005.3 LDB: ============= START OF LOAD BALANCING ============== 78005.6 LDB: Largest compute 2547 load 0.046926 is 14.2% of average load 0.329752 LDB: Average compute 0.012485 is 3.8% of average load 0.329752 LDB: TIME 78005.7 LOAD: AVG 0.329752 MAX 0.36811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78005.7 LOAD: AVG 0.329752 MAX 0.36811 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78005.7 LOAD: AVG 0.329752 MAX 0.348933 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78005.7 LDB: =============== DONE WITH MIGRATION ================ 78005.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46740500 -219.992 137.671 28.7434 137.671 -171.951 -11.9326 28.7434 -11.9326 571.38 GPRESSURE: 46740500 -89.5591 132.808 87.1666 154.598 -154.322 -13.7521 166.641 87.9984 471.819 PRESSAVG: 46740500 -58.3383 56.1048 -46.3775 56.1048 13.8224 55.749 -46.3775 55.749 -8.16532 GPRESSAVG: 46740500 -58.6827 55.7041 -47.9508 58.4845 15.7516 54.3477 -46.45 55.9971 -8.02518 TIMING: 46740500 CPU: 78007, 0.00979348/step Wall: 78007, 0.00979348/step, 8.86718 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46740500 1919.9355 10708.4288 6870.1028 86.1779 -81514.9855 506.8396 0.0000 0.0000 24342.5172 -37080.9836 309.3479 -61423.5008 -36904.8342 310.7322 59.8125 75.9795 349183.1137 -17.5604 -16.9854 PRESSURE: 46741000 85.3011 -162.274 -299.091 -162.274 -109.336 24.0702 -299.091 24.0702 363.976 GPRESSURE: 46741000 143.913 -112.371 -338.805 -99.2637 -144.96 -49.4472 -68.8339 69.073 421.212 PRESSAVG: 46741000 -63.3151 -11.1517 8.88599 -11.1517 15.3951 37.7504 8.88599 37.7504 22.7644 GPRESSAVG: 46741000 -63.7433 -11.5364 7.54873 -9.62126 17.6569 41.374 9.85906 35.7553 22.8061 TIMING: 46741000 CPU: 78011.8, 0.0097147/step Wall: 78011.8, 0.0097147/step, 8.7945 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46741000 1841.9395 10631.8767 6870.0914 86.2444 -81466.4247 436.6439 0.0000 0.0000 24641.9547 -36957.6742 313.1532 -61599.6289 -36762.3768 311.5708 113.3137 140.0550 348496.3718 -8.3852 -7.7601 PRESSURE: 46741500 -141.958 112.275 -326.396 112.275 -881.378 71.5203 -326.396 71.5203 -475.566 GPRESSURE: 46741500 -210.823 146.811 -325.142 168.577 -760.779 91.1074 -344.931 -18.801 -466.245 PRESSAVG: 46741500 38.7948 7.91805 -25.8046 7.91805 22.3059 17.8781 -25.8046 17.8781 6.0906 GPRESSAVG: 46741500 38.9458 7.69466 -25.8973 8.00825 23.5585 17.1418 -25.8563 16.8266 3.00568 TIMING: 46741500 CPU: 78016.7, 0.00972813/step Wall: 78016.7, 0.00972813/step, 8.80531 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46741500 1875.2207 10546.5197 6908.9706 81.0939 -81047.6573 334.9109 0.0000 0.0000 24478.2432 -36822.6983 311.0727 -61300.9414 -36644.6193 311.3724 -499.6338 -479.2826 350247.3944 22.3971 21.8367 LDB: ============= START OF LOAD BALANCING ============== 78020.8 LDB: ============== END OF LOAD BALANCING =============== 78020.8 LDB: =============== DONE WITH MIGRATION ================ 78020.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78021.2 LDB: Largest compute 2547 load 0.044680 is 13.5% of average load 0.330363 LDB: Average compute 0.012447 is 3.8% of average load 0.330363 LDB: TIME 78021.2 LOAD: AVG 0.330363 MAX 0.364619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78021.2 LOAD: AVG 0.330363 MAX 0.364619 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78021.2 LOAD: AVG 0.330363 MAX 0.348879 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78021.2 LDB: =============== DONE WITH MIGRATION ================ 78021.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46742000 -188.627 127.563 -114.429 127.563 249.344 -0.0758363 -114.429 -0.0758361 570.733 GPRESSURE: 46742000 -99.2263 54.6502 -224.691 157.984 396.783 -7.89167 -67.5366 68.3888 365.919 PRESSAVG: 46742000 -65.4214 -22.9012 -4.0572 -22.9012 -28.6465 -25.3062 -4.0572 -25.3062 0.781916 GPRESSAVG: 46742000 -66.6922 -21.8838 -2.98348 -23.9473 -28.2809 -26.3987 -2.96707 -26.7733 2.08323 TIMING: 46742000 CPU: 78021.5, 0.00970521/step Wall: 78021.5, 0.00970521/step, 8.78322 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46742000 1906.4437 10498.4308 6896.7446 80.9369 -81635.8055 631.8188 0.0000 0.0000 24597.1227 -37024.3079 312.5834 -61621.4306 -36850.5042 311.7073 210.4834 221.1586 349553.7503 -31.0953 -30.9633 PRESSURE: 46742500 -152.271 201.454 277.124 201.454 -258.52 8.95051 277.124 8.95051 -160.16 GPRESSURE: 46742500 -179.442 185.489 346.464 205.424 -208.71 92.5854 174.08 -69.4292 -119.845 PRESSAVG: 46742500 64.3535 -16.8859 66.6344 -16.8859 -15.541 41.9158 66.6344 41.9158 16.0964 GPRESSAVG: 46742500 63.4616 -18.1007 65.9256 -17.2162 -13.9911 43.0997 65.1135 43.7426 15.7986 TIMING: 46742500 CPU: 78026.4, 0.00968664/step Wall: 78026.4, 0.00968664/step, 8.76506 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46742500 1960.0295 10503.4087 6902.6061 76.8030 -81334.7131 259.9792 0.0000 0.0000 24316.7113 -37315.1754 309.0199 -61631.8867 -37128.9448 311.0658 -190.3172 -169.3321 348897.7916 21.6363 21.7564 PRESSURE: 46743000 210.647 -44.2298 -53.1883 -44.2298 126.962 235.146 -53.1883 235.146 107.362 GPRESSURE: 46743000 131.539 -13.4648 -62.8387 -80.423 220.649 302.848 -120.673 176.22 97.2598 PRESSAVG: 46743000 -42.328 38.938 0.843099 38.938 12.4326 40.6192 0.843099 40.6192 25.7423 GPRESSAVG: 46743000 -42.3766 41.709 0.365323 38.6028 12.3811 40.2263 1.30778 41.5686 26.1034 TIMING: 46743000 CPU: 78031.2, 0.0097441/step Wall: 78031.2, 0.0097441/step, 8.81571 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46743000 1921.3410 10385.3697 6850.7283 91.3312 -81679.5178 610.3537 0.0000 0.0000 24360.5426 -37459.8514 309.5769 -61820.3940 -37286.5501 309.3774 148.3236 149.8162 349812.6803 -1.3844 -1.2973 LDB: ============= START OF LOAD BALANCING ============== 78036.3 LDB: ============== END OF LOAD BALANCING =============== 78036.3 LDB: =============== DONE WITH MIGRATION ================ 78036.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78036.7 LDB: Largest compute 2527 load 0.042665 is 12.8% of average load 0.333780 LDB: Average compute 0.012521 is 3.8% of average load 0.333780 LDB: TIME 78036.7 LOAD: AVG 0.33378 MAX 0.370063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78036.7 LOAD: AVG 0.33378 MAX 0.370063 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78036.8 LOAD: AVG 0.33378 MAX 0.353352 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78036.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78036.8 PRESSURE: 46743500 193.776 -296.27 -407.682 -296.27 102.083 41.0208 -407.682 41.0208 564.761 GPRESSURE: 46743500 237.028 -430.462 -361.463 -117.706 256.545 49.0789 -362.671 20.3368 415.345 PRESSAVG: 46743500 -69.0727 11.0709 -15.3095 11.0709 -16.7417 40.5912 -15.3095 40.5912 -1.48824 GPRESSAVG: 46743500 -67.0996 9.98492 -14.5841 10.5758 -16.1941 39.3133 -18.6528 38.5809 -1.43788 TIMING: 46743500 CPU: 78036.1, 0.00973432/step Wall: 78036.1, 0.00973432/step, 8.8055 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46743500 1916.5378 10331.0330 6904.2265 83.1772 -81749.0255 708.6627 0.0000 0.0000 24654.9977 -37150.3908 313.3189 -61805.3884 -36972.9272 310.2680 286.8734 302.9725 347084.9979 -29.1009 -28.2439 PRESSURE: 46744000 -234.709 -69.0201 -281.966 -69.0201 555.877 -505.012 -281.966 -505.012 291.372 GPRESSURE: 46744000 -160.353 -91.8211 -327.703 -190.074 529.34 -552.819 -354.471 -307.663 323.798 PRESSAVG: 46744000 -22.0091 -35.2636 -11.4499 -35.2636 55.9287 -21.6376 -11.4499 -21.6376 16.5967 GPRESSAVG: 46744000 -21.6158 -35.0522 -13.3357 -36.3754 55.6565 -18.7435 -11.4891 -22.3022 17.5002 TIMING: 46744000 CPU: 78041, 0.00968283/step Wall: 78041, 0.00968283/step, 8.75758 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46744000 1939.9167 10496.6653 6930.6712 87.3024 -81707.0871 580.2222 0.0000 0.0000 24352.4764 -37319.8330 309.4744 -61672.3093 -37139.1457 310.1776 204.1801 230.9282 347476.7860 16.8388 17.1803 PRESSURE: 46744500 -316.419 369.777 -87.7492 369.777 9.96587 -147.881 -87.7492 -147.881 92.3137 GPRESSURE: 46744500 -137.098 311.805 -195.94 419.347 3.00913 -86.9316 -23.8122 -134.25 -5.11396 PRESSAVG: 46744500 -68.8877 48.6962 -27.2449 48.6962 56.6018 34.7698 -27.2449 34.7698 -1.5937 GPRESSAVG: 46744500 -69.8479 48.1926 -26.2698 51.385 58.1735 33.3055 -27.0348 34.7363 -2.45276 TIMING: 46744500 CPU: 78045.8, 0.00970485/step Wall: 78045.8, 0.00970485/step, 8.77615 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46744500 1912.5120 10501.4347 6911.9065 97.0265 -81405.6389 331.8291 0.0000 0.0000 24359.0526 -37291.8773 309.5580 -61650.9299 -37118.8886 310.0100 -71.3799 -46.4008 348747.7346 -4.6265 -4.7091 LDB: ============= START OF LOAD BALANCING ============== 78051.9 LDB: ============== END OF LOAD BALANCING =============== 78051.9 LDB: =============== DONE WITH MIGRATION ================ 78051.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78052.3 LDB: Largest compute 2614 load 0.042605 is 12.8% of average load 0.332872 LDB: Average compute 0.012535 is 3.8% of average load 0.332872 LDB: TIME 78052.3 LOAD: AVG 0.332872 MAX 0.36559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78052.3 LOAD: AVG 0.332872 MAX 0.36559 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78052.3 LOAD: AVG 0.332872 MAX 0.35234 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78052.3 LDB: =============== DONE WITH MIGRATION ================ 78052.3 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 -144.327 -77.7171 125.37 -77.7171 -163.819 83.5585 125.37 83.5585 -10.5736 GPRESSURE: 46745000 -6.04229 28.0751 -3.7174 49.8224 -211.772 103.499 -208.521 -102.749 -109.24 PRESSAVG: 46745000 -32.224 28.536 -9.68441 28.536 54.3556 2.65125 -9.68441 2.65125 -18.0283 GPRESSAVG: 46745000 -31.9965 28.7811 -11.1896 28.1455 55.4852 3.09083 -10.3512 2.07507 -18.4352 TIMING: 46745000 CPU: 78050.7, 0.00978003/step Wall: 78050.7, 0.00978002/step, 8.84277 hours remaining, 3951.871094 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: 46745000 1909.7887 10377.5830 6916.5841 95.0473 -81517.5596 533.1446 0.0000 0.0000 24471.6743 -37213.7375 310.9892 -61685.4119 -37041.5387 309.9466 -106.2399 -109.0182 348666.9570 1.3678 1.6845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46745000 PRESSURE: 46745500 333.881 281.49 17.9107 281.49 -25.6824 -245.614 17.9107 -245.614 333.334 GPRESSURE: 46745500 445.829 345.032 27.9282 169.411 -5.90153 -455.339 33.7008 -257.866 312.71 PRESSAVG: 46745500 -34.0722 54.8335 -5.30702 54.8335 44.1857 15.832 -5.30702 15.832 -4.82003 GPRESSAVG: 46745500 -33.6261 54.2806 -6.35393 54.0396 43.1807 14.6377 -5.11902 17.0189 -4.19611 TIMING: 46745500 CPU: 78055.6, 0.00970482/step Wall: 78055.6, 0.00970483/step, 8.77343 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46745500 1910.7948 10485.3258 6872.7500 89.3537 -81316.9397 409.2206 0.0000 0.0000 24463.6567 -37085.8381 310.8873 -61549.4948 -36905.7833 310.4546 213.8443 250.8792 349439.1612 1.7645 1.7862 PRESSURE: 46746000 215.307 129.078 300.545 129.078 -30.7817 331.042 300.545 331.042 330.193 GPRESSURE: 46746000 354.469 125.731 335.81 49.0894 -97.4518 136.352 275.352 373.317 314.387 PRESSAVG: 46746000 -44.2776 -7.1936 -41.193 -7.1936 17.4965 -1.26043 -41.193 -1.26043 3.88979 GPRESSAVG: 46746000 -44.4715 -6.63118 -40.6021 -6.52232 18.6594 -1.33803 -40.8712 -0.586945 4.39788 TIMING: 46746000 CPU: 78060.5, 0.00981789/step Wall: 78060.5, 0.00981789/step, 8.87428 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46746000 1912.3928 10311.5639 6939.8771 95.3359 -81211.6977 630.4810 0.0000 0.0000 24362.2384 -36959.8086 309.5985 -61322.0470 -36795.0533 310.5379 171.5728 190.4679 350824.5475 -7.6304 -7.1381 PRESSURE: 46746500 -423.132 -172.375 59.7288 -172.375 -175.711 350.061 59.7288 350.061 -278.355 GPRESSURE: 46746500 -318.112 -119.329 94.9148 -132.733 -28.1302 354.922 145.04 318.777 -546.975 PRESSAVG: 46746500 -12.7315 -26.6896 8.54918 -26.6896 -11.1777 -65.1531 8.54918 -65.1531 20.7618 GPRESSAVG: 46746500 -13.6052 -25.6723 9.4355 -27.8437 -9.35939 -64.3382 7.56473 -67.0501 20.8892 TIMING: 46746500 CPU: 78065.3, 0.00971734/step Wall: 78065.3, 0.00971734/step, 8.78205 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46746500 1923.3609 10660.0946 6924.7963 92.1169 -81105.7160 370.2280 0.0000 0.0000 24446.8794 -36688.2399 310.6741 -61135.1192 -36519.1134 311.2944 -292.3993 -297.7388 350409.8885 -1.0491 -0.6918 LDB: ============= START OF LOAD BALANCING ============== 78067.5 LDB: ============== END OF LOAD BALANCING =============== 78067.5 LDB: =============== DONE WITH MIGRATION ================ 78067.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78067.9 LDB: Largest compute 91 load 0.045397 is 13.7% of average load 0.331006 LDB: Average compute 0.012474 is 3.8% of average load 0.331006 LDB: TIME 78067.9 LOAD: AVG 0.331006 MAX 0.352896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78067.9 LOAD: AVG 0.331006 MAX 0.352896 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78067.9 LOAD: AVG 0.331006 MAX 0.349845 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78067.9 LDB: =============== DONE WITH MIGRATION ================ 78067.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46747000 140.004 202.049 184.031 202.049 -252.402 -71.513 184.031 -71.513 -299.475 GPRESSURE: 46747000 92.2164 -98.1846 173.647 198.756 -165.235 17.814 300.428 -183.696 -270.477 PRESSAVG: 46747000 -26.1738 -7.46334 14.7872 -7.46334 -43.5888 -42.7802 14.7872 -42.7802 -8.3696 GPRESSAVG: 46747000 -27.0371 -7.36918 15.5843 -5.71128 -43.4904 -42.0707 13.812 -42.4271 -6.75623 TIMING: 46747000 CPU: 78070.2, 0.00971242/step Wall: 78070.2, 0.00971242/step, 8.77625 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46747000 1928.5786 10441.4248 6924.5295 86.3364 -80968.0856 495.4811 0.0000 0.0000 24501.8523 -36589.8829 311.3727 -61091.7352 -36417.8031 312.6593 -137.2910 -114.4984 351656.2953 -26.0441 -25.7612 PRESSURE: 46747500 381.45 117.026 -13.3714 117.026 -112.952 427.324 -13.3714 427.324 60.5712 GPRESSURE: 46747500 344.637 69.2388 67.9899 72.6713 76.3753 361.767 -119.824 303.17 -122.944 PRESSAVG: 46747500 -5.19084 -45.1722 5.9408 -45.1722 -0.684595 -63.0704 5.9408 -63.0704 -17.369 GPRESSAVG: 46747500 -6.30552 -45.5688 4.84613 -45.8622 -1.31926 -63.6887 6.86041 -64.5455 -18.3082 TIMING: 46747500 CPU: 78075, 0.00964004/step Wall: 78075, 0.00964004/step, 8.70951 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46747500 1881.0613 10528.8827 6906.2234 95.4124 -80873.5249 323.3604 0.0000 0.0000 24694.8852 -36443.6995 313.8258 -61138.5847 -36261.3736 312.7943 109.6900 99.3561 351130.3374 -7.7481 -8.6443 PRESSURE: 46748000 91.9969 299.064 -376.193 299.064 -19.2247 -75.4946 -376.193 -75.4946 56.0707 GPRESSURE: 46748000 187.934 182.868 -362.647 265.729 -57.0775 -160.169 -187.888 -22.1706 42.7937 PRESSAVG: 46748000 -5.8066 29.0734 -27.8643 29.0734 -37.9768 -23.0988 -27.8643 -23.0988 6.71253 GPRESSAVG: 46748000 -6.67647 30.6787 -28.8058 29.7344 -37.118 -22.7982 -27.5427 -22.4604 6.75374 TIMING: 46748000 CPU: 78079.8, 0.00969417/step Wall: 78079.8, 0.00969417/step, 8.75707 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46748000 1898.1739 10485.6220 6964.5255 91.0456 -81017.9749 425.3345 0.0000 0.0000 24503.1875 -36650.0860 311.3897 -61153.2735 -36474.3168 313.1571 42.9476 57.8832 351441.8199 -12.3569 -12.3469 LDB: ============= START OF LOAD BALANCING ============== 78083 LDB: ============== END OF LOAD BALANCING =============== 78083 LDB: =============== DONE WITH MIGRATION ================ 78083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78083.4 LDB: Largest compute 2656 load 0.041325 is 12.5% of average load 0.330518 LDB: Average compute 0.012528 is 3.8% of average load 0.330518 LDB: TIME 78083.4 LOAD: AVG 0.330518 MAX 0.354157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78083.4 LOAD: AVG 0.330518 MAX 0.354157 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78083.4 LOAD: AVG 0.330518 MAX 0.350098 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78083.4 LDB: =============== DONE WITH MIGRATION ================ 78083.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46748500 265.625 -181.786 -69.176 -181.786 130.504 79.3181 -69.176 79.3181 -739.835 GPRESSURE: 46748500 506.585 -118.013 49.8119 -331.26 33.2356 -112.339 -48.1342 -71.5012 -779.443 PRESSAVG: 46748500 26.1856 11.6281 58.3353 11.6281 -8.00956 -1.92782 58.3353 -1.92782 9.60814 GPRESSAVG: 46748500 27.3533 12.5382 57.7765 10.8038 -7.19313 -1.71967 59.8378 -1.0037 9.70819 TIMING: 46748500 CPU: 78084.7, 0.00977086/step Wall: 78084.7, 0.00977086/step, 8.82498 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46748500 1922.8613 10413.1926 6905.9217 91.0680 -81349.4962 393.5190 0.0000 0.0000 24341.3164 -37281.6172 309.3326 -61622.9336 -37099.1870 311.7651 -114.5690 -79.8741 349931.2665 9.2614 9.9561 PRESSURE: 46749000 -759.329 115.363 -221.449 115.363 -75.2449 192.549 -221.449 192.549 -562.576 GPRESSURE: 46749000 -751.364 49.9761 -94.8088 221.42 -154.238 121.888 -59.2587 131.164 -485 PRESSAVG: 46749000 -21.8982 -37.2247 -32.1525 -37.2247 -9.7492 -21.3338 -32.1525 -21.3338 12.1144 GPRESSAVG: 46749000 -20.5697 -35.6648 -32.2055 -37.8978 -9.69834 -19.407 -32.9555 -20.5837 13.3026 TIMING: 46749000 CPU: 78089.6, 0.0096998/step Wall: 78089.6, 0.0096998/step, 8.75946 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46749000 1921.1612 10586.1443 6886.5795 90.1997 -81550.5960 411.8325 0.0000 0.0000 24299.1501 -37355.5286 308.7968 -61654.6787 -37179.0163 310.1594 -465.7166 -463.5340 350083.4565 -6.5110 -5.6552 PRESSURE: 46749500 69.2473 268.525 -103.779 268.525 703.611 136.205 -103.779 136.205 -172.427 GPRESSURE: 46749500 41.9378 360.958 -108.777 425.014 828.865 121.686 -142.972 -55.6969 -200.504 PRESSAVG: 46749500 -39.7428 -12.3818 23.9586 -12.3818 24.7748 -15.8618 23.9586 -15.8618 -21.3488 GPRESSAVG: 46749500 -40.3396 -13.1179 22.0615 -13.4888 26.8298 -16.9555 21.93 -17.1064 -21.8318 TIMING: 46749500 CPU: 78094.4, 0.00970417/step Wall: 78094.4, 0.00970417/step, 8.76206 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46749500 1908.8374 10418.4691 6900.1867 95.3070 -81591.3303 553.3131 0.0000 0.0000 24439.1428 -37276.0743 310.5758 -61715.2170 -37096.2658 310.1212 200.1436 223.4328 348487.5360 -12.1056 -11.7805 LDB: ============= START OF LOAD BALANCING ============== 78098.6 LDB: ============== END OF LOAD BALANCING =============== 78098.6 LDB: =============== DONE WITH MIGRATION ================ 78098.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78098.9 LDB: Largest compute 2547 load 0.043512 is 13.1% of average load 0.331068 LDB: Average compute 0.012504 is 3.8% of average load 0.331068 LDB: TIME 78098.9 LOAD: AVG 0.331068 MAX 0.352869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78098.9 LOAD: AVG 0.331068 MAX 0.352869 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78098.9 LOAD: AVG 0.331068 MAX 0.349915 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78099 LDB: =============== DONE WITH MIGRATION ================ 78099 Info: useSync: 1 useProxySync: 0 PRESSURE: 46750000 -243.376 368.268 -274.104 368.268 222.831 -234.133 -274.104 -234.133 31.4107 GPRESSURE: 46750000 -168.68 293.436 -498.394 298.887 159.553 -137.492 -43.6475 -218.867 95.9669 PRESSAVG: 46750000 29.2149 -37.6185 -30.6764 -37.6185 -72.7009 4.33972 -30.6764 4.33972 -26.6898 GPRESSAVG: 46750000 28.6821 -40.5068 -29.0289 -39.0225 -73.3184 4.29892 -32.7664 3.20193 -27.1231 TIMING: 46750000 CPU: 78099.3, 0.00971774/step Wall: 78099.3, 0.00971774/step, 8.77296 hours remaining, 3951.871094 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: 46750000 1908.5234 10453.1985 6860.4424 86.6930 -81300.0668 288.7440 0.0000 0.0000 24491.6488 -37210.8167 311.2431 -61702.4655 -37026.1828 309.6430 3.6221 28.9468 348854.9793 -23.3919 -23.9198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46750000 WRITING COORDINATES TO DCD FILE AT STEP 46750000 WRITING COORDINATES TO RESTART FILE AT STEP 46750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46750500 -361.573 57.9361 153.814 57.9361 27.1121 363.623 153.814 363.623 188.087 GPRESSURE: 46750500 -325 17.5398 55.7753 24.4264 -90.4193 386.787 78.1139 422.495 357.492 PRESSAVG: 46750500 -62.5781 20.2724 -18.7929 20.2724 21.5459 -8.05735 -18.7929 -8.05735 -23.3499 GPRESSAVG: 46750500 -62.7665 21.613 -21.3304 19.8861 20.3327 -6.03823 -16.2818 -8.77281 -23.4498 TIMING: 46750500 CPU: 78104.2, 0.00983165/step Wall: 78104.2, 0.00983165/step, 8.87443 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46750500 1922.5851 10400.4875 6895.5595 97.8936 -81591.0097 612.7363 0.0000 0.0000 24379.8928 -37281.8549 309.8229 -61661.7477 -37105.6567 309.4429 -48.7913 -19.3091 349585.4536 -21.4607 -21.9612 PRESSURE: 46751000 231.923 -109.689 -133.386 -109.689 516.423 -60.1029 -133.386 -60.1029 382.567 GPRESSURE: 46751000 241.618 -20.7398 -114.96 -77.0601 496.186 -102.796 54.2285 5.85911 461.255 PRESSAVG: 46751000 -27.5996 -22.6492 12.8219 -22.6492 14.9773 -23.6574 12.8219 -23.6574 -26.9622 GPRESSAVG: 46751000 -29.2739 -22.6019 13.4794 -19.8709 14.9155 -25.2772 12.7892 -23.8863 -27.0771 TIMING: 46751000 CPU: 78109.1, 0.0098229/step Wall: 78109.1, 0.0098229/step, 8.86517 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46751000 1857.6780 10358.9840 6908.8624 84.0193 -81934.2254 811.1654 0.0000 0.0000 24625.4851 -37288.0312 312.9439 -61913.5163 -37107.3171 310.4178 376.9710 399.6863 349187.1097 -13.1948 -13.8118 LDB: ============= START OF LOAD BALANCING ============== 78114.2 LDB: ============== END OF LOAD BALANCING =============== 78114.2 LDB: =============== DONE WITH MIGRATION ================ 78114.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78114.6 LDB: Largest compute 2514 load 0.044600 is 13.6% of average load 0.329120 LDB: Average compute 0.012452 is 3.8% of average load 0.329120 LDB: TIME 78114.6 LOAD: AVG 0.32912 MAX 0.354108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78114.6 LOAD: AVG 0.32912 MAX 0.354108 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78114.6 LOAD: AVG 0.32912 MAX 0.348505 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78114.6 LDB: =============== DONE WITH MIGRATION ================ 78114.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46751500 -431.337 -214.614 -66.8093 -214.614 82.1751 148.849 -66.8093 148.849 -92.0264 GPRESSURE: 46751500 -323.396 -43.1402 -80.9467 -105.507 83.9201 131.234 231.143 81.3158 -144.88 PRESSAVG: 46751500 -41.0177 -46.982 -31.4356 -46.982 48.1711 45.7026 -31.4356 45.7026 -35.4896 GPRESSAVG: 46751500 -39.7834 -47.875 -30.8055 -46.5899 46.7655 45.173 -31.2146 46.5845 -34.4471 TIMING: 46751500 CPU: 78114, 0.00974905/step Wall: 78114, 0.00974905/step, 8.79716 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46751500 1925.5915 10484.4599 6848.5198 92.0674 -81550.4757 581.6499 0.0000 0.0000 24333.9093 -37284.2779 309.2385 -61618.1872 -37114.3332 309.4719 -147.0629 -128.1186 349901.4644 -9.4454 -9.1550 PRESSURE: 46752000 -163.634 -12.5088 75.4619 -12.5088 -212.84 329.795 75.4619 329.795 -333.456 GPRESSURE: 46752000 -134.197 186.628 254.445 13.4577 -108.778 285.557 -17.3496 357.955 -364.305 PRESSAVG: 46752000 2.48151 -52.3392 24.0212 -52.3392 -15.3125 27.19 24.0212 27.19 11.9141 GPRESSAVG: 46752000 2.17966 -52.8287 23.1717 -53.0142 -15.4121 26.2722 23.9695 27.3498 12.4863 TIMING: 46752000 CPU: 78118.9, 0.00972831/step Wall: 78118.9, 0.00972831/step, 8.7771 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46752000 1884.0631 10558.9012 6926.2572 94.5227 -81480.0914 585.5507 0.0000 0.0000 24285.7274 -37145.0690 308.6262 -61430.7964 -36977.1492 309.5076 -236.6432 -202.4268 350443.6317 -0.3056 -0.2487 PRESSURE: 46752500 -425.074 34.4454 243.75 34.4454 78.9731 -22.0912 243.75 -22.0912 -281.953 GPRESSURE: 46752500 -316.671 -70.6456 112.849 143.977 -26.4106 -59.1098 373.745 53.2761 -158.433 PRESSAVG: 46752500 4.27462 -23.8649 -8.40082 -23.8649 5.87829 0.568617 -8.40082 0.568617 -3.71781 GPRESSAVG: 46752500 2.17836 -24.699 -9.42475 -22.5461 5.75188 0.559421 -7.67843 0.552526 -2.32626 TIMING: 46752500 CPU: 78123.7, 0.00972928/step Wall: 78123.7, 0.00972928/step, 8.77662 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46752500 2004.3446 10374.2669 6931.3082 91.9420 -81384.9887 599.4468 0.0000 0.0000 24218.4010 -37165.2791 307.7706 -61383.6802 -36992.4028 310.1616 -209.3512 -167.1715 349990.2318 2.1450 1.8680 LDB: ============= START OF LOAD BALANCING ============== 78129.8 LDB: ============== END OF LOAD BALANCING =============== 78129.8 LDB: =============== DONE WITH MIGRATION ================ 78129.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78130.2 LDB: Largest compute 95 load 0.044846 is 13.5% of average load 0.330979 LDB: Average compute 0.012457 is 3.8% of average load 0.330979 LDB: TIME 78130.2 LOAD: AVG 0.330979 MAX 0.352422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78130.2 LOAD: AVG 0.330979 MAX 0.352422 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78130.2 LOAD: AVG 0.330979 MAX 0.349648 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78130.2 LDB: =============== DONE WITH MIGRATION ================ 78130.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46753000 448.647 -1.00434 61.8026 -1.00434 406.096 -11.4218 61.8026 -11.4218 187.287 GPRESSURE: 46753000 413.698 43.0728 118.336 8.6098 447.924 -77.3061 112.291 -75.0895 221.61 PRESSAVG: 46753000 -3.43811 8.4265 -21.7365 8.4265 27.7701 -48.6346 -21.7365 -48.6346 -13.7629 GPRESSAVG: 46753000 -2.11928 7.87883 -22.7395 8.54715 28.1456 -49.2312 -21.367 -48.763 -16.3126 TIMING: 46753000 CPU: 78128.6, 0.00973861/step Wall: 78128.6, 0.00973861/step, 8.78369 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46753000 1836.5570 10468.7365 6943.1985 94.5718 -81792.7827 836.2565 0.0000 0.0000 24421.0109 -37192.4514 310.3454 -61613.4623 -37013.7017 310.5519 347.3435 361.0775 350217.3268 3.5230 3.2379 PRESSURE: 46753500 298.342 -190.691 -36.5161 -190.691 355.348 73.1732 -36.5161 73.1732 616.484 GPRESSURE: 46753500 323.837 -68.153 -31.2964 -56.0137 319.894 96.9481 -128.647 158.593 687.903 PRESSAVG: 46753500 95.3775 -13.1511 18.5274 -13.1511 -84.6558 -19.9485 18.5274 -19.9485 -9.78846 GPRESSAVG: 46753500 95.9624 -13.8771 18.5381 -12.5874 -85.3247 -17.1675 17.5025 -18.7596 -9.49366 TIMING: 46753500 CPU: 78133.4, 0.00969654/step Wall: 78133.4, 0.00969654/step, 8.74439 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46753500 1924.8847 10283.1734 6906.2371 76.6420 -81227.6183 491.7713 0.0000 0.0000 24413.5523 -37131.3574 310.2506 -61544.9097 -36956.5198 309.9604 423.3912 443.8778 349909.0538 0.3111 0.3813 PRESSURE: 46754000 59.7869 298.899 106.573 298.899 -432.027 -273.202 106.573 -273.202 -174.078 GPRESSURE: 46754000 94.6574 397.352 -13.4104 175.28 -346.154 -66.4403 -6.96176 -397.309 -221.809 PRESSAVG: 46754000 13.4031 -25.4871 -28.7883 -25.4871 20.6634 18.5403 -28.7883 18.5403 -6.10472 GPRESSAVG: 46754000 14.6463 -28.1189 -28.4242 -24.5325 20.4165 19.3929 -33.2417 16.9034 -6.65059 TIMING: 46754000 CPU: 78138.3, 0.0096868/step Wall: 78138.3, 0.0096868/step, 8.73426 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46754000 1918.3184 10329.9348 6917.2077 76.2517 -81172.1121 312.6212 0.0000 0.0000 24506.9717 -37110.8064 311.4378 -61617.7781 -36933.2242 309.8008 -182.1062 -157.7685 350580.6526 9.3206 9.4708 PRESSURE: 46754500 648.324 30.7413 101.62 30.7413 708.146 165.34 101.62 165.34 697.699 GPRESSURE: 46754500 551.387 -38.9521 -7.22232 -145.596 723.151 257.904 172.437 185.776 810.87 PRESSAVG: 46754500 -24.5584 -41.9258 -1.19858 -41.9258 20.7274 36.344 -1.19858 36.344 -8.19378 GPRESSAVG: 46754500 -25.2578 -42.3965 -1.57975 -42.2785 19.9629 34.5502 0.37672 35.4788 -7.69572 TIMING: 46754500 CPU: 78143.1, 0.00964798/step Wall: 78143.1, 0.00964798/step, 8.69792 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46754500 1895.8338 10505.9056 6932.1922 79.2698 -81614.1342 605.2108 0.0000 0.0000 24557.3742 -37038.3478 312.0783 -61595.7220 -36864.4206 310.1814 684.7228 695.1362 349310.4694 -4.0083 -4.3302 LDB: ============= START OF LOAD BALANCING ============== 78145.3 LDB: ============== END OF LOAD BALANCING =============== 78145.3 LDB: =============== DONE WITH MIGRATION ================ 78145.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78145.7 LDB: Largest compute 2504 load 0.045000 is 13.6% of average load 0.331962 LDB: Average compute 0.012529 is 3.8% of average load 0.331962 LDB: TIME 78145.7 LOAD: AVG 0.331962 MAX 0.357043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78145.7 LOAD: AVG 0.331962 MAX 0.357043 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78145.7 LOAD: AVG 0.331962 MAX 0.351655 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78145.7 LDB: =============== DONE WITH MIGRATION ================ 78145.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46755000 172.966 -170.231 -385.844 -170.231 101.955 93.8757 -385.844 93.8757 -184.524 GPRESSURE: 46755000 200.542 -171.332 -474.052 -243.679 112.626 101.176 -239.446 69.9013 -218.709 PRESSAVG: 46755000 -23.8396 4.59204 60.7414 4.59204 -9.35097 54.7804 60.7414 54.7804 4.86846 GPRESSAVG: 46755000 -23.1784 4.92109 59.686 5.38927 -10.2178 54.6852 60.9715 54.5579 6.40662 TIMING: 46755000 CPU: 78148, 0.00973242/step Wall: 78148, 0.00973242/step, 8.7727 hours remaining, 3951.871094 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: 46755000 1938.6615 10398.7370 6884.0937 83.5258 -81569.6289 594.8549 0.0000 0.0000 24543.4804 -37126.2756 311.9017 -61669.7560 -36939.1693 311.0772 30.1323 31.4862 349774.9614 -9.4407 -8.9965 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 -180.26 6.61782 19.6371 6.61782 74.9361 -163.123 19.6371 -163.123 -396.773 GPRESSURE: 46755500 -231.811 132.91 -34.1018 -9.51192 159.582 -34.5939 65.3219 -246.717 -401.363 PRESSAVG: 46755500 -50.1987 -4.6076 -18.1672 -4.6076 -17.6611 5.21869 -18.1672 5.21869 11.171 GPRESSAVG: 46755500 -49.922 -4.94885 -19.0952 -6.6714 -17.562 4.13523 -19.4703 2.981 10.4038 TIMING: 46755500 CPU: 78152.8, 0.00970209/step Wall: 78152.8, 0.00970209/step, 8.74401 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46755500 1937.2577 10437.1533 6904.1278 80.4215 -81552.4474 627.2171 0.0000 0.0000 24254.9560 -37311.3138 308.2351 -61566.2699 -37129.0933 310.2681 -167.3656 -157.8642 350120.4979 -18.8963 -19.0267 PRESSURE: 46756000 266.344 197.854 186.869 197.854 -126.664 -78.261 186.869 -78.261 461.043 GPRESSURE: 46756000 308.077 135.146 -24.6008 318.06 -57.45 2.40158 106.516 66.4838 403.151 PRESSAVG: 46756000 -18.5038 -43.6065 20.9557 -43.6065 -76.5419 22.1438 20.9557 22.1438 5.52478 GPRESSAVG: 46756000 -17.789 -42.4764 20.2034 -42.1466 -76.1392 22.487 20.3056 24.2962 4.55416 TIMING: 46756000 CPU: 78157.7, 0.00966059/step Wall: 78157.7, 0.00966059/step, 8.70527 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46756000 1925.8969 10310.9977 6904.5574 95.0887 -81634.2990 780.5705 0.0000 0.0000 24492.9957 -37124.1921 311.2602 -61617.1878 -36943.4514 310.1332 200.2409 217.9257 349258.5199 -29.8403 -29.7913 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 2548 load 0.042060 is 12.8% of average load 0.329845 LDB: Average compute 0.012457 is 3.8% of average load 0.329845 LDB: TIME 78161.2 LOAD: AVG 0.329845 MAX 0.361545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78161.2 LOAD: AVG 0.329845 MAX 0.361545 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78161.2 LOAD: AVG 0.329845 MAX 0.349475 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78161.2 LDB: =============== DONE WITH MIGRATION ================ 78161.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46756500 319.18 85.1958 315.82 85.1958 -94.6334 228.186 315.82 228.186 505.315 GPRESSURE: 46756500 211.241 -4.81746 204.083 89.3755 18.2546 150.038 354.205 236.882 524.335 PRESSAVG: 46756500 29.8029 -11.5071 57.5302 -11.5071 -41.1015 -20.5929 57.5302 -20.5929 -1.47986 GPRESSAVG: 46756500 29.0396 -14.0694 57.6463 -11.8155 -42.8103 -21.6768 57.0447 -18.0294 0.380839 TIMING: 46756500 CPU: 78162.5, 0.00970354/step Wall: 78162.5, 0.00970354/step, 8.74262 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46756500 1908.7652 10379.6915 6961.4939 85.6291 -81346.5149 617.3517 0.0000 0.0000 24374.1637 -37019.4198 309.7500 -61393.5835 -36850.3403 310.2785 243.2873 251.2767 350329.3976 -4.2595 -4.4633 PRESSURE: 46757000 372.122 -426.394 -273.749 -426.394 -489.679 135.82 -273.749 135.82 519.669 GPRESSURE: 46757000 422.382 -424.541 -393.246 -444.099 -362.457 42.823 -164.897 133.042 471.63 PRESSAVG: 46757000 23.5105 -15.2618 -10.2375 -15.2618 -35.8073 -29.3184 -10.2375 -29.3184 -24.3918 GPRESSAVG: 46757000 22.5898 -15.9104 -9.66144 -15.7649 -34.3494 -27.7149 -12.618 -27.785 -26.7811 TIMING: 46757000 CPU: 78167.3, 0.00965513/step Wall: 78167.3, 0.00965513/step, 8.69767 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46757000 1933.3543 10469.6843 6931.2817 93.7517 -81523.9441 658.4042 0.0000 0.0000 24472.8440 -36964.6238 311.0041 -61437.4678 -36784.4677 310.6667 134.0374 177.1849 350171.1719 -12.2295 -12.8469 PRESSURE: 46757500 809.222 315.44 -104.656 315.44 369.96 56.7305 -104.656 56.7305 65.6547 GPRESSURE: 46757500 747.344 338.402 -161.581 214.384 635.627 75.7417 54.1915 -13.1588 -83.7546 PRESSAVG: 46757500 -42.3969 15.5196 -32.191 15.5196 29.2302 107.268 -32.191 107.268 -1.45324 GPRESSAVG: 46757500 -42.6974 17.0551 -30.9481 14.1713 27.3103 106.472 -33.7436 107.123 -3.07037 TIMING: 46757500 CPU: 78172.2, 0.00968155/step Wall: 78172.2, 0.00968155/step, 8.72012 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46757500 1908.3496 10504.4351 6940.5874 112.0766 -81808.3670 883.8484 0.0000 0.0000 24424.8439 -37034.2259 310.3941 -61459.0698 -36870.3852 310.8715 414.9458 433.0723 349687.3832 -4.8733 -6.1525 LDB: ============= START OF LOAD BALANCING ============== 78176.3 LDB: ============== END OF LOAD BALANCING =============== 78176.3 LDB: =============== DONE WITH MIGRATION ================ 78176.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78176.7 LDB: Largest compute 2547 load 0.042549 is 12.9% of average load 0.330383 LDB: Average compute 0.012460 is 3.8% of average load 0.330383 LDB: TIME 78176.7 LOAD: AVG 0.330383 MAX 0.361767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78176.7 LOAD: AVG 0.330383 MAX 0.361767 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78176.7 LOAD: AVG 0.330383 MAX 0.348228 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78176.7 LDB: =============== DONE WITH MIGRATION ================ 78176.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46758000 290.234 -10.3318 -371.146 -10.3318 270.915 260.353 -371.146 260.353 212.053 GPRESSURE: 46758000 308.239 45.8827 -402.377 -146.084 273.958 225.749 -326.569 187.185 264.179 PRESSAVG: 46758000 15.4539 31.6024 -39.844 31.6024 -11.233 78.1392 -39.844 78.1392 8.58534 GPRESSAVG: 46758000 14.8192 28.1006 -39.7213 33.2 -11.7293 77.4897 -38.8246 78.449 8.41487 TIMING: 46758000 CPU: 78177, 0.00969725/step Wall: 78177, 0.00969725/step, 8.73291 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46758000 1915.1762 10334.5977 6942.5586 92.7261 -81619.1814 715.3015 0.0000 0.0000 24390.2327 -37228.5886 309.9543 -61618.8213 -37042.6373 310.1386 257.7344 282.1253 349926.0046 4.2688 3.8349 PRESSURE: 46758500 260.29 52.0379 -172.675 52.0379 414.719 84.9583 -172.675 84.9583 -18.0243 GPRESSURE: 46758500 183.497 -76.468 -229.254 149.378 403.441 231.369 -375.291 47.2822 156.97 PRESSAVG: 46758500 47.8456 12.2425 -84.204 12.2425 -1.31378 8.5909 -84.204 8.5909 13.4243 GPRESSAVG: 46758500 48.5197 13.0435 -83.1843 10.2186 -1.85126 8.93457 -82.796 9.27336 12.7209 TIMING: 46758500 CPU: 78181.8, 0.00962236/step Wall: 78181.8, 0.00962236/step, 8.66413 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46758500 1871.6260 10435.0162 6925.5051 74.5079 -81262.6626 603.8479 0.0000 0.0000 24464.8731 -36887.2864 310.9028 -61352.1595 -36712.2025 309.9257 218.9951 247.9691 350383.2534 19.9854 19.7964 PRESSURE: 46759000 -563.328 240.032 243.703 240.032 -316.057 -149.73 243.703 -149.73 -336.8 GPRESSURE: 46759000 -449.074 272.854 226.117 139.031 -263.928 -87.7151 53.0272 -240.955 -517.36 PRESSAVG: 46759000 9.5677 49.3216 -41.7277 49.3216 -21.5348 -2.53319 -41.7277 -2.53319 12.0375 GPRESSAVG: 46759000 8.39966 47.7835 -41.1315 50.0894 -22.4723 -3.63783 -41.3376 -3.35608 11.2754 TIMING: 46759000 CPU: 78186.7, 0.00971403/step Wall: 78186.7, 0.00971403/step, 8.74533 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46759000 1922.5440 10478.9032 6948.1752 101.4447 -81229.7341 439.2653 0.0000 0.0000 24199.8637 -37139.5380 307.5350 -61339.4016 -36966.9433 310.5893 -405.3950 -410.1209 351016.5025 0.0235 -0.9324 LDB: ============= START OF LOAD BALANCING ============== 78191.8 LDB: ============== END OF LOAD BALANCING =============== 78191.8 LDB: =============== DONE WITH MIGRATION ================ 78191.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78192.2 LDB: Largest compute 2774 load 0.042145 is 12.7% of average load 0.330591 LDB: Average compute 0.012487 is 3.8% of average load 0.330591 LDB: TIME 78192.2 LOAD: AVG 0.330591 MAX 0.358426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78192.2 LOAD: AVG 0.330591 MAX 0.358426 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78192.2 LOAD: AVG 0.330591 MAX 0.349529 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78192.2 LDB: =============== DONE WITH MIGRATION ================ 78192.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46759500 59.3267 -89.3489 87.7638 -89.3489 -473.811 166.848 87.7638 166.848 581.497 GPRESSURE: 46759500 118.818 -5.48518 -24.7975 -105.468 -303.027 121.967 133.181 350.403 352.318 PRESSAVG: 46759500 30.2345 14.3283 -19.7659 14.3283 1.34419 3.76218 -19.7659 3.76218 -11.1886 GPRESSAVG: 46759500 32.0549 15.1877 -18.1623 12.9822 -0.965839 4.41908 -19.6645 4.75376 -11.3035 TIMING: 46759500 CPU: 78191.6, 0.00973234/step Wall: 78191.6, 0.00973234/step, 8.76046 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46759500 1918.4681 10410.2689 6912.6807 93.0567 -81517.8950 588.2840 0.0000 0.0000 24555.0397 -37040.0967 312.0486 -61595.1365 -36867.3850 310.1434 55.6710 56.0365 349674.3879 6.7967 6.5952 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 328.14 245.728 36.8381 245.728 82.2566 199.576 36.8381 199.576 254.022 GPRESSURE: 46760000 341.499 114.996 2.70625 357.779 15.9575 148.912 92.0869 208.706 361.282 PRESSAVG: 46760000 1.14649 2.63665 -8.96273 2.63665 -6.32255 11.5998 -8.96273 11.5998 16.1072 GPRESSAVG: 46760000 -0.362605 -0.395643 -8.41286 4.2595 -4.31573 11.5444 -9.33369 11.7558 17.5997 TIMING: 46760000 CPU: 78196.4, 0.00973483/step Wall: 78196.4, 0.00973483/step, 8.76135 hours remaining, 3951.871094 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: 46760000 1926.3104 10448.5873 6974.4886 88.5631 -81617.4836 721.7959 0.0000 0.0000 24202.7309 -37255.0074 307.5715 -61457.7383 -37085.7402 309.4603 221.4729 239.5793 350591.9384 3.6437 4.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46760000 PRESSURE: 46760500 512.91 -119.346 183.283 -119.346 -357.228 -281.637 183.283 -281.637 293.434 GPRESSURE: 46760500 437.302 -31.9939 232.356 -151.065 -281.639 -231.557 40.0049 -225.848 352.962 PRESSAVG: 46760500 80.5493 34.1509 8.18092 34.1509 -111.659 4.17386 8.18092 4.17386 -32.8253 GPRESSAVG: 46760500 81.7749 34.4619 7.77089 31.174 -109.924 4.60882 6.03437 5.20773 -33.4616 TIMING: 46760500 CPU: 78201.4, 0.00994575/step Wall: 78201.4, 0.00994575/step, 8.9498 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46760500 1864.8895 10411.0644 6895.2330 104.6701 -81671.1550 630.0156 0.0000 0.0000 24496.7060 -37268.5763 311.3073 -61765.2824 -37096.0267 309.4031 149.7054 169.5416 349615.0992 -21.3115 -20.5370 LDB: ============= START OF LOAD BALANCING ============== 78207.5 LDB: ============== END OF LOAD BALANCING =============== 78207.5 LDB: =============== DONE WITH MIGRATION ================ 78207.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78207.9 LDB: Largest compute 2796 load 0.042165 is 12.8% of average load 0.330604 LDB: Average compute 0.012485 is 3.8% of average load 0.330604 LDB: TIME 78207.9 LOAD: AVG 0.330604 MAX 0.350708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78207.9 LOAD: AVG 0.330604 MAX 0.350708 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78207.9 LOAD: AVG 0.330604 MAX 0.350233 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78207.9 LDB: =============== DONE WITH MIGRATION ================ 78207.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46761000 230.197 84.4654 190.706 84.4654 244.991 117.536 190.706 117.536 2.63803 GPRESSURE: 46761000 230.022 3.24355 3.04556 70.9117 186.037 82.1073 -53.3584 -34.3232 64.1391 PRESSAVG: 46761000 53.5386 4.94749 -59.4278 4.94749 -29.2097 -4.44535 -59.4278 -4.44535 -26.7766 GPRESSAVG: 46761000 52.6264 4.70487 -60.9988 5.93219 -30.5054 -3.32984 -58.9062 -4.62625 -25.4295 TIMING: 46761000 CPU: 78206.3, 0.00985291/step Wall: 78206.3, 0.00985291/step, 8.86488 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46761000 1863.1655 10450.2741 6896.2050 82.2503 -81628.7905 752.0955 0.0000 0.0000 24351.9117 -37232.8885 309.4673 -61584.8002 -37057.8237 309.7530 159.2754 160.0660 349433.0060 -0.8159 -1.1028 PRESSURE: 46761500 292.912 694.921 -346.516 694.921 -132.678 -1.18428 -346.516 -1.18428 -508.43 GPRESSURE: 46761500 223.103 467.802 -340.421 495.915 -49.8723 -17.1891 -216.415 -11.1509 -483.8 PRESSAVG: 46761500 -51.2521 -5.84175 -10.0264 -5.84175 64.4217 8.577 -10.0264 8.577 26.285 GPRESSAVG: 46761500 -50.1313 -6.11101 -11.1795 -6.23895 62.5256 6.79967 -13.2174 9.25173 24.9717 TIMING: 46761500 CPU: 78211.2, 0.00972277/step Wall: 78211.2, 0.00972277/step, 8.74644 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46761500 1920.8074 10366.9208 6921.0323 83.5368 -81553.8775 563.8172 0.0000 0.0000 24279.9820 -37417.7809 308.5532 -61697.7629 -37238.0593 309.3148 -116.0654 -103.5229 349722.4820 13.1515 12.4553 PRESSURE: 46762000 -284.982 182.038 -578.728 182.038 109.611 -49.6387 -578.728 -49.6387 -666.016 GPRESSURE: 46762000 -311.37 154.663 -547.427 196.909 40.7194 -103.743 -402.641 19.29 -582.923 PRESSAVG: 46762000 -21.6676 20.3346 6.76926 20.3346 51.6741 -13.6952 6.76926 -13.6952 8.94574 GPRESSAVG: 46762000 -21.4209 20.6549 5.52833 19.3327 53.1747 -11.5497 6.602 -13.839 10.4293 TIMING: 46762000 CPU: 78216, 0.00971264/step Wall: 78216, 0.00971264/step, 8.73598 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46762000 1883.9067 10455.6561 7004.7658 84.6688 -81631.1540 456.2333 0.0000 0.0000 24384.5024 -37361.4207 309.8814 -61745.9231 -37176.0861 309.3878 -280.4625 -284.5246 350273.1293 12.9841 14.0610 PRESSURE: 46762500 -690.401 25.2883 131.06 25.2883 17.8415 57.026 131.06 57.026 -339.116 GPRESSURE: 46762500 -634.482 158.345 153.677 -64.4496 -98.8286 -0.184611 15.0872 -76.6306 -229.13 PRESSAVG: 46762500 -4.60517 20.3254 -36.559 20.3254 -1.61012 21.3065 -36.559 21.3065 1.46602 GPRESSAVG: 46762500 -4.59612 21.5158 -35.2682 19.5934 -2.49291 20.239 -37.2664 22.3449 1.25615 TIMING: 46762500 CPU: 78220.9, 0.00977337/step Wall: 78220.9, 0.00977337/step, 8.78925 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46762500 1901.8388 10446.1998 6903.3158 81.1194 -81479.8499 456.4372 0.0000 0.0000 24399.8354 -37291.1035 310.0763 -61690.9389 -37119.7046 309.4755 -337.2253 -320.8136 350163.8173 -1.5831 -1.9443 LDB: ============= START OF LOAD BALANCING ============== 78223.1 LDB: ============== END OF LOAD BALANCING =============== 78223.1 LDB: =============== DONE WITH MIGRATION ================ 78223.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78223.5 LDB: Largest compute 107 load 0.041388 is 12.5% of average load 0.330044 LDB: Average compute 0.012503 is 3.8% of average load 0.330044 LDB: TIME 78223.5 LOAD: AVG 0.330044 MAX 0.351823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78223.5 LOAD: AVG 0.330044 MAX 0.351823 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78223.5 LOAD: AVG 0.330044 MAX 0.349214 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78223.5 LDB: =============== DONE WITH MIGRATION ================ 78223.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46763000 660.141 11.7425 -63.5935 11.7425 212.918 82.6623 -63.5935 82.6623 52.7065 GPRESSURE: 46763000 685.328 -47.4031 -43.1814 -13.3236 252.54 19.5812 133.962 -56.9034 4.35369 PRESSAVG: 46763000 6.80838 -9.49787 -32.6387 -9.49787 -42.7375 -13.987 -32.6387 -13.987 -4.37439 GPRESSAVG: 46763000 6.02817 -10.0322 -33.1007 -9.59246 -41.7237 -14.5679 -30.0767 -15.026 -3.95405 TIMING: 46763000 CPU: 78225.8, 0.00982375/step Wall: 78225.8, 0.00982375/step, 8.83319 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46763000 1906.1526 10468.2021 6932.2848 90.2361 -81977.9644 836.4366 0.0000 0.0000 24384.6318 -37360.0204 309.8831 -61744.6522 -37176.4725 309.1536 308.5886 314.0738 349197.5183 -13.4345 -13.2165 PRESSURE: 46763500 0.208022 -350.865 -187.247 -350.865 -305.468 -128.935 -187.247 -128.935 90.9567 GPRESSURE: 46763500 73.1025 -191.786 -220.469 -146.776 -305.305 87.6205 -105.785 -325.826 129.585 PRESSAVG: 46763500 -1.76649 -22.9781 66.0653 -22.9781 -5.10395 -57.5788 66.0653 -57.5788 6.48996 GPRESSAVG: 46763500 -2.06065 -20.8221 68.1195 -23.5609 -5.45794 -57.5406 66.5706 -57.3853 5.89147 TIMING: 46763500 CPU: 78230.7, 0.009807/step Wall: 78230.7, 0.009807/step, 8.81677 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46763500 1880.0617 10425.9980 6888.5756 100.0327 -81814.8934 760.9041 0.0000 0.0000 24433.3202 -37326.0011 310.5018 -61759.3213 -37146.9079 309.5725 -71.4345 -34.2058 350813.3979 -0.1268 -0.5424 PRESSURE: 46764000 101.18 -35.1623 355.33 -35.1623 69.904 -298.753 355.33 -298.753 -298.611 GPRESSURE: 46764000 176.56 -339.655 299.099 -44.1689 30.0531 -232.065 295.515 -132.12 -308.858 PRESSAVG: 46764000 -9.56668 -5.9858 14.5019 -5.9858 43.081 11.7029 14.5019 11.7029 -11.4865 GPRESSAVG: 46764000 -11.7198 -5.4901 12.9417 -5.50646 41.6347 12.2094 14.0419 9.53155 -8.51856 TIMING: 46764000 CPU: 78235.7, 0.00982081/step Wall: 78235.7, 0.00982081/step, 8.82782 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46764000 1891.8387 10382.1700 6850.9361 71.4102 -81557.3568 615.9800 0.0000 0.0000 24665.3572 -37079.6644 313.4506 -61745.0217 -36896.0118 310.5008 -42.5089 -34.0818 350682.5011 7.3426 7.1321 LDB: ============= START OF LOAD BALANCING ============== 78238.8 LDB: ============== END OF LOAD BALANCING =============== 78238.8 LDB: =============== DONE WITH MIGRATION ================ 78238.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78239.2 LDB: Largest compute 2774 load 0.043458 is 13.2% of average load 0.329730 LDB: Average compute 0.012467 is 3.8% of average load 0.329730 LDB: TIME 78239.2 LOAD: AVG 0.32973 MAX 0.352876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78239.2 LOAD: AVG 0.32973 MAX 0.352876 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78239.2 LOAD: AVG 0.32973 MAX 0.34792 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78239.2 LDB: =============== DONE WITH MIGRATION ================ 78239.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46764500 73.0079 489.941 87.9019 489.941 -92.5959 11.667 87.9019 11.667 -124.319 GPRESSURE: 46764500 -13.5963 435.497 71.2414 421.734 31.1178 19.0665 217.56 -1.62889 -142.235 PRESSAVG: 46764500 -62.0652 1.75472 35.7103 1.75472 17.0045 -13.8554 35.7103 -13.8554 21.5443 GPRESSAVG: 46764500 -61.1721 1.59023 34.9135 1.66452 18.5104 -13.5147 37.4539 -14.0118 21.9055 TIMING: 46764500 CPU: 78240.5, 0.00979465/step Wall: 78240.5, 0.00979465/step, 8.80294 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46764500 1941.0497 10308.8902 6893.3996 93.9829 -81638.0571 709.6996 0.0000 0.0000 24499.8930 -37191.1421 311.3478 -61691.0351 -37005.1573 310.4867 -47.9691 -41.5710 350342.2604 -7.8388 -6.9187 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 -0.467884 337.211 -223.058 337.211 364.024 -502.95 -223.058 -502.95 454.029 GPRESSURE: 46765000 38.4534 122.541 -150.259 4.28166 414.814 -443.686 -122.668 -482.173 358.577 PRESSAVG: 46765000 -63.2893 12.5724 -25.5416 12.5724 84.5324 -60.2899 -25.5416 -60.2899 14.5071 GPRESSAVG: 46765000 -64.5184 13.3823 -26.6679 11.8038 83.9569 -61.2187 -26.3401 -59.2126 14.2648 TIMING: 46765000 CPU: 78245.5, 0.00981192/step Wall: 78245.5, 0.00981192/step, 8.8171 hours remaining, 3951.871094 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: 46765000 1927.6306 10388.5539 6911.1830 99.8060 -81556.1400 731.9924 0.0000 0.0000 24306.9687 -37190.0055 308.8961 -61496.9742 -37013.6554 310.4372 272.5281 270.6148 348707.7402 11.9167 11.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46765000 PRESSURE: 46765500 205.748 12.9795 -252.696 12.9795 -510.177 -248.579 -252.696 -248.579 200.893 GPRESSURE: 46765500 151.874 117.192 -297.678 -12.0858 -451.2 -185.307 -127.513 -240.746 265.285 PRESSAVG: 46765500 -71.1237 49.6585 2.04527 49.6585 47.0643 -2.18087 2.04527 -2.18087 31.4638 GPRESSAVG: 46765500 -70.8893 47.5667 1.33498 49.7277 46.031 -2.32009 1.80311 -0.325124 31.6836 TIMING: 46765500 CPU: 78250.3, 0.00976954/step Wall: 78250.3, 0.00976954/step, 8.77766 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46765500 1907.9526 10515.1198 6949.0856 92.2627 -81434.3140 465.8953 0.0000 0.0000 24489.0234 -37014.9747 311.2097 -61503.9981 -36833.8681 310.0677 -34.5121 -11.3470 350757.2153 2.4682 2.2751 LDB: ============= START OF LOAD BALANCING ============== 78254.5 LDB: ============== END OF LOAD BALANCING =============== 78254.5 LDB: =============== DONE WITH MIGRATION ================ 78254.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78254.9 LDB: Largest compute 2614 load 0.043210 is 13.2% of average load 0.328300 LDB: Average compute 0.012400 is 3.8% of average load 0.328300 LDB: TIME 78254.9 LOAD: AVG 0.3283 MAX 0.35524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78254.9 LOAD: AVG 0.3283 MAX 0.35524 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78254.9 LOAD: AVG 0.3283 MAX 0.346874 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78254.9 LDB: =============== DONE WITH MIGRATION ================ 78254.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46766000 -174.164 68.7637 -274.371 68.7637 27.4729 233.903 -274.371 233.903 -280.112 GPRESSURE: 46766000 -147.003 159.749 -312.897 -113.115 116.209 272.301 -327.757 57.6256 -316.708 PRESSAVG: 46766000 24.0247 -43.7405 -31.956 -43.7405 44.0414 -42.2272 -31.956 -42.2272 -26.0824 GPRESSAVG: 46766000 24.2099 -42.9131 -32.8553 -43.7977 43.6732 -42.6101 -31.9682 -43.6507 -25.5739 TIMING: 46766000 CPU: 78255.2, 0.00977709/step Wall: 78255.2, 0.00977709/step, 8.78309 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46766000 1863.0603 10370.5829 6919.1006 91.7088 -81299.2824 557.3338 0.0000 0.0000 24506.6981 -36990.7978 311.4343 -61497.4959 -36815.4492 310.6059 -142.2677 -115.8340 351113.1039 13.9946 14.1031 PRESSURE: 46766500 272.502 -21.9172 173.38 -21.9172 -908.602 67.9706 173.38 67.9706 -325.066 GPRESSURE: 46766500 308.876 -13.0063 223.518 -86.8721 -770.907 124.526 147.86 -19.4875 -371.13 PRESSAVG: 46766500 -6.47978 3.83539 -1.95703 3.83539 -23.4817 -84.5282 -1.95703 -84.5282 -20.9062 GPRESSAVG: 46766500 -6.33655 3.46887 -0.266741 4.34403 -21.0342 -85.3419 -0.286645 -85.8749 -22.1413 TIMING: 46766500 CPU: 78260.1, 0.00969872/step Wall: 78260.1, 0.00969872/step, 8.71134 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46766500 1931.7346 10477.0293 6896.6901 80.9979 -81054.2855 494.9515 0.0000 0.0000 24485.4477 -36687.4343 311.1643 -61172.8821 -36507.5884 311.2921 -320.3887 -277.7203 352078.8702 -16.9559 -16.5040 PRESSURE: 46767000 -362.146 127.029 153.844 127.029 -132.666 196.048 153.844 196.048 395.042 GPRESSURE: 46767000 -282.184 87.9455 229.111 371.28 20.6795 297.985 191.014 188.499 305.043 PRESSAVG: 46767000 -0.589385 42.9889 -14.8177 42.9889 -6.4075 -11.2012 -14.8177 -11.2012 -4.77958 GPRESSAVG: 46767000 -1.84334 42.7511 -16.8239 43.6321 -7.0518 -9.76629 -16.2421 -12.3044 -4.4173 TIMING: 46767000 CPU: 78264.9, 0.00972657/step Wall: 78264.9, 0.00972657/step, 8.735 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46767000 1926.8021 10396.3241 6906.8460 96.2942 -81511.4410 754.3669 0.0000 0.0000 24380.9384 -37049.8693 309.8361 -61430.8078 -36867.5996 310.8983 -33.2568 14.5128 350620.9152 -3.9255 -4.4375 LDB: ============= START OF LOAD BALANCING ============== 78270 LDB: ============== END OF LOAD BALANCING =============== 78270 LDB: =============== DONE WITH MIGRATION ================ 78270 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78270.4 LDB: Largest compute 107 load 0.043514 is 13.2% of average load 0.329062 LDB: Average compute 0.012443 is 3.8% of average load 0.329062 LDB: TIME 78270.4 LOAD: AVG 0.329062 MAX 0.348268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78270.4 LOAD: AVG 0.329062 MAX 0.348268 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78270.4 LOAD: AVG 0.329062 MAX 0.348268 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78270.4 LDB: =============== DONE WITH MIGRATION ================ 78270.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46767500 -78.0186 163.621 -7.51397 163.621 182.601 -181.813 -7.51397 -181.813 116.958 GPRESSURE: 46767500 -26.6773 234.739 -88.6113 379.498 245.922 -14.5363 83.2901 -121.519 123.737 PRESSAVG: 46767500 32.4151 33.7535 15.6189 33.7535 -41.017 8.71092 15.6189 8.71092 -19.8924 GPRESSAVG: 46767500 32.1909 30.6097 15.9361 32.6651 -41.5163 7.00416 13.9956 9.73739 -19.4262 TIMING: 46767500 CPU: 78269.8, 0.00968715/step Wall: 78269.8, 0.00968715/step, 8.69825 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46767500 1931.7206 10532.9212 6909.9987 109.6987 -81317.2560 584.2750 0.0000 0.0000 24575.0387 -36673.6032 312.3028 -61248.6418 -36511.6137 311.0596 73.8468 114.3272 351342.8069 -9.4981 -9.5839 PRESSURE: 46768000 -383.569 283.724 -206.173 283.724 -302.57 108.166 -206.173 108.166 -75.0441 GPRESSURE: 46768000 -449.368 324.254 -79.7973 186.906 -145.452 182.12 -26.9075 192.47 -43.6261 PRESSAVG: 46768000 -21.3794 50.8763 -11.8268 50.8763 16.3435 39.9757 -11.8268 39.9757 -6.93775 GPRESSAVG: 46768000 -21.2598 51.2508 -9.9407 47.7598 15.2442 40.1957 -12.4518 42.1266 -9.24774 TIMING: 46768000 CPU: 78274.6, 0.00969715/step Wall: 78274.6, 0.00969715/step, 8.70589 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46768000 1988.5028 10508.7617 6912.6936 93.7512 -81434.4300 633.7298 0.0000 0.0000 24465.2551 -36831.7358 310.9076 -61296.9909 -36640.9835 311.7929 -253.7279 -212.8156 351985.8948 -3.9912 -5.0878 PRESSURE: 46768500 153.508 43.3683 -75.5695 43.3683 336.703 13.2379 -75.5695 13.2379 277.375 GPRESSURE: 46768500 190.898 -116.988 -41.092 -149.454 329.892 -173.834 71.4302 167.543 287.513 PRESSAVG: 46768500 12.0809 17.4851 -61.6795 17.4851 -22.0915 44.1656 -61.6795 44.1656 -0.552852 GPRESSAVG: 46768500 13.6592 18.6231 -61.1327 17.4691 -21.3263 43.7926 -62.9658 44.378 -2.65658 TIMING: 46768500 CPU: 78279.5, 0.00972635/step Wall: 78279.5, 0.00972635/step, 8.73075 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46768500 1849.4192 10420.5469 6942.9504 87.7648 -81249.0603 588.7557 0.0000 0.0000 24491.8962 -36867.7270 311.2462 -61359.6232 -36695.4382 311.6020 255.8620 269.4341 350634.2994 -3.5211 -3.4412 LDB: ============= START OF LOAD BALANCING ============== 78285.6 LDB: ============== END OF LOAD BALANCING =============== 78285.6 LDB: =============== DONE WITH MIGRATION ================ 78285.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78286 LDB: Largest compute 98 load 0.044674 is 13.6% of average load 0.328380 LDB: Average compute 0.012420 is 3.8% of average load 0.328380 LDB: TIME 78286 LOAD: AVG 0.32838 MAX 0.355562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78286 LOAD: AVG 0.32838 MAX 0.355562 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78286 LOAD: AVG 0.32838 MAX 0.347911 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78286 LDB: =============== DONE WITH MIGRATION ================ 78286 Info: useSync: 1 useProxySync: 0 PRESSURE: 46769000 134.112 14.5084 237.619 14.5084 280.333 -82.4794 237.619 -82.4794 367.626 GPRESSURE: 46769000 224.008 -69.6041 10.6382 195.292 271.814 -121.643 253.219 -38.4573 319.383 PRESSAVG: 46769000 57.4591 15.7984 -12.7205 15.7984 -71.3674 -44.65 -12.7205 -44.65 18.508 GPRESSAVG: 46769000 56.9457 16.5541 -14.7456 13.8898 -71.5039 -43.1084 -13.6486 -42.7158 19.3825 TIMING: 46769000 CPU: 78284.4, 0.00973234/step Wall: 78284.4, 0.00973234/step, 8.73478 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46769000 1863.5804 10384.1753 6877.3460 92.1683 -81325.8889 691.1560 0.0000 0.0000 24653.7170 -36763.7460 313.3026 -61417.4630 -36581.2533 311.1248 260.6904 271.7349 351872.2093 1.5332 1.6081 PRESSURE: 46769500 343.07 184.329 274.447 184.329 -393.38 -50.7645 274.447 -50.7645 -170.421 GPRESSURE: 46769500 385.308 21.5901 345.418 245.08 -447.451 -29.204 16.8296 220.374 -77.0618 PRESSAVG: 46769500 8.39172 -0.115507 -27.2264 -0.115507 -64.8448 0.995293 -27.2264 0.995293 -11.3129 GPRESSAVG: 46769500 10.6304 -2.88639 -27.8551 1.77444 -64.8929 1.82134 -26.7591 -1.54278 -10.6467 TIMING: 46769500 CPU: 78289.2, 0.00964908/step Wall: 78289.2, 0.00964908/step, 8.65871 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46769500 1865.9442 10424.8198 6952.6158 83.0112 -81296.2661 565.0155 0.0000 0.0000 24563.6502 -36841.2094 312.1581 -61404.8596 -36660.3854 312.3589 -73.5770 -46.4016 352314.1657 -22.5887 -21.6364 WRITING COORDINATES TO DCD FILE AT STEP 46770000 WRITING COORDINATES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46770000 143.139 38.7522 184.554 38.7522 -158.983 -95.3894 184.554 -95.3894 89.6656 GPRESSURE: 46770000 194.031 131.753 268.131 38.4739 -119.52 -213.119 271.161 -164.924 55.5306 PRESSAVG: 46770000 18.702 42.0748 42.8763 42.0748 -1.87145 23.3376 42.8763 23.3376 5.8735 GPRESSAVG: 46770000 18.9521 40.4997 42.5167 40.5901 -1.71353 21.876 42.6394 24.1302 6.4969 TIMING: 46770000 CPU: 78294.1, 0.00973577/step Wall: 78294.1, 0.00973577/step, 8.73515 hours remaining, 3951.871094 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: 46770000 1870.6466 10503.6804 6948.2685 85.6395 -81702.2900 697.2841 0.0000 0.0000 24448.6153 -37148.1557 310.6962 -61596.7709 -36980.8800 311.3769 24.6073 43.3471 351065.0733 7.5680 7.9118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46770000 PRESSURE: 46770500 15.674 65.7642 215.045 65.7642 348.253 -86.667 215.045 -86.667 109.388 GPRESSURE: 46770500 52.5754 41.2773 300.086 -6.01352 293.029 -144.059 92.8307 91.8429 195.872 PRESSAVG: 46770500 -24.9086 61.1483 27.547 61.1483 -0.0519052 21.0206 27.547 21.0206 -6.96183 GPRESSAVG: 46770500 -23.6086 63.5328 26.6056 60.647 2.17159 22.0059 27.6427 19.4035 -6.25281 TIMING: 46770500 CPU: 78298.9, 0.00971016/step Wall: 78298.9, 0.00971016/step, 8.71082 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46770500 1922.5286 10478.0449 6858.6875 87.6854 -81606.1159 779.9008 0.0000 0.0000 24268.1999 -37211.0688 308.4034 -61479.2687 -37034.9473 310.0068 157.7717 180.4920 351593.5954 -10.6408 -9.2299 LDB: ============= START OF LOAD BALANCING ============== 78301.1 LDB: ============== END OF LOAD BALANCING =============== 78301.1 LDB: =============== DONE WITH MIGRATION ================ 78301.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78301.5 LDB: Largest compute 2779 load 0.041972 is 12.8% of average load 0.329115 LDB: Average compute 0.012417 is 3.8% of average load 0.329115 LDB: TIME 78301.5 LOAD: AVG 0.329115 MAX 0.366635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78301.5 LOAD: AVG 0.329115 MAX 0.366635 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78301.5 LOAD: AVG 0.329115 MAX 0.348503 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78301.5 LDB: =============== DONE WITH MIGRATION ================ 78301.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46771000 -592.01 -130.63 -10.1721 -130.63 -14.5717 100.24 -10.1721 100.24 -201.812 GPRESSURE: 46771000 -596.521 86.1865 -49.8165 75.5685 -53.0492 75.6417 -23.7086 -35.9154 -131.267 PRESSAVG: 46771000 -15.3737 37.4235 49.3808 37.4235 -36.3941 67.2374 49.3808 67.2374 14.7407 GPRESSAVG: 46771000 -15.1373 38.6194 49.3812 36.4362 -38.0679 67.3509 50.3298 67.1659 15.3286 TIMING: 46771000 CPU: 78303.8, 0.00980276/step Wall: 78303.8, 0.00980276/step, 8.79253 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46771000 1853.8483 10376.1246 6862.3870 91.4804 -81428.3875 548.4763 0.0000 0.0000 24476.6713 -37219.3997 311.0527 -61696.0710 -37039.9442 309.8932 -269.4648 -260.2791 351220.4627 -12.3423 -12.6255 PRESSURE: 46771500 -227.285 25.0316 247.285 25.0316 533.822 -97.4209 247.285 -97.4209 148.852 GPRESSURE: 46771500 -66.5352 -101.444 196.312 -2.58624 479.361 99.301 299.784 -51.9321 123.594 PRESSAVG: 46771500 -3.62378 46.4089 -11.2532 46.4089 28.2207 -11.6131 -11.2532 -11.6131 -3.16534 GPRESSAVG: 46771500 -3.1903 45.3132 -11.0049 46.2505 28.8527 -12.9368 -11.1321 -12.3391 -3.38957 TIMING: 46771500 CPU: 78308.7, 0.00973586/step Wall: 78308.7, 0.00973586/step, 8.73118 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46771500 1903.4542 10394.6803 6867.8369 94.1874 -81680.8504 776.8578 0.0000 0.0000 24408.1831 -37235.6506 310.1824 -61643.8337 -37050.0617 310.5959 151.7965 178.8066 349824.5584 7.1439 7.4243 PRESSURE: 46772000 409.983 415.471 -426.634 415.471 426.661 35.2497 -426.634 35.2497 458.679 GPRESSURE: 46772000 338.636 327.689 -414.336 264.349 480.482 104.221 -452.37 140.039 525.604 PRESSAVG: 46772000 -70.9101 0.433715 16.5294 0.433715 12.3003 8.19271 16.5294 8.19271 -22.0972 GPRESSAVG: 46772000 -71.7807 1.10104 18.2793 1.83598 11.2831 9.86121 17.865 9.62289 -21.6876 TIMING: 46772000 CPU: 78313.6, 0.00976313/step Wall: 78313.6, 0.00976313/step, 8.75428 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46772000 1846.0873 10365.6121 6950.3534 109.8770 -81588.4576 741.3309 0.0000 0.0000 24286.7135 -37288.4832 308.6387 -61575.1967 -37117.7666 308.8750 431.7741 448.2405 350315.2951 -26.9023 -27.3951 LDB: ============= START OF LOAD BALANCING ============== 78316.7 LDB: ============== END OF LOAD BALANCING =============== 78316.7 LDB: =============== DONE WITH MIGRATION ================ 78316.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78317.1 LDB: Largest compute 650 load 0.043135 is 13.1% of average load 0.328871 LDB: Average compute 0.012460 is 3.8% of average load 0.328871 LDB: TIME 78317.1 LOAD: AVG 0.328871 MAX 0.357381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78317.1 LOAD: AVG 0.328871 MAX 0.357381 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78317.1 LOAD: AVG 0.328871 MAX 0.348019 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78317.1 LDB: =============== DONE WITH MIGRATION ================ 78317.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46772500 -363.235 -349.697 -265.568 -349.697 113.559 -314.866 -265.568 -314.866 290.659 GPRESSURE: 46772500 -385.329 -250.045 -89.5208 -201.103 121.292 -255.213 -209.772 -114.722 403.641 PRESSAVG: 46772500 -63.8471 -24.8201 -15.4756 -24.8201 92.4372 52.7123 -15.4756 52.7123 -5.30589 GPRESSAVG: 46772500 -63.4456 -25.9444 -15.2397 -23.3611 92.1394 51.0371 -15.7892 51.8343 -4.97069 TIMING: 46772500 CPU: 78318.5, 0.00978417/step Wall: 78318.5, 0.00978417/step, 8.77178 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46772500 1878.2809 10344.0088 6946.7374 101.9360 -81390.6487 610.4539 0.0000 0.0000 24459.7007 -37049.5311 310.8371 -61509.2318 -36879.5061 310.0929 13.6609 46.5349 351093.2000 7.7614 7.9077 PRESSURE: 46773000 -126.307 8.23602 148.59 8.23602 -84.7193 -271.618 148.59 -271.618 25.9962 GPRESSURE: 46773000 -135.554 224.275 219.493 -84.879 18.4839 -301.743 54.569 -196.552 -60.4454 PRESSAVG: 46773000 -53.2079 17.4614 -15.0532 17.4614 -33.4619 12.4446 -15.0532 12.4446 11.2552 GPRESSAVG: 46773000 -53.4987 19.7244 -18.6847 16.2026 -31.8551 13.3217 -13.9675 12.6104 10.2052 TIMING: 46773000 CPU: 78323.3, 0.00967864/step Wall: 78323.3, 0.00967864/step, 8.67583 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46773000 1914.0158 10446.5018 6889.7248 80.3010 -81441.7743 755.9016 0.0000 0.0000 24461.5305 -36893.7989 310.8603 -61355.3293 -36715.3248 310.1527 -61.6766 -59.1719 351782.3192 -25.1382 -25.0495 PRESSURE: 46773500 -251.339 -301.927 -203.782 -301.927 126.929 -216.962 -203.782 -216.962 -31.3384 GPRESSURE: 46773500 -193.425 -35.9365 -120.473 -324.438 241.881 -236.059 -179.502 -142.698 -180.55 PRESSAVG: 46773500 -1.81626 -22.6235 -7.46077 -22.6235 -17.238 7.0482 -7.46077 7.0482 11.5607 GPRESSAVG: 46773500 -1.37524 -21.419 -6.68749 -24.3136 -17.6267 9.02689 -8.54583 4.26951 12.8764 TIMING: 46773500 CPU: 78328.2, 0.00975867/step Wall: 78328.2, 0.00975867/step, 8.74621 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46773500 1849.1697 10457.3496 6881.0992 96.8154 -81539.3772 441.2315 0.0000 0.0000 24440.6066 -37373.1052 310.5944 -61813.7119 -37196.1869 310.3154 -51.9159 -44.0312 349520.9633 -2.4979 -2.0418 LDB: ============= START OF LOAD BALANCING ============== 78332.3 LDB: ============== END OF LOAD BALANCING =============== 78332.3 LDB: =============== DONE WITH MIGRATION ================ 78332.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78332.7 LDB: Largest compute 2527 load 0.042857 is 12.9% of average load 0.331483 LDB: Average compute 0.012508 is 3.8% of average load 0.331483 LDB: TIME 78332.7 LOAD: AVG 0.331483 MAX 0.352016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78332.7 LOAD: AVG 0.331483 MAX 0.352016 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78332.7 LOAD: AVG 0.331483 MAX 0.351059 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78332.7 LDB: =============== DONE WITH MIGRATION ================ 78332.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46774000 -495.822 -200.903 93.5083 -200.903 -299.646 -129.23 93.5083 -129.23 166.456 GPRESSURE: 46774000 -390.384 -242.297 -36.5329 -273.36 -278.122 -130.827 263.32 -117.791 176.247 PRESSAVG: 46774000 50.1462 -32.7166 -13.5646 -32.7166 -34.149 -9.09043 -13.5646 -9.09043 3.29238 GPRESSAVG: 46774000 52.9672 -32.6986 -14.804 -33.5394 -35.0562 -9.83585 -13.5275 -7.746 3.65264 TIMING: 46774000 CPU: 78333, 0.00974967/step Wall: 78333, 0.00974967/step, 8.73678 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46774000 1898.7495 10473.7581 6894.2006 94.1641 -81613.4841 632.6272 0.0000 0.0000 24276.9158 -37343.0689 308.5142 -61619.9847 -37171.4691 309.7441 -209.6705 -164.0863 350275.5514 6.4299 7.1879 PRESSURE: 46774500 17.6955 251.467 107.725 251.467 -93.3342 285.019 107.725 285.019 360.598 GPRESSURE: 46774500 139.044 119.261 134.223 134.444 -99.9589 250.731 147.857 118.641 356.007 PRESSAVG: 46774500 -10.9705 19.7445 33.8218 19.7445 -17.4617 -4.02771 33.8218 -4.02771 -26.6659 GPRESSAVG: 46774500 -12.6534 20.0243 34.1808 19.7281 -18.7606 -3.455 33.4964 -4.04004 -27.5658 TIMING: 46774500 CPU: 78337.9, 0.00977251/step Wall: 78337.9, 0.00977251/step, 8.7559 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46774500 1848.0480 10485.0905 6917.0384 85.1380 -81378.2068 569.3195 0.0000 0.0000 24288.5222 -37185.0500 308.6617 -61473.5722 -37017.7245 309.6805 94.9866 131.6976 348571.9173 -18.3660 -19.6599 WRITING COORDINATES TO DCD FILE AT STEP 46775000 WRITING COORDINATES TO RESTART FILE AT STEP 46775000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46775000 -395.261 58.84 187.096 58.84 -277.282 356.683 187.096 356.683 -73.0219 GPRESSURE: 46775000 -366.277 6.64946 225.423 66.4339 -216.039 365.809 4.90727 131.364 -73.6677 PRESSAVG: 46775000 -15.8849 16.4271 62.6173 16.4271 -16.3869 54.889 62.6173 54.889 -27.5012 GPRESSAVG: 46775000 -17.6617 15.9152 62.0949 16.2796 -14.7175 53.6979 63.5811 53.4036 -25.3033 TIMING: 46775000 CPU: 78342.8, 0.00975327/step Wall: 78342.8, 0.00975327/step, 8.73731 hours remaining, 3951.871094 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: 46775000 1903.4527 10427.4828 6891.8145 97.4542 -81440.0728 545.2421 0.0000 0.0000 24332.5023 -37242.1243 309.2206 -61574.6266 -37056.4883 309.8875 -248.5216 -218.6612 349378.6432 -19.9244 -19.2275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46775000 WRITING VELOCITIES TO RESTART FILE AT STEP 46775000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 78347.9 LDB: ============== END OF LOAD BALANCING =============== 78347.9 LDB: =============== DONE WITH MIGRATION ================ 78347.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78348.3 LDB: Largest compute 2797 load 0.040807 is 12.4% of average load 0.329493 LDB: Average compute 0.012526 is 3.8% of average load 0.329493 LDB: TIME 78348.3 LOAD: AVG 0.329493 MAX 0.365867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78348.3 LOAD: AVG 0.329493 MAX 0.365867 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78348.3 LOAD: AVG 0.329493 MAX 0.347455 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78348.3 LDB: =============== DONE WITH MIGRATION ================ 78348.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46775500 329.832 275.555 -152.513 275.555 -164.52 193.124 -152.513 193.124 333.749 GPRESSURE: 46775500 315.291 207.128 -94.0755 239.004 -91.5369 131.784 -150.254 38.377 254.415 PRESSAVG: 46775500 15.8987 42.0471 147.512 42.0471 9.43193 11.5836 147.512 11.5836 -4.42689 GPRESSAVG: 46775500 15.6814 42.2861 147.306 41.5932 9.21333 12.2475 145.633 12.7111 -3.2892 TIMING: 46775500 CPU: 78347.7, 0.00982738/step Wall: 78347.7, 0.00982738/step, 8.80233 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46775500 1917.8899 10426.5238 6865.4737 89.0367 -81783.3767 835.2982 0.0000 0.0000 24346.5023 -37302.6521 309.3985 -61649.1543 -37128.8752 309.7104 166.3538 159.3896 348754.5925 6.9679 7.2019 PRESSURE: 46776000 -433.784 130.838 -134.695 130.838 -278.172 -188.832 -134.695 -188.832 -362.973 GPRESSURE: 46776000 -491.222 -34.9201 -102.731 108.151 -313.788 -188.076 2.65449 -282.437 -217.959 PRESSAVG: 46776000 -18.2793 -30.8276 13.3392 -30.8276 -6.84532 -79.8999 13.3392 -79.8999 -14.6174 GPRESSAVG: 46776000 -19.001 -29.259 14.3279 -28.7725 -7.64613 -80.7536 12.3111 -78.8102 -14.093 TIMING: 46776000 CPU: 78352.6, 0.00978339/step Wall: 78352.6, 0.00978339/step, 8.76157 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46776000 1907.6503 10531.9536 6922.2767 82.7310 -81477.3110 575.6930 0.0000 0.0000 24242.8016 -37214.2048 308.0807 -61457.0064 -37029.3819 309.5820 -358.3097 -340.9897 351523.5804 -13.2473 -13.5800 PRESSURE: 46776500 -29.9391 -122.694 122.374 -122.694 -41.6421 27.5499 122.374 27.5499 78.3386 GPRESSURE: 46776500 -32.0661 -117.017 76.1819 -60.0443 115.959 46.9633 -51.7735 76.7283 -26.6734 PRESSAVG: 46776500 15.1929 23.0665 11.185 23.0665 50.9918 -5.65691 11.185 -5.65691 -15.8221 GPRESSAVG: 46776500 15.518 23.9927 12.7504 23.3493 50.7083 -5.85729 10.9419 -5.49592 -15.2805 TIMING: 46776500 CPU: 78357.5, 0.00981146/step Wall: 78357.5, 0.00981145/step, 8.78534 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46776500 1841.8328 10448.0616 6911.2133 85.2168 -81623.1525 647.2631 0.0000 0.0000 24505.0225 -37184.5424 311.4130 -61689.5649 -37014.2062 309.8764 2.2524 19.0733 350297.9858 16.7875 16.9820 LDB: ============= START OF LOAD BALANCING ============== 78363.6 LDB: ============== END OF LOAD BALANCING =============== 78363.6 LDB: =============== DONE WITH MIGRATION ================ 78363.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78364 LDB: Largest compute 2527 load 0.040481 is 12.3% of average load 0.329867 LDB: Average compute 0.012480 is 3.8% of average load 0.329867 LDB: TIME 78364 LOAD: AVG 0.329867 MAX 0.35481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78364 LOAD: AVG 0.329867 MAX 0.35481 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78364 LOAD: AVG 0.329867 MAX 0.348421 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78364 LDB: =============== DONE WITH MIGRATION ================ 78364 Info: useSync: 1 useProxySync: 0 PRESSURE: 46777000 -703.114 -182.949 17.722 -182.949 269.539 257.145 17.722 257.145 648.083 GPRESSURE: 46777000 -614.412 -170.121 -128.79 -216.257 418.633 246.735 -94.6664 193.221 537.249 PRESSAVG: 46777000 1.15245 -19.2427 46.0472 -19.2427 5.62374 5.07135 46.0472 5.07135 -6.93497 GPRESSAVG: 46777000 1.21568 -20.6211 46.8734 -18.2085 6.97318 5.60955 45.2861 2.1898 -7.08478 TIMING: 46777000 CPU: 78362.4, 0.00973646/step Wall: 78362.4, 0.00973647/step, 8.71684 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46777000 1915.4840 10383.5205 6887.9509 95.8224 -81400.2092 562.4624 0.0000 0.0000 24481.3158 -37073.6533 311.1117 -61554.9691 -36900.9158 310.6204 71.5029 113.8235 350754.8961 -0.0529 0.3680 PRESSURE: 46777500 105.009 169.812 -331.312 169.812 473.589 6.66179 -331.312 6.66179 -292.421 GPRESSURE: 46777500 50.0583 101.101 -102.846 179.718 427.399 -6.33912 -297.948 -97.8548 -169.078 PRESSAVG: 46777500 -20.484 -22.4858 -5.38178 -22.4858 -57.7941 41.4181 -5.38178 41.4181 -25.4209 GPRESSAVG: 46777500 -19.4114 -21.8419 -7.45587 -22.6423 -58.4832 41.2451 -4.00719 39.395 -26.0984 TIMING: 46777500 CPU: 78367.2, 0.00967492/step Wall: 78367.2, 0.00967492/step, 8.6604 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46777500 1912.4078 10433.3113 6925.6557 97.0348 -81484.9653 644.1417 0.0000 0.0000 24389.5788 -37082.8353 309.9459 -61472.4141 -36902.8201 310.7355 95.3923 102.7933 351009.9396 -34.5663 -34.6643 PRESSURE: 46778000 -22.7996 195.308 -25.1005 195.308 -573.861 59.7126 -25.1005 59.7126 319.211 GPRESSURE: 46778000 6.09761 210.636 -91.4522 224.965 -585.912 -10.4543 -174.16 36.3329 363.57 PRESSAVG: 46778000 40.2519 26.4256 15.0503 26.4256 9.4952 20.2346 15.0503 20.2346 11.2873 GPRESSAVG: 46778000 40.8197 24.1466 14.7477 27.8831 11.4115 20.7411 15.0255 20.2891 11.5498 TIMING: 46778000 CPU: 78372.1, 0.00968836/step Wall: 78372.1, 0.00968836/step, 8.67109 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46778000 1928.0790 10432.1888 6955.5165 85.7178 -81617.8231 748.2175 0.0000 0.0000 24468.7254 -36999.3781 310.9517 -61468.1034 -36818.0005 311.2080 -92.4835 -72.0815 351291.7940 20.3448 21.2603 PRESSURE: 46778500 -317.828 102.68 -82.7211 102.68 -639.112 -127.135 -82.7211 -127.135 -216.558 GPRESSURE: 46778500 -256.909 123.717 -175.164 48.9289 -595.821 -118.368 -137.935 -89.9586 -188.78 PRESSAVG: 46778500 13.1478 9.87019 -17.2132 9.87019 39.6703 51.8792 -17.2132 51.8792 20.2945 GPRESSAVG: 46778500 14.9369 11.1612 -16.5334 10.1987 39.1004 53.375 -17.3562 52.9189 20.0223 TIMING: 46778500 CPU: 78376.9, 0.00974694/step Wall: 78376.9, 0.00974694/step, 8.72216 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46778500 1933.2485 10400.4089 6908.6277 85.9880 -81403.0916 623.9877 0.0000 0.0000 24415.4304 -37035.4005 310.2745 -61450.8309 -36861.1449 310.9202 -391.1661 -347.1702 349840.7270 24.3709 24.6865 LDB: ============= START OF LOAD BALANCING ============== 78379.1 LDB: ============== END OF LOAD BALANCING =============== 78379.1 LDB: =============== DONE WITH MIGRATION ================ 78379.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78379.5 LDB: Largest compute 2527 load 0.042027 is 12.7% of average load 0.329880 LDB: Average compute 0.012476 is 3.8% of average load 0.329880 LDB: TIME 78379.5 LOAD: AVG 0.32988 MAX 0.3654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78379.5 LOAD: AVG 0.32988 MAX 0.3654 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78379.5 LOAD: AVG 0.32988 MAX 0.349156 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78379.5 LDB: =============== DONE WITH MIGRATION ================ 78379.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46779000 598.311 372.416 90.3119 372.416 230.912 -36.0415 90.3119 -36.0415 -12.3206 GPRESSURE: 46779000 600.746 364.23 152.706 406.11 275.708 10.6638 70.9854 -148.403 52.4164 PRESSAVG: 46779000 -18.6084 -28.4941 17.9869 -28.4941 -6.64683 -13.4078 17.9869 -13.4078 6.9188 GPRESSAVG: 46779000 -17.5763 -29.5935 19.4254 -28.0035 -4.78444 -14.0474 19.1786 -16.0688 8.2075 TIMING: 46779000 CPU: 78381.8, 0.00978032/step Wall: 78381.8, 0.00978032/step, 8.75067 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46779000 1836.7470 10477.9845 6829.7700 83.8529 -81452.6864 559.6660 0.0000 0.0000 24561.2075 -37103.4585 312.1270 -61664.6660 -36924.7196 310.9841 272.3010 309.6234 350585.5820 -6.1121 -4.7178 PRESSURE: 46779500 -106.704 282.301 -355.511 282.301 589.408 -57.8897 -355.511 -57.8897 -485.132 GPRESSURE: 46779500 26.0762 425.455 -308.807 150.977 469.33 -68.9021 -407.156 -132.741 -390.74 PRESSAVG: 46779500 -7.21814 29.8427 -50.8804 29.8427 38.5859 -24.7154 -50.8804 -24.7154 -14.4001 GPRESSAVG: 46779500 -7.69909 31.6291 -51.1156 29.3791 36.0099 -22.0464 -51.2908 -24.2706 -13.0979 TIMING: 46779500 CPU: 78386.7, 0.00978089/step Wall: 78386.7, 0.00978089/step, 8.74982 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46779500 1936.0616 10339.2462 6915.7551 87.3199 -81702.5729 702.2919 0.0000 0.0000 24616.4841 -37105.4140 312.8295 -61721.8982 -36926.2196 310.8001 -0.8094 34.8886 349836.8641 5.6559 5.0710 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 -300.221 -168.245 308.844 -168.245 -93.0035 230.37 308.844 230.37 367.932 GPRESSURE: 46780000 -293.463 63.0572 279.087 -84.11 -9.53288 227.328 393.634 240.205 376.125 PRESSAVG: 46780000 -38.6659 -2.04779 -13.6196 -2.04779 23.4518 28.9988 -13.6196 28.9988 -21.1241 GPRESSAVG: 46780000 -39.849 -2.75848 -13.6615 0.0761115 25.2477 29.0907 -12.3408 28.2819 -20.0881 TIMING: 46780000 CPU: 78391.6, 0.00971735/step Wall: 78391.6, 0.00971735/step, 8.69163 hours remaining, 3951.871094 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: 46780000 1874.1801 10525.6442 6889.6439 86.8638 -81485.2414 620.7643 0.0000 0.0000 24415.2721 -37072.8728 310.2725 -61488.1449 -36889.4127 310.7061 -8.4309 24.3762 350271.9906 -12.1127 -11.5631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46780000 LDB: ============= START OF LOAD BALANCING ============== 78394.7 LDB: ============== END OF LOAD BALANCING =============== 78394.7 LDB: =============== DONE WITH MIGRATION ================ 78394.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78395.1 LDB: Largest compute 95 load 0.041154 is 12.5% of average load 0.330442 LDB: Average compute 0.012469 is 3.8% of average load 0.330442 LDB: TIME 78395.1 LOAD: AVG 0.330442 MAX 0.368059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78395.1 LOAD: AVG 0.330442 MAX 0.368059 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78395.1 LOAD: AVG 0.330442 MAX 0.349822 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78395.1 LDB: =============== DONE WITH MIGRATION ================ 78395.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46780500 75.1902 24.1085 -177.185 24.1085 -193.058 -45.3171 -177.185 -45.3171 -5.20732 GPRESSURE: 46780500 102.901 53.2101 -298.93 194.767 -256.935 62.4775 -106.269 60.7926 58.5936 PRESSAVG: 46780500 18.4818 -18.7902 26.4173 -18.7902 -44.7627 -27.9128 26.4173 -27.9128 -20.1719 GPRESSAVG: 46780500 19.1258 -17.1468 26.7096 -19.7609 -43.8039 -27.3277 26.1814 -26.2352 -19.7511 TIMING: 46780500 CPU: 78396.5, 0.00976189/step Wall: 78396.5, 0.00976188/step, 8.73011 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46780500 1886.7774 10370.7496 6881.8444 82.0087 -81324.5114 477.4318 0.0000 0.0000 24428.1495 -37197.5499 310.4361 -61625.6994 -37009.6505 310.7610 -41.0251 -31.8136 351157.0708 -15.4843 -14.8097 PRESSURE: 46781000 -12.5264 44.4324 72.2245 44.4324 -226.361 -73.5314 72.2245 -73.5314 -530.53 GPRESSURE: 46781000 12.3625 69.5746 162.66 1.05681 -228.264 3.50503 58.2156 -31.7969 -481.569 PRESSAVG: 46781000 45.949 -11.7303 26.4686 -11.7303 -80.6732 -30.191 26.4686 -30.191 26.2517 GPRESSAVG: 46781000 48.0946 -10.0404 26.6742 -11.7805 -78.6846 -28.4697 27.1555 -29.9885 24.794 TIMING: 46781000 CPU: 78401.4, 0.00978729/step Wall: 78401.4, 0.0097873/step, 8.75147 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46781000 1882.4263 10461.4930 6899.7849 98.6482 -81142.7243 445.2355 0.0000 0.0000 24315.8480 -37039.2884 309.0090 -61355.1364 -36860.9036 309.8983 -256.4727 -232.4899 351045.4164 -2.8242 -1.9320 PRESSURE: 46781500 -403.132 161.666 -73.7669 161.666 -464.934 -321.217 -73.7669 -321.217 -853.971 GPRESSURE: 46781500 -334.122 103.985 81.047 49.5232 -400.337 -316.094 65.5167 -277.524 -951.129 PRESSAVG: 46781500 45.0159 -65.9948 -0.221755 -65.9948 -90.8571 4.14309 -0.221755 4.14309 9.91877 GPRESSAVG: 46781500 44.8532 -68.195 -0.526437 -64.1362 -91.2353 4.1957 0.33331 3.51793 10.0386 TIMING: 46781500 CPU: 78406.2, 0.00972371/step Wall: 78406.2, 0.00972371/step, 8.69326 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46781500 1864.4655 10563.5416 6905.0084 84.1061 -81368.9234 619.1753 0.0000 0.0000 24422.0584 -36910.5681 310.3587 -61332.6265 -36726.8037 310.7421 -574.0123 -561.8628 351220.0908 -11.9741 -12.1145 LDB: ============= START OF LOAD BALANCING ============== 78410.3 LDB: ============== END OF LOAD BALANCING =============== 78410.3 LDB: =============== DONE WITH MIGRATION ================ 78410.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78410.7 LDB: Largest compute 3006 load 0.040880 is 12.4% of average load 0.329789 LDB: Average compute 0.012472 is 3.8% of average load 0.329789 LDB: TIME 78410.7 LOAD: AVG 0.329789 MAX 0.35267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78410.7 LOAD: AVG 0.329789 MAX 0.35267 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78410.7 LOAD: AVG 0.329789 MAX 0.348994 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78410.7 LDB: =============== DONE WITH MIGRATION ================ 78410.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46782000 -607.839 -391.892 221.778 -391.892 -461.551 0.924934 221.778 0.924935 16.9601 GPRESSURE: 46782000 -640.075 -390.387 137.871 -430.641 -404.053 -100.82 296.474 -45.4714 54.7432 PRESSAVG: 46782000 -13.4875 -42.2798 -20.2327 -42.2798 -39.2644 7.20432 -20.2327 7.20432 36.397 GPRESSAVG: 46782000 -13.7615 -40.5305 -20.2094 -44.6469 -37.6991 6.39062 -19.008 8.0678 37.9097 TIMING: 46782000 CPU: 78411.1, 0.00974553/step Wall: 78411.1, 0.00974553/step, 8.71142 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46782000 1974.6696 10385.8274 6897.0128 86.3945 -81604.3786 559.6075 0.0000 0.0000 24361.6204 -37339.2464 309.5906 -61700.8668 -37166.5399 310.0422 -350.8097 -329.7951 349622.1693 -5.4516 -4.5170 PRESSURE: 46782500 -212.863 -20.6372 110.63 -20.6372 -1.56204 -489.988 110.63 -489.988 -395.74 GPRESSURE: 46782500 -130.817 -72.7686 85.087 74.2233 -66.363 -382.185 201.638 -374.824 -409.799 PRESSAVG: 46782500 42.2399 -24.4693 -51.0798 -24.4693 -88.2658 12.2354 -51.0798 12.2354 3.37586 GPRESSAVG: 46782500 44.5427 -25.8744 -50.8541 -23.9676 -89.2061 14.0635 -51.5854 11.5318 1.63445 TIMING: 46782500 CPU: 78416, 0.00983469/step Wall: 78416, 0.00983469/step, 8.78975 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46782500 1893.8756 10376.2258 6877.8912 89.0445 -81506.1972 617.9675 0.0000 0.0000 24248.0369 -37403.1556 308.1472 -61651.1925 -37222.4957 308.9741 -203.3886 -202.3264 349828.0756 -14.2167 -14.3430 PRESSURE: 46783000 -69.5115 275.112 -262.555 275.112 -623.428 87.9931 -262.555 87.9931 556.737 GPRESSURE: 46783000 -25.1493 319.988 -200.494 146.624 -399.766 27.5209 -442.996 129.485 295.134 PRESSAVG: 46783000 7.65638 17.6719 7.78769 17.6719 -19.7521 -18.4205 7.78769 -18.4205 -4.54972 GPRESSAVG: 46783000 7.38305 19.2013 8.37966 14.303 -19.1923 -21.0065 6.09733 -16.1572 -5.08082 TIMING: 46783000 CPU: 78420.9, 0.00975281/step Wall: 78420.9, 0.00975281/step, 8.71522 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46783000 1874.1509 10293.5567 6942.4486 91.2505 -81661.7467 736.3862 0.0000 0.0000 24454.9393 -37269.0144 310.7766 -61723.9537 -37088.7907 308.7699 -45.4007 -43.2605 350666.5726 -5.5485 -5.6300 LDB: ============= START OF LOAD BALANCING ============== 78426 LDB: ============== END OF LOAD BALANCING =============== 78426 LDB: =============== DONE WITH MIGRATION ================ 78426 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78426.4 LDB: Largest compute 2504 load 0.041794 is 12.7% of average load 0.330099 LDB: Average compute 0.012441 is 3.8% of average load 0.330099 LDB: TIME 78426.4 LOAD: AVG 0.330099 MAX 0.352395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78426.4 LOAD: AVG 0.330099 MAX 0.352395 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78426.4 LOAD: AVG 0.330099 MAX 0.349571 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78426.4 LDB: =============== DONE WITH MIGRATION ================ 78426.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46783500 211.328 156.777 324.098 156.777 329.47 -22.2468 324.098 -22.2468 415.948 GPRESSURE: 46783500 113.055 42.3806 407.44 245.517 529.786 71.5386 225.44 -60.381 396.696 PRESSAVG: 46783500 58.7438 19.7822 -7.94542 19.7822 -98.3073 63.5287 -7.94542 63.5287 8.80041 GPRESSAVG: 46783500 60.8666 18.0383 -6.11765 20.5826 -99.1577 64.2057 -7.76877 63.1141 9.56859 TIMING: 46783500 CPU: 78425.7, 0.00969686/step Wall: 78425.7, 0.00969685/step, 8.66387 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46783500 1902.7380 10351.0612 6890.7424 99.8947 -81596.7357 835.1569 0.0000 0.0000 24409.6180 -37107.5245 310.2006 -61517.1425 -36929.7307 309.8916 318.9154 346.5123 350149.4696 -10.2544 -9.5742 PRESSURE: 46784000 -104.567 160.955 71.0566 160.955 799.978 186.257 71.0566 186.257 -199.474 GPRESSURE: 46784000 26.4075 108.113 211.814 123.122 649.921 184.805 31.8888 184.275 -64.8622 PRESSAVG: 46784000 41.1689 1.18283 7.33148 1.18283 -63.4091 92.9367 7.33148 92.9367 29.9728 GPRESSAVG: 46784000 40.3786 2.2176 6.77887 1.13653 -62.7286 92.4678 7.3757 92.0001 29.7338 TIMING: 46784000 CPU: 78430.6, 0.00966129/step Wall: 78430.6, 0.00966129/step, 8.63075 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46784000 1935.4089 10362.8309 6886.5202 95.9172 -81303.8007 484.5714 0.0000 0.0000 24433.6264 -37104.9258 310.5057 -61538.5522 -36917.1087 310.1361 165.3124 203.8223 350159.4276 2.5775 2.4613 PRESSURE: 46784500 184.038 -126.767 -155.612 -126.767 26.1341 158.523 -155.612 158.523 67.2973 GPRESSURE: 46784500 183.242 -129.022 -129.588 -84.7673 28.9935 125.49 -116.658 109.042 178.825 PRESSAVG: 46784500 0.814822 3.64325 4.88233 3.64325 -83.8788 4.81979 4.88233 4.81979 -5.79042 GPRESSAVG: 46784500 0.9734 4.48556 3.99731 2.66845 -83.6314 4.42297 5.4362 4.85477 -6.7779 TIMING: 46784500 CPU: 78435.4, 0.00968915/step Wall: 78435.4, 0.00968915/step, 8.6543 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46784500 1883.0461 10364.2914 6889.6189 81.1760 -81689.2039 725.3873 0.0000 0.0000 24403.0221 -37342.6620 310.1168 -61745.6842 -37161.2138 309.4941 92.4898 130.3538 350759.5836 -29.6181 -29.8120 LDB: ============= START OF LOAD BALANCING ============== 78441.5 LDB: ============== END OF LOAD BALANCING =============== 78441.5 LDB: =============== DONE WITH MIGRATION ================ 78441.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78441.9 LDB: Largest compute 133 load 0.041209 is 12.5% of average load 0.328596 LDB: Average compute 0.012433 is 3.8% of average load 0.328596 LDB: TIME 78441.9 LOAD: AVG 0.328596 MAX 0.357086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78441.9 LOAD: AVG 0.328596 MAX 0.357086 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78441.9 LOAD: AVG 0.328596 MAX 0.347638 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78441.9 LDB: =============== DONE WITH MIGRATION ================ 78441.9 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 -6.0768 -230.198 343.568 -230.198 57.9941 61.7741 343.568 61.7741 -169.977 GPRESSURE: 46785000 42.1182 -159.576 422.406 -136.305 35.416 103.516 557.062 141.625 -163.35 PRESSAVG: 46785000 57.2394 4.05319 31.0433 4.05319 -68.2907 -2.63447 31.0433 -2.63447 13.553 GPRESSAVG: 46785000 57.2346 2.41322 30.0682 4.01024 -68.6156 -3.13926 34.094 -3.48017 14.3234 TIMING: 46785000 CPU: 78440.3, 0.00985045/step Wall: 78440.3, 0.00985044/step, 8.79699 hours remaining, 3951.871094 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: 46785000 1923.0209 10372.5907 6953.8313 96.1509 -81538.0297 698.9814 0.0000 0.0000 24472.3625 -37021.0920 310.9980 -61493.4545 -36833.6211 309.8005 -39.3533 -28.6054 352121.1602 0.8339 0.9808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46785000 PRESSURE: 46785500 184.187 100.317 308.812 100.317 100.936 -59.7468 308.812 -59.7468 -695.667 GPRESSURE: 46785500 91.3544 139.4 380.701 18.2456 192.437 -82.1543 432.118 29.1199 -624.276 PRESSAVG: 46785500 74.4648 15.5078 5.83407 15.5078 -62.4366 3.88454 5.83407 3.88454 8.4961 GPRESSAVG: 46785500 75.0312 17.2974 6.54207 13.4579 -62.9717 3.31698 5.58888 3.91625 9.02548 TIMING: 46785500 CPU: 78445.2, 0.00967816/step Wall: 78445.2, 0.00967816/step, 8.64179 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46785500 1933.9906 10385.4716 6930.7658 91.4882 -81497.8885 603.6598 0.0000 0.0000 24659.1274 -36893.3851 313.3714 -61552.5125 -36718.5551 311.2144 -136.8478 -113.4949 350747.6424 6.8414 7.0283 PRESSURE: 46786000 -380.039 347.895 -70.4627 347.895 24.0077 7.09069 -70.4627 7.09069 114.441 GPRESSURE: 46786000 -402.222 355.313 33.2211 339.613 84.1316 -182.397 -120.499 6.59175 104.771 PRESSAVG: 46786000 57.5165 -5.86489 31.5732 -5.86489 -79.134 26.2038 31.5732 26.2038 0.564827 GPRESSAVG: 46786000 55.8568 -7.18099 31.1402 -5.6544 -78.2973 26.9902 31.8433 26.1357 0.840395 TIMING: 46786000 CPU: 78450, 0.00959673/step Wall: 78450, 0.00959673/step, 8.56774 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46786000 1938.1997 10360.3244 6936.9671 97.3581 -81446.7388 515.3417 0.0000 0.0000 24295.5918 -37302.9560 308.7515 -61598.5478 -37127.1568 310.1589 -80.5300 -71.1065 350309.2149 -7.0175 -7.2000 PRESSURE: 46786500 35.3814 -48.226 -126.565 -48.226 -126.111 -151.545 -126.565 -151.545 -328.694 GPRESSURE: 46786500 -6.56627 -115.084 -115.323 -12.2204 -85.4121 -107.878 8.21679 -36.4299 -204.833 PRESSAVG: 46786500 32.513 24.1431 29.1863 24.1431 -61.4107 1.62012 29.1863 1.62012 2.54464 GPRESSAVG: 46786500 33.3604 24.0952 29.1379 23.7217 -60.9081 1.34532 30.8389 0.701265 3.26738 TIMING: 46786500 CPU: 78454.8, 0.00969347/step Wall: 78454.8, 0.00969347/step, 8.65277 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46786500 1894.6145 10346.0231 6905.9390 83.2672 -81386.9580 585.0027 0.0000 0.0000 24420.6171 -37151.4944 310.3404 -61572.1115 -36972.3410 309.6223 -139.8077 -98.9370 351834.6153 -8.7843 -8.0934 LDB: ============= START OF LOAD BALANCING ============== 78457 LDB: ============== END OF LOAD BALANCING =============== 78457 LDB: =============== DONE WITH MIGRATION ================ 78457 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78457.4 LDB: Largest compute 2612 load 0.041411 is 12.6% of average load 0.328731 LDB: Average compute 0.012416 is 3.8% of average load 0.328731 LDB: TIME 78457.4 LOAD: AVG 0.328731 MAX 0.354023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78457.4 LOAD: AVG 0.328731 MAX 0.354023 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78457.4 LOAD: AVG 0.328731 MAX 0.347991 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78457.4 LDB: =============== DONE WITH MIGRATION ================ 78457.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46787000 43.9982 -4.93125 93.6499 -4.93125 -100.947 61.1016 93.6499 61.1016 -161.103 GPRESSURE: 46787000 71.9522 54.2334 36.8522 176.443 -122.565 -132.669 35.4121 107.22 -138.336 PRESSAVG: 46787000 74.4916 18.0248 7.86691 18.0248 -33.2663 80.0389 7.86691 80.0389 -13.1298 GPRESSAVG: 46787000 73.6657 16.8585 10.9817 19.6117 -33.0563 78.5636 8.94794 80.1992 -12.4609 TIMING: 46787000 CPU: 78459.7, 0.00971538/step Wall: 78459.7, 0.00971538/step, 8.67098 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46787000 1944.0070 10503.8649 6902.2567 84.8761 -81682.6515 749.4987 0.0000 0.0000 24246.1832 -37251.9648 308.1237 -61498.1480 -37065.4447 309.9800 -72.6838 -62.9831 350856.3427 9.3652 9.3828 PRESSURE: 46787500 538.346 118.642 -73.2049 118.642 -88.2532 -97.1181 -73.2049 -97.1181 309.07 GPRESSURE: 46787500 533.938 243.269 -35.518 105.584 -14.7032 -35.3658 -70.299 -57.4749 269.275 PRESSAVG: 46787500 57.7562 10.7379 53.6152 10.7379 4.29451 0.752488 53.6152 0.752488 6.40057 GPRESSAVG: 46787500 57.4395 10.991 51.8069 10.5532 3.77872 -1.06719 54.6559 0.733931 6.9561 TIMING: 46787500 CPU: 78464.5, 0.00966779/step Wall: 78464.5, 0.00966779/step, 8.62716 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46787500 1923.9776 10414.9055 6910.9119 91.9472 -81443.4034 671.1792 0.0000 0.0000 24194.4741 -37236.0078 307.4665 -61430.4819 -37066.8858 309.6034 253.0544 262.8366 351297.6070 22.8171 22.7248 PRESSURE: 46788000 440.02 242.049 347.153 242.049 -214.616 -284.2 347.153 -284.2 113.567 GPRESSURE: 46788000 459.639 9.68099 116.412 276.327 -181.437 -192.579 267.704 -125.546 115.126 PRESSAVG: 46788000 73.3741 41.0191 32.7962 41.0191 -66.1543 -23.5648 32.7962 -23.5648 -16.4392 GPRESSAVG: 46788000 74.0125 40.2145 32.998 40.9318 -67.0813 -22.0064 30.2282 -21.933 -16.7132 TIMING: 46788000 CPU: 78469.3, 0.00960972/step Wall: 78469.3, 0.00960972/step, 8.574 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46788000 1852.7987 10559.6459 6905.3776 100.4455 -81414.9177 639.6479 0.0000 0.0000 24366.8459 -36990.1563 309.6570 -61357.0022 -36822.0185 309.6489 112.9906 131.1092 350423.0621 -3.0732 -3.2607 LDB: ============= START OF LOAD BALANCING ============== 78472.5 LDB: ============== END OF LOAD BALANCING =============== 78472.5 LDB: =============== DONE WITH MIGRATION ================ 78472.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78472.9 LDB: Largest compute 132 load 0.042573 is 12.9% of average load 0.329528 LDB: Average compute 0.012463 is 3.8% of average load 0.329528 LDB: TIME 78472.9 LOAD: AVG 0.329528 MAX 0.354382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78472.9 LOAD: AVG 0.329528 MAX 0.354382 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78472.9 LOAD: AVG 0.329528 MAX 0.348009 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78472.9 LDB: =============== DONE WITH MIGRATION ================ 78472.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46788500 283.314 -256.074 -136.245 -256.074 -323.99 56.9262 -136.245 56.9262 -337.096 GPRESSURE: 46788500 308.248 -380.059 -47.8282 -317.838 -324.862 -148.338 -22.6632 83.4882 -235.339 PRESSAVG: 46788500 42.0276 83.6828 -3.60462 83.6828 -11.8191 46.4354 -3.60462 46.4354 13.4523 GPRESSAVG: 46788500 39.3777 84.342 -2.07584 84.2224 -9.76925 46.7096 -5.95551 44.8989 12.4841 TIMING: 46788500 CPU: 78474.2, 0.00967718/step Wall: 78474.2, 0.00967718/step, 8.63285 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46788500 1885.1851 10406.6871 6922.9904 90.3258 -81438.3417 548.2685 0.0000 0.0000 24464.8587 -37120.0260 310.9026 -61584.8848 -36943.2860 309.7484 -125.9242 -83.9843 351483.0348 14.5536 14.0308 PRESSURE: 46789000 17.0044 -197.115 -174.358 -197.115 -313.839 -299.371 -174.358 -299.371 14.1106 GPRESSURE: 46789000 97.3251 -180.926 -139.212 -309.458 -274.133 -131.688 -283.464 -269.036 -37.1986 PRESSAVG: 46789000 63.811 19.5883 35.5069 19.5883 -11.212 -40.158 35.5069 -40.158 39.501 GPRESSAVG: 46789000 64.5668 19.0102 35.5219 20.0493 -9.86741 -37.7982 34.3482 -38.8233 39.8839 TIMING: 46789000 CPU: 78479, 0.00964201/step Wall: 78479, 0.00964201/step, 8.60013 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46789000 1894.8000 10311.5603 6867.6776 95.9736 -81544.6507 812.5885 0.0000 0.0000 24616.0856 -36945.9651 312.8244 -61562.0507 -36768.8495 311.0687 -94.2412 -71.3355 351884.6527 30.7000 31.5278 PRESSURE: 46789500 -212.228 299.129 187.881 299.129 -48.8907 352.598 187.881 352.598 242.442 GPRESSURE: 46789500 -5.66113 259.41 159.79 136.602 -205.826 211.968 133.917 398.273 230.009 PRESSAVG: 46789500 1.49946 79.716 49.1368 79.716 28.9765 -18.9246 49.1368 -18.9246 -11.9046 GPRESSAVG: 46789500 0.272074 77.5078 49.5993 78.4455 26.925 -18.9515 48.8095 -18.6779 -12.4001 TIMING: 46789500 CPU: 78483.8, 0.00963558/step Wall: 78483.8, 0.00963558/step, 8.59307 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46789500 1879.7927 10505.5935 6910.8448 101.9618 -81430.0585 540.9929 0.0000 0.0000 24238.8635 -37252.0094 308.0306 -61490.8729 -37082.0494 310.7898 -6.2255 6.1738 350161.0739 6.1905 4.9323 LDB: ============= START OF LOAD BALANCING ============== 78487.9 LDB: ============== END OF LOAD BALANCING =============== 78487.9 LDB: =============== DONE WITH MIGRATION ================ 78487.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78488.3 LDB: Largest compute 78 load 0.041051 is 12.4% of average load 0.330059 LDB: Average compute 0.012484 is 3.8% of average load 0.330059 LDB: TIME 78488.3 LOAD: AVG 0.330059 MAX 0.362511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78488.3 LOAD: AVG 0.330059 MAX 0.362511 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78488.3 LOAD: AVG 0.330059 MAX 0.349177 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78488.3 LDB: =============== DONE WITH MIGRATION ================ 78488.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46790000 49.0552 -347.769 -365.291 -347.769 475.222 114.099 -365.291 114.099 -784.928 GPRESSURE: 46790000 2.35111 -165.642 -173.421 -516.099 639.647 -41.727 -306.866 -1.96743 -765.072 PRESSAVG: 46790000 29.2366 7.70723 -16.7465 7.70723 -68.9637 41.9362 -16.7465 41.9362 0.19586 GPRESSAVG: 46790000 27.8574 8.14124 -15.2165 8.45587 -67.4623 42.8494 -17.0532 38.9834 2.52757 TIMING: 46790000 CPU: 78488.7, 0.00974866/step Wall: 78488.7, 0.00974866/step, 8.69256 hours remaining, 3951.871094 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: 46790000 1906.2946 10523.3885 6968.2201 86.9709 -81229.3071 506.6709 0.0000 0.0000 24534.6670 -36703.0951 311.7897 -61237.7621 -36522.5297 311.3685 -86.8836 -41.0245 347979.1657 -13.1771 -12.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46790000 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: 46790500 -55.1796 261.847 254.505 261.847 -374.259 -229.583 254.505 -229.583 284.438 GPRESSURE: 46790500 -117.959 212.893 231.301 88.7644 -355.705 -26.5464 109.29 -231.469 347.279 PRESSAVG: 46790500 10.9041 3.29271 -14.1101 3.29271 4.07208 30.5732 -14.1101 30.5732 24.169 GPRESSAVG: 46790500 11.0999 0.31498 -15.3496 3.1946 3.3133 30.1854 -13.0363 29.1741 22.6142 TIMING: 46790500 CPU: 78493.5, 0.00971316/step Wall: 78493.5, 0.00971316/step, 8.65955 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46790500 1907.4906 10414.2505 6866.8481 76.0228 -81442.1173 696.0999 0.0000 0.0000 24657.9069 -36823.4986 313.3559 -61481.4055 -36637.5477 311.7848 -48.3336 -42.1285 349976.4760 13.0484 12.3425 PRESSURE: 46791000 166.733 17.2265 155.18 17.2265 40.9133 226.759 155.18 226.759 -360.619 GPRESSURE: 46791000 59.0109 164.684 160.966 64.9001 225.743 231.93 33.2624 247.291 -349.525 PRESSAVG: 46791000 10.1452 -9.63618 -80.9187 -9.63618 -3.84766 63.5893 -80.9187 63.5893 26.2679 GPRESSAVG: 46791000 11.1221 -6.1469 -81.3068 -10.9672 -2.49346 62.4294 -78.9994 62.4905 25.7349 TIMING: 46791000 CPU: 78498.3, 0.00965193/step Wall: 78498.3, 0.00965192/step, 8.60362 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46791000 1886.4478 10449.4670 6867.7531 85.1052 -81107.7292 484.5590 0.0000 0.0000 24433.7816 -36900.6155 310.5077 -61334.3971 -36728.8540 311.2823 -50.9910 -21.5903 350501.0599 10.8551 11.4545 LDB: ============= START OF LOAD BALANCING ============== 78503.4 LDB: ============== END OF LOAD BALANCING =============== 78503.4 LDB: =============== DONE WITH MIGRATION ================ 78503.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78503.8 LDB: Largest compute 782 load 0.042319 is 12.8% of average load 0.330168 LDB: Average compute 0.012462 is 3.8% of average load 0.330168 LDB: TIME 78503.8 LOAD: AVG 0.330168 MAX 0.360283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78503.8 LOAD: AVG 0.330168 MAX 0.360283 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78503.8 LOAD: AVG 0.330168 MAX 0.348116 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78503.8 LDB: =============== DONE WITH MIGRATION ================ 78503.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46791500 -369.145 -105.199 142.593 -105.199 150.879 -422.157 142.593 -422.157 42.6019 GPRESSURE: 46791500 -293.409 -76.2544 161.089 14.8643 154.759 -397.343 331.319 -323.356 92.7877 PRESSAVG: 46791500 10.2339 23.082 -18.7357 23.082 -23.0844 47.4359 -18.7357 47.4359 -24.124 GPRESSAVG: 46791500 9.43385 21.6964 -16.5714 22.9596 -23.4513 47.8435 -20.094 46.0385 -23.4297 TIMING: 46791500 CPU: 78503.2, 0.0096838/step Wall: 78503.2, 0.0096838/step, 8.63069 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46791500 1893.2490 10523.2014 6918.0537 86.2023 -81425.0596 601.3858 0.0000 0.0000 24316.0687 -37086.8986 309.0118 -61402.9673 -36910.0344 309.9433 -58.5545 -15.2875 350982.0833 -12.3248 -12.4824 PRESSURE: 46792000 632.475 -173.005 374.26 -173.005 652.831 124.519 374.26 124.519 -711.639 GPRESSURE: 46792000 526.204 -68.1826 425.672 -145.297 673.91 258.644 307.357 -147.922 -559.687 PRESSAVG: 46792000 -31.8188 30.8971 13.9906 30.8971 28.0582 -20.3388 13.9906 -20.3388 7.47676 GPRESSAVG: 46792000 -31.3228 31.6711 13.8484 30.2825 27.7915 -20.1721 13.0855 -18.416 8.3391 TIMING: 46792000 CPU: 78508, 0.00969743/step Wall: 78508, 0.00969743/step, 8.64149 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46792000 1870.2567 10445.7447 6816.6014 103.2869 -81440.5761 720.6805 0.0000 0.0000 24314.4505 -37169.5555 308.9912 -61484.0060 -36994.0796 311.0885 191.2226 213.4756 351337.8097 1.2387 1.6026 PRESSURE: 46792500 84.7128 268.241 192.238 268.241 139.673 87.9252 192.238 87.9252 -33.5324 GPRESSURE: 46792500 -14.0035 149.683 169.825 193.852 221.304 -28.3209 126.161 88.0452 -8.93731 PRESSAVG: 46792500 -13.6177 68.6182 10.0946 68.6182 45.0621 28.2765 10.0946 28.2765 -3.36648 GPRESSAVG: 46792500 -13.6036 69.903 11.8305 67.6685 43.4115 27.4516 12.3369 29.048 -3.49927 TIMING: 46792500 CPU: 78512.9, 0.00970566/step Wall: 78512.9, 0.00970566/step, 8.64747 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46792500 1872.1357 10373.8190 6889.6551 90.3349 -81186.8810 456.8711 0.0000 0.0000 24143.1081 -37360.9571 306.8138 -61504.0652 -37186.6420 309.3443 63.6178 66.1211 349438.4191 9.3593 8.7695 LDB: ============= START OF LOAD BALANCING ============== 78519 LDB: ============== END OF LOAD BALANCING =============== 78519 LDB: =============== DONE WITH MIGRATION ================ 78519 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78519.4 LDB: Largest compute 140 load 0.041814 is 12.7% of average load 0.330375 LDB: Average compute 0.012468 is 3.8% of average load 0.330375 LDB: TIME 78519.4 LOAD: AVG 0.330375 MAX 0.355729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78519.4 LOAD: AVG 0.330375 MAX 0.355729 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78519.4 LOAD: AVG 0.330375 MAX 0.349926 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78519.4 LDB: =============== DONE WITH MIGRATION ================ 78519.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46793000 -107.486 41.0068 285.317 41.0068 -105.459 238.747 285.317 238.747 -2.75223 GPRESSURE: 46793000 -189.22 16.7743 323.081 -10.9117 -172.351 226.706 443.734 -53.9143 114.981 PRESSAVG: 46793000 5.74797 19.2438 22.8011 19.2438 -20.9061 61.5144 22.8011 61.5144 13.3749 GPRESSAVG: 46793000 5.48665 17.1699 22.6624 19.1485 -22.4331 65.187 21.4556 60.663 16.201 TIMING: 46793000 CPU: 78517.8, 0.0099063/step Wall: 78517.8, 0.0099063/step, 8.82487 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46793000 1914.1901 10457.4246 6896.8080 101.3672 -81234.0328 548.1015 0.0000 0.0000 24470.9290 -36845.2123 310.9798 -61316.1413 -36673.8233 309.8202 -71.8990 -82.1966 350450.2572 -0.5944 -0.2485 PRESSURE: 46793500 -166.699 185.861 59.6207 185.861 -89.5644 122.566 59.6207 122.566 327.028 GPRESSURE: 46793500 -232.162 109.824 43.9527 210.281 14.7547 60.3778 41.4042 26.1924 363.677 PRESSAVG: 46793500 -18.1365 64.1444 32.6522 64.1444 17.7608 60.6664 32.6522 60.6664 27.723 GPRESSAVG: 46793500 -19.6564 64.0975 33.2381 64.7151 18.6566 59.9057 30.1899 62.8967 27.2497 TIMING: 46793500 CPU: 78522.7, 0.00974816/step Wall: 78522.7, 0.00974816/step, 8.68263 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46793500 1874.7917 10469.1789 6920.0106 93.0084 -81344.1193 523.7714 0.0000 0.0000 24382.8003 -37080.5583 309.8598 -61463.3585 -36901.5566 310.9185 23.5881 48.7565 350050.4513 9.1158 8.7500 PRESSURE: 46794000 -106.336 -99.3018 625.074 -99.3018 -291.617 -414.64 625.074 -414.64 -206.938 GPRESSURE: 46794000 -124.974 -69.4434 635 62.5577 -286.436 -334.67 528.99 -337.639 -135.038 PRESSAVG: 46794000 -13.5089 18.2967 -26.7206 18.2967 11.0035 -3.36706 -26.7206 -3.36706 29.8205 GPRESSAVG: 46794000 -12.095 17.5672 -25.876 18.2133 10.7147 -4.6816 -26.4902 -3.89291 30.4622 TIMING: 46794000 CPU: 78527.6, 0.00971304/step Wall: 78527.6, 0.00971304/step, 8.65 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46794000 1936.3598 10431.6165 6934.7568 91.3845 -81040.2991 325.1895 0.0000 0.0000 24517.9571 -36803.0350 311.5774 -61320.9921 -36618.0540 311.1512 -201.6306 -182.1492 348294.1966 9.1050 9.6940 PRESSURE: 46794500 -162.594 38.1882 -127.936 38.1882 -162.422 266.096 -127.936 266.096 -98.4903 GPRESSURE: 46794500 -115.269 -101.526 -57.9414 129.841 -197.071 273.824 -79.501 282.029 -47.6548 PRESSAVG: 46794500 3.13866 -69.5523 8.20003 -69.5523 -8.36511 2.61124 8.20003 2.61124 -16.5143 GPRESSAVG: 46794500 4.99504 -71.4184 7.25471 -68.3388 -9.83677 1.54186 7.87765 1.131 -17.3936 TIMING: 46794500 CPU: 78532.5, 0.00977084/step Wall: 78532.5, 0.00977083/step, 8.70011 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46794500 1881.7523 10433.6194 6911.0654 91.6526 -81478.7619 659.5933 0.0000 0.0000 24412.5862 -37088.4926 310.2383 -61501.0788 -36921.1098 311.2791 -141.1690 -119.9981 350312.9557 -7.2469 -7.4118 LDB: ============= START OF LOAD BALANCING ============== 78534.7 LDB: ============== END OF LOAD BALANCING =============== 78534.7 LDB: =============== DONE WITH MIGRATION ================ 78534.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78535 LDB: Largest compute 78 load 0.043241 is 13.1% of average load 0.330234 LDB: Average compute 0.012480 is 3.8% of average load 0.330234 LDB: TIME 78535 LOAD: AVG 0.330234 MAX 0.354657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78535 LOAD: AVG 0.330234 MAX 0.354657 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78535 LOAD: AVG 0.330234 MAX 0.349664 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78535 LDB: =============== DONE WITH MIGRATION ================ 78535 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 26.3417 71.3872 -51.8071 71.3872 78.2975 37.7288 -51.8071 37.7288 56.0853 GPRESSURE: 46795000 270.382 91.7349 -74.8406 272.286 36.0097 214.194 90.0088 -23.8558 -91.1147 PRESSAVG: 46795000 12.1633 -25.7149 7.56624 -25.7149 12.9295 -9.83156 7.56624 -9.83156 4.6612 GPRESSAVG: 46795000 13.3802 -25.7534 6.05423 -26.0618 11.8198 -9.00825 6.81831 -9.94847 5.66211 TIMING: 46795000 CPU: 78537.3, 0.00973922/step Wall: 78537.3, 0.00973922/step, 8.67061 hours remaining, 3951.871094 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: 46795000 1918.6988 10441.5368 6890.5282 88.3793 -81566.4874 709.1322 0.0000 0.0000 24429.7270 -37088.4851 310.4562 -61518.2121 -36908.2410 310.8883 53.5748 71.7590 350330.8267 9.9180 10.2874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46795000 PRESSURE: 46795500 -453.534 92.6721 -536.475 92.6721 -172.149 -39.7401 -536.475 -39.7401 -190.899 GPRESSURE: 46795500 -431.075 -5.75102 -383.193 10.6746 -239.011 44.1599 -445.013 22.7189 -63.1341 PRESSAVG: 46795500 -50.2088 -32.6856 -50.2625 -32.6856 -5.00199 7.00815 -50.2625 7.00815 19.1752 GPRESSAVG: 46795500 -50.2859 -31.4247 -49.7452 -33.1672 -4.05129 6.8748 -50.4375 8.95003 19.4971 TIMING: 46795500 CPU: 78542.2, 0.00970211/step Wall: 78542.2, 0.00970211/step, 8.63623 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46795500 1918.8217 10436.7205 6893.1189 105.5776 -81272.3860 448.6554 0.0000 0.0000 24286.6762 -37182.8158 308.6382 -61469.4920 -37011.6051 310.8734 -272.1942 -244.4069 349582.1161 -12.0119 -11.6134 PRESSURE: 46796000 39.3474 -367.85 248.972 -367.85 81.8955 -2.03734 248.972 -2.03734 -103.483 GPRESSURE: 46796000 221.868 -434.106 244.416 -272.289 78.8086 -71.3351 297.512 -19.4418 -205.211 PRESSAVG: 46796000 -1.41033 16.5359 -62.0105 16.5359 -36.4657 26.1164 -62.0105 26.1164 17.178 GPRESSAVG: 46796000 -2.01368 17.6537 -63.2679 14.2381 -37.1024 24.6126 -59.8799 26.6062 15.0983 TIMING: 46796000 CPU: 78547, 0.0097203/step Wall: 78547, 0.0097203/step, 8.65107 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46796000 1942.1971 10464.9581 6904.6172 100.5855 -81380.8107 491.7861 0.0000 0.0000 24410.1789 -37066.4879 310.2077 -61476.6667 -36893.8919 310.2499 5.9199 31.8219 349416.8716 -6.8993 -8.0059 LDB: ============= START OF LOAD BALANCING ============== 78550.2 LDB: ============== END OF LOAD BALANCING =============== 78550.2 LDB: =============== DONE WITH MIGRATION ================ 78550.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78550.6 LDB: Largest compute 2528 load 0.042611 is 12.9% of average load 0.329316 LDB: Average compute 0.012442 is 3.8% of average load 0.329316 LDB: TIME 78550.6 LOAD: AVG 0.329316 MAX 0.360583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78550.6 LOAD: AVG 0.329316 MAX 0.360583 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78550.6 LOAD: AVG 0.329316 MAX 0.348214 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78550.6 LDB: =============== DONE WITH MIGRATION ================ 78550.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46796500 -277.378 -44.266 -220.722 -44.266 -325.379 61.9257 -220.722 61.9257 -379.711 GPRESSURE: 46796500 -346.405 -79.8008 -368.338 -192.355 -164.919 66.1719 -202.872 -107.788 -457.783 PRESSAVG: 46796500 25.468 37.7391 -36.9584 37.7391 -90.4062 47.043 -36.9584 47.043 15.9212 GPRESSAVG: 46796500 25.7959 39.5859 -35.4974 37.8752 -90.1234 47.4398 -36.7683 45.6801 16.1558 TIMING: 46796500 CPU: 78551.9, 0.00971456/step Wall: 78551.9, 0.00971456/step, 8.64461 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46796500 1958.3658 10479.0481 6862.2138 90.0789 -81413.4649 427.9687 0.0000 0.0000 24468.0256 -37127.7641 310.9429 -61595.7896 -36952.8087 310.7793 -327.4890 -323.0355 350091.0613 -16.3390 -16.0572 PRESSURE: 46797000 81.0655 -94.8981 -147.454 -94.8981 -609.462 -6.4862 -147.454 -6.4862 43.649 GPRESSURE: 46797000 -22.017 3.83564 -360.692 48.7033 -513.433 92.1595 60.4697 -21.4642 81.891 PRESSAVG: 46797000 36.7874 8.01474 -11.2002 8.01474 -27.4913 12.5285 -11.2002 12.5285 11.2209 GPRESSAVG: 46797000 37.925 6.9304 -10.1016 6.48855 -28.9465 12.2369 -11.5507 12.181 10.5633 TIMING: 46797000 CPU: 78556.8, 0.00974159/step Wall: 78556.8, 0.0097416/step, 8.66731 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46797000 1889.2184 10487.9668 6837.1709 95.2336 -81288.1875 522.8320 0.0000 0.0000 24515.5268 -36940.2389 311.5465 -61455.7657 -36759.8162 310.9177 -161.5826 -151.1864 350295.3716 6.8390 6.5139 PRESSURE: 46797500 -402.657 270.297 37.8279 270.297 -131.454 74.1752 37.8279 74.1752 -205.304 GPRESSURE: 46797500 -331.53 349.551 31.468 226.524 -112.949 98.5736 30.8959 151.336 -254.99 PRESSAVG: 46797500 27.6014 16.2413 41.3881 16.2413 -2.31763 25.0335 41.3881 25.0335 -4.11971 GPRESSAVG: 46797500 27.7795 15.081 42.1099 16.5867 -1.7286 25.3451 39.7137 25.0782 -4.74401 TIMING: 46797500 CPU: 78561.6, 0.00973283/step Wall: 78561.6, 0.00973283/step, 8.65817 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46797500 1930.1567 10504.6879 6843.6219 85.1021 -81034.9677 317.8627 0.0000 0.0000 24258.9315 -37094.6048 308.2857 -61353.5364 -36917.7884 310.8888 -246.4719 -233.1567 349785.8154 7.0547 7.1023 LDB: ============= START OF LOAD BALANCING ============== 78565.8 LDB: ============== END OF LOAD BALANCING =============== 78565.8 LDB: =============== DONE WITH MIGRATION ================ 78565.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78566.2 LDB: Largest compute 2547 load 0.040807 is 12.3% of average load 0.330525 LDB: Average compute 0.012477 is 3.8% of average load 0.330525 LDB: TIME 78566.2 LOAD: AVG 0.330525 MAX 0.36821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78566.2 LOAD: AVG 0.330525 MAX 0.36821 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78566.2 LOAD: AVG 0.330525 MAX 0.350184 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78566.2 LDB: =============== DONE WITH MIGRATION ================ 78566.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46798000 306.289 -100.611 -201.361 -100.611 -92.9433 220.971 -201.361 220.971 253.003 GPRESSURE: 46798000 372.262 -104.345 -227.62 1.35366 -143.138 262.846 -10.1319 15.5727 256.64 PRESSAVG: 46798000 66.4846 -52.077 -0.412725 -52.077 -20.214 45.6543 -0.412725 45.6543 -10.8415 GPRESSAVG: 46798000 66.5253 -48.4788 -0.193739 -51.8564 -20.8511 46.1016 0.251573 45.7421 -8.51201 TIMING: 46798000 CPU: 78566.5, 0.00975752/step Wall: 78566.5, 0.00975752/step, 8.67877 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46798000 1858.6316 10409.7049 6862.0264 96.6630 -81694.0140 733.4801 0.0000 0.0000 24402.7534 -37330.7547 310.1134 -61733.5081 -37164.3799 309.8156 155.4496 161.9214 349390.3294 11.8097 12.3874 PRESSURE: 46798500 -198.057 -98.8863 12.9285 -98.8863 -511.258 -370.636 12.9285 -370.636 -547.797 GPRESSURE: 46798500 -239.453 -104.381 -25.4321 -153.126 -425.75 -347.698 -41.6096 -477.469 -507.626 PRESSAVG: 46798500 -54.8427 35.9476 40.0154 35.9476 27.9221 7.61788 40.0154 7.61788 -18.7262 GPRESSAVG: 46798500 -54.5769 33.6379 40.4189 35.4135 29.3375 8.52596 41.5899 10.0345 -18.3822 TIMING: 46798500 CPU: 78571.4, 0.00968166/step Wall: 78571.4, 0.00968166/step, 8.60996 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46798500 1936.1358 10384.0156 6878.5207 91.4811 -81315.3366 579.9561 0.0000 0.0000 24395.2100 -37050.0174 310.0175 -61445.2274 -36874.4898 309.5398 -419.0374 -390.9432 352158.1705 -15.2156 -14.5405 PRESSURE: 46799000 658.831 -119.865 -229.472 -119.865 -235.487 193.786 -229.472 193.786 612.621 GPRESSURE: 46799000 485.157 -77.3726 -211.377 -224.847 -128.461 227.542 -284.569 290.546 691.84 PRESSAVG: 46799000 82.424 18.5626 30.1074 18.5626 -93.2819 -3.89283 30.1074 -3.89283 -11.3893 GPRESSAVG: 46799000 81.896 17.5278 29.9963 19.6067 -92.7873 -4.62847 30.9782 -3.49544 -8.59861 TIMING: 46799000 CPU: 78576.2, 0.00969157/step Wall: 78576.2, 0.00969157/step, 8.61742 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46799000 1876.7880 10463.5654 6887.9033 93.5088 -81322.0256 470.7311 0.0000 0.0000 24497.6998 -37031.8292 311.3200 -61529.5290 -36850.6117 310.1359 345.3217 349.5120 351157.6894 -7.4157 -6.4966 LDB: ============= START OF LOAD BALANCING ============== 78581.3 LDB: ============== END OF LOAD BALANCING =============== 78581.3 LDB: =============== DONE WITH MIGRATION ================ 78581.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78581.7 LDB: Largest compute 140 load 0.041445 is 12.6% of average load 0.329646 LDB: Average compute 0.012476 is 3.8% of average load 0.329646 LDB: TIME 78581.7 LOAD: AVG 0.329646 MAX 0.35733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78581.7 LOAD: AVG 0.329646 MAX 0.35733 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78581.7 LOAD: AVG 0.329646 MAX 0.348896 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78581.7 LDB: =============== DONE WITH MIGRATION ================ 78581.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46799500 -959.836 40.4685 -209.344 40.4685 -250.438 477.452 -209.344 477.452 -199.001 GPRESSURE: 46799500 -765.528 213.324 -281.796 -152.412 -255.293 607.057 -241.035 442.267 -295.064 PRESSAVG: 46799500 -37.6647 4.59847 -5.18511 4.59847 16.2935 7.62425 -5.18511 7.62425 0.879963 GPRESSAVG: 46799500 -37.0677 5.82269 -5.49902 3.80381 16.2669 8.3582 -3.58468 6.38182 1.61412 TIMING: 46799500 CPU: 78581, 0.00966241/step Wall: 78581, 0.00966241/step, 8.59015 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46799500 1951.4359 10544.3392 6894.6904 86.0620 -81667.8062 865.6910 0.0000 0.0000 24358.2457 -36967.3421 309.5478 -61325.5878 -36799.6624 311.0660 -469.7584 -438.6283 351596.6620 -6.8304 -6.3956 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 129.257 131.588 -249.251 131.588 40.2286 -47.3169 -249.251 -47.3169 328.666 GPRESSURE: 46800000 423.729 129.244 -153.237 42.1555 -62.0761 84.1381 -161.317 -177.6 160.892 PRESSAVG: 46800000 8.13189 21.3383 -25.0433 21.3383 -34.2598 -14.7587 -25.0433 -14.7587 24.1851 GPRESSAVG: 46800000 7.34032 22.3489 -25.0187 23.5032 -33.3508 -15.2524 -23.6034 -15.5774 25.9184 TIMING: 46800000 CPU: 78585.9, 0.00972476/step Wall: 78585.9, 0.00972476/step, 8.64423 hours remaining, 3951.871094 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: 46800000 1903.1147 10552.9924 6890.2888 84.6462 -81877.6628 749.7990 0.0000 0.0000 24280.1778 -37416.6439 308.5557 -61696.8217 -37246.6299 309.8916 166.0507 174.1815 350209.6728 -0.6476 -0.0307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46800000 PRESSURE: 46800500 50.0035 180.565 -237.217 180.565 127.449 41.6709 -237.217 41.6709 48.2466 GPRESSURE: 46800500 143.667 42.2046 -110.654 194.42 25.9198 124.979 -66.124 -43.5271 133.948 PRESSAVG: 46800500 -52.5678 39.2517 16.7345 39.2517 19.6512 -10.761 16.7345 -10.761 11.7894 GPRESSAVG: 46800500 -53.87 40.7486 18.0898 40.7098 18.6123 -10.6989 15.1018 -11.77 12.3407 TIMING: 46800500 CPU: 78590.8, 0.00974176/step Wall: 78590.8, 0.00974176/step, 8.65799 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46800500 1898.9400 10440.5398 6846.9410 97.9624 -81694.8145 671.8048 0.0000 0.0000 24547.3482 -37191.2784 311.9509 -61738.6266 -37012.2318 310.0252 75.2330 101.1782 349025.0983 -7.0424 -7.6390 LDB: ============= START OF LOAD BALANCING ============== 78596.9 LDB: ============== END OF LOAD BALANCING =============== 78596.9 LDB: =============== DONE WITH MIGRATION ================ 78596.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78597.3 LDB: Largest compute 2657 load 0.042687 is 12.9% of average load 0.329677 LDB: Average compute 0.012470 is 3.8% of average load 0.329677 LDB: TIME 78597.3 LOAD: AVG 0.329677 MAX 0.353511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78597.3 LOAD: AVG 0.329677 MAX 0.353511 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78597.3 LOAD: AVG 0.329677 MAX 0.349072 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78597.3 LDB: =============== DONE WITH MIGRATION ================ 78597.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46801000 412.178 -29.0683 115.696 -29.0683 337.006 343.794 115.696 343.794 -492.595 GPRESSURE: 46801000 349.424 17.892 140.128 -43.7736 323.746 302.038 -41.7239 288.029 -386.503 PRESSAVG: 46801000 -2.73596 36.1876 -11.563 36.1876 -1.4782 11.8724 -11.563 11.8724 -10.1059 GPRESSAVG: 46801000 -3.979 36.5739 -10.8619 34.7385 -2.50119 12.0843 -10.1036 13.5526 -7.93696 TIMING: 46801000 CPU: 78595.7, 0.00978385/step Wall: 78595.7, 0.00978385/step, 8.69404 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46801000 1953.9914 10424.9600 6844.8169 92.7296 -81609.8318 675.7281 0.0000 0.0000 24259.0453 -37358.5606 308.2871 -61617.6059 -37184.1360 309.9470 85.5297 95.5556 349384.0077 -4.7734 -4.8057 PRESSURE: 46801500 233.056 -19.5563 30.3047 -19.5563 118.924 255.06 30.3047 255.06 314.548 GPRESSURE: 46801500 274.241 -56.3861 82.9641 -103.389 170.267 322.554 25.8142 173.65 362.366 PRESSAVG: 46801500 33.482 29.0901 12.3209 29.0901 -52.2275 -16.0199 12.3209 -16.0199 -8.58048 GPRESSAVG: 46801500 34.0534 27.5645 11.6779 29.6728 -48.9824 -16.7751 10.9924 -17.8203 -10.1878 TIMING: 46801500 CPU: 78600.5, 0.00968805/step Wall: 78600.5, 0.00968805/step, 8.60756 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46801500 1868.8083 10289.9137 6881.9336 93.6211 -81613.9665 728.5007 0.0000 0.0000 24355.5789 -37395.6103 309.5139 -61751.1892 -37213.9405 308.7827 222.1757 268.9579 350379.8022 -9.1086 -8.3723 PRESSURE: 46802000 200.096 115.783 -270.414 115.783 196.698 121.937 -270.414 121.937 44.013 GPRESSURE: 46802000 147.583 129.12 -46.4236 174.425 256.178 258.231 -369.187 269.238 76.6174 PRESSAVG: 46802000 59.0269 44.7701 32.42 44.7701 -16.7701 8.63712 32.42 8.63712 -5.24186 GPRESSAVG: 46802000 57.7384 45.5525 33.2337 44.0588 -16.995 6.95369 32.2939 7.79463 -3.44995 TIMING: 46802000 CPU: 78605.3, 0.00967375/step Wall: 78605.3, 0.00967375/step, 8.59351 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46802000 1866.4961 10454.0279 6861.7075 94.1931 -81183.3447 491.5550 0.0000 0.0000 24248.8275 -37166.5377 308.1573 -61415.3651 -36992.7111 309.7267 146.9355 160.1260 350218.5932 12.3383 12.4312 PRESSURE: 46802500 66.325 -275.794 -289.582 -275.794 406.848 115.54 -289.582 115.54 376.547 GPRESSURE: 46802500 201.886 -256.403 -117.893 -305.68 325.527 16.4551 -397.589 159.315 371.061 PRESSAVG: 46802500 35.3861 59.5906 -89.0622 59.5906 -12.4892 17.858 -89.0622 17.858 -16.4529 GPRESSAVG: 46802500 34.2907 58.9055 -89.9285 58.0799 -12.5439 18.0942 -89.0038 16.2315 -15.1093 TIMING: 46802500 CPU: 78610.2, 0.00967957/step Wall: 78610.2, 0.00967957/step, 8.59734 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46802500 1862.1706 10451.1190 6836.6898 84.7348 -81634.9704 769.8691 0.0000 0.0000 24390.3603 -37240.0268 309.9559 -61630.3871 -37052.2414 309.8052 283.2402 299.4913 349291.5562 2.1480 2.2125 LDB: ============= START OF LOAD BALANCING ============== 78612.4 LDB: ============== END OF LOAD BALANCING =============== 78612.4 LDB: =============== DONE WITH MIGRATION ================ 78612.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78612.8 LDB: Largest compute 2527 load 0.042730 is 12.9% of average load 0.330142 LDB: Average compute 0.012484 is 3.8% of average load 0.330142 LDB: TIME 78612.8 LOAD: AVG 0.330142 MAX 0.351263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78612.8 LOAD: AVG 0.330142 MAX 0.351263 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78612.8 LOAD: AVG 0.330142 MAX 0.348961 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78612.8 LDB: =============== DONE WITH MIGRATION ================ 78612.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46803000 470.332 -58.9663 231.122 -58.9663 -171.102 -267.08 231.122 -267.08 724.653 GPRESSURE: 46803000 356.609 -13.9011 160.22 -165.86 48.1562 -181.836 148.346 -199.46 613.627 PRESSAVG: 46803000 90.3461 -6.8584 21.0941 -6.8584 -63.8052 84.5105 21.0941 84.5105 -2.86254 GPRESSAVG: 46803000 89.7349 -8.65932 19.3181 -5.46371 -63.3275 85.5467 21.2308 84.089 -6.17565 TIMING: 46803000 CPU: 78615, 0.00963441/step Wall: 78615, 0.00963441/step, 8.55589 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46803000 1907.9022 10418.1568 6812.4626 89.6504 -81243.3911 577.3589 0.0000 0.0000 24449.0768 -36988.7834 310.7021 -61437.8602 -36809.7418 310.1490 341.2941 339.4640 350472.8542 7.8928 6.7439 PRESSURE: 46803500 -407.902 4.69575 77.5623 4.69575 -701.346 563.164 77.5623 563.164 24.7021 GPRESSURE: 46803500 -351.522 -78.7325 112.766 -21.5415 -736.268 286.304 -91.2399 311.463 60.2424 PRESSAVG: 46803500 38.3147 -10.1646 -33.511 -10.1646 -61.3071 1.23938 -33.511 1.23938 7.47259 GPRESSAVG: 46803500 37.9664 -10.4986 -31.5504 -9.30644 -59.9848 0.463023 -32.6764 -0.351368 6.94892 TIMING: 46803500 CPU: 78619.8, 0.00965404/step Wall: 78619.8, 0.00965404/step, 8.57198 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46803500 1933.3889 10463.8327 6876.0425 90.4154 -81054.7719 349.7667 0.0000 0.0000 24625.2127 -36716.1130 312.9404 -61341.3257 -36531.8050 311.1886 -361.5153 -342.5158 352136.8105 -5.1733 -5.0232 PRESSURE: 46804000 -238.944 119.147 -19.1791 119.147 -410.982 235.006 -19.1791 235.006 87.749 GPRESSURE: 46804000 -302.631 153.147 16.335 68.7079 -322.212 326.418 -50.6906 327.043 83.5645 PRESSAVG: 46804000 19.7779 32.6416 29.0921 32.6416 -2.27766 79.0988 29.0921 79.0988 -18.0942 GPRESSAVG: 46804000 19.2278 33.1756 31.0956 31.2259 -4.17753 79.1415 28.4256 80.2369 -19.0813 TIMING: 46804000 CPU: 78624.7, 0.00966799/step Wall: 78624.7, 0.00966799/step, 8.58303 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46804000 1948.4066 10538.9308 6909.1788 92.9727 -81444.2176 798.8057 0.0000 0.0000 24634.2166 -36521.7064 313.0548 -61155.9230 -36348.4756 312.0697 -187.3924 -180.4260 353327.7834 -0.1980 -1.3437 LDB: ============= START OF LOAD BALANCING ============== 78627.8 LDB: ============== END OF LOAD BALANCING =============== 78627.8 LDB: =============== DONE WITH MIGRATION ================ 78627.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78628.2 LDB: Largest compute 2527 load 0.043194 is 13.1% of average load 0.329553 LDB: Average compute 0.012443 is 3.8% of average load 0.329553 LDB: TIME 78628.2 LOAD: AVG 0.329553 MAX 0.35781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78628.2 LOAD: AVG 0.329553 MAX 0.35781 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78628.2 LOAD: AVG 0.329553 MAX 0.348905 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78628.2 LDB: =============== DONE WITH MIGRATION ================ 78628.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46804500 36.8633 -106.88 -174.759 -106.88 -894.712 27.3516 -174.759 27.3516 129.765 GPRESSURE: 46804500 -38.4138 10.6251 -62.565 -93.0414 -706.911 -52.1683 -174.727 184.387 59.4874 PRESSAVG: 46804500 31.4664 -62.5111 34.6526 -62.5111 -18.4909 30.5197 34.6526 30.5197 -12.2286 GPRESSAVG: 46804500 32.0417 -63.28 34.394 -63.8104 -18.3829 30.0243 33.04 31.731 -12.1855 TIMING: 46804500 CPU: 78629.5, 0.00964237/step Wall: 78629.5, 0.00964238/step, 8.55895 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46804500 1976.4456 10520.1417 6883.8962 85.0897 -81430.2676 790.2785 0.0000 0.0000 24524.3916 -36650.0243 311.6592 -61174.4159 -36474.2252 312.2311 -242.6945 -228.6124 352389.9390 0.2489 0.4911 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 174.291 -250.258 -232.413 -250.258 -192.876 -118.59 -232.413 -118.59 195.594 GPRESSURE: 46805000 118.176 -201.684 -143.255 -283.867 -14.3337 -67.8489 132.043 -149.116 84.5213 PRESSAVG: 46805000 59.2363 -14.9418 -71.3963 -14.9418 -52.8321 -27.4952 -71.3963 -27.4952 15.3456 GPRESSAVG: 46805000 58.1508 -16.041 -72.9281 -14.3428 -52.2662 -26.5716 -68.4011 -27.5724 15.4393 TIMING: 46805000 CPU: 78634.3, 0.00969159/step Wall: 78634.3, 0.00969159/step, 8.60128 hours remaining, 3951.871094 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: 46805000 1893.0802 10552.9695 6849.2936 96.1654 -81457.3209 618.4394 0.0000 0.0000 24442.7686 -37004.6042 310.6219 -61447.3728 -36828.0135 310.9075 59.0033 62.7877 351893.0455 7.2499 7.1080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46805000 PRESSURE: 46805500 -158.817 -34.5119 -114.438 -34.5119 -352.956 290.13 -114.438 290.13 302.481 GPRESSURE: 46805500 -177.956 31.0371 -89.3804 -62.5382 -212.163 357.323 -140.726 189.278 256.959 PRESSAVG: 46805500 25.1907 55.1445 33.4466 55.1445 -38.5924 33.2099 33.4466 33.2099 -0.60421 GPRESSAVG: 46805500 24.1325 55.3808 34.6276 55.1919 -39.3223 34.397 32.132 31.2611 0.325335 TIMING: 46805500 CPU: 78639.1, 0.0096271/step Wall: 78639.1, 0.0096271/step, 8.54271 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46805500 1885.4820 10338.0398 6854.3869 89.7455 -81453.0842 814.9758 0.0000 0.0000 24319.8441 -37150.6102 309.0597 -61470.4543 -36977.1937 310.4365 -69.7640 -44.3867 352363.5834 -4.6686 -4.9548 LDB: ============= START OF LOAD BALANCING ============== 78643.2 LDB: ============== END OF LOAD BALANCING =============== 78643.2 LDB: =============== DONE WITH MIGRATION ================ 78643.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78643.6 LDB: Largest compute 2527 load 0.045030 is 13.6% of average load 0.331236 LDB: Average compute 0.012441 is 3.8% of average load 0.331236 LDB: TIME 78643.6 LOAD: AVG 0.331236 MAX 0.352978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78643.6 LOAD: AVG 0.331236 MAX 0.352978 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78643.6 LOAD: AVG 0.331236 MAX 0.350454 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78643.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78643.7 PRESSURE: 46806000 384.021 145.658 360.306 145.658 -189.076 89.2266 360.306 89.2266 234.284 GPRESSURE: 46806000 437.933 85.8137 304.99 149.294 -191.634 277.171 350.279 -5.69889 293.385 PRESSAVG: 46806000 77.9572 39.95 55.4877 39.95 7.38435 25.8504 55.4877 25.8504 -12.6088 GPRESSAVG: 46806000 78.0579 38.1851 55.678 41.6483 7.29714 26.0808 56.3964 26.262 -13.7614 TIMING: 46806000 CPU: 78644, 0.00967311/step Wall: 78644, 0.00967311/step, 8.5822 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46806000 1883.9436 10385.7024 6926.7068 94.5785 -81432.9388 726.6280 0.0000 0.0000 24270.2737 -37145.1058 308.4298 -61415.3795 -36969.3603 309.9005 143.0763 179.8947 350201.5796 24.2443 23.8646 PRESSURE: 46806500 -104 234.31 -205.464 234.31 -99.8522 -31.1209 -205.464 -31.1209 -125.582 GPRESSURE: 46806500 -37.5753 349.232 -93.496 266.561 -210.241 98.805 -314.68 -113.096 50.3541 PRESSAVG: 46806500 -19.108 -37.5627 23.5007 -37.5627 38.5583 -3.17413 23.5007 -3.17413 -23.0534 GPRESSAVG: 46806500 -18.9474 -36.9547 22.7938 -36.0339 37.4554 -4.86644 22.2407 -3.28807 -23.6483 TIMING: 46806500 CPU: 78648.8, 0.00965998/step Wall: 78648.8, 0.00965998/step, 8.56921 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46806500 1941.5932 10336.8112 6865.5804 99.7190 -81386.3404 621.3039 0.0000 0.0000 24449.9475 -37071.3851 310.7131 -61521.3326 -36899.0785 308.6751 -109.8114 -65.8206 351840.6192 -1.2010 -1.7134 PRESSURE: 46807000 -319.182 298.565 152.154 298.565 -329.856 284.722 152.154 284.722 378.619 GPRESSURE: 46807000 -333.576 27.7998 182.311 198.075 -237.65 306.391 36.3324 106.259 251.287 PRESSAVG: 46807000 4.30406 40.7003 -3.47349 40.7003 -77.0605 -61.9814 -3.47349 -61.9814 19.2661 GPRESSAVG: 46807000 5.09713 39.027 -4.96498 41.3167 -76.86 -60.1743 -3.24996 -61.1647 17.6513 TIMING: 46807000 CPU: 78653.6, 0.0096726/step Wall: 78653.6, 0.0096726/step, 8.57906 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46807000 1890.4334 10385.4980 6848.7192 91.9242 -81178.1698 552.5373 0.0000 0.0000 24440.9392 -36968.1185 310.5986 -61409.0577 -36800.8706 309.6089 -90.1396 -106.6465 352274.1175 -17.8301 -18.0372 LDB: ============= START OF LOAD BALANCING ============== 78658.7 LDB: ============== END OF LOAD BALANCING =============== 78658.7 LDB: =============== DONE WITH MIGRATION ================ 78658.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78659.1 LDB: Largest compute 98 load 0.044683 is 13.6% of average load 0.329072 LDB: Average compute 0.012463 is 3.8% of average load 0.329072 LDB: TIME 78659.1 LOAD: AVG 0.329072 MAX 0.355809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78659.1 LOAD: AVG 0.329072 MAX 0.355809 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78659.1 LOAD: AVG 0.329072 MAX 0.348425 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78659.1 LDB: =============== DONE WITH MIGRATION ================ 78659.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46807500 -118.282 33.449 104.042 33.449 147.539 -387.555 104.042 -387.555 -428.511 GPRESSURE: 46807500 -61.4683 -31.6072 30.3984 11.4701 212.639 -503.901 66.0732 -167.639 -451.671 PRESSAVG: 46807500 90.8875 19.9293 -24.1736 19.9293 6.50783 14.6288 -24.1736 14.6288 -5.10103 GPRESSAVG: 46807500 90.6471 19.7642 -23.0626 19.3439 9.05558 13.8291 -23.7164 12.3459 -3.37239 TIMING: 46807500 CPU: 78658.5, 0.0096827/step Wall: 78658.5, 0.0096827/step, 8.58667 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46807500 1892.5960 10578.7529 6903.4399 95.5217 -81097.6387 404.8341 0.0000 0.0000 24570.5656 -36651.9286 312.2459 -61222.4942 -36465.3644 312.0379 -133.0844 -100.1670 351077.5797 30.7648 32.1101 PRESSURE: 46808000 680.965 57.6077 -16.7849 57.6077 1024.54 -164.347 -16.7849 -164.347 28.3756 GPRESSURE: 46808000 663.955 127.618 41.7058 -21.3688 976.705 24.8657 37.6213 -308.881 97.5468 PRESSAVG: 46808000 -20.024 27.2531 -15.7397 27.2531 40.1522 55.4641 -15.7397 55.4641 -11.8263 GPRESSAVG: 46808000 -18.5961 25.4101 -17.1044 25.2382 38.1794 58.3426 -13.9606 55.456 -11.263 TIMING: 46808000 CPU: 78663.3, 0.00964863/step Wall: 78663.3, 0.00964863/step, 8.55512 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46808000 1902.4755 10530.6756 6913.0963 78.6136 -81463.8917 557.2121 0.0000 0.0000 24449.3020 -37032.5166 310.7049 -61481.8186 -36848.8918 311.5332 577.9598 579.4024 349973.3982 2.7673 2.7734 PRESSURE: 46808500 260.821 110.149 134.826 110.149 -1.44444 16.8122 134.826 16.8122 68.4602 GPRESSURE: 46808500 286.898 126.492 281.627 224.921 -45.1502 -121.562 -28.4958 82.5519 118.015 PRESSAVG: 46808500 -25.2112 67.8121 23.6434 67.8121 40.0717 1.40482 23.6434 1.40482 -11.5563 GPRESSAVG: 46808500 -25.0519 67.78 24.4285 70.3515 41.0985 0.593442 22.8419 0.894792 -11.5554 TIMING: 46808500 CPU: 78668.1, 0.00966027/step Wall: 78668.1, 0.00966027/step, 8.5641 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46808500 1916.0218 10450.0476 6920.9576 95.8702 -81249.6803 441.0014 0.0000 0.0000 24501.2593 -36924.5224 311.3652 -61425.7817 -36743.3145 310.9038 109.2790 119.9210 351249.7543 1.1014 1.4971 LDB: ============= START OF LOAD BALANCING ============== 78674.2 LDB: ============== END OF LOAD BALANCING =============== 78674.2 LDB: =============== DONE WITH MIGRATION ================ 78674.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78674.5 LDB: Largest compute 2503 load 0.043595 is 13.2% of average load 0.329087 LDB: Average compute 0.012518 is 3.8% of average load 0.329087 LDB: TIME 78674.5 LOAD: AVG 0.329087 MAX 0.354801 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78674.5 LOAD: AVG 0.329087 MAX 0.354801 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78674.5 LOAD: AVG 0.329087 MAX 0.347684 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78674.6 LDB: =============== DONE WITH MIGRATION ================ 78674.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46809000 -298.74 157.93 -564.172 157.93 -338.137 -131.613 -564.172 -131.613 -492.186 GPRESSURE: 46809000 -450.967 139.129 -538.21 123.308 -210.982 -119.687 -306.291 -180.953 -410.488 PRESSAVG: 46809000 -27.5189 -46.2776 3.09012 -46.2776 -10.0811 -6.25463 3.09012 -6.25463 1.62152 GPRESSAVG: 46809000 -27.3613 -46.367 3.85612 -47.2856 -9.72243 -5.05485 1.52266 -6.02756 0.158596 TIMING: 46809000 CPU: 78672.9, 0.00961579/step Wall: 78672.9, 0.00961579/step, 8.52333 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46809000 1915.9520 10475.5973 6840.1050 88.5360 -81566.2425 630.4694 0.0000 0.0000 24498.1314 -37117.4514 311.3254 -61615.5828 -36945.8962 310.7188 -376.3544 -357.4790 349577.2577 -11.9928 -12.3084 PRESSURE: 46809500 116.655 -115.154 100.055 -115.154 573.139 -278.012 100.055 -278.012 404.478 GPRESSURE: 46809500 192.976 -60.426 41.1527 -24.352 550.644 -408.699 -69.329 -446.947 431.23 PRESSAVG: 46809500 76.5441 50.6504 -40.169 50.6504 -79.2858 -14.9205 -40.169 -14.9205 6.47512 GPRESSAVG: 46809500 76.0637 49.2968 -40.4519 51.8556 -79.6865 -17.0806 -39.5877 -17.758 6.55021 TIMING: 46809500 CPU: 78677.7, 0.00958476/step Wall: 78677.7, 0.00958476/step, 8.4945 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46809500 1911.2771 10454.3378 6933.0458 93.5831 -81441.4832 662.6453 0.0000 0.0000 24514.5443 -36872.0498 311.5340 -61386.5941 -36689.9311 311.1466 364.7571 391.6166 349691.6350 1.2445 0.9758 PRESSURE: 46810000 156.515 211.312 -247.836 211.312 -505.886 -169.461 -247.836 -169.461 -249.757 GPRESSURE: 46810000 -3.99467 -20.4274 -35.856 90.945 -463.038 -259.677 -267.541 -97.1561 -89.7703 PRESSAVG: 46810000 14.3872 -25.9556 8.16656 -25.9556 54.9952 18.5702 8.16656 18.5702 28.0089 GPRESSAVG: 46810000 14.3005 -26.2767 8.31173 -27.1764 55.6517 18.7381 4.69501 20.2094 28.7373 TIMING: 46810000 CPU: 78682.6, 0.00969865/step Wall: 78682.6, 0.00969865/step, 8.59408 hours remaining, 3951.871094 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: 46810000 1919.3303 10499.5588 6903.8656 95.4248 -81434.7740 534.5720 0.0000 0.0000 24557.0866 -36924.9359 312.0747 -61482.0224 -36744.1639 311.6199 -199.7093 -185.6010 349843.5419 32.4638 32.8965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46810000 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: 46810500 -105.489 18.724 90.2726 18.724 -166.238 -47.0907 90.2726 -47.0907 226.189 GPRESSURE: 46810500 184.135 -170.833 276.587 268.712 -298.292 -81.2839 89.356 -18.0609 153.356 PRESSAVG: 46810500 9.67629 40.7185 7.32457 40.7185 -6.75899 0.748156 7.32457 0.748156 23.8843 GPRESSAVG: 46810500 9.44121 41.7729 5.03687 40.9034 -6.55505 0.573069 9.40656 -0.890808 21.8844 TIMING: 46810500 CPU: 78687.4, 0.00964747/step Wall: 78687.4, 0.00964747/step, 8.54739 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46810500 1991.4433 10363.6343 6885.3293 97.4981 -81821.5110 752.7515 0.0000 0.0000 24579.7568 -37151.0977 312.3627 -61730.8545 -36963.3421 310.6861 -15.1795 13.0665 350189.3450 8.9339 8.2569 LDB: ============= START OF LOAD BALANCING ============== 78689.6 LDB: ============== END OF LOAD BALANCING =============== 78689.6 LDB: =============== DONE WITH MIGRATION ================ 78689.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78690 LDB: Largest compute 2528 load 0.042692 is 12.9% of average load 0.329772 LDB: Average compute 0.012454 is 3.8% of average load 0.329772 LDB: TIME 78690 LOAD: AVG 0.329772 MAX 0.3553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78690 LOAD: AVG 0.329772 MAX 0.3553 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78690 LOAD: AVG 0.329772 MAX 0.348282 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78690 LDB: =============== DONE WITH MIGRATION ================ 78690 Info: useSync: 1 useProxySync: 0 PRESSURE: 46811000 88.85 122.896 116.926 122.896 -341.97 347.039 116.926 347.039 -137.072 GPRESSURE: 46811000 9.86988 80.9129 18.4787 -37.7892 -339.92 294.913 -20.4659 253.845 2.57189 PRESSAVG: 46811000 48.6151 -11.1171 -5.94938 -11.1171 -53.3603 -1.96038 -5.94938 -1.96038 -22.6147 GPRESSAVG: 46811000 47.4405 -12.277 -5.69372 -10.5118 -55.0568 -1.75167 -8.77649 -1.73169 -23.0696 TIMING: 46811000 CPU: 78692.3, 0.0097238/step Wall: 78692.3, 0.0097238/step, 8.61367 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46811000 1884.4713 10363.5903 6941.2225 88.5663 -81266.4999 491.2330 0.0000 0.0000 24218.6967 -37278.7198 307.7743 -61497.4165 -37104.5016 309.5019 -130.0641 -109.1593 349433.3634 -9.1200 -10.2286 PRESSURE: 46811500 679.06 177.336 149.797 177.336 552.539 366.344 149.797 366.344 125.029 GPRESSURE: 46811500 629.016 8.67218 173.23 406.016 572.562 494.265 15.0118 206.567 218.563 PRESSAVG: 46811500 9.11007 46.6466 6.63624 46.6466 5.72107 -24.0703 6.63624 -24.0703 19.7964 GPRESSAVG: 46811500 7.809 46.9919 6.32302 46.5516 6.8886 -23.9779 6.11458 -24.2069 19.126 TIMING: 46811500 CPU: 78697.1, 0.00964056/step Wall: 78697.1, 0.00964056/step, 8.53859 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46811500 1899.7747 10317.6285 6837.5718 91.6948 -81761.7947 849.3430 0.0000 0.0000 24478.2627 -37287.5192 311.0729 -61765.7819 -37103.2890 309.2811 452.2094 473.3805 349420.5474 11.5425 11.2745 PRESSURE: 46812000 -256.843 -123.652 416.92 -123.652 292.473 41.7616 416.92 41.7616 101.869 GPRESSURE: 46812000 16.0734 -48.2316 192.073 -134.885 180.484 -70.2894 474.919 70.4285 25.8107 PRESSAVG: 46812000 5.47208 49.5565 -0.154305 49.5565 -1.53953 3.5316 -0.154305 3.5316 -12.6046 GPRESSAVG: 46812000 5.26906 49.7226 0.457763 47.3706 -0.840173 4.27422 -0.431912 4.17436 -12.9181 TIMING: 46812000 CPU: 78701.9, 0.00969292/step Wall: 78701.9, 0.00969292/step, 8.58362 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46812000 1863.6463 10437.4165 6926.1035 75.7663 -81393.5414 470.7460 0.0000 0.0000 24210.9200 -37408.9429 307.6755 -61619.8629 -37233.5212 308.4202 45.8330 74.1227 349167.9911 -2.8907 -2.8297 LDB: ============= START OF LOAD BALANCING ============== 78705.1 LDB: ============== END OF LOAD BALANCING =============== 78705.1 LDB: =============== DONE WITH MIGRATION ================ 78705.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78705.5 LDB: Largest compute 2503 load 0.045756 is 13.9% of average load 0.328935 LDB: Average compute 0.012435 is 3.8% of average load 0.328935 LDB: TIME 78705.5 LOAD: AVG 0.328935 MAX 0.359589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78705.5 LOAD: AVG 0.328935 MAX 0.359589 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78705.5 LOAD: AVG 0.328935 MAX 0.347733 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78705.5 LDB: =============== DONE WITH MIGRATION ================ 78705.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46812500 20.2724 -139.399 102.321 -139.399 -110.176 -252.372 102.321 -252.372 99.7733 GPRESSURE: 46812500 48.7683 -178.069 34.1093 -230.937 41.1081 -105.754 183.199 -457.68 7.6357 PRESSAVG: 46812500 -57.7839 41.7178 21.6896 41.7178 60.2864 -58.5189 21.6896 -58.5189 -18.3539 GPRESSAVG: 46812500 -57.0078 40.2979 22.736 43.9378 60.1073 -59.2136 19.9449 -58.1155 -19.7736 TIMING: 46812500 CPU: 78706.8, 0.00967929/step Wall: 78706.8, 0.00967929/step, 8.57021 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46812500 1919.0793 10364.2329 6892.2736 87.3551 -81662.1048 661.8074 0.0000 0.0000 24307.0916 -37430.2649 308.8977 -61737.3564 -37258.6660 308.3974 3.2900 32.5040 348637.8609 -5.2838 -5.5581 PRESSURE: 46813000 157.417 -63.5612 439.373 -63.5612 -72.0049 109.841 439.373 109.841 -215.248 GPRESSURE: 46813000 152.163 -148.829 327.23 98.9719 19.7335 -109.717 294.294 -9.37781 -279.024 PRESSAVG: 46813000 -55.7839 36.4776 2.55378 36.4776 31.7858 -48.4032 2.55378 -48.4032 -14.2673 GPRESSAVG: 46813000 -54.9195 37.886 2.31709 36.7521 30.3588 -51.4636 1.5378 -48.8154 -14.801 TIMING: 46813000 CPU: 78711.6, 0.00962927/step Wall: 78711.6, 0.00962927/step, 8.52458 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46813000 1938.9730 10367.1770 6969.7097 85.1607 -81773.8380 780.0836 0.0000 0.0000 24252.9289 -37379.8052 308.2094 -61632.7340 -37213.8019 308.9034 -43.2787 -35.7092 348062.5116 -12.7551 -13.1206 PRESSURE: 46813500 473.361 51.0663 -205.766 51.0663 -200.175 -49.817 -205.766 -49.817 -76.035 GPRESSURE: 46813500 321.4 63.8463 -173.779 -212.23 -124.162 9.42186 -95.5496 -185.898 45.1617 PRESSAVG: 46813500 8.89979 41.0985 -52.2756 41.0985 -1.90864 -95.331 -52.2756 -95.331 11.2146 GPRESSAVG: 46813500 9.19166 40.4481 -52.5913 41.0859 -2.35008 -96.4239 -50.0327 -94.9837 10.9782 TIMING: 46813500 CPU: 78716.4, 0.00965912/step Wall: 78716.4, 0.00965912/step, 8.54967 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46813500 1893.4540 10330.4858 6888.4004 95.1932 -81663.0403 665.4097 0.0000 0.0000 24336.7141 -37453.3832 309.2741 -61790.0972 -37269.7310 308.6277 65.7169 80.7996 348528.6728 6.0686 5.9399 LDB: ============= START OF LOAD BALANCING ============== 78720.6 LDB: ============== END OF LOAD BALANCING =============== 78720.6 LDB: =============== DONE WITH MIGRATION ================ 78720.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78721 LDB: Largest compute 2527 load 0.043010 is 13.1% of average load 0.328480 LDB: Average compute 0.012453 is 3.8% of average load 0.328480 LDB: TIME 78721 LOAD: AVG 0.32848 MAX 0.35541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78721 LOAD: AVG 0.32848 MAX 0.35541 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78721 LOAD: AVG 0.32848 MAX 0.347136 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78721 LDB: =============== DONE WITH MIGRATION ================ 78721 Info: useSync: 1 useProxySync: 0 PRESSURE: 46814000 73.1832 300.946 327.21 300.946 -397.366 201.67 327.21 201.67 117.934 GPRESSURE: 46814000 30.9778 316.639 206.286 179.185 -319.127 135.116 253.998 196.896 91.8298 PRESSAVG: 46814000 10.3643 15.2121 -9.64065 15.2121 -28.3845 8.42982 -9.64065 8.42982 5.90063 GPRESSAVG: 46814000 9.29925 12.9798 -8.49403 16.2518 -28.6711 7.76298 -11.0674 8.33819 5.67445 TIMING: 46814000 CPU: 78721.3, 0.00974556/step Wall: 78721.3, 0.00974556/step, 8.62482 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46814000 1904.7131 10566.4967 6934.0194 102.9198 -81832.4852 605.4724 0.0000 0.0000 24433.4202 -37285.4436 310.5031 -61718.8638 -37101.6003 308.3207 -68.7496 -65.4399 348928.3501 -4.0399 -4.5658 PRESSURE: 46814500 40.7471 18.4842 -251.315 18.4842 69.8793 81.1879 -251.315 81.1879 567.41 GPRESSURE: 46814500 33.9716 104.435 -340.502 168.608 -17.6013 -13.1051 -187.303 290.384 701.904 PRESSAVG: 46814500 52.7553 55.0402 -14.5083 55.0402 -35.4977 19.3228 -14.5083 19.3228 5.74482 GPRESSAVG: 46814500 52.0852 55.2814 -13.5652 52.973 -35.907 18.2763 -13.1429 21.0384 6.7962 TIMING: 46814500 CPU: 78726.2, 0.00971722/step Wall: 78726.2, 0.00971721/step, 8.59838 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46814500 1900.8433 10573.1852 6932.5174 85.5109 -81538.6372 430.2741 0.0000 0.0000 24610.1859 -37006.1204 312.7494 -61616.3063 -36830.6863 310.8182 226.0123 239.4248 349572.5786 7.6675 7.6581 PRESSURE: 46815000 -285.753 -205.064 211.092 -205.064 -302.676 -116.399 211.092 -116.399 -434.205 GPRESSURE: 46815000 -345.489 -183.352 132.197 -250.336 -251.8 -120.033 116.079 38.3587 -382.518 PRESSAVG: 46815000 26.34 -7.21041 -50.0756 -7.21041 -8.04891 35.7554 -50.0756 35.7554 7.69489 GPRESSAVG: 46815000 27.2418 -7.75479 -51.0204 -6.59239 -8.91629 38.6788 -51.3424 35.8645 7.42095 TIMING: 46815000 CPU: 78731, 0.00969757/step Wall: 78731, 0.00969757/step, 8.57966 hours remaining, 3951.871094 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: 46815000 1867.7298 10454.0049 6923.6305 99.4757 -81438.8970 424.6958 0.0000 0.0000 24479.5338 -37189.8265 311.0891 -61669.3603 -37010.5802 311.1360 -340.8779 -326.6024 350375.4159 8.6620 8.5821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46815000 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 LDB: ============= START OF LOAD BALANCING ============== 78736.1 LDB: ============== END OF LOAD BALANCING =============== 78736.1 LDB: =============== DONE WITH MIGRATION ================ 78736.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78736.5 LDB: Largest compute 2527 load 0.044065 is 13.4% of average load 0.329240 LDB: Average compute 0.012462 is 3.8% of average load 0.329240 LDB: TIME 78736.5 LOAD: AVG 0.32924 MAX 0.352935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78736.5 LOAD: AVG 0.32924 MAX 0.352935 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78736.5 LOAD: AVG 0.32924 MAX 0.348609 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78736.5 LDB: =============== DONE WITH MIGRATION ================ 78736.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46815500 -498.641 233.624 -54.2921 233.624 551.557 -135.133 -54.2921 -135.133 -448.704 GPRESSURE: 46815500 -354.18 285.473 -86.3449 303.381 431.137 -170.599 -121.482 -106.914 -417.539 PRESSAVG: 46815500 -3.90116 21.4116 16.0818 21.4116 -0.206126 -16.0682 16.0818 -16.0682 -13.307 GPRESSAVG: 46815500 -4.3024 19.9293 16.7574 20.4393 0.0139318 -14.3166 15.3889 -15.4636 -13.7957 TIMING: 46815500 CPU: 78735.9, 0.00971267/step Wall: 78735.9, 0.00971267/step, 8.59167 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46815500 1888.1857 10509.8897 6843.4826 88.9943 -81417.3551 689.3840 0.0000 0.0000 24405.3959 -36992.0229 310.1469 -61397.4188 -36818.3443 310.3879 -131.9293 -113.5272 350937.2046 -5.8047 -6.0281 PRESSURE: 46816000 275.465 -335.295 128.869 -335.295 641.22 157.929 128.869 157.929 -128.033 GPRESSURE: 46816000 160.33 -201.428 120.155 -200.624 702.472 121.884 26.7076 201.708 -34.3664 PRESSAVG: 46816000 -66.308 -5.29517 23.8588 -5.29517 -0.201529 15.9657 23.8588 15.9657 -22.5045 GPRESSAVG: 46816000 -67.5835 -4.22988 23.1169 -5.11426 -1.37201 13.3035 26.0685 14.5091 -20.6365 TIMING: 46816000 CPU: 78740.7, 0.009689/step Wall: 78740.7, 0.009689/step, 8.56938 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46816000 1882.8776 10443.4716 6942.6801 89.9514 -81514.4576 610.3270 0.0000 0.0000 24552.8644 -36992.2855 312.0210 -61545.1499 -36820.2414 310.8711 262.8840 276.1452 349993.5818 -29.6713 -29.8640 PRESSURE: 46816500 -159.013 -319.15 -111.198 -319.15 -195.726 -116.096 -111.198 -116.096 151.714 GPRESSURE: 46816500 -56.3994 -267.021 -151.942 -140.361 -213.622 -69.9448 -234.42 -38.6331 78.1835 PRESSAVG: 46816500 -24.4017 14.2026 7.92823 14.2026 38.1081 10.6835 7.92823 10.6835 -6.26933 GPRESSAVG: 46816500 -23.2744 14.9604 7.60752 14.914 36.5965 12.4045 8.14794 9.07576 -6.73803 TIMING: 46816500 CPU: 78745.6, 0.00972381/step Wall: 78745.6, 0.00972381/step, 8.59882 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46816500 1950.4915 10551.5253 6922.1294 100.0890 -81178.9157 468.7088 0.0000 0.0000 24429.3829 -36756.5888 310.4518 -61185.9718 -36579.6784 311.7781 -67.6750 -63.9461 350285.8711 2.4790 2.1947 LDB: ============= START OF LOAD BALANCING ============== 78751.6 LDB: ============== END OF LOAD BALANCING =============== 78751.6 LDB: =============== DONE WITH MIGRATION ================ 78751.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78752 LDB: Largest compute 2504 load 0.043202 is 13.1% of average load 0.330584 LDB: Average compute 0.012438 is 3.8% of average load 0.330584 LDB: TIME 78752 LOAD: AVG 0.330584 MAX 0.351964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78752 LOAD: AVG 0.330584 MAX 0.351964 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78752 LOAD: AVG 0.330584 MAX 0.348929 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78752 LDB: =============== DONE WITH MIGRATION ================ 78752 Info: useSync: 1 useProxySync: 0 PRESSURE: 46817000 740.657 234.9 -261.64 234.9 -74.0325 125.763 -261.64 125.763 765.429 GPRESSURE: 46817000 744.233 163.157 -358.235 305.875 -99.4245 19.2701 -337.228 340.753 824.175 PRESSAVG: 46817000 6.94517 27.9867 32.7422 27.9867 -56.3824 16.3256 32.7422 16.3256 5.64179 GPRESSAVG: 46817000 7.39493 29.0439 32.9438 29.8055 -57.2763 16.3974 32.901 18.5657 6.04605 TIMING: 46817000 CPU: 78750.4, 0.00972632/step Wall: 78750.4, 0.00972632/step, 8.59969 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46817000 1889.5929 10541.3120 6958.5151 83.4426 -81501.3862 664.6457 0.0000 0.0000 24511.0587 -36852.8190 311.4897 -61363.8777 -36676.3658 311.5734 477.3510 489.6610 350457.0203 -14.5985 -14.6118 PRESSURE: 46817500 74.839 37.5729 -44.9433 37.5729 -29.5061 -279.041 -44.9433 -279.041 -201.904 GPRESSURE: 46817500 57.0822 -131.503 -9.92932 32.1342 -95.3976 -178.426 -200.094 -12.6783 -135.517 PRESSAVG: 46817500 41.8579 64.0765 -61.0404 64.0765 -52.1174 -25.6008 -61.0404 -25.6008 -6.2133 GPRESSAVG: 46817500 43.4215 64.6444 -61.8074 63.038 -53.7118 -24.5487 -60.7302 -25.4963 -4.50501 TIMING: 46817500 CPU: 78755.3, 0.00977693/step Wall: 78755.3, 0.00977693/step, 8.64308 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46817500 1858.3425 10388.2426 6910.1100 94.4209 -81547.5859 608.5436 0.0000 0.0000 24411.0724 -37276.8540 310.2191 -61687.9263 -37102.4782 310.9028 -52.1905 -57.9442 349526.6978 -5.4909 -4.9318 PRESSURE: 46818000 -381.436 62.1538 -74.0675 62.1538 -560.586 430.909 -74.0675 430.909 -152.45 GPRESSURE: 46818000 -355.162 66.5392 -93.5594 69.3502 -591.41 293.17 70.7973 599.62 -160.954 PRESSAVG: 46818000 -1.81665 69.1424 -1.49537 69.1424 -8.86673 0.374993 -1.49537 0.374993 14.3671 GPRESSAVG: 46818000 -2.97392 67.5219 -1.9448 70.4783 -7.60331 -0.808543 -0.991273 -0.394264 13.3497 TIMING: 46818000 CPU: 78760.2, 0.00977977/step Wall: 78760.2, 0.00977977/step, 8.64423 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46818000 1935.2418 10500.4645 6866.7372 91.2512 -81214.1554 439.0549 0.0000 0.0000 24394.0688 -36987.3371 310.0030 -61381.4059 -36818.8887 309.9815 -364.8242 -369.1750 350902.1712 1.2279 0.9242 PRESSURE: 46818500 -259.566 216.679 -130.08 216.679 235.204 295.417 -130.08 295.417 434.689 GPRESSURE: 46818500 -139.099 158.861 -143.645 47.8338 253.661 234.854 -233.116 392.485 372.218 PRESSAVG: 46818500 -10.9202 26.7535 70.4779 26.7535 48.3603 13.5394 70.4779 13.5394 26.0035 GPRESSAVG: 46818500 -10.815 27.4028 71.0263 24.9234 48.204 14.2898 69.4309 14.3315 25.8037 TIMING: 46818500 CPU: 78765.1, 0.0097973/step Wall: 78765.1, 0.0097973/step, 8.65836 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46818500 1954.4146 10569.1878 6942.0969 91.9449 -81321.1000 667.4500 0.0000 0.0000 24337.8216 -36758.1841 309.2882 -61096.0058 -36584.8228 311.5843 136.7756 162.2600 350600.4411 21.1478 21.0642 LDB: ============= START OF LOAD BALANCING ============== 78767.3 LDB: ============== END OF LOAD BALANCING =============== 78767.3 LDB: =============== DONE WITH MIGRATION ================ 78767.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78767.7 LDB: Largest compute 2504 load 0.046183 is 14.0% of average load 0.330374 LDB: Average compute 0.012454 is 3.8% of average load 0.330374 LDB: TIME 78767.7 LOAD: AVG 0.330374 MAX 0.354234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78767.7 LOAD: AVG 0.330374 MAX 0.354234 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78767.7 LOAD: AVG 0.330374 MAX 0.349856 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78767.7 LDB: =============== DONE WITH MIGRATION ================ 78767.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46819000 495.065 72.4634 -226.336 72.4634 -159.838 -44.2782 -226.336 -44.2782 80.716 GPRESSURE: 46819000 361.543 87.0537 -32.5771 11.9409 -14.149 -31.7051 -139.802 2.76246 138.101 PRESSAVG: 46819000 -7.15491 -20.0763 -4.47804 -20.0763 -29.2062 57.3929 -4.47804 57.3929 -5.12369 GPRESSAVG: 46819000 -7.78691 -18.7893 -2.96894 -18.4782 -29.6639 56.7893 -5.38989 57.1323 -5.1895 TIMING: 46819000 CPU: 78770, 0.00980769/step Wall: 78770, 0.00980769/step, 8.66618 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46819000 1922.7816 10508.9811 6899.0261 90.4764 -81206.1425 465.3122 0.0000 0.0000 24217.3917 -37102.1735 307.7578 -61319.5652 -36930.0085 311.1803 138.6476 161.8317 348631.8240 -13.8283 -14.2134 PRESSURE: 46819500 -283.916 82.4187 -219.073 82.4187 -56.9514 10.3104 -219.073 10.3104 -1.44377 GPRESSURE: 46819500 -272.586 342.615 -118.102 12.9383 107.879 -6.35636 -373.574 -64.9483 -48.7654 PRESSAVG: 46819500 42.4546 38.8633 -39.0032 38.8633 -34.7315 11.9917 -39.0032 11.9917 25.8327 GPRESSAVG: 46819500 42.0298 36.3839 -38.1903 40.0683 -35.1771 13.0657 -38.4726 13.6428 24.2098 TIMING: 46819500 CPU: 78774.9, 0.00982021/step Wall: 78774.9, 0.00982021/step, 8.67588 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46819500 1888.8883 10467.0977 6958.0870 94.8608 -81229.7706 397.6929 0.0000 0.0000 24306.6180 -37116.5259 308.8917 -61423.1439 -36950.9685 309.5038 -114.1036 -71.1575 350255.7208 11.1853 10.3542 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 96.1896 35.2796 -31.571 35.2796 75.0604 143.05 -31.571 143.05 -187.972 GPRESSURE: 46820000 171.714 59.5182 -106.309 31.064 83.0138 -80.107 -156.41 201.08 -212.42 PRESSAVG: 46820000 15.7536 39.2612 21.3414 39.2612 -40.6807 3.71896 21.3414 3.71896 15.9569 GPRESSAVG: 46820000 14.4797 41.5203 21.2563 39.7205 -40.3243 0.647032 22.9557 1.62028 15.9477 TIMING: 46820000 CPU: 78779.8, 0.00974513/step Wall: 78779.8, 0.00974513/step, 8.6082 hours remaining, 3951.871094 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: 46820000 1811.3843 10531.9105 6915.2596 88.0899 -81167.0657 399.8948 0.0000 0.0000 24223.4794 -37197.0473 307.8351 -61420.5267 -37021.2535 309.4750 -5.5740 14.1027 349445.2888 -2.9901 -3.2989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46820000 LDB: ============= START OF LOAD BALANCING ============== 78783 LDB: ============== END OF LOAD BALANCING =============== 78783 LDB: =============== DONE WITH MIGRATION ================ 78783 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78783.4 LDB: Largest compute 2745 load 0.044881 is 13.6% of average load 0.329795 LDB: Average compute 0.012485 is 3.8% of average load 0.329795 LDB: TIME 78783.4 LOAD: AVG 0.329795 MAX 0.351613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78783.4 LOAD: AVG 0.329795 MAX 0.351613 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78783.4 LOAD: AVG 0.329795 MAX 0.349072 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78783.4 LDB: =============== DONE WITH MIGRATION ================ 78783.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46820500 216.975 5.10471 -69.7777 5.10471 -304.288 154.567 -69.7777 154.567 -8.04085 GPRESSURE: 46820500 189.994 -61.9011 -101.765 -52.107 -135.453 156.807 -101.044 19.9405 -152.628 PRESSAVG: 46820500 30.4642 61.1878 -63.6854 61.1878 -22.3689 -4.3687 -63.6854 -4.3687 11.4107 GPRESSAVG: 46820500 31.335 60.0844 -63.6991 62.7864 -19.5212 -3.98495 -64.5482 -5.2037 9.99508 TIMING: 46820500 CPU: 78784.7, 0.00977728/step Wall: 78784.7, 0.00977728/step, 8.63524 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46820500 1917.3404 10472.9955 6888.5390 95.5581 -81352.8413 712.2623 0.0000 0.0000 24288.2711 -36977.8749 308.6585 -61266.1460 -36802.2449 310.8719 -31.7845 -32.6958 350853.8987 6.5020 7.2696 PRESSURE: 46821000 290.409 -219.648 293.05 -219.648 -186.37 -218.125 293.05 -218.125 -301.191 GPRESSURE: 46821000 285.486 -313.796 253.561 -157.09 -216.915 -199.638 149.904 -158.897 -242.363 PRESSAVG: 46821000 54.4661 12.1976 34.0173 12.1976 -52.7488 5.14162 34.0173 5.14162 -14.3043 GPRESSAVG: 46821000 53.8505 13.4318 36.0299 12.1904 -55.341 6.88029 32.6177 4.7883 -13.1816 TIMING: 46821000 CPU: 78789.5, 0.00969255/step Wall: 78789.5, 0.00969255/step, 8.55906 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46821000 1923.5744 10440.7606 6930.0349 99.2177 -81265.1697 428.3005 0.0000 0.0000 24370.3557 -37072.9259 309.7017 -61443.2815 -36890.3886 310.2266 -65.7173 -57.9307 350225.2620 -4.1957 -4.8907 PRESSURE: 46821500 15.5025 230.453 -284.619 230.453 326.292 -49.92 -284.619 -49.92 -261.174 GPRESSURE: 46821500 252.661 256.726 -400.611 147.112 140.478 -93.7111 -242.779 156.461 -263.789 PRESSAVG: 46821500 14.019 45.0192 23.4729 45.0192 -23.945 -54.5967 23.4729 -54.5967 -0.139928 GPRESSAVG: 46821500 14.5531 45.587 23.5783 43.4322 -25.7217 -55.6288 22.9658 -54.7732 -0.354965 TIMING: 46821500 CPU: 78794.4, 0.00970809/step Wall: 78794.4, 0.00970809/step, 8.57143 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46821500 1870.2264 10406.8035 6940.3692 86.9137 -81399.2366 517.0647 0.0000 0.0000 24499.5864 -37078.2726 311.3439 -61577.8591 -36898.0831 310.3729 26.8734 43.1169 349278.0653 -3.3553 -3.8412 LDB: ============= START OF LOAD BALANCING ============== 78798.5 LDB: ============== END OF LOAD BALANCING =============== 78798.5 LDB: =============== DONE WITH MIGRATION ================ 78798.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78798.9 LDB: Largest compute 91 load 0.044113 is 13.3% of average load 0.331282 LDB: Average compute 0.012536 is 3.8% of average load 0.331282 LDB: TIME 78798.9 LOAD: AVG 0.331282 MAX 0.35507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78798.9 LOAD: AVG 0.331282 MAX 0.35507 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78798.9 LOAD: AVG 0.331282 MAX 0.350391 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78798.9 LDB: =============== DONE WITH MIGRATION ================ 78798.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46822000 55.5023 38.858 -6.07884 38.858 67.1754 -5.84598 -6.07884 -5.84598 6.75879 GPRESSURE: 46822000 -20.5063 146.672 30.6054 150.485 151.915 141.215 -39.6706 -115.928 2.26377 PRESSAVG: 46822000 4.45441 4.00688 8.43584 4.00688 -31.8056 -12.2012 8.43584 -12.2012 -4.54519 GPRESSAVG: 46822000 2.97223 1.58078 9.71551 5.54652 -31.8459 -11.6246 9.81628 -13.7941 -4.74087 TIMING: 46822000 CPU: 78799.3, 0.00975883/step Wall: 78799.3, 0.00975883/step, 8.61487 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46822000 1876.4236 10420.9948 6925.7898 88.7257 -81439.0707 505.9564 0.0000 0.0000 24349.4712 -37271.7092 309.4362 -61621.1804 -37086.8329 310.2321 43.1455 44.5575 350096.6180 -10.6321 -11.2049 PRESSURE: 46822500 56.704 51.0715 302.708 51.0715 125.478 58.0635 302.708 58.0635 -157.057 GPRESSURE: 46822500 135.805 172.023 193.703 178.264 97.1659 46.4716 296.634 16.1191 -107.017 PRESSAVG: 46822500 34.938 9.48565 22.4423 9.48565 -100.686 -6.55934 22.4423 -6.55935 -7.22618 GPRESSAVG: 46822500 35.0662 10.2968 22.8716 12.2478 -100.91 -7.51082 22.2286 -6.2694 -7.65437 TIMING: 46822500 CPU: 78804.1, 0.0097307/step Wall: 78804.1, 0.0097307/step, 8.5887 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46822500 1850.1526 10412.1104 6862.0623 77.6647 -81574.1561 514.2203 0.0000 0.0000 24234.3418 -37623.6040 307.9732 -61857.9458 -37444.5381 308.4542 8.3750 41.9847 350198.9600 -24.3249 -24.4995 PRESSURE: 46823000 569.771 -7.58308 51.4692 -7.58308 -174.944 15.3925 51.4692 15.3925 -290.876 GPRESSURE: 46823000 361.788 100.198 -99.6048 72.2386 -64.6548 87.5559 187.483 18.4268 -119.686 PRESSAVG: 46823000 64.9799 47.5453 -46.8858 47.5453 -7.01868 -0.248352 -46.8858 -0.248353 -5.28471 GPRESSAVG: 46823000 67.3034 48.7343 -47.0999 45.7612 -7.22018 -0.171919 -44.7745 -0.843815 -5.8806 TIMING: 46823000 CPU: 78809, 0.00968381/step Wall: 78809, 0.00968381/step, 8.54597 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46823000 1936.2863 10386.9906 6860.9459 95.7229 -81615.0130 673.0991 0.0000 0.0000 24380.4548 -37281.5134 309.8300 -61661.9682 -37109.7709 308.4955 34.6505 59.1490 350284.5708 17.5589 18.0675 LDB: ============= START OF LOAD BALANCING ============== 78814.1 LDB: ============== END OF LOAD BALANCING =============== 78814.1 LDB: =============== DONE WITH MIGRATION ================ 78814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78814.5 LDB: Largest compute 2504 load 0.050774 is 15.4% of average load 0.330015 LDB: Average compute 0.012425 is 3.8% of average load 0.330015 LDB: TIME 78814.5 LOAD: AVG 0.330015 MAX 0.351665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78814.5 LOAD: AVG 0.330015 MAX 0.351665 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78814.5 LOAD: AVG 0.330015 MAX 0.349613 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78814.5 LDB: =============== DONE WITH MIGRATION ================ 78814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46823500 510.548 429.773 179.846 429.773 285.806 353.897 179.846 353.897 -121.422 GPRESSURE: 46823500 545.55 365.716 -58.7264 411.194 225.206 238.942 380.864 460.838 -26.587 PRESSAVG: 46823500 34.7391 41.8593 -14.3515 41.8593 -27.0131 32.2193 -14.3515 32.2193 -4.75011 GPRESSAVG: 46823500 35.8808 44.1644 -14.7029 39.3561 -27.1354 31.4069 -14.9952 32.0582 -5.72154 TIMING: 46823500 CPU: 78813.8, 0.00971737/step Wall: 78813.8, 0.00971737/step, 8.57423 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46823500 1921.0435 10403.8253 6892.2019 82.6092 -81667.7628 850.4397 0.0000 0.0000 24559.7605 -36957.8827 312.1086 -61517.6432 -36782.2462 309.6396 224.9772 248.0561 350185.0866 0.9920 1.0080 PRESSURE: 46824000 50.989 402.506 272.409 402.506 -98.2757 138.097 272.409 138.097 -69.4146 GPRESSURE: 46824000 110.599 144.302 350.268 256.785 -149.922 174.112 340.728 66.8035 -40.4151 PRESSAVG: 46824000 57.4632 12.1692 -33.9282 12.1692 -65.0323 30.5241 -33.9282 30.5241 -22.0302 GPRESSAVG: 46824000 56.7466 9.60162 -33.9661 12.2228 -65.0811 30.2804 -33.4299 29.9301 -22.4596 TIMING: 46824000 CPU: 78818.7, 0.00973649/step Wall: 78818.7, 0.00973649/step, 8.58975 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46824000 1934.8750 10490.1672 6863.4049 87.3610 -81282.5349 572.6209 0.0000 0.0000 24420.4590 -36913.6469 310.3384 -61334.1059 -36736.3468 310.9121 -38.9004 -26.5795 350754.5128 -9.8664 -10.2647 PRESSURE: 46824500 40.8435 -19.7429 -59.8601 -19.7429 5.27081 231.183 -59.8601 231.183 61.2997 GPRESSURE: 46824500 183.341 81.0767 -71.7446 32.9056 69.6486 228.937 -244.978 242.13 -111.102 PRESSAVG: 46824500 47.4138 7.8931 29.3011 7.8931 -59.8877 80.1476 29.3011 80.1476 -23.1756 GPRESSAVG: 46824500 47.1963 11.8967 29.586 7.49738 -59.1699 79.8435 29.4686 82.4145 -22.6653 TIMING: 46824500 CPU: 78823.6, 0.00972852/step Wall: 78823.6, 0.00972852/step, 8.58137 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46824500 1938.3241 10553.4848 6926.6368 78.0608 -81636.1800 664.4243 0.0000 0.0000 24233.2732 -37241.9761 307.9596 -61475.2492 -37069.3796 309.5049 35.8047 47.2958 348898.1393 -11.8832 -11.5463 LDB: ============= START OF LOAD BALANCING ============== 78829.6 LDB: ============== END OF LOAD BALANCING =============== 78829.6 LDB: =============== DONE WITH MIGRATION ================ 78829.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78830 LDB: Largest compute 2958 load 0.042838 is 12.9% of average load 0.332131 LDB: Average compute 0.012525 is 3.8% of average load 0.332131 LDB: TIME 78830 LOAD: AVG 0.332131 MAX 0.355172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78830 LOAD: AVG 0.332131 MAX 0.355172 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78830 LOAD: AVG 0.332131 MAX 0.351759 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78830 LDB: =============== DONE WITH MIGRATION ================ 78830 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46825000 WRITING COORDINATES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46825000 210.053 -13.1874 142.281 -13.1874 20.7183 89.8508 142.281 89.8508 101.13 GPRESSURE: 46825000 311.465 -171.011 -70.1825 2.5369 66.1504 114.275 257.488 187.389 50.2762 PRESSAVG: 46825000 37.9099 46.4925 60.7768 46.4925 -26.9386 51.0118 60.7768 51.0118 35.4184 GPRESSAVG: 46825000 35.9826 45.7383 59.0369 46.7772 -27.413 50.236 60.7041 52.1138 33.6534 TIMING: 46825000 CPU: 78828.4, 0.00976052/step Wall: 78828.4, 0.00976052/step, 8.60823 hours remaining, 3951.871094 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: 46825000 1872.3675 10390.2889 6946.1501 74.1038 -81491.7796 657.8686 0.0000 0.0000 24558.0941 -36992.9068 312.0875 -61551.0009 -36815.5747 309.2310 110.6337 142.6306 348603.7892 15.4632 14.0743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46825000 PRESSURE: 46825500 -79.9223 -242.732 156.144 -242.732 94.7997 193.495 156.144 193.495 383.137 GPRESSURE: 46825500 -1.1049 -246.311 64.464 -171.518 135.208 218.993 229.542 111.225 309.117 PRESSAVG: 46825500 4.36029 26.2792 -18.0598 26.2792 -53.2356 35.7258 -18.0598 35.7258 -2.80147 GPRESSAVG: 46825500 4.30963 28.3073 -16.8954 24.9003 -52.0549 35.0712 -17.2495 35.5702 -2.52941 TIMING: 46825500 CPU: 78833.3, 0.00975058/step Wall: 78833.3, 0.00975057/step, 8.59811 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46825500 1871.0159 10489.3116 6969.4002 96.7926 -81438.8494 652.6954 0.0000 0.0000 24508.1198 -36851.5139 311.4524 -61359.6337 -36674.6202 310.4780 132.6714 147.7402 351413.0953 -17.2256 -16.7582 PRESSURE: 46826000 3.84752 41.9022 -100.517 41.9022 -631.463 85.1568 -100.517 85.1568 -179.399 GPRESSURE: 46826000 -131.15 58.3257 -23.6831 -44.7701 -389.39 78.8637 -135.843 24.2881 -209.749 PRESSAVG: 46826000 33.0057 23.1754 58.0608 23.1754 -6.94881 -23.602 58.0608 -23.602 -13.5653 GPRESSAVG: 46826000 33.3698 25.1376 57.1838 26.4517 -5.71742 -23.4311 56.3478 -25.6296 -13.95 TIMING: 46826000 CPU: 78838.2, 0.00973931/step Wall: 78838.2, 0.00973931/step, 8.58682 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46826000 1978.3247 10433.0880 6926.8182 90.8720 -81459.0493 493.1086 0.0000 0.0000 24440.7912 -37096.0466 310.5968 -61536.8378 -36917.0361 310.8737 -269.0049 -243.4297 351621.2430 4.1639 4.5675 PRESSURE: 46826500 -302.571 218.605 162.137 218.605 145.266 -124.861 162.137 -124.861 -37.6461 GPRESSURE: 46826500 -118.889 74.7866 233.249 140.31 134.403 -150.893 192.002 -132.301 -173.315 PRESSAVG: 46826500 -19.3113 58.2173 -0.941362 58.2173 1.72527 5.59594 -0.941362 5.59594 -23.4405 GPRESSAVG: 46826500 -18.3113 58.7933 1.77679 58.0163 1.05234 6.15053 -1.94973 5.59161 -23.789 TIMING: 46826500 CPU: 78843, 0.00970792/step Wall: 78843, 0.00970792/step, 8.5578 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46826500 1892.4169 10394.1230 6916.3127 89.0606 -81352.2018 616.2387 0.0000 0.0000 24356.4908 -37087.5589 309.5255 -61444.0498 -36905.2809 309.2070 -64.9834 -52.6004 350171.8754 -13.6755 -13.6827 LDB: ============= START OF LOAD BALANCING ============== 78845.2 LDB: ============== END OF LOAD BALANCING =============== 78845.2 LDB: =============== DONE WITH MIGRATION ================ 78845.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78845.6 LDB: Largest compute 2504 load 0.044076 is 13.3% of average load 0.331087 LDB: Average compute 0.012511 is 3.8% of average load 0.331087 LDB: TIME 78845.6 LOAD: AVG 0.331087 MAX 0.357285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78845.6 LOAD: AVG 0.331087 MAX 0.357285 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78845.6 LOAD: AVG 0.331087 MAX 0.350746 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78845.6 LDB: =============== DONE WITH MIGRATION ================ 78845.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46827000 242.732 -99.0554 191.086 -99.0554 -460.474 307.723 191.086 307.723 156.117 GPRESSURE: 46827000 301.9 -33.7256 209.596 -150.706 -508.835 225.321 141.721 148.336 223.492 PRESSAVG: 46827000 0.186803 36.2101 37.1619 36.2101 17.9219 18.3322 37.1619 18.3322 -17.1097 GPRESSAVG: 46827000 -0.344646 37.7222 37.5438 36.3289 17.6774 17.7669 38.697 19.1206 -17.7656 TIMING: 46827000 CPU: 78848, 0.00984059/step Wall: 78848, 0.00984059/step, 8.67339 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46827000 1895.6509 10373.3147 6913.5452 85.4158 -81378.5139 639.1710 0.0000 0.0000 24208.9738 -37262.4425 307.6508 -61471.4163 -37083.9722 309.3002 -20.5420 5.5190 351628.2662 0.3330 -0.1443 PRESSURE: 46827500 -541.343 -111.029 -39.4674 -111.029 -462.719 16.601 -39.4674 16.601 64.0784 GPRESSURE: 46827500 -468.325 -89.5035 66.4822 -159.073 -502.682 17.0358 -44.5317 72.5605 29.9625 PRESSAVG: 46827500 92.0485 23.9127 -11.9745 23.9127 -42.9858 -60.5654 -11.9745 -60.5654 -0.578406 GPRESSAVG: 46827500 92.492 20.3401 -10.1998 25.4741 -43.1119 -58.5581 -15.1481 -61.6263 0.0504504 TIMING: 46827500 CPU: 78852.8, 0.00976066/step Wall: 78852.8, 0.00976066/step, 8.60159 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46827500 1841.9803 10394.7680 6892.6267 94.6218 -81173.8205 454.5419 0.0000 0.0000 24162.9592 -37332.3226 307.0660 -61495.2818 -37145.6895 307.5330 -313.3277 -313.6815 351694.0768 16.1614 16.4769 PRESSURE: 46828000 -36.5797 -203.025 104.841 -203.025 -374.857 -213.86 104.841 -213.86 -174.78 GPRESSURE: 46828000 -57.572 -135.007 104.09 -244.093 -394.163 -322.974 191.7 -248.654 -120.338 PRESSAVG: 46828000 66.7893 -31.4992 21.1574 -31.4992 -48.2808 -0.0778198 21.1574 -0.0778197 -8.96967 GPRESSAVG: 46828000 65.4093 -29.906 19.3184 -34.874 -47.4772 -0.0259156 22.6819 0.986908 -8.25333 TIMING: 46828000 CPU: 78857.7, 0.00979751/step Wall: 78857.7, 0.00979751/step, 8.6327 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46828000 1885.3374 10550.1956 6913.2702 90.2725 -81587.0335 535.2136 0.0000 0.0000 24346.3257 -37266.4185 309.3963 -61612.7442 -37088.6922 308.8323 -195.4057 -190.6908 350172.4033 3.1796 3.2263 LDB: ============= START OF LOAD BALANCING ============== 78860.9 LDB: ============== END OF LOAD BALANCING =============== 78860.9 LDB: =============== DONE WITH MIGRATION ================ 78860.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78861.3 LDB: Largest compute 136 load 0.041739 is 12.7% of average load 0.328898 LDB: Average compute 0.012477 is 3.8% of average load 0.328898 LDB: TIME 78861.3 LOAD: AVG 0.328898 MAX 0.352326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78861.3 LOAD: AVG 0.328898 MAX 0.352326 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78861.3 LOAD: AVG 0.328898 MAX 0.34835 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78861.3 LDB: =============== DONE WITH MIGRATION ================ 78861.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46828500 -93.695 -118.129 312.932 -118.129 22.3431 200.338 312.932 200.338 255.668 GPRESSURE: 46828500 -1.65079 13.554 281.635 -56.7411 103.214 281.966 278.828 132.542 171.978 PRESSAVG: 46828500 38.0002 -14.7353 26.1533 -14.7353 -38.6957 -44.0621 26.1533 -44.0621 -9.36411 GPRESSAVG: 46828500 39.1541 -16.3729 27.4217 -12.7714 -37.3822 -43.6596 26.4821 -47.1958 -10.0096 TIMING: 46828500 CPU: 78862.6, 0.00978686/step Wall: 78862.6, 0.00978686/step, 8.62195 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46828500 1921.0946 10485.8283 6929.7096 85.6249 -81492.9798 788.4738 0.0000 0.0000 24260.9734 -37021.2752 308.3116 -61282.2486 -36847.3693 309.0328 61.4388 91.1803 351901.3160 -3.3532 -2.7459 PRESSURE: 46829000 412.808 64.8687 -437.215 64.8687 346.755 270.964 -437.215 270.964 385.351 GPRESSURE: 46829000 377.599 -16.9656 -462.837 120.794 488.823 131.294 -400.281 -38.289 258.517 PRESSAVG: 46829000 72.0894 -11.2935 0.896542 -11.2935 -28.0758 -13.0458 0.896542 -13.0458 29.8864 GPRESSAVG: 46829000 72.8056 -9.12822 0.453277 -11.1146 -27.241 -13.7887 1.13645 -14.173 29.557 TIMING: 46829000 CPU: 78867.5, 0.00974772/step Wall: 78867.5, 0.00974772/step, 8.58611 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46829000 1880.3566 10436.0612 6887.6993 89.3622 -81436.3201 671.0140 0.0000 0.0000 24563.3547 -36908.4723 312.1543 -61471.8269 -36727.2706 310.7455 381.6380 374.9794 349960.3983 24.6333 25.0405 PRESSURE: 46829500 -212.529 190.209 288.159 190.209 -295.354 -407.89 288.159 -407.89 -149.699 GPRESSURE: 46829500 -210.279 101.9 200.99 160.752 -262.536 -433.089 83.2063 -279.267 -164.37 PRESSAVG: 46829500 -6.26083 9.49172 -33.8096 9.49172 12.278 -65.5612 -33.8096 -65.5612 34.5824 GPRESSAVG: 46829500 -8.92769 8.81524 -34.4272 11.515 11.1285 -64.9178 -31.315 -66.1234 36.0967 TIMING: 46829500 CPU: 78872.4, 0.00976425/step Wall: 78872.4, 0.00976425/step, 8.59932 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46829500 1871.3633 10393.5716 6900.2228 88.6674 -81428.1539 659.8751 0.0000 0.0000 24456.7924 -37057.6613 310.8001 -61514.4537 -36876.1588 310.8557 -219.1941 -212.3951 350669.3323 13.5332 12.7658 LDB: ============= START OF LOAD BALANCING ============== 78876.5 LDB: ============== END OF LOAD BALANCING =============== 78876.5 LDB: =============== DONE WITH MIGRATION ================ 78876.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78876.9 LDB: Largest compute 2527 load 0.041570 is 12.6% of average load 0.330258 LDB: Average compute 0.012482 is 3.8% of average load 0.330258 LDB: TIME 78876.9 LOAD: AVG 0.330258 MAX 0.360339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78876.9 LOAD: AVG 0.330258 MAX 0.360339 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78876.9 LOAD: AVG 0.330258 MAX 0.349688 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78876.9 LDB: =============== DONE WITH MIGRATION ================ 78876.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46830000 WRITING COORDINATES TO RESTART FILE AT STEP 46830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46830000 225.85 -288.218 19.8102 -288.218 205.724 -46.4355 19.8102 -46.4355 -108.048 GPRESSURE: 46830000 332.029 -125.737 -94.299 -364.539 143.489 -48.268 7.14915 121.566 -80.7789 PRESSAVG: 46830000 26.7846 -14.0026 15.9165 -14.0026 -93.0272 -2.03689 15.9165 -2.03689 -7.67405 GPRESSAVG: 46830000 26.2584 -15.7326 15.4067 -13.7628 -93.8081 -2.11613 16.0575 -2.398 -8.49933 TIMING: 46830000 CPU: 78877.3, 0.0097972/step Wall: 78877.3, 0.0097972/step, 8.62698 hours remaining, 3951.871094 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: 46830000 1884.8116 10455.4557 6953.0080 93.2325 -81518.3285 599.9787 0.0000 0.0000 24328.1880 -37203.6541 309.1658 -61531.8421 -37027.3354 309.8268 107.8419 131.5800 349349.3768 -24.6389 -25.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46830000 PRESSURE: 46830500 7.52035 19.0194 -113.415 19.0194 -397.855 29.5437 -113.415 29.5437 0.94134 GPRESSURE: 46830500 -144.415 128.961 -223.218 -38.9179 -233.205 -56.7525 -158.03 11.7319 21.3887 PRESSAVG: 46830500 20.546 -59.0284 -56.0756 -59.0284 -68.4887 12.9024 -56.0756 12.9024 -4.67796 GPRESSAVG: 46830500 19.2514 -59.5686 -57.3171 -57.5238 -69.9669 11.7224 -57.0584 14.491 -4.64802 TIMING: 46830500 CPU: 78882.1, 0.00968533/step Wall: 78882.1, 0.00968534/step, 8.52713 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46830500 1888.4722 10273.0325 6949.4762 77.6058 -81397.7392 449.7016 0.0000 0.0000 24317.0208 -37442.4301 309.0239 -61759.4510 -37252.7128 309.8503 -129.7977 -118.7438 349896.7988 -17.5402 -18.4545 PRESSURE: 46831000 79.0001 -4.60486 -30.7603 -4.60486 -93.4858 -268.309 -30.7603 -268.309 -306.955 GPRESSURE: 46831000 69.878 218.541 -130.943 75.9746 -30.8226 -193.05 -140.112 -158.063 -287.516 PRESSAVG: 46831000 23.7084 -23.0602 -39.2635 -23.0602 -28.0535 -3.33128 -39.2635 -3.33128 14.7817 GPRESSAVG: 46831000 23.4609 -23.4877 -40.4045 -26.007 -26.2979 -4.04931 -40.2671 -2.41968 15.0586 TIMING: 46831000 CPU: 78887, 0.00971386/step Wall: 78887, 0.00971386/step, 8.55089 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46831000 1891.3771 10531.1530 6968.1332 97.9358 -81360.2791 485.9242 0.0000 0.0000 24312.4125 -37073.3434 308.9653 -61385.7558 -36903.3910 309.5627 -107.1468 -82.8204 348994.3382 3.4789 4.0739 LDB: ============= START OF LOAD BALANCING ============== 78892.1 LDB: ============== END OF LOAD BALANCING =============== 78892.1 LDB: =============== DONE WITH MIGRATION ================ 78892.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78892.5 LDB: Largest compute 2621 load 0.042463 is 12.9% of average load 0.328845 LDB: Average compute 0.012461 is 3.8% of average load 0.328845 LDB: TIME 78892.5 LOAD: AVG 0.328845 MAX 0.360162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78892.5 LOAD: AVG 0.328845 MAX 0.360162 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78892.5 LOAD: AVG 0.328845 MAX 0.347919 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78892.5 LDB: =============== DONE WITH MIGRATION ================ 78892.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46831500 455.711 -61.6553 461.717 -61.6553 -761.445 364.214 461.717 364.214 -42.8119 GPRESSURE: 46831500 526.287 -44.7024 431.272 -153.828 -637.096 338.516 409.174 127.64 -121.73 PRESSAVG: 46831500 -13.7265 -52.3384 -8.37376 -52.3384 11.9801 -26.3905 -8.37376 -26.3905 1.37383 GPRESSAVG: 46831500 -13.6519 -52.5798 -8.56209 -50.5915 12.4602 -25.9816 -10.1351 -26.4786 -0.374107 TIMING: 46831500 CPU: 78891.9, 0.00987924/step Wall: 78891.9, 0.00987924/step, 8.6951 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46831500 1926.3782 10382.9043 6895.4200 89.6514 -81252.6674 436.3559 0.0000 0.0000 24483.5454 -37038.4123 311.1401 -61521.9577 -36864.3647 309.1998 -116.1820 -77.5129 349747.6754 -0.1242 -0.5220 PRESSURE: 46832000 -189.986 143.165 -140.391 143.165 448.506 -134.679 -140.391 -134.679 29.3722 GPRESSURE: 46832000 -74.8103 245.652 -160.061 14.7093 478.122 -34.8935 67.4596 -84.6809 -13.6964 PRESSAVG: 46832000 -31.3362 -11.8586 12.6187 -11.8586 14.538 -37.3192 12.6187 -37.3192 -11.3605 GPRESSAVG: 46832000 -31.9109 -11.649 13.6624 -10.8388 13.6809 -35.7108 11.3391 -37.7275 -10.1753 TIMING: 46832000 CPU: 78896.8, 0.00973713/step Wall: 78896.8, 0.00973713/step, 8.56868 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46832000 1854.7035 10423.8854 6902.7915 84.7893 -81433.4717 714.9311 0.0000 0.0000 24503.9286 -36948.4422 311.3991 -61452.3708 -36769.8807 310.1243 95.9640 129.8719 349846.9916 -9.3862 -9.4684 PRESSURE: 46832500 -342.774 371.981 -15.8102 371.981 -145.148 218.772 -15.8102 218.772 46.7988 GPRESSURE: 46832500 -284.654 261.08 -58.6304 287.077 -205.728 125.274 -65.5891 303.678 54.0042 PRESSAVG: 46832500 -3.05749 10.4568 9.80394 10.4568 1.23726 -33.9003 9.80394 -33.9003 15.1596 GPRESSAVG: 46832500 -2.59953 12.0572 7.74394 12.6439 1.26618 -35.3212 12.4713 -32.3481 12.5704 TIMING: 46832500 CPU: 78901.7, 0.00974876/step Wall: 78901.7, 0.00974876/step, 8.57756 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46832500 1964.2779 10518.6412 6879.3800 82.0395 -81269.2444 464.4567 0.0000 0.0000 24508.2966 -36852.1526 311.4546 -61360.4492 -36669.4410 311.4832 -147.0410 -145.4594 351274.0563 4.4465 3.7457 LDB: ============= START OF LOAD BALANCING ============== 78907.8 LDB: ============== END OF LOAD BALANCING =============== 78907.8 LDB: =============== DONE WITH MIGRATION ================ 78907.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78908.1 LDB: Largest compute 2504 load 0.042084 is 12.7% of average load 0.330128 LDB: Average compute 0.012504 is 3.8% of average load 0.330128 LDB: TIME 78908.1 LOAD: AVG 0.330128 MAX 0.362047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78908.2 LOAD: AVG 0.330128 MAX 0.362047 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78908.2 LOAD: AVG 0.330128 MAX 0.349335 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78908.2 LDB: =============== DONE WITH MIGRATION ================ 78908.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46833000 119.069 -86.1162 -71.3411 -86.1162 -3.65016 106.196 -71.3411 106.196 -374.895 GPRESSURE: 46833000 128.559 -36.9729 -246.162 99.7763 -38.2279 183.677 -142.463 16.5381 -291.036 PRESSAVG: 46833000 -8.02707 19.9268 -26.3095 19.9268 -1.77349 -34.4409 -26.3095 -34.4409 -29.5196 GPRESSAVG: 46833000 -9.0689 19.9392 -27.1278 20.2302 -0.812514 -33.1923 -25.2151 -34.5223 -28.9987 TIMING: 46833000 CPU: 78906.6, 0.00977712/step Wall: 78906.6, 0.00977712/step, 8.60115 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46833000 1936.3084 10430.8136 6928.5428 91.1116 -81667.7704 650.2298 0.0000 0.0000 24321.7455 -37309.0187 309.0839 -61630.7642 -37135.5419 311.0228 -86.4922 -66.9017 350869.3433 -13.1067 -12.9600 PRESSURE: 46833500 119.017 204.567 -28.1064 204.567 -38.3468 65.3382 -28.1064 65.3382 81.2159 GPRESSURE: 46833500 152.377 150.596 -56.0753 148.927 64.1202 41.0354 26.4406 -69.8197 2.42155 PRESSAVG: 46833500 -53.9769 9.92013 17.7909 9.92013 -21.9229 15.7256 17.7909 15.7256 -0.547017 GPRESSAVG: 46833500 -54.0373 10.8311 18.319 10.2261 -23.118 15.9107 14.7672 14.7674 -0.855536 TIMING: 46833500 CPU: 78911.4, 0.00972494/step Wall: 78911.4, 0.00972494/step, 8.5539 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46833500 1909.7031 10485.7996 6915.0540 95.0110 -81432.8180 730.8043 0.0000 0.0000 24404.0505 -36892.3957 310.1298 -61296.4462 -36718.5390 310.1316 53.9622 72.9731 350480.9225 -25.4823 -26.0036 PRESSURE: 46834000 -77.584 -41.4341 -35.7559 -41.4341 251.102 141.683 -35.7559 141.683 544.515 GPRESSURE: 46834000 70.2657 -109.024 87.072 106.353 294.719 237.544 75.0297 28.7582 434.057 PRESSAVG: 46834000 -4.76966 -11.1753 3.36547 -11.1753 -1.27848 41.7131 3.36547 41.7131 15.4587 GPRESSAVG: 46834000 -4.96034 -11.829 3.97555 -8.78183 -2.36966 41.0331 3.79343 42.6986 14.4016 TIMING: 46834000 CPU: 78916.3, 0.00971529/step Wall: 78916.3, 0.00971529/step, 8.54406 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46834000 1869.8161 10400.3366 6961.4667 80.2720 -81474.6259 634.0050 0.0000 0.0000 24454.5536 -37074.1759 310.7716 -61528.7294 -36887.2966 311.8864 239.3442 266.3473 349525.0771 3.1369 2.3572 PRESSURE: 46834500 -144.982 495.523 103.003 495.523 -258.123 -64.5898 103.003 -64.5898 157.481 GPRESSURE: 46834500 52.7366 722.412 146.912 382.31 -269.192 -126.66 86.7975 215.112 17.044 PRESSAVG: 46834500 0.794643 -23.1296 37.9155 -23.1296 -70.5356 -39.2629 37.9155 -39.2629 -33.8311 GPRESSAVG: 46834500 -0.302723 -22.8593 37.1986 -24.7114 -73.0114 -38.6323 39.136 -38.9898 -32.7761 TIMING: 46834500 CPU: 78921.2, 0.00975422/step Wall: 78921.2, 0.00975422/step, 8.57694 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46834500 1889.5321 10290.7084 6958.0664 107.9628 -81348.1436 447.9402 0.0000 0.0000 24412.8229 -37241.1107 310.2413 -61653.9335 -37058.6420 310.2112 -81.8749 -66.4706 349923.7929 -34.5240 -35.3634 LDB: ============= START OF LOAD BALANCING ============== 78923.3 LDB: ============== END OF LOAD BALANCING =============== 78923.3 LDB: =============== DONE WITH MIGRATION ================ 78923.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78923.7 LDB: Largest compute 2780 load 0.042622 is 12.9% of average load 0.330176 LDB: Average compute 0.012464 is 3.8% of average load 0.330176 LDB: TIME 78923.7 LOAD: AVG 0.330176 MAX 0.354575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78923.7 LOAD: AVG 0.330176 MAX 0.354575 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78923.7 LOAD: AVG 0.330176 MAX 0.349597 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78923.7 LDB: =============== DONE WITH MIGRATION ================ 78923.7 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 -64.863 31.0699 58.9413 31.0699 118.148 61.1385 58.9413 61.1385 -433.944 GPRESSURE: 46835000 -217.236 9.6482 17.4141 70.7548 194.263 -119.447 352.894 147.774 -275.123 PRESSAVG: 46835000 -49.8222 -38.5069 -1.40101 -38.5069 37.1945 -8.16747 -1.40101 -8.16747 -8.9324 GPRESSAVG: 46835000 -50.104 -39.3148 -3.0883 -38.4076 41.8348 -6.93174 -3.01125 -7.84388 -9.22139 TIMING: 46835000 CPU: 78926, 0.00979091/step Wall: 78926, 0.00979091/step, 8.60785 hours remaining, 3951.871094 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: 46835000 1882.0064 10447.5468 6963.5091 91.1082 -81743.8672 664.7424 0.0000 0.0000 24364.9023 -37330.0520 309.6323 -61694.9544 -37147.7439 309.8514 -126.8860 -99.3653 349862.0661 -7.1867 -5.8302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46835000 PRESSURE: 46835500 533.336 -158.161 -201.772 -158.161 635.065 44.1146 -201.772 44.1146 153.63 GPRESSURE: 46835500 479.321 55.8529 -189.993 -339.113 663.05 30.1371 -70.1442 166.945 183.831 PRESSAVG: 46835500 -17.5456 -30.9183 40.949 -30.9183 31.2337 -51.0641 40.949 -51.0641 -6.23577 GPRESSAVG: 46835500 -17.6796 -30.6351 41.033 -32.6837 32.1078 -49.6298 41.5039 -51.7328 -6.56551 TIMING: 46835500 CPU: 78930.9, 0.00972438/step Wall: 78930.9, 0.00972438/step, 8.548 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46835500 1845.2198 10501.6525 6876.7633 91.9375 -81644.0117 853.2887 0.0000 0.0000 24137.5422 -37337.6077 306.7430 -61475.1499 -37155.8969 310.0870 440.6771 442.0672 350521.2423 2.4841 2.6209 PRESSURE: 46836000 348 146.598 116.978 146.598 334.619 465.731 116.978 465.731 618.464 GPRESSURE: 46836000 384.479 2.97992 109.201 73.6365 325.017 638.972 -121.015 126.836 576.601 PRESSAVG: 46836000 21.0769 42.1902 46.5001 42.1902 -11.4504 -12.1235 46.5001 -12.1235 8.73557 GPRESSAVG: 46836000 19.5827 40.8241 46.4869 41.9561 -11.7379 -13.8316 46.1879 -13.0052 7.4129 TIMING: 46836000 CPU: 78935.8, 0.00974365/step Wall: 78935.8, 0.00974365/step, 8.56358 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46836000 1917.7042 10490.5567 6942.7579 83.7762 -81938.5810 817.1786 0.0000 0.0000 24462.0615 -37224.5458 310.8671 -61686.6074 -37051.4211 310.1492 433.6946 428.6988 349490.1752 6.1207 5.0859 LDB: ============= START OF LOAD BALANCING ============== 78938.9 LDB: ============== END OF LOAD BALANCING =============== 78938.9 LDB: =============== DONE WITH MIGRATION ================ 78939 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78939.3 LDB: Largest compute 2503 load 0.044496 is 13.5% of average load 0.330654 LDB: Average compute 0.012466 is 3.8% of average load 0.330654 LDB: TIME 78939.3 LOAD: AVG 0.330654 MAX 0.355794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78939.3 LOAD: AVG 0.330654 MAX 0.355794 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78939.4 LOAD: AVG 0.330654 MAX 0.349595 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78939.4 LDB: =============== DONE WITH MIGRATION ================ 78939.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46836500 257.25 297.179 -448.883 297.179 156.441 36.0106 -448.883 36.0106 -366.435 GPRESSURE: 46836500 334.834 220.393 -313.394 472.232 -12.586 -32.9263 -364.765 189.096 -205.383 PRESSAVG: 46836500 46.3791 -48.1452 9.34268 -48.1452 -8.01468 -7.70611 9.34268 -7.70611 -13.7121 GPRESSAVG: 46836500 47.3895 -47.9654 10.2137 -46.7354 -8.36498 -8.3032 10.6692 -7.27536 -11.8871 TIMING: 46836500 CPU: 78940.7, 0.00975366/step Wall: 78940.7, 0.00975366/step, 8.57103 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46836500 1941.6241 10578.8070 6940.9970 89.2756 -81929.0143 762.9688 0.0000 0.0000 24541.9314 -37073.4103 311.8821 -61615.3417 -36897.5672 310.9593 15.7522 38.9548 348204.3087 8.2174 9.0458 PRESSURE: 46837000 -403.979 -12.6842 -119.894 -12.6842 8.33546 -222.475 -119.894 -222.475 -256.452 GPRESSURE: 46837000 -244.214 10.2017 38.8036 -11.5775 -133.882 -220.714 48.4453 -154.83 -205.461 PRESSAVG: 46837000 16.5438 -23.8351 3.1775 -23.8351 -4.30449 -28.3989 3.1775 -28.3989 -2.11387 GPRESSAVG: 46837000 16.5149 -23.5423 2.57725 -23.4197 -5.99635 -28.6229 3.14563 -27.5151 -2.26295 TIMING: 46837000 CPU: 78945.5, 0.00971825/step Wall: 78945.5, 0.00971825/step, 8.53856 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46837000 2010.7784 10480.2846 6901.4857 95.5905 -81596.5927 533.4309 0.0000 0.0000 24410.2208 -37164.8018 310.2083 -61575.0226 -36991.4945 310.9910 -217.3654 -194.5190 350048.4524 3.3751 2.7519 PRESSURE: 46837500 75.2879 -32.9346 -12.3722 -32.9346 -133.822 -402.017 -12.3722 -402.017 -147.165 GPRESSURE: 46837500 -18.7429 112.48 -3.89482 -36.4318 70.6978 -485.025 -142.075 -429.427 -201.702 PRESSAVG: 46837500 -20.7194 -52.0809 24.2602 -52.0809 3.68442 -34.5005 24.2602 -34.5005 -6.66561 GPRESSAVG: 46837500 -21.0311 -50.3089 26.1793 -52.5582 3.16704 -33.5151 24.9043 -37.2617 -6.05579 TIMING: 46837500 CPU: 78950.4, 0.00966504/step Wall: 78950.4, 0.00966504/step, 8.49047 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46837500 1875.3290 10475.5611 7007.1785 97.1679 -81682.8566 677.5758 0.0000 0.0000 24194.2554 -37355.7891 307.4637 -61550.0445 -37174.3138 309.8136 -68.5662 -49.9156 351211.7755 -7.9002 -7.9733 LDB: ============= START OF LOAD BALANCING ============== 78954.5 LDB: ============== END OF LOAD BALANCING =============== 78954.5 LDB: =============== DONE WITH MIGRATION ================ 78954.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78954.9 LDB: Largest compute 2503 load 0.043218 is 13.1% of average load 0.330237 LDB: Average compute 0.012493 is 3.8% of average load 0.330237 LDB: TIME 78954.9 LOAD: AVG 0.330237 MAX 0.361107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78954.9 LOAD: AVG 0.330237 MAX 0.361107 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78954.9 LOAD: AVG 0.330237 MAX 0.349193 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78954.9 LDB: =============== DONE WITH MIGRATION ================ 78954.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46838000 228.41 87.8865 -191.424 87.8865 -7.975 -476.74 -191.424 -476.74 -514.235 GPRESSURE: 46838000 205.139 46.0258 -118.272 236.728 -30.2386 -385.908 -292.495 -472.808 -427.824 PRESSAVG: 46838000 11.8774 3.61152 -26.9796 3.61152 -24.5647 -7.39537 -26.9796 -7.39537 20.3754 GPRESSAVG: 46838000 9.37924 2.84219 -28.2968 3.51921 -26.7096 -7.71611 -27.2852 -6.47188 20.992 TIMING: 46838000 CPU: 78955.2, 0.00973352/step Wall: 78955.2, 0.00973352/step, 8.54927 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46838000 1943.4370 10323.9879 6938.7401 89.2047 -81651.7311 729.3799 0.0000 0.0000 24384.1217 -37242.8599 309.8766 -61626.9816 -37061.4342 309.8796 -97.9333 -84.3078 352103.5632 2.5627 1.2205 PRESSURE: 46838500 480.113 164.416 270.088 164.416 -209.681 -235.86 270.088 -235.86 229.568 GPRESSURE: 46838500 431.81 -12.1082 276.966 91.2752 -111.368 -40.9221 329.858 -174.184 229.396 PRESSAVG: 46838500 -18.499 81.9418 17.5363 81.9418 -6.84256 2.14466 17.5363 2.14466 2.50738 GPRESSAVG: 46838500 -16.12 81.9963 17.3884 81.3277 -6.84244 3.58978 19.4538 2.16046 3.15208 TIMING: 46838500 CPU: 78960.1, 0.0096727/step Wall: 78960.1, 0.0096727/step, 8.49451 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46838500 1894.9378 10473.5289 6899.0393 99.5485 -81484.2946 561.3151 0.0000 0.0000 24132.1975 -37423.7276 306.6751 -61555.9250 -37244.6101 309.4073 166.6669 183.2793 349955.3765 -7.6114 -6.6035 PRESSURE: 46839000 31.4028 -288.762 212.139 -288.762 184.444 -5.32123 212.139 -5.32123 -220.758 GPRESSURE: 46839000 22.7364 -303.875 144.118 -6.50085 269.414 262.795 367.086 -47.4327 -240.726 PRESSAVG: 46839000 32.8423 36.9816 -69.1681 36.9816 34.7928 -47.4092 -69.1681 -47.4092 -6.3153 GPRESSAVG: 46839000 31.8649 37.2083 -69.2525 36.427 34.3148 -45.2516 -70.2614 -48.5101 -7.47166 TIMING: 46839000 CPU: 78964.9, 0.00971787/step Wall: 78964.9, 0.00971787/step, 8.53283 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46839000 1953.5183 10499.5547 6867.8700 99.4252 -81353.0663 452.8291 0.0000 0.0000 24112.9321 -37366.9369 306.4303 -61479.8690 -37200.0491 308.1648 -1.6371 17.1415 348912.9058 20.4400 19.5693 LDB: ============= START OF LOAD BALANCING ============== 78970 LDB: ============== END OF LOAD BALANCING =============== 78970 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78970 LDB: ============= START OF LOAD BALANCING ============== 78970.4 LDB: Largest compute 2527 load 0.042719 is 12.9% of average load 0.330585 LDB: Average compute 0.012514 is 3.8% of average load 0.330585 LDB: TIME 78970.4 LOAD: AVG 0.330585 MAX 0.354402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78970.4 LOAD: AVG 0.330585 MAX 0.354402 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78970.4 LOAD: AVG 0.330585 MAX 0.350159 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78970.4 LDB: =============== DONE WITH MIGRATION ================ 78970.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46839500 -394.648 -218.278 -88.835 -218.278 370.573 -340.494 -88.835 -340.494 -346.612 GPRESSURE: 46839500 -305.566 -141.078 -3.16238 -100.509 410.182 -371.31 -117.194 -341.138 -348.076 PRESSAVG: 46839500 -42.7665 9.70494 14.2783 9.70494 97.4366 21.3781 14.2783 21.3781 -8.70346 GPRESSAVG: 46839500 -42.0509 10.0693 13.0948 8.87133 98.4761 20.5892 14.0428 22.4044 -8.53365 TIMING: 46839500 CPU: 78969.8, 0.00976825/step Wall: 78969.8, 0.00976825/step, 8.57571 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46839500 1914.1060 10398.5188 6942.6434 83.3143 -81577.0055 666.5722 0.0000 0.0000 24416.6175 -37155.2333 310.2896 -61571.8509 -36961.4239 309.1840 -123.5626 -81.1535 349196.7117 15.3222 15.9638 PRESSURE: 46840000 -101.514 -186.206 35.4744 -186.206 -76.6997 -289.47 35.4744 -289.47 -517.045 GPRESSURE: 46840000 -94.8205 -192.185 23.5121 -202.524 9.24599 -189.474 246.428 -209.623 -513.424 PRESSAVG: 46840000 -86.6436 10.2685 23.5284 10.2685 49.9205 4.19978 23.5284 4.19978 -15.8808 GPRESSAVG: 46840000 -85.7873 12.3523 22.4463 11.5693 50.3445 3.23866 24.1451 2.66587 -16.1303 TIMING: 46840000 CPU: 78974.6, 0.0096939/step Wall: 78974.6, 0.0096939/step, 8.50909 hours remaining, 3951.871094 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: 46840000 1957.1142 10463.4114 6919.6879 104.4413 -81854.2002 757.7250 0.0000 0.0000 24431.9957 -37219.8247 310.4850 -61651.8205 -37041.8812 310.1502 -231.7530 -199.6661 350018.5164 -17.5346 -17.1910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46840000 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: 46840500 -144.753 -52.8139 -228.727 -52.8139 233.126 -134.345 -228.727 -134.345 -84.4479 GPRESSURE: 46840500 -205.495 27.5788 -268.415 -77.5789 337.105 59.9282 61.0628 -280.11 -0.0710817 PRESSAVG: 46840500 -17.7379 -53.8046 -43.2533 -53.8046 -6.80985 -2.02746 -43.2533 -2.02746 -14.316 GPRESSAVG: 46840500 -17.5362 -54.5195 -42.4266 -54.5883 -6.02408 -1.04234 -43.7812 -1.52948 -12.1806 TIMING: 46840500 CPU: 78979.5, 0.009735/step Wall: 78979.5, 0.009735/step, 8.54382 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46840500 1849.6120 10460.5073 6913.5351 90.7943 -81405.0956 451.7396 0.0000 0.0000 24234.5307 -37404.3765 307.9756 -61638.9073 -37226.4748 308.9156 1.3083 43.8460 350108.8617 -12.9546 -11.9136 LDB: ============= START OF LOAD BALANCING ============== 78985.6 LDB: ============== END OF LOAD BALANCING =============== 78985.6 LDB: =============== DONE WITH MIGRATION ================ 78985.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78986 LDB: Largest compute 91 load 0.046299 is 14.0% of average load 0.330444 LDB: Average compute 0.012543 is 3.8% of average load 0.330444 LDB: TIME 78986 LOAD: AVG 0.330444 MAX 0.357555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 78986 LOAD: AVG 0.330444 MAX 0.357555 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 78986 LOAD: AVG 0.330444 MAX 0.350021 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 78986 LDB: =============== DONE WITH MIGRATION ================ 78986 Info: useSync: 1 useProxySync: 0 PRESSURE: 46841000 449.717 143.058 -352.82 143.058 631.492 -190.155 -352.82 -190.155 -166.713 GPRESSURE: 46841000 518.33 270.832 -383.647 80.0919 597.261 -236.389 -457.746 -137.005 -194.101 PRESSAVG: 46841000 -65.0702 -4.64317 -19.2304 -4.64317 40.8335 49.7908 -19.2304 49.7908 -6.47973 GPRESSAVG: 46841000 -64.535 -4.01788 -19.3384 -5.88006 42.5022 47.0137 -21.7474 51.2186 -5.94833 TIMING: 46841000 CPU: 78984.4, 0.00979033/step Wall: 78984.4, 0.00979033/step, 8.59101 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46841000 1861.5021 10498.9211 6954.2504 89.2294 -81348.8583 562.3783 0.0000 0.0000 24312.5312 -37070.0458 308.9668 -61382.5770 -36906.6133 310.3468 304.8320 307.1634 349065.9927 -10.2388 -9.3270 PRESSURE: 46841500 -190.416 -407.285 -20.0582 -407.285 -209.709 -113.982 -20.0582 -113.982 106.343 GPRESSURE: 46841500 -96.5243 -490.231 154.226 -345.301 -254.185 -90.2962 -46.0341 -3.03918 108.28 PRESSAVG: 46841500 4.41444 54.4345 -69.7642 54.4345 -8.27604 65.7866 -69.7642 65.7866 -27.5268 GPRESSAVG: 46841500 3.5672 52.4288 -69.0477 53.8677 -6.70083 66.5108 -67.0918 63.271 -27.2451 TIMING: 46841500 CPU: 78989.2, 0.00963474/step Wall: 78989.2, 0.00963474/step, 8.45315 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46841500 1941.9409 10468.4955 6950.4114 93.8272 -81216.6340 370.9959 0.0000 0.0000 24499.4419 -36891.5212 311.3421 -61390.9631 -36713.5506 311.0924 -97.9275 -80.8097 349320.6214 -10.4628 -10.1262 PRESSURE: 46842000 75.5198 -44.0049 266.533 -44.0049 553.91 113.057 266.533 113.057 -35.875 GPRESSURE: 46842000 72.5733 -24.4684 208.769 -60.8322 464.401 168.383 331.882 19.5876 122.055 PRESSAVG: 46842000 -67.9795 39.8885 22.7685 39.8885 -23.4237 75.1299 22.7685 75.1299 36.6081 GPRESSAVG: 46842000 -68.4686 39.9747 22.8565 42.6924 -23.5038 74.389 22.7892 74.2841 35.1095 TIMING: 46842000 CPU: 78994, 0.00962952/step Wall: 78994, 0.00962952/step, 8.44723 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46842000 1941.5628 10372.5246 6957.9631 93.1229 -81462.9133 602.0124 0.0000 0.0000 24379.7678 -37115.9597 309.8213 -61495.7276 -36939.0493 310.0075 197.8516 219.6765 349422.4844 -18.2650 -18.9543 PRESSURE: 46842500 -267.099 -138.544 -44.2449 -138.544 -286.351 66.1627 -44.2449 66.1627 625.655 GPRESSURE: 46842500 -29.5351 -213.236 -49.9699 -94.3726 -377.732 80.0155 -69.1184 -62.397 513.434 PRESSAVG: 46842500 -7.99448 8.98846 5.36391 8.98846 -20.9317 15.724 5.36391 15.724 22.9839 GPRESSAVG: 46842500 -8.87276 7.20418 4.48433 8.99386 -21.3512 17.6226 6.72502 17.0993 23.9219 TIMING: 46842500 CPU: 78998.8, 0.00960699/step Wall: 78998.8, 0.00960699/step, 8.42613 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46842500 1909.2110 10441.7732 6956.6054 83.9173 -81411.4494 621.1739 0.0000 0.0000 24388.9745 -37009.7941 309.9383 -61398.7686 -36834.7784 309.9920 24.0683 35.3889 349841.0649 -1.9808 -2.1007 LDB: ============= START OF LOAD BALANCING ============== 79001 LDB: ============== END OF LOAD BALANCING =============== 79001 LDB: =============== DONE WITH MIGRATION ================ 79001 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79001.4 LDB: Largest compute 91 load 0.044191 is 13.4% of average load 0.329574 LDB: Average compute 0.012514 is 3.8% of average load 0.329574 LDB: TIME 79001.4 LOAD: AVG 0.329574 MAX 0.352205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79001.4 LOAD: AVG 0.329574 MAX 0.352205 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79001.4 LOAD: AVG 0.329574 MAX 0.349187 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79001.4 LDB: =============== DONE WITH MIGRATION ================ 79001.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46843000 -553.487 -116.985 -85.5441 -116.985 -42.292 -278.411 -85.5441 -278.411 343.298 GPRESSURE: 46843000 -490.188 185.36 -89.3118 -36.7358 110.592 -207.836 -171.743 -139.87 217.944 PRESSAVG: 46843000 -67.5174 13.4677 7.65887 13.4677 50.336 22.3955 7.65887 22.3955 -11.449 GPRESSAVG: 46843000 -67.1773 13.1986 9.17211 14.3942 50.8756 22.8061 9.08437 23.3253 -12.4155 TIMING: 46843000 CPU: 79003.7, 0.00966488/step Wall: 79003.7, 0.00966488/step, 8.47556 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46843000 1886.4110 10419.7889 6970.3733 97.7749 -81281.5575 605.2687 0.0000 0.0000 24350.6633 -36951.2773 309.4514 -61301.9407 -36765.4632 309.8738 -84.1603 -53.8837 350295.4346 -9.5435 -9.5724 PRESSURE: 46843500 -476.623 309.837 -215.95 309.837 -306.902 159.175 -215.95 159.175 -369.759 GPRESSURE: 46843500 -570.708 473.636 -88.6409 416.577 -194.243 52.1906 -276.944 3.80179 -328.606 PRESSAVG: 46843500 12.8798 19.2714 -10.2527 19.2714 -42.5119 82.7651 -10.2527 82.7651 2.71485 GPRESSAVG: 46843500 12.4864 19.1324 -11.0388 19.541 -42.523 83.4661 -10.7068 81.2912 2.54802 TIMING: 46843500 CPU: 79008.5, 0.00967123/step Wall: 79008.5, 0.00967123/step, 8.47979 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46843500 1946.5960 10222.7656 6982.0091 85.6716 -81337.6734 424.8763 0.0000 0.0000 24356.9455 -37318.8093 309.5312 -61675.7548 -37136.9873 309.4485 -384.4283 -364.5188 349930.0990 -8.9724 -9.1628 PRESSURE: 46844000 -505.313 176.365 -302.37 176.365 -3.64723 16.809 -302.37 16.809 -4.28266 GPRESSURE: 46844000 -357.927 36.778 -285.683 354.165 -105.761 26.5424 -210.494 297.656 -12.9123 PRESSAVG: 46844000 12.924 46.5267 -1.63938 46.5267 -24.4313 44.4689 -1.63938 44.4689 0.134995 GPRESSAVG: 46844000 11.3686 46.7296 -2.87133 45.0022 -24.8385 44.4802 -0.664739 44.3491 -0.0597814 TIMING: 46844000 CPU: 79013.3, 0.00965672/step Wall: 79013.3, 0.00965672/step, 8.46573 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46844000 1921.2392 10435.0858 6969.2390 79.6108 -81468.9908 622.8121 0.0000 0.0000 24397.7167 -37043.2872 310.0494 -61441.0039 -36871.5246 309.8030 -171.0811 -158.8668 350493.9916 -3.7908 -4.5099 LDB: ============= START OF LOAD BALANCING ============== 79016.5 LDB: ============== END OF LOAD BALANCING =============== 79016.5 LDB: =============== DONE WITH MIGRATION ================ 79016.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79016.9 LDB: Largest compute 91 load 0.045012 is 13.7% of average load 0.328052 LDB: Average compute 0.012440 is 3.8% of average load 0.328052 LDB: TIME 79016.9 LOAD: AVG 0.328052 MAX 0.349364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79016.9 LOAD: AVG 0.328052 MAX 0.349364 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79016.9 LOAD: AVG 0.328052 MAX 0.346167 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79016.9 LDB: =============== DONE WITH MIGRATION ================ 79016.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46844500 -631.085 34.5296 -209.429 34.5296 -304.159 -12.8377 -209.429 -12.8377 -141.661 GPRESSURE: 46844500 -336.283 136.464 -207.166 82.0954 -359.745 -21.5585 -116.307 -23.6891 -258.419 PRESSAVG: 46844500 -54.0972 58.8056 10.564 58.8056 2.35155 66.9721 10.564 66.9721 -13.5324 GPRESSAVG: 46844500 -54.3741 58.1343 10.5794 60.8018 1.08401 65.6018 11.4062 67.1517 -12.3833 TIMING: 46844500 CPU: 79018.2, 0.00973057/step Wall: 79018.2, 0.00973057/step, 8.52911 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46844500 1905.3721 10448.5940 6955.1876 98.7782 -81480.0688 518.4284 0.0000 0.0000 24341.8434 -37211.8651 309.3393 -61553.7085 -37046.3060 309.0343 -358.9684 -318.1490 350448.5998 -21.7593 -21.8911 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 -679.916 71.9194 169.496 71.9194 228.193 246.072 169.496 246.072 -595.401 GPRESSURE: 46845000 -488.941 380.063 109.853 165.39 177.597 186.773 109.176 163.219 -661.083 PRESSAVG: 46845000 -47.4209 37.7812 50.5976 37.7812 62.9329 -31.4475 50.5976 -31.4475 -18.785 GPRESSAVG: 46845000 -50.2767 38.2815 50.5085 38.1494 62.6856 -31.4635 50.6778 -32.882 -18.5615 TIMING: 46845000 CPU: 79023.1, 0.0096913/step Wall: 79023.1, 0.0096913/step, 8.49335 hours remaining, 3951.871094 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: 46845000 1975.8888 10455.2131 6945.2644 92.3236 -81459.9304 484.8377 0.0000 0.0000 24316.8655 -37189.5373 309.0219 -61506.4028 -37019.8040 309.2939 -349.0417 -324.1424 349501.9776 -1.0910 -2.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46845000 PRESSURE: 46845500 -126.961 75.3726 103.025 75.3726 4.55721 195.427 103.025 195.427 -514.416 GPRESSURE: 46845500 -44.7187 179.319 55.871 22.3468 -102.425 269.316 92.3641 -137.742 -473.923 PRESSAVG: 46845500 -11.5955 28.7586 32.6584 28.7586 73.867 -0.290404 32.6584 -0.290404 13.5931 GPRESSAVG: 46845500 -12.7843 27.3848 34.0333 27.7531 74.701 0.908592 31.9455 -0.038025 13.1276 TIMING: 46845500 CPU: 79027.9, 0.00971783/step Wall: 79027.9, 0.00971783/step, 8.51525 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46845500 1910.7875 10400.2892 6823.9170 93.6077 -81564.7927 527.7227 0.0000 0.0000 24466.2529 -37342.2157 310.9203 -61808.4686 -37160.7873 309.4393 -212.2732 -207.0221 349018.6410 25.2882 25.0148 LDB: ============= START OF LOAD BALANCING ============== 79032 LDB: ============== END OF LOAD BALANCING =============== 79032 LDB: =============== DONE WITH MIGRATION ================ 79032 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79032.4 LDB: Largest compute 2745 load 0.043442 is 13.1% of average load 0.332878 LDB: Average compute 0.012542 is 3.8% of average load 0.332878 LDB: TIME 79032.4 LOAD: AVG 0.332878 MAX 0.36211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79032.4 LOAD: AVG 0.332878 MAX 0.36211 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79032.4 LOAD: AVG 0.332878 MAX 0.351876 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79032.4 LDB: =============== DONE WITH MIGRATION ================ 79032.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46846000 -221.752 153.138 341.068 153.138 343.995 176.399 341.068 176.399 580.367 GPRESSURE: 46846000 38.5862 137.872 394.406 74.2698 235.566 89.7578 315.691 277.991 532.074 PRESSAVG: 46846000 28.288 -32.916 24.6276 -32.916 -35.2483 50.5432 24.6276 50.5432 1.31799 GPRESSAVG: 46846000 28.2705 -33.6351 23.1234 -32.1936 -36.5946 48.5251 23.6129 49.8541 1.4436 TIMING: 46846000 CPU: 79032.8, 0.00974052/step Wall: 79032.8, 0.00974052/step, 8.53378 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46846000 1867.9326 10500.3862 6935.9412 78.9033 -81887.8660 776.1266 0.0000 0.0000 24430.8893 -37297.6869 310.4709 -61728.5761 -37122.0925 309.9054 234.2035 268.7420 348236.8061 -1.8808 -2.2935 PRESSURE: 46846500 538.581 -551.869 229.499 -551.869 154.453 300.838 229.499 300.838 501.642 GPRESSURE: 46846500 591.15 -443.374 73.2931 -601.857 156.332 315.532 133.4 458.91 560.543 PRESSAVG: 46846500 -34.3293 -47.2541 -20.0667 -47.2541 -10.959 12.7347 -20.0667 12.7347 -4.17233 GPRESSAVG: 46846500 -33.8116 -48.7358 -22.1963 -47.9842 -11.2413 13.6996 -18.5815 10.7196 -3.86151 TIMING: 46846500 CPU: 79037.6, 0.00966659/step Wall: 79037.6, 0.00966659/step, 8.46766 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46846500 1931.7785 10377.4051 6949.9316 96.0875 -81471.3686 656.6826 0.0000 0.0000 24349.4870 -37109.9963 309.4364 -61459.4833 -36930.8957 310.3429 398.2252 436.0086 349892.8557 -16.4869 -16.3048 PRESSURE: 46847000 62.0048 -80.9731 20.4489 -80.9731 -219.254 225.407 20.4489 225.407 -346.635 GPRESSURE: 46847000 63.5621 -84.8589 -103.769 -60.1391 -142.499 61.0908 19.3079 213.867 -327.899 PRESSAVG: 46847000 -13.1953 -34.6281 -19.2618 -34.6281 28.2995 -41.1177 -19.2618 -41.1177 31.6657 GPRESSAVG: 46847000 -14.3132 -34.7608 -17.8589 -34.283 27.4828 -41.6026 -19.1689 -40.7233 32.9785 TIMING: 46847000 CPU: 79042.5, 0.00971766/step Wall: 79042.5, 0.00971766/step, 8.51105 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46847000 1876.2816 10318.3551 6933.1967 93.1299 -81260.9543 336.3600 0.0000 0.0000 24527.4538 -37176.1773 311.6981 -61703.6311 -37007.4634 309.9840 -167.9614 -135.6119 350439.6983 15.5900 15.3827 LDB: ============= START OF LOAD BALANCING ============== 79047.6 LDB: ============== END OF LOAD BALANCING =============== 79047.6 LDB: =============== DONE WITH MIGRATION ================ 79047.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79048 LDB: Largest compute 2527 load 0.043084 is 13.0% of average load 0.330644 LDB: Average compute 0.012484 is 3.8% of average load 0.330644 LDB: TIME 79048 LOAD: AVG 0.330644 MAX 0.350752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79048 LOAD: AVG 0.330644 MAX 0.350752 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79048 LOAD: AVG 0.330644 MAX 0.349648 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79048 LDB: =============== DONE WITH MIGRATION ================ 79048 Info: useSync: 1 useProxySync: 0 PRESSURE: 46847500 24.332 176.992 -172.201 176.992 167.651 81.5799 -172.201 81.5799 -310.192 GPRESSURE: 46847500 198.731 86.9948 -180.148 99.9015 166.261 -6.68973 -194.941 34.2501 -473.689 PRESSAVG: 46847500 2.11967 53.9963 -46.581 53.9963 -32.1249 18.5993 -46.581 18.5993 2.67448 GPRESSAVG: 46847500 2.5059 53.8166 -47.1743 53.9455 -32.0941 18.3494 -45.1922 20.2704 3.98062 TIMING: 46847500 CPU: 79047.3, 0.00975435/step Wall: 79047.3, 0.00975435/step, 8.54183 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46847500 1848.5388 10578.0072 6948.0860 89.9196 -81360.6306 447.5757 0.0000 0.0000 24405.3417 -37043.1617 310.1463 -61448.5034 -36865.3661 310.7778 -39.4029 -36.2322 349872.5373 -9.1103 -8.5359 PRESSURE: 46848000 -125.627 136.675 -203.481 136.675 214.375 -155.68 -203.481 -155.68 -185.347 GPRESSURE: 46848000 -137.157 231.767 -44.0159 69.7903 205.925 -221.873 -204.789 -160.29 -92.3559 PRESSAVG: 46848000 -31.5234 22.3805 -59.1176 22.3805 30.5718 -69.4493 -59.1176 -69.4493 -11.4149 GPRESSAVG: 46848000 -31.3219 23.2663 -59.2895 23.2547 29.6656 -70.9521 -57.4903 -65.4246 -10.2342 TIMING: 46848000 CPU: 79052.2, 0.00970117/step Wall: 79052.2, 0.00970117/step, 8.49391 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46848000 1923.4567 10419.7709 6960.2434 80.8321 -81509.4709 573.2318 0.0000 0.0000 24323.6823 -37228.2537 309.1085 -61551.9360 -37048.9106 310.2369 -32.1996 -7.8626 350189.0656 -4.1222 -3.9635 PRESSURE: 46848500 -185.522 -28.5912 98.7695 -28.5912 -201.667 -259.782 98.7695 -259.782 32.7175 GPRESSURE: 46848500 -93.7314 -167.633 122.8 57.7473 -242.28 -240.009 96.7487 -178.256 35.484 PRESSAVG: 46848500 -33.2073 28.6502 -29.6831 28.6502 0.554963 -38.6046 -29.6831 -38.6046 -37.3389 GPRESSAVG: 46848500 -32.8868 29.3881 -28.1097 30.6057 0.779786 -35.8585 -26.7105 -41.548 -37.8195 TIMING: 46848500 CPU: 79057.1, 0.00971295/step Wall: 79057.1, 0.00971295/step, 8.50288 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46848500 1941.7760 10556.8791 6961.6970 91.8366 -81386.0104 534.5276 0.0000 0.0000 24422.0339 -36877.2603 310.3584 -61299.2942 -36704.1715 310.3029 -118.1573 -100.1757 350546.0834 -23.3304 -23.3088 LDB: ============= START OF LOAD BALANCING ============== 79063.1 LDB: ============== END OF LOAD BALANCING =============== 79063.1 LDB: =============== DONE WITH MIGRATION ================ 79063.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79063.5 LDB: Largest compute 2745 load 0.048965 is 14.9% of average load 0.329505 LDB: Average compute 0.012493 is 3.8% of average load 0.329505 LDB: TIME 79063.5 LOAD: AVG 0.329505 MAX 0.35971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79063.5 LOAD: AVG 0.329505 MAX 0.35971 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79063.5 LOAD: AVG 0.329505 MAX 0.348509 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79063.5 LDB: =============== DONE WITH MIGRATION ================ 79063.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46849000 213.273 -14.2191 -221.59 -14.2191 -88.5636 177.645 -221.59 177.645 -185.837 GPRESSURE: 46849000 119.775 -140.566 -63.0906 -50.1104 14.1091 26.036 -125.383 260.993 -120.687 PRESSAVG: 46849000 9.03663 4.81281 -24.2066 4.81281 32.5851 -7.47392 -24.2066 -7.47392 -21.3829 GPRESSAVG: 46849000 8.01994 6.69017 -23.8417 5.95741 32.3988 -6.892 -25.0547 -8.26695 -20.5168 TIMING: 46849000 CPU: 79061.9, 0.00970446/step Wall: 79061.9, 0.00970446/step, 8.4941 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46849000 1889.1467 10477.2265 6939.0923 87.5688 -81468.1762 490.8508 0.0000 0.0000 24439.5777 -37144.7134 310.5813 -61584.2911 -36964.9519 309.7838 -20.3757 4.3990 350272.0546 6.7463 6.6340 PRESSURE: 46849500 51.64 165.191 -166.207 165.191 -360.4 -296.695 -166.207 -296.695 -323.161 GPRESSURE: 46849500 -23.0739 206.456 -228.132 3.59304 -226.902 -305.204 -104.784 -200.508 -335.642 PRESSAVG: 46849500 4.64022 14.4959 -6.79213 14.4959 16.1239 -26.2581 -6.79213 -26.2581 -20.5183 GPRESSAVG: 46849500 4.44546 14.9344 -4.92866 15.3524 16.1561 -27.7625 -8.09119 -27.088 -21.7751 TIMING: 46849500 CPU: 79066.8, 0.00977242/step Wall: 79066.8, 0.00977242/step, 8.55222 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46849500 1954.8648 10494.9016 6963.9935 74.4795 -81156.0697 321.1872 0.0000 0.0000 24386.9429 -36959.7004 309.9124 -61346.6432 -36772.8646 309.8468 -210.6402 -195.2061 349291.9949 0.0820 -0.3912 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 -140.977 -16.1136 102.945 -16.1136 -652.8 147.384 102.945 147.384 -86.5311 GPRESSURE: 46850000 -155.491 -89.9623 37.1315 80.8415 -586.317 231.154 -81.8275 213.617 -81.1344 PRESSAVG: 46850000 24.3343 -21.9154 -22.093 -21.9154 20.5532 -49.1098 -22.093 -49.1098 -20.14 GPRESSAVG: 46850000 26.1928 -21.9866 -22.3578 -21.1561 21.3428 -50.0727 -22.774 -48.5649 -19.0988 TIMING: 46850000 CPU: 79071.7, 0.0097495/step Wall: 79071.7, 0.0097495/step, 8.53081 hours remaining, 3951.871094 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: 46850000 1877.0371 10469.7825 6930.5166 84.6728 -81506.4264 526.0791 0.0000 0.0000 24598.9534 -37019.3850 312.6067 -61618.3384 -36834.4137 311.5333 -293.4363 -274.3142 350400.7257 8.2492 9.4790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46850000 PRESSURE: 46850500 -523.114 -80.4207 -14.7222 -80.4207 -839.017 46.5239 -14.7222 46.5239 -343.412 GPRESSURE: 46850500 -439.318 31.185 -122.26 -89.3913 -722.326 95.3139 35.3246 82.9484 -470.756 PRESSAVG: 46850500 -16.0943 -9.53325 -39.8807 -9.53325 -12.839 7.55729 -39.8807 7.55729 -9.66842 GPRESSAVG: 46850500 -17.5764 -7.74919 -41.2686 -10.3772 -11.0179 9.05904 -39.3473 5.88594 -10.551 TIMING: 46850500 CPU: 79076.5, 0.00974016/step Wall: 79076.5, 0.00974016/step, 8.52129 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46850500 1965.6263 10587.6273 6933.8331 86.6555 -81581.6613 481.4805 0.0000 0.0000 24172.0068 -37354.4318 307.1810 -61526.4387 -37179.0293 309.9843 -568.5145 -544.1333 349239.2438 -12.8672 -13.0484 LDB: ============= START OF LOAD BALANCING ============== 79078.7 LDB: ============== END OF LOAD BALANCING =============== 79078.7 LDB: =============== DONE WITH MIGRATION ================ 79078.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79079.1 LDB: Largest compute 2745 load 0.048355 is 14.7% of average load 0.329863 LDB: Average compute 0.012516 is 3.8% of average load 0.329863 LDB: TIME 79079.1 LOAD: AVG 0.329863 MAX 0.351678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79079.1 LOAD: AVG 0.329863 MAX 0.351678 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79079.1 LOAD: AVG 0.329863 MAX 0.348865 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79079.1 LDB: =============== DONE WITH MIGRATION ================ 79079.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46851000 34.6827 -491.71 310.187 -491.71 -34.8538 22.5675 310.187 22.5675 47.5496 GPRESSURE: 46851000 126.417 -302.822 225.937 -455.559 -18.7625 -93.4887 151.331 44.2435 43.9314 PRESSAVG: 46851000 6.71851 3.17144 -41.4855 3.17144 9.90462 46.4641 -41.4855 46.4641 -10.9592 GPRESSAVG: 46851000 6.24457 3.66082 -42.1996 4.12614 9.0429 46.6111 -39.6605 45.7469 -11.3379 TIMING: 46851000 CPU: 79081.4, 0.00979031/step Wall: 79081.4, 0.00979031/step, 8.5638 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46851000 1928.6671 10433.8424 6950.4241 91.2076 -81657.2367 515.2564 0.0000 0.0000 24359.1698 -37378.6693 309.5595 -61737.8390 -37205.2616 309.3992 15.7928 50.5285 349036.3231 1.8880 1.3165 PRESSURE: 46851500 -232.228 -72.0036 23.1583 -72.0036 41.4722 240.264 23.1583 240.264 -480.204 GPRESSURE: 46851500 -60.3321 -132.254 8.12423 167.048 143.302 123.789 -69.6329 93.9532 -595.214 PRESSAVG: 46851500 10.9104 -0.461442 -69.0503 -0.461442 -27.0122 28.0046 -69.0503 28.0046 16.9475 GPRESSAVG: 46851500 8.89772 1.22968 -67.5175 -0.518142 -25.6449 27.7997 -69.0169 26.9484 17.2078 TIMING: 46851500 CPU: 79086.3, 0.00974637/step Wall: 79086.3, 0.00974637/step, 8.52401 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46851500 1958.7190 10444.3847 6960.9527 88.7522 -81643.7612 618.0923 0.0000 0.0000 24088.2615 -37484.5988 306.1168 -61572.8603 -37316.7758 308.7744 -223.6535 -170.7478 349701.2575 0.2819 0.1536 PRESSURE: 46852000 -19.8441 -162.275 122.355 -162.275 -16.0968 451.394 122.355 451.394 -227.391 GPRESSURE: 46852000 -26.7569 -61.0456 142.431 -149.612 -56.2711 458.818 299.001 243.196 -167.426 PRESSAVG: 46852000 28.4546 36.9731 -54.2425 36.9731 26.2235 28.7215 -54.2425 28.7215 -1.32791 GPRESSAVG: 46852000 27.2872 37.1852 -51.7173 38.6037 25.8878 28.3047 -53.7328 29.9017 -0.889692 TIMING: 46852000 CPU: 79091.2, 0.0097348/step Wall: 79091.2, 0.0097348/step, 8.51254 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46852000 1919.4128 10406.3151 6988.6840 92.1032 -81409.7000 492.1384 0.0000 0.0000 24372.6451 -37138.4013 309.7307 -61511.0464 -36962.2880 308.9759 -87.7772 -83.4848 349057.5245 17.7834 17.4284 LDB: ============= START OF LOAD BALANCING ============== 79094.3 LDB: ============== END OF LOAD BALANCING =============== 79094.3 LDB: =============== DONE WITH MIGRATION ================ 79094.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79094.7 LDB: Largest compute 2527 load 0.045207 is 13.6% of average load 0.332292 LDB: Average compute 0.012536 is 3.8% of average load 0.332292 LDB: TIME 79094.7 LOAD: AVG 0.332292 MAX 0.355016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79094.7 LOAD: AVG 0.332292 MAX 0.355016 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79094.7 LOAD: AVG 0.332292 MAX 0.351331 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79094.7 LDB: =============== DONE WITH MIGRATION ================ 79094.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46852500 -305.206 296.408 118.13 296.408 -196.054 10.731 118.13 10.731 234.543 GPRESSURE: 46852500 -382.001 321.837 240.274 130.41 -46.6859 -86.4751 146.717 -40.4811 282.194 PRESSAVG: 46852500 -54.3934 -25.0808 -38.3058 -25.0808 8.14243 -30.3467 -38.3058 -30.3467 -33.6082 GPRESSAVG: 46852500 -55.268 -24.0583 -39.0679 -24.3336 7.58256 -30.0617 -37.5125 -32.5854 -32.6288 TIMING: 46852500 CPU: 79096, 0.00970729/step Wall: 79096, 0.00970729/step, 8.48714 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46852500 1881.1086 10379.1999 6935.6700 83.5660 -81280.5848 519.3276 0.0000 0.0000 24374.0714 -37107.6413 309.7489 -61481.7127 -36933.3673 309.3766 -88.9054 -48.8310 350345.3843 -26.6197 -26.7714 PRESSURE: 46853000 162.302 -124.311 230.995 -124.311 -273.361 244.637 230.995 244.637 178.544 GPRESSURE: 46853000 207.118 -161.964 181.139 -113.86 -244.561 292.2 165.791 239.581 202.86 PRESSAVG: 46853000 29.0008 0.719729 -32.7902 0.719729 -9.27191 20.9418 -32.7902 20.9418 11.831 GPRESSAVG: 46853000 29.9852 -0.195594 -33.0477 -0.141725 -10.6224 19.4945 -34.4687 20.3263 11.2674 TIMING: 46853000 CPU: 79100.8, 0.00963474/step Wall: 79100.8, 0.00963474/step, 8.42237 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46853000 1908.6718 10532.9184 6956.5557 89.2703 -81417.1728 570.1083 0.0000 0.0000 24507.9216 -36851.7266 311.4499 -61359.6483 -36676.7713 310.8901 22.4949 55.1390 350440.6755 10.5200 10.2100 PRESSURE: 46853500 654.592 -54.6587 -9.75091 -54.6587 313.585 -204.673 -9.75091 -204.673 -195.211 GPRESSURE: 46853500 674.072 -277.464 -10.9407 -147.164 402.097 -111.935 25.6956 -113.868 -236.433 PRESSAVG: 46853500 85.2294 -28.379 -0.324628 -28.379 -45.5772 -21.5108 -0.324628 -21.5108 15.0251 GPRESSAVG: 46853500 84.7241 -27.1843 0.445503 -28.9559 -44.5661 -22.1878 2.29785 -23.1289 16.0114 TIMING: 46853500 CPU: 79105.7, 0.00971013/step Wall: 79105.7, 0.00971013/step, 8.48692 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46853500 1924.7254 10539.9928 7027.3851 84.9986 -81861.1146 931.2016 0.0000 0.0000 24324.8163 -37027.9947 309.1229 -61352.8111 -36846.5578 310.8356 257.6555 279.9120 349438.6257 18.2258 18.7231 LDB: ============= START OF LOAD BALANCING ============== 79109.8 LDB: ============== END OF LOAD BALANCING =============== 79109.8 LDB: =============== DONE WITH MIGRATION ================ 79109.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79110.2 LDB: Largest compute 2503 load 0.044127 is 13.4% of average load 0.330343 LDB: Average compute 0.012516 is 3.8% of average load 0.330343 LDB: TIME 79110.2 LOAD: AVG 0.330343 MAX 0.352606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79110.2 LOAD: AVG 0.330343 MAX 0.352606 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79110.2 LOAD: AVG 0.330343 MAX 0.349953 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79110.2 LDB: =============== DONE WITH MIGRATION ================ 79110.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46854000 -7.00235 -123.677 -96.1515 -123.677 -97.3981 -155.599 -96.1515 -155.599 111.152 GPRESSURE: 46854000 -167.201 -78.394 -107.725 -82.6986 63.4017 -129.919 -79.8249 -34.6712 167.893 PRESSAVG: 46854000 42.5632 0.00625186 -39.5673 0.00625184 -70.5858 -14.5154 -39.5673 -14.5154 -9.03148 GPRESSAVG: 46854000 41.3757 2.16659 -39.5911 2.7629 -68.2387 -16.6379 -41.9505 -12.9646 -9.17932 TIMING: 46854000 CPU: 79110.6, 0.00978911/step Wall: 79110.6, 0.00978911/step, 8.55459 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46854000 1894.2658 10462.1512 6961.5271 94.2196 -81529.7068 560.3992 0.0000 0.0000 24522.6513 -37034.4926 311.6370 -61557.1439 -36846.6112 310.9488 2.2505 21.3646 348612.6007 -12.3514 -12.0141 PRESSURE: 46854500 -67.2103 -122.443 -316.796 -122.443 18.3193 -137.167 -316.796 -137.167 -136.848 GPRESSURE: 46854500 14.5033 15.9519 -264.603 -124.968 32.2299 -114.85 -432.844 -151.681 -163.202 PRESSAVG: 46854500 9.76771 -11.8657 -8.41532 -11.8657 -28.0961 -5.30217 -8.41532 -5.30217 1.87402 GPRESSAVG: 46854500 11.1946 -11.2211 -7.93388 -13.7572 -27.5731 -3.60483 -6.20112 -4.66366 0.475502 TIMING: 46854500 CPU: 79115.4, 0.00964105/step Wall: 79115.4, 0.00964105/step, 8.42387 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46854500 1909.9389 10353.2699 6916.4207 80.4966 -81174.0164 449.4495 0.0000 0.0000 24276.8543 -37187.5865 308.5134 -61464.4408 -36998.8236 309.9936 -61.9131 -38.8230 350503.2618 -5.4848 -5.3010 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 205.759 333.63 -68.5555 333.63 480.292 -34.7303 -68.5555 -34.7303 -19.4021 GPRESSURE: 46855000 296.248 331.047 -61.2327 400.083 351.584 38.6333 -266.351 -58.7606 56.0651 PRESSAVG: 46855000 -27.7406 -12.131 -48.6097 -12.131 48.0654 -17.5708 -48.6097 -17.5708 12.7242 GPRESSAVG: 46855000 -27.1362 -9.85929 -48.1823 -11.8168 48.1084 -17.6292 -50.5683 -17.119 12.6944 TIMING: 46855000 CPU: 79120.3, 0.00969713/step Wall: 79120.3, 0.00969713/step, 8.47152 hours remaining, 3951.871094 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: 46855000 1930.9832 10544.3007 6973.1799 83.1301 -81280.3477 516.2066 0.0000 0.0000 24383.5481 -36848.9991 309.8693 -61232.5471 -36666.1895 310.7841 222.2165 234.6324 349963.9015 11.0163 11.2222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46855000 LDB: ============= START OF LOAD BALANCING ============== 79125.3 LDB: ============== END OF LOAD BALANCING =============== 79125.3 LDB: =============== DONE WITH MIGRATION ================ 79125.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79125.7 LDB: Largest compute 91 load 0.048181 is 14.6% of average load 0.329522 LDB: Average compute 0.012439 is 3.8% of average load 0.329522 LDB: TIME 79125.7 LOAD: AVG 0.329522 MAX 0.367352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79125.7 LOAD: AVG 0.329522 MAX 0.367352 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79125.7 LOAD: AVG 0.329522 MAX 0.348841 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79125.7 LDB: =============== DONE WITH MIGRATION ================ 79125.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46855500 26.6963 -212.508 -77.9796 -212.508 132.566 6.84386 -77.9796 6.84386 72.6701 GPRESSURE: 46855500 65.98 -201.68 -56.5478 -94.9151 161.816 140.983 -35.4849 139.908 45.8442 PRESSAVG: 46855500 -35.0722 -4.27041 -38.5004 -4.27041 -40.7147 -13.678 -38.5004 -13.678 12.0982 GPRESSAVG: 46855500 -34.7299 -5.8928 -39.0101 -5.58957 -39.4476 -14.0598 -38.1889 -13.9739 11.9164 TIMING: 46855500 CPU: 79125.1, 0.00965402/step Wall: 79125.1, 0.00965402/step, 8.43252 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46855500 1908.9888 10546.1815 6906.8579 89.8780 -81420.6428 642.7763 0.0000 0.0000 24387.5180 -36938.4423 309.9198 -61325.9603 -36764.0201 310.8826 77.3109 91.2135 350049.3266 -21.2296 -20.7537 PRESSURE: 46856000 -145.484 -349.12 -47.072 -349.12 120.439 360.448 -47.072 360.448 -346.226 GPRESSURE: 46856000 -144.987 -153.26 12.0194 -339.283 128.298 371.834 -72.9325 193.132 -355.798 PRESSAVG: 46856000 -41.6402 -25.7769 -0.838509 -25.7769 12.1261 23.0085 -0.838509 23.0085 -11.5535 GPRESSAVG: 46856000 -42.6762 -24.3282 -1.69188 -24.4392 11.7999 23.2121 0.216967 21.8908 -12.2603 TIMING: 46856000 CPU: 79129.9, 0.00970124/step Wall: 79129.9, 0.00970124/step, 8.47242 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46856000 1985.0993 10597.9911 6904.9460 103.3608 -81444.9056 524.1506 0.0000 0.0000 24443.4766 -36885.8811 310.6309 -61329.3577 -36710.3729 310.4418 -123.7572 -124.1625 351053.8029 -13.6892 -14.3789 PRESSURE: 46856500 144.121 -116.268 179.612 -116.268 71.7418 25.0541 179.612 25.0541 -601.914 GPRESSURE: 46856500 50.2205 -399.569 144.203 -41.7522 64.283 -59.2133 244.595 40.7662 -409.524 PRESSAVG: 46856500 14.4193 -40.293 11.6913 -40.293 9.6843 -13.8244 11.6913 -13.8244 -1.9658 GPRESSAVG: 46856500 12.4682 -41.1601 12.1631 -40.9514 9.00266 -14.2922 9.9843 -14.6794 -0.464253 TIMING: 46856500 CPU: 79134.8, 0.00968243/step Wall: 79134.8, 0.00968243/step, 8.45464 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46856500 1955.9008 10487.7946 6925.7869 86.9125 -81366.5447 576.1210 0.0000 0.0000 24515.9238 -36818.1051 311.5515 -61334.0289 -36648.4874 311.6366 -128.6836 -98.3402 350913.0637 7.3793 7.0022 LDB: ============= START OF LOAD BALANCING ============== 79140.8 LDB: ============== END OF LOAD BALANCING =============== 79140.8 LDB: =============== DONE WITH MIGRATION ================ 79140.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79141.2 LDB: Largest compute 2612 load 0.044321 is 13.4% of average load 0.330548 LDB: Average compute 0.012518 is 3.8% of average load 0.330548 LDB: TIME 79141.2 LOAD: AVG 0.330548 MAX 0.354859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79141.2 LOAD: AVG 0.330548 MAX 0.354859 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79141.2 LOAD: AVG 0.330548 MAX 0.348779 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79141.2 LDB: =============== DONE WITH MIGRATION ================ 79141.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46857000 42.6137 328.369 -133.594 328.369 228.639 135.946 -133.594 135.946 -261.571 GPRESSURE: 46857000 95.916 283.786 -96.526 192.919 258.782 303.938 -65.8231 -130.819 -287.407 PRESSAVG: 46857000 17.9717 -22.9669 22.9034 -22.9669 46.3947 -15.0634 22.9034 -15.0634 -10.595 GPRESSAVG: 46857000 17.7581 -22.9082 25.3713 -23.5392 46.7647 -12.6739 22.3507 -14.7992 -10.405 TIMING: 46857000 CPU: 79139.6, 0.00967463/step Wall: 79139.6, 0.00967462/step, 8.44648 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46857000 1943.3765 10480.0968 6917.2824 100.9369 -81322.0003 346.8499 0.0000 0.0000 24327.0334 -37206.4243 309.1511 -61533.4577 -37036.4955 311.6574 3.2273 22.4302 349246.2284 17.9238 18.0393 PRESSURE: 46857500 -293.442 -177.605 -289.403 -177.605 -308.941 -306.167 -289.403 -306.167 -257.782 GPRESSURE: 46857500 -159.299 -245.902 -396.188 -290.805 -433.287 -408.704 -82.4609 -201.019 -260.995 PRESSAVG: 46857500 12.7367 0.896732 -65.7832 0.896732 -51.6279 -35.7252 -65.7832 -35.7252 -35.3491 GPRESSAVG: 46857500 12.9222 0.756598 -65.754 0.493974 -52.8908 -37.5317 -64.8199 -34.3044 -34.283 TIMING: 46857500 CPU: 79144.5, 0.0096965/step Wall: 79144.5, 0.0096965/step, 8.46424 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46857500 1952.4236 10459.5039 6951.3058 97.1609 -81261.9812 431.5266 0.0000 0.0000 24536.2901 -36833.7704 311.8104 -61370.0604 -36653.4689 310.6789 -286.7220 -284.5272 349752.7673 -24.7468 -24.7505 PRESSURE: 46858000 174.043 -323.041 -150.576 -323.041 -364.096 -278.258 -150.576 -278.258 320.195 GPRESSURE: 46858000 84.5005 -53.833 -120.878 -248.76 -253.363 -267.584 20.056 -108.33 259.412 PRESSAVG: 46858000 52.8703 -25.5316 -21.5862 -25.5316 -19.731 -26.0738 -21.5862 -26.0738 11.7726 GPRESSAVG: 46858000 54.1335 -26.709 -19.9507 -27.3153 -20.3547 -26.6515 -22.0368 -25.5363 12.574 TIMING: 46858000 CPU: 79149.3, 0.00968899/step Wall: 79149.3, 0.00968899/step, 8.45634 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46858000 1874.7893 10462.1788 6926.7183 83.1335 -81458.6593 648.2351 0.0000 0.0000 24367.2506 -37096.3536 309.6622 -61463.6042 -36914.6495 312.0252 43.3804 30.1833 350547.5374 14.9706 15.4509 PRESSURE: 46858500 214.186 -150.549 163.426 -150.549 171.03 190.929 163.426 190.929 -45.5934 GPRESSURE: 46858500 360.573 -51.3507 75.6212 -121.976 213.771 63.3621 378.188 148.106 -118.635 PRESSAVG: 46858500 34.4267 -2.50379 -28.0437 -2.50379 -35.4937 45.3758 -28.0437 45.3758 4.21038 GPRESSAVG: 46858500 34.3745 -1.46496 -27.2912 -0.279062 -35.5166 43.3483 -26.88 45.4179 4.15512 TIMING: 46858500 CPU: 79154.1, 0.00965316/step Wall: 79154.1, 0.00965316/step, 8.42372 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46858500 1878.2963 10425.5580 6920.3566 111.0883 -81363.8534 475.3608 0.0000 0.0000 24561.9070 -36991.2865 312.1359 -61553.1935 -36815.1504 311.1961 113.2076 151.9029 350988.2385 1.0478 1.0044 LDB: ============= START OF LOAD BALANCING ============== 79156.3 LDB: ============== END OF LOAD BALANCING =============== 79156.3 LDB: =============== DONE WITH MIGRATION ================ 79156.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79156.7 LDB: Largest compute 98 load 0.044767 is 13.5% of average load 0.330883 LDB: Average compute 0.012460 is 3.8% of average load 0.330883 LDB: TIME 79156.7 LOAD: AVG 0.330883 MAX 0.352731 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79156.7 LOAD: AVG 0.330883 MAX 0.352731 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79156.7 LOAD: AVG 0.330883 MAX 0.34962 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79156.7 LDB: =============== DONE WITH MIGRATION ================ 79156.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46859000 -372.783 -282.976 -71.4519 -282.976 -418.857 -114.219 -71.4519 -114.219 92.448 GPRESSURE: 46859000 -332.134 -201.694 -59.2554 -189.604 -402.969 -111.717 2.21119 63.9835 52.0295 PRESSAVG: 46859000 -12.6619 -25.177 25.5423 -25.177 11.526 46.1706 25.5423 46.1706 27.5825 GPRESSAVG: 46859000 -11.8027 -21.8799 26.9498 -27.4882 11.8825 49.8297 24.6212 46.9151 26.519 TIMING: 46859000 CPU: 79159, 0.00962658/step Wall: 79159, 0.00962658/step, 8.39919 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46859000 2013.1579 10466.5951 6949.9331 87.5127 -81666.3115 686.0599 0.0000 0.0000 24402.6078 -37060.4450 310.1115 -61463.0528 -36891.1680 310.6031 -233.0638 -227.6913 351175.5278 8.8155 8.8663 PRESSURE: 46859500 347.593 490.66 257.257 490.66 239.937 20.1022 257.257 20.1022 152.966 GPRESSURE: 46859500 371.872 456.989 257.871 396.351 275.942 -121.586 148.693 -119.328 160.51 PRESSAVG: 46859500 -47.1426 41.4828 -59.154 41.4828 11.5217 2.13476 -59.154 2.13476 36.9571 GPRESSAVG: 46859500 -48.8696 41.8285 -59.1422 45.1682 12.4165 0.061658 -61.3687 1.44196 36.4321 TIMING: 46859500 CPU: 79163.8, 0.00965847/step Wall: 79163.8, 0.00965847/step, 8.42568 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46859500 1912.7105 10354.0291 6959.4476 91.3393 -81575.2278 691.5484 0.0000 0.0000 24583.3706 -36982.7823 312.4087 -61566.1528 -36804.5307 311.3082 246.8316 269.4414 349610.7561 0.4454 -0.0070 WRITING COORDINATES TO DCD FILE AT STEP 46860000 WRITING COORDINATES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46860000 259.177 357.196 502.09 357.196 153.594 -247.187 502.09 -247.187 -167.872 GPRESSURE: 46860000 269.039 418.514 552.813 334.97 185.514 -251.572 388.206 -96.5667 -162.053 PRESSAVG: 46860000 34.8869 62.63 12.769 62.63 3.52849 -60.1703 12.769 -60.1703 11.8425 GPRESSAVG: 46860000 35.0076 62.899 10.9568 61.3384 4.60117 -61.4079 11.6678 -59.4843 11.417 TIMING: 46860000 CPU: 79168.6, 0.00969143/step Wall: 79168.6, 0.00969143/step, 8.45308 hours remaining, 3951.871094 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: 46860000 1860.3168 10369.9874 6907.6158 101.4000 -81635.1764 697.0305 0.0000 0.0000 24461.1096 -37237.7163 310.8550 -61698.8259 -37057.9563 311.0036 81.6331 97.4997 349908.2210 16.7526 17.0086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46860000 LDB: ============= START OF LOAD BALANCING ============== 79171.8 LDB: ============== END OF LOAD BALANCING =============== 79171.8 LDB: =============== DONE WITH MIGRATION ================ 79171.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79172.2 LDB: Largest compute 2527 load 0.043714 is 13.2% of average load 0.331113 LDB: Average compute 0.012517 is 3.8% of average load 0.331113 LDB: TIME 79172.2 LOAD: AVG 0.331113 MAX 0.359617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79172.2 LOAD: AVG 0.331113 MAX 0.359617 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79172.2 LOAD: AVG 0.331113 MAX 0.349935 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79172.2 LDB: =============== DONE WITH MIGRATION ================ 79172.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46860500 70.2186 -56.392 -97.5115 -56.392 169.772 -71.566 -97.5115 -71.566 615.286 GPRESSURE: 46860500 81.3682 6.44037 -14.362 -22.0312 157.713 -83.7748 -148.062 -62.887 672.107 PRESSAVG: 46860500 7.43329 -4.13792 16.4826 -4.13792 -4.04767 45.1222 16.4826 45.1222 -20.9143 GPRESSAVG: 46860500 7.92321 -5.711 16.2213 -4.03317 -2.78664 46.7391 18.3413 43.7687 -19.1433 TIMING: 46860500 CPU: 79173.5, 0.00979429/step Wall: 79173.5, 0.00979429/step, 8.54144 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46860500 1962.1806 10378.0734 6941.8731 77.0700 -81433.5530 702.0652 0.0000 0.0000 24505.7073 -36866.5833 311.4217 -61372.2906 -36694.8500 310.0071 285.0924 303.7296 348424.0204 -5.8429 -4.6689 PRESSURE: 46861000 -552.526 -28.9742 102.561 -28.9742 -293.647 -197.271 102.561 -197.271 -176.446 GPRESSURE: 46861000 -390.409 114.582 58.4222 144.999 -370.792 -266.644 233.976 -144.748 -178.827 PRESSAVG: 46861000 8.15143 25.957 9.57322 25.957 50.6506 60.4692 9.57322 60.4692 19.0285 GPRESSAVG: 46861000 8.03448 25.2182 10.3068 23.8945 50.7244 60.3344 9.90664 61.5455 19.1097 TIMING: 46861000 CPU: 79178.4, 0.00977381/step Wall: 79178.4, 0.00977381/step, 8.52222 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46861000 1934.8921 10314.6255 6937.4996 88.5916 -81598.0331 527.8060 0.0000 0.0000 24774.8625 -37019.7557 314.8422 -61794.6183 -36839.1437 311.6505 -340.8730 -313.3429 348428.7424 25.9435 25.9562 PRESSURE: 46861500 -804.428 -256.055 -20.2347 -256.055 109.895 338.426 -20.2347 338.426 -542.496 GPRESSURE: 46861500 -661.597 -187.569 -120.921 -339.601 31.3913 200.851 37.7746 300.143 -504.577 PRESSAVG: 46861500 62.4669 -2.63796 30.9097 -2.63796 36.2811 12.2918 30.9097 12.2918 3.48367 GPRESSAVG: 46861500 63.2104 -4.33214 31.3379 -1.58411 37.616 12.5654 31.1216 10.9712 2.37184 TIMING: 46861500 CPU: 79183.3, 0.00974794/step Wall: 79183.3, 0.00974794/step, 8.4983 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46861500 1943.7479 10402.4440 6991.9736 93.0595 -81706.8765 637.6489 0.0000 0.0000 24569.4439 -37068.5588 312.2317 -61638.0027 -36886.6633 310.2885 -412.3429 -378.2610 350711.1598 34.0772 34.3994 LDB: ============= START OF LOAD BALANCING ============== 79187.4 LDB: ============== END OF LOAD BALANCING =============== 79187.4 LDB: =============== DONE WITH MIGRATION ================ 79187.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79187.8 LDB: Largest compute 2527 load 0.045896 is 13.9% of average load 0.330317 LDB: Average compute 0.012518 is 3.8% of average load 0.330317 LDB: TIME 79187.8 LOAD: AVG 0.330317 MAX 0.35048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79187.8 LOAD: AVG 0.330317 MAX 0.35048 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79187.8 LOAD: AVG 0.330317 MAX 0.349909 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79187.8 LDB: =============== DONE WITH MIGRATION ================ 79187.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46862000 -377.57 -61.4046 370.721 -61.4046 -408.923 36.1798 370.721 36.1798 40.7853 GPRESSURE: 46862000 -333.552 136.759 338.162 -134.484 -407.426 204.72 435.355 74.3861 64.6696 PRESSAVG: 46862000 21.7116 58.155 9.24049 58.155 -2.54376 39.2618 9.24049 39.2618 19.9785 GPRESSAVG: 46862000 21.6231 58.3281 7.49084 55.5471 -2.82711 36.9374 9.00343 38.8279 19.3429 TIMING: 46862000 CPU: 79188.1, 0.00972103/step Wall: 79188.1, 0.00972103/step, 8.4735 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46862000 1889.8071 10334.5547 6975.4529 94.1859 -81601.2718 597.3096 0.0000 0.0000 24562.8002 -37147.1614 312.1473 -61709.9615 -36979.3162 311.0105 -248.5691 -225.4361 348005.9991 13.0488 12.7130 PRESSURE: 46862500 257.401 -5.20949 -81.84 -5.20949 -197.393 158.84 -81.84 158.84 227.164 GPRESSURE: 46862500 408.699 104.256 139.411 38.2478 -188.543 98.195 -171.775 135.815 70.2022 PRESSAVG: 46862500 38.8205 -18.565 -48.4234 -18.565 7.85224 125.266 -48.4234 125.266 37.2451 GPRESSAVG: 46862500 39.8084 -19.4929 -46.435 -19.4685 6.40875 126.771 -48.5564 123.834 37.3273 TIMING: 46862500 CPU: 79193, 0.00968495/step Wall: 79193, 0.00968495/step, 8.4407 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46862500 1888.1013 10439.1838 6933.4005 85.3085 -81922.0983 719.2363 0.0000 0.0000 24542.2204 -37314.6475 311.8857 -61856.8679 -37136.5099 309.6898 95.7241 96.7860 348724.0573 27.9726 27.8481 PRESSURE: 46863000 292.864 25.0938 261.536 25.0938 526.588 -19.9102 261.536 -19.9102 381.551 GPRESSURE: 46863000 333.836 64.3828 137.331 32.4245 551.718 83.1616 263.873 202.145 418.003 PRESSAVG: 46863000 -36.5342 -40.0286 -20.8589 -40.0286 6.28866 68.1757 -20.8589 68.1757 -19.429 GPRESSAVG: 46863000 -36.7908 -40.8319 -22.3335 -40.6444 6.40406 68.2012 -21.0755 68.0909 -18.5927 TIMING: 46863000 CPU: 79197.8, 0.0097008/step Wall: 79197.8, 0.0097008/step, 8.45317 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46863000 1952.6356 10576.1972 6869.4898 88.5775 -81618.1072 724.1927 0.0000 0.0000 24340.3619 -37066.6526 309.3205 -61407.0145 -36900.9914 310.1468 400.3343 434.5187 348248.2761 -16.5582 -16.3265 LDB: ============= START OF LOAD BALANCING ============== 79202.9 LDB: ============== END OF LOAD BALANCING =============== 79202.9 LDB: =============== DONE WITH MIGRATION ================ 79202.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79203.3 LDB: Largest compute 91 load 0.044780 is 13.5% of average load 0.330735 LDB: Average compute 0.012522 is 3.8% of average load 0.330735 LDB: TIME 79203.3 LOAD: AVG 0.330735 MAX 0.356331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79203.3 LOAD: AVG 0.330735 MAX 0.356331 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79203.3 LOAD: AVG 0.330735 MAX 0.350009 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79203.3 LDB: =============== DONE WITH MIGRATION ================ 79203.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46863500 -157.762 -200.989 -38.1283 -200.989 -106.447 87.8502 -38.1283 87.8502 -228.677 GPRESSURE: 46863500 -193.872 -149.209 17.3447 -262.503 -85.9402 0.446624 7.84361 108.625 -199.666 PRESSAVG: 46863500 14.2304 -58.7719 29.2165 -58.7719 21.4283 20.9273 29.2165 20.9273 23.3286 GPRESSAVG: 46863500 14.5168 -58.3543 28.7152 -58.8749 22.2646 20.7496 30.0079 21.607 24.2472 TIMING: 46863500 CPU: 79202.7, 0.00966255/step Wall: 79202.7, 0.00966255/step, 8.4185 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46863500 1878.4899 10546.7538 6884.3748 91.0194 -81270.5727 500.6148 0.0000 0.0000 24289.2720 -37080.0481 308.6712 -61369.3201 -36909.9864 310.4773 -164.2954 -159.8261 349640.4667 19.6624 20.3428 PRESSURE: 46864000 -402.357 -222.174 -272.839 -222.174 -369.692 -243.874 -272.839 -243.874 -186.297 GPRESSURE: 46864000 -292.05 -404.917 -173.467 -297.441 -378.662 -248.362 -249.134 -390.222 -259.987 PRESSAVG: 46864000 -28.8141 -81.9192 2.90011 -81.9192 12.8839 -20.6047 2.90011 -20.6047 -1.87858 GPRESSAVG: 46864000 -30.0098 -83.6766 2.90524 -82.8332 11.6287 -20.8149 0.586377 -22.4222 -3.66529 TIMING: 46864000 CPU: 79207.5, 0.00970654/step Wall: 79207.5, 0.00970654/step, 8.45548 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46864000 1894.3235 10555.3260 6907.1420 94.2397 -81567.6933 561.1598 0.0000 0.0000 24358.3377 -37197.1646 309.5489 -61555.5023 -37017.7520 310.4823 -319.4488 -310.2331 351574.5646 -5.9363 -7.3488 PRESSURE: 46864500 -234.954 -24.9747 90.0677 -24.9747 -233.046 -309.838 90.0677 -309.838 -5.82921 GPRESSURE: 46864500 -306.252 -10.4579 36.3575 -67.4745 -194.972 -284.136 64.506 -145.927 106.457 PRESSAVG: 46864500 -38.9852 17.2516 -18.0114 17.2516 40.2979 5.07812 -18.0114 5.07812 0.0697221 GPRESSAVG: 46864500 -38.22 18.1978 -17.2458 17.5541 39.6939 3.30187 -15.4813 5.24203 0.0777487 TIMING: 46864500 CPU: 79212.4, 0.00967335/step Wall: 79212.4, 0.00967335/step, 8.42522 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46864500 1868.8947 10474.4016 6993.8097 92.1606 -81751.6560 838.3627 0.0000 0.0000 24215.0526 -37268.9741 307.7280 -61484.0268 -37099.9348 309.4965 -157.9430 -131.5887 349310.0326 0.4608 0.5172 LDB: ============= START OF LOAD BALANCING ============== 79218.4 LDB: ============== END OF LOAD BALANCING =============== 79218.4 LDB: =============== DONE WITH MIGRATION ================ 79218.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79218.8 LDB: Largest compute 2527 load 0.046273 is 14.0% of average load 0.330634 LDB: Average compute 0.012458 is 3.8% of average load 0.330634 LDB: TIME 79218.8 LOAD: AVG 0.330634 MAX 0.352819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79218.8 LOAD: AVG 0.330634 MAX 0.352819 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79218.8 LOAD: AVG 0.330634 MAX 0.349272 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79218.8 LDB: =============== DONE WITH MIGRATION ================ 79218.8 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 -430.432 90.8352 141.738 90.8352 -805.636 -217.01 141.738 -217.01 781.32 GPRESSURE: 46865000 -472.722 6.53271 80.8264 -170.361 -618.261 -172.118 86.2542 -274.041 669.668 PRESSAVG: 46865000 33.2551 -35.0246 34.1392 -35.0246 -8.16732 -18.7921 34.1392 -18.7921 13.4266 GPRESSAVG: 46865000 32.2736 -34.6785 35.983 -35.0824 -8.82079 -19.1629 34.2213 -19.4926 13.4792 TIMING: 46865000 CPU: 79217.3, 0.00983771/step Wall: 79217.3, 0.0098377/step, 8.567 hours remaining, 3951.871094 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: 46865000 1892.0444 10378.2469 6982.5397 83.1384 -81283.2080 477.5585 0.0000 0.0000 24188.7823 -37280.8977 307.3942 -61469.6800 -37106.5948 309.7196 -151.5826 -140.4383 351741.0127 12.8381 12.3107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46865000 PRESSURE: 46865500 -5.12562 -152.725 -19.2272 -152.725 299.482 -53.8781 -19.2272 -53.8781 -39.7915 GPRESSURE: 46865500 80.0477 -121.62 135.737 -142.495 204.198 22.4314 62.9428 -84.3546 62.6756 PRESSAVG: 46865500 -45.9315 -21.1175 40.8079 -21.1175 46.7325 -28.877 40.8079 -28.877 -32.1983 GPRESSAVG: 46865500 -47.0841 -20.3363 39.9273 -20.5902 47.3667 -26.1907 40.6799 -28.7187 -32.7482 TIMING: 46865500 CPU: 79222.1, 0.00973965/step Wall: 79222.1, 0.00973965/step, 8.48026 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46865500 1866.4792 10508.5620 6965.1047 88.7467 -81502.0547 703.7425 0.0000 0.0000 24472.7059 -36896.7137 311.0023 -61369.4196 -36723.5933 311.0740 84.8550 115.6405 349918.2320 -10.4657 -10.8219 PRESSURE: 46866000 790.289 -37.0497 -85.6298 -37.0497 133.429 -179.031 -85.6298 -179.031 841.375 GPRESSURE: 46866000 622.444 58.3316 -179.112 5.42227 233.234 -215.987 117.272 -310.039 976.087 PRESSAVG: 46866000 53.6038 16.6114 22.7713 16.6114 33.9987 -18.0909 22.7713 -18.0909 28.8404 GPRESSAVG: 46866000 54.7612 16.402 22.8902 18.2588 32.9675 -19.4136 22.5089 -19.3427 30.0744 TIMING: 46866000 CPU: 79227, 0.00973509/step Wall: 79227, 0.00973509/step, 8.47494 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46866000 1860.3649 10478.6729 7000.0456 92.9021 -81658.2083 657.8306 0.0000 0.0000 24415.3962 -37152.9960 310.2740 -61568.3923 -36974.5883 310.2101 588.3644 610.5885 349254.8055 38.8143 39.2677 PRESSURE: 46866500 -226.838 449.087 283.079 449.087 273.335 -148.955 283.079 -148.955 -295.691 GPRESSURE: 46866500 -213.704 342.758 267.166 287.951 322.819 -35.0265 246.692 -261.729 -328.427 PRESSAVG: 46866500 -14.2413 77.3993 6.74221 77.3993 -27.068 7.06134 6.74221 7.06134 -23.1656 GPRESSAVG: 46866500 -14.372 76.6682 7.63632 76.0194 -26.4494 7.26617 6.0459 7.65623 -23.0084 TIMING: 46866500 CPU: 79231.9, 0.00977304/step Wall: 79231.9, 0.00977304/step, 8.50661 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46866500 1926.8567 10545.7390 6960.2780 74.7927 -81678.3239 662.7671 0.0000 0.0000 24387.9327 -37119.9577 309.9250 -61507.8904 -36938.1334 310.6671 -83.0647 -73.1041 351459.5397 -21.4916 -21.2766 LDB: ============= START OF LOAD BALANCING ============== 79234.1 LDB: ============== END OF LOAD BALANCING =============== 79234.1 LDB: =============== DONE WITH MIGRATION ================ 79234.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79234.5 LDB: Largest compute 2612 load 0.042977 is 13.0% of average load 0.329959 LDB: Average compute 0.012467 is 3.8% of average load 0.329959 LDB: TIME 79234.5 LOAD: AVG 0.329959 MAX 0.349744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79234.5 LOAD: AVG 0.329959 MAX 0.349744 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79234.5 LOAD: AVG 0.329959 MAX 0.348855 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79234.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79234.5 PRESSURE: 46867000 -226.901 228.417 6.93335 228.417 278.945 -134.09 6.93335 -134.09 -83.1325 GPRESSURE: 46867000 -130.241 112.661 32.5679 300.316 289.781 -113.189 -78.225 -245.842 -200.69 PRESSAVG: 46867000 5.21934 46.7178 19.9165 46.7178 30.6446 2.69332 19.9165 2.69332 8.32972 GPRESSAVG: 46867000 7.33349 48.1954 20.4981 46.3401 29.7123 0.0737675 20.0621 2.09679 9.07951 TIMING: 46867000 CPU: 79236.8, 0.00975531/step Wall: 79236.8, 0.00975531/step, 8.48983 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46867000 1955.8612 10333.3649 6969.7721 87.6209 -81274.2177 611.9319 0.0000 0.0000 24582.9965 -36732.6702 312.4039 -61315.6666 -36552.6887 311.1733 -10.3631 -13.7169 349265.2526 14.7312 15.3751 PRESSURE: 46867500 -556.838 118.964 -362.048 118.964 -946.58 257.765 -362.048 257.765 -332.343 GPRESSURE: 46867500 -508.964 113.665 -202.224 79.4269 -881.425 232.571 -258.62 37.8344 -357.065 PRESSAVG: 46867500 -18.1978 -24.9881 20.2781 -24.9881 17.2307 5.17616 20.2781 5.17616 -22.2151 GPRESSAVG: 46867500 -18.7865 -23.826 19.3008 -25.7661 17.8141 7.07403 22.1782 5.07357 -22.7924 TIMING: 46867500 CPU: 79241.6, 0.0097031/step Wall: 79241.6, 0.0097031/step, 8.44305 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46867500 1963.1283 10471.1685 6898.3845 84.7950 -81085.4281 507.2171 0.0000 0.0000 24278.2924 -36882.4423 308.5317 -61160.7347 -36709.6599 310.6376 -611.9204 -582.4848 351134.1666 -7.7274 -7.9216 PRESSURE: 46868000 376.366 -151.819 139.116 -151.819 259.32 -133.562 139.116 -133.562 230.144 GPRESSURE: 46868000 379.422 -45.5152 58.0138 -3.64803 391.09 -214.306 137.009 -251.695 173.919 PRESSAVG: 46868000 16.8083 -20.8095 -40.0282 -20.8095 -24.2778 -9.45103 -40.0282 -9.45103 -10.9179 GPRESSAVG: 46868000 18.387 -21.6093 -40.2968 -21.5522 -24.3603 -10.6888 -40.8024 -9.45172 -10.4114 TIMING: 46868000 CPU: 79246.5, 0.00966378/step Wall: 79246.5, 0.00966378/step, 8.40749 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46868000 1883.0650 10462.6966 6941.3728 85.4837 -81398.1186 649.9279 0.0000 0.0000 24774.8143 -36600.7582 314.8416 -61375.5725 -36413.4914 312.3553 288.6102 314.8104 350359.3714 -6.1291 -5.4616 LDB: ============= START OF LOAD BALANCING ============== 79249.6 LDB: ============== END OF LOAD BALANCING =============== 79249.6 LDB: =============== DONE WITH MIGRATION ================ 79249.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79250 LDB: Largest compute 2746 load 0.043864 is 13.3% of average load 0.329186 LDB: Average compute 0.012447 is 3.8% of average load 0.329186 LDB: TIME 79250 LOAD: AVG 0.329186 MAX 0.354903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79250 LOAD: AVG 0.329186 MAX 0.354903 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79250 LOAD: AVG 0.329186 MAX 0.346946 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79250 LDB: =============== DONE WITH MIGRATION ================ 79250 Info: useSync: 1 useProxySync: 0 PRESSURE: 46868500 570.403 -225.175 -52.8488 -225.175 179.56 347.347 -52.8488 347.347 57.4487 GPRESSURE: 46868500 457.189 -291.895 -181.353 -106.223 229.622 185.524 -232.938 304.332 173.329 PRESSAVG: 46868500 32.9467 -74.4005 -36.5853 -74.4005 -48.3926 -8.50308 -36.5853 -8.50308 -21.9524 GPRESSAVG: 46868500 33.3228 -72.7195 -35.6637 -74.5539 -48.6603 -8.63434 -37.7001 -9.85313 -20.1585 TIMING: 46868500 CPU: 79251.3, 0.00974483/step Wall: 79251.3, 0.00974483/step, 8.47665 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46868500 1908.1525 10428.8352 6920.0459 99.4152 -81261.8066 561.5774 0.0000 0.0000 24441.2504 -36902.5302 310.6026 -61343.7806 -36720.9031 311.9383 269.1371 286.7132 350331.7899 -12.4661 -11.8320 PRESSURE: 46869000 30.393 -33.2248 52.902 -33.2248 -288.273 -135.355 52.902 -135.355 194.63 GPRESSURE: 46869000 58.9964 -59.8335 132.26 85.2071 -353.199 -143.679 26.6325 131.978 231.546 PRESSAVG: 46869000 55.8711 -19.672 -25.4637 -19.672 -85.6583 7.5077 -25.4637 7.5077 3.55239 GPRESSAVG: 46869000 55.3554 -17.516 -26.2817 -19.809 -84.4156 9.6324 -22.1845 9.00198 3.75152 TIMING: 46869000 CPU: 79256.2, 0.00977738/step Wall: 79256.2, 0.00977738/step, 8.50361 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46869000 1899.7810 10423.9470 6966.5677 106.1981 -81568.5419 637.6617 0.0000 0.0000 24524.4360 -37009.9505 311.6597 -61534.3865 -36829.9095 310.6053 -21.0836 -20.8856 350209.6830 -8.7449 -8.4362 PRESSURE: 46869500 82.8591 78.5419 -148.52 78.5419 322.857 378.028 -148.52 378.028 -34.2257 GPRESSURE: 46869500 75.9638 37.2465 -66.7126 9.93136 352.839 343.339 145.416 471.101 -20.7569 PRESSAVG: 46869500 8.40294 3.73883 -8.67191 3.73883 47.204 -5.91863 -8.67191 -5.91863 33.9141 GPRESSAVG: 46869500 9.50626 3.95753 -7.53368 3.23196 46.3529 -6.70748 -8.03469 -5.92267 33.1686 TIMING: 46869500 CPU: 79261.1, 0.00973194/step Wall: 79261.1, 0.00973194/step, 8.46273 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46869500 1862.4988 10538.8393 6921.0651 85.4295 -81373.0192 588.4867 0.0000 0.0000 24452.8075 -36923.8923 310.7495 -61376.6999 -36739.6972 311.2663 123.8302 136.0152 350997.4284 29.8403 29.6759 LDB: ============= START OF LOAD BALANCING ============== 79265.2 LDB: ============== END OF LOAD BALANCING =============== 79265.2 LDB: =============== DONE WITH MIGRATION ================ 79265.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79265.6 LDB: Largest compute 2522 load 0.043408 is 13.1% of average load 0.330458 LDB: Average compute 0.012477 is 3.8% of average load 0.330458 LDB: TIME 79265.6 LOAD: AVG 0.330458 MAX 0.354435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79265.6 LOAD: AVG 0.330458 MAX 0.354435 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79265.6 LOAD: AVG 0.330458 MAX 0.348157 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79265.6 LDB: =============== DONE WITH MIGRATION ================ 79265.6 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 670.786 152.801 74.774 152.801 183.655 230.989 74.774 230.989 114.705 GPRESSURE: 46870000 647.882 107.584 90.8119 159.704 256.678 139.57 3.00484 346.865 94.2193 PRESSAVG: 46870000 -3.99642 22.0517 -53.9481 22.0517 -3.16385 17.9953 -53.9481 17.9953 9.92226 GPRESSAVG: 46870000 -5.98804 21.9559 -53.9399 24.3796 -2.53192 17.4733 -55.2824 17.8788 13.3857 TIMING: 46870000 CPU: 79266, 0.0098239/step Wall: 79266, 0.0098239/step, 8.54133 hours remaining, 3951.871094 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: 46870000 1875.5300 10411.7403 6956.1350 80.0053 -81455.8849 759.5386 0.0000 0.0000 24421.7463 -36951.1893 310.3547 -61372.9356 -36773.4030 310.4762 323.0490 332.9263 349998.4764 0.9207 1.6219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46870000 PRESSURE: 46870500 -268.363 93.92 -42.7271 93.92 -88.5833 -390.428 -42.7271 -390.428 -483.911 GPRESSURE: 46870500 -278.894 91.7706 -95.1473 151.688 -36.7451 -559.258 53.4945 -201.693 -546.563 PRESSAVG: 46870500 -26.0453 31.4033 -22.5786 31.4033 10.7439 -2.93379 -22.5786 -2.93379 8.36866 GPRESSAVG: 46870500 -26.6254 31.7158 -19.2057 32.2473 10.0723 -4.28756 -24.7943 -3.34195 8.08154 TIMING: 46870500 CPU: 79270.9, 0.00971929/step Wall: 79270.9, 0.00971929/step, 8.44903 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46870500 1888.8256 10419.4301 6878.9364 81.8747 -81130.8192 480.2410 0.0000 0.0000 24469.3186 -36912.1928 310.9593 -61381.5113 -36722.8161 311.2153 -280.2860 -287.4008 351870.6717 -2.3109 -2.8239 PRESSURE: 46871000 348.073 -152.712 9.65982 -152.712 -894.835 16.6489 9.65982 16.6489 -429.872 GPRESSURE: 46871000 244.689 -141.967 113.755 -184.794 -771.254 38.6419 88.3747 -165.133 -335.045 PRESSAVG: 46871000 6.00331 -3.07304 -7.54362 -3.07304 36.0845 -13.4148 -7.54362 -13.4148 34.4779 GPRESSAVG: 46871000 8.88011 -2.5814 -8.69205 -4.01504 33.5524 -14.2995 -7.86492 -12.7672 36.1431 TIMING: 46871000 CPU: 79275.7, 0.00972785/step Wall: 79275.7, 0.00972785/step, 8.45512 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46871000 1948.9351 10411.5321 6902.7037 91.2516 -81194.0771 432.6643 0.0000 0.0000 24443.4683 -36963.5220 310.6308 -61406.9903 -36791.3044 311.1930 -325.5449 -287.2032 350813.7686 25.5219 26.1919 LDB: ============= START OF LOAD BALANCING ============== 79280.8 LDB: ============== END OF LOAD BALANCING =============== 79280.8 LDB: =============== DONE WITH MIGRATION ================ 79280.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79281.2 LDB: Largest compute 2527 load 0.045290 is 13.7% of average load 0.329622 LDB: Average compute 0.012466 is 3.8% of average load 0.329622 LDB: TIME 79281.2 LOAD: AVG 0.329622 MAX 0.354929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79281.2 LOAD: AVG 0.329622 MAX 0.354929 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79281.2 LOAD: AVG 0.329622 MAX 0.349102 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79281.2 LDB: =============== DONE WITH MIGRATION ================ 79281.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46871500 90.7773 -266.941 61.122 -266.941 399.585 -60.623 61.122 -60.623 -172.541 GPRESSURE: 46871500 138.032 -324.713 -3.54385 -236.167 372.617 76.526 210.865 -239.332 -186.744 PRESSAVG: 46871500 7.67608 -26.4061 52.4705 -26.4061 45.6923 -11.4951 52.4705 -11.4951 0.250444 GPRESSAVG: 46871500 7.08246 -27.0033 53.2217 -27.0653 46.1915 -13.5363 53.4828 -12.295 1.30821 TIMING: 46871500 CPU: 79280.6, 0.00975582/step Wall: 79280.6, 0.00975582/step, 8.47808 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46871500 1951.8969 10642.2722 6902.5197 87.1732 -81515.5269 547.3530 0.0000 0.0000 24390.3334 -36993.9786 309.9555 -61384.3120 -36819.0994 310.7835 105.9404 107.9682 351069.5303 17.8730 18.1941 PRESSURE: 46872000 -130.149 28.4134 71.7391 28.4134 75.7412 -71.4117 71.7391 -71.4117 91.8058 GPRESSURE: 46872000 -122.403 36.5127 118.353 -8.31897 191.661 33.0221 -214.561 64.7994 -44.4405 PRESSAVG: 46872000 -15.7815 12.8948 24.818 12.8948 49.0986 11.7378 24.818 11.7378 -24.0075 GPRESSAVG: 46872000 -14.1212 12.1755 25.5529 13.3648 50.5159 11.48 22.7373 11.9242 -26.7096 TIMING: 46872000 CPU: 79285.5, 0.00977777/step Wall: 79285.5, 0.00977777/step, 8.4958 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46872000 1898.1506 10489.3744 6877.7555 96.8779 -81778.6434 608.4957 0.0000 0.0000 24387.3322 -37420.6570 309.9174 -61807.9892 -37236.9284 309.6731 12.4661 8.2724 348728.1172 3.1032 3.2284 PRESSURE: 46872500 71.0501 78.3709 297.626 78.3709 454.654 431.921 297.626 431.921 116.165 GPRESSURE: 46872500 257.07 5.31919 266.836 265.574 279.743 318.087 168.962 399.501 137.96 PRESSAVG: 46872500 -47.7992 -4.76402 -49.7747 -4.76402 82.6372 28.2323 -49.7747 28.2323 -8.4505 GPRESSAVG: 46872500 -46.3118 -3.85742 -50.8269 -3.89651 81.494 27.4493 -50.1222 29.3821 -7.46424 TIMING: 46872500 CPU: 79290.3, 0.0096807/step Wall: 79290.3, 0.00968071/step, 8.41011 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46872500 1918.9606 10335.8952 6867.1169 82.1614 -81715.1731 811.0452 0.0000 0.0000 24309.6269 -37390.3668 308.9299 -61699.9937 -37212.9472 308.9985 213.9565 224.9242 348942.2339 8.7959 9.2393 LDB: ============= START OF LOAD BALANCING ============== 79296.4 LDB: ============== END OF LOAD BALANCING =============== 79296.4 LDB: =============== DONE WITH MIGRATION ================ 79296.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79296.8 LDB: Largest compute 2523 load 0.043452 is 13.2% of average load 0.329891 LDB: Average compute 0.012475 is 3.8% of average load 0.329891 LDB: TIME 79296.8 LOAD: AVG 0.329891 MAX 0.351097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79296.8 LOAD: AVG 0.329891 MAX 0.351097 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79296.8 LOAD: AVG 0.329891 MAX 0.3485 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79296.8 LDB: =============== DONE WITH MIGRATION ================ 79296.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46873000 17.5828 -199.39 24.0537 -199.39 23.1499 9.64764 24.0537 9.64764 -230.668 GPRESSURE: 46873000 -158.1 -102.951 -9.69669 -205.477 160.35 -63.1576 -83.9105 -60.3355 -133.206 PRESSAVG: 46873000 2.23669 3.6268 -6.62509 3.6268 13.9901 80.2104 -6.62509 80.2104 14.0018 GPRESSAVG: 46873000 -1.39071 4.22492 -6.27581 0.513163 17.0047 81.8715 -5.96062 77.9152 15.4609 TIMING: 46873000 CPU: 79295.2, 0.00973993/step Wall: 79295.2, 0.00973993/step, 8.46021 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46873000 1866.9930 10407.2412 6877.9508 85.6275 -81402.8830 500.3365 0.0000 0.0000 24328.7026 -37336.0314 309.1723 -61664.7340 -37164.5810 308.7107 -63.3118 -43.6519 348602.2425 10.0762 10.3583 PRESSURE: 46873500 546.87 -142.677 -206.205 -142.677 31.6737 -406.632 -206.205 -406.632 231.797 GPRESSURE: 46873500 435.888 -206.271 -187.403 -55.3606 189.541 -380.323 -109.708 -385.45 258.796 PRESSAVG: 46873500 -18.147 11.1635 -12.2056 11.1635 -50.4572 5.95362 -12.2056 5.95362 -19.4252 GPRESSAVG: 46873500 -18.7228 11.4081 -11.0363 12.0965 -51.0439 4.44029 -9.94535 8.33537 -20.1541 TIMING: 46873500 CPU: 79300, 0.00967399/step Wall: 79300, 0.00967399/step, 8.40159 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46873500 1868.2159 10374.1516 6872.1638 90.1003 -81208.1199 405.3816 0.0000 0.0000 24388.3030 -37209.8036 309.9297 -61598.1066 -37037.8956 309.0539 270.1134 294.7417 350917.5577 -29.3431 -29.9736 PRESSURE: 46874000 -108.359 142.503 248.923 142.503 107.22 -284.861 248.923 -284.861 -452.899 GPRESSURE: 46874000 -105.583 83.2243 107.942 108.713 131.827 -357.591 251.784 -158.268 -393.767 PRESSAVG: 46874000 -39.4119 13.9005 -13.3213 13.9005 16.2384 -35.5908 -13.3213 -35.5908 -11.9552 GPRESSAVG: 46874000 -39.543 13.7104 -14.8466 13.3104 16.6992 -35.1301 -13.2465 -35.5383 -11.7103 TIMING: 46874000 CPU: 79304.9, 0.00968188/step Wall: 79304.9, 0.00968188/step, 8.4071 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46874000 1883.8101 10441.9790 6879.0489 75.2399 -81378.4837 488.9369 0.0000 0.0000 24440.3255 -37169.1434 310.5908 -61609.4689 -36997.1680 310.4200 -151.3459 -122.5080 349689.7143 -11.7095 -11.5180 PRESSURE: 46874500 189.875 -321.818 -81.7849 -321.818 -657.065 -109.711 -81.7849 -109.711 -419.039 GPRESSURE: 46874500 102.381 -233.008 123.898 -55.591 -540.223 -221.146 -240.982 3.66458 -391.193 PRESSAVG: 46874500 -76.3651 12.8645 5.41698 12.8645 44.4999 -51.0749 5.41698 -51.0749 -13.4874 GPRESSAVG: 46874500 -74.5204 14.0183 8.44081 13.6555 45.0044 -51.0198 3.43928 -52.1069 -13.2997 TIMING: 46874500 CPU: 79309.8, 0.00974975/step Wall: 79309.8, 0.00974975/step, 8.46468 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46874500 1923.7036 10255.8395 6914.0626 77.5188 -81494.6997 465.3001 0.0000 0.0000 24397.9183 -37460.3568 310.0519 -61858.2751 -37286.3175 308.4419 -295.4100 -276.3450 349079.1770 -15.1175 -14.2719 LDB: ============= START OF LOAD BALANCING ============== 79311.9 LDB: ============== END OF LOAD BALANCING =============== 79311.9 LDB: =============== DONE WITH MIGRATION ================ 79311.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79312.3 LDB: Largest compute 98 load 0.045625 is 13.8% of average load 0.329776 LDB: Average compute 0.012480 is 3.8% of average load 0.329776 LDB: TIME 79312.3 LOAD: AVG 0.329776 MAX 0.356985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79312.3 LOAD: AVG 0.329776 MAX 0.356985 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79312.3 LOAD: AVG 0.329776 MAX 0.349081 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79312.3 LDB: =============== DONE WITH MIGRATION ================ 79312.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46875000 WRITING COORDINATES TO RESTART FILE AT STEP 46875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46875000 247.837 133.149 -192.369 133.149 -18.9235 -168.26 -192.369 -168.26 -215.801 GPRESSURE: 46875000 203.483 162.005 -209.122 378.307 90.9464 -82.4873 -66.6626 -69.1937 -250.3 PRESSAVG: 46875000 29.5598 -1.31056 -9.37156 -1.31056 -2.48509 -4.9477 -9.37156 -4.9477 -9.4474 GPRESSAVG: 46875000 29.4826 -1.67504 -11.2408 -2.01826 -3.42142 -4.65017 -8.55121 -4.59552 -8.92435 TIMING: 46875000 CPU: 79314.6, 0.00972046/step Wall: 79314.6, 0.00972046/step, 8.4379 hours remaining, 3951.871094 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: 46875000 1898.7919 10369.9188 6887.8468 87.0847 -81573.4068 669.6346 0.0000 0.0000 24423.6597 -37236.4704 310.3790 -61660.1300 -37056.1393 309.6507 4.3708 14.7097 349350.8843 5.8758 5.7123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46875000 PRESSURE: 46875500 248.102 -308.81 264.275 -308.81 -84.771 175.204 264.275 175.204 -491.412 GPRESSURE: 46875500 222.288 -350.018 242.818 -78.0167 -168.45 290.399 232.508 144.164 -348.886 PRESSAVG: 46875500 2.81174 -10.213 -15.2801 -10.213 4.74084 -40.7715 -15.2801 -40.7715 -1.44984 GPRESSAVG: 46875500 1.0878 -11.2597 -15.6036 -9.31567 5.53646 -40.415 -15.2875 -39.6894 -2.72531 TIMING: 46875500 CPU: 79319.5, 0.00966872/step Wall: 79319.5, 0.00966872/step, 8.39165 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46875500 1918.6830 10341.0445 6808.5459 90.5752 -81321.1086 401.8687 0.0000 0.0000 24310.1432 -37450.2481 308.9365 -61760.3913 -37272.8200 309.5818 -109.3603 -98.3490 348973.4680 2.0342 1.2997 PRESSURE: 46876000 115.678 68.5672 -16.2624 68.5672 -135.518 -257.2 -16.2624 -257.2 76.3153 GPRESSURE: 46876000 164.066 -37.0058 -28.3338 124.802 -140.827 -185.677 36.9937 -159.363 67.1287 PRESSAVG: 46876000 -15.0502 -65.5409 14.9282 -65.5409 -1.23497 -19.0351 14.9282 -19.0351 8.58778 GPRESSAVG: 46876000 -14.7813 -64.3205 15.0662 -66.3244 1.15022 -20.4417 14.5359 -20.8364 7.85561 TIMING: 46876000 CPU: 79324.3, 0.00969031/step Wall: 79324.3, 0.00969031/step, 8.40904 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46876000 1899.7031 10437.8811 6920.6869 85.7977 -81412.5633 502.2547 0.0000 0.0000 24281.6924 -37284.5474 308.5749 -61566.2398 -37108.7779 308.7277 18.8251 30.1225 349229.4728 -2.5658 -1.9252 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 ============== 79327.8 LDB: Largest compute 98 load 0.044150 is 13.4% of average load 0.330609 LDB: Average compute 0.012512 is 3.8% of average load 0.330609 LDB: TIME 79327.8 LOAD: AVG 0.330609 MAX 0.356586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79327.8 LOAD: AVG 0.330609 MAX 0.356586 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79327.8 LOAD: AVG 0.330609 MAX 0.348633 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79327.8 LDB: =============== DONE WITH MIGRATION ================ 79327.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46876500 -13.2768 -23.2358 -206.649 -23.2358 131.943 209.828 -206.649 209.828 -561.602 GPRESSURE: 46876500 -33.0542 -170.542 -208.472 1.53331 18.5202 72.2039 -75.241 143.274 -427.128 PRESSAVG: 46876500 67.4565 -25.9834 62.5871 -25.9834 -23.3697 -22.0905 62.5871 -22.0905 11.9779 GPRESSAVG: 46876500 67.207 -26.6838 62.9628 -23.7934 -23.8613 -22.9469 62.1809 -21.9307 12.5011 TIMING: 46876500 CPU: 79329.2, 0.00970801/step Wall: 79329.2, 0.00970801/step, 8.42305 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46876500 1901.8623 10375.3035 6852.3370 90.1468 -81179.5203 547.6810 0.0000 0.0000 24209.9599 -37202.2297 307.6633 -61412.1897 -37013.0203 309.7903 -147.6449 -147.2206 350972.0179 18.6882 18.6156 PRESSURE: 46877000 -96.7391 76.4768 45.7925 76.4767 -535.767 97.5578 45.7925 97.5578 -549.533 GPRESSURE: 46877000 -122.153 -22.896 96.5504 90.627 -423.688 192.061 234.732 138.829 -552.497 PRESSAVG: 46877000 26.1128 -47.4889 35.0601 -47.4889 -55.7848 71.4795 35.0601 71.4795 26.5416 GPRESSAVG: 46877000 27.062 -45.909 35.3337 -48.6022 -55.6506 73.0094 34.0985 71.953 25.6101 TIMING: 46877000 CPU: 79334, 0.00966019/step Wall: 79334, 0.00966019/step, 8.38022 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46877000 1957.1922 10346.0630 6886.9191 97.0340 -81370.3540 607.4522 0.0000 0.0000 24311.2856 -37164.4080 308.9510 -61475.6936 -36985.3875 309.3535 -394.0131 -366.1130 350800.9789 -1.0434 -0.9928 PRESSURE: 46877500 91.5491 -102.032 -93.1907 -102.032 -480.332 242.203 -93.1907 242.203 -100.804 GPRESSURE: 46877500 51.2804 -70.8623 -261.225 -89.694 -513.917 232.148 -84.5953 230.744 2.76574 PRESSAVG: 46877500 14.702 -45.6255 -14.7448 -45.6255 17.9434 7.71199 -14.7448 7.71199 14.1992 GPRESSAVG: 46877500 15.7056 -44.3524 -13.1511 -45.307 17.6049 6.55683 -12.8976 7.40734 14.0233 TIMING: 46877500 CPU: 79338.8, 0.00971957/step Wall: 79338.8, 0.00971957/step, 8.43038 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46877500 1916.9337 10541.2688 6933.7130 95.9394 -81309.0460 530.3449 0.0000 0.0000 24509.6085 -36781.2377 311.4713 -61290.8461 -36605.4595 310.7420 -163.1956 -153.2904 349569.4888 15.6149 15.7779 LDB: ============= START OF LOAD BALANCING ============== 79343 LDB: ============== END OF LOAD BALANCING =============== 79343 LDB: =============== DONE WITH MIGRATION ================ 79343 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79343.4 LDB: Largest compute 98 load 0.046316 is 14.0% of average load 0.330966 LDB: Average compute 0.012499 is 3.8% of average load 0.330966 LDB: TIME 79343.4 LOAD: AVG 0.330966 MAX 0.358462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79343.4 LOAD: AVG 0.330966 MAX 0.358462 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79343.4 LOAD: AVG 0.330966 MAX 0.349818 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79343.4 LDB: =============== DONE WITH MIGRATION ================ 79343.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46878000 188.66 24.5608 -267.653 24.5608 269.389 -690.372 -267.653 -690.372 17.3196 GPRESSURE: 46878000 184.025 162.547 -29.3746 -45.6766 340.942 -550.131 -290.271 -389.325 6.1817 PRESSAVG: 46878000 50.6988 -7.77804 47.2358 -7.77804 -30.2715 -9.81051 47.2358 -9.81051 -0.14897 GPRESSAVG: 46878000 51.8493 -7.96964 48.0421 -6.6649 -29.6823 -8.65571 47.332 -11.0012 0.226745 TIMING: 46878000 CPU: 79343.7, 0.00975596/step Wall: 79343.7, 0.00975596/step, 8.46059 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46878000 1870.8461 10466.2739 6951.7498 80.2638 -81514.9031 615.0880 0.0000 0.0000 24674.9835 -36855.6979 313.5729 -61530.6814 -36671.8049 311.7036 158.4563 177.0496 349685.4120 6.7594 7.4646 PRESSURE: 46878500 235.353 -23.415 -45.0898 -23.415 -495.335 74.9191 -45.0898 74.9191 316.572 GPRESSURE: 46878500 198.865 -38.8494 100.773 -10.7195 -423.468 62.7358 -67.9412 191.627 291.849 PRESSAVG: 46878500 54.1562 -19.9194 -31.5166 -19.9194 -56.2967 22.3729 -31.5166 22.3729 23.1559 GPRESSAVG: 46878500 53.3031 -18.7257 -31.9405 -19.1527 -57.3324 21.2766 -33.2201 22.8268 22.7887 TIMING: 46878500 CPU: 79348.6, 0.00970108/step Wall: 79348.6, 0.00970108/step, 8.41165 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46878500 1883.2360 10506.0793 6862.6533 93.4732 -81592.7582 464.9897 0.0000 0.0000 24380.4614 -37401.8652 309.8301 -61782.3267 -37217.2930 309.5557 18.8630 22.4152 349852.9831 7.0051 6.2531 PRESSURE: 46879000 -298.582 -171.172 81.6527 -171.172 -121.381 -153.239 81.6527 -153.239 174.057 GPRESSURE: 46879000 -220.144 -153.462 155.835 -35.0486 -69.5683 -154.441 332.702 -83.3816 111.115 PRESSAVG: 46879000 5.16155 20.5662 48.482 20.5662 -2.55079 -64.3692 48.482 -64.3692 32.7095 GPRESSAVG: 46879000 4.08263 20.7358 48.7003 19.2942 -3.91649 -63.6489 50.2489 -64.6586 31.7483 TIMING: 46879000 CPU: 79353.4, 0.00966138/step Wall: 79353.4, 0.00966139/step, 8.37588 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46879000 1872.8388 10546.7757 6921.8707 85.1076 -81447.3452 568.1614 0.0000 0.0000 24388.4449 -37064.1460 309.9315 -61452.5909 -36883.4613 310.1008 -81.9685 -59.5324 349038.9804 11.7734 10.6382 LDB: ============= START OF LOAD BALANCING ============== 79358.5 LDB: ============== END OF LOAD BALANCING =============== 79358.5 LDB: =============== DONE WITH MIGRATION ================ 79358.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79358.9 LDB: Largest compute 2527 load 0.044633 is 13.5% of average load 0.330712 LDB: Average compute 0.012490 is 3.8% of average load 0.330712 LDB: TIME 79358.9 LOAD: AVG 0.330712 MAX 0.356825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79358.9 LOAD: AVG 0.330712 MAX 0.356825 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79358.9 LOAD: AVG 0.330712 MAX 0.350304 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79358.9 LDB: =============== DONE WITH MIGRATION ================ 79358.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46879500 -16.2916 -257.023 312.637 -257.023 -212.378 18.0761 312.637 18.0761 -259.943 GPRESSURE: 46879500 -133.151 -232.103 281.193 -233.77 -74.3171 4.31701 159.098 -108.353 -239.568 PRESSAVG: 46879500 1.16581 -13.084 52.3032 -13.084 9.22804 -11.3527 52.3032 -11.3527 6.59353 GPRESSAVG: 46879500 1.223 -13.1744 50.7873 -13.3951 9.69624 -11.7693 54.0983 -12.797 6.42752 TIMING: 46879500 CPU: 79358.2, 0.00969445/step Wall: 79358.2, 0.00969445/step, 8.40321 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46879500 1931.0231 10441.8820 6923.9169 96.1802 -81530.3015 658.1391 0.0000 0.0000 24506.0404 -36973.1198 311.4260 -61479.1602 -36789.0823 310.5115 -162.8709 -149.0122 351332.5331 5.6625 5.7823 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 -191.253 86.5355 -263.651 86.5355 536.899 -63.1766 -263.651 -63.1766 -287.355 GPRESSURE: 46880000 -130.077 83.5355 -223.818 26.1723 471.063 105.784 -397.473 -193.146 -187.265 PRESSAVG: 46880000 -9.62284 7.49349 13.5787 7.49349 29.7815 0.376916 13.5787 0.376916 7.33591 GPRESSAVG: 46880000 -9.9419 7.01706 14.8666 7.29822 28.3072 -0.00990061 9.94966 0.957254 7.88035 TIMING: 46880000 CPU: 79363.1, 0.00974104/step Wall: 79363.1, 0.00974104/step, 8.44223 hours remaining, 3951.871094 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: 46880000 1876.8235 10378.1620 6898.0871 89.1517 -81452.4862 696.2263 0.0000 0.0000 24408.2712 -37105.7643 310.1835 -61514.0356 -36930.7891 310.3994 19.4302 51.2406 349077.0906 9.1648 8.7485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46880000 PRESSURE: 46880500 722.779 -308.19 -232.853 -308.19 313.164 -66.2943 -232.853 -66.2943 -288.716 GPRESSURE: 46880500 728.693 -316.581 -169.887 -336.478 269.672 18.2557 -93.2756 -70.1044 -239.353 PRESSAVG: 46880500 38.904 8.5578 -24.5066 8.5578 22.5167 -61.9946 -24.5066 -61.9946 13.1037 GPRESSAVG: 46880500 40.5688 8.37931 -24.4224 8.54055 22.7362 -61.4866 -22.451 -62.7004 12.0554 TIMING: 46880500 CPU: 79368, 0.00975949/step Wall: 79368, 0.00975949/step, 8.45687 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46880500 1883.3256 10418.7507 6896.3886 99.7778 -81233.0995 582.1233 0.0000 0.0000 24414.3814 -36938.3520 310.2611 -61352.7334 -36763.4419 310.4983 249.0756 253.0040 350681.0490 24.8414 25.1201 LDB: ============= START OF LOAD BALANCING ============== 79374.1 LDB: ============== END OF LOAD BALANCING =============== 79374.1 LDB: =============== DONE WITH MIGRATION ================ 79374.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79374.5 LDB: Largest compute 98 load 0.044859 is 13.6% of average load 0.329872 LDB: Average compute 0.012460 is 3.8% of average load 0.329872 LDB: TIME 79374.5 LOAD: AVG 0.329872 MAX 0.354855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79374.5 LOAD: AVG 0.329872 MAX 0.354855 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79374.5 LOAD: AVG 0.329872 MAX 0.348745 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79374.5 LDB: =============== DONE WITH MIGRATION ================ 79374.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46881000 23.583 103.599 366.061 103.599 -385.769 -227.473 366.061 -227.473 306.985 GPRESSURE: 46881000 -75.4063 123.43 312.383 147.916 -351.908 -238.522 192.478 -107.164 374.785 PRESSAVG: 46881000 42.4329 -12.2207 -2.65774 -12.2207 -32.2986 7.80443 -2.65774 7.80443 12.0482 GPRESSAVG: 46881000 41.0623 -13.6232 -0.0415114 -11.4701 -32.4732 5.97981 -6.36104 8.44739 11.5086 TIMING: 46881000 CPU: 79372.9, 0.00977151/step Wall: 79372.9, 0.00977151/step, 8.46593 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46881000 1923.4130 10596.6542 6906.0275 98.9253 -81199.7593 429.4718 0.0000 0.0000 24230.3621 -37014.9053 307.9226 -61245.2674 -36839.2125 310.8198 -18.4003 -17.5099 350295.8228 7.3942 6.6992 PRESSURE: 46881500 -49.771 174.141 -265.268 174.141 182.722 -155.671 -265.268 -155.671 535.092 GPRESSURE: 46881500 -111.366 32.3803 -169.947 288.364 139.627 -71.8864 -312.918 -8.96215 675.374 PRESSAVG: 46881500 -2.36701 -12.0527 8.44051 -12.0527 15.0338 7.6574 8.44051 7.6574 2.8198 GPRESSAVG: 46881500 -3.00219 -12.2535 7.84559 -7.87802 13.9955 8.51167 7.87976 6.3581 0.611722 TIMING: 46881500 CPU: 79377.7, 0.00968754/step Wall: 79377.7, 0.00968754/step, 8.39183 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46881500 1972.5196 10407.9901 6886.9866 87.7442 -81593.6806 724.3284 0.0000 0.0000 24487.7274 -37026.3843 311.1932 -61514.1117 -36847.1497 311.0391 222.6810 234.5449 350941.7544 5.1622 3.8683 PRESSURE: 46882000 158.532 -153.059 326.268 -153.059 25.2346 602.502 326.268 602.502 134.995 GPRESSURE: 46882000 347.712 -180.623 383.569 -160.975 38.1566 434.987 275.512 465.087 -13.1635 PRESSAVG: 46882000 -10.8598 -24.3795 72.7804 -24.3795 -11.6474 -5.06873 72.7804 -5.06873 -40.4899 GPRESSAVG: 46882000 -9.90772 -23.7886 73.439 -24.702 -12.32 -4.40405 74.0324 -4.35355 -40.1453 TIMING: 46882000 CPU: 79382.5, 0.00963943/step Wall: 79382.5, 0.00963943/step, 8.34882 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46882000 1892.3693 10490.7925 6925.5045 89.7047 -81589.0307 741.4390 0.0000 0.0000 24369.1385 -37080.0822 309.6862 -61449.2207 -36897.3510 310.4646 106.2537 124.2350 349526.2970 -20.9990 -20.7910 PRESSURE: 46882500 -296.965 -212.67 -129.086 -212.67 -185.584 -159.57 -129.086 -159.57 -83.3474 GPRESSURE: 46882500 -197.11 -328.768 -71.0083 -297.444 -265.104 -25.0566 -138.508 -179.184 -46.3579 PRESSAVG: 46882500 -4.81296 -29.9828 50.4419 -29.9828 5.26119 41.7176 50.4419 41.7176 -7.22357 GPRESSAVG: 46882500 -6.21804 -30.8207 50.0402 -29.6533 3.83894 42.0812 50.6606 41.2835 -7.41429 TIMING: 46882500 CPU: 79387.4, 0.00968176/step Wall: 79387.4, 0.00968176/step, 8.38413 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46882500 1965.2138 10492.1705 6910.0948 83.6054 -81240.8482 376.5432 0.0000 0.0000 24430.2458 -36982.9747 310.4627 -61413.2205 -36806.7799 310.6683 -188.6321 -169.5241 349877.0914 -2.2584 -3.2645 LDB: ============= START OF LOAD BALANCING ============== 79389.6 LDB: ============== END OF LOAD BALANCING =============== 79389.6 LDB: =============== DONE WITH MIGRATION ================ 79389.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79390 LDB: Largest compute 2613 load 0.046965 is 14.2% of average load 0.330801 LDB: Average compute 0.012503 is 3.8% of average load 0.330801 LDB: TIME 79390 LOAD: AVG 0.330801 MAX 0.357653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79390 LOAD: AVG 0.330801 MAX 0.357653 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79390 LOAD: AVG 0.330801 MAX 0.349925 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79390 LDB: =============== DONE WITH MIGRATION ================ 79390 Info: useSync: 1 useProxySync: 0 PRESSURE: 46883000 -127.345 124.732 -106.631 124.732 104.517 -157.481 -106.631 -157.481 519.745 GPRESSURE: 46883000 21.6674 228.79 -146.855 -67.8205 166.737 -60.6765 97.2008 -105.789 383.521 PRESSAVG: 46883000 16.9506 -51.3916 -18.9272 -51.3916 -35.6877 9.0448 -18.9272 9.0448 26.358 GPRESSAVG: 46883000 16.4749 -52.5721 -19.3447 -49.4583 -36.0736 9.85439 -18.5745 7.32504 27.5453 TIMING: 46883000 CPU: 79392.3, 0.009747/step Wall: 79392.3, 0.009747/step, 8.43928 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46883000 1934.5766 10488.4930 6904.0457 76.5270 -81255.9787 492.5441 0.0000 0.0000 23998.8517 -37360.9406 304.9805 -61359.7924 -37185.9840 309.8922 165.6390 190.6418 350219.9330 2.5403 2.6489 PRESSURE: 46883500 215.945 -143.915 331.951 -143.915 -472.08 -476.333 331.951 -476.333 270.46 GPRESSURE: 46883500 270.859 -79.6082 349.439 46.2282 -359.27 -325.511 298.765 -468.519 151.038 PRESSAVG: 46883500 -4.53223 -19.443 -3.70314 -19.443 -7.03705 6.57901 -3.70314 6.57901 16.9226 GPRESSAVG: 46883500 -1.58182 -18.3273 -4.34014 -20.1646 -7.32465 7.64784 -4.50488 5.11678 17.3191 TIMING: 46883500 CPU: 79397.1, 0.00970888/step Wall: 79397.1, 0.00970889/step, 8.40493 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46883500 1949.4113 10472.1388 6894.9940 89.6397 -81361.2327 442.2691 0.0000 0.0000 24562.5727 -36950.2071 312.1444 -61512.7798 -36766.9025 310.3472 4.7746 20.8755 350924.5145 1.7844 2.8042 PRESSURE: 46884000 117.784 -111.978 48.1647 -111.978 -323.714 38.5108 48.1647 38.5108 -713.254 GPRESSURE: 46884000 40.7792 -23.5519 -20.9172 -67.0193 -205.54 44.669 149.025 132.388 -696.791 PRESSAVG: 46884000 63.3627 -31.4637 46.8081 -31.4637 -89.0221 40.5035 46.8081 40.5035 -10.4521 GPRESSAVG: 46884000 62.7803 -31.2665 47.1711 -30.121 -88.9169 40.1156 45.1559 41.0996 -10.4705 TIMING: 46884000 CPU: 79402, 0.00975909/step Wall: 79402, 0.00975909/step, 8.44703 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46884000 1940.4277 10479.8237 6876.6370 86.2076 -81332.1379 462.1153 0.0000 0.0000 24510.0430 -36976.8837 311.4768 -61486.9267 -36801.9531 309.6467 -306.3946 -287.1843 349711.4311 -12.0372 -12.2024 LDB: ============= START OF LOAD BALANCING ============== 79405.1 LDB: ============== END OF LOAD BALANCING =============== 79405.1 LDB: =============== DONE WITH MIGRATION ================ 79405.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79405.5 LDB: Largest compute 2612 load 0.046537 is 14.1% of average load 0.331005 LDB: Average compute 0.012445 is 3.8% of average load 0.331005 LDB: TIME 79405.5 LOAD: AVG 0.331005 MAX 0.375446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79405.5 LOAD: AVG 0.331005 MAX 0.375446 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79405.5 LOAD: AVG 0.331005 MAX 0.350523 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79405.6 LDB: =============== DONE WITH MIGRATION ================ 79405.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46884500 -200.87 114.801 -113.95 114.801 -515.02 -58.29 -113.95 -58.29 -88.2719 GPRESSURE: 46884500 -201.644 -18.8809 -207.581 -5.7516 -568.163 -26.8628 -103.152 -97.1405 24.0454 PRESSAVG: 46884500 97.5067 -29.4346 19.2129 -29.4346 -79.7313 13.129 19.2129 13.129 25.4455 GPRESSAVG: 46884500 97.1285 -29.0081 18.3868 -29.7889 -79.957 12.6229 18.8502 12.8239 25.4119 TIMING: 46884500 CPU: 79406.8, 0.00968304/step Wall: 79406.8, 0.00968304/step, 8.37986 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46884500 1940.3294 10492.1473 6957.6930 82.7999 -81371.8526 570.0372 0.0000 0.0000 24322.0609 -37006.7849 309.0879 -61328.8458 -36824.8781 310.8671 -268.0540 -248.5871 352110.1782 14.4070 14.1945 WRITING COORDINATES TO DCD FILE AT STEP 46885000 WRITING COORDINATES TO RESTART FILE AT STEP 46885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46885000 -264.15 399.119 207.086 399.119 -534.567 121.186 207.086 121.186 215.42 GPRESSURE: 46885000 -376.042 391.935 200.834 325.227 -461.222 156.008 91.2862 348.724 251.414 PRESSAVG: 46885000 28.0346 4.39756 -32.8755 4.39756 -54.2306 53.3205 -32.8755 53.3205 28.3221 GPRESSAVG: 46885000 26.2924 5.44663 -32.8048 2.83714 -52.997 55.2454 -30.8465 55.302 29.1958 TIMING: 46885000 CPU: 79411.7, 0.0097314/step Wall: 79411.7, 0.0097314/step, 8.42036 hours remaining, 3951.871094 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: 46885000 1875.6049 10520.4146 6925.1597 86.7973 -81187.6915 505.5076 0.0000 0.0000 24500.1998 -36774.0076 311.3517 -61274.2075 -36597.8191 310.7323 -194.4324 -195.2836 349832.5422 0.7087 0.8304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46885000 PRESSURE: 46885500 81.9758 -335.766 -38.6411 -335.766 -990.753 -20.1659 -38.6411 -20.1659 -203.362 GPRESSURE: 46885500 125.223 -375.054 61.0522 -304.199 -851.872 -13.2708 -214.753 169.674 -306.325 PRESSAVG: 46885500 10.0309 -35.1312 11.0355 -35.1312 -55.2738 56.5276 11.0355 56.5276 19.6722 GPRESSAVG: 46885500 10.6561 -35.732 10.4752 -34.9672 -54.8699 58.064 10.9724 56.6556 17.2408 TIMING: 46885500 CPU: 79416.6, 0.00975318/step Wall: 79416.6, 0.00975318/step, 8.43786 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46885500 1968.7153 10439.8961 6946.2534 97.5580 -81670.8324 686.6118 0.0000 0.0000 24395.0957 -37136.7021 310.0161 -61531.7979 -36968.6046 310.9172 -370.7130 -344.3248 350437.0586 -8.5236 -8.9910 LDB: ============= START OF LOAD BALANCING ============== 79420.7 LDB: ============== END OF LOAD BALANCING =============== 79420.7 LDB: =============== DONE WITH MIGRATION ================ 79420.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79421.1 LDB: Largest compute 2522 load 0.043244 is 13.2% of average load 0.328383 LDB: Average compute 0.012464 is 3.8% of average load 0.328383 LDB: TIME 79421.1 LOAD: AVG 0.328383 MAX 0.366578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79421.1 LOAD: AVG 0.328383 MAX 0.366578 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79421.1 LOAD: AVG 0.328383 MAX 0.347921 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79421.1 LDB: =============== DONE WITH MIGRATION ================ 79421.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46886000 -284.443 -162.603 58.9941 -162.603 197.347 -49.1098 58.9941 -49.1098 -220.707 GPRESSURE: 46886000 -313.695 -375.62 -1.54931 42.5647 361.722 3.8189 -17.8644 119.133 -240.134 PRESSAVG: 46886000 33.6055 16.0757 44.1449 16.0757 -28.451 34.2602 44.1449 34.2602 -23.9238 GPRESSAVG: 46886000 33.4851 16.9933 44.2035 14.1501 -29.276 36.6687 43.5352 34.2104 -24.0239 TIMING: 46886000 CPU: 79421.5, 0.00981197/step Wall: 79421.5, 0.00981197/step, 8.48735 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46886000 1912.0106 10484.5760 6957.7158 80.0053 -81948.7511 745.3105 0.0000 0.0000 24458.2236 -37310.9094 310.8183 -61769.1330 -37128.2816 310.6608 -102.6007 -64.0357 349364.4070 -6.2564 -6.6049 PRESSURE: 46886500 -566.211 -191.443 84.511 -191.443 383.322 163.393 84.511 163.393 232.418 GPRESSURE: 46886500 -391.977 -93.6023 76.7049 -173.041 407.113 136.92 31.0802 92.2725 82.0158 PRESSAVG: 46886500 47.899 3.70184 -5.9053 3.70184 -5.95922 31.6914 -5.9053 31.6914 10.0061 GPRESSAVG: 46886500 49.3291 3.35219 -5.62009 4.44131 -3.38518 31.1809 -4.48846 32.6266 9.71416 TIMING: 46886500 CPU: 79426.4, 0.0097536/step Wall: 79426.4, 0.0097536/step, 8.43551 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46886500 1935.2236 10496.6378 6892.4014 95.4228 -81498.5600 477.9438 0.0000 0.0000 24421.0544 -37179.8762 310.3459 -61600.9306 -37003.5878 310.2761 16.5096 32.3838 348977.8195 17.3153 18.5527 PRESSURE: 46887000 388.015 -47.0807 452.409 -47.0807 -34.3102 57.2652 452.409 57.2652 -317.257 GPRESSURE: 46887000 318.185 -345.962 347.176 -30.7559 134.938 12.803 285.851 66.3775 -325.734 PRESSAVG: 46887000 22.9255 -96.2699 38.0315 -96.2699 -66.629 -10.9517 38.0315 -10.9517 9.27285 GPRESSAVG: 46887000 19.4751 -96.3439 37.6765 -96.1934 -68.3274 -12.9431 36.4711 -11.4477 10.7979 TIMING: 46887000 CPU: 79431.3, 0.00981178/step Wall: 79431.3, 0.00981178/step, 8.48446 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46887000 1893.6227 10560.8416 6857.2234 108.6775 -81550.0779 557.5961 0.0000 0.0000 24405.6682 -37166.4483 310.1504 -61572.1165 -36979.9115 310.5259 12.1492 42.4628 349374.7888 -11.4769 -12.6848 LDB: ============= START OF LOAD BALANCING ============== 79436.4 LDB: ============== END OF LOAD BALANCING =============== 79436.4 LDB: =============== DONE WITH MIGRATION ================ 79436.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79436.8 LDB: Largest compute 2522 load 0.043858 is 13.2% of average load 0.332132 LDB: Average compute 0.012518 is 3.8% of average load 0.332132 LDB: TIME 79436.8 LOAD: AVG 0.332132 MAX 0.358735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79436.8 LOAD: AVG 0.332132 MAX 0.358735 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79436.8 LOAD: AVG 0.332132 MAX 0.349777 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79436.8 LDB: =============== DONE WITH MIGRATION ================ 79436.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46887500 -429.268 -326.568 43.4098 -326.568 -22.9211 196.33 43.4098 196.33 130.587 GPRESSURE: 46887500 -411.234 -292.543 137.661 -360.531 -92.3269 169.492 -141.597 352.635 238.185 PRESSAVG: 46887500 40.841 -41.0257 -28.0969 -41.0257 -12.3187 54.887 -28.0969 54.887 2.33825 GPRESSAVG: 46887500 42.6322 -40.1041 -28.789 -42.3796 -13.2564 54.4434 -27.9222 53.6242 0.7812 TIMING: 46887500 CPU: 79436.1, 0.00973263/step Wall: 79436.1, 0.00973263/step, 8.41467 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46887500 1968.7807 10414.3149 6889.0759 77.1321 -81713.4821 544.2952 0.0000 0.0000 24499.2087 -37320.6746 311.3391 -61819.8833 -37133.8139 309.7057 -107.2006 -88.4586 349952.3962 10.2869 10.0524 PRESSURE: 46888000 -427.697 48.9851 182.419 48.9851 -13.2649 -142.42 182.419 -142.42 292.261 GPRESSURE: 46888000 -373.728 84.5559 88.9871 -127.862 36.0766 -189.412 361.947 -126.459 237.248 PRESSAVG: 46888000 27.2 -34.0179 19.349 -34.0179 -10.4368 83.5178 19.349 83.5178 8.5927 GPRESSAVG: 46888000 25.7511 -33.5815 18.5747 -32.3703 -10.5016 82.8062 19.166 82.7706 8.61394 TIMING: 46888000 CPU: 79441, 0.00974209/step Wall: 79441, 0.00974209/step, 8.4215 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46888000 1893.6455 10544.4159 6910.6736 84.7085 -81474.8682 460.9826 0.0000 0.0000 24669.8706 -36910.5715 313.5079 -61580.4421 -36732.9217 310.5705 -49.5670 -33.4679 350055.9362 8.4520 7.9545 PRESSURE: 46888500 74.363 -108.136 334.877 -108.136 244.349 -406.917 334.877 -406.917 426.553 GPRESSURE: 46888500 81.3995 -223.234 379.205 -241.157 181.434 -351.384 613.476 -136.744 470.388 PRESSAVG: 46888500 -63.302 33.4697 24.0212 33.4697 51.0834 22.4817 24.0212 22.4817 9.84009 GPRESSAVG: 46888500 -63.06 32.8694 23.3575 34.8524 49.9971 24.0784 26.9941 23.5242 9.3945 TIMING: 46888500 CPU: 79445.9, 0.00973903/step Wall: 79445.9, 0.00973903/step, 8.4175 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46888500 1924.4273 10397.7396 6914.1936 100.9812 -81576.9739 583.5528 0.0000 0.0000 24542.0815 -37113.9979 311.8840 -61656.0794 -36930.1363 310.8350 248.4217 244.4071 349863.5331 -0.7928 -1.2228 LDB: ============= START OF LOAD BALANCING ============== 79451.9 LDB: ============== END OF LOAD BALANCING =============== 79451.9 LDB: =============== DONE WITH MIGRATION ================ 79451.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79452.3 LDB: Largest compute 95 load 0.041984 is 12.7% of average load 0.329827 LDB: Average compute 0.012498 is 3.8% of average load 0.329827 LDB: TIME 79452.3 LOAD: AVG 0.329827 MAX 0.35759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79452.3 LOAD: AVG 0.329827 MAX 0.35759 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79452.3 LOAD: AVG 0.329827 MAX 0.349243 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79452.3 LDB: =============== DONE WITH MIGRATION ================ 79452.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46889000 221.149 441.085 -2.97861 441.085 -229.441 64.9964 -2.97861 64.9964 -430.581 GPRESSURE: 46889000 253.401 391.255 70.2064 323.464 -160.234 135.055 160.66 62.1334 -405.355 PRESSAVG: 46889000 -2.01196 -35.1266 -59.4715 -35.1266 -10.1655 67.184 -59.4715 67.184 -6.22835 GPRESSAVG: 46889000 -2.68796 -34.2326 -57.6158 -36.7871 -8.84978 67.7185 -60.4708 69.2016 -8.04761 TIMING: 46889000 CPU: 79450.7, 0.00974143/step Wall: 79450.7, 0.00974143/step, 8.41822 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46889000 1903.5696 10540.7135 6937.5166 88.8636 -81485.5265 593.5865 0.0000 0.0000 24464.8818 -36956.3949 310.9029 -61421.2767 -36788.8741 311.4387 -146.2910 -104.0629 349906.1558 -6.1353 -6.5285 PRESSURE: 46889500 -154.37 178.816 -211.301 178.816 61.7395 -6.23336 -211.301 -6.23336 -140.685 GPRESSURE: 46889500 -55.179 205.127 -165.143 134.103 191.216 -126.627 -250.457 127.946 -247.393 PRESSAVG: 46889500 4.80539 -32.1237 -6.14028 -32.1237 -5.51858 12.4554 -6.14028 12.4554 20.4162 GPRESSAVG: 46889500 4.04304 -31.3617 -5.07337 -32.3787 -4.45966 11.9191 -5.74879 12.2241 18.2625 TIMING: 46889500 CPU: 79455.6, 0.00978909/step Wall: 79455.6, 0.00978909/step, 8.45805 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46889500 1854.5997 10465.0650 6936.9782 88.0856 -81769.4186 498.2287 0.0000 0.0000 24538.4685 -37387.9930 311.8381 -61926.4614 -37203.9736 309.9766 -77.7718 -37.1188 348922.7202 6.5677 5.9486 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 -269.581 -220.488 -445.788 -220.488 -363.874 94.1447 -445.788 94.1447 -323.784 GPRESSURE: 46890000 -285.868 -114.052 -392.31 -159.997 -393.378 34.4784 -308.34 95.5667 -218.534 PRESSAVG: 46890000 -12.7141 -44.7319 0.907546 -44.7319 -26.6349 -31.6106 0.907546 -31.6106 20.9117 GPRESSAVG: 46890000 -14.0486 -47.5044 1.25794 -44.728 -26.3341 -29.6028 0.825861 -32.1288 19.9018 TIMING: 46890000 CPU: 79460.5, 0.00979237/step Wall: 79460.5, 0.00979237/step, 8.45952 hours remaining, 3951.871094 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: 46890000 1924.4500 10348.8623 6924.9011 78.2439 -81615.5247 501.8526 0.0000 0.0000 24279.5652 -37557.6497 308.5479 -61837.2149 -37374.0175 308.1352 -319.0797 -299.2600 349732.3216 -6.1458 -6.8270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46890000 PRESSURE: 46890500 131.25 -30.1511 291.296 -30.1511 652.649 33.1693 291.296 33.1693 -208.972 GPRESSURE: 46890500 241.525 -338.229 288.044 32.6273 635.777 -27.0344 352.96 -250.276 -269.341 PRESSAVG: 46890500 -8.59306 8.43864 7.8822 8.43864 16.7935 35.3232 7.8822 35.3232 -15.6968 GPRESSAVG: 46890500 -8.51991 8.83221 6.57942 8.97339 17.6644 36.5983 9.25048 34.5376 -17.5379 TIMING: 46890500 CPU: 79465.4, 0.00973883/step Wall: 79465.4, 0.00973883/step, 8.41191 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46890500 1882.2930 10328.9563 6927.6218 90.8455 -81871.1800 748.4018 0.0000 0.0000 24278.4401 -37614.6214 308.5336 -61893.0615 -37452.7889 308.0014 191.6423 202.6538 348085.2415 -2.4988 -2.7978 LDB: ============= START OF LOAD BALANCING ============== 79467.6 LDB: ============== END OF LOAD BALANCING =============== 79467.6 LDB: =============== DONE WITH MIGRATION ================ 79467.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79468 LDB: Largest compute 2612 load 0.043887 is 13.3% of average load 0.330868 LDB: Average compute 0.012508 is 3.8% of average load 0.330868 LDB: TIME 79468 LOAD: AVG 0.330868 MAX 0.352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79468 LOAD: AVG 0.330868 MAX 0.352 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79468 LOAD: AVG 0.330868 MAX 0.349492 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79468 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79468 PRESSURE: 46891000 240.687 -204.239 68.1201 -204.239 587.593 -120.889 68.1201 -120.889 312.828 GPRESSURE: 46891000 345.716 -114.677 -4.19077 -21.1336 504.648 -33.1418 182.119 -21.5277 313.003 PRESSAVG: 46891000 -29.9269 -10.7501 54.3729 -10.7501 46.3532 38.8708 54.3729 38.8708 -13.6566 GPRESSAVG: 46891000 -29.963 -12.6464 54.8516 -9.2861 46.1509 39.1511 51.0146 38.2214 -14.8163 TIMING: 46891000 CPU: 79470.3, 0.00976007/step Wall: 79470.3, 0.00976007/step, 8.42891 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46891000 1854.3252 10283.4213 6931.6522 88.4298 -81710.6579 852.0328 0.0000 0.0000 24279.6767 -37421.1198 308.5493 -61700.7965 -37237.5049 308.4402 380.3690 387.7891 348917.7140 0.9232 0.4572 PRESSURE: 46891500 274.178 263.9 -83.5902 263.9 512.819 -94.9089 -83.5902 -94.9089 -702.181 GPRESSURE: 46891500 324.462 366.058 101.12 146.938 334.734 69.0557 -67.6864 -68.2407 -518.134 PRESSAVG: 46891500 -1.33469 26.3656 14.1831 26.3656 43.6835 -5.10543 14.1831 -5.10543 9.16174 GPRESSAVG: 46891500 -1.85513 27.909 13.5777 22.7052 44.0597 -6.80539 14.2811 -2.62393 8.48991 TIMING: 46891500 CPU: 79475.1, 0.00972731/step Wall: 79475.1, 0.00972731/step, 8.39926 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46891500 1901.0017 10336.4591 6887.9212 91.6933 -81619.1396 592.9135 0.0000 0.0000 24404.0794 -37405.0714 310.1302 -61809.1509 -37224.8832 309.0058 28.2720 47.0208 349774.1218 17.1702 16.8982 PRESSURE: 46892000 77.7319 156.571 2.51867 156.571 650.13 -174.32 2.51867 -174.32 203.036 GPRESSURE: 46892000 84.7825 145.794 190.504 246.708 714.758 -227.216 141.061 -147.919 170.533 PRESSAVG: 46892000 -0.0042433 23.5364 29.382 23.5364 25.9486 22.3971 29.382 22.3971 21.0933 GPRESSAVG: 46892000 0.834818 23.2017 27.6249 22.1738 25.1952 21.4452 28.3281 20.4107 18.9 TIMING: 46892000 CPU: 79480, 0.00971542/step Wall: 79480, 0.00971542/step, 8.38765 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46892000 1974.2316 10557.1501 6946.6412 87.6717 -81713.2278 872.5377 0.0000 0.0000 24431.6982 -36843.2974 310.4812 -61274.9955 -36666.7681 309.5948 310.2995 323.3578 349948.9690 15.6792 14.9767 LDB: ============= START OF LOAD BALANCING ============== 79483.2 LDB: ============== END OF LOAD BALANCING =============== 79483.2 LDB: =============== DONE WITH MIGRATION ================ 79483.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79483.6 LDB: Largest compute 2527 load 0.042733 is 12.9% of average load 0.330395 LDB: Average compute 0.012480 is 3.8% of average load 0.330395 LDB: TIME 79483.6 LOAD: AVG 0.330395 MAX 0.358172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79483.6 LOAD: AVG 0.330395 MAX 0.358172 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79483.6 LOAD: AVG 0.330395 MAX 0.349182 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79483.6 LDB: =============== DONE WITH MIGRATION ================ 79483.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46892500 -401.873 -154.613 113.155 -154.613 -476.106 172.171 113.155 172.171 -320.756 GPRESSURE: 46892500 -376.296 -90.0212 204.135 -179.133 -429.675 147.24 160.667 304.767 -318.022 PRESSAVG: 46892500 25.3736 -31.952 42.5493 -31.952 -56.8241 32.863 42.5493 32.863 -0.364926 GPRESSAVG: 46892500 24.657 -30.6438 41.6568 -32.317 -55.8812 32.915 40.6981 32.7445 -0.160668 TIMING: 46892500 CPU: 79484.9, 0.00978012/step Wall: 79484.9, 0.00978012/step, 8.44214 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46892500 1881.7987 10450.7854 6908.6938 83.6008 -81190.9741 323.0149 0.0000 0.0000 24420.2630 -37122.8175 310.3359 -61543.0805 -36940.3316 310.9827 -399.5782 -374.6644 349344.5111 -10.6052 -10.4616 PRESSURE: 46893000 -45.9061 4.61177 -12.9307 4.61177 172.151 -67.0159 -12.9307 -67.0159 25.8958 GPRESSURE: 46893000 -101.959 -136.413 57.598 87.1162 91.7225 123.214 -67.6538 -123.89 235.141 PRESSAVG: 46893000 -0.78443 -64.6643 23.5476 -64.6643 -32.2716 15.0862 23.5476 15.0862 15.3634 GPRESSAVG: 46893000 -0.0596818 -63.4579 23.6542 -64.8951 -32.5892 14.8984 21.7348 15.7893 14.6119 TIMING: 46893000 CPU: 79489.8, 0.00979453/step Wall: 79489.8, 0.00979452/step, 8.45322 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46893000 1893.6971 10450.3033 6883.2792 93.0981 -81254.5154 592.1784 0.0000 0.0000 24572.6994 -36769.2599 312.2731 -61341.9593 -36585.8027 310.5833 50.7135 74.9684 350821.8342 -5.8975 -6.0123 PRESSURE: 46893500 368.915 158.047 -139.853 158.047 -333.479 2.79794 -139.853 2.79794 -71.5686 GPRESSURE: 46893500 455.138 41.1881 -59.9051 99.8637 -232.523 136.217 44.4396 129.573 -202.042 PRESSAVG: 46893500 1.95805 -16.2983 -23.7354 -16.2983 -32.3515 -13.743 -23.7354 -13.743 -3.00675 GPRESSAVG: 46893500 2.96145 -18.501 -22.0629 -15.7295 -32.7529 -13.4034 -22.8347 -12.6093 -2.36634 TIMING: 46893500 CPU: 79494.6, 0.00968315/step Wall: 79494.6, 0.00968315/step, 8.35576 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46893500 1906.4960 10500.2371 6886.6758 96.8528 -81483.3403 545.9190 0.0000 0.0000 24560.9710 -36986.1887 312.1240 -61547.1596 -36807.5759 311.1245 -12.0444 6.8573 350357.4313 -11.1334 -10.7193 LDB: ============= START OF LOAD BALANCING ============== 79498.8 LDB: ============== END OF LOAD BALANCING =============== 79498.8 LDB: =============== DONE WITH MIGRATION ================ 79498.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79499.2 LDB: Largest compute 2515 load 0.042994 is 13.0% of average load 0.331105 LDB: Average compute 0.012430 is 3.8% of average load 0.331105 LDB: TIME 79499.2 LOAD: AVG 0.331105 MAX 0.369277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79499.2 LOAD: AVG 0.331105 MAX 0.369277 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79499.2 LOAD: AVG 0.331105 MAX 0.349561 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79499.2 LDB: =============== DONE WITH MIGRATION ================ 79499.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46894000 -267.426 -345.364 -123.405 -345.364 -201.386 156.988 -123.405 156.988 285.88 GPRESSURE: 46894000 -101.016 -267.186 -15.7672 -209.814 -202.275 176.459 69.6191 35.7128 235.636 PRESSAVG: 46894000 126.722 1.85285 55.8248 1.85285 -23.3351 46.9509 55.8248 46.9509 5.7483 GPRESSAVG: 46894000 127.195 2.36939 56.7621 1.94924 -23.0701 47.7027 56.683 46.7388 4.51559 TIMING: 46894000 CPU: 79499.5, 0.00971162/step Wall: 79499.5, 0.00971162/step, 8.37897 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46894000 1935.2533 10473.5118 6877.6264 90.0285 -81165.3799 516.8104 0.0000 0.0000 24307.0987 -36965.0508 308.8978 -61272.1495 -36794.7587 310.6534 -60.9773 -22.5515 351994.2976 36.3785 36.2135 PRESSURE: 46894500 -262.405 52.2839 690.197 52.2839 -400.929 281.424 690.197 281.424 -608.559 GPRESSURE: 46894500 -274.847 137.562 633.785 70.2674 -382.708 360.253 433.422 268.133 -565.269 PRESSAVG: 46894500 22.0095 43.1072 60.823 43.1072 3.2236 28.2148 60.823 28.2148 -18.9077 GPRESSAVG: 46894500 19.9575 44.003 60.2834 42.8577 1.29589 27.497 62.5337 26.7597 -18.8929 TIMING: 46894500 CPU: 79504.3, 0.00965634/step Wall: 79504.3, 0.00965634/step, 8.32993 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46894500 1936.5633 10523.1168 6819.3158 73.5464 -81504.0860 651.0555 0.0000 0.0000 24267.8356 -37232.6526 308.3988 -61500.4882 -37058.0315 310.5267 -423.9646 -407.6078 350872.1145 2.1085 0.7868 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 9.48043 -139.515 175.104 -139.515 -262.476 127.276 175.104 127.276 356.282 GPRESSURE: 46895000 -58.0767 -108.5 117.505 -176.164 -99.5418 136.747 142.844 130.957 338.607 PRESSAVG: 46895000 -23.5731 -13.5391 50.5168 -13.5391 20.246 40.1613 50.5168 40.1613 -15.7367 GPRESSAVG: 46895000 -20.8261 -13.1637 50.761 -13.2914 21.0195 40.1535 48.5512 41.6953 -15.8548 TIMING: 46895000 CPU: 79509.2, 0.00966582/step Wall: 79509.2, 0.00966583/step, 8.33677 hours remaining, 3951.871094 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: 46895000 1908.8181 10344.0560 6934.5971 93.3142 -81549.2581 726.3064 0.0000 0.0000 24551.3934 -36990.7729 312.0023 -61542.1663 -36818.4557 310.1767 34.4289 60.3294 348929.5449 -6.3546 -5.2205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46895000 LDB: ============= START OF LOAD BALANCING ============== 79514.2 LDB: ============== END OF LOAD BALANCING =============== 79514.2 LDB: =============== DONE WITH MIGRATION ================ 79514.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79514.6 LDB: Largest compute 132 load 0.042080 is 12.7% of average load 0.330215 LDB: Average compute 0.012425 is 3.8% of average load 0.330215 LDB: TIME 79514.6 LOAD: AVG 0.330215 MAX 0.356927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79514.6 LOAD: AVG 0.330215 MAX 0.356927 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79514.6 LOAD: AVG 0.330215 MAX 0.348884 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79514.6 LDB: =============== DONE WITH MIGRATION ================ 79514.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46895500 -234.366 -285.233 -10.9434 -285.233 -472.931 -107.528 -10.9434 -107.528 139.298 GPRESSURE: 46895500 -347.004 -147.74 67.805 -256.811 -314.074 -168.511 -122.994 24.6045 136.752 PRESSAVG: 46895500 -48.4422 24.864 14.7899 24.864 -20.57 -2.28309 14.7899 -2.28309 14.1404 GPRESSAVG: 46895500 -48.8282 25.239 16.3169 25.2937 -20.4902 -3.19327 13.6513 -2.0368 15.4499 TIMING: 46895500 CPU: 79514, 0.00974101/step Wall: 79514, 0.00974101/step, 8.40027 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46895500 1885.6370 10485.3135 6897.3271 86.5046 -80961.9018 388.7031 0.0000 0.0000 24541.6548 -36676.7618 311.8785 -61218.4166 -36494.1854 311.2757 -189.3331 -174.7755 350771.2846 -18.2906 -17.9561 PRESSURE: 46896000 -506.512 -58.621 393.843 -58.621 55.6252 115.95 393.843 115.95 493.015 GPRESSURE: 46896000 -326.267 -51.1863 442.432 -119.089 61.5893 303.82 158.166 171.555 375.682 PRESSAVG: 46896000 11.861 -15.8297 23.8872 -15.8297 -19.7341 45.0682 23.8872 45.0682 -19.4543 GPRESSAVG: 46896000 12.1653 -15.1107 25.787 -15.9912 -20.7202 45.7509 22.6934 43.0507 -19.991 TIMING: 46896000 CPU: 79518.9, 0.00971241/step Wall: 79518.9, 0.00971241/step, 8.37426 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46896000 1906.4459 10517.5557 6864.6540 82.8677 -81372.5593 563.2096 0.0000 0.0000 24416.6091 -37021.2172 310.2894 -61437.8263 -36838.3100 311.6220 14.0426 37.0015 351275.8383 -9.1091 -9.5153 PRESSURE: 46896500 185.578 -267.189 123.909 -267.189 153.613 48.8795 123.909 48.8795 -259.429 GPRESSURE: 46896500 308.996 -84.2379 -5.99754 -291.001 13.2354 57.9018 111.119 -3.28352 -176.49 PRESSAVG: 46896500 28.4881 -41.8126 23.044 -41.8126 3.81832 -37.3628 23.044 -37.3628 6.49422 GPRESSAVG: 46896500 31.3402 -41.4522 21.4387 -42.9469 2.51733 -40.3695 24.8951 -37.6483 7.58513 TIMING: 46896500 CPU: 79523.7, 0.00966247/step Wall: 79523.7, 0.00966247/step, 8.32986 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46896500 1900.4020 10430.1975 6883.2280 93.2909 -81876.9975 780.2693 0.0000 0.0000 24607.2366 -37182.3732 312.7120 -61789.6098 -37006.5217 310.2892 26.5872 48.5807 349626.9511 12.9335 13.8142 LDB: ============= START OF LOAD BALANCING ============== 79529.8 LDB: ============== END OF LOAD BALANCING =============== 79529.8 LDB: =============== DONE WITH MIGRATION ================ 79529.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79530.2 LDB: Largest compute 2515 load 0.044491 is 13.5% of average load 0.329360 LDB: Average compute 0.012464 is 3.8% of average load 0.329360 LDB: TIME 79530.2 LOAD: AVG 0.32936 MAX 0.350067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79530.2 LOAD: AVG 0.32936 MAX 0.350067 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79530.2 LOAD: AVG 0.32936 MAX 0.348872 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79530.2 LDB: =============== DONE WITH MIGRATION ================ 79530.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46897000 -369.747 18.2806 0.909814 18.2806 586.364 -357.811 0.909813 -357.811 304.386 GPRESSURE: 46897000 -311.556 73.8386 -160.858 -18.1083 585.1 -438.847 81.325 -263.712 340.229 PRESSAVG: 46897000 -22.7075 -40.9085 -14.2321 -40.9085 -25.0147 -23.8792 -14.2321 -23.8792 -2.58884 GPRESSAVG: 46897000 -21.6608 -40.533 -16.34 -40.5983 -25.1423 -22.8542 -15.4727 -23.649 -3.26043 TIMING: 46897000 CPU: 79528.6, 0.00971915/step Wall: 79528.6, 0.00971915/step, 8.37737 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46897000 1904.4303 10468.4622 6851.3735 92.0371 -81919.5023 867.7171 0.0000 0.0000 24437.0626 -37298.4193 310.5494 -61735.4819 -37121.8170 310.2275 173.6678 204.5909 348280.4556 -16.7703 -16.6878 PRESSURE: 46897500 -295.111 -0.97005 -206.427 -0.97005 -210.195 -45.0031 -206.427 -45.0031 392.207 GPRESSURE: 46897500 -32.2442 -17.4147 -92.5685 185.301 -162.636 210.724 -242.893 -77.1538 216.98 PRESSAVG: 46897500 -73.7563 -19.7197 -38.8921 -19.7197 52.5997 -49.1655 -38.8921 -49.1655 -13.0729 GPRESSAVG: 46897500 -73.5181 -22.1463 -38.0731 -19.2959 54.1152 -49.9664 -38.3032 -49.3788 -12.76 TIMING: 46897500 CPU: 79533.4, 0.00972518/step Wall: 79533.4, 0.00972518/step, 8.38121 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46897500 1879.8352 10508.3748 6873.3042 92.7163 -81490.9328 551.0234 0.0000 0.0000 24343.5012 -37242.1778 309.3604 -61585.6790 -37066.9522 310.7410 -37.6998 7.3664 349947.6554 -11.4098 -10.7209 PRESSURE: 46898000 71.1214 3.45279 -120.476 3.45279 144.668 -14.4479 -120.476 -14.4479 -450.153 GPRESSURE: 46898000 -14.6804 -55.0895 -160.352 102.834 201.02 34.0813 -143.585 -137.582 -359.056 PRESSAVG: 46898000 -5.63145 -8.42937 -35.4243 -8.42937 46.4382 29.7564 -35.4243 29.7564 12.6587 GPRESSAVG: 46898000 -5.4636 -8.66991 -36.7678 -8.57673 44.5128 31.5676 -36.5279 26.9395 11.5974 TIMING: 46898000 CPU: 79538.3, 0.00974325/step Wall: 79538.3, 0.00974325/step, 8.39544 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46898000 1887.9377 10479.4971 6950.3721 88.2647 -81564.5919 449.6214 0.0000 0.0000 24805.3052 -36903.5937 315.2290 -61708.8989 -36717.8521 310.5745 -78.1210 -57.5721 350067.1525 17.8218 16.8822 PRESSURE: 46898500 -207.459 -132.663 -119.403 -132.663 -129.452 -204.721 -119.403 -204.721 -76.5021 GPRESSURE: 46898500 -325.982 -107.678 -55.9677 -29.7009 -0.546484 -298.297 0.371043 -201.76 -20.6785 PRESSAVG: 46898500 -24.1118 -77.5673 -37.2367 -77.5673 31.497 5.43632 -37.2367 5.43632 -2.50228 GPRESSAVG: 46898500 -23.1616 -77.0477 -36.8283 -76.3091 32.1491 4.65037 -36.6921 7.16548 -1.88154 TIMING: 46898500 CPU: 79543.1, 0.00966116/step Wall: 79543.1, 0.00966116/step, 8.32335 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46898500 1977.1205 10544.1533 6866.2144 82.1981 -81646.4199 713.1680 0.0000 0.0000 24470.0738 -36993.4918 310.9689 -61463.5656 -36820.1470 310.5598 -137.8043 -115.7356 351746.4557 1.6276 2.3686 LDB: ============= START OF LOAD BALANCING ============== 79545.3 LDB: ============== END OF LOAD BALANCING =============== 79545.3 LDB: =============== DONE WITH MIGRATION ================ 79545.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79545.7 LDB: Largest compute 2527 load 0.043214 is 13.1% of average load 0.330664 LDB: Average compute 0.012426 is 3.8% of average load 0.330664 LDB: TIME 79545.7 LOAD: AVG 0.330664 MAX 0.352216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79545.7 LOAD: AVG 0.330664 MAX 0.352216 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79545.7 LOAD: AVG 0.330664 MAX 0.347721 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79545.7 LDB: =============== DONE WITH MIGRATION ================ 79545.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46899000 495.512 98.9121 160.789 98.9121 451.197 22.1246 160.789 22.1246 -250.564 GPRESSURE: 46899000 488.407 76.1875 102.928 -57.3784 389.566 -67.0715 48.4208 54.669 -125.399 PRESSAVG: 46899000 -76.3488 6.48561 -25.1927 6.48561 107.048 -11.649 -25.1927 -11.649 -6.99294 GPRESSAVG: 46899000 -76.024 5.12266 -24.6383 7.96779 106.451 -12.6429 -25.8798 -11.0647 -7.34216 TIMING: 46899000 CPU: 79548, 0.00972759/step Wall: 79548, 0.00972759/step, 8.37924 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46899000 1874.9290 10480.0692 6941.1841 81.8828 -81454.6467 693.3437 0.0000 0.0000 24524.1873 -36859.0506 311.6566 -61383.2379 -36688.3297 310.1334 232.0482 250.8580 351174.8709 7.9021 7.6948 PRESSURE: 46899500 280.109 -401.05 -12.3972 -401.05 -492.629 168.168 -12.3972 168.168 54.0965 GPRESSURE: 46899500 321.992 -490.676 -194.206 -398.9 -424.6 76.8407 -43.7219 -57.5437 -31.6712 PRESSAVG: 46899500 -23.527 -25.0982 -5.36117 -25.0982 2.81449 10.2969 -5.36117 10.2969 -17.8739 GPRESSAVG: 46899500 -24.0307 -23.5 -5.20397 -26.1051 0.254833 8.22955 -4.84242 10.6621 -17.6733 TIMING: 46899500 CPU: 79552.9, 0.00975099/step Wall: 79552.9, 0.00975099/step, 8.39804 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46899500 1908.0329 10484.5564 6890.6397 97.1702 -81509.4364 664.0879 0.0000 0.0000 24387.8754 -37077.0739 309.9243 -61464.9493 -36900.6728 310.2898 -52.8077 -44.7597 350529.2691 -12.8621 -13.8164 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 -144.409 150.973 278.112 150.973 9.48614 -86.1649 278.112 -86.1649 -57.3875 GPRESSURE: 46900000 -127.901 142.873 370.845 107.916 -113.161 -16.0967 389.001 -113.533 104.349 PRESSAVG: 46900000 -83.2691 -78.0683 41.854 -78.0683 84.7553 -39.6283 41.854 -39.6283 -7.0936 GPRESSAVG: 46900000 -83.3025 -79.0375 43.588 -78.0164 83.7146 -38.0324 40.9476 -40.455 -7.70057 TIMING: 46900000 CPU: 79557.8, 0.00979029/step Wall: 79557.8, 0.00979029/step, 8.43052 hours remaining, 3951.871094 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: 46900000 1889.8239 10491.1871 6852.6415 83.5862 -81511.5365 720.5839 0.0000 0.0000 24416.5664 -37057.1476 310.2889 -61473.7140 -36884.7975 309.3931 -64.1034 -45.5711 351293.7637 -1.8691 -2.4295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46900000 LDB: ============= START OF LOAD BALANCING ============== 79560.9 LDB: ============== END OF LOAD BALANCING =============== 79560.9 LDB: =============== DONE WITH MIGRATION ================ 79560.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79561.3 LDB: Largest compute 132 load 0.044161 is 13.4% of average load 0.329741 LDB: Average compute 0.012414 is 3.8% of average load 0.329741 LDB: TIME 79561.3 LOAD: AVG 0.329741 MAX 0.352373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79561.3 LOAD: AVG 0.329741 MAX 0.352373 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79561.3 LOAD: AVG 0.329741 MAX 0.3492 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79561.3 LDB: =============== DONE WITH MIGRATION ================ 79561.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46900500 -261.871 171.528 202.931 171.528 178.492 125.899 202.931 125.899 6.40713 GPRESSURE: 46900500 -245.04 164.953 133.66 114.178 194.818 -5.59744 122.82 185.291 43.9716 PRESSAVG: 46900500 25.5416 -13.5439 14.9078 -13.5439 37.526 49.0819 14.9078 49.0819 0.300531 GPRESSAVG: 46900500 25.2535 -14.0065 13.3532 -14.4072 38.8592 49.6965 17.2971 50.7131 0.135451 TIMING: 46900500 CPU: 79562.6, 0.00970696/step Wall: 79562.6, 0.00970696/step, 8.35742 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46900500 1887.3660 10464.7473 6959.1775 111.1115 -81347.6659 579.3933 0.0000 0.0000 24699.6156 -36646.2547 313.8859 -61345.8703 -36459.6722 309.9894 -25.6574 -2.0836 352122.0460 21.1227 21.4160 PRESSURE: 46901000 -721.858 -45.8112 -93.638 -45.8112 164.146 49.1807 -93.638 49.1807 172.951 GPRESSURE: 46901000 -546.707 -10.1864 -61.159 -173.754 95.5363 32.327 -99.7868 74.7216 172.612 PRESSAVG: 46901000 -21.5935 -0.719478 -27.4492 -0.719478 -47.0373 -0.813368 -27.4492 -0.813368 7.66573 GPRESSAVG: 46901000 -23.0679 -1.22309 -28.7315 -0.0364136 -46.0272 0.167538 -27.4311 -1.38649 9.00235 TIMING: 46901000 CPU: 79567.5, 0.00973299/step Wall: 79567.5, 0.00973299/step, 8.37848 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46901000 1887.4913 10361.7053 6920.9118 86.0018 -81117.3441 485.7260 0.0000 0.0000 24390.4773 -36985.0305 309.9574 -61375.5078 -36804.4130 311.3868 -128.2535 -92.8528 351261.0884 -20.3217 -20.0309 PRESSURE: 46901500 177.083 -163.624 233.061 -163.624 -129.687 -255.65 233.061 -255.65 32.0053 GPRESSURE: 46901500 184.432 107.987 247.69 -103.953 -261.153 -117.878 376.713 -243.708 143.362 PRESSAVG: 46901500 -57.347 -32.9994 -53.3783 -32.9994 -4.09434 4.96799 -53.3783 4.96799 23.9027 GPRESSAVG: 46901500 -56.5416 -31.6063 -51.2332 -32.6285 -2.45712 6.24091 -53.3178 6.47895 23.5909 TIMING: 46901500 CPU: 79572.3, 0.00968236/step Wall: 79572.3, 0.00968236/step, 8.33355 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46901500 1929.1817 10519.6708 6954.6716 99.1908 -81296.2312 597.4218 0.0000 0.0000 24652.3508 -36543.7438 313.2853 -61196.0946 -36362.3855 311.5785 26.4670 22.2138 351361.7633 -12.5129 -11.8026 LDB: ============= START OF LOAD BALANCING ============== 79576.4 LDB: ============== END OF LOAD BALANCING =============== 79576.4 LDB: =============== DONE WITH MIGRATION ================ 79576.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79576.8 LDB: Largest compute 2527 load 0.043884 is 13.3% of average load 0.329045 LDB: Average compute 0.012427 is 3.8% of average load 0.329045 LDB: TIME 79576.8 LOAD: AVG 0.329045 MAX 0.352584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79576.8 LOAD: AVG 0.329045 MAX 0.352584 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79576.8 LOAD: AVG 0.329045 MAX 0.348479 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79576.8 LDB: =============== DONE WITH MIGRATION ================ 79576.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46902000 -273.791 -164.867 99.975 -164.867 -80.4883 -20.3344 99.975 -20.3344 -426.209 GPRESSURE: 46902000 -265.01 -0.0891793 -46.2158 -205.201 32.8336 71.9987 105.425 -109.933 -485.894 PRESSAVG: 46902000 -68.9178 -55.8878 -14.5784 -55.8878 65.0105 28.5404 -14.5784 28.5404 -5.77693 GPRESSAVG: 46902000 -70.2665 -54.4434 -14.8495 -56.5185 64.075 29.149 -15.6645 28.4607 -7.17096 TIMING: 46902000 CPU: 79577.2, 0.00971164/step Wall: 79577.2, 0.00971164/step, 8.3574 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46902000 1878.6461 10437.8981 6921.2938 93.6655 -81325.7095 445.8001 0.0000 0.0000 24549.3782 -36999.0275 311.9767 -61548.4058 -36825.2625 311.9309 -260.1627 -239.3569 350702.4436 -3.2281 -4.4542 PRESSURE: 46902500 -26.0549 122.819 289.611 122.819 -178.115 131.927 289.611 131.927 -205.03 GPRESSURE: 46902500 -162.242 66.287 256.085 80.9382 -188.361 112.691 139.234 77.5028 63.2852 PRESSAVG: 46902500 -1.53273 9.46827 -49.8162 9.46827 5.12389 22.3617 -49.8162 22.3617 -15.9019 GPRESSAVG: 46902500 -1.30706 9.35428 -49.8705 9.15036 4.20107 21.0838 -49.1688 21.5099 -14.613 TIMING: 46902500 CPU: 79582, 0.0096797/step Wall: 79582, 0.00967969/step, 8.32857 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46902500 1903.9136 10412.5019 6882.6809 94.0713 -81000.2124 426.7236 0.0000 0.0000 24314.6684 -36965.6528 308.9940 -61280.3212 -36790.2574 311.0912 -136.4002 -95.7724 351332.4484 -4.1036 -3.9063 PRESSURE: 46903000 381.244 89.7958 -397.787 89.7958 441.412 361.506 -397.787 361.506 135.319 GPRESSURE: 46903000 508.541 -66.7266 -373.665 -28.5065 341.798 161.421 -304.076 339.921 113.062 PRESSAVG: 46903000 -32.463 -19.8031 14.1674 -19.8031 18.4003 13.2327 14.1674 13.2327 3.64249 GPRESSAVG: 46903000 -31.4484 -18.999 13.6888 -19.2496 18.7133 12.8961 13.686 14.093 3.67716 TIMING: 46903000 CPU: 79586.9, 0.00976309/step Wall: 79586.9, 0.00976309/step, 8.39897 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46903000 1868.6147 10479.5334 6935.9990 87.9002 -81724.4722 721.0778 0.0000 0.0000 24332.2169 -37299.1302 309.2170 -61631.3471 -37130.5802 310.7040 319.3251 321.1340 350116.4690 -3.4734 -3.0193 LDB: ============= START OF LOAD BALANCING ============== 79592 LDB: ============== END OF LOAD BALANCING =============== 79592 LDB: =============== DONE WITH MIGRATION ================ 79592 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79592.4 LDB: Largest compute 2515 load 0.045395 is 13.8% of average load 0.330143 LDB: Average compute 0.012443 is 3.8% of average load 0.330143 LDB: TIME 79592.4 LOAD: AVG 0.330143 MAX 0.354872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79592.4 LOAD: AVG 0.330143 MAX 0.354872 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79592.4 LOAD: AVG 0.330143 MAX 0.34955 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79592.4 LDB: =============== DONE WITH MIGRATION ================ 79592.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46903500 -587.104 175.954 1.72841 175.954 -106.817 80.6402 1.72841 80.6402 -828.067 GPRESSURE: 46903500 -617.517 51.5526 -64.3103 127.901 -103.668 74.2244 32.7581 148.042 -740.382 PRESSAVG: 46903500 -17.1173 -31.4699 -51.1168 -31.4699 48.2723 -24.6084 -51.1168 -24.6084 -5.30143 GPRESSAVG: 46903500 -18.0882 -32.5789 -50.1692 -31.4609 50.7228 -26.676 -49.3083 -22.8591 -6.8407 TIMING: 46903500 CPU: 79591.8, 0.0097178/step Wall: 79591.8, 0.0097178/step, 8.35866 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46903500 1952.6844 10274.6432 6920.6926 92.6592 -81522.6304 642.7896 0.0000 0.0000 24365.5711 -37273.5904 309.6408 -61639.1615 -37093.2883 309.1840 -507.3293 -487.1891 351120.5293 8.6179 8.5980 PRESSURE: 46904000 -375.415 -78.9807 -381.523 -78.9807 172.037 -553.262 -381.523 -553.262 155.041 GPRESSURE: 46904000 -329.701 -92.9395 -339.525 -255.135 103.982 -538.227 -332.52 -269.778 255.986 PRESSAVG: 46904000 -12.2449 -23.6031 26.4883 -23.6031 34.4281 -2.46808 26.4883 -2.46808 4.33708 GPRESSAVG: 46904000 -11.0391 -23.8121 23.6111 -24.9181 34.3962 -2.47511 26.3703 -4.7602 1.3769 TIMING: 46904000 CPU: 79596.6, 0.00972366/step Wall: 79596.6, 0.00972366/step, 8.36235 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46904000 1955.1244 10532.2569 6921.6890 98.1567 -81533.5230 642.3868 0.0000 0.0000 24306.7512 -37077.1580 308.8934 -61383.9092 -36905.0060 309.9866 -16.1126 10.0890 349865.9011 8.8401 8.2447 PRESSURE: 46904500 -200.991 267.03 133.392 267.03 -220.488 -194.488 133.392 -194.488 -459.963 GPRESSURE: 46904500 -167.114 305.48 281.803 229.892 -44.8941 -197.169 182.962 -136.426 -580.231 PRESSAVG: 46904500 -21.9296 55.2086 54.1997 55.2086 5.02274 37.3652 54.1997 37.3652 21.0387 GPRESSAVG: 46904500 -24.0497 56.8822 56.3754 53.9777 4.21382 36.74 54.5355 38.1371 22.6441 TIMING: 46904500 CPU: 79601.5, 0.00966437/step Wall: 79601.5, 0.00966437/step, 8.31001 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46904500 1892.9775 10416.8521 6956.0343 91.8124 -81505.8812 619.6399 0.0000 0.0000 24277.6129 -37250.9523 308.5231 -61528.5652 -37078.7460 310.1648 -293.8139 -264.0795 351204.7626 1.3773 0.9361 LDB: ============= START OF LOAD BALANCING ============== 79607.5 LDB: ============== END OF LOAD BALANCING =============== 79607.5 LDB: =============== DONE WITH MIGRATION ================ 79607.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79607.9 LDB: Largest compute 132 load 0.043686 is 13.2% of average load 0.330604 LDB: Average compute 0.012484 is 3.8% of average load 0.330604 LDB: TIME 79607.9 LOAD: AVG 0.330604 MAX 0.364443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79607.9 LOAD: AVG 0.330604 MAX 0.364443 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79607.9 LOAD: AVG 0.330604 MAX 0.349501 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79607.9 LDB: =============== DONE WITH MIGRATION ================ 79607.9 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 535.15 -153.239 175.154 -153.239 115.505 -9.80225 175.154 -9.80225 -171.276 GPRESSURE: 46905000 384.962 -204.357 75.3983 -63.095 242.956 -33.7575 74.7741 15.7776 -169.252 PRESSAVG: 46905000 -21.0576 13.546 -10.8489 13.546 78.0123 17.0872 -10.8489 17.0872 19.4784 GPRESSAVG: 46905000 -21.0663 13.7306 -11.1627 13.3846 77.6852 18.7891 -10.7084 19.6445 17.5682 TIMING: 46905000 CPU: 79606.3, 0.00976721/step Wall: 79606.3, 0.00976721/step, 8.39709 hours remaining, 3951.871094 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: 46905000 1886.6004 10335.1371 6970.0730 94.2465 -81632.4396 754.6073 0.0000 0.0000 24215.6687 -37376.1066 307.7359 -61591.7753 -37193.6011 308.7882 159.7931 152.8888 349068.2843 25.4777 24.7290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46905000 PRESSURE: 46905500 76.3157 103.261 446.365 103.261 -111.511 101.297 446.365 101.297 184.163 GPRESSURE: 46905500 249.626 -2.80148 323.507 337.31 -137.214 101.242 458.972 -39.5332 142.005 PRESSAVG: 46905500 -38.2788 -31.892 25.1787 -31.892 76.7402 -55.2981 25.1787 -55.2981 1.86135 GPRESSAVG: 46905500 -38.0804 -30.7545 25.4821 -32.2428 77.2325 -54.295 23.8624 -56.616 1.11846 TIMING: 46905500 CPU: 79611.2, 0.00967457/step Wall: 79611.2, 0.00967457/step, 8.3161 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46905500 1896.0942 10393.2836 6884.0468 93.6029 -81654.9626 662.6968 0.0000 0.0000 24560.8402 -37164.3980 312.1224 -61725.2382 -36974.7523 309.8224 49.6559 84.8058 349664.4891 13.4409 13.4235 PRESSURE: 46906000 331.345 -312.532 -58.2802 -312.532 -190.705 -9.96444 -58.2802 -9.96444 -1.46055 GPRESSURE: 46906000 366.117 -260.251 -67.3947 -246.585 -282.683 -58.8662 -55.5185 201.855 127.517 PRESSAVG: 46906000 -15.0534 -55.9587 30.5307 -55.9587 -12.1267 22.9825 30.5307 22.9825 -28.274 GPRESSAVG: 46906000 -15.3308 -55.9897 30.9754 -57.913 -11.3381 22.1324 27.8432 23.9554 -27.5545 TIMING: 46906000 CPU: 79616, 0.009681/step Wall: 79616, 0.009681/step, 8.32029 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46906000 1904.6527 10509.3919 6922.9776 87.8518 -81472.8915 512.5708 0.0000 0.0000 24282.2503 -37253.1965 308.5820 -61535.4468 -37080.7500 310.1235 46.3931 70.3170 348607.2534 -18.4847 -18.0745 PRESSURE: 46906500 65.0679 188.508 31.9684 188.508 477.296 -69.4386 31.9684 -69.4386 506.903 GPRESSURE: 46906500 -29.1299 190.249 17.9141 253.562 408.838 -171.256 63.6234 298.746 740.233 PRESSAVG: 46906500 40.449 18.0944 -10.9844 18.0944 2.83373 22.468 -10.9844 22.468 -21.1908 GPRESSAVG: 46906500 40.1971 15.7583 -12.0259 17.6426 4.1699 22.4823 -9.91846 22.8334 -21.6221 TIMING: 46906500 CPU: 79620.9, 0.00976859/step Wall: 79620.9, 0.00976859/step, 8.39421 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46906500 1916.8971 10435.1667 6913.0886 100.9351 -81469.3646 637.5393 0.0000 0.0000 24370.4692 -37095.2687 309.7031 -61465.7378 -36923.7060 309.6924 349.7553 373.3135 349746.4676 7.3640 7.5816 LDB: ============= START OF LOAD BALANCING ============== 79623.1 LDB: ============== END OF LOAD BALANCING =============== 79623.1 LDB: =============== DONE WITH MIGRATION ================ 79623.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79623.5 LDB: Largest compute 2515 load 0.045376 is 13.8% of average load 0.329694 LDB: Average compute 0.012509 is 3.8% of average load 0.329694 LDB: TIME 79623.5 LOAD: AVG 0.329694 MAX 0.37011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79623.5 LOAD: AVG 0.329694 MAX 0.37011 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79623.5 LOAD: AVG 0.329694 MAX 0.349164 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79623.5 LDB: =============== DONE WITH MIGRATION ================ 79623.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46907000 394.654 10.523 -130.142 10.523 38.6172 209.166 -130.142 209.166 238.664 GPRESSURE: 46907000 478.214 93.8801 118.049 -144.554 -197.809 173.09 -134.249 28.6027 382.239 PRESSAVG: 46907000 -21.3551 -37.8421 -31.7424 -37.8421 10.9228 12.1626 -31.7424 12.1626 -19.9474 GPRESSAVG: 46907000 -21.6211 -36.1204 -31.0231 -37.3202 8.87726 11.7217 -33.0222 13.5473 -21.6527 TIMING: 46907000 CPU: 79625.8, 0.00977499/step Wall: 79625.8, 0.00977499/step, 8.39835 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46907000 1831.4315 10376.7646 6897.3278 96.3426 -81328.9025 610.0244 0.0000 0.0000 24492.8849 -37024.1267 311.2588 -61517.0116 -36848.8283 310.8757 223.9787 220.8813 350318.2052 -10.1266 -11.4655 PRESSURE: 46907500 -127.612 -70.829 126.057 -70.829 2.18734 413.949 126.057 413.949 -263.876 GPRESSURE: 46907500 -187.132 -74.7479 -57.1474 -65.7947 -142.492 405.548 132.675 402.017 -78.1611 PRESSAVG: 46907500 -13.6077 10.4012 1.18256 10.4012 -21.4189 27.9063 1.18256 27.9063 1.97325 GPRESSAVG: 46907500 -15.1236 8.58449 0.350223 10.9333 -22.3314 29.5195 2.17945 26.7675 1.15847 TIMING: 46907500 CPU: 79630.7, 0.00972488/step Wall: 79630.7, 0.00972488/step, 8.35394 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46907500 1937.5430 10456.1297 6952.1884 81.9966 -81639.1762 718.3388 0.0000 0.0000 24285.2359 -37207.7439 308.6199 -61492.9797 -37025.0434 309.8068 -129.7670 -135.9287 350644.7208 -11.0178 -12.0989 PRESSURE: 46908000 116.662 -184.02 -83.6348 -184.02 -501.981 64.3874 -83.6348 64.3874 -399.508 GPRESSURE: 46908000 87.4023 24.2564 27.0456 -152.92 -419.874 182.355 -58.0819 -58.9459 -428.736 PRESSAVG: 46908000 -29.4191 -44.3263 -37.3231 -44.3263 10.0085 80.3656 -37.3231 80.3656 -6.04876 GPRESSAVG: 46908000 -29.7535 -44.3795 -38.3575 -44.2991 9.96073 80.2171 -37.7771 80.734 -6.56429 TIMING: 46908000 CPU: 79635.5, 0.00974331/step Wall: 79635.5, 0.00974331/step, 8.36842 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46908000 1900.6724 10410.5057 6882.2526 90.7909 -81253.7061 381.8749 0.0000 0.0000 24384.3667 -37203.2430 309.8797 -61587.6097 -37028.2261 310.0386 -261.6089 -253.7361 351506.3725 -8.4865 -8.7857 LDB: ============= START OF LOAD BALANCING ============== 79638.7 LDB: ============== END OF LOAD BALANCING =============== 79638.7 LDB: =============== DONE WITH MIGRATION ================ 79638.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79639.1 LDB: Largest compute 2612 load 0.046029 is 13.9% of average load 0.330482 LDB: Average compute 0.012433 is 3.8% of average load 0.330482 LDB: TIME 79639.1 LOAD: AVG 0.330482 MAX 0.358436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79639.1 LOAD: AVG 0.330482 MAX 0.358436 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79639.1 LOAD: AVG 0.330482 MAX 0.350137 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79639.1 LDB: =============== DONE WITH MIGRATION ================ 79639.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46908500 196.829 -256.457 -297.879 -256.457 -143.639 49.5675 -297.879 49.5675 -215.896 GPRESSURE: 46908500 313.116 -170.571 -265.001 -167.258 -246.185 137.076 -261.158 -57.2477 -143.511 PRESSAVG: 46908500 -68.0205 -44.2006 -32.2693 -44.2006 54.5143 65.2513 -32.2693 65.2513 -1.35782 GPRESSAVG: 46908500 -67.1116 -42.1081 -31.7783 -45.9774 55.145 66.4953 -31.1003 63.8953 -1.57083 TIMING: 46908500 CPU: 79640.4, 0.00974062/step Wall: 79640.4, 0.00974062/step, 8.36476 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46908500 1907.4747 10500.4331 6941.0291 86.3812 -81162.7992 642.4244 0.0000 0.0000 24582.8550 -36502.2017 312.4021 -61085.0567 -36322.8158 311.5863 -54.2355 -25.5267 351714.8678 -4.9547 -4.5125 PRESSURE: 46909000 922.426 123.464 -142.575 123.464 -183.67 298.377 -142.575 298.377 7.56252 GPRESSURE: 46909000 839.669 193.353 4.0711 -62.3991 -85.9082 292.052 -261.605 394.071 16.8582 PRESSAVG: 46909000 68.8542 -29.3138 -49.942 -29.3138 8.10775 -12.9507 -49.942 -12.9507 -12.8158 GPRESSAVG: 46909000 66.9123 -28.009 -48.9535 -30.8337 9.67292 -12.1515 -49.419 -14.7361 -11.4813 TIMING: 46909000 CPU: 79645.2, 0.00967513/step Wall: 79645.2, 0.00967513/step, 8.30718 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46909000 1840.6960 10486.6440 6891.2473 84.0558 -81301.9681 650.7218 0.0000 0.0000 24376.5369 -36972.0661 309.7802 -61348.6030 -36791.0727 312.1868 248.7726 256.8731 351054.6012 21.3820 21.7013 PRESSURE: 46909500 92.7265 -161.872 -86.4959 -161.872 258.854 -16.5229 -86.4959 -16.5229 114.837 GPRESSURE: 46909500 19.6764 -227.323 -149.65 -218.373 374.746 4.74755 -41.7027 -13.3013 114.462 PRESSAVG: 46909500 -5.1452 -19.0722 27.7868 -19.0722 50.497 -18.6394 27.7868 -18.6394 17.7644 GPRESSAVG: 46909500 -5.20571 -18.5091 28.076 -20.8541 52.1558 -19.8007 24.7582 -19.8399 16.3236 TIMING: 46909500 CPU: 79650.1, 0.00970081/step Wall: 79650.1, 0.00970081/step, 8.32788 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46909500 1887.2672 10426.3336 6860.6598 86.5460 -81478.1470 787.3793 0.0000 0.0000 24253.7744 -37176.1866 308.2201 -61429.9610 -37003.7765 310.6403 155.4726 169.6279 350407.3502 21.0387 21.0912 LDB: ============= START OF LOAD BALANCING ============== 79654.2 LDB: ============== END OF LOAD BALANCING =============== 79654.2 LDB: =============== DONE WITH MIGRATION ================ 79654.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79654.6 LDB: Largest compute 107 load 0.045292 is 13.7% of average load 0.329546 LDB: Average compute 0.012483 is 3.8% of average load 0.329546 LDB: TIME 79654.6 LOAD: AVG 0.329546 MAX 0.356881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79654.6 LOAD: AVG 0.329546 MAX 0.356881 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79654.6 LOAD: AVG 0.329546 MAX 0.348344 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79654.6 LDB: =============== DONE WITH MIGRATION ================ 79654.6 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 -285.976 -192.409 93.6268 -192.409 -9.52452 68.1283 93.6268 68.1283 470.811 GPRESSURE: 46910000 -190.372 -212.248 227.041 -92.8962 -2.95839 227.096 -49.3484 56.9583 415.073 PRESSAVG: 46910000 -17.5847 -65.6358 21.1061 -65.6358 62.5273 33.1155 21.1061 33.1155 12.3423 GPRESSAVG: 46910000 -15.4565 -68.3216 21.2675 -62.9215 62.6551 32.8064 19.3744 33.9705 11.5657 TIMING: 46910000 CPU: 79654.9, 0.00971035/step Wall: 79654.9, 0.00971035/step, 8.33472 hours remaining, 3951.871094 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: 46910000 1891.8625 10438.4439 6921.5320 85.3689 -81275.5291 518.7065 0.0000 0.0000 24508.0138 -36911.6013 311.4510 -61419.6151 -36727.8719 310.7583 58.4366 73.9143 349757.1473 19.0950 19.5881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46910000 PRESSURE: 46910500 -144.258 -321.488 39.7972 -321.488 -425.16 -213.871 39.7972 -213.871 -504.896 GPRESSURE: 46910500 -78.2371 -269.239 158.482 -329.492 -378.762 -255.32 253.471 -149.627 -597.628 PRESSAVG: 46910500 -34.812 -63.2005 -45.0947 -63.2005 34.3528 -43.4424 -45.0947 -43.4424 -4.31604 GPRESSAVG: 46910500 -32.9372 -63.7141 -45.8357 -62.4594 34.543 -43.9017 -44.6646 -42.2444 -4.5355 TIMING: 46910500 CPU: 79659.8, 0.00966515/step Wall: 79659.8, 0.00966515/step, 8.29458 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46910500 1941.9904 10494.6659 6925.5168 88.6547 -81155.4474 636.9186 0.0000 0.0000 24471.0743 -36596.6267 310.9816 -61067.7011 -36397.1071 311.9529 -358.1047 -351.5426 352098.3285 -1.5918 -0.9766 PRESSURE: 46911000 90.1023 2.94007 -264.364 2.94007 48.1951 -75.3387 -264.364 -75.3387 -236.386 GPRESSURE: 46911000 -16.6078 23.418 -167.299 -127.488 274.113 -213.969 -241.608 -88.5332 -328.794 PRESSAVG: 46911000 59.1029 -65.8639 18.3026 -65.8639 5.66516 -10.0155 18.3026 -10.0155 -9.22366 GPRESSAVG: 46911000 58.6455 -65.6591 21.0157 -66.4879 5.38539 -10.5683 16.042 -9.60218 -10.1562 TIMING: 46911000 CPU: 79664.6, 0.00963529/step Wall: 79664.6, 0.00963529/step, 8.26761 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46911000 1926.6781 10370.8797 6927.8109 93.6491 -81285.2427 669.6731 0.0000 0.0000 24465.2404 -36831.3114 310.9075 -61296.5518 -36656.4386 311.9857 -32.6964 -23.7627 352572.7179 18.5148 17.9582 LDB: ============= START OF LOAD BALANCING ============== 79669.7 LDB: ============== END OF LOAD BALANCING =============== 79669.7 LDB: =============== DONE WITH MIGRATION ================ 79669.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79670.1 LDB: Largest compute 107 load 0.043977 is 13.4% of average load 0.328648 LDB: Average compute 0.012433 is 3.8% of average load 0.328648 LDB: TIME 79670.1 LOAD: AVG 0.328648 MAX 0.362946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79670.1 LOAD: AVG 0.328648 MAX 0.362946 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79670.1 LOAD: AVG 0.328648 MAX 0.3482 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79670.1 LDB: =============== DONE WITH MIGRATION ================ 79670.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46911500 2.93626 -304.649 42.9631 -304.649 94.6721 10.6337 42.9631 10.6337 -424.602 GPRESSURE: 46911500 -61.9948 -280.845 246.662 -163.249 24.9334 81.2022 -191.338 92.1858 -236.855 PRESSAVG: 46911500 -35.1213 -99.6772 -55.9392 -99.6772 -39.2913 -36.7054 -55.9392 -36.7054 -19.341 GPRESSAVG: 46911500 -34.5188 -99.1571 -56.2651 -99.5777 -40.5562 -37.6578 -56.2623 -37.8362 -20.9535 TIMING: 46911500 CPU: 79669.4, 0.00964223/step Wall: 79669.4, 0.00964222/step, 8.27222 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46911500 1934.7565 10493.1394 6887.4866 96.9942 -81191.3814 670.4167 0.0000 0.0000 24298.4102 -36810.1779 308.7874 -61108.5881 -36630.5920 310.1934 -108.9979 -91.3053 353353.2126 -31.2512 -32.0095 PRESSURE: 46912000 -422.633 262.595 74.5244 262.595 -353.044 -53.4881 74.5244 -53.4881 75.4478 GPRESSURE: 46912000 -346.651 114.108 56.1443 187.511 -421.422 -137.716 32.5842 -66.3116 116.652 PRESSAVG: 46912000 -67.5795 -60.369 43.5573 -60.369 47.6852 -59.6212 43.5573 -59.6212 4.85907 GPRESSAVG: 46912000 -66.6079 -60.4143 42.6756 -60.4911 50.1136 -58.1312 45.026 -58.12 5.23391 TIMING: 46912000 CPU: 79674.2, 0.00964995/step Wall: 79674.2, 0.00964995/step, 8.27751 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46912000 1917.8200 10394.4102 6884.5979 89.5292 -81063.0742 426.7863 0.0000 0.0000 24450.3752 -36899.5554 310.7185 -61349.9306 -36713.9393 310.3475 -233.4094 -217.1404 352176.6215 -5.0118 -3.7535 PRESSURE: 46912500 541.803 -169.26 -136.232 -169.26 336.949 80.331 -136.232 80.331 265.557 GPRESSURE: 46912500 590.181 -141.872 -46.1955 33.1741 445.911 215.152 -337.847 -25.2585 147.153 PRESSAVG: 46912500 -52.2145 -36.5775 37.5733 -36.5775 96.9038 -71.9562 37.5733 -71.9562 -6.69337 GPRESSAVG: 46912500 -53.473 -37.2935 35.3161 -36.5041 96.6867 -73.2458 38.2242 -72.6254 -6.47291 TIMING: 46912500 CPU: 79679.1, 0.00967065/step Wall: 79679.1, 0.00967065/step, 8.29393 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46912500 1812.4984 10408.5254 6899.4890 88.7140 -81605.0863 799.5923 0.0000 0.0000 24318.7939 -37277.4734 309.0464 -61596.2673 -37096.5698 309.5541 381.4365 394.4148 350942.8198 12.6653 12.2469 LDB: ============= START OF LOAD BALANCING ============== 79685.1 LDB: ============== END OF LOAD BALANCING =============== 79685.1 LDB: =============== DONE WITH MIGRATION ================ 79685.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79685.5 LDB: Largest compute 132 load 0.047970 is 14.5% of average load 0.331449 LDB: Average compute 0.012503 is 3.8% of average load 0.331449 LDB: TIME 79685.5 LOAD: AVG 0.331449 MAX 0.357153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79685.5 LOAD: AVG 0.331449 MAX 0.357153 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79685.5 LOAD: AVG 0.331449 MAX 0.350646 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79685.5 LDB: =============== DONE WITH MIGRATION ================ 79685.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46913000 -286.037 -73.7992 -8.40659 -73.7992 -27.2664 -218.494 -8.40659 -218.494 -316.321 GPRESSURE: 46913000 -395.453 -185.312 -39.8302 165.472 186.645 -220.963 -63.4389 42.6774 -375.35 PRESSAVG: 46913000 23.0613 -50.2844 44.7346 -50.2844 43.8318 8.31265 44.7346 8.31265 28.831 GPRESSAVG: 46913000 22.1368 -51.1942 44.0276 -49.2378 44.6435 7.55773 44.6005 8.3838 27.2252 TIMING: 46913000 CPU: 79683.9, 0.00965874/step Wall: 79683.9, 0.00965874/step, 8.28237 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46913000 1935.6892 10442.6257 6925.2649 87.2271 -81738.8024 643.7573 0.0000 0.0000 24433.1023 -37271.1358 310.4990 -61704.2382 -37094.6112 308.7650 -209.8746 -194.7194 349431.9493 31.9080 31.3351 PRESSURE: 46913500 -59.7767 119.388 4.32616 119.388 211.745 33.5716 4.32616 33.5716 -1.6795 GPRESSURE: 46913500 65.8696 -81.312 -16.8009 -31.0229 203.229 -71.1531 -54.5397 1.36354 -10.6589 PRESSAVG: 46913500 -17.5443 -56.1353 -68.291 -56.1353 55.7176 -17.1011 -68.291 -17.1011 -6.29773 GPRESSAVG: 46913500 -17.3075 -55.9026 -67.972 -57.8219 55.9288 -17.7348 -66.3666 -17.4709 -7.27646 TIMING: 46913500 CPU: 79688.7, 0.00961862/step Wall: 79688.7, 0.00961862/step, 8.24663 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46913500 1918.7278 10524.3248 6871.9923 81.7621 -81778.0308 670.1748 0.0000 0.0000 24405.9014 -37305.1476 310.1534 -61711.0490 -37123.7418 309.2319 50.0964 86.1464 349316.1668 10.6252 10.4483 PRESSURE: 46914000 232.71 42.0084 95.2141 42.0084 -120.021 3.45341 95.2141 3.45341 -468.723 GPRESSURE: 46914000 264.977 231.569 90.4809 31.9454 -205.497 47.4424 125.599 162.414 -365.425 PRESSAVG: 46914000 -7.48294 -92.5135 -44.7836 -92.5135 114.488 41.3654 -44.7836 41.3654 -15.7155 GPRESSAVG: 46914000 -7.56494 -92.4103 -44.5053 -92.7082 114.097 40.1953 -44.0301 42.5681 -14.4271 TIMING: 46914000 CPU: 79693.6, 0.00968082/step Wall: 79693.6, 0.00968082/step, 8.29862 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46914000 1892.4552 10422.7941 6882.8584 95.2573 -81538.2904 570.7400 0.0000 0.0000 24450.8410 -37223.3444 310.7245 -61674.1854 -37043.2501 309.3451 -118.6780 -101.9815 349318.4389 30.4297 30.7017 PRESSURE: 46914500 -229.372 -8.26836 -312.288 -8.26836 80.4062 336.13 -312.288 336.13 -372.423 GPRESSURE: 46914500 -219.939 -111.049 -415.89 6.01748 146.676 406.011 -122.637 117.298 -375.001 PRESSAVG: 46914500 -3.94594 -63.2916 -21.1914 -63.2916 -2.34427 56.1275 -21.1914 56.1275 -16.3176 GPRESSAVG: 46914500 -3.39419 -67.5045 -21.022 -62.4427 -1.7299 57.447 -21.5288 55.2762 -15.6009 TIMING: 46914500 CPU: 79698.4, 0.0096061/step Wall: 79698.4, 0.0096061/step, 8.23323 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46914500 1906.8013 10581.0037 6934.2386 93.9979 -81604.9109 747.7997 0.0000 0.0000 24294.7450 -37046.3248 308.7408 -61341.0698 -36881.0886 310.0652 -173.7962 -149.4214 351559.6684 -7.5359 -6.9083 LDB: ============= START OF LOAD BALANCING ============== 79700.5 LDB: ============== END OF LOAD BALANCING =============== 79700.5 LDB: =============== DONE WITH MIGRATION ================ 79700.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79700.9 LDB: Largest compute 2612 load 0.044248 is 13.4% of average load 0.330530 LDB: Average compute 0.012444 is 3.8% of average load 0.330530 LDB: TIME 79700.9 LOAD: AVG 0.33053 MAX 0.352449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79700.9 LOAD: AVG 0.33053 MAX 0.352449 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79700.9 LOAD: AVG 0.33053 MAX 0.349981 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79700.9 LDB: =============== DONE WITH MIGRATION ================ 79700.9 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 -572.495 -101.109 -179.771 -101.109 23.3409 243.441 -179.771 243.441 268.288 GPRESSURE: 46915000 -508.726 -190.143 -239.046 -158.356 32.9219 211.343 -149.657 188.589 242.196 PRESSAVG: 46915000 -96.3037 -7.44994 1.54821 -7.44994 70.7016 30.7655 1.54821 30.7655 20.8803 GPRESSAVG: 46915000 -95.5149 -6.66519 1.01242 -8.26306 69.2616 29.2534 0.278423 33.0106 20.4765 TIMING: 46915000 CPU: 79703.2, 0.00969676/step Wall: 79703.2, 0.00969676/step, 8.30959 hours remaining, 3951.871094 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: 46915000 1978.0728 10454.2014 6914.9874 83.1750 -81501.5103 702.3636 0.0000 0.0000 24428.2716 -36940.4384 310.4377 -61368.7100 -36761.1404 310.1174 -93.6221 -77.8693 350803.4611 -1.5739 -1.9256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46915000 PRESSURE: 46915500 -58.8912 105.917 -65.0098 105.917 -412.019 181.593 -65.0098 181.593 -447.911 GPRESSURE: 46915500 -59.3148 177.974 -73.6954 93.9715 -401.569 145.297 -262.229 39.6759 -453.949 PRESSAVG: 46915500 6.76752 -35.3337 -10.8253 -35.3337 51.0062 -15.7046 -10.8253 -15.7046 14.3356 GPRESSAVG: 46915500 5.46817 -34.0052 -8.14348 -38.7914 51.4597 -16.3131 -10.6763 -14.592 13.7457 TIMING: 46915500 CPU: 79708.1, 0.00969963/step Wall: 79708.1, 0.00969963/step, 8.3107 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46915500 1935.2326 10303.8222 6936.0168 93.8874 -81460.0029 558.0047 0.0000 0.0000 24344.8104 -37288.2289 309.3770 -61633.0393 -37100.7080 310.8426 -306.2739 -304.9443 350113.4424 24.0364 23.5579 PRESSURE: 46916000 -87.6079 87.5573 111.249 87.5573 -374.723 -46.9336 111.249 -46.9336 449.842 GPRESSURE: 46916000 6.19967 -33.7441 -25.5829 147.971 -421.152 70.6452 69.9095 -102.176 480.409 PRESSAVG: 46916000 61.7294 -16.7838 1.78545 -16.7838 4.51049 36.4461 1.78545 36.4461 -25.5237 GPRESSAVG: 46916000 62.4026 -17.254 2.08614 -14.9866 5.263 37.4159 3.88301 36.4101 -23.8162 TIMING: 46916000 CPU: 79712.9, 0.00964408/step Wall: 79712.9, 0.00964408/step, 8.26176 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46916000 1885.6066 10287.4748 6862.2319 95.6581 -81549.3596 704.6426 0.0000 0.0000 24502.2160 -37211.5295 311.3773 -61713.7455 -37032.2595 309.2243 -4.1629 21.8188 349602.6498 13.5721 14.6165 LDB: ============= START OF LOAD BALANCING ============== 79716 LDB: ============== END OF LOAD BALANCING =============== 79716 LDB: =============== DONE WITH MIGRATION ================ 79716 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79716.4 LDB: Largest compute 2612 load 0.044331 is 13.4% of average load 0.330563 LDB: Average compute 0.012465 is 3.8% of average load 0.330563 LDB: TIME 79716.4 LOAD: AVG 0.330563 MAX 0.353441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79716.4 LOAD: AVG 0.330563 MAX 0.353441 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79716.4 LOAD: AVG 0.330563 MAX 0.350166 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79716.4 LDB: =============== DONE WITH MIGRATION ================ 79716.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46916500 -505.072 -310.316 124.1 -310.316 557.305 21.5445 124.1 21.5445 110.955 GPRESSURE: 46916500 -501.287 -413.107 47.786 -218.639 487.819 185.943 146.851 196.165 214.399 PRESSAVG: 46916500 34.2878 6.07539 52.5855 6.07539 -2.17305 -24.6278 52.5855 -24.6278 -7.81191 GPRESSAVG: 46916500 34.4568 4.98886 52.9509 5.85533 -3.07892 -23.084 52.0318 -25.3322 -7.28056 TIMING: 46916500 CPU: 79717.7, 0.00965299/step Wall: 79717.7, 0.00965299/step, 8.26805 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46916500 1970.8340 10368.5553 6932.0933 93.1915 -81217.0503 462.0100 0.0000 0.0000 24456.3763 -36933.9899 310.7948 -61390.3662 -36755.9519 310.0802 54.3958 66.9769 350233.3995 8.1009 8.0324 PRESSURE: 46917000 -224.381 -65.1317 -38.4951 -65.1317 -137.082 263.139 -38.4951 263.139 -221.563 GPRESSURE: 46917000 -219.88 115.025 34.6178 -120.489 -164.142 176.985 181.145 272.602 -170.891 PRESSAVG: 46917000 -12.196 32.0474 62.0603 32.0474 -16.7762 -35.7932 62.0603 -35.7932 10.528 GPRESSAVG: 46917000 -13.545 32.7576 63.1023 32.7902 -17.4699 -35.1349 62.1174 -34.0094 12.6073 TIMING: 46917000 CPU: 79722.5, 0.00968856/step Wall: 79722.5, 0.00968856/step, 8.29717 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46917000 1941.8622 10434.1474 6898.9988 79.6004 -81334.7169 708.7673 0.0000 0.0000 24491.0883 -36780.2526 311.2359 -61271.3409 -36594.7458 311.6826 -194.3421 -184.9711 351037.7769 -6.1481 -6.1359 PRESSURE: 46917500 535.246 230.153 47.3233 230.153 199.658 -232.928 47.3233 -232.928 251.762 GPRESSURE: 46917500 419.061 290.756 79.2176 -163.683 283.45 -274.187 -10.457 9.9822 349.157 PRESSAVG: 46917500 -41.4512 2.04139 27.7026 2.04139 46.9669 28.2927 27.7026 28.2927 17.8701 GPRESSAVG: 46917500 -40.0187 2.53671 27.3065 0.868256 49.6464 28.1584 29.2702 27.5897 16.2952 TIMING: 46917500 CPU: 79727.4, 0.00966602/step Wall: 79727.4, 0.00966602/step, 8.27653 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46917500 1831.4751 10334.0112 6873.1837 89.2168 -81306.5860 764.8235 0.0000 0.0000 24692.8447 -36721.0311 313.7999 -61413.8758 -36530.4541 312.0497 328.8884 350.5561 351052.5500 7.7953 8.6409 LDB: ============= START OF LOAD BALANCING ============== 79731.5 LDB: ============== END OF LOAD BALANCING =============== 79731.5 LDB: =============== DONE WITH MIGRATION ================ 79731.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79731.9 LDB: Largest compute 2632 load 0.041560 is 12.7% of average load 0.326948 LDB: Average compute 0.012410 is 3.8% of average load 0.326948 LDB: TIME 79731.9 LOAD: AVG 0.326948 MAX 0.359409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79731.9 LOAD: AVG 0.326948 MAX 0.359409 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79731.9 LOAD: AVG 0.326948 MAX 0.345954 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79731.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79731.9 PRESSURE: 46918000 41.3203 201.571 -213.629 201.571 -55.2785 509.32 -213.629 509.32 235.21 GPRESSURE: 46918000 -50.515 82.0724 -206.605 144.77 147.016 511.212 -219.616 426.894 232.878 PRESSAVG: 46918000 -53.0408 -65.9823 -59.7582 -65.9823 71.3393 23.3694 -59.7582 23.3694 6.74299 GPRESSAVG: 46918000 -52.1581 -66.1231 -59.2089 -64.5233 70.4118 22.4687 -59.0767 23.2462 5.12773 TIMING: 46918000 CPU: 79732.2, 0.00967588/step Wall: 79732.2, 0.00967588/step, 8.28363 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46918000 1930.4559 10558.4516 6931.4672 92.0515 -81372.8861 562.1724 0.0000 0.0000 24468.6970 -36829.5904 310.9514 -61298.2874 -36648.5474 311.2488 73.7507 109.7930 351453.1472 8.3472 7.7938 PRESSURE: 46918500 79.5769 129.113 -370.771 129.113 -486.247 -95.9736 -370.771 -95.9736 -220.718 GPRESSURE: 46918500 175.914 22.848 -362.576 111.718 -514.858 -68.844 -168.841 -15.3728 -240.755 PRESSAVG: 46918500 -22.3519 -83.0859 -8.5808 -83.0859 71.9579 -6.66718 -8.5808 -6.66718 -52.73 GPRESSAVG: 46918500 -24.2692 -83.1127 -8.41287 -83.028 73.1982 -7.50915 -9.12539 -5.80945 -52.9631 TIMING: 46918500 CPU: 79737.1, 0.00970645/step Wall: 79737.1, 0.00970645/step, 8.30845 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46918500 1901.3456 10361.3009 6895.3719 86.9305 -81403.5135 695.6803 0.0000 0.0000 24535.4344 -36927.4499 311.7995 -61462.8843 -36740.4621 311.3211 -209.1295 -193.2328 350076.4539 -1.0413 -1.3447 PRESSURE: 46919000 -12.4699 208.209 -41.7574 208.209 -265.537 176.721 -41.7574 176.721 -63.8654 GPRESSURE: 46919000 -36.8515 191.478 -109.302 161.927 -253.83 112.453 -17.2058 88.9966 16.9306 PRESSAVG: 46919000 -43.3505 -93.4 10.8603 -93.4 57.5683 -7.80185 10.8603 -7.80185 -17.4892 GPRESSAVG: 46919000 -45.3599 -93.7863 10.4412 -92.9924 57.4491 -8.07058 10.2712 -8.22708 -16.9566 TIMING: 46919000 CPU: 79741.9, 0.00965549/step Wall: 79741.9, 0.00965549/step, 8.26349 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46919000 1879.9017 10470.5458 6871.2387 87.1489 -81437.4559 584.0279 0.0000 0.0000 24233.6627 -37310.9302 307.9645 -61544.5929 -37125.7661 309.2845 -113.9575 -91.2502 351580.0269 -1.0905 -1.6225 LDB: ============= START OF LOAD BALANCING ============== 79747 LDB: ============== END OF LOAD BALANCING =============== 79747 LDB: =============== DONE WITH MIGRATION ================ 79747 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79747.4 LDB: Largest compute 2515 load 0.043171 is 13.0% of average load 0.331566 LDB: Average compute 0.012459 is 3.8% of average load 0.331566 LDB: TIME 79747.4 LOAD: AVG 0.331566 MAX 0.359296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79747.4 LOAD: AVG 0.331566 MAX 0.359296 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79747.4 LOAD: AVG 0.331566 MAX 0.350262 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79747.4 LDB: =============== DONE WITH MIGRATION ================ 79747.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46919500 -213.468 478.109 129.735 478.109 263.749 556.981 129.735 556.981 -581.59 GPRESSURE: 46919500 -189.316 412.193 117.885 292.535 294.155 471.898 58.289 410.475 -623.109 PRESSAVG: 46919500 -31.3038 -35.2214 -0.03273 -35.2214 36.749 28.8343 -0.03273 28.8343 -15.3878 GPRESSAVG: 46919500 -29.6161 -37.2833 1.15317 -36.923 37.1153 28.8135 -0.211353 29.1713 -16.2102 TIMING: 46919500 CPU: 79746.8, 0.00972266/step Wall: 79746.8, 0.00972266/step, 8.31963 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46919500 1891.3643 10449.4856 6895.9802 92.4175 -81633.4622 575.8249 0.0000 0.0000 24544.9457 -37183.4440 311.9204 -61728.3897 -37012.2105 309.6836 -177.1028 -172.7566 350150.3909 -3.3142 -2.9037 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 -349.634 133.596 49.8867 133.596 -1114.48 -5.99883 49.8867 -5.99883 -611.767 GPRESSURE: 46920000 -417.103 203.127 -62.006 317.56 -892.42 -40.4917 93.9624 -9.97572 -603.783 PRESSAVG: 46920000 -44.0366 27.9722 42.6517 27.9722 34.4791 -2.86207 42.6517 -2.86207 28.4801 GPRESSAVG: 46920000 -44.51 26.0886 42.7323 28.9947 33.0283 -1.91404 44.5068 -3.36957 27.5609 TIMING: 46920000 CPU: 79751.6, 0.00968099/step Wall: 79751.6, 0.00968098/step, 8.28262 hours remaining, 3951.871094 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: 46920000 1954.1999 10473.4588 6895.4758 89.3256 -81090.7377 395.9232 0.0000 0.0000 24179.3897 -37102.9647 307.2748 -61282.3544 -36932.3340 310.4369 -691.9608 -637.7684 350983.1540 6.3075 5.3597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46920000 PRESSURE: 46920500 201.988 -98.9258 -74.1497 -98.9258 259.576 114.471 -74.1497 114.471 194.505 GPRESSURE: 46920500 217.567 36.2279 40.8051 -20.6269 391.516 69.489 37.8271 213.206 140.14 PRESSAVG: 46920500 3.49853 -3.30199 12.3838 -3.30199 19.257 66.6606 12.3838 66.6606 -10.35 GPRESSAVG: 46920500 4.77185 -1.68139 12.9261 -3.20072 17.8616 65.8262 12.3079 68.1682 -11.2707 TIMING: 46920500 CPU: 79756.5, 0.00974111/step Wall: 79756.5, 0.00974111/step, 8.33271 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46920500 1940.0610 10409.3279 6902.2313 96.8159 -81067.0567 514.2898 0.0000 0.0000 24159.0739 -37045.2570 307.0167 -61204.3309 -36869.3715 310.4404 218.6894 249.7410 350362.0806 4.1352 3.7876 LDB: ============= START OF LOAD BALANCING ============== 79762.5 LDB: ============== END OF LOAD BALANCING =============== 79762.5 LDB: =============== DONE WITH MIGRATION ================ 79762.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79762.9 LDB: Largest compute 2515 load 0.043280 is 13.1% of average load 0.329996 LDB: Average compute 0.012478 is 3.8% of average load 0.329996 LDB: TIME 79762.9 LOAD: AVG 0.329996 MAX 0.349952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79762.9 LOAD: AVG 0.329996 MAX 0.349952 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79762.9 LOAD: AVG 0.329996 MAX 0.346463 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79762.9 LDB: =============== DONE WITH MIGRATION ================ 79762.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46921000 322.5 -28.653 145.419 -28.653 -424.709 -353.908 145.419 -353.908 153.46 GPRESSURE: 46921000 240.989 -31.4 109.046 149.195 -232.45 -387.171 79.5213 -67.8359 35.0136 PRESSAVG: 46921000 -43.1502 -50.1866 -46.9825 -50.1866 -10.7573 -36.4195 -46.9825 -36.4195 -15.1346 GPRESSAVG: 46921000 -44.1797 -51.0406 -47.3103 -49.5834 -11.6465 -35.2122 -45.8705 -36.4245 -13.9099 TIMING: 46921000 CPU: 79761.3, 0.00970179/step Wall: 79761.3, 0.00970179/step, 8.29773 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46921000 1887.3050 10507.4100 6898.6678 84.4397 -81571.3303 704.9972 0.0000 0.0000 24364.0879 -37124.4227 309.6220 -61488.5106 -36952.1604 310.1479 17.0835 14.5178 349151.1702 -23.0140 -23.2454 PRESSURE: 46921500 -287.971 -58.9103 -11.33 -58.9103 14.5854 299.839 -11.33 299.839 174.535 GPRESSURE: 46921500 -223.848 -11.309 -9.65037 21.0066 -34.5759 322.847 -4.48068 58.8703 224.69 PRESSAVG: 46921500 31.4106 -18.8485 -17.4541 -18.8485 51.6792 -11.8862 -17.4541 -11.8862 20.9604 GPRESSAVG: 46921500 31.0261 -15.8668 -15.0838 -19.4327 53.2136 -9.14451 -20.424 -13.7701 19.9 TIMING: 46921500 CPU: 79766.2, 0.0097129/step Wall: 79766.2, 0.0097129/step, 8.30588 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46921500 1890.6239 10460.2681 6908.6945 86.5210 -81450.6761 538.9174 0.0000 0.0000 24316.0702 -37249.5811 309.0118 -61565.6513 -37078.2140 310.1106 -32.9502 -11.2447 349712.5874 34.6834 34.7132 PRESSURE: 46922000 -267.561 -104.526 62.7126 -104.526 -324.873 430.812 62.7126 430.812 -368.431 GPRESSURE: 46922000 -197.145 -44.5399 -49.5702 -118.344 -332.646 475.437 252.496 356.21 -440.329 PRESSAVG: 46922000 -0.265423 25.4754 -51.7839 25.4754 6.64396 6.57588 -51.7839 6.57588 -19.615 GPRESSAVG: 46922000 -1.7811 24.9986 -51.6532 26.4888 5.14796 4.90828 -51.8408 7.81147 -21.27 TIMING: 46922000 CPU: 79771, 0.00971152/step Wall: 79771, 0.00971152/step, 8.30335 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46922000 1949.0381 10438.2915 6912.6392 88.0455 -81320.4368 464.8253 0.0000 0.0000 24516.7873 -36950.8099 311.5625 -61467.5972 -36778.6267 309.6871 -320.2884 -323.3731 351120.6693 -4.4122 -5.9677 PRESSURE: 46922500 255.055 64.1877 -294.537 64.1877 295.934 173.286 -294.537 173.286 569.923 GPRESSURE: 46922500 527.21 2.5248 -189.65 144.798 219.258 296.848 -261.415 267.045 469.651 PRESSAVG: 46922500 16.9779 -23.6141 -90.1604 -23.6141 27.5153 27.1741 -90.1604 27.1741 -3.74225 GPRESSAVG: 46922500 16.8904 -23.1554 -88.3535 -23.2533 29.5348 26.1241 -88.0429 27.2902 -4.34649 TIMING: 46922500 CPU: 79775.9, 0.00969446/step Wall: 79775.9, 0.00969446/step, 8.28742 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46922500 1843.1168 10459.7423 6880.6275 88.1620 -81600.8704 768.5802 0.0000 0.0000 24346.5999 -37214.0418 309.3998 -61560.6417 -37036.1045 310.2160 373.6372 405.3731 349684.2664 13.5836 14.0263 LDB: ============= START OF LOAD BALANCING ============== 79778.1 LDB: ============== END OF LOAD BALANCING =============== 79778.1 LDB: =============== DONE WITH MIGRATION ================ 79778.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79778.5 LDB: Largest compute 2522 load 0.043261 is 13.1% of average load 0.330266 LDB: Average compute 0.012505 is 3.8% of average load 0.330266 LDB: TIME 79778.5 LOAD: AVG 0.330266 MAX 0.362856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79778.5 LOAD: AVG 0.330266 MAX 0.362856 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79778.5 LOAD: AVG 0.330266 MAX 0.34979 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79778.5 LDB: =============== DONE WITH MIGRATION ================ 79778.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46923000 56.1137 -68.1919 -136.122 -68.1919 82.1553 -116.826 -136.122 -116.826 -414.364 GPRESSURE: 46923000 124.934 -100.223 -173.151 -128.972 56.7468 -48.162 -156.955 -22.5235 -450.093 PRESSAVG: 46923000 -23.2258 17.4092 -4.21023 17.4092 65.6102 25.7764 -4.21023 25.7764 -29.462 GPRESSAVG: 46923000 -21.9349 18.6201 -4.65163 17.0035 66.3478 25.5854 -4.16844 26.7085 -28.3743 TIMING: 46923000 CPU: 79780.7, 0.0097345/step Wall: 79780.7, 0.0097345/step, 8.32029 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46923000 1887.9090 10450.2567 6889.0381 95.2071 -81364.0544 633.5356 0.0000 0.0000 24363.1750 -37044.9329 309.6104 -61408.1079 -36870.1432 309.4295 -92.0317 -89.4710 351023.7434 4.3075 5.3462 PRESSURE: 46923500 -1.42832 362.983 147.344 362.983 -242.891 723.794 147.344 723.794 347.617 GPRESSURE: 46923500 43.9627 315.595 180.932 166.853 -139.918 643.08 86.6219 558.713 352.32 PRESSAVG: 46923500 -26.628 17.473 43.7931 17.473 51.2694 4.65328 43.7931 4.65328 -8.53642 GPRESSAVG: 46923500 -25.8057 15.0352 45.132 19.5715 51.5351 4.99917 43.169 5.30022 -8.87838 TIMING: 46923500 CPU: 79785.6, 0.00960914/step Wall: 79785.6, 0.00960914/step, 8.21181 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46923500 1897.8206 10342.1873 6883.7181 89.0383 -81405.2941 663.7990 0.0000 0.0000 24324.6778 -37204.0531 309.1212 -61528.7308 -37026.8635 310.5967 34.4324 85.4549 351366.1787 5.3683 5.6170 PRESSURE: 46924000 -350.097 -15.9414 146.965 -15.9414 180.557 186.222 146.965 186.222 185.168 GPRESSURE: 46924000 -298.373 47.6218 111.983 -89.422 165.917 212.083 216.829 26.8853 223.729 PRESSAVG: 46924000 -79.3047 2.64769 4.84378 2.64769 -8.9129 68.1587 4.84378 68.1587 -33.1092 GPRESSAVG: 46924000 -79.6993 5.11437 4.51921 1.61503 -7.95722 68.9726 5.7178 68.051 -34.0749 TIMING: 46924000 CPU: 79790.4, 0.00962779/step Wall: 79790.4, 0.00962779/step, 8.22641 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46924000 1909.3638 10431.8142 6879.7357 95.5354 -81232.3521 619.3431 0.0000 0.0000 24366.8894 -36929.6704 309.6576 -61296.5598 -36760.3688 310.0502 5.2095 30.4245 351082.2541 -40.4422 -40.5771 LDB: ============= START OF LOAD BALANCING ============== 79793.5 LDB: ============== END OF LOAD BALANCING =============== 79793.5 LDB: =============== DONE WITH MIGRATION ================ 79793.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79793.9 LDB: Largest compute 91 load 0.043768 is 13.3% of average load 0.329099 LDB: Average compute 0.012454 is 3.8% of average load 0.329099 LDB: TIME 79793.9 LOAD: AVG 0.329099 MAX 0.355687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79793.9 LOAD: AVG 0.329099 MAX 0.355687 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79793.9 LOAD: AVG 0.329099 MAX 0.34844 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79793.9 LDB: =============== DONE WITH MIGRATION ================ 79793.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46924500 -38.628 -225.708 -18.9557 -225.708 -57.7683 107.944 -18.9557 107.944 -162.874 GPRESSURE: 46924500 153.11 -93.2586 268.869 -107.436 -108.307 162.449 106.125 147.931 -197.329 PRESSAVG: 46924500 19.9198 5.25063 25.1564 5.25063 -47.3812 -34.1899 25.1564 -34.1899 -8.01433 GPRESSAVG: 46924500 19.8469 4.69371 27.5246 6.38158 -47.6921 -33.1603 25.4926 -33.6241 -8.25856 TIMING: 46924500 CPU: 79795.2, 0.00969732/step Wall: 79795.2, 0.00969732/step, 8.28448 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46924500 1912.9962 10471.5744 6868.8528 91.6518 -81415.9087 532.2494 0.0000 0.0000 24477.8009 -37060.7833 311.0671 -61538.5842 -36885.2471 311.0039 -86.4234 -50.8420 350271.4573 -11.8252 -12.0346 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 136.626 321.875 -149.741 321.875 -12.6966 -283.225 -149.741 -283.225 117.015 GPRESSURE: 46925000 151.117 304.563 -133.535 330.004 29.7354 -328.7 -31.1901 -90.3251 128.517 PRESSAVG: 46925000 -18.9005 -11.5077 -18.5597 -11.5077 21.4792 -20.6413 -18.5597 -20.6413 17.1911 GPRESSAVG: 46925000 -19.6705 -13.169 -17.7546 -12.305 21.0258 -19.4458 -19.447 -20.6239 16.0433 TIMING: 46925000 CPU: 79800.1, 0.0097541/step Wall: 79800.1, 0.0097541/step, 8.33162 hours remaining, 3951.871094 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: 46925000 1944.5669 10426.8212 6942.0598 85.4549 -81506.9595 584.4444 0.0000 0.0000 24444.7912 -37078.8211 310.6476 -61523.6123 -36897.7128 310.3746 80.3149 103.1231 348519.0526 6.5900 5.7995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46925000 PRESSURE: 46925500 -473.374 37.6931 -605.94 37.6931 30.4575 -173.624 -605.94 -173.624 -253.7 GPRESSURE: 46925500 -568.766 14.1386 -552.236 90.6319 114.538 -226.657 -442.387 -201.616 -158.981 PRESSAVG: 46925500 -67.302 -14.3885 1.6157 -14.3885 58.5095 -1.62575 1.6157 -1.62575 -20.8539 GPRESSAVG: 46925500 -66.7896 -13.8639 0.460807 -13.8525 60.108 -0.00453342 4.02623 -3.42595 -21.3295 TIMING: 46925500 CPU: 79805, 0.00976685/step Wall: 79805, 0.00976685/step, 8.34116 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46925500 1888.6658 10473.2084 6924.1649 97.6785 -81283.5065 482.2353 0.0000 0.0000 24419.1728 -36998.3809 310.3220 -61417.5536 -36825.5443 311.9676 -232.2056 -204.4032 349538.8257 -9.8821 -9.3370 LDB: ============= START OF LOAD BALANCING ============== 79809.1 LDB: ============== END OF LOAD BALANCING =============== 79809.1 LDB: =============== DONE WITH MIGRATION ================ 79809.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79809.5 LDB: Largest compute 2522 load 0.045329 is 13.7% of average load 0.330923 LDB: Average compute 0.012501 is 3.8% of average load 0.330923 LDB: TIME 79809.5 LOAD: AVG 0.330923 MAX 0.355884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79809.5 LOAD: AVG 0.330923 MAX 0.355884 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79809.5 LOAD: AVG 0.330923 MAX 0.348773 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79809.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79809.5 PRESSURE: 46926000 106.898 -116.646 -362.298 -116.646 543.676 -302.031 -362.298 -302.031 418.335 GPRESSURE: 46926000 172.268 -120.055 -481.103 -91.7258 530.466 -375.461 -414.972 -221.413 412.375 PRESSAVG: 46926000 -66.8823 -97.8822 -48.4094 -97.8822 27.607 21.3609 -48.4094 21.3609 19.6497 GPRESSAVG: 46926000 -66.8279 -98.0004 -48.1692 -97.954 27.4601 19.5953 -48.7791 20.8341 18.8043 TIMING: 46926000 CPU: 79809.9, 0.0097922/step Wall: 79809.9, 0.0097922/step, 8.36145 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46926000 1873.6789 10435.2068 6917.3136 94.4879 -81652.5795 696.4980 0.0000 0.0000 24487.8543 -37147.5401 311.1948 -61635.3944 -36968.7640 310.2417 356.3032 371.7028 349474.3690 -6.5419 -6.8545 PRESSURE: 46926500 49.0691 6.50665 190.947 6.50665 74.1357 -66.3564 190.947 -66.3564 116.127 GPRESSURE: 46926500 95.4744 7.30935 59.6474 -7.27119 224.956 4.45208 32.8472 -202.084 -11.2582 PRESSAVG: 46926500 -82.6364 31.3067 -33.4767 31.3067 32.3731 37.5164 -33.4767 37.5164 -22.7828 GPRESSAVG: 46926500 -83.8972 33.3236 -33.2123 30.3569 31.4253 36.2785 -34.849 38.5647 -21.333 TIMING: 46926500 CPU: 79814.7, 0.00968468/step Wall: 79814.7, 0.00968468/step, 8.26829 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46926500 1824.2865 10420.4654 6924.0507 74.9422 -81327.3200 514.0356 0.0000 0.0000 24296.4967 -37273.0429 308.7630 -61569.5395 -37094.4436 309.2683 79.7772 103.0573 350066.8200 -24.3487 -24.6017 PRESSURE: 46927000 -226.02 -430.82 -82.1021 -430.82 -60.5045 -339.543 -82.1021 -339.543 129.603 GPRESSURE: 46927000 -229.982 -379.68 -94.615 -264.85 55.5549 -349.524 -281.49 -411.471 41.8279 PRESSAVG: 46927000 -56.4394 -46.586 -60.9597 -46.586 21.4512 -40.5418 -60.9597 -40.5418 -40.7011 GPRESSAVG: 46927000 -56.472 -46.1946 -63.6747 -45.4506 22.0369 -42.2061 -59.3702 -40.1853 -41.2412 TIMING: 46927000 CPU: 79819.6, 0.00979594/step Wall: 79819.6, 0.00979594/step, 8.36192 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46927000 1894.8378 10495.5284 6954.6744 100.0355 -81372.0582 620.3841 0.0000 0.0000 24408.5459 -36898.0520 310.1870 -61306.5980 -36713.3172 310.4088 -52.3070 -44.1999 349817.1031 -25.2298 -25.2255 LDB: ============= START OF LOAD BALANCING ============== 79824.7 LDB: ============== END OF LOAD BALANCING =============== 79824.7 LDB: =============== DONE WITH MIGRATION ================ 79824.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79825.1 LDB: Largest compute 2612 load 0.044675 is 13.6% of average load 0.328309 LDB: Average compute 0.012430 is 3.8% of average load 0.328309 LDB: TIME 79825.1 LOAD: AVG 0.328309 MAX 0.367979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79825.1 LOAD: AVG 0.328309 MAX 0.367979 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79825.1 LOAD: AVG 0.328309 MAX 0.347383 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79825.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79825.1 PRESSURE: 46927500 -301.999 155.074 -84.6542 155.074 46.6111 56.5943 -84.6542 56.5943 -255.759 GPRESSURE: 46927500 -466.332 148.671 15.7879 21.2446 92.5774 77.3238 31.7234 93.6824 -117.038 PRESSAVG: 46927500 15.4386 -26.2011 -65.828 -26.2011 -25.8957 1.5309 -65.828 1.5309 12.0793 GPRESSAVG: 46927500 17.8035 -29.2877 -64.8254 -26.9076 -26.7421 2.02159 -65.2427 2.02284 11.4397 TIMING: 46927500 CPU: 79824.5, 0.00980109/step Wall: 79824.5, 0.00980109/step, 8.36496 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46927500 1928.8644 10344.4283 6987.6289 74.7537 -81409.1067 553.1975 0.0000 0.0000 24504.8883 -37015.3454 311.4113 -61520.2337 -36829.9145 310.7099 -170.3823 -163.5972 351038.2028 0.5407 0.8337 PRESSURE: 46928000 377.414 -126.13 -206.691 -126.13 -376.213 -202.671 -206.691 -202.671 -267.176 GPRESSURE: 46928000 372.482 -16.9196 -75.557 -3.51239 -258.363 -94.8157 -142.336 -298.249 -327.656 PRESSAVG: 46928000 -59.892 -29.6571 -80.6072 -29.6571 19.9579 17.7365 -80.6072 17.7365 -3.07582 GPRESSAVG: 46928000 -57.7635 -31.3186 -79.8048 -30.3704 17.1652 17.3242 -80.7793 20.0867 -4.25292 TIMING: 46928000 CPU: 79829.4, 0.00971157/step Wall: 79829.4, 0.00971157/step, 8.28721 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46928000 1918.3889 10421.3448 6926.3317 105.9356 -81544.4926 588.3729 0.0000 0.0000 24659.5752 -36924.5435 313.3771 -61584.1188 -36750.7751 310.8342 -88.6584 -71.1790 349767.0573 -14.3367 -14.9504 PRESSURE: 46928500 -138.604 31.9548 90.5418 31.9548 53.9377 305.408 90.5418 305.408 -665.697 GPRESSURE: 46928500 -181.043 -64.6283 31.7578 37.6869 98.9274 280.566 23.6493 348.139 -556.412 PRESSAVG: 46928500 10.4559 -9.19169 -22.4254 -9.19169 18.3161 -13.2347 -22.4254 -13.2347 -38.7593 GPRESSAVG: 46928500 9.14323 -10.9593 -24.3864 -9.09951 16.4134 -14.0442 -20.8114 -14.0267 -36.3427 TIMING: 46928500 CPU: 79834.2, 0.00972925/step Wall: 79834.2, 0.00972925/step, 8.30094 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46928500 1891.8197 10471.3513 6942.2389 92.7716 -81405.1214 456.4876 0.0000 0.0000 24695.4556 -36854.9967 313.8331 -61550.4523 -36660.2687 311.6148 -250.1213 -212.8427 348745.2981 -3.3291 -3.5954 LDB: ============= START OF LOAD BALANCING ============== 79840.3 LDB: ============== END OF LOAD BALANCING =============== 79840.3 LDB: =============== DONE WITH MIGRATION ================ 79840.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79840.7 LDB: Largest compute 132 load 0.042788 is 13.0% of average load 0.328881 LDB: Average compute 0.012497 is 3.8% of average load 0.328881 LDB: TIME 79840.7 LOAD: AVG 0.328881 MAX 0.355363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79840.7 LOAD: AVG 0.328881 MAX 0.355363 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79840.7 LOAD: AVG 0.328881 MAX 0.347655 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79840.7 LDB: =============== DONE WITH MIGRATION ================ 79840.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46929000 227.696 -272.839 40.8309 -272.839 199.804 -44.9616 40.8309 -44.9616 526.456 GPRESSURE: 46929000 206.091 -127.9 -70.247 -229.61 285.133 92.9468 3.49091 -45.6107 555.221 PRESSAVG: 46929000 45.6644 -6.56174 -32.196 -6.56174 3.94035 45.6433 -32.196 45.6433 0.71157 GPRESSAVG: 46929000 45.085 -5.88731 -31.0558 -6.23177 4.3581 45.1823 -35.2414 48.1313 -1.05727 TIMING: 46929000 CPU: 79839.1, 0.00975402/step Wall: 79839.1, 0.00975402/step, 8.32072 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46929000 1936.8542 10404.8821 6868.3522 92.4435 -81702.3722 720.3692 0.0000 0.0000 24537.4911 -37141.9799 311.8256 -61679.4710 -36969.3757 311.1011 317.9851 348.8148 348936.4368 16.7721 16.1286 PRESSURE: 46929500 -448.98 -46.9926 78.3766 -46.9926 -301.943 104.426 78.3766 104.426 -302.74 GPRESSURE: 46929500 -382.574 -84.7227 20.7335 -227.968 -339.335 -54.187 106.956 101.478 -259.499 PRESSAVG: 46929500 0.68662 8.55078 -69.9094 8.55078 3.82904 -15.0362 -69.9094 -15.0362 51.1081 GPRESSAVG: 46929500 0.543147 8.89097 -70.5449 7.44071 3.18902 -16.5667 -70.2245 -16.6678 50.8239 TIMING: 46929500 CPU: 79843.9, 0.00963496/step Wall: 79843.9, 0.00963496/step, 8.21782 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46929500 1949.6777 10410.7272 6955.4052 89.3388 -81163.0189 370.3625 0.0000 0.0000 24293.8674 -37093.6401 308.7296 -61387.5075 -36925.0283 310.5771 -351.2209 -327.1360 351564.9096 18.5413 18.1853 WRITING COORDINATES TO DCD FILE AT STEP 46930000 WRITING COORDINATES TO RESTART FILE AT STEP 46930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46930000 243.993 427.342 291.004 427.342 7.27878 -402.738 291.004 -402.738 -139.06 GPRESSURE: 46930000 225.911 470.648 218.698 457.15 -22.7271 -223.077 156.098 -405.247 -52.163 PRESSAVG: 46930000 -0.798433 31.2288 -80.7433 31.2288 27.4003 -24.4928 -80.7433 -24.4928 0.167866 GPRESSAVG: 46930000 -0.282518 31.0521 -81.488 30.967 28.0639 -25.0698 -79.4535 -22.6743 -0.495793 TIMING: 46930000 CPU: 79848.8, 0.00970147/step Wall: 79848.8, 0.00970147/step, 8.2732 hours remaining, 3951.871094 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: 46930000 1855.7545 10410.1375 6917.9624 87.5071 -81435.0262 666.6977 0.0000 0.0000 24449.1196 -37047.8474 310.7026 -61496.9670 -36871.2012 309.9153 37.4038 50.3403 350151.7922 8.9232 9.0952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46930000 PRESSURE: 46930500 -354.508 -196.627 -126.021 -196.627 373.063 -109.959 -126.021 -109.959 106.09 GPRESSURE: 46930500 -230.17 24.9437 -177.338 -147.394 265.868 -226.836 -58.1646 19.0472 131.692 PRESSAVG: 46930500 -14.113 55.2716 7.84744 55.2716 -2.25831 45.1781 7.84744 45.1781 12.9215 GPRESSAVG: 46930500 -12.541 56.6557 8.68704 56.5217 -2.98113 45.9237 6.56795 44.855 13.3156 TIMING: 46930500 CPU: 79853.6, 0.00965375/step Wall: 79853.6, 0.00965375/step, 8.23116 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46930500 1868.0211 10428.4296 6903.1292 87.6818 -81469.2635 566.6996 0.0000 0.0000 24622.2166 -36993.0856 312.9023 -61615.3022 -36803.5906 309.4562 41.5485 55.7967 349216.2187 -1.1499 -0.7355 LDB: ============= START OF LOAD BALANCING ============== 79855.8 LDB: ============== END OF LOAD BALANCING =============== 79855.8 LDB: =============== DONE WITH MIGRATION ================ 79855.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79856.2 LDB: Largest compute 98 load 0.046474 is 14.1% of average load 0.329977 LDB: Average compute 0.012481 is 3.8% of average load 0.329977 LDB: TIME 79856.2 LOAD: AVG 0.329977 MAX 0.354783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79856.2 LOAD: AVG 0.329977 MAX 0.354783 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79856.2 LOAD: AVG 0.329977 MAX 0.349521 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79856.2 LDB: =============== DONE WITH MIGRATION ================ 79856.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46931000 -344.79 116.131 135.86 116.131 -219.033 232.84 135.86 232.84 -269.117 GPRESSURE: 46931000 -297.461 202.054 -47.1153 -90.098 -215.231 292.441 406.673 298.657 -190.559 PRESSAVG: 46931000 4.20467 46.6285 -11.4652 46.6285 13.6199 -43.5265 -11.4652 -43.5265 -7.54223 GPRESSAVG: 46931000 3.79091 45.9434 -11.5008 47.3238 13.8772 -41.9286 -11.3061 -40.9904 -7.11163 TIMING: 46931000 CPU: 79858.5, 0.00971465/step Wall: 79858.5, 0.00971465/step, 8.28174 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46931000 1907.4084 10541.5450 7033.5702 78.8714 -81497.4362 622.3746 0.0000 0.0000 24430.5666 -36883.1001 310.4668 -61313.6667 -36713.0728 311.2301 -277.6469 -234.4168 351169.6612 3.4274 3.5188 PRESSURE: 46931500 -61.5077 -190.292 24.0964 -190.292 303.976 55.2582 24.0964 55.2582 14.8326 GPRESSURE: 46931500 -14.7113 -353.612 231.868 -316.23 245.547 -218.373 -46.9589 221.142 153.612 PRESSAVG: 46931500 -8.08852 -19.0381 -16.6631 -19.0381 -15.8213 -31.0972 -16.6631 -31.0972 -22.6619 GPRESSAVG: 46931500 -8.36509 -18.3206 -16.4499 -20.3664 -16.3193 -33.4277 -17.7456 -31.052 -23.2152 TIMING: 46931500 CPU: 79863.3, 0.00963479/step Wall: 79863.3, 0.00963479/step, 8.21232 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46931500 1921.4077 10473.0236 6964.6657 92.1357 -81567.6763 751.4673 0.0000 0.0000 24481.4065 -36883.5699 311.1129 -61364.9764 -36701.5534 311.0199 85.7669 128.1493 349750.3234 -15.5239 -15.9665 PRESSURE: 46932000 417.838 -50.6663 -21.8596 -50.6663 409.931 -181.563 -21.8596 -181.563 686.635 GPRESSURE: 46932000 382.691 -120.465 -71.9252 -105.522 370.946 -245.456 72.0456 -23.8539 870.143 PRESSAVG: 46932000 -30.6467 -10.0269 -6.82194 -10.0269 -0.44311 -27.5011 -6.82194 -27.5011 33.2546 GPRESSAVG: 46932000 -31.982 -8.79477 -8.16292 -10.1483 -0.684655 -26.3813 -7.68597 -29.1458 33.582 TIMING: 46932000 CPU: 79868.1, 0.0096203/step Wall: 79868.1, 0.0096203/step, 8.19863 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46932000 1853.3952 10319.7382 6971.2946 101.6078 -81420.7528 636.6280 0.0000 0.0000 24324.3904 -37213.6986 309.1175 -61538.0890 -37032.8797 309.9863 504.8013 541.2601 350709.4042 0.7216 0.3051 LDB: ============= START OF LOAD BALANCING ============== 79871.3 LDB: ============== END OF LOAD BALANCING =============== 79871.3 LDB: =============== DONE WITH MIGRATION ================ 79871.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79871.6 LDB: Largest compute 2523 load 0.045460 is 13.8% of average load 0.329143 LDB: Average compute 0.012439 is 3.8% of average load 0.329143 LDB: TIME 79871.6 LOAD: AVG 0.329143 MAX 0.354611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79871.7 LOAD: AVG 0.329143 MAX 0.354611 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79871.7 LOAD: AVG 0.329143 MAX 0.34851 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79871.7 LDB: =============== DONE WITH MIGRATION ================ 79871.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46932500 -9.52285 -430.865 -92.67 -430.865 78.4796 18.6785 -92.67 18.6785 133.554 GPRESSURE: 46932500 30.4399 -301.842 -92.0427 -406.247 239.338 54.2595 -5.5264 -246.162 26.1174 PRESSAVG: 46932500 60.4889 27.9699 2.67302 27.9699 -95.3358 -29.0401 2.67302 -29.0401 26.373 GPRESSAVG: 46932500 62.1742 29.8402 5.2385 29.0609 -94.4119 -28.7729 3.128 -28.7427 23.381 TIMING: 46932500 CPU: 79873, 0.00977944/step Wall: 79873, 0.00977944/step, 8.3329 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46932500 1927.2938 10366.6355 6963.7936 92.1059 -81407.6129 687.5729 0.0000 0.0000 24425.9669 -36944.2444 310.4084 -61370.2113 -36770.4909 309.8152 67.5035 98.6318 350137.5049 -2.8246 -2.9522 PRESSURE: 46933000 -760.996 94.6211 -54.6698 94.6211 -312.432 51.9812 -54.6698 51.9812 -531.707 GPRESSURE: 46933000 -754.515 122.754 -138.598 233.919 -137.407 72.1496 -16.1671 30.7419 -596.673 PRESSAVG: 46933000 -28.7737 -7.77421 -11.9126 -7.77421 -8.39306 -39.5646 -11.9126 -39.5646 3.65405 GPRESSAVG: 46933000 -28.868 -10.5277 -12.4383 -5.34118 -9.37326 -39.3549 -13.5186 -38.0184 3.88746 TIMING: 46933000 CPU: 79877.8, 0.00972554/step Wall: 79877.8, 0.00972554/step, 8.28562 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46933000 1827.1415 10262.7910 6943.5970 101.3824 -81355.9756 482.9787 0.0000 0.0000 24446.8821 -37291.2029 310.6742 -61738.0850 -37107.8952 309.6972 -535.0448 -496.1984 350733.9158 -11.1709 -11.4513 PRESSURE: 46933500 176.964 -179.477 121.948 -179.477 2.04921 205.149 121.948 205.149 -337.575 GPRESSURE: 46933500 200.37 10.4034 69.1492 -69.8236 -37.2371 125.562 -2.46788 33.7997 -243.483 PRESSAVG: 46933500 26.041 13.4322 -4.38228 13.4322 -19.6483 -7.83775 -4.38228 -7.83775 -20.3181 GPRESSAVG: 46933500 26.0962 14.5001 -4.57468 11.1096 -20.2119 -5.61486 -2.83289 -9.58966 -20.7456 TIMING: 46933500 CPU: 79882.7, 0.00968093/step Wall: 79882.7, 0.00968093/step, 8.24627 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46933500 1898.4873 10487.3130 6946.7671 91.4477 -81465.0335 592.9808 0.0000 0.0000 24473.5896 -36974.4479 311.0136 -61448.0376 -36790.2776 310.5993 -52.8539 -26.7834 350693.1786 -4.6418 -4.9538 LDB: ============= START OF LOAD BALANCING ============== 79886.8 LDB: ============== END OF LOAD BALANCING =============== 79886.8 LDB: =============== DONE WITH MIGRATION ================ 79886.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79887.2 LDB: Largest compute 2547 load 0.042598 is 12.9% of average load 0.329431 LDB: Average compute 0.012497 is 3.8% of average load 0.329431 LDB: TIME 79887.2 LOAD: AVG 0.329431 MAX 0.355967 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79887.2 LOAD: AVG 0.329431 MAX 0.355967 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79887.2 LOAD: AVG 0.329431 MAX 0.348699 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79887.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79887.2 PRESSURE: 46934000 -316.063 -44.2139 -230.503 -44.2139 119.013 325.334 -230.503 325.334 -22.949 GPRESSURE: 46934000 -339.041 14.0543 -105.625 -20.3917 246.173 115.965 -187.233 242.953 -49.6126 PRESSAVG: 46934000 61.8441 -23.4479 2.30366 -23.4479 -17.3442 7.94501 2.30366 7.94501 20.6056 GPRESSAVG: 46934000 63.2358 -25.1876 4.09486 -24.8271 -17.2872 7.36241 1.61279 8.49671 20.3389 TIMING: 46934000 CPU: 79887.5, 0.00969505/step Wall: 79887.5, 0.00969505/step, 8.25695 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46934000 1888.9474 10415.8811 6962.1546 84.2302 -81243.9152 592.1311 0.0000 0.0000 24298.8989 -37001.6719 308.7936 -61300.5707 -36823.0332 311.1970 -73.3328 -47.4938 349911.4404 21.7019 22.0958 PRESSURE: 46934500 368.404 -18.9573 445.884 -18.9573 -125.154 -440.423 445.884 -440.423 213.052 GPRESSURE: 46934500 282.912 2.91415 425.497 12.4296 3.07357 -378.489 501.839 -274.787 194.507 PRESSAVG: 46934500 -27.4115 12.5381 47.9863 12.5381 26.5906 -9.84441 47.9863 -9.84441 27.3621 GPRESSAVG: 46934500 -29.4549 14.041 46.559 10.7194 26.4362 -10.6134 45.5684 -8.66657 29.8846 TIMING: 46934500 CPU: 79892.4, 0.00975531/step Wall: 79892.4, 0.00975531/step, 8.30692 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46934500 1960.4785 10477.1128 6914.4816 94.0988 -81331.8892 537.0353 0.0000 0.0000 24459.1583 -36889.5237 310.8302 -61348.6820 -36718.0566 310.8669 152.1006 160.1641 349884.6356 8.8471 8.9553 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 -722.824 -163.013 -126.01 -163.013 -188.605 346.614 -126.01 346.614 80.9769 GPRESSURE: 46935000 -726.478 -189.985 -135.244 -191.249 -146.505 179.966 -207.368 496.442 99.8368 PRESSAVG: 46935000 -56.661 0.844415 14.9889 0.844415 14.9275 14.8136 14.9889 14.8136 -11.3222 GPRESSAVG: 46935000 -55.9726 0.71415 14.6858 1.44535 13.8877 14.346 16.4528 14.5693 -12.5348 TIMING: 46935000 CPU: 79897.3, 0.00974481/step Wall: 79897.3, 0.00974481/step, 8.29662 hours remaining, 3951.871094 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: 46935000 1864.1819 10395.9666 6887.2592 100.1859 -81368.0397 518.7958 0.0000 0.0000 24374.4648 -37227.1854 309.7539 -61601.6503 -37050.9533 309.7334 -276.8172 -257.7151 350374.4741 -17.6852 -18.2065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46935000 LDB: ============= START OF LOAD BALANCING ============== 79902.4 LDB: ============== END OF LOAD BALANCING =============== 79902.4 LDB: =============== DONE WITH MIGRATION ================ 79902.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79902.7 LDB: Largest compute 2522 load 0.044610 is 13.5% of average load 0.330349 LDB: Average compute 0.012488 is 3.8% of average load 0.330349 LDB: TIME 79902.7 LOAD: AVG 0.330349 MAX 0.354844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79902.7 LOAD: AVG 0.330349 MAX 0.354844 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79902.7 LOAD: AVG 0.330349 MAX 0.348733 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79902.8 LDB: =============== DONE WITH MIGRATION ================ 79902.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46935500 198.227 319.779 -304.043 319.779 493.213 -189.095 -304.043 -189.095 -97.6549 GPRESSURE: 46935500 104.892 301.048 -387.725 302.552 479.615 -99.5899 -294.057 -322.753 105.363 PRESSAVG: 46935500 12.8254 36.1118 -24.9313 36.1118 -4.4569 -5.17831 -24.9313 -5.17831 7.73939 GPRESSAVG: 46935500 13.4048 36.004 -26.034 35.563 -2.54788 -5.38251 -26.2633 -4.73626 8.41944 TIMING: 46935500 CPU: 79902.1, 0.00965938/step Wall: 79902.1, 0.00965938/step, 8.22254 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46935500 1921.2856 10406.6468 6909.9003 89.4674 -81980.5874 896.5712 0.0000 0.0000 24343.7131 -37413.0030 309.3631 -61756.7161 -37238.1489 309.3957 197.9282 229.9563 350532.8302 5.3693 6.4255 PRESSURE: 46936000 -260.058 80.5106 317.933 80.5106 412.102 -275.738 317.933 -275.738 -3.01679 GPRESSURE: 46936000 -157.448 -26.3847 226.056 -41.143 235.042 -289.817 223.006 -266.492 27.5807 PRESSAVG: 46936000 -59.7913 -3.6164 -14.2052 -3.6164 56.6023 -15.8442 -14.2052 -15.8442 -0.499321 GPRESSAVG: 46936000 -59.5198 -2.39396 -13.9825 -4.24437 55.0817 -16.5878 -15.5461 -18.2237 0.30503 TIMING: 46936000 CPU: 79907, 0.00968895/step Wall: 79907, 0.00968896/step, 8.24638 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46936000 1884.1997 10374.3321 6883.5550 86.2451 -81351.9253 494.5688 0.0000 0.0000 24347.1834 -37281.8413 309.4072 -61629.0247 -37092.8861 309.5511 49.6758 35.0582 351110.1038 -1.2294 -1.3777 PRESSURE: 46936500 -494.458 -4.20758 122.463 -4.20758 115.909 -130.834 122.463 -130.834 178.128 GPRESSURE: 46936500 -410.42 79.6264 150.591 33.7484 124.26 -162.81 -184.659 -95.8052 169.77 PRESSAVG: 46936500 -21.2849 11.3234 -24.869 11.3234 76.2263 -26.7724 -24.869 -26.7724 9.66797 GPRESSAVG: 46936500 -21.9799 12.7039 -25.5703 12.1387 76.2684 -25.3649 -25.9445 -24.5527 8.43017 TIMING: 46936500 CPU: 79911.8, 0.00971458/step Wall: 79911.8, 0.00971458/step, 8.26684 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46936500 1890.7974 10540.9745 6966.4533 107.8421 -81476.5700 601.9973 0.0000 0.0000 24337.4566 -37031.0488 309.2836 -61368.5054 -36850.3498 310.8020 -66.8068 -38.7967 351519.0583 21.5365 20.9063 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 ============== 79918.3 LDB: Largest compute 2607 load 0.042301 is 12.8% of average load 0.330460 LDB: Average compute 0.012473 is 3.8% of average load 0.330460 LDB: TIME 79918.3 LOAD: AVG 0.33046 MAX 0.367996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79918.3 LOAD: AVG 0.33046 MAX 0.367996 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79918.3 LOAD: AVG 0.33046 MAX 0.349647 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79918.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79918.3 PRESSURE: 46937000 362.304 0.897611 158.716 0.897611 124.284 33.4493 158.716 33.4493 227.344 GPRESSURE: 46937000 337.592 77.5823 179.263 51.4019 202.12 -13.4846 64.1984 -27.473 243.174 PRESSAVG: 46937000 -38.0228 10.233 -22.3465 10.233 31.461 -7.98057 -22.3465 -7.98057 -5.10126 GPRESSAVG: 46937000 -38.0893 8.77594 -22.0209 14.2396 31.6694 -8.69894 -22.6437 -7.71401 -4.15271 TIMING: 46937000 CPU: 79916.7, 0.00973832/step Wall: 79916.7, 0.00973832/step, 8.28568 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46937000 1909.3377 10431.2509 6931.2671 69.4968 -81685.8000 741.0392 0.0000 0.0000 24586.3816 -37017.0267 312.4469 -61603.4083 -36830.9857 311.1413 237.9773 260.9619 350560.5088 -3.8877 -3.5242 PRESSURE: 46937500 -101.272 185.183 -201.369 185.183 400.661 -114.58 -201.369 -114.58 -88.9056 GPRESSURE: 46937500 15.2678 152.553 -166.423 263.29 316.54 -95.2533 -166.213 -105.898 -110.649 PRESSAVG: 46937500 32.4344 -58.2688 -10.8625 -58.2688 16.2305 -47.1755 -10.8625 -47.1755 13.1853 GPRESSAVG: 46937500 34.3987 -57.328 -8.86686 -57.9486 17.2481 -47.3802 -10.8075 -46.6197 11.9263 TIMING: 46937500 CPU: 79921.5, 0.00966905/step Wall: 79921.5, 0.00966905/step, 8.22541 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46937500 1923.3147 10519.0379 6938.2206 95.7828 -81391.3727 669.6308 0.0000 0.0000 24426.5104 -36818.8755 310.4153 -61245.3859 -36644.3521 311.5582 70.1611 73.7197 351248.4159 20.6168 21.1911 PRESSURE: 46938000 276.997 22.2703 -84.929 22.2703 -129.811 -214.794 -84.929 -214.794 -67.8777 GPRESSURE: 46938000 216.623 2.27137 -87.0793 229.648 -25.1035 -214.263 52.8554 14.0354 -52.5879 PRESSAVG: 46938000 9.65706 20.2533 57.4828 20.2533 15.1053 -1.01312 57.4828 -1.01312 0.310231 GPRESSAVG: 46938000 8.8248 20.4614 56.2272 20.0872 13.8741 0.97893 57.0228 0.210859 0.827168 TIMING: 46938000 CPU: 79926.4, 0.00966824/step Wall: 79926.4, 0.00966824/step, 8.22337 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46938000 1913.7705 10444.2770 6943.1422 88.7067 -81675.7997 782.7931 0.0000 0.0000 24598.3729 -36904.7373 312.5993 -61503.1102 -36722.6421 311.6191 26.4360 46.3104 349596.8706 8.3575 7.8420 PRESSURE: 46938500 -7.15116 -337.54 -205.808 -337.54 210.224 1.02621 -205.808 1.02621 -356.385 GPRESSURE: 46938500 33.5847 -265.039 -218.217 -233.605 274.51 -107.316 -219.936 251.792 -368.042 PRESSAVG: 46938500 -20.8926 -15.5111 -4.25861 -15.5111 -1.70258 -78.3209 -4.25861 -78.3209 15.0741 GPRESSAVG: 46938500 -20.8541 -15.7033 -2.71281 -17.5604 -1.87159 -78.8285 -4.46757 -78.3693 14.4757 TIMING: 46938500 CPU: 79931.2, 0.00964398/step Wall: 79931.2, 0.00964398/step, 8.2014 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46938500 1946.9512 10392.0279 6976.2528 88.3098 -81707.1941 824.9325 0.0000 0.0000 24312.5259 -37166.1941 308.9667 -61478.7199 -36981.2736 310.3952 -51.1042 -19.9825 349507.9518 -2.5070 -2.7500 LDB: ============= START OF LOAD BALANCING ============== 79933.4 LDB: ============== END OF LOAD BALANCING =============== 79933.4 LDB: =============== DONE WITH MIGRATION ================ 79933.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79933.7 LDB: Largest compute 2527 load 0.043546 is 13.2% of average load 0.330189 LDB: Average compute 0.012480 is 3.8% of average load 0.330189 LDB: TIME 79933.7 LOAD: AVG 0.330189 MAX 0.351485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79933.8 LOAD: AVG 0.330189 MAX 0.351485 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79933.8 LOAD: AVG 0.330189 MAX 0.349522 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79933.8 LDB: =============== DONE WITH MIGRATION ================ 79933.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46939000 -408.08 -87.2926 -346.139 -87.2926 -238.296 124.265 -346.139 124.265 -133.669 GPRESSURE: 46939000 -259.381 54.161 -362.156 -90.6625 -276.869 159.085 -336.569 315.231 -138.481 PRESSAVG: 46939000 -70.2844 5.03263 -49.8139 5.03263 28.5849 -21.4251 -49.8139 -21.4251 -1.24599 GPRESSAVG: 46939000 -69.3828 6.27243 -49.242 5.73087 28.0316 -24.0335 -49.0331 -21.3665 -0.572801 TIMING: 46939000 CPU: 79936, 0.00964648/step Wall: 79936, 0.00964648/step, 8.20219 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46939000 1890.7943 10347.7155 6880.3179 91.3925 -81179.7132 377.9260 0.0000 0.0000 24279.1975 -37312.3696 308.5432 -61591.5671 -37136.3997 310.0401 -260.0150 -224.9101 350830.4266 -14.3152 -13.9747 PRESSURE: 46939500 -720.278 -242.477 -23.6555 -242.477 -130.307 -180.299 -23.6555 -180.299 -811.983 GPRESSURE: 46939500 -763.094 -268.048 -29.7882 -132.167 -77.8528 -129.897 -41.8004 -131.052 -707.274 PRESSAVG: 46939500 -24.1321 -2.76222 -108.043 -2.76222 23.4155 10.6014 -108.043 10.6014 -7.46124 GPRESSAVG: 46939500 -23.0031 -4.15382 -108.091 -0.0426209 22.7388 11.1086 -107.769 12.2582 -5.52058 TIMING: 46939500 CPU: 79940.9, 0.00972387/step Wall: 79940.9, 0.00972387/step, 8.26664 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46939500 1913.7832 10401.3309 6962.7930 100.5309 -81173.7322 290.5809 0.0000 0.0000 24477.6209 -37027.0923 311.0648 -61504.7132 -36860.8788 310.4631 -554.1893 -516.0736 348999.0947 -2.7260 -1.9283 WRITING COORDINATES TO DCD FILE AT STEP 46940000 WRITING COORDINATES TO RESTART FILE AT STEP 46940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46940000 -150.635 175.237 -100.143 175.237 -210.431 -106.055 -100.143 -106.055 -559.418 GPRESSURE: 46940000 -82.1624 1.16137 103.892 191.8 -204.387 -75.3456 -40.7201 168.051 -582.656 PRESSAVG: 46940000 -26.1735 21.4325 -29.6721 21.4325 11.9256 10.7196 -29.6721 10.7196 24.3271 GPRESSAVG: 46940000 -26.5276 20.4837 -28.8394 20.0163 12.5003 10.2895 -29.2346 7.9305 24.135 TIMING: 46940000 CPU: 79945.8, 0.00978964/step Wall: 79945.8, 0.00978965/step, 8.3212 hours remaining, 3951.871094 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: 46940000 1908.4711 10400.2197 6921.8991 85.7129 -81228.1940 311.9368 0.0000 0.0000 24439.0430 -37160.9116 310.5745 -61599.9546 -36982.2094 310.8680 -306.8281 -289.7353 349289.3518 3.3597 3.3692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46940000 LDB: ============= START OF LOAD BALANCING ============== 79949 LDB: ============== END OF LOAD BALANCING =============== 79949 LDB: =============== DONE WITH MIGRATION ================ 79949 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79949.3 LDB: Largest compute 2827 load 0.047115 is 14.3% of average load 0.329667 LDB: Average compute 0.012505 is 3.8% of average load 0.329667 LDB: TIME 79949.3 LOAD: AVG 0.329667 MAX 0.358144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79949.3 LOAD: AVG 0.329667 MAX 0.358144 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79949.3 LOAD: AVG 0.329667 MAX 0.349287 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79949.4 LDB: =============== DONE WITH MIGRATION ================ 79949.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46940500 -127.566 33.362 -181.898 33.362 408.035 -112.984 -181.898 -112.984 514.678 GPRESSURE: 46940500 -93.8503 -0.431549 -208.085 -43.6684 378.773 -169.667 -108.83 -131.333 593.203 PRESSAVG: 46940500 -62.6002 -32.491 -23.0485 -32.491 97.8101 45.3348 -23.0485 45.3348 8.23993 GPRESSAVG: 46940500 -61.5335 -30.1954 -23.0443 -33.4283 94.2988 46.6478 -24.3085 45.5648 8.55833 TIMING: 46940500 CPU: 79950.7, 0.00981112/step Wall: 79950.7, 0.00981112/step, 8.33809 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46940500 1909.8393 10310.1025 6908.2234 98.2893 -81714.7140 748.3179 0.0000 0.0000 24289.2418 -37450.6997 308.6708 -61739.9415 -37274.5839 309.2501 265.0490 292.7087 349139.3562 14.4833 13.7745 PRESSURE: 46941000 169.694 163.807 345.942 163.807 871.27 -447.212 345.942 -447.212 -32.9316 GPRESSURE: 46941000 105.45 67.9608 297.366 75.4616 754.193 -393.503 321.947 -177.364 148.549 PRESSAVG: 46941000 7.44358 -44.4965 -24.6307 -44.4965 -36.5856 15.2091 -24.6307 15.2091 -15.389 GPRESSAVG: 46941000 7.81476 -44.6367 -23.5942 -42.4108 -36.7212 13.9553 -26.4277 15.1043 -16.6824 TIMING: 46941000 CPU: 79955.5, 0.00965564/step Wall: 79955.5, 0.00965564/step, 8.20462 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46941000 1930.5320 10470.1118 6922.5369 82.5393 -81419.6773 574.4328 0.0000 0.0000 24401.8470 -37037.6774 310.1018 -61439.5244 -36858.5203 310.6388 336.0107 336.0637 350412.9105 -14.8437 -15.1963 PRESSURE: 46941500 402.44 -3.23693 -190.246 -3.23693 -378.821 74.8362 -190.246 74.8362 35.8484 GPRESSURE: 46941500 404.346 -30.7964 -299.996 67.4383 -431.463 160.037 -98.1482 37.8578 128.932 PRESSAVG: 46941500 43.4996 -36.9962 -29.5457 -36.9962 15.1637 2.416 -29.5457 2.416 -6.74841 GPRESSAVG: 46941500 42.4133 -35.8347 -30.1647 -36.6663 15.759 3.0531 -30.639 3.89048 -9.03445 TIMING: 46941500 CPU: 79960.3, 0.00971285/step Wall: 79960.3, 0.00971285/step, 8.25187 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46941500 1963.4530 10364.2169 6950.1411 98.3221 -81352.9889 527.9102 0.0000 0.0000 24503.9397 -36945.0060 311.3993 -61448.9457 -36769.2252 311.3684 19.8226 33.9385 350394.4073 17.3050 16.3793 LDB: ============= START OF LOAD BALANCING ============== 79964.5 LDB: ============== END OF LOAD BALANCING =============== 79964.5 LDB: =============== DONE WITH MIGRATION ================ 79964.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79964.9 LDB: Largest compute 91 load 0.043164 is 13.1% of average load 0.328426 LDB: Average compute 0.012440 is 3.8% of average load 0.328426 LDB: TIME 79964.9 LOAD: AVG 0.328426 MAX 0.353916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79964.9 LOAD: AVG 0.328426 MAX 0.353916 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79964.9 LOAD: AVG 0.328426 MAX 0.347795 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79964.9 LDB: =============== DONE WITH MIGRATION ================ 79964.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46942000 -26.9328 98.103 56.3482 98.103 -541.071 320.753 56.3482 320.753 473.302 GPRESSURE: 46942000 -21.0919 108.193 -2.67002 237.858 -436.106 407.592 87.6884 376.076 401.141 PRESSAVG: 46942000 22.8059 -23.6304 -55.0231 -23.6304 22.1096 53.4973 -55.0231 53.4973 17.1171 GPRESSAVG: 46942000 23.3126 -25.4368 -56.8243 -25.6112 22.1025 54.4254 -53.6816 52.2764 17.5308 TIMING: 46942000 CPU: 79965.2, 0.00973817/step Wall: 79965.2, 0.00973817/step, 8.27204 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46942000 1875.3244 10368.6261 6907.3886 92.1435 -81517.0418 699.0956 0.0000 0.0000 24453.8957 -37120.5678 310.7633 -61574.4635 -36932.1106 311.1936 -31.5673 -18.6854 350302.2991 20.6775 20.9820 PRESSURE: 46942500 326.78 80.2602 -220.148 80.2602 -157.129 -266.783 -220.148 -266.783 225.049 GPRESSURE: 46942500 224.147 101.299 -264.998 92.2661 -31.2929 -118.914 -206.044 -129.712 189.85 PRESSAVG: 46942500 -50.8663 41.8361 -45.7358 41.8361 -6.79185 1.08203 -45.7358 1.08203 -7.52634 GPRESSAVG: 46942500 -50.9168 43.2853 -46.8084 41.5175 -6.35103 0.993804 -46.9341 2.41832 -8.05978 TIMING: 46942500 CPU: 79970, 0.00964091/step Wall: 79970, 0.00964091/step, 8.18808 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46942500 1946.4671 10474.8006 6950.2346 96.0079 -81618.7154 702.6654 0.0000 0.0000 24529.0879 -36919.4519 311.7188 -61448.5398 -36734.5259 310.5326 131.5667 127.5680 349865.7904 -21.7282 -21.7759 PRESSURE: 46943000 -156.501 238.478 -80.0508 238.478 -275.237 229.865 -80.0508 229.865 -1083.55 GPRESSURE: 46943000 -153.86 181.696 -35.1345 398.735 -298.29 248.181 -22.4589 283.425 -1015.85 PRESSAVG: 46943000 -21.822 -18.0672 -64.0058 -18.0672 37.1613 59.5202 -64.0058 59.5202 22.3418 GPRESSAVG: 46943000 -21.9256 -18.7229 -65.7042 -18.658 36.5227 58.2118 -63.6396 61.3487 21.64 TIMING: 46943000 CPU: 79974.9, 0.00967659/step Wall: 79974.9, 0.00967659/step, 8.21704 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46943000 1928.4333 10498.2554 6919.3851 83.6238 -81343.3733 451.3098 0.0000 0.0000 24501.0994 -36961.2664 311.3632 -61462.3658 -36781.8318 311.6075 -505.0971 -489.3315 350851.3424 12.5603 12.0791 LDB: ============= START OF LOAD BALANCING ============== 79980 LDB: ============== END OF LOAD BALANCING =============== 79980 LDB: =============== DONE WITH MIGRATION ================ 79980 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79980.4 LDB: Largest compute 91 load 0.044254 is 13.4% of average load 0.330308 LDB: Average compute 0.012489 is 3.8% of average load 0.330308 LDB: TIME 79980.4 LOAD: AVG 0.330308 MAX 0.355959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79980.4 LOAD: AVG 0.330308 MAX 0.355959 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79980.4 LOAD: AVG 0.330308 MAX 0.349362 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79980.4 LDB: =============== DONE WITH MIGRATION ================ 79980.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46943500 75.5277 -212.923 -445.954 -212.923 571.466 -139.946 -445.954 -139.946 182.431 GPRESSURE: 46943500 -12.4089 -130.6 -356.958 -190.785 532.273 -110.197 -428.794 53.471 356.795 PRESSAVG: 46943500 27.7422 -9.84232 -105.968 -9.84232 -17.2507 11.2117 -105.968 11.2117 14.495 GPRESSAVG: 46943500 30.9271 -9.01186 -103.18 -11.4638 -19.1726 13.8095 -107.338 11.0312 15.1539 TIMING: 46943500 CPU: 79979.7, 0.00971085/step Wall: 79979.7, 0.00971085/step, 8.24478 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46943500 1898.3894 10477.1950 6934.5548 86.2213 -81767.4197 720.8866 0.0000 0.0000 24483.0969 -37167.0756 311.1344 -61650.1725 -36988.6825 310.4821 276.4749 292.2197 349566.3958 8.3288 8.9695 PRESSURE: 46944000 -199.44 115.604 43.6831 115.604 -18.1012 -159.613 43.6831 -159.613 19.6824 GPRESSURE: 46944000 -70.4635 162.059 101.426 216.579 30.6227 -111.872 48.3831 -300.47 -66.5365 PRESSAVG: 46944000 -20.0422 -33.3702 -49.5891 -33.3702 6.258 20.3127 -49.5891 20.3127 -20.9089 GPRESSAVG: 46944000 -18.3268 -34.3606 -49.3373 -32.4109 6.1855 19.2069 -48.5872 18.113 -21.5922 TIMING: 46944000 CPU: 79984.6, 0.00966554/step Wall: 79984.6, 0.00966554/step, 8.20497 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46944000 1941.2499 10515.1333 6906.3951 96.0231 -81355.3803 512.3914 0.0000 0.0000 24373.9342 -37010.2533 309.7471 -61384.1875 -36849.1048 310.4412 -65.9530 -35.4591 350778.4488 -11.5644 -11.2445 PRESSURE: 46944500 -217.457 -157.486 -130.93 -157.486 -476.766 -59.4853 -130.93 -59.4853 -298.613 GPRESSURE: 46944500 -155.132 -123.668 -28.4835 -140.596 -419.616 -66.7301 -204.872 -156.433 -376.431 PRESSAVG: 46944500 -37.4579 3.85257 -7.74673 3.85257 33.454 18.4086 -7.74673 18.4086 -37.8967 GPRESSAVG: 46944500 -38.8289 3.91531 -9.03052 5.62336 34.0991 18.4291 -7.48388 19.677 -37.3836 TIMING: 46944500 CPU: 79989.4, 0.00971327/step Wall: 79989.4, 0.00971327/step, 8.24414 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46944500 1906.3634 10363.9355 6924.1195 81.4579 -81508.5536 508.2369 0.0000 0.0000 24428.6978 -37295.7425 310.4431 -61724.4404 -37118.0514 310.5157 -330.9454 -317.0595 350308.7942 -13.9669 -14.0378 LDB: ============= START OF LOAD BALANCING ============== 79995.5 LDB: ============== END OF LOAD BALANCING =============== 79995.5 LDB: =============== DONE WITH MIGRATION ================ 79995.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79995.9 LDB: Largest compute 91 load 0.043528 is 13.2% of average load 0.330256 LDB: Average compute 0.012517 is 3.8% of average load 0.330256 LDB: TIME 79995.9 LOAD: AVG 0.330256 MAX 0.354698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 79995.9 LOAD: AVG 0.330256 MAX 0.354698 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 79995.9 LOAD: AVG 0.330256 MAX 0.349066 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 79995.9 LDB: =============== DONE WITH MIGRATION ================ 79995.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46945000 WRITING COORDINATES TO RESTART FILE AT STEP 46945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46945000 341.991 124.433 -283.177 124.433 37.4679 56.904 -283.177 56.904 672.932 GPRESSURE: 46945000 254.053 62.3233 -265.545 128.053 119.564 205.556 -294.276 89.9646 740.716 PRESSAVG: 46945000 -72.7652 9.16602 -48.8407 9.16602 0.980352 -6.2822 -48.8407 -6.2822 30.0295 GPRESSAVG: 46945000 -72.5194 10.7524 -46.4802 9.50485 0.743998 -7.15483 -48.6929 -3.82492 28.3137 TIMING: 46945000 CPU: 79994.3, 0.00975802/step Wall: 79994.3, 0.00975802/step, 8.28076 hours remaining, 3951.871094 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: 46945000 1889.9300 10432.6047 6923.1229 95.8074 -81486.5238 470.3668 0.0000 0.0000 24319.3693 -37355.3228 309.0537 -61674.6921 -37192.3987 308.8787 350.7967 371.4442 349362.8375 -13.9185 -14.4872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46945000 PRESSURE: 46945500 353.506 -118.034 -257.108 -118.034 -525.146 -45.5031 -257.108 -45.5031 -167.974 GPRESSURE: 46945500 359.997 -143.504 -199.977 -146.724 -435.456 36.1187 -297.663 17.0424 -218.825 PRESSAVG: 46945500 -69.49 7.66328 -42.1446 7.66328 42.8386 -33.9559 -42.1446 -33.9559 1.66379 GPRESSAVG: 46945500 -70.7341 8.08579 -42.6885 5.30399 42.931 -35.217 -42.2728 -32.157 2.16418 TIMING: 46945500 CPU: 79999.2, 0.0097304/step Wall: 79999.2, 0.0097304/step, 8.25597 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46945500 1894.9429 10382.6759 6890.7764 93.8387 -81592.3936 633.6358 0.0000 0.0000 24406.2751 -37290.2488 310.1581 -61696.5239 -37111.5743 309.8767 -113.2045 -98.0945 350917.8490 -8.3292 -8.5463 PRESSURE: 46946000 48.8947 -61.84 -183.374 -61.84 26.1187 -171.93 -183.374 -171.93 -25.8895 GPRESSURE: 46946000 57.2706 -62.1854 -202.971 -90.616 -179.801 -311.625 -116.638 -137.341 210.468 PRESSAVG: 46946000 -5.46062 37.2247 -57.4136 37.2247 -6.54782 -0.580733 -57.4136 -0.580733 19.0977 GPRESSAVG: 46946000 -6.56717 37.0146 -57.5494 39.1853 -7.9823 -1.50614 -56.8973 -2.09111 19.6465 TIMING: 46946000 CPU: 80004, 0.00969535/step Wall: 80004, 0.00969534/step, 8.22488 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46946000 1887.4721 10380.6417 6933.6536 95.5719 -81415.6959 588.0255 0.0000 0.0000 24264.6687 -37265.6623 308.3586 -61530.3310 -37083.9285 309.9466 16.3746 29.3126 350708.6885 2.3631 1.6990 PRESSURE: 46946500 -90.3696 180.16 90.277 180.16 74.1773 -172.404 90.277 -172.404 261.656 GPRESSURE: 46946500 -12.581 141.06 33.7267 222.106 11.1888 -61.337 63.3295 -40.8739 342.461 PRESSAVG: 46946500 -51.0737 11.0828 -61.4484 11.0828 31.0051 38.4687 -61.4484 38.4687 29.5264 GPRESSAVG: 46946500 -51.3051 11.3074 -61.9116 12.6209 33.3279 37.4085 -60.5185 38.5153 29.8034 TIMING: 46946500 CPU: 80008.9, 0.00969885/step Wall: 80008.9, 0.00969885/step, 8.22651 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46946500 1905.7993 10454.0739 6913.7873 90.9591 -81718.6433 507.8018 0.0000 0.0000 24320.8577 -37525.3642 309.0726 -61846.2219 -37349.2796 309.4692 81.8211 113.6897 348738.7997 3.1526 3.9421 LDB: ============= START OF LOAD BALANCING ============== 80011 LDB: ============== END OF LOAD BALANCING =============== 80011 LDB: =============== DONE WITH MIGRATION ================ 80011 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80011.4 LDB: Largest compute 95 load 0.045892 is 13.8% of average load 0.332185 LDB: Average compute 0.012534 is 3.8% of average load 0.332185 LDB: TIME 80011.4 LOAD: AVG 0.332185 MAX 0.356294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80011.4 LOAD: AVG 0.332185 MAX 0.356294 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80011.4 LOAD: AVG 0.332185 MAX 0.351315 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80011.4 LDB: =============== DONE WITH MIGRATION ================ 80011.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46947000 304.789 54.7643 -4.51947 54.7643 340.748 135.355 -4.51947 135.355 358.935 GPRESSURE: 46947000 313.601 201.556 -6.30119 -114.233 332.058 266.203 -76.8708 -66.1169 412.947 PRESSAVG: 46947000 6.28973 12.5237 -47.9355 12.5237 44.3359 29.3491 -47.9355 29.3491 13.6692 GPRESSAVG: 46947000 6.58104 14.2109 -46.279 14.3607 44.9588 28.3885 -50.0624 29.3522 12.7904 TIMING: 46947000 CPU: 80013.7, 0.00963808/step Wall: 80013.7, 0.00963808/step, 8.17363 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46947000 1888.0878 10443.9004 6958.9937 101.4095 -81867.3217 768.0231 0.0000 0.0000 24244.8790 -37462.0282 308.1071 -61706.9072 -37275.7300 309.0300 334.8241 352.8688 349775.9864 21.4316 21.4434 PRESSURE: 46947500 -325.84 -88.1428 -50.3898 -88.1428 -558.984 150.278 -50.3898 150.278 -449.424 GPRESSURE: 46947500 -342.341 -25.0186 55.4886 25.7085 -513.8 159.613 -62.027 94.4791 -402.156 PRESSAVG: 46947500 -68.5702 -30.6713 -37.7242 -30.6713 52.0772 6.46104 -37.7242 6.46104 -11.4816 GPRESSAVG: 46947500 -67.6148 -29.0737 -38.9254 -34.8926 52.2276 5.04061 -36.6271 7.94538 -10.5839 TIMING: 46947500 CPU: 80018.5, 0.00965671/step Wall: 80018.5, 0.00965671/step, 8.18808 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46947500 1908.1195 10394.4659 6979.3469 89.6286 -81600.3246 528.7281 0.0000 0.0000 24171.2106 -37528.8250 307.1709 -61700.0356 -37349.8464 309.2633 -444.7491 -419.4323 350750.3926 -9.3249 -8.6570 PRESSURE: 46948000 158.089 -280.011 -33.4199 -280.011 130.231 45.2055 -33.4199 45.2055 131.202 GPRESSURE: 46948000 144.744 -278.074 -2.92507 -261.259 18.027 110.985 -63.5388 -158.555 309.086 PRESSAVG: 46948000 1.75582 -56.642 16.384 -56.642 48.7513 25.0024 16.384 25.0024 10.9067 GPRESSAVG: 46948000 2.50809 -55.3188 16.8627 -56.1466 48.091 25.4707 16.5816 24.6692 10.2431 TIMING: 46948000 CPU: 80023.3, 0.00968474/step Wall: 80023.3, 0.00968474/step, 8.21051 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46948000 1840.2920 10279.4869 6973.6486 96.9477 -81704.5792 604.3006 0.0000 0.0000 24271.8666 -37638.0368 308.4500 -61909.9034 -37466.2495 308.2286 139.8407 157.2859 349506.7651 20.4713 20.2807 LDB: ============= START OF LOAD BALANCING ============== 80026.5 LDB: ============== END OF LOAD BALANCING =============== 80026.5 LDB: =============== DONE WITH MIGRATION ================ 80026.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80026.9 LDB: Largest compute 95 load 0.041825 is 12.6% of average load 0.330643 LDB: Average compute 0.012476 is 3.8% of average load 0.330643 LDB: TIME 80026.9 LOAD: AVG 0.330643 MAX 0.353766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80026.9 LOAD: AVG 0.330643 MAX 0.353766 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80026.9 LOAD: AVG 0.330643 MAX 0.350328 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80026.9 LDB: =============== DONE WITH MIGRATION ================ 80026.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46948500 63.5844 -68.5213 -310.987 -68.5213 -67.9477 263.367 -310.987 263.367 279.286 GPRESSURE: 46948500 73.1078 3.73023 -266.183 -127.246 25.4626 228.274 -249.355 299.697 241.16 PRESSAVG: 46948500 -97.3172 -32.4585 -24.0837 -32.4585 73.5964 4.96874 -24.0837 4.96874 -17.4573 GPRESSAVG: 46948500 -98.0552 -33.1676 -23.872 -34.7637 74.4443 5.57316 -24.6987 4.69871 -16.3058 TIMING: 46948500 CPU: 80028.2, 0.00966315/step Wall: 80028.2, 0.00966315/step, 8.19086 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46948500 1915.9019 10354.9394 6941.5348 93.9790 -81710.8679 606.6946 0.0000 0.0000 24167.6714 -37630.1468 307.1259 -61797.8182 -37450.1134 307.6745 91.6409 113.2434 350346.8619 -13.7260 -13.3055 PRESSURE: 46949000 -150.645 64.3212 -209.706 64.3212 -358.618 -143.719 -209.706 -143.719 -71.6058 GPRESSURE: 46949000 -96.2048 122.928 -59.5982 -61.8974 -264.271 -304.995 -128.973 -29.267 -108.982 PRESSAVG: 46949000 31.4467 -99.3284 29.3464 -99.3284 -50.9296 84.2965 29.3464 84.2965 -38.4383 GPRESSAVG: 46949000 29.0361 -97.7456 30.3365 -98.2433 -50.1488 83.8823 29.3272 85.1828 -38.6304 TIMING: 46949000 CPU: 80033, 0.00970798/step Wall: 80033, 0.00970798/step, 8.22751 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46949000 1949.1715 10346.1988 6971.5316 107.0180 -81415.2933 439.9487 0.0000 0.0000 24442.5767 -37158.8480 310.6194 -61601.4246 -36975.0545 309.3290 -193.6229 -156.4862 350454.5136 -19.3071 -19.9144 PRESSURE: 46949500 87.4224 -332.465 48.6853 -332.465 640.724 32.6021 48.6853 32.6021 405.855 GPRESSURE: 46949500 54.296 -268.588 14.7979 -316.751 644.392 196.935 -32.9415 -26.9477 481.947 PRESSAVG: 46949500 -110.833 -2.36537 13.5998 -2.36537 100.184 15.5862 13.5998 15.5862 -26.9102 GPRESSAVG: 46949500 -110.278 -2.89697 14.6368 -5.64074 98.5123 15.289 14.988 15.5483 -26.7581 TIMING: 46949500 CPU: 80037.9, 0.00978737/step Wall: 80037.9, 0.00978737/step, 8.29344 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46949500 1848.0087 10354.1012 6901.3554 96.8780 -81530.4602 673.9494 0.0000 0.0000 24323.5631 -37332.6044 309.1070 -61656.1675 -37155.3462 309.0194 378.0003 393.5448 349895.0805 -12.5197 -12.8412 LDB: ============= START OF LOAD BALANCING ============== 80042.1 LDB: ============== END OF LOAD BALANCING =============== 80042.1 LDB: =============== DONE WITH MIGRATION ================ 80042.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80042.5 LDB: Largest compute 98 load 0.043338 is 13.1% of average load 0.330714 LDB: Average compute 0.012445 is 3.8% of average load 0.330714 LDB: TIME 80042.5 LOAD: AVG 0.330714 MAX 0.363534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80042.5 LOAD: AVG 0.330714 MAX 0.363534 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80042.5 LOAD: AVG 0.330714 MAX 0.350131 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80042.5 LDB: =============== DONE WITH MIGRATION ================ 80042.5 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 356.48 266.186 221.602 266.186 160.303 -74.789 221.602 -74.789 386.237 GPRESSURE: 46950000 360.641 101.831 247.882 126.354 200.915 -142.975 203.288 59.761 433.756 PRESSAVG: 46950000 -37.7089 -24.1935 20.4541 -24.1935 28.7177 47.7953 20.4541 47.7953 -7.22317 GPRESSAVG: 46950000 -36.6731 -23.5331 21.4595 -25.0252 29.2427 49.5796 18.2386 47.3612 -7.99824 TIMING: 46950000 CPU: 80042.8, 0.00975867/step Wall: 80042.8, 0.00975867/step, 8.26776 hours remaining, 3951.871094 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: 46950000 1874.0720 10395.0307 6909.2487 91.3688 -81242.6210 605.4529 0.0000 0.0000 24408.5525 -36958.8953 310.1871 -61367.4478 -36790.8898 310.4869 301.0065 331.7709 350343.5474 -5.4048 -5.1429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46950000 PRESSURE: 46950500 150.255 -177.61 410.202 -177.61 360.145 32.8274 410.202 32.8274 429.771 GPRESSURE: 46950500 159.529 -144.484 439.592 -118.928 363.682 -19.8666 318.203 27.7171 394.638 PRESSAVG: 46950500 9.54945 10.7511 -32.5827 10.7511 39.8252 56.1276 -32.5827 56.1276 9.91479 GPRESSAVG: 46950500 10.8564 10.2677 -32.6054 11.2032 41.11 55.5743 -33.2869 56.3202 8.08184 TIMING: 46950500 CPU: 80047.7, 0.00969263/step Wall: 80047.7, 0.00969263/step, 8.21047 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46950500 1866.7314 10485.0049 6880.6321 82.8469 -81802.8498 860.0583 0.0000 0.0000 24453.5791 -37173.9972 310.7593 -61627.5763 -36994.0512 310.8418 313.3904 305.9497 349064.0860 19.7632 20.0161 PRESSURE: 46951000 -47.3193 63.6002 11.7143 63.6002 -2.55595 78.0977 11.7143 78.0977 365.151 GPRESSURE: 46951000 32.8415 -289.042 54.4348 58.901 78.7207 93.9465 -19.1155 3.08137 283.474 PRESSAVG: 46951000 -26.496 -18.6489 -0.877425 -18.6489 26.0357 -14.8624 -0.877425 -14.8624 4.38727 GPRESSAVG: 46951000 -24.4778 -18.1801 -1.85714 -17.743 26.2267 -15.179 -0.707513 -15.2482 3.75465 TIMING: 46951000 CPU: 80052.5, 0.00966174/step Wall: 80052.5, 0.00966174/step, 8.18296 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46951000 1875.1790 10351.0621 6896.8823 77.8137 -81570.5865 665.7034 0.0000 0.0000 24310.9071 -37393.0388 308.9462 -61703.9459 -37211.4002 309.3670 105.0919 131.6788 349328.6044 1.3090 1.8345 LDB: ============= START OF LOAD BALANCING ============== 80057.6 LDB: ============== END OF LOAD BALANCING =============== 80057.6 LDB: =============== DONE WITH MIGRATION ================ 80057.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80058 LDB: Largest compute 98 load 0.044262 is 13.4% of average load 0.329348 LDB: Average compute 0.012461 is 3.8% of average load 0.329348 LDB: TIME 80058 LOAD: AVG 0.329348 MAX 0.362076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80058 LOAD: AVG 0.329348 MAX 0.362076 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80058 LOAD: AVG 0.329348 MAX 0.348036 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80058 LDB: =============== DONE WITH MIGRATION ================ 80058 Info: useSync: 1 useProxySync: 0 PRESSURE: 46951500 173.345 21.9025 61.0989 21.9025 633.396 -283.376 61.0989 -283.376 33.0403 GPRESSURE: 46951500 311.686 24.6033 134.357 87.1376 602.547 -250.275 -3.48944 -129.675 2.88677 PRESSAVG: 46951500 -16.9528 1.20927 -23.6998 1.20927 -1.2411 -17.2117 -23.6998 -17.2117 -4.07336 GPRESSAVG: 46951500 -17.1935 2.20856 -24.8688 1.92482 -2.46669 -16.2433 -24.6536 -17.0994 -3.03362 TIMING: 46951500 CPU: 80057.3, 0.00970712/step Wall: 80057.3, 0.00970712/step, 8.22004 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46951500 1946.9135 10443.4154 6949.2181 92.4458 -81654.9559 755.8239 0.0000 0.0000 24362.9597 -37104.1794 309.6077 -61467.1391 -36924.1830 310.0467 279.9273 305.7065 349446.0819 -7.4224 -7.5646 PRESSURE: 46952000 371.058 -43.7165 150.341 -43.7165 159.475 456.019 150.341 456.019 432.879 GPRESSURE: 46952000 448.055 62.7048 202.616 84.2698 162.553 448.155 272.142 409.888 399.952 PRESSAVG: 46952000 37.6388 5.00198 3.88699 5.00198 -21.157 -11.4935 3.88699 -11.4935 16.5011 GPRESSAVG: 46952000 35.3042 5.61291 5.77646 5.06774 -23.4077 -13.3268 4.98416 -12.0274 15.4521 TIMING: 46952000 CPU: 80062.2, 0.00978637/step Wall: 80062.2, 0.00978637/step, 8.2858 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46952000 1862.0549 10276.2033 6878.7984 79.5364 -80983.0068 256.0267 0.0000 0.0000 24373.9967 -37256.3905 309.7479 -61630.3871 -37084.6466 309.6431 321.1373 336.8533 351325.4462 10.9943 9.1162 PRESSURE: 46952500 -236.148 -185.507 56.7154 -185.507 -403.3 -319.141 56.7154 -319.141 -144.641 GPRESSURE: 46952500 -227.761 -117.21 -73.4223 -131.707 -382.689 -295.51 21.3649 -358.969 -159.847 PRESSAVG: 46952500 -66.0189 -57.4975 -39.4477 -57.4975 41.1893 -27.0263 -39.4477 -27.0263 -13.7657 GPRESSAVG: 46952500 -66.0659 -56.1589 -38.0941 -58.1903 40.5416 -28.7406 -41.3028 -27.7705 -12.687 TIMING: 46952500 CPU: 80067.1, 0.00977157/step Wall: 80067.1, 0.00977158/step, 8.27191 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46952500 1856.1202 10433.5007 6961.8817 100.2616 -81404.3731 486.7942 0.0000 0.0000 24474.6315 -37091.1832 311.0268 -61565.8148 -36918.5161 310.1780 -261.3634 -256.7658 350490.5190 -12.8651 -12.7371 LDB: ============= START OF LOAD BALANCING ============== 80073.2 LDB: ============== END OF LOAD BALANCING =============== 80073.2 LDB: =============== DONE WITH MIGRATION ================ 80073.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80073.6 LDB: Largest compute 2613 load 0.042694 is 12.9% of average load 0.329727 LDB: Average compute 0.012454 is 3.8% of average load 0.329727 LDB: TIME 80073.6 LOAD: AVG 0.329727 MAX 0.357046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80073.6 LOAD: AVG 0.329727 MAX 0.357046 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80073.6 LOAD: AVG 0.329727 MAX 0.349009 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80073.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80073.6 PRESSURE: 46953000 95.1546 -88.7843 27.7488 -88.7843 160.108 199.842 27.7488 199.842 218.923 GPRESSURE: 46953000 -7.60969 -22.4615 -86.0066 -57.4508 276.949 254.333 330.056 184.184 200.945 PRESSAVG: 46953000 -42.1833 -71.9081 -80.7713 -71.9081 20.3713 -40.9963 -80.7713 -40.9963 1.68651 GPRESSAVG: 46953000 -41.952 -70.8073 -80.9907 -73.3245 20.6865 -40.0022 -80.0357 -40.0594 1.33281 TIMING: 46953000 CPU: 80072, 0.00976118/step Wall: 80072, 0.00976118/step, 8.26175 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46953000 1839.0801 10493.6060 6913.8090 85.7620 -81451.0125 569.4326 0.0000 0.0000 24419.7276 -37129.5952 310.3291 -61549.3228 -36947.0910 310.4050 158.0618 156.7615 350583.0878 -6.7085 -6.6442 PRESSURE: 46953500 -172.675 88.2014 70.3091 88.2014 20.8565 -185.574 70.3091 -185.574 -84.3706 GPRESSURE: 46953500 -213.662 1.91523 166.798 239.413 -90.9361 -370.86 50.2476 -139.559 73.7968 PRESSAVG: 46953500 -64.7018 -47.0634 17.9409 -47.0634 80.886 28.7525 17.9409 28.7525 -7.53322 GPRESSAVG: 46953500 -65.0239 -46.5801 15.5319 -47.0227 80.0833 28.3278 19.5038 27.7589 -6.78121 TIMING: 46953500 CPU: 80076.9, 0.00977601/step Wall: 80076.9, 0.00977601/step, 8.27295 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46953500 1897.7249 10353.8247 6937.2604 93.9138 -81175.3641 340.3702 0.0000 0.0000 24270.6369 -37281.6332 308.4344 -61552.2701 -37101.3619 310.0407 -78.7297 -76.9339 349518.3519 2.8836 2.7594 PRESSURE: 46954000 -355.084 -20.2016 -75.4933 -20.2016 151.737 -198.9 -75.4933 -198.9 590.742 GPRESSURE: 46954000 -382.336 38.6035 -141.74 -163.023 226.491 -105.27 26.0923 -96.2981 615.511 PRESSAVG: 46954000 -13.5263 -32.6585 -0.837657 -32.6585 9.51914 29.915 -0.837657 29.915 31.3518 GPRESSAVG: 46954000 -15.873 -31.5083 -1.17631 -32.6603 11.2189 28.6123 -2.08614 29.8469 29.1114 TIMING: 46954000 CPU: 80081.8, 0.00983361/step Wall: 80081.8, 0.00983361/step, 8.32032 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46954000 1896.1159 10527.1165 6909.9527 75.9069 -81225.9879 492.7101 0.0000 0.0000 24250.6906 -37073.4951 308.1809 -61324.1856 -36898.0106 309.7821 129.1318 153.2219 350714.4992 9.1149 8.1524 PRESSURE: 46954500 402.738 59.8693 -171.428 59.8693 -72.0754 107.153 -171.428 107.153 114.121 GPRESSURE: 46954500 401.453 61.911 -178.869 86.4856 -97.8772 188.123 -66.0312 -191.981 179.878 PRESSAVG: 46954500 17.3848 -73.2796 11.0048 -73.2796 -4.87012 5.01065 11.0048 5.01065 -15.7034 GPRESSAVG: 46954500 18.7021 -73.2011 12.6923 -73.3706 -7.17483 5.33613 11.3589 2.87708 -14.9952 TIMING: 46954500 CPU: 80086.7, 0.00976406/step Wall: 80086.7, 0.00976406/step, 8.26012 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46954500 1869.2360 10446.2215 6967.0564 100.0090 -81214.6387 366.9662 0.0000 0.0000 24395.1536 -37069.9960 310.0168 -61465.1496 -36892.7197 310.2947 148.2613 161.1514 349798.4662 -1.0629 -1.1560 LDB: ============= START OF LOAD BALANCING ============== 80088.9 LDB: ============== END OF LOAD BALANCING =============== 80088.9 LDB: =============== DONE WITH MIGRATION ================ 80088.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80089.3 LDB: Largest compute 98 load 0.044513 is 13.5% of average load 0.328813 LDB: Average compute 0.012448 is 3.8% of average load 0.328813 LDB: TIME 80089.3 LOAD: AVG 0.328813 MAX 0.35709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80089.3 LOAD: AVG 0.328813 MAX 0.35709 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80089.3 LOAD: AVG 0.328813 MAX 0.346489 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80089.3 LDB: =============== DONE WITH MIGRATION ================ 80089.3 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 423.759 -103.618 118.31 -103.618 -312.146 -193.545 118.31 -193.545 115.122 GPRESSURE: 46955000 267.5 0.467461 26.5279 -252.451 -104.825 -203.561 154.625 -143.965 91.2428 PRESSAVG: 46955000 -45.382 -119.514 -8.57962 -119.514 16.4284 22.1082 -8.57962 22.1082 -9.5351 GPRESSAVG: 46955000 -44.7513 -119.7 -7.13859 -119.291 19.4728 22.4111 -10.2439 21.5527 -12.6735 TIMING: 46955000 CPU: 80091.5, 0.00973676/step Wall: 80091.5, 0.00973676/step, 8.23568 hours remaining, 3951.871094 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: 46955000 1881.7841 10410.1043 6971.4019 93.2456 -81323.1271 554.2013 0.0000 0.0000 24473.9353 -36938.4546 311.0180 -61412.3899 -36755.9272 309.6247 75.5780 84.6395 350951.3002 -12.8295 -12.6506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46955000 PRESSURE: 46955500 94.3038 139.684 92.2812 139.684 793.211 -88.3098 92.2812 -88.3098 209.25 GPRESSURE: 46955500 132.336 203.01 95.2768 85.6088 758.46 -192.758 87.8641 -196.422 310.091 PRESSAVG: 46955500 -49.4421 -17.1308 -17.4762 -17.1308 44.9362 19.7348 -17.4762 19.7348 -28.318 GPRESSAVG: 46955500 -51.871 -19.2469 -18.4647 -14.2047 45.0603 19.2271 -16.2884 18.4542 -27.1208 TIMING: 46955500 CPU: 80096.5, 0.0098018/step Wall: 80096.5, 0.0098018/step, 8.28933 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46955500 1842.1197 10453.1349 6918.0230 93.5635 -81357.6789 690.7699 0.0000 0.0000 24346.5109 -37013.5571 309.3986 -61360.0680 -36822.9639 310.0917 365.5883 400.2956 348892.5882 -10.9413 -11.3105 PRESSURE: 46956000 323.248 -164.693 19.5553 -164.693 -438.667 355.05 19.5553 355.05 282.541 GPRESSURE: 46956000 233.645 44.2721 -72.2215 -243.769 -110.571 123.149 -134.783 283.424 89.2067 PRESSAVG: 46956000 -2.27488 38.4311 -37.7274 38.4311 39.0464 27.054 -37.7274 27.054 13.5135 GPRESSAVG: 46956000 -2.81916 38.4294 -37.942 38.5295 40.4379 26.3039 -38.5416 28.0064 11.1318 TIMING: 46956000 CPU: 80101.3, 0.00976112/step Wall: 80101.3, 0.00976112/step, 8.25357 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46956000 1892.7576 10527.1367 6949.5121 87.3422 -81101.6090 434.9528 0.0000 0.0000 24448.5518 -36761.3558 310.6954 -61209.9076 -36589.5935 311.2010 55.7073 70.7604 350210.4793 16.7617 16.2502 LDB: ============= START OF LOAD BALANCING ============== 80104.5 LDB: ============== END OF LOAD BALANCING =============== 80104.5 LDB: =============== DONE WITH MIGRATION ================ 80104.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80104.9 LDB: Largest compute 140 load 0.048245 is 14.6% of average load 0.331460 LDB: Average compute 0.012495 is 3.8% of average load 0.331460 LDB: TIME 80104.9 LOAD: AVG 0.33146 MAX 0.36242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80104.9 LOAD: AVG 0.33146 MAX 0.36242 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80104.9 LOAD: AVG 0.33146 MAX 0.350681 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80104.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80104.9 PRESSURE: 46956500 618.422 199.232 -22.1043 199.232 -517.552 587.524 -22.1043 587.524 -243.048 GPRESSURE: 46956500 559.105 130.473 -25.4239 50.1012 -379.752 277.421 -143.318 521.191 -230.177 PRESSAVG: 46956500 43.7361 -57.1604 -2.87471 -57.1604 -38.9018 9.45715 -2.87471 9.45715 18.2487 GPRESSAVG: 46956500 43.1555 -55.9908 -1.7372 -57.2764 -38.5253 11.6834 -0.378322 8.5851 21.0409 TIMING: 46956500 CPU: 80106.3, 0.00984983/step Wall: 80106.3, 0.00984983/step, 8.32721 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46956500 1902.2664 10402.4259 7014.5805 102.5407 -81228.6316 549.8060 0.0000 0.0000 24534.7178 -36722.2943 311.7904 -61257.0121 -36552.6456 311.3087 -47.3929 -16.9412 350865.8710 7.6943 8.5570 PRESSURE: 46957000 29.1087 -36.0359 -251.109 -36.0359 76.3092 -470.512 -251.109 -470.512 -218.318 GPRESSURE: 46957000 104.903 -139.818 -208.469 -177.777 94.5123 -559.02 -209.133 -287.813 -304.711 PRESSAVG: 46957000 19.0621 -29.5823 43.0605 -29.5823 -15.7827 -7.23106 43.0605 -7.23106 24.5896 GPRESSAVG: 46957000 20.4687 -30.2605 44.2033 -28.3254 -15.0322 -8.69699 41.495 -5.40142 26.4868 TIMING: 46957000 CPU: 80111.1, 0.00968621/step Wall: 80111.1, 0.00968621/step, 8.18754 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46957000 1845.8050 10473.0467 6973.2675 92.7470 -81242.2869 375.6725 0.0000 0.0000 24478.3512 -37003.3970 311.0741 -61481.7482 -36824.2849 311.3472 -37.6333 -35.0985 350189.5003 9.2897 10.6411 PRESSURE: 46957500 22.3591 36.433 -99.955 36.433 -234.87 -167.85 -99.955 -167.85 16.7816 GPRESSURE: 46957500 -213.091 -60.3387 -101.889 159.497 -76.2837 -171.217 -37.2672 -31.7735 153.882 PRESSAVG: 46957500 -42.4738 -30.2624 25.8361 -30.2624 56.5674 -24.5646 25.8361 -24.5646 -14.6459 GPRESSAVG: 46957500 -41.3766 -31.9397 26.7238 -29.9865 56.877 -23.8801 27.4757 -26.4978 -13.9091 TIMING: 46957500 CPU: 80115.9, 0.00969538/step Wall: 80115.9, 0.00969538/step, 8.19395 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46957500 1921.1415 10400.8660 6935.4953 82.6987 -81366.4878 445.7902 0.0000 0.0000 24498.0552 -37082.4409 311.3245 -61580.4961 -36910.3168 310.2870 -65.2430 -45.1642 350879.2698 -0.1841 0.5305 LDB: ============= START OF LOAD BALANCING ============== 80120.1 LDB: ============== END OF LOAD BALANCING =============== 80120.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80120.1 LDB: ============= START OF LOAD BALANCING ============== 80120.5 LDB: Largest compute 98 load 0.041988 is 12.8% of average load 0.329142 LDB: Average compute 0.012449 is 3.8% of average load 0.329142 LDB: TIME 80120.5 LOAD: AVG 0.329142 MAX 0.358477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80120.5 LOAD: AVG 0.329142 MAX 0.358477 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80120.5 LOAD: AVG 0.329142 MAX 0.348666 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80120.5 LDB: =============== DONE WITH MIGRATION ================ 80120.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46958000 -95.1542 -121.794 195.048 -121.794 -162.67 215.901 195.048 215.901 -464.353 GPRESSURE: 46958000 -45.5171 -37.5045 286.623 -196.227 -107.533 268.777 136.638 185.033 -522.886 PRESSAVG: 46958000 -5.1722 -12.8492 -13.4626 -12.8492 22.4445 9.06861 -13.4626 9.06861 12.8701 GPRESSAVG: 46958000 -2.85057 -10.4724 -14.1535 -13.9644 21.2248 10.0682 -13.8423 8.60691 12.9824 TIMING: 46958000 CPU: 80120.8, 0.00968512/step Wall: 80120.8, 0.00968512/step, 8.18393 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46958000 1845.8823 10368.4886 6914.1492 93.7196 -81576.3203 590.5788 0.0000 0.0000 24308.7417 -37454.7600 308.9187 -61763.5018 -37277.9710 309.9019 -240.7256 -225.3121 350820.5549 10.0475 10.4522 PRESSURE: 46958500 -239.23 63.1465 -657.616 63.1465 -544.799 103.793 -657.616 103.793 -305.507 GPRESSURE: 46958500 -277.632 181.419 -475.682 -89.4848 -397.345 -12.3629 -391.959 57.3938 -298 PRESSAVG: 46958500 16.9493 -42.3703 -49.8727 -42.3703 15.955 9.95276 -49.8727 9.95276 -22.5624 GPRESSAVG: 46958500 16.3279 -43.2058 -51.5656 -42.2992 18.4188 11.8435 -49.8003 8.92315 -22.345 TIMING: 46958500 CPU: 80125.6, 0.00967296/step Wall: 80125.6, 0.00967295/step, 8.1723 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46958500 1947.1516 10440.6233 6941.8105 88.9984 -81603.9493 502.3348 0.0000 0.0000 24230.5027 -37452.5279 307.9244 -61683.0307 -37279.4960 308.4699 -363.1788 -324.3256 349718.9592 3.4473 4.1339 PRESSURE: 46959000 -70.338 -336.323 -114.372 -336.323 95.8997 30.2965 -114.372 30.2965 243.988 GPRESSURE: 46959000 -16.3553 -336.318 -59.2344 -493.761 225.273 172.437 -76.4918 89.4261 72.4153 PRESSAVG: 46959000 -18.843 -11.4179 -55.8002 -11.4179 3.11839 -17.8065 -55.8002 -17.8065 -11.6495 GPRESSAVG: 46959000 -17.9034 -12.6797 -56.1155 -12.4887 4.33744 -18.3507 -55.1059 -16.1373 -10.4274 TIMING: 46959000 CPU: 80130.5, 0.00974335/step Wall: 80130.5, 0.00974335/step, 8.23043 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46959000 1867.5148 10522.8133 6951.5446 90.2294 -82040.7094 802.9806 0.0000 0.0000 24286.6872 -37518.9395 308.6384 -61805.6267 -37338.9546 309.6120 89.8498 93.7776 348605.0883 -9.1247 -7.9978 LDB: ============= START OF LOAD BALANCING ============== 80135.6 LDB: ============== END OF LOAD BALANCING =============== 80135.6 LDB: =============== DONE WITH MIGRATION ================ 80135.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80136 LDB: Largest compute 2621 load 0.041673 is 12.6% of average load 0.329984 LDB: Average compute 0.012488 is 3.8% of average load 0.329984 LDB: TIME 80136 LOAD: AVG 0.329984 MAX 0.355906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80136 LOAD: AVG 0.329984 MAX 0.355906 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80136 LOAD: AVG 0.329984 MAX 0.348562 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80136 LDB: =============== DONE WITH MIGRATION ================ 80136 Info: useSync: 1 useProxySync: 0 PRESSURE: 46959500 181.736 -263.546 108.566 -263.546 -417.162 -14.2227 108.566 -14.2227 -412.412 GPRESSURE: 46959500 134.009 -62.2989 140.295 -151.191 -277.229 201.719 51.3675 -13.5519 -473.175 PRESSAVG: 46959500 10.1665 -98.7142 -69.5165 -98.7142 7.44225 -32.699 -69.5165 -32.699 12.0699 GPRESSAVG: 46959500 8.2035 -97.5164 -69.3317 -98.6121 6.24081 -33.272 -67.6898 -35.1116 11.3988 TIMING: 46959500 CPU: 80135.4, 0.00978719/step Wall: 80135.4, 0.00978719/step, 8.2661 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46959500 1891.0948 10311.3913 6887.8701 96.2751 -81340.9321 401.6041 0.0000 0.0000 24272.6952 -37480.0015 308.4606 -61752.6967 -37296.4696 308.4917 -215.9462 -205.4651 349509.7599 9.8929 8.6144 WRITING COORDINATES TO DCD FILE AT STEP 46960000 WRITING COORDINATES TO RESTART FILE AT STEP 46960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46960000 202.184 -295.1 -282.069 -295.1 206.282 203.704 -282.069 203.704 -44.5508 GPRESSURE: 46960000 200.151 -295.099 -148.138 -344.426 221.251 120.155 -364.426 159.721 -13.8277 PRESSAVG: 46960000 -34.4468 -28.8397 -45.1649 -28.8397 69.8456 -48.0749 -45.1649 -48.0749 -15.4241 GPRESSAVG: 46960000 -34.9713 -30.2135 -44.4013 -28.88 68.6219 -46.5932 -47.2706 -46.8927 -16.1881 TIMING: 46960000 CPU: 80140.3, 0.00978593/step Wall: 80140.3, 0.00978593/step, 8.26367 hours remaining, 3951.871094 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: 46960000 1881.1899 10398.2236 6899.5404 83.3315 -81790.5779 740.3965 0.0000 0.0000 24325.6873 -37462.2087 309.1340 -61787.8960 -37277.8446 308.7060 121.3050 135.8578 349050.4277 6.6582 5.8208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46960000 PRESSURE: 46960500 221.226 -14.0775 163.822 -14.0775 -27.6296 148.733 163.822 148.733 -217.467 GPRESSURE: 46960500 210.168 -121.612 299.579 -169.747 16.5213 185.403 135.002 33.0939 -178.817 PRESSAVG: 46960500 34.8432 -3.86715 -8.04006 -3.86715 -22.6853 -101.509 -8.04006 -101.509 12.7538 GPRESSAVG: 46960500 33.2839 -2.08226 -7.40817 -3.92297 -21.3196 -100.104 -7.96747 -101.171 11.6358 TIMING: 46960500 CPU: 80145.1, 0.00969674/step Wall: 80145.1, 0.00969674/step, 8.18701 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46960500 1915.6462 10444.5546 6934.3215 94.4213 -81727.3449 649.3397 0.0000 0.0000 24578.8076 -37110.2541 312.3507 -61689.0616 -36919.6888 310.6874 -7.9569 15.9577 349099.1618 8.3039 7.8667 LDB: ============= START OF LOAD BALANCING ============== 80151.2 LDB: ============== END OF LOAD BALANCING =============== 80151.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80151.2 LDB: ============= START OF LOAD BALANCING ============== 80151.6 LDB: Largest compute 2527 load 0.043282 is 13.1% of average load 0.329458 LDB: Average compute 0.012451 is 3.8% of average load 0.329458 LDB: TIME 80151.6 LOAD: AVG 0.329458 MAX 0.359108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80151.6 LOAD: AVG 0.329458 MAX 0.359108 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80151.6 LOAD: AVG 0.329458 MAX 0.348076 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80151.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80151.6 PRESSURE: 46961000 -182.804 341.922 81.6795 341.922 390.891 121.385 81.6795 121.385 -188.271 GPRESSURE: 46961000 -159.442 136.486 90.3188 301.099 325.604 35.9103 -163.122 162.841 -142.338 PRESSAVG: 46961000 4.66886 4.79422 -31.9628 4.79422 7.59165 -1.40223 -31.9628 -1.40223 -21.1252 GPRESSAVG: 46961000 5.01673 3.15739 -32.3763 2.93164 6.27844 -2.61355 -33.5575 -0.728056 -22.4152 TIMING: 46961000 CPU: 80150, 0.00975848/step Wall: 80150, 0.00975848/step, 8.23778 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46961000 1916.8691 10338.5893 6912.6094 90.7942 -81718.4420 691.1652 0.0000 0.0000 24511.7902 -37256.6247 311.4990 -61768.4149 -37071.5493 309.7689 6.6051 7.9414 349951.0695 -2.9549 -3.7067 PRESSURE: 46961500 -197 270.915 -121.362 270.915 101.457 411.875 -121.362 411.875 407.935 GPRESSURE: 46961500 -234.319 249.574 -259.282 109.567 223.688 379.014 -51.6039 486.443 447.841 PRESSAVG: 46961500 8.79103 12.7948 39.3687 12.7948 36.8432 42.9901 39.3687 42.9901 13.916 GPRESSAVG: 46961500 8.79796 11.928 41.0916 15.445 37.2461 42.6767 38.7044 41.238 15.3241 TIMING: 46961500 CPU: 80154.9, 0.00974907/step Wall: 80154.9, 0.00974907/step, 8.22849 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46961500 1960.9546 10296.2641 6912.0462 84.0071 -81416.4793 592.2681 0.0000 0.0000 24480.3546 -37090.5847 311.0995 -61570.9393 -36922.1487 309.4922 104.1309 145.7366 349444.3014 19.8501 20.4560 PRESSURE: 46962000 -247.744 127.192 -394.519 127.192 105.297 -188.793 -394.519 -188.793 -270.545 GPRESSURE: 46962000 -162.828 -83.3573 -383.489 127.095 117.483 -174.099 -153.883 -110.909 -308.442 PRESSAVG: 46962000 14.7351 -29.6212 -60.8428 -29.6212 -56.3022 -5.05081 -60.8428 -5.05081 -14.0468 GPRESSAVG: 46962000 14.3724 -28.7015 -60.824 -30.7187 -56.3289 -5.21691 -58.1896 -5.07342 -14.2111 TIMING: 46962000 CPU: 80159.7, 0.00964341/step Wall: 80159.7, 0.00964341/step, 8.13796 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46962000 1893.1236 10378.2945 6835.1951 101.5749 -81290.1859 739.4359 0.0000 0.0000 24376.2614 -36966.3007 309.7767 -61342.5620 -36783.3619 309.0498 -137.6637 -117.9294 351103.6727 -18.5380 -18.7225 PRESSURE: 46962500 52.3822 -100.214 -345.14 -100.214 -406.746 217.526 -345.14 217.526 -847.636 GPRESSURE: 46962500 25.6802 -65.5134 -317.539 -138.958 -287.953 235.542 -280.576 130.636 -844.41 PRESSAVG: 46962500 42.5821 67.5595 -5.91732 67.5595 -27.5562 -28.9457 -5.91732 -28.9457 -7.73458 GPRESSAVG: 46962500 41.0838 66.7941 -7.10003 67.7024 -29.6846 -28.7437 -7.23868 -25.5475 -7.45565 TIMING: 46962500 CPU: 80164.6, 0.00973839/step Wall: 80164.6, 0.00973839/step, 8.21677 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46962500 1924.9825 10493.7317 6878.9427 88.4835 -81160.5091 415.3923 0.0000 0.0000 24471.2697 -36887.7067 310.9841 -61358.9763 -36712.4636 311.0874 -400.6667 -368.8943 349860.9776 2.4305 1.3145 LDB: ============= START OF LOAD BALANCING ============== 80166.8 LDB: ============== END OF LOAD BALANCING =============== 80166.8 LDB: =============== DONE WITH MIGRATION ================ 80166.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80167.2 LDB: Largest compute 2527 load 0.044728 is 13.5% of average load 0.330097 LDB: Average compute 0.012473 is 3.8% of average load 0.330097 LDB: TIME 80167.2 LOAD: AVG 0.330097 MAX 0.360102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80167.2 LOAD: AVG 0.330097 MAX 0.360102 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80167.2 LOAD: AVG 0.330097 MAX 0.348333 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80167.2 LDB: =============== DONE WITH MIGRATION ================ 80167.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46963000 458.145 -283.167 -4.95409 -283.167 361.885 -382.972 -4.95409 -382.972 492.605 GPRESSURE: 46963000 376.891 -128.859 -39.8741 70.9989 386.016 -406.235 -110.21 -420.196 531.231 PRESSAVG: 46963000 26.6181 -4.50824 -10.7245 -4.50824 -26.1849 -56.4388 -10.7245 -56.4388 -16.5921 GPRESSAVG: 46963000 27.5018 -3.68495 -10.1207 -8.04884 -25.6604 -57.1983 -10.7768 -59.4096 -15.7516 TIMING: 46963000 CPU: 80169.5, 0.00975164/step Wall: 80169.5, 0.00975164/step, 8.22659 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46963000 1886.6367 10420.2439 6901.7388 104.8544 -81184.6728 444.4226 0.0000 0.0000 24478.6649 -36948.1115 311.0781 -61426.7764 -36765.9029 311.4897 437.5449 431.3794 349140.3827 -5.3863 -4.6367 PRESSURE: 46963500 -192.003 -131.582 -248.934 -131.582 -79.0605 -85.1303 -248.934 -85.1303 -156.983 GPRESSURE: 46963500 -189.629 -107.419 -254.093 -63.1296 -90.1801 -72.8655 -366.539 -159.899 -195.303 PRESSAVG: 46963500 59.1327 9.27244 -8.64824 9.27244 -27.0631 10.1424 -8.64824 10.1424 -7.03603 GPRESSAVG: 46963500 59.0965 8.29397 -10.3825 11.5168 -27.3562 10.5424 -8.63975 10.9394 -7.94882 TIMING: 46963500 CPU: 80174.3, 0.00966542/step Wall: 80174.3, 0.00966542/step, 8.15251 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46963500 1935.2363 10407.9969 6899.0733 86.0169 -81597.1144 589.6736 0.0000 0.0000 24480.3819 -37198.7354 311.0999 -61679.1174 -37027.1803 310.3121 -142.6819 -158.3707 349295.2693 8.3445 7.9305 PRESSURE: 46964000 309.742 -96.3075 -231.575 -96.3075 80.9132 145.22 -231.575 145.22 -150.717 GPRESSURE: 46964000 315.951 -100.621 -152.112 -17.4226 127.452 136.145 -116.412 89.8775 -134.082 PRESSAVG: 46964000 48.6093 8.92229 -24.9684 8.92229 -47.8104 -5.11603 -24.9684 -5.11603 3.86847 GPRESSAVG: 46964000 49.1961 10.7951 -24.7642 7.3347 -46.4007 -3.52495 -25.6397 -4.86916 3.04778 TIMING: 46964000 CPU: 80179.1, 0.00971972/step Wall: 80179.1, 0.00971972/step, 8.19697 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46964000 1927.4312 10498.1686 6873.2947 78.1958 -81468.6116 769.3759 0.0000 0.0000 24301.1470 -37020.9984 308.8221 -61322.1454 -36845.3408 310.4614 79.9793 103.1069 349918.9892 1.5558 1.9477 LDB: ============= START OF LOAD BALANCING ============== 80182.3 LDB: ============== END OF LOAD BALANCING =============== 80182.3 LDB: =============== DONE WITH MIGRATION ================ 80182.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80182.7 LDB: Largest compute 2790 load 0.043926 is 13.3% of average load 0.330839 LDB: Average compute 0.012494 is 3.8% of average load 0.330839 LDB: TIME 80182.7 LOAD: AVG 0.330839 MAX 0.361135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80182.7 LOAD: AVG 0.330839 MAX 0.361135 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80182.7 LOAD: AVG 0.330839 MAX 0.350334 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80182.7 LDB: =============== DONE WITH MIGRATION ================ 80182.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46964500 -288.802 103.728 -175.964 103.728 -455.8 64.4835 -175.964 64.4835 -318.628 GPRESSURE: 46964500 -210.133 14.3825 -248.078 -73.3795 -446.829 59.8629 -189.205 35.11 -371.352 PRESSAVG: 46964500 9.19313 57.0154 -27.196 57.0154 -89.3782 37.1555 -27.196 37.1555 4.68539 GPRESSAVG: 46964500 6.42522 58.6668 -28.2316 54.989 -87.2216 36.7489 -25.7591 37.7863 4.83275 TIMING: 46964500 CPU: 80184, 0.00976666/step Wall: 80184, 0.00976667/step, 8.2352 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46964500 1952.2837 10472.4114 6902.7604 86.0969 -81440.1199 427.2533 0.0000 0.0000 24321.0979 -37278.2162 309.0757 -61599.3142 -37096.7328 310.3853 -354.4098 -342.7712 350975.5542 -25.1666 -25.3212 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 -79.3137 -188.048 -258.799 -188.048 387.502 320.145 -258.799 320.145 -178.514 GPRESSURE: 46965000 -62.7869 -83.3502 -277.211 -355.28 440.842 339.13 -256.649 159.848 -223.488 PRESSAVG: 46965000 75.2262 3.89365 -9.89725 3.89365 -36.4577 -10.2346 -9.89725 -10.2346 38.809 GPRESSAVG: 46965000 76.6042 2.36749 -11.9005 3.99438 -36.5099 -9.09996 -10.139 -9.53787 38.2929 TIMING: 46965000 CPU: 80188.9, 0.00971043/step Wall: 80188.9, 0.00971043/step, 8.18643 hours remaining, 3951.871094 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: 46965000 1889.1075 10540.1308 6972.3399 82.8771 -81586.7854 507.2053 0.0000 0.0000 24366.8867 -37228.2381 309.6576 -61595.1248 -37050.3265 309.9608 43.2249 51.5224 349191.8167 25.8592 26.1291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46965000 PRESSURE: 46965500 189.243 -139.1 -343.289 -139.1 334.551 -121.354 -343.289 -121.354 127.86 GPRESSURE: 46965500 193.058 -99.5154 -150.142 -266.825 291.034 -82.3488 -432.888 -32.7271 168.613 PRESSAVG: 46965500 110.015 5.84197 4.10651 5.84197 8.80645 5.99635 4.10651 5.99635 -31.5298 GPRESSAVG: 46965500 109.703 6.93873 4.2272 6.56782 8.92493 6.28038 2.59317 6.84183 -30.6392 TIMING: 46965500 CPU: 80193.8, 0.00973464/step Wall: 80193.8, 0.00973464/step, 8.20549 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46965500 1880.2301 10348.2480 6906.0301 95.5225 -81852.1727 792.5102 0.0000 0.0000 24407.0546 -37422.5773 310.1680 -61829.6319 -37243.8569 308.8185 217.2179 217.5681 348688.2360 29.0973 29.3295 LDB: ============= START OF LOAD BALANCING ============== 80197.9 LDB: ============== END OF LOAD BALANCING =============== 80197.9 LDB: =============== DONE WITH MIGRATION ================ 80197.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80198.3 LDB: Largest compute 2527 load 0.044715 is 13.6% of average load 0.329870 LDB: Average compute 0.012500 is 3.8% of average load 0.329870 LDB: TIME 80198.3 LOAD: AVG 0.32987 MAX 0.354841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80198.3 LOAD: AVG 0.32987 MAX 0.354841 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80198.3 LOAD: AVG 0.32987 MAX 0.349446 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80198.3 LDB: =============== DONE WITH MIGRATION ================ 80198.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46966000 -20.386 239.861 -222.447 239.861 209.446 121.675 -222.447 121.675 -422.271 GPRESSURE: 46966000 46.8201 -65.1884 -139.364 274.44 137.137 71.3043 -319.925 208.559 -394.561 PRESSAVG: 46966000 50.701 1.18587 23.6088 1.18587 -20.8097 -11.9764 23.6088 -11.9764 7.54962 GPRESSAVG: 46966000 51.6976 -0.277318 24.4014 0.309849 -21.06 -11.0378 22.8505 -9.87938 8.15007 TIMING: 46966000 CPU: 80198.6, 0.00970363/step Wall: 80198.6, 0.00970363/step, 8.178 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46966000 1884.5882 10518.6811 6883.5745 83.6837 -81586.3754 681.8122 0.0000 0.0000 24342.5692 -37191.4664 309.3485 -61534.0357 -37010.1495 309.0499 -77.7372 -70.2011 350224.2054 12.4803 12.9292 PRESSURE: 46966500 134.833 -408.379 70.3401 -408.379 -82.7483 50.4471 70.3401 50.4471 -18.1851 GPRESSURE: 46966500 7.51659 -290.763 176.063 -187.855 21.6188 157.931 -5.47547 -63.2192 22.6615 PRESSAVG: 46966500 32.191 -33.7309 24.5001 -33.7309 -40.1619 57.0384 24.5001 57.0384 -17.9241 GPRESSAVG: 46966500 31.1058 -31.5628 23.9665 -34.3726 -39.2169 58.8407 23.965 55.5815 -19.181 TIMING: 46966500 CPU: 80203.4, 0.00965142/step Wall: 80203.4, 0.00965142/step, 8.13266 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46966500 1892.8353 10415.7742 6874.6478 92.2050 -81279.4507 367.3560 0.0000 0.0000 24421.0444 -37215.5880 310.3458 -61636.6324 -37037.2006 310.3532 11.2998 17.2656 350393.5327 -8.6317 -9.0974 PRESSURE: 46967000 322.918 9.71194 154.738 9.71194 -146.934 -293.937 154.738 -293.937 115.062 GPRESSURE: 46967000 416.58 -37.8654 143.639 81.1181 -171.557 -252.198 256.27 -280.104 109.995 PRESSAVG: 46967000 5.14197 -23.8693 54.3282 -23.8693 -75.7458 42.1758 54.3282 42.1758 -1.6574 GPRESSAVG: 46967000 6.12795 -25.5865 53.5687 -23.064 -75.2993 41.7745 54.6978 41.2659 -1.30229 TIMING: 46967000 CPU: 80208.2, 0.00963158/step Wall: 80208.2, 0.00963158/step, 8.11461 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46967000 1878.0922 10334.1427 6872.9787 96.9392 -81751.9849 794.9930 0.0000 0.0000 24529.7224 -37245.1167 311.7269 -61774.8391 -37070.4751 308.6760 97.0155 118.3392 350353.8939 -24.0871 -23.4912 LDB: ============= START OF LOAD BALANCING ============== 80213.3 LDB: ============== END OF LOAD BALANCING =============== 80213.3 LDB: =============== DONE WITH MIGRATION ================ 80213.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80213.7 LDB: Largest compute 132 load 0.044327 is 13.5% of average load 0.328817 LDB: Average compute 0.012462 is 3.8% of average load 0.328817 LDB: TIME 80213.7 LOAD: AVG 0.328817 MAX 0.349866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80213.7 LOAD: AVG 0.328817 MAX 0.349866 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80213.7 LOAD: AVG 0.328817 MAX 0.34682 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80213.7 LDB: =============== DONE WITH MIGRATION ================ 80213.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46967500 74.4295 54.0952 -397.444 54.0952 245.225 -128.033 -397.444 -128.033 -345.397 GPRESSURE: 46967500 35.7629 89.3755 -505.935 91.9733 166.446 -98.1515 -139.587 -100.909 -167.263 PRESSAVG: 46967500 53.678 2.42585 -5.31608 2.42585 -79.2232 17.3157 -5.31608 17.3157 -2.39884 GPRESSAVG: 46967500 51.8212 2.77618 -6.84215 3.06372 -78.8391 17.5718 -4.31218 19.8103 -2.83531 TIMING: 46967500 CPU: 80213.1, 0.00962647/step Wall: 80213.1, 0.00962647/step, 8.10896 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46967500 1940.9772 10536.6289 6887.3507 84.5276 -81497.9666 533.9318 0.0000 0.0000 24442.6566 -37071.8938 310.6205 -61514.5504 -36890.0655 309.6076 -8.5808 11.6487 350562.9865 -9.3147 -9.9511 PRESSURE: 46968000 -187.764 120.352 139.457 120.352 -9.56413 61.5466 139.457 61.5466 680.409 GPRESSURE: 46968000 -150.598 -59.3777 162.54 71.0962 86.0984 71.0486 160.539 129.132 633.765 PRESSAVG: 46968000 2.85852 -19.786 -3.01113 -19.786 -31.9156 31.2245 -3.01113 31.2245 9.38054 GPRESSAVG: 46968000 3.72631 -19.8441 -2.3063 -19.5894 -31.4845 31.7297 -4.93886 32.3925 10.0707 TIMING: 46968000 CPU: 80217.9, 0.00965769/step Wall: 80217.9, 0.00965769/step, 8.13392 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46968000 1898.3506 10451.5970 6939.6136 82.8402 -81342.2843 580.1821 0.0000 0.0000 24266.2863 -37123.4145 308.3791 -61389.7007 -36945.9796 310.3883 161.0272 189.7550 351008.4010 -6.5588 -5.8958 PRESSURE: 46968500 471.853 54.5011 146.358 54.5011 -316.016 431.575 146.358 431.575 -636.047 GPRESSURE: 46968500 367.166 38.9877 107.374 29.8507 -72.0092 364.277 287.484 390.904 -609.298 PRESSAVG: 46968500 32.5189 5.32539 39.4313 5.32539 -14.8146 23.7641 39.4313 23.7641 -2.47776 GPRESSAVG: 46968500 34.0661 3.48352 40.285 5.69156 -13.5671 22.9664 41.5421 23.7078 -2.94006 TIMING: 46968500 CPU: 80222.7, 0.00963649/step Wall: 80222.7, 0.00963649/step, 8.11473 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46968500 1909.7314 10327.5364 6904.6821 81.3635 -81646.0999 623.6463 0.0000 0.0000 24486.0551 -37313.0851 311.1720 -61799.1402 -37128.8477 309.6116 -160.0701 -104.7137 349422.0266 5.0755 5.8530 LDB: ============= START OF LOAD BALANCING ============== 80228.8 LDB: ============== END OF LOAD BALANCING =============== 80228.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80228.8 LDB: ============= START OF LOAD BALANCING ============== 80229.1 LDB: Largest compute 98 load 0.047559 is 14.5% of average load 0.328695 LDB: Average compute 0.012432 is 3.8% of average load 0.328695 LDB: TIME 80229.1 LOAD: AVG 0.328695 MAX 0.353223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80229.1 LOAD: AVG 0.328695 MAX 0.353223 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80229.1 LOAD: AVG 0.328695 MAX 0.347861 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80229.1 LDB: =============== DONE WITH MIGRATION ================ 80229.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46969000 41.4196 94.0239 63.6652 94.0239 15.6025 -17.056 63.6652 -17.056 -333.368 GPRESSURE: 46969000 -40.6427 43.7679 -25.0061 -17.4252 76.7573 9.6679 167.278 -36.4626 -332.186 PRESSAVG: 46969000 46.8012 -38.0627 65.3697 -38.0627 -21.5187 53.9211 65.3697 53.9211 -1.04072 GPRESSAVG: 46969000 47.0819 -40.4501 65.473 -37.9077 -21.8335 54.7043 63.3185 56.5621 -1.81577 TIMING: 46969000 CPU: 80227.5, 0.00966785/step Wall: 80227.5, 0.00966785/step, 8.13979 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46969000 1915.1534 10621.8281 6944.3769 77.1281 -81445.0918 568.3191 0.0000 0.0000 24405.2123 -36913.0740 310.1446 -61318.2863 -36730.3252 309.9254 -92.1153 -98.6906 351168.2168 8.0806 7.8109 PRESSURE: 46969500 -215.873 -139.12 -385.811 -139.12 230.577 160.159 -385.811 160.159 -99.9092 GPRESSURE: 46969500 18.9853 -66.4779 -468.875 -29.585 190.236 133.307 -218.899 230.869 -169.072 PRESSAVG: 46969500 -1.94661 35.7004 -9.45463 35.7004 -8.79146 47.0429 -9.45463 47.0429 24.8021 GPRESSAVG: 46969500 -2.86958 39.0292 -10.04 32.8754 -9.76025 48.2901 -7.5339 46.2639 24.3679 TIMING: 46969500 CPU: 80232.4, 0.00972588/step Wall: 80232.4, 0.00972588/step, 8.1873 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46969500 1915.8128 10356.8366 6905.6025 106.1259 -81592.4927 768.4281 0.0000 0.0000 24468.5271 -37071.1596 310.9492 -61539.6867 -36892.8798 310.5249 -28.4016 13.3830 350341.0004 4.6880 3.9127 PRESSURE: 46970000 -541.705 -81.1778 -13.1379 -81.1778 -18.5656 -455.044 -13.1379 -455.044 15.2295 GPRESSURE: 46970000 -569.198 23.9614 -97.6503 83.8945 15.0035 -365.047 -120.32 -305.375 83.366 PRESSAVG: 46970000 -24.6353 24.2489 13.5766 24.2489 -2.21626 62.7093 13.5766 62.7093 -13.2221 GPRESSAVG: 46970000 -25.2845 23.5329 14.4372 24.3607 -3.17973 61.601 14.1987 62.3722 -12.7082 TIMING: 46970000 CPU: 80237.2, 0.00968721/step Wall: 80237.2, 0.00968721/step, 8.1534 hours remaining, 3951.871094 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: 46970000 1872.8425 10395.5807 6941.5903 88.7456 -81690.8142 686.1373 0.0000 0.0000 24395.2143 -37310.7036 310.0176 -61705.9179 -37131.7238 309.3736 -181.6804 -156.9429 350829.5186 -13.3579 -13.7241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46970000 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: 46970500 -7.64286 -156.411 134.598 -156.411 -401.628 101.315 134.598 101.315 -289.685 GPRESSURE: 46970500 -60.6209 -66.2264 124.638 35.1217 -424.056 71.9723 39.0222 228.89 -199.615 PRESSAVG: 46970500 47.4166 74.2388 -30.283 74.2388 -47.7163 38.8235 -30.283 38.8235 20.9658 GPRESSAVG: 46970500 48.2421 74.3758 -32.6474 74.8786 -47.6809 39.5936 -31.0484 39.0953 19.4076 TIMING: 46970500 CPU: 80242.1, 0.0097952/step Wall: 80242.1, 0.0097952/step, 8.24293 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46970500 1874.2343 10549.5663 6918.5044 93.7743 -81625.7139 637.8557 0.0000 0.0000 24346.5132 -37205.2658 309.3987 -61551.7790 -37040.6385 309.6039 -232.9852 -228.0973 350113.1932 6.8887 6.6563 LDB: ============= START OF LOAD BALANCING ============== 80244.3 LDB: ============== END OF LOAD BALANCING =============== 80244.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80244.3 LDB: ============= START OF LOAD BALANCING ============== 80244.7 LDB: Largest compute 98 load 0.047728 is 14.5% of average load 0.329737 LDB: Average compute 0.012477 is 3.8% of average load 0.329737 LDB: TIME 80244.7 LOAD: AVG 0.329737 MAX 0.361256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80244.7 LOAD: AVG 0.329737 MAX 0.361256 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80244.7 LOAD: AVG 0.329737 MAX 0.348718 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80244.7 LDB: =============== DONE WITH MIGRATION ================ 80244.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46971000 -390.268 -258.428 397.066 -258.428 31.2137 162.45 397.066 162.45 85.7113 GPRESSURE: 46971000 -388.853 -238.689 339.308 -205.754 70.3788 230.559 180.919 256.08 104.106 PRESSAVG: 46971000 45.1585 44.7219 -20.72 44.7219 -67.973 -17.3761 -20.72 -17.3761 -17.6131 GPRESSAVG: 46971000 45.9655 44.6312 -18.3146 43.5151 -67.2884 -17.1069 -18.8838 -22.1793 -17.2966 TIMING: 46971000 CPU: 80247, 0.0096217/step Wall: 80247, 0.0096217/step, 8.09559 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46971000 1864.8458 10231.9803 7007.9259 79.1702 -81552.0418 664.5442 0.0000 0.0000 24327.0667 -37376.5088 309.1515 -61703.5755 -37191.4392 308.8677 -91.1144 -71.4558 350207.5699 -13.4759 -12.8732 PRESSURE: 46971500 307.764 -415.299 54.6297 -415.299 -70.2286 25.8171 54.6297 25.8171 -177.235 GPRESSURE: 46971500 313.47 -296.283 -4.97402 -503.417 -38.6272 -42.5212 -139.91 49.643 -33.9171 PRESSAVG: 46971500 15.8864 69.2629 6.01526 69.2629 0.218402 29.371 6.01526 29.371 10.1789 GPRESSAVG: 46971500 15.3866 70.2834 4.65107 69.2265 0.841979 31.3757 8.23387 28.6453 11.3112 TIMING: 46971500 CPU: 80251.8, 0.0096435/step Wall: 80251.8, 0.0096435/step, 8.1126 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46971500 1917.8754 10299.3185 7005.8976 82.0002 -81559.6150 630.9434 0.0000 0.0000 24408.3743 -37215.2057 310.1848 -61623.5800 -37033.7376 308.9688 20.1002 80.3085 349622.5093 8.7612 9.1799 PRESSURE: 46972000 203.325 590.917 -9.89415 590.917 141.109 328.183 -9.89415 328.183 -46.8647 GPRESSURE: 46972000 232.425 566.559 14.649 484.404 314.589 324.846 119.963 208.212 -142.937 PRESSAVG: 46972000 -15.8581 -63.2224 -27.4927 -63.2224 43.4967 -25.7369 -27.4927 -25.7369 8.6824 GPRESSAVG: 46972000 -15.4615 -63.0122 -26.7057 -64.1795 45.6495 -26.9225 -29.5503 -23.8125 6.32095 TIMING: 46972000 CPU: 80256.6, 0.00967549/step Wall: 80256.6, 0.00967549/step, 8.13816 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46972000 1950.8147 10445.9485 6886.2349 83.8997 -81404.4196 440.7457 0.0000 0.0000 24493.7382 -37103.0380 311.2696 -61596.7762 -36920.2275 310.2755 99.1897 134.6924 349524.1391 12.1070 12.1696 LDB: ============= START OF LOAD BALANCING ============== 80259.8 LDB: ============== END OF LOAD BALANCING =============== 80259.8 LDB: =============== DONE WITH MIGRATION ================ 80259.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80260.2 LDB: Largest compute 98 load 0.045045 is 13.6% of average load 0.330103 LDB: Average compute 0.012497 is 3.8% of average load 0.330103 LDB: TIME 80260.2 LOAD: AVG 0.330103 MAX 0.356372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80260.2 LOAD: AVG 0.330103 MAX 0.356372 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80260.2 LOAD: AVG 0.330103 MAX 0.349634 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80260.2 LDB: =============== DONE WITH MIGRATION ================ 80260.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46972500 -170.641 62.5966 -175.458 62.5966 363.879 115.516 -175.458 115.516 549.301 GPRESSURE: 46972500 -192.794 191.404 -279.969 34.0306 424.473 75.1976 -53.5385 61.6412 561.258 PRESSAVG: 46972500 53.0379 19.5421 18.7318 19.5421 -55.424 43.5184 18.7318 43.5184 -8.67855 GPRESSAVG: 46972500 53.1601 20.0802 18.4161 21.5511 -54.8576 45.4063 19.9814 42.5932 -9.29893 TIMING: 46972500 CPU: 80261.5, 0.00971204/step Wall: 80261.5, 0.00971204/step, 8.16755 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46972500 1915.5386 10459.8658 6974.6467 86.7696 -81691.7481 687.4241 0.0000 0.0000 24433.7613 -37133.7422 310.5074 -61567.5035 -36959.0171 310.8417 247.5128 264.3119 349719.2084 -3.6882 -3.6655 PRESSURE: 46973000 -139.119 77.5759 9.41419 77.5759 -399.695 -233.062 9.41419 -233.062 371.517 GPRESSURE: 46973000 -53.8554 -84.6327 14.8754 81.0941 -405.446 -286.718 49.1111 -161.364 385.587 PRESSAVG: 46973000 41.2725 -10.2326 -46.8031 -10.2326 -41.5068 43.5543 -46.8031 43.5543 23.6248 GPRESSAVG: 46973000 42.0154 -9.92877 -45.1941 -11.6594 -42.1515 42.2665 -47.3107 46.4722 22.6588 TIMING: 46973000 CPU: 80266.3, 0.00966728/step Wall: 80266.3, 0.00966728/step, 8.12857 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46973000 1819.9729 10501.7137 6927.8509 87.2784 -81405.8487 478.6753 0.0000 0.0000 24315.8003 -37274.5570 309.0084 -61590.3574 -37100.2111 309.4399 -55.7659 -24.5717 349816.6302 7.7968 7.5076 PRESSURE: 46973500 -300.858 382.273 57.5789 382.273 -407.659 179.673 57.5789 179.673 -358.626 GPRESSURE: 46973500 -367.24 358.378 107.357 266.641 -363.638 244.329 150.831 62.5031 -258.094 PRESSAVG: 46973500 24.0971 14.4876 -30.2315 14.4876 11.4705 -25.6879 -30.2315 -25.6879 -16.4718 GPRESSAVG: 46973500 24.1933 14.0884 -31.1403 14.3302 12.6681 -25.6152 -29.9618 -28.5999 -17.202 TIMING: 46973500 CPU: 80271.1, 0.00965076/step Wall: 80271.1, 0.00965076/step, 8.11334 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46973500 1918.5381 10506.8267 6919.6178 82.8860 -81652.4146 640.5981 0.0000 0.0000 24331.6151 -37252.3328 309.2093 -61583.9479 -37077.1463 309.0160 -355.7144 -329.6575 351363.4817 6.3652 6.5531 LDB: ============= START OF LOAD BALANCING ============== 80275.3 LDB: ============== END OF LOAD BALANCING =============== 80275.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80275.3 LDB: ============= START OF LOAD BALANCING ============== 80275.7 LDB: Largest compute 98 load 0.045468 is 13.8% of average load 0.329979 LDB: Average compute 0.012498 is 3.8% of average load 0.329979 LDB: TIME 80275.7 LOAD: AVG 0.329979 MAX 0.358203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80275.7 LOAD: AVG 0.329979 MAX 0.358203 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80275.7 LOAD: AVG 0.329979 MAX 0.349494 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80275.7 LDB: =============== DONE WITH MIGRATION ================ 80275.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46974000 -6.87295 -56.7083 -202.166 -56.7083 203.843 -538.465 -202.166 -538.465 376.539 GPRESSURE: 46974000 -103.599 -145.155 -77.2827 25.2575 294.25 -433.622 -201.754 -391.908 451.821 PRESSAVG: 46974000 -7.80053 -21.9314 21.3236 -21.9314 17.3606 20.7595 21.3236 20.7595 31.863 GPRESSAVG: 46974000 -7.27908 -21.7843 23.3292 -21.9682 17.4496 21.0759 20.0678 22.1855 31.4723 TIMING: 46974000 CPU: 80276, 0.0096955/step Wall: 80276, 0.0096955/step, 8.1496 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46974000 1825.9908 10445.3527 6922.0073 100.6464 -81627.3179 481.8652 0.0000 0.0000 24313.4043 -37538.0512 308.9779 -61851.4556 -37353.5884 308.8269 191.1695 214.1573 349477.6441 13.8077 13.8809 PRESSURE: 46974500 -194.045 231.452 -209.38 231.452 -532.27 -115.64 -209.38 -115.64 -474.004 GPRESSURE: 46974500 -203.206 117.495 -162.14 140.736 -485.233 74.2683 -13.7166 -170.313 -463.216 PRESSAVG: 46974500 -3.42882 7.65676 31.293 7.65676 -8.19072 18.2493 31.293 18.2493 -14.8508 GPRESSAVG: 46974500 -2.9144 6.53187 29.3415 7.6865 -7.72518 17.6764 31.9568 17.907 -14.7397 TIMING: 46974500 CPU: 80280.8, 0.00965785/step Wall: 80280.8, 0.00965785/step, 8.11662 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46974500 1914.1953 10351.0873 6947.7671 86.6663 -81328.8379 470.4341 0.0000 0.0000 24404.1532 -37154.5347 310.1312 -61558.6879 -36972.0843 307.8025 -400.1063 -383.8850 350662.0781 -8.8235 -8.4598 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 213.667 127.385 268.809 127.385 100.799 5.30829 268.809 5.30829 393.458 GPRESSURE: 46975000 257.509 191.458 278.011 85.6499 186.424 72.3152 219.104 -166.682 322.481 PRESSAVG: 46975000 18.0808 -1.32664 50.1831 -1.32664 10.3928 -45.8987 50.1831 -45.8987 -18.7666 GPRESSAVG: 46975000 17.2857 -0.658633 50.8565 -1.35789 11.2061 -46.0591 50.0096 -46.5858 -19.4789 TIMING: 46975000 CPU: 80285.7, 0.00969747/step Wall: 80285.7, 0.00969747/step, 8.14857 hours remaining, 3951.871094 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: 46975000 1861.4180 10321.1740 6982.5658 99.8728 -81633.0539 748.2065 0.0000 0.0000 24328.1715 -37291.6454 309.1656 -61619.8169 -37103.9815 309.1656 235.9746 255.4712 350689.7127 3.2357 3.0043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46975000 LDB: ============= START OF LOAD BALANCING ============== 80290.7 LDB: ============== END OF LOAD BALANCING =============== 80290.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80290.7 LDB: ============= START OF LOAD BALANCING ============== 80291.1 LDB: Largest compute 95 load 0.044672 is 13.5% of average load 0.330269 LDB: Average compute 0.012479 is 3.8% of average load 0.330269 LDB: TIME 80291.1 LOAD: AVG 0.330269 MAX 0.358245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80291.1 LOAD: AVG 0.330269 MAX 0.358245 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80291.1 LOAD: AVG 0.330269 MAX 0.349682 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80291.1 LDB: =============== DONE WITH MIGRATION ================ 80291.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46975500 -536.474 1.4699 -74.0635 1.4699 -170.646 -133.502 -74.0635 -133.502 184.431 GPRESSURE: 46975500 -463.068 -161.192 -180.588 72.1677 -294.163 -229.166 -63.852 -267.271 267.763 PRESSAVG: 46975500 -29.2829 39.9259 46.1006 39.9259 56.0066 -25.8408 46.1006 -25.8408 -20.25 GPRESSAVG: 46975500 -28.3528 40.0238 45.8264 39.8812 57.3545 -26.2594 44.3845 -23.7019 -20.717 TIMING: 46975500 CPU: 80290.5, 0.00967446/step Wall: 80290.5, 0.00967446/step, 8.12789 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46975500 1918.2320 10524.9273 7008.9774 105.3985 -81403.4984 457.9615 0.0000 0.0000 24449.4275 -36938.5742 310.7065 -61388.0017 -36770.3523 310.4849 -174.2297 -163.1561 349509.8135 2.1579 2.7616 PRESSURE: 46976000 3.84713 -220.228 144.532 -220.228 -690.119 -158.98 144.532 -158.98 30.9643 GPRESSURE: 46976000 54.822 -228.314 197.83 -191.485 -616.253 -197.179 -54.4586 -224.686 -67.9282 PRESSAVG: 46976000 -15.7764 8.46464 23.6412 8.46464 16.3637 -51.5052 23.6412 -51.5052 -20.153 GPRESSAVG: 46976000 -15.3811 8.56426 23.1116 8.57327 17.3266 -49.9973 22.801 -50.9879 -21.2414 TIMING: 46976000 CPU: 80295.3, 0.00965856/step Wall: 80295.3, 0.00965856/step, 8.11319 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46976000 1830.4696 10467.3884 6967.5149 99.5639 -81185.6575 325.1478 0.0000 0.0000 24636.2951 -36859.2778 313.0812 -61495.5729 -36680.5934 311.0815 -218.4358 -209.7863 351496.9238 -6.5219 -6.4320 PRESSURE: 46976500 -638.822 51.931 -8.50286 51.931 -355.477 -271.635 -8.50286 -271.635 -43.2723 GPRESSURE: 46976500 -509.649 99.1587 49.9111 103.901 -304.679 -392.369 53.0241 -314.783 -78.2834 PRESSAVG: 46976500 -21.833 36.0542 44.6146 36.0542 5.50623 8.01587 44.6146 8.01587 30.0279 GPRESSAVG: 46976500 -24.4326 35.4304 44.2516 35.7361 5.53063 7.52171 46.4247 11.308 30.8756 TIMING: 46976500 CPU: 80300.1, 0.00964659/step Wall: 80300.1, 0.00964659/step, 8.1018 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46976500 1891.6875 10329.2054 6967.4786 93.6939 -81281.2534 593.5059 0.0000 0.0000 24358.9004 -37046.7818 309.5561 -61405.6821 -36878.3957 310.0630 -345.8569 -297.5372 351704.7264 4.5670 3.9912 LDB: ============= START OF LOAD BALANCING ============== 80306.2 LDB: ============== END OF LOAD BALANCING =============== 80306.2 LDB: =============== DONE WITH MIGRATION ================ 80306.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80306.6 LDB: Largest compute 2612 load 0.047933 is 14.5% of average load 0.330512 LDB: Average compute 0.012461 is 3.8% of average load 0.330512 LDB: TIME 80306.6 LOAD: AVG 0.330512 MAX 0.368469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80306.6 LOAD: AVG 0.330512 MAX 0.368469 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80306.6 LOAD: AVG 0.330512 MAX 0.349926 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80306.6 LDB: =============== DONE WITH MIGRATION ================ 80306.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46977000 291.904 -142.254 -44.3101 -142.254 60.2958 241.213 -44.3101 241.213 298.095 GPRESSURE: 46977000 302.333 -119.17 -43.5001 -118.379 141.499 204.458 -123.688 188.438 236.33 PRESSAVG: 46977000 70.3373 -19.7281 -39.0056 -19.7281 -54.1848 -5.03606 -39.0056 -5.03606 -31.9247 GPRESSAVG: 46977000 71.2134 -20.2795 -41.1954 -18.8086 -53.6324 -4.72634 -38.5824 -5.95705 -32.3581 TIMING: 46977000 CPU: 80305, 0.00962267/step Wall: 80305, 0.00962267/step, 8.08037 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46977000 1928.9054 10514.4358 6960.1070 97.3244 -81609.4539 711.9154 0.0000 0.0000 24404.3212 -36992.4447 310.1333 -61396.7659 -36820.9048 310.6636 216.7648 226.7205 350984.0248 -5.2574 -4.9257 PRESSURE: 46977500 -13.3614 -121.152 59.0456 -121.152 -466.547 6.62409 59.0456 6.62409 311.868 GPRESSURE: 46977500 -31.2696 -2.67826 98.5465 -35.8457 -313.618 -108.185 -172.298 16.9627 248.326 PRESSAVG: 46977500 38.5499 5.74452 14.8445 5.74452 -1.49541 15.2189 14.8445 15.2189 -17.2079 GPRESSAVG: 46977500 40.0906 7.24502 14.1015 4.56961 -0.531879 15.8231 13.6473 14.1026 -18.1204 TIMING: 46977500 CPU: 80309.8, 0.0096529/step Wall: 80309.8, 0.0096529/step, 8.10442 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46977500 1926.2350 10536.0519 6994.9988 89.7536 -81772.3160 621.8424 0.0000 0.0000 24523.8777 -37079.5566 311.6526 -61603.4343 -36903.1040 310.3258 -56.0133 -32.1873 349334.9810 6.6156 7.1461 PRESSURE: 46978000 521.989 -100.621 46.2486 -100.621 508.349 293.973 46.2486 293.973 33.0036 GPRESSURE: 46978000 475.496 -84.9877 -101.624 17.3547 605.073 234.368 -9.41338 224.46 39.3631 PRESSAVG: 46978000 28.321 -7.79918 25.9351 -7.79918 -95.1721 -39.9295 25.9351 -39.9295 13.8574 GPRESSAVG: 46978000 27.5159 -8.92165 27.8287 -8.57317 -93.9554 -40.3348 26.1608 -38.818 13.2917 TIMING: 46978000 CPU: 80314.6, 0.0096608/step Wall: 80314.6, 0.00966081/step, 8.10971 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46978000 1854.4617 10442.4781 6929.1826 97.0849 -81492.6511 602.9507 0.0000 0.0000 24346.4789 -37220.0141 309.3982 -61566.4930 -37048.9257 310.1151 354.4469 373.3106 350417.8777 -17.6646 -17.7159 PRESSURE: 46978500 -312.424 45.3919 -245.157 45.3919 22.212 -251.585 -245.157 -251.585 -46.102 GPRESSURE: 46978500 -315.932 -85.7777 -126.016 94.9873 119.019 -228.853 -155.247 -68.3404 -69.2806 PRESSAVG: 46978500 -24.7641 5.60935 51.2181 5.60935 51.4826 -40.3268 51.2181 -40.3268 2.1512 GPRESSAVG: 46978500 -25.074 7.31292 51.7372 4.99875 51.2444 -40.5828 48.5811 -39.857 2.61173 TIMING: 46978500 CPU: 80319.5, 0.0097052/step Wall: 80319.5, 0.00970519/step, 8.14562 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46978500 1954.2670 10453.8133 6993.5567 86.5675 -81686.7821 819.4828 0.0000 0.0000 24480.2679 -36898.8269 311.0984 -61379.0948 -36720.6800 310.0877 -112.1047 -88.7311 350085.2996 9.6232 9.5941 LDB: ============= START OF LOAD BALANCING ============== 80321.7 LDB: ============== END OF LOAD BALANCING =============== 80321.7 LDB: =============== DONE WITH MIGRATION ================ 80321.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80322 LDB: Largest compute 91 load 0.043191 is 13.1% of average load 0.329952 LDB: Average compute 0.012470 is 3.8% of average load 0.329952 LDB: TIME 80322 LOAD: AVG 0.329952 MAX 0.356719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80322 LOAD: AVG 0.329952 MAX 0.356719 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80322 LOAD: AVG 0.329952 MAX 0.349568 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80322.1 LDB: =============== DONE WITH MIGRATION ================ 80322.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46979000 -244.677 141.926 -64.4595 141.926 306.175 -203.233 -64.4595 -203.233 -178.167 GPRESSURE: 46979000 -228.074 151.799 -11.0989 158.088 326.673 -137.548 -181.181 -351.53 -155.226 PRESSAVG: 46979000 5.4835 -7.11881 10.3749 -7.11881 30.4798 -23.0315 10.3749 -23.0315 15.7642 GPRESSAVG: 46979000 5.67484 -7.34544 11.036 -7.19836 29.1015 -23.8308 10.0286 -22.8698 15.4414 TIMING: 46979000 CPU: 80324.3, 0.00968442/step Wall: 80324.3, 0.00968443/step, 8.12685 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46979000 1867.5667 10489.2904 6939.4494 93.6267 -81489.3888 674.3667 0.0000 0.0000 24470.6454 -36954.4436 310.9761 -61425.0890 -36776.5871 310.6978 -38.8896 -18.8757 349518.2600 17.2425 16.7392 PRESSURE: 46979500 -237.479 -47.1191 100.98 -47.1191 -83.2785 10.5732 100.98 10.5732 21.7317 GPRESSURE: 46979500 -183.211 110.487 184.788 103.665 -125.869 -57.7911 224.065 69.9454 51.4374 PRESSAVG: 46979500 8.90345 26.3442 -24.8133 26.3442 38.1261 -40.5982 -24.8133 -40.5982 -1.60363 GPRESSAVG: 46979500 6.96249 26.6208 -26.2327 29.1488 36.7267 -39.9159 -25.5163 -42.1224 -0.280069 TIMING: 46979500 CPU: 80329.1, 0.0096315/step Wall: 80329.1, 0.0096315/step, 8.0811 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46979500 1942.0258 10347.4248 6937.8601 91.8883 -81364.3884 585.7110 0.0000 0.0000 24439.3596 -37020.1188 310.5786 -61459.4784 -36849.4688 310.3458 -99.6752 -85.8810 351294.6530 15.1420 14.4697 WRITING COORDINATES TO DCD FILE AT STEP 46980000 WRITING COORDINATES TO RESTART FILE AT STEP 46980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46980000 192.001 -36.3878 41.3453 -36.3878 -17.9416 215.43 41.3453 215.43 -131.619 GPRESSURE: 46980000 120.418 112.521 74.4359 -3.5958 -51.1153 172.854 141.397 271.847 14.0776 PRESSAVG: 46980000 -16.9771 12.4796 -0.440266 12.4796 8.54469 -46.0247 -0.440266 -46.0247 26.8889 GPRESSAVG: 46980000 -18.7598 12.9451 -1.30339 12.2802 7.67157 -46.3095 2.52418 -46.7689 27.6593 TIMING: 46980000 CPU: 80334, 0.00968646/step Wall: 80334, 0.00968646/step, 8.12586 hours remaining, 3951.871094 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: 46980000 1931.8840 10371.0946 6982.3407 95.0241 -81490.6186 521.5387 0.0000 0.0000 24334.6350 -37254.1015 309.2477 -61588.7365 -37089.6126 309.8095 14.1469 27.7935 349461.4364 6.1521 5.5237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46980000 LDB: ============= START OF LOAD BALANCING ============== 80337.1 LDB: ============== END OF LOAD BALANCING =============== 80337.1 LDB: =============== DONE WITH MIGRATION ================ 80337.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80337.5 LDB: Largest compute 2632 load 0.042200 is 12.8% of average load 0.330917 LDB: Average compute 0.012500 is 3.8% of average load 0.330917 LDB: TIME 80337.5 LOAD: AVG 0.330917 MAX 0.361686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80337.5 LOAD: AVG 0.330917 MAX 0.361686 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80337.5 LOAD: AVG 0.330917 MAX 0.35028 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80337.5 LDB: =============== DONE WITH MIGRATION ================ 80337.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46980500 263.177 7.83502 93.9767 7.83502 7.65304 -182.466 93.9767 -182.466 197.97 GPRESSURE: 46980500 234.512 -21.2412 3.31327 -95.7413 10.5052 -169.492 82.6647 -34.7745 300.18 PRESSAVG: 46980500 61.7336 20.3566 -13.2027 20.3566 -27.5758 28.4636 -13.2027 28.4636 22.8242 GPRESSAVG: 46980500 61.7194 21.5147 -13.4946 20.4503 -27.253 27.5649 -13.6374 28.0654 23.7419 TIMING: 46980500 CPU: 80338.8, 0.00971171/step Wall: 80338.8, 0.00971171/step, 8.1457 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46980500 1877.4082 10333.6224 6936.6672 85.4393 -81653.6612 689.6446 0.0000 0.0000 24316.8774 -37414.0021 309.0220 -61730.8795 -37242.5167 309.8087 156.2668 181.7323 349797.9952 18.9940 19.4028 PRESSURE: 46981000 -42.2096 -285.313 -414.697 -285.313 373.905 322.753 -414.697 322.753 646.712 GPRESSURE: 46981000 -47.4679 -244.267 -422.401 -56.0125 508.432 241.476 -347.844 276.85 542.91 PRESSAVG: 46981000 -23.8555 -30.2691 92.1621 -30.2691 48.4942 55.9168 92.1621 55.9168 -9.81425 GPRESSAVG: 46981000 -24.2475 -30.8535 91.6902 -30.8984 51.032 55.6979 92.4112 56.3539 -10.6353 TIMING: 46981000 CPU: 80343.7, 0.00967404/step Wall: 80343.7, 0.00967404/step, 8.11276 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46981000 1878.5686 10427.9159 6950.1455 88.0759 -81202.5243 425.9031 0.0000 0.0000 24091.3610 -37340.5543 306.1562 -61431.9153 -37163.2946 308.8482 326.1358 334.6247 350648.0198 4.9415 5.3831 PRESSURE: 46981500 57.1865 56.9009 -99.3156 56.9009 -398.237 71.4292 -99.3156 71.4292 34.6856 GPRESSURE: 46981500 117.227 -84.3922 -88.7857 25.0068 -260.203 113.456 -156.863 -126.775 -135.594 PRESSAVG: 46981500 -17.0589 16.0252 23.0912 16.0252 56.7204 62.6032 23.0912 62.6032 -22.4911 GPRESSAVG: 46981500 -18.5954 14.9849 22.931 16.9067 56.5059 61.989 21.012 59.8915 -23.555 TIMING: 46981500 CPU: 80348.5, 0.00970853/step Wall: 80348.5, 0.00970853/step, 8.14034 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46981500 1925.1267 10452.8454 6958.3499 82.4838 -81225.0553 527.8827 0.0000 0.0000 24523.6628 -36754.7041 311.6499 -61278.3669 -36576.1022 310.4148 -102.1217 -92.8568 350627.2954 5.7234 4.7852 LDB: ============= START OF LOAD BALANCING ============== 80352.6 LDB: ============== END OF LOAD BALANCING =============== 80352.6 LDB: =============== DONE WITH MIGRATION ================ 80352.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80353 LDB: Largest compute 2619 load 0.042290 is 12.9% of average load 0.328870 LDB: Average compute 0.012437 is 3.8% of average load 0.328870 LDB: TIME 80353 LOAD: AVG 0.32887 MAX 0.358232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80353 LOAD: AVG 0.32887 MAX 0.358232 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80353 LOAD: AVG 0.32887 MAX 0.348041 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80353 LDB: =============== DONE WITH MIGRATION ================ 80353 Info: useSync: 1 useProxySync: 0 PRESSURE: 46982000 90.5662 55.7366 345.909 55.7366 -387.03 27.2126 345.909 27.2126 5.99753 GPRESSURE: 46982000 6.77744 -0.949317 279.755 157.681 -189.19 180.739 257.382 -193.831 -15.1836 PRESSAVG: 46982000 -56.7599 64.21 7.72883 64.21 30.3724 -4.03295 7.72883 -4.03295 -1.04071 GPRESSAVG: 46982000 -57.4781 65.0803 7.52755 62.8899 33.1016 -3.34252 7.83887 -2.48271 -2.63197 TIMING: 46982000 CPU: 80353.4, 0.00967786/step Wall: 80353.4, 0.00967786/step, 8.11327 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46982000 1930.9393 10584.6725 6997.3418 95.0874 -81140.2299 497.0100 0.0000 0.0000 24433.5527 -36601.6262 310.5048 -61035.1789 -36425.3680 312.4383 -96.8221 -65.8654 352037.3128 -9.1427 -9.0028 PRESSURE: 46982500 -163.98 -438.287 -144.275 -438.287 285.955 121.78 -144.275 121.78 -998.691 GPRESSURE: 46982500 -201.335 -447.836 -174.674 -525.339 259.368 -3.68668 -276.814 -35.2698 -905.525 PRESSAVG: 46982500 -65.719 -25.9476 10.2686 -25.9476 40.2012 -27.8924 10.2686 -27.8924 22.127 GPRESSAVG: 46982500 -65.2463 -27.2034 10.6688 -25.1467 40.8731 -27.8652 11.1331 -26.2549 20.9313 TIMING: 46982500 CPU: 80358.2, 0.00965433/step Wall: 80358.2, 0.00965433/step, 8.09221 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46982500 1939.0130 10508.8804 7027.3918 88.4095 -81171.8610 517.7449 0.0000 0.0000 24493.6053 -36596.8161 311.2679 -61090.4214 -36420.8438 311.8397 -292.2385 -282.4974 352213.7104 -1.1303 -1.1473 PRESSURE: 46983000 -405.753 -18.8736 -119.722 -18.8736 -36.5134 -18.2335 -119.722 -18.2335 284.273 GPRESSURE: 46983000 -356.906 -38.4901 -30.8123 -68.9269 36.0301 -4.06206 24.4884 -188.335 328.916 PRESSAVG: 46983000 -112.853 -21.1221 21.0356 -21.1221 18.5377 5.49028 21.0356 5.49028 5.41257 GPRESSAVG: 46983000 -111.176 -20.0196 20.3607 -22.6673 19.4961 4.91135 20.7405 6.2366 5.84548 TIMING: 46983000 CPU: 80363, 0.00962834/step Wall: 80363, 0.00962834/step, 8.06909 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46983000 1894.0862 10472.5074 6983.0550 94.9834 -81614.7454 777.1771 0.0000 0.0000 24549.3628 -36843.5735 311.9765 -61392.9364 -36666.1755 311.1277 -52.6645 2.6799 350717.0295 -29.6342 -28.6116 LDB: ============= START OF LOAD BALANCING ============== 80368.1 LDB: ============== END OF LOAD BALANCING =============== 80368.1 LDB: =============== DONE WITH MIGRATION ================ 80368.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80368.5 LDB: Largest compute 2527 load 0.047596 is 14.5% of average load 0.328603 LDB: Average compute 0.012401 is 3.8% of average load 0.328603 LDB: TIME 80368.5 LOAD: AVG 0.328603 MAX 0.351583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80368.5 LOAD: AVG 0.328603 MAX 0.351583 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80368.5 LOAD: AVG 0.328603 MAX 0.347641 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80368.5 LDB: =============== DONE WITH MIGRATION ================ 80368.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46983500 -426.759 -268.217 -117.49 -268.217 63.6754 84.7859 -117.49 84.7859 333.723 GPRESSURE: 46983500 -245.511 -185.086 -209.045 -254.792 -37.3506 -43.9018 -14.3476 -1.54693 297.57 PRESSAVG: 46983500 -18.0515 -31.0638 27.0782 -31.0638 7.00171 -14.3016 27.0782 -14.3016 -5.10723 GPRESSAVG: 46983500 -16.6736 -29.7116 27.3187 -31.0134 8.77422 -15.5954 27.3257 -13.8158 -3.2954 TIMING: 46983500 CPU: 80367.8, 0.00969879/step Wall: 80367.8, 0.00969879/step, 8.12678 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46983500 1893.4193 10511.5516 6932.6835 93.9604 -81677.9192 842.4904 0.0000 0.0000 24440.6702 -36963.1439 310.5952 -61403.8142 -36775.8408 311.2018 -9.7870 4.9029 352320.6359 -5.3857 -3.7316 PRESSURE: 46984000 168.78 -168.746 341.771 -168.746 -485.724 58.2729 341.771 58.2729 -172.913 GPRESSURE: 46984000 210.051 -44.6594 309.238 -190.783 -542.656 173.437 219.351 178.437 -87.7345 PRESSAVG: 46984000 27.3905 8.03154 60.3898 8.03154 -23.8108 9.48522 60.3898 9.48522 -2.69943 GPRESSAVG: 46984000 27.227 6.53217 59.4318 8.12304 -22.3057 10.3451 61.3821 9.78818 -1.84188 TIMING: 46984000 CPU: 80372.7, 0.00966341/step Wall: 80372.7, 0.00966341/step, 8.09579 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46984000 1889.2910 10474.0654 6976.8533 91.0651 -81572.8660 723.4851 0.0000 0.0000 24302.6861 -37115.4200 308.8417 -61418.1061 -36941.1411 309.9247 -163.2856 -140.1132 351449.4979 0.2934 1.0265 PRESSURE: 46984500 -35.3786 -45.2582 -200.582 -45.2582 -1006.87 -19.2062 -200.582 -19.2062 170.864 GPRESSURE: 46984500 -53.1684 -188.305 -234.793 -125.063 -951.626 -42.8328 -97.4307 209.497 171.651 PRESSAVG: 46984500 -30.4125 2.29204 -12.516 2.29204 31.4157 -74.1144 -12.516 -74.1144 -34.8085 GPRESSAVG: 46984500 -29.8991 0.533788 -10.703 1.4422 31.1916 -73.8994 -13.0054 -74.5931 -36.7916 TIMING: 46984500 CPU: 80377.5, 0.00967451/step Wall: 80377.5, 0.00967451/step, 8.10375 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46984500 1936.5363 10416.4995 6952.8825 93.2306 -81157.6522 460.0180 0.0000 0.0000 24562.3781 -36736.1072 312.1419 -61298.4853 -36552.9017 309.8885 -290.4598 -277.7144 351964.6893 -11.2684 -11.8330 LDB: ============= START OF LOAD BALANCING ============== 80383.6 LDB: ============== END OF LOAD BALANCING =============== 80383.6 LDB: =============== DONE WITH MIGRATION ================ 80383.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80384 LDB: Largest compute 132 load 0.042030 is 12.7% of average load 0.330400 LDB: Average compute 0.012467 is 3.8% of average load 0.330400 LDB: TIME 80384 LOAD: AVG 0.3304 MAX 0.353868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80384 LOAD: AVG 0.3304 MAX 0.353868 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80384 LOAD: AVG 0.3304 MAX 0.349848 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80384 LDB: =============== DONE WITH MIGRATION ================ 80384 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46985000 WRITING COORDINATES TO RESTART FILE AT STEP 46985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46985000 115.177 415.576 8.35449 415.576 -257.351 125.946 8.35449 125.946 -422.812 GPRESSURE: 46985000 43.8795 370.479 -14.4951 340.597 -276.383 74.1845 -14.5227 276.881 -303.703 PRESSAVG: 46985000 20.7021 -39.542 29.1408 -39.542 -18.4068 -30.5172 29.1408 -30.5172 9.61021 GPRESSAVG: 46985000 20.9015 -40.646 27.6382 -38.9181 -19.3888 -29.1256 30.8833 -30.7741 10.2292 TIMING: 46985000 CPU: 80382.4, 0.00972139/step Wall: 80382.4, 0.00972139/step, 8.14167 hours remaining, 3951.871094 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: 46985000 1955.9937 10424.4498 6912.2618 88.2740 -81289.2954 591.2744 0.0000 0.0000 24371.7326 -36945.3092 309.7191 -61317.0418 -36772.5320 311.4576 -188.3290 -178.7353 351967.9138 3.9685 3.9140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46985000 PRESSURE: 46985500 -439.032 -293.765 -76.0018 -293.765 -618.731 -75.1599 -76.0018 -75.1599 -175.544 GPRESSURE: 46985500 -253.556 -104.308 39.8267 -288.153 -563.31 18.6347 -3.60271 -67.4578 -344.072 PRESSAVG: 46985500 55.7565 -3.68494 22.7318 -3.68494 -9.33642 26.8792 22.7318 26.8792 -6.72021 GPRESSAVG: 46985500 54.3685 -4.18542 24.3491 -3.5911 -8.59399 27.1774 21.7428 26.3644 -8.03546 TIMING: 46985500 CPU: 80387.2, 0.00966782/step Wall: 80387.2, 0.00966782/step, 8.09546 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46985500 1884.0302 10464.5442 6963.3621 90.5614 -81678.2101 653.2677 0.0000 0.0000 24477.8088 -37144.6357 311.0672 -61622.4445 -36968.6771 310.8383 -411.1022 -386.9793 351353.5622 13.2333 12.5797 PRESSURE: 46986000 102.278 -38.7412 -187.728 -38.7412 -37.1315 -196.426 -187.728 -196.426 -51.8568 GPRESSURE: 46986000 71.799 -31.5183 -127.738 -114.995 -73.5003 -106.124 -119.949 -292.989 100.232 PRESSAVG: 46986000 94.2475 -27.1174 20.7196 -27.1174 -36.1835 20.4717 20.7196 20.4717 -26.3347 GPRESSAVG: 46986000 94.8924 -25.6242 19.7007 -27.1259 -37.1728 18.5526 22.1344 19.4562 -27.0843 TIMING: 46986000 CPU: 80392.1, 0.00972297/step Wall: 80392.1, 0.00972297/step, 8.14029 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46986000 1886.5089 10545.4136 6905.4330 103.1057 -81674.6452 792.8843 0.0000 0.0000 24208.2829 -37233.0167 307.6420 -61441.2996 -37062.8387 309.0764 4.4299 32.8434 350361.0026 10.5764 10.2118 PRESSURE: 46986500 -167.158 -0.113448 146.779 -0.113449 250.351 395.405 146.779 395.405 -602.228 GPRESSURE: 46986500 -178.629 23.7324 -36.4972 -111.885 357.668 376.968 154.549 368.373 -692.715 PRESSAVG: 46986500 6.78766 -13.8246 4.18151 -13.8246 -30.7978 -19.5943 4.18151 -19.5943 -35.6989 GPRESSAVG: 46986500 8.22774 -12.3931 4.05888 -13.8293 -32.7852 -20.0283 5.20874 -18.611 -37.2547 TIMING: 46986500 CPU: 80396.9, 0.00964936/step Wall: 80396.9, 0.00964936/step, 8.07732 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46986500 1897.4606 10405.9684 6961.8376 83.0385 -81546.5800 558.8999 0.0000 0.0000 24527.3180 -37112.0571 311.6963 -61639.3751 -36927.0588 310.0328 -173.0119 -171.2251 350364.4432 -19.9030 -20.6040 LDB: ============= START OF LOAD BALANCING ============== 80399.1 LDB: ============== END OF LOAD BALANCING =============== 80399.1 LDB: =============== DONE WITH MIGRATION ================ 80399.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80399.5 LDB: Largest compute 2527 load 0.043847 is 13.3% of average load 0.329938 LDB: Average compute 0.012467 is 3.8% of average load 0.329938 LDB: TIME 80399.5 LOAD: AVG 0.329938 MAX 0.352125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80399.5 LOAD: AVG 0.329938 MAX 0.352125 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80399.5 LOAD: AVG 0.329938 MAX 0.348771 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80399.5 LDB: =============== DONE WITH MIGRATION ================ 80399.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46987000 224.521 -204.465 50.482 -204.465 325.627 207.473 50.482 207.473 164.061 GPRESSURE: 46987000 247.075 -34.6776 -47.4626 -88.9244 348.599 316.998 7.18999 -11.6824 131.032 PRESSAVG: 46987000 -49.974 1.70958 -43.5957 1.70958 36.9093 19.9547 -43.5957 19.9547 3.50899 GPRESSAVG: 46987000 -50.0365 2.90733 -41.0428 0.944976 36.5232 19.2865 -43.1279 20.0076 5.39731 TIMING: 46987000 CPU: 80401.7, 0.00970003/step Wall: 80401.7, 0.00970003/step, 8.11838 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46987000 1907.7882 10484.0451 6927.8605 86.4229 -81781.9400 839.9885 0.0000 0.0000 24251.2067 -37284.6280 308.1875 -61535.8347 -37108.5281 309.0306 238.0698 242.2352 351446.1378 -3.1852 -2.7053 PRESSURE: 46987500 -15.7962 -1.57585 -147.288 -1.57585 -222.4 34.0287 -147.288 34.0287 381.425 GPRESSURE: 46987500 162.95 -74.3292 9.85965 -107.297 -195.291 37.9742 -113.962 -29.7618 217.964 PRESSAVG: 46987500 6.77913 27.7857 1.92879 27.7857 22.6049 56.4053 1.92879 56.4053 4.02062 GPRESSAVG: 46987500 5.74591 27.6297 2.37831 28.1942 24.0594 55.6852 2.42056 58.3729 3.7931 TIMING: 46987500 CPU: 80406.6, 0.00965395/step Wall: 80406.6, 0.00965395/step, 8.07848 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46987500 1922.8665 10512.4132 6930.5886 84.2743 -81475.9818 775.3729 0.0000 0.0000 24307.6921 -36942.7742 308.9053 -61250.4662 -36765.1153 309.6253 47.7431 61.8743 350597.1343 11.1349 11.1995 PRESSURE: 46988000 -119.888 -74.8678 258.169 -74.8678 460.57 447.24 258.169 447.24 452.644 GPRESSURE: 46988000 -198.137 54.778 180.323 -211.842 558.082 504.981 182.776 378.137 475.497 PRESSAVG: 46988000 12.3826 -3.12543 -31.0618 -3.12543 29.721 65.2119 -31.0618 65.2119 -15.1401 GPRESSAVG: 46988000 11.0249 -0.0808586 -32.3388 -3.39336 29.0754 63.6577 -31.5648 64.636 -14.1487 TIMING: 46988000 CPU: 80411.4, 0.00958964/step Wall: 80411.4, 0.00958964/step, 8.02333 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46988000 1864.1205 10498.7445 6911.8275 94.7621 -81432.6643 697.8673 0.0000 0.0000 24444.3416 -36921.0009 310.6419 -61365.3425 -36730.7821 311.1548 264.4417 278.4808 349982.2650 8.9878 8.6506 LDB: ============= START OF LOAD BALANCING ============== 80414.5 LDB: ============== END OF LOAD BALANCING =============== 80414.5 LDB: =============== DONE WITH MIGRATION ================ 80414.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80414.9 LDB: Largest compute 760 load 0.041908 is 12.7% of average load 0.330328 LDB: Average compute 0.012449 is 3.8% of average load 0.330328 LDB: TIME 80414.9 LOAD: AVG 0.330328 MAX 0.359517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80414.9 LOAD: AVG 0.330328 MAX 0.359517 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80414.9 LOAD: AVG 0.330328 MAX 0.349587 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80414.9 LDB: =============== DONE WITH MIGRATION ================ 80414.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46988500 -965.661 -114.723 -64.0794 -114.723 -551.355 168.703 -64.0794 168.703 -281.422 GPRESSURE: 46988500 -859.155 -229.191 68.3837 -438.689 -590.12 128.9 30.8658 187.952 -314.546 PRESSAVG: 46988500 67.0322 -56.4788 34.1656 -56.4788 10.6715 6.42949 34.1656 6.42949 -27.2887 GPRESSAVG: 46988500 67.4282 -56.9247 35.0198 -58.1101 10.5928 5.9406 34.7477 7.44997 -28.4754 TIMING: 46988500 CPU: 80416.2, 0.0096851/step Wall: 80416.2, 0.0096851/step, 8.10185 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46988500 1901.3686 10517.6222 6960.3411 90.6593 -80986.7316 197.3110 0.0000 0.0000 24487.2117 -36832.2178 311.1867 -61319.4294 -36657.2316 311.0580 -599.4794 -587.9402 350449.5965 16.8050 16.5152 PRESSURE: 46989000 -85.9545 238.476 -107.218 238.476 -98.5091 408.003 -107.218 408.003 -779.666 GPRESSURE: 46989000 -129.056 155.227 -25.9184 98.4802 -118.099 516.204 -227.687 451.069 -627.826 PRESSAVG: 46989000 35.9559 -76.6705 16.7928 -76.6705 -57.5995 -1.26416 16.7928 -1.26416 -7.11493 GPRESSAVG: 46989000 34.5589 -78.0458 17.6418 -76.13 -58.1968 1.39482 14.492 -1.12704 -7.11199 TIMING: 46989000 CPU: 80421.1, 0.00974714/step Wall: 80421.1, 0.00974714/step, 8.1524 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46989000 1909.0568 10433.8460 7026.2427 94.5412 -81095.5174 478.6199 0.0000 0.0000 24191.4773 -36961.7335 307.4284 -61153.2108 -36778.6298 310.5133 -321.3764 -291.6606 351016.4511 -9.5862 -10.2500 PRESSURE: 46989500 191.997 85.229 52.5343 85.229 -311.071 211.947 52.5343 211.947 3.73658 GPRESSURE: 46989500 127.902 -100.07 -33.1401 61.873 -125.955 147.671 223.486 71.2798 -36.1576 PRESSAVG: 46989500 -36.6353 -39.9533 -30.1394 -39.9533 30.5531 -5.3281 -30.1394 -5.3281 13.0037 GPRESSAVG: 46989500 -37.1305 -38.728 -30.7334 -38.9806 30.4186 -4.63667 -29.8513 -4.6957 13.3664 TIMING: 46989500 CPU: 80425.9, 0.00970989/step Wall: 80425.9, 0.00970989/step, 8.1199 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46989500 1931.1149 10406.5533 7003.7919 97.5516 -81857.2731 769.5452 0.0000 0.0000 24569.0890 -37079.6272 312.2272 -61648.7162 -36898.5568 310.6744 -38.4457 -11.4035 349903.9802 2.3072 2.2182 LDB: ============= START OF LOAD BALANCING ============== 80430.1 LDB: ============== END OF LOAD BALANCING =============== 80430.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80430.1 LDB: ============= START OF LOAD BALANCING ============== 80430.5 LDB: Largest compute 2612 load 0.043864 is 13.4% of average load 0.328430 LDB: Average compute 0.012449 is 3.8% of average load 0.328430 LDB: TIME 80430.5 LOAD: AVG 0.32843 MAX 0.351785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80430.5 LOAD: AVG 0.32843 MAX 0.351785 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80430.5 LOAD: AVG 0.32843 MAX 0.347515 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80430.5 LDB: =============== DONE WITH MIGRATION ================ 80430.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46990000 WRITING COORDINATES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46990000 -312.159 -10.3315 -64.4157 -10.3315 80.6591 164.559 -64.4157 164.559 90.9104 GPRESSURE: 46990000 -200.123 39.7878 -36.1276 -75.8693 99.3603 324.634 -88.3689 80.0456 -56.9566 PRESSAVG: 46990000 -33.1816 -86.9943 17.9795 -86.9943 -1.16757 31.0184 17.9795 31.0184 1.12714 GPRESSAVG: 46990000 -32.8136 -87.9484 18.8535 -84.3026 -0.616251 31.5317 17.2535 30.8878 0.0144288 TIMING: 46990000 CPU: 80430.8, 0.00967837/step Wall: 80430.8, 0.00967837/step, 8.09219 hours remaining, 3951.871094 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: 46990000 1864.6353 10340.6087 6982.6356 94.6955 -81677.2083 692.9203 0.0000 0.0000 24276.6237 -37425.0891 308.5105 -61701.7128 -37254.9970 309.4858 -46.8632 -52.5732 350512.9972 -11.0740 -11.1385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46990000 PRESSURE: 46990500 561.62 -6.23122 228.901 -6.23122 161.177 194.395 228.901 194.395 -220.523 GPRESSURE: 46990500 529.106 74.6264 302.171 -66.7652 271.677 138.882 224.084 178.034 -257.98 PRESSAVG: 46990500 -69.945 -81.7516 -8.85415 -81.7516 54.749 85.4214 -8.85415 85.4214 4.75153 GPRESSAVG: 46990500 -72.4119 -81.7981 -9.42827 -80.2809 53.2366 85.8156 -8.15194 84.6343 8.53209 TIMING: 46990500 CPU: 80435.6, 0.00971387/step Wall: 80435.6, 0.00971387/step, 8.12053 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46990500 1842.3298 10393.0665 6915.3463 98.1313 -81667.8037 842.7698 0.0000 0.0000 24360.5649 -37215.5950 309.5772 -61576.1599 -37046.7026 308.4957 167.4245 180.9345 350380.5836 -3.4815 -3.5477 PRESSURE: 46991000 843.829 -151.956 -45.7857 -151.956 395.169 7.79371 -45.7857 7.79371 -15.9674 GPRESSURE: 46991000 793.724 -134.925 -3.76671 -227.765 435.778 -59.7174 131.654 -7.27029 83.8542 PRESSAVG: 46991000 42.3052 -32.2104 37.4718 -32.2104 35.8449 12.6129 37.4718 12.6129 3.63782 GPRESSAVG: 46991000 42.5114 -32.4512 38.1567 -30.7814 35.5929 12.9487 37.8659 11.9573 3.40551 TIMING: 46991000 CPU: 80440.5, 0.00978548/step Wall: 80440.5, 0.00978548/step, 8.17903 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46991000 1918.5739 10492.1116 6893.1370 83.9687 -81794.2060 837.9968 0.0000 0.0000 24437.9214 -37130.4967 310.5603 -61568.4181 -36955.7777 309.7859 407.6769 437.7855 350135.7812 27.2626 27.1699 LDB: ============= START OF LOAD BALANCING ============== 80445.6 LDB: ============== END OF LOAD BALANCING =============== 80445.6 LDB: =============== DONE WITH MIGRATION ================ 80445.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80446 LDB: Largest compute 2811 load 0.041918 is 12.7% of average load 0.329466 LDB: Average compute 0.012491 is 3.8% of average load 0.329466 LDB: TIME 80446 LOAD: AVG 0.329466 MAX 0.355364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80446 LOAD: AVG 0.329466 MAX 0.355364 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80446 LOAD: AVG 0.329466 MAX 0.34835 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80446 LDB: =============== DONE WITH MIGRATION ================ 80446 Info: useSync: 1 useProxySync: 0 PRESSURE: 46991500 -5.22159 -78.7962 -261.934 -78.7962 145.64 -55.2086 -261.934 -55.2086 259.783 GPRESSURE: 46991500 169.889 -80.7474 -227.492 -40.9304 63.6204 18.6717 -331.057 -194.137 214.669 PRESSAVG: 46991500 5.13909 40.886 19.1051 40.886 19.504 18.0156 19.1051 18.0156 2.96469 GPRESSAVG: 46991500 6.24701 40.4787 19.4079 43.2162 17.7617 17.428 18.5447 19.8106 3.86095 TIMING: 46991500 CPU: 80445.4, 0.00973324/step Wall: 80445.4, 0.00973324/step, 8.13402 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46991500 1888.6031 10412.6565 6955.8991 84.0972 -81677.0093 775.5480 0.0000 0.0000 24121.5534 -37438.6521 306.5398 -61560.2055 -37282.6272 308.6329 133.4005 149.3927 350828.6973 9.2026 9.2899 PRESSURE: 46992000 705.25 -219.968 -430.569 -219.968 328.751 175.82 -430.569 175.82 -22.5724 GPRESSURE: 46992000 674.057 -406.068 -362.469 -328.691 419.486 205.373 -339.63 -39.7442 -31.4383 PRESSAVG: 46992000 12.4062 -12.1534 32.3354 -12.1534 -14.1709 35.8453 32.3354 35.8453 -18.6826 GPRESSAVG: 46992000 14.1977 -10.3327 33.3767 -10.8696 -13.4738 36.7645 33.079 33.9359 -19.149 TIMING: 46992000 CPU: 80450.2, 0.00964509/step Wall: 80450.2, 0.00964509/step, 8.05901 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46992000 1907.0702 10428.2725 6903.3880 97.1175 -81721.6238 878.9728 0.0000 0.0000 24368.3557 -37138.4471 309.6762 -61506.8028 -36969.6614 308.7381 337.1429 354.0346 350408.6243 -6.8158 -6.1417 PRESSURE: 46992500 -468.169 206.571 216.465 206.571 305.057 256.562 216.465 256.562 13.8757 GPRESSURE: 46992500 -514.692 159.033 309.324 58.6066 373.43 367.743 221.524 187.549 25.5965 PRESSAVG: 46992500 21.6681 -22.1596 14.219 -22.1596 37.7722 -34.4227 14.219 -34.4227 11.2276 GPRESSAVG: 46992500 20.9786 -22.7935 14.7105 -23.2077 37.4655 -36.7717 14.5433 -33.4754 10.1003 TIMING: 46992500 CPU: 80455.1, 0.00971148/step Wall: 80455.1, 0.00971148/step, 8.11314 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46992500 1901.2626 10415.0423 6951.6748 81.8701 -81651.4463 674.5031 0.0000 0.0000 24291.5649 -37335.5284 308.7004 -61627.0933 -37150.6992 309.4468 -49.7454 -38.5552 350872.9640 23.5560 22.8481 LDB: ============= START OF LOAD BALANCING ============== 80461.1 LDB: ============== END OF LOAD BALANCING =============== 80461.1 LDB: =============== DONE WITH MIGRATION ================ 80461.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80461.5 LDB: Largest compute 133 load 0.043093 is 13.1% of average load 0.329507 LDB: Average compute 0.012439 is 3.8% of average load 0.329507 LDB: TIME 80461.5 LOAD: AVG 0.329507 MAX 0.360538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80461.5 LOAD: AVG 0.329507 MAX 0.360538 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80461.6 LOAD: AVG 0.329507 MAX 0.348794 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80461.6 LDB: =============== DONE WITH MIGRATION ================ 80461.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46993000 -104.573 -42.3735 183.2 -42.3735 -38.4739 -212.09 183.2 -212.09 -111.319 GPRESSURE: 46993000 -191.873 59.8338 188.501 104.66 175.959 -189.118 22.7692 -90.9773 -142.787 PRESSAVG: 46993000 -77.7598 -32.8552 -21.6223 -32.8552 43.9375 -12.4951 -21.6223 -12.4951 2.99193 GPRESSAVG: 46993000 -78.7994 -32.0639 -21.732 -30.4339 45.3625 -10.1185 -22.4641 -13.3149 3.46593 TIMING: 46993000 CPU: 80460, 0.00976262/step Wall: 80460, 0.00976262/step, 8.1545 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46993000 1969.2441 10339.1605 6922.1328 87.6757 -81642.7503 700.1017 0.0000 0.0000 24214.0382 -37410.3973 307.7151 -61624.4355 -37230.0124 307.9062 -84.7887 -52.9005 350192.6814 -10.2768 -9.9903 PRESSURE: 46993500 -193.572 84.7671 -100.909 84.7671 -524.863 -251.311 -100.909 -251.311 -213.751 GPRESSURE: 46993500 -63.8916 313.108 -97.6285 282.999 -447.589 -75.1822 -245.228 -372.006 -294.029 PRESSAVG: 46993500 -56.5708 -4.55083 -0.309746 -4.55083 32.476 48.2356 -0.309746 48.2356 -12.812 GPRESSAVG: 46993500 -56.2659 -3.18686 -1.19664 -3.4528 32.284 47.2333 -0.704651 50.6437 -14.3986 TIMING: 46993500 CPU: 80464.8, 0.00962972/step Wall: 80464.8, 0.00962972/step, 8.04215 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46993500 1932.8043 10294.6024 6933.4535 103.1040 -81153.2586 408.5112 0.0000 0.0000 24354.3619 -37126.4212 309.4984 -61480.7831 -36939.7621 309.3135 -310.7288 -268.5034 352939.6130 -12.3023 -12.7935 PRESSURE: 46994000 -337.307 -155.804 -20.4782 -155.804 135.519 74.5837 -20.4782 74.5837 -383.845 GPRESSURE: 46994000 -364.957 -83.8406 -108.698 -257.344 223.858 266.757 -109.924 237.257 -308.674 PRESSAVG: 46994000 9.20705 -11.2468 -24.052 -11.2468 56.8783 11.2562 -24.052 11.2562 7.93418 GPRESSAVG: 46994000 11.0898 -10.7605 -23.0878 -10.9426 55.5429 12.3458 -22.0514 10.596 8.60112 TIMING: 46994000 CPU: 80469.6, 0.00968832/step Wall: 80469.6, 0.00968832/step, 8.08975 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46994000 1937.8195 10376.7495 6901.2614 91.3007 -81388.9811 599.5679 0.0000 0.0000 24309.5679 -37172.7141 308.9292 -61482.2820 -36995.3849 309.2431 -195.2109 -149.9246 350485.5757 24.6732 25.0779 PRESSURE: 46994500 -136.232 -142.191 127.59 -142.191 377.276 435.076 127.59 435.076 -291.417 GPRESSURE: 46994500 63.5252 -110.211 -46.4445 -55.9578 308.385 327.318 185.572 315.423 -368.954 PRESSAVG: 46994500 -26.8961 13.5031 52.7371 13.5031 22.7524 9.14726 52.7371 9.14726 -5.80873 GPRESSAVG: 46994500 -25.9182 10.9695 52.4795 14.526 23.7206 8.78475 50.6849 8.38193 -7.61365 TIMING: 46994500 CPU: 80474.4, 0.00959698/step Wall: 80474.4, 0.00959698/step, 8.01214 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46994500 1913.9956 10670.5760 6905.2418 89.0801 -81474.0446 684.1982 0.0000 0.0000 24601.8937 -36609.0591 312.6441 -61210.9528 -36432.9261 311.0617 -16.7910 0.9851 351119.4379 -3.3175 -3.2704 LDB: ============= START OF LOAD BALANCING ============== 80476.6 LDB: ============== END OF LOAD BALANCING =============== 80476.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80476.6 LDB: ============= START OF LOAD BALANCING ============== 80477 LDB: Largest compute 98 load 0.042987 is 13.0% of average load 0.331198 LDB: Average compute 0.012468 is 3.8% of average load 0.331198 LDB: TIME 80477 LOAD: AVG 0.331198 MAX 0.360745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80477 LOAD: AVG 0.331198 MAX 0.360745 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80477 LOAD: AVG 0.331198 MAX 0.350657 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80477 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80477 WRITING COORDINATES TO DCD FILE AT STEP 46995000 WRITING COORDINATES TO RESTART FILE AT STEP 46995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46995000 82.0597 476.382 206.159 476.382 338.661 458.788 206.159 458.788 149.842 GPRESSURE: 46995000 178.236 479.895 135.529 359.401 349.558 431.943 281.916 361.402 79.0977 PRESSAVG: 46995000 -1.33759 -65.7653 -0.673965 -65.7653 0.213557 -55.396 -0.673965 -55.396 -1.86141 GPRESSAVG: 46995000 -1.58195 -66.4334 -0.344512 -66.9877 -0.467808 -55.4478 -0.767491 -55.7514 -1.97743 TIMING: 46995000 CPU: 80479.2, 0.00968362/step Wall: 80479.2, 0.00968362/step, 8.08314 hours remaining, 3951.871094 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: 46995000 1848.9987 10608.9612 6863.1853 92.5835 -80892.5992 387.1006 0.0000 0.0000 24511.9161 -36579.8539 311.5006 -61091.7700 -36400.4125 311.9620 190.1874 202.2973 352019.4209 -0.9951 -1.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46995000 PRESSURE: 46995500 229.797 400.52 -243.288 400.52 -36.8999 211.518 -243.288 211.518 489.215 GPRESSURE: 46995500 204.361 352.58 -388.068 139.42 63.4187 179.685 -251.027 388.663 474.946 PRESSAVG: 46995500 -39.9499 -46.7196 -63.2633 -46.7196 82.4577 26.7723 -63.2633 26.7723 -12.6732 GPRESSAVG: 46995500 -40.6995 -45.7692 -64.7372 -46.8371 83.0121 26.7525 -66.4341 25.7545 -12.3573 TIMING: 46995500 CPU: 80484.1, 0.00963932/step Wall: 80484.1, 0.00963932/step, 8.04482 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46995500 1855.0951 10355.2849 6954.7915 84.5167 -81539.6390 740.3435 0.0000 0.0000 24526.4666 -37023.1407 311.6855 -61549.6073 -36833.6100 311.4156 227.3707 247.5751 352362.7566 9.9449 9.9851 PRESSURE: 46996000 -207.688 46.8992 -129.674 46.8992 -199.756 47.5139 -129.674 47.5139 465.024 GPRESSURE: 46996000 -97.2237 -6.04392 -32.5996 44.9894 -135.155 -32.7905 -242.494 -44.7782 389.308 PRESSAVG: 46996000 -23.8395 -29.4918 10.3438 -29.4918 21.8933 20.5031 10.3438 20.5031 -3.42089 GPRESSAVG: 46996000 -24.2919 -29.6914 10.3387 -30.2832 21.0287 18.9422 10.2626 21.2856 -4.47988 TIMING: 46996000 CPU: 80488.9, 0.00967906/step Wall: 80488.9, 0.00967906/step, 8.07664 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46996000 1962.6728 10298.3778 6901.9016 91.5232 -81074.0189 579.7863 0.0000 0.0000 24368.7719 -36870.9853 309.6815 -61239.7572 -36691.8729 310.5395 19.1934 52.3096 351490.0310 -1.7890 -2.5810 LDB: ============= START OF LOAD BALANCING ============== 80492.1 LDB: ============== END OF LOAD BALANCING =============== 80492.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80492.1 LDB: ============= START OF LOAD BALANCING ============== 80492.5 LDB: Largest compute 716 load 0.043214 is 13.2% of average load 0.327525 LDB: Average compute 0.012393 is 3.8% of average load 0.327525 LDB: TIME 80492.5 LOAD: AVG 0.327525 MAX 0.350244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80492.5 LOAD: AVG 0.327525 MAX 0.350244 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80492.5 LOAD: AVG 0.327525 MAX 0.346951 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80492.5 LDB: =============== DONE WITH MIGRATION ================ 80492.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46996500 498.255 -87.1963 108.105 -87.1963 -278.319 -170.184 108.105 -170.184 266.445 GPRESSURE: 46996500 549.194 -179.514 157.64 0.961031 -225.289 -269.988 -58.2584 -386.313 242.627 PRESSAVG: 46996500 10.4384 2.59401 -51.7495 2.59401 23.7539 -36.2237 -51.7495 -36.2237 9.46119 GPRESSAVG: 46996500 10.6671 2.92364 -51.5375 2.08263 22.4625 -37.1299 -51.5057 -37.094 9.31349 TIMING: 46996500 CPU: 80493.8, 0.00969391/step Wall: 80493.8, 0.00969391/step, 8.08768 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46996500 1861.9564 10393.5264 6906.9591 86.2946 -81681.7264 894.2556 0.0000 0.0000 24329.2265 -37209.5079 309.1790 -61538.7344 -37029.5499 309.2745 162.1270 188.8443 351297.1874 14.5511 14.1477 PRESSURE: 46997000 -131.921 -49.0672 44.6866 -49.0672 654.588 65.3294 44.6866 65.3294 818.577 GPRESSURE: 46997000 46.6021 90.6016 49.7107 -116.901 582.372 -41.2732 115.979 247.332 762.151 PRESSAVG: 46997000 -2.32731 2.69338 -19.0257 2.69338 -23.4788 37.5482 -19.0257 37.5482 -26.9332 GPRESSAVG: 46997000 -1.70297 2.52944 -18.9372 1.67489 -23.2973 37.5471 -19.4222 37.1801 -27.2662 TIMING: 46997000 CPU: 80498.6, 0.00962361/step Wall: 80498.6, 0.00962361/step, 8.02769 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46997000 1936.0074 10456.7894 6911.1379 92.4900 -81591.9074 810.4298 0.0000 0.0000 24575.5300 -36809.5229 312.3090 -61385.0529 -36620.8038 310.5872 447.0815 463.7085 352222.7598 -17.5798 -17.4221 PRESSURE: 46997500 -862.506 -127.387 41.9129 -127.387 -65.312 -156.478 41.9129 -156.478 -488.989 GPRESSURE: 46997500 -789.521 8.13554 -78.9823 -28.2545 -190.52 -210.207 155.732 -197.661 -313.545 PRESSAVG: 46997500 0.518442 0.482281 -82.2142 0.482281 -23.5228 -9.21411 -82.2142 -9.21411 -26.0647 GPRESSAVG: 46997500 0.244858 0.56747 -84.4964 0.807156 -22.1457 -7.60029 -82.1885 -10.6986 -26.3619 TIMING: 46997500 CPU: 80503.4, 0.0096593/step Wall: 80503.4, 0.0096593/step, 8.05612 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46997500 1949.1700 10506.9721 6908.8316 83.1844 -81208.0334 426.6346 0.0000 0.0000 24454.3123 -36878.9284 310.7686 -61333.2406 -36704.4381 311.1394 -472.2691 -431.1952 351219.5150 -16.3563 -16.0876 LDB: ============= START OF LOAD BALANCING ============== 80507.5 LDB: ============== END OF LOAD BALANCING =============== 80507.5 LDB: =============== DONE WITH MIGRATION ================ 80507.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80507.9 LDB: Largest compute 98 load 0.042702 is 13.0% of average load 0.328305 LDB: Average compute 0.012447 is 3.8% of average load 0.328305 LDB: TIME 80507.9 LOAD: AVG 0.328305 MAX 0.358201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80507.9 LOAD: AVG 0.328305 MAX 0.358201 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80507.9 LOAD: AVG 0.328305 MAX 0.346852 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80507.9 LDB: =============== DONE WITH MIGRATION ================ 80507.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46998000 -134.58 505.812 -169.744 505.812 181.737 -1.74842 -169.744 -1.74842 -273.807 GPRESSURE: 46998000 68.4859 608.226 -327.659 628.318 13.0372 184.716 -108.661 -9.26312 -319.591 PRESSAVG: 46998000 -38.4799 45.0226 -19.4425 45.0226 52.2419 -6.00374 -19.4425 -6.00374 9.17274 GPRESSAVG: 46998000 -38.4556 45.2626 -19.3264 43.9012 51.635 -7.31994 -20.4675 -5.15946 8.68036 TIMING: 46998000 CPU: 80508.3, 0.00972368/step Wall: 80508.3, 0.00972368/step, 8.10847 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46998000 1900.1181 10470.1368 6890.1457 95.3064 -81512.1070 577.5580 0.0000 0.0000 24516.8935 -37061.9485 311.5639 -61578.8420 -36878.5463 310.4797 -75.5501 -79.3559 351244.6437 7.6449 7.2866 PRESSURE: 46998500 337.24 -294.128 -120.079 -294.128 367.946 59.61 -120.079 59.61 -293.984 GPRESSURE: 46998500 273.706 -219.415 -73.2545 -171.456 418.542 125.064 -155.83 -18.6279 -249.665 PRESSAVG: 46998500 -25.4331 68.6777 -39.5049 68.6777 36.3683 25.2034 -39.5049 25.2034 -13.2415 GPRESSAVG: 46998500 -25.7326 68.6641 -40.8715 67.5095 35.4179 27.0731 -41.0809 25.2692 -12.5099 TIMING: 46998500 CPU: 80513.1, 0.00972162/step Wall: 80513.1, 0.00972162/step, 8.1054 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46998500 1889.8353 10372.1706 6930.3725 86.4555 -81412.8011 751.5380 0.0000 0.0000 24233.0955 -37149.3337 307.9573 -61382.4292 -36972.4339 309.3106 137.0672 147.5278 351002.3407 -0.7688 -0.9416 PRESSURE: 46999000 89.8104 -49.7893 94.6491 -49.7893 -381.044 109.351 94.6491 109.351 -216.575 GPRESSURE: 46999000 52.8706 59.2127 152.471 17.0701 -396.566 108.043 -140.887 63.4321 -81.1967 PRESSAVG: 46999000 -74.0312 98.7619 1.12486 98.7619 75.8445 -98.231 1.12486 -98.231 -25.2413 GPRESSAVG: 46999000 -74.916 100.078 2.12539 99.1671 76.5809 -97.0294 1.68193 -97.335 -24.2157 TIMING: 46999000 CPU: 80518, 0.00969362/step Wall: 80518, 0.00969362/step, 8.08071 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46999000 1964.9637 10510.5043 6925.4435 94.1496 -81245.7700 681.1599 0.0000 0.0000 24435.1254 -36634.4235 310.5248 -61069.5489 -36454.0886 311.3924 -169.2696 -141.6307 352195.6228 -7.8093 -7.5169 LDB: ============= START OF LOAD BALANCING ============== 80523.1 LDB: ============== END OF LOAD BALANCING =============== 80523.1 LDB: =============== DONE WITH MIGRATION ================ 80523.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80523.5 LDB: Largest compute 132 load 0.042001 is 12.8% of average load 0.328625 LDB: Average compute 0.012435 is 3.8% of average load 0.328625 LDB: TIME 80523.5 LOAD: AVG 0.328625 MAX 0.354898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80523.5 LOAD: AVG 0.328625 MAX 0.354898 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80523.5 LOAD: AVG 0.328625 MAX 0.347673 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80523.5 LDB: =============== DONE WITH MIGRATION ================ 80523.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46999500 -175.052 109.381 268.094 109.381 -695.271 -72.1248 268.094 -72.1248 -13.489 GPRESSURE: 46999500 -299.443 -25.3763 180.772 96.8008 -639.438 -3.1028 221.085 12.0503 66.5011 PRESSAVG: 46999500 -28.6591 95.966 -4.15171 95.966 -82.328 0.175047 -4.15171 0.175047 -8.65485 GPRESSAVG: 46999500 -25.3673 94.7946 -3.87808 97.2905 -82.9213 0.243317 -4.77684 -0.0143182 -9.6779 TIMING: 46999500 CPU: 80522.9, 0.00981384/step Wall: 80522.9, 0.00981384/step, 8.17956 hours remaining, 3951.871094 MB of memory in use. ENERGY: 46999500 1932.3792 10516.4647 6869.3769 84.4408 -81064.4185 390.5974 0.0000 0.0000 24454.7744 -36816.3851 310.7745 -61271.1596 -36639.0016 311.9757 -294.6040 -290.7933 352365.4073 -39.8806 -39.3222 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 125.804 -413.896 282.323 -413.896 103.416 -188.523 282.323 -188.523 -11.9946 GPRESSURE: 47000000 174.226 -330.065 320.042 -228.597 100.368 -246.856 101.738 66.186 12.2223 PRESSAVG: 47000000 36.3114 5.13245 -30.4876 5.13245 -14.6317 -21.1312 -30.4876 -21.1312 -3.57042 GPRESSAVG: 47000000 35.4191 2.77931 -30.484 7.66524 -13.8991 -21.0572 -29.4926 -20.3343 -4.90838 TIMING: 47000000 CPU: 80527.8, 0.00977406/step Wall: 80527.8, 0.00977406/step, 8.14505 hours remaining, 3951.871094 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: 47000000 1929.6989 10533.8418 6909.3385 84.8499 -81216.0981 580.6189 0.0000 0.0000 24243.4198 -36934.3303 308.0885 -61177.7501 -36763.3991 310.5118 72.4083 95.6055 352198.9204 6.0364 5.5372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000000 PRESSURE: 47000500 -170.572 167.629 7.41724 167.629 -364.486 -216.878 7.41724 -216.878 380.333 GPRESSURE: 47000500 -102.253 106.457 -134.332 -36.3347 -358.074 -104.912 23.0147 -279.237 428.231 PRESSAVG: 47000500 1.92774 30.6607 -26.7428 30.6607 -52.5054 -0.143382 -26.7428 -0.143382 0.164683 GPRESSAVG: 47000500 0.731672 31.7046 -29.2082 29.2894 -53.0226 -1.23406 -25.4805 0.551398 0.883044 TIMING: 47000500 CPU: 80532.6, 0.00977671/step Wall: 80532.6, 0.00977671/step, 8.1459 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47000500 1883.8329 10372.5177 6874.6225 87.7960 -81003.3599 309.3632 0.0000 0.0000 24481.3021 -36993.9256 311.1116 -61475.2277 -36815.8274 310.4539 -51.5748 -10.6988 350076.1147 -16.8043 -17.1360 LDB: ============= START OF LOAD BALANCING ============== 80538.8 LDB: ============== END OF LOAD BALANCING =============== 80538.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80538.8 LDB: ============= START OF LOAD BALANCING ============== 80539.1 LDB: Largest compute 2522 load 0.044123 is 13.4% of average load 0.330442 LDB: Average compute 0.012477 is 3.8% of average load 0.330442 LDB: TIME 80539.1 LOAD: AVG 0.330442 MAX 0.355438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80539.2 LOAD: AVG 0.330442 MAX 0.355438 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80539.2 LOAD: AVG 0.330442 MAX 0.349996 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80539.2 LDB: =============== DONE WITH MIGRATION ================ 80539.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47001000 -757.555 -229.387 -147.962 -229.387 -445.155 283.413 -147.962 283.413 -221.141 GPRESSURE: 47001000 -752.995 -230.977 -142.31 -239.101 -344.806 233.716 -220.845 -24.5263 -257.51 PRESSAVG: 47001000 22.4498 45.2772 19.6947 45.2772 -1.39092 -3.39692 19.6947 -3.39692 39.0878 GPRESSAVG: 47001000 22.3846 45.9314 18.7276 47.6852 -1.05746 -4.1631 20.2654 -7.10772 40.1047 TIMING: 47001000 CPU: 80537.6, 0.00981787/step Wall: 80537.6, 0.00981787/step, 8.17883 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47001000 1870.4070 10446.8503 6929.9535 84.1493 -81490.7143 536.6227 0.0000 0.0000 24628.9223 -36993.8092 312.9876 -61622.7315 -36822.5451 310.2434 -474.6170 -451.7701 351172.8048 20.0489 20.4773 PRESSURE: 47001500 25.5759 -54.7089 -203.494 -54.7089 336.911 240.899 -203.494 240.899 78.8831 GPRESSURE: 47001500 109.945 55.8502 -273.141 -17.6225 364.242 324.279 -158.189 -23.2223 56.3022 PRESSAVG: 47001500 46.5068 16.2476 -0.614991 16.2476 -35.3083 16.9329 -0.614991 16.9329 3.45229 GPRESSAVG: 47001500 46.415 17.8347 2.03959 17.2439 -36.4582 17.068 -0.925683 17.1716 3.21685 TIMING: 47001500 CPU: 80542.4, 0.0097351/step Wall: 80542.4, 0.00973509/step, 8.10852 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47001500 1948.9576 10575.3404 6894.8574 83.1532 -81508.6487 625.2578 0.0000 0.0000 24411.9649 -36969.1176 310.2304 -61381.0825 -36789.7564 310.6827 147.1233 176.8300 349900.2125 4.8836 4.3912 PRESSURE: 47002000 -538.88 197.446 218.869 197.446 -4.09621 -263.855 218.869 -263.855 -50.8973 GPRESSURE: 47002000 -553.226 58.5071 232.958 155.576 54.6556 -392.438 75.7216 -404.001 -7.94749 PRESSAVG: 47002000 112.498 22.405 -12.0115 22.405 -77.5865 -26.4411 -12.0115 -26.4411 -1.81661 GPRESSAVG: 47002000 113.283 19.5398 -13.1004 23.4882 -77.4332 -25.1351 -9.00245 -25.2405 -0.42994 TIMING: 47002000 CPU: 80547.3, 0.00980222/step Wall: 80547.3, 0.00980222/step, 8.16307 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47002000 1944.0406 10518.4495 6934.7732 84.2783 -81609.5999 651.8966 0.0000 0.0000 24363.2594 -37112.9024 309.6115 -61476.1617 -36947.0376 310.6631 -197.9577 -168.8393 349866.2906 11.0318 11.8065 PRESSURE: 47002500 160.135 4.15572 8.09876 4.15572 505.81 -125.251 8.09876 -125.251 383.358 GPRESSURE: 47002500 320.793 31.005 -81.2081 -56.8222 238.787 -127.907 43.3161 -9.75822 552.895 PRESSAVG: 47002500 27.6261 33.0207 -76.6275 33.0207 4.45717 -23.8904 -76.6275 -23.8904 -0.541896 GPRESSAVG: 47002500 27.1629 32.8489 -74.6193 33.2932 5.11602 -23.5142 -78.5597 -23.6161 -1.64469 TIMING: 47002500 CPU: 80552.2, 0.00974722/step Wall: 80552.2, 0.00974722/step, 8.11592 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47002500 1887.5427 10534.4168 6922.7793 87.9180 -81431.3668 631.6919 0.0000 0.0000 24514.0062 -36853.0119 311.5272 -61367.0181 -36673.7489 310.4909 349.7677 370.8252 349059.9893 10.5138 10.2114 LDB: ============= START OF LOAD BALANCING ============== 80554.4 LDB: ============== END OF LOAD BALANCING =============== 80554.4 LDB: =============== DONE WITH MIGRATION ================ 80554.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80554.8 LDB: Largest compute 2612 load 0.046851 is 14.1% of average load 0.332220 LDB: Average compute 0.012506 is 3.8% of average load 0.332220 LDB: TIME 80554.8 LOAD: AVG 0.33222 MAX 0.359966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80554.8 LOAD: AVG 0.33222 MAX 0.359966 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80554.8 LOAD: AVG 0.33222 MAX 0.351849 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80554.8 LDB: =============== DONE WITH MIGRATION ================ 80554.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47003000 -186.518 -210.586 -68.9152 -210.586 -558.529 125.09 -68.9152 125.09 -464.18 GPRESSURE: 47003000 -189.409 -135.97 -19.52 60.0852 -446.414 259.219 -88.2778 -108.411 -467.709 PRESSAVG: 47003000 -8.06332 1.63267 -82.0795 1.63267 41.2933 -41.6701 -82.0795 -41.6701 13.6866 GPRESSAVG: 47003000 -8.12614 2.2993 -82.4812 0.281756 41.3279 -42.5782 -81.1281 -41.7946 11.989 TIMING: 47003000 CPU: 80557.1, 0.00975437/step Wall: 80557.1, 0.00975437/step, 8.12051 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47003000 1924.4700 10419.7848 6945.4513 86.3918 -81350.6766 462.4735 0.0000 0.0000 24459.6196 -37052.4855 310.8360 -61512.1051 -36866.9935 311.5816 -403.0756 -367.8440 352228.4339 15.6388 15.0636 PRESSURE: 47003500 216.011 124.96 411.777 124.96 99.8318 -129.382 411.777 -129.382 -191.416 GPRESSURE: 47003500 66.1261 244.561 336.467 185.969 303.003 -0.795439 241.09 -256.937 -176.016 PRESSAVG: 47003500 8.76169 23.4954 -61.8898 23.4954 -9.59855 19.6244 -61.8898 19.6244 -5.22889 GPRESSAVG: 47003500 8.32296 23.7291 -61.9113 22.6802 -8.89177 19.9578 -62.9768 18.5008 -4.35473 TIMING: 47003500 CPU: 80561.9, 0.00968059/step Wall: 80561.9, 0.00968059/step, 8.05775 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47003500 1916.6711 10480.8129 6994.5519 90.9169 -81578.2533 810.8547 0.0000 0.0000 24508.3253 -36776.1205 311.4550 -61284.4458 -36596.7245 311.1387 41.4756 64.3712 349908.0465 -2.0219 -1.6412 PRESSURE: 47004000 109.925 -145.385 -47.7829 -145.385 215.848 143.952 -47.7829 143.952 -388.924 GPRESSURE: 47004000 135.58 -266.438 86.5934 47.7548 209.101 166.202 -11.0448 303.991 -358.649 PRESSAVG: 47004000 43.199 28.0218 14.948 28.0218 6.0053 6.51113 14.948 6.51113 24.5439 GPRESSAVG: 47004000 42.0076 27.6116 15.5316 27.0813 6.66503 5.62311 16.6049 9.60607 24.3506 TIMING: 47004000 CPU: 80566.8, 0.00973405/step Wall: 80566.8, 0.00973405/step, 8.10089 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47004000 1871.6170 10387.8542 6946.7493 98.2411 -81738.6825 800.1207 0.0000 0.0000 24264.9309 -37369.1693 308.3619 -61634.1002 -37191.7765 310.1781 -21.0500 -4.6560 351540.8861 24.5827 24.3411 LDB: ============= START OF LOAD BALANCING ============== 80570 LDB: ============== END OF LOAD BALANCING =============== 80570 LDB: =============== DONE WITH MIGRATION ================ 80570 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80570.3 LDB: Largest compute 136 load 0.044122 is 13.4% of average load 0.328128 LDB: Average compute 0.012451 is 3.8% of average load 0.328128 LDB: TIME 80570.3 LOAD: AVG 0.328128 MAX 0.352974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80570.3 LOAD: AVG 0.328128 MAX 0.352974 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80570.3 LOAD: AVG 0.328128 MAX 0.346689 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80570.4 LDB: =============== DONE WITH MIGRATION ================ 80570.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47004500 350.464 -165.265 97.1447 -165.265 28.8737 47.9795 97.1447 47.9795 -164.462 GPRESSURE: 47004500 257.74 -115.012 115.718 -27.2842 95.4502 -255.651 -73.0461 -74.1189 -109.351 PRESSAVG: 47004500 25.0341 17.2333 -48.5514 17.2333 -56.6828 7.75734 -48.5514 7.75734 -34.2411 GPRESSAVG: 47004500 25.3124 17.5182 -49.7009 16.6677 -59.1374 6.70023 -46.8121 8.94018 -32.6936 TIMING: 47004500 CPU: 80571.7, 0.00977846/step Wall: 80571.7, 0.00977845/step, 8.13649 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47004500 1929.0311 10498.7802 6918.6975 95.9860 -81724.5314 864.2818 0.0000 0.0000 24400.1063 -37017.6485 310.0797 -61417.7548 -36838.5649 309.7600 71.6253 81.2796 352029.5828 -21.9633 -22.1729 WRITING COORDINATES TO DCD FILE AT STEP 47005000 WRITING COORDINATES TO RESTART FILE AT STEP 47005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47005000 330.784 -77.4768 235.69 -77.4768 331.11 5.21336 235.69 5.21336 196.687 GPRESSURE: 47005000 291.862 109.212 191.674 -55.9052 369.804 -37.0968 203.057 155.745 258.958 PRESSAVG: 47005000 -20.6455 17.3223 1.44162 17.3223 63.7838 53.2726 1.44162 53.2726 18.8379 GPRESSAVG: 47005000 -21.591 16.7286 -0.147124 17.5615 64.5522 54.9063 -1.94427 52.8209 17.5663 TIMING: 47005000 CPU: 80576.6, 0.00976471/step Wall: 80576.6, 0.00976471/step, 8.1237 hours remaining, 3951.871094 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: 47005000 1882.8635 10429.4139 6919.2761 76.4088 -81913.7353 996.5169 0.0000 0.0000 24628.0480 -36981.2082 312.9764 -61609.2561 -36795.5449 310.7313 286.1937 306.8745 350839.2546 20.6587 20.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47005000 PRESSURE: 47005500 -218.976 358.374 34.7643 358.374 -222.895 48.9748 34.7643 48.9748 -265.61 GPRESSURE: 47005500 -164.001 197.338 -28.5905 275.697 -158.89 20.4918 -3.31253 99.991 -259.709 PRESSAVG: 47005500 -0.465457 56.0684 23.0656 56.0684 16.1965 48.3554 23.0656 48.3554 -1.08689 GPRESSAVG: 47005500 -0.9878 56.956 23.6569 56.9266 17.2381 49.5596 23.0123 46.908 -2.01167 TIMING: 47005500 CPU: 80581.4, 0.00970367/step Wall: 80581.4, 0.00970367/step, 8.07157 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47005500 1926.7516 10501.2795 6900.4072 81.6856 -81333.7620 597.1602 0.0000 0.0000 24399.7230 -36926.7549 310.0749 -61326.4779 -36747.6761 309.8979 -235.8271 -194.1998 351301.0322 4.8814 4.7462 LDB: ============= START OF LOAD BALANCING ============== 80585.5 LDB: ============== END OF LOAD BALANCING =============== 80585.5 LDB: =============== DONE WITH MIGRATION ================ 80585.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80585.9 LDB: Largest compute 2528 load 0.043527 is 13.3% of average load 0.328434 LDB: Average compute 0.012435 is 3.8% of average load 0.328434 LDB: TIME 80585.9 LOAD: AVG 0.328434 MAX 0.35445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80585.9 LOAD: AVG 0.328434 MAX 0.35445 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80585.9 LOAD: AVG 0.328434 MAX 0.347711 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80585.9 LDB: =============== DONE WITH MIGRATION ================ 80585.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47006000 467.429 -33.7396 -244.301 -33.7396 -235.282 248.846 -244.301 248.846 13.0311 GPRESSURE: 47006000 403.582 -13.6657 -373.986 21.4533 -107.974 156.532 -67.7 152.157 3.60717 PRESSAVG: 47006000 -93.6233 34.0817 7.466 34.0817 9.65543 -30.345 7.466 -30.345 11.1344 GPRESSAVG: 47006000 -91.7898 33.6869 7.91992 32.9544 10.8762 -30.044 8.71749 -30.0864 10.155 TIMING: 47006000 CPU: 80586.3, 0.00975788/step Wall: 80586.3, 0.00975788/step, 8.1153 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47006000 1874.8104 10496.4829 6909.0693 92.9199 -81258.0573 449.1506 0.0000 0.0000 24464.2456 -36971.3787 310.8948 -61435.6243 -36791.4729 310.6170 81.7260 99.7385 351580.8818 -24.2778 -23.5862 PRESSURE: 47006500 301.582 -473.912 318.165 -473.912 64.175 441.992 318.165 441.992 -367.817 GPRESSURE: 47006500 444.219 -538.313 325.7 -404.14 0.247439 475.906 267.685 521.527 -325.219 PRESSAVG: 47006500 -27.3155 -15.0107 -9.47634 -15.0107 20.6807 36.719 -9.47634 36.719 8.72243 GPRESSAVG: 47006500 -28.8849 -15.5197 -9.96041 -14.0726 20.6645 38.1752 -10.0766 36.8747 8.18968 TIMING: 47006500 CPU: 80591.2, 0.0097626/step Wall: 80591.2, 0.00976261/step, 8.11788 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47006500 1886.7716 10545.1040 6892.5886 94.5283 -81501.9802 728.3829 0.0000 0.0000 24278.9362 -37075.6685 308.5399 -61354.6047 -36907.4480 310.7248 -0.6864 39.7493 352899.0115 0.6959 -0.0102 PRESSURE: 47007000 257.324 129.73 -180.848 129.73 -168.149 332.832 -180.848 332.832 72.6977 GPRESSURE: 47007000 371.477 109.264 -275.949 216.787 -170.284 301.161 -150.749 410.91 59.0407 PRESSAVG: 47007000 22.8505 -16.1694 4.56433 -16.1694 1.89951 -6.00488 4.56433 -6.00488 16.7132 GPRESSAVG: 47007000 23.0736 -15.0165 4.00648 -17.4855 1.11415 -6.38278 5.19579 -6.83815 15.0055 TIMING: 47007000 CPU: 80596.1, 0.00978138/step Wall: 80596.1, 0.00978138/step, 8.13213 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47007000 1922.8446 10621.5277 6895.4700 99.0042 -81790.1123 837.1643 0.0000 0.0000 24185.5461 -37228.5554 307.3531 -61414.1015 -37050.0034 309.0654 53.9574 86.7445 351010.6145 13.8211 13.0644 LDB: ============= START OF LOAD BALANCING ============== 80601.2 LDB: ============== END OF LOAD BALANCING =============== 80601.2 LDB: =============== DONE WITH MIGRATION ================ 80601.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80601.6 LDB: Largest compute 98 load 0.043436 is 13.2% of average load 0.330071 LDB: Average compute 0.012423 is 3.8% of average load 0.330071 LDB: TIME 80601.6 LOAD: AVG 0.330071 MAX 0.356023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80601.6 LOAD: AVG 0.330071 MAX 0.356023 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80601.6 LOAD: AVG 0.330071 MAX 0.348811 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80601.6 LDB: =============== DONE WITH MIGRATION ================ 80601.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47007500 97.5758 -499.121 125.776 -499.121 -32.9525 -7.44309 125.776 -7.44309 -166.738 GPRESSURE: 47007500 128.424 -411.766 79.6577 -582.476 30.4014 -96.0965 41.8517 -21.3194 -217.531 PRESSAVG: 47007500 -12.0275 -42.9156 -68.8266 -42.9156 33.1289 14.1535 -68.8266 14.1535 12.7688 GPRESSAVG: 47007500 -12.6535 -43.7709 -69.2179 -43.5351 32.0274 14.5323 -67.639 14.7215 14.3478 TIMING: 47007500 CPU: 80600.9, 0.0097466/step Wall: 80600.9, 0.0097466/step, 8.10186 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47007500 1867.1048 10507.5248 6895.0289 88.2995 -81619.7841 688.4306 0.0000 0.0000 24345.4486 -37227.9469 309.3851 -61573.3955 -37045.1576 309.6678 -34.0383 -19.5687 351561.3542 11.2901 11.2406 PRESSURE: 47008000 -359.006 -146.695 3.7632 -146.695 52.4874 -214.501 3.7632 -214.501 125.877 GPRESSURE: 47008000 -284.346 -119.173 27.1367 -276.974 153.87 -193.718 -2.60523 -316.877 86.9816 PRESSAVG: 47008000 -20.2215 43.782 -50.67 43.782 58.2545 9.47177 -50.67 9.47177 3.41656 GPRESSAVG: 47008000 -19.0339 43.885 -53.0997 44.1262 57.2414 11.452 -49.9722 13.1605 4.95338 TIMING: 47008000 CPU: 80605.8, 0.0097712/step Wall: 80605.8, 0.0097712/step, 8.12095 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47008000 1877.0205 10307.1099 6938.3509 83.4408 -81308.2777 508.8845 0.0000 0.0000 24321.2272 -37272.2438 309.0773 -61593.4710 -37088.8505 309.8998 -60.2139 -14.4983 350933.6819 13.8165 14.3870 PRESSURE: 47008500 369.503 -82.7221 99.2365 -82.7221 -236.188 -33.5498 99.2365 -33.5498 65.2584 GPRESSURE: 47008500 287.266 -131.152 58.1147 -166.966 -86.0594 -44.7524 -101.687 -260.978 64.9087 PRESSAVG: 47008500 24.5759 62.6748 -37.8549 62.6748 -6.55552 -1.3121 -37.8549 -1.3121 11.4341 GPRESSAVG: 47008500 22.8522 62.2654 -35.067 63.0958 -6.22853 -1.91813 -39.3321 -2.32288 11.9335 TIMING: 47008500 CPU: 80610.7, 0.009685/step Wall: 80610.7, 0.009685/step, 8.04796 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47008500 1866.7987 10396.9806 6961.1960 93.6130 -81345.1784 495.1350 0.0000 0.0000 24332.1136 -37199.3416 309.2157 -61531.4552 -37021.4340 309.6699 66.1911 88.7050 350435.4421 9.8181 9.5191 LDB: ============= START OF LOAD BALANCING ============== 80616.7 LDB: ============== END OF LOAD BALANCING =============== 80616.7 LDB: =============== DONE WITH MIGRATION ================ 80616.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80617.1 LDB: Largest compute 2504 load 0.042556 is 12.9% of average load 0.330124 LDB: Average compute 0.012490 is 3.8% of average load 0.330124 LDB: TIME 80617.1 LOAD: AVG 0.330124 MAX 0.357756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80617.1 LOAD: AVG 0.330124 MAX 0.357756 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80617.1 LOAD: AVG 0.330124 MAX 0.348697 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80617.1 LDB: =============== DONE WITH MIGRATION ================ 80617.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47009000 215.74 155.606 -183.574 155.606 193.995 -77.3455 -183.574 -77.3455 135.746 GPRESSURE: 47009000 324.108 120.384 -212.165 147.635 214.577 -23.1229 -221.748 -147.632 79.438 PRESSAVG: 47009000 49.6318 66.1766 -41.943 66.1766 -51.5814 -14.8985 -41.943 -14.8985 41.6666 GPRESSAVG: 47009000 49.8026 67.4006 -41.9612 66.5138 -51.2868 -15.5062 -41.6019 -14.9973 43.2573 TIMING: 47009000 CPU: 80615.5, 0.00977897/step Wall: 80615.5, 0.00977897/step, 8.1247 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47009000 1893.2156 10329.0722 6902.8562 94.1794 -81478.1451 711.1517 0.0000 0.0000 24357.7944 -37189.8756 309.5420 -61547.6700 -37013.9493 309.7339 181.8271 206.0410 350549.9516 13.2390 13.9244 PRESSURE: 47009500 360.222 263.563 -243.855 263.563 100.765 -37.429 -243.855 -37.429 568.32 GPRESSURE: 47009500 423.668 453.962 -188.145 278.528 222.178 -130.094 -228.429 -97.7696 442.284 PRESSAVG: 47009500 31.787 -23.3741 -36.089 -23.3741 -48.8217 -21.0593 -36.089 -21.0593 -3.48732 GPRESSAVG: 47009500 32.9284 -23.3242 -35.1924 -22.4905 -47.888 -21.3386 -35.7015 -20.7565 -3.32455 TIMING: 47009500 CPU: 80620.4, 0.0097462/step Wall: 80620.4, 0.0097462/step, 8.09612 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47009500 1914.9834 10476.7097 6920.2284 86.6693 -81796.0713 715.3499 0.0000 0.0000 24473.0669 -37209.0639 311.0069 -61682.1308 -37030.0034 309.5183 343.1020 362.7104 347859.2523 -6.8407 -6.0947 WRITING COORDINATES TO DCD FILE AT STEP 47010000 WRITING COORDINATES TO RESTART FILE AT STEP 47010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47010000 468.81 120.943 -153.181 120.943 497.023 31.6323 -153.181 31.6323 524.807 GPRESSURE: 47010000 458.135 35.6832 -201.067 238.406 510.289 -5.08755 -214.23 -16.5799 535.468 PRESSAVG: 47010000 -22.3902 36.178 -40.5616 36.178 58.9088 28.9568 -40.5616 28.9568 -15.9004 GPRESSAVG: 47010000 -20.7446 37.3444 -43.2022 37.7989 58.0774 27.9757 -38.9929 27.7453 -16.7854 TIMING: 47010000 CPU: 80625.3, 0.00980977/step Wall: 80625.3, 0.00980977/step, 8.14756 hours remaining, 3951.871094 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: 47010000 1937.9549 10442.9832 6856.8131 91.2551 -81332.8958 542.8373 0.0000 0.0000 24277.4765 -37183.5757 308.5213 -61461.0522 -37003.3847 310.4571 496.8802 501.2972 349289.9198 6.8728 6.8491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47010000 PRESSURE: 47010500 -147.677 -68.6135 40.9586 -68.6135 -493.679 -118.131 40.9586 -118.131 -161.135 GPRESSURE: 47010500 -131.035 -4.22345 61.2249 18.5365 -424.838 51.3442 221.219 -279.611 -169.527 PRESSAVG: 47010500 15.4983 66.2942 -35.2933 66.2942 16.1593 50.1674 -35.2933 50.1674 31.2404 GPRESSAVG: 47010500 15.9602 67.5732 -35.6369 65.3518 12.7842 49.6937 -33.9534 51.3578 34.0156 TIMING: 47010500 CPU: 80630.2, 0.00972936/step Wall: 80630.2, 0.00972936/step, 8.07942 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47010500 1890.2751 10261.7368 6881.6288 96.7555 -81298.7626 535.7774 0.0000 0.0000 24217.1608 -37415.4282 307.7548 -61632.5890 -37230.7726 309.2253 -267.4972 -241.7999 351285.3692 20.9660 20.9200 LDB: ============= START OF LOAD BALANCING ============== 80632.4 LDB: ============== END OF LOAD BALANCING =============== 80632.4 LDB: =============== DONE WITH MIGRATION ================ 80632.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80632.8 LDB: Largest compute 2745 load 0.041513 is 12.6% of average load 0.329603 LDB: Average compute 0.012447 is 3.8% of average load 0.329603 LDB: TIME 80632.8 LOAD: AVG 0.329603 MAX 0.352297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80632.8 LOAD: AVG 0.329603 MAX 0.352297 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80632.8 LOAD: AVG 0.329603 MAX 0.348783 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80632.8 LDB: =============== DONE WITH MIGRATION ================ 80632.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47011000 -662.991 250.455 -182.911 250.455 78.4511 -232.529 -182.911 -232.529 -235.262 GPRESSURE: 47011000 -585.418 350.384 -250.761 177.479 81.2331 -299.616 -26.1093 -152.51 -336.833 PRESSAVG: 47011000 -35.5274 -23.258 60.7976 -23.258 -16.3744 20.2023 60.7976 20.2023 7.5237 GPRESSAVG: 47011000 -36.6735 -24.3722 61.5404 -23.3461 -16.2986 18.2807 59.6042 22.9963 7.85469 TIMING: 47011000 CPU: 80635.1, 0.00972939/step Wall: 80635.1, 0.00972939/step, 8.07809 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47011000 1935.3095 10401.1526 6839.6009 95.9377 -81269.1827 417.7803 0.0000 0.0000 24403.9326 -37175.4690 310.1284 -61579.4016 -36993.9641 309.2219 -273.2672 -280.3392 351926.7487 -14.7927 -15.0392 PRESSURE: 47011500 9.99373 149.694 85.3642 149.694 -573.696 -222.548 85.3642 -222.548 -596.098 GPRESSURE: 47011500 -29.1704 332.36 68.71 123.871 -350 -204.585 102.825 -131.305 -727.775 PRESSAVG: 47011500 33.5045 64.8972 -32.8123 64.8972 50.7088 -3.14956 -32.8123 -3.14956 18.8361 GPRESSAVG: 47011500 31.804 65.5868 -32.9561 65.1806 52.4272 -1.85961 -32.7606 -3.07214 18.503 TIMING: 47011500 CPU: 80639.9, 0.0096734/step Wall: 80639.9, 0.0096734/step, 8.03027 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47011500 1891.9613 10509.7503 6915.9240 92.0029 -81503.9877 604.6809 0.0000 0.0000 24310.6889 -37178.9795 308.9434 -61489.6684 -37000.0352 309.8348 -386.6001 -368.9817 349927.9514 34.3498 34.2447 PRESSURE: 47012000 -176.502 -26.9484 -147.47 -26.9484 -44.5186 -83.2632 -147.47 -83.2632 -149.023 GPRESSURE: 47012000 18.4464 133.512 -304.12 -57.5011 -95.5928 -200.16 -319.106 -49.7206 -177.561 PRESSAVG: 47012000 10.6077 67.7032 -14.8324 67.7032 18.0285 -0.829223 -14.8324 -0.829223 -0.289364 GPRESSAVG: 47012000 10.5881 67.548 -16.9968 69.9634 18.1798 -1.16655 -15.554 -2.45986 0.16024 TIMING: 47012000 CPU: 80644.8, 0.00973038/step Wall: 80644.8, 0.00973038/step, 8.07621 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47012000 1875.2432 10452.1229 6886.9990 86.0384 -81678.1911 705.4603 0.0000 0.0000 24518.6248 -37153.7023 311.5859 -61672.3272 -36961.1020 309.6640 -123.3481 -84.9023 348804.9062 9.4489 9.6427 LDB: ============= START OF LOAD BALANCING ============== 80647.9 LDB: ============== END OF LOAD BALANCING =============== 80647.9 LDB: =============== DONE WITH MIGRATION ================ 80647.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80648.3 LDB: Largest compute 2522 load 0.043116 is 13.1% of average load 0.330249 LDB: Average compute 0.012503 is 3.8% of average load 0.330249 LDB: TIME 80648.3 LOAD: AVG 0.330249 MAX 0.35449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80648.3 LOAD: AVG 0.330249 MAX 0.35449 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80648.3 LOAD: AVG 0.330249 MAX 0.349906 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80648.3 LDB: =============== DONE WITH MIGRATION ================ 80648.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47012500 -607.969 -206.387 -432.53 -206.387 -7.34286 -70.0517 -432.53 -70.0517 -17.9387 GPRESSURE: 47012500 -558.295 -172.092 -386.823 -228.165 24.4117 -34.6862 -230.335 -94.5323 36.502 PRESSAVG: 47012500 9.94996 -9.50571 -22.7065 -9.50571 42.6588 -34.4882 -22.7065 -34.4882 21.6433 GPRESSAVG: 47012500 10.0593 -9.68491 -23.3868 -9.14837 42.1398 -33.6227 -22.0867 -34.7879 21.8331 TIMING: 47012500 CPU: 80649.6, 0.00973333/step Wall: 80649.6, 0.00973333/step, 8.07731 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47012500 1940.4531 10409.8503 6903.0139 103.9976 -81539.1639 610.1185 0.0000 0.0000 24426.5567 -37145.1737 310.4159 -61571.7305 -36961.1895 310.2302 -211.0834 -165.7936 350183.1748 24.7507 24.6774 PRESSURE: 47013000 73.8089 85.6513 270.237 85.6513 158.39 422.334 270.237 422.334 272.012 GPRESSURE: 47013000 121.009 107.639 224.421 97.8493 166.112 441.081 139.774 418.645 246.41 PRESSAVG: 47013000 -12.8874 45.9247 33.6356 45.9247 12.9619 58.3821 33.6356 58.3821 -10.9738 GPRESSAVG: 47013000 -11.882 43.7882 31.9301 46.4043 13.4057 56.9348 32.0242 60.7811 -10.2456 TIMING: 47013000 CPU: 80654.5, 0.00976537/step Wall: 80654.5, 0.00976538/step, 8.10255 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47013000 1947.2543 10408.7959 6920.9096 83.9822 -81760.5719 736.9762 0.0000 0.0000 24313.3570 -37349.2968 308.9773 -61662.6537 -37181.3901 308.8377 168.0701 177.8437 349362.9325 -3.6331 -2.9073 PRESSURE: 47013500 -864.818 243.419 151.92 243.419 -243.693 170.689 151.92 170.689 -301.652 GPRESSURE: 47013500 -834.937 229.91 212.093 218 -161.839 146.802 218.121 140.906 -323.354 PRESSAVG: 47013500 -65.1935 24.7737 23.9084 24.7737 15.8552 12.0018 23.9084 12.0018 -10.5806 GPRESSAVG: 47013500 -64.6065 24.9095 23.6394 24.4137 17.1979 12.2778 26.2378 11.4713 -10.5841 TIMING: 47013500 CPU: 80659.4, 0.00970929/step Wall: 80659.4, 0.00970929/step, 8.05467 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47013500 1880.5952 10429.4801 6909.9863 93.2633 -81324.2739 466.2531 0.0000 0.0000 24526.1381 -37018.5579 311.6814 -61544.6959 -36837.3152 310.1126 -470.0546 -440.0435 350852.0837 -19.9730 -19.3309 LDB: ============= START OF LOAD BALANCING ============== 80663.5 LDB: ============== END OF LOAD BALANCING =============== 80663.5 LDB: =============== DONE WITH MIGRATION ================ 80663.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80663.9 LDB: Largest compute 2619 load 0.043725 is 13.3% of average load 0.329183 LDB: Average compute 0.012465 is 3.8% of average load 0.329183 LDB: TIME 80663.9 LOAD: AVG 0.329183 MAX 0.353437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80663.9 LOAD: AVG 0.329183 MAX 0.353437 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80663.9 LOAD: AVG 0.329183 MAX 0.34844 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80663.9 LDB: =============== DONE WITH MIGRATION ================ 80663.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47014000 12.4664 -43.715 -21.4856 -43.715 75.3773 116.149 -21.4856 116.149 -9.58193 GPRESSURE: 47014000 -106.453 -28.6119 16.439 -18.8515 117.258 18.7843 -33.3455 53.4109 85.0546 PRESSAVG: 47014000 -10.6967 12.4716 12.9823 12.4716 29.3186 26.0987 12.9823 26.0987 -30.42 GPRESSAVG: 47014000 -11.04 12.4669 11.8463 11.2495 30.1838 25.208 11.6075 24.5637 -33.0848 TIMING: 47014000 CPU: 80664.2, 0.00970339/step Wall: 80664.2, 0.00970339/step, 8.04842 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47014000 1857.4055 10431.1820 6907.5241 112.2866 -81589.3257 767.1224 0.0000 0.0000 24366.8140 -37146.9912 309.6566 -61513.8052 -36972.5519 310.8689 26.0872 31.9533 351862.5216 -3.9327 -4.6470 PRESSURE: 47014500 -278.224 -196.598 40.1669 -196.598 175.564 -265.017 40.1669 -265.017 -58.5582 GPRESSURE: 47014500 -359.853 -5.15522 -56.5724 -127.828 292.463 -388.458 -29.6726 -256.931 -87.6986 PRESSAVG: 47014500 -55.4608 17.0307 16.7669 17.0307 59.0944 -6.70996 16.7669 -6.70996 28.764 GPRESSAVG: 47014500 -55.1198 15.7274 17.2981 14.5397 59.7655 -6.30267 18.4484 -5.98954 28.6991 TIMING: 47014500 CPU: 80669.1, 0.00975995/step Wall: 80669.1, 0.00975995/step, 8.09398 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47014500 1891.9757 10219.5574 6896.1400 85.8975 -81385.9558 573.6152 0.0000 0.0000 24427.5739 -37291.1963 310.4288 -61718.7701 -37113.8018 310.0029 -53.7392 -51.6964 350628.0634 10.7992 11.1149 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 -473.422 206.628 -147.003 206.628 152.081 27.3725 -147.003 27.3725 170.008 GPRESSURE: 47015000 -363.495 119.109 -0.592746 48.3933 214.887 78.8212 -220.608 -198.828 25.7546 PRESSAVG: 47015000 -87.0773 -20.5119 3.86564 -20.5119 31.1049 42.9364 3.86564 42.9364 10.7682 GPRESSAVG: 47015000 -86.6414 -22.0218 4.66724 -19.8499 31.0943 42.9981 2.4272 42.5693 9.9059 TIMING: 47015000 CPU: 80674, 0.00976726/step Wall: 80674, 0.00976726/step, 8.09868 hours remaining, 3951.871094 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: 47015000 1850.6166 10443.3399 6924.5442 86.5420 -81327.4510 546.5235 0.0000 0.0000 24347.2050 -37128.6798 309.4074 -61475.8848 -36960.6537 308.0700 -50.4442 -40.9510 352643.1831 -15.0681 -15.2137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47015000 LDB: ============= START OF LOAD BALANCING ============== 80679.1 LDB: ============== END OF LOAD BALANCING =============== 80679.1 LDB: =============== DONE WITH MIGRATION ================ 80679.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80679.5 LDB: Largest compute 782 load 0.042123 is 12.8% of average load 0.328781 LDB: Average compute 0.012419 is 3.8% of average load 0.328781 LDB: TIME 80679.5 LOAD: AVG 0.328781 MAX 0.355138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80679.5 LOAD: AVG 0.328781 MAX 0.355138 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80679.5 LOAD: AVG 0.328781 MAX 0.348348 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80679.5 LDB: =============== DONE WITH MIGRATION ================ 80679.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47015500 -91.4953 54.0793 -189.088 54.0793 117.338 320.73 -189.088 320.73 -323.45 GPRESSURE: 47015500 -58.8093 18.493 26.3989 166.463 58.3575 429.466 -228.654 392.3 -234.685 PRESSAVG: 47015500 -37.6515 16.1358 -45.0654 16.1358 -6.67389 74.9127 -45.0654 74.9127 -1.63291 GPRESSAVG: 47015500 -36.5986 15.9636 -44.8141 15.0032 -9.96502 74.3959 -44.7323 76.9627 -1.1671 TIMING: 47015500 CPU: 80678.8, 0.00971319/step Wall: 80678.8, 0.00971319/step, 8.05251 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47015500 1915.6179 10379.0564 6884.6013 100.4404 -81557.5893 793.5454 0.0000 0.0000 24268.5667 -37215.7611 308.4081 -61484.3278 -37034.1345 309.5495 -99.2027 -78.3790 350723.0472 -15.3194 -15.9102 PRESSURE: 47016000 22.2652 36.5608 255.055 36.5608 -344.335 168.957 255.055 168.957 -673.379 GPRESSURE: 47016000 51.3683 -0.0351464 234.413 -98.8657 -366.619 34.6523 57.0124 210.412 -628.375 PRESSAVG: 47016000 -10.4422 13.7427 -6.59448 13.7427 48.9919 94.1805 -6.59448 94.1805 20.4342 GPRESSAVG: 47016000 -10.9324 14.3815 -3.68015 15.1417 48.3306 93.0744 -8.07861 94.9776 21.0462 TIMING: 47016000 CPU: 80683.7, 0.00968026/step Wall: 80683.7, 0.00968026/step, 8.02386 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47016000 1945.9767 10402.1711 6974.8977 81.6284 -81489.9280 573.4057 0.0000 0.0000 24419.9227 -37091.9257 310.3316 -61511.8483 -36912.7884 309.3496 -331.8162 -314.5419 350068.6379 19.6613 19.4815 PRESSURE: 47016500 395.468 18.7739 500.67 18.7739 -83.239 -66.8268 500.67 -66.8268 59.0013 GPRESSURE: 47016500 335.221 -67.3097 348.523 -107.478 71.4732 -119.185 302.179 159.572 27.3005 PRESSAVG: 47016500 -55.6107 -8.05057 -10.7575 -8.05057 -1.30305 17.8288 -10.7575 17.8288 12.3785 GPRESSAVG: 47016500 -57.2479 -10.3878 -11.8558 -10.3532 -0.758864 18.138 -8.94148 17.1327 12.8788 TIMING: 47016500 CPU: 80688.5, 0.0097484/step Wall: 80688.5, 0.0097484/step, 8.07898 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47016500 1905.9203 10376.3660 6973.0097 77.3895 -81566.2706 716.8408 0.0000 0.0000 24385.7174 -37131.0268 309.8969 -61516.7442 -36936.7536 310.5421 123.7435 144.6649 350872.3790 -14.8451 -15.0427 LDB: ============= START OF LOAD BALANCING ============== 80694.6 LDB: ============== END OF LOAD BALANCING =============== 80694.6 LDB: =============== DONE WITH MIGRATION ================ 80694.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80695 LDB: Largest compute 2522 load 0.041393 is 12.6% of average load 0.329028 LDB: Average compute 0.012442 is 3.8% of average load 0.329028 LDB: TIME 80695 LOAD: AVG 0.329028 MAX 0.358442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80695 LOAD: AVG 0.329028 MAX 0.358442 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80695 LOAD: AVG 0.329028 MAX 0.346703 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80695 LDB: =============== DONE WITH MIGRATION ================ 80695 Info: useSync: 1 useProxySync: 0 PRESSURE: 47017000 167.497 -327.221 396.49 -327.221 193.633 104.856 396.49 104.856 -60.3889 GPRESSURE: 47017000 128.696 -113.907 309.03 -199.285 166.34 270.897 245.828 191.49 6.23339 PRESSAVG: 47017000 82.1627 -4.32246 -43.1777 -4.32246 -94.9873 -5.20086 -43.1777 -5.20086 -13.6987 GPRESSAVG: 47017000 82.3416 -2.21825 -40.8771 -5.52525 -95.3335 -4.42067 -42.5981 -3.27636 -14.9625 TIMING: 47017000 CPU: 80693.4, 0.00970911/step Wall: 80693.4, 0.00970911/step, 8.04508 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47017000 1927.5526 10462.2544 6895.6750 93.5749 -81690.1240 798.9078 0.0000 0.0000 24460.0888 -37052.0704 310.8420 -61512.1592 -36874.0675 310.1805 100.2469 100.4231 350564.3685 -8.8411 -9.3181 PRESSURE: 47017500 -367.536 -236.52 75.1705 -236.52 -33.8717 5.4699 75.1705 5.4699 171.984 GPRESSURE: 47017500 -317.815 -265.591 75.8503 -172.583 20.9993 33.4387 77.4668 102.496 114.333 PRESSAVG: 47017500 41.2924 28.9639 -49.4071 28.9639 -10.0362 -9.89034 -49.4071 -9.89034 -1.12897 GPRESSAVG: 47017500 41.4374 28.0147 -49.9901 28.4921 -11.7174 -9.3082 -49.0849 -9.95793 -2.57491 TIMING: 47017500 CPU: 80698.3, 0.00970958/step Wall: 80698.3, 0.00970958/step, 8.04411 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47017500 1932.2485 10393.5122 6971.9486 94.8605 -81668.1975 552.0218 0.0000 0.0000 24403.2241 -37320.3818 310.1193 -61723.6059 -37144.9314 310.2540 -76.4747 -60.8276 349485.1031 10.0424 9.0483 PRESSURE: 47018000 478.693 133.003 275.467 133.003 229.435 140.236 275.467 140.236 269.703 GPRESSURE: 47018000 491.322 133.588 384.846 196.346 239.584 123.151 180.714 62.631 288.244 PRESSAVG: 47018000 -17.2903 24.1002 -6.59285 24.1002 -23.5218 42.7287 -6.59285 42.7287 46.276 GPRESSAVG: 47018000 -15.9425 24.6408 -7.29007 22.76 -25.3416 41.7075 -7.39235 45.2743 46.1461 TIMING: 47018000 CPU: 80703.1, 0.00974885/step Wall: 80703.1, 0.00974885/step, 8.0753 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47018000 1911.5049 10469.3549 6964.8198 90.3945 -81625.0723 694.3000 0.0000 0.0000 24265.3681 -37229.3302 308.3675 -61494.6983 -37051.3273 309.9261 325.9433 339.7167 349872.6317 1.8213 1.6207 PRESSURE: 47018500 -618.803 116.925 -255.519 116.925 83.4598 99.6193 -255.519 99.6193 32.6743 GPRESSURE: 47018500 -505.778 217.711 -197.366 114.827 -24.0662 -38.0356 -110.003 74.0938 63.5964 PRESSAVG: 47018500 38.0032 10.5919 5.54197 10.5919 26.8387 18.2708 5.54197 18.2708 27.9698 GPRESSAVG: 47018500 37.8875 12.3204 4.02552 10.6636 26.9714 17.6696 5.32634 15.9837 29.2689 TIMING: 47018500 CPU: 80708, 0.00977958/step Wall: 80708, 0.00977958/step, 8.0994 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47018500 1874.5992 10534.0287 6924.2723 85.1222 -81558.1438 460.3225 0.0000 0.0000 24379.8368 -37299.9620 309.8221 -61679.7988 -37116.5149 311.1832 -167.5562 -155.4158 349489.7837 30.9372 31.3760 LDB: ============= START OF LOAD BALANCING ============== 80710.2 LDB: ============== END OF LOAD BALANCING =============== 80710.2 LDB: =============== DONE WITH MIGRATION ================ 80710.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80710.6 LDB: Largest compute 2796 load 0.042903 is 13.0% of average load 0.330224 LDB: Average compute 0.012480 is 3.8% of average load 0.330224 LDB: TIME 80710.6 LOAD: AVG 0.330224 MAX 0.355653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80710.6 LOAD: AVG 0.330224 MAX 0.355653 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80710.6 LOAD: AVG 0.330224 MAX 0.349417 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80710.6 LDB: =============== DONE WITH MIGRATION ================ 80710.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47019000 -217.689 285.084 149.925 285.084 65.3515 346.078 149.925 346.078 -476.291 GPRESSURE: 47019000 -137.339 146.19 172.203 313.62 -93.8692 215.742 230.284 312.103 -347.97 PRESSAVG: 47019000 5.42564 27.5007 -4.64428 27.5007 16.1999 -28.9467 -4.64428 -28.9467 27.9069 GPRESSAVG: 47019000 4.78269 26.0601 -3.5327 28.3371 17.0413 -28.2435 -2.28242 -27.1527 25.2704 TIMING: 47019000 CPU: 80712.9, 0.00975054/step Wall: 80712.9, 0.00975054/step, 8.07399 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47019000 1932.6050 10482.1907 6903.9724 88.4671 -81683.6218 763.5914 0.0000 0.0000 24434.7793 -37078.0159 310.5204 -61512.7952 -36901.7830 310.2537 -209.5429 -193.0596 349368.4295 16.5108 15.6981 PRESSURE: 47019500 304.528 -133.123 210.661 -133.123 -150.612 385.362 210.661 385.362 -251.351 GPRESSURE: 47019500 259.429 -257.924 204.866 98.9151 -106.246 300.179 284.521 166.033 -158.138 PRESSAVG: 47019500 -17.2206 2.0839 49.6731 2.0839 35.0055 37.9637 49.6731 37.9637 -30.7031 GPRESSAVG: 47019500 -17.8087 4.23708 48.7579 2.76105 33.138 37.8931 48.6427 38.09 -31.3515 TIMING: 47019500 CPU: 80717.7, 0.00963672/step Wall: 80717.7, 0.00963672/step, 7.9784 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47019500 1912.6988 10429.9166 6872.4814 89.0907 -81716.7079 776.8579 0.0000 0.0000 24527.6467 -37108.0159 311.7005 -61635.6626 -36932.0929 310.1388 -32.4782 -1.6516 351427.1089 -4.3061 -5.3407 PRESSURE: 47020000 80.4076 -18.6164 -22.3439 -18.6164 -285.338 -172.268 -22.3439 -172.268 236.618 GPRESSURE: 47020000 174.994 -49.368 59.1068 51.1538 -279.72 -259.196 -124.697 -128.626 178.323 PRESSAVG: 47020000 33.4188 40.0507 -43.1782 40.0507 4.69269 -3.755 -43.1782 -3.755 2.43539 GPRESSAVG: 47020000 31.9584 41.0086 -42.1711 39.8813 4.61051 -4.402 -43.1978 -3.28406 2.76176 TIMING: 47020000 CPU: 80722.5, 0.00966045/step Wall: 80722.5, 0.00966045/step, 7.9967 hours remaining, 3951.871094 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: 47020000 1815.5619 10424.4032 6920.6317 95.6276 -81457.8287 438.8364 0.0000 0.0000 24424.9264 -37337.8414 310.3951 -61762.7679 -37152.5449 309.1143 10.5626 24.5323 350997.6366 13.5156 13.1102 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 ============== 80725.7 LDB: ============== END OF LOAD BALANCING =============== 80725.7 LDB: =============== DONE WITH MIGRATION ================ 80725.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80726.1 LDB: Largest compute 2527 load 0.045910 is 13.9% of average load 0.329555 LDB: Average compute 0.012436 is 3.8% of average load 0.329555 LDB: TIME 80726.1 LOAD: AVG 0.329555 MAX 0.351722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80726.1 LOAD: AVG 0.329555 MAX 0.351722 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80726.1 LOAD: AVG 0.329555 MAX 0.348956 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80726.1 LDB: =============== DONE WITH MIGRATION ================ 80726.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47020500 -121.611 398.874 -57.0172 398.874 -189.866 236.146 -57.0172 236.146 136.935 GPRESSURE: 47020500 -109.708 526.469 -108.337 356.386 25.3796 206.631 -18.5344 137.992 35.782 PRESSAVG: 47020500 -36.2534 -18.0095 -5.14121 -18.0095 -60.2383 -3.05865 -5.14121 -3.05865 8.2792 GPRESSAVG: 47020500 -36.9062 -17.7256 -4.45904 -17.6594 -59.3451 -0.540146 -6.65377 -4.0754 6.57872 TIMING: 47020500 CPU: 80727.4, 0.00973227/step Wall: 80727.4, 0.00973227/step, 8.05481 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47020500 1844.3155 10542.9506 6912.8508 94.5465 -81452.6116 604.1900 0.0000 0.0000 24404.8653 -37048.8928 310.1402 -61453.7581 -36868.7483 310.2577 -58.1806 -16.1821 351321.6879 -29.4042 -29.8909 PRESSURE: 47021000 62.7923 200.15 -138.473 200.15 -117.355 83.1256 -138.473 83.1256 45.087 GPRESSURE: 47021000 19.0063 148.317 -61.2497 241.532 29.5334 27.6393 73.6279 198.236 -65.0176 PRESSAVG: 47021000 -36.9196 71.4495 -29.6681 71.4495 12.0672 16.279 -29.6681 16.279 14.6424 GPRESSAVG: 47021000 -36.3154 70.6909 -30.9008 71.4366 11.772 15.4377 -30.6196 13.9992 13.4772 TIMING: 47021000 CPU: 80732.2, 0.00963686/step Wall: 80732.2, 0.00963686/step, 7.9745 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47021000 1920.5700 10415.9238 6898.6605 103.9418 -81284.1331 448.6361 0.0000 0.0000 24165.4452 -37330.9556 307.0976 -61496.4008 -37158.7525 309.4489 -3.1587 -5.4926 350078.5594 -3.4033 -3.6887 PRESSURE: 47021500 -318.465 -112.287 -476.806 -112.287 -290.072 271.819 -476.806 271.819 112.626 GPRESSURE: 47021500 -206.779 -230.344 -410.552 -89.0926 -195.907 228.734 -404.661 75.8817 16.8432 PRESSAVG: 47021500 79.1344 32.6492 13.374 32.6492 -71.1848 30.4864 13.374 30.4864 -3.21176 GPRESSAVG: 47021500 76.2878 31.364 13.4025 31.1487 -71.0872 32.5633 14.0912 33.5641 -2.82932 TIMING: 47021500 CPU: 80737, 0.00958904/step Wall: 80737, 0.00958903/step, 7.93359 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47021500 1882.2159 10362.0459 6871.3473 90.3055 -81350.8932 527.6145 0.0000 0.0000 24306.8001 -37310.5642 308.8940 -61617.3643 -37132.9516 309.3543 -165.3037 -128.6145 351026.2737 1.5793 0.7904 LDB: ============= START OF LOAD BALANCING ============== 80741.1 LDB: ============== END OF LOAD BALANCING =============== 80741.1 LDB: =============== DONE WITH MIGRATION ================ 80741.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80741.5 LDB: Largest compute 2612 load 0.043473 is 13.2% of average load 0.330311 LDB: Average compute 0.012557 is 3.8% of average load 0.330311 LDB: TIME 80741.5 LOAD: AVG 0.330311 MAX 0.361344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80741.5 LOAD: AVG 0.330311 MAX 0.361344 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80741.5 LOAD: AVG 0.330311 MAX 0.349363 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80741.5 LDB: =============== DONE WITH MIGRATION ================ 80741.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47022000 591.209 -43.8628 141.397 -43.8628 390.217 65.5849 141.397 65.5849 -71.8644 GPRESSURE: 47022000 638.696 -76.587 153.783 -43.6111 392.295 64.7782 200.716 99.5975 -77.8773 PRESSAVG: 47022000 27.6177 -61.8318 -55.5173 -61.8318 -24.889 -92.7193 -55.5173 -92.7193 62.6393 GPRESSAVG: 47022000 28.1202 -58.7442 -55.9806 -62.4537 -26.9344 -93.6521 -51.9355 -92.0608 64.5634 TIMING: 47022000 CPU: 80741.9, 0.00969142/step Wall: 80741.9, 0.00969142/step, 8.01696 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47022000 1901.4756 10381.7396 6904.8948 91.0727 -81638.1684 672.4803 0.0000 0.0000 24344.4232 -37342.0822 309.3721 -61686.5054 -37166.5926 308.7944 303.1872 317.7046 349775.9026 21.7893 21.9164 PRESSURE: 47022500 -232.09 -219.35 39.6872 -219.35 38.7608 -22.5144 39.6872 -22.5144 460.141 GPRESSURE: 47022500 -313.504 -140.809 -136.54 -278.864 160.819 -17.8195 24.3545 -124.254 515.742 PRESSAVG: 47022500 -3.64371 -3.87561 -8.21081 -3.87561 4.2199 -13.3019 -8.21081 -13.3019 -5.30497 GPRESSAVG: 47022500 -5.19355 -6.22536 -8.52128 -0.986004 4.59446 -13.0112 -10.4706 -12.45 -6.46803 TIMING: 47022500 CPU: 80746.7, 0.0097126/step Wall: 80746.7, 0.0097126/step, 8.03313 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47022500 1915.0196 10506.5643 6919.5398 87.4081 -81292.1197 564.7238 0.0000 0.0000 24458.6478 -36840.2164 310.8237 -61298.8642 -36666.9233 310.7206 88.9374 121.0189 349497.8787 -1.5763 -2.3557 PRESSURE: 47023000 371.749 296.574 65.0258 296.574 69.0038 155.562 65.0258 155.562 -67.3414 GPRESSURE: 47023000 298.297 313.707 -103.786 171.365 117.084 -96.6351 129.044 143.929 -35.5588 PRESSAVG: 47023000 22.5124 52.9505 11.7605 52.9505 1.7722 22.8238 11.7605 22.8238 -17.7799 GPRESSAVG: 47023000 22.9643 54.6057 10.2572 51.8185 1.38442 25.358 10.4763 20.8171 -17.9061 TIMING: 47023000 CPU: 80751.6, 0.00971088/step Wall: 80751.6, 0.00971088/step, 8.03036 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47023000 1909.3660 10277.1597 6963.9922 84.4367 -81725.2473 820.2783 0.0000 0.0000 24439.1485 -37230.8660 310.5759 -61670.0144 -37051.4712 310.5987 124.4706 126.6072 349706.8730 2.1682 2.1475 LDB: ============= START OF LOAD BALANCING ============== 80756.7 LDB: ============== END OF LOAD BALANCING =============== 80756.7 LDB: =============== DONE WITH MIGRATION ================ 80756.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80757.1 LDB: Largest compute 98 load 0.042941 is 13.0% of average load 0.330291 LDB: Average compute 0.012520 is 3.8% of average load 0.330291 LDB: TIME 80757.1 LOAD: AVG 0.330291 MAX 0.358714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80757.1 LOAD: AVG 0.330291 MAX 0.358714 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80757.1 LOAD: AVG 0.330291 MAX 0.349809 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80757.1 LDB: =============== DONE WITH MIGRATION ================ 80757.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47023500 291.654 -119.196 151.239 -119.196 68.6321 -69.4291 151.239 -69.4291 144.116 GPRESSURE: 47023500 210.686 27.1245 235.635 -114.261 255.667 -110.271 51.3949 13.818 84.3681 PRESSAVG: 47023500 21.1985 2.87768 -43.3786 2.87768 -25.4185 43.7997 -43.3786 43.7997 19.2179 GPRESSAVG: 47023500 21.493 0.990111 -43.3248 3.1416 -27.0882 42.8765 -42.6171 44.303 19.5937 TIMING: 47023500 CPU: 80756.5, 0.00975051/step Wall: 80756.5, 0.00975051/step, 8.06178 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47023500 1948.7593 10368.9459 6943.6556 103.2107 -81620.6055 816.7232 0.0000 0.0000 24622.9110 -36816.3997 312.9112 -61439.3108 -36641.2254 309.7685 168.1340 183.5736 350177.4221 4.9993 4.6661 PRESSURE: 47024000 -177.791 270.186 -265.944 270.186 -461.537 -339.02 -265.944 -339.02 33.5021 GPRESSURE: 47024000 -91.922 293.514 -377.714 226.689 -323.265 -147.87 -316.127 -272.192 -134.49 PRESSAVG: 47024000 27.8138 -35.7703 28.5479 -35.7703 -1.5659 -2.37084 28.5479 -2.37084 -9.04244 GPRESSAVG: 47024000 27.1955 -35.0231 24.8825 -33.3726 -0.948285 -0.448639 28.7686 -2.97171 -8.39699 TIMING: 47024000 CPU: 80761.3, 0.00974237/step Wall: 80761.3, 0.00974237/step, 8.05369 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47024000 1870.1684 10564.1585 6928.7487 86.9090 -81323.4187 467.5750 0.0000 0.0000 24683.0668 -36722.7923 313.6756 -61405.8591 -36536.2810 311.3572 -201.9420 -183.2256 349972.1559 5.7352 5.9501 PRESSURE: 47024500 614.407 174.752 -31.9671 174.752 -321.966 -54.1541 -31.9671 -54.1541 244.157 GPRESSURE: 47024500 620.054 74.5015 34.7688 138.883 -302.332 -15.2698 -185.406 89.2062 237.766 PRESSAVG: 47024500 59.2091 -12.1243 18.2464 -12.1243 -73.7814 -56.8425 18.2464 -56.8425 -3.42375 GPRESSAVG: 47024500 58.1988 -13.0647 18.4815 -13.6639 -74.6226 -57.7322 17.0462 -56.2477 -4.68731 TIMING: 47024500 CPU: 80766.2, 0.00969399/step Wall: 80766.2, 0.00969399/step, 8.01236 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47024500 1862.4774 10454.0983 6969.2078 109.5812 -81340.7795 680.7239 0.0000 0.0000 24293.6029 -36971.0882 308.7263 -61264.6910 -36787.3824 311.2387 178.8659 185.1627 350373.0903 -5.9987 -7.0370 LDB: ============= START OF LOAD BALANCING ============== 80772.3 LDB: ============== END OF LOAD BALANCING =============== 80772.3 LDB: =============== DONE WITH MIGRATION ================ 80772.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80772.7 LDB: Largest compute 2522 load 0.043504 is 13.1% of average load 0.331266 LDB: Average compute 0.012472 is 3.8% of average load 0.331266 LDB: TIME 80772.7 LOAD: AVG 0.331266 MAX 0.358498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80772.7 LOAD: AVG 0.331266 MAX 0.358498 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80772.7 LOAD: AVG 0.331266 MAX 0.350126 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80772.7 LDB: =============== DONE WITH MIGRATION ================ 80772.7 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 910.576 -368.913 -126.319 -368.913 875.148 229.113 -126.319 229.113 227.823 GPRESSURE: 47025000 1135.65 -473.776 -69.9009 -376.423 749.051 169.518 -98.5026 277.918 183.439 PRESSAVG: 47025000 103.256 -31.0989 36.1083 -31.0989 -121.264 27.5458 36.1083 27.5458 7.457 GPRESSAVG: 47025000 105.156 -30.708 36.8098 -32.5342 -123.029 28.0256 36.2705 26.0286 7.64593 TIMING: 47025000 CPU: 80771.1, 0.00979422/step Wall: 80771.1, 0.00979422/step, 8.09384 hours remaining, 3951.871094 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: 47025000 1893.0737 10559.4547 6930.1555 84.1461 -81569.9123 738.8306 0.0000 0.0000 24399.9436 -36964.3082 310.0777 -61364.2517 -36793.5726 311.5112 671.1825 689.3786 349740.0292 -3.5171 -3.4090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47025000 PRESSURE: 47025500 -322.321 -347.166 369.274 -347.166 588.286 51.6158 369.274 51.6158 -172.763 GPRESSURE: 47025500 -232.934 -293.75 356.262 -481.332 546.097 153.387 554.846 124.575 -95.8293 PRESSAVG: 47025500 21.8031 -36.459 46.2726 -36.459 -63.4139 39.641 46.2726 39.641 -15.8344 GPRESSAVG: 47025500 22.5718 -35.7465 45.0258 -38.4297 -62.5891 39.7826 45.9717 39.2671 -16.4847 TIMING: 47025500 CPU: 80775.9, 0.00966349/step Wall: 80775.9, 0.00966349/step, 7.98446 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47025500 1927.4581 10254.8763 6926.3672 74.1642 -81529.1972 607.7325 0.0000 0.0000 24375.6666 -37362.9324 309.7691 -61738.5990 -37191.9408 310.3508 31.0674 72.4446 350307.6260 -19.1484 -18.8340 PRESSURE: 47026000 414.769 65.8077 144.675 65.8077 -170.325 293.828 144.675 293.828 270.245 GPRESSURE: 47026000 484.62 236.278 27.4073 178.083 -153.841 185.824 119.827 168.794 260.014 PRESSAVG: 47026000 31.8452 -26.6564 -11.3044 -26.6564 33.1647 -57.1689 -11.3044 -57.1689 13.7736 GPRESSAVG: 47026000 32.7613 -27.3071 -11.4328 -27.5121 34.4664 -56.2733 -9.52234 -57.2915 14.2393 TIMING: 47026000 CPU: 80780.8, 0.00971459/step Wall: 80780.8, 0.00971459/step, 8.02533 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47026000 1867.8923 10290.2031 6904.0740 91.4276 -81985.1935 1005.1438 0.0000 0.0000 24219.4239 -37607.0287 307.7836 -61826.4526 -37432.6341 307.9374 171.5633 196.9309 349515.8142 26.2612 27.1557 PRESSURE: 47026500 41.7176 33.8197 -88.3824 33.8197 49.1237 -520.929 -88.3824 -520.929 11.3639 GPRESSURE: 47026500 135.097 19.7714 -130.708 92.9412 149.939 -520.512 25.1388 -442.854 -57.9732 PRESSAVG: 47026500 -6.50192 25.0869 20.9697 25.0869 54.5071 -23.3814 20.9697 -23.3814 -8.2208 GPRESSAVG: 47026500 -5.85872 24.3731 21.5423 25.894 54.6167 -22.0401 19.6261 -23.8022 -7.00003 TIMING: 47026500 CPU: 80785.6, 0.00969327/step Wall: 80785.6, 0.00969328/step, 8.00638 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47026500 1895.1493 10534.5523 6945.1028 84.1162 -81748.6655 711.4235 0.0000 0.0000 24393.6097 -37184.7116 309.9972 -61578.3213 -37010.9705 309.1992 34.0684 75.6876 349524.3400 13.2615 13.9193 LDB: ============= START OF LOAD BALANCING ============== 80787.8 LDB: ============== END OF LOAD BALANCING =============== 80787.8 LDB: =============== DONE WITH MIGRATION ================ 80787.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80788.2 LDB: Largest compute 2522 load 0.044757 is 13.6% of average load 0.329868 LDB: Average compute 0.012482 is 3.8% of average load 0.329868 LDB: TIME 80788.2 LOAD: AVG 0.329868 MAX 0.355532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80788.2 LOAD: AVG 0.329868 MAX 0.355532 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80788.2 LOAD: AVG 0.329868 MAX 0.349159 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80788.2 LDB: =============== DONE WITH MIGRATION ================ 80788.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47027000 427.691 -38.636 232.379 -38.636 503.101 55.1081 232.379 55.1081 53.5485 GPRESSURE: 47027000 457.553 -181.295 177.321 50.2466 441.37 102.576 198.909 72.2019 124.682 PRESSAVG: 47027000 24.4479 45.2305 -30.7419 45.2305 -19.3593 -71.7552 -30.7419 -71.7552 5.25037 GPRESSAVG: 47027000 24.2849 45.4388 -31.1503 46.8574 -21.9122 -71.5457 -30.0297 -72.8523 5.39435 TIMING: 47027000 CPU: 80790.5, 0.00975156/step Wall: 80790.5, 0.00975156/step, 8.05316 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47027000 1894.1908 10419.0179 6964.2611 95.7332 -81642.4803 706.5836 0.0000 0.0000 24447.4117 -37115.2821 310.6809 -61562.6938 -36938.0019 310.2503 328.1134 341.2014 348892.8069 3.4463 2.5890 PRESSURE: 47027500 155.701 -119.893 103.777 -119.893 -562.665 56.2564 103.777 56.2564 -536.393 GPRESSURE: 47027500 161.198 10.416 124.321 -162.839 -486.34 34.8809 4.87276 20.5993 -531.967 PRESSAVG: 47027500 0.422957 -6.6032 -81.1639 -6.6032 -39.7175 -20.1847 -81.1639 -20.1847 18.2913 GPRESSAVG: 47027500 0.836105 -5.13303 -82.4452 -6.1252 -39.1359 -20.9341 -81.4678 -20.5631 19.6442 TIMING: 47027500 CPU: 80795.3, 0.00971861/step Wall: 80795.3, 0.00971861/step, 8.0246 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47027500 1915.3010 10436.6790 6928.0315 86.9083 -81480.3559 392.2681 0.0000 0.0000 24382.8585 -37338.3095 309.8605 -61721.1680 -37164.5464 309.2395 -314.4523 -285.7033 350757.3355 -7.0011 -6.2185 PRESSURE: 47028000 -22.8542 193.774 -53.3966 193.774 -250.149 -65.6285 -53.3966 -65.6285 60.4914 GPRESSURE: 47028000 12.9331 106.094 -115.604 139.631 -296.342 -109.67 182.728 15.2174 137.982 PRESSAVG: 47028000 36.4082 -33.7308 -3.46118 -33.7308 -22.2959 10.8466 -3.46118 10.8466 9.6838 GPRESSAVG: 47028000 37.9026 -33.8479 -2.95985 -35.6372 -21.8194 10.4653 -3.63741 10.5501 10.1784 TIMING: 47028000 CPU: 80800.2, 0.00966569/step Wall: 80800.2, 0.00966569/step, 7.97957 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47028000 1870.0193 10489.1411 6977.0120 88.7288 -81735.8847 712.5969 0.0000 0.0000 24645.2061 -36953.1805 313.1945 -61598.3866 -36773.0992 309.9969 -70.8372 -48.4755 351007.1742 7.9320 8.7539 LDB: ============= START OF LOAD BALANCING ============== 80803.3 LDB: ============== END OF LOAD BALANCING =============== 80803.3 LDB: =============== DONE WITH MIGRATION ================ 80803.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80803.7 LDB: Largest compute 98 load 0.044195 is 13.4% of average load 0.329227 LDB: Average compute 0.012456 is 3.8% of average load 0.329227 LDB: TIME 80803.7 LOAD: AVG 0.329227 MAX 0.358722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80803.7 LOAD: AVG 0.329227 MAX 0.358722 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80803.7 LOAD: AVG 0.329227 MAX 0.348819 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80803.7 LDB: =============== DONE WITH MIGRATION ================ 80803.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47028500 -500.705 -130.243 36.9704 -130.243 -65.1165 -117.12 36.9704 -117.12 45.0894 GPRESSURE: 47028500 -347.004 -257.238 73.4193 -52.9683 -69.6247 -273.575 -122.006 -99.486 20.6016 PRESSAVG: 47028500 -69.737 -37.0722 -17.9195 -37.0722 22.6052 0.77705 -17.9195 0.77705 -6.11236 GPRESSAVG: 47028500 -70.438 -37.8676 -18.2688 -34.854 24.176 -0.208053 -20.8002 2.10591 -6.3758 TIMING: 47028500 CPU: 80805, 0.00972145/step Wall: 80805, 0.00972145/step, 8.02425 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47028500 1877.3201 10408.9914 6943.0558 93.8497 -81470.2368 572.6708 0.0000 0.0000 24359.5931 -37214.7558 309.5649 -61574.3490 -37044.2320 310.4615 -173.5775 -132.0090 351090.6456 -17.7480 -17.5459 PRESSURE: 47029000 -130.763 263.747 241.018 263.747 -327.636 240.05 241.018 240.05 -519.725 GPRESSURE: 47029000 -132.2 378.432 83.2334 312.363 -323.529 189.766 399.444 78.1521 -491.194 PRESSAVG: 47029000 52.4347 6.56167 4.73163 6.56167 30.5765 -9.00439 4.73163 -9.00439 -21.3232 GPRESSAVG: 47029000 52.3646 6.98187 2.20207 3.29683 30.4038 -7.12581 4.91911 -10.537 -20.5054 TIMING: 47029000 CPU: 80809.9, 0.0097151/step Wall: 80809.9, 0.0097151/step, 8.01765 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47029000 1964.8017 10317.5903 6901.8828 71.2522 -81615.6927 607.4964 0.0000 0.0000 24411.2847 -37341.3846 310.2218 -61752.6692 -37161.5064 309.7230 -326.0412 -315.6411 350170.4372 20.5627 20.7544 PRESSURE: 47029500 505.049 -79.3497 275.307 -79.3497 -11.7041 56.9423 275.307 56.9423 420.177 GPRESSURE: 47029500 561.545 22.7268 330.516 -138.909 56.2692 7.74239 463.775 -60.1065 328.598 PRESSAVG: 47029500 -20.3857 -30.8366 4.59963 -30.8366 35.3513 49.5787 4.59963 49.5787 -22.4805 GPRESSAVG: 47029500 -20.2449 -29.932 4.8121 -29.677 32.7899 48.3674 4.89762 49.0826 -20.6693 TIMING: 47029500 CPU: 80814.7, 0.0096321/step Wall: 80814.7, 0.0096321/step, 7.94782 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47029500 1901.2489 10378.4254 6950.9024 75.3228 -81638.0394 610.3984 0.0000 0.0000 24552.4854 -37169.2560 312.0162 -61721.7413 -36997.2702 309.5785 304.5073 315.4707 349402.5015 -2.5049 -2.7081 LDB: ============= START OF LOAD BALANCING ============== 80818.8 LDB: ============== END OF LOAD BALANCING =============== 80818.8 LDB: =============== DONE WITH MIGRATION ================ 80818.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80819.2 LDB: Largest compute 100 load 0.045220 is 13.7% of average load 0.329943 LDB: Average compute 0.012453 is 3.8% of average load 0.329943 LDB: TIME 80819.2 LOAD: AVG 0.329943 MAX 0.353873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80819.2 LOAD: AVG 0.329943 MAX 0.353873 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80819.2 LOAD: AVG 0.329943 MAX 0.349274 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80819.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80819.2 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 -550.5 64.7954 -218.394 64.7954 -398.377 403.754 -218.394 403.754 -104.986 GPRESSURE: 47030000 -538.38 110.218 -118.744 90.6095 -284.383 273.698 -453.478 240.372 -174.078 PRESSAVG: 47030000 -45.1941 -50.7422 10.329 -50.7422 -16.8042 24.7116 10.329 24.7116 12.3922 GPRESSAVG: 47030000 -44.4238 -50.046 11.206 -50.9775 -14.9228 25.0215 9.30628 25.6073 12.9222 TIMING: 47030000 CPU: 80819.6, 0.00978862/step Wall: 80819.6, 0.00978862/step, 8.07561 hours remaining, 3951.871094 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: 47030000 1894.4856 10483.9099 6894.8742 93.9626 -81432.0987 476.9458 0.0000 0.0000 24392.7529 -37195.1676 309.9863 -61587.9205 -37012.5340 310.8374 -351.2878 -332.2802 350780.3391 -16.5354 -15.4748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47030000 PRESSURE: 47030500 224.544 74.4995 216.974 74.4995 200.883 6.42409 216.974 6.42409 150.974 GPRESSURE: 47030500 178.549 89.7728 197.539 -7.11975 327.781 -36.1071 -9.77006 123.306 56.5467 PRESSAVG: 47030500 27.2415 -28.63 -28.9838 -28.63 -46.1039 -1.95478 -28.9838 -1.95478 22.4744 GPRESSAVG: 47030500 26.2466 -28.1814 -29.6513 -29.2992 -46.6689 -1.18624 -27.5691 -2.31904 22.2828 TIMING: 47030500 CPU: 80824.4, 0.00964486/step Wall: 80824.4, 0.00964486/step, 7.95567 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47030500 1818.6826 10359.2637 7001.6116 93.7790 -81420.5660 658.4343 0.0000 0.0000 24483.2499 -37005.5449 311.1363 -61488.7949 -36833.1567 310.2136 192.1336 187.6258 350543.2862 1.2040 0.6202 PRESSURE: 47031000 -253.804 -185.515 -168.74 -185.515 -142.62 112.042 -168.74 112.042 -108.991 GPRESSURE: 47031000 -122.739 -87.6819 -181.095 -230.685 -215.054 25.2649 -125.305 210.255 -149.611 PRESSAVG: 47031000 -21.2815 28.4219 -55.5783 28.4219 -20.5111 -13.043 -55.5783 -13.043 -7.82894 GPRESSAVG: 47031000 -21.6711 26.9507 -54.6609 27.0672 -22.1028 -13.7826 -54.3708 -15.2897 -6.01911 TIMING: 47031000 CPU: 80829.2, 0.00962792/step Wall: 80829.2, 0.00962792/step, 7.94036 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47031000 1859.2356 10442.6180 6921.3839 88.3125 -81212.0271 479.9389 0.0000 0.0000 24423.5372 -36997.0009 310.3775 -61420.5381 -36824.2618 310.0985 -168.4718 -162.4682 351654.2006 -16.5405 -16.5977 LDB: ============= START OF LOAD BALANCING ============== 80834.3 LDB: ============== END OF LOAD BALANCING =============== 80834.3 LDB: =============== DONE WITH MIGRATION ================ 80834.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80834.7 LDB: Largest compute 98 load 0.042320 is 12.8% of average load 0.330170 LDB: Average compute 0.012460 is 3.8% of average load 0.330170 LDB: TIME 80834.7 LOAD: AVG 0.33017 MAX 0.354796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80834.7 LOAD: AVG 0.33017 MAX 0.354796 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80834.7 LOAD: AVG 0.33017 MAX 0.349263 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80834.7 LDB: =============== DONE WITH MIGRATION ================ 80834.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47031500 -456.085 61.0786 -92.2548 61.0786 -776.917 449.859 -92.2548 449.859 -17.1051 GPRESSURE: 47031500 -450.304 12.5461 -133.252 23.215 -772.483 405.233 108.816 445.921 17.871 PRESSAVG: 47031500 1.60889 -61.6618 -13.5246 -61.6618 -3.90123 18.139 -13.5246 18.139 7.64559 GPRESSAVG: 47031500 1.26253 -63.6383 -13.6219 -61.6579 -2.18227 17.1752 -14.2413 18.5907 5.39288 TIMING: 47031500 CPU: 80834.1, 0.0096604/step Wall: 80834.1, 0.0096604/step, 7.96581 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47031500 1897.5999 10427.7574 6950.5535 101.2306 -81229.7039 403.2852 0.0000 0.0000 24300.9429 -37148.3345 308.8195 -61449.2774 -36969.2016 310.4418 -416.7023 -401.6389 351526.1567 1.7844 1.4910 PRESSURE: 47032000 110.537 3.24346 284.588 3.24346 -497.327 17.8913 284.588 17.8913 356.86 GPRESSURE: 47032000 1.67067 64.2159 278.948 32.6527 -297.022 24.0363 284.955 -6.92265 376.086 PRESSAVG: 47032000 37.2032 16.6622 -3.63807 16.6622 -5.09918 65.2092 -3.63807 65.2092 -3.88619 GPRESSAVG: 47032000 36.2373 16.354 -4.77452 14.4046 -4.9756 63.2827 -3.72476 63.6473 -2.62512 TIMING: 47032000 CPU: 80839, 0.00978409/step Wall: 80839, 0.00978409/step, 8.06644 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47032000 1949.6844 10367.5103 6962.3139 91.2402 -81438.7039 457.1873 0.0000 0.0000 24487.2172 -37123.5506 311.1867 -61610.7678 -36943.1413 310.3212 -9.9769 26.9115 349610.8202 9.4059 9.5455 PRESSURE: 47032500 242.803 -104.922 -33.8205 -104.922 -191.283 -127.45 -33.8205 -127.45 36.857 GPRESSURE: 47032500 372.771 -229.483 -10.1666 -122.269 -235.859 -69.519 -58.4162 -92.5794 31.7295 PRESSAVG: 47032500 7.2374 -52.6607 32.8079 -52.6607 -2.35106 54.7011 32.8079 54.7011 -0.256593 GPRESSAVG: 47032500 6.11331 -53.1753 33.6069 -52.7185 -1.14438 55.3481 32.6085 56.1885 -0.617686 TIMING: 47032500 CPU: 80843.9, 0.00978292/step Wall: 80843.9, 0.00978292/step, 8.06412 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47032500 1921.3363 10424.7198 6969.0935 87.1888 -81495.2083 575.7180 0.0000 0.0000 24491.2026 -37025.9494 311.2374 -61517.1520 -36856.0532 310.7226 29.4589 56.2141 348447.0808 1.5432 1.4504 LDB: ============= START OF LOAD BALANCING ============== 80850 LDB: ============== END OF LOAD BALANCING =============== 80850 LDB: =============== DONE WITH MIGRATION ================ 80850 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80850.4 LDB: Largest compute 100 load 0.043723 is 13.3% of average load 0.327928 LDB: Average compute 0.012435 is 3.8% of average load 0.327928 LDB: TIME 80850.4 LOAD: AVG 0.327928 MAX 0.355804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80850.4 LOAD: AVG 0.327928 MAX 0.355804 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80850.4 LOAD: AVG 0.327928 MAX 0.347349 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80850.4 LDB: =============== DONE WITH MIGRATION ================ 80850.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47033000 257.976 -200.655 -106.306 -200.655 -192.112 47.0416 -106.306 47.0416 76.5687 GPRESSURE: 47033000 330.956 -272.597 98.1604 -3.51692 -75.2056 -69.7708 -103.949 111.636 41.427 PRESSAVG: 47033000 -4.64275 -26.246 -2.77455 -26.246 27.0336 -1.60214 -2.77455 -1.60214 12.3764 GPRESSAVG: 47033000 -1.65621 -29.6832 -2.79863 -28.3618 24.7669 -2.46594 -2.5893 0.318784 12.4514 TIMING: 47033000 CPU: 80848.8, 0.00982265/step Wall: 80848.8, 0.00982265/step, 8.0955 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47033000 1945.3592 10423.7812 6951.6422 100.1922 -81473.2357 665.1901 0.0000 0.0000 24427.8389 -36959.2319 310.4322 -61387.0708 -36782.3644 311.1387 47.4774 99.0592 350914.9689 11.5891 11.8540 PRESSURE: 47033500 94.4545 -183.612 2.31802 -183.612 116.679 -122.85 2.31802 -122.85 623.263 GPRESSURE: 47033500 81.0807 -90.9117 -24.8057 -79.9541 202.595 -156.641 66.1552 -41.7364 568.955 PRESSAVG: 47033500 -29.2737 -27.2043 21.7259 -27.2043 29.3587 30.3384 21.7259 30.3384 21.5128 GPRESSAVG: 47033500 -29.3789 -27.6405 20.6361 -26.9648 29.8993 31.0627 22.832 30.7391 23.0658 TIMING: 47033500 CPU: 80853.6, 0.00967449/step Wall: 80853.6, 0.00967449/step, 7.97204 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47033500 1851.6108 10501.1609 6929.4437 88.4933 -81375.8420 557.1062 0.0000 0.0000 24233.6419 -37214.3852 307.9643 -61448.0271 -37044.0531 310.0827 278.1323 284.2101 348807.2221 7.1993 7.8621 PRESSURE: 47034000 -18.1925 -138.441 89.7587 -138.441 -176.189 -34.3806 89.7587 -34.3806 -242.786 GPRESSURE: 47034000 -36.9464 96.3745 15.3806 -309.35 -171.818 -27.0494 94.263 -70.481 -202.145 PRESSAVG: 47034000 29.787 -14.2451 -25.2224 -14.2451 14.7033 56.2455 -25.2224 56.2455 41.3164 GPRESSAVG: 47034000 29.5716 -14.1221 -26.0381 -13.289 13.7756 56.8097 -25.5874 55.9589 40.7324 TIMING: 47034000 CPU: 80858.5, 0.0097318/step Wall: 80858.5, 0.0097318/step, 8.01792 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47034000 1895.9494 10487.1975 6983.2585 102.1440 -81398.5153 317.4039 0.0000 0.0000 24248.7119 -37363.8501 308.1558 -61612.5620 -37186.9337 308.9808 -145.7224 -136.9700 348252.4929 28.6022 28.0265 PRESSURE: 47034500 -444.372 -202.123 307.313 -202.123 106.96 -361.503 307.313 -361.503 5.00994 GPRESSURE: 47034500 -204.424 -22.7948 253.318 -152.841 10.0982 -340.723 395.407 -275.418 -64.42 PRESSAVG: 47034500 19.5395 -10.3757 8.75586 -10.3757 -12.692 9.43995 8.75586 9.43995 0.655028 GPRESSAVG: 47034500 20.0761 -9.5427 9.21041 -11.7535 -12.1926 9.90027 11.6314 8.67122 1.08398 TIMING: 47034500 CPU: 80863.3, 0.00967032/step Wall: 80863.3, 0.00967032/step, 7.96593 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47034500 1885.8645 10508.5358 6949.9927 90.8148 -81468.2720 531.7598 0.0000 0.0000 24188.6834 -37312.6209 307.3929 -61501.3042 -37142.5462 309.8348 -110.8005 -86.2487 349858.8531 2.5009 2.9892 LDB: ============= START OF LOAD BALANCING ============== 80865.5 LDB: ============== END OF LOAD BALANCING =============== 80865.5 LDB: =============== DONE WITH MIGRATION ================ 80865.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80865.9 LDB: Largest compute 782 load 0.041620 is 12.6% of average load 0.330041 LDB: Average compute 0.012495 is 3.8% of average load 0.330041 LDB: TIME 80865.9 LOAD: AVG 0.330041 MAX 0.353457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80865.9 LOAD: AVG 0.330041 MAX 0.353457 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80865.9 LOAD: AVG 0.330041 MAX 0.349187 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80865.9 LDB: =============== DONE WITH MIGRATION ================ 80865.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47035000 -250.551 -138.892 88.6994 -138.892 412.121 -230.923 88.6994 -230.923 160.341 GPRESSURE: 47035000 -256.258 13.5175 43.9337 -55.835 397.479 -302.646 -61.6247 109.108 236.713 PRESSAVG: 47035000 -33.6275 13.7476 8.0757 13.7476 -2.16705 39.1606 8.0757 39.1606 19.449 GPRESSAVG: 47035000 -33.385 13.677 7.37329 14.1502 -1.91369 40.9737 8.35663 39.9726 19.2523 TIMING: 47035000 CPU: 80868.2, 0.00978462/step Wall: 80868.2, 0.00978462/step, 8.05872 hours remaining, 3951.871094 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: 47035000 1880.1716 10391.9540 6968.0803 96.6411 -81639.4522 730.1427 0.0000 0.0000 24236.1261 -37336.3364 307.9958 -61572.4624 -37166.7434 309.3532 107.3035 125.9779 350676.0601 -5.4485 -5.3488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47035000 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: 47035500 -625.858 157.48 14.7702 157.48 -461.525 -240.131 14.7702 -240.131 -193.939 GPRESSURE: 47035500 -559.793 64.9117 116.552 56.5523 -323.931 -184.351 0.793717 -213.077 -321.271 PRESSAVG: 47035500 -46.5009 42.0593 -16.2657 42.0593 61.9813 65.906 -16.2657 65.906 -16.0287 GPRESSAVG: 47035500 -49.5345 41.8507 -16.2504 41.89 64.2555 65.8035 -16.9747 64.4467 -16.3507 TIMING: 47035500 CPU: 80873, 0.00967853/step Wall: 80873, 0.00967853/step, 7.97 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47035500 1935.2968 10444.6798 6960.1323 87.8153 -81460.7131 543.4662 0.0000 0.0000 24361.5460 -37127.7767 309.5897 -61489.3227 -36954.2117 310.0046 -427.1072 -401.6648 351079.3247 -0.1828 -0.5432 PRESSURE: 47036000 256.433 142.908 -87.7328 142.908 -67.4721 -200.877 -87.7328 -200.877 109.036 GPRESSURE: 47036000 391.131 75.0924 -258.922 206.484 -104.54 -2.19537 -24.8792 -93.1419 170.25 PRESSAVG: 47036000 -36.0887 -17.2754 -22.3868 -17.2754 40.3398 11.443 -22.3868 11.443 23.5123 GPRESSAVG: 47036000 -33.8188 -17.3388 -22.9192 -17.6886 41.015 12.9132 -21.6089 12.6533 25.3103 TIMING: 47036000 CPU: 80877.9, 0.00972785/step Wall: 80877.9, 0.00972785/step, 8.00926 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47036000 1915.4212 10369.4601 6941.3284 86.1784 -81427.4436 570.0239 0.0000 0.0000 24359.6563 -37185.3754 309.5657 -61545.0317 -36998.9289 309.4924 99.3323 152.2804 351150.5834 9.2544 10.8355 LDB: ============= START OF LOAD BALANCING ============== 80881.1 LDB: ============== END OF LOAD BALANCING =============== 80881.1 LDB: =============== DONE WITH MIGRATION ================ 80881.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80881.4 LDB: Largest compute 2621 load 0.045482 is 13.8% of average load 0.328995 LDB: Average compute 0.012441 is 3.8% of average load 0.328995 LDB: TIME 80881.4 LOAD: AVG 0.328995 MAX 0.353398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80881.5 LOAD: AVG 0.328995 MAX 0.353398 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80881.5 LOAD: AVG 0.328995 MAX 0.348559 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80881.5 LDB: =============== DONE WITH MIGRATION ================ 80881.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47036500 -580.777 -7.45922 53.2678 -7.45922 199.426 -11.3823 53.2678 -11.3823 -150.483 GPRESSURE: 47036500 -574.502 123.967 -27.9902 15.0007 226.63 72.565 281.243 -13.4201 -162.219 PRESSAVG: 47036500 -29.2247 -42.1574 15.7535 -42.1574 72.4307 43.3158 15.7535 43.3158 -10.3773 GPRESSAVG: 47036500 -30.153 -45.157 16.8873 -42.9891 70.7061 41.5886 14.4133 42.6305 -11.4062 TIMING: 47036500 CPU: 80882.7, 0.00966495/step Wall: 80882.7, 0.00966494/step, 7.95613 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47036500 1890.1383 10510.2359 6959.8806 91.3044 -81411.7275 459.0901 0.0000 0.0000 24442.4071 -37058.6712 310.6173 -61501.0783 -36882.8787 309.4384 -177.2781 -170.0307 349824.8981 10.9429 9.7156 PRESSURE: 47037000 568.815 123.964 -166.324 123.964 722.016 36.0446 -166.324 36.0446 94.8808 GPRESSURE: 47037000 511.522 -23.4636 -191.612 224.196 704.926 110.879 -244.731 300.88 214.351 PRESSAVG: 47037000 5.35316 -29.1984 12.7006 -29.1984 -20.6067 2.07843 12.7006 2.07843 12.2165 GPRESSAVG: 47037000 5.8481 -30.1816 13.4705 -29.581 -19.9526 2.43857 11.1496 4.39493 11.1024 TIMING: 47037000 CPU: 80887.6, 0.00977105/step Wall: 80887.6, 0.00977105/step, 8.04212 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47037000 1879.0701 10533.9771 6960.2781 86.5046 -81729.2547 829.5670 0.0000 0.0000 24406.2376 -37033.6202 310.1576 -61439.8577 -36859.3596 310.4608 461.9040 476.9330 350155.1589 -1.0124 -1.0007 PRESSURE: 47037500 159.283 125.268 -72.5509 125.268 347.558 316.762 -72.5509 316.762 596.144 GPRESSURE: 47037500 41.4173 -93.8714 -74.4042 152.809 389.927 334.987 88.4594 205.488 635.398 PRESSAVG: 47037500 -12.438 27.1325 72.1658 27.1325 -7.44367 30.3939 72.1658 30.3939 4.14048 GPRESSAVG: 47037500 -13.3931 27.8007 72.5465 26.81 -9.86968 32.4469 72.8961 29.4724 4.89761 TIMING: 47037500 CPU: 80892.5, 0.00971222/step Wall: 80892.5, 0.00971222/step, 7.99235 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47037500 1906.0930 10451.4073 6950.5561 84.8683 -81722.2958 711.7510 0.0000 0.0000 24537.8676 -37079.7527 311.8304 -61617.6203 -36891.8212 310.3922 367.6620 355.5810 349986.6795 -5.2471 -6.1217 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 132 load 0.042894 is 12.9% of average load 0.332113 LDB: Average compute 0.012485 is 3.8% of average load 0.332113 LDB: TIME 80897 LOAD: AVG 0.332113 MAX 0.357567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80897 LOAD: AVG 0.332113 MAX 0.357567 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80897 LOAD: AVG 0.332113 MAX 0.351151 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80897 LDB: =============== DONE WITH MIGRATION ================ 80897 Info: useSync: 1 useProxySync: 0 PRESSURE: 47038000 -96.9244 43.9031 1.01234 43.9031 -70.3746 -193.696 1.01234 -193.696 -410.838 GPRESSURE: 47038000 22.7461 151.559 -86.1887 56.6775 -127.339 -315.087 110.879 -145.838 -385.038 PRESSAVG: 47038000 -3.02183 43.8202 58.7419 43.8202 -12.0307 26.7638 58.7419 26.7638 5.09771 GPRESSAVG: 47038000 -2.47133 44.9595 58.7472 43.0377 -11.6957 26.2581 58.5172 27.4639 4.21005 TIMING: 47038000 CPU: 80897.4, 0.00977275/step Wall: 80897.4, 0.00977275/step, 8.0408 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47038000 1880.3120 10466.9918 6979.0594 92.6352 -81453.1116 656.8414 0.0000 0.0000 24355.3115 -37021.9604 309.5105 -61377.2719 -36841.8702 310.0105 -192.7123 -163.2103 351402.6684 -3.3183 -3.3190 PRESSURE: 47038500 -322.711 -90.8294 386.858 -90.8294 77.4287 34.1664 386.858 34.1664 538.265 GPRESSURE: 47038500 -165.225 86.0526 499.479 -259.741 113.49 -163.251 224.964 21.6809 486.428 PRESSAVG: 47038500 104.415 25.5824 20.7214 25.5824 -43.312 44.7223 20.7214 44.7223 4.49814 GPRESSAVG: 47038500 104.658 24.7216 21.7242 27.8913 -43.1809 46.37 19.2118 45.3098 4.88677 TIMING: 47038500 CPU: 80902.2, 0.00969539/step Wall: 80902.2, 0.00969539/step, 7.97581 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47038500 1895.6878 10407.8140 6946.4773 94.2737 -81429.3749 541.8423 0.0000 0.0000 24542.9420 -37000.3379 311.8949 -61543.2798 -36826.3209 309.8264 97.6611 144.8978 350176.0768 21.8672 22.1212 PRESSURE: 47039000 93.8634 116.612 2.92882 116.612 165.479 -97.775 2.92882 -97.775 218.135 GPRESSURE: 47039000 189.622 75.9381 -68.5021 -57.1872 117.85 -131.355 5.72583 -58.1743 251.08 PRESSAVG: 47039000 38.908 -9.43288 39.1873 -9.43288 -43.8661 6.27172 39.1873 6.27172 -13.987 GPRESSAVG: 47039000 40.1731 -12.4674 38.8456 -8.6915 -43.0454 6.3833 39.2746 7.36294 -13.0366 TIMING: 47039000 CPU: 80907.1, 0.00970333/step Wall: 80907.1, 0.00970333/step, 7.98099 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47039000 1834.4853 10386.6813 6987.5476 87.4652 -81617.5862 811.5268 0.0000 0.0000 24172.2099 -37337.6701 307.1836 -61509.8800 -37169.0449 309.1364 159.1589 186.1840 349951.6662 -6.3151 -5.3030 LDB: ============= START OF LOAD BALANCING ============== 80912.2 LDB: ============== END OF LOAD BALANCING =============== 80912.2 LDB: =============== DONE WITH MIGRATION ================ 80912.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80912.5 LDB: Largest compute 100 load 0.042760 is 12.9% of average load 0.331566 LDB: Average compute 0.012472 is 3.8% of average load 0.331566 LDB: TIME 80912.5 LOAD: AVG 0.331566 MAX 0.364351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80912.6 LOAD: AVG 0.331566 MAX 0.364351 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80912.6 LOAD: AVG 0.331566 MAX 0.350273 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80912.6 LDB: =============== DONE WITH MIGRATION ================ 80912.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47039500 391.055 209.911 254.921 209.911 43.6582 197.955 254.921 197.955 89.3644 GPRESSURE: 47039500 577.597 255.406 149.569 200.994 -63.1483 54.65 314.374 275.488 79.9093 PRESSAVG: 47039500 -22.549 52.916 -0.66549 52.916 0.444027 -53.238 -0.66549 -53.238 -0.514161 GPRESSAVG: 47039500 -21.9058 53.2361 -1.00062 51.9375 0.974459 -53.6975 -1.39709 -53.6543 -0.189438 TIMING: 47039500 CPU: 80911.9, 0.00968155/step Wall: 80911.9, 0.00968155/step, 7.96173 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47039500 1883.5635 10397.7954 6909.6252 100.3916 -81635.3163 699.9513 0.0000 0.0000 24496.8560 -37147.1332 311.3092 -61643.9893 -36977.1082 308.7517 174.6925 198.1193 349657.3113 -7.5397 -7.0403 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 -400.21 495.869 112.388 495.869 80.4443 258.564 112.388 258.564 217.522 GPRESSURE: 47040000 -370.85 224.935 142.685 370.971 13.8429 347.838 28.826 446.344 277.299 PRESSAVG: 47040000 -45.2304 13.5569 24.1301 13.5569 55.8645 72.3302 24.1301 72.3302 -2.191 GPRESSAVG: 47040000 -44.4387 11.8533 25.0423 16.3219 55.1346 72.4787 24.952 73.0245 -2.47557 TIMING: 47040000 CPU: 80916.8, 0.00974403/step Wall: 80916.8, 0.00974403/step, 8.01176 hours remaining, 3951.871094 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: 47040000 1901.4672 10426.3052 6946.6212 92.2748 -81478.4910 582.6679 0.0000 0.0000 24255.5661 -37273.5887 308.2429 -61529.1548 -37096.2501 309.4098 -34.0814 -26.5695 349539.8360 2.8144 2.7401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47040000 PRESSURE: 47040500 -147.622 -41.3349 -34.8348 -41.3349 -621.677 -90.4555 -34.8348 -90.4555 -674.663 GPRESSURE: 47040500 -278 -139.052 -20.4185 114.941 -560.103 -228.187 72.616 9.4721 -577.336 PRESSAVG: 47040500 -37.0332 -5.30818 8.87793 -5.30818 -0.702649 33.7954 8.87793 33.7954 22.4566 GPRESSAVG: 47040500 -35.6795 -4.65432 10.9324 -5.02073 -0.716165 31.6491 8.66715 36.1617 22.5609 TIMING: 47040500 CPU: 80921.7, 0.00980912/step Wall: 80921.7, 0.00980912/step, 8.06392 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47040500 1957.0636 10412.5891 6971.8609 85.1488 -81339.7618 311.7438 0.0000 0.0000 24372.8234 -37228.5322 309.7330 -61601.3556 -37048.3144 309.2406 -481.3207 -471.8130 350035.4871 -5.0931 -4.6116 LDB: ============= START OF LOAD BALANCING ============== 80927.7 LDB: ============== END OF LOAD BALANCING =============== 80927.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80927.7 LDB: ============= START OF LOAD BALANCING ============== 80928.1 LDB: Largest compute 91 load 0.047469 is 14.4% of average load 0.329649 LDB: Average compute 0.012480 is 3.8% of average load 0.329649 LDB: TIME 80928.1 LOAD: AVG 0.329649 MAX 0.352133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80928.1 LOAD: AVG 0.329649 MAX 0.352133 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80928.1 LOAD: AVG 0.329649 MAX 0.348746 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80928.1 LDB: =============== DONE WITH MIGRATION ================ 80928.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47041000 -193.487 165.174 -89.0834 165.174 481.268 166.27 -89.0834 166.27 -158.668 GPRESSURE: 47041000 -18.332 298.447 -111.34 52.5204 377.169 168.77 -72.1411 284.184 -119.518 PRESSAVG: 47041000 1.21491 11.9685 38.011 11.9685 -26.8637 -6.45952 38.011 -6.45952 -0.58209 GPRESSAVG: 47041000 2.16419 13.0872 39.5795 12.8919 -27.7529 -7.27194 38.3825 -4.50592 0.615319 TIMING: 47041000 CPU: 80926.6, 0.00974609/step Wall: 80926.6, 0.00974609/step, 8.01074 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47041000 1921.0872 10330.4585 6950.3489 88.2436 -81861.9519 696.9805 0.0000 0.0000 24400.1627 -37474.6704 310.0804 -61874.8331 -37299.9474 308.7857 43.0375 79.7729 349469.2268 -8.7436 -8.3245 PRESSURE: 47041500 262.416 103.619 -55.4312 103.619 635.351 163.378 -55.4312 163.378 98.8413 GPRESSURE: 47041500 308.51 55.5605 -103.858 108.404 589.914 162.348 -20.2543 151.045 144.798 PRESSAVG: 47041500 13.4699 2.6469 33.4136 2.6469 -15.2694 28.4218 33.4136 28.4218 25.0495 GPRESSAVG: 47041500 13.182 1.50004 31.6871 2.21751 -15.7582 28.0876 33.7348 30.4837 24.5391 TIMING: 47041500 CPU: 80931.4, 0.00966093/step Wall: 80931.4, 0.00966093/step, 7.9394 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47041500 1840.1711 10267.2368 6991.1079 86.7100 -81397.6158 638.2096 0.0000 0.0000 24362.1651 -37212.0154 309.5976 -61574.1805 -37035.1806 308.6689 332.2029 347.7406 349840.2627 7.7500 7.3209 PRESSURE: 47042000 -43.8974 110.316 203.518 110.316 112.671 -154.793 203.518 -154.793 -307.375 GPRESSURE: 47042000 35.9634 134.145 269.258 68.149 66.3934 -280.784 98.4517 -101.623 -294.003 PRESSAVG: 47042000 40.8098 52.3665 72.3223 52.3665 14.2956 68.4193 72.3223 68.4193 -21.8685 GPRESSAVG: 47042000 41.7849 54.0973 74.2498 52.4659 16.1602 69.4997 73.9047 68.9156 -22.4874 TIMING: 47042000 CPU: 80936.2, 0.00971582/step Wall: 80936.2, 0.00971582/step, 7.98316 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47042000 1913.5984 10447.9775 6983.0575 85.5543 -81753.4777 641.2550 0.0000 0.0000 24579.3771 -37102.6579 312.3579 -61682.0349 -36923.9306 310.2331 -79.5339 -63.8819 350099.8499 11.0790 11.8192 PRESSURE: 47042500 350.664 83.9907 171.485 83.9907 -527.651 167.496 171.485 167.496 -190.188 GPRESSURE: 47042500 315.958 53.7142 50.8345 -2.47152 -509.753 44.5371 31.028 53.5698 -137.079 PRESSAVG: 47042500 -7.13624 5.65142 33.2764 5.65142 -11.8234 3.36008 33.2764 3.36008 -9.20609 GPRESSAVG: 47042500 -6.86557 4.10029 34.2411 6.74638 -13.1281 2.82182 30.8663 2.0957 -10.3508 TIMING: 47042500 CPU: 80941.1, 0.00970492/step Wall: 80941.1, 0.00970492/step, 7.97286 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47042500 1901.7412 10441.5014 6999.0996 84.9356 -81244.8165 298.2555 0.0000 0.0000 24542.4713 -36976.8119 311.8889 -61519.2832 -36796.3628 311.0402 -122.3914 -110.2914 348740.1612 -9.3886 -10.1148 LDB: ============= START OF LOAD BALANCING ============== 80943.3 LDB: ============== END OF LOAD BALANCING =============== 80943.3 LDB: =============== DONE WITH MIGRATION ================ 80943.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80943.7 LDB: Largest compute 2797 load 0.041531 is 12.5% of average load 0.331623 LDB: Average compute 0.012541 is 3.8% of average load 0.331623 LDB: TIME 80943.7 LOAD: AVG 0.331623 MAX 0.357222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80943.7 LOAD: AVG 0.331623 MAX 0.357222 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80943.7 LOAD: AVG 0.331623 MAX 0.35095 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80943.7 LDB: =============== DONE WITH MIGRATION ================ 80943.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47043000 63.1218 19.3691 -336.084 19.3691 -307.835 -91.6204 -336.084 -91.6204 -672.179 GPRESSURE: 47043000 4.90289 -79.5447 -244.907 -12.2922 -315.168 -8.65809 -307.826 -60.7764 -498.553 PRESSAVG: 47043000 34.0987 -3.30203 -4.42344 -3.30203 -34.2571 74.5018 -4.42344 74.5018 -0.646464 GPRESSAVG: 47043000 33.2746 -4.26315 -4.21248 -3.87375 -34.6221 74.8514 -2.13279 75.3006 -0.66689 TIMING: 47043000 CPU: 80946, 0.00974725/step Wall: 80946, 0.00974725/step, 8.00628 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47043000 1949.1635 10552.6413 6942.8374 93.6197 -81174.7200 382.4368 0.0000 0.0000 24312.8020 -36941.2194 308.9703 -61254.0213 -36760.5799 311.2104 -305.6305 -269.6060 350040.9342 -0.2683 -0.6715 PRESSURE: 47043500 -532.373 3.98161 -49.4043 3.98161 -143.755 110.671 -49.4043 110.671 -317.782 GPRESSURE: 47043500 -468.024 -8.09193 -48.1581 -13.5319 -265.74 100.972 92.2738 210.965 -215.438 PRESSAVG: 47043500 -0.777098 42.4846 59.2305 42.4846 17.91 31.2349 59.2305 31.2349 -16.499 GPRESSAVG: 47043500 -1.15078 42.1612 57.7528 40.5061 17.4122 30.9464 61.1829 28.8441 -18.7306 TIMING: 47043500 CPU: 80950.8, 0.00967535/step Wall: 80950.8, 0.00967535/step, 7.94588 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47043500 1971.8492 10428.3381 6972.5106 82.6084 -81330.8249 469.8281 0.0000 0.0000 24519.9300 -36885.7602 311.6025 -61405.6903 -36704.0538 311.1279 -331.3034 -316.4004 350573.6286 0.2113 -0.8231 PRESSURE: 47044000 498.403 290.302 477.636 290.302 -268.64 -110.975 477.636 -110.975 331.644 GPRESSURE: 47044000 452.413 196.51 563.52 179.159 -284.653 -99.1125 312.588 8.78344 455.514 PRESSAVG: 47044000 -26.264 32.8154 97.3285 32.8154 19.477 -33.1471 97.3285 -33.1471 -22.9491 GPRESSAVG: 47044000 -27.4641 32.1928 96.0618 34.9826 20.8158 -31.1288 96.3423 -30.4356 -21.2877 TIMING: 47044000 CPU: 80955.7, 0.00971852/step Wall: 80955.7, 0.00971852/step, 7.97998 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47044000 1929.7174 10489.1618 6935.3869 94.9775 -81231.8261 473.3175 0.0000 0.0000 24483.3125 -36825.9525 311.1371 -61309.2650 -36651.4609 310.4631 187.1356 207.7582 349666.0410 -9.9120 -9.3120 LDB: ============= START OF LOAD BALANCING ============== 80958.8 LDB: ============== END OF LOAD BALANCING =============== 80958.8 LDB: =============== DONE WITH MIGRATION ================ 80958.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80959.2 LDB: Largest compute 132 load 0.044088 is 13.3% of average load 0.331472 LDB: Average compute 0.012533 is 3.8% of average load 0.331472 LDB: TIME 80959.2 LOAD: AVG 0.331472 MAX 0.351841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80959.2 LOAD: AVG 0.331472 MAX 0.351841 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80959.2 LOAD: AVG 0.331472 MAX 0.350957 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80959.2 LDB: =============== DONE WITH MIGRATION ================ 80959.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47044500 -169.901 -35.6997 152.688 -35.6997 -21.9366 -141.692 152.688 -141.692 -223.766 GPRESSURE: 47044500 -174.263 30.5451 97.4454 -60.5041 40.1555 -224.662 110.899 -92.9311 -161.364 PRESSAVG: 47044500 16.0369 70.4827 -27.0942 70.4827 3.09025 0.489495 -27.0942 0.489495 15.9169 GPRESSAVG: 47044500 15.0659 68.7739 -23.6147 71.175 3.51694 0.225202 -26.1481 -1.77273 15.83 TIMING: 47044500 CPU: 80960.6, 0.00981361/step Wall: 80960.6, 0.00981361/step, 8.0567 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47044500 1933.4194 10314.9886 6948.7963 88.6116 -81095.8718 359.6428 0.0000 0.0000 24544.3528 -36906.0603 311.9128 -61450.4131 -36728.7073 311.3971 -138.5347 -98.4904 349581.9522 11.6814 11.4709 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 287.491 231.637 303.968 231.637 128.034 233.753 303.968 233.753 -751.454 GPRESSURE: 47045000 332.887 239.608 297.243 62.0352 110.895 256.567 222.37 78.0509 -695.868 PRESSAVG: 47045000 23.0281 7.16639 30.0038 7.16639 20.5204 -11.0848 30.0038 -11.0848 11.4449 GPRESSAVG: 47045000 21.469 5.50833 28.4843 7.26588 20.8839 -10.6406 31.8083 -10.2682 12.1793 TIMING: 47045000 CPU: 80965.5, 0.00977624/step Wall: 80965.5, 0.00977624/step, 8.02466 hours remaining, 3951.871094 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: 47045000 1899.8808 10258.6103 6913.8957 80.5665 -80967.2037 402.0815 0.0000 0.0000 24284.8261 -37127.3428 308.6147 -61412.1689 -36943.2683 310.4013 -111.9762 -84.0287 349564.1782 18.3311 18.1774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47045000 PRESSURE: 47045500 188.427 197.569 -185.08 197.569 9.58153 -98.5393 -185.08 -98.5393 248.583 GPRESSURE: 47045500 161.696 203.062 -308.461 113.476 50.016 -62.582 112.838 -116.482 344.047 PRESSAVG: 47045500 25.8046 -17.844 47.5709 -17.844 14.2304 -3.03818 47.5709 -3.03818 0.141229 GPRESSAVG: 47045500 24.4493 -17.6361 47.9773 -14.566 15.662 -3.85691 48.2774 -2.54525 -0.374076 TIMING: 47045500 CPU: 80970.3, 0.0097538/step Wall: 80970.3, 0.0097538/step, 8.00489 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47045500 1930.7977 10323.0769 6899.6647 93.5880 -81196.3348 531.3826 0.0000 0.0000 24359.8937 -37057.9313 309.5687 -61417.8249 -36889.7702 309.5183 148.8639 185.2531 349602.2799 13.3921 13.2457 LDB: ============= START OF LOAD BALANCING ============== 80974.5 LDB: ============== END OF LOAD BALANCING =============== 80974.5 LDB: =============== DONE WITH MIGRATION ================ 80974.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80974.9 LDB: Largest compute 91 load 0.044921 is 13.6% of average load 0.330552 LDB: Average compute 0.012475 is 3.8% of average load 0.330552 LDB: TIME 80974.9 LOAD: AVG 0.330552 MAX 0.356561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80974.9 LOAD: AVG 0.330552 MAX 0.356561 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80974.9 LOAD: AVG 0.330552 MAX 0.35023 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80974.9 LDB: =============== DONE WITH MIGRATION ================ 80974.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47046000 435.148 -16.8537 314.741 -16.8537 -70.2929 375.173 314.741 375.173 -407.138 GPRESSURE: 47046000 444.91 37.1251 324.821 13.8176 -19.8512 427.325 306.927 252.157 -397.735 PRESSAVG: 47046000 -34.2823 -32.5549 45.9355 -32.5549 25.8445 21.1464 45.9355 21.1464 1.73684 GPRESSAVG: 47046000 -34.3092 -32.9844 47.8308 -29.7104 24.5909 23.6493 46.1508 20.0768 0.334897 TIMING: 47046000 CPU: 80975.2, 0.00974831/step Wall: 80975.2, 0.00974831/step, 7.99903 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47046000 1859.8039 10403.0750 6950.2942 88.4600 -81275.0151 467.0852 0.0000 0.0000 24367.8113 -37138.4854 309.6693 -61506.2967 -36953.8642 309.8043 -14.0943 9.1082 349288.8333 -2.2337 -3.1278 PRESSURE: 47046500 168.22 -182.942 67.2388 -182.942 -204.691 -94.3528 67.2388 -94.3528 -382.815 GPRESSURE: 47046500 179.815 -302.495 195.231 -25.8124 -121.837 -185.271 -40.0447 -226.034 -437.31 PRESSAVG: 47046500 29.3009 -84.3458 89.8937 -84.3458 -39.9662 -4.99248 89.8937 -4.99248 -31.2631 GPRESSAVG: 47046500 27.6482 -83.9114 90.018 -86.5533 -39.4835 -5.26458 91.1083 -3.71621 -32.5133 TIMING: 47046500 CPU: 80980.1, 0.00974791/step Wall: 80980.1, 0.00974791/step, 7.99735 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47046500 1870.2214 10391.6098 6928.9099 97.1506 -81524.3418 645.0468 0.0000 0.0000 24471.7145 -37119.6889 310.9897 -61591.4034 -36939.7252 309.9306 -139.7620 -126.4440 349022.5209 -13.9762 -14.7829 PRESSURE: 47047000 382.09 9.91184 106.637 9.91184 -32.105 181.414 106.637 181.414 591.436 GPRESSURE: 47047000 465.904 47.4656 275.212 -105.265 8.92354 190.097 144.861 -27.3294 526.761 PRESSAVG: 47047000 28.5175 -67.2374 46.5159 -67.2374 -13.7315 9.51505 46.5159 9.51505 16.8172 GPRESSAVG: 47047000 28.0437 -63.689 47.5516 -65.9022 -12.6739 9.98547 47.4662 7.83494 15.7306 TIMING: 47047000 CPU: 80985, 0.00974775/step Wall: 80985, 0.00974775/step, 7.99587 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47047000 1896.3774 10412.4065 6944.9967 105.1834 -81798.2875 769.3137 0.0000 0.0000 24133.0084 -37537.0014 306.6854 -61670.0098 -37357.4399 308.9913 313.8068 333.8628 349739.8993 10.5344 10.3668 LDB: ============= START OF LOAD BALANCING ============== 80990.1 LDB: ============== END OF LOAD BALANCING =============== 80990.1 LDB: =============== DONE WITH MIGRATION ================ 80990.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80990.5 LDB: Largest compute 2612 load 0.044732 is 13.5% of average load 0.331220 LDB: Average compute 0.012461 is 3.8% of average load 0.331220 LDB: TIME 80990.5 LOAD: AVG 0.33122 MAX 0.354994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 80990.5 LOAD: AVG 0.33122 MAX 0.354994 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 80990.5 LOAD: AVG 0.33122 MAX 0.349266 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 80990.5 LDB: =============== DONE WITH MIGRATION ================ 80990.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47047500 -577.179 61.0728 -118.827 61.0728 -296.44 219.653 -118.827 219.653 152.782 GPRESSURE: 47047500 -401.263 46.9086 31.7202 11.746 -293.308 291.968 -281.055 25.0016 102.993 PRESSAVG: 47047500 45.7207 12.3623 11.0185 12.3623 -21.514 -5.46688 11.0185 -5.46688 33.6659 GPRESSAVG: 47047500 44.254 13.1887 10.8523 13.6112 -21.5948 -7.8014 12.4297 -2.64653 35.8325 TIMING: 47047500 CPU: 80989.9, 0.00978714/step Wall: 80989.9, 0.00978714/step, 8.02682 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47047500 1917.0032 10520.8757 6897.3274 105.0847 -81675.4405 553.2138 0.0000 0.0000 24387.8029 -37294.1328 309.9234 -61681.9356 -37109.7951 308.8430 -240.2791 -197.1928 349347.7922 19.2909 19.4972 PRESSURE: 47048000 -173.67 41.9007 -140.904 41.9007 -758.431 133.837 -140.904 133.837 -141.203 GPRESSURE: 47048000 -107.981 86.6807 -122.021 -86.7868 -743.165 68.0454 49.8579 124.077 -134.998 PRESSAVG: 47048000 44.1341 -23.8669 -44.7592 -23.8669 -41.0777 -12.0536 -44.7592 -12.0536 3.11036 GPRESSAVG: 47048000 43.6981 -23.1058 -46.346 -25.3129 -39.1545 -9.23962 -45.4041 -11.7529 1.52318 TIMING: 47048000 CPU: 80994.7, 0.00973604/step Wall: 80994.7, 0.00973604/step, 7.98355 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47048000 1905.8233 10462.0327 6985.2780 99.0631 -81466.1217 548.7703 0.0000 0.0000 24486.5610 -36978.5934 311.1784 -61465.1543 -36795.5693 311.0810 -357.7680 -328.7148 349832.3101 2.0556 2.0222 PRESSURE: 47048500 -531.908 44.9992 151.722 44.9992 -262.206 -274.161 151.722 -274.161 -298.487 GPRESSURE: 47048500 -390.358 41.8183 349.716 118.01 -347.409 -144.379 100.814 -232.393 -246.55 PRESSAVG: 47048500 55.3029 -57.022 37.7358 -57.022 -13.0105 -30.2266 37.7358 -30.2266 11.0928 GPRESSAVG: 47048500 54.2674 -57.1192 38.1053 -57.9977 -13.1835 -31.2432 35.7869 -31.849 11.0518 TIMING: 47048500 CPU: 80999.6, 0.00973515/step Wall: 80999.6, 0.00973515/step, 7.98147 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47048500 1878.4144 10498.9075 6941.6924 101.4109 -81153.5939 420.9795 0.0000 0.0000 24538.2071 -36773.9822 311.8347 -61312.1893 -36598.7649 311.1269 -364.2003 -328.1056 351099.8768 17.7951 17.3785 LDB: ============= START OF LOAD BALANCING ============== 81005.7 LDB: ============== END OF LOAD BALANCING =============== 81005.7 LDB: =============== DONE WITH MIGRATION ================ 81005.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81006 LDB: Largest compute 91 load 0.045651 is 13.8% of average load 0.329968 LDB: Average compute 0.012488 is 3.8% of average load 0.329968 LDB: TIME 81006.1 LOAD: AVG 0.329968 MAX 0.352673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81006.1 LOAD: AVG 0.329968 MAX 0.352673 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81006.1 LOAD: AVG 0.329968 MAX 0.349306 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81006.1 LDB: =============== DONE WITH MIGRATION ================ 81006.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47049000 43.3003 -285.981 17.6874 -285.981 13.7351 89.6346 17.6874 89.6346 66.4226 GPRESSURE: 47049000 -33.9133 -282.234 142.568 -293.82 98.9194 63.4959 201.005 -126.932 153.382 PRESSAVG: 47049000 26.2931 -23.8075 33.3434 -23.8075 -32.3886 2.66346 33.3434 2.66346 -14.4515 GPRESSAVG: 47049000 24.8075 -23.5382 31.9802 -24.3888 -32.4195 2.10592 31.8482 4.13256 -13.9548 TIMING: 47049000 CPU: 81004.5, 0.00973356/step Wall: 81004.5, 0.00973356/step, 7.97882 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47049000 1901.8050 10481.3653 6946.2584 100.2081 -81256.6412 410.9816 0.0000 0.0000 24237.8347 -37178.1882 308.0176 -61416.0229 -37004.8658 310.7631 41.1527 72.7961 350028.4011 -6.8490 -7.1889 PRESSURE: 47049500 -67.6137 -6.47342 34.7078 -6.47342 -654.646 96.022 34.7078 96.022 298.527 GPRESSURE: 47049500 -122.898 331.355 -92.2014 -88.1812 -388.057 117.935 158.614 -57.1784 131.607 PRESSAVG: 47049500 17.7043 -31.2702 -10.1912 -31.2702 -6.15195 34.334 -10.1912 34.334 21.3337 GPRESSAVG: 47049500 18.6655 -31.4344 -9.78558 -29.7985 -4.60871 34.0924 -10.349 35.5645 19.9588 TIMING: 47049500 CPU: 81009.3, 0.00973756/step Wall: 81009.3, 0.00973756/step, 7.98074 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47049500 1907.6627 10442.4985 6942.8719 94.7953 -81484.8434 640.8640 0.0000 0.0000 24350.9795 -37105.1714 309.4554 -61456.1509 -36931.9124 310.5439 -141.2445 -126.4495 350452.3670 10.9620 11.3385 WRITING COORDINATES TO DCD FILE AT STEP 47050000 WRITING COORDINATES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47050000 651.999 -164.654 -507.71 -164.654 -135.944 -137.908 -507.71 -137.908 357.105 GPRESSURE: 47050000 643.934 -120.85 -555.308 -56.5611 57.2858 -12.8907 -259.268 -79.9451 248.736 PRESSAVG: 47050000 -69.009 -12.7243 -12.5715 -12.7243 74.8638 9.63691 -12.5715 9.63691 -4.57515 GPRESSAVG: 47050000 -68.9692 -10.9809 -12.7987 -13.6288 72.6495 9.1725 -9.94842 9.23195 -4.24449 TIMING: 47050000 CPU: 81014.2, 0.00977609/step Wall: 81014.2, 0.00977609/step, 8.01096 hours remaining, 3951.871094 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: 47050000 1900.6544 10650.4747 6933.2838 97.9795 -81410.5617 480.0805 0.0000 0.0000 24156.9795 -37191.1094 306.9900 -61348.0889 -37025.1512 310.1635 291.0534 316.6520 349562.3516 0.4266 -0.1880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47050000 PRESSURE: 47050500 -50.9243 -32.4409 -40.2971 -32.4409 240.447 -345.99 -40.2971 -345.99 652.852 GPRESSURE: 47050500 116.514 -38.0875 -42.4879 -20.8941 199.169 -253.461 -170.147 -331.14 562.35 PRESSAVG: 47050500 -9.71915 5.41484 10.9017 5.41484 -3.14823 -0.95132 10.9017 -0.95132 22.7693 GPRESSAVG: 47050500 -10.8335 6.56334 11.9092 5.60605 -4.61465 -1.85793 11.1294 -2.97334 20.8644 TIMING: 47050500 CPU: 81019.1, 0.00971791/step Wall: 81019.1, 0.00971791/step, 7.96194 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47050500 1918.0227 10419.1882 6894.1491 94.6609 -81408.8386 547.6696 0.0000 0.0000 24485.0425 -37050.1057 311.1591 -61535.1482 -36871.2954 309.6107 280.7914 292.6778 350659.2476 3.3006 1.8054 LDB: ============= START OF LOAD BALANCING ============== 81021.3 LDB: ============== END OF LOAD BALANCING =============== 81021.3 LDB: =============== DONE WITH MIGRATION ================ 81021.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81021.7 LDB: Largest compute 100 load 0.043992 is 13.4% of average load 0.328756 LDB: Average compute 0.012484 is 3.8% of average load 0.328756 LDB: TIME 81021.7 LOAD: AVG 0.328756 MAX 0.353039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81021.7 LOAD: AVG 0.328756 MAX 0.353039 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81021.7 LOAD: AVG 0.328756 MAX 0.348322 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81021.7 LDB: =============== DONE WITH MIGRATION ================ 81021.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47051000 119.349 156.954 42.3394 156.954 -85.4346 -148.281 42.3394 -148.281 81.8023 GPRESSURE: 47051000 268.888 259.592 -22.1557 143.876 -89.7456 -131.894 102.109 -22.4161 10.4505 PRESSAVG: 47051000 21.9151 21.2433 -20.6228 21.2433 -0.323099 56.9993 -20.6228 56.9993 -15.004 GPRESSAVG: 47051000 19.6715 23.7629 -20.4755 20.7582 -0.0321698 58.2995 -20.4381 56.0062 -14.2384 TIMING: 47051000 CPU: 81024, 0.00984846/step Wall: 81024, 0.00984846/step, 8.06753 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47051000 1898.4734 10419.0932 6906.1669 98.0087 -81275.3374 299.5667 0.0000 0.0000 24389.8987 -37264.1299 309.9500 -61654.0285 -37084.6998 309.4084 38.5721 63.1975 349400.0654 2.1960 1.8003 PRESSURE: 47051500 454.53 -93.2262 -288.028 -93.2262 115.842 -171.831 -288.028 -171.831 25.4745 GPRESSURE: 47051500 498.447 129.552 -213.004 -289.295 114.32 -162.076 -334.473 -105.708 59.4595 PRESSAVG: 47051500 29.1535 48.931 -20.7832 48.931 29.8035 42.1312 -20.7832 42.1312 -16.208 GPRESSAVG: 47051500 28.368 46.38 -20.2566 46.4369 30.2743 42.4187 -19.2752 40.7702 -15.684 TIMING: 47051500 CPU: 81028.9, 0.00975665/step Wall: 81028.9, 0.00975665/step, 7.99097 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47051500 1913.1408 10492.0239 6954.8460 98.5419 -81558.3515 576.1514 0.0000 0.0000 24391.7613 -37131.8863 309.9737 -61523.6476 -36965.4479 309.4286 198.6154 224.0756 348019.5322 14.2497 14.3194 PRESSURE: 47052000 376.085 -88.5902 -363.146 -88.5902 -188.541 411.864 -363.146 411.864 -834.489 GPRESSURE: 47052000 278.007 -102.054 -415.406 -49.7883 -200.592 418.962 -236.008 372.78 -670.607 PRESSAVG: 47052000 31.187 -45.1319 22.7125 -45.1319 -30.2642 9.38398 22.7125 9.38398 -23.2733 GPRESSAVG: 47052000 30.5437 -43.8492 23.2153 -42.9291 -32.3005 6.94383 20.8685 9.92925 -22.7639 TIMING: 47052000 CPU: 81033.8, 0.00979711/step Wall: 81033.8, 0.00979711/step, 8.02275 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47052000 1950.4305 10542.6212 6960.8963 98.4214 -81742.6552 711.6976 0.0000 0.0000 24446.2714 -37032.3167 310.6664 -61478.5881 -36860.1288 310.2784 -215.6484 -197.7308 349436.9750 -7.4502 -8.1736 LDB: ============= START OF LOAD BALANCING ============== 81036.9 LDB: ============== END OF LOAD BALANCING =============== 81036.9 LDB: =============== DONE WITH MIGRATION ================ 81036.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81037.3 LDB: Largest compute 140 load 0.040861 is 12.4% of average load 0.329950 LDB: Average compute 0.012491 is 3.8% of average load 0.329950 LDB: TIME 81037.3 LOAD: AVG 0.32995 MAX 0.360276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81037.3 LOAD: AVG 0.32995 MAX 0.360276 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81037.3 LOAD: AVG 0.32995 MAX 0.348831 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81037.3 LDB: =============== DONE WITH MIGRATION ================ 81037.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47052500 400.755 145.363 -84.6341 145.363 182.879 249.805 -84.6341 249.805 -47.2755 GPRESSURE: 47052500 286.48 32.0052 -210.424 185.249 402.177 203.135 -37.8597 121.814 -72.7913 PRESSAVG: 47052500 -27.2324 29.0225 9.74642 29.0225 -52.1142 32.4099 9.74642 32.4099 18.0236 GPRESSAVG: 47052500 -27.3792 28.6946 9.53299 29.2943 -50.2446 33.5089 10.923 29.0643 17.7171 TIMING: 47052500 CPU: 81038.7, 0.00980379/step Wall: 81038.7, 0.00980379/step, 8.02685 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47052500 1881.3098 10470.0778 6922.3863 89.2479 -81486.0136 552.9269 0.0000 0.0000 24325.8716 -37244.1933 309.1363 -61570.0649 -37071.6413 309.7050 178.7863 205.2886 349173.5781 -20.4410 -19.9689 PRESSURE: 47053000 -125.017 -10.0757 -297.405 -10.0757 -291.798 207.152 -297.405 207.152 60.2246 GPRESSURE: 47053000 -83.3962 -2.48387 -291.673 -156.527 -361.357 294.402 -195.131 249.665 169.702 PRESSAVG: 47053000 -10.7165 24.2913 -42.6165 24.2913 -8.88493 -3.28814 -42.6165 -3.28814 20.6288 GPRESSAVG: 47053000 -9.13638 25.5277 -42.1121 22.8913 -8.94107 -3.93279 -41.443 -3.95258 20.0395 TIMING: 47053000 CPU: 81043.6, 0.00982762/step Wall: 81043.6, 0.00982762/step, 8.045 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47053000 1894.8614 10466.5673 6925.6097 94.6006 -81211.7463 423.9144 0.0000 0.0000 24286.2977 -37119.8952 308.6334 -61406.1929 -36943.6874 310.2113 -118.8636 -91.6835 350052.9411 0.3425 0.6540 PRESSURE: 47053500 -111.784 -390.463 14.1705 -390.463 123.045 173.718 14.1705 173.718 -12.8307 GPRESSURE: 47053500 -134.698 -513.009 -23.8773 -255.261 214.89 30.8156 -32.0843 221.754 -66.4321 PRESSAVG: 47053500 6.70866 4.3501 -25.4679 4.3501 15.93 -4.27145 -25.4679 -4.27145 -10.4027 GPRESSAVG: 47053500 5.62348 3.37952 -27.3894 3.9041 15.1987 -4.2444 -25.6342 -3.08399 -8.81172 TIMING: 47053500 CPU: 81048.5, 0.0097314/step Wall: 81048.5, 0.00973141/step, 7.96489 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47053500 1939.2481 10313.8803 6960.3419 102.2085 -81388.0659 569.0297 0.0000 0.0000 24438.7331 -37064.6243 310.5706 -61503.3574 -36888.9923 309.9370 -0.5233 4.5864 351066.2682 4.0787 4.0035 LDB: ============= START OF LOAD BALANCING ============== 81052.6 LDB: ============== END OF LOAD BALANCING =============== 81052.6 LDB: =============== DONE WITH MIGRATION ================ 81052.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81053 LDB: Largest compute 98 load 0.047817 is 14.5% of average load 0.329219 LDB: Average compute 0.012409 is 3.8% of average load 0.329219 LDB: TIME 81053 LOAD: AVG 0.329219 MAX 0.356771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81053 LOAD: AVG 0.329219 MAX 0.356771 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81053 LOAD: AVG 0.329219 MAX 0.34741 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81053 LDB: =============== DONE WITH MIGRATION ================ 81053 Info: useSync: 1 useProxySync: 0 PRESSURE: 47054000 34.6206 -370.654 -470.033 -370.654 168.861 96.6075 -470.033 96.6075 229.082 GPRESSURE: 47054000 45.2464 -465.355 -419.581 -98.4956 240.915 211.964 -396.421 -22.4081 194.921 PRESSAVG: 47054000 -45.2278 -17.1541 -108.56 -17.1541 -3.8581 -18.1204 -108.56 -18.1204 -22.6519 GPRESSAVG: 47054000 -43.9283 -17.5092 -108.391 -16.1938 -3.57234 -18.4538 -109.08 -18.252 -23.2933 TIMING: 47054000 CPU: 81053.3, 0.00972542/step Wall: 81053.3, 0.00972542/step, 7.95863 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47054000 1915.4267 10375.1455 6942.0607 96.6875 -81508.8695 758.6673 0.0000 0.0000 24402.6128 -37018.2691 310.1116 -61420.8819 -36845.2290 310.0722 144.1879 160.3607 351340.8849 -23.9126 -23.5980 PRESSURE: 47054500 -46.4332 156.18 -72.698 156.18 -51.2724 211.121 -72.698 211.121 -194.098 GPRESSURE: 47054500 28.6613 194.125 60.1311 231.117 -137.679 127.365 61.9164 311.454 -170.075 PRESSAVG: 47054500 -17.0895 22.1407 -58.4279 22.1407 43.418 50.7852 -58.4279 50.7852 -7.27968 GPRESSAVG: 47054500 -20.0064 21.9651 -57.2438 21.8295 44.2752 48.527 -57.7128 52.7955 -7.62343 TIMING: 47054500 CPU: 81058.2, 0.00970535/step Wall: 81058.2, 0.00970535/step, 7.94086 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47054500 1895.6339 10414.8330 6962.0595 89.9713 -81293.2715 496.5056 0.0000 0.0000 24345.5310 -37088.7372 309.3862 -61434.2683 -36906.8010 310.4270 -97.2679 -93.0309 350542.1924 6.3496 5.5484 WRITING COORDINATES TO DCD FILE AT STEP 47055000 WRITING COORDINATES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47055000 -749.524 280.044 -170.112 280.044 119.272 -46.7099 -170.112 -46.7099 643.208 GPRESSURE: 47055000 -785.419 304.613 -141.665 244.878 222.781 -70.4765 48.3527 136.792 612.254 PRESSAVG: 47055000 -66.1232 53.1929 32.4909 53.1929 48.2169 9.88752 32.4909 9.88752 14.2809 GPRESSAVG: 47055000 -65.2177 52.0693 31.8696 53.0963 46.853 10.9413 28.8353 7.86737 14.3571 TIMING: 47055000 CPU: 81063.1, 0.00977076/step Wall: 81063.1, 0.00977076/step, 7.99302 hours remaining, 3951.871094 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: 47055000 1879.7969 10432.9469 6891.7474 90.3965 -81448.2637 594.6848 0.0000 0.0000 24493.7828 -37064.9085 311.2702 -61558.6913 -36885.4238 310.0189 4.3185 16.5384 349965.6647 -1.2085 -1.3359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47055000 LDB: ============= START OF LOAD BALANCING ============== 81068.2 LDB: ============== END OF LOAD BALANCING =============== 81068.2 LDB: =============== DONE WITH MIGRATION ================ 81068.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81068.5 LDB: Largest compute 2523 load 0.044425 is 13.4% of average load 0.330905 LDB: Average compute 0.012474 is 3.8% of average load 0.330905 LDB: TIME 81068.6 LOAD: AVG 0.330905 MAX 0.357932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81068.6 LOAD: AVG 0.330905 MAX 0.357932 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81068.6 LOAD: AVG 0.330905 MAX 0.350323 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81068.6 LDB: =============== DONE WITH MIGRATION ================ 81068.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47055500 66.3577 92.1063 40.2406 92.1063 376.779 -178.213 40.2406 -178.213 -428.404 GPRESSURE: 47055500 45.5849 28.832 37.4662 24.2339 362.364 -166.004 -9.47043 -73.328 -336.166 PRESSAVG: 47055500 -51.6216 32.1803 0.538408 32.1803 11.5642 -8.44003 0.538408 -8.44003 16.5556 GPRESSAVG: 47055500 -51.6586 33.1512 0.471095 30.7865 11.7965 -6.71056 1.35519 -6.57805 16.3398 TIMING: 47055500 CPU: 81067.9, 0.00977398/step Wall: 81067.9, 0.00977398/step, 7.9943 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47055500 1920.4903 10519.5171 6870.2942 87.7907 -81456.9137 641.0277 0.0000 0.0000 24456.1995 -36961.5942 310.7926 -61417.7937 -36794.0341 310.1668 4.9110 23.9278 349656.8903 -7.8339 -7.8407 PRESSURE: 47056000 123.596 273.337 -31.3327 273.337 343.972 299.895 -31.3327 299.895 115.724 GPRESSURE: 47056000 28.8458 358.96 105.552 360.154 412.329 310.472 27.462 305.971 187.184 PRESSAVG: 47056000 -31.0653 51.8423 8.21289 51.8423 -18.5688 44.1646 8.21289 44.1646 15.1008 GPRESSAVG: 47056000 -28.7277 51.5936 6.98014 51.8222 -18.6409 43.8007 7.76712 43.3328 16.5819 TIMING: 47056000 CPU: 81072.8, 0.00969318/step Wall: 81072.8, 0.00969317/step, 7.92686 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47056000 1912.5276 10400.3705 6980.1139 89.3649 -81083.5679 512.5849 0.0000 0.0000 24343.7345 -36844.8716 309.3633 -61188.6061 -36670.7312 310.8067 194.4308 209.4528 350980.5480 -11.5111 -10.2622 PRESSURE: 47056500 -355.171 167.486 -203.27 167.486 -39.5569 -129.354 -203.27 -129.354 82.3406 GPRESSURE: 47056500 -230.926 109.764 -264.552 178.512 -94.9793 -87.048 -201.058 -263.835 132.923 PRESSAVG: 47056500 -23.1587 47.0344 36.4733 47.0344 15.065 32.9556 36.4733 32.9556 18.0662 GPRESSAVG: 47056500 -24.1363 47.054 37.0801 46.3945 14.8501 34.454 34.0945 33.575 18.9962 TIMING: 47056500 CPU: 81077.6, 0.00968981/step Wall: 81077.6, 0.00968981/step, 7.92277 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47056500 1908.7544 10422.7471 6983.3897 99.9051 -81187.6407 628.8831 0.0000 0.0000 24333.3954 -36810.5659 309.2320 -61143.9613 -36638.2044 310.8368 -104.1290 -64.3273 353697.5165 3.3242 3.2366 LDB: ============= START OF LOAD BALANCING ============== 81083.7 LDB: ============== END OF LOAD BALANCING =============== 81083.7 LDB: =============== DONE WITH MIGRATION ================ 81083.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81084.1 LDB: Largest compute 2523 load 0.043988 is 13.3% of average load 0.330194 LDB: Average compute 0.012434 is 3.8% of average load 0.330194 LDB: TIME 81084.1 LOAD: AVG 0.330194 MAX 0.360356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81084.1 LOAD: AVG 0.330194 MAX 0.360356 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81084.1 LOAD: AVG 0.330194 MAX 0.348415 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81084.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81084.1 PRESSURE: 47057000 -807.919 -143.144 -74.9714 -143.144 -190.035 85.6866 -74.9714 85.6866 -555.278 GPRESSURE: 47057000 -727.425 -92.0678 -82.3709 -166.031 -321.216 -73.5719 121.255 11.2349 -471.96 PRESSAVG: 47057000 34.144 -52.1449 -9.95201 -52.1449 -23.3476 -27.7599 -9.95201 -27.7599 -3.78882 GPRESSAVG: 47057000 34.1756 -51.0093 -9.11207 -52.4277 -24.2168 -25.9976 -9.53551 -25.5611 -3.79206 TIMING: 47057000 CPU: 81082.5, 0.00971665/step Wall: 81082.5, 0.00971665/step, 7.94336 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47057000 1936.7478 10316.2227 6955.4727 97.8336 -80934.0961 270.7386 0.0000 0.0000 24322.9526 -37034.1282 309.0992 -61357.0808 -36846.4778 310.9137 -517.7441 -506.8672 352379.8180 2.3358 2.0555 PRESSURE: 47057500 236.994 -268.46 -48.7348 -268.46 -499.95 -66.5323 -48.7348 -66.5323 -121.704 GPRESSURE: 47057500 194.455 -337.928 69.1086 -261.506 -352.762 -64.8945 -97.2663 -39.5187 -156.875 PRESSAVG: 47057500 9.38572 -48.6317 -8.48061 -48.6317 23.0106 -15.9656 -8.48061 -15.9656 11.0803 GPRESSAVG: 47057500 8.07888 -49.4483 -6.64878 -47.4377 22.2056 -13.3511 -8.03543 -18.7289 9.44669 TIMING: 47057500 CPU: 81087.3, 0.00968695/step Wall: 81087.3, 0.00968694/step, 7.91773 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47057500 1918.3990 10418.1113 6946.6194 92.1764 -81078.2129 359.1951 0.0000 0.0000 24299.6148 -37044.0970 308.8027 -61343.7117 -36862.3640 310.3632 -128.2202 -105.0607 350397.0474 14.4922 13.2437 PRESSURE: 47058000 -312.472 4.60887 255.748 4.60887 229.453 119.682 255.748 119.682 104.552 GPRESSURE: 47058000 -209.392 39.7964 122.391 74.2797 185.264 93.6283 245.586 283.641 182.389 PRESSAVG: 47058000 18.6925 -39.8124 -11.5697 -39.8124 8.3132 -7.02391 -11.5697 -7.02391 18.6163 GPRESSAVG: 47058000 18.4641 -39.9147 -11.5134 -38.0401 9.08979 -8.05552 -13.4145 -4.55325 19.2054 TIMING: 47058000 CPU: 81092.2, 0.00980416/step Wall: 81092.2, 0.00980416/step, 8.01218 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47058000 1933.7423 10423.1727 6972.8917 94.2905 -81472.0223 701.3044 0.0000 0.0000 24356.6223 -36989.9984 309.5271 -61346.6207 -36806.5685 310.4154 7.1775 52.7536 349642.5753 15.2073 15.5864 PRESSURE: 47058500 -394.752 57.0801 -0.836763 57.0801 7.56238 -96.457 -0.836763 -96.457 150.87 GPRESSURE: 47058500 -435.733 -1.60703 110.15 212.672 75.147 -7.37496 5.79875 -114.495 145.922 PRESSAVG: 47058500 -24.459 21.5037 57.8286 21.5037 20.897 8.87047 57.8286 8.87047 4.99559 GPRESSAVG: 47058500 -23.8405 19.7003 58.7354 22.8412 20.4899 7.61892 57.9882 8.26936 6.03637 TIMING: 47058500 CPU: 81097.1, 0.00976608/step Wall: 81097.1, 0.00976608/step, 7.9797 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47058500 1928.0720 10293.0398 6935.4297 89.2068 -81630.2936 735.1333 0.0000 0.0000 24459.1042 -37190.3077 310.8295 -61649.4120 -37011.9018 310.1054 -78.7733 -71.5545 350994.8114 0.4779 0.8953 LDB: ============= START OF LOAD BALANCING ============== 81099.3 LDB: ============== END OF LOAD BALANCING =============== 81099.3 LDB: =============== DONE WITH MIGRATION ================ 81099.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81099.7 LDB: Largest compute 98 load 0.044026 is 13.4% of average load 0.328722 LDB: Average compute 0.012405 is 3.8% of average load 0.328722 LDB: TIME 81099.7 LOAD: AVG 0.328722 MAX 0.352633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81099.7 LOAD: AVG 0.328722 MAX 0.352633 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81099.7 LOAD: AVG 0.328722 MAX 0.347745 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81099.7 LDB: =============== DONE WITH MIGRATION ================ 81099.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47059000 -190.798 -401.154 54.3287 -401.154 566.992 314.766 54.3287 314.766 444.375 GPRESSURE: 47059000 52.1192 -272.472 129.572 -240.824 433.105 326.521 6.09019 202.441 431.626 PRESSAVG: 47059000 -2.3295 -24.8465 50.2282 -24.8465 17.5261 -70.8463 50.2282 -70.8463 -17.3419 GPRESSAVG: 47059000 -3.15108 -22.5062 49.4419 -27.1704 17.3678 -70.6773 49.8283 -69.6878 -16.1331 TIMING: 47059000 CPU: 81102, 0.00974338/step Wall: 81102, 0.00974338/step, 7.9598 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47059000 1841.8849 10437.2848 6978.6639 111.7316 -81518.2722 758.8536 0.0000 0.0000 24433.9940 -36955.8594 310.5104 -61389.8534 -36786.1627 309.4624 273.5230 305.6166 351804.9758 -0.7151 -0.6388 PRESSURE: 47059500 -56.2954 -247.894 5.84744 -247.894 -180.127 -161.858 5.84744 -161.858 -65.8511 GPRESSURE: 47059500 64.513 -91.1269 66.8025 -274.182 -222.274 21.7591 -73.529 -70.0019 -54.8916 PRESSAVG: 47059500 -22.1 -1.40911 89.3448 -1.40911 -2.93057 -89.9478 89.3448 -89.9478 -14.6217 GPRESSAVG: 47059500 -21.3471 1.86952 86.7935 -3.18626 -2.73781 -90.197 91.3483 -91.9671 -15.8457 TIMING: 47059500 CPU: 81106.9, 0.00975808/step Wall: 81106.9, 0.00975808/step, 7.97045 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47059500 1831.3275 10388.0876 7001.0072 100.8925 -81351.6686 570.5831 0.0000 0.0000 24077.1665 -37382.6042 305.9758 -61459.7707 -37211.4994 308.9429 -100.7579 -70.8844 350122.0750 -13.2174 -13.3102 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 -61.6534 -239.58 202.33 -239.58 384.326 -307.62 202.33 -307.62 -288.836 GPRESSURE: 47060000 -202.481 -301.807 142.894 -148.201 413.347 -282.439 -63.2622 -55.5671 -99.2616 PRESSAVG: 47060000 -15.0054 18.4942 43.7061 18.4942 21.8486 -75.3294 43.7061 -75.3294 -3.48534 GPRESSAVG: 47060000 -14.4205 17.9361 42.0173 20.0357 20.873 -75.4762 42.1633 -74.729 -2.84966 TIMING: 47060000 CPU: 81111.8, 0.00991723/step Wall: 81111.8, 0.00991723/step, 8.09907 hours remaining, 3951.871094 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: 47060000 1851.2549 10279.3684 6914.0341 86.4068 -81321.6289 697.7002 0.0000 0.0000 24139.4347 -37353.4297 306.7671 -61492.8644 -37184.4599 308.0519 11.2788 37.2016 350459.5572 1.1193 1.2009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47060000 LDB: ============= START OF LOAD BALANCING ============== 81115 LDB: ============== END OF LOAD BALANCING =============== 81115 LDB: =============== DONE WITH MIGRATION ================ 81115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81115.4 LDB: Largest compute 2527 load 0.043697 is 13.2% of average load 0.330065 LDB: Average compute 0.012435 is 3.8% of average load 0.330065 LDB: TIME 81115.4 LOAD: AVG 0.330065 MAX 0.363474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81115.4 LOAD: AVG 0.330065 MAX 0.363474 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81115.4 LOAD: AVG 0.330065 MAX 0.349684 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81115.4 LDB: =============== DONE WITH MIGRATION ================ 81115.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47060500 186.693 -389.676 -110.521 -389.676 -91.9313 40.3986 -110.521 40.3986 286.203 GPRESSURE: 47060500 308.022 -227.987 -119.721 -374.146 -176.555 -50.9073 78.7827 -65.967 263.87 PRESSAVG: 47060500 -11.2703 -27.8489 39.2076 -27.8489 -45.6535 -59.7884 39.2076 -59.7884 -30.0769 GPRESSAVG: 47060500 -9.34667 -26.7706 38.2948 -29.0235 -43.0742 -58.8062 39.9704 -58.0373 -31.4615 TIMING: 47060500 CPU: 81116.7, 0.00972129/step Wall: 81116.7, 0.00972129/step, 7.9377 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47060500 1873.5211 10304.9533 6963.2408 89.2407 -81492.3420 728.8920 0.0000 0.0000 24176.2661 -37356.2279 307.2351 -61532.4940 -37183.3138 308.3740 126.9882 131.7790 351509.9188 -29.0002 -27.9608 PRESSURE: 47061000 -175.199 41.7342 -181.854 41.7342 -101.544 12.5948 -181.854 12.5948 10.8641 GPRESSURE: 47061000 -44.8049 46.3725 -205.512 123.038 -124.714 5.77366 44.8069 -169.681 -2.51685 PRESSAVG: 47061000 1.52134 -100.386 47.2565 -100.386 -13.5023 -29.4653 47.2565 -29.4653 -11.2875 GPRESSAVG: 47061000 1.74742 -102.661 48.2101 -98.8688 -11.5484 -28.3691 46.1365 -28.8596 -10.6991 TIMING: 47061000 CPU: 81121.5, 0.0097113/step Wall: 81121.5, 0.0097113/step, 7.9282 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47061000 1913.4009 10366.2558 6946.0622 87.8425 -81422.9487 544.8476 0.0000 0.0000 24431.9013 -37132.6385 310.4838 -61564.5397 -36952.6662 310.1865 -88.6263 -57.3452 351287.2587 -7.7561 -6.8334 PRESSURE: 47061500 -391.849 217.048 -227.397 217.048 -272.025 -162.19 -227.397 -162.19 -539.782 GPRESSURE: 47061500 -288.735 235.746 -158.261 195.991 -383.962 -139.794 -172.82 -149.24 -554.61 PRESSAVG: 47061500 -58.2899 -10.1646 15.1256 -10.1646 50.0606 -9.31119 15.1256 -9.31119 2.71894 GPRESSAVG: 47061500 -56.1799 -9.1127 16.581 -11.9279 51.6449 -10.3087 14.5162 -8.17035 2.36794 TIMING: 47061500 CPU: 81126.4, 0.00974804/step Wall: 81126.4, 0.00974804/step, 7.95684 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47061500 1888.3343 10509.6386 6960.5974 92.0378 -81497.1668 555.1437 0.0000 0.0000 24366.3542 -37125.0608 309.6508 -61491.4150 -36949.3074 309.0494 -401.2187 -409.1023 350397.1350 -1.8368 -0.7223 LDB: ============= START OF LOAD BALANCING ============== 81130.6 LDB: ============== END OF LOAD BALANCING =============== 81130.6 LDB: =============== DONE WITH MIGRATION ================ 81130.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81131 LDB: Largest compute 98 load 0.046673 is 14.2% of average load 0.329580 LDB: Average compute 0.012455 is 3.8% of average load 0.329580 LDB: TIME 81131 LOAD: AVG 0.32958 MAX 0.362067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81131 LOAD: AVG 0.32958 MAX 0.362067 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81131 LOAD: AVG 0.32958 MAX 0.34885 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81131 LDB: =============== DONE WITH MIGRATION ================ 81131 Info: useSync: 1 useProxySync: 0 PRESSURE: 47062000 -393.056 115.326 -133.426 115.326 35.8192 533.643 -133.426 533.643 -360.411 GPRESSURE: 47062000 -266.613 265.198 -28.7162 59.7928 12.8186 562.886 -61.5804 333.587 -432.031 PRESSAVG: 47062000 -15.9016 -45.7918 8.70431 -45.7918 -11.1396 9.40126 8.70431 9.40126 5.1409 GPRESSAVG: 47062000 -14.5463 -46.3931 9.00671 -44.9077 -11.8296 10.4786 10.2846 9.30881 4.00979 TIMING: 47062000 CPU: 81131.3, 0.00979602/step Wall: 81131.3, 0.00979603/step, 7.99465 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47062000 1934.5188 10479.7282 6942.0016 82.7748 -81451.5624 441.4241 0.0000 0.0000 24598.4530 -36972.6618 312.6003 -61571.1149 -36790.3585 310.3348 -239.2159 -228.6086 350245.3995 -7.3001 -7.4554 PRESSURE: 47062500 127.673 53.2245 360.745 53.2245 186.496 298.493 360.745 298.493 -167.055 GPRESSURE: 47062500 72.0671 11.4131 300.715 -170.553 293.947 352.44 282.217 301.365 -226.032 PRESSAVG: 47062500 -14.5321 -10.0872 38.8156 -10.0872 69.1857 76.2998 38.8156 76.2998 -27.6731 GPRESSAVG: 47062500 -16.934 -11.4583 39.1247 -8.20715 70.3723 74.2831 36.7193 76.9798 -27.8752 TIMING: 47062500 CPU: 81136.2, 0.00974086/step Wall: 81136.2, 0.00974086/step, 7.94827 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47062500 1904.4685 10338.9033 6993.0523 95.5147 -81481.5440 664.1328 0.0000 0.0000 24467.8345 -37017.6379 310.9404 -61485.4724 -36832.6736 310.7320 49.0379 46.6605 350352.0607 8.9935 8.5210 PRESSURE: 47063000 123.233 -202.923 134.328 -202.923 99.0247 -106.6 134.328 -106.6 162.424 GPRESSURE: 47063000 7.81971 -95.2119 -1.7674 -151.764 90.7188 -100.6 161.491 -111.083 294.192 PRESSAVG: 47063000 -19.7627 25.0028 45.7507 25.0028 41.7135 19.5886 45.7507 19.5886 17.7608 GPRESSAVG: 47063000 -19.1694 23.9785 46.7304 25.999 40.219 19.3397 44.9074 20.7808 19.3227 TIMING: 47063000 CPU: 81141.1, 0.00973458/step Wall: 81141.1, 0.00973458/step, 7.94179 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47063000 1865.4747 10482.3059 6964.8900 91.2300 -81504.4992 670.8089 0.0000 0.0000 24530.4282 -36899.3614 311.7359 -61429.7896 -36724.4075 310.9256 128.2272 130.9101 350235.4468 13.2372 13.4574 LDB: ============= START OF LOAD BALANCING ============== 81146.2 LDB: ============== END OF LOAD BALANCING =============== 81146.2 LDB: =============== DONE WITH MIGRATION ================ 81146.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81146.6 LDB: Largest compute 2522 load 0.043873 is 13.3% of average load 0.329210 LDB: Average compute 0.012444 is 3.8% of average load 0.329210 LDB: TIME 81146.6 LOAD: AVG 0.32921 MAX 0.355069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81146.6 LOAD: AVG 0.32921 MAX 0.355069 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81146.6 LOAD: AVG 0.32921 MAX 0.347943 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81146.6 LDB: =============== DONE WITH MIGRATION ================ 81146.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47063500 -451.662 -15.7111 126.021 -15.7111 -73.6439 43.8988 126.021 43.8988 -525.897 GPRESSURE: 47063500 -403.073 -135.834 286.912 -159.401 -86.7558 191.346 38.6731 139.501 -535.093 PRESSAVG: 47063500 -30.7846 -0.249881 27.3625 -0.249881 4.02438 15.5042 27.3625 15.5042 -13.7395 GPRESSAVG: 47063500 -29.9718 -0.451039 26.3004 -0.116067 3.09264 16.4311 27.8593 16.3441 -14.2732 TIMING: 47063500 CPU: 81145.9, 0.00979015/step Wall: 81145.9, 0.00979015/step, 7.98577 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47063500 1946.1279 10345.7006 6964.1865 84.5302 -81131.4890 388.3948 0.0000 0.0000 24497.6603 -36904.8887 311.3195 -61402.5490 -36723.0823 310.1131 -350.4010 -341.6406 350355.5623 -13.4999 -13.7174 PRESSURE: 47064000 461 -265.577 106.46 -265.577 -3.08577 5.81242 106.46 5.81242 250.741 GPRESSURE: 47064000 424.324 -75.679 100.835 -145.389 20.1416 72.2211 68.3158 -135.311 308.7 PRESSAVG: 47064000 54.185 42.233 0.992759 42.233 -49.3742 -30.0002 0.992759 -30.0002 -9.59274 GPRESSAVG: 47064000 53.1674 42.3696 -0.57453 43.4475 -49.1872 -29.8197 1.16598 -29.0393 -9.52331 TIMING: 47064000 CPU: 81150.8, 0.0097739/step Wall: 81150.8, 0.0097739/step, 7.97116 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47064000 1959.7514 10388.7814 6951.2549 88.6871 -81472.1843 644.1231 0.0000 0.0000 24552.2603 -36887.3261 312.0133 -61439.5863 -36708.6217 311.0257 236.2182 251.0551 348533.4097 -1.5940 -1.8477 PRESSURE: 47064500 46.8709 -54.502 -181.042 -54.502 118.024 -20.8803 -181.042 -20.8803 190.468 GPRESSURE: 47064500 123.429 -87.3396 -206.527 97.1752 128.174 30.0801 -276.872 -101.013 141.244 PRESSAVG: 47064500 -1.44413 -28.6111 36.1977 -28.6111 1.30676 -37.5677 36.1977 -37.5677 19.1312 GPRESSAVG: 47064500 -1.32224 -29.0256 37.0166 -27.7917 0.968226 -38.594 36.6111 -37.0641 19.5348 TIMING: 47064500 CPU: 81155.7, 0.00972526/step Wall: 81155.7, 0.00972526/step, 7.93014 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47064500 1865.2397 10433.4500 6990.0917 86.4816 -81374.8219 508.6833 0.0000 0.0000 24440.5366 -37050.3390 310.5935 -61490.8756 -36874.8068 310.7303 118.4541 130.9490 350014.3946 6.3313 6.3936 LDB: ============= START OF LOAD BALANCING ============== 81161.8 LDB: ============== END OF LOAD BALANCING =============== 81161.8 LDB: =============== DONE WITH MIGRATION ================ 81161.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81162.2 LDB: Largest compute 2527 load 0.043619 is 13.2% of average load 0.330858 LDB: Average compute 0.012501 is 3.8% of average load 0.330858 LDB: TIME 81162.2 LOAD: AVG 0.330858 MAX 0.359135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81162.2 LOAD: AVG 0.330858 MAX 0.359135 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81162.2 LOAD: AVG 0.330858 MAX 0.350322 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81162.2 LDB: =============== DONE WITH MIGRATION ================ 81162.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47065000 WRITING COORDINATES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47065000 471.184 33.1825 -311.521 33.1825 722.959 138.231 -311.521 138.231 60.1618 GPRESSURE: 47065000 651.027 154.902 -199.309 217.949 491.935 177.017 -609.918 -85.4121 188 PRESSAVG: 47065000 -3.13757 35.1483 12.1105 35.1483 15.5319 18.6811 12.1105 18.6811 -22.0408 GPRESSAVG: 47065000 -3.38426 35.5999 10.4275 33.9177 15.4841 20.5804 12.5279 15.6912 -22.6733 TIMING: 47065000 CPU: 81160.6, 0.00977051/step Wall: 81160.6, 0.00977051/step, 7.96568 hours remaining, 3951.871094 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: 47065000 1929.4579 10446.6944 7005.5600 92.0663 -81434.4187 420.4473 0.0000 0.0000 24392.6173 -37147.5755 309.9846 -61540.1928 -36972.9025 310.0062 418.1014 443.6539 349928.9767 -3.2155 -3.5245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47065000 PRESSURE: 47065500 -299.326 103.002 115.298 103.002 24.265 159.886 115.298 159.886 10.0144 GPRESSURE: 47065500 -179.59 -67.5888 42.114 42.8272 73.4908 245.119 -69.9125 172.496 -84.8264 PRESSAVG: 47065500 58.2392 -4.20962 1.45135 -4.20962 -21.614 20.167 1.45135 20.167 22.7972 GPRESSAVG: 47065500 59.305 -5.74643 1.93624 -5.19564 -22.0271 19.5211 -1.13422 19.9242 22.128 TIMING: 47065500 CPU: 81165.5, 0.00978643/step Wall: 81165.5, 0.00978643/step, 7.9773 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47065500 1914.5419 10414.8976 6960.6397 90.2252 -81160.5683 295.9955 0.0000 0.0000 24476.9361 -37007.3324 311.0561 -61484.2685 -36831.8240 309.6019 -88.3488 -63.6420 350438.7360 19.8075 19.8020 PRESSURE: 47066000 368.547 41.0977 -387.487 41.0977 -375.688 -0.326417 -387.487 -0.326417 233.585 GPRESSURE: 47066000 314.266 169.807 -431.262 189.756 -306.954 61.8445 -298.381 -49.6836 271.979 PRESSAVG: 47066000 -46.6515 -33.1331 0.774286 -33.1331 -15.3183 8.7622 0.774285 8.7622 14.6114 GPRESSAVG: 47066000 -46.744 -31.7657 0.762609 -32.8635 -15.9208 8.91302 2.91389 7.51109 14.5483 TIMING: 47066000 CPU: 81170.4, 0.00983058/step Wall: 81170.4, 0.00983058/step, 8.01192 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47066000 1859.4284 10625.7793 6934.5722 93.2512 -81435.3257 510.2830 0.0000 0.0000 24565.8955 -36846.1161 312.1866 -61412.0116 -36666.7417 311.5355 75.4813 93.0972 349257.2913 -15.7862 -16.0388 PRESSURE: 47066500 -339.85 49.5328 24.5208 49.5328 241.956 -56.9355 24.5208 -56.9355 -250.412 GPRESSURE: 47066500 -349.696 47.2412 -102.391 75.2757 232.114 -216.969 -18.4333 127.989 -174.585 PRESSAVG: 47066500 4.95538 26.6601 -5.58721 26.6601 0.979163 -35.1866 -5.58721 -35.1866 26.6229 GPRESSAVG: 47066500 6.92643 27.381 -6.11981 26.5661 1.0713 -35.7504 -5.69005 -34.9424 24.8561 TIMING: 47066500 CPU: 81175.3, 0.009796/step Wall: 81175.3, 0.009796/step, 7.98238 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47066500 1941.6043 10489.3667 7008.9084 70.4551 -81650.7020 702.4952 0.0000 0.0000 24350.3912 -37087.4812 309.4479 -61437.8724 -36906.9284 310.9406 -116.1018 -97.3890 349829.3536 10.8525 10.9513 LDB: ============= START OF LOAD BALANCING ============== 81177.5 LDB: ============== END OF LOAD BALANCING =============== 81177.5 LDB: =============== DONE WITH MIGRATION ================ 81177.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81177.9 LDB: Largest compute 2504 load 0.045540 is 13.8% of average load 0.330075 LDB: Average compute 0.012461 is 3.8% of average load 0.330075 LDB: TIME 81177.9 LOAD: AVG 0.330075 MAX 0.372678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81177.9 LOAD: AVG 0.330075 MAX 0.372678 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81177.9 LOAD: AVG 0.330075 MAX 0.349357 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81177.9 LDB: =============== DONE WITH MIGRATION ================ 81177.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47067000 317.093 182.6 51.7619 182.6 317.602 -253.365 51.7619 -253.365 193.272 GPRESSURE: 47067000 457.534 83.1387 -111.089 216.035 340.563 -312.808 239.471 -322.139 73.6744 PRESSAVG: 47067000 3.9365 6.16397 38.3276 6.16397 11.7793 -16.5431 38.3276 -16.5431 14.0838 GPRESSAVG: 47067000 3.67894 4.62412 37.9243 6.88882 13.0713 -17.065 37.9879 -17.9368 13.7484 TIMING: 47067000 CPU: 81180.2, 0.0098528/step Wall: 81180.2, 0.0098528/step, 8.02729 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47067000 1902.0866 10377.2309 6960.6297 100.8140 -81523.6754 581.6401 0.0000 0.0000 24530.9543 -37070.3199 311.7426 -61601.2742 -36891.0146 309.7963 275.9890 290.5906 349143.0666 9.9332 10.1662 PRESSURE: 47067500 -404.206 -153.824 311.377 -153.824 -5.65141 87.984 311.377 87.984 -804.1 GPRESSURE: 47067500 -398.073 -215.142 265.598 -200.668 -117.086 103.399 301.947 -104.223 -632.244 PRESSAVG: 47067500 21.6148 7.84046 17.0017 7.84046 -60.3895 -0.161341 17.0017 -0.161341 10.2157 GPRESSAVG: 47067500 23.6587 7.88684 16.769 7.91822 -62.8404 -1.87046 16.2372 -0.839757 9.95742 TIMING: 47067500 CPU: 81185.1, 0.00973049/step Wall: 81185.1, 0.00973049/step, 7.92629 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47067500 1919.0354 10405.0290 6940.6051 95.3501 -81572.2558 484.4521 0.0000 0.0000 24504.0958 -37223.6883 311.4012 -61727.7840 -37050.3653 309.4862 -404.6523 -382.4675 348724.2935 -9.5196 -9.7414 PRESSURE: 47068000 522.573 92.5329 143.086 92.5329 354.051 199.756 143.086 199.756 214.647 GPRESSURE: 47068000 473.249 -13.8944 44.8484 -2.46028 415.329 155.133 412.047 143.725 238.877 PRESSAVG: 47068000 89.0725 40.5922 -28.4758 40.5922 -45.032 96.3625 -28.4758 96.3625 2.68349 GPRESSAVG: 47068000 89.6647 42.624 -27.125 40.2147 -44.1904 96.2377 -28.3421 96.3049 0.232304 TIMING: 47068000 CPU: 81190, 0.00980411/step Wall: 81190, 0.00980411/step, 7.9849 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47068000 1883.7650 10479.1085 6960.1562 91.2286 -81335.6140 570.7940 0.0000 0.0000 24330.9987 -37019.5631 309.2015 -61350.5618 -36843.4411 309.4160 363.7570 375.8180 350278.5794 15.5747 15.2355 LDB: ============= START OF LOAD BALANCING ============== 81193.1 LDB: ============== END OF LOAD BALANCING =============== 81193.1 LDB: =============== DONE WITH MIGRATION ================ 81193.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81193.5 LDB: Largest compute 132 load 0.045352 is 13.7% of average load 0.330354 LDB: Average compute 0.012447 is 3.8% of average load 0.330354 LDB: TIME 81193.5 LOAD: AVG 0.330354 MAX 0.358608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81193.5 LOAD: AVG 0.330354 MAX 0.358608 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81193.6 LOAD: AVG 0.330354 MAX 0.349438 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81193.6 LDB: =============== DONE WITH MIGRATION ================ 81193.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47068500 49.8801 -9.2922 -378.958 -9.2922 -102.885 -158.288 -378.958 -158.288 426.699 GPRESSURE: 47068500 119.191 -11.253 -316.949 -88.79 -3.83661 -32.8638 -180.934 -216.743 326.372 PRESSAVG: 47068500 54.5355 12.6389 -5.98201 12.6389 -28.6813 68.8083 -5.98201 68.8083 -24.1337 GPRESSAVG: 47068500 55.8123 13.7908 -6.07139 12.4449 -29.3712 71.2185 -6.06447 66.5684 -22.0432 TIMING: 47068500 CPU: 81194.9, 0.00980427/step Wall: 81194.9, 0.00980427/step, 7.98367 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47068500 1913.6372 10395.2992 7027.7127 92.9636 -81622.9469 711.9840 0.0000 0.0000 24420.8074 -37060.5427 310.3428 -61481.3501 -36892.1844 309.8480 124.5648 147.2421 349574.9332 0.5735 1.4660 PRESSURE: 47069000 -247.343 -273.204 -253.229 -273.204 -223.86 -6.34104 -253.229 -6.34104 -229.686 GPRESSURE: 47069000 -430.469 -289.164 -189.088 -207.28 -64.7657 -42.5528 -179.47 60.7374 -214.127 PRESSAVG: 47069000 58.8964 -16.7582 69.9029 -16.7582 -26.6023 39.0792 69.9029 39.0792 17.4063 GPRESSAVG: 47069000 58.3364 -18.0147 69.2841 -15.7139 -28.2247 38.4039 71.1374 39.0997 16.5713 TIMING: 47069000 CPU: 81199.8, 0.00986346/step Wall: 81199.8, 0.00986346/step, 8.0305 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47069000 1940.2070 10467.1448 7017.2494 82.8089 -81415.4627 508.7610 0.0000 0.0000 24490.3371 -36908.9544 311.2264 -61399.2915 -36741.2514 311.1089 -233.6296 -236.4538 349848.0488 16.5668 15.5610 PRESSURE: 47069500 -248.387 52.0543 -175.719 52.0543 -247.628 126.301 -175.719 126.301 -106.332 GPRESSURE: 47069500 -200.51 238.362 -116.832 147.609 -226.755 223.193 -128.728 223.922 -72.3198 PRESSAVG: 47069500 39.8303 -55.1951 25.1583 -55.1951 -8.55464 -15.2353 25.1583 -15.2353 -4.19737 GPRESSAVG: 47069500 38.689 -55.4788 26.4991 -54.8469 -8.31163 -16.3104 23.2552 -15.2734 -3.7423 TIMING: 47069500 CPU: 81204.8, 0.00988905/step Wall: 81204.8, 0.00988905/step, 8.04996 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47069500 1877.2240 10492.0557 6937.2771 104.6216 -81060.2723 463.6594 0.0000 0.0000 24310.1106 -36875.3239 308.9360 -61185.4345 -36698.6926 311.5623 -200.7821 -166.5284 350301.8035 9.0261 8.8784 LDB: ============= START OF LOAD BALANCING ============== 81208.9 LDB: ============== END OF LOAD BALANCING =============== 81208.9 LDB: =============== DONE WITH MIGRATION ================ 81208.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81209.3 LDB: Largest compute 2744 load 0.044631 is 13.5% of average load 0.329903 LDB: Average compute 0.012456 is 3.8% of average load 0.329903 LDB: TIME 81209.3 LOAD: AVG 0.329903 MAX 0.355469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81209.3 LOAD: AVG 0.329903 MAX 0.355469 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81209.3 LOAD: AVG 0.329903 MAX 0.349216 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81209.3 LDB: =============== DONE WITH MIGRATION ================ 81209.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47070000 WRITING COORDINATES TO RESTART FILE AT STEP 47070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47070000 63.1208 56.939 159.901 56.939 347.969 -24.6313 159.901 -24.6313 -13.9826 GPRESSURE: 47070000 125.549 -47.6326 41.6467 124.97 440.54 -17.9542 215.219 -119.418 -84.8481 PRESSAVG: 47070000 -5.11295 47.1439 65.298 47.1439 15.6728 31.0388 65.298 31.0388 23.3812 GPRESSAVG: 47070000 -4.80955 47.6217 62.9375 48.8777 15.4913 31.2738 65.8996 32.2255 23.4929 TIMING: 47070000 CPU: 81209.7, 0.00978669/step Wall: 81209.7, 0.00978669/step, 7.96528 hours remaining, 3951.871094 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: 47070000 1941.7596 10366.4317 7015.0403 80.6913 -81188.6764 534.5669 0.0000 0.0000 24476.8241 -36773.3625 311.0547 -61250.1866 -36590.0439 310.9376 132.3689 160.4137 351086.9858 11.3137 11.3915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47070000 PRESSURE: 47070500 -296.819 234.018 -29.074 234.018 133.941 59.7051 -29.074 59.7051 48.5787 GPRESSURE: 47070500 -191.686 145.406 -84.4989 249.983 106.78 3.01624 -38.4397 -68.5973 37.6317 PRESSAVG: 47070500 6.33544 10.1049 23.668 10.1049 -45.2726 10.8554 23.668 10.8554 -1.89498 GPRESSAVG: 47070500 8.54258 10.8072 25.0579 8.3738 -45.9694 8.57117 22.5215 12.087 -1.45942 TIMING: 47070500 CPU: 81214.6, 0.00979688/step Wall: 81214.6, 0.00979688/step, 7.97221 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47070500 1952.8281 10508.9682 7011.6075 94.1571 -81315.7330 517.5381 0.0000 0.0000 24490.1771 -36740.4570 311.2244 -61230.6340 -36551.2412 311.4934 -38.0998 -15.7581 350467.2371 -13.6107 -12.9621 PRESSURE: 47071000 276.725 -101.897 192.697 -101.897 -313.814 437.561 192.697 437.561 741.07 GPRESSURE: 47071000 303.44 -111.884 136.967 -157.099 -65.506 375.841 157.756 294.087 538.414 PRESSAVG: 47071000 -7.57412 29.1852 -50.8125 29.1852 17.7412 28.3775 -50.8125 28.3775 -18.839 GPRESSAVG: 47071000 -6.53258 29.655 -51.5285 28.1285 16.8981 29.0392 -50.6406 28.1794 -20.9149 TIMING: 47071000 CPU: 81219.4, 0.00979441/step Wall: 81219.4, 0.00979441/step, 7.96884 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47071000 1894.2171 10452.9271 6993.0397 88.5020 -81512.0478 638.4745 0.0000 0.0000 24403.8367 -37041.0507 310.1271 -61444.8875 -36864.1969 310.6750 234.6602 258.7826 348120.7118 -2.8906 -3.5164 LDB: ============= START OF LOAD BALANCING ============== 81224.6 LDB: ============== END OF LOAD BALANCING =============== 81224.6 LDB: =============== DONE WITH MIGRATION ================ 81224.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81225 LDB: Largest compute 2523 load 0.045301 is 13.8% of average load 0.329224 LDB: Average compute 0.012465 is 3.8% of average load 0.329224 LDB: TIME 81225 LOAD: AVG 0.329224 MAX 0.364201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81225 LOAD: AVG 0.329224 MAX 0.364201 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81225 LOAD: AVG 0.329224 MAX 0.348802 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81225 LDB: =============== DONE WITH MIGRATION ================ 81225 Info: useSync: 1 useProxySync: 0 PRESSURE: 47071500 552.102 260.71 -106.88 260.71 657.492 -257.007 -106.88 -257.007 52.5403 GPRESSURE: 47071500 416.855 269.804 -120.293 268.263 647.858 -230.193 60.8135 -235.833 180.088 PRESSAVG: 47071500 18.5381 21.0022 -19.2807 21.0022 18.3566 -32.7065 -19.2807 -32.7065 -8.69153 GPRESSAVG: 47071500 18.0585 18.9573 -20.7432 20.2105 19.3788 -31.7009 -21.0286 -32.8225 -7.4895 TIMING: 47071500 CPU: 81224.4, 0.00984551/step Wall: 81224.4, 0.00984551/step, 8.00905 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47071500 1931.7264 10493.2763 6930.8662 95.3069 -81858.9689 655.2621 0.0000 0.0000 24544.4693 -37208.0617 311.9143 -61752.5310 -37032.3599 310.9708 420.7116 414.9335 348615.4186 9.4011 9.9826 PRESSURE: 47072000 -356.957 -6.88601 -94.0897 -6.88601 -675.291 -456.931 -94.0897 -456.931 -102.814 GPRESSURE: 47072000 -317.697 67.0107 -230.78 75.8909 -737.385 -469.223 -178.891 -256.552 27.3624 PRESSAVG: 47072000 63.5994 44.0895 8.4861 44.0895 -6.59045 -5.12908 8.4861 -5.12908 21.8949 GPRESSAVG: 47072000 62.6575 43.9929 9.22204 45.6876 -6.87344 -6.92528 7.03856 -1.44816 24.1167 TIMING: 47072000 CPU: 81229.2, 0.00970847/step Wall: 81229.2, 0.00970847/step, 7.89622 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47072000 1939.4033 10500.4024 6968.6324 83.0310 -81534.5839 550.8146 0.0000 0.0000 24264.8532 -37227.4470 308.3609 -61492.3002 -37037.3193 309.4634 -378.3541 -342.5732 349589.3795 26.3013 26.6336 PRESSURE: 47072500 -144.638 72.3554 -105.711 72.3554 -85.7468 -412.433 -105.711 -412.433 686.493 GPRESSURE: 47072500 -72.2183 111.503 0.215475 161.602 -58.4629 -387.711 -55.5465 -426.859 660.209 PRESSAVG: 47072500 11.1081 36.5616 9.7122 36.5616 -34.6752 -50.923 9.7122 -50.923 -0.267798 GPRESSAVG: 47072500 11.3305 37.5163 8.49957 37.179 -34.7803 -50.3079 11.2393 -50.1305 -0.824907 TIMING: 47072500 CPU: 81234.1, 0.00974616/step Wall: 81234.1, 0.00974616/step, 7.92552 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47072500 1885.7661 10344.3769 6947.1805 89.4764 -81295.7807 396.9547 0.0000 0.0000 24315.2306 -37316.7955 309.0011 -61632.0261 -37135.2925 308.6658 152.0360 176.5093 349656.9567 -7.9450 -8.0916 LDB: ============= START OF LOAD BALANCING ============== 81240.2 LDB: ============== END OF LOAD BALANCING =============== 81240.2 LDB: =============== DONE WITH MIGRATION ================ 81240.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81240.6 LDB: Largest compute 2612 load 0.044750 is 13.6% of average load 0.330232 LDB: Average compute 0.012476 is 3.8% of average load 0.330232 LDB: TIME 81240.6 LOAD: AVG 0.330232 MAX 0.362108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81240.6 LOAD: AVG 0.330232 MAX 0.362108 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81240.6 LOAD: AVG 0.330232 MAX 0.347334 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81240.6 LDB: =============== DONE WITH MIGRATION ================ 81240.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47073000 -7.84805 95.3402 -60.6196 95.3402 -395.017 -52.2162 -60.6196 -52.2162 -121.429 GPRESSURE: 47073000 -198.963 182.874 60.9039 82.3962 -148.064 -21.2017 -70.1735 -39.9195 -104.872 PRESSAVG: 47073000 57.2413 -10.5914 4.65022 -10.5914 -30.2413 7.40619 4.65022 7.40619 -32.3365 GPRESSAVG: 47073000 58.0988 -9.96819 6.03338 -9.88748 -29.8663 7.69913 5.23355 7.0774 -30.6302 TIMING: 47073000 CPU: 81239, 0.0097309/step Wall: 81239, 0.0097309/step, 7.91176 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47073000 1910.3613 10493.3196 6941.6620 94.5032 -81503.3886 455.0190 0.0000 0.0000 24196.8929 -37411.6306 307.4973 -61608.5236 -37244.7089 308.1859 -174.7648 -150.6332 349726.4910 -1.7789 -0.7992 PRESSURE: 47073500 -354.924 -337.821 -126.462 -337.821 -525.905 -184.452 -126.462 -184.452 -158.497 GPRESSURE: 47073500 -182.568 -245.733 -146.346 -232.453 -639.611 -77.1668 -55.5409 -269.519 -146.019 PRESSAVG: 47073500 83.7168 5.7503 -2.24192 5.7503 -74.479 6.76883 -2.24192 6.76883 1.48994 GPRESSAVG: 47073500 84.6908 5.76502 -1.23834 5.61834 -72.805 6.38739 -1.25875 4.8132 0.508349 TIMING: 47073500 CPU: 81243.9, 0.00982104/step Wall: 81243.9, 0.00982104/step, 7.98369 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47073500 1867.8422 10498.2452 6976.7387 84.4681 -81923.5530 711.6651 0.0000 0.0000 24363.5245 -37421.0694 309.6148 -61784.5939 -37237.2122 307.6805 -346.4418 -322.7325 348963.1515 3.5759 4.1314 PRESSURE: 47074000 94.7329 -192.919 -31.0253 -192.919 -277.143 229.476 -31.0253 229.476 442.849 GPRESSURE: 47074000 83.6379 -371.461 6.70548 -226.856 -136.035 106.437 -131.045 325.594 422.361 PRESSAVG: 47074000 24.2147 -71.4337 -59.2849 -71.4337 -5.29245 -6.93329 -59.2849 -6.93329 31.7168 GPRESSAVG: 47074000 21.8223 -69.5374 -59.7313 -73.3589 -5.10127 -7.85901 -59.0292 -8.65157 31.0178 TIMING: 47074000 CPU: 81248.8, 0.00983971/step Wall: 81248.8, 0.00983971/step, 7.99749 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47074000 1927.6925 10407.0566 6974.7272 86.7741 -81412.6850 556.4904 0.0000 0.0000 24261.4017 -37198.5425 308.3171 -61459.9443 -37016.1617 309.2998 86.8131 123.3212 349384.6825 16.8797 15.9130 PRESSURE: 47074500 -752.816 67.3494 347.668 67.3494 -826.113 -86.8604 347.668 -86.8604 26.2864 GPRESSURE: 47074500 -656.946 -202.749 535.904 -50.6441 -921.281 -10.5412 379.152 -88.121 97.1148 PRESSAVG: 47074500 -24.8378 1.75791 1.9235 1.75791 15.1947 8.21646 1.9235 8.21646 20.4381 GPRESSAVG: 47074500 -25.2155 0.105008 2.35092 0.338817 14.0794 10.6545 3.72729 7.72043 20.7241 TIMING: 47074500 CPU: 81253.7, 0.0098196/step Wall: 81253.7, 0.0098196/step, 7.97979 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47074500 1954.1751 10332.3730 6934.1231 89.2723 -81360.8769 323.6200 0.0000 0.0000 24411.3843 -37315.9290 310.2230 -61727.3133 -37128.5052 309.9525 -517.5477 -493.7041 350183.3965 3.5983 3.1960 LDB: ============= START OF LOAD BALANCING ============== 81255.9 LDB: ============== END OF LOAD BALANCING =============== 81255.9 LDB: =============== DONE WITH MIGRATION ================ 81255.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81256.3 LDB: Largest compute 100 load 0.044288 is 13.4% of average load 0.329964 LDB: Average compute 0.012485 is 3.8% of average load 0.329964 LDB: TIME 81256.3 LOAD: AVG 0.329964 MAX 0.355901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81256.3 LOAD: AVG 0.329964 MAX 0.355901 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81256.3 LOAD: AVG 0.329964 MAX 0.348541 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81256.3 LDB: =============== DONE WITH MIGRATION ================ 81256.3 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 -124.414 66.2494 -465.452 66.2494 -169.809 -39.9632 -465.452 -39.9632 -397.495 GPRESSURE: 47075000 -89.4854 29.7691 -393.363 26.2157 -162.37 26.118 -429.001 -5.27645 -315.853 PRESSAVG: 47075000 4.06419 1.54262 11.7875 1.54262 -1.17681 -5.15121 11.7875 -5.15121 -8.37671 GPRESSAVG: 47075000 3.69087 3.21327 11.1899 2.35241 -0.434489 -4.21593 11.574 -4.68689 -7.94746 TIMING: 47075000 CPU: 81258.6, 0.00982323/step Wall: 81258.6, 0.00982323/step, 7.98138 hours remaining, 3951.871094 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: 47075000 1915.5507 10440.9045 6964.2469 85.0375 -81359.7743 496.1428 0.0000 0.0000 24620.1172 -36837.7747 312.8757 -61457.8919 -36651.4310 310.7706 -230.5726 -189.2361 350618.1196 -1.8298 -1.5637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47075000 PRESSURE: 47075500 -170.138 -55.0081 -45.8779 -55.0081 237.333 170.182 -45.8779 170.182 -212.494 GPRESSURE: 47075500 -23.0406 -2.40009 -75.6756 -105.845 205.754 205.628 -323.389 159.894 -246.537 PRESSAVG: 47075500 6.25267 19.4107 -69.9905 19.4107 19.8205 -7.58784 -69.9905 -7.58784 11.8388 GPRESSAVG: 47075500 5.95088 17.654 -71.2779 20.8344 19.514 -7.85418 -71.2995 -6.65605 13.2326 TIMING: 47075500 CPU: 81263.5, 0.00977235/step Wall: 81263.5, 0.00977235/step, 7.93868 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47075500 1841.6194 10363.4704 6917.2304 92.2524 -81265.9739 412.2207 0.0000 0.0000 24444.7891 -37194.3916 310.6476 -61639.1807 -37015.9515 310.1604 -48.4328 -21.2745 349207.1695 12.6373 12.8992 PRESSURE: 47076000 122.568 169.414 -101.441 169.414 157.174 -309.203 -101.441 -309.203 -335.592 GPRESSURE: 47076000 172.929 80.0446 -96.9884 110.926 90.2504 -327.003 132.1 -322.193 -260.677 PRESSAVG: 47076000 -9.97713 44.0855 29.7874 44.0855 8.66299 42.4734 29.7874 42.4734 10.0138 GPRESSAVG: 47076000 -10.1111 44.9287 31.2436 44.4896 9.04952 40.8967 31.8106 43.9207 9.86951 TIMING: 47076000 CPU: 81268.4, 0.00979135/step Wall: 81268.4, 0.00979135/step, 7.95275 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47076000 1870.9207 10372.9472 6927.0884 83.9742 -81514.4062 512.3433 0.0000 0.0000 24294.7864 -37452.3458 308.7413 -61747.1323 -37283.9517 309.6277 -18.6166 0.8342 350115.7674 2.8999 2.9360 LDB: ============= START OF LOAD BALANCING ============== 81271.6 LDB: ============== END OF LOAD BALANCING =============== 81271.6 LDB: =============== DONE WITH MIGRATION ================ 81271.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81271.9 LDB: Largest compute 100 load 0.044698 is 13.5% of average load 0.330425 LDB: Average compute 0.012482 is 3.8% of average load 0.330425 LDB: TIME 81271.9 LOAD: AVG 0.330425 MAX 0.354305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81271.9 LOAD: AVG 0.330425 MAX 0.354305 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81271.9 LOAD: AVG 0.330425 MAX 0.349951 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81272 LDB: =============== DONE WITH MIGRATION ================ 81272 Info: useSync: 1 useProxySync: 0 PRESSURE: 47076500 -422.571 115.732 345.403 115.732 345.624 -9.32705 345.403 -9.32705 676.503 GPRESSURE: 47076500 -213.116 93.6491 522.109 46.8754 169.767 73.2309 255.444 -46.9635 663.631 PRESSAVG: 47076500 -0.947438 42.5146 70.5852 42.5146 9.22673 18.4171 70.5852 18.4171 -7.64816 GPRESSAVG: 47076500 0.546908 42.2901 70.4819 41.5786 8.04755 20.4807 68.9322 19.0079 -7.6584 TIMING: 47076500 CPU: 81273.2, 0.00968847/step Wall: 81273.2, 0.00968846/step, 7.86784 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47076500 1857.9299 10405.3572 6948.0836 95.6796 -81554.4956 731.2422 0.0000 0.0000 24294.5619 -37221.6413 308.7385 -61516.2032 -37041.0806 308.9924 199.8519 206.7608 349101.5376 0.2104 0.3120 PRESSURE: 47077000 -131.59 -21.0991 68.6208 -21.0991 -243.683 -158.175 68.6208 -158.175 181.192 GPRESSURE: 47077000 39.9067 43.4842 226.876 -142.15 -337.704 38.5954 -119.103 -275.306 143.43 PRESSAVG: 47077000 79.6392 45.1762 63.5426 45.1762 -64.8011 -4.91448 63.5426 -4.91448 -0.728385 GPRESSAVG: 47077000 77.706 45.9658 62.5183 45.6771 -62.8526 -3.76251 62.4379 -6.27556 0.464086 TIMING: 47077000 CPU: 81278.1, 0.00970948/step Wall: 81278.1, 0.00970948/step, 7.88356 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47077000 1902.3202 10402.0120 6898.9433 85.5330 -81691.6206 573.2715 0.0000 0.0000 24215.1268 -37614.4138 307.7290 -61829.5406 -37447.0515 307.9925 -64.6940 -51.4557 348238.7577 4.7032 5.1058 PRESSURE: 47077500 -102.986 243.325 49.2819 243.325 22.0089 -76.0417 49.2819 -76.0417 -555.622 GPRESSURE: 47077500 -172.315 340.037 135.162 151.245 23.2993 -22.1042 -46.5877 -83.1239 -424.483 PRESSAVG: 47077500 -1.81843 6.64452 23.5051 6.64452 -49.3946 -28.8634 23.5051 -28.8634 -10.6518 GPRESSAVG: 47077500 -3.90503 5.78362 22.4339 7.13876 -49.067 -29.9079 22.2843 -29.1229 -10.1895 TIMING: 47077500 CPU: 81283, 0.00971273/step Wall: 81283, 0.00971273/step, 7.88485 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47077500 1893.0326 10422.5862 6949.7636 86.1764 -81991.7255 692.2271 0.0000 0.0000 24440.0594 -37507.8801 310.5875 -61947.9396 -37322.1351 308.1753 -212.1996 -191.1663 348569.4390 -20.6216 -21.0538 LDB: ============= START OF LOAD BALANCING ============== 81287.1 LDB: ============== END OF LOAD BALANCING =============== 81287.1 LDB: =============== DONE WITH MIGRATION ================ 81287.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81287.5 LDB: Largest compute 132 load 0.044519 is 13.4% of average load 0.331369 LDB: Average compute 0.012521 is 3.8% of average load 0.331369 LDB: TIME 81287.5 LOAD: AVG 0.331369 MAX 0.351951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81287.5 LOAD: AVG 0.331369 MAX 0.351951 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81287.5 LOAD: AVG 0.331369 MAX 0.349459 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81287.5 LDB: =============== DONE WITH MIGRATION ================ 81287.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47078000 -209.643 130.297 49.4255 130.297 98.59 129.672 49.4255 129.672 -365.044 GPRESSURE: 47078000 -176.469 59.1514 35.073 10.1109 109.582 126.764 -104.239 107.125 -349.325 PRESSAVG: 47078000 83.8736 -8.34809 5.9034 -8.34809 -17.5307 -18.8224 5.9034 -18.8224 1.31391 GPRESSAVG: 47078000 84.5325 -7.89525 5.17686 -6.16189 -16.3045 -18.9653 4.79563 -18.0608 1.22197 TIMING: 47078000 CPU: 81287.8, 0.00972251/step Wall: 81287.8, 0.00972251/step, 7.89144 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47078000 1884.5403 10418.5916 6987.0619 98.3779 -81214.7712 226.8068 0.0000 0.0000 24295.7851 -37303.6076 308.7540 -61599.3927 -37132.0375 308.5433 -158.6991 -138.7373 349459.0308 22.5523 23.1500 PRESSURE: 47078500 69.851 -70.9402 -13.0274 -70.9402 -393.673 64.6371 -13.0274 64.6371 -363.697 GPRESSURE: 47078500 59.1297 -325.034 3.38545 168.716 -403.316 81.3997 113.039 161.031 -303.533 PRESSAVG: 47078500 99.4278 -16.399 -20.4658 -16.399 -51.2327 23.6946 -20.4658 23.6946 2.92696 GPRESSAVG: 47078500 99.1881 -15.0662 -21.7108 -17.4268 -51.8696 25.682 -18.6789 20.3567 2.37173 TIMING: 47078500 CPU: 81292.7, 0.00975637/step Wall: 81292.7, 0.00975637/step, 7.91756 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47078500 1915.7683 10407.5032 6918.3252 101.1807 -81527.5112 559.1838 0.0000 0.0000 24190.5260 -37435.0238 307.4164 -61625.5498 -37249.6290 308.4170 -229.1730 -215.9064 348652.9208 17.0407 16.5634 PRESSURE: 47079000 591.248 9.16033 159.285 9.16033 167.924 195.016 159.285 195.016 146.578 GPRESSURE: 47079000 475.435 -96.3659 245.335 -118.78 251.818 213.986 46.8413 34.9719 216.847 PRESSAVG: 47079000 15.4527 -18.756 0.323517 -18.756 -9.74338 -10.5894 0.323517 -10.5894 -7.84775 GPRESSAVG: 47079000 17.0902 -21.2883 0.961787 -20.9352 -10.3622 -12.3583 -0.788894 -10.226 -9.55006 TIMING: 47079000 CPU: 81297.6, 0.00982295/step Wall: 81297.6, 0.00982295/step, 7.97023 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47079000 1902.5095 10371.9167 6942.5875 89.0505 -81278.6041 423.2272 0.0000 0.0000 24297.1154 -37252.1973 308.7709 -61549.3127 -37072.1701 308.7581 301.9170 314.6999 349078.8811 -0.7128 -0.9407 LDB: ============= START OF LOAD BALANCING ============== 81302.7 LDB: ============== END OF LOAD BALANCING =============== 81302.7 LDB: =============== DONE WITH MIGRATION ================ 81302.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81303.1 LDB: Largest compute 100 load 0.045489 is 13.7% of average load 0.331724 LDB: Average compute 0.012477 is 3.8% of average load 0.331724 LDB: TIME 81303.1 LOAD: AVG 0.331724 MAX 0.373468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81303.1 LOAD: AVG 0.331724 MAX 0.373468 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81303.1 LOAD: AVG 0.331724 MAX 0.350809 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81303.1 LDB: =============== DONE WITH MIGRATION ================ 81303.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47079500 -445.332 -175.468 -33.4024 -175.468 -717.792 26.3885 -33.4024 26.3885 81.4928 GPRESSURE: 47079500 -242.091 -166.092 -23.749 -229.432 -709.003 -42.7254 34.2713 -140.808 -113.607 PRESSAVG: 47079500 75.8 -36.8628 43.0867 -36.8628 -1.99071 34.4106 43.0867 34.4106 19.3644 GPRESSAVG: 47079500 74.652 -35.5891 42.725 -38.2677 -3.35131 36.2294 43.1954 35.0992 18.2047 TIMING: 47079500 CPU: 81302.5, 0.00977144/step Wall: 81302.5, 0.00977144/step, 7.92708 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47079500 1926.0812 10540.9074 6923.4188 80.6256 -81192.0996 299.6571 0.0000 0.0000 24245.0907 -37176.3188 308.1098 -61421.4095 -37010.4537 309.7955 -360.5440 -354.8999 350856.1685 31.0579 29.8351 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 -306.878 78.3 111.998 78.3 393.575 -56.4445 111.998 -56.4445 83.4504 GPRESSURE: 47080000 -228.687 30.367 54.0363 187.551 345.845 56.596 113.097 -106.213 108.808 PRESSAVG: 47080000 -12.5433 -78.4642 27.488 -78.4642 8.72611 41.1283 27.488 41.1283 14.9214 GPRESSAVG: 47080000 -14.4364 -79.4821 28.1602 -75.1402 7.02208 39.3718 28.285 40.996 16.082 TIMING: 47080000 CPU: 81307.4, 0.00981022/step Wall: 81307.4, 0.00981022/step, 7.95718 hours remaining, 3951.871094 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: 47080000 1926.8006 10360.6346 6922.5038 83.3032 -81685.8308 742.7632 0.0000 0.0000 24571.6418 -37078.1837 312.2596 -61649.8255 -36897.1863 309.7077 56.7157 75.3217 348990.6993 3.7014 2.8892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47080000 PRESSURE: 47080500 31.9804 250.641 134.358 250.641 -240.169 -178.395 134.358 -178.395 -208.768 GPRESSURE: 47080500 84.3833 119.197 156.541 139.026 -283.056 -178.998 209.235 -82.662 -163.86 PRESSAVG: 47080500 64.1448 -54.4064 27.4274 -54.4064 -34.7522 42.6661 27.4274 42.6661 30.4441 GPRESSAVG: 47080500 62.8171 -53.6153 27.5191 -56.3318 -32.2097 43.0738 26.8782 40.1535 29.818 TIMING: 47080500 CPU: 81312.3, 0.00983058/step Wall: 81312.3, 0.00983058/step, 7.97232 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47080500 1889.9453 10513.3216 7002.5009 88.8774 -81548.2409 670.1945 0.0000 0.0000 24529.9804 -36853.4210 311.7302 -61383.4013 -36675.0942 311.3650 -138.9857 -120.8441 350179.7240 19.9455 20.1418 LDB: ============= START OF LOAD BALANCING ============== 81318.4 LDB: ============== END OF LOAD BALANCING =============== 81318.4 LDB: =============== DONE WITH MIGRATION ================ 81318.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81318.8 LDB: Largest compute 2504 load 0.042156 is 12.7% of average load 0.330941 LDB: Average compute 0.012526 is 3.8% of average load 0.330941 LDB: TIME 81318.8 LOAD: AVG 0.330941 MAX 0.360765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81318.8 LOAD: AVG 0.330941 MAX 0.360765 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81318.8 LOAD: AVG 0.330941 MAX 0.350451 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81318.8 LDB: =============== DONE WITH MIGRATION ================ 81318.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47081000 85.3023 -238.73 109.011 -238.73 57.6596 118.496 109.011 118.496 -421.56 GPRESSURE: 47081000 121.711 -315.371 46.9129 -249.772 -58.6978 155.27 50.2483 220.017 -254.062 PRESSAVG: 47081000 -0.367259 8.69505 -31.7639 8.69505 2.11847 -4.10513 -31.7639 -4.10513 -37.3902 GPRESSAVG: 47081000 -1.46485 8.0259 -33.7345 7.196 2.54791 -3.49683 -31.19 -3.26109 -37.6288 TIMING: 47081000 CPU: 81317.2, 0.00984743/step Wall: 81317.2, 0.00984743/step, 7.98462 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47081000 1910.3389 10403.7963 6934.7129 80.1785 -81392.3059 511.2903 0.0000 0.0000 24454.7820 -37097.2069 310.7746 -61551.9889 -36916.6377 310.9722 -92.8659 -63.6832 347635.7817 -11.8796 -12.1819 PRESSURE: 47081500 406.451 -99.4782 -58.0458 -99.4782 -26.766 -193.189 -58.0458 -193.189 606.584 GPRESSURE: 47081500 393.001 -162.487 92.6495 199.025 145.357 -243.765 8.43643 -42.2992 550.257 PRESSAVG: 47081500 24.9763 -4.81029 -44.9416 -4.81029 -22.345 -26.3035 -44.9416 -26.3035 -0.607877 GPRESSAVG: 47081500 26.3834 -4.58534 -43.7103 -3.54546 -19.8005 -27.0505 -46.6034 -26.704 -2.51591 TIMING: 47081500 CPU: 81322.1, 0.00972598/step Wall: 81322.1, 0.00972598/step, 7.8848 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47081500 1885.2704 10420.4090 6942.4038 78.0887 -81404.9156 702.8295 0.0000 0.0000 24392.9708 -36982.9435 309.9890 -61375.9142 -36800.1406 309.5938 328.7563 362.8716 349546.9337 0.6745 1.3557 PRESSURE: 47082000 -208.267 -266.163 93.6519 -266.163 23.7742 -309.669 93.6519 -309.669 125.197 GPRESSURE: 47082000 2.14613 -305.694 211.069 -278.729 -43.8467 -217.884 178.01 -84.9723 64.8432 PRESSAVG: 47082000 7.58764 -19.6541 15.7359 -19.6541 26.3924 -8.08435 15.7359 -8.08435 3.91995 GPRESSAVG: 47082000 7.59092 -19.6297 14.3615 -20.575 24.5715 -8.51284 17.3399 -7.99865 4.11953 TIMING: 47082000 CPU: 81326.9, 0.00969056/step Wall: 81326.9, 0.00969056/step, 7.85474 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47082000 1941.6174 10456.8868 6906.1376 81.5549 -81473.4631 553.1125 0.0000 0.0000 24683.7758 -36850.3780 313.6846 -61534.1539 -36666.3121 311.1684 -19.7655 7.7142 350213.8535 12.6333 12.0940 PRESSURE: 47082500 291.47 226.559 -186.502 226.559 -231.263 338.835 -186.502 338.835 5.30496 GPRESSURE: 47082500 371.358 170.852 -109.638 52.0915 -136.192 315.256 -159.712 327.171 -45.9233 PRESSAVG: 47082500 -17.7538 -37.7728 -48.4596 -37.7728 -41.3562 -27.8165 -48.4596 -27.8165 -9.50096 GPRESSAVG: 47082500 -19.6217 -38.4069 -44.3932 -35.8302 -38.2477 -27.3145 -50.9345 -28.094 -9.4981 TIMING: 47082500 CPU: 81331.8, 0.00975035/step Wall: 81331.8, 0.00975035/step, 7.90185 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47082500 1899.2585 10402.0270 6922.9613 85.9772 -81638.2514 829.8603 0.0000 0.0000 24435.7166 -37062.4504 310.5323 -61498.1670 -36882.1801 310.5222 21.8373 63.0809 349712.7839 -22.8703 -22.4558 LDB: ============= START OF LOAD BALANCING ============== 81334 LDB: ============== END OF LOAD BALANCING =============== 81334 LDB: =============== DONE WITH MIGRATION ================ 81334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81334.4 LDB: Largest compute 2795 load 0.042827 is 13.0% of average load 0.330071 LDB: Average compute 0.012485 is 3.8% of average load 0.330071 LDB: TIME 81334.4 LOAD: AVG 0.330071 MAX 0.354582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81334.4 LOAD: AVG 0.330071 MAX 0.354582 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81334.4 LOAD: AVG 0.330071 MAX 0.349248 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81334.4 LDB: =============== DONE WITH MIGRATION ================ 81334.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47083000 -157.469 431.399 327.562 431.399 -206.702 -101.87 327.562 -101.87 -85.5475 GPRESSURE: 47083000 -119.999 423.29 339.846 305.592 -211.659 -30.5678 290.16 -192.43 -73.5212 PRESSAVG: 47083000 -28.4706 7.23162 45.3109 7.23162 7.14213 -2.2879 45.3109 -2.2879 11.8097 GPRESSAVG: 47083000 -27.9929 9.14895 43.2255 6.44078 5.83279 -2.67358 46.7831 -3.26128 12.3975 TIMING: 47083000 CPU: 81336.7, 0.00978947/step Wall: 81336.7, 0.00978947/step, 7.93219 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47083000 1903.6705 10562.4523 6971.8354 88.8832 -81278.1050 510.2754 0.0000 0.0000 24339.9111 -36901.0771 309.3148 -61240.9881 -36727.3737 311.3155 -149.9059 -135.0597 350418.2382 -3.1729 -3.2542 PRESSURE: 47083500 -259.499 77.2603 -265.749 77.2603 397.297 -80.4318 -265.749 -80.4318 -825.801 GPRESSURE: 47083500 -237.389 -12.4572 -365.611 232.437 325.056 -269.95 -278.941 1.08833 -701.906 PRESSAVG: 47083500 -16.0414 -41.1357 -0.730874 -41.1357 -3.15092 -2.54913 -0.730874 -2.54913 24.9275 GPRESSAVG: 47083500 -17.1517 -39.875 -0.718712 -42.1125 -5.27131 -5.77439 -2.06688 -4.23269 23.7434 TIMING: 47083500 CPU: 81341.6, 0.00976724/step Wall: 81341.6, 0.00976724/step, 7.91282 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47083500 1915.7194 10478.4158 6892.4643 87.0864 -81297.4510 527.1907 0.0000 0.0000 24431.7986 -36964.7758 310.4825 -61396.5744 -36786.8587 310.1969 -229.3342 -204.7464 350668.5941 1.9117 0.4402 PRESSURE: 47084000 183.094 -207.041 -111.459 -207.041 112.427 -264.711 -111.459 -264.711 186.255 GPRESSURE: 47084000 90.4172 -206.62 -137.146 -43.2067 248.083 -78.3644 -81.8148 -92.8068 237.851 PRESSAVG: 47084000 -38.7736 -43.4826 50.2561 -43.4826 64.1784 56.958 50.2561 56.958 -3.78113 GPRESSAVG: 47084000 -39.2293 -42.7895 52.7035 -42.6107 64.8341 57.2101 50.4229 60.2713 -3.05413 TIMING: 47084000 CPU: 81346.5, 0.00976442/step Wall: 81346.5, 0.00976442/step, 7.90918 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47084000 1854.1968 10478.2924 6898.4702 92.1783 -81516.2800 590.1682 0.0000 0.0000 24305.0988 -37297.8752 308.8724 -61602.9740 -37130.6867 308.7078 160.5920 192.1171 349616.3437 7.2079 7.5169 LDB: ============= START OF LOAD BALANCING ============== 81349.6 LDB: ============== END OF LOAD BALANCING =============== 81349.6 LDB: =============== DONE WITH MIGRATION ================ 81349.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81350 LDB: Largest compute 100 load 0.045641 is 13.8% of average load 0.330321 LDB: Average compute 0.012460 is 3.8% of average load 0.330321 LDB: TIME 81350 LOAD: AVG 0.330321 MAX 0.367945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81350 LOAD: AVG 0.330321 MAX 0.367945 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81350 LOAD: AVG 0.330321 MAX 0.349775 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81350 LDB: =============== DONE WITH MIGRATION ================ 81350 Info: useSync: 1 useProxySync: 0 PRESSURE: 47084500 108.829 -51.9723 -439.261 -51.9723 -252.948 -228.041 -439.261 -228.041 23.549 GPRESSURE: 47084500 -17.2132 -17.5475 -453.699 -6.88993 -37.0966 -173.693 -484.42 -162.306 72.2196 PRESSAVG: 47084500 5.80182 -94.5069 11.7866 -94.5069 -24.5026 -23.3575 11.7866 -23.3575 36.3963 GPRESSAVG: 47084500 6.91873 -93.9348 9.82368 -94.9594 -26.112 -22.0146 13.1727 -25.0623 34.5535 TIMING: 47084500 CPU: 81351.4, 0.00974592/step Wall: 81351.4, 0.00974592/step, 7.89284 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47084500 1893.1189 10384.8573 6976.4617 106.8997 -81326.8390 504.7874 0.0000 0.0000 24325.9998 -37134.7142 309.1380 -61460.7139 -36962.3259 309.9652 -40.1898 5.9699 349796.1005 5.8985 5.1201 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 417.676 -47.7788 -176.232 -47.7788 126.861 -68.8073 -176.232 -68.8073 -696.043 GPRESSURE: 47085000 385.945 -103.345 -170.873 44.1867 177.919 41.5239 -122.281 -103.662 -696.744 PRESSAVG: 47085000 -2.48526 -21.0157 49.0143 -21.0157 14.0681 23.3211 49.0143 23.3211 10.6832 GPRESSAVG: 47085000 -2.20142 -21.6782 48.2748 -19.1799 14.018 22.8108 47.9129 23.4156 11.5109 TIMING: 47085000 CPU: 81356.2, 0.00978606/step Wall: 81356.2, 0.00978606/step, 7.92399 hours remaining, 3951.871094 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: 47085000 1943.0583 10475.2004 6904.9754 82.5010 -81375.5915 407.6569 0.0000 0.0000 24398.2417 -37163.9579 310.0560 -61562.1995 -36985.2599 310.7775 -50.5023 -44.2932 349992.2930 7.4220 7.7758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47085000 PRESSURE: 47085500 257.383 9.63692 427.329 9.63692 -321.567 -39.3345 427.329 -39.3345 135.327 GPRESSURE: 47085500 292.941 -61.3125 490.708 104.033 -307.09 20.764 480.545 -36.3102 141.267 PRESSAVG: 47085500 46.6471 -1.07351 68.0205 -1.07351 -51.8538 50.7794 68.0205 50.7794 19.671 GPRESSAVG: 47085500 46.1203 0.830582 68.2141 -0.129098 -51.0128 52.2518 69.4675 48.1869 19.3902 TIMING: 47085500 CPU: 81361.1, 0.00974368/step Wall: 81361.1, 0.00974368/step, 7.88832 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47085500 1916.7396 10561.9034 6910.8099 85.1973 -81664.6178 662.5928 0.0000 0.0000 24571.7040 -36955.6708 312.2604 -61527.3748 -36777.4612 311.4558 23.7141 42.3725 350151.7505 4.8214 4.8326 LDB: ============= START OF LOAD BALANCING ============== 81365.3 LDB: ============== END OF LOAD BALANCING =============== 81365.3 LDB: =============== DONE WITH MIGRATION ================ 81365.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81365.7 LDB: Largest compute 98 load 0.046828 is 14.2% of average load 0.330269 LDB: Average compute 0.012519 is 3.8% of average load 0.330269 LDB: TIME 81365.7 LOAD: AVG 0.330269 MAX 0.356468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81365.7 LOAD: AVG 0.330269 MAX 0.356468 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81365.7 LOAD: AVG 0.330269 MAX 0.349435 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81365.7 LDB: =============== DONE WITH MIGRATION ================ 81365.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47086000 139.264 -203.725 99.3652 -203.725 -268.66 -203.884 99.3652 -203.884 29.9929 GPRESSURE: 47086000 331.279 -197.762 47.946 -248.738 -344.373 -336.925 84.9841 38.0724 9.8118 PRESSAVG: 47086000 -29.283 13.1429 43.912 13.1429 -14.0181 70.2984 43.912 70.2984 10.3182 GPRESSAVG: 47086000 -28.3287 12.7704 42.5118 12.7508 -13.9784 69.4043 42.9781 71.6546 11.5254 TIMING: 47086000 CPU: 81366, 0.00977626/step Wall: 81366, 0.00977627/step, 7.91334 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47086000 1930.5324 10596.5329 6975.6057 94.2660 -81631.4360 593.0725 0.0000 0.0000 24476.0144 -36965.4121 311.0444 -61441.4265 -36785.4074 311.4901 -33.1342 -1.0939 348143.5277 -10.9943 -10.2605 PRESSURE: 47086500 -273.239 -212.036 21.7886 -212.036 338.68 73.5104 21.7886 73.5104 805.476 GPRESSURE: 47086500 -217.116 9.23834 139.491 -60.287 405.142 131.05 76.2237 144.184 681.398 PRESSAVG: 47086500 -30.7435 -18.3899 39.4396 -18.3899 41.1648 62.3355 39.4396 62.3355 12.5402 GPRESSAVG: 47086500 -31.3026 -17.0552 38.485 -18.629 41.2878 63.7844 40.3351 62.4515 12.9576 TIMING: 47086500 CPU: 81370.9, 0.00973008/step Wall: 81370.9, 0.00973008/step, 7.87461 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47086500 1873.0495 10428.3062 6958.4056 90.1598 -81170.8607 369.9636 0.0000 0.0000 24291.3584 -37159.6176 308.6977 -61450.9760 -36976.0654 311.3541 290.3054 289.8081 348045.9062 7.6539 7.6476 PRESSURE: 47087000 -439.505 -91.1521 -189.079 -91.1521 -154.927 76.6007 -189.079 76.6007 -140.511 GPRESSURE: 47087000 -437.746 -86.113 -188.265 -399.355 -198.644 33.0102 -206.292 140.311 -150.518 PRESSAVG: 47087000 -69.315 15.923 15.1272 15.923 86.0127 51.3758 15.1272 51.3758 -11.7286 GPRESSAVG: 47087000 -69.8842 15.0166 14.4399 15.5289 86.8228 50.6907 13.5123 51.2332 -12.0552 TIMING: 47087000 CPU: 81375.7, 0.00972615/step Wall: 81375.7, 0.00972615/step, 7.87008 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47087000 1925.4505 10334.3037 6962.3003 89.1045 -81648.4466 683.3832 0.0000 0.0000 24539.4532 -37114.4513 311.8506 -61653.9045 -36932.1171 310.9747 -244.9809 -262.3027 349301.2376 1.6564 1.6278 LDB: ============= START OF LOAD BALANCING ============== 81380.8 LDB: ============== END OF LOAD BALANCING =============== 81380.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81380.8 LDB: ============= START OF LOAD BALANCING ============== 81381.2 LDB: Largest compute 2522 load 0.043079 is 13.0% of average load 0.330884 LDB: Average compute 0.012458 is 3.8% of average load 0.330884 LDB: TIME 81381.2 LOAD: AVG 0.330884 MAX 0.365461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81381.2 LOAD: AVG 0.330884 MAX 0.365461 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81381.2 LOAD: AVG 0.330884 MAX 0.349049 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81381.2 LDB: =============== DONE WITH MIGRATION ================ 81381.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47087500 -807.941 -267.34 314.039 -267.34 -226.755 -66.4598 314.039 -66.4598 -592.274 GPRESSURE: 47087500 -827.642 -124.59 312.807 -209.276 -165.841 -34.9718 301.085 11.1509 -568.439 PRESSAVG: 47087500 61.1238 -12.2242 74.8137 -12.2242 -35.3335 -14.3136 74.8137 -14.3136 9.47736 GPRESSAVG: 47087500 62.879 -13.6919 74.5262 -12.1684 -35.834 -13.6251 72.5906 -13.7841 9.359 TIMING: 47087500 CPU: 81380.6, 0.0097607/step Wall: 81380.6, 0.0097607/step, 7.89668 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47087500 1887.2414 10452.4377 6914.4715 86.8524 -81277.5976 375.9446 0.0000 0.0000 24265.8417 -37294.8083 308.3735 -61560.6500 -37117.6863 308.9470 -542.3234 -520.6405 350734.6346 11.7559 12.1346 PRESSURE: 47088000 434.476 169.93 214.158 169.93 -131.965 3.41798 214.158 3.41798 411.197 GPRESSURE: 47088000 415.628 95.2348 106.009 266.935 -20.837 123.186 462.279 -149.143 424.585 PRESSAVG: 47088000 -7.496 1.71497 91.5464 1.71497 -28.0071 22.8173 91.5464 22.8173 -14.1385 GPRESSAVG: 47088000 -8.08497 3.1939 92.6618 1.71923 -29.5042 21.5125 90.6692 21.9717 -15.976 TIMING: 47088000 CPU: 81385.5, 0.00974681/step Wall: 81385.5, 0.00974681/step, 7.88408 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47088000 1925.3185 10501.8591 6975.9762 95.9168 -81407.1774 496.2288 0.0000 0.0000 24372.2702 -37039.6078 309.7260 -61411.8781 -36856.8634 310.4229 237.9027 273.1254 350034.1137 -16.5472 -17.8550 PRESSURE: 47088500 89.7646 -366.46 -146.35 -366.46 345.502 -241.865 -146.35 -241.865 27.4662 GPRESSURE: 47088500 -5.72439 -288.372 -172.592 -180.635 344.665 -191.694 -31.1815 -181.836 193.679 PRESSAVG: 47088500 62.8363 -21.2961 22.9719 -21.2961 -65.5034 2.81811 22.9719 2.81811 3.46732 GPRESSAVG: 47088500 64.0685 -21.1249 22.8344 -21.2016 -63.8501 3.63582 22.2297 0.607473 2.26573 TIMING: 47088500 CPU: 81390.4, 0.0097631/step Wall: 81390.4, 0.0097631/step, 7.89591 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47088500 1916.4360 10420.7103 6958.6089 79.4628 -81368.7759 573.0687 0.0000 0.0000 24621.3747 -36799.1145 312.8916 -61420.4892 -36623.9178 311.3449 154.2444 177.5397 349364.9750 0.2667 0.8281 LDB: ============= START OF LOAD BALANCING ============== 81396.4 LDB: ============== END OF LOAD BALANCING =============== 81396.4 LDB: =============== DONE WITH MIGRATION ================ 81396.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81396.8 LDB: Largest compute 98 load 0.044718 is 13.6% of average load 0.329057 LDB: Average compute 0.012454 is 3.8% of average load 0.329057 LDB: TIME 81396.8 LOAD: AVG 0.329057 MAX 0.348876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81396.8 LOAD: AVG 0.329057 MAX 0.348876 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81396.8 LOAD: AVG 0.329057 MAX 0.347629 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81396.8 LDB: =============== DONE WITH MIGRATION ================ 81396.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47089000 126.557 -160.662 -5.79588 -160.662 182.759 -113.489 -5.79588 -113.489 -107.443 GPRESSURE: 47089000 -14.5929 -127.446 29.46 -182.429 236.53 -185.736 95.8122 4.49934 -30.0185 PRESSAVG: 47089000 34.9385 -80.1909 56.736 -80.1909 -15.3402 -24.6578 56.736 -24.6578 -6.958 GPRESSAVG: 47089000 35.416 -80.5234 53.9724 -78.9106 -15.7741 -25.2863 58.1214 -24.1741 -6.67938 TIMING: 47089000 CPU: 81395.2, 0.00968564/step Wall: 81395.2, 0.00968564/step, 7.83191 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47089000 1896.3917 10455.7382 6941.2489 92.0429 -81475.9887 641.5734 0.0000 0.0000 24463.9079 -36985.0856 310.8905 -61448.9935 -36817.1167 311.3466 67.2911 63.9729 349504.7740 4.2134 4.3208 PRESSURE: 47089500 196.36 157.171 215.119 157.171 -445.288 -151.19 215.119 -151.19 136.031 GPRESSURE: 47089500 -12.0066 251.095 254.002 58.7082 -347.629 -107.139 158.808 -255.93 343.694 PRESSAVG: 47089500 12.3856 3.66591 14.5451 3.66591 13.102 -65.9553 14.5451 -65.9553 12.3293 GPRESSAVG: 47089500 11.2201 4.89666 15.3382 2.30579 13.9342 -65.5912 14.1368 -67.3231 11.6474 TIMING: 47089500 CPU: 81400.1, 0.00972549/step Wall: 81400.1, 0.00972549/step, 7.86279 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47089500 1896.0739 10341.4690 6933.3897 78.8447 -81714.9677 597.2725 0.0000 0.0000 24824.1155 -37043.8023 315.4681 -61867.9178 -36853.4583 310.1662 -37.6326 -5.3142 349024.1326 12.6057 12.2672 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 -405.69 -154.831 81.2852 -154.831 -40.5456 27.9084 81.2852 27.9084 -545.311 GPRESSURE: 47090000 -327.588 -66.5622 205.125 -294.212 -100.082 45.0465 122.314 -114.651 -485.755 PRESSAVG: 47090000 8.52249 -13.1254 16.9907 -13.1254 28.8831 -22.7535 16.9907 -22.7535 32.5487 GPRESSAVG: 47090000 8.62095 -13.9241 17.1423 -14.6651 27.1512 -23.948 17.869 -21.3802 33.246 TIMING: 47090000 CPU: 81405, 0.00985288/step Wall: 81405, 0.00985288/step, 7.96441 hours remaining, 3951.871094 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: 47090000 1934.9254 10465.4095 6977.9308 83.2032 -81126.3182 414.5379 0.0000 0.0000 24379.3165 -36870.9950 309.8155 -61250.3115 -36695.5067 310.9407 -330.5154 -304.4750 350953.6140 23.3181 23.0060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47090000 PRESSURE: 47090500 -103.192 173.912 253.053 173.912 582.064 -32.7655 253.053 -32.7655 558.446 GPRESSURE: 47090500 3.55712 190.393 211.058 266.055 428.007 -7.80406 232.266 -111.119 700.862 PRESSAVG: 47090500 -11.7454 1.11058 -50.6229 1.11058 -24.3041 -13.6254 -50.6229 -13.6254 -18.1076 GPRESSAVG: 47090500 -12.312 0.896439 -50.0441 2.83713 -22.7117 -12.9374 -51.3503 -16.2808 -19.3494 TIMING: 47090500 CPU: 81409.9, 0.00971165/step Wall: 81409.9, 0.00971165/step, 7.8489 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47090500 1882.7036 10575.3097 6944.2995 84.5795 -81404.0854 642.7792 0.0000 0.0000 24472.6041 -36801.8097 311.0010 -61274.4139 -36631.0918 311.7181 345.7725 377.4754 348779.5540 -18.0524 -18.1244 LDB: ============= START OF LOAD BALANCING ============== 81412 LDB: ============== END OF LOAD BALANCING =============== 81412 LDB: =============== DONE WITH MIGRATION ================ 81412 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81412.4 LDB: Largest compute 2528 load 0.045730 is 13.9% of average load 0.330008 LDB: Average compute 0.012471 is 3.8% of average load 0.330008 LDB: TIME 81412.4 LOAD: AVG 0.330008 MAX 0.359385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81412.4 LOAD: AVG 0.330008 MAX 0.359385 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81412.4 LOAD: AVG 0.330008 MAX 0.348932 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81412.4 LDB: =============== DONE WITH MIGRATION ================ 81412.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47091000 196.764 32.7553 -5.21837 32.7553 -188.428 272.492 -5.21837 272.492 363.083 GPRESSURE: 47091000 203.566 -13.1098 -45.8517 -5.69842 -108.24 235.164 72.142 250.351 337.773 PRESSAVG: 47091000 -83.4905 30.2015 5.70361 30.2015 39.7743 16.3289 5.70361 16.3289 -6.60508 GPRESSAVG: 47091000 -83.8804 28.7306 4.588 31.3661 40.47 15.8466 5.54213 16.5842 -7.05815 TIMING: 47091000 CPU: 81414.7, 0.00975495/step Wall: 81414.7, 0.00975495/step, 7.88254 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47091000 1913.6872 10352.9657 6925.2095 91.1966 -81203.6927 434.4007 0.0000 0.0000 24461.2342 -37024.9988 310.8565 -61486.2330 -36846.6121 310.7125 123.8063 144.3659 349591.6120 -16.7738 -16.8229 PRESSURE: 47091500 -190.583 24.5408 15.7677 24.5408 -212.794 62.4952 15.7677 62.4952 -167.963 GPRESSURE: 47091500 -314.609 -74.7307 37.1211 64.1601 -144.419 247.755 -22.9127 73.9821 -68.1604 PRESSAVG: 47091500 -19.2054 -35.96 3.56011 -35.96 29.5185 -15.9842 3.56011 -15.9842 -6.10694 GPRESSAVG: 47091500 -19.8653 -35.9821 5.19082 -37.5482 29.6586 -16.7433 2.02563 -15.8932 -4.10439 TIMING: 47091500 CPU: 81419.6, 0.00980254/step Wall: 81419.6, 0.00980254/step, 7.91963 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47091500 1879.4981 10547.5254 6966.5708 84.4603 -81073.3680 394.2320 0.0000 0.0000 24413.8276 -36787.2539 310.2541 -61201.0815 -36604.8074 310.4577 -190.4466 -175.7294 351788.1041 1.4021 1.8963 PRESSURE: 47092000 312.323 402.178 236.554 402.178 333.215 15.5958 236.554 15.5958 -169.443 GPRESSURE: 47092000 342.573 364.805 196.122 417.034 363.84 -56.6019 389.005 -95.1499 -183.126 PRESSAVG: 47092000 -37.9164 -0.718118 44.2778 -0.718118 42.0311 31.5071 44.2778 31.5071 3.3743 GPRESSAVG: 47092000 -37.8156 -0.569286 44.0973 -0.186622 39.9243 31.391 43.8411 31.9017 2.95851 TIMING: 47092000 CPU: 81424.5, 0.00978074/step Wall: 81424.5, 0.00978074/step, 7.90067 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47092000 1873.7875 10488.9483 6919.5800 94.8148 -81363.0225 644.9828 0.0000 0.0000 24290.8099 -37050.0993 308.6908 -61340.9092 -36872.3966 310.3078 158.6984 174.4291 350161.0562 2.4963 1.6891 LDB: ============= START OF LOAD BALANCING ============== 81427.7 LDB: ============== END OF LOAD BALANCING =============== 81427.7 LDB: =============== DONE WITH MIGRATION ================ 81427.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81428.1 LDB: Largest compute 2612 load 0.046414 is 14.0% of average load 0.330592 LDB: Average compute 0.012488 is 3.8% of average load 0.330592 LDB: TIME 81428.1 LOAD: AVG 0.330592 MAX 0.353227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81428.1 LOAD: AVG 0.330592 MAX 0.353227 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81428.1 LOAD: AVG 0.330592 MAX 0.349772 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81428.1 LDB: =============== DONE WITH MIGRATION ================ 81428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47092500 -644.986 255.17 -78.4892 255.17 -465.273 -31.6666 -78.4892 -31.6666 -280.355 GPRESSURE: 47092500 -675.065 226.562 -289.325 426.126 -486.448 -10.5372 26.901 27.35 -221.529 PRESSAVG: 47092500 -51.2817 26.611 -28.2486 26.611 77.1976 8.78426 -28.2486 8.78426 22.6694 GPRESSAVG: 47092500 -50.0649 26.3482 -27.7498 27.6581 77.6481 7.84744 -29.5231 8.53416 22.9317 TIMING: 47092500 CPU: 81429.4, 0.00973158/step Wall: 81429.4, 0.00973158/step, 7.8596 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47092500 1896.9927 10575.2548 6948.2379 82.5764 -81277.9625 331.1829 0.0000 0.0000 24322.8244 -37120.8935 309.0976 -61443.7179 -36950.6012 309.9495 -463.5378 -461.0140 350162.7567 16.1951 16.8383 PRESSURE: 47093000 -176.318 61.7508 70.3736 61.7508 -98.0868 -102.814 70.3736 -102.814 90.6572 GPRESSURE: 47093000 110.878 175.918 -32.8118 96.6241 -221.48 -91.7085 -94.7621 -48.6692 27.5999 PRESSAVG: 47093000 47.7653 -2.03717 12.2865 -2.03717 23.1327 13.7783 12.2865 13.7783 31.3626 GPRESSAVG: 47093000 47.6827 -4.29308 12.9135 -1.87312 23.9926 15.6779 12.2233 14.5539 31.2217 TIMING: 47093000 CPU: 81434.2, 0.00967861/step Wall: 81434.2, 0.00967861/step, 7.81547 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47093000 1886.2113 10385.1303 6920.9055 109.5484 -81379.9442 510.3952 0.0000 0.0000 24505.6798 -37062.0736 311.4214 -61567.7534 -36887.7808 310.5536 -61.2493 -27.6673 347591.1448 34.0869 34.2990 PRESSURE: 47093500 -146.585 16.1466 135.179 16.1466 14.4065 325.361 135.179 325.361 280.618 GPRESSURE: 47093500 11.3985 -197.745 208.967 -34.5002 16.8396 325.591 146.523 446.363 170.942 PRESSAVG: 47093500 37.0014 -12.3116 21.6148 -12.3116 -11.4608 18.3115 21.6148 18.3115 -7.10691 GPRESSAVG: 47093500 36.3239 -12.7052 21.3748 -11.2711 -11.1943 18.6656 23.5269 17.3928 -6.63677 TIMING: 47093500 CPU: 81439.1, 0.00973713/step Wall: 81439.1, 0.00973713/step, 7.86138 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47093500 1862.1106 10470.7949 6973.9183 85.0811 -80946.2309 313.5056 0.0000 0.0000 24436.3200 -36804.5005 310.5399 -61240.8205 -36624.8147 310.9264 49.4799 66.3934 350367.3654 6.1446 6.1643 LDB: ============= START OF LOAD BALANCING ============== 81443.2 LDB: ============== END OF LOAD BALANCING =============== 81443.2 LDB: =============== DONE WITH MIGRATION ================ 81443.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81443.6 LDB: Largest compute 2528 load 0.044381 is 13.4% of average load 0.330472 LDB: Average compute 0.012449 is 3.8% of average load 0.330472 LDB: TIME 81443.6 LOAD: AVG 0.330472 MAX 0.354545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81443.6 LOAD: AVG 0.330472 MAX 0.354545 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81443.6 LOAD: AVG 0.330472 MAX 0.349839 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81443.6 LDB: =============== DONE WITH MIGRATION ================ 81443.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47094000 -10.3315 -64.5226 198.262 -64.5226 -128.697 -32.1331 198.262 -32.1331 491.716 GPRESSURE: 47094000 -6.69684 -108.676 282.901 -234.272 -14.5619 -28.9045 226.01 -145.282 510.83 PRESSAVG: 47094000 -67.7056 -31.8515 30.7367 -31.8515 -27.9974 11.2958 30.7367 11.2958 0.375033 GPRESSAVG: 47094000 -68.1494 -30.2124 31.0783 -31.7903 -27.7251 9.2583 32.3896 12.6709 0.505899 TIMING: 47094000 CPU: 81444, 0.00973279/step Wall: 81444, 0.00973279/step, 7.85652 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47094000 1931.2359 10454.3343 6975.8425 92.9255 -81339.2089 476.2846 0.0000 0.0000 24371.3911 -37037.1949 309.7148 -61408.5860 -36859.4546 310.1334 117.5626 163.1905 350947.9849 -31.7760 -31.7895 PRESSURE: 47094500 -197.704 43.2238 -17.8383 43.2238 127.427 44.9661 -17.8383 44.9661 -70.3331 GPRESSURE: 47094500 -86.479 -118.353 98.1075 -58.9271 83.5895 10.3864 -40.6676 -9.15586 -17.048 PRESSAVG: 47094500 -111.819 -66.6372 -0.353448 -66.6372 56.4508 -24.6554 -0.353448 -24.6554 5.18803 GPRESSAVG: 47094500 -108.495 -66.0408 3.03728 -67.1291 57.6492 -25.823 -2.63715 -24.902 4.96773 TIMING: 47094500 CPU: 81448.8, 0.00971172/step Wall: 81448.8, 0.00971172/step, 7.83816 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47094500 1944.4340 10392.6708 6981.9515 88.6314 -81661.2001 614.9675 0.0000 0.0000 24416.8279 -37221.7170 310.2922 -61638.5449 -37037.5503 309.0965 -46.8698 -6.6458 348958.0746 -16.7266 -15.2927 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 139.421 -302.698 142.163 -302.698 -88.3616 -349.305 142.163 -349.305 364.078 GPRESSURE: 47095000 145.778 -357.125 63.3885 -293.846 -60.9927 -314.487 133.472 -404.081 345.626 PRESSAVG: 47095000 -53.994 -2.73 -24.4547 -2.73 7.34828 13.8609 -24.4547 13.8609 45.6925 GPRESSAVG: 47095000 -53.8999 -1.44423 -24.9406 -1.52248 8.35682 13.9591 -26.005 16.3468 46.2457 TIMING: 47095000 CPU: 81453.9, 0.0100777/step Wall: 81453.9, 0.0100777/step, 8.13217 hours remaining, 3951.871094 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: 47095000 1882.3463 10385.4113 6970.3403 105.1774 -81559.3283 699.2506 0.0000 0.0000 24571.8515 -36944.9507 312.2623 -61516.8023 -36769.5590 310.1286 138.3791 143.4703 349370.4927 -0.3177 0.2342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47095000 LDB: ============= START OF LOAD BALANCING ============== 81459 LDB: ============== END OF LOAD BALANCING =============== 81459 LDB: =============== DONE WITH MIGRATION ================ 81459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81459.4 LDB: Largest compute 2523 load 0.044003 is 13.4% of average load 0.329432 LDB: Average compute 0.012484 is 3.8% of average load 0.329432 LDB: TIME 81459.4 LOAD: AVG 0.329432 MAX 0.358372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81459.4 LOAD: AVG 0.329432 MAX 0.358372 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81459.4 LOAD: AVG 0.329432 MAX 0.34877 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81459.4 LDB: =============== DONE WITH MIGRATION ================ 81459.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47095500 -228.866 287.998 427.31 287.998 419.201 131.293 427.31 131.293 -333.568 GPRESSURE: 47095500 -93.5109 111.617 328.815 251.206 268.48 76.3012 455.891 109.561 -261.334 PRESSAVG: 47095500 -81.0476 8.72964 45.2669 8.72964 54.1148 26.4437 45.2669 26.4437 25.587 GPRESSAVG: 47095500 -81.4207 8.66841 43.446 10.7161 51.6954 27.704 47.2181 26.8352 25.7173 TIMING: 47095500 CPU: 81458.7, 0.00977633/step Wall: 81458.7, 0.00977633/step, 7.88759 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47095500 1925.9067 10619.5305 6945.0120 82.3628 -81143.4802 279.0703 0.0000 0.0000 24436.2963 -36855.3016 310.5396 -61291.5979 -36679.3418 311.3895 -47.7443 -28.7883 350205.2486 -0.4486 -1.3360 PRESSURE: 47096000 827.954 303.915 -100.782 303.915 -3.263 -169.128 -100.782 -169.128 190.302 GPRESSURE: 47096000 697.772 244.157 -280.87 192.323 68.8438 -237.949 44.2885 -256.03 197.202 PRESSAVG: 47096000 -22.8364 36.864 33.221 36.864 83.6337 33.0708 33.221 33.0708 -13.0366 GPRESSAVG: 47096000 -24.0923 38.0537 32.0839 35.9284 82.228 33.0818 34.0246 30.937 -13.1258 TIMING: 47096000 CPU: 81463.6, 0.00979074/step Wall: 81463.6, 0.00979074/step, 7.89786 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47096000 1897.9079 10451.0166 6947.7929 94.3394 -81448.1842 486.6576 0.0000 0.0000 24401.2584 -37169.2114 310.0944 -61570.4698 -36993.3588 311.0932 338.3311 321.2726 347993.8318 15.9202 15.0033 PRESSURE: 47096500 58.6624 -263.421 -244.669 -263.421 -517.708 -60.4478 -244.669 -60.4478 -1.83083 GPRESSURE: 47096500 46.1541 -347.562 -241.543 -321.992 -376.189 -133.846 -195.282 -76.9742 -93.5889 PRESSAVG: 47096500 -34.4181 -73.6002 34.1613 -73.6002 58.1612 -43.5798 34.1613 -43.5798 -46.4398 GPRESSAVG: 47096500 -33.267 -76.3876 34.3129 -72.404 57.8023 -41.9242 33.6356 -45.1844 -47.6043 TIMING: 47096500 CPU: 81468.5, 0.00979888/step Wall: 81468.5, 0.00979887/step, 7.90306 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47096500 1905.3178 10341.7934 6962.0909 84.1774 -81297.2903 453.4049 0.0000 0.0000 24305.4778 -37245.0281 308.8772 -61550.5059 -37073.2912 309.2207 -153.6256 -141.2081 349019.4656 -7.5656 -7.6897 LDB: ============= START OF LOAD BALANCING ============== 81474.7 LDB: ============== END OF LOAD BALANCING =============== 81474.7 LDB: =============== DONE WITH MIGRATION ================ 81474.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81475.1 LDB: Largest compute 2528 load 0.044938 is 13.6% of average load 0.330345 LDB: Average compute 0.012517 is 3.8% of average load 0.330345 LDB: TIME 81475.1 LOAD: AVG 0.330345 MAX 0.360142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81475.1 LOAD: AVG 0.330345 MAX 0.360142 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81475.1 LOAD: AVG 0.330345 MAX 0.349703 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81475.1 LDB: =============== DONE WITH MIGRATION ================ 81475.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47097000 12.547 97.3884 113.912 97.3884 -216.94 136.678 113.912 136.678 -149.155 GPRESSURE: 47097000 -17.7637 12.4285 314.09 46.9811 -207.993 49.1137 125.718 297.655 -64.985 PRESSAVG: 47097000 -73.9989 -12.0544 48.0311 -12.0544 67.5436 35.1219 48.0311 35.1219 6.07055 GPRESSAVG: 47097000 -73.4752 -13.3218 48.3221 -12.4769 67.8453 33.8305 45.1164 35.4415 6.14977 TIMING: 47097000 CPU: 81473.5, 0.00985608/step Wall: 81473.5, 0.00985608/step, 7.94783 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47097000 1934.8066 10406.8732 6881.7834 82.3399 -81210.4029 356.3419 0.0000 0.0000 24319.1989 -37229.0591 309.0515 -61548.2579 -37056.6269 310.3631 -117.8495 -96.9140 349397.8535 -0.1282 0.1733 PRESSURE: 47097500 60.1344 45.8425 0.45862 45.8425 -210.419 -157.587 0.45862 -157.587 532.378 GPRESSURE: 47097500 141.933 -43.1424 54.7442 -32.7461 -223.692 -118.975 -144.82 -322.764 476.636 PRESSAVG: 47097500 -72.5502 -6.69645 30.7514 -6.69645 67.7678 -26.3723 30.7514 -26.3723 -6.79237 GPRESSAVG: 47097500 -73.6626 -5.5626 30.0418 -7.64244 69.2733 -25.8829 31.4377 -27.2847 -6.82913 TIMING: 47097500 CPU: 81478.4, 0.00980066/step Wall: 81478.4, 0.00980066/step, 7.90179 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47097500 1910.7276 10256.7212 6942.2401 97.1724 -81354.7551 509.2013 0.0000 0.0000 24331.5804 -37307.1121 309.2089 -61638.6925 -37115.9632 310.1026 127.3644 131.6255 349548.4140 -3.8583 -3.7395 PRESSURE: 47098000 -180.868 -15.9152 -324.494 -15.9152 18.3835 258.55 -324.494 258.55 -82.8225 GPRESSURE: 47098000 -108.352 -269.75 -400.776 200.785 -81.7632 359.986 -134.585 372.136 -9.28041 PRESSAVG: 47098000 3.23815 15.0908 62.3259 15.0908 -18.1651 -8.15552 62.3259 -8.15552 -3.49065 GPRESSAVG: 47098000 3.13957 13.5297 62.1958 18.763 -19.1942 -6.38192 64.8909 -6.8401 -4.67024 TIMING: 47098000 CPU: 81483.3, 0.00978567/step Wall: 81483.3, 0.00978567/step, 7.88834 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47098000 1856.5377 10319.5717 6994.1617 85.6175 -81524.3130 463.2438 0.0000 0.0000 24685.5781 -37119.6026 313.7075 -61805.1807 -36928.6007 310.3025 -81.7690 -66.4653 349076.0913 -6.1392 -6.9083 PRESSURE: 47098500 -42.5456 176.252 -13.7493 176.252 -183.4 -20.6197 -13.7493 -20.6197 129.075 GPRESSURE: 47098500 -70.8314 126.118 -47.0921 33.5335 -276.749 -40.8522 96.1964 97.2749 271.079 PRESSAVG: 47098500 -97.2832 -3.23495 44.818 -3.23495 68.9308 -6.51857 44.818 -6.51857 9.30659 GPRESSAVG: 47098500 -99.7688 -2.34015 45.204 -3.64293 69.1117 -6.88676 42.8309 -7.1148 10.8614 TIMING: 47098500 CPU: 81488.1, 0.00972395/step Wall: 81488.1, 0.00972395/step, 7.83723 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47098500 1878.5429 10399.0386 6887.4205 94.5906 -81442.2316 493.6044 0.0000 0.0000 24558.3926 -37130.6419 312.0912 -61689.0345 -36950.2047 311.3868 -32.2902 -25.5005 349099.7723 -6.3486 -6.5986 LDB: ============= START OF LOAD BALANCING ============== 81490.3 LDB: ============== END OF LOAD BALANCING =============== 81490.3 LDB: =============== DONE WITH MIGRATION ================ 81490.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81490.7 LDB: Largest compute 91 load 0.045795 is 13.8% of average load 0.331556 LDB: Average compute 0.012541 is 3.8% of average load 0.331556 LDB: TIME 81490.7 LOAD: AVG 0.331556 MAX 0.356605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81490.7 LOAD: AVG 0.331556 MAX 0.356605 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81490.7 LOAD: AVG 0.331556 MAX 0.350648 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81490.7 LDB: =============== DONE WITH MIGRATION ================ 81490.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47099000 226.317 46.4759 -29.5936 46.4759 355.07 -352.92 -29.5936 -352.92 395.168 GPRESSURE: 47099000 277.483 60.3624 78.9993 182.569 312.455 -291.219 120.903 -384.919 426.185 PRESSAVG: 47099000 -50.3278 75.0814 12.8391 75.0814 43.6372 12.5797 12.8391 12.5797 -3.1499 GPRESSAVG: 47099000 -50.9431 74.7722 14.3991 76.04 43.7213 13.1075 10.3454 10.3501 -3.98305 TIMING: 47099000 CPU: 81493, 0.00978792/step Wall: 81493, 0.00978792/step, 7.88743 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47099000 1909.9266 10502.8781 6981.9441 84.7632 -81118.1492 345.1518 0.0000 0.0000 24235.6896 -37057.7958 307.9903 -61293.4854 -36883.3814 310.1884 325.5183 338.7076 350167.8687 -3.2802 -3.7349 PRESSURE: 47099500 -312.084 434.05 -312.683 434.05 281.563 90.628 -312.683 90.628 -342.975 GPRESSURE: 47099500 -282.44 444.125 -396.592 326.493 291.834 42.6767 -108.902 362.213 -287.594 PRESSAVG: 47099500 -18.1701 11.1916 34.9794 11.1916 2.71656 44.2985 34.9794 44.2985 -12.8662 GPRESSAVG: 47099500 -17.9114 8.6995 34.0004 12.4941 0.37005 43.6468 35.5297 46.2374 -12.4139 TIMING: 47099500 CPU: 81497.9, 0.00973425/step Wall: 81497.9, 0.00973425/step, 7.84283 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47099500 1859.0650 10479.6692 6921.1851 86.5597 -81663.4288 704.5713 0.0000 0.0000 24384.1681 -37228.2104 309.8772 -61612.3785 -37051.1106 310.3193 -124.4988 -92.7333 349533.3091 -9.4399 -9.9851 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 107.588 -2.12458 -170.693 -2.12458 -82.2514 178.824 -170.693 178.824 -599.316 GPRESSURE: 47100000 145.275 -50.8029 -158.666 65.4086 -82.837 174.073 -215.499 153.48 -584.717 PRESSAVG: 47100000 -0.879256 -17.1481 29.997 -17.1481 -19.7328 23.0361 29.997 23.0361 -5.16173 GPRESSAVG: 47100000 -1.54329 -17.2722 29.4082 -15.298 -20.656 21.7321 28.6906 23.6914 -7.41894 TIMING: 47100000 CPU: 81502.8, 0.00976173/step Wall: 81502.8, 0.00976173/step, 7.86362 hours remaining, 3951.871094 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: 47100000 1871.9103 10516.6528 6889.3620 90.1715 -81540.5064 710.6367 0.0000 0.0000 24562.8843 -36898.8889 312.1483 -61461.7732 -36721.0191 310.2538 -191.3267 -174.0932 350080.7963 -8.5913 -9.8727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47100000 LDB: ============= START OF LOAD BALANCING ============== 81505.9 LDB: ============== END OF LOAD BALANCING =============== 81505.9 LDB: =============== DONE WITH MIGRATION ================ 81505.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81506.3 LDB: Largest compute 2612 load 0.043984 is 13.3% of average load 0.330298 LDB: Average compute 0.012514 is 3.8% of average load 0.330298 LDB: TIME 81506.3 LOAD: AVG 0.330298 MAX 0.362894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81506.3 LOAD: AVG 0.330298 MAX 0.362894 PROXIES: TOTAL 1070 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81506.3 LOAD: AVG 0.330298 MAX 0.349268 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81506.3 LDB: =============== DONE WITH MIGRATION ================ 81506.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47100500 -215.891 -143.997 -121.857 -143.997 362.194 -66.9665 -121.857 -66.9665 -631.176 GPRESSURE: 47100500 -78.4843 -84.608 -116.39 -15.9234 237.553 -161.201 -219.637 -19.5487 -542.19 PRESSAVG: 47100500 -85.0936 45.041 -5.5508 45.041 58.8125 6.57872 -5.5508 6.57872 -1.63007 GPRESSAVG: 47100500 -83.5691 46.2557 -5.82534 44.8194 58.4216 7.0356 -4.93396 5.06741 -2.83569 TIMING: 47100500 CPU: 81507.6, 0.00968722/step Wall: 81507.6, 0.00968722/step, 7.80225 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47100500 1952.8484 10460.1942 6963.2992 94.1249 -81396.4373 417.7848 0.0000 0.0000 24413.9811 -37094.2047 310.2560 -61508.1858 -36912.7679 310.8610 -161.6242 -127.7073 349000.6461 -9.3037 -9.3277 PRESSURE: 47101000 -290.408 168.509 -269.661 168.509 146.978 -183.854 -269.661 -183.854 29.1439 GPRESSURE: 47101000 -212.407 125.524 -203.696 65.0575 13.4704 -276.175 -207.766 3.26309 181.638 PRESSAVG: 47101000 -17.8295 12.8761 16.8498 12.8761 50.5886 0.122703 16.8498 0.122703 -21.4161 GPRESSAVG: 47101000 -19.3957 12.6601 18.3212 12.3983 49.2036 1.74245 17.6044 1.33396 -21.8056 TIMING: 47101000 CPU: 81512.5, 0.0097583/step Wall: 81512.5, 0.00975831/step, 7.85815 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47101000 1902.6883 10411.7399 6924.2165 92.3581 -81408.0463 564.3544 0.0000 0.0000 24348.2097 -37164.4794 309.4202 -61512.6892 -36983.8737 309.4208 -38.0954 -5.7662 349910.7333 3.7810 2.6674 PRESSURE: 47101500 -343.195 -279.808 -70.3865 -279.808 318.485 206.212 -70.3865 206.212 -177.756 GPRESSURE: 47101500 -219.394 -244.657 -56.8766 -177.063 164.593 159.634 -263.934 129.091 -123.35 PRESSAVG: 47101500 -32.6294 47.5791 61.0085 47.5791 28.5876 30.6794 61.0085 30.6794 -2.4807 GPRESSAVG: 47101500 -33.0349 45.7471 60.6157 47.0194 30.2712 30.0033 59.2684 30.329 -2.13651 TIMING: 47101500 CPU: 81517.4, 0.0097723/step Wall: 81517.4, 0.0097723/step, 7.86806 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47101500 1891.8109 10534.0138 6980.0180 93.1651 -81574.7954 411.0170 0.0000 0.0000 24559.4850 -37105.2855 312.1051 -61664.7706 -36928.0410 310.6303 -67.4887 -59.3838 348080.0271 -2.1742 -1.6334 LDB: ============= START OF LOAD BALANCING ============== 81521.5 LDB: ============== END OF LOAD BALANCING =============== 81521.5 LDB: =============== DONE WITH MIGRATION ================ 81521.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81521.9 LDB: Largest compute 2528 load 0.046962 is 14.2% of average load 0.330868 LDB: Average compute 0.012506 is 3.8% of average load 0.330868 LDB: TIME 81521.9 LOAD: AVG 0.330868 MAX 0.354436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81521.9 LOAD: AVG 0.330868 MAX 0.354436 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81521.9 LOAD: AVG 0.330868 MAX 0.350544 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81521.9 LDB: =============== DONE WITH MIGRATION ================ 81521.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47102000 190.393 -164.49 171.577 -164.49 36.5213 -54.1517 171.577 -54.1517 139.661 GPRESSURE: 47102000 271.623 -131.684 213.522 -18.2462 -104.124 -88.7012 159.687 -118.602 191.015 PRESSAVG: 47102000 61.9779 30.5895 -74.6439 30.5895 -14.369 36.3394 -74.6439 36.3394 -3.82927 GPRESSAVG: 47102000 63.4043 32.4764 -75.9533 28.0929 -13.8938 35.8374 -73.0201 37.1147 -1.98776 TIMING: 47102000 CPU: 81522.3, 0.00983371/step Wall: 81522.3, 0.0098337/step, 7.91613 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47102000 1903.8864 10377.9759 6962.0621 88.5450 -81731.5680 706.8579 0.0000 0.0000 24444.6474 -37247.5933 310.6458 -61692.2407 -37068.9907 310.9774 122.1917 119.5046 349334.2018 14.5932 15.8409 PRESSURE: 47102500 -88.8519 154.055 -53.2467 154.055 491.457 -34.6097 -53.2467 -34.6097 480.703 GPRESSURE: 47102500 71.0208 170.417 -70.2325 -59.3648 442.103 -68.2758 143.95 57.2721 395.625 PRESSAVG: 47102500 -91.7346 44.0504 -35.5102 44.0504 17.3212 -6.44987 -35.5102 -6.44987 -28.2729 GPRESSAVG: 47102500 -90.0343 43.0733 -33.8102 45.0247 16.2795 -7.51605 -34.6826 -7.08977 -29.7082 TIMING: 47102500 CPU: 81527.2, 0.00978985/step Wall: 81527.2, 0.00978985/step, 7.87947 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47102500 1910.4494 10463.5301 6950.6623 96.5293 -81485.5626 626.8907 0.0000 0.0000 24396.6330 -37040.8678 310.0356 -61437.5008 -36866.7931 309.9911 294.4361 302.9161 349494.6897 -34.2287 -34.4876 PRESSURE: 47103000 -298.218 -357.155 -70.7471 -357.155 111.219 44.4575 -70.7471 44.4575 -176.164 GPRESSURE: 47103000 -291.517 -381.304 -107.754 -282.664 85.1861 78.5586 -131.496 -179.245 -156.789 PRESSAVG: 47103000 -70.7958 68.7744 -5.04475 68.7744 71.7343 -4.44697 -5.04475 -4.44697 -1.89584 GPRESSAVG: 47103000 -69.6289 69.0403 -4.95783 70.5457 71.3136 -2.84631 -6.49589 -3.35834 -1.40008 TIMING: 47103000 CPU: 81532.1, 0.0097402/step Wall: 81532.1, 0.0097402/step, 7.83816 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47103000 1939.3506 10441.9005 6968.8942 92.3089 -81577.2458 641.6544 0.0000 0.0000 24533.8079 -36959.3294 311.7788 -61493.1373 -36780.9562 310.7508 -121.0543 -121.0400 349406.7150 -0.3191 0.0949 LDB: ============= START OF LOAD BALANCING ============== 81537.2 LDB: ============== END OF LOAD BALANCING =============== 81537.2 LDB: =============== DONE WITH MIGRATION ================ 81537.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81537.6 LDB: Largest compute 107 load 0.043055 is 13.1% of average load 0.329760 LDB: Average compute 0.012451 is 3.8% of average load 0.329760 LDB: TIME 81537.6 LOAD: AVG 0.32976 MAX 0.356636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81537.6 LOAD: AVG 0.32976 MAX 0.356636 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81537.6 LOAD: AVG 0.32976 MAX 0.348675 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81537.6 LDB: =============== DONE WITH MIGRATION ================ 81537.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47103500 -25.5087 -118.916 -384.274 -118.916 -304.148 -23.6391 -384.274 -23.6391 -449.795 GPRESSURE: 47103500 -26.1711 0.740258 -354.496 -194.901 -220.698 -32.1841 -421.439 -91.6136 -421.866 PRESSAVG: 47103500 -11.5642 -18.6858 19.5896 -18.6858 -4.91823 -46.5143 19.5896 -46.5143 -3.27722 GPRESSAVG: 47103500 -12.4914 -18.3516 20.7074 -18.2234 -3.93955 -47.5248 18.4628 -46.0367 -2.81282 TIMING: 47103500 CPU: 81536.9, 0.00974148/step Wall: 81536.9, 0.00974148/step, 7.83783 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47103500 1897.3006 10357.1268 6973.6609 89.3888 -81329.3455 479.3434 0.0000 0.0000 24775.7077 -36756.8172 314.8529 -61532.5250 -36576.8177 311.1276 -259.8172 -222.9117 350918.1975 -6.5865 -6.4146 PRESSURE: 47104000 161.87 -63.9129 -124.934 -63.9129 8.3497 -51.6099 -124.934 -51.6099 14.3308 GPRESSURE: 47104000 236.075 -105.005 -118.967 -71.4612 51.9201 -32.9507 -92.1475 -228.122 0.729252 PRESSAVG: 47104000 -15.1386 85.2123 -11.0844 85.2123 5.04709 -31.8764 -11.0844 -31.8764 3.54962 GPRESSAVG: 47104000 -14.3739 85.1007 -11.8549 84.1005 4.24945 -30.4058 -11.2142 -30.3652 2.28511 TIMING: 47104000 CPU: 81541.8, 0.00975463/step Wall: 81541.8, 0.00975463/step, 7.84706 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47104000 1880.6024 10532.9357 6992.1557 86.6126 -81511.7989 723.5975 0.0000 0.0000 24547.6706 -36748.2244 311.9550 -61295.8950 -36566.8680 311.9597 61.5168 96.2413 350029.5707 -2.1806 -2.6131 PRESSURE: 47104500 -452.895 280.085 -562.181 280.085 -317.788 -180.158 -562.181 -180.158 -576.934 GPRESSURE: 47104500 -427.157 347.603 -515.37 223.94 -406.642 -250.08 -378.987 -56.7786 -443.793 PRESSAVG: 47104500 -27.0485 55.9543 -4.51608 55.9543 -5.31708 4.85796 -4.51608 4.85796 -3.82171 GPRESSAVG: 47104500 -27.7569 54.7505 -4.3698 57.3608 -4.36094 4.61462 -3.93096 6.09383 -3.00215 TIMING: 47104500 CPU: 81546.7, 0.00976873/step Wall: 81546.7, 0.00976873/step, 7.85704 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47104500 1927.0847 10434.0659 7008.7307 97.5754 -81128.6304 372.3716 0.0000 0.0000 24484.3560 -36804.4460 311.1504 -61288.8020 -36623.2942 311.9249 -449.2058 -425.8641 349450.9922 -12.0624 -11.7067 LDB: ============= START OF LOAD BALANCING ============== 81552.8 LDB: ============== END OF LOAD BALANCING =============== 81552.8 LDB: =============== DONE WITH MIGRATION ================ 81552.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81553.2 LDB: Largest compute 98 load 0.045727 is 13.8% of average load 0.331628 LDB: Average compute 0.012510 is 3.8% of average load 0.331628 LDB: TIME 81553.2 LOAD: AVG 0.331628 MAX 0.363236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81553.2 LOAD: AVG 0.331628 MAX 0.363236 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81553.2 LOAD: AVG 0.331628 MAX 0.349767 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81553.2 LDB: =============== DONE WITH MIGRATION ================ 81553.2 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 -237.623 361.901 -220.355 361.901 101.525 -198.391 -220.355 -198.391 19.5113 GPRESSURE: 47105000 -187.212 107.617 -383.623 535.359 66.7754 -137.423 -120.651 -152.208 96.1677 PRESSAVG: 47105000 -26.2101 -7.19716 -75.4441 -7.19716 42.5015 43.391 -75.4441 43.391 42.4282 GPRESSAVG: 47105000 -27.9906 -6.66879 -73.5107 -8.83632 43.4933 43.5724 -75.3191 42.2079 41.8793 TIMING: 47105000 CPU: 81551.6, 0.00990107/step Wall: 81551.6, 0.00990107/step, 7.96211 hours remaining, 3951.871094 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: 47105000 1936.3056 10386.1266 6931.2102 91.2464 -81607.6143 696.6946 0.0000 0.0000 24534.4489 -37031.5820 311.7870 -61566.0309 -36854.8733 311.0210 -38.8621 -8.0895 348127.9358 19.5732 19.1273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47105000 PRESSURE: 47105500 -376.119 176.039 -181.253 176.039 -50.3455 -242.278 -181.253 -242.278 475.771 GPRESSURE: 47105500 -318.414 212.387 -112.149 -74.5887 60.8148 -232.507 -76.8087 -289.623 384.734 PRESSAVG: 47105500 -67.3557 -33.7352 -23.2612 -33.7352 111.045 -32.6976 -23.2612 -32.6976 4.89185 GPRESSAVG: 47105500 -65.8635 -33.3081 -22.3554 -33.3062 109.907 -32.8651 -22.2226 -30.5763 4.94144 TIMING: 47105500 CPU: 81556.5, 0.0098/step Wall: 81556.5, 0.00980001/step, 7.87948 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47105500 1897.5042 10442.6688 6980.8824 100.0379 -81178.5407 360.7616 0.0000 0.0000 24631.4102 -36765.2757 313.0192 -61396.6859 -36588.4154 312.2005 16.4356 42.3784 349775.5128 16.1938 16.3284 PRESSURE: 47106000 -216.017 173.363 136.705 173.363 270.539 436.768 136.705 436.768 293.833 GPRESSURE: 47106000 10.5475 97.136 165.229 230.521 228.895 291.599 150.07 340.004 236.073 PRESSAVG: 47106000 -21.4528 13.9307 49.9771 13.9307 42.0503 -31.9811 49.9771 -31.9811 -9.89376 GPRESSAVG: 47106000 -22.7689 12.6815 48.7422 14.1908 42.6123 -32.1777 51.234 -32.434 -8.79365 TIMING: 47106000 CPU: 81561.4, 0.00974684/step Wall: 81561.4, 0.00974684/step, 7.83538 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47106000 1842.9811 10516.5841 6932.4781 80.5048 -81363.8684 491.9930 0.0000 0.0000 24393.8741 -37105.4532 310.0005 -61499.3273 -36923.7849 311.2046 116.1185 158.5053 348665.0445 3.5679 3.6832 PRESSURE: 47106500 -169.53 33.995 -121.335 33.995 6.57245 143.731 -121.335 143.731 -59.3986 GPRESSURE: 47106500 -193.361 -3.55629 -389.911 -57.9721 147.804 77.4934 11.3248 359.559 -50.7769 PRESSAVG: 47106500 -7.28499 -26.2302 -29.7543 -26.2302 42.3233 -20.7725 -29.7543 -20.7725 -17.8693 GPRESSAVG: 47106500 -6.83732 -26.0738 -31.0076 -26.7944 43.9008 -18.4662 -28.5645 -20.8105 -19.1532 TIMING: 47106500 CPU: 81566.3, 0.00976923/step Wall: 81566.3, 0.00976923/step, 7.85202 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47106500 1877.7976 10465.8660 6936.8187 90.4116 -81296.4438 489.6804 0.0000 0.0000 24367.1632 -37068.7063 309.6611 -61435.8695 -36892.2045 310.2153 -74.1187 -32.1112 350942.1002 5.7230 5.9701 LDB: ============= START OF LOAD BALANCING ============== 81568.5 LDB: ============== END OF LOAD BALANCING =============== 81568.5 LDB: =============== DONE WITH MIGRATION ================ 81568.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81568.9 LDB: Largest compute 2548 load 0.043873 is 13.3% of average load 0.329929 LDB: Average compute 0.012468 is 3.8% of average load 0.329929 LDB: TIME 81568.9 LOAD: AVG 0.329929 MAX 0.353158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81568.9 LOAD: AVG 0.329929 MAX 0.353158 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81568.9 LOAD: AVG 0.329929 MAX 0.348555 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81568.9 LDB: =============== DONE WITH MIGRATION ================ 81568.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47107000 -434.682 337.888 -162.694 337.888 -172.142 88.8586 -162.694 88.8586 -66.377 GPRESSURE: 47107000 -441.831 271.433 -405.105 271.962 -71.4285 152.486 -61.2785 -82.5392 -149.083 PRESSAVG: 47107000 -46.365 -1.30157 -5.99265 -1.30157 67.6456 -18.2281 -5.99265 -18.2281 -7.83925 GPRESSAVG: 47107000 -49.152 -1.95807 -5.01662 -2.90404 66.6314 -19.2531 -6.40477 -18.9143 -6.5315 TIMING: 47107000 CPU: 81571.2, 0.00978781/step Wall: 81571.2, 0.00978781/step, 7.8656 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47107000 1920.4352 10473.7104 6983.3069 94.2253 -81345.7437 553.8254 0.0000 0.0000 24576.2683 -36743.9723 312.3184 -61320.2405 -36565.9682 312.1810 -224.4002 -220.7808 349778.8024 4.4805 3.6493 PRESSURE: 47107500 261.532 -19.7005 -25.0126 -19.7005 -426.958 106.498 -25.0126 106.498 -89.6413 GPRESSURE: 47107500 365.706 125.32 74.6531 -225.254 -410.508 296.407 49.9701 88.6927 -144.341 PRESSAVG: 47107500 -9.84268 -16.7777 -47.8974 -16.7777 35.4197 19.039 -47.8974 19.039 13.2877 GPRESSAVG: 47107500 -9.11516 -15.4827 -47.0844 -18.6231 32.5992 18.695 -47.3675 20.6086 12.1208 TIMING: 47107500 CPU: 81576.1, 0.00976471/step Wall: 81576.1, 0.00976471/step, 7.84567 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47107500 1944.4156 10357.2301 6904.5184 93.6743 -81430.9590 640.7265 0.0000 0.0000 24319.6330 -37170.7611 309.0571 -61490.3941 -36994.7558 310.3817 -85.0224 -63.0475 350476.7528 12.9549 11.8683 PRESSURE: 47108000 157.139 -61.623 76.4812 -61.623 -358.963 -195.646 76.4812 -195.646 -414.658 GPRESSURE: 47108000 157.309 5.70113 100.08 -46.1759 -332.574 -277.081 140.588 -152.316 -353.809 PRESSAVG: 47108000 -7.28141 30.3866 30.3402 30.3866 -3.39573 -40.6739 30.3402 -40.6739 35.0464 GPRESSAVG: 47108000 -5.52647 31.204 29.6597 30.6036 -2.78761 -41.4036 31.1955 -40.7633 35.9445 TIMING: 47108000 CPU: 81581, 0.00976976/step Wall: 81581, 0.00976976/step, 7.84837 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47108000 1857.6459 10393.3392 6888.0845 95.6112 -81341.2646 604.4774 0.0000 0.0000 24344.5704 -37157.5361 309.3740 -61502.1064 -36982.2384 309.6170 -205.4940 -176.3580 350127.7587 8.1231 9.2102 LDB: ============= START OF LOAD BALANCING ============== 81584.1 LDB: ============== END OF LOAD BALANCING =============== 81584.1 LDB: =============== DONE WITH MIGRATION ================ 81584.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81584.5 LDB: Largest compute 2528 load 0.047287 is 14.3% of average load 0.330383 LDB: Average compute 0.012457 is 3.8% of average load 0.330383 LDB: TIME 81584.5 LOAD: AVG 0.330383 MAX 0.361143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81584.5 LOAD: AVG 0.330383 MAX 0.361143 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81584.5 LOAD: AVG 0.330383 MAX 0.349766 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81584.5 LDB: =============== DONE WITH MIGRATION ================ 81584.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47108500 274.639 194.132 144.776 194.132 -557.972 49.1508 144.776 49.1508 16.3327 GPRESSURE: 47108500 262.634 249.096 139.397 239.204 -424.578 152.012 246.501 163.324 -43.995 PRESSAVG: 47108500 -42.4979 25.3068 -18.0532 25.3068 55.7243 -0.603145 -18.0532 -0.603145 -2.26239 GPRESSAVG: 47108500 -42.214 24.8065 -16.6829 24.6444 56.146 0.600755 -17.5358 -0.92169 -2.53335 TIMING: 47108500 CPU: 81585.9, 0.00977773/step Wall: 81585.9, 0.00977773/step, 7.85342 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47108500 1888.0282 10373.9644 6949.6848 95.8382 -81257.8632 563.2410 0.0000 0.0000 24282.5412 -37104.5655 308.5857 -61387.1067 -36927.7115 310.5453 -89.0001 -68.6461 350010.0121 3.6547 3.7996 PRESSURE: 47109000 -709.958 274.778 -127.055 274.778 4.93591 -396.065 -127.055 -396.065 416.857 GPRESSURE: 47109000 -578.03 405.915 -10.4796 179.749 174.448 -382.156 -195.818 -250.371 250.453 PRESSAVG: 47109000 -64.8267 -26.8576 45.1852 -26.8576 31.5518 -30.4991 45.1852 -30.4991 -14.5328 GPRESSAVG: 47109000 -63.6656 -26.7834 43.7344 -26.4599 30.2826 -29.9768 45.6582 -29.9207 -14.5538 TIMING: 47109000 CPU: 81590.7, 0.00974975/step Wall: 81590.7, 0.00974975/step, 7.82959 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47109000 1874.3269 10340.0797 6932.6633 90.7464 -81404.8746 623.4018 0.0000 0.0000 24455.7813 -37087.8752 310.7873 -61543.6565 -36917.8982 310.2344 -96.0552 -51.0432 350536.2454 -15.9359 -15.9789 PRESSURE: 47109500 -135.54 46.2496 292.709 46.2496 79.9196 -49.4879 292.709 -49.4879 730.313 GPRESSURE: 47109500 -97.8753 47.6458 237.773 -17.9418 13.7429 -26.4784 308.276 71.4617 777.338 PRESSAVG: 47109500 -31.6746 13.5826 55.6741 13.5826 6.02951 0.759331 55.6741 0.759331 23.4073 GPRESSAVG: 47109500 -30.8671 12.582 55.2784 15.5321 6.20988 -0.0546423 56.8012 1.38522 24.1183 TIMING: 47109500 CPU: 81595.6, 0.00972337/step Wall: 81595.6, 0.00972337/step, 7.80706 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47109500 1927.3190 10319.8188 6931.5201 93.2228 -81296.9149 548.3309 0.0000 0.0000 24210.7409 -37265.9624 307.6732 -61476.7033 -37091.4192 309.9009 224.8975 231.0685 350663.2968 -0.7459 -0.1797 LDB: ============= START OF LOAD BALANCING ============== 81599.7 LDB: ============== END OF LOAD BALANCING =============== 81599.7 LDB: =============== DONE WITH MIGRATION ================ 81599.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81600.1 LDB: Largest compute 2528 load 0.047202 is 14.3% of average load 0.330854 LDB: Average compute 0.012492 is 3.8% of average load 0.330854 LDB: TIME 81600.1 LOAD: AVG 0.330854 MAX 0.361023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81600.1 LOAD: AVG 0.330854 MAX 0.361023 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81600.1 LOAD: AVG 0.330854 MAX 0.349647 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81600.1 LDB: =============== DONE WITH MIGRATION ================ 81600.1 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 -654.505 40.9581 37.9074 40.9581 -135.934 80.168 37.9074 80.168 -341.03 GPRESSURE: 47110000 -567.986 87.3791 77.0251 116.2 -140.571 217.166 71.9098 -8.44094 -348.313 PRESSAVG: 47110000 14.1768 6.68139 22.6206 6.68139 -24.1289 -40.5036 22.6206 -40.5036 -10.774 GPRESSAVG: 47110000 14.8692 7.07031 22.1277 7.60191 -24.488 -40.8611 21.2311 -41.1287 -11.5718 TIMING: 47110000 CPU: 81600.5, 0.00981448/step Wall: 81600.5, 0.00981448/step, 7.87884 hours remaining, 3951.871094 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: 47110000 1952.7821 10450.9354 6884.6808 80.7094 -81157.0415 440.3445 0.0000 0.0000 24450.0998 -36897.4894 310.7151 -61347.5892 -36727.6675 310.0360 -377.1565 -352.2903 350822.3935 -6.9087 -7.0635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47110000 PRESSURE: 47110500 228.141 279.601 -170.291 279.601 182.444 347.389 -170.291 347.389 303.35 GPRESSURE: 47110500 278.374 259.544 -132.515 189.891 236.554 307.54 -132.211 35.3703 224.265 PRESSAVG: 47110500 23.5419 1.85002 24.1372 1.85002 27.7195 33.3392 24.1372 33.3392 7.73008 GPRESSAVG: 47110500 24.8145 2.51529 24.5334 0.100587 27.1546 33.337 25.2118 35.0645 7.31533 TIMING: 47110500 CPU: 81605.4, 0.00976385/step Wall: 81605.4, 0.00976385/step, 7.83685 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47110500 1897.9647 10393.3931 6936.0640 78.8475 -81439.0503 620.2424 0.0000 0.0000 24585.5710 -36926.9677 312.4366 -61512.5387 -36747.9512 311.0092 237.9780 246.3974 349254.7286 19.6638 19.7614 PRESSURE: 47111000 -126.897 124.103 -321.408 124.103 -111.273 -44.0826 -321.408 -44.0826 -1127.39 GPRESSURE: 47111000 -69.9335 64.6083 -139.168 88.9706 -31.7446 -52.9809 -330.308 -16.5 -1185.94 PRESSAVG: 47111000 -44.7754 -15.152 54.161 -15.152 -10.9153 -3.5888 54.161 -3.5888 41.4922 GPRESSAVG: 47111000 -44.2134 -15.4065 54.3638 -12.9093 -10.2052 -3.29904 54.104 -2.80851 41.9819 TIMING: 47111000 CPU: 81610.3, 0.00975143/step Wall: 81610.3, 0.00975143/step, 7.82552 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47111000 1908.1996 10328.2366 6912.5867 93.6131 -81625.6261 486.5527 0.0000 0.0000 24569.1592 -37327.2782 312.2281 -61896.4374 -37147.3416 310.2032 -455.1861 -429.2073 348284.3781 -4.7328 -4.1456 LDB: ============= START OF LOAD BALANCING ============== 81615.4 LDB: ============== END OF LOAD BALANCING =============== 81615.4 LDB: =============== DONE WITH MIGRATION ================ 81615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81615.8 LDB: Largest compute 2528 load 0.046778 is 14.2% of average load 0.330209 LDB: Average compute 0.012507 is 3.8% of average load 0.330209 LDB: TIME 81615.8 LOAD: AVG 0.330209 MAX 0.355966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81615.8 LOAD: AVG 0.330209 MAX 0.355966 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81615.8 LOAD: AVG 0.330209 MAX 0.349543 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81615.8 LDB: =============== DONE WITH MIGRATION ================ 81615.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47111500 -164.735 -237.076 145.166 -237.076 198.104 403.486 145.166 403.486 -348.498 GPRESSURE: 47111500 -44.2451 33.8485 38.2493 -244.758 59.0025 420.735 45.7262 368.904 -305.92 PRESSAVG: 47111500 48.1136 -5.74271 -12.5351 -5.74271 50.6084 -0.0632654 -12.5351 -0.0632655 -14.3484 GPRESSAVG: 47111500 50.6912 -6.70588 -10.1768 -7.68485 48.2215 2.23328 -13.521 -0.565755 -13.4886 TIMING: 47111500 CPU: 81615.1, 0.00977948/step Wall: 81615.1, 0.00977948/step, 7.84668 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47111500 1919.7953 10303.6192 6956.8355 80.1231 -81300.3380 469.0714 0.0000 0.0000 24187.1324 -37383.7611 307.3732 -61570.8934 -37210.4603 309.4304 -105.0431 -97.0541 350195.2492 28.1245 28.4747 PRESSURE: 47112000 227.753 75.0546 -13.7885 75.0546 304.468 223.582 -13.7885 223.582 302.06 GPRESSURE: 47112000 272.659 68.7147 135.879 -62.4934 240.029 210.841 -239.129 428.394 328.677 PRESSAVG: 47112000 21.7361 72.5515 7.33998 72.5515 -5.68128 9.80351 7.33998 9.80351 13.472 GPRESSAVG: 47112000 22.9905 73.7728 7.00126 72.3137 -4.28176 8.66829 7.86254 10.3898 12.9922 TIMING: 47112000 CPU: 81620.1, 0.00982962/step Wall: 81620.1, 0.00982962/step, 7.88554 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47112000 1866.8541 10462.3206 6923.8927 86.3733 -81152.3588 494.7357 0.0000 0.0000 24284.8915 -37033.2909 308.6156 -61318.1824 -36857.8587 309.5032 278.0937 280.4552 349759.2210 9.8423 10.5670 PRESSURE: 47112500 -259.349 -223.446 84.0671 -223.446 56.2567 -206.62 84.0671 -206.62 -608.435 GPRESSURE: 47112500 -218.487 -21.7071 111.871 -399.258 164.965 -351.624 33.4135 -325.811 -710.683 PRESSAVG: 47112500 28.2998 15.9854 80.6269 15.9854 -6.88821 28.4281 80.6269 28.4281 -5.23891 GPRESSAVG: 47112500 28.2561 16.1306 79.5844 15.0124 -7.35919 29.0666 82.2397 29.4892 -3.23874 TIMING: 47112500 CPU: 81625, 0.00980149/step Wall: 81625, 0.00980149/step, 7.86161 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47112500 1898.9998 10476.3162 6896.5781 91.8978 -81234.4494 337.6565 0.0000 0.0000 24368.1918 -37164.8091 309.6742 -61533.0009 -36993.2347 310.7618 -270.5088 -254.7349 349067.8456 5.3909 5.8861 LDB: ============= START OF LOAD BALANCING ============== 81631 LDB: ============== END OF LOAD BALANCING =============== 81631 LDB: =============== DONE WITH MIGRATION ================ 81631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81631.4 LDB: Largest compute 2528 load 0.045968 is 13.9% of average load 0.330010 LDB: Average compute 0.012504 is 3.8% of average load 0.330010 LDB: TIME 81631.4 LOAD: AVG 0.33001 MAX 0.352811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81631.4 LOAD: AVG 0.33001 MAX 0.352811 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81631.4 LOAD: AVG 0.33001 MAX 0.34803 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81631.4 LDB: =============== DONE WITH MIGRATION ================ 81631.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47113000 98.8375 -383.367 -3.4016 -383.367 -144.744 -193.72 -3.4016 -193.72 283.023 GPRESSURE: 47113000 134.201 -408.367 -159.74 -271.944 49.2137 -121.954 -36.1037 -46.309 113.891 PRESSAVG: 47113000 21.3327 31.5994 16.6167 31.5994 5.25627 29.1075 16.6167 29.1075 -7.2867 GPRESSAVG: 47113000 20.9663 33.484 17.1999 36.0752 3.6734 29.8957 16.3012 29.5048 -9.37997 TIMING: 47113000 CPU: 81629.8, 0.00977723/step Wall: 81629.8, 0.00977723/step, 7.8408 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47113000 1957.4771 10457.0424 6936.9654 90.0612 -81621.2350 645.4984 0.0000 0.0000 24405.0494 -37129.1411 310.1425 -61534.1905 -36943.2436 309.8829 79.0389 99.1018 348795.7295 6.4341 5.0866 PRESSURE: 47113500 -212.046 108.428 537.894 108.428 168.259 -122.161 537.894 -122.161 -158.827 GPRESSURE: 47113500 -202.98 43.4137 533.967 160.96 222.026 -104.095 472.784 -141.906 -136.8 PRESSAVG: 47113500 -24.8406 45.8265 -4.78795 45.8265 29.101 -34.7679 -4.78795 -34.7679 -1.31259 GPRESSAVG: 47113500 -25.7297 45.9847 -4.06287 46.7539 29.3164 -34.5585 -5.90893 -36.2145 -1.91375 TIMING: 47113500 CPU: 81634.7, 0.00980715/step Wall: 81634.7, 0.00980715/step, 7.86343 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47113500 1922.9293 10416.9163 6894.7072 90.6936 -81475.0928 462.2454 0.0000 0.0000 24243.4835 -37444.1174 308.0893 -61687.6009 -37266.2904 310.3599 -67.5379 -39.2514 348329.5918 0.9826 0.5577 PRESSURE: 47114000 -14.0468 -126.622 99.7717 -126.622 419.497 162.439 99.7717 162.439 404.283 GPRESSURE: 47114000 -17.6558 -201.059 86.0898 -75.3273 421.519 190.872 234.629 58.073 450.984 PRESSAVG: 47114000 -45.355 -19.8552 17.8154 -19.8552 -23.5299 -82.7991 17.8154 -82.7991 13.1485 GPRESSAVG: 47114000 -45.827 -18.8596 18.141 -22.2642 -22.1259 -83.1691 19.3444 -82.4445 12.192 TIMING: 47114000 CPU: 81639.6, 0.00980031/step Wall: 81639.6, 0.00980031/step, 7.85658 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47114000 1882.3779 10406.6786 6907.6992 86.8865 -81717.6520 756.2264 0.0000 0.0000 24237.6482 -37440.1353 308.0152 -61677.7835 -37263.3581 308.9101 269.9111 284.9491 349800.9758 -18.5788 -18.5870 PRESSURE: 47114500 -93.0984 -73.7734 224.144 -73.7734 -322.236 -221.528 224.144 -221.528 -294.371 GPRESSURE: 47114500 -21.1574 -59.0754 228.435 54.9235 -304.95 -38.2767 -54.1037 -331.702 -328.455 PRESSAVG: 47114500 -13.0232 -13.6392 70.6602 -13.6392 -13.9263 -24.1361 70.6602 -24.1361 -8.08668 GPRESSAVG: 47114500 -12.9716 -14.2159 71.6279 -12.009 -14.949 -22.9371 69.312 -23.1513 -8.56848 TIMING: 47114500 CPU: 81644.5, 0.00978286/step Wall: 81644.5, 0.00978286/step, 7.84123 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47114500 1903.2926 10395.2705 6915.2708 79.3885 -81290.8152 366.7585 0.0000 0.0000 24305.6806 -37325.1537 308.8798 -61630.8343 -37154.5647 309.1616 -236.5684 -218.1874 349002.1407 -11.6787 -12.1630 LDB: ============= START OF LOAD BALANCING ============== 81646.7 LDB: ============== END OF LOAD BALANCING =============== 81646.7 LDB: =============== DONE WITH MIGRATION ================ 81646.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81647.1 LDB: Largest compute 2528 load 0.045746 is 13.8% of average load 0.332232 LDB: Average compute 0.012520 is 3.8% of average load 0.332232 LDB: TIME 81647.1 LOAD: AVG 0.332232 MAX 0.35921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81647.1 LOAD: AVG 0.332232 MAX 0.35921 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81647.1 LOAD: AVG 0.332232 MAX 0.351333 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81647.1 LDB: =============== DONE WITH MIGRATION ================ 81647.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47115000 WRITING COORDINATES TO RESTART FILE AT STEP 47115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47115000 112.882 167.897 -57.6497 167.897 -266.578 289.42 -57.6497 289.42 -280.937 GPRESSURE: 47115000 66.774 198.205 -106.459 105.954 -298.102 307.857 7.08353 286.288 -172.014 PRESSAVG: 47115000 -25.5593 73.7107 28.5422 73.7107 4.50894 -89.866 28.5422 -89.866 -18.9569 GPRESSAVG: 47115000 -23.5365 73.727 27.7365 75.9263 4.89576 -89.7269 28.5867 -92.7266 -19.899 TIMING: 47115000 CPU: 81649.4, 0.00979392/step Wall: 81649.4, 0.00979392/step, 7.84874 hours remaining, 3951.871094 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: 47115000 1953.6780 10455.8213 6893.3288 100.3544 -81336.0852 432.0881 0.0000 0.0000 24311.6459 -37189.1687 308.9556 -61500.8146 -37015.4543 310.0551 -144.8777 -134.4475 349298.9640 -13.3358 -12.8466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47115000 PRESSURE: 47115500 97.7561 88.4514 -253.7 88.4514 637.762 -56.1217 -253.7 -56.1217 -329.698 GPRESSURE: 47115500 134.084 49.2866 -326.794 275.64 570.999 -173.209 -300.127 -138.73 -230.767 PRESSAVG: 47115500 23.4023 14.866 26.6919 14.866 -37.4097 6.28969 26.6919 6.28969 -21.2941 GPRESSAVG: 47115500 22.8665 15.0622 27.586 15.0988 -36.6542 4.52299 25.6911 9.99684 -21.5478 TIMING: 47115500 CPU: 81654.3, 0.0097188/step Wall: 81654.3, 0.0097188/step, 7.78719 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47115500 1915.4003 10417.2104 6973.4455 91.5035 -81411.4214 562.1237 0.0000 0.0000 24374.4954 -37077.2427 309.7543 -61451.7381 -36900.1122 310.6262 135.2734 158.1051 348726.5961 -11.7672 -11.7785 PRESSURE: 47116000 -158.635 -77.0364 115.881 -77.0364 81.9371 34.6331 115.881 34.6331 283.365 GPRESSURE: 47116000 -124.583 152.747 112.381 -193.658 68.4735 83.8036 83.4171 -87.5968 313.964 PRESSAVG: 47116000 -19.2798 -3.5459 25.7296 -3.5459 14.8412 -77.3973 25.7296 -77.3973 8.83118 GPRESSAVG: 47116000 -19.5518 -2.17422 25.7987 -4.54366 16.3572 -77.3279 27.7127 -76.7522 7.97342 TIMING: 47116000 CPU: 81659.2, 0.00974835/step Wall: 81659.2, 0.00974835/step, 7.80951 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47116000 1889.4505 10522.6996 6956.3148 82.5362 -81422.4509 528.1488 0.0000 0.0000 24319.3219 -37123.9791 309.0531 -61443.3010 -36951.6928 310.0180 68.8890 85.9516 349257.1135 1.4642 1.5929 LDB: ============= START OF LOAD BALANCING ============== 81662.3 LDB: ============== END OF LOAD BALANCING =============== 81662.3 LDB: =============== DONE WITH MIGRATION ================ 81662.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81662.7 LDB: Largest compute 2528 load 0.044565 is 13.4% of average load 0.332583 LDB: Average compute 0.012526 is 3.8% of average load 0.332583 LDB: TIME 81662.7 LOAD: AVG 0.332583 MAX 0.356743 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81662.7 LOAD: AVG 0.332583 MAX 0.356743 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81662.7 LOAD: AVG 0.332583 MAX 0.352124 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81662.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81662.7 PRESSURE: 47116500 162.945 0.356209 -328.37 0.356209 46.5401 123.385 -328.37 123.385 -448.554 GPRESSURE: 47116500 114.799 3.80796 -129.404 91.6538 121.599 91.6739 -185.655 10.6443 -426.103 PRESSAVG: 47116500 6.82133 27.9352 -21.069 27.9352 91.057 -19.4964 -21.069 -19.4964 -1.94332 GPRESSAVG: 47116500 7.73119 28.6083 -20.4705 29.1736 90.0072 -19.9535 -22.695 -20.3815 -2.85356 TIMING: 47116500 CPU: 81664, 0.00975442/step Wall: 81664, 0.00975442/step, 7.81302 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47116500 1928.5912 10594.9836 6987.2858 93.1173 -81423.7525 489.3336 0.0000 0.0000 24369.5722 -36960.8689 309.6917 -61330.4411 -36791.4104 311.0708 -79.6898 -63.2347 348542.4141 31.9783 31.6283 PRESSURE: 47117000 -588.804 -268.077 -127.764 -268.077 -629.605 -333.867 -127.764 -333.867 -162.031 GPRESSURE: 47117000 -549.471 -282.206 -133.475 -199.696 -645.403 -238.564 -21.5283 -365.48 -160.918 PRESSAVG: 47117000 56.4137 -31.0964 5.16191 -31.0964 -23.2058 -4.85356 5.16191 -4.85356 5.54418 GPRESSAVG: 47117000 55.3657 -31.8924 4.09738 -33.401 -22.5732 -5.00366 3.48538 -4.64137 4.74473 TIMING: 47117000 CPU: 81668.9, 0.00974927/step Wall: 81668.9, 0.00974927/step, 7.80754 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47117000 1910.2427 10440.0606 6986.6570 103.4803 -81177.4212 321.3840 0.0000 0.0000 24593.1277 -36822.4690 312.5327 -61415.5967 -36636.2733 311.6407 -460.1468 -451.9310 350032.7083 12.9174 12.5124 PRESSURE: 47117500 92.173 4.1209 138.048 4.1209 309.292 -290.107 138.048 -290.107 711.526 GPRESSURE: 47117500 233.831 -217.874 3.31161 34.9899 220.398 -307.322 262.014 -244.279 628.07 PRESSAVG: 47117500 -60.0717 -22.1149 39.1547 -22.1149 68.9452 -10.9817 39.1547 -10.9817 -2.02619 GPRESSAVG: 47117500 -60.8242 -21.585 38.2374 -21.5688 67.684 -10.9781 39.9305 -11.5226 -1.89099 TIMING: 47117500 CPU: 81673.8, 0.00976886/step Wall: 81673.8, 0.00976886/step, 7.82187 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47117500 1845.1416 10561.8091 6924.1403 90.0760 -81327.5436 546.3135 0.0000 0.0000 24542.4877 -36817.5754 311.8891 -61360.0631 -36641.7699 311.9569 370.9971 360.7663 350775.0106 2.2824 1.6562 LDB: ============= START OF LOAD BALANCING ============== 81678 LDB: ============== END OF LOAD BALANCING =============== 81678 LDB: =============== DONE WITH MIGRATION ================ 81678 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81678.4 LDB: Largest compute 2504 load 0.044075 is 13.4% of average load 0.329364 LDB: Average compute 0.012469 is 3.8% of average load 0.329364 LDB: TIME 81678.4 LOAD: AVG 0.329364 MAX 0.366815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81678.4 LOAD: AVG 0.329364 MAX 0.366815 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81678.4 LOAD: AVG 0.329364 MAX 0.348669 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81678.4 LDB: =============== DONE WITH MIGRATION ================ 81678.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47118000 -731.03 101.525 401.539 101.525 -756.015 -418.531 401.539 -418.531 226.718 GPRESSURE: 47118000 -632.114 -28.0234 427.472 44.9599 -671.284 -412.105 133.784 -241.73 150.913 PRESSAVG: 47118000 14.3184 4.14537 7.25228 4.14537 -28.4249 -5.88154 7.25228 -5.88154 -9.56377 GPRESSAVG: 47118000 14.8109 3.25087 7.49546 4.81517 -27.1504 -4.77667 3.9048 -5.20344 -10.8844 TIMING: 47118000 CPU: 81678.7, 0.00984242/step Wall: 81678.7, 0.00984242/step, 7.8794 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47118000 1917.6521 10380.6265 6942.3231 99.5366 -81332.6703 501.2012 0.0000 0.0000 24274.2229 -37217.1079 308.4800 -61491.3308 -37038.5414 310.2881 -420.1090 -384.1616 351290.3461 -7.8901 -7.7413 PRESSURE: 47118500 -209.517 289.21 -41.9548 289.21 -595.359 120.036 -41.9548 120.036 21.1976 GPRESSURE: 47118500 -396.653 101.078 25.5261 251.413 -521.938 -35.1376 40.4029 37.49 187.957 PRESSAVG: 47118500 -15.3326 16.9268 -20.0287 16.9268 23.2343 7.39935 -20.0287 7.39935 -1.42596 GPRESSAVG: 47118500 -15.5688 16.2108 -19.2472 15.9308 21.0339 7.03806 -18.2159 6.58162 -1.37486 TIMING: 47118500 CPU: 81683.6, 0.00977615/step Wall: 81683.6, 0.00977615/step, 7.82499 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47118500 1930.7460 10433.5708 6916.0803 93.6899 -81248.9509 482.7257 0.0000 0.0000 24357.8202 -37034.3179 309.5423 -61392.1381 -36860.9856 309.8050 -261.2261 -243.5448 351168.8064 2.1586 1.3634 PRESSURE: 47119000 -102.648 141.958 -47.7759 141.958 498.561 -104.56 -47.7759 -104.56 48.8017 GPRESSURE: 47119000 -91.3009 173.908 -13.7592 67.6971 577.079 -4.18421 45.9794 -146.405 106.077 PRESSAVG: 47119000 24.832 -17.4546 -6.98424 -17.4546 15.1074 11.3261 -6.98424 11.3261 -3.65799 GPRESSAVG: 47119000 24.239 -19.0545 -6.9041 -17.0239 16.2149 11.1268 -6.1309 12.2684 -4.92129 TIMING: 47119000 CPU: 81688.5, 0.00972466/step Wall: 81688.5, 0.00972466/step, 7.78243 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47119000 1912.7055 10433.0399 6966.1949 86.2935 -81499.3962 604.7370 0.0000 0.0000 24322.3074 -37174.1179 309.0910 -61496.4253 -36992.8925 309.4173 148.2380 197.2851 349197.4049 12.0938 11.8442 LDB: ============= START OF LOAD BALANCING ============== 81693.6 LDB: ============== END OF LOAD BALANCING =============== 81693.6 LDB: =============== DONE WITH MIGRATION ================ 81693.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81694 LDB: Largest compute 2504 load 0.042365 is 12.9% of average load 0.328797 LDB: Average compute 0.012471 is 3.8% of average load 0.328797 LDB: TIME 81694 LOAD: AVG 0.328797 MAX 0.353484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81694 LOAD: AVG 0.328797 MAX 0.353484 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81694 LOAD: AVG 0.328797 MAX 0.347794 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81694 LDB: =============== DONE WITH MIGRATION ================ 81694 Info: useSync: 1 useProxySync: 0 PRESSURE: 47119500 -91.3109 -112.38 293.943 -112.38 -95.4946 -98.556 293.943 -98.556 -240.258 GPRESSURE: 47119500 -148.248 -241.302 202.568 -51.9776 4.91142 -186.245 293.843 -73.1487 -237.713 PRESSAVG: 47119500 -1.25819 1.1161 -8.74367 1.1161 -20.2276 -27.881 -8.74367 -27.881 -18.0562 GPRESSAVG: 47119500 0.116729 1.17948 -8.55448 1.40637 -21.5792 -27.6268 -9.44381 -26.4232 -17.2791 TIMING: 47119500 CPU: 81693.4, 0.00976513/step Wall: 81693.4, 0.00976513/step, 7.81346 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47119500 1870.4512 10463.4508 6994.1209 92.9399 -81643.0963 555.5699 0.0000 0.0000 24548.3606 -37118.2030 311.9638 -61666.5636 -36939.2690 309.7174 -142.3546 -127.0164 350446.2274 -13.1807 -12.9139 WRITING COORDINATES TO DCD FILE AT STEP 47120000 WRITING COORDINATES TO RESTART FILE AT STEP 47120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47120000 -103.387 -122.944 -74.7193 -122.944 -42.9979 167.472 -74.7193 167.472 36.8032 GPRESSURE: 47120000 55.2024 -231.512 -89.2826 -189.931 -113.217 280.732 -33.7624 203.777 48.3601 PRESSAVG: 47120000 18.6339 -8.31158 30.2417 -8.31158 0.141367 2.46557 30.2417 2.46557 0.608579 GPRESSAVG: 47120000 17.9903 -7.97849 30.2908 -7.44479 -1.83231 2.25535 30.4135 1.96257 0.283294 TIMING: 47120000 CPU: 81698.2, 0.00970256/step Wall: 81698.2, 0.00970256/step, 7.76205 hours remaining, 3951.871094 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: 47120000 1909.3989 10460.1882 6907.6379 87.5211 -81389.4662 671.2450 0.0000 0.0000 24405.8032 -36947.6718 310.1521 -61353.4751 -36768.7529 310.0374 -36.5271 -3.2183 351465.1157 6.4613 5.4804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47120000 PRESSURE: 47120500 -189.078 -119.711 -158.717 -119.711 -18.3765 -64.6407 -158.717 -64.6407 182.77 GPRESSURE: 47120500 24.9737 39.902 -195.422 -48.3122 -129.182 -197.745 -78.4568 17.521 94.4835 PRESSAVG: 47120500 17.4186 0.97605 0.0043936 0.97605 5.23406 42.2133 0.00439363 42.2133 -6.03741 GPRESSAVG: 47120500 16.5886 1.69629 0.806157 -0.173573 5.84975 42.4808 -2.11003 41.5877 -5.80686 TIMING: 47120500 CPU: 81703, 0.00964902/step Wall: 81703, 0.00964902/step, 7.71788 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47120500 1924.0467 10472.5190 6921.8847 93.6169 -81056.3412 396.5715 0.0000 0.0000 24415.3606 -36832.3419 310.2736 -61247.7025 -36660.3655 310.4214 -8.2283 -3.2416 351596.1363 5.5384 5.5438 LDB: ============= START OF LOAD BALANCING ============== 81709.1 LDB: ============== END OF LOAD BALANCING =============== 81709.1 LDB: =============== DONE WITH MIGRATION ================ 81709.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81709.5 LDB: Largest compute 2528 load 0.045166 is 13.6% of average load 0.331845 LDB: Average compute 0.012535 is 3.8% of average load 0.331845 LDB: TIME 81709.5 LOAD: AVG 0.331845 MAX 0.35467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81709.5 LOAD: AVG 0.331845 MAX 0.35467 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81709.5 LOAD: AVG 0.331845 MAX 0.349298 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81709.5 LDB: =============== DONE WITH MIGRATION ================ 81709.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47121000 11.4853 104.45 25.572 104.45 159.557 98.1629 25.572 98.1629 354.643 GPRESSURE: 47121000 -18.766 -45.7559 -20.1745 31.448 317.173 190.878 -212.23 215.113 280.376 PRESSAVG: 47121000 -17.5547 -0.406386 -26.2733 -0.406386 -10.7012 26.6854 -26.2733 26.6854 -7.44157 GPRESSAVG: 47121000 -18.3114 -2.25164 -27.2641 0.291539 -11.2317 26.0171 -26.8348 27.7923 -6.27246 TIMING: 47121000 CPU: 81707.9, 0.00969504/step Wall: 81707.9, 0.00969504/step, 7.75334 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47121000 1891.7258 10285.4730 6956.6508 87.5879 -81244.5671 611.1848 0.0000 0.0000 24396.9933 -37014.9515 310.0402 -61411.9448 -36841.9090 310.2078 175.2286 192.9277 349443.4327 -11.8992 -11.9385 PRESSURE: 47121500 -448.979 -177.804 -414.921 -177.804 284.551 -182.36 -414.921 -182.36 479.453 GPRESSURE: 47121500 -279.27 -62.1216 -433.073 56.717 254.797 21.3581 -432.267 -115.794 408.434 PRESSAVG: 47121500 -51.8396 86.0931 -21.0743 86.0931 27.7036 42.3418 -21.0743 42.3418 4.01606 GPRESSAVG: 47121500 -51.3038 85.169 -22.2234 85.3798 28.8135 43.3987 -20.1708 43.5926 3.01444 TIMING: 47121500 CPU: 81712.8, 0.00974436/step Wall: 81712.8, 0.00974436/step, 7.79143 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47121500 1913.6998 10555.4494 7009.0075 89.8176 -81433.2375 475.1128 0.0000 0.0000 24467.9767 -36922.1736 310.9422 -61390.1504 -36744.4831 310.4839 105.0083 127.9866 349145.4157 -6.7066 -6.4919 PRESSURE: 47122000 -271.46 -168.189 158.737 -168.189 -362.336 -176.06 158.737 -176.06 112.076 GPRESSURE: 47122000 -355.411 -368.86 21.9379 -220.815 -314.455 -161.954 213.35 -226.102 148.847 PRESSAVG: 47122000 17.4572 63.7675 1.09979 63.7675 -38.0843 -26.0489 1.09979 -26.0489 -0.928417 GPRESSAVG: 47122000 17.4195 62.0988 2.57538 65.1595 -37.8363 -26.8808 1.98781 -26.8535 -0.123915 TIMING: 47122000 CPU: 81717.7, 0.00980886/step Wall: 81717.7, 0.00980886/step, 7.84164 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47122000 1916.3175 10446.1112 6948.9882 85.6982 -81422.3276 546.5856 0.0000 0.0000 24283.9470 -37194.6799 308.6036 -61478.6269 -37020.7108 310.8004 -173.9065 -173.6732 350059.3678 -7.1852 -6.8469 PRESSURE: 47122500 27.5461 88.8917 242.57 88.8917 310.001 -323.548 242.57 -323.548 -195.442 GPRESSURE: 47122500 13.6557 -18.3786 291.098 -9.73075 269.569 -217.853 -63.1553 -145.652 -102.167 PRESSAVG: 47122500 -38.1492 44.976 -44.8636 44.976 17.3112 -39.9069 -44.8636 -39.9069 -6.24852 GPRESSAVG: 47122500 -36.7442 43.7801 -44.8773 44.5046 16.3686 -40.8213 -46.1953 -41.2569 -7.29715 TIMING: 47122500 CPU: 81722.5, 0.00973942/step Wall: 81722.5, 0.00973943/step, 7.78478 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47122500 1907.0180 10323.9538 6948.1978 84.6970 -81683.7252 775.9860 0.0000 0.0000 24589.6813 -37054.1913 312.4889 -61643.8727 -36876.1734 310.2139 47.3684 60.3527 350265.3948 -9.0288 -9.2243 LDB: ============= START OF LOAD BALANCING ============== 81724.7 LDB: ============== END OF LOAD BALANCING =============== 81724.7 LDB: =============== DONE WITH MIGRATION ================ 81724.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81725.1 LDB: Largest compute 2504 load 0.043819 is 13.3% of average load 0.330552 LDB: Average compute 0.012447 is 3.8% of average load 0.330552 LDB: TIME 81725.1 LOAD: AVG 0.330552 MAX 0.358123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81725.1 LOAD: AVG 0.330552 MAX 0.358123 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81725.1 LOAD: AVG 0.330552 MAX 0.350046 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81725.1 LDB: =============== DONE WITH MIGRATION ================ 81725.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47123000 -407.243 -211.913 -247.385 -211.913 -202.61 -309.718 -247.385 -309.718 -76.7645 GPRESSURE: 47123000 -281.662 -119.315 30.9529 -395.327 -369.356 -371.965 -320.137 -131.595 -27.578 PRESSAVG: 47123000 13.9313 60.8699 65.4995 60.8699 -6.05571 17.813 65.4995 17.813 -8.23686 GPRESSAVG: 47123000 14.3473 59.3867 63.4614 59.0462 -6.49358 18.3111 65.5785 17.9886 -7.5079 TIMING: 47123000 CPU: 81727.4, 0.00975164/step Wall: 81727.4, 0.00975164/step, 7.79319 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47123000 2005.4558 10430.2750 6953.7611 84.4473 -81527.7483 707.3555 0.0000 0.0000 24502.2783 -36844.1752 311.3781 -61346.4535 -36675.1098 311.7002 -228.8725 -226.1988 350460.0784 -0.1204 0.1153 PRESSURE: 47123500 -24.8916 60.1562 -240.023 60.1562 -993.98 -172.955 -240.023 -172.955 -342.017 GPRESSURE: 47123500 -43.9011 -18.0038 -152.388 173.575 -834.686 -162.222 -350.094 -272.852 -373.037 PRESSAVG: 47123500 22.4416 53.4754 -34.0842 53.4754 -102.544 -18.8854 -34.0842 -18.8854 -4.25571 GPRESSAVG: 47123500 22.4646 53.9473 -34.352 52.6513 -100.725 -15.9587 -36.099 -19.813 -3.88279 TIMING: 47123500 CPU: 81732.3, 0.00980673/step Wall: 81732.3, 0.00980673/step, 7.83585 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47123500 1954.6920 10481.0135 7042.6620 90.6457 -81312.5615 457.9142 0.0000 0.0000 24496.5272 -36789.1069 311.3051 -61285.6341 -36614.8410 311.6531 -453.6293 -417.2079 349653.3606 -28.1195 -27.3810 PRESSURE: 47124000 68.9135 121.657 133.403 121.657 189.822 463.794 133.403 463.794 704.352 GPRESSURE: 47124000 164.657 222.107 171.299 15.0829 99.6415 499.165 161.802 609.876 765.119 PRESSAVG: 47124000 13.7095 -1.31997 39.7424 -1.31997 10.8951 25.2168 39.7424 25.2168 -19.8346 GPRESSAVG: 47124000 14.1915 -1.70429 39.91 -1.66711 9.30152 26.168 41.5266 25.0739 -17.6046 TIMING: 47124000 CPU: 81737.2, 0.00981404/step Wall: 81737.2, 0.00981404/step, 7.84033 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47124000 1892.4928 10490.6610 6925.9993 89.6296 -81345.6201 570.1108 0.0000 0.0000 24343.8275 -37032.8990 309.3645 -61376.7265 -36863.2963 311.3961 321.0293 343.1392 349695.5969 1.5900 1.9628 LDB: ============= START OF LOAD BALANCING ============== 81740.4 LDB: ============== END OF LOAD BALANCING =============== 81740.4 LDB: =============== DONE WITH MIGRATION ================ 81740.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81740.8 LDB: Largest compute 782 load 0.043471 is 13.2% of average load 0.330067 LDB: Average compute 0.012525 is 3.8% of average load 0.330067 LDB: TIME 81740.8 LOAD: AVG 0.330067 MAX 0.352812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81740.8 LOAD: AVG 0.330067 MAX 0.352812 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81740.8 LOAD: AVG 0.330067 MAX 0.349306 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81740.8 LDB: =============== DONE WITH MIGRATION ================ 81740.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47124500 -61.2422 370.752 -179.843 370.752 263.012 -148.917 -179.843 -148.917 367.057 GPRESSURE: 47124500 -14.9357 135.491 -147.919 296.485 261.442 -156.037 -78.9573 -123.854 381.736 PRESSAVG: 47124500 26.5547 35.6291 -47.6547 35.6291 -11.2871 -3.80605 -47.6547 -3.80605 17.1397 GPRESSAVG: 47124500 26.9211 34.7412 -46.3319 37.8551 -10.2297 -4.61432 -47.7021 -5.54836 16.5783 TIMING: 47124500 CPU: 81742.1, 0.00983102/step Wall: 81742.1, 0.00983102/step, 7.85253 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47124500 1891.1782 10439.1095 6935.1787 87.5612 -81701.7915 724.6628 0.0000 0.0000 24530.2637 -37093.8374 311.7338 -61624.1011 -36915.5536 309.5219 189.6092 209.4142 349925.2141 10.8025 11.0899 WRITING COORDINATES TO DCD FILE AT STEP 47125000 WRITING COORDINATES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47125000 189.353 227.596 182.985 227.596 497.765 -21.1216 182.985 -21.1216 -517.885 GPRESSURE: 47125000 201.745 338.323 347.79 364.508 415.697 -28.3303 90.4331 -11.6784 -381.609 PRESSAVG: 47125000 -2.63415 17.5209 24.9084 17.5209 -27.3985 -54.845 24.9084 -54.845 15.001 GPRESSAVG: 47125000 -2.41603 17.5888 24.7306 16.552 -26.7175 -54.0688 26.8643 -52.7597 14.2301 TIMING: 47125000 CPU: 81747.1, 0.00985547/step Wall: 81747.1, 0.00985547/step, 7.87069 hours remaining, 3951.871094 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: 47125000 1936.4413 10438.5834 6892.8836 106.6571 -81430.8193 601.1259 0.0000 0.0000 24334.9948 -37120.1332 309.2523 -61455.1280 -36943.7752 309.5836 56.4107 78.6110 348590.7682 -5.0106 -4.9678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47125000 PRESSURE: 47125500 -43.6618 -107.562 276.843 -107.562 268.676 -210.598 276.843 -210.598 25.8614 GPRESSURE: 47125500 123.723 -187.77 341.632 -35.3721 116.27 -347.38 253.05 -73.6472 115.609 PRESSAVG: 47125500 23.4256 -33.1655 -24.9044 -33.1655 -23.2923 -2.78115 -24.9044 -2.78115 -11.3618 GPRESSAVG: 47125500 21.8729 -34.4124 -21.4755 -34.2631 -21.9837 -2.83499 -24.9479 -0.574297 -11.5738 TIMING: 47125500 CPU: 81751.9, 0.00973619/step Wall: 81751.9, 0.00973619/step, 7.77408 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47125500 1874.3808 10392.8607 6899.0921 90.2619 -81181.2368 396.2216 0.0000 0.0000 24338.6363 -37189.7833 309.2986 -61528.4196 -37012.8415 309.8873 83.6252 118.5337 350670.4448 -3.7429 -3.8949 LDB: ============= START OF LOAD BALANCING ============== 81756.1 LDB: ============== END OF LOAD BALANCING =============== 81756.1 LDB: =============== DONE WITH MIGRATION ================ 81756.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81756.5 LDB: Largest compute 2613 load 0.044725 is 13.5% of average load 0.331144 LDB: Average compute 0.012532 is 3.8% of average load 0.331144 LDB: TIME 81756.5 LOAD: AVG 0.331144 MAX 0.356189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81756.5 LOAD: AVG 0.331144 MAX 0.356189 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81756.5 LOAD: AVG 0.331144 MAX 0.350462 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81756.5 LDB: =============== DONE WITH MIGRATION ================ 81756.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47126000 57.2288 20.6381 -92.4506 20.6381 -728.436 67.9911 -92.4506 67.9911 -252.57 GPRESSURE: 47126000 -8.06312 140.445 -36.2261 -60.4699 -473.554 52.5449 -108.071 -1.21498 -292.258 PRESSAVG: 47126000 100.056 -7.48882 -58.4344 -7.48882 -46.5349 2.22191 -58.4344 2.22191 10.1383 GPRESSAVG: 47126000 101.739 -8.18864 -60.0639 -6.90612 -47.7212 4.25163 -58.2122 -0.721093 9.62747 TIMING: 47126000 CPU: 81756.8, 0.00979934/step Wall: 81756.8, 0.00979934/step, 7.82314 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47126000 1928.1716 10312.6000 6916.4027 85.1841 -81354.4004 530.4412 0.0000 0.0000 24553.9920 -37027.6088 312.0353 -61581.6008 -36840.7840 310.2494 -307.9258 -257.9585 350271.6179 21.2198 21.2151 PRESSURE: 47126500 -550.181 259.758 100.137 259.758 -596.274 -27.9974 100.137 -27.9974 -79.6676 GPRESSURE: 47126500 -502.923 174.697 -18.8958 308.38 -645.821 -8.35012 118.484 -92.3867 -29.7119 PRESSAVG: 47126500 69.4405 48.9513 39.668 48.9513 -0.0271875 13.9641 39.668 13.9641 -4.33906 GPRESSAVG: 47126500 68.9506 48.0389 40.2218 49.134 1.41151 12.8611 41.0364 14.4661 -3.73369 TIMING: 47126500 CPU: 81761.7, 0.00978441/step Wall: 81761.7, 0.00978442/step, 7.80987 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47126500 1949.4576 10434.2595 6896.5606 92.0935 -81358.1900 583.4078 0.0000 0.0000 24485.5234 -36916.8877 311.1652 -61402.4111 -36738.4828 311.7172 -408.7075 -392.8189 351426.5720 21.6914 22.2095 PRESSURE: 47127000 -319.879 -244.892 267.432 -244.892 -380.216 73.708 267.432 73.708 -151.275 GPRESSURE: 47127000 -229.075 -195.427 217.066 -298.242 -327.155 -30.5224 164.94 -97.6809 -203.715 PRESSAVG: 47127000 -21.589 64.9406 47.3825 64.9406 0.605537 -61.7586 47.3825 -61.7586 13.1291 GPRESSAVG: 47127000 -21.6787 65.0054 47.5016 66.7904 0.425986 -61.9898 46.7067 -61.1949 13.045 TIMING: 47127000 CPU: 81766.6, 0.00978912/step Wall: 81766.6, 0.00978912/step, 7.81226 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47127000 1907.2402 10387.1370 6917.1706 92.3874 -81443.8614 519.7743 0.0000 0.0000 24555.2115 -37064.9404 312.0508 -61620.1519 -36891.1973 310.6662 -283.7901 -253.3149 349825.5090 -2.6182 -2.7359 LDB: ============= START OF LOAD BALANCING ============== 81771.7 LDB: ============== END OF LOAD BALANCING =============== 81771.7 LDB: =============== DONE WITH MIGRATION ================ 81771.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81772.1 LDB: Largest compute 2528 load 0.044580 is 13.5% of average load 0.330710 LDB: Average compute 0.012426 is 3.8% of average load 0.330710 LDB: TIME 81772.1 LOAD: AVG 0.33071 MAX 0.352921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81772.1 LOAD: AVG 0.33071 MAX 0.352921 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81772.1 LOAD: AVG 0.33071 MAX 0.348998 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81772.1 LDB: =============== DONE WITH MIGRATION ================ 81772.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47127500 19.7587 163.065 100.627 163.065 -259.27 168.198 100.627 168.198 179.747 GPRESSURE: 47127500 217.367 209.767 -4.52138 353.888 -363.929 205.485 222.418 237.546 140.797 PRESSAVG: 47127500 31.505 41.6923 27.2869 41.6923 -25.496 -18.43 27.2869 -18.43 -14.9451 GPRESSAVG: 47127500 29.3934 44.4358 27.1247 42.3663 -23.5234 -16.431 27.1406 -16.9453 -16.0836 TIMING: 47127500 CPU: 81771.5, 0.00978399/step Wall: 81771.5, 0.00978398/step, 7.8068 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47127500 1919.1604 10329.3530 6910.3977 84.2618 -81578.7813 652.3572 0.0000 0.0000 24407.2717 -37275.9796 310.1708 -61683.2513 -37101.9862 310.1186 -19.9214 -1.9217 350558.9348 -2.9787 -3.4045 PRESSURE: 47128000 -95.7866 280.754 -229.769 280.754 397.121 -65.2792 -229.769 -65.2792 -133.338 GPRESSURE: 47128000 -47.3895 401.111 -210.042 237.409 322.122 16.4645 -136.399 -163.18 -47.0497 PRESSAVG: 47128000 36.1675 75.5049 4.14806 75.5049 -4.43395 -7.05113 4.14806 -7.05113 1.45864 GPRESSAVG: 47128000 35.5951 75.7124 5.02149 75.7963 -3.67025 -7.79156 3.93708 -7.00229 -0.903728 TIMING: 47128000 CPU: 81776.4, 0.00972854/step Wall: 81776.4, 0.00972854/step, 7.76121 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47128000 1910.2022 10490.0627 6950.7325 83.5823 -81834.3494 984.1271 0.0000 0.0000 24365.2748 -37050.3678 309.6371 -61415.6427 -36883.4681 309.3322 55.9987 75.8944 350330.8350 11.0641 10.3404 PRESSURE: 47128500 -150.854 -76.5606 -73.4313 -76.5606 -1086.74 174.705 -73.4313 174.705 -50.971 GPRESSURE: 47128500 -417.914 -163.074 -92.875 -65.9695 -754.416 -55.9663 39.0362 131.272 -48.0648 PRESSAVG: 47128500 98.0757 -0.976547 6.11837 -0.976547 -54.6846 9.98634 6.11837 9.98634 6.94661 GPRESSAVG: 47128500 96.9416 0.0921463 3.83542 -1.519 -55.3903 9.45458 6.11519 10.2866 6.18493 TIMING: 47128500 CPU: 81781.2, 0.00972886/step Wall: 81781.2, 0.00972886/step, 7.76012 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47128500 1921.1056 10312.3329 6900.1779 93.6888 -81308.7276 470.3835 0.0000 0.0000 24455.3666 -37155.6723 310.7820 -61611.0389 -36977.2678 309.9100 -429.5227 -406.7981 349753.5757 16.7792 15.9121 LDB: ============= START OF LOAD BALANCING ============== 81787.3 LDB: ============== END OF LOAD BALANCING =============== 81787.3 LDB: =============== DONE WITH MIGRATION ================ 81787.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81787.7 LDB: Largest compute 2791 load 0.043223 is 13.1% of average load 0.330899 LDB: Average compute 0.012482 is 3.8% of average load 0.330899 LDB: TIME 81787.7 LOAD: AVG 0.330899 MAX 0.354081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81787.7 LOAD: AVG 0.330899 MAX 0.354081 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81787.7 LOAD: AVG 0.330899 MAX 0.350233 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81787.7 LDB: =============== DONE WITH MIGRATION ================ 81787.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47129000 250.721 -31.0154 -233.748 -31.0154 -56.1834 204.891 -233.748 204.891 -9.03 GPRESSURE: 47129000 278.727 -90.7529 -230.461 -40.9857 56.8922 23.9437 -165.887 284.329 -66.5666 PRESSAVG: 47129000 8.42299 9.37958 -65.5664 9.37958 -14.8879 37.112 -65.5664 37.112 9.33604 GPRESSAVG: 47129000 8.4326 8.54461 -65.899 12.1371 -15.1823 38.4341 -65.2042 35.1645 10.0082 TIMING: 47129000 CPU: 81786.1, 0.00975308/step Wall: 81786.1, 0.00975308/step, 7.77808 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47129000 1926.5822 10451.5672 6930.6801 77.0905 -81361.9193 551.2564 0.0000 0.0000 24439.2974 -36985.4455 310.5778 -61424.7429 -36795.9736 310.7188 61.8357 89.6843 350285.0194 0.9570 1.0862 PRESSURE: 47129500 90.9021 -141.921 272.909 -141.921 55.9045 52.4978 272.909 52.4978 313.254 GPRESSURE: 47129500 -1.0406 -257.566 337.098 60.2512 -25.5182 26.1311 261.535 62.1886 520.434 PRESSAVG: 47129500 -12.9355 41.2025 -7.93101 41.2025 -46.4892 26.7436 -7.93101 26.7436 4.52705 GPRESSAVG: 47129500 -12.5431 40.8473 -6.67343 39.8476 -45.8871 27.547 -11.9936 26.4285 5.08774 TIMING: 47129500 CPU: 81791, 0.00970546/step Wall: 81791, 0.00970546/step, 7.73876 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47129500 1930.0072 10536.3036 6926.9905 103.0252 -81589.6822 536.3009 0.0000 0.0000 24526.1097 -37030.9451 311.6810 -61557.0548 -36849.9962 311.3484 153.3535 164.6249 349720.9818 -18.2992 -17.7808 WRITING COORDINATES TO DCD FILE AT STEP 47130000 WRITING COORDINATES TO RESTART FILE AT STEP 47130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47130000 62.8458 90.4276 -211.661 90.4276 57.7237 17.2679 -211.661 17.2679 -415.169 GPRESSURE: 47130000 61.978 222.417 -47.7632 -4.21215 100.793 -26.2222 -94.015 193.561 -457.104 PRESSAVG: 47130000 -0.880828 15.7983 37.907 15.7983 -27.7004 -18.1353 37.907 -18.1353 4.41382 GPRESSAVG: 47130000 -0.196406 15.9788 39.7844 14.2057 -26.5592 -17.393 37.7705 -18.3077 4.58299 TIMING: 47130000 CPU: 81795.8, 0.00974357/step Wall: 81795.8, 0.00974357/step, 7.76779 hours remaining, 3951.871094 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: 47130000 1915.2980 10477.0771 6911.9458 88.4407 -81666.5723 564.1607 0.0000 0.0000 24210.9136 -37498.7365 307.6754 -61709.6501 -37330.7236 309.5418 -98.1998 -98.1111 351336.5519 -8.0558 -7.3909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47130000 PRESSURE: 47130500 -226.942 190.035 -60.1711 190.035 -272.308 122.814 -60.1711 122.814 566.148 GPRESSURE: 47130500 -255.144 225.148 -38.4812 76.9032 -216.716 270.437 -57.775 59.8811 562.879 PRESSAVG: 47130500 -5.31885 23.954 65.1042 23.954 9.97597 18.35 65.1042 18.35 -10.4088 GPRESSAVG: 47130500 -6.53654 23.407 63.1922 22.7875 10.1478 16.7619 66.8023 16.8174 -10.5191 TIMING: 47130500 CPU: 81800.7, 0.00971747/step Wall: 81800.7, 0.00971747/step, 7.74564 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47130500 1973.2826 10473.2297 6900.0487 84.0270 -81614.7326 562.8154 0.0000 0.0000 24363.1678 -37258.1614 309.6103 -61621.3292 -37087.9227 309.3382 22.2992 30.3397 349336.3620 -1.9172 -2.3026 LDB: ============= START OF LOAD BALANCING ============== 81802.9 LDB: ============== END OF LOAD BALANCING =============== 81802.9 LDB: =============== DONE WITH MIGRATION ================ 81802.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81803.3 LDB: Largest compute 2528 load 0.046210 is 14.0% of average load 0.330675 LDB: Average compute 0.012524 is 3.8% of average load 0.330675 LDB: TIME 81803.3 LOAD: AVG 0.330675 MAX 0.359904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81803.3 LOAD: AVG 0.330675 MAX 0.359904 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81803.3 LOAD: AVG 0.330675 MAX 0.350144 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81803.3 LDB: =============== DONE WITH MIGRATION ================ 81803.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47131000 369.51 218.826 -348.316 218.826 -234.559 306.909 -348.316 306.909 101.293 GPRESSURE: 47131000 416.896 78.5928 -286.191 177.995 -92.6364 299.761 -183.106 135.099 -54.7245 PRESSAVG: 47131000 66.3379 100.527 15.6832 100.527 -71.7704 13.107 15.6832 13.107 -12.8744 GPRESSAVG: 47131000 65.7585 100.702 15.8178 101.394 -72.4848 13.6924 18.0935 10.7367 -13.4018 TIMING: 47131000 CPU: 81805.5, 0.00970578/step Wall: 81805.5, 0.00970578/step, 7.73497 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47131000 1836.2890 10368.4637 6916.4038 96.9979 -81672.0711 793.5867 0.0000 0.0000 24528.2829 -37132.0471 311.7086 -61660.3300 -36948.5488 310.2141 78.7477 89.8452 348773.7362 -6.1023 -6.7094 PRESSURE: 47131500 -375.005 -10.3781 -551.299 -10.3781 440.53 -164.795 -551.299 -164.795 263.135 GPRESSURE: 47131500 -301.654 -9.07781 -526.184 23.1479 410.648 24.7596 -433.965 -164.495 289.711 PRESSAVG: 47131500 61.0443 10.7463 -2.04368 10.7463 -61.9826 -19.0791 -2.04368 -19.0791 32.2076 GPRESSAVG: 47131500 61.5901 11.3916 -1.09868 11.2661 -63.0566 -18.558 -1.27367 -18.673 31.3973 TIMING: 47131500 CPU: 81810.4, 0.0096911/step Wall: 81810.4, 0.0096911/step, 7.72192 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47131500 1960.8162 10584.7762 6942.6274 91.4747 -81748.2969 547.5458 0.0000 0.0000 24343.3803 -37277.6763 309.3588 -61621.0566 -37100.2423 310.4109 109.5536 132.9019 348643.1043 10.4231 9.9770 PRESSURE: 47132000 402.172 -70.1981 -151.992 -70.1981 343.297 -217.041 -151.992 -217.041 55.1873 GPRESSURE: 47132000 364.888 81.7893 -87.5157 -42.2305 356.244 -148.068 -133.979 -261.396 75.0458 PRESSAVG: 47132000 28.4289 34.0922 -37.4539 34.0922 -3.18972 40.2103 -37.4539 40.2103 34.7134 GPRESSAVG: 47132000 27.8214 33.3368 -38.8391 35.855 -2.4266 42.3808 -38.8007 40.2192 32.494 TIMING: 47132000 CPU: 81815.2, 0.0097064/step Wall: 81815.2, 0.0097064/step, 7.73277 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47132000 1883.6755 10373.6038 6939.3403 81.0737 -81871.7193 717.7883 0.0000 0.0000 24297.1895 -37579.0482 308.7718 -61876.2377 -37405.6927 309.7297 266.8854 265.3925 348352.6887 19.9842 19.2963 LDB: ============= START OF LOAD BALANCING ============== 81818.4 LDB: ============== END OF LOAD BALANCING =============== 81818.4 LDB: =============== DONE WITH MIGRATION ================ 81818.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81818.8 LDB: Largest compute 140 load 0.043512 is 13.1% of average load 0.331331 LDB: Average compute 0.012516 is 3.8% of average load 0.331331 LDB: TIME 81818.8 LOAD: AVG 0.331331 MAX 0.353977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81818.8 LOAD: AVG 0.331331 MAX 0.353977 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81818.8 LOAD: AVG 0.331331 MAX 0.350973 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81818.8 LDB: =============== DONE WITH MIGRATION ================ 81818.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47132500 -38.3587 194.907 302.25 194.907 -87.2756 158.644 302.25 158.644 -171.629 GPRESSURE: 47132500 -62.6238 282.53 178.153 59.8729 34.9377 222.973 500 148.252 -212.128 PRESSAVG: 47132500 -5.59325 65.0625 8.69942 65.0625 -12.0646 23.2964 8.69942 23.2964 -10.9709 GPRESSAVG: 47132500 -5.03321 63.282 8.22129 66.9954 -10.5458 24.2882 11.8623 22.0004 -11.4869 TIMING: 47132500 CPU: 81820.1, 0.00978606/step Wall: 81820.1, 0.00978605/step, 7.79486 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47132500 1883.4554 10293.0559 6873.9593 89.0168 -81627.1994 586.9992 0.0000 0.0000 24154.5587 -37746.1541 306.9593 -61900.7128 -37568.3957 308.0820 -99.0877 -79.9380 350334.2067 -9.5429 -9.0220 PRESSURE: 47133000 595.91 0.298483 -4.42996 0.298483 -199.134 193.075 -4.42996 193.075 258.42 GPRESSURE: 47133000 457.757 -4.42702 -70.3105 -86.8435 35.0537 194.502 56.9103 207.17 221.113 PRESSAVG: 47133000 21.1189 25.0331 39.8419 25.0331 -5.5984 56.3558 39.8419 56.3558 -24.1271 GPRESSAVG: 47133000 19.7497 24.3357 40.7987 26.7496 -4.8164 55.1387 38.1566 57.3189 -21.767 TIMING: 47133000 CPU: 81825, 0.00976388/step Wall: 81825, 0.00976388/step, 7.77585 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47133000 1921.5013 10372.2643 6904.7607 100.5772 -81635.9992 685.2086 0.0000 0.0000 24218.5681 -37433.1191 307.7727 -61651.6872 -37257.8572 308.7018 218.3986 237.9745 348908.5373 -2.8689 -2.2779 PRESSURE: 47133500 -87.8067 -172.07 120 -172.07 320.504 104.169 120 104.169 -91.3091 GPRESSURE: 47133500 107.592 -24.2761 221.436 -109.352 215.28 244.166 -12.1413 170.21 -21.8474 PRESSAVG: 47133500 10.7206 -33.5752 -4.73552 -33.5752 24.5026 31.9949 -4.73552 31.9949 20.5772 GPRESSAVG: 47133500 11.2695 -32.8872 -5.24496 -33.397 24.9143 32.2493 -5.54375 32.5674 19.1914 TIMING: 47133500 CPU: 81829.9, 0.00976486/step Wall: 81829.9, 0.00976486/step, 7.77527 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47133500 1893.7373 10378.2730 6891.3507 81.8236 -81407.2081 467.9327 0.0000 0.0000 24154.6149 -37539.4760 306.9600 -61694.0908 -37365.7723 308.0347 47.1293 100.3414 348905.6188 18.6001 18.4584 LDB: ============= START OF LOAD BALANCING ============== 81834 LDB: ============== END OF LOAD BALANCING =============== 81834 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 81834.1 LDB: ============= START OF LOAD BALANCING ============== 81834.4 LDB: Largest compute 2528 load 0.045315 is 13.7% of average load 0.331573 LDB: Average compute 0.012510 is 3.8% of average load 0.331573 LDB: TIME 81834.4 LOAD: AVG 0.331573 MAX 0.353018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81834.4 LOAD: AVG 0.331573 MAX 0.353018 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81834.4 LOAD: AVG 0.331573 MAX 0.351156 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81834.5 LDB: =============== DONE WITH MIGRATION ================ 81834.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47134000 -243.362 -249.412 -41.2169 -249.412 -723.279 117.51 -41.2169 117.51 -314.329 GPRESSURE: 47134000 -412.744 -271.623 -137.209 -260.042 -478.402 292.745 14.8122 4.19199 -360.594 PRESSAVG: 47134000 15.0861 -2.86465 14.4353 -2.86465 -7.77205 38.4208 14.4353 38.4208 11.7623 GPRESSAVG: 47134000 17.1488 -4.10507 14.2262 -4.43576 -8.56286 36.9505 16.4386 38.1795 12.7027 TIMING: 47134000 CPU: 81834.8, 0.00980017/step Wall: 81834.8, 0.00980017/step, 7.80202 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47134000 1955.2004 10422.3160 6934.0185 88.8554 -81224.7791 467.2591 0.0000 0.0000 24380.5099 -36976.6199 309.8307 -61357.1298 -36802.2904 309.3945 -426.9902 -417.2468 351147.3382 6.3588 7.0962 PRESSURE: 47134500 189.762 -162.159 18.2195 -162.159 -710.891 43.9877 18.2195 43.9877 -231.552 GPRESSURE: 47134500 110.279 -227.933 94.82 -62.6977 -667.91 9.72848 -41.7689 143.086 -163.053 PRESSAVG: 47134500 1.28681 30.3456 55.081 30.3456 30.803 -7.46016 55.081 -7.46016 24.3672 GPRESSAVG: 47134500 2.31106 32.5446 57.0945 30.7414 29.724 -5.33097 56.1198 -7.21809 22.6439 TIMING: 47134500 CPU: 81839.7, 0.00971229/step Wall: 81839.7, 0.00971229/step, 7.73071 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47134500 1897.2087 10525.5570 6868.8158 85.8866 -81634.2987 604.1163 0.0000 0.0000 24508.0645 -37144.6498 311.4517 -61652.7143 -36965.4560 311.5898 -250.8939 -240.2281 349567.3660 18.8190 18.2263 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 169.866 84.1317 -166.552 84.1317 -93.7785 119.392 -166.552 119.392 73.9349 GPRESSURE: 47135000 133.456 303.021 -263.394 -85.2257 -26.9294 193.45 -35.6579 132.007 45.2257 PRESSAVG: 47135000 -25.9454 59.0131 16.5549 59.0131 48.2993 57.7429 16.5549 57.7429 -16.4158 GPRESSAVG: 47135000 -24.7844 60.2395 16.7758 57.5562 49.3723 57.4136 16.5448 56.4767 -18.9896 TIMING: 47135000 CPU: 81844.5, 0.00966552/step Wall: 81844.5, 0.00966552/step, 7.69214 hours remaining, 3951.871094 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: 47135000 1873.0287 10448.9776 6855.3347 85.7613 -81803.9473 724.2933 0.0000 0.0000 24336.3015 -37480.2502 309.2689 -61816.5517 -37292.6977 308.8454 50.0075 50.5841 348436.4778 1.9794 1.8661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47135000 LDB: ============= START OF LOAD BALANCING ============== 81849.6 LDB: ============== END OF LOAD BALANCING =============== 81849.6 LDB: =============== DONE WITH MIGRATION ================ 81849.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81850 LDB: Largest compute 2528 load 0.047027 is 14.2% of average load 0.331139 LDB: Average compute 0.012529 is 3.8% of average load 0.331139 LDB: TIME 81850 LOAD: AVG 0.331139 MAX 0.357998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81850 LOAD: AVG 0.331139 MAX 0.357998 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81850 LOAD: AVG 0.331139 MAX 0.350275 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81850 LDB: =============== DONE WITH MIGRATION ================ 81850 Info: useSync: 1 useProxySync: 0 PRESSURE: 47135500 148.81 -175.722 193.591 -175.722 -265.834 -138.226 193.591 -138.226 311.712 GPRESSURE: 47135500 229.999 -112.065 212.433 -315.641 -333.466 -219.223 -14.3749 -81.8153 357.918 PRESSAVG: 47135500 -13.5614 27.1262 1.14206 27.1262 -2.35337 77.3148 1.14206 77.3148 -31.0068 GPRESSAVG: 47135500 -14.2472 27.5728 0.389451 29.8052 -1.59549 77.6414 0.616222 76.3073 -31.2396 TIMING: 47135500 CPU: 81849.4, 0.00971355/step Wall: 81849.4, 0.00971354/step, 7.72901 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47135500 1847.8471 10510.1201 6925.7767 96.1955 -81610.8863 686.4320 0.0000 0.0000 24352.6062 -37191.9087 309.4761 -61544.5149 -37016.8790 308.9102 64.8961 84.8170 350429.2400 -15.6405 -15.6941 PRESSURE: 47136000 65.5792 100.176 -37.5724 100.176 192.225 -210.188 -37.5724 -210.188 -251.068 GPRESSURE: 47136000 100.437 103.11 -80.0955 74.3166 158.058 -280.988 136.292 80.106 -183.142 PRESSAVG: 47136000 -37.2582 7.16038 25.0623 7.16038 7.8336 5.88543 25.0623 5.88543 -4.97754 GPRESSAVG: 47136000 -38.0364 6.04516 24.1695 6.10216 7.69999 5.30768 28.6199 5.78627 -3.82987 TIMING: 47136000 CPU: 81854.2, 0.00968562/step Wall: 81854.2, 0.00968563/step, 7.70545 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47136000 1853.8874 10472.1045 6908.0161 89.4974 -81635.9191 577.1392 0.0000 0.0000 24386.1256 -37349.1490 309.9021 -61735.2746 -37168.8962 309.4293 2.2452 25.1176 350510.5299 -11.4674 -11.3888 PRESSURE: 47136500 324.255 -155.802 37.9438 -155.802 -148.616 156.041 37.9438 156.041 372.345 GPRESSURE: 47136500 327.553 -61.4781 -19.2528 -177.557 -81.7046 181.273 8.93678 201.49 418.713 PRESSAVG: 47136500 -53.8162 11.0126 -9.92687 11.0126 20.6199 25.2264 -9.92687 25.2264 -14.9324 GPRESSAVG: 47136500 -54.0101 12.2558 -9.03398 12.9323 19.53 23.6789 -12.4986 26.2796 -16.6733 TIMING: 47136500 CPU: 81859.1, 0.00975735/step Wall: 81859.1, 0.00975735/step, 7.76116 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47136500 1895.8536 10378.5362 6868.9975 88.2745 -81739.1208 695.8503 0.0000 0.0000 24439.4294 -37372.1794 310.5794 -61811.6088 -37194.9521 309.4974 182.6613 221.5206 348810.2422 -16.0429 -17.0511 LDB: ============= START OF LOAD BALANCING ============== 81865.1 LDB: ============== END OF LOAD BALANCING =============== 81865.1 LDB: =============== DONE WITH MIGRATION ================ 81865.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81865.5 LDB: Largest compute 2612 load 0.042397 is 12.8% of average load 0.330225 LDB: Average compute 0.012493 is 3.8% of average load 0.330225 LDB: TIME 81865.5 LOAD: AVG 0.330225 MAX 0.370243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81865.5 LOAD: AVG 0.330225 MAX 0.370243 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81865.5 LOAD: AVG 0.330225 MAX 0.349445 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81865.5 LDB: =============== DONE WITH MIGRATION ================ 81865.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47137000 -245.348 -172.908 73.0627 -172.908 -173.06 -79.1054 73.0627 -79.1054 190.3 GPRESSURE: 47137000 -44.0687 -123.674 -21.1302 -400.401 -130.573 -137.375 240.897 -84.129 26.8892 PRESSAVG: 47137000 10.3217 -2.45852 -29.4307 -2.45852 -55.9562 50.3669 -29.4307 50.3669 -20.2413 GPRESSAVG: 47137000 9.88334 -2.60612 -27.5951 -2.38681 -56.7135 49.3143 -29.5636 49.9235 -20.3016 TIMING: 47137000 CPU: 81863.9, 0.00973105/step Wall: 81863.9, 0.00973105/step, 7.73889 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47137000 1943.7768 10338.9694 6854.1126 87.7830 -81525.0284 626.6591 0.0000 0.0000 24397.1644 -37276.5631 310.0423 -61673.7275 -37094.6479 309.6987 -76.0362 -49.2509 349811.8338 -21.9586 -22.3772 PRESSURE: 47137500 579.043 -112.737 -195.068 -112.737 458.602 -30.7894 -195.068 -30.7894 -103.147 GPRESSURE: 47137500 539.338 -131.23 -195.735 -158.722 586.564 -86.1006 60.9849 -20.6343 -61.2035 PRESSAVG: 47137500 10.0995 -55.8156 11.6912 -55.8156 -54.3622 -34.9671 11.6912 -34.9671 12.0447 GPRESSAVG: 47137500 9.71272 -55.1711 13.3879 -56.8289 -54.0705 -33.8725 10.288 -35.1905 12.9097 TIMING: 47137500 CPU: 81868.8, 0.00971959/step Wall: 81868.8, 0.00971959/step, 7.72842 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47137500 1913.4161 10389.1106 6929.2546 101.0904 -81900.7724 924.6011 0.0000 0.0000 24439.1099 -37204.1897 310.5754 -61643.2996 -37026.7322 309.0929 311.4994 354.8994 350473.9961 -10.7393 -10.4827 PRESSURE: 47138000 547.628 276.171 145.613 276.171 99.7408 -242.61 145.613 -242.61 -62.3985 GPRESSURE: 47138000 427.538 20.4125 218.051 281.182 153.299 -212.277 92.551 -280.532 52.8067 PRESSAVG: 47138000 24.0216 -7.02751 31.7879 -7.02751 16.7816 42.8631 31.7879 42.8631 -28.6941 GPRESSAVG: 47138000 23.4204 -8.96148 30.9115 -6.26727 17.2761 43.9526 34.3017 41.4769 -26.6963 TIMING: 47138000 CPU: 81873.7, 0.00973137/step Wall: 81873.7, 0.00973137/step, 7.73644 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47138000 1879.0664 10378.1902 6889.6416 93.4003 -81382.8066 646.4353 0.0000 0.0000 24419.6907 -37076.3820 310.3286 -61496.0726 -36899.4743 309.7752 194.9903 211.2146 351148.7669 4.0364 4.6667 PRESSURE: 47138500 -402.204 244.89 -1.40302 244.89 -263.564 80.3117 -1.40302 80.3117 165.458 GPRESSURE: 47138500 -372.902 103.301 181.735 370.111 -203.029 85.0768 109.422 7.87946 211.371 PRESSAVG: 47138500 19.2493 14.3307 40.6348 14.3307 -1.35765 -47.1449 40.6348 -47.1449 8.46927 GPRESSAVG: 47138500 16.0949 16.4061 40.4718 12.7744 -0.116975 -49.237 40.3127 -46.3379 9.35268 TIMING: 47138500 CPU: 81878.5, 0.00975279/step Wall: 81878.5, 0.00975279/step, 7.75212 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47138500 1917.6821 10679.5761 6891.2420 98.4469 -81203.2800 385.9473 0.0000 0.0000 24293.3591 -36937.0264 308.7232 -61230.3855 -36762.1715 310.2561 -166.7700 -121.5202 350220.5841 8.7870 8.4435 LDB: ============= START OF LOAD BALANCING ============== 81880.7 LDB: ============== END OF LOAD BALANCING =============== 81880.7 LDB: =============== DONE WITH MIGRATION ================ 81880.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81881.1 LDB: Largest compute 2528 load 0.043842 is 13.3% of average load 0.329502 LDB: Average compute 0.012482 is 3.8% of average load 0.329502 LDB: TIME 81881.1 LOAD: AVG 0.329502 MAX 0.352365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81881.1 LOAD: AVG 0.329502 MAX 0.352365 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81881.1 LOAD: AVG 0.329502 MAX 0.348211 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81881.1 LDB: =============== DONE WITH MIGRATION ================ 81881.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47139000 -189.328 -92.5493 -173.799 -92.5493 235.636 234.324 -173.799 234.324 405.663 GPRESSURE: 47139000 -95.5689 -77.0387 -173.937 -59.6178 101.025 225.301 -260.148 333.874 437.724 PRESSAVG: 47139000 -15.627 -12.7605 -6.25441 -12.7605 27.3201 -14.7435 -6.25441 -14.7435 -17.5092 GPRESSAVG: 47139000 -13.109 -13.2624 -4.81299 -11.8701 27.6041 -13.9054 -4.63333 -14.5876 -18.0975 TIMING: 47139000 CPU: 81883.4, 0.00976415/step Wall: 81883.4, 0.00976415/step, 7.75979 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47139000 1887.6908 10362.7516 6868.9928 90.4451 -81278.1449 444.7042 0.0000 0.0000 24383.5542 -37240.0061 309.8694 -61623.5604 -37053.5142 311.4028 150.6573 147.7267 350201.4616 -1.9387 -1.2008 PRESSURE: 47139500 -279.027 17.1351 -39.0114 17.1351 -298.409 14.3537 -39.0114 14.3537 -434.488 GPRESSURE: 47139500 -173.462 81.984 -135.44 1.47028 -319.097 -70.2257 -136.45 73.5758 -369.49 PRESSAVG: 47139500 76.5623 -14.3146 -42.9283 -14.3146 3.69607 62.7523 -42.9283 62.7523 34.5638 GPRESSAVG: 47139500 75.1202 -14.5101 -43.7267 -16.6233 3.45131 61.1022 -41.6119 62.9461 34.7557 TIMING: 47139500 CPU: 81888.3, 0.00979865/step Wall: 81888.3, 0.00979865/step, 7.78584 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47139500 1905.7150 10367.8650 6899.2065 79.5014 -81436.3199 517.0233 0.0000 0.0000 24029.8016 -37637.2071 305.3738 -61667.0087 -37469.4199 308.4606 -337.3082 -287.3499 350361.9768 38.2741 37.7758 WRITING COORDINATES TO DCD FILE AT STEP 47140000 WRITING COORDINATES TO RESTART FILE AT STEP 47140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47140000 35.4525 8.04691 347.474 8.04691 468.824 -72.3408 347.474 -72.3408 -154.745 GPRESSURE: 47140000 26.221 -38.1984 235.648 -50.2264 517.734 -61.6548 225.316 -161.719 -195.038 PRESSAVG: 47140000 5.16803 26.1508 5.42146 26.1508 35.3924 58.377 5.42146 58.377 -20.2491 GPRESSAVG: 47140000 4.66022 26.7464 5.99105 25.2325 34.6857 59.3689 5.29973 58.0599 -17.8604 TIMING: 47140000 CPU: 81893.2, 0.00981652/step Wall: 81893.2, 0.00981652/step, 7.79868 hours remaining, 3951.871094 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: 47140000 1871.4953 10493.0432 6917.9483 85.7076 -81724.0435 657.8862 0.0000 0.0000 24246.5456 -37451.4172 308.1283 -61697.9628 -37272.4601 308.3800 116.5105 116.3055 350300.8325 6.7704 7.1618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47140000 LDB: ============= START OF LOAD BALANCING ============== 81896.4 LDB: ============== END OF LOAD BALANCING =============== 81896.4 LDB: =============== DONE WITH MIGRATION ================ 81896.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81896.8 LDB: Largest compute 2523 load 0.043074 is 13.0% of average load 0.330855 LDB: Average compute 0.012489 is 3.8% of average load 0.330855 LDB: TIME 81896.8 LOAD: AVG 0.330855 MAX 0.354938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81896.8 LOAD: AVG 0.330855 MAX 0.354938 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81896.8 LOAD: AVG 0.330855 MAX 0.350494 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81896.8 LDB: =============== DONE WITH MIGRATION ================ 81896.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47140500 -80.4505 -239.843 -67.821 -239.843 -478.672 -220.292 -67.821 -220.292 -94.643 GPRESSURE: 47140500 -91.7044 -131.775 88.2164 -123.977 -421.036 -46.7693 -31.7026 -241.208 -82.0699 PRESSAVG: 47140500 -75.0633 44.1085 -49.0484 44.1085 69.2019 2.97281 -49.0484 2.97281 7.51376 GPRESSAVG: 47140500 -76.6442 45.7143 -49.0197 44.5212 70.7367 3.05869 -48.4416 2.06279 6.494 TIMING: 47140500 CPU: 81898.1, 0.00978776/step Wall: 81898.1, 0.00978776/step, 7.77447 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47140500 1887.2703 10450.7697 6916.0766 103.6506 -81450.0806 533.4436 0.0000 0.0000 24329.3607 -37229.5092 309.1807 -61558.8698 -37050.7221 309.4709 -217.9219 -198.2700 350075.0152 0.5508 0.1955 PRESSURE: 47141000 -205.644 100.881 -189.116 100.881 -343.401 -177.147 -189.116 -177.147 -464.24 GPRESSURE: 47141000 -392.489 -12.539 -73.2934 -51.3396 -344.674 -229.753 -129.761 -77.7286 -243.59 PRESSAVG: 47141000 -27.4275 -4.45383 0.359148 -4.45383 -63.2448 -35.0611 0.359148 -35.0611 8.81985 GPRESSAVG: 47141000 -25.0362 -4.82945 -1.37977 -3.96567 -63.112 -36.2902 2.39508 -34.5401 8.38686 TIMING: 47141000 CPU: 81903, 0.00973774/step Wall: 81903, 0.00973774/step, 7.73339 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47141000 1891.4617 10374.0437 6992.3161 82.6086 -81562.6216 408.3129 0.0000 0.0000 24325.4233 -37488.4551 309.1306 -61813.8785 -37311.0756 309.3106 -337.7620 -326.9175 350763.3368 -27.2841 -26.5871 PRESSURE: 47141500 -78.0503 135.384 175.738 135.384 -259.092 -52.9459 175.738 -52.9459 294.039 GPRESSURE: 47141500 -36.4058 127.809 154.45 106.762 -256.533 39.5373 173.054 -201.906 259.822 PRESSAVG: 47141500 25.7878 76.545 46.1859 76.545 5.95549 42.052 46.1859 42.052 -6.82363 GPRESSAVG: 47141500 26.0658 77.4662 47.0857 78.6991 7.69011 42.7063 44.605 41.9448 -7.54054 TIMING: 47141500 CPU: 81907.9, 0.00976593/step Wall: 81907.9, 0.00976593/step, 7.75442 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47141500 1929.1462 10446.9701 6920.5482 75.0265 -81488.2877 498.5589 0.0000 0.0000 24331.8084 -37286.2294 309.2118 -61618.0377 -37111.4485 308.7457 -14.3678 -11.0389 350149.8250 8.3065 8.7384 LDB: ============= START OF LOAD BALANCING ============== 81912 LDB: ============== END OF LOAD BALANCING =============== 81912 LDB: =============== DONE WITH MIGRATION ================ 81912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81912.4 LDB: Largest compute 2781 load 0.043067 is 13.1% of average load 0.329613 LDB: Average compute 0.012478 is 3.8% of average load 0.329613 LDB: TIME 81912.4 LOAD: AVG 0.329613 MAX 0.359581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81912.4 LOAD: AVG 0.329613 MAX 0.359581 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81912.4 LOAD: AVG 0.329613 MAX 0.349131 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81912.4 LDB: =============== DONE WITH MIGRATION ================ 81912.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47142000 84.9765 95.005 159.884 95.005 -644.06 -287.692 159.884 -287.692 -14.505 GPRESSURE: 47142000 129.292 82.0762 204.373 -56.2602 -567.037 -49.7339 100.501 -283.561 -60.8664 PRESSAVG: 47142000 11.9327 50.1264 -0.564386 50.1264 3.682 -3.62584 -0.564386 -3.62584 -23.4236 GPRESSAVG: 47142000 11.6531 50.4956 0.660591 48.3602 4.48036 -4.87589 1.60492 -3.63755 -22.0098 TIMING: 47142000 CPU: 81912.8, 0.00978034/step Wall: 81912.8, 0.00978034/step, 7.7645 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47142000 1936.4866 10536.5068 6896.4691 82.0600 -81458.1942 439.4199 0.0000 0.0000 24520.5696 -37046.6822 311.6106 -61567.2518 -36861.7667 309.9938 -191.1962 -166.2039 349819.7253 -2.6030 -1.9588 PRESSURE: 47142500 -721.179 110.108 3.49761 110.108 -162.04 196.242 3.49761 196.242 -671.409 GPRESSURE: 47142500 -703.997 135.386 24.26 66.9539 -172.212 326.611 -8.59575 262.937 -630.878 PRESSAVG: 47142500 -25.8969 43.4309 37.6607 43.4309 -13.7343 -13.3968 37.6607 -13.3968 10.6949 GPRESSAVG: 47142500 -25.8456 43.0732 38.6498 42.2067 -14.5116 -11.8189 36.4169 -12.1738 10.8192 TIMING: 47142500 CPU: 81917.6, 0.00974947/step Wall: 81917.6, 0.00974947/step, 7.73864 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47142500 1932.6493 10442.3067 6896.3626 87.5450 -81392.5988 490.3348 0.0000 0.0000 24400.2890 -37143.1113 310.0820 -61543.4003 -36963.4390 310.9559 -518.2093 -502.3624 352676.9597 -9.6454 -9.8460 PRESSURE: 47143000 -255.396 -102.44 286.79 -102.44 -191.931 114.714 286.79 114.714 41.503 GPRESSURE: 47143000 -67.2045 -238.993 103.709 -50.568 -160.028 84.7871 337.325 56.0583 -137.868 PRESSAVG: 47143000 13.574 9.17188 0.537367 9.17188 -14.0068 -2.43545 0.537367 -2.43545 6.16766 GPRESSAVG: 47143000 13.563 7.87572 -0.0423685 7.92254 -14.0435 -2.03812 -0.226952 -2.77469 6.80026 TIMING: 47143000 CPU: 81922.5, 0.00974766/step Wall: 81922.5, 0.00974766/step, 7.73585 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47143000 1902.7194 10655.5427 6901.1696 90.9602 -81669.5754 639.4352 0.0000 0.0000 24272.8577 -37206.8907 308.4626 -61479.7484 -37029.1987 310.9902 -135.2746 -121.7000 351598.9764 1.9116 2.1066 LDB: ============= START OF LOAD BALANCING ============== 81927.6 LDB: ============== END OF LOAD BALANCING =============== 81927.6 LDB: =============== DONE WITH MIGRATION ================ 81927.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81928 LDB: Largest compute 2755 load 0.043302 is 13.1% of average load 0.329942 LDB: Average compute 0.012497 is 3.8% of average load 0.329942 LDB: TIME 81928 LOAD: AVG 0.329942 MAX 0.349055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81928 LOAD: AVG 0.329942 MAX 0.349055 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81928 LOAD: AVG 0.329942 MAX 0.349055 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81928 LDB: =============== DONE WITH MIGRATION ================ 81928 Info: useSync: 1 useProxySync: 0 PRESSURE: 47143500 90.4465 110.406 31.6276 110.406 403.725 -388.589 31.6276 -388.589 -110.486 GPRESSURE: 47143500 174.269 -73.4712 -51.7615 128.531 411.481 -504.122 112.016 -229.819 -210.509 PRESSAVG: 47143500 30.9817 45.2222 -17.0564 45.2222 18.3593 -33.3981 -17.0564 -33.3981 31.5636 GPRESSAVG: 47143500 29.9324 45.9996 -18.0587 43.5258 18.4557 -34.4441 -17.3793 -35.693 30.0202 TIMING: 47143500 CPU: 81927.4, 0.00977023/step Wall: 81927.4, 0.00977023/step, 7.7524 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47143500 1934.7360 10685.5003 6890.5897 88.9147 -81575.8214 549.0399 0.0000 0.0000 24255.9379 -37171.1030 308.2476 -61427.0408 -36998.2358 310.9178 127.8950 125.0803 349046.9107 26.9682 26.1361 PRESSURE: 47144000 -288.338 -362.539 56.8938 -362.539 168.467 207.196 56.8938 207.196 90.3168 GPRESSURE: 47144000 -209.142 -169.75 120.637 -407.231 54.6378 175.658 36.584 302.264 161.021 PRESSAVG: 47144000 -5.60994 20.9647 30.3649 20.9647 17.6491 -6.10135 30.3649 -6.10135 -7.73055 GPRESSAVG: 47144000 -8.86683 20.7627 29.8481 22.0211 16.9534 -5.11913 32.5554 -6.01697 -7.21685 TIMING: 47144000 CPU: 81932.3, 0.00976458/step Wall: 81932.3, 0.00976458/step, 7.74656 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47144000 1930.9230 10389.0259 6903.5406 100.4088 -81434.3031 412.6951 0.0000 0.0000 24350.2470 -37347.4626 309.4461 -61697.7095 -37162.9826 309.9868 -9.8515 2.1723 349953.0229 1.4362 0.2899 PRESSURE: 47144500 -171.726 81.2758 36.5002 81.2758 -715.471 -59.889 36.5002 -59.889 121.454 GPRESSURE: 47144500 -132.367 117.678 26.2959 -15.8701 -606.8 -63.9098 35.0585 -145.108 41.6001 PRESSAVG: 47144500 7.15865 -26.6484 36.7532 -26.6484 -19.456 -26.1156 36.7532 -26.1156 -2.22218 GPRESSAVG: 47144500 8.59843 -23.6094 35.5776 -26.9481 -19.2814 -26.2762 36.4837 -25.6375 -3.6228 TIMING: 47144500 CPU: 81937.2, 0.00979522/step Wall: 81937.2, 0.00979522/step, 7.76951 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47144500 1885.1716 10486.2661 6949.4370 81.8930 -81823.9871 606.4985 0.0000 0.0000 24442.8774 -37371.8434 310.6233 -61814.7208 -37189.2466 308.8168 -255.2476 -232.5222 349830.9158 -4.8399 -4.7686 LDB: ============= START OF LOAD BALANCING ============== 81943.3 LDB: ============== END OF LOAD BALANCING =============== 81943.3 LDB: =============== DONE WITH MIGRATION ================ 81943.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81943.7 LDB: Largest compute 2755 load 0.040838 is 12.4% of average load 0.329484 LDB: Average compute 0.012506 is 3.8% of average load 0.329484 LDB: TIME 81943.7 LOAD: AVG 0.329484 MAX 0.355045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81943.7 LOAD: AVG 0.329484 MAX 0.355045 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81943.7 LOAD: AVG 0.329484 MAX 0.348973 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81943.7 LDB: =============== DONE WITH MIGRATION ================ 81943.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47145000 WRITING COORDINATES TO RESTART FILE AT STEP 47145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47145000 -167.103 248.621 -125.224 248.621 310.907 -171.203 -125.224 -171.203 -702.384 GPRESSURE: 47145000 -65.8167 49.8013 31.1121 66.8312 314.479 -89.773 -101.684 110.396 -759.055 PRESSAVG: 47145000 -7.27566 -35.0091 -25.7902 -35.0091 -40.5527 71.8201 -25.7902 71.8201 -8.62406 GPRESSAVG: 47145000 -9.0908 -36.8501 -24.2116 -36.0809 -40.8055 71.4487 -25.5038 70.9172 -9.01547 TIMING: 47145000 CPU: 81942.1, 0.00985826/step Wall: 81942.1, 0.00985826/step, 7.81815 hours remaining, 3951.871094 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: 47145000 1925.9815 10333.3076 6933.6927 90.2818 -81348.1376 483.0955 0.0000 0.0000 24337.5558 -37244.2227 309.2848 -61581.7785 -37077.2970 309.6874 -186.1935 -170.1310 349823.3076 -18.8175 -19.6373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47145000 PRESSURE: 47145500 55.0316 -117.825 84.4547 -117.825 -273.949 87.0861 84.4547 87.0861 -192.515 GPRESSURE: 47145500 81.7948 182.707 -35.7899 -233.825 -174.081 121.126 139.212 -44.8099 -204.202 PRESSAVG: 47145500 -42.0198 -39.9165 -54.5421 -39.9165 -8.75387 76.4009 -54.5421 76.4009 -2.21047 GPRESSAVG: 47145500 -41.6321 -39.9907 -56.2983 -39.7858 -8.44795 74.0307 -53.8368 76.8532 -2.09155 TIMING: 47145500 CPU: 81947, 0.00979119/step Wall: 81947, 0.00979119/step, 7.7636 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47145500 1907.5103 10448.0866 6969.4118 90.5037 -81514.1485 616.1627 0.0000 0.0000 24161.5267 -37320.9467 307.0478 -61482.4734 -37146.7623 309.3330 -137.1441 -98.8294 350395.6884 -17.6614 -17.3905 PRESSURE: 47146000 295.191 -84.8764 311.722 -84.8764 -134.671 363.072 311.722 363.072 493.23 GPRESSURE: 47146000 232.255 22.2419 269.145 -135.98 -49.9448 182.5 415.692 159.765 478.986 PRESSAVG: 47146000 1.96632 -16.6013 -19.0261 -16.6013 71.4883 -24.266 -19.0261 -24.266 -7.08357 GPRESSAVG: 47146000 1.48504 -17.109 -19.9711 -16.4413 70.0616 -24.7543 -19.8377 -25.3395 -5.20168 TIMING: 47146000 CPU: 81951.9, 0.00974097/step Wall: 81951.9, 0.00974097/step, 7.72242 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47146000 1898.0292 10441.0865 6943.9082 79.3825 -81703.8197 653.6766 0.0000 0.0000 24103.7279 -37584.0089 306.3133 -61687.7367 -37407.8059 308.5404 217.9166 220.4322 349733.4875 22.1237 22.1150 PRESSURE: 47146500 342.488 -69.1821 147.022 -69.1821 -567.986 182.076 147.022 182.076 13.7252 GPRESSURE: 47146500 338.114 -49.8396 134.931 103.513 -524.448 158.217 228.245 361.703 52.4281 PRESSAVG: 47146500 -12.4576 -38.1427 22.9219 -38.1427 -4.69818 35.5334 22.9219 35.5334 -0.155693 GPRESSAVG: 47146500 -11.3863 -38.8582 23.5612 -38.4897 -3.39989 35.0467 23.1899 38.3018 -0.73289 TIMING: 47146500 CPU: 81956.7, 0.00969264/step Wall: 81956.7, 0.00969264/step, 7.68277 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47146500 1866.0163 10357.1073 6870.6222 88.8972 -81650.9067 545.6433 0.0000 0.0000 24422.0276 -37500.5927 310.3583 -61922.6204 -37322.6061 308.0578 -70.5911 -44.6354 349159.4108 -5.7705 -5.1730 LDB: ============= START OF LOAD BALANCING ============== 81958.9 LDB: ============== END OF LOAD BALANCING =============== 81958.9 LDB: =============== DONE WITH MIGRATION ================ 81958.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81959.3 LDB: Largest compute 2759 load 0.042663 is 12.9% of average load 0.330970 LDB: Average compute 0.012525 is 3.8% of average load 0.330970 LDB: TIME 81959.3 LOAD: AVG 0.33097 MAX 0.355233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81959.3 LOAD: AVG 0.33097 MAX 0.355233 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81959.3 LOAD: AVG 0.33097 MAX 0.35057 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81959.3 LDB: =============== DONE WITH MIGRATION ================ 81959.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47147000 647.002 77.1075 188.422 77.1075 593.677 98.396 188.422 98.396 869.74 GPRESSURE: 47147000 631.589 -167.466 93.2674 58.446 738.772 19.5792 90.7072 105.477 859.579 PRESSAVG: 47147000 7.01171 -14.939 4.31244 -14.939 -12.462 20.8999 4.31244 20.8999 -5.93961 GPRESSAVG: 47147000 7.86367 -13.307 5.70334 -13.5992 -12.1151 21.0958 2.26451 19.9677 -4.72067 TIMING: 47147000 CPU: 81961.6, 0.00972949/step Wall: 81961.6, 0.00972949/step, 7.71062 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47147000 1843.7012 10428.4159 6849.2929 105.1553 -81634.6788 701.9660 0.0000 0.0000 24466.8317 -37239.3158 310.9277 -61706.1475 -37057.4338 309.1550 703.4730 743.3133 348368.9932 -3.7966 -2.9907 PRESSURE: 47147500 154.25 155.778 264.822 155.778 -95.8072 -205.206 264.822 -205.206 233.413 GPRESSURE: 47147500 260.981 26.251 330.032 -47.9414 -186.38 -68.7199 105.686 -184.402 208.564 PRESSAVG: 47147500 36.4252 -37.7124 -62.7799 -37.7124 33.0556 -29.126 -62.7799 -29.126 22.7501 GPRESSAVG: 47147500 35.117 -39.6617 -63.6848 -38.0488 33.542 -28.5966 -63.2009 -26.0385 21.9857 TIMING: 47147500 CPU: 81966.5, 0.00974444/step Wall: 81966.5, 0.00974444/step, 7.72111 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47147500 1874.2105 10408.9635 6843.8337 92.4045 -81703.0417 809.6017 0.0000 0.0000 24544.1335 -37129.8942 311.9100 -61674.0277 -36948.9699 310.2651 97.2852 94.3882 350582.4785 30.7436 30.2149 PRESSURE: 47148000 465.071 -0.2225 166.29 -0.2225 853.917 25.6245 166.29 25.6245 -77.069 GPRESSURE: 47148000 437.385 33.7055 213.808 41.211 882.976 177.732 89.4662 -7.24996 -32.727 PRESSAVG: 47148000 28.5104 -12.8735 -59.9755 -12.8735 -54.1823 -34.5584 -59.9755 -34.5584 7.29479 GPRESSAVG: 47148000 28.2094 -12.8518 -59.2088 -11.7713 -54.3783 -37.2432 -60.276 -36.6126 7.98486 TIMING: 47148000 CPU: 81971.3, 0.00971734/step Wall: 81971.3, 0.00971734/step, 7.69829 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47148000 1892.1071 10441.1988 6902.8974 91.7877 -81742.2714 790.6962 0.0000 0.0000 24581.8497 -37041.7345 312.3893 -61623.5842 -36857.8071 310.1654 413.9732 429.2115 350252.8575 -6.1257 -6.0614 LDB: ============= START OF LOAD BALANCING ============== 81974.5 LDB: ============== END OF LOAD BALANCING =============== 81974.5 LDB: =============== DONE WITH MIGRATION ================ 81974.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81974.9 LDB: Largest compute 716 load 0.041668 is 12.7% of average load 0.329237 LDB: Average compute 0.012504 is 3.8% of average load 0.329237 LDB: TIME 81974.9 LOAD: AVG 0.329237 MAX 0.352313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81974.9 LOAD: AVG 0.329237 MAX 0.352313 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81974.9 LOAD: AVG 0.329237 MAX 0.348797 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81974.9 LDB: =============== DONE WITH MIGRATION ================ 81974.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47148500 -50.3004 116.321 -490.629 116.321 -257.004 34.4729 -490.629 34.4729 391.819 GPRESSURE: 47148500 -15.5553 -68.9687 -511.189 150.462 -138.237 74.1921 -544.9 -18.0025 363.828 PRESSAVG: 47148500 49.952 8.34195 -16.2843 8.34195 -45.3637 62.404 -16.2843 62.404 4.53686 GPRESSAVG: 47148500 49.4077 7.71525 -17.4504 8.99864 -43.8423 61.6739 -13.6494 61.0209 5.67478 TIMING: 47148500 CPU: 81976.2, 0.00978967/step Wall: 81976.2, 0.00978967/step, 7.75424 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47148500 1896.2511 10424.4062 6949.2430 90.9745 -81315.6909 480.4821 0.0000 0.0000 24373.1318 -37101.2021 309.7369 -61474.3339 -36926.1811 310.7819 28.1715 70.0119 349246.8549 3.0417 3.7467 PRESSURE: 47149000 -198.62 -197.934 377.052 -197.934 -262.248 -62.6161 377.052 -62.6161 384.786 GPRESSURE: 47149000 -297.783 -357.967 358.338 -153.699 -112.025 -87.6434 487.534 -122.949 378.764 PRESSAVG: 47149000 -4.7314 -35.4016 9.2532 -35.4016 -7.18112 5.52565 9.2532 5.52565 -4.75903 GPRESSAVG: 47149000 -2.71976 -34.4475 8.52091 -35.1317 -7.48501 6.70608 8.66053 5.25328 -4.51861 TIMING: 47149000 CPU: 81981.1, 0.00978595/step Wall: 81981.1, 0.00978595/step, 7.74993 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47149000 1798.7446 10467.4477 6928.6923 106.4720 -81067.3663 498.6167 0.0000 0.0000 24459.6818 -36807.7112 310.8368 -61267.3930 -36632.5267 311.3927 -25.3605 -10.3478 350811.1652 -5.5572 -4.9078 PRESSURE: 47149500 160.443 163.252 35.3661 163.252 -104.617 140.591 35.3661 140.591 -31.4936 GPRESSURE: 47149500 122.36 120.319 -28.4086 246.073 -215.852 157.246 31.3377 101.045 128.619 PRESSAVG: 47149500 26.5685 -41.7214 61.215 -41.7214 -45.8206 29.4927 61.215 29.4927 1.00137 GPRESSAVG: 47149500 26.1131 -39.3761 59.8447 -40.7031 -45.8583 29.7269 59.2552 30.9156 1.23222 TIMING: 47149500 CPU: 81986, 0.00974461/step Wall: 81986, 0.00974461/step, 7.71583 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47149500 1875.4896 10483.2416 6906.8959 95.5269 -81160.5638 464.9111 0.0000 0.0000 24545.2214 -36789.2773 311.9239 -61334.4987 -36604.9956 312.6661 8.1108 11.7089 349527.8206 -6.0836 -6.1710 LDB: ============= START OF LOAD BALANCING ============== 81990.1 LDB: ============== END OF LOAD BALANCING =============== 81990.1 LDB: =============== DONE WITH MIGRATION ================ 81990.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81990.5 LDB: Largest compute 2522 load 0.042979 is 13.0% of average load 0.330149 LDB: Average compute 0.012479 is 3.8% of average load 0.330149 LDB: TIME 81990.5 LOAD: AVG 0.330149 MAX 0.361509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 81990.5 LOAD: AVG 0.330149 MAX 0.361509 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 81990.5 LOAD: AVG 0.330149 MAX 0.349259 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 81990.5 LDB: =============== DONE WITH MIGRATION ================ 81990.5 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 -291.016 -97.9868 47.1841 -97.9868 382.562 117.286 47.1841 117.286 297.209 GPRESSURE: 47150000 -213.201 -209.241 94.8466 -132.459 480.34 103.835 67.4674 297.502 200.711 PRESSAVG: 47150000 82.1624 37.7962 48.2364 37.7962 -67.7644 -2.44984 48.2364 -2.44984 -14.4384 GPRESSAVG: 47150000 80.4744 35.1781 49.5212 38.1398 -68.8807 0.174155 49.023 -2.1242 -15.5386 TIMING: 47150000 CPU: 81990.9, 0.0098045/step Wall: 81990.9, 0.0098045/step, 7.76189 hours remaining, 3951.871094 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: 47150000 1910.2382 10335.4278 6949.7482 100.6207 -81647.5514 737.7354 0.0000 0.0000 24350.5601 -37263.2209 309.4501 -61613.7810 -37090.3887 310.3304 129.5849 155.9496 350069.7036 -0.0135 -1.3149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47150000 PRESSURE: 47150500 -221.745 51.4396 -254.004 51.4396 182.608 149.423 -254.004 149.423 41.0419 GPRESSURE: 47150500 -73.8607 -34.3596 -162.292 -10.6944 210.991 121.527 -403.424 66.8787 -76.9074 PRESSAVG: 47150500 83.5743 -56.0483 -10.1354 -56.0483 -34.3473 -36.9499 -10.1354 -36.9499 6.38768 GPRESSAVG: 47150500 83.4172 -52.6504 -13.4645 -58.452 -34.3935 -37.9953 -9.65085 -38.1081 8.46972 TIMING: 47150500 CPU: 81995.8, 0.00975936/step Wall: 81995.8, 0.00975936/step, 7.7248 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47150500 1877.1424 10346.2932 6908.4972 81.9631 -81446.2287 526.4938 0.0000 0.0000 24321.5213 -37384.3177 309.0811 -61705.8390 -37205.3161 309.1793 0.6351 20.0741 350030.5089 18.5382 19.1645 PRESSURE: 47151000 -29.6944 34.3803 12.9016 34.3803 157.064 -377.84 12.9016 -377.84 65.8991 GPRESSURE: 47151000 18.661 133.573 -18.2796 66.5161 195.383 -399.272 -273.925 -273.014 79.1285 PRESSAVG: 47151000 -20.2625 -2.14403 -0.724789 -2.14403 2.57578 -54.766 -0.724789 -54.766 20.7251 GPRESSAVG: 47151000 -19.5986 -3.1309 -0.119267 -2.84584 2.30884 -53.7039 -3.62299 -54.4544 20.5853 TIMING: 47151000 CPU: 82000.6, 0.00975171/step Wall: 82000.6, 0.00975171/step, 7.7174 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47151000 1905.0690 10219.7582 6879.8391 97.6766 -81525.5326 594.1517 0.0000 0.0000 24137.2285 -37691.8095 306.7390 -61829.0380 -37510.5746 308.0206 64.4229 97.7241 350902.2860 1.0128 1.0985 LDB: ============= START OF LOAD BALANCING ============== 82005.8 LDB: ============== END OF LOAD BALANCING =============== 82005.8 LDB: =============== DONE WITH MIGRATION ================ 82005.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82006.1 LDB: Largest compute 2515 load 0.043727 is 13.2% of average load 0.330020 LDB: Average compute 0.012485 is 3.8% of average load 0.330020 LDB: TIME 82006.1 LOAD: AVG 0.33002 MAX 0.350709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82006.2 LOAD: AVG 0.33002 MAX 0.350709 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82006.2 LOAD: AVG 0.33002 MAX 0.348917 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82006.2 LDB: =============== DONE WITH MIGRATION ================ 82006.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47151500 616.264 265.841 454.334 265.841 755.087 -72.4187 454.334 -72.4187 58.9854 GPRESSURE: 47151500 718.151 251.554 395.612 298.736 748.607 -55.6316 237.391 -77.9936 20.4315 PRESSAVG: 47151500 26.0832 -9.62781 -9.29852 -9.62781 -46.8081 -24.9922 -9.29852 -24.9922 25.6049 GPRESSAVG: 47151500 26.3686 -11.1577 -9.51282 -8.72132 -48.8622 -24.3544 -8.47509 -26.6381 24.1327 TIMING: 47151500 CPU: 82005.5, 0.00975865/step Wall: 82005.5, 0.00975865/step, 7.72153 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47151500 1930.5926 10380.4939 6908.2390 96.0840 -81678.8020 923.1513 0.0000 0.0000 24316.5840 -37123.6571 309.0183 -61440.2411 -36950.3105 308.8671 476.7790 495.7298 349282.5976 1.6267 0.5464 PRESSURE: 47152000 165.377 -87.8928 -235.442 -87.8928 -109.372 -21.7693 -235.442 -21.7693 358.641 GPRESSURE: 47152000 61.7399 -197.536 -254.85 -3.49829 -88.2093 -35.3865 -147.945 162.569 495.358 PRESSAVG: 47152000 36.0363 22.7846 45.1483 22.7846 -20.6333 -19.0161 45.1483 -19.0161 13.1229 GPRESSAVG: 47152000 36.0306 24.2508 46.5791 20.5839 -21.7096 -18.1523 46.0572 -17.6769 12.7083 TIMING: 47152000 CPU: 82010.4, 0.00971188/step Wall: 82010.4, 0.00971188/step, 7.68318 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47152000 1888.5343 10466.0912 6919.6976 85.7098 -81333.9052 607.4853 0.0000 0.0000 24498.9922 -36867.3947 311.3364 -61366.3869 -36689.0676 310.8597 138.2152 156.2962 351010.1064 9.5086 9.0098 PRESSURE: 47152500 -26.5862 -433.706 -37.5363 -433.706 -581.088 -246.242 -37.5363 -246.242 -247.391 GPRESSURE: 47152500 -28.626 -371.086 -98.1291 -439.862 -558.916 -346.688 41.8653 -123.584 -226.891 PRESSAVG: 47152500 16.9298 -13.3319 83.36 -13.3319 -37.0301 11.242 83.36 11.242 15.6615 GPRESSAVG: 47152500 18.0484 -13.7983 82.7763 -12.8763 -35.3093 10.1378 83.9113 12.6069 14.0243 TIMING: 47152500 CPU: 82015.3, 0.00976309/step Wall: 82015.3, 0.00976309/step, 7.72234 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47152500 1913.8312 10541.9934 6943.1685 91.5718 -81194.4483 376.6536 0.0000 0.0000 24376.5346 -36950.6952 309.7802 -61327.2298 -36768.6890 311.2506 -285.0217 -271.4778 350735.7951 -1.4796 -1.0789 LDB: ============= START OF LOAD BALANCING ============== 82021.4 LDB: ============== END OF LOAD BALANCING =============== 82021.4 LDB: =============== DONE WITH MIGRATION ================ 82021.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82021.8 LDB: Largest compute 2528 load 0.045077 is 13.6% of average load 0.331019 LDB: Average compute 0.012490 is 3.8% of average load 0.331019 LDB: TIME 82021.8 LOAD: AVG 0.331019 MAX 0.365046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82021.8 LOAD: AVG 0.331019 MAX 0.365046 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82021.8 LOAD: AVG 0.331019 MAX 0.350712 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82021.8 LDB: =============== DONE WITH MIGRATION ================ 82021.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47153000 195.658 -103.473 -104.586 -103.473 13.8613 340.504 -104.586 340.504 -146.95 GPRESSURE: 47153000 260.753 33.2347 -125.642 -270.343 52.136 378.583 -103.344 158.961 -164.258 PRESSAVG: 47153000 30.8039 -51.9511 48.1061 -51.9511 5.10084 3.87955 48.1061 3.87955 13.0504 GPRESSAVG: 47153000 29.2448 -51.725 49.6756 -51.5404 6.12529 4.88128 46.4731 2.85911 13.1434 TIMING: 47153000 CPU: 82020.2, 0.00981789/step Wall: 82020.2, 0.00981789/step, 7.76431 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47153000 1981.9134 10421.6519 6943.3020 90.2479 -81244.4878 516.6471 0.0000 0.0000 24389.4949 -36901.2306 309.9449 -61290.7255 -36737.9413 310.3497 20.8564 49.5437 348843.1007 16.3184 16.1712 PRESSURE: 47153500 -18.0387 289.259 280.575 289.259 189.579 -61.2893 280.575 -61.2893 -251.88 GPRESSURE: 47153500 58.5507 248.104 310.847 275.979 261.489 -108.698 263.146 -6.43513 -282.871 PRESSAVG: 47153500 80.4232 -3.00917 25.9369 -3.00917 5.14967 30.1873 25.9369 30.1873 -6.70902 GPRESSAVG: 47153500 77.8808 -4.2218 26.1951 -1.75967 2.95429 29.7012 26.0895 30.5725 -4.52391 TIMING: 47153500 CPU: 82025.1, 0.0097812/step Wall: 82025.1, 0.0097812/step, 7.73394 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47153500 1857.8295 10378.1737 6892.7888 97.9815 -81171.1599 424.5670 0.0000 0.0000 24464.4708 -37055.3487 310.8977 -61519.8194 -36875.1172 310.6452 -26.7796 12.3897 349437.1585 26.2879 25.4371 PRESSURE: 47154000 -333.69 -179.372 -225.477 -179.372 -334.838 269.657 -225.477 269.657 -557.478 GPRESSURE: 47154000 -252.571 -111.888 -269.35 -259.351 -261.837 62.2103 -148.438 209.462 -591.831 PRESSAVG: 47154000 41.5731 -51.5885 9.0383 -51.5885 -34.3108 -22.9836 9.0383 -22.9836 36.9549 GPRESSAVG: 47154000 41.4447 -52.1011 9.09277 -51.3954 -34.8402 -23.5498 8.4917 -22.475 36.2215 TIMING: 47154000 CPU: 82029.9, 0.00974093/step Wall: 82029.9, 0.00974093/step, 7.70074 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47154000 1951.7149 10381.4530 6927.7447 90.1203 -81465.5981 597.2606 0.0000 0.0000 24315.0599 -37202.2446 308.9989 -61517.3045 -37023.5158 309.8448 -408.6688 -368.7462 349375.2855 14.7391 14.2753 PRESSURE: 47154500 -190.33 3.32903 123.715 3.32903 276.802 87.1473 123.715 87.1473 45.8942 GPRESSURE: 47154500 -194.371 179.766 101.437 -48.7902 167.644 152.277 104.333 187.653 168.448 PRESSAVG: 47154500 3.70116 -13.3239 49.3881 -13.3239 14.893 -10.1184 49.3881 -10.1184 -10.4517 GPRESSAVG: 47154500 3.08996 -11.899 49.9379 -13.0935 13.5914 -9.70058 50.2687 -8.36102 -10.8113 TIMING: 47154500 CPU: 82034.8, 0.00969831/step Wall: 82034.8, 0.00969831/step, 7.66571 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47154500 1909.9246 10555.3744 6891.6819 78.6919 -81634.0439 645.8755 0.0000 0.0000 24276.6880 -37275.8075 308.5113 -61552.4955 -37088.5760 309.3480 44.1222 47.2402 350403.6772 2.7141 1.9567 LDB: ============= START OF LOAD BALANCING ============== 82037 LDB: ============== END OF LOAD BALANCING =============== 82037 LDB: =============== DONE WITH MIGRATION ================ 82037 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82037.3 LDB: Largest compute 2528 load 0.044426 is 13.4% of average load 0.330961 LDB: Average compute 0.012456 is 3.8% of average load 0.330961 LDB: TIME 82037.4 LOAD: AVG 0.330961 MAX 0.352307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82037.4 LOAD: AVG 0.330961 MAX 0.352307 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82037.4 LOAD: AVG 0.330961 MAX 0.350099 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82037.4 LDB: =============== DONE WITH MIGRATION ================ 82037.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47155000 WRITING COORDINATES TO RESTART FILE AT STEP 47155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47155000 79.9449 -242.946 165.516 -242.946 190.493 209.967 165.516 209.967 -268.708 GPRESSURE: 47155000 10.8224 -374.98 1.14825 -358.223 240.114 141.722 118.8 -158.594 -245.909 PRESSAVG: 47155000 -40.0918 17.9608 51.8439 17.9608 38.0081 17.7765 51.8439 17.7765 29.8128 GPRESSAVG: 47155000 -39.9998 17.4616 52.8989 17.9021 36.5597 19.5436 50.0946 15.2192 28.7768 TIMING: 47155000 CPU: 82039.7, 0.00979604/step Wall: 82039.7, 0.00979604/step, 7.7416 hours remaining, 3951.871094 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: 47155000 1917.6818 10490.5197 6951.5956 84.9799 -81735.5943 559.2435 0.0000 0.0000 24190.5998 -37540.9739 307.4173 -61731.5738 -37372.4550 308.7345 0.5766 1.6758 349440.2803 9.2430 8.4455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47155000 PRESSURE: 47155500 895.389 -303.87 -55.8272 -303.87 704.515 -29.6637 -55.8272 -29.6637 -283.1 GPRESSURE: 47155500 994.954 -224.709 157.423 -180.457 684.71 -88.539 -137.673 -150.614 -277.128 PRESSAVG: 47155500 -24.6899 -3.37673 39.9602 -3.37673 57.0052 43.8633 39.9602 43.8633 -6.6269 GPRESSAVG: 47155500 -23.4477 -4.5297 40.7731 -4.79932 56.3357 44.4017 42.7152 43.6568 -6.23464 TIMING: 47155500 CPU: 82044.5, 0.00972516/step Wall: 82044.5, 0.00972516/step, 7.68423 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47155500 1872.5695 10538.9544 6935.2703 86.9837 -81837.8866 820.6487 0.0000 0.0000 24166.6246 -37416.8354 307.1126 -61583.4600 -37242.0116 308.9793 438.9344 467.5120 348944.2515 8.5628 8.8845 PRESSURE: 47156000 77.5571 -346.6 174.832 -346.6 -226.8 74.5848 174.832 74.5848 -335.774 GPRESSURE: 47156000 -60.4336 -268.336 237.647 -486.665 -121.675 28.4139 237.62 -103.187 -190.626 PRESSAVG: 47156000 -32.0785 -35.5986 6.41119 -35.5986 27.336 36.6497 6.41119 36.6497 4.82881 GPRESSAVG: 47156000 -31.8843 -34.9251 5.86659 -37.1834 27.5908 38.4241 6.51056 35.1753 4.63312 TIMING: 47156000 CPU: 82049.4, 0.00973931/step Wall: 82049.4, 0.00973931/step, 7.69405 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47156000 1903.5171 10441.4233 6937.1945 92.7074 -81573.1755 525.3147 0.0000 0.0000 24371.8706 -37301.1479 309.7209 -61673.0185 -37121.6698 309.5237 -161.6723 -124.2446 348742.8203 0.0288 0.1132 LDB: ============= START OF LOAD BALANCING ============== 82052.6 LDB: ============== END OF LOAD BALANCING =============== 82052.6 LDB: =============== DONE WITH MIGRATION ================ 82052.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82053 LDB: Largest compute 2503 load 0.043829 is 13.1% of average load 0.333311 LDB: Average compute 0.012534 is 3.8% of average load 0.333311 LDB: TIME 82053 LOAD: AVG 0.333311 MAX 0.353253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82053 LOAD: AVG 0.333311 MAX 0.353253 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82053 LOAD: AVG 0.333311 MAX 0.352597 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82053 LDB: =============== DONE WITH MIGRATION ================ 82053 Info: useSync: 1 useProxySync: 0 PRESSURE: 47156500 295.109 -292.245 131.065 -292.245 334.79 -323.241 131.065 -323.241 185.12 GPRESSURE: 47156500 352.439 -334.422 304.772 -207.184 369.057 -233.821 -85.7869 -225.791 164.012 PRESSAVG: 47156500 -49.5023 -4.1214 32.7316 -4.1214 36.2458 -3.34752 32.7316 -3.34752 37.8782 GPRESSAVG: 47156500 -50.7511 -3.25748 32.2759 -4.24192 34.4038 -4.01837 32.3427 -0.687883 39.0912 TIMING: 47156500 CPU: 82054.3, 0.00982154/step Wall: 82054.3, 0.00982154/step, 7.75765 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47156500 1854.0896 10389.6737 6949.5628 93.7577 -81623.6384 604.4072 0.0000 0.0000 24484.0043 -37248.1431 311.1459 -61732.1474 -37068.8283 310.1375 271.6727 295.1697 349216.4258 8.2072 7.5813 PRESSURE: 47157000 -162.658 -39.6198 -203.031 -39.6198 527.756 -18.9212 -203.031 -18.9212 -37.6818 GPRESSURE: 47157000 -179.051 -7.0089 -171.562 21.3734 532.399 68.1635 -234.211 63.1352 41.9651 PRESSAVG: 47157000 -35.0255 -81.8304 13.7888 -81.8304 36.3333 59.6584 13.7888 59.6584 -7.56723 GPRESSAVG: 47157000 -36.2033 -83.3631 15.4946 -79.6845 36.2457 59.6514 15.8066 58.0086 -6.04538 TIMING: 47157000 CPU: 82059.2, 0.00971111/step Wall: 82059.2, 0.00971111/step, 7.66908 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47157000 1860.6589 10260.9966 6907.5260 107.5606 -81382.7668 598.2862 0.0000 0.0000 24481.6546 -37166.0838 311.1161 -61647.7384 -36978.3602 309.8223 109.1387 131.7710 349163.0681 -2.0865 -2.0010 PRESSURE: 47157500 -314.751 -101.57 -111.815 -101.57 158.511 24.287 -111.815 24.287 -100.329 GPRESSURE: 47157500 -241.126 -9.59704 -220.279 -251.113 87.8342 -11.6706 -230.776 103.421 -78.8785 PRESSAVG: 47157500 30.9704 -43.2429 2.60466 -43.2429 40.0037 45.7106 2.60466 45.7106 -19.654 GPRESSAVG: 47157500 29.8932 -42.0614 2.25677 -42.6547 39.7847 44.9578 3.4222 46.3554 -19.5609 TIMING: 47157500 CPU: 82064.1, 0.00980537/step Wall: 82064.1, 0.00980537/step, 7.74216 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47157500 1889.6247 10334.9065 6869.1440 85.3363 -81423.5668 550.7498 0.0000 0.0000 24493.5018 -37200.3036 311.2666 -61693.8055 -37019.9906 309.9747 -85.5230 -77.3901 348493.5711 17.1067 16.7057 LDB: ============= START OF LOAD BALANCING ============== 82068.2 LDB: ============== END OF LOAD BALANCING =============== 82068.2 LDB: =============== DONE WITH MIGRATION ================ 82068.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82068.6 LDB: Largest compute 2528 load 0.042144 is 12.8% of average load 0.330450 LDB: Average compute 0.012480 is 3.8% of average load 0.330450 LDB: TIME 82068.6 LOAD: AVG 0.33045 MAX 0.350247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82068.6 LOAD: AVG 0.33045 MAX 0.350247 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82068.6 LOAD: AVG 0.33045 MAX 0.349553 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82068.6 LDB: =============== DONE WITH MIGRATION ================ 82068.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47158000 232.095 -66.0538 329.831 -66.0538 -78.3128 31.4082 329.831 31.4082 -83.4663 GPRESSURE: 47158000 404.144 -36.5909 353.323 -124.117 -188.451 133.875 160.722 170.817 -91.0753 PRESSAVG: 47158000 30.4563 -63.1798 -5.42263 -63.1798 2.43802 -3.37216 -5.42263 -3.37216 -9.21123 GPRESSAVG: 47158000 31.1515 -62.017 -6.20758 -64.1911 1.8823 -1.81052 -7.06916 -3.29198 -9.5282 TIMING: 47158000 CPU: 82069, 0.00977411/step Wall: 82069, 0.00977411/step, 7.71612 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47158000 1879.4026 10439.4146 6937.6859 93.0428 -81528.6522 624.6534 0.0000 0.0000 24279.7009 -37274.7519 308.5496 -61554.4528 -37097.0151 309.7796 23.4386 41.5392 349416.1895 7.8944 7.8352 PRESSURE: 47158500 111.627 -5.08278 87.2914 -5.08278 295.273 -192.388 87.2914 -192.388 320.631 GPRESSURE: 47158500 99.9589 26.6359 40.2036 170.625 369.976 -40.9586 52.7091 59.2537 311.914 PRESSAVG: 47158500 -24.8876 9.16573 -30.193 9.16573 30.8054 -1.52034 -30.193 -1.52034 -27.1708 GPRESSAVG: 47158500 -25.4772 9.80937 -30.107 7.88562 30.0143 -1.04044 -30.7403 -1.97924 -27.0414 TIMING: 47158500 CPU: 82073.8, 0.00975868/step Wall: 82073.8, 0.00975868/step, 7.70258 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47158500 1844.1720 10377.9890 6964.3688 110.9835 -81659.6602 756.7171 0.0000 0.0000 24404.4393 -37200.9905 310.1348 -61605.4298 -37017.8559 309.5159 242.5102 260.6162 348836.9958 -7.0843 -7.5014 PRESSURE: 47159000 32.534 -193.532 93.8307 -193.532 630.116 -105.232 93.8307 -105.232 4.90153 GPRESSURE: 47159000 33.3456 -278.677 143.869 -147.28 520.718 -189.882 60.5158 11.5618 178.425 PRESSAVG: 47159000 -30.4281 -9.96485 41.3256 -9.96485 75.3784 26.3027 41.3256 26.3027 -3.75184 GPRESSAVG: 47159000 -27.2988 -9.20911 41.4858 -10.0029 74.6378 23.7374 40.7605 25.2309 -2.5553 TIMING: 47159000 CPU: 82078.7, 0.00969099/step Wall: 82078.7, 0.00969099/step, 7.64781 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47159000 1940.2278 10431.1730 6918.6786 99.9547 -81652.9601 745.6806 0.0000 0.0000 24426.9625 -37090.2829 310.4210 -61517.2454 -36913.1143 310.0581 222.5171 244.1629 348917.3811 13.7328 14.9279 LDB: ============= START OF LOAD BALANCING ============== 82083.8 LDB: ============== END OF LOAD BALANCING =============== 82083.8 LDB: =============== DONE WITH MIGRATION ================ 82083.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82084.2 LDB: Largest compute 2528 load 0.042748 is 12.9% of average load 0.331212 LDB: Average compute 0.012479 is 3.8% of average load 0.331212 LDB: TIME 82084.2 LOAD: AVG 0.331212 MAX 0.357149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82084.2 LOAD: AVG 0.331212 MAX 0.357149 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82084.2 LOAD: AVG 0.331212 MAX 0.350458 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82084.2 LDB: =============== DONE WITH MIGRATION ================ 82084.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47159500 207.068 362.596 118.896 362.596 -308.096 -255.558 118.896 -255.558 3.86613 GPRESSURE: 47159500 195.045 291.089 181.342 168.353 -223.095 -266.791 21.6537 -194.456 17.7746 PRESSAVG: 47159500 -38.7666 -26.2757 4.99341 -26.2757 22.4235 -34.6422 4.99341 -34.6422 -10.1855 GPRESSAVG: 47159500 -38.9637 -26.1979 5.27769 -24.6856 22.0605 -32.0718 5.28729 -35.5783 -10.151 TIMING: 47159500 CPU: 82083.6, 0.00975855/step Wall: 82083.6, 0.00975856/step, 7.69977 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47159500 1925.0865 10424.7403 6888.3079 90.8840 -81490.8685 367.1391 0.0000 0.0000 24320.3002 -37474.4104 309.0655 -61794.7107 -37303.1297 309.6111 -32.3873 -3.4251 348910.2823 -8.8429 -9.0181 WRITING COORDINATES TO DCD FILE AT STEP 47160000 WRITING COORDINATES TO RESTART FILE AT STEP 47160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47160000 507.035 157.139 -188.402 157.139 -253.942 -227.638 -188.402 -227.638 -148.556 GPRESSURE: 47160000 335.087 137.75 -185.659 218.806 -144.242 -316.722 -230.625 -255.845 -7.07771 PRESSAVG: 47160000 -43.4054 31.5584 -14.9292 31.5584 29.9565 -28.1482 -14.9292 -28.1482 -15.326 GPRESSAVG: 47160000 -42.8135 31.8584 -14.2471 29.1475 30.4055 -26.5305 -15.3954 -29.8778 -17.1484 TIMING: 47160000 CPU: 82088.4, 0.00972807/step Wall: 82088.4, 0.00972807/step, 7.67437 hours remaining, 3951.871094 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: 47160000 1943.5538 10467.0863 6890.5078 86.7147 -81246.9574 581.5945 0.0000 0.0000 24242.7585 -37034.7419 308.0801 -61277.5004 -36854.2862 309.0640 34.8456 61.2555 350157.0934 -9.5916 -9.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47160000 PRESSURE: 47160500 -361.185 -344.763 -17.6737 -344.763 384.204 -225.907 -17.6737 -225.907 486.848 GPRESSURE: 47160500 -249.612 -213.106 117.526 -263.717 447.216 -176.703 16.7905 -153.719 382.29 PRESSAVG: 47160500 -46.6799 12.3167 -19.164 12.3167 29.7951 -52.5891 -19.164 -52.5891 -10.9191 GPRESSAVG: 47160500 -46.6742 13.4685 -19.0692 11.6341 29.8446 -53.7954 -18.3748 -53.9009 -11.2643 TIMING: 47160500 CPU: 82093.3, 0.00980897/step Wall: 82093.3, 0.00980897/step, 7.73682 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47160500 1857.2300 10593.3582 6911.1460 92.1184 -81521.1465 760.4871 0.0000 0.0000 24494.4359 -36812.3709 311.2785 -61306.8068 -36629.0646 311.3453 169.9557 193.2980 350215.4436 -9.2680 -9.3646 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 132 load 0.042795 is 12.9% of average load 0.331461 LDB: Average compute 0.012504 is 3.8% of average load 0.331461 LDB: TIME 82099.8 LOAD: AVG 0.331461 MAX 0.354244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82099.8 LOAD: AVG 0.331461 MAX 0.354244 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82099.8 LOAD: AVG 0.331461 MAX 0.35032 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82099.8 LDB: =============== DONE WITH MIGRATION ================ 82099.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47161000 247.48 114.199 -329.967 114.199 445.792 -36.593 -329.967 -36.593 734.933 GPRESSURE: 47161000 385.125 101.331 -280.246 -93.4407 397.945 57.8842 -207.342 -100.502 679.26 PRESSAVG: 47161000 80.1427 -28.5109 -9.95469 -28.5109 -65.1973 -82.9143 -9.95469 -82.9143 -20.7916 GPRESSAVG: 47161000 80.2607 -28.6972 -10.1522 -29.6583 -63.4066 -82.1547 -9.58842 -83.0363 -20.8354 TIMING: 47161000 CPU: 82098.2, 0.00970564/step Wall: 82098.2, 0.00970564/step, 7.65397 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47161000 1946.2375 10432.9085 6945.4629 80.8546 -81641.3633 630.9374 0.0000 0.0000 24611.7784 -36993.1840 312.7697 -61604.9624 -36812.8561 310.8355 476.0683 487.4435 349806.3868 -1.9487 -1.3271 PRESSURE: 47161500 708.465 146.73 -419.327 146.73 93.0794 206.421 -419.327 206.421 240.45 GPRESSURE: 47161500 536.899 209.102 -343.563 137.592 282.422 46.3789 -337.715 210.463 207.622 PRESSAVG: 47161500 11.5713 -6.81614 17.0241 -6.81614 9.62045 11.289 17.0241 11.289 14.4961 GPRESSAVG: 47161500 11.3453 -8.1708 15.8622 -4.26837 10.6106 9.56395 16.9188 11.4105 14.3399 TIMING: 47161500 CPU: 82103, 0.0097238/step Wall: 82103, 0.0097238/step, 7.66695 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47161500 1906.9559 10510.7900 6905.3721 80.6276 -81362.3979 531.5270 0.0000 0.0000 24432.5069 -36994.6185 310.4915 -61427.1254 -36821.4964 310.6610 347.3315 342.3144 349722.1279 11.8959 12.0986 PRESSURE: 47162000 41.3915 129.603 270.825 129.603 -341.892 -219.007 270.825 -219.007 -261.025 GPRESSURE: 47162000 9.04666 108.554 239.988 44.5259 -374.523 -263.899 309.85 -268.368 -188.48 PRESSAVG: 47162000 32.663 -77.2409 10.5086 -77.2409 -16.1893 -50.048 10.5087 -50.048 -0.888929 GPRESSAVG: 47162000 32.3808 -74.9114 8.93178 -77.7448 -14.9889 -50.9758 9.77849 -50.2582 -0.426508 TIMING: 47162000 CPU: 82107.9, 0.00971652/step Wall: 82107.9, 0.00971652/step, 7.65986 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47162000 1896.4407 10517.8271 6915.1864 95.8827 -81347.6043 439.4872 0.0000 0.0000 24268.8659 -37213.9143 308.4119 -61482.7802 -37040.8539 310.7810 -187.1752 -184.6521 350208.0689 5.1949 5.6551 PRESSURE: 47162500 108.672 -171.138 349.248 -171.138 -417.763 266.607 349.248 266.607 75.5387 GPRESSURE: 47162500 134.899 -298.96 210.18 -127.984 -425.273 234.724 164.935 289.821 122.334 PRESSAVG: 47162500 -36.1752 -50.2295 28.8141 -50.2295 -13.9172 -4.24395 28.8141 -4.24395 12.5642 GPRESSAVG: 47162500 -35.4434 -51.6003 28.4233 -49.2528 -12.6956 -4.61486 29.824 -4.18214 11.7968 TIMING: 47162500 CPU: 82112.8, 0.00973834/step Wall: 82112.8, 0.00973834/step, 7.67571 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47162500 1900.1660 10435.9913 6863.5259 98.1111 -81327.7011 504.5033 0.0000 0.0000 24266.0676 -37259.3359 308.3763 -61525.4035 -37086.2838 309.6027 -77.8508 -56.0133 349764.6419 -12.5094 -12.1141 LDB: ============= START OF LOAD BALANCING ============== 82115 LDB: ============== END OF LOAD BALANCING =============== 82115 LDB: =============== DONE WITH MIGRATION ================ 82115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82115.3 LDB: Largest compute 2754 load 0.042904 is 13.0% of average load 0.329431 LDB: Average compute 0.012510 is 3.8% of average load 0.329431 LDB: TIME 82115.3 LOAD: AVG 0.329431 MAX 0.351016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82115.4 LOAD: AVG 0.329431 MAX 0.351016 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82115.4 LOAD: AVG 0.329431 MAX 0.348508 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82115.4 LDB: =============== DONE WITH MIGRATION ================ 82115.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47163000 -2.82259 -156.602 -292.029 -156.602 -263.26 -48.154 -292.029 -48.154 -441.763 GPRESSURE: 47163000 -75.7501 -7.57723 -203.155 -0.892417 -118.049 -58.4871 -417.126 14.7627 -513.615 PRESSAVG: 47163000 -21.8295 6.64414 -28.3343 6.64414 13.7646 -23.8044 -28.3343 -23.8044 9.21855 GPRESSAVG: 47163000 -22.787 7.23532 -29.5477 6.53359 14.3548 -22.8076 -27.7757 -24.8228 7.75594 TIMING: 47163000 CPU: 82117.6, 0.00974883/step Wall: 82117.6, 0.00974883/step, 7.68262 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47163000 1955.3770 10350.9900 6896.5300 100.1805 -81135.6465 475.7489 0.0000 0.0000 24266.7525 -37090.0676 308.3850 -61356.8201 -36919.6366 309.0179 -235.9485 -235.8044 349682.9185 0.3845 -0.2254 PRESSURE: 47163500 -359.209 -16.3014 106.506 -16.3014 -52.0629 120.829 106.506 120.829 -308.734 GPRESSURE: 47163500 -305.835 20.3877 100.532 -6.68182 -51.0223 249.215 49.2125 229.222 -290.176 PRESSAVG: 47163500 -9.11398 -39.2536 -81.7357 -39.2536 17.2204 -78.5913 -81.7357 -78.5913 -3.0436 GPRESSAVG: 47163500 -10.3105 -40.7966 -80.754 -38.8012 18.0769 -77.3587 -80.7135 -78.7135 -2.16721 TIMING: 47163500 CPU: 82122.5, 0.00977566/step Wall: 82122.5, 0.00977566/step, 7.70241 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47163500 1936.2096 10543.9802 6932.3866 96.5270 -81378.6468 355.5844 0.0000 0.0000 24469.1793 -37044.7796 310.9575 -61513.9589 -36870.1868 309.8167 -240.0019 -215.6779 349289.4516 1.6876 1.8664 PRESSURE: 47164000 30.3055 225.796 27.687 225.796 -61.8767 432.931 27.687 432.931 30.7923 GPRESSURE: 47164000 53.5989 258.427 72.5979 200.313 40.1055 492.199 228.725 318.885 -63.4817 PRESSAVG: 47164000 9.57242 -34.5218 -2.67852 -34.5218 -14.7184 21.1196 -2.67852 21.1196 28.5538 GPRESSAVG: 47164000 9.47884 -35.2987 -4.91347 -34.6094 -17.2772 19.487 -0.789096 19.832 28.0618 TIMING: 47164000 CPU: 82127.4, 0.00975932/step Wall: 82127.4, 0.00975932/step, 7.68817 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47164000 1940.7106 10348.6773 6905.9960 86.2281 -81368.2167 504.6826 0.0000 0.0000 24007.2850 -37574.6372 305.0877 -61581.9222 -37400.1391 309.3811 -0.2596 10.0742 349764.5106 7.8026 6.7545 LDB: ============= START OF LOAD BALANCING ============== 82130.6 LDB: ============== END OF LOAD BALANCING =============== 82130.6 LDB: =============== DONE WITH MIGRATION ================ 82130.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82131 LDB: Largest compute 98 load 0.043068 is 13.1% of average load 0.329693 LDB: Average compute 0.012468 is 3.8% of average load 0.329693 LDB: TIME 82131 LOAD: AVG 0.329693 MAX 0.359574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82131 LOAD: AVG 0.329693 MAX 0.359574 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82131 LOAD: AVG 0.329693 MAX 0.34891 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82131 LDB: =============== DONE WITH MIGRATION ================ 82131 Info: useSync: 1 useProxySync: 0 PRESSURE: 47164500 -32.5386 -173.373 147.741 -173.373 156.769 52.599 147.741 52.599 -29.9362 GPRESSURE: 47164500 45.8555 -79.532 18.7358 -220.376 96.2457 162.548 222.099 199.932 -9.46029 PRESSAVG: 47164500 -67.4603 -45.1699 25.8781 -45.1699 50.3248 -52.3557 25.8781 -52.3557 -4.77748 GPRESSAVG: 47164500 -67.6084 -46.146 28.6121 -46.2257 49.2377 -51.0868 24.0305 -52.7375 -4.00278 TIMING: 47164500 CPU: 82132.3, 0.00970693/step Wall: 82132.3, 0.00970693/step, 7.64556 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47164500 1834.4197 10396.7003 6918.1519 99.0526 -81574.2675 462.4157 0.0000 0.0000 24442.4332 -37421.0940 310.6176 -61863.5272 -37237.9120 308.3161 31.4314 44.2136 349019.0439 -7.3043 -7.4578 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 -68.8125 -138.717 -223.01 -138.717 -165.847 286.269 -223.01 286.269 -123.782 GPRESSURE: 47165000 79.4297 -261.569 -96.2995 -391.78 -72.7752 205.508 -223.061 330.599 -345.758 PRESSAVG: 47165000 -51.2074 5.06738 25.9674 5.06738 63.4012 19.3538 25.9674 19.3538 -11.9486 GPRESSAVG: 47165000 -49.7309 3.94555 25.3925 4.85125 63.8326 17.6693 25.8423 17.8538 -11.9049 TIMING: 47165000 CPU: 82137.4, 0.0101762/step Wall: 82137.4, 0.0101762/step, 8.01379 hours remaining, 3951.871094 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: 47165000 1923.9692 10495.6121 6940.9570 93.0547 -81853.6550 700.6732 0.0000 0.0000 24421.8486 -37277.5401 310.3560 -61699.3887 -37103.6632 308.7823 -119.4807 -113.0344 349475.5719 0.0817 0.7323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47165000 PRESSURE: 47165500 -333.124 90.5527 -98.4429 90.5527 -96.4561 -178.211 -98.4429 -178.211 -4.82301 GPRESSURE: 47165500 -342.08 -147.181 -136.368 147.285 -103.177 -248.312 -0.5594 -306.114 123.495 PRESSAVG: 47165500 -14.4236 6.58541 21.4225 6.58541 54.6566 -2.52991 21.4225 -2.52991 -38.8468 GPRESSAVG: 47165500 -16.408 4.73238 21.3494 9.95641 57.696 -1.71432 20.3482 -4.68852 -38.7418 TIMING: 47165500 CPU: 82142.3, 0.00979271/step Wall: 82142.3, 0.00979271/step, 7.7104 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47165500 1875.7955 10352.6237 6931.7370 89.9329 -81620.4297 579.8313 0.0000 0.0000 24314.2336 -37476.2757 308.9884 -61790.5092 -37297.3107 309.5376 -144.8010 -107.2544 348668.0808 0.4621 0.8487 LDB: ============= START OF LOAD BALANCING ============== 82146.4 LDB: ============== END OF LOAD BALANCING =============== 82146.4 LDB: =============== DONE WITH MIGRATION ================ 82146.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82146.8 LDB: Largest compute 2528 load 0.042928 is 13.0% of average load 0.329954 LDB: Average compute 0.012486 is 3.8% of average load 0.329954 LDB: TIME 82146.8 LOAD: AVG 0.329954 MAX 0.361819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82146.8 LOAD: AVG 0.329954 MAX 0.361819 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82146.8 LOAD: AVG 0.329954 MAX 0.349301 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82146.8 LDB: =============== DONE WITH MIGRATION ================ 82146.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47166000 339.663 -107.679 141.612 -107.679 368.515 334.985 141.612 334.985 91.6967 GPRESSURE: 47166000 270.292 -281.623 171.542 -229.032 334.051 152.306 79.7598 256.708 214.838 PRESSAVG: 47166000 -44.7099 -95.0873 -19.264 -95.0873 16.9705 81.7824 -19.264 81.7824 -16.3131 GPRESSAVG: 47166000 -45.0615 -93.3808 -20.4666 -93.9367 15.8298 80.9464 -18.8992 82.3886 -15.6288 TIMING: 47166000 CPU: 82147.2, 0.00980129/step Wall: 82147.2, 0.00980129/step, 7.7158 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47166000 1900.6385 10429.1247 6870.3501 75.0898 -81790.7024 758.2901 0.0000 0.0000 24441.4502 -37315.7591 310.6051 -61757.2092 -37140.4097 308.7062 266.6249 273.0604 348619.7598 -14.6842 -14.9535 PRESSURE: 47166500 -420.338 -88.675 181.34 -88.675 -736.998 -33.9145 181.34 -33.9145 575.418 GPRESSURE: 47166500 -445.962 179.469 301.97 -81.7707 -669.924 -3.17242 126.135 70.2621 647.482 PRESSAVG: 47166500 -32.1612 -14.6454 -0.343366 -14.6454 -6.95157 54.897 -0.343366 54.897 11.1589 GPRESSAVG: 47166500 -33.1113 -14.6488 -1.32606 -15.9169 -7.25955 54.1363 0.0205811 54.3584 12.672 TIMING: 47166500 CPU: 82152, 0.0097773/step Wall: 82152, 0.0097773/step, 7.69555 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47166500 1879.7594 10401.7426 6852.9962 86.1265 -81090.9939 357.1269 0.0000 0.0000 24443.9603 -37069.2820 310.6370 -61513.2423 -36894.2030 309.8382 -193.9726 -156.1347 349419.8489 -9.3179 -9.2330 PRESSURE: 47167000 382.307 -167.884 -78.7152 -167.884 315.672 -33.0211 -78.7152 -33.0211 49.3341 GPRESSURE: 47167000 490.806 -239.993 -27.4751 -150.088 227.66 -59.0355 -116.392 136.332 55.6397 PRESSAVG: 47167000 11.4006 -47.902 13.2472 -47.902 53.7988 13.5588 13.2472 13.5588 18.5723 GPRESSAVG: 47167000 12.7546 -49.556 12.2956 -47.9886 53.547 13.1955 13.8414 13.7935 17.6269 TIMING: 47167000 CPU: 82156.9, 0.00977514/step Wall: 82156.9, 0.00977514/step, 7.6925 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47167000 1909.1183 10619.7037 6920.0775 91.1773 -81305.0893 527.1756 0.0000 0.0000 24479.5694 -36758.2676 311.0896 -61237.8370 -36579.7537 311.2177 249.1042 258.0351 348799.8740 27.9239 27.9762 LDB: ============= START OF LOAD BALANCING ============== 82162.1 LDB: ============== END OF LOAD BALANCING =============== 82162.1 LDB: =============== DONE WITH MIGRATION ================ 82162.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82162.4 LDB: Largest compute 2515 load 0.044659 is 13.5% of average load 0.330240 LDB: Average compute 0.012520 is 3.8% of average load 0.330240 LDB: TIME 82162.4 LOAD: AVG 0.33024 MAX 0.35478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82162.5 LOAD: AVG 0.33024 MAX 0.35478 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82162.5 LOAD: AVG 0.33024 MAX 0.349824 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82162.5 LDB: =============== DONE WITH MIGRATION ================ 82162.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47167500 -207.812 145.847 -221.312 145.847 -30.0992 48.9149 -221.312 48.9149 4.79206 GPRESSURE: 47167500 -143.147 210.748 -220.704 192.137 -147.057 -16.3831 -51.4836 140.423 132.916 PRESSAVG: 47167500 -23.5913 27.7137 40.52 27.7137 -13.9118 25.7671 40.52 25.7671 6.69229 GPRESSAVG: 47167500 -24.1449 26.973 40.3944 27.1767 -13.1523 26.022 40.8331 26.005 6.18543 TIMING: 47167500 CPU: 82161.8, 0.00981573/step Wall: 82161.8, 0.00981573/step, 7.72307 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47167500 1944.4748 10478.8534 6877.6668 101.2456 -81467.4301 615.0222 0.0000 0.0000 24626.8604 -36823.3068 312.9613 -61450.1672 -36642.5146 311.9702 -77.7065 -52.4293 348870.1955 -10.2703 -10.3706 PRESSURE: 47168000 -39.4801 -80.6351 -157.747 -80.6351 -594.072 206.593 -157.747 206.593 -450.608 GPRESSURE: 47168000 39.1669 -59.1317 -138.687 -85.7871 -404.236 115.985 -231.411 152.247 -664.716 PRESSAVG: 47168000 -29.2145 -22.7759 -52.6481 -22.7759 -6.35392 48.694 -52.6481 48.694 -8.47305 GPRESSAVG: 47168000 -30.1106 -22.8075 -51.33 -23.5045 -8.18051 46.2911 -54.0988 46.5601 -7.85762 TIMING: 47168000 CPU: 82166.7, 0.0098037/step Wall: 82166.7, 0.0098037/step, 7.71224 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47168000 1933.1984 10450.9529 6891.4992 95.5252 -81265.2471 555.5241 0.0000 0.0000 24499.2741 -36839.2732 311.3400 -61338.5473 -36656.1200 311.8594 -361.3870 -343.2618 350585.2525 -14.6805 -15.3829 PRESSURE: 47168500 -171.376 -171 -206.701 -171 -152.398 249.369 -206.701 249.369 -73.9699 GPRESSURE: 47168500 -95.7436 -181.328 -124.109 -18.8195 -141.032 215.411 -335.744 207.819 -23.5552 PRESSAVG: 47168500 -1.42735 15.8123 -25.3269 15.8123 6.40668 35.118 -25.3269 35.118 1.10929 GPRESSAVG: 47168500 -1.54917 16.9324 -24.6892 15.9647 5.0342 34.928 -26.7879 34.8893 3.09694 TIMING: 47168500 CPU: 82171.6, 0.00981621/step Wall: 82171.6, 0.00981621/step, 7.72072 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47168500 1895.6533 10413.9868 6879.4363 88.9207 -81198.9773 493.6764 0.0000 0.0000 24559.4913 -36867.8125 312.1052 -61427.3038 -36680.0199 311.0283 -132.5814 -86.7770 350298.9531 2.0295 2.1940 LDB: ============= START OF LOAD BALANCING ============== 82177.8 LDB: ============== END OF LOAD BALANCING =============== 82177.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82177.8 LDB: ============= START OF LOAD BALANCING ============== 82178.2 LDB: Largest compute 584 load 0.046679 is 14.1% of average load 0.330536 LDB: Average compute 0.012525 is 3.8% of average load 0.330536 LDB: TIME 82178.2 LOAD: AVG 0.330536 MAX 0.358382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82178.2 LOAD: AVG 0.330536 MAX 0.358382 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82178.2 LOAD: AVG 0.330536 MAX 0.350163 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82178.2 LDB: =============== DONE WITH MIGRATION ================ 82178.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47169000 -235.392 218.429 -42.2002 218.429 -350.98 -14.9678 -42.2002 -14.9678 -321.288 GPRESSURE: 47169000 -172.534 297.419 49.033 261.461 -359.255 128.768 -236.81 95.1221 -314.517 PRESSAVG: 47169000 17.9909 -45.6041 -74.1635 -45.6041 -20.0698 -16.2398 -74.1635 -16.2398 2.50043 GPRESSAVG: 47169000 18.3058 -47.1456 -74.8975 -44.1561 -19.1674 -15.628 -74.8712 -16.1943 2.65685 TIMING: 47169000 CPU: 82176.6, 0.00986641/step Wall: 82176.6, 0.00986641/step, 7.75884 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47169000 1944.8153 10436.8779 6916.0730 88.1177 -81631.6926 423.4102 0.0000 0.0000 24450.6045 -37371.7939 310.7215 -61822.3984 -37193.0269 310.2082 -302.5533 -282.1023 348804.8526 0.1405 0.5984 PRESSURE: 47169500 83.5249 -114.104 -172.738 -114.104 44.8817 19.7056 -172.738 19.7056 -240.722 GPRESSURE: 47169500 33.3139 -63.4809 -102.003 -264.66 110.249 30.1845 -191.192 -130.364 -218.935 PRESSAVG: 47169500 8.91085 -66.4133 -0.611766 -66.4133 -37.0289 -22.8016 -0.611766 -22.8016 -30.4376 GPRESSAVG: 47169500 9.25303 -65.657 -1.15754 -66.0493 -37.8117 -23.1225 0.463895 -23.1669 -30.2181 TIMING: 47169500 CPU: 82181.5, 0.00982217/step Wall: 82181.5, 0.00982217/step, 7.72268 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47169500 1854.9254 10577.1221 6878.9366 96.7766 -81456.7557 418.4838 0.0000 0.0000 24167.4237 -37463.0874 307.1228 -61630.5111 -37285.6961 308.7441 -37.4386 -25.1240 349848.4109 -19.5185 -19.5923 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 -210.296 252.254 -15.3447 252.254 21.3295 316.601 -15.3447 316.601 -661.216 GPRESSURE: 47170000 -161.582 309.29 75.1343 100.899 -14.2581 259.66 -57.283 387.799 -569.02 PRESSAVG: 47170000 -98.991 -8.54207 35.7877 -8.54207 84.1902 -36.091 35.7877 -36.091 -28.3295 GPRESSAVG: 47170000 -100.53 -6.02416 36.3259 -7.27658 82.8315 -35.8303 36.463 -35.795 -28.2852 TIMING: 47170000 CPU: 82186.4, 0.0098229/step Wall: 82186.4, 0.0098229/step, 7.72189 hours remaining, 3951.871094 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: 47170000 1900.3043 10395.1179 6898.3601 94.5063 -81344.2624 299.9135 0.0000 0.0000 24272.2380 -37483.8223 308.4548 -61756.0603 -37306.0840 308.7216 -283.3941 -248.2868 349463.2689 -14.3768 -15.3280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47170000 PRESSURE: 47170500 -59.4174 -246.273 230.769 -246.273 -52.9034 128.347 230.769 128.347 -112.702 GPRESSURE: 47170500 36.0874 -195.997 472.977 -137.543 -120.792 59.0122 43.4725 5.29938 22.3609 PRESSAVG: 47170500 -84.2654 53.0688 -22.0386 53.0688 16.7796 37.1856 -22.0386 37.1856 -8.97709 GPRESSAVG: 47170500 -82.2183 53.2745 -21.8415 54.1606 16.7398 36.5763 -20.1479 39.4107 -9.0301 TIMING: 47170500 CPU: 82191.3, 0.00979047/step Wall: 82191.3, 0.00979047/step, 7.69504 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47170500 1937.1914 10491.6314 6915.2423 89.6988 -81356.0972 438.4415 0.0000 0.0000 24330.0403 -37153.8515 309.1893 -61483.8918 -36997.0951 308.7817 -75.0077 -20.7811 348814.8388 -25.4876 -24.8362 LDB: ============= START OF LOAD BALANCING ============== 82193.5 LDB: ============== END OF LOAD BALANCING =============== 82193.5 LDB: =============== DONE WITH MIGRATION ================ 82193.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82193.9 LDB: Largest compute 2463 load 0.045396 is 13.8% of average load 0.329992 LDB: Average compute 0.012515 is 3.8% of average load 0.329992 LDB: TIME 82193.9 LOAD: AVG 0.329992 MAX 0.359951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82193.9 LOAD: AVG 0.329992 MAX 0.359951 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82193.9 LOAD: AVG 0.329992 MAX 0.349244 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82193.9 LDB: =============== DONE WITH MIGRATION ================ 82193.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47171000 -388.544 -29.395 264.015 -29.395 -511.477 228.739 264.015 228.739 384.635 GPRESSURE: 47171000 -327.991 6.35545 254 -164.853 -431.674 133.749 412.663 265.553 328.395 PRESSAVG: 47171000 38.9374 7.06919 49.4978 7.06919 -75.6389 39.8369 49.4978 39.8369 14.3335 GPRESSAVG: 47171000 37.836 8.9266 48.4782 4.51156 -76.6698 37.9612 47.1702 37.1952 14.6053 TIMING: 47171000 CPU: 82196.2, 0.00984843/step Wall: 82196.2, 0.00984843/step, 7.73922 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47171000 1842.3943 10418.8095 6927.5039 96.3572 -81580.1588 586.2264 0.0000 0.0000 24558.4620 -37150.4055 312.0921 -61708.8676 -36965.7415 310.0320 -171.7954 -143.7566 350694.1189 -7.4560 -8.0762 PRESSURE: 47171500 -172.02 -215.179 113.759 -215.179 -396.089 -134.178 113.759 -134.178 595.264 GPRESSURE: 47171500 -115.823 -318.365 62.6883 0.146418 -357.546 -154.843 25.9255 -47.5592 542.971 PRESSAVG: 47171500 -8.81944 11.9879 -6.40458 11.9879 7.53366 43.6664 -6.40458 43.6664 -26.7535 GPRESSAVG: 47171500 -8.76479 10.6999 -6.27259 12.9185 6.85486 45.2918 -6.14245 44.0112 -27.8235 TIMING: 47171500 CPU: 82201.1, 0.00977157/step Wall: 82201.1, 0.00977157/step, 7.67747 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47171500 1947.3524 10461.7912 6944.8363 94.8704 -81691.4766 547.3734 0.0000 0.0000 24395.0249 -37300.2279 310.0152 -61695.2528 -37122.7029 309.8247 9.0513 23.2005 349603.8508 -9.3464 -9.9111 PRESSURE: 47172000 -52.3935 -316.627 -112.582 -316.627 -498.929 -217.649 -112.582 -217.649 -124.565 GPRESSURE: 47172000 -79.7768 -181.793 -6.98586 16.9515 -445.696 -238.217 -243.385 -75.1384 -144.687 PRESSAVG: 47172000 6.92051 47.1606 -13.3344 47.1606 -28.4936 -28.4038 -13.3344 -28.4038 -17.3576 GPRESSAVG: 47172000 6.18551 48.217 -13.5145 48.8635 -28.9641 -27.665 -14.8812 -29.1611 -17.963 TIMING: 47172000 CPU: 82206, 0.00976063/step Wall: 82206, 0.00976063/step, 7.66752 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47172000 1814.8855 10438.0974 6900.1278 90.4968 -81688.6412 601.6709 0.0000 0.0000 24377.4313 -37465.9314 309.7916 -61843.3627 -37287.9330 308.8063 -225.2957 -223.3865 349673.5524 -12.9769 -13.5805 LDB: ============= START OF LOAD BALANCING ============== 82209.2 LDB: ============== END OF LOAD BALANCING =============== 82209.2 LDB: =============== DONE WITH MIGRATION ================ 82209.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82209.5 LDB: Largest compute 2504 load 0.044460 is 13.4% of average load 0.331727 LDB: Average compute 0.012496 is 3.8% of average load 0.331727 LDB: TIME 82209.5 LOAD: AVG 0.331727 MAX 0.358054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82209.6 LOAD: AVG 0.331727 MAX 0.358054 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82209.6 LOAD: AVG 0.331727 MAX 0.351415 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82209.6 LDB: =============== DONE WITH MIGRATION ================ 82209.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47172500 -2.29755 -18.4197 186.763 -18.4197 -95.9085 149.156 186.763 149.156 -166.357 GPRESSURE: 47172500 -37.4609 -29.8596 193.554 37.4073 -0.551919 104.754 52.8711 75.4459 -174.763 PRESSAVG: 47172500 1.82534 41.0044 13.7303 41.0044 -18.1519 35.9269 13.7303 35.9269 -23.5652 GPRESSAVG: 47172500 2.42287 42.1284 15.2191 41.2149 -18.8296 35.9744 14.4856 36.5244 -24.4688 TIMING: 47172500 CPU: 82210.9, 0.00976539/step Wall: 82210.9, 0.00976539/step, 7.6699 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47172500 1866.0552 10441.0850 6902.4427 98.1777 -81509.7139 513.3392 0.0000 0.0000 24475.7736 -37212.8405 311.0413 -61688.6141 -37031.0123 309.6332 -88.1877 -70.9253 350172.2287 -13.2972 -13.6252 PRESSURE: 47173000 -369.855 265.614 147.05 265.614 -251.539 47.942 147.05 47.942 429.318 GPRESSURE: 47173000 -244.22 113.798 21.0204 201.882 -272.198 -113.954 245.199 57.6078 374.317 PRESSAVG: 47173000 -11.7085 -20.6723 10.8564 -20.6723 -13.809 -34.1426 10.8564 -34.1426 -13.0506 GPRESSAVG: 47173000 -13.0071 -21.0702 10.0894 -18.7144 -13.5249 -34.3719 10.3364 -34.0896 -13.1132 TIMING: 47173000 CPU: 82215.8, 0.00980849/step Wall: 82215.8, 0.00980849/step, 7.70239 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47173000 1895.8811 10453.2298 6880.5818 89.7494 -81583.4034 591.5112 0.0000 0.0000 24371.5524 -37300.8978 309.7169 -61672.4502 -37127.0666 310.1317 -64.0253 -47.3670 348834.1785 -12.8560 -13.2151 PRESSURE: 47173500 -220.306 -64.6426 219.867 -64.6426 413.606 -211.413 219.867 -211.413 118.089 GPRESSURE: 47173500 -221.081 -30.4117 129.006 -47.3935 449.002 -127.498 128.163 -315.538 146.355 PRESSAVG: 47173500 -39.3538 -32.4163 35.9608 -32.4163 47.0871 9.57864 35.9608 9.57864 27.2148 GPRESSAVG: 47173500 -39.8241 -32.3882 35.5547 -33.3267 47.2166 7.45475 37.1345 10.7903 26.4742 TIMING: 47173500 CPU: 82220.7, 0.00977485/step Wall: 82220.7, 0.00977485/step, 7.67461 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47173500 1901.2049 10391.3149 6881.1363 91.5291 -81437.7903 512.7773 0.0000 0.0000 24306.6257 -37353.2021 308.8918 -61659.8278 -37163.9491 309.2722 103.7966 124.7587 348871.3134 11.6494 11.2889 LDB: ============= START OF LOAD BALANCING ============== 82224.8 LDB: ============== END OF LOAD BALANCING =============== 82224.8 LDB: =============== DONE WITH MIGRATION ================ 82224.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82225.2 LDB: Largest compute 2504 load 0.042031 is 12.7% of average load 0.331302 LDB: Average compute 0.012544 is 3.8% of average load 0.331302 LDB: TIME 82225.2 LOAD: AVG 0.331302 MAX 0.358128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82225.2 LOAD: AVG 0.331302 MAX 0.358128 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82225.2 LOAD: AVG 0.331302 MAX 0.350822 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82225.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82225.2 PRESSURE: 47174000 -21.8085 -26.057 90.3208 -26.057 -223.481 -39.6698 90.3208 -39.6698 -149.306 GPRESSURE: 47174000 -36.2708 17.6161 -23.6644 -169.329 -246.658 -44.8642 95.9763 6.38493 -53.76 PRESSAVG: 47174000 -51.7788 -73.1833 46.8278 -73.1833 82.3164 63.8486 46.8278 63.8486 0.679164 GPRESSAVG: 47174000 -51.6769 -70.8571 46.9036 -75.5256 83.4096 63.7849 48.0131 63.6139 0.555646 TIMING: 47174000 CPU: 82225.6, 0.00984097/step Wall: 82225.6, 0.00984097/step, 7.72516 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47174000 1857.2997 10333.8524 6875.4178 95.7206 -81450.0185 633.0564 0.0000 0.0000 24464.4355 -37190.2361 310.8972 -61654.6717 -37008.3796 309.7309 -131.5320 -112.2297 350775.7369 10.4056 10.7628 PRESSURE: 47174500 -49.1348 131.408 12.3017 131.408 468.809 -147.095 12.3017 -147.095 -578.817 GPRESSURE: 47174500 -6.73222 193.738 51.0527 260.597 484.699 -303.989 128.147 25.688 -566.342 PRESSAVG: 47174500 -32.3909 16.9684 -29.6926 16.9684 11.9237 -17.8391 -29.6926 -17.8391 0.895607 GPRESSAVG: 47174500 -31.3902 17.4562 -31.2186 17.6335 10.822 -18.7584 -30.6411 -17.8502 0.0644159 TIMING: 47174500 CPU: 82230.4, 0.00966686/step Wall: 82230.4, 0.00966686/step, 7.58714 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47174500 1902.5935 10500.4203 6937.6813 78.1674 -81406.1681 627.8053 0.0000 0.0000 24303.4850 -37056.0153 308.8519 -61359.5003 -36885.0320 310.5290 -53.0477 -29.4584 350261.9477 -6.5239 -6.8346 WRITING COORDINATES TO DCD FILE AT STEP 47175000 WRITING COORDINATES TO RESTART FILE AT STEP 47175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47175000 88.7168 24.8648 296.254 24.8648 103.305 60.7984 296.254 60.7984 147.148 GPRESSURE: 47175000 218.509 -237.438 255.861 181.253 39.0144 126.979 182.035 74.4326 131.085 PRESSAVG: 47175000 63.5603 -31.8143 -10.3106 -31.8143 41.019 7.01256 -10.3106 7.01256 22.6933 GPRESSAVG: 47175000 63.1205 -33.3832 -9.01324 -32.2518 40.4972 6.42506 -10.7276 5.34656 23.0659 TIMING: 47175000 CPU: 82235.3, 0.0097857/step Wall: 82235.3, 0.0097857/step, 7.67906 hours remaining, 3951.871094 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: 47175000 1905.7740 10490.6940 6977.3675 86.1825 -81472.4225 684.6418 0.0000 0.0000 24431.3611 -36896.4017 310.4769 -61327.7627 -36715.7982 311.3544 113.0564 129.5363 348724.0744 42.4242 42.2278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47175000 LDB: ============= START OF LOAD BALANCING ============== 82240.4 LDB: ============== END OF LOAD BALANCING =============== 82240.4 LDB: =============== DONE WITH MIGRATION ================ 82240.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82240.8 LDB: Largest compute 628 load 0.041911 is 12.7% of average load 0.329023 LDB: Average compute 0.012483 is 3.8% of average load 0.329023 LDB: TIME 82240.8 LOAD: AVG 0.329023 MAX 0.358275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82240.8 LOAD: AVG 0.329023 MAX 0.358275 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82240.8 LOAD: AVG 0.329023 MAX 0.348562 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82240.8 LDB: =============== DONE WITH MIGRATION ================ 82240.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47175500 473.93 65.6721 68.5931 65.6721 149.948 -133.054 68.5931 -133.054 185.649 GPRESSURE: 47175500 478.589 7.13105 41.8211 -144.29 124.14 -95.6601 -89.7162 -141.496 322.021 PRESSAVG: 47175500 50.4909 -64.573 -64.609 -64.573 -50.7958 -28.156 -64.609 -28.156 19.5456 GPRESSAVG: 47175500 50.268 -64.202 -66.2517 -62.9563 -51.0939 -26.3183 -65.0304 -28.1298 19.9252 TIMING: 47175500 CPU: 82240.2, 0.0097309/step Wall: 82240.2, 0.0097309/step, 7.6347 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47175500 1914.5850 10460.0135 6968.4279 90.3114 -81649.1888 632.2284 0.0000 0.0000 24553.3316 -37030.2910 312.0269 -61583.6226 -36850.2375 310.7453 269.8421 308.2503 349578.5452 6.4136 6.3664 PRESSURE: 47176000 -110.043 -523.875 -27.1768 -523.875 269.012 -228.15 -27.1768 -228.15 -291.034 GPRESSURE: 47176000 66.2621 -475.94 47.1394 -571.487 141.748 -229.27 -94.9497 -117.792 -284.467 PRESSAVG: 47176000 -6.65011 -29.1417 11.5111 -29.1417 8.12617 -17.4103 11.5111 -17.4103 -0.137819 GPRESSAVG: 47176000 -6.43332 -27.0142 12.8648 -29.06 7.52048 -16.7119 11.613 -18.3056 -0.969434 TIMING: 47176000 CPU: 82245, 0.0097194/step Wall: 82245, 0.0097194/step, 7.62433 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47176000 1928.3540 10505.5835 6939.0540 91.0430 -81049.2199 322.5131 0.0000 0.0000 24355.4801 -36907.1922 309.5126 -61262.6724 -36730.1189 310.8668 -44.0217 -25.4856 349571.8285 0.4461 0.0392 PRESSURE: 47176500 134.593 -64.4062 -30.107 -64.4062 -234.689 -190.63 -30.107 -190.63 -114.482 GPRESSURE: 47176500 15.7297 -43.2179 140.826 -51.3816 -161.527 -222.942 -138.919 63.6399 2.64617 PRESSAVG: 47176500 5.49506 -89.7317 -9.29871 -89.7317 -65.0671 -18.6266 -9.29871 -18.6266 -7.3637 GPRESSAVG: 47176500 3.15403 -90.4302 -9.9693 -90.4589 -63.3168 -20.0803 -12.0448 -17.3166 -5.24584 TIMING: 47176500 CPU: 82249.9, 0.00974537/step Wall: 82249.9, 0.00974537/step, 7.64335 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47176500 1904.8758 10352.3272 6899.6024 93.7407 -81365.5406 451.2402 0.0000 0.0000 24394.6940 -37269.0602 310.0109 -61663.7542 -37095.0963 310.2572 -71.5260 -47.7169 348749.6087 -22.3119 -21.8029 LDB: ============= START OF LOAD BALANCING ============== 82256 LDB: ============== END OF LOAD BALANCING =============== 82256 LDB: =============== DONE WITH MIGRATION ================ 82256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82256.4 LDB: Largest compute 95 load 0.042345 is 12.8% of average load 0.330569 LDB: Average compute 0.012504 is 3.8% of average load 0.330569 LDB: TIME 82256.4 LOAD: AVG 0.330569 MAX 0.360828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82256.4 LOAD: AVG 0.330569 MAX 0.360828 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82256.4 LOAD: AVG 0.330569 MAX 0.350246 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82256.4 LDB: =============== DONE WITH MIGRATION ================ 82256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47177000 341.212 -17.8608 20.7577 -17.8608 609.827 146.499 20.7577 146.499 -287.701 GPRESSURE: 47177000 354.113 -13.2357 162.604 129.213 465.518 212.881 -172.483 135.804 -128.258 PRESSAVG: 47177000 32.3692 -6.12743 -43.3709 -6.12743 -1.59154 -0.0753488 -43.3709 -0.0753487 18.177 GPRESSAVG: 47177000 32.4776 -7.5092 -46.0033 -7.90354 -2.62929 -0.855879 -42.1597 -0.715218 18.6951 TIMING: 47177000 CPU: 82254.8, 0.00979836/step Wall: 82254.8, 0.00979836/step, 7.68355 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47177000 1840.7831 10431.7725 6897.1805 98.8955 -81650.6962 728.5292 0.0000 0.0000 24302.2798 -37351.2556 308.8365 -61653.5354 -37180.5360 310.2087 221.1126 230.4576 348778.0104 16.3182 16.1811 PRESSURE: 47177500 -263.316 -161.833 -53.1355 -161.833 109.312 -18.6312 -53.1355 -18.6312 34.4536 GPRESSURE: 47177500 -219.318 -293.973 45.6539 -154.295 83.6442 -110.175 -25.9306 -171.262 125.263 PRESSAVG: 47177500 16.0363 -55.4182 -18.776 -55.4182 -71.5777 -28.0487 -18.776 -28.0487 5.6602 GPRESSAVG: 47177500 15.819 -53.7075 -17.4795 -55.4403 -72.3258 -26.2573 -20.2737 -29.5082 4.68291 TIMING: 47177500 CPU: 82259.7, 0.00978622/step Wall: 82259.7, 0.00978622/step, 7.67267 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47177500 1895.9457 10480.5041 6946.8581 102.1209 -81364.4840 498.8550 0.0000 0.0000 24503.4644 -36936.7359 311.3932 -61440.2003 -36750.8792 310.2264 -39.8502 -3.4704 348764.3736 -16.6271 -17.2746 PRESSURE: 47178000 -408.779 151.061 -47.695 151.061 -324.213 -5.91414 -47.695 -5.91414 35.4565 GPRESSURE: 47178000 -299.279 -61.957 -160.273 95.4347 -291.851 58.4877 100.23 -48.6935 -64.5629 PRESSAVG: 47178000 47.1088 -37.2333 39.8949 -37.2333 2.17057 -74.4809 39.8949 -74.4809 -19.0866 GPRESSAVG: 47178000 48.304 -35.9191 41.4285 -37.8912 1.40876 -74.4209 38.3481 -76.0207 -18.1686 TIMING: 47178000 CPU: 82264.6, 0.00979481/step Wall: 82264.6, 0.00979481/step, 7.67804 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47178000 1946.7251 10471.7737 6946.5628 95.0067 -81159.2372 265.6789 0.0000 0.0000 24216.0046 -37217.4853 307.7401 -61433.4900 -37044.5173 310.3353 -232.5117 -218.5645 350038.8983 10.0643 10.5147 PRESSURE: 47178500 33.2122 -70.3105 -77.4947 -70.3105 -457.444 48.7438 -77.4947 48.7438 -456.982 GPRESSURE: 47178500 15.1245 -17.8627 -32.1014 -8.0594 -401.219 114.575 -102.312 8.34565 -459.839 PRESSAVG: 47178500 15.5127 -11.3481 -10.8674 -11.3481 -52.7895 -60.1692 -10.8674 -60.1692 -9.57958 GPRESSAVG: 47178500 15.824 -10.8719 -14.8053 -10.6626 -53.5038 -62.4921 -11.1083 -58.6198 -8.70143 TIMING: 47178500 CPU: 82269.5, 0.00975509/step Wall: 82269.5, 0.00975509/step, 7.64555 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47178500 1938.9898 10479.0165 6889.3627 110.2602 -81544.1826 423.4164 0.0000 0.0000 24375.2970 -37327.8401 309.7644 -61703.1371 -37144.9457 309.9722 -293.7379 -281.9778 349583.0634 -15.6188 -15.4604 LDB: ============= START OF LOAD BALANCING ============== 82271.7 LDB: ============== END OF LOAD BALANCING =============== 82271.7 LDB: =============== DONE WITH MIGRATION ================ 82271.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82272.1 LDB: Largest compute 2503 load 0.042691 is 12.8% of average load 0.332857 LDB: Average compute 0.012510 is 3.8% of average load 0.332857 LDB: TIME 82272.1 LOAD: AVG 0.332857 MAX 0.365806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82272.1 LOAD: AVG 0.332857 MAX 0.365806 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82272.1 LOAD: AVG 0.332857 MAX 0.350814 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82272.1 LDB: =============== DONE WITH MIGRATION ================ 82272.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47179000 302.837 399.373 -341.963 399.373 430.065 -189.76 -341.963 -189.76 454.81 GPRESSURE: 47179000 357.22 438.485 -585.813 364.675 369.59 -308.035 -326.259 -117.234 556.863 PRESSAVG: 47179000 -5.80951 62.3293 -66.1132 62.3293 -36.6875 -54.1623 -66.1132 -54.1623 -14.4342 GPRESSAVG: 47179000 -5.3165 61.947 -64.4533 60.5284 -38.2226 -53.6671 -64.4693 -54.8326 -12.7047 TIMING: 47179000 CPU: 82274.4, 0.00980938/step Wall: 82274.4, 0.00980938/step, 7.68674 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47179000 1851.5472 10490.8640 6873.1493 94.3318 -81436.4004 391.7689 0.0000 0.0000 24232.6659 -37502.0733 307.9519 -61734.7392 -37333.8080 309.2475 395.9040 427.8912 348392.7533 -18.9771 -18.7480 PRESSURE: 47179500 63.8704 84.097 138.58 84.097 336.712 -25.8856 138.58 -25.8856 237.49 GPRESSURE: 47179500 -1.14609 81.8525 -120.038 -36.9167 339.384 -95.5584 154.167 187.309 313.89 PRESSAVG: 47179500 13.2104 -0.547367 -2.13365 -0.547367 12.8509 -47.575 -2.13365 -47.575 -22.5403 GPRESSAVG: 47179500 16.4713 1.30522 -3.66019 -1.46852 13.6038 -47.6387 -1.10812 -47.159 -23.8745 TIMING: 47179500 CPU: 82279.3, 0.00981096/step Wall: 82279.3, 0.00981096/step, 7.68662 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47179500 1929.0727 10328.7210 6944.4850 93.1383 -81957.2845 741.3733 0.0000 0.0000 24366.0561 -37554.4380 309.6470 -61920.4942 -37386.2896 308.4572 212.6908 217.3760 346641.5760 1.1737 2.0669 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 -5.80335 -80.7458 194.011 -80.7458 21.4228 -150.454 194.011 -150.454 392.678 GPRESSURE: 47180000 -46.3323 -191.434 31.1545 -49.7743 59.5997 -187.151 175.185 -276.535 403.661 PRESSAVG: 47180000 -30.7033 1.57587 6.36432 1.57587 5.63165 -52.5721 6.36432 -52.5721 19.6245 GPRESSAVG: 47180000 -29.1886 0.930232 7.67567 0.98729 5.9566 -49.6306 7.38353 -55.9799 18.3938 TIMING: 47180000 CPU: 82284.2, 0.0098045/step Wall: 82284.2, 0.0098045/step, 7.68019 hours remaining, 3951.871094 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: 47180000 1937.9024 10399.6992 6947.2715 98.1880 -81584.3887 383.6906 0.0000 0.0000 24427.1506 -37390.4865 310.4234 -61817.6371 -37217.6238 308.8912 136.0993 138.9760 347811.2734 -1.8157 -1.6127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47180000 LDB: ============= START OF LOAD BALANCING ============== 82287.4 LDB: ============== END OF LOAD BALANCING =============== 82287.4 LDB: =============== DONE WITH MIGRATION ================ 82287.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82287.7 LDB: Largest compute 2463 load 0.042657 is 12.9% of average load 0.331234 LDB: Average compute 0.012568 is 3.8% of average load 0.331234 LDB: TIME 82287.7 LOAD: AVG 0.331234 MAX 0.356268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82287.7 LOAD: AVG 0.331234 MAX 0.356268 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82287.7 LOAD: AVG 0.331234 MAX 0.350004 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82287.8 LDB: =============== DONE WITH MIGRATION ================ 82287.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47180500 138.8 -226.358 195.69 -226.358 -387.25 189.383 195.69 189.383 406.882 GPRESSURE: 47180500 136.925 -290.598 155.844 -176.371 -331.783 150.248 324.776 123.163 391.295 PRESSAVG: 47180500 45.0098 -1.26021 47.8478 -1.26021 -75.0048 -2.84979 47.8478 -2.84979 15.5524 GPRESSAVG: 47180500 44.2286 -2.65404 45.5812 -1.59712 -74.492 -4.36033 49.6613 -1.91701 15.6366 TIMING: 47180500 CPU: 82289.1, 0.00986013/step Wall: 82289.1, 0.00986013/step, 7.7224 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47180500 1899.7069 10343.2479 6953.5228 96.0942 -81580.2944 594.8285 0.0000 0.0000 24143.4892 -37549.4050 306.8186 -61692.8942 -37361.4664 309.2215 52.8108 65.4792 348769.3045 -4.8142 -4.8756 PRESSURE: 47181000 232.541 -204.016 -186.423 -204.016 -199.261 261.734 -186.423 261.734 406.485 GPRESSURE: 47181000 132.582 -50.8216 -383.544 -63.8705 -50.5372 244.75 -209.691 -47.1176 438.761 PRESSAVG: 47181000 54.7865 0.229603 10.5558 0.229603 -69.5406 -30.7595 10.5558 -30.7595 2.6088 GPRESSAVG: 47181000 53.1405 2.43763 10.4562 -1.80354 -68.3393 -30.6153 10.29 -31.7367 0.662392 TIMING: 47181000 CPU: 82294, 0.00969332/step Wall: 82294, 0.00969332/step, 7.59041 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47181000 1853.5795 10395.6033 6902.2531 85.5837 -81652.6993 622.8391 0.0000 0.0000 24295.4811 -37497.3596 308.7501 -61792.8406 -37321.0980 307.5607 146.5885 173.6019 349102.0024 -4.0484 -4.8455 PRESSURE: 47181500 212.883 383.97 347.657 383.97 58.2597 -147.498 347.657 -147.498 255.006 GPRESSURE: 47181500 305.917 305.434 385.376 177.482 71.3978 29.5067 324.732 -59.4714 218.86 PRESSAVG: 47181500 35.7231 46.9296 9.48074 46.9296 -35.4757 -21.3388 9.48074 -21.3388 -4.09451 GPRESSAVG: 47181500 36.3161 45.0291 9.16857 46.9859 -37.8025 -20.1525 8.97534 -23.0452 -3.56217 TIMING: 47181500 CPU: 82298.8, 0.00974092/step Wall: 82298.8, 0.00974092/step, 7.62633 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47181500 1899.7208 10544.3875 6951.5951 102.9178 -81591.1293 652.0458 0.0000 0.0000 24247.3185 -37193.1438 308.1381 -61440.4622 -37020.4147 308.7958 175.3829 198.7250 349029.9208 -1.2824 -1.6828 LDB: ============= START OF LOAD BALANCING ============== 82303 LDB: ============== END OF LOAD BALANCING =============== 82303 LDB: =============== DONE WITH MIGRATION ================ 82303 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82303.4 LDB: Largest compute 107 load 0.041363 is 12.5% of average load 0.330814 LDB: Average compute 0.012461 is 3.8% of average load 0.330814 LDB: TIME 82303.4 LOAD: AVG 0.330814 MAX 0.361126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82303.4 LOAD: AVG 0.330814 MAX 0.361126 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82303.4 LOAD: AVG 0.330814 MAX 0.34991 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82303.4 LDB: =============== DONE WITH MIGRATION ================ 82303.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47182000 240.254 -454.82 84.27 -454.82 181.746 -73.6951 84.27 -73.6951 -80.5613 GPRESSURE: 47182000 272.366 -675.761 103.398 -346.133 191.736 -68.9078 -35.0279 -246.464 -62.3114 PRESSAVG: 47182000 44.4253 -2.4661 -40.3951 -2.4661 -5.55465 -30.0173 -40.3951 -30.0173 2.54519 GPRESSAVG: 47182000 41.9162 -2.36667 -40.9355 -1.84448 -4.24606 -29.1663 -39.6628 -28.4558 1.97898 TIMING: 47182000 CPU: 82303.7, 0.00981892/step Wall: 82303.7, 0.00981892/step, 7.68603 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47182000 1894.8461 10477.1117 6928.1351 89.1680 -81554.1650 762.1654 0.0000 0.0000 24385.4168 -37017.3220 309.8931 -61402.7388 -36842.5489 309.7998 113.8128 133.9300 349128.8890 13.8053 13.2164 PRESSURE: 47182500 776.815 51.5045 285.029 51.5045 46.3986 -219.551 285.029 -219.551 260.54 GPRESSURE: 47182500 869.988 2.1132 301.298 124.412 33.0459 -133.799 328.35 -621.987 232.965 PRESSAVG: 47182500 24.3349 20.5327 -44.4422 20.5327 -36.6149 47.4494 -44.4422 47.4494 25.1594 GPRESSAVG: 47182500 24.778 21.2058 -45.0285 19.1344 -38.5122 49.1581 -44.5748 49.0468 25.8009 TIMING: 47182500 CPU: 82308.6, 0.00976921/step Wall: 82308.6, 0.00976921/step, 7.64577 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47182500 1817.1665 10272.1132 6941.1971 86.9816 -81415.1196 608.4231 0.0000 0.0000 24276.5357 -37412.7023 308.5094 -61689.2380 -37234.4268 310.1060 361.2513 378.6661 348617.4204 4.2931 4.0222 PRESSURE: 47183000 -266.224 90.5863 -355.739 90.5863 181.691 -182.335 -355.739 -182.335 365.452 GPRESSURE: 47183000 -212.295 117.083 -374.518 117.274 166.624 -186.866 -342.622 -268.794 312.314 PRESSAVG: 47183000 69.0688 -8.93787 30.3168 -8.93787 -113.065 43.2212 30.3168 43.2212 17.912 GPRESSAVG: 47183000 68.3815 -7.15091 32.7596 -10.5642 -114.278 44.0179 28.8531 41.8517 17.0554 TIMING: 47183000 CPU: 82313.5, 0.00978007/step Wall: 82313.5, 0.00978007/step, 7.65291 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47183000 1848.5796 10456.7297 6927.2159 87.1598 -81582.4043 654.7399 0.0000 0.0000 24229.9156 -37378.0637 307.9169 -61607.9793 -37211.4803 308.1328 93.6394 88.8813 349932.9142 -8.6947 -9.6139 LDB: ============= START OF LOAD BALANCING ============== 82318.6 LDB: ============== END OF LOAD BALANCING =============== 82318.6 LDB: =============== DONE WITH MIGRATION ================ 82318.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82319 LDB: Largest compute 132 load 0.042715 is 12.9% of average load 0.330065 LDB: Average compute 0.012477 is 3.8% of average load 0.330065 LDB: TIME 82319 LOAD: AVG 0.330065 MAX 0.356431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82319 LOAD: AVG 0.330065 MAX 0.356431 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82319 LOAD: AVG 0.330065 MAX 0.349429 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82319 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82319 PRESSURE: 47183500 -259.245 -162.036 156.149 -162.036 412.729 -139.929 156.149 -139.929 380.287 GPRESSURE: 47183500 -155.643 -230.36 71.5752 -19.3497 377.963 -183.795 44.8835 -309.981 382.247 PRESSAVG: 47183500 19.5071 -26.9639 4.29036 -26.9639 -60.5427 40.1509 4.29036 40.1509 -20.3656 GPRESSAVG: 47183500 21.3623 -28.4462 3.13327 -25.8281 -60.025 40.8327 4.70944 38.9915 -19.7857 TIMING: 47183500 CPU: 82318.4, 0.0097909/step Wall: 82318.4, 0.0097909/step, 7.66002 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47183500 1906.8314 10467.5978 6972.6234 83.6873 -81325.2505 612.7185 0.0000 0.0000 24169.8960 -37111.8960 307.1542 -61281.7920 -36934.1734 309.2819 177.9234 201.5226 350124.8068 -20.4671 -19.4828 PRESSURE: 47184000 252.979 -185.613 333.677 -185.613 -174.735 -129.849 333.677 -129.849 181.611 GPRESSURE: 47184000 306.138 -219.186 454.191 -66.6475 -144.982 -44.8537 304.266 -187.256 168.864 PRESSAVG: 47184000 51.9855 -3.69881 -13.8901 -3.69881 -57.3943 24.7229 -13.8901 24.7229 7.22058 GPRESSAVG: 47184000 51.7968 -5.10379 -15.0433 -4.30923 -55.3562 24.2723 -11.1561 23.3597 5.44325 TIMING: 47184000 CPU: 82323.3, 0.00979355/step Wall: 82323.3, 0.00979355/step, 7.66073 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47184000 1947.5881 10391.5435 6930.4342 86.1685 -81307.8766 469.2609 0.0000 0.0000 24612.5043 -36870.3770 312.7789 -61482.8814 -36692.6344 310.8254 86.6180 110.0068 348390.7975 0.6039 0.6280 PRESSURE: 47184500 307.877 86.9974 -87.8103 86.9974 -144.297 320.797 -87.8103 320.797 -560.303 GPRESSURE: 47184500 319.307 9.04029 -166.44 238.73 -117.659 427.461 23.0049 167.855 -529.541 PRESSAVG: 47184500 59.4118 16.3956 -10.9372 16.3956 -74.7881 20.2263 -10.9372 20.2263 35.6639 GPRESSAVG: 47184500 59.6075 16.9793 -12.0315 17.117 -76.4455 19.2186 -11.3734 23.0074 37.6971 TIMING: 47184500 CPU: 82328.2, 0.00980822/step Wall: 82328.2, 0.00980822/step, 7.67084 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47184500 1993.0612 10566.6839 6982.9404 88.3976 -81177.7543 603.9035 0.0000 0.0000 24342.1514 -36600.6164 309.3432 -60942.7678 -36429.6583 311.7285 -132.2409 -109.2974 350160.7248 6.7625 6.9530 LDB: ============= START OF LOAD BALANCING ============== 82334.3 LDB: ============== END OF LOAD BALANCING =============== 82334.3 LDB: =============== DONE WITH MIGRATION ================ 82334.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82334.7 LDB: Largest compute 132 load 0.046960 is 14.2% of average load 0.330304 LDB: Average compute 0.012503 is 3.8% of average load 0.330304 LDB: TIME 82334.7 LOAD: AVG 0.330304 MAX 0.355155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82334.7 LOAD: AVG 0.330304 MAX 0.355155 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82334.7 LOAD: AVG 0.330304 MAX 0.349754 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82334.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82334.7 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 -604.175 211.63 -6.89807 211.63 -71.8366 -185.688 -6.89808 -185.688 -165.5 GPRESSURE: 47185000 -582.521 72.7934 -37.996 -8.26655 -18.0963 -198.86 -73.497 -123.682 -159.099 PRESSAVG: 47185000 42.8641 21.6151 16.209 21.6151 -69.5368 12.624 16.209 12.624 -10.4225 GPRESSAVG: 47185000 43.4528 22.0393 16.8083 20.5221 -70.6048 13.0203 17.5274 11.7082 -11.282 TIMING: 47185000 CPU: 82333.1, 0.00985115/step Wall: 82333.1, 0.00985115/step, 7.70305 hours remaining, 3951.871094 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: 47185000 1927.9453 10578.4294 6896.9370 81.9277 -81543.7387 559.3151 0.0000 0.0000 24574.7688 -36924.4154 312.2994 -61499.1842 -36756.2738 311.9340 -280.5038 -253.2386 349312.5786 -12.3650 -12.8113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47185000 PRESSURE: 47185500 415.59 -322.202 -75.1752 -322.202 462.084 -132.374 -75.1752 -132.374 560.822 GPRESSURE: 47185500 514.663 -350.809 -70.3491 -245.866 541.696 -126.951 -32.7244 -276.1 375.765 PRESSAVG: 47185500 -43.7977 -42.721 -10.6603 -42.721 -7.75888 -18.4981 -10.6603 -18.4981 -2.05657 GPRESSAVG: 47185500 -44.8489 -41.5341 -11.788 -40.6832 -8.48188 -19.7693 -13.6713 -16.9106 -3.62813 TIMING: 47185500 CPU: 82338, 0.00972818/step Wall: 82338, 0.00972818/step, 7.60555 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47185500 1927.0628 10393.3570 6970.8640 91.6287 -81320.4552 543.7360 0.0000 0.0000 24406.1808 -36987.6257 310.1569 -61393.8065 -36810.5620 310.8628 479.4987 477.3745 348828.1530 -17.8711 -18.9863 PRESSURE: 47186000 96.4735 -221.624 15.5352 -221.624 529.201 -214.406 15.5352 -214.406 -522.567 GPRESSURE: 47186000 -44.5449 -213.937 101.966 -141.077 558.737 -150.934 -73.8485 -188.281 -482.736 PRESSAVG: 47186000 -75.452 -43.8506 -9.84353 -43.8506 19.5255 -1.41653 -9.84353 -1.41653 -34.2444 GPRESSAVG: 47186000 -76.408 -47.2136 -9.27936 -42.4246 19.5566 0.260259 -8.17113 -1.08566 -32.9449 TIMING: 47186000 CPU: 82342.9, 0.00972495/step Wall: 82342.9, 0.00972495/step, 7.60167 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47186000 1917.6887 10551.9501 6928.1400 83.8308 -81442.1199 463.8408 0.0000 0.0000 24542.9889 -36953.6805 311.8955 -61496.6695 -36774.1912 310.5354 34.3693 10.4852 350620.1445 -30.0569 -29.9321 PRESSURE: 47186500 181.037 -153.004 48.5927 -153.004 -118.007 189.666 48.5927 189.666 -381.855 GPRESSURE: 47186500 204.781 -100.999 50.4161 -252.82 -206.61 175.568 -53.155 128.024 -331.594 PRESSAVG: 47186500 2.59317 -42.2798 -42.6163 -42.2798 16.7897 -0.795904 -42.6163 -0.795904 10.9705 GPRESSAVG: 47186500 4.44631 -41.1837 -41.5092 -44.0964 15.0467 -1.99987 -43.9618 -2.02368 9.86519 TIMING: 47186500 CPU: 82347.7, 0.00973435/step Wall: 82347.7, 0.00973435/step, 7.60766 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47186500 1888.4110 10496.3144 6893.4006 101.7798 -81709.4220 702.3631 0.0000 0.0000 24582.6908 -37044.4623 312.4000 -61627.1531 -36854.6450 310.8931 -106.2753 -111.1408 349338.0956 10.1178 9.7861 LDB: ============= START OF LOAD BALANCING ============== 82349.9 LDB: ============== END OF LOAD BALANCING =============== 82349.9 LDB: =============== DONE WITH MIGRATION ================ 82349.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82350.3 LDB: Largest compute 2527 load 0.043170 is 13.0% of average load 0.331039 LDB: Average compute 0.012488 is 3.8% of average load 0.331039 LDB: TIME 82350.3 LOAD: AVG 0.331039 MAX 0.363118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82350.3 LOAD: AVG 0.331039 MAX 0.363118 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82350.3 LOAD: AVG 0.331039 MAX 0.350536 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82350.3 LDB: =============== DONE WITH MIGRATION ================ 82350.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47187000 -267.972 160.824 111.108 160.824 -261.752 -430.663 111.108 -430.663 100.544 GPRESSURE: 47187000 -212.357 89.5325 110.197 -14.5284 -258.669 -310.821 31.6804 -339.901 70.7199 PRESSAVG: 47187000 -25.6479 -35.6918 -4.21217 -35.6918 27.4985 -13.4067 -4.21217 -13.4067 -27.5956 GPRESSAVG: 47187000 -26.0971 -34.4486 -5.80053 -36.4053 25.6139 -12.293 -4.25472 -14.0164 -25.9208 TIMING: 47187000 CPU: 82352.6, 0.00977646/step Wall: 82352.6, 0.00977646/step, 7.63921 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47187000 1868.4487 10418.0590 6925.7245 88.9267 -81243.4949 469.1973 0.0000 0.0000 24396.6408 -37076.4979 310.0357 -61473.1387 -36891.4691 310.8032 -143.0601 -133.4351 350552.4618 -8.5817 -8.8013 PRESSURE: 47187500 -74.3853 -19.1378 -103.252 -19.1378 -190.828 16.7611 -103.252 16.7611 269.546 GPRESSURE: 47187500 -34.3726 94.0902 48.0562 1.06645 -234.455 -83.3001 -257.052 40.7813 309.462 PRESSAVG: 47187500 -83.7907 12.1817 -56.8738 12.1817 2.31133 -26.7596 -56.8738 -26.7596 -7.02367 GPRESSAVG: 47187500 -81.5983 9.62945 -57.5188 13.0559 2.70443 -29.5773 -54.8484 -26.0191 -8.60839 TIMING: 47187500 CPU: 82357.5, 0.00983865/step Wall: 82357.5, 0.00983865/step, 7.68644 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47187500 1894.8128 10507.0389 6905.9448 94.3470 -81559.1305 678.4323 0.0000 0.0000 24529.2850 -36949.2698 311.7213 -61478.5547 -36776.0106 309.8903 1.4440 13.5447 349940.1120 -29.5010 -29.1674 PRESSURE: 47188000 258.669 -103.644 335.668 -103.644 880.533 30.911 335.668 30.911 -85.8931 GPRESSURE: 47188000 194.432 -131.824 277.924 -54.9734 810.776 -36.4249 280.708 -35.0335 50.8322 PRESSAVG: 47188000 -64.5132 -2.14275 -23.6641 -2.14275 10.82 2.15015 -23.6641 2.15015 -1.31654 GPRESSAVG: 47188000 -65.1009 1.06164 -24.2192 -3.43254 14.4066 1.2528 -24.8231 3.96982 -1.9043 TIMING: 47188000 CPU: 82362.4, 0.00977317/step Wall: 82362.4, 0.00977317/step, 7.63394 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47188000 1939.6456 10447.5898 6900.5912 103.0186 -81380.5269 504.6343 0.0000 0.0000 24547.4888 -36937.5586 311.9527 -61485.0474 -36752.0795 310.8280 351.1029 352.0135 349055.9479 -18.3366 -17.5329 LDB: ============= START OF LOAD BALANCING ============== 82365.6 LDB: ============== END OF LOAD BALANCING =============== 82365.6 LDB: =============== DONE WITH MIGRATION ================ 82365.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82366 LDB: Largest compute 2527 load 0.043523 is 13.1% of average load 0.331126 LDB: Average compute 0.012499 is 3.8% of average load 0.331126 LDB: TIME 82366 LOAD: AVG 0.331126 MAX 0.356259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82366 LOAD: AVG 0.331126 MAX 0.356259 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82366 LOAD: AVG 0.331126 MAX 0.350617 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82366 LDB: =============== DONE WITH MIGRATION ================ 82366 Info: useSync: 1 useProxySync: 0 PRESSURE: 47188500 -90.3154 -73.8901 -318.091 -73.8901 -248.39 53.9836 -318.091 53.9836 -167.6 GPRESSURE: 47188500 -247.746 -43.6878 -383.757 -198.564 -31.5176 -145.648 -256.469 173.671 -177.524 PRESSAVG: 47188500 -83.7891 -2.12308 -23.8223 -2.12308 -16.7638 20.1859 -23.8223 20.1859 2.1919 GPRESSAVG: 47188500 -84.103 -0.393859 -23.4117 -0.855931 -16.0592 19.2554 -23.9786 19.1572 2.53751 TIMING: 47188500 CPU: 82367.3, 0.00971838/step Wall: 82367.3, 0.00971838/step, 7.58979 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47188500 1900.3778 10414.8316 6880.4290 86.6941 -81601.8876 732.5888 0.0000 0.0000 24533.6766 -37053.2898 311.7772 -61586.9664 -36870.8612 309.9823 -168.7687 -152.2626 350923.8644 -32.7870 -32.5415 PRESSURE: 47189000 72.0785 -217.112 -391.569 -217.112 460.868 -229.599 -391.569 -229.599 65.6528 GPRESSURE: 47189000 63.7887 -85.95 -386.68 -304.728 579.356 -241.944 -302.59 -68.2554 -11.7667 PRESSAVG: 47189000 -15.4633 5.48528 -18.9454 5.48528 14.3699 16.8859 -18.9454 16.8859 27.0549 GPRESSAVG: 47189000 -16.08 7.58694 -19.9132 4.64384 15.1952 16.8787 -18.2322 13.2751 26.7226 TIMING: 47189000 CPU: 82372.1, 0.00968479/step Wall: 82372.1, 0.00968479/step, 7.56221 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47189000 1905.1390 10490.3524 6914.0321 76.9008 -81434.1865 563.7215 0.0000 0.0000 24512.8176 -36971.2230 311.5121 -61484.0406 -36798.2180 310.5520 199.5332 210.4592 349585.6863 8.6539 8.6126 PRESSURE: 47189500 -381.003 101.701 161.575 101.701 147.002 211.699 161.575 211.699 560.291 GPRESSURE: 47189500 -234.063 205.958 133.842 -16.5239 243.44 163.589 84.6439 146.023 437.462 PRESSAVG: 47189500 -7.06397 -29.7941 2.33154 -29.7941 -23.2601 -3.89661 2.33154 -3.89661 5.74187 GPRESSAVG: 47189500 -5.74324 -29.4248 3.94427 -31.029 -21.8313 -3.59588 -0.0691303 -4.00164 3.31003 TIMING: 47189500 CPU: 82377, 0.00969346/step Wall: 82377, 0.00969346/step, 7.56763 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47189500 1890.0077 10392.1772 6920.8186 100.8958 -81056.1295 572.4882 0.0000 0.0000 24629.2660 -36550.4760 312.9919 -61179.7420 -36369.7316 311.6119 108.7635 148.9463 351573.2169 -8.1941 -8.0882 LDB: ============= START OF LOAD BALANCING ============== 82381.1 LDB: ============== END OF LOAD BALANCING =============== 82381.1 LDB: =============== DONE WITH MIGRATION ================ 82381.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82381.5 LDB: Largest compute 2463 load 0.042783 is 13.0% of average load 0.330293 LDB: Average compute 0.012445 is 3.8% of average load 0.330293 LDB: TIME 82381.5 LOAD: AVG 0.330293 MAX 0.3573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82381.5 LOAD: AVG 0.330293 MAX 0.3573 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82381.5 LOAD: AVG 0.330293 MAX 0.349844 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82381.5 LDB: =============== DONE WITH MIGRATION ================ 82381.5 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 -100.949 73.4181 87.4572 73.4181 72.1192 122.921 87.4572 122.921 376.8 GPRESSURE: 47190000 49.2967 54.5526 66.7124 -28.4768 157.062 99.205 278.327 41.9949 278.555 PRESSAVG: 47190000 -83.1958 -2.64371 26.4572 -2.64371 36.0537 13.4971 26.4572 13.4971 12.707 GPRESSAVG: 47190000 -83.7726 -3.58233 24.7109 -1.99464 36.2973 13.1225 27.3047 11.4726 13.2243 TIMING: 47190000 CPU: 82381.8, 0.0097491/step Wall: 82381.8, 0.0097491/step, 7.60971 hours remaining, 3951.871094 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: 47190000 1941.2280 10488.7078 6948.4421 85.7995 -81637.2374 808.8741 0.0000 0.0000 24459.8155 -36904.3704 310.8385 -61364.1858 -36724.7548 312.5414 115.9901 161.6380 349562.2271 -11.4784 -11.4170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47190000 PRESSURE: 47190500 153.95 57.8053 184.176 57.8053 -59.8244 62.4344 184.176 62.4344 22.1993 GPRESSURE: 47190500 224.134 174.905 102.056 88.602 -151.211 85.1833 252.575 265.274 25.9462 PRESSAVG: 47190500 -11.6948 1.00738 -11.8551 1.00738 25.3507 -35.0453 -11.8551 -35.0453 29.7877 GPRESSAVG: 47190500 -11.3675 -0.829271 -14.5016 0.800699 24.3521 -34.4824 -12.3648 -33.5147 29.378 TIMING: 47190500 CPU: 82386.7, 0.00975662/step Wall: 82386.7, 0.00975662/step, 7.61423 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47190500 1945.8696 10402.5342 6961.3416 93.5269 -81298.8904 445.8300 0.0000 0.0000 24516.2988 -36933.4892 311.5563 -61449.7881 -36764.0417 310.5236 38.7749 32.9563 350325.2810 14.4812 14.1209 PRESSURE: 47191000 288.463 109.788 -129.692 109.788 237.493 61.7448 -129.692 61.7448 892.037 GPRESSURE: 47191000 333.963 153.077 -161.832 175.566 319.709 180.189 -51.6353 168.215 834.852 PRESSAVG: 47191000 -38.1859 101.011 57.4273 101.011 37.5603 41.0803 57.4273 41.0803 -9.2852 GPRESSAVG: 47191000 -38.5818 101.404 58.13 101.407 38.2226 40.8028 56.7948 39.3345 -9.38491 TIMING: 47191000 CPU: 82391.6, 0.00967892/step Wall: 82391.6, 0.00967892/step, 7.55225 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47191000 1860.0861 10421.5228 6951.3500 100.5890 -81183.5690 469.4252 0.0000 0.0000 24357.4022 -37023.1937 309.5370 -61380.5960 -36840.5036 310.5123 472.6642 496.1748 350426.3079 -3.3036 -3.2480 LDB: ============= START OF LOAD BALANCING ============== 82396.7 LDB: ============== END OF LOAD BALANCING =============== 82396.7 LDB: =============== DONE WITH MIGRATION ================ 82396.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82397.1 LDB: Largest compute 2612 load 0.043958 is 13.3% of average load 0.331724 LDB: Average compute 0.012477 is 3.8% of average load 0.331724 LDB: TIME 82397.1 LOAD: AVG 0.331724 MAX 0.356686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82397.1 LOAD: AVG 0.331724 MAX 0.356686 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82397.1 LOAD: AVG 0.331724 MAX 0.351056 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82397.1 LDB: =============== DONE WITH MIGRATION ================ 82397.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47191500 -391.338 -375.043 -115.583 -375.043 434.607 185.189 -115.583 185.189 334.813 GPRESSURE: 47191500 -351.638 -247.278 -43.3371 -268.27 524.42 177.211 61.9678 163.991 221.714 PRESSAVG: 47191500 -37.5565 47.7916 2.8462 47.7916 4.65667 -18.6285 2.8462 -18.6285 -15.6438 GPRESSAVG: 47191500 -38.7341 49.2396 4.18767 47.6749 3.45617 -20.3752 3.053 -18.9398 -13.9876 TIMING: 47191500 CPU: 82396.5, 0.00977036/step Wall: 82396.5, 0.00977036/step, 7.62224 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47191500 1924.0288 10416.0224 6963.1755 102.1624 -81602.2425 717.7102 0.0000 0.0000 24525.7649 -36953.3783 311.6766 -61479.1432 -36787.8023 310.4228 126.0274 131.4990 350133.5605 -16.1812 -16.4219 PRESSURE: 47192000 150.383 219.16 -201.068 219.16 -96.668 -175.912 -201.068 -175.912 -1100.4 GPRESSURE: 47192000 84.7494 316.699 -262.04 225.994 -147.988 -5.28103 -24.8468 -290.288 -847.629 PRESSAVG: 47192000 -33.268 44.5665 10.652 44.5665 19.3122 -18.1739 10.652 -18.1739 -3.11796 GPRESSAVG: 47192000 -34.3085 44.1236 12.5088 45.8147 21.7153 -17.0617 11.3185 -19.0069 -2.04412 TIMING: 47192000 CPU: 82401.3, 0.00972743/step Wall: 82401.3, 0.00972743/step, 7.5874 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47192000 1893.0486 10580.2878 6978.7435 95.0251 -81622.7559 777.8375 0.0000 0.0000 24522.8370 -36774.9764 311.6394 -61297.8134 -36597.8401 310.5000 -348.8941 -303.6225 350984.3103 -5.6912 -4.8791 PRESSURE: 47192500 -268.435 51.6384 -28.9582 51.6384 172.301 55.5027 -28.9582 55.5027 -2.64443 GPRESSURE: 47192500 -220.549 261.766 -58.8652 -269.467 258.474 -27.8213 96.0827 -43.3862 -95.3712 PRESSAVG: 47192500 -108.902 57.1056 64.9734 57.1056 73.6074 24.9766 64.9734 24.9766 27.4931 GPRESSAVG: 47192500 -107.603 57.679 64.0564 56.667 72.5071 23.171 62.1753 26.9093 29.0121 TIMING: 47192500 CPU: 82406.2, 0.00970454/step Wall: 82406.2, 0.00970454/step, 7.56819 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47192500 1903.3898 10453.1379 6931.3308 85.1310 -81196.7033 584.5561 0.0000 0.0000 24500.7736 -36738.3841 311.3590 -61239.1578 -36553.0777 310.7346 -32.9263 -19.1486 350952.7628 -2.6004 -2.0278 LDB: ============= START OF LOAD BALANCING ============== 82412.3 LDB: ============== END OF LOAD BALANCING =============== 82412.3 LDB: =============== DONE WITH MIGRATION ================ 82412.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82412.7 LDB: Largest compute 2527 load 0.044061 is 13.3% of average load 0.330681 LDB: Average compute 0.012452 is 3.8% of average load 0.330681 LDB: TIME 82412.7 LOAD: AVG 0.330681 MAX 0.364156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82412.7 LOAD: AVG 0.330681 MAX 0.364156 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82412.7 LOAD: AVG 0.330681 MAX 0.350326 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82412.7 LDB: =============== DONE WITH MIGRATION ================ 82412.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47193000 -161.79 259.95 -458.774 259.95 131.887 -21.5807 -458.774 -21.5807 -48.0279 GPRESSURE: 47193000 19.6001 232.771 -502.581 309.766 77.8202 -119.159 -454.478 -17.6557 -91.2698 PRESSAVG: 47193000 -6.82893 41.8871 46.8786 41.8871 54.0921 -39.7358 46.8786 -39.7358 2.02764 GPRESSAVG: 47193000 -5.14019 40.8506 46.8065 42.1342 54.8945 -40.8253 48.7532 -40.8924 1.65148 TIMING: 47193000 CPU: 82411.1, 0.00980401/step Wall: 82411.1, 0.00980401/step, 7.6444 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47193000 1918.9065 10360.3317 6942.3220 95.7096 -80952.7232 443.3235 0.0000 0.0000 24570.3884 -36621.7415 312.2437 -61192.1299 -36445.1293 311.9564 -25.9770 2.0502 350860.9939 16.4303 17.1353 PRESSURE: 47193500 397.994 37.8994 -65.96 37.8994 129.277 -33.6717 -65.96 -33.6717 533.561 GPRESSURE: 47193500 435.072 -49.7497 -74.5368 149.442 229.967 -207.185 -36.0792 -97.415 477.533 PRESSAVG: 47193500 -34.0868 -8.20452 37.6525 -8.20452 47.9435 -51.1368 37.6525 -51.1368 -10.9325 GPRESSAVG: 47193500 -34.4738 -7.99159 37.6522 -8.61143 49.6378 -51.9644 37.0574 -52.9521 -10.6394 TIMING: 47193500 CPU: 82415.9, 0.00971596/step Wall: 82415.9, 0.00971596/step, 7.5744 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47193500 1886.5203 10331.8175 6997.9028 91.1807 -81197.5774 567.8879 0.0000 0.0000 24620.9823 -36701.2858 312.8866 -61322.2681 -36523.0560 311.7945 353.6107 380.8575 350737.5088 0.9747 1.5082 PRESSURE: 47194000 -307.549 174.64 121.966 174.64 -339.62 -209.61 121.966 -209.61 43.6531 GPRESSURE: 47194000 -212.319 -42.1857 56.4774 202.641 -210.425 -153.623 30.9378 -250.704 -78.7958 PRESSAVG: 47194000 40.9742 -17.3812 14.4575 -17.3812 -43.7841 -41.5237 14.4575 -41.5237 9.42414 GPRESSAVG: 47194000 40.5428 -18.2383 12.0419 -17.9292 -44.4387 -40.271 18.7694 -40.2698 9.7201 TIMING: 47194000 CPU: 82420.8, 0.00977782/step Wall: 82420.8, 0.00977782/step, 7.62126 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47194000 1926.8067 10444.7485 6962.4312 92.0257 -81596.6652 695.4649 0.0000 0.0000 24638.7980 -36836.3901 313.1131 -61475.1881 -36661.6484 312.0639 -201.1720 -167.1799 350559.6658 2.2047 1.9414 PRESSURE: 47194500 -362.032 -67.1788 -529.052 -67.1788 267.571 259.783 -529.052 259.783 589.694 GPRESSURE: 47194500 -267.466 -82.9345 -530.315 -95.886 279.686 346.83 -405.573 184.984 490.269 PRESSAVG: 47194500 -68.7013 -52.3232 32.8745 -52.3232 23.3354 -25.4309 32.8745 -25.4309 31.2804 GPRESSAVG: 47194500 -68.8124 -52.9566 35.152 -50.8766 22.3254 -24.3016 34.3713 -26.4738 30.2712 TIMING: 47194500 CPU: 82425.7, 0.00978338/step Wall: 82425.7, 0.00978338/step, 7.62424 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47194500 1887.5674 10445.9530 6936.0760 97.5053 -81564.3121 730.2850 0.0000 0.0000 24588.0383 -36878.8871 312.4680 -61466.9254 -36708.7652 310.5225 165.0776 167.4964 349720.7748 -4.6951 -5.4053 LDB: ============= START OF LOAD BALANCING ============== 82427.9 LDB: ============== END OF LOAD BALANCING =============== 82427.9 LDB: =============== DONE WITH MIGRATION ================ 82427.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82428.3 LDB: Largest compute 2504 load 0.043401 is 13.2% of average load 0.328785 LDB: Average compute 0.012432 is 3.8% of average load 0.328785 LDB: TIME 82428.3 LOAD: AVG 0.328785 MAX 0.369426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82428.3 LOAD: AVG 0.328785 MAX 0.369426 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82428.3 LOAD: AVG 0.328785 MAX 0.348289 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82428.3 LDB: =============== DONE WITH MIGRATION ================ 82428.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47195000 WRITING COORDINATES TO RESTART FILE AT STEP 47195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47195000 -501.019 -1.84098 392.463 -1.84098 -16.5789 457.995 392.463 457.995 -286.489 GPRESSURE: 47195000 -372.134 -6.81212 394.805 182.74 29.3757 392.617 384.275 442.852 -366.238 PRESSAVG: 47195000 -20.8003 -14.7585 -28.8685 -14.7585 19.66 -22.6908 -28.8685 -22.6908 38.2647 GPRESSAVG: 47195000 -22.6668 -12.6764 -30.7573 -15.5116 18.9729 -24.7257 -29.7511 -21.8847 39.4103 TIMING: 47195000 CPU: 82430.6, 0.00978581/step Wall: 82430.6, 0.00978581/step, 7.62478 hours remaining, 3951.871094 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: 47195000 1972.0193 10563.4570 6938.6857 96.3856 -81428.1028 506.9885 0.0000 0.0000 24191.0939 -37159.4728 307.4236 -61350.5667 -36994.0317 310.6633 -268.0288 -236.3322 350276.8872 12.3748 11.9055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47195000 PRESSURE: 47195500 46.1129 -66.0326 -360.221 -66.0326 -262.526 487.099 -360.221 487.099 698.005 GPRESSURE: 47195500 14.2219 -82.8868 -220.846 -268.244 -164.734 502.168 -375.945 337.371 689.228 PRESSAVG: 47195500 -6.76375 31.8749 29.1017 31.8749 -27.7451 77.6689 29.1017 77.6689 20.2827 GPRESSAVG: 47195500 -7.85872 31.1313 29.9918 33.7779 -28.5879 78.4533 29.2186 77.0089 19.6224 TIMING: 47195500 CPU: 82435.4, 0.00966381/step Wall: 82435.4, 0.00966381/step, 7.52838 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47195500 1919.7961 10499.7793 6978.7871 88.7516 -81785.7856 808.0529 0.0000 0.0000 24157.4685 -37333.1500 306.9963 -61490.6185 -37165.5525 309.8521 160.5307 179.5721 351231.3966 -4.7421 -5.6081 PRESSURE: 47196000 193.348 -38.3099 36.1184 -38.3099 -271.527 457.791 36.1184 457.791 149.216 GPRESSURE: 47196000 185.611 -3.29532 -32.0046 -37.6822 -243.256 277.711 283.733 384.987 141.49 PRESSAVG: 47196000 42.917 9.78061 9.89513 9.78061 -13.7227 38.6321 9.89513 38.6321 5.14026 GPRESSAVG: 47196000 44.404 10.7402 10.803 11.4571 -13.3575 36.7242 9.64345 38.4139 4.69797 TIMING: 47196000 CPU: 82440.3, 0.00978955/step Wall: 82440.3, 0.00978955/step, 7.62497 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47196000 1860.1433 10411.0684 7003.8371 89.5678 -81636.1650 679.9017 0.0000 0.0000 24395.0693 -37196.5773 310.0157 -61591.6467 -37010.4016 310.1630 23.6789 27.9485 351575.7990 11.4449 11.9149 LDB: ============= START OF LOAD BALANCING ============== 82443.5 LDB: ============== END OF LOAD BALANCING =============== 82443.5 LDB: =============== DONE WITH MIGRATION ================ 82443.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82443.9 LDB: Largest compute 132 load 0.042242 is 12.8% of average load 0.331044 LDB: Average compute 0.012445 is 3.8% of average load 0.331044 LDB: TIME 82443.9 LOAD: AVG 0.331044 MAX 0.354825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82443.9 LOAD: AVG 0.331044 MAX 0.354825 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82443.9 LOAD: AVG 0.331044 MAX 0.350682 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82443.9 LDB: =============== DONE WITH MIGRATION ================ 82443.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47196500 325.149 -85.3322 4.48039 -85.3322 -175.563 -258.831 4.48039 -258.831 -45.9989 GPRESSURE: 47196500 249.456 -50.545 -69.7418 -101.329 -68.4438 -261.975 4.13968 -195.599 -66.1815 PRESSAVG: 47196500 14.1379 11.2184 -23.4709 11.2184 -46.1375 -1.76838 -23.4709 -1.76838 0.243876 GPRESSAVG: 47196500 15.0163 12.0448 -23.6865 13.3881 -46.1846 -2.2421 -24.6689 -1.40246 1.16108 TIMING: 47196500 CPU: 82445.2, 0.00970334/step Wall: 82445.2, 0.00970334/step, 7.55648 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47196500 1880.8427 10528.3453 6947.7312 94.6725 -81753.3188 878.0740 0.0000 0.0000 24341.9091 -37081.7439 309.3401 -61423.6530 -36912.0501 309.9112 34.5290 38.2768 350311.9518 -10.5852 -10.0024 PRESSURE: 47197000 146.248 432.763 -375.293 432.763 -227.064 20.0267 -375.293 20.0267 372.673 GPRESSURE: 47197000 158.971 134.399 -206.147 510.241 -139.557 -102.478 -239.895 8.32997 360.345 PRESSAVG: 47197000 25.122 24.0869 29.6876 24.0869 -45.1547 26.5999 29.6876 26.5999 -6.11514 GPRESSAVG: 47197000 24.0662 21.8964 31.8781 21.23 -45.0711 25.5925 29.9437 27.6621 -5.42269 TIMING: 47197000 CPU: 82450, 0.00971205/step Wall: 82450, 0.00971205/step, 7.56191 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47197000 1908.7226 10238.6287 6950.0895 92.0699 -81611.9744 759.3747 0.0000 0.0000 24576.3078 -37086.7811 312.3189 -61663.0890 -36909.8530 309.4066 97.2855 126.5864 348939.5616 -8.7160 -8.8092 PRESSURE: 47197500 41.1035 120.365 7.77796 120.365 -146.83 275.995 7.77796 275.995 -235.015 GPRESSURE: 47197500 37.0086 67.7002 98.2897 89.2772 -59.5757 267.865 48.533 247.615 -229.839 PRESSAVG: 47197500 38.7847 29.0212 0.0369503 29.0212 -27.8171 78.4892 0.0369503 78.4892 10.6096 GPRESSAVG: 47197500 37.9567 28.8459 0.822685 27.3964 -30.5906 78.6447 1.35978 80.7606 12.2421 TIMING: 47197500 CPU: 82454.9, 0.00973166/step Wall: 82454.9, 0.00973166/step, 7.57583 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47197500 1950.7077 10321.5660 6944.5425 88.0544 -81379.5575 478.5227 0.0000 0.0000 24499.5788 -37096.5853 311.3438 -61596.1641 -36912.0514 309.3169 -113.5803 -84.1354 349807.7375 7.1924 6.5361 LDB: ============= START OF LOAD BALANCING ============== 82459 LDB: ============== END OF LOAD BALANCING =============== 82459 LDB: =============== DONE WITH MIGRATION ================ 82459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82459.4 LDB: Largest compute 2504 load 0.044095 is 13.4% of average load 0.330259 LDB: Average compute 0.012425 is 3.8% of average load 0.330259 LDB: TIME 82459.4 LOAD: AVG 0.330259 MAX 0.355525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82459.4 LOAD: AVG 0.330259 MAX 0.355525 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82459.4 LOAD: AVG 0.330259 MAX 0.347704 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82459.4 LDB: =============== DONE WITH MIGRATION ================ 82459.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47198000 -402.898 100.999 194.516 100.999 -814.745 234.272 194.516 234.272 343.468 GPRESSURE: 47198000 -283.879 36.9292 100.978 36.3081 -818.755 212.687 233.119 248.989 286.403 PRESSAVG: 47198000 33.3036 9.5964 -29.8931 9.5964 -55.9028 9.43428 -29.8931 9.43428 -4.46471 GPRESSAVG: 47198000 33.2347 11.6747 -31.0972 9.38898 -54.8095 10.8686 -32.1569 8.9893 -5.26225 TIMING: 47198000 CPU: 82459.8, 0.00975042/step Wall: 82459.8, 0.00975042/step, 7.58908 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47198000 1933.7515 10318.6908 6893.4932 86.4329 -81226.7314 511.6976 0.0000 0.0000 24417.8206 -37064.8448 310.3048 -61482.6654 -36884.3084 309.7221 -291.3915 -272.0773 350815.7935 -9.0213 -8.9457 PRESSURE: 47198500 -15.5796 -84.0353 -459.125 -84.0353 -296.391 99.8024 -459.125 99.8024 -956.345 GPRESSURE: 47198500 -178.028 -177 -326.29 -39.2645 -314.266 31.814 -383.835 -88.9228 -742.29 PRESSAVG: 47198500 38.3553 -22.8461 17.3121 -22.8461 14.0567 9.71859 17.3121 9.71859 -12.7976 GPRESSAVG: 47198500 36.9895 -22.2668 15.41 -23.9989 13.2752 9.50154 17.7915 10.6458 -12.6752 TIMING: 47198500 CPU: 82464.6, 0.0096398/step Wall: 82464.6, 0.00963981/step, 7.50164 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47198500 1873.2047 10462.0788 6915.8954 84.7924 -81084.5745 520.7898 0.0000 0.0000 24312.0012 -36915.8121 308.9601 -61227.8133 -36742.4141 309.5047 -422.7718 -411.5277 351599.8660 13.2048 12.5299 PRESSURE: 47199000 -484.642 -170.192 247.061 -170.192 -130.84 -328.575 247.061 -328.575 -235.166 GPRESSURE: 47199000 -426.473 -164.739 229.921 -183.431 -113.732 -414.846 247.455 -76.0194 -213.741 PRESSAVG: 47199000 17.4601 30.0737 24.5657 30.0737 -44.4823 47.7909 24.5657 47.7909 -17.7321 GPRESSAVG: 47199000 16.6744 30.4637 25.9188 32.3717 -43.3327 46.5288 23.734 50.9112 -17.2224 TIMING: 47199000 CPU: 82469.4, 0.00968043/step Wall: 82469.4, 0.00968043/step, 7.53191 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47199000 1907.0815 10424.9275 6928.9258 89.5601 -81447.7131 666.7586 0.0000 0.0000 24250.5206 -37179.9389 308.1788 -61430.4595 -37000.6678 309.5723 -283.5492 -251.3156 351344.5637 -14.9181 -14.6269 LDB: ============= START OF LOAD BALANCING ============== 82474.5 LDB: ============== END OF LOAD BALANCING =============== 82474.5 LDB: =============== DONE WITH MIGRATION ================ 82474.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82474.9 LDB: Largest compute 2619 load 0.043904 is 13.3% of average load 0.330158 LDB: Average compute 0.012478 is 3.8% of average load 0.330158 LDB: TIME 82474.9 LOAD: AVG 0.330158 MAX 0.363659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82474.9 LOAD: AVG 0.330158 MAX 0.363659 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82474.9 LOAD: AVG 0.330158 MAX 0.349339 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82474.9 LDB: =============== DONE WITH MIGRATION ================ 82474.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47199500 589.168 126.578 -105.105 126.578 -14.4925 249.464 -105.105 249.464 194.811 GPRESSURE: 47199500 594.921 -0.588066 -2.99874 99.679 16.0698 114.513 -18.6248 98.4219 183.497 PRESSAVG: 47199500 1.12589 -25.9186 -6.48014 -25.9186 26.5369 23.4409 -6.48014 23.4409 9.59232 GPRESSAVG: 47199500 2.37359 -26.3173 -6.40959 -25.9118 26.6148 24.6909 -4.54464 22.8946 7.97512 TIMING: 47199500 CPU: 82474.3, 0.00974694/step Wall: 82474.3, 0.00974694/step, 7.58231 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47199500 1881.1114 10483.1020 6950.9660 93.8542 -81690.6273 744.8536 0.0000 0.0000 24356.0229 -37180.7172 309.5195 -61536.7401 -37003.4101 309.1199 256.4957 264.8292 350784.7526 12.4184 12.3212 WRITING COORDINATES TO DCD FILE AT STEP 47200000 WRITING COORDINATES TO RESTART FILE AT STEP 47200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47200000 -53.1319 335.523 -557.817 335.523 324.294 43.634 -557.817 43.634 132.66 GPRESSURE: 47200000 11.6328 170.785 -368.78 260.137 302.441 147.561 -338.235 111.029 183.071 PRESSAVG: 47200000 11.9495 15.5241 24.4029 15.5241 9.28536 24.9257 24.4029 24.9257 1.0838 GPRESSAVG: 47200000 12.7528 15.1507 23.6509 17.0031 9.94944 24.3497 21.6384 26.7918 1.73409 TIMING: 47200000 CPU: 82479.2, 0.00972006/step Wall: 82479.2, 0.00972006/step, 7.56005 hours remaining, 3951.871094 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: 47200000 1849.2946 10558.4023 6993.3494 87.4315 -81406.6429 537.6679 0.0000 0.0000 24526.3443 -36854.1529 311.6840 -61380.4972 -36669.5758 310.8896 134.6074 165.7149 349537.5567 7.4396 8.1454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47200000 PRESSURE: 47200500 231.893 30.8691 121.355 30.8691 671.071 -203.017 121.355 -203.017 -49.4692 GPRESSURE: 47200500 304.75 -123.018 6.30319 94.0788 636.968 -237.042 87.6095 -252.283 10.4001 PRESSAVG: 47200500 -31.2327 27.2008 -85.2253 27.2008 38.9337 -23.2058 -85.2253 -23.2058 16.6185 GPRESSAVG: 47200500 -31.1131 26.12 -84.6803 28.457 38.6957 -23.729 -88.4403 -21.7926 15.8274 TIMING: 47200500 CPU: 82484, 0.0096586/step Wall: 82484, 0.0096586/step, 7.5109 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47200500 1935.3481 10423.7566 6933.8356 100.4124 -81438.1693 611.3347 0.0000 0.0000 24616.6168 -36816.8650 312.8312 -61433.4818 -36637.6979 310.9672 284.4982 317.3725 350203.9712 8.1065 7.8033 LDB: ============= START OF LOAD BALANCING ============== 82490.1 LDB: ============== END OF LOAD BALANCING =============== 82490.1 LDB: =============== DONE WITH MIGRATION ================ 82490.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82490.5 LDB: Largest compute 107 load 0.042282 is 12.8% of average load 0.329761 LDB: Average compute 0.012475 is 3.8% of average load 0.329761 LDB: TIME 82490.5 LOAD: AVG 0.329761 MAX 0.354544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82490.5 LOAD: AVG 0.329761 MAX 0.354544 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82490.5 LOAD: AVG 0.329761 MAX 0.349077 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82490.5 LDB: =============== DONE WITH MIGRATION ================ 82490.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47201000 478.636 274.762 240.905 274.762 -258.777 8.46915 240.905 8.46915 -204.259 GPRESSURE: 47201000 358.049 125.191 106.357 108.224 -136.807 71.7186 363.298 -91.8057 -125.649 PRESSAVG: 47201000 -60.5513 2.29002 19.2552 2.29002 63.2439 13.436 19.2552 13.436 -7.82578 GPRESSAVG: 47201000 -60.1923 4.24776 15.8637 3.52602 62.7793 14.0697 19.5617 12.6912 -7.20418 TIMING: 47201000 CPU: 82488.9, 0.00970199/step Wall: 82488.9, 0.00970199/step, 7.5433 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47201000 1859.6506 10583.1447 6932.5088 93.6229 -81287.4504 480.4688 0.0000 0.0000 24472.5425 -36865.5120 311.0003 -61338.0545 -36697.6772 310.9335 5.2000 31.8643 349469.7401 -1.7111 -1.5391 PRESSURE: 47201500 -583.946 -309.436 -234.267 -309.436 47.8264 -104.488 -234.267 -104.488 487.424 GPRESSURE: 47201500 -487.72 -402.779 -344.205 -206.407 -19.632 -127.971 -171.396 100.214 491.596 PRESSAVG: 47201500 3.88336 -26.2209 -2.20293 -26.2209 1.34558 16.4399 -2.20293 16.4399 -19.1692 GPRESSAVG: 47201500 4.06615 -24.3819 -2.33284 -23.5859 1.43016 16.3564 -2.83857 15.0725 -18.6774 TIMING: 47201500 CPU: 82493.7, 0.00967879/step Wall: 82493.7, 0.00967879/step, 7.52391 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47201500 1918.5127 10446.5684 7014.2585 87.2422 -81336.6062 631.9982 0.0000 0.0000 24410.1154 -36827.9108 310.2069 -61238.0262 -36649.5265 311.0726 -16.2321 -5.2520 349860.2290 -4.6467 -4.3937 PRESSURE: 47202000 73.4017 -29.3966 83.308 -29.3966 172.681 -136.436 83.308 -136.436 -517.204 GPRESSURE: 47202000 -11.6885 -5.3538 159.091 -173.339 280.29 -125.621 66.4707 -211.87 -442.551 PRESSAVG: 47202000 60.9526 -16.7979 3.38962 -16.7979 -70.2762 15.3025 3.38962 15.3025 4.25324 GPRESSAVG: 47202000 60.2905 -16.4189 2.87754 -16.6353 -72.4645 16.2168 3.94917 14.9489 5.53342 TIMING: 47202000 CPU: 82498.5, 0.00969307/step Wall: 82498.5, 0.00969307/step, 7.53367 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47202000 1914.5902 10537.2105 7042.2595 92.0201 -81696.2776 771.9727 0.0000 0.0000 24406.4921 -36931.7325 310.1609 -61338.2246 -36756.7511 311.1580 -90.3737 -57.9832 350001.0239 -1.6901 -2.2135 PRESSURE: 47202500 -215.489 37.9317 315.399 37.9317 -216.171 -84.1033 315.399 -84.1033 -308.646 GPRESSURE: 47202500 -26.7489 -13.1301 297.668 46.6309 -263.145 -146.192 281.399 -294.777 -348.424 PRESSAVG: 47202500 46.3811 -16.9238 -27.7311 -16.9238 -61.5331 1.01107 -27.7311 1.01107 12.4495 GPRESSAVG: 47202500 45.5707 -17.7332 -26.6471 -17.6745 -63.6339 0.14338 -29.4416 -0.105331 11.2335 TIMING: 47202500 CPU: 82503.4, 0.00963556/step Wall: 82503.4, 0.00963556/step, 7.48763 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47202500 1906.0765 10463.1300 6952.0642 83.4811 -81446.3563 514.4628 0.0000 0.0000 24353.0367 -37174.1051 309.4816 -61527.1418 -36989.9877 310.4016 -246.7688 -212.7725 350885.4974 -0.9008 -2.2766 LDB: ============= START OF LOAD BALANCING ============== 82505.5 LDB: ============== END OF LOAD BALANCING =============== 82505.5 LDB: =============== DONE WITH MIGRATION ================ 82505.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82505.9 LDB: Largest compute 2504 load 0.042682 is 12.9% of average load 0.330095 LDB: Average compute 0.012468 is 3.8% of average load 0.330095 LDB: TIME 82505.9 LOAD: AVG 0.330095 MAX 0.353987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82505.9 LOAD: AVG 0.330095 MAX 0.353987 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82505.9 LOAD: AVG 0.330095 MAX 0.349657 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82505.9 LDB: =============== DONE WITH MIGRATION ================ 82505.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47203000 645.065 39.2986 52.222 39.2986 357.24 49.8585 52.222 49.8585 233.669 GPRESSURE: 47203000 670.559 -69.0346 15.8154 86.8898 481.91 21.8829 126.645 28.432 111.097 PRESSAVG: 47203000 26.4656 -61.9483 -22.9298 -61.9483 -39.4832 -15.5165 -22.9298 -15.5165 17.3835 GPRESSAVG: 47203000 27.7888 -61.8866 -24.3907 -60.7443 -40.4606 -14.2118 -22.9437 -16.964 18.7901 TIMING: 47203000 CPU: 82508.2, 0.00975676/step Wall: 82508.2, 0.00975676/step, 7.58046 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47203000 1846.5909 10474.0953 6921.6180 85.0446 -81393.3987 557.7679 0.0000 0.0000 24645.8520 -36862.4300 313.2027 -61508.2820 -36680.0394 310.5910 411.9915 421.1888 350332.6020 1.4553 2.0394 PRESSURE: 47203500 121.491 -204.796 173.541 -204.796 -505.229 -43.6651 173.541 -43.6651 504.476 GPRESSURE: 47203500 23.0212 -237.213 61.5156 -168.896 -389.365 -84.7925 210.979 -146.14 533.907 PRESSAVG: 47203500 -12.5092 5.64057 -26.8505 5.64057 -27.1101 -78.7925 -26.8505 -78.7925 -21.5082 GPRESSAVG: 47203500 -12.3792 6.62426 -26.0463 6.11054 -29.3208 -79.3421 -26.4165 -77.7213 -21.4458 TIMING: 47203500 CPU: 82513.1, 0.0097054/step Wall: 82513.1, 0.0097054/step, 7.53921 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47203500 1898.5072 10473.0187 6959.4480 80.8873 -81423.3998 519.9296 0.0000 0.0000 24591.7331 -36899.8759 312.5149 -61491.6090 -36721.8316 311.7564 40.2459 55.8545 350519.6514 -20.3758 -21.0486 PRESSURE: 47204000 350.032 -66.1626 -34.4214 -66.1626 -153.357 46.1106 -34.4214 46.1106 540.841 GPRESSURE: 47204000 383.762 -151.084 -169.061 -100.679 -102.65 131.09 -251.136 50.3055 549.48 PRESSAVG: 47204000 -19.6772 -17.2286 24.8192 -17.2286 7.83693 0.809024 24.8192 0.809024 23.8645 GPRESSAVG: 47204000 -18.6358 -15.8166 23.5764 -19.2474 7.39525 -1.10688 23.468 1.13865 24.255 TIMING: 47204000 CPU: 82517.9, 0.0096956/step Wall: 82517.9, 0.0096956/step, 7.53025 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47204000 1902.2331 10451.0492 6998.0741 74.7317 -81765.5719 644.0091 0.0000 0.0000 24796.1128 -36899.3619 315.1122 -61695.4747 -36713.2281 311.0695 245.8389 276.8641 348836.8299 4.0081 4.3381 LDB: ============= START OF LOAD BALANCING ============== 82521.1 LDB: ============== END OF LOAD BALANCING =============== 82521.1 LDB: =============== DONE WITH MIGRATION ================ 82521.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82521.5 LDB: Largest compute 2504 load 0.041348 is 12.5% of average load 0.330751 LDB: Average compute 0.012499 is 3.8% of average load 0.330751 LDB: TIME 82521.5 LOAD: AVG 0.330751 MAX 0.354528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82521.5 LOAD: AVG 0.330751 MAX 0.354528 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82521.5 LOAD: AVG 0.330751 MAX 0.349589 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82521.5 LDB: =============== DONE WITH MIGRATION ================ 82521.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47204500 572.637 -185.094 5.70577 -185.094 213.492 310.219 5.70577 310.219 211.233 GPRESSURE: 47204500 654.698 -68.7631 113.335 -460.031 249.119 511.363 -197.926 344.958 211.776 PRESSAVG: 47204500 49.5965 -36.8418 -18.3698 -36.8418 -58.1618 -21.4347 -18.3698 -21.4347 -1.75644 GPRESSAVG: 47204500 49.0929 -38.7208 -19.0775 -36.0057 -59.4607 -21.886 -17.4708 -19.7063 -2.61582 TIMING: 47204500 CPU: 82522.8, 0.00977019/step Wall: 82522.8, 0.00977019/step, 7.58683 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47204500 1906.1892 10489.8878 6947.2981 100.0183 -81694.5483 680.6045 0.0000 0.0000 24475.5019 -37095.0484 311.0379 -61570.5503 -36916.1735 310.8205 332.4540 371.8643 349965.6796 -3.4406 -4.3279 WRITING COORDINATES TO DCD FILE AT STEP 47205000 WRITING COORDINATES TO RESTART FILE AT STEP 47205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47205000 258.075 -228.852 102.041 -228.852 -524.526 83.6042 102.041 83.6042 -529.667 GPRESSURE: 47205000 200.137 -344.68 145.165 -127.45 -331.599 -21.7836 101.786 242.198 -611.686 PRESSAVG: 47205000 13.3665 -22.0591 -66.539 -22.0591 -2.10206 -37.6934 -66.539 -37.6934 -3.88849 GPRESSAVG: 47205000 13.2329 -19.5941 -66.7639 -20.7461 -1.60181 -35.9216 -67.6545 -38.4728 -3.55417 TIMING: 47205000 CPU: 82527.7, 0.00977416/step Wall: 82527.7, 0.00977416/step, 7.58855 hours remaining, 3951.871094 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: 47205000 1934.8473 10467.5823 6931.8133 91.5916 -81508.2656 470.3866 0.0000 0.0000 24501.5805 -37110.4640 311.3693 -61612.0445 -36929.3277 310.0009 -265.3725 -247.7159 349648.1359 2.4586 2.6923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47205000 PRESSURE: 47205500 612.352 -47.1471 152.307 -47.1471 -267.205 -139.373 152.307 -139.373 -886.527 GPRESSURE: 47205500 593.096 -4.21948 89.9667 7.4699 -251.371 -205.542 199.402 -109.417 -855.402 PRESSAVG: 47205500 82.452 -41.9738 -86.1808 -41.9738 -2.35342 -4.44079 -86.1808 -4.44079 2.90292 GPRESSAVG: 47205500 81.6063 -42.8316 -87.816 -39.6519 -0.636846 -3.77347 -84.9581 -4.8548 2.73796 TIMING: 47205500 CPU: 82532.8, 0.0101231/step Wall: 82532.8, 0.0101231/step, 7.85806 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47205500 1887.5427 10470.9452 6951.4610 87.5914 -81931.9726 762.6819 0.0000 0.0000 24664.5822 -37107.1681 313.4407 -61771.7503 -36922.9302 309.2478 -180.4602 -171.2257 349199.2166 27.6672 27.9025 LDB: ============= START OF LOAD BALANCING ============== 82536.9 LDB: ============== END OF LOAD BALANCING =============== 82536.9 LDB: =============== DONE WITH MIGRATION ================ 82536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82537.3 LDB: Largest compute 2527 load 0.042470 is 12.9% of average load 0.329921 LDB: Average compute 0.012490 is 3.8% of average load 0.329921 LDB: TIME 82537.3 LOAD: AVG 0.329921 MAX 0.35101 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82537.3 LOAD: AVG 0.329921 MAX 0.35101 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82537.3 LOAD: AVG 0.329921 MAX 0.348472 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82537.3 LDB: =============== DONE WITH MIGRATION ================ 82537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47206000 -403.262 -43.75 466.623 -43.75 -484.679 140.209 466.623 140.209 -79.4764 GPRESSURE: 47206000 -472.875 71.1882 448.958 90.8364 -308.21 149.276 398.592 60.8872 -99.856 PRESSAVG: 47206000 -34.7503 -21.7521 -9.42195 -21.7521 -38.6793 -24.8906 -9.42195 -24.8906 -32.7715 GPRESSAVG: 47206000 -33.85 -21.1769 -8.57035 -19.785 -39.035 -24.8313 -8.53775 -25.6528 -31.4679 TIMING: 47206000 CPU: 82537.6, 0.00972673/step Wall: 82537.6, 0.00972673/step, 7.54902 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47206000 1932.0242 10552.7179 6987.5530 94.1556 -81832.3113 814.4711 0.0000 0.0000 24362.9106 -37088.4789 309.6070 -61451.3896 -36924.1185 310.1279 -322.4724 -293.6471 350373.6737 -35.4004 -34.7843 PRESSURE: 47206500 -56.0879 -154.843 -337.393 -154.843 -113.955 261.327 -337.393 261.327 348.656 GPRESSURE: 47206500 -91.1164 -153.509 -431.813 0.650739 -71.1372 177.569 -181.878 66.9113 441.592 PRESSAVG: 47206500 7.7615 26.4035 -7.06526 26.4035 -1.84744 18.6178 -7.06526 18.6178 -11.27 GPRESSAVG: 47206500 7.42096 26.7173 -6.45638 25.8009 -1.09642 19.3812 -7.34482 18.5169 -11.2731 TIMING: 47206500 CPU: 82542.5, 0.00971051/step Wall: 82542.5, 0.00971051/step, 7.53508 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47206500 1883.5844 10354.6813 7012.8058 79.1726 -81450.8055 594.2889 0.0000 0.0000 24432.6610 -37093.6114 310.4934 -61526.2725 -36906.9849 310.6078 59.5376 93.1129 349663.1328 -1.7853 -1.6495 PRESSURE: 47207000 298.941 292.907 -49.254 292.907 15.8028 -356.473 -49.254 -356.473 -35.3764 GPRESSURE: 47207000 348.988 195.111 -189.554 254.02 39.2442 -169.984 64.5679 -359.341 -42.2565 PRESSAVG: 47207000 -44.0321 -31.6754 -44.3609 -31.6754 43.0752 20.618 -44.3609 20.618 -19.6149 GPRESSAVG: 47207000 -45.5794 -30.8324 -45.2779 -30.7542 42.4647 21.079 -45.4809 21.5843 -18.7149 TIMING: 47207000 CPU: 82547.4, 0.0097377/step Wall: 82547.4, 0.0097377/step, 7.55483 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47207000 1837.3433 10360.3201 6972.3503 88.2968 -81448.8833 640.2290 0.0000 0.0000 24588.0931 -36962.2508 312.4687 -61550.3439 -36775.5231 310.2515 93.1224 115.3252 351369.3026 -6.8573 -7.2765 LDB: ============= START OF LOAD BALANCING ============== 82552.5 LDB: ============== END OF LOAD BALANCING =============== 82552.5 LDB: =============== DONE WITH MIGRATION ================ 82552.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82552.9 LDB: Largest compute 2612 load 0.043643 is 13.3% of average load 0.329072 LDB: Average compute 0.012425 is 3.8% of average load 0.329072 LDB: TIME 82552.9 LOAD: AVG 0.329072 MAX 0.351543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82552.9 LOAD: AVG 0.329072 MAX 0.351543 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82552.9 LOAD: AVG 0.329072 MAX 0.347235 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82552.9 LDB: =============== DONE WITH MIGRATION ================ 82552.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47207500 134.944 195.305 -240.435 195.305 -754.712 141.244 -240.435 141.244 -4.42323 GPRESSURE: 47207500 104.974 227.454 -14.3254 122.295 -683.701 197.421 -288.087 167.72 14.788 PRESSAVG: 47207500 -5.55614 -9.84306 -73.08 -9.84306 7.11227 -1.58151 -73.08 -1.58151 8.72776 GPRESSAVG: 47207500 -4.24805 -9.59307 -72.1422 -8.50173 7.9568 0.329291 -73.3068 -0.75651 9.83484 TIMING: 47207500 CPU: 82552.2, 0.00975896/step Wall: 82552.2, 0.00975896/step, 7.56997 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47207500 1928.7197 10314.2105 6946.3318 84.8262 -81457.6680 605.2169 0.0000 0.0000 24453.2331 -37125.1299 310.7549 -61578.3629 -36942.4253 309.9835 -208.0639 -187.9797 351708.5163 3.4280 4.5145 PRESSURE: 47208000 -53.1336 156.862 287.257 156.862 -499.639 450.787 287.257 450.787 -301.12 GPRESSURE: 47208000 70.277 206.846 197.182 223.193 -439.564 561.937 151.895 307.162 -395.005 PRESSAVG: 47208000 -29.2788 1.54244 -15.9471 1.54244 43.6194 -43.5533 -15.9471 -43.5533 2.07321 GPRESSAVG: 47208000 -28.9452 3.18394 -15.7431 1.22357 45.384 -43.485 -14.8377 -44.2119 1.55294 TIMING: 47208000 CPU: 82557.1, 0.00971755/step Wall: 82557.1, 0.00971755/step, 7.5365 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47208000 1935.8864 10427.4480 7021.9809 87.2946 -81474.5175 513.4283 0.0000 0.0000 24459.1554 -37029.3239 310.8301 -61488.4793 -36849.2862 309.9167 -284.6308 -254.7639 350656.0445 5.4713 5.9972 PRESSURE: 47208500 -45.2874 209.378 240.826 209.378 -232.361 -472.367 240.826 -472.367 -474.838 GPRESSURE: 47208500 -128.714 260.099 172.308 302.377 -291.13 -363.842 60.4091 -425.458 -299.845 PRESSAVG: 47208500 15.1036 16.9686 -48.1598 16.9686 26.9333 -11.4497 -48.1598 -11.4497 -1.35584 GPRESSAVG: 47208500 15.9373 14.0713 -48.4349 18.123 25.6111 -12.0742 -48.5217 -11.8133 -1.08346 TIMING: 47208500 CPU: 82562, 0.0097264/step Wall: 82562, 0.00972639/step, 7.54201 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47208500 1953.9884 10442.6158 7034.0761 108.3584 -81509.7775 610.5260 0.0000 0.0000 24546.7301 -36813.4826 311.9430 -61360.2127 -36630.0272 310.7033 -250.8286 -239.8964 352199.9719 13.5604 13.4883 LDB: ============= START OF LOAD BALANCING ============== 82568 LDB: ============== END OF LOAD BALANCING =============== 82568 LDB: =============== DONE WITH MIGRATION ================ 82568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82568.4 LDB: Largest compute 2522 load 0.041852 is 12.7% of average load 0.329553 LDB: Average compute 0.012427 is 3.8% of average load 0.329553 LDB: TIME 82568.4 LOAD: AVG 0.329553 MAX 0.355902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82568.4 LOAD: AVG 0.329553 MAX 0.355902 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82568.4 LOAD: AVG 0.329553 MAX 0.348964 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82568.4 LDB: =============== DONE WITH MIGRATION ================ 82568.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47209000 193.039 287.979 14.4856 287.979 202.238 -8.37882 14.4856 -8.37882 -150.682 GPRESSURE: 47209000 146.022 167.305 -57.0751 289.11 266.389 66.4876 135.431 117.337 -155.642 PRESSAVG: 47209000 -27.6895 -0.0277967 7.05634 -0.0277967 76.9323 -26.619 7.05634 -26.619 7.23496 GPRESSAVG: 47209000 -26.3861 -0.60476 7.26563 -0.30119 76.7347 -27.0599 7.47953 -27.0516 7.04472 TIMING: 47209000 CPU: 82566.8, 0.0097188/step Wall: 82566.8, 0.0097188/step, 7.53477 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47209000 1919.2596 10445.6815 7000.3791 93.8878 -81542.9563 846.4466 0.0000 0.0000 24299.0045 -36938.2973 308.7949 -61237.3017 -36756.7788 310.6429 81.5314 85.5894 350408.3659 18.8259 19.1311 PRESSURE: 47209500 22.3315 -110.634 -230.214 -110.634 312.151 -63.9101 -230.214 -63.9101 -23.1686 GPRESSURE: 47209500 -27.0369 -117.669 -358.016 -194.904 322.791 -59.9041 -149.53 -246.235 80.8972 PRESSAVG: 47209500 -20.8317 -17.5592 -17.8209 -17.5592 19.2752 14.4684 -17.8209 14.4684 37.5054 GPRESSAVG: 47209500 -21.4705 -17.9217 -17.8184 -15.9271 18.59 15.3695 -17.969 13.7656 37.9814 TIMING: 47209500 CPU: 82571.7, 0.00968167/step Wall: 82571.7, 0.00968167/step, 7.50464 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47209500 1924.0462 10428.2597 7023.2670 94.1876 -81767.5227 865.3202 0.0000 0.0000 24316.8426 -37115.5994 309.0216 -61432.4420 -36926.8400 310.1870 103.7712 125.5505 350532.7485 11.9830 11.7003 WRITING COORDINATES TO DCD FILE AT STEP 47210000 WRITING COORDINATES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47210000 -211.985 38.3437 234.539 38.3437 -3.82857 155.479 234.539 155.479 362.421 GPRESSURE: 47210000 -122.343 33.8775 141.734 115.185 66.2042 255.793 311.586 45.0036 159.737 PRESSAVG: 47210000 27.0214 -66.0709 30.2021 -66.0709 -13.0271 -22.4683 30.2021 -22.4683 22.873 GPRESSAVG: 47210000 26.796 -63.5056 29.8038 -66.5422 -13.4118 -23.6107 29.0595 -22.7249 20.5736 TIMING: 47210000 CPU: 82576.6, 0.00980284/step Wall: 82576.6, 0.00980284/step, 7.5972 hours remaining, 3951.871094 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: 47210000 1937.4263 10504.4812 6980.1565 92.1577 -81698.9190 684.1716 0.0000 0.0000 24379.2561 -37121.2696 309.8148 -61500.5257 -36952.0078 309.9102 48.8690 34.5328 349118.0767 12.2891 11.3193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47210000 PRESSURE: 47210500 611.807 -102.821 705.782 -102.821 224.944 118.099 705.782 118.099 46.8117 GPRESSURE: 47210500 504.619 16.244 615.102 27.5188 218.379 79.4594 518.804 168.568 196.886 PRESSAVG: 47210500 -3.53614 4.48967 39.8206 4.48967 12.784 7.10062 39.8206 7.10062 -13.501 GPRESSAVG: 47210500 -3.99892 2.95009 42.0245 3.69439 11.6231 6.64077 40.7561 7.12775 -12.8831 TIMING: 47210500 CPU: 82581.5, 0.00979203/step Wall: 82581.5, 0.00979203/step, 7.58746 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47210500 1977.1305 10463.2886 6976.3218 78.0471 -81593.6319 866.7859 0.0000 0.0000 24268.0625 -36963.9955 308.4017 -61232.0580 -36793.4536 310.5731 294.5208 306.6277 350021.4044 -1.4177 -1.7530 LDB: ============= START OF LOAD BALANCING ============== 82583.6 LDB: ============== END OF LOAD BALANCING =============== 82583.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82583.6 LDB: ============= START OF LOAD BALANCING ============== 82584 LDB: Largest compute 2515 load 0.043836 is 13.3% of average load 0.329213 LDB: Average compute 0.012446 is 3.8% of average load 0.329213 LDB: TIME 82584 LOAD: AVG 0.329213 MAX 0.356775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82584 LOAD: AVG 0.329213 MAX 0.356775 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82584 LOAD: AVG 0.329213 MAX 0.348274 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82584 LDB: =============== DONE WITH MIGRATION ================ 82584 Info: useSync: 1 useProxySync: 0 PRESSURE: 47211000 -633.002 -33.175 -26.1575 -33.175 340.589 205.793 -26.1575 205.793 213.449 GPRESSURE: 47211000 -469.768 -137.698 -96.7725 -121.49 329.591 167.653 -167.604 295.812 121.745 PRESSAVG: 47211000 -16.6689 -1.87371 42.7394 -1.87371 19.9104 37.5209 42.7394 37.5209 -17.4118 GPRESSAVG: 47211000 -19.6576 -2.79261 41.5905 0.0248982 18.9655 39.2812 41.7225 37.5152 -17.0168 TIMING: 47211000 CPU: 82586.3, 0.0097339/step Wall: 82586.3, 0.0097339/step, 7.54107 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47211000 1921.8102 10415.9813 6922.6874 91.3522 -81398.2121 567.7340 0.0000 0.0000 24314.7592 -37163.8878 308.9951 -61478.6470 -36982.2404 309.2689 -26.3214 -6.1440 350420.8448 -4.7234 -5.9030 PRESSURE: 47211500 -136.992 -10.697 -124.864 -10.697 -255.747 -152.977 -124.864 -152.977 -68.6995 GPRESSURE: 47211500 -124.333 -44.9873 -104.228 -106.371 -194.742 -83.2321 -31.7548 -202.16 -30.2904 PRESSAVG: 47211500 -69.9209 16.087 -56.9316 16.087 22.4079 -32.7157 -56.9316 -32.7157 33.5333 GPRESSAVG: 47211500 -70.1298 16.4483 -56.9451 14.7663 23.8097 -32.0403 -58.037 -29.8438 35.3122 TIMING: 47211500 CPU: 82591.2, 0.00973258/step Wall: 82591.2, 0.00973258/step, 7.53869 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47211500 1882.5698 10519.4969 6968.0489 111.9223 -81712.4689 785.7710 0.0000 0.0000 24486.1233 -36958.5367 311.1728 -61444.6599 -36789.0660 309.5379 -153.8130 -116.4549 350263.6253 -4.6599 -3.6693 PRESSURE: 47212000 -202.043 4.50758 82.0132 4.50758 -273.448 2.81315 82.0132 2.81315 166.821 GPRESSURE: 47212000 -171.364 130.646 65.509 161.219 -237.914 154.482 257.249 56.668 192.452 PRESSAVG: 47212000 60.1924 -28.064 -16.2933 -28.064 20.6664 -63.2739 -16.2933 -63.2739 -0.851529 GPRESSAVG: 47212000 60.2815 -28.3991 -14.7347 -26.8895 20.8882 -63.8339 -16.4724 -63.902 -0.324671 TIMING: 47212000 CPU: 82596.1, 0.00973211/step Wall: 82596.1, 0.00973211/step, 7.53698 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47212000 1919.3374 10471.4023 6973.5477 95.5156 -81207.1377 450.2342 0.0000 0.0000 24404.5979 -36892.5026 310.1368 -61297.1005 -36722.6671 310.3737 -102.8900 -72.2753 350490.7279 26.6691 26.9483 LDB: ============= START OF LOAD BALANCING ============== 82599.2 LDB: ============== END OF LOAD BALANCING =============== 82599.2 LDB: =============== DONE WITH MIGRATION ================ 82599.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82599.6 LDB: Largest compute 2515 load 0.043949 is 13.3% of average load 0.331533 LDB: Average compute 0.012507 is 3.8% of average load 0.331533 LDB: TIME 82599.6 LOAD: AVG 0.331533 MAX 0.360617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82599.6 LOAD: AVG 0.331533 MAX 0.360617 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82599.6 LOAD: AVG 0.331533 MAX 0.351017 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82599.6 LDB: =============== DONE WITH MIGRATION ================ 82599.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47212500 471.904 132.593 63.6891 132.593 -298.288 395.875 63.6891 395.875 -189.674 GPRESSURE: 47212500 410.456 118.157 88.615 95.0378 -285.301 440.699 73.357 301.694 -99.328 PRESSAVG: 47212500 -8.60149 19.5967 9.23811 19.5967 -38.5663 17.8323 9.23811 17.8323 12.2742 GPRESSAVG: 47212500 -6.97197 20.4894 9.81811 19.5587 -36.5455 16.1142 10.3516 17.6238 12.0414 TIMING: 47212500 CPU: 82600.9, 0.00973768/step Wall: 82600.9, 0.00973768/step, 7.53994 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47212500 1878.6539 10486.0875 7015.9448 99.0111 -81218.0648 409.5405 0.0000 0.0000 24722.1491 -36606.6779 314.1723 -61328.8269 -36418.8275 312.1197 -5.3527 8.6091 351462.7946 -11.6312 -10.4921 PRESSURE: 47213000 -518.336 45.2091 72.206 45.2091 -51.5527 -28.0333 72.206 -28.0333 -948.763 GPRESSURE: 47213000 -509.066 -44.1803 102.896 100.826 -23.9535 -20.9937 81.4974 135.718 -952.825 PRESSAVG: 47213000 16.9334 33.9821 41.5785 33.9821 22.6408 25.3788 41.5785 25.3788 -1.31343 GPRESSAVG: 47213000 15.5082 33.1255 41.9675 33.7617 24.2786 25.7547 39.5287 25.4035 -0.870645 TIMING: 47213000 CPU: 82605.8, 0.00967895/step Wall: 82605.8, 0.00967896/step, 7.49313 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47213000 1911.2224 10484.4831 6942.3875 105.4397 -81348.7174 639.5286 0.0000 0.0000 24489.5143 -36776.1418 311.2159 -61265.6561 -36600.6906 311.4954 -506.2173 -495.2814 350190.2337 12.7536 12.9721 PRESSURE: 47213500 -174.134 337.8 -365.42 337.8 -27.2484 -18.8105 -365.42 -18.8105 -350.129 GPRESSURE: 47213500 -155.367 350.569 -315.892 212.66 -19.0369 15.3657 -271.649 -43.4948 -330.334 PRESSAVG: 47213500 -60.0903 -13.6535 36.5572 -13.6535 36.503 -29.6501 36.5572 -29.6501 -5.57363 GPRESSAVG: 47213500 -59.9335 -14.753 37.5518 -14.7928 37.1981 -30.8273 37.1554 -28.1897 -5.07846 TIMING: 47213500 CPU: 82610.6, 0.00974376/step Wall: 82610.6, 0.00974376/step, 7.54194 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47213500 1904.7394 10524.5520 6936.6228 96.2884 -81202.0498 476.5431 0.0000 0.0000 24270.3948 -36992.9093 308.4313 -61263.3041 -36814.4760 310.7940 -183.8372 -168.2460 351912.5142 -9.7203 -9.2713 LDB: ============= START OF LOAD BALANCING ============== 82614.8 LDB: ============== END OF LOAD BALANCING =============== 82614.8 LDB: =============== DONE WITH MIGRATION ================ 82614.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82615.2 LDB: Largest compute 2515 load 0.042155 is 12.8% of average load 0.329475 LDB: Average compute 0.012477 is 3.8% of average load 0.329475 LDB: TIME 82615.2 LOAD: AVG 0.329475 MAX 0.349997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82615.2 LOAD: AVG 0.329475 MAX 0.349997 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82615.2 LOAD: AVG 0.329475 MAX 0.34906 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82615.2 LDB: =============== DONE WITH MIGRATION ================ 82615.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47214000 0.447079 12.0468 -56.6793 12.0468 79.1448 122.933 -56.6793 122.933 -8.10281 GPRESSURE: 47214000 70.4526 -8.57664 95.4461 79.0402 145.472 -73.346 -136.29 177.457 -62.0262 PRESSAVG: 47214000 24.6934 -40.3282 27.5988 -40.3282 5.0859 -29.7174 27.5988 -29.7174 -13.9701 GPRESSAVG: 47214000 23.6762 -38.9678 27.4669 -40.4725 5.19119 -29.7109 28.1786 -30.9191 -13.5868 TIMING: 47214000 CPU: 82615.5, 0.00974914/step Wall: 82615.5, 0.00974914/step, 7.54475 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47214000 1905.7749 10592.0281 6920.2433 88.0448 -81443.7863 554.6503 0.0000 0.0000 24340.0885 -37042.9564 309.3170 -61383.0449 -36860.8815 310.0065 23.8297 51.2995 349566.6635 5.2698 5.0935 PRESSURE: 47214500 -317.488 -94.1729 -12.6117 -94.1729 278.345 -186.385 -12.6117 -186.385 245.435 GPRESSURE: 47214500 -266.094 -53.5902 -176.842 14.599 261.733 -273.545 -129.037 -148.609 250.766 PRESSAVG: 47214500 4.90412 36.3599 12.7011 36.3599 -33.8578 -33.5735 12.7011 -33.5735 -22.9195 GPRESSAVG: 47214500 4.44286 34.0844 13.2674 36.7066 -35.5524 -31.4487 14.3869 -32.8461 -20.606 TIMING: 47214500 CPU: 82620.4, 0.00973801/step Wall: 82620.4, 0.00973801/step, 7.53479 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47214500 1921.9887 10509.1616 6983.3935 96.0729 -81680.5299 701.8920 0.0000 0.0000 24503.6560 -36964.3651 311.3956 -61468.0211 -36791.4908 309.3598 68.7639 82.1350 350517.5768 -17.2911 -17.2385 WRITING COORDINATES TO DCD FILE AT STEP 47215000 WRITING COORDINATES TO RESTART FILE AT STEP 47215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47215000 406.464 -83.7096 -431.666 -83.7096 1.18689 12.875 -431.666 12.875 283.482 GPRESSURE: 47215000 422.443 -96.2979 -378.71 139.304 272.698 -43.1734 -376.905 -154.571 126.535 PRESSAVG: 47215000 14.4079 5.94966 2.96348 5.94966 23.6122 -73.6334 2.96348 -73.6334 -21.5049 GPRESSAVG: 47215000 15.0288 6.39246 3.2609 7.61017 24.171 -73.1578 4.59441 -74.8094 -23.3584 TIMING: 47215000 CPU: 82625.4, 0.00995175/step Wall: 82625.4, 0.00995175/step, 7.69878 hours remaining, 3951.871094 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: 47215000 1929.9208 10411.9119 7007.2594 80.6393 -81808.6570 868.0277 0.0000 0.0000 24452.7571 -37058.1408 310.7488 -61510.8979 -36875.4014 310.6164 230.3776 273.8921 351008.0796 5.5051 5.2805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47215000 LDB: ============= START OF LOAD BALANCING ============== 82630.4 LDB: ============== END OF LOAD BALANCING =============== 82630.4 LDB: =============== DONE WITH MIGRATION ================ 82630.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82630.8 LDB: Largest compute 2522 load 0.044896 is 13.6% of average load 0.329748 LDB: Average compute 0.012406 is 3.8% of average load 0.329748 LDB: TIME 82630.8 LOAD: AVG 0.329748 MAX 0.352268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82630.8 LOAD: AVG 0.329748 MAX 0.352268 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82630.8 LOAD: AVG 0.329748 MAX 0.348404 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82630.8 LDB: =============== DONE WITH MIGRATION ================ 82630.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47215500 268.176 288.656 -101.228 288.656 -271.622 188.248 -101.228 188.248 30.1945 GPRESSURE: 47215500 96.5521 366.475 46.8584 266.844 -188.692 34.542 -163.605 190.287 147.595 PRESSAVG: 47215500 -25.279 1.97953 26.2462 1.97953 6.71562 -47.4142 26.2462 -47.4142 19.3024 GPRESSAVG: 47215500 -25.7235 1.94713 23.6815 0.696655 8.80945 -49.0551 26.8287 -49.9168 20.0133 TIMING: 47215500 CPU: 82630.2, 0.009696/step Wall: 82630.2, 0.009696/step, 7.49959 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47215500 1849.8684 10469.1121 6983.5643 94.4706 -81548.0823 622.8598 0.0000 0.0000 24307.0527 -37221.1545 308.8972 -61528.2071 -37033.0052 309.7452 8.9164 18.4852 350878.6671 0.2463 1.0331 PRESSURE: 47216000 18.9952 -107.337 42.4082 -107.337 44.7349 252.377 42.4082 252.377 427.135 GPRESSURE: 47216000 115.407 -45.9664 7.89004 22.2436 -41.6316 144.267 -82.2653 284.766 483.277 PRESSAVG: 47216000 22.0197 -14.3057 32.7881 -14.3057 -25.5683 13.3025 32.7881 13.3025 5.56921 GPRESSAVG: 47216000 22.79 -14.6241 33.3759 -14.3376 -27.1579 13.8679 33.1132 12.5301 6.00068 TIMING: 47216000 CPU: 82635.1, 0.00970078/step Wall: 82635.1, 0.00970078/step, 7.50194 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47216000 1933.8494 10538.4165 6932.2194 88.5311 -81799.7648 839.9680 0.0000 0.0000 24309.9181 -37156.8622 308.9336 -61466.7804 -36991.9259 309.9430 163.6218 185.6841 349638.8229 0.6735 0.5442 PRESSURE: 47216500 81.5553 -84.446 -158.262 -84.446 258.285 -42.1896 -158.262 -42.1896 188.094 GPRESSURE: 47216500 22.2586 -44.7747 -193.753 -169.503 345.806 -89.8458 -4.65487 -68.2493 179.712 PRESSAVG: 47216500 11.877 -39.5996 42.5537 -39.5996 -19.9353 -56.3604 42.5537 -56.3604 -0.252077 GPRESSAVG: 47216500 11.9761 -39.2289 43.4114 -40.4518 -19.8876 -56.7599 43.7105 -58.2833 -1.08132 TIMING: 47216500 CPU: 82639.9, 0.0096901/step Wall: 82639.9, 0.0096901/step, 7.49233 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47216500 1914.7005 10436.3224 6954.3123 86.3968 -81423.3379 534.3152 0.0000 0.0000 24481.6259 -37015.6649 311.1157 -61497.2908 -36834.9169 310.2413 175.9784 182.5924 350529.3132 -2.7701 -2.9976 LDB: ============= START OF LOAD BALANCING ============== 82646 LDB: ============== END OF LOAD BALANCING =============== 82646 LDB: =============== DONE WITH MIGRATION ================ 82646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82646.3 LDB: Largest compute 100 load 0.043046 is 13.1% of average load 0.329402 LDB: Average compute 0.012428 is 3.8% of average load 0.329402 LDB: TIME 82646.4 LOAD: AVG 0.329402 MAX 0.35726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82646.4 LOAD: AVG 0.329402 MAX 0.35726 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82646.4 LOAD: AVG 0.329402 MAX 0.348765 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82646.4 LDB: =============== DONE WITH MIGRATION ================ 82646.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47217000 807.853 -134.446 -137.321 -134.446 141.881 -75.1686 -137.321 -75.1686 234.797 GPRESSURE: 47217000 922.596 -72.0931 -257.81 -6.95547 112.019 23.4766 -134.409 -102.407 146.41 PRESSAVG: 47217000 39.0862 -47.4625 -48.1042 -47.4625 -45.9814 40.1634 -48.1042 40.1634 -14.2419 GPRESSAVG: 47217000 38.809 -48.7726 -47.708 -46.6446 -46.0812 41.3181 -49.954 40.3137 -14.8805 TIMING: 47217000 CPU: 82644.8, 0.00971407/step Wall: 82644.8, 0.00971407/step, 7.50952 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47217000 1946.4838 10411.3648 6977.2587 91.3172 -81724.0738 864.3472 0.0000 0.0000 24575.0608 -36858.2411 312.3031 -61433.3020 -36676.9468 311.5838 394.8437 393.6752 350373.7802 -7.0457 -7.3843 PRESSURE: 47217500 -336.19 -88.7977 -113.382 -88.7977 52.7852 -11.0051 -113.382 -11.0051 -325.123 GPRESSURE: 47217500 -345.05 -5.72609 -123.538 -1.31541 -70.957 -18.7442 -17.3385 117.61 -187.958 PRESSAVG: 47217500 27.2074 15.1301 12.0292 15.1301 -15.4245 -52.2993 12.0292 -52.2993 -15.3047 GPRESSAVG: 47217500 27.4408 18.0327 10.2578 14.2653 -14.4434 -53.6537 11.5765 -52.4363 -14.5292 TIMING: 47217500 CPU: 82649.6, 0.00966431/step Wall: 82649.6, 0.00966431/step, 7.4697 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47217500 1945.3760 10554.7364 6901.3573 81.7607 -81769.2191 749.7748 0.0000 0.0000 24596.5664 -36939.6475 312.5764 -61536.2139 -36764.2180 311.6219 -202.8427 -201.3214 351201.8141 -1.1739 -0.5106 PRESSURE: 47218000 575.149 -127.351 -111.66 -127.351 125.112 -77.0044 -111.66 -77.0044 27.8965 GPRESSURE: 47218000 554.199 -107.729 14.3886 -32.6057 315.67 -135.43 -131.662 -134.459 -47.9594 PRESSAVG: 47218000 20.6476 14.6567 -7.55653 14.6567 36.8276 -26.9859 -7.55653 -26.9859 32.1604 GPRESSAVG: 47218000 18.6858 13.9942 -5.18209 14.0663 37.9561 -26.6529 -8.52167 -28.0576 32.9814 TIMING: 47218000 CPU: 82654.4, 0.00967103/step Wall: 82654.4, 0.00967103/step, 7.47356 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47218000 1948.0883 10510.4956 6983.1784 80.1482 -81781.4227 807.5943 0.0000 0.0000 24505.9157 -36946.0023 311.4244 -61451.9180 -36777.3680 311.2186 242.7189 273.9699 348255.7766 29.8785 29.8744 PRESSURE: 47218500 -74.281 -461.15 145.503 -461.15 138.157 -330.758 145.503 -330.758 75.9423 GPRESSURE: 47218500 47.1439 -463.433 175.252 -486.928 94.0116 -235.178 130.899 -141.921 17.6128 PRESSAVG: 47218500 42.1608 -8.23281 13.1501 -8.23281 -55.4762 1.39418 13.1501 1.39418 -3.05604 GPRESSAVG: 47218500 43.4886 -6.38799 12.5322 -7.45603 -56.2697 1.72461 13.6787 0.973247 -4.59925 TIMING: 47218500 CPU: 82659.2, 0.00965805/step Wall: 82659.2, 0.00965805/step, 7.46219 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47218500 1898.5690 10446.5910 6934.8920 92.7358 -81320.9034 464.9710 0.0000 0.0000 24430.7027 -37052.4419 310.4685 -61483.1446 -36876.2732 310.7207 46.6061 52.9228 349912.0135 -5.4571 -5.7935 LDB: ============= START OF LOAD BALANCING ============== 82661.4 LDB: ============== END OF LOAD BALANCING =============== 82661.4 LDB: =============== DONE WITH MIGRATION ================ 82661.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82661.8 LDB: Largest compute 107 load 0.042879 is 13.0% of average load 0.330248 LDB: Average compute 0.012457 is 3.8% of average load 0.330248 LDB: TIME 82661.8 LOAD: AVG 0.330248 MAX 0.354625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82661.8 LOAD: AVG 0.330248 MAX 0.354625 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82661.8 LOAD: AVG 0.330248 MAX 0.349713 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82661.8 LDB: =============== DONE WITH MIGRATION ================ 82661.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47219000 -16.7629 12.4642 -189.729 12.4642 -254.955 -191.459 -189.729 -191.459 -53.2162 GPRESSURE: 47219000 55.3651 -68.855 -263.301 -40.1481 -189.901 -265.218 -172.172 -214.044 -84.3259 PRESSAVG: 47219000 10.6358 -12.4486 -28.2692 -12.4486 29.4016 -38.0367 -28.2692 -38.0367 -12.5823 GPRESSAVG: 47219000 8.73632 -12.899 -26.5606 -11.6973 29.1393 -38.4008 -28.9212 -40.0761 -12.6537 TIMING: 47219000 CPU: 82664.1, 0.00973429/step Wall: 82664.1, 0.00973429/step, 7.51974 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47219000 1919.9995 10576.7467 6946.8821 84.4407 -81210.1059 565.8848 0.0000 0.0000 24416.8738 -36699.2783 310.2928 -61116.1521 -36521.4975 310.9724 -108.3115 -72.9538 349532.7106 9.1517 8.4073 PRESSURE: 47219500 -258.942 -159.744 336.106 -159.744 60.1949 -148.145 336.106 -148.145 138.087 GPRESSURE: 47219500 -204.7 -191.71 399.17 -45.9457 -19.741 -151.566 256.926 -115.419 257.894 PRESSAVG: 47219500 -1.22012 -1.17975 23.9351 -1.17975 18.541 -52.5758 23.9351 -52.5758 22.1082 GPRESSAVG: 47219500 -0.587262 -2.88022 24.1106 -2.64297 18.0434 -52.5442 23.3875 -53.3772 21.5702 TIMING: 47219500 CPU: 82669, 0.00983624/step Wall: 82669, 0.00983624/step, 7.59713 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47219500 1920.6606 10374.3687 6956.0003 90.2790 -81368.7229 687.9323 0.0000 0.0000 24383.4029 -36956.0791 309.8675 -61339.4820 -36771.6704 311.6368 -20.2201 11.1510 351159.1581 13.1430 13.0088 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 207.159 -438.413 -102.225 -438.413 -180.07 -291.183 -102.225 -291.183 50.6495 GPRESSURE: 47220000 218.079 -438.263 -225.268 -532.015 -229.041 -314.87 -63.1875 -372.163 74.0802 PRESSAVG: 47220000 -3.33596 -50.6357 44.5921 -50.6357 -28.0528 -32.3825 44.5921 -32.3825 -26.995 GPRESSAVG: 47220000 -4.83822 -48.2116 44.4374 -52.3972 -26.8718 -31.6572 41.4505 -32.7538 -26.8427 TIMING: 47220000 CPU: 82673.9, 0.00973946/step Wall: 82673.9, 0.00973946/step, 7.52103 hours remaining, 3951.871094 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: 47220000 1902.4121 10451.9493 6949.5740 81.6999 -81655.3732 805.9875 0.0000 0.0000 24649.2629 -36814.4876 313.2460 -61463.7505 -36639.8801 311.3606 25.9128 21.0396 350492.4083 -19.4612 -19.5176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47220000 LDB: ============= START OF LOAD BALANCING ============== 82677.1 LDB: ============== END OF LOAD BALANCING =============== 82677.1 LDB: =============== DONE WITH MIGRATION ================ 82677.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82677.4 LDB: Largest compute 2528 load 0.043954 is 13.3% of average load 0.330915 LDB: Average compute 0.012438 is 3.8% of average load 0.330915 LDB: TIME 82677.5 LOAD: AVG 0.330915 MAX 0.348935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82677.5 LOAD: AVG 0.330915 MAX 0.348935 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82677.5 LOAD: AVG 0.330915 MAX 0.348935 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82677.5 LDB: =============== DONE WITH MIGRATION ================ 82677.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47220500 -589.921 -196.538 -305.615 -196.538 -120.328 63.7628 -305.615 63.7628 688.37 GPRESSURE: 47220500 -365.623 -227.259 -207.985 10.5484 -140.505 138.83 -386.109 114.915 548.254 PRESSAVG: 47220500 8.04412 -30.0933 -40.0088 -30.0933 -50.5459 6.56728 -40.0088 6.56728 22.3325 GPRESSAVG: 47220500 8.16592 -32.9441 -40.1987 -29.6427 -51.3921 8.20772 -39.8603 6.64364 22.0628 TIMING: 47220500 CPU: 82678.8, 0.00977528/step Wall: 82678.8, 0.00977528/step, 7.54733 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47220500 1865.9520 10470.2837 6946.4501 79.6244 -81162.7747 566.6903 0.0000 0.0000 24474.4364 -36759.3380 311.0243 -61233.7744 -36575.7401 311.7724 -7.2931 14.0422 351123.5570 -6.7231 -7.0544 PRESSURE: 47221000 163.654 58.7144 -106.077 58.7144 76.2171 -82.6053 -106.077 -82.6053 470.57 GPRESSURE: 47221000 272.718 73.5918 -191.249 100.832 137.948 -117.991 -12.5738 -159.023 381.905 PRESSAVG: 47221000 -0.154612 -29.9812 16.433 -29.9812 6.85609 47.3057 16.433 47.3057 -16.5189 GPRESSAVG: 47221000 0.0801961 -31.0228 16.922 -30.3976 7.19718 46.9261 14.5392 48.1983 -15.3993 TIMING: 47221000 CPU: 82683.7, 0.00974312/step Wall: 82683.7, 0.00974312/step, 7.52114 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47221000 1895.3006 10436.7203 6951.4544 82.0144 -80805.7517 360.8370 0.0000 0.0000 24457.7763 -36621.6486 310.8126 -61079.4249 -36428.7538 311.4413 236.8138 264.1906 351218.7484 -3.2725 -2.7073 PRESSURE: 47221500 540.417 -155.093 -351.108 -155.093 -111.82 4.80495 -351.108 4.80495 87.094 GPRESSURE: 47221500 575.848 -93.9422 -242.954 -228.539 -68.3961 -37.305 -225.683 -98.8014 49.3037 PRESSAVG: 47221500 -30.3401 -6.22069 3.97581 -6.22069 -38.4453 -35.5442 3.97581 -35.5442 15.1544 GPRESSAVG: 47221500 -30.0603 -5.60821 4.20668 -7.83971 -38.8276 -34.213 4.8703 -37.2666 15.0357 TIMING: 47221500 CPU: 82688.6, 0.00978741/step Wall: 82688.6, 0.00978741/step, 7.55398 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47221500 1869.8651 10397.4375 6939.3005 91.1962 -81529.4310 887.8843 0.0000 0.0000 24604.0124 -36739.7349 312.6710 -61343.7473 -36570.7356 312.0275 171.8968 185.5851 351102.9634 -17.8770 -17.9507 LDB: ============= START OF LOAD BALANCING ============== 82692.7 LDB: ============== END OF LOAD BALANCING =============== 82692.7 LDB: =============== DONE WITH MIGRATION ================ 82692.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82693.1 LDB: Largest compute 140 load 0.040438 is 12.3% of average load 0.329446 LDB: Average compute 0.012483 is 3.8% of average load 0.329446 LDB: TIME 82693.1 LOAD: AVG 0.329446 MAX 0.350061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82693.1 LOAD: AVG 0.329446 MAX 0.350061 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82693.1 LOAD: AVG 0.329446 MAX 0.348833 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82693.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82693.1 PRESSURE: 47222000 291.585 34.4724 269.93 34.4724 17.8706 48.7791 269.93 48.7791 54.4526 GPRESSURE: 47222000 380.546 217.089 193.059 114.408 142.622 73.297 230.755 95.6449 -88.2945 PRESSAVG: 47222000 15.3124 37.2326 6.17467 37.2326 -60.2189 -14.1566 6.17467 -14.1566 16.6568 GPRESSAVG: 47222000 15.3306 35.0236 6.55903 38.6941 -61.2208 -15.1016 4.74745 -12.7043 15.1635 TIMING: 47222000 CPU: 82693.5, 0.00980203/step Wall: 82693.5, 0.00980203/step, 7.5639 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47222000 1924.5882 10425.2260 6934.1453 87.2284 -81356.8453 706.0692 0.0000 0.0000 24436.4765 -36843.1119 310.5419 -61279.5883 -36660.3919 311.1238 121.3026 144.9577 350715.4147 -9.4165 -10.2422 PRESSURE: 47222500 -885.977 -235.776 -14.8288 -235.776 -137.733 -187.64 -14.8288 -187.64 -343.765 GPRESSURE: 47222500 -749.897 -145.572 56.7095 -239.903 -197.682 -162.036 -2.00291 -92.7747 -391.653 PRESSAVG: 47222500 -32.732 21.7389 37.4359 21.7389 45.3028 -34.973 37.4359 -34.973 -8.79823 GPRESSAVG: 47222500 -33.0466 23.0442 35.7812 22.7346 45.01 -36.0076 40.975 -37.3882 -8.99892 TIMING: 47222500 CPU: 82698.4, 0.00980333/step Wall: 82698.4, 0.00980333/step, 7.56354 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47222500 1890.4031 10438.5755 6914.7876 95.1920 -81589.6108 698.0802 0.0000 0.0000 24339.1460 -37213.4265 309.3050 -61552.5725 -37034.1163 310.2623 -455.8250 -446.4109 350211.2589 1.2575 0.9882 PRESSURE: 47223000 -498.683 170.854 430.586 170.854 116.991 -273.606 430.586 -273.606 -41.4637 GPRESSURE: 47223000 -325.269 101.906 340.941 141.144 127.419 -235.936 381.202 -327.801 -182.282 PRESSAVG: 47223000 -7.9695 66.4358 16.761 66.4358 32.9536 61.1207 16.761 61.1207 -20.8417 GPRESSAVG: 47223000 -10.173 67.8111 16.4937 63.1765 33.4442 61.2666 14.9736 61.5061 -20.2085 TIMING: 47223000 CPU: 82703.3, 0.00980086/step Wall: 82703.3, 0.00980086/step, 7.56028 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47223000 1875.4107 10359.6755 6937.8419 101.3761 -81360.2858 531.6426 0.0000 0.0000 24559.2407 -36995.0981 312.1020 -61554.3389 -36807.7803 310.4250 -141.0518 -126.7109 350102.2395 1.3808 1.0209 LDB: ============= START OF LOAD BALANCING ============== 82708.4 LDB: ============== END OF LOAD BALANCING =============== 82708.4 LDB: =============== DONE WITH MIGRATION ================ 82708.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82708.8 LDB: Largest compute 136 load 0.042292 is 12.8% of average load 0.330329 LDB: Average compute 0.012478 is 3.8% of average load 0.330329 LDB: TIME 82708.8 LOAD: AVG 0.330329 MAX 0.363841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82708.8 LOAD: AVG 0.330329 MAX 0.363841 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82708.8 LOAD: AVG 0.330329 MAX 0.348987 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82708.8 LDB: =============== DONE WITH MIGRATION ================ 82708.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47223500 384.926 418.768 45.0378 418.768 582.775 -24.1016 45.0378 -24.1016 83.1643 GPRESSURE: 47223500 333.055 329.323 139.247 388.953 554.407 155.269 41.5863 -77.2018 225.056 PRESSAVG: 47223500 -25.1851 17.8323 19.2104 17.8323 59.6284 -48.6092 19.2104 -48.6092 -28.3319 GPRESSAVG: 47223500 -26.2286 18.9619 20.2597 18.3606 59.5605 -50.4225 17.9794 -48.5909 -26.6 TIMING: 47223500 CPU: 82708.2, 0.00986866/step Wall: 82708.2, 0.00986866/step, 7.6112 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47223500 1946.9513 10418.9115 6958.1364 84.1975 -81431.6304 777.8994 0.0000 0.0000 24457.5763 -36787.9580 310.8101 -61245.5343 -36607.5142 310.8875 350.2883 370.8397 349172.2363 2.0372 2.2439 PRESSURE: 47224000 482.308 -23.7353 15.0903 -23.7353 130.414 17.7188 15.0903 17.7188 79.026 GPRESSURE: 47224000 634.3 141.915 147.308 27.7179 -39.4574 -21.2134 -99.9394 -23.8918 97.9562 PRESSAVG: 47224000 67.3015 18.8474 30.3145 18.8474 -47.6416 4.70392 30.3145 4.70392 -20.609 GPRESSAVG: 47224000 66.6571 18.0566 30.6672 19.0122 -47.4202 5.73694 32.2046 5.97691 -19.9673 TIMING: 47224000 CPU: 82713.1, 0.00981405/step Wall: 82713.1, 0.00981405/step, 7.56772 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47224000 1943.3548 10637.2329 6958.4006 77.8807 -81640.6275 685.5284 0.0000 0.0000 24404.2279 -36934.0022 310.1321 -61338.2301 -36764.9715 310.9780 230.5827 230.9328 349878.7460 -0.3164 -0.2435 PRESSURE: 47224500 -63.8385 33.4401 -165.613 33.4401 159.289 116.301 -165.613 116.301 -340.807 GPRESSURE: 47224500 -144.009 26.4376 -283.507 -63.048 97.3779 205.991 110.67 85.5874 -155.109 PRESSAVG: 47224500 -1.6343 22.7512 23.3267 22.7512 -8.70274 11.3141 23.3267 11.3141 11.9104 GPRESSAVG: 47224500 -2.6562 21.3782 23.6111 20.607 -7.95511 9.2487 23.8879 11.2742 12.1547 TIMING: 47224500 CPU: 82718, 0.00984723/step Wall: 82718, 0.00984723/step, 7.59194 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47224500 1845.2107 10555.9613 6925.3278 91.2124 -81694.2423 769.4455 0.0000 0.0000 24406.7532 -37100.3314 310.1642 -61507.0846 -36916.6202 311.1048 -81.7855 -67.2465 349733.0654 0.5245 0.5145 LDB: ============= START OF LOAD BALANCING ============== 82724.1 LDB: ============== END OF LOAD BALANCING =============== 82724.1 LDB: =============== DONE WITH MIGRATION ================ 82724.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82724.5 LDB: Largest compute 2613 load 0.043942 is 13.4% of average load 0.329143 LDB: Average compute 0.012497 is 3.8% of average load 0.329143 LDB: TIME 82724.5 LOAD: AVG 0.329143 MAX 0.353644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82724.5 LOAD: AVG 0.329143 MAX 0.353644 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82724.5 LOAD: AVG 0.329143 MAX 0.348224 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82724.5 LDB: =============== DONE WITH MIGRATION ================ 82724.5 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 200.18 17.67 -8.335 17.67 -72.203 -25.179 -8.335 -25.179 -281.327 GPRESSURE: 47225000 260.621 -65.9066 -51.9916 -57.9447 15.384 2.56838 66.2885 -89.3575 -338.361 PRESSAVG: 47225000 -31.2583 -55.8197 48.7771 -55.8197 106.267 -51.4368 48.7771 -51.4368 12.237 GPRESSAVG: 47225000 -31.9248 -57.5169 50.3312 -56.2453 107.449 -51.2096 49.6105 -51.1948 10.9046 TIMING: 47225000 CPU: 82723, 0.0098493/step Wall: 82723, 0.00984931/step, 7.59217 hours remaining, 3951.871094 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: 47225000 1899.5104 10396.6780 6955.5526 108.6580 -81456.5602 547.2500 0.0000 0.0000 24418.8343 -37130.0769 310.3177 -61548.9112 -36956.6751 310.1623 -51.1167 -20.7854 349966.0921 29.0820 28.8097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47225000 PRESSURE: 47225500 -129.196 48.5173 -320.058 48.5173 -12.018 39.1466 -320.058 39.1466 -257.448 GPRESSURE: 47225500 -117.084 170.971 -218.662 -12.106 62.1361 67.4898 -215.994 -15.1767 -262.398 PRESSAVG: 47225500 -90.007 1.45685 -6.51365 1.45685 6.50779 54.6711 -6.51365 54.6711 -3.90922 GPRESSAVG: 47225500 -88.0406 3.28794 -5.08891 0.401679 5.714 54.7216 -7.86052 54.8404 -3.90889 TIMING: 47225500 CPU: 82727.9, 0.00983569/step Wall: 82727.9, 0.00983569/step, 7.58031 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47225500 1934.5491 10499.0068 6926.0248 86.9867 -81693.3528 723.2910 0.0000 0.0000 24310.5688 -37212.9257 308.9419 -61523.4945 -37032.6068 309.9310 -132.8873 -105.7821 350040.1389 -29.1362 -28.7452 PRESSURE: 47226000 178.801 166.085 254.328 166.085 42.6796 139.525 254.328 139.525 317.618 GPRESSURE: 47226000 171.17 33.9669 219.05 157.707 150.308 181.819 3.57579 87.9512 207.547 PRESSAVG: 47226000 -15.8045 4.40597 -30.7183 4.40597 10.4687 21.758 -30.7183 21.758 21.5316 GPRESSAVG: 47226000 -17.8366 3.56206 -32.092 8.32373 12.5416 20.6096 -30.5958 19.432 21.1518 TIMING: 47226000 CPU: 82732.8, 0.00978276/step Wall: 82732.8, 0.00978276/step, 7.53816 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47226000 1921.8366 10463.1059 6876.9925 87.0782 -81477.5960 545.2915 0.0000 0.0000 24741.7270 -36841.5642 314.4211 -61583.2912 -36656.1767 311.0308 179.6993 176.3415 349087.0242 5.3986 5.2856 PRESSURE: 47226500 50.3615 -123.386 -125.113 -123.386 -244.197 83.6925 -125.113 83.6925 211.246 GPRESSURE: 47226500 99.97 86.9313 -195.959 -364.849 -193.335 160.807 -169.873 -4.68381 196.605 PRESSAVG: 47226500 -9.5927 15.6081 6.6066 15.6081 -20.8765 -11.4317 6.6066 -11.4317 19.8923 GPRESSAVG: 47226500 -9.58083 15.1814 5.02751 14.0091 -22.4653 -9.66731 8.3331 -12.1693 19.8088 TIMING: 47226500 CPU: 82737.6, 0.00972523/step Wall: 82737.6, 0.00972523/step, 7.49248 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47226500 1962.6816 10394.9526 6850.0252 87.6714 -81593.5651 705.4705 0.0000 0.0000 24521.8803 -37070.8836 311.6272 -61592.7639 -36889.2981 310.8867 5.8034 34.4132 350531.9993 -3.5256 -4.0791 LDB: ============= START OF LOAD BALANCING ============== 82739.8 LDB: ============== END OF LOAD BALANCING =============== 82739.8 LDB: =============== DONE WITH MIGRATION ================ 82739.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82740.2 LDB: Largest compute 2514 load 0.042330 is 12.8% of average load 0.330600 LDB: Average compute 0.012510 is 3.8% of average load 0.330600 LDB: TIME 82740.2 LOAD: AVG 0.3306 MAX 0.363897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82740.2 LOAD: AVG 0.3306 MAX 0.363897 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82740.2 LOAD: AVG 0.3306 MAX 0.350246 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82740.2 LDB: =============== DONE WITH MIGRATION ================ 82740.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47227000 218.434 -337.96 647.722 -337.96 -36.1639 168.784 647.722 168.784 -60.5569 GPRESSURE: 47227000 180.75 -380.655 520.335 -365.607 178.821 184.12 379.786 96.7603 -127.521 PRESSAVG: 47227000 38.1833 1.71666 11.3323 1.71666 -8.48033 -9.14509 11.3323 -9.14509 -3.06772 GPRESSAVG: 47227000 38.8178 2.2605 11.2559 1.68444 -7.68467 -11.2783 12.4409 -9.11196 -2.54252 TIMING: 47227000 CPU: 82742.5, 0.00974178/step Wall: 82742.5, 0.00974178/step, 7.50388 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47227000 1939.4028 10423.2055 6939.4629 105.4822 -81560.8627 649.7443 0.0000 0.0000 24492.2544 -37011.3106 311.2508 -61503.5650 -36832.1433 310.6547 40.5710 77.3499 349686.1505 8.8784 9.5302 PRESSURE: 47227500 177.343 364.686 192.371 364.686 450.389 32.7762 192.371 32.7762 -257.256 GPRESSURE: 47227500 189.605 467.062 229.912 218.741 498.482 93.1684 97.0309 105.832 -276.615 PRESSAVG: 47227500 -60.0762 31.9531 -18.525 31.9531 29.7237 -19.9112 -18.525 -19.9112 6.11215 GPRESSAVG: 47227500 -59.7897 30.9606 -18.4832 30.3328 28.8209 -19.812 -16.8637 -19.5859 6.52368 TIMING: 47227500 CPU: 82747.3, 0.00971148/step Wall: 82747.3, 0.00971148/step, 7.47919 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47227500 1881.7966 10395.6760 6945.5841 98.6085 -81952.8157 798.2185 0.0000 0.0000 24462.5740 -37370.3581 310.8736 -61832.9321 -37195.4755 310.0697 123.4919 137.1575 349316.6923 -8.0801 -8.1484 PRESSURE: 47228000 -75.5272 -51.5273 -4.16964 -51.5273 -521.955 -377.418 -4.16964 -377.418 -144.246 GPRESSURE: 47228000 -211.486 5.38139 19.6386 4.59069 -381.179 -216.223 15.7967 -437.393 -56.1614 PRESSAVG: 47228000 -28.6247 23.7791 -46.7668 23.7791 -8.8264 5.3522 -46.7668 5.3522 -13.2167 GPRESSAVG: 47228000 -26.6641 23.4449 -48.1211 24.9261 -9.11197 5.94334 -49.9358 7.03667 -14.6316 TIMING: 47228000 CPU: 82752.2, 0.00977595/step Wall: 82752.2, 0.00977595/step, 7.52748 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47228000 1922.4458 10520.3218 6910.8644 87.8679 -81953.5873 807.7157 0.0000 0.0000 24389.7445 -37314.6273 309.9480 -61704.3717 -37149.8310 309.2116 -247.2427 -216.2752 350820.0068 -16.8893 -16.8026 LDB: ============= START OF LOAD BALANCING ============== 82755.4 LDB: ============== END OF LOAD BALANCING =============== 82755.4 LDB: =============== DONE WITH MIGRATION ================ 82755.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82755.8 LDB: Largest compute 2514 load 0.042134 is 12.8% of average load 0.330111 LDB: Average compute 0.012471 is 3.8% of average load 0.330111 LDB: TIME 82755.8 LOAD: AVG 0.330111 MAX 0.348725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82755.8 LOAD: AVG 0.330111 MAX 0.348725 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82755.8 LOAD: AVG 0.330111 MAX 0.348725 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82755.8 LDB: =============== DONE WITH MIGRATION ================ 82755.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47228500 -73.2487 -399.491 -51.7726 -399.491 -292.748 -288.68 -51.7726 -288.68 -63.3675 GPRESSURE: 47228500 -0.120952 -299.401 -71.9915 -254.479 -312.092 -224.806 53.4249 -311.059 -50.2463 PRESSAVG: 47228500 -10.2112 -8.10153 -30.3397 -8.10153 58.8423 38.651 -30.3397 38.651 20.0557 GPRESSAVG: 47228500 -10.0243 -9.55753 -30.2862 -8.71128 59.5174 38.4765 -28.7207 37.0483 17.0833 TIMING: 47228500 CPU: 82757.1, 0.00978136/step Wall: 82757.1, 0.00978136/step, 7.53029 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47228500 1924.9834 10472.8501 6905.0685 86.8916 -81647.5310 680.5547 0.0000 0.0000 24189.7556 -37387.4272 307.4066 -61577.1828 -37208.2458 309.2369 -143.1215 -120.8197 350402.7081 22.8956 22.1921 PRESSURE: 47229000 -275.095 132.712 -95.5561 132.712 -38.0922 -65.7261 -95.5561 -65.7261 221.603 GPRESSURE: 47229000 -38.3022 100.598 -135.662 199.53 -88.643 8.5341 -24.2773 -178.431 150.193 PRESSAVG: 47229000 -38.1871 66.5423 21.394 66.5423 24.6137 21.203 21.394 21.203 -18.2278 GPRESSAVG: 47229000 -37.5691 67.2517 21.4858 65.7061 23.3784 22.8981 21.8527 22.9339 -19.2023 TIMING: 47229000 CPU: 82762, 0.00975431/step Wall: 82762, 0.00975431/step, 7.50811 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47229000 1867.7852 10399.4433 6932.1867 87.2100 -81666.9622 683.6389 0.0000 0.0000 24219.3630 -37477.3351 307.7828 -61696.6981 -37301.3873 308.5093 -30.5283 7.7491 350873.6661 -10.6004 -11.1310 PRESSURE: 47229500 -451.931 -302.346 -170.859 -302.346 -59.8229 -2.00522 -170.859 -2.00522 -126.319 GPRESSURE: 47229500 -447.735 -96.6321 -210.969 -196.6 -14.6862 42.7588 -211.3 -110.63 -82.7685 PRESSAVG: 47229500 -96.7574 24.2176 -14.0564 24.2176 107.773 -13.7778 -14.0564 -13.7778 19.2068 GPRESSAVG: 47229500 -96.0895 24.1119 -13.0497 24.2485 108.68 -14.5275 -14.9807 -14.6083 18.717 TIMING: 47229500 CPU: 82766.9, 0.00979193/step Wall: 82766.9, 0.00979193/step, 7.53571 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47229500 1921.7766 10360.9650 6864.5794 90.2419 -81621.1346 649.2458 0.0000 0.0000 24247.7869 -37486.5389 308.1440 -61734.3258 -37297.1721 309.3519 -212.6910 -181.7300 349096.1075 10.0742 10.4357 LDB: ============= START OF LOAD BALANCING ============== 82771.1 LDB: ============== END OF LOAD BALANCING =============== 82771.1 LDB: =============== DONE WITH MIGRATION ================ 82771.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82771.4 LDB: Largest compute 2528 load 0.042074 is 12.7% of average load 0.330376 LDB: Average compute 0.012488 is 3.8% of average load 0.330376 LDB: TIME 82771.4 LOAD: AVG 0.330376 MAX 0.359851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82771.5 LOAD: AVG 0.330376 MAX 0.359851 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82771.5 LOAD: AVG 0.330376 MAX 0.349178 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82771.5 LDB: =============== DONE WITH MIGRATION ================ 82771.5 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 -200.55 59.1527 -125.933 59.1527 -523.744 -138.794 -125.933 -138.794 -790.238 GPRESSURE: 47230000 -241.111 83.336 11.1864 121.611 -386.015 -2.34756 -30.7895 -72.3488 -839.081 PRESSAVG: 47230000 -44.4892 24.5076 -13.3319 24.5076 80.1838 -42.5256 -13.3319 -42.5256 10.8143 GPRESSAVG: 47230000 -45.0797 26.6176 -13.0494 25.19 81.8459 -43.1147 -12.3358 -43.7873 10.4888 TIMING: 47230000 CPU: 82771.8, 0.00982288/step Wall: 82771.8, 0.00982288/step, 7.55816 hours remaining, 3951.871094 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: 47230000 1906.0246 10562.4689 6925.2011 78.6775 -81359.8430 460.3507 0.0000 0.0000 24369.9095 -37057.2106 309.6960 -61427.1202 -36884.8282 309.9415 -504.8441 -488.7355 350526.3724 15.5030 15.7516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47230000 PRESSURE: 47230500 387.439 241.701 97.098 241.701 -0.150492 225.334 97.098 225.334 784.701 GPRESSURE: 47230500 302.529 255.632 -26.9072 217.244 233.279 130.175 87.779 113.731 703.047 PRESSAVG: 47230500 -28.1966 39.5097 -14.7939 39.5097 65.3529 80.537 -14.7939 80.537 -53.6707 GPRESSAVG: 47230500 -28.4215 38.5402 -14.5383 38.4906 64.097 78.64 -14.1565 82.0885 -53.9321 TIMING: 47230500 CPU: 82776.7, 0.00979753/step Wall: 82776.7, 0.00979753/step, 7.5373 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47230500 1885.2772 10394.0306 6995.0124 98.2900 -81949.6905 880.9187 0.0000 0.0000 24277.2959 -37418.8657 308.5190 -61696.1616 -37245.5846 309.8432 390.6633 412.9520 349206.4874 -5.5048 -6.0855 PRESSURE: 47231000 150.216 -42.3485 -147.155 -42.3485 674.989 -158.522 -147.155 -158.522 317.936 GPRESSURE: 47231000 235.91 140.494 -94.8891 -161.473 655.251 -337.101 -360.469 4.38515 309.988 PRESSAVG: 47231000 -86.5868 70.7768 -80.4962 70.7768 75.2011 4.12609 -80.4962 4.12609 -25.3427 GPRESSAVG: 47231000 -85.6207 69.8018 -80.1748 71.6785 75.9805 5.85409 -81.0823 4.68427 -25.4358 TIMING: 47231000 CPU: 82781.6, 0.00980983/step Wall: 82781.6, 0.00980983/step, 7.54539 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47231000 1936.3772 10325.5703 6996.2586 89.0348 -81564.8146 623.3887 0.0000 0.0000 24184.9730 -37409.2120 307.3458 -61594.1849 -37235.4172 309.0145 381.0472 400.3831 349170.4876 -12.2428 -11.6920 LDB: ============= START OF LOAD BALANCING ============== 82786.8 LDB: ============== END OF LOAD BALANCING =============== 82786.8 LDB: =============== DONE WITH MIGRATION ================ 82786.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82787.2 LDB: Largest compute 2528 load 0.043454 is 13.1% of average load 0.330532 LDB: Average compute 0.012488 is 3.8% of average load 0.330532 LDB: TIME 82787.2 LOAD: AVG 0.330532 MAX 0.352258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82787.2 LOAD: AVG 0.330532 MAX 0.352258 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82787.2 LOAD: AVG 0.330532 MAX 0.348812 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82787.2 LDB: =============== DONE WITH MIGRATION ================ 82787.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47231500 -324.353 99.1231 -333.284 99.1231 193.208 192.471 -333.284 192.471 105.348 GPRESSURE: 47231500 -352.727 254.266 -239.493 180.606 296.508 149.584 -339.225 204.358 129.437 PRESSAVG: 47231500 -17.7597 66.0723 -47.64 66.0723 67.6351 -45.7532 -47.64 -45.7532 -4.56473 GPRESSAVG: 47231500 -18.6643 66.9793 -48.4336 63.6495 67.0527 -47.0357 -48.1079 -47.1576 -4.21523 TIMING: 47231500 CPU: 82786.5, 0.00986337/step Wall: 82786.5, 0.00986337/step, 7.58521 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47231500 1912.9522 10525.9797 6908.0771 106.3559 -81474.2103 664.1613 0.0000 0.0000 24386.6510 -36970.0331 309.9087 -61356.6841 -36792.9804 310.1642 -8.5986 24.4060 350281.7736 15.1036 14.7244 PRESSURE: 47232000 76.6756 267.414 -16.5736 267.414 365.606 -19.943 -16.5736 -19.943 264.096 GPRESSURE: 47232000 158.826 252.181 -65.0185 180.889 434.157 -116.685 -97.5428 1.57275 235.917 PRESSAVG: 47232000 -17.8222 95.933 -32.1072 95.933 -22.8989 38.1541 -32.1072 38.1541 -13.5666 GPRESSAVG: 47232000 -17.6639 94.8001 -32.4432 98.2825 -24.3633 38.6186 -32.8486 38.2632 -13.2857 TIMING: 47232000 CPU: 82791.5, 0.00986533/step Wall: 82791.5, 0.00986533/step, 7.58534 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47232000 1896.0849 10530.8296 6976.7518 82.5460 -81435.9140 684.7343 0.0000 0.0000 24353.2455 -36911.7220 309.4842 -61264.9675 -36726.0569 310.3962 235.4590 276.2999 349886.8859 -18.0959 -18.4376 PRESSURE: 47232500 27.53 166.576 235.648 166.576 55.8069 -417.851 235.648 -417.851 -83.8613 GPRESSURE: 47232500 0.520034 257.919 239.134 289.728 37.4106 -453.478 244.117 -340.753 57.3832 PRESSAVG: 47232500 4.9641 128.168 -28.7281 128.168 50.1642 5.37457 -28.7281 5.37457 12.5806 GPRESSAVG: 47232500 3.83369 129.664 -30.3292 127.09 50.18 4.95554 -27.8162 4.22751 11.5311 TIMING: 47232500 CPU: 82796.4, 0.00980943/step Wall: 82796.4, 0.00980943/step, 7.541 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47232500 1948.6799 10558.6681 6935.1246 97.2597 -81768.6861 740.0297 0.0000 0.0000 24451.7343 -37037.1899 310.7358 -61488.9242 -36852.8274 310.5945 -0.1748 31.7713 350527.8978 22.5696 21.8483 LDB: ============= START OF LOAD BALANCING ============== 82802.5 LDB: ============== END OF LOAD BALANCING =============== 82802.5 LDB: =============== DONE WITH MIGRATION ================ 82802.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82802.9 LDB: Largest compute 2614 load 0.043169 is 13.1% of average load 0.329006 LDB: Average compute 0.012471 is 3.8% of average load 0.329006 LDB: TIME 82802.9 LOAD: AVG 0.329006 MAX 0.355494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82802.9 LOAD: AVG 0.329006 MAX 0.355494 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82802.9 LOAD: AVG 0.329006 MAX 0.347582 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82802.9 LDB: =============== DONE WITH MIGRATION ================ 82802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47233000 188.105 -94.5223 -100.819 -94.5223 172.788 280.042 -100.819 280.042 -386.691 GPRESSURE: 47233000 221.005 76.9615 -139.091 -23.6969 96.8354 251.572 68.9908 100.665 -252.559 PRESSAVG: 47233000 -70.8408 83.0148 -28.6696 83.0148 -3.42409 1.45689 -28.6696 1.45689 -14.2835 GPRESSAVG: 47233000 -71.0586 83.3015 -26.9095 83.7103 -4.25584 2.31294 -29.3118 -0.427589 -14.5035 TIMING: 47233000 CPU: 82801.3, 0.00981169/step Wall: 82801.3, 0.00981169/step, 7.54137 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47233000 1851.8054 10430.1449 6933.2334 96.7616 -81639.4086 734.2255 0.0000 0.0000 24569.7920 -37023.4459 312.2361 -61593.2378 -36841.6288 310.0400 -8.5994 21.7607 349905.6474 -29.5161 -29.9393 PRESSURE: 47233500 -299.197 401.519 154.021 401.519 -613.748 -195.31 154.021 -195.31 -434.955 GPRESSURE: 47233500 -398.228 287.183 125.151 555.637 -541.397 -275.408 41.0106 -158.66 -321.217 PRESSAVG: 47233500 -28.2864 96.0228 -31.1821 96.0228 58.6472 -19.8035 -31.1821 -19.8035 18.4003 GPRESSAVG: 47233500 -28.3721 93.8587 -30.9903 95.8667 57.7442 -18.9023 -33.8983 -18.1646 18.0905 TIMING: 47233500 CPU: 82806.2, 0.00978534/step Wall: 82806.2, 0.00978534/step, 7.51976 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47233500 1967.5356 10516.5973 6862.7590 100.6332 -81469.1806 448.5476 0.0000 0.0000 24558.7443 -37014.3636 312.0957 -61573.1079 -36837.5059 310.3389 -449.3002 -420.2807 349987.6862 16.2537 15.8209 PRESSURE: 47234000 149.506 -133.154 -237.729 -133.154 227.154 398.345 -237.729 398.345 429.022 GPRESSURE: 47234000 181.149 6.35973 -200.124 -48.7801 198.233 298.165 -167.827 247.816 469.421 PRESSAVG: 47234000 -22.8729 12.0349 51.3683 12.0349 -5.98879 0.768113 51.3683 0.768113 -15.3286 GPRESSAVG: 47234000 -22.9216 11.2057 51.5716 12.4125 -5.12924 2.72906 52.4 -2.09152 -15.1306 TIMING: 47234000 CPU: 82811, 0.00968338/step Wall: 82811, 0.00968338/step, 7.44007 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47234000 1851.9079 10522.5821 6904.6207 96.2622 -81469.3630 620.1041 0.0000 0.0000 24373.3145 -37100.5716 309.7393 -61473.8861 -36927.0356 310.2527 268.5606 282.9339 350611.7038 -14.7301 -14.3938 PRESSURE: 47234500 -81.9793 136.898 316.977 136.898 433.923 -458.362 316.977 -458.362 273.389 GPRESSURE: 47234500 20.5794 197.496 339.166 -139.528 357.049 -600.411 222.732 -222.522 222.436 PRESSAVG: 47234500 -48.0422 -15.099 92.1435 -15.099 16.9883 -14.6906 92.1435 -14.6906 -14.8782 GPRESSAVG: 47234500 -48.4904 -14.8721 93.0973 -15.4189 17.5851 -15.1195 90.0586 -14.9562 -15.848 TIMING: 47234500 CPU: 82815.8, 0.00958619/step Wall: 82815.8, 0.00958619/step, 7.36406 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47234500 1917.5787 10462.8175 6894.0397 80.2123 -81547.9876 787.2059 0.0000 0.0000 24314.9224 -37091.2111 308.9972 -61406.1335 -36915.6515 309.6930 208.4442 200.0214 349714.3607 -15.3107 -15.5844 LDB: ============= START OF LOAD BALANCING ============== 82818 LDB: ============== END OF LOAD BALANCING =============== 82818 LDB: =============== DONE WITH MIGRATION ================ 82818 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82818.4 LDB: Largest compute 132 load 0.041494 is 12.6% of average load 0.329206 LDB: Average compute 0.012469 is 3.8% of average load 0.329206 LDB: TIME 82818.4 LOAD: AVG 0.329206 MAX 0.363181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82818.4 LOAD: AVG 0.329206 MAX 0.363181 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82818.4 LOAD: AVG 0.329206 MAX 0.348324 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82818.4 LDB: =============== DONE WITH MIGRATION ================ 82818.4 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 276.138 237.231 -64.2425 237.231 -139.874 -10.5661 -64.2425 -10.5661 275.353 GPRESSURE: 47235000 296.979 99.2078 -131.332 202.573 -41.4511 47.2847 0.421102 -144.744 210.881 PRESSAVG: 47235000 -33.6254 54.5162 -2.07167 54.5162 -2.94065 -8.27664 -2.07167 -8.27664 -10.6591 GPRESSAVG: 47235000 -34.483 53.389 -3.69048 55.1089 -3.67522 -8.9933 -0.76132 -7.82209 -8.73743 TIMING: 47235000 CPU: 82820.7, 0.0097144/step Wall: 82820.7, 0.0097144/step, 7.4612 hours remaining, 3951.871094 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: 47235000 1859.1488 10529.6786 6909.8903 90.1383 -81290.1685 542.6108 0.0000 0.0000 24308.0325 -37050.6693 308.9096 -61358.7017 -36878.9193 310.5529 137.2056 155.4695 350628.4777 -15.7417 -15.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47235000 PRESSURE: 47235500 -85.4595 221.759 158.371 221.759 114.672 27.4215 158.371 27.4215 276.036 GPRESSURE: 47235500 -8.3508 253.268 114.23 158.676 81.6884 -82.0116 174.372 97.1654 250.396 PRESSAVG: 47235500 22.0416 22.6309 -50.9558 22.6309 -44.9163 -5.61517 -50.9558 -5.61517 -15.432 GPRESSAVG: 47235500 22.4749 22.5226 -52.1889 23.5099 -46.3915 -7.65537 -48.9088 -4.13274 -15.9957 TIMING: 47235500 CPU: 82825.5, 0.00971952/step Wall: 82825.5, 0.00971952/step, 7.46378 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47235500 1895.2345 10395.1172 6894.6907 79.7388 -81472.7348 431.0985 0.0000 0.0000 24358.5872 -37418.2679 309.5521 -61776.8551 -37240.3610 309.6659 101.7498 107.9112 349911.5920 -12.7689 -13.3041 PRESSURE: 47236000 -17.8616 160.755 108.25 160.755 -119.8 109.649 108.25 109.649 666.803 GPRESSURE: 47236000 56.3141 11.5642 132.972 145.037 -125.766 166.688 17.9401 96.396 661.107 PRESSAVG: 47236000 1.27017 74.4476 43.0527 74.4476 -24.2374 -9.85376 43.0527 -9.85376 6.814 GPRESSAVG: 47236000 1.00871 74.2314 41.848 76.6206 -26.2602 -8.45443 42.974 -12.9562 7.21266 TIMING: 47236000 CPU: 82830.4, 0.00973926/step Wall: 82830.4, 0.00973926/step, 7.47759 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47236000 1885.3491 10366.3568 6922.1101 80.6286 -81370.1448 458.9682 0.0000 0.0000 24148.8525 -37507.8794 306.8868 -61656.7320 -37321.9448 307.4721 176.3807 197.2183 349081.7797 -5.3844 -6.0130 LDB: ============= START OF LOAD BALANCING ============== 82833.6 LDB: ============== END OF LOAD BALANCING =============== 82833.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82833.6 LDB: ============= START OF LOAD BALANCING ============== 82834 LDB: Largest compute 132 load 0.042937 is 13.0% of average load 0.329520 LDB: Average compute 0.012498 is 3.8% of average load 0.329520 LDB: TIME 82834 LOAD: AVG 0.32952 MAX 0.360668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82834 LOAD: AVG 0.32952 MAX 0.360668 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82834 LOAD: AVG 0.32952 MAX 0.348264 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82834 LDB: =============== DONE WITH MIGRATION ================ 82834 Info: useSync: 1 useProxySync: 0 PRESSURE: 47236500 -306.161 -75.8185 -63.9266 -75.8185 3.65095 508.007 -63.9266 508.007 -11.7493 GPRESSURE: 47236500 -243.704 -43.5081 -77.9216 195.228 -3.3171 476.573 -74.6753 388.052 -55.3816 PRESSAVG: 47236500 6.48534 3.74519 -22.8429 3.74519 -17.0406 17.0279 -22.8429 17.0279 24.3897 GPRESSAVG: 47236500 5.92878 5.61466 -22.7874 2.93189 -17.2109 16.3709 -26.2908 17.7411 23.551 TIMING: 47236500 CPU: 82835.3, 0.00980559/step Wall: 82835.3, 0.00980559/step, 7.52716 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47236500 1954.0130 10390.4503 6976.0326 91.7825 -81670.8124 625.6733 0.0000 0.0000 24300.3937 -37332.4671 308.8126 -61632.8607 -37154.6186 308.8871 -104.7533 -100.8010 349406.9230 4.6115 4.0896 PRESSURE: 47237000 37.0049 -139.854 -444.15 -139.854 504.298 -163.268 -444.15 -163.268 -52.9227 GPRESSURE: 47237000 138.875 -76.1916 -365.02 -102.149 311.486 -99.8404 -396.469 -214.026 118.358 PRESSAVG: 47237000 -63.0854 67.9871 -40.6349 67.9871 26.217 -33.7792 -40.6349 -33.7792 2.04204 GPRESSAVG: 47237000 -63.307 68.1998 -39.8877 70.0385 26.1166 -32.9203 -38.5905 -34.6867 2.03025 TIMING: 47237000 CPU: 82840.2, 0.00980028/step Wall: 82840.2, 0.00980028/step, 7.52171 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47237000 1908.7854 10461.1717 6900.2359 82.7668 -81359.7102 575.3264 0.0000 0.0000 24384.1667 -37047.2574 309.8772 -61431.4241 -36878.7500 309.3811 162.7935 189.5730 349155.2341 -11.6088 -11.7201 PRESSURE: 47237500 -536.795 -23.566 -177.998 -23.566 685.372 95.411 -177.998 95.411 266.762 GPRESSURE: 47237500 -309.763 -5.56014 -46.2319 -8.20174 493.99 -43.1632 -420.351 58.6319 305.298 PRESSAVG: 47237500 -44.8539 12.4036 -0.94397 12.4036 63.5259 -11.3435 -0.94397 -11.3435 -7.0454 GPRESSAVG: 47237500 -47.6259 12.0223 -1.12833 13.3246 63.6877 -12.8677 0.333664 -11.5861 -7.37336 TIMING: 47237500 CPU: 82845.1, 0.00975219/step Wall: 82845.1, 0.00975219/step, 7.48345 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47237500 1953.0454 10425.8366 6908.6246 87.0372 -81484.0336 618.8780 0.0000 0.0000 24354.3147 -37136.2970 309.4978 -61490.6117 -36959.7708 310.3954 138.4460 163.1750 349925.7871 3.8755 2.8961 LDB: ============= START OF LOAD BALANCING ============== 82849.2 LDB: ============== END OF LOAD BALANCING =============== 82849.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82849.2 LDB: ============= START OF LOAD BALANCING ============== 82849.6 LDB: Largest compute 2504 load 0.043417 is 13.1% of average load 0.331191 LDB: Average compute 0.012484 is 3.8% of average load 0.331191 LDB: TIME 82849.6 LOAD: AVG 0.331191 MAX 0.349852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82849.6 LOAD: AVG 0.331191 MAX 0.349852 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82849.6 LOAD: AVG 0.331191 MAX 0.349852 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82849.6 LDB: =============== DONE WITH MIGRATION ================ 82849.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47238000 85.5672 145.532 238.889 145.532 -41.6142 328.081 238.889 328.081 -194.036 GPRESSURE: 47238000 126.88 209.098 254.894 53.2878 -83.0469 297.293 307.729 252.86 -162.811 PRESSAVG: 47238000 -112.342 -46.7398 -0.382429 -46.7398 101.455 -31.0828 -0.382429 -31.0828 15.0966 GPRESSAVG: 47238000 -113.159 -46.0118 -1.80187 -46.9126 100.96 -30.4144 2.05804 -33.2168 14.4887 TIMING: 47238000 CPU: 82850, 0.0097892/step Wall: 82850, 0.0097892/step, 7.51049 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47238000 1899.2386 10463.2866 6937.5256 99.5315 -81066.6191 404.1434 0.0000 0.0000 24304.1778 -36958.7156 308.8607 -61262.8934 -36792.7796 310.3013 -50.0276 -39.6595 350009.3057 1.4030 0.7633 PRESSURE: 47238500 -103.998 215.735 -53.372 215.735 92.366 104.933 -53.372 104.933 -62.8755 GPRESSURE: 47238500 -50.3883 72.8334 5.54379 25.5607 35.4908 287.665 -127.329 4.65303 -0.895333 PRESSAVG: 47238500 -38.2145 -30.4914 13.6753 -30.4914 101.145 -17.5317 13.6753 -17.5317 0.405515 GPRESSAVG: 47238500 -37.8577 -30.7012 13.7803 -30.6596 99.6809 -18.3483 13.9 -18.2562 0.255885 TIMING: 47238500 CPU: 82854.8, 0.00972216/step Wall: 82854.8, 0.00972216/step, 7.45771 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47238500 1946.2019 10420.8699 6959.2212 90.3429 -81602.4414 677.7036 0.0000 0.0000 24422.4549 -37085.6469 310.3637 -61508.1019 -36903.9165 311.1109 -24.8359 -5.2643 348868.0029 21.1121 20.6930 PRESSURE: 47239000 -359.922 56.43 -55.5686 56.43 -266.536 60.0312 -55.5686 60.0312 -736.291 GPRESSURE: 47239000 -304.559 -28.5046 -83.1825 107.603 -226.79 -18.9695 183.816 76.191 -747.273 PRESSAVG: 47239000 -84.4696 16.2693 27.5354 16.2693 67.6742 17.2138 27.5354 17.2138 22.3526 GPRESSAVG: 47239000 -87.2875 16.4616 26.7503 16.7805 67.4724 17.5549 27.0384 16.8359 21.176 TIMING: 47239000 CPU: 82859.7, 0.00976989/step Wall: 82859.7, 0.00976989/step, 7.49296 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47239000 1888.8029 10397.0881 6888.6173 85.8899 -81504.9686 516.4621 0.0000 0.0000 24412.9096 -37315.1986 310.2424 -61728.1083 -37135.0423 310.1677 -454.2495 -426.2074 349406.4771 1.8524 0.4536 LDB: ============= START OF LOAD BALANCING ============== 82864.9 LDB: ============== END OF LOAD BALANCING =============== 82864.9 LDB: =============== DONE WITH MIGRATION ================ 82864.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82865.3 LDB: Largest compute 132 load 0.042701 is 12.9% of average load 0.330816 LDB: Average compute 0.012448 is 3.8% of average load 0.330816 LDB: TIME 82865.3 LOAD: AVG 0.330816 MAX 0.350991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82865.3 LOAD: AVG 0.330816 MAX 0.350991 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82865.3 LOAD: AVG 0.330816 MAX 0.350164 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82865.3 LDB: =============== DONE WITH MIGRATION ================ 82865.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47239500 -549.455 -117.377 -245.015 -117.377 -37.4514 390.959 -245.015 390.959 -674.163 GPRESSURE: 47239500 -555.544 -11.8053 -210.929 -194.534 -98.34 227.738 -157.349 318.328 -518.041 PRESSAVG: 47239500 25.1301 44.9489 -20.6581 44.9489 46.0016 -8.85262 -20.6581 -8.85262 3.6601 GPRESSAVG: 47239500 26.367 46.7185 -19.4511 44.6651 43.7124 -9.26958 -20.1627 -8.06982 3.45227 TIMING: 47239500 CPU: 82864.6, 0.00982183/step Wall: 82864.6, 0.00982183/step, 7.53143 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47239500 1869.2332 10395.4352 6932.6000 93.0465 -81634.0678 482.5247 0.0000 0.0000 24383.0832 -37478.1449 309.8634 -61861.2280 -37303.9418 309.2084 -420.3565 -390.6417 349125.3674 24.9306 24.5106 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 -725.867 -31.7502 161.535 -31.7502 -518.106 110.658 161.535 110.658 353.804 GPRESSURE: 47240000 -639.066 147.804 166.78 46.8903 -445.733 161.551 -254.708 280.965 258.033 PRESSAVG: 47240000 -20.3606 23.519 -25.1823 23.519 62.7626 -22.8647 -25.1823 -22.8647 1.53329 GPRESSAVG: 47240000 -17.7123 21.7174 -26.1488 23.3797 62.7269 -21.0785 -24.4769 -21.2945 2.28041 TIMING: 47240000 CPU: 82869.5, 0.00981978/step Wall: 82869.5, 0.00981978/step, 7.5285 hours remaining, 3951.871094 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: 47240000 1952.7863 10652.7724 6928.4335 99.6415 -81255.4631 323.4468 0.0000 0.0000 24325.0098 -36973.3728 309.1254 -61298.3825 -36798.1277 310.1583 -296.7229 -275.5886 349448.8581 14.6451 15.7650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47240000 PRESSURE: 47240500 365.575 67.7183 41.3584 67.7183 492.389 -8.98685 41.3584 -8.98685 -64.4923 GPRESSURE: 47240500 274.21 -32.3475 25.0711 214.363 674.135 -46.904 50.4994 -79.1073 -97.3089 PRESSAVG: 47240500 -2.20226 -14.992 -29.453 -14.992 12.8676 9.9677 -29.453 9.9677 -14.0808 GPRESSAVG: 47240500 -3.61485 -13.2231 -29.2706 -15.2217 12.7765 9.63205 -29.2459 10.0481 -13.3326 TIMING: 47240500 CPU: 82874.4, 0.00975168/step Wall: 82874.4, 0.00975168/step, 7.47493 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47240500 1901.2224 10544.2262 6923.0269 97.6625 -81506.7061 636.6828 0.0000 0.0000 24288.7924 -37115.0930 308.6651 -61403.8854 -36941.1552 310.2828 264.4906 283.6787 350006.8644 -1.1385 -1.3903 LDB: ============= START OF LOAD BALANCING ============== 82880.5 LDB: ============== END OF LOAD BALANCING =============== 82880.5 LDB: =============== DONE WITH MIGRATION ================ 82880.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82880.9 LDB: Largest compute 2503 load 0.042913 is 13.0% of average load 0.330742 LDB: Average compute 0.012472 is 3.8% of average load 0.330742 LDB: TIME 82880.9 LOAD: AVG 0.330742 MAX 0.36057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82880.9 LOAD: AVG 0.330742 MAX 0.36057 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82880.9 LOAD: AVG 0.330742 MAX 0.349995 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82880.9 LDB: =============== DONE WITH MIGRATION ================ 82880.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47241000 -216.851 -189.278 -154.817 -189.278 -13.1878 -174.778 -154.817 -174.778 -656.187 GPRESSURE: 47241000 -173.436 -284.894 -104.537 -51.6017 -13.9105 -173.142 -206.521 -124.096 -600.454 PRESSAVG: 47241000 -56.592 -9.75288 -20.9048 -9.75288 27.7895 -3.40814 -20.9048 -3.40814 -9.83762 GPRESSAVG: 47241000 -55.4965 -9.87806 -19.5412 -7.92596 26.2925 -6.07332 -21.513 -3.5583 -10.506 TIMING: 47241000 CPU: 82879.3, 0.00982131/step Wall: 82879.3, 0.00982131/step, 7.52695 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47241000 1926.3756 10273.7762 6891.0808 86.6833 -81730.1786 690.5693 0.0000 0.0000 24293.7539 -37567.9394 308.7282 -61861.6933 -37385.9921 309.1336 -295.4088 -262.5998 349504.1909 -12.8800 -13.2367 PRESSURE: 47241500 113.34 18.2074 -201.37 18.2074 -366.851 7.44181 -201.37 7.44181 80.0238 GPRESSURE: 47241500 35.8148 3.55824 -497.574 251.707 -253.35 -50.3835 -110.348 193.154 21.274 PRESSAVG: 47241500 -8.02373 22.6877 26.4104 22.6877 -15.1907 14.2392 26.4104 14.2392 -48.9104 GPRESSAVG: 47241500 -7.83067 22.4312 26.5945 24.309 -15.3642 15.5327 26.0084 13.0009 -49.2845 TIMING: 47241500 CPU: 82884.2, 0.00974828/step Wall: 82884.2, 0.00974828/step, 7.46962 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47241500 1929.6955 10437.4593 6979.8270 81.4205 -81620.3243 735.6461 0.0000 0.0000 24420.4802 -37035.7957 310.3386 -61456.2759 -36849.6308 309.4824 -57.8289 -65.4203 348725.3876 -24.0416 -24.1598 PRESSURE: 47242000 -61.4408 133.428 -143.578 133.428 -4.1663 -105.953 -143.578 -105.953 -379.172 GPRESSURE: 47242000 -4.13409 136.186 -104.114 106.295 2.41274 -99.2303 -53.4218 -84.7406 -390.736 PRESSAVG: 47242000 -11.2952 41.7273 -31.0844 41.7273 24.9263 44.5644 -31.0844 44.5644 20.2989 GPRESSAVG: 47242000 -11.3838 40.3649 -30.209 41.8969 24.3359 44.2139 -31.5173 43.966 19.7733 TIMING: 47242000 CPU: 82889.1, 0.00974827/step Wall: 82889.1, 0.00974827/step, 7.46826 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47242000 1945.8759 10472.9844 6856.4438 88.9115 -81436.7737 596.3385 0.0000 0.0000 24155.4978 -37320.7218 306.9712 -61476.2196 -37151.0397 309.7770 -148.2596 -130.8191 350492.7481 11.3100 10.9084 PRESSURE: 47242500 -445.69 73.2738 219.764 73.2738 210.33 -16.8406 219.764 -16.8406 -57.2763 GPRESSURE: 47242500 -281.027 28.4038 54.8623 71.7466 171.193 46.7756 135.488 182.669 -111.304 PRESSAVG: 47242500 20.5746 40.1189 -12.2716 40.1189 -22.4562 -70.5272 -12.2716 -70.5272 -13.8517 GPRESSAVG: 47242500 21.5443 41.5359 -11.8914 41.007 -21.249 -71.4421 -14.3683 -71.0263 -15.1165 TIMING: 47242500 CPU: 82894, 0.00974029/step Wall: 82894, 0.00974029/step, 7.46079 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47242500 1857.8905 10437.3819 6906.8855 76.9195 -81280.4008 426.3954 0.0000 0.0000 24538.1795 -37036.7486 311.8344 -61574.9281 -36855.4647 310.2999 -97.5454 -73.7123 348902.7220 -5.2445 -4.9404 LDB: ============= START OF LOAD BALANCING ============== 82896.1 LDB: ============== END OF LOAD BALANCING =============== 82896.1 LDB: =============== DONE WITH MIGRATION ================ 82896.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82896.5 LDB: Largest compute 2528 load 0.043427 is 13.1% of average load 0.332719 LDB: Average compute 0.012539 is 3.8% of average load 0.332719 LDB: TIME 82896.5 LOAD: AVG 0.332719 MAX 0.365646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82896.5 LOAD: AVG 0.332719 MAX 0.365646 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82896.5 LOAD: AVG 0.332719 MAX 0.352042 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82896.5 LDB: =============== DONE WITH MIGRATION ================ 82896.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47243000 864.174 109.402 52.3808 109.402 -245.987 161.823 52.3808 161.823 -221.214 GPRESSURE: 47243000 781.348 157.434 179.536 15.4668 -106.129 224.284 -38.257 -2.20565 -264.278 PRESSAVG: 47243000 48.9573 37.1306 -32.6577 37.1306 0.254126 -50.2795 -32.6577 -50.2795 -11.5415 GPRESSAVG: 47243000 47.6831 34.3442 -33.4337 37.4025 -2.37128 -49.7515 -35.1739 -51.5744 -11.3355 TIMING: 47243000 CPU: 82898.9, 0.00982839/step Wall: 82898.9, 0.00982839/step, 7.52691 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47243000 1934.3048 10373.3028 6951.8168 92.3659 -81574.2541 615.9952 0.0000 0.0000 24390.8039 -37215.6646 309.9615 -61606.4686 -37040.6419 310.0131 132.3242 136.9802 350015.7966 12.5567 11.3254 PRESSURE: 47243500 245.435 -6.17673 268.262 -6.17673 -107.622 67.4586 268.262 67.4586 -441.278 GPRESSURE: 47243500 404.779 -94.5928 356.412 58.2458 -99.1459 -35.6016 375.372 -93.1246 -460.267 PRESSAVG: 47243500 -1.6134 46.5111 -25.3567 46.5111 55.8264 -4.71945 -25.3567 -4.71945 18.2749 GPRESSAVG: 47243500 -0.976508 44.4349 -24.7322 48.0458 56.6533 -4.90148 -24.2321 -4.13213 18.4021 TIMING: 47243500 CPU: 82903.8, 0.00981458/step Wall: 82903.8, 0.00981458/step, 7.51497 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47243500 1971.1608 10540.4549 6888.5037 83.0711 -81924.7615 698.8018 0.0000 0.0000 24440.3845 -37302.3847 310.5916 -61742.7692 -37126.8960 309.8268 -101.1552 -51.5447 348987.2459 24.1626 24.6930 PRESSURE: 47244000 66.6291 23.0381 -204.833 23.0381 -297.73 52.4141 -204.833 52.4141 -462.766 GPRESSURE: 47244000 148.165 139.217 -225.992 170.179 -281.904 15.5859 -54.7333 178.952 -451.279 PRESSAVG: 47244000 42.5153 23.0592 -1.20065 23.0592 -34.4163 -40.0926 -1.20065 -40.0926 -20.9304 GPRESSAVG: 47244000 43.2989 25.2451 -1.59427 20.7655 -34.3432 -41.1358 -1.23387 -41.7338 -20.6259 TIMING: 47244000 CPU: 82908.7, 0.00979896/step Wall: 82908.7, 0.00979896/step, 7.50165 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47244000 1915.1187 10459.4681 6947.8301 100.4685 -81478.6712 495.6425 0.0000 0.0000 24520.3312 -37039.8122 311.6076 -61560.1434 -36855.3279 310.3608 -231.2889 -195.0057 348799.9967 -4.2771 -3.8900 LDB: ============= START OF LOAD BALANCING ============== 82911.9 LDB: ============== END OF LOAD BALANCING =============== 82911.9 LDB: =============== DONE WITH MIGRATION ================ 82911.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82912.2 LDB: Largest compute 95 load 0.043345 is 13.1% of average load 0.330129 LDB: Average compute 0.012511 is 3.8% of average load 0.330129 LDB: TIME 82912.2 LOAD: AVG 0.330129 MAX 0.353415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82912.2 LOAD: AVG 0.330129 MAX 0.353415 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82912.2 LOAD: AVG 0.330129 MAX 0.349774 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82912.3 LDB: =============== DONE WITH MIGRATION ================ 82912.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47244500 -580.882 336.66 -385.073 336.66 -26.1082 245.155 -385.073 245.155 -455.357 GPRESSURE: 47244500 -494.185 370.381 -211.769 359.289 -75.9766 264.709 -499.51 201.558 -485.393 PRESSAVG: 47244500 19.2326 75.4457 45.1818 75.4457 12.8786 4.7004 45.1818 4.7004 7.54534 GPRESSAVG: 47244500 20.1719 75.0352 44.43 76.4775 12.7982 4.48026 46.4378 4.54916 6.43808 TIMING: 47244500 CPU: 82913.6, 0.00981143/step Wall: 82913.6, 0.00981144/step, 7.50984 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47244500 1916.5727 10497.4106 6950.3614 85.0060 -81580.5866 525.2976 0.0000 0.0000 24568.5762 -37037.3621 312.2207 -61605.9383 -36853.3243 310.2739 -354.1157 -351.8515 349096.2104 13.2188 13.1360 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 -220.08 -118.022 308.474 -118.022 486.235 73.1023 308.474 73.1023 -402.519 GPRESSURE: 47245000 0.276447 -160.749 342.087 -188.128 264.113 107.918 349.344 68.4341 -302.164 PRESSAVG: 47245000 -27.989 41.3712 1.8698 41.3712 1.62084 -15.5385 1.8698 -15.5385 -22.7402 GPRESSAVG: 47245000 -27.7506 42.0637 3.74612 40.2336 -0.382286 -15.3232 1.60107 -16.4419 -21.3975 TIMING: 47245000 CPU: 82918.5, 0.00978736/step Wall: 82918.5, 0.00978736/step, 7.49005 hours remaining, 3951.871094 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: 47245000 1914.8222 10455.8483 6919.6529 75.2555 -81398.9446 694.2633 0.0000 0.0000 24451.8303 -36887.2720 310.7370 -61339.1023 -36712.2171 311.4646 -45.4548 -12.5913 351709.7256 -16.3695 -16.5101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47245000 PRESSURE: 47245500 403.816 133.018 -134.079 133.018 918.586 -324.099 -134.079 -324.099 561.298 GPRESSURE: 47245500 481.845 76.495 -2.91027 85.7243 951.295 -467.626 -245.833 -241.97 523.404 PRESSAVG: 47245500 50.775 11.4498 21.6952 11.4498 -27.261 0.057716 21.6952 0.057716 -2.21844 GPRESSAVG: 47245500 50.3169 9.9209 21.7558 11.0467 -27.4969 -0.25422 22.9877 0.439954 -0.887521 TIMING: 47245500 CPU: 82923.4, 0.00977326/step Wall: 82923.4, 0.00977326/step, 7.4779 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47245500 1889.4721 10419.5413 6947.8353 94.1208 -81720.1949 746.3033 0.0000 0.0000 24434.3500 -37188.5721 310.5149 -61622.9221 -37002.7574 310.9318 627.8999 652.1812 349583.6912 7.0985 7.3108 LDB: ============= START OF LOAD BALANCING ============== 82927.5 LDB: ============== END OF LOAD BALANCING =============== 82927.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82927.5 LDB: ============= START OF LOAD BALANCING ============== 82927.9 LDB: Largest compute 132 load 0.041850 is 12.7% of average load 0.330207 LDB: Average compute 0.012472 is 3.8% of average load 0.330207 LDB: TIME 82927.9 LOAD: AVG 0.330207 MAX 0.360106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82927.9 LOAD: AVG 0.330207 MAX 0.360106 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82927.9 LOAD: AVG 0.330207 MAX 0.349367 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82927.9 LDB: =============== DONE WITH MIGRATION ================ 82927.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47246000 16.7511 -117.433 -71.8449 -117.433 62.1222 1.62725 -71.8449 1.62725 165.014 GPRESSURE: 47246000 114.05 -119.745 -42.6502 -101.47 79.841 172.029 -207.59 -191.663 81.5734 PRESSAVG: 47246000 23.1189 24.0899 -96.8336 24.0899 -16.6729 -35.4473 -96.8336 -35.4473 -23.53 GPRESSAVG: 47246000 23.435 24.532 -96.5369 26.3697 -16.6731 -35.3488 -96.8215 -35.4625 -23.7865 TIMING: 47246000 CPU: 82928.3, 0.00986715/step Wall: 82928.3, 0.00986715/step, 7.54837 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47246000 1915.2396 10380.4137 7000.6149 100.4027 -81916.3122 834.5069 0.0000 0.0000 24288.6034 -37396.5310 308.6627 -61685.1344 -37230.5128 308.9012 81.2959 91.8215 349783.3022 -5.6947 -5.6749 PRESSURE: 47246500 327.615 -17.3852 81.4628 -17.3852 -400.272 -214.379 81.4628 -214.379 -252.852 GPRESSURE: 47246500 281.72 109.604 -11.7671 49.4151 -395.115 -152.478 7.7023 -65.7086 -187.805 PRESSAVG: 47246500 68.3788 23.018 -45.4847 23.018 -30.3366 -3.4509 -45.4847 -3.4509 -10.8712 GPRESSAVG: 47246500 66.6941 21.0983 -43.8327 24.0093 -30.2604 -3.03376 -45.7338 -4.06339 -11.5651 TIMING: 47246500 CPU: 82933.2, 0.00979098/step Wall: 82933.2, 0.00979098/step, 7.48874 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47246500 1926.9710 10348.7760 6924.0927 96.0278 -81521.4049 602.1298 0.0000 0.0000 24630.9367 -36992.4709 313.0131 -61623.4077 -36809.4153 309.8801 -108.5029 -100.3998 350132.7587 9.0570 8.2895 PRESSURE: 47247000 -703.851 204.847 171.844 204.847 -166.06 -75.241 171.844 -75.241 -496.382 GPRESSURE: 47247000 -636.076 339.549 246.238 324.397 -99.3275 -126.159 121.361 -107.858 -596.736 PRESSAVG: 47247000 61.9043 29.9513 -19.7916 29.9513 -20.782 34.1367 -19.7916 34.1367 9.2816 GPRESSAVG: 47247000 59.7837 31.2838 -20.7344 32.1296 -22.3174 32.9401 -18.2596 35.8171 9.49274 TIMING: 47247000 CPU: 82938.1, 0.0098788/step Wall: 82938.1, 0.0098788/step, 7.55454 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47247000 1851.7252 10468.8866 7018.8596 94.0784 -81625.8963 640.9468 0.0000 0.0000 24387.4828 -37163.9169 309.9193 -61551.3997 -36978.2438 310.6587 -455.4311 -444.0465 349804.2230 16.8013 15.6530 LDB: ============= START OF LOAD BALANCING ============== 82943.3 LDB: ============== END OF LOAD BALANCING =============== 82943.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82943.3 LDB: ============= START OF LOAD BALANCING ============== 82943.7 LDB: Largest compute 2504 load 0.041101 is 12.5% of average load 0.328916 LDB: Average compute 0.012430 is 3.8% of average load 0.328916 LDB: TIME 82943.7 LOAD: AVG 0.328916 MAX 0.356597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82943.7 LOAD: AVG 0.328916 MAX 0.356597 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82943.7 LOAD: AVG 0.328916 MAX 0.348422 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82943.7 LDB: =============== DONE WITH MIGRATION ================ 82943.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47247500 75.7943 114.915 -315.394 114.915 502.552 356.132 -315.394 356.132 56.5764 GPRESSURE: 47247500 92.8113 33.4392 -308.702 59.1961 521.145 396.259 -139.33 388.213 76.4704 PRESSAVG: 47247500 13.9753 20.5006 -4.57043 20.5006 -7.41246 -19.4152 -4.57043 -19.4152 -5.99201 GPRESSAVG: 47247500 16.2517 21.04 -3.76481 19.3208 -7.47362 -18.4696 -3.37146 -18.2318 -4.08994 TIMING: 47247500 CPU: 82943.1, 0.00986027/step Wall: 82943.1, 0.00986027/step, 7.539 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47247500 1922.3738 10378.8837 6952.3542 96.2629 -81712.5406 735.9594 0.0000 0.0000 24618.6210 -37008.0857 312.8566 -61626.7067 -36828.5289 310.6207 211.6409 230.1422 350485.8602 0.1903 1.5627 PRESSURE: 47248000 -254.835 80.5918 259.483 80.5918 -300.083 152.581 259.483 152.581 112.329 GPRESSURE: 47248000 -281.225 270.758 248.935 183.792 -286.803 292.306 -17.1549 43.2314 174.376 PRESSAVG: 47248000 13.7933 48.4114 -25.4407 48.4114 29.8604 9.85761 -25.4407 9.85761 11.5895 GPRESSAVG: 47248000 14.6978 49.0783 -25.2449 47.7933 29.8716 10.6136 -26.9191 9.10648 10.937 TIMING: 47248000 CPU: 82948, 0.00982684/step Wall: 82948, 0.00982684/step, 7.51208 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47248000 1909.3427 10327.6102 6966.6652 100.7273 -81872.0685 765.1005 0.0000 0.0000 24545.9215 -37256.7011 311.9328 -61802.6226 -37069.7966 310.3194 -147.5297 -131.2174 349287.3838 18.4144 18.5021 PRESSURE: 47248500 -411.913 -272.088 545.219 -272.088 -349.82 -51.2568 545.219 -51.2568 -340.042 GPRESSURE: 47248500 -364.895 -270.263 606.795 -138.004 -515.09 -57.4412 325.108 53.7258 -146.213 PRESSAVG: 47248500 23.9549 31.7368 -64.2314 31.7368 -38.7184 -68.605 -64.2314 -68.605 -25.9116 GPRESSAVG: 47248500 22.4325 33.5713 -63.4164 31.3762 -38.8123 -69.8644 -65.7113 -67.7794 -25.5749 TIMING: 47248500 CPU: 82952.9, 0.00981511/step Wall: 82952.9, 0.00981511/step, 7.50175 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47248500 1953.9089 10435.9573 6955.4901 87.4266 -81478.3469 523.9959 0.0000 0.0000 24217.4624 -37304.1056 307.7587 -61521.5681 -37141.3942 310.5420 -367.2585 -342.0660 349482.1747 -13.5583 -13.9849 LDB: ============= START OF LOAD BALANCING ============== 82959 LDB: ============== END OF LOAD BALANCING =============== 82959 LDB: =============== DONE WITH MIGRATION ================ 82959 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82959.4 LDB: Largest compute 132 load 0.042173 is 12.8% of average load 0.329532 LDB: Average compute 0.012477 is 3.8% of average load 0.329532 LDB: TIME 82959.4 LOAD: AVG 0.329532 MAX 0.35757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82959.4 LOAD: AVG 0.329532 MAX 0.35757 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82959.4 LOAD: AVG 0.329532 MAX 0.348693 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82959.4 LDB: =============== DONE WITH MIGRATION ================ 82959.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47249000 -407.06 -29.7947 98.1911 -29.7947 71.4507 30.6466 98.1911 30.6466 231.264 GPRESSURE: 47249000 -303.489 -112.488 18.6995 -32.3131 159.53 -16.2913 213.299 -0.50432 136.629 PRESSAVG: 47249000 -55.1525 59.6156 -40.8453 59.6156 -8.48928 35.1641 -40.8453 35.1641 32.5765 GPRESSAVG: 47249000 -53.3028 57.8765 -41.1298 60.2256 -7.63339 36.5326 -41.1759 33.429 30.2016 TIMING: 47249000 CPU: 82957.8, 0.00981502/step Wall: 82957.8, 0.00981502/step, 7.50031 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47249000 1966.5756 10453.1737 6909.4734 86.9017 -81545.6597 634.6353 0.0000 0.0000 24186.5953 -37308.3047 307.3664 -61494.9000 -37134.4471 308.7645 -34.7816 -2.4434 349496.9856 -10.3551 -10.2449 PRESSURE: 47249500 63.0715 287.336 -280.025 287.336 -213.301 -134.65 -280.025 -134.65 -155.123 GPRESSURE: 47249500 -42.7615 10.9427 -191.78 387.717 -103.299 -163.299 -193.174 -286.799 -65.9138 PRESSAVG: 47249500 1.77539 12.6797 10.881 12.6797 -61.9686 -17.1131 10.881 -17.1131 -7.41358 GPRESSAVG: 47249500 3.34584 10.3811 11.3747 14.7341 -63.1298 -19.1519 12.552 -16.3342 -6.73724 TIMING: 47249500 CPU: 82962.6, 0.0097154/step Wall: 82962.6, 0.0097154/step, 7.42284 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47249500 1929.9769 10401.4507 6915.2517 94.9057 -81414.5022 547.7100 0.0000 0.0000 24411.1442 -37114.0630 310.2200 -61525.2072 -36943.8008 309.6843 -101.7841 -70.6580 350089.4814 -22.5356 -22.1737 WRITING COORDINATES TO DCD FILE AT STEP 47250000 WRITING COORDINATES TO RESTART FILE AT STEP 47250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47250000 382.862 96.8684 -39.745 96.8684 400.248 27.8408 -39.745 27.8408 -635.906 GPRESSURE: 47250000 353.022 78.0592 -128.616 23.4999 423.916 79.1447 101.336 204.432 -573.005 PRESSAVG: 47250000 -37.6218 28.8214 19.84 28.8214 85.4081 -11.4431 19.84 -11.4431 -7.88622 GPRESSAVG: 47250000 -40.2632 31.3338 18.2875 26.1705 84.8008 -9.64665 19.2093 -8.83778 -8.60364 TIMING: 47250000 CPU: 82967.5, 0.00976513/step Wall: 82967.5, 0.00976513/step, 7.45947 hours remaining, 3951.871094 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: 47250000 1873.0569 10177.6852 6976.3897 98.7239 -81549.8213 668.2165 0.0000 0.0000 24501.0702 -37254.6790 311.3628 -61755.7491 -37064.2908 310.4662 49.0680 67.9775 349079.6723 13.3000 11.9780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47250000 PRESSURE: 47250500 -566.828 -32.102 62.0253 -32.102 -19.3474 -211.571 62.0253 -211.571 -595.145 GPRESSURE: 47250500 -496.525 -45.6942 42.5144 -151.994 -56.6518 -228.672 49.7753 -165.496 -560.55 PRESSAVG: 47250500 -0.372746 -19.6202 14.6243 -19.6202 -0.340092 -21.8523 14.6243 -21.8523 37.1918 GPRESSAVG: 47250500 0.375749 -19.6052 15.9062 -16.6577 0.128604 -22.722 13.3517 -22.8593 37.358 TIMING: 47250500 CPU: 82972.4, 0.00976336/step Wall: 82972.4, 0.00976335/step, 7.45676 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47250500 1868.3678 10340.1785 6896.4379 89.3779 -81138.0608 248.8338 0.0000 0.0000 24361.3060 -37333.5589 309.5866 -61694.8649 -37149.9857 308.9964 -393.7737 -371.2425 349421.6287 12.1597 12.6208 LDB: ============= START OF LOAD BALANCING ============== 82974.6 LDB: ============== END OF LOAD BALANCING =============== 82974.6 LDB: =============== DONE WITH MIGRATION ================ 82974.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82975 LDB: Largest compute 2796 load 0.043145 is 13.0% of average load 0.331194 LDB: Average compute 0.012540 is 3.8% of average load 0.331194 LDB: TIME 82975 LOAD: AVG 0.331194 MAX 0.366991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82975 LOAD: AVG 0.331194 MAX 0.366991 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82975 LOAD: AVG 0.331194 MAX 0.350467 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82975 LDB: =============== DONE WITH MIGRATION ================ 82975 Info: useSync: 1 useProxySync: 0 PRESSURE: 47251000 -138.564 16.6921 -84.0647 16.6921 -375.817 320.371 -84.0647 320.371 61.0996 GPRESSURE: 47251000 -213.151 118.819 -151.067 73.543 -216.504 335.767 -66.7123 93.4423 70.2219 PRESSAVG: 47251000 15.354 50.9326 13.8594 50.9326 29.7312 -13.9864 13.8594 -13.9864 4.735 GPRESSAVG: 47251000 14.7768 51.2418 12.9776 50.5279 29.3996 -12.4989 14.285 -13.282 3.51989 TIMING: 47251000 CPU: 82977.3, 0.00976009/step Wall: 82977.3, 0.00976009/step, 7.45291 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47251000 1911.3893 10291.2458 6868.6619 95.1119 -81348.3991 539.0641 0.0000 0.0000 24452.9479 -37189.9782 310.7512 -61642.9261 -37012.9695 308.7035 -151.0939 -119.8111 348792.9182 16.6067 15.8987 PRESSURE: 47251500 256.321 135.685 429.058 135.685 132.021 -47.513 429.058 -47.513 6.49848 GPRESSURE: 47251500 100.305 142.098 253.179 22.9853 308.061 -156.907 267.121 -78.253 44.7193 PRESSAVG: 47251500 23.2433 9.07156 -24.397 9.07156 18.8677 20.8139 -24.397 20.8139 -13.3363 GPRESSAVG: 47251500 24.8203 7.85669 -23.4129 8.56262 17.0228 20.9063 -25.2428 20.8909 -11.3015 TIMING: 47251500 CPU: 82982.2, 0.00973949/step Wall: 82982.2, 0.00973949/step, 7.43583 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47251500 1852.2197 10458.6075 6919.6798 84.1449 -81569.5380 770.7669 0.0000 0.0000 24556.1729 -36927.9464 312.0630 -61484.1193 -36753.9827 310.5792 131.6134 151.0285 351159.5758 9.5916 10.1805 PRESSURE: 47252000 -301.873 55.0693 37.191 55.0693 -422.833 50.6352 37.191 50.6352 128.023 GPRESSURE: 47252000 -127.664 6.15119 3.55455 -26.9376 -506.543 -148.33 -119.65 -72.7411 118.843 PRESSAVG: 47252000 -0.141355 30.4913 18.2537 30.4913 15.6128 -18.4959 18.2537 -18.4959 15.1813 GPRESSAVG: 47252000 -0.364971 30.1429 17.1437 31.1739 16.3017 -18.0979 21.4377 -18.9239 14.44 TIMING: 47252000 CPU: 82987, 0.00969853/step Wall: 82987, 0.00969853/step, 7.40321 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47252000 1886.7202 10582.9297 6916.5298 84.0898 -81258.9174 421.2861 0.0000 0.0000 24295.6849 -37071.6771 308.7527 -61367.3620 -36895.1034 310.7689 -198.8942 -171.7880 351575.5251 10.2176 10.1256 LDB: ============= START OF LOAD BALANCING ============== 82990.2 LDB: ============== END OF LOAD BALANCING =============== 82990.2 LDB: =============== DONE WITH MIGRATION ================ 82990.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82990.6 LDB: Largest compute 2527 load 0.043647 is 13.2% of average load 0.329951 LDB: Average compute 0.012434 is 3.8% of average load 0.329951 LDB: TIME 82990.6 LOAD: AVG 0.329951 MAX 0.353876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 82990.6 LOAD: AVG 0.329951 MAX 0.353876 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 82990.6 LOAD: AVG 0.329951 MAX 0.349339 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 82990.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82990.6 PRESSURE: 47252500 21.3091 -86.7738 41.2117 -86.7738 119.334 -575.536 41.2117 -575.536 -473.146 GPRESSURE: 47252500 59.4757 -19.9704 -12.1708 -196.863 99.1642 -473.612 -59.4962 -404.542 -415.328 PRESSAVG: 47252500 -6.56923 28.3916 14.7584 28.3916 -4.71678 -13.6068 14.7584 -13.6068 10.2449 GPRESSAVG: 47252500 -9.4741 28.7655 14.2207 28.2625 -3.91939 -12.5478 16.4499 -12.9564 10.6949 TIMING: 47252500 CPU: 82991.9, 0.00975852/step Wall: 82991.9, 0.00975852/step, 7.44765 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47252500 1976.9388 10355.8196 6931.3039 91.1493 -81752.1110 775.6175 0.0000 0.0000 24454.6693 -37166.6127 310.7731 -61621.2820 -36985.7924 310.2256 -110.8345 -85.5626 350898.8789 -0.3470 -0.8995 PRESSURE: 47253000 144.29 -37.4294 -97.0308 -37.4294 -197.371 -202.707 -97.0308 -202.707 141.274 GPRESSURE: 47253000 212.737 -173.882 20.0256 -99.6453 -24.6385 -282.124 -87.794 -25.9255 -17.5456 PRESSAVG: 47253000 44.7492 34.6371 3.50067 34.6371 17.433 -53.3876 3.50067 -53.3876 -36.3888 GPRESSAVG: 47253000 46.3297 35.2523 3.60996 33.1699 15.9835 -53.0655 1.88344 -54.3115 -37.7268 TIMING: 47253000 CPU: 82996.7, 0.00966561/step Wall: 82996.7, 0.00966561/step, 7.3754 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47253000 1875.1958 10312.3166 6911.5201 94.3552 -81640.4058 632.7481 0.0000 0.0000 24469.5380 -37344.7321 310.9621 -61814.2701 -37166.0138 309.2924 29.3975 56.8508 350304.3313 8.5978 8.1955 PRESSURE: 47253500 410.644 -48.4854 -124.709 -48.4854 -95.9617 -121.435 -124.709 -121.435 276.989 GPRESSURE: 47253500 451.557 -222.989 -97.1848 -165.456 -66.7522 -153.25 -186.392 -157.096 302.004 PRESSAVG: 47253500 24.8116 -28.721 18.587 -28.721 16.3596 -13.2473 18.587 -13.2473 -14.6022 GPRESSAVG: 47253500 24.5964 -27.2599 18.4005 -27.0538 14.7132 -13.5211 17.7859 -12.3357 -13.0854 TIMING: 47253500 CPU: 83001.6, 0.00970085/step Wall: 83001.6, 0.00970085/step, 7.40094 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47253500 1959.0477 10353.0964 6961.4008 92.1546 -82005.0231 852.4179 0.0000 0.0000 24380.1024 -37406.8032 309.8255 -61786.9057 -37227.7141 308.7038 197.2240 228.9363 350015.7242 8.8563 8.7414 LDB: ============= START OF LOAD BALANCING ============== 83005.7 LDB: ============== END OF LOAD BALANCING =============== 83005.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83005.7 LDB: ============= START OF LOAD BALANCING ============== 83006.1 LDB: Largest compute 107 load 0.043558 is 13.2% of average load 0.330303 LDB: Average compute 0.012473 is 3.8% of average load 0.330303 LDB: TIME 83006.1 LOAD: AVG 0.330303 MAX 0.35552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83006.1 LOAD: AVG 0.330303 MAX 0.35552 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83006.1 LOAD: AVG 0.330303 MAX 0.349638 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83006.1 LDB: =============== DONE WITH MIGRATION ================ 83006.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47254000 -32.6613 34.7851 -50.2148 34.7851 -53.8031 131.001 -50.2148 131.001 60.7077 GPRESSURE: 47254000 -25.4144 -163.403 -81.0125 3.17259 -45.6963 66.5092 -22.6215 -20.9857 115.026 PRESSAVG: 47254000 13.7004 23.7645 -32.0373 23.7645 -3.23779 -5.56838 -32.0373 -5.56838 16.1343 GPRESSAVG: 47254000 15.4246 23.4294 -32.2346 23.0116 -2.24535 -7.57341 -33.4243 -5.17384 16.2542 TIMING: 47254000 CPU: 83006.4, 0.00975098/step Wall: 83006.4, 0.00975098/step, 7.43783 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47254000 1884.5939 10327.1876 6940.1027 96.9809 -81544.0183 624.5068 0.0000 0.0000 24394.9463 -37275.7001 310.0142 -61670.6464 -37088.4387 308.9617 -8.5855 14.6383 348488.7961 8.8656 9.8112 PRESSURE: 47254500 253.086 43.6788 135.561 43.6788 -141.443 16.2155 135.561 16.2155 134.415 GPRESSURE: 47254500 273.393 36.488 152.705 -48.9111 -175.668 -141.177 149.157 230.997 158.581 PRESSAVG: 47254500 16.7435 44.093 21.2749 44.093 5.7967 4.4058 21.2749 4.4058 -10.6769 GPRESSAVG: 47254500 16.1553 45.3078 20.5619 44.3436 5.61727 4.25026 23.3552 6.41783 -8.18462 TIMING: 47254500 CPU: 83011.3, 0.00978793/step Wall: 83011.3, 0.00978794/step, 7.46466 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47254500 1909.7655 10443.7030 6963.8365 105.4652 -81864.8740 716.8270 0.0000 0.0000 24263.8014 -37461.4755 308.3475 -61725.2769 -37283.8876 309.1602 82.0190 85.4353 350281.4982 3.9544 4.5293 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 179.718 145.881 -39.051 145.881 86.3045 -158.564 -39.051 -158.564 171.643 GPRESSURE: 47255000 230.095 137.324 -81.9017 118.527 56.8124 -218.636 -41.8236 -40.6412 238.452 PRESSAVG: 47255000 -60.8276 24.3157 -24.4691 24.3157 -4.61959 4.11583 -24.4691 4.11583 12.9642 GPRESSAVG: 47255000 -60.0995 25.7268 -22.4601 20.171 -2.65009 2.89236 -27.2692 7.33436 13.0807 TIMING: 47255000 CPU: 83016.2, 0.00980651/step Wall: 83016.2, 0.00980651/step, 7.47746 hours remaining, 3951.871094 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: 47255000 1857.3559 10383.5916 6973.5345 91.3389 -81594.4906 578.7130 0.0000 0.0000 24330.3487 -37379.6079 309.1932 -61709.9566 -37197.5811 309.0228 145.8885 175.1199 348569.0123 -17.4943 -16.5563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47255000 LDB: ============= START OF LOAD BALANCING ============== 83021.4 LDB: ============== END OF LOAD BALANCING =============== 83021.4 LDB: =============== DONE WITH MIGRATION ================ 83021.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83021.8 LDB: Largest compute 2522 load 0.042615 is 12.9% of average load 0.330596 LDB: Average compute 0.012501 is 3.8% of average load 0.330596 LDB: TIME 83021.8 LOAD: AVG 0.330596 MAX 0.361392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83021.8 LOAD: AVG 0.330596 MAX 0.361392 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83021.8 LOAD: AVG 0.330596 MAX 0.349957 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83021.8 LDB: =============== DONE WITH MIGRATION ================ 83021.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47255500 -66.6832 -76.5628 -64.1182 -76.5628 59.244 105.391 -64.1182 105.391 -110.678 GPRESSURE: 47255500 -123.541 -170.77 35.9139 -153.284 -17.6434 -27.626 -21.9933 219.395 26.2861 PRESSAVG: 47255500 -30.1804 52.1877 -32.8594 52.1877 33.8117 -12.7133 -32.8594 -12.7133 0.575581 GPRESSAVG: 47255500 -30.5619 52.9298 -31.6768 52.8259 33.6195 -12.2435 -32.7461 -13.993 1.50558 TIMING: 47255500 CPU: 83021.1, 0.00979956/step Wall: 83021.1, 0.00979956/step, 7.4708 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47255500 1882.5580 10403.2948 6872.2042 99.8785 -81321.6612 495.3252 0.0000 0.0000 24297.0853 -37271.3152 308.7705 -61568.4005 -37094.1448 309.1948 -39.3723 -38.2993 349478.3082 1.4023 1.5211 PRESSURE: 47256000 284.288 -28.3767 415.016 -28.3767 9.67643 143.308 415.016 143.308 113.208 GPRESSURE: 47256000 136.278 110.427 366.496 -164.398 55.6051 179.128 178.167 103.641 294.384 PRESSAVG: 47256000 -96.3897 47.4964 6.75211 47.4964 38.9521 21.1543 6.75211 21.1543 -1.03833 GPRESSAVG: 47256000 -96.8943 47.9962 5.72037 47.4692 37.4361 22.8019 8.00278 18.1352 -0.774171 TIMING: 47256000 CPU: 83026, 0.00979237/step Wall: 83026, 0.00979237/step, 7.46396 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47256000 1934.7571 10467.2066 6941.3644 80.3097 -81664.6183 738.3483 0.0000 0.0000 24272.0461 -37230.5860 308.4523 -61502.6321 -37059.0289 309.9197 135.7240 162.0890 349367.1687 -19.4920 -20.0775 PRESSURE: 47256500 -32.8663 -192.399 65.5424 -192.399 357.298 97.9165 65.5424 97.9165 442.847 GPRESSURE: 47256500 -82.7238 -164.435 129.335 -41.4233 444.607 -16.8651 101.991 196.553 439.908 PRESSAVG: 47256500 -43.664 52.006 -6.9488 52.006 41.4498 16.3278 -6.9488 16.3278 -16.3768 GPRESSAVG: 47256500 -43.5273 52.5925 -3.14562 52.2476 42.6465 15.6085 -5.8025 16.6502 -17.4272 TIMING: 47256500 CPU: 83030.9, 0.00973747/step Wall: 83030.9, 0.00973747/step, 7.42077 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47256500 1861.9981 10358.4320 6969.6215 85.4372 -81630.6448 630.9854 0.0000 0.0000 24263.3223 -37460.8483 308.3415 -61724.1706 -37288.3527 308.6336 255.7597 267.2637 350054.4600 -6.1970 -6.1026 LDB: ============= START OF LOAD BALANCING ============== 83037 LDB: ============== END OF LOAD BALANCING =============== 83037 LDB: =============== DONE WITH MIGRATION ================ 83037 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83037.4 LDB: Largest compute 2527 load 0.041324 is 12.5% of average load 0.331406 LDB: Average compute 0.012530 is 3.8% of average load 0.331406 LDB: TIME 83037.4 LOAD: AVG 0.331406 MAX 0.360505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83037.4 LOAD: AVG 0.331406 MAX 0.360505 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83037.4 LOAD: AVG 0.331406 MAX 0.351079 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83037.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83037.4 PRESSURE: 47257000 -283.962 360.404 -222.697 360.404 -93.7193 160.878 -222.697 160.878 575.985 GPRESSURE: 47257000 -115.897 399.629 -74.5971 434.369 -91.5784 121.463 -328.864 137.7 492.437 PRESSAVG: 47257000 -28.9119 19.194 28.4068 19.194 10.4045 52.177 28.4068 52.177 15.4241 GPRESSAVG: 47257000 -28.9694 19.5292 29.0377 18.4414 8.86741 53.9829 29.8584 51.8271 14.4647 TIMING: 47257000 CPU: 83035.8, 0.00977337/step Wall: 83035.8, 0.00977337/step, 7.44677 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47257000 1926.2139 10424.0141 6901.8235 90.0739 -81508.8300 460.2493 0.0000 0.0000 24333.4354 -37373.0198 309.2325 -61706.4552 -37198.8285 309.3284 66.1011 94.9874 347788.9877 -1.0278 -1.8791 PRESSURE: 47257500 335.06 -63.0335 -246.397 -63.0335 -46.2712 311.587 -246.397 311.587 168.856 GPRESSURE: 47257500 358.01 76.4853 -223.556 46.3534 39.1584 350.66 -409.675 258.763 178.166 PRESSAVG: 47257500 -6.19248 19.6176 27.3685 19.6176 -27.5866 35.7614 27.3685 35.7614 -7.24452 GPRESSAVG: 47257500 -5.17051 19.9293 26.3712 19.0427 -27.304 36.663 27.2786 37.1201 -6.56808 TIMING: 47257500 CPU: 83040.7, 0.00972301/step Wall: 83040.7, 0.00972301/step, 7.40704 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47257500 1951.3265 10326.0135 6909.9424 91.5503 -81476.1438 481.6660 0.0000 0.0000 24321.4528 -37394.1924 309.0802 -61715.6452 -37207.5354 309.0133 152.5483 191.7781 349556.8441 -13.6745 -13.0142 PRESSURE: 47258000 87.2625 -229.199 544.616 -229.199 252.697 142.445 544.616 142.445 45.0471 GPRESSURE: 47258000 102.457 -262.5 462.314 -198.27 210.835 215.571 465.105 146.337 138.899 PRESSAVG: 47258000 -50.2125 -100.363 30.2089 -100.363 59.3091 47.0896 30.2089 47.0896 10.7967 GPRESSAVG: 47258000 -50.8782 -99.862 29.0601 -99.7053 57.8168 46.646 32.6997 45.9914 11.4474 TIMING: 47258000 CPU: 83045.5, 0.00969391/step Wall: 83045.5, 0.00969391/step, 7.38353 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47258000 1907.9722 10348.4349 7013.0809 85.8287 -81724.9511 776.1167 0.0000 0.0000 24233.8922 -37359.6256 307.9675 -61593.5178 -37189.1867 309.0220 128.3357 150.7302 349838.5806 6.6311 6.1287 PRESSURE: 47258500 122.854 -264.365 -67.4509 -264.365 -346.541 146.502 -67.4509 146.502 668.182 GPRESSURE: 47258500 32.832 -294.124 -49.3429 -228.999 -183.558 126.112 20.9714 139.083 697.882 PRESSAVG: 47258500 -21.1146 -12.7369 35.931 -12.7369 47.8354 -9.50411 35.931 -9.50411 24.4694 GPRESSAVG: 47258500 -20.5012 -12.7382 37.9523 -11.4235 47.5209 -9.38888 35.6671 -10.804 23.6704 TIMING: 47258500 CPU: 83050.4, 0.00974112/step Wall: 83050.4, 0.00974111/step, 7.41813 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47258500 1903.3289 10514.9531 6981.0947 89.8270 -81768.8457 803.4410 0.0000 0.0000 24217.6296 -37258.5713 307.7608 -61476.2010 -37091.0624 309.4115 148.1649 182.3854 348589.8804 17.0634 16.8967 LDB: ============= START OF LOAD BALANCING ============== 83052.6 LDB: ============== END OF LOAD BALANCING =============== 83052.6 LDB: =============== DONE WITH MIGRATION ================ 83052.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83053 LDB: Largest compute 2504 load 0.042762 is 12.9% of average load 0.332041 LDB: Average compute 0.012516 is 3.8% of average load 0.332041 LDB: TIME 83053 LOAD: AVG 0.332041 MAX 0.364036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83053 LOAD: AVG 0.332041 MAX 0.364036 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83053 LOAD: AVG 0.332041 MAX 0.351681 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83053 LDB: =============== DONE WITH MIGRATION ================ 83053 Info: useSync: 1 useProxySync: 0 PRESSURE: 47259000 -296.828 -30.5512 329.751 -30.5512 -376.11 370.015 329.751 370.015 -124.544 GPRESSURE: 47259000 -227.335 110.224 398.23 -66.5835 -427.739 419.524 264.197 161.85 -94.5867 PRESSAVG: 47259000 -34.9843 -29.7148 -20.9734 -29.7148 -2.59564 34.7216 -20.9734 34.7216 -0.0141325 GPRESSAVG: 47259000 -35.3333 -29.6035 -19.4949 -27.4659 -2.96142 35.9916 -22.0069 35.4105 -0.895737 TIMING: 47259000 CPU: 83055.3, 0.0097626/step Wall: 83055.3, 0.0097626/step, 7.43313 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47259000 1935.3469 10427.4572 6960.5951 87.8444 -81391.4640 499.0255 0.0000 0.0000 24281.0942 -37200.1006 308.5673 -61481.1948 -37022.0161 308.7733 -265.8275 -249.8869 350868.3199 -12.5314 -13.0635 PRESSURE: 47259500 -202.006 -424.248 -70.6692 -424.248 -203.335 47.8521 -70.6692 47.8521 -386.752 GPRESSURE: 47259500 -325.245 -362.426 15.8227 -288.86 -88.5561 20.0224 -82.881 151.525 -304.345 PRESSAVG: 47259500 -11.4962 -43.9852 16.2707 -43.9852 -53.4293 -60.2177 16.2707 -60.2177 15.9227 GPRESSAVG: 47259500 -10.5621 -41.6076 16.948 -44.6455 -52.7443 -61.4727 15.7493 -57.1936 14.9185 TIMING: 47259500 CPU: 83060.1, 0.00975184/step Wall: 83060.1, 0.00975183/step, 7.42358 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47259500 1846.4603 10373.2152 6920.2155 94.4271 -81261.4699 439.5089 0.0000 0.0000 24141.2673 -37446.3755 306.7904 -61587.6428 -37275.1547 308.9248 -264.0310 -239.3822 349350.2712 -16.3343 -16.1293 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 446.025 -182.504 -153.949 -182.504 427.426 -203.661 -153.949 -203.661 354.22 GPRESSURE: 47260000 365.277 -36.0254 -244.999 -40.5333 641.117 -242.544 -226.976 -195.78 253.661 PRESSAVG: 47260000 1.78819 -12.7517 -8.30315 -12.7517 11.4577 33.8002 -8.30315 33.8002 3.53908 GPRESSAVG: 47260000 3.09002 -14.9514 -7.28077 -12.4683 12.1486 32.9938 -7.55974 33.1478 2.52452 TIMING: 47260000 CPU: 83065, 0.00978575/step Wall: 83065, 0.00978576/step, 7.44805 hours remaining, 3951.871094 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: 47260000 1864.7792 10486.2499 6909.3806 92.2340 -81624.8391 659.3751 0.0000 0.0000 24480.3327 -37132.4876 311.0993 -61612.8204 -36956.8295 309.9777 409.2238 420.0181 348747.2873 5.5950 5.9211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47260000 LDB: ============= START OF LOAD BALANCING ============== 83068.2 LDB: ============== END OF LOAD BALANCING =============== 83068.2 LDB: =============== DONE WITH MIGRATION ================ 83068.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83068.6 LDB: Largest compute 132 load 0.043114 is 13.0% of average load 0.331047 LDB: Average compute 0.012499 is 3.8% of average load 0.331047 LDB: TIME 83068.6 LOAD: AVG 0.331047 MAX 0.353925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83068.6 LOAD: AVG 0.331047 MAX 0.353925 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83068.6 LOAD: AVG 0.331047 MAX 0.349611 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83068.6 LDB: =============== DONE WITH MIGRATION ================ 83068.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47260500 59.9343 170.32 282.827 170.32 370.559 -441.756 282.827 -441.756 379.745 GPRESSURE: 47260500 118.545 20.8674 434.504 158.22 449.5 -405.19 281.78 -255.448 310.054 PRESSAVG: 47260500 11.6241 -8.84619 -54.7357 -8.84619 35.0911 -26.0664 -54.7357 -26.0664 28.2628 GPRESSAVG: 47260500 10.192 -7.92311 -55.146 -8.18575 34.4964 -25.8957 -54.1662 -25.3331 29.1506 TIMING: 47260500 CPU: 83069.9, 0.00977401/step Wall: 83069.9, 0.00977401/step, 7.43775 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47260500 1947.6538 10464.0285 6957.5364 97.6421 -81577.3300 628.0235 0.0000 0.0000 24580.3888 -36902.0570 312.3708 -61482.4458 -36720.8902 310.9376 270.0794 292.6995 351541.5182 24.9927 24.6130 PRESSURE: 47261000 -124.269 -51.7393 46.8357 -51.7393 63.242 -189.138 46.8357 -189.138 332.565 GPRESSURE: 47261000 6.0021 -120.011 -3.28428 42.7155 -71.2008 41.4423 204.827 -148.962 358.326 PRESSAVG: 47261000 -51.3424 61.5768 -36.5124 61.5768 33.9563 -33.6223 -36.5124 -33.6223 -13.6346 GPRESSAVG: 47261000 -50.0874 64.0241 -35.2185 61.6858 34.5513 -33.4533 -36.5785 -34.0028 -13.2932 TIMING: 47261000 CPU: 83074.8, 0.00977733/step Wall: 83074.8, 0.00977733/step, 7.43892 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47261000 1949.8402 10569.3430 6937.2051 85.7714 -81589.3979 690.9554 0.0000 0.0000 24412.6318 -36943.6510 310.2389 -61356.2828 -36770.7424 311.3228 90.5126 97.7090 350228.4019 -10.3402 -9.6098 PRESSURE: 47261500 -320.011 269.799 250.816 269.799 -297.337 145.769 250.816 145.769 -458.608 GPRESSURE: 47261500 -222.874 279.013 104.256 360.114 -287.116 161.228 40.0784 290.788 -453.222 PRESSAVG: 47261500 2.30793 20.8554 23.1915 20.8554 24.7555 10.387 23.1915 10.387 18.6454 GPRESSAVG: 47261500 3.32431 19.1858 22.081 19.1506 23.4973 12.4637 22.119 6.55687 15.8433 TIMING: 47261500 CPU: 83079.7, 0.00971339/step Wall: 83079.7, 0.00971339/step, 7.38892 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47261500 1915.6121 10466.4802 7027.8589 100.1776 -81494.8392 491.7401 0.0000 0.0000 24481.7557 -37011.2147 311.1173 -61492.9704 -36826.1448 311.2441 -358.6519 -321.0710 350177.4604 15.2363 14.2216 LDB: ============= START OF LOAD BALANCING ============== 83083.8 LDB: ============== END OF LOAD BALANCING =============== 83083.8 LDB: =============== DONE WITH MIGRATION ================ 83083.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83084.2 LDB: Largest compute 2528 load 0.043242 is 13.2% of average load 0.328682 LDB: Average compute 0.012481 is 3.8% of average load 0.328682 LDB: TIME 83084.2 LOAD: AVG 0.328682 MAX 0.356816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83084.2 LOAD: AVG 0.328682 MAX 0.356816 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83084.2 LOAD: AVG 0.328682 MAX 0.346964 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83084.2 LDB: =============== DONE WITH MIGRATION ================ 83084.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47262000 332.064 -62.8512 -106.845 -62.8512 -63.4494 8.13143 -106.845 8.13143 162.078 GPRESSURE: 47262000 273.242 -213.077 -158.813 -144.494 23.7638 -55.0268 -63.2 69.4498 196.96 PRESSAVG: 47262000 -35.525 -19.2395 4.22122 -19.2395 -57.7882 -5.33137 4.22122 -5.33137 3.06215 GPRESSAVG: 47262000 -35.2253 -19.0016 3.23496 -19.8113 -56.7225 -5.80412 5.04728 -4.14452 2.9919 TIMING: 47262000 CPU: 83084.5, 0.00972077/step Wall: 83084.5, 0.00972077/step, 7.39319 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47262000 1881.5264 10442.3382 6942.7890 81.9826 -81501.6402 601.0328 0.0000 0.0000 24688.1822 -36863.7890 313.7406 -61551.9712 -36684.2493 310.7726 143.5642 164.6551 348562.5209 -30.0837 -29.6520 PRESSURE: 47262500 -619.56 73.3391 191.101 73.3391 -144.558 -44.5203 191.101 -44.5203 291.429 GPRESSURE: 47262500 -511.683 69.8517 173.406 89.3383 -152.168 85.656 279.484 51.3146 199.718 PRESSAVG: 47262500 63.7008 13.8191 51.5437 13.8191 -12.3018 29.2381 51.5437 29.2381 17.2384 GPRESSAVG: 47262500 63.7219 16.0372 54.7091 13.4037 -11.0356 30.6225 50.8447 30.3346 16.5549 TIMING: 47262500 CPU: 83089.4, 0.00971786/step Wall: 83089.4, 0.00971786/step, 7.38962 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47262500 1889.1814 10504.3782 6942.0032 86.1480 -81376.9112 663.6621 0.0000 0.0000 24224.5086 -37067.0297 307.8482 -61291.5384 -36892.9297 310.0692 -157.5628 -154.7108 352397.2980 22.8791 23.0804 PRESSURE: 47263000 466.74 307.414 -108.051 307.414 221.708 301.248 -108.051 301.248 -50.6465 GPRESSURE: 47263000 366.925 189.314 -74.3605 374.292 217.81 409.211 -177.095 431.087 96.1508 PRESSAVG: 47263000 -46.8713 -6.46439 14.545 -6.46439 17.4471 -13.5488 14.545 -13.5488 -17.8545 GPRESSAVG: 47263000 -46.6253 -7.05796 12.4249 -2.88635 16.7335 -12.3505 15.0409 -11.9242 -17.8049 TIMING: 47263000 CPU: 83094.2, 0.00965602/step Wall: 83094.2, 0.00965602/step, 7.34126 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47263000 1853.6681 10400.9673 6932.7714 81.1299 -81545.3056 732.2161 0.0000 0.0000 24433.4780 -37111.0747 310.5038 -61544.5528 -36926.7069 310.6942 212.6008 226.9618 350836.5672 -15.7596 -15.8989 LDB: ============= START OF LOAD BALANCING ============== 83099.3 LDB: ============== END OF LOAD BALANCING =============== 83099.3 LDB: =============== DONE WITH MIGRATION ================ 83099.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83099.7 LDB: Largest compute 2514 load 0.042769 is 13.0% of average load 0.329834 LDB: Average compute 0.012455 is 3.8% of average load 0.329834 LDB: TIME 83099.7 LOAD: AVG 0.329834 MAX 0.360297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83099.7 LOAD: AVG 0.329834 MAX 0.360297 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83099.7 LOAD: AVG 0.329834 MAX 0.349401 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83099.7 LDB: =============== DONE WITH MIGRATION ================ 83099.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47263500 -0.98355 -11.9073 154.054 -11.9073 -55.6795 38.8283 154.054 38.8283 3.89143 GPRESSURE: 47263500 -12.5325 -49.7909 199.306 126.415 -155.052 42.6933 159.903 117.528 121.084 PRESSAVG: 47263500 30.4756 -12.9008 13.3795 -12.9008 -50.8316 35.612 13.3795 35.612 -25.9682 GPRESSAVG: 47263500 31.4907 -13.7498 13.1806 -11.8096 -51.4561 36.3403 11.957 35.5396 -26.8159 TIMING: 47263500 CPU: 83099.1, 0.00978805/step Wall: 83099.1, 0.00978805/step, 7.44028 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47263500 1884.5485 10612.3274 6908.9438 103.7906 -81502.9075 658.5882 0.0000 0.0000 24400.6756 -36934.0335 310.0870 -61334.7090 -36762.2234 310.4563 -17.5905 -15.5003 351713.7365 -15.4414 -15.5938 PRESSURE: 47264000 -324.423 81.1447 -145.797 81.1447 -360.146 -13.5751 -145.797 -13.5751 460.728 GPRESSURE: 47264000 -129.777 26.1908 -138.501 30.1416 -424.929 -33.4615 -90.4575 -184.483 461.647 PRESSAVG: 47264000 6.84852 0.304897 65.091 0.304897 -8.0025 -8.1515 65.091 -8.1515 25.7171 GPRESSAVG: 47264000 4.14949 1.51179 64.4044 -2.31761 -7.66825 -7.0458 65.8849 -8.14491 25.4074 TIMING: 47264000 CPU: 83103.9, 0.00964764/step Wall: 83103.9, 0.00964764/step, 7.3322 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47264000 1890.7685 10441.0889 6955.3583 101.4955 -81646.8175 577.6955 0.0000 0.0000 24567.9764 -37112.4344 312.2130 -61680.4108 -36927.8142 310.6026 -74.6138 -31.0196 351023.4870 8.1877 7.2962 PRESSURE: 47264500 12.0048 -186.101 3.92909 -186.101 -4.60325 -165.151 3.92909 -165.151 50.1299 GPRESSURE: 47264500 6.51992 8.83357 -126.133 -221.918 -27.3842 -265.133 -74.2224 -88.8656 161.636 PRESSAVG: 47264500 27.0002 36.2769 60.6038 36.2769 -3.99422 -32.0304 60.6038 -32.0304 -19.4636 GPRESSAVG: 47264500 26.3158 36.2131 61.2225 36.8629 -3.10959 -32.6078 60.1763 -34.1728 -18.9019 TIMING: 47264500 CPU: 83108.8, 0.00969557/step Wall: 83108.8, 0.00969557/step, 7.36728 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47264500 1894.3603 10526.7078 6904.0053 87.2396 -81089.8990 509.0773 0.0000 0.0000 24375.5527 -36792.9558 309.7677 -61168.5085 -36624.6909 310.1233 19.1771 46.9240 352836.8666 1.1808 1.4347 LDB: ============= START OF LOAD BALANCING ============== 83114.8 LDB: ============== END OF LOAD BALANCING =============== 83114.8 LDB: =============== DONE WITH MIGRATION ================ 83114.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83115.2 LDB: Largest compute 2514 load 0.043457 is 13.2% of average load 0.329668 LDB: Average compute 0.012438 is 3.8% of average load 0.329668 LDB: TIME 83115.2 LOAD: AVG 0.329668 MAX 0.35493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83115.2 LOAD: AVG 0.329668 MAX 0.35493 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83115.2 LOAD: AVG 0.329668 MAX 0.34801 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83115.2 LDB: =============== DONE WITH MIGRATION ================ 83115.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47265000 WRITING COORDINATES TO RESTART FILE AT STEP 47265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47265000 35.4908 -35.0917 -3.76111 -35.0917 144.034 72.695 -3.76111 72.695 -293.727 GPRESSURE: 47265000 63.6912 25.5298 -105.209 -13.122 162.251 112.158 -48.1404 172.486 -245.79 PRESSAVG: 47265000 -1.99594 -34.6376 0.384385 -34.6376 15.9936 39.4839 0.384385 39.4839 28.4812 GPRESSAVG: 47265000 -1.40315 -32.849 0.0510397 -36.0999 13.5949 40.158 0.695046 40.4895 28.3276 TIMING: 47265000 CPU: 83113.6, 0.00975066/step Wall: 83113.6, 0.00975066/step, 7.40779 hours remaining, 3951.871094 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: 47265000 1960.5551 10476.1040 6987.2278 98.9949 -81107.8565 494.7330 0.0000 0.0000 24475.7320 -36614.5096 311.0408 -61090.2416 -36436.5077 311.7581 -38.0675 -6.6160 350974.3317 14.1596 13.5064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47265000 PRESSURE: 47265500 -91.4542 -109.174 -141.465 -109.174 307.689 -48.2413 -141.465 -48.2413 518.724 GPRESSURE: 47265500 -42.9935 48.1236 25.8602 -130.965 176.4 -27.0117 28.5334 106.102 608.928 PRESSAVG: 47265500 -43.6497 9.88812 -24.1102 9.88812 8.03673 8.59548 -24.1102 8.59548 17.3922 GPRESSAVG: 47265500 -43.0199 10.739 -22.7226 10.7903 9.77156 7.96898 -22.2279 8.37722 17.4437 TIMING: 47265500 CPU: 83118.5, 0.00966582/step Wall: 83118.5, 0.00966582/step, 7.342 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47265500 1920.8778 10553.2789 6967.5304 80.9426 -81450.5419 675.9895 0.0000 0.0000 24700.3584 -36551.5643 313.8954 -61251.9227 -36373.0136 311.5206 244.9865 247.4445 350552.9903 -6.0736 -5.2682 PRESSURE: 47266000 34.1996 -374.054 -177.709 -374.054 40.0956 272.116 -177.709 272.116 -737.851 GPRESSURE: 47266000 -79.492 -247.638 -110.488 -300.272 126.698 234.095 -112.122 84.0052 -662.013 PRESSAVG: 47266000 -22.5882 -7.46576 -13.011 -7.46576 42.0133 23.5084 -13.011 23.5084 -2.90269 GPRESSAVG: 47266000 -22.5941 -8.45002 -14.3516 -6.06762 42.2504 23.3404 -12.8952 23.2981 -3.47589 TIMING: 47266000 CPU: 83123.3, 0.00970933/step Wall: 83123.3, 0.00970933/step, 7.3737 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47266000 1917.1283 10361.6021 7008.0957 97.7589 -81317.0832 652.2005 0.0000 0.0000 24755.5510 -36524.7467 314.5968 -61280.2976 -36346.3352 312.3697 -221.1853 -204.9355 351348.9246 5.5075 5.3935 PRESSURE: 47266500 226.296 270.267 273.768 270.267 396.278 -13.4311 273.768 -13.4311 561.848 GPRESSURE: 47266500 310.082 363.167 259.239 173.697 456.262 7.48679 340.734 -117.054 490.944 PRESSAVG: 47266500 -4.88733 76.1055 -0.4529 76.1055 24.0686 2.75209 -0.4529 2.75209 24.5886 GPRESSAVG: 47266500 -3.80774 76.6735 -1.67777 76.7495 22.8317 2.5849 1.16873 4.71716 24.5029 TIMING: 47266500 CPU: 83128.2, 0.00965/step Wall: 83128.2, 0.00965/step, 7.3273 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47266500 1899.2754 10515.8387 6959.1759 89.9832 -81586.9006 896.6248 0.0000 0.0000 24513.3533 -36712.6493 311.5189 -61226.0026 -36538.7075 312.2428 394.8073 419.0958 350021.3413 14.5900 14.5090 LDB: ============= START OF LOAD BALANCING ============== 83130.3 LDB: ============== END OF LOAD BALANCING =============== 83130.3 LDB: =============== DONE WITH MIGRATION ================ 83130.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83130.7 LDB: Largest compute 2613 load 0.047827 is 14.5% of average load 0.329888 LDB: Average compute 0.012435 is 3.8% of average load 0.329888 LDB: TIME 83130.7 LOAD: AVG 0.329888 MAX 0.354568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83130.7 LOAD: AVG 0.329888 MAX 0.354568 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83130.7 LOAD: AVG 0.329888 MAX 0.348924 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83130.7 LDB: =============== DONE WITH MIGRATION ================ 83130.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47267000 347.743 152.626 -300.494 152.626 -164.567 -25.5401 -300.494 -25.5401 652.514 GPRESSURE: 47267000 253.841 169.291 -242.846 236.671 -8.63554 138.325 -294.261 -160.534 648.334 PRESSAVG: 47267000 -30.419 16.1793 -9.44716 16.1793 14.8868 -8.36398 -9.44716 -8.36398 -9.7441 GPRESSAVG: 47267000 -29.557 14.0864 -7.10397 16.0444 15.2234 -8.32102 -8.97401 -9.15445 -9.881 TIMING: 47267000 CPU: 83133, 0.00959841/step Wall: 83133, 0.00959841/step, 7.28679 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47267000 1873.4712 10528.5164 6960.6037 78.7412 -81324.3864 494.3380 0.0000 0.0000 24476.4838 -36912.2321 311.0503 -61388.7159 -36735.0228 311.0395 278.5633 297.8466 349456.1047 -8.4254 -8.0715 PRESSURE: 47267500 174.898 66.53 60.3071 66.53 -123.334 -481.785 60.3071 -481.785 -92.4975 GPRESSURE: 47267500 201.526 58.5467 123.187 -23.2992 -146.953 -423.69 -158.759 -595.709 -40.2564 PRESSAVG: 47267500 -24.6246 25.5029 20.1323 25.5029 69.1481 39.2082 20.1323 39.2082 -10.4226 GPRESSAVG: 47267500 -23.8366 26.9677 19.1306 24.7616 69.8602 38.9608 20.8625 39.2052 -11.291 TIMING: 47267500 CPU: 83137.8, 0.00963418/step Wall: 83137.8, 0.00963418/step, 7.31261 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47267500 1902.8706 10271.7366 6900.5632 94.9345 -81442.8268 483.7562 0.0000 0.0000 24361.2760 -37427.6897 309.5863 -61788.9657 -37238.7351 310.5687 -13.6446 4.7721 349732.9723 11.3670 11.5775 PRESSURE: 47268000 973.086 166.883 -5.18493 166.883 -215.121 -102.206 -5.18493 -102.206 -282.589 GPRESSURE: 47268000 850.043 184.267 54.4171 -20.2 -72.3488 -224.283 121.832 35.6503 -294.845 PRESSAVG: 47268000 -4.91017 -9.94555 -39.3522 -9.94555 48.3374 32.4892 -39.3522 32.4892 -1.46469 GPRESSAVG: 47268000 -5.59283 -8.32106 -39.4201 -9.15494 49.4788 32.0085 -39.8621 31.848 -2.07894 TIMING: 47268000 CPU: 83142.6, 0.00961566/step Wall: 83142.6, 0.00961566/step, 7.29722 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47268000 1921.1564 10519.1308 6892.7723 79.4510 -81573.6115 723.6352 0.0000 0.0000 24197.6060 -37239.8596 307.5063 -61437.4657 -37061.5716 309.4625 158.4588 160.9499 349941.5892 13.9875 13.9357 LDB: ============= START OF LOAD BALANCING ============== 83145.7 LDB: ============== END OF LOAD BALANCING =============== 83145.7 LDB: =============== DONE WITH MIGRATION ================ 83145.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83146.1 LDB: Largest compute 2613 load 0.043074 is 13.0% of average load 0.330908 LDB: Average compute 0.012444 is 3.8% of average load 0.330908 LDB: TIME 83146.1 LOAD: AVG 0.330908 MAX 0.35603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83146.1 LOAD: AVG 0.330908 MAX 0.35603 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83146.1 LOAD: AVG 0.330908 MAX 0.349953 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83146.1 LDB: =============== DONE WITH MIGRATION ================ 83146.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47268500 270.464 272.083 501.576 272.083 291.729 -375.954 501.576 -375.954 -109.599 GPRESSURE: 47268500 255.286 263.268 512.673 151.225 353.332 -300.972 501.129 -262.359 -137.364 PRESSAVG: 47268500 -25.6283 32.4412 74.8402 32.4412 71.5728 31.2646 74.8402 31.2646 -1.76719 GPRESSAVG: 47268500 -26.3215 32.9567 76.4133 32.7091 70.7626 31.6567 75.8356 30.1344 -3.93287 TIMING: 47268500 CPU: 83147.4, 0.00968108/step Wall: 83147.4, 0.00968108/step, 7.34552 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47268500 1951.9583 10420.4328 6914.6998 96.1157 -81720.9283 809.8619 0.0000 0.0000 24527.5632 -37000.2966 311.6995 -61527.8598 -36814.5187 310.1106 150.8648 157.0850 350051.1334 14.7258 13.5028 PRESSURE: 47269000 -313.612 0.123688 -310.694 0.123688 500.538 7.07247 -310.694 7.07247 368.184 GPRESSURE: 47269000 -285.497 -13.616 -248.623 117.259 517.922 -132.158 -386.428 95.8869 425.055 PRESSAVG: 47269000 39.859 -23.7631 20.9627 -23.7631 14.0645 -23.0419 20.9627 -23.0419 15.1989 GPRESSAVG: 47269000 41.1402 -23.3042 21.6024 -22.7824 12.6368 -23.6005 19.4679 -21.3592 14.085 TIMING: 47269000 CPU: 83152.2, 0.00963582/step Wall: 83152.2, 0.00963582/step, 7.30984 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47269000 1929.5753 10460.4942 6929.6971 82.4601 -81608.3792 898.6095 0.0000 0.0000 24310.2486 -36997.2944 308.9378 -61307.5430 -36821.4574 310.8006 185.0367 219.1599 349413.7365 23.0408 22.6207 PRESSURE: 47269500 268.831 166.825 -213.454 166.825 469.276 341.953 -213.454 341.953 -288.708 GPRESSURE: 47269500 270.872 2.86079 -177.948 191.785 380.999 320.03 10.1189 519.953 -200.806 PRESSAVG: 47269500 -1.33953 -51.5921 24.5951 -51.5921 22.0916 -48.9179 24.5951 -48.9179 17.8681 GPRESSAVG: 47269500 -0.799475 -51.2954 24.3695 -50.8939 23.8019 -50.8184 24.9046 -50.8021 19.2448 TIMING: 47269500 CPU: 83157, 0.00960855/step Wall: 83157, 0.00960855/step, 7.28782 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47269500 1877.8282 10597.7785 6901.3692 100.3834 -81493.8922 580.4939 0.0000 0.0000 24504.9038 -36931.1353 311.4115 -61436.0391 -36751.3588 311.0316 149.7998 150.3551 350275.6104 12.8734 14.0824 LDB: ============= START OF LOAD BALANCING ============== 83161.2 LDB: ============== END OF LOAD BALANCING =============== 83161.2 LDB: =============== DONE WITH MIGRATION ================ 83161.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83161.6 LDB: Largest compute 2527 load 0.044494 is 13.4% of average load 0.331290 LDB: Average compute 0.012484 is 3.8% of average load 0.331290 LDB: TIME 83161.6 LOAD: AVG 0.33129 MAX 0.355765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83161.6 LOAD: AVG 0.33129 MAX 0.355765 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83161.6 LOAD: AVG 0.33129 MAX 0.350095 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83161.6 LDB: =============== DONE WITH MIGRATION ================ 83161.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47270000 WRITING COORDINATES TO RESTART FILE AT STEP 47270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47270000 -44.6053 -167.769 384.769 -167.769 -334.141 -295.023 384.769 -295.023 -29.5719 GPRESSURE: 47270000 42.886 -38.214 377.889 -118.827 -318.858 -227.046 493.628 -214.386 -82.5613 PRESSAVG: 47270000 1.66775 -38.9733 10.5019 -38.9733 -5.55733 23.9655 10.5019 23.9655 30.8407 GPRESSAVG: 47270000 1.34713 -36.8332 11.0379 -38.9351 -4.75161 24.4734 10.5986 25.7458 29.9818 TIMING: 47270000 CPU: 83161.9, 0.00973778/step Wall: 83161.9, 0.00973778/step, 7.38448 hours remaining, 3951.871094 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: 47270000 1975.5660 10558.5833 6953.2226 89.3356 -81236.3585 545.1884 0.0000 0.0000 24632.4951 -36481.9675 313.0330 -61114.4626 -36310.2995 312.0767 -136.1061 -119.5112 350453.1551 8.9837 8.8591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47270000 PRESSURE: 47270500 -547.347 433.184 -7.38283 433.184 114.981 -326.575 -7.38283 -326.575 -689.481 GPRESSURE: 47270500 -511.548 334.699 -48.7168 374.29 189.758 -213.184 146.044 -121.066 -714.13 PRESSAVG: 47270500 -28.3573 38.9875 24.3022 38.9875 -12.2987 22.3791 24.3022 22.3791 -3.68085 GPRESSAVG: 47270500 -28.1468 36.101 25.7916 41.4314 -10.4855 21.657 25.0073 23.0037 -3.54295 TIMING: 47270500 CPU: 83166.7, 0.00962838/step Wall: 83166.7, 0.00962838/step, 7.30018 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47270500 1917.0938 10436.7463 6914.4998 91.7937 -81017.0521 339.5100 0.0000 0.0000 24672.9718 -36644.4366 313.5473 -61317.4084 -36460.2096 312.4567 -373.9490 -345.3064 350950.4405 -14.7789 -14.0584 PRESSURE: 47271000 194.104 -249.437 -140.6 -249.437 -353.32 197.638 -140.6 197.638 -534.304 GPRESSURE: 47271000 -14.9425 -244.117 -113.938 -247.525 -268.161 402.041 -25.7586 86.6462 -368.625 PRESSAVG: 47271000 -29.1224 12.6775 -9.16191 12.6775 52.586 29.2648 -9.16191 29.2648 29.3972 GPRESSAVG: 47271000 -31.9526 12.7186 -9.66266 14.5179 54.0658 29.1515 -10.402 28.0164 29.6665 TIMING: 47271000 CPU: 83171.5, 0.0096294/step Wall: 83171.5, 0.0096294/step, 7.29962 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47271000 1968.7596 10440.0430 6864.3772 115.9129 -81337.9977 685.1875 0.0000 0.0000 24513.2555 -36750.4621 311.5176 -61263.7176 -36573.1433 312.1189 -231.1734 -217.2429 350620.2327 17.6203 17.2599 LDB: ============= START OF LOAD BALANCING ============== 83176.6 LDB: ============== END OF LOAD BALANCING =============== 83176.6 LDB: =============== DONE WITH MIGRATION ================ 83176.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83177 LDB: Largest compute 2514 load 0.041553 is 12.6% of average load 0.329036 LDB: Average compute 0.012444 is 3.8% of average load 0.329036 LDB: TIME 83177 LOAD: AVG 0.329036 MAX 0.354224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83177 LOAD: AVG 0.329036 MAX 0.354224 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83177 LOAD: AVG 0.329036 MAX 0.348242 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83177 LDB: =============== DONE WITH MIGRATION ================ 83177 Info: useSync: 1 useProxySync: 0 PRESSURE: 47271500 -259.965 -440.287 72.8268 -440.287 -356.357 17.7296 72.8268 17.7296 -513.833 GPRESSURE: 47271500 -358.652 -320.319 -66.8316 -445.156 -382.313 -149.033 -27.8459 158.599 -373.251 PRESSAVG: 47271500 -78.6687 67.3707 40.8919 67.3707 54.5981 -21.8025 40.8919 -21.8025 -6.40737 GPRESSAVG: 47271500 -77.8114 67.6348 41.177 70.3173 52.856 -23.5097 40.8625 -23.6189 -5.55959 TIMING: 47271500 CPU: 83176.4, 0.00963778/step Wall: 83176.4, 0.00963778/step, 7.30463 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47271500 1893.5869 10402.6224 6879.0068 96.7603 -81177.0177 569.9682 0.0000 0.0000 24450.8110 -36884.2622 310.7241 -61335.0732 -36706.3135 310.8523 -376.7180 -371.4054 351181.0475 -10.1593 -10.1716 PRESSURE: 47272000 22.4571 -237.619 206.97 -237.619 -354.042 266.422 206.97 266.422 -34.2623 GPRESSURE: 47272000 -111.708 -111.31 321.59 -203.235 -155.862 184.743 225.532 235.944 -83.4955 PRESSAVG: 47272000 -29.4376 -33.0422 30.7844 -33.0422 64.3007 27.1643 30.7844 27.1643 -17.3472 GPRESSAVG: 47272000 -31.2352 -33.3994 29.3444 -34.7443 63.1407 27.9072 31.8369 28.3072 -15.7246 TIMING: 47272000 CPU: 83181.2, 0.009682/step Wall: 83181.2, 0.00968201/step, 7.33681 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47272000 1892.2729 10420.0680 6910.9134 83.8142 -81215.3904 393.8327 0.0000 0.0000 24226.4373 -37288.0519 307.8727 -61514.4892 -37114.2738 308.7189 -121.9490 -117.0219 349805.1314 5.8386 5.3936 PRESSURE: 47272500 -221.556 323.213 176.954 323.213 218.025 -31.5848 176.954 -31.5848 283.052 GPRESSURE: 47272500 -188.351 308.065 228.696 329.982 356.922 186.932 100.778 110.094 250.886 PRESSAVG: 47272500 -51.3663 35.9952 -3.442 35.9952 0.816629 0.844823 -3.442 0.844823 35.1158 GPRESSAVG: 47272500 -51.1001 35.0282 -0.746273 36.7406 3.77835 1.09753 -4.32919 2.64201 33.3404 TIMING: 47272500 CPU: 83186, 0.00964421/step Wall: 83186, 0.0096442/step, 7.30682 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47272500 1842.3470 10352.0180 6900.3961 89.6725 -81623.2436 742.8695 0.0000 0.0000 24461.8841 -37234.0565 310.8648 -61695.9405 -37047.8545 309.0674 93.1738 139.8191 349789.7469 -5.1446 -4.6604 LDB: ============= START OF LOAD BALANCING ============== 83192.1 LDB: ============== END OF LOAD BALANCING =============== 83192.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83192.1 LDB: ============= START OF LOAD BALANCING ============== 83192.5 LDB: Largest compute 2504 load 0.042974 is 13.1% of average load 0.327569 LDB: Average compute 0.012417 is 3.8% of average load 0.327569 LDB: TIME 83192.5 LOAD: AVG 0.327569 MAX 0.35568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83192.5 LOAD: AVG 0.327569 MAX 0.35568 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83192.5 LOAD: AVG 0.327569 MAX 0.346856 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83192.5 LDB: =============== DONE WITH MIGRATION ================ 83192.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47273000 -334.283 70.7271 -204.899 70.7271 22.0682 266.415 -204.899 266.415 375.831 GPRESSURE: 47273000 -244.541 6.33671 -274.324 170.51 -53.0332 274.645 -163.796 232.462 443.229 PRESSAVG: 47273000 36.8733 26.6372 31.0672 26.6372 12.4741 -21.6084 31.0672 -21.6084 18.6024 GPRESSAVG: 47273000 37.3601 25.1143 30.4987 25.2875 11.9329 -23.0784 32.4406 -21.8809 18.9071 TIMING: 47273000 CPU: 83190.9, 0.00968369/step Wall: 83190.9, 0.0096837/step, 7.3354 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47273000 1894.0411 10500.9447 6897.1287 104.7045 -81396.3666 540.2274 0.0000 0.0000 24341.8247 -37117.4956 309.3391 -61459.3203 -36942.2626 309.8951 21.2054 48.5517 350081.6089 22.6499 22.7334 PRESSURE: 47273500 -45.3379 -155.826 61.8911 -155.826 447.838 168.685 61.8911 168.685 458.737 GPRESSURE: 47273500 52.9915 51.6747 225.865 -29.89 341.627 290.802 119.958 -67.131 493.363 PRESSAVG: 47273500 10.8743 44.071 -20.96 44.071 22.4935 -25.6499 -20.96 -25.6499 4.85614 GPRESSAVG: 47273500 11.2845 44.8623 -23.2853 43.5478 23.1047 -26.4102 -22.4682 -26.524 6.89382 TIMING: 47273500 CPU: 83195.7, 0.00958485/step Wall: 83195.7, 0.00958485/step, 7.25919 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47273500 1889.2884 10449.3290 6931.2825 90.7388 -81594.6970 587.8067 0.0000 0.0000 24486.9247 -37159.3269 311.1830 -61646.2516 -36982.7633 310.1802 287.0788 295.9937 349429.5081 12.7413 13.7610 PRESSURE: 47274000 -210.957 -208.606 141.861 -208.606 17.1341 -295.364 141.861 -295.364 -111.238 GPRESSURE: 47274000 -124.5 -230.996 312.031 -22.199 -39.4808 -289.396 189.749 -295.324 -38.4363 PRESSAVG: 47274000 -4.1279 26.8762 -30.3674 26.8762 18.0918 14.6072 -30.3674 14.6072 7.67329 GPRESSAVG: 47274000 -1.56941 26.3625 -32.3292 25.6053 17.1653 14.6574 -31.6487 15.0164 7.0516 TIMING: 47274000 CPU: 83200.5, 0.00970703/step Wall: 83200.5, 0.00970703/step, 7.35038 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47274000 1860.5799 10421.2847 6907.9057 97.6789 -81649.3760 626.3046 0.0000 0.0000 24446.9653 -37288.6571 310.6752 -61735.6224 -37113.3812 309.1417 -101.6868 -67.4724 349761.5662 7.2124 7.5492 PRESSURE: 47274500 -69.6163 15.7696 131.24 15.7696 -273.931 236.274 131.24 236.274 -302.57 GPRESSURE: 47274500 156.849 78.3283 85.5529 -32.4062 -267.845 85.1219 217.084 108.79 -458.237 PRESSAVG: 47274500 20.9489 13.0291 -32.1746 13.0291 1.18472 26.7427 -32.1746 26.7427 -7.14951 GPRESSAVG: 47274500 21.0759 11.0022 -31.1401 14.7636 2.18626 27.1659 -31.0588 28.0536 -5.97367 TIMING: 47274500 CPU: 83205.3, 0.00967119/step Wall: 83205.3, 0.00967119/step, 7.3219 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47274500 1872.1693 10298.5476 6900.6066 86.5417 -81154.2556 568.6530 0.0000 0.0000 24433.8761 -36993.8613 310.5089 -61427.7374 -36806.1080 309.3798 -215.3725 -189.7446 351487.5462 4.9947 5.7628 LDB: ============= START OF LOAD BALANCING ============== 83207.5 LDB: ============== END OF LOAD BALANCING =============== 83207.5 LDB: =============== DONE WITH MIGRATION ================ 83207.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83207.9 LDB: Largest compute 2515 load 0.042346 is 12.8% of average load 0.329863 LDB: Average compute 0.012418 is 3.8% of average load 0.329863 LDB: TIME 83207.9 LOAD: AVG 0.329863 MAX 0.365209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83207.9 LOAD: AVG 0.329863 MAX 0.365209 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83207.9 LOAD: AVG 0.329863 MAX 0.34891 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83207.9 LDB: =============== DONE WITH MIGRATION ================ 83207.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47275000 WRITING COORDINATES TO RESTART FILE AT STEP 47275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47275000 -69.39 -66.0417 -492.476 -66.0417 323.735 -25.0626 -492.476 -25.0626 128.014 GPRESSURE: 47275000 -16.311 -134.713 -483.311 33.1468 373.534 -60.9183 -450.89 -109.257 119.336 PRESSAVG: 47275000 -42.7153 0.307919 38.8747 0.307919 33.842 2.3259 38.8747 2.3259 0.803934 GPRESSAVG: 47275000 -41.1506 0.532019 37.9249 -0.416863 35.1029 1.04526 39.5558 2.16589 -0.30372 TIMING: 47275000 CPU: 83210.2, 0.00974556/step Wall: 83210.2, 0.00974556/step, 7.37685 hours remaining, 3951.871094 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: 47275000 1916.2997 10507.7744 6884.9452 96.8668 -81666.3580 593.7197 0.0000 0.0000 24208.1453 -37458.6069 307.6403 -61666.7522 -37283.1427 309.6350 127.4531 158.8529 349721.4704 -2.6898 -2.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47275000 PRESSURE: 47275500 -359.155 -70.9541 59.9042 -70.9541 554.698 -136.037 59.9042 -136.037 -143.687 GPRESSURE: 47275500 -315.982 -170.589 45.7403 -0.884253 484.014 -70.3832 123.466 43.8805 -171.422 PRESSAVG: 47275500 -13.2891 -5.69892 59.6275 -5.69892 4.26158 -2.83461 59.6275 -2.83461 7.48111 GPRESSAVG: 47275500 -13.0083 -6.37492 59.9007 -7.1962 3.11137 -2.37573 58.9746 -1.43545 8.60077 TIMING: 47275500 CPU: 83215.1, 0.00973834/step Wall: 83215.1, 0.00973834/step, 7.37003 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47275500 1833.8681 10659.1555 6892.8320 79.9139 -81343.0193 482.7183 0.0000 0.0000 24247.7513 -37146.7802 308.1436 -61394.5315 -36970.9364 308.9325 17.2854 -1.1298 348154.5139 -0.5155 -0.4321 PRESSURE: 47276000 45.0107 -119.169 373.264 -119.169 808.21 -152.366 373.264 -152.366 -32.0848 GPRESSURE: 47276000 83.8942 -359.902 355.645 -124.291 890.553 -189.604 236.452 -107.408 -34.6089 PRESSAVG: 47276000 -45.6635 -52.6135 79.8084 -52.6135 37.8658 -19.7705 79.8084 -19.7705 -19.2304 GPRESSAVG: 47276000 -45.5243 -52.8912 79.305 -52.502 37.2531 -19.654 80.4804 -18.3276 -18.5217 TIMING: 47276000 CPU: 83220, 0.00973381/step Wall: 83220, 0.00973381/step, 7.36525 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47276000 1906.2448 10426.1913 6947.0274 76.2410 -81378.7829 507.8377 0.0000 0.0000 24436.1303 -37079.1104 310.5375 -61515.2407 -36908.9487 309.3786 273.7119 313.2794 349285.1465 -9.0094 -8.9310 LDB: ============= START OF LOAD BALANCING ============== 83223.1 LDB: ============== END OF LOAD BALANCING =============== 83223.1 LDB: =============== DONE WITH MIGRATION ================ 83223.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83223.5 LDB: Largest compute 2514 load 0.043960 is 13.3% of average load 0.331443 LDB: Average compute 0.012498 is 3.8% of average load 0.331443 LDB: TIME 83223.5 LOAD: AVG 0.331443 MAX 0.361751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83223.5 LOAD: AVG 0.331443 MAX 0.361751 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83223.5 LOAD: AVG 0.331443 MAX 0.351076 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83223.5 LDB: =============== DONE WITH MIGRATION ================ 83223.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47276500 -43.8872 -60.2896 348.213 -60.2896 144.088 -161.022 348.213 -161.022 -56.2968 GPRESSURE: 47276500 13.0894 -163.391 274.536 -57.7616 198.884 -167.785 294.616 -40.8543 -0.782315 PRESSAVG: 47276500 -45.8898 23.8033 54.3997 23.8033 55.7804 -17.926 54.3997 -17.926 3.02114 GPRESSAVG: 47276500 -47.6884 23.8621 56.2398 23.1904 56.2967 -16.2643 54.666 -16.5702 3.47057 TIMING: 47276500 CPU: 83224.8, 0.00974739/step Wall: 83224.8, 0.00974739/step, 7.37417 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47276500 1898.0425 10488.1892 6867.0994 76.2443 -81621.5366 682.7517 0.0000 0.0000 24592.4534 -37016.7562 312.5241 -61609.2096 -36839.1945 310.7600 14.6348 70.3971 349508.1176 4.3039 4.0263 PRESSURE: 47277000 -8.33886 -137.385 26.4116 -137.385 8.79213 403.002 26.4116 403.002 -236.05 GPRESSURE: 47277000 -63.8174 -4.2119 73.812 11.2255 71.626 279.213 102.315 334.413 -223.43 PRESSAVG: 47277000 34.4411 20.9294 -3.30914 20.9294 -10.7326 -5.50477 -3.30914 -5.50477 10.3926 GPRESSAVG: 47277000 36.2264 20.0455 -2.32849 23.3511 -11.1214 -6.12112 -3.4386 -6.05782 8.80543 TIMING: 47277000 CPU: 83229.7, 0.00965933/step Wall: 83229.7, 0.00965933/step, 7.30621 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47277000 1897.6654 10535.8815 6882.6220 92.3918 -81507.7003 706.5327 0.0000 0.0000 24271.1032 -37121.5038 308.4403 -61392.6071 -36940.6530 310.1025 -78.5323 -71.8737 349576.9921 11.3670 11.3035 PRESSURE: 47277500 218.116 -200.608 233.506 -200.608 482.882 -118.587 233.506 -118.587 554.091 GPRESSURE: 47277500 229.459 -150.642 100.32 -157.791 499.859 -195.842 72.1352 -124.61 521.113 PRESSAVG: 47277500 -10.9177 2.90325 4.36555 2.90325 -17.4542 5.5143 4.36555 5.5143 2.87845 GPRESSAVG: 47277500 -10.9983 4.41414 1.42753 1.52781 -18.3156 5.87449 4.3436 2.66508 3.63847 TIMING: 47277500 CPU: 83234.5, 0.00972031/step Wall: 83234.5, 0.00972031/step, 7.35099 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47277500 1918.6471 10435.6252 6867.8108 86.5116 -81838.8367 817.3470 0.0000 0.0000 24442.6823 -37270.2128 310.6208 -61712.8951 -37091.7479 309.4314 418.3631 416.8101 348538.6538 -8.4978 -8.5585 LDB: ============= START OF LOAD BALANCING ============== 83238.6 LDB: ============== END OF LOAD BALANCING =============== 83238.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83238.6 LDB: ============= START OF LOAD BALANCING ============== 83239 LDB: Largest compute 2514 load 0.043600 is 13.2% of average load 0.330891 LDB: Average compute 0.012500 is 3.8% of average load 0.330891 LDB: TIME 83239 LOAD: AVG 0.330891 MAX 0.351754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83239 LOAD: AVG 0.330891 MAX 0.351754 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83239 LOAD: AVG 0.330891 MAX 0.34949 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83239 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83239 PRESSURE: 47278000 -104.88 -463.711 25.813 -463.711 -214.32 259.937 25.813 259.937 -213.739 GPRESSURE: 47278000 -24.9942 -319.286 171.073 -392.988 -205.581 181.203 101.561 316.401 -201.391 PRESSAVG: 47278000 45.0521 -28.2145 19.4927 -28.2145 -25.6532 14.2736 19.4927 14.2736 15.9521 GPRESSAVG: 47278000 46.6856 -27.3299 20.2526 -27.577 -26.366 15.2674 20.9824 14.3821 17.3029 TIMING: 47278000 CPU: 83239.4, 0.009719/step Wall: 83239.4, 0.009719/step, 7.34864 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47278000 1857.8873 10458.7732 6888.1608 86.0759 -81334.6809 452.0358 0.0000 0.0000 24274.6731 -37317.0748 308.4857 -61591.7479 -37143.5636 308.8824 -177.6460 -143.9890 351090.7002 11.7837 12.5408 PRESSURE: 47278500 0.205645 -168.073 -387.006 -168.073 212.203 34.9674 -387.006 34.9674 826.394 GPRESSURE: 47278500 20.2304 117.621 -270.711 -62.3333 254.361 171.202 -196.819 236.128 824.611 PRESSAVG: 47278500 -14.1053 14.1494 -58.8719 14.1494 76.4368 38.1504 -58.8719 38.1504 -3.98002 GPRESSAVG: 47278500 -14.2681 12.9921 -58.8637 12.5171 76.0648 37.5017 -57.4281 38.7598 -4.59922 TIMING: 47278500 CPU: 83244.3, 0.00977347/step Wall: 83244.3, 0.00977347/step, 7.38847 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47278500 1896.3910 10390.2301 6928.3536 96.2398 -81578.1501 770.4458 0.0000 0.0000 24351.7954 -37144.6945 309.4658 -61496.4899 -36973.0189 309.8016 346.2677 366.4009 349353.2180 19.4505 19.0658 PRESSURE: 47279000 -671.319 -102.244 -138.377 -102.244 -412.126 -141.856 -138.377 -141.856 -105.841 GPRESSURE: 47279000 -619.029 -308.42 -131.685 42.1021 -365.684 -87.3052 -181.33 4.65956 -119.27 PRESSAVG: 47279000 60.537 5.79814 -20.1551 5.79814 -19.7676 -32.7166 -20.1551 -32.7166 2.74522 GPRESSAVG: 47279000 60.1567 4.36106 -20.2307 5.00172 -20.2386 -34.7663 -19.4496 -31.7097 0.798723 TIMING: 47279000 CPU: 83249.1, 0.0096998/step Wall: 83249.1, 0.0096998/step, 7.33143 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47279000 1931.7984 10389.4599 6914.7217 92.9078 -81214.6743 416.1918 0.0000 0.0000 24278.5475 -37191.0470 308.5349 -61469.5945 -37017.1693 309.6311 -396.4283 -367.9941 350006.4253 14.5049 13.5723 LDB: ============= START OF LOAD BALANCING ============== 83254.2 LDB: ============== END OF LOAD BALANCING =============== 83254.2 LDB: =============== DONE WITH MIGRATION ================ 83254.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83254.6 LDB: Largest compute 2514 load 0.044263 is 13.4% of average load 0.329172 LDB: Average compute 0.012449 is 3.8% of average load 0.329172 LDB: TIME 83254.6 LOAD: AVG 0.329172 MAX 0.354982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83254.6 LOAD: AVG 0.329172 MAX 0.354982 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83254.6 LOAD: AVG 0.329172 MAX 0.3486 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83254.6 LDB: =============== DONE WITH MIGRATION ================ 83254.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47279500 -723.978 -100.197 261.265 -100.197 -217.414 -423.743 261.265 -423.743 -573.553 GPRESSURE: 47279500 -571.992 -179.573 104.758 -112.227 -320.967 -244.772 230.859 -300.68 -524.677 PRESSAVG: 47279500 65.4249 -26.6962 27.8241 -26.6962 3.30079 55.1599 27.8241 55.1599 3.97409 GPRESSAVG: 47279500 64.382 -24.9304 28.4504 -27.6755 4.09492 56.1305 27.6982 56.5602 2.98135 TIMING: 47279500 CPU: 83254, 0.00976019/step Wall: 83254, 0.00976019/step, 7.37572 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47279500 1908.6807 10552.0440 6910.5451 81.8935 -80983.2448 259.6084 0.0000 0.0000 24425.4148 -36845.0584 310.4013 -61270.4732 -36674.9551 310.2332 -504.9817 -472.5452 351390.0151 24.2333 23.8194 WRITING COORDINATES TO DCD FILE AT STEP 47280000 WRITING COORDINATES TO RESTART FILE AT STEP 47280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47280000 -119.717 257.923 -76.1576 257.923 -6.03612 -311.026 -76.1576 -311.026 330.912 GPRESSURE: 47280000 -45.9068 256.935 17.7213 164.385 10.6236 -392.651 24.8303 -21.5129 220.829 PRESSAVG: 47280000 -33.4078 46.8443 -60.4529 46.8443 30.2859 23.8001 -60.4529 23.8001 -6.67093 GPRESSAVG: 47280000 -34.4381 46.914 -62.1167 46.7755 30.7336 24.7549 -59.6735 24.2885 -5.76291 TIMING: 47280000 CPU: 83258.8, 0.00967858/step Wall: 83258.8, 0.00967858/step, 7.3127 hours remaining, 3951.871094 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: 47280000 1905.8251 10474.5671 6898.6859 98.5337 -81167.7685 475.9615 0.0000 0.0000 24554.7264 -36759.4688 312.0447 -61314.1952 -36581.1088 310.8096 68.3863 61.8487 351151.1218 -3.2643 -3.1558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47280000 PRESSURE: 47280500 74.264 19.5578 152.457 19.5578 -275.136 -4.3189 152.457 -4.3189 105.859 GPRESSURE: 47280500 -57.3446 43.2754 188.293 39.1573 -331.865 -28.0145 267.601 -60.7212 261.961 PRESSAVG: 47280500 33.7004 9.6775 41.234 9.6775 -22.609 29.4837 41.234 29.4837 30.1781 GPRESSAVG: 47280500 34.7004 9.41455 41.9432 7.82616 -22.5539 29.5276 43.1905 27.4484 29.6888 TIMING: 47280500 CPU: 83263.7, 0.00975952/step Wall: 83263.7, 0.00975952/step, 7.3725 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47280500 1886.5234 10477.4886 6900.2006 92.7708 -81314.3991 476.8865 0.0000 0.0000 24489.6260 -36990.9032 311.2174 -61480.5292 -36817.4088 311.0819 -31.6710 -42.4162 348384.8930 13.7565 13.9451 LDB: ============= START OF LOAD BALANCING ============== 83269.8 LDB: ============== END OF LOAD BALANCING =============== 83269.8 LDB: =============== DONE WITH MIGRATION ================ 83269.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83270.2 LDB: Largest compute 2514 load 0.043501 is 13.2% of average load 0.329866 LDB: Average compute 0.012431 is 3.8% of average load 0.329866 LDB: TIME 83270.2 LOAD: AVG 0.329866 MAX 0.35248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83270.2 LOAD: AVG 0.329866 MAX 0.35248 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83270.2 LOAD: AVG 0.329866 MAX 0.349229 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83270.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83270.2 PRESSURE: 47281000 -434.518 -199.745 228.656 -199.745 -415.404 -267.503 228.656 -267.503 -111.243 GPRESSURE: 47281000 -559.412 -120.292 237.465 -404.32 -224.892 -585.369 209.758 -319.243 -79.8744 PRESSAVG: 47281000 -10.1279 28.1443 55.9789 28.1443 22.0707 64.6386 55.9789 64.6386 -0.780968 GPRESSAVG: 47281000 -11.222 28.5588 55.2952 28.8837 20.9041 64.7637 58.0564 65.6269 -1.19998 TIMING: 47281000 CPU: 83268.6, 0.00972397/step Wall: 83268.6, 0.00972397/step, 7.3443 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47281000 1937.1656 10478.3735 6995.9679 94.4150 -81491.0480 672.5481 0.0000 0.0000 24506.5522 -36806.0257 311.4325 -61312.5779 -36630.3967 310.5054 -320.3885 -288.0596 350860.4936 3.7206 2.8274 PRESSURE: 47281500 -66.6044 -55.661 91.7561 -55.661 -109.525 -73.1574 91.7561 -73.1574 -496.282 GPRESSURE: 47281500 -121.96 -10.5551 32.7917 -20.3911 -61.4812 -46.2906 33.7015 33.6387 -404.205 PRESSAVG: 47281500 2.31689 0.630312 30.3027 0.630312 -10.9224 90.4593 30.3027 90.4593 -36.2958 GPRESSAVG: 47281500 1.07116 1.11075 32.1493 2.65652 -9.56055 92.1277 29.8365 92.723 -34.6245 TIMING: 47281500 CPU: 83273.4, 0.00969722/step Wall: 83273.4, 0.00969721/step, 7.32274 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47281500 1911.4203 10500.5314 6949.1629 89.6321 -81110.0024 484.9448 0.0000 0.0000 24428.4528 -36745.8581 310.4400 -61174.3110 -36566.6655 311.0589 -224.1372 -195.8820 350634.4869 -14.9671 -14.3713 PRESSURE: 47282000 -114.728 -91.1983 49.2173 -91.1983 288.979 -198.724 49.2173 -198.724 -840.443 GPRESSURE: 47282000 -179.831 -231.716 -33.8464 -157.84 211.49 -152.456 106.926 -152.383 -639.682 PRESSAVG: 47282000 -37.6427 35.8406 28.2209 35.8406 -33.6618 0.586881 28.2209 0.586881 -35.2733 GPRESSAVG: 47282000 -38.889 37.8244 27.6672 35.6862 -34.8576 1.30838 27.323 -0.651591 -34.751 TIMING: 47282000 CPU: 83278.3, 0.00971822/step Wall: 83278.3, 0.00971822/step, 7.33726 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47282000 1880.3268 10581.2481 6967.1247 98.3238 -81412.2057 690.1934 0.0000 0.0000 24364.7754 -36830.2136 309.6307 -61194.9890 -36657.4401 312.1346 -222.0636 -202.6743 351133.5147 -35.5259 -36.1659 PRESSURE: 47282500 90.0396 -0.0296589 172.794 -0.0296588 127.714 327.046 172.794 327.046 175.828 GPRESSURE: 47282500 120.374 105.681 125.624 -123.124 118.833 487.567 94.7348 193.115 172.327 PRESSAVG: 47282500 41.7525 -10.902 22.3547 -10.902 -8.15727 29.8266 22.3547 29.8266 -32.1819 GPRESSAVG: 47282500 40.1776 -12.0201 25.0026 -10.265 -7.97547 29.3448 21.7312 28.4675 -34.1501 TIMING: 47282500 CPU: 83283.1, 0.0096897/step Wall: 83283.1, 0.0096897/step, 7.31438 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47282500 1873.0939 10432.9278 6924.4828 97.7218 -81626.8159 760.1934 0.0000 0.0000 24501.0280 -37037.3681 311.3623 -61538.3961 -36862.8527 310.6028 131.1941 137.1781 348653.9672 0.4711 -0.6493 LDB: ============= START OF LOAD BALANCING ============== 83285.3 LDB: ============== END OF LOAD BALANCING =============== 83285.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83285.3 LDB: ============= START OF LOAD BALANCING ============== 83285.7 LDB: Largest compute 2619 load 0.043245 is 13.0% of average load 0.332152 LDB: Average compute 0.012508 is 3.8% of average load 0.332152 LDB: TIME 83285.7 LOAD: AVG 0.332152 MAX 0.35939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83285.7 LOAD: AVG 0.332152 MAX 0.35939 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83285.7 LOAD: AVG 0.332152 MAX 0.351911 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83285.7 LDB: =============== DONE WITH MIGRATION ================ 83285.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47283000 -438.617 89.9577 -253.28 89.9577 -159.249 -163.82 -253.28 -163.82 -331.42 GPRESSURE: 47283000 -303.343 256.259 -200.537 77.792 -255.716 -21.4744 -22.8726 -75.7321 -255.872 PRESSAVG: 47283000 -11.5615 41.0211 2.29929 41.0211 26.2713 -33.7153 2.29929 -33.7153 5.0962 GPRESSAVG: 47283000 -11.4571 44.2826 -0.0559174 40.4886 23.5244 -32.9553 5.07754 -33.9926 5.79583 TIMING: 47283000 CPU: 83288, 0.00974498/step Wall: 83288, 0.00974498/step, 7.35475 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47283000 1864.8790 10307.5199 6948.2248 89.4219 -80894.9014 303.4881 0.0000 0.0000 24404.3197 -36977.0481 310.1333 -61381.3678 -36790.5901 310.9736 -309.7621 -271.6437 350428.5215 6.6020 5.9544 PRESSURE: 47283500 -328.772 145.34 242.09 145.34 234.081 12.5433 242.09 12.5433 94.8035 GPRESSURE: 47283500 -231.192 167.79 230.18 -10.3639 280.255 -17.6811 211.019 68.6817 -13.2235 PRESSAVG: 47283500 1.18327 11.491 -19.6152 11.491 29.258 13.6018 -19.6152 13.6018 27.2325 GPRESSAVG: 47283500 1.27605 10.5045 -19.7299 11.0485 29.7185 14.3361 -19.7724 15.786 26.7431 TIMING: 47283500 CPU: 83292.9, 0.0097203/step Wall: 83292.9, 0.0097203/step, 7.33478 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47283500 1896.0545 10329.9039 6948.3241 75.0851 -81420.1820 555.2952 0.0000 0.0000 24395.1760 -37220.3432 310.0171 -61615.5192 -37041.8329 310.0921 0.0377 11.9464 349474.8826 19.2246 19.2459 PRESSURE: 47284000 596.073 137.623 -300.888 137.623 -83.0502 -215.417 -300.888 -215.417 -418.707 GPRESSURE: 47284000 560.773 103.659 -331.253 -26.6849 -62.2245 -179.487 -307.591 -201.196 -311.043 PRESSAVG: 47284000 -25.5559 59.0779 15.637 59.0779 -18.5295 -6.0383 15.637 -6.0383 -8.93402 GPRESSAVG: 47284000 -26.4918 58.4572 17.4013 61.2378 -16.8658 -5.68154 14.1507 -6.97585 -9.80087 TIMING: 47284000 CPU: 83297.8, 0.00980683/step Wall: 83297.8, 0.00980683/step, 7.39871 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47284000 1904.9054 10397.4247 6876.6025 99.7580 -81819.7283 747.9603 0.0000 0.0000 24389.5662 -37403.5111 309.9458 -61793.0773 -37219.9314 309.0649 31.4385 62.5019 348588.3825 -17.6732 -17.7195 LDB: ============= START OF LOAD BALANCING ============== 83300.9 LDB: ============== END OF LOAD BALANCING =============== 83300.9 LDB: =============== DONE WITH MIGRATION ================ 83300.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83301.3 LDB: Largest compute 2504 load 0.041442 is 12.6% of average load 0.329904 LDB: Average compute 0.012480 is 3.8% of average load 0.329904 LDB: TIME 83301.3 LOAD: AVG 0.329904 MAX 0.359389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83301.3 LOAD: AVG 0.329904 MAX 0.359389 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83301.3 LOAD: AVG 0.329904 MAX 0.34954 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83301.3 LDB: =============== DONE WITH MIGRATION ================ 83301.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47284500 -334.511 -354.943 -567.479 -354.943 -371.63 38.3079 -567.479 38.3079 -429.526 GPRESSURE: 47284500 -318.517 -354.553 -504.213 -433.034 -236.682 17.3853 -400.865 -68.1191 -484.881 PRESSAVG: 47284500 4.50346 3.2372 -60.4508 3.2372 24.6309 -8.28935 -60.4508 -8.28935 -9.26555 GPRESSAVG: 47284500 4.54574 4.72608 -60.5196 1.58174 25.3756 -7.93733 -60.4437 -8.74731 -8.9056 TIMING: 47284500 CPU: 83302.7, 0.00980579/step Wall: 83302.7, 0.00980579/step, 7.39656 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47284500 1813.6219 10470.8258 6953.2403 94.2064 -81656.3181 677.8572 0.0000 0.0000 24437.2292 -37209.3373 310.5515 -61646.5665 -37022.9404 309.4905 -378.5560 -346.6934 349687.4283 6.6229 7.0053 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 100.226 -93.4896 -247.604 -93.4896 81.1452 135.452 -247.604 135.452 113.933 GPRESSURE: 47285000 12.8257 -115.729 -75.3684 -5.49709 244.608 163.645 -225.573 130.371 111.172 PRESSAVG: 47285000 5.23709 -6.1673 -37.2525 -6.1673 21.8562 -14.3013 -37.2525 -14.3013 9.19696 GPRESSAVG: 47285000 5.19267 -5.26992 -37.1103 -7.92521 22.0291 -14.8653 -36.8101 -13.3842 9.14183 TIMING: 47285000 CPU: 83307.6, 0.00983692/step Wall: 83307.6, 0.00983692/step, 7.41868 hours remaining, 3951.871094 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: 47285000 1925.0515 10544.0290 6934.6122 103.5409 -81440.3425 548.8745 0.0000 0.0000 24294.4728 -37089.7616 308.7373 -61384.2345 -36912.4420 310.0269 98.4348 122.8685 349519.2469 12.0968 12.1212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47285000 PRESSURE: 47285500 -539.799 108.447 -155.216 108.447 -354.632 -113.805 -155.216 -113.805 -470.527 GPRESSURE: 47285500 -547.372 -171.024 -290.744 90.1798 -410.457 -90.9237 -179.748 -45.3716 -390.192 PRESSAVG: 47285500 -13.8463 40.7536 10.8234 40.7536 -17.053 -48.6828 10.8234 -48.6828 -3.04626 GPRESSAVG: 47285500 -12.306 41.3324 9.58743 39.2929 -20.105 -49.3591 12.1571 -47.3068 -3.64498 TIMING: 47285500 CPU: 83312.5, 0.00978982/step Wall: 83312.5, 0.00978982/step, 7.38179 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47285500 1911.6760 10551.8582 6919.0429 89.7496 -81278.3088 509.1494 0.0000 0.0000 24275.3983 -37021.4343 308.4949 -61296.8326 -36839.5773 310.6502 -454.9857 -449.3403 350937.7276 -11.3152 -12.0187 LDB: ============= START OF LOAD BALANCING ============== 83316.6 LDB: ============== END OF LOAD BALANCING =============== 83316.6 LDB: =============== DONE WITH MIGRATION ================ 83316.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83317 LDB: Largest compute 2527 load 0.042747 is 12.9% of average load 0.330520 LDB: Average compute 0.012458 is 3.8% of average load 0.330520 LDB: TIME 83317 LOAD: AVG 0.33052 MAX 0.351347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83317 LOAD: AVG 0.33052 MAX 0.351347 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83317 LOAD: AVG 0.33052 MAX 0.34975 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83317 LDB: =============== DONE WITH MIGRATION ================ 83317 Info: useSync: 1 useProxySync: 0 PRESSURE: 47286000 -729.541 -43.5168 320.593 -43.5168 -228.948 42.7317 320.593 42.7317 12.6623 GPRESSURE: 47286000 -799.722 -45.794 389.55 41.2596 -227.037 48.4038 264.907 115.229 119.739 PRESSAVG: 47286000 -40.7185 74.7386 -31.6374 74.7386 28.8559 0.308704 -31.6374 0.308704 12.3424 GPRESSAVG: 47286000 -40.7715 73.9674 -31.5708 75.1048 28.7484 1.60485 -33.736 -0.322396 13.0167 TIMING: 47286000 CPU: 83317.4, 0.00975577/step Wall: 83317.4, 0.00975577/step, 7.35477 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47286000 1977.6183 10437.7870 6914.4339 81.6388 -81623.4110 659.6174 0.0000 0.0000 24669.8487 -36882.4669 313.5076 -61552.3156 -36696.8688 310.3105 -315.2756 -302.3399 349703.3587 0.1600 0.3312 PRESSURE: 47286500 -472.303 282.45 250.797 282.45 -764.885 5.38494 250.797 5.38494 -243.951 GPRESSURE: 47286500 -426.989 208.755 146.102 238.159 -764.573 -0.347597 290.188 -188.986 -196.351 PRESSAVG: 47286500 -100.273 41.2211 -3.97111 41.2211 97.5468 -32.3345 -3.97111 -32.3345 -23.7807 GPRESSAVG: 47286500 -100.786 41.0829 -2.58825 41.3407 96.7187 -34.0221 -3.17022 -31.8487 -24.1377 TIMING: 47286500 CPU: 83322.2, 0.00963829/step Wall: 83322.2, 0.00963829/step, 7.26486 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47286500 1981.5339 10488.8345 6953.8107 91.6613 -81235.6442 648.6672 0.0000 0.0000 24453.1360 -36618.0007 310.7536 -61071.1367 -36449.4427 311.8521 -493.7131 -462.6377 350641.3149 -8.8357 -9.4015 PRESSURE: 47287000 -3.94469 273.518 53.1909 273.518 -256.713 -76.745 53.1909 -76.745 -471.677 GPRESSURE: 47287000 56.2718 438.148 186.999 119.966 -281.206 -73.6326 -47.8451 -119.509 -394.536 PRESSAVG: 47287000 23.4953 -7.28956 -6.42298 -7.28956 6.79001 -49.7258 -6.42298 -49.7258 5.56536 GPRESSAVG: 47287000 23.0004 -7.4962 -4.39158 -6.18873 5.64577 -48.6285 -5.82669 -49.579 5.07061 TIMING: 47287000 CPU: 83327, 0.0096758/step Wall: 83327, 0.0096758/step, 7.29179 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47287000 1895.3107 10523.4864 6956.0397 91.0994 -81104.9094 338.3499 0.0000 0.0000 24631.8146 -36668.8089 313.0243 -61300.6235 -36493.7910 311.4164 -244.1116 -206.4899 350885.7986 11.9502 11.2389 LDB: ============= START OF LOAD BALANCING ============== 83332.1 LDB: ============== END OF LOAD BALANCING =============== 83332.1 LDB: =============== DONE WITH MIGRATION ================ 83332.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83332.5 LDB: Largest compute 2528 load 0.043322 is 13.1% of average load 0.331361 LDB: Average compute 0.012504 is 3.8% of average load 0.331361 LDB: TIME 83332.5 LOAD: AVG 0.331361 MAX 0.352285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83332.5 LOAD: AVG 0.331361 MAX 0.352285 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83332.5 LOAD: AVG 0.331361 MAX 0.349971 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83332.5 LDB: =============== DONE WITH MIGRATION ================ 83332.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47287500 348.193 211.926 -110.953 211.926 380.087 -9.53304 -110.953 -9.53304 -531.967 GPRESSURE: 47287500 205.312 328.553 -51.8777 263.714 352.564 42.3367 -107.454 -117.886 -297.674 PRESSAVG: 47287500 -14.0371 11.0273 -26.4792 11.0273 17.6495 -25.2138 -26.4792 -25.2138 -8.36884 GPRESSAVG: 47287500 -13.632 9.92633 -25.6089 11.5245 18.8651 -25.9276 -26.0911 -25.4466 -7.95921 TIMING: 47287500 CPU: 83331.9, 0.00968803/step Wall: 83331.9, 0.00968803/step, 7.29966 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47287500 1915.3782 10445.3189 6991.8378 96.7580 -80966.3810 363.4569 0.0000 0.0000 24392.6677 -36760.9634 309.9852 -61153.6311 -36578.3068 311.1036 65.4373 86.7339 349340.1577 -1.5855 -0.9087 PRESSURE: 47288000 166.372 -303.293 -20.7756 -303.293 -41.2 345.779 -20.7756 345.779 -119.084 GPRESSURE: 47288000 254.866 -135.045 78.8929 -142.49 40.2619 299.169 123.058 192.88 -172.063 PRESSAVG: 47288000 -82.5064 -6.4301 10.3124 -6.4301 52.6385 -25.4768 10.3124 -25.4768 30.2186 GPRESSAVG: 47288000 -81.0129 -4.50555 10.4576 -7.54934 52.637 -25.8721 10.4505 -25.4323 30.5321 TIMING: 47288000 CPU: 83336.7, 0.00972849/step Wall: 83336.7, 0.00972849/step, 7.3288 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47288000 1837.9286 10457.1567 6910.6881 81.6201 -81567.9790 753.3629 0.0000 0.0000 24419.2960 -37107.9267 310.3236 -61527.2226 -36931.6268 310.0338 2.0292 41.0216 348520.2785 0.1169 0.7187 PRESSURE: 47288500 -316.891 56.2148 -215.086 56.2148 475.961 -45.0511 -215.086 -45.0511 -460.657 GPRESSURE: 47288500 -172.69 -38.2649 -97.8076 73.9696 444.973 39.8697 -263.065 -144.381 -550.438 PRESSAVG: 47288500 23.1767 1.39181 -22.1391 1.39181 -2.95197 48.0881 -22.1391 48.0881 -17.8634 GPRESSAVG: 47288500 24.4141 1.74842 -21.0061 0.418816 -3.57914 46.4805 -20.9993 47.6013 -18.8919 TIMING: 47288500 CPU: 83341.6, 0.00972973/step Wall: 83341.6, 0.00972973/step, 7.32838 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47288500 1918.5072 10531.9510 6879.8921 87.9229 -81388.0177 666.2025 0.0000 0.0000 24174.9093 -37128.6328 307.2179 -61303.5420 -36955.5448 309.7251 -100.5289 -92.7182 348464.4499 0.7871 0.6477 LDB: ============= START OF LOAD BALANCING ============== 83347.7 LDB: ============== END OF LOAD BALANCING =============== 83347.7 LDB: =============== DONE WITH MIGRATION ================ 83347.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83348.1 LDB: Largest compute 2619 load 0.041366 is 12.5% of average load 0.331250 LDB: Average compute 0.012476 is 3.8% of average load 0.331250 LDB: TIME 83348.1 LOAD: AVG 0.33125 MAX 0.353175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83348.1 LOAD: AVG 0.33125 MAX 0.353175 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83348.1 LOAD: AVG 0.33125 MAX 0.349716 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83348.1 LDB: =============== DONE WITH MIGRATION ================ 83348.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47289000 -180.03 -205.016 132.15 -205.016 -519.056 113.286 132.15 113.286 139.45 GPRESSURE: 47289000 -145.174 -53.2537 58.1881 -171.596 -418.429 164.181 75.042 240.718 78.9089 PRESSAVG: 47289000 -38.098 -13.8682 11.0332 -13.8682 43.0341 2.69518 11.0332 2.69518 13.7063 GPRESSAVG: 47289000 -37.696 -13.6198 10.1723 -15.2085 43.1919 1.38803 9.00734 2.17525 13.2175 TIMING: 47289000 CPU: 83346.5, 0.0097951/step Wall: 83346.5, 0.0097951/step, 7.37625 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47289000 1945.4334 10477.7943 6919.1892 97.5573 -81447.2593 631.9538 0.0000 0.0000 24454.3921 -36920.9391 310.7696 -61375.3313 -36757.6646 310.0170 -186.5455 -161.5647 350025.3997 6.2141 6.2378 PRESSURE: 47289500 268.67 -507.027 163.947 -507.027 92.4037 -193.295 163.947 -193.295 354.429 GPRESSURE: 47289500 317.791 -191.539 103.514 -769.314 115.287 -174.315 171.708 51.2018 341.506 PRESSAVG: 47289500 -60.9258 21.4421 19.8052 21.4421 18.0214 39.6793 19.8052 39.6793 5.47126 GPRESSAVG: 47289500 -60.965 22.2748 19.7442 20.6639 18.9952 42.2764 19.5076 40.5425 6.32687 TIMING: 47289500 CPU: 83351.3, 0.00973076/step Wall: 83351.3, 0.00973076/step, 7.32645 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47289500 1924.7441 10450.4245 7006.9924 93.6057 -81751.4791 855.9850 0.0000 0.0000 24641.0263 -36778.7010 313.1414 -61419.7273 -36605.2481 311.3352 238.5008 258.1945 348967.0473 -12.4777 -11.8810 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 77.3553 119.341 190.061 119.341 12.1216 32.3192 190.061 32.3192 721.697 GPRESSURE: 47290000 189.768 25.5557 232.428 119.021 -17.5383 111.893 153.277 140.837 693.328 PRESSAVG: 47290000 -28.0445 11.9864 15.4863 11.9864 15.6527 13.7289 15.4863 13.7289 -13.9082 GPRESSAVG: 47290000 -28.3945 10.8147 14.8094 11.2006 15.5233 14.1035 16.2686 14.5095 -13.9937 TIMING: 47290000 CPU: 83356.3, 0.00984121/step Wall: 83356.3, 0.00984121/step, 7.40825 hours remaining, 3951.871094 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: 47290000 1907.6165 10458.3814 6931.8961 94.9600 -81416.3481 674.3042 0.0000 0.0000 24408.1879 -36941.0020 310.1824 -61349.1899 -36774.1282 311.9560 270.3911 288.5191 349693.8970 -8.7667 -8.9549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47290000 PRESSURE: 47290500 -171.98 -46.9443 315.481 -46.9443 -545.876 123.163 315.481 123.163 289.917 GPRESSURE: 47290500 -135.655 -90.6205 428.036 -94.3635 -378.591 -19.067 303.063 175.121 196.234 PRESSAVG: 47290500 -1.29917 34.862 -0.952272 34.862 -21.0895 -53.2334 -0.952272 -53.2334 11.1466 GPRESSAVG: 47290500 -2.68926 36.4363 -1.71575 35.8197 -20.7465 -53.3124 -1.27172 -51.0291 9.98217 TIMING: 47290500 CPU: 83361.1, 0.00973455/step Wall: 83361.1, 0.00973455/step, 7.3266 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47290500 1863.6536 10300.0251 6942.1165 84.7621 -81259.6854 556.4326 0.0000 0.0000 24481.4233 -37031.2722 311.1131 -61512.6956 -36853.8764 310.6353 -142.6465 -106.0044 350546.5183 -3.7474 -4.4845 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 ============== 83363.7 LDB: Largest compute 2528 load 0.042257 is 12.9% of average load 0.328172 LDB: Average compute 0.012441 is 3.8% of average load 0.328172 LDB: TIME 83363.7 LOAD: AVG 0.328172 MAX 0.350823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83363.7 LOAD: AVG 0.328172 MAX 0.350823 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83363.7 LOAD: AVG 0.328172 MAX 0.347599 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83363.7 LDB: =============== DONE WITH MIGRATION ================ 83363.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47291000 257.865 178.567 213.409 178.567 403.614 6.16838 213.409 6.16838 -302.854 GPRESSURE: 47291000 178.72 181.636 262.976 56.4561 457.293 -18.7649 338.796 -53.1205 -228.079 PRESSAVG: 47291000 48.6012 0.0696204 -24.278 0.0696205 -27.9082 35.3842 -24.278 35.3842 20.4125 GPRESSAVG: 47291000 48.0433 1.98869 -23.6582 -1.52291 -26.8193 33.9787 -24.2762 35.6472 20.703 TIMING: 47291000 CPU: 83365.9, 0.00962281/step Wall: 83365.9, 0.00962281/step, 7.24117 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47291000 1855.6595 10346.7527 6884.8160 86.7551 -81488.4951 698.3075 0.0000 0.0000 24196.2300 -37419.9743 307.4888 -61616.2043 -37250.8948 309.0704 119.5417 135.9780 348724.5921 13.7018 13.9757 PRESSURE: 47291500 -11.0294 13.5424 240.808 13.5424 -290.518 -40.1434 240.808 -40.1434 -167.6 GPRESSURE: 47291500 118.728 -148.77 202.56 -36.9784 -323.613 -195.009 162.268 -37.0641 -243.368 PRESSAVG: 47291500 -27.6954 -2.44551 35.9734 -2.44551 6.06059 25.2763 35.9734 25.2763 0.765194 GPRESSAVG: 47291500 -28.7519 -4.37053 35.3643 -3.16628 6.41226 26.5147 36.454 26.2923 -0.177066 TIMING: 47291500 CPU: 83370.8, 0.00977832/step Wall: 83370.8, 0.00977832/step, 7.35682 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47291500 1912.5504 10419.9361 6889.5003 85.6253 -81616.5112 676.7439 0.0000 0.0000 24351.3384 -37280.8167 309.4600 -61632.1552 -37105.0123 308.7906 -156.3825 -149.4175 351308.7295 -6.9565 -7.5056 PRESSURE: 47292000 -574.619 -242.553 -87.8711 -242.553 152.097 532.403 -87.8711 532.403 103.059 GPRESSURE: 47292000 -630.439 -172.265 -30.8373 -197.459 92.7098 541.738 11.3957 376.946 242.305 PRESSAVG: 47292000 -32.4968 6.96975 3.4441 6.96975 34.4107 -6.13961 3.4441 -6.13961 32.9401 GPRESSAVG: 47292000 -33.3015 8.14347 2.09557 6.68774 33.7368 -6.94609 4.12805 -4.72015 33.8822 TIMING: 47292000 CPU: 83375.7, 0.00979657/step Wall: 83375.7, 0.00979657/step, 7.3692 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47292000 1960.8842 10627.4612 6931.9054 79.2646 -81465.9886 474.3757 0.0000 0.0000 24473.9021 -36918.1953 311.0175 -61392.0974 -36745.1860 310.7041 -106.4876 -98.4746 349653.4896 11.6180 11.4392 LDB: ============= START OF LOAD BALANCING ============== 83378.9 LDB: ============== END OF LOAD BALANCING =============== 83378.9 LDB: =============== DONE WITH MIGRATION ================ 83378.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83379.3 LDB: Largest compute 2528 load 0.042319 is 12.8% of average load 0.330995 LDB: Average compute 0.012491 is 3.8% of average load 0.330995 LDB: TIME 83379.3 LOAD: AVG 0.330995 MAX 0.355561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83379.3 LOAD: AVG 0.330995 MAX 0.355561 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83379.3 LOAD: AVG 0.330995 MAX 0.349939 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83379.3 LDB: =============== DONE WITH MIGRATION ================ 83379.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47292500 -234.319 -236.798 52.4021 -236.798 -7.87638 -45.0702 52.4021 -45.0702 213.421 GPRESSURE: 47292500 -49.5126 -100.323 -83.8996 24.428 -34.5013 155.253 194.6 -182.466 72.7378 PRESSAVG: 47292500 -5.13865 -0.369793 11.9774 -0.369793 5.11856 4.72169 11.9774 4.72169 5.46338 GPRESSAVG: 47292500 -6.90158 0.824308 11.6333 -1.24094 5.10145 5.47036 11.6348 3.3937 5.65214 TIMING: 47292500 CPU: 83380.6, 0.00972916/step Wall: 83380.6, 0.00972916/step, 7.31714 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47292500 1887.6627 10633.4700 6924.1569 82.4706 -81313.1067 394.3062 0.0000 0.0000 24476.8178 -36914.2224 311.0546 -61391.0402 -36730.8873 311.6016 -9.5912 -3.7587 351086.0860 1.8144 1.2840 PRESSURE: 47293000 -259.879 277.117 22.5949 277.117 -281.822 91.9134 22.5949 91.9134 208.49 GPRESSURE: 47293000 -237.259 223.301 174.841 38.8975 -106.878 46.6324 -73.4719 18.928 73.822 PRESSAVG: 47293000 -43.8162 -28.2669 -44.6049 -28.2669 55.7307 41.9143 -44.6049 41.9143 20.1088 GPRESSAVG: 47293000 -44.2408 -26.2085 -43.9761 -28.0024 55.5195 41.2225 -46.0456 42.7068 19.5145 TIMING: 47293000 CPU: 83385.4, 0.00967568/step Wall: 83385.4, 0.00967568/step, 7.27557 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47293000 1938.4994 10509.4829 6878.7956 94.8299 -81440.6074 551.2973 0.0000 0.0000 24624.2569 -36843.4454 312.9283 -61467.7023 -36651.0065 311.2552 -111.0703 -90.1051 349599.4719 10.6744 10.2644 PRESSURE: 47293500 55.187 -197.921 326.194 -197.921 -158.402 104.626 326.194 104.626 183.709 GPRESSURE: 47293500 -2.97997 -284.083 135.205 -75.8889 -105.481 -27.8882 313.325 -29.3722 216.67 PRESSAVG: 47293500 -36.7477 30.2415 20.6227 30.2415 86.8522 -63.9091 20.6227 -63.9091 14.7861 GPRESSAVG: 47293500 -34.4508 29.5132 20.4626 29.7604 84.7012 -62.3632 20.5674 -63.4044 15.2518 TIMING: 47293500 CPU: 83390.3, 0.00971042/step Wall: 83390.3, 0.00971042/step, 7.30035 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47293500 1887.5614 10606.8170 6927.3449 93.2753 -81734.9438 817.5110 0.0000 0.0000 24515.5903 -36886.8439 311.5473 -61402.4342 -36706.4306 311.4465 26.8313 36.0696 350399.1416 21.6302 21.8341 LDB: ============= START OF LOAD BALANCING ============== 83394.4 LDB: ============== END OF LOAD BALANCING =============== 83394.4 LDB: =============== DONE WITH MIGRATION ================ 83394.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83394.8 LDB: Largest compute 2528 load 0.043312 is 13.1% of average load 0.331447 LDB: Average compute 0.012478 is 3.8% of average load 0.331447 LDB: TIME 83394.8 LOAD: AVG 0.331447 MAX 0.362596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83394.8 LOAD: AVG 0.331447 MAX 0.362596 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83394.8 LOAD: AVG 0.331447 MAX 0.350724 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83394.8 LDB: =============== DONE WITH MIGRATION ================ 83394.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47294000 271.231 -317.985 -66.824 -317.985 -130.518 75.9131 -66.824 75.9131 325.284 GPRESSURE: 47294000 280.087 -203.183 -118.613 -176.349 82.749 29.454 24.7111 -8.04677 165.789 PRESSAVG: 47294000 -36.6183 -82.1516 36.2891 -82.1516 110.282 30.7762 36.2891 30.7762 13.9221 GPRESSAVG: 47294000 -37.0096 -83.2603 35.8058 -83.1235 111.445 30.3352 38.6807 32.3148 15.3135 TIMING: 47294000 CPU: 83395.2, 0.00973851/step Wall: 83395.2, 0.00973851/step, 7.32011 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47294000 1907.0409 10393.5496 6913.6698 89.6214 -81380.0756 594.6373 0.0000 0.0000 24334.7288 -37146.8278 309.2489 -61481.5566 -36967.5049 310.9777 155.3325 176.2084 351961.4575 29.1953 29.9163 PRESSURE: 47294500 43.766 145.727 55.0858 145.727 -558.196 -102.195 55.0858 -102.195 145.821 GPRESSURE: 47294500 10.5552 -86.3012 -6.29437 212.69 -564.921 -226.689 29.5223 -10.0537 220.893 PRESSAVG: 47294500 -30.1122 -28.9312 41.1046 -28.9312 29.3382 25.7196 41.1046 25.7196 10.8787 GPRESSAVG: 47294500 -29.2951 -27.5759 40.1539 -29.3436 30.2523 27.6911 41.3134 24.1826 9.64215 TIMING: 47294500 CPU: 83400, 0.00961512/step Wall: 83400, 0.00961512/step, 7.22603 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47294500 1924.3273 10506.9351 6938.8777 96.1205 -81810.3486 781.4006 0.0000 0.0000 24173.4194 -37389.2682 307.1990 -61562.6875 -37224.2900 309.4812 -122.8696 -111.1577 350964.6493 3.3682 3.5331 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 83.4768 130.437 68.1624 130.437 -920.825 16.9138 68.1624 16.9138 -655.519 GPRESSURE: 47295000 105.203 25.0403 110.241 180.149 -840.105 101.777 126.337 -28.8449 -704.04 PRESSAVG: 47295000 6.917 13.6536 -21.0667 13.6536 -21.8189 72.8649 -21.0667 72.8649 -19.7957 GPRESSAVG: 47295000 6.18939 14.0677 -21.2239 12.5038 -24.9066 74.469 -22.2325 74.2985 -19.2565 TIMING: 47295000 CPU: 83404.8, 0.00967375/step Wall: 83404.8, 0.00967375/step, 7.26875 hours remaining, 3951.871094 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: 47295000 1946.0082 10534.4988 6954.4572 78.0757 -81472.0563 554.8714 0.0000 0.0000 24356.6672 -37047.4778 309.5277 -61404.1450 -36870.3837 309.7424 -497.6225 -479.6472 350813.2687 -11.5659 -12.6579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47295000 LDB: ============= START OF LOAD BALANCING ============== 83409.9 LDB: ============== END OF LOAD BALANCING =============== 83409.9 LDB: =============== DONE WITH MIGRATION ================ 83409.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83410.3 LDB: Largest compute 100 load 0.045322 is 13.7% of average load 0.329667 LDB: Average compute 0.012419 is 3.8% of average load 0.329667 LDB: TIME 83410.3 LOAD: AVG 0.329667 MAX 0.353921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83410.3 LOAD: AVG 0.329667 MAX 0.353921 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83410.3 LOAD: AVG 0.329667 MAX 0.34927 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83410.3 LDB: =============== DONE WITH MIGRATION ================ 83410.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47295500 722.447 38.9967 55.3725 38.9967 272.258 -84.0156 55.3725 -84.0156 -263.585 GPRESSURE: 47295500 589.648 93.5732 116.79 -5.26966 286.893 -140.527 141.65 208.664 -140.262 PRESSAVG: 47295500 18.4158 -20.8124 2.8867 -20.8124 1.45371 95.7362 2.8867 95.7362 14.4456 GPRESSAVG: 47295500 18.4177 -21.0705 3.93116 -22.0731 1.92223 97.5517 1.65344 96.1062 13.7972 TIMING: 47295500 CPU: 83409.7, 0.00979111/step Wall: 83409.7, 0.00979111/step, 7.35557 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47295500 1890.4781 10479.1422 6907.8993 88.7881 -81648.0180 927.0868 0.0000 0.0000 24433.9154 -36920.7080 310.5094 -61354.6234 -36743.3954 309.9647 243.7066 245.4267 350864.3667 11.4384 11.3790 PRESSURE: 47296000 -518.643 -28.5392 -275.562 -28.5392 64.1623 -202.744 -275.562 -202.744 -68.2643 GPRESSURE: 47296000 -465.431 29.4179 -254.574 154.237 20.0903 -289.72 -309.974 35.0408 -117.459 PRESSAVG: 47296000 42.5185 6.75197 -4.19904 6.75197 -28.2058 24.5145 -4.19904 24.5145 28.8722 GPRESSAVG: 47296000 43.3934 6.04291 -4.78289 7.8857 -30.0132 24.8821 -6.11096 24.4517 28.8804 TIMING: 47296000 CPU: 83414.5, 0.00968679/step Wall: 83414.5, 0.00968679/step, 7.27586 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47296000 1967.8274 10429.3442 6932.6296 79.8197 -81506.6199 704.8033 0.0000 0.0000 24376.0765 -37016.1193 309.7744 -61392.1958 -36838.4527 310.7243 -174.2484 -187.5999 350540.3032 14.3950 14.0868 PRESSURE: 47296500 489.221 319.177 -1.26094 319.177 216.408 -38.3147 -1.26094 -38.3147 296.142 GPRESSURE: 47296500 420.469 323.91 -159.978 386.336 167.004 -2.27699 0.56244 -43.7814 484.165 PRESSAVG: 47296500 -8.75664 -21.4012 22.1425 -21.4012 -20.758 72.7755 22.1425 72.7755 5.84259 GPRESSAVG: 47296500 -8.48587 -21.4323 20.7323 -20.6605 -20.0191 73.3751 22.1261 72.5998 5.07634 TIMING: 47296500 CPU: 83419.4, 0.0096171/step Wall: 83419.4, 0.0096171/step, 7.22218 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47296500 1834.5154 10442.6061 6926.6396 96.4523 -81572.7181 761.2372 0.0000 0.0000 24594.1403 -36917.1271 312.5455 -61511.2674 -36753.1830 310.2466 333.9236 357.2127 349458.5041 -7.8907 -7.8095 LDB: ============= START OF LOAD BALANCING ============== 83425.4 LDB: ============== END OF LOAD BALANCING =============== 83425.4 LDB: =============== DONE WITH MIGRATION ================ 83425.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83425.8 LDB: Largest compute 2528 load 0.046574 is 14.1% of average load 0.330590 LDB: Average compute 0.012478 is 3.8% of average load 0.330590 LDB: TIME 83425.8 LOAD: AVG 0.33059 MAX 0.356757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83425.8 LOAD: AVG 0.33059 MAX 0.356757 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83425.8 LOAD: AVG 0.33059 MAX 0.349903 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83425.8 LDB: =============== DONE WITH MIGRATION ================ 83425.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47297000 -303.4 126.766 119.309 126.766 -33.5485 159.703 119.309 159.703 176.887 GPRESSURE: 47297000 -92.2374 119.329 -11.2166 122.313 -245.285 175.399 139.468 73.8759 140.302 PRESSAVG: 47297000 40.9924 1.95593 29.9465 1.95593 -17.8957 -5.5615 29.9465 -5.5615 10.578 GPRESSAVG: 47297000 40.2126 4.55707 29.9828 1.62322 -19.4811 -6.86858 31.2533 -4.28628 9.88924 TIMING: 47297000 CPU: 83424.2, 0.00967769/step Wall: 83424.2, 0.00967769/step, 7.26634 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47297000 1929.0273 10485.6091 6893.8817 96.9158 -81544.2896 637.7899 0.0000 0.0000 24408.8881 -37092.1777 310.1913 -61501.0658 -36922.9057 310.3509 -53.3538 -65.7404 350137.3895 11.2249 10.2069 PRESSURE: 47297500 205.633 97.3333 17.9312 97.3333 196.026 4.30624 17.9312 4.30624 -341.2 GPRESSURE: 47297500 150.257 87.8976 90.6379 92.7851 204.842 -69.4851 -58.4702 -60.9273 -292.408 PRESSAVG: 47297500 -0.024433 -31.7995 9.2074 -31.7995 11.483 31.5279 9.2074 31.5279 -3.10175 GPRESSAVG: 47297500 0.0824012 -33.642 8.99295 -31.2802 11.8123 31.037 9.42697 31.9775 -6.25729 TIMING: 47297500 CPU: 83429, 0.00964789/step Wall: 83429, 0.00964789/step, 7.24261 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47297500 1870.4207 10483.9405 6955.0640 89.6234 -81848.2646 800.0062 0.0000 0.0000 24433.7222 -37215.4876 310.5069 -61649.2097 -37042.0281 310.0269 20.1531 20.8970 349360.9332 2.7856 1.8791 PRESSURE: 47298000 -159.65 171.517 20.2617 171.517 375.725 -125.231 20.2617 -125.231 236.359 GPRESSURE: 47298000 -47.0409 187.728 -57.0132 42.8533 278.978 -274.888 124.72 -147.204 193.294 PRESSAVG: 47298000 -4.85266 8.16367 -7.77874 8.16367 10.2844 34.0562 -7.77874 34.0562 22.7255 GPRESSAVG: 47298000 -4.57179 9.84629 -7.51652 7.45305 8.98243 33.5961 -5.91932 33.9114 23.3338 TIMING: 47298000 CPU: 83433.9, 0.00975274/step Wall: 83433.9, 0.00975274/step, 7.31997 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47298000 1909.6101 10444.9530 6873.9985 103.6768 -81937.5224 934.2961 0.0000 0.0000 24565.1896 -37105.7983 312.1776 -61670.9879 -36927.6151 310.6786 150.8114 141.7437 349758.5538 9.3858 9.2482 PRESSURE: 47298500 -72.2978 148.227 344.475 148.227 -516.26 -87.7767 344.475 -87.7767 -307.494 GPRESSURE: 47298500 -95.4645 181.702 325.693 289.724 -462.398 -6.73232 153.973 -282.19 -302.203 PRESSAVG: 47298500 15.0034 -5.01269 3.38766 -5.01269 -21.7571 -10.7513 3.38766 -10.7513 2.74162 GPRESSAVG: 47298500 15.5176 -6.65962 3.80656 -4.72061 -21.6222 -9.1753 2.94911 -11.245 3.149 TIMING: 47298500 CPU: 83438.8, 0.00973771/step Wall: 83438.8, 0.0097377/step, 7.30734 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47298500 1901.9406 10388.6289 6924.3895 78.7065 -81039.3465 437.7267 0.0000 0.0000 24536.7056 -36771.2487 311.8156 -61307.9543 -36589.1889 311.4546 -298.6839 -286.6883 351869.3371 -1.3374 -0.9852 LDB: ============= START OF LOAD BALANCING ============== 83441 LDB: ============== END OF LOAD BALANCING =============== 83441 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83441 LDB: ============= START OF LOAD BALANCING ============== 83441.3 LDB: Largest compute 2527 load 0.042651 is 12.9% of average load 0.329937 LDB: Average compute 0.012440 is 3.8% of average load 0.329937 LDB: TIME 83441.3 LOAD: AVG 0.329937 MAX 0.362076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83441.3 LOAD: AVG 0.329937 MAX 0.362076 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83441.4 LOAD: AVG 0.329937 MAX 0.349424 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83441.4 LDB: =============== DONE WITH MIGRATION ================ 83441.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47299000 -498.235 -111.555 195.771 -111.555 -304.609 -336.403 195.771 -336.403 -248.337 GPRESSURE: 47299000 -516.995 -0.434852 63.0392 -295.615 -320.963 -325.629 191.576 -390.497 -186.342 PRESSAVG: 47299000 18.8062 -24.3465 55.555 -24.3465 22.8921 43.3859 55.555 43.3859 25.5886 GPRESSAVG: 47299000 17.0374 -22.5352 54.9921 -26.9367 24.7293 41.7303 57.2894 44.8122 24.2344 TIMING: 47299000 CPU: 83443.6, 0.00968235/step Wall: 83443.6, 0.00968235/step, 7.26445 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47299000 1944.2620 10473.5114 6921.4048 103.9065 -81430.4804 555.0931 0.0000 0.0000 24323.7616 -37108.5410 309.1095 -61432.3026 -36925.0296 310.5965 -350.3936 -341.4332 351164.2743 22.4290 22.0004 PRESSURE: 47299500 -36.912 -50.4364 246.351 -50.4364 -69.2873 -362.93 246.351 -362.93 -363.054 GPRESSURE: 47299500 -144.236 170.885 299.423 -117.292 -8.2198 -207.54 217.192 -179.59 -340.027 PRESSAVG: 47299500 -9.57429 -21.7699 72.8625 -21.7699 -27.703 -58.9957 72.8625 -58.9957 9.94895 GPRESSAVG: 47299500 -9.96109 -21.3133 74.7958 -20.5821 -27.3294 -59.2954 73.2432 -58.6708 9.40764 TIMING: 47299500 CPU: 83448.4, 0.00967041/step Wall: 83448.4, 0.00967041/step, 7.25415 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47299500 1944.6981 10453.3534 6934.5447 93.4001 -81540.8889 510.9103 0.0000 0.0000 24295.2133 -37308.7690 308.7467 -61603.9823 -37126.1975 309.9628 -156.4177 -164.1610 349705.4206 -9.1094 -9.2943 WRITING COORDINATES TO DCD FILE AT STEP 47300000 WRITING COORDINATES TO RESTART FILE AT STEP 47300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47300000 -355.751 166.672 59.1592 166.672 251.621 -221.422 59.1592 -221.422 588.496 GPRESSURE: 47300000 -338.453 158.372 -32.9507 38.6861 196.982 -490.929 123.624 -58.2481 694.969 PRESSAVG: 47300000 3.53322 56.4854 18.0137 56.4854 18.1964 -0.0599737 18.0137 -0.0599737 -10.1902 GPRESSAVG: 47300000 2.40944 56.2794 17.8902 53.7264 17.2364 -1.57542 16.589 1.10577 -9.16296 TIMING: 47300000 CPU: 83453.3, 0.00966867/step Wall: 83453.3, 0.00966868/step, 7.25151 hours remaining, 3951.871094 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: 47300000 1902.5150 10262.7743 6913.2279 83.7433 -81531.2377 742.3209 0.0000 0.0000 24390.1589 -37236.4974 309.9533 -61626.6563 -37044.7773 309.3066 161.4553 184.4995 350927.8289 3.8464 3.4943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47300000 LDB: ============= START OF LOAD BALANCING ============== 83456.4 LDB: ============== END OF LOAD BALANCING =============== 83456.4 LDB: =============== DONE WITH MIGRATION ================ 83456.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83456.8 LDB: Largest compute 2527 load 0.043306 is 13.2% of average load 0.328535 LDB: Average compute 0.012444 is 3.8% of average load 0.328535 LDB: TIME 83456.8 LOAD: AVG 0.328535 MAX 0.352329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83456.8 LOAD: AVG 0.328535 MAX 0.352329 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83456.8 LOAD: AVG 0.328535 MAX 0.348028 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83456.8 LDB: =============== DONE WITH MIGRATION ================ 83456.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47300500 3.25198 256.219 -120.713 256.219 336.344 130.92 -120.713 130.92 234.797 GPRESSURE: 47300500 16.881 186.448 6.86009 228.322 302.635 150.428 -115.184 -76.6104 284.911 PRESSAVG: 47300500 34.4209 -3.33748 -1.47733 -3.33748 -31.715 -39.9236 -1.47733 -39.9236 -12.0703 GPRESSAVG: 47300500 33.111 -6.60564 -0.21717 -4.01403 -30.1447 -39.6574 1.60766 -41.6969 -12.0553 TIMING: 47300500 CPU: 83458.1, 0.0097021/step Wall: 83458.1, 0.0097021/step, 7.27523 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47300500 1887.4218 10485.8517 6922.0212 82.3768 -81391.2644 616.4860 0.0000 0.0000 24291.4688 -37105.6382 308.6991 -61397.1070 -36927.9917 310.0691 191.4644 201.4757 349987.5269 -3.1215 -3.0297 PRESSURE: 47301000 -373.275 284.739 350.726 284.739 -313.452 264.365 350.726 264.365 -483.197 GPRESSURE: 47301000 -310.738 322.931 424.222 244.182 -263.759 272.018 310.31 196.701 -490.815 PRESSAVG: 47301000 45.2394 -10.2588 -23.2099 -10.2588 -118.441 -11.6116 -23.2099 -11.6116 -24.1604 GPRESSAVG: 47301000 47.7073 -9.27986 -25.0727 -11.5181 -117.747 -13.1568 -21.5792 -12.9712 -24.146 TIMING: 47301000 CPU: 83463, 0.00979552/step Wall: 83463, 0.00979552/step, 7.34392 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47301000 1940.1812 10325.0365 6885.7091 92.3341 -81258.9858 422.1085 0.0000 0.0000 24284.2874 -37309.3290 308.6079 -61593.6164 -37132.6738 309.7328 -389.9747 -355.1040 350432.5789 -32.4541 -31.3951 PRESSURE: 47301500 44.3543 28.1585 260.568 28.1585 82.6602 267.362 260.568 267.362 -131.036 GPRESSURE: 47301500 14.5424 10.2851 231.548 -148.681 55.5293 328.505 283.671 222.454 -24.5926 PRESSAVG: 47301500 7.31511 1.3123 27.2629 1.3123 -3.87619 -40.557 27.2629 -40.557 -36.0198 GPRESSAVG: 47301500 6.63633 0.576031 26.8099 1.91597 -2.59136 -40.6963 26.7128 -39.7619 -36.1029 TIMING: 47301500 CPU: 83467.9, 0.00971349/step Wall: 83467.9, 0.00971349/step, 7.28107 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47301500 1864.2421 10403.1790 6961.2375 89.9393 -81531.7679 706.3055 0.0000 0.0000 24228.7994 -37278.0650 307.9027 -61506.8644 -37102.3294 308.9573 -1.3405 15.1597 350660.5787 -10.8603 -10.6860 LDB: ============= START OF LOAD BALANCING ============== 83472 LDB: ============== END OF LOAD BALANCING =============== 83472 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83472 LDB: ============= START OF LOAD BALANCING ============== 83472.4 LDB: Largest compute 140 load 0.044196 is 13.4% of average load 0.330850 LDB: Average compute 0.012513 is 3.8% of average load 0.330850 LDB: TIME 83472.4 LOAD: AVG 0.33085 MAX 0.35463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83472.4 LOAD: AVG 0.33085 MAX 0.35463 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83472.4 LOAD: AVG 0.33085 MAX 0.350441 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83472.4 LDB: =============== DONE WITH MIGRATION ================ 83472.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47302000 -353.648 -148.502 -194.265 -148.502 -248.236 524.187 -194.265 524.187 -188.753 GPRESSURE: 47302000 -412.095 -440.918 -253.9 -213.18 -195.832 391.465 -301.875 527.012 -125.342 PRESSAVG: 47302000 3.94972 -24.6213 12.8769 -24.6213 23.5455 16.3151 12.8769 16.3151 -25.3974 GPRESSAVG: 47302000 2.8441 -25.8613 12.5362 -25.7517 24.043 13.0212 14.3232 14.6982 -23.493 TIMING: 47302000 CPU: 83472.8, 0.00975143/step Wall: 83472.8, 0.00975143/step, 7.30816 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47302000 1938.5054 10438.5451 6979.8657 89.0998 -81696.9147 668.1640 0.0000 0.0000 24322.9645 -37259.7703 309.0994 -61582.7347 -37083.0158 309.7173 -263.5457 -244.4227 350330.3838 0.6993 1.1314 PRESSURE: 47302500 -581.248 -58.6747 208.427 -58.6747 -655.209 179.762 208.427 179.762 -635.143 GPRESSURE: 47302500 -570.042 39.8714 156.251 122.671 -535.266 136.334 -15.8969 181.764 -662.748 PRESSAVG: 47302500 -0.554905 -28.6443 63.358 -28.6443 28.9083 48.9413 63.358 48.9413 24.458 GPRESSAVG: 47302500 -2.28373 -27.8745 63.3379 -29.6522 29.4182 48.877 61.8842 49.7904 24.8736 TIMING: 47302500 CPU: 83477.6, 0.00968122/step Wall: 83477.6, 0.00968122/step, 7.25419 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47302500 1952.9527 10411.0821 6925.2079 98.3967 -81208.3484 363.5713 0.0000 0.0000 24341.1208 -37116.0170 309.3301 -61457.1377 -36929.5936 309.4623 -623.8665 -589.3520 349487.4997 17.6038 17.3360 PRESSURE: 47303000 -204.264 237.089 515.636 237.089 374.039 -52.7832 515.636 -52.7832 -579.321 GPRESSURE: 47303000 -189.142 174.521 409.382 388.422 279.184 -120.249 334.904 -91.3307 -487.417 PRESSAVG: 47303000 -18.3975 40.2949 -49.2167 40.2949 -15.725 94.4133 -49.2167 94.4133 -36.8555 GPRESSAVG: 47303000 -17.5049 40.6735 -49.1514 42.2988 -16.0021 93.8296 -48.5136 93.6259 -37.3141 TIMING: 47303000 CPU: 83482.4, 0.00970525/step Wall: 83482.4, 0.00970525/step, 7.27085 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47303000 1889.5754 10599.9790 6947.7500 99.8757 -81373.9999 573.8027 0.0000 0.0000 24189.5097 -37073.5073 307.4034 -61263.0171 -36906.2916 309.8607 -136.5153 -132.4582 349670.4832 -23.6593 -23.6071 LDB: ============= START OF LOAD BALANCING ============== 83487.6 LDB: ============== END OF LOAD BALANCING =============== 83487.6 LDB: =============== DONE WITH MIGRATION ================ 83487.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83487.9 LDB: Largest compute 2527 load 0.042641 is 12.9% of average load 0.329808 LDB: Average compute 0.012451 is 3.8% of average load 0.329808 LDB: TIME 83487.9 LOAD: AVG 0.329808 MAX 0.362458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83487.9 LOAD: AVG 0.329808 MAX 0.362458 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83487.9 LOAD: AVG 0.329808 MAX 0.348743 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83487.9 LDB: =============== DONE WITH MIGRATION ================ 83487.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47303500 -592.424 -244.537 -5.34635 -244.537 312.464 -39.8072 -5.34635 -39.8072 -110.867 GPRESSURE: 47303500 -628.83 -178.985 25.7584 -174.447 370.888 -70.3758 5.08542 -174.85 -72.9817 PRESSAVG: 47303500 -75.3771 49.7601 51.5122 49.7601 60.2944 -1.32321 51.5122 -1.32321 -29.1356 GPRESSAVG: 47303500 -76.4307 47.9735 52.3601 48.7693 60.3739 -1.51616 52.8358 -3.36967 -29.0823 TIMING: 47303500 CPU: 83487.3, 0.00971911/step Wall: 83487.3, 0.00971911/step, 7.27988 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47303500 1879.6547 10391.7418 6923.7360 99.4654 -81575.5643 692.5658 0.0000 0.0000 24530.0714 -37058.3291 311.7313 -61588.4005 -36882.9304 310.3952 -130.2757 -110.3080 350741.6598 -14.7394 -15.0463 PRESSURE: 47304000 -113.911 274.205 -292.368 274.205 -814.01 -227.533 -292.368 -227.533 -2.2904 GPRESSURE: 47304000 -231.086 267.574 -232.977 183.565 -611.331 -488.947 -248.239 -217.942 25.1478 PRESSAVG: 47304000 -33.5055 18.5749 25.3561 18.5749 -5.65033 -12.6138 25.3561 -12.6138 -2.5723 GPRESSAVG: 47304000 -34.0791 19.7121 24.7464 18.1667 -4.37549 -14.1981 26.9449 -10.7527 -3.75314 TIMING: 47304000 CPU: 83492.1, 0.00962184/step Wall: 83492.1, 0.00962184/step, 7.20569 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47304000 1919.6152 10431.0055 6949.6355 95.4260 -81290.2327 470.0208 0.0000 0.0000 24308.7574 -37115.7724 308.9189 -61424.5298 -36940.2181 310.3374 -310.0706 -272.4233 351134.5866 -13.9094 -14.0692 PRESSURE: 47304500 -485.559 -145.74 175.556 -145.74 -101.05 -25.1286 175.556 -25.1286 -114.128 GPRESSURE: 47304500 -308.201 -64.3045 40.6777 -56.1618 -151.034 3.17391 465.379 121.578 -89.456 PRESSAVG: 47304500 -9.6907 50.8755 9.77184 50.8755 -66.71 -43.0479 9.77184 -43.0479 28.7332 GPRESSAVG: 47304500 -9.93893 53.4357 8.71157 50.7333 -68.0838 -43.5537 9.61991 -42.4439 30.5409 TIMING: 47304500 CPU: 83497, 0.00966752/step Wall: 83497, 0.00966751/step, 7.23855 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47304500 1918.9349 10359.4972 6896.2981 84.5629 -81734.8611 847.5655 0.0000 0.0000 24223.7187 -37404.2838 307.8382 -61628.0025 -37229.4457 308.8731 -233.5792 -182.8969 350849.8816 -15.8892 -15.8273 LDB: ============= START OF LOAD BALANCING ============== 83503 LDB: ============== END OF LOAD BALANCING =============== 83503 LDB: =============== DONE WITH MIGRATION ================ 83503 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83503.4 LDB: Largest compute 2514 load 0.045335 is 13.7% of average load 0.331942 LDB: Average compute 0.012412 is 3.7% of average load 0.331942 LDB: TIME 83503.4 LOAD: AVG 0.331942 MAX 0.358834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83503.4 LOAD: AVG 0.331942 MAX 0.358834 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83503.4 LOAD: AVG 0.331942 MAX 0.351533 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83503.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83503.4 WRITING COORDINATES TO DCD FILE AT STEP 47305000 WRITING COORDINATES TO RESTART FILE AT STEP 47305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47305000 -172.813 -287.331 330.175 -287.331 -447.413 -129.576 330.175 -129.576 -59.9631 GPRESSURE: 47305000 -82.9344 -342.512 229.713 -260.53 -489.21 -98.1722 324.81 37.4274 -85.328 PRESSAVG: 47305000 16.3863 99.8852 -1.64444 99.8852 -81.4839 -4.39388 -1.64444 -4.39388 -7.85507 GPRESSAVG: 47305000 15.6871 100.298 -0.185687 100.148 -81.6928 -4.72732 -1.09742 -7.12732 -6.75766 TIMING: 47305000 CPU: 83501.8, 0.00976049/step Wall: 83501.8, 0.00976049/step, 7.30681 hours remaining, 3951.871094 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: 47305000 1900.9805 10558.7383 6925.9169 79.4803 -81444.5771 671.5393 0.0000 0.0000 24243.0955 -37064.8264 308.0844 -61307.9219 -36894.2066 309.3382 -226.7297 -219.1574 351784.9808 -24.3176 -24.2545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47305000 PRESSURE: 47305500 71.6689 -32.2353 36.2225 -32.2353 -1044.47 28.889 36.2225 28.889 298.012 GPRESSURE: 47305500 67.2814 -20.1004 -63.8698 -165.324 -852.302 -43.4204 97.185 57.1767 221.558 PRESSAVG: 47305500 119.961 -2.01201 67.1347 -2.01201 -137.87 0.584075 67.1347 0.584075 -0.0886196 GPRESSAVG: 47305500 120.213 -3.76071 64.5946 -3.23157 -135.878 0.365505 67.8445 -0.453042 0.974047 TIMING: 47305500 CPU: 83506.6, 0.00962188/step Wall: 83506.6, 0.00962188/step, 7.20171 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47305500 1868.4950 10349.8829 6948.2996 81.7720 -81271.8689 364.2217 0.0000 0.0000 24327.5148 -37331.6829 309.1572 -61659.1978 -37157.3337 309.0010 -224.9294 -187.8209 351012.8365 -5.9992 -4.8970 PRESSURE: 47306000 -328.789 35.7974 -34.6429 35.7974 111.255 134.102 -34.6429 134.102 230.498 GPRESSURE: 47306000 -52.6766 115.484 -4.78436 -31.9637 -79.6047 117.502 109.442 85.5696 182.578 PRESSAVG: 47306000 68.9767 2.30107 16.896 2.30107 -22.2163 6.55676 16.896 6.55676 -0.80149 GPRESSAVG: 47306000 68.2636 2.07707 18.7734 4.16656 -22.4814 5.91406 17.5868 6.29648 -1.07815 TIMING: 47306000 CPU: 83511.4, 0.00955797/step Wall: 83511.4, 0.00955797/step, 7.15255 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47306000 1917.8335 10401.4171 6913.7954 78.4312 -81584.3986 828.5443 0.0000 0.0000 24474.9168 -36969.4603 311.0304 -61444.3771 -36792.0285 309.6524 4.3212 16.7655 350903.1880 15.3196 14.9013 PRESSURE: 47306500 -247.381 43.1478 -103.339 43.1478 267.533 181.901 -103.339 181.901 21.5774 GPRESSURE: 47306500 78.3382 230.262 56.0473 -27.6528 26.5433 136.977 -6.50232 62.0036 -63.2874 PRESSAVG: 47306500 -6.69167 3.25198 17.0803 3.25198 -43.9604 63.6321 17.0803 63.6321 -20.0656 GPRESSAVG: 47306500 -8.52931 3.27168 18.3493 2.91994 -44.2948 63.2693 16.7425 65.735 -18.3726 TIMING: 47306500 CPU: 83516.2, 0.00964031/step Wall: 83516.2, 0.00964031/step, 7.21283 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47306500 1882.4195 10441.5736 6910.7233 86.8605 -81598.1918 730.7669 0.0000 0.0000 24608.5716 -36937.2763 312.7289 -61545.8480 -36750.2467 309.8750 13.9096 13.8647 351058.2328 -23.5726 -23.7322 LDB: ============= START OF LOAD BALANCING ============== 83518.4 LDB: ============== END OF LOAD BALANCING =============== 83518.4 LDB: =============== DONE WITH MIGRATION ================ 83518.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83518.8 LDB: Largest compute 100 load 0.042683 is 12.9% of average load 0.330392 LDB: Average compute 0.012472 is 3.8% of average load 0.330392 LDB: TIME 83518.8 LOAD: AVG 0.330392 MAX 0.351794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83518.8 LOAD: AVG 0.330392 MAX 0.351794 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83518.8 LOAD: AVG 0.330392 MAX 0.349129 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83518.8 LDB: =============== DONE WITH MIGRATION ================ 83518.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47307000 524.047 341.308 -53.957 341.308 308.342 -300.393 -53.957 -300.393 85.8255 GPRESSURE: 47307000 483.549 377.037 -57.6006 236.131 257.242 -267.906 -102.377 -210.454 218.413 PRESSAVG: 47307000 17.5436 20.515 49.8369 20.515 -21.0714 42.7291 49.8369 42.7291 3.50212 GPRESSAVG: 47307000 18.6689 21.8446 46.8551 19.6651 -22.149 43.0103 52.2012 44.0047 3.11408 TIMING: 47307000 CPU: 83521.1, 0.00963681/step Wall: 83521.1, 0.0096368/step, 7.20886 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47307000 1942.2085 10607.5797 6886.6630 80.8652 -81448.8381 735.7594 0.0000 0.0000 24708.0026 -36487.7597 313.9925 -61195.7623 -36308.8053 311.7356 306.0713 319.7346 349812.9784 -0.0086 -0.1220 PRESSURE: 47307500 -5.34281 -30.0571 125.302 -30.0571 -187.704 -109.623 125.302 -109.623 269.599 GPRESSURE: 47307500 94.0233 -35.9542 157.274 -152.442 -116.291 -220.246 202.009 -194.171 181.049 PRESSAVG: 47307500 -18.6834 -18.1587 -37.5097 -18.1587 14.3418 -2.83253 -37.5097 -2.83253 6.71161 GPRESSAVG: 47307500 -18.678 -17.2905 -37.5582 -19.7345 14.1321 -3.67451 -39.5888 -1.87987 5.76018 TIMING: 47307500 CPU: 83525.9, 0.00963916/step Wall: 83525.9, 0.00963917/step, 7.20929 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47307500 1945.2889 10476.4509 6916.3810 99.8322 -81438.5994 669.1769 0.0000 0.0000 24730.3716 -36601.0980 314.2768 -61331.4696 -36414.0486 313.0762 25.5174 52.9271 350289.3931 0.7900 0.4047 PRESSURE: 47308000 274.703 -293.114 251.427 -293.114 59.203 -381.07 251.427 -381.07 -0.164537 GPRESSURE: 47308000 208.755 -166.164 188.043 -95.3193 121.904 -329.723 285.543 -359.188 -29.8392 PRESSAVG: 47308000 108.995 -20.2021 -7.4955 -20.2021 -34.3118 -27.0046 -7.4955 -27.0046 3.36122 GPRESSAVG: 47308000 109.178 -19.9975 -8.19865 -20.7024 -33.7583 -26.8012 -6.27583 -25.7521 3.33548 TIMING: 47308000 CPU: 83530.8, 0.00975552/step Wall: 83530.8, 0.00975552/step, 7.29496 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47308000 1940.4575 10522.0432 6948.0967 85.3645 -81481.8148 727.7384 0.0000 0.0000 24302.1834 -36955.9312 308.8353 -61258.1146 -36778.7828 311.9892 111.2472 100.2733 350683.3450 26.0148 26.2518 LDB: ============= START OF LOAD BALANCING ============== 83533.9 LDB: ============== END OF LOAD BALANCING =============== 83533.9 LDB: =============== DONE WITH MIGRATION ================ 83533.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83534.3 LDB: Largest compute 132 load 0.044621 is 13.5% of average load 0.330262 LDB: Average compute 0.012433 is 3.8% of average load 0.330262 LDB: TIME 83534.3 LOAD: AVG 0.330262 MAX 0.367549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83534.3 LOAD: AVG 0.330262 MAX 0.367549 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83534.3 LOAD: AVG 0.330262 MAX 0.34938 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83534.3 LDB: =============== DONE WITH MIGRATION ================ 83534.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47308500 -342.277 -105.397 -467.472 -105.397 252.318 54.4098 -467.472 54.4098 327.483 GPRESSURE: 47308500 -401.071 46.3583 -515.726 237.209 195.308 76.7749 -328.186 -83.0492 442.048 PRESSAVG: 47308500 63.1895 15.621 -3.92806 15.621 -76.0652 -9.84397 -3.92806 -9.84397 -0.208505 GPRESSAVG: 47308500 62.1416 15.8477 -3.48767 16.9279 -77.4923 -10.1879 -4.61236 -10.8557 -1.04975 TIMING: 47308500 CPU: 83535.6, 0.0096875/step Wall: 83535.6, 0.0096875/step, 7.24275 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47308500 1922.2144 10551.4474 6884.0555 87.5132 -81867.7792 943.1254 0.0000 0.0000 24348.8729 -37130.5504 309.4286 -61479.4233 -36956.9421 310.3927 79.1745 78.7617 349892.3074 -4.3614 -5.4668 PRESSURE: 47309000 -441.467 -10.8208 92.677 -10.8208 69.554 201.66 92.677 201.66 62.6564 GPRESSURE: 47309000 -357.261 127.083 89.4733 -124.017 96.77 -16.428 6.96517 205.074 36.3048 PRESSAVG: 47309000 12.6476 7.92255 -10.5463 7.92255 -25.3896 -16.858 -10.5463 -16.858 8.27743 GPRESSAVG: 47309000 13.0666 9.9445 -11.2651 7.78543 -26.3698 -16.6416 -10.0701 -17.0927 7.12669 TIMING: 47309000 CPU: 83540.4, 0.00963693/step Wall: 83540.4, 0.00963693/step, 7.2036 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47309000 1978.9251 10486.2971 6833.3668 95.3060 -81619.1955 665.7373 0.0000 0.0000 24582.9649 -36976.5984 312.4035 -61559.5633 -36800.5968 310.1697 -103.0855 -74.7288 351200.5007 -1.4882 -2.0589 PRESSURE: 47309500 -332.76 -87.8722 282.13 -87.8722 -563.693 90.8362 282.13 90.8362 114.847 GPRESSURE: 47309500 -320.16 140.465 344.086 1.80351 -434.976 -20.6274 404.789 -167.197 15.3152 PRESSAVG: 47309500 -30.9597 15.8102 -6.08676 15.8102 -11.073 -44.9958 -6.08676 -44.9958 -45.1441 GPRESSAVG: 47309500 -32.0199 15.9044 -5.46409 18.7861 -9.87985 -47.1407 -5.36431 -43.7488 -44.9289 TIMING: 47309500 CPU: 83545.3, 0.00968964/step Wall: 83545.3, 0.00968964/step, 7.24166 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47309500 1914.8789 10388.2903 6928.3390 89.1890 -81454.1406 636.2844 0.0000 0.0000 24345.8807 -37151.2783 309.3906 -61497.1590 -36981.1081 309.9257 -260.5355 -246.6071 350902.9397 -29.0590 -28.9429 LDB: ============= START OF LOAD BALANCING ============== 83549.4 LDB: ============== END OF LOAD BALANCING =============== 83549.4 LDB: =============== DONE WITH MIGRATION ================ 83549.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83549.8 LDB: Largest compute 132 load 0.044327 is 13.5% of average load 0.328861 LDB: Average compute 0.012458 is 3.8% of average load 0.328861 LDB: TIME 83549.8 LOAD: AVG 0.328861 MAX 0.355684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83549.8 LOAD: AVG 0.328861 MAX 0.355684 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83549.8 LOAD: AVG 0.328861 MAX 0.3479 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83549.8 LDB: =============== DONE WITH MIGRATION ================ 83549.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47310000 WRITING COORDINATES TO RESTART FILE AT STEP 47310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47310000 218.366 331.64 66.1866 331.64 -592.191 221.821 66.1866 221.821 -222.559 GPRESSURE: 47310000 46.496 457.568 29.3055 363.891 -413.471 392.188 82.2744 279.333 -203.219 PRESSAVG: 47310000 -9.19831 -32.9705 8.83944 -32.9705 -8.87204 -10.3599 8.83944 -10.3599 -13.5406 GPRESSAVG: 47310000 -8.65312 -33.6986 7.70745 -29.7694 -9.78138 -8.03872 7.84459 -11.0902 -13.0144 TIMING: 47310000 CPU: 83550.2, 0.00985188/step Wall: 83550.2, 0.00985188/step, 7.36154 hours remaining, 3951.871094 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: 47310000 1895.3507 10481.7674 6971.0925 92.9066 -81602.4297 563.2987 0.0000 0.0000 24384.6806 -37213.3332 309.8837 -61598.0138 -37033.4382 309.4203 -198.7947 -190.0646 349668.2679 -10.5370 -10.4830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47310000 PRESSURE: 47310500 -325.964 382.317 85.3089 382.317 84.0647 344.999 85.3089 344.999 789.934 GPRESSURE: 47310500 -133.544 216.7 -10.953 269.081 153.548 359.439 184.541 370.355 639.588 PRESSAVG: 47310500 9.59566 -41.2804 -15.3192 -41.2804 -20.0847 27.9931 -15.3192 27.9931 -4.95316 GPRESSAVG: 47310500 9.42365 -39.3957 -15.0792 -41.875 -18.1236 27.5077 -14.1803 27.3362 -5.45549 TIMING: 47310500 CPU: 83555.1, 0.00978054/step Wall: 83555.1, 0.00978054/step, 7.30688 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47310500 1881.1496 10381.3486 6853.5160 97.1273 -81634.2471 614.2952 0.0000 0.0000 24226.9844 -37579.8260 307.8797 -61806.8105 -37393.2181 309.3184 182.6781 219.8641 349287.6470 -5.1474 -4.7185 PRESSURE: 47311000 -1011.38 135.476 132.223 135.476 -331.995 13.509 132.223 13.509 -601.174 GPRESSURE: 47311000 -949.634 91.4172 4.50928 157.651 -326.332 -28.4096 52.2842 -7.91636 -583.952 PRESSAVG: 47311000 24.3366 0.967675 21.2926 0.967674 -1.16732 -13.4362 21.2926 -13.4362 11.581 GPRESSAVG: 47311000 23.0756 2.66609 21.0839 0.581305 -2.30934 -13.3939 18.7936 -13.6067 12.6821 TIMING: 47311000 CPU: 83559.9, 0.00970321/step Wall: 83559.9, 0.00970322/step, 7.24776 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47311000 1975.0199 10373.9859 6858.2495 87.8972 -81365.3781 392.2895 0.0000 0.0000 24478.0735 -37199.8625 311.0705 -61677.9361 -37012.0711 307.9977 -648.1841 -619.9727 350234.3044 11.5834 11.1495 LDB: ============= START OF LOAD BALANCING ============== 83565 LDB: ============== END OF LOAD BALANCING =============== 83565 LDB: =============== DONE WITH MIGRATION ================ 83565 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83565.4 LDB: Largest compute 2528 load 0.045882 is 13.9% of average load 0.330945 LDB: Average compute 0.012491 is 3.8% of average load 0.330945 LDB: TIME 83565.4 LOAD: AVG 0.330945 MAX 0.352055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83565.4 LOAD: AVG 0.330945 MAX 0.352055 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83565.4 LOAD: AVG 0.330945 MAX 0.349644 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83565.4 LDB: =============== DONE WITH MIGRATION ================ 83565.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47311500 -271.28 309.373 90.5055 309.373 450.954 -315.166 90.5055 -315.166 81.2785 GPRESSURE: 47311500 -65.7435 332.456 23.1091 203.662 341.554 -273.015 216.861 -123.872 20.2446 PRESSAVG: 47311500 -8.21274 10.0194 16.5167 10.0194 -12.4674 -38.256 16.5167 -38.256 -1.10002 GPRESSAVG: 47311500 -8.6195 11.5731 16.1921 9.47818 -12.7576 -39.1449 18.4 -37.4204 -1.8912 TIMING: 47311500 CPU: 83564.8, 0.00965493/step Wall: 83564.8, 0.00965493/step, 7.21036 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47311500 1912.2134 10561.3301 6921.1072 92.3904 -81629.8343 775.0005 0.0000 0.0000 24489.5486 -36878.2440 311.2164 -61367.7926 -36703.2107 310.6529 86.9843 98.6851 349508.8237 -7.2601 -7.7561 PRESSURE: 47312000 453.054 -44.7574 78.661 -44.7574 -212.201 21.78 78.661 21.78 -182.709 GPRESSURE: 47312000 378.283 -46.5937 198.854 -64.7402 -22.4145 56.1251 2.62706 67.0216 -229.7 PRESSAVG: 47312000 22.5673 -9.55221 46.7769 -9.55221 -7.56189 20.7298 46.7769 20.7298 -7.72951 GPRESSAVG: 47312000 22.3508 -7.94147 47.3557 -8.50332 -6.55047 21.1754 46.9755 22.1863 -7.36631 TIMING: 47312000 CPU: 83569.6, 0.00964143/step Wall: 83569.6, 0.00964143/step, 7.19893 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47312000 1963.1418 10525.7648 6908.5212 96.8598 -81514.4625 639.4576 0.0000 0.0000 24280.1390 -37100.5784 308.5552 -61380.7173 -36918.4129 311.0169 19.3810 42.0562 351150.2923 2.4253 2.8113 PRESSURE: 47312500 -154.402 40.7917 142.132 40.7917 69.9316 252.417 142.132 252.417 -355.628 GPRESSURE: 47312500 -97.6896 213.983 363.632 -48.081 69.4975 251.492 -117.93 128.454 -387.693 PRESSAVG: 47312500 -17.7277 16.366 33.8648 16.366 25.6926 40.0626 33.8648 40.0626 -14.0523 GPRESSAVG: 47312500 -16.7572 17.076 36.2762 16.1132 25.9466 39.4096 33.1103 37.2507 -14.7187 TIMING: 47312500 CPU: 83574.4, 0.0096869/step Wall: 83574.4, 0.0096869/step, 7.23154 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47312500 1934.0258 10424.4958 6907.5210 88.5623 -81325.3569 398.1072 0.0000 0.0000 24291.3821 -37281.2627 308.6980 -61572.6448 -37109.5200 309.0487 -146.6995 -138.6285 351382.5236 -2.0291 -1.8431 LDB: ============= START OF LOAD BALANCING ============== 83580.5 LDB: ============== END OF LOAD BALANCING =============== 83580.5 LDB: =============== DONE WITH MIGRATION ================ 83580.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83580.9 LDB: Largest compute 2619 load 0.043905 is 13.3% of average load 0.330732 LDB: Average compute 0.012489 is 3.8% of average load 0.330732 LDB: TIME 83580.9 LOAD: AVG 0.330732 MAX 0.354531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83580.9 LOAD: AVG 0.330732 MAX 0.354531 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83580.9 LOAD: AVG 0.330732 MAX 0.348747 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83580.9 LDB: =============== DONE WITH MIGRATION ================ 83580.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47313000 -171.102 128.231 274.261 128.231 -89.2203 67.5868 274.261 67.5868 236.985 GPRESSURE: 47313000 -63.1508 70.3822 393.58 -3.26624 -16.9147 54.2227 97.9459 52.7344 161.066 PRESSAVG: 47313000 -51.0087 -7.19456 -0.962954 -7.19456 3.08792 24.6935 -0.962954 24.6935 -11.2436 GPRESSAVG: 47313000 -52.2201 -8.25419 -1.44357 -6.7315 4.14102 25.1401 -0.659128 24.9602 -10.14 TIMING: 47313000 CPU: 83579.3, 0.00967373/step Wall: 83579.3, 0.00967374/step, 7.22037 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47313000 1905.9572 10408.4616 6912.5225 83.2992 -81483.2857 657.6738 0.0000 0.0000 24408.8012 -37106.5702 310.1902 -61515.3714 -36935.3165 309.2699 -7.7791 27.0002 348675.8846 -19.7215 -19.4064 PRESSURE: 47313500 127.949 -9.11965 -623.196 -9.11965 83.1144 3.72008 -623.196 3.72008 418.232 GPRESSURE: 47313500 183.589 30.817 -512.699 35.8964 60.8964 -56.3281 -541.882 -130.162 405.677 PRESSAVG: 47313500 -8.66271 -4.96915 -18.8016 -4.96915 -12.7082 -90.5102 -18.8016 -90.5102 -0.725825 GPRESSAVG: 47313500 -8.50847 -4.86772 -19.2277 -2.81418 -13.7574 -92.6233 -18.296 -89.1487 -0.421681 TIMING: 47313500 CPU: 83584.1, 0.0097152/step Wall: 83584.1, 0.0097152/step, 7.24997 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47313500 1904.4848 10475.9249 6884.9113 93.1424 -81634.4184 642.4349 0.0000 0.0000 24387.5106 -37246.0095 309.9197 -61633.5201 -37065.0192 309.8175 209.7651 216.7210 350493.6779 -7.3656 -7.5625 PRESSURE: 47314000 -610.088 27.5758 -296.251 27.5758 -774.543 215.028 -296.251 215.028 -127.236 GPRESSURE: 47314000 -638.729 193.533 -226.876 233.28 -745.98 44.0981 -350.536 164.506 -56.7842 PRESSAVG: 47314000 22.7993 -11.0465 2.61561 -11.0465 -2.26839 -0.447186 2.61561 -0.447186 -1.73584 GPRESSAVG: 47314000 23.2125 -12.3677 2.71546 -10.6643 -3.02428 0.385826 3.08288 -0.800025 -2.50118 TIMING: 47314000 CPU: 83589, 0.00978581/step Wall: 83589, 0.00978581/step, 7.3013 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47314000 1867.8035 10329.8704 6844.6458 85.4507 -81414.3459 659.0849 0.0000 0.0000 24306.0970 -37321.3935 308.8850 -61627.4905 -37146.4511 308.7003 -503.9556 -480.4977 351128.9874 6.2650 5.8957 PRESSURE: 47314500 152.949 158.597 58.2869 158.597 -98.8327 288.686 58.2869 288.686 -171.89 GPRESSURE: 47314500 93.8341 273.113 120.04 46.5598 67.8867 309.138 126.941 363.806 -201.435 PRESSAVG: 47314500 31.6706 -13.2813 -54.2595 -13.2813 0.357753 0.95607 -54.2595 0.95607 22.4049 GPRESSAVG: 47314500 30.4699 -12.5437 -53.884 -15.3326 0.596249 0.544404 -55.662 -0.367141 20.7139 TIMING: 47314500 CPU: 83593.9, 0.00968232/step Wall: 83593.9, 0.00968232/step, 7.22274 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47314500 1864.1656 10419.2553 6997.2118 84.2521 -81380.2029 741.7914 0.0000 0.0000 24256.0552 -37017.4714 308.2491 -61273.5266 -36836.2277 309.5499 -39.2578 -13.2380 351159.0838 18.1444 17.2600 LDB: ============= START OF LOAD BALANCING ============== 83596 LDB: ============== END OF LOAD BALANCING =============== 83596 LDB: =============== DONE WITH MIGRATION ================ 83596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83596.4 LDB: Largest compute 132 load 0.045319 is 13.7% of average load 0.329646 LDB: Average compute 0.012452 is 3.8% of average load 0.329646 LDB: TIME 83596.4 LOAD: AVG 0.329646 MAX 0.357688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83596.4 LOAD: AVG 0.329646 MAX 0.357688 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83596.4 LOAD: AVG 0.329646 MAX 0.348723 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83596.4 LDB: =============== DONE WITH MIGRATION ================ 83596.4 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 -479.895 -486.015 119 -486.015 -18.9067 146.967 119 146.967 -486.157 GPRESSURE: 47315000 -478.155 -564.036 70.164 -376.964 126.002 150.399 81.1497 289.763 -603.653 PRESSAVG: 47315000 11.2888 -24.8424 -43.9992 -24.8424 -9.80933 48.6627 -43.9992 48.6627 15.4105 GPRESSAVG: 47315000 10.3918 -24.8326 -43.9512 -25.2929 -6.90292 49.5227 -44.474 51.0059 15.6633 TIMING: 47315000 CPU: 83598.7, 0.00976775/step Wall: 83598.7, 0.00976775/step, 7.28512 hours remaining, 3951.871094 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: 47315000 1869.7712 10455.9506 6934.6200 82.5499 -81256.9301 574.3211 0.0000 0.0000 24341.6964 -36998.0209 309.3374 -61339.7173 -36816.3030 310.2080 -328.3194 -318.6020 351575.0047 5.6300 6.3841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47315000 PRESSURE: 47315500 97.8724 -192.887 -194.273 -192.887 -63.2018 -411.165 -194.273 -411.165 -283.333 GPRESSURE: 47315500 23.9074 -218.066 -220.056 -299.964 63.5291 -398.41 -120.417 -345.404 -274.537 PRESSAVG: 47315500 0.368418 -36.4437 -10.6546 -36.4437 3.51882 5.29226 -10.6546 5.29226 -22.6278 GPRESSAVG: 47315500 1.08925 -36.4303 -9.6283 -36.2585 1.72485 5.19505 -8.83519 4.45224 -22.0239 TIMING: 47315500 CPU: 83603.6, 0.00968842/step Wall: 83603.6, 0.00968842/step, 7.2246 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47315500 1962.9014 10487.9650 6928.5772 84.9165 -81327.7497 582.4471 0.0000 0.0000 24533.6893 -36747.2533 311.7773 -61280.9426 -36564.8744 310.4110 -82.8875 -62.3669 350904.7896 -6.2469 -6.4033 PRESSURE: 47316000 -326.655 2.15377 58.6703 2.15377 -413.716 -32.3553 58.6703 -32.3553 -44.9817 GPRESSURE: 47316000 -200.028 -12.5049 20.6456 -32.4285 -262.847 -37.7538 -26.9723 -18.3033 -203.136 PRESSAVG: 47316000 85.4216 -9.87834 33.5109 -9.87834 -60.7712 -4.83785 33.5109 -4.83785 4.57452 GPRESSAVG: 47316000 84.5259 -10.6052 31.5959 -8.48479 -59.7339 -5.58139 32.8246 -3.7351 3.99713 TIMING: 47316000 CPU: 83608.4, 0.00969224/step Wall: 83608.4, 0.00969224/step, 7.2261 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47316000 1914.9769 10516.4072 6887.3071 85.4436 -81112.1129 456.3281 0.0000 0.0000 24503.9312 -36747.7188 311.3991 -61251.6500 -36565.0931 311.0764 -261.7842 -222.0040 350938.3860 9.7417 9.5964 LDB: ============= START OF LOAD BALANCING ============== 83611.6 LDB: ============== END OF LOAD BALANCING =============== 83611.6 LDB: =============== DONE WITH MIGRATION ================ 83611.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83612 LDB: Largest compute 2504 load 0.043721 is 13.3% of average load 0.329720 LDB: Average compute 0.012446 is 3.8% of average load 0.329720 LDB: TIME 83612 LOAD: AVG 0.32972 MAX 0.353574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83612 LOAD: AVG 0.32972 MAX 0.353574 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83612 LOAD: AVG 0.32972 MAX 0.349266 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83612 LDB: =============== DONE WITH MIGRATION ================ 83612 Info: useSync: 1 useProxySync: 0 PRESSURE: 47316500 66.6203 -80.0695 -71.6659 -80.0695 -719.033 71.7445 -71.6659 71.7445 -509.922 GPRESSURE: 47316500 63.7278 24.4398 -208.577 -239.492 -696.423 45.6825 28.2601 157.296 -467.961 PRESSAVG: 47316500 38.1612 -28.521 5.09047 -28.521 -79.0328 -60.0979 5.09047 -60.0979 -43.9951 GPRESSAVG: 47316500 37.8172 -27.3726 5.82453 -28.8638 -79.6138 -57.6703 5.43458 -58.7619 -44.5432 TIMING: 47316500 CPU: 83613.3, 0.00972021/step Wall: 83613.3, 0.00972021/step, 7.24561 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47316500 1935.2968 10538.6833 6934.0385 87.4703 -81166.6276 538.7186 0.0000 0.0000 24558.0429 -36574.3773 312.0868 -61132.4202 -36394.0127 311.9504 -387.4448 -366.8856 351999.6310 -28.2889 -28.7799 PRESSURE: 47317000 319.665 61.2 -166.337 61.2 -26.4221 28.5076 -166.337 28.5076 448.326 GPRESSURE: 47317000 454.858 3.55962 188.404 -1.96301 43.3313 -38.5342 -258.813 -4.78925 266.617 PRESSAVG: 47317000 11.1154 -28.2561 38.8823 -28.2561 -32.8252 -10.7256 38.8823 -10.7256 11.3413 GPRESSAVG: 47317000 11.2317 -28.7447 37.8223 -28.0913 -34.8071 -12.3892 40.074 -12.1005 9.85803 TIMING: 47317000 CPU: 83618.1, 0.00966024/step Wall: 83618.1, 0.00966024/step, 7.19956 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47317000 1917.3698 10552.0373 6900.6658 94.5430 -81552.2432 727.8849 0.0000 0.0000 24629.7878 -36729.9547 312.9985 -61359.7425 -36546.2793 311.3406 247.1898 254.9354 350339.4703 -3.4562 -4.5725 PRESSURE: 47317500 -139.946 37.8571 68.6793 37.8571 -405.781 -23.3121 68.6793 -23.3121 209.782 GPRESSURE: 47317500 -60.6952 158.768 168.775 194.689 -459.843 -59.2126 131.354 -176.117 234.931 PRESSAVG: 47317500 71.904 10.1019 30.1105 10.1019 -44.4866 -9.1579 30.1105 -9.1579 9.93399 GPRESSAVG: 47317500 72.19 10.7622 30.2293 12.5353 -41.6106 -11.1388 30.6427 -9.65206 8.36839 TIMING: 47317500 CPU: 83623, 0.00973913/step Wall: 83623, 0.00973913/step, 7.25701 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47317500 1858.2974 10506.6743 6921.2729 90.5181 -81382.9304 481.9458 0.0000 0.0000 24580.0506 -36944.1713 312.3665 -61524.2220 -36762.5954 311.0828 -111.9818 -95.2025 350091.4490 12.4505 12.9826 LDB: ============= START OF LOAD BALANCING ============== 83627.1 LDB: ============== END OF LOAD BALANCING =============== 83627.1 LDB: =============== DONE WITH MIGRATION ================ 83627.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83627.5 LDB: Largest compute 2612 load 0.044540 is 13.5% of average load 0.329663 LDB: Average compute 0.012474 is 3.8% of average load 0.329663 LDB: TIME 83627.5 LOAD: AVG 0.329663 MAX 0.354012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83627.5 LOAD: AVG 0.329663 MAX 0.354012 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83627.5 LOAD: AVG 0.329663 MAX 0.348237 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83627.5 LDB: =============== DONE WITH MIGRATION ================ 83627.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47318000 -89.5263 -24.3913 61.5102 -24.3913 -82.5026 305.103 61.5102 305.103 286.907 GPRESSURE: 47318000 -155.548 -30.0477 159.668 220.921 -101.008 131.382 72.1198 277.874 448.452 PRESSAVG: 47318000 -18.5361 40.7569 -40.2041 40.7569 -37.847 -6.78152 -40.2041 -6.78152 7.47024 GPRESSAVG: 47318000 -19.1933 40.7474 -38.0686 40.0489 -37.1139 -4.79014 -40.6262 -6.85831 7.69141 TIMING: 47318000 CPU: 83627.9, 0.00973466/step Wall: 83627.9, 0.00973466/step, 7.25232 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47318000 1873.6732 10540.3729 6949.9617 89.7443 -81451.7689 712.4513 0.0000 0.0000 24213.4394 -37072.1261 307.7075 -61285.5655 -36905.7446 309.5187 38.2926 63.9653 350497.0916 -16.3043 -16.2053 PRESSURE: 47318500 -629.168 -72.5444 -117.734 -72.5444 -636.914 1.89203 -117.734 1.89203 -258.929 GPRESSURE: 47318500 -695.369 -81.8685 -107.408 110.824 -629.396 62.6261 -16.1918 -59.5253 -191.72 PRESSAVG: 47318500 24.1944 13.0091 -35.7594 13.0091 -44.8545 -29.5686 -35.7594 -29.5686 20.9435 GPRESSAVG: 47318500 25.9176 13.8087 -37.0893 17.1777 -44.1832 -29.8938 -34.2487 -30.8617 22.7834 TIMING: 47318500 CPU: 83632.7, 0.00972945/step Wall: 83632.7, 0.00972945/step, 7.24709 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47318500 1918.3299 10606.1640 6918.4599 86.4271 -81196.6144 436.9054 0.0000 0.0000 24406.7657 -36823.5623 310.1644 -61230.3280 -36650.5358 310.9104 -508.3372 -505.4946 350505.0556 0.0945 1.5060 PRESSURE: 47319000 -507.972 -251.673 36.5059 -251.673 -90.9078 -1.79956 36.5059 -1.79956 -435.368 GPRESSURE: 47319000 -532.016 -153.888 -15.0524 -357.747 -174.36 37.1252 -16.2252 -27.5226 -239.503 PRESSAVG: 47319000 31.1977 29.9176 3.3935 29.9176 -2.61369 12.2808 3.3935 12.2808 2.44177 GPRESSAVG: 47319000 30.2676 29.9547 2.5426 28.88 -0.679194 12.6005 3.04287 14.9552 2.60034 TIMING: 47319000 CPU: 83637.6, 0.00968259/step Wall: 83637.6, 0.00968259/step, 7.21084 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47319000 1893.5719 10384.8141 6966.4188 101.3610 -81403.9216 639.2626 0.0000 0.0000 24667.7980 -36750.6953 313.4816 -61418.4932 -36570.4707 311.0737 -344.7490 -315.2931 351218.9344 10.3419 10.7296 LDB: ============= START OF LOAD BALANCING ============== 83642.7 LDB: ============== END OF LOAD BALANCING =============== 83642.7 LDB: =============== DONE WITH MIGRATION ================ 83642.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83643 LDB: Largest compute 100 load 0.044554 is 13.6% of average load 0.328508 LDB: Average compute 0.012422 is 3.8% of average load 0.328508 LDB: TIME 83643 LOAD: AVG 0.328508 MAX 0.357002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83643 LOAD: AVG 0.328508 MAX 0.357002 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83643 LOAD: AVG 0.328508 MAX 0.347214 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83643 LDB: =============== DONE WITH MIGRATION ================ 83643 Info: useSync: 1 useProxySync: 0 PRESSURE: 47319500 -103.474 -222.905 142.156 -222.905 -198.273 292.203 142.156 292.203 203.264 GPRESSURE: 47319500 69.4474 -194.799 87.7648 -334.648 -270.529 241.902 208.563 119.642 197.078 PRESSAVG: 47319500 14.9804 4.75641 -3.00655 4.75641 -10.4773 -16.3565 -3.00655 -16.3565 25.1273 GPRESSAVG: 47319500 15.3533 7.27684 -2.05293 3.06415 -9.86153 -15.0579 -2.14107 -18.3098 24.9931 TIMING: 47319500 CPU: 83642.4, 0.00970343/step Wall: 83642.4, 0.00970343/step, 7.22501 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47319500 1887.8424 10400.2530 6947.4676 86.1100 -81762.3728 842.8832 0.0000 0.0000 24419.2388 -37178.5778 310.3229 -61597.8166 -37006.8665 310.3196 -32.8277 -1.3344 351047.1130 9.8768 10.1616 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 -241.444 86.7358 -222.794 86.7358 176.489 -209.988 -222.794 -209.988 459.924 GPRESSURE: 47320000 -144.219 103.84 -121.714 167.485 159.133 -56.4384 -242.793 -181.334 407.447 PRESSAVG: 47320000 19.8554 -41.1095 17.8919 -41.1095 22.0004 -15.6572 17.8919 -15.6572 -5.44636 GPRESSAVG: 47320000 19.9813 -42.7769 17.0596 -40.9601 20.6151 -16.8252 18.0159 -14.7755 -4.61791 TIMING: 47320000 CPU: 83647.3, 0.00980586/step Wall: 83647.3, 0.00980586/step, 7.29992 hours remaining, 3951.871094 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: 47320000 1885.0300 10515.3704 6889.2966 86.4169 -81575.8505 653.8321 0.0000 0.0000 24570.0032 -36975.9014 312.2388 -61545.9045 -36809.3170 310.0969 131.6564 140.7869 350688.4557 12.1365 11.9929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47320000 PRESSURE: 47320500 503.044 -402.121 -88.0126 -402.121 343.422 556.919 -88.0126 556.919 272.294 GPRESSURE: 47320500 367.914 -310.874 50.5213 -456.781 483.332 447.694 -165.673 616.162 318.685 PRESSAVG: 47320500 19.6534 -39.5582 -4.53562 -39.5582 17.8978 -20.32 -4.53562 -20.32 -22.1665 GPRESSAVG: 47320500 20.8549 -39.1103 -4.04616 -39.9369 17.6991 -20.2155 -4.91711 -20.3062 -23.725 TIMING: 47320500 CPU: 83652.2, 0.00970268/step Wall: 83652.2, 0.00970268/step, 7.22176 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47320500 1896.3515 10425.3866 6926.6908 95.1485 -81305.0801 630.9149 0.0000 0.0000 24396.8294 -36933.7583 310.0381 -61330.5877 -36758.8309 310.0246 372.9201 389.9769 348821.5869 5.1282 4.9430 LDB: ============= START OF LOAD BALANCING ============== 83658.2 LDB: ============== END OF LOAD BALANCING =============== 83658.2 LDB: =============== DONE WITH MIGRATION ================ 83658.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83658.6 LDB: Largest compute 2528 load 0.044463 is 13.5% of average load 0.329743 LDB: Average compute 0.012390 is 3.8% of average load 0.329743 LDB: TIME 83658.6 LOAD: AVG 0.329743 MAX 0.364987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83658.6 LOAD: AVG 0.329743 MAX 0.364987 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83658.6 LOAD: AVG 0.329743 MAX 0.3491 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83658.6 LDB: =============== DONE WITH MIGRATION ================ 83658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47321000 -584.816 -113.691 -335.041 -113.691 -113.825 -8.30348 -335.041 -8.30348 -504.463 GPRESSURE: 47321000 -464.071 -58.2878 -163.734 -81.1641 -112.953 -120.774 -271.723 -9.79483 -567.237 PRESSAVG: 47321000 13.2986 -25.3205 5.08425 -25.3205 -20.312 -9.47939 5.08425 -9.47939 26.3424 GPRESSAVG: 47321000 14.8382 -24.442 5.20562 -24.7603 -20.2221 -8.53455 5.22746 -9.26509 28.1186 TIMING: 47321000 CPU: 83657, 0.00974363/step Wall: 83657, 0.00974363/step, 7.25088 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47321000 1872.2683 10556.5619 6864.2538 76.5005 -81345.8830 743.1648 0.0000 0.0000 24473.3560 -36759.7777 311.0106 -61233.1337 -36583.5453 310.7627 -401.0345 -381.4203 351989.6821 6.4430 7.5782 PRESSURE: 47321500 44.2517 -292.838 27.2205 -292.838 72.8486 -85.8245 27.2205 -85.8245 -149.765 GPRESSURE: 47321500 191.76 -286.906 -49.509 -263.256 115.643 -128.071 64.8655 -22.4345 -231.064 PRESSAVG: 47321500 20.927 -25.3453 -78.378 -25.3453 0.696164 -37.387 -78.378 -37.387 48.4549 GPRESSAVG: 47321500 21.9576 -28.3089 -76.9296 -23.6811 1.34321 -36.5855 -80.9758 -38.8422 49.2609 TIMING: 47321500 CPU: 83661.9, 0.00972188/step Wall: 83661.9, 0.00972188/step, 7.23335 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47321500 1878.1479 10417.3369 6912.9292 87.1250 -81317.4738 643.2619 0.0000 0.0000 24493.3122 -36885.3607 311.2642 -61378.6729 -36706.8636 311.1710 -10.8881 25.4467 351298.6070 23.3593 24.1872 PRESSURE: 47322000 3.20375 -149.001 145.571 -149.001 440.441 -77.7822 145.571 -77.7822 310.008 GPRESSURE: 47322000 75.7666 32.3115 72.1786 -124.453 513.446 8.62797 77.8882 -121.062 259.288 PRESSAVG: 47322000 -0.907596 -20.8916 -44.4782 -20.8916 -7.24581 -36.4406 -44.4782 -36.4406 10.2985 GPRESSAVG: 47322000 -0.911498 -19.7222 -46.2175 -21.0514 -6.35457 -36.0586 -42.1709 -37.3479 9.68619 TIMING: 47322000 CPU: 83666.8, 0.00975973/step Wall: 83666.8, 0.00975973/step, 7.26016 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47322000 1945.5658 10433.3238 6875.4320 79.6235 -81495.9435 702.4912 0.0000 0.0000 24447.2160 -37012.2913 310.6784 -61459.5073 -36828.2130 310.0905 251.2175 282.8336 350923.8347 0.7150 0.8067 PRESSURE: 47322500 -119.089 -2.39724 -139.53 -2.39724 -651.115 -16.0791 -139.53 -16.0791 -218.028 GPRESSURE: 47322500 -209.001 -27.3467 -129.853 -101.046 -602.739 -50.165 -204.637 138.771 -73.446 PRESSAVG: 47322500 27.5992 -15.8304 26.8099 -15.8304 -45.5017 -5.71371 26.8099 -5.71371 -22.2023 GPRESSAVG: 47322500 29.1967 -17.8364 25.7076 -16.4264 -46.5798 -5.86292 28.868 -6.13195 -20.4375 TIMING: 47322500 CPU: 83671.7, 0.00977262/step Wall: 83671.7, 0.00977262/step, 7.26839 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47322500 1879.8287 10480.3253 6925.4262 95.4719 -80950.2677 409.4626 0.0000 0.0000 24587.0187 -36572.7343 312.4550 -61159.7530 -36398.7238 310.9827 -329.4108 -295.0620 352559.8713 -13.3682 -12.6069 LDB: ============= START OF LOAD BALANCING ============== 83673.9 LDB: ============== END OF LOAD BALANCING =============== 83673.9 LDB: =============== DONE WITH MIGRATION ================ 83673.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83674.2 LDB: Largest compute 2528 load 0.042975 is 13.1% of average load 0.328634 LDB: Average compute 0.012435 is 3.8% of average load 0.328634 LDB: TIME 83674.2 LOAD: AVG 0.328634 MAX 0.351931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83674.2 LOAD: AVG 0.328634 MAX 0.351931 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83674.2 LOAD: AVG 0.328634 MAX 0.347942 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83674.2 LDB: =============== DONE WITH MIGRATION ================ 83674.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47323000 -81.0602 -59.7065 -145.077 -59.7065 -295.861 -50.9695 -145.077 -50.9695 185.994 GPRESSURE: 47323000 -75.4728 -40.8446 -239.227 24.5177 -171.882 -32.4026 -152.127 -175.45 128.568 PRESSAVG: 47323000 15.5328 25.4952 -12.0076 25.4952 -20.7664 -26.0916 -12.0076 -26.0916 5.10363 GPRESSAVG: 47323000 15.2385 26.2171 -10.8392 27.1359 -21.1467 -26.9716 -13.0264 -23.8339 3.07286 TIMING: 47323000 CPU: 83676.5, 0.00975385/step Wall: 83676.5, 0.00975385/step, 7.25307 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47323000 1906.7573 10451.5764 6903.8329 80.4602 -81043.6437 427.3717 0.0000 0.0000 24258.6478 -37014.9974 308.2821 -61273.6452 -36835.6262 311.0409 -63.6423 -39.5958 351881.3169 -0.0433 -0.9451 PRESSURE: 47323500 -27.8157 -66.9539 -79.2473 -66.9539 283.182 155.137 -79.2473 155.137 154.377 GPRESSURE: 47323500 -72.3778 -111.834 -68.6448 -69.3343 438.049 35.2435 -158.509 27.5458 108.825 PRESSAVG: 47323500 13.4459 13.9928 -32.7161 13.9928 7.43878 -16.9292 -32.7161 -16.9292 36.7371 GPRESSAVG: 47323500 15.4602 11.6854 -31.6767 13.9164 6.14935 -14.5906 -30.8668 -14.3877 35.4677 TIMING: 47323500 CPU: 83681.4, 0.00970721/step Wall: 83681.4, 0.00970721/step, 7.21704 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47323500 1909.2645 10492.5227 6857.9151 86.4591 -81046.8642 554.1452 0.0000 0.0000 24395.6366 -36750.9210 310.0229 -61146.5576 -36584.6583 310.2298 136.5811 158.1657 352045.1711 19.2073 19.0257 PRESSURE: 47324000 -590.396 48.6001 39.7493 48.6001 -68.6798 -128.172 39.7493 -128.172 62.5416 GPRESSURE: 47324000 -564.755 179.729 49.7015 -51.8746 -148.45 -305.504 -70.1951 -113.024 82.1881 PRESSAVG: 47324000 22.4203 15.5812 -21.0279 15.5812 -21.4255 -17.5802 -21.0279 -17.5802 -24.5814 GPRESSAVG: 47324000 21.1911 16.0816 -21.4001 17.0023 -19.9401 -18.6362 -20.5102 -20.6022 -25.609 TIMING: 47324000 CPU: 83686.3, 0.00977074/step Wall: 83686.3, 0.00977074/step, 7.26291 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47324000 1882.4012 10412.4208 6914.4006 93.0915 -81438.5107 566.8948 0.0000 0.0000 24438.7737 -37130.5281 310.5711 -61569.3018 -36955.0123 309.1481 -198.8447 -210.3390 350982.5815 -7.8622 -8.1193 LDB: ============= START OF LOAD BALANCING ============== 83689.5 LDB: ============== END OF LOAD BALANCING =============== 83689.5 LDB: =============== DONE WITH MIGRATION ================ 83689.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83689.8 LDB: Largest compute 2528 load 0.047476 is 14.4% of average load 0.328598 LDB: Average compute 0.012442 is 3.8% of average load 0.328598 LDB: TIME 83689.8 LOAD: AVG 0.328598 MAX 0.369032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83689.8 LOAD: AVG 0.328598 MAX 0.369032 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83689.8 LOAD: AVG 0.328598 MAX 0.347827 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83689.8 LDB: =============== DONE WITH MIGRATION ================ 83689.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47324500 91.3494 -150.683 -206.256 -150.683 211.103 66.2355 -206.256 66.2355 23.8481 GPRESSURE: 47324500 7.95058 -228.61 -207.866 -138.862 283.202 167.145 -281.376 -88.2205 95.9677 PRESSAVG: 47324500 10.5946 10.2214 -22.3278 10.2214 -1.0974 -38.9003 -22.3278 -38.9003 11.1729 GPRESSAVG: 47324500 10.8838 9.92085 -22.0128 10.1364 -1.89704 -38.684 -23.6991 -38.9918 11.804 TIMING: 47324500 CPU: 83691.1, 0.00966647/step Wall: 83691.1, 0.00966647/step, 7.18407 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47324500 1916.2523 10365.5456 6857.1501 104.7575 -81217.5881 568.9570 0.0000 0.0000 24425.3567 -36979.5690 310.4006 -61404.9257 -36810.3789 309.5358 108.7670 129.0402 351666.6555 6.8900 6.9303 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 404.762 -60.947 116.048 -60.947 -92.1411 -39.3565 116.048 -39.3565 106.697 GPRESSURE: 47325000 392.676 121.95 197.53 -97.2772 55.6242 121.47 137.31 54.1019 13.3495 PRESSAVG: 47325000 60.1104 11.4228 10.2109 11.4228 -42.752 15.113 10.2109 15.113 39.8497 GPRESSAVG: 47325000 57.2134 12.554 11.7877 10.5997 -41.6527 15.857 8.25018 15.6515 40.1153 TIMING: 47325000 CPU: 83696, 0.00967302/step Wall: 83696, 0.00967302/step, 7.18759 hours remaining, 3951.871094 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: 47325000 1931.0831 10514.4080 6870.9571 78.4203 -81302.4478 535.7149 0.0000 0.0000 24292.1463 -37079.7181 308.7078 -61371.8644 -36898.7696 310.1362 139.7727 153.8831 350267.3947 19.0694 18.5587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47325000 PRESSURE: 47325500 -416.847 -6.68912 244.55 -6.68912 -149.604 336.929 244.55 336.929 -481.806 GPRESSURE: 47325500 -169.476 129.484 171.635 -41.73 -135.165 281.882 343.106 339.588 -515.874 PRESSAVG: 47325500 66.0802 -20.5143 -33.517 -20.5143 -13.0621 18.0053 -33.517 18.0053 24.528 GPRESSAVG: 47325500 66.9192 -19.6292 -32.7813 -19.6938 -12.0074 16.5854 -33.3203 18.115 23.3575 TIMING: 47325500 CPU: 83700.8, 0.00969389/step Wall: 83700.8, 0.00969389/step, 7.20175 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47325500 1878.9355 10437.4965 6914.2841 94.1700 -81170.3282 412.0976 0.0000 0.0000 24435.0401 -36998.3044 310.5237 -61433.3445 -36817.9754 310.3977 -349.4191 -273.5049 350716.6392 25.8487 26.0897 LDB: ============= START OF LOAD BALANCING ============== 83704.9 LDB: ============== END OF LOAD BALANCING =============== 83704.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83704.9 LDB: ============= START OF LOAD BALANCING ============== 83705.3 LDB: Largest compute 2612 load 0.044930 is 13.6% of average load 0.329654 LDB: Average compute 0.012418 is 3.8% of average load 0.329654 LDB: TIME 83705.3 LOAD: AVG 0.329654 MAX 0.359876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83705.3 LOAD: AVG 0.329654 MAX 0.359876 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83705.3 LOAD: AVG 0.329654 MAX 0.348918 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83705.3 LDB: =============== DONE WITH MIGRATION ================ 83705.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47326000 -97.1809 72.7752 -58.5967 72.7752 139.522 23.0472 -58.5967 23.0472 -210.45 GPRESSURE: 47326000 -182.239 5.91687 -107.442 6.78107 332.556 13.4746 -80.8245 -108.218 -290.353 PRESSAVG: 47326000 23.2671 24.9903 -13.7319 24.9903 37.3313 -17.3497 -13.7319 -17.3497 -16.7272 GPRESSAVG: 47326000 20.5934 24.2703 -15.6598 25.516 37.2078 -17.1823 -15.8671 -17.3479 -14.3927 TIMING: 47326000 CPU: 83705.7, 0.00976171/step Wall: 83705.7, 0.00976171/step, 7.25078 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47326000 1882.8021 10446.2600 6836.9173 89.7717 -81486.9455 654.3008 0.0000 0.0000 24324.5371 -37252.3565 309.1194 -61576.8936 -37072.4371 309.0485 -56.0364 -46.6787 350575.2918 14.6237 14.4695 PRESSURE: 47326500 -342.326 -261.101 -94.7406 -261.101 -172.7 315.515 -94.7406 315.515 -62.7252 GPRESSURE: 47326500 -300.362 -141.075 -6.32172 -208.802 -31.8676 320.478 118.549 232.077 -156.772 PRESSAVG: 47326500 24.1403 -17.7998 -56.8147 -17.7998 -3.59158 19.5668 -56.8147 19.5668 -6.22417 GPRESSAVG: 47326500 25.1519 -19.3017 -57.1377 -16.9831 -2.44874 20.1442 -55.2629 20.0901 -5.91896 TIMING: 47326500 CPU: 83710.5, 0.00969172/step Wall: 83710.5, 0.00969172/step, 7.19745 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47326500 1884.5565 10405.9913 6837.3846 86.0767 -81262.0902 637.8228 0.0000 0.0000 24174.0496 -37236.2087 307.2070 -61410.2583 -37058.2472 309.4325 -192.5838 -163.0007 352353.8734 4.7749 5.5947 PRESSURE: 47327000 -110.11 17.1396 22.8585 17.1396 -289.128 50.7035 22.8585 50.7035 356.804 GPRESSURE: 47327000 -8.78961 -165.529 -60.4359 214.483 -230.097 100.465 117.779 -94.9506 345.243 PRESSAVG: 47327000 33.0688 12.3325 -0.232074 12.3325 34.3249 -18.4651 -0.232074 -18.4651 -13.1761 GPRESSAVG: 47327000 32.2253 11.8646 0.281514 12.1234 32.5156 -18.5655 -2.20088 -19.0337 -11.5629 TIMING: 47327000 CPU: 83715.4, 0.00975453/step Wall: 83715.4, 0.00975453/step, 7.24274 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47327000 1882.8188 10473.9889 6864.6161 88.7642 -81566.3933 638.8559 0.0000 0.0000 24535.4711 -37081.8783 311.8000 -61617.3494 -36896.4811 309.8198 -14.1449 35.4519 350635.9583 18.0725 17.7260 LDB: ============= START OF LOAD BALANCING ============== 83720.5 LDB: ============== END OF LOAD BALANCING =============== 83720.5 LDB: =============== DONE WITH MIGRATION ================ 83720.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83720.9 LDB: Largest compute 2612 load 0.048230 is 14.7% of average load 0.329205 LDB: Average compute 0.012407 is 3.8% of average load 0.329205 LDB: TIME 83720.9 LOAD: AVG 0.329205 MAX 0.354609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83720.9 LOAD: AVG 0.329205 MAX 0.354609 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83720.9 LOAD: AVG 0.329205 MAX 0.348552 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83720.9 LDB: =============== DONE WITH MIGRATION ================ 83720.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47327500 -16.2491 -147.476 30.9142 -147.476 -203.127 156.21 30.9142 156.21 -390.37 GPRESSURE: 47327500 31.6016 -105.25 -136.815 -65.2167 -85.3228 20.351 240.308 95.2487 -421.259 PRESSAVG: 47327500 4.63576 -38.3251 45.6307 -38.3251 24.984 7.41794 45.6307 7.41794 -6.12668 GPRESSAVG: 47327500 4.63092 -40.9438 46.88 -38.8078 24.7073 8.89524 45.3341 7.36501 -6.17616 TIMING: 47327500 CPU: 83720.3, 0.00973626/step Wall: 83720.3, 0.00973626/step, 7.22782 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47327500 1912.9379 10452.8907 6883.2372 75.5791 -81045.1851 377.4236 0.0000 0.0000 24377.4551 -36965.6615 309.7919 -61343.1166 -36784.9024 310.4178 -203.2487 -158.3268 352589.9769 7.8310 7.7207 PRESSURE: 47328000 -297.772 -416.734 -320.788 -416.734 168.365 -171.808 -320.788 -171.808 -2.14823 GPRESSURE: 47328000 -155.365 -516.871 -174.079 -238.913 24.6608 -7.05148 -177.956 -115.264 11.9873 PRESSAVG: 47328000 3.19976 -9.45478 -0.803921 -9.45478 -21.1169 -15.463 -0.803921 -15.463 -10.3069 GPRESSAVG: 47328000 3.61794 -8.66755 -1.03168 -9.36879 -20.9974 -15.9361 0.706328 -18.294 -9.39386 TIMING: 47328000 CPU: 83725.1, 0.00968693/step Wall: 83725.1, 0.00968693/step, 7.18985 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47328000 1937.6536 10489.4899 6859.1120 92.9530 -81862.0448 941.3425 0.0000 0.0000 24350.1985 -37191.2952 309.4455 -61541.4937 -37015.5661 310.1401 -43.8517 -39.5723 350935.6665 -9.4080 -8.9244 PRESSURE: 47328500 -134.678 -65.2508 -85.0482 -65.2508 224.994 94.7629 -85.0482 94.7629 -22.7714 GPRESSURE: 47328500 -99.6429 -99.415 -148.093 -120.434 227.552 35.8141 -192.624 -92.0299 -35.5021 PRESSAVG: 47328500 30.4186 -54.5079 -38.3727 -54.5079 27.5515 -26.7101 -38.3727 -26.7101 5.79216 GPRESSAVG: 47328500 31.6607 -54.085 -39.4573 -54.7195 29.4369 -27.8868 -36.3226 -28.4152 6.5508 TIMING: 47328500 CPU: 83730, 0.0097404/step Wall: 83730, 0.0097404/step, 7.22819 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47328500 1888.7974 10515.8697 6868.2376 101.7076 -81623.9405 710.0207 0.0000 0.0000 24455.8677 -37083.4397 310.7883 -61539.3074 -36909.3652 309.9993 22.5149 30.8023 349916.4777 21.2541 22.5495 LDB: ============= START OF LOAD BALANCING ============== 83736.1 LDB: ============== END OF LOAD BALANCING =============== 83736.1 LDB: =============== DONE WITH MIGRATION ================ 83736.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83736.5 LDB: Largest compute 2523 load 0.045492 is 13.8% of average load 0.330026 LDB: Average compute 0.012435 is 3.8% of average load 0.330026 LDB: TIME 83736.5 LOAD: AVG 0.330026 MAX 0.357055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83736.5 LOAD: AVG 0.330026 MAX 0.357055 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83736.5 LOAD: AVG 0.330026 MAX 0.349008 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83736.5 LDB: =============== DONE WITH MIGRATION ================ 83736.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47329000 318.224 238.492 60.1653 238.492 -252.629 109.943 60.1653 109.943 5.19898 GPRESSURE: 47329000 285.222 85.98 -186.332 190.989 -247.834 218.206 175.166 -37.8141 58.2177 PRESSAVG: 47329000 13.8394 -21.314 -34.3124 -21.314 -8.72609 4.36316 -34.3124 4.36316 -6.58685 GPRESSAVG: 47329000 13.6118 -19.9297 -32.2415 -22.6993 -8.40086 3.31633 -35.0818 6.03504 -7.02198 TIMING: 47329000 CPU: 83734.9, 0.00977398/step Wall: 83734.9, 0.00977398/step, 7.25175 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47329000 1901.7056 10545.5109 6820.9973 88.1115 -81744.5382 935.5208 0.0000 0.0000 24494.8948 -36957.7973 311.2843 -61452.6921 -36784.4687 310.1204 23.5981 31.8686 350282.7133 -0.4912 -0.6037 PRESSURE: 47329500 -246.464 -38.1059 -39.6387 -38.1059 -158.249 -463.396 -39.6387 -463.396 303.581 GPRESSURE: 47329500 -290.671 -98.369 -46.9638 -70.6627 -200.376 -257.993 4.62217 -261.172 418.907 PRESSAVG: 47329500 -6.79154 28.2544 -52.8257 28.2544 59.3468 -12.3689 -52.8257 -12.3689 12.602 GPRESSAVG: 47329500 -7.10801 25.7698 -53.393 28.044 57.8979 -13.7361 -51.2581 -12.1586 11.793 TIMING: 47329500 CPU: 83739.7, 0.00968804/step Wall: 83739.7, 0.00968804/step, 7.18664 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47329500 1925.3689 10497.3725 6932.8176 112.7827 -81448.3053 589.0053 0.0000 0.0000 24289.1645 -37101.7938 308.6699 -61390.9583 -36930.2395 310.2128 -33.7109 -24.0465 351953.6172 21.7191 20.8610 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 257.613 149.1 205.996 149.1 322.098 167.852 205.996 167.852 -54.2561 GPRESSURE: 47330000 259.812 201.629 160.207 102.229 298.61 364.958 72.1638 5.54074 -11.1527 PRESSAVG: 47330000 -20.4444 20.6388 10.8362 20.6388 -29.2345 -9.80744 10.8362 -9.80744 5.38436 GPRESSAVG: 47330000 -22.3585 21.7942 12.7351 17.6148 -27.6993 -10.7291 10.1468 -9.18014 6.27056 TIMING: 47330000 CPU: 83744.6, 0.00969587/step Wall: 83744.6, 0.00969587/step, 7.1911 hours remaining, 3951.871094 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: 47330000 1892.5281 10473.9763 6843.0274 85.0437 -81666.5383 856.3943 0.0000 0.0000 24471.9577 -37043.6109 310.9928 -61515.5686 -36867.4460 310.3163 175.1519 182.4232 352134.8837 -14.7648 -14.5957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47330000 PRESSURE: 47330500 -398.06 169.101 194.087 169.101 600.036 211.93 194.087 211.93 -504.393 GPRESSURE: 47330500 -312.047 142.926 167.388 26.8061 684.585 192.155 253.306 236.622 -624.34 PRESSAVG: 47330500 -21.8344 -12.3169 16.7243 -12.3169 20.4639 -40.6667 16.7243 -40.6667 -29.1272 GPRESSAVG: 47330500 -21.7014 -11.314 16.4289 -9.51658 22.3649 -40.587 17.5383 -41.6341 -29.9032 TIMING: 47330500 CPU: 83749.4, 0.0097037/step Wall: 83749.4, 0.0097037/step, 7.19557 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47330500 1811.8270 10419.0989 6957.8443 84.0453 -81476.7718 762.0475 0.0000 0.0000 24266.0387 -37175.8700 308.3760 -61441.9088 -36996.9143 309.5029 -100.8055 -83.9342 352232.0649 -10.1659 -9.7466 LDB: ============= START OF LOAD BALANCING ============== 83751.6 LDB: ============== END OF LOAD BALANCING =============== 83751.6 LDB: =============== DONE WITH MIGRATION ================ 83751.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83752 LDB: Largest compute 2612 load 0.046067 is 14.0% of average load 0.328802 LDB: Average compute 0.012410 is 3.8% of average load 0.328802 LDB: TIME 83752 LOAD: AVG 0.328802 MAX 0.356004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83752 LOAD: AVG 0.328802 MAX 0.356004 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83752 LOAD: AVG 0.328802 MAX 0.348138 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83752 LDB: =============== DONE WITH MIGRATION ================ 83752 Info: useSync: 1 useProxySync: 0 PRESSURE: 47331000 -40.5282 -329.459 -46.2997 -329.459 61.2822 -70.2378 -46.2997 -70.2378 -351.82 GPRESSURE: 47331000 -40.357 -460.735 11.6567 -373.243 60.8888 -120.984 13.3423 -107.737 -331.211 PRESSAVG: 47331000 6.31228 22.4683 16.7335 22.4683 -21.4089 15.9024 16.7335 15.9024 -1.52969 GPRESSAVG: 47331000 6.56432 22.4861 16.5174 20.8594 -21.3396 15.9364 17.8489 15.6076 -1.48459 TIMING: 47331000 CPU: 83754.3, 0.00967758/step Wall: 83754.3, 0.00967758/step, 7.17485 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47331000 1959.5295 10372.7940 6881.2223 96.2272 -81398.6244 603.9859 0.0000 0.0000 24282.6530 -37202.2124 308.5871 -61484.8654 -37012.7626 309.2517 -110.3555 -103.5597 350431.3572 -5.5421 -5.4199 PRESSURE: 47331500 178.435 98.7593 1.16217 98.7593 247.646 37.253 1.16217 37.253 163.208 GPRESSURE: 47331500 144.34 229.159 -21.2808 57.3215 267.414 160.207 -104.619 83.0169 248.002 PRESSAVG: 47331500 98.4999 22.6885 -4.98917 22.6885 -91.393 -42.4121 -4.98917 -42.4121 11.1427 GPRESSAVG: 47331500 96.8919 22.788 -5.67558 23.228 -90.7824 -41.4168 -5.37648 -43.7411 11.2072 TIMING: 47331500 CPU: 83759.1, 0.00968186/step Wall: 83759.1, 0.00968186/step, 7.17668 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47331500 1904.8402 10405.7703 6843.9097 100.3123 -81420.4993 644.5807 0.0000 0.0000 24410.1724 -37110.9138 310.2076 -61521.0862 -36940.6577 310.0616 196.4300 219.9185 351694.3710 6.0832 5.7722 PRESSURE: 47332000 -241.754 217.648 457.034 217.648 148.745 35.8051 457.034 35.8051 -1017.37 GPRESSURE: 47332000 -223.624 256.503 321.253 390.854 169.76 -4.77043 319.42 -17.2046 -950.769 PRESSAVG: 47332000 28.9642 61.3349 48.4491 61.3349 23.3472 -7.53493 48.4491 -7.53493 7.75036 GPRESSAVG: 47332000 29.2139 60.5337 47.4574 60.5722 24.2517 -8.50434 47.0299 -9.497 7.38137 TIMING: 47332000 CPU: 83763.9, 0.00963678/step Wall: 83763.9, 0.00963678/step, 7.14192 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47332000 1942.1579 10495.2649 6860.0503 99.1395 -81400.7997 611.4627 0.0000 0.0000 24376.0199 -37016.7045 309.7736 -61392.7244 -36845.9060 310.5450 -370.1271 -334.8779 352152.8679 20.0206 20.2823 LDB: ============= START OF LOAD BALANCING ============== 83767.1 LDB: ============== END OF LOAD BALANCING =============== 83767.1 LDB: =============== DONE WITH MIGRATION ================ 83767.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83767.5 LDB: Largest compute 2612 load 0.047047 is 14.3% of average load 0.329072 LDB: Average compute 0.012391 is 3.8% of average load 0.329072 LDB: TIME 83767.5 LOAD: AVG 0.329072 MAX 0.355862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83767.5 LOAD: AVG 0.329072 MAX 0.355862 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83767.5 LOAD: AVG 0.329072 MAX 0.348387 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83767.5 LDB: =============== DONE WITH MIGRATION ================ 83767.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47332500 51.9584 -143.035 -124.038 -143.035 -399.188 -112.567 -124.038 -112.567 22.0862 GPRESSURE: 47332500 82.4225 -229.203 42.845 6.52637 -478.578 -83.636 24.0692 -147.797 79.3643 PRESSAVG: 47332500 36.3407 10.1974 52.2955 10.1974 34.8435 23.0948 52.2955 23.0948 42.6759 GPRESSAVG: 47332500 35.8497 8.44002 52.4015 11.9032 33.3009 22.5329 52.5699 25.7309 42.7848 TIMING: 47332500 CPU: 83768.7, 0.00966009/step Wall: 83768.7, 0.00966009/step, 7.15786 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47332500 1914.0560 10468.9825 6963.4703 108.9230 -81234.2117 495.0112 0.0000 0.0000 24395.5515 -36888.2172 310.0218 -61283.7687 -36716.5634 310.1766 -108.3813 -105.5971 351253.4717 37.9534 37.3118 PRESSURE: 47333000 -152.161 -97.5204 -448.585 -97.5204 -63.4268 -329.79 -448.585 -329.79 -812.48 GPRESSURE: 47333000 -168.716 -172.5 -475.124 -145.007 28.5478 -321.679 -373.525 -187.636 -755.881 PRESSAVG: 47333000 14.3485 50.2427 -36.362 50.2427 -4.31139 48.3664 -36.362 48.3664 11.4072 GPRESSAVG: 47333000 17.0276 49.6735 -37.1726 50.3255 -4.86125 49.4847 -36.8315 48.5949 12.1582 TIMING: 47333000 CPU: 83773.6, 0.00975344/step Wall: 83773.6, 0.00975344/step, 7.22567 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47333000 1926.7420 10413.9669 6938.6198 99.1770 -81634.1933 717.8683 0.0000 0.0000 24507.0879 -37030.7314 311.4393 -61537.8192 -36842.6786 309.9257 -342.6896 -298.6833 350944.2148 7.1481 8.1082 PRESSURE: 47333500 -288.493 -140.669 157.544 -140.669 111.577 326.227 157.544 326.227 -34.0925 GPRESSURE: 47333500 -327.873 -272.144 116.025 -169.003 111.844 374.184 40.4566 253.491 47.7036 PRESSAVG: 47333500 13.5585 26.8831 -62.2321 26.8831 -18.3729 17.3925 -62.2321 17.3925 24.6264 GPRESSAVG: 47333500 13.882 25.1057 -62.4396 25.8845 -17.5903 17.3133 -61.961 17.0216 25.6589 TIMING: 47333500 CPU: 83778.5, 0.00974837/step Wall: 83778.5, 0.00974837/step, 7.22056 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47333500 1920.4803 10399.1102 6905.4569 107.6175 -81568.4380 575.8625 0.0000 0.0000 24451.3743 -37208.5364 310.7312 -61659.9107 -37019.5812 311.3568 -70.3360 -56.1088 349975.3013 6.6040 7.3169 LDB: ============= START OF LOAD BALANCING ============== 83782.6 LDB: ============== END OF LOAD BALANCING =============== 83782.6 LDB: =============== DONE WITH MIGRATION ================ 83782.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83783 LDB: Largest compute 107 load 0.044578 is 13.5% of average load 0.330483 LDB: Average compute 0.012438 is 3.8% of average load 0.330483 LDB: TIME 83783 LOAD: AVG 0.330483 MAX 0.360426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3951.87 MB LDB: TIME 83783 LOAD: AVG 0.330483 MAX 0.360426 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: TIME 83783 LOAD: AVG 0.330483 MAX 0.35014 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3951.87 MB LDB: ============== END OF LOAD BALANCING =============== 83783 LDB: =============== DONE WITH MIGRATION ================ 83783 Info: useSync: 1 useProxySync: 0 PRESSURE: 47334000 -125.189 67.8288 205.646 67.8288 -237.201 -127.842 205.646 -127.842 134.408 GPRESSURE: 47334000 46.2491 87.639 62.0524 108.522 -237.441 5.82414 206.8 -238.833 40.1667 PRESSAVG: 47334000 13.9227 9.45992 -4.24822 9.45992 -6.72453 -39.2195 -4.24822 -39.2195 17.0016 GPRESSAVG: 47334000 14.5555 9.36949 -6.12556 9.02144 -7.47868 -38.6743 -3.7955 -41.7166 16.1694 TIMING: 47334000 CPU: 83783.4, 0.00976068/step Wall: 83783.4, 0.00976068/step, 7.22833 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47334000 1896.3249 10519.0726 6908.1365 95.6515 -81158.7294 546.5118 0.0000 0.0000 24500.0252 -36693.0070 311.3495 -61193.0322 -36514.3257 310.6394 -75.9941 -50.3418 351125.0358 8.0666 7.7487 PRESSURE: 47334500 544.015 344.154 178.247 344.154 -57.5145 261.725 178.247 261.725 -41.4537 GPRESSURE: 47334500 622.212 54.8832 186.354 192.569 -57.1918 278.097 286.583 156.036 -3.34436 PRESSAVG: 47334500 26.4736 -12.295 60.485 -12.295 14.2995 11.2924 60.485 11.2924 25.8269 GPRESSAVG: 47334500 25.4722 -12.7835 61.1129 -10.5112 14.6901 11.1874 62.3017 13.4686 28.4619 TIMING: 47334500 CPU: 83788.2, 0.00967783/step Wall: 83788.2, 0.00967783/step, 7.16563 hours remaining, 3951.871094 MB of memory in use. ENERGY: 47334500 1933.2664 10404.3137 6846.7441 100.2428 -81521.8100 810.0353 0.0000 0.0000 24615.8491 -36811.3586 312.8214 -61427.2078 -36623.8195 311.7158 148.3490 187.2254 350684.1858 22.2000 22.8747 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 -316.207 72.3697 -292.179 72.3697 -350.379 227.497 -292.179 227.497 342.144 GPRESSURE: 47335000 -238.543 -62.3902 -253.476 -5.99925 -177.736 200.885 -135.7 284.162 193.032 PRESSAVG: 47335000 39.9888 -85.9134 47.3226 -85.9134 -26.7221 -17.7207 47.3226 -17.7207 23.4307 GPRESSAVG: 47335000 40.7191 -86.2425 49.0301 -86.328 -27.3919 -18.4674 46.0346 -18.7081 20.3895 TIMING: 47335000 CPU: 83793.1, 0.00976851/step Wall: 83793.1, 0.00976851/step, 7.23141 hours remaining, 3952.000000 MB of memory 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 1943.3524 10512.7302 6849.2599 81.6040 -81313.8013 732.0660 0.0000 0.0000 24477.9735 -36716.8154 311.0693 -61194.7889 -36541.2752 310.5829 -108.1477 -74.4157 351530.1625 12.2325 11.2389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47335000 LDB: ============= START OF LOAD BALANCING ============== 83798.2 LDB: ============== END OF LOAD BALANCING =============== 83798.2 LDB: =============== DONE WITH MIGRATION ================ 83798.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83798.6 LDB: Largest compute 2528 load 0.048764 is 14.8% of average load 0.329166 LDB: Average compute 0.012424 is 3.8% of average load 0.329166 LDB: TIME 83798.6 LOAD: AVG 0.329166 MAX 0.35272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83798.6 LOAD: AVG 0.329166 MAX 0.35272 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83798.6 LOAD: AVG 0.329166 MAX 0.348143 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83798.6 LDB: =============== DONE WITH MIGRATION ================ 83798.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47335500 -145.677 -237.477 92.6194 -237.477 -91.0111 417.778 92.6194 417.778 -335.272 GPRESSURE: 47335500 -24.5416 -205.563 204.759 -120.005 -53.9224 359.337 49.712 267.336 -431.962 PRESSAVG: 47335500 -24.2109 -17.3597 46.7699 -17.3597 25.3143 57.1172 46.7699 57.1172 -21.4898 GPRESSAVG: 47335500 -23.2506 -17.226 46.9933 -15.6921 24.337 57.7635 47.9984 54.8563 -20.912 TIMING: 47335500 CPU: 83798, 0.00976639/step Wall: 83798, 0.00976639/step, 7.22849 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47335500 1903.4809 10427.5707 6909.7871 87.6031 -81578.5083 768.1036 0.0000 0.0000 24233.3350 -37248.6279 307.9604 -61481.9629 -37061.9267 309.5998 -190.6532 -170.1418 351665.6028 -6.7955 -6.6085 PRESSURE: 47336000 336.014 -168.329 -62.7299 -168.329 94.0898 209.032 -62.7299 209.032 -432.267 GPRESSURE: 47336000 379.722 -217.02 -85.159 -186.73 103.423 175.589 -129.453 456.761 -405.441 PRESSAVG: 47336000 22.3665 -20.9501 24.84 -20.9501 -16.7995 105.868 24.84 105.868 -2.46808 GPRESSAVG: 47336000 20.8045 -21.5374 23.844 -18.8544 -17.5431 104.339 26.3316 107.018 -1.68777 TIMING: 47336000 CPU: 83802.8, 0.00967262/step Wall: 83802.8, 0.00967262/step, 7.15774 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47336000 1927.3082 10344.1093 6874.2571 86.0584 -81322.7627 758.6982 0.0000 0.0000 24342.3446 -36989.9869 309.3457 -61332.3315 -36804.9762 309.3461 -0.7210 25.9013 350009.2288 1.0330 0.5245 PRESSURE: 47336500 323.308 99.3023 236.869 99.3023 377.275 -248.924 236.869 -248.924 -100.987 GPRESSURE: 47336500 315.436 206.778 293.141 100.38 428.184 -145.576 439.494 -135.329 -112.048 PRESSAVG: 47336500 8.29247 -2.4684 31.1323 -2.4684 -24.6882 10.9882 31.1323 10.9882 -21.7318 GPRESSAVG: 47336500 9.09628 -2.28382 31.9877 -3.60843 -23.3929 9.7598 30.2872 12.82 -19.7208 TIMING: 47336500 CPU: 83807.7, 0.00970054/step Wall: 83807.7, 0.00970054/step, 7.17705 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47336500 1874.3324 10422.8513 6889.6337 82.0603 -81234.1868 557.2248 0.0000 0.0000 24267.5390 -37140.5453 308.3950 -61408.0843 -36973.6460 309.0234 199.8654 210.5238 351035.4406 -12.7092 -11.3391 LDB: ============= START OF LOAD BALANCING ============== 83813.7 LDB: ============== END OF LOAD BALANCING =============== 83813.7 LDB: =============== DONE WITH MIGRATION ================ 83813.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83814.1 LDB: Largest compute 2613 load 0.047217 is 14.3% of average load 0.331258 LDB: Average compute 0.012439 is 3.8% of average load 0.331258 LDB: TIME 83814.1 LOAD: AVG 0.331258 MAX 0.354228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83814.1 LOAD: AVG 0.331258 MAX 0.354228 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83814.1 LOAD: AVG 0.331258 MAX 0.35097 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83814.1 LDB: =============== DONE WITH MIGRATION ================ 83814.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47337000 -297.716 -248.792 188.836 -248.792 -465.195 -294.537 188.836 -294.537 68.1125 GPRESSURE: 47337000 -330.948 -295.857 132.077 18.6812 -323.824 -145.681 245.761 -152.285 -1.73575 PRESSAVG: 47337000 -38.1853 -15.4587 45.327 -15.4587 41.3327 5.12407 45.327 5.12407 -12.968 GPRESSAVG: 47337000 -37.3158 -14.2696 44.8958 -14.5704 41.0894 5.80604 45.3114 4.28702 -11.5601 TIMING: 47337000 CPU: 83812.5, 0.00974606/step Wall: 83812.5, 0.00974606/step, 7.20938 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47337000 1902.9712 10533.2390 6905.8705 85.3905 -81211.9607 486.7358 0.0000 0.0000 24533.8229 -36763.9307 311.7790 -61297.7537 -36582.6554 308.9930 -231.5995 -218.8359 350985.1220 -3.2735 -2.5955 PRESSURE: 47337500 94.519 -80.8826 -7.00767 -80.8826 213.14 66.3019 -7.00767 66.3019 720.375 GPRESSURE: 47337500 138.41 94.1156 -37.4272 -183.181 239.262 53.2869 -16.8831 122.312 735.236 PRESSAVG: 47337500 -30.1982 -53.105 1.3549 -53.105 142.533 -12.2777 1.3549 -12.2777 11.7073 GPRESSAVG: 47337500 -30.6397 -52.0987 0.758367 -52.4258 142.403 -8.90553 1.27232 -9.02947 11.9416 TIMING: 47337500 CPU: 83817.4, 0.00972193/step Wall: 83817.4, 0.00972193/step, 7.19018 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47337500 1864.0526 10465.4003 6937.4736 85.8226 -81266.7870 600.1027 0.0000 0.0000 24571.6460 -36742.2892 312.2597 -61313.9352 -36560.4790 311.0916 342.6783 370.9694 349906.3434 41.3472 41.2349 PRESSURE: 47338000 -258.994 -17.2756 -170.858 -17.2756 -252.083 37.7726 -170.858 37.7726 -290.212 GPRESSURE: 47338000 -312.633 118.285 -205.254 121.502 -130.177 127.074 28.8841 -70.0868 -282.018 PRESSAVG: 47338000 -16.6441 -37.9604 15.7413 -37.9604 -0.853816 -10.4747 15.7413 -10.4747 -1.08546 GPRESSAVG: 47338000 -18.7127 -41.1066 15.1237 -36.2868 -2.76113 -11.0354 16.4803 -13.1353 -4.69863 TIMING: 47338000 CPU: 83822.3, 0.00969886/step Wall: 83822.3, 0.00969886/step, 7.17177 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47338000 1997.6615 10455.6056 6921.4264 93.6363 -81364.1157 710.4173 0.0000 0.0000 24557.3246 -36628.0440 312.0777 -61185.3686 -36449.5220 312.0435 -267.0962 -241.6092 350681.0522 -6.1944 -8.7242 PRESSURE: 47338500 -39.6262 -321.651 227.091 -321.651 -137.451 -56.4453 227.091 -56.4453 -178.939 GPRESSURE: 47338500 -124.587 -171.341 108.396 -198.712 -204.908 -51.3063 90.5235 -1.86484 34.2881 PRESSAVG: 47338500 -23.228 -28.9577 37.053 -28.9577 -0.659263 31.0586 37.053 31.0586 11.3531 GPRESSAVG: 47338500 -22.4996 -28.3973 37.8449 -28.1435 -1.57278 30.8965 37.064 31.9301 10.7588 TIMING: 47338500 CPU: 83827.1, 0.00977478/step Wall: 83827.1, 0.00977478/step, 7.22655 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47338500 1950.9253 10416.7398 6924.2118 98.0117 -81410.6714 602.2750 0.0000 0.0000 24522.4958 -36896.0120 311.6351 -61418.5078 -36713.0825 311.2458 -118.6720 -98.4021 350549.0849 -4.1781 -4.4379 LDB: ============= START OF LOAD BALANCING ============== 83829.3 LDB: ============== END OF LOAD BALANCING =============== 83829.3 LDB: =============== DONE WITH MIGRATION ================ 83829.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83829.7 LDB: Largest compute 2612 load 0.047482 is 14.5% of average load 0.328526 LDB: Average compute 0.012429 is 3.8% of average load 0.328526 LDB: TIME 83829.7 LOAD: AVG 0.328526 MAX 0.356663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83829.7 LOAD: AVG 0.328526 MAX 0.356663 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83829.7 LOAD: AVG 0.328526 MAX 0.347424 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83829.7 LDB: =============== DONE WITH MIGRATION ================ 83829.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47339000 -554.668 -172.571 -224.025 -172.571 -969.285 114.656 -224.025 114.656 -180.904 GPRESSURE: 47339000 -628.108 -167.324 -336.598 218.416 -837.701 75.059 -138.256 150.918 -248.539 PRESSAVG: 47339000 -15.0769 30.281 11.6258 30.281 46.7158 -21.8012 11.6258 -21.8012 -15.1919 GPRESSAVG: 47339000 -14.7615 30.4533 13.3536 31.3214 47.4087 -21.775 11.4091 -19.2525 -15.4608 TIMING: 47339000 CPU: 83832, 0.00973913/step Wall: 83832, 0.00973913/step, 7.19884 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47339000 1901.5293 10535.8157 6926.1407 94.2012 -81179.9233 602.6887 0.0000 0.0000 24396.0815 -36723.4662 310.0286 -61119.5477 -36544.3482 311.2369 -568.2856 -571.4493 350669.7073 5.4824 5.7288 PRESSURE: 47339500 -112.224 -62.4119 102.474 -62.4119 89.3105 85.4833 102.474 85.4833 -40.9239 GPRESSURE: 47339500 -57.6927 -209.44 47.2725 146.919 96.0459 -29.4577 -7.95982 91.6216 -116.006 PRESSAVG: 47339500 16.6567 -30.0123 -0.537538 -30.0123 18.3465 -8.52575 -0.537538 -8.52575 29.1898 GPRESSAVG: 47339500 14.8664 -29.1971 1.85475 -30.8592 17.6437 -9.29393 -1.48567 -9.59552 27.7734 TIMING: 47339500 CPU: 83836.9, 0.00975511/step Wall: 83836.9, 0.00975511/step, 7.2093 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47339500 1930.1786 10465.6761 6928.4638 99.9803 -81482.8354 716.0229 0.0000 0.0000 24532.2849 -36810.2289 311.7595 -61342.5138 -36634.3697 311.4309 -21.2791 -25.8841 350454.2468 21.3977 20.0945 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 252.321 393.727 27.3948 393.727 514.082 216.307 27.3948 216.307 -195.864 GPRESSURE: 47340000 331.379 144.928 265.31 425.74 536.186 200.273 132.058 194.323 -227.898 PRESSAVG: 47340000 -13.194 22.0918 7.5337 22.0918 11.6688 7.31393 7.5337 7.31393 19.6394 GPRESSAVG: 47340000 -14.0618 23.2826 7.25954 22.1721 10.8202 5.51681 8.67374 9.33388 20.0743 TIMING: 47340000 CPU: 83841.8, 0.00975806/step Wall: 83841.8, 0.00975806/step, 7.21012 hours remaining, 3952.000000 MB of memory 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 1876.7287 10310.4889 6892.2632 89.9101 -81445.9474 798.0316 0.0000 0.0000 24611.1130 -36867.4120 312.7612 -61478.5250 -36682.0538 310.5447 190.1797 213.2224 351349.9615 6.0381 5.6109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47340000 LDB: ============= START OF LOAD BALANCING ============== 83844.9 LDB: ============== END OF LOAD BALANCING =============== 83844.9 LDB: =============== DONE WITH MIGRATION ================ 83844.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83845.3 LDB: Largest compute 2612 load 0.043457 is 13.2% of average load 0.329144 LDB: Average compute 0.012424 is 3.8% of average load 0.329144 LDB: TIME 83845.3 LOAD: AVG 0.329144 MAX 0.357233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83845.3 LOAD: AVG 0.329144 MAX 0.357233 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83845.3 LOAD: AVG 0.329144 MAX 0.348249 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83845.3 LDB: =============== DONE WITH MIGRATION ================ 83845.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47340500 337.217 316.731 36.8014 316.731 -21.0852 -125.074 36.8014 -125.074 22.7227 GPRESSURE: 47340500 447.379 304.774 67.6332 199.683 -60.7325 -137.892 -111.55 -111.564 9.057 PRESSAVG: 47340500 40.589 3.44387 -49.3462 3.44387 -15.2677 30.9341 -49.3462 30.9341 11.9128 GPRESSAVG: 47340500 41.5824 4.7656 -49.4173 4.47048 -15.3856 33.0808 -48.9628 29.8294 12.8937 TIMING: 47340500 CPU: 83846.7, 0.00977674/step Wall: 83846.7, 0.00977674/step, 7.22257 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47340500 1908.9536 10363.9577 6890.5129 90.0583 -81512.0512 709.8097 0.0000 0.0000 24445.4115 -37103.3475 310.6555 -61548.7590 -36928.8268 310.2608 112.9516 131.9012 349951.2706 12.4114 13.0302 PRESSURE: 47341000 234.707 -74.0929 -102.985 -74.0929 557.654 141.403 -102.985 141.403 -21.7655 GPRESSURE: 47341000 298.231 -71.5676 -130.918 96.4464 523.637 210.308 -64.5212 93.182 8.57248 PRESSAVG: 47341000 37.4512 11.5473 23.3537 11.5473 -27.9287 28.413 23.3537 28.413 -4.39825 GPRESSAVG: 47341000 36.8925 11.7422 26.1211 8.57633 -26.6251 27.3738 25.3893 28.6011 -4.87835 TIMING: 47341000 CPU: 83851.5, 0.0097261/step Wall: 83851.5, 0.0097261/step, 7.18381 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47341000 1850.5515 10470.0593 6852.1294 85.4844 -81560.8706 687.7412 0.0000 0.0000 24156.9551 -37457.9496 306.9897 -61614.9047 -37273.0476 308.5416 256.8650 276.8134 350556.8137 1.7081 1.7963 PRESSURE: 47341500 -202.641 307.41 131.664 307.41 246.399 0.767156 131.664 0.767156 32.0969 GPRESSURE: 47341500 -172.357 54.8027 165.694 273.642 430.477 -61.522 8.03648 -198.406 -44.5289 PRESSAVG: 47341500 58.2395 -6.49401 -15.933 -6.49401 -26.4271 -21.2963 -15.933 -21.2963 -23.0044 GPRESSAVG: 47341500 57.3677 -9.22845 -15.0215 -5.5492 -28.1968 -20.2203 -17.2217 -21.7496 -24.1126 TIMING: 47341500 CPU: 83856.4, 0.00971256/step Wall: 83856.4, 0.00971255/step, 7.17245 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47341500 1871.8423 10479.6365 6839.7756 83.5648 -81734.9171 698.2415 0.0000 0.0000 24265.3431 -37496.5134 308.3671 -61761.8565 -37327.3477 308.1692 25.2849 71.1971 349591.8872 2.9360 1.6861 LDB: ============= START OF LOAD BALANCING ============== 83860.5 LDB: ============== END OF LOAD BALANCING =============== 83860.5 LDB: =============== DONE WITH MIGRATION ================ 83860.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83860.9 LDB: Largest compute 2613 load 0.044725 is 13.6% of average load 0.329458 LDB: Average compute 0.012430 is 3.8% of average load 0.329458 LDB: TIME 83860.9 LOAD: AVG 0.329458 MAX 0.358443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83860.9 LOAD: AVG 0.329458 MAX 0.358443 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83860.9 LOAD: AVG 0.329458 MAX 0.348941 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83860.9 LDB: =============== DONE WITH MIGRATION ================ 83860.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47342000 1.58042 -109.418 50.75 -109.418 52.7211 -494.943 50.75 -494.943 -10.5568 GPRESSURE: 47342000 101.065 -5.39659 230.425 50.947 179.912 -347.179 -209.905 -186.027 -171.071 PRESSAVG: 47342000 89.9728 -81.1104 10.7883 -81.1104 -12.372 -26.391 10.7883 -26.391 1.69735 GPRESSAVG: 47342000 90.2899 -80.3085 10.0724 -78.6817 -12.8007 -24.5946 9.38995 -26.0162 0.854304 TIMING: 47342000 CPU: 83861.2, 0.00973921/step Wall: 83861.2, 0.00973921/step, 7.19078 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47342000 1856.8477 10429.0070 6935.9569 90.7902 -82102.5732 899.4197 0.0000 0.0000 24365.2093 -37525.3423 309.6363 -61890.5517 -37353.6659 308.8090 14.5816 36.6354 349452.8049 26.4327 26.1145 PRESSURE: 47342500 -800.057 -13.0123 368.902 -13.0123 -296.931 175.198 368.902 175.198 -363.858 GPRESSURE: 47342500 -731.656 -8.84361 297.551 -92.6377 -403.278 158.841 498.219 173.017 -286.602 PRESSAVG: 47342500 -10.0684 -28.9279 -20.5855 -28.9279 23.5259 1.95559 -20.5855 1.95559 19.2571 GPRESSAVG: 47342500 -9.9691 -28.5961 -23.5551 -27.6951 22.9173 0.942402 -17.5209 3.19676 18.5796 TIMING: 47342500 CPU: 83866.1, 0.00968314/step Wall: 83866.1, 0.00968314/step, 7.14804 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47342500 1890.3116 10510.5886 6897.6522 91.5676 -81583.4412 564.0137 0.0000 0.0000 24440.5962 -37188.7114 310.5943 -61629.3076 -37003.3527 308.8618 -486.9488 -473.8453 352104.2255 10.9049 10.5093 PRESSURE: 47343000 140.446 -15.4641 170.95 -15.4641 -159.974 -113.713 170.95 -113.713 78.2742 GPRESSURE: 47343000 174.462 14.1014 115.391 194.503 -272.029 -115.386 59.0999 -168.496 181.656 PRESSAVG: 47343000 64.9248 29.7469 23.7685 29.7469 -27.5673 2.92603 23.7685 2.92603 -9.79788 GPRESSAVG: 47343000 65.1393 28.1404 24.9699 27.5667 -26.0919 4.88473 20.8281 3.53174 -9.37006 TIMING: 47343000 CPU: 83870.9, 0.00965691/step Wall: 83870.9, 0.00965691/step, 7.12734 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47343000 1852.0087 10406.1354 6945.2368 100.9766 -81195.1851 559.9102 0.0000 0.0000 24414.8969 -36916.0206 310.2677 -61330.9175 -36746.1200 309.7071 19.5819 28.0295 351493.9924 9.1865 9.8924 LDB: ============= START OF LOAD BALANCING ============== 83876 LDB: ============== END OF LOAD BALANCING =============== 83876 LDB: =============== DONE WITH MIGRATION ================ 83876 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83876.4 LDB: Largest compute 2528 load 0.046190 is 14.0% of average load 0.330741 LDB: Average compute 0.012453 is 3.8% of average load 0.330741 LDB: TIME 83876.4 LOAD: AVG 0.330741 MAX 0.354975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83876.4 LOAD: AVG 0.330741 MAX 0.354975 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83876.4 LOAD: AVG 0.330741 MAX 0.350397 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83876.4 LDB: =============== DONE WITH MIGRATION ================ 83876.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47343500 444.432 -246.331 -201.686 -246.331 -530.008 122.235 -201.686 122.235 -252.261 GPRESSURE: 47343500 428.572 -177.548 -188.874 -275.706 -275.045 260.269 -85.1363 148.435 -461.436 PRESSAVG: 47343500 15.7887 2.283 -99.3351 2.283 27.6973 -14.1088 -99.3351 -14.1088 -32.017 GPRESSAVG: 47343500 16.8657 3.12859 -98.8108 0.496931 26.9098 -14.7572 -100.418 -15.985 -33.1666 TIMING: 47343500 CPU: 83875.8, 0.00973364/step Wall: 83875.8, 0.00973364/step, 7.18261 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47343500 1914.8096 10445.6732 6884.5687 86.1201 -81170.0373 617.5888 0.0000 0.0000 24489.2557 -36732.0212 311.2126 -61221.2769 -36547.9605 311.3408 -112.6125 -102.6361 351774.4465 3.8230 3.5363 PRESSURE: 47344000 -112.602 83.0602 -404.53 83.0602 -467.073 119.103 -404.53 119.103 -72.8001 GPRESSURE: 47344000 -104.715 63.0783 -198.07 142.479 -375.751 93.898 -216.137 71.6768 -101.442 PRESSAVG: 47344000 13.6616 -18.1055 -86.6762 -18.1055 -3.27251 -33.0162 -86.6762 -33.0162 3.37024 GPRESSAVG: 47344000 13.9301 -18.3823 -86.9306 -15.743 -3.5062 -33.455 -86.9804 -32.9731 1.83708 TIMING: 47344000 CPU: 83880.6, 0.00965361/step Wall: 83880.6, 0.00965361/step, 7.12222 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47344000 1875.0679 10402.4900 6870.5709 92.8376 -81223.3869 627.9824 0.0000 0.0000 24402.9538 -36951.4844 310.1159 -61354.4382 -36776.5973 310.6665 -217.4918 -193.9693 352866.9725 4.5864 4.0870 PRESSURE: 47344500 -226.439 -247.876 -1.01167 -247.876 251.333 146.618 -1.01167 146.618 -843.865 GPRESSURE: 47344500 -179.037 -161.702 -117.169 -132.495 245.572 216.141 155.919 89.8494 -806.151 PRESSAVG: 47344500 -14.3535 -44.0952 -38.7038 -44.0952 8.43079 50.446 -38.7038 50.446 3.63456 GPRESSAVG: 47344500 -14.7727 -47.0631 -37.5586 -42.1337 8.98405 51.6069 -39.2675 47.4237 4.32183 TIMING: 47344500 CPU: 83885.4, 0.00966462/step Wall: 83885.4, 0.00966462/step, 7.129 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47344500 1938.7246 10438.5695 6885.7824 84.1458 -81249.0305 695.2680 0.0000 0.0000 24618.3877 -36588.1525 312.8537 -61206.5402 -36399.4554 311.0244 -272.9902 -246.5386 351476.1936 -0.7627 -0.4889 LDB: ============= START OF LOAD BALANCING ============== 83891.5 LDB: ============== END OF LOAD BALANCING =============== 83891.5 LDB: =============== DONE WITH MIGRATION ================ 83891.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83891.9 LDB: Largest compute 2528 load 0.044606 is 13.6% of average load 0.328418 LDB: Average compute 0.012390 is 3.8% of average load 0.328418 LDB: TIME 83891.9 LOAD: AVG 0.328418 MAX 0.357363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83891.9 LOAD: AVG 0.328418 MAX 0.357363 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83891.9 LOAD: AVG 0.328418 MAX 0.347918 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83891.9 LDB: =============== DONE WITH MIGRATION ================ 83891.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47345000 92.8646 -39.2733 -43.6242 -39.2733 579.091 91.0794 -43.6242 91.0794 60.5943 GPRESSURE: 47345000 255.517 -188.464 9.7635 -89.2603 404.183 101.432 -120.556 -97.9335 180.421 PRESSAVG: 47345000 20.5012 -5.38331 -76.5674 -5.38331 25.1317 -0.279632 -76.5674 -0.279632 -30.4332 GPRESSAVG: 47345000 20.8698 -5.24612 -77.2098 -5.5759 25.6837 -2.05372 -75.9945 1.4537 -29.5616 TIMING: 47345000 CPU: 83890.3, 0.00968137/step Wall: 83890.3, 0.00968137/step, 7.14001 hours remaining, 3952.000000 MB of memory 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 1868.9385 10390.1430 6926.9735 78.7723 -81431.7343 843.2795 0.0000 0.0000 24539.2912 -36784.3362 311.8485 -61323.6275 -36606.0259 311.6687 244.1835 280.0403 351229.9913 5.0665 5.6640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47345000 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: 47345500 437.941 -234.874 318.426 -234.874 119.325 128.187 318.426 128.187 38.7637 GPRESSURE: 47345500 429.18 -114.336 264.749 -69.7648 270.044 94.6433 410.718 -200.446 21.9296 PRESSAVG: 47345500 6.25681 -0.103613 -33.0066 -0.103613 -30.0775 2.61839 -33.0066 2.61839 7.51028 GPRESSAVG: 47345500 5.33246 0.094809 -33.0167 -0.434374 -29.7409 1.55242 -31.4565 0.985239 8.52848 TIMING: 47345500 CPU: 83895.1, 0.00963989/step Wall: 83895.1, 0.00963989/step, 7.10808 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47345500 1908.2230 10474.7471 6969.3110 97.0319 -81305.4404 717.5329 0.0000 0.0000 24449.5931 -36689.0013 310.7086 -61138.5944 -36515.8235 310.9119 198.6766 240.3845 352239.8867 -5.4368 -5.2933 PRESSURE: 47346000 -345.425 -254.766 158.32 -254.766 -97.0989 -50.8488 158.32 -50.8488 168.971 GPRESSURE: 47346000 -254.523 -94.9303 142.808 -416.566 -118.575 -208.106 326.145 184.015 159.961 PRESSAVG: 47346000 -39.0884 -18.3749 -48.36 -18.3749 -2.38663 -33.2421 -48.36 -33.2421 4.01822 GPRESSAVG: 47346000 -38.7488 -17.8395 -49.3636 -17.7887 -1.60432 -33.5302 -46.6311 -33.6046 4.37279 TIMING: 47346000 CPU: 83899.9, 0.00966222/step Wall: 83899.9, 0.00966222/step, 7.1232 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47346000 1938.9616 10370.3798 6865.9388 94.6977 -80850.0670 408.4508 0.0000 0.0000 24445.2706 -36726.3678 310.6537 -61171.6383 -36546.3851 311.4054 -91.1841 -71.0459 352673.3967 -12.4856 -11.9935 PRESSURE: 47346500 364.602 117.187 -96.4282 117.187 18.2653 -125.283 -96.4282 -125.283 442.005 GPRESSURE: 47346500 309.587 119.535 -145.321 16.9211 -8.92216 154.376 63.7607 -78.4079 497.979 PRESSAVG: 47346500 -6.48017 30.1868 -1.6828 30.1868 13.7062 -8.29606 -1.6828 -8.29606 30.5921 GPRESSAVG: 47346500 -5.7337 29.9358 0.412766 28.7625 10.7221 -6.41333 -3.07696 -7.71858 30.3119 TIMING: 47346500 CPU: 83904.8, 0.00970047/step Wall: 83904.8, 0.00970047/step, 7.15006 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47346500 1930.8522 10416.6038 6886.6506 97.7923 -81475.8150 761.0477 0.0000 0.0000 24436.1502 -36946.7181 310.5378 -61382.8684 -36762.0027 310.4004 274.9576 266.2148 351068.1287 12.6060 11.7668 LDB: ============= START OF LOAD BALANCING ============== 83907 LDB: ============== END OF LOAD BALANCING =============== 83907 LDB: =============== DONE WITH MIGRATION ================ 83907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83907.4 LDB: Largest compute 2612 load 0.044837 is 13.6% of average load 0.330557 LDB: Average compute 0.012471 is 3.8% of average load 0.330557 LDB: TIME 83907.4 LOAD: AVG 0.330557 MAX 0.362943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83907.4 LOAD: AVG 0.330557 MAX 0.362943 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83907.4 LOAD: AVG 0.330557 MAX 0.349862 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83907.4 LDB: =============== DONE WITH MIGRATION ================ 83907.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47347000 12.37 -23.0333 -20.3484 -23.0333 -826.167 314.158 -20.3484 314.158 -161.029 GPRESSURE: 47347000 -166.178 -65.2831 141.873 -53.2619 -586.398 326.278 -133.673 251.432 -151.913 PRESSAVG: 47347000 -7.25114 -7.06353 -26.9213 -7.06353 -12.2564 18.1568 -26.9213 18.1568 14.1036 GPRESSAVG: 47347000 -8.54323 -5.94288 -28.1933 -8.34965 -12.8671 16.5213 -25.904 20.279 14.5132 TIMING: 47347000 CPU: 83909.6, 0.00970583/step Wall: 83909.6, 0.00970583/step, 7.15266 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47347000 1908.9906 10463.8903 6967.7722 93.0182 -81399.4153 621.4898 0.0000 0.0000 24521.8666 -36822.3877 311.6271 -61344.2543 -36635.0947 310.3896 -324.9420 -301.4963 352879.7626 -1.8013 -2.2991 PRESSURE: 47347500 352.491 165.891 -211.611 165.891 8.68207 -263.167 -211.611 -263.167 663.318 GPRESSURE: 47347500 303.793 35.7821 -421.173 360.407 131.286 -259.664 -228.687 -207.807 651.666 PRESSAVG: 47347500 -16.9666 33.2499 -73.3917 33.2499 15.3876 -43.264 -73.3917 -43.264 0.253682 GPRESSAVG: 47347500 -16.0697 32.5505 -75.8401 32.8431 16.7534 -42.6356 -75.1956 -41.495 0.235589 TIMING: 47347500 CPU: 83914.5, 0.00968561/step Wall: 83914.5, 0.0096856/step, 7.13641 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47347500 1921.7187 10385.7226 6876.5447 87.5671 -81328.6279 904.3648 0.0000 0.0000 24534.8505 -36617.8596 311.7921 -61152.7100 -36451.3642 310.5518 341.4971 362.2482 352612.8530 -0.4418 0.3064 PRESSURE: 47348000 -165.094 67.2934 -417.89 67.2934 150.867 -214.679 -417.89 -214.679 2.10479 GPRESSURE: 47348000 14.4723 42.2813 -330.203 146.414 132.246 -139.809 -380.123 -192.873 -40.0753 PRESSAVG: 47348000 53.3133 -10.5383 -14.0473 -10.5383 -7.17282 -27.0206 -14.0473 -27.0206 1.58833 GPRESSAVG: 47348000 49.9599 -10.5015 -12.9024 -8.93223 -7.96897 -28.0817 -13.5312 -27.9859 2.64556 TIMING: 47348000 CPU: 83919.3, 0.00962785/step Wall: 83919.3, 0.00962785/step, 7.09252 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47348000 1920.0702 10362.5666 6884.0330 90.4050 -81315.2167 725.4155 0.0000 0.0000 24656.7376 -36675.9887 313.3410 -61332.7263 -36494.9065 311.5327 -4.0407 35.5477 352028.9680 15.9096 14.8788 LDB: ============= START OF LOAD BALANCING ============== 83922.4 LDB: ============== END OF LOAD BALANCING =============== 83922.4 LDB: =============== DONE WITH MIGRATION ================ 83922.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83922.8 LDB: Largest compute 2612 load 0.047734 is 14.6% of average load 0.327356 LDB: Average compute 0.012371 is 3.8% of average load 0.327356 LDB: TIME 83922.8 LOAD: AVG 0.327356 MAX 0.354153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83922.8 LOAD: AVG 0.327356 MAX 0.354153 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83922.8 LOAD: AVG 0.327356 MAX 0.346836 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83922.8 LDB: =============== DONE WITH MIGRATION ================ 83922.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47348500 -511.582 -214.632 105.288 -214.632 -600.111 95.9175 105.288 95.9175 -105.045 GPRESSURE: 47348500 -519.484 -90.249 168.686 -100.059 -571.221 283.886 340.338 183.343 -75.7559 PRESSAVG: 47348500 42.7658 19.3985 -13.0053 19.3985 -133.528 -2.27703 -13.0053 -2.27703 -17.6096 GPRESSAVG: 47348500 41.5331 18.6678 -15.2985 18.9901 -132.671 -0.502692 -10.7328 -1.6929 -16.7974 TIMING: 47348500 CPU: 83924.1, 0.00969943/step Wall: 83924.1, 0.00969943/step, 7.1439 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47348500 1878.2164 10437.3334 6907.5627 90.9672 -80978.2918 440.4585 0.0000 0.0000 24349.1425 -36874.6111 309.4321 -61223.7536 -36691.7802 310.4941 -405.5792 -388.8201 351877.0261 -36.1238 -35.9785 PRESSURE: 47349000 461.206 13.1167 154.954 13.1167 14.3942 135.35 154.954 135.35 -195.011 GPRESSURE: 47349000 397.674 -37.3661 178.004 94.4953 -18.381 196.161 94.3823 136.566 -70.775 PRESSAVG: 47349000 105.498 61.1489 -22.5763 61.1489 -97.2418 16.7291 -22.5763 16.7291 -36.6025 GPRESSAVG: 47349000 105.637 62.5024 -22.8794 62.5317 -98.4935 17.1603 -21.956 16.7453 -37.0044 TIMING: 47349000 CPU: 83929, 0.00968329/step Wall: 83929, 0.00968329/step, 7.13067 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47349000 1936.6943 10405.2360 6889.4572 82.4225 -81398.8459 731.1373 0.0000 0.0000 24475.7323 -36878.1662 311.0408 -61353.8984 -36699.7174 310.0681 93.5297 102.8394 351111.1416 -9.4489 -9.9536 PRESSURE: 47349500 -516.096 -135.514 127.345 -135.514 -205.56 -98.1897 127.345 -98.1897 -79.2826 GPRESSURE: 47349500 -322.309 110.35 101.561 -226.601 -46.818 -100.722 157.418 -230.966 -301.912 PRESSAVG: 47349500 34.8451 38.6099 -24.2599 38.6099 -12.3847 57.7541 -24.2599 57.7541 -22.8855 GPRESSAVG: 47349500 33.5006 39.7502 -25.5216 37.1996 -10.3377 57.1255 -24.2164 56.6306 -22.9691 TIMING: 47349500 CPU: 83933.8, 0.00957177/step Wall: 83933.8, 0.00957177/step, 7.04721 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47349500 1940.3483 10385.9120 6917.9112 93.8106 -81208.0690 683.2179 0.0000 0.0000 24313.0849 -36873.7841 308.9738 -61186.8690 -36699.9578 310.6440 -266.9797 -223.6795 352072.9662 -0.1417 0.0646 LDB: ============= START OF LOAD BALANCING ============== 83937.9 LDB: ============== END OF LOAD BALANCING =============== 83937.9 LDB: =============== DONE WITH MIGRATION ================ 83937.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83938.3 LDB: Largest compute 2612 load 0.046607 is 14.1% of average load 0.330762 LDB: Average compute 0.012454 is 3.8% of average load 0.330762 LDB: TIME 83938.3 LOAD: AVG 0.330762 MAX 0.353738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83938.3 LOAD: AVG 0.330762 MAX 0.353738 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83938.3 LOAD: AVG 0.330762 MAX 0.350313 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83938.3 LDB: =============== DONE WITH MIGRATION ================ 83938.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47350000 WRITING COORDINATES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47350000 53.3553 103.177 80.4021 103.177 -566.023 571.352 80.4021 571.352 -15.3248 GPRESSURE: 47350000 -2.19799 7.75869 0.707131 222.687 -356.349 488.613 161.945 389.348 -83.1179 PRESSAVG: 47350000 -94.2264 61.5201 13.1202 61.5201 -37.9098 18.1112 13.1202 18.1112 -25.2551 GPRESSAVG: 47350000 -95.4933 60.7329 13.0683 60.9171 -37.1913 18.312 14.0143 17.4073 -27.4439 TIMING: 47350000 CPU: 83938.6, 0.00964644/step Wall: 83938.6, 0.00964644/step, 7.10085 hours remaining, 3952.000000 MB of memory 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 1933.3614 10369.9337 6912.9502 86.5406 -81156.1907 425.2296 0.0000 0.0000 24360.3495 -37067.8256 309.5745 -61428.1751 -36884.9882 309.7496 -175.9975 -147.2217 352391.1338 -52.4638 -53.3761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47350000 PRESSURE: 47350500 167.05 -24.8684 2.93842 -24.8684 -340.001 -99.5524 2.93842 -99.5524 268.906 GPRESSURE: 47350500 87.7844 -16.1242 -225.862 -62.2389 -238.626 -158.728 -71.8275 -332.502 339.134 PRESSAVG: 47350500 82.2967 -0.0654504 -26.632 -0.0654504 -93.9985 -45.2542 -26.632 -45.2542 -2.82188 GPRESSAVG: 47350500 82.9105 1.26812 -25.5945 -0.503631 -94.1318 -44.9035 -26.6179 -45.6999 -4.00561 TIMING: 47350500 CPU: 83943.4, 0.00962208/step Wall: 83943.4, 0.00962207/step, 7.08158 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47350500 1928.5213 10483.4574 6946.9143 98.8344 -81550.7124 726.9252 0.0000 0.0000 24428.9345 -36937.1253 310.4461 -61366.0598 -36762.3382 309.7489 31.9848 62.7642 350425.1681 -4.8412 -5.0756 PRESSURE: 47351000 132.476 276.876 94.8688 276.876 -228.734 -123.239 94.8688 -123.239 268.768 GPRESSURE: 47351000 117.203 -15.5239 128.622 369.701 -141.239 -150.195 31.9077 -69.7571 216.027 PRESSAVG: 47351000 24.5875 28.9075 -73.4148 28.9075 -71.6832 -0.893438 -73.4148 -0.893438 1.48585 GPRESSAVG: 47351000 23.1618 31.4767 -72.6646 28.7199 -73.5291 -2.57268 -72.8468 -1.01525 3.37672 TIMING: 47351000 CPU: 83948.3, 0.00975111/step Wall: 83948.3, 0.00975111/step, 7.17519 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47351000 1938.3493 10314.0260 6894.5781 95.4472 -81333.4737 740.5791 0.0000 0.0000 24542.3792 -36808.1146 311.8877 -61350.4938 -36627.8793 310.4205 57.5032 63.9969 351801.5684 -15.2033 -15.6635 LDB: ============= START OF LOAD BALANCING ============== 83953.4 LDB: ============== END OF LOAD BALANCING =============== 83953.4 LDB: =============== DONE WITH MIGRATION ================ 83953.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83953.8 LDB: Largest compute 2612 load 0.046144 is 14.0% of average load 0.328741 LDB: Average compute 0.012375 is 3.8% of average load 0.328741 LDB: TIME 83953.8 LOAD: AVG 0.328741 MAX 0.356827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83953.8 LOAD: AVG 0.328741 MAX 0.356827 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83953.8 LOAD: AVG 0.328741 MAX 0.34803 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83953.8 LDB: =============== DONE WITH MIGRATION ================ 83953.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47351500 -487.74 -38.3151 -47.386 -38.3151 -499.515 -33.9974 -47.386 -33.9974 -628.582 GPRESSURE: 47351500 -414.346 -82.6719 -79.2027 -73.0686 -440.063 -24.4491 -129.114 4.13651 -694.999 PRESSAVG: 47351500 -27.4218 14.8626 51.8883 14.8626 -4.41154 -4.58865 51.8883 -4.58865 3.43372 GPRESSAVG: 47351500 -26.3812 15.4119 53.0892 13.2982 -2.91717 -5.38034 52.4245 -5.06411 2.93168 TIMING: 47351500 CPU: 83953.2, 0.00976594/step Wall: 83953.2, 0.00976594/step, 7.18475 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47351500 1943.1753 10503.3635 6927.0713 87.1186 -81312.8495 633.6792 0.0000 0.0000 24523.1253 -36695.3164 311.6431 -61218.4416 -36518.3210 310.8323 -538.6122 -516.4692 352980.1799 -9.4666 -8.7889 PRESSURE: 47352000 -120.804 221.822 -305.533 221.822 59.2153 4.1902 -305.533 4.1902 320.451 GPRESSURE: 47352000 -90.4464 239.683 -208.13 83.39 37.7675 102.766 -320.39 -170.187 422.876 PRESSAVG: 47352000 4.9773 -6.22235 33.7722 -6.22235 -50.4196 43.0385 33.7722 43.0385 8.45417 GPRESSAVG: 47352000 5.63676 -6.86339 33.7064 -4.82186 -50.3956 41.882 33.1168 44.5791 9.96764 TIMING: 47352000 CPU: 83958, 0.00969069/step Wall: 83958, 0.00969069/step, 7.12804 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47352000 1900.0388 10429.8430 6906.7854 76.9740 -81108.9524 508.4297 0.0000 0.0000 24659.8372 -36627.0443 313.3804 -61286.8815 -36439.9913 311.8662 86.2876 123.3989 351089.5077 -12.3294 -11.5971 PRESSURE: 47352500 -217.482 -125.956 70.2095 -125.956 -21.8519 217.049 70.2095 217.049 258.413 GPRESSURE: 47352500 -63.1367 -179.299 83.0361 -152.526 -100.987 229.416 203.52 114.227 254.246 PRESSAVG: 47352500 -35.4589 -35.1262 -3.57049 -35.1262 -1.67781 38.1013 -3.57049 38.1013 14.9191 GPRESSAVG: 47352500 -34.5862 -35.5559 -5.70077 -35.3217 -3.54488 39.2448 -4.02086 39.6933 14.8006 TIMING: 47352500 CPU: 83962.8, 0.00960981/step Wall: 83962.8, 0.00960981/step, 7.06722 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47352500 1910.4007 10492.3185 6928.7744 83.8030 -81068.1175 635.8305 0.0000 0.0000 24431.6122 -36585.3782 310.4801 -61016.9904 -36404.6133 311.9935 6.3596 30.0405 351598.6470 -7.4059 -7.7768 LDB: ============= START OF LOAD BALANCING ============== 83968.9 LDB: ============== END OF LOAD BALANCING =============== 83968.9 LDB: =============== DONE WITH MIGRATION ================ 83968.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83969.3 LDB: Largest compute 2612 load 0.044641 is 13.4% of average load 0.331950 LDB: Average compute 0.012448 is 3.8% of average load 0.331950 LDB: TIME 83969.3 LOAD: AVG 0.33195 MAX 0.356709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83969.3 LOAD: AVG 0.33195 MAX 0.356709 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83969.3 LOAD: AVG 0.33195 MAX 0.35074 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83969.3 LDB: =============== DONE WITH MIGRATION ================ 83969.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47353000 451.609 -148.372 -128.346 -148.372 -77.7168 -148.843 -128.346 -148.843 462.19 GPRESSURE: 47353000 549.732 -126.035 -163.291 -232.318 -18.692 -159.734 -68.6289 82.9762 389.722 PRESSAVG: 47353000 -5.05227 -49.5331 4.63239 -49.5331 -7.79981 9.0592 4.63239 9.0592 -12.5109 GPRESSAVG: 47353000 -4.54908 -50.1149 4.97631 -49.4537 -7.69453 8.96424 4.61592 9.54487 -13.7264 TIMING: 47353000 CPU: 83967.7, 0.00972228/step Wall: 83967.7, 0.00972228/step, 7.14858 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47353000 1943.0204 10515.3808 6875.2208 101.8916 -81114.4797 667.0342 0.0000 0.0000 24340.9395 -36670.9924 309.3278 -61011.9319 -36488.7265 311.7785 278.6940 306.9208 350997.2085 -8.4543 -8.6567 PRESSURE: 47353500 -360.582 -440.47 273.786 -440.47 -198.004 -217.255 273.786 -217.255 560.403 GPRESSURE: 47353500 -355.136 -341.881 251.499 -537.214 -115.339 -262.757 287.065 -187.246 553.364 PRESSAVG: 47353500 57.2042 -88.2251 -25.4306 -88.2251 -44.6396 55.1162 -25.4306 55.1162 3.53385 GPRESSAVG: 47353500 56.9133 -88.2321 -25.3193 -89.2422 -45.9232 57.309 -24.345 54.2694 3.52131 TIMING: 47353500 CPU: 83972.5, 0.00967941/step Wall: 83972.5, 0.00967941/step, 7.11571 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47353500 1858.2269 10481.0928 6947.1338 89.0811 -81275.8954 550.5669 0.0000 0.0000 24360.0451 -36989.7487 309.5706 -61349.7938 -36814.9248 311.9833 0.6058 27.6298 352552.4170 5.3662 4.8371 PRESSURE: 47354000 407.944 22.2192 -438.489 22.2192 494.994 14.4434 -438.489 14.4434 -75.0765 GPRESSURE: 47354000 354.927 -19.6109 -446.133 6.56169 537.894 131.561 -135.746 11.6864 -3.96838 PRESSAVG: 47354000 -28.8188 -59.9625 -28.0425 -59.9625 38.4489 10.7379 -28.0425 10.7379 3.95681 GPRESSAVG: 47354000 -29.6061 -60.0248 -26.6291 -58.4332 38.4554 9.44562 -30.119 10.1557 1.9975 TIMING: 47354000 CPU: 83977.3, 0.00966313/step Wall: 83977.3, 0.00966313/step, 7.1024 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47354000 1935.8826 10296.0493 6923.8660 102.9516 -81694.8312 800.2909 0.0000 0.0000 24445.1692 -37190.6217 310.6524 -61635.7909 -37005.3680 309.8379 275.9538 296.2844 349934.9935 4.5290 3.6156 PRESSURE: 47354500 -149.142 -360.018 40.7545 -360.018 -31.2165 -54.9351 40.7545 -54.9351 480.095 GPRESSURE: 47354500 17.8539 -271.346 17.4452 -279.511 -39.7273 -34.4685 15.1189 2.3392 480.164 PRESSAVG: 47354500 -16.4108 -72.8364 -19.0554 -72.8364 -16.4824 -35.3898 -19.0554 -35.3898 -32.9201 GPRESSAVG: 47354500 -16.2866 -72.9269 -17.181 -72.1159 -18.2397 -33.874 -18.4274 -35.0763 -31.6774 TIMING: 47354500 CPU: 83982.2, 0.00971823/step Wall: 83982.2, 0.00971823/step, 7.14155 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47354500 1908.3113 10445.6202 6908.5738 97.9369 -81602.1099 704.3561 0.0000 0.0000 24182.9723 -37354.3392 307.3204 -61537.3115 -37175.4597 309.2290 99.9121 152.7635 351599.3712 -21.9378 -22.0679 LDB: ============= START OF LOAD BALANCING ============== 83984.4 LDB: ============== END OF LOAD BALANCING =============== 83984.4 LDB: =============== DONE WITH MIGRATION ================ 83984.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 83984.8 LDB: Largest compute 2612 load 0.048084 is 14.5% of average load 0.331260 LDB: Average compute 0.012422 is 3.7% of average load 0.331260 LDB: TIME 83984.8 LOAD: AVG 0.33126 MAX 0.357498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 83984.8 LOAD: AVG 0.33126 MAX 0.357498 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 83984.8 LOAD: AVG 0.33126 MAX 0.350465 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 83984.8 LDB: =============== DONE WITH MIGRATION ================ 83984.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47355000 WRITING COORDINATES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47355000 -36.1349 -423.606 83.9608 -423.606 25.5876 356.692 83.9608 356.692 93.9905 GPRESSURE: 47355000 -8.88553 -323.298 44.9692 -411.134 29.348 476.499 165.602 323.834 159.678 PRESSAVG: 47355000 -60.4204 -81.4576 -9.75539 -81.4576 59.4276 79.8564 -9.75539 79.8564 0.780786 GPRESSAVG: 47355000 -59.2616 -79.9086 -11.727 -80.7193 61.2528 78.8414 -8.05257 78.5766 0.214165 TIMING: 47355000 CPU: 83987.1, 0.00972878/step Wall: 83987.1, 0.00972878/step, 7.14795 hours remaining, 3952.000000 MB of memory 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 1902.6329 10541.0040 6870.4091 83.3149 -81773.9153 887.9280 0.0000 0.0000 24266.9599 -37221.6666 308.3877 -61488.6265 -37040.6081 309.3451 27.8144 60.0467 351643.3430 -0.0707 0.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47355000 PRESSURE: 47355500 59.8274 10.5663 373.394 10.5663 -223.494 99.8453 373.394 99.8453 91.1277 GPRESSURE: 47355500 -13.807 39.6651 471.376 92.5378 -121.707 190.451 146.953 289.152 92.2388 PRESSAVG: 47355500 12.7499 -75.2816 26.9662 -75.2816 18.3892 18.2535 26.9662 18.2535 2.33012 GPRESSAVG: 47355500 12.7804 -74.9619 28.7728 -75.1061 18.2355 18.819 25.1489 19.9426 2.75437 TIMING: 47355500 CPU: 83991.9, 0.00969921/step Wall: 83991.9, 0.00969921/step, 7.12488 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47355500 1944.8867 10402.1781 6836.8750 95.9574 -81401.6791 615.5950 0.0000 0.0000 24343.2382 -37162.9486 309.3570 -61506.1868 -36981.2215 310.4208 -24.1796 -14.4251 352625.7636 11.1564 11.2568 PRESSURE: 47356000 -35.3076 -195.433 -281.026 -195.433 -315.72 209.571 -281.026 209.571 -160.774 GPRESSURE: 47356000 8.78686 -189.788 -412.758 -194.864 -395.591 242.98 -302.003 270.893 -54.8282 PRESSAVG: 47356000 79.2996 -54.0774 -35.1452 -54.0774 -44.2098 -16.9271 -35.1452 -16.9271 3.96812 GPRESSAVG: 47356000 81.6993 -53.8252 -35.256 -53.4316 -45.004 -18.4784 -33.888 -18.1186 4.07529 TIMING: 47356000 CPU: 83996.7, 0.00965288/step Wall: 83996.7, 0.00965288/step, 7.08951 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47356000 1913.7499 10474.9858 6889.4532 86.7133 -81563.9843 750.2237 0.0000 0.0000 24323.5634 -37125.2950 309.1070 -61448.8584 -36946.9990 309.6095 -170.6006 -147.2109 351953.6625 13.0193 13.5902 LDB: ============= START OF LOAD BALANCING ============== 83999.9 LDB: ============== END OF LOAD BALANCING =============== 83999.9 LDB: =============== DONE WITH MIGRATION ================ 83999.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84000.3 LDB: Largest compute 2612 load 0.046493 is 14.2% of average load 0.328405 LDB: Average compute 0.012397 is 3.8% of average load 0.328405 LDB: TIME 84000.3 LOAD: AVG 0.328405 MAX 0.355269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84000.3 LOAD: AVG 0.328405 MAX 0.355269 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84000.3 LOAD: AVG 0.328405 MAX 0.347039 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84000.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84000.3 PRESSURE: 47356500 508.591 -158.774 -272.226 -158.774 12.1857 105.994 -272.226 105.994 -429.704 GPRESSURE: 47356500 444.19 -181.784 -289.864 -74.6337 95.4293 122.253 -182.285 85.9425 -412.589 PRESSAVG: 47356500 56.4483 -0.453473 -55.2347 -0.453473 -74.1079 -86.738 -55.2347 -86.738 -7.50326 GPRESSAVG: 47356500 55.9271 -0.612876 -56.0276 0.359591 -75.6024 -85.4485 -56.4175 -86.2043 -5.32143 TIMING: 47356500 CPU: 84001.6, 0.00963132/step Wall: 84001.6, 0.00963132/step, 7.07233 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47356500 1900.2366 10466.4676 6890.9015 100.9231 -81514.9815 678.7225 0.0000 0.0000 24433.0638 -37044.6663 310.4986 -61477.7302 -36860.6551 309.5446 30.3575 42.3433 349904.4459 -8.3876 -8.3322 PRESSURE: 47357000 448.068 58.0291 -319.765 58.0291 -167.378 -240.375 -319.765 -240.375 68.7781 GPRESSURE: 47357000 528.434 18.5597 -374.928 -1.83977 -268.487 -60.1191 -224.863 -133.864 85.6457 PRESSAVG: 47357000 22.9221 -62.0522 -15.328 -62.0522 -61.0836 37.9522 -15.328 37.9522 -2.47733 GPRESSAVG: 47357000 23.3103 -62.0114 -14.4973 -60.9122 -61.2595 37.9885 -14.4421 38.1753 -3.13808 TIMING: 47357000 CPU: 84006.4, 0.00960392/step Wall: 84006.4, 0.00960393/step, 7.05088 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47357000 1906.8806 10444.0451 6881.9995 78.3782 -81702.5637 931.7995 0.0000 0.0000 24442.2952 -37017.1656 310.6159 -61459.4608 -36838.4254 310.9759 116.4891 115.1973 351196.0691 -13.5463 -13.6958 PRESSURE: 47357500 -41.2098 -235.588 -56.9975 -235.588 179.367 -84.6173 -56.9975 -84.6173 -136.594 GPRESSURE: 47357500 -55.602 -281.751 -186.516 -254.609 234.943 -59.7067 -206.981 -31.9213 -92.9447 PRESSAVG: 47357500 38.6359 -93.6751 -64.9413 -93.6751 -32.7075 76.3043 -64.9413 76.3043 -19.6015 GPRESSAVG: 47357500 38.5372 -93.0472 -65.2524 -92.1363 -32.8266 77.0855 -67.1413 76.1945 -19.1332 TIMING: 47357500 CPU: 84011.2, 0.00966818/step Wall: 84011.2, 0.00966818/step, 7.09672 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47357500 1970.9206 10396.5358 6876.0690 90.4861 -81444.7390 615.4223 0.0000 0.0000 24527.6350 -36967.6702 311.7004 -61495.3052 -36793.6365 311.0592 0.5212 28.7988 350413.8494 -4.5577 -4.4742 LDB: ============= START OF LOAD BALANCING ============== 84015.3 LDB: ============== END OF LOAD BALANCING =============== 84015.3 LDB: =============== DONE WITH MIGRATION ================ 84015.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84015.7 LDB: Largest compute 2612 load 0.049111 is 14.9% of average load 0.330098 LDB: Average compute 0.012457 is 3.8% of average load 0.330098 LDB: TIME 84015.7 LOAD: AVG 0.330098 MAX 0.356184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84015.7 LOAD: AVG 0.330098 MAX 0.356184 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84015.7 LOAD: AVG 0.330098 MAX 0.34833 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84015.7 LDB: =============== DONE WITH MIGRATION ================ 84015.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47358000 -84.2111 10.6783 -314.713 10.6783 536.881 -100.505 -314.713 -100.505 51.6304 GPRESSURE: 47358000 -122.398 -51.4328 -242.82 59.8842 404.648 -124.251 -297.31 -304.478 288.379 PRESSAVG: 47358000 22.5928 -75.3308 -97.1267 -75.3308 -74.7558 16.4366 -97.1267 16.4366 -28.2969 GPRESSAVG: 47358000 22.5766 -73.6706 -98.5229 -74.535 -75.927 15.5629 -99.7489 16.1843 -28.3102 TIMING: 47358000 CPU: 84016, 0.00968633/step Wall: 84016, 0.00968633/step, 7.10869 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47358000 1877.8393 10430.2656 6886.2097 86.1943 -81610.2708 870.9973 0.0000 0.0000 24338.0325 -37120.7321 309.2909 -61458.7646 -36936.7612 310.4910 168.1001 190.2096 351200.5928 -26.8200 -27.2202 PRESSURE: 47358500 -453.806 -74.9575 207.21 -74.9575 -14.1396 156.594 207.21 156.594 -349.699 GPRESSURE: 47358500 -377.847 55.2686 302.915 -69.2641 -89.2894 244.922 147.241 81.9619 -342.058 PRESSAVG: 47358500 10.3299 -22.5138 -48.6874 -22.5138 -55.5117 63.1931 -48.6874 63.1931 24.3894 GPRESSAVG: 47358500 10.2158 -22.1144 -47.8981 -23.4712 -55.5505 63.7334 -49.5691 64.2957 23.2757 TIMING: 47358500 CPU: 84020.9, 0.00967902/step Wall: 84020.9, 0.00967902/step, 7.10198 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47358500 1960.7719 10452.5062 6812.6871 93.3539 -81627.3467 834.1909 0.0000 0.0000 24215.2978 -37258.5389 307.7312 -61473.8367 -37093.0373 309.4352 -272.5483 -269.7315 352188.3014 -6.9308 -7.3530 PRESSURE: 47359000 -286.545 -342.58 -85.8931 -342.58 -244.279 35.4168 -85.8931 35.4168 -26.0155 GPRESSURE: 47359000 -121.824 -261.764 -90.9385 -229.028 -290.703 54.878 -447.054 -78.3676 -26.2413 PRESSAVG: 47359000 8.11539 -23.1519 10.3345 -23.1519 -3.92916 -33.5318 10.3345 -33.5318 -6.32754 GPRESSAVG: 47359000 7.50918 -23.9012 9.59176 -20.9875 -4.23912 -33.2877 10.5217 -33.1828 -6.42109 TIMING: 47359000 CPU: 84025.7, 0.00963678/step Wall: 84025.7, 0.00963678/step, 7.06965 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47359000 1876.3972 10504.4750 6809.8740 83.4664 -81530.2157 661.2699 0.0000 0.0000 24285.0973 -37309.6358 308.6182 -61594.7331 -37134.8466 308.6063 -185.6131 -146.2561 351140.0799 -0.7138 -1.0503 LDB: ============= START OF LOAD BALANCING ============== 84030.8 LDB: ============== END OF LOAD BALANCING =============== 84030.8 LDB: =============== DONE WITH MIGRATION ================ 84030.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84031.1 LDB: Largest compute 95 load 0.043510 is 13.1% of average load 0.331153 LDB: Average compute 0.012455 is 3.8% of average load 0.331153 LDB: TIME 84031.2 LOAD: AVG 0.331153 MAX 0.361585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84031.2 LOAD: AVG 0.331153 MAX 0.361585 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84031.2 LOAD: AVG 0.331153 MAX 0.350129 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84031.2 LDB: =============== DONE WITH MIGRATION ================ 84031.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47359500 -49.6645 -9.04542 -12.6802 -9.04542 13.4032 -260.24 -12.6802 -260.24 309.174 GPRESSURE: 47359500 89.6691 -77.6497 92.3928 -19.6085 -3.16872 -173.68 -90.0875 -247.589 254.639 PRESSAVG: 47359500 24.3484 -17.8721 -42.7535 -17.8721 19.7821 -1.61051 -42.7535 -1.61051 3.91045 GPRESSAVG: 47359500 23.9503 -19.536 -41.6636 -18.258 19.3147 -2.71608 -45.0345 -2.05093 4.37073 TIMING: 47359500 CPU: 84030.5, 0.00964256/step Wall: 84030.5, 0.00964256/step, 7.07255 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47359500 1888.7180 10405.5643 6873.7175 77.2177 -81559.8007 741.1316 0.0000 0.0000 24597.5628 -36975.8887 312.5890 -61573.4515 -36793.5291 309.2589 90.9709 113.7131 351051.6703 16.0137 15.8786 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 143.39 -29.2261 -8.34777 -29.2261 -293.53 50.6011 -8.34777 50.6011 -176.679 GPRESSURE: 47360000 -17.8507 -33.7744 160.025 -145.232 -215.562 46.0898 57.9673 227.133 -37.2536 PRESSAVG: 47360000 54.135 0.564986 9.31407 0.564985 -33.3365 -87.9886 9.31407 -87.9886 9.62805 GPRESSAVG: 47360000 53.7476 -0.389207 10.4192 0.398177 -34.6542 -87.9951 10.2878 -86.4714 9.06193 TIMING: 47360000 CPU: 84035.3, 0.00965059/step Wall: 84035.3, 0.00965059/step, 7.0771 hours remaining, 3952.000000 MB of memory 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 1935.1384 10509.9664 6907.8159 84.3821 -81177.1468 480.6266 0.0000 0.0000 24171.2449 -37087.9725 307.1713 -61259.2174 -36910.1236 310.6026 -108.9397 -90.2221 351837.6989 10.1422 9.3851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47360000 PRESSURE: 47360500 -42.4327 -38.1815 -28.8632 -38.1815 70.3543 22.4126 -28.8632 22.4126 542.915 GPRESSURE: 47360500 -17.1256 12.3293 50.4409 -227.238 44.4667 61.8756 -43.5583 19.4142 575.138 PRESSAVG: 47360500 -12.5407 -6.63207 26.2755 -6.63207 -23.5178 12.6518 26.2755 12.6518 -1.74128 GPRESSAVG: 47360500 -11.0514 -6.38387 26.816 -5.04953 -21.3891 12.8074 27.3888 9.37407 -1.51639 TIMING: 47360500 CPU: 84040.2, 0.00964784/step Wall: 84040.2, 0.00964784/step, 7.07374 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47360500 1888.8837 10416.1009 6850.1630 86.7610 -81479.9752 922.9983 0.0000 0.0000 24321.0220 -36994.0464 309.0747 -61315.0684 -36822.4255 310.1629 190.2787 200.8265 352210.2060 -12.5999 -11.3190 LDB: ============= START OF LOAD BALANCING ============== 84046.2 LDB: ============== END OF LOAD BALANCING =============== 84046.2 LDB: =============== DONE WITH MIGRATION ================ 84046.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84046.6 LDB: Largest compute 98 load 0.043112 is 13.0% of average load 0.331111 LDB: Average compute 0.012477 is 3.8% of average load 0.331111 LDB: TIME 84046.6 LOAD: AVG 0.331111 MAX 0.351673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84046.6 LOAD: AVG 0.331111 MAX 0.351673 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84046.6 LOAD: AVG 0.331111 MAX 0.350199 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84046.6 LDB: =============== DONE WITH MIGRATION ================ 84046.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47361000 -313.474 146.811 6.78843 146.811 -43.0494 -471.733 6.78843 -471.733 212.187 GPRESSURE: 47361000 -366.12 154.666 -19.0227 9.27602 109.907 -335.379 149.843 -431.1 177.558 PRESSAVG: 47361000 6.20635 26.4042 -27.3495 26.4042 -17.1489 29.2351 -27.3495 29.2351 10.0883 GPRESSAVG: 47361000 6.39196 27.9228 -29.2394 23.6293 -17.8525 30.02 -27.0458 28.0513 12.7827 TIMING: 47361000 CPU: 84045, 0.00967524/step Wall: 84045, 0.00967524/step, 7.09249 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47361000 1922.4195 10400.6969 6865.3633 87.6512 -81275.7921 566.2499 0.0000 0.0000 24461.9966 -36971.4147 310.8662 -61433.4113 -36791.0319 309.4938 -48.1123 -26.2184 351095.6356 -0.2847 0.4407 PRESSURE: 47361500 69.5285 90.2813 -409.506 90.2813 34.6968 -227.067 -409.506 -227.067 675.599 GPRESSURE: 47361500 96.788 32.6642 -331.745 28.1747 50.63 -184.114 -383.914 7.93356 711.694 PRESSAVG: 47361500 28.8154 -1.5233 -31.1346 -1.5233 21.9995 -61.5607 -31.1346 -61.5607 9.65295 GPRESSAVG: 47361500 27.6906 0.176888 -30.3052 -0.902218 22.2608 -61.3504 -31.7817 -61.1873 11.5518 TIMING: 47361500 CPU: 84049.8, 0.00961751/step Wall: 84049.8, 0.00961751/step, 7.04884 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47361500 1910.6203 10483.3112 6922.9671 102.9294 -81571.2648 837.6498 0.0000 0.0000 24231.2122 -37082.5748 307.9334 -61313.7870 -36923.8976 310.0914 259.9413 286.3708 351011.2818 20.1560 20.5011 PRESSURE: 47362000 -162.621 -93.9543 176.804 -93.9543 -266.762 -267.423 176.804 -267.423 202.77 GPRESSURE: 47362000 -184.613 -160.296 135.887 -55.0565 -183.502 -298.792 295.952 -112.861 245.487 PRESSAVG: 47362000 31.0572 -5.4451 -37.8272 -5.4451 -2.78962 32.5405 -37.8272 32.5405 -1.27392 GPRESSAVG: 47362000 30.87 -3.66752 -38.2668 -3.83952 -3.57318 31.5333 -36.4542 32.887 -1.8651 TIMING: 47362000 CPU: 84054.7, 0.00968146/step Wall: 84054.7, 0.00968146/step, 7.09436 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47362000 1909.3974 10557.3701 6909.6229 95.2723 -81174.9553 488.9651 0.0000 0.0000 24311.2200 -36903.1075 308.9501 -61214.3275 -36718.5691 309.7519 -75.5376 -40.8760 350853.0448 8.9979 8.4772 PRESSURE: 47362500 -398.385 -300.775 78.4657 -300.775 14.9062 -11.6428 78.4657 -11.6428 557.571 GPRESSURE: 47362500 -187.107 -329.033 148.457 -310.445 54.3855 76.6034 30.6345 108.802 356.513 PRESSAVG: 47362500 -22.3612 -16.1277 3.06793 -16.1277 -25.3559 -6.16149 3.06793 -6.16149 6.79174 GPRESSAVG: 47362500 -21.1055 -15.7967 2.22185 -15.9862 -25.1397 -6.95884 2.73412 -5.34835 7.76847 TIMING: 47362500 CPU: 84059.5, 0.00968047/step Wall: 84059.5, 0.00968047/step, 7.09229 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47362500 1936.4026 10526.6139 6933.6000 97.9057 -81448.7249 560.7175 0.0000 0.0000 24557.9858 -36835.4994 312.0861 -61393.4852 -36655.5248 310.0223 58.0308 74.5974 351188.2084 -13.6418 -12.8256 LDB: ============= START OF LOAD BALANCING ============== 84061.7 LDB: ============== END OF LOAD BALANCING =============== 84061.7 LDB: =============== DONE WITH MIGRATION ================ 84061.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84062.1 LDB: Largest compute 2514 load 0.041239 is 12.5% of average load 0.328600 LDB: Average compute 0.012430 is 3.8% of average load 0.328600 LDB: TIME 84062.1 LOAD: AVG 0.3286 MAX 0.351904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84062.1 LOAD: AVG 0.3286 MAX 0.351904 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84062.1 LOAD: AVG 0.3286 MAX 0.347755 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84062.1 LDB: =============== DONE WITH MIGRATION ================ 84062.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47363000 89.2212 196.955 61.3689 196.955 -287.447 -161.434 61.3689 -161.434 -706.044 GPRESSURE: 47363000 24.5022 260.652 -47.4016 90.4617 -169.793 -58.0027 306.859 8.82044 -692.67 PRESSAVG: 47363000 -11.5687 -2.03307 30.7259 -2.03307 19.3676 -12.5895 30.7259 -12.5895 -11.188 GPRESSAVG: 47363000 -11.5652 -1.43886 29.974 -0.992792 18.9509 -11.4734 32.241 -13.8535 -11.497 TIMING: 47363000 CPU: 84064.3, 0.00960461/step Wall: 84064.3, 0.00960461/step, 7.03538 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47363000 1913.3568 10684.4864 6845.4413 91.3746 -81650.2473 716.6676 0.0000 0.0000 24420.9517 -36977.9690 310.3446 -61398.9206 -36813.9704 311.1268 -301.4232 -279.3200 351485.1739 -1.1297 -1.3705 PRESSURE: 47363500 231.197 138.421 133.051 138.421 133.076 -73.5876 133.051 -73.5876 -222.285 GPRESSURE: 47363500 298.388 -40.7481 114.909 301.228 126.21 -29.7734 66.1632 -135.83 -277.815 PRESSAVG: 47363500 5.37309 -34.3457 -36.3814 -34.3457 39.0912 29.425 -36.3814 29.425 17.8336 GPRESSAVG: 47363500 5.72542 -32.67 -37.3506 -35.2295 38.961 27.4751 -38.0042 29.1393 15.7954 TIMING: 47363500 CPU: 84069.1, 0.00963992/step Wall: 84069.1, 0.00963992/step, 7.0599 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47363500 1850.2827 10446.3337 6874.3595 100.0194 -81341.4983 380.1338 0.0000 0.0000 24462.3595 -37228.0096 310.8708 -61690.3691 -37050.6215 309.7146 47.3291 48.9275 349336.9548 20.7660 20.1606 PRESSURE: 47364000 -465.048 380.425 119.074 380.425 -473.796 256.213 119.074 256.213 107.047 GPRESSURE: 47364000 -416.182 455.638 176.208 319.988 -392.004 325.405 1.88238 177.59 48.2423 PRESSAVG: 47364000 29.1581 -32.4158 5.23364 -32.4158 37.2207 12.4142 5.23364 12.4142 14.0896 GPRESSAVG: 47364000 28.4022 -31.8085 5.46517 -31.76 36.8862 13.9921 5.38915 10.0674 13.7291 TIMING: 47364000 CPU: 84073.9, 0.00964006/step Wall: 84073.9, 0.00964006/step, 7.05867 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47364000 1918.6173 10436.3152 6873.0926 87.1842 -81330.0243 336.0918 0.0000 0.0000 24644.9218 -37033.8015 313.1909 -61678.7233 -36851.3122 310.0005 -277.2657 -253.3146 350300.7371 26.8228 26.3392 LDB: ============= START OF LOAD BALANCING ============== 84077.1 LDB: ============== END OF LOAD BALANCING =============== 84077.1 LDB: =============== DONE WITH MIGRATION ================ 84077.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84077.5 LDB: Largest compute 2612 load 0.045289 is 13.7% of average load 0.329455 LDB: Average compute 0.012440 is 3.8% of average load 0.329455 LDB: TIME 84077.5 LOAD: AVG 0.329455 MAX 0.356282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84077.5 LOAD: AVG 0.329455 MAX 0.356282 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84077.5 LOAD: AVG 0.329455 MAX 0.348623 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84077.5 LDB: =============== DONE WITH MIGRATION ================ 84077.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47364500 162.14 33.6906 127.301 33.6906 118.21 448.486 127.301 448.486 667.53 GPRESSURE: 47364500 328.763 204.036 121.095 179.782 7.96218 421.791 -40.4919 378.741 652.856 PRESSAVG: 47364500 -52.1446 19.809 4.56775 19.809 -30.8448 14.4862 4.56775 14.4862 14.0528 GPRESSAVG: 47364500 -51.6676 18.5647 5.28425 21.2726 -28.5026 14.8708 2.58963 12.8013 11.757 TIMING: 47364500 CPU: 84078.8, 0.00973388/step Wall: 84078.8, 0.00973388/step, 7.12601 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47364500 1937.5706 10361.7416 6814.6765 83.1509 -81061.8161 348.3498 0.0000 0.0000 24465.1995 -37051.1272 310.9069 -61516.3268 -36866.3290 310.5865 315.9601 329.8603 351304.6864 -22.9789 -22.8044 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 405.455 -5.73974 -58.2037 -5.73974 1057.64 18.6774 -58.2037 18.6774 -208.441 GPRESSURE: 47365000 372.314 -62.594 -15.3996 -1.64625 1000.11 -139.908 -63.7114 -28.9335 -74.1895 PRESSAVG: 47365000 -8.50734 -5.15665 -34.5124 -5.15665 -35.2013 63.3734 -34.5124 63.3734 8.92299 GPRESSAVG: 47365000 -9.34382 -2.60619 -36.2497 -7.62455 -36.5755 63.2173 -35.7372 63.615 12.3848 TIMING: 47365000 CPU: 84083.6, 0.00969474/step Wall: 84083.6, 0.00969474/step, 7.09601 hours remaining, 3952.000000 MB of memory 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 1885.4787 10486.4686 6888.8000 85.9600 -81393.5463 693.2823 0.0000 0.0000 24183.3058 -37170.2509 307.3246 -61353.5567 -37001.2113 310.4733 418.2169 432.7456 350707.7392 -11.5952 -11.1782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47365000 PRESSURE: 47365500 -91.4959 9.21396 -197.947 9.21396 542.003 318.391 -197.947 318.391 201.355 GPRESSURE: 47365500 -58.0377 52.4049 -176.564 45.3716 575.227 342.062 -42.2644 156.929 180.078 PRESSAVG: 47365500 2.6742 -18.5135 -0.876261 -18.5135 81.7409 26.4407 -0.876261 26.4407 -12.2168 GPRESSAVG: 47365500 4.36689 -20.6704 -1.45617 -19.5584 80.644 28.4655 -0.807028 26.0486 -12.1605 TIMING: 47365500 CPU: 84088.5, 0.00964944/step Wall: 84088.5, 0.00964944/step, 7.06152 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47365500 1914.8855 10361.4653 6805.9020 113.7908 -81405.3695 736.1650 0.0000 0.0000 24247.3447 -37225.8161 308.1384 -61473.1608 -37039.7728 309.4196 217.2873 232.4224 350134.4035 24.0661 24.2834 LDB: ============= START OF LOAD BALANCING ============== 84092.6 LDB: ============== END OF LOAD BALANCING =============== 84092.6 LDB: =============== DONE WITH MIGRATION ================ 84092.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84093 LDB: Largest compute 2612 load 0.043366 is 13.2% of average load 0.329631 LDB: Average compute 0.012423 is 3.8% of average load 0.329631 LDB: TIME 84093 LOAD: AVG 0.329631 MAX 0.357242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84093 LOAD: AVG 0.329631 MAX 0.357242 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84093 LOAD: AVG 0.329631 MAX 0.349237 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84093 LDB: =============== DONE WITH MIGRATION ================ 84093 Info: useSync: 1 useProxySync: 0 PRESSURE: 47366000 -169.414 116.53 -411.205 116.53 500.919 -319.851 -411.205 -319.851 -268.993 GPRESSURE: 47366000 -108.873 166.92 -370.68 108.856 454.551 -247.383 -240.395 -163.429 -223.48 PRESSAVG: 47366000 -92.7914 10.4118 -2.6132 10.4118 40.076 13.3242 -2.6132 13.3242 26.422 GPRESSAVG: 47366000 -93.975 12.314 -4.20391 12.531 41.2902 13.4002 -2.48314 12.6038 25.4072 TIMING: 47366000 CPU: 84093.3, 0.00971374/step Wall: 84093.3, 0.00971374/step, 7.10722 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47366000 1911.1062 10408.8909 6881.5814 82.9316 -81459.9921 802.2762 0.0000 0.0000 24227.8098 -37145.3959 307.8902 -61373.2058 -36978.9872 309.3158 20.8372 40.7326 349397.5237 -8.7645 -9.0925 PRESSURE: 47366500 -215.833 -271.937 -140.085 -271.937 -327.608 78.6336 -140.085 78.6336 -33.0065 GPRESSURE: 47366500 -78.2167 -241.454 -112.169 -321.03 -333.287 64.1475 -3.22148 134.829 -35.9465 PRESSAVG: 47366500 -2.40321 -39.32 -5.54733 -39.32 -3.64644 -42.2327 -5.54733 -42.2327 16.772 GPRESSAVG: 47366500 -1.3689 -40.7812 -2.35848 -38.1899 -5.04349 -43.6804 -7.66751 -42.557 18.3159 TIMING: 47366500 CPU: 84098.2, 0.00966961/step Wall: 84098.2, 0.00966961/step, 7.07359 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47366500 1874.4430 10469.8244 6902.7707 107.5982 -81872.5877 838.0763 0.0000 0.0000 24439.2729 -37240.6022 310.5775 -61679.8751 -37062.9054 310.2627 -192.1493 -149.1500 351012.0209 3.5741 3.9678 PRESSURE: 47367000 -349.818 -250.272 -73.1583 -250.272 -359.297 220.224 -73.1583 220.224 -336.434 GPRESSURE: 47367000 -303.476 -197.906 -249.405 -289.076 -473.984 299.637 -125.129 271.262 -183.765 PRESSAVG: 47367000 4.8047 -51.2235 -36.1577 -51.2235 2.56439 -18.253 -36.1577 -18.253 -13.9475 GPRESSAVG: 47367000 1.67688 -52.6296 -34.3232 -49.6484 2.30897 -19.6053 -35.4075 -18.8717 -13.2575 TIMING: 47367000 CPU: 84103, 0.0096712/step Wall: 84103, 0.00967121/step, 7.07341 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47367000 1870.1229 10401.1635 6921.8091 99.3296 -81247.0679 421.8785 0.0000 0.0000 24475.1677 -37057.5965 311.0336 -61532.7642 -36868.0729 308.8595 -348.5162 -320.4082 350672.9957 -2.1928 -3.0905 LDB: ============= START OF LOAD BALANCING ============== 84108.1 LDB: ============== END OF LOAD BALANCING =============== 84108.1 LDB: =============== DONE WITH MIGRATION ================ 84108.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84108.5 LDB: Largest compute 2528 load 0.044310 is 13.5% of average load 0.329050 LDB: Average compute 0.012447 is 3.8% of average load 0.329050 LDB: TIME 84108.5 LOAD: AVG 0.32905 MAX 0.355638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84108.5 LOAD: AVG 0.32905 MAX 0.355638 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84108.5 LOAD: AVG 0.32905 MAX 0.348378 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84108.5 LDB: =============== DONE WITH MIGRATION ================ 84108.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47367500 81.097 -142.347 108.775 -142.347 407.805 -18.634 108.775 -18.634 -153.953 GPRESSURE: 47367500 206.229 -45.4087 -16.4699 -47.9541 364.861 -95.6731 -54.9665 -37.9259 -104.996 PRESSAVG: 47367500 4.31594 30.2753 -27.7073 30.2753 -31.9668 15.83 -27.7073 15.83 5.34175 GPRESSAVG: 47367500 5.78607 27.6776 -27.0479 30.8321 -33.1131 13.4835 -26.0924 15.7675 5.88829 TIMING: 47367500 CPU: 84107.9, 0.00971747/step Wall: 84107.9, 0.00971747/step, 7.1059 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47367500 1872.0003 10401.0032 6872.1671 94.9021 -81491.2697 939.0436 0.0000 0.0000 24271.2929 -37040.8605 308.4427 -61312.1534 -36863.4611 309.3947 111.6497 155.3644 351208.6117 -7.4364 -7.1462 PRESSURE: 47368000 -478.845 43.896 72.5695 43.896 -931.773 -83.1597 72.5695 -83.1597 -202.214 GPRESSURE: 47368000 -360.494 101.61 222.253 81.0487 -969.97 -145.422 -133.588 85.5574 -215.128 PRESSAVG: 47368000 30.7305 14.0629 -28.7724 14.0629 -27.8452 -6.36591 -28.7724 -6.36591 12.6912 GPRESSAVG: 47368000 30.6228 15.4695 -30.8542 14.3669 -26.7603 -7.77475 -27.6425 -6.3903 13.392 TIMING: 47368000 CPU: 84112.7, 0.00966784/step Wall: 84112.7, 0.00966784/step, 7.06826 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47368000 1853.5156 10454.8547 6887.3080 95.4615 -81236.6114 487.9175 0.0000 0.0000 24424.2961 -37033.2579 310.3871 -61457.5540 -36856.4464 309.2890 -537.6105 -515.1973 350241.6328 5.1922 5.7515 PRESSURE: 47368500 393.027 -80.799 -13.927 -80.799 4.85105 132.48 -13.927 132.48 452.971 GPRESSURE: 47368500 421.385 -159.426 -22.6716 -111.811 123.204 36.3438 54.4894 -36.9878 349.695 PRESSAVG: 47368500 66.209 -16.1487 14.4599 -16.1487 -35.2012 38.0215 14.4599 38.0215 24.8093 GPRESSAVG: 47368500 67.0011 -15.9257 13.2817 -15.9923 -35.9889 38.8372 15.2256 35.8373 24.1187 TIMING: 47368500 CPU: 84117.5, 0.00970414/step Wall: 84117.5, 0.00970414/step, 7.09346 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47368500 1908.5058 10498.1766 6849.2715 92.4094 -81178.9636 399.8113 0.0000 0.0000 24568.9458 -36861.8432 312.2254 -61430.7891 -36684.4626 311.4243 283.6163 298.0944 351216.9301 18.6057 18.3770 LDB: ============= START OF LOAD BALANCING ============== 84123.6 LDB: ============== END OF LOAD BALANCING =============== 84123.6 LDB: =============== DONE WITH MIGRATION ================ 84123.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84124 LDB: Largest compute 107 load 0.042421 is 12.9% of average load 0.330071 LDB: Average compute 0.012470 is 3.8% of average load 0.330071 LDB: TIME 84124 LOAD: AVG 0.330071 MAX 0.36003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84124 LOAD: AVG 0.330071 MAX 0.36003 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84124 LOAD: AVG 0.330071 MAX 0.349355 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84124 LDB: =============== DONE WITH MIGRATION ================ 84124 Info: useSync: 1 useProxySync: 0 PRESSURE: 47369000 -484.025 -67.367 222.756 -67.367 -142.994 113.495 222.756 113.495 -608.582 GPRESSURE: 47369000 -465.422 -36.7147 200.99 54.4642 -120.672 197.063 265.861 239.198 -605.42 PRESSAVG: 47369000 64.1314 -5.2887 48.5664 -5.2887 -28.9442 -14.8896 48.5664 -14.8896 0.728458 GPRESSAVG: 47369000 67.5418 -7.42606 47.6087 -4.40828 -28.8109 -15.5189 47.2625 -13.7378 -1.31807 TIMING: 47369000 CPU: 84122.4, 0.00966414/step Wall: 84122.4, 0.00966414/step, 7.06287 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47369000 1959.4636 10527.0139 6860.8185 86.6359 -81122.6023 433.5115 0.0000 0.0000 24458.2283 -36796.9306 310.8183 -61255.1589 -36622.7230 310.9173 -411.8672 -397.1713 350800.4149 11.9719 12.4709 PRESSURE: 47369500 -410.486 -132.342 27.4438 -132.342 -106.747 -26.1552 27.4438 -26.1552 -2.34109 GPRESSURE: 47369500 -490.13 -249.772 210.966 -82.8345 -31.2656 -13.1342 -12.5623 11.3278 52.5887 PRESSAVG: 47369500 60.1997 -63.0518 42.3371 -63.0518 -32.2718 -61.0079 42.3371 -61.0079 -6.7211 GPRESSAVG: 47369500 59.1314 -64.8934 41.8549 -62.1694 -30.8651 -61.4887 43.7729 -60.6126 -5.1728 TIMING: 47369500 CPU: 84127.2, 0.00968719/step Wall: 84127.2, 0.00968719/step, 7.07838 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47369500 1880.7786 10457.5112 6865.0117 93.3443 -81095.5179 582.8731 0.0000 0.0000 24639.8581 -36576.1408 313.1265 -61215.9989 -36399.7084 311.5029 -173.1911 -156.2690 351425.1363 7.0689 7.6978 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 374.269 129.294 -378.398 129.294 -244.607 306.486 -378.398 306.486 311.651 GPRESSURE: 47370000 268.144 22.6216 -379.871 184.387 -82.1867 311.812 -164.853 302.914 370.218 PRESSAVG: 47370000 19.3795 14.4083 4.33172 14.4083 42.87 -11.9289 4.33172 -11.9289 -7.46079 GPRESSAVG: 47370000 16.7548 15.3589 1.78447 13.6561 42.6029 -11.7154 4.23622 -12.3776 -7.34291 TIMING: 47370000 CPU: 84132.1, 0.00970824/step Wall: 84132.1, 0.00970824/step, 7.09241 hours remaining, 3952.000000 MB of memory 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 1906.7296 10415.4612 6877.9640 80.7428 -81129.2102 522.9855 0.0000 0.0000 24622.2375 -36703.0896 312.9026 -61325.3271 -36521.0769 311.7800 147.1043 185.3918 351560.5708 18.2629 17.3382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47370000 PRESSURE: 47370500 -170.888 17.6484 -4.6694 17.6484 -824.635 -458.535 -4.6694 -458.535 -102.448 GPRESSURE: 47370500 -197.548 -128.376 26.2205 -99.5108 -670.089 -313.481 -30.0211 -278.476 -145.851 PRESSAVG: 47370500 34.6723 -15.8419 -17.7763 -15.8419 -21.1865 -70.4696 -17.7763 -70.4696 -3.65091 GPRESSAVG: 47370500 35.5423 -17.5063 -17.4093 -13.2987 -22.7136 -68.7745 -17.3709 -69.0009 -4.06676 TIMING: 47370500 CPU: 84136.9, 0.00957952/step Wall: 84136.9, 0.00957952/step, 6.99704 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47370500 1907.7861 10352.9037 6884.1698 87.6828 -81364.1315 701.6806 0.0000 0.0000 24627.1273 -36802.7813 312.9647 -61429.9085 -36623.3882 311.0918 -365.9906 -337.8292 351074.7909 3.2783 2.9207 LDB: ============= START OF LOAD BALANCING ============== 84139.1 LDB: ============== END OF LOAD BALANCING =============== 84139.1 LDB: =============== DONE WITH MIGRATION ================ 84139.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84139.4 LDB: Largest compute 2528 load 0.043691 is 13.2% of average load 0.329938 LDB: Average compute 0.012396 is 3.8% of average load 0.329938 LDB: TIME 84139.4 LOAD: AVG 0.329938 MAX 0.356326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84139.4 LOAD: AVG 0.329938 MAX 0.356326 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84139.4 LOAD: AVG 0.329938 MAX 0.349313 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84139.5 LDB: =============== DONE WITH MIGRATION ================ 84139.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47371000 -392.387 74.1004 107.61 74.1004 107.765 -251.676 107.61 -251.676 -124.846 GPRESSURE: 47371000 -282.943 43.5971 182.005 169.159 79.8963 -271.229 131.237 -270.477 -140.358 PRESSAVG: 47371000 -4.63087 -28.9155 -16.0294 -28.9155 -59.8659 31.5047 -16.0294 31.5047 -15.4046 GPRESSAVG: 47371000 -6.55219 -27.5642 -15.5005 -29.0421 -57.8673 29.5368 -15.5497 31.5188 -14.5642 TIMING: 47371000 CPU: 84141.7, 0.00965357/step Wall: 84141.7, 0.00965357/step, 7.04979 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47371000 1930.1268 10279.6164 6848.9229 103.4439 -81061.3022 588.1622 0.0000 0.0000 24366.7599 -36944.2702 309.6560 -61311.0301 -36778.0903 310.5533 -136.4896 -114.4682 350674.0652 -26.6338 -26.3279 PRESSURE: 47371500 22.3167 94.1399 -75.2816 94.1399 -225.185 -167.309 -75.2816 -167.309 -564.927 GPRESSURE: 47371500 132.24 9.86768 -113.17 223.944 -123.105 -199.777 -173.932 -145.222 -669.303 PRESSAVG: 47371500 62.1642 -9.97277 -21.812 -9.97277 -36.1816 -19.3802 -21.812 -19.3802 10.9051 GPRESSAVG: 47371500 63.1157 -9.25952 -22.8852 -10.021 -37.5399 -18.3247 -23.4393 -21.2008 9.41596 TIMING: 47371500 CPU: 84146.5, 0.00965666/step Wall: 84146.5, 0.00965666/step, 7.0507 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47371500 1864.3086 10514.7413 6899.1303 83.9202 -81578.1382 669.7595 0.0000 0.0000 24396.2561 -37150.0222 310.0308 -61546.2783 -36966.8688 309.7477 -255.9315 -220.0560 351059.1988 12.2959 11.6639 PRESSURE: 47372000 337.424 -70.4227 164.236 -70.4227 -604.234 -140.41 164.236 -140.41 -549.879 GPRESSURE: 47372000 297.214 73.1325 117.34 -49.0764 -549.448 -6.16039 -25.4931 -75.2043 -480.262 PRESSAVG: 47372000 -29.5508 -26.2543 -66.677 -26.2543 2.20636 -49.2165 -66.677 -49.2165 -0.261621 GPRESSAVG: 47372000 -31.7962 -25.9966 -68.2615 -24.5886 2.22519 -50.7645 -64.4465 -50.1864 1.90471 TIMING: 47372000 CPU: 84151.3, 0.00963592/step Wall: 84151.3, 0.00963592/step, 7.03422 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47372000 1889.8930 10419.3198 6927.2966 91.4878 -81118.4019 489.5744 0.0000 0.0000 24447.2144 -36853.6160 310.6784 -61300.8304 -36671.6583 310.7525 -272.2295 -244.1657 351501.0368 -9.2020 -9.2221 LDB: ============= START OF LOAD BALANCING ============== 84154.5 LDB: ============== END OF LOAD BALANCING =============== 84154.5 LDB: =============== DONE WITH MIGRATION ================ 84154.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84154.9 LDB: Largest compute 2528 load 0.046326 is 14.1% of average load 0.328458 LDB: Average compute 0.012399 is 3.8% of average load 0.328458 LDB: TIME 84154.9 LOAD: AVG 0.328458 MAX 0.357676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84154.9 LOAD: AVG 0.328458 MAX 0.357676 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84154.9 LOAD: AVG 0.328458 MAX 0.347494 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84154.9 LDB: =============== DONE WITH MIGRATION ================ 84154.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47372500 49.464 -74.7362 -373.038 -74.7362 -177.792 -120.376 -373.038 -120.376 -228.749 GPRESSURE: 47372500 76.2955 -0.63277 -248.086 -130.718 -100.59 -111.335 -230.489 4.77134 -163.198 PRESSAVG: 47372500 12.8135 -51.7942 -56.0611 -51.7942 -5.86237 -22.2078 -56.0611 -22.2078 -12.3749 GPRESSAVG: 47372500 13.453 -52.0418 -55.3878 -53.4731 -4.13751 -24.7871 -55.4353 -19.2786 -11.8649 TIMING: 47372500 CPU: 84156.1, 0.00959259/step Wall: 84156.1, 0.00959259/step, 7.00126 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47372500 1894.4864 10438.6629 6894.2060 82.0284 -81462.4536 792.3733 0.0000 0.0000 24316.0053 -37044.6913 309.0110 -61360.6966 -36879.4173 310.5703 -119.0255 -62.4976 351847.2472 -1.8079 -0.8498 PRESSURE: 47373000 -195.922 -87.7799 -69.8432 -87.7799 -280.736 -169.736 -69.8432 -169.736 -401.359 GPRESSURE: 47373000 -9.17475 32.2928 33.0605 -165.638 -419.517 -233.626 -128.772 -214.216 -388.929 PRESSAVG: 47373000 25.2526 -58.8927 -49.944 -58.8927 -6.50917 15.9135 -49.944 15.9135 17.7946 GPRESSAVG: 47373000 22.7184 -57.7185 -48.9244 -60.3107 -6.67235 16.5649 -50.5608 14.1292 17.5687 TIMING: 47373000 CPU: 84161, 0.00963437/step Wall: 84161, 0.00963437/step, 7.03041 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47373000 1892.4856 10420.2571 6862.3547 86.5450 -81177.4476 541.3525 0.0000 0.0000 24265.9426 -37108.5101 308.3748 -61374.4527 -36920.0401 310.0563 -292.6725 -272.5403 351535.8599 12.1793 11.2049 PRESSURE: 47373500 -14.38 -111.166 -241.164 -111.166 357.391 134.395 -241.164 134.395 146.288 GPRESSURE: 47373500 -85.7563 -75.2583 -74.8066 -169.197 270.441 113.531 -315.872 141.726 328.153 PRESSAVG: 47373500 54.7857 -31.5015 -65.6203 -31.5015 -50.1113 20.0485 -65.6203 20.0485 -8.65903 GPRESSAVG: 47373500 52.4675 -30.3102 -66.2306 -28.6051 -50.3763 20.9671 -66.6166 19.3405 -8.80648 TIMING: 47373500 CPU: 84165.8, 0.00966854/step Wall: 84165.8, 0.00966854/step, 7.054 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47373500 1820.9438 10282.1633 6842.0265 87.6016 -81218.7191 569.1483 0.0000 0.0000 24424.9158 -37191.9198 310.3950 -61616.8356 -37021.1483 308.9091 163.0995 170.9456 351505.3401 -1.3282 -2.2384 LDB: ============= START OF LOAD BALANCING ============== 84169.9 LDB: ============== END OF LOAD BALANCING =============== 84169.9 LDB: =============== DONE WITH MIGRATION ================ 84169.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84170.3 LDB: Largest compute 130 load 0.042334 is 12.8% of average load 0.330558 LDB: Average compute 0.012404 is 3.8% of average load 0.330558 LDB: TIME 84170.3 LOAD: AVG 0.330558 MAX 0.359455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84170.3 LOAD: AVG 0.330558 MAX 0.359455 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84170.3 LOAD: AVG 0.330558 MAX 0.350131 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84170.3 LDB: =============== DONE WITH MIGRATION ================ 84170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47374000 -92.8372 114.926 81.1309 114.926 -55.1306 -16.4641 81.1309 -16.4641 -502.717 GPRESSURE: 47374000 -72.6491 -119.74 188.125 99.304 -195.782 -9.88414 108.823 -110.204 -373.137 PRESSAVG: 47374000 48.1154 -29.6958 13.8141 -29.6958 -49.1122 25.1317 13.8141 25.1317 6.08627 GPRESSAVG: 47374000 48.6094 -28.9854 14.5149 -31.8619 -51.1312 24.308 12.9309 27.0442 7.2504 TIMING: 47374000 CPU: 84170.6, 0.00963038/step Wall: 84170.6, 0.00963038/step, 7.02483 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47374000 1877.7673 10435.8729 6862.9567 101.3689 -81419.0751 632.6225 0.0000 0.0000 24413.1485 -37095.3383 310.2455 -61508.4868 -36924.7461 309.9007 -216.8948 -213.8562 352430.8052 1.6965 1.5762 PRESSURE: 47374500 -219.867 225.687 312.604 225.687 283.676 -187.363 312.604 -187.363 907.098 GPRESSURE: 47374500 -23.9658 91.1234 272.709 51.5484 198.027 -192.955 293.73 -509.849 946.542 PRESSAVG: 47374500 14.7126 -68.3486 -15.9803 -68.3486 -8.6554 -37.8591 -15.9803 -37.8591 32.6738 GPRESSAVG: 47374500 15.9079 -70.7617 -14.5733 -69.0831 -7.32281 -37.451 -15.9955 -38.8252 31.3724 TIMING: 47374500 CPU: 84175.4, 0.00962669/step Wall: 84175.4, 0.00962669/step, 7.0208 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47374500 1867.2348 10524.0163 6794.5681 92.2643 -81188.7322 573.8615 0.0000 0.0000 24326.7728 -37010.0143 309.1478 -61336.7871 -36829.6052 309.9870 323.6358 373.5343 352157.1956 12.9103 13.3192 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 102.759 42.2646 -227.415 42.2646 406.957 250.816 -227.415 250.816 217.083 GPRESSURE: 47375000 187.147 -46.8204 -329.846 24.6057 364.244 128.606 -111.027 349.293 180.747 PRESSAVG: 47375000 -11.6699 -22.8613 -51.8888 -22.8613 32.0057 -15.7571 -51.8888 -15.7571 5.3421 GPRESSAVG: 47375000 -12.1136 -22.0782 -51.504 -23.0286 33.7468 -17.4682 -51.7414 -14.8103 5.85587 TIMING: 47375000 CPU: 84180.2, 0.00964531/step Wall: 84180.2, 0.00964532/step, 7.03304 hours remaining, 3952.000000 MB of memory 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 1896.7662 10411.7970 6868.0199 104.9347 -81586.3264 797.1499 0.0000 0.0000 24309.2366 -37198.4223 308.9249 -61507.6588 -37022.9144 308.9917 242.2665 244.0462 351841.5606 8.5593 9.1630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47375000 LDB: ============= START OF LOAD BALANCING ============== 84185.3 LDB: ============== END OF LOAD BALANCING =============== 84185.3 LDB: =============== DONE WITH MIGRATION ================ 84185.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84185.7 LDB: Largest compute 2548 load 0.041789 is 12.7% of average load 0.329264 LDB: Average compute 0.012388 is 3.8% of average load 0.329264 LDB: TIME 84185.7 LOAD: AVG 0.329264 MAX 0.359069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84185.7 LOAD: AVG 0.329264 MAX 0.359069 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84185.7 LOAD: AVG 0.329264 MAX 0.348477 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84185.7 LDB: =============== DONE WITH MIGRATION ================ 84185.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47375500 597.59 -63.621 -240.257 -63.621 368.332 45.1414 -240.257 45.1414 117.59 GPRESSURE: 47375500 464.313 -80.1429 -92.2252 63.5378 433.895 14.5595 -100.257 224.451 233.703 PRESSAVG: 47375500 -57.9925 -31.5459 3.89479 -31.5459 62.5846 25.3745 3.89479 25.3745 5.48009 GPRESSAVG: 47375500 -58.0417 -31.8958 2.7088 -28.6437 62.2035 27.8285 3.67242 24.1863 5.06681 TIMING: 47375500 CPU: 84185.1, 0.00971332/step Wall: 84185.1, 0.00971332/step, 7.08128 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47375500 1875.6787 10303.1175 6816.7667 88.5951 -81560.3645 925.4399 0.0000 0.0000 24350.0013 -37200.7653 309.4430 -61550.7666 -37023.7340 308.4710 361.1704 377.3037 351971.9774 3.3574 3.0762 PRESSURE: 47376000 -77.3287 48.0277 321.142 48.0277 -16.4744 39.9846 321.142 39.9846 237.503 GPRESSURE: 47376000 -151.88 160.746 326.146 7.71972 86.6185 107.35 171.809 35.3106 248.76 PRESSAVG: 47376000 -21.2635 5.30371 7.28111 5.30371 35.3197 2.83009 7.28111 2.83009 10.1988 GPRESSAVG: 47376000 -21.809 4.73826 7.15803 3.38263 37.6445 1.7221 10.4307 2.26515 11.0481 TIMING: 47376000 CPU: 84189.9, 0.00967971/step Wall: 84189.9, 0.00967971/step, 7.05543 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47376000 1893.6505 10350.5714 6850.6599 100.1702 -81485.8434 640.5447 0.0000 0.0000 24353.5987 -37296.6480 309.4887 -61650.2467 -37119.4328 309.0467 47.9000 61.1661 351755.0959 8.0850 8.9612 PRESSURE: 47376500 662.072 -142.848 -7.16777 -142.848 0.717417 50.9283 -7.16777 50.9283 -161.53 GPRESSURE: 47376500 564.93 4.00352 24.1921 -221.466 72.0413 78.4539 -125.874 43.1879 -45.137 PRESSAVG: 47376500 15.5805 36.7469 -38.6665 36.7469 -35.6565 41.7389 -38.6665 41.7389 -15.6026 GPRESSAVG: 47376500 16.8649 35.732 -38.6172 37.3041 -37.1717 40.9626 -38.5364 41.2407 -15.0765 TIMING: 47376500 CPU: 84194.8, 0.00969912/step Wall: 84194.8, 0.00969912/step, 7.06824 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47376500 1905.4291 10301.1341 6933.1275 96.7915 -81677.9730 890.3721 0.0000 0.0000 24404.5744 -37146.5443 310.1365 -61551.1187 -36979.3031 308.7953 167.0863 197.2781 351242.9439 -11.8929 -11.7944 LDB: ============= START OF LOAD BALANCING ============== 84200.8 LDB: ============== END OF LOAD BALANCING =============== 84200.8 LDB: =============== DONE WITH MIGRATION ================ 84200.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84201.2 LDB: Largest compute 95 load 0.042708 is 13.0% of average load 0.328103 LDB: Average compute 0.012388 is 3.8% of average load 0.328103 LDB: TIME 84201.2 LOAD: AVG 0.328103 MAX 0.370059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84201.2 LOAD: AVG 0.328103 MAX 0.370059 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84201.2 LOAD: AVG 0.328103 MAX 0.347524 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84201.2 LDB: =============== DONE WITH MIGRATION ================ 84201.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47377000 336.126 138.957 323.173 138.957 94.0617 -415.341 323.173 -415.341 85.1494 GPRESSURE: 47377000 296.131 93.9287 370.448 186.256 159.923 -434.824 299.105 -119.423 47.5375 PRESSAVG: 47377000 2.69824 -16.4111 -12.0987 -16.4111 14.6845 26.1262 -12.0987 26.1262 -20.4041 GPRESSAVG: 47377000 2.96429 -17.3991 -11.9148 -18.2062 16.3041 25.4895 -13.2644 28.7187 -20.7829 TIMING: 47377000 CPU: 84199.6, 0.00965282/step Wall: 84199.6, 0.00965282/step, 7.03315 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47377000 1915.8354 10398.2198 6932.1580 96.9904 -81625.2374 956.0995 0.0000 0.0000 24540.1939 -36785.7404 311.8600 -61325.9343 -36610.2814 310.8976 171.7791 167.8638 352314.4876 -1.0071 -0.5048 PRESSURE: 47377500 2.75343 148.24 53.7968 148.24 35.485 -65.3625 53.7968 -65.3625 -110.647 GPRESSURE: 47377500 121.395 74.8047 10.0805 168.473 -68.1995 130.864 -72.0371 -50.0686 -55.8043 PRESSAVG: 47377500 -16.6178 -3.6924 -83.6162 -3.6924 3.43968 30.8575 -83.6162 30.8575 26.4722 GPRESSAVG: 47377500 -16.4084 -4.096 -84.0059 -2.37625 2.97652 30.4354 -83.0798 32.397 27.308 TIMING: 47377500 CPU: 84204.4, 0.00967444/step Wall: 84204.4, 0.00967444/step, 7.04756 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47377500 1836.0014 10531.3253 6884.6921 92.6239 -81604.0133 808.6839 0.0000 0.0000 24254.6072 -37196.0795 308.2307 -61450.6867 -37019.6961 310.0796 -24.1363 -0.8695 351929.6065 4.4313 4.6254 PRESSURE: 47378000 70.6468 155.441 -509.029 155.441 -619.041 -178.449 -509.029 -178.449 314.804 GPRESSURE: 47378000 10.1376 188.917 -260.821 162.299 -447.422 -271.551 -572.654 -98.8201 288.588 PRESSAVG: 47378000 24.1422 14.9781 -8.92025 14.9781 -12.8706 41.498 -8.92025 41.498 21.0536 GPRESSAVG: 47378000 25.6218 14.598 -7.5873 16.2454 -13.7402 43.0477 -8.32455 38.9915 18.9739 TIMING: 47378000 CPU: 84209.3, 0.00969028/step Wall: 84209.3, 0.00969028/step, 7.05775 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47378000 1896.1137 10374.7126 6866.1872 94.2022 -81463.1435 722.8130 0.0000 0.0000 24500.8919 -37008.2229 311.3605 -61509.1147 -36830.3177 309.6640 -77.8634 -49.5654 350976.8353 10.7751 10.2852 PRESSURE: 47378500 -535.642 399.223 -98.0983 399.223 180.426 -350.75 -98.0983 -350.75 -273.468 GPRESSURE: 47378500 -509.638 344.396 -222.198 288.306 36.2275 -453.724 -110.721 -237.133 -77.0399 PRESSAVG: 47378500 -7.35365 13.7847 -49.2942 13.7847 32.9259 66.3432 -49.2942 66.3432 9.69779 GPRESSAVG: 47378500 -7.50964 13.7046 -50.3784 14.5533 32.0202 64.7164 -49.2837 66.072 9.07076 TIMING: 47378500 CPU: 84214.1, 0.00968976/step Wall: 84214.1, 0.00968976/step, 7.05603 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47378500 1889.3705 10330.1332 6909.4710 92.3664 -81444.6857 757.4842 0.0000 0.0000 24407.7246 -37058.1359 310.1765 -61465.8604 -36877.5844 309.7861 -209.5614 -183.4836 351631.5711 11.7567 11.1938 LDB: ============= START OF LOAD BALANCING ============== 84216.3 LDB: ============== END OF LOAD BALANCING =============== 84216.3 LDB: =============== DONE WITH MIGRATION ================ 84216.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84216.7 LDB: Largest compute 100 load 0.041364 is 12.6% of average load 0.328948 LDB: Average compute 0.012412 is 3.8% of average load 0.328948 LDB: TIME 84216.7 LOAD: AVG 0.328948 MAX 0.351562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84216.7 LOAD: AVG 0.328948 MAX 0.351562 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84216.7 LOAD: AVG 0.328948 MAX 0.348185 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84216.7 LDB: =============== DONE WITH MIGRATION ================ 84216.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47379000 177.535 107.886 70.8733 107.886 -649.238 407.562 70.8733 407.562 15.886 GPRESSURE: 47379000 75.1549 -123.818 -15.4263 19.2779 -561.513 271.156 90.1851 530.765 148.098 PRESSAVG: 47379000 -1.27747 41.5746 -41.2954 41.5746 -21.8011 76.3638 -41.2954 76.3638 -13.2059 GPRESSAVG: 47379000 -2.14025 40.7391 -42.9987 40.0479 -21.9516 77.305 -38.4811 77.0164 -13.0272 TIMING: 47379000 CPU: 84219, 0.00972619/step Wall: 84219, 0.00972619/step, 7.0812 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47379000 1882.4996 10286.5150 6872.2571 87.3923 -81169.4967 684.1290 0.0000 0.0000 24487.9074 -36868.7963 311.1955 -61356.7037 -36694.9252 311.1267 -151.9391 -112.7534 352390.9570 -12.0948 -12.3730 PRESSURE: 47379500 94.1106 90.5119 288.027 90.5119 -124.638 -94.3004 288.027 -94.3004 -158.462 GPRESSURE: 47379500 164.417 74.5307 160.042 177.769 -82.288 86.7716 313.961 -138.877 -145.821 PRESSAVG: 47379500 52.2328 31.6236 -20.7431 31.6236 -7.54667 31.0523 -20.7431 31.0523 26.308 GPRESSAVG: 47379500 53.1299 31.1137 -21.3845 33.715 -8.42615 33.1212 -20.8203 30.1585 25.6742 TIMING: 47379500 CPU: 84223.8, 0.00966237/step Wall: 84223.8, 0.00966237/step, 7.0334 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47379500 1929.3936 10385.1840 6876.5588 89.8280 -81285.4055 633.6953 0.0000 0.0000 24534.2752 -36836.4707 311.7848 -61370.7459 -36651.1481 310.1153 -62.9964 -21.2307 351862.2866 23.6647 23.4593 PRESSURE: 47380000 -163.705 249.556 182.994 249.556 297.611 5.39949 182.994 5.39949 141.604 GPRESSURE: 47380000 -146.481 247.59 101.812 226.974 359.176 -52.1749 202.699 -30.1961 109.904 PRESSAVG: 47380000 29.9832 33.9133 -43.228 33.9133 -51.9464 -28.5312 -43.228 -28.5312 -20.8382 GPRESSAVG: 47380000 31.1324 34.045 -43.3389 33.3554 -51.7959 -29.6781 -42.706 -26.6033 -20.8656 TIMING: 47380000 CPU: 84228.6, 0.00962291/step Wall: 84228.6, 0.00962291/step, 7.00334 hours remaining, 3952.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47380000 1890.4021 10392.1385 6831.4125 84.5026 -80855.7126 347.5343 0.0000 0.0000 24309.4411 -37000.2815 308.9275 -61309.7226 -36818.2827 310.3595 91.8366 107.5331 351014.7124 -14.2671 -13.8430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47380000 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 LDB: ============= START OF LOAD BALANCING ============== 84231.8 LDB: ============== END OF LOAD BALANCING =============== 84231.8 LDB: =============== DONE WITH MIGRATION ================ 84231.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84232.2 LDB: Largest compute 2807 load 0.043290 is 13.1% of average load 0.330938 LDB: Average compute 0.012441 is 3.8% of average load 0.330938 LDB: TIME 84232.2 LOAD: AVG 0.330938 MAX 0.366016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84232.2 LOAD: AVG 0.330938 MAX 0.366016 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84232.2 LOAD: AVG 0.330938 MAX 0.350608 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84232.2 LDB: =============== DONE WITH MIGRATION ================ 84232.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47380500 75.8219 13.3309 -141.599 13.3309 -163.546 -155.109 -141.599 -155.109 -107.542 GPRESSURE: 47380500 -44.6158 -37.7523 -340.774 107.829 -161.662 -117.534 -109.662 -36.2753 72.0304 PRESSAVG: 47380500 -52.3108 75.9876 -12.0146 75.9876 33.5045 67.1818 -12.0146 67.1818 28.2796 GPRESSAVG: 47380500 -51.9684 74.8205 -12.1451 76.8791 32.0614 67.9583 -15.076 67.9101 29.2129 TIMING: 47380500 CPU: 84233.5, 0.00978245/step Wall: 84233.5, 0.00978245/step, 7.11809 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47380500 1941.0918 10531.2815 6840.3262 91.2214 -81401.2535 603.9869 0.0000 0.0000 24323.7599 -37069.5858 309.1095 -61393.3457 -36891.5497 309.6235 -65.0887 -44.7492 349881.7965 3.1578 3.1019 PRESSURE: 47381000 90.0695 157.266 -265.928 157.266 -316.866 -31.2972 -265.928 -31.2972 518.398 GPRESSURE: 47381000 169.194 185.09 -153.38 173.856 -171.764 88.0507 -374.61 -6.12102 364.917 PRESSAVG: 47381000 52.698 36.7949 -27.5276 36.7949 6.80008 73.2234 -27.5276 73.2234 -2.00073 GPRESSAVG: 47381000 53.5257 38.1492 -27.1708 36.2551 8.61579 74.0695 -28.3021 72.3405 -4.03924 TIMING: 47381000 CPU: 84238.4, 0.0096527/step Wall: 84238.4, 0.0096527/step, 7.02234 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47381000 1975.2511 10319.6983 6847.5207 94.8560 -81132.9171 629.9012 0.0000 0.0000 24309.6236 -36956.0663 308.9299 -61265.6899 -36773.2348 309.5975 97.2007 120.7824 351413.5323 19.1658 19.3674 PRESSURE: 47381500 237.177 142.732 107.712 142.732 -181.521 302.572 107.712 302.572 0.989654 GPRESSURE: 47381500 269.862 115 76.7512 -2.71914 -92.7022 213.589 209.124 286.326 -78.0412 PRESSAVG: 47381500 33.9066 -42.1606 56.7044 -42.1606 19.0279 -2.96262 56.7044 -2.96262 -26.0571 GPRESSAVG: 47381500 33.3692 -42.1551 57.7361 -43.5768 19.0945 -4.61754 55.9559 -0.436799 -25.6039 TIMING: 47381500 CPU: 84243.2, 0.00962852/step Wall: 84243.2, 0.00962852/step, 7.00341 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47381500 1890.9463 10323.3978 6856.2538 85.1926 -81366.9696 578.8801 0.0000 0.0000 24442.3120 -37189.9870 310.6161 -61632.2990 -37003.7982 309.6850 18.8820 33.0395 351297.4577 8.9592 8.9533 LDB: ============= START OF LOAD BALANCING ============== 84247.3 LDB: ============== END OF LOAD BALANCING =============== 84247.3 LDB: =============== DONE WITH MIGRATION ================ 84247.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84247.7 LDB: Largest compute 135 load 0.041246 is 12.5% of average load 0.330300 LDB: Average compute 0.012432 is 3.8% of average load 0.330300 LDB: TIME 84247.7 LOAD: AVG 0.3303 MAX 0.354646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84247.7 LOAD: AVG 0.3303 MAX 0.354646 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84247.7 LOAD: AVG 0.3303 MAX 0.349652 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84247.7 LDB: =============== DONE WITH MIGRATION ================ 84247.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47382000 -28.5205 -130.928 188.661 -130.928 -137.813 26.852 188.661 26.852 -129.659 GPRESSURE: 47382000 -109.518 -173.132 277.339 -312.897 -27.1224 159.812 305.278 -19.498 -72.5295 PRESSAVG: 47382000 -9.06976 -8.74606 19.3764 -8.74606 3.55118 -26.2782 19.3764 -26.2782 3.212 GPRESSAVG: 47382000 -8.06102 -8.33675 18.9167 -9.09681 0.835604 -27.0417 20.6081 -26.9068 3.40932 TIMING: 47382000 CPU: 84248, 0.00969198/step Wall: 84248, 0.00969198/step, 7.04822 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47382000 1847.0734 10444.4627 6872.1112 81.8853 -81392.8704 714.2556 0.0000 0.0000 24371.2414 -37061.8407 309.7129 -61433.0821 -36884.8956 309.0465 -98.6643 -69.7233 351049.7114 -0.7689 -1.2720 PRESSURE: 47382500 -707.711 184.906 -65.697 184.906 327.911 268.414 -65.697 268.414 -717.322 GPRESSURE: 47382500 -572.826 86.8423 45.7847 176.135 125.278 297.611 -49.1766 49.4128 -651.015 PRESSAVG: 47382500 15.0905 -18.347 40.6127 -18.347 -40.6169 5.88831 40.6127 5.88831 18.1335 GPRESSAVG: 47382500 13.431 -18.6627 41.7071 -19.7525 -40.4566 6.41947 40.7964 4.60902 17.9095 TIMING: 47382500 CPU: 84252.8, 0.00960388/step Wall: 84252.8, 0.00960388/step, 6.98282 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47382500 1939.5978 10471.2265 6823.0512 90.9124 -81210.5077 534.8906 0.0000 0.0000 24385.4419 -36965.3874 309.8934 -61350.8293 -36794.0827 309.2874 -365.7072 -366.1879 352366.3607 -2.4643 -3.0387 PRESSURE: 47383000 -385.776 214.737 419.751 214.737 60.7055 -191.575 419.751 -191.575 97.4984 GPRESSURE: 47383000 -406.395 26.9636 408.103 111.84 82.3669 -210.704 328.86 -103.103 179.958 PRESSAVG: 47383000 -15.7556 -26.935 6.52407 -26.935 -6.86417 5.0068 6.52407 5.0068 17.4179 GPRESSAVG: 47383000 -15.0438 -26.7453 6.45395 -27.0774 -6.88129 3.34865 8.25376 6.52746 17.7487 TIMING: 47383000 CPU: 84257.6, 0.00963342/step Wall: 84257.6, 0.00963342/step, 7.00296 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47383000 1872.9705 10446.6959 6848.8591 93.8329 -81283.9289 631.3075 0.0000 0.0000 24387.4505 -37002.8127 309.9189 -61390.2631 -36815.7351 310.1008 -75.8575 -48.0233 352721.0950 -1.7340 -1.3921 LDB: ============= START OF LOAD BALANCING ============== 84262.7 LDB: ============== END OF LOAD BALANCING =============== 84262.7 LDB: =============== DONE WITH MIGRATION ================ 84262.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84263.1 LDB: Largest compute 95 load 0.043770 is 13.3% of average load 0.329520 LDB: Average compute 0.012446 is 3.8% of average load 0.329520 LDB: TIME 84263.1 LOAD: AVG 0.32952 MAX 0.364546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84263.1 LOAD: AVG 0.32952 MAX 0.364546 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84263.1 LOAD: AVG 0.32952 MAX 0.348231 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84263.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84263.1 PRESSURE: 47383500 57.521 101.842 -74.9188 101.842 -153.212 214.289 -74.9188 214.289 -289.688 GPRESSURE: 47383500 36.8771 -98.6652 -84.7889 116.402 -44.1528 122.771 -173.736 259.986 -366.311 PRESSAVG: 47383500 6.25223 -48.3383 -14.6898 -48.3383 2.76254 2.59198 -14.6898 2.59198 -15.3923 GPRESSAVG: 47383500 5.23784 -49.6759 -13.5825 -48.2423 1.61752 3.47518 -13.9317 2.68359 -14.0408 TIMING: 47383500 CPU: 84262.5, 0.00964608/step Wall: 84262.5, 0.00964607/step, 7.01082 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47383500 1902.5169 10440.7454 6859.2696 93.0812 -81183.1201 462.1241 0.0000 0.0000 24295.4674 -37129.9155 308.7500 -61425.3829 -36948.8075 309.4867 -128.4594 -124.5290 351744.0366 -2.1259 -2.3951 PRESSURE: 47384000 11.2586 -13.0504 -213.91 -13.0504 -60.1731 -153.952 -213.91 -153.952 84.3345 GPRESSURE: 47384000 133.429 -93.5922 -202.775 -24.2163 -87.941 -241.682 -258.953 21.8213 55.4965 PRESSAVG: 47384000 -12.8155 -48.2258 -59.6266 -48.2258 -8.29851 -66.2469 -59.6266 -66.2469 7.62852 GPRESSAVG: 47384000 -14.9943 -46.173 -59.4389 -47.7864 -7.42584 -65.6216 -59.7307 -66.4771 6.42181 TIMING: 47384000 CPU: 84267.3, 0.00967151/step Wall: 84267.3, 0.00967151/step, 7.02796 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47384000 1916.2998 10515.3631 6858.8685 88.6250 -81556.8461 746.9484 0.0000 0.0000 24655.7765 -36774.9648 313.3288 -61430.7413 -36598.4520 311.1003 11.8067 33.6615 350650.1301 -4.4952 -5.3328 PRESSURE: 47384500 56.3536 -1.76182 362.174 -1.76182 -86.8616 -45.9105 362.174 -45.9105 423.472 GPRESSURE: 47384500 -8.57774 -147.285 252.362 -9.7946 92.9569 -33.9406 144.554 -159.592 407.321 PRESSAVG: 47384500 35.3354 -30.836 -27.9567 -30.836 -3.42883 -18.032 -27.9567 -18.032 22.0371 GPRESSAVG: 47384500 36.1832 -32.9127 -29.975 -30.8522 -3.60805 -17.6634 -26.8488 -18.0556 22.186 TIMING: 47384500 CPU: 84272.1, 0.00961466/step Wall: 84272.1, 0.00961466/step, 6.98532 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47384500 1928.8368 10395.9388 6862.9829 104.1287 -81409.5507 813.3042 0.0000 0.0000 24550.5461 -36753.8132 311.9915 -61304.3593 -36563.0602 311.6294 130.9881 163.9001 351152.0807 17.9812 18.2537 LDB: ============= START OF LOAD BALANCING ============== 84278.2 LDB: ============== END OF LOAD BALANCING =============== 84278.2 LDB: =============== DONE WITH MIGRATION ================ 84278.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84278.5 LDB: Largest compute 95 load 0.043513 is 13.2% of average load 0.329427 LDB: Average compute 0.012469 is 3.8% of average load 0.329427 LDB: TIME 84278.5 LOAD: AVG 0.329427 MAX 0.353383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84278.6 LOAD: AVG 0.329427 MAX 0.353383 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84278.6 LOAD: AVG 0.329427 MAX 0.348952 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84278.6 LDB: =============== DONE WITH MIGRATION ================ 84278.6 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 218.015 -80.9276 475.384 -80.9276 -99.5276 -26.433 475.384 -26.433 -825.208 GPRESSURE: 47385000 344.965 -53.7447 406.282 -117.631 -114.53 -110.749 344.191 -56.7789 -880.619 PRESSAVG: 47385000 -27.6397 -6.28547 -39.5344 -6.28547 31.0895 -4.90083 -39.5344 -4.90083 -28.1599 GPRESSAVG: 47385000 -27.696 -4.11543 -38.1253 -7.30822 31.3574 -3.54967 -41.4549 -4.9708 -24.9303 TIMING: 47385000 CPU: 84277, 0.0097255/step Wall: 84277, 0.0097255/step, 7.06449 hours remaining, 3952.000000 MB of memory 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 1927.5064 10468.0529 6871.2241 91.4967 -81470.0954 707.3736 0.0000 0.0000 24380.5603 -37023.8814 309.8313 -61404.4417 -36848.9435 312.4652 -235.5736 -216.7280 350538.3238 -8.2367 -7.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47385000 PRESSURE: 47385500 252.79 258.711 -309.06 258.711 158.463 150.681 -309.06 150.681 -184.105 GPRESSURE: 47385500 222.724 25.6417 -141.34 350.122 181.236 162.119 -111.64 313.725 -153.168 PRESSAVG: 47385500 -9.57701 -14.6255 50.8278 -14.6255 -14.3619 15.7429 50.8278 15.7429 -15.4697 GPRESSAVG: 47385500 -10.5982 -14.0935 49.2707 -15.1017 -13.5525 13.9954 51.3243 15.6822 -17.0517 TIMING: 47385500 CPU: 84281.8, 0.00969197/step Wall: 84281.8, 0.00969197/step, 7.03879 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47385500 1915.2988 10441.0746 6866.4465 85.4370 -81438.5492 666.6557 0.0000 0.0000 24497.0526 -36966.5840 311.3117 -61463.6366 -36787.8915 310.7677 75.7162 83.5972 351346.2443 -13.1362 -13.7341 PRESSURE: 47386000 113.293 -217.7 442.196 -217.7 -93.2265 29.0692 442.196 29.0692 333.616 GPRESSURE: 47386000 170.151 -130.094 359.241 -183.251 23.6722 -2.35681 351.155 128.557 221.747 PRESSAVG: 47386000 -4.28375 -22.586 21.5858 -22.586 -11.6129 70.5309 21.5858 70.5309 2.93031 GPRESSAVG: 47386000 -3.23132 -23.2239 23.6258 -25.737 -14.7211 71.2617 20.5969 70.0358 2.71316 TIMING: 47386000 CPU: 84286.7, 0.00970382/step Wall: 84286.7, 0.00970382/step, 7.04605 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47386000 1948.3192 10424.8638 6901.1323 91.8818 -81147.9966 670.5869 0.0000 0.0000 24271.8157 -36839.3969 308.4494 -61111.2126 -36669.0634 310.9440 117.8940 138.5235 351924.4243 -4.3221 -5.0797 PRESSURE: 47386500 -439.244 -272.085 -83.5617 -272.085 -213.1 -69.8235 -83.5617 -69.8235 -370.119 GPRESSURE: 47386500 -414.285 -227.39 132.667 -158.166 -263.814 45.9142 -141.092 -68.6676 -239.523 PRESSAVG: 47386500 11.6201 -7.39165 4.22738 -7.39165 -17.1395 6.07251 4.22738 6.07251 17.4949 GPRESSAVG: 47386500 12.4659 -6.13052 3.53059 -9.24717 -16.5655 4.67349 6.38156 3.08276 15.0341 TIMING: 47386500 CPU: 84291.5, 0.00964385/step Wall: 84291.5, 0.00964385/step, 7.00117 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47386500 1959.8597 10493.9165 6911.0855 89.4416 -81039.1857 539.6344 0.0000 0.0000 24320.4586 -36724.7895 309.0676 -61045.2481 -36547.3553 310.8055 -340.8211 -305.8740 351330.8011 3.9918 3.6448 LDB: ============= START OF LOAD BALANCING ============== 84293.7 LDB: ============== END OF LOAD BALANCING =============== 84293.7 LDB: =============== DONE WITH MIGRATION ================ 84293.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84294.1 LDB: Largest compute 100 load 0.041857 is 12.7% of average load 0.329601 LDB: Average compute 0.012425 is 3.8% of average load 0.329601 LDB: TIME 84294.1 LOAD: AVG 0.329601 MAX 0.356277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84294.1 LOAD: AVG 0.329601 MAX 0.356277 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84294.1 LOAD: AVG 0.329601 MAX 0.348977 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84294.1 LDB: =============== DONE WITH MIGRATION ================ 84294.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47387000 -85.3564 75.25 317.918 75.25 -575.365 -223.259 317.918 -223.259 -589.397 GPRESSURE: 47387000 -126.101 -83.9843 354.752 144.121 -408.348 -96.237 276.19 -190.549 -665.348 PRESSAVG: 47387000 -6.27071 -22.1794 -25.8076 -22.1794 -5.17769 4.77669 -25.8076 4.77669 -22.6986 GPRESSAVG: 47387000 -7.29685 -22.2862 -26.9614 -19.3205 -7.06197 5.03022 -25.5317 5.01651 -23.0755 TIMING: 47387000 CPU: 84296.3, 0.00971618/step Wall: 84296.3, 0.00971618/step, 7.05233 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47387000 1950.9313 10447.6417 6861.8160 94.8737 -81669.0738 814.9722 0.0000 0.0000 24424.1219 -37074.7171 310.3849 -61498.8390 -36896.2779 309.8431 -416.7062 -399.9324 350563.4198 -11.3823 -12.4781 PRESSURE: 47387500 -450.906 195.99 169.981 195.99 -584.962 -276.88 169.981 -276.88 -84.9349 GPRESSURE: 47387500 -356.187 141.524 14.8368 221.396 -471.741 -261.256 282.605 -22.4117 -181.59 PRESSAVG: 47387500 -68.5362 29.9629 8.57041 29.9629 120.165 40.404 8.57041 40.404 17.9551 GPRESSAVG: 47387500 -68.1953 28.1378 8.38591 32.4416 119.44 39.1122 8.06766 42.5788 16.9638 TIMING: 47387500 CPU: 84301.2, 0.00966401/step Wall: 84301.2, 0.00966401/step, 7.01312 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47387500 1870.9073 10539.5982 6886.6642 82.9702 -81307.4352 582.1241 0.0000 0.0000 24174.1189 -37171.0523 307.2078 -61345.1712 -36990.2137 309.6111 -373.6010 -336.5060 351224.9848 23.1945 22.7362 PRESSURE: 47388000 -449.717 -33.5618 -255.823 -33.5618 144.554 31.7629 -255.823 31.7629 503.924 GPRESSURE: 47388000 -277.756 -82.4462 -422.985 33.9108 33.25 10.2081 -76.0951 -112.612 567.219 PRESSAVG: 47388000 16.2523 -11.4434 -60.1187 -11.4434 50.3755 2.1141 -60.1187 2.1141 20.4759 GPRESSAVG: 47388000 16.2462 -11.9546 -60.2931 -13.7325 51.4349 3.06074 -58.6565 2.32271 19.648 TIMING: 47388000 CPU: 84306, 0.00960812/step Wall: 84306, 0.00960812/step, 6.97122 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47388000 1926.1702 10436.8904 6896.3171 91.2204 -81521.6679 519.0415 0.0000 0.0000 24314.9547 -37337.0736 308.9976 -61652.0283 -37158.7766 309.4960 66.2536 107.5711 350841.1607 29.0345 29.1097 LDB: ============= START OF LOAD BALANCING ============== 84309.1 LDB: ============== END OF LOAD BALANCING =============== 84309.1 LDB: =============== DONE WITH MIGRATION ================ 84309.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84309.5 LDB: Largest compute 782 load 0.042658 is 13.0% of average load 0.329385 LDB: Average compute 0.012424 is 3.8% of average load 0.329385 LDB: TIME 84309.5 LOAD: AVG 0.329385 MAX 0.350649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84309.5 LOAD: AVG 0.329385 MAX 0.350649 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84309.5 LOAD: AVG 0.329385 MAX 0.348144 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84309.5 LDB: =============== DONE WITH MIGRATION ================ 84309.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47388500 40.5075 -563.451 -91.7271 -563.451 -405.778 -121.627 -91.7271 -121.627 241.855 GPRESSURE: 47388500 37.9934 -564.082 -39.8637 -566.558 -302.045 -103.799 -223.245 -209.127 210.701 PRESSAVG: 47388500 -19.3244 10.0793 -39.3929 10.0793 50.8959 -2.83383 -39.3929 -2.83383 26.2505 GPRESSAVG: 47388500 -20.0299 8.62965 -38.4259 8.98674 50.3373 -4.02272 -38.0448 -1.37805 27.737 TIMING: 47388500 CPU: 84310.8, 0.00970716/step Wall: 84310.8, 0.00970716/step, 7.04174 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47388500 1921.5415 10351.7697 6963.7588 78.6284 -81404.1659 665.5626 0.0000 0.0000 24246.5200 -37176.3848 308.1279 -61422.9048 -36997.7206 309.1539 -41.1385 -17.7833 351967.9387 19.2740 19.3481 PRESSURE: 47389000 264.923 78.908 17.0003 78.908 -22.5668 397.179 17.0003 397.179 73.7177 GPRESSURE: 47389000 337.765 107.386 -70.7461 270.977 -10.5969 392.139 139.374 250.02 105.063 PRESSAVG: 47389000 4.04125 -33.7698 21.3672 -33.7698 25.0895 38.3322 21.3672 38.3322 12.0646 GPRESSAVG: 47389000 4.79505 -34.6386 21.8635 -34.2393 25.992 38.7605 20.4308 39.1544 12.0352 TIMING: 47389000 CPU: 84315.6, 0.00960018/step Wall: 84315.6, 0.00960018/step, 6.9628 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47389000 1880.5252 10368.6987 6906.5549 99.5952 -81521.1059 733.6724 0.0000 0.0000 24490.1607 -37041.8987 311.2241 -61532.0594 -36865.7262 309.8223 105.3578 144.0770 351649.6840 13.7318 14.2741 PRESSURE: 47389500 289.418 240.888 41.3317 240.888 147.119 247.731 41.3317 247.731 150.795 GPRESSURE: 47389500 237.783 263.715 -5.8562 89.9257 158.729 99.2846 11.2409 251.537 227.222 PRESSAVG: 47389500 5.47731 -26.622 47.1699 -26.622 85.7761 44.4787 47.1699 44.4787 -16.9167 GPRESSAVG: 47389500 5.02065 -26.6853 48.1967 -28.1509 86.2997 44.1895 46.9143 44.4921 -16.3247 TIMING: 47389500 CPU: 84320.5, 0.0096423/step Wall: 84320.5, 0.0096423/step, 6.99201 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47389500 1875.6185 10511.0994 6872.3031 93.0187 -81725.0126 847.9491 0.0000 0.0000 24373.2186 -37151.8053 309.7380 -61525.0238 -36964.9652 309.9118 195.7774 207.9112 351739.5906 24.7789 24.9986 LDB: ============= START OF LOAD BALANCING ============== 84324.6 LDB: ============== END OF LOAD BALANCING =============== 84324.6 LDB: =============== DONE WITH MIGRATION ================ 84324.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84325 LDB: Largest compute 95 load 0.043004 is 13.1% of average load 0.328669 LDB: Average compute 0.012409 is 3.8% of average load 0.328669 LDB: TIME 84325 LOAD: AVG 0.328669 MAX 0.352649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84325 LOAD: AVG 0.328669 MAX 0.352649 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84325 LOAD: AVG 0.328669 MAX 0.348182 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84325 LDB: =============== DONE WITH MIGRATION ================ 84325 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 -791.705 41.2242 356.385 41.2242 -522.554 67.5256 356.385 67.5256 -369.177 GPRESSURE: 47390000 -572.215 -66.0171 170.19 168.01 -585.682 -35.2875 335.042 1.48897 -390.097 PRESSAVG: 47390000 -42.4288 2.91384 67.29 2.91384 33.6768 10.8193 67.29 10.8193 6.061 GPRESSAVG: 47390000 -39.6888 3.52067 68.4476 6.10761 32.3623 10.1451 66.8736 9.9894 6.32978 TIMING: 47390000 CPU: 84325.3, 0.00970733/step Wall: 84325.3, 0.00970733/step, 7.03781 hours remaining, 3952.000000 MB of memory 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 1913.1998 10375.7209 6884.9192 68.8649 -81469.5338 574.7299 0.0000 0.0000 24478.8011 -37173.2981 311.0798 -61652.0992 -36988.0679 309.4640 -561.1453 -515.9980 352226.2660 -0.8970 -0.3322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47390000 PRESSURE: 47390500 37.2855 128.759 -165.332 128.759 330.412 392.606 -165.332 392.606 320.056 GPRESSURE: 47390500 -62.2748 69.5118 -226.342 145.221 388.913 506.987 -151.38 502.204 416.57 PRESSAVG: 47390500 -83.9803 11.5328 21.2128 11.5328 2.3273 89.961 21.2128 89.961 -14.9094 GPRESSAVG: 47390500 -84.017 11.5873 20.5893 10.184 4.62268 89.9209 21.5793 91.3372 -16.13 TIMING: 47390500 CPU: 84330.2, 0.00969769/step Wall: 84330.2, 0.00969769/step, 7.02948 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47390500 1881.9074 10390.7537 6923.4091 83.3761 -81381.5086 711.0335 0.0000 0.0000 24374.3104 -37016.7184 309.7519 -61391.0288 -36841.5073 310.1486 229.2509 247.7361 351504.3387 -32.1875 -31.8415 PRESSURE: 47391000 46.6877 104.347 -7.53814 104.347 -597.594 -221.291 -7.53814 -221.291 -273.976 GPRESSURE: 47391000 30.0814 46.2882 -22.0715 87.8117 -543.741 -184.041 -102.858 -141.99 -305.366 PRESSAVG: 47391000 39.4756 7.43589 8.68779 7.43589 19.0131 30.5774 8.68779 30.5774 -30.8128 GPRESSAVG: 47391000 39.9163 8.10381 6.3759 4.94462 17.095 31.1902 11.1857 30.6975 -29.1942 TIMING: 47391000 CPU: 84335, 0.00968519/step Wall: 84335, 0.00968519/step, 7.01907 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47391000 1903.8431 10472.9640 6939.5558 83.9861 -81581.9244 644.3098 0.0000 0.0000 24254.3325 -37282.9331 308.2272 -61537.2657 -37113.4239 310.3259 -274.9608 -273.0087 351336.9288 9.2253 9.2724 LDB: ============= START OF LOAD BALANCING ============== 84340.1 LDB: ============== END OF LOAD BALANCING =============== 84340.1 LDB: =============== DONE WITH MIGRATION ================ 84340.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84340.5 LDB: Largest compute 2547 load 0.041300 is 12.5% of average load 0.329683 LDB: Average compute 0.012485 is 3.8% of average load 0.329683 LDB: TIME 84340.5 LOAD: AVG 0.329683 MAX 0.354353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84340.5 LOAD: AVG 0.329683 MAX 0.354353 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84340.5 LOAD: AVG 0.329683 MAX 0.348689 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84340.5 LDB: =============== DONE WITH MIGRATION ================ 84340.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47391500 -424.092 -34.9853 -288.555 -34.9853 -331.978 261.641 -288.555 261.641 -530.386 GPRESSURE: 47391500 -355.028 130.149 -29.8872 25.4754 -379.911 92.1943 -268.548 310.112 -530.979 PRESSAVG: 47391500 20.5296 -22.3034 -16.7159 -22.3034 -20.785 -8.80388 -16.7159 -8.80388 49.5358 GPRESSAVG: 47391500 19.5418 -20.9243 -16.6256 -19.8854 -20.1426 -9.60546 -17.5142 -7.44902 49.8771 TIMING: 47391500 CPU: 84339.9, 0.00979386/step Wall: 84339.9, 0.00979386/step, 7.09647 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47391500 1903.0794 10351.0080 6814.8711 86.9085 -81669.5988 767.7070 0.0000 0.0000 24494.4743 -37251.5505 311.2790 -61746.0248 -37064.3366 309.1676 -428.8187 -421.9725 351373.8295 16.4268 16.4255 PRESSURE: 47392000 -127.428 259.337 -98.4689 259.337 -102.257 -181.661 -98.4689 -181.661 -587.774 GPRESSURE: 47392000 -78.6295 98.6802 -84.7989 217.789 -231.757 -139.141 -105.469 -147.159 -479.744 PRESSAVG: 47392000 -64.7488 38.6876 -44.0812 38.6876 -5.76688 67.7071 -44.0812 67.7071 13.7301 GPRESSAVG: 47392000 -64.0647 38.9636 -44.6092 37.4476 -5.16494 66.807 -43.6101 66.9297 13.6934 TIMING: 47392000 CPU: 84344.8, 0.00971032/step Wall: 84344.8, 0.00971032/step, 7.03459 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47392000 1915.7660 10502.5656 6855.9085 98.7483 -81604.5522 761.0995 0.0000 0.0000 24414.5120 -37055.9524 310.2628 -61470.4644 -36879.8099 309.9506 -272.4860 -263.3769 352131.6046 -18.9286 -18.5121 PRESSURE: 47392500 -481.359 -128.964 -190.26 -128.964 -47.2699 -175.558 -190.26 -175.558 -104.138 GPRESSURE: 47392500 -419.102 -209.147 -257.217 -105.806 28.595 -274.254 -80.1003 -58.5204 -152.362 PRESSAVG: 47392500 -52.5 -4.85555 -19.9443 -4.85555 41.52 -8.90094 -19.9443 -8.90094 -2.11639 GPRESSAVG: 47392500 -50.1492 -5.14764 -22.6133 -5.45484 41.0235 -7.62651 -19.0637 -8.50269 -2.83796 TIMING: 47392500 CPU: 84349.6, 0.00971605/step Wall: 84349.6, 0.00971605/step, 7.03739 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47392500 1912.1212 10425.7589 6866.0827 91.7272 -81468.3821 790.7027 0.0000 0.0000 24230.8920 -37151.0975 307.9293 -61381.9894 -36982.0790 309.3056 -210.9222 -180.9563 352830.0033 -4.3655 -3.9879 LDB: ============= START OF LOAD BALANCING ============== 84355.7 LDB: ============== END OF LOAD BALANCING =============== 84355.7 LDB: =============== DONE WITH MIGRATION ================ 84355.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84356.1 LDB: Largest compute 2612 load 0.042122 is 12.8% of average load 0.328417 LDB: Average compute 0.012387 is 3.8% of average load 0.328417 LDB: TIME 84356.1 LOAD: AVG 0.328417 MAX 0.352716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84356.1 LOAD: AVG 0.328417 MAX 0.352716 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84356.1 LOAD: AVG 0.328417 MAX 0.347122 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84356.1 LDB: =============== DONE WITH MIGRATION ================ 84356.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47393000 -604.324 3.19547 -310.998 3.19547 -238.708 -56.6222 -310.998 -56.6222 443.948 GPRESSURE: 47393000 -629.291 94.4648 -481.852 -238.327 -184.821 -27.6548 -383.454 -235.222 509.869 PRESSAVG: 47393000 16.6826 42.6332 -29.9644 42.6332 36.4545 47.9757 -29.9644 47.9757 16.7061 GPRESSAVG: 47393000 16.2843 43.1004 -31.8366 42.8863 36.9401 48.4458 -30.7449 45.1874 16.6085 TIMING: 47393000 CPU: 84354.5, 0.00972116/step Wall: 84354.5, 0.00972116/step, 7.03974 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47393000 1979.1833 10448.7822 6872.6030 90.8700 -81200.3728 554.3528 0.0000 0.0000 24371.3575 -36883.2240 309.7144 -61254.5815 -36704.6777 310.1249 -133.0280 -101.4141 352000.0432 23.2811 23.2776 PRESSURE: 47393500 -566.436 170.568 172.148 170.568 -185.035 -486.705 172.148 -486.705 36.803 GPRESSURE: 47393500 -553.229 225.917 84.4403 140.649 -125.002 -388.922 275.109 -484.896 23.8705 PRESSAVG: 47393500 -10.092 31.4792 -3.27301 31.4792 4.63661 22.0117 -3.27301 22.0117 -0.156677 GPRESSAVG: 47393500 -9.9174 34.5039 -1.78195 30.0421 4.78693 22.9054 -4.07336 23.4371 -0.679888 TIMING: 47393500 CPU: 84359.3, 0.00969496/step Wall: 84359.3, 0.00969496/step, 7.01942 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47393500 1895.9577 10394.5764 6890.1204 102.0767 -81687.4743 668.2878 0.0000 0.0000 24362.2121 -37374.2432 309.5982 -61736.4552 -37190.3623 310.3070 -238.2225 -218.1203 352015.3484 -1.8707 -1.9368 PRESSURE: 47394000 -123.318 -128.158 -195.824 -128.158 -880.187 -46.4511 -195.824 -46.4511 -738.586 GPRESSURE: 47394000 -153.3 -230.589 -184.806 151.393 -787.507 24.1183 -318.699 10.9814 -714.424 PRESSAVG: 47394000 -63.9293 31.2354 -33.684 31.2354 10.3871 32.5461 -33.684 32.5461 -6.27425 GPRESSAVG: 47394000 -62.124 29.4017 -34.1467 31.521 9.68386 32.1362 -34.3121 32.7995 -6.97512 TIMING: 47394000 CPU: 84364.2, 0.00968664/step Wall: 84364.2, 0.00968664/step, 7.01205 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47394000 1891.1898 10485.8692 6855.9325 81.6876 -81032.2226 431.8974 0.0000 0.0000 24337.4065 -36948.2395 309.2829 -61285.6461 -36774.4093 309.4337 -580.6970 -551.7432 352328.3742 -19.9388 -19.8051 PRESSURE: 47394500 424.554 114.283 226.166 114.283 222.864 -218.582 226.166 -218.582 242.345 GPRESSURE: 47394500 475.058 104.436 166.52 144.717 71.4854 -103.356 188.363 -333.21 384.531 PRESSAVG: 47394500 -20.5808 36.6108 58.8184 36.6108 40.4649 5.81606 58.8184 5.81606 10.8345 GPRESSAVG: 47394500 -20.5293 34.8523 58.6662 36.3809 40.3097 6.72022 59.2509 6.35067 12.9512 TIMING: 47394500 CPU: 84369, 0.00971991/step Wall: 84369, 0.00971991/step, 7.03479 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47394500 1858.6553 10431.2987 6932.4706 90.0995 -81475.9380 615.9137 0.0000 0.0000 24495.1817 -37052.3185 311.2880 -61547.5001 -36873.0134 310.7053 296.5878 310.3581 349892.8840 10.2395 10.9106 LDB: ============= START OF LOAD BALANCING ============== 84371.2 LDB: ============== END OF LOAD BALANCING =============== 84371.2 LDB: =============== DONE WITH MIGRATION ================ 84371.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84371.6 LDB: Largest compute 95 load 0.041255 is 12.5% of average load 0.329855 LDB: Average compute 0.012484 is 3.8% of average load 0.329855 LDB: TIME 84371.6 LOAD: AVG 0.329855 MAX 0.351808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84371.6 LOAD: AVG 0.329855 MAX 0.351808 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84371.6 LOAD: AVG 0.329855 MAX 0.349305 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84371.6 LDB: =============== DONE WITH MIGRATION ================ 84371.6 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 -485.195 110.904 23.7602 110.904 -266.506 281.167 23.7602 281.167 178.766 GPRESSURE: 47395000 -413.686 150.288 18.4739 46.9435 -192.643 336.328 -74.839 5.43028 100.015 PRESSAVG: 47395000 -13.1825 -14.2693 -50.2136 -14.2693 29.7782 30.0718 -50.2136 30.0718 25.6388 GPRESSAVG: 47395000 -12.9798 -14.6627 -49.5105 -13.6462 31.6784 28.9371 -51.9531 31.4779 26.9803 TIMING: 47395000 CPU: 84374, 0.0099609/step Wall: 84374, 0.0099609/step, 7.20782 hours remaining, 3952.000000 MB of memory 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 1857.7750 10391.1197 6886.0038 78.6186 -81460.0972 584.5264 0.0000 0.0000 24413.6106 -37248.4431 310.2513 -61662.0537 -37073.4521 309.4923 -190.9785 -168.7712 350088.5369 14.0782 15.2263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47395000 PRESSURE: 47395500 -206.823 211.109 510.686 211.109 -37.1494 -1.96262 510.686 -1.96262 -254.662 GPRESSURE: 47395500 -217.733 227.571 533.366 228.963 168.56 39.3235 445.129 -21.3607 -411.51 PRESSAVG: 47395500 -25.9559 -0.0428488 25.0699 -0.0428487 24.3825 25.3258 25.0699 25.3258 -16.9732 GPRESSAVG: 47395500 -24.975 1.2485 24.2572 -1.36801 25.6852 26.9038 24.8746 24.9204 -18.1378 TIMING: 47395500 CPU: 84378.9, 0.0097162/step Wall: 84378.9, 0.0097162/step, 7.0294 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47395500 1926.9568 10358.8138 6898.9299 85.8714 -81906.5103 834.7090 0.0000 0.0000 24651.4238 -37149.8057 313.2735 -61801.2295 -36974.7769 309.2615 -166.2115 -153.5611 350377.3593 -6.1822 -5.8092 PRESSURE: 47396000 -205.458 -187.887 110.814 -187.887 174.658 197.458 110.814 197.458 253.72 GPRESSURE: 47396000 -170.055 -287.937 153.989 -205.268 416.159 119.167 -16.4218 171.85 50.5556 PRESSAVG: 47396000 2.8908 -0.959778 19.9968 -0.959778 -27.7248 22.8547 19.9968 22.8547 2.75757 GPRESSAVG: 47396000 0.376597 -3.48942 19.5566 -0.0832644 -28.1136 20.9721 21.3135 21.9361 2.99977 TIMING: 47396000 CPU: 84383.7, 0.00968381/step Wall: 84383.7, 0.00968381/step, 7.00462 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47396000 1920.5667 10406.4313 6882.6048 100.1779 -81333.1886 606.1052 0.0000 0.0000 24521.7973 -36895.5054 311.6262 -61417.3027 -36715.7212 310.5777 74.3067 98.8865 351451.5086 -7.3588 -8.2458 LDB: ============= START OF LOAD BALANCING ============== 84386.9 LDB: ============== END OF LOAD BALANCING =============== 84386.9 LDB: =============== DONE WITH MIGRATION ================ 84386.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84387.2 LDB: Largest compute 2612 load 0.041791 is 12.7% of average load 0.329615 LDB: Average compute 0.012435 is 3.8% of average load 0.329615 LDB: TIME 84387.2 LOAD: AVG 0.329615 MAX 0.354557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84387.3 LOAD: AVG 0.329615 MAX 0.354557 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84387.3 LOAD: AVG 0.329615 MAX 0.349059 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84387.3 LDB: =============== DONE WITH MIGRATION ================ 84387.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47396500 -99.1084 162.808 -131.203 162.808 417.522 24.7626 -131.203 24.7626 399.654 GPRESSURE: 47396500 -34.8706 290.985 55.0611 148.503 347.869 69.3559 -181.124 26.0164 468.918 PRESSAVG: 47396500 6.99103 25.4276 51.0945 25.4276 0.55037 38.9842 51.0945 38.9842 10.8125 GPRESSAVG: 47396500 6.64396 26.2383 50.8812 25.8781 -0.0963733 39.4146 53.1616 40.067 10.7505 TIMING: 47396500 CPU: 84388.5, 0.0096858/step Wall: 84388.5, 0.0096858/step, 7.00471 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47396500 1885.8480 10373.4271 6874.9381 86.0795 -81333.4841 680.6805 0.0000 0.0000 24317.8352 -37114.6757 309.0342 -61432.5109 -36942.9388 310.2906 239.3559 260.6388 349698.2912 6.1180 5.7660 PRESSURE: 47397000 513.415 291.348 -203.381 291.348 127.122 -143.227 -203.381 -143.227 403.514 GPRESSURE: 47397000 555.613 220.417 -59.4444 150.567 92.7093 -301.43 -69.9535 -214.471 460.144 PRESSAVG: 47397000 61.416 44.3903 22.4354 44.3903 -49.2286 -15.3302 22.4354 -15.3302 -8.702 GPRESSAVG: 47397000 62.2633 42.7069 23.4272 47.0766 -49.2164 -17.4293 22.9011 -15.5062 -8.36505 TIMING: 47397000 CPU: 84393.4, 0.00971067/step Wall: 84393.4, 0.00971068/step, 7.02136 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47397000 1936.5732 10375.1805 6907.6829 95.7767 -81497.4525 674.1126 0.0000 0.0000 24381.6858 -37126.4408 309.8456 -61508.1266 -36947.8996 310.6679 348.0168 369.4886 349851.3735 1.1618 1.5606 PRESSURE: 47397500 672.01 175.61 -88.9277 175.61 118.4 -175.97 -88.9277 -175.97 616.18 GPRESSURE: 47397500 697.421 -42.4598 -43.9141 95.6724 301.119 -113.275 -151.458 22.0414 487.068 PRESSAVG: 47397500 57.2042 13.2205 -50.742 13.2205 -46.4209 60.5731 -50.742 60.5731 -0.564541 GPRESSAVG: 47397500 58.6619 12.0866 -49.9185 11.6105 -46.9071 60.3947 -50.9627 61.1872 -2.08696 TIMING: 47397500 CPU: 84398.2, 0.00969011/step Wall: 84398.2, 0.00969011/step, 7.00514 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47397500 1958.0061 10502.7408 6857.3154 91.2142 -81394.2318 791.3474 0.0000 0.0000 24386.4437 -36807.1642 309.9061 -61193.6079 -36629.0062 310.9844 468.8634 495.2025 351224.4284 3.4063 3.2226 LDB: ============= START OF LOAD BALANCING ============== 84402.4 LDB: ============== END OF LOAD BALANCING =============== 84402.4 LDB: =============== DONE WITH MIGRATION ================ 84402.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84402.8 LDB: Largest compute 2925 load 0.042489 is 12.9% of average load 0.329367 LDB: Average compute 0.012446 is 3.8% of average load 0.329367 LDB: TIME 84402.8 LOAD: AVG 0.329367 MAX 0.37109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84402.8 LOAD: AVG 0.329367 MAX 0.37109 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84402.8 LOAD: AVG 0.329367 MAX 0.34798 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84402.8 LDB: =============== DONE WITH MIGRATION ================ 84402.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47398000 -239.888 -64.1455 272.429 -64.1455 -464.131 324.307 272.429 324.307 -426.389 GPRESSURE: 47398000 -275.58 -37.7715 222.068 -33.5639 -453.958 348.925 253.006 363.12 -328.635 PRESSAVG: 47398000 -1.94303 -37.2984 -67.6306 -37.2984 24.8133 6.99895 -67.6306 6.99895 4.67776 GPRESSAVG: 47398000 0.356815 -36.037 -66.7388 -36.0877 23.7225 8.01816 -68.1025 6.55305 6.24128 TIMING: 47398000 CPU: 84403.1, 0.00972231/step Wall: 84403.1, 0.00972231/step, 7.02707 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47398000 1964.6807 10425.3103 6941.1170 96.0483 -81124.3633 439.2438 0.0000 0.0000 24400.6244 -36857.3388 310.0863 -61257.9632 -36690.9583 311.5655 -376.8025 -352.7244 351994.4018 9.1827 10.1069 PRESSURE: 47398500 44.7769 -105.953 37.4048 -105.953 214.707 -57.8792 37.4048 -57.8792 147.735 GPRESSURE: 47398500 179.592 20.265 -115.78 -46.9222 229.332 70.6494 10.4918 -27.2808 87.5122 PRESSAVG: 47398500 -9.25322 14.0838 -19.3568 14.0838 -33.1889 36.7716 -19.3568 36.7716 -8.90606 GPRESSAVG: 47398500 -8.79018 12.8718 -18.8238 13.0233 -36.1364 37.8699 -17.4594 35.0493 -8.29149 TIMING: 47398500 CPU: 84408, 0.00969825/step Wall: 84408, 0.00969825/step, 7.00833 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47398500 1869.2919 10282.6201 6896.9771 80.1372 -81342.5778 821.6324 0.0000 0.0000 24227.0079 -37164.9112 307.8800 -61391.9191 -36985.3801 309.9401 135.7396 165.4787 352648.2839 -17.1160 -17.7394 PRESSURE: 47399000 -270.854 -93.741 -119.801 -93.741 -270.652 226.745 -119.801 226.745 -659.952 GPRESSURE: 47399000 -211.351 -104.366 -68.3961 -187.983 -271.113 173.702 -145.124 66.8441 -641.503 PRESSAVG: 47399000 -15.5891 33.7203 -57.7739 33.7203 -14.7386 34.2653 -57.7739 34.2653 -7.09702 GPRESSAVG: 47399000 -15.0568 34.3556 -56.69 33.9794 -14.3855 33.0187 -58.2833 32.7294 -8.95737 TIMING: 47399000 CPU: 84412.8, 0.00967621/step Wall: 84412.8, 0.00967621/step, 6.99106 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47399000 2003.5426 10379.0157 6895.2853 90.8548 -81271.3391 546.6266 0.0000 0.0000 24263.6181 -37092.3960 308.3452 -61356.0141 -36922.9861 308.5058 -400.4858 -374.6557 351201.6187 -12.4749 -12.7999 LDB: ============= START OF LOAD BALANCING ============== 84417.9 LDB: ============== END OF LOAD BALANCING =============== 84417.9 LDB: =============== DONE WITH MIGRATION ================ 84417.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84418.2 LDB: Largest compute 2528 load 0.043603 is 13.2% of average load 0.329793 LDB: Average compute 0.012472 is 3.8% of average load 0.329793 LDB: TIME 84418.3 LOAD: AVG 0.329793 MAX 0.354012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84418.3 LOAD: AVG 0.329793 MAX 0.354012 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84418.3 LOAD: AVG 0.329793 MAX 0.348581 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84418.3 LDB: =============== DONE WITH MIGRATION ================ 84418.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47399500 212.752 184.593 101.04 184.593 -67.8553 11.4641 101.04 11.4641 412.032 GPRESSURE: 47399500 164.649 63.1239 -5.7817 59.1732 -23.9471 40.27 160.987 -4.73116 479.27 PRESSAVG: 47399500 -15.4065 -28.3549 -96.6445 -28.3549 -6.41048 -5.99513 -96.6445 -5.99513 4.88106 GPRESSAVG: 47399500 -16.1827 -28.4581 -98.1334 -28.2316 -7.34916 -7.03795 -96.6263 -4.18213 5.33946 TIMING: 47399500 CPU: 84417.6, 0.00962837/step Wall: 84417.6, 0.00962837/step, 6.95516 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47399500 1893.4781 10408.2957 6918.2076 88.1910 -80925.3970 341.3387 0.0000 0.0000 24414.9792 -36860.9066 310.2687 -61275.8858 -36688.4842 309.8022 185.6427 206.6573 350358.5178 -5.6453 -6.0641 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 -73.0501 -15.0261 12.9279 -15.0261 -202.588 -84.5519 12.9279 -84.5519 6.16697 GPRESSURE: 47400000 48.9948 -189.711 -43.3978 -7.2642 -261.884 -46.3637 -30.1399 -20.9212 -68.5524 PRESSAVG: 47400000 42.5394 -28.5309 -110.913 -28.5309 -12.4377 9.9865 -110.913 9.9865 -9.38479 GPRESSAVG: 47400000 45.0516 -26.2084 -110.661 -28.2991 -13.4243 9.3914 -109.526 10.973 -10.1301 TIMING: 47400000 CPU: 84422.4, 0.00965733/step Wall: 84422.4, 0.00965733/step, 6.97474 hours remaining, 3952.000000 MB of memory 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 1902.3727 10347.6467 6949.0964 91.7501 -81321.3566 592.2903 0.0000 0.0000 24506.1587 -36932.0418 311.4275 -61438.2004 -36745.2954 310.8465 -89.8237 -93.8138 350498.5999 6.9056 7.1657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47400000 PRESSURE: 47400500 -197.829 89.9303 -234.999 89.9303 58.9025 58.0172 -234.999 58.0172 -381.387 GPRESSURE: 47400500 -142.186 39.0262 -360.756 197.085 66.8257 71.5243 -161.346 -55.9928 -400.488 PRESSAVG: 47400500 -17.4683 -20.6078 -81.595 -20.6078 82.1623 5.81057 -81.595 5.81057 -0.18497 GPRESSAVG: 47400500 -17.797 -22.4505 -82.3296 -18.6927 80.6021 7.03172 -82.3572 4.74303 -0.832669 TIMING: 47400500 CPU: 84427.3, 0.00972212/step Wall: 84427.3, 0.00972212/step, 7.02018 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47400500 1944.2024 10498.4751 6870.2030 90.9799 -81244.3043 570.8892 0.0000 0.0000 24400.8373 -36868.7172 310.0890 -61269.5545 -36688.9911 310.8320 -173.4378 -158.6162 351213.9492 21.5030 20.6575 LDB: ============= START OF LOAD BALANCING ============== 84433.4 LDB: ============== END OF LOAD BALANCING =============== 84433.4 LDB: =============== DONE WITH MIGRATION ================ 84433.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84433.8 LDB: Largest compute 2528 load 0.044588 is 13.5% of average load 0.329223 LDB: Average compute 0.012439 is 3.8% of average load 0.329223 LDB: TIME 84433.8 LOAD: AVG 0.329223 MAX 0.354336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84433.8 LOAD: AVG 0.329223 MAX 0.354336 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84433.8 LOAD: AVG 0.329223 MAX 0.348621 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84433.8 LDB: =============== DONE WITH MIGRATION ================ 84433.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47401000 323.894 -50.6918 98.7533 -50.6918 232.6 -258.022 98.7533 -258.022 -83.3058 GPRESSURE: 47401000 405.438 32.807 174.353 -6.09047 132.407 -72.4003 194.36 21.0886 -10.1643 PRESSAVG: 47401000 -70.0833 -12.6151 -2.59961 -12.6151 73.4558 8.38932 -2.59961 8.38932 5.19694 GPRESSAVG: 47401000 -69.9304 -12.7611 -2.83976 -12.6017 72.305 6.1963 -3.98081 7.00241 2.79772 TIMING: 47401000 CPU: 84432.2, 0.00977734/step Wall: 84432.2, 0.00977734/step, 7.0587 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47401000 1861.7044 10353.1410 6942.6007 87.6277 -81650.8735 900.2574 0.0000 0.0000 24609.5888 -36895.9534 312.7419 -61505.5423 -36712.0822 310.6834 157.7294 175.8933 350789.7258 2.8565 1.7241 PRESSURE: 47401500 515.976 281.054 69.8331 281.054 -191.162 -364.513 69.8331 -364.513 96.7316 GPRESSURE: 47401500 651.532 52.3164 131.833 276.627 -220.89 -279.304 240.158 -467.161 80.3277 PRESSAVG: 47401500 -9.07457 15.6042 -40.5284 15.6042 -22.416 -13.9812 -40.5284 -13.9812 -15.707 GPRESSAVG: 47401500 -10.3406 16.7472 -37.5613 16.0879 -23.0691 -13.6373 -42.9304 -12.6753 -15.6016 TIMING: 47401500 CPU: 84437.1, 0.00973425/step Wall: 84437.1, 0.00973425/step, 7.02623 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47401500 1953.5514 10420.0534 6960.2448 91.5039 -81135.1144 483.4666 0.0000 0.0000 24494.5951 -36731.6992 311.2805 -61226.2943 -36527.6426 311.4575 140.5152 170.3233 351137.9524 -15.7325 -16.3371 PRESSURE: 47402000 -94.9153 376.558 -277.435 376.558 483.661 129.411 -277.435 129.411 842.532 GPRESSURE: 47402000 80.1732 172.455 -301.705 180.153 494.23 118.554 -339.676 306.942 744.518 PRESSAVG: 47402000 16.964 17.5158 45.8476 17.5158 -60.2969 -12.1355 45.8476 -12.1355 0.564656 GPRESSAVG: 47402000 17.1985 17.996 45.2819 16.1909 -58.0876 -13.5297 46.2818 -14.0253 -0.851341 TIMING: 47402000 CPU: 84441.9, 0.00976663/step Wall: 84441.9, 0.00976663/step, 7.04825 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47402000 1882.1344 10455.7029 6882.6275 93.8374 -81373.8368 782.7056 0.0000 0.0000 24352.8685 -36923.9603 309.4794 -61276.8289 -36749.7565 311.3148 410.4260 439.6405 350714.8557 -14.2561 -13.9135 PRESSURE: 47402500 314.81 -52.5799 -374.235 -52.5799 -235.51 -39.617 -374.235 -39.617 151.981 GPRESSURE: 47402500 350.07 -141.236 -203.422 41.4493 -220.138 -17.667 -254.728 59.257 173.909 PRESSAVG: 47402500 20.1712 4.15601 -5.58799 4.15601 -11.292 -12.5652 -5.58799 -12.5652 -7.84214 GPRESSAVG: 47402500 20.1098 5.49852 -5.88598 4.33166 -11.8608 -12.786 -4.31543 -13.26 -8.43809 TIMING: 47402500 CPU: 84446.8, 0.00966002/step Wall: 84446.8, 0.00966002/step, 6.96997 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47402500 1888.2268 10337.4889 6901.4370 90.6826 -81457.2861 777.3986 0.0000 0.0000 24325.9959 -37136.0562 309.1379 -61462.0521 -36960.2386 310.3702 77.0939 101.2804 351273.7748 0.3457 -0.0630 LDB: ============= START OF LOAD BALANCING ============== 84449 LDB: ============== END OF LOAD BALANCING =============== 84449 LDB: =============== DONE WITH MIGRATION ================ 84449 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84449.3 LDB: Largest compute 132 load 0.046234 is 14.0% of average load 0.330075 LDB: Average compute 0.012408 is 3.8% of average load 0.330075 LDB: TIME 84449.4 LOAD: AVG 0.330075 MAX 0.353263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84449.4 LOAD: AVG 0.330075 MAX 0.353263 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84449.4 LOAD: AVG 0.330075 MAX 0.349637 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84449.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84449.4 PRESSURE: 47403000 -94.4023 -316.287 60.0523 -316.287 33.8212 313.958 60.0523 313.958 -212.9 GPRESSURE: 47403000 -33.4675 -91.8773 -42.4635 -315.18 -162.255 151.842 48.7046 311.482 -58.9955 PRESSAVG: 47403000 8.20796 -24.5686 28.6022 -24.5686 13.5927 5.24055 28.6022 5.24055 20.8809 GPRESSAVG: 47403000 8.59111 -24.7356 30.1511 -21.9411 12.614 4.94664 25.7802 5.67871 19.7145 TIMING: 47403000 CPU: 84451.6, 0.00974515/step Wall: 84451.6, 0.00974515/step, 7.03004 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47403000 1814.3430 10369.2788 6934.3170 104.1171 -81280.3935 657.7800 0.0000 0.0000 24355.9402 -37044.6174 309.5185 -61400.5576 -36865.6242 310.0800 -91.1604 -84.9058 351955.3437 14.2272 13.6399 PRESSURE: 47403500 -661.41 -129.835 52.1005 -129.835 -192.4 77.0986 52.1005 77.0986 -25.5117 GPRESSURE: 47403500 -535.423 -120.328 104.154 -47.404 -238.377 89.7825 3.07538 -90.8726 -44.4196 PRESSAVG: 47403500 -6.87567 -26.8629 8.09587 -26.8629 21.3181 -10.4004 8.09587 -10.4004 10.7235 GPRESSAVG: 47403500 -6.82304 -26.6536 8.73874 -28.239 22.3854 -10.1715 10.1967 -11.2032 10.472 TIMING: 47403500 CPU: 84456.5, 0.00969818/step Wall: 84456.5, 0.00969818/step, 6.99481 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47403500 1869.6610 10324.4917 6923.8294 84.0190 -81562.7973 671.4014 0.0000 0.0000 24476.8943 -37212.5005 311.0556 -61689.3948 -37039.5327 310.0579 -293.1073 -272.7399 350527.5962 8.3887 8.6781 PRESSURE: 47404000 -26.5661 244.021 -131.551 244.021 301.447 366.837 -131.551 366.837 -70.3911 GPRESSURE: 47404000 41.4763 136.705 -172.272 213.51 205.142 427.669 -265.94 521.922 74.1992 PRESSAVG: 47404000 -23.664 15.9404 -60.5578 15.9404 40.0667 -37.7251 -60.5578 -37.7251 0.0627464 GPRESSAVG: 47404000 -21.8826 15.8893 -61.3026 14.8778 40.1957 -38.2717 -58.6603 -35.5841 -0.161424 TIMING: 47404000 CPU: 84461.3, 0.00971791/step Wall: 84461.3, 0.00971791/step, 7.0077 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47404000 1921.5601 10411.9771 6867.2327 94.2033 -81549.0256 885.0183 0.0000 0.0000 24375.0518 -36993.9824 309.7613 -61369.0342 -36816.1376 309.7748 68.1634 106.9391 351860.4151 5.4885 6.0506 LDB: ============= START OF LOAD BALANCING ============== 84464.5 LDB: ============== END OF LOAD BALANCING =============== 84464.5 LDB: =============== DONE WITH MIGRATION ================ 84464.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84464.9 LDB: Largest compute 2528 load 0.045528 is 13.8% of average load 0.329228 LDB: Average compute 0.012402 is 3.8% of average load 0.329228 LDB: TIME 84464.9 LOAD: AVG 0.329228 MAX 0.358417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84464.9 LOAD: AVG 0.329228 MAX 0.358417 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84464.9 LOAD: AVG 0.329228 MAX 0.348755 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84464.9 LDB: =============== DONE WITH MIGRATION ================ 84464.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47404500 -186.957 -156.443 101.524 -156.443 390.878 125.505 101.524 125.505 531.844 GPRESSURE: 47404500 -135.653 -184.454 147.96 -171.654 430.716 -91.3714 -117.397 223.384 384.079 PRESSAVG: 47404500 -79.8344 -8.27434 -80.3156 -8.27434 18.9138 71.0293 -80.3156 71.0293 -26.0847 GPRESSAVG: 47404500 -81.4742 -9.57054 -80.9016 -9.57071 20.5869 72.2847 -81.4321 70.7338 -26.9478 TIMING: 47404500 CPU: 84466.2, 0.00969078/step Wall: 84466.2, 0.00969078/step, 6.98678 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47404500 1916.2174 10509.4130 6892.6160 87.9921 -81472.0512 703.8608 0.0000 0.0000 24488.5660 -36873.3858 311.2039 -61361.9518 -36703.0901 310.2681 245.2548 226.3807 351406.4327 -29.0018 -29.2784 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 183.361 100.808 -283.244 100.808 -398.836 44.23 -283.244 44.23 -155.927 GPRESSURE: 47405000 153.433 213.128 -422.653 72.2577 -271.005 214.376 -111.903 -90.8859 -213.54 PRESSAVG: 47405000 -42.0883 -21.1594 21.5551 -21.1594 23.3788 37.4412 21.5551 37.4412 -14.2813 GPRESSAVG: 47405000 -41.875 -20.9031 20.0077 -22.1573 22.8042 37.3895 21.6663 39.1532 -14.2774 TIMING: 47405000 CPU: 84471.1, 0.00972721/step Wall: 84471.1, 0.00972721/step, 7.0117 hours remaining, 3952.000000 MB of memory 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 1894.4997 10485.5648 6834.1632 85.2808 -81217.7879 655.3519 0.0000 0.0000 24482.8506 -36780.0769 311.1313 -61262.9275 -36590.1414 310.9782 -123.8008 -110.3707 352505.3124 -10.9970 -11.1161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47405000 PRESSURE: 47405500 575.084 -112.067 215.521 -112.067 523.125 -79.3014 215.521 -79.3014 164.75 GPRESSURE: 47405500 551.556 -224.143 175.851 -39.7329 451.261 35.8883 131.673 168.638 337.596 PRESSAVG: 47405500 -27.9687 -7.70756 66.4636 -7.70756 32.4514 18.3165 66.4636 18.3165 -18.1599 GPRESSAVG: 47405500 -27.7039 -7.7118 67.236 -6.98817 32.5581 18.1456 67.7126 17.7775 -17.4063 TIMING: 47405500 CPU: 84475.9, 0.00968801/step Wall: 84475.9, 0.00968801/step, 6.9821 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47405500 1881.5383 10394.7358 6884.0582 82.5078 -81458.4973 723.9441 0.0000 0.0000 24568.9242 -36922.7887 312.2251 -61491.7130 -36745.9223 310.6110 420.9867 446.8044 350275.9625 -4.5591 -4.1840 LDB: ============= START OF LOAD BALANCING ============== 84480 LDB: ============== END OF LOAD BALANCING =============== 84480 LDB: =============== DONE WITH MIGRATION ================ 84480 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84480.4 LDB: Largest compute 132 load 0.043113 is 13.0% of average load 0.332298 LDB: Average compute 0.012482 is 3.8% of average load 0.332298 LDB: TIME 84480.4 LOAD: AVG 0.332298 MAX 0.361907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84480.4 LOAD: AVG 0.332298 MAX 0.361907 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84480.4 LOAD: AVG 0.332298 MAX 0.351856 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84480.4 LDB: =============== DONE WITH MIGRATION ================ 84480.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47406000 287.129 229.555 147.809 229.555 192.177 -6.34308 147.809 -6.34308 621.111 GPRESSURE: 47406000 334.591 255.213 66.9582 338.656 186.915 -134.365 29.315 43.0158 617.819 PRESSAVG: 47406000 -14.7551 -13.6408 6.29221 -13.6408 2.22911 92.332 6.29221 92.332 9.226 GPRESSAVG: 47406000 -15.3787 -14.1963 8.48579 -12.734 2.42819 93.098 6.92259 95.4536 9.04542 TIMING: 47406000 CPU: 84480.8, 0.00974477/step Wall: 84480.8, 0.00974477/step, 7.02165 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47406000 1848.6908 10439.0312 6882.3320 91.5414 -81198.2132 635.3321 0.0000 0.0000 24402.9956 -36898.2902 310.1164 -61301.2858 -36724.0716 310.6794 366.8054 379.7748 350123.1416 -1.1000 -1.3017 PRESSURE: 47406500 -44.5085 -81.9404 -130.378 -81.9404 387.69 -207.458 -130.378 -207.458 -381.222 GPRESSURE: 47406500 -55.7965 38.8283 32.6825 -154.176 389.471 -268.464 -94.5773 -137.495 -289.944 PRESSAVG: 47406500 39.3851 12.91 -3.24986 12.91 1.35813 43.4488 -3.24986 43.4488 -0.624594 GPRESSAVG: 47406500 39.2149 14.5842 -3.71622 13.2584 2.08342 42.8324 -4.23076 43.0796 -1.04527 TIMING: 47406500 CPU: 84485.6, 0.00969033/step Wall: 84485.6, 0.00969033/step, 6.98108 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47406500 1934.1480 10406.8659 6876.9282 91.8761 -81263.7008 459.4565 0.0000 0.0000 24489.5084 -37004.9177 311.2159 -61494.4261 -36826.9597 310.1829 -12.6800 14.5770 349501.4867 13.3729 13.4177 PRESSURE: 47407000 684.981 -39.609 131.457 -39.609 235.11 120.811 131.457 120.811 640.825 GPRESSURE: 47407000 622.18 -32.5402 -22.5682 -135.1 325.728 51.9406 27.3736 279.062 675.564 PRESSAVG: 47407000 -56.9471 13.754 -37.8268 13.754 61.3505 -8.76148 -37.8268 -8.76148 -11.8187 GPRESSAVG: 47407000 -57.1379 12.5952 -37.0734 11.6799 61.0034 -9.13176 -38.616 -11.0355 -10.7703 TIMING: 47407000 CPU: 84490.5, 0.00977282/step Wall: 84490.5, 0.00977282/step, 7.03915 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47407000 1869.6991 10534.6979 6916.3687 94.7489 -81998.5558 1161.1908 0.0000 0.0000 24677.8677 -36743.9827 313.6096 -61421.8504 -36569.8473 311.5227 520.3055 541.1576 350541.0540 -2.4718 -2.3016 LDB: ============= START OF LOAD BALANCING ============== 84495.6 LDB: ============== END OF LOAD BALANCING =============== 84495.6 LDB: =============== DONE WITH MIGRATION ================ 84495.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84496 LDB: Largest compute 2620 load 0.041382 is 12.6% of average load 0.329585 LDB: Average compute 0.012441 is 3.8% of average load 0.329585 LDB: TIME 84496 LOAD: AVG 0.329585 MAX 0.354702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84496 LOAD: AVG 0.329585 MAX 0.354702 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84496 LOAD: AVG 0.329585 MAX 0.34853 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84496 LDB: =============== DONE WITH MIGRATION ================ 84496 Info: useSync: 1 useProxySync: 0 PRESSURE: 47407500 124.642 -243.734 -331.972 -243.734 -298.798 -121.903 -331.972 -121.903 84.4242 GPRESSURE: 47407500 161.788 -368.475 -407.47 -414.493 -372.153 -91.194 -402.285 -168.84 225.709 PRESSAVG: 47407500 -62.8723 -19.9988 -39.6601 -19.9988 11.9449 -27.4039 -39.6601 -27.4039 -14.4088 GPRESSAVG: 47407500 -63.1913 -18.0364 -40.6569 -21.0668 11.0528 -27.1613 -38.0761 -27.2436 -15.0642 TIMING: 47407500 CPU: 84495.4, 0.00972178/step Wall: 84495.4, 0.00972178/step, 7.00103 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47407500 1883.2663 10410.1042 6916.3527 96.9571 -81445.1197 675.1398 0.0000 0.0000 24673.1747 -36790.1248 313.5499 -61463.2995 -36601.8513 312.0269 -29.9104 5.1146 351458.4427 -21.7787 -22.4009 PRESSURE: 47408000 -563.722 56.3918 158.579 56.3918 -143.788 -194.367 158.579 -194.367 -21.3433 GPRESSURE: 47408000 -495.487 49.1086 50.3637 58.1687 -306.551 -199.232 187.982 -98.7544 130.262 PRESSAVG: 47408000 -4.13793 -3.34448 25.4234 -3.34448 -19.9605 -99.0353 25.4234 -99.0353 13.2668 GPRESSAVG: 47408000 -2.92924 -2.90015 28.2714 -2.79373 -21.7694 -100.244 23.1279 -94.8964 13.353 TIMING: 47408000 CPU: 84500.2, 0.00972493/step Wall: 84500.2, 0.00972493/step, 7.00195 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47408000 1903.3914 10419.2800 6922.2017 88.9484 -81704.8818 650.3838 0.0000 0.0000 24655.3323 -37065.3442 313.3232 -61720.6765 -36886.4170 311.3720 -242.9511 -223.9255 351299.5469 -3.6106 -3.7819 PRESSURE: 47408500 -92.7546 123.917 236.01 123.917 -167.676 167.05 236.01 167.05 -84.5019 GPRESSURE: 47408500 -39.4948 -25.5961 147.601 84.2367 -223.147 -13.5979 294.419 208.498 23.0701 PRESSAVG: 47408500 10.8864 -39.1093 32.0695 -39.1093 39.8717 -73.7017 32.0695 -73.7017 11.4431 GPRESSAVG: 47408500 11.2585 -40.4193 32.0369 -39.0784 38.6139 -73.2657 33.9378 -76.8701 11.5132 TIMING: 47408500 CPU: 84505.1, 0.00965647/step Wall: 84505.1, 0.00965646/step, 6.95131 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47408500 1914.1218 10417.7108 6911.3157 79.1982 -81473.0613 600.6500 0.0000 0.0000 24450.1168 -37099.9479 310.7153 -61550.0647 -36922.5445 311.1415 -114.9776 -79.8572 350759.8315 20.7337 20.4619 LDB: ============= START OF LOAD BALANCING ============== 84511.1 LDB: ============== END OF LOAD BALANCING =============== 84511.1 LDB: =============== DONE WITH MIGRATION ================ 84511.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84511.5 LDB: Largest compute 132 load 0.043262 is 13.1% of average load 0.330292 LDB: Average compute 0.012478 is 3.8% of average load 0.330292 LDB: TIME 84511.5 LOAD: AVG 0.330292 MAX 0.359769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84511.5 LOAD: AVG 0.330292 MAX 0.359769 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84511.5 LOAD: AVG 0.330292 MAX 0.349194 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84511.5 LDB: =============== DONE WITH MIGRATION ================ 84511.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47409000 -131.276 -20.1184 133.586 -20.1184 37.1854 -59.0603 133.586 -59.0603 -414.139 GPRESSURE: 47409000 77.9339 -61.5192 102.644 12.7093 -8.31912 -44.5489 231.717 -126.158 -494.961 PRESSAVG: 47409000 -81.739 -12.4102 5.08729 -12.4102 -1.69917 -0.158358 5.08729 -0.158358 2.71744 GPRESSAVG: 47409000 -80.3699 -12.1724 6.1307 -14.7549 -0.520368 -0.676866 4.61991 -2.0084 1.18664 TIMING: 47409000 CPU: 84509.9, 0.00967959/step Wall: 84509.9, 0.00967959/step, 6.96661 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47409000 1900.1074 10364.4083 6970.8724 87.1519 -81498.9462 594.4889 0.0000 0.0000 24293.2691 -37288.6481 308.7220 -61581.9173 -37115.9709 309.6194 -169.4100 -141.7820 350616.6059 -26.9069 -26.5679 PRESSURE: 47409500 -80.1798 487.8 52.2951 487.8 155.559 -407.479 52.2951 -407.479 -551.755 GPRESSURE: 47409500 -55.8961 444.562 -56.1177 449.282 96.4512 -301.474 130.176 -510.236 -417.175 PRESSAVG: 47409500 -28.7395 21.0109 13.1262 21.0109 -14.5437 -7.13161 13.1262 -7.13161 12.1808 GPRESSAVG: 47409500 -29.4606 22.9507 13.9945 21.6461 -14.4458 -8.84141 13.9986 -5.94452 14.6982 TIMING: 47409500 CPU: 84514.7, 0.00961618/step Wall: 84514.7, 0.00961618/step, 6.91964 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47409500 1918.8290 10464.9493 6930.8356 108.5467 -81428.5759 675.9621 0.0000 0.0000 24383.5827 -36945.8705 309.8697 -61329.4532 -36775.3959 309.9018 -158.7921 -125.5399 351000.3532 -10.3675 -9.7360 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 382.931 160.557 23.887 160.557 561.162 -14.4071 23.887 -14.4071 779.727 GPRESSURE: 47410000 346.994 283.111 -73.7315 38.4854 589.806 8.93657 -47.3616 -54.6515 757.166 PRESSAVG: 47410000 -4.44958 12.6815 -61.8893 12.6815 23.7203 0.535197 -61.8893 0.535197 -21.6424 GPRESSAVG: 47410000 -4.62858 12.2983 -64.1979 13.4267 25.5442 -2.23588 -60.0834 1.9799 -21.9398 TIMING: 47410000 CPU: 84519.5, 0.00968088/step Wall: 84519.5, 0.00968088/step, 6.96486 hours remaining, 3952.000000 MB of memory 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 1855.6975 10269.5507 6906.9427 83.3752 -81612.4910 811.9041 0.0000 0.0000 24391.6927 -37293.3281 309.9728 -61685.0208 -37108.1564 310.4784 574.6068 564.6554 349753.3991 -0.7906 -0.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47410000 PRESSURE: 47410500 -276.656 -19.3481 -323.24 -19.3481 60.9396 30.9019 -323.24 30.9019 -88.8311 GPRESSURE: 47410500 -247.409 -242.778 -235.848 -80.6504 80.4085 61.1341 -323.985 15.3222 -128.622 PRESSAVG: 47410500 -44.6099 -42.6131 2.60359 -42.6131 59.6706 -94.0276 2.60359 -94.0276 -7.31793 GPRESSAVG: 47410500 -42.9814 -43.6425 2.37151 -42.4777 56.946 -93.7085 5.77793 -94.8718 -6.08282 TIMING: 47410500 CPU: 84524.4, 0.00970964/step Wall: 84524.4, 0.00970964/step, 6.9842 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47410500 1916.8554 10371.6937 6907.7290 87.5357 -81215.8920 505.8508 0.0000 0.0000 24217.9677 -37208.2597 307.7651 -61426.2274 -37030.4678 308.8192 -101.5157 -98.5406 350399.9081 2.5809 2.6273 LDB: ============= START OF LOAD BALANCING ============== 84526.6 LDB: ============== END OF LOAD BALANCING =============== 84526.6 LDB: =============== DONE WITH MIGRATION ================ 84526.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84527 LDB: Largest compute 132 load 0.044359 is 13.4% of average load 0.330870 LDB: Average compute 0.012490 is 3.8% of average load 0.330870 LDB: TIME 84527 LOAD: AVG 0.33087 MAX 0.356512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84527 LOAD: AVG 0.33087 MAX 0.356512 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84527 LOAD: AVG 0.33087 MAX 0.349807 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84527 LDB: =============== DONE WITH MIGRATION ================ 84527 Info: useSync: 1 useProxySync: 0 PRESSURE: 47411000 -67.4778 31.2074 231.109 31.2074 -126.827 -509.366 231.109 -509.366 145.369 GPRESSURE: 47411000 -41.9472 -86.4992 282.205 -114.589 -17.2388 -488.155 229.999 -659.516 79.9917 PRESSAVG: 47411000 -23.0891 3.62034 -30.0916 3.62034 -18.0926 10.8251 -30.0916 10.8251 -4.85037 GPRESSAVG: 47411000 -23.5818 3.77202 -29.4672 4.95041 -17.0934 11.69 -30.9011 11.2904 -4.53662 TIMING: 47411000 CPU: 84529.3, 0.00971522/step Wall: 84529.3, 0.00971522/step, 6.98686 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47411000 1910.5571 10485.3434 6927.3520 106.5810 -81135.5795 468.7760 0.0000 0.0000 24232.9632 -37004.0068 307.9556 -61236.9700 -36834.5899 309.5792 -16.3121 6.9352 351481.1358 -15.3440 -15.0706 PRESSURE: 47411500 -380.743 104.865 154.374 104.865 -360.356 87.1395 154.374 87.1395 219.844 GPRESSURE: 47411500 -319.523 -22.2067 182.369 -139.223 -306.285 -33.7753 32.9112 171.474 175.422 PRESSAVG: 47411500 17.5249 25.4462 7.79058 25.4462 34.8337 0.360989 7.79058 0.360989 6.99925 GPRESSAVG: 47411500 16.6207 25.9443 6.19349 25.657 35.0664 0.282055 8.07736 -0.432945 6.84584 TIMING: 47411500 CPU: 84534.1, 0.00965043/step Wall: 84534.1, 0.00965043/step, 6.93892 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47411500 1898.3280 10386.8227 6897.7044 83.6199 -81468.8862 784.5363 0.0000 0.0000 24267.1218 -37150.7531 308.3897 -61417.8749 -36984.2725 309.6182 -173.7516 -150.1287 351238.9953 19.7859 19.5110 PRESSURE: 47412000 118.269 -39.8297 -486.988 -39.8297 -14.5536 226.736 -486.988 226.736 173.478 GPRESSURE: 47412000 88.729 17.5675 -336.348 -158.959 43.1923 141.386 -415.357 186.207 224.828 PRESSAVG: 47412000 -8.57202 4.37798 71.4448 4.37798 -3.13806 43.2474 71.4448 43.2474 -2.92917 GPRESSAVG: 47412000 -8.86051 3.14999 72.6628 4.12324 -2.44236 43.4035 70.0036 42.9327 -3.06834 TIMING: 47412000 CPU: 84538.9, 0.0096637/step Wall: 84538.9, 0.0096637/step, 6.94713 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47412000 1855.1541 10286.1723 6898.1278 87.8654 -81292.0623 639.2781 0.0000 0.0000 24448.4214 -37077.0433 310.6937 -61525.4647 -36896.5433 308.9615 92.3980 118.9164 351459.6510 -4.8797 -4.7904 LDB: ============= START OF LOAD BALANCING ============== 84542.1 LDB: ============== END OF LOAD BALANCING =============== 84542.1 LDB: =============== DONE WITH MIGRATION ================ 84542.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84542.4 LDB: Largest compute 2528 load 0.047044 is 14.3% of average load 0.327954 LDB: Average compute 0.012428 is 3.8% of average load 0.327954 LDB: TIME 84542.5 LOAD: AVG 0.327954 MAX 0.361672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84542.5 LOAD: AVG 0.327954 MAX 0.361672 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84542.5 LOAD: AVG 0.327954 MAX 0.346262 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84542.5 LDB: =============== DONE WITH MIGRATION ================ 84542.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47412500 -81.369 437.517 160.122 437.517 292.279 188.794 160.122 188.794 128.171 GPRESSURE: 47412500 -113.804 421.325 103.589 307.023 374.287 214.742 85.9865 247.924 126.758 PRESSAVG: 47412500 -12.5404 11.7648 -23.893 11.7648 5.10517 -27.0067 -23.893 -27.0067 20.8101 GPRESSAVG: 47412500 -11.8949 11.664 -23.1769 14.1822 6.68853 -24.8097 -22.583 -28.5161 20.5803 TIMING: 47412500 CPU: 84543.8, 0.00971976/step Wall: 84543.8, 0.00971976/step, 6.98607 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47412500 1879.2010 10421.8815 6946.0918 81.0447 -81350.5397 635.9722 0.0000 0.0000 24361.4764 -37024.8722 309.5888 -61386.3485 -36842.9856 310.0197 113.0269 129.0804 351775.9404 4.4583 5.1247 PRESSURE: 47413000 64.8025 176.385 -95.8719 176.385 334.398 -241.103 -95.8719 -241.103 -140.573 GPRESSURE: 47413000 41.7996 29.0094 118.733 223.057 313.261 -196.611 -25.471 -49.4569 -114.003 PRESSAVG: 47413000 15.8584 5.7799 2.76401 5.7799 30.3593 -6.52943 2.76401 -6.52943 20.0921 GPRESSAVG: 47413000 15.2182 6.95558 2.59341 3.14239 31.0212 -6.15579 1.59528 -5.74794 20.3837 TIMING: 47413000 CPU: 84548.6, 0.00973917/step Wall: 84548.6, 0.00973917/step, 6.99868 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47413000 1904.3772 10443.6660 6918.0568 92.4455 -81466.4609 562.5661 0.0000 0.0000 24660.3006 -36885.0486 313.3863 -61545.3492 -36699.9338 311.0000 86.2093 80.3525 350374.3837 22.1033 22.2077 PRESSURE: 47413500 -78.9442 27.6108 -219.825 27.6108 -241.534 -65.0584 -219.825 -65.0584 127.092 GPRESSURE: 47413500 10.0958 25.2393 -272.053 33.3411 -311.549 -240.15 -14.668 -12.3988 78.5168 PRESSAVG: 47413500 4.278 -11.7767 33.6327 -11.7767 21.0308 -18.7776 33.6327 -18.7776 2.28347 GPRESSAVG: 47413500 3.46475 -11.6356 34.4791 -12.9303 20.992 -18.5412 33.1534 -18.4289 2.98007 TIMING: 47413500 CPU: 84553.5, 0.0096703/step Wall: 84553.5, 0.0096703/step, 6.94784 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47413500 1912.0458 10438.8820 6941.3791 99.3762 -81127.0935 399.8751 0.0000 0.0000 24337.0336 -36998.5017 309.2782 -61335.5353 -36817.5161 311.5898 -64.4619 -74.3123 351222.9993 9.1974 9.1456 LDB: ============= START OF LOAD BALANCING ============== 84557.6 LDB: ============== END OF LOAD BALANCING =============== 84557.6 LDB: =============== DONE WITH MIGRATION ================ 84557.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84558 LDB: Largest compute 2528 load 0.047246 is 14.3% of average load 0.330596 LDB: Average compute 0.012460 is 3.8% of average load 0.330596 LDB: TIME 84558 LOAD: AVG 0.330596 MAX 0.360225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84558 LOAD: AVG 0.330596 MAX 0.360225 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84558 LOAD: AVG 0.330596 MAX 0.35007 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84558 LDB: =============== DONE WITH MIGRATION ================ 84558 Info: useSync: 1 useProxySync: 0 PRESSURE: 47414000 -507.596 -79.5305 319.526 -79.5305 -730.14 -32.4479 319.526 -32.4479 -196.11 GPRESSURE: 47414000 -441.461 -103.512 316.162 -168.714 -597.371 -35.5265 144.86 226.231 -251.819 PRESSAVG: 47414000 -50.4094 -92.6503 -53.6084 -92.6503 36.5156 -51.993 -53.6084 -51.993 -1.3781 GPRESSAVG: 47414000 -51.7507 -94.1439 -54.4345 -90.6672 38.9209 -50.5415 -53.8242 -53.3327 -1.2759 TIMING: 47414000 CPU: 84558.4, 0.00978558/step Wall: 84558.4, 0.00978558/step, 7.02931 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47414000 1870.9351 10373.7425 6873.1432 90.7433 -81325.6122 500.4287 0.0000 0.0000 24505.8282 -37110.7911 311.4233 -61616.6193 -36927.0560 310.5652 -477.9486 -430.2169 350844.4404 -5.0906 -4.7019 PRESSURE: 47414500 127.254 -25.3775 -66.2228 -25.3775 196.107 196.918 -66.2228 196.918 -326.824 GPRESSURE: 47414500 -11.829 -191.441 -86.6151 -93.3859 448.492 143.188 -30.8289 215.913 -318.551 PRESSAVG: 47414500 -19.3756 -101.407 16.6025 -101.407 32.7304 -45.3737 16.6025 -45.3737 12.15 GPRESSAVG: 47414500 -20.4354 -102.108 16.1741 -100.569 33.337 -46.3693 15.926 -44.1399 13.564 TIMING: 47414500 CPU: 84563.2, 0.00970356/step Wall: 84563.2, 0.00970356/step, 6.96904 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47414500 1873.1372 10349.0154 6903.7311 97.6337 -81541.2246 679.7965 0.0000 0.0000 24374.1719 -37263.7387 309.7501 -61637.9106 -37095.6753 309.2303 -1.1541 39.3707 350061.2356 8.5016 8.8219 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 191.467 96.8033 -316.665 96.8033 89.2427 -252.412 -316.665 -252.412 -62.6912 GPRESSURE: 47415000 208.447 160.472 -319.95 -90.8214 189.862 -242.066 -421.564 -337.927 -148.506 PRESSAVG: 47415000 -97.1706 -32.1837 -36.5166 -32.1837 -19.9695 2.32335 -36.5166 2.32335 -17.8123 GPRESSAVG: 47415000 -96.6679 -29.9202 -35.3625 -31.999 -18.2035 0.557976 -37.0174 2.77599 -16.2788 TIMING: 47415000 CPU: 84568.2, 0.0098556/step Wall: 84568.2, 0.0098556/step, 7.07687 hours remaining, 3952.000000 MB of memory 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 1913.1826 10331.1912 6937.6572 93.5567 -81652.6123 823.8258 0.0000 0.0000 24435.8826 -37117.3161 310.5344 -61553.1987 -36936.0382 309.4924 72.6728 83.2676 350323.3916 -44.9841 -43.7167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47415000 LDB: ============= START OF LOAD BALANCING ============== 84573.3 LDB: ============== END OF LOAD BALANCING =============== 84573.3 LDB: =============== DONE WITH MIGRATION ================ 84573.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84573.7 LDB: Largest compute 2528 load 0.049659 is 15.1% of average load 0.328040 LDB: Average compute 0.012428 is 3.8% of average load 0.328040 LDB: TIME 84573.7 LOAD: AVG 0.32804 MAX 0.360928 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84573.7 LOAD: AVG 0.32804 MAX 0.360928 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84573.7 LOAD: AVG 0.32804 MAX 0.34698 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84573.7 LDB: =============== DONE WITH MIGRATION ================ 84573.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47415500 -716.473 -142.866 -149.585 -142.866 -389.905 -224.931 -149.585 -224.931 -364.986 GPRESSURE: 47415500 -603.82 -235.358 -203.703 -4.04088 -427.374 -186.495 -114.963 -327.699 -420.12 PRESSAVG: 47415500 13.7414 -14.6801 -2.0235 -14.6801 24.5864 -12.2885 -2.0235 -12.2885 -35.1522 GPRESSAVG: 47415500 16.0692 -13.1836 -2.3302 -15.8685 23.4885 -12.0441 -0.736308 -13.0825 -36.1433 TIMING: 47415500 CPU: 84573, 0.0097424/step Wall: 84573, 0.0097424/step, 6.99423 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47415500 1911.1266 10362.9037 6903.3648 102.6618 -81222.2985 565.5632 0.0000 0.0000 24326.6160 -37050.0625 309.1458 -61376.6785 -36875.1077 310.6688 -490.4545 -483.7716 352490.9699 1.0585 1.1381 PRESSURE: 47416000 -125.262 -115.313 -48.279 -115.313 -86.9544 -406.944 -48.279 -406.944 -190.841 GPRESSURE: 47416000 -59.6115 -116.25 -82.6755 -216.594 -223.822 -488.62 -50.0474 -285.488 -59.687 PRESSAVG: 47416000 -39.5852 -40.7933 5.78484 -40.7933 24.3914 -61.215 5.78484 -61.215 20.4864 GPRESSAVG: 47416000 -40.6015 -41.9917 5.06659 -39.0249 23.6987 -59.6318 5.62076 -61.3165 23.087 TIMING: 47416000 CPU: 84577.9, 0.00971954/step Wall: 84577.9, 0.00971954/step, 6.97647 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47416000 1919.1152 10446.9092 6944.0388 105.6474 -81552.2142 670.4808 0.0000 0.0000 24239.2952 -37226.7276 308.0361 -61466.0228 -37048.2581 309.9466 -134.3523 -114.3736 350174.6128 1.7642 2.0614 PRESSURE: 47416500 59.5421 -127.076 -117.161 -127.076 249.716 -71.3534 -117.161 -71.3534 39.7923 GPRESSURE: 47416500 155.585 -19.7179 -34.4293 -291.474 205.161 -2.31914 86.4669 10.9635 -23.4673 PRESSAVG: 47416500 -20.248 -14.8046 27.9521 -14.8046 -38.9376 -13.562 27.9521 -13.562 -14.7655 GPRESSAVG: 47416500 -19.0046 -13.2752 29.0023 -17.4248 -38.4172 -14.8448 29.9322 -12.6396 -14.3149 TIMING: 47416500 CPU: 84582.8, 0.00976954/step Wall: 84582.8, 0.00976954/step, 7.011 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47416500 1899.9386 10454.4062 6928.6408 97.7115 -81525.5856 599.3933 0.0000 0.0000 24601.9716 -36943.5236 312.6451 -61545.4952 -36764.0457 310.6773 116.3502 112.4260 348968.4036 -24.6504 -23.9122 LDB: ============= START OF LOAD BALANCING ============== 84588.8 LDB: ============== END OF LOAD BALANCING =============== 84588.8 LDB: =============== DONE WITH MIGRATION ================ 84588.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84589.2 LDB: Largest compute 2528 load 0.045619 is 13.8% of average load 0.330176 LDB: Average compute 0.012446 is 3.8% of average load 0.330176 LDB: TIME 84589.2 LOAD: AVG 0.330176 MAX 0.361355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84589.2 LOAD: AVG 0.330176 MAX 0.361355 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84589.2 LOAD: AVG 0.330176 MAX 0.349622 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84589.2 LDB: =============== DONE WITH MIGRATION ================ 84589.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47417000 -31.6451 36.3961 16.0413 36.3961 153.929 180.818 16.0413 180.818 592.994 GPRESSURE: 47417000 58.85 11.3054 51.8591 35.1829 213.406 110.259 133.599 106.086 543.421 PRESSAVG: 47417000 -20.2257 35.4406 -20.1003 35.4406 8.17932 -40.948 -20.1003 -40.948 -5.31867 GPRESSAVG: 47417000 -19.9061 35.178 -19.6627 37.318 7.34884 -40.1128 -19.9607 -41.48 -3.25592 TIMING: 47417000 CPU: 84587.6, 0.00971427/step Wall: 84587.6, 0.00971428/step, 6.96999 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47417000 1910.6312 10380.1687 6896.4357 88.2420 -81223.4075 564.9761 0.0000 0.0000 24416.8663 -36966.0875 310.2927 -61382.9538 -36792.4420 311.2793 238.4261 271.8925 351894.5021 -5.7884 -5.2711 PRESSURE: 47417500 -501.901 -12.2097 192.358 -12.2097 -412.661 51.2435 192.358 51.2435 -754.242 GPRESSURE: 47417500 -345.448 -159.841 150.938 -81.5239 -447.727 -58.8086 -49.0502 32.0872 -755.53 PRESSAVG: 47417500 31.7099 12.8585 7.05367 12.8585 -8.98823 -2.4656 7.05367 -2.4656 -5.06055 GPRESSAVG: 47417500 30.8595 15.6331 6.36931 11.758 -8.67063 -2.19616 5.61823 -0.0398936 -3.49334 TIMING: 47417500 CPU: 84592.4, 0.00964688/step Wall: 84592.4, 0.00964688/step, 6.92029 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47417500 1900.3914 10468.3191 6960.4497 80.6763 -81235.4578 604.6091 0.0000 0.0000 24343.5953 -36877.4169 309.3616 -61221.0122 -36697.7606 310.6915 -556.2678 -516.2350 351694.1650 5.8870 6.2318 PRESSURE: 47418000 77.0656 175.675 -253.171 175.675 -602.236 -281.224 -253.171 -281.224 88.1901 GPRESSURE: 47418000 109.344 1.12392 -204.875 139.771 -556.206 -89.849 -166.564 -262.935 86.81 PRESSAVG: 47418000 -25.7691 8.19552 1.87235 8.19552 -24.8385 -28.5349 1.87235 -28.5349 -32.5754 GPRESSAVG: 47418000 -26.6602 7.78412 0.872 9.12945 -24.2931 -28.4422 2.26273 -28.8488 -32.9661 TIMING: 47418000 CPU: 84597.3, 0.00974712/step Wall: 84597.3, 0.00974712/step, 6.99085 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47418000 1908.9208 10442.1803 6954.6000 94.4051 -81439.3818 625.0926 0.0000 0.0000 24224.6692 -37189.5137 307.8502 -61414.1830 -37001.9518 309.5927 -145.6602 -120.0174 351428.7228 -27.7277 -27.9732 PRESSURE: 47418500 -92.6817 261.191 -69.6039 261.191 149.25 -140.476 -69.6039 -140.476 -523.179 GPRESSURE: 47418500 -55.7107 221.294 -20.4063 107.083 131.514 -186.315 -116.636 -185.276 -463.589 PRESSAVG: 47418500 -6.69336 27.2553 -12.5859 27.2553 15.7859 -2.96223 -12.5859 -2.96223 18.6058 GPRESSAVG: 47418500 -4.91637 28.9608 -11.1408 27.3948 15.3754 -4.61599 -12.0445 -5.05914 17.6495 TIMING: 47418500 CPU: 84602.2, 0.00970289/step Wall: 84602.2, 0.00970289/step, 6.95778 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47418500 1901.6259 10375.2269 6887.3597 83.6593 -81508.9892 609.1088 0.0000 0.0000 24237.3002 -37414.7083 308.0108 -61652.0085 -37247.5871 308.9492 -155.5369 -129.2620 351432.8683 9.2328 9.3695 LDB: ============= START OF LOAD BALANCING ============== 84604.4 LDB: ============== END OF LOAD BALANCING =============== 84604.4 LDB: =============== DONE WITH MIGRATION ================ 84604.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84604.8 LDB: Largest compute 100 load 0.045718 is 13.9% of average load 0.328787 LDB: Average compute 0.012454 is 3.8% of average load 0.328787 LDB: TIME 84604.8 LOAD: AVG 0.328787 MAX 0.354459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84604.8 LOAD: AVG 0.328787 MAX 0.354459 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84604.8 LOAD: AVG 0.328787 MAX 0.348057 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84604.8 LDB: =============== DONE WITH MIGRATION ================ 84604.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47419000 -165.071 -146.097 -11.2162 -146.097 -156.477 125.224 -11.2162 125.224 -363.583 GPRESSURE: 47419000 -273.83 69.4687 32.7315 77.919 -171.815 9.82606 -38.3903 132.866 -190.865 PRESSAVG: 47419000 -11.0556 26.4612 28.6186 26.4612 9.17916 -26.4352 28.6186 -26.4352 8.53816 GPRESSAVG: 47419000 -11.6437 24.7427 28.3979 28.1578 10.6776 -25.7302 30.0241 -27.5484 9.10846 TIMING: 47419000 CPU: 84607, 0.00973196/step Wall: 84607, 0.00973196/step, 6.97728 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47419000 1943.7823 10314.1743 6929.8535 86.3922 -81822.5292 712.3903 0.0000 0.0000 24394.5097 -37441.4270 310.0086 -61835.9367 -37265.2905 308.6524 -228.3769 -212.1697 349871.0713 2.2206 2.7141 PRESSURE: 47419500 -6.0458 85.3947 154.731 85.3947 248.947 -190.424 154.731 -190.424 386.562 GPRESSURE: 47419500 54.6667 132.67 141.411 -68.8198 333.45 -165.924 73.1016 -55.3969 279.442 PRESSAVG: 47419500 -17.544 3.51716 -16.3038 3.51716 41.354 -29.1313 -16.3038 -29.1313 2.14146 GPRESSAVG: 47419500 -14.2772 6.88225 -15.7712 2.31947 41.4268 -29.7056 -16.6442 -29.1908 2.09025 TIMING: 47419500 CPU: 84611.9, 0.00970679/step Wall: 84611.9, 0.00970679/step, 6.95788 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47419500 1847.0778 10392.7248 6904.1306 107.8315 -81335.7184 551.8834 0.0000 0.0000 24323.0817 -37208.9887 309.1009 -61532.0703 -37027.2187 308.6765 209.8210 222.5195 350642.9456 8.6505 9.7466 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 351.3 -179.414 -179.164 -179.414 -220.106 233.497 -179.164 233.497 -358.467 GPRESSURE: 47420000 440.018 -15.4461 -249.466 -185.949 -134.95 319.849 -166.123 271.509 -495.876 PRESSAVG: 47420000 -58.563 6.02744 19.9214 6.02744 31.9621 -7.11603 19.9214 -7.11603 14.7803 GPRESSAVG: 47420000 -58.5362 5.22681 19.3384 5.59611 32.9721 -6.24923 19.1019 -7.57582 16.1461 TIMING: 47420000 CPU: 84616.8, 0.0097512/step Wall: 84616.8, 0.0097512/step, 6.98836 hours remaining, 3952.000000 MB of memory 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 1884.6429 10329.7584 6948.9171 92.3965 -81479.0708 768.9414 0.0000 0.0000 24303.7402 -37150.6743 308.8551 -61454.4145 -36968.6197 309.0828 -75.7578 -63.6027 350149.4109 -3.9402 -3.1393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47420000 LDB: ============= START OF LOAD BALANCING ============== 84619.9 LDB: ============== END OF LOAD BALANCING =============== 84619.9 LDB: =============== DONE WITH MIGRATION ================ 84619.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84620.3 LDB: Largest compute 132 load 0.047732 is 14.4% of average load 0.331210 LDB: Average compute 0.012471 is 3.8% of average load 0.331210 LDB: TIME 84620.3 LOAD: AVG 0.33121 MAX 0.360511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84620.3 LOAD: AVG 0.33121 MAX 0.360511 PROXIES: TOTAL 1071 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84620.3 LOAD: AVG 0.33121 MAX 0.350449 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84620.3 LDB: =============== DONE WITH MIGRATION ================ 84620.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47420500 -248.896 395.257 256.33 395.257 57.7244 -205.055 256.33 -205.055 -403.051 GPRESSURE: 47420500 -117.293 487.585 281.498 355.859 -79.6782 -199.895 45.779 -333.986 -375.184 PRESSAVG: 47420500 -2.5861 60.0075 11.6579 60.0075 -44.1643 -28.6448 11.6579 -28.6448 8.04676 GPRESSAVG: 47420500 -2.27074 57.2709 10.443 60.6443 -45.1287 -29.5536 11.6654 -27.8931 7.32798 TIMING: 47420500 CPU: 84621.6, 0.00968304/step Wall: 84621.6, 0.00968304/step, 6.93817 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47420500 1911.7303 10432.9450 6931.4820 90.7779 -81645.1882 790.9295 0.0000 0.0000 24467.9090 -37019.4145 310.9414 -61487.3236 -36840.2277 310.1464 -198.0741 -190.7184 351248.5983 -12.9012 -13.3572 PRESSURE: 47421000 -143.502 114.465 -496.218 114.465 -412.722 -35.1125 -496.218 -35.1125 248.735 GPRESSURE: 47421000 -57.9889 -48.7696 -354.652 -26.2576 -427.868 41.051 -359.654 157.207 187.48 PRESSAVG: 47421000 54.7047 10.2828 -55.7579 10.2828 -23.7625 -22.6699 -55.7579 -22.6699 14.6069 GPRESSAVG: 47421000 56.508 10.7093 -53.6131 11.6114 -24.3298 -21.7503 -53.9123 -23.132 14.9924 TIMING: 47421000 CPU: 84626.4, 0.00967526/step Wall: 84626.4, 0.00967526/step, 6.93125 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47421000 1894.3705 10476.0626 6915.4983 96.7668 -81473.7164 556.7835 0.0000 0.0000 24425.0600 -37109.1746 310.3968 -61534.2346 -36927.3300 310.2675 -102.4964 -99.4587 350405.7521 15.1830 15.7235 PRESSURE: 47421500 -12.9289 -305.155 -120.561 -305.155 216.342 -423.971 -120.561 -423.971 -282.579 GPRESSURE: 47421500 -36.7922 -307.45 -197.576 -129.039 179.084 -328.688 -18.2555 -486.329 -197.861 PRESSAVG: 47421500 20.0674 -5.4038 -53.5634 -5.4038 20.4225 -1.42913 -53.5634 -1.42913 -15.3788 GPRESSAVG: 47421500 19.8025 -5.53762 -51.5924 -5.449 21.2854 -3.72054 -54.2129 0.391243 -15.3779 TIMING: 47421500 CPU: 84631.3, 0.00965012/step Wall: 84631.3, 0.00965012/step, 6.9119 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47421500 1907.7553 10449.7792 6886.7676 96.0606 -81412.8835 614.7041 0.0000 0.0000 24349.1594 -37108.6573 309.4323 -61457.8166 -36927.0678 310.2967 -26.3887 -18.5229 350875.4644 8.3704 8.5700 LDB: ============= START OF LOAD BALANCING ============== 84635.4 LDB: ============== END OF LOAD BALANCING =============== 84635.4 LDB: =============== DONE WITH MIGRATION ================ 84635.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84635.8 LDB: Largest compute 132 load 0.043063 is 13.0% of average load 0.330008 LDB: Average compute 0.012476 is 3.8% of average load 0.330008 LDB: TIME 84635.8 LOAD: AVG 0.330008 MAX 0.354763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84635.8 LOAD: AVG 0.330008 MAX 0.354763 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84635.8 LOAD: AVG 0.330008 MAX 0.34956 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84635.8 LDB: =============== DONE WITH MIGRATION ================ 84635.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47422000 -700.466 259.206 -207.887 259.206 -390.893 151.934 -207.887 151.934 -159.697 GPRESSURE: 47422000 -435.393 214.126 -323.717 202.748 -613.197 157.144 -111.236 308.764 -152.584 PRESSAVG: 47422000 -46.0687 -9.22351 36.0758 -9.22351 27.9738 0.160041 36.0758 0.160041 50.5036 GPRESSAVG: 47422000 -46.142 -8.74745 36.6887 -10.757 27.8847 0.623056 35.8879 -1.08324 49.4859 TIMING: 47422000 CPU: 84636.1, 0.00968278/step Wall: 84636.1, 0.00968278/step, 6.93395 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47422000 2003.4140 10499.6886 6872.2111 93.7506 -81624.9778 558.1239 0.0000 0.0000 24671.0813 -36926.7083 313.5233 -61597.7896 -36750.1714 311.0845 -417.0187 -400.3916 349644.1333 10.8029 10.4095 PRESSURE: 47422500 -21.7359 302.039 -35.6868 302.039 234.129 102.463 -35.6868 102.463 -162.66 GPRESSURE: 47422500 52.475 427.029 11.3509 200.819 90.9478 46.3974 -76.5104 170.086 -75.343 PRESSAVG: 47422500 -31.137 8.91731 -95.7824 8.91731 35.8776 37.5942 -95.7824 37.5942 -15.866 GPRESSAVG: 47422500 -32.2168 9.49108 -96.3596 11.4001 37.2184 37.3255 -96.5819 39.2672 -14.2645 TIMING: 47422500 CPU: 84641, 0.00972825/step Wall: 84641, 0.00972825/step, 6.96516 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47422500 1975.9854 10426.8164 6873.7589 90.0514 -81254.8572 577.7773 0.0000 0.0000 24623.0795 -36687.3883 312.9133 -61310.4678 -36503.9874 311.3505 16.5780 22.6933 351305.8559 -3.7085 -3.0876 PRESSURE: 47423000 -4.10213 204.526 -87.8329 204.526 24.693 143.086 -87.8329 143.086 -407.217 GPRESSURE: 47423000 13.6436 294.917 -231.229 309.953 -85.378 272.896 -165.126 58.706 -269.135 PRESSAVG: 47423000 17.5341 5.43536 -24.5533 5.43536 35.6208 -52.1124 -24.5533 -52.1124 15.7733 GPRESSAVG: 47423000 15.741 6.15043 -24.5081 5.03578 36.9457 -50.4169 -21.7351 -52.6688 16.7668 TIMING: 47423000 CPU: 84645.8, 0.00963307/step Wall: 84645.8, 0.00963307/step, 6.89567 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47423000 1875.4842 10435.8765 6867.2151 94.3116 -80927.0605 470.7588 0.0000 0.0000 24312.0459 -36871.3684 308.9606 -61183.4143 -36686.2707 311.5715 -128.8753 -113.6231 352027.6271 22.9761 23.1512 LDB: ============= START OF LOAD BALANCING ============== 84650.9 LDB: ============== END OF LOAD BALANCING =============== 84650.9 LDB: =============== DONE WITH MIGRATION ================ 84650.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84651.3 LDB: Largest compute 132 load 0.046216 is 14.0% of average load 0.330160 LDB: Average compute 0.012449 is 3.8% of average load 0.330160 LDB: TIME 84651.3 LOAD: AVG 0.33016 MAX 0.355152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84651.3 LOAD: AVG 0.33016 MAX 0.355152 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84651.3 LOAD: AVG 0.33016 MAX 0.349148 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84651.3 LDB: =============== DONE WITH MIGRATION ================ 84651.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47423500 149.524 123.618 163.134 123.618 -274.962 -227.965 163.134 -227.965 271.501 GPRESSURE: 47423500 94.1702 18.2051 96.9903 166.238 -82.8333 -250.007 143.12 -155.856 159.033 PRESSAVG: 47423500 -19.0999 62.3015 -5.17565 62.3015 16.1805 -43.2789 -5.17565 -43.2789 -15.0757 GPRESSAVG: 47423500 -19.5489 58.5574 -4.6157 62.9901 16.2898 -46.3754 -6.02153 -42.714 -14.6891 TIMING: 47423500 CPU: 84650.7, 0.00974591/step Wall: 84650.7, 0.00974591/step, 6.97509 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47423500 1854.8122 10417.0661 6879.3193 102.1505 -81352.5761 695.1541 0.0000 0.0000 24425.7729 -36978.3011 310.4059 -61404.0739 -36791.6136 310.8382 48.6879 56.7900 350969.4763 -5.9983 -5.9827 PRESSURE: 47424000 190.497 -286.134 -0.721809 -286.134 -150.79 52.394 -0.721808 52.394 9.00689 GPRESSURE: 47424000 278.416 -197.964 17.8627 -201.219 67.5726 55.6762 3.62255 -46.6628 -202.431 PRESSAVG: 47424000 -55.6327 -5.12891 -26.0481 -5.12891 30.3249 10.1503 -26.0481 10.1503 3.15654 GPRESSAVG: 47424000 -53.9133 -5.21244 -26.1469 -3.98213 28.8125 11.6991 -24.3909 10.3168 3.0926 TIMING: 47424000 CPU: 84655.5, 0.00967276/step Wall: 84655.5, 0.00967276/step, 6.9214 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47424000 1919.8613 10369.3225 6894.2025 90.0401 -81547.8495 790.1133 0.0000 0.0000 24345.1538 -37139.1560 309.3814 -61484.3098 -36962.9194 310.5205 16.2379 47.8524 351659.1497 -7.3838 -7.3361 PRESSURE: 47424500 -103.069 -206.037 106.008 -206.037 229.061 -209.257 106.008 -209.257 33.4397 GPRESSURE: 47424500 -24.7984 -162.739 84.8785 -197.56 235.211 -208.956 198.601 -267.33 -8.47129 PRESSAVG: 47424500 -25.8749 11.7213 -23.1183 11.7213 -21.708 -11.484 -23.1183 -11.484 13.8684 GPRESSAVG: 47424500 -26.7883 13.3295 -25.8815 10.8306 -18.703 -12.2501 -24.5396 -11.5868 12.5041 TIMING: 47424500 CPU: 84660.4, 0.00974576/step Wall: 84660.4, 0.00974576/step, 6.97228 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47424500 1893.9892 10483.0846 6894.4289 87.2846 -81768.4435 873.2639 0.0000 0.0000 24447.3728 -37089.0197 310.6804 -61536.3925 -36916.3791 310.0073 53.1438 67.3138 350020.0576 -11.2382 -10.9957 LDB: ============= START OF LOAD BALANCING ============== 84666.5 LDB: ============== END OF LOAD BALANCING =============== 84666.5 LDB: =============== DONE WITH MIGRATION ================ 84666.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84666.9 LDB: Largest compute 95 load 0.042462 is 12.9% of average load 0.329762 LDB: Average compute 0.012455 is 3.8% of average load 0.329762 LDB: TIME 84666.9 LOAD: AVG 0.329762 MAX 0.355657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84666.9 LOAD: AVG 0.329762 MAX 0.355657 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84666.9 LOAD: AVG 0.329762 MAX 0.348973 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84666.9 LDB: =============== DONE WITH MIGRATION ================ 84666.9 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 146.806 -221.28 -22.8375 -221.28 135.615 -72.3256 -22.8375 -72.3256 215.438 GPRESSURE: 47425000 258.469 -158.44 139.328 -251.687 20.5181 -38.5893 0.0490422 -215.678 253.767 PRESSAVG: 47425000 35.1079 -18.6589 -61.2479 -18.6589 -42.7877 17.0857 -61.2479 17.0857 -1.90529 GPRESSAVG: 47425000 35.6708 -18.2933 -60.2714 -18.5945 -46.0959 17.6511 -62.1859 16.1607 -0.57313 TIMING: 47425000 CPU: 84665.3, 0.0099126/step Wall: 84665.3, 0.0099126/step, 7.09026 hours remaining, 3952.000000 MB of memory 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 1845.3695 10365.3764 6965.9701 74.4551 -81703.3098 829.6891 0.0000 0.0000 24467.1732 -37155.2763 310.9320 -61622.4496 -36976.9578 310.7415 165.9530 177.5847 349340.1777 -3.1950 -3.6661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47425000 PRESSURE: 47425500 77.0355 92.4785 8.23269 92.4785 69.2776 -126.98 8.23269 -126.98 -24.1681 GPRESSURE: 47425500 117.648 115.39 12.8962 72.2844 49.6682 113.426 -86.1938 -193.686 15.5536 PRESSAVG: 47425500 51.4004 29.8207 -2.85698 29.8207 -23.9928 67.0874 -2.85698 67.0874 8.89955 GPRESSAVG: 47425500 50.1432 31.2543 -3.42552 28.7061 -22.0659 64.7909 -2.71123 69.3194 9.9048 TIMING: 47425500 CPU: 84670.2, 0.00976731/step Wall: 84670.2, 0.00976732/step, 6.98499 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47425500 1896.5512 10408.3764 6884.1741 94.0871 -81537.2225 674.0729 0.0000 0.0000 24278.6467 -37301.3140 308.5362 -61579.9607 -37116.7874 310.0889 40.7150 60.9564 350270.7351 12.1024 12.6607 PRESSURE: 47426000 -117.635 -66.8873 39.9215 -66.8873 -360.16 -379.928 39.9215 -379.928 -157.453 GPRESSURE: 47426000 -90.4983 7.71803 -14.6658 -7.12305 -255.811 -211.39 122.004 -347.34 -150.072 PRESSAVG: 47426000 -1.40038 13.4408 -56.9654 13.4408 5.07746 -5.15245 -56.9654 -5.15245 -9.50895 GPRESSAVG: 47426000 -2.33384 11.9823 -54.2447 12.6981 5.32075 -4.23691 -55.9306 -8.01342 -9.01542 TIMING: 47426000 CPU: 84675.1, 0.00970828/step Wall: 84675.1, 0.00970828/step, 6.94142 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47426000 1956.9090 10437.2297 6903.9301 92.9323 -81559.4012 505.9015 0.0000 0.0000 24350.2120 -37312.2868 309.4457 -61662.4987 -37143.4262 309.5030 -211.7492 -165.4603 349927.2346 -1.9440 -2.0095 PRESSURE: 47426500 -66.1841 -219.292 57.7183 -219.292 -240.745 -491.013 57.7183 -491.013 13.7357 GPRESSURE: 47426500 4.79077 -117.156 109.483 -220.702 -216.473 -453.777 100.695 -428.852 -37.8141 PRESSAVG: 47426500 22.8127 46.4111 -32.7442 46.4111 -13.7932 -29.2415 -32.7442 -29.2415 -6.44449 GPRESSAVG: 47426500 25.1598 44.1924 -30.6141 47.3879 -15.5276 -29.1407 -34.8787 -29.5937 -6.2407 TIMING: 47426500 CPU: 84679.9, 0.00972028/step Wall: 84679.9, 0.00972028/step, 6.94865 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47426500 1908.3005 10405.9884 6842.1466 90.7857 -81425.9333 568.1584 0.0000 0.0000 24391.5240 -37219.0296 309.9707 -61610.5537 -37043.8864 309.3224 -97.7310 -83.1655 349021.2133 0.8583 1.1305 LDB: ============= START OF LOAD BALANCING ============== 84682.1 LDB: ============== END OF LOAD BALANCING =============== 84682.1 LDB: =============== DONE WITH MIGRATION ================ 84682.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84682.5 LDB: Largest compute 95 load 0.044806 is 13.6% of average load 0.330497 LDB: Average compute 0.012482 is 3.8% of average load 0.330497 LDB: TIME 84682.5 LOAD: AVG 0.330497 MAX 0.356421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84682.5 LOAD: AVG 0.330497 MAX 0.356421 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84682.5 LOAD: AVG 0.330497 MAX 0.350065 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84682.5 LDB: =============== DONE WITH MIGRATION ================ 84682.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47427000 1.65132 78.0226 -29.398 78.0226 -70.7774 -339.365 -29.398 -339.365 -393.493 GPRESSURE: 47427000 100.035 162.285 15.8327 36.5865 -186.104 -183.506 36.9076 -366.801 -304.337 PRESSAVG: 47427000 30.5811 87.1462 37.2705 87.1462 -54.7705 6.35489 37.2705 6.35489 19.6446 GPRESSAVG: 47427000 30.9584 87.3238 36.5102 86.6604 -53.2262 5.94481 38.5495 7.09063 19.9981 TIMING: 47427000 CPU: 84684.8, 0.00973461/step Wall: 84684.8, 0.00973461/step, 6.95754 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47427000 1957.6038 10471.3563 6820.4842 88.7672 -81527.5893 693.4027 0.0000 0.0000 24479.3522 -37016.6230 311.0868 -61495.9752 -36844.4146 309.8612 -154.2064 -130.1350 350459.7563 -1.5149 -0.7566 PRESSURE: 47427500 176.882 -45.8457 -68.8554 -45.8457 92.4174 218.097 -68.8554 218.097 -329.022 GPRESSURE: 47427500 317.742 82.6926 -144.775 99.7195 59.9905 23.1761 166.002 39.0904 -421.771 PRESSAVG: 47427500 17.0739 -9.80752 1.21619 -9.80752 -52.2934 6.32378 1.21619 6.32378 -11.8056 GPRESSAVG: 47427500 18.581 -7.97131 2.63507 -8.31068 -50.7416 6.85407 1.8168 5.97256 -12.725 TIMING: 47427500 CPU: 84689.7, 0.00972819/step Wall: 84689.7, 0.00972819/step, 6.9516 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47427500 1880.2068 10487.2277 6882.2507 109.5715 -81768.4709 755.3148 0.0000 0.0000 24639.7529 -37014.1466 313.1252 -61653.8995 -36845.1436 310.8625 -19.9077 -14.6796 350030.2881 -15.6750 -14.9619 PRESSURE: 47428000 -58.9403 -56.5631 -90.6828 -56.5631 -158.014 81.1273 -90.6828 81.1273 -214.14 GPRESSURE: 47428000 -108.392 -154.848 -119.375 -131.684 -49.9937 107.928 -31.8711 100.064 -252.092 PRESSAVG: 47428000 38.3524 15.8624 33.8812 15.8624 13.9889 6.44273 33.8812 6.44273 -15.0659 GPRESSAVG: 47428000 38.413 16.7833 33.4954 14.819 13.7159 7.28562 31.7752 6.71787 -14.8381 TIMING: 47428000 CPU: 84694.5, 0.00973403/step Wall: 84694.5, 0.00973403/step, 6.95442 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47428000 1891.0994 10438.6542 6891.8614 86.1138 -81888.6297 902.6533 0.0000 0.0000 24345.4430 -37332.8046 309.3851 -61678.2477 -37161.6300 309.9825 -143.6982 -136.8259 350163.6705 12.4251 12.4303 LDB: ============= START OF LOAD BALANCING ============== 84697.7 LDB: ============== END OF LOAD BALANCING =============== 84697.7 LDB: =============== DONE WITH MIGRATION ================ 84697.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84698.1 LDB: Largest compute 100 load 0.045037 is 13.6% of average load 0.330430 LDB: Average compute 0.012420 is 3.8% of average load 0.330430 LDB: TIME 84698.1 LOAD: AVG 0.33043 MAX 0.362844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84698.1 LOAD: AVG 0.33043 MAX 0.362844 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84698.1 LOAD: AVG 0.33043 MAX 0.349376 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84698.1 LDB: =============== DONE WITH MIGRATION ================ 84698.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47428500 446.181 -80.2142 -56.6479 -80.2142 3.93424 483.794 -56.6479 483.794 83.7096 GPRESSURE: 47428500 362.077 -44.3665 -142.161 -34.4944 128.356 459.597 -272.42 456.137 128.687 PRESSAVG: 47428500 -27.539 23.1064 30.3361 23.1064 -9.68023 -1.89423 30.3361 -1.89423 -21.6156 GPRESSAVG: 47428500 -26.9852 22.7962 29.5578 22.4501 -9.75796 -2.41795 31.7942 -1.67229 -21.0159 TIMING: 47428500 CPU: 84699.4, 0.00979745/step Wall: 84699.4, 0.00979745/step, 6.99837 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47428500 1872.6641 10434.1245 6848.4955 97.0492 -81677.2162 780.2976 0.0000 0.0000 24493.9808 -37150.6044 311.2727 -61644.5852 -36977.6042 309.9075 177.9417 206.3736 348821.7246 -19.6116 -19.2530 PRESSURE: 47429000 80.2861 -262.732 -232.229 -262.732 523.768 90.4183 -232.229 90.4183 387.402 GPRESSURE: 47429000 191.109 -161.561 -187.297 -271.874 488.061 62.5153 -65.9506 103.736 363.405 PRESSAVG: 47429000 -28.3908 52.2861 -9.12633 52.2861 16.8962 16.3651 -9.12633 16.3651 -1.29985 GPRESSAVG: 47429000 -27.9478 52.3312 -8.88644 52.7473 17.7638 15.7572 -11.642 17.2556 -2.51181 TIMING: 47429000 CPU: 84704.3, 0.00970359/step Wall: 84704.3, 0.00970359/step, 6.92998 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47429000 1882.5229 10487.2151 6921.6986 79.0617 -81577.1797 751.1595 0.0000 0.0000 24376.1503 -37079.3718 309.7753 -61455.5221 -36904.3123 310.7341 330.4854 347.5248 350277.2182 -4.2648 -4.2319 PRESSURE: 47429500 -88.3894 26.9807 -0.621566 26.9807 -101.983 49.0701 -0.621566 49.0701 86.0306 GPRESSURE: 47429500 -54.3124 -14.8552 29.123 110.144 76.9087 -11.4473 84.1161 179.222 8.40972 PRESSAVG: 47429500 -21.5325 32.1036 20.9014 32.1036 48.2568 51.7561 20.9014 51.7561 -8.56586 GPRESSAVG: 47429500 -22.2914 31.3748 21.0191 33.45 46.0071 48.9628 23.3091 52.2566 -7.1095 TIMING: 47429500 CPU: 84709.1, 0.00972433/step Wall: 84709.1, 0.00972433/step, 6.94344 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47429500 1843.2341 10453.3265 6856.8571 95.4325 -81431.2505 659.9032 0.0000 0.0000 24575.7920 -36946.7052 312.3124 -61522.4971 -36766.1615 310.2432 -34.7806 10.3353 350723.9011 6.0528 5.5354 LDB: ============= START OF LOAD BALANCING ============== 84713.3 LDB: ============== END OF LOAD BALANCING =============== 84713.3 LDB: =============== DONE WITH MIGRATION ================ 84713.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84713.7 LDB: Largest compute 100 load 0.048347 is 14.6% of average load 0.331156 LDB: Average compute 0.012505 is 3.8% of average load 0.331156 LDB: TIME 84713.7 LOAD: AVG 0.331156 MAX 0.354655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84713.7 LOAD: AVG 0.331156 MAX 0.354655 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84713.7 LOAD: AVG 0.331156 MAX 0.350415 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84713.7 LDB: =============== DONE WITH MIGRATION ================ 84713.7 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 570.337 235.431 -41.0758 235.431 544.298 -189.764 -41.0758 -189.764 482.339 GPRESSURE: 47430000 623.392 356.819 75.8555 105.359 499.944 -381.807 -7.21401 -279.42 525.094 PRESSAVG: 47430000 30.353 31.2904 27.0998 31.2904 -25.6174 -23.9764 27.0998 -23.9764 29.4599 GPRESSAVG: 47430000 31.6368 33.0311 28.5708 31.0098 -26.6622 -24.0988 24.6334 -23.1767 28.8597 TIMING: 47430000 CPU: 84714.1, 0.00992662/step Wall: 84714.1, 0.00992662/step, 7.0865 hours remaining, 3952.000000 MB of memory 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 1868.5513 10566.9889 6884.8551 86.8131 -81452.3518 679.5814 0.0000 0.0000 24608.4962 -36757.0658 312.7280 -61365.5621 -36581.0721 312.0203 532.3244 549.4768 351255.5400 11.3985 11.2781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47430000 PRESSURE: 47430500 120.573 -10.0082 131.677 -10.0082 265.636 -317.632 131.677 -317.632 -447.09 GPRESSURE: 47430500 195.089 33.366 129.455 86.7937 172.975 -253.126 47.8006 -465.481 -383.675 PRESSAVG: 47430500 21.8474 -3.15935 12.9699 -3.15935 -23.0574 -44.98 12.9699 -44.98 20.7382 GPRESSAVG: 47430500 21.4591 -2.89073 13.3192 -2.05727 -21.6811 -45.9654 13.4257 -43.8554 21.8248 TIMING: 47430500 CPU: 84719, 0.00974598/step Wall: 84719, 0.00974598/step, 6.9562 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47430500 1945.1034 10665.9857 6870.9342 90.1569 -81508.2920 776.6025 0.0000 0.0000 24532.6372 -36626.8720 311.7639 -61159.5093 -36449.0547 313.0260 -20.2935 -5.2038 349676.7968 6.5094 7.2010 PRESSURE: 47431000 59.647 390.718 -68.803 390.718 265.138 -79.7932 -68.803 -79.7932 254.572 GPRESSURE: 47431000 58.3422 308.448 -85.5401 276.591 392.29 -53.1707 32.7202 101.877 253.719 PRESSAVG: 47431000 13.0953 17.0736 -14.4249 17.0736 13.2345 -31.2575 -14.4249 -31.2575 20.8906 GPRESSAVG: 47431000 13.9043 15.7686 -12.2518 18.4753 13.315 -29.9745 -14.3037 -28.3196 20.8679 TIMING: 47431000 CPU: 84723.9, 0.00978474/step Wall: 84723.9, 0.00978474/step, 6.9825 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47431000 1934.5050 10388.9250 6924.8433 90.2672 -81793.3837 803.3947 0.0000 0.0000 24476.5294 -37174.9190 311.0509 -61651.4485 -36994.3404 312.1697 193.1189 234.7837 350052.1310 15.7401 16.0291 LDB: ============= START OF LOAD BALANCING ============== 84729 LDB: ============== END OF LOAD BALANCING =============== 84729 LDB: =============== DONE WITH MIGRATION ================ 84729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84729.4 LDB: Largest compute 98 load 0.044761 is 13.5% of average load 0.330660 LDB: Average compute 0.012500 is 3.8% of average load 0.330660 LDB: TIME 84729.4 LOAD: AVG 0.33066 MAX 0.353733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84729.4 LOAD: AVG 0.33066 MAX 0.353733 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84729.4 LOAD: AVG 0.33066 MAX 0.349903 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84729.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84729.4 PRESSURE: 47431500 94.2357 110.659 -475.313 110.659 -176.445 -182.825 -475.313 -182.825 344.72 GPRESSURE: 47431500 178.106 -35.0438 -435.685 -26.8494 -102.648 -200.455 -367.609 -257.829 347.184 PRESSAVG: 47431500 26.1717 -16.5779 -2.85619 -16.5779 -17.5622 -18.0785 -2.85619 -18.0785 6.76512 GPRESSAVG: 47431500 26.5884 -15.0234 -4.14926 -18.0355 -16.534 -16.6968 -2.80283 -20.7622 6.33571 TIMING: 47431500 CPU: 84728.7, 0.00974803/step Wall: 84728.7, 0.00974803/step, 6.95495 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47431500 1887.6233 10407.9399 6839.1503 97.2641 -81837.0516 835.2035 0.0000 0.0000 24377.7399 -37392.1306 309.7955 -61769.8705 -37207.2731 309.4899 87.5034 140.8808 350327.9581 5.1249 5.4634 PRESSURE: 47432000 -376.095 -37.7505 222.075 -37.7505 -661.343 11.373 222.075 11.373 647.778 GPRESSURE: 47432000 -398.293 -93.9488 85.7599 15.9046 -520.381 80.3861 203.493 94.3345 577.185 PRESSAVG: 47432000 21.3566 12.9915 -19.0327 12.9915 -36.1223 28.8918 -19.0327 28.8918 -16.2496 GPRESSAVG: 47432000 22.8714 12.3007 -20.2168 14.9922 -36.2521 30.1726 -19.4446 28.9367 -16.7334 TIMING: 47432000 CPU: 84733.6, 0.0097261/step Wall: 84733.6, 0.0097261/step, 6.93795 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47432000 1935.3583 10519.2113 6798.2041 105.1074 -81795.0829 816.3107 0.0000 0.0000 24372.5159 -37248.3750 309.7291 -61620.8909 -37080.8594 309.9157 -129.8866 -113.8296 350124.1632 -10.3384 -10.0381 PRESSURE: 47432500 -111.757 -139.415 53.7864 -139.415 157.597 210.786 53.7864 210.786 191.372 GPRESSURE: 47432500 -69.4912 -86.1343 179.995 80.6887 217.62 311.848 22.3741 288.873 142.419 PRESSAVG: 47432500 92.809 27.8229 45.8829 27.8229 -25.836 -0.870029 45.8829 -0.870029 15.3313 GPRESSAVG: 47432500 91.3437 28.4176 45.7436 28.3018 -25.3352 -2.11425 46.0596 -1.04404 16.7233 TIMING: 47432500 CPU: 84738.4, 0.00966762/step Wall: 84738.4, 0.00966762/step, 6.89489 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47432500 1937.3589 10411.8508 6885.4177 86.0930 -81436.4913 680.2548 0.0000 0.0000 24321.2080 -37114.3081 309.0771 -61435.5161 -36936.9929 310.5721 79.0707 96.8493 349476.0791 27.4348 27.5773 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 98 load 0.045506 is 13.7% of average load 0.331246 LDB: Average compute 0.012490 is 3.8% of average load 0.331246 LDB: TIME 84744.9 LOAD: AVG 0.331246 MAX 0.360778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84744.9 LOAD: AVG 0.331246 MAX 0.360778 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84744.9 LOAD: AVG 0.331246 MAX 0.350289 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84744.9 LDB: =============== DONE WITH MIGRATION ================ 84744.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47433000 34.8338 45.7022 81.0592 45.7022 -77.4551 -109.652 81.0592 -109.652 -42.3306 GPRESSURE: 47433000 30.9819 -47.6969 225.513 206.25 -72.7047 -52.4018 86.5561 -87.2473 -0.774797 PRESSAVG: 47433000 -72.251 4.6876 47.0533 4.6876 70.8566 -0.486471 47.0533 -0.486471 29.6463 GPRESSAVG: 47433000 -71.3891 2.70613 46.6818 3.83089 69.9943 -1.06718 46.6155 -1.161 31.9192 TIMING: 47433000 CPU: 84743.3, 0.00976426/step Wall: 84743.3, 0.00976426/step, 6.96246 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47433000 1931.6851 10486.7866 6854.9439 91.9194 -81352.6456 472.5008 0.0000 0.0000 24401.9219 -37112.8879 310.1028 -61514.8098 -36933.0600 310.6245 -28.3173 -14.1659 350072.6989 9.4173 10.1748 PRESSURE: 47433500 -336.904 85.6422 543.856 85.6422 40.3159 -370.192 543.856 -370.192 -829.679 GPRESSURE: 47433500 -130.337 43.4093 462.6 114.95 -28.1345 -288.428 441.373 -253.085 -843.11 PRESSAVG: 47433500 -15.5852 4.67289 60.248 4.67289 13.7766 21.3719 60.248 21.3719 -23.6509 GPRESSAVG: 47433500 -12.9809 7.04662 59.7242 2.76591 11.8758 21.5542 60.8217 21.6286 -23.7037 TIMING: 47433500 CPU: 84748.2, 0.0097436/step Wall: 84748.2, 0.0097436/step, 6.94638 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47433500 1855.1555 10434.3895 6862.6369 88.6651 -81185.4743 402.0168 0.0000 0.0000 24464.3368 -37078.2737 310.8960 -61542.6105 -36891.2713 310.6881 -375.4225 -333.8605 350291.5924 -8.4865 -8.2696 PRESSURE: 47434000 340.733 348.38 -18.6987 348.38 -277.758 -99.646 -18.6987 -99.646 -223.843 GPRESSURE: 47434000 275.647 192.903 -60.4353 282.8 -103.098 37.7735 -49.0462 -113.226 -206.139 PRESSAVG: 47434000 -7.06285 -14.8314 8.25093 -14.8314 28.5122 29.2592 8.25093 29.2592 5.01565 GPRESSAVG: 47434000 -8.4583 -14.1801 7.83816 -14.5766 28.9499 27.7119 9.19084 30.284 6.90463 TIMING: 47434000 CPU: 84753, 0.00968802/step Wall: 84753, 0.00968802/step, 6.90541 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47434000 1879.2339 10536.1184 6804.1606 86.2839 -81384.3278 643.8275 0.0000 0.0000 24480.2070 -36954.4966 311.0977 -61434.7036 -36782.6998 310.8504 -53.6227 -11.1964 350508.1441 8.8217 9.1321 PRESSURE: 47434500 228.329 271.958 45.5524 271.958 -121.122 171.697 45.5524 171.697 0.323351 GPRESSURE: 47434500 197.71 105.583 59.393 382.231 -20.6288 158.454 -114.275 103.93 22.9391 PRESSAVG: 47434500 -43.3314 38.2451 31.7112 38.2451 11.6554 18.8899 31.7112 18.8899 17.8436 GPRESSAVG: 47434500 -44.8331 39.7245 31.6862 36.135 12.1728 17.5343 30.1924 18.7962 17.7732 TIMING: 47434500 CPU: 84757.9, 0.00970044/step Wall: 84757.9, 0.00970044/step, 6.91291 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47434500 1925.7251 10425.9002 6831.2151 85.4636 -81602.4810 765.5828 0.0000 0.0000 24280.7991 -37287.7950 308.5636 -61568.5941 -37114.0633 310.6048 35.8434 66.6735 350313.4113 -4.6108 -4.9623 LDB: ============= START OF LOAD BALANCING ============== 84760.1 LDB: ============== END OF LOAD BALANCING =============== 84760.1 LDB: =============== DONE WITH MIGRATION ================ 84760.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84760.5 LDB: Largest compute 100 load 0.043628 is 13.2% of average load 0.330062 LDB: Average compute 0.012445 is 3.8% of average load 0.330062 LDB: TIME 84760.5 LOAD: AVG 0.330062 MAX 0.352296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84760.5 LOAD: AVG 0.330062 MAX 0.352296 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84760.5 LOAD: AVG 0.330062 MAX 0.349568 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84760.5 LDB: =============== DONE WITH MIGRATION ================ 84760.5 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 309.553 8.18189 420.847 8.18189 261.256 -97.9999 420.847 -97.9999 -183.891 GPRESSURE: 47435000 308.63 61.2787 457.08 34.2597 204.338 -105.892 214.022 -195.462 -67.0786 PRESSAVG: 47435000 -41.8017 -10.7267 31.086 -10.7267 100.75 19.1146 31.086 19.1146 13.1984 GPRESSAVG: 47435000 -38.2681 -12.0851 32.6147 -9.69279 99.246 20.1402 31.5315 18.624 14.1727 TIMING: 47435000 CPU: 84762.8, 0.00976837/step Wall: 84762.8, 0.00976837/step, 6.95997 hours remaining, 3952.000000 MB of memory 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 1910.2560 10478.9129 6881.1748 104.9426 -81751.6433 838.4414 0.0000 0.0000 24418.9487 -37118.9668 310.3192 -61537.9155 -36939.6799 310.5776 128.9727 148.6298 349383.4472 24.0488 25.0502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47435000 PRESSURE: 47435500 -137.668 -284.141 -276.95 -284.141 -68.8953 35.6108 -276.95 35.6108 -69.5603 GPRESSURE: 47435500 -97.5625 -360.281 -210.541 -242.508 -145.405 64.2272 -117.021 -37.1036 6.50312 PRESSAVG: 47435500 -42.2531 -12.7887 66.4331 -12.7887 46.5512 -16.9755 66.4331 -16.9755 6.93728 GPRESSAVG: 47435500 -41.7896 -13.0714 66.3089 -11.7191 44.4929 -18.5663 67.5851 -14.4822 7.04161 TIMING: 47435500 CPU: 84767.7, 0.00975767/step Wall: 84767.7, 0.00975767/step, 6.95098 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47435500 1938.7810 10460.8651 6862.9574 90.5301 -81398.5026 591.0790 0.0000 0.0000 24574.1628 -36880.1273 312.2917 -61454.2901 -36703.9941 311.0030 -92.0412 -78.8216 349826.4739 3.7451 3.2483 PRESSURE: 47436000 405.403 46.5494 -97.9623 46.5494 -402.838 -69.4059 -97.9623 -69.4059 264.709 GPRESSURE: 47436000 444.915 40.6906 -104.27 -182.54 -322.818 -18.5091 -208.424 -95.9898 287.155 PRESSAVG: 47436000 -111.806 -9.97535 -28.9746 -9.97535 72.4342 54.3064 -28.9746 54.3064 10.9983 GPRESSAVG: 47436000 -109.45 -9.98746 -28.6818 -11.1357 72.6253 53.3203 -29.4526 54.6072 12.6731 TIMING: 47436000 CPU: 84772.5, 0.00977423/step Wall: 84772.5, 0.00977423/step, 6.96142 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47436000 1906.6165 10509.9089 6933.6765 77.5670 -81601.0567 755.9519 0.0000 0.0000 24643.7484 -36773.5874 313.1760 -61417.3358 -36584.9263 311.6276 89.0914 136.4175 350944.8722 -9.4579 -8.0504 LDB: ============= START OF LOAD BALANCING ============== 84775.7 LDB: ============== END OF LOAD BALANCING =============== 84775.7 LDB: =============== DONE WITH MIGRATION ================ 84775.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84776.1 LDB: Largest compute 98 load 0.046671 is 14.2% of average load 0.329445 LDB: Average compute 0.012438 is 3.8% of average load 0.329445 LDB: TIME 84776.1 LOAD: AVG 0.329445 MAX 0.363238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84776.1 LOAD: AVG 0.329445 MAX 0.363238 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84776.1 LOAD: AVG 0.329445 MAX 0.348085 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84776.1 LDB: =============== DONE WITH MIGRATION ================ 84776.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47436500 120.733 -63.2681 -178.957 -63.2681 193.768 -197.832 -178.957 -197.832 310.017 GPRESSURE: 47436500 70.1895 26.9369 -100.893 -171.431 200.751 -103.514 -79.6961 -251.169 405.128 PRESSAVG: 47436500 -27.7341 -6.85293 20.1389 -6.85293 97.1448 1.54308 20.1389 1.54308 -33.1162 GPRESSAVG: 47436500 -27.264 -5.60135 19.9927 -5.74005 98.4043 2.14118 19.9558 1.21718 -33.4722 TIMING: 47436500 CPU: 84777.5, 0.00982573/step Wall: 84777.5, 0.00982573/step, 6.99674 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47436500 1871.6358 10474.5651 6897.7337 88.0438 -81534.4568 686.4279 0.0000 0.0000 24405.4857 -37110.5647 310.1481 -61516.0504 -36931.8587 310.2379 208.1725 225.3562 350141.9337 12.0982 12.5560 PRESSURE: 47437000 -347.031 103.185 -434.209 103.185 885.221 185.031 -434.209 185.031 -249.869 GPRESSURE: 47437000 -216.674 119.098 -485.256 174.122 778.417 253.153 -545.387 108.602 -244.38 PRESSAVG: 47437000 -27.2773 17.0822 23.144 17.0822 26.003 -16.9454 23.144 -16.9454 -16.908 GPRESSAVG: 47437000 -28.4261 15.2254 21.2015 17.6084 26.6792 -17.2473 22.2597 -17.244 -14.8436 TIMING: 47437000 CPU: 84782.3, 0.00970096/step Wall: 84782.3, 0.00970096/step, 6.90654 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47437000 1883.0678 10586.9478 6824.2560 90.8465 -81324.9410 518.1423 0.0000 0.0000 24317.5934 -37104.0871 309.0311 -61421.6805 -36927.7945 310.8285 96.1070 105.7877 349052.7604 -6.0608 -5.5302 PRESSURE: 47437500 84.0082 119.145 -254.322 119.145 353.572 -69.9633 -254.322 -69.9633 -4.11768 GPRESSURE: 47437500 70.7879 97.3763 -346.745 98.6474 337.641 -221.986 -188.675 -40.1491 49.3674 PRESSAVG: 47437500 -51.7428 8.19759 -22.8761 8.19759 54.2864 -10.6273 -22.8761 -10.6273 4.36714 GPRESSAVG: 47437500 -50.9848 8.73175 -19.6618 7.40123 54.7724 -12.322 -24.632 -11.3607 4.03975 TIMING: 47437500 CPU: 84787.2, 0.00972006/step Wall: 84787.2, 0.00972005/step, 6.91879 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47437500 1879.1357 10378.5378 6794.0446 93.7148 -81303.9764 507.7973 0.0000 0.0000 24459.0355 -37191.7108 310.8286 -61650.7463 -37011.7721 309.8113 144.4873 152.5989 350420.7665 2.3036 2.6091 LDB: ============= START OF LOAD BALANCING ============== 84791.3 LDB: ============== END OF LOAD BALANCING =============== 84791.3 LDB: =============== DONE WITH MIGRATION ================ 84791.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84791.7 LDB: Largest compute 2612 load 0.044463 is 13.4% of average load 0.330696 LDB: Average compute 0.012438 is 3.8% of average load 0.330696 LDB: TIME 84791.7 LOAD: AVG 0.330696 MAX 0.369647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84791.7 LOAD: AVG 0.330696 MAX 0.369647 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84791.7 LOAD: AVG 0.330696 MAX 0.350152 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84791.7 LDB: =============== DONE WITH MIGRATION ================ 84791.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47438000 -434.185 -102.214 231.507 -102.214 -552.401 -184.347 231.507 -184.347 -354.118 GPRESSURE: 47438000 -286.722 5.26866 397.329 -292.999 -567.087 -190.316 113.469 -227.702 -412.495 PRESSAVG: 47438000 70.7339 -1.15923 35.511 -1.15923 20.6787 -43.4081 35.511 -43.4081 1.47741 GPRESSAVG: 47438000 70.2649 -1.10576 32.9535 -0.862838 21.0997 -44.3815 35.607 -44.0598 -0.236375 TIMING: 47438000 CPU: 84792, 0.00972667/step Wall: 84792, 0.00972667/step, 6.92215 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47438000 1953.2222 10468.2037 6931.4347 94.8201 -81393.8516 676.3991 0.0000 0.0000 24364.9398 -36904.8321 309.6328 -61269.7718 -36727.3224 311.2628 -446.9012 -422.1013 352818.7869 30.9633 30.3761 PRESSURE: 47438500 -285.536 205.534 199.255 205.534 -35.5442 -191.572 199.255 -191.572 -649.742 GPRESSURE: 47438500 -264.66 244.892 317.199 344.645 71.4901 -207.832 14.2329 -59.6226 -694.465 PRESSAVG: 47438500 4.44797 29.7655 54.3343 29.7655 46.4935 51.7015 54.3343 51.7015 -8.54197 GPRESSAVG: 47438500 5.89405 29.1014 54.8503 29.6851 44.7187 52.672 55.706 51.8576 -8.30725 TIMING: 47438500 CPU: 84796.9, 0.00969241/step Wall: 84796.9, 0.00969241/step, 6.89642 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47438500 1954.4997 10438.4710 6824.5421 99.5679 -81349.9818 655.8942 0.0000 0.0000 24410.5769 -36966.4301 310.2128 -61377.0070 -36786.1136 310.5946 -323.6075 -295.8785 352068.9902 14.1332 14.1018 PRESSURE: 47439000 -176.915 174.169 148.626 174.169 -68.2558 -185.565 148.626 -185.565 124.277 GPRESSURE: 47439000 -123.419 44.5179 41.289 121.579 3.30036 -74.917 82.9929 -246.569 89.9315 PRESSAVG: 47439000 -20.6607 39.9994 -30.7324 39.9994 31.0224 32.432 -30.7324 32.432 -9.19708 GPRESSAVG: 47439000 -21.7637 39.3155 -31.9398 39.189 30.2603 33.9796 -31.5503 31.7208 -7.11224 TIMING: 47439000 CPU: 84801.7, 0.0097094/step Wall: 84801.7, 0.0097094/step, 6.90716 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47439000 1909.4879 10438.0295 6905.3603 94.1680 -81076.0214 521.4872 0.0000 0.0000 24064.3766 -37143.1119 305.8132 -61207.4885 -36965.5663 309.7430 -40.2978 -10.0624 350795.9119 0.3882 0.4615 LDB: ============= START OF LOAD BALANCING ============== 84806.8 LDB: ============== END OF LOAD BALANCING =============== 84806.8 LDB: =============== DONE WITH MIGRATION ================ 84806.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84807.2 LDB: Largest compute 100 load 0.047719 is 14.5% of average load 0.329624 LDB: Average compute 0.012436 is 3.8% of average load 0.329624 LDB: TIME 84807.2 LOAD: AVG 0.329624 MAX 0.360092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84807.2 LOAD: AVG 0.329624 MAX 0.360092 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84807.2 LOAD: AVG 0.329624 MAX 0.349019 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84807.2 LDB: =============== DONE WITH MIGRATION ================ 84807.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47439500 -66.0588 -78.0529 24.6366 -78.0529 10.0401 16.6142 24.6366 16.6142 315.841 GPRESSURE: 47439500 -74.5895 22.057 61.3143 -236.368 195.38 -14.1579 -77.0716 155.6 196.587 PRESSAVG: 47439500 -64.0417 -15.1902 -26.2111 -15.1902 37.4617 30.4926 -26.2111 30.4926 2.45378 GPRESSAVG: 47439500 -64.5171 -15.0651 -28.1643 -14.2865 38.4807 30.7457 -24.1517 30.6197 0.978664 TIMING: 47439500 CPU: 84806.6, 0.00974113/step Wall: 84806.6, 0.00974113/step, 6.92838 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47439500 1944.8836 10537.6532 6863.4465 91.7876 -81404.3816 508.5693 0.0000 0.0000 24441.4881 -37016.5531 310.6056 -61458.0413 -36841.4035 309.8627 86.6076 105.7925 352040.8160 -8.0421 -8.3526 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 83.7978 75.2275 41.3083 75.2275 -457.946 -187.039 41.3083 -187.039 -172.924 GPRESSURE: 47440000 133.162 367.955 22.6955 72.8513 -432.748 -181.158 169.088 -162.402 -207.515 PRESSAVG: 47440000 -19.5023 56.6392 -44.0659 56.6392 49.735 67.8434 -44.0659 67.8434 21.703 GPRESSAVG: 47440000 -20.0031 57.6797 -42.0138 56.4822 50.252 68.0497 -46.7015 70.9135 21.1239 TIMING: 47440000 CPU: 84811.5, 0.00970679/step Wall: 84811.5, 0.00970679/step, 6.9026 hours remaining, 3952.000000 MB of memory 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 1912.6258 10455.2657 6825.3847 93.0733 -81222.3849 453.2786 0.0000 0.0000 24642.0438 -36840.7131 313.1543 -61482.7569 -36653.5178 310.4513 -182.3576 -169.0338 350582.4923 17.3119 17.1242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47440000 PRESSURE: 47440500 -57.9044 -189.863 -173.625 -189.863 77.343 126.575 -173.625 126.575 -157.154 GPRESSURE: 47440500 57.8653 -155.451 -120.413 -316.046 48.0023 236.013 -67.4254 300.477 -136.504 PRESSAVG: 47440500 1.81911 39.7879 36.2488 39.7879 0.466079 -20.6056 36.2488 -20.6056 -17.0749 GPRESSAVG: 47440500 2.46682 39.0738 35.9447 41.446 0.856058 -19.9561 35.1207 -22.5255 -17.22 TIMING: 47440500 CPU: 84816.3, 0.00972116/step Wall: 84816.3, 0.00972116/step, 6.91148 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47440500 1904.3089 10435.8812 6815.1871 85.4941 -81213.2016 569.5935 0.0000 0.0000 24313.6397 -37089.0972 308.9809 -61402.7368 -36912.7694 310.9374 -45.9052 -10.2121 351014.9030 -4.9299 -4.6324 LDB: ============= START OF LOAD BALANCING ============== 84822.4 LDB: ============== END OF LOAD BALANCING =============== 84822.4 LDB: =============== DONE WITH MIGRATION ================ 84822.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84822.8 LDB: Largest compute 100 load 0.045666 is 13.8% of average load 0.330529 LDB: Average compute 0.012438 is 3.8% of average load 0.330529 LDB: TIME 84822.8 LOAD: AVG 0.330529 MAX 0.361468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84822.8 LOAD: AVG 0.330529 MAX 0.361468 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84822.8 LOAD: AVG 0.330529 MAX 0.347474 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84822.8 LDB: =============== DONE WITH MIGRATION ================ 84822.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47441000 -427.9 -116.861 119.4 -116.861 250.236 3.73137 119.4 3.73137 -79.0458 GPRESSURE: 47441000 -265.572 -30.3347 93.5968 -87.9068 171.623 -19.2433 158.021 254.086 -115.262 PRESSAVG: 47441000 -18.699 36.0185 59.5552 36.0185 -27.9374 9.60352 59.5552 9.60352 1.36054 GPRESSAVG: 47441000 -17.9727 36.7157 59.8129 36.7133 -26.8801 10.2555 62.6362 9.99021 1.40249 TIMING: 47441000 CPU: 84821.2, 0.00977862/step Wall: 84821.2, 0.00977862/step, 6.95097 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47441000 1868.3273 10430.9551 6835.4246 96.2650 -81281.3501 624.0590 0.0000 0.0000 24556.5846 -36869.7345 312.0683 -61426.3191 -36688.8572 311.0439 -85.5700 -69.7372 351086.2809 -15.0920 -14.4835 PRESSURE: 47441500 133.469 -272.104 159.514 -272.104 517.413 299.121 159.514 299.121 421.621 GPRESSURE: 47441500 92.6503 -223.696 131.825 -246.028 572.4 283.496 242.071 329.389 489.445 PRESSAVG: 47441500 -77.4019 -6.03012 2.81774 -6.03012 58.5818 -9.91696 2.81774 -9.91696 -22.4799 GPRESSAVG: 47441500 -78.017 -6.64062 3.22341 -5.75422 59.427 -10.4434 1.71626 -10.017 -22.143 TIMING: 47441500 CPU: 84826.1, 0.00972686/step Wall: 84826.1, 0.00972686/step, 6.91283 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47441500 1913.4500 10510.0927 6876.3335 100.3293 -81396.8265 634.2760 0.0000 0.0000 24478.1119 -36884.2331 311.0710 -61362.3450 -36704.4100 310.9039 357.5011 384.8318 351063.7822 -13.7667 -13.5777 PRESSURE: 47442000 -370.415 -62.9186 191.611 -62.9186 -52.4891 56.9132 191.611 56.9132 -382.397 GPRESSURE: 47442000 -366.145 -79.0342 144.656 -150.089 -61.9566 27.6021 -96.4162 84.4607 -308.695 PRESSAVG: 47442000 -72.6102 -25.7053 -51.3641 -25.7053 25.3936 -48.4089 -51.3641 -48.4089 35.9297 GPRESSAVG: 47442000 -73.782 -25.9935 -51.6919 -24.8567 27.3852 -48.1657 -52.0671 -47.3491 34.7135 TIMING: 47442000 CPU: 84830.9, 0.00971862/step Wall: 84830.9, 0.00971862/step, 6.90562 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47442000 1959.1682 10452.1782 6930.1503 96.3034 -81325.8913 569.0154 0.0000 0.0000 24302.7142 -37016.3615 308.8421 -61319.0758 -36833.0978 310.0365 -268.4337 -245.5987 351028.6839 -3.7623 -3.8944 PRESSURE: 47442500 -137.818 199.023 -36.8767 199.023 -270.636 -26.8311 -36.8767 -26.8311 -208.164 GPRESSURE: 47442500 -198.673 213.48 -72.7935 17.4113 -176.724 -213.391 104.84 -58.5445 -107.323 PRESSAVG: 47442500 0.511445 36.5302 34.1283 36.5302 -49.3398 -88.5166 34.1283 -88.5166 1.21337 GPRESSAVG: 47442500 1.4864 37.2948 33.6771 35.6742 -50.2189 -88.1193 35.7047 -89.6232 0.598847 TIMING: 47442500 CPU: 84835.8, 0.00974489/step Wall: 84835.8, 0.00974489/step, 6.92293 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47442500 1895.6736 10408.8736 6907.4979 92.4749 -81144.5400 582.2898 0.0000 0.0000 24530.3808 -36727.3494 311.7353 -61257.7303 -36547.6292 311.4479 -205.5395 -160.9064 350541.7400 -15.8716 -16.0445 LDB: ============= START OF LOAD BALANCING ============== 84838 LDB: ============== END OF LOAD BALANCING =============== 84838 LDB: =============== DONE WITH MIGRATION ================ 84838 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84838.4 LDB: Largest compute 100 load 0.045913 is 13.9% of average load 0.329778 LDB: Average compute 0.012485 is 3.8% of average load 0.329778 LDB: TIME 84838.4 LOAD: AVG 0.329778 MAX 0.356258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84838.4 LOAD: AVG 0.329778 MAX 0.356258 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84838.4 LOAD: AVG 0.329778 MAX 0.349362 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84838.4 LDB: =============== DONE WITH MIGRATION ================ 84838.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47443000 -206.829 256.506 -227.721 256.506 -519.596 -152.336 -227.721 -152.336 308.764 GPRESSURE: 47443000 -219.913 286.419 -125.201 168.401 -445.047 -91.7255 -262.072 -226.176 294.94 PRESSAVG: 47443000 -7.95014 -19.2903 -20.2887 -19.2903 33.2534 2.98985 -20.2887 2.98985 -30.2361 GPRESSAVG: 47443000 -7.31199 -19.4061 -21.3698 -19.0092 33.2499 3.02185 -19.9359 2.65188 -31.9881 TIMING: 47443000 CPU: 84840.7, 0.00978187/step Wall: 84840.7, 0.00978187/step, 6.94785 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47443000 1929.1885 10447.6775 6852.9771 90.9733 -81257.3977 616.0261 0.0000 0.0000 24476.8709 -36843.6843 311.0553 -61320.5552 -36669.8912 311.0501 -139.2200 -123.3398 350242.3158 -1.6443 -2.0167 PRESSURE: 47443500 -364.812 200.741 -33.4292 200.741 33.4539 -62.0683 -33.4292 -62.0683 -75.0285 GPRESSURE: 47443500 -169.609 231.731 36.8562 102.588 -24.645 16.7258 -0.808168 -114.752 -83.1783 PRESSAVG: 47443500 29.3959 18.7561 -34.728 18.7561 -89.5119 -19.1232 -34.728 -19.1232 -30.8011 GPRESSAVG: 47443500 28.8243 18.4384 -32.9804 19.903 -89.1447 -18.7563 -35.0263 -19.9278 -28.5651 TIMING: 47443500 CPU: 84845.6, 0.0098269/step Wall: 84845.6, 0.0098269/step, 6.97846 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47443500 1952.6216 10420.1627 6819.3078 94.8803 -81478.6538 693.4629 0.0000 0.0000 24354.2137 -37144.0048 309.4965 -61498.2186 -36963.4662 310.2828 -135.4621 -92.4774 349110.5171 -30.3057 -29.6285 PRESSURE: 47444000 13.0987 -116.544 -165.546 -116.544 -491.181 232.772 -165.546 232.772 -179.486 GPRESSURE: 47444000 46.1765 -221.655 -38.1788 -185.343 -397.287 100.794 -87.1076 81.146 -193.452 PRESSAVG: 47444000 -4.24493 -67.4772 -48.029 -67.4772 5.50384 29.3173 -48.029 29.3173 1.04624 GPRESSAVG: 47444000 -3.6524 -68.4405 -48.0139 -65.2824 4.07906 29.8194 -47.6466 29.9725 2.64665 TIMING: 47444000 CPU: 84850.5, 0.0098347/step Wall: 84850.5, 0.0098347/step, 6.98263 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47444000 1821.3242 10316.1144 6815.4390 79.2034 -81349.6320 509.4865 0.0000 0.0000 24436.4792 -37371.5853 310.5420 -61808.0645 -37184.1172 309.2931 -219.1893 -181.5207 349606.7651 0.7684 1.0244 LDB: ============= START OF LOAD BALANCING ============== 84853.7 LDB: ============== END OF LOAD BALANCING =============== 84853.7 LDB: =============== DONE WITH MIGRATION ================ 84853.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84854.1 LDB: Largest compute 107 load 0.043747 is 13.3% of average load 0.329368 LDB: Average compute 0.012447 is 3.8% of average load 0.329368 LDB: TIME 84854.1 LOAD: AVG 0.329368 MAX 0.357444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84854.1 LOAD: AVG 0.329368 MAX 0.357444 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84854.1 LOAD: AVG 0.329368 MAX 0.348215 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84854.1 LDB: =============== DONE WITH MIGRATION ================ 84854.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47444500 -589.766 -66.2985 234.45 -66.2985 -121.882 -84.994 234.45 -84.994 -245.021 GPRESSURE: 47444500 -539.434 -174.949 139.734 -61.7557 -14.181 103.965 59.226 -30.7347 -392.335 PRESSAVG: 47444500 -79.8891 -3.15709 -12.3573 -3.15709 37.5817 -42.1912 -12.3573 -42.1912 -5.11865 GPRESSAVG: 47444500 -80.9688 -1.90544 -11.5014 -3.46076 37.6569 -41.9462 -11.8751 -43.1201 -7.09486 TIMING: 47444500 CPU: 84855.4, 0.00974391/step Wall: 84855.4, 0.00974391/step, 6.91682 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47444500 1911.8749 10347.6349 6809.2318 102.8102 -81728.8597 651.8141 0.0000 0.0000 24514.2276 -37391.2661 311.5300 -61905.4937 -37209.4142 308.3936 -318.8898 -315.3165 350609.8576 -15.8087 -16.8023 WRITING COORDINATES TO DCD FILE AT STEP 47445000 WRITING COORDINATES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47445000 -310.44 134.8 -17.3132 134.8 411.523 -319.892 -17.3132 -319.892 727.029 GPRESSURE: 47445000 -176.58 -22.0216 -40.4567 216.11 304.228 -284.751 38.1186 -237.707 712.037 PRESSAVG: 47445000 -6.08421 -9.35544 -35.0441 -9.35544 43.7606 -73.8501 -35.0441 -73.8501 10.2249 GPRESSAVG: 47445000 -7.10171 -9.17504 -33.2369 -6.79122 44.1945 -73.2257 -35.5232 -75.318 9.76409 TIMING: 47445000 CPU: 84860.4, 0.00999505/step Wall: 84860.4, 0.00999505/step, 7.09371 hours remaining, 3952.000000 MB of memory 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 1932.5928 10403.9026 6832.8925 101.4877 -81327.5767 502.8031 0.0000 0.0000 24507.2802 -37046.6177 311.4417 -61553.8979 -36873.2744 309.6672 276.0375 279.8951 349433.0906 15.9671 15.6190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47445000 PRESSURE: 47445500 -171.013 -174.102 -9.8986 -174.102 -615.068 395.693 -9.8986 395.693 -340.249 GPRESSURE: 47445500 -185.78 -167.579 103.12 -125.071 -468.997 434.284 -159.547 335.708 -327.691 PRESSAVG: 47445500 0.635379 -54.5716 15.7776 -54.5716 -25.6603 -55.3523 15.7776 -55.3523 -0.178961 GPRESSAVG: 47445500 -0.268271 -53.7672 14.128 -55.2851 -26.3648 -53.8453 16.0235 -55.104 0.000583829 TIMING: 47445500 CPU: 84865.3, 0.00977133/step Wall: 84865.3, 0.00977133/step, 6.93357 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47445500 1933.7944 10423.8598 6843.3535 92.8968 -80873.2498 287.4687 0.0000 0.0000 24340.0576 -36951.8191 309.3166 -61291.8766 -36773.1692 310.2909 -375.4435 -327.4892 351167.3142 -8.4013 -8.8775 LDB: ============= START OF LOAD BALANCING ============== 84869.4 LDB: ============== END OF LOAD BALANCING =============== 84869.4 LDB: =============== DONE WITH MIGRATION ================ 84869.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84869.8 LDB: Largest compute 95 load 0.043844 is 13.3% of average load 0.329594 LDB: Average compute 0.012449 is 3.8% of average load 0.329594 LDB: TIME 84869.8 LOAD: AVG 0.329594 MAX 0.358213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84869.8 LOAD: AVG 0.329594 MAX 0.358213 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84869.8 LOAD: AVG 0.329594 MAX 0.348696 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84869.8 LDB: =============== DONE WITH MIGRATION ================ 84869.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47446000 -222.806 -69.2659 147.135 -69.2659 412.652 -141.248 147.135 -141.248 -144.893 GPRESSURE: 47446000 -252.888 -65.0934 55.5012 -68.4567 375.142 -198.687 182.154 -136.157 -78.7049 PRESSAVG: 47446000 48.358 26.8893 -23.7615 26.8893 -34.8367 -12.2097 -23.7615 -12.2097 9.81643 GPRESSAVG: 47446000 49.1646 25.9893 -23.2587 25.4302 -34.8599 -13.2295 -24.7127 -11.051 10.3544 TIMING: 47446000 CPU: 84870.1, 0.00974212/step Wall: 84870.1, 0.00974212/step, 6.91149 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47446000 1985.1416 10472.3251 6861.9921 96.5070 -81496.6462 691.9741 0.0000 0.0000 24627.4887 -36761.2175 312.9693 -61388.7062 -36590.0558 311.6106 14.9843 14.5163 351016.9817 7.7792 8.2197 PRESSURE: 47446500 -767.395 -101.109 -144.002 -101.109 -333.624 230.319 -144.002 230.319 -384.908 GPRESSURE: 47446500 -676.39 -108.219 -81.2015 -116.905 -393.62 194.414 -151.316 231.35 -402.378 PRESSAVG: 47446500 -11.0797 44.9311 -23.5753 44.9311 -31.5613 -32.9413 -23.5753 -32.9413 6.7936 GPRESSAVG: 47446500 -8.77957 42.2757 -22.1033 44.258 -31.2488 -31.2157 -21.0257 -33.2109 5.89269 TIMING: 47446500 CPU: 84875, 0.00973236/step Wall: 84875, 0.00973236/step, 6.90321 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47446500 1999.7603 10384.0621 6868.1654 96.3463 -81196.9246 458.5675 0.0000 0.0000 24327.6844 -37062.3386 309.1594 -61390.0230 -36888.0175 311.4961 -495.3091 -490.7962 351138.0194 -11.9492 -11.3786 PRESSURE: 47447000 -44.4928 -55.3064 19.1062 -55.3064 -33.8108 99.1057 19.1062 99.1057 331.568 GPRESSURE: 47447000 39.2428 -121.496 -88.2502 107.333 -42.9894 119.602 113.539 -42.7777 325.526 PRESSAVG: 47447000 37.884 -20.3215 -13.1153 -20.3215 -67.7026 -49.1061 -13.1153 -49.1061 16.1293 GPRESSAVG: 47447000 37.6352 -20.4269 -14.235 -21.7746 -68.662 -50.0828 -14.3308 -48.7667 16.9053 TIMING: 47447000 CPU: 84879.9, 0.00968051/step Wall: 84879.9, 0.00968051/step, 6.8651 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47447000 1921.9383 10423.0495 6813.1826 82.1749 -81236.0671 471.2850 0.0000 0.0000 24261.3782 -37263.0586 308.3168 -61524.4368 -37087.0216 309.4734 84.4216 107.2599 351405.8501 -4.5631 -4.7071 LDB: ============= START OF LOAD BALANCING ============== 84885 LDB: ============== END OF LOAD BALANCING =============== 84885 LDB: =============== DONE WITH MIGRATION ================ 84885 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84885.4 LDB: Largest compute 2632 load 0.041816 is 12.7% of average load 0.329846 LDB: Average compute 0.012466 is 3.8% of average load 0.329846 LDB: TIME 84885.4 LOAD: AVG 0.329846 MAX 0.360479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84885.4 LOAD: AVG 0.329846 MAX 0.360479 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84885.4 LOAD: AVG 0.329846 MAX 0.349101 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84885.4 LDB: =============== DONE WITH MIGRATION ================ 84885.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47447500 -359.608 122.371 -131.189 122.371 814.857 -434.289 -131.189 -434.289 115.313 GPRESSURE: 47447500 -227.996 -28.3424 -50.3772 161.588 744.206 -500.881 -234.549 -227.902 102.49 PRESSAVG: 47447500 -37.919 36.1339 42.9258 36.1339 10.1451 -31.3272 42.9258 -31.3272 -5.42008 GPRESSAVG: 47447500 -37.7438 35.1794 42.3773 36.6761 9.52085 -30.6625 43.2892 -32.4769 -4.41456 TIMING: 47447500 CPU: 84884.7, 0.00977598/step Wall: 84884.7, 0.00977598/step, 6.93144 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47447500 1867.9440 10418.8217 6826.8078 102.8974 -81350.7193 714.7824 0.0000 0.0000 24471.0445 -36948.4214 310.9812 -61419.4659 -36767.7167 310.4162 190.1874 206.2336 351666.9027 -11.0647 -10.8792 PRESSURE: 47448000 58.7598 125.113 255.136 125.113 -10.1161 -44.3089 255.136 -44.3089 79.4016 GPRESSURE: 47448000 62.8841 178.838 238.734 98.4995 -13.2558 -40.0086 41.0092 97.359 123.516 PRESSAVG: 47448000 15.2228 13.7035 46.9449 13.7035 -60.1707 -68.236 46.9449 -68.236 -2.91055 GPRESSAVG: 47448000 14.7173 11.7943 47.7648 12.1597 -57.5971 -68.3813 46.689 -67.0495 -3.06808 TIMING: 47448000 CPU: 84889.6, 0.00968971/step Wall: 84889.6, 0.00968971/step, 6.86893 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47448000 1903.2665 10438.7606 6797.8053 91.4765 -81526.4642 603.6865 0.0000 0.0000 24405.4740 -37285.9948 310.1479 -61691.4688 -37106.7071 309.6507 42.6818 57.7147 349739.3349 -15.9528 -15.3160 PRESSURE: 47448500 -91.1634 -307.614 -85.8318 -307.614 139.099 -377.674 -85.8318 -377.674 -6.60028 GPRESSURE: 47448500 -38.5156 -273.449 -204.832 -292.37 141.917 -258.976 -135.297 -512.528 25.2046 PRESSAVG: 47448500 27.2346 9.91804 28.1665 9.91804 -31.8561 -53.3353 28.1665 -53.3353 15.2202 GPRESSAVG: 47448500 25.9563 10.3841 28.6746 9.53872 -32.1672 -53.7885 28.1429 -53.6928 16.9486 TIMING: 47448500 CPU: 84894.5, 0.0098171/step Wall: 84894.5, 0.0098171/step, 6.95787 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47448500 1878.8851 10405.4056 6834.4931 80.3994 -81435.7239 642.3762 0.0000 0.0000 24419.7313 -37174.4332 310.3291 -61594.1645 -36993.7393 309.8501 13.7785 42.8686 350355.9232 3.5329 3.5792 LDB: ============= START OF LOAD BALANCING ============== 84900.6 LDB: ============== END OF LOAD BALANCING =============== 84900.6 LDB: =============== DONE WITH MIGRATION ================ 84900.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84901 LDB: Largest compute 100 load 0.046685 is 14.1% of average load 0.331312 LDB: Average compute 0.012506 is 3.8% of average load 0.331312 LDB: TIME 84901 LOAD: AVG 0.331312 MAX 0.358212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84901 LOAD: AVG 0.331312 MAX 0.358212 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84901 LOAD: AVG 0.331312 MAX 0.350111 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84901 LDB: =============== DONE WITH MIGRATION ================ 84901 Info: useSync: 1 useProxySync: 0 PRESSURE: 47449000 -201.078 -510.553 124.065 -510.553 217.873 499.502 124.065 499.502 -91.287 GPRESSURE: 47449000 -306.609 -509.158 88.5691 -422.197 276.625 522.976 32.2597 434.896 41.6294 PRESSAVG: 47449000 3.51858 9.76102 82.6563 9.76102 -42.0743 -5.80406 82.6563 -5.80406 -16.5541 GPRESSAVG: 47449000 4.48583 7.86633 81.5493 8.75841 -41.94 -6.85028 81.4234 -6.09831 -15.9854 TIMING: 47449000 CPU: 84899.4, 0.00981284/step Wall: 84899.4, 0.00981284/step, 6.95349 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47449000 1942.8392 10444.0149 6829.9640 97.4619 -81451.6202 654.6343 0.0000 0.0000 24530.8721 -36951.8336 311.7415 -61482.7058 -36779.1194 310.0326 -24.8307 3.8817 349091.4039 -18.3699 -17.8132 PRESSURE: 47449500 176.233 -200.829 46.5014 -200.829 206.384 -72.712 46.5014 -72.712 533.561 GPRESSURE: 47449500 286.469 -8.31939 227.37 86.9333 153.254 -30.1365 175.505 -140.102 527.612 PRESSAVG: 47449500 -12.6555 -30.3916 81.625 -30.3916 1.63158 -33.2147 81.625 -33.2147 0.786181 GPRESSAVG: 47449500 -12.4531 -32.6644 82.25 -28.0256 0.212085 -32.0297 81.8627 -35.5067 0.64933 TIMING: 47449500 CPU: 84904.3, 0.00978786/step Wall: 84904.3, 0.00978786/step, 6.93443 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47449500 1904.8445 10461.1315 6841.6466 69.8220 -81462.7691 748.0631 0.0000 0.0000 24443.5268 -36993.7346 310.6315 -61437.2614 -36815.7741 310.7271 305.3931 322.4449 349804.8143 -3.4126 -3.8639 WRITING COORDINATES TO DCD FILE AT STEP 47450000 WRITING COORDINATES TO RESTART FILE AT STEP 47450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47450000 218.174 47.8219 -138.616 47.8219 24.0218 89.1946 -138.616 89.1946 659.198 GPRESSURE: 47450000 169.989 117.19 -267.772 15.2631 160.505 24.1044 -186.834 156.415 562.509 PRESSAVG: 47450000 40.9788 -26.3297 25.5665 -26.3297 -49.4777 2.38239 25.5665 2.38239 -15.7691 GPRESSAVG: 47450000 40.8742 -25.9496 24.3329 -26.9259 -47.5272 2.42449 25.566 3.09629 -14.188 TIMING: 47450000 CPU: 84909.2, 0.00972694/step Wall: 84909.2, 0.00972694/step, 6.88991 hours remaining, 3952.000000 MB of memory 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 1940.7251 10357.2783 6851.3213 82.4718 -81492.9502 676.4232 0.0000 0.0000 24251.2252 -37333.5055 308.1877 -61584.7306 -37152.0273 309.7310 300.4648 297.6674 351809.3769 -8.0893 -6.9470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47450000 PRESSURE: 47450500 -206.688 186.675 -76.4506 186.675 -173.727 -97.7121 -76.4506 -97.7121 503.655 GPRESSURE: 47450500 -255.14 119.159 -52.5806 171.071 -27.3213 -71.4176 -103.879 -222.558 483.66 PRESSAVG: 47450500 -37.0994 27.9944 37.098 27.9944 50.5479 4.93171 37.098 4.93171 11.9202 GPRESSAVG: 47450500 -35.6516 26.1051 35.9069 31.4035 49.4106 4.89193 35.146 4.96839 12.3817 TIMING: 47450500 CPU: 84914, 0.00974434/step Wall: 84914, 0.00974434/step, 6.90089 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47450500 1917.5942 10353.6283 6896.5799 98.0964 -81517.6812 923.4265 0.0000 0.0000 24379.2714 -36949.0844 309.8150 -61328.3558 -36777.8002 310.1809 41.0800 67.0662 351443.3404 8.4562 8.7136 LDB: ============= START OF LOAD BALANCING ============== 84916.2 LDB: ============== END OF LOAD BALANCING =============== 84916.2 LDB: =============== DONE WITH MIGRATION ================ 84916.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84916.6 LDB: Largest compute 100 load 0.044379 is 13.5% of average load 0.328709 LDB: Average compute 0.012386 is 3.8% of average load 0.328709 LDB: TIME 84916.6 LOAD: AVG 0.328709 MAX 0.352006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84916.6 LOAD: AVG 0.328709 MAX 0.352006 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84916.6 LOAD: AVG 0.328709 MAX 0.348053 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84916.6 LDB: =============== DONE WITH MIGRATION ================ 84916.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47451000 539.58 60.6122 334.633 60.6122 -13.1822 1.55496 334.633 1.55496 121.625 GPRESSURE: 47451000 498.473 -67.3472 392.483 129.524 70.8704 18.9404 149.474 -19.9079 110.406 PRESSAVG: 47451000 -25.0559 10.0234 -38.3834 10.0234 6.04124 10.9523 -38.3834 10.9523 5.88164 GPRESSAVG: 47451000 -26.9471 10.4897 -38.4574 8.83504 5.90079 10.4645 -36.9147 10.3801 7.40832 TIMING: 47451000 CPU: 84918.9, 0.00974674/step Wall: 84918.9, 0.00974673/step, 6.90123 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47451000 1892.5057 10415.2943 6837.4403 83.9953 -81300.6346 686.3344 0.0000 0.0000 24420.8671 -36964.1975 310.3436 -61385.0646 -36783.7013 310.3119 216.0077 226.5833 351278.1291 -4.3777 -4.5460 PRESSURE: 47451500 -184.108 -117.176 -301.682 -117.176 -20.363 -205.053 -301.682 -205.053 -350.14 GPRESSURE: 47451500 -260.843 -21.0589 -386.86 -216.722 169.21 -182.279 -342.733 -98.944 -364.091 PRESSAVG: 47451500 -19.575 -27.5792 -73.4752 -27.5792 15.6223 -16.3813 -73.4752 -16.3813 19.7785 GPRESSAVG: 47451500 -19.3191 -29.3948 -74.1928 -28.0435 17.4459 -13.6865 -72.9385 -16.9944 19.8551 TIMING: 47451500 CPU: 84923.7, 0.00969048/step Wall: 84923.7, 0.00969048/step, 6.86005 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47451500 1941.7543 10411.3505 6875.7478 88.2019 -81171.4927 414.2061 0.0000 0.0000 24454.8575 -36985.3745 310.7755 -61440.2320 -36810.3195 309.9066 -184.8705 -151.9083 351092.7020 5.2753 5.9940 PRESSURE: 47452000 -132.523 -298.299 22.5888 -298.299 -197.977 73.7253 22.5888 73.7253 111.277 GPRESSURE: 47452000 -203.884 -295.705 0.181849 -497.166 -100.185 -36.6707 115.477 55.3601 146.252 PRESSAVG: 47452000 17.9019 -8.83646 -14.38 -8.83646 -14.7794 -54.6133 -14.38 -54.6133 2.09322 GPRESSAVG: 47452000 19.4743 -7.67436 -13.6524 -11.3467 -15.1159 -55.1654 -15.861 -54.0065 3.56861 TIMING: 47452000 CPU: 84928.6, 0.00973524/step Wall: 84928.6, 0.00973524/step, 6.89039 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47452000 1899.7385 10392.1520 6902.3318 88.2927 -81485.6164 604.6325 0.0000 0.0000 24279.7452 -37318.7237 308.5502 -61598.4690 -37158.6755 309.9611 -73.0740 -52.6053 349323.6012 1.7386 2.6423 LDB: ============= START OF LOAD BALANCING ============== 84931.8 LDB: ============== END OF LOAD BALANCING =============== 84931.8 LDB: =============== DONE WITH MIGRATION ================ 84931.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84932.2 LDB: Largest compute 100 load 0.049741 is 15.0% of average load 0.330506 LDB: Average compute 0.012449 is 3.8% of average load 0.330506 LDB: TIME 84932.2 LOAD: AVG 0.330506 MAX 0.359282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84932.2 LOAD: AVG 0.330506 MAX 0.359282 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84932.2 LOAD: AVG 0.330506 MAX 0.349557 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84932.2 LDB: =============== DONE WITH MIGRATION ================ 84932.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47452500 167.27 -77.0209 -210.697 -77.0209 335.381 -144.891 -210.697 -144.891 1077.59 GPRESSURE: 47452500 263.651 -36.9139 -179.656 -125.656 422.298 -4.50986 -249.566 -184.922 989.03 PRESSAVG: 47452500 50.0719 -12.8563 -59.8312 -12.8563 -70.1325 11.6427 -59.8312 11.6427 -17.0582 GPRESSAVG: 47452500 50.818 -12.4706 -59.3151 -13.1454 -68.2443 11.5631 -59.6653 11.1924 -19.2795 TIMING: 47452500 CPU: 84933.5, 0.00971269/step Wall: 84933.5, 0.00971269/step, 6.87308 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47452500 1857.5888 10289.8814 6885.9323 85.7520 -81501.3472 675.9868 0.0000 0.0000 24242.1450 -37464.0608 308.0723 -61706.2058 -37282.9091 308.7722 526.7465 558.3265 349256.8893 -12.3729 -12.2353 PRESSURE: 47453000 45.3178 60.9222 -299.234 60.9222 795.263 -391.751 -299.234 -391.751 188.99 GPRESSURE: 47453000 56.4639 59.3844 -320.444 -62.6008 670.771 -338.575 -477.995 -443.777 352.515 PRESSAVG: 47453000 -29.529 10.4948 -8.50094 10.4948 41.0467 -6.95788 -8.50094 -6.95788 -10.7311 GPRESSAVG: 47453000 -30.0383 9.38807 -9.54243 10.5133 40.3351 -7.51918 -8.10869 -6.26796 -8.46423 TIMING: 47453000 CPU: 84938.3, 0.00972203/step Wall: 84938.3, 0.00972203/step, 6.87834 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47453000 1911.5719 10337.4451 6842.8498 91.6453 -81937.5491 996.9556 0.0000 0.0000 24486.6571 -37270.4241 311.1796 -61757.0812 -37095.8977 309.5888 343.1903 359.9169 350620.6265 0.2622 0.6109 PRESSURE: 47453500 272.217 -62.8453 163.603 -62.8453 -250.173 391.515 163.603 391.515 581.091 GPRESSURE: 47453500 233.571 12.4888 170.097 -54.2053 -226.058 296.184 159.857 275.022 693.449 PRESSAVG: 47453500 -51.5092 -1.97696 -31.3603 -1.97696 49.624 12.5939 -31.3603 12.5939 14.1602 GPRESSAVG: 47453500 -54.1326 -1.13875 -32.6444 0.174467 50.4202 11.8862 -29.8767 11.3955 14.5315 TIMING: 47453500 CPU: 84943.2, 0.00971094/step Wall: 84943.2, 0.00971093/step, 6.86914 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47453500 1906.1580 10327.0010 6851.8057 91.7951 -81323.9262 636.4757 0.0000 0.0000 24446.5547 -37064.1359 310.6700 -61510.6906 -36884.1156 309.4100 201.0448 233.6543 351417.6131 4.0917 3.6064 LDB: ============= START OF LOAD BALANCING ============== 84947.3 LDB: ============== END OF LOAD BALANCING =============== 84947.3 LDB: =============== DONE WITH MIGRATION ================ 84947.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84947.7 LDB: Largest compute 100 load 0.045592 is 13.8% of average load 0.330703 LDB: Average compute 0.012456 is 3.8% of average load 0.330703 LDB: TIME 84947.7 LOAD: AVG 0.330703 MAX 0.353943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84947.7 LOAD: AVG 0.330703 MAX 0.353943 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84947.7 LOAD: AVG 0.330703 MAX 0.349827 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84947.7 LDB: =============== DONE WITH MIGRATION ================ 84947.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47454000 -201.521 -31.8611 238.458 -31.8611 -199.591 95.0388 238.458 95.0388 -255.513 GPRESSURE: 47454000 -275.832 186.755 184.461 -7.95373 -62.2144 150.925 207.41 -103.617 -308.882 PRESSAVG: 47454000 3.43839 10.8516 19.9676 10.8516 53.6922 0.650413 19.9676 0.650413 22.2385 GPRESSAVG: 47454000 4.82936 10.7896 19.0777 10.9246 51.9873 0.337146 17.874 0.495592 21.4554 TIMING: 47454000 CPU: 84948.1, 0.00975562/step Wall: 84948.1, 0.00975562/step, 6.89939 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47454000 1895.3881 10380.2666 6845.0491 86.6692 -81171.1145 428.2671 0.0000 0.0000 24418.0123 -37117.4621 310.3073 -61535.4744 -36943.0343 310.6360 -218.8749 -215.6427 350075.9085 26.4563 26.0907 PRESSURE: 47454500 -394.507 -91.0043 626.633 -91.0043 -737.489 -146.006 626.633 -146.006 -33.8499 GPRESSURE: 47454500 -173.691 -109.689 631.46 -177.036 -846.328 -125.133 431.873 -48.9772 -126.692 PRESSAVG: 47454500 54.6921 -0.885883 -5.06842 -0.885883 -54.2771 -40.4561 -5.06842 -40.4561 8.41692 GPRESSAVG: 47454500 55.3705 -0.199851 -4.38831 -0.299161 -54.1738 -40.0314 -3.82067 -39.5555 7.43589 TIMING: 47454500 CPU: 84952.9, 0.00970804/step Wall: 84952.9, 0.00970804/step, 6.86439 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47454500 1934.8216 10528.4814 6847.7283 93.0709 -81633.5073 657.6020 0.0000 0.0000 24610.7526 -36961.0505 312.7566 -61571.8032 -36790.5498 310.4980 -388.6154 -382.2369 349141.4473 2.9440 2.8775 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 -73.2131 257.692 -56.5948 257.692 -541.289 -69.1155 -56.5948 -69.1155 -459.39 GPRESSURE: 47455000 -103.644 197.541 -68.7887 229.3 -529.233 -195.655 36.3668 -84.4759 -352.321 PRESSAVG: 47455000 51.8804 46.8517 8.77788 46.8517 -11.3264 -0.34322 8.77788 -0.34322 19.4351 GPRESSAVG: 47455000 50.8556 48.796 7.33238 48.5664 -11.3596 -0.575998 9.32861 -0.48188 20.3731 TIMING: 47455000 CPU: 84957.8, 0.0096652/step Wall: 84957.8, 0.0096652/step, 6.83276 hours remaining, 3952.000000 MB of memory 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 1992.4457 10430.3690 6815.4313 87.9943 -81217.6512 561.9207 0.0000 0.0000 24461.6520 -36867.8381 310.8619 -61329.4901 -36695.4284 311.0604 -357.9640 -328.3995 351237.2807 19.9963 19.9564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47455000 LDB: ============= START OF LOAD BALANCING ============== 84963 LDB: ============== END OF LOAD BALANCING =============== 84963 LDB: =============== DONE WITH MIGRATION ================ 84963 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84963.4 LDB: Largest compute 107 load 0.044005 is 13.3% of average load 0.329787 LDB: Average compute 0.012483 is 3.8% of average load 0.329787 LDB: TIME 84963.4 LOAD: AVG 0.329787 MAX 0.361425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84963.4 LOAD: AVG 0.329787 MAX 0.361425 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84963.4 LOAD: AVG 0.329787 MAX 0.349403 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84963.4 LDB: =============== DONE WITH MIGRATION ================ 84963.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47455500 133.448 -228.478 133.596 -228.478 -108.993 -203.178 133.596 -203.178 -386.976 GPRESSURE: 47455500 274.227 -251.322 29.5998 -223.846 -200.564 -276.769 45.6879 -209.211 -436.448 PRESSAVG: 47455500 15.5664 15.8066 -2.46497 15.8066 -11.2461 53.2731 -2.46497 53.2731 -1.21803 GPRESSAVG: 47455500 15.51 13.2407 -2.75081 15.858 -13.0607 54.2766 -3.80793 51.3078 -2.21587 TIMING: 47455500 CPU: 84962.7, 0.00996792/step Wall: 84962.7, 0.00996791/step, 7.04538 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47455500 1948.4271 10581.6635 6970.1313 102.1265 -81283.4485 425.6075 0.0000 0.0000 24387.6728 -36867.8198 309.9217 -61255.4926 -36698.3701 311.9215 -120.8404 -120.9281 349739.2494 1.0341 0.0778 PRESSURE: 47456000 244.275 -122.47 151.198 -122.47 -422.382 83.7729 151.198 83.7729 -256.69 GPRESSURE: 47456000 317.932 -104.975 86.4851 -74.2225 -392.477 54.0419 407.722 10.9271 -297.188 PRESSAVG: 47456000 70.9134 -35.8502 -47.8969 -35.8502 -37.9119 7.14407 -47.8969 7.14407 13.7803 GPRESSAVG: 47456000 71.2319 -35.2635 -46.4069 -34.6362 -37.2131 6.17381 -47.5411 8.5067 13.794 TIMING: 47456000 CPU: 84967.6, 0.00970955/step Wall: 84967.6, 0.00970955/step, 6.86142 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47456000 1892.8058 10472.4878 6844.7467 80.3633 -81155.5129 522.1257 0.0000 0.0000 24418.7697 -36924.2140 310.3169 -61342.9837 -36745.4797 310.9167 -144.9323 -123.9110 350414.7017 15.5939 15.9376 PRESSURE: 47456500 864.573 -477.466 263.223 -477.466 598.188 -224.442 263.223 -224.442 257.218 GPRESSURE: 47456500 717.711 -389.011 153.873 -379.698 634.117 -253.611 59.3102 -219.772 467.408 PRESSAVG: 47456500 -4.45903 -48.1011 82.4755 -48.1011 -12.891 -23.9824 82.4755 -23.9824 28.1171 GPRESSAVG: 47456500 -5.43201 -46.8541 80.4163 -46.5144 -13.2102 -25.5118 81.0133 -23.4919 26.9868 TIMING: 47456500 CPU: 84972.4, 0.00963775/step Wall: 84972.4, 0.00963775/step, 6.80934 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47456500 1881.3698 10535.4800 6867.5129 86.8625 -81754.0005 878.1155 0.0000 0.0000 24352.6456 -37152.0142 309.4766 -61504.6598 -36991.2973 310.7139 573.3265 606.4120 349353.3846 3.5890 2.7815 LDB: ============= START OF LOAD BALANCING ============== 84978.5 LDB: ============== END OF LOAD BALANCING =============== 84978.5 LDB: =============== DONE WITH MIGRATION ================ 84978.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84978.9 LDB: Largest compute 2528 load 0.046019 is 13.9% of average load 0.331270 LDB: Average compute 0.012497 is 3.8% of average load 0.331270 LDB: TIME 84978.9 LOAD: AVG 0.33127 MAX 0.364424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84978.9 LOAD: AVG 0.33127 MAX 0.364424 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84978.9 LOAD: AVG 0.33127 MAX 0.349982 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84978.9 LDB: =============== DONE WITH MIGRATION ================ 84978.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47457000 303.834 -113.207 -61.6925 -113.207 184.394 -30.8845 -61.6925 -30.8845 92.9658 GPRESSURE: 47457000 436.605 -77.3 -4.86035 -23.5081 119.149 -161.328 -244.387 5.52427 115.475 PRESSAVG: 47457000 39.2157 5.26019 4.42744 5.26019 -15.316 -58.8853 4.42744 -58.8853 5.30938 GPRESSAVG: 47457000 39.4997 6.64905 4.37288 1.86842 -15.1169 -59.3173 5.43428 -58.0274 5.06604 TIMING: 47457000 CPU: 84977.3, 0.00972161/step Wall: 84977.3, 0.00972161/step, 6.86724 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47457000 1941.6362 10398.8940 6825.8130 73.4499 -81566.7242 709.7332 0.0000 0.0000 24354.4062 -37262.7917 309.4990 -61617.1979 -37099.2032 309.1946 193.7312 223.7433 349220.0137 9.7363 9.8163 PRESSURE: 47457500 42.5428 138.483 -162.689 138.483 -345.053 92.2112 -162.689 92.2112 492.163 GPRESSURE: 47457500 49.8457 119.583 -77.8971 68.915 -116.544 6.84684 -159.66 127.672 317.719 PRESSAVG: 47457500 60.1653 -1.75832 -49.1633 -1.75832 5.23751 32.2126 -49.1633 32.2126 28.0933 GPRESSAVG: 47457500 61.6542 -2.28657 -48.291 0.664175 5.70757 31.9884 -49.1111 30.4492 28.2178 TIMING: 47457500 CPU: 84982.1, 0.00966569/step Wall: 84982.1, 0.00966569/step, 6.82639 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47457500 1917.2368 10312.9238 6890.0684 102.7029 -81414.2828 640.6520 0.0000 0.0000 24534.8117 -37015.8871 311.7916 -61550.6988 -36835.9324 311.4208 63.2176 83.6737 349227.9657 31.1654 31.8598 PRESSURE: 47458000 879.405 -219.622 229.779 -219.622 119.403 -298.875 229.779 -298.875 -196.374 GPRESSURE: 47458000 835.582 -109.436 404.103 -195.571 48.0817 -310.52 317.6 -255.283 -27.2764 PRESSAVG: 47458000 66.7075 -17.1642 18.0903 -17.1642 -80.4415 63.7309 18.0903 63.7309 -19.9968 GPRESSAVG: 47458000 65.6333 -18.1057 17.6445 -13.9314 -82.1792 63.5578 19.5471 64.4587 -18.8812 TIMING: 47458000 CPU: 84987, 0.00971533/step Wall: 84987, 0.00971533/step, 6.8601 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47458000 1902.6139 10511.7210 6879.1474 78.3716 -81203.9603 406.6013 0.0000 0.0000 24590.4382 -36835.0670 312.4985 -61425.5052 -36653.7999 311.6957 267.4782 285.4625 349160.3367 -11.2436 -11.8090 PRESSURE: 47458500 71.9366 175.088 163.452 175.088 376.626 -20.8757 163.452 -20.8757 -40.9627 GPRESSURE: 47458500 13.5287 186.003 170.891 143.187 483.962 -51.1123 103.426 191.712 -88.6785 PRESSAVG: 47458500 -24.7976 -33.4527 10.3427 -33.4527 -6.3141 19.0198 10.3427 19.0198 4.66478 GPRESSAVG: 47458500 -24.9417 -34.3734 9.90343 -35.6655 -5.15355 19.5966 9.1614 18.7554 1.99726 TIMING: 47458500 CPU: 84991.8, 0.00968267/step Wall: 84991.8, 0.00968267/step, 6.83569 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47458500 1896.1871 10314.0152 6912.8286 90.2722 -81572.5099 592.5281 0.0000 0.0000 24685.2480 -37081.4307 313.7033 -61766.6787 -36896.9341 311.2726 135.8666 136.2709 350937.3269 -8.8156 -9.3660 LDB: ============= START OF LOAD BALANCING ============== 84994 LDB: ============== END OF LOAD BALANCING =============== 84994 LDB: =============== DONE WITH MIGRATION ================ 84994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 84994.4 LDB: Largest compute 2527 load 0.046669 is 14.1% of average load 0.330609 LDB: Average compute 0.012432 is 3.8% of average load 0.330609 LDB: TIME 84994.4 LOAD: AVG 0.330609 MAX 0.354738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 84994.4 LOAD: AVG 0.330609 MAX 0.354738 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 84994.4 LOAD: AVG 0.330609 MAX 0.34822 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 84994.4 LDB: =============== DONE WITH MIGRATION ================ 84994.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47459000 -353.025 -85.6094 -322.146 -85.6094 15.5436 -151.752 -322.146 -151.752 359.921 GPRESSURE: 47459000 -232.138 -318.38 -172.004 -28.7808 65.9909 -228.084 -358.919 -186.326 276.237 PRESSAVG: 47459000 6.39842 -55.1913 -17.7773 -55.1913 48.5128 36.7822 -17.7773 36.7822 -49.6319 GPRESSAVG: 47459000 6.16507 -55.2188 -16.0442 -54.9193 49.0826 36.2917 -18.673 37.0649 -50.2829 TIMING: 47459000 CPU: 84996.7, 0.00975034/step Wall: 84996.7, 0.00975034/step, 6.88212 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47459000 1975.9096 10361.5202 6909.1700 80.7157 -81607.0104 629.8587 0.0000 0.0000 24491.1309 -37158.7053 311.2365 -61649.8362 -36980.6438 311.3783 7.4800 36.6965 348733.8208 1.7598 1.6549 PRESSURE: 47459500 -270.599 44.9898 18.0672 44.9898 -389.051 393.721 18.0672 393.721 -334.987 GPRESSURE: 47459500 -259.533 65.2035 -40.9425 53.8468 -295.671 355.39 -30.2951 196.832 -307.538 PRESSAVG: 47459500 -50.4951 19.114 8.24106 19.114 23.8205 -26.6068 8.24106 -26.6068 14.1037 GPRESSAVG: 47459500 -52.0434 18.1831 8.81516 19.851 24.713 -28.1219 7.80297 -28.4611 14.9572 TIMING: 47459500 CPU: 85001.6, 0.00981675/step Wall: 85001.6, 0.00981675/step, 6.92763 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47459500 1951.4989 10373.5701 6834.7569 98.9180 -81428.3554 379.7019 0.0000 0.0000 24271.4610 -37518.4486 308.4449 -61789.9097 -37347.7043 309.0410 -331.5459 -287.5807 349100.1525 -4.1903 -4.1244 WRITING COORDINATES TO DCD FILE AT STEP 47460000 WRITING COORDINATES TO RESTART FILE AT STEP 47460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47460000 -377.278 -15.5703 -403.092 -15.5703 -139.439 60.1021 -403.092 60.1021 376.774 GPRESSURE: 47460000 -294.391 -95.1139 -408.732 82.1735 -176.767 142.64 -324.308 -73.7978 408.749 PRESSAVG: 47460000 -50.4774 -5.72026 54.6388 -5.72026 83.6937 -6.98869 54.6388 -6.98869 6.40214 GPRESSAVG: 47460000 -49.3317 -5.08986 52.9253 -5.69045 81.3819 -6.92901 55.0171 -5.99814 6.0242 TIMING: 47460000 CPU: 85006.5, 0.00975254/step Wall: 85006.5, 0.00975254/step, 6.88096 hours remaining, 3952.000000 MB of memory 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 1934.9206 10550.6908 6855.1391 87.1566 -81218.3927 457.9431 0.0000 0.0000 24298.4082 -37034.1344 308.7873 -61332.5426 -36862.8323 308.7504 -46.6476 -20.8026 349990.8765 13.2061 12.6915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47460000 LDB: ============= START OF LOAD BALANCING ============== 85009.6 LDB: ============== END OF LOAD BALANCING =============== 85009.6 LDB: =============== DONE WITH MIGRATION ================ 85009.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85010 LDB: Largest compute 100 load 0.045184 is 13.6% of average load 0.331855 LDB: Average compute 0.012500 is 3.8% of average load 0.331855 LDB: TIME 85010 LOAD: AVG 0.331855 MAX 0.354231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85010 LOAD: AVG 0.331855 MAX 0.354231 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85010 LOAD: AVG 0.331855 MAX 0.351315 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85010 LDB: =============== DONE WITH MIGRATION ================ 85010 Info: useSync: 1 useProxySync: 0 PRESSURE: 47460500 165.527 16.6186 -182.253 16.6186 -150.632 301.348 -182.253 301.348 -239.494 GPRESSURE: 47460500 102.552 -7.61428 -157.444 -47.0728 -250.018 383.986 -291.852 362.182 -56.5432 PRESSAVG: 47460500 -48.2668 -43.6861 24.0522 -43.6861 28.9748 27.2992 24.0522 27.2992 -5.94608 GPRESSAVG: 47460500 -50.0001 -42.5267 23.9261 -42.4514 28.3677 24.7736 24.9163 26.8968 -7.18632 TIMING: 47460500 CPU: 85011.3, 0.00974277/step Wall: 85011.3, 0.00974277/step, 6.87271 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47460500 1896.1191 10363.8253 6900.7487 106.0286 -81673.4928 665.8468 0.0000 0.0000 24327.8290 -37413.0952 309.1612 -61740.9242 -37232.5349 310.1065 -74.8665 -68.0032 350218.8564 -8.4127 -9.6062 PRESSURE: 47461000 553.516 387.556 -29.6038 387.556 802.819 74.3895 -29.6038 74.3895 -764.296 GPRESSURE: 47461000 567.61 475.78 -118.636 317.447 888.559 143 -81.0768 -88.7227 -755.033 PRESSAVG: 47461000 -4.23561 44.0717 -3.80894 44.0717 -26.6686 14.2213 -3.80894 14.2213 -5.2969 GPRESSAVG: 47461000 -3.52169 42.3416 -2.99873 42.7071 -24.6084 16.1895 -2.98461 17.6253 -5.46587 TIMING: 47461000 CPU: 85016.2, 0.0097944/step Wall: 85016.2, 0.0097944/step, 6.90777 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47461000 1850.6107 10535.8520 6913.9291 86.3946 -81777.8205 871.6649 0.0000 0.0000 24290.9267 -37228.4425 308.6923 -61519.3692 -37055.5567 309.2559 197.3466 233.7119 348603.4214 -12.0670 -11.1987 PRESSURE: 47461500 244.037 -27.7535 19.2782 -27.7535 -613.444 -34.2404 19.2782 -34.2404 45.7364 GPRESSURE: 47461500 148.122 -130.452 124.607 -65.8583 -518.663 -70.2353 111.306 -125.65 87.0845 PRESSAVG: 47461500 4.80599 34.7583 -39.0871 34.7583 10.6343 -1.70977 -39.0871 -1.70977 1.55858 GPRESSAVG: 47461500 4.07962 35.9596 -40.9668 36.7036 10.8672 -2.25359 -37.4938 -0.273767 1.76837 TIMING: 47461500 CPU: 85021.1, 0.00969407/step Wall: 85021.1, 0.00969407/step, 6.83566 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47461500 1916.6722 10310.3956 6857.5050 92.8241 -81494.3715 625.8116 0.0000 0.0000 24428.3891 -37262.7739 310.4391 -61691.1630 -37089.4142 309.7366 -107.8902 -94.4853 350759.2169 5.6663 5.5717 LDB: ============= START OF LOAD BALANCING ============== 85025.2 LDB: ============== END OF LOAD BALANCING =============== 85025.2 LDB: =============== DONE WITH MIGRATION ================ 85025.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85025.6 LDB: Largest compute 98 load 0.044192 is 13.5% of average load 0.328514 LDB: Average compute 0.012441 is 3.8% of average load 0.328514 LDB: TIME 85025.6 LOAD: AVG 0.328514 MAX 0.351585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85025.6 LOAD: AVG 0.328514 MAX 0.351585 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85025.6 LOAD: AVG 0.328514 MAX 0.347709 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85025.6 LDB: =============== DONE WITH MIGRATION ================ 85025.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47462000 -24.343 -12.2281 -358.329 -12.2281 -86.1652 11.5726 -358.329 11.5726 328.659 GPRESSURE: 47462000 -44.7698 -75.5496 -244.317 -83.6713 -26.3218 48.6853 -407.235 33.2034 370.126 PRESSAVG: 47462000 -21.4329 21.2981 -63.263 21.2981 -11.9568 -49.358 -63.263 -49.358 -6.41439 GPRESSAVG: 47462000 -20.6413 21.2826 -61.1551 20.243 -14.4873 -49.2062 -62.3185 -48.6794 -6.59871 TIMING: 47462000 CPU: 85025.9, 0.00967136/step Wall: 85025.9, 0.00967136/step, 6.81831 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47462000 1901.2490 10535.0175 6914.4753 105.5350 -81602.3219 817.8744 0.0000 0.0000 24355.0147 -36973.1560 309.5067 -61328.1706 -36794.2947 310.0523 72.7170 99.6780 350727.6951 -13.2680 -13.9091 PRESSURE: 47462500 398.444 -344.585 -146.899 -344.585 73.3798 -267.808 -146.899 -267.808 158.476 GPRESSURE: 47462500 363.874 -379.162 -107.078 -308.144 158.137 -238.462 -103.493 -69.9846 89.7664 PRESSAVG: 47462500 20.0326 4.49963 3.76163 4.49963 0.590696 37.2041 3.76163 37.2041 9.79377 GPRESSAVG: 47462500 19.5886 4.72038 1.06617 5.57825 0.668626 36.6701 4.20904 37.0379 9.61608 TIMING: 47462500 CPU: 85030.7, 0.00963464/step Wall: 85030.7, 0.00963464/step, 6.79108 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47462500 1900.4763 10355.9022 6897.8613 87.2972 -81526.5772 522.9310 0.0000 0.0000 24577.2021 -37184.9072 312.3303 -61762.1093 -36996.1574 310.4977 210.0999 203.9258 349663.7232 10.1390 9.9578 PRESSURE: 47463000 -179.015 -43.0454 -389.812 -43.0454 -255.413 267.587 -389.812 267.587 -91.4652 GPRESSURE: 47463000 -118.062 -58.7936 -336.655 155.056 -277.675 142.705 -376.498 363.947 -6.25033 PRESSAVG: 47463000 -18.8851 3.54332 -31.9521 3.54332 -62.2683 83.9594 -31.9521 83.9594 12.5294 GPRESSAVG: 47463000 -19.5485 2.31196 -30.4325 2.12657 -62.6815 84.8227 -33.1606 88.2983 13.726 TIMING: 47463000 CPU: 85035.6, 0.00966754/step Wall: 85035.6, 0.00966754/step, 6.81293 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47463000 1891.1944 10502.7118 6891.5537 90.8833 -81346.1839 438.6936 0.0000 0.0000 24383.9015 -37147.2457 309.8738 -61531.1472 -36973.5940 310.1647 -175.2975 -133.9957 350029.1035 -22.8747 -22.8346 LDB: ============= START OF LOAD BALANCING ============== 85040.6 LDB: ============== END OF LOAD BALANCING =============== 85040.6 LDB: =============== DONE WITH MIGRATION ================ 85040.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85041 LDB: Largest compute 100 load 0.045949 is 13.9% of average load 0.331405 LDB: Average compute 0.012502 is 3.8% of average load 0.331405 LDB: TIME 85041 LOAD: AVG 0.331405 MAX 0.356733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85041 LOAD: AVG 0.331405 MAX 0.356733 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85041 LOAD: AVG 0.331405 MAX 0.350785 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85041 LDB: =============== DONE WITH MIGRATION ================ 85041 Info: useSync: 1 useProxySync: 0 PRESSURE: 47463500 -517.936 -97.7504 183.217 -97.7504 -389.24 -99.6436 183.217 -99.6436 -185.544 GPRESSURE: 47463500 -541.477 -207.5 139.953 51.9261 -276.113 -23.6786 3.79549 -127.563 -186.95 PRESSAVG: 47463500 7.14491 16.111 -17.5158 16.111 44.1594 14.2796 -17.5158 14.2796 36.7859 GPRESSAVG: 47463500 5.86134 16.6729 -18.06 13.941 44.5673 14.0682 -17.1478 13.4543 37.4431 TIMING: 47463500 CPU: 85040.4, 0.00965711/step Wall: 85040.4, 0.00965711/step, 6.80424 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47463500 1865.4628 10362.7784 6938.3881 84.4637 -81285.7856 427.2753 0.0000 0.0000 24414.7530 -37192.6643 310.2659 -61607.4174 -36999.3886 310.4035 -364.2400 -334.8466 349264.4449 29.3634 29.2906 PRESSURE: 47464000 -51.8708 262.574 289.319 262.574 211.679 93.6724 289.319 93.6724 485.388 GPRESSURE: 47464000 -129.211 98.3526 156.395 259.984 206.241 117.835 366.966 188.995 522.363 PRESSAVG: 47464000 -31.9046 5.15616 18.0706 5.15616 30.0337 80.7374 18.0706 80.7374 1.05604 GPRESSAVG: 47464000 -32.1665 3.46526 18.6114 5.9551 29.4108 80.6742 18.9401 81.2187 1.30739 TIMING: 47464000 CPU: 85045.2, 0.00968605/step Wall: 85045.2, 0.00968605/step, 6.82329 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47464000 1864.6937 10272.0580 6833.9638 89.9311 -81207.3013 497.1800 0.0000 0.0000 24471.5184 -37177.9563 310.9872 -61649.4747 -37003.4259 309.3369 215.0655 199.7975 349959.1493 -0.2716 -0.4828 PRESSURE: 47464500 -3.03384 -190.21 -12.4732 -190.21 -47.5287 76.2089 -12.4732 76.2089 -294.127 GPRESSURE: 47464500 -92.9752 -237.426 -71.6325 -108.583 86.2032 19.2176 82.756 63.0791 -292.332 PRESSAVG: 47464500 -2.80766 14.2572 6.42898 14.2572 47.5682 15.1496 6.42898 15.1496 16.7408 GPRESSAVG: 47464500 -3.79661 12.018 7.04001 15.3784 47.5281 15.55 4.83401 15.2784 17.1519 TIMING: 47464500 CPU: 85050.1, 0.00965049/step Wall: 85050.1, 0.00965049/step, 6.7969 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47464500 1910.3240 10439.2788 6823.1735 87.7676 -81076.9018 392.0337 0.0000 0.0000 24327.0332 -37097.2908 309.1511 -61424.3240 -36924.0412 310.6972 -114.8965 -99.7015 349589.7485 20.5004 20.2945 LDB: ============= START OF LOAD BALANCING ============== 85056.1 LDB: ============== END OF LOAD BALANCING =============== 85056.1 LDB: =============== DONE WITH MIGRATION ================ 85056.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85056.5 LDB: Largest compute 95 load 0.045336 is 13.7% of average load 0.330992 LDB: Average compute 0.012451 is 3.8% of average load 0.330992 LDB: TIME 85056.5 LOAD: AVG 0.330992 MAX 0.364071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85056.5 LOAD: AVG 0.330992 MAX 0.364071 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85056.5 LOAD: AVG 0.330992 MAX 0.348153 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85056.5 LDB: =============== DONE WITH MIGRATION ================ 85056.5 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 -572.987 20.6848 -167.277 20.6848 44.564 -50.8947 -167.277 -50.8947 101.811 GPRESSURE: 47465000 -339.755 -35.9678 -132.952 -30.4965 -99.515 -214.488 -335.685 155.286 118.413 PRESSAVG: 47465000 28.8123 -28.0446 -5.62243 -28.0446 -40.4506 41.8529 -5.62242 41.8529 -25.3238 GPRESSAVG: 47465000 31.0019 -28.7149 -5.53592 -26.248 -43.3704 41.6679 -6.62514 42.51 -25.5916 TIMING: 47465000 CPU: 85054.9, 0.0097495/step Wall: 85054.9, 0.0097495/step, 6.86528 hours remaining, 3952.000000 MB of memory 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 1877.4408 10355.1967 6908.3894 89.9891 -81179.8151 476.3214 0.0000 0.0000 24579.5409 -36892.9368 312.3600 -61472.4777 -36713.3852 310.3895 -142.2040 -106.9521 350549.7455 -12.3207 -12.6533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47465000 PRESSURE: 47465500 -245.414 275.284 93.2114 275.284 56.0454 120.359 93.2114 120.359 -34.1296 GPRESSURE: 47465500 -112.97 391.609 32.434 403.63 65.6568 5.45915 88.2822 267.731 -127.37 PRESSAVG: 47465500 16.0767 -10.974 -28.6223 -10.974 22.6542 55.8448 -28.6223 55.8448 -10.175 GPRESSAVG: 47465500 16.3045 -10.2546 -29.9196 -10.2668 22.7215 57.2783 -27.032 55.3063 -11.1659 TIMING: 47465500 CPU: 85059.8, 0.00975963/step Wall: 85059.8, 0.00975963/step, 6.87105 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47465500 1909.9733 10390.7657 6864.0309 108.6407 -81235.8637 266.9460 0.0000 0.0000 24277.5826 -37417.9245 308.5227 -61695.5072 -37232.6913 310.0007 -74.4995 -58.2278 349767.4198 9.5186 9.2867 PRESSURE: 47466000 -415.309 284.171 171.906 284.171 -184.606 274.882 171.906 274.882 539.981 GPRESSURE: 47466000 -437.962 216.436 204.074 286.68 -228.551 266.446 127.113 57.4417 645.677 PRESSAVG: 47466000 1.58293 5.00127 -13.51 5.00127 42.0699 26.649 -13.51 26.649 -2.09157 GPRESSAVG: 47466000 1.98798 6.06077 -13.8711 4.72083 41.7717 27.0349 -15.2635 23.5874 -1.62739 TIMING: 47466000 CPU: 85064.6, 0.00960658/step Wall: 85064.6, 0.00960659/step, 6.76197 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47466000 1891.5824 10353.5451 6917.8158 92.3067 -81413.3343 539.7788 0.0000 0.0000 24247.2994 -37371.0061 308.1378 -61618.3055 -37191.3970 309.1223 -19.9781 -6.9452 349889.2617 13.8537 14.0441 PRESSURE: 47466500 -146.24 92.2363 365.799 92.2363 69.8661 353.028 365.799 353.028 -464.995 GPRESSURE: 47466500 -117.184 118.738 379.19 115.272 139.577 251.775 348.635 198.561 -513.763 PRESSAVG: 47466500 -42.5082 -49.3933 11.3101 -49.3933 84.2946 10.4032 11.3101 10.4032 34.9 GPRESSAVG: 47466500 -42.1052 -48.8473 10.8064 -50.2175 84.9005 10.4244 11.6468 11.9305 35.9417 TIMING: 47466500 CPU: 85069.5, 0.00975622/step Wall: 85069.5, 0.00975622/step, 6.86594 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47466500 1889.6411 10441.9156 6904.6995 89.8541 -81518.7664 775.3298 0.0000 0.0000 24314.6872 -37102.6391 308.9942 -61417.3263 -36920.4367 309.6321 -180.4563 -163.7899 350304.4619 25.5621 26.2456 LDB: ============= START OF LOAD BALANCING ============== 85071.7 LDB: ============== END OF LOAD BALANCING =============== 85071.7 LDB: =============== DONE WITH MIGRATION ================ 85071.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85072.1 LDB: Largest compute 100 load 0.047525 is 14.4% of average load 0.330918 LDB: Average compute 0.012443 is 3.8% of average load 0.330918 LDB: TIME 85072.1 LOAD: AVG 0.330918 MAX 0.362307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85072.1 LOAD: AVG 0.330918 MAX 0.362307 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85072.1 LOAD: AVG 0.330918 MAX 0.350275 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85072.1 LDB: =============== DONE WITH MIGRATION ================ 85072.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47467000 -3.49391 31.1681 391.544 31.1681 259.481 -34.5238 391.544 -34.5238 450.364 GPRESSURE: 47467000 72.6078 -34.3873 453.309 130.484 152.743 -35.9477 212.872 -64.8993 465.74 PRESSAVG: 47467000 -8.10404 -35.1209 44.7066 -35.1209 33.0673 -63.4644 44.7066 -63.4644 -2.96064 GPRESSAVG: 47467000 -8.56259 -35.1457 44.9634 -33.9837 31.9153 -61.6966 44.1988 -64.3116 -2.92351 TIMING: 47467000 CPU: 85074.4, 0.00973376/step Wall: 85074.4, 0.00973376/step, 6.84878 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47467000 1888.1562 10530.0030 6888.5558 88.3911 -81685.3723 834.5349 0.0000 0.0000 24420.9423 -37034.7889 310.3445 -61455.7312 -36850.1625 310.7178 235.4502 230.3636 348915.5956 7.3342 6.8097 PRESSURE: 47467500 -374.769 -41.9768 -2.60632 -41.9768 -55.9709 -23.5807 -2.60632 -23.5807 -77.5405 GPRESSURE: 47467500 -285.297 -23.5545 151.04 -50.5577 -118.523 46.7538 48.2956 -18.0076 -29.576 PRESSAVG: 47467500 -10.7032 -39.7219 48.2505 -39.7219 32.4856 -55.9345 48.2505 -55.9345 0.440298 GPRESSAVG: 47467500 -11.7654 -38.2653 48.7801 -40.0007 33.529 -58.1382 47.8253 -55.9541 -1.08734 TIMING: 47467500 CPU: 85079.2, 0.00964468/step Wall: 85079.2, 0.00964468/step, 6.78477 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47467500 1894.5893 10503.4594 6934.4329 105.5084 -81744.3929 747.6719 0.0000 0.0000 24486.4754 -37072.2556 311.1773 -61558.7309 -36885.0180 311.0193 -169.4269 -144.4655 350041.5748 7.4075 6.8921 PRESSURE: 47468000 105.529 391.753 157.969 391.753 -249.445 322.636 157.969 322.636 -359.294 GPRESSURE: 47468000 114.134 258.408 -6.30395 485.972 -212.422 251.779 159.218 134.502 -365.067 PRESSAVG: 47468000 -36.574 -15.6106 17.1926 -15.6106 74.8554 38.062 17.1926 38.062 3.92164 GPRESSAVG: 47468000 -37.6767 -16.558 17.3949 -16.015 76.416 39.0482 17.5239 36.6206 3.39556 TIMING: 47468000 CPU: 85084, 0.0097122/step Wall: 85084, 0.00971219/step, 6.83091 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47468000 1915.6980 10505.7193 6924.5684 86.3411 -81200.5261 530.8223 0.0000 0.0000 24590.7378 -36646.6392 312.5023 -61237.3769 -36467.8105 310.6581 -167.7369 -154.4517 350133.6791 14.0677 14.0449 LDB: ============= START OF LOAD BALANCING ============== 85087.2 LDB: ============== END OF LOAD BALANCING =============== 85087.2 LDB: =============== DONE WITH MIGRATION ================ 85087.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85087.6 LDB: Largest compute 2527 load 0.045053 is 13.6% of average load 0.330474 LDB: Average compute 0.012439 is 3.8% of average load 0.330474 LDB: TIME 85087.6 LOAD: AVG 0.330474 MAX 0.356035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85087.6 LOAD: AVG 0.330474 MAX 0.356035 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85087.6 LOAD: AVG 0.330474 MAX 0.34881 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85087.6 LDB: =============== DONE WITH MIGRATION ================ 85087.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47468500 65.5975 48.8323 -236.272 48.8323 -506.368 -72.309 -236.272 -72.309 58.9163 GPRESSURE: 47468500 88.1472 63.178 -196.207 128.122 -410.551 -155.629 -413.29 13.9856 -14.175 PRESSAVG: 47468500 -49.4344 -0.349509 -24.7265 -0.349509 27.2174 8.56661 -24.7265 8.56661 3.94047 GPRESSAVG: 47468500 -49.623 1.44197 -25.0683 -0.363401 26.3267 7.4326 -25.6275 8.27965 3.0785 TIMING: 47468500 CPU: 85088.9, 0.00972713/step Wall: 85088.9, 0.00972713/step, 6.84007 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47468500 1904.0733 10418.7885 6846.2207 98.6228 -81684.7026 723.1456 0.0000 0.0000 24622.8726 -37070.9792 312.9107 -61693.8518 -36891.9306 312.0940 -127.2848 -112.1931 349773.4243 -6.0922 -6.7393 PRESSURE: 47469000 -164.376 15.1247 -263.046 15.1247 251.166 67.8514 -263.046 67.8514 364.677 GPRESSURE: 47469000 -131.87 102.483 -402.552 58.9298 356.753 143.941 -413.276 126.684 276.028 PRESSAVG: 47469000 -49.713 -28.0757 -88.2507 -28.0757 43.8993 16.788 -88.2507 16.788 -17.5694 GPRESSAVG: 47469000 -51.4112 -28.8445 -87.1458 -29.4778 44.3908 16.5415 -84.6656 15.6185 -17.4904 TIMING: 47469000 CPU: 85093.7, 0.00962897/step Wall: 85093.7, 0.00962897/step, 6.7697 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47469000 1893.5410 10478.0854 6873.2142 84.2213 -81792.7030 770.6307 0.0000 0.0000 24258.5709 -37434.4395 308.2811 -61693.0104 -37257.3950 309.8946 150.4891 166.9704 349268.2121 -7.7943 -8.1703 PRESSURE: 47469500 162.05 75.1388 -93.8477 75.1388 -272.631 -203.538 -93.8477 -203.538 153.222 GPRESSURE: 47469500 54.679 61.2267 -79.8902 -160.779 -53.1087 -252.893 16.6569 -219.446 106.501 PRESSAVG: 47469500 -39.4006 8.60506 -76.9806 8.60506 20.243 22.1395 -76.9806 22.1395 10.6975 GPRESSAVG: 47469500 -39.038 8.74665 -76.7112 8.76756 20.1748 22.3227 -78.2757 21.6775 10.2908 TIMING: 47469500 CPU: 85098.6, 0.00975088/step Wall: 85098.6, 0.00975088/step, 6.85406 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47469500 1952.3848 10403.2792 6837.7595 93.1935 -81715.1848 739.4893 0.0000 0.0000 24427.9219 -37261.1567 310.4332 -61689.0786 -37084.7273 309.6730 14.2138 36.0237 350020.5963 -2.8200 -2.8575 LDB: ============= START OF LOAD BALANCING ============== 85102.7 LDB: ============== END OF LOAD BALANCING =============== 85102.7 LDB: =============== DONE WITH MIGRATION ================ 85102.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85103.1 LDB: Largest compute 2528 load 0.046594 is 14.1% of average load 0.331497 LDB: Average compute 0.012501 is 3.8% of average load 0.331497 LDB: TIME 85103.1 LOAD: AVG 0.331497 MAX 0.35746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85103.1 LOAD: AVG 0.331497 MAX 0.35746 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85103.1 LOAD: AVG 0.331497 MAX 0.350667 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85103.1 LDB: =============== DONE WITH MIGRATION ================ 85103.1 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 -1.28838 152.162 23.0876 152.162 81.6701 -91.429 23.0876 -91.429 -223.111 GPRESSURE: 47470000 -122.127 138.499 -83.3796 -4.12306 90.2313 -84.4402 45.6332 -88.4868 -121.895 PRESSAVG: 47470000 -68.3868 13.9964 -4.55537 13.9964 107.538 13.7056 -4.55537 13.7056 39.0406 GPRESSAVG: 47470000 -67.2884 13.8034 -4.96447 12.2595 106.548 13.6748 -4.16311 14.2075 38.7569 TIMING: 47470000 CPU: 85103.5, 0.00979475/step Wall: 85103.5, 0.00979476/step, 6.88354 hours remaining, 3952.000000 MB of memory 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 1896.7333 10423.2149 6828.2407 77.0858 -81381.0423 444.1539 0.0000 0.0000 24163.0747 -37548.5389 307.0675 -61711.6137 -37364.8835 309.4187 -47.5765 -51.2638 349886.8196 26.0640 26.0056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47470000 PRESSURE: 47470500 -402.031 -190.685 82.5429 -190.685 -689.338 -83.1377 82.5429 -83.1377 -9.79961 GPRESSURE: 47470500 -361.518 -70.0864 9.2355 -173.233 -692.792 -4.59654 133.596 -13.9927 -30.6313 PRESSAVG: 47470500 -25.9236 -3.53054 35.9197 -3.53054 65.3097 49.9691 35.9197 49.9691 -22.3059 GPRESSAVG: 47470500 -24.2131 -3.15899 37.6575 -2.72854 65.5672 49.0205 36.5902 49.391 -24.2383 TIMING: 47470500 CPU: 85108.4, 0.00973796/step Wall: 85108.4, 0.00973796/step, 6.84227 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47470500 1948.2192 10429.1464 6893.2047 79.9744 -81381.4240 475.9365 0.0000 0.0000 24386.3682 -37168.5745 309.9051 -61554.9427 -36996.3946 309.0920 -367.0562 -361.6470 351424.2528 5.6934 5.7053 PRESSURE: 47471000 294.715 104.106 120.396 104.106 -378.553 33.3994 120.396 33.3994 4.76735 GPRESSURE: 47471000 302.197 -48.9038 204.703 57.6623 -343.646 14.6627 72.3043 67.8718 28.2168 PRESSAVG: 47471000 -29.7976 7.3856 58.0508 7.3856 36.8308 23.6211 58.0508 23.6211 -7.35308 GPRESSAVG: 47471000 -30.9425 9.40068 55.5347 7.8839 38.3803 21.2513 60.321 21.9365 -8.57171 TIMING: 47471000 CPU: 85113.2, 0.00971823/step Wall: 85113.2, 0.00971823/step, 6.82706 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47471000 1911.5366 10460.8185 6816.0389 91.4692 -81688.4422 648.5388 0.0000 0.0000 24584.0441 -37175.9962 312.4172 -61760.0402 -36996.8052 311.2297 -26.3569 -4.4109 350929.4276 -0.1066 -0.3780 LDB: ============= START OF LOAD BALANCING ============== 85118.3 LDB: ============== END OF LOAD BALANCING =============== 85118.3 LDB: =============== DONE WITH MIGRATION ================ 85118.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85118.7 LDB: Largest compute 2527 load 0.044881 is 13.5% of average load 0.331674 LDB: Average compute 0.012455 is 3.8% of average load 0.331674 LDB: TIME 85118.7 LOAD: AVG 0.331674 MAX 0.359546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85118.7 LOAD: AVG 0.331674 MAX 0.359546 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85118.7 LOAD: AVG 0.331674 MAX 0.350492 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85118.7 LDB: =============== DONE WITH MIGRATION ================ 85118.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47471500 45.4161 265.072 164.298 265.072 -484.815 357.852 164.298 357.852 -505.839 GPRESSURE: 47471500 174.781 317.557 298.437 282.988 -401.038 304.513 149.345 266.364 -610.96 PRESSAVG: 47471500 4.25415 57.0775 -39.4419 57.0775 14.6747 16.8128 -39.4419 16.8128 22.5852 GPRESSAVG: 47471500 4.58974 59.2296 -38.7567 57.4049 15.0935 18.7674 -39.6936 16.8376 21.7202 TIMING: 47471500 CPU: 85118.1, 0.00965646/step Wall: 85118.1, 0.00965646/step, 6.78232 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47471500 1917.6086 10454.1768 6893.4279 98.5470 -81472.5738 588.4662 0.0000 0.0000 24410.6689 -37109.6783 310.2140 -61520.3472 -36932.9393 311.8376 -315.0791 -279.0725 351719.8603 13.8380 13.8012 PRESSURE: 47472000 43.0834 -38.4756 147.401 -38.4756 457.549 -177.706 147.401 -177.706 -78.4003 GPRESSURE: 47472000 -119.022 -60.3522 245.284 -55.0586 491.101 -140.368 6.30923 -127.771 77.3922 PRESSAVG: 47472000 -25.2449 0.960132 -3.32463 0.960132 20.5413 -54.8063 -3.32463 -54.8063 -5.47148 GPRESSAVG: 47472000 -23.6179 1.13937 -3.1398 4.1682 19.686 -55.6258 -2.70002 -54.5941 -6.22435 TIMING: 47472000 CPU: 85122.9, 0.00966625/step Wall: 85122.9, 0.00966625/step, 6.78786 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47472000 1910.2112 10434.8883 6877.4698 93.9150 -81577.5837 787.8789 0.0000 0.0000 24310.3368 -37162.8839 308.9389 -61473.2206 -36993.1469 310.0728 140.7440 149.8236 348969.9182 -3.3917 -3.3854 PRESSURE: 47472500 672.721 216.914 -286.228 216.914 -82.5343 384.236 -286.228 384.236 -59.9408 GPRESSURE: 47472500 559.384 312.116 -250.628 77.063 92.2533 183.152 -111.913 250.076 -11.6 PRESSAVG: 47472500 -30.3231 23.5799 -0.897946 23.5799 45.8481 -34.5106 -0.897946 -34.5106 -10.4275 GPRESSAVG: 47472500 -30.4463 23.6746 -1.52022 22.2269 47.2434 -34.3353 0.45629 -35.4169 -10.8716 TIMING: 47472500 CPU: 85127.8, 0.00979622/step Wall: 85127.8, 0.00979622/step, 6.87776 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47472500 1920.4347 10358.3340 6820.4926 89.1974 -81471.0726 686.0652 0.0000 0.0000 24413.0707 -37183.4781 310.2445 -61596.5487 -37001.6402 309.4472 176.7487 213.3457 350209.3839 1.6992 1.9752 LDB: ============= START OF LOAD BALANCING ============== 85133.9 LDB: ============== END OF LOAD BALANCING =============== 85133.9 LDB: =============== DONE WITH MIGRATION ================ 85133.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85134.3 LDB: Largest compute 2515 load 0.043760 is 13.2% of average load 0.330810 LDB: Average compute 0.012497 is 3.8% of average load 0.330810 LDB: TIME 85134.3 LOAD: AVG 0.33081 MAX 0.356267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85134.3 LOAD: AVG 0.33081 MAX 0.356267 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85134.3 LOAD: AVG 0.33081 MAX 0.350498 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85134.3 LDB: =============== DONE WITH MIGRATION ================ 85134.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47473000 19.7757 -96.826 -114.185 -96.826 148.251 -244.189 -114.185 -244.189 171.922 GPRESSURE: 47473000 148.249 -70.5858 -61.9591 -261.19 71.7109 -280.076 -87.7973 -270.231 290.315 PRESSAVG: 47473000 -14.4003 -48.2779 60.6027 -48.2779 27.6876 6.56021 60.6027 6.56021 -5.5874 GPRESSAVG: 47473000 -14.1355 -47.9486 61.9213 -48.9607 28.405 5.89463 58.7764 3.61616 -4.75263 TIMING: 47473000 CPU: 85132.7, 0.00975497/step Wall: 85132.7, 0.00975497/step, 6.84744 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47473000 1915.2773 10476.7217 6856.9232 92.1820 -81395.4803 471.7939 0.0000 0.0000 24471.8381 -37110.7441 310.9913 -61582.5822 -36934.2286 309.8744 113.3163 170.0915 349475.8621 2.5666 3.1723 PRESSURE: 47473500 8.36396 65.8647 -200.68 65.8647 309.256 -19.0145 -200.68 -19.0145 -226.156 GPRESSURE: 47473500 27.4642 -0.337721 -55.225 62.6967 328.825 -12.7215 -308.408 12.3597 -173.314 PRESSAVG: 47473500 41.7364 -8.37665 37.7368 -8.37665 -31.3825 22.4359 37.7368 22.4359 -10.5709 GPRESSAVG: 47473500 42.7781 -8.59445 36.6636 -7.93287 -31.4975 23.1258 37.6803 24.7567 -10.7686 TIMING: 47473500 CPU: 85137.5, 0.00972427/step Wall: 85137.5, 0.00972427/step, 6.82455 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47473500 1900.2472 10570.9093 6862.9057 100.0634 -81663.3087 837.0969 0.0000 0.0000 24314.8561 -37077.2300 308.9964 -61392.0861 -36908.1508 310.8904 30.4881 60.9915 350771.0388 -0.0723 0.1707 PRESSURE: 47474000 33.9999 -6.95177 163.169 -6.95177 73.632 -196.717 163.169 -196.717 116.732 GPRESSURE: 47474000 132.705 98.7932 256.68 -55.0311 71.37 -173.934 -128.044 -149.373 76.1582 PRESSAVG: 47474000 -9.4405 -4.0409 25.4289 -4.0409 42.8161 -7.83656 25.4289 -7.83656 22.533 GPRESSAVG: 47474000 -10.7392 -4.38778 22.0135 -2.06777 42.1204 -7.88441 27.1662 -9.4856 24.2091 TIMING: 47474000 CPU: 85142.4, 0.00972441/step Wall: 85142.4, 0.00972441/step, 6.8233 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47474000 1950.5534 10576.6403 6831.2068 101.0716 -81372.0068 583.8665 0.0000 0.0000 24413.0152 -36915.6530 310.2438 -61328.6682 -36740.0335 310.9425 74.7880 93.4111 349755.0950 18.6362 18.5301 PRESSURE: 47474500 -444.375 -133.424 -121.61 -133.424 -771.837 185.92 -121.61 185.92 188.256 GPRESSURE: 47474500 -382.714 -89.1612 -114.618 -49.5275 -698.288 26.1198 -219.484 363.809 15.6843 PRESSAVG: 47474500 -27.5236 -25.1434 0.320671 -25.1434 -2.3828 -31.6167 0.320671 -31.6167 -1.30729 GPRESSAVG: 47474500 -26.7048 -25.0477 0.672856 -26.7394 -4.38954 -31.6745 -0.463595 -30.4559 -2.46095 TIMING: 47474500 CPU: 85147.3, 0.00973767/step Wall: 85147.3, 0.00973766/step, 6.83124 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47474500 1957.9848 10431.8049 6845.6572 101.2343 -81132.5603 340.0305 0.0000 0.0000 24397.6521 -37058.1966 310.0485 -61455.8487 -36886.3288 311.2076 -342.6524 -355.1058 350633.0943 -10.4045 -11.1851 LDB: ============= START OF LOAD BALANCING ============== 85149.4 LDB: ============== END OF LOAD BALANCING =============== 85149.4 LDB: =============== DONE WITH MIGRATION ================ 85149.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85149.8 LDB: Largest compute 2528 load 0.043670 is 13.2% of average load 0.329919 LDB: Average compute 0.012472 is 3.8% of average load 0.329919 LDB: TIME 85149.8 LOAD: AVG 0.329919 MAX 0.351483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85149.8 LOAD: AVG 0.329919 MAX 0.351483 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85149.8 LOAD: AVG 0.329919 MAX 0.34941 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85149.8 LDB: =============== DONE WITH MIGRATION ================ 85149.8 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 -582.478 26.6832 74.0044 26.6832 -329.145 120.496 74.0044 120.496 316.511 GPRESSURE: 47475000 -461.125 23.7779 131.593 2.6337 -300.699 130.111 128.143 113.913 144.191 PRESSAVG: 47475000 -35.3283 -37.9001 -59.6421 -37.9001 38.548 -0.494904 -59.6421 -0.494904 -33.283 GPRESSAVG: 47475000 -36.3214 -37.6108 -60.0364 -37.3189 40.5494 -0.433292 -61.0324 -1.30256 -33.738 TIMING: 47475000 CPU: 85152.1, 0.00975654/step Wall: 85152.1, 0.00975654/step, 6.84313 hours remaining, 3952.000000 MB of memory 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 1934.8042 10399.9579 6857.4729 108.2635 -81582.1069 672.0423 0.0000 0.0000 24454.4197 -37155.1465 310.7699 -61609.5661 -36973.8498 309.9282 -198.3710 -205.8779 350082.3703 -10.0211 -9.8367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47475000 PRESSURE: 47475500 -104.644 88.5489 270.653 88.5489 47.3362 -39.0046 270.653 -39.0046 -382.632 GPRESSURE: 47475500 -49.1523 167.712 1.69602 112.732 -99.2499 -25.1444 237.922 -58.9881 -267.752 PRESSAVG: 47475500 -48.2825 -9.40081 0.301152 -9.40081 68.9551 -20.7092 0.301152 -20.7092 0.190428 GPRESSAVG: 47475500 -47.4842 -7.77277 1.09803 -9.17834 69.7756 -18.9536 -0.268485 -21.7457 1.81551 TIMING: 47475500 CPU: 85157, 0.00969755/step Wall: 85157, 0.00969755/step, 6.80041 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47475500 1920.4068 10423.5178 6900.3716 85.1506 -81578.7746 797.4519 0.0000 0.0000 24368.6465 -37083.2294 309.6799 -61451.8759 -36905.9793 309.8562 -146.6465 -138.7180 350497.8325 6.9543 8.0356 PRESSURE: 47476000 -25.8159 -517.384 460.106 -517.384 289.595 -195.294 460.106 -195.294 -201.884 GPRESSURE: 47476000 -126.763 -364.862 437.804 -365.885 353.615 -119.093 416.986 -133.938 -131.457 PRESSAVG: 47476000 -45.3282 -7.10091 33.1594 -7.10091 -31.1601 -26.5817 33.1594 -26.5817 -31.3952 GPRESSAVG: 47476000 -45.0194 -7.75728 33.9143 -5.8004 -30.697 -27.0094 30.6208 -27.398 -31.1446 TIMING: 47476000 CPU: 85161.8, 0.00965963/step Wall: 85161.8, 0.00965963/step, 6.77248 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47476000 1924.7582 10374.7977 6809.3678 87.6231 -81362.0946 673.6009 0.0000 0.0000 24181.5797 -37310.3673 307.3027 -61491.9469 -37139.3996 309.7027 20.6318 31.7981 349978.6132 -35.9612 -35.6203 LDB: ============= START OF LOAD BALANCING ============== 85165 LDB: ============== END OF LOAD BALANCING =============== 85165 LDB: =============== DONE WITH MIGRATION ================ 85165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85165.3 LDB: Largest compute 2515 load 0.043288 is 13.1% of average load 0.330242 LDB: Average compute 0.012447 is 3.8% of average load 0.330242 LDB: TIME 85165.4 LOAD: AVG 0.330242 MAX 0.357035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85165.4 LOAD: AVG 0.330242 MAX 0.357035 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85165.4 LOAD: AVG 0.330242 MAX 0.349864 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85165.4 LDB: =============== DONE WITH MIGRATION ================ 85165.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47476500 -23.4441 43.9853 305.748 43.9853 -53.9557 345.551 305.748 345.551 316.586 GPRESSURE: 47476500 -88.7426 91.2028 415.948 -266.568 -4.03445 429.068 186.701 309.95 382.343 PRESSAVG: 47476500 -46.5212 27.1026 58.2892 27.1026 38.3432 19.1578 58.2892 19.1578 4.41386 GPRESSAVG: 47476500 -46.3597 27.1286 57.1845 29.75 38.2076 18.4902 60.4508 17.525 3.43961 TIMING: 47476500 CPU: 85166.6, 0.00966833/step Wall: 85166.6, 0.00966832/step, 6.77723 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47476500 1929.5999 10545.0185 6906.2461 88.6521 -81678.0964 739.6943 0.0000 0.0000 24558.6599 -36910.2254 312.0946 -61468.8854 -36729.7678 309.9307 79.7289 96.5221 349826.5452 -1.2547 -1.5708 PRESSURE: 47477000 21.0397 -132.534 143.387 -132.534 -233.979 63.0778 143.387 63.0778 -57.028 GPRESSURE: 47477000 137.989 -12.6846 161.319 66.652 -340.896 13.9727 73.1908 140.991 -9.28367 PRESSAVG: 47477000 24.8087 -6.86974 100.691 -6.86974 19.7227 -11.9978 100.691 -11.9978 9.6826 GPRESSAVG: 47477000 23.1701 -5.28206 102.273 -8.41623 20.2008 -11.8265 97.7648 -11.5382 8.64893 TIMING: 47477000 CPU: 85171.5, 0.00972314/step Wall: 85171.5, 0.00972314/step, 6.8143 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47477000 1987.1334 10430.5116 6865.5126 98.0938 -81394.1673 502.0553 0.0000 0.0000 24507.2351 -37003.6255 311.4411 -61510.8606 -36828.9470 311.2148 -89.9891 -70.7302 349751.7962 18.0713 17.3399 PRESSURE: 47477500 -68.5883 26.0551 245.105 26.0551 -179.575 -282.8 245.105 -282.8 -84.5586 GPRESSURE: 47477500 -33.6375 29.3197 536.15 172.72 -57.0298 -135.832 206.159 -193.16 -151.426 PRESSAVG: 47477500 -20.0395 9.37806 12.6911 9.37806 6.26297 -43.9902 12.6911 -43.9902 -40.9836 GPRESSAVG: 47477500 -20.5579 10.1089 11.7683 9.69189 5.53964 -43.7401 11.1167 -44.5978 -40.1226 TIMING: 47477500 CPU: 85176.4, 0.009705/step Wall: 85176.4, 0.009705/step, 6.80024 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47477500 1961.8874 10380.7799 6834.9418 79.7545 -81624.1644 634.6974 0.0000 0.0000 24383.7335 -37348.3699 309.8717 -61732.1034 -37172.4351 310.7328 -110.9073 -80.6978 350609.9023 -18.2534 -18.3803 LDB: ============= START OF LOAD BALANCING ============== 85180.5 LDB: ============== END OF LOAD BALANCING =============== 85180.5 LDB: =============== DONE WITH MIGRATION ================ 85180.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85180.9 LDB: Largest compute 2515 load 0.045353 is 13.7% of average load 0.330871 LDB: Average compute 0.012478 is 3.8% of average load 0.330871 LDB: TIME 85180.9 LOAD: AVG 0.330871 MAX 0.360321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85180.9 LOAD: AVG 0.330871 MAX 0.360321 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85180.9 LOAD: AVG 0.330871 MAX 0.34995 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85180.9 LDB: =============== DONE WITH MIGRATION ================ 85180.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47478000 56.5159 370.734 126.645 370.734 -141.031 -491.931 126.645 -491.931 -206.68 GPRESSURE: 47478000 -4.50936 201.103 50.7378 411.863 -46.6557 -426.601 252.811 -399.872 -202.035 PRESSAVG: 47478000 -36.1548 -47.8295 15.4474 -47.8295 6.21314 -29.4805 15.4474 -29.4805 19.4625 GPRESSAVG: 47478000 -36.8446 -48.9984 14.0451 -48.5632 6.90156 -31.4854 16.1235 -29.0293 21.2372 TIMING: 47478000 CPU: 85181.2, 0.00967867/step Wall: 85181.2, 0.00967867/step, 6.78045 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47478000 1900.5226 10480.0269 6866.5299 94.5852 -81575.0893 678.7065 0.0000 0.0000 24305.4950 -37249.2231 308.8774 -61554.7181 -37070.8925 309.7831 -97.0651 -84.4002 349314.3451 -3.4931 -2.9020 PRESSURE: 47478500 -247.746 -137.592 41.1282 -137.592 48.4127 116.906 41.1282 116.906 56.8668 GPRESSURE: 47478500 -224.464 -206.403 253.911 -63.1898 166 136.576 65.8835 16.372 -42.0937 PRESSAVG: 47478500 10.9887 25.0314 54.894 25.0314 -54.7414 -28.2254 54.894 -28.2254 -10.2596 GPRESSAVG: 47478500 9.43503 26.7272 57.3997 25.8849 -54.8607 -26.8872 53.7163 -28.5788 -9.86321 TIMING: 47478500 CPU: 85186.1, 0.00972513/step Wall: 85186.1, 0.00972513/step, 6.81164 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47478500 1863.0034 10393.2734 6873.6040 86.1900 -81595.7347 492.1600 0.0000 0.0000 24397.6337 -37489.8702 310.0483 -61887.5039 -37317.1908 309.9611 -47.4888 -33.5192 350782.5211 -18.0041 -18.4296 PRESSURE: 47479000 4.68457 77.1617 -107.418 77.1617 42.4045 -100.455 -107.418 -100.455 218.928 GPRESSURE: 47479000 -48.8073 160.665 -92.5439 20.6475 111.029 96.5126 -229.089 -171.953 245.785 PRESSAVG: 47479000 -2.99992 -21.2365 43.9775 -21.2365 9.93357 -12.8128 43.9775 -12.8128 38.673 GPRESSAVG: 47479000 -1.91993 -20.8745 42.8539 -21.7305 9.98042 -12.1937 43.465 -11.6455 38.9477 TIMING: 47479000 CPU: 85190.9, 0.00964231/step Wall: 85190.9, 0.00964231/step, 6.7523 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47479000 1900.5040 10377.2028 6861.5007 88.3138 -81739.1492 705.2689 0.0000 0.0000 24361.6887 -37444.6702 309.5915 -61806.3589 -37269.1894 308.5295 88.6723 102.6689 350455.2698 15.2022 15.6694 LDB: ============= START OF LOAD BALANCING ============== 85196 LDB: ============== END OF LOAD BALANCING =============== 85196 LDB: =============== DONE WITH MIGRATION ================ 85196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85196.4 LDB: Largest compute 2527 load 0.046730 is 14.1% of average load 0.331186 LDB: Average compute 0.012460 is 3.8% of average load 0.331186 LDB: TIME 85196.4 LOAD: AVG 0.331186 MAX 0.355206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85196.4 LOAD: AVG 0.331186 MAX 0.355206 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85196.4 LOAD: AVG 0.331186 MAX 0.350219 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85196.4 LDB: =============== DONE WITH MIGRATION ================ 85196.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47479500 -253.112 -167.307 -3.8004 -167.307 105.381 -47.1981 -3.8004 -47.1981 2.3162 GPRESSURE: 47479500 -160.772 -218.237 36.9939 -149.106 63.8236 -59.9229 -23.3587 -80.3585 28.2298 PRESSAVG: 47479500 -46.7026 -39.6251 -16.8052 -39.6251 29.1831 -42.3593 -16.8052 -42.3593 -15.9516 GPRESSAVG: 47479500 -47.3836 -39.4943 -18.0703 -39.3014 27.8181 -42.0582 -17.8434 -41.9691 -16.0157 TIMING: 47479500 CPU: 85195.8, 0.00979253/step Wall: 85195.8, 0.00979253/step, 6.85613 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47479500 1888.5563 10332.5629 6872.4856 103.9095 -81664.1737 589.2555 0.0000 0.0000 24536.4634 -37340.9406 311.8126 -61877.4040 -37153.7333 309.0722 -48.4716 -22.9061 350950.9128 -11.1570 -11.8604 PRESSURE: 47480000 116.15 244.878 205.343 244.878 -30.4859 -253.391 205.343 -253.391 342.826 GPRESSURE: 47480000 275.556 220.881 143.629 177.7 -72.0072 -105.698 119.168 -289.413 279.13 PRESSAVG: 47480000 24.8388 40.6526 88.1577 40.6526 -80.2677 -31.8898 88.1577 -31.8898 1.64584 GPRESSAVG: 47480000 24.0838 41.0267 89.3878 41.4487 -80.6716 -31.6192 88.4175 -30.6392 2.28107 TIMING: 47480000 CPU: 85200.6, 0.00966074/step Wall: 85200.6, 0.00966074/step, 6.76252 hours remaining, 3952.000000 MB of memory 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 1917.7820 10450.3719 6819.3960 85.4928 -81504.8021 547.2758 0.0000 0.0000 24409.7249 -37274.7586 310.2020 -61684.4835 -37088.9626 309.8823 142.8299 160.8930 350633.6837 -17.9277 -18.1023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47480000 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: 47480500 -326.515 -178.255 46.1437 -178.255 318.388 -212.294 46.1437 -212.294 234.954 GPRESSURE: 47480500 -243.71 -137.241 -27.4383 -120.724 359.191 -112.567 111.664 -315.516 151.029 PRESSAVG: 47480500 12.1444 -2.27274 22.6134 -2.27274 4.24571 -6.72109 22.6134 -6.72109 5.00064 GPRESSAVG: 47480500 10.017 -4.31173 21.3778 -1.57021 3.91874 -4.58156 25.9409 -7.08837 4.52378 TIMING: 47480500 CPU: 85205.5, 0.009747/step Wall: 85205.5, 0.009747/step, 6.82154 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47480500 1888.6779 10387.5438 6870.9684 82.3034 -81798.3548 663.7640 0.0000 0.0000 24239.3756 -37665.7218 308.0371 -61905.0974 -37493.2514 309.2779 75.6089 88.8364 349388.5686 7.1302 6.1532 LDB: ============= START OF LOAD BALANCING ============== 85211.5 LDB: ============== END OF LOAD BALANCING =============== 85211.5 LDB: =============== DONE WITH MIGRATION ================ 85211.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85211.9 LDB: Largest compute 2465 load 0.045822 is 13.8% of average load 0.332065 LDB: Average compute 0.012478 is 3.8% of average load 0.332065 LDB: TIME 85211.9 LOAD: AVG 0.332065 MAX 0.355473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85211.9 LOAD: AVG 0.332065 MAX 0.355473 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85211.9 LOAD: AVG 0.332065 MAX 0.35143 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85211.9 LDB: =============== DONE WITH MIGRATION ================ 85211.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47481000 290.381 41.7976 82.3671 41.7976 104.709 392.142 82.3671 392.142 500.825 GPRESSURE: 47481000 287.564 29.6655 166.504 98.2286 232.578 418.741 262.209 297.144 444.05 PRESSAVG: 47481000 -38.5263 8.91941 30.6294 8.91941 -34.3658 42.8106 30.6294 42.8106 -10.8176 GPRESSAVG: 47481000 -39.8898 8.5269 31.5799 7.41849 -36.172 44.1649 28.1255 42.4867 -7.34955 TIMING: 47481000 CPU: 85210.3, 0.00967301/step Wall: 85210.3, 0.00967301/step, 6.76842 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47481000 1887.7497 10465.6159 6842.7908 93.4669 -81658.0148 686.7973 0.0000 0.0000 24339.9545 -37341.6397 309.3153 -61681.5942 -37164.3091 308.8056 298.6383 321.3972 349528.3870 -27.9032 -27.8038 PRESSURE: 47481500 -56.9677 -97.799 65.3267 -97.799 423.801 160.244 65.3267 160.244 148.628 GPRESSURE: 47481500 -70.7664 207.604 -28.9678 -185.142 425.812 149.42 -62.6602 412.435 220.794 PRESSAVG: 47481500 -69.9152 36.9015 41.6236 36.9015 101.958 45.2044 41.6236 45.2044 -29.1011 GPRESSAVG: 47481500 -69.8475 36.7893 41.4538 35.8624 101.863 45.1835 41.7025 45.0904 -28.7526 TIMING: 47481500 CPU: 85215.2, 0.00974617/step Wall: 85215.2, 0.00974617/step, 6.81826 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47481500 1911.9211 10469.9091 6879.4494 83.4271 -81802.9302 644.9614 0.0000 0.0000 24505.7817 -37307.4803 311.4227 -61813.2620 -37127.4085 310.1425 171.8205 191.9467 349201.9746 0.9807 1.0877 PRESSURE: 47482000 616.833 230.576 108.46 230.576 322.237 -320.437 108.46 -320.437 30.2117 GPRESSURE: 47482000 641.123 369.461 -16.1725 264.379 331.339 -391.034 3.02001 -365.781 47.931 PRESSAVG: 47482000 -8.61906 -19.4441 -37.6506 -19.4441 -7.16022 22.0127 -37.6506 22.0127 29.2249 GPRESSAVG: 47482000 -11.0249 -19.0764 -35.7769 -19.0557 -6.2452 22.7331 -38.0991 19.5855 30.1072 TIMING: 47482000 CPU: 85220.1, 0.00972397/step Wall: 85220.1, 0.00972397/step, 6.80137 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47482000 1894.3093 10401.9110 6884.5298 82.2875 -81633.7858 713.6146 0.0000 0.0000 24642.8693 -37014.2643 313.1648 -61657.1337 -36842.0625 309.6332 323.0940 340.1309 349820.2699 4.4819 4.2790 PRESSURE: 47482500 -228.697 -62.3817 203.476 -62.3817 -688.12 201.541 203.476 201.541 65.842 GPRESSURE: 47482500 -351.444 -171.283 231.094 -64.5856 -446.662 125.987 -41.1385 152.688 45.099 PRESSAVG: 47482500 -69.681 102.302 -2.86188 102.302 34.5077 53.4682 -2.86188 53.4682 -21.4994 GPRESSAVG: 47482500 -69.8282 102.947 -4.66094 102.709 35.5302 53.553 -2.0662 50.3262 -21.1339 TIMING: 47482500 CPU: 85224.9, 0.00969811/step Wall: 85224.9, 0.00969811/step, 6.78194 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47482500 1906.5568 10384.4573 6913.4090 87.8918 -81651.8790 743.8104 0.0000 0.0000 24489.3683 -37126.3855 311.2141 -61615.7537 -36946.7431 311.1153 -283.6586 -251.0025 349681.2534 -18.8909 -18.4773 LDB: ============= START OF LOAD BALANCING ============== 85227.1 LDB: ============== END OF LOAD BALANCING =============== 85227.1 LDB: =============== DONE WITH MIGRATION ================ 85227.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85227.5 LDB: Largest compute 2466 load 0.042506 is 12.8% of average load 0.331410 LDB: Average compute 0.012514 is 3.8% of average load 0.331410 LDB: TIME 85227.5 LOAD: AVG 0.33141 MAX 0.356768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85227.5 LOAD: AVG 0.33141 MAX 0.356768 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85227.5 LOAD: AVG 0.33141 MAX 0.350425 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85227.5 LDB: =============== DONE WITH MIGRATION ================ 85227.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47483000 -194.529 -86.8788 -117.78 -86.8788 -173.757 343.31 -117.78 343.31 -104.073 GPRESSURE: 47483000 -166.401 -204.802 -114.036 -37.8243 -171.083 265.745 60.601 471.117 -96.0776 PRESSAVG: 47483000 55.127 -2.90593 -49.9046 -2.90593 -39.9248 29.0485 -49.9046 29.0485 20.6516 GPRESSAVG: 47483000 53.2894 -3.77854 -49.3387 -4.21555 -38.3139 29.0876 -48.6467 31.4753 19.7017 TIMING: 47483000 CPU: 85229.8, 0.00973833/step Wall: 85229.8, 0.00973833/step, 6.80872 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47483000 1916.5375 10318.7728 6897.1458 80.2827 -81569.4411 748.7842 0.0000 0.0000 24410.9727 -37196.9455 310.2178 -61607.9182 -37021.8245 309.9708 -157.4529 -144.5207 349147.5377 11.9512 11.5590 PRESSURE: 47483500 172.103 208.123 182.41 208.123 -311.833 -247.955 182.41 -247.955 -33.4448 GPRESSURE: 47483500 64.2884 257.814 65.7384 272.025 -151.491 -202.304 245.489 -118.148 -33.3522 PRESSAVG: 47483500 -44.6936 -11.935 -22.0875 -11.935 35.1869 -0.933552 -22.0875 -0.933552 -3.47665 GPRESSAVG: 47483500 -41.6268 -12.4207 -22.8891 -9.10064 35.691 -0.640912 -22.2386 -0.374598 -4.73152 TIMING: 47483500 CPU: 85234.6, 0.00968954/step Wall: 85234.6, 0.00968954/step, 6.77326 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47483500 1906.1764 10452.4183 6909.5625 99.6433 -81473.6652 466.5240 0.0000 0.0000 24485.8674 -37153.4734 311.1696 -61639.3408 -36973.6471 309.9621 -57.7250 -40.1851 349879.5774 -4.3278 -3.5558 PRESSURE: 47484000 83.26 65.533 -291.541 65.533 366.552 -324.048 -291.541 -324.048 246.997 GPRESSURE: 47484000 126.122 53.6996 -146.428 117.922 465.253 -298.372 -412.326 -317.473 86.7346 PRESSAVG: 47484000 -40.465 1.43761 17.8047 1.43761 23.1124 -20.0201 17.8047 -20.0201 -2.14712 GPRESSAVG: 47484000 -40.1002 2.92854 16.8832 3.13934 22.4325 -18.3067 18.303 -17.6732 -2.06079 TIMING: 47484000 CPU: 85239.5, 0.00976664/step Wall: 85239.5, 0.00976664/step, 6.8258 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47484000 1930.0184 10521.8733 6895.2937 96.7266 -81346.7194 522.2949 0.0000 0.0000 24508.4830 -36872.0295 311.4570 -61380.5125 -36692.8049 310.7688 232.2699 226.0366 350231.8514 -6.4999 -6.5762 LDB: ============= START OF LOAD BALANCING ============== 85242.7 LDB: ============== END OF LOAD BALANCING =============== 85242.7 LDB: =============== DONE WITH MIGRATION ================ 85242.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85243 LDB: Largest compute 100 load 0.046870 is 14.2% of average load 0.330609 LDB: Average compute 0.012463 is 3.8% of average load 0.330609 LDB: TIME 85243.1 LOAD: AVG 0.330609 MAX 0.355677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85243.1 LOAD: AVG 0.330609 MAX 0.355677 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85243.1 LOAD: AVG 0.330609 MAX 0.350094 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85243.1 LDB: =============== DONE WITH MIGRATION ================ 85243.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47484500 -214.894 169.694 -24.6081 169.694 -67.7596 -34.4127 -24.6081 -34.4127 933.773 GPRESSURE: 47484500 -126.343 169.569 69.0161 285.794 -90.889 33.2162 -171.229 -33.7718 936.131 PRESSAVG: 47484500 -34.6689 55.2587 -23.8781 55.2587 44.2403 47.7611 -23.8781 47.7611 -22.7332 GPRESSAVG: 47484500 -35.4392 56.4854 -23.5883 54.5969 45.2835 47.9217 -22.447 46.5544 -21.6514 TIMING: 47484500 CPU: 85244.4, 0.00970693/step Wall: 85244.4, 0.00970693/step, 6.78272 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47484500 1903.5263 10469.7729 6843.0238 85.8044 -81212.0241 464.9679 0.0000 0.0000 24407.9467 -37036.9822 310.1794 -61444.9289 -36851.4715 310.9756 217.0398 239.6331 349244.3642 -4.3873 -3.9357 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 98.7052 116.175 -201.671 116.175 548.842 38.9153 -201.671 38.9153 352.773 GPRESSURE: 47485000 185.879 161.06 -78.6794 185.766 607.497 238.6 -32.679 266.068 303.468 PRESSAVG: 47485000 44.4093 -1.15923 -34.5006 -1.15923 -53.8947 31.1775 -34.5006 31.1775 -27.8502 GPRESSAVG: 47485000 45.0813 -0.356311 -33.6407 0.543572 -53.7911 32.2014 -32.4897 31.1897 -28.1921 TIMING: 47485000 CPU: 85249.2, 0.00973912/step Wall: 85249.2, 0.00973912/step, 6.80386 hours remaining, 3952.000000 MB of memory 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 1915.7648 10406.6769 6893.7536 94.1697 -81261.9776 599.0924 0.0000 0.0000 24391.3764 -36961.1438 309.9688 -61352.5202 -36782.9664 310.6638 333.4401 365.6149 348242.1982 -12.4452 -12.3006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47485000 PRESSURE: 47485500 -226.381 -516.716 -105.775 -516.716 -334.82 23.6083 -105.775 23.6083 359.99 GPRESSURE: 47485500 -202.495 -366.817 -19.0319 -302.21 -366.76 -8.80637 -38.7258 40.5707 370.399 PRESSAVG: 47485500 1.97132 -8.19175 0.625468 -8.19175 24.0766 37.6026 0.625468 37.6026 -14.9942 GPRESSAVG: 47485500 3.66872 -7.80284 -0.279205 -7.85847 24.3478 37.0919 -0.313737 39.411 -14.0148 TIMING: 47485500 CPU: 85254.1, 0.00971294/step Wall: 85254.1, 0.00971294/step, 6.78422 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47485500 1918.1118 10489.5635 6898.2953 89.3406 -81344.9936 337.3390 0.0000 0.0000 24328.3846 -37283.9588 309.1683 -61612.3434 -37118.5582 310.2054 -67.0702 -66.2855 347467.8456 3.6846 4.6672 LDB: ============= START OF LOAD BALANCING ============== 85258.2 LDB: ============== END OF LOAD BALANCING =============== 85258.2 LDB: =============== DONE WITH MIGRATION ================ 85258.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85258.6 LDB: Largest compute 2528 load 0.045141 is 13.6% of average load 0.331956 LDB: Average compute 0.012506 is 3.8% of average load 0.331956 LDB: TIME 85258.6 LOAD: AVG 0.331956 MAX 0.356961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85258.6 LOAD: AVG 0.331956 MAX 0.356961 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85258.6 LOAD: AVG 0.331956 MAX 0.351631 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85258.6 LDB: =============== DONE WITH MIGRATION ================ 85258.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47486000 -301.52 231.753 81.2107 231.753 -573.565 53.8254 81.2107 53.8254 -789.724 GPRESSURE: 47486000 -380.496 114.072 143.628 386.686 -515.85 6.4337 175.424 57.2456 -718.974 PRESSAVG: 47486000 -9.13745 -4.80079 14.3223 -4.80079 -29.2803 52.9338 14.3223 52.9338 3.23632 GPRESSAVG: 47486000 -8.64953 -5.42115 14.8997 -4.18017 -29.5605 52.3482 16.2044 53.0834 2.13211 TIMING: 47486000 CPU: 85258.9, 0.00970808/step Wall: 85258.9, 0.00970808/step, 6.77947 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47486000 1936.9957 10279.6453 6819.8335 85.5351 -81227.4143 317.0073 0.0000 0.0000 24377.2666 -37411.1309 309.7895 -61788.3975 -37227.7266 309.0362 -554.9363 -538.4397 350088.8161 -11.7271 -12.0260 PRESSURE: 47486500 339.627 -54.6242 -196.897 -54.6242 -617.388 -104.893 -196.897 -104.893 173.892 GPRESSURE: 47486500 226.209 -57.8809 -282.244 66.3052 -529.476 -192.504 -137.497 -126.064 185.551 PRESSAVG: 47486500 3.41912 -33.4454 24.2868 -33.4454 54.4649 28.5411 24.2868 28.5411 12.3505 GPRESSAVG: 47486500 4.89423 -34.22 25.6326 -35.6191 53.9129 27.823 20.8076 28.5692 11.7946 TIMING: 47486500 CPU: 85263.8, 0.00982992/step Wall: 85263.8, 0.00982992/step, 6.8632 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47486500 1881.6634 10518.4153 6866.3365 102.0373 -81308.4351 665.4008 0.0000 0.0000 24284.1633 -36990.4186 308.6063 -61274.5819 -36815.2419 309.6966 -34.6231 -39.2386 349162.5082 23.4115 23.5339 PRESSURE: 47487000 59.6213 -361.231 124.394 -361.231 -31.225 -67.7712 124.394 -67.7712 -651.684 GPRESSURE: 47487000 5.62097 -355.499 32.797 -412.801 -10.0863 -55.48 142.659 -72.2416 -550.093 PRESSAVG: 47487000 -65.2532 -10.4182 54.4564 -10.4182 14.5065 60.0788 54.4564 60.0788 -4.01067 GPRESSAVG: 47487000 -65.3871 -9.57126 54.1428 -9.25295 15.9933 61.0883 54.4043 60.3452 -5.4083 TIMING: 47487000 CPU: 85268.7, 0.00973686/step Wall: 85268.7, 0.00973686/step, 6.79687 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47487000 1878.0985 10329.1893 6884.4679 84.4309 -81507.6572 686.0467 0.0000 0.0000 24364.2699 -37281.1541 309.6243 -61645.4240 -37100.6445 309.5779 -207.7626 -184.8529 349307.5244 -18.2524 -18.2674 LDB: ============= START OF LOAD BALANCING ============== 85273.8 LDB: ============== END OF LOAD BALANCING =============== 85273.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85273.8 LDB: ============= START OF LOAD BALANCING ============== 85274.2 LDB: Largest compute 2528 load 0.049052 is 14.9% of average load 0.330295 LDB: Average compute 0.012473 is 3.8% of average load 0.330295 LDB: TIME 85274.2 LOAD: AVG 0.330295 MAX 0.353069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85274.2 LOAD: AVG 0.330295 MAX 0.353069 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85274.2 LOAD: AVG 0.330295 MAX 0.34949 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85274.2 LDB: =============== DONE WITH MIGRATION ================ 85274.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47487500 -21.2782 -61.4691 -333.557 -61.4691 468.913 292.404 -333.557 292.404 55.4657 GPRESSURE: 47487500 -143.222 -140.744 -326.141 9.04604 463.601 300.011 -250.387 99.8775 224.962 PRESSAVG: 47487500 -22.8633 33.1357 14.7607 33.1357 7.79316 14.0142 14.7607 14.0142 -6.39363 GPRESSAVG: 47487500 -23.0506 31.7171 14.729 33.5645 7.93334 13.6335 13.6422 13.5014 -5.82106 TIMING: 47487500 CPU: 85273.6, 0.00976709/step Wall: 85273.6, 0.00976709/step, 6.81661 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47487500 1871.2499 10475.8421 6859.9688 97.0954 -81467.5936 645.9370 0.0000 0.0000 24500.0829 -37017.4176 311.3502 -61517.5006 -36842.2097 309.6911 167.7003 181.7805 350269.9945 -7.1546 -6.9794 PRESSURE: 47488000 104.843 23.946 35.0557 23.946 257.894 19.9274 35.0557 19.9274 588.806 GPRESSURE: 47488000 234.442 12.2676 61.8375 -125.429 248.096 -105.493 35.0702 -165.171 500.543 PRESSAVG: 47488000 -46.2586 37.7526 -5.92242 37.7526 50.4762 -65.2812 -5.92242 -65.2812 21.5953 GPRESSAVG: 47488000 -46.5911 40.5393 -4.48324 35.047 50.9325 -63.8347 -6.41909 -64.9377 20.9049 TIMING: 47488000 CPU: 85278.5, 0.00980949/step Wall: 85278.5, 0.00980949/step, 6.84485 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47488000 1914.7423 10520.4176 6911.1923 97.2764 -81153.8710 419.6651 0.0000 0.0000 24440.2283 -36850.3490 310.5896 -61290.5774 -36673.4396 310.3826 317.1811 327.6935 348494.2798 8.6043 8.4154 PRESSURE: 47488500 485.963 255.139 9.5348 255.139 -240.631 -128.991 9.5348 -128.991 -347.013 GPRESSURE: 47488500 442.612 394.319 80.0027 182.36 -244.662 -62.1566 55.9405 -280.567 -277.879 PRESSAVG: 47488500 33.8204 -18.5854 -11.6435 -18.5854 21.4761 1.72982 -11.6435 1.72982 2.44135 GPRESSAVG: 47488500 34.0775 -18.2652 -10.9904 -18.6824 22.2208 2.07262 -9.37556 1.38946 3.13138 TIMING: 47488500 CPU: 85283.4, 0.00979936/step Wall: 85283.4, 0.00979936/step, 6.83641 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47488500 1933.7048 10463.1625 6892.8541 90.8367 -81460.1492 605.9487 0.0000 0.0000 24609.5381 -36864.1043 312.7412 -61473.6425 -36690.7750 312.4987 -33.8936 -26.6430 349500.2594 19.2459 19.8099 LDB: ============= START OF LOAD BALANCING ============== 85289.5 LDB: ============== END OF LOAD BALANCING =============== 85289.5 LDB: =============== DONE WITH MIGRATION ================ 85289.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85289.9 LDB: Largest compute 107 load 0.046251 is 13.9% of average load 0.332008 LDB: Average compute 0.012535 is 3.8% of average load 0.332008 LDB: TIME 85289.9 LOAD: AVG 0.332008 MAX 0.361476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85289.9 LOAD: AVG 0.332008 MAX 0.361476 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85289.9 LOAD: AVG 0.332008 MAX 0.351367 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85289.9 LDB: =============== DONE WITH MIGRATION ================ 85289.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47489000 16.4041 65.1289 -66.4725 65.1289 -414.292 -133.119 -66.4725 -133.119 -593.832 GPRESSURE: 47489000 -17.7857 30.2175 -99.2715 -67.885 -505.985 -115.456 -60.0195 -157.498 -467.423 PRESSAVG: 47489000 -49.4012 -26.4243 22.7105 -26.4243 84.8543 -0.0730787 22.7105 -0.0730787 13.0332 GPRESSAVG: 47489000 -49.23 -26.7045 22.8452 -25.9042 85.2046 -1.17233 23.5417 0.314332 13.4539 TIMING: 47489000 CPU: 85288.3, 0.0097941/step Wall: 85288.3, 0.0097941/step, 6.83138 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47489000 1946.9676 10494.3213 6898.4337 75.6197 -80981.9590 223.4881 0.0000 0.0000 24498.4235 -36844.7051 311.3292 -61343.1286 -36663.0072 312.2283 -330.5735 -330.3979 348683.1177 16.1621 16.4762 PRESSURE: 47489500 253.499 -155.18 -256.603 -155.18 -348.369 -53.661 -256.603 -53.661 -372.289 GPRESSURE: 47489500 201.074 -88.2375 -219.534 -9.91116 -258.972 -126.978 -215.926 9.9044 -297.907 PRESSAVG: 47489500 -8.30094 -20.3595 37.9832 -20.3595 12.4213 -19.5108 37.9832 -19.5108 -5.62264 GPRESSAVG: 47489500 -8.12203 -19.7926 37.8984 -20.3749 13.8981 -18.9956 36.8811 -19.7312 -4.80472 TIMING: 47489500 CPU: 85293.2, 0.00975307/step Wall: 85293.2, 0.00975307/step, 6.80141 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47489500 1923.6336 10430.9686 6930.0132 90.0313 -81232.5573 473.4103 0.0000 0.0000 24457.7146 -36926.7858 310.8118 -61384.5003 -36739.6881 311.7103 -155.7196 -118.6016 349695.9033 -0.5008 0.3238 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 118.255 -133.794 84.6134 -133.794 391.403 -222.061 84.6134 -222.061 351.98 GPRESSURE: 47490000 251.272 34.5019 52.3377 7.90713 379.251 -169.236 59.878 -109.95 233.002 PRESSAVG: 47490000 6.03664 -3.54588 -15.4421 -3.54588 38.5573 -9.71023 -15.4421 -9.71023 32.1291 GPRESSAVG: 47490000 5.05136 -6.05245 -14.4023 -3.43593 36.7424 -7.50904 -11.4166 -8.00986 31.4919 TIMING: 47490000 CPU: 85298.1, 0.00975092/step Wall: 85298.1, 0.00975092/step, 6.79856 hours remaining, 3952.000000 MB of memory 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 1942.8417 10485.3864 6854.2264 83.4405 -81482.5555 763.6067 0.0000 0.0000 24607.7461 -36745.3078 312.7184 -61353.0538 -36568.9734 311.9646 287.2124 287.8413 349678.9892 25.5744 24.4285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47490000 PRESSURE: 47490500 62.1904 -280.53 391.864 -280.53 -159.387 -202.345 391.864 -202.345 28.5004 GPRESSURE: 47490500 46.4595 -340.805 173.001 -243.443 -162.469 -235.938 357.501 -193.394 138.523 PRESSAVG: 47490500 2.58421 7.38627 30.3591 7.38627 -28.5997 -11.1276 30.3591 -11.1276 -23.1352 GPRESSAVG: 47490500 2.96151 8.71175 29.8002 5.60441 -29.0883 -12.3647 29.614 -10.1861 -24.1061 TIMING: 47490500 CPU: 85303, 0.0097963/step Wall: 85303, 0.0097963/step, 6.82884 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47490500 1904.9689 10587.3454 6880.9223 91.0708 -81204.5091 669.0966 0.0000 0.0000 24450.4136 -36620.6914 310.7190 -61071.1051 -36447.5578 312.5683 -22.8986 7.5044 351415.5041 -16.3836 -16.7443 LDB: ============= START OF LOAD BALANCING ============== 85305.1 LDB: ============== END OF LOAD BALANCING =============== 85305.1 LDB: =============== DONE WITH MIGRATION ================ 85305.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85305.5 LDB: Largest compute 2632 load 0.041725 is 12.7% of average load 0.329021 LDB: Average compute 0.012438 is 3.8% of average load 0.329021 LDB: TIME 85305.5 LOAD: AVG 0.329021 MAX 0.363128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85305.5 LOAD: AVG 0.329021 MAX 0.363128 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85305.5 LOAD: AVG 0.329021 MAX 0.347529 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85305.5 LDB: =============== DONE WITH MIGRATION ================ 85305.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47491000 -233.616 178.463 -337.384 178.463 -389.689 13.5676 -337.384 13.5676 229.205 GPRESSURE: 47491000 -64.4818 205.05 -402.111 133.17 -349.142 14.3253 -413.764 -46.6724 93.6989 PRESSAVG: 47491000 74.1512 -11.8826 9.14426 -11.8826 0.146057 -25.8176 9.14426 -25.8176 7.26314 GPRESSAVG: 47491000 72.6325 -11.8986 9.20605 -10.6438 -2.264 -25.6654 6.481 -27.1995 6.82462 TIMING: 47491000 CPU: 85307.8, 0.00979668/step Wall: 85307.8, 0.00979668/step, 6.82774 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47491000 1932.4718 10441.8918 6843.7500 83.6124 -81092.8092 338.4960 0.0000 0.0000 24680.0822 -36772.5050 313.6377 -61452.5872 -36592.5643 312.6954 -131.3666 -106.6415 349751.1889 27.1868 25.7310 PRESSURE: 47491500 -483.193 -89.7314 -82.1002 -89.7314 -80.2305 326.31 -82.1002 326.31 -572.529 GPRESSURE: 47491500 -584.2 -46.3451 -37.6132 -32.2775 -12.1912 231.606 -172.561 290.679 -513.936 PRESSAVG: 47491500 -53.9774 25.1537 -39.0575 25.1537 10.075 38.6895 -39.0575 38.6895 -15.4401 GPRESSAVG: 47491500 -54.6178 24.8381 -37.1269 24.763 9.80349 38.3443 -38.4165 38.9115 -14.1396 TIMING: 47491500 CPU: 85312.7, 0.00978208/step Wall: 85312.7, 0.00978208/step, 6.8162 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47491500 1920.0345 10636.8210 6858.7925 77.0537 -81330.1201 496.4857 0.0000 0.0000 24391.2549 -36949.6779 309.9672 -61340.9327 -36760.6201 311.4857 -378.6505 -370.1093 350889.2730 -19.7808 -19.6513 PRESSURE: 47492000 225.517 -35.8172 -158.01 -35.8172 205.614 168.875 -158.01 168.875 311.734 GPRESSURE: 47492000 337.602 -3.05262 -228.057 -122.172 147.359 150.901 -281.563 58.6948 318.482 PRESSAVG: 47492000 44.2505 48.3596 -32.546 48.3596 -57.3084 -6.82093 -32.546 -6.82093 0.379848 GPRESSAVG: 47492000 43.558 47.5086 -33.1997 47.7783 -56.6936 -7.59585 -32.1918 -9.0024 -1.02077 TIMING: 47492000 CPU: 85317.6, 0.00970616/step Wall: 85317.6, 0.00970616/step, 6.76196 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47492000 1967.1095 10513.0169 6854.2313 99.4448 -81835.9660 823.0377 0.0000 0.0000 24273.8968 -37305.2291 308.4758 -61579.1258 -37127.2055 309.8845 247.6220 267.8142 349687.6044 -4.2260 -4.7188 LDB: ============= START OF LOAD BALANCING ============== 85320.8 LDB: ============== END OF LOAD BALANCING =============== 85320.8 LDB: =============== DONE WITH MIGRATION ================ 85320.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85321.1 LDB: Largest compute 98 load 0.045147 is 13.6% of average load 0.330995 LDB: Average compute 0.012478 is 3.8% of average load 0.330995 LDB: TIME 85321.1 LOAD: AVG 0.330995 MAX 0.355077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85321.1 LOAD: AVG 0.330995 MAX 0.355077 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85321.2 LOAD: AVG 0.330995 MAX 0.348949 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85321.2 LDB: =============== DONE WITH MIGRATION ================ 85321.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47492500 116.382 -38.6348 -187.493 -38.6348 45.9937 -58.1897 -187.493 -58.1897 41.0285 GPRESSURE: 47492500 87.7131 -54.7391 -64.8134 -165.393 139.172 4.32783 -258.118 -183.399 47.5981 PRESSAVG: 47492500 9.35272 40.9457 7.07144 40.9457 -21.7126 59.7905 7.07144 59.7905 -16.071 GPRESSAVG: 47492500 7.23252 42.3755 5.57839 40.8611 -19.3211 60.2195 8.6674 57.8708 -16.2835 TIMING: 47492500 CPU: 85322.5, 0.00977324/step Wall: 85322.5, 0.00977324/step, 6.80733 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47492500 1849.7455 10445.1802 6899.6806 77.6829 -81384.5026 496.5041 0.0000 0.0000 24442.9700 -37172.7393 310.6244 -61615.7093 -36989.6047 309.8787 67.8014 91.4945 351148.2150 -9.4769 -9.4574 PRESSURE: 47493000 216.063 637.944 282.129 637.944 142.606 -462.972 282.129 -462.972 7.16969 GPRESSURE: 47493000 302.305 537.748 176.407 684.901 44.1255 -252.295 388.455 -360.617 135.765 PRESSAVG: 47493000 42.911 -21.2787 33.4426 -21.2787 -58.5782 25.6925 33.4426 25.6925 -4.38944 GPRESSAVG: 47493000 44.1917 -23.0188 34.9576 -19.2372 -57.5356 27.8065 31.8782 27.9986 -6.09544 TIMING: 47493000 CPU: 85327.3, 0.0097254/step Wall: 85327.3, 0.0097254/step, 6.77266 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47493000 1925.5479 10531.0358 6932.2184 89.9145 -81218.5174 561.5547 0.0000 0.0000 24240.2528 -36937.9933 308.0483 -61178.2460 -36773.0079 310.2907 121.9463 160.7321 349400.4355 -6.6855 -6.4798 PRESSURE: 47493500 -274.613 129.472 -15.1415 129.472 -315.154 73.0805 -15.1415 73.0805 -717.021 GPRESSURE: 47493500 -341.792 231.855 -127.868 -18.1178 -213.028 -27.4483 187.581 95.5857 -673.208 PRESSAVG: 47493500 -17.3538 24.1293 -21.0281 24.1293 -0.0337161 -9.43544 -21.0281 -9.43544 15.7838 GPRESSAVG: 47493500 -17.7286 24.3308 -22.1582 23.6044 0.216571 -9.742 -22.161 -7.24081 15.804 TIMING: 47493500 CPU: 85332.2, 0.00978336/step Wall: 85332.2, 0.00978336/step, 6.81167 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47493500 1920.1420 10401.0205 6892.7095 104.0505 -81071.4913 352.2720 0.0000 0.0000 24266.0419 -37135.2549 308.3760 -61401.2968 -36955.3492 310.1800 -435.5957 -409.3426 350701.9360 -0.5346 -0.5693 LDB: ============= START OF LOAD BALANCING ============== 85336.4 LDB: ============== END OF LOAD BALANCING =============== 85336.4 LDB: =============== DONE WITH MIGRATION ================ 85336.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85336.8 LDB: Largest compute 2514 load 0.044937 is 13.7% of average load 0.327986 LDB: Average compute 0.012440 is 3.8% of average load 0.327986 LDB: TIME 85336.8 LOAD: AVG 0.327986 MAX 0.351146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85336.8 LOAD: AVG 0.327986 MAX 0.351146 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85336.8 LOAD: AVG 0.327986 MAX 0.347322 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85336.8 LDB: =============== DONE WITH MIGRATION ================ 85336.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47494000 906.1 -38.7637 124.219 -38.7637 -133.54 143.119 124.219 143.119 -314.488 GPRESSURE: 47494000 788.973 90.0045 203.101 -42.3481 -46.7447 147.905 18.9564 155.443 -201.654 PRESSAVG: 47494000 -29.6347 31.8423 -9.51833 31.8423 27.015 29.8816 -9.51833 29.8816 -22.0213 GPRESSAVG: 47494000 -29.521 31.7379 -9.11117 30.9532 26.4038 28.1037 -10.3533 29.1137 -21.8433 TIMING: 47494000 CPU: 85337.1, 0.00977873/step Wall: 85337.1, 0.00977874/step, 6.80709 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47494000 1920.6058 10432.6066 6891.5064 79.6981 -81488.3588 712.7855 0.0000 0.0000 24311.8317 -37139.3248 308.9579 -61451.1565 -36960.6726 310.0541 152.6908 180.1915 349929.9887 -8.2137 -8.3202 PRESSURE: 47494500 349.358 200.1 95.1066 200.1 -112.571 43.7261 95.1066 43.7261 34.6529 GPRESSURE: 47494500 423.598 199.094 -9.66408 159.339 -155.381 -17.7277 -35.0709 34.285 26.0569 PRESSAVG: 47494500 28.1588 5.04913 -59.9718 5.04913 -7.71062 23.2139 -59.9718 23.2139 -13.9064 GPRESSAVG: 47494500 27.3679 6.22423 -61.6498 4.87426 -7.05168 24.2666 -58.575 23.4292 -13.6471 TIMING: 47494500 CPU: 85342, 0.00978931/step Wall: 85342, 0.00978931/step, 6.81309 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47494500 1863.7697 10454.6961 6937.3890 82.7889 -81472.0320 663.9302 0.0000 0.0000 24279.0903 -37190.3679 308.5418 -61469.4582 -37016.3776 309.7910 90.4803 98.0913 350215.4793 2.1806 2.2230 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 -507.861 -140.399 38.7896 -140.399 -600.731 -77.0996 38.7896 -77.0996 -301.241 GPRESSURE: 47495000 -603.435 -214.174 -28.9553 -126.706 -547.949 -210.078 68.3071 -95.6973 -173.174 PRESSAVG: 47495000 -4.4372 -0.557514 -29.0528 -0.557514 82.7109 3.62487 -29.0528 3.62487 0.627443 GPRESSAVG: 47495000 -2.59482 -2.04576 -28.0973 0.130213 82.3089 2.31215 -31.1705 3.19902 0.342809 TIMING: 47495000 CPU: 85346.9, 0.00976554/step Wall: 85346.9, 0.00976554/step, 6.79519 hours remaining, 3952.000000 MB of memory 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 1903.7338 10469.2396 6881.9817 100.3121 -81387.8102 278.5717 0.0000 0.0000 24426.9074 -37327.0639 310.4203 -61753.9713 -37143.3627 309.5688 -469.9443 -441.5190 349074.8513 26.3004 26.6856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47495000 LDB: ============= START OF LOAD BALANCING ============== 85352 LDB: ============== END OF LOAD BALANCING =============== 85352 LDB: =============== DONE WITH MIGRATION ================ 85352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85352.4 LDB: Largest compute 2812 load 0.041861 is 12.7% of average load 0.329776 LDB: Average compute 0.012463 is 3.8% of average load 0.329776 LDB: TIME 85352.4 LOAD: AVG 0.329776 MAX 0.353398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85352.4 LOAD: AVG 0.329776 MAX 0.353398 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85352.4 LOAD: AVG 0.329776 MAX 0.3493 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85352.4 LDB: =============== DONE WITH MIGRATION ================ 85352.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47495500 -226.548 -272.234 -81.9631 -272.234 -698.142 -261.267 -81.9631 -261.267 -280.283 GPRESSURE: 47495500 -233.87 -180.648 57.6 -217.492 -539.828 -172.993 -109.871 -166.977 -351.826 PRESSAVG: 47495500 -60.3764 -2.51172 15.2768 -2.51172 110.418 3.58714 15.2768 3.58714 -9.48162 GPRESSAVG: 47495500 -62.4695 -1.42701 14.2184 -4.23759 110.399 4.48628 15.4007 3.5937 -7.70254 TIMING: 47495500 CPU: 85351.8, 0.0098024/step Wall: 85351.8, 0.0098024/step, 6.81947 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47495500 1881.2763 10465.2673 6883.0017 83.6660 -81113.3600 348.6677 0.0000 0.0000 24289.6178 -37161.8632 308.6756 -61451.4810 -36982.9323 309.6847 -401.6576 -375.1749 349753.2462 13.5201 13.4089 PRESSURE: 47496000 -449.381 106.406 108.085 106.406 -36.1603 -62.4364 108.085 -62.4364 -96.7352 GPRESSURE: 47496000 -441.956 195.361 137.069 -15.0902 55.3395 -129.814 198.513 -16.5955 -67.0905 PRESSAVG: 47496000 -16.8706 -22.3841 -29.664 -22.3841 35.1892 -9.97434 -29.664 -9.97434 23.0011 GPRESSAVG: 47496000 -16.9071 -22.3507 -29.2978 -21.6078 36.9754 -12.4077 -30.166 -10.33 23.37 TIMING: 47496000 CPU: 85356.7, 0.00983504/step Wall: 85356.7, 0.00983504/step, 6.84082 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47496000 1846.4688 10407.1593 6911.4855 91.5883 -81420.0810 606.2573 0.0000 0.0000 24356.8259 -37200.2959 309.5297 -61557.1219 -37027.9419 310.0585 -194.0921 -151.2356 350335.8374 13.7732 14.4794 PRESSURE: 47496500 -44.9542 -135.807 259.485 -135.807 259.936 143.908 259.485 143.908 -131.337 GPRESSURE: 47496500 -28.9587 -116.557 284.379 -66.5808 328.674 -40.9809 135.361 88.108 -157.007 PRESSAVG: 47496500 10.0908 -44.8641 -12.2341 -44.8641 14.5324 -34.2115 -12.2341 -34.2115 47.9524 GPRESSAVG: 47496500 10.7422 -44.1503 -14.9712 -45.9297 13.0742 -33.3545 -11.6571 -34.3621 46.9376 TIMING: 47496500 CPU: 85361.6, 0.00972659/step Wall: 85361.6, 0.00972659/step, 6.76403 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47496500 1887.5824 10444.5065 6861.4607 96.9223 -81474.4095 725.3682 0.0000 0.0000 24391.9990 -37066.5704 309.9767 -61458.5694 -36898.7577 309.8522 27.8817 47.5692 350857.5060 24.1919 23.5847 LDB: ============= START OF LOAD BALANCING ============== 85367.7 LDB: ============== END OF LOAD BALANCING =============== 85367.7 LDB: =============== DONE WITH MIGRATION ================ 85367.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85368 LDB: Largest compute 2528 load 0.044598 is 13.5% of average load 0.329800 LDB: Average compute 0.012485 is 3.8% of average load 0.329800 LDB: TIME 85368.1 LOAD: AVG 0.3298 MAX 0.352773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85368.1 LOAD: AVG 0.3298 MAX 0.352773 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85368.1 LOAD: AVG 0.3298 MAX 0.349071 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85368.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85368.1 PRESSURE: 47497000 19.8993 202.671 -31.7427 202.671 -74.5178 -213.703 -31.7427 -213.703 153.7 GPRESSURE: 47497000 -34.3836 182.418 -80.308 78.9046 81.3153 -179.692 -11.6977 -391.022 75.2148 PRESSAVG: 47497000 -9.41629 59.9075 -9.85917 59.9075 4.19376 10.6546 -9.85917 10.6546 17.8427 GPRESSAVG: 47497000 -10.2063 59.7265 -9.11112 59.5211 3.06815 12.4489 -11.034 10.5044 19.5767 TIMING: 47497000 CPU: 85366.5, 0.00975547/step Wall: 85366.5, 0.00975547/step, 6.78276 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47497000 1915.7181 10496.2038 6889.7758 81.2083 -81182.0067 383.1802 0.0000 0.0000 24504.5787 -36911.3418 311.4074 -61415.9205 -36729.7106 310.5142 33.0272 40.7155 348985.4006 4.2067 4.1462 PRESSURE: 47497500 107.907 177.781 -470.341 177.781 -369.977 139.175 -470.341 139.175 -20.1036 GPRESSURE: 47497500 221.475 33.8703 -344.942 131.526 -316.683 -79.2098 -356.527 20.2027 -63.3507 PRESSAVG: 47497500 16.4395 -8.04 -50.0245 -8.04 -12.1633 17.98 -50.0245 17.98 25.1114 GPRESSAVG: 47497500 17.3989 -9.39036 -51.1733 -8.6425 -12.4006 16.7709 -47.7832 18.8345 25.2169 TIMING: 47497500 CPU: 85371.3, 0.00972349/step Wall: 85371.3, 0.00972349/step, 6.75918 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47497500 1913.3194 10510.8567 6916.9551 95.2863 -81108.7400 500.2949 0.0000 0.0000 24419.1092 -36752.9185 310.3212 -61172.0276 -36577.1053 311.9377 -94.0576 -52.8530 349943.6779 9.7959 10.0717 PRESSURE: 47498000 229.4 -3.62923 34.2828 -3.62923 -72.8372 -70.6674 34.2828 -70.6674 816.124 GPRESSURE: 47498000 105.786 -19.3544 88.3903 9.24625 108.752 14.7642 166.872 1.51729 779.119 PRESSAVG: 47498000 60.1186 -23.1306 -6.07423 -23.1306 -28.4253 27.1768 -6.07423 27.1768 -25.4744 GPRESSAVG: 47498000 58.6745 -24.8025 -5.01441 -23.3281 -27.8418 26.4205 -7.61966 25.7187 -25.4459 TIMING: 47498000 CPU: 85376.2, 0.00972573/step Wall: 85376.2, 0.00972573/step, 6.75938 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47498000 1877.6189 10303.1708 6955.6576 91.0734 -81486.0306 577.5957 0.0000 0.0000 24423.7697 -37257.1445 310.3804 -61680.9142 -37084.1875 310.3857 324.2289 331.2192 349495.1644 2.0730 1.7956 PRESSURE: 47498500 -316.715 -194.159 -49.3359 -194.159 -37.2484 126.006 -49.3359 126.006 -159.872 GPRESSURE: 47498500 -267.736 -214.16 89.812 -246.514 -13.5995 215.691 27.4324 88.752 -200.094 PRESSAVG: 47498500 13.2897 -14.7394 38.3054 -14.7394 55.4382 -1.61387 38.3054 -1.61387 3.26026 GPRESSAVG: 47498500 13.681 -13.4577 37.6517 -12.6311 55.8352 -0.781552 38.5951 -2.35125 3.75444 TIMING: 47498500 CPU: 85381, 0.00972574/step Wall: 85381, 0.00972574/step, 6.75804 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47498500 1889.0532 10470.8828 6908.6925 94.9674 -81286.4846 471.8265 0.0000 0.0000 24307.8971 -37143.1652 308.9079 -61451.0623 -36957.4110 308.9620 -171.2785 -160.4768 349820.4132 23.9960 24.4235 LDB: ============= START OF LOAD BALANCING ============== 85383.2 LDB: ============== END OF LOAD BALANCING =============== 85383.2 LDB: =============== DONE WITH MIGRATION ================ 85383.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85383.6 LDB: Largest compute 2528 load 0.046936 is 14.2% of average load 0.330995 LDB: Average compute 0.012489 is 3.8% of average load 0.330995 LDB: TIME 85383.6 LOAD: AVG 0.330995 MAX 0.35601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85383.6 LOAD: AVG 0.330995 MAX 0.35601 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85383.6 LOAD: AVG 0.330995 MAX 0.350302 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85383.6 LDB: =============== DONE WITH MIGRATION ================ 85383.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47499000 -99.7878 188.66 -43.5782 188.66 -954.64 -37.0719 -43.5782 -37.0719 -254.363 GPRESSURE: 47499000 -224.07 144.629 -149.107 241.497 -740.21 -122.797 -153.501 -52.072 -260.864 PRESSAVG: 47499000 67.2459 14.3927 -3.35282 14.3927 27.6764 -2.36833 -3.35282 -2.36833 -21.3719 GPRESSAVG: 47499000 64.4491 14.6185 -4.33001 13.8414 27.327 -2.07464 -3.21698 -1.17371 -22.275 TIMING: 47499000 CPU: 85385.9, 0.00978301/step Wall: 85385.9, 0.00978301/step, 6.79647 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47499000 1899.6384 10441.0227 6950.6787 83.7239 -81167.6068 315.2051 0.0000 0.0000 24416.3895 -37060.9485 310.2867 -61477.3380 -36875.3500 310.7513 -436.2635 -408.3814 349975.5675 24.5168 23.1670 PRESSURE: 47499500 94.6395 95.8532 -138.943 95.8532 102.543 -20.1344 -138.943 -20.1344 261.607 GPRESSURE: 47499500 4.19532 192.149 -31.9616 -0.897168 128.995 -81.4047 -139.186 223.314 365.97 PRESSAVG: 47499500 39.9426 -9.11893 14.8156 -9.11893 -0.690935 -32.3034 14.8156 -32.3034 29.3952 GPRESSAVG: 47499500 41.4798 -10.2513 14.3306 -8.64066 -0.896104 -31.5962 15.6779 -33.1945 29.4223 TIMING: 47499500 CPU: 85390.8, 0.0097299/step Wall: 85390.8, 0.0097299/step, 6.75822 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47499500 1921.5714 10464.9936 6875.5230 86.4519 -81525.5382 710.2912 0.0000 0.0000 24298.8093 -37167.8979 308.7924 -61466.7072 -36993.3610 310.1753 152.9301 166.3869 349737.3099 22.8823 23.3354 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 16.4338 -112.983 -210.599 -112.983 373.821 -246.927 -210.599 -246.927 -37.9053 GPRESSURE: 47500000 103.648 -236.294 -152.406 -103.035 387.35 -321.075 -304.906 -154.041 -39.7312 PRESSAVG: 47500000 -11.2006 39.1748 -31.1513 39.1748 3.05266 8.67683 -31.1513 8.67683 -11.1582 GPRESSAVG: 47500000 -11.9134 39.1047 -31.4296 39.1032 1.93301 7.36014 -30.8061 8.00075 -10.9526 TIMING: 47500000 CPU: 85395.7, 0.00969252/step Wall: 85395.7, 0.00969252/step, 6.73092 hours remaining, 3952.000000 MB of memory 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 1890.4013 10472.3868 6849.3997 94.5632 -81690.1918 732.1764 0.0000 0.0000 24161.5740 -37489.6904 307.0484 -61651.2644 -37319.8487 310.5407 117.4498 150.4225 349025.5761 -6.4354 -6.9777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500000 LDB: ============= START OF LOAD BALANCING ============== 85398.8 LDB: ============== END OF LOAD BALANCING =============== 85398.8 LDB: =============== DONE WITH MIGRATION ================ 85398.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85399.2 LDB: Largest compute 2527 load 0.046931 is 14.2% of average load 0.331635 LDB: Average compute 0.012503 is 3.8% of average load 0.331635 LDB: TIME 85399.2 LOAD: AVG 0.331635 MAX 0.353406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85399.2 LOAD: AVG 0.331635 MAX 0.353406 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85399.2 LOAD: AVG 0.331635 MAX 0.350697 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85399.2 LDB: =============== DONE WITH MIGRATION ================ 85399.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47500500 -130.06 46.3738 228.184 46.3738 -72.7173 -274.732 228.184 -274.732 -19.6355 GPRESSURE: 47500500 -82.6845 128.439 196.031 106.535 58.2528 -152.802 81.0284 -209.337 -77.5077 PRESSAVG: 47500500 -6.25712 57.2404 -11.8601 57.2404 32.5116 25.3711 -11.8601 25.3711 -14.615 GPRESSAVG: 47500500 -6.68763 56.5068 -11.3789 54.7553 33.3672 26.9766 -12.8843 24.8514 -14.31 TIMING: 47500500 CPU: 85400.5, 0.00975803/step Wall: 85400.5, 0.00975803/step, 6.77506 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47500500 1882.0577 10406.0466 6851.3045 100.4969 -81721.5458 659.6492 0.0000 0.0000 24184.8408 -37637.1502 307.3441 -61821.9910 -37471.0237 307.9600 -74.1375 -33.9798 348434.0106 3.8798 4.1232 PRESSURE: 47501000 -603.29 286.057 54.9748 286.057 239.836 -47.122 54.9748 -47.122 -393.337 GPRESSURE: 47501000 -613.738 439.081 115.81 269.876 244.317 -106.938 -157.415 -101.707 -340.145 PRESSAVG: 47501000 18.5679 -24.7983 25.2018 -24.7983 0.817623 26.7336 25.2018 26.7336 23.2415 GPRESSAVG: 47501000 18.4378 -23.7574 28.1717 -26.981 -0.276289 25.317 24.7739 25.9471 23.2603 TIMING: 47501000 CPU: 85405.4, 0.00971199/step Wall: 85405.4, 0.00971199/step, 6.74174 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47501000 1882.3201 10522.3977 6856.9132 92.7297 -81155.0236 428.2494 0.0000 0.0000 24456.0349 -36916.3785 310.7905 -61372.4134 -36738.7094 308.4868 -252.2637 -236.5219 351756.5234 14.2090 13.8072 PRESSURE: 47501500 -257.413 -159.959 0.335152 -159.959 -123.068 230.99 0.335152 230.99 -20.3109 GPRESSURE: 47501500 -279.364 -194.467 -34.5684 -69.2957 -17.9701 198.447 69.1049 137.514 19.4123 PRESSAVG: 47501500 -31.5997 9.69037 19.23 9.69037 40.0075 32.8435 19.23 32.8435 -35.3461 GPRESSAVG: 47501500 -31.425 9.46304 18.4636 13.1009 41.0074 32.9437 19.7541 32.6989 -35.0619 TIMING: 47501500 CPU: 85410.2, 0.00972209/step Wall: 85410.2, 0.00972209/step, 6.7474 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47501500 1916.5889 10364.3468 6914.8128 89.5577 -81212.6252 446.0858 0.0000 0.0000 24396.5313 -37084.7020 310.0343 -61481.2333 -36907.3635 310.9364 -133.5973 -92.6405 349963.4683 -8.9795 -8.4932 LDB: ============= START OF LOAD BALANCING ============== 85414.4 LDB: ============== END OF LOAD BALANCING =============== 85414.4 LDB: =============== DONE WITH MIGRATION ================ 85414.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85414.8 LDB: Largest compute 132 load 0.045913 is 13.9% of average load 0.331248 LDB: Average compute 0.012472 is 3.8% of average load 0.331248 LDB: TIME 85414.8 LOAD: AVG 0.331248 MAX 0.350732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85414.8 LOAD: AVG 0.331248 MAX 0.350732 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85414.8 LOAD: AVG 0.331248 MAX 0.350732 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85414.8 LDB: =============== DONE WITH MIGRATION ================ 85414.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47502000 -143.681 178.858 51.4896 178.858 259.597 48.7208 51.4896 48.7208 142.023 GPRESSURE: 47502000 -131.969 258.075 -106.337 371.298 317.649 155.75 123.933 -3.63914 84.7421 PRESSAVG: 47502000 3.70087 -4.71524 16.3963 -4.71524 -9.72199 -2.86881 16.3963 -2.86881 11.8094 GPRESSAVG: 47502000 3.13332 -5.76755 18.487 -4.83055 -10.1907 -1.44097 19.3488 -2.86289 12.6205 TIMING: 47502000 CPU: 85415.1, 0.00973794/step Wall: 85415.1, 0.00973794/step, 6.75705 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47502000 1958.7706 10474.9026 6857.4729 89.2434 -81322.3476 655.8461 0.0000 0.0000 24371.1858 -36914.9261 309.7122 -61286.1120 -36741.2570 310.6712 85.9799 90.1406 349371.2349 1.9294 1.8544 PRESSURE: 47502500 -34.0718 20.9236 69.6169 20.9236 -331.338 25.1299 69.6169 25.1299 -8.6897 GPRESSURE: 47502500 -150.327 -39.4074 24.0103 -23.9656 -251.599 -205.58 120.855 -7.62866 62.6276 PRESSAVG: 47502500 -64.1835 -30.4576 13.1646 -30.4576 35.9803 35.9495 13.1646 35.9495 -15.0432 GPRESSAVG: 47502500 -65.6037 -29.6366 13.3437 -31.5837 35.3807 35.6227 11.1686 34.6526 -14.4508 TIMING: 47502500 CPU: 85420, 0.0097634/step Wall: 85420, 0.0097634/step, 6.77336 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47502500 1889.2410 10316.3016 6849.1388 97.1201 -81417.3790 611.8241 0.0000 0.0000 24526.0429 -37127.7106 311.6801 -61653.7535 -36935.7953 310.9822 -124.6998 -113.0993 349478.0839 -14.4155 -14.8913 PRESSURE: 47503000 303.179 -74.4758 12.5149 -74.4758 221.276 31.7614 12.5149 31.7614 365.428 GPRESSURE: 47503000 264.886 -57.3942 -3.3989 -136.689 292.102 -76.0845 23.583 81.261 386.418 PRESSAVG: 47503000 14.1759 11.8522 0.322116 11.8522 17.2886 -24.8766 0.322116 -24.8766 -1.16215 GPRESSAVG: 47503000 15.8546 10.5611 -1.41344 14.0686 20.0515 -25.3061 0.482449 -27.8027 -0.241976 TIMING: 47503000 CPU: 85424.9, 0.0097757/step Wall: 85424.9, 0.0097757/step, 6.78054 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47503000 1814.2688 10405.2681 6852.6694 87.9563 -81397.1534 606.2373 0.0000 0.0000 24442.4570 -37188.2965 310.6179 -61630.7535 -37002.4034 309.7980 296.6274 314.4686 350662.5510 10.1008 11.8880 LDB: ============= START OF LOAD BALANCING ============== 85430 LDB: ============== END OF LOAD BALANCING =============== 85430 LDB: =============== DONE WITH MIGRATION ================ 85430 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85430.4 LDB: Largest compute 2514 load 0.047257 is 14.4% of average load 0.328819 LDB: Average compute 0.012443 is 3.8% of average load 0.328819 LDB: TIME 85430.4 LOAD: AVG 0.328819 MAX 0.360944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85430.4 LOAD: AVG 0.328819 MAX 0.360944 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85430.4 LOAD: AVG 0.328819 MAX 0.347629 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85430.4 LDB: =============== DONE WITH MIGRATION ================ 85430.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47503500 234.823 -76.7015 357.741 -76.7015 -65.2178 317.443 357.741 317.443 170.617 GPRESSURE: 47503500 242.327 61.6643 288.27 47.8323 25.4744 325.272 196.298 206.563 145.293 PRESSAVG: 47503500 -68.8561 -30.9408 46.0109 -30.9408 46.7618 37.0137 46.0109 37.0137 5.18201 GPRESSAVG: 47503500 -69.4904 -28.8748 49.8104 -31.6526 47.7183 35.5414 45.3443 36.0077 5.39339 TIMING: 47503500 CPU: 85429.8, 0.00976314/step Wall: 85429.8, 0.00976314/step, 6.77047 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47503500 1883.4790 10505.9052 6930.0748 82.8898 -81584.6417 657.6303 0.0000 0.0000 24518.7689 -37005.8939 311.5877 -61524.6628 -36832.4196 309.0096 113.4073 137.6980 348148.2899 -5.6374 -5.4596 PRESSURE: 47504000 -212.278 -212.441 46.9429 -212.441 69.7722 -107.884 46.9429 -107.884 154.446 GPRESSURE: 47504000 -112.963 -252.052 59.3306 -37.0622 38.6395 -118.973 33.1242 -81.0511 166.455 PRESSAVG: 47504000 7.21983 -16.1266 -3.05594 -16.1266 14.236 -30.1215 -3.05594 -30.1215 -7.1535 GPRESSAVG: 47504000 7.04095 -17.4589 -2.04241 -17.3746 14.2871 -27.4315 -4.13491 -32.7282 -7.59238 TIMING: 47504000 CPU: 85434.6, 0.00973781/step Wall: 85434.6, 0.00973781/step, 6.75155 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47504000 1918.8758 10379.3690 6931.9201 98.3334 -81358.1821 436.7784 0.0000 0.0000 24503.5915 -37089.3140 311.3948 -61592.9054 -36909.8220 310.4925 3.9802 30.7108 349012.3461 4.7675 4.5785 PRESSURE: 47504500 -237.482 -311.437 -48.3958 -311.437 -219.285 133.483 -48.3958 133.483 26.9552 GPRESSURE: 47504500 -82.5481 -190.845 12.9222 -274.204 -240.972 264.784 41.7734 212.332 -7.35423 PRESSAVG: 47504500 24.3757 43.9982 -23.2329 43.9982 35.3473 10.9479 -23.2329 10.9479 5.86088 GPRESSAVG: 47504500 23.3338 43.1105 -22.7837 45.126 36.6494 9.98951 -24.0711 10.7266 7.17118 TIMING: 47504500 CPU: 85439.5, 0.00974558/step Wall: 85439.5, 0.00974558/step, 6.75558 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47504500 1937.7470 10491.3672 6861.1428 88.3286 -81375.8423 681.9738 0.0000 0.0000 24228.3697 -37086.9132 307.8973 -61315.2829 -36908.0739 309.2606 -143.2709 -110.2915 349719.6124 21.8613 22.3848 LDB: ============= START OF LOAD BALANCING ============== 85445.6 LDB: ============== END OF LOAD BALANCING =============== 85445.6 LDB: =============== DONE WITH MIGRATION ================ 85445.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85446 LDB: Largest compute 2527 load 0.044488 is 13.5% of average load 0.328886 LDB: Average compute 0.012422 is 3.8% of average load 0.328886 LDB: TIME 85446 LOAD: AVG 0.328886 MAX 0.352723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85446 LOAD: AVG 0.328886 MAX 0.352723 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85446 LOAD: AVG 0.328886 MAX 0.348397 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85446 LDB: =============== DONE WITH MIGRATION ================ 85446 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 -209.332 396.631 92.9688 396.631 -239.657 -207.661 92.9688 -207.661 -429.38 GPRESSURE: 47505000 -206.704 392.483 114.187 323.806 -215.404 -138.864 149.197 -294.748 -340.544 PRESSAVG: 47505000 3.9504 -52.7491 32.6697 -52.7491 -68.2987 -2.74481 32.6697 -2.74481 48.2895 GPRESSAVG: 47505000 3.92172 -53.8429 32.3571 -52.4241 -67.9431 -2.95601 31.1018 -2.2777 48.7581 TIMING: 47505000 CPU: 85444.4, 0.00980332/step Wall: 85444.4, 0.00980332/step, 6.79425 hours remaining, 3952.000000 MB of memory 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 1910.5150 10504.2579 6916.6383 97.1756 -81351.0960 686.6719 0.0000 0.0000 24399.8680 -36835.9694 310.0767 -61235.8374 -36668.1868 310.0850 -292.7897 -254.2170 350558.5596 -5.3529 -5.0878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47505000 PRESSURE: 47505500 -141.785 3.70762 13.0506 3.70762 -625.614 548.387 13.0506 548.387 -373.145 GPRESSURE: 47505500 27.2178 161.246 73.3354 87.9932 -549.514 713.35 -177.967 471.626 -519.01 PRESSAVG: 47505500 -16.0181 -6.72249 -6.36595 -6.72249 22.523 -27.1728 -6.36595 -27.1728 6.06894 GPRESSAVG: 47505500 -14.2629 -6.16057 -4.60094 -7.55496 21.6478 -24.9149 -6.25492 -28.4708 4.84987 TIMING: 47505500 CPU: 85449.3, 0.00975384/step Wall: 85449.3, 0.00975384/step, 6.7586 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47505500 1909.7135 10362.3413 6921.5362 92.5073 -81035.0926 392.4503 0.0000 0.0000 24349.9320 -37006.6120 309.4421 -61356.5440 -36826.4925 310.1013 -380.1817 -347.1020 350280.8875 4.1913 4.0783 PRESSURE: 47506000 -96.9709 461.229 -28.7243 461.229 580.399 -300.266 -28.7243 -300.266 219.859 GPRESSURE: 47506000 -25.6063 431.417 198.028 439.573 435.115 -442.112 -119.376 -254.286 322.534 PRESSAVG: 47506000 7.70723 60.3441 -1.06313 60.3441 -6.47648 -43.0907 -1.06313 -43.0907 40.8633 GPRESSAVG: 47506000 6.93052 57.9604 -0.676866 60.1123 -5.93627 -42.9639 -1.11882 -40.9021 40.072 TIMING: 47506000 CPU: 85454.1, 0.00971602/step Wall: 85454.1, 0.00971602/step, 6.73104 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47506000 1917.4636 10622.7979 6932.1396 81.6880 -81407.1506 673.3850 0.0000 0.0000 24236.1048 -36943.5717 307.9956 -61179.6764 -36776.1887 310.0633 234.4290 244.0143 349932.3802 14.0314 13.6888 PRESSURE: 47506500 598.944 465.718 -130.619 465.718 189.197 -141.536 -130.619 -141.536 -505.881 GPRESSURE: 47506500 431.756 450.434 -155.029 449.977 280.375 -110.993 -150.301 110.108 -313.898 PRESSAVG: 47506500 16.7835 66.306 -23.9213 66.306 -14.6829 -25.6873 -23.9213 -25.6873 -4.00961 GPRESSAVG: 47506500 19.7219 65.1582 -23.1832 64.9646 -16.9058 -25.8674 -25.1579 -24.5259 -2.77412 TIMING: 47506500 CPU: 85459, 0.00968331/step Wall: 85459, 0.00968331/step, 6.70704 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47506500 1930.2011 10443.2918 6887.3084 97.7375 -81212.4801 646.0362 0.0000 0.0000 24402.8016 -36805.1036 310.1140 -61207.9051 -36632.3384 311.2905 94.0867 132.7446 349030.1848 -0.6363 0.0140 LDB: ============= START OF LOAD BALANCING ============== 85461.2 LDB: ============== END OF LOAD BALANCING =============== 85461.2 LDB: =============== DONE WITH MIGRATION ================ 85461.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85461.6 LDB: Largest compute 2527 load 0.045762 is 13.9% of average load 0.330390 LDB: Average compute 0.012525 is 3.8% of average load 0.330390 LDB: TIME 85461.6 LOAD: AVG 0.33039 MAX 0.355994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85461.6 LOAD: AVG 0.33039 MAX 0.355994 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85461.6 LOAD: AVG 0.33039 MAX 0.350034 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85461.6 LDB: =============== DONE WITH MIGRATION ================ 85461.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47507000 113.155 -110.787 -340.651 -110.787 -188.106 269.247 -340.651 269.247 -237.25 GPRESSURE: 47507000 197.366 14.0724 -231.094 -130.296 -253.806 128.855 -390.772 204.227 -165.808 PRESSAVG: 47507000 6.96167 58.5338 -11.4869 58.5338 -15.6523 -6.794 -11.4869 -6.794 27.6449 GPRESSAVG: 47507000 6.84039 59.1955 -9.10125 60.6862 -15.1223 -5.51139 -13.746 -7.11816 28.5394 TIMING: 47507000 CPU: 85463.8, 0.00970216/step Wall: 85463.8, 0.00970216/step, 6.71874 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47507000 1920.1796 10487.4555 6955.8265 90.1389 -81432.9731 568.5622 0.0000 0.0000 24352.6209 -37058.1895 309.4763 -61410.8104 -36878.9937 310.5927 -104.0669 -74.0823 350616.4360 6.3181 6.7525 PRESSURE: 47507500 24.7043 -195.081 -173.937 -195.081 -260.49 -65.291 -173.937 -65.291 -75.9918 GPRESSURE: 47507500 -48.2069 -104.603 -139.432 -90.9356 -129.703 -99.3825 15.2237 -203.241 -48.4357 PRESSAVG: 47507500 19.6931 64.1675 -32.2206 64.1675 -10.7997 -82.3676 -32.2206 -82.3676 -21.7867 GPRESSAVG: 47507500 21.195 64.0511 -33.8128 63.9249 -11.7874 -81.7229 -31.6462 -84.5672 -23.0734 TIMING: 47507500 CPU: 85468.7, 0.00966437/step Wall: 85468.7, 0.00966437/step, 6.69123 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47507500 1895.5935 10405.0711 6881.2511 92.6155 -81197.4146 528.4019 0.0000 0.0000 24378.0202 -37016.4612 309.7991 -61394.4814 -36820.7743 310.3229 -103.9258 -75.4484 351000.8081 -4.2978 -4.5553 PRESSURE: 47508000 -451.385 2.47262 -89.1037 2.47262 -222.403 330.628 -89.1037 330.628 -305.304 GPRESSURE: 47508000 -551.483 -14.3846 -172.943 -73.814 -185.849 449.106 -252.133 407.824 -208.481 PRESSAVG: 47508000 -0.61336 15.3191 3.74958 15.3191 -1.76934 -34.1529 3.74958 -34.1529 -3.39926 GPRESSAVG: 47508000 -0.604472 14.4271 4.46002 15.4816 -2.44914 -34.2626 4.41318 -33.2032 -6.19783 TIMING: 47508000 CPU: 85473.5, 0.00963221/step Wall: 85473.5, 0.00963221/step, 6.66763 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47508000 1952.5755 10554.1235 6876.7733 90.7244 -81119.5628 485.9211 0.0000 0.0000 24331.9218 -36827.5232 309.2132 -61159.4450 -36644.6398 310.7826 -326.3641 -315.2711 350938.2719 -1.9273 -3.0838 LDB: ============= START OF LOAD BALANCING ============== 85476.6 LDB: ============== END OF LOAD BALANCING =============== 85476.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85476.6 LDB: ============= START OF LOAD BALANCING ============== 85477 LDB: Largest compute 2514 load 0.044561 is 13.5% of average load 0.329785 LDB: Average compute 0.012446 is 3.8% of average load 0.329785 LDB: TIME 85477 LOAD: AVG 0.329785 MAX 0.35488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85477 LOAD: AVG 0.329785 MAX 0.35488 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85477 LOAD: AVG 0.329785 MAX 0.349137 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85477 LDB: =============== DONE WITH MIGRATION ================ 85477 Info: useSync: 1 useProxySync: 0 PRESSURE: 47508500 -2.15966 188.842 165.167 188.842 203.757 184.505 165.167 184.505 229.044 GPRESSURE: 47508500 -9.37885 269.388 193.199 248.838 349.835 126.628 17.1843 312.584 97.992 PRESSAVG: 47508500 24.5437 2.50663 36.0802 2.50663 -4.97129 7.64908 36.0802 7.64908 -12.7733 GPRESSAVG: 47508500 26.1271 2.32751 35.3291 3.43543 -3.46615 5.40181 36.848 6.75253 -12.8941 TIMING: 47508500 CPU: 85478.4, 0.00976704/step Wall: 85478.4, 0.00976704/step, 6.75961 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47508500 1934.0781 10428.2889 6903.4148 72.5044 -81700.7306 778.3544 0.0000 0.0000 24419.5117 -37164.5784 310.3263 -61584.0901 -36985.6251 309.8564 143.5472 146.1495 348791.6031 2.2664 3.2556 PRESSURE: 47509000 102.52 203.34 134.698 203.34 122.763 70.6418 134.698 70.6418 -86.2703 GPRESSURE: 47509000 302.775 135.011 181.815 175.096 -24.3433 215.636 61.8965 120.212 -162.719 PRESSAVG: 47509000 -8.90897 31.8654 59.8406 31.8654 21.3132 39.6099 59.8406 39.6099 20.6209 GPRESSAVG: 47509000 -10.5689 31.7902 59.5088 32.5182 20.4615 41.8848 58.6847 38.2722 21.5131 TIMING: 47509000 CPU: 85483.2, 0.00972893/step Wall: 85483.2, 0.00972893/step, 6.73188 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47509000 1924.8148 10352.8178 6904.7364 89.4633 -81222.8431 573.1047 0.0000 0.0000 24167.6971 -37210.2089 307.1262 -61377.9061 -37018.6431 308.9689 46.3378 38.5711 350918.0689 11.0084 10.4686 PRESSURE: 47509500 -92.0908 -94.4158 30.1498 -94.4158 -334.198 181.938 30.1498 181.938 -96.2266 GPRESSURE: 47509500 -79.8161 -52.8935 28.5449 -78.5338 -333.436 49.0465 -18.2511 332.092 -64.4647 PRESSAVG: 47509500 -24.2989 -25.2127 -16.3554 -25.2127 27.2292 13.8007 -16.3554 13.8007 -6.67323 GPRESSAVG: 47509500 -24.5768 -25.7786 -16.6699 -25.4669 28.4525 12.964 -14.8577 15.9152 -4.44479 TIMING: 47509500 CPU: 85488.1, 0.00964651/step Wall: 85488.1, 0.00964651/step, 6.67351 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47509500 1925.8447 10226.5410 6914.7020 87.2755 -81121.7242 563.1457 0.0000 0.0000 24182.8538 -37221.3615 307.3189 -61404.2153 -37039.2372 308.7732 -174.1718 -159.2390 349594.1276 -1.2476 -0.1897 LDB: ============= START OF LOAD BALANCING ============== 85492.2 LDB: ============== END OF LOAD BALANCING =============== 85492.2 LDB: =============== DONE WITH MIGRATION ================ 85492.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85492.6 LDB: Largest compute 2514 load 0.043344 is 13.1% of average load 0.330795 LDB: Average compute 0.012471 is 3.8% of average load 0.330795 LDB: TIME 85492.6 LOAD: AVG 0.330795 MAX 0.35592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85492.6 LOAD: AVG 0.330795 MAX 0.35592 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85492.6 LOAD: AVG 0.330795 MAX 0.350282 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85492.6 LDB: =============== DONE WITH MIGRATION ================ 85492.6 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 -258.728 -94.8096 355.707 -94.8096 500.733 -0.7107 355.707 -0.7107 514.382 GPRESSURE: 47510000 -146.068 -18.2242 359.21 -151.381 561.522 -18.604 329.09 -123.812 454.976 PRESSAVG: 47510000 26.4174 -31.194 27.6847 -31.194 -8.31292 14.0746 27.6847 14.0746 18.9976 GPRESSAVG: 47510000 24.4389 -28.5976 29.588 -31.6897 -7.7601 13.2367 26.5413 13.0385 18.5693 TIMING: 47510000 CPU: 85493, 0.00983139/step Wall: 85493, 0.00983139/step, 6.80005 hours remaining, 3952.000000 MB of memory 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 1908.7945 10422.8573 6873.5419 96.7669 -81271.7611 537.3479 0.0000 0.0000 24239.3612 -37193.0915 308.0370 -61432.4527 -37020.2244 308.4449 252.1291 290.1435 348972.5492 12.3674 11.7494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47510000 PRESSURE: 47510500 -343.884 132.547 75.0646 132.547 77.9111 402.529 75.0646 402.529 -203.39 GPRESSURE: 47510500 -374.549 39.4678 -27.9593 57.6414 157.636 331.651 -10.139 272.497 -190.491 PRESSAVG: 47510500 -17.7113 -20.7971 -24.7142 -20.7971 82.6237 1.00466 -24.7142 1.00466 23.5839 GPRESSAVG: 47510500 -17.4204 -21.7564 -22.7055 -22.8543 84.7381 1.41158 -24.7688 -0.218843 22.3095 TIMING: 47510500 CPU: 85497.9, 0.00976883/step Wall: 85497.9, 0.00976883/step, 6.75542 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47510500 1903.1346 10484.6641 6949.7440 86.3695 -81355.1350 614.3816 0.0000 0.0000 24379.5928 -36937.2484 309.8190 -61316.8412 -36756.6410 310.0915 -156.4542 -135.8013 350286.1625 29.4988 29.8757 PRESSURE: 47511000 -141.2 -187.511 49.0771 -187.511 341.775 -312.633 49.0771 -312.633 351.24 GPRESSURE: 47511000 -49.7396 -111.424 92.1878 -158.284 259.665 -407.913 73.4792 -136.459 302.3 PRESSAVG: 47511000 -34.3648 17.5795 27.3723 17.5795 -9.54373 3.62166 27.3723 3.62166 8.67063 GPRESSAVG: 47511000 -35.8554 17.4986 26.4594 19.5647 -8.69602 4.63715 27.9386 4.93301 9.40597 TIMING: 47511000 CPU: 85502.7, 0.00975119/step Wall: 85502.7, 0.00975119/step, 6.74187 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47511000 1897.9369 10444.6104 6923.6971 85.0397 -81416.6112 566.3576 0.0000 0.0000 24438.4101 -37060.5595 310.5665 -61498.9696 -36887.7204 309.6726 183.9382 170.7418 349588.7111 -11.7460 -11.7152 LDB: ============= START OF LOAD BALANCING ============== 85507.8 LDB: ============== END OF LOAD BALANCING =============== 85507.8 LDB: =============== DONE WITH MIGRATION ================ 85507.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85508.2 LDB: Largest compute 2527 load 0.046111 is 14.0% of average load 0.329770 LDB: Average compute 0.012476 is 3.8% of average load 0.329770 LDB: TIME 85508.2 LOAD: AVG 0.32977 MAX 0.364436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85508.2 LOAD: AVG 0.32977 MAX 0.364436 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85508.2 LOAD: AVG 0.32977 MAX 0.349092 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85508.2 LDB: =============== DONE WITH MIGRATION ================ 85508.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47511500 440.077 11.0551 228.79 11.0551 164.91 -411.524 228.79 -411.524 520.823 GPRESSURE: 47511500 450.902 61.7518 169.215 7.39369 55.4095 -418.145 273.539 -431.268 648.214 PRESSAVG: 47511500 -49.5697 -27.4084 -61.1368 -27.4084 33.473 16.9329 -61.1368 16.9329 5.11846 GPRESSAVG: 47511500 -48.7005 -28.6841 -61.1227 -27.3754 35.0498 17.9158 -59.6432 17.1422 4.67665 TIMING: 47511500 CPU: 85507.6, 0.00971127/step Wall: 85507.6, 0.00971127/step, 6.71292 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47511500 1869.4553 10448.8824 6909.5454 94.4710 -81581.9081 702.5728 0.0000 0.0000 24328.9181 -37228.0632 309.1751 -61556.9812 -37050.7325 309.8918 375.2700 384.8418 349275.7660 -3.6594 -2.9913 PRESSURE: 47512000 413.507 113.015 -211.721 113.015 184.288 -82.2034 -211.721 -82.2034 262.722 GPRESSURE: 47512000 449.882 43.5791 -224.371 23.0225 81.2665 -222.781 -42.6735 -41.495 402.182 PRESSAVG: 47512000 -0.451147 6.04117 -14.9207 6.04117 -6.88013 66.0026 -14.9207 66.0026 -18.8511 GPRESSAVG: 47512000 -1.78454 7.18858 -13.9726 7.60887 -6.07783 65.4709 -14.1217 65.844 -18.7113 TIMING: 47512000 CPU: 85512.4, 0.0096487/step Wall: 85512.4, 0.0096487/step, 6.66832 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47512000 1882.6004 10391.7309 6938.5554 80.4567 -81777.4521 674.8538 0.0000 0.0000 24501.0457 -37308.2094 311.3625 -61809.2551 -37135.0820 309.6028 286.8394 311.1100 348085.6955 -8.7275 -8.8579 PRESSURE: 47512500 58.9749 -114.307 373.616 -114.307 -320.311 -178.419 373.616 -178.419 590.42 GPRESSURE: 47512500 26.7509 -108.827 367.954 -324.299 -31.9079 -277.465 381.869 -220.231 376.137 PRESSAVG: 47512500 -37.5235 -52.0341 21.997 -52.0341 -0.488974 4.52803 21.997 4.52803 -13.388 GPRESSAVG: 47512500 -38.1403 -50.3547 21.3975 -53.5226 -1.11082 6.6189 24.2265 4.31125 -14.2725 TIMING: 47512500 CPU: 85517.3, 0.00967856/step Wall: 85517.3, 0.00967856/step, 6.68762 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47512500 1909.8246 10382.8463 6941.1491 101.1544 -81220.4012 277.7181 0.0000 0.0000 24356.7958 -37250.9130 309.5293 -61607.7088 -37067.3919 309.1632 109.6947 123.6600 349012.4332 -17.1335 -17.8412 LDB: ============= START OF LOAD BALANCING ============== 85523.3 LDB: ============== END OF LOAD BALANCING =============== 85523.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85523.3 LDB: ============= START OF LOAD BALANCING ============== 85523.7 LDB: Largest compute 2514 load 0.043642 is 13.2% of average load 0.330836 LDB: Average compute 0.012543 is 3.8% of average load 0.330836 LDB: TIME 85523.7 LOAD: AVG 0.330836 MAX 0.35211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85523.7 LOAD: AVG 0.330836 MAX 0.35211 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85523.7 LOAD: AVG 0.330836 MAX 0.350491 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85523.7 LDB: =============== DONE WITH MIGRATION ================ 85523.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47513000 -3.94188 -251.423 -209.4 -251.423 13.1927 6.12074 -209.4 6.12074 -97.9824 GPRESSURE: 47513000 109.151 -222.556 -55.1753 76.8502 -38.4707 118.634 -228.819 35.9222 -58.4565 PRESSAVG: 47513000 27.2909 -45.7596 -30.7125 -45.7596 -9.82391 33.5598 -30.7125 33.5598 -20.3711 GPRESSAVG: 47513000 28.0975 -46.2278 -29.6459 -46.0334 -8.2424 34.7938 -30.9673 34.059 -19.0769 TIMING: 47513000 CPU: 85522.1, 0.00968777/step Wall: 85522.1, 0.00968777/step, 6.69263 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47513000 1910.6273 10380.2260 6927.6749 75.6807 -81358.3271 431.9139 0.0000 0.0000 24347.6218 -37284.5825 309.4127 -61632.2042 -37105.0854 308.9027 -29.5772 4.0746 347828.0422 -0.9680 0.2594 PRESSURE: 47513500 -427.672 -117.298 -275.978 -117.298 -368.022 -95.8088 -275.978 -95.8088 -517.945 GPRESSURE: 47513500 -363.098 -28.6275 -25.8187 125.869 -435.741 -184.993 -375.314 -133.677 -453.634 PRESSAVG: 47513500 -8.29421 -16.9993 -42.6513 -16.9993 -19.5332 -12.5562 -42.6513 -12.5562 11.1308 GPRESSAVG: 47513500 -7.49297 -16.8882 -45.1983 -17.2534 -21.2534 -13.0528 -45.0023 -11.0845 12.0031 TIMING: 47513500 CPU: 85527, 0.00973008/step Wall: 85527, 0.00973008/step, 6.72051 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47513500 1918.7987 10492.8657 6885.0603 88.7071 -81311.1645 410.6424 0.0000 0.0000 24530.6116 -36984.4787 311.7382 -61515.0903 -36807.8538 310.1411 -437.8795 -417.4912 349559.3641 -5.5655 -5.5811 PRESSURE: 47514000 139.407 -159.851 -250.535 -159.851 238.473 -762.736 -250.535 -762.736 91.1805 GPRESSURE: 47514000 127.379 -179.59 -162.03 -136.427 164.907 -778.907 -150.087 -552.145 242.021 PRESSAVG: 47514000 -46.6775 -69.7114 -83.1658 -69.7114 44.5004 26.8152 -83.1658 26.8152 5.74385 GPRESSAVG: 47514000 -46.1694 -70.2809 -83.4945 -69.4876 44.7496 27.1346 -81.1312 27.6757 8.29668 TIMING: 47514000 CPU: 85531.8, 0.00974182/step Wall: 85531.8, 0.00974182/step, 6.72727 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47514000 1940.7830 10541.6784 6848.4800 82.0016 -81461.2265 448.2125 0.0000 0.0000 24444.8202 -37155.2508 310.6480 -61600.0710 -36976.3549 310.5655 156.3537 178.1022 347482.2498 1.1889 2.2923 PRESSURE: 47514500 -42.0904 -98.1129 -67.3267 -98.1129 53.7783 -61.343 -67.3267 -61.343 260.269 GPRESSURE: 47514500 -30.3449 9.97655 -27.1795 -148.195 80.4641 -150.269 -83.4701 -17.2526 277.322 PRESSAVG: 47514500 39.635 -9.3158 -2.76443 -9.3158 -104.38 -38.8243 -2.76443 -38.8243 -15.9618 GPRESSAVG: 47514500 40.2488 -9.38214 -3.1345 -9.95438 -104.9 -37.5089 0.293913 -37.5562 -17.6679 TIMING: 47514500 CPU: 85536.7, 0.00978127/step Wall: 85536.7, 0.00978127/step, 6.75315 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47514500 1933.9214 10481.1448 6867.4749 89.1019 -81319.8248 493.3777 0.0000 0.0000 24331.1688 -37123.6353 309.2037 -61454.8040 -36953.4067 310.0800 90.6522 109.1471 348712.6395 -26.9023 -27.4398 LDB: ============= START OF LOAD BALANCING ============== 85538.9 LDB: ============== END OF LOAD BALANCING =============== 85538.9 LDB: =============== DONE WITH MIGRATION ================ 85538.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85539.3 LDB: Largest compute 2514 load 0.045775 is 13.8% of average load 0.330881 LDB: Average compute 0.012505 is 3.8% of average load 0.330881 LDB: TIME 85539.3 LOAD: AVG 0.330881 MAX 0.356617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85539.3 LOAD: AVG 0.330881 MAX 0.356617 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85539.3 LOAD: AVG 0.330881 MAX 0.34844 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85539.3 LDB: =============== DONE WITH MIGRATION ================ 85539.3 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 -182.147 -40.8914 -41.9455 -40.8914 -190.58 26.0332 -41.9455 26.0332 -9.95093 GPRESSURE: 47515000 -224.002 -45.3589 81.5444 -51.0479 -85.4478 54.2373 -17.0562 79.784 14.3204 PRESSAVG: 47515000 -16.5982 -19.2464 -1.90794 -19.2464 0.330496 -0.909576 -1.90794 -0.909576 -2.49643 GPRESSAVG: 47515000 -18.9731 -20.1137 -1.48858 -17.6749 -1.50863 -0.546761 -3.22203 -2.16135 -1.71682 TIMING: 47515000 CPU: 85541.6, 0.00977295/step Wall: 85541.6, 0.00977294/step, 6.74605 hours remaining, 3952.000000 MB of memory 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 1941.6512 10340.4826 6918.9138 92.0494 -81390.0518 586.1082 0.0000 0.0000 24504.6234 -37006.2233 311.4079 -61510.8467 -36828.6274 310.3931 -127.5595 -98.3764 349586.4636 -6.2547 -7.3995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47515000 PRESSURE: 47515500 506.619 -131.331 -357.154 -131.331 -84.5686 465.565 -357.154 465.565 271.521 GPRESSURE: 47515500 455.931 -74.1874 -541.037 184.71 105.989 233.051 -256.629 463.606 190.875 PRESSAVG: 47515500 -12.4015 -8.06914 -9.62646 -8.06914 -17.8973 10.8334 -9.62646 10.8334 18.3181 GPRESSAVG: 47515500 -11.2316 -8.08174 -10.4657 -7.5789 -17.5434 8.53672 -10.3368 12.5562 16.9882 TIMING: 47515500 CPU: 85546.5, 0.00974673/step Wall: 85546.5, 0.00974673/step, 6.7266 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47515500 1938.6072 10409.0657 6916.8660 89.8620 -81536.4364 731.2770 0.0000 0.0000 24494.1102 -36956.6482 311.2743 -61450.7585 -36774.4412 311.3292 231.1905 250.9317 349463.9948 -3.9936 -3.9289 PRESSURE: 47516000 -138.911 181.351 120.615 181.351 -188.833 97.0728 120.615 97.0728 323.841 GPRESSURE: 47516000 17.7622 120.506 -31.7148 119.429 -132.471 19.133 -55.6551 106.379 176.114 PRESSAVG: 47516000 -42.0203 -12.9028 49.2361 -12.9028 40.4686 35.3895 49.2361 35.3895 1.85019 GPRESSAVG: 47516000 -42.645 -14.9124 48.5184 -12.8927 40.2852 37.1888 49.4787 35.2259 0.607351 TIMING: 47516000 CPU: 85551.3, 0.00973054/step Wall: 85551.3, 0.00973054/step, 6.71407 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47516000 1971.8849 10489.9371 6869.8710 87.1730 -81461.3525 548.8685 0.0000 0.0000 24398.5441 -37095.0740 310.0599 -61493.6181 -36915.5769 311.9404 -1.3009 20.4682 349761.5202 0.0995 -0.5841 LDB: ============= START OF LOAD BALANCING ============== 85554.5 LDB: ============== END OF LOAD BALANCING =============== 85554.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85554.5 LDB: ============= START OF LOAD BALANCING ============== 85554.9 LDB: Largest compute 143 load 0.043694 is 13.2% of average load 0.330454 LDB: Average compute 0.012519 is 3.8% of average load 0.330454 LDB: TIME 85554.9 LOAD: AVG 0.330454 MAX 0.35341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85554.9 LOAD: AVG 0.330454 MAX 0.35341 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85554.9 LOAD: AVG 0.330454 MAX 0.348793 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85554.9 LDB: =============== DONE WITH MIGRATION ================ 85554.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47516500 -484.587 393.598 347.498 393.598 149.941 -228.226 347.498 -228.226 -345.142 GPRESSURE: 47516500 -579.368 256.16 248.263 259.792 280.23 -109.837 306.121 -313.045 -332.148 PRESSAVG: 47516500 -69.6989 -28.4549 0.821952 -28.4549 42.6849 -9.1071 0.821952 -9.1071 -15.7209 GPRESSAVG: 47516500 -69.1307 -28.8565 0.0224387 -28.5246 40.1307 -8.26619 -0.697431 -10.0964 -15.6433 TIMING: 47516500 CPU: 85556.2, 0.00976663/step Wall: 85556.2, 0.00976663/step, 6.73762 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47516500 1936.2344 10418.5145 6943.7598 82.7162 -81864.0229 705.5718 0.0000 0.0000 24236.6040 -37540.6221 308.0019 -61777.2261 -37356.3639 310.2923 -226.5959 -210.4289 349470.4999 -14.2450 -14.8811 PRESSURE: 47517000 163.685 -5.46366 174.591 -5.46366 353.763 97.4641 174.591 97.4641 120.879 GPRESSURE: 47517000 160.311 8.27088 22.6 16.0117 391.967 -7.07873 121.185 104.718 103.979 PRESSAVG: 47517000 -23.9529 30.9274 69.759 30.9274 -22.8755 37.2341 69.759 37.2341 31.6987 GPRESSAVG: 47517000 -22.614 32.53 69.0817 29.9848 -22.8444 35.2502 68.9793 37.9426 32.0724 TIMING: 47517000 CPU: 85561.1, 0.00979789/step Wall: 85561.1, 0.0097979/step, 6.75783 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47517000 1928.5614 10427.4523 6928.1237 90.7826 -81453.4221 474.5112 0.0000 0.0000 24388.8105 -37215.1805 309.9362 -61603.9910 -37047.0637 308.2819 212.7757 218.7524 349426.9135 -5.0433 -4.4620 PRESSURE: 47517500 -99.6295 263.115 -384.634 263.115 -353.798 227.876 -384.634 227.876 -120.103 GPRESSURE: 47517500 -41.341 191.018 -278.366 211.313 -328.194 95.7664 -384.007 176.484 -73.4486 PRESSAVG: 47517500 1.66677 -46.0217 14.3358 -46.0217 40.078 87.5175 14.3358 87.5175 47.6255 GPRESSAVG: 47517500 0.262407 -47.2377 12.9214 -43.3898 39.7985 89.7608 13.8097 87.8501 47.5593 TIMING: 47517500 CPU: 85566, 0.00973596/step Wall: 85566, 0.00973596/step, 6.71376 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47517500 1902.4814 10499.0943 6870.8328 84.4209 -81376.5875 529.6796 0.0000 0.0000 24420.5255 -37069.5531 310.3392 -61490.0786 -36894.2611 309.0248 -191.1767 -147.6614 349651.5693 29.7901 29.2067 LDB: ============= START OF LOAD BALANCING ============== 85570.1 LDB: ============== END OF LOAD BALANCING =============== 85570.1 LDB: =============== DONE WITH MIGRATION ================ 85570.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85570.5 LDB: Largest compute 2523 load 0.041894 is 12.7% of average load 0.330761 LDB: Average compute 0.012480 is 3.8% of average load 0.330761 LDB: TIME 85570.5 LOAD: AVG 0.330761 MAX 0.356348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85570.5 LOAD: AVG 0.330761 MAX 0.356348 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85570.5 LOAD: AVG 0.330761 MAX 0.350343 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85570.5 LDB: =============== DONE WITH MIGRATION ================ 85570.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47518000 258.22 -264.293 97.0136 -264.293 -298.115 -164.237 97.0136 -164.237 -242.887 GPRESSURE: 47518000 208.082 -340.887 -42.8691 -211.076 -75.0389 -185.747 79.7834 -251.999 -314.017 PRESSAVG: 47518000 -8.66729 -51.0454 55.9865 -51.0454 -35.1627 68.3642 55.9865 68.3642 20.9075 GPRESSAVG: 47518000 -8.14404 -50.0965 55.3519 -51.8135 -35.435 68.3324 55.7409 68.4731 20.7156 TIMING: 47518000 CPU: 85570.9, 0.00974057/step Wall: 85570.9, 0.00974057/step, 6.71558 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47518000 1863.3365 10351.6396 6868.1441 74.2871 -81550.0443 448.0272 0.0000 0.0000 24295.4922 -37649.1176 308.7503 -61944.6097 -37476.3054 309.6357 -94.2605 -60.3246 348214.5473 -7.6408 -7.6211 PRESSURE: 47518500 234.304 143.607 -91.9151 143.607 331.99 -90.7694 -91.9151 -90.7694 383.535 GPRESSURE: 47518500 150.274 229.903 -99.0791 -27.8027 384.025 -227.421 38.4297 -58.8709 348.121 PRESSAVG: 47518500 -71.3949 -41.4596 22.5594 -41.4596 72.1784 34.0517 22.5594 34.0517 -19.5205 GPRESSAVG: 47518500 -72.0614 -40.9993 22.5169 -41.4339 72.3938 35.0112 23.312 33.9553 -17.3636 TIMING: 47518500 CPU: 85575.8, 0.00977426/step Wall: 85575.8, 0.00977426/step, 6.73745 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47518500 1882.2760 10397.5627 6894.6057 81.5379 -81280.7997 529.2762 0.0000 0.0000 24395.1086 -37100.4327 310.0162 -61495.5413 -36930.5157 309.1672 316.6094 294.1398 349406.5694 -6.2457 -5.6771 PRESSURE: 47519000 488.867 58.9576 -283 58.9576 374.759 90.2148 -283 90.2148 332.841 GPRESSURE: 47519000 425.033 153.619 -255.125 -32.4318 495.384 74.1988 -81.2584 -7.45779 262.769 PRESSAVG: 47519000 3.69445 -34.6261 -38.0272 -34.6261 -6.17836 75.8229 -38.0272 75.8229 -7.09844 GPRESSAVG: 47519000 6.1434 -35.9977 -34.9311 -34.9846 -6.93108 73.6915 -41.1002 77.7842 -8.17782 TIMING: 47519000 CPU: 85580.6, 0.00973771/step Wall: 85580.6, 0.00973771/step, 6.71091 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47519000 1869.6920 10363.9473 6872.7205 85.9881 -81534.2132 745.7607 0.0000 0.0000 24268.6491 -37327.4555 308.4092 -61596.1046 -37156.0981 309.4678 398.8221 394.3953 349174.9278 -3.1941 -2.9885 LDB: ============= START OF LOAD BALANCING ============== 85585.7 LDB: ============== END OF LOAD BALANCING =============== 85585.7 LDB: =============== DONE WITH MIGRATION ================ 85585.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85586.1 LDB: Largest compute 2638 load 0.042744 is 12.9% of average load 0.330108 LDB: Average compute 0.012507 is 3.8% of average load 0.330108 LDB: TIME 85586.1 LOAD: AVG 0.330108 MAX 0.365559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85586.1 LOAD: AVG 0.330108 MAX 0.365559 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85586.1 LOAD: AVG 0.330108 MAX 0.348225 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85586.1 LDB: =============== DONE WITH MIGRATION ================ 85586.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47519500 -453.433 -715.437 -315.195 -715.437 -196.204 342.52 -315.195 342.52 -514.473 GPRESSURE: 47519500 -521.264 -697.751 -245.102 -748.91 -68.1274 353.191 -129.342 172.088 -466.565 PRESSAVG: 47519500 31.6454 17.8999 -26.7201 17.8999 -40.247 21.0079 -26.7201 21.0079 5.37075 GPRESSAVG: 47519500 32.5112 20.4548 -28.8493 17.9523 -39.9303 22.1567 -25.8502 20.4064 4.90462 TIMING: 47519500 CPU: 85585.5, 0.00970915/step Wall: 85585.5, 0.00970915/step, 6.68987 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47519500 1870.7077 10363.4115 6922.6884 89.3086 -80903.6769 365.5063 0.0000 0.0000 24333.6508 -36958.4035 309.2352 -61292.0544 -36784.1989 309.5229 -388.0366 -351.9856 350769.8542 -1.0770 -0.8381 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 306.455 -268.207 -45.191 -268.207 88.3235 327.53 -45.191 327.53 -551.21 GPRESSURE: 47520000 393.995 -112.768 -13.8826 -265.119 28.7472 272.854 78.3956 86.9357 -475.267 PRESSAVG: 47520000 54.8948 11.0526 -49.0259 11.0526 -80.3653 117.798 -49.0259 117.798 4.18161 GPRESSAVG: 47520000 54.9037 9.91671 -48.4785 9.97567 -81.6513 117.419 -50.95 116.743 3.68792 TIMING: 47520000 CPU: 85590.4, 0.00980512/step Wall: 85590.4, 0.00980512/step, 6.75464 hours remaining, 3952.000000 MB of memory 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 1838.7323 10450.9693 6902.0466 80.4468 -81587.6716 721.5060 0.0000 0.0000 24472.4573 -37121.5133 310.9992 -61593.9706 -36931.5467 309.4309 -52.1440 -17.5083 350468.4859 -7.0963 -7.6865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47520000 PRESSURE: 47520500 -139.343 -132.764 291.442 -132.764 72.1214 -70.2206 291.442 -70.2206 214.535 GPRESSURE: 47520500 14.8407 20.5393 305.438 -238.445 -52.1896 -18.7358 219.573 0.0646423 226.899 PRESSAVG: 47520500 88.6008 4.7925 -6.56646 4.7925 -84.6689 -15.7036 -6.56646 -15.7036 26.33 GPRESSAVG: 47520500 89.3785 2.23407 -6.7629 4.36142 -83.7663 -16.1531 -4.60893 -18.1876 26.1406 TIMING: 47520500 CPU: 85595.2, 0.00972078/step Wall: 85595.2, 0.00972078/step, 6.69519 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47520500 1882.5825 10378.7206 6885.5324 88.7589 -81230.5352 447.7619 0.0000 0.0000 24399.7943 -37147.3846 310.0758 -61547.1789 -36965.1711 309.9921 49.1046 63.1833 350365.9229 10.0873 10.5843 LDB: ============= START OF LOAD BALANCING ============== 85601.3 LDB: ============== END OF LOAD BALANCING =============== 85601.3 LDB: =============== DONE WITH MIGRATION ================ 85601.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85601.7 LDB: Largest compute 2523 load 0.042795 is 13.0% of average load 0.328850 LDB: Average compute 0.012468 is 3.8% of average load 0.328850 LDB: TIME 85601.7 LOAD: AVG 0.32885 MAX 0.348973 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85601.7 LOAD: AVG 0.32885 MAX 0.348973 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85601.7 LOAD: AVG 0.32885 MAX 0.348377 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85601.7 LDB: =============== DONE WITH MIGRATION ================ 85601.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47521000 100.093 88.4827 -218.856 88.4827 453.719 37.7071 -218.856 37.7071 172.174 GPRESSURE: 47521000 260.392 -19.1787 -386.316 9.37238 334.234 57.9328 -142.524 35.1268 181.544 PRESSAVG: 47521000 73.6927 15.4695 -3.12279 15.4695 -28.2652 -2.81205 -3.12279 -2.81205 47.866 GPRESSAVG: 47521000 73.8862 17.2471 -3.40469 14.105 -29.3453 -3.79695 -4.13623 -2.82617 48.2476 TIMING: 47521000 CPU: 85600.1, 0.00977689/step Wall: 85600.1, 0.00977689/step, 6.73248 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47521000 1865.2745 10409.2947 6906.4447 86.5099 -81504.2093 603.6643 0.0000 0.0000 24565.6973 -37067.3239 312.1841 -61633.0212 -36881.4150 309.5867 241.9953 258.7231 349907.8399 31.0979 30.9295 PRESSURE: 47521500 445.568 -60.3079 87.4107 -60.3079 -211.863 -239.078 87.4107 -239.078 -173.904 GPRESSURE: 47521500 352.623 -206.988 132.773 -198.078 -116.519 -93.1182 -169.388 -463.133 -104.927 PRESSAVG: 47521500 45.8876 -30.0891 -35.8944 -30.0891 -48.8884 -53.7906 -35.8944 -53.7906 26.6136 GPRESSAVG: 47521500 46.9269 -29.3007 -34.4651 -28.1698 -49.4642 -55.7252 -37.0995 -53.969 26.3838 TIMING: 47521500 CPU: 85605, 0.00975754/step Wall: 85605, 0.00975754/step, 6.7178 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47521500 1907.5025 10387.3484 6932.7257 92.6487 -81363.5918 544.2083 0.0000 0.0000 24172.8319 -37326.3264 307.1915 -61499.1583 -37146.1617 309.2107 19.9338 43.7254 351269.8207 7.8709 7.9488 PRESSURE: 47522000 -336.676 -362.487 -403.348 -362.487 -4.26722 206.076 -403.348 206.076 294.25 GPRESSURE: 47522000 -370.259 -409.128 -306.352 -154.782 -18.0905 242.774 -260.491 46.511 398.024 PRESSAVG: 47522000 24.6648 -14.6851 22.3625 -14.6851 2.89588 -32.2879 22.3625 -32.2879 0.12265 GPRESSAVG: 47522000 24.6341 -15.7384 21.6364 -15.1744 4.36777 -31.2614 22.8091 -30.9295 0.594849 TIMING: 47522000 CPU: 85609.9, 0.00978084/step Wall: 85609.9, 0.00978084/step, 6.73248 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47522000 1924.0561 10335.1437 6919.4935 94.5206 -81555.6695 718.9910 0.0000 0.0000 24374.7587 -37188.7058 309.7576 -61563.4645 -37010.8326 309.1210 -15.5643 3.2249 350569.9296 9.2278 9.8656 PRESSURE: 47522500 -407.258 220.71 -368.011 220.71 -249.764 -641.213 -368.011 -641.213 -113.758 GPRESSURE: 47522500 -420.425 158.33 -415.979 250.993 -202.326 -691.119 -323.054 -641.772 -129.407 PRESSAVG: 47522500 -20.0467 -43.9254 77.1298 -43.9254 11.2936 -62.5931 77.1298 -62.5931 -11.3172 GPRESSAVG: 47522500 -21.0834 -43.5139 78.5894 -42.2157 10.6623 -63.1631 77.7519 -62.0864 -9.74312 TIMING: 47522500 CPU: 85614.8, 0.00973269/step Wall: 85614.8, 0.00973269/step, 6.69799 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47522500 1923.3376 10460.9920 6925.3265 90.8714 -81616.7004 650.2271 0.0000 0.0000 24379.9344 -37186.0114 309.8234 -61565.9457 -37009.8547 309.1073 -256.9267 -250.7194 352022.4673 -6.6901 -6.7214 LDB: ============= START OF LOAD BALANCING ============== 85617 LDB: ============== END OF LOAD BALANCING =============== 85617 LDB: =============== DONE WITH MIGRATION ================ 85617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85617.4 LDB: Largest compute 2523 load 0.043162 is 13.1% of average load 0.330633 LDB: Average compute 0.012432 is 3.8% of average load 0.330633 LDB: TIME 85617.4 LOAD: AVG 0.330633 MAX 0.353083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85617.4 LOAD: AVG 0.330633 MAX 0.353083 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85617.4 LOAD: AVG 0.330633 MAX 0.348781 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85617.4 LDB: =============== DONE WITH MIGRATION ================ 85617.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47523000 61.4571 -1.7117 59.1948 -1.7117 -327.21 173.726 59.1948 173.726 -139.503 GPRESSURE: 47523000 28.9313 -9.8408 19.3598 -15.4113 -218.102 171.062 111.065 167.092 -161.089 PRESSAVG: 47523000 -26.7637 -19.9517 -12.2121 -19.9517 23.9289 -53.7463 -12.2121 -53.7463 3.88482 GPRESSAVG: 47523000 -25.0468 -19.7025 -12.432 -20.1311 26.399 -54.3343 -12.354 -52.9819 2.69307 TIMING: 47523000 CPU: 85619.7, 0.00977231/step Wall: 85619.7, 0.0097723/step, 6.72389 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47523000 1914.0466 10384.6523 6944.0585 85.6944 -81745.5102 683.0631 0.0000 0.0000 24361.0783 -37372.9170 309.5838 -61733.9953 -37196.0333 309.3763 -135.0851 -116.7534 349904.7296 0.3500 1.3484 PRESSURE: 47523500 -453.445 -257.108 131.372 -257.108 480.162 78.3222 131.372 78.3222 -56.8979 GPRESSURE: 47523500 -492.315 -318.292 45.9803 -116.393 526.79 131.408 107.226 19.3967 -20.2458 PRESSAVG: 47523500 -74.1354 -2.53788 -11.0591 -2.53788 39.2155 9.51484 -11.0591 9.51484 3.37421 GPRESSAVG: 47523500 -73.3976 -2.95418 -9.21869 -0.86419 37.8007 9.79928 -11.9876 7.66253 2.83968 TIMING: 47523500 CPU: 85624.5, 0.00970944/step Wall: 85624.5, 0.00970944/step, 6.67929 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47523500 1963.2510 10589.5945 6976.7698 77.2584 -81510.2685 624.4892 0.0000 0.0000 24346.4769 -36932.4288 309.3982 -61278.9057 -36755.8976 310.1475 -10.0602 4.7432 349384.5957 -10.5152 -10.9191 PRESSURE: 47524000 138.022 222.731 -36.9419 222.731 -354.487 42.1501 -36.9419 42.1501 -96.2743 GPRESSURE: 47524000 66.2076 249.117 -22.1528 117.109 -366.297 32.6846 148.82 -57.0693 -0.837542 PRESSAVG: 47524000 -58.0834 -12.9602 -12.26 -12.9602 69.1847 -5.0598 -12.26 -5.0598 -12.3251 GPRESSAVG: 47524000 -58.139 -10.7857 -13.3079 -11.9198 69.8321 -5.04991 -11.6534 -3.9517 -11.1709 TIMING: 47524000 CPU: 85629.4, 0.00977896/step Wall: 85629.4, 0.00977896/step, 6.72575 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47524000 1914.2254 10480.3777 6908.0352 94.7268 -81203.0056 539.5793 0.0000 0.0000 24410.0204 -36856.0408 310.2057 -61266.0612 -36677.4656 311.5045 -104.2466 -100.3090 349963.3457 -0.4079 0.1741 LDB: ============= START OF LOAD BALANCING ============== 85632.6 LDB: ============== END OF LOAD BALANCING =============== 85632.6 LDB: =============== DONE WITH MIGRATION ================ 85632.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85633 LDB: Largest compute 132 load 0.042876 is 12.9% of average load 0.331328 LDB: Average compute 0.012529 is 3.8% of average load 0.331328 LDB: TIME 85633 LOAD: AVG 0.331328 MAX 0.355246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85633 LOAD: AVG 0.331328 MAX 0.355246 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85633 LOAD: AVG 0.331328 MAX 0.35095 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85633 LDB: =============== DONE WITH MIGRATION ================ 85633 Info: useSync: 1 useProxySync: 0 PRESSURE: 47524500 -262.786 -282.993 162.667 -282.993 22.5558 381.384 162.667 381.384 41.7768 GPRESSURE: 47524500 -210.122 -322.258 206.63 -378.67 98.3998 299.929 135.657 332.315 21.4629 PRESSAVG: 47524500 -14.5874 -28.0549 30.9726 -28.0549 -26.2296 36.543 30.9726 36.543 -3.95575 GPRESSAVG: 47524500 -14.0465 -28.3549 31.2904 -28.9247 -24.6974 37.3776 30.0617 37.4159 -4.08053 TIMING: 47524500 CPU: 85634.3, 0.00982181/step Wall: 85634.3, 0.00982181/step, 6.75386 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47524500 1942.5506 10494.0299 6956.1639 90.3934 -81365.0219 687.4345 0.0000 0.0000 24488.2375 -36706.2120 311.1997 -61194.4496 -36532.3761 311.6324 -66.1511 -30.0864 349747.9597 -14.9242 -14.2748 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 21.1168 83.2271 145.894 83.2271 -124.011 -215.716 145.894 -215.716 0.706456 GPRESSURE: 47525000 58.6045 118.918 -144.919 102.4 -134.032 -207.722 185.891 -38.419 -14.5183 PRESSAVG: 47525000 -34.122 -8.27231 -1.21292 -8.27231 -29.2524 39.9004 -1.21292 39.9004 17.7947 GPRESSAVG: 47525000 -32.7337 -8.95198 -1.9044 -7.3134 -29.3951 39.0023 -0.342917 38.9606 17.1392 TIMING: 47525000 CPU: 85639.2, 0.00978244/step Wall: 85639.2, 0.00978244/step, 6.72543 hours remaining, 3952.000000 MB of memory 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 1910.9772 10490.0172 6872.4619 85.2218 -80950.6449 500.9004 0.0000 0.0000 24393.3700 -36697.6965 309.9941 -61091.0665 -36528.7103 311.8449 -34.0627 -29.9819 351686.3049 -15.1932 -14.9965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47525000 PRESSURE: 47525500 -404.813 -53.4979 -134.221 -53.4979 -30.508 -333.197 -134.221 -333.197 -417.534 GPRESSURE: 47525500 -413.73 77.6811 -270.967 45.082 59.0697 -167.031 -89.2272 -272.338 -372.487 PRESSAVG: 47525500 -78.9303 -3.28289 -4.82728 -3.28289 25.9802 6.85594 -4.82728 6.85594 -31.5297 GPRESSAVG: 47525500 -78.1258 -3.8932 -4.46938 -5.38032 26.7639 5.71512 -4.83369 6.73629 -31.5792 TIMING: 47525500 CPU: 85644.1, 0.0097208/step Wall: 85644.1, 0.0097208/step, 6.6817 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47525500 1908.3409 10442.9970 6931.6046 97.5477 -81378.7087 674.5434 0.0000 0.0000 24465.0499 -36858.6252 310.9050 -61323.6751 -36684.3468 312.3043 -284.2851 -242.3827 350847.9731 -28.1599 -27.6470 LDB: ============= START OF LOAD BALANCING ============== 85648.2 LDB: ============== END OF LOAD BALANCING =============== 85648.2 LDB: =============== DONE WITH MIGRATION ================ 85648.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85648.6 LDB: Largest compute 98 load 0.041590 is 12.6% of average load 0.330953 LDB: Average compute 0.012491 is 3.8% of average load 0.330953 LDB: TIME 85648.6 LOAD: AVG 0.330953 MAX 0.354773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85648.6 LOAD: AVG 0.330953 MAX 0.354773 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85648.6 LOAD: AVG 0.330953 MAX 0.35013 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85648.6 LDB: =============== DONE WITH MIGRATION ================ 85648.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47526000 -77.8778 -321.217 294.76 -321.217 -345.079 -294.499 294.76 -294.499 -920.558 GPRESSURE: 47526000 -76.4032 -370.777 302.518 -102.771 -238.731 -347.614 79.198 -424.875 -905.142 PRESSAVG: 47526000 -0.912981 35.2141 -10.8326 35.2141 7.66248 -69.8717 -10.8326 -69.8717 5.98673 GPRESSAVG: 47526000 -0.700743 32.8951 -10.381 36.4894 7.24566 -68.6886 -11.4233 -69.7368 3.92372 TIMING: 47526000 CPU: 85649, 0.0098005/step Wall: 85649, 0.0098005/step, 6.73512 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47526000 1848.4785 10384.3757 6915.3273 91.4494 -81258.8604 442.4266 0.0000 0.0000 24563.0048 -37013.7982 312.1499 -61576.8030 -36840.7280 310.8605 -447.8384 -406.7588 350350.5543 4.2454 3.4895 PRESSURE: 47526500 -236.9 -128.548 -180.099 -128.548 -77.5845 -79.3447 -180.099 -79.3447 -369.898 GPRESSURE: 47526500 -325.742 -170.492 -302.207 -166.68 27.898 -192.747 -80.1777 -191.775 -365.013 PRESSAVG: 47526500 -7.92114 -3.38193 -37.7197 -3.38193 44.3087 -30.3389 -37.7197 -30.3389 -2.99405 GPRESSAVG: 47526500 -8.51787 -2.10601 -38.7754 -5.70716 44.0638 -31.1053 -36.4462 -31.6419 -2.74296 TIMING: 47526500 CPU: 85653.8, 0.00972323/step Wall: 85653.8, 0.00972323/step, 6.68067 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47526500 1888.7962 10287.5723 6951.3026 75.0867 -81183.2381 414.4158 0.0000 0.0000 24403.7947 -37162.2697 310.1266 -61566.0644 -36987.2278 309.7531 -228.1276 -220.9522 349948.5604 11.1312 10.9343 PRESSURE: 47527000 162.012 -65.6793 -93.2196 -65.6793 154.377 -46.7652 -93.2196 -46.7652 713.248 GPRESSURE: 47527000 74.0544 -16.2729 -99.2143 -86.843 186.334 219.94 -94.4693 -123.389 828.901 PRESSAVG: 47527000 0.830062 14.8025 -79.2312 14.8025 -5.06792 -62.0136 -79.2312 -62.0136 -17.2959 GPRESSAVG: 47527000 1.19801 14.2911 -77.871 13.4818 -4.71683 -61.3715 -81.4177 -60.1663 -15.5021 TIMING: 47527000 CPU: 85658.7, 0.009693/step Wall: 85658.7, 0.009693/step, 6.65855 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47527000 1828.3885 10353.2530 6974.7266 99.2417 -81360.5384 600.3594 0.0000 0.0000 24556.7233 -36947.8459 312.0700 -61504.5692 -36760.9389 309.3385 343.2122 363.0965 349595.0166 -7.1779 -6.3403 LDB: ============= START OF LOAD BALANCING ============== 85663.8 LDB: ============== END OF LOAD BALANCING =============== 85663.8 LDB: =============== DONE WITH MIGRATION ================ 85663.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85664.2 LDB: Largest compute 132 load 0.043507 is 13.2% of average load 0.329756 LDB: Average compute 0.012459 is 3.8% of average load 0.329756 LDB: TIME 85664.2 LOAD: AVG 0.329756 MAX 0.356658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85664.2 LOAD: AVG 0.329756 MAX 0.356658 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85664.2 LOAD: AVG 0.329756 MAX 0.348111 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85664.2 LDB: =============== DONE WITH MIGRATION ================ 85664.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47527500 -424.81 -182.775 -640.654 -182.775 102.941 535.413 -640.654 535.413 214.223 GPRESSURE: 47527500 -323.191 -73.0969 -469.899 -255.53 129.946 475.792 -526.022 499.173 167.915 PRESSAVG: 47527500 32.6777 -15.7061 -28.7327 -15.7061 -5.95507 13.9463 -28.7327 13.9463 21.3571 GPRESSAVG: 47527500 33.3146 -13.9915 -29.601 -17.6024 -6.48696 13.401 -28.4131 14.3791 22.1147 TIMING: 47527500 CPU: 85663.6, 0.00977429/step Wall: 85663.6, 0.00977429/step, 6.71304 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47527500 1861.9197 10336.1300 6989.2430 85.3310 -81371.3710 630.6820 0.0000 0.0000 24484.2319 -36983.8334 311.1488 -61468.0653 -36804.8335 310.7877 -35.8816 -8.4432 349218.3990 16.0266 16.3141 PRESSURE: 47528000 149.896 -237.027 -63.6246 -237.027 510.652 190.123 -63.6246 190.123 -116.294 GPRESSURE: 47528000 178.64 -205.85 -34.0979 -133.621 632.592 -21.6944 -248.333 201.27 -170.655 PRESSAVG: 47528000 4.47136 -14.9878 -61.2975 -14.9878 33.9232 46.2806 -61.2975 46.2806 -14.3114 GPRESSAVG: 47528000 4.65892 -16.452 -57.7788 -12.2446 32.5624 47.4754 -63.1471 44.0503 -14.7636 TIMING: 47528000 CPU: 85668.4, 0.00975095/step Wall: 85668.4, 0.00975095/step, 6.69565 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47528000 1887.7020 10407.4709 6943.9846 80.4620 -81563.3578 612.4865 0.0000 0.0000 24550.6916 -37080.5602 311.9934 -61631.2518 -36906.8238 310.7141 181.4181 213.5259 348585.8858 8.0277 7.4859 PRESSURE: 47528500 299.818 -87.3283 -48.3341 -87.3283 -158.179 -30.1097 -48.3341 -30.1097 -81.5204 GPRESSURE: 47528500 231.339 -230.659 -36.4923 -106.657 -1.35864 147.466 178.159 66.7027 -70.5544 PRESSAVG: 47528500 -18.3648 -6.37507 21.9518 -6.37507 19.4358 -21.5038 21.9518 -21.5038 -19.7328 GPRESSAVG: 47528500 -16.9067 -8.63976 21.1595 -6.24037 19.2932 -21.4821 22.7913 -22.066 -20.0666 TIMING: 47528500 CPU: 85673.3, 0.00975864/step Wall: 85673.3, 0.00975864/step, 6.69958 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47528500 1903.3802 10428.6580 6946.9613 88.4173 -81708.8121 663.3649 0.0000 0.0000 24269.5561 -37408.4743 308.4207 -61678.0304 -37234.9339 309.4077 20.0395 53.1421 349056.0877 -6.2206 -5.8934 LDB: ============= START OF LOAD BALANCING ============== 85679.4 LDB: ============== END OF LOAD BALANCING =============== 85679.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85679.4 LDB: ============= START OF LOAD BALANCING ============== 85679.8 LDB: Largest compute 2515 load 0.045669 is 13.9% of average load 0.328528 LDB: Average compute 0.012446 is 3.8% of average load 0.328528 LDB: TIME 85679.8 LOAD: AVG 0.328528 MAX 0.35305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85679.8 LOAD: AVG 0.328528 MAX 0.35305 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85679.8 LOAD: AVG 0.328528 MAX 0.346928 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85679.8 LDB: =============== DONE WITH MIGRATION ================ 85679.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47529000 426.481 133.699 169.783 133.699 -39.1542 11.5258 169.783 11.5258 166.457 GPRESSURE: 47529000 334.026 -29.5832 83.3353 109.781 -32.4644 107.803 -1.52735 89.7146 355.528 PRESSAVG: 47529000 -35.0924 -22.6507 -13.6417 -22.6507 49.896 -21.1065 -13.6417 -21.1065 3.96227 GPRESSAVG: 47529000 -35.1658 -23.5004 -13.6772 -21.8677 50.2195 -22.9856 -12.6663 -22.7866 3.76204 TIMING: 47529000 CPU: 85678.2, 0.00975934/step Wall: 85678.2, 0.00975934/step, 6.6987 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47529000 1885.1368 10540.2552 6909.7570 87.6924 -81582.8509 594.4711 0.0000 0.0000 24355.1437 -37210.3947 309.5083 -61565.5384 -37033.6247 310.1120 184.5944 219.0297 350686.2452 6.2553 6.2719 PRESSURE: 47529500 -204.277 5.12352 -145.916 5.12352 -214.645 49.381 -145.916 49.381 -261.803 GPRESSURE: 47529500 -119.073 59.6155 -199.317 -1.29262 -150.34 267.704 -206.714 126.262 -291.355 PRESSAVG: 47529500 -55.9856 -6.36665 -15.5215 -6.36665 119.251 -1.78212 -15.5215 -1.78212 -5.00339 GPRESSAVG: 47529500 -53.1003 -5.3639 -16.8311 -7.89954 118.045 -3.00191 -15.4921 -2.01424 -5.26867 TIMING: 47529500 CPU: 85683.1, 0.00973513/step Wall: 85683.1, 0.00973513/step, 6.68073 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47529500 1958.8012 10500.0995 6865.6884 94.5726 -81184.2950 580.4647 0.0000 0.0000 24371.9282 -36812.7403 309.7216 -61184.6685 -36639.1852 310.4343 -226.9082 -186.9225 350365.4214 19.4207 19.8920 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 -822.692 76.6083 -50.5234 76.6083 -348.728 -229.45 -50.5234 -229.45 -521.442 GPRESSURE: 47530000 -743.884 79.9359 -170.438 20.6107 -426.727 -262.588 19.2549 -171.823 -493.187 PRESSAVG: 47530000 -69.1462 37.0585 -8.81035 37.0585 56.1629 24.8417 -8.81035 24.8417 -6.05026 GPRESSAVG: 47530000 -69.0911 36.9246 -9.21673 37.8397 57.9468 25.9071 -9.27312 26.0119 -5.13655 TIMING: 47530000 CPU: 85687.9, 0.00978677/step Wall: 85687.9, 0.00978677/step, 6.71481 hours remaining, 3952.000000 MB of memory 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 1875.5137 10479.6046 6956.4980 96.7949 -80985.9079 325.3984 0.0000 0.0000 24619.1082 -36632.9900 312.8628 -61252.0982 -36454.6241 311.5362 -564.2873 -554.5992 351374.6046 -6.3445 -5.4269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47530000 PRESSURE: 47530500 135.47 105.04 -417.415 105.04 -315.832 111.711 -417.415 111.711 -420.54 GPRESSURE: 47530500 30.6627 221.748 -362.352 72.5621 -219.791 162.198 -274.615 65.5907 -348.421 PRESSAVG: 47530500 -35.8552 -9.74708 -60.4355 -9.74708 58.3714 -24.5211 -60.4355 -24.5211 18.0864 GPRESSAVG: 47530500 -36.0034 -8.57547 -58.878 -9.75416 59.5784 -24.5022 -61.455 -23.8204 18.4144 TIMING: 47530500 CPU: 85692.8, 0.00978626/step Wall: 85692.8, 0.00978626/step, 6.7131 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47530500 1945.7093 10548.2057 6948.1003 85.6448 -81543.5461 559.1020 0.0000 0.0000 24413.0734 -37043.7107 310.2445 -61456.7841 -36868.9605 312.6521 -200.3006 -179.1831 350193.8704 13.5342 13.9965 LDB: ============= START OF LOAD BALANCING ============== 85695 LDB: ============== END OF LOAD BALANCING =============== 85695 LDB: =============== DONE WITH MIGRATION ================ 85695 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85695.4 LDB: Largest compute 132 load 0.043243 is 13.1% of average load 0.330699 LDB: Average compute 0.012478 is 3.8% of average load 0.330699 LDB: TIME 85695.4 LOAD: AVG 0.330699 MAX 0.360152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85695.4 LOAD: AVG 0.330699 MAX 0.360152 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85695.4 LOAD: AVG 0.330699 MAX 0.350188 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85695.4 LDB: =============== DONE WITH MIGRATION ================ 85695.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47531000 62.612 -62.6502 176.199 -62.6502 339.182 -190.654 176.199 -190.654 18.9654 GPRESSURE: 47531000 238.968 13.9384 13.4869 -131.865 251.267 -228.854 201.613 -95.4293 51.8567 PRESSAVG: 47531000 -3.34457 48.1389 -39.076 48.1389 37.7715 -36.335 -39.076 -36.335 14.8257 GPRESSAVG: 47531000 -2.31771 48.8193 -40.2523 47.1207 36.8435 -36.8969 -37.2574 -34.4002 14.435 TIMING: 47531000 CPU: 85697.6, 0.00959099/step Wall: 85697.6, 0.00959099/step, 6.57782 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47531000 1937.5448 10362.3658 6888.0315 89.8654 -81717.1297 803.6507 0.0000 0.0000 24474.5178 -37161.1536 311.0254 -61635.6714 -36987.3371 310.0245 140.2533 180.6972 349759.1908 16.4175 16.3203 PRESSURE: 47531500 -163.48 399.183 186.198 399.183 -237.116 109.131 186.198 109.131 302.153 GPRESSURE: 47531500 -119.982 304.431 26.9708 380.871 -166.195 -50.0919 29.8357 146.894 247.419 PRESSAVG: 47531500 -69.5099 -14.2213 -2.90379 -14.2213 62.7519 24.3272 -2.90379 24.3272 17.0215 GPRESSAVG: 47531500 -69.1898 -17.2057 -2.22569 -12.241 64.903 25.7912 -6.37877 24.1283 15.9131 TIMING: 47531500 CPU: 85702.5, 0.00968463/step Wall: 85702.5, 0.00968463/step, 6.6407 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47531500 1871.8190 10454.6617 6861.6698 96.3296 -81637.3016 728.2594 0.0000 0.0000 24435.3260 -37189.2362 310.5273 -61624.5621 -37008.8207 309.4369 -32.8146 -12.9195 350378.6038 3.4212 3.8754 PRESSURE: 47532000 -393.58 105.62 -111.482 105.62 222.935 62.3844 -111.482 62.3844 -196.435 GPRESSURE: 47532000 -327.739 287.998 -137.54 12.0368 120.349 80.7987 -208.595 -52.4101 -165.004 PRESSAVG: 47532000 31.4196 42.9877 -0.456447 42.9877 1.43017 43.1668 -0.456447 43.1668 -12.1678 GPRESSAVG: 47532000 32.7257 42.7395 -1.47142 44.345 -1.19274 43.5085 -0.150255 45.2555 -11.2206 TIMING: 47532000 CPU: 85707.3, 0.00971546/step Wall: 85707.3, 0.00971546/step, 6.66049 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47532000 1909.3184 10415.9429 6846.6824 94.8908 -81239.3683 494.8792 0.0000 0.0000 24469.8291 -37007.8255 310.9658 -61477.6546 -36825.4169 310.0399 -122.3598 -124.1316 350439.0310 6.8940 6.7708 LDB: ============= START OF LOAD BALANCING ============== 85710.5 LDB: ============== END OF LOAD BALANCING =============== 85710.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85710.5 LDB: ============= START OF LOAD BALANCING ============== 85710.9 LDB: Largest compute 2515 load 0.046298 is 14.1% of average load 0.328697 LDB: Average compute 0.012407 is 3.8% of average load 0.328697 LDB: TIME 85710.9 LOAD: AVG 0.328697 MAX 0.355268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85710.9 LOAD: AVG 0.328697 MAX 0.355268 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85710.9 LOAD: AVG 0.328697 MAX 0.347924 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85710.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85710.9 PRESSURE: 47532500 -33.6771 -13.4458 113.202 -13.4458 349.101 -909.863 113.202 -909.863 60.5146 GPRESSURE: 47532500 -57.5923 -106.078 101.643 159.222 370.787 -900.03 4.5616 -747.15 115.645 PRESSAVG: 47532500 -10.82 14.5712 16.6018 14.5712 -23.8911 -26.0734 16.6018 -26.0734 13.8321 GPRESSAVG: 47532500 -12.6313 14.0847 17.4639 14.3489 -22.6888 -27.2444 17.7784 -27.9431 12.446 TIMING: 47532500 CPU: 85712.2, 0.00980438/step Wall: 85712.2, 0.00980438/step, 6.72009 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47532500 1962.3677 10449.6672 6873.1897 94.9132 -81160.4613 531.2618 0.0000 0.0000 24414.3378 -36834.7239 310.2606 -61249.0617 -36659.1712 311.4027 125.3127 142.9467 349925.1997 -6.9597 -7.6247 PRESSURE: 47533000 678.294 24.1355 -46.7658 24.1355 489.892 265.888 -46.7658 265.888 -102.191 GPRESSURE: 47533000 866.852 9.98006 -65.1173 17.4266 470.602 301.235 15.6556 154.941 -194.058 PRESSAVG: 47533000 19.4954 7.7292 9.26812 7.7292 39.2441 -1.75095 9.26812 -1.75095 -33.705 GPRESSAVG: 47533000 20.2442 8.03322 9.53319 7.48569 39.2461 -0.452902 7.10315 -2.39812 -34.3166 TIMING: 47533000 CPU: 85717.1, 0.00971383/step Wall: 85717.1, 0.00971383/step, 6.65667 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47533000 1865.5235 10502.2853 6837.2265 99.5870 -81497.3087 647.0948 0.0000 0.0000 24234.7889 -37310.8027 307.9789 -61545.5916 -37138.4756 310.8352 355.3318 381.1322 349612.1642 8.3448 8.3912 PRESSURE: 47533500 -116.018 -96.8555 175.549 -96.8555 314.291 70.1547 175.549 70.1547 -349.547 GPRESSURE: 47533500 -91.4547 -18.4171 228.745 -33.6302 246.245 4.39717 91.3848 186.807 -219.615 PRESSAVG: 47533500 97.9728 22.7395 29.2219 22.7395 -29.1261 -14.3375 29.2219 -14.3375 -4.05355 GPRESSAVG: 47533500 98.0479 20.383 29.004 21.8313 -27.4674 -14.4144 30.3406 -12.0401 -4.18503 TIMING: 47533500 CPU: 85722, 0.00971658/step Wall: 85722, 0.00971658/step, 6.6572 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47533500 1888.6939 10455.7897 6881.3466 98.3654 -81426.8416 579.8645 0.0000 0.0000 24361.6923 -37161.0892 309.5916 -61522.7815 -36986.5727 309.6285 -50.4250 -21.6082 351252.1367 21.5977 22.1318 LDB: ============= START OF LOAD BALANCING ============== 85726.1 LDB: ============== END OF LOAD BALANCING =============== 85726.1 LDB: =============== DONE WITH MIGRATION ================ 85726.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85726.5 LDB: Largest compute 2522 load 0.043225 is 13.1% of average load 0.329429 LDB: Average compute 0.012416 is 3.8% of average load 0.329429 LDB: TIME 85726.5 LOAD: AVG 0.329429 MAX 0.364928 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85726.5 LOAD: AVG 0.329429 MAX 0.364928 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85726.5 LOAD: AVG 0.329429 MAX 0.348625 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85726.5 LDB: =============== DONE WITH MIGRATION ================ 85726.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47534000 -479.889 9.28895 91.4793 9.28895 -353.212 623.24 91.4793 623.24 308.905 GPRESSURE: 47534000 -351.651 120.619 -43.6657 99.2175 -265.362 305.89 66.3131 638.053 157.101 PRESSAVG: 47534000 8.36687 43.1944 21.9492 43.1944 -20.1099 -28.7072 21.9492 -28.7072 57.1313 GPRESSAVG: 47534000 9.68953 44.0034 22.1665 42.3021 -18.9253 -31.1433 22.1719 -28.1785 58.601 TIMING: 47534000 CPU: 85726.8, 0.00975846/step Wall: 85726.8, 0.00975846/step, 6.68455 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47534000 1895.7064 10595.5560 6894.0353 113.3733 -81271.3033 548.9898 0.0000 0.0000 24211.1150 -37012.5276 307.6780 -61223.6426 -36845.0643 309.2498 -174.7318 -153.3040 352106.5896 15.1294 16.4551 PRESSURE: 47534500 432.417 160.63 -237.146 160.63 138.533 -197.958 -237.146 -197.958 64.2494 GPRESSURE: 47534500 444.684 119.214 -382.221 195.049 213.543 -288.786 -185.423 -235.625 26.5371 PRESSAVG: 47534500 -43.5745 35.7886 -40.6207 35.7886 -5.25308 -7.65393 -40.6207 -7.65393 -5.3273 GPRESSAVG: 47534500 -42.4935 35.7321 -42.4295 35.5835 -5.16172 -8.91843 -39.5356 -6.71487 -6.0538 TIMING: 47534500 CPU: 85731.7, 0.00977177/step Wall: 85731.7, 0.00977177/step, 6.69231 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47534500 1905.2156 10343.7434 6876.1596 85.2287 -81273.7889 633.0387 0.0000 0.0000 24479.6694 -36950.7335 311.0908 -61430.4028 -36770.0602 310.0071 211.7333 228.2544 351527.7265 -18.0516 -17.9030 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 -173.126 -155.011 376.967 -155.011 347.863 179.098 376.967 179.098 874.239 GPRESSURE: 47535000 -103.104 -16.2939 370.014 -122.649 390.397 224.023 386.712 53.454 777.577 PRESSAVG: 47535000 -1.02919 53.8441 10.9542 53.8441 11.5552 -31.9506 10.9542 -31.9506 21.0441 GPRESSAVG: 47535000 -1.53239 55.2637 11.3173 56.4878 11.8753 -30.2379 9.13856 -33.4667 21.1261 TIMING: 47535000 CPU: 85736.6, 0.00975081/step Wall: 85736.6, 0.00975081/step, 6.6766 hours remaining, 3952.000000 MB of memory 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 1944.6102 10466.1539 6918.0124 91.7881 -81474.7870 692.8906 0.0000 0.0000 24452.8928 -36908.4389 310.7505 -61361.3318 -36725.7507 310.3954 349.6588 354.9570 351461.7390 10.5234 10.4897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47535000 LDB: ============= START OF LOAD BALANCING ============== 85741.7 LDB: ============== END OF LOAD BALANCING =============== 85741.7 LDB: =============== DONE WITH MIGRATION ================ 85741.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85742.1 LDB: Largest compute 2522 load 0.042923 is 13.0% of average load 0.329281 LDB: Average compute 0.012422 is 3.8% of average load 0.329281 LDB: TIME 85742.1 LOAD: AVG 0.329281 MAX 0.359117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85742.1 LOAD: AVG 0.329281 MAX 0.359117 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85742.1 LOAD: AVG 0.329281 MAX 0.348302 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85742.1 LDB: =============== DONE WITH MIGRATION ================ 85742.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47535500 -363.568 128.996 249.367 128.996 223.65 -227.586 249.367 -227.586 623.933 GPRESSURE: 47535500 -282.562 -36.6972 148.196 26.1688 180.806 -264.054 179.021 -177.983 612.885 PRESSAVG: 47535500 -2.13381 46.9275 -7.50854 46.9275 4.82965 -6.98894 -7.50854 -6.98894 -14.8134 GPRESSAVG: 47535500 -2.04046 45.6691 -9.53464 47.7159 0.935128 -8.56177 -6.10512 -7.13598 -15.3091 TIMING: 47535500 CPU: 85741.5, 0.0097455/step Wall: 85741.5, 0.0097455/step, 6.67161 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47535500 1871.8121 10507.7398 6929.7219 82.2707 -81711.0528 833.4925 0.0000 0.0000 24434.7200 -37051.2959 310.5196 -61486.0159 -36872.4033 310.7178 161.3386 170.3761 349754.9541 -4.0392 -5.4715 PRESSURE: 47536000 4.52419 177.079 -59.0273 177.079 284.058 10.1936 -59.0273 10.1936 209.241 GPRESSURE: 47536000 47.8675 133.346 -134.15 274.305 263.143 186.562 -95.1329 -67.5389 245.47 PRESSAVG: 47536000 -5.44214 20.1397 -23.3834 20.1397 4.51384 19.1574 -23.3834 19.1574 28.2954 GPRESSAVG: 47536000 -3.64322 18.1845 -22.2028 19.6579 6.1161 20.7994 -24.564 18.8525 28.3548 TIMING: 47536000 CPU: 85746.4, 0.00980097/step Wall: 85746.4, 0.00980097/step, 6.70822 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47536000 1864.2735 10405.4433 6906.4430 79.7069 -81666.0092 807.2440 0.0000 0.0000 24572.9713 -37029.9272 312.2765 -61602.8985 -36856.1604 310.6305 165.9412 185.4936 349767.2666 9.1224 10.2759 PRESSURE: 47536500 21.7142 107.159 -75.6593 107.159 -159.982 312.437 -75.6593 312.437 -919.375 GPRESSURE: 47536500 58.9361 66.1972 -87.5125 -54.9351 -173.762 42.3681 45.7257 191.604 -776.624 PRESSAVG: 47536500 -72.1098 35.2299 15.2123 35.2299 17.5677 -26.309 15.2123 -26.309 -8.20609 GPRESSAVG: 47536500 -72.0471 35.9571 17.4363 34.5379 17.8101 -27.1488 11.6088 -29.3831 -8.87635 TIMING: 47536500 CPU: 85751.3, 0.00976238/step Wall: 85751.3, 0.00976238/step, 6.68045 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47536500 1872.8796 10423.4947 6844.0050 101.1018 -81650.8800 622.0512 0.0000 0.0000 24626.2612 -37161.0864 312.9537 -61787.3477 -36972.2641 311.0252 -352.5478 -297.1500 350630.5068 -20.9161 -21.0378 LDB: ============= START OF LOAD BALANCING ============== 85757.4 LDB: ============== END OF LOAD BALANCING =============== 85757.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85757.4 LDB: ============= START OF LOAD BALANCING ============== 85757.7 LDB: Largest compute 2503 load 0.044624 is 13.5% of average load 0.329507 LDB: Average compute 0.012425 is 3.8% of average load 0.329507 LDB: TIME 85757.8 LOAD: AVG 0.329507 MAX 0.359601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85757.8 LOAD: AVG 0.329507 MAX 0.359601 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85757.8 LOAD: AVG 0.329507 MAX 0.348497 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85757.8 LDB: =============== DONE WITH MIGRATION ================ 85757.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47537000 86.8275 -325.503 274.177 -325.503 211.53 6.81528 274.177 6.81528 350.894 GPRESSURE: 47537000 -12.7429 -211.463 195.819 -231.964 330.201 -7.32563 429.946 100.181 342.402 PRESSAVG: 47537000 -57.7867 23.5995 -35.4614 23.5995 14.0432 1.76412 -35.4614 1.76412 -4.17815 GPRESSAVG: 47537000 -58.4109 23.4582 -35.9011 22.8719 14.6879 2.11399 -35.7037 4.35634 -4.10468 TIMING: 47537000 CPU: 85756.2, 0.00981186/step Wall: 85756.2, 0.00981186/step, 6.71295 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47537000 1883.8580 10490.0230 6917.4380 96.2096 -81604.0931 827.4800 0.0000 0.0000 24184.2809 -37204.8036 307.3370 -61389.0845 -37031.6802 310.3029 216.4173 219.9535 350830.8824 -15.9739 -15.9426 PRESSURE: 47537500 661.024 91.24 264.062 91.24 -14.2332 54.4343 264.062 54.4343 -68.1249 GPRESSURE: 47537500 612.939 113.786 295.273 22.4776 11.0389 103.019 381.676 145.578 17.6287 PRESSAVG: 47537500 -3.7695 12.8794 35.7451 12.8794 83.3155 68.754 35.7451 68.754 3.09966 GPRESSAVG: 47537500 -4.26547 12.7978 35.8725 13.6557 83.8462 68.2066 35.663 69.3426 3.59901 TIMING: 47537500 CPU: 85761, 0.00978667/step Wall: 85761, 0.00978667/step, 6.69435 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47537500 1933.4810 10507.5454 6878.5499 89.3040 -81545.9836 682.3383 0.0000 0.0000 24293.9264 -37160.8385 308.7304 -61454.7649 -36979.5295 310.4102 192.8885 213.8687 349354.6348 27.5486 27.7266 PRESSURE: 47538000 488.543 -96.6384 58.0965 -96.6384 325.235 -143.858 58.0965 -143.858 -58.2333 GPRESSURE: 47538000 499.388 -130.762 -8.03866 -134.758 331.774 -94.903 128.42 -38.9041 -72.14 PRESSAVG: 47538000 9.55988 -5.13379 17.3499 -5.13379 -53.32 14.7912 17.3499 14.7912 -3.49658 GPRESSAVG: 47538000 9.25641 -5.46863 18.9103 -4.2611 -51.7697 14.2929 18.8113 13.453 -3.17578 TIMING: 47538000 CPU: 85765.9, 0.00978957/step Wall: 85765.9, 0.00978957/step, 6.69498 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47538000 1920.6950 10460.6835 6919.4715 80.8826 -81524.1624 704.6373 0.0000 0.0000 24451.3832 -36986.4093 310.7314 -61437.7925 -36818.2395 310.4988 251.8481 253.0072 349748.0449 -15.7522 -15.2297 PRESSURE: 47538500 225.983 61.8221 230.334 61.8221 -337.668 126.69 230.334 126.69 -503.409 GPRESSURE: 47538500 226.989 78.2343 121.924 25.9268 -335.7 106.354 346.881 45.4887 -465.102 PRESSAVG: 47538500 -47.7928 41.7948 -10.8829 41.7948 50.2983 7.34378 -10.8829 7.34378 -26.6374 GPRESSAVG: 47538500 -46.5553 45.0168 -11.3279 42.0349 50.9857 8.84215 -11.2661 7.42448 -27.0825 TIMING: 47538500 CPU: 85770.8, 0.00977507/step Wall: 85770.8, 0.00977506/step, 6.6837 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47538500 1878.7287 10545.8572 6855.6032 103.2523 -81241.4424 501.5587 0.0000 0.0000 24488.4596 -36867.9827 311.2025 -61356.4423 -36684.8316 311.1353 -205.0311 -191.2713 349845.1605 -8.0439 -7.5507 LDB: ============= START OF LOAD BALANCING ============== 85773 LDB: ============== END OF LOAD BALANCING =============== 85773 LDB: =============== DONE WITH MIGRATION ================ 85773 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85773.4 LDB: Largest compute 91 load 0.045770 is 13.9% of average load 0.329494 LDB: Average compute 0.012478 is 3.8% of average load 0.329494 LDB: TIME 85773.4 LOAD: AVG 0.329494 MAX 0.357882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85773.4 LOAD: AVG 0.329494 MAX 0.357882 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85773.4 LOAD: AVG 0.329494 MAX 0.348267 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85773.4 LDB: =============== DONE WITH MIGRATION ================ 85773.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47539000 -53.9937 96.783 -143.46 96.783 -513.003 15.2794 -143.46 15.2794 -113.931 GPRESSURE: 47539000 23.0613 -2.14145 38.924 -180.394 -609.288 -16.8229 -162.446 80.245 -61.7144 PRESSAVG: 47539000 -8.54717 14.3838 35.2661 14.3838 3.3967 -23.4666 35.2661 -23.4666 12.6135 GPRESSAVG: 47539000 -7.21417 12.0226 36.1667 12.1529 5.33842 -24.7559 35.0595 -21.9406 11.9041 TIMING: 47539000 CPU: 85775.7, 0.00975004/step Wall: 85775.7, 0.00975004/step, 6.66524 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47539000 1890.8800 10461.5992 6917.4348 81.9008 -81509.3602 644.1942 0.0000 0.0000 24205.8524 -37307.4988 307.6111 -61513.3512 -37126.5127 309.0975 -226.9758 -215.9804 350131.8260 2.4877 3.3428 PRESSURE: 47539500 -386.873 -251.543 69.0521 -251.543 535.246 -59.5765 69.0521 -59.5765 -91.0174 GPRESSURE: 47539500 -320.033 -320.336 184.13 -391.652 528.475 -114.565 -14.2097 155.359 -56.7411 PRESSAVG: 47539500 -39.7965 -11.9705 5.58634 -11.9705 47.6916 -24.0812 5.58634 -24.0812 -25.7696 GPRESSAVG: 47539500 -39.9763 -8.51456 5.91403 -14.3891 48.2242 -25.16 4.01869 -21.7861 -25.9741 TIMING: 47539500 CPU: 85780.6, 0.00978753/step Wall: 85780.6, 0.00978753/step, 6.6895 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47539500 1964.4989 10444.1109 6820.8248 95.4001 -81255.7066 533.1570 0.0000 0.0000 24269.8212 -37127.8938 308.4240 -61397.7150 -36946.4703 310.1266 19.1185 50.5669 350298.7890 -5.9582 -5.9087 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 -145.189 -14.0573 -213.114 -14.0573 25.3957 238.186 -213.114 238.186 496.316 GPRESSURE: 47540000 -145.043 -46.6262 -321.234 24.4293 221.846 192.174 -211.47 39.5833 351.836 PRESSAVG: 47540000 -53.32 -15.467 -7.20375 -15.467 82.3251 -7.08856 -7.20375 -7.08856 13.7773 GPRESSAVG: 47540000 -53.7547 -16.5772 -8.08642 -13.6579 81.1468 -6.71681 -6.7885 -8.43298 14.9917 TIMING: 47540000 CPU: 85785.5, 0.00979425/step Wall: 85785.5, 0.00979425/step, 6.69274 hours remaining, 3952.000000 MB of memory 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 1888.8750 10451.2348 6890.7859 87.5630 -81257.6386 615.6545 0.0000 0.0000 24359.6945 -36963.8309 309.5662 -61323.5254 -36781.6192 310.4165 125.5075 142.8800 350108.9941 14.2608 14.1280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47540000 LDB: ============= START OF LOAD BALANCING ============== 85788.8 LDB: ============== END OF LOAD BALANCING =============== 85788.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 85788.8 LDB: ============= START OF LOAD BALANCING ============== 85789.1 LDB: Largest compute 91 load 0.045577 is 13.8% of average load 0.330456 LDB: Average compute 0.012441 is 3.8% of average load 0.330456 LDB: TIME 85789.1 LOAD: AVG 0.330456 MAX 0.353853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85789.1 LOAD: AVG 0.330456 MAX 0.353853 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85789.1 LOAD: AVG 0.330456 MAX 0.349695 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85789.2 LDB: =============== DONE WITH MIGRATION ================ 85789.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47540500 398.783 -319.008 146.305 -319.008 -285.58 -156.925 146.305 -156.925 23.8384 GPRESSURE: 47540500 345.078 -128.263 16.7959 -209.066 -179.134 -167.288 -14.1495 -309.945 31.0144 PRESSAVG: 47540500 -21.3867 16.5693 -24.0461 16.5693 33.532 -1.30989 -24.0461 -1.30989 -10.658 GPRESSAVG: 47540500 -19.9788 15.8474 -23.4089 15.8377 33.788 -1.45758 -25.5822 -0.497686 -11.208 TIMING: 47540500 CPU: 85790.5, 0.00994866/step Wall: 85790.5, 0.00994866/step, 6.79687 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47540500 1832.6550 10307.1173 6897.6971 75.9486 -81484.4975 675.9149 0.0000 0.0000 24510.4578 -37184.7069 311.4821 -61695.1647 -37006.3432 310.0817 45.6804 65.6527 350387.3615 0.4958 0.8670 PRESSURE: 47541000 557.156 101.993 -173.455 101.993 461.938 115.939 -173.455 115.939 216.227 GPRESSURE: 47541000 731.176 -33.1381 -226.641 271.196 471.546 -14.6739 -93.1522 211.674 122.616 PRESSAVG: 47541000 -13.4675 -45.999 -13.8793 -45.999 26.1985 -40.8214 -13.8793 -40.8214 -21.1168 GPRESSAVG: 47541000 -12.9166 -44.7258 -13.4716 -47.3215 25.317 -40.1379 -13.5317 -38.8804 -20.6916 TIMING: 47541000 CPU: 85795.3, 0.00973755/step Wall: 85795.3, 0.00973755/step, 6.65129 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47541000 1922.1323 10330.5592 6927.0339 82.2711 -81834.1850 996.1466 0.0000 0.0000 24407.4268 -37168.6151 310.1728 -61576.0419 -36992.6297 309.6593 411.7733 441.7793 349686.0717 -2.7953 -2.7638 PRESSURE: 47541500 -86.3156 195.307 203.794 195.307 339.931 -214.649 203.794 -214.649 392.892 GPRESSURE: 47541500 36.4104 110.922 188.071 -41.0251 414.544 -429.08 120.83 -335.089 258.349 PRESSAVG: 47541500 47.8141 -12.1739 21.7725 -12.1739 -19.1632 -20.0307 21.7725 -20.0307 31.4112 GPRESSAVG: 47541500 46.6388 -14.7513 20.7529 -11.4749 -18.5611 -21.1962 19.245 -20.6075 30.8986 TIMING: 47541500 CPU: 85800.2, 0.0097018/step Wall: 85800.2, 0.0097018/step, 6.62552 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47541500 1885.6964 10313.2297 6889.7325 90.8461 -81674.8710 701.8031 0.0000 0.0000 24463.0299 -37330.5333 310.8794 -61793.5632 -37147.3561 310.0759 215.5026 236.4342 350082.2041 20.0207 19.6588 LDB: ============= START OF LOAD BALANCING ============== 85804.3 LDB: ============== END OF LOAD BALANCING =============== 85804.3 LDB: =============== DONE WITH MIGRATION ================ 85804.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85804.7 LDB: Largest compute 2515 load 0.044711 is 13.5% of average load 0.330358 LDB: Average compute 0.012473 is 3.8% of average load 0.330358 LDB: TIME 85804.7 LOAD: AVG 0.330358 MAX 0.354113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85804.7 LOAD: AVG 0.330358 MAX 0.354113 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85804.7 LOAD: AVG 0.330358 MAX 0.349844 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85804.7 LDB: =============== DONE WITH MIGRATION ================ 85804.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47542000 -215.594 -442.399 159.241 -442.399 -646.704 181.631 159.241 181.631 -458.692 GPRESSURE: 47542000 -38.1914 -548.449 270.445 -120.853 -628.693 180.307 235.679 257.304 -577.949 PRESSAVG: 47542000 -30.81 8.69188 37.4643 8.69188 73.2759 14.322 37.4643 14.322 2.77759 GPRESSAVG: 47542000 -30.3779 8.23657 39.3735 10.9103 71.3905 14.1566 39.4014 13.4828 2.7169 TIMING: 47542000 CPU: 85805, 0.0097106/step Wall: 85805, 0.00971061/step, 6.63019 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47542000 1918.7628 10314.8058 6894.3644 87.0478 -81539.4165 582.1716 0.0000 0.0000 24465.2867 -37276.9773 310.9080 -61742.2640 -37096.9945 310.0271 -440.3301 -414.9445 350422.8832 15.0811 14.5765 PRESSURE: 47542500 -10.0256 -94.3685 134.077 -94.3685 -301.513 -34.0364 134.077 -34.0364 259.605 GPRESSURE: 47542500 -99.1787 28.3312 91.7152 43.5237 -235.651 -66.1703 191.269 -156.036 310.864 PRESSAVG: 47542500 31.3842 -1.35828 26.311 -1.35828 24.0548 1.52691 26.311 1.52691 25.1619 GPRESSAVG: 47542500 31.6713 -1.20652 27.8012 -1.01304 22.6165 0.516471 23.4603 1.8074 25.7528 TIMING: 47542500 CPU: 85809.9, 0.00969698/step Wall: 85809.9, 0.00969698/step, 6.61954 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47542500 1962.4076 10392.2042 6848.6441 88.7739 -81282.3749 609.9827 0.0000 0.0000 24492.5331 -36887.8294 311.2543 -61380.3625 -36718.8328 309.8097 -17.3109 -7.9887 350700.3020 26.8670 26.6802 PRESSURE: 47543000 455.518 213.397 -66.454 213.397 317.985 239.848 -66.454 239.848 309.02 GPRESSURE: 47543000 558.736 251.29 25.9055 317.813 415.434 212.641 59.3627 105.54 175.966 PRESSAVG: 47543000 9.14289 -21.8933 16.6917 -21.8933 -25.8514 -47.2439 16.6917 -47.2439 -4.2655 GPRESSAVG: 47543000 8.4138 -21.7964 17.1287 -21.921 -27.0151 -45.5892 17.3835 -46.8441 -4.22924 TIMING: 47543000 CPU: 85814.8, 0.00979431/step Wall: 85814.8, 0.00979431/step, 6.68462 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47543000 1900.9188 10340.7517 6950.2535 101.7427 -81272.0079 487.9309 0.0000 0.0000 24444.4475 -37045.9627 310.6432 -61490.4102 -36858.2337 311.7102 360.8409 383.3786 349437.5229 -6.9913 -7.6102 LDB: ============= START OF LOAD BALANCING ============== 85819.9 LDB: ============== END OF LOAD BALANCING =============== 85819.9 LDB: =============== DONE WITH MIGRATION ================ 85819.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85820.3 LDB: Largest compute 2632 load 0.043882 is 13.3% of average load 0.329690 LDB: Average compute 0.012480 is 3.8% of average load 0.329690 LDB: TIME 85820.3 LOAD: AVG 0.32969 MAX 0.359071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85820.3 LOAD: AVG 0.32969 MAX 0.359071 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85820.3 LOAD: AVG 0.32969 MAX 0.348859 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85820.3 LDB: =============== DONE WITH MIGRATION ================ 85820.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47543500 -349.074 -180.139 -76.3807 -180.139 -707.337 -345.185 -76.3807 -345.185 -85.1491 GPRESSURE: 47543500 -330.151 33.3435 30.4777 -248.955 -746.977 -258.592 -169.2 -408.498 -22.323 PRESSAVG: 47543500 -16.5685 -14.4165 -51.047 -14.4165 -23.2038 -46.7417 -51.047 -46.7417 -27.4166 GPRESSAVG: 47543500 -17.8491 -13.3041 -53.2182 -14.0284 -25.4111 -46.2689 -49.8952 -48.9556 -26.7908 TIMING: 47543500 CPU: 85819.7, 0.00980905/step Wall: 85819.7, 0.00980905/step, 6.69331 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47543500 1935.5156 10549.0626 6921.7054 93.2954 -81064.2869 433.6996 0.0000 0.0000 24445.4218 -36685.5866 310.6556 -61131.0083 -36511.4904 311.4109 -380.5199 -366.4836 350314.4655 -22.3963 -23.3503 PRESSURE: 47544000 -16.2167 305.863 -32.996 305.863 -255.542 -191.88 -32.996 -191.88 -664.08 GPRESSURE: 47544000 -57.4963 348.493 -171.36 359.307 -263.494 -116.739 78.1686 -127.103 -544.782 PRESSAVG: 47544000 -27.0818 -44.298 -5.59914 -44.298 36.3448 -43.3311 -5.59914 -43.3311 12.8477 GPRESSAVG: 47544000 -26.653 -45.4749 -5.00969 -43.811 36.9361 -44.1184 -7.98553 -44.2718 14.9989 TIMING: 47544000 CPU: 85824.6, 0.00979314/step Wall: 85824.6, 0.00979314/step, 6.6811 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47544000 1903.0031 10425.6137 6922.2241 100.4622 -81203.2180 515.7255 0.0000 0.0000 24531.8267 -36804.3629 311.7536 -61336.1895 -36618.5772 311.2353 -311.9462 -288.5908 349113.2817 7.3702 8.4273 PRESSURE: 47544500 34.5698 185.435 174.778 185.435 -378.991 -317.117 174.778 -317.117 232.218 GPRESSURE: 47544500 95.6537 284.475 304.031 90.4495 -401.58 -229.809 127.18 -149.094 204.175 PRESSAVG: 47544500 37.4232 -33.6611 -14.701 -33.6611 -46.5639 -5.35565 -14.701 -5.35565 4.86132 GPRESSAVG: 47544500 35.88 -35.6807 -12.7672 -34.0777 -47.3621 -5.03499 -14.0214 -5.1617 6.04204 TIMING: 47544500 CPU: 85829.5, 0.00981559/step Wall: 85829.5, 0.00981558/step, 6.69505 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47544500 1867.3936 10335.1292 6967.8777 90.7325 -80960.4473 340.2449 0.0000 0.0000 24551.9908 -36807.0787 312.0099 -61359.0695 -36622.8931 311.5880 -37.4012 -33.9172 349117.1485 -1.4265 -1.8134 LDB: ============= START OF LOAD BALANCING ============== 85835.6 LDB: ============== END OF LOAD BALANCING =============== 85835.6 LDB: =============== DONE WITH MIGRATION ================ 85835.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85836 LDB: Largest compute 2629 load 0.046557 is 14.1% of average load 0.331196 LDB: Average compute 0.012495 is 3.8% of average load 0.331196 LDB: TIME 85836 LOAD: AVG 0.331196 MAX 0.353231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85836 LOAD: AVG 0.331196 MAX 0.353231 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85836 LOAD: AVG 0.331196 MAX 0.350043 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85836 LDB: =============== DONE WITH MIGRATION ================ 85836 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 159.139 192.406 43.0394 192.406 -252.075 391.301 43.0394 391.301 58.0579 GPRESSURE: 47545000 344.453 212.553 -71.6012 239.047 -203.161 312.164 30.3742 379.931 -59.4092 PRESSAVG: 47545000 51.8202 -15.8535 -15.1759 -15.8535 -83.7289 35.6507 -15.1759 35.6507 -5.24031 GPRESSAVG: 47545000 52.6133 -15.9542 -15.5198 -15.7695 -83.5244 35.5446 -17.255 33.9767 -5.17837 TIMING: 47545000 CPU: 85834.4, 0.00983684/step Wall: 85834.4, 0.00983684/step, 6.70818 hours remaining, 3952.000000 MB of memory 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 1889.5774 10354.8853 6829.2847 95.6224 -80863.8187 255.3279 0.0000 0.0000 24650.1840 -36788.9371 313.2577 -61439.1211 -36610.4235 311.5840 -11.6262 27.2943 349764.5133 -12.3830 -12.0298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47545000 PRESSURE: 47545500 400.149 -148.377 -33.5155 -148.377 -185.456 -151.725 -33.5155 -151.725 -57.6597 GPRESSURE: 47545500 406.296 -80.7295 19.635 -125.416 -140.64 3.24146 -68.0195 -185.726 -36.1017 PRESSAVG: 47545500 66.4937 28.527 -13.1378 28.527 -18.2135 44.9626 -13.1378 44.9626 -16.0388 GPRESSAVG: 47545500 62.7311 29.8952 -14.5433 29.7339 -17.5797 45.2045 -12.7889 43.706 -16.7221 TIMING: 47545500 CPU: 85839.3, 0.00978709/step Wall: 85839.3, 0.00978709/step, 6.67289 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47545500 1863.7520 10373.0110 6806.7237 85.5147 -81434.0133 771.8464 0.0000 0.0000 24544.6691 -36988.4964 311.9168 -61533.1655 -36812.6200 310.7833 52.3442 76.5181 350650.6839 10.7472 9.4765 PRESSURE: 47546000 133.847 57.7616 -134.433 57.7616 -200.805 337.185 -134.433 337.185 239.421 GPRESSURE: 47546000 282.414 -102.871 -165.575 -12.267 -261.761 363.043 107.285 204.411 236.537 PRESSAVG: 47546000 -20.2068 44.8463 -29.0952 44.8463 -32.2997 53.1466 -29.0952 53.1466 20.4741 GPRESSAVG: 47546000 -20.2454 42.9226 -29.124 45.6658 -31.1445 53.5329 -28.0781 53.723 19.1273 TIMING: 47546000 CPU: 85844.2, 0.00969721/step Wall: 85844.2, 0.00969721/step, 6.61026 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47546000 1898.5778 10218.1894 6882.0473 82.9905 -81333.2319 631.8172 0.0000 0.0000 24212.9989 -37406.6108 307.7019 -61619.6097 -37228.0739 309.3552 57.4875 85.7304 349732.0660 -10.6775 -10.7542 PRESSURE: 47546500 -523.355 -227.085 -406.192 -227.085 -710.377 291.319 -406.192 291.319 385.112 GPRESSURE: 47546500 -524.407 -177.236 -511.328 -219.146 -661.509 397.054 -374.951 23.4667 368.765 PRESSAVG: 47546500 7.5921 -4.53172 27.3132 -4.53172 2.585 46.9805 27.3132 46.9805 35.6491 GPRESSAVG: 47546500 6.94759 -5.24937 29.0039 -6.07739 2.06044 47.1491 26.2773 46.1445 34.4554 TIMING: 47546500 CPU: 85849.1, 0.00978236/step Wall: 85849.1, 0.00978236/step, 6.66695 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47546500 1923.1017 10353.2761 6860.3063 85.6295 -81304.1889 452.7518 0.0000 0.0000 24378.7987 -37250.3247 309.8089 -61629.1234 -37073.8097 308.6715 -282.8733 -272.3835 349119.7595 15.2754 14.4878 LDB: ============= START OF LOAD BALANCING ============== 85851.2 LDB: ============== END OF LOAD BALANCING =============== 85851.2 LDB: =============== DONE WITH MIGRATION ================ 85851.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85851.6 LDB: Largest compute 2632 load 0.044447 is 13.4% of average load 0.330546 LDB: Average compute 0.012450 is 3.8% of average load 0.330546 LDB: TIME 85851.6 LOAD: AVG 0.330546 MAX 0.355305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85851.6 LOAD: AVG 0.330546 MAX 0.355305 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85851.7 LOAD: AVG 0.330546 MAX 0.349687 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85851.7 LDB: =============== DONE WITH MIGRATION ================ 85851.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47547000 257.64 -55.3967 -46.5385 -55.3967 99.4551 86.3877 -46.5385 86.3877 -148.852 GPRESSURE: 47547000 229.898 82.8202 -59.2773 -182.02 147.372 99.638 90.6221 -22.382 -143.783 PRESSAVG: 47547000 -0.392167 -67.811 42.3021 -67.811 -28.7208 -13.7667 42.3021 -13.7667 19.1471 GPRESSAVG: 47547000 0.792717 -69.8549 41.9168 -66.4589 -28.5999 -12.8631 41.5246 -13.8101 18.3816 TIMING: 47547000 CPU: 85853.9, 0.00976667/step Wall: 85853.9, 0.00976667/step, 6.6549 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47547000 1879.9707 10389.3930 6858.8054 82.1457 -81192.9494 423.8530 0.0000 0.0000 24399.1929 -37159.5886 310.0681 -61558.7815 -36987.4693 309.4052 69.4145 77.8289 351449.9980 -3.3219 -3.1419 PRESSURE: 47547500 370.192 -128.844 -98.0584 -128.844 -148.863 81.9856 -98.0584 81.9856 737.923 GPRESSURE: 47547500 275.847 -179.535 -158.267 -275.606 37.6389 -5.66353 -78.9947 165.691 687.803 PRESSAVG: 47547500 21.7096 7.84506 2.7548 7.84506 -1.1594 45.1856 2.7548 45.1856 -6.92401 GPRESSAVG: 47547500 22.2356 8.63338 2.99249 6.67823 -1.65633 45.7276 4.28125 43.6154 -7.58729 TIMING: 47547500 CPU: 85858.8, 0.00964863/step Wall: 85858.8, 0.00964863/step, 6.57313 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47547500 1923.4933 10255.3682 6907.3312 103.4630 -81179.1944 624.8194 0.0000 0.0000 24229.7102 -37135.0091 307.9143 -61364.7193 -36952.8929 309.8700 319.7506 333.7630 351434.1233 4.5421 4.3307 PRESSURE: 47548000 8.8979 -125.146 30.9825 -125.146 -268.495 150.012 30.9825 150.012 -307.721 GPRESSURE: 47548000 -7.2908 14.3166 -20.9361 -144.958 -327.985 242.436 50.7022 232.117 -184.524 PRESSAVG: 47548000 55.7082 -53.1056 -16.3181 -53.1056 -31.147 -2.08497 -16.3181 -2.08497 0.20028 GPRESSAVG: 47548000 54.0618 -53.6015 -15.0392 -50.7249 -32.2104 -2.75901 -17.2104 -2.54145 1.71684 TIMING: 47548000 CPU: 85863.6, 0.00966214/step Wall: 85863.6, 0.00966214/step, 6.58099 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47548000 1887.4141 10317.2725 6831.7627 85.2865 -81016.1543 434.5274 0.0000 0.0000 24343.3553 -37116.5357 309.3585 -61459.8910 -36936.2568 310.0790 -189.1063 -173.2665 350030.9576 8.2538 7.8561 LDB: ============= START OF LOAD BALANCING ============== 85866.7 LDB: ============== END OF LOAD BALANCING =============== 85866.7 LDB: =============== DONE WITH MIGRATION ================ 85866.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85867.1 LDB: Largest compute 2515 load 0.046027 is 14.0% of average load 0.329807 LDB: Average compute 0.012461 is 3.8% of average load 0.329807 LDB: TIME 85867.1 LOAD: AVG 0.329807 MAX 0.354494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85867.1 LOAD: AVG 0.329807 MAX 0.354494 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85867.1 LOAD: AVG 0.329807 MAX 0.349195 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85867.1 LDB: =============== DONE WITH MIGRATION ================ 85867.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47548500 556.982 -52.8517 124.426 -52.8517 587.866 26.9872 124.426 26.9872 320.021 GPRESSURE: 47548500 692.289 -61.4621 -17.1392 -95.5887 550.789 -10.0643 90.154 47.7712 208.999 PRESSAVG: 47548500 24.9212 -6.32497 -34.357 -6.32497 -32.0198 -66.3066 -34.357 -66.3066 4.2169 GPRESSAVG: 47548500 23.4304 -6.6587 -35.0499 -6.1427 -32.7513 -66.6741 -34.5037 -66.0875 4.36774 TIMING: 47548500 CPU: 85868.4, 0.00971042/step Wall: 85868.4, 0.00971042/step, 6.61252 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47548500 1897.0659 10350.5748 6821.6906 92.4260 -81743.2982 858.7369 0.0000 0.0000 24547.9561 -37174.8479 311.9586 -61722.8040 -36989.6955 309.3514 488.2899 484.0254 350059.5363 -0.9605 -1.6511 PRESSURE: 47549000 150.557 177.116 221.777 177.116 230.569 -112.706 221.777 -112.706 656.614 GPRESSURE: 47549000 125.654 78.5822 436.664 156.561 417.758 -121.408 18.4416 -32.3677 573.392 PRESSAVG: 47549000 -35.4434 65.1083 20.4282 65.1083 1.13398 -3.34737 20.4282 -3.34737 -3.24844 GPRESSAVG: 47549000 -34.438 67.9053 21.5235 61.2281 3.25768 -3.0843 21.0825 -3.65931 -5.25284 TIMING: 47549000 CPU: 85873.3, 0.00968183/step Wall: 85873.3, 0.00968183/step, 6.59171 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47549000 1930.7175 10437.2055 6875.3445 95.1092 -81629.2384 923.2267 0.0000 0.0000 24252.2270 -37115.4079 308.2005 -61367.6350 -36943.8919 309.3733 345.9135 372.2680 349983.2748 -12.5193 -12.1444 PRESSURE: 47549500 722.317 70.3105 -31.8205 70.3105 39.5557 2.35148 -31.8205 2.35148 820.076 GPRESSURE: 47549500 724.939 -7.85084 -114.884 -53.8677 162.654 -82.3085 -124.09 14.9199 752.057 PRESSAVG: 47549500 23.0744 -7.7708 -28.6923 -7.7708 1.28683 -32.3579 -28.6923 -32.3579 0.389477 GPRESSAVG: 47549500 20.5519 -7.23837 -30.69 -6.78219 3.1213 -33.2349 -28.2098 -31.3421 0.393055 TIMING: 47549500 CPU: 85878.1, 0.00965736/step Wall: 85878.1, 0.00965736/step, 6.57371 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47549500 1928.0048 10353.0019 6903.2164 90.4446 -81516.3674 769.2632 0.0000 0.0000 24607.4843 -36864.9522 312.7151 -61472.4365 -36681.6603 310.8546 527.3162 546.5500 349992.5801 8.2502 8.0221 LDB: ============= START OF LOAD BALANCING ============== 85882.2 LDB: ============== END OF LOAD BALANCING =============== 85882.2 LDB: =============== DONE WITH MIGRATION ================ 85882.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85882.6 LDB: Largest compute 2515 load 0.044338 is 13.5% of average load 0.329377 LDB: Average compute 0.012464 is 3.8% of average load 0.329377 LDB: TIME 85882.6 LOAD: AVG 0.329377 MAX 0.355737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85882.6 LOAD: AVG 0.329377 MAX 0.355737 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85882.6 LOAD: AVG 0.329377 MAX 0.348629 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85882.6 LDB: =============== DONE WITH MIGRATION ================ 85882.6 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 240.394 -115.985 114.711 -115.985 -441.648 -111.862 114.711 -111.862 -275.829 GPRESSURE: 47550000 339.3 -121.107 278.215 -91.5141 -430.32 -210.393 -63.7212 -241.143 -301.128 PRESSAVG: 47550000 97.2525 -22.1635 -14.9999 -22.1635 -36.5605 -15.569 -14.9999 -15.569 2.94327 GPRESSAVG: 47550000 97.4725 -22.0959 -12.9075 -22.4284 -36.441 -16.4885 -17.3443 -17.6562 3.18097 TIMING: 47550000 CPU: 85883.1, 0.00996136/step Wall: 85883.1, 0.00996136/step, 6.77926 hours remaining, 3952.000000 MB of memory 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 1909.3223 10492.6909 6834.0364 91.7602 -81298.5294 599.8392 0.0000 0.0000 24283.2590 -37087.6214 308.5948 -61370.8804 -36917.2022 309.8125 -159.0277 -130.7160 352125.6552 21.2118 21.4042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47550000 PRESSURE: 47550500 -133.69 310.562 -689.674 310.562 94.4125 18.7772 -689.674 18.7772 -170.417 GPRESSURE: 47550500 -48.1425 283.584 -662.198 188.853 -52.4295 54.3119 -652.397 250.562 -113.368 PRESSAVG: 47550500 71.9807 3.43416 -9.54476 3.43416 -6.98869 13.9569 -9.54476 13.9569 2.12903 GPRESSAVG: 47550500 74.532 2.5892 -11.7289 3.66236 -8.65315 14.1975 -8.65588 13.471 1.38745 TIMING: 47550500 CPU: 85887.9, 0.00965274/step Wall: 85887.9, 0.00965274/step, 6.56788 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47550500 1931.9892 10489.8993 6897.1945 97.4099 -81501.4737 572.7478 0.0000 0.0000 24370.2700 -37141.9631 309.7006 -61512.2331 -36961.9004 309.0797 -69.8982 -71.3134 351484.3333 22.3737 22.4221 PRESSURE: 47551000 -20.6818 0.136631 305.392 0.13663 -387.873 -29.9486 305.392 -29.9486 -129.97 GPRESSURE: 47551000 -61.3285 -14.7646 246.744 -16.9067 -336.687 1.57996 179.686 -55.94 -23.0751 PRESSAVG: 47551000 -9.43425 -18.5773 -30.5158 -18.5773 -8.93483 -44.5179 -30.5158 -44.5179 30.2406 GPRESSAVG: 47551000 -10.1858 -17.909 -29.6633 -17.4451 -7.70017 -43.2933 -31.3222 -44.6705 32.3547 TIMING: 47551000 CPU: 85892.8, 0.00966522/step Wall: 85892.8, 0.00966522/step, 6.57503 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47551000 1864.0104 10431.5216 6865.3155 89.9499 -81388.8302 561.2085 0.0000 0.0000 24260.8113 -37316.0131 308.3095 -61576.8244 -37142.1477 308.9300 -179.5085 -140.3634 350841.0370 3.9572 4.8229 LDB: ============= START OF LOAD BALANCING ============== 85897.9 LDB: ============== END OF LOAD BALANCING =============== 85897.9 LDB: =============== DONE WITH MIGRATION ================ 85897.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85898.2 LDB: Largest compute 2465 load 0.045974 is 14.0% of average load 0.328463 LDB: Average compute 0.012455 is 3.8% of average load 0.328463 LDB: TIME 85898.2 LOAD: AVG 0.328463 MAX 0.350453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85898.3 LOAD: AVG 0.328463 MAX 0.350453 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85898.3 LOAD: AVG 0.328463 MAX 0.347363 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85898.3 LDB: =============== DONE WITH MIGRATION ================ 85898.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47551500 65.938 203.776 145.158 203.776 528.393 61.1442 145.158 61.1442 635.998 GPRESSURE: 47551500 212.176 84.3406 117.531 152.112 523.344 -99.2748 36.0762 -13.6315 524.457 PRESSAVG: 47551500 -27.0864 -29.7378 3.8582 -29.7378 35.769 -41.0203 3.8582 -41.0203 16.1106 GPRESSAVG: 47551500 -26.8349 -29.9494 4.13846 -30.201 35.2459 -41.8765 5.67465 -41.4431 14.2104 TIMING: 47551500 CPU: 85897.6, 0.00972606/step Wall: 85897.6, 0.00972606/step, 6.61507 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47551500 1864.3223 10574.8399 6942.0391 81.6614 -81693.6082 900.6100 0.0000 0.0000 24357.5530 -36972.5825 309.5390 -61330.1355 -36799.6926 309.4157 410.1098 419.9922 350739.2773 8.2644 7.5404 PRESSURE: 47552000 846.383 34.3023 -326.805 34.3023 116.568 174.295 -326.805 174.295 604.867 GPRESSURE: 47552000 888.074 -152.379 -162.897 116.593 245.744 120.475 -350.472 -84.4036 523.879 PRESSAVG: 47552000 48.4376 23.5785 17.5207 23.5785 -95.4473 16.3327 17.5207 16.3327 -19.0904 GPRESSAVG: 47552000 46.5325 23.8613 16.8031 22.3922 -94.4224 16.6477 19.2729 15.7004 -19.4716 TIMING: 47552000 CPU: 85902.5, 0.00968202/step Wall: 85902.5, 0.00968202/step, 6.58377 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47552000 1868.4352 10313.6844 6953.1682 93.4421 -81245.5135 695.7778 0.0000 0.0000 24566.1489 -36754.8569 312.1898 -61321.0058 -36575.5529 311.1721 522.6060 552.5658 351733.5335 -22.0333 -22.4538 PRESSURE: 47552500 81.6106 -56.3826 131.714 -56.3826 -230.965 -6.60726 131.714 -6.60726 147.237 GPRESSURE: 47552500 130.531 -249.893 -41.2395 -259.745 -154.518 -80.3672 43.7616 31.9227 93.11 PRESSAVG: 47552500 22.6338 26.0007 36.7526 26.0007 -18.4756 -22.0806 36.7526 -22.0806 -8.28698 GPRESSAVG: 47552500 22.4689 26.4338 37.5425 25.5229 -16.9023 -21.9885 36.3972 -23.1971 -8.30647 TIMING: 47552500 CPU: 85907.3, 0.00971731/step Wall: 85907.3, 0.00971731/step, 6.60642 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47552500 1953.6291 10370.6609 6935.5339 81.2128 -81171.9705 475.3797 0.0000 0.0000 24468.6688 -36886.8853 310.9510 -61355.5541 -36715.7631 311.5570 -0.7060 23.0410 351087.5738 -1.3763 -0.9133 LDB: ============= START OF LOAD BALANCING ============== 85913.4 LDB: ============== END OF LOAD BALANCING =============== 85913.4 LDB: =============== DONE WITH MIGRATION ================ 85913.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85913.8 LDB: Largest compute 2515 load 0.044770 is 13.5% of average load 0.331227 LDB: Average compute 0.012461 is 3.8% of average load 0.331227 LDB: TIME 85913.8 LOAD: AVG 0.331227 MAX 0.350701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85913.8 LOAD: AVG 0.331227 MAX 0.350701 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85913.8 LOAD: AVG 0.331227 MAX 0.350701 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85913.8 LDB: =============== DONE WITH MIGRATION ================ 85913.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47553000 170.041 259.083 429.54 259.083 -75.4745 128.263 429.54 128.263 495.06 GPRESSURE: 47553000 164.404 240.39 223.041 238.326 -63.1379 132.932 406.311 32.2628 570.832 PRESSAVG: 47553000 -34.581 44.3807 65.5971 44.3807 8.21811 -29.2894 65.5971 -29.2894 17.5199 GPRESSAVG: 47553000 -35.4159 44.0091 67.121 44.8323 9.00823 -30.9717 66.2076 -31.5218 19.878 TIMING: 47553000 CPU: 85912.2, 0.00971327/step Wall: 85912.2, 0.00971327/step, 6.60233 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47553000 1886.6762 10429.9067 6851.5335 88.0450 -81370.6210 583.6783 0.0000 0.0000 24296.4989 -37234.2823 308.7631 -61530.7811 -37059.7231 310.5105 196.5421 224.0327 350117.6003 -2.9477 -2.1766 PRESSURE: 47553500 -308.554 -195.122 -44.3071 -195.122 -218.669 -15.2038 -44.3071 -15.2038 -189.953 GPRESSURE: 47553500 -245.763 92.6045 183.771 -159.59 -189.723 103.41 -61.675 52.8406 -191.898 PRESSAVG: 47553500 37.7938 12.2376 44.4818 12.2376 33.8715 -23.1673 44.4818 -23.1673 -2.50851 GPRESSAVG: 47553500 39.5721 11.5307 43.3013 13.9324 34.1284 -21.6736 46.0196 -23.5563 -2.40539 TIMING: 47553500 CPU: 85917, 0.00970797/step Wall: 85917, 0.00970797/step, 6.59738 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47553500 1923.8278 10600.9528 6872.1929 72.1347 -81531.9194 662.2817 0.0000 0.0000 24303.8713 -37096.6581 308.8568 -61400.5295 -36929.7372 310.5532 -239.0586 -209.1280 350878.7424 23.0522 23.7650 PRESSURE: 47554000 -36.6097 155.742 289.21 155.742 -329.227 105.666 289.21 105.666 -346.101 GPRESSURE: 47554000 -142.96 -94.9208 286.352 -81.5661 -310.603 153.144 275.509 36.9033 -147.841 PRESSAVG: 47554000 68.9631 -20.6628 23.3735 -20.6628 -28.1696 12.2286 23.3735 12.2286 -2.52633 GPRESSAVG: 47554000 67.4392 -18.2586 22.5669 -23.5938 -29.1101 11.7062 24.912 12.3689 -2.71999 TIMING: 47554000 CPU: 85921.9, 0.00965859/step Wall: 85921.9, 0.00965859/step, 6.56248 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47554000 1941.4912 10551.5081 6931.3166 90.3971 -81493.6569 622.1933 0.0000 0.0000 24408.7470 -36948.0036 310.1895 -61356.7505 -36768.5032 310.3594 -237.3127 -200.4680 349973.8843 12.7557 11.8697 PRESSURE: 47554500 220.211 223.132 -43.7053 223.132 486.567 86.7579 -43.7053 86.7579 175.397 GPRESSURE: 47554500 317.581 249.207 3.0228 282.091 381.614 95.4662 -204.306 70.9936 240.698 PRESSAVG: 47554500 33.74 47.2178 26.9594 47.2178 -40.3956 -5.31287 26.9594 -5.31287 14.8069 GPRESSAVG: 47554500 32.7708 46.067 26.4684 48.5709 -41.3996 -4.74074 24.8104 -5.46048 13.8856 TIMING: 47554500 CPU: 85926.7, 0.00969411/step Wall: 85926.7, 0.00969411/step, 6.58526 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47554500 1823.8669 10500.5549 6946.2057 88.4487 -81537.4605 796.0696 0.0000 0.0000 24531.1074 -36851.2072 311.7445 -61382.3146 -36671.7534 311.4425 294.0585 313.2976 350655.8773 2.7171 1.7523 LDB: ============= START OF LOAD BALANCING ============== 85928.9 LDB: ============== END OF LOAD BALANCING =============== 85928.9 LDB: =============== DONE WITH MIGRATION ================ 85928.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85929.3 LDB: Largest compute 2465 load 0.045061 is 13.6% of average load 0.331088 LDB: Average compute 0.012442 is 3.8% of average load 0.331088 LDB: TIME 85929.3 LOAD: AVG 0.331088 MAX 0.353131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85929.3 LOAD: AVG 0.331088 MAX 0.353131 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85929.3 LOAD: AVG 0.331088 MAX 0.349883 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85929.3 LDB: =============== DONE WITH MIGRATION ================ 85929.3 Info: useSync: 1 useProxySync: 0 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 37.1248 85.3355 10.9628 85.3355 -62.8475 -135.325 10.9628 -135.325 148.343 GPRESSURE: 47555000 152.072 -1.56665 -43.5773 188.702 -141.035 -276.482 -15.7335 -86.2288 113.428 PRESSAVG: 47555000 26.3261 46.8149 -23.0185 46.8149 1.68042 -70.4677 -23.0185 -70.4677 0.689222 GPRESSAVG: 47555000 25.6206 46.5437 -23.9821 46.189 0.699721 -70.7939 -21.6227 -69.3525 -0.58628 TIMING: 47555000 CPU: 85931.6, 0.00975528/step Wall: 85931.6, 0.00975528/step, 6.62546 hours remaining, 3952.000000 MB of memory 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 1930.8313 10369.9182 6890.9305 79.2029 -81723.0532 797.7626 0.0000 0.0000 24474.2237 -37180.1838 311.0216 -61654.4076 -37001.0263 311.0182 40.8735 41.4885 350129.5325 9.5652 8.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47555000 PRESSURE: 47555500 -21.3223 -38.8263 -46.2282 -38.8263 296.329 -107.437 -46.2282 -107.437 143.293 GPRESSURE: 47555500 -1.04639 -199.623 -30.0913 105.167 246.808 -306.354 -112.356 -22.3993 258.372 PRESSAVG: 47555500 6.28197 -16.7763 -2.85717 -16.7763 32.5535 14.3683 -2.85717 14.3683 10.9357 GPRESSAVG: 47555500 5.23943 -15.725 -3.54255 -17.1883 32.6076 14.7569 -3.53611 13.2347 11.4443 TIMING: 47555500 CPU: 85936.4, 0.00966924/step Wall: 85936.4, 0.00966924/step, 6.56568 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47555500 1885.6441 10430.9590 6915.8101 88.7931 -81337.3259 692.5187 0.0000 0.0000 24478.7946 -36844.8062 311.0797 -61323.6009 -36664.6150 310.8873 139.4332 168.0447 350031.5319 16.5904 16.4304 PRESSURE: 47556000 -200.516 -231.229 285.794 -231.229 -937.572 -85.7054 285.794 -85.7054 -150.587 GPRESSURE: 47556000 -215.483 -178.622 258.512 -251.105 -752.77 56.5769 414.507 7.56677 -244.532 PRESSAVG: 47556000 21.9218 26.2449 -14.3154 26.2449 -30.4862 9.24408 -14.3154 9.24408 -4.03552 GPRESSAVG: 47556000 22.5077 27.1224 -15.2123 28.3973 -32.7734 11.582 -14.1257 10.286 -4.75224 TIMING: 47556000 CPU: 85941.3, 0.00973702/step Wall: 85941.3, 0.00973702/step, 6.61036 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47556000 1971.7612 10547.5726 6890.0041 91.3630 -81516.4284 564.8044 0.0000 0.0000 24402.2945 -37048.6285 310.1075 -61450.9230 -36880.8652 310.3757 -429.5582 -404.2617 349583.7933 -4.2000 -5.0060 LDB: ============= START OF LOAD BALANCING ============== 85944.4 LDB: ============== END OF LOAD BALANCING =============== 85944.4 LDB: =============== DONE WITH MIGRATION ================ 85944.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85944.8 LDB: Largest compute 2465 load 0.043786 is 13.2% of average load 0.330588 LDB: Average compute 0.012446 is 3.8% of average load 0.330588 LDB: TIME 85944.8 LOAD: AVG 0.330588 MAX 0.352036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85944.8 LOAD: AVG 0.330588 MAX 0.352036 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85944.8 LOAD: AVG 0.330588 MAX 0.349156 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85944.8 LDB: =============== DONE WITH MIGRATION ================ 85944.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47556500 585.257 74.6113 -109.702 74.6113 70.6094 -152.539 -109.702 -152.539 -130.358 GPRESSURE: 47556500 535.824 55.799 -123.41 -87.2903 231.072 -149.621 0.203605 110.233 -172.624 PRESSAVG: 47556500 6.06737 2.35248 -72.9045 2.35248 -5.51996 70.7086 -72.9045 70.7086 16.3291 GPRESSAVG: 47556500 5.71026 2.19513 -73.1046 1.5497 -4.5716 71.0365 -73.1434 72.8474 16.2859 TIMING: 47556500 CPU: 85946.2, 0.0097283/step Wall: 85946.2, 0.0097283/step, 6.60308 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47556500 1948.0854 10430.2446 6925.2709 90.1511 -81463.3616 615.9850 0.0000 0.0000 24667.4153 -36786.2092 313.4767 -61453.6246 -36598.8664 311.5285 175.1695 198.0906 349394.7968 5.6255 5.8082 PRESSURE: 47557000 -90.4844 -92.9254 -150.52 -92.9254 94.9817 258.928 -150.52 258.928 87.3942 GPRESSURE: 47557000 -18.0767 -81.7682 -158.517 -46.126 79.4505 301.234 -70.9839 254.202 21.7925 PRESSAVG: 47557000 0.358514 13.3335 24.0366 13.3335 -12.2038 -51.3512 24.0366 -51.3512 23.8618 GPRESSAVG: 47557000 0.63223 13.0213 23.4985 14.8501 -11.8168 -50.0967 24.7789 -51.1315 22.6535 TIMING: 47557000 CPU: 85951, 0.00970715/step Wall: 85951, 0.00970715/step, 6.58738 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47557000 1943.8057 10529.0395 6878.9386 82.1214 -81721.4302 779.2050 0.0000 0.0000 24377.5770 -37130.7429 309.7934 -61508.3199 -36954.9061 311.4448 30.6305 27.7221 349688.8197 4.0055 3.8230 PRESSURE: 47557500 -160.823 311.149 282.094 311.149 -402.118 -10.53 282.094 -10.53 -222.251 GPRESSURE: 47557500 -76.6662 152.71 236.8 288.165 -392.333 93.6199 222.764 -85.2985 -209.56 PRESSAVG: 47557500 -34.4698 33.1443 -11.078 33.1443 75.9522 20.1882 -11.078 20.1882 -19.5879 GPRESSAVG: 47557500 -35.9651 35.6663 -13.0434 33.7446 74.6028 20.2891 -9.48366 19.1007 -19.529 TIMING: 47557500 CPU: 85955.9, 0.00969645/step Wall: 85955.9, 0.00969645/step, 6.57877 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47557500 1920.3959 10409.4173 6808.9533 86.8320 -81438.3575 735.7049 0.0000 0.0000 24459.2223 -37017.8317 310.8310 -61477.0541 -36842.9267 310.4103 -261.7307 -226.1865 350356.3141 7.2982 6.3696 LDB: ============= START OF LOAD BALANCING ============== 85960 LDB: ============== END OF LOAD BALANCING =============== 85960 LDB: =============== DONE WITH MIGRATION ================ 85960 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85960.4 LDB: Largest compute 133 load 0.043617 is 13.2% of average load 0.329879 LDB: Average compute 0.012503 is 3.8% of average load 0.329879 LDB: TIME 85960.4 LOAD: AVG 0.329879 MAX 0.358845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85960.4 LOAD: AVG 0.329879 MAX 0.358845 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85960.4 LOAD: AVG 0.329879 MAX 0.348397 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85960.4 LDB: =============== DONE WITH MIGRATION ================ 85960.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47558000 -115.119 180.145 79.2911 180.145 -798.253 266.951 79.2911 266.951 21.6062 GPRESSURE: 47558000 -89.8205 81.4028 75.1976 155.618 -698.818 275.561 188.484 292.273 11.2354 PRESSAVG: 47558000 -30.0708 39.5988 11.8398 39.5988 11.5647 -15.9297 11.8398 -15.9297 -7.45798 GPRESSAVG: 47558000 -29.9056 40.8473 11.0948 39.7026 13.5884 -16.8903 11.5189 -16.6985 -7.74048 TIMING: 47558000 CPU: 85960.7, 0.00972429/step Wall: 85960.7, 0.00972429/step, 6.59631 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47558000 1943.2712 10410.9332 6932.0960 98.2666 -81777.3141 744.0482 0.0000 0.0000 24421.5228 -37227.1761 310.3519 -61648.6989 -37059.5465 310.2623 -297.2552 -259.1345 349537.5780 -8.6547 -8.0192 PRESSURE: 47558500 -172.247 111.144 7.84133 111.144 83.523 -212.142 7.84133 -212.142 -458.131 GPRESSURE: 47558500 -98.3881 254.44 -35.714 245.946 62.6508 -20.7567 -40.0205 -83.8964 -420.204 PRESSAVG: 47558500 0.576487 39.8377 -15.5294 39.8377 -0.372704 -14.4584 -15.5294 -14.4584 8.22224 GPRESSAVG: 47558500 -0.333943 38.7737 -14.052 40.3457 -1.07438 -15.2116 -16.2439 -13.637 9.4476 TIMING: 47558500 CPU: 85965.6, 0.00970494/step Wall: 85965.6, 0.00970494/step, 6.58184 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47558500 1924.6344 10559.3938 6894.6212 88.5480 -81783.9428 634.7698 0.0000 0.0000 24293.9827 -37387.9930 308.7311 -61681.9757 -37209.1262 310.2436 -182.2849 -151.9803 349613.6962 2.8087 2.6798 PRESSURE: 47559000 -337.665 -211.767 -59.7066 -211.767 402.862 225.252 -59.7066 225.252 66.49 GPRESSURE: 47559000 -279.08 -128.752 68.9149 -47.0164 436.233 149.253 -5.8665 198.808 60.5476 PRESSAVG: 47559000 -7.23876 9.53934 -16.219 9.53934 60.0773 59.8965 -16.219 59.8965 -10.9475 GPRESSAVG: 47559000 -5.94817 10.026 -17.2902 8.46932 58.6288 59.8657 -14.9701 57.2769 -11.168 TIMING: 47559000 CPU: 85970.5, 0.00981831/step Wall: 85970.5, 0.00981831/step, 6.65736 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47559000 1914.8291 10424.1519 6821.9901 79.0063 -81785.9462 697.9085 0.0000 0.0000 24629.6504 -37218.4099 312.9968 -61848.0603 -37027.1096 309.9027 43.8957 72.5669 349456.3591 13.9637 13.8375 LDB: ============= START OF LOAD BALANCING ============== 85975.6 LDB: ============== END OF LOAD BALANCING =============== 85975.6 LDB: =============== DONE WITH MIGRATION ================ 85975.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85976 LDB: Largest compute 2465 load 0.045708 is 13.8% of average load 0.332151 LDB: Average compute 0.012536 is 3.8% of average load 0.332151 LDB: TIME 85976 LOAD: AVG 0.332151 MAX 0.351895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85976 LOAD: AVG 0.332151 MAX 0.351895 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85976 LOAD: AVG 0.332151 MAX 0.351895 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85976 LDB: =============== DONE WITH MIGRATION ================ 85976 Info: useSync: 1 useProxySync: 0 PRESSURE: 47559500 132.008 6.85127 84.9102 6.85127 107.165 145.872 84.9102 145.872 -65.1794 GPRESSURE: 47559500 179.166 84.8065 156.494 -13.846 119.726 56.3703 39.0251 181.127 -28.0099 PRESSAVG: 47559500 -0.049361 18.7555 39.6589 18.7555 -19.782 9.77287 39.6589 9.77287 19.2935 GPRESSAVG: 47559500 -1.86271 17.4777 37.3278 18.021 -19.7899 10.5178 40.0404 10.1633 21.8129 TIMING: 47559500 CPU: 85975.4, 0.00981319/step Wall: 85975.4, 0.00981319/step, 6.65252 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47559500 1842.3634 10333.5849 6845.9779 95.6465 -81592.4180 644.8129 0.0000 0.0000 24214.7150 -37615.3174 307.7237 -61830.0325 -37431.5162 308.5651 57.9979 90.2940 348692.7607 -0.1793 0.0534 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 176.616 -323.14 81.1119 -323.14 -417.315 190.562 81.1119 190.562 -466.393 GPRESSURE: 47560000 140.694 -308.794 47.4166 -328.195 -376.647 156.176 -150.692 90.8802 -381.104 PRESSAVG: 47560000 75.5239 -45.6617 58.3494 -45.6617 -63.5812 44.7676 58.3494 44.7676 10.0353 GPRESSAVG: 47560000 76.5677 -46.2541 58.9604 -46.2626 -63.2887 44.2517 56.759 42.9285 9.13962 TIMING: 47560000 CPU: 85980.3, 0.00978444/step Wall: 85980.3, 0.00978444/step, 6.63167 hours remaining, 3952.000000 MB of memory 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 1888.0501 10421.6421 6863.9481 83.8102 -81358.5047 428.6635 0.0000 0.0000 24382.6737 -37289.7171 309.8582 -61672.3907 -37119.4830 308.0408 -235.6974 -205.6856 350467.7399 7.3260 7.4729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47560000 PRESSURE: 47560500 86.6073 56.5033 -124.037 56.5033 -130.857 -190.549 -124.037 -190.549 260.42 GPRESSURE: 47560500 140.316 158.046 0.197698 206.844 -125.459 -120.872 -41.3657 -331.319 323.978 PRESSAVG: 47560500 -9.33115 26.0751 3.02954 26.0751 2.5046 10.0243 3.02954 10.0243 17.5424 GPRESSAVG: 47560500 -8.55453 25.5265 1.65899 25.3303 1.86268 10.7387 4.9989 10.5725 17.2301 TIMING: 47560500 CPU: 85985.2, 0.00982148/step Wall: 85985.2, 0.00982148/step, 6.65541 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47560500 1866.4407 10396.3657 6862.2993 88.9199 -81250.8816 472.4409 0.0000 0.0000 24454.0718 -37110.3433 310.7655 -61564.4151 -36928.7759 309.6368 72.0568 112.9451 350304.1236 3.5719 3.5128 LDB: ============= START OF LOAD BALANCING ============== 85991.3 LDB: ============== END OF LOAD BALANCING =============== 85991.3 LDB: =============== DONE WITH MIGRATION ================ 85991.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85991.6 LDB: Largest compute 2515 load 0.046030 is 14.0% of average load 0.328769 LDB: Average compute 0.012483 is 3.8% of average load 0.328769 LDB: TIME 85991.6 LOAD: AVG 0.328769 MAX 0.35252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 85991.6 LOAD: AVG 0.328769 MAX 0.35252 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 85991.6 LOAD: AVG 0.328769 MAX 0.347541 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 85991.7 LDB: =============== DONE WITH MIGRATION ================ 85991.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47561000 -262.94 -258.519 -488.058 -258.519 -13.1446 -259.13 -488.058 -259.13 771.2 GPRESSURE: 47561000 -134.078 -99.9698 -538.733 -211.639 67.7446 -179.252 -338.067 -146.105 526.797 PRESSAVG: 47561000 60.7844 40.861 19.6934 40.861 -4.53487 17.062 19.6934 17.062 -17.8261 GPRESSAVG: 47561000 61.8441 40.2205 19.4281 39.7511 -4.55701 16.1766 19.8957 16.8414 -17.6253 TIMING: 47561000 CPU: 85990.1, 0.00973585/step Wall: 85990.1, 0.00973585/step, 6.59604 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47561000 1855.3266 10378.7465 6878.5740 103.6930 -81433.9646 712.9007 0.0000 0.0000 24490.0774 -37014.6464 311.2231 -61504.7238 -36835.7308 311.1230 165.0383 153.4879 349727.0045 12.8078 13.2206 PRESSURE: 47561500 89.6867 178.401 -137.707 178.401 -106.027 233.973 -137.707 233.973 -112.864 GPRESSURE: 47561500 -59.2497 292.632 25.2402 121.562 63.5697 116.313 -194.762 335.049 -66.3916 PRESSAVG: 47561500 60.0606 58.9392 59.5626 58.9392 -0.387898 28.8594 59.5626 28.8594 9.99497 GPRESSAVG: 47561500 60.612 57.9139 60.4931 59.5071 -0.492643 28.0044 60.328 28.8386 10.2509 TIMING: 47561500 CPU: 85994.9, 0.00978334/step Wall: 85994.9, 0.00978334/step, 6.62685 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47561500 1934.7359 10537.5437 6813.5847 86.5342 -81470.6862 583.1866 0.0000 0.0000 24358.7745 -37156.3266 309.5545 -61515.1011 -36980.4294 310.1544 -43.0679 -20.6906 348981.6198 23.2225 23.4568 PRESSURE: 47562000 65.8196 376.056 8.52696 376.056 -74.078 -132.424 8.52696 -132.424 158.782 GPRESSURE: 47562000 81.3561 434.67 87.4816 221.549 -0.159635 -42.551 187.001 -100.069 113.816 PRESSAVG: 47562000 14.7912 8.97523 26.0928 8.97523 -39.8868 0.0883055 26.0928 0.0883055 36.5041 GPRESSAVG: 47562000 14.8428 8.61231 26.4749 8.61103 -38.3766 -0.564374 25.947 2.40892 37.6284 TIMING: 47562000 CPU: 85999.8, 0.00969311/step Wall: 85999.8, 0.00969311/step, 6.56439 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47562000 1842.1303 10290.1067 6901.7252 89.5214 -81297.7508 507.9260 0.0000 0.0000 24296.6306 -37369.7106 308.7647 -61666.3412 -37191.3842 309.3797 50.1744 65.0042 350279.9905 3.8028 4.6982 PRESSURE: 47562500 -588.346 -35.7799 -194.249 -35.7799 -47.7083 277.353 -194.249 277.353 -50.8334 GPRESSURE: 47562500 -348.138 -68.5055 -38.7427 -141.162 -151.935 306.759 -273.501 351.154 -118.938 PRESSAVG: 47562500 19.8545 -1.77299 48.141 -1.77299 25.6408 -26.9543 48.141 -26.9543 31.4216 GPRESSAVG: 47562500 20.0977 -1.49146 48.8865 -5.5707 25.7555 -28.4614 49.5411 -26.1654 31.6597 TIMING: 47562500 CPU: 86004.7, 0.00977157/step Wall: 86004.7, 0.00977157/step, 6.61616 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47562500 1936.5305 10452.4903 6875.7825 97.8103 -81883.8060 765.7527 0.0000 0.0000 24378.4900 -37376.9498 309.8050 -61755.4398 -37206.8020 309.7133 -228.9624 -206.3366 350014.0019 25.6390 25.8376 LDB: ============= START OF LOAD BALANCING ============== 86006.9 LDB: ============== END OF LOAD BALANCING =============== 86006.9 LDB: =============== DONE WITH MIGRATION ================ 86006.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86007.3 LDB: Largest compute 91 load 0.045561 is 13.8% of average load 0.329542 LDB: Average compute 0.012439 is 3.8% of average load 0.329542 LDB: TIME 86007.3 LOAD: AVG 0.329542 MAX 0.352597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86007.3 LOAD: AVG 0.329542 MAX 0.352597 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86007.3 LOAD: AVG 0.329542 MAX 0.348823 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86007.3 LDB: =============== DONE WITH MIGRATION ================ 86007.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47563000 209.179 -42.4299 -286.191 -42.4299 -689.078 -135.15 -286.191 -135.15 -145.376 GPRESSURE: 47563000 132.773 -162.995 -15.2807 -15.8439 -632.041 -213.59 -127.33 -26.5041 -87.1619 PRESSAVG: 47563000 14.8819 21.4201 18.1275 21.4201 -23.8338 -10.4285 18.1275 -10.4285 -21.7566 GPRESSAVG: 47563000 15.339 21.1124 16.0745 25.3124 -23.0999 -9.30445 19.1194 -9.13149 -22.7341 TIMING: 47563000 CPU: 86009.6, 0.00977413/step Wall: 86009.6, 0.00977413/step, 6.61655 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47563000 1946.1172 10386.9699 6863.2982 90.2684 -81560.0751 584.4653 0.0000 0.0000 24385.3707 -37303.5853 309.8925 -61688.9560 -37119.8309 309.6218 -208.4250 -195.4764 349331.6980 -10.2362 -10.1650 PRESSURE: 47563500 -205.704 160.583 -336.185 160.583 -58.7423 -34.153 -336.185 -34.153 -437.078 GPRESSURE: 47563500 -24.0565 71.9796 -234.37 122.937 -197.517 -4.63218 -411.657 -6.55728 -412.019 PRESSAVG: 47563500 -8.08544 -9.07046 -2.65565 -9.07046 15.8778 -18.5721 -2.65565 -18.5721 23.8356 GPRESSAVG: 47563500 -7.42961 -10.8696 -4.21816 -10.0029 15.4605 -20.8249 -3.80593 -18.6797 25.4824 TIMING: 47563500 CPU: 86014.5, 0.00979683/step Wall: 86014.5, 0.00979683/step, 6.63055 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47563500 1905.4226 10620.8499 6866.9393 91.8734 -81342.2796 434.2877 0.0000 0.0000 24277.1495 -37145.7573 308.5172 -61422.9067 -36969.9377 310.3837 -233.8415 -211.1977 350320.7131 10.5427 11.1711 PRESSURE: 47564000 -153.142 -247.532 498.311 -247.532 -572.155 194.007 498.311 194.007 19.5593 GPRESSURE: 47564000 -164.601 -213.166 458.927 -287.933 -444.435 200.106 529.814 138.62 -28.3435 PRESSAVG: 47564000 39.6189 -35.4409 -0.104848 -35.4409 -61.7385 -14.4533 -0.104848 -14.4533 -25.0266 GPRESSAVG: 47564000 40.2008 -36.5287 1.10142 -34.7156 -61.4702 -14.2887 0.393375 -15.8648 -24.6688 TIMING: 47564000 CPU: 86019.4, 0.00978188/step Wall: 86019.4, 0.00978188/step, 6.61907 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47564000 1929.1272 10535.9222 6859.6610 104.1666 -81309.4525 433.3122 0.0000 0.0000 24135.6252 -37311.6382 306.7187 -61447.2634 -37142.0704 309.4454 -235.2460 -212.4597 349512.8970 -15.7154 -15.3127 LDB: ============= START OF LOAD BALANCING ============== 86022.5 LDB: ============== END OF LOAD BALANCING =============== 86022.5 LDB: =============== DONE WITH MIGRATION ================ 86022.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86022.9 LDB: Largest compute 133 load 0.044875 is 13.6% of average load 0.330955 LDB: Average compute 0.012494 is 3.8% of average load 0.330955 LDB: TIME 86022.9 LOAD: AVG 0.330955 MAX 0.353077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86022.9 LOAD: AVG 0.330955 MAX 0.353077 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86022.9 LOAD: AVG 0.330955 MAX 0.350131 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86022.9 LDB: =============== DONE WITH MIGRATION ================ 86022.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47564500 359.229 46.6681 279.254 46.6681 46.6031 -135.473 279.254 -135.473 -90.2114 GPRESSURE: 47564500 402.182 -114.418 278.175 -42.3263 40.0939 -38.5994 153.766 -129.259 -15.6586 PRESSAVG: 47564500 27.6157 3.40791 8.08798 3.40791 -53.0867 -64.6911 8.08798 -64.6911 -16.6977 GPRESSAVG: 47564500 28.0675 3.89716 7.99181 3.00739 -54.8191 -64.8015 6.45132 -67.3391 -15.4832 TIMING: 47564500 CPU: 86024.2, 0.00978056/step Wall: 86024.2, 0.00978056/step, 6.61682 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47564500 1962.5380 10432.2270 6896.1957 88.8969 -81453.7418 566.5616 0.0000 0.0000 24389.2287 -37118.0940 309.9415 -61507.3227 -36947.6242 309.6162 105.2069 142.2058 348545.1578 -14.0562 -14.0782 WRITING COORDINATES TO DCD FILE AT STEP 47565000 WRITING COORDINATES TO RESTART FILE AT STEP 47565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47565000 -217.786 -93.0304 -36.5972 -93.0304 -34.963 50.4411 -36.5972 50.4411 -360.253 GPRESSURE: 47565000 -291.559 -106.432 27.9379 -60.9832 38.9874 58.4237 -177.028 -9.25311 -289.674 PRESSAVG: 47565000 34.9554 6.13387 -19.3486 6.13387 42.4413 -47.2042 -19.3486 -47.2042 -37.9313 GPRESSAVG: 47565000 35.9982 6.63012 -18.2141 5.10125 42.0859 -48.5348 -19.3703 -47.7067 -38.2809 TIMING: 47565000 CPU: 86029.1, 0.00980087/step Wall: 86029.1, 0.00980087/step, 6.6292 hours remaining, 3952.000000 MB of memory 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 1920.1862 10669.5274 6876.1894 96.6615 -81456.6817 587.2954 0.0000 0.0000 24356.7441 -36950.0777 309.5287 -61306.8218 -36779.4174 311.0813 -204.3337 -180.7485 350237.4286 13.1551 13.2677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47565000 PRESSURE: 47565500 150.265 -171.897 -10.7383 -171.897 -86.1611 -368.005 -10.7383 -368.005 68.2577 GPRESSURE: 47565500 132.653 -41.8454 -108.589 -21.1671 -77.6448 -374.448 -234.968 -211.712 92.1574 PRESSAVG: 47565500 -46.4098 7.60084 36.6168 7.60084 29.0001 -33.9221 36.6168 -33.9221 3.40771 GPRESSAVG: 47565500 -43.7646 8.48115 37.5208 7.43244 28.4663 -36.2902 36.9688 -35.3602 4.53743 TIMING: 47565500 CPU: 86034.1, 0.00981494/step Wall: 86034.1, 0.00981494/step, 6.63736 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47565500 1900.9186 10451.5005 6815.4657 90.7708 -81444.3047 655.2988 0.0000 0.0000 24577.0525 -36953.2979 312.3284 -61530.3504 -36768.0591 311.1086 44.1204 49.0553 350105.7302 -4.6673 -3.5870 LDB: ============= START OF LOAD BALANCING ============== 86038.2 LDB: ============== END OF LOAD BALANCING =============== 86038.2 LDB: =============== DONE WITH MIGRATION ================ 86038.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86038.6 LDB: Largest compute 2503 load 0.043369 is 13.1% of average load 0.329987 LDB: Average compute 0.012463 is 3.8% of average load 0.329987 LDB: TIME 86038.6 LOAD: AVG 0.329987 MAX 0.354494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86038.6 LOAD: AVG 0.329987 MAX 0.354494 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86038.6 LOAD: AVG 0.329987 MAX 0.348619 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86038.6 LDB: =============== DONE WITH MIGRATION ================ 86038.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47566000 128.274 202.416 -17.9675 202.416 83.8998 178.325 -17.9675 178.325 45.6354 GPRESSURE: 47566000 246.78 141.873 -80.5394 114.797 -33.7447 89.7419 -101.618 124.25 76.9397 PRESSAVG: 47566000 -45.3505 -17.5087 -25.6023 -17.5087 18.4551 44.2592 -25.6023 44.2592 11.2829 GPRESSAVG: 47566000 -45.228 -16.727 -26.4841 -17.4114 20.9368 43.213 -26.2303 43.623 10.2889 TIMING: 47566000 CPU: 86039, 0.0098109/step Wall: 86039, 0.0098109/step, 6.63326 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47566000 1926.0877 10335.9362 6896.4630 104.9299 -81735.9238 941.0372 0.0000 0.0000 24302.8438 -37228.6260 308.8437 -61531.4698 -37056.6929 309.9291 85.9363 96.6582 350432.2191 -5.2042 -4.6674 PRESSURE: 47566500 229.8 110.928 224.196 110.928 -177.947 -138.393 224.196 -138.393 253.225 GPRESSURE: 47566500 204.861 89.0989 174.436 231.029 -78.2744 10.9644 314.969 21.2136 203.419 PRESSAVG: 47566500 -11.5289 12.9487 -16.7144 12.9487 -10.9599 -40.079 -16.7144 -40.079 -6.41343 GPRESSAVG: 47566500 -12.2217 11.9865 -14.168 15.1326 -10.4461 -39.2953 -17.757 -38.2958 -5.78223 TIMING: 47566500 CPU: 86043.9, 0.00981289/step Wall: 86043.9, 0.00981289/step, 6.63324 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47566500 1885.2941 10364.3327 6805.4306 93.8106 -81320.1272 677.6664 0.0000 0.0000 24271.8363 -37221.7567 308.4497 -61493.5930 -37057.1904 309.7147 101.6927 110.0018 350288.8619 -9.6341 -9.4833 PRESSURE: 47567000 -240.361 99.2903 -193.344 99.2903 411.633 35.6122 -193.344 35.6122 425.433 GPRESSURE: 47567000 -135.621 -13.1009 -186.525 152.476 458.869 -52.1656 -270.4 34.2039 347.009 PRESSAVG: 47567000 -19.5802 -12.032 -18.9164 -12.032 13.7812 -10.0724 -18.9164 -10.0724 -27.5986 GPRESSAVG: 47567000 -18.4543 -12.7757 -19.7314 -12.9228 15.7107 -10.9779 -16.4283 -11.9525 -28.4501 TIMING: 47567000 CPU: 86048.8, 0.00981965/step Wall: 86048.8, 0.00981965/step, 6.63645 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47567000 1901.3132 10343.2862 6885.5797 74.4305 -81797.3123 747.9975 0.0000 0.0000 24436.8537 -37407.8516 310.5467 -61844.7052 -37223.7639 309.7501 198.9013 223.4190 350039.7073 -11.1325 -10.3979 LDB: ============= START OF LOAD BALANCING ============== 86053.9 LDB: ============== END OF LOAD BALANCING =============== 86053.9 LDB: =============== DONE WITH MIGRATION ================ 86053.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86054.3 LDB: Largest compute 2503 load 0.045230 is 13.7% of average load 0.329459 LDB: Average compute 0.012459 is 3.8% of average load 0.329459 LDB: TIME 86054.3 LOAD: AVG 0.329459 MAX 0.359865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86054.3 LOAD: AVG 0.329459 MAX 0.359865 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86054.3 LOAD: AVG 0.329459 MAX 0.34766 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86054.3 LDB: =============== DONE WITH MIGRATION ================ 86054.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47567500 -355.756 103.103 -95.2231 103.103 -22.6075 109.189 -95.2231 109.189 -380.564 GPRESSURE: 47567500 -336.503 218.463 -30.5733 47.9425 64.093 156.028 -103.702 96.5425 -396.141 PRESSAVG: 47567500 -30.8872 15.43 -19.9023 15.43 14.7487 24.3826 -19.9023 24.3826 -3.81335 GPRESSAVG: 47567500 -30.3863 14.7322 -20.0375 15.3329 16.4842 24.5984 -21.966 25.1084 -3.35373 TIMING: 47567500 CPU: 86053.7, 0.00981433/step Wall: 86053.7, 0.00981432/step, 6.63148 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47567500 1982.5831 10408.0809 6895.1640 99.5120 -81909.2213 808.4237 0.0000 0.0000 24399.7443 -37315.7135 310.0751 -61715.4577 -37134.9967 309.3559 -252.9756 -222.8503 350024.0712 -6.6506 -5.7519 PRESSURE: 47568000 47.9112 14.6329 16.4428 14.6329 -8.53577 219.529 16.4428 219.529 -1.1671 GPRESSURE: 47568000 -57.8838 77.2772 135.377 -69.1419 95.6159 126.246 9.2712 120.198 15.2852 PRESSAVG: 47568000 -8.70396 -29.295 -51.0058 -29.295 72.1023 6.08337 -51.0058 6.08337 -14.1456 GPRESSAVG: 47568000 -9.67135 -30.0642 -50.5001 -29.0721 69.8076 5.31036 -48.1062 7.41266 -11.7201 TIMING: 47568000 CPU: 86058.6, 0.00983291/step Wall: 86058.6, 0.00983291/step, 6.64268 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47568000 1884.4143 10483.5970 6877.9729 90.5603 -81710.9625 660.4452 0.0000 0.0000 24376.4911 -37337.4817 309.7796 -61713.9728 -37157.6815 308.6937 12.7361 17.6724 351435.3845 16.4176 16.1387 PRESSURE: 47568500 -283.864 35.3934 -231.541 35.3934 -302.246 59.5986 -231.541 59.5986 -849.585 GPRESSURE: 47568500 -154.259 29.0121 -65.8161 37.5206 -343.051 33.0651 -230.54 10.0416 -863.638 PRESSAVG: 47568500 -61.8964 6.0272 20.3334 6.0272 13.9876 21.5801 20.3334 21.5801 0.536277 GPRESSAVG: 47568500 -63.6063 5.84749 20.708 6.24385 14.5732 22.4443 21.2312 21.1576 0.684672 TIMING: 47568500 CPU: 86063.5, 0.00980389/step Wall: 86063.5, 0.00980389/step, 6.62171 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47568500 1921.5345 10430.9013 6823.9176 85.4603 -81485.5865 516.0056 0.0000 0.0000 24272.8747 -37434.8925 308.4629 -61707.7672 -37262.6466 309.0139 -478.5650 -453.6492 350222.0931 -15.7908 -16.1162 LDB: ============= START OF LOAD BALANCING ============== 86069.6 LDB: ============== END OF LOAD BALANCING =============== 86069.6 LDB: =============== DONE WITH MIGRATION ================ 86069.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86070 LDB: Largest compute 2523 load 0.045282 is 13.7% of average load 0.329750 LDB: Average compute 0.012491 is 3.8% of average load 0.329750 LDB: TIME 86070 LOAD: AVG 0.32975 MAX 0.361099 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86070 LOAD: AVG 0.32975 MAX 0.361099 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86070 LOAD: AVG 0.32975 MAX 0.349023 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86070 LDB: =============== DONE WITH MIGRATION ================ 86070 Info: useSync: 1 useProxySync: 0 PRESSURE: 47569000 493.079 -135.386 76.9112 -135.386 -225.327 -64.658 76.9112 -64.658 793.717 GPRESSURE: 47569000 404.535 -170.433 26.8829 -288.023 -89.0841 -36.3281 -89.068 -183.947 795.423 PRESSAVG: 47569000 39.0304 1.22305 -17.5391 1.22305 23.0655 27.0939 -17.5391 27.0939 -16.4103 GPRESSAVG: 47569000 41.0616 0.964195 -16.3746 0.901507 21.893 27.2572 -17.8893 28.0018 -16.1532 TIMING: 47569000 CPU: 86068.4, 0.00981586/step Wall: 86068.4, 0.00981586/step, 6.62843 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47569000 1926.9260 10435.2511 6909.2946 92.1699 -81668.6567 920.0023 0.0000 0.0000 24147.7204 -37237.2923 306.8724 -61385.0127 -37069.3233 309.7638 353.8232 370.2913 349792.9506 15.2285 15.6004 PRESSURE: 47569500 164.9 -73.6721 286.813 -73.6721 219.082 -364.559 286.813 -364.559 344.16 GPRESSURE: 47569500 70.8309 -156.037 321.623 -102.907 264.93 -347.208 87.2132 -492.088 565.106 PRESSAVG: 47569500 15.037 1.16066 -2.32688 1.16066 -47.2358 -24.3096 -2.32688 -24.3096 -4.21989 GPRESSAVG: 47569500 15.809 1.76069 -3.50562 0.758032 -47.4731 -25.0356 -4.1934 -24.1565 -3.95158 TIMING: 47569500 CPU: 86073.3, 0.00982608/step Wall: 86073.3, 0.00982608/step, 6.63397 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47569500 1915.6150 10353.7674 6887.9274 74.8353 -81604.5543 789.7460 0.0000 0.0000 24224.2239 -37358.4393 307.8446 -61582.6632 -37185.1205 309.4955 242.7139 300.2890 349851.2289 -12.1395 -11.8719 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 197.568 -324.441 410.331 -324.441 310.109 -112.111 410.331 -112.111 416.091 GPRESSURE: 47570000 404.151 -503.622 401.313 -243.021 230.526 -162.076 156.406 50.7252 384.947 PRESSAVG: 47570000 22.7397 0.891154 -7.13957 0.891154 -22.3167 13.4789 -7.13957 13.4789 -7.98689 GPRESSAVG: 47570000 22.5242 1.06983 -7.42633 1.1887 -22.1201 12.8987 -6.265 11.558 -7.52341 TIMING: 47570000 CPU: 86078.2, 0.00982589/step Wall: 86078.2, 0.00982589/step, 6.63247 hours remaining, 3952.000000 MB of memory 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 1861.3043 10405.9299 6840.3741 89.2259 -81656.1272 687.3440 0.0000 0.0000 24383.5588 -37388.3903 309.8694 -61771.9491 -37207.5495 308.7919 307.9227 339.8747 349349.5247 -2.5213 -2.3731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47570000 PRESSURE: 47570500 381.806 542.798 -8.20759 542.798 555.32 58.4673 -8.20759 58.4673 467.007 GPRESSURE: 47570500 391.934 565.075 86.9859 570.179 655.798 134.335 -131.303 17.9288 445.966 PRESSAVG: 47570500 28.1254 37.0579 41.6913 37.0579 -3.19521 -10.6835 41.6913 -10.6835 9.41032 GPRESSAVG: 47570500 25.5415 36.3414 41.911 35.1635 -0.831714 -11.5761 40.748 -10.5167 9.39623 TIMING: 47570500 CPU: 86083.2, 0.0098612/step Wall: 86083.2, 0.0098612/step, 6.65494 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47570500 1916.1584 10439.6324 6906.1035 90.4176 -81689.9810 806.4425 0.0000 0.0000 24265.8028 -37265.4238 308.3730 -61531.2266 -37085.5293 309.5820 468.0443 497.8994 349776.8045 11.4469 11.3687 LDB: ============= START OF LOAD BALANCING ============== 86085.4 LDB: ============== END OF LOAD BALANCING =============== 86085.4 LDB: =============== DONE WITH MIGRATION ================ 86085.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86085.7 LDB: Largest compute 2503 load 0.042132 is 12.8% of average load 0.329531 LDB: Average compute 0.012454 is 3.8% of average load 0.329531 LDB: TIME 86085.7 LOAD: AVG 0.329531 MAX 0.35565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86085.7 LOAD: AVG 0.329531 MAX 0.35565 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86085.8 LOAD: AVG 0.329531 MAX 0.348719 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86085.8 LDB: =============== DONE WITH MIGRATION ================ 86085.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47571000 109.452 356.966 -121.792 356.966 769.099 -68.8292 -121.792 -68.8292 295.683 GPRESSURE: 47571000 122.375 227.079 -15.8001 111.955 814.244 -35.7416 -201.676 -258.61 271.728 PRESSAVG: 47571000 40.0321 44.0973 -28.8208 44.0973 -28.5585 17.4989 -28.8208 17.4989 12.3452 GPRESSAVG: 47571000 41.0133 42.6802 -28.6146 42.7261 -28.9799 17.6693 -29.6882 20.0853 11.2602 TIMING: 47571000 CPU: 86088.1, 0.00978963/step Wall: 86088.1, 0.00978963/step, 6.60528 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47571000 1879.4307 10414.3527 6904.2034 90.3056 -81999.4084 867.8232 0.0000 0.0000 24473.2123 -37370.0806 311.0088 -61843.2929 -37190.2289 309.9364 391.4114 402.7824 348805.2425 7.9396 7.7645 PRESSURE: 47571500 -18.0187 357.693 -201.61 357.693 253.67 184.699 -201.61 184.699 -78.5986 GPRESSURE: 47571500 52.3821 398.408 -20.1927 292.092 290.601 61.9304 -368.475 127.941 -140.851 PRESSAVG: 47571500 22.2911 -2.83883 -1.32554 -2.83883 -31.0675 -32.6291 -1.32554 -32.6291 -31.5531 GPRESSAVG: 47571500 23.6822 -3.5607 -0.912478 -3.97828 -31.4969 -32.6601 1.26522 -31.8944 -30.1182 TIMING: 47571500 CPU: 86092.9, 0.00977438/step Wall: 86092.9, 0.00977438/step, 6.59363 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47571500 1928.1743 10417.0614 6852.7084 93.1850 -81634.4993 840.6190 0.0000 0.0000 24392.8096 -37109.9418 309.9870 -61502.7514 -36931.4073 309.3364 52.3510 67.3773 351026.6301 -13.4432 -12.6443 PRESSURE: 47572000 -716.977 -155.798 88.6248 -155.798 -212.424 0.823123 88.6248 0.823123 330.017 GPRESSURE: 47572000 -632.59 -26.3826 57.7959 -100.749 -311.576 59.9898 -37.0339 -129.37 406.465 PRESSAVG: 47572000 5.77288 -34.6398 -35.9895 -34.6398 -18.0885 -33.2334 -35.9895 -33.2334 6.71152 GPRESSAVG: 47572000 5.12258 -35.0372 -35.35 -32.6603 -18.4932 -32.4981 -36.5598 -33.1648 7.96217 TIMING: 47572000 CPU: 86097.8, 0.00980243/step Wall: 86097.8, 0.00980243/step, 6.61119 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47572000 1896.9356 10316.1775 6862.0448 96.3894 -81037.0279 409.0832 0.0000 0.0000 24398.8150 -37057.5825 310.0633 -61456.3975 -36872.9070 310.0934 -199.7948 -179.2338 351875.5865 -1.8680 -1.8028 LDB: ============= START OF LOAD BALANCING ============== 86101 LDB: ============== END OF LOAD BALANCING =============== 86101 LDB: =============== DONE WITH MIGRATION ================ 86101 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86101.4 LDB: Largest compute 132 load 0.043832 is 13.3% of average load 0.328477 LDB: Average compute 0.012394 is 3.8% of average load 0.328477 LDB: TIME 86101.4 LOAD: AVG 0.328477 MAX 0.351239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86101.4 LOAD: AVG 0.328477 MAX 0.351239 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86101.4 LOAD: AVG 0.328477 MAX 0.348011 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86101.4 LDB: =============== DONE WITH MIGRATION ================ 86101.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47572500 316.376 0.170277 -47.073 0.170277 -478.852 47.0435 -47.073 47.0435 -147.895 GPRESSURE: 47572500 209.117 103.628 -144.497 37.4945 -334.818 79.0233 -14.6182 129.556 -111.462 PRESSAVG: 47572500 1.5687 -22.6025 -5.41248 -22.6025 -6.75457 -24.1539 -5.41248 -24.1539 8.4366 GPRESSAVG: 47572500 1.82419 -22.4658 -5.21087 -23.8438 -4.92345 -22.5195 -3.39673 -24.9583 8.00551 TIMING: 47572500 CPU: 86102.7, 0.00978868/step Wall: 86102.7, 0.00978868/step, 6.60056 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47572500 1957.1533 10353.9436 6879.9775 92.0373 -81656.0401 825.8163 0.0000 0.0000 24341.4289 -37205.6833 309.3340 -61547.1122 -37016.3594 310.1721 -103.4572 -79.0543 351685.4292 1.0836 1.6354 PRESSURE: 47573000 558.803 121.385 71.5019 121.385 -90.9662 -41.9171 71.5019 -41.9171 14.6159 GPRESSURE: 47573000 572.402 201.329 114.061 54.4889 -187.366 -24.0926 214.553 -67.8503 154.609 PRESSAVG: 47573000 74.9599 25.7487 38.5805 25.7487 -36.8263 -0.111577 38.5805 -0.111577 12.5802 GPRESSAVG: 47573000 76.5612 27.0239 39.5764 25.1524 -37.9092 -1.09618 40.4437 -1.16173 13.1418 TIMING: 47573000 CPU: 86107.6, 0.00978674/step Wall: 86107.6, 0.00978674/step, 6.5979 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47573000 1913.8456 10428.0293 6894.7967 87.6297 -81635.1975 810.4475 0.0000 0.0000 24432.3735 -37068.0751 310.4898 -61500.4486 -36894.5638 309.7868 160.8175 179.8814 350676.4337 16.9046 17.2646 PRESSURE: 47573500 -508.045 -67.8942 -137.945 -67.8942 -109.614 180.25 -137.945 180.25 156.896 GPRESSURE: 47573500 -420.237 -6.27975 -237.514 197.195 -29.3844 134.069 -265.606 217.119 44.9155 PRESSAVG: 47573500 -13.6298 -57.7233 -10.2337 -57.7233 -45.1149 -93.7403 -10.2337 -93.7403 15.6986 GPRESSAVG: 47573500 -13.03 -58.7404 -10.9102 -58.4884 -45.2236 -94.0599 -9.03212 -91.8537 15.4851 TIMING: 47573500 CPU: 86112.5, 0.00970436/step Wall: 86112.5, 0.00970436/step, 6.54101 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47573500 1857.6309 10492.9316 6908.7099 85.5473 -81472.8684 669.3467 0.0000 0.0000 24245.5751 -37213.1269 308.1159 -61458.7020 -37030.4035 309.7900 -153.5875 -134.9020 351601.9262 -14.3487 -14.2562 LDB: ============= START OF LOAD BALANCING ============== 86116.6 LDB: ============== END OF LOAD BALANCING =============== 86116.6 LDB: =============== DONE WITH MIGRATION ================ 86116.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86117 LDB: Largest compute 98 load 0.044415 is 13.5% of average load 0.330098 LDB: Average compute 0.012436 is 3.8% of average load 0.330098 LDB: TIME 86117 LOAD: AVG 0.330098 MAX 0.350683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86117 LOAD: AVG 0.330098 MAX 0.350683 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86117 LOAD: AVG 0.330098 MAX 0.347212 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86117 LDB: =============== DONE WITH MIGRATION ================ 86117 Info: useSync: 1 useProxySync: 0 PRESSURE: 47574000 -177.231 -226.951 -34.2841 -226.951 130.793 34.5957 -34.2841 34.5957 -163.965 GPRESSURE: 47574000 -149.388 -26.6022 36.7162 -249.271 126.432 -171.409 -53.4754 -165.806 -154.318 PRESSAVG: 47574000 -120.493 -43.3221 43.3228 -43.3221 11.2299 -8.94187 43.3228 -8.94187 -24.3344 GPRESSAVG: 47574000 -120.356 -42.6546 45.3486 -44.8886 11.6764 -9.49403 41.8505 -10.1599 -25.4921 TIMING: 47574000 CPU: 86117.3, 0.00971786/step Wall: 86117.3, 0.00971786/step, 6.54876 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47574000 1880.8320 10431.5227 6865.2378 97.4419 -81689.9728 876.8022 0.0000 0.0000 24328.2444 -37209.8919 309.1665 -61538.1363 -37040.8892 309.4983 -70.1340 -59.0915 350903.1096 -44.5326 -44.7240 PRESSURE: 47574500 749.951 257.257 367.02 257.257 -334.035 -550.969 367.02 -550.969 124.461 GPRESSURE: 47574500 812.317 315.705 274.513 115.26 -327.622 -311.369 308.791 -505.627 122.463 PRESSAVG: 47574500 31.3997 -37.6469 43.735 -37.6469 -19.3939 22.5336 43.735 22.5336 32.5094 GPRESSAVG: 47574500 31.1298 -39.216 42.3303 -35.8341 -19.6195 21.8239 43.9085 23.3354 34.0271 TIMING: 47574500 CPU: 86122.2, 0.00972156/step Wall: 86122.2, 0.00972156/step, 6.5499 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47574500 1899.5270 10491.7096 6875.3585 94.8580 -81561.5336 782.4570 0.0000 0.0000 24457.2227 -36960.4009 310.8056 -61417.6236 -36771.8520 310.5568 180.1256 202.3860 350547.8992 14.8384 15.1792 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 -390.633 361.51 -284.597 361.51 -63.0535 277.857 -284.597 277.857 -579.377 GPRESSURE: 47575000 -354.631 225.128 -257.956 437.05 -46.7822 91.4424 -475.772 284.413 -564.775 PRESSAVG: 47575000 40.6125 -52.4506 -26.1877 -52.4506 -59.4197 7.36333 -26.1877 7.36333 0.712915 GPRESSAVG: 47575000 39.748 -52.8426 -26.8263 -55.1244 -59.8555 6.68518 -24.8589 7.7321 -1.02178 TIMING: 47575000 CPU: 86127.1, 0.00986971/step Wall: 86127.1, 0.00986971/step, 6.64835 hours remaining, 3952.000000 MB of memory 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 1869.6061 10411.0986 6908.4706 92.9029 -81483.4180 473.7144 0.0000 0.0000 24401.4686 -37326.1569 310.0970 -61727.6254 -37146.1218 309.7560 -344.3546 -322.0625 350373.4195 -6.0314 -7.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47575000 LDB: ============= START OF LOAD BALANCING ============== 86132.4 LDB: ============== END OF LOAD BALANCING =============== 86132.4 LDB: =============== DONE WITH MIGRATION ================ 86132.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86132.8 LDB: Largest compute 2514 load 0.042735 is 12.9% of average load 0.331152 LDB: Average compute 0.012471 is 3.8% of average load 0.331152 LDB: TIME 86132.8 LOAD: AVG 0.331152 MAX 0.360915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86132.8 LOAD: AVG 0.331152 MAX 0.360915 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86132.8 LOAD: AVG 0.331152 MAX 0.350395 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86132.8 LDB: =============== DONE WITH MIGRATION ================ 86132.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47575500 603.105 -67.0006 -92.6588 -67.0006 588.8 98.4463 -92.6588 98.4463 494.663 GPRESSURE: 47575500 595.287 -190.2 -89.4649 153.177 704.266 162.049 -3.88379 51.3269 461.188 PRESSAVG: 47575500 -24.5833 -51.9373 61.7378 -51.9373 -32.6042 -51.3395 61.7378 -51.3395 21.0631 GPRESSAVG: 47575500 -25.0023 -51.1036 61.0164 -50.115 -32.2161 -50.1818 58.8534 -52.4372 20.7693 TIMING: 47575500 CPU: 86132.1, 0.00998652/step Wall: 86132.1, 0.00998652/step, 6.72564 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47575500 1889.7709 10411.0335 6878.2427 91.6273 -81863.1457 955.6555 0.0000 0.0000 24256.6016 -37380.2142 308.2560 -61636.8158 -37209.9390 308.9825 562.1893 586.9135 349069.4935 -12.0415 -12.1497 PRESSURE: 47576000 4.1766 12.4844 92.1659 12.4844 -715.559 -85.7138 92.1659 -85.7138 105.322 GPRESSURE: 47576000 -71.2186 99.7359 117.024 85.4087 -542.137 23.5195 60.9537 -2.72374 110.682 PRESSAVG: 47576000 37.7194 -3.78089 24.6742 -3.78089 4.16434 -16.8526 24.6742 -16.8526 8.72181 GPRESSAVG: 47576000 38.8654 -5.19099 24.2672 -3.55989 3.59481 -16.8326 23.7202 -16.0719 10.3786 TIMING: 47576000 CPU: 86137, 0.00972401/step Wall: 86137, 0.00972401/step, 6.5475 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47576000 1904.1432 10497.4993 6906.2314 89.9380 -82174.4744 867.1608 0.0000 0.0000 24326.9408 -37582.5610 309.1499 -61909.5018 -37405.5201 307.9390 -202.0202 -167.5577 349902.2481 16.8685 17.6130 PRESSURE: 47576500 253.08 101.687 342.174 101.687 -9.38611 -40.0189 342.174 -40.0189 113.104 GPRESSURE: 47576500 240.383 60.412 287.607 -53.9763 90.3391 -41.7041 450.349 141.215 106.956 PRESSAVG: 47576500 39.3539 -21.33 32.1028 -21.33 -31.5949 36.3095 32.1028 36.3095 -1.81338 GPRESSAVG: 47576500 40.4312 -20.2523 31.8702 -20.9551 -32.8298 38.362 32.547 36.427 -1.10685 TIMING: 47576500 CPU: 86141.9, 0.0097144/step Wall: 86141.9, 0.0097144/step, 6.53968 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47576500 1935.6569 10420.5776 6889.5382 91.9224 -81729.6326 755.7519 0.0000 0.0000 24180.4600 -37455.7256 307.2884 -61636.1856 -37287.1055 308.4092 118.9329 145.8927 350490.0285 1.9819 2.1648 LDB: ============= START OF LOAD BALANCING ============== 86148 LDB: ============== END OF LOAD BALANCING =============== 86148 LDB: =============== DONE WITH MIGRATION ================ 86148 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86148.3 LDB: Largest compute 132 load 0.044881 is 13.6% of average load 0.330158 LDB: Average compute 0.012438 is 3.8% of average load 0.330158 LDB: TIME 86148.3 LOAD: AVG 0.330158 MAX 0.353089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86148.4 LOAD: AVG 0.330158 MAX 0.353089 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86148.4 LOAD: AVG 0.330158 MAX 0.349477 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86148.4 LDB: =============== DONE WITH MIGRATION ================ 86148.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47577000 -140.298 144.983 213.867 144.983 82.4807 60.3458 213.867 60.3458 97.9216 GPRESSURE: 47577000 -241.922 99.0141 208.153 204.718 230.039 175.466 159.188 239.919 152.354 PRESSAVG: 47577000 -0.0443793 48.5495 -10.5167 48.5495 24.1203 -5.64677 -10.5167 -5.64677 -2.90894 GPRESSAVG: 47577000 -1.37136 47.5311 -11.5929 48.0801 23.6166 -5.99356 -12.1674 -4.57266 -2.87166 TIMING: 47577000 CPU: 86146.8, 0.00980507/step Wall: 86146.8, 0.00980507/step, 6.59936 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47577000 1888.2733 10420.4811 6895.9116 85.7994 -81450.2789 537.6494 0.0000 0.0000 24456.1395 -37166.0247 310.7918 -61622.1642 -36985.0670 309.6816 13.3682 46.8237 351687.4295 7.0557 6.4579 PRESSURE: 47577500 -225.892 58.5656 -433.244 58.5656 -114.205 -246.386 -433.244 -246.386 341.016 GPRESSURE: 47577500 -206.123 42.4655 -460.794 9.45087 48.5558 -301.648 -278.798 -207.232 300.464 PRESSAVG: 47577500 -33.9458 9.3296 -14.7837 9.3296 -25.7591 5.65442 -14.7837 5.65442 14.9942 GPRESSAVG: 47577500 -34.6267 9.59138 -15.852 9.27222 -25.1031 5.73876 -12.0219 4.7219 13.8333 TIMING: 47577500 CPU: 86151.6, 0.00977469/step Wall: 86151.6, 0.00977469/step, 6.57755 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47577500 1932.0417 10427.2038 6895.5841 79.6906 -81518.7247 698.7041 0.0000 0.0000 24511.5862 -36973.9141 311.4964 -61485.5003 -36791.5823 310.6910 0.3064 47.6325 351113.1019 -14.9036 -15.2988 PRESSURE: 47578000 -93.1896 206.541 136.262 206.541 335.68 -49.0631 136.262 -49.0631 1100.41 GPRESSURE: 47578000 -100.624 180.847 205.736 161.048 325.503 -145.751 205.018 28.6282 1142.23 PRESSAVG: 47578000 12.9552 51.569 -76.6466 51.569 -34.7656 -20.3691 -76.6466 -20.3691 -8.68612 GPRESSAVG: 47578000 15.4904 52.766 -78.2719 50.5919 -34.1287 -20.5218 -75.0562 -17.5063 -8.51778 TIMING: 47578000 CPU: 86156.5, 0.00973138/step Wall: 86156.5, 0.00973138/step, 6.54705 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47578000 1929.4057 10498.6413 6897.4847 93.0206 -81667.7766 749.5412 0.0000 0.0000 24430.1738 -37069.5093 310.4618 -61499.6831 -36897.6682 311.0855 447.6344 455.7026 350585.9505 -10.1655 -9.0520 PRESSURE: 47578500 353.174 -115.662 11.4525 -115.662 14.8921 -40.6861 11.4525 -40.6861 606.637 GPRESSURE: 47578500 295.606 -12.2857 63.9942 -111.385 12.7198 -112.545 -139.918 192.797 698.472 PRESSAVG: 47578500 -20.1274 19.3969 -11.8616 19.3969 41.854 45.3729 -11.8616 45.3729 32.2126 GPRESSAVG: 47578500 -20.5124 19.6957 -10.4846 18.585 42.0283 44.4844 -15.3251 43.1709 32.7359 TIMING: 47578500 CPU: 86161.4, 0.00976163/step Wall: 86161.4, 0.00976163/step, 6.56605 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47578500 1915.9062 10457.7124 6948.7667 88.0946 -81581.7212 739.7379 0.0000 0.0000 24317.8816 -37113.6219 309.0348 -61431.5035 -36946.1152 310.1868 324.9010 335.5995 349093.5276 17.9797 18.0839 LDB: ============= START OF LOAD BALANCING ============== 86163.6 LDB: ============== END OF LOAD BALANCING =============== 86163.6 LDB: =============== DONE WITH MIGRATION ================ 86163.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86164 LDB: Largest compute 2528 load 0.044285 is 13.4% of average load 0.329914 LDB: Average compute 0.012491 is 3.8% of average load 0.329914 LDB: TIME 86164 LOAD: AVG 0.329914 MAX 0.354474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86164 LOAD: AVG 0.329914 MAX 0.354474 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86164 LOAD: AVG 0.329914 MAX 0.349454 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86164 LDB: =============== DONE WITH MIGRATION ================ 86164 Info: useSync: 1 useProxySync: 0 PRESSURE: 47579000 -114.17 0.0704049 35.6751 0.0704049 35.3192 -83.9639 35.6751 -83.9639 -300.593 GPRESSURE: 47579000 -218.595 9.00277 8.48483 -60.0144 200.047 50.6911 -90.4886 72.6944 -325.402 PRESSAVG: 47579000 8.92629 -39.7443 30.5742 -39.7443 -6.07818 23.5088 30.5742 23.5088 56.3684 GPRESSAVG: 47579000 9.01388 -39.1353 27.692 -38.6802 -4.34599 23.7821 31.3164 21.671 56.3321 TIMING: 47579000 CPU: 86166.3, 0.00975567/step Wall: 86166.3, 0.00975567/step, 6.56069 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47579000 1962.5582 10513.7528 6905.3578 101.1314 -81509.6809 629.8317 0.0000 0.0000 24318.5021 -37078.5470 309.0427 -61397.0490 -36907.1861 310.2032 -126.4811 -114.6503 350023.0885 19.7388 20.3333 PRESSURE: 47579500 528.922 256.32 -104.408 256.32 322.189 161.134 -104.408 161.134 92.0259 GPRESSURE: 47579500 571.169 310.491 -3.45368 147.692 475.509 138.892 6.11977 185.697 -65.4613 PRESSAVG: 47579500 84.4621 -17.7969 28.9927 -17.7969 -90.9291 -7.56834 28.9927 -7.56834 3.06839 GPRESSAVG: 47579500 83.8146 -20.6861 28.6909 -19.9399 -91.9294 -8.79459 28.6317 -6.54398 2.51452 TIMING: 47579500 CPU: 86171.1, 0.00975944/step Wall: 86171.1, 0.00975944/step, 6.56187 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47579500 1886.2643 10519.8388 6867.6537 88.6535 -81646.0431 729.0819 0.0000 0.0000 24501.4576 -37053.0933 311.3677 -61554.5509 -36879.1397 310.0796 314.3790 327.0724 350546.8282 -1.1329 -1.8668 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 356.211 -155.773 21.4347 -155.773 86.5686 60.9007 21.4347 60.9007 142.396 GPRESSURE: 47580000 328.396 49.4993 83.5515 13.0448 72.5394 59.214 43.0289 93.4707 188.858 PRESSAVG: 47580000 66.4565 -21.4308 20.9224 -21.4308 -3.0251 70.4347 20.9224 70.4347 -17.2068 GPRESSAVG: 47580000 67.4841 -21.0566 18.7055 -20.9966 -4.21605 71.33 20.8044 69.6243 -18.5909 TIMING: 47580000 CPU: 86176, 0.00972873/step Wall: 86176, 0.00972873/step, 6.53987 hours remaining, 3952.000000 MB of memory 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 1920.7953 10614.9873 6867.4603 90.9762 -81433.2186 531.3575 0.0000 0.0000 24289.2195 -37118.4227 308.6706 -61407.6421 -36938.1979 311.2546 195.0584 196.5977 351166.0907 15.4082 14.8924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47580000 LDB: ============= START OF LOAD BALANCING ============== 86179.2 LDB: ============== END OF LOAD BALANCING =============== 86179.2 LDB: =============== DONE WITH MIGRATION ================ 86179.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86179.6 LDB: Largest compute 132 load 0.044621 is 13.5% of average load 0.330824 LDB: Average compute 0.012483 is 3.8% of average load 0.330824 LDB: TIME 86179.6 LOAD: AVG 0.330824 MAX 0.352786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86179.6 LOAD: AVG 0.330824 MAX 0.352786 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86179.6 LOAD: AVG 0.330824 MAX 0.350262 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86179.6 LDB: =============== DONE WITH MIGRATION ================ 86179.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47580500 -73.3375 157.353 23.3904 157.353 86.1477 338.783 23.3904 338.783 -384.02 GPRESSURE: 47580500 -52.9551 95.0336 12.1495 -16.4295 138.19 292.017 21.0848 154.898 -411.667 PRESSAVG: 47580500 1.27501 22.9303 42.689 22.9303 -0.0320521 -16.3924 42.689 -16.3924 -21.5159 GPRESSAVG: 47580500 -0.108197 25.8412 45.8144 20.2529 2.88618 -16.7845 42.9409 -16.9401 -19.8094 TIMING: 47580500 CPU: 86180.9, 0.00974816/step Wall: 86180.9, 0.00974816/step, 6.55158 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47580500 1910.7000 10338.4378 6950.2349 98.7763 -81706.2881 873.3569 0.0000 0.0000 24320.7241 -37214.0581 309.0709 -61534.7822 -37034.9677 309.9507 -123.7365 -108.8108 350337.8871 -6.7576 -5.6771 PRESSURE: 47581000 75.2828 199.385 68.14 199.385 86.5007 -98.1295 68.14 -98.1295 -446.34 GPRESSURE: 47581000 26.3436 231.211 2.04421 61.9726 125.6 -63.1635 -55.6788 -250.53 -435.93 PRESSAVG: 47581000 -42.5662 -9.77339 -7.42752 -9.77339 52.5915 -27.3546 -7.42752 -27.3546 -3.9131 GPRESSAVG: 47581000 -42.1281 -9.61434 -8.67266 -9.18139 53.1996 -26.8677 -7.31964 -26.2181 -2.82446 TIMING: 47581000 CPU: 86185.7, 0.00971278/step Wall: 86185.7, 0.00971279/step, 6.52645 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47581000 1966.2859 10335.0339 6932.8216 89.1716 -81799.6826 799.9298 0.0000 0.0000 24594.7207 -37081.7191 312.5529 -61676.4398 -36899.3966 309.9164 -94.8523 -94.6621 351613.4931 2.0374 2.7490 PRESSURE: 47581500 270.512 -90.2987 -46.4539 -90.2987 -277.277 -180.479 -46.4539 -180.479 -333.679 GPRESSURE: 47581500 286.645 -37.8097 -93.894 -207.124 -122.024 -258.119 -29.0721 -247.238 -435.748 PRESSAVG: 47581500 -14.8096 20.0612 64.3929 20.0612 -10.1676 57.1138 64.3929 57.1138 -4.04485 GPRESSAVG: 47581500 -15.3572 20.198 66.0808 20.6961 -9.32265 58.5264 65.5448 54.8695 -5.9167 TIMING: 47581500 CPU: 86190.6, 0.00977001/step Wall: 86190.6, 0.00977001/step, 6.56355 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47581500 1861.1188 10427.1676 6887.4473 110.3467 -81487.5172 648.2433 0.0000 0.0000 24597.2611 -36955.9323 312.5852 -61553.1934 -36773.9879 310.4278 -113.4815 -90.3756 350656.8218 -9.6740 -10.1988 LDB: ============= START OF LOAD BALANCING ============== 86194.8 LDB: ============== END OF LOAD BALANCING =============== 86194.8 LDB: =============== DONE WITH MIGRATION ================ 86194.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86195.2 LDB: Largest compute 132 load 0.046508 is 14.1% of average load 0.330345 LDB: Average compute 0.012436 is 3.8% of average load 0.330345 LDB: TIME 86195.2 LOAD: AVG 0.330345 MAX 0.359391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86195.2 LOAD: AVG 0.330345 MAX 0.359391 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86195.2 LOAD: AVG 0.330345 MAX 0.349211 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86195.2 LDB: =============== DONE WITH MIGRATION ================ 86195.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47582000 -26.5419 -179.088 193.248 -179.088 329.727 15.4738 193.248 15.4738 82.5365 GPRESSURE: 47582000 -17.0863 -30.9985 174.463 -290 389.028 2.45256 249.398 79.8443 45.3596 PRESSAVG: 47582000 -67.8245 39.3449 8.20659 39.3449 59.8413 32.3794 8.20659 32.3794 21.5153 GPRESSAVG: 47582000 -68.4221 39.4164 7.8507 39.4316 58.9549 32.0584 8.0863 32.0552 21.3391 TIMING: 47582000 CPU: 86195.5, 0.00976288/step Wall: 86195.5, 0.00976288/step, 6.5574 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47582000 1939.2273 10538.2728 6903.6306 90.1286 -81578.4356 626.2556 0.0000 0.0000 24605.7227 -36875.1980 312.6927 -61480.9207 -36701.1087 310.8640 128.5737 139.1003 350295.5109 4.5107 3.9573 PRESSURE: 47582500 608.528 -143.39 256.928 -143.39 628.583 -403.319 256.928 -403.319 914.07 GPRESSURE: 47582500 643.72 36.9154 4.45442 -235.713 635.481 -329.815 199.418 -253.164 922.051 PRESSAVG: 47582500 15.7509 -7.33095 6.32442 -7.33095 14.0651 -5.34232 6.32442 -5.34232 -3.50946 GPRESSAVG: 47582500 14.1068 -7.1525 5.09187 -8.35169 13.456 -7.3889 6.80017 -2.66886 -3.41255 TIMING: 47582500 CPU: 86200.4, 0.00981048/step Wall: 86200.4, 0.00981047/step, 6.58801 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47582500 1937.3366 10552.6419 6892.7465 79.1309 -81738.9829 890.7139 0.0000 0.0000 24251.8013 -37134.6119 308.1950 -61386.4132 -36951.6331 310.9160 717.0603 733.7506 349186.2010 8.7688 8.0501 PRESSURE: 47583000 -97.1058 -65.5099 -14.0779 -65.5099 -215.912 -269.552 -14.0779 -269.552 289.433 GPRESSURE: 47583000 -47.0561 -59.3407 -100.361 -168.015 -110.923 -387.625 24.3863 -327.78 211.768 PRESSAVG: 47583000 38.9869 22.1283 23.8714 22.1283 -35.5575 -21.2173 23.8714 -21.2173 -30.701 GPRESSAVG: 47583000 39.2029 20.6088 22.9492 23.9614 -35.1987 -20.2988 22.0002 -20.1178 -29.683 TIMING: 47583000 CPU: 86205.3, 0.00974421/step Wall: 86205.3, 0.00974421/step, 6.54216 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47583000 1939.7401 10338.0634 6873.9767 89.5888 -81687.4689 694.5157 0.0000 0.0000 24670.0015 -37081.5827 313.5096 -61751.5842 -36896.9316 310.4560 -7.8616 17.9295 349051.2927 -9.0905 -8.5596 LDB: ============= START OF LOAD BALANCING ============== 86210.4 LDB: ============== END OF LOAD BALANCING =============== 86210.4 LDB: =============== DONE WITH MIGRATION ================ 86210.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86210.8 LDB: Largest compute 2613 load 0.045164 is 13.7% of average load 0.329909 LDB: Average compute 0.012440 is 3.8% of average load 0.329909 LDB: TIME 86210.8 LOAD: AVG 0.329909 MAX 0.355914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86210.8 LOAD: AVG 0.329909 MAX 0.355914 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86210.8 LOAD: AVG 0.329909 MAX 0.349392 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86210.8 LDB: =============== DONE WITH MIGRATION ================ 86210.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47583500 -241.195 252.893 187.266 252.893 173.999 -284.099 187.266 -284.099 414.894 GPRESSURE: 47583500 -77.795 312.564 24.0371 249.138 173.543 -359.238 79.3233 -154.819 296.884 PRESSAVG: 47583500 49.5467 8.10714 34.0158 8.10714 16.9186 50.7411 34.0158 50.7411 -13.3464 GPRESSAVG: 47583500 49.4198 9.44335 33.3326 6.94861 16.4449 50.5462 35.246 49.2292 -11.9518 TIMING: 47583500 CPU: 86210.2, 0.00977686/step Wall: 86210.2, 0.00977686/step, 6.56272 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47583500 1886.2721 10490.6008 6897.8459 94.8095 -81570.9686 696.1513 0.0000 0.0000 24465.6754 -37039.6134 310.9130 -61505.2888 -36859.7137 310.5348 115.8992 130.8774 349810.3241 17.7063 17.9710 PRESSURE: 47584000 82.5611 -420.225 -143.454 -420.225 255.223 242.796 -143.454 242.796 -107.33 GPRESSURE: 47584000 82.5038 -412.573 -153.8 -390.523 110.234 268.119 -168.853 202.531 48.9844 PRESSAVG: 47584000 98.6943 55.8356 -25.2724 55.8356 -56.8533 71.2293 -25.2724 71.2293 7.55003 GPRESSAVG: 47584000 100.454 52.9749 -26.1467 54.6506 -56.7181 72.0403 -23.859 70.4754 8.53106 TIMING: 47584000 CPU: 86215.1, 0.0097868/step Wall: 86215.1, 0.0097868/step, 6.56803 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47584000 1920.7130 10375.2675 6920.1116 82.9308 -81946.2556 893.8809 0.0000 0.0000 24486.9395 -37266.4124 311.1832 -61753.3519 -37089.6064 310.2656 76.8182 80.5739 350624.0057 16.4637 17.4224 PRESSURE: 47584500 -287.177 -205.95 227.724 -205.95 -710.3 359.491 227.724 359.491 526.734 GPRESSURE: 47584500 -96.6461 -213.152 284.431 -250.215 -579.895 353.504 144.347 427.602 370.21 PRESSAVG: 47584500 57.1298 -17.0504 4.40534 -17.0504 -25.8008 5.69269 4.40534 5.69269 1.40604 GPRESSAVG: 47584500 55.4499 -17.7048 5.11317 -17.4585 -25.8137 5.20713 2.95586 5.37753 0.343746 TIMING: 47584500 CPU: 86220, 0.0097746/step Wall: 86220, 0.0097746/step, 6.55849 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47584500 1974.1381 10355.3002 6862.1126 92.1767 -81480.6134 605.9336 0.0000 0.0000 24552.5056 -37038.4465 312.0164 -61590.9522 -36847.9598 310.5843 -156.9144 -102.1104 350571.2196 10.9117 9.9933 LDB: ============= START OF LOAD BALANCING ============== 86226 LDB: ============== END OF LOAD BALANCING =============== 86226 LDB: =============== DONE WITH MIGRATION ================ 86226 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86226.4 LDB: Largest compute 2465 load 0.042486 is 12.9% of average load 0.329408 LDB: Average compute 0.012428 is 3.8% of average load 0.329408 LDB: TIME 86226.4 LOAD: AVG 0.329408 MAX 0.355869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86226.4 LOAD: AVG 0.329408 MAX 0.355869 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86226.4 LOAD: AVG 0.329408 MAX 0.348368 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86226.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86226.4 WRITING COORDINATES TO DCD FILE AT STEP 47585000 WRITING COORDINATES TO RESTART FILE AT STEP 47585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47585000 -363.236 -252.073 59.0173 -252.073 -588.996 -237.058 59.0173 -237.058 -477.38 GPRESSURE: 47585000 -345.719 -309.866 41.5893 -221.145 -610.898 -206.862 74.799 -291.865 -416.163 PRESSAVG: 47585000 47.9996 0.330383 2.78698 0.330383 -52.6953 14.3356 2.78698 14.3356 0.0708036 GPRESSAVG: 47585000 50.5124 0.112864 2.05193 -0.58128 -53.7137 13.4875 2.9737 12.8223 1.7963 TIMING: 47585000 CPU: 86224.8, 0.00978497/step Wall: 86224.8, 0.00978497/step, 6.56408 hours remaining, 3952.000000 MB of memory 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 1974.8924 10529.5167 6895.8684 86.2164 -81437.2793 446.6550 0.0000 0.0000 24390.4570 -37113.6734 309.9571 -61504.1304 -36923.0128 311.1346 -476.5370 -457.5934 350645.3884 -1.5416 -0.4683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47585000 PRESSURE: 47585500 110.456 53.4696 265.053 53.4696 212.345 -132.508 265.053 -132.508 190.192 GPRESSURE: 47585500 79.5259 -9.89552 179.823 -81.417 490.129 -126.906 308.626 66.9957 6.78613 PRESSAVG: 47585500 19.5367 17.1635 34.8134 17.1635 -61.6705 22.2888 34.8134 22.2888 21.0184 GPRESSAVG: 47585500 21.8499 15.2697 32.9229 17.6717 -60.041 23.4527 35.7146 21.2161 19.3504 TIMING: 47585500 CPU: 86229.7, 0.00974866/step Wall: 86229.7, 0.00974865/step, 6.53837 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47585500 1905.7182 10447.4297 6877.1005 101.1225 -81429.4119 687.5705 0.0000 0.0000 24526.5213 -36883.9492 311.6862 -61410.4704 -36697.4082 310.4089 170.9976 192.1469 349512.5672 -7.0385 -6.2802 PRESSURE: 47586000 -426.253 44.6186 218.594 44.6186 -195.085 -217.501 218.594 -217.501 119.557 GPRESSURE: 47586000 -240.419 -58.2179 192.454 191.923 -259.662 -334.639 124.442 -179.74 59.7463 PRESSAVG: 47586000 48.528 2.27748 46.5429 2.27748 -37.431 -41.6318 46.5429 -41.6318 -16.8206 GPRESSAVG: 47586000 49.2201 4.60093 47.925 4.34858 -36.3293 -42.7546 45.7613 -40.1343 -16.8689 TIMING: 47586000 CPU: 86234.6, 0.00973681/step Wall: 86234.6, 0.00973681/step, 6.52907 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47586000 1861.2270 10583.2358 6926.4824 83.2430 -81322.0648 358.1487 0.0000 0.0000 24672.0460 -36837.6818 313.5356 -61509.7278 -36653.0629 312.5660 -167.2603 -146.7781 349011.8296 -1.9079 -1.3260 PRESSURE: 47586500 -35.2594 193.22 -173.274 193.22 379.699 -181.019 -173.274 -181.019 -65.3583 GPRESSURE: 47586500 29.7439 214.947 -214.8 159.873 416.135 -62.2756 -301.287 -339.573 -113.439 PRESSAVG: 47586500 -10.1441 43.6956 -5.34422 43.6956 -46.3457 46.7845 -5.34422 46.7845 -1.56556 GPRESSAVG: 47586500 -8.60059 44.7871 -5.4465 43.7242 -45.4478 45.2953 -4.5656 47.8966 -0.59964 TIMING: 47586500 CPU: 86239.5, 0.00971807/step Wall: 86239.5, 0.00971807/step, 6.51516 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47586500 1973.2150 10555.3895 6908.5418 84.0858 -81583.7714 781.5853 0.0000 0.0000 24534.3835 -36746.5706 311.7861 -61280.9541 -36567.3525 311.4917 93.0270 110.8132 351674.6706 -19.3518 -18.2160 LDB: ============= START OF LOAD BALANCING ============== 86241.6 LDB: ============== END OF LOAD BALANCING =============== 86241.6 LDB: =============== DONE WITH MIGRATION ================ 86241.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86242 LDB: Largest compute 2615 load 0.042826 is 13.0% of average load 0.329255 LDB: Average compute 0.012420 is 3.8% of average load 0.329255 LDB: TIME 86242 LOAD: AVG 0.329255 MAX 0.351864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86242 LOAD: AVG 0.329255 MAX 0.351864 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86242 LOAD: AVG 0.329255 MAX 0.34884 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86242 LDB: =============== DONE WITH MIGRATION ================ 86242 Info: useSync: 1 useProxySync: 0 PRESSURE: 47587000 -60.9667 28.9241 -292.246 28.9241 -264.167 -148.869 -292.246 -148.869 -296.187 GPRESSURE: 47587000 -69.4547 24.6528 -321.82 -4.01384 -233.443 30.499 42.7891 -79.1336 -216.18 PRESSAVG: 47587000 50.6751 -8.69118 11.1602 -8.69118 -71.9604 26.0985 11.1602 26.0985 1.82944 GPRESSAVG: 47587000 49.8624 -9.02566 10.6338 -8.84378 -71.9976 26.8002 11.4449 26.0509 1.89412 TIMING: 47587000 CPU: 86244.3, 0.00978481/step Wall: 86244.3, 0.00978481/step, 6.55854 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47587000 1904.7586 10491.4920 6882.7637 90.3487 -81662.2462 717.3524 0.0000 0.0000 24691.3900 -36884.1408 313.7814 -61575.5308 -36700.1819 311.6352 -207.1069 -173.0259 350388.6497 -6.4853 -6.7470 PRESSURE: 47587500 439.466 -37.5846 149.681 -37.5846 394.102 13.7721 149.681 13.7721 -359.696 GPRESSURE: 47587500 449.456 -51.974 352.781 106.869 388.014 -1.92236 74.3667 -89.1132 -314.091 PRESSAVG: 47587500 -14.0406 -8.45358 -38.8562 -8.45358 -5.44932 36.7276 -38.8562 36.7276 12.7179 GPRESSAVG: 47587500 -13.2782 -5.36205 -38.9731 -10.5227 -4.46844 37.0303 -37.9631 36.0691 12.322 TIMING: 47587500 CPU: 86249.2, 0.00973939/step Wall: 86249.2, 0.00973939/step, 6.52675 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47587500 1956.9114 10585.9299 6897.1089 99.6375 -81481.0934 756.5864 0.0000 0.0000 24313.0395 -36871.8798 308.9733 -61184.9193 -36698.7805 311.2102 157.9573 174.4594 350303.0241 -2.2573 -1.8082 PRESSURE: 47588000 232.959 44.6136 -84.5582 44.6136 -322.358 -144.849 -84.5582 -144.849 294.348 GPRESSURE: 47588000 288.4 -57.8125 2.4271 21.651 -188.609 -4.42505 -30.1959 -160.287 204.094 PRESSAVG: 47588000 69.2672 19.9688 15.2134 19.9688 -29.7209 66.0926 15.2134 66.0926 -13.3222 GPRESSAVG: 47588000 70.0962 18.9586 17.2025 21.8061 -29.7602 69.1395 14.0469 63.3232 -13.9665 TIMING: 47588000 CPU: 86254.1, 0.00969312/step Wall: 86254.1, 0.00969313/step, 6.49439 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47588000 1933.4810 10589.1358 6865.4069 95.5137 -81518.8051 743.7359 0.0000 0.0000 24552.6613 -36738.8706 312.0184 -61291.5319 -36562.9971 312.0584 68.3163 101.2948 350602.8197 8.7414 8.7898 LDB: ============= START OF LOAD BALANCING ============== 86257.2 LDB: ============== END OF LOAD BALANCING =============== 86257.2 LDB: =============== DONE WITH MIGRATION ================ 86257.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86257.6 LDB: Largest compute 2527 load 0.043332 is 13.1% of average load 0.330140 LDB: Average compute 0.012477 is 3.8% of average load 0.330140 LDB: TIME 86257.6 LOAD: AVG 0.33014 MAX 0.360616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86257.6 LOAD: AVG 0.33014 MAX 0.360616 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86257.6 LOAD: AVG 0.33014 MAX 0.34938 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86257.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86257.6 PRESSURE: 47588500 -47.1287 63.9721 7.00496 63.9721 -463.303 292.884 7.00496 292.884 -410.509 GPRESSURE: 47588500 -97.571 9.52754 -55.199 3.07844 -410.342 307.298 77.0831 208.766 -300.373 PRESSAVG: 47588500 -7.27152 19.1813 15.1962 19.1813 -19.9933 51.3276 15.1962 51.3276 1.8508 GPRESSAVG: 47588500 -6.97805 17.8601 14.4904 19.1062 -20.9613 51.8305 14.6529 51.4328 1.82891 TIMING: 47588500 CPU: 86259, 0.00979104/step Wall: 86259, 0.00979104/step, 6.55864 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47588500 1904.8044 10475.0660 6951.7316 86.3042 -81199.9492 543.1851 0.0000 0.0000 24592.4778 -36646.3802 312.5244 -61238.8580 -36465.7036 311.5721 -306.9803 -269.4286 350374.4337 -8.4713 -8.7035 PRESSURE: 47589000 584.029 204.141 -295.376 204.141 109.549 -293.893 -295.376 -293.893 605.296 GPRESSURE: 47589000 674.806 331.232 -298.994 174.586 199.4 -372.244 -349.045 -153.179 461.251 PRESSAVG: 47589000 21.9797 31.8771 13.886 31.8771 19.8606 41.2541 13.886 41.2541 14.0444 GPRESSAVG: 47589000 20.5121 34.222 13.9173 32.8604 21.4327 40.8419 13.816 40.6588 15.9131 TIMING: 47589000 CPU: 86263.8, 0.00978704/step Wall: 86263.8, 0.00978704/step, 6.5546 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47589000 1915.3796 10490.4796 6896.1642 88.3221 -81429.2485 740.0815 0.0000 0.0000 24508.8418 -36789.9796 311.4616 -61298.8215 -36602.8737 312.1063 432.9579 445.1522 350020.6045 18.6282 19.2860 PRESSURE: 47589500 -198.643 60.3991 31.9001 60.3991 -259.356 89.2088 31.9001 89.2088 -242.611 GPRESSURE: 47589500 -95.0706 -47.8074 133.631 144.281 -239.873 22.011 -119.841 61.1965 -285.739 PRESSAVG: 47589500 111.888 23.948 5.90191 23.948 -50.9108 4.29222 5.90191 4.29222 -25.7156 GPRESSAVG: 47589500 113.246 22.0091 6.07912 25.4005 -51.5224 3.43507 4.41026 3.00562 -27.0975 TIMING: 47589500 CPU: 86268.7, 0.00975244/step Wall: 86268.7, 0.00975244/step, 6.53007 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47589500 1886.7966 10448.4277 6942.6602 79.6368 -81391.2530 598.0357 0.0000 0.0000 24373.5051 -37062.1909 309.7417 -61435.6959 -36882.6711 309.9995 -233.5366 -206.8944 350912.7460 11.7538 11.5421 LDB: ============= START OF LOAD BALANCING ============== 86272.9 LDB: ============== END OF LOAD BALANCING =============== 86272.9 LDB: =============== DONE WITH MIGRATION ================ 86272.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86273.3 LDB: Largest compute 91 load 0.043152 is 13.1% of average load 0.329823 LDB: Average compute 0.012408 is 3.8% of average load 0.329823 LDB: TIME 86273.3 LOAD: AVG 0.329823 MAX 0.354867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86273.3 LOAD: AVG 0.329823 MAX 0.354867 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86273.3 LOAD: AVG 0.329823 MAX 0.349075 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86273.3 LDB: =============== DONE WITH MIGRATION ================ 86273.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47590000 -199.514 73.7971 -156.455 73.7971 -349.536 211.227 -156.455 211.227 -573.658 GPRESSURE: 47590000 -264.831 72.2695 -121.529 -131.187 -290.772 250.429 -192.293 334.402 -524.425 PRESSAVG: 47590000 18.9765 -43.6069 -16.9408 -43.6069 -25.7791 14.8935 -16.9408 14.8935 -10.8125 GPRESSAVG: 47590000 17.3405 -43.8365 -17.7838 -44.104 -27.4052 15.1299 -14.6654 15.9405 -12.3051 TIMING: 47590000 CPU: 86273.6, 0.00974659/step Wall: 86273.6, 0.00974659/step, 6.5248 hours remaining, 3952.000000 MB of memory 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 1938.6620 10471.1305 6908.5770 104.1954 -81359.2936 495.4028 0.0000 0.0000 24420.8626 -37020.4632 310.3435 -61441.3259 -36839.4464 311.3089 -374.2357 -360.0091 350167.7847 -5.8717 -7.4566 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 -293.875 21.8617 -323.807 21.8617 -4.17842 -166.006 -323.807 -166.006 -89.5311 GPRESSURE: 47590500 -222.316 277.164 -298.491 14.4354 -47.7594 -207.501 -325.935 -129.383 -56.7609 PRESSAVG: 47590500 47.4865 -42.3108 -59.1185 -42.3108 35.949 -10.6231 -59.1185 -10.6231 -17.9892 GPRESSAVG: 47590500 49.133 -41.401 -56.7972 -41.4823 35.8207 -8.10132 -59.7538 -12.5195 -18.5158 TIMING: 47590500 CPU: 86278.5, 0.00979967/step Wall: 86278.5, 0.00979967/step, 6.55897 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47590500 1958.3834 10449.1858 6826.4464 85.3748 -81507.6681 741.7064 0.0000 0.0000 24443.7964 -37002.7749 310.6349 -61446.5713 -36828.3213 311.1492 -129.1949 -108.9454 350147.2846 21.8154 22.1460 PRESSURE: 47591000 -243.119 181.875 -541.537 181.875 -335.924 -115.654 -541.537 -115.654 254.957 GPRESSURE: 47591000 -30.3418 203.479 -655.966 135.307 -250.374 -226.306 -432.169 -66.763 66.9311 PRESSAVG: 47591000 27.0705 9.36425 -63.0959 9.36425 -20.1425 61.5097 -63.0959 61.5097 2.3585 GPRESSAVG: 47591000 27.1742 9.38641 -63.6668 6.8408 -19.5367 61.172 -60.8329 62.8024 3.87723 TIMING: 47591000 CPU: 86283.3, 0.00968653/step Wall: 86283.3, 0.00968653/step, 6.4819 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47591000 1897.5875 10377.8262 6878.4134 87.4361 -81767.0483 737.4008 0.0000 0.0000 24428.8322 -37359.5521 310.4448 -61788.3843 -37172.5354 310.2055 -108.0285 -71.2616 350214.0307 3.0955 3.8383 LDB: ============= START OF LOAD BALANCING ============== 86288.4 LDB: ============== END OF LOAD BALANCING =============== 86288.4 LDB: =============== DONE WITH MIGRATION ================ 86288.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86288.8 LDB: Largest compute 2527 load 0.043972 is 13.3% of average load 0.330288 LDB: Average compute 0.012441 is 3.8% of average load 0.330288 LDB: TIME 86288.8 LOAD: AVG 0.330288 MAX 0.357675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86288.8 LOAD: AVG 0.330288 MAX 0.357675 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86288.8 LOAD: AVG 0.330288 MAX 0.349276 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86288.8 LDB: =============== DONE WITH MIGRATION ================ 86288.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47591500 113.814 196.301 297.03 196.301 636.549 210.204 297.03 210.204 106.232 GPRESSURE: 47591500 75.5111 73.8854 293.973 158.575 600.832 110.704 297.21 155.622 202.059 PRESSAVG: 47591500 -26.3807 61.138 27.8278 61.138 44.4735 47.3693 27.8278 47.3693 -5.40974 GPRESSAVG: 47591500 -29.504 62.423 25.9459 60.8975 46.8483 45.9579 26.6621 47.5379 -4.5792 TIMING: 47591500 CPU: 86288.2, 0.00971914/step Wall: 86288.2, 0.00971914/step, 6.50237 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47591500 1907.0433 10460.1828 6863.4255 85.7012 -81601.3922 777.6364 0.0000 0.0000 24481.0573 -37026.3457 311.1085 -61507.4031 -36853.1818 309.9847 285.5319 292.8006 349400.6195 4.2277 4.2550 PRESSURE: 47592000 -54.8655 -13.8275 -23.8678 -13.8275 -139.78 157.184 -23.8678 157.184 -400.273 GPRESSURE: 47592000 -83.0778 33.3733 -28.5956 -99.9797 -132.423 103.828 64.9322 82.7716 -219.699 PRESSAVG: 47592000 22.9075 37.117 2.76995 37.117 20.6353 29.6714 2.76995 29.6714 7.63567 GPRESSAVG: 47592000 22.5937 39.2549 3.58222 37.6545 20.1595 29.3308 0.81006 30.8525 6.59124 TIMING: 47592000 CPU: 86293.1, 0.00972099/step Wall: 86293.1, 0.00972099/step, 6.50226 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47592000 1906.0350 10370.3368 6870.3425 100.7399 -81595.6555 793.6898 0.0000 0.0000 24452.3657 -37102.1459 310.7438 -61554.5116 -36923.3236 310.4480 -198.3063 -145.0667 351588.6874 17.0595 16.4481 PRESSURE: 47592500 16.694 -321.686 115.078 -321.686 128.685 57.2874 115.078 57.2874 -31.9548 GPRESSURE: 47592500 15.5255 -331.113 113.517 -334.653 176.938 24.3388 96.2469 88.3039 -9.79452 PRESSAVG: 47592500 -10.2006 -27.0046 19.8726 -27.0046 -32.801 41.372 19.8726 41.372 11.4772 GPRESSAVG: 47592500 -8.79751 -27.1972 20.1166 -25.4856 -33.926 41.6335 18.2101 39.3312 10.6532 TIMING: 47592500 CPU: 86297.9, 0.00972244/step Wall: 86297.9, 0.00972244/step, 6.50188 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47592500 1900.2313 10419.5080 6892.2382 85.0274 -81439.1049 658.4851 0.0000 0.0000 24338.4067 -37145.2082 309.2956 -61483.6149 -36978.8033 310.3319 37.8080 60.8896 351461.8204 -10.5081 -10.6901 LDB: ============= START OF LOAD BALANCING ============== 86304 LDB: ============== END OF LOAD BALANCING =============== 86304 LDB: =============== DONE WITH MIGRATION ================ 86304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86304.4 LDB: Largest compute 107 load 0.042536 is 13.0% of average load 0.328437 LDB: Average compute 0.012376 is 3.8% of average load 0.328437 LDB: TIME 86304.4 LOAD: AVG 0.328437 MAX 0.353024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86304.4 LOAD: AVG 0.328437 MAX 0.353024 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86304.4 LOAD: AVG 0.328437 MAX 0.347943 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86304.4 LDB: =============== DONE WITH MIGRATION ================ 86304.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47593000 118.256 -74.417 53.1657 -74.417 -222.227 -72.767 53.1657 -72.767 -21.722 GPRESSURE: 47593000 22.0518 -233.292 150.621 -246.4 -78.9435 -90.8899 -62.1435 -28.8585 46.1475 PRESSAVG: 47593000 -0.983468 31.3793 27.0875 31.3793 -31.2425 -40.3214 27.0875 -40.3214 7.31689 GPRESSAVG: 47593000 -1.17889 30.8861 26.8458 30.3277 -31.9211 -40.9861 27.3849 -42.8235 6.8684 TIMING: 47593000 CPU: 86302.8, 0.00972076/step Wall: 86302.8, 0.00972076/step, 6.49941 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47593000 1950.5375 10286.4307 6885.8216 97.2046 -81545.2673 720.4694 0.0000 0.0000 24346.0730 -37258.7303 309.3931 -61604.8034 -37082.6224 309.4012 -41.8976 -3.5814 352413.2984 -8.3030 -8.7438 PRESSURE: 47593500 76.3689 21.3077 370.401 21.3077 -168.198 -102.956 370.401 -102.956 -417.965 GPRESSURE: 47593500 142.205 -103.737 408.884 113.522 -139.729 -49.7537 175.072 -123.856 -375.061 PRESSAVG: 47593500 51.3073 3.92941 -35.6609 3.92941 -32.6863 1.48676 -35.6609 1.48676 10.779 GPRESSAVG: 47593500 51.1567 2.73232 -36.5593 3.82756 -33.8225 2.36738 -33.8144 2.72725 11.2819 TIMING: 47593500 CPU: 86307.6, 0.0096716/step Wall: 86307.6, 0.0096716/step, 6.4652 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47593500 1854.8770 10388.9649 6835.9624 81.9484 -81734.0102 800.7309 0.0000 0.0000 24255.9128 -37515.6138 308.2473 -61771.5266 -37328.2830 309.2148 -169.9314 -124.1950 351568.3910 9.8000 9.5387 PRESSURE: 47594000 150.475 188.07 -388.897 188.07 130.284 -221.912 -388.897 -221.912 -0.473511 GPRESSURE: 47594000 250.071 150.509 -258.752 171.645 96.8929 -267.702 -224.864 -159.595 -2.09007 PRESSAVG: 47594000 21.8417 -4.83063 13.2022 -4.83063 -13.4373 -21.0637 13.2022 -21.0637 43.2084 GPRESSAVG: 47594000 22.5325 -4.99149 11.9481 -4.69618 -13.7977 -20.557 12.7291 -18.8066 42.354 TIMING: 47594000 CPU: 86312.4, 0.0096553/step Wall: 86312.4, 0.0096553/step, 6.45296 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47594000 1877.8690 10380.5639 6858.8931 76.3135 -81312.1853 634.1923 0.0000 0.0000 24438.6770 -37045.6764 310.5699 -61484.3534 -36860.7737 309.4092 93.4286 114.9578 351666.1860 17.2043 17.0296 PRESSURE: 47594500 -435.495 -145.311 -100.994 -145.311 -18.598 -144.852 -100.994 -144.852 -7.77204 GPRESSURE: 47594500 -427.609 -272.364 -103.432 -225.829 33.4415 -11.2301 -94.124 -70.8633 -46.0865 PRESSAVG: 47594500 10.3556 -30.467 -84.5614 -30.467 -9.57432 28.2953 -84.5614 28.2953 2.24278 GPRESSAVG: 47594500 10.5597 -32.1081 -84.6161 -29.5984 -10.2988 29.8905 -84.2698 26.1585 2.03826 TIMING: 47594500 CPU: 86317.3, 0.00968061/step Wall: 86317.3, 0.00968061/step, 6.46853 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47594500 1890.5127 10495.9935 6911.6203 88.4063 -81451.9874 598.8601 0.0000 0.0000 24313.3082 -37153.2864 308.9767 -61466.5946 -36969.6720 309.9547 -153.9552 -146.7513 349818.1192 1.0080 0.7664 LDB: ============= START OF LOAD BALANCING ============== 86319.5 LDB: ============== END OF LOAD BALANCING =============== 86319.5 LDB: =============== DONE WITH MIGRATION ================ 86319.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86319.9 LDB: Largest compute 129 load 0.042193 is 12.8% of average load 0.330169 LDB: Average compute 0.012453 is 3.8% of average load 0.330169 LDB: TIME 86319.9 LOAD: AVG 0.330169 MAX 0.352773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86319.9 LOAD: AVG 0.330169 MAX 0.352773 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86319.9 LOAD: AVG 0.330169 MAX 0.349559 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86319.9 LDB: =============== DONE WITH MIGRATION ================ 86319.9 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 -468.968 -0.0695613 -98.1213 -0.0695613 137.902 101.697 -98.1213 101.697 70.0382 GPRESSURE: 47595000 -373.288 63.0423 -109.829 -45.9587 163.065 7.76496 -68.4922 270.609 -81.5935 PRESSAVG: 47595000 87.8192 -14.1897 53.3479 -14.1897 -59.216 44.9227 53.3479 44.9227 14.4476 GPRESSAVG: 47595000 86.2911 -13.7668 52.3745 -14.1251 -59.0895 42.237 54.8014 44.8528 13.7705 TIMING: 47595000 CPU: 86322.1, 0.00972251/step Wall: 86322.1, 0.00972251/step, 6.49517 hours remaining, 3952.000000 MB of memory 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 1891.2404 10426.6370 6816.9101 83.1622 -81620.1838 801.1356 0.0000 0.0000 24340.6223 -37260.4762 309.3238 -61601.0985 -37072.2999 310.2145 -87.0094 -97.2719 350289.7602 14.3503 13.6574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47595000 PRESSURE: 47595500 -303.04 26.4479 -48.4394 26.4479 -543.715 -209.719 -48.4394 -209.719 -98.6096 GPRESSURE: 47595500 -202.788 16.9582 -56.3128 145.61 -619.636 -285.932 -40.5095 -250.939 -59.524 PRESSAVG: 47595500 42.8242 -59.8876 -26.2685 -59.8876 -47.0664 4.75907 -26.2685 4.75907 7.61672 GPRESSAVG: 47595500 44.4435 -58.812 -26.0947 -58.1827 -47.5898 5.03153 -30.1543 3.19368 7.79213 TIMING: 47595500 CPU: 86327.1, 0.00984757/step Wall: 86327.1, 0.00984757/step, 6.57735 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47595500 1982.5844 10433.0080 6879.2307 85.9172 -81626.6709 723.3407 0.0000 0.0000 24426.8823 -37095.7076 310.4200 -61522.5899 -36912.9471 310.4519 -315.1216 -293.9826 349593.8081 1.1248 1.5486 PRESSURE: 47596000 138.377 120.689 7.00997 120.689 159.23 498.825 7.00997 498.825 -147.702 GPRESSURE: 47596000 -45.0265 15.1242 153.133 73.9259 390.416 647.776 -106.09 390.204 -92.7739 PRESSAVG: 47596000 89.9735 12.7881 -54.2685 12.7881 -75.6289 27.1726 -54.2685 27.1726 -2.56911 GPRESSAVG: 47596000 87.4923 12.9344 -53.6271 14.4443 -71.4096 27.5705 -52.6414 27.7522 -2.91672 TIMING: 47596000 CPU: 86332, 0.00977259/step Wall: 86332, 0.00977259/step, 6.52592 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47596000 1890.3714 10431.0823 6857.1274 91.4398 -81205.3638 697.4405 0.0000 0.0000 24445.0974 -36792.8050 310.6515 -61237.9024 -36617.2097 310.1830 49.9683 84.2052 350372.7422 3.9252 4.3887 LDB: ============= START OF LOAD BALANCING ============== 86335.1 LDB: ============== END OF LOAD BALANCING =============== 86335.1 LDB: =============== DONE WITH MIGRATION ================ 86335.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86335.5 LDB: Largest compute 2547 load 0.043051 is 13.0% of average load 0.330407 LDB: Average compute 0.012481 is 3.8% of average load 0.330407 LDB: TIME 86335.5 LOAD: AVG 0.330407 MAX 0.355074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86335.5 LOAD: AVG 0.330407 MAX 0.355074 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86335.5 LOAD: AVG 0.330407 MAX 0.349004 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86335.5 LDB: =============== DONE WITH MIGRATION ================ 86335.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47596500 28.2816 -212.735 7.32005 -212.735 312.556 -69.9579 7.32005 -69.9579 -372.78 GPRESSURE: 47596500 71.1147 -171.369 -31.9985 -315.659 217.453 -152.138 142.222 -77.9928 -305.932 PRESSAVG: 47596500 12.0337 -16.7041 12.7879 -16.7041 30.5891 87.3081 12.7879 87.3081 18.056 GPRESSAVG: 47596500 10.4474 -18.3667 13.9354 -15.3269 28.7516 87.5183 14.1702 89.1184 16.984 TIMING: 47596500 CPU: 86336.8, 0.00973222/step Wall: 86336.8, 0.00973221/step, 6.4976 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47596500 1900.4240 10389.6054 6936.0699 71.0361 -81288.2829 694.9997 0.0000 0.0000 24415.5212 -36880.6266 310.2756 -61296.1479 -36700.8540 310.9960 -10.6474 -5.7881 351697.2178 20.2263 18.7277 PRESSURE: 47597000 117.462 -23.5539 192.667 -23.5539 65.5951 154.572 192.667 154.572 59.6057 GPRESSURE: 47597000 27.3072 95.9833 314.896 -118.56 210.086 110.703 196.988 194.815 85.5448 PRESSAVG: 47597000 72.2013 28.917 58.3005 28.917 -38.7751 -1.59797 58.3005 -1.59797 -2.00519 GPRESSAVG: 47597000 71.776 29.0152 57.7911 29.0941 -38.2037 -1.85406 56.4963 -1.6687 -1.85984 TIMING: 47597000 CPU: 86341.7, 0.00971961/step Wall: 86341.7, 0.00971961/step, 6.48784 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47597000 1907.9797 10447.6445 6902.7738 86.9462 -81251.2754 713.8471 0.0000 0.0000 24403.4678 -36788.6164 310.1224 -61192.0842 -36612.6132 311.0059 80.8874 107.6459 352281.1165 10.4737 10.5708 PRESSURE: 47597500 -243.217 -22.0822 -278.514 -22.0822 250.783 44.6535 -278.514 44.6535 -34.9781 GPRESSURE: 47597500 -77.7925 -134.342 -149.339 -93.5309 84.3798 51.8927 -229.32 -39.7947 14.8757 PRESSAVG: 47597500 31.8658 30.4669 40.5972 30.4669 -18.6224 -4.21504 40.5972 -4.21504 -16.58 GPRESSAVG: 47597500 32.8202 30.8121 39.5501 30.1971 -19.248 -3.75727 41.184 -1.38091 -17.696 TIMING: 47597500 CPU: 86346.5, 0.00972939/step Wall: 86346.5, 0.00972939/step, 6.49302 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47597500 1925.0585 10297.5548 6920.9553 88.5290 -81367.2899 626.0578 0.0000 0.0000 24276.3308 -37232.8037 308.5068 -61509.1345 -37056.4825 309.9218 -9.1372 7.1543 351310.0793 -1.1122 -1.3746 LDB: ============= START OF LOAD BALANCING ============== 86350.7 LDB: ============== END OF LOAD BALANCING =============== 86350.7 LDB: =============== DONE WITH MIGRATION ================ 86350.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86351.1 LDB: Largest compute 100 load 0.043955 is 13.4% of average load 0.329098 LDB: Average compute 0.012442 is 3.8% of average load 0.329098 LDB: TIME 86351.1 LOAD: AVG 0.329098 MAX 0.359571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86351.1 LOAD: AVG 0.329098 MAX 0.359571 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86351.1 LOAD: AVG 0.329098 MAX 0.348624 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86351.1 LDB: =============== DONE WITH MIGRATION ================ 86351.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47598000 385.868 210.487 -2.2535 210.487 396.165 -23.0094 -2.2535 -23.0094 67.4666 GPRESSURE: 47598000 426.182 165.92 44.3962 315.473 401.749 42.5819 -84.4082 -31.0848 61.255 PRESSAVG: 47598000 -79.7919 58.1319 23.8354 58.1319 108.609 16.9581 23.8354 16.9581 0.0722555 GPRESSAVG: 47598000 -78.9715 58.641 27.0117 58.1399 106.42 16.3029 22.5513 15.5577 0.184408 TIMING: 47598000 CPU: 86351.4, 0.00976201/step Wall: 86351.4, 0.00976201/step, 6.51343 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47598000 1860.9276 10481.3723 6872.4832 96.1085 -81663.4448 818.8974 0.0000 0.0000 24339.3728 -37194.2831 309.3079 -61533.6559 -37020.7207 309.7491 283.1667 296.3951 350195.3836 9.6299 9.2109 PRESSURE: 47598500 -341.627 -287.246 125.527 -287.246 -7.67903 -47.2731 125.527 -47.2731 -537.524 GPRESSURE: 47598500 -217.9 -82.8754 247.68 -155.019 -42.6938 -112.694 -39.6549 -59.1115 -542.476 PRESSAVG: 47598500 -42.5382 14.946 -32.2866 14.946 41.5353 -0.90041 -32.2866 -0.90041 -15.9271 GPRESSAVG: 47598500 -42.675 15.7642 -32.8954 13.239 39.7696 -2.41652 -31.6215 -1.23703 -16.3162 TIMING: 47598500 CPU: 86356.3, 0.00969224/step Wall: 86356.3, 0.00969224/step, 6.46553 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47598500 1924.7534 10479.5144 6846.1078 90.2422 -81611.1693 639.7696 0.0000 0.0000 24282.5369 -37348.2450 308.5856 -61630.7819 -37177.4824 310.0457 -295.6099 -267.6899 350924.2327 -5.6433 -6.4072 PRESSURE: 47599000 264.156 104.07 160.005 104.07 -365.606 -97.3875 160.005 -97.3875 363.794 GPRESSURE: 47599000 253.401 95.2235 195.99 8.13116 -240.169 -11.3648 13.9263 -32.8328 360.258 PRESSAVG: 47599000 6.82775 9.34568 -72.4652 9.34568 26.3553 -13.8983 -72.4652 -13.8983 -8.24482 GPRESSAVG: 47599000 6.16323 9.30118 -71.7387 10.1542 26.676 -13.2231 -71.5939 -13.469 -9.95013 TIMING: 47599000 CPU: 86361.1, 0.0097267/step Wall: 86361.1, 0.0097267/step, 6.48717 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47599000 1869.9622 10353.8639 6882.4380 94.5548 -81807.5858 729.7535 0.0000 0.0000 24367.6892 -37509.3242 309.6678 -61877.0134 -37319.8240 309.1529 87.4479 124.4971 350154.2963 8.3127 7.6297 LDB: ============= START OF LOAD BALANCING ============== 86366.3 LDB: ============== END OF LOAD BALANCING =============== 86366.3 LDB: =============== DONE WITH MIGRATION ================ 86366.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86366.6 LDB: Largest compute 100 load 0.043350 is 13.1% of average load 0.330927 LDB: Average compute 0.012466 is 3.8% of average load 0.330927 LDB: TIME 86366.6 LOAD: AVG 0.330927 MAX 0.354918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86366.6 LOAD: AVG 0.330927 MAX 0.354918 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86366.6 LOAD: AVG 0.330927 MAX 0.350547 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86366.6 LDB: =============== DONE WITH MIGRATION ================ 86366.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47599500 -546.586 153.087 313.771 153.087 197.269 -438.98 313.771 -438.98 56.4912 GPRESSURE: 47599500 -473.019 53.688 229.554 18.9281 265.764 -196.222 97.388 -458.707 64.1069 PRESSAVG: 47599500 -47.0468 -14.5593 -36.3253 -14.5593 47.6529 -6.23457 -36.3253 -6.23457 29.2804 GPRESSAVG: 47599500 -47.1603 -12.8685 -36.4877 -16.0456 47.229 -7.5506 -37.2824 -5.81978 29.1038 TIMING: 47599500 CPU: 86366, 0.00976917/step Wall: 86366, 0.00976917/step, 6.51414 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47599500 1912.8466 10343.8783 6912.7201 97.1843 -81723.5639 697.0705 0.0000 0.0000 24164.0087 -37595.8554 307.0794 -61759.8640 -37423.5371 309.1402 -97.6086 -47.7159 348824.2502 9.9622 9.7242 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 -484.15 -132.185 -161.441 -132.185 539.096 -185.3 -161.441 -185.3 -193.773 GPRESSURE: 47600000 -152.756 -43.0053 -93.0623 -114.43 345.932 -157.229 -174.689 -246.833 -265.672 PRESSAVG: 47600000 -33.8714 -40.3116 55.7167 -40.3116 36.1281 -3.09926 55.7167 -3.09926 -5.95274 GPRESSAVG: 47600000 -32.2684 -41.773 56.198 -37.6565 34.2762 -4.45917 55.2922 -3.13134 -5.37301 TIMING: 47600000 CPU: 86370.9, 0.00972237/step Wall: 86370.9, 0.00972237/step, 6.48158 hours remaining, 3952.000000 MB of memory 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 1878.6736 10360.1468 6877.2947 99.2790 -81640.3875 744.8395 0.0000 0.0000 24094.9454 -37585.2086 306.2017 -61680.1540 -37404.8416 308.2023 -46.2755 -24.1650 350112.7998 -1.2320 -1.1217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47600000 PRESSURE: 47600500 29.0212 -117.221 33.9786 -117.221 -429.886 114.956 33.9786 114.956 -802.995 GPRESSURE: 47600500 69.3225 -38.833 84.9394 -65.1695 -448.624 -29.5206 131.951 158.668 -747.477 PRESSAVG: 47600500 23.5674 -1.85078 7.06479 -1.85078 -15.8652 29.6668 7.06479 29.6668 -14.1917 GPRESSAVG: 47600500 21.0062 0.167173 6.16793 -3.40785 -14.7886 31.614 5.63907 29.8042 -14.1271 TIMING: 47600500 CPU: 86375.7, 0.00971396/step Wall: 86375.7, 0.00971396/step, 6.47462 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47600500 1930.6225 10446.1046 6960.9041 82.1010 -81770.4524 483.8717 0.0000 0.0000 24496.2555 -37370.5930 311.3016 -61866.8485 -37190.0049 308.5103 -401.2866 -375.5928 348984.5047 -2.1632 -2.6365 LDB: ============= START OF LOAD BALANCING ============== 86381.8 LDB: ============== END OF LOAD BALANCING =============== 86381.8 LDB: =============== DONE WITH MIGRATION ================ 86381.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86382.2 LDB: Largest compute 91 load 0.043898 is 13.3% of average load 0.329717 LDB: Average compute 0.012496 is 3.8% of average load 0.329717 LDB: TIME 86382.2 LOAD: AVG 0.329717 MAX 0.356761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86382.2 LOAD: AVG 0.329717 MAX 0.356761 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86382.2 LOAD: AVG 0.329717 MAX 0.349254 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86382.2 LDB: =============== DONE WITH MIGRATION ================ 86382.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47601000 124.674 -29.8023 -234.226 -29.8023 344.226 14.1021 -234.226 14.1021 110.5 GPRESSURE: 47601000 210.281 -37.8482 -153.129 120.995 279.436 -54.6936 -145.953 -48.2541 183.848 PRESSAVG: 47601000 1.08248 -31.09 -18.2654 -31.09 58.2997 -14.06 -18.2654 -14.06 33.3403 GPRESSAVG: 47601000 0.356049 -32.7466 -17.3606 -29.3342 59.4743 -14.8478 -17.0206 -13.3853 33.2453 TIMING: 47601000 CPU: 86380.6, 0.00971408/step Wall: 86380.6, 0.00971408/step, 6.47336 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47601000 1900.3950 10498.2559 6937.5870 98.7479 -81543.1867 712.7826 0.0000 0.0000 24326.9463 -37068.4720 309.1500 -61395.4183 -36898.5990 309.4694 193.1335 224.5215 349753.0891 30.9075 31.0252 PRESSURE: 47601500 -38.1279 26.2175 -280.51 26.2175 146.415 281.762 -280.51 281.762 -427.832 GPRESSURE: 47601500 -104.868 3.67596 -39.1261 132.144 248.774 125.907 -259.648 244.407 -408.938 PRESSAVG: 47601500 -11.9362 46.6877 9.79172 46.6877 17.3343 33.2514 9.79172 33.2514 -0.579006 GPRESSAVG: 47601500 -12.9555 47.7464 8.1628 45.2507 16.506 32.5986 8.46238 32.5395 0.0357068 TIMING: 47601500 CPU: 86385.5, 0.0097383/step Wall: 86385.5, 0.0097383/step, 6.48814 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47601500 1981.9407 10437.3598 6870.4301 93.8048 -81385.5880 653.6304 0.0000 0.0000 24319.4447 -37028.9775 309.0547 -61348.4222 -36850.2678 310.6431 -106.5150 -88.3438 350032.6454 1.6064 1.1954 PRESSURE: 47602000 -483.107 319.676 159.773 319.676 -670.937 158.177 159.773 158.177 -47.9162 GPRESSURE: 47602000 -438.949 340.036 186.842 292.643 -632.433 181.008 310.43 166.617 -78.0055 PRESSAVG: 47602000 7.06413 -4.51933 -11.9459 -4.51933 56.6307 -5.20442 -11.9459 -5.20442 -2.75628 GPRESSAVG: 47602000 8.35475 -3.89141 -10.6525 -5.08718 57.5065 -4.34917 -13.0813 -4.54587 -2.22954 TIMING: 47602000 CPU: 86390.3, 0.00969989/step Wall: 86390.3, 0.00969989/step, 6.46121 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47602000 1996.7823 10417.1638 6874.0079 81.6149 -81491.8152 714.0577 0.0000 0.0000 24438.3846 -36969.8040 310.5662 -61408.1886 -36784.5287 311.1910 -400.6533 -383.1292 351423.1928 20.3129 21.2106 PRESSURE: 47602500 89.9948 225.902 285.943 225.902 -183.597 -216.831 285.943 -216.831 285.342 GPRESSURE: 47602500 63.7441 91.8306 369.341 85.4608 -129.002 -142.336 229.995 -170.467 238.278 PRESSAVG: 47602500 6.98218 12.1076 19.7331 12.1076 -12.5454 15.3302 19.7331 15.3302 -3.16107 GPRESSAVG: 47602500 5.72101 11.064 21.2058 10.6202 -13.5902 17.7891 21.0024 15.3648 -2.57496 TIMING: 47602500 CPU: 86395.1, 0.00960989/step Wall: 86395.1, 0.00960989/step, 6.39992 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47602500 1902.9828 10433.5344 6837.0776 79.8619 -81479.4067 664.2577 0.0000 0.0000 24527.3338 -37034.3584 311.6966 -61561.6922 -36859.3392 311.1956 63.9134 57.6737 350118.4133 -2.9081 -3.4814 LDB: ============= START OF LOAD BALANCING ============== 86397.3 LDB: ============== END OF LOAD BALANCING =============== 86397.3 LDB: =============== DONE WITH MIGRATION ================ 86397.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86397.7 LDB: Largest compute 2632 load 0.041702 is 12.7% of average load 0.329626 LDB: Average compute 0.012448 is 3.8% of average load 0.329626 LDB: TIME 86397.7 LOAD: AVG 0.329626 MAX 0.351932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86397.7 LOAD: AVG 0.329626 MAX 0.351932 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86397.7 LOAD: AVG 0.329626 MAX 0.346022 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86397.7 LDB: =============== DONE WITH MIGRATION ================ 86397.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47603000 -316.307 -142.677 247.133 -142.677 -140.439 226.303 247.133 226.303 270.358 GPRESSURE: 47603000 -250.178 -286.867 197.091 -18.5597 -218.218 -33.4535 231.799 59.891 318.265 PRESSAVG: 47603000 6.34819 5.74445 -28.0817 5.74445 15.1125 -9.82738 -28.0817 -9.82738 2.59466 GPRESSAVG: 47603000 7.22072 4.30984 -29.1914 5.85749 14.4635 -11.9706 -28.2781 -8.01294 3.49732 TIMING: 47603000 CPU: 86399.9, 0.00963278/step Wall: 86399.9, 0.00963278/step, 6.41383 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47603000 1844.5114 10347.6592 6880.9283 103.7331 -81196.5066 621.7920 0.0000 0.0000 24271.5813 -37126.3012 308.4464 -61397.8825 -36946.6858 310.5066 -62.1292 -50.0436 349311.4371 8.0184 8.3939 PRESSURE: 47603500 -149.745 110.782 196.421 110.782 135.305 -342.019 196.421 -342.019 -181.457 GPRESSURE: 47603500 -160.639 144.5 248.621 213.332 191.117 -301.01 175.522 -359.671 -170.771 PRESSAVG: 47603500 -71.0358 -23.8284 0.0551208 -23.8284 39.3923 0.848731 0.0551208 0.848731 -17.9198 GPRESSAVG: 47603500 -73.8675 -21.6276 1.48275 -24.3595 40.3122 3.15819 -1.72778 -0.716196 -18.1607 TIMING: 47603500 CPU: 86404.8, 0.00967426/step Wall: 86404.8, 0.00967426/step, 6.4401 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47603500 1887.4742 10353.7947 6868.3186 93.3645 -81098.3558 481.0928 0.0000 0.0000 24341.9816 -37072.3294 309.3411 -61414.3110 -36899.6998 309.6670 -65.2993 -46.7645 350928.0997 -16.5211 -17.2387 PRESSURE: 47604000 282.028 -205.882 319.86 -205.882 288.342 135.271 319.86 135.271 -75.4211 GPRESSURE: 47604000 272.456 -111.728 308.028 -229.716 314.387 -21.6906 338.603 175.552 -29.9178 PRESSAVG: 47604000 5.62699 50.5624 14.6999 50.5624 -67.2117 2.7442 14.6999 2.7442 -21.36 GPRESSAVG: 47604000 6.39904 50.858 14.2195 50.2922 -66.3808 2.29598 14.5438 3.10533 -21.6059 TIMING: 47604000 CPU: 86409.6, 0.00964959/step Wall: 86409.6, 0.00964959/step, 6.42234 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47604000 1905.2208 10412.8505 6891.5149 92.6136 -81731.9092 798.1408 0.0000 0.0000 24471.2182 -37160.3504 310.9834 -61631.5686 -36983.6434 309.1720 164.9829 185.6420 350393.6208 -27.6483 -27.1959 LDB: ============= START OF LOAD BALANCING ============== 86412.8 LDB: ============== END OF LOAD BALANCING =============== 86412.8 LDB: =============== DONE WITH MIGRATION ================ 86412.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86413.1 LDB: Largest compute 2780 load 0.043297 is 13.1% of average load 0.330739 LDB: Average compute 0.012490 is 3.8% of average load 0.330739 LDB: TIME 86413.1 LOAD: AVG 0.330739 MAX 0.357778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86413.1 LOAD: AVG 0.330739 MAX 0.357778 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86413.2 LOAD: AVG 0.330739 MAX 0.349518 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86413.2 LDB: =============== DONE WITH MIGRATION ================ 86413.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47604500 -594.531 80.7359 43.0264 80.7359 -313.522 13.6211 43.0264 13.6211 172.571 GPRESSURE: 47604500 -488.153 -64.8617 51.1421 114.672 -386.35 49.282 226.447 -53.0509 257.396 PRESSAVG: 47604500 10.5833 15.9513 24.9745 15.9513 -15.7503 30.7122 24.9745 30.7122 -15.1118 GPRESSAVG: 47604500 11.0188 14.3622 25.7402 17.8156 -14.3567 30.7964 23.0263 30.7775 -13.904 TIMING: 47604500 CPU: 86414.4, 0.00968905/step Wall: 86414.4, 0.00968905/step, 6.44726 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47604500 1890.3652 10534.6874 6928.0415 95.1576 -81298.7408 428.1014 0.0000 0.0000 24419.2814 -37003.1064 310.3234 -61422.3878 -36831.6592 310.0477 -245.1606 -205.7022 350695.1548 -6.7596 -5.7473 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 26.7456 -176.545 -275.454 -176.545 -131.569 297.36 -275.454 297.36 74.3638 GPRESSURE: 47605000 -44.5511 -193.777 -322.33 -123.768 -90.3421 309.098 -4.5034 212.197 183.102 PRESSAVG: 47605000 -62.1703 -24.0456 7.76907 -24.0456 11.9444 -15.9486 7.76907 -15.9486 -4.24292 GPRESSAVG: 47605000 -61.9179 -25.5291 8.10838 -22.4661 13.0733 -15.5461 7.3693 -17.9765 -4.94746 TIMING: 47605000 CPU: 86419.3, 0.00970148/step Wall: 86419.3, 0.00970148/step, 6.45418 hours remaining, 3952.000000 MB of memory 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 1931.1969 10491.4408 6869.4318 85.4378 -81514.0610 647.5681 0.0000 0.0000 24294.2284 -37194.7572 308.7342 -61488.9856 -37016.3500 309.9259 -10.1532 16.0697 350835.3946 -18.1563 -17.9307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47605000 PRESSURE: 47605500 -482.138 -124.225 -95.7253 -124.225 -76.4009 76.1607 -95.7253 76.1607 -308.716 GPRESSURE: 47605500 -430.119 -218.171 -84.6789 -173.786 -70.0419 56.595 -173.715 73.3621 -321.016 PRESSAVG: 47605500 -31.5382 -65.9781 -34.0547 -65.9781 22.9404 10.1503 -34.0547 10.1503 16.435 GPRESSAVG: 47605500 -31.7289 -63.1968 -32.3216 -65.5222 22.323 12.2684 -35.1102 10.6088 16.4707 TIMING: 47605500 CPU: 86424.1, 0.00968597/step Wall: 86424.1, 0.00968597/step, 6.44252 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47605500 1893.2620 10414.9971 6919.6793 93.7727 -81549.0259 575.6673 0.0000 0.0000 24413.0918 -37238.5558 310.2447 -61651.6476 -37048.7107 309.9859 -289.0851 -273.7257 351111.3338 2.6124 2.3549 LDB: ============= START OF LOAD BALANCING ============== 86428.3 LDB: ============== END OF LOAD BALANCING =============== 86428.3 LDB: =============== DONE WITH MIGRATION ================ 86428.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86428.7 LDB: Largest compute 140 load 0.045691 is 13.8% of average load 0.331071 LDB: Average compute 0.012474 is 3.8% of average load 0.331071 LDB: TIME 86428.7 LOAD: AVG 0.331071 MAX 0.358788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86428.7 LOAD: AVG 0.331071 MAX 0.358788 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86428.7 LOAD: AVG 0.331071 MAX 0.350651 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86428.7 LDB: =============== DONE WITH MIGRATION ================ 86428.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47606000 -340.044 373.246 -91.9394 373.246 -91.9995 -208.385 -91.9394 -208.385 -41.9932 GPRESSURE: 47606000 -344.231 247.217 -44.7516 373.904 112.921 -183.352 -136.196 -264.105 -166.909 PRESSAVG: 47606000 -8.2662 34.2065 -55.3692 34.2065 20.7871 10.4008 -55.3692 10.4008 3.65793 GPRESSAVG: 47606000 -6.20402 34.6312 -56.0142 34.8483 18.7319 8.73916 -57.2778 11.4136 2.32023 TIMING: 47606000 CPU: 86429, 0.0097447/step Wall: 86429, 0.0097447/step, 6.48023 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47606000 1891.2330 10405.6378 6939.0095 91.3621 -81571.7672 476.1999 0.0000 0.0000 24591.0323 -37177.2927 312.5060 -61768.3250 -36988.6845 309.5108 -158.0121 -132.7397 350267.4943 5.3929 4.9494 PRESSURE: 47606500 -307.138 192.653 -35.4251 192.653 -721.77 59.3867 -35.4251 59.3867 -504.244 GPRESSURE: 47606500 -349.351 -45.3849 -115.785 219.334 -617.689 127.283 25.9454 -42.6742 -500.991 PRESSAVG: 47606500 -18.4408 16.0162 -47.6165 16.0162 -28.8608 -33.8088 -47.6165 -33.8088 2.15791 GPRESSAVG: 47606500 -18.9637 15.2674 -47.2021 15.292 -28.0799 -32.0194 -47.2395 -35.1019 0.863575 TIMING: 47606500 CPU: 86433.9, 0.0096966/step Wall: 86433.9, 0.0096966/step, 6.4469 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47606500 1980.2151 10481.2988 6924.0160 102.3116 -81574.4358 752.1792 0.0000 0.0000 24269.5713 -37064.8437 308.4209 -61334.4150 -36887.7259 310.8096 -511.0507 -489.3436 351494.6427 -15.0479 -15.3933 PRESSURE: 47607000 -232.863 -16.3229 82.4542 -16.3229 265.125 85.4237 82.4542 85.4237 262.267 GPRESSURE: 47607000 -247.539 -27.5326 316.916 68.1648 254.334 53.1753 -55.0409 -34.0879 266.227 PRESSAVG: 47607000 27.2073 68.0608 -18.8337 68.0608 45.4639 -54.2948 -18.8337 -54.2948 -11.977 GPRESSAVG: 47607000 27.1081 69.9363 -19.3458 67.3462 45.3221 -54.0566 -18.2226 -53.3639 -11.7552 TIMING: 47607000 CPU: 86438.7, 0.00966723/step Wall: 86438.7, 0.00966723/step, 6.42602 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47607000 1923.9954 10516.5861 6947.8051 87.7862 -81613.1184 622.9616 0.0000 0.0000 24212.0307 -37301.9533 307.6896 -61513.9840 -37127.4276 309.7188 98.1760 91.0072 348996.5594 20.2314 20.2250 LDB: ============= START OF LOAD BALANCING ============== 86443.8 LDB: ============== END OF LOAD BALANCING =============== 86443.8 LDB: =============== DONE WITH MIGRATION ================ 86443.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86444.2 LDB: Largest compute 2515 load 0.042352 is 12.8% of average load 0.329735 LDB: Average compute 0.012479 is 3.8% of average load 0.329735 LDB: TIME 86444.2 LOAD: AVG 0.329735 MAX 0.355253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86444.2 LOAD: AVG 0.329735 MAX 0.355253 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86444.2 LOAD: AVG 0.329735 MAX 0.349103 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86444.2 LDB: =============== DONE WITH MIGRATION ================ 86444.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47607500 -97.6579 -63.466 -409.242 -63.466 -529.913 45.0387 -409.242 45.0387 -328.608 GPRESSURE: 47607500 -231.217 140.165 -234.628 9.40357 -423.625 40.7212 -308.378 42.612 -280.44 PRESSAVG: 47607500 -11.1393 21.3296 -63.1642 21.3296 -25.2681 4.57426 -63.1642 4.57426 -7.1136 GPRESSAVG: 47607500 -8.07098 20.5986 -61.7165 22.488 -24.5335 3.42829 -64.5134 4.47522 -5.85462 TIMING: 47607500 CPU: 86443.6, 0.00973304/step Wall: 86443.6, 0.00973304/step, 6.46842 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47607500 1893.9094 10432.3352 6892.4127 94.9746 -81564.1483 554.0886 0.0000 0.0000 24226.2608 -37470.1670 307.8705 -61696.4277 -37289.8412 308.6139 -318.7260 -311.7607 349817.4141 -14.5070 -12.8197 PRESSURE: 47608000 476.525 172.484 -199.671 172.484 -450.446 206.099 -199.671 206.099 69.1827 GPRESSURE: 47608000 436.204 249.281 -236.671 253.268 -489.371 379.094 -80.1796 -17.4526 187.041 PRESSAVG: 47608000 -29.6698 4.44866 13.7749 4.44866 -6.18381 25.4453 13.7749 25.4453 41.13 GPRESSAVG: 47608000 -27.4923 6.40844 13.7609 2.05602 -6.0353 25.5704 12.4399 25.1275 39.7809 TIMING: 47608000 CPU: 86448.4, 0.00971395/step Wall: 86448.4, 0.00971395/step, 6.45438 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47608000 1893.9643 10439.6297 6899.3467 88.1595 -81283.3279 518.2237 0.0000 0.0000 24387.5896 -37056.4144 309.9207 -61444.0040 -36875.3122 310.3753 31.7539 44.6248 350959.8872 1.7588 2.0844 PRESSURE: 47608500 62.475 224.648 -230.114 224.648 -35.3702 -28.6225 -230.114 -28.6225 -210.1 GPRESSURE: 47608500 62.9616 211.553 -214.789 273.24 -59.7368 -80.7218 -146.289 -16.7817 -101.568 PRESSAVG: 47608500 -55.3345 -5.25432 -6.40609 -5.25432 7.34672 28.5452 -6.40609 28.5452 -2.61574 GPRESSAVG: 47608500 -56.307 -7.00681 -9.1345 -4.38835 7.18127 29.5594 -6.66106 31.2206 -2.53037 TIMING: 47608500 CPU: 86453.3, 0.00968506/step Wall: 86453.3, 0.00968506/step, 6.43384 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47608500 1923.2051 10398.6096 6845.1582 91.3233 -81197.6642 378.5455 0.0000 0.0000 24351.6585 -37209.1641 309.4640 -61560.8226 -37037.6367 310.1282 -60.9983 -32.7810 350030.6446 -16.8679 -17.2187 LDB: ============= START OF LOAD BALANCING ============== 86459.3 LDB: ============== END OF LOAD BALANCING =============== 86459.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86459.3 LDB: ============= START OF LOAD BALANCING ============== 86459.7 LDB: Largest compute 2632 load 0.042155 is 12.8% of average load 0.330210 LDB: Average compute 0.012488 is 3.8% of average load 0.330210 LDB: TIME 86459.7 LOAD: AVG 0.33021 MAX 0.356886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86459.7 LOAD: AVG 0.33021 MAX 0.356886 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86459.7 LOAD: AVG 0.33021 MAX 0.349825 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86459.7 LDB: =============== DONE WITH MIGRATION ================ 86459.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47609000 -115.533 129.338 152.689 129.338 -244.507 1.23192 152.689 1.23192 -930.031 GPRESSURE: 47609000 -9.90855 118.089 -5.50864 188.948 -223.895 -83.2544 109.987 55.4072 -950.424 PRESSAVG: 47609000 17.9495 -17.7457 -25.5247 -17.7457 -0.486065 -47.5224 -25.5247 -47.5224 28.0877 GPRESSAVG: 47609000 19.0837 -15.3007 -26.7955 -18.4219 0.551712 -47.4727 -27.1319 -46.5998 28.0524 TIMING: 47609000 CPU: 86458.1, 0.00970933/step Wall: 86458.1, 0.00970933/step, 6.44861 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47609000 1940.6172 10423.8766 6924.6470 86.8634 -81747.4791 568.5426 0.0000 0.0000 24479.1292 -37323.8031 311.0840 -61802.9323 -37136.8977 309.8322 -430.0236 -394.7423 349521.1728 15.1837 15.8959 PRESSURE: 47609500 111.864 -128.282 -101.594 -128.282 -672.544 -385.087 -101.594 -385.087 130.799 GPRESSURE: 47609500 129.282 -52.0324 -229.723 -121.329 -631.283 -226.126 79.7991 -431.439 127.85 PRESSAVG: 47609500 34.0497 -4.95502 38.8985 -4.95502 -2.51222 39.2375 38.8985 39.2375 10.6351 GPRESSAVG: 47609500 32.7531 -5.27093 40.305 -5.52647 -3.1629 38.1462 39.6143 41.046 9.97618 TIMING: 47609500 CPU: 86462.9, 0.00965818/step Wall: 86462.9, 0.00965818/step, 6.4133 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47609500 1993.2606 10505.1632 6924.4945 98.0669 -81977.8037 931.7453 0.0000 0.0000 24450.0623 -37075.0109 310.7146 -61525.0732 -36892.4587 310.7481 -143.2938 -124.7169 351079.7152 14.0575 13.1888 PRESSURE: 47610000 -727.318 128.604 -201.037 128.604 -587.897 -204.519 -201.037 -204.519 -28.9672 GPRESSURE: 47610000 -644.832 206.833 -136.003 181.73 -383.991 -42.9302 -212.269 -127.53 -145.38 PRESSAVG: 47610000 22.3446 -31.7148 62.4734 -31.7148 -19.242 -26.9115 62.4734 -26.9115 -13.7136 GPRESSAVG: 47610000 22.1757 -32.3431 60.2576 -30.0905 -18.6155 -25.4246 63.032 -26.3326 -13.56 TIMING: 47610000 CPU: 86467.8, 0.00969336/step Wall: 86467.8, 0.00969336/step, 6.43532 hours remaining, 3952.000000 MB of memory 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 1955.5700 10611.6315 6883.8353 93.2051 -81711.3269 625.4115 0.0000 0.0000 24370.9205 -37170.7530 309.7088 -61541.6735 -36997.3008 310.1548 -448.0609 -391.4011 348572.7798 -3.5370 -3.3333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47610000 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: 47610500 442.578 -149.728 61.3692 -149.728 -114.441 -14.4919 61.3692 -14.4919 121.576 GPRESSURE: 47610500 444.226 -141.831 -42.4064 -119.008 -128.275 -162.125 173.88 -32.6927 177.076 PRESSAVG: 47610500 29.3676 -65.7859 22.7693 -65.7859 -16.1761 -3.70917 22.7693 -3.70917 3.60181 GPRESSAVG: 47610500 28.405 -66.1014 21.3097 -66.0926 -15.4079 -4.38847 19.9278 -4.09731 3.35347 TIMING: 47610500 CPU: 86472.7, 0.00973699/step Wall: 86472.7, 0.00973699/step, 6.46293 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47610500 1874.8421 10540.9149 6861.3691 98.7530 -81125.9659 473.7172 0.0000 0.0000 24148.2188 -37128.1509 306.8787 -61276.3696 -36952.6028 308.7582 149.9042 164.3424 350531.0533 5.5978 5.4502 LDB: ============= START OF LOAD BALANCING ============== 86474.8 LDB: ============== END OF LOAD BALANCING =============== 86474.9 LDB: =============== DONE WITH MIGRATION ================ 86474.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86475.2 LDB: Largest compute 100 load 0.047248 is 14.3% of average load 0.330064 LDB: Average compute 0.012452 is 3.8% of average load 0.330064 LDB: TIME 86475.2 LOAD: AVG 0.330064 MAX 0.357815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86475.2 LOAD: AVG 0.330064 MAX 0.357815 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86475.2 LOAD: AVG 0.330064 MAX 0.349556 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86475.2 LDB: =============== DONE WITH MIGRATION ================ 86475.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47611000 -4.928 -31.2346 96.0901 -31.2346 400.201 -348.664 96.0901 -348.664 -89.4478 GPRESSURE: 47611000 90.4162 85.9616 66.8849 -112.623 295.291 -411.781 -2.73322 -392.489 -57.6199 PRESSAVG: 47611000 -7.25699 -37.8269 -4.18296 -37.8269 -21.0579 31.8204 -4.18296 31.8204 37.1903 GPRESSAVG: 47611000 -5.49844 -37.8653 -2.91552 -38.2737 -22.0255 31.8564 -3.23606 31.091 38.1069 TIMING: 47611000 CPU: 86477.5, 0.00974333/step Wall: 86477.5, 0.00974333/step, 6.46578 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47611000 1898.6014 10344.2327 6937.2026 96.9376 -81657.1792 719.0612 0.0000 0.0000 24687.5902 -36973.5534 313.7331 -61661.1436 -36783.2187 309.6603 101.9417 109.3623 349129.1308 2.9585 3.5276 PRESSURE: 47611500 -321.114 160.83 127.575 160.83 477.714 -44.1282 127.575 -44.1282 -39.0182 GPRESSURE: 47611500 -311.545 76.0548 248.77 285.616 473.712 -119.235 45.5702 -16.8045 14.7125 PRESSAVG: 47611500 -19.2363 -8.20341 -11.0857 -8.20341 54.6841 -16.1366 -11.0857 -16.1366 -14.5769 GPRESSAVG: 47611500 -19.8769 -9.68364 -10.3918 -4.54456 55.1171 -15.7085 -8.6415 -15.966 -17.4057 TIMING: 47611500 CPU: 86482.4, 0.00971341/step Wall: 86482.4, 0.00971341/step, 6.44458 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47611500 1913.7955 10552.6433 6903.9627 93.3683 -81442.2545 550.3055 0.0000 0.0000 24649.3034 -36778.8758 313.2466 -61428.1792 -36595.9114 311.7020 39.1938 58.9597 349755.0068 6.9570 5.9449 PRESSURE: 47612000 153.305 100.013 -212.365 100.013 -319.015 -265.963 -212.365 -265.963 -284.028 GPRESSURE: 47612000 97.233 161.128 -290.053 28.3529 -68.3178 -372.689 -212.405 -117.182 -373.488 PRESSAVG: 47612000 11.2304 -3.11836 -48.3578 -3.11836 24.7433 -78.913 -48.3578 -78.913 -8.13364 GPRESSAVG: 47612000 12.1927 -1.28803 -48.7877 -4.47447 24.8219 -78.8005 -49.3826 -80.1118 -10.5924 TIMING: 47612000 CPU: 86487.2, 0.00970418/step Wall: 86487.2, 0.00970418/step, 6.4371 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47612000 1905.4571 10469.7404 6900.4887 96.6098 -81128.4329 479.6863 0.0000 0.0000 24421.4403 -36855.0102 310.3508 -61276.4505 -36661.1725 311.1614 -149.9126 -114.8576 349524.2289 9.2800 8.8074 LDB: ============= START OF LOAD BALANCING ============== 86490.4 LDB: ============== END OF LOAD BALANCING =============== 86490.4 LDB: =============== DONE WITH MIGRATION ================ 86490.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86490.8 LDB: Largest compute 132 load 0.044075 is 13.4% of average load 0.329755 LDB: Average compute 0.012432 is 3.8% of average load 0.329755 LDB: TIME 86490.8 LOAD: AVG 0.329755 MAX 0.35043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86490.8 LOAD: AVG 0.329755 MAX 0.35043 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86490.8 LOAD: AVG 0.329755 MAX 0.348505 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86490.8 LDB: =============== DONE WITH MIGRATION ================ 86490.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47612500 -80.2411 -455.178 -312.778 -455.178 64.1878 -250.304 -312.778 -250.304 -136.653 GPRESSURE: 47612500 -161.734 -305.142 -248.917 -416.774 -20.1339 -95.9366 -388.265 -322.502 81.1218 PRESSAVG: 47612500 14.2025 1.78859 -56.966 1.78859 52.0279 5.2109 -56.966 5.2109 32.1019 GPRESSAVG: 47612500 15.2025 3.54269 -59.132 1.90536 52.6316 5.20392 -56.6575 6.98184 31.6079 TIMING: 47612500 CPU: 86492.1, 0.00968554/step Wall: 86492.1, 0.00968554/step, 6.4234 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47612500 1884.1196 10440.5105 6870.8460 94.8687 -81435.8141 625.1311 0.0000 0.0000 24523.7130 -36996.6252 311.6505 -61520.3382 -36816.7972 310.2167 -50.9021 -33.5819 350633.1789 32.7774 33.1473 PRESSURE: 47613000 -665.411 -64.0452 42.1261 -64.0452 -258.95 531.418 42.1261 531.418 -448.555 GPRESSURE: 47613000 -675.441 108.225 125.506 24.7597 -184.687 409.548 73.4153 351.392 -477.995 PRESSAVG: 47613000 -68.3937 -51.674 -13.5373 -51.674 62.6395 -44.4747 -13.5373 -44.4747 -56.2935 GPRESSAVG: 47613000 -69.4447 -51.2638 -12.8551 -51.6095 62.4208 -43.9384 -16.2718 -44.1373 -56.5732 TIMING: 47613000 CPU: 86496.9, 0.00970899/step Wall: 86496.9, 0.00970899/step, 6.4376 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47613000 1950.7385 10477.9046 6896.6598 91.3234 -81267.3946 475.9436 0.0000 0.0000 24520.5713 -36854.2534 311.6106 -61374.8248 -36671.7285 309.3657 -457.6387 -446.0409 351551.1826 -20.6826 -21.1990 PRESSURE: 47613500 258.746 6.76949 -71.4891 6.76949 381.903 -183.099 -71.4891 -183.099 271.11 GPRESSURE: 47613500 217.521 -5.79249 -53.721 -38.2008 499.612 -208.592 -139.307 -162.862 281.453 PRESSAVG: 47613500 -86.7975 -41.0646 58.6773 -41.0646 26.4223 -29.9732 58.6773 -29.9732 -5.12216 GPRESSAVG: 47613500 -87.152 -39.4196 59.3631 -40.7584 26.5864 -29.5468 59.5652 -30.8853 -5.16522 TIMING: 47613500 CPU: 86501.8, 0.00963858/step Wall: 86501.8, 0.00963858/step, 6.38957 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47613500 1888.6389 10416.1910 6841.0310 85.3581 -81281.8084 527.7534 0.0000 0.0000 24428.5787 -37094.2573 310.4416 -61522.8360 -36911.7273 310.7261 303.9193 332.8619 350788.9740 -21.8324 -21.9103 LDB: ============= START OF LOAD BALANCING ============== 86505.9 LDB: ============== END OF LOAD BALANCING =============== 86505.9 LDB: =============== DONE WITH MIGRATION ================ 86505.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86506.3 LDB: Largest compute 100 load 0.047304 is 14.3% of average load 0.330875 LDB: Average compute 0.012437 is 3.8% of average load 0.330875 LDB: TIME 86506.3 LOAD: AVG 0.330875 MAX 0.355991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86506.3 LOAD: AVG 0.330875 MAX 0.355991 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86506.3 LOAD: AVG 0.330875 MAX 0.350099 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86506.3 LDB: =============== DONE WITH MIGRATION ================ 86506.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47614000 -386.858 89.9332 -156.635 89.9332 -169.002 254.45 -156.635 254.45 -504.546 GPRESSURE: 47614000 -233.047 95.0617 -228.242 168.221 -133.014 143.031 -32.8525 126.822 -569.48 PRESSAVG: 47614000 -24.9373 28.8273 -1.17674 28.8273 8.96682 -9.28434 -1.17674 -9.28434 -13.2638 GPRESSAVG: 47614000 -24.4471 29.5615 -1.28135 27.2443 6.82222 -8.79223 1.78632 -9.76194 -13.5771 TIMING: 47614000 CPU: 86506.6, 0.00970253/step Wall: 86506.6, 0.00970253/step, 6.43062 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47614000 1897.2842 10379.8552 6885.5215 79.7371 -81596.9317 716.8541 0.0000 0.0000 24352.1596 -37285.5201 309.4704 -61637.6796 -37109.2916 309.3591 -353.4688 -311.8472 351113.6071 -9.7448 -10.4006 PRESSURE: 47614500 330.205 -128.708 -136.936 -128.708 -370.123 -18.4435 -136.936 -18.4435 55.307 GPRESSURE: 47614500 251.326 13.5287 -146.79 -147.839 -395.944 -96.4497 -38.4485 -190.022 213.928 PRESSAVG: 47614500 -29.9183 -4.5632 68.3908 -4.5632 41.1574 7.11503 68.3908 7.11503 17.002 GPRESSAVG: 47614500 -31.9318 -4.41115 69.736 -6.26685 41.1654 6.28427 66.9446 6.62343 16.7805 TIMING: 47614500 CPU: 86511.5, 0.00968686/step Wall: 86511.5, 0.00968686/step, 6.41889 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47614500 1946.6936 10502.9285 6927.9480 92.1382 -81779.7606 879.8564 0.0000 0.0000 24417.6227 -37012.5732 310.3023 -61430.1959 -36833.0973 309.8431 5.1297 23.1031 350685.8728 9.4137 8.6714 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 231.221 -397.727 -285.282 -397.727 -56.7408 -4.37051 -285.282 -4.37051 18.6065 GPRESSURE: 47615000 244.609 -442.977 -89.1034 -78.3719 -16.0413 110.87 -332.852 -18.1017 8.013 PRESSAVG: 47615000 -25.281 2.84047 67.6811 2.84047 11.7788 0.672309 67.6811 0.672309 17.8285 GPRESSAVG: 47615000 -24.7963 2.06322 66.4942 4.55559 11.5995 0.324848 66.9888 1.0677 17.5766 TIMING: 47615000 CPU: 86516.4, 0.00981122/step Wall: 86516.4, 0.00981122/step, 6.49993 hours remaining, 3952.000000 MB of memory 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 1832.0249 10453.0823 6925.7025 99.4932 -81532.8988 680.7189 0.0000 0.0000 24455.7590 -37086.1180 310.7870 -61541.8770 -36906.6377 309.9239 64.3621 78.8601 349902.5342 1.4421 1.4599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47615000 LDB: ============= START OF LOAD BALANCING ============== 86521.5 LDB: ============== END OF LOAD BALANCING =============== 86521.5 LDB: =============== DONE WITH MIGRATION ================ 86521.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86521.9 LDB: Largest compute 2812 load 0.044521 is 13.4% of average load 0.331283 LDB: Average compute 0.012500 is 3.8% of average load 0.331283 LDB: TIME 86521.9 LOAD: AVG 0.331283 MAX 0.356843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86521.9 LOAD: AVG 0.331283 MAX 0.356843 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86521.9 LOAD: AVG 0.331283 MAX 0.350662 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86521.9 LDB: =============== DONE WITH MIGRATION ================ 86521.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47615500 126.165 -8.14761 -29.6088 -8.14761 517.854 -16.1829 -29.6088 -16.1829 -145.45 GPRESSURE: 47615500 368.254 -72.7801 -100.277 -141.579 222.586 -1.79151 11.0823 144.354 -80.644 PRESSAVG: 47615500 56.8206 -16.8055 -28.7281 -16.8055 -33.9264 47.9643 -28.7281 47.9643 26.7176 GPRESSAVG: 47615500 58.2365 -15.1329 -27.5031 -16.0973 -35.6549 49.8661 -28.0865 47.1299 27.9661 TIMING: 47615500 CPU: 86521.2, 0.00977406/step Wall: 86521.2, 0.00977406/step, 6.47396 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47615500 1920.0796 10430.0724 6895.5344 92.5581 -81374.5396 553.2906 0.0000 0.0000 24510.5665 -36972.4380 311.4835 -61483.0045 -36798.8533 310.7726 166.1898 170.0655 349375.1674 16.5373 16.8492 PRESSURE: 47616000 176.004 -109.001 -231.919 -109.001 237.055 -362.604 -231.919 -362.604 19.1886 GPRESSURE: 47616000 298.71 -275.46 -359.953 -107.555 236.918 -442.336 -133.78 -464.699 -55.4756 PRESSAVG: 47616000 -16.5916 -8.72987 -65.5917 -8.72987 -27.7731 10.1565 -65.5917 10.1565 4.17136 GPRESSAVG: 47616000 -16.2456 -10.168 -66.0059 -9.41991 -27.6455 9.2054 -65.5824 9.21478 4.10114 TIMING: 47616000 CPU: 86526.1, 0.0097087/step Wall: 86526.1, 0.0097087/step, 6.42932 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47616000 1892.1639 10445.7501 6878.4569 92.6259 -81477.2636 670.4380 0.0000 0.0000 24541.8554 -36955.9733 311.8811 -61497.8287 -36786.8308 310.3092 144.0824 160.0508 349670.0508 -13.3978 -13.2633 PRESSURE: 47616500 17.4243 195.068 170.071 195.068 562.688 -364.852 170.071 -364.852 -33.0268 GPRESSURE: 47616500 34.2409 134.413 -3.67026 113.353 472.485 -312.957 48.5054 -300.328 102.37 PRESSAVG: 47616500 -59.9981 16.2195 -45.794 16.2195 36.5708 4.4571 -45.794 4.4571 0.918971 GPRESSAVG: 47616500 -59.6372 16.4803 -45.2025 15.6931 35.0436 5.75301 -45.7574 6.19251 3.56928 TIMING: 47616500 CPU: 86531, 0.00972321/step Wall: 86531, 0.00972321/step, 6.43757 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47616500 1931.8397 10360.6375 6871.5063 89.4120 -81526.9886 801.9125 0.0000 0.0000 24295.7933 -37175.8874 308.7541 -61471.6807 -36997.8347 309.8583 182.3617 203.0320 349494.9528 -7.5028 -7.0081 LDB: ============= START OF LOAD BALANCING ============== 86537 LDB: ============== END OF LOAD BALANCING =============== 86537 LDB: =============== DONE WITH MIGRATION ================ 86537 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86537.4 LDB: Largest compute 100 load 0.046035 is 13.9% of average load 0.331904 LDB: Average compute 0.012487 is 3.8% of average load 0.331904 LDB: TIME 86537.4 LOAD: AVG 0.331904 MAX 0.358737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86537.4 LOAD: AVG 0.331904 MAX 0.358737 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86537.4 LOAD: AVG 0.331904 MAX 0.351323 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86537.4 LDB: =============== DONE WITH MIGRATION ================ 86537.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47617000 107.811 39.38 170.817 39.38 -313.503 -83.1054 170.817 -83.1054 -887.632 GPRESSURE: 47617000 300.94 -77.6208 273.2 -51.6378 -273.417 -54.1402 84.4211 15.2792 -1031.18 PRESSAVG: 47617000 3.73578 -61.5301 37.8127 -61.5301 8.95616 29.1978 37.8127 29.1978 19.5198 GPRESSAVG: 47617000 5.24399 -61.7376 38.8273 -60.0988 10.2411 29.7254 37.9309 27.9189 18.5471 TIMING: 47617000 CPU: 86535.8, 0.00974502/step Wall: 86535.8, 0.00974502/step, 6.45066 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47617000 1955.9015 10525.2856 6857.6216 93.3786 -81401.1449 625.0318 0.0000 0.0000 24307.0096 -37036.9162 308.8966 -61343.9259 -36850.8374 310.1987 -364.4414 -334.5522 349545.8843 10.7373 11.3441 PRESSURE: 47617500 -401.264 -224.549 -61.843 -224.549 241.477 -174.798 -61.843 -174.798 -412.827 GPRESSURE: 47617500 -363.787 -275.305 -32.2856 -110.96 237.292 -265.495 -148.536 56.8633 -382.228 PRESSAVG: 47617500 -50.0585 -11.7231 -12.3883 -11.7231 0.644241 20.8535 -12.3883 20.8535 9.23036 GPRESSAVG: 47617500 -52.0709 -15.0525 -12.3563 -11.6705 0.138556 20.8431 -16.0403 21.6862 10.4091 TIMING: 47617500 CPU: 86540.7, 0.00971809/step Wall: 86540.7, 0.00971809/step, 6.43149 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47617500 1960.9778 10346.5873 6829.5243 94.7506 -81435.5489 632.4405 0.0000 0.0000 24604.6591 -36966.6093 312.6792 -61571.2684 -36778.1015 310.7985 -190.8715 -169.5745 349441.9273 -13.3946 -13.8411 PRESSURE: 47618000 -89.8641 263.163 -198.842 263.163 -353.575 407.615 -198.842 407.615 -423.284 GPRESSURE: 47618000 -179.659 346.165 -163.116 223.298 -202.397 330.677 -168.475 370.983 -452.887 PRESSAVG: 47618000 30.0477 35.2115 -11.0759 35.2115 -31.272 5.59198 -11.0759 5.59198 -4.99831 GPRESSAVG: 47618000 29.5613 37.0691 -9.58954 35.4081 -31.1288 5.45373 -10.8066 6.8776 -3.49678 TIMING: 47618000 CPU: 86545.6, 0.00972765/step Wall: 86545.6, 0.00972765/step, 6.43646 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47618000 1947.3892 10407.3927 6932.6349 94.5016 -81419.5102 648.6973 0.0000 0.0000 24400.2286 -36988.6660 310.0813 -61388.8945 -36823.0915 310.7288 -288.9074 -278.3142 349890.9294 -2.0742 -1.6881 PRESSURE: 47618500 -246.543 191.058 -318.867 191.058 140.577 -164.716 -318.867 -164.716 21.3585 GPRESSURE: 47618500 -380.122 228.104 -286.299 210.759 260.808 -185.561 -347.006 -136.977 2.48191 PRESSAVG: 47618500 -52.3626 1.31429 -28.3133 1.31429 43.6755 -11.1469 -28.3133 -11.1469 -0.682009 GPRESSAVG: 47618500 -52.3423 -0.415204 -29.1332 0.410781 42.3166 -12.7652 -28.6818 -12.1533 -0.826149 TIMING: 47618500 CPU: 86550.4, 0.00971955/step Wall: 86550.4, 0.00971955/step, 6.42975 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47618500 1882.3112 10424.8949 6899.1689 97.7779 -81495.1836 658.5690 0.0000 0.0000 24353.8923 -37178.5694 309.4924 -61532.4617 -37007.4488 310.1093 -28.2025 -38.9440 351110.1845 -3.1231 -3.6173 LDB: ============= START OF LOAD BALANCING ============== 86552.6 LDB: ============== END OF LOAD BALANCING =============== 86552.6 LDB: =============== DONE WITH MIGRATION ================ 86552.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86553 LDB: Largest compute 132 load 0.043726 is 13.3% of average load 0.329298 LDB: Average compute 0.012445 is 3.8% of average load 0.329298 LDB: TIME 86553 LOAD: AVG 0.329298 MAX 0.350971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86553 LOAD: AVG 0.329298 MAX 0.350971 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86553 LOAD: AVG 0.329298 MAX 0.348808 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86553 LDB: =============== DONE WITH MIGRATION ================ 86553 Info: useSync: 1 useProxySync: 0 PRESSURE: 47619000 -385.733 255.784 -17.9429 255.784 -398.609 361.514 -17.9429 361.514 -162.652 GPRESSURE: 47619000 -418.498 70.8394 -65.2119 79.1292 -360.412 186.57 22.8487 253.427 -114.484 PRESSAVG: 47619000 -25.886 11.7586 -8.29136 11.7586 31.6189 5.25875 -8.29136 5.25875 -25.9352 GPRESSAVG: 47619000 -24.6611 11.5969 -8.41902 11.4475 33.0783 3.94238 -5.45451 5.64285 -25.1417 TIMING: 47619000 CPU: 86555.3, 0.00972722/step Wall: 86555.3, 0.00972722/step, 6.43348 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47619000 1918.9312 10342.1959 6872.7840 89.3638 -81051.4170 287.7900 0.0000 0.0000 24514.2470 -37026.1050 311.5302 -61540.3520 -36850.5020 310.3687 -315.6645 -297.7979 350067.5163 -6.7341 -5.5748 PRESSURE: 47619500 60.9559 -50.1406 51.1803 -50.1406 253.843 221.652 51.1803 221.652 262.521 GPRESSURE: 47619500 -23.4269 -25.9184 7.98883 -134.39 354.7 167.829 18.4654 161.598 379.865 PRESSAVG: 47619500 -60.2208 32.5664 -33.2341 32.5664 42.3116 -18.7477 -33.2341 -18.7477 16.8133 GPRESSAVG: 47619500 -59.549 34.711 -34.6155 32.6322 43.1158 -19.7438 -34.6555 -16.3744 15.3607 TIMING: 47619500 CPU: 86560.1, 0.00967859/step Wall: 86560.1, 0.00967859/step, 6.39997 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47619500 1926.2132 10468.5274 6858.4331 101.4794 -81622.0785 736.1620 0.0000 0.0000 24549.8147 -36981.4487 311.9822 -61531.2634 -36798.1155 310.4820 192.4401 237.0460 350668.6682 -0.3653 -0.3575 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 174.82 411.062 -15.1357 411.062 271.326 59.0405 -15.1357 59.0405 -154.094 GPRESSURE: 47620000 235.414 285.188 267.358 297.26 440.914 191.26 -247.01 197.102 -366.905 PRESSAVG: 47620000 -62.7607 7.02611 -37.0148 7.02611 -15.537 -15.772 -37.0148 -15.772 -9.09043 GPRESSAVG: 47620000 -62.1971 7.31292 -37.4231 8.26931 -16.4382 -12.9276 -34.4682 -18.8682 -9.56146 TIMING: 47620000 CPU: 86565, 0.00969031/step Wall: 86565, 0.00969031/step, 6.40637 hours remaining, 3952.000000 MB of memory 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 1916.8535 10547.7521 6904.6374 106.5953 -81650.9245 572.6927 0.0000 0.0000 24349.2353 -37253.1584 309.4333 -61602.3936 -37080.6475 310.5049 97.3510 103.1406 349059.3333 -29.1294 -29.3989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47620000 LDB: ============= START OF LOAD BALANCING ============== 86568.1 LDB: ============== END OF LOAD BALANCING =============== 86568.1 LDB: =============== DONE WITH MIGRATION ================ 86568.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86568.5 LDB: Largest compute 100 load 0.044428 is 13.4% of average load 0.330469 LDB: Average compute 0.012450 is 3.8% of average load 0.330469 LDB: TIME 86568.5 LOAD: AVG 0.330469 MAX 0.355888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86568.5 LOAD: AVG 0.330469 MAX 0.355888 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86568.5 LOAD: AVG 0.330469 MAX 0.349928 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86568.5 LDB: =============== DONE WITH MIGRATION ================ 86568.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47620500 9.79936 -26.5461 198.281 -26.5461 305.721 97.5059 198.281 97.5059 568.242 GPRESSURE: 47620500 104.227 107.18 300.667 39.0446 349.94 179.421 331.727 158.091 489.044 PRESSAVG: 47620500 33.8354 13.7509 2.11382 13.7509 -0.41395 -11.7461 2.11382 -11.7461 19.7641 GPRESSAVG: 47620500 36.1231 14.1538 3.44148 13.0983 -1.08066 -10.3668 1.34813 -12.1456 20.9033 TIMING: 47620500 CPU: 86569.8, 0.00972466/step Wall: 86569.8, 0.00972466/step, 6.42773 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47620500 1896.2248 10439.2483 6918.4460 87.9116 -81500.1703 488.2097 0.0000 0.0000 24401.7509 -37268.3790 310.1006 -61670.1299 -37089.8119 308.7781 294.5873 314.4037 349462.6628 17.7285 18.6486 PRESSURE: 47621000 42.1931 -106.389 184.29 -106.389 57.1641 -115.641 184.29 -115.641 334.851 GPRESSURE: 47621000 172.66 -107.888 120.158 -70.2351 165.667 -136.724 128.927 -132.949 159.661 PRESSAVG: 47621000 6.26189 20.1519 10.3755 20.1519 9.54336 12.6121 10.3755 12.6121 21.1649 GPRESSAVG: 47621000 6.35595 21.998 8.04977 20.1689 8.72898 11.9198 12.5322 12.1166 21.0683 TIMING: 47621000 CPU: 86574.7, 0.00970763/step Wall: 86574.7, 0.00970763/step, 6.41513 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47621000 1858.4501 10379.0538 6915.5339 84.8363 -81269.1888 553.1719 0.0000 0.0000 24604.4186 -36873.7241 312.6762 -61478.1427 -36701.7648 310.8679 144.7361 165.9959 349672.8195 12.3234 12.0511 PRESSURE: 47621500 266.76 -278.752 -193.26 -278.752 -119.135 92.2336 -193.26 92.2336 62.5362 GPRESSURE: 47621500 363.731 -176.197 -279.828 -240.407 -101.127 -3.33807 -321.564 434.812 -18.9072 PRESSAVG: 47621500 8.39931 10.7135 -9.74376 10.7135 -18.0812 -41.9659 -9.74376 -41.9659 -0.153725 GPRESSAVG: 47621500 9.60326 10.6691 -7.85037 11.8299 -16.7283 -40.6704 -10.8436 -40.467 -0.221128 TIMING: 47621500 CPU: 86579.6, 0.00975683/step Wall: 86579.6, 0.00975683/step, 6.44628 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47621500 1882.5523 10431.3745 6869.9776 85.8484 -81554.9970 802.3950 0.0000 0.0000 24482.6018 -37000.2473 311.1281 -61482.8491 -36817.5670 311.0143 70.0538 81.2325 349227.1621 -3.2785 -2.4487 LDB: ============= START OF LOAD BALANCING ============== 86583.7 LDB: ============== END OF LOAD BALANCING =============== 86583.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86583.7 LDB: ============= START OF LOAD BALANCING ============== 86584.1 LDB: Largest compute 2528 load 0.046251 is 14.0% of average load 0.331405 LDB: Average compute 0.012477 is 3.8% of average load 0.331405 LDB: TIME 86584.1 LOAD: AVG 0.331405 MAX 0.361699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86584.1 LOAD: AVG 0.331405 MAX 0.361699 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86584.1 LOAD: AVG 0.331405 MAX 0.351022 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86584.1 LDB: =============== DONE WITH MIGRATION ================ 86584.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47622000 -260.695 -42.2623 179.086 -42.2623 424.396 158.629 179.086 158.629 -281.237 GPRESSURE: 47622000 -246.378 49.7514 289.01 -148.017 452.498 55.2435 -71.78 94.1699 -334.711 PRESSAVG: 47622000 -38.2248 5.84605 -26.5718 5.84605 14.748 -14.3541 -26.5718 -14.3541 35.4275 GPRESSAVG: 47622000 -40.654 7.42853 -25.8346 3.70642 13.2912 -15.1587 -25.5851 -14.9821 35.9372 TIMING: 47622000 CPU: 86584.4, 0.00977665/step Wall: 86584.4, 0.00977665/step, 6.45802 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47622000 1901.7166 10584.3094 6891.6255 98.6569 -81392.2577 424.9716 0.0000 0.0000 24471.5102 -37019.4675 310.9871 -61490.9777 -36842.2269 310.6940 -39.1788 -42.8637 350294.0685 3.9835 2.8581 PRESSURE: 47622500 -846.531 -299.018 137.436 -299.018 -489.356 -78.637 137.436 -78.637 -743.776 GPRESSURE: 47622500 -904.409 -215.783 146.578 -387.697 -402.068 -127.3 300.123 -128.377 -725.115 PRESSAVG: 47622500 30.7623 -1.85232 17.3636 -1.85232 0.609746 -46.9543 17.3636 -46.9543 4.20963 GPRESSAVG: 47622500 32.4707 -2.34942 17.0177 -0.374684 1.53893 -47.2577 20.0645 -45.7832 3.04761 TIMING: 47622500 CPU: 86589.3, 0.00974163/step Wall: 86589.3, 0.00974163/step, 6.43354 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47622500 1951.9144 10480.1877 6912.1533 96.8661 -81465.8960 512.3898 0.0000 0.0000 24600.2867 -36912.0981 312.6236 -61512.3848 -36728.8254 311.3632 -693.2212 -677.1973 350637.3116 11.8606 12.3524 PRESSURE: 47623000 -119.47 101.187 -330.698 101.187 -38.0229 -395.172 -330.698 -395.172 -170.962 GPRESSURE: 47623000 113.619 14.423 -271.945 -49.7779 -112.577 -421.915 -314.491 -250.698 -220.128 PRESSAVG: 47623000 12.9404 -27.1419 110.266 -27.1419 26.2907 9.8066 110.266 9.8066 6.62835 GPRESSAVG: 47623000 12.9122 -27.1951 109.984 -25.6363 26.7885 10.5592 109.542 10.9973 5.93941 TIMING: 47623000 CPU: 86594.2, 0.00971294/step Wall: 86594.2, 0.00971294/step, 6.41324 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47623000 1930.1602 10424.0067 6882.4029 86.9992 -81348.5802 548.3840 0.0000 0.0000 24316.0969 -37160.5304 309.0121 -61476.6273 -36978.7770 310.8326 -109.4851 -73.0287 350442.1805 15.2865 15.2134 LDB: ============= START OF LOAD BALANCING ============== 86599.3 LDB: ============== END OF LOAD BALANCING =============== 86599.3 LDB: =============== DONE WITH MIGRATION ================ 86599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86599.7 LDB: Largest compute 2503 load 0.043767 is 13.3% of average load 0.330019 LDB: Average compute 0.012452 is 3.8% of average load 0.330019 LDB: TIME 86599.7 LOAD: AVG 0.330019 MAX 0.35328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86599.7 LOAD: AVG 0.330019 MAX 0.35328 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86599.7 LOAD: AVG 0.330019 MAX 0.34854 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86599.7 LDB: =============== DONE WITH MIGRATION ================ 86599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47623500 -96.0472 218.72 -280.858 218.72 -297.935 108.866 -280.858 108.866 -332.572 GPRESSURE: 47623500 -97.4606 164.033 -214.57 151.534 -339.664 135.008 -258.252 236.299 -252.451 PRESSAVG: 47623500 15.5379 -11.7018 -27.6406 -11.7018 -32.8275 58.6351 -27.6406 58.6351 -6.75149 GPRESSAVG: 47623500 14.2956 -11.4661 -28.0041 -12.6613 -32.9902 62.1787 -26.8833 59.8836 -5.15985 TIMING: 47623500 CPU: 86599, 0.00970331/step Wall: 86599, 0.00970331/step, 6.40553 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47623500 1887.8457 10491.4314 6866.4862 91.5226 -81251.2206 492.0864 0.0000 0.0000 24163.9464 -37257.9020 307.0786 -61421.8484 -37079.7792 310.1516 -242.1849 -229.8586 350101.7455 -8.0137 -7.9515 PRESSURE: 47624000 655.298 116.268 -54.0189 116.268 651.726 -362.842 -54.0189 -362.842 211.351 GPRESSURE: 47624000 632.109 205.193 59.3462 69.1616 764.074 -421.283 -147.998 -195.913 214.058 PRESSAVG: 47624000 33.1607 27.3267 59.6025 27.3267 -22.4361 -13.1916 59.6025 -13.1916 5.31954 GPRESSAVG: 47624000 34.7065 28.3532 59.2248 27.3665 -23.2703 -13.7863 55.7968 -14.1733 4.75486 TIMING: 47624000 CPU: 86603.8, 0.00962284/step Wall: 86603.8, 0.00962284/step, 6.35107 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47624000 1875.9748 10497.4918 6887.4679 86.9127 -81729.0364 764.5539 0.0000 0.0000 24386.8445 -37229.7907 309.9112 -61616.6352 -37056.7614 308.9960 506.1252 536.7470 349353.3803 5.3481 5.3970 PRESSURE: 47624500 -260.373 -107.449 -221.055 -107.449 -91.3509 -278.321 -221.055 -278.321 -136.646 GPRESSURE: 47624500 -390.929 -43.3006 -68.1801 -117.854 -85.1026 -277.691 -267.453 -215.539 67.8786 PRESSAVG: 47624500 50.9002 10.3042 33.9671 10.3042 14.4852 65.6948 33.9671 65.6948 28.0615 GPRESSAVG: 47624500 49.865 10.9737 33.741 12.2972 13.8817 65.3453 33.6212 66.826 27.7407 TIMING: 47624500 CPU: 86608.7, 0.00970667/step Wall: 86608.7, 0.00970667/step, 6.40505 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47624500 1973.2116 10547.1477 6877.5647 104.3087 -81878.8662 767.0805 0.0000 0.0000 24224.7676 -37384.7854 307.8515 -61609.5529 -37221.6101 309.8835 -162.7899 -136.0511 349092.9160 31.1490 30.4958 LDB: ============= START OF LOAD BALANCING ============== 86614.8 LDB: ============== END OF LOAD BALANCING =============== 86614.8 LDB: =============== DONE WITH MIGRATION ================ 86614.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86615.2 LDB: Largest compute 2465 load 0.044029 is 13.3% of average load 0.332091 LDB: Average compute 0.012516 is 3.8% of average load 0.332091 LDB: TIME 86615.2 LOAD: AVG 0.332091 MAX 0.353148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86615.2 LOAD: AVG 0.332091 MAX 0.353148 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86615.2 LOAD: AVG 0.332091 MAX 0.351571 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86615.2 LDB: =============== DONE WITH MIGRATION ================ 86615.2 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 139.657 -270.917 330.552 -270.917 30.1417 -278.764 330.552 -278.764 -296.38 GPRESSURE: 47625000 189.133 -315.608 368.802 -155.962 -62.4912 -137.441 62.0961 -228.953 -186.889 PRESSAVG: 47625000 50.6051 3.08847 -30.8598 3.08847 -66.5113 -10.8765 -30.8598 -10.8765 -5.78774 GPRESSAVG: 47625000 49.3663 1.45601 -32.527 4.37787 -67.5746 -11.6007 -30.9862 -10.8416 -4.62704 TIMING: 47625000 CPU: 86613.6, 0.00980895/step Wall: 86613.6, 0.00980896/step, 6.47119 hours remaining, 3952.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47625000 1906.4391 10523.4943 6901.2075 94.0831 -81552.3962 628.3566 0.0000 0.0000 24161.6599 -37337.1557 307.0495 -61498.8156 -37172.1274 309.2004 -42.1940 -20.0824 349593.7437 -7.2313 -7.6118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47625000 PRESSURE: 47625500 276.431 -172.144 130.298 -172.144 626.334 10.1654 130.298 10.1654 965.452 GPRESSURE: 47625500 274.152 -158.457 221.764 -163.949 773.434 -103.608 77.1643 -121.176 872.975 PRESSAVG: 47625500 10.5767 -40.1038 39.1815 -40.1038 -31.2525 -48.2462 39.1815 -48.2462 -9.66379 GPRESSAVG: 47625500 10.7284 -39.8684 40.3821 -38.953 -31.6568 -47.8533 39.6147 -46.9111 -9.05296 TIMING: 47625500 CPU: 86618.5, 0.00972345/step Wall: 86618.5, 0.00972345/step, 6.41342 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47625500 1896.6135 10417.0142 6952.1025 100.4180 -81871.9929 1077.3760 0.0000 0.0000 24158.5369 -37269.9318 307.0098 -61428.4687 -37090.1535 310.0959 622.7394 640.1871 349957.6681 -10.1132 -9.9938 PRESSURE: 47626000 -170.089 -74.8813 -405.123 -74.8813 185.352 159.035 -405.123 159.035 -279.431 GPRESSURE: 47626000 -209.538 -43.6661 -362.548 -36.0125 246.003 -18.922 -473.187 187.836 -238.58 PRESSAVG: 47626000 64.996 14.1556 -35.7563 14.1556 0.890526 -42.3122 -35.7563 -42.3122 4.24942 GPRESSAVG: 47626000 63.3935 14.8068 -35.9315 13.7622 1.22732 -43.0856 -34.8901 -43.6375 4.19084 TIMING: 47626000 CPU: 86623.3, 0.00971595/step Wall: 86623.3, 0.00971594/step, 6.40713 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47626000 1936.7232 10484.7464 6847.2210 95.0118 -81554.7297 600.3863 0.0000 0.0000 24300.3642 -37290.2768 308.8122 -61590.6410 -37112.0767 310.1336 -88.0559 -67.3720 349530.0874 23.3786 22.9372 PRESSURE: 47626500 -460.725 48.2325 -133.987 48.2325 46.9567 -210.428 -133.987 -210.428 -75.9093 GPRESSURE: 47626500 -555.638 57.1196 -165.544 82.6947 123.97 -105.427 -174.292 -385.27 -39.3498 PRESSAVG: 47626500 55.6346 -12.1317 11.3342 -12.1317 -82.4846 -34.1402 11.3342 -34.1402 -17.8633 GPRESSAVG: 47626500 52.9819 -13.8365 12.4269 -12.9726 -81.5427 -34.2021 10.9118 -34.6793 -16.192 TIMING: 47626500 CPU: 86628.2, 0.0097069/step Wall: 86628.2, 0.0097069/step, 6.39982 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47626500 1848.3997 10422.8825 6883.0866 92.3732 -81268.5546 498.1414 0.0000 0.0000 24381.1412 -37142.5300 309.8387 -61523.6712 -36961.4457 309.6390 -163.2259 -157.0060 350141.6166 -14.9045 -14.9176 LDB: ============= START OF LOAD BALANCING ============== 86630.4 LDB: ============== END OF LOAD BALANCING =============== 86630.4 LDB: =============== DONE WITH MIGRATION ================ 86630.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86630.7 LDB: Largest compute 2523 load 0.044246 is 13.4% of average load 0.329436 LDB: Average compute 0.012485 is 3.8% of average load 0.329436 LDB: TIME 86630.7 LOAD: AVG 0.329436 MAX 0.355607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86630.7 LOAD: AVG 0.329436 MAX 0.355607 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86630.7 LOAD: AVG 0.329436 MAX 0.348181 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86630.7 LDB: =============== DONE WITH MIGRATION ================ 86630.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47627000 -78.4538 -191.579 -14.2887 -191.579 38.4592 -73.621 -14.2887 -73.621 -277.547 GPRESSURE: 47627000 -42.1074 -62.4142 -186.961 -192.932 94.2389 -69.424 34.8724 -66.493 -274.789 PRESSAVG: 47627000 54.774 -29.2567 25.1657 -29.2567 -13.2086 -3.89349 25.1657 -3.89349 16.036 GPRESSAVG: 47627000 55.7061 -27.905 23.3456 -27.5191 -14.7851 -2.08951 23.5832 -3.26963 15.9343 TIMING: 47627000 CPU: 86633.1, 0.00979006/step Wall: 86633.1, 0.00979006/step, 6.45328 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47627000 1931.4802 10335.5858 6848.2040 90.5765 -81470.7136 478.5950 0.0000 0.0000 24471.8756 -37314.3965 310.9918 -61786.2721 -37147.2894 310.1239 -105.8471 -74.2192 349829.4686 19.2005 18.9518 PRESSURE: 47627500 484.99 -134.107 215.332 -134.107 -61.5992 92.04 215.332 92.04 -37.0337 GPRESSURE: 47627500 455.727 -227.047 219.96 -168.511 20.503 119.62 132.433 69.0502 -27.2237 PRESSAVG: 47627500 -44.0089 11.5962 -18.0171 11.5962 19.3894 -3.83795 -18.0171 -3.83795 -4.22632 GPRESSAVG: 47627500 -44.1433 12.6948 -18.3667 10.2871 18.3434 -3.63975 -18.594 -4.44883 -4.8033 TIMING: 47627500 CPU: 86638, 0.00983156/step Wall: 86638, 0.00983156/step, 6.47927 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47627500 1912.0118 10419.7921 6843.7720 75.9503 -81486.6735 687.2245 0.0000 0.0000 24378.4163 -37169.5065 309.8041 -61547.9227 -37005.2127 309.5816 128.7858 149.6687 350659.3229 -9.6153 -10.2011 PRESSURE: 47628000 13.115 -508.774 -23.2459 -508.774 -27.3091 -200.529 -23.2459 -200.529 -619.013 GPRESSURE: 47628000 -20.7807 -384.635 -116.732 -403.37 -8.81687 -112.445 -95.6095 -182.022 -524.747 PRESSAVG: 47628000 -27.5379 -48.3524 -52.9759 -48.3524 39.6308 -30.5336 -52.9759 -30.5336 -13.1247 GPRESSAVG: 47628000 -29.05 -48.3776 -52.0334 -47.711 40.0827 -30.008 -54.191 -30.716 -14.6768 TIMING: 47628000 CPU: 86642.9, 0.00981244/step Wall: 86642.9, 0.00981244/step, 6.4653 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47628000 1944.9968 10481.9466 6855.4752 102.4396 -81636.1526 777.2196 0.0000 0.0000 24548.6968 -36925.3780 311.9680 -61474.0748 -36754.7022 310.0900 -211.0690 -184.7815 350887.6100 -0.3439 -1.2147 LDB: ============= START OF LOAD BALANCING ============== 86646.1 LDB: ============== END OF LOAD BALANCING =============== 86646.1 LDB: =============== DONE WITH MIGRATION ================ 86646.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86646.5 LDB: Largest compute 100 load 0.044547 is 13.5% of average load 0.329656 LDB: Average compute 0.012458 is 3.8% of average load 0.329656 LDB: TIME 86646.5 LOAD: AVG 0.329656 MAX 0.357442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86646.5 LOAD: AVG 0.329656 MAX 0.357442 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86646.5 LOAD: AVG 0.329656 MAX 0.347616 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86646.5 LDB: =============== DONE WITH MIGRATION ================ 86646.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47628500 -334.851 196.956 -87.8427 196.956 -277.835 13.2662 -87.8427 13.2662 -580.675 GPRESSURE: 47628500 -262.288 22.9909 -67.0516 292.098 -238.235 78.9952 -165.571 17.0614 -659.139 PRESSAVG: 47628500 -2.6856 10.1245 -25.3628 10.1245 36.2839 -29.6116 -25.3628 -29.6116 7.16708 GPRESSAVG: 47628500 -3.08458 9.55405 -26.0124 9.77496 36.8247 -29.3532 -26.843 -29.708 7.10451 TIMING: 47628500 CPU: 86647.8, 0.00990932/step Wall: 86647.8, 0.00990932/step, 6.52776 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47628500 1957.1909 10473.3004 6837.6337 81.2389 -81545.4092 626.0394 0.0000 0.0000 24477.9684 -37092.0374 311.0692 -61570.0059 -36912.7445 310.5686 -397.7869 -386.5537 350661.1028 13.5885 13.6149 PRESSURE: 47629000 -163.261 421.472 -434.569 421.472 -146.803 -301.416 -434.569 -301.416 -271.881 GPRESSURE: 47629000 -185.207 231.103 -462.578 199.149 -48.2676 -358.089 -518.851 -178.406 -251.15 PRESSAVG: 47629000 -44.8909 -5.60005 -69.0759 -5.60005 24.6251 10.7042 -69.0759 10.7042 -14.6527 GPRESSAVG: 47629000 -44.9614 -6.30853 -70.6981 -3.17095 25.1968 10.3011 -69.6816 10.9989 -13.9612 TIMING: 47629000 CPU: 86652.7, 0.00976197/step Wall: 86652.7, 0.00976197/step, 6.42934 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47629000 1919.5750 10451.5163 6887.7119 95.9526 -81254.4426 499.6418 0.0000 0.0000 24344.0325 -37056.0127 309.3671 -61400.0451 -36882.1507 310.6102 -193.9816 -161.5416 350713.1105 -11.6395 -11.2419 PRESSURE: 47629500 -677.745 492.401 -16.5112 492.401 300.306 -93.1203 -16.5112 -93.1203 401.922 GPRESSURE: 47629500 -647.902 359.706 23.7249 464.599 357.023 21.9449 48.3265 8.27164 434.157 PRESSAVG: 47629500 -59.6422 -28.2029 54.5392 -28.2029 73.1585 17.7745 54.5392 17.7745 20.6985 GPRESSAVG: 47629500 -60.9811 -26.5996 53.562 -26.8027 73.0243 18.2098 55.5445 19.0288 20.3953 TIMING: 47629500 CPU: 86657.6, 0.00977969/step Wall: 86657.6, 0.00977969/step, 6.43966 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47629500 1896.7986 10591.0721 6872.9575 87.9655 -81444.7836 673.5563 0.0000 0.0000 24543.2962 -36779.1374 311.8994 -61322.4335 -36607.6371 312.1587 8.1612 47.7593 350544.4519 11.4049 10.8128 LDB: ============= START OF LOAD BALANCING ============== 86661.8 LDB: ============== END OF LOAD BALANCING =============== 86661.8 LDB: =============== DONE WITH MIGRATION ================ 86661.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86662.2 LDB: Largest compute 2632 load 0.045252 is 13.7% of average load 0.330519 LDB: Average compute 0.012488 is 3.8% of average load 0.330519 LDB: TIME 86662.2 LOAD: AVG 0.330519 MAX 0.354813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86662.2 LOAD: AVG 0.330519 MAX 0.354813 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86662.2 LOAD: AVG 0.330519 MAX 0.34975 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86662.2 LDB: =============== DONE WITH MIGRATION ================ 86662.2 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 -102.64 242.775 -540.698 242.775 -290.594 -64.4115 -540.698 -64.4115 -287.436 GPRESSURE: 47630000 -125.824 229.855 -511.682 328.347 -240.536 -175.216 -528.197 -112.742 -268.082 PRESSAVG: 47630000 -82.3043 10.6836 -77.3922 10.6836 57.6311 -68.9329 -77.3922 -68.9329 -11.3464 GPRESSAVG: 47630000 -82.1918 7.9034 -75.9302 10.5098 56.9598 -69.8003 -79.5266 -68.6008 -9.96515 TIMING: 47630000 CPU: 86662.5, 0.00982211/step Wall: 86662.5, 0.00982211/step, 6.46622 hours remaining, 3952.000000 MB of memory 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 1912.7149 10614.9790 6923.8848 82.7475 -81443.4816 497.3253 0.0000 0.0000 24330.1093 -37081.7207 309.1902 -61411.8300 -36906.5912 311.2838 -226.8898 -211.4807 351245.9653 -12.0066 -11.7324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47630000 PRESSURE: 47630500 -198.174 -202.31 95.2568 -202.31 -388.433 30.987 95.2568 30.987 -393.007 GPRESSURE: 47630500 -191.962 -263.187 121.585 -95.1863 -384.733 -43.3468 76.9526 -77.8553 -326.512 PRESSAVG: 47630500 -16.8142 -15.9746 -14.1501 -15.9746 38.6085 -49.2517 -14.1501 -49.2517 -15.3957 GPRESSAVG: 47630500 -17.2474 -15.6579 -16.8195 -17.2469 36.6055 -46.7166 -13.6849 -46.9728 -14.0709 TIMING: 47630500 CPU: 86667.4, 0.00979212/step Wall: 86667.4, 0.00979212/step, 6.44512 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47630500 1984.5288 10587.5319 6881.3456 89.7936 -81253.6887 421.3215 0.0000 0.0000 24284.4992 -37004.6681 308.6106 -61289.1673 -36828.6604 310.4323 -326.5377 -301.0690 350758.8592 2.1329 1.7624 PRESSURE: 47631000 72.2483 -91.0155 6.8245 -91.0155 27.882 -459.004 6.8245 -459.004 -421.973 GPRESSURE: 47631000 173.794 -76.4784 -5.99643 -39.1884 -123.009 -433.662 -85.2948 -332.218 -323.224 PRESSAVG: 47631000 21.3005 -69.7039 -0.224188 -69.7039 -7.35127 -65.7892 -0.224188 -65.7892 14.3728 GPRESSAVG: 47631000 20.9526 -70.4434 0.195939 -67.8568 -8.002 -66.9069 -0.510846 -67.6034 14.5304 TIMING: 47631000 CPU: 86672.3, 0.00978835/step Wall: 86672.3, 0.00978835/step, 6.44128 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47631000 1870.9676 10467.1568 6874.9314 92.6261 -81482.0359 492.9228 0.0000 0.0000 24575.1621 -37108.2692 312.3044 -61683.4312 -36924.8864 311.0121 -107.2808 -90.8129 349881.1470 9.4407 9.1603 LDB: ============= START OF LOAD BALANCING ============== 86677.4 LDB: ============== END OF LOAD BALANCING =============== 86677.4 LDB: =============== DONE WITH MIGRATION ================ 86677.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86677.8 LDB: Largest compute 132 load 0.045244 is 13.7% of average load 0.330491 LDB: Average compute 0.012481 is 3.8% of average load 0.330491 LDB: TIME 86677.8 LOAD: AVG 0.330491 MAX 0.352204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86677.8 LOAD: AVG 0.330491 MAX 0.352204 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86677.8 LOAD: AVG 0.330491 MAX 0.349647 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86677.8 LDB: =============== DONE WITH MIGRATION ================ 86677.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47631500 -87.0525 -348.147 47.4148 -348.147 -884.65 123.847 47.4148 123.847 -538.449 GPRESSURE: 47631500 -16.6054 -228.481 33.224 -310.082 -713.604 120.3 77.9715 223.684 -618.351 PRESSAVG: 47631500 22.0661 -47.5976 -2.59488 -47.5976 33.2922 -1.23833 -2.59488 -1.23833 13.6578 GPRESSAVG: 47631500 22.1725 -44.8183 -3.53314 -48.8562 33.644 0.348417 -1.73921 -2.57285 13.6087 TIMING: 47631500 CPU: 86677.2, 0.00977345/step Wall: 86677.2, 0.00977345/step, 6.43011 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47631500 1926.8426 10417.1448 6892.9811 91.9248 -81506.6309 447.4307 0.0000 0.0000 24370.6029 -37359.7039 309.7048 -61730.3069 -37170.6704 309.9739 -503.3837 -449.5203 350685.6681 23.0054 23.1417 PRESSURE: 47632000 -710.983 226.49 426.659 226.49 -760.776 402.968 426.659 402.968 202.192 GPRESSURE: 47632000 -601.526 169.343 369.939 165.597 -662.434 278.923 341.586 373.081 65.1385 PRESSAVG: 47632000 -20.1922 -36.1427 27.0084 -36.1427 0.478566 -13.1364 27.0084 -13.1364 -18.5636 GPRESSAVG: 47632000 -18.8272 -38.8125 26.3503 -34.9335 0.137565 -13.4417 27.2889 -12.7041 -17.9991 TIMING: 47632000 CPU: 86682.1, 0.00976969/step Wall: 86682.1, 0.00976969/step, 6.42628 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47632000 1882.6915 10615.4616 6826.4641 87.7679 -81430.3934 390.0246 0.0000 0.0000 24313.0082 -37314.9755 308.9729 -61627.9837 -37137.4854 309.0564 -423.1890 -399.6070 350762.6827 -12.7591 -12.2296 PRESSURE: 47632500 -179.002 406.9 -83.0506 406.9 339.986 305.953 -83.0506 305.953 -144.196 GPRESSURE: 47632500 -152.696 209.345 -76.4546 311.457 325.572 401.761 -33.3531 361.219 -83.5314 PRESSAVG: 47632500 -71.6512 -50.823 10.3553 -50.823 36.9196 -13.3304 10.3553 -13.3304 -2.76593 GPRESSAVG: 47632500 -69.8595 -49.3174 10.7807 -51.0648 36.9485 -13.2733 11.2515 -12.7879 -2.38564 TIMING: 47632500 CPU: 86687, 0.0097601/step Wall: 86687, 0.0097601/step, 6.41862 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47632500 1893.7311 10485.9892 6841.5554 93.4211 -81454.2711 475.2495 0.0000 0.0000 24329.0940 -37335.2307 309.1773 -61664.3247 -37153.4520 309.2994 5.5960 29.7814 349845.0701 -12.4992 -11.7656 LDB: ============= START OF LOAD BALANCING ============== 86693.1 LDB: ============== END OF LOAD BALANCING =============== 86693.1 LDB: =============== DONE WITH MIGRATION ================ 86693.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86693.5 LDB: Largest compute 2631 load 0.045147 is 13.7% of average load 0.330575 LDB: Average compute 0.012520 is 3.8% of average load 0.330575 LDB: TIME 86693.5 LOAD: AVG 0.330575 MAX 0.360379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86693.5 LOAD: AVG 0.330575 MAX 0.360379 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86693.5 LOAD: AVG 0.330575 MAX 0.350206 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86693.5 LDB: =============== DONE WITH MIGRATION ================ 86693.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47633000 39.3355 -213.464 -354.449 -213.464 -343.649 158.485 -354.449 158.485 536.805 GPRESSURE: 47633000 57.8557 -255.742 -270.944 -179.995 -166.956 136.425 -190.351 10.0986 458.483 PRESSAVG: 47633000 0.609223 -49.3655 31.1237 -49.3655 80.6846 -1.69478 31.1237 -1.69478 -19.3969 GPRESSAVG: 47633000 1.76321 -49.0117 31.2461 -51.4711 81.2296 -1.92606 31.7284 -2.60619 -20.2857 TIMING: 47633000 CPU: 86691.9, 0.0098307/step Wall: 86691.9, 0.0098307/step, 6.46368 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47633000 1876.2729 10417.3357 6881.0924 85.1227 -81642.0703 645.9108 0.0000 0.0000 24431.6544 -37304.6816 310.4806 -61736.3360 -37114.2202 309.2210 77.4971 116.4610 350566.7226 20.6323 20.9024 PRESSURE: 47633500 68.2172 52.5126 179.948 52.5126 619.038 -423.633 179.948 -423.633 -91.2028 GPRESSURE: 47633500 183.888 -113.661 155.019 -17.7973 477.893 -521.996 262.431 -402.979 -40.5759 PRESSAVG: 47633500 10.4911 -19.0735 22.3716 -19.0735 44.0596 -30.5143 22.3716 -30.5143 0.253584 GPRESSAVG: 47633500 10.8899 -20.0525 21.6999 -19.9684 41.8325 -30.831 21.982 -30.0387 1.53144 TIMING: 47633500 CPU: 86696.8, 0.00978887/step Wall: 86696.8, 0.00978887/step, 6.43482 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47633500 1897.8345 10493.7124 6849.9098 87.8365 -81568.4205 540.7470 0.0000 0.0000 24475.3468 -37223.0334 311.0359 -61698.3802 -37041.3696 309.9322 198.6842 207.0686 349497.8460 18.2681 18.0846 PRESSURE: 47634000 -487.47 225.631 -355.165 225.631 -75.4494 -536.846 -355.165 -536.846 -736.594 GPRESSURE: 47634000 -400.425 240.078 -384.657 115.653 -145.741 -340.965 -300.668 -443.405 -628.868 PRESSAVG: 47634000 -36.7853 6.18614 -27.3308 6.18614 19.5554 -63.5902 -27.3308 -63.5902 -7.09242 GPRESSAVG: 47634000 -38.4769 7.83403 -27.2213 6.62149 19.2773 -62.3763 -25.1671 -62.7739 -7.87147 TIMING: 47634000 CPU: 86701.7, 0.00977488/step Wall: 86701.7, 0.00977488/step, 6.42427 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47634000 1936.9987 10552.9864 6888.5207 92.2526 -81661.2912 614.1560 0.0000 0.0000 24476.2442 -37100.1326 311.0473 -61576.3767 -36921.3785 310.0889 -433.1709 -391.6779 349170.4931 -8.1074 -9.0237 PRESSURE: 47634500 -133.107 -103.685 226.905 -103.685 165.983 6.75934 226.905 6.75934 622.217 GPRESSURE: 47634500 -59.5252 -82.2589 276.423 -152.069 169.108 140.738 370.036 160.389 585.427 PRESSAVG: 47634500 -34.1016 34.8623 -35.2394 34.8623 35.5389 -14.4255 -35.2394 -14.4255 -27.6419 GPRESSAVG: 47634500 -35.2628 33.776 -34.965 36.2132 36.7467 -16.208 -35.6953 -15.5308 -26.766 TIMING: 47634500 CPU: 86706.5, 0.00971404/step Wall: 86706.5, 0.00971404/step, 6.38293 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47634500 1899.7551 10417.5923 6941.8473 89.1738 -81442.0939 606.5584 0.0000 0.0000 24555.0149 -36932.1521 312.0483 -61487.1670 -36744.1467 311.2463 218.3644 231.6699 350957.5755 -8.7349 -8.4274 LDB: ============= START OF LOAD BALANCING ============== 86708.7 LDB: ============== END OF LOAD BALANCING =============== 86708.7 LDB: =============== DONE WITH MIGRATION ================ 86708.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86709.1 LDB: Largest compute 77 load 0.043850 is 13.3% of average load 0.329048 LDB: Average compute 0.012398 is 3.8% of average load 0.329048 LDB: TIME 86709.1 LOAD: AVG 0.329048 MAX 0.351386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86709.1 LOAD: AVG 0.329048 MAX 0.351386 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86709.1 LOAD: AVG 0.329048 MAX 0.348505 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86709.1 LDB: =============== DONE WITH MIGRATION ================ 86709.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47635000 WRITING COORDINATES TO RESTART FILE AT STEP 47635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47635000 -32.5897 -135.785 -148.875 -135.785 -353.118 344.959 -148.875 344.959 -45.9442 GPRESSURE: 47635000 -149.175 -93.1798 -143.57 -48.5474 -258.194 165.545 -149.495 340.967 -52.5835 PRESSAVG: 47635000 -44.1236 42.7844 -9.1411 42.7844 62.0578 -55.4767 -9.1411 -55.4767 5.19338 GPRESSAVG: 47635000 -44.2584 44.2256 -8.18121 43.4815 60.3966 -54.593 -8.67554 -56.9802 5.94104 TIMING: 47635000 CPU: 86711.4, 0.00974763/step Wall: 86711.4, 0.00974763/step, 6.40365 hours remaining, 3952.000000 MB of memory 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 1908.8229 10434.1790 6891.6816 97.6202 -81684.9268 629.4086 0.0000 0.0000 24528.2691 -37194.9454 311.7084 -61723.2145 -37023.2327 310.0322 -143.8839 -153.3174 350021.3280 7.7092 7.3597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47635000 PRESSURE: 47635500 3.47288 -113.531 -163.134 -113.531 -4.67434 37.595 -163.134 37.595 102.358 GPRESSURE: 47635500 67.2829 99.827 -175.056 -79.4367 23.2919 200.812 -73.2132 -3.91371 97.1571 PRESSAVG: 47635500 -28.2032 38.7968 -30.3322 38.7968 13.1881 -23.4814 -30.3322 -23.4814 11.0694 GPRESSAVG: 47635500 -26.7566 36.9368 -32.2429 40.5943 12.1202 -24.0047 -29.6816 -21.8392 8.58892 TIMING: 47635500 CPU: 86716.2, 0.00971264/step Wall: 86716.2, 0.00971264/step, 6.37932 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47635500 1899.3698 10358.9477 6914.6072 100.7112 -81804.4682 646.9731 0.0000 0.0000 24284.4001 -37599.4592 308.6093 -61883.8593 -37421.5610 309.2374 33.7190 62.5773 350442.8300 -1.3152 -2.0158 PRESSURE: 47636000 183.754 -20.9509 147.009 -20.9509 270.602 55.4241 147.009 55.4241 -269.176 GPRESSURE: 47636000 227.444 -109.413 144.403 -66.0711 271.619 176.365 309.071 25.109 -224.119 PRESSAVG: 47636000 42.8096 14.0831 -90.6364 14.0831 -23.5929 -59.2056 -90.6364 -59.2056 9.30855 GPRESSAVG: 47636000 41.9139 15.3136 -88.9538 16.0051 -21.8886 -59.3295 -90.4468 -58.7053 9.77458 TIMING: 47636000 CPU: 86721.1, 0.00971902/step Wall: 86721.1, 0.00971902/step, 6.38215 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47636000 1900.6641 10359.3888 6890.4759 86.4989 -81405.5271 596.6873 0.0000 0.0000 24191.9444 -37379.8677 307.4344 -61571.8121 -37202.1135 307.6426 61.7264 91.6481 349887.6758 9.5084 9.9333 LDB: ============= START OF LOAD BALANCING ============== 86724.3 LDB: ============== END OF LOAD BALANCING =============== 86724.3 LDB: =============== DONE WITH MIGRATION ================ 86724.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86724.6 LDB: Largest compute 2515 load 0.046161 is 14.0% of average load 0.328852 LDB: Average compute 0.012452 is 3.8% of average load 0.328852 LDB: TIME 86724.7 LOAD: AVG 0.328852 MAX 0.365062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86724.7 LOAD: AVG 0.328852 MAX 0.365062 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86724.7 LOAD: AVG 0.328852 MAX 0.347714 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86724.7 LDB: =============== DONE WITH MIGRATION ================ 86724.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47636500 55.6271 171.222 416.534 171.222 496.288 -48.9512 416.534 -48.9512 547.927 GPRESSURE: 47636500 129.53 198.262 392.896 -15.3851 376.901 45.3302 574.344 -96.6175 657.216 PRESSAVG: 47636500 -25.2722 -21.425 22.8717 -21.425 11.1244 -49.1877 22.8717 -49.1877 -18.6171 GPRESSAVG: 47636500 -25.3906 -21.2638 21.9935 -21.973 9.98761 -48.7517 22.9397 -46.3105 -18.3293 TIMING: 47636500 CPU: 86726, 0.00972548/step Wall: 86726, 0.00972548/step, 6.38505 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47636500 1953.4497 10369.6116 6898.8978 77.5136 -81712.8363 999.1126 0.0000 0.0000 24177.2147 -37237.0364 307.2472 -61414.2510 -37056.0447 309.6701 366.6143 387.8820 350445.1713 -10.9217 -11.2441 PRESSURE: 47637000 -70.2509 17.4231 269.125 17.4231 -70.3415 34.1905 269.125 34.1905 -474.063 GPRESSURE: 47637000 -134.494 65.1411 131.06 184.97 -120.177 -24.957 370.8 -104.18 -350.036 PRESSAVG: 47637000 -17.8389 -55.6058 13.6591 -55.6058 -33.756 -54.0954 13.6591 -54.0954 1.16291 GPRESSAVG: 47637000 -18.5944 -54.3525 13.1496 -55.2734 -34.0711 -55.1658 11.9591 -57.2633 2.0852 TIMING: 47637000 CPU: 86730.8, 0.00965754/step Wall: 86730.8, 0.00965754/step, 6.3391 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47637000 1830.6342 10370.9407 6810.9268 102.0908 -81356.7533 470.5706 0.0000 0.0000 24497.0785 -37274.5117 311.3121 -61771.5903 -37100.4629 310.3462 -204.8852 -201.5690 350967.9609 -16.8107 -16.8601 PRESSURE: 47637500 -250.12 -67.4515 120.334 -67.4515 248.22 541.016 120.334 541.016 788.81 GPRESSURE: 47637500 -84.6191 30.3187 70.3554 -52.0802 295.476 392.972 202.408 545.841 642.094 PRESSAVG: 47637500 48.407 61.4267 -43.48 61.4267 17.8251 -30.4471 -43.48 -30.4471 -3.97623 GPRESSAVG: 47637500 48.5091 60.852 -42.9719 63.201 17.2677 -31.8307 -43.3027 -28.5721 -5.62395 TIMING: 47637500 CPU: 86735.6, 0.00964804/step Wall: 86735.6, 0.00964804/step, 6.33153 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47637500 1931.0001 10327.4964 6863.8500 90.2272 -81476.2070 675.3764 0.0000 0.0000 24402.4121 -37185.8448 310.1090 -61588.2569 -37011.2180 309.0664 262.3034 284.3168 350264.1198 20.7520 20.0509 LDB: ============= START OF LOAD BALANCING ============== 86739.7 LDB: ============== END OF LOAD BALANCING =============== 86739.7 LDB: =============== DONE WITH MIGRATION ================ 86739.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86740.1 LDB: Largest compute 2522 load 0.041970 is 12.7% of average load 0.330201 LDB: Average compute 0.012402 is 3.8% of average load 0.330201 LDB: TIME 86740.1 LOAD: AVG 0.330201 MAX 0.36211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86740.1 LOAD: AVG 0.330201 MAX 0.36211 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86740.1 LOAD: AVG 0.330201 MAX 0.349696 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86740.1 LDB: =============== DONE WITH MIGRATION ================ 86740.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47638000 282.161 -12.4988 208.171 -12.4988 -140.795 351.178 208.171 351.178 407.053 GPRESSURE: 47638000 334.23 -52.3705 139.524 -101.181 -160.554 276.192 121.035 256.571 470.119 PRESSAVG: 47638000 8.98195 29.2932 24.8128 29.2932 -23.2382 32.8029 24.8128 32.8029 -1.56849 GPRESSAVG: 47638000 7.54209 26.9085 25.2989 30.0392 -21.971 32.0566 24.833 31.6363 0.91764 TIMING: 47638000 CPU: 86740.5, 0.00970997/step Wall: 86740.5, 0.00970997/step, 6.37082 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47638000 1904.1804 10487.4557 6908.6050 86.7109 -81514.4963 699.0819 0.0000 0.0000 24273.6928 -37154.7696 308.4732 -61428.4624 -36971.8638 310.1316 182.8060 214.5983 351782.0391 -5.2749 -4.5037 PRESSURE: 47638500 -255.733 63.9717 -169.938 63.9717 -114.284 -166.477 -169.938 -166.477 -323.928 GPRESSURE: 47638500 -250.244 -28.5038 25.1963 -147.32 -174.811 -131.435 -244.179 -164.239 -172.963 PRESSAVG: 47638500 27.6973 0.0805134 -3.52774 0.0805135 -14.3394 -3.85322 -3.52774 -3.85322 -29.4539 GPRESSAVG: 47638500 27.0319 -0.55286 -3.09897 0.608822 -14.4471 -2.98686 -3.0483 -3.20259 -26.4509 TIMING: 47638500 CPU: 86745.3, 0.0097207/step Wall: 86745.3, 0.0097207/step, 6.37651 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47638500 1919.8334 10467.7820 6906.4600 98.1637 -81217.6111 456.6432 0.0000 0.0000 24412.7530 -36955.9759 310.2404 -61368.7289 -36775.7862 309.6801 -231.3151 -199.3392 350145.1647 -5.3653 -4.6220 PRESSURE: 47639000 233.182 166.374 -465.993 166.374 -111.897 116.728 -465.993 116.728 822.692 GPRESSURE: 47639000 152.84 -65.3102 -568.04 296.185 104.904 306.212 -238.132 135.115 841.486 PRESSAVG: 47639000 26.8705 -22.4426 -32.2657 -22.4426 40.5491 57.4701 -32.2657 57.4701 23.942 GPRESSAVG: 47639000 26.5791 -21.763 -32.4076 -23.833 42.0756 56.4613 -31.1157 57.0783 23.5553 TIMING: 47639000 CPU: 86750.2, 0.00974301/step Wall: 86750.2, 0.00974301/step, 6.38979 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47639000 1897.8107 10303.3950 6902.4974 97.1687 -81282.2093 790.6149 0.0000 0.0000 24292.7432 -36997.9795 308.7153 -61290.7227 -36826.7682 310.7599 314.6587 366.4101 350609.1613 30.4539 30.7366 LDB: ============= START OF LOAD BALANCING ============== 86755.3 LDB: ============== END OF LOAD BALANCING =============== 86755.3 LDB: =============== DONE WITH MIGRATION ================ 86755.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86755.7 LDB: Largest compute 2522 load 0.043745 is 13.3% of average load 0.328688 LDB: Average compute 0.012444 is 3.8% of average load 0.328688 LDB: TIME 86755.7 LOAD: AVG 0.328688 MAX 0.353918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86755.7 LOAD: AVG 0.328688 MAX 0.353918 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86755.7 LOAD: AVG 0.328688 MAX 0.34807 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86755.7 LDB: =============== DONE WITH MIGRATION ================ 86755.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47639500 34.1349 245.894 -242.599 245.894 87.488 -40.6319 -242.599 -40.6319 473.987 GPRESSURE: 47639500 244.052 338.194 -211.592 156.894 -36.6835 -71.1752 -267.168 -47.3465 389.675 PRESSAVG: 47639500 -17.166 -18.5691 36.6835 -18.5691 -7.12202 11.4121 36.6835 11.4121 10.6034 GPRESSAVG: 47639500 -16.7827 -18.0796 38.2473 -20.6254 -8.92327 10.8237 36.9534 10.0649 9.16424 TIMING: 47639500 CPU: 86755.1, 0.00973209/step Wall: 86755.1, 0.00973209/step, 6.38128 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47639500 1952.3599 10451.7889 6912.4345 92.5795 -81406.1438 807.0263 0.0000 0.0000 24632.6261 -36557.3286 313.0346 -61189.9547 -36373.7453 311.3381 198.5366 199.0146 350577.4082 -4.5616 -5.5139 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 181.836 87.7555 11.0627 87.7555 274.81 -402.763 11.0627 -402.763 -239.438 GPRESSURE: 47640000 259.969 120.08 83.5667 68.0808 156.687 -182.91 -80.2674 -404.376 -177.235 PRESSAVG: 47640000 -0.0368714 10.8715 20.5684 10.8715 -23.4763 -46.9444 20.5684 -46.9444 -36.0954 GPRESSAVG: 47640000 -0.977383 9.89891 20.6401 11.7436 -21.9629 -47.7406 19.8625 -47.9898 -36.5582 TIMING: 47640000 CPU: 86760, 0.00976565/step Wall: 86760, 0.00976565/step, 6.40192 hours remaining, 3952.000000 MB of memory 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 1904.9456 10402.8070 6881.3424 100.7792 -81209.2370 621.7782 0.0000 0.0000 24583.0931 -36714.4914 312.4051 -61297.5845 -36534.6761 312.0308 72.4028 79.8069 351225.4768 -19.8695 -19.8328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47640000 PRESSURE: 47640500 759.807 -365.455 355.937 -365.455 -97.7634 -113.692 355.937 -113.692 102.988 GPRESSURE: 47640500 738.528 -361.944 355.438 -314.346 -140.598 -42.4956 380.408 52.1288 253.465 PRESSAVG: 47640500 104.282 22.1155 -45.1851 22.1155 -48.4753 75.9066 -45.1851 75.9066 30.2039 GPRESSAVG: 47640500 104.467 24.1656 -44.9384 20.0847 -48.7121 77.3842 -46.2626 75.5957 29.4631 TIMING: 47640500 CPU: 86764.9, 0.00980743/step Wall: 86764.9, 0.00980743/step, 6.42795 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47640500 1878.8510 10412.8562 6899.7285 89.2913 -81349.8683 508.0393 0.0000 0.0000 24489.1704 -37071.9316 311.2116 -61561.1020 -36895.0057 311.1295 255.0103 283.7981 350679.7780 28.6701 28.4061 LDB: ============= START OF LOAD BALANCING ============== 86771 LDB: ============== END OF LOAD BALANCING =============== 86771 LDB: =============== DONE WITH MIGRATION ================ 86771 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86771.3 LDB: Largest compute 107 load 0.044090 is 13.4% of average load 0.328851 LDB: Average compute 0.012423 is 3.8% of average load 0.328851 LDB: TIME 86771.3 LOAD: AVG 0.328851 MAX 0.359423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86771.4 LOAD: AVG 0.328851 MAX 0.359423 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86771.4 LOAD: AVG 0.328851 MAX 0.348404 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86771.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 86771.4 PRESSURE: 47641000 -118.252 -322.729 -69.149 -322.729 101.172 92.935 -69.149 92.935 435.614 GPRESSURE: 47641000 -49.8428 -223.779 101.387 -316.199 199.129 140.897 -328.088 235.801 331.83 PRESSAVG: 47641000 20.5841 35.7944 -5.243 35.7944 -15.2441 46.4101 -5.243 46.4101 -8.36144 GPRESSAVG: 47641000 21.5378 34.6888 -6.13944 36.4408 -15.1986 45.3713 -5.04341 47.3655 -8.27251 TIMING: 47641000 CPU: 86769.7, 0.00977813/step Wall: 86769.7, 0.00977813/step, 6.40739 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47641000 1859.1711 10394.4720 6879.8069 82.7659 -81319.1910 779.2771 0.0000 0.0000 24617.4805 -36706.2176 312.8421 -61323.6981 -36523.6602 311.1786 139.5112 160.3721 351379.3006 -1.0072 -0.6444 PRESSURE: 47641500 -252.969 -95.8241 19.2064 -95.8241 -263.208 169.589 19.2064 169.589 -573.954 GPRESSURE: 47641500 -398.389 -80.316 28.7323 -151.586 -208.056 252.072 104.476 138.923 -434.853 PRESSAVG: 47641500 -12.3165 32.9532 16.9826 32.9532 38.4982 36.3514 16.9826 36.3514 14.4361 GPRESSAVG: 47641500 -14.7866 30.5588 16.5447 32.8593 39.6141 37.8222 17.3125 34.0566 15.7567 TIMING: 47641500 CPU: 86774.6, 0.00974602/step Wall: 86774.6, 0.00974602/step, 6.38499 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47641500 1946.3455 10527.8094 6931.4230 80.8387 -81173.0716 510.4621 0.0000 0.0000 24476.0431 -36700.1497 311.0447 -61176.1928 -36533.6944 312.2329 -363.3768 -347.0996 350844.5099 13.5393 13.5281 PRESSURE: 47642000 130.63 -209.954 -224.789 -209.954 -79.7848 -238.424 -224.789 -238.424 402.438 GPRESSURE: 47642000 131.149 -53.2404 -131.856 -192.717 -87.3593 -170.951 -243.655 -186.524 511.097 PRESSAVG: 47642000 -5.80867 44.7377 -69.9056 44.7377 25.9356 20.4267 -69.9056 20.4267 -13.743 GPRESSAVG: 47642000 -6.80106 46.8462 -69.2924 45.1725 25.4572 18.3446 -71.7777 24.9522 -13.4237 TIMING: 47642000 CPU: 86779.5, 0.00972532/step Wall: 86779.5, 0.00972532/step, 6.37009 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47642000 1895.9047 10387.1316 6886.2193 86.3382 -81614.0443 902.4329 0.0000 0.0000 24530.9051 -36925.1126 311.7419 -61456.0177 -36741.3349 311.2589 151.0942 184.9625 350058.5398 2.1280 1.7441 PRESSURE: 47642500 -276.85 99.0007 246.421 99.0007 -402.356 276.7 246.421 276.7 -345.168 GPRESSURE: 47642500 -213.914 -9.14494 160.516 243.443 -324.052 194.769 305.824 312.973 -387.096 PRESSAVG: 47642500 -20.4714 -24.0457 -11.3436 -24.0457 37.2753 -21.5478 -11.3436 -21.5478 21.1151 GPRESSAVG: 47642500 -20.5644 -24.1964 -14.3083 -22.7661 36.519 -22.7149 -8.98038 -22.0707 22.9018 TIMING: 47642500 CPU: 86784.3, 0.00972845/step Wall: 86784.3, 0.00972844/step, 6.37078 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47642500 2002.7333 10363.9896 6858.3949 89.1047 -81720.1370 757.0779 0.0000 0.0000 24464.0789 -37184.7576 310.8927 -61648.8365 -37003.6694 310.5571 -341.4582 -308.3541 350534.5795 12.6397 12.9521 LDB: ============= START OF LOAD BALANCING ============== 86786.5 LDB: ============== END OF LOAD BALANCING =============== 86786.5 LDB: =============== DONE WITH MIGRATION ================ 86786.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86786.9 LDB: Largest compute 100 load 0.043922 is 13.3% of average load 0.329684 LDB: Average compute 0.012426 is 3.8% of average load 0.329684 LDB: TIME 86786.9 LOAD: AVG 0.329684 MAX 0.352227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86786.9 LOAD: AVG 0.329684 MAX 0.352227 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86786.9 LOAD: AVG 0.329684 MAX 0.349099 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86786.9 LDB: =============== DONE WITH MIGRATION ================ 86786.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47643000 212.747 10.3274 -54.6892 10.3274 -682 441.849 -54.6892 441.849 -480.39 GPRESSURE: 47643000 211.676 17.6208 -145.243 -208.675 -526.324 466.574 25.8849 359.399 -570.965 PRESSAVG: 47643000 -15.0057 34.5094 -28.4606 34.5094 2.03137 -44.0077 -28.4606 -44.0077 -11.9465 GPRESSAVG: 47643000 -13.2673 36.8106 -29.529 31.9658 2.35629 -42.4612 -29.6699 -42.2965 -14.4646 TIMING: 47643000 CPU: 86789.2, 0.00976001/step Wall: 86789.2, 0.00976001/step, 6.39009 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47643000 1846.9369 10496.5341 6914.9250 94.4617 -81384.4367 481.3754 0.0000 0.0000 24306.2034 -37244.0000 308.8864 -61550.2035 -37073.4233 310.2446 -316.5474 -295.2043 350013.1209 -8.3069 -8.4585 PRESSURE: 47643500 845.235 67.4006 140.928 67.4006 -515.239 88.4238 140.928 88.4238 -455.907 GPRESSURE: 47643500 741.195 170.52 24.6681 34.8274 -301.253 77.194 248.203 -74.6433 -461.229 PRESSAVG: 47643500 22.8061 48.0099 -16.3246 48.0099 16.1852 -6.76647 -16.3246 -6.76647 -19.0478 GPRESSAVG: 47643500 22.8572 49.3295 -14.4561 47.5468 16.733 -10.2919 -15.2127 -7.56063 -19.2331 TIMING: 47643500 CPU: 86794.1, 0.00976656/step Wall: 86794.1, 0.00976656/step, 6.39303 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47643500 1891.5240 10418.3725 6903.8518 92.0414 -81483.1983 638.3716 0.0000 0.0000 24562.3769 -36976.6601 312.1419 -61539.0371 -36798.4527 310.2750 -41.9702 -7.0957 349495.7810 6.6478 6.7857 PRESSURE: 47644000 558.14 -207.35 3.26323 -207.35 353.546 146.428 3.26323 146.428 -25.024 GPRESSURE: 47644000 596.172 -260.342 -26.7362 -313.881 312.511 55.8975 -63.2543 55.6373 58.5449 PRESSAVG: 47644000 44.5336 70.9413 -22.4304 70.9413 -57.9085 -22.9837 -22.4304 -22.9837 39.2107 GPRESSAVG: 47644000 44.3384 69.332 -20.6338 69.9366 -58.3723 -20.4637 -26.2042 -26.25 38.1593 TIMING: 47644000 CPU: 86799, 0.0097315/step Wall: 86799, 0.00973149/step, 6.36872 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47644000 1836.4010 10321.0963 6868.3124 84.3129 -81482.9026 818.8505 0.0000 0.0000 24488.9274 -37065.0021 311.2085 -61553.9295 -36888.2878 310.8376 295.5538 322.4093 350033.7846 8.6119 8.0418 LDB: ============= START OF LOAD BALANCING ============== 86802.1 LDB: ============== END OF LOAD BALANCING =============== 86802.1 LDB: =============== DONE WITH MIGRATION ================ 86802.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86802.5 LDB: Largest compute 107 load 0.044658 is 13.6% of average load 0.328933 LDB: Average compute 0.012431 is 3.8% of average load 0.328933 LDB: TIME 86802.5 LOAD: AVG 0.328933 MAX 0.356584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86802.5 LOAD: AVG 0.328933 MAX 0.356584 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86802.5 LOAD: AVG 0.328933 MAX 0.34747 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86802.5 LDB: =============== DONE WITH MIGRATION ================ 86802.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47644500 -424.503 390.293 72.9538 390.293 376.842 253.95 72.9538 253.95 -192.318 GPRESSURE: 47644500 -277.134 130.028 -40.2522 384.2 292.466 157.355 34.3825 89.1656 -175.173 PRESSAVG: 47644500 -30.0838 48.2083 -7.67577 48.2083 5.13763 -17.0243 -7.67577 -17.0243 -26.0296 GPRESSAVG: 47644500 -28.1309 48.3252 -7.67825 49.0995 4.29451 -18.1268 -6.87358 -16.606 -26.3654 TIMING: 47644500 CPU: 86803.8, 0.00968629/step Wall: 86803.8, 0.00968629/step, 6.3378 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47644500 1827.1755 10517.7227 6871.5104 86.8995 -81316.5275 557.0778 0.0000 0.0000 24276.2292 -37179.9125 308.5055 -61456.1417 -37005.0540 309.5981 -79.9928 -53.2805 351994.0022 -16.9919 -16.7339 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 154.795 116.935 62.4005 116.935 40.6486 -41.6911 62.4005 -41.6911 649.639 GPRESSURE: 47645000 201.167 39.77 0.221628 294.829 80.4816 23.9235 60.4575 38.6485 596.466 PRESSAVG: 47645000 -5.24941 -21.4403 3.11186 -21.4403 -27.3817 0.804457 3.11186 0.804457 3.48168 GPRESSAVG: 47645000 -5.68596 -20.9823 3.25267 -19.799 -26.8868 0.214955 1.88389 0.357406 2.87841 TIMING: 47645000 CPU: 86808.7, 0.00971141/step Wall: 86808.7, 0.00971141/step, 6.35288 hours remaining, 3952.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47645000 1896.4301 10441.8930 6865.7100 89.1548 -81446.0633 734.2251 0.0000 0.0000 24327.0446 -37091.6057 309.1512 -61418.6503 -36914.8812 309.1502 281.6942 292.7051 350665.0318 -9.7165 -9.8981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47645000 PRESSURE: 47645500 -460.132 -36.0735 -351.898 -36.0735 417.764 56.486 -351.898 56.486 -476.997 GPRESSURE: 47645500 -473.16 20.3505 -102.32 -168.219 432.285 95.6196 -380.016 -0.481042 -381.517 PRESSAVG: 47645500 23.3704 0.250905 -22.3351 0.250905 -13.8811 87.5538 -22.3351 87.5538 -7.87813 GPRESSAVG: 47645500 23.0954 -0.692629 -22.1498 -0.369611 -12.5175 88.3176 -21.4596 87.5617 -8.79604 TIMING: 47645500 CPU: 86813.5, 0.00968004/step Wall: 86813.5, 0.00968004/step, 6.33101 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47645500 1910.6352 10359.1482 6880.3958 98.4605 -81487.0615 671.6852 0.0000 0.0000 24421.8447 -37144.8920 310.3560 -61566.7367 -36964.7410 310.0160 -173.1216 -140.7972 351782.0801 0.5370 0.5939 LDB: ============= START OF LOAD BALANCING ============== 86817.6 LDB: ============== END OF LOAD BALANCING =============== 86817.6 LDB: =============== DONE WITH MIGRATION ================ 86817.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86818 LDB: Largest compute 2515 load 0.045382 is 13.8% of average load 0.328955 LDB: Average compute 0.012434 is 3.8% of average load 0.328955 LDB: TIME 86818 LOAD: AVG 0.328955 MAX 0.362162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86818 LOAD: AVG 0.328955 MAX 0.362162 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86818 LOAD: AVG 0.328955 MAX 0.348506 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86818 LDB: =============== DONE WITH MIGRATION ================ 86818 Info: useSync: 1 useProxySync: 0 PRESSURE: 47646000 -447.31 -220.227 469.871 -220.227 -161.866 55.3311 469.871 55.3311 631.537 GPRESSURE: 47646000 -428.089 -340.443 551.691 -287.281 -129.865 100.044 342.643 -10.8341 575.681 PRESSAVG: 47646000 24.0028 55.9178 19.5698 55.9178 21.7749 -35.1457 19.5698 -35.1457 -38.5205 GPRESSAVG: 47646000 22.357 53.6361 18.8578 54.902 20.7456 -36.0994 17.6223 -34.4079 -38.6554 TIMING: 47646000 CPU: 86818.4, 0.00971773/step Wall: 86818.4, 0.00971773/step, 6.35432 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47646000 1926.5261 10475.2493 6889.8505 84.9683 -81758.0525 728.3567 0.0000 0.0000 24514.7939 -37138.3077 311.5372 -61653.1016 -36970.5129 309.7638 7.4535 5.9089 351350.4538 2.4191 1.4824 PRESSURE: 47646500 -203.95 -130.654 20.7041 -130.654 153.996 -373.171 20.7041 -373.171 -381.069 GPRESSURE: 47646500 -126.266 -120.201 99.4141 -429.796 141.443 -206.4 -76.3376 -349.836 -315.044 PRESSAVG: 47646500 -1.01954 7.82727 9.10452 7.82727 -35.4184 17.7033 9.10452 17.7033 12.027 GPRESSAVG: 47646500 -0.45266 7.24245 9.30057 7.83508 -33.2199 18.7187 7.20109 15.7683 12.073 TIMING: 47646500 CPU: 86823.2, 0.0097078/step Wall: 86823.2, 0.0097078/step, 6.34647 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47646500 1884.7232 10517.0709 6847.3410 92.8028 -81779.7203 684.4755 0.0000 0.0000 24462.2717 -37291.0352 310.8697 -61753.3069 -37109.1113 309.9724 -143.6742 -99.9556 349879.1085 -8.1370 -7.1999 PRESSURE: 47647000 267.899 129.798 -88.6156 129.798 41.0763 89.7522 -88.6156 89.7522 394.439 GPRESSURE: 47647000 274.133 42.8279 33.4779 74.3355 122.847 51.2354 -113.764 35.5534 366.735 PRESSAVG: 47647000 38.4809 -1.20324 -55.6043 -1.20324 -56.4673 -10.1131 -55.6043 -10.1131 -20.0677 GPRESSAVG: 47647000 36.7051 -2.5471 -55.7622 -1.74074 -56.1516 -11.0048 -56.3869 -11.7523 -21.4292 TIMING: 47647000 CPU: 86828.1, 0.00967413/step Wall: 86828.1, 0.00967413/step, 6.32312 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47647000 1855.5971 10454.6910 6915.8178 85.4234 -81603.7793 651.0546 0.0000 0.0000 24597.2997 -37043.8956 312.5857 -61641.1953 -36864.3429 310.6317 234.4716 254.5715 350078.2815 -12.6847 -13.6252 LDB: ============= START OF LOAD BALANCING ============== 86833.2 LDB: ============== END OF LOAD BALANCING =============== 86833.2 LDB: =============== DONE WITH MIGRATION ================ 86833.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86833.6 LDB: Largest compute 2514 load 0.046254 is 14.0% of average load 0.330855 LDB: Average compute 0.012470 is 3.8% of average load 0.330855 LDB: TIME 86833.6 LOAD: AVG 0.330855 MAX 0.353317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86833.6 LOAD: AVG 0.330855 MAX 0.353317 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86833.6 LOAD: AVG 0.330855 MAX 0.350441 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86833.6 LDB: =============== DONE WITH MIGRATION ================ 86833.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47647500 -377.466 -25.3108 -188.08 -25.3108 600.325 -159.599 -188.08 -159.599 -717.026 GPRESSURE: 47647500 -498.484 18.2794 -164.738 -112.691 585.33 -156.182 -166.485 102.41 -557.019 PRESSAVG: 47647500 39.7277 55.5417 -43.3734 55.5417 -29.3731 -19.6055 -43.3734 -19.6055 -27.0863 GPRESSAVG: 47647500 38.1002 56.3898 -43.6557 54.4802 -30.2752 -20.0933 -43.3879 -16.4527 -26.6285 TIMING: 47647500 CPU: 86832.9, 0.0097034/step Wall: 86832.9, 0.0097034/step, 6.3409 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47647500 1964.4470 10411.5769 6822.7345 86.0063 -81429.2539 532.1171 0.0000 0.0000 24361.9200 -37250.4520 309.5944 -61612.3720 -37075.6042 311.1344 -164.7222 -156.7240 349565.6630 -5.5772 -6.2678 PRESSURE: 47648000 -680.081 -65.7081 297.77 -65.7081 -383.918 84.9746 297.77 84.9746 23.2788 GPRESSURE: 47648000 -602.989 -143.739 124.298 -80.5266 -332.587 -114.547 284.704 8.33044 -45.036 PRESSAVG: 47648000 15.5793 67.6261 -58.9522 67.6261 -28.7354 -46.0174 -58.9522 -46.0174 -8.45539 GPRESSAVG: 47648000 17.5309 67.9341 -60.085 66.3263 -28.0099 -45.7144 -57.385 -48.0111 -8.66664 TIMING: 47648000 CPU: 86837.8, 0.00967228/step Wall: 86837.8, 0.00967228/step, 6.31922 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47648000 1936.6448 10377.6856 6868.6966 89.9588 -81533.4643 595.8957 0.0000 0.0000 24357.1689 -37307.4139 309.5341 -61664.5828 -37129.0695 309.2803 -346.9069 -326.8707 348934.6907 -7.2038 -6.3819 PRESSURE: 47648500 148.774 380.864 -114.068 380.864 63.5056 -105.366 -114.068 -105.366 -175.756 GPRESSURE: 47648500 54.2087 255.279 -35.4626 199.569 172.651 -135.188 -86.0011 -33.9642 -152.533 PRESSAVG: 47648500 57.443 21.027 -51.2783 21.027 -0.22709 -20.2235 -51.2783 -20.2235 20.3848 GPRESSAVG: 47648500 57.0937 20.3617 -48.0131 21.2701 0.436017 -19.9444 -50.4406 -20.7996 20.7174 TIMING: 47648500 CPU: 86842.6, 0.00966206/step Wall: 86842.6, 0.00966206/step, 6.3112 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47648500 1876.5076 10374.1400 6820.9089 99.8485 -81805.0379 935.0857 0.0000 0.0000 24413.7000 -37284.8472 310.2525 -61698.5473 -37104.9034 309.1002 12.1744 24.7757 349633.7709 25.8669 26.0824 LDB: ============= START OF LOAD BALANCING ============== 86848.7 LDB: ============== END OF LOAD BALANCING =============== 86848.7 LDB: =============== DONE WITH MIGRATION ================ 86848.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86849 LDB: Largest compute 2514 load 0.044839 is 13.6% of average load 0.328535 LDB: Average compute 0.012423 is 3.8% of average load 0.328535 LDB: TIME 86849 LOAD: AVG 0.328535 MAX 0.361197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86849 LOAD: AVG 0.328535 MAX 0.361197 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86849.1 LOAD: AVG 0.328535 MAX 0.348087 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86849.1 LDB: =============== DONE WITH MIGRATION ================ 86849.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47649000 -197.59 -320.027 -329.425 -320.027 226.372 78.6743 -329.425 78.6743 72.3443 GPRESSURE: 47649000 -206.655 -320.736 -251.222 -193.783 223.337 162.078 -238.946 121.231 83.5559 PRESSAVG: 47649000 46.7333 -0.148355 -28.3553 -0.148355 5.494 3.02484 -28.3553 3.02484 -4.10398 GPRESSAVG: 47649000 45.8934 -0.534207 -27.2434 0.21309 6.66957 2.51269 -28.4269 2.57011 -3.60505 TIMING: 47649000 CPU: 86847.5, 0.00972955/step Wall: 86847.5, 0.00972955/step, 6.35394 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47649000 1910.4442 10454.9823 6896.3646 87.7295 -81558.1321 465.5585 0.0000 0.0000 24356.9733 -37386.0797 309.5316 -61743.0530 -37208.7725 308.6785 33.7087 33.4126 350099.1402 16.0411 16.3193 PRESSURE: 47649500 133.898 156.816 -253.188 156.816 -130.282 -93.5228 -253.188 -93.5228 344.982 GPRESSURE: 47649500 227.329 18.3562 -166.005 168.446 -111.91 -85.4703 -241.806 72.3661 363.863 PRESSAVG: 47649500 18.8487 87.7233 -79.1834 87.7233 -9.40362 10.848 -79.1834 10.848 -2.17872 GPRESSAVG: 47649500 18.1534 89.894 -79.0671 90.4413 -9.60001 9.37917 -80.6575 10.1812 -2.70574 TIMING: 47649500 CPU: 86852.3, 0.00976516/step Wall: 86852.3, 0.00976516/step, 6.37584 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47649500 1908.5810 10434.0577 6832.2670 100.8394 -81576.3810 490.7684 0.0000 0.0000 24468.5628 -37341.3047 310.9497 -61809.8675 -37167.6083 308.2880 116.1992 159.7610 350447.1617 2.4221 1.9492 WRITING COORDINATES TO DCD FILE AT STEP 47650000 WRITING COORDINATES TO RESTART FILE AT STEP 47650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47650000 63.3223 121.021 -82.3515 121.021 72.1991 7.07692 -82.3515 7.07692 262.953 GPRESSURE: 47650000 -35.5452 7.28389 -93.0905 270.507 259.338 121.077 -141.295 -127.857 153.155 PRESSAVG: 47650000 16.3804 -4.04261 -40.4755 -4.04261 -13.2392 -20.831 -40.4755 -20.831 29.2481 GPRESSAVG: 47650000 16.689 -5.66488 -39.2311 -3.63934 -11.4335 -21.0629 -39.7229 -20.6782 27.6391 TIMING: 47650000 CPU: 86857.2, 0.00970465/step Wall: 86857.2, 0.00970465/step, 6.33498 hours remaining, 3952.000000 MB of memory 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 1910.2017 10602.6666 6847.0094 92.8870 -81792.6660 660.9094 0.0000 0.0000 24704.1799 -36974.8121 313.9439 -61678.9919 -36794.8029 311.5488 132.8249 125.6495 349737.0296 10.7964 10.9649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47650000 PRESSURE: 47650500 -154.371 -196.623 57.6036 -196.623 -437.634 153.434 57.6036 153.434 -459.95 GPRESSURE: 47650500 -207.961 -128.817 -145.778 -185.772 -265.106 237.197 146.441 124.451 -526.809 PRESSAVG: 47650500 24.6702 -43.3946 -32.3895 -43.3946 23.4059 -34.121 -32.3895 -34.121 25.5711 GPRESSAVG: 47650500 25.556 -41.4321 -32.5255 -44.1343 23.1774 -35.0103 -34.0529 -32.638 25.7134 TIMING: 47650500 CPU: 86862.1, 0.00973145/step Wall: 86862.1, 0.00973145/step, 6.35112 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47650500 1909.2998 10620.8915 6896.5562 101.9573 -81722.3251 723.0322 0.0000 0.0000 24475.3093 -36995.2788 311.0354 -61470.5881 -36807.3649 312.5687 -350.6519 -333.2920 350126.6851 24.5491 24.8156 LDB: ============= START OF LOAD BALANCING ============== 86864.2 LDB: ============== END OF LOAD BALANCING =============== 86864.2 LDB: =============== DONE WITH MIGRATION ================ 86864.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86864.6 LDB: Largest compute 2514 load 0.045539 is 13.8% of average load 0.329462 LDB: Average compute 0.012438 is 3.8% of average load 0.329462 LDB: TIME 86864.6 LOAD: AVG 0.329462 MAX 0.3575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86864.6 LOAD: AVG 0.329462 MAX 0.3575 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86864.6 LOAD: AVG 0.329462 MAX 0.348953 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86864.6 LDB: =============== DONE WITH MIGRATION ================ 86864.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47651000 9.92275 98.9674 126.736 98.9674 -321.253 -207.874 126.736 -207.874 -39.775 GPRESSURE: 47651000 -47.6315 218.335 26.8075 70.4834 -344.88 -173.605 52.7668 -310.837 89.9723 PRESSAVG: 47651000 26.3209 -7.07764 -5.86175 -7.07764 -12.2613 -4.14154 -5.86175 -4.14154 38.1498 GPRESSAVG: 47651000 23.9103 -8.30335 -4.44058 -7.1306 -11.4291 -3.75827 -6.08527 -4.23347 38.4883 TIMING: 47651000 CPU: 86866.9, 0.00975663/step Wall: 86866.9, 0.00975663/step, 6.3662 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47651000 1966.2690 10562.1212 6849.0757 88.8887 -81618.3166 723.7873 0.0000 0.0000 24624.5577 -36803.6170 312.9321 -61428.1747 -36635.0249 312.0246 -117.0349 -100.8462 350202.8973 17.4031 16.9899 PRESSURE: 47651500 507.6 111.946 124.752 111.946 122.865 130.594 124.752 130.594 -420.009 GPRESSURE: 47651500 532.234 185.692 47.818 -109.412 84.4624 72.6679 194.694 259.463 -331.499 PRESSAVG: 47651500 3.18297 -10.3957 -9.43295 -10.3957 -27.6306 -42.3809 -9.43295 -42.3809 9.068 GPRESSAVG: 47651500 4.36207 -9.77257 -8.0563 -8.23385 -26.9263 -40.8329 -7.27371 -41.0982 10.6751 TIMING: 47651500 CPU: 86871.8, 0.00968757/step Wall: 86871.8, 0.00968757/step, 6.31979 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47651500 1808.3712 10488.4063 6880.8982 102.2250 -81872.9857 762.3094 0.0000 0.0000 24383.9596 -37446.8159 309.8745 -61830.7755 -37270.6160 310.5495 70.1523 95.0657 349511.3782 -5.1266 -3.9630 PRESSURE: 47652000 108.209 396.091 111.444 396.091 389.812 -120.438 111.444 -120.438 -5.94631 GPRESSURE: 47652000 42.0037 376.242 40.4421 317.215 541.239 -64.867 49.6316 -66.3137 -87.9711 PRESSAVG: 47652000 -1.83604 -65.8387 -30.8918 -65.8387 -23.5377 1.94741 -30.8918 1.94741 -4.28444 GPRESSAVG: 47652000 0.199147 -64.8858 -31.7714 -65.6137 -22.8948 2.35611 -31.8966 2.9106 -5.27276 TIMING: 47652000 CPU: 86876.6, 0.00972581/step Wall: 86876.6, 0.00972581/step, 6.34339 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47652000 1969.0632 10445.0707 6828.8419 84.7641 -81951.4542 842.0600 0.0000 0.0000 24437.9853 -37343.6691 310.5611 -61781.6544 -37160.2426 309.2625 164.0247 165.0906 349199.4829 -9.8861 -9.3228 LDB: ============= START OF LOAD BALANCING ============== 86879.8 LDB: ============== END OF LOAD BALANCING =============== 86879.8 LDB: =============== DONE WITH MIGRATION ================ 86879.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86880.2 LDB: Largest compute 2632 load 0.042541 is 12.9% of average load 0.330409 LDB: Average compute 0.012466 is 3.8% of average load 0.330409 LDB: TIME 86880.2 LOAD: AVG 0.330409 MAX 0.35813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86880.2 LOAD: AVG 0.330409 MAX 0.35813 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86880.2 LOAD: AVG 0.330409 MAX 0.347865 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86880.2 LDB: =============== DONE WITH MIGRATION ================ 86880.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47652500 -266.663 -283.954 11.155 -283.954 79.2559 402.917 11.155 402.917 309.086 GPRESSURE: 47652500 -77.3839 -236.325 -64.883 -242.853 55.0976 458.673 59.9556 363.721 214.105 PRESSAVG: 47652500 9.88015 -23.1006 -36.5505 -23.1006 -8.59774 37.6987 -36.5505 37.6987 -50.9362 GPRESSAVG: 47652500 8.66216 -21.6708 -35.1009 -23.8523 -8.37128 35.5671 -37.1067 37.4129 -50.6708 TIMING: 47652500 CPU: 86881.5, 0.0097392/step Wall: 86881.5, 0.00973919/step, 6.35077 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47652500 1919.2356 10397.3921 6888.0054 92.4582 -81348.1429 516.9828 0.0000 0.0000 24496.8028 -37037.2661 311.3086 -61534.0688 -36863.0000 310.3473 40.5597 63.9395 350606.7689 -16.5513 -16.7933 PRESSURE: 47653000 94.7211 100.662 64.843 100.662 -201.365 -260.915 64.843 -260.915 587.737 GPRESSURE: 47653000 164.589 87.7977 -14.3575 53.1977 -154.064 -114.92 -14.2807 -385.175 492.698 PRESSAVG: 47653000 -22.3845 -40.9291 -10.0755 -40.9291 35.2881 -4.18437 -10.0755 -4.18437 22.738 GPRESSAVG: 47653000 -22.6096 -43.221 -11.4444 -41.0957 35.5551 -4.62395 -9.83541 -4.63351 21.2482 TIMING: 47653000 CPU: 86886.4, 0.00976094/step Wall: 86886.4, 0.00976094/step, 6.36359 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47653000 1941.5875 10540.4237 6875.2007 98.1280 -81613.4985 730.6567 0.0000 0.0000 24290.9420 -37136.5600 308.6925 -61427.5020 -36966.3394 311.0256 160.3643 167.7412 349102.1740 11.8805 11.3979 PRESSURE: 47653500 -701.923 273.381 -43.6702 273.381 253.171 98.9191 -43.6702 98.9191 168.903 GPRESSURE: 47653500 -663.866 219.821 8.39594 156.258 204.468 63.563 -143.325 274.412 269.426 PRESSAVG: 47653500 -56.7411 -31.2415 -20.3746 -31.2415 37.5919 41.7083 -20.3746 41.7083 -0.546822 GPRESSAVG: 47653500 -56.5648 -30.3261 -20.422 -29.1363 36.5698 41.764 -20.7635 41.2994 -0.700701 TIMING: 47653500 CPU: 86891.2, 0.00971268/step Wall: 86891.2, 0.00971268/step, 6.33078 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47653500 1937.1052 10488.5756 6896.7745 96.7239 -81268.2896 500.3755 0.0000 0.0000 24289.3376 -37059.3974 308.6721 -61348.7349 -36885.3522 309.8266 -93.2830 -63.3240 349297.6957 -6.5653 -6.8986 LDB: ============= START OF LOAD BALANCING ============== 86895.4 LDB: ============== END OF LOAD BALANCING =============== 86895.4 LDB: =============== DONE WITH MIGRATION ================ 86895.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86895.8 LDB: Largest compute 2515 load 0.043201 is 13.1% of average load 0.330956 LDB: Average compute 0.012496 is 3.8% of average load 0.330956 LDB: TIME 86895.8 LOAD: AVG 0.330956 MAX 0.358923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86895.8 LOAD: AVG 0.330956 MAX 0.358923 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86895.8 LOAD: AVG 0.330956 MAX 0.350558 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86895.8 LDB: =============== DONE WITH MIGRATION ================ 86895.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47654000 -219.139 202.783 -116.875 202.783 164.068 202.945 -116.875 202.945 97.0594 GPRESSURE: 47654000 -183.518 242.084 -294.001 53.0234 208.434 159.977 -27.0261 275.887 109.278 PRESSAVG: 47654000 -120.193 -4.09752 -53.6426 -4.09752 117.14 70.6733 -53.6426 70.6733 19.286 GPRESSAVG: 47654000 -119.804 -2.94265 -52.8553 -4.01236 115.621 73.7154 -54.6847 68.9049 19.8722 TIMING: 47654000 CPU: 86896.1, 0.00971857/step Wall: 86896.1, 0.00971857/step, 6.33327 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47654000 1879.9557 10390.2976 6834.5347 89.5211 -81462.0293 597.4545 0.0000 0.0000 24354.9256 -37315.3401 309.5056 -61670.2657 -37138.4852 310.0609 13.9963 44.7316 349519.4712 5.4110 5.2297 PRESSURE: 47654500 -257.598 185.526 94.4229 185.526 -31.77 -215.511 94.4229 -215.511 -179.182 GPRESSURE: 47654500 -83.3173 -30.9336 108.795 152.722 -53.0453 -103.903 -72.0083 -279.444 -225.759 PRESSAVG: 47654500 -67.0734 -5.19181 -2.79048 -5.19181 -4.54091 -29.7605 -2.79048 -29.7605 -11.1783 GPRESSAVG: 47654500 -66.2178 -5.73686 -1.09396 -4.8491 -1.47143 -30.1276 -2.24232 -29.16 -10.1275 TIMING: 47654500 CPU: 86901, 0.00976064/step Wall: 86901, 0.00976064/step, 6.35933 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47654500 1893.8961 10419.8704 6843.2004 82.5602 -81500.8876 562.0369 0.0000 0.0000 24316.9073 -37382.4162 309.0224 -61699.3235 -37207.5416 309.4536 -156.1833 -120.7073 351365.3506 -27.5975 -25.9389 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 132.453 95.8273 -20.7414 95.8273 402.491 -310.033 -20.7414 -310.033 464.896 GPRESSURE: 47655000 105.597 44.0932 -44.9949 -13.5644 443.742 -396.283 48.8186 -170.75 505.238 PRESSAVG: 47655000 26.0385 5.80975 31.0796 5.80975 3.9891 -25.0416 31.0796 -25.0416 18.6226 GPRESSAVG: 47655000 27.0313 6.77031 29.4349 5.18606 4.88245 -23.7538 31.3399 -26.4637 18.6604 TIMING: 47655000 CPU: 86905.9, 0.00982988/step Wall: 86905.9, 0.00982988/step, 6.40307 hours remaining, 3952.000000 MB of memory 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 1810.9789 10369.9707 6820.9321 88.3806 -81624.4455 610.1089 0.0000 0.0000 24366.0357 -37558.0387 309.6468 -61924.0744 -37382.9026 309.2457 333.2800 351.5256 349637.4397 16.2167 16.8581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47655000 LDB: ============= START OF LOAD BALANCING ============== 86911 LDB: ============== END OF LOAD BALANCING =============== 86911 LDB: =============== DONE WITH MIGRATION ================ 86911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86911.4 LDB: Largest compute 100 load 0.042236 is 12.9% of average load 0.328657 LDB: Average compute 0.012437 is 3.8% of average load 0.328657 LDB: TIME 86911.4 LOAD: AVG 0.328657 MAX 0.348855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86911.4 LOAD: AVG 0.328657 MAX 0.348855 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86911.4 LOAD: AVG 0.328657 MAX 0.347988 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86911.4 LDB: =============== DONE WITH MIGRATION ================ 86911.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47655500 -240.916 133.995 30.096 133.995 95.2471 -171.247 30.096 -171.247 -87.7579 GPRESSURE: 47655500 -279.562 48.5517 -171.349 74.2637 206.196 -35.917 113.48 -173.182 -66.5783 PRESSAVG: 47655500 -95.3921 -25.3081 -10.4214 -25.3081 38.0548 19.9903 -10.4214 19.9903 -2.95775 GPRESSAVG: 47655500 -94.8709 -26.7205 -11.8666 -25.9646 36.7282 19.6616 -10.2817 19.9712 -2.69754 TIMING: 47655500 CPU: 86910.8, 0.00975691/step Wall: 86910.8, 0.0097569/step, 6.35418 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47655500 1883.6089 10408.7713 6830.3974 78.8983 -81493.5844 646.5503 0.0000 0.0000 24402.8143 -37242.5438 310.1141 -61645.3581 -37070.7563 309.0532 -77.8088 -46.6482 350141.2099 -20.0984 -20.2801 PRESSURE: 47656000 265.739 -179.092 -75.8437 -179.092 314.342 223.094 -75.8437 223.094 354.331 GPRESSURE: 47656000 123.787 -194.873 -181.016 -175.39 425.363 51.7267 -93.127 336.735 407.493 PRESSAVG: 47656000 -116.828 -33.8854 -56.21 -33.8854 73.6447 -7.23369 -56.21 -7.23369 33.4144 GPRESSAVG: 47656000 -116.196 -33.5702 -52.8025 -32.6642 73.7986 -7.02946 -57.505 -7.09365 32.0698 TIMING: 47656000 CPU: 86915.6, 0.00974029/step Wall: 86915.6, 0.00974029/step, 6.34201 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47656000 1923.2045 10432.4908 6867.2216 81.6269 -81502.0265 681.0718 0.0000 0.0000 24292.1997 -37224.2113 308.7084 -61516.4110 -37058.5194 310.4340 311.4708 318.8810 351476.4763 -3.2563 -3.4425 PRESSURE: 47656500 -304.812 134.958 -254.071 134.958 -206.132 257.883 -254.071 257.883 -920.862 GPRESSURE: 47656500 -421.537 122.211 -267.603 119.228 -157.984 145.575 -235.826 108.583 -755.823 PRESSAVG: 47656500 -49.3299 -37.2954 -67.6834 -37.2954 -12.8043 91.961 -67.6834 91.961 16.5531 GPRESSAVG: 47656500 -50.2334 -37.6214 -69.974 -38.1079 -9.98509 92.4218 -65.6015 90.3997 16.8621 TIMING: 47656500 CPU: 86920.5, 0.00973982/step Wall: 86920.5, 0.00973982/step, 6.34035 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47656500 1930.9594 10513.7314 6840.8135 100.9656 -81604.3243 681.0428 0.0000 0.0000 24226.8981 -37309.9136 307.8786 -61536.8117 -37132.2697 310.1516 -477.2685 -445.1145 350682.2104 -15.1937 -14.4521 LDB: ============= START OF LOAD BALANCING ============== 86926.6 LDB: ============== END OF LOAD BALANCING =============== 86926.6 LDB: =============== DONE WITH MIGRATION ================ 86926.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86927 LDB: Largest compute 2615 load 0.043232 is 13.2% of average load 0.328627 LDB: Average compute 0.012437 is 3.8% of average load 0.328627 LDB: TIME 86927 LOAD: AVG 0.328627 MAX 0.351219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86927 LOAD: AVG 0.328627 MAX 0.351219 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86927 LOAD: AVG 0.328627 MAX 0.348132 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86927 LDB: =============== DONE WITH MIGRATION ================ 86927 Info: useSync: 1 useProxySync: 0 PRESSURE: 47657000 -131.33 -30.2414 146.292 -30.2414 -137.468 36.723 146.292 36.723 -74.0829 GPRESSURE: 47657000 -31.5302 -11.0529 72.5012 30.2696 -143.036 -172.812 52.0726 125.547 -82.6942 PRESSAVG: 47657000 -39.4899 -34.2207 -11.7395 -34.2207 -0.884012 -4.16246 -11.7395 -4.16246 -23.8613 GPRESSAVG: 47657000 -39.1991 -35.2855 -11.9351 -32.9796 -0.992192 -3.80646 -13.0127 -3.07231 -23.5964 TIMING: 47657000 CPU: 86925.4, 0.00975852/step Wall: 86925.4, 0.00975852/step, 6.35117 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47657000 1952.7740 10459.3546 6829.5972 91.4619 -81272.9984 367.3183 0.0000 0.0000 24486.1603 -37086.3321 311.1733 -61572.4924 -36903.0963 309.7516 -114.2937 -85.7534 351138.3621 -21.4118 -21.2626 PRESSURE: 47657500 -416.208 -170.454 184.248 -170.454 73.6193 275.642 184.248 275.642 317.294 GPRESSURE: 47657500 -425.78 -244.555 194.917 -361.265 221.243 149.77 166.531 3.4704 236.797 PRESSAVG: 47657500 -96.1302 6.67826 -38.9422 6.67826 111.842 -10.0841 -38.9422 -10.0841 -19.0839 GPRESSAVG: 47657500 -96.1145 6.6806 -40.1067 6.44551 111.039 -9.67416 -37.5617 -11.8319 -17.135 TIMING: 47657500 CPU: 86930.3, 0.00977343/step Wall: 86930.3, 0.00977343/step, 6.35951 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47657500 1852.6757 10403.1592 6817.1688 87.1583 -81381.6127 487.2451 0.0000 0.0000 24325.2360 -37408.9696 309.1283 -61734.2056 -37224.6875 310.6521 -8.4315 10.7531 350286.1500 -1.1239 -0.7368 PRESSURE: 47658000 -501.145 100.726 224.351 100.726 -209.334 220.795 224.351 220.795 -872.704 GPRESSURE: 47658000 -612.96 138.318 162.683 237.447 -173.997 152.709 -76.1017 150.689 -716.613 PRESSAVG: 47658000 -88.5857 3.12132 -28.4639 3.12132 76.9521 57.4625 -28.4639 57.4625 3.12402 GPRESSAVG: 47658000 -88.6739 2.35892 -26.7585 3.50162 76.0174 58.6076 -27.4776 58.4808 1.8589 TIMING: 47658000 CPU: 86935.2, 0.00985868/step Wall: 86935.2, 0.00985868/step, 6.41362 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47658000 1887.9807 10278.5400 6895.9985 83.6372 -81519.8630 523.7231 0.0000 0.0000 24393.6390 -37456.3447 309.9975 -61849.9837 -37274.1817 308.7218 -527.7276 -501.1898 349749.4592 -2.8365 -3.5992 PRESSURE: 47658500 327.609 -126.287 53.5049 -126.287 519.003 -264.296 53.5049 -264.296 54.404 GPRESSURE: 47658500 294.64 -109.309 62.9938 -138.42 585.613 -245.56 -5.31448 -231.932 59.1982 PRESSAVG: 47658500 -26.1784 10.0082 -20.9292 10.0082 12.9935 -5.91406 -20.9292 -5.91406 -19.3909 GPRESSAVG: 47658500 -26.2415 11.4583 -19.7487 9.59809 12.7683 -6.00563 -18.6396 -7.77081 -18.9505 TIMING: 47658500 CPU: 86940.1, 0.00983763/step Wall: 86940.1, 0.00983763/step, 6.39856 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47658500 1873.8839 10412.2757 6866.7541 80.7355 -81485.6084 627.8122 0.0000 0.0000 24098.1703 -37525.9766 306.2427 -61624.1469 -37345.2201 308.7252 300.3386 313.1504 350570.5753 -10.8586 -10.8079 LDB: ============= START OF LOAD BALANCING ============== 86942.3 LDB: ============== END OF LOAD BALANCING =============== 86942.3 LDB: =============== DONE WITH MIGRATION ================ 86942.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86942.7 LDB: Largest compute 2514 load 0.046373 is 14.1% of average load 0.329901 LDB: Average compute 0.012443 is 3.8% of average load 0.329901 LDB: TIME 86942.7 LOAD: AVG 0.329901 MAX 0.357635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86942.7 LOAD: AVG 0.329901 MAX 0.357635 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86942.7 LOAD: AVG 0.329901 MAX 0.34931 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86942.7 LDB: =============== DONE WITH MIGRATION ================ 86942.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47659000 -250.378 335.596 -119.667 335.596 48.045 -124.856 -119.667 -124.856 360.162 GPRESSURE: 47659000 -182.673 318.626 -111.244 326.914 69.1662 -92.3795 -172.951 -283.441 298.055 PRESSAVG: 47659000 -75.1847 74.3558 -5.26269 74.3558 27.9283 -12.6866 -5.26269 -12.6866 -9.56511 GPRESSAVG: 47659000 -72.6984 73.0502 -6.89899 73.6596 27.3807 -13.4941 -5.47963 -12.382 -10.0373 TIMING: 47659000 CPU: 86945, 0.00979795/step Wall: 86945, 0.00979795/step, 6.37139 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47659000 1847.6583 10494.5772 6847.0177 91.1787 -81597.6595 531.4791 0.0000 0.0000 24267.8211 -37517.9275 308.3986 -61785.7485 -37344.9898 308.8897 52.6096 61.5161 349234.0174 -18.9405 -18.4517 PRESSURE: 47659500 -1.47559 231.083 375.93 231.083 11.9601 -409.117 375.93 -409.117 -290.469 GPRESSURE: 47659500 83.4239 86.5945 264.77 123.788 55.9145 -456.339 367.55 -424.402 -273.692 PRESSAVG: 47659500 -9.02902 0.310373 -9.46315 0.310373 -8.07457 56.2397 -9.46315 56.2397 24.4314 GPRESSAVG: 47659500 -9.8082 1.5092 -8.33993 -0.432317 -8.48992 55.5613 -10.8901 55.9257 26.1323 TIMING: 47659500 CPU: 86949.9, 0.00977276/step Wall: 86949.9, 0.00977276/step, 6.35365 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47659500 1915.7612 10485.8030 6846.2328 92.4814 -81256.7001 461.0310 0.0000 0.0000 24434.4982 -37020.8924 310.5168 -61455.3906 -36846.9355 310.6652 -93.3281 -44.7844 349498.2108 2.4426 2.6114 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 107.188 463.285 359.277 463.285 465.924 -285.295 359.277 -285.295 -598.765 GPRESSURE: 47660000 234.376 344.587 297.234 284.35 335.649 -210.21 305.92 -16.291 -522.019 PRESSAVG: 47660000 -1.76559 31.9876 27.2391 31.9876 24.2076 -14.8688 27.2391 -14.8688 9.99932 GPRESSAVG: 47660000 -2.15567 31.882 27.0441 30.6898 26.2369 -13.0939 28.787 -15.3284 9.48527 TIMING: 47660000 CPU: 86954.8, 0.00983172/step Wall: 86954.8, 0.00983172/step, 6.39062 hours remaining, 3952.000000 MB of memory 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 1892.1247 10449.4174 6813.0743 93.4708 -81654.6187 696.3909 0.0000 0.0000 24465.9490 -37244.1916 310.9165 -61710.1406 -37067.5719 310.3484 -8.5511 16.0019 349281.9607 10.8138 11.1888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47660000 LDB: ============= START OF LOAD BALANCING ============== 86958 LDB: ============== END OF LOAD BALANCING =============== 86958 LDB: =============== DONE WITH MIGRATION ================ 86958 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86958.4 LDB: Largest compute 2514 load 0.041674 is 12.6% of average load 0.330784 LDB: Average compute 0.012508 is 3.8% of average load 0.330784 LDB: TIME 86958.4 LOAD: AVG 0.330784 MAX 0.356825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86958.4 LOAD: AVG 0.330784 MAX 0.356825 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86958.4 LOAD: AVG 0.330784 MAX 0.349865 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86958.4 LDB: =============== DONE WITH MIGRATION ================ 86958.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47660500 -222.147 160.07 -244.092 160.07 -755.628 228.864 -244.092 228.864 326.213 GPRESSURE: 47660500 -144.91 30.9839 -221.397 135.344 -632.937 352.255 -114.575 117.09 205.418 PRESSAVG: 47660500 20.5542 37.7166 47.4963 37.7166 1.69499 -11.4775 47.4963 -11.4775 -18.9605 GPRESSAVG: 47660500 21.5657 38.1413 47.4372 37.5569 1.19148 -11.1259 47.5643 -12.2479 -17.719 TIMING: 47660500 CPU: 86959.7, 0.0098135/step Wall: 86959.7, 0.0098135/step, 6.37741 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47660500 1944.8015 10358.2105 6816.4835 93.1241 -81728.5601 623.8603 0.0000 0.0000 24324.6000 -37567.4802 309.1202 -61892.0802 -37402.1748 308.9585 -217.1877 -190.8096 349245.1615 1.0962 1.6794 PRESSURE: 47661000 -189.144 232.928 -145.181 232.928 -147.941 -428.938 -145.181 -428.938 408.545 GPRESSURE: 47661000 -93.9758 277.479 -128.197 241.848 -73.5702 -346.976 -187.879 -138.028 312.822 PRESSAVG: 47661000 8.42467 37.2801 -67.8332 37.2801 -31.7245 -11.5323 -67.8332 -11.5323 -4.6934 GPRESSAVG: 47661000 8.19526 36.8928 -67.3127 36.7232 -29.5328 -11.0087 -67.4859 -10.1544 -4.93186 TIMING: 47661000 CPU: 86964.6, 0.0097322/step Wall: 86964.6, 0.0097322/step, 6.32323 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47661000 1890.3089 10349.1173 6759.4946 106.8925 -81477.0207 547.5889 0.0000 0.0000 24311.9880 -37511.6306 308.9599 -61823.6185 -37330.3146 308.1952 23.8200 48.4253 349120.5789 -9.3311 -8.7565 PRESSURE: 47661500 -181.202 189.163 -177.276 189.163 -447.873 -244.944 -177.276 -244.944 -24.4201 GPRESSURE: 47661500 -234.434 115.956 -168.799 147.876 -286.036 -65.5927 -127.339 -319.431 -21.8129 PRESSAVG: 47661500 -54.0834 42.1926 53.9389 42.1926 20.0141 -51.7302 53.9389 -51.7302 -8.15039 GPRESSAVG: 47661500 -53.3033 44.5143 54.64 41.1698 21.9537 -52.6145 52.9047 -51.2814 -6.95985 TIMING: 47661500 CPU: 86969.4, 0.0096731/step Wall: 86969.4, 0.0096731/step, 6.28349 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47661500 1886.2048 10452.8376 6848.5271 85.4625 -81734.9794 637.6966 0.0000 0.0000 24398.8503 -37425.4005 310.0638 -61824.2507 -37250.2872 308.6333 -217.8316 -180.7609 349336.1606 -14.0732 -12.7698 LDB: ============= START OF LOAD BALANCING ============== 86973.6 LDB: ============== END OF LOAD BALANCING =============== 86973.6 LDB: =============== DONE WITH MIGRATION ================ 86973.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86974 LDB: Largest compute 2605 load 0.044733 is 13.6% of average load 0.328225 LDB: Average compute 0.012447 is 3.8% of average load 0.328225 LDB: TIME 86974 LOAD: AVG 0.328225 MAX 0.353102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86974 LOAD: AVG 0.328225 MAX 0.353102 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86974 LOAD: AVG 0.328225 MAX 0.347724 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86974 LDB: =============== DONE WITH MIGRATION ================ 86974 Info: useSync: 1 useProxySync: 0 PRESSURE: 47662000 401.74 144.9 148.288 144.9 314.32 118.173 148.288 118.173 323.294 GPRESSURE: 47662000 521.24 89.1165 169.406 37.9885 251.358 -25.0775 149.167 214.366 309.018 PRESSAVG: 47662000 47.8487 17.8142 48.518 17.8142 -45.5691 -0.391751 48.518 -0.391751 -7.17098 GPRESSAVG: 47662000 49.1762 18.9448 46.5652 16.6771 -46.0555 -0.104341 51.1007 -0.789732 -7.87994 TIMING: 47662000 CPU: 86974.3, 0.00967042/step Wall: 86974.3, 0.00967042/step, 6.2804 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47662000 1875.4922 10384.2782 6873.3731 88.6101 -81753.3384 728.7196 0.0000 0.0000 24240.0557 -37562.8095 308.0458 -61802.8652 -37374.2201 308.3534 346.4512 360.5388 350627.9148 -1.6305 -1.5864 PRESSURE: 47662500 401.395 110.653 185.445 110.653 85.1877 -24.1923 185.445 -24.1923 -72.4838 GPRESSURE: 47662500 291.753 234.537 67.2497 141.802 225.479 -68.2778 64.2483 15.8519 -40.7454 PRESSAVG: 47662500 13.2224 -24.0987 11.0549 -24.0987 12.95 8.78974 11.0549 8.78974 9.81425 GPRESSAVG: 47662500 12.3653 -23.8877 11.5049 -22.505 10.1476 9.95265 9.74882 10.4446 10.595 TIMING: 47662500 CPU: 86979.1, 0.00967534/step Wall: 86979.1, 0.00967534/step, 6.28225 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47662500 1900.2977 10473.7480 6855.8042 98.5134 -81585.6695 430.5764 0.0000 0.0000 24367.3906 -37459.3392 309.6640 -61826.7298 -37282.9636 308.5972 138.0330 158.8289 349223.3377 11.9955 11.0360 PRESSURE: 47663000 -139.766 46.0558 -0.18525 46.0558 102.808 108.62 -0.18525 108.62 66.2173 GPRESSURE: 47663000 -49.2209 -0.838551 -123.161 -45.206 94.9272 122.098 146.354 120.675 51.7923 PRESSAVG: 47663000 55.394 -23.6428 4.65321 -23.6428 -50.9712 51.498 4.65321 51.498 -0.797163 GPRESSAVG: 47663000 55.1939 -24.9012 1.96185 -23.6051 -49.6899 51.9356 4.43413 52.3912 -2.06566 TIMING: 47663000 CPU: 86984, 0.00968802/step Wall: 86984, 0.00968802/step, 6.28914 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47663000 1940.5336 10569.9983 6789.5126 87.4926 -81473.5521 453.3748 0.0000 0.0000 24514.1475 -37118.4927 311.5290 -61632.6402 -36942.8010 309.6513 9.7530 32.4995 349292.2022 1.2085 1.1461 LDB: ============= START OF LOAD BALANCING ============== 86989.1 LDB: ============== END OF LOAD BALANCING =============== 86989.1 LDB: =============== DONE WITH MIGRATION ================ 86989.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86989.5 LDB: Largest compute 95 load 0.046803 is 14.2% of average load 0.329791 LDB: Average compute 0.012462 is 3.8% of average load 0.329791 LDB: TIME 86989.5 LOAD: AVG 0.329791 MAX 0.360232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 86989.5 LOAD: AVG 0.329791 MAX 0.360232 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 86989.5 LOAD: AVG 0.329791 MAX 0.348963 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 86989.5 LDB: =============== DONE WITH MIGRATION ================ 86989.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47663500 19.6155 139.574 124.697 139.574 -102.92 339.19 124.697 339.19 -89.6133 GPRESSURE: 47663500 185.896 235.39 171.47 84.2328 -69.102 252.219 -109.924 435.263 -147.059 PRESSAVG: 47663500 69.6583 -4.08105 -21.2954 -4.08105 -55.1631 -21.8463 -21.2954 -21.8463 4.98598 GPRESSAVG: 47663500 68.6163 -5.48298 -20.7503 -4.96724 -54.676 -20.894 -20.0974 -21.2097 4.0565 TIMING: 47663500 CPU: 86988.8, 0.00976145/step Wall: 86988.8, 0.00976145/step, 6.33545 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47663500 1840.7577 10406.8221 6825.5991 79.8225 -81546.2332 487.3169 0.0000 0.0000 24613.0798 -37292.8351 312.7862 -61905.9150 -37103.8110 310.1746 -57.6394 -10.0884 349572.7526 6.4937 5.9989 PRESSURE: 47664000 -162.224 536.192 75.8616 536.192 -88.2209 -310.418 75.8616 -310.418 406.145 GPRESSURE: 47664000 -53.1559 346.322 33.252 464.709 -107.46 -338.872 -53.1777 -162.474 420.759 PRESSAVG: 47664000 -59.1318 47.3962 32.1546 47.3962 75.9083 32.0011 32.1546 32.0011 11.5813 GPRESSAVG: 47664000 -60.852 48.9499 32.9964 45.7417 74.762 31.1478 30.722 32.2943 13.4596 TIMING: 47664000 CPU: 86993.7, 0.00970469/step Wall: 86993.7, 0.00970469/step, 6.29726 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47664000 1885.6129 10302.5771 6847.6612 93.7639 -81217.5185 503.9346 0.0000 0.0000 24343.0419 -37240.9269 309.3545 -61583.9689 -37063.5348 309.9082 51.9001 86.7144 350264.4106 9.4526 9.1232 PRESSURE: 47664500 300.917 156.233 20.9274 156.233 -410.618 -8.69221 20.9274 -8.69221 158.873 GPRESSURE: 47664500 133.537 124.858 -33.625 55.6251 -212.232 -147.214 141.131 120.958 128.852 PRESSAVG: 47664500 48.6822 58.642 5.73799 58.642 -65.1809 -45.8952 5.73799 -45.8952 -18.4042 GPRESSAVG: 47664500 49.7782 57.5603 6.18638 58.1599 -66.0996 -44.7679 5.46357 -46.7454 -16.9798 TIMING: 47664500 CPU: 86998.5, 0.00969694/step Wall: 86998.5, 0.00969694/step, 6.29089 hours remaining, 3952.000000 MB of memory in use. ENERGY: 47664500 1920.4349 10541.3026 6855.0094 105.8245 -81714.9471 711.9368 0.0000 0.0000 24335.0401 -37245.3988 309.2529 -61580.4389 -37068.6004 309.5020 16.3906 16.7189 350072.3681 -11.6343 -11.1004 LDB: ============= START OF LOAD BALANCING ============== 87004.6 LDB: ============== END OF LOAD BALANCING =============== 87004.6 LDB: =============== DONE WITH MIGRATION ================ 87004.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87005 LDB: Largest compute 95 load 0.044789 is 13.5% of average load 0.330831 LDB: Average compute 0.012505 is 3.8% of average load 0.330831 LDB: TIME 87005 LOAD: AVG 0.330831 MAX 0.352324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952 MB LDB: TIME 87005 LOAD: AVG 0.330831 MAX 0.352324 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: TIME 87005 LOAD: AVG 0.330831 MAX 0.348907 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952 MB LDB: ============== END OF LOAD BALANCING =============== 87005 LDB: =============== DONE WITH MIGRATION ================ 87005 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 -739.263 78.7343 -27.3989 78.7343 -179.259 -165.896 -27.3989 -165.896 -496.721 GPRESSURE: 47665000 -738.075 168.382 -39.5367 56.5893 -139.12 -113.067 0.209665 -219.487 -522.39 PRESSAVG: 47665000 -20.1838 52.3408 13.2583 52.3408 51.4201 -6.77082 13.2583 -6.77082 1.31119 GPRESSAVG: 47665000 -20.2389 52.5273 10.4971 51.1013 51.9275 -6.25659 15.9105 -6.99124 2.6778 TIMING: 47665000 CPU: 87003.4, 0.00974063/step Wall: 87003.4, 0.00974063/step, 6.31788 hours remaining, 3952.136719 MB of memory 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 1944.7807 10510.0882 6867.7558 84.7123 -81573.2986 463.0259 0.0000 0.0000 24405.4630 -37297.4726 310.1478 -61702.9356 -37118.2957 310.4366 -471.7473 -466.5284 350115.5200 10.8492 11.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47665000 PRESSURE: 47665500 -362.792 -72.3434 15.9268 -72.3434 -749.234 44.1276 15.9268 44.1276 -386.623 GPRESSURE: 47665500 -350.82 27.4147 -95.5284 -134.572 -647.9 15.9848 -15.2131 -81.9443 -465.167 PRESSAVG: 47665500 -9.08207 28.0024 -31.4031 28.0024 -34.4133 -6.80798 -31.4031 -6.80798 4.69621 GPRESSAVG: 47665500 -8.08797 28.3152 -30.7186 26.5333 -33.7858 -6.41679 -33.1463 -6.52568 5.76609 TIMING: 47665500 CPU: 87008.3, 0.00971167/step Wall: 87008.3, 0.00971167/step, 6.29775 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47665500 1941.7021 10592.1309 6877.6734 87.5652 -81556.5030 614.9790 0.0000 0.0000 24499.5550 -36942.8976 311.3435 -61442.4525 -36757.4291 310.4399 -499.5496 -487.9623 350869.8845 -12.9331 -12.0359 PRESSURE: 47666000 -412.625 -347.128 267.291 -347.128 -366.454 -102.768 267.291 -102.768 97.6906 GPRESSURE: 47666000 -287.864 -368.815 171.175 -192.322 -336.275 63.5596 71.1105 -157.974 -12.7632 PRESSAVG: 47666000 10.5029 -26.4572 19.9494 -26.4572 14.3805 -72.6844 19.9494 -72.6844 -19.2451 GPRESSAVG: 47666000 9.81251 -27.0536 20.1365 -26.0552 13.2787 -70.8631 19.1368 -72.5676 -18.2173 TIMING: 47666000 CPU: 87013.1, 0.00974038/step Wall: 87013.1, 0.00974038/step, 6.31502 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47666000 1884.6041 10277.1974 6909.7803 91.9679 -81433.7440 524.0227 0.0000 0.0000 24376.4820 -37369.6895 309.7795 -61746.1715 -37196.4308 310.5924 -227.1293 -212.3007 350209.4328 1.8794 1.6246 PRESSURE: 47666500 -338.908 -144.343 297.019 -144.343 19.8344 267.316 297.019 267.316 -511.109 GPRESSURE: 47666500 -414.759 -226.956 289.51 -108.782 63.4868 297.75 320.012 207.984 -436.972 PRESSAVG: 47666500 -13.0862 -14.3204 -17.5136 -14.3204 47.5464 89.3739 -17.5136 89.3739 6.66583 GPRESSAVG: 47666500 -11.7818 -13.886 -17.1374 -13.801 47.7472 88.1079 -17.2679 89.584 5.63614 TIMING: 47666500 CPU: 87018, 0.00968849/step Wall: 87018, 0.00968849/step, 6.28002 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47666500 1923.4408 10390.7325 6875.3447 89.0865 -81460.0722 516.2854 0.0000 0.0000 24449.4747 -37215.7076 310.7071 -61665.1823 -37038.8853 310.0639 -276.7275 -262.7478 350306.2787 13.7087 13.8672 LDB: ============= START OF LOAD BALANCING ============== 87020.2 LDB: ============== END OF LOAD BALANCING =============== 87020.2 LDB: =============== DONE WITH MIGRATION ================ 87020.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87020.6 LDB: Largest compute 2514 load 0.046511 is 14.1% of average load 0.330718 LDB: Average compute 0.012482 is 3.8% of average load 0.330718 LDB: TIME 87020.6 LOAD: AVG 0.330718 MAX 0.355566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87020.6 LOAD: AVG 0.330718 MAX 0.355566 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87020.6 LOAD: AVG 0.330718 MAX 0.350302 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87020.6 LDB: =============== DONE WITH MIGRATION ================ 87020.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47667000 2.69322 109.17 -1.23371 109.17 -262.55 -38.618 -1.23371 -38.618 16.5371 GPRESSURE: 47667000 98.9665 51.6139 -202.277 67.3289 -247.032 17.6728 150.597 123.215 32.8166 PRESSAVG: 47667000 7.19105 6.20783 -6.09574 6.20783 -29.4965 54.6678 -6.09574 54.6678 11.0362 GPRESSAVG: 47667000 6.57913 6.02269 -7.60934 6.07441 -29.5429 53.6292 -4.88232 52.886 9.34758 TIMING: 47667000 CPU: 87022.9, 0.00975428/step Wall: 87022.9, 0.00975428/step, 6.32132 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47667000 1880.6879 10441.7702 6792.7702 97.7048 -81565.7360 729.4853 0.0000 0.0000 24342.1402 -37281.1775 309.3431 -61623.3177 -37110.7234 309.5079 -81.1067 -38.4163 349700.3333 -3.7564 -4.5387 PRESSURE: 47667500 196.142 -310.879 -74.525 -310.879 363.442 -26.8861 -74.525 -26.8861 187.783 GPRESSURE: 47667500 117.036 -412.908 -4.20424 -107.235 370.816 -22.591 0.00236228 10.0959 282.334 PRESSAVG: 47667500 -57.1894 16.3595 32.5531 16.3595 73.3801 32.0793 32.5531 32.0793 0.928821 GPRESSAVG: 47667500 -57.1414 14.8296 33.6899 15.3652 74.8547 32.348 33.2021 32.5281 1.19964 TIMING: 47667500 CPU: 87027.7, 0.00968028/step Wall: 87027.7, 0.00968028/step, 6.27202 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47667500 1831.4897 10449.3857 6840.0238 89.1894 -81615.3270 684.7453 0.0000 0.0000 24100.3872 -37620.1058 306.2709 -61720.4931 -37438.5049 309.4098 249.1221 256.7285 350241.1042 5.7065 6.3043 PRESSURE: 47668000 -206.834 -62.2214 -20.941 -62.2214 30.1646 81.4205 -20.941 81.4205 -132.037 GPRESSURE: 47668000 -138.612 -76.5004 52.2932 -122.484 -109.285 29.8437 -140.679 -93.8678 37.014 PRESSAVG: 47668000 -65.9188 3.57509 8.59105 3.57509 70.9396 26.1695 8.59105 26.1695 26.7295 GPRESSAVG: 47668000 -66.5194 3.31517 10.5041 6.19035 70.0483 26.8926 8.38035 26.6221 26.8159 TIMING: 47668000 CPU: 87032.6, 0.00972589/step Wall: 87032.6, 0.00972589/step, 6.30021 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47668000 1852.3366 10419.2512 6821.7677 102.7494 -81561.6486 705.3133 0.0000 0.0000 24155.9948 -37504.2355 306.9775 -61660.2303 -37328.5097 308.6067 -102.9023 -70.2944 351194.6892 10.5834 10.1149 LDB: ============= START OF LOAD BALANCING ============== 87035.7 LDB: ============== END OF LOAD BALANCING =============== 87035.7 LDB: =============== DONE WITH MIGRATION ================ 87035.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87036.1 LDB: Largest compute 95 load 0.044865 is 13.6% of average load 0.329316 LDB: Average compute 0.012445 is 3.8% of average load 0.329316 LDB: TIME 87036.1 LOAD: AVG 0.329316 MAX 0.360406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87036.1 LOAD: AVG 0.329316 MAX 0.360406 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87036.1 LOAD: AVG 0.329316 MAX 0.348567 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87036.1 LDB: =============== DONE WITH MIGRATION ================ 87036.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47668500 298.775 -109.973 211.442 -109.973 634.239 -213.002 211.442 -213.002 -41.1794 GPRESSURE: 47668500 500.904 -64.8424 235.117 -163.873 489.348 -168.639 517.832 -71.1216 -3.78511 PRESSAVG: 47668500 -77.2026 -24.8714 0.961051 -24.8714 53.1176 2.05062 0.961051 2.05062 -1.46247 GPRESSAVG: 47668500 -75.7189 -25.8051 1.10352 -22.6697 51.7511 0.864367 3.29929 2.53984 -0.887759 TIMING: 47668500 CPU: 87037.4, 0.00977771/step Wall: 87037.4, 0.0097777/step, 6.33242 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47668500 1956.0737 10631.6073 6792.4985 94.5951 -81759.1665 764.4377 0.0000 0.0000 24169.7385 -37350.2157 307.1522 -61519.9542 -37175.3910 309.1421 297.2783 328.8222 349294.5454 -8.5158 -8.2852 PRESSURE: 47669000 -205.133 -93.9893 -122.496 -93.9893 103.237 4.4224 -122.496 4.4224 -745.197 GPRESSURE: 47669000 -290.258 -91.5115 -111.946 -21.3156 169.428 24.3647 -64.7924 -43.0814 -636.83 PRESSAVG: 47669000 -20.8454 28.9353 20.7549 28.9353 -0.0265323 -48.0372 20.7549 -48.0372 -24.0384 GPRESSAVG: 47669000 -22.9265 27.8683 20.628 27.8748 0.521473 -47.9178 19.3447 -47.5913 -21.8864 TIMING: 47669000 CPU: 87042.3, 0.00967549/step Wall: 87042.3, 0.0096755/step, 6.26488 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47669000 1898.7908 10441.5730 6831.7922 76.9314 -81241.6507 345.9038 0.0000 0.0000 24633.7740 -37012.8856 313.0492 -61646.6596 -36833.9784 310.5690 -282.3642 -252.5532 351985.3334 -14.9701 -14.7638 PRESSURE: 47669500 -491.9 -13.547 422.389 -13.547 299.151 -403.279 422.389 -403.279 -66.3362 GPRESSURE: 47669500 -258.553 -121.975 320.698 78.0847 108.664 -303.582 291.963 -341.588 -22.5894 PRESSAVG: 47669500 -76.3566 14.9048 10.3716 14.9048 33.571 48.4477 10.3716 48.4477 -5.12915 GPRESSAVG: 47669500 -74.1833 14.9017 12.0917 14.5357 33.2187 46.3921 12.0341 48.2703 -5.26546 TIMING: 47669500 CPU: 87047.1, 0.00970589/step Wall: 87047.1, 0.00970589/step, 6.28321 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47669500 1874.6846 10421.2048 6879.8697 80.2453 -81336.1856 605.1944 0.0000 0.0000 24690.6649 -36784.3218 313.7722 -61474.9867 -36598.5918 311.7995 -86.3620 -57.4929 351524.2015 -15.9716 -15.4100 LDB: ============= START OF LOAD BALANCING ============== 87051.3 LDB: ============== END OF LOAD BALANCING =============== 87051.3 LDB: =============== DONE WITH MIGRATION ================ 87051.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87051.7 LDB: Largest compute 95 load 0.043921 is 13.3% of average load 0.329139 LDB: Average compute 0.012420 is 3.8% of average load 0.329139 LDB: TIME 87051.7 LOAD: AVG 0.329139 MAX 0.351191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87051.7 LOAD: AVG 0.329139 MAX 0.351191 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87051.7 LOAD: AVG 0.329139 MAX 0.348288 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87051.7 LDB: =============== DONE WITH MIGRATION ================ 87051.7 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 PRESSURE: 47670000 15.608 208.38 98.2751 208.38 -11.8711 18.8071 98.2751 18.8071 815.733 GPRESSURE: 47670000 100.139 12.1928 180.413 169.581 5.64954 -112.628 87.3807 163.626 745.196 PRESSAVG: 47670000 -44.7034 -56.5834 61.53 -56.5834 90.3277 -5.65284 61.53 -5.65284 13.2443 GPRESSAVG: 47670000 -45.6337 -56.2941 61.017 -60.3344 90.569 -6.91289 61.5142 -6.50259 13.0293 TIMING: 47670000 CPU: 87052, 0.00969102/step Wall: 87052, 0.00969102/step, 6.27224 hours remaining, 3952.136719 MB of memory 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 1945.7094 10403.8629 6829.6664 77.5249 -81301.7778 592.0583 0.0000 0.0000 24537.0978 -36915.8582 311.8206 -61452.9559 -36736.0710 311.2296 273.1567 283.6616 351329.6351 19.6229 19.3216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47670000 WRITING VELOCITIES TO RESTART FILE AT STEP 47670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47670500 -269.822 -259.392 -117.509 -259.392 -12.3617 -335.991 -117.509 -335.991 -125.515 GPRESSURE: 47670500 -376.565 -55.9918 -183.215 -518.249 108.252 -292.146 -101.304 -165.458 -145.879 PRESSAVG: 47670500 -23.8516 -10.1755 41.4575 -10.1755 37.0486 -38.6533 41.4575 -38.6533 19.9165 GPRESSAVG: 47670500 -23.1738 -10.2506 41.7893 -8.85103 38.4054 -37.9125 42.7872 -38.4209 18.8177 TIMING: 47670500 CPU: 87056.8, 0.00971556/step Wall: 87056.8, 0.00971556/step, 6.28677 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47670500 1886.6339 10338.2506 6815.3075 92.8472 -81522.0055 704.0474 0.0000 0.0000 24562.9496 -37121.9694 312.1492 -61684.9190 -36939.0153 310.4243 -135.8995 -138.0644 350074.8477 11.0378 11.3498 PRESSURE: 47671000 -83.8737 -81.7143 59.4689 -81.7143 -158.953 179.457 59.4689 179.457 -538.875 GPRESSURE: 47671000 -1.32911 47.6992 -36.6538 -76.0085 -58.3159 107.86 -82.1471 155.127 -602.241 PRESSAVG: 47671000 46.4438 1.39347 12.4688 1.39347 -7.91174 -43.7556 12.4688 -43.7556 19.841 GPRESSAVG: 47671000 44.8156 2.70184 12.2189 -0.186514 -9.50888 -43.9382 12.3682 -42.9107 18.9471 TIMING: 47671000 CPU: 87061.7, 0.00965885/step Wall: 87061.7, 0.00965885/step, 6.24874 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47671000 1916.2149 10286.0210 6777.1342 78.9386 -81279.8603 720.1264 0.0000 0.0000 24401.6424 -37099.7828 310.0992 -61501.4251 -36917.3981 309.9442 -260.5673 -220.6287 352079.8965 19.4577 18.0846 LDB: ============= START OF LOAD BALANCING ============== 87066.7 LDB: ============== END OF LOAD BALANCING =============== 87066.8 LDB: =============== DONE WITH MIGRATION ================ 87066.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87067.1 LDB: Largest compute 95 load 0.046171 is 14.0% of average load 0.328753 LDB: Average compute 0.012410 is 3.8% of average load 0.328753 LDB: TIME 87067.1 LOAD: AVG 0.328753 MAX 0.347401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87067.1 LOAD: AVG 0.328753 MAX 0.347401 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87067.1 LOAD: AVG 0.328753 MAX 0.347401 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87067.1 LDB: =============== DONE WITH MIGRATION ================ 87067.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47671500 -274.006 328.903 -199.555 328.903 -15.0872 -183.125 -199.555 -183.125 209.479 GPRESSURE: 47671500 -142.861 136.638 -222.526 246.668 -61.3518 -191.203 -215.798 -53.9996 176.022 PRESSAVG: 47671500 -8.33039 -11.4483 46.1238 -11.4483 -15.0778 -16.5715 46.1238 -16.5715 0.390668 GPRESSAVG: 47671500 -8.085 -13.4196 46.0899 -9.08167 -16.2278 -16.3223 44.9628 -15.8419 0.0838082 TIMING: 47671500 CPU: 87066.5, 0.00968312/step Wall: 87066.5, 0.00968312/step, 6.26309 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47671500 1903.7554 10341.1472 6892.0364 86.8572 -81594.6962 693.1366 0.0000 0.0000 24313.9558 -37363.8077 308.9849 -61677.7635 -37185.8705 309.8691 -26.5379 -9.3970 351687.2750 -7.6725 -8.0763 PRESSURE: 47672000 -399.449 30.724 -151.217 30.724 -46.6509 -169.921 -151.217 -169.921 374.166 GPRESSURE: 47672000 -430.665 164.823 -192.178 -22.7894 -9.12312 -338.872 -412.009 -185.999 386.94 PRESSAVG: 47672000 -63.3442 -5.80388 -38.9559 -5.80388 54.8828 7.67482 -38.9559 7.67482 -17.1294 GPRESSAVG: 47672000 -62.9175 -5.42023 -39.5326 -6.16914 54.5794 8.07026 -39.0444 9.35594 -15.7758 TIMING: 47672000 CPU: 87071.4, 0.00970187/step Wall: 87071.4, 0.00970187/step, 6.27387 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47672000 1896.1944 10460.0808 6882.3243 85.1511 -81255.0579 588.4268 0.0000 0.0000 24286.4942 -37056.3864 308.6359 -61342.8806 -36891.9206 309.3860 -23.9780 -17.6162 351762.2043 -8.5303 -8.0379 PRESSURE: 47672500 -10.7271 -164.443 160.426 -164.443 -361.349 114.258 160.426 114.258 126.711 GPRESSURE: 47672500 -43.5028 -79.2995 188.759 -47.8982 -278.962 192.491 182.781 23.8069 92.1264 PRESSAVG: 47672500 -7.77387 10.3125 3.7969 10.3125 -16.9097 46.341 3.7969 46.341 -9.61567 GPRESSAVG: 47672500 -8.12687 10.6282 3.99239 10.3694 -16.5213 44.9908 4.68519 48.3308 -10.3275 TIMING: 47672500 CPU: 87076.2, 0.00968728/step Wall: 87076.2, 0.00968728/step, 6.2631 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47672500 1915.0089 10424.2729 6841.4818 97.7619 -81161.4119 684.4252 0.0000 0.0000 24497.3804 -36701.0807 311.3159 -61198.4612 -36519.9651 310.8308 -81.7884 -76.7795 352560.7846 -11.4331 -11.6585 LDB: ============= START OF LOAD BALANCING ============== 87082.3 LDB: ============== END OF LOAD BALANCING =============== 87082.3 LDB: =============== DONE WITH MIGRATION ================ 87082.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87082.7 LDB: Largest compute 95 load 0.047167 is 14.3% of average load 0.329327 LDB: Average compute 0.012426 is 3.8% of average load 0.329327 LDB: TIME 87082.7 LOAD: AVG 0.329327 MAX 0.363773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87082.7 LOAD: AVG 0.329327 MAX 0.363773 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87082.7 LOAD: AVG 0.329327 MAX 0.348092 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87082.7 LDB: =============== DONE WITH MIGRATION ================ 87082.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47673000 303.54 -39.2296 233.3 -39.2296 -222.716 278.944 233.3 278.944 -414.877 GPRESSURE: 47673000 348.086 44.5678 146.972 -31.9251 -309.11 360.915 116.037 256.149 -336.128 PRESSAVG: 47673000 82.7681 79.3008 1.52488 79.3008 -83.831 49.6969 1.52488 49.6969 -15.7477 GPRESSAVG: 47673000 82.3038 77.6379 3.23753 78.5418 -85.5907 50.7474 2.87217 49.7226 -13.2545 TIMING: 47673000 CPU: 87081.1, 0.00970798/step Wall: 87081.1, 0.00970798/step, 6.27513 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47673000 1913.0557 10556.2977 6882.9918 90.3265 -81325.4495 629.1082 0.0000 0.0000 24454.7958 -36798.8740 310.7747 -61253.6698 -36621.9881 310.8517 -111.3510 -99.0507 351573.3639 -5.6035 -5.5138 PRESSURE: 47673500 213.167 93.5725 -90.9262 93.5725 93.9754 -141.595 -90.9262 -141.595 -33.9618 GPRESSURE: 47673500 271.872 35.8957 -181.655 59.3153 35.9916 -111.507 32.68 -15.8418 32.935 PRESSAVG: 47673500 69.9667 26.6626 -57.0198 26.6626 -39.5812 25.4675 -57.0198 25.4675 -22.8936 GPRESSAVG: 47673500 71.8428 26.9059 -56.9179 28.2317 -39.4552 24.7235 -56.1547 26.1518 -23.0154 TIMING: 47673500 CPU: 87085.9, 0.00972216/step Wall: 87085.9, 0.00972215/step, 6.28294 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47673500 1941.6459 10533.3817 6932.2546 90.2499 -81114.0047 474.7643 0.0000 0.0000 24240.5963 -36901.1121 308.0527 -61141.7084 -36722.1584 311.6608 91.0603 113.5995 351535.7544 2.4973 3.1241 PRESSURE: 47674000 11.3343 11.4468 -185.592 11.4468 -381.58 -115.572 -185.592 -115.572 -346.305 GPRESSURE: 47674000 185.294 37.7279 -103.217 136.666 -515.231 -154.627 -68.8323 -198.308 -315.841 PRESSAVG: 47674000 30.8379 8.42998 13.7862 8.42998 1.93896 7.92216 13.7862 7.92216 4.16065 GPRESSAVG: 47674000 28.5924 9.75584 14.1071 8.57059 -0.24374 7.10693 14.899 8.0166 6.27211 TIMING: 47674000 CPU: 87090.8, 0.00976255/step Wall: 87090.8, 0.00976255/step, 6.30769 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47674000 1934.7354 10490.4762 6915.5340 85.6935 -81220.0480 592.3657 0.0000 0.0000 24235.8183 -36965.4249 307.9919 -61201.2432 -36792.9111 310.7403 -238.8500 -215.2591 350863.5783 12.3125 11.5403 PRESSURE: 47674500 557.356 -197.171 111.285 -197.171 -307.239 -27.218 111.285 -27.218 279.111 GPRESSURE: 47674500 459.796 -259.295 185.215 6.8303 -196.209 -210.905 162.534 74.6832 323.595 PRESSAVG: 47674500 65.7979 6.26619 -16.3496 6.26619 -67.7748 21.3912 -16.3496 21.3912 2.94024 GPRESSAVG: 47674500 65.0811 7.51852 -16.0958 7.28208 -67.2492 22.8928 -16.3395 19.2006 1.12249 TIMING: 47674500 CPU: 87095.7, 0.00973926/step Wall: 87095.7, 0.00973926/step, 6.29129 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47674500 1951.4846 10355.3418 6879.6956 87.4240 -81365.0159 821.3119 0.0000 0.0000 24514.1898 -36755.5682 311.5295 -61269.7580 -36585.6403 311.2948 176.4093 195.7276 350137.4409 0.3211 -0.3485 LDB: ============= START OF LOAD BALANCING ============== 87097.9 LDB: ============== END OF LOAD BALANCING =============== 87097.9 LDB: =============== DONE WITH MIGRATION ================ 87097.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87098.3 LDB: Largest compute 2605 load 0.041861 is 12.7% of average load 0.330219 LDB: Average compute 0.012473 is 3.8% of average load 0.330219 LDB: TIME 87098.3 LOAD: AVG 0.330219 MAX 0.354084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87098.3 LOAD: AVG 0.330219 MAX 0.354084 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87098.3 LOAD: AVG 0.330219 MAX 0.349795 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87098.3 LDB: =============== DONE WITH MIGRATION ================ 87098.3 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 1011.14 158.892 390.117 158.892 516.963 46.783 390.117 46.783 565.974 GPRESSURE: 47675000 1028.76 166.498 320.821 29.147 563.52 67.464 343.25 118.936 579.935 PRESSAVG: 47675000 34.3555 -8.06588 45.191 -8.06588 -39.2799 -10.9428 45.191 -10.9428 4.11579 GPRESSAVG: 47675000 35.2033 -9.45776 48.0609 -7.22336 -41.3683 -12.2338 47.1688 -9.44071 3.03745 TIMING: 47675000 CPU: 87100.6, 0.00984764/step Wall: 87100.6, 0.00984765/step, 6.35994 hours remaining, 3952.136719 MB of memory 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 1932.7973 10446.0644 6839.8051 91.8123 -81432.9017 768.4299 0.0000 0.0000 24419.3242 -36934.6685 310.3240 -61353.9928 -36748.8687 311.8252 698.0264 724.0711 349551.5103 -0.2695 -1.0425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47675000 PRESSURE: 47675500 122.552 -79.605 266.093 -79.605 -89.0936 207.877 266.093 207.877 45.0283 GPRESSURE: 47675500 43.9784 -258.258 342.15 -319.926 -173.484 2.42291 58.7831 238.034 147.318 PRESSAVG: 47675500 30.4682 51.1563 -35.7021 51.1563 -44.9852 -82.6521 -35.7021 -82.6521 12.0025 GPRESSAVG: 47675500 31.7302 51.3234 -36.0805 49.135 -45.7519 -81.6819 -35.9447 -81.4199 12.9807 TIMING: 47675500 CPU: 87105.5, 0.00974404/step Wall: 87105.5, 0.00974404/step, 6.29167 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47675500 1964.4095 10505.7959 6868.8009 89.2252 -81126.3337 496.7244 0.0000 0.0000 24427.0446 -36774.3333 310.4221 -61201.3778 -36594.8512 311.9793 26.1621 5.9375 350027.5913 -0.8382 -0.3470 PRESSURE: 47676000 -617.454 -151.653 25.1471 -151.653 -258.235 5.41564 25.1471 5.41564 -913.545 GPRESSURE: 47676000 -547.373 -257.031 -71.8853 -69.1403 -286.629 -185.084 73.8391 352.114 -814.236 PRESSAVG: 47676000 18.748 13.2332 -27.4365 13.2332 -27.2201 -8.69315 -27.4365 -8.69315 5.26386 GPRESSAVG: 47676000 19.0212 13.7122 -28.6887 15.1655 -26.0286 -9.68133 -26.3006 -9.68801 5.87888 TIMING: 47676000 CPU: 87110.4, 0.00984685/step Wall: 87110.4, 0.00984685/step, 6.35669 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47676000 2004.1199 10404.0032 6882.4103 92.8293 -81171.0336 441.5744 0.0000 0.0000 24339.6081 -37006.4885 309.3109 -61346.0966 -36839.9306 311.6116 -596.4112 -549.4124 351475.5659 -1.0694 -0.3762 LDB: ============= START OF LOAD BALANCING ============== 87113.6 LDB: ============== END OF LOAD BALANCING =============== 87113.6 LDB: =============== DONE WITH MIGRATION ================ 87113.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87114 LDB: Largest compute 95 load 0.043186 is 13.1% of average load 0.330779 LDB: Average compute 0.012448 is 3.8% of average load 0.330779 LDB: TIME 87114 LOAD: AVG 0.330779 MAX 0.357273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87114 LOAD: AVG 0.330779 MAX 0.357273 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87114 LOAD: AVG 0.330779 MAX 0.350329 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87114 LDB: =============== DONE WITH MIGRATION ================ 87114 Info: useSync: 1 useProxySync: 0 PRESSURE: 47676500 -426.993 370.428 -16.6136 370.428 -346.214 7.28317 -16.6136 7.28317 -10.4846 GPRESSURE: 47676500 -315.526 369.678 52.1773 410.569 -316.681 -7.70017 28.2589 -120.385 -42.8829 PRESSAVG: 47676500 22.9916 11.1188 -44.2994 11.1188 -52.3687 11.2637 -44.2994 11.2637 -23.5502 GPRESSAVG: 47676500 22.9185 10.8876 -43.6449 13.6476 -51.3336 13.4391 -44.6842 14.9876 -23.9942 TIMING: 47676500 CPU: 87115.3, 0.00980747/step Wall: 87115.3, 0.00980747/step, 6.3299 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47676500 1890.6896 10469.7470 6881.8246 85.8771 -81362.2562 476.1138 0.0000 0.0000 24490.0298 -37067.9744 311.2225 -61558.0041 -36894.0384 310.9594 -261.2305 -225.0299 348833.6543 -17.6424 -17.4698 PRESSURE: 47677000 -249.282 232.113 -169.832 232.113 -151.877 264.226 -169.832 264.226 -170.972 GPRESSURE: 47677000 -138.488 238.547 -176.596 203.56 -291.085 222.956 -150.192 304.849 -107.783 PRESSAVG: 47677000 48.2789 15.5855 -40.1398 15.5855 -36.7914 56.2749 -40.1398 56.2749 0.130395 GPRESSAVG: 47677000 49.8269 15.3159 -40.0451 14.6117 -37.8237 55.9929 -40.3946 55.9419 0.551297 TIMING: 47677000 CPU: 87120.2, 0.00977198/step Wall: 87120.2, 0.00977198/step, 6.30564 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47677000 1937.2382 10315.3805 6830.5840 88.3338 -81654.2885 607.1135 0.0000 0.0000 24325.7248 -37549.9136 309.1345 -61875.6384 -37375.4420 309.2006 -190.7102 -179.1190 349333.5519 3.8726 4.1848 PRESSURE: 47677500 557.912 126.344 -265.478 126.344 210.231 -106.199 -265.478 -106.199 277.701 GPRESSURE: 47677500 394.064 88.537 -136.732 -15.0161 366.955 81.8899 -331.261 -61.7055 268.172 PRESSAVG: 47677500 -23.0787 -36.2399 -79.6815 -36.2399 -7.303 35.7321 -79.6815 35.7321 -19.114 GPRESSAVG: 47677500 -21.2972 -37.842 -79.2419 -35.3018 -8.13328 38.2653 -80.6569 36.8515 -19.1192 TIMING: 47677500 CPU: 87125.1, 0.00978271/step Wall: 87125.1, 0.00978271/step, 6.3112 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47677500 1885.4102 10491.7714 6859.2891 82.9625 -81915.1999 731.7682 0.0000 0.0000 24367.4203 -37496.5783 309.6643 -61863.9986 -37330.8922 309.0938 348.6146 343.0636 349230.7919 -16.4985 -16.1832 LDB: ============= START OF LOAD BALANCING ============== 87129.2 LDB: ============== END OF LOAD BALANCING =============== 87129.2 LDB: =============== DONE WITH MIGRATION ================ 87129.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87129.6 LDB: Largest compute 95 load 0.044586 is 13.5% of average load 0.330274 LDB: Average compute 0.012458 is 3.8% of average load 0.330274 LDB: TIME 87129.6 LOAD: AVG 0.330274 MAX 0.356481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87129.6 LOAD: AVG 0.330274 MAX 0.356481 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87129.6 LOAD: AVG 0.330274 MAX 0.349457 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87129.6 LDB: =============== DONE WITH MIGRATION ================ 87129.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47678000 -585.089 -372.465 -227.484 -372.465 -435.797 289.731 -227.484 289.731 -140.869 GPRESSURE: 47678000 -475.522 -313.299 -162.196 -392.126 -439.199 316.29 -93.3372 289.375 -156.687 PRESSAVG: 47678000 38.0053 51.2554 12.3648 51.2554 -4.19928 20.3893 12.3648 20.3893 -5.0204 GPRESSAVG: 47678000 37.9853 52.3893 12.1273 51.1782 -4.23541 20.1415 12.3331 22.32 -4.02514 TIMING: 47678000 CPU: 87130, 0.00979903/step Wall: 87130, 0.00979903/step, 6.32037 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47678000 1918.0144 10438.9282 6855.2263 89.4764 -81071.2741 324.6590 0.0000 0.0000 24203.6171 -37241.3529 307.5827 -61444.9699 -37074.4573 309.7203 -387.2514 -357.1361 350786.2690 9.5952 9.9083 PRESSURE: 47678500 -104.532 -318.675 7.87895 -318.675 -109.338 -425.412 7.87895 -425.412 229.832 GPRESSURE: 47678500 -64.2637 -216.068 -76.8419 -158.875 -20.0145 -271.425 3.13688 -417.551 210.322 PRESSAVG: 47678500 36.0712 -31.2263 5.25509 -31.2263 -24.0306 12.7592 5.25509 12.7592 28.1133 GPRESSAVG: 47678500 35.4911 -30.4203 3.74316 -32.6031 -21.6807 13.6849 3.27811 12.6081 28.3017 TIMING: 47678500 CPU: 87134.8, 0.00974288/step Wall: 87134.8, 0.00974288/step, 6.28281 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47678500 1914.0966 10409.6937 6902.1323 80.0567 -81508.5181 662.0512 0.0000 0.0000 24405.3720 -37135.1155 310.1466 -61540.4875 -36955.9535 310.0701 5.3208 42.0144 351938.3938 13.3847 14.0374 PRESSURE: 47679000 -149.003 143.539 -270.382 143.539 892.382 82.9187 -270.382 82.9187 227.925 GPRESSURE: 47679000 -72.2987 85.2337 -174.543 -33.9179 812.012 148.554 -299.5 171.954 323.001 PRESSAVG: 47679000 45.7408 14.2266 -25.5953 14.2266 -31.263 15.5502 -25.5953 15.5502 4.4156 GPRESSAVG: 47679000 45.6734 13.2891 -23.5545 15.5401 -30.2094 17.3457 -25.1416 17.1073 3.72345 TIMING: 47679000 CPU: 87139.7, 0.00973086/step Wall: 87139.7, 0.00973086/step, 6.2737 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47679000 1941.3996 10605.5042 6872.1222 96.9099 -81482.7578 679.3119 0.0000 0.0000 24339.1739 -36948.3361 309.3054 -61287.5100 -36779.9439 310.3620 323.7681 354.2382 350826.3833 6.2978 6.3958 LDB: ============= START OF LOAD BALANCING ============== 87144.8 LDB: ============== END OF LOAD BALANCING =============== 87144.8 LDB: =============== DONE WITH MIGRATION ================ 87144.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87145.2 LDB: Largest compute 95 load 0.045661 is 13.9% of average load 0.328655 LDB: Average compute 0.012390 is 3.8% of average load 0.328655 LDB: TIME 87145.2 LOAD: AVG 0.328655 MAX 0.351926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87145.2 LOAD: AVG 0.328655 MAX 0.351926 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87145.2 LOAD: AVG 0.328655 MAX 0.345517 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87145.2 LDB: =============== DONE WITH MIGRATION ================ 87145.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47679500 370.446 -223.946 -99.0193 -223.946 868.862 256.773 -99.0193 256.773 82.6046 GPRESSURE: 47679500 287.136 -59.645 -49.7405 -85.6671 901.807 224.476 -273.087 44.1669 156.797 PRESSAVG: 47679500 7.45671 9.79558 -57.0582 9.79558 -37.6993 15.6082 -57.0582 15.6082 -33.3907 GPRESSAVG: 47679500 6.66749 12.4213 -60.9372 10.5636 -37.3146 16.3074 -54.354 14.2852 -32.9362 TIMING: 47679500 CPU: 87144.6, 0.00975419/step Wall: 87144.6, 0.00975419/step, 6.28739 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47679500 1903.3664 10483.9858 6902.5305 85.0628 -81560.7529 692.8344 0.0000 0.0000 24392.7564 -37100.2166 309.9863 -61492.9730 -36914.2760 310.3939 440.6376 448.5800 350644.2139 -21.2111 -21.1944 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 -527.408 177.806 102.195 177.806 -413.464 204.726 102.195 204.726 304.452 GPRESSURE: 47680000 -414.315 148.133 27.495 99.0808 -375.059 204.494 6.33148 148.067 221.845 PRESSAVG: 47680000 -36.1637 28.5367 37.4404 28.5367 3.05331 -47.6346 37.4404 -47.6346 -3.40605 GPRESSAVG: 47680000 -37.6576 27.757 36.6397 26.3768 3.86299 -46.52 35.9817 -47.1893 -3.14747 TIMING: 47680000 CPU: 87149.5, 0.00985887/step Wall: 87149.5, 0.00985887/step, 6.3535 hours remaining, 3952.136719 MB of memory 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 1911.7099 10427.8367 6815.6004 94.1992 -81411.6407 646.7777 0.0000 0.0000 24410.1627 -37105.3541 310.2075 -61515.5168 -36919.4342 309.9548 -212.1401 -189.1764 350218.8601 -12.1721 -12.3140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47680000 PRESSURE: 47680500 271.199 -414.159 -68.065 -414.159 23.8789 136.569 -68.065 136.569 -468.929 GPRESSURE: 47680500 267.15 -419.71 88.9834 -425.724 40.1578 63.7268 -44.6574 198.244 -451.147 PRESSAVG: 47680500 -40.5555 16.1458 10.0203 16.1458 42.8534 -27.7563 10.0203 -27.7563 33.9731 GPRESSAVG: 47680500 -39.4418 15.6787 11.0061 17.1831 43.3842 -28.8738 10.7198 -28.9093 33.9955 TIMING: 47680500 CPU: 87154.4, 0.00983575/step Wall: 87154.4, 0.00983575/step, 6.33723 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47680500 1919.1338 10420.6953 6774.9564 102.2255 -81237.7269 519.9342 0.0000 0.0000 24264.3645 -37236.4171 308.3547 -61500.7816 -37060.3929 310.1214 -57.9504 -47.9463 350118.9838 12.0903 12.6460 LDB: ============= START OF LOAD BALANCING ============== 87160.5 LDB: ============== END OF LOAD BALANCING =============== 87160.5 LDB: =============== DONE WITH MIGRATION ================ 87160.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87160.9 LDB: Largest compute 95 load 0.046704 is 14.2% of average load 0.329728 LDB: Average compute 0.012443 is 3.8% of average load 0.329728 LDB: TIME 87160.9 LOAD: AVG 0.329728 MAX 0.359479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87160.9 LOAD: AVG 0.329728 MAX 0.359479 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87160.9 LOAD: AVG 0.329728 MAX 0.349351 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87160.9 LDB: =============== DONE WITH MIGRATION ================ 87160.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47681000 -260.1 36.375 326.261 36.375 -888.598 142.464 326.261 142.464 -371.497 GPRESSURE: 47681000 -250.17 -77.1507 201.028 133.452 -759.476 159.137 189.277 -46.2362 -457.288 PRESSAVG: 47681000 -49.5526 9.16885 -47.43 9.16885 28.2004 -51.9378 -47.43 -51.9378 -10.0058 GPRESSAVG: 47681000 -50.1065 9.20221 -46.3728 9.09998 29.5111 -53.232 -47.383 -51.9268 -9.18242 TIMING: 47681000 CPU: 87159.3, 0.00975992/step Wall: 87159.3, 0.00975992/step, 6.28701 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47681000 1940.4966 10354.4046 6857.8543 96.7882 -81416.8071 584.4094 0.0000 0.0000 24393.1410 -37189.7131 309.9912 -61582.8541 -37009.7914 309.8625 -506.7316 -488.9779 350811.3536 -10.4527 -9.9259 PRESSURE: 47681500 -238.686 3.64664 130.689 3.64664 300.149 150.741 130.689 150.741 -272.953 GPRESSURE: 47681500 -186.031 84.2908 133.865 -103.662 340.222 35.7956 179.672 257.606 -250.804 PRESSAVG: 47681500 -24.8077 -52.4194 -28.2522 -52.4194 12.6824 -52.6797 -28.2522 -52.6797 -21.25 GPRESSAVG: 47681500 -23.8796 -52.6583 -29.2967 -51.6812 14.3454 -53.8995 -26.2471 -52.4316 -23.6608 TIMING: 47681500 CPU: 87164.1, 0.00962904/step Wall: 87164.1, 0.00962904/step, 6.20137 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47681500 1904.1615 10421.2409 6807.2577 97.5234 -81201.0559 403.2152 0.0000 0.0000 24397.1591 -37170.4982 310.0423 -61567.6572 -36988.7010 309.6819 -70.4966 -32.2042 352013.1625 -11.1251 -11.0650 PRESSURE: 47682000 -203.501 127.242 -67.0941 127.242 108.245 303.476 -67.0941 303.476 -294.499 GPRESSURE: 47682000 -252.024 156.339 59.6413 -27.7747 200.347 255.399 -59.0113 280.909 -225.472 PRESSAVG: 47682000 25.8279 40.1677 5.53032 40.1677 20.648 22.2125 5.53032 22.2125 -0.736334 GPRESSAVG: 47682000 24.5182 39.2379 4.82259 40.5915 19.4821 22.6346 4.86315 24.2265 0.538387 TIMING: 47682000 CPU: 87169, 0.00977326/step Wall: 87169, 0.00977326/step, 6.29289 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47682000 1905.3809 10421.0486 6779.9283 84.0227 -81343.3853 572.2635 0.0000 0.0000 24364.7292 -37216.0122 309.6301 -61580.7414 -37029.5754 309.7818 -129.9185 -92.3829 350139.1100 15.2465 14.8462 PRESSURE: 47682500 -229.902 149.601 99.8196 149.601 -184.929 -240.739 99.8196 -240.739 -123.495 GPRESSURE: 47682500 -235.234 204.795 12.42 89.7685 -153.503 -264.824 193.297 -185.716 -91.3894 PRESSAVG: 47682500 15.6708 -0.156654 21.3557 -0.156654 -31.5918 -20.0275 21.3557 -20.0275 -22.3383 GPRESSAVG: 47682500 14.6627 0.26351 22.8515 -0.258053 -30.8911 -19.9687 20.6044 -20.0282 -21.9436 TIMING: 47682500 CPU: 87173.9, 0.00975457/step Wall: 87173.9, 0.00975456/step, 6.2795 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47682500 1876.5692 10319.3850 6845.8246 81.9138 -81644.8605 653.7262 0.0000 0.0000 24449.9598 -37417.4818 310.7133 -61867.4416 -37236.8129 309.5958 -179.4420 -160.0422 350200.3704 -12.7531 -12.7240 LDB: ============= START OF LOAD BALANCING ============== 87176.1 LDB: ============== END OF LOAD BALANCING =============== 87176.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87176.1 LDB: ============= START OF LOAD BALANCING ============== 87176.5 LDB: Largest compute 107 load 0.044437 is 13.4% of average load 0.331478 LDB: Average compute 0.012508 is 3.8% of average load 0.331478 LDB: TIME 87176.5 LOAD: AVG 0.331478 MAX 0.353547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87176.5 LOAD: AVG 0.331478 MAX 0.353547 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87176.5 LOAD: AVG 0.331478 MAX 0.350474 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87176.5 LDB: =============== DONE WITH MIGRATION ================ 87176.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47683000 -792.443 -202.427 67.0378 -202.427 37.8262 -141.298 67.0378 -141.298 -496.373 GPRESSURE: 47683000 -682.642 -118.504 111.877 -223.105 -81.0336 -324.278 106.344 -89.3609 -423.567 PRESSAVG: 47683000 78.9019 -0.399003 49.3697 -0.399003 -56.2088 -37.1005 49.3697 -37.1005 -14.8703 GPRESSAVG: 47683000 79.8264 0.279716 49.158 -0.277495 -57.0551 -36.8295 48.9717 -39.4444 -13.3612 TIMING: 47683000 CPU: 87178.8, 0.00983972/step Wall: 87178.8, 0.00983972/step, 6.33296 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47683000 1888.6375 10375.4725 6842.5851 110.0822 -81501.4958 370.9086 0.0000 0.0000 24199.7239 -37714.0861 307.5332 -61913.8099 -37528.1772 308.9604 -416.9967 -395.7475 349734.0876 2.6076 3.1367 PRESSURE: 47683500 26.1468 -14.3464 67.3023 -14.3464 -599.383 233.732 67.3023 233.732 -599.929 GPRESSURE: 47683500 -57.3479 27.0915 107.609 54.7857 -539.249 230.703 40.3572 285.211 -467.344 PRESSAVG: 47683500 19.2074 -27.6019 -16.246 -27.6019 -10.4325 -50.3882 -16.246 -50.3882 -8.37466 GPRESSAVG: 47683500 18.0374 -27.8593 -17.4684 -27.6677 -11.1136 -49.672 -17.572 -50.1153 -6.39518 TIMING: 47683500 CPU: 87183.7, 0.00973045/step Wall: 87183.7, 0.00973045/step, 6.26127 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47683500 1926.8843 10439.0498 6809.8420 79.9128 -81565.8084 612.4989 0.0000 0.0000 24379.0295 -37318.5911 309.8119 -61697.6205 -37139.1297 309.0463 -391.0549 -354.6471 350487.2725 0.1334 0.1762 PRESSURE: 47684000 128.083 -269.411 53.7141 -269.411 9.4653 -87.8088 53.7141 -87.8088 739.399 GPRESSURE: 47684000 245.505 -56.6428 -52.7181 -121.792 31.8458 -110.254 -9.56313 46.4594 657.761 PRESSAVG: 47684000 24.1354 15.2649 -27.0004 15.2649 10.9838 -16.1748 -27.0004 -16.1748 -14.5725 GPRESSAVG: 47684000 24.5721 14.03 -26.9736 14.8283 12.4812 -15.1 -28.4794 -17.3067 -15.733 TIMING: 47684000 CPU: 87188.6, 0.00980275/step Wall: 87188.6, 0.00980275/step, 6.30643 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47684000 1867.5873 10348.9973 6868.2887 90.9454 -81729.1227 783.0448 0.0000 0.0000 24428.3602 -37341.8990 310.4388 -61770.2591 -37165.2152 309.5380 292.3159 311.7042 350852.0015 6.8489 7.1067 LDB: ============= START OF LOAD BALANCING ============== 87191.8 LDB: ============== END OF LOAD BALANCING =============== 87191.8 LDB: =============== DONE WITH MIGRATION ================ 87191.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87192.1 LDB: Largest compute 2514 load 0.045791 is 13.9% of average load 0.329751 LDB: Average compute 0.012457 is 3.8% of average load 0.329751 LDB: TIME 87192.2 LOAD: AVG 0.329751 MAX 0.359565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87192.2 LOAD: AVG 0.329751 MAX 0.359565 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87192.2 LOAD: AVG 0.329751 MAX 0.349376 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87192.2 LDB: =============== DONE WITH MIGRATION ================ 87192.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47684500 -133.329 -335.637 241.093 -335.637 -123.278 192.786 241.093 192.786 379.587 GPRESSURE: 47684500 -8.58116 -196.031 452.473 -438.492 -102.388 182.656 154.688 95.8547 341.995 PRESSAVG: 47684500 5.9668 48.116 8.29034 48.116 6.32596 -42.8722 8.29034 -42.8722 -1.17442 GPRESSAVG: 47684500 6.91184 47.4304 8.38213 50.5964 5.60961 -42.8563 8.86418 -43.1029 -1.23665 TIMING: 47684500 CPU: 87193.5, 0.00982619/step Wall: 87193.5, 0.00982619/step, 6.32015 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47684500 1929.8466 10292.6479 6893.8942 102.3138 -81280.6222 447.7076 0.0000 0.0000 24231.1339 -37383.0782 307.9324 -61614.2121 -37207.7215 308.6720 40.9933 77.0088 350086.0395 3.7061 3.7616 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 599.762 339.596 330.776 339.596 328.373 -107.987 330.776 -107.987 -438.415 GPRESSURE: 47685000 620.776 280.659 233.033 166.176 374.006 -65.989 417.462 3.80294 -473.875 PRESSAVG: 47685000 -20.6974 -23.4304 -61.9703 -23.4304 14.3971 -1.53112 -61.9703 -1.53112 -25.9984 GPRESSAVG: 47685000 -20.4669 -22.098 -61.8019 -23.7548 16.7144 0.504953 -61.2416 -3.11436 -24.9966 TIMING: 47685000 CPU: 87198.4, 0.00986004/step Wall: 87198.4, 0.00986004/step, 6.34055 hours remaining, 3952.136719 MB of memory 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 1939.3784 10445.4673 6908.2148 81.8748 -81502.1304 674.0142 0.0000 0.0000 24418.8857 -37034.2951 310.3184 -61453.1808 -36852.8953 310.6348 163.2403 173.6355 350068.8488 -10.7663 -9.5831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47685000 PRESSURE: 47685500 237.625 -92.2126 390.121 -92.2126 373.484 -11.2098 390.121 -11.2098 291.537 GPRESSURE: 47685500 285.086 -103.444 205.344 -119.101 257.884 -21.2192 362.278 -18.244 436.698 PRESSAVG: 47685500 -16.5726 -38.8765 22.3989 -38.8765 29.594 24.9578 22.3989 24.9578 9.99574 GPRESSAVG: 47685500 -15.0419 -38.9416 22.5845 -39.8968 28.7675 25.2245 23.5137 25.9023 10.5864 TIMING: 47685500 CPU: 87203.3, 0.00980298/step Wall: 87203.3, 0.00980298/step, 6.3025 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47685500 1915.5079 10521.8413 6872.0412 96.1102 -81653.6032 647.2417 0.0000 0.0000 24511.6312 -37089.2298 311.4970 -61600.8610 -36908.9380 311.2381 300.8820 326.5560 349327.0247 7.6724 8.1040 LDB: ============= START OF LOAD BALANCING ============== 87207.5 LDB: ============== END OF LOAD BALANCING =============== 87207.5 LDB: =============== DONE WITH MIGRATION ================ 87207.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87207.9 LDB: Largest compute 91 load 0.045260 is 13.7% of average load 0.330548 LDB: Average compute 0.012457 is 3.8% of average load 0.330548 LDB: TIME 87207.9 LOAD: AVG 0.330548 MAX 0.359789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87207.9 LOAD: AVG 0.330548 MAX 0.359789 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87207.9 LOAD: AVG 0.330548 MAX 0.350063 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87207.9 LDB: =============== DONE WITH MIGRATION ================ 87207.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47686000 337.18 -51.6688 388.953 -51.6688 391.915 212.451 388.953 212.451 310.074 GPRESSURE: 47686000 391.119 -135.315 471.011 -99.7615 481.37 260.21 224.096 74.4534 222.349 PRESSAVG: 47686000 -12.7015 16.6057 48.6306 16.6057 41.4088 53.2732 48.6306 53.2732 12.1048 GPRESSAVG: 47686000 -11.4359 17.6875 49.0424 16.3488 40.7081 52.3614 47.7221 55.0235 13.6055 TIMING: 47686000 CPU: 87208.2, 0.00976448/step Wall: 87208.2, 0.00976448/step, 6.27639 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47686000 1936.1746 10576.5806 6863.6135 90.1417 -81311.7831 636.6774 0.0000 0.0000 24172.7724 -37035.8229 307.1907 -61208.5953 -36862.7950 310.3056 346.3892 364.9461 350150.4119 13.6040 14.2926 PRESSURE: 47686500 -84.7646 -190.479 -306.525 -190.479 104.766 41.9189 -306.525 41.9189 284.914 GPRESSURE: 47686500 -243.044 -49.3503 -277.902 -124.231 205.435 114.278 5.61188 -165.516 341.516 PRESSAVG: 47686500 16.6604 23.2764 28.9527 23.2764 10.801 24.143 28.9527 24.143 23.7954 GPRESSAVG: 47686500 16.7326 24.0809 30.2797 25.7705 10.5803 25.2966 29.9734 24.2316 25.4653 TIMING: 47686500 CPU: 87213.1, 0.00970908/step Wall: 87213.1, 0.00970908/step, 6.23943 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47686500 1953.3108 10555.5726 6852.0071 95.9273 -81792.3074 745.4627 0.0000 0.0000 24335.5313 -37254.4956 309.2591 -61590.0268 -37071.5533 311.1051 101.6386 101.3025 349313.7189 17.0856 17.5927 PRESSURE: 47687000 423.522 -355.44 -129.358 -355.44 218.781 -330.716 -129.358 -330.716 268.886 GPRESSURE: 47687000 428.531 -396.213 -6.54494 -375.142 287.674 -268.628 -147.906 -242.146 231.917 PRESSAVG: 47687000 -8.22027 21.0165 -5.82364 21.0165 -14.7872 -61.2983 -5.82364 -61.2983 -1.0855 GPRESSAVG: 47687000 -6.48565 21.3416 -6.50492 19.8876 -13.8316 -60.3465 -5.95575 -58.3981 -3.56758 TIMING: 47687000 CPU: 87217.9, 0.00976093/step Wall: 87217.9, 0.00976093/step, 6.2714 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47687000 1954.9684 10514.9019 6852.2584 89.1741 -81620.8943 617.9704 0.0000 0.0000 24415.5775 -37176.0437 310.2763 -61591.6212 -36998.1779 310.1154 303.7299 316.0404 350600.5745 -8.0310 -7.9616 LDB: ============= START OF LOAD BALANCING ============== 87223 LDB: ============== END OF LOAD BALANCING =============== 87223 LDB: =============== DONE WITH MIGRATION ================ 87223 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87223.4 LDB: Largest compute 2514 load 0.045194 is 13.7% of average load 0.329720 LDB: Average compute 0.012480 is 3.8% of average load 0.329720 LDB: TIME 87223.4 LOAD: AVG 0.32972 MAX 0.35588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87223.4 LOAD: AVG 0.32972 MAX 0.35588 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87223.4 LOAD: AVG 0.32972 MAX 0.348443 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87223.4 LDB: =============== DONE WITH MIGRATION ================ 87223.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47687500 -115.079 -100.342 89.8672 -100.342 -430.47 -216.74 89.8672 -216.74 -172.01 GPRESSURE: 47687500 -27.1968 -163.61 86.7289 -100.739 -416.257 -281.335 84.4046 -117.27 -266.881 PRESSAVG: 47687500 45.4136 -13.3505 -0.330868 -13.3505 -47.9419 -62.62 -0.330868 -62.62 24.5767 GPRESSAVG: 47687500 43.1339 -13.5072 1.31422 -12.5686 -46.7676 -63.1712 1.82348 -64.9534 23.8336 TIMING: 47687500 CPU: 87222.8, 0.0097344/step Wall: 87222.8, 0.0097344/step, 6.253 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47687500 1874.3746 10474.6945 6904.9367 77.8228 -81539.2333 590.2601 0.0000 0.0000 24511.4290 -37105.7156 311.4944 -61617.1446 -36923.1825 310.0027 -239.1862 -236.7782 351605.5234 7.3494 6.7333 PRESSURE: 47688000 -41.0824 -112.847 90.5334 -112.847 -131.262 -107.009 90.5334 -107.009 -251.718 GPRESSURE: 47688000 -85.4096 -295.454 38.894 -253.36 -121.248 7.98347 236.628 -9.3354 -127.859 PRESSAVG: 47688000 29.2207 -1.61952 37.636 -1.61952 -93.9111 -9.3606 37.636 -9.3606 -0.101506 GPRESSAVG: 47688000 29.2424 -2.87551 37.1698 -2.16222 -94.2777 -10.3151 37.2388 -9.18461 1.47764 TIMING: 47688000 CPU: 87227.6, 0.00964229/step Wall: 87227.6, 0.00964229/step, 6.19249 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47688000 1936.2758 10439.9221 6872.9390 94.7575 -81652.2093 831.4215 0.0000 0.0000 24377.0210 -37099.8724 309.7864 -61476.8934 -36919.8651 310.8485 -141.3540 -111.5056 350994.2091 -21.5973 -21.1859 PRESSURE: 47688500 -26.3928 -14.6489 -96.3986 -14.6489 251.623 259.75 -96.3986 259.75 -367.48 GPRESSURE: 47688500 87.6813 -78.3654 28.748 82.0593 250.576 218.512 -190.091 167.767 -416.34 PRESSAVG: 47688500 52.5211 -7.38134 -3.33627 -7.38134 -48.0116 2.73247 -3.33627 2.73247 8.4885 GPRESSAVG: 47688500 54.0877 -8.32273 -2.38646 -7.43316 -48.3837 3.40616 -5.49188 2.2949 7.59715 TIMING: 47688500 CPU: 87232.5, 0.00974523/step Wall: 87232.5, 0.00974523/step, 6.25725 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47688500 1905.6366 10404.8045 6875.4328 85.1216 -81492.7034 712.9190 0.0000 0.0000 24595.1739 -36913.6151 312.5587 -61508.7890 -36726.6688 310.8253 -47.4167 -26.0276 350181.4126 4.3327 4.4337 LDB: ============= START OF LOAD BALANCING ============== 87238.6 LDB: ============== END OF LOAD BALANCING =============== 87238.6 LDB: =============== DONE WITH MIGRATION ================ 87238.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87239 LDB: Largest compute 107 load 0.045535 is 13.8% of average load 0.330045 LDB: Average compute 0.012480 is 3.8% of average load 0.330045 LDB: TIME 87239 LOAD: AVG 0.330045 MAX 0.352262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87239 LOAD: AVG 0.330045 MAX 0.352262 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87239 LOAD: AVG 0.330045 MAX 0.349513 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87239 LDB: =============== DONE WITH MIGRATION ================ 87239 Info: useSync: 1 useProxySync: 0 PRESSURE: 47689000 -108.128 141.987 -130.36 141.987 111.201 -155.769 -130.36 -155.769 310.372 GPRESSURE: 47689000 -100.014 212.537 -36.6451 -19.8393 123.042 -190.133 78.1613 -388.432 370.373 PRESSAVG: 47689000 55.937 24.5006 -75.9391 24.5006 -22.4278 14.9027 -75.9391 14.9027 0.764416 GPRESSAVG: 47689000 54.3166 22.7328 -75.5104 25.7205 -21.5791 12.2771 -74.046 13.8815 0.407113 TIMING: 47689000 CPU: 87237.4, 0.00975256/step Wall: 87237.4, 0.00975256/step, 6.2606 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47689000 1896.6034 10504.5773 6885.7793 87.3718 -81516.9542 761.0705 0.0000 0.0000 24378.5479 -37003.0041 309.8058 -61381.5520 -36834.4333 310.7055 104.4815 131.1339 350149.1383 11.4245 11.0482 PRESSURE: 47689500 -123.47 -30.745 -21.0101 -30.745 -216.477 -340.6 -21.0101 -340.6 -591.498 GPRESSURE: 47689500 -141.876 -171.85 241.366 -43.9738 -79.5587 -463.634 -58.4494 -325.576 -627.962 PRESSAVG: 47689500 -49.6221 -8.4901 -2.1085 -8.4901 12.1351 10.1229 -2.1085 10.1229 9.99142 GPRESSAVG: 47689500 -47.906 -7.82448 -1.63065 -8.99496 12.5749 8.59339 -3.11939 10.1273 9.98657 TIMING: 47689500 CPU: 87242.3, 0.00974124/step Wall: 87242.3, 0.00974124/step, 6.25198 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47689500 1877.9132 10483.6980 6882.6713 91.7244 -81468.8613 631.3580 0.0000 0.0000 24334.4011 -37167.0954 309.2447 -61501.4965 -37000.0315 311.2996 -310.4816 -283.1323 350328.6260 -9.1652 -8.4482 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 -290.966 -215.075 -5.6294 -215.075 28.3626 -103.603 -5.6294 -103.603 -391.234 GPRESSURE: 47690000 -336.369 -226.504 7.59606 -9.43478 2.63717 -100.883 -5.98923 -86.137 -355.16 PRESSAVG: 47690000 10.8981 0.015806 -30.9094 0.015806 2.41123 -67.9822 -30.9094 -67.9822 -35.5529 GPRESSAVG: 47690000 9.95797 2.10392 -29.9484 -0.195955 2.72422 -68.3192 -33.603 -68.8366 -36.4361 TIMING: 47690000 CPU: 87247.1, 0.0097009/step Wall: 87247.1, 0.00970091/step, 6.22475 hours remaining, 3952.136719 MB of memory 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 1912.5424 10361.0379 6911.6008 92.1751 -81371.6037 465.5985 0.0000 0.0000 24399.7406 -37228.9084 310.0751 -61628.6490 -37045.7185 309.7542 -217.9461 -229.6306 350019.6698 -7.4145 -7.9180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47690000 PRESSURE: 47690500 157.492 107.311 -109.384 107.311 286.393 -377.962 -109.384 -377.962 315.478 GPRESSURE: 47690500 149.832 190.908 -71.9599 33.9833 439.878 -486.819 -7.77463 -286.614 173.636 PRESSAVG: 47690500 -32.0648 8.18021 -19.3481 8.18021 13.9342 6.63182 -19.3481 6.63182 3.26523 GPRESSAVG: 47690500 -32.7116 6.81684 -18.7547 6.63692 15.8057 6.78326 -18.9045 7.76992 4.43286 TIMING: 47690500 CPU: 87251.9, 0.00967937/step Wall: 87251.9, 0.00967937/step, 6.20959 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47690500 1918.0616 10509.7640 6891.4555 90.2183 -81566.8588 574.4703 0.0000 0.0000 24578.7446 -37004.1445 312.3499 -61582.8891 -36823.3299 310.3032 253.1211 254.4488 348658.1149 -4.9551 -4.1577 LDB: ============= START OF LOAD BALANCING ============== 87254.1 LDB: ============== END OF LOAD BALANCING =============== 87254.1 LDB: =============== DONE WITH MIGRATION ================ 87254.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87254.5 LDB: Largest compute 91 load 0.043941 is 13.2% of average load 0.332061 LDB: Average compute 0.012500 is 3.8% of average load 0.332061 LDB: TIME 87254.5 LOAD: AVG 0.332061 MAX 0.356527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87254.5 LOAD: AVG 0.332061 MAX 0.356527 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87254.5 LOAD: AVG 0.332061 MAX 0.351591 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87254.5 LDB: =============== DONE WITH MIGRATION ================ 87254.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47691000 135.254 -84.208 -97.2063 -84.208 44.9477 57.1215 -97.2063 57.1215 343.281 GPRESSURE: 47691000 235.562 -50.4464 -112.668 45.6293 96.0457 104.193 -477.557 85.8362 303.8 PRESSAVG: 47691000 -6.86408 4.87131 -14.747 4.87131 47.8316 -100.629 -14.747 -100.629 -7.65597 GPRESSAVG: 47691000 -7.89447 6.26072 -15.6572 5.01561 46.9304 -103.161 -14.4133 -99.5588 -7.37124 TIMING: 47691000 CPU: 87256.8, 0.0097669/step Wall: 87256.8, 0.0097669/step, 6.26438 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47691000 1859.4789 10588.4905 6855.0512 104.0687 -81630.6976 694.7498 0.0000 0.0000 24263.1816 -37265.6769 308.3397 -61528.8585 -37087.3830 311.0373 174.4941 211.8026 350031.3828 11.1038 10.5549 PRESSURE: 47691500 429.625 -130.38 293.55 -130.38 -83.2942 197.045 293.55 197.045 304.868 GPRESSURE: 47691500 526.375 -88.4667 219.117 -119.743 38.6034 239.331 157.122 142.074 146.302 PRESSAVG: 47691500 5.35236 39.6487 -6.41142 39.6487 -19.361 -52.8988 -6.41142 -52.8988 22.6663 GPRESSAVG: 47691500 6.94706 39.1468 -8.51531 39.3882 -19.4342 -52.7706 -3.89299 -54.764 22.2481 TIMING: 47691500 CPU: 87261.7, 0.00970805/step Wall: 87261.7, 0.00970805/step, 6.22529 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47691500 1936.9276 10499.1820 6904.8808 84.4438 -81871.5819 774.3765 0.0000 0.0000 24485.9036 -37185.8676 311.1700 -61671.7712 -37012.4046 311.1143 217.0663 237.0935 349475.1173 2.8859 3.2537 PRESSURE: 47692000 -176.224 95.6215 -118.289 95.6215 -445.131 -118.247 -118.289 -118.247 280.671 GPRESSURE: 47692000 -146.263 7.36346 -148.941 122.917 -305.507 -187.659 -10.7431 -87.003 145.817 PRESSAVG: 47692000 -0.731092 -4.93514 -2.47998 -4.93514 -8.44958 -30.872 -2.47998 -30.872 -14.9034 GPRESSAVG: 47692000 -0.55482 -4.68885 -2.32668 -4.14556 -9.38239 -27.6228 -2.28758 -31.4683 -15.4473 TIMING: 47692000 CPU: 87266.5, 0.00973516/step Wall: 87266.5, 0.00973516/step, 6.24132 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47692000 1970.5931 10495.2193 6895.2977 95.4283 -81662.9959 641.4605 0.0000 0.0000 24404.4639 -37160.5331 310.1351 -61564.9969 -36988.4436 310.1366 -113.5614 -101.9843 349738.0058 -8.0280 -8.4615 LDB: ============= START OF LOAD BALANCING ============== 87269.7 LDB: ============== END OF LOAD BALANCING =============== 87269.7 LDB: =============== DONE WITH MIGRATION ================ 87269.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87270.1 LDB: Largest compute 95 load 0.043895 is 13.3% of average load 0.330066 LDB: Average compute 0.012461 is 3.8% of average load 0.330066 LDB: TIME 87270.1 LOAD: AVG 0.330066 MAX 0.349768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87270.1 LOAD: AVG 0.330066 MAX 0.349768 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87270.1 LOAD: AVG 0.330066 MAX 0.34958 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87270.1 LDB: =============== DONE WITH MIGRATION ================ 87270.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47692500 175.78 198.214 90.7002 198.214 623.015 389.885 90.7002 389.885 545.38 GPRESSURE: 47692500 279.276 11.7701 92.3528 154.582 574.951 342.426 140.172 276.683 536.951 PRESSAVG: 47692500 24.6064 22.409 19.5489 22.409 17.6821 -30.1177 19.5489 -30.1177 -14.5028 GPRESSAVG: 47692500 25.017 20.9257 18.4915 22.9727 16.904 -31.0854 18.0797 -27.0014 -14.4807 TIMING: 47692500 CPU: 87271.4, 0.00979426/step Wall: 87271.4, 0.00979426/step, 6.27785 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47692500 1862.2986 10318.7661 6845.1052 91.0396 -81770.3313 770.1219 0.0000 0.0000 24328.6012 -37554.3987 309.1710 -61882.9999 -37377.6173 310.1060 448.0583 463.7259 349646.0915 9.2619 9.1468 PRESSURE: 47693000 -133.192 34.1013 253.717 34.1013 50.3786 6.61621 253.717 6.61621 -105.876 GPRESSURE: 47693000 -58.4185 -172.389 323.062 -23.4131 15.2314 0.837723 4.24265 -47.3484 -136.024 PRESSAVG: 47693000 33.9337 35.9303 11.3133 35.9303 -23.2361 -31.2188 11.3133 -31.2188 30.082 GPRESSAVG: 47693000 36.428 38.0279 10.5307 38.6204 -23.4865 -30.4129 12.7289 -32.213 28.9214 TIMING: 47693000 CPU: 87276.3, 0.00970847/step Wall: 87276.3, 0.00970847/step, 6.22151 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47693000 1848.7996 10506.2003 6805.4543 87.9403 -81251.1775 508.0322 0.0000 0.0000 24266.9128 -37227.8379 308.3871 -61494.7507 -37057.4293 309.3285 -62.8965 -59.7370 351427.1852 13.5932 13.9543 PRESSURE: 47693500 70.0345 177.764 535.143 177.764 -179.078 51.63 535.143 51.63 214.926 GPRESSURE: 47693500 118.377 201.409 692.491 127.983 -138.958 155.305 228.583 184.489 185.445 PRESSAVG: 47693500 12.323 22.2756 33.8556 22.2756 -12.0072 -37.0281 33.8556 -37.0281 10.2359 GPRESSAVG: 47693500 11.1837 24.9411 35.5928 21.6168 -9.84509 -36.0389 32.3381 -37.0005 9.78686 TIMING: 47693500 CPU: 87281.2, 0.00978986/step Wall: 87281.2, 0.00978986/step, 6.27231 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47693500 1872.1691 10472.3290 6883.3773 105.6213 -81299.4239 599.1047 0.0000 0.0000 24507.2549 -36859.5677 311.4414 -61366.8225 -36679.3124 310.8827 35.2941 54.9546 350127.0319 3.5173 3.7085 LDB: ============= START OF LOAD BALANCING ============== 87285.3 LDB: ============== END OF LOAD BALANCING =============== 87285.3 LDB: =============== DONE WITH MIGRATION ================ 87285.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87285.7 LDB: Largest compute 95 load 0.043325 is 13.1% of average load 0.330091 LDB: Average compute 0.012427 is 3.8% of average load 0.330091 LDB: TIME 87285.7 LOAD: AVG 0.330091 MAX 0.355144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87285.7 LOAD: AVG 0.330091 MAX 0.355144 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87285.7 LOAD: AVG 0.330091 MAX 0.348421 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87285.7 LDB: =============== DONE WITH MIGRATION ================ 87285.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47694000 -344.564 -55.5921 257.631 -55.5921 240.301 86.2359 257.631 86.2359 -264.902 GPRESSURE: 47694000 -249.967 45.0831 210.961 -115.106 314.912 115.398 209.794 167.495 -388.485 PRESSAVG: 47694000 -22.5618 10.3694 33.5717 10.3694 25.7741 9.92521 33.5717 9.92521 -21.3004 GPRESSAVG: 47694000 -22.7599 9.18497 33.7117 10.7625 25.285 8.06068 32.0076 11.104 -21.1841 TIMING: 47694000 CPU: 87286, 0.00970906/step Wall: 87286, 0.00970906/step, 6.21919 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47694000 1917.6644 10407.2649 6820.2539 85.7337 -81367.4160 594.7470 0.0000 0.0000 24601.6315 -36940.1207 312.6407 -61541.7522 -36760.6758 311.0692 -123.0548 -107.8468 351005.9088 -6.0294 -6.2197 PRESSURE: 47694500 -328.476 182.017 157.97 182.017 -45.3458 43.1389 157.97 43.1389 -410.643 GPRESSURE: 47694500 -219.442 171.084 126.631 53.9071 -143.149 83.1687 2.0113 113.351 -356.518 PRESSAVG: 47694500 -83.9744 13.2129 14.2612 13.2129 33.0528 -15.4523 14.2612 -15.4523 -1.19794 GPRESSAVG: 47694500 -83.8384 13.6943 13.3267 11.3499 32.4631 -14.6294 16.7117 -14.1518 -1.38934 TIMING: 47694500 CPU: 87290.9, 0.00974019/step Wall: 87290.9, 0.00974019/step, 6.23778 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47694500 1903.9902 10484.1564 6882.3652 85.4616 -81438.8232 764.6247 0.0000 0.0000 24430.8202 -36887.4048 310.4700 -61318.2250 -36701.6224 311.7474 -261.4881 -239.7030 350519.1450 -17.3732 -17.5882 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 100.14 -94.2639 -73.9836 -94.2639 -235.945 228.79 -73.9836 228.79 199.93 GPRESSURE: 47695000 2.60382 -4.60969 -99.1596 34.7913 -105.019 90.7616 -216.921 162.843 253.182 PRESSAVG: 47695000 -1.03833 18.7979 -50.7111 18.7979 6.09099 -74.7316 -50.7111 -74.7316 17.6486 GPRESSAVG: 47695000 -2.85283 17.6236 -50.1853 19.5893 6.88323 -74.0307 -49.9633 -73.8031 18.1481 TIMING: 47695000 CPU: 87295.8, 0.00979878/step Wall: 87295.8, 0.00979878/step, 6.27394 hours remaining, 3952.136719 MB of memory 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 1922.1091 10515.7261 6859.0867 95.9672 -81570.3575 683.1720 0.0000 0.0000 24470.1869 -37024.1095 310.9703 -61494.2964 -36848.6105 311.8351 21.3749 50.2557 349023.4492 7.5671 7.3928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47695000 LDB: ============= START OF LOAD BALANCING ============== 87300.9 LDB: ============== END OF LOAD BALANCING =============== 87300.9 LDB: =============== DONE WITH MIGRATION ================ 87300.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87301.3 LDB: Largest compute 91 load 0.041600 is 12.5% of average load 0.331617 LDB: Average compute 0.012458 is 3.8% of average load 0.331617 LDB: TIME 87301.3 LOAD: AVG 0.331617 MAX 0.355759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87301.3 LOAD: AVG 0.331617 MAX 0.355759 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87301.3 LOAD: AVG 0.331617 MAX 0.350974 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87301.3 LDB: =============== DONE WITH MIGRATION ================ 87301.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47695500 -275.525 -219.898 -98.9039 -219.898 568.063 30.2384 -98.9039 30.2384 617.959 GPRESSURE: 47695500 -100.813 -199.791 -65.4637 -157.013 500.324 -40.558 -18.6546 -30.7555 575.655 PRESSAVG: 47695500 -4.1598 -32.507 10.4431 -32.507 -24.2823 -48.0301 10.4431 -48.0301 20.8959 GPRESSAVG: 47695500 -3.82026 -33.3166 11.0185 -31.9598 -25.3561 -48.6197 8.64669 -46.9774 19.9953 TIMING: 47695500 CPU: 87300.7, 0.00976856/step Wall: 87300.7, 0.00976856/step, 6.25323 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47695500 1934.4607 10480.9475 6884.0300 90.5536 -81594.8517 714.1975 0.0000 0.0000 24485.0067 -37005.6557 311.1587 -61490.6624 -36825.3634 310.9987 303.4990 325.0556 349381.3519 -2.5154 -3.0604 PRESSURE: 47696000 53.9563 409.25 -195.968 409.25 73.4699 -136.24 -195.968 -136.24 -90.8297 GPRESSURE: 47696000 114.411 264.753 -106.875 375.668 147.467 -142.884 -286.842 -162.355 -146.142 PRESSAVG: 47696000 -36.839 -29.1693 -24.0229 -29.1693 22.1666 -46.4808 -24.0229 -46.4808 0.00852726 GPRESSAVG: 47696000 -36.5963 -27.7105 -24.4696 -29.5146 20.8306 -44.208 -24.8329 -48.2929 0.373653 TIMING: 47696000 CPU: 87305.6, 0.00975159/step Wall: 87305.6, 0.00975159/step, 6.24102 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47696000 1867.0988 10290.9077 6817.9300 91.2829 -81542.7541 743.6515 0.0000 0.0000 24451.9860 -37279.8973 310.7390 -61731.8833 -37092.5557 310.2258 12.1989 38.5789 349945.1081 -4.8880 -5.1307 PRESSURE: 47696500 478.346 -65.1723 -33.1642 -65.1723 57.0994 -196.545 -33.1642 -196.545 49.613 GPRESSURE: 47696500 462.772 48.8495 -52.1735 31.6855 129.345 -291.568 -2.21503 -192.997 64.3862 PRESSAVG: 47696500 46.7059 13.5865 17.1401 13.5865 -47.5141 -24.9314 17.1401 -24.9314 -24.3821 GPRESSAVG: 47696500 44.7922 10.9097 14.8871 14.1825 -46.683 -25.0214 17.8538 -24.7199 -24.8228 TIMING: 47696500 CPU: 87310.4, 0.00972425/step Wall: 87310.4, 0.00972425/step, 6.22217 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47696500 1953.9433 10295.7445 6918.2781 84.6130 -81763.6834 859.0742 0.0000 0.0000 24400.4137 -37251.6166 310.0836 -61652.0303 -37071.1478 309.8764 195.0194 218.8343 350129.0018 -8.3968 -8.9045 LDB: ============= START OF LOAD BALANCING ============== 87316.5 LDB: ============== END OF LOAD BALANCING =============== 87316.5 LDB: =============== DONE WITH MIGRATION ================ 87316.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87316.9 LDB: Largest compute 826 load 0.045716 is 13.9% of average load 0.329521 LDB: Average compute 0.012448 is 3.8% of average load 0.329521 LDB: TIME 87316.9 LOAD: AVG 0.329521 MAX 0.354214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87316.9 LOAD: AVG 0.329521 MAX 0.354214 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87316.9 LOAD: AVG 0.329521 MAX 0.347371 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87316.9 LDB: =============== DONE WITH MIGRATION ================ 87316.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47697000 535.696 -92.7323 239.234 -92.7323 394.752 -212.723 239.234 -212.723 -198.515 GPRESSURE: 47697000 592.345 -73.3414 347.973 -196.865 357.375 -154.3 146.641 -277.073 -78.2171 PRESSAVG: 47697000 -18.3521 7.83187 31.5719 7.83187 -15.4148 15.7686 31.5719 15.7686 -20.7416 GPRESSAVG: 47697000 -16.7173 8.54194 31.9916 11.1431 -14.308 18.5561 30.1219 14.8429 -20.6374 TIMING: 47697000 CPU: 87315.3, 0.00979037/step Wall: 87315.3, 0.00979037/step, 6.26312 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47697000 1963.0504 10455.8153 6869.2290 90.0609 -81780.3830 932.8815 0.0000 0.0000 24458.9131 -37010.4326 310.8271 -61469.3457 -36839.0690 309.9002 243.9776 290.5011 350495.5044 -18.1695 -17.2209 PRESSURE: 47697500 432.472 -54.3108 -121.183 -54.3108 469.35 13.3862 -121.183 13.3862 272.263 GPRESSURE: 47697500 379.024 46.5036 19.882 -145.726 584.131 142.859 -229.023 -43.9073 226.2 PRESSAVG: 47697500 -33.2169 -3.4407 -32.8227 -3.4407 -10.0178 -55.0701 -32.8227 -55.0701 -29.919 GPRESSAVG: 47697500 -33.7349 -3.34945 -33.5248 -4.56841 -10.3033 -55.4652 -32.1071 -54.9869 -30.0495 TIMING: 47697500 CPU: 87320.2, 0.00971661/step Wall: 87320.2, 0.00971661/step, 6.21458 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47697500 1939.6293 10467.6069 6843.0695 89.0517 -81305.6538 761.0071 0.0000 0.0000 24298.6420 -36906.6474 308.7903 -61205.2894 -36735.2126 310.1521 391.3618 396.4515 350843.7291 -24.3846 -24.6959 PRESSURE: 47698000 -212.388 -262.179 215.924 -262.179 -448.175 291.456 215.924 291.456 330.306 GPRESSURE: 47698000 -68.3368 -164.241 194.282 -4.95519 -392.699 220.316 -10.0794 71.7378 179.721 PRESSAVG: 47698000 -44.9906 55.3511 93.0137 55.3511 5.14248 -59.5 93.0137 -59.5 -8.76511 GPRESSAVG: 47698000 -45.4301 55.0929 92.6017 56.7611 5.2028 -59.4327 95.3912 -61.2915 -9.95143 TIMING: 47698000 CPU: 87325, 0.00970507/step Wall: 87325, 0.00970507/step, 6.20585 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47698000 1887.3772 10557.6820 6853.1977 90.7792 -81336.2358 483.8688 0.0000 0.0000 24455.8646 -37007.4662 310.7883 -61463.3308 -36836.1959 311.0420 -110.0856 -93.7717 350632.8711 -16.2044 -16.7263 PRESSURE: 47698500 -20.1299 -188.077 93.9794 -188.077 472.952 236.799 93.9794 236.799 398.76 GPRESSURE: 47698500 -120.983 -157.764 191.415 -77.2362 562.021 144.779 -54.7682 97.047 466.785 PRESSAVG: 47698500 -17.8316 6.13907 33.2912 6.13907 46.7898 53.8523 33.2912 53.8523 7.64375 GPRESSAVG: 47698500 -18.5305 3.41711 32.2412 5.45034 45.3387 52.2173 32.5061 51.6935 8.28494 TIMING: 47698500 CPU: 87329.9, 0.00972504/step Wall: 87329.9, 0.00972504/step, 6.21727 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47698500 1872.5772 10478.0993 6879.8656 90.4985 -81540.4688 704.1369 0.0000 0.0000 24513.6912 -37001.6000 311.5232 -61515.2912 -36822.2971 310.3562 283.8607 302.6077 349771.5785 12.2007 11.6977 LDB: ============= START OF LOAD BALANCING ============== 87332.1 LDB: ============== END OF LOAD BALANCING =============== 87332.1 LDB: =============== DONE WITH MIGRATION ================ 87332.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87332.5 LDB: Largest compute 2632 load 0.042560 is 12.9% of average load 0.330632 LDB: Average compute 0.012465 is 3.8% of average load 0.330632 LDB: TIME 87332.5 LOAD: AVG 0.330632 MAX 0.360383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87332.5 LOAD: AVG 0.330632 MAX 0.360383 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87332.5 LOAD: AVG 0.330632 MAX 0.349655 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87332.5 LDB: =============== DONE WITH MIGRATION ================ 87332.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47699000 84.4112 485.44 66.2504 485.44 -163.759 52.4706 66.2504 52.4706 554.391 GPRESSURE: 47699000 146.186 234.418 224.607 350.006 -200.391 -62.9222 -54.8857 -123.304 602.02 PRESSAVG: 47699000 54.7809 -63.8732 28.2974 -63.8732 -8.84988 50.3106 28.2974 50.3106 4.06555 GPRESSAVG: 47699000 56.0472 -62.2075 27.8014 -64.8427 -9.43532 51.0533 27.4471 49.3589 3.45009 TIMING: 47699000 CPU: 87334.8, 0.00982178/step Wall: 87334.8, 0.00982178/step, 6.27775 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47699000 1899.2164 10474.5482 6852.3237 94.2847 -81639.6286 605.6609 0.0000 0.0000 24744.8172 -36968.7775 314.4604 -61713.5946 -36792.8870 311.3663 158.3476 182.6050 348460.2393 16.6655 16.6873 PRESSURE: 47699500 -297.406 -146.662 71.6805 -146.662 454.555 137.887 71.6805 137.887 161.097 GPRESSURE: 47699500 -121.653 -185.907 48.6357 20.5748 343.323 111.757 -37.765 -45.2643 114.911 PRESSAVG: 47699500 -16.3262 19.279 -5.4392 19.279 -1.15792 -50.3686 -5.4392 -50.3686 -0.597313 GPRESSAVG: 47699500 -16.4605 20.6328 -4.50747 21.5359 -0.881954 -51.93 -7.22181 -48.0943 -0.474434 TIMING: 47699500 CPU: 87339.7, 0.00972459/step Wall: 87339.7, 0.00972459/step, 6.21428 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47699500 1896.7816 10559.7393 6896.9301 80.6514 -81596.2333 685.3123 0.0000 0.0000 24622.2637 -36854.5549 312.9029 -61476.8186 -36666.2505 312.2891 106.0821 112.1934 349833.2743 -6.0271 -5.9390 WRITING COORDINATES TO DCD FILE AT STEP 47700000 WRITING COORDINATES TO RESTART FILE AT STEP 47700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47700000 458.404 15.585 168.712 15.585 -215.167 -221.354 168.712 -221.354 -290.953 GPRESSURE: 47700000 594.705 5.69861 223.881 -40.2306 -265.36 -106.44 216.193 -116.236 -360.429 PRESSAVG: 47700000 -12.131 -13.2015 -1.71668 -13.2015 -11.1318 -32.6352 -1.71668 -32.6352 -2.79122 GPRESSAVG: 47700000 -11.8778 -10.9272 -2.85719 -15.2815 -11.4997 -31.8826 -1.63384 -32.4393 -4.77724 TIMING: 47700000 CPU: 87344.5, 0.00972948/step Wall: 87344.5, 0.00972948/step, 6.21606 hours remaining, 3952.136719 MB of memory 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 1892.4869 10469.5503 6857.7298 83.4138 -81534.8541 731.7086 0.0000 0.0000 24577.7905 -36922.1741 312.3378 -61499.9646 -36748.3108 310.9493 -15.9051 -10.3615 350163.5148 -8.6847 -9.3849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47700000 LDB: ============= START OF LOAD BALANCING ============== 87347.8 LDB: ============== END OF LOAD BALANCING =============== 87347.8 LDB: =============== DONE WITH MIGRATION ================ 87347.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87348.2 LDB: Largest compute 2548 load 0.044291 is 13.4% of average load 0.330107 LDB: Average compute 0.012466 is 3.8% of average load 0.330107 LDB: TIME 87348.2 LOAD: AVG 0.330107 MAX 0.355057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87348.2 LOAD: AVG 0.330107 MAX 0.355057 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87348.2 LOAD: AVG 0.330107 MAX 0.349454 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87348.2 LDB: =============== DONE WITH MIGRATION ================ 87348.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47700500 330.898 -99.8031 -406.738 -99.8031 363.285 -155.919 -406.738 -155.919 101.926 GPRESSURE: 47700500 319.153 -212.13 -474.421 -20.8154 286.242 -179.346 -483.355 -42.8252 216.398 PRESSAVG: 47700500 56.5938 30.2305 -6.83077 30.2305 -14.7927 -26.5451 -6.83077 -26.5451 -7.03651 GPRESSAVG: 47700500 55.347 28.5654 -7.02334 32.3877 -15.6098 -27.5557 -6.77913 -27.1514 -6.19779 TIMING: 47700500 CPU: 87349.5, 0.00987643/step Wall: 87349.5, 0.00987643/step, 6.30857 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47700500 1915.5064 10510.2338 6879.6484 67.4290 -81414.9455 517.2700 0.0000 0.0000 24511.1265 -37013.7315 311.4906 -61524.8580 -36828.6861 310.5459 265.3700 273.9311 349796.3418 11.5882 11.1798 PRESSURE: 47701000 405.937 158.052 321.544 158.052 -54.8898 -88.6532 321.544 -88.6532 543.865 GPRESSURE: 47701000 287.82 93.6361 180.452 -124.083 81.3386 13.6679 179.637 -114.754 603.521 PRESSAVG: 47701000 27.4896 3.83916 33.7977 3.83916 -39.9801 -18.9883 33.7977 -18.9883 -32.3791 GPRESSAVG: 47701000 27.7783 3.54643 33.6619 5.26742 -39.8088 -17.1306 32.6886 -19.1072 -32.8411 TIMING: 47701000 CPU: 87354.3, 0.009662/step Wall: 87354.3, 0.009662/step, 6.17026 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47701000 1926.2287 10331.2606 6857.2392 91.1169 -81655.3123 665.4366 0.0000 0.0000 24387.3121 -37396.7183 309.9171 -61784.0304 -37213.2897 309.4821 298.3042 324.2266 350637.8673 -14.9565 -14.9572 PRESSURE: 47701500 -448.897 -39.5572 199.748 -39.5572 188.593 -331.226 199.748 -331.226 -178.868 GPRESSURE: 47701500 -322.72 26.1076 195.878 -97.718 150.465 -250.975 17.7174 -144.03 -256.852 PRESSAVG: 47701500 -17.799 74.517 17.9489 74.517 -5.33396 51.3317 17.9489 51.3317 -4.96823 GPRESSAVG: 47701500 -16.9012 75.6389 17.9262 75.8649 -4.6574 49.7572 19.0084 52.9564 -4.08117 TIMING: 47701500 CPU: 87359.2, 0.00969395/step Wall: 87359.2, 0.00969395/step, 6.18932 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47701500 1901.9574 10358.4003 6872.2360 90.6130 -81347.3141 457.6249 0.0000 0.0000 24549.5018 -37116.9806 311.9783 -61666.4825 -36939.2154 310.0473 -146.3908 -143.0357 350738.3713 -9.3671 -8.5466 LDB: ============= START OF LOAD BALANCING ============== 87363.3 LDB: ============== END OF LOAD BALANCING =============== 87363.3 LDB: =============== DONE WITH MIGRATION ================ 87363.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87363.7 LDB: Largest compute 2514 load 0.045779 is 13.9% of average load 0.329899 LDB: Average compute 0.012441 is 3.8% of average load 0.329899 LDB: TIME 87363.7 LOAD: AVG 0.329899 MAX 0.351037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87363.7 LOAD: AVG 0.329899 MAX 0.351037 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87363.7 LOAD: AVG 0.329899 MAX 0.34909 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87363.7 LDB: =============== DONE WITH MIGRATION ================ 87363.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47702000 -172.574 -326.891 -33.1619 -326.891 169.276 335.965 -33.1619 335.965 -5.03689 GPRESSURE: 47702000 -69.1947 -224.715 -150.345 -179.282 185.817 257.47 -19.7901 410.148 -94.0928 PRESSAVG: 47702000 -3.66279 33.6139 -27.3086 33.6139 -25.873 -32.5128 -27.3086 -32.5128 -7.04322 GPRESSAVG: 47702000 -3.80121 34.8629 -26.2545 32.6096 -24.5535 -32.3947 -26.8165 -35.06 -6.70812 TIMING: 47702000 CPU: 87364, 0.0097345/step Wall: 87364, 0.0097345/step, 6.21386 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47702000 1951.0826 10520.5958 6887.6798 97.5763 -81678.4653 776.4014 0.0000 0.0000 24359.4597 -37085.6698 309.5632 -61445.1295 -36906.4023 311.0829 -2.7783 7.5098 350613.3739 -12.1930 -11.6876 PRESSURE: 47702500 -93.063 69.2692 175.487 69.2692 10.174 172.078 175.487 172.078 109.885 GPRESSURE: 47702500 -39.601 -76.3594 -39.4538 60.436 73.0541 192.016 430.969 166.978 29.8337 PRESSAVG: 47702500 -23.2729 27.5859 59.9236 27.5859 42.8098 -7.48982 59.9236 -7.48982 16.2583 GPRESSAVG: 47702500 -24.357 26.4235 60.2292 27.8673 42.6909 -6.89032 57.4325 -8.61486 15.9695 TIMING: 47702500 CPU: 87368.9, 0.00972943/step Wall: 87368.9, 0.00972943/step, 6.20927 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47702500 1933.8051 10373.7648 6842.0129 85.1916 -81811.0381 781.3421 0.0000 0.0000 24402.6585 -37392.2631 310.1122 -61794.9216 -37206.9265 309.8839 8.9985 21.0956 350610.0809 11.9317 11.4344 PRESSURE: 47703000 -269.119 152.07 57.795 152.07 -647.898 49.7402 57.795 49.7402 -877.985 GPRESSURE: 47703000 -257.254 53.7709 77.6312 155.522 -577.938 -1.16836 -66.5634 32.5414 -897.955 PRESSAVG: 47703000 -32.9574 58.7748 63.6595 58.7748 39.3943 10.6815 63.6595 10.6815 10.083 GPRESSAVG: 47703000 -30.732 57.6552 64.0564 57.6118 39.5645 10.1442 62.98 9.97165 11.2778 TIMING: 47703000 CPU: 87373.7, 0.00965694/step Wall: 87373.7, 0.00965694/step, 6.16166 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47703000 1918.1280 10470.2748 6889.2351 87.3681 -81130.6929 480.3079 0.0000 0.0000 24201.6506 -37083.7283 307.5577 -61285.3790 -36912.8681 309.7229 -598.3340 -577.7156 350714.0831 5.5066 6.7034 LDB: ============= START OF LOAD BALANCING ============== 87378.8 LDB: ============== END OF LOAD BALANCING =============== 87378.8 LDB: =============== DONE WITH MIGRATION ================ 87378.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87379.2 LDB: Largest compute 2515 load 0.043528 is 13.2% of average load 0.330501 LDB: Average compute 0.012453 is 3.8% of average load 0.330501 LDB: TIME 87379.2 LOAD: AVG 0.330501 MAX 0.355054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87379.2 LOAD: AVG 0.330501 MAX 0.355054 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87379.2 LOAD: AVG 0.330501 MAX 0.349276 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87379.2 LDB: =============== DONE WITH MIGRATION ================ 87379.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47703500 -45.6643 218.941 266.597 218.941 -251.987 -172.525 266.597 -172.525 189.098 GPRESSURE: 47703500 45.3723 223.284 229.34 199.201 -256.133 -79.1652 265.268 -17.9488 151.876 PRESSAVG: 47703500 19.1422 24.4521 25.5865 24.4521 -12.386 20.8711 25.5865 20.8711 0.441779 GPRESSAVG: 47703500 16.5674 24.7149 25.88 26.0993 -12.8638 20.2887 26.2393 22.9944 -0.852044 TIMING: 47703500 CPU: 87378.6, 0.00969357/step Wall: 87378.6, 0.00969357/step, 6.18369 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47703500 1944.1352 10361.4525 6890.2063 104.3708 -81380.3265 628.2699 0.0000 0.0000 24455.7460 -36996.1458 310.7868 -61451.8918 -36824.1283 310.0801 -36.1845 -19.6282 350708.2123 2.3993 0.9505 PRESSURE: 47704000 -146.325 -24.7175 -178.872 -24.7175 -158.137 -16.5202 -178.872 -16.5202 7.19921 GPRESSURE: 47704000 -90.4447 -233.959 -246.964 -47.2602 -274.913 -127.883 41.1724 -201.356 74.7672 PRESSAVG: 47704000 22.0328 20.2287 -4.61537 20.2287 -56.8371 29.2336 -4.61537 29.2336 10.6861 GPRESSAVG: 47704000 21.2478 20.8201 -6.75917 18.121 -57.1773 29.6158 -6.05326 28.5073 10.389 TIMING: 47704000 CPU: 87383.4, 0.00965334/step Wall: 87383.4, 0.00965333/step, 6.15668 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47704000 1941.2573 10489.8765 6860.1786 100.2362 -81309.6608 483.2870 0.0000 0.0000 24431.9264 -37002.8989 310.4841 -61434.8253 -36822.8014 310.7356 -99.0876 -96.8635 349873.6073 -8.0394 -8.5135 PRESSURE: 47704500 -121.488 -34.6437 129.596 -34.6437 -498.997 -105.653 129.596 -105.653 -278.069 GPRESSURE: 47704500 -123.191 -120.924 227.304 134.552 -519.149 -136.149 -57.9801 -81.1449 -196.184 PRESSAVG: 47704500 -0.081919 69.9259 15.283 69.9259 -10.6344 44.1521 15.283 44.1521 2.11247 GPRESSAVG: 47704500 0.657703 68.9229 14.8523 70.4549 -13.0386 45.4653 15.8914 44.9902 2.10966 TIMING: 47704500 CPU: 87388.2, 0.00965353/step Wall: 87388.2, 0.00965353/step, 6.15547 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47704500 1918.5356 10390.1413 6895.3689 106.0444 -81543.2760 672.7887 0.0000 0.0000 24316.4141 -37243.9830 309.0162 -61560.3971 -37056.3022 310.6027 -299.5180 -279.5079 349605.9376 -2.8680 -3.4238 LDB: ============= START OF LOAD BALANCING ============== 87394.2 LDB: ============== END OF LOAD BALANCING =============== 87394.2 LDB: =============== DONE WITH MIGRATION ================ 87394.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87394.6 LDB: Largest compute 2515 load 0.045597 is 13.7% of average load 0.331635 LDB: Average compute 0.012466 is 3.8% of average load 0.331635 LDB: TIME 87394.6 LOAD: AVG 0.331635 MAX 0.362468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87394.6 LOAD: AVG 0.331635 MAX 0.362468 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87394.6 LOAD: AVG 0.331635 MAX 0.350608 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87394.6 LDB: =============== DONE WITH MIGRATION ================ 87394.6 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 -548.896 -48.0602 -265.287 -48.0602 -43.5399 -380.055 -265.287 -380.055 -553.76 GPRESSURE: 47705000 -592.35 -134.522 -268.124 -112.312 -73.225 -332.742 -363.477 -238.616 -455.468 PRESSAVG: 47705000 48.0196 48.5277 25.7821 48.5277 -10.5485 -25.3927 25.7821 -25.3927 16.4568 GPRESSAVG: 47705000 47.3473 47.0061 26.6052 49.2644 -12.1534 -27.1636 26.3401 -27.4314 18.5347 TIMING: 47705000 CPU: 87393, 0.00961469/step Wall: 87393, 0.00961469/step, 6.12936 hours remaining, 3952.136719 MB of memory 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 1930.2921 10385.0952 6857.5807 90.5742 -80922.9787 243.1488 0.0000 0.0000 24311.3919 -37104.8957 308.9523 -61416.2876 -36929.8055 309.9320 -382.0654 -373.6810 351604.8769 17.9760 17.9095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47705000 PRESSURE: 47705500 407.975 32.6654 123.427 32.6654 419.062 212.585 123.427 212.585 323.303 GPRESSURE: 47705500 544.542 90.5303 -27.6921 207.297 313.117 175.396 144.714 98.29 389.213 PRESSAVG: 47705500 63.4289 -9.22867 -17.1205 -9.22867 -35.2792 -12.2668 -17.1205 -12.2668 7.63186 GPRESSAVG: 47705500 63.7368 -8.58715 -17.3036 -8.32953 -36.2241 -12.0767 -18.4408 -11.7803 7.61444 TIMING: 47705500 CPU: 87397.8, 0.00962152/step Wall: 87397.8, 0.00962152/step, 6.13239 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47705500 1902.7457 10520.7670 6872.9418 75.9228 -81664.7756 796.4648 0.0000 0.0000 24753.6112 -36742.3223 314.5721 -61495.9335 -36556.8867 310.9198 383.4466 415.6240 349257.7527 11.9272 11.7090 PRESSURE: 47706000 -180.478 -141.95 157.373 -141.95 190.752 -170.563 157.373 -170.563 -86.7143 GPRESSURE: 47706000 -191.886 -137.155 113.103 -109.151 86.7367 -92.4299 234.873 -244.332 109.48 PRESSAVG: 47706000 -0.91292 -32.3027 21.2604 -32.3027 2.34037 28.9142 21.2604 28.9142 -7.23802 GPRESSAVG: 47706000 -1.85417 -32.699 20.6765 -31.6999 3.61479 28.6755 22.6692 25.9 -4.91668 TIMING: 47706000 CPU: 87402.6, 0.00958785/step Wall: 87402.6, 0.00958785/step, 6.10959 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47706000 1891.9214 10475.1989 6854.1590 86.2021 -81433.6909 535.6607 0.0000 0.0000 24585.8695 -37004.6794 312.4404 -61590.5489 -36826.2627 311.3841 -25.4801 1.4435 348603.9749 -1.9369 -1.0520 PRESSURE: 47706500 -376.047 46.3747 174.386 46.3747 323.788 -84.8265 174.386 -84.8265 -45.3441 GPRESSURE: 47706500 -514.596 -0.923242 137.012 104.966 499.006 -104.256 105.62 20.4935 39.0039 PRESSAVG: 47706500 -5.35427 31.8992 27.476 31.8992 -16.6651 -43.1821 27.476 -43.1821 21.3171 GPRESSAVG: 47706500 -5.12745 33.2436 27.2017 31.577 -17.2777 -45.4755 26.3065 -41.2047 20.4601 TIMING: 47706500 CPU: 87407.5, 0.0096405/step Wall: 87407.5, 0.0096405/step, 6.1418 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47706500 1908.5772 10419.5732 6808.4396 99.6378 -81712.3904 679.9049 0.0000 0.0000 24375.8312 -37420.4264 309.7712 -61796.2576 -37251.2303 310.5216 -32.5343 7.8044 351288.6051 -0.2341 -0.6484 LDB: ============= START OF LOAD BALANCING ============== 87409.6 LDB: ============== END OF LOAD BALANCING =============== 87409.6 LDB: =============== DONE WITH MIGRATION ================ 87409.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87410 LDB: Largest compute 2632 load 0.045624 is 13.9% of average load 0.328753 LDB: Average compute 0.012434 is 3.8% of average load 0.328753 LDB: TIME 87410 LOAD: AVG 0.328753 MAX 0.350072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87410 LOAD: AVG 0.328753 MAX 0.350072 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87410 LOAD: AVG 0.328753 MAX 0.348309 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87410 LDB: =============== DONE WITH MIGRATION ================ 87410 Info: useSync: 1 useProxySync: 0 PRESSURE: 47707000 425.03 -162.452 -60.667 -162.452 203.535 -220.976 -60.667 -220.976 399.752 GPRESSURE: 47707000 410.775 -149.188 20.2378 -97.2584 263.287 -217.554 149.749 -322.101 457.816 PRESSAVG: 47707000 -22.352 78.2921 75.1588 78.2921 -13.281 -35.124 75.1588 -35.124 4.53243 GPRESSAVG: 47707000 -23.1361 75.746 73.4733 79.3821 -12.9471 -34.9739 75.0238 -35.5382 5.67714 TIMING: 47707000 CPU: 87412.3, 0.00967434/step Wall: 87412.3, 0.00967433/step, 6.16201 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47707000 1839.3464 10372.7585 6859.6998 92.2568 -81646.2465 832.2576 0.0000 0.0000 24328.2841 -37321.6434 309.1670 -61649.9274 -37144.6998 309.4782 342.7723 377.2927 350692.9401 -10.3669 -10.1354 PRESSURE: 47707500 93.7983 403.438 -38.2683 403.438 -158.983 100.19 -38.2683 100.19 301.665 GPRESSURE: 47707500 123.926 234.947 -76.997 247.896 -127.382 115.468 25.4858 108.743 256.604 PRESSAVG: 47707500 5.781 19.4901 -9.90836 19.4901 0.368919 64.5603 -9.90836 64.5603 -6.78135 GPRESSAVG: 47707500 4.35387 19.8325 -10.8245 17.6568 2.59141 65.1408 -9.42359 65.0549 -7.61478 TIMING: 47707500 CPU: 87417.2, 0.00972098/step Wall: 87417.2, 0.00972098/step, 6.19037 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47707500 1873.4644 10413.4038 6849.7424 90.4051 -81582.9285 669.9621 0.0000 0.0000 24470.9415 -37215.0092 310.9799 -61685.9507 -37032.5379 309.9353 78.8266 84.3828 349593.2837 -0.2105 -0.2232 PRESSURE: 47708000 715.051 -111.378 -177.516 -111.378 -201.26 297.076 -177.516 297.076 -230.457 GPRESSURE: 47708000 673.172 -113.435 -245.103 -138.905 -111.817 266.105 -117.351 520.703 -183.56 PRESSAVG: 47708000 -45.5231 -12.223 33.5956 -12.223 -34.8792 31.3864 33.5956 31.3864 0.735509 GPRESSAVG: 47708000 -46.0042 -11.4179 35.9913 -12.7368 -35.5492 31.0915 32.875 31.3402 0.863917 TIMING: 47708000 CPU: 87422, 0.00973254/step Wall: 87422, 0.00973254/step, 6.19638 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47708000 1861.8897 10380.4126 6837.8102 75.1242 -81264.4910 422.8384 0.0000 0.0000 24480.7138 -37205.7022 311.1041 -61686.4160 -37026.5854 309.4384 94.4447 125.9318 349327.8835 -26.5556 -26.8965 LDB: ============= START OF LOAD BALANCING ============== 87425.2 LDB: ============== END OF LOAD BALANCING =============== 87425.2 LDB: =============== DONE WITH MIGRATION ================ 87425.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87425.6 LDB: Largest compute 100 load 0.042526 is 12.9% of average load 0.330223 LDB: Average compute 0.012462 is 3.8% of average load 0.330223 LDB: TIME 87425.6 LOAD: AVG 0.330223 MAX 0.353702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87425.6 LOAD: AVG 0.330223 MAX 0.353702 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87425.6 LOAD: AVG 0.330223 MAX 0.349746 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87425.6 LDB: =============== DONE WITH MIGRATION ================ 87425.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47708500 -402.928 309.467 50.4342 309.467 43.6656 48.2962 50.4342 48.2962 -165.307 GPRESSURE: 47708500 -321.417 278.565 100.931 52.8513 -12.7555 111.211 93.5502 65.6287 -154.46 PRESSAVG: 47708500 37.1934 -56.3329 38.1585 -56.3329 -35.0442 57.3106 38.1585 57.3106 -15.9158 GPRESSAVG: 47708500 37.2164 -56.1182 39.2401 -56.406 -32.2788 58.501 37.8675 56.3334 -17.6052 TIMING: 47708500 CPU: 87426.9, 0.00970142/step Wall: 87426.9, 0.00970142/step, 6.17522 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47708500 1904.1614 10496.9170 6875.7534 92.5152 -81371.7001 603.2832 0.0000 0.0000 24460.6371 -36938.4328 310.8490 -61399.0699 -36757.5491 311.0315 -174.8563 -162.8777 350083.4413 -4.5889 -4.2225 PRESSURE: 47709000 4.17 327.238 174.109 327.238 -337.522 -213.579 174.109 -213.579 -1105.94 GPRESSURE: 47709000 -169.469 313.017 187.894 236.086 -230.126 -239.68 117.577 -54.417 -959.876 PRESSAVG: 47709000 33.2804 11.4187 44.1503 11.4187 -27.9327 -6.97315 44.1503 -6.97315 22.1713 GPRESSAVG: 47709000 34.9531 8.64537 42.9495 12.5047 -28.2891 -8.24975 45.3801 -5.30371 21.1006 TIMING: 47709000 CPU: 87431.7, 0.00967458/step Wall: 87431.7, 0.00967458/step, 6.15679 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47709000 1929.3578 10350.3866 6870.2387 81.0949 -81338.7482 512.0299 0.0000 0.0000 24520.5389 -37075.1015 311.6102 -61595.6403 -36883.8535 310.5078 -479.7651 -453.1572 352787.2368 9.1730 9.2548 PRESSURE: 47709500 -202.017 -227.212 173.836 -227.212 -387.876 -85.9003 173.836 -85.9003 -222.211 GPRESSURE: 47709500 -108.011 -157.175 91.1047 -291.622 -389.69 10.7259 81.3635 93.1942 -243.474 PRESSAVG: 47709500 8.63875 40.9005 54.8218 40.9005 -49.0653 31.7924 54.8218 31.7924 18.4167 GPRESSAVG: 47709500 11.4225 40.1255 55.6771 38.8266 -49.1268 31.7529 53.8737 32.1235 18.4116 TIMING: 47709500 CPU: 87436.5, 0.00967733/step Wall: 87436.5, 0.00967733/step, 6.1572 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47709500 1919.4064 10390.5569 6830.7516 80.8429 -81576.2956 786.9506 0.0000 0.0000 24158.5420 -37409.2452 307.0099 -61567.7872 -37228.2867 309.3608 -270.7013 -247.0583 352061.2300 -7.3366 -6.4309 LDB: ============= START OF LOAD BALANCING ============== 87440.7 LDB: ============== END OF LOAD BALANCING =============== 87440.7 LDB: =============== DONE WITH MIGRATION ================ 87440.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87441.1 LDB: Largest compute 95 load 0.043961 is 13.3% of average load 0.329776 LDB: Average compute 0.012433 is 3.8% of average load 0.329776 LDB: TIME 87441.1 LOAD: AVG 0.329776 MAX 0.350716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87441.1 LOAD: AVG 0.329776 MAX 0.350716 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87441.1 LOAD: AVG 0.329776 MAX 0.349401 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87441.1 LDB: =============== DONE WITH MIGRATION ================ 87441.1 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 387.61 -210.214 88.1659 -210.214 608.302 0.549967 88.1659 0.549967 114.514 GPRESSURE: 47710000 510.462 -111.998 -54.4657 -326.649 514.992 -92.7334 133.384 100.925 93.3747 PRESSAVG: 47710000 -46.2095 19.1637 43.5091 19.1637 -3.07893 14.0285 43.5091 14.0285 6.00419 GPRESSAVG: 47710000 -47.8818 18.6602 43.8281 19.0118 -2.13985 12.2449 41.0414 13.5181 6.83401 TIMING: 47710000 CPU: 87441.4, 0.00970895/step Wall: 87441.4, 0.00970895/step, 6.17597 hours remaining, 3952.136719 MB of memory 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 1894.5584 10495.7561 6885.7064 89.1853 -81992.8557 969.9124 0.0000 0.0000 24171.6405 -37486.0966 307.1764 -61657.7371 -37320.4861 308.4685 370.1418 372.9428 349402.8611 -14.4281 -14.3959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47710000 PRESSURE: 47710500 -491.635 349.411 142.864 349.411 -178.373 -390.301 142.864 -390.301 -613.908 GPRESSURE: 47710500 -372.9 267.207 107.823 284.177 -99.356 -238.09 89.3622 -274.384 -687.44 PRESSAVG: 47710500 -33.2826 0.797233 40.7857 0.797233 1.88377 6.02901 40.7857 6.02901 26.1971 GPRESSAVG: 47710500 -31.2959 -0.29513 39.6998 1.97872 1.43288 5.30188 43.3449 5.18908 25.6119 TIMING: 47710500 CPU: 87446.2, 0.00965561/step Wall: 87446.2, 0.00965561/step, 6.1407 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47710500 1953.9976 10241.9240 6885.8761 86.9187 -81724.8751 648.4566 0.0000 0.0000 24467.0566 -37440.6455 310.9305 -61907.7021 -37261.8676 308.2380 -427.9721 -386.5651 349573.1191 -1.7339 -1.4170 PRESSURE: 47711000 125.227 275.832 335.619 275.832 88.431 -145.249 335.619 -145.249 -207.679 GPRESSURE: 47711000 75.0899 209.628 360.672 230.829 191.164 -51.2549 64.4232 -225.507 -270.68 PRESSAVG: 47711000 39.6542 -2.78701 41.3612 -2.78701 -68.9841 -48.0822 41.3612 -48.0822 6.89653 GPRESSAVG: 47711000 35.4633 -2.50476 41.2126 -4.52042 -66.5705 -45.3794 40.7388 -47.1541 8.56778 TIMING: 47711000 CPU: 87451.1, 0.00967547/step Wall: 87451.1, 0.00967547/step, 6.15198 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47711000 1941.0479 10351.3491 6824.4858 93.4312 -81547.9821 447.4538 0.0000 0.0000 24192.8118 -37697.4026 307.4454 -61890.2144 -37525.4128 308.8660 1.9928 -1.4753 348880.2195 -7.4778 -7.5131 LDB: ============= START OF LOAD BALANCING ============== 87456.1 LDB: ============== END OF LOAD BALANCING =============== 87456.1 LDB: =============== DONE WITH MIGRATION ================ 87456.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87456.5 LDB: Largest compute 2514 load 0.043278 is 13.1% of average load 0.330530 LDB: Average compute 0.012499 is 3.8% of average load 0.330530 LDB: TIME 87456.5 LOAD: AVG 0.33053 MAX 0.355772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87456.5 LOAD: AVG 0.33053 MAX 0.355772 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87456.5 LOAD: AVG 0.33053 MAX 0.350178 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87456.5 LDB: =============== DONE WITH MIGRATION ================ 87456.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47711500 190.299 197.709 123.198 197.709 -355.612 -599.868 123.198 -599.868 -224.568 GPRESSURE: 47711500 238.489 177.667 111.62 228.496 -359.325 -543.653 209.94 -430.933 -231.143 PRESSAVG: 47711500 52.8538 63.5868 -3.07523 63.5868 -9.30157 -1.94411 -3.07523 -1.94411 50.1328 GPRESSAVG: 47711500 53.2176 63.3245 -4.40919 61.9966 -10.1926 -3.56046 -3.63335 -0.872636 50.5662 TIMING: 47711500 CPU: 87455.9, 0.00970893/step Wall: 87455.9, 0.00970893/step, 6.17192 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47711500 1871.3009 10469.6592 6901.5312 79.6993 -81876.6548 865.7178 0.0000 0.0000 24146.2925 -37542.4539 306.8542 -61688.7464 -37368.5527 308.8083 -129.9604 -117.3260 349882.1723 31.2284 31.1971 PRESSURE: 47712000 220.228 83.854 -80.3699 83.854 -230.918 -281.771 -80.3699 -281.771 426.773 GPRESSURE: 47712000 136.981 60.6795 -203.608 197.8 -119.267 -285.205 161.56 -164.994 416.414 PRESSAVG: 47712000 46.9585 49.2991 -17.901 49.2991 -10.3188 -65.3877 -17.901 -65.3877 23.852 GPRESSAVG: 47712000 47.867 48.6377 -17.5608 49.3673 -10.8616 -64.4599 -16.1716 -66.2381 23.3231 TIMING: 47712000 CPU: 87460.7, 0.00965757/step Wall: 87460.7, 0.00965757/step, 6.13792 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47712000 1876.6329 10469.3355 6900.5672 80.9241 -81580.3849 642.9252 0.0000 0.0000 24410.4795 -37199.5205 310.2116 -61610.0001 -37026.9763 309.0108 138.6944 144.7095 350480.0053 20.1639 20.1095 PRESSURE: 47712500 41.5185 49.443 114.81 49.443 115.534 -153.553 114.81 -153.553 20.2579 GPRESSURE: 47712500 10.5185 124.138 93.4609 -27.5986 213.578 -157.498 178.201 -279.77 17.3601 PRESSAVG: 47712500 94.8501 53.9976 0.688698 53.9976 -66.2019 -43.011 0.688698 -43.011 28.9114 GPRESSAVG: 47712500 93.2057 54.0148 2.4466 54.0676 -63.4787 -42.9193 1.55132 -43.7975 29.0955 TIMING: 47712500 CPU: 87465.6, 0.00967927/step Wall: 87465.6, 0.00967927/step, 6.15037 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47712500 1896.6089 10358.7515 6874.8602 95.8764 -81543.3842 571.1313 0.0000 0.0000 24232.4833 -37513.6726 307.9496 -61746.1559 -37341.1365 309.1166 59.1034 80.4856 349745.4034 19.1865 19.6075 LDB: ============= START OF LOAD BALANCING ============== 87471.6 LDB: ============== END OF LOAD BALANCING =============== 87471.6 LDB: =============== DONE WITH MIGRATION ================ 87471.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87472 LDB: Largest compute 2514 load 0.045917 is 13.9% of average load 0.330513 LDB: Average compute 0.012474 is 3.8% of average load 0.330513 LDB: TIME 87472 LOAD: AVG 0.330513 MAX 0.357063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87472 LOAD: AVG 0.330513 MAX 0.357063 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87472 LOAD: AVG 0.330513 MAX 0.34791 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87472 LDB: =============== DONE WITH MIGRATION ================ 87472 Info: useSync: 1 useProxySync: 0 PRESSURE: 47713000 161.719 9.15765 593.379 9.15765 -528.25 -248.322 593.379 -248.322 243.215 GPRESSURE: 47713000 242.653 -52.1347 623.575 7.87591 -531.33 -264.487 363.276 -318.166 200.203 PRESSAVG: 47713000 49.0032 31.0018 40.681 31.0018 -69.2064 26.7416 40.681 26.7416 -9.50252 GPRESSAVG: 47713000 48.1617 32.1484 42.0868 28.5032 -70.5108 26.6001 38.4719 27.4435 -10.3071 TIMING: 47713000 CPU: 87470.4, 0.00969912/step Wall: 87470.4, 0.00969912/step, 6.16164 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47713000 1875.2202 10491.8089 6923.7921 87.1795 -81465.1022 462.4238 0.0000 0.0000 24242.4603 -37382.2174 308.0763 -61624.6777 -37203.8253 308.5950 -41.1055 -29.4912 350715.3975 -9.9019 -10.8854 PRESSURE: 47713500 -167.997 77.5248 149.487 77.5248 155.598 -269.718 149.487 -269.718 -60.8535 GPRESSURE: 47713500 20.5957 -41.4074 55.2995 154.945 26.6054 -302.178 51.7386 -190.932 -84.2177 PRESSAVG: 47713500 49.9822 70.1473 -21.2989 70.1473 -73.1636 -41.2089 -21.2989 -41.2089 -21.1255 GPRESSAVG: 47713500 51.2659 67.747 -20.6652 73.215 -74.3379 -43.173 -19.7782 -41.7564 -21.1234 TIMING: 47713500 CPU: 87475.3, 0.00963465/step Wall: 87475.3, 0.00963465/step, 6.11934 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47713500 1895.6884 10574.0239 6834.3489 80.8576 -81486.3252 435.0953 0.0000 0.0000 24581.7148 -37084.5963 312.3876 -61666.3111 -36909.2391 310.2240 -24.4175 -12.3388 350566.0305 -14.7690 -14.7318 PRESSURE: 47714000 -230.613 -1.38825 195.817 -1.38825 -368.28 22.1576 195.817 22.1576 -501.165 GPRESSURE: 47714000 -159.623 161.588 28.3742 134.494 -457.776 11.056 226.967 -104.914 -452.481 PRESSAVG: 47714000 94.1142 38.889 60.367 38.889 -79.3555 -38.2354 60.367 -38.2354 -13.2925 GPRESSAVG: 47714000 94.4524 41.0846 58.6667 37.1812 -77.9958 -37.7254 61.4206 -39.7133 -12.6486 TIMING: 47714000 CPU: 87480.1, 0.00970341/step Wall: 87480.1, 0.00970341/step, 6.16167 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47714000 1886.0505 10358.6047 6878.3638 101.5920 -81173.9668 348.9249 0.0000 0.0000 24441.7317 -37158.6991 310.6087 -61600.4308 -36979.5511 310.7201 -366.6862 -356.6268 350652.2924 0.4888 1.2693 PRESSURE: 47714500 107.253 -294.504 -138.206 -294.504 -888.501 70.3834 -138.206 70.3834 -147.291 GPRESSURE: 47714500 210.843 -292.012 -123.148 -185.873 -665.231 -62.6096 -22.1831 175.266 -392.101 PRESSAVG: 47714500 14.7614 56.0453 -11.2056 56.0453 -46.8881 22.4053 -11.2056 22.4053 -6.92578 GPRESSAVG: 47714500 15.7957 54.8952 -10.0734 58.6204 -47.1643 22.6782 -13.168 21.9403 -6.65798 TIMING: 47714500 CPU: 87485, 0.00968986/step Wall: 87485, 0.00968986/step, 6.15172 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47714500 1961.1318 10489.0967 6852.8075 95.6436 -81472.8385 596.1452 0.0000 0.0000 24440.6795 -37037.3342 310.5953 -61478.0137 -36860.6711 311.0650 -309.5128 -282.1633 350819.2029 -13.0175 -12.6755 LDB: ============= START OF LOAD BALANCING ============== 87487.1 LDB: ============== END OF LOAD BALANCING =============== 87487.1 LDB: =============== DONE WITH MIGRATION ================ 87487.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87487.5 LDB: Largest compute 2514 load 0.042799 is 12.9% of average load 0.330615 LDB: Average compute 0.012463 is 3.8% of average load 0.330615 LDB: TIME 87487.5 LOAD: AVG 0.330615 MAX 0.360006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87487.5 LOAD: AVG 0.330615 MAX 0.360006 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87487.5 LOAD: AVG 0.330615 MAX 0.348364 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87487.5 LDB: =============== DONE WITH MIGRATION ================ 87487.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47715000 -518.3 -120.315 -48.2792 -120.315 5.92073 139.153 -48.2792 139.153 -75.2002 GPRESSURE: 47715000 -360.657 108.739 -130.862 -234.522 -223.9 263.381 -198.085 -24.9698 128.085 PRESSAVG: 47715000 20.7848 66.9437 9.58517 66.9437 -16.7252 -39.7018 9.58517 -39.7018 -8.974 GPRESSAVG: 47715000 20.3808 66.6737 10.5283 65.1475 -15.2328 -41.6301 10.5276 -40.496 -8.97931 TIMING: 47715000 CPU: 87489.8, 0.00961499/step Wall: 87489.8, 0.00961499/step, 6.10285 hours remaining, 3952.136719 MB of memory 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 1899.9357 10394.2092 6882.8544 91.7833 -81211.1899 455.9574 0.0000 0.0000 24279.6699 -37206.7800 308.5492 -61486.4499 -37024.0956 310.4226 -195.8597 -152.1573 349933.9097 -1.6381 -1.2771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47715000 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: 47715500 -224.42 -7.85081 -95.5308 -7.85081 115.936 -98.9973 -95.5308 -98.9973 132.861 GPRESSURE: 47715500 -150.937 96.8993 62.4366 -202.681 44.7418 -45.7182 -102.055 -127.065 167.947 PRESSAVG: 47715500 8.75795 13.4727 -29.1888 13.4727 63.466 -23.5887 -29.1888 -23.5887 -13.8142 GPRESSAVG: 47715500 8.91751 13.4931 -28.7139 12.0934 61.8222 -23.6529 -28.6339 -26.185 -12.9981 TIMING: 47715500 CPU: 87494.6, 0.00974978/step Wall: 87494.6, 0.00974978/step, 6.18705 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47715500 1907.6487 10432.6339 6930.2343 87.3262 -81286.7678 496.1770 0.0000 0.0000 24279.6258 -37153.1219 308.5486 -61432.7478 -36977.9929 309.1650 8.1258 20.5839 350312.9075 19.4699 19.2472 PRESSURE: 47716000 280.5 -170.918 -46.4642 -170.918 -347.107 153.515 -46.4642 153.515 30.7152 GPRESSURE: 47716000 263.298 -125.436 48.6107 73.7173 -228.018 263.043 -201.442 165.798 -15.8998 PRESSAVG: 47716000 -3.30769 19.7254 -50.9182 19.7254 54.0373 5.44125 -50.9182 5.44125 1.53544 GPRESSAVG: 47716000 -5.06997 21.9615 -52.1694 17.7202 54.0938 6.10782 -50.4274 7.4507 1.7961 TIMING: 47716000 CPU: 87499.4, 0.00963341/step Wall: 87499.4, 0.00963341/step, 6.11187 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47716000 1916.2050 10426.8129 6879.7539 83.9603 -81274.7558 558.4997 0.0000 0.0000 24126.7681 -37282.7559 306.6061 -61409.5241 -37107.5334 309.0152 -11.9638 6.4600 349431.8994 17.4217 16.9400 LDB: ============= START OF LOAD BALANCING ============== 87502.6 LDB: ============== END OF LOAD BALANCING =============== 87502.6 LDB: =============== DONE WITH MIGRATION ================ 87502.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87503 LDB: Largest compute 2514 load 0.046152 is 14.0% of average load 0.329259 LDB: Average compute 0.012455 is 3.8% of average load 0.329259 LDB: TIME 87503 LOAD: AVG 0.329259 MAX 0.352677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87503 LOAD: AVG 0.329259 MAX 0.352677 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87503 LOAD: AVG 0.329259 MAX 0.348672 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87503 LDB: =============== DONE WITH MIGRATION ================ 87503 Info: useSync: 1 useProxySync: 0 PRESSURE: 47716500 -153.838 175.395 -578.22 175.395 -430.074 264.604 -578.22 264.604 273.854 GPRESSURE: 47716500 -151.738 303.866 -555.517 234.808 -345.718 181.567 -363.308 316.544 295.525 PRESSAVG: 47716500 -13.798 40.528 -89.4257 40.528 -3.0484 1.16354 -89.4257 1.16354 -16.6758 GPRESSAVG: 47716500 -14.1698 40.2934 -86.4144 42.5066 -3.12149 1.63699 -89.2307 1.26539 -14.5012 TIMING: 47716500 CPU: 87504.3, 0.00964663/step Wall: 87504.3, 0.00964663/step, 6.11891 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47716500 1950.2071 10465.1045 6871.4131 79.1094 -81171.1038 451.6540 0.0000 0.0000 24235.6655 -37117.9501 307.9900 -61353.6156 -36935.5747 309.7418 -103.3529 -67.3107 351169.8448 -11.1741 -10.5975 PRESSURE: 47717000 -326.984 8.65581 -152.737 8.65581 -523.01 -269.152 -152.737 -269.152 24.2619 GPRESSURE: 47717000 -422.486 35.5988 -191.446 24.6135 -318.635 -52.284 -258.817 -333.591 -22.116 PRESSAVG: 47717000 25.3936 60.905 -12.6316 60.905 -9.36381 -74.8888 -12.6316 -74.8888 -31.6273 GPRESSAVG: 47717000 24.7839 63.3247 -15.4848 60.5416 -8.04338 -73.3523 -11.7252 -74.4473 -32.2258 TIMING: 47717000 CPU: 87509.1, 0.00968479/step Wall: 87509.1, 0.00968479/step, 6.14177 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47717000 1955.8234 10590.4293 6915.3040 87.7484 -81245.2547 507.4175 0.0000 0.0000 24485.3369 -36703.1952 311.1628 -61188.5321 -36527.3082 311.2172 -275.2440 -254.4126 350828.1750 -5.1992 -5.1618 PRESSURE: 47717500 531.643 286.857 109.73 286.857 -96.261 -18.0487 109.73 -18.0487 121.358 GPRESSURE: 47717500 333.702 465.927 167.329 121.446 160.874 33.811 112.837 47.3277 143.72 PRESSAVG: 47717500 46.6346 86.2104 5.53103 86.2104 -3.25019 -59.9223 5.53103 -59.9223 2.33486 GPRESSAVG: 47717500 46.5861 86.4888 4.93344 87.1994 -2.07192 -59.5639 4.73626 -60.3686 2.878 TIMING: 47717500 CPU: 87513.9, 0.00964282/step Wall: 87513.9, 0.00964282/step, 6.11381 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47717500 1883.8556 10427.1494 6860.0230 84.5151 -81839.7897 1089.7964 0.0000 0.0000 24441.5480 -37052.9022 310.6064 -61494.4502 -36879.8176 311.1688 185.5800 212.7654 350353.9522 15.2397 15.7974 LDB: ============= START OF LOAD BALANCING ============== 87518.1 LDB: ============== END OF LOAD BALANCING =============== 87518.1 LDB: =============== DONE WITH MIGRATION ================ 87518.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87518.5 LDB: Largest compute 95 load 0.047116 is 14.3% of average load 0.329794 LDB: Average compute 0.012459 is 3.8% of average load 0.329794 LDB: TIME 87518.5 LOAD: AVG 0.329794 MAX 0.355902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87518.5 LOAD: AVG 0.329794 MAX 0.355902 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87518.5 LOAD: AVG 0.329794 MAX 0.349194 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87518.5 LDB: =============== DONE WITH MIGRATION ================ 87518.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47718000 -129.052 -74.2329 -161.265 -74.2329 18.5196 367.447 -161.265 367.447 -82.0087 GPRESSURE: 47718000 -208.926 -339.34 -134.556 -4.15228 107.778 403.933 -190.595 204.69 -114.233 PRESSAVG: 47718000 1.32674 41.5786 -6.48436 41.5786 0.742279 -28.4931 -6.48436 -28.4931 -3.03393 GPRESSAVG: 47718000 0.0770674 41.5598 -8.08365 41.442 0.839275 -29.2709 -6.97674 -27.3746 -2.76297 TIMING: 47718000 CPU: 87518.8, 0.00974518/step Wall: 87518.8, 0.00974518/step, 6.17736 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47718000 1898.6963 10446.6238 6898.0122 101.1252 -81247.0738 542.2434 0.0000 0.0000 24300.7014 -37059.6714 308.8165 -61360.3729 -36875.7234 310.7592 -64.1803 -71.7938 350780.2478 -0.3216 -0.6155 PRESSURE: 47718500 -295.072 164.089 -72.8847 164.089 439.889 -46.342 -72.8847 -46.342 -243.832 GPRESSURE: 47718500 -277.477 217.71 -132.692 91.4968 465.01 29.3318 -27.7354 -21.2165 -233.046 PRESSAVG: 47718500 -11.9562 52.0545 -4.71603 52.0545 42.7731 -10.9166 -4.71603 -10.9166 -6.85257 GPRESSAVG: 47718500 -9.11349 53.5957 -5.67588 52.1304 43.6627 -12.5011 -3.79146 -12.0732 -8.37454 TIMING: 47718500 CPU: 87523.7, 0.00974244/step Wall: 87523.7, 0.00974243/step, 6.17427 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47718500 1928.1702 10457.6562 6873.0770 90.5013 -81432.3902 663.1603 0.0000 0.0000 24084.6652 -37335.1599 306.0711 -61419.8251 -37159.1810 310.1325 -33.0049 -15.1711 351365.3026 7.9881 8.7249 PRESSURE: 47719000 -146.59 -265.441 48.259 -265.441 63.8197 -237.666 48.259 -237.666 -249.583 GPRESSURE: 47719000 -160.862 -229.153 32.716 -154.354 153.59 -181.814 -40.0439 -173.51 -272.107 PRESSAVG: 47719000 -36.9019 16.7553 -21.9376 16.7553 8.54683 -62.1919 -21.9376 -62.1919 -16.1672 GPRESSAVG: 47719000 -37.4931 16.7244 -22.2233 17.9777 8.91778 -64.9352 -23.1498 -63.4879 -16.6914 TIMING: 47719000 CPU: 87528.5, 0.00969699/step Wall: 87528.5, 0.00969699/step, 6.14412 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47719000 1909.7830 10281.6115 6868.8354 85.0814 -81481.5666 547.1362 0.0000 0.0000 24568.8268 -37220.2924 312.2238 -61789.1192 -37036.4430 309.8407 -110.7847 -93.1266 350759.9065 -14.8408 -15.0889 LDB: ============= START OF LOAD BALANCING ============== 87533.6 LDB: ============== END OF LOAD BALANCING =============== 87533.6 LDB: =============== DONE WITH MIGRATION ================ 87533.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87534 LDB: Largest compute 95 load 0.043378 is 13.1% of average load 0.330340 LDB: Average compute 0.012436 is 3.8% of average load 0.330340 LDB: TIME 87534 LOAD: AVG 0.33034 MAX 0.358874 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87534 LOAD: AVG 0.33034 MAX 0.358874 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87534 LOAD: AVG 0.33034 MAX 0.348574 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87534 LDB: =============== DONE WITH MIGRATION ================ 87534 Info: useSync: 1 useProxySync: 0 PRESSURE: 47719500 314.432 -30.1591 -91.9129 -30.1591 -333.333 41.9194 -91.9129 41.9194 565.69 GPRESSURE: 47719500 280.71 -167.257 -132.197 -13.8619 -234.096 174.294 -173.092 231.446 617.497 PRESSAVG: 47719500 34.9651 93.4145 -9.1189 93.4145 -14.2513 -22.8781 -9.1189 -22.8781 5.02826 GPRESSAVG: 47719500 35.4596 90.7482 -11.0802 95.3906 -14.4087 -22.0233 -12.016 -21.2309 4.60952 TIMING: 47719500 CPU: 87533.4, 0.00971257/step Wall: 87533.4, 0.00971257/step, 6.15264 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47719500 1874.6949 10531.3343 6838.7769 95.0118 -81821.8729 943.6815 0.0000 0.0000 24541.3197 -36997.0539 311.8743 -61538.3736 -36811.3360 310.7668 182.2628 221.3704 350642.6231 8.5807 8.5535 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 43.4432 135.34 -177.022 135.34 529.709 85.2647 -177.022 85.2647 -83.1674 GPRESSURE: 47720000 76.0217 164.906 -78.5283 -57.3424 433.559 -50.3893 -275.37 -17.3341 114.981 PRESSAVG: 47720000 -0.754024 0.475913 -2.56762 0.475913 -31.5537 -23.4639 -2.56762 -23.4639 -1.99971 GPRESSAVG: 47720000 0.509704 0.873408 0.882729 -0.428777 -32.2852 -26.1706 -0.00638537 -25.2821 -2.11168 TIMING: 47720000 CPU: 87538.3, 0.00976468/step Wall: 87538.3, 0.00976468/step, 6.18429 hours remaining, 3952.136719 MB of memory 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 1869.0588 10325.6002 6859.2363 81.4083 -81978.7298 997.4247 0.0000 0.0000 24553.7142 -37292.2873 312.0318 -61846.0015 -37116.9709 310.3655 163.3283 208.1870 348606.8398 -11.4358 -11.2957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47720000 PRESSURE: 47720500 405.286 -126.702 -47.1475 -126.702 118.81 -49.1914 -47.1475 -49.1914 262.608 GPRESSURE: 47720500 324.048 -53.8696 109.198 -0.812187 144.528 -80.2295 86.6099 190.169 349.607 PRESSAVG: 47720500 45.4794 35.936 -41.3615 35.936 31.5747 3.01766 -41.3615 3.01765 9.74786 GPRESSAVG: 47720500 47.2436 35.3636 -41.3738 37.5616 33.9211 3.67002 -39.7593 2.1712 8.91101 TIMING: 47720500 CPU: 87543.1, 0.00971466/step Wall: 87543.1, 0.00971466/step, 6.15127 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47720500 1853.3069 10448.9745 6889.8528 106.0487 -81430.9397 580.5662 0.0000 0.0000 24314.3806 -37237.8101 308.9903 -61552.1907 -37062.8178 309.8801 262.2347 272.7277 349175.7281 28.9340 30.0252 LDB: ============= START OF LOAD BALANCING ============== 87549.2 LDB: ============== END OF LOAD BALANCING =============== 87549.2 LDB: =============== DONE WITH MIGRATION ================ 87549.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87549.6 LDB: Largest compute 78 load 0.044820 is 13.6% of average load 0.330084 LDB: Average compute 0.012488 is 3.8% of average load 0.330084 LDB: TIME 87549.6 LOAD: AVG 0.330084 MAX 0.351455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87549.6 LOAD: AVG 0.330084 MAX 0.351455 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87549.6 LOAD: AVG 0.330084 MAX 0.348876 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87549.6 LDB: =============== DONE WITH MIGRATION ================ 87549.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47721000 610.287 175.081 9.98782 175.081 640.137 526.32 9.98782 526.32 502.927 GPRESSURE: 47721000 613.326 -95.7265 -98.0538 314.804 682.497 461.502 164.209 539.907 543.574 PRESSAVG: 47721000 17.1032 21.8611 -69.6586 21.8611 -8.31307 5.44936 -69.6586 5.44936 -1.43676 GPRESSAVG: 47721000 17.6135 20.0326 -69.7181 21.6054 -8.88271 4.68097 -70.8342 5.59001 0.112389 TIMING: 47721000 CPU: 87548, 0.00980767/step Wall: 87548, 0.00980767/step, 6.2088 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47721000 1881.6922 10396.5991 6849.8580 91.6321 -81738.1620 926.0217 0.0000 0.0000 24555.6681 -37036.6908 312.0566 -61592.3589 -36861.2244 310.6465 584.4503 613.1325 349527.0145 2.4511 2.9477 PRESSURE: 47721500 390.175 135.056 -178.448 135.056 211.481 -32.389 -178.448 -32.389 -420.594 GPRESSURE: 47721500 297.665 -28.0267 -97.4865 202.475 156.571 -50.5144 -277.715 60.272 -249.323 PRESSAVG: 47721500 -32.4971 23.8425 9.73238 23.8425 1.25129 8.81492 9.73238 8.81492 0.994338 GPRESSAVG: 47721500 -31.9027 24.0017 10.1629 23.3822 3.02013 10.9643 10.1746 8.15422 1.48993 TIMING: 47721500 CPU: 87552.9, 0.00972035/step Wall: 87552.9, 0.00972035/step, 6.15217 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47721500 1961.4111 10344.4236 6855.0336 83.6553 -81370.8706 603.9998 0.0000 0.0000 24380.4475 -37141.8998 309.8299 -61522.3472 -36958.2505 311.0332 60.3542 68.3042 350127.2352 -10.0838 -9.1309 PRESSURE: 47722000 37.1467 52.7817 77.9854 52.7817 319.175 -17.8224 77.9854 -17.8224 577.704 GPRESSURE: 47722000 78.8016 115.359 182.622 122.129 268.561 -130.819 -86.0275 140.922 576.716 PRESSAVG: 47722000 44.203 -9.90955 -32.7881 -9.90955 -4.2051 -38.8206 -32.7881 -38.8206 10.9832 GPRESSAVG: 47722000 45.6178 -8.99785 -32.6691 -11.5201 -3.10335 -38.7108 -35.123 -37.7515 10.4414 TIMING: 47722000 CPU: 87557.8, 0.00973789/step Wall: 87557.8, 0.00973789/step, 6.16192 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47722000 1887.2607 10335.1335 6866.1600 80.2452 -81569.0502 652.1454 0.0000 0.0000 24263.6154 -37484.4899 308.3452 -61748.1054 -37312.3205 309.1655 311.3416 308.0262 350229.4722 16.9937 17.6520 PRESSURE: 47722500 -95.075 239.344 159.426 239.344 -210.807 -114.622 159.426 -114.622 185.777 GPRESSURE: 47722500 -106.803 190.025 57.849 223.857 -44.035 -76.6974 268.192 -190.286 46.3635 PRESSAVG: 47722500 15.2243 33.723 -37.5045 33.723 -23.6108 -25.7063 -37.5045 -25.7063 -21.1149 GPRESSAVG: 47722500 14.9388 33.0643 -36.7319 33.0899 -24.7375 -28.3085 -37.3989 -26.6773 -21.1723 TIMING: 47722500 CPU: 87562.6, 0.00972597/step Wall: 87562.6, 0.00972597/step, 6.15303 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47722500 1874.7709 10383.9874 6853.7753 96.3525 -81306.8340 482.4678 0.0000 0.0000 24322.4370 -37293.0429 309.0927 -61615.4799 -37117.6893 309.1874 -40.0349 -34.8249 350035.4788 -9.8338 -10.3237 LDB: ============= START OF LOAD BALANCING ============== 87564.8 LDB: ============== END OF LOAD BALANCING =============== 87564.8 LDB: =============== DONE WITH MIGRATION ================ 87564.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87565.2 LDB: Largest compute 95 load 0.044419 is 13.5% of average load 0.329103 LDB: Average compute 0.012451 is 3.8% of average load 0.329103 LDB: TIME 87565.2 LOAD: AVG 0.329103 MAX 0.349755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87565.2 LOAD: AVG 0.329103 MAX 0.349755 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87565.2 LOAD: AVG 0.329103 MAX 0.348573 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87565.2 LDB: =============== DONE WITH MIGRATION ================ 87565.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47723000 -264.524 487.691 -232.284 487.691 -481.25 -459.924 -232.284 -459.924 -80.2439 GPRESSURE: 47723000 -229.126 592.815 -121.553 343.706 -306.365 -634.391 48.3382 -604.273 -187.41 PRESSAVG: 47723000 72.0271 -15.0975 -25.5876 -15.0975 -36.9777 -21.3489 -25.5876 -21.3489 15.6663 GPRESSAVG: 47723000 73.3936 -17.1709 -25.1427 -13.0304 -36.6605 -19.6112 -25.1182 -22.9696 14.8636 TIMING: 47723000 CPU: 87567.5, 0.00969742/step Wall: 87567.5, 0.00969742/step, 6.13362 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47723000 1930.5774 10553.7818 6877.5109 85.8509 -81365.4426 564.0427 0.0000 0.0000 24342.1979 -37011.4811 309.3438 -61353.6790 -36852.6259 309.8694 -275.3393 -240.9669 350547.3465 16.9052 17.1989 PRESSURE: 47723500 251.071 -247.38 -50.0945 -247.38 -179.558 -266.05 -50.0945 -266.05 407.393 GPRESSURE: 47723500 322.801 -453.402 -50.0465 -36.5553 16.9042 -294.418 -27.2375 -197.98 254.254 PRESSAVG: 47723500 77.7063 -0.894786 18.0139 -0.894786 -62.5521 -51.5701 18.0139 -51.5701 -2.10176 GPRESSAVG: 47723500 78.4948 -1.39827 17.7372 -2.56255 -61.4237 -51.6513 19.9106 -51.9376 -3.08739 TIMING: 47723500 CPU: 87572.3, 0.00967732/step Wall: 87572.3, 0.00967732/step, 6.11956 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47723500 1900.3807 10438.3081 6900.3079 80.2411 -81754.0943 706.8648 0.0000 0.0000 24288.6591 -37439.3324 308.6634 -61727.9915 -37253.8469 309.7461 159.6356 197.9863 350354.2411 4.3508 4.6612 PRESSURE: 47724000 214.206 90.7723 -116.271 90.7723 66.0669 -65.4429 -116.271 -65.4429 -598.628 GPRESSURE: 47724000 223.722 86.5887 -145.004 34.2571 -45.5521 -52.4757 -131.78 -81.0243 -419.585 PRESSAVG: 47724000 110.38 -24.8075 -0.652466 -24.8075 -69.4195 16.0298 -0.652466 16.0298 -16.7981 GPRESSAVG: 47724000 110.78 -25.9456 -1.83296 -23.7278 -70.1296 13.7382 -1.8039 18.0412 -16.0599 TIMING: 47724000 CPU: 87577.1, 0.00967345/step Wall: 87577.1, 0.00967345/step, 6.11577 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47724000 1925.7240 10493.4479 6831.9454 93.1917 -81544.1711 699.5872 0.0000 0.0000 24445.9958 -37054.2790 310.6629 -61500.2749 -36881.8409 309.8210 -106.1183 -80.4716 350600.0428 8.0541 8.1969 LDB: ============= START OF LOAD BALANCING ============== 87580.3 LDB: ============== END OF LOAD BALANCING =============== 87580.3 LDB: =============== DONE WITH MIGRATION ================ 87580.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87580.7 LDB: Largest compute 95 load 0.043082 is 13.1% of average load 0.329810 LDB: Average compute 0.012417 is 3.8% of average load 0.329810 LDB: TIME 87580.7 LOAD: AVG 0.32981 MAX 0.352823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87580.7 LOAD: AVG 0.32981 MAX 0.352823 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87580.7 LOAD: AVG 0.32981 MAX 0.34906 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87580.7 LDB: =============== DONE WITH MIGRATION ================ 87580.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47724500 -706.224 -167.623 -148.15 -167.623 49.0871 36.4823 -148.15 36.4823 278.867 GPRESSURE: 47724500 -558.174 -99.3863 -151.002 -237.675 184.465 -77.9545 -140.928 46.4517 45.2035 PRESSAVG: 47724500 22.0474 44.1709 -16.3367 44.1709 -52.5926 15.723 -16.3367 15.723 16.3425 GPRESSAVG: 47724500 24.4127 43.2493 -16.3846 41.4816 -52.0073 14.9588 -16.8322 14.3249 15.9427 TIMING: 47724500 CPU: 87582, 0.00975941/step Wall: 87582, 0.00975941/step, 6.16876 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47724500 1893.5632 10443.7266 6897.9010 82.9636 -81261.1600 541.9578 0.0000 0.0000 24719.8039 -36681.2439 314.1425 -61401.0478 -36495.0022 311.6231 -126.0898 -109.5020 350082.6830 -4.7342 -3.8839 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 301.948 -238.986 -74.6822 -238.986 -217.221 248.343 -74.6822 248.343 -269.564 GPRESSURE: 47725000 174.137 -139.944 -16.9882 -114.84 -88.7505 275.06 -127.362 284.26 -204.964 PRESSAVG: 47725000 -3.87128 42.534 3.70937 42.534 -29.7446 27.5746 3.70937 27.5746 -18.9474 GPRESSAVG: 47725000 -4.58658 43.3143 4.55435 43.5896 -30.1286 27.5622 0.997566 27.726 -18.6723 TIMING: 47725000 CPU: 87586.9, 0.00972732/step Wall: 87586.9, 0.00972732/step, 6.14713 hours remaining, 3952.136719 MB of memory 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 1907.3576 10375.4098 6858.5061 84.9433 -81403.8103 598.0419 0.0000 0.0000 24502.9145 -37076.6371 311.3862 -61579.5516 -36895.3593 311.5647 -61.6125 -39.8592 351632.7601 -17.5211 -17.7958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47725000 PRESSURE: 47725500 -152.376 -439.01 -74.3052 -439.01 -378.92 374.532 -74.3052 374.532 -231.72 GPRESSURE: 47725500 -103.992 -322.394 -199.553 -481.099 -223.825 244.015 -184.153 382.29 -376.472 PRESSAVG: 47725500 36.4239 -66.0721 15.0105 -66.0721 -35.8162 -11.1996 15.0105 -11.1996 -3.29842 GPRESSAVG: 47725500 35.8056 -65.3557 13.9555 -64.6575 -35.0296 -11.937 16.0686 -11.9269 -2.87699 TIMING: 47725500 CPU: 87591.7, 0.00962795/step Wall: 87591.7, 0.00962795/step, 6.08299 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47725500 1904.7098 10462.0658 6876.4200 97.4646 -81152.8084 384.8478 0.0000 0.0000 24353.1483 -37074.1522 309.4830 -61427.3005 -36897.8308 311.2154 -254.3386 -234.7628 350658.5828 -0.8969 -0.7003 LDB: ============= START OF LOAD BALANCING ============== 87595.8 LDB: ============== END OF LOAD BALANCING =============== 87595.8 LDB: =============== DONE WITH MIGRATION ================ 87595.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87596.2 LDB: Largest compute 95 load 0.042965 is 13.0% of average load 0.329730 LDB: Average compute 0.012460 is 3.8% of average load 0.329730 LDB: TIME 87596.2 LOAD: AVG 0.32973 MAX 0.352644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87596.2 LOAD: AVG 0.32973 MAX 0.352644 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87596.2 LOAD: AVG 0.32973 MAX 0.347916 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87596.2 LDB: =============== DONE WITH MIGRATION ================ 87596.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47726000 589.735 -3.5955 -415.3 -3.5955 305.589 -228.59 -415.3 -228.59 48.0587 GPRESSURE: 47726000 726.001 32.6761 -266.26 -206.273 344.01 -208.075 -434.776 -162.7 -141.454 PRESSAVG: 47726000 48.8858 0.838768 -26.6459 0.838768 -108.346 7.36571 -26.6459 7.36571 19.638 GPRESSAVG: 47726000 49.6433 -0.411913 -26.8081 1.46297 -108.373 6.30166 -25.9608 5.22909 19.1418 TIMING: 47726000 CPU: 87596.5, 0.00968612/step Wall: 87596.5, 0.00968612/step, 6.1184 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47726000 1904.8293 10394.6375 6838.1981 98.6551 -81738.4134 904.1890 0.0000 0.0000 24338.5623 -37259.3422 309.2976 -61597.9045 -37077.1741 309.3932 314.4609 309.5191 349532.5160 -13.2740 -13.1960 PRESSURE: 47726500 -181.461 95.0912 -336.871 95.0912 -57.8627 42.0645 -336.871 42.0645 -118.534 GPRESSURE: 47726500 -74.2503 84.6361 -416.588 283.737 -80.6018 12.7241 -436.522 -26.5091 -148.955 PRESSAVG: 47726500 26.9413 -9.3326 -50.519 -9.3326 -24.6087 -23.434 -50.519 -23.434 -6.07466 GPRESSAVG: 47726500 26.8446 -8.90163 -51.7491 -7.55829 -25.3224 -21.0659 -51.1288 -22.8906 -6.0934 TIMING: 47726500 CPU: 87601.4, 0.00972642/step Wall: 87601.4, 0.00972642/step, 6.1425 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47726500 1924.4839 10400.7375 6795.6072 103.1256 -81368.4361 426.6099 0.0000 0.0000 24386.7149 -37331.1570 309.9095 -61717.8719 -37147.6667 309.5548 -119.2857 -101.2691 347658.5245 -1.2474 -1.5237 PRESSURE: 47727000 -49.0761 119.495 -240.958 119.495 341.747 219.806 -240.958 219.806 -34.8133 GPRESSURE: 47727000 21.0516 84.8148 -229.282 44.4375 330.074 358.124 -230.739 270.901 32.0094 PRESSAVG: 47727000 -3.90858 -32.2183 12.7049 -32.2183 -26.8036 -8.6554 12.7049 -8.6554 2.89174 GPRESSAVG: 47727000 -4.10534 -32.3631 13.1904 -30.3865 -25.4674 -11.3939 13.5633 -7.89377 3.2078 TIMING: 47727000 CPU: 87606.3, 0.00972072/step Wall: 87606.3, 0.00972072/step, 6.13755 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47727000 1892.6872 10334.8110 6863.5235 84.9507 -81672.1365 812.2249 0.0000 0.0000 24386.4777 -37297.4615 309.9065 -61683.9392 -37122.9774 309.7032 85.9526 127.7117 349537.7483 -9.2735 -8.7883 LDB: ============= START OF LOAD BALANCING ============== 87611.4 LDB: ============== END OF LOAD BALANCING =============== 87611.4 LDB: =============== DONE WITH MIGRATION ================ 87611.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87611.8 LDB: Largest compute 2755 load 0.043922 is 13.3% of average load 0.331312 LDB: Average compute 0.012470 is 3.8% of average load 0.331312 LDB: TIME 87611.8 LOAD: AVG 0.331312 MAX 0.362776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87611.8 LOAD: AVG 0.331312 MAX 0.362776 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87611.8 LOAD: AVG 0.331312 MAX 0.35066 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87611.8 LDB: =============== DONE WITH MIGRATION ================ 87611.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47727500 -218.204 66.5625 -134.168 66.5625 625.121 60.0567 -134.168 60.0567 -174.087 GPRESSURE: 47727500 -192.682 -35.5307 -128.123 65.9432 651.669 62.5828 -228.643 6.23459 -232.372 PRESSAVG: 47727500 1.71221 -11.0733 18.8014 -11.0733 66.6539 17.6003 18.8014 17.6003 37.7337 GPRESSAVG: 47727500 3.13123 -13.3096 19.4008 -10.4631 65.7073 18.1724 19.8255 17.2135 37.1948 TIMING: 47727500 CPU: 87611.2, 0.00981038/step Wall: 87611.2, 0.00981038/step, 6.1928 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47727500 1951.8697 10451.8832 6847.8292 88.1738 -81666.3594 870.8903 0.0000 0.0000 24431.7942 -37023.9191 310.4824 -61455.7133 -36838.7520 309.9156 77.6098 75.5382 350325.9614 35.3666 35.3445 PRESSURE: 47728000 -252.373 5.91112 27.7104 5.91112 287.004 67.0759 27.7104 67.0759 708.242 GPRESSURE: 47728000 -208.207 9.4984 31.005 -156.77 256.842 109.295 -35.2492 36.0084 777.479 PRESSAVG: 47728000 -10.5495 -7.41611 -49.8351 -7.41611 38.0165 -77.9668 -49.8351 -77.9668 -38.6156 GPRESSAVG: 47728000 -11.8559 -6.99713 -51.446 -7.80799 38.7266 -77.059 -51.0099 -77.8548 -37.7693 TIMING: 47728000 CPU: 87616, 0.00974895/step Wall: 87616, 0.00974895/step, 6.15267 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47728000 1896.6602 10483.1640 6861.6010 82.6998 -81456.6995 518.9515 0.0000 0.0000 24563.2777 -37050.3453 312.1533 -61613.6230 -36881.8912 310.6943 247.6245 275.3712 350155.6611 -3.7162 -3.6329 PRESSURE: 47728500 -586.635 -66.6195 55.7496 -66.6195 26.4854 449.953 55.7496 449.953 -92.987 GPRESSURE: 47728500 -557.1 27.3349 196.918 -42.7681 90.5898 471.653 -118.763 470.786 -60.6523 PRESSAVG: 47728500 -36.1654 49.0311 13.1609 49.0311 14.1076 33.9914 13.1609 33.9914 -13.2754 GPRESSAVG: 47728500 -36.6322 50.0346 12.9722 50.2118 15.0931 33.8864 12.1585 33.4368 -14.6304 TIMING: 47728500 CPU: 87620.9, 0.0097046/step Wall: 87620.9, 0.0097046/step, 6.12333 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47728500 1888.1368 10531.3198 6862.9525 92.8847 -81549.7762 580.9978 0.0000 0.0000 24320.3023 -37273.1821 309.0656 -61593.4844 -37099.8047 309.1564 -217.7120 -175.7209 349857.2440 -11.7777 -12.0565 LDB: ============= START OF LOAD BALANCING ============== 87627 LDB: ============== END OF LOAD BALANCING =============== 87627 LDB: =============== DONE WITH MIGRATION ================ 87627 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87627.4 LDB: Largest compute 95 load 0.045544 is 13.8% of average load 0.329712 LDB: Average compute 0.012488 is 3.8% of average load 0.329712 LDB: TIME 87627.4 LOAD: AVG 0.329712 MAX 0.356748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87627.4 LOAD: AVG 0.329712 MAX 0.356748 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87627.4 LOAD: AVG 0.329712 MAX 0.349077 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87627.4 LDB: =============== DONE WITH MIGRATION ================ 87627.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47729000 -812.683 11.7303 250.334 11.7303 -238.122 155.5 250.334 155.5 -4.80086 GPRESSURE: 47729000 -564.714 63.3807 147.003 -167.606 -344.327 57.1779 212.641 274.682 -149.092 PRESSAVG: 47729000 63.9554 71.0266 31.8047 71.0266 -18.1 5.25367 31.8047 5.25367 7.01912 GPRESSAVG: 47729000 64.5474 71.6041 32.1826 72.0837 -18.3396 4.16499 30.3732 4.94657 6.91935 TIMING: 47729000 CPU: 87625.8, 0.0097584/step Wall: 87625.8, 0.0097584/step, 6.15593 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47729000 1890.0535 10411.9754 6847.2738 80.4553 -81568.5834 455.9991 0.0000 0.0000 24455.1127 -37427.7137 310.7788 -61882.8264 -37244.5828 309.7339 -351.8687 -352.7111 349472.6852 17.6248 17.7091 PRESSURE: 47729500 14.3382 -223.223 4.68947 -223.223 -124.726 -49.1988 4.68947 -49.1988 -546.407 GPRESSURE: 47729500 -17.3695 -173.543 -53.847 -298.639 -152.529 -14.6944 79.738 -115.177 -389.183 PRESSAVG: 47729500 -31.9132 40.1482 57.6844 40.1482 1.72487 -18.0452 57.6844 -18.0452 -26.7934 GPRESSAVG: 47729500 -33.1776 38.3531 56.9623 38.857 2.48219 -19.522 59.5024 -15.5366 -25.5707 TIMING: 47729500 CPU: 87630.6, 0.00968643/step Wall: 87630.6, 0.00968643/step, 6.10917 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47729500 1950.9367 10445.2095 6834.5137 76.7679 -81806.3671 749.7048 0.0000 0.0000 24282.7842 -37466.4503 308.5888 -61749.2345 -37290.5727 308.6083 -218.9315 -186.3605 350183.7839 -18.9939 -18.7554 PRESSURE: 47730000 152.86 -228.573 189.461 -228.573 -331.396 -158.854 189.461 -158.854 -349.946 GPRESSURE: 47730000 272.311 -147.166 345.702 -175.925 -405.376 -208.407 122.342 -53.8856 -290.343 PRESSAVG: 47730000 50.9437 16.4572 48.331 16.4572 -45.1602 27.5795 48.331 27.5795 -23.2933 GPRESSAVG: 47730000 51.1608 17.5544 50.7205 16.0748 -45.6562 27.2681 49.2765 28.5983 -23.2385 TIMING: 47730000 CPU: 87635.5, 0.0097131/step Wall: 87635.5, 0.0097131/step, 6.12465 hours remaining, 3952.136719 MB of memory 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 1865.3121 10481.8784 6931.5500 84.8717 -81637.9061 754.0617 0.0000 0.0000 24241.8652 -37278.3671 308.0688 -61520.2323 -37107.9051 308.4331 -176.1610 -141.1361 351018.4757 -5.8366 -5.9113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47730000 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: 47730500 204.09 -9.0251 443.737 -9.0251 -362.466 -385.986 443.737 -385.986 -389.174 GPRESSURE: 47730500 110.564 -54.6613 378.56 20.5863 -301.142 -325.968 406.472 -294.634 -324.406 PRESSAVG: 47730500 -32.9311 16.4557 39.2557 16.4557 5.47842 -16.9059 39.2557 -16.9059 -15.038 GPRESSAVG: 47730500 -33.1585 15.2514 40.8611 17.0341 6.16019 -15.7924 37.3207 -16.9814 -15.2834 TIMING: 47730500 CPU: 87640.4, 0.0097429/step Wall: 87640.4, 0.0097429/step, 6.14209 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47730500 1961.0505 10461.4708 6882.8686 95.9796 -80963.0185 380.1833 0.0000 0.0000 24430.7426 -36750.7231 310.4691 -61181.4657 -36574.5300 310.6446 -182.5168 -171.6613 350549.4609 -14.1636 -14.0939 LDB: ============= START OF LOAD BALANCING ============== 87642.5 LDB: ============== END OF LOAD BALANCING =============== 87642.5 LDB: =============== DONE WITH MIGRATION ================ 87642.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87642.9 LDB: Largest compute 95 load 0.045369 is 13.8% of average load 0.328988 LDB: Average compute 0.012434 is 3.8% of average load 0.328988 LDB: TIME 87642.9 LOAD: AVG 0.328988 MAX 0.355921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87642.9 LOAD: AVG 0.328988 MAX 0.355921 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87642.9 LOAD: AVG 0.328988 MAX 0.348512 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87642.9 LDB: =============== DONE WITH MIGRATION ================ 87642.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47731000 -157.357 8.70199 22.0403 8.70199 295.786 -165.85 22.0403 -165.85 142.737 GPRESSURE: 47731000 -22.3302 -33.8863 87.4186 68.1026 404.833 -296.045 -202.856 2.721 20.4351 PRESSAVG: 47731000 3.85733 2.74667 38.9926 2.74667 -25.2491 -26.0795 38.9926 -26.0795 9.13363 GPRESSAVG: 47731000 4.59887 3.79543 38.4907 2.45103 -24.6385 -28.1287 39.2355 -24.9048 10.0033 TIMING: 47731000 CPU: 87645.2, 0.00972395/step Wall: 87645.2, 0.00972395/step, 6.12879 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47731000 1901.6356 10297.7717 6926.2269 92.9424 -81430.3005 812.0971 0.0000 0.0000 24366.9594 -37032.6676 309.6585 -61399.6269 -36860.8214 311.3256 93.7218 134.3125 350908.4950 -4.0860 -3.3454 PRESSURE: 47731500 162.65 113.427 -216.874 113.427 189.184 375.056 -216.874 375.056 -88.272 GPRESSURE: 47731500 161.079 142.301 -87.6066 -76.2857 301.029 280.418 -67.1263 383.772 -86.564 PRESSAVG: 47731500 20.7633 16.1958 -15.141 16.1958 -17.5154 -34.7706 -15.141 -34.7706 10.8358 GPRESSAVG: 47731500 20.053 17.3379 -13.6461 14.2507 -15.6937 -34.0611 -14.9827 -36.0624 10.918 TIMING: 47731500 CPU: 87650.1, 0.0096886/step Wall: 87650.1, 0.0096886/step, 6.10517 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47731500 1869.6637 10335.3743 6925.3624 94.0326 -81537.2249 772.3485 0.0000 0.0000 24557.6377 -36982.8056 312.0817 -61540.4433 -36795.9466 310.1474 87.8539 125.1815 351984.3780 4.6946 5.0924 PRESSURE: 47732000 -174.923 -49.2604 -116.431 -49.2604 -311.028 0.61404 -116.431 0.61404 -13.2446 GPRESSURE: 47732000 -185.251 -25.9225 -202.327 -58.8897 -259.759 69.4329 -187.135 -39.8139 29.1391 PRESSAVG: 47732000 -0.0988947 25.6907 -9.40835 25.6907 16.2727 -31.3877 -9.40835 -31.3877 -4.85496 GPRESSAVG: 47732000 -0.287724 27.7021 -9.45845 25.4165 15.6771 -29.9542 -9.05775 -32.855 -5.22422 TIMING: 47732000 CPU: 87654.9, 0.00977062/step Wall: 87654.9, 0.00977062/step, 6.15549 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47732000 1933.7802 10348.8220 6905.5309 90.9770 -81604.2824 679.2431 0.0000 0.0000 24407.0275 -37238.9017 310.1677 -61645.9292 -37067.2602 309.3568 -166.3987 -138.6236 351093.9443 3.7729 3.3884 LDB: ============= START OF LOAD BALANCING ============== 87658.1 LDB: ============== END OF LOAD BALANCING =============== 87658.1 LDB: =============== DONE WITH MIGRATION ================ 87658.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87658.5 LDB: Largest compute 91 load 0.040993 is 12.4% of average load 0.331670 LDB: Average compute 0.012459 is 3.8% of average load 0.331670 LDB: TIME 87658.5 LOAD: AVG 0.33167 MAX 0.363657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87658.5 LOAD: AVG 0.33167 MAX 0.363657 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87658.5 LOAD: AVG 0.33167 MAX 0.35054 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87658.5 LDB: =============== DONE WITH MIGRATION ================ 87658.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47732500 -440.018 -142.628 -75.9159 -142.628 117.127 -64.5921 -75.9159 -64.5921 217.066 GPRESSURE: 47732500 -368.318 -73.599 -118.651 -86.16 -24.8146 -194.991 12.9754 -66.9056 309.509 PRESSAVG: 47732500 -18.7199 9.74258 8.49081 9.74258 -23.6174 -58.9591 8.49081 -58.9591 38.8179 GPRESSAVG: 47732500 -15.5995 7.50433 8.01783 11.0294 -24.6493 -58.9499 9.91639 -58.4718 37.9993 TIMING: 47732500 CPU: 87659.8, 0.00968776/step Wall: 87659.8, 0.00968776/step, 6.10194 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47732500 1890.2177 10436.1895 6878.3804 92.1052 -81641.3163 687.7007 0.0000 0.0000 24376.9127 -37279.8101 309.7850 -61656.7228 -37104.7921 309.8128 -35.2750 -27.8744 350695.6591 -1.1732 -0.7498 PRESSURE: 47733000 217 -291.181 179.001 -291.181 90.5243 141.42 179.001 141.42 -418.217 GPRESSURE: 47733000 288.151 -433.346 215.381 -176.965 131.162 160.94 154.693 109.919 -398.48 PRESSAVG: 47733000 -14.4533 13.0482 20.9857 13.0482 25.6962 32.7271 20.9857 32.7271 2.60123 GPRESSAVG: 47733000 -16.6366 11.861 21.3349 15.574 25.3972 32.6061 20.2342 34.034 2.25618 TIMING: 47733000 CPU: 87664.6, 0.00969382/step Wall: 87664.6, 0.00969382/step, 6.10442 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47733000 1898.9360 10416.1086 6869.0918 106.6509 -81382.7355 574.3843 0.0000 0.0000 24285.0649 -37232.4988 308.6178 -61517.5638 -37055.4718 309.3985 -36.8975 6.9444 350161.8958 4.6147 3.6723 PRESSURE: 47733500 204.937 223.458 -6.93569 223.458 -270.774 -121.619 -6.93569 -121.619 -199.64 GPRESSURE: 47733500 31.4121 -28.3444 212.031 138.453 -8.84103 -135.019 -197.166 -20.1004 -276.478 PRESSAVG: 47733500 13.2399 -6.10597 39.9099 -6.10597 -40.9905 38.093 39.9099 38.093 -10.6577 GPRESSAVG: 47733500 15.7539 -4.91291 41.2201 -6.64359 -41.935 37.3712 41.1443 37.1733 -11.6164 TIMING: 47733500 CPU: 87669.5, 0.0096714/step Wall: 87669.5, 0.0096714/step, 6.08895 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47733500 1921.3856 10553.3330 6899.9471 86.9036 -81820.6161 641.9613 0.0000 0.0000 24390.0717 -37327.0137 309.9522 -61717.0854 -37150.8826 309.8650 -88.4923 -84.6357 348972.6567 -12.8028 -12.5992 LDB: ============= START OF LOAD BALANCING ============== 87673.6 LDB: ============== END OF LOAD BALANCING =============== 87673.6 LDB: =============== DONE WITH MIGRATION ================ 87673.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87674 LDB: Largest compute 95 load 0.047271 is 14.4% of average load 0.328936 LDB: Average compute 0.012439 is 3.8% of average load 0.328936 LDB: TIME 87674 LOAD: AVG 0.328936 MAX 0.3562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87674 LOAD: AVG 0.328936 MAX 0.3562 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87674 LOAD: AVG 0.328936 MAX 0.348144 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87674 LDB: =============== DONE WITH MIGRATION ================ 87674 Info: useSync: 1 useProxySync: 0 PRESSURE: 47734000 -225.599 -160.206 196.674 -160.206 318.386 69.2696 196.674 69.2696 -424.682 GPRESSURE: 47734000 -134.389 -149.259 160.732 -48.1617 251.023 -87.0871 82.97 -145.786 -431.638 PRESSAVG: 47734000 1.18029 -31.2716 13.255 -31.2716 61.3983 -15.9193 13.255 -15.9193 -20.2388 GPRESSAVG: 47734000 -0.244516 -29.2515 13.2426 -34.0289 60.6762 -16.383 14.427 -13.3748 -19.905 TIMING: 47734000 CPU: 87674.3, 0.00968796/step Wall: 87674.3, 0.00968796/step, 6.09803 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47734000 1945.8088 10391.2359 6889.3072 98.4268 -81650.1401 687.8251 0.0000 0.0000 24396.9545 -37240.5818 310.0397 -61637.5362 -37061.2852 310.6182 -110.6319 -105.0013 351157.7620 14.1133 13.5089 PRESSURE: 47734500 -108.607 195.041 -97.0086 195.041 -516.394 168.016 -97.0086 168.016 -7.0959 GPRESSURE: 47734500 -194.891 7.00315 -15.2096 201.634 -421.08 195.219 -25.5318 127.625 12.041 PRESSAVG: 47734500 -66.9537 33.7478 -49.581 33.7478 36.5546 11.7141 -49.581 11.7141 4.6958 GPRESSAVG: 47734500 -65.4893 32.7105 -50.2368 35.2188 35.9515 11.3594 -48.1656 12.7382 4.02543 TIMING: 47734500 CPU: 87679.2, 0.00968452/step Wall: 87679.2, 0.00968451/step, 6.09452 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47734500 1925.6581 10509.6959 6939.2086 91.2484 -81734.2751 558.0873 0.0000 0.0000 24469.4391 -37240.9377 310.9608 -61710.3768 -37061.3757 308.7636 -210.6990 -201.3102 349718.9836 -8.5678 -8.5041 PRESSURE: 47735000 381.824 -361.792 -42.8763 -361.792 325.23 274.785 -42.8763 274.785 -83.8976 GPRESSURE: 47735000 410.692 -291.861 -95.9112 -218.531 415.52 262.914 -67.7723 119.454 -218.945 PRESSAVG: 47735000 -70.6362 2.21091 35.5023 2.21091 89.2668 -2.97831 35.5023 -2.97831 -12.7656 GPRESSAVG: 47735000 -72.6265 0.803224 34.4538 2.2451 87.0102 -4.59239 33.5438 -0.861699 -11.7499 TIMING: 47735000 CPU: 87684, 0.00966282/step Wall: 87684, 0.00966282/step, 6.07953 hours remaining, 3952.136719 MB of memory 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 1907.0840 10402.6973 6925.8798 85.4381 -81589.6089 1007.3770 0.0000 0.0000 24375.7875 -36885.3451 309.7707 -61261.1326 -36706.7036 309.7768 207.7187 202.4223 351348.2920 1.9550 0.8779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47735000 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 LDB: ============= START OF LOAD BALANCING ============== 87689.1 LDB: ============== END OF LOAD BALANCING =============== 87689.1 LDB: =============== DONE WITH MIGRATION ================ 87689.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87689.5 LDB: Largest compute 95 load 0.044192 is 13.4% of average load 0.328949 LDB: Average compute 0.012459 is 3.8% of average load 0.328949 LDB: TIME 87689.5 LOAD: AVG 0.328949 MAX 0.361987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87689.5 LOAD: AVG 0.328949 MAX 0.361987 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87689.5 LOAD: AVG 0.328949 MAX 0.347898 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87689.5 LDB: =============== DONE WITH MIGRATION ================ 87689.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47735500 -205.998 345.275 211.03 345.275 -0.110219 19.4909 211.03 19.4909 -10.8385 GPRESSURE: 47735500 -140.559 409.724 223.959 404.662 -56.5808 203.423 135.633 -27.7221 17.7087 PRESSAVG: 47735500 -26.4293 23.5229 4.23203 23.5229 89.6045 -3.01525 4.23203 -3.01525 26.0455 GPRESSAVG: 47735500 -27.567 24.3894 3.83591 25.3317 89.4126 -2.33939 3.48157 -3.4141 26.5506 TIMING: 47735500 CPU: 87688.8, 0.0097/step Wall: 87688.8, 0.0097/step, 6.10157 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47735500 1887.7925 10576.9669 6880.0228 86.2138 -81173.1612 510.6948 0.0000 0.0000 24223.2714 -37008.1991 307.8325 -61231.4705 -36834.5169 310.6296 -72.3154 -59.8103 351148.0398 29.7402 29.4654 PRESSURE: 47736000 215.065 59.7645 -103.289 59.7645 -376.944 -324.91 -103.289 -324.91 -552.093 GPRESSURE: 47736000 300.22 22.7956 -190.368 71.5442 -438.306 -219.74 -130.99 -191.323 -468.814 PRESSAVG: 47736000 8.54596 -7.55062 3.8888 -7.55062 -44.8259 60.0913 3.8888 60.0913 -1.75668 GPRESSAVG: 47736000 8.34979 -6.99975 4.14022 -7.43577 -44.4504 59.7972 5.55413 59.0474 -1.52787 TIMING: 47736000 CPU: 87693.7, 0.00973354/step Wall: 87693.7, 0.00973354/step, 6.12131 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47736000 1911.7052 10477.7107 6885.2734 85.9995 -81726.4731 761.7863 0.0000 0.0000 24517.6904 -37086.3076 311.5740 -61603.9980 -36909.1751 310.2241 -237.9910 -202.2999 350744.1200 -12.6789 -12.5428 PRESSURE: 47736500 173.624 405.806 4.24302 405.806 -289.911 155.369 4.24302 155.369 116.725 GPRESSURE: 47736500 94.5897 354.071 6.0646 116.342 -198.87 -56.3341 -106.672 69.4516 115.853 PRESSAVG: 47736500 -5.1169 -9.87727 -8.8104 -9.87727 26.8141 12.9496 -8.8104 12.9496 -1.47548 GPRESSAVG: 47736500 -5.26517 -10.2615 -8.80809 -9.65183 24.5351 11.2911 -8.51644 14.3348 -0.0785156 TIMING: 47736500 CPU: 87698.6, 0.00969301/step Wall: 87698.6, 0.00969301/step, 6.09448 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47736500 1928.5997 10315.2956 6884.2528 92.2514 -81515.1055 769.1373 0.0000 0.0000 24576.0340 -36949.5347 312.3154 -61525.5687 -36771.1564 311.3955 0.1459 3.8575 350413.1260 6.7406 6.3971 LDB: ============= START OF LOAD BALANCING ============== 87704.6 LDB: ============== END OF LOAD BALANCING =============== 87704.6 LDB: =============== DONE WITH MIGRATION ================ 87704.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87705 LDB: Largest compute 2514 load 0.045794 is 13.9% of average load 0.329236 LDB: Average compute 0.012430 is 3.8% of average load 0.329236 LDB: TIME 87705 LOAD: AVG 0.329236 MAX 0.350002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87705 LOAD: AVG 0.329236 MAX 0.350002 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87705 LOAD: AVG 0.329236 MAX 0.348724 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87705 LDB: =============== DONE WITH MIGRATION ================ 87705 Info: useSync: 1 useProxySync: 0 PRESSURE: 47737000 166.174 -4.0833 -188.013 -4.0833 355.651 -149.77 -188.013 -149.77 -78.5761 GPRESSURE: 47737000 221.975 16.1583 -207.738 37.6844 296.491 -164.11 -192.68 -247.308 15.5307 PRESSAVG: 47737000 -2.20971 31.6235 -25.6303 31.6235 1.92534 -54.8677 -25.6303 -54.8677 24.1263 GPRESSAVG: 47737000 -1.32581 31.7539 -24.277 28.2209 3.54563 -55.8098 -27.3069 -54.2595 23.1664 TIMING: 47737000 CPU: 87703.4, 0.00975093/step Wall: 87703.4, 0.00975093/step, 6.12954 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47737000 1948.9954 10546.4103 6871.0763 88.5816 -81359.2960 537.2465 0.0000 0.0000 24471.1982 -36895.7877 310.9832 -61366.9859 -36719.1402 310.7795 147.7498 177.9989 350624.5915 7.9473 8.4621 PRESSURE: 47737500 -100.366 -179.978 -75.2671 -179.978 -323.915 163.634 -75.2671 163.634 -323.758 GPRESSURE: 47737500 -102.409 -36.7167 -269.193 -5.1194 -177.353 65.6553 -135.456 103.902 -334.936 PRESSAVG: 47737500 22.5813 -24.0156 32.8355 -24.0156 -19.1594 3.80764 32.8355 3.80764 -13.1697 GPRESSAVG: 47737500 22.7514 -25.1675 31.9883 -23.8712 -18.7764 3.43496 34.3281 2.84053 -14.7019 TIMING: 47737500 CPU: 87708.3, 0.00973863/step Wall: 87708.3, 0.00973863/step, 6.12046 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47737500 1942.3971 10406.0657 6898.0104 93.4417 -81712.4970 685.1384 0.0000 0.0000 24457.7007 -37229.7431 310.8116 -61687.4437 -37057.3116 310.9720 -249.3465 -204.8994 349933.3483 -3.2493 -3.5756 PRESSURE: 47738000 -167.853 -32.4193 -110.87 -32.4193 86.168 105.723 -110.87 105.723 123.744 GPRESSURE: 47738000 -186.398 39.5355 -142.035 29.7656 68.6042 156.444 -69.2509 -13.9242 201.502 PRESSAVG: 47738000 6.77686 -52.2919 41.5324 -52.2919 -17.1575 44.3598 41.5324 44.3598 3.6934 GPRESSAVG: 47738000 7.11359 -53.2409 42.8969 -50.9695 -17.5502 43.7222 40.9266 43.9148 5.68532 TIMING: 47738000 CPU: 87713.2, 0.00972968/step Wall: 87713.2, 0.00972968/step, 6.11348 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47738000 1953.0209 10543.3573 6897.9767 91.5851 -81695.6845 705.6277 0.0000 0.0000 24131.5524 -37372.5645 306.6669 -61504.1168 -37209.0937 309.7333 14.0194 27.9027 349868.6160 -2.2291 -1.5838 PRESSURE: 47738500 -262.277 -231.726 -193.22 -231.726 965.538 -263.508 -193.22 -263.508 -210.575 GPRESSURE: 47738500 -115.875 -223.11 -41.4865 -93.996 768.729 -204.249 -260.826 -351.557 -105.474 PRESSAVG: 47738500 22.9533 -69.5647 20.9966 -69.5647 -43.6792 -8.18738 20.9966 -8.18738 -10.0472 GPRESSAVG: 47738500 23.0651 -68.1484 21.5819 -69.9495 -43.7756 -7.30708 22.8053 -7.04213 -11.5316 TIMING: 47738500 CPU: 87718, 0.00967991/step Wall: 87718, 0.00967991/step, 6.08087 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47738500 1925.6134 10467.8164 6898.3325 81.8578 -81885.6144 851.4442 0.0000 0.0000 24463.3891 -37197.1610 310.8839 -61660.5502 -37022.2852 310.2444 164.2287 182.4599 349438.1327 -10.2577 -10.7474 LDB: ============= START OF LOAD BALANCING ============== 87720.2 LDB: ============== END OF LOAD BALANCING =============== 87720.2 LDB: =============== DONE WITH MIGRATION ================ 87720.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87720.6 LDB: Largest compute 95 load 0.048048 is 14.5% of average load 0.330274 LDB: Average compute 0.012452 is 3.8% of average load 0.330274 LDB: TIME 87720.6 LOAD: AVG 0.330274 MAX 0.352053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87720.6 LOAD: AVG 0.330274 MAX 0.352053 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87720.6 LOAD: AVG 0.330274 MAX 0.349879 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87720.6 LDB: =============== DONE WITH MIGRATION ================ 87720.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47739000 73.9003 -29.1979 -289.113 -29.1979 22.0165 34.8463 -289.113 34.8463 34.8989 GPRESSURE: 47739000 61.8626 -56.982 -400.204 -57.3932 14.3769 56.352 -245.017 -61.3002 89.5765 PRESSAVG: 47739000 -29.5603 16.8521 -24.368 16.8521 27.052 0.81633 -24.368 0.81633 10.0741 GPRESSAVG: 47739000 -27.8391 16.6871 -23.5679 15.5627 25.8477 -0.488778 -23.9739 -0.496405 11.9006 TIMING: 47739000 CPU: 87722.9, 0.00971668/step Wall: 87722.9, 0.00971668/step, 6.10261 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47739000 1884.6223 10385.2244 6882.2776 83.4062 -81622.3443 714.6192 0.0000 0.0000 24339.8989 -37332.2956 309.3146 -61672.1945 -37153.9025 310.1238 43.6052 55.2720 350983.6862 2.5219 3.3031 PRESSURE: 47739500 -30.3911 -228.314 -160.255 -228.314 177.307 0.0394961 -160.255 0.0394962 -164.998 GPRESSURE: 47739500 -2.06621 -115.308 -96.6989 -258.301 142.272 -29.2278 -142.649 120.355 -116.126 PRESSAVG: 47739500 -25.2714 -14.1205 -43.6721 -14.1205 55.5895 28.0539 -43.6721 28.0539 19.6202 GPRESSAVG: 47739500 -25.3697 -13.0871 -41.7125 -15.3699 53.6461 26.0578 -42.4041 28.0629 19.696 TIMING: 47739500 CPU: 87727.7, 0.00970124/step Wall: 87727.7, 0.00970123/step, 6.09157 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47739500 1903.9569 10456.0478 6926.0821 96.1245 -81624.1163 710.8432 0.0000 0.0000 24518.2605 -37012.8014 311.5812 -61531.0619 -36831.5132 310.5348 -6.0274 8.0267 349795.8763 16.6461 15.9908 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 211.772 4.77225 -453.552 4.77225 7.84695 -299.367 -453.552 -299.367 267.786 GPRESSURE: 47740000 271.445 27.8122 -564.46 82.0061 80.2358 -245.898 -178.985 -100.486 214.612 PRESSAVG: 47740000 -43.0182 -40.1475 38.6568 -40.1475 33.595 39.4544 38.6568 39.4544 4.81295 GPRESSAVG: 47740000 -43.5885 -41.7102 36.3899 -40.7653 33.6912 41.0046 39.1175 37.837 2.23899 TIMING: 47740000 CPU: 87732.6, 0.00976822/step Wall: 87732.6, 0.00976822/step, 6.13227 hours remaining, 3952.136719 MB of memory 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 1915.5620 10420.9326 6893.2408 90.0175 -81364.3354 550.7789 0.0000 0.0000 24305.1563 -37188.6474 308.8731 -61493.8037 -37006.0394 311.0331 162.4682 188.7643 350136.0409 -1.5368 -2.5528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47740000 LDB: ============= START OF LOAD BALANCING ============== 87735.8 LDB: ============== END OF LOAD BALANCING =============== 87735.8 LDB: =============== DONE WITH MIGRATION ================ 87735.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87736.2 LDB: Largest compute 95 load 0.045726 is 13.8% of average load 0.331145 LDB: Average compute 0.012476 is 3.8% of average load 0.331145 LDB: TIME 87736.2 LOAD: AVG 0.331145 MAX 0.353659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87736.2 LOAD: AVG 0.331145 MAX 0.353659 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87736.2 LOAD: AVG 0.331145 MAX 0.350576 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87736.2 LDB: =============== DONE WITH MIGRATION ================ 87736.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47740500 150.046 -470.625 -322.617 -470.625 194.907 -224.272 -322.617 -224.272 -760.323 GPRESSURE: 47740500 357.572 -359.785 -255.041 -203.942 85.3036 -263.489 -170.035 -148.291 -755.777 PRESSAVG: 47740500 -15.4729 -27.5303 -58.3052 -27.5303 68.2164 23.5052 -58.3052 23.5052 10.2513 GPRESSAVG: 47740500 -16.6986 -29.2145 -60.0948 -27.0561 67.1465 22.2442 -56.0584 24.2483 11.2681 TIMING: 47740500 CPU: 87737.5, 0.00982319/step Wall: 87737.5, 0.00982318/step, 6.16541 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47740500 1881.6916 10448.6710 6911.5272 84.3716 -81525.7468 690.9854 0.0000 0.0000 24513.5508 -36994.9493 311.5214 -61508.5000 -36828.0054 310.4274 -138.4569 -104.3005 349966.2090 20.9983 20.5720 PRESSURE: 47741000 257.419 96.045 472.469 96.045 451.192 -276.249 472.469 -276.249 -40.8382 GPRESSURE: 47741000 332.513 -37.4308 403.074 46.2319 392.863 -307.054 301.157 -421.913 28.3677 PRESSAVG: 47741000 31.9538 -38.8117 -23.0762 -38.8117 -4.98441 14.1024 -23.0762 14.1024 -2.35467 GPRESSAVG: 47741000 30.943 -36.5393 -21.0776 -36.9025 -4.62205 18.2796 -24.6332 12.7921 -2.79705 TIMING: 47741000 CPU: 87742.4, 0.0096931/step Wall: 87742.4, 0.0096931/step, 6.08242 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47741000 1936.9523 10406.0073 6893.8612 89.6441 -81820.0770 792.4630 0.0000 0.0000 24342.6262 -37358.5229 309.3493 -61701.1491 -37172.0983 309.5674 222.5911 251.2478 348997.5466 8.2049 7.8413 PRESSURE: 47741500 -223.863 180.314 -9.1681 180.314 -88.6104 -304.091 -9.1681 -304.091 573.594 GPRESSURE: 47741500 -129.456 140.372 -128.472 203.45 -53.0698 -76.2477 53.8751 -517.628 490.923 PRESSAVG: 47741500 32.932 -13.8579 -15.5632 -13.8579 3.93778 -27.5381 -15.5632 -27.5381 1.0667 GPRESSAVG: 47741500 32.3252 -14.3672 -16.3169 -14.7222 3.66296 -29.111 -15.2363 -27.8046 -0.108187 TIMING: 47741500 CPU: 87747.2, 0.00968305/step Wall: 87747.2, 0.00968306/step, 6.07477 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47741500 1819.7945 10413.6572 6908.2442 88.2749 -81357.8128 424.1160 0.0000 0.0000 24416.9197 -37286.8063 310.2934 -61703.7260 -37097.9036 309.5596 87.0405 102.7990 349760.6083 12.6455 11.9600 LDB: ============= START OF LOAD BALANCING ============== 87751.3 LDB: ============== END OF LOAD BALANCING =============== 87751.3 LDB: =============== DONE WITH MIGRATION ================ 87751.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87751.7 LDB: Largest compute 95 load 0.046348 is 14.0% of average load 0.330037 LDB: Average compute 0.012463 is 3.8% of average load 0.330037 LDB: TIME 87751.7 LOAD: AVG 0.330037 MAX 0.354849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87751.7 LOAD: AVG 0.330037 MAX 0.354849 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87751.7 LOAD: AVG 0.330037 MAX 0.349083 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87751.7 LDB: =============== DONE WITH MIGRATION ================ 87751.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47742000 188.345 -183.484 -288.512 -183.484 -630.46 -226.264 -288.512 -226.264 -359.148 GPRESSURE: 47742000 125.509 -197.234 -310.308 -268.183 -553.454 -311.149 -192.533 -256.411 -302.469 PRESSAVG: 47742000 69.0614 -24.3786 21.8021 -24.3786 -53.2626 13.0662 21.8021 13.0662 6.95107 GPRESSAVG: 47742000 67.2308 -24.823 22.818 -23.9677 -54.5007 13.6291 21.9321 13.3108 7.2719 TIMING: 47742000 CPU: 87752.1, 0.00975447/step Wall: 87752.1, 0.00975447/step, 6.11822 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47742000 1887.5565 10290.5750 6919.3520 92.9599 -81421.4960 530.3920 0.0000 0.0000 24353.3590 -37347.3018 309.4857 -61700.6607 -37169.0627 310.2906 -267.0876 -243.4716 349801.4072 7.5833 6.6673 PRESSURE: 47742500 17.4477 -258.659 -180.057 -258.659 -722.579 255.719 -180.057 255.719 -262.669 GPRESSURE: 47742500 -86.2153 -58.9563 -159.851 -297.824 -574.593 394.167 -61.5219 286.248 -290.3 PRESSAVG: 47742500 20.5554 -12.1276 -70.7074 -12.1276 14.1413 18.9736 -70.7074 18.9736 3.95512 GPRESSAVG: 47742500 21.4792 -10.5205 -70.3375 -14.2898 14.2957 19.2453 -70.1062 18.3644 6.52311 TIMING: 47742500 CPU: 87756.9, 0.00966574/step Wall: 87756.9, 0.00966574/step, 6.06122 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47742500 1935.8679 10403.5317 6967.0377 90.0421 -81509.6125 602.4787 0.0000 0.0000 24460.5506 -37050.1039 310.8479 -61510.6545 -36879.3303 310.3542 -322.5999 -317.0360 349283.5640 12.8839 14.0994 PRESSURE: 47743000 450.853 -125.939 -47.3788 -125.939 217.557 -144.227 -47.3788 -144.227 431.858 GPRESSURE: 47743000 492.721 -129.753 76.3783 -140.23 230.474 -112.148 -117.038 -11.8851 389.539 PRESSAVG: 47743000 -14.6311 -64.7876 -40.531 -64.7876 33.6305 -45.6557 -40.531 -45.6557 2.43393 GPRESSAVG: 47743000 -17.2189 -65.234 -41.1853 -64.4435 34.7082 -44.7315 -41.7463 -47.3502 2.16184 TIMING: 47743000 CPU: 87761.8, 0.00971713/step Wall: 87761.8, 0.00971713/step, 6.0921 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47743000 1939.8296 10477.5570 6861.7726 87.5521 -81560.7139 741.5335 0.0000 0.0000 24532.1200 -36920.3492 311.7574 -61452.4691 -36740.9894 311.2600 366.7563 370.9110 348822.5477 7.1444 6.5504 LDB: ============= START OF LOAD BALANCING ============== 87766.9 LDB: ============== END OF LOAD BALANCING =============== 87766.9 LDB: =============== DONE WITH MIGRATION ================ 87766.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87767.3 LDB: Largest compute 95 load 0.043443 is 13.1% of average load 0.330573 LDB: Average compute 0.012477 is 3.8% of average load 0.330573 LDB: TIME 87767.3 LOAD: AVG 0.330573 MAX 0.351292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87767.3 LOAD: AVG 0.330573 MAX 0.351292 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87767.3 LOAD: AVG 0.330573 MAX 0.349103 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87767.3 LDB: =============== DONE WITH MIGRATION ================ 87767.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47743500 131.661 302.168 241.026 302.168 431.094 283.049 241.026 283.049 218.278 GPRESSURE: 47743500 184.361 199.294 246.703 331.777 315.516 351.056 153.976 272.46 245.667 PRESSAVG: 47743500 38.9016 9.50895 -29.8326 9.50895 -54.1506 -8.65437 -29.8326 -8.65437 1.36997 GPRESSAVG: 47743500 42.2729 9.12423 -31.813 9.17386 -54.008 -9.41448 -28.8952 -7.30782 1.12338 TIMING: 47743500 CPU: 87766.6, 0.00973607/step Wall: 87766.6, 0.00973607/step, 6.10263 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47743500 1871.2513 10568.4141 6840.0171 87.2637 -81665.5062 785.6605 0.0000 0.0000 24199.5392 -37313.3603 307.5309 -61512.8995 -37141.0373 309.9355 260.3444 248.5147 349913.5091 -4.6263 -3.5372 PRESSURE: 47744000 -83.0703 -109.768 318.185 -109.768 186.329 -160.935 318.185 -160.935 651.131 GPRESSURE: 47744000 -130.459 -126.136 227.276 -178.09 337.748 -109.766 171.994 -120.616 616.625 PRESSAVG: 47744000 5.55479 3.68955 -5.925 3.68955 -18.801 -23.1776 -5.925 -23.1776 -4.42883 GPRESSAVG: 47744000 6.38427 4.205 -5.08141 4.09452 -19.7477 -24.1323 -7.05872 -24.1691 -3.0216 TIMING: 47744000 CPU: 87771.5, 0.00965273/step Wall: 87771.5, 0.00965273/step, 6.04904 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47744000 1905.2144 10296.6350 6882.6781 91.0279 -81738.5699 783.9097 0.0000 0.0000 24461.2296 -37317.8752 310.8565 -61779.1047 -37137.5385 309.5523 251.4632 274.6380 348704.0356 -5.8917 -5.4617 PRESSURE: 47744500 56.648 99.6719 -366.868 99.6719 124.668 170.838 -366.868 170.838 -658.175 GPRESSURE: 47744500 167.216 -43.2117 -242.724 72.941 -75.4946 173.587 -173.237 147.765 -485.087 PRESSAVG: 47744500 -23.7992 20.2527 1.95985 20.2527 36.1618 11.9358 1.95985 11.9358 -1.08657 GPRESSAVG: 47744500 -24.1571 18.9325 1.24208 19.6796 35.305 12.5955 4.09749 13.4423 -0.974247 TIMING: 47744500 CPU: 87776.3, 0.00967719/step Wall: 87776.3, 0.00967719/step, 6.06303 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47744500 1875.3962 10383.5258 6877.8770 99.4869 -81689.9198 683.8743 0.0000 0.0000 24391.9411 -37377.8186 309.9760 -61769.7597 -37203.6089 309.3220 -158.9531 -131.1218 350868.1787 3.7587 3.3912 LDB: ============= START OF LOAD BALANCING ============== 87782.3 LDB: ============== END OF LOAD BALANCING =============== 87782.3 LDB: =============== DONE WITH MIGRATION ================ 87782.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87782.7 LDB: Largest compute 95 load 0.043601 is 13.2% of average load 0.329318 LDB: Average compute 0.012418 is 3.8% of average load 0.329318 LDB: TIME 87782.7 LOAD: AVG 0.329318 MAX 0.34977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87782.7 LOAD: AVG 0.329318 MAX 0.34977 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87782.7 LOAD: AVG 0.329318 MAX 0.348344 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87782.7 LDB: =============== DONE WITH MIGRATION ================ 87782.7 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 202.608 327.533 -233.71 327.533 304.921 75.1231 -233.71 75.1231 35.0157 GPRESSURE: 47745000 245.218 279.267 -159.49 427.774 408.677 29.3574 -174.412 89.8143 -0.798809 PRESSAVG: 47745000 25.3994 13.8066 -24.2318 13.8066 -1.55447 24.6979 -24.2318 24.6979 3.04221 GPRESSAVG: 47745000 24.6204 14.0898 -22.4948 13.6701 -0.390643 25.1924 -24.0055 23.9934 1.97637 TIMING: 47745000 CPU: 87781.1, 0.00968699/step Wall: 87781.1, 0.00968699/step, 6.06782 hours remaining, 3952.136719 MB of memory 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 1907.6493 10470.5947 6909.6412 83.2523 -81760.6071 727.8223 0.0000 0.0000 24342.8963 -37318.7510 309.3527 -61661.6473 -37145.2824 310.0229 180.8483 217.6986 350754.8661 8.9624 8.7354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47745000 PRESSURE: 47745500 317.81 -280.281 83.7642 -280.281 -131.791 206.965 83.7642 206.965 45.4874 GPRESSURE: 47745500 428.829 -169.079 7.80357 -306.215 -25.3718 375.771 151.623 156.445 -23.526 PRESSAVG: 47745500 9.17304 -28.5686 -39.0816 -28.5686 -33.8801 -12.3426 -39.0816 -12.3426 -16.4724 GPRESSAVG: 47745500 11.7591 -28.3073 -37.1206 -28.7734 -35.9978 -10.3289 -40.2013 -12.4385 -16.6724 TIMING: 47745500 CPU: 87786, 0.00970748/step Wall: 87786, 0.00970748/step, 6.07931 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47745500 1883.7177 10378.8768 6887.8020 87.4698 -81770.3200 816.4099 0.0000 0.0000 24540.6938 -37175.3501 311.8663 -61716.0439 -37008.9935 309.3935 77.1685 126.6439 349350.8073 -13.7265 -13.6370 PRESSURE: 47746000 65.4138 21.7526 -142.109 21.7526 112.138 118.304 -142.109 118.304 128.809 GPRESSURE: 47746000 -46.024 -22.3559 -359.524 -34.6219 191.908 109.934 -58.2481 262.346 202.486 PRESSAVG: 47746000 27.8199 -20.7258 -38.735 -20.7258 -34.141 22.6424 -38.735 22.6424 -6.12232 GPRESSAVG: 47746000 28.1294 -19.9798 -38.6577 -22.0217 -32.6355 21.331 -38.1011 20.9273 -5.91491 TIMING: 47746000 CPU: 87790.8, 0.00967831/step Wall: 87790.8, 0.00967831/step, 6.0597 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47746000 1908.8296 10305.0580 6933.5131 75.3614 -81741.7395 756.8473 0.0000 0.0000 24347.3246 -37414.8055 309.4090 -61762.1301 -37237.8304 309.2583 102.1201 116.1233 349725.4680 -4.1478 -3.4737 PRESSURE: 47746500 399.151 63.8674 175.329 63.8674 367.102 -52.9592 175.329 -52.9592 151.829 GPRESSURE: 47746500 365.124 169.705 281.94 -33.0678 493.41 -70.0225 165.155 86.8044 55.0114 PRESSAVG: 47746500 37.6985 18.2378 -17.9655 18.2378 7.58513 -8.05688 -17.9655 -8.05688 -3.25699 GPRESSAVG: 47746500 36.4477 18.6835 -16.5542 21.1586 8.85597 -6.80677 -19.5369 -6.7887 -4.1263 TIMING: 47746500 CPU: 87795.7, 0.00968315/step Wall: 87795.7, 0.00968315/step, 6.06138 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47746500 1854.3396 10373.5299 6886.6209 94.6837 -81954.8136 864.5870 0.0000 0.0000 24413.7340 -37467.3186 310.2529 -61881.0526 -37301.4470 309.2415 306.0274 304.5151 349612.8879 14.0089 13.7258 LDB: ============= START OF LOAD BALANCING ============== 87797.9 LDB: ============== END OF LOAD BALANCING =============== 87797.9 LDB: =============== DONE WITH MIGRATION ================ 87797.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87798.3 LDB: Largest compute 95 load 0.047480 is 14.4% of average load 0.329666 LDB: Average compute 0.012432 is 3.8% of average load 0.329666 LDB: TIME 87798.3 LOAD: AVG 0.329666 MAX 0.358541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87798.3 LOAD: AVG 0.329666 MAX 0.358541 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87798.3 LOAD: AVG 0.329666 MAX 0.349008 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87798.3 LDB: =============== DONE WITH MIGRATION ================ 87798.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47747000 31.2198 58.2149 41.9426 58.2149 -50.0119 -6.74675 41.9426 -6.74675 126.257 GPRESSURE: 47747000 -58.6594 215.738 -21.7719 84.9336 68.6466 -24.8727 -24.9343 -153.5 165.539 PRESSAVG: 47747000 -22.0578 -3.9272 6.50746 -3.9272 10.0083 -9.37806 6.50746 -9.37806 -9.92963 GPRESSAVG: 47747000 -23.117 -2.31681 6.18912 -3.35278 9.15408 -10.9364 5.94336 -9.11076 -7.46397 TIMING: 47747000 CPU: 87800.5, 0.00968829/step Wall: 87800.5, 0.00968829/step, 6.06326 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47747000 1858.0678 10415.0477 6916.9392 79.4506 -81923.4594 795.7227 0.0000 0.0000 24353.7501 -37504.4813 309.4906 -61858.2315 -37324.7095 308.7618 35.8215 58.5088 350666.9098 -7.3264 -7.1423 PRESSURE: 47747500 -132.526 177.111 273.369 177.111 -119.068 183.74 273.369 183.74 47.2321 GPRESSURE: 47747500 -129.488 138.098 280.078 106.191 38.4966 208.15 344.502 -108.087 -3.79599 PRESSAVG: 47747500 15.387 -38.0859 27.1403 -38.0859 33.0792 11.3654 27.1403 11.3654 17.7913 GPRESSAVG: 47747500 16.7856 -37.5557 28.1389 -36.7283 33.3739 10.9724 28.4614 10.4582 16.3348 TIMING: 47747500 CPU: 87805.4, 0.00973014/step Wall: 87805.4, 0.00973014/step, 6.08809 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47747500 1934.8249 10412.3180 6888.6875 85.0358 -81731.4956 627.3775 0.0000 0.0000 24350.6968 -37432.5549 309.4518 -61783.2517 -37253.1532 309.6819 -68.1206 -31.5958 349713.5452 22.0858 22.1648 PRESSURE: 47748000 203.397 -304.434 -305.592 -304.434 267.923 -122.725 -305.592 -122.725 157.354 GPRESSURE: 47748000 243.991 -298.115 -265.716 -195.959 288.968 -59.6238 -118.278 -303.351 170.241 PRESSAVG: 47748000 20.6896 11.668 -0.250907 11.668 -15.646 32.4759 -0.250907 32.4759 -2.95805 GPRESSAVG: 47748000 21.7807 12.2735 0.344229 13.2439 -14.8156 34.222 1.46206 31.9112 -2.44491 TIMING: 47748000 CPU: 87810.2, 0.00965483/step Wall: 87810.2, 0.00965483/step, 6.03963 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47748000 1921.3884 10427.9805 6916.8261 91.6769 -81611.9937 641.5157 0.0000 0.0000 24498.3103 -37114.2958 311.3277 -61612.6062 -36935.1284 309.8937 209.5582 234.4001 349890.3042 0.6952 1.5067 LDB: ============= START OF LOAD BALANCING ============== 87813.4 LDB: ============== END OF LOAD BALANCING =============== 87813.4 LDB: =============== DONE WITH MIGRATION ================ 87813.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87813.7 LDB: Largest compute 95 load 0.046797 is 14.2% of average load 0.329437 LDB: Average compute 0.012486 is 3.8% of average load 0.329437 LDB: TIME 87813.8 LOAD: AVG 0.329437 MAX 0.355891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87813.8 LOAD: AVG 0.329437 MAX 0.355891 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87813.8 LOAD: AVG 0.329437 MAX 0.348335 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87813.8 LDB: =============== DONE WITH MIGRATION ================ 87813.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47748500 172.524 100.203 184.793 100.203 365.133 -168.727 184.793 -168.727 -297.458 GPRESSURE: 47748500 61.5726 -42.8946 196.539 192.485 368.908 -167.822 25.3729 -195.468 -168.8 PRESSAVG: 47748500 19.7654 -3.83435 -3.04427 -3.83435 24.7358 -37.0636 -3.04427 -37.0636 2.42009 GPRESSAVG: 47748500 19.2666 -3.54474 -3.68441 -5.18744 24.5688 -36.8771 -3.06117 -38.9834 2.28083 TIMING: 47748500 CPU: 87815.1, 0.0097073/step Wall: 87815.1, 0.0097073/step, 6.07111 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47748500 1850.4869 10460.4134 6865.2177 79.8209 -81725.4653 637.7814 0.0000 0.0000 24612.8978 -37218.8473 312.7839 -61831.7451 -37034.6535 310.4656 80.0662 87.2268 350014.9406 15.6404 15.3721 PRESSURE: 47749000 -56.3402 -122.216 158.215 -122.216 -126.641 163.923 158.215 163.923 -240.047 GPRESSURE: 47749000 -74.3155 -67.0545 186.786 -171.67 -111.5 277.686 117.559 184.508 -216.536 PRESSAVG: 47749000 40.1602 36.2612 -11.5606 36.2612 -73.5653 -5.45218 -11.5606 -5.45218 -8.30336 GPRESSAVG: 47749000 39.4871 36.9672 -12.1517 33.4218 -74.5555 -4.65382 -12.7789 -5.65411 -9.13523 TIMING: 47749000 CPU: 87819.9, 0.00970989/step Wall: 87819.9, 0.00970989/step, 6.07138 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47749000 1937.8639 10406.3084 6902.1551 88.5325 -81047.0176 421.4712 0.0000 0.0000 24384.7405 -36905.9460 309.8845 -61290.6865 -36728.9213 310.0874 -141.0094 -134.1175 351802.0178 -13.9028 -14.7346 PRESSURE: 47749500 -703.138 -70.2344 -141.682 -70.2344 -307.645 33.6183 -141.682 33.6183 416.438 GPRESSURE: 47749500 -465.162 -37.4527 -105.126 -189.321 -314.334 136.857 -147.882 127.714 311.147 PRESSAVG: 47749500 20.4345 2.80016 36.0301 2.80016 -2.06634 -22.2069 36.0301 -22.2069 -30.7655 GPRESSAVG: 47749500 19.8397 3.57344 34.7318 3.70318 -3.75516 -23.2935 38.1399 -21.996 -30.5086 TIMING: 47749500 CPU: 87824.7, 0.00959694/step Wall: 87824.7, 0.00959694/step, 5.99942 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47749500 1931.3573 10539.8254 6898.9323 82.0042 -81082.5827 503.0267 0.0000 0.0000 24310.7070 -36816.7300 308.9436 -61127.4370 -36642.8904 310.8791 -198.1148 -156.1163 352391.4272 -4.1325 -4.8080 LDB: ============= START OF LOAD BALANCING ============== 87828.8 LDB: ============== END OF LOAD BALANCING =============== 87828.8 LDB: =============== DONE WITH MIGRATION ================ 87828.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87829.2 LDB: Largest compute 2514 load 0.043803 is 13.4% of average load 0.327701 LDB: Average compute 0.012403 is 3.8% of average load 0.327701 LDB: TIME 87829.2 LOAD: AVG 0.327701 MAX 0.350152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87829.2 LOAD: AVG 0.327701 MAX 0.350152 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87829.2 LOAD: AVG 0.327701 MAX 0.347028 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87829.2 LDB: =============== DONE WITH MIGRATION ================ 87829.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47750000 9.28477 125.705 -76.2143 125.705 -292.441 -28.5857 -76.2143 -28.5857 -104.149 GPRESSURE: 47750000 103.629 -237.229 -113.52 94.2502 -376.682 -172.831 16.6681 154.898 -44.7715 PRESSAVG: 47750000 50.729 -33.8787 -22.4987 -33.8787 -43.3832 31.087 -22.4987 31.087 -6.293 GPRESSAVG: 47750000 50.0668 -34.1165 -23.608 -32.9832 -44.2323 31.8099 -23.8064 31.5607 -6.04644 TIMING: 47750000 CPU: 87829.6, 0.0096762/step Wall: 87829.6, 0.0096762/step, 6.04762 hours remaining, 3952.136719 MB of memory 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 1851.7049 10284.3759 6858.1880 84.3737 -81307.2714 591.1240 0.0000 0.0000 24131.1620 -37506.3429 306.6619 -61637.5049 -37332.9928 309.4241 -129.1015 -105.9415 351759.3914 0.3509 -0.0707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47750000 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: 47750500 -541.756 119.106 231.97 119.106 -105.346 513.89 231.97 513.89 23.4818 GPRESSURE: 47750500 -406.569 135.762 302.054 -0.398198 -133.268 377.017 254.718 424.423 12.9802 PRESSAVG: 47750500 54.2204 -94.0651 43.5349 -94.0651 -3.31581 33.5889 43.5349 33.5889 -22.2754 GPRESSAVG: 47750500 53.4337 -93.0549 44.3741 -95.4686 -3.73348 33.4591 42.2215 34.6277 -23.5294 TIMING: 47750500 CPU: 87834.4, 0.00969852/step Wall: 87834.4, 0.00969852/step, 6.06023 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47750500 1912.0522 10588.3636 6912.0273 87.0226 -81741.6891 689.8127 0.0000 0.0000 24534.2435 -37018.1671 311.7844 -61552.4107 -36839.3640 309.8714 -207.8733 -175.6191 349848.1237 9.5431 8.7236 PRESSURE: 47751000 654.081 71.8255 173.377 71.8255 680.488 218.204 173.377 218.204 63.4025 GPRESSURE: 47751000 645.451 -95.957 158.133 25.1182 509.791 403.752 -6.36817 311.464 224.307 PRESSAVG: 47751000 84.6249 -35.968 12.3676 -35.968 -33.2626 20.067 12.3676 20.067 -5.82026 GPRESSAVG: 47751000 84.114 -35.8654 11.0303 -33.5231 -32.1225 21.3958 14.2706 19.8708 -4.20109 TIMING: 47751000 CPU: 87839.2, 0.00966132/step Wall: 87839.2, 0.00966132/step, 6.03564 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47751000 1880.9614 10354.8164 6871.8125 99.1782 -81888.5974 940.7382 0.0000 0.0000 24399.2315 -37341.8592 310.0686 -61741.0907 -37169.8245 309.9003 465.9904 459.8496 349680.9161 15.1807 15.9301 LDB: ============= START OF LOAD BALANCING ============== 87844.3 LDB: ============== END OF LOAD BALANCING =============== 87844.3 LDB: =============== DONE WITH MIGRATION ================ 87844.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87844.7 LDB: Largest compute 95 load 0.045086 is 13.5% of average load 0.332760 LDB: Average compute 0.012503 is 3.8% of average load 0.332760 LDB: TIME 87844.7 LOAD: AVG 0.33276 MAX 0.362007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87844.7 LOAD: AVG 0.33276 MAX 0.362007 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87844.7 LOAD: AVG 0.33276 MAX 0.352113 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87844.7 LDB: =============== DONE WITH MIGRATION ================ 87844.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47751500 -621.523 154.853 189.029 154.853 -589.696 -103.566 189.029 -103.566 -164.494 GPRESSURE: 47751500 -597.363 246.104 193.15 210.437 -545.785 9.10839 208.611 -135.16 -161.875 PRESSAVG: 47751500 1.18639 2.90982 84.3317 2.90982 13.6969 -6.38263 84.3317 -6.38263 1.47214 GPRESSAVG: 47751500 -1.15706 3.44217 84.6967 3.14788 13.7421 -7.1367 84.7468 -5.50213 4.32697 TIMING: 47751500 CPU: 87844.1, 0.00968383/step Wall: 87844.1, 0.00968383/step, 6.04836 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47751500 1898.5020 10423.0403 6914.3284 98.6133 -81426.5031 473.1767 0.0000 0.0000 24283.0727 -37335.7697 308.5924 -61618.8423 -37165.5441 309.8260 -458.5711 -435.0075 349580.8475 5.4518 5.6374 PRESSURE: 47752000 92.4654 -45.5322 -348.105 -45.5322 -393.653 -72.93 -348.105 -72.93 -98.299 GPRESSURE: 47752000 115.621 30.7799 -335.583 -8.34533 -252.667 31.0296 -220.651 -123.039 -206.021 PRESSAVG: 47752000 -16.2959 -14.531 33.1757 -14.531 1.88612 -4.65707 33.1757 -4.65707 4.10097 GPRESSAVG: 47752000 -16.7073 -14.9514 32.5215 -14.6803 2.30053 -5.0481 34.5452 -4.11292 3.21478 TIMING: 47752000 CPU: 87848.9, 0.0096317/step Wall: 87848.9, 0.0096317/step, 6.01446 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47752000 1927.6593 10320.8164 6903.9168 91.8140 -81808.2546 907.4313 0.0000 0.0000 24312.5947 -37344.0221 308.9676 -61656.6167 -37169.3637 309.3861 -133.1621 -114.3559 350574.2004 -3.4363 -3.7307 PRESSURE: 47752500 -446.133 341.277 439.297 341.277 -109.19 83.7909 439.297 83.7909 -230.274 GPRESSURE: 47752500 -479.646 227.109 406.649 215.183 -30.0417 69.3064 463.499 -21.2818 -237.805 PRESSAVG: 47752500 8.78435 -28.5443 17.7375 -28.5443 4.73623 13.4075 17.7375 13.4075 -11.4174 GPRESSAVG: 47752500 7.1187 -28.6042 17.7257 -30.1068 5.58315 12.8918 16.8097 14.0006 -11.2534 TIMING: 47752500 CPU: 87853.7, 0.00962344/step Wall: 87853.7, 0.00962344/step, 6.00797 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47752500 1920.1765 10383.8107 6905.0055 92.1873 -81963.1201 787.6682 0.0000 0.0000 24214.1720 -37660.0999 307.7168 -61874.2718 -37479.2472 308.8017 -261.8656 -249.1642 350732.8923 0.7011 0.4828 LDB: ============= START OF LOAD BALANCING ============== 87859.8 LDB: ============== END OF LOAD BALANCING =============== 87859.8 LDB: =============== DONE WITH MIGRATION ================ 87859.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87860.1 LDB: Largest compute 95 load 0.041431 is 12.5% of average load 0.330481 LDB: Average compute 0.012433 is 3.8% of average load 0.330481 LDB: TIME 87860.2 LOAD: AVG 0.330481 MAX 0.35338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87860.2 LOAD: AVG 0.330481 MAX 0.35338 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87860.2 LOAD: AVG 0.330481 MAX 0.349877 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87860.2 LDB: =============== DONE WITH MIGRATION ================ 87860.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47753000 -241.661 210.24 -255.996 210.24 -261.778 617.137 -255.996 617.137 -373.382 GPRESSURE: 47753000 -210.377 2.79586 -248.255 330.129 -392.498 680.489 -115.665 611 -303.604 PRESSAVG: 47753000 -14.0561 18.7361 10.6939 18.7361 0.538295 45.3323 10.6939 45.3323 4.20673 GPRESSAVG: 47753000 -12.5341 17.3095 10.9654 19.4313 0.0984199 46.2047 9.97001 46.717 3.82166 TIMING: 47753000 CPU: 87858.5, 0.00968866/step Wall: 87858.5, 0.00968866/step, 6.04734 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47753000 1916.6141 10435.1354 6885.6086 96.1630 -81623.1451 566.3463 0.0000 0.0000 24103.2013 -37620.0766 306.3066 -61723.2779 -37439.9102 308.1271 -292.2733 -302.1596 350696.3750 -3.1037 -2.8713 PRESSURE: 47753500 481.246 29.7598 -100.992 29.7598 -162.991 -116.031 -100.992 -116.031 43.078 GPRESSURE: 47753500 555.577 335.889 -215.017 74.3202 -215.293 -91.2348 -12.1698 -44.9235 167.896 PRESSAVG: 47753500 68.664 -15.173 48.5713 -15.173 -101.895 23.7542 48.5713 23.7542 4.61704 GPRESSAVG: 47753500 67.5365 -13.6494 47.1271 -14.0882 -101.613 25.7016 48.9875 25.335 4.5744 TIMING: 47753500 CPU: 87863.4, 0.00964808/step Wall: 87863.4, 0.00964808/step, 6.02067 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47753500 1919.6422 10409.0617 6890.8833 90.5802 -81844.6013 844.0656 0.0000 0.0000 24116.7249 -37573.6433 306.4785 -61690.3683 -37399.5226 308.4741 120.4443 169.3933 350037.7100 -9.5380 -9.8342 PRESSURE: 47754000 -447.92 332.698 87.2317 332.698 59.1409 -39.5793 87.2317 -39.5793 -195.998 GPRESSURE: 47754000 -367.869 115.006 173.377 142.799 154.797 -13.3363 -22.1614 176.013 -258.613 PRESSAVG: 47754000 45.9947 -27.771 2.84723 -27.771 -21.5205 33.8243 2.84723 33.8243 18.4315 GPRESSAVG: 47754000 45.7182 -27.8891 1.04135 -28.2115 -19.7047 31.4169 1.57979 35.4174 18.1365 TIMING: 47754000 CPU: 87868.2, 0.00965497/step Wall: 87868.2, 0.00965496/step, 6.02362 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47754000 1948.2545 10467.6586 6905.8391 86.5626 -81521.8994 592.9541 0.0000 0.0000 24088.9011 -37431.7295 306.1249 -61520.6305 -37264.9897 308.6980 -194.9255 -157.2281 351107.0740 14.3019 14.7167 PRESSURE: 47754500 -375.508 -104.456 440.872 -104.456 307.352 49.2762 440.872 49.2762 -53.6827 GPRESSURE: 47754500 -355.448 0.531693 454.248 171.407 302.521 -182.459 332.945 65.7903 -19.5049 PRESSAVG: 47754500 -28.7111 -43.0698 55.1193 -43.0698 41.6721 -53.4974 55.1193 -53.4974 16.3252 GPRESSAVG: 47754500 -28.8835 -43.162 55.5215 -41.4597 40.2 -51.9029 55.7207 -52.805 14.9144 TIMING: 47754500 CPU: 87873.1, 0.00970424/step Wall: 87873.1, 0.00970424/step, 6.05302 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47754500 1940.3247 10359.9415 6914.4061 80.4392 -81290.8388 387.0132 0.0000 0.0000 24246.5997 -37362.1145 308.1289 -61608.7142 -37186.1862 309.6578 -40.6130 -24.1439 349285.4881 9.7621 8.7436 LDB: ============= START OF LOAD BALANCING ============== 87875.2 LDB: ============== END OF LOAD BALANCING =============== 87875.2 LDB: =============== DONE WITH MIGRATION ================ 87875.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87875.6 LDB: Largest compute 95 load 0.045448 is 13.7% of average load 0.332192 LDB: Average compute 0.012507 is 3.8% of average load 0.332192 LDB: TIME 87875.6 LOAD: AVG 0.332192 MAX 0.358465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87875.6 LOAD: AVG 0.332192 MAX 0.358465 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87875.6 LOAD: AVG 0.332192 MAX 0.351542 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87875.6 LDB: =============== DONE WITH MIGRATION ================ 87875.6 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 -281.612 159.507 -79.0665 159.507 -365.457 209.997 -79.0665 209.997 -402.712 GPRESSURE: 47755000 -188.61 164.459 -2.84722 137.226 -471.769 206.997 -102.586 248.601 -437.066 PRESSAVG: 47755000 34.0854 -37.679 39.0764 -37.679 -21.3478 13.83 39.0764 13.83 3.81862 GPRESSAVG: 47755000 32.0106 -38.1658 36.8184 -38.1003 -20.4544 13.7027 37.9443 14.8481 3.64425 TIMING: 47755000 CPU: 87877.9, 0.00972059/step Wall: 87877.9, 0.00972059/step, 6.06187 hours remaining, 3952.136719 MB of memory 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 1976.0372 10459.2169 6873.7186 82.5840 -81514.0077 536.3981 0.0000 0.0000 24281.3981 -37304.6546 308.5712 -61586.0527 -37132.9673 309.7448 -349.9270 -365.8150 349711.7177 5.5188 5.0668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47755000 PRESSURE: 47755500 -389.789 491.402 255.969 491.402 -111.951 -25.8775 255.969 -25.8775 128.04 GPRESSURE: 47755500 -280.891 392.337 156.478 443.312 -29.8437 32.6497 221.174 -170.534 -42.3848 PRESSAVG: 47755500 8.37516 2.86222 31.6204 2.86222 18.4344 -36.2384 31.6204 -36.2384 -7.21243 GPRESSAVG: 47755500 6.19479 3.67281 31.7775 2.9608 18.9868 -36.3585 31.6909 -36.7581 -8.24425 TIMING: 47755500 CPU: 87882.7, 0.00966369/step Wall: 87882.7, 0.00966369/step, 6.02504 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47755500 1907.4881 10424.5030 6865.3425 87.0227 -81753.0501 788.7233 0.0000 0.0000 24551.2810 -37128.6895 312.0009 -61679.9705 -36943.6162 310.9917 -124.5667 -117.7065 351080.0751 6.5324 5.6458 PRESSURE: 47756000 -278.292 -122.665 -83.8751 -122.665 -308.459 -218.148 -83.8751 -218.148 -47.6626 GPRESSURE: 47756000 -432.688 -222.573 -19.4208 -73.155 -138.207 -78.881 26.9387 -134.817 8.2544 PRESSAVG: 47756000 16.7505 -11.426 9.91837 -11.426 -5.95465 6.31327 9.91837 6.31327 -9.42936 GPRESSAVG: 47756000 16.9072 -11.7636 10.7868 -11.6771 -3.59179 5.76311 10.7492 7.54007 -8.97415 TIMING: 47756000 CPU: 87887.6, 0.0096678/step Wall: 87887.6, 0.00966779/step, 6.02626 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47756000 1930.4121 10408.7513 6876.4002 86.1224 -81361.9154 454.9763 0.0000 0.0000 24335.7439 -37269.5091 309.2618 -61605.2530 -37102.8345 310.3268 -211.4712 -187.5468 350807.8325 0.4555 1.4471 LDB: ============= START OF LOAD BALANCING ============== 87890.7 LDB: ============== END OF LOAD BALANCING =============== 87890.7 LDB: =============== DONE WITH MIGRATION ================ 87890.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87891.1 LDB: Largest compute 95 load 0.045718 is 13.9% of average load 0.329814 LDB: Average compute 0.012452 is 3.8% of average load 0.329814 LDB: TIME 87891.1 LOAD: AVG 0.329814 MAX 0.354514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87891.1 LOAD: AVG 0.329814 MAX 0.354514 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87891.1 LOAD: AVG 0.329814 MAX 0.349175 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87891.1 LDB: =============== DONE WITH MIGRATION ================ 87891.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47756500 -153.721 -74.6123 -146.676 -74.6123 -444.911 -221.962 -146.676 -221.962 -193.734 GPRESSURE: 47756500 -153.497 113.03 -85.2695 15.5545 -414.538 -305.251 -200.18 -184.823 -224.224 PRESSAVG: 47756500 33.1098 38.2334 -14.4672 38.2334 -36.2518 -18.4666 -14.4672 -18.4666 -23.4238 GPRESSAVG: 47756500 33.4849 39.9242 -14.3176 36.9183 -35.9679 -18.1642 -14.5721 -17.8275 -24.1482 TIMING: 47756500 CPU: 87892.4, 0.00970158/step Wall: 87892.4, 0.00970158/step, 6.04597 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47756500 1895.0030 10497.2948 6843.4862 81.5118 -81351.0153 490.0747 0.0000 0.0000 24580.6155 -36963.0295 312.3737 -61543.6449 -36788.1455 309.7810 -264.1223 -264.0861 352130.1489 -8.8552 -8.8771 PRESSURE: 47757000 -301.642 -167.761 -4.30951 -167.761 -71.6285 -220.682 -4.30951 -220.682 804.245 GPRESSURE: 47757000 -307.939 -241.74 23.9716 -240.845 -9.29982 -121.305 149.887 -178.191 840.734 PRESSAVG: 47757000 53.2493 -13.6394 -23.6814 -13.6394 -8.21946 -0.110938 -23.6814 -0.110938 -17.5739 GPRESSAVG: 47757000 53.0794 -15.3389 -22.2454 -12.6515 -6.0169 1.17307 -24.4774 -2.03639 -17.2133 TIMING: 47757000 CPU: 87897.3, 0.00970228/step Wall: 87897.3, 0.00970228/step, 6.04506 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47757000 1853.0438 10336.5258 6995.7482 90.0889 -81497.1734 630.7084 0.0000 0.0000 24379.6254 -37211.4328 309.8195 -61591.0582 -37026.5342 310.4511 143.6583 174.4984 348627.0604 9.1520 9.9498 PRESSURE: 47757500 -321.671 -50.3563 272.992 -50.3563 -123.016 -222.618 272.992 -222.618 59.9949 GPRESSURE: 47757500 -367.815 59.8776 -19.8566 43.2954 -142.249 -43.9936 180.05 -93.0617 148.499 PRESSAVG: 47757500 15.8648 -50.3898 -22.0506 -50.3898 -16.7435 -42.0136 -22.0506 -42.0136 -7.04346 GPRESSAVG: 47757500 16.317 -50.9478 -21.6797 -50.5342 -18.5969 -40.9373 -20.9467 -41.9093 -4.86378 TIMING: 47757500 CPU: 87902.1, 0.0096687/step Wall: 87902.1, 0.0096687/step, 6.02279 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47757500 1903.3721 10430.2555 6828.5316 81.8992 -81758.2289 944.8997 0.0000 0.0000 24410.1757 -37159.0950 310.2077 -61569.2707 -36987.7723 309.3816 -128.2308 -120.5219 351136.7053 -2.6407 -2.3812 LDB: ============= START OF LOAD BALANCING ============== 87906.2 LDB: ============== END OF LOAD BALANCING =============== 87906.2 LDB: =============== DONE WITH MIGRATION ================ 87906.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87906.6 LDB: Largest compute 95 load 0.046722 is 14.2% of average load 0.330109 LDB: Average compute 0.012433 is 3.8% of average load 0.330109 LDB: TIME 87906.6 LOAD: AVG 0.330109 MAX 0.368595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87906.6 LOAD: AVG 0.330109 MAX 0.368595 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87906.6 LOAD: AVG 0.330109 MAX 0.349409 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87906.7 LDB: =============== DONE WITH MIGRATION ================ 87906.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47758000 -107.338 -112.126 -182.485 -112.126 -186.876 167.867 -182.485 167.867 417.578 GPRESSURE: 47758000 -114.346 -191.636 -54.1133 31.0426 -133.301 200.856 57.2788 -38.0221 412.539 PRESSAVG: 47758000 22.6505 34.1618 22.3381 34.1618 -1.35675 -47.8959 22.3381 -47.8959 8.13502 GPRESSAVG: 47758000 22.6543 34.2612 21.8103 34.9615 -0.295376 -49.6337 21.7517 -47.8243 6.57944 TIMING: 47758000 CPU: 87907, 0.00976155/step Wall: 87907, 0.00976155/step, 6.07928 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47758000 1912.4770 10332.8715 6935.4984 83.8657 -81424.5347 455.9594 0.0000 0.0000 24373.9765 -37329.8862 309.7477 -61703.8627 -37150.8307 309.9172 41.1212 54.9639 351212.3930 9.8096 9.6461 PRESSURE: 47758500 136.485 375.674 -46.516 375.674 -166.988 -184.481 -46.516 -184.481 -630.666 GPRESSURE: 47758500 71.8834 449.683 -180.406 357.757 -86.0017 -75.4719 -137.145 -194.555 -614.928 PRESSAVG: 47758500 79.266 25.6379 15.4728 25.6379 -58.2736 -24.3521 15.4728 -24.3521 -19.2412 GPRESSAVG: 47758500 81.1509 25.8199 17.1652 25.7937 -59.0748 -25.9819 13.9046 -23.9064 -19.756 TIMING: 47758500 CPU: 87911.9, 0.00978106/step Wall: 87911.9, 0.00978106/step, 6.09007 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47758500 1944.9530 10428.6827 6880.5678 95.3704 -81334.6551 514.2922 0.0000 0.0000 24255.2616 -37215.5274 308.2390 -61470.7890 -37037.7119 310.3985 -220.3896 -209.6821 350518.8833 0.5837 0.7734 PRESSURE: 47759000 -98.1566 220.593 -385.319 220.593 268.442 20.8454 -385.319 20.8454 541.42 GPRESSURE: 47759000 -35.8097 138.633 -407.807 -111.878 273.258 108.008 -345.476 11.0421 542.56 PRESSAVG: 47759000 27.7266 101.527 1.14301 101.527 -4.24049 -37.2231 1.14301 -37.2231 5.74317 GPRESSAVG: 47759000 28.1347 100.473 0.462729 101.813 -3.80191 -36.5221 -0.409406 -37.4515 5.97955 TIMING: 47759000 CPU: 87916.7, 0.00969459/step Wall: 87916.7, 0.00969459/step, 6.03488 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47759000 1892.5007 10554.8782 6876.3808 81.8669 -82031.3569 895.9234 0.0000 0.0000 24391.6417 -37338.1654 309.9722 -61729.8070 -37164.4731 309.4537 237.2351 260.0029 349883.9927 9.7431 10.1041 LDB: ============= START OF LOAD BALANCING ============== 87921.8 LDB: ============== END OF LOAD BALANCING =============== 87921.8 LDB: =============== DONE WITH MIGRATION ================ 87921.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87922.2 LDB: Largest compute 107 load 0.041375 is 12.5% of average load 0.330111 LDB: Average compute 0.012457 is 3.8% of average load 0.330111 LDB: TIME 87922.2 LOAD: AVG 0.330111 MAX 0.353816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87922.2 LOAD: AVG 0.330111 MAX 0.353816 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87922.2 LOAD: AVG 0.330111 MAX 0.349051 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87922.2 LDB: =============== DONE WITH MIGRATION ================ 87922.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47759500 180.204 -344.316 -430.875 -344.316 -216.732 74.5819 -430.875 74.5819 -5.68689 GPRESSURE: 47759500 164.091 -237.378 -332.491 -279.469 -101.531 53.2937 -269.004 149.976 -90.0649 PRESSAVG: 47759500 -63.7827 36.713 -12.4838 36.713 13.1623 19.6519 -12.4838 19.6519 15.8086 GPRESSAVG: 47759500 -64.7404 37.1549 -11.0862 37.0578 12.7913 17.3917 -13.6439 21.2191 16.514 TIMING: 47759500 CPU: 87921.6, 0.00968769/step Wall: 87921.6, 0.00968769/step, 6.02924 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47759500 1892.0062 10535.6037 6917.3804 91.7860 -81527.2667 654.8134 0.0000 0.0000 24316.6644 -37119.0126 309.0193 -61435.6770 -36944.1938 310.3297 -14.0718 -9.1685 349759.0011 -11.6039 -11.8117 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 179.532 -43.0771 74.0468 -43.0771 -194.907 -157.069 74.0468 -157.069 281.895 GPRESSURE: 47760000 155.82 -10.6646 95.7468 92.0037 27.0473 -299.075 59.3017 -146.938 132.034 PRESSAVG: 47760000 36.6273 35.5778 29.6566 35.5778 -14.3914 -3.62131 29.6566 -3.62131 -18.0036 GPRESSAVG: 47760000 37.0946 34.0434 30.6249 36.1653 -15.7147 -2.39135 30.1579 -2.92818 -19.5602 TIMING: 47760000 CPU: 87926.4, 0.00968423/step Wall: 87926.4, 0.00968423/step, 6.02574 hours remaining, 3952.136719 MB of memory 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 1907.4054 10585.9962 6935.2544 91.8891 -81774.1023 842.3640 0.0000 0.0000 24262.7841 -37148.4092 308.3346 -61411.1933 -36970.1062 310.4295 88.8401 104.9672 349954.9288 1.4108 0.6066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47760000 PRESSURE: 47760500 -821.097 353.254 -96.3586 353.254 127.403 515.32 -96.3586 515.32 72.573 GPRESSURE: 47760500 -724.025 407.559 -113.618 235.643 112.857 589.651 -175.703 382.626 143.916 PRESSAVG: 47760500 -36.4921 47.4255 -1.33851 47.4255 -26.8433 30.5127 -1.33851 30.5127 -5.24696 GPRESSAVG: 47760500 -38.4307 47.2447 -0.445172 49.4125 -24.2315 30.2402 -1.76821 29.2714 -5.55712 TIMING: 47760500 CPU: 87931.3, 0.00970657/step Wall: 87931.3, 0.00970658/step, 6.0383 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47760500 1953.4422 10477.0220 6854.3696 93.9604 -81491.2231 578.4786 0.0000 0.0000 24455.3664 -37078.5839 310.7820 -61533.9503 -36903.8025 310.2548 -207.0403 -155.7507 351292.4662 -22.8608 -22.7398 LDB: ============= START OF LOAD BALANCING ============== 87937.3 LDB: ============== END OF LOAD BALANCING =============== 87937.3 LDB: =============== DONE WITH MIGRATION ================ 87937.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87937.7 LDB: Largest compute 107 load 0.044471 is 13.4% of average load 0.331157 LDB: Average compute 0.012480 is 3.8% of average load 0.331157 LDB: TIME 87937.7 LOAD: AVG 0.331157 MAX 0.357119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87937.7 LOAD: AVG 0.331157 MAX 0.357119 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87937.7 LOAD: AVG 0.331157 MAX 0.350821 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87937.7 LDB: =============== DONE WITH MIGRATION ================ 87937.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47761000 -447.725 -168.689 284.941 -168.689 -65.6365 -68.0249 284.941 -68.0249 -185.651 GPRESSURE: 47761000 -375.209 -53.8164 277.044 -128.108 -101.519 -45.42 156.004 -143.473 -186.813 PRESSAVG: 47761000 -79.2576 57.9777 -27.5599 57.9777 70.1223 -40.398 -27.5599 -40.398 4.68316 GPRESSAVG: 47761000 -79.8554 57.8039 -28.2864 58.8796 69.0987 -43.3789 -26.1298 -38.1153 5.58305 TIMING: 47761000 CPU: 87936.1, 0.00973477/step Wall: 87936.1, 0.00973477/step, 6.05449 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47761000 1928.2621 10447.0109 6843.7990 83.8099 -81308.0237 485.5917 0.0000 0.0000 24381.7330 -37137.8172 309.8462 -61519.5501 -36963.3666 309.8177 -233.0040 -221.1801 350854.8326 -1.4841 -1.7245 PRESSURE: 47761500 126.025 724.646 -105.376 724.646 -528.716 22.4663 -105.376 22.4663 -249.826 GPRESSURE: 47761500 31.6009 463.606 -19.5389 803.239 -464.208 135.192 -44.832 -28.0697 -151.973 PRESSAVG: 47761500 -12.1232 52.5594 -8.51034 52.5594 0.522205 -21.4676 -8.51034 -21.4676 -33.9092 GPRESSAVG: 47761500 -12.4867 53.3947 -6.78145 52.9067 -0.994631 -20.4256 -9.60365 -21.405 -34.5987 TIMING: 47761500 CPU: 87941, 0.00974916/step Wall: 87941, 0.00974917/step, 6.06209 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47761500 1946.0169 10512.6649 6841.4750 81.9634 -81312.4237 482.2384 0.0000 0.0000 24555.1029 -36892.9622 312.0494 -61448.0651 -36715.3237 310.9767 -217.5057 -194.8597 351804.2496 -15.1700 -16.0267 PRESSURE: 47762000 -119.803 -65.3157 -48.5391 -65.3157 -287.179 -178.109 -48.5391 -178.109 548.317 GPRESSURE: 47762000 -130.132 -103.313 43.9738 -168.845 -273.565 -69.9358 28.3308 -64.7551 517.867 PRESSAVG: 47762000 -7.74888 60.0354 -26.4798 60.0354 41.6162 49.4248 -26.4798 49.4248 -11.8713 GPRESSAVG: 47762000 -8.09826 59.1408 -26.1536 59.4524 41.3065 50.4226 -26.2735 47.4041 -10.6149 TIMING: 47762000 CPU: 87945.9, 0.00970643/step Wall: 87945.9, 0.00970643/step, 6.03417 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47762000 1887.8840 10561.1418 6913.3770 88.4834 -81064.8250 469.5413 0.0000 0.0000 24449.0834 -36695.3141 310.7021 -61144.3975 -36520.9128 312.1023 47.1117 38.0566 351565.7562 7.3320 7.5311 PRESSURE: 47762500 9.69765 208.422 58.2718 208.422 -124.772 154.031 58.2718 154.031 -208.574 GPRESSURE: 47762500 85.5653 53.3268 -101.921 102.197 -140.192 164.091 192.588 101.284 -280.564 PRESSAVG: 47762500 -14.3567 31.006 -12.4182 31.006 3.7532 -19.6505 -12.4182 -19.6505 7.20013 GPRESSAVG: 47762500 -14.8198 27.8959 -14.6139 30.5108 5.03821 -21.6263 -14.4568 -17.6181 5.10426 TIMING: 47762500 CPU: 87950.7, 0.00969086/step Wall: 87950.7, 0.00969086/step, 6.02314 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47762500 1933.7342 10530.2734 6857.1466 91.8073 -81290.6077 800.0204 0.0000 0.0000 24515.4929 -36562.1330 311.5461 -61077.6258 -36385.4396 312.9854 -107.8829 -111.7300 351216.7409 -1.1345 -1.5591 LDB: ============= START OF LOAD BALANCING ============== 87952.9 LDB: ============== END OF LOAD BALANCING =============== 87952.9 LDB: =============== DONE WITH MIGRATION ================ 87952.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87953.3 LDB: Largest compute 95 load 0.042963 is 13.1% of average load 0.327426 LDB: Average compute 0.012411 is 3.8% of average load 0.327426 LDB: TIME 87953.3 LOAD: AVG 0.327426 MAX 0.353912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87953.3 LOAD: AVG 0.327426 MAX 0.353912 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87953.3 LOAD: AVG 0.327426 MAX 0.346698 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87953.3 LDB: =============== DONE WITH MIGRATION ================ 87953.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47763000 -453.402 -110.52 337.738 -110.52 -537.265 304.303 337.738 304.303 -94.5992 GPRESSURE: 47763000 -350.353 71.2002 243.013 0.309049 -466.055 155.061 141.662 551.298 -183.824 PRESSAVG: 47763000 -30.049 6.93119 28.1108 6.93119 42.9628 -10.2177 28.1108 -10.2177 0.225053 GPRESSAVG: 47763000 -27.8052 8.01719 27.867 5.17808 40.4275 -8.45074 28.376 -7.35152 -0.310736 TIMING: 47763000 CPU: 87955.6, 0.00968996/step Wall: 87955.6, 0.00968996/step, 6.02123 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47763000 1884.4455 10456.4899 6871.8101 84.2700 -81363.1233 534.0746 0.0000 0.0000 24566.4076 -36965.6256 312.1931 -61532.0332 -36781.3709 310.8868 -361.7555 -333.4106 350711.7250 4.3796 4.1038 PRESSURE: 47763500 324.018 -53.7917 469.76 -53.7917 446.248 -277.856 469.76 -277.856 -52.6696 GPRESSURE: 47763500 356.676 -182.299 625.838 -28.3068 537.3 -247.389 501.36 -301.903 -55.5319 PRESSAVG: 47763500 -22.7394 29.4077 24.4994 29.4077 54.0276 17.5568 24.4994 17.5568 33.5485 GPRESSAVG: 47763500 -23.4864 28.4226 25.0165 30.6953 54.492 19.2321 24.3087 14.7391 34.0376 TIMING: 47763500 CPU: 87960.4, 0.00970066/step Wall: 87960.4, 0.00970066/step, 6.02654 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47763500 1922.2473 10410.1267 6956.8664 87.8871 -81519.0367 543.8181 0.0000 0.0000 24489.7566 -37108.3344 311.2190 -61598.0910 -36925.8596 309.8059 239.1989 279.4814 347942.3972 21.6122 21.6811 PRESSURE: 47764000 318.479 32.3818 -621.53 32.3818 16.4204 -47.8147 -621.53 -47.8147 45.8652 GPRESSURE: 47764000 295.094 44.7041 -518.845 -101.746 88.4641 12.9407 -494.53 -222.632 110.389 PRESSAVG: 47764000 74.8261 18.4607 30.1502 18.4607 -70.4201 -23.4434 30.1502 -23.4434 -11.3063 GPRESSAVG: 47764000 73.9068 20.199 30.1705 19.1494 -72.615 -22.5651 30.791 -23.1399 -10.5863 TIMING: 47764000 CPU: 87965.3, 0.00969441/step Wall: 87965.3, 0.00969442/step, 6.02131 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47764000 1924.5669 10342.2335 6900.0424 77.8532 -81439.0613 679.3463 0.0000 0.0000 24548.0993 -36966.9196 311.9604 -61515.0190 -36791.7611 310.3768 126.9217 164.6491 349246.5814 -2.3001 -3.0982 LDB: ============= START OF LOAD BALANCING ============== 87968.4 LDB: ============== END OF LOAD BALANCING =============== 87968.4 LDB: =============== DONE WITH MIGRATION ================ 87968.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87968.8 LDB: Largest compute 98 load 0.045253 is 13.7% of average load 0.330332 LDB: Average compute 0.012486 is 3.8% of average load 0.330332 LDB: TIME 87968.8 LOAD: AVG 0.330332 MAX 0.354197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87968.8 LOAD: AVG 0.330332 MAX 0.354197 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87968.8 LOAD: AVG 0.330332 MAX 0.349995 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87968.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87968.8 PRESSURE: 47764500 -154.031 -72.4769 -120.841 -72.4769 -54.2776 -4.62952 -120.841 -4.62952 113.144 GPRESSURE: 47764500 -135.057 10.4976 36.4721 -98.6584 150.969 82.9789 -123.722 -23.7306 -42.6775 PRESSAVG: 47764500 87.2171 25.6873 6.55324 25.6873 -63.5926 -59.1505 6.55324 -59.1505 27.979 GPRESSAVG: 47764500 87.003 25.3782 5.96092 24.1439 -61.524 -59.2823 6.8113 -59.956 25.7791 TIMING: 47764500 CPU: 87970.1, 0.00975655/step Wall: 87970.1, 0.00975655/step, 6.05854 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47764500 1906.8850 10410.3181 6843.3313 94.6591 -81325.1305 468.1408 0.0000 0.0000 24388.3480 -37213.4483 309.9303 -61601.7962 -37033.3386 311.0954 -31.7214 -8.9220 349052.5910 17.2012 17.0860 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 -278.991 -146.059 -33.3102 -146.059 463.942 112.008 -33.3102 112.008 -120.273 GPRESSURE: 47765000 -261.527 24.9943 -212.73 20.197 480.262 76.8016 -30.5117 7.20381 -62.2074 PRESSAVG: 47765000 50.5351 71.1484 -10.6061 71.1484 -40.5681 6.29543 -10.6061 6.29543 -26.9601 GPRESSAVG: 47765000 50.0811 73.1161 -11.7937 69.975 -41.4384 4.03844 -10.0287 3.94032 -26.2274 TIMING: 47765000 CPU: 87975, 0.00983107/step Wall: 87975, 0.00983107/step, 6.10345 hours remaining, 3952.136719 MB of memory 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 1856.9762 10458.3136 6911.4589 87.0983 -81321.1739 599.5935 0.0000 0.0000 24332.9556 -37074.7777 309.2264 -61407.7333 -36898.8179 309.4809 21.5594 52.1759 350708.0806 -5.6644 -5.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47765000 PRESSURE: 47765500 950.21 30.1369 -139.439 30.1369 4.46332 208.166 -139.439 208.166 336.734 GPRESSURE: 47765500 892.665 -38.6464 -170.391 124.495 122.85 223.849 -139.485 -126.131 341.218 PRESSAVG: 47765500 -30.4389 14.2416 18.8183 14.2416 5.5702 11.2035 18.8183 11.2035 0.519082 GPRESSAVG: 47765500 -29.4386 12.5107 18.0899 15.9259 6.83052 10.285 20.3864 12.2809 1.13673 TIMING: 47765500 CPU: 87979.9, 0.00969454/step Wall: 87979.9, 0.00969454/step, 6.01734 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47765500 1918.7256 10298.5459 6836.4318 88.4418 -81692.4098 852.1473 0.0000 0.0000 24436.8262 -37261.2912 310.5464 -61698.1174 -37088.0350 310.4721 430.4692 452.2443 349473.0069 -8.1165 -7.1571 LDB: ============= START OF LOAD BALANCING ============== 87984 LDB: ============== END OF LOAD BALANCING =============== 87984 LDB: =============== DONE WITH MIGRATION ================ 87984 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87984.4 LDB: Largest compute 2620 load 0.043087 is 13.0% of average load 0.330757 LDB: Average compute 0.012470 is 3.8% of average load 0.330757 LDB: TIME 87984.4 LOAD: AVG 0.330757 MAX 0.355039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87984.4 LOAD: AVG 0.330757 MAX 0.355039 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87984.4 LOAD: AVG 0.330757 MAX 0.350305 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87984.4 LDB: =============== DONE WITH MIGRATION ================ 87984.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47766000 329.939 260.278 -262.007 260.278 -17.6075 -277.522 -262.007 -277.522 309.457 GPRESSURE: 47766000 328.333 228.639 -151.238 76.6326 45.6594 -231.476 -166.678 -458.555 319.704 PRESSAVG: 47766000 67.7011 18.4149 -5.03034 18.4149 -6.95454 -22.4307 -5.03034 -22.4307 8.77138 GPRESSAVG: 47766000 70.1974 19.1582 -1.73108 16.3983 -6.8016 -22.0959 -6.12204 -21.3897 9.14093 TIMING: 47766000 CPU: 87984.8, 0.00971998/step Wall: 87984.8, 0.00971998/step, 6.03179 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47766000 1889.0257 10347.3763 6859.7810 83.3932 -81325.4121 601.1641 0.0000 0.0000 24271.7240 -37272.9478 308.4482 -61544.6718 -37091.0960 309.5930 207.2628 231.2324 351362.9393 23.1726 24.1789 PRESSURE: 47766500 564.801 -202.786 -72.6303 -202.786 -62.3801 -295.39 -72.6303 -295.39 -204.653 GPRESSURE: 47766500 655.219 -115.596 -92.6776 -99.6806 -37.1309 -304.218 73.1708 -188.667 -194.795 PRESSAVG: 47766500 25.4168 4.14596 -48.1688 4.14596 -9.81482 -23.3941 -48.1688 -23.3941 -10.1886 GPRESSAVG: 47766500 25.8449 6.34871 -49.9564 5.07417 -7.8617 -22.2487 -49.315 -21.8821 -9.46975 TIMING: 47766500 CPU: 87989.6, 0.00969916/step Wall: 87989.6, 0.00969916/step, 6.01752 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47766500 1854.4109 10309.5204 6843.3880 92.7791 -81467.2877 466.6016 0.0000 0.0000 24259.6517 -37640.9361 308.2948 -61900.5877 -37460.9746 308.8143 99.2561 141.0976 350358.1025 1.8045 2.8378 PRESSURE: 47767000 686.265 -63.3018 -294.881 -63.3018 426.14 97.3482 -294.881 97.3482 -322.936 GPRESSURE: 47767000 504.107 78.7762 -246.396 -6.54122 503.865 115.612 -232.23 134.638 -185.03 PRESSAVG: 47767000 31.2805 6.37641 -82.3587 6.37641 -7.74543 39.2137 -82.3587 39.2137 3.50918 GPRESSAVG: 47767000 29.6429 6.66002 -82.2427 7.25656 -8.15561 37.6229 -82.1208 40.8571 3.60367 TIMING: 47767000 CPU: 87994.4, 0.00965756/step Wall: 87994.4, 0.00965756/step, 5.99037 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47767000 1878.4833 10438.5754 6805.6817 98.4478 -81791.8729 783.0748 0.0000 0.0000 24440.3882 -37347.2217 310.5916 -61787.6099 -37168.2227 309.0892 263.1565 274.3143 350821.5710 9.0147 8.3637 LDB: ============= START OF LOAD BALANCING ============== 87999.5 LDB: ============== END OF LOAD BALANCING =============== 87999.5 LDB: =============== DONE WITH MIGRATION ================ 87999.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 87999.9 LDB: Largest compute 2465 load 0.043731 is 13.3% of average load 0.329387 LDB: Average compute 0.012478 is 3.8% of average load 0.329387 LDB: TIME 87999.9 LOAD: AVG 0.329387 MAX 0.356625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 87999.9 LOAD: AVG 0.329387 MAX 0.356625 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 87999.9 LOAD: AVG 0.329387 MAX 0.348155 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 87999.9 LDB: =============== DONE WITH MIGRATION ================ 87999.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47767500 -119.254 149.897 -126.705 149.897 57.3627 -188.293 -126.705 -188.293 -13.5726 GPRESSURE: 47767500 -85.8771 77.6222 -198.016 -22.8508 43.4862 -209.538 -24.7197 -172.931 39.2824 PRESSAVG: 47767500 38.7992 -33.7839 -9.67107 -33.7839 -42.1741 -2.9574 -9.67107 -2.9574 -7.14306 GPRESSAVG: 47767500 37.8405 -33.7914 -12.0523 -31.9526 -43.2911 -2.78141 -8.54365 -0.881899 -8.49894 TIMING: 47767500 CPU: 87999.3, 0.00969688/step Wall: 87999.3, 0.00969688/step, 6.01341 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47767500 1902.2210 10420.8958 6867.2101 88.2478 -81590.6031 536.2683 0.0000 0.0000 24133.0491 -37642.7110 306.6859 -61775.7602 -37475.9476 309.0935 -25.1547 -1.0362 349323.2938 -3.5060 -4.6498 PRESSURE: 47768000 166.154 -297.201 87.4957 -297.201 512.903 -111.128 87.4957 -111.128 474.155 GPRESSURE: 47768000 172.736 -211.521 91.1923 -368.184 490.262 28.709 158.745 -2.17064 578.774 PRESSAVG: 47768000 45.4827 9.61148 -52.244 9.61148 -61.3489 -12.1364 -52.244 -12.1364 35.5855 GPRESSAVG: 47768000 45.3978 8.37648 -50.7159 10.9808 -60.7208 -12.0143 -54.3695 -12.1982 34.9925 TIMING: 47768000 CPU: 88004.1, 0.00971924/step Wall: 88004.1, 0.00971924/step, 6.02593 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47768000 1919.4878 10322.9479 6878.1480 82.0751 -81933.0397 742.3126 0.0000 0.0000 24297.8031 -37690.2651 308.7796 -61988.0683 -37514.7675 308.0031 384.4039 413.9242 350061.1779 6.5731 6.5565 PRESSURE: 47768500 -250.586 -137.409 62.5651 -137.409 -42.4223 -394.213 62.5651 -394.213 433.774 GPRESSURE: 47768500 -167.923 8.54502 76.1465 -32.9027 -54.7134 -248.73 111.92 -538.032 430.562 PRESSAVG: 47768500 121.04 -5.70791 6.46816 -5.70791 -66.9857 -59.7216 6.46816 -59.7216 10.614 GPRESSAVG: 47768500 120.723 -6.65908 7.19788 -6.724 -67.3948 -60.7938 5.30207 -59.6725 11.8455 TIMING: 47768500 CPU: 88009, 0.00969755/step Wall: 88009, 0.00969755/step, 6.01114 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47768500 1876.1067 10368.2191 6861.6084 90.8089 -81525.7999 566.4316 0.0000 0.0000 24500.4080 -37262.2172 311.3544 -61762.6252 -37087.1966 308.5854 46.9218 69.3086 350441.8979 21.5563 21.7247 LDB: ============= START OF LOAD BALANCING ============== 88015.1 LDB: ============== END OF LOAD BALANCING =============== 88015.1 LDB: =============== DONE WITH MIGRATION ================ 88015.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88015.5 LDB: Largest compute 95 load 0.043964 is 13.4% of average load 0.328130 LDB: Average compute 0.012405 is 3.8% of average load 0.328130 LDB: TIME 88015.5 LOAD: AVG 0.32813 MAX 0.347664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88015.5 LOAD: AVG 0.32813 MAX 0.347664 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88015.5 LOAD: AVG 0.32813 MAX 0.347664 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88015.5 LDB: =============== DONE WITH MIGRATION ================ 88015.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47769000 -157.411 -55.1134 17.6468 -55.1134 85.9098 486.355 17.6468 486.355 195.155 GPRESSURE: 47769000 -142.482 -121.379 -34.1689 -90.7396 206.043 377.267 -34.454 413.631 73.1895 PRESSAVG: 47769000 6.61331 -11.1367 4.45119 -11.1367 -35.2699 -49.4795 4.45119 -49.4795 -20.5072 GPRESSAVG: 47769000 5.3554 -9.9895 5.55654 -12.3519 -36.1814 -46.6828 6.68647 -49.1361 -19.6095 TIMING: 47769000 CPU: 88013.9, 0.00976714/step Wall: 88013.9, 0.00976714/step, 6.05291 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47769000 1911.1728 10451.9330 6882.9017 87.9246 -81328.0019 611.5412 0.0000 0.0000 24410.1134 -36972.4151 310.2069 -61382.5285 -36782.6172 310.0921 41.2179 45.5835 351080.2805 -16.3879 -16.8118 PRESSURE: 47769500 -200.818 91.5904 -35.3312 91.5904 -303.047 136.414 -35.3312 136.414 345.686 GPRESSURE: 47769500 -85.8521 -12.9836 -192.233 199.559 -350.622 236.992 119.991 127.648 315.611 PRESSAVG: 47769500 51.7033 26.1271 -16.5043 26.1271 -7.86492 3.89512 -16.5043 3.89512 44.9322 GPRESSAVG: 47769500 52.1297 26.2013 -17.3503 27.4649 -9.96723 5.66846 -16.0686 3.35662 44.2432 TIMING: 47769500 CPU: 88018.7, 0.00966658/step Wall: 88018.7, 0.00966658/step, 5.98925 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47769500 1961.3599 10477.1854 6887.5912 97.4090 -81179.4924 422.6758 0.0000 0.0000 24592.9937 -36740.2774 312.5310 -61333.2711 -36565.0371 310.9689 -52.7264 -40.2877 350544.3124 29.5902 28.8019 WRITING COORDINATES TO DCD FILE AT STEP 47770000 WRITING COORDINATES TO RESTART FILE AT STEP 47770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47770000 175.874 -83.0474 445.081 -83.0474 -25.3818 -128.092 445.081 -128.092 98.8423 GPRESSURE: 47770000 164.829 -92.4408 438.768 118.663 81.5101 -16.1806 297.157 -82.1739 99.9025 PRESSAVG: 47770000 -37.9137 -9.66759 6.98764 -9.66759 39.9408 19.41 6.98764 19.41 -11.6633 GPRESSAVG: 47770000 -39.9034 -9.72564 5.60107 -6.98841 40.8341 18.5386 7.98981 16.5851 -12.3318 TIMING: 47770000 CPU: 88023.5, 0.00961815/step Wall: 88023.5, 0.00961815/step, 5.95791 hours remaining, 3952.136719 MB of memory 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 1910.6122 10658.2575 6831.9968 86.1843 -81150.5960 617.0712 0.0000 0.0000 24503.6884 -36542.7855 311.3961 -61046.4739 -36356.3054 311.8613 83.1115 115.4139 351425.7287 -3.2121 -3.8004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47770000 WRITING VELOCITIES TO RESTART FILE AT STEP 47770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47770500 545.651 -511.645 -216.884 -511.645 303.782 -291.772 -216.884 -291.772 -139.974 GPRESSURE: 47770500 531.618 -399.484 -3.97822 -528.702 230.591 -173.97 -391.524 -108.039 2.86501 PRESSAVG: 47770500 -74.0042 -0.35471 40.5047 -0.35471 68.4591 -16.2925 40.5047 -16.2925 16.1248 GPRESSAVG: 47770500 -72.9427 -2.00392 40.8089 2.47474 67.3112 -17.1275 38.4191 -16.1041 17.7673 TIMING: 47770500 CPU: 88028.4, 0.00966738/step Wall: 88028.4, 0.00966738/step, 5.98706 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47770500 1890.6551 10493.2017 6876.4680 107.2568 -81453.8272 650.4372 0.0000 0.0000 24493.2847 -36942.5237 311.2638 -61435.8085 -36768.2801 313.0525 236.4862 255.0248 349895.2240 3.5266 4.0452 LDB: ============= START OF LOAD BALANCING ============== 88030.5 LDB: ============== END OF LOAD BALANCING =============== 88030.5 LDB: =============== DONE WITH MIGRATION ================ 88030.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88030.9 LDB: Largest compute 95 load 0.042826 is 13.0% of average load 0.330183 LDB: Average compute 0.012473 is 3.8% of average load 0.330183 LDB: TIME 88030.9 LOAD: AVG 0.330183 MAX 0.353927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88030.9 LOAD: AVG 0.330183 MAX 0.353927 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88030.9 LOAD: AVG 0.330183 MAX 0.349231 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88030.9 LDB: =============== DONE WITH MIGRATION ================ 88030.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47771000 15.9442 244.909 -413.307 244.909 731.589 -168.769 -413.307 -168.769 75.3223 GPRESSURE: 47771000 55.871 103.564 -390.506 93.7202 715.212 -185.793 -367.067 55.6393 160.217 PRESSAVG: 47771000 -39.9701 -23.8413 22.5856 -23.8413 44.4385 11.0812 22.5856 11.0812 4.77382 GPRESSAVG: 47771000 -40.6892 -22.6916 22.5994 -25.1482 45.8244 10.4462 21.6134 8.35767 4.68991 TIMING: 47771000 CPU: 88033.2, 0.0097062/step Wall: 88033.2, 0.0097062/step, 6.00976 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47771000 1886.5220 10336.8663 6882.7755 83.3063 -81563.8510 791.6596 0.0000 0.0000 24359.6062 -37223.1151 309.5650 -61582.7213 -37038.6155 310.1311 274.2852 310.4332 350633.3283 3.0807 3.2750 PRESSURE: 47771500 -625.312 -145.662 -35.7069 -145.662 -640.32 -302.877 -35.7069 -302.877 -356.447 GPRESSURE: 47771500 -619.917 -136.156 -30.2818 -214.14 -674.601 -300.57 -12.3939 -345.175 -272.884 PRESSAVG: 47771500 -21.6894 26.8996 -45.6692 26.8996 21.7861 12.3865 -45.6692 12.3865 -30.6643 GPRESSAVG: 47771500 -20.9592 27.4747 -44.2048 25.2145 20.8553 11.7232 -45.3459 13.4661 -31.6463 TIMING: 47771500 CPU: 88038, 0.00966253/step Wall: 88038, 0.00966253/step, 5.98137 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47771500 1932.9180 10440.5559 6918.9232 85.9810 -81127.7730 310.9943 0.0000 0.0000 24146.3149 -37292.0856 306.8545 -61438.4005 -37111.4952 308.9890 -540.6930 -522.4674 349226.3551 -10.1892 -10.5834 PRESSURE: 47772000 -190.99 135.129 93.7083 135.129 -431.226 293.609 93.7083 293.609 -181.762 GPRESSURE: 47772000 -86.5249 82.9007 47.8363 202.527 -331.5 470.01 -106.213 411.102 -329.657 PRESSAVG: 47772000 -65.8784 -20.6111 -0.102627 -20.6111 71.0609 -41.4023 -0.102627 -41.4023 45.8694 GPRESSAVG: 47772000 -65.2643 -22.5067 -1.54753 -19.3717 70.1231 -39.7829 0.397786 -43.5888 46.4928 TIMING: 47772000 CPU: 88042.9, 0.00971937/step Wall: 88042.9, 0.00971937/step, 6.01521 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47772000 1931.7887 10400.8907 6840.8257 93.5499 -81339.1104 545.6548 0.0000 0.0000 24371.4047 -37154.9959 309.7150 -61526.4006 -36983.8109 309.6763 -267.9929 -249.2272 350625.8998 17.0173 17.1172 LDB: ============= START OF LOAD BALANCING ============== 88046.1 LDB: ============== END OF LOAD BALANCING =============== 88046.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88046.1 LDB: ============= START OF LOAD BALANCING ============== 88046.4 LDB: Largest compute 2548 load 0.043947 is 13.3% of average load 0.330790 LDB: Average compute 0.012454 is 3.8% of average load 0.330790 LDB: TIME 88046.4 LOAD: AVG 0.33079 MAX 0.355176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88046.4 LOAD: AVG 0.33079 MAX 0.355176 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88046.5 LOAD: AVG 0.33079 MAX 0.349124 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88046.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88046.5 PRESSURE: 47772500 346.356 -327.085 125.029 -327.085 -260.074 75.1741 125.029 75.1741 -320.173 GPRESSURE: 47772500 128.175 -411.816 173.825 -334.984 -30.1993 189.139 -0.196329 -34.9359 -347.98 PRESSAVG: 47772500 -12.7797 55.9936 -7.04258 55.9936 63.8166 76.7238 -7.04258 76.7238 -39.7534 GPRESSAVG: 47772500 -13.6944 56.8842 -4.52589 54.695 63.4312 76.1593 -6.84372 77.1635 -38.2922 TIMING: 47772500 CPU: 88047.8, 0.00971562/step Wall: 88047.8, 0.00971562/step, 6.01154 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47772500 1908.9849 10448.8954 6892.6881 97.9626 -81623.8999 630.7586 0.0000 0.0000 24375.0655 -37269.5448 309.7615 -61644.6103 -37083.8679 310.2496 -77.9638 -83.3347 350274.9864 3.7612 3.8149 PRESSURE: 47773000 129.705 -167.219 -437.576 -167.219 385.948 281.793 -437.576 281.793 -314.165 GPRESSURE: 47773000 101.48 -111.746 -423.823 -199.899 299.005 123.517 -459.877 217.48 -115.766 PRESSAVG: 47773000 -54.888 -1.76575 -17.0109 -1.76575 39.4842 -41.9116 -17.0109 -41.9116 -13.9554 GPRESSAVG: 47773000 -55.0278 -2.33825 -17.0005 -0.219459 40.6273 -41.9584 -18.6133 -41.0802 -13.91 TIMING: 47773000 CPU: 88052.6, 0.0097214/step Wall: 88052.6, 0.0097214/step, 6.01376 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47773000 1885.5235 10391.7368 6852.5178 87.3902 -81632.5247 824.5147 0.0000 0.0000 24366.7694 -37224.0723 309.6561 -61590.8417 -37056.6745 309.0400 67.1625 94.9065 349067.7840 -9.7864 -9.4369 PRESSURE: 47773500 -550.843 -42.6012 27.4863 -42.6012 -66.5605 31.4657 27.4863 31.4657 -197.632 GPRESSURE: 47773500 -388.903 6.19266 -66.7697 -89.106 -127.805 51.439 19.257 65.2315 -290.658 PRESSAVG: 47773500 -44.4723 -5.51018 -27.4466 -5.51018 39.7736 9.45177 -27.4466 9.45177 3.95031 GPRESSAVG: 47773500 -42.2348 -5.0033 -29.8362 -6.34341 39.2434 9.99599 -28.8533 8.5165 4.24458 TIMING: 47773500 CPU: 88057.5, 0.00978182/step Wall: 88057.5, 0.00978182/step, 6.04979 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47773500 1823.4639 10521.0233 6884.2997 102.6107 -81256.5594 466.8520 0.0000 0.0000 24391.9509 -37066.3589 309.9761 -61458.3098 -36891.3355 310.1965 -271.6784 -269.1221 351218.1900 -0.2495 0.4177 LDB: ============= START OF LOAD BALANCING ============== 88061.6 LDB: ============== END OF LOAD BALANCING =============== 88061.6 LDB: =============== DONE WITH MIGRATION ================ 88061.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88062 LDB: Largest compute 2548 load 0.045433 is 13.8% of average load 0.329941 LDB: Average compute 0.012466 is 3.8% of average load 0.329941 LDB: TIME 88062 LOAD: AVG 0.329941 MAX 0.354712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88062 LOAD: AVG 0.329941 MAX 0.354712 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88062 LOAD: AVG 0.329941 MAX 0.348597 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88062 LDB: =============== DONE WITH MIGRATION ================ 88062 Info: useSync: 1 useProxySync: 0 PRESSURE: 47774000 303.339 140.515 -172.136 140.515 -174.061 119.902 -172.136 119.902 142.555 GPRESSURE: 47774000 235.151 152.587 -8.48452 163.779 -165.746 81.4359 -263.756 179.222 291.399 PRESSAVG: 47774000 -13.3066 6.3552 -25.0094 6.3552 57.8032 -9.86582 -25.0094 -9.86582 -12.4951 GPRESSAVG: 47774000 -13.1605 7.36746 -23.9372 5.71667 58.826 -9.1242 -23.7864 -10.6291 -12.6851 TIMING: 47774000 CPU: 88062.4, 0.00979251/step Wall: 88062.4, 0.00979251/step, 6.05503 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47774000 1917.4051 10413.9620 6877.6815 94.0678 -81860.7763 709.3760 0.0000 0.0000 24451.2269 -37397.0571 310.7294 -61848.2840 -37218.5588 310.6678 90.6110 120.2680 349683.3158 10.6672 10.9935 PRESSURE: 47774500 115.912 7.73082 211.502 7.73082 216.693 9.76997 211.502 9.76997 267.203 GPRESSURE: 47774500 116.325 118.272 383.401 30.7891 248.236 84.3393 117.786 -51.6853 243.107 PRESSAVG: 47774500 -41.2338 7.55232 -34.8132 7.55232 0.970356 76.5463 -34.8132 76.5463 5.83098 GPRESSAVG: 47774500 -40.349 9.74773 -34.2481 7.158 -0.856876 75.8016 -37.0647 78.2794 5.41619 TIMING: 47774500 CPU: 88067.2, 0.00964647/step Wall: 88067.2, 0.00964647/step, 5.96339 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47774500 1917.9377 10556.5918 6870.1072 97.1005 -81776.1691 725.7496 0.0000 0.0000 24396.9643 -37211.7182 310.0398 -61608.6824 -37042.6486 309.7214 199.9357 202.5558 349068.7648 -11.4775 -11.9299 PRESSURE: 47775000 403.083 174.084 -264.059 174.084 188.169 149.136 -264.059 149.136 440.17 GPRESSURE: 47775000 169.842 175.12 -101.524 6.50502 335.347 64.6451 -258.812 200.542 549.156 PRESSAVG: 47775000 40.1429 -51.3359 -66.4524 -51.3359 11.1 27.8454 -66.4524 27.8454 37.4205 GPRESSAVG: 47775000 39.9415 -52.4661 -69.7751 -51.203 11.5103 26.3502 -66.4277 27.5678 37.5659 TIMING: 47775000 CPU: 88072, 0.00962113/step Wall: 88072, 0.00962114/step, 5.9464 hours remaining, 3952.136719 MB of memory 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 1871.6505 10573.7263 6873.9072 104.2933 -81661.0252 713.2765 0.0000 0.0000 24345.1378 -37179.0337 309.3812 -61524.1714 -37002.4031 310.1598 343.8073 351.4481 350244.3287 29.5544 29.6725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47775000 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 LDB: ============= START OF LOAD BALANCING ============== 88077.1 LDB: ============== END OF LOAD BALANCING =============== 88077.1 LDB: =============== DONE WITH MIGRATION ================ 88077.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88077.5 LDB: Largest compute 2465 load 0.045622 is 13.8% of average load 0.330012 LDB: Average compute 0.012414 is 3.8% of average load 0.330012 LDB: TIME 88077.5 LOAD: AVG 0.330012 MAX 0.3571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88077.5 LOAD: AVG 0.330012 MAX 0.3571 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88077.5 LOAD: AVG 0.330012 MAX 0.349653 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88077.5 LDB: =============== DONE WITH MIGRATION ================ 88077.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47775500 -392.346 53.0302 -291.661 53.0302 -262.24 -37.5166 -291.661 -37.5166 218.713 GPRESSURE: 47775500 -376.182 23.2102 -212.578 -5.20817 -308.751 -97.7425 -211.868 156.47 280.297 PRESSAVG: 47775500 -21.214 -47.4247 4.80407 -47.4247 54.5979 30.1438 4.80407 30.1438 -3.71274 GPRESSAVG: 47775500 -21.5547 -46.5442 5.24637 -49.4149 52.7056 29.9471 6.69982 30.0629 -3.31689 TIMING: 47775500 CPU: 88076.9, 0.00972437/step Wall: 88076.9, 0.00972437/step, 6.00885 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47775500 1976.3510 10503.7415 6854.2421 80.5551 -81743.2428 691.3109 0.0000 0.0000 24370.6528 -37266.3895 309.7054 -61637.0423 -37090.0465 309.8389 -145.2914 -134.8785 349823.2310 9.8904 9.2780 PRESSURE: 47776000 90.0299 445.652 -262.656 445.652 126.157 132.093 -262.656 132.093 485.442 GPRESSURE: 47776000 120.226 374.018 -197.296 366.943 156.488 153.276 -99.9921 -18.951 490.59 PRESSAVG: 47776000 -44.7442 -1.44343 28.8273 -1.44343 74.9209 47.0311 28.8273 47.0311 -19.948 GPRESSAVG: 47776000 -43.6592 -3.73272 28.2383 -0.206333 75.8663 47.5351 30.2898 45.7653 -19.8075 TIMING: 47776000 CPU: 88081.7, 0.00964837/step Wall: 88081.7, 0.00964837/step, 5.96055 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47776000 1857.6546 10517.8807 6835.0119 92.2092 -81659.3152 680.5958 0.0000 0.0000 24321.7232 -37354.2397 309.0836 -61675.9629 -37182.7996 309.6763 233.8765 255.7683 349868.4479 3.4096 4.1332 PRESSURE: 47776500 -95.9518 -50.1037 -367.332 -50.1037 -43.5898 80.0841 -367.332 80.0841 -438.719 GPRESSURE: 47776500 -174.733 -82.712 -400.244 -60.3935 139.162 176.748 -204.586 61.3314 -410.224 PRESSAVG: 47776500 -5.39831 25.6807 -15.3584 25.6807 47.5998 37.3184 -15.3584 37.3184 -24.8115 GPRESSAVG: 47776500 -6.69079 25.7557 -16.1575 26.496 45.0369 34.7629 -15.8118 39.2032 -24.9413 TIMING: 47776500 CPU: 88086.6, 0.00968629/step Wall: 88086.6, 0.00968629/step, 5.98263 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47776500 1934.2664 10472.7259 6884.5078 93.1685 -81413.8715 626.6478 0.0000 0.0000 24247.0163 -37155.5389 308.1342 -61402.5551 -36980.5015 309.3778 -192.7536 -148.5982 351099.4048 5.7967 4.4683 LDB: ============= START OF LOAD BALANCING ============== 88092.6 LDB: ============== END OF LOAD BALANCING =============== 88092.6 LDB: =============== DONE WITH MIGRATION ================ 88092.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88093 LDB: Largest compute 133 load 0.044907 is 13.6% of average load 0.330373 LDB: Average compute 0.012459 is 3.8% of average load 0.330373 LDB: TIME 88093 LOAD: AVG 0.330373 MAX 0.354034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88093 LOAD: AVG 0.330373 MAX 0.354034 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88093 LOAD: AVG 0.330373 MAX 0.349669 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88093 LDB: =============== DONE WITH MIGRATION ================ 88093 Info: useSync: 1 useProxySync: 0 PRESSURE: 47777000 579.157 -76.926 -260.79 -76.926 225.104 25.1652 -260.79 25.1652 462.428 GPRESSURE: 47777000 557.097 -7.24708 -309.082 -219.241 224.679 -39.1324 -305.436 -83.304 456.852 PRESSAVG: 47777000 15.5456 55.2183 -4.73912 55.2183 36.5393 -27.9448 -4.73912 -27.9448 9.46852 GPRESSAVG: 47777000 13.5464 57.1492 -4.49365 54.7306 35.6457 -28.6203 -2.98157 -30.021 8.13103 TIMING: 47777000 CPU: 88091.4, 0.00971676/step Wall: 88091.4, 0.00971676/step, 6.0001 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47777000 1876.5148 10487.7938 6820.1033 92.8204 -81488.9440 679.7009 0.0000 0.0000 24194.9003 -37337.1105 307.4719 -61532.0108 -37163.5370 310.3481 422.2296 412.8761 350095.9397 20.5178 19.1077 PRESSURE: 47777500 -86.635 -246.044 99.1706 -246.044 -52.7468 -34.5113 99.1706 -34.5113 244.504 GPRESSURE: 47777500 -36.9529 -79.9345 114.855 -191.707 41.3628 -32.6003 172.392 -182.755 148.129 PRESSAVG: 47777500 -31.8057 32.3502 -14.0181 32.3502 5.56398 -9.00389 -14.0181 -9.00389 16.3043 GPRESSAVG: 47777500 -33.9119 32.4263 -12.7053 30.363 6.11512 -8.24578 -13.379 -10.4162 16.2284 TIMING: 47777500 CPU: 88096.2, 0.00962816/step Wall: 88096.2, 0.00962816/step, 5.94405 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47777500 1872.1961 10415.7758 6771.8313 84.0598 -81065.7233 415.4504 0.0000 0.0000 24377.0077 -37129.4022 309.7862 -61506.4099 -36959.6216 309.7583 35.0406 50.8465 350048.9827 -3.3125 -3.8561 PRESSURE: 47778000 -181.833 -631.258 187.565 -631.258 295.087 -25.6761 187.565 -25.6761 -973.222 GPRESSURE: 47778000 -160.24 -561.748 163.984 -581.784 271.933 -20.8369 -78.2118 163.774 -864.24 PRESSAVG: 47778000 -45.8162 2.75953 33.7682 2.75953 8.10513 10.0414 33.7682 10.0414 3.53464 GPRESSAVG: 47778000 -47.9284 3.9169 33.173 4.22302 8.02645 10.0011 34.7305 11.4329 3.88774 TIMING: 47778000 CPU: 88101.1, 0.0096461/step Wall: 88101.1, 0.00964611/step, 5.95379 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47778000 1926.4776 10460.5856 6821.5541 96.1037 -81438.9329 544.8811 0.0000 0.0000 24313.0319 -37276.2989 308.9732 -61589.3308 -37106.3577 309.6288 -286.6559 -250.8490 351430.6501 -11.3921 -12.0047 PRESSURE: 47778500 26.2734 266.447 -169.721 266.447 390.892 -74.4326 -169.721 -74.4326 301.887 GPRESSURE: 47778500 -32.6437 279.872 -55.8314 236.411 474.009 -56.8213 -72.8105 -16.8367 326.958 PRESSAVG: 47778500 23.0536 -29.0449 2.01391 -29.0449 16.9005 -5.8234 2.01391 -5.8234 -8.81381 GPRESSAVG: 47778500 23.506 -29.8169 2.78434 -28.9533 17.3081 -5.47541 1.49921 -4.88183 -8.48059 TIMING: 47778500 CPU: 88105.9, 0.00971044/step Wall: 88105.9, 0.00971044/step, 5.99215 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47778500 1863.9352 10384.7983 6828.6505 89.5091 -81519.1184 606.9238 0.0000 0.0000 24284.0593 -37461.2422 308.6050 -61745.3016 -37278.1525 309.8026 239.6842 256.1079 350207.8501 10.3801 10.7778 LDB: ============= START OF LOAD BALANCING ============== 88108.1 LDB: ============== END OF LOAD BALANCING =============== 88108.1 LDB: =============== DONE WITH MIGRATION ================ 88108.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88108.5 LDB: Largest compute 95 load 0.044681 is 13.6% of average load 0.329459 LDB: Average compute 0.012477 is 3.8% of average load 0.329459 LDB: TIME 88108.5 LOAD: AVG 0.329459 MAX 0.350281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88108.5 LOAD: AVG 0.329459 MAX 0.350281 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88108.5 LOAD: AVG 0.329459 MAX 0.347541 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88108.5 LDB: =============== DONE WITH MIGRATION ================ 88108.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47779000 71.2148 -0.0475775 215.861 -0.0475774 -202.68 -35.6915 215.861 -35.6915 -667.494 GPRESSURE: 47779000 -24.1999 -99.8239 0.574123 -190.03 -71.0454 -43.1722 200.53 -128.094 -608.597 PRESSAVG: 47779000 19.2882 -6.46415 -30.5617 -6.46415 -3.49156 -78.7004 -30.5617 -78.7004 12.4437 GPRESSAVG: 47779000 19.1287 -5.54162 -31.8347 -6.31452 -4.37891 -78.8619 -32.9279 -81.3382 12.5917 TIMING: 47779000 CPU: 88110.8, 0.00971585/step Wall: 88110.8, 0.00971585/step, 5.99414 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47779000 1955.1388 10295.9059 6858.3125 102.1914 -81326.7800 401.7911 0.0000 0.0000 24281.3472 -37432.0931 308.5705 -61713.4402 -37260.3895 308.3615 -266.3196 -234.6141 350741.8818 9.4134 9.1138 PRESSURE: 47779500 -335.83 223.806 -26.2695 223.806 49.8371 -78.2962 -26.2695 -78.2962 -240.3 GPRESSURE: 47779500 -409.113 96.7305 64.929 178.124 -2.06421 -67.4521 -34.3239 -127.049 -84.6577 PRESSAVG: 47779500 21.252 14.2686 -12.6912 14.2686 -31.8916 -40.1365 -12.6912 -40.1365 -34.7823 GPRESSAVG: 47779500 19.7176 13.1831 -10.1695 13.3966 -32.6485 -38.1215 -11.7792 -39.9214 -33.4077 TIMING: 47779500 CPU: 88115.6, 0.00968193/step Wall: 88115.6, 0.00968193/step, 5.97187 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47779500 1822.7080 10390.5533 6851.7143 90.0019 -81443.1139 515.3405 0.0000 0.0000 24474.4852 -37298.3107 311.0249 -61772.7959 -37127.3018 308.7677 -175.4309 -165.2784 350345.2957 -15.1407 -15.4462 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 199.069 -175.032 -23.1827 -175.032 -469.28 169.253 -23.1827 169.253 164.701 GPRESSURE: 47780000 164.344 -297.148 -99.4761 -329.914 -353.952 107.16 -61.0852 294.387 211.616 PRESSAVG: 47780000 5.15872 -20.1304 2.45717 -20.1304 -43.272 -24.0695 2.45717 -24.0695 1.49467 GPRESSAVG: 47780000 4.71366 -19.8086 2.0277 -20.2054 -43.8555 -25.9782 3.05566 -23.5405 0.687119 TIMING: 47780000 CPU: 88120.4, 0.00967049/step Wall: 88120.4, 0.00967049/step, 5.96347 hours remaining, 3952.136719 MB of memory 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 1797.6646 10310.5213 6889.1515 66.6732 -81420.2450 565.3118 0.0000 0.0000 24422.2816 -37368.6409 310.3615 -61790.9225 -37192.4553 308.0834 -35.1702 7.3362 349630.1215 -12.2062 -12.8183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47780000 LDB: ============= START OF LOAD BALANCING ============== 88123.6 LDB: ============== END OF LOAD BALANCING =============== 88123.6 LDB: =============== DONE WITH MIGRATION ================ 88123.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88124 LDB: Largest compute 2632 load 0.043767 is 13.3% of average load 0.328683 LDB: Average compute 0.012455 is 3.8% of average load 0.328683 LDB: TIME 88124 LOAD: AVG 0.328683 MAX 0.354038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88124 LOAD: AVG 0.328683 MAX 0.354038 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88124 LOAD: AVG 0.328683 MAX 0.348041 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88124 LDB: =============== DONE WITH MIGRATION ================ 88124 Info: useSync: 1 useProxySync: 0 PRESSURE: 47780500 251.386 192.145 -11.8141 192.145 160.644 -202.405 -11.8141 -202.405 -561.507 GPRESSURE: 47780500 266.323 246.657 -82.1187 -21.75 67.0157 -32.9898 -5.14835 -290.07 -509.178 PRESSAVG: 47780500 7.25508 -42.645 17.1918 -42.645 -4.69513 -12.3212 17.1918 -12.3212 24.8164 GPRESSAVG: 47780500 8.79053 -41.1377 17.573 -42.3496 -7.41745 -10.1225 14.08 -12.8587 25.7411 TIMING: 47780500 CPU: 88125.3, 0.00972279/step Wall: 88125.3, 0.00972279/step, 5.99437 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47780500 1894.8492 10428.1800 6840.4744 85.4911 -81647.1049 701.2539 0.0000 0.0000 24417.5214 -37279.3349 310.3010 -61696.8563 -37100.3289 309.3380 -49.8258 -58.6128 349767.7928 9.1255 9.0381 PRESSURE: 47781000 -278.47 132.707 -25.3301 132.707 -120.919 -231.672 -25.3301 -231.672 -108.976 GPRESSURE: 47781000 -203.188 209.875 -2.6308 256.533 -25.8803 -200.262 -70.1858 -293.55 -213.174 PRESSAVG: 47781000 56.5122 27.1026 -60.0303 27.1026 -19.8884 -38.3436 -60.0303 -38.3436 -12.5321 GPRESSAVG: 47781000 56.8751 26.564 -59.7236 26.5368 -20.1922 -38.2652 -59.1195 -38.6525 -12.3384 TIMING: 47781000 CPU: 88130.1, 0.00964592/step Wall: 88130.1, 0.00964592/step, 5.94564 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47781000 1861.9458 10389.4177 6811.1255 102.6815 -81788.6319 923.5147 0.0000 0.0000 24535.5274 -37164.4195 311.8007 -61699.9469 -36975.8973 310.1582 -169.4551 -147.4141 349828.2187 8.0306 8.1148 PRESSURE: 47781500 -37.4535 64.7709 310.251 64.7709 -579.61 13.8502 310.251 13.8502 -226.004 GPRESSURE: 47781500 26.5735 40.3456 421.35 62.9889 -523.998 -81.0415 286.423 -16.9964 -308.117 PRESSAVG: 47781500 90.1479 -19.5428 5.42985 -19.5428 -24.5082 -14.3963 5.42985 -14.3963 8.12684 GPRESSAVG: 47781500 90.6417 -19.667 3.93433 -17.8581 -25.6015 -13.2447 5.91188 -14.3666 7.36706 TIMING: 47781500 CPU: 88135, 0.00965765/step Wall: 88135, 0.00965765/step, 5.95153 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47781500 1890.8229 10438.2164 6844.2865 97.1718 -81512.2339 598.5930 0.0000 0.0000 24374.0430 -37269.1004 309.7485 -61643.1434 -37085.4446 309.8706 -281.0226 -268.5139 348448.1707 24.5889 24.1357 LDB: ============= START OF LOAD BALANCING ============== 88139.1 LDB: ============== END OF LOAD BALANCING =============== 88139.1 LDB: =============== DONE WITH MIGRATION ================ 88139.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88139.5 LDB: Largest compute 95 load 0.042512 is 12.9% of average load 0.329207 LDB: Average compute 0.012436 is 3.8% of average load 0.329207 LDB: TIME 88139.5 LOAD: AVG 0.329207 MAX 0.349166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88139.5 LOAD: AVG 0.329207 MAX 0.349166 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88139.5 LOAD: AVG 0.329207 MAX 0.348082 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88139.5 LDB: =============== DONE WITH MIGRATION ================ 88139.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47782000 -320.171 127.728 -58.2203 127.728 -167.883 -273.452 -58.2203 -273.452 -201.66 GPRESSURE: 47782000 -272.776 143.153 -129.124 253.948 -184.888 -211.044 113.994 -388.642 -169.895 PRESSAVG: 47782000 18.6094 -48.4855 -47.7002 -48.4855 -65.5913 -59.2273 -47.7002 -59.2273 -29.279 GPRESSAVG: 47782000 20.2826 -52.0792 -47.3634 -47.9892 -65.9746 -60.7297 -48.1348 -59.7136 -29.6543 TIMING: 47782000 CPU: 88139.8, 0.00966631/step Wall: 88139.8, 0.00966631/step, 5.95552 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47782000 1881.6231 10421.5105 6827.9080 104.6002 -81549.7669 555.5424 0.0000 0.0000 24342.1338 -37416.4490 309.3430 -61758.5828 -37233.2329 309.7388 -229.9046 -209.1862 349507.2888 -25.4203 -25.1154 PRESSURE: 47782500 -220.962 -155.578 260.072 -155.578 -443.745 68.4311 260.072 68.4311 465.654 GPRESSURE: 47782500 -168.239 -122.394 315.6 -75.8185 -414.927 8.78504 155.805 103.564 433.984 PRESSAVG: 47782500 78.1823 4.5351 -19.2225 4.5351 -78.0375 23.5795 -19.2225 23.5795 -4.5744 GPRESSAVG: 47782500 78.8294 6.49766 -17.6944 3.36749 -78.7079 25.7247 -17.8487 22.3786 -4.39184 TIMING: 47782500 CPU: 88144.6, 0.00967709/step Wall: 88144.6, 0.00967709/step, 5.96082 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47782500 1906.0534 10315.7274 6815.9588 95.5212 -81396.2359 618.9302 0.0000 0.0000 24309.6389 -37334.4060 308.9301 -61644.0450 -37153.9573 309.2982 -66.3513 -49.7273 348919.0043 -1.4765 -1.4235 PRESSURE: 47783000 -115.259 -288.307 -222.132 -288.307 388.747 -55.3613 -222.132 -55.3613 -213.552 GPRESSURE: 47783000 61.8757 -257.451 -186.246 -208.687 245.235 -40.3401 -274.102 -222.541 -162.122 PRESSAVG: 47783000 67.933 0.641633 7.66591 0.641633 -20.4448 8.24101 7.66591 8.24101 -34.2654 GPRESSAVG: 47783000 68.3362 -1.11644 8.93371 -0.91165 -21.2936 6.85347 6.00654 8.92675 -32.7989 TIMING: 47783000 CPU: 88149.5, 0.00965904/step Wall: 88149.5, 0.00965904/step, 5.94836 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47783000 1870.1305 10432.0227 6842.3447 85.4911 -81546.6646 617.0488 0.0000 0.0000 24341.6898 -37357.9371 309.3374 -61699.6269 -37187.4651 309.4449 19.9790 48.3293 349533.4268 4.4076 4.7479 LDB: ============= START OF LOAD BALANCING ============== 88154.6 LDB: ============== END OF LOAD BALANCING =============== 88154.6 LDB: =============== DONE WITH MIGRATION ================ 88154.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88155 LDB: Largest compute 2527 load 0.041501 is 12.6% of average load 0.330058 LDB: Average compute 0.012453 is 3.8% of average load 0.330058 LDB: TIME 88155 LOAD: AVG 0.330058 MAX 0.360364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88155 LOAD: AVG 0.330058 MAX 0.360364 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88155 LOAD: AVG 0.330058 MAX 0.349195 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88155 LDB: =============== DONE WITH MIGRATION ================ 88155 Info: useSync: 1 useProxySync: 0 PRESSURE: 47783500 -140.666 -151.143 -181.483 -151.143 -220.596 177.7 -181.483 177.7 -389.498 GPRESSURE: 47783500 -94.4074 -11.2531 -143.564 -212.874 -219.253 183.438 -154.108 22.6784 -351.978 PRESSAVG: 47783500 63.949 10.965 -8.56645 10.965 -24.9434 -5.52132 -8.56645 -5.52132 -6.95467 GPRESSAVG: 47783500 62.552 10.3774 -8.32102 12.2156 -25.7318 -4.67127 -8.61825 -5.67864 -5.75667 TIMING: 47783500 CPU: 88154.4, 0.00977983/step Wall: 88154.4, 0.00977983/step, 6.02139 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47783500 1901.9314 10577.1875 6840.7926 86.4658 -81472.5613 727.7946 0.0000 0.0000 24420.8982 -36917.4913 310.3440 -61338.3894 -36739.3105 310.3743 -250.2535 -221.8795 351366.1377 10.6836 10.3545 PRESSURE: 47784000 -181.953 -164.454 -52.8781 -164.454 97.9039 149.713 -52.8781 149.713 417.942 GPRESSURE: 47784000 -116.156 -139.633 -268.988 -119.012 101.422 174.974 174.874 200.539 424.222 PRESSAVG: 47784000 57.2374 43.7591 5.14606 43.7591 -55.0681 -23.6499 5.14606 -23.6499 37.0027 GPRESSAVG: 47784000 57.8817 42.4896 4.9876 44.464 -55.2783 -23.2782 4.97838 -22.5354 35.3684 TIMING: 47784000 CPU: 88159.2, 0.00975653/step Wall: 88159.2, 0.00975653/step, 6.00569 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47784000 1884.4660 10510.8075 6942.6054 93.2817 -81415.4435 731.1978 0.0000 0.0000 24261.4740 -36991.6111 308.3180 -61253.0851 -36818.8358 311.3790 111.2976 136.4958 351474.2948 13.0573 12.6573 PRESSURE: 47784500 -416.112 272.645 -203.277 272.645 -639.825 32.4203 -203.277 32.4203 61.2465 GPRESSURE: 47784500 -199.176 91.0568 -273.088 305.9 -576.759 49.1024 -178.336 77.7419 -125.414 PRESSAVG: 47784500 30.3654 48.2948 8.25067 48.2948 -15.3818 -70.4413 8.25067 -70.4413 23.4826 GPRESSAVG: 47784500 30.7556 47.4662 7.7629 48.4893 -15.8392 -72.1544 9.22788 -68.4196 23.128 TIMING: 47784500 CPU: 88164.1, 0.00982339/step Wall: 88164.1, 0.00982339/step, 6.04548 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47784500 1873.5056 10546.0362 6820.8627 86.2219 -81365.7143 556.3364 0.0000 0.0000 24635.5534 -36847.1982 313.0718 -61482.7515 -36677.9955 311.3967 -331.5635 -300.4499 351427.8455 12.8221 12.6815 LDB: ============= START OF LOAD BALANCING ============== 88170.2 LDB: ============== END OF LOAD BALANCING =============== 88170.2 LDB: =============== DONE WITH MIGRATION ================ 88170.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88170.6 LDB: Largest compute 95 load 0.045836 is 13.9% of average load 0.329252 LDB: Average compute 0.012458 is 3.8% of average load 0.329252 LDB: TIME 88170.6 LOAD: AVG 0.329252 MAX 0.355937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88170.6 LOAD: AVG 0.329252 MAX 0.355937 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88170.6 LOAD: AVG 0.329252 MAX 0.347221 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88170.6 LDB: =============== DONE WITH MIGRATION ================ 88170.6 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 -390.433 377.981 -549.312 377.981 -442.447 -221.839 -549.312 -221.839 -148.029 GPRESSURE: 47785000 -469.73 353.064 -392.694 529.024 -306.388 -144.53 -398.489 -71.5211 -206.204 PRESSAVG: 47785000 15.3028 -18.4446 5.18106 -18.4446 35.9585 32.2113 5.18106 32.2113 -28.6547 GPRESSAVG: 47785000 13.5543 -16.5339 6.13647 -18.2806 36.9268 33.59 5.5776 31.2297 -28.1303 TIMING: 47785000 CPU: 88169.1, 0.00984243/step Wall: 88169.1, 0.00984243/step, 6.05583 hours remaining, 3952.136719 MB of memory 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 1926.5667 10439.5565 6903.7564 85.1954 -81356.1961 615.0125 0.0000 0.0000 24312.5478 -37073.5608 308.9670 -61386.1086 -36908.6334 310.7844 -326.9695 -327.4406 351317.7082 7.5355 7.4503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47785000 PRESSURE: 47785500 -413.531 -98.996 -251.287 -98.996 797.661 -268.058 -251.287 -268.058 359.58 GPRESSURE: 47785500 -298.928 -158.981 -191.315 8.2692 807.734 -310.598 -218.537 -132.518 389.826 PRESSAVG: 47785500 -147.533 46.3047 -39.962 46.3047 143.53 86.759 -39.962 86.759 28.6142 GPRESSAVG: 47785500 -146.891 46.9077 -40.2786 46.7612 144.76 84.7806 -39.6212 88.2411 26.7114 TIMING: 47785500 CPU: 88173.9, 0.00967368/step Wall: 88173.9, 0.00967368/step, 5.95066 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47785500 1919.5010 10548.4940 6858.6387 85.5078 -81812.6008 746.9820 0.0000 0.0000 24302.9261 -37350.5513 308.8447 -61653.4774 -37175.1672 309.9917 247.9033 299.5438 350123.4736 8.2038 8.1934 PRESSURE: 47786000 -318.926 -45.0313 -110.617 -45.0313 -16.6524 -115.544 -110.617 -115.544 219.609 GPRESSURE: 47786000 -298.778 139.377 64.5435 -36.4087 49.8932 -174.781 52.592 44.5183 218.863 PRESSAVG: 47786000 -11.9377 -34.9482 -40.5251 -34.9482 19.2147 57.0368 -40.5251 57.0368 -29.9881 GPRESSAVG: 47786000 -10.6943 -33.9579 -39.2844 -35.1143 20.6456 56.4775 -40.0491 58.1452 -28.6329 TIMING: 47786000 CPU: 88178.7, 0.0096425/step Wall: 88178.7, 0.0096425/step, 5.93014 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47786000 1882.1748 10373.2957 6814.2069 83.6023 -81639.6205 669.7999 0.0000 0.0000 24405.2988 -37411.2421 310.1457 -61816.5409 -37226.2347 309.2644 -38.6565 -10.0070 350440.4843 -7.5703 -6.2272 PRESSURE: 47786500 -60.0316 292.037 291.02 292.037 -536.985 283.055 291.02 283.055 358.978 GPRESSURE: 47786500 -65.0769 173.803 315.319 197.693 -417.523 151.047 185.819 253.246 354.793 PRESSAVG: 47786500 9.50754 -24.0828 12.0934 -24.0828 16.0207 46.0017 12.0934 46.0017 3.67732 GPRESSAVG: 47786500 9.57073 -26.5471 13.0214 -24.733 16.9478 44.8062 14.7836 43.6221 4.17419 TIMING: 47786500 CPU: 88183.6, 0.00965737/step Wall: 88183.6, 0.00965737/step, 5.93794 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47786500 1853.2381 10323.3458 6863.3616 90.1363 -81729.5149 670.4596 0.0000 0.0000 24468.1814 -37460.7922 310.9448 -61928.9736 -37285.4543 308.5762 -79.3463 -42.6023 350387.1072 9.7352 10.2309 LDB: ============= START OF LOAD BALANCING ============== 88185.7 LDB: ============== END OF LOAD BALANCING =============== 88185.7 LDB: =============== DONE WITH MIGRATION ================ 88185.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88186.1 LDB: Largest compute 2547 load 0.042887 is 13.0% of average load 0.330513 LDB: Average compute 0.012459 is 3.8% of average load 0.330513 LDB: TIME 88186.1 LOAD: AVG 0.330513 MAX 0.354342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88186.1 LOAD: AVG 0.330513 MAX 0.354342 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88186.1 LOAD: AVG 0.330513 MAX 0.347754 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88186.1 LDB: =============== DONE WITH MIGRATION ================ 88186.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47787000 -408.683 453.348 141.481 453.348 10.0156 120.255 141.481 120.255 433.628 GPRESSURE: 47787000 -461.102 176.89 68.8822 505.742 216.127 99.6511 -16.7422 -20.4655 417.378 PRESSAVG: 47787000 -18.9361 4.68101 -18.8355 4.68101 55.4698 -26.6363 -18.8355 -26.6363 13.2413 GPRESSAVG: 47787000 -20.7819 5.72417 -18.3527 3.94972 56.7021 -26.2288 -19.005 -27.0498 14.6414 TIMING: 47787000 CPU: 88188.4, 0.00971912/step Wall: 88188.4, 0.00971912/step, 5.97456 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47787000 1916.9283 10465.4442 6869.4028 104.8618 -81490.2164 380.5881 0.0000 0.0000 24530.5526 -37222.4386 311.7375 -61752.9912 -37033.6872 310.0090 11.6536 57.4676 349665.9293 16.5917 16.8539 PRESSURE: 47787500 450.455 159.106 -27.6536 159.106 -392.864 -109.42 -27.6536 -109.42 63.7425 GPRESSURE: 47787500 407.379 132.028 116.596 91.6714 -273.954 -90.1201 7.84758 -97.3676 116.918 PRESSAVG: 47787500 11.8165 -2.85445 -6.63251 -2.85445 -34.0464 27.9773 -6.63251 27.9773 15.193 GPRESSAVG: 47787500 11.7174 -4.61418 -7.71925 -1.2366 -33.1126 28.4422 -7.08085 28.5232 14.4096 TIMING: 47787500 CPU: 88193.3, 0.00969807/step Wall: 88193.3, 0.00969807/step, 5.96027 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47787500 1889.4970 10490.3752 6847.4480 102.3791 -81889.0509 795.6888 0.0000 0.0000 24556.2660 -37207.3968 312.0642 -61763.6628 -37027.9579 309.8272 40.4445 83.4476 350399.5258 -2.3456 -2.3285 PRESSURE: 47788000 645.392 384.499 -507.705 384.499 93.1295 294.392 -507.705 294.392 684.262 GPRESSURE: 47788000 695.217 301.471 -288.864 338.499 126.877 393.008 -322.13 219.526 623.479 PRESSAVG: 47788000 47.0244 7.62267 -48.5369 7.62267 -37.3419 -0.21354 -48.5369 -0.21354 17.1551 GPRESSAVG: 47788000 47.7751 8.2626 -50.5378 6.89157 -37.6624 0.261529 -48.3032 -0.0164138 15.9996 TIMING: 47788000 CPU: 88198.1, 0.00964221/step Wall: 88198.1, 0.00964221/step, 5.9246 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47788000 1879.0930 10343.7822 6825.7089 82.4960 -81883.9554 1002.0502 0.0000 0.0000 24298.0248 -37452.8003 308.7825 -61750.8251 -37273.2941 309.4858 474.2609 481.8575 350107.9367 8.9459 8.7041 LDB: ============= START OF LOAD BALANCING ============== 88201.2 LDB: ============== END OF LOAD BALANCING =============== 88201.2 LDB: =============== DONE WITH MIGRATION ================ 88201.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88201.6 LDB: Largest compute 2514 load 0.046866 is 14.2% of average load 0.329930 LDB: Average compute 0.012432 is 3.8% of average load 0.329930 LDB: TIME 88201.6 LOAD: AVG 0.32993 MAX 0.352396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88201.6 LOAD: AVG 0.32993 MAX 0.352396 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88201.6 LOAD: AVG 0.32993 MAX 0.349074 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88201.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88201.6 PRESSURE: 47788500 -4.35667 102.107 -30.1959 102.107 -70.7171 366.298 -30.1959 366.298 58.9522 GPRESSURE: 47788500 14.3295 207.017 -72.7429 183.485 102.119 298.46 169.804 319.62 -48.4193 PRESSAVG: 47788500 50.6228 48.7826 -15.2299 48.7826 -54.9448 -44.1685 -15.2299 -44.1685 12.4115 GPRESSAVG: 47788500 50.4945 48.3871 -14.704 47.6387 -54.4686 -44.1936 -14.342 -44.4732 11.9291 TIMING: 47788500 CPU: 88202.9, 0.0096169/step Wall: 88202.9, 0.0096169/step, 5.90771 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47788500 1903.3933 10407.3324 6786.4274 91.2139 -81510.8462 632.4549 0.0000 0.0000 24230.5586 -37459.4658 307.9251 -61690.0244 -37281.2454 308.2153 -5.3739 22.6765 351647.2434 2.6965 2.6517 PRESSURE: 47789000 -448.258 -131.325 80.5751 -131.325 -174.93 489.364 80.5751 489.364 288.98 GPRESSURE: 47789000 -325.451 -150.478 -2.25093 25.9409 -238.315 486.561 219.692 288.504 233.949 PRESSAVG: 47789000 -67.708 15.7276 -34.8818 15.7276 84.2087 2.05742 -34.8818 2.05742 -4.54152 GPRESSAVG: 47789000 -66.4928 14.355 -37.0718 14.802 84.4043 5.18338 -35.6369 0.729911 -3.01118 TIMING: 47789000 CPU: 88207.7, 0.00968511/step Wall: 88207.7, 0.00968511/step, 5.94827 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47789000 1877.8868 10512.2174 6860.2880 87.3126 -81371.4973 481.2316 0.0000 0.0000 24265.7165 -37286.8444 308.3719 -61552.5609 -37111.9214 309.7068 -111.4025 -109.9390 349752.4689 3.9864 4.9668 PRESSURE: 47789500 -220.17 152.727 -484.881 152.727 -491.377 -41.3177 -484.881 -41.3177 363.349 GPRESSURE: 47789500 -82.1879 227.949 -470.297 15.0261 -496.669 111.679 -192.225 -23.4212 251.776 PRESSAVG: 47789500 -8.93832 -0.18327 -4.23239 -0.18327 56.1651 64.6237 -4.23239 64.6237 21.2153 GPRESSAVG: 47789500 -9.02878 1.39739 -4.10389 -0.759219 55.3529 65.3779 -4.95947 65.6058 20.8358 TIMING: 47789500 CPU: 88212.6, 0.00972514/step Wall: 88212.6, 0.00972514/step, 5.97151 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47789500 1910.0047 10596.3728 6910.2060 86.1861 -81540.0854 715.2930 0.0000 0.0000 24268.8141 -37053.2088 308.4112 -61322.0228 -36874.3726 310.7815 -116.0660 -109.0266 349518.5932 22.8140 22.3867 LDB: ============= START OF LOAD BALANCING ============== 88216.7 LDB: ============== END OF LOAD BALANCING =============== 88216.7 LDB: =============== DONE WITH MIGRATION ================ 88216.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88217.1 LDB: Largest compute 91 load 0.041935 is 12.7% of average load 0.330300 LDB: Average compute 0.012466 is 3.8% of average load 0.330300 LDB: TIME 88217.1 LOAD: AVG 0.3303 MAX 0.359414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88217.1 LOAD: AVG 0.3303 MAX 0.359414 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88217.1 LOAD: AVG 0.3303 MAX 0.34923 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88217.1 LDB: =============== DONE WITH MIGRATION ================ 88217.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47790000 -126.963 -111.33 -21.3434 -111.33 -319.269 -119.084 -21.3434 -119.084 -453.807 GPRESSURE: 47790000 -255.675 -130.771 148.008 -125.678 -246.624 -92.5897 66.7499 -108.363 -330.528 PRESSAVG: 47790000 -68.3647 42.3488 18.4113 42.3488 55.8896 24.8812 18.4113 24.8812 5.93293 GPRESSAVG: 47790000 -68.7715 41.7087 19.567 42.1366 54.6174 25.5439 18.1382 25.7286 6.12921 TIMING: 47790000 CPU: 88217.5, 0.00973167/step Wall: 88217.5, 0.00973167/step, 5.97416 hours remaining, 3952.136719 MB of memory 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 1937.8286 10464.5951 6914.1209 92.9173 -81272.2785 640.5019 0.0000 0.0000 24491.4308 -36730.8839 311.2403 -61222.3147 -36559.3001 311.1535 -300.0130 -277.6087 351720.4742 -2.1807 -2.6750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47790000 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: 47790500 -507.16 17.4716 24.0977 17.4716 -530.456 289.957 24.0977 289.957 16.7684 GPRESSURE: 47790500 -441.71 -67.7077 -18.0885 -16.9288 -369.102 377.042 -122.471 366.29 -130.904 PRESSAVG: 47790500 -18.0026 -17.7031 14.604 -17.7031 75.6753 83.9062 14.604 83.9062 7.54711 GPRESSAVG: 47790500 -18.0032 -19.1588 13.5744 -16.1507 74.6301 82.965 16.1441 82.1995 8.20337 TIMING: 47790500 CPU: 88222.3, 0.00974015/step Wall: 88222.3, 0.00974015/step, 5.97802 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47790500 1919.3376 10503.6976 6856.0902 79.6678 -81286.8676 511.8372 0.0000 0.0000 24153.1367 -37263.1005 306.9412 -61416.2372 -37099.4371 309.8745 -340.2824 -313.9054 349261.6449 21.7399 21.6101 PRESSURE: 47791000 287.911 148.498 -182.295 148.498 318.964 -350.996 -182.295 -350.996 465.26 GPRESSURE: 47791000 317.613 21.2803 -242.054 43.8206 353.772 -181.663 61.3422 -270.545 488.419 PRESSAVG: 47791000 -0.248091 39.4552 -6.82699 39.4552 37.0941 29.8895 -6.82699 29.8895 25.7324 GPRESSAVG: 47791000 1.49824 39.8083 -5.65347 39.4476 38.2098 30.9445 -7.455 31.0899 24.2442 TIMING: 47791000 CPU: 88227.2, 0.00973269/step Wall: 88227.2, 0.0097327/step, 5.97209 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47791000 1839.9572 10428.3180 6846.2934 86.0189 -81359.7227 596.0306 0.0000 0.0000 24231.1307 -37331.9739 307.9324 -61563.1046 -37156.1969 309.5419 357.3781 386.6015 348706.0760 20.8595 21.3174 LDB: ============= START OF LOAD BALANCING ============== 88232.3 LDB: ============== END OF LOAD BALANCING =============== 88232.3 LDB: =============== DONE WITH MIGRATION ================ 88232.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88232.7 LDB: Largest compute 95 load 0.047186 is 14.3% of average load 0.329691 LDB: Average compute 0.012469 is 3.8% of average load 0.329691 LDB: TIME 88232.7 LOAD: AVG 0.329691 MAX 0.350917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88232.7 LOAD: AVG 0.329691 MAX 0.350917 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88232.7 LOAD: AVG 0.329691 MAX 0.349309 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88232.7 LDB: =============== DONE WITH MIGRATION ================ 88232.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47791500 -556.033 191.029 -292.534 191.029 257.62 -359.52 -292.534 -359.52 -442.162 GPRESSURE: 47791500 -405.294 55.5373 -182.59 128.169 185.502 -417.208 -288.441 -222.971 -411.528 PRESSAVG: 47791500 14.3634 23.2157 -24.1596 23.2157 -20.9095 -28.511 -24.1596 -28.511 -0.204529 GPRESSAVG: 47791500 15.9657 21.875 -21.827 25.0369 -21.1 -28.7693 -23.3883 -27.7761 -0.314621 TIMING: 47791500 CPU: 88232.1, 0.0097157/step Wall: 88232.1, 0.0097157/step, 5.96031 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47791500 1899.8289 10299.3054 6815.6195 78.0342 -81566.9941 708.9318 0.0000 0.0000 24490.1896 -37275.0846 311.2245 -61765.2742 -37095.8640 309.4712 -246.8583 -210.4401 349391.1181 -2.2502 -1.8163 PRESSURE: 47792000 -154.254 99.3887 -12.1403 99.3887 -376.144 -305.994 -12.1403 -305.994 -591.67 GPRESSURE: 47792000 -241.719 137.422 -99.4611 222.795 -353.252 -281.218 84.2104 -254.625 -449.973 PRESSAVG: 47792000 -58.9645 35.7282 16.8319 35.7282 68.2459 -10.0694 16.8319 -10.0694 -6.5717 GPRESSAVG: 47792000 -59.7307 35.9749 17.3503 33.7628 68.9742 -8.91363 15.3989 -9.88825 -6.1817 TIMING: 47792000 CPU: 88236.9, 0.00972296/step Wall: 88236.9, 0.00972296/step, 5.96342 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47792000 1898.8154 10436.7443 6802.2848 82.8146 -81469.8956 728.0581 0.0000 0.0000 24478.0131 -37043.1653 311.0698 -61521.1785 -36864.1198 309.6945 -374.0228 -348.3146 350759.4921 0.9032 1.0206 PRESSURE: 47792500 -330.896 -101.065 -58.9666 -101.065 -160.634 56.9394 -58.9666 56.9394 -659.975 GPRESSURE: 47792500 -368.571 -0.547035 -1.1771 -21.4768 -45.7519 10.7753 -146.873 106.703 -705.315 PRESSAVG: 47792500 -15.456 52.7399 0.720467 52.7399 20.8902 2.74004 0.720467 2.74004 -1.03087 GPRESSAVG: 47792500 -16.4101 50.6751 0.642815 51.831 20.7989 2.11781 1.92111 -0.582998 -1.60007 TIMING: 47792500 CPU: 88241.7, 0.00962996/step Wall: 88241.7, 0.00962996/step, 5.90504 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47792500 1930.6887 10551.3213 6885.4049 83.4483 -81462.5624 690.3157 0.0000 0.0000 24430.1469 -36891.2365 310.4615 -61321.3835 -36717.1672 311.7749 -383.8352 -373.2126 350981.0813 1.4678 0.9296 LDB: ============= START OF LOAD BALANCING ============== 88247.8 LDB: ============== END OF LOAD BALANCING =============== 88247.8 LDB: =============== DONE WITH MIGRATION ================ 88247.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88248.2 LDB: Largest compute 2632 load 0.042547 is 12.9% of average load 0.329614 LDB: Average compute 0.012463 is 3.8% of average load 0.329614 LDB: TIME 88248.2 LOAD: AVG 0.329614 MAX 0.367568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88248.2 LOAD: AVG 0.329614 MAX 0.367568 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88248.2 LOAD: AVG 0.329614 MAX 0.348331 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88248.2 LDB: =============== DONE WITH MIGRATION ================ 88248.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47793000 -194.092 59.0239 370.318 59.0239 -318.165 -122.961 370.318 -122.961 -350.744 GPRESSURE: 47793000 -87.7453 4.75249 330.126 159.379 -371.811 -132.061 314.449 -261.111 -354.832 PRESSAVG: 47793000 -37.3428 25.0809 31.0608 25.0809 21.0976 21.0174 31.0608 21.0174 -31.7255 GPRESSAVG: 47793000 -34.4127 27.0577 33.6027 25.7542 19.2338 19.9657 29.8748 21.089 -31.4699 TIMING: 47793000 CPU: 88246.6, 0.00974576/step Wall: 88246.6, 0.00974576/step, 5.97469 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47793000 1890.5296 10441.5542 6840.0477 82.8379 -81272.6690 612.8875 0.0000 0.0000 24619.4654 -36785.3466 312.8674 -61404.8120 -36610.0729 311.5572 -287.6669 -271.4626 350407.0882 -15.9902 -15.5496 PRESSURE: 47793500 243.528 250.237 140.991 250.237 -75.2053 -124.087 140.991 -124.087 84.1505 GPRESSURE: 47793500 212.722 106.663 105.113 262.614 78.2273 -172.224 67.7504 19.4238 64.7749 PRESSAVG: 47793500 41.7677 16.1384 21.6606 16.1384 -15.2415 -7.96544 21.6606 -7.96544 16.8451 GPRESSAVG: 47793500 40.3245 14.9274 20.8979 14.2844 -15.2683 -8.49412 22.0945 -6.43579 17.5603 TIMING: 47793500 CPU: 88251.4, 0.00960458/step Wall: 88251.4, 0.00960458/step, 5.8868 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47793500 1907.9970 10461.2208 6860.1547 93.5147 -81407.8177 646.2855 0.0000 0.0000 24438.8700 -36999.7750 310.5723 -61438.6450 -36818.8095 311.7297 84.1578 118.5748 349965.7421 14.4571 14.2055 PRESSURE: 47794000 381.652 19.9986 49.5249 19.9986 48.6518 -101.23 49.5249 -101.23 -205.918 GPRESSURE: 47794000 268.573 -53.8846 58.9698 208.765 105.7 -52.6192 52.9287 -25.5415 -125.444 PRESSAVG: 47794000 35.5252 -8.42825 50.2441 -8.42825 -38.2901 -79.0004 50.2441 -79.0004 -20.0968 GPRESSAVG: 47794000 36.5595 -8.01919 48.7269 -6.84515 -38.3124 -78.3816 51.0829 -78.2527 -22.2387 TIMING: 47794000 CPU: 88256.2, 0.0096595/step Wall: 88256.2, 0.0096595/step, 5.91913 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47794000 1901.7360 10409.9999 6858.3842 95.1793 -81519.0317 625.0779 0.0000 0.0000 24430.9375 -37197.7169 310.4715 -61628.6544 -37025.1379 309.8372 74.7955 82.9432 349093.6299 -7.6206 -7.9972 PRESSURE: 47794500 -193.042 80.065 -67.9451 80.065 29.2702 -58.5583 -67.9451 -58.5583 -69.5206 GPRESSURE: 47794500 -103.928 -26.6116 -211.298 5.21222 -8.90425 -91.463 43.4739 -115.19 -63.4573 PRESSAVG: 47794500 69.2853 0.646764 7.04541 0.646764 -28.4454 20.4056 7.04541 20.4056 16.1416 GPRESSAVG: 47794500 68.3099 0.542361 5.59003 0.118866 -29.0033 21.4897 8.49847 20.1472 16.9687 TIMING: 47794500 CPU: 88261.1, 0.0096345/step Wall: 88261.1, 0.0096345/step, 5.90247 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47794500 1929.4769 10389.6479 6913.8532 83.6023 -81655.8930 679.9192 0.0000 0.0000 24403.2663 -37256.1272 310.1199 -61659.3935 -37088.0271 309.2705 -77.7640 -58.7632 350255.1921 18.9938 18.7585 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 ============== 88263.6 LDB: Largest compute 107 load 0.044642 is 13.5% of average load 0.329588 LDB: Average compute 0.012459 is 3.8% of average load 0.329588 LDB: TIME 88263.6 LOAD: AVG 0.329588 MAX 0.353894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88263.6 LOAD: AVG 0.329588 MAX 0.353894 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88263.6 LOAD: AVG 0.329588 MAX 0.348891 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88263.6 LDB: =============== DONE WITH MIGRATION ================ 88263.6 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 -254.757 -81.623 -89.3133 -81.623 -627.808 -45.6551 -89.3133 -45.6551 -385.893 GPRESSURE: 47795000 -312.41 -115.733 -8.55707 16.4343 -566.274 33.8556 -37.0698 -196.476 -367.792 PRESSAVG: 47795000 -1.57504 -2.655 1.18922 -2.655 -25.2207 35.6064 1.18922 35.6064 4.09181 GPRESSAVG: 47795000 -1.18606 -4.8791 2.18327 -1.6594 -24.8023 33.7175 -0.711348 34.8747 5.02931 TIMING: 47795000 CPU: 88265.9, 0.00965806/step Wall: 88265.9, 0.00965806/step, 5.91556 hours remaining, 3952.136719 MB of memory 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 1938.7650 10544.5398 6836.5978 94.3920 -81413.4821 515.7403 0.0000 0.0000 24433.0723 -37050.3748 310.4987 -61483.4471 -36870.3618 310.0574 -422.8195 -415.4919 351357.4326 -7.5680 -6.9863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47795000 PRESSURE: 47795500 239.054 -300.96 -411.246 -300.96 504.912 136.856 -411.246 136.856 528.287 GPRESSURE: 47795500 245.729 -256.764 -511.141 -282.549 464.366 244.452 -362.851 8.46121 622.654 PRESSAVG: 47795500 -22.9715 -71.3576 -7.71207 -71.3576 4.62668 32.454 -7.71207 32.454 17.1311 GPRESSAVG: 47795500 -24.0561 -72.8363 -7.2415 -67.9025 2.57676 32.6917 -7.91269 32.8627 16.5996 TIMING: 47795500 CPU: 88270.7, 0.00969252/step Wall: 88270.7, 0.00969252/step, 5.93532 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47795500 1875.2269 10451.5352 6824.5551 82.6120 -81463.4272 686.3048 0.0000 0.0000 24384.1114 -37159.0819 309.8765 -61543.1932 -36987.2046 310.5061 424.0844 444.2499 350840.7329 -0.4046 -1.6266 PRESSURE: 47796000 -187.877 253.848 -72.7481 253.848 34.0745 -45.798 -72.7481 -45.798 3.46436 GPRESSURE: 47796000 -74.0839 270.333 -131.846 104.868 120.496 83.0955 67.0872 -178.881 -166.125 PRESSAVG: 47796000 -68.8377 13.5537 -42.3159 13.5537 19.3547 11.1951 -42.3159 11.1951 -7.48497 GPRESSAVG: 47796000 -68.3066 15.1192 -43.2444 11.1444 19.5922 12.175 -40.3841 10.2096 -9.11623 TIMING: 47796000 CPU: 88275.6, 0.00971782/step Wall: 88275.6, 0.00971782/step, 5.94946 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47796000 1907.0624 10443.8889 6855.3969 82.4009 -81251.4410 497.9600 0.0000 0.0000 24409.1017 -37055.6301 310.1940 -61464.7319 -36864.7699 310.0352 -50.1128 -39.9044 351247.6370 -18.9893 -19.2769 LDB: ============= START OF LOAD BALANCING ============== 88278.7 LDB: ============== END OF LOAD BALANCING =============== 88278.7 LDB: =============== DONE WITH MIGRATION ================ 88278.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88279.1 LDB: Largest compute 2547 load 0.042603 is 12.9% of average load 0.330851 LDB: Average compute 0.012447 is 3.8% of average load 0.330851 LDB: TIME 88279.1 LOAD: AVG 0.330851 MAX 0.351887 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88279.1 LOAD: AVG 0.330851 MAX 0.351887 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88279.1 LOAD: AVG 0.330851 MAX 0.350173 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88279.1 LDB: =============== DONE WITH MIGRATION ================ 88279.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47796500 148.603 84.3684 153.708 84.3684 231.288 -68.22 153.708 -68.22 814.125 GPRESSURE: 47796500 211.732 151.879 126.715 22.5937 393.513 -14.0986 166.575 -38.1752 640.018 PRESSAVG: 47796500 -18.8249 -36.7777 -30.4608 -36.7777 42.8462 11.011 -30.4608 11.011 -1.39566 GPRESSAVG: 47796500 -18.0023 -35.9696 -30.9345 -34.8257 40.4481 9.69058 -31.1985 10.2905 -1.6058 TIMING: 47796500 CPU: 88280.4, 0.00968089/step Wall: 88280.4, 0.0096809/step, 5.92551 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47796500 1871.3687 10484.6275 6857.3135 90.8576 -81445.9119 608.7052 0.0000 0.0000 24538.4923 -36994.5471 311.8384 -61533.0394 -36819.7052 310.8825 398.0055 415.0875 350203.8875 7.5419 6.9466 PRESSURE: 47797000 654.262 -208.335 -296.894 -208.335 18.9578 134.856 -296.894 134.856 425.437 GPRESSURE: 47797000 568.351 -196.418 -349.55 -167.585 121.791 214.98 -250.223 226.427 452.869 PRESSAVG: 47797000 -28.0659 42.9533 -37.2053 42.9533 7.57428 7.92982 -37.2053 7.92982 14.5384 GPRESSAVG: 47797000 -29.8945 43.0939 -38.5518 40.9037 8.44208 7.8339 -37.0375 7.16548 15.2116 TIMING: 47797000 CPU: 88285.3, 0.00969193/step Wall: 88285.3, 0.00969193/step, 5.93092 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47797000 1914.7298 10452.5517 6866.8208 91.4981 -81642.4692 721.2436 0.0000 0.0000 24416.1135 -37179.5118 310.2831 -61595.6253 -37003.5206 309.7393 366.2188 381.0037 349565.9379 -1.9844 -2.0803 PRESSURE: 47797500 636.252 138.321 168.552 138.321 273.769 -333.606 168.552 -333.606 485.158 GPRESSURE: 47797500 703.466 65.478 108.128 144.663 430.36 -356.84 107.554 -210.876 370.697 PRESSAVG: 47797500 40.1667 -38.4933 -38.9696 -38.4933 -5.40726 -14.6717 -38.9696 -14.6717 -25.3384 GPRESSAVG: 47797500 40.2627 -38.4667 -35.4229 -37.5665 -6.16383 -15.4377 -39.3721 -13.0096 -26.2391 TIMING: 47797500 CPU: 88290.1, 0.00971682/step Wall: 88290.1, 0.00971682/step, 5.94481 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47797500 1887.9833 10306.0752 6846.3761 98.4344 -81593.7975 765.3655 0.0000 0.0000 24292.6783 -37396.8847 308.7145 -61689.5630 -37223.8947 309.3376 465.0598 501.5075 350664.7571 3.1404 2.6199 LDB: ============= START OF LOAD BALANCING ============== 88294.3 LDB: ============== END OF LOAD BALANCING =============== 88294.3 LDB: =============== DONE WITH MIGRATION ================ 88294.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88294.7 LDB: Largest compute 2514 load 0.043839 is 13.3% of average load 0.330092 LDB: Average compute 0.012464 is 3.8% of average load 0.330092 LDB: TIME 88294.7 LOAD: AVG 0.330092 MAX 0.354939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88294.7 LOAD: AVG 0.330092 MAX 0.354939 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88294.7 LOAD: AVG 0.330092 MAX 0.349267 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88294.7 LDB: =============== DONE WITH MIGRATION ================ 88294.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47798000 214.545 -132.612 104.502 -132.612 64.4269 246.982 104.502 246.982 -131.605 GPRESSURE: 47798000 278.747 -358.294 -2.71681 -45.7606 -57.0883 219.684 194.513 133.294 -119.943 PRESSAVG: 47798000 27.2785 16.6304 -6.57159 16.6304 0.735807 -59.1382 -6.57159 -59.1382 19.1713 GPRESSAVG: 47798000 29.0967 17.2143 -7.9051 17.8741 0.543901 -57.3678 -6.51644 -58.7916 18.0481 TIMING: 47798000 CPU: 88295, 0.00975395/step Wall: 88295, 0.00975395/step, 5.96617 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47798000 1882.2467 10409.9859 6906.1637 102.9436 -81478.1474 588.9037 0.0000 0.0000 24566.0883 -37021.8154 312.1890 -61587.9037 -36837.1064 309.7480 49.1223 33.9050 350336.8484 15.7285 15.8962 PRESSURE: 47798500 -537.873 379.204 -458.915 379.204 253.169 -71.9751 -458.915 -71.9751 204.032 GPRESSURE: 47798500 -600.26 346.162 -478.955 253.859 337.032 85.3987 -400.189 -77.4594 179.019 PRESSAVG: 47798500 -55.1844 4.39354 -70.79 4.39354 96.8871 -10.4758 -70.79 -10.4758 -27.107 GPRESSAVG: 47798500 -54.7123 6.74862 -70.9477 2.62109 97.0244 -10.9325 -71.2555 -11.5462 -27.7378 TIMING: 47798500 CPU: 88299.9, 0.00971785/step Wall: 88299.9, 0.00971784/step, 5.94273 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47798500 1920.8757 10462.0568 6833.6076 88.0610 -81547.8644 514.2873 0.0000 0.0000 24385.2627 -37343.7134 309.8911 -61728.9762 -37154.8212 309.9921 -26.8907 -28.0697 349682.8942 4.8652 4.8581 PRESSURE: 47799000 -276.645 -177.39 149.188 -177.39 -348.471 -67.0483 149.188 -67.0483 587.812 GPRESSURE: 47799000 -120.635 -187.696 135.568 -290.242 -257.076 -35.3473 133.064 33.173 420.514 PRESSAVG: 47799000 -55.3951 -11.161 -57.6122 -11.161 36.8362 31.5588 -57.6122 31.5588 -7.63174 GPRESSAVG: 47799000 -57.3547 -12.3799 -57.5249 -9.71778 38.4609 32.4962 -56.9929 30.975 -7.05982 TIMING: 47799000 CPU: 88304.7, 0.00974415/step Wall: 88304.7, 0.00974415/step, 5.95746 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47799000 1883.1390 10580.3872 6883.4145 91.6532 -81805.8321 770.1549 0.0000 0.0000 24237.3506 -37359.7327 308.0114 -61597.0833 -37189.2911 309.4999 -12.4348 14.2677 348620.6627 -8.7302 -8.6512 LDB: ============= START OF LOAD BALANCING ============== 88309.8 LDB: ============== END OF LOAD BALANCING =============== 88309.8 LDB: =============== DONE WITH MIGRATION ================ 88309.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88310.2 LDB: Largest compute 2514 load 0.044060 is 13.3% of average load 0.332377 LDB: Average compute 0.012535 is 3.8% of average load 0.332377 LDB: TIME 88310.2 LOAD: AVG 0.332377 MAX 0.359258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88310.2 LOAD: AVG 0.332377 MAX 0.359258 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88310.2 LOAD: AVG 0.332377 MAX 0.351901 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88310.2 LDB: =============== DONE WITH MIGRATION ================ 88310.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47799500 52.5063 109.491 -188.836 109.491 213.948 209.24 -188.836 209.24 175.561 GPRESSURE: 47799500 -23.658 157.802 -273.558 139.898 238.609 170.003 -174.734 269.679 253.299 PRESSAVG: 47799500 40.3771 -78.215 -106.653 -78.215 6.02657 -11.6086 -106.653 -11.6086 -3.91402 GPRESSAVG: 47799500 40.7778 -75.3776 -106.95 -79.1822 4.58327 -11.7559 -106.648 -11.4991 -3.03588 TIMING: 47799500 CPU: 88309.6, 0.00972834/step Wall: 88309.6, 0.00972834/step, 5.94645 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47799500 1850.5765 10437.0395 6830.0002 89.1974 -81961.8243 867.9340 0.0000 0.0000 24287.3225 -37599.7542 308.6465 -61887.0767 -37422.6901 308.6797 147.3386 156.0833 348800.9523 14.1632 14.1084 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 234.047 -65.5898 -313.383 -65.5898 143.687 193.822 -313.383 193.822 -98.3501 GPRESSURE: 47800000 362.576 -49.146 -487.733 159.573 76.0712 100.32 -123.018 209.565 -148.611 PRESSAVG: 47800000 20.75 -43.5283 -83.8639 -43.5283 50.863 -19.6974 -83.8639 -19.6974 5.68951 GPRESSAVG: 47800000 22.4549 -43.4855 -83.3772 -43.5771 49.1629 -18.6235 -85.3058 -18.6807 5.47817 TIMING: 47800000 CPU: 88314.5, 0.00980285/step Wall: 88314.5, 0.00980286/step, 5.99063 hours remaining, 3952.136719 MB of memory 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 1922.6893 10395.9317 6819.3887 92.3301 -81764.5330 685.0029 0.0000 0.0000 24349.9505 -37499.2397 309.4423 -61849.1902 -37314.8545 308.4001 93.1282 96.6787 348520.9317 25.7675 25.6987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47800000 PRESSURE: 47800500 257.337 -332.959 -24.2602 -332.959 -39.486 -163.102 -24.2602 -163.102 178.071 GPRESSURE: 47800500 405.294 -295.221 -84.0624 -427.425 -164.027 -349.386 61.5505 -65.5095 232.487 PRESSAVG: 47800500 -28.0749 -38.4111 -67.2938 -38.4111 32.3238 -30.3535 -67.2938 -30.3535 17.512 GPRESSAVG: 47800500 -27.0209 -37.3852 -68.9181 -37.6623 33.7026 -31.8556 -68.2247 -29.0395 17.7938 TIMING: 47800500 CPU: 88319.4, 0.00981367/step Wall: 88319.4, 0.00981367/step, 5.99588 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47800500 1914.8426 10472.6455 6874.1108 100.5644 -81424.4007 610.2888 0.0000 0.0000 24223.0259 -37228.9227 307.8294 -61451.9485 -37062.6897 309.7688 131.9740 157.9183 351127.7604 7.2536 8.1585 LDB: ============= START OF LOAD BALANCING ============== 88325.5 LDB: ============== END OF LOAD BALANCING =============== 88325.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88325.5 LDB: ============= START OF LOAD BALANCING ============== 88325.9 LDB: Largest compute 95 load 0.044989 is 13.6% of average load 0.331965 LDB: Average compute 0.012489 is 3.8% of average load 0.331965 LDB: TIME 88325.9 LOAD: AVG 0.331965 MAX 0.355321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88325.9 LOAD: AVG 0.331965 MAX 0.355321 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88325.9 LOAD: AVG 0.331965 MAX 0.351073 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88325.9 LDB: =============== DONE WITH MIGRATION ================ 88325.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47801000 -520.704 -112.305 50.7598 -112.305 -59.7503 -127.645 50.7598 -127.645 45.4965 GPRESSURE: 47801000 -270.085 -90.7625 125.866 -167.815 -113.187 -189.085 -198.214 -71.3353 -57.8358 PRESSAVG: 47801000 67.412 -24.1686 -4.22821 -24.1686 -54.5464 -54.5888 -4.22821 -54.5888 -1.35237 GPRESSAVG: 47801000 66.8076 -26.3677 -1.96663 -22.5191 -54.8351 -55.0993 -5.58321 -53.2352 -0.269666 TIMING: 47801000 CPU: 88324.3, 0.00980229/step Wall: 88324.3, 0.00980229/step, 5.98757 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47801000 1902.8965 10458.9342 6872.7910 94.0719 -81657.2928 658.5965 0.0000 0.0000 24442.1304 -37227.8724 310.6138 -61670.0028 -37046.6450 310.5593 -178.3194 -147.0359 350018.6683 3.8378 3.9009 PRESSURE: 47801500 -144.503 4.3887 -39.6394 4.3887 -214.292 124.97 -39.6394 124.97 -438.828 GPRESSURE: 47801500 -21.5754 -12.8837 14.5836 -64.6587 -267.374 29.2005 151.681 -9.01147 -472.56 PRESSAVG: 47801500 38.6807 -1.61666 4.20997 -1.61666 -4.76743 8.62855 4.20997 8.62855 20.2872 GPRESSAVG: 47801500 39.0192 0.536209 4.92542 -3.51983 -4.91951 10.2124 2.85482 6.68088 20.2869 TIMING: 47801500 CPU: 88329.2, 0.00977269/step Wall: 88329.2, 0.00977269/step, 5.96813 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47801500 1903.1397 10348.2785 6815.4220 97.8622 -81817.7204 511.9150 0.0000 0.0000 24484.8345 -37656.2686 311.1565 -62141.1031 -37466.9054 309.5328 -265.8742 -253.8366 349531.8907 18.0668 18.1289 PRESSURE: 47802000 198.253 -129.493 46.7541 -129.493 348.671 241.973 46.7541 241.973 560.069 GPRESSURE: 47802000 131.224 -84.5021 172.845 -50.8805 347.541 34.5993 169 202.17 633.7 PRESSAVG: 47802000 -74.9156 -28.0636 -76.1187 -28.0636 -12.7123 15.4463 -76.1187 15.4463 7.43499 GPRESSAVG: 47802000 -75.6372 -29.4426 -76.4264 -26.471 -13.2958 14.9209 -75.3356 15.6157 7.05333 TIMING: 47802000 CPU: 88334.1, 0.00973527/step Wall: 88334.1, 0.00973527/step, 5.94392 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47802000 1880.2368 10449.9886 6826.6205 90.2019 -81670.0508 599.3503 0.0000 0.0000 24308.3388 -37515.3138 308.9135 -61823.6527 -37346.9783 308.3775 368.9977 370.8216 350459.1269 -26.7310 -27.2932 PRESSURE: 47802500 -404.877 -295.79 -430.741 -295.79 -355.6 124.061 -430.741 124.061 -853.267 GPRESSURE: 47802500 -417.912 -357.627 -351.249 28.9834 -378.042 140.744 -295.352 213.325 -797.806 PRESSAVG: 47802500 -23.2457 -30.4097 -66.6176 -30.4097 7.39314 -30.8807 -66.6176 -30.8807 -32.8233 GPRESSAVG: 47802500 -23.4367 -31.4645 -66.0578 -30.1074 6.42118 -33.5571 -67.1746 -30.5364 -33.3928 TIMING: 47802500 CPU: 88339, 0.00982109/step Wall: 88339, 0.00982109/step, 5.99495 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47802500 1903.2137 10392.0668 6831.3016 92.7165 -81225.0411 189.1431 0.0000 0.0000 24303.0162 -37513.5831 308.8459 -61816.5994 -37336.1284 309.1586 -537.9146 -531.2534 349329.8053 -16.2253 -16.8028 LDB: ============= START OF LOAD BALANCING ============== 88341.2 LDB: ============== END OF LOAD BALANCING =============== 88341.2 LDB: =============== DONE WITH MIGRATION ================ 88341.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88341.6 LDB: Largest compute 100 load 0.043208 is 13.0% of average load 0.331703 LDB: Average compute 0.012487 is 3.8% of average load 0.331703 LDB: TIME 88341.6 LOAD: AVG 0.331703 MAX 0.362761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88341.6 LOAD: AVG 0.331703 MAX 0.362761 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88341.6 LOAD: AVG 0.331703 MAX 0.350885 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88341.6 LDB: =============== DONE WITH MIGRATION ================ 88341.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47803000 -309.291 14.684 -460.087 14.684 -14.1802 196.608 -460.087 196.608 275.131 GPRESSURE: 47803000 -353.102 62.905 -501.352 -28.1459 48.3723 224.637 -354.205 82.3931 287.787 PRESSAVG: 47803000 -25.589 -9.24808 -123.176 -9.24808 24.178 23.5875 -123.176 23.5875 21.4216 GPRESSAVG: 47803000 -25.3261 -10.1849 -125.453 -9.4766 22.7366 23.3084 -121.101 23.2333 22.1077 TIMING: 47803000 CPU: 88343.9, 0.00979793/step Wall: 88343.9, 0.00979793/step, 5.97946 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47803000 1884.5538 10423.7117 6813.6122 80.9851 -81473.8017 660.8313 0.0000 0.0000 24508.9954 -37101.1121 311.4635 -61610.1075 -36922.9986 309.6215 -16.1133 -5.6475 350345.0465 6.6702 6.5061 PRESSURE: 47803500 -81.4789 165.01 -44.8698 165.01 -19.4113 -754.811 -44.8698 -754.811 -682.006 GPRESSURE: 47803500 -68.8131 205.128 9.77685 198.384 -92.9205 -699.603 -95.6596 -615.112 -537.772 PRESSAVG: 47803500 -24.7306 -46.0739 -46.4904 -46.0739 21.6542 39.6141 -46.4904 39.6141 -20.0236 GPRESSAVG: 47803500 -23.9206 -46.4994 -46.921 -45.6695 21.1793 40.7198 -46.4033 38.4394 -17.3425 TIMING: 47803500 CPU: 88348.8, 0.00978856/step Wall: 88348.8, 0.00978856/step, 5.97238 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47803500 1967.6750 10360.8689 6812.4613 88.9056 -81442.2040 627.7913 0.0000 0.0000 24397.4687 -37187.0332 310.0462 -61584.5019 -37009.4927 310.1088 -260.9653 -233.1685 350640.2479 -7.7000 -6.6946 PRESSURE: 47804000 804.035 2.52735 173.37 2.52735 -54.4873 195.73 173.37 195.73 10.8029 GPRESSURE: 47804000 731.786 -253.835 232.848 -183.068 66.1761 214.346 71.7587 -24.7956 21.1696 PRESSAVG: 47804000 46.8502 -34.8972 -69.8903 -34.8972 7.51312 47.2391 -69.8903 47.2391 25.9271 GPRESSAVG: 47804000 46.1959 -36.7458 -71.5279 -34.2436 6.5806 46.4316 -68.8914 46.4013 25.3276 TIMING: 47804000 CPU: 88353.7, 0.00980938/step Wall: 88353.7, 0.00980938/step, 5.98372 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47804000 1880.5286 10455.6458 6871.9638 95.1305 -81637.5146 720.1304 0.0000 0.0000 24272.5175 -37341.5979 308.4583 -61614.1154 -37149.2085 310.1491 253.4501 273.0438 349068.4884 26.7634 26.0347 LDB: ============= START OF LOAD BALANCING ============== 88356.8 LDB: ============== END OF LOAD BALANCING =============== 88356.8 LDB: =============== DONE WITH MIGRATION ================ 88356.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88357.2 LDB: Largest compute 95 load 0.043208 is 13.1% of average load 0.330721 LDB: Average compute 0.012452 is 3.8% of average load 0.330721 LDB: TIME 88357.2 LOAD: AVG 0.330721 MAX 0.352546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88357.2 LOAD: AVG 0.330721 MAX 0.352546 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88357.2 LOAD: AVG 0.330721 MAX 0.349375 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88357.2 LDB: =============== DONE WITH MIGRATION ================ 88357.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47804500 -182.179 -39.0472 -134.463 -39.0472 3.55014 -266.835 -134.463 -266.835 639.731 GPRESSURE: 47804500 -133.176 -105.131 -115.3 -291.973 4.12676 -292.401 -313.595 -219.815 639.415 PRESSAVG: 47804500 -11.2861 9.3609 -57.5554 9.3609 -6.20004 -8.23847 -57.5554 -8.23847 -2.16271 GPRESSAVG: 47804500 -10.3724 7.57156 -57.7831 9.76961 -5.64624 -8.81153 -57.0548 -6.37919 -1.92679 TIMING: 47804500 CPU: 88358.6, 0.00979296/step Wall: 88358.6, 0.00979296/step, 5.97234 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47804500 1914.1147 10464.7638 6842.4922 85.0668 -81686.0536 725.7928 0.0000 0.0000 24426.0660 -37227.7573 310.4096 -61653.8233 -37052.0078 310.4439 153.7007 170.1218 350021.4595 -6.5496 -5.9818 WRITING COORDINATES TO DCD FILE AT STEP 47805000 WRITING COORDINATES TO RESTART FILE AT STEP 47805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47805000 50.4908 162.115 242.948 162.115 -190.05 -397.137 242.948 -397.137 -115.977 GPRESSURE: 47805000 -37.3209 214.03 141.588 228.038 -72.3527 -236.8 210.199 -385.419 -99.2855 PRESSAVG: 47805000 40.5376 41.403 -13.8335 41.403 -29.845 10.3107 -13.8335 10.3107 37.1674 GPRESSAVG: 47805000 41.9539 43.9027 -13.902 42.2496 -30.9646 10.2886 -15.6045 10.5693 36.3296 TIMING: 47805000 CPU: 88363.5, 0.00986198/step Wall: 88363.5, 0.00986198/step, 6.01307 hours remaining, 3952.136719 MB of memory 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 1927.5471 10578.9425 6842.3539 85.5845 -81761.3711 850.1268 0.0000 0.0000 24422.0397 -37054.7765 310.3585 -61476.8162 -36874.3539 311.3018 -85.1786 -69.6530 351065.1966 15.9533 15.7730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47805000 PRESSURE: 47805500 -104.626 -100.051 -317.79 -100.051 -121.941 -114.698 -317.79 -114.698 -122.227 GPRESSURE: 47805500 -291.21 -153.14 -152.952 -83.7009 150.588 -224.705 -204.875 27.76 -157.697 PRESSAVG: 47805500 56.8655 37.7003 20.6693 37.7003 -17.3553 -10.5625 20.6693 -10.5625 -30.1274 GPRESSAVG: 47805500 56.8712 36.5523 19.6338 38.3643 -17.1539 -11.0655 22.4158 -11.6172 -30.4744 TIMING: 47805500 CPU: 88368.4, 0.00970958/step Wall: 88368.4, 0.00970958/step, 5.9188 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47805500 1859.9675 10505.2585 6867.5893 86.0273 -81576.6230 670.8842 0.0000 0.0000 24654.7594 -36932.1367 313.3159 -61586.8962 -36759.3692 312.2802 -116.2647 -99.4396 348470.2447 3.1276 3.0810 LDB: ============= START OF LOAD BALANCING ============== 88372.5 LDB: ============== END OF LOAD BALANCING =============== 88372.5 LDB: =============== DONE WITH MIGRATION ================ 88372.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88372.9 LDB: Largest compute 95 load 0.042737 is 12.9% of average load 0.330617 LDB: Average compute 0.012485 is 3.8% of average load 0.330617 LDB: TIME 88372.9 LOAD: AVG 0.330617 MAX 0.357469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88372.9 LOAD: AVG 0.330617 MAX 0.357469 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88372.9 LOAD: AVG 0.330617 MAX 0.348036 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88372.9 LDB: =============== DONE WITH MIGRATION ================ 88372.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47806000 68.8614 223.232 114.083 223.232 433.312 34.5925 114.083 34.5925 500.86 GPRESSURE: 47806000 122.557 137.284 82.8902 184.337 516.242 57.3925 139.985 111.767 348.777 PRESSAVG: 47806000 23.6038 76.6885 -50.2437 76.6885 -22.4487 62.0923 -50.2437 62.0923 11.5301 GPRESSAVG: 47806000 25.7034 77.1743 -50.9204 75.0653 -23.2519 61.7919 -48.5624 60.0576 9.63129 TIMING: 47806000 CPU: 88373.2, 0.00977191/step Wall: 88373.2, 0.00977191/step, 5.95544 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47806000 1899.8518 10475.0433 6889.7977 89.9447 -81538.2040 791.1492 0.0000 0.0000 24413.5168 -36978.9005 310.2501 -61392.4173 -36800.5239 312.1268 334.3444 329.1923 349666.8666 4.2284 4.0276 PRESSURE: 47806500 210.708 102.791 -220.106 102.791 108.784 345.633 -220.106 345.633 -41.8893 GPRESSURE: 47806500 177.942 124.066 -229.119 34.2192 52.8766 508.011 -139.129 312.837 131.559 PRESSAVG: 47806500 5.03174 0.130223 -13.4047 0.130223 -13.0341 4.49536 -13.4047 4.49536 -19.6779 GPRESSAVG: 47806500 3.45426 0.746265 -12.0075 -1.49618 -12.9811 4.17592 -15.6851 6.17099 -18.1308 TIMING: 47806500 CPU: 88378.1, 0.00978336/step Wall: 88378.1, 0.00978336/step, 5.96106 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47806500 1910.2443 10482.5543 6865.2146 77.5060 -81477.6219 754.5901 0.0000 0.0000 24553.9036 -36833.6090 312.0342 -61387.5126 -36646.8220 311.1283 92.5343 120.7927 350245.1571 -9.2268 -9.2192 PRESSURE: 47807000 914.937 109.785 -199.642 109.785 664.906 187.864 -199.642 187.864 17.506 GPRESSURE: 47807000 911.21 1.42666 -206.109 157.036 661.199 166.766 -165.341 62.1158 108.503 PRESSAVG: 47807000 85.8323 -24.3605 34.5624 -24.3605 -79.9295 12.8124 34.5624 12.8124 -15.4791 GPRESSAVG: 47807000 84.7981 -25.3362 34.0638 -24.9883 -79.1163 10.8792 37.1807 11.4239 -15.6834 TIMING: 47807000 CPU: 88383, 0.00969763/step Wall: 88383, 0.00969763/step, 5.90747 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47807000 1885.1712 10311.1617 6841.2722 86.7289 -81588.0559 1013.1257 0.0000 0.0000 24426.5082 -37024.0880 310.4152 -61450.5962 -36842.6879 311.7341 532.4497 560.3040 351421.2309 -3.1921 -3.3339 LDB: ============= START OF LOAD BALANCING ============== 88388.1 LDB: ============== END OF LOAD BALANCING =============== 88388.1 LDB: =============== DONE WITH MIGRATION ================ 88388.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88388.5 LDB: Largest compute 2514 load 0.046063 is 14.0% of average load 0.329432 LDB: Average compute 0.012451 is 3.8% of average load 0.329432 LDB: TIME 88388.5 LOAD: AVG 0.329432 MAX 0.360535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88388.5 LOAD: AVG 0.329432 MAX 0.360535 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88388.5 LOAD: AVG 0.329432 MAX 0.34894 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88388.5 LDB: =============== DONE WITH MIGRATION ================ 88388.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47807500 590.287 -91.9018 36.5844 -91.9018 165.088 421.887 36.5844 421.887 13.2471 GPRESSURE: 47807500 652.844 -73.2846 122.352 -158.834 82.9028 530.133 62.0805 399.859 99.0478 PRESSAVG: 47807500 -23.0873 -6.72635 0.474559 -6.72635 10.9056 27.1333 0.474559 27.1333 8.07042 GPRESSAVG: 47807500 -20.4862 -7.45807 3.50045 -5.73232 8.50383 26.8054 0.254936 28.802 10.6045 TIMING: 47807500 CPU: 88387.9, 0.00974104/step Wall: 88387.9, 0.00974103/step, 5.93256 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47807500 1887.8785 10503.3034 6903.4733 93.0361 -81401.4316 664.9274 0.0000 0.0000 24293.0763 -37055.7365 308.7196 -61348.8128 -36877.1280 311.1119 256.2071 278.2649 350238.9674 -1.3704 -0.4593 PRESSURE: 47808000 -138.224 -340.428 86.0609 -340.428 123.246 97.2218 86.0609 97.2218 -216.758 GPRESSURE: 47808000 -217.247 -307.931 -0.191335 -287.22 253.249 154.172 -95.5042 132.146 -171.527 PRESSAVG: 47808000 -4.47953 14.7156 70.6415 14.7156 35.181 -27.3428 70.6415 -27.3428 -14.867 GPRESSAVG: 47808000 -2.70939 15.3348 69.4035 13.4843 33.9565 -24.7237 71.3186 -27.6145 -15.2962 TIMING: 47808000 CPU: 88392.7, 0.00967807/step Wall: 88392.7, 0.00967807/step, 5.89287 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47808000 1876.5141 10355.2499 6876.8226 95.9642 -81514.9324 608.4410 0.0000 0.0000 24202.5817 -37499.3590 307.5696 -61701.9406 -37314.4754 309.3952 -77.2454 -45.1749 350183.9811 5.2782 5.3169 PRESSURE: 47808500 296.348 -138.012 -35.7563 -138.012 377.465 37.8521 -35.7563 37.8521 920.627 GPRESSURE: 47808500 402.606 -224.326 -78.5166 -241.625 304.078 188.443 -103.396 51.3614 983.009 PRESSAVG: 47808500 -4.34184 -14.9183 73.8372 -14.9183 3.54671 -33.6446 73.8372 -33.6446 -7.20586 GPRESSAVG: 47808500 -6.8625 -16.517 74.5669 -14.3501 6.94948 -35.0116 73.4631 -34.2927 -6.17371 TIMING: 47808500 CPU: 88397.6, 0.00972044/step Wall: 88397.6, 0.00972044/step, 5.91732 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47808500 1808.6123 10136.4316 6893.9049 84.9270 -81933.8153 1065.8445 0.0000 0.0000 24591.0154 -37353.0795 312.5058 -61944.0950 -37167.0792 308.0669 531.4799 563.2312 349373.0930 -2.6670 -2.0289 LDB: ============= START OF LOAD BALANCING ============== 88403.6 LDB: ============== END OF LOAD BALANCING =============== 88403.6 LDB: =============== DONE WITH MIGRATION ================ 88403.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88404 LDB: Largest compute 95 load 0.043044 is 13.1% of average load 0.329553 LDB: Average compute 0.012442 is 3.8% of average load 0.329553 LDB: TIME 88404 LOAD: AVG 0.329553 MAX 0.35517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88404 LOAD: AVG 0.329553 MAX 0.35517 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88404 LOAD: AVG 0.329553 MAX 0.34901 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88404 LDB: =============== DONE WITH MIGRATION ================ 88404 Info: useSync: 1 useProxySync: 0 PRESSURE: 47809000 -253.041 94.5382 258.568 94.5382 -292.256 -21.6381 258.568 -21.6381 116.518 GPRESSURE: 47809000 -96.2739 173.957 157.5 -33.0517 -226.893 -40.8058 290.382 -240.39 -93.6292 PRESSAVG: 47809000 18.5333 7.34306 -54.1826 7.34306 -48.2375 20.2657 -54.1826 20.2657 -17.179 GPRESSAVG: 47809000 18.1198 8.09527 -52.9005 6.33066 -47.5315 19.6918 -53.5511 19.5396 -17.752 TIMING: 47809000 CPU: 88402.4, 0.00968048/step Wall: 88402.4, 0.00968048/step, 5.89165 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47809000 1932.4245 10424.9229 6852.4890 86.1402 -81358.6448 590.6253 0.0000 0.0000 24246.0360 -37226.0069 308.1218 -61472.0429 -37050.0036 308.3626 -142.9264 -138.9321 352133.6473 -15.6277 -15.7213 PRESSURE: 47809500 584.093 -76.6476 -88.3421 -76.6476 297.563 115.645 -88.3421 115.645 -203.28 GPRESSURE: 47809500 513.407 56.3846 -104.687 40.514 329.388 51.794 -47.7074 94.5233 -149.382 PRESSAVG: 47809500 -8.62175 -2.50074 50.8898 -2.50074 -71.8309 -0.319185 50.8898 -0.319185 4.48423 GPRESSAVG: 47809500 -6.69056 -2.25669 48.745 -0.94557 -70.8889 -0.449903 51.5923 1.03952 3.48356 TIMING: 47809500 CPU: 88407.2, 0.00970881/step Wall: 88407.2, 0.00970881/step, 5.90754 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47809500 1896.2805 10437.9725 6876.7850 85.6518 -81200.1477 710.9015 0.0000 0.0000 24370.8583 -36821.6981 309.7080 -61192.5564 -36644.9243 310.4543 226.1254 231.1376 351250.5345 -25.3228 -24.6986 WRITING COORDINATES TO DCD FILE AT STEP 47810000 WRITING COORDINATES TO RESTART FILE AT STEP 47810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47810000 30.2864 -444.653 -166.135 -444.653 -31.7881 -215.908 -166.135 -215.908 -350.878 GPRESSURE: 47810000 47.8048 -247.558 -232.227 -190.775 -12.2803 -301.827 -8.37318 -62.2124 -269.198 PRESSAVG: 47810000 63.4309 -3.89996 6.55519 -3.89996 -102.428 -42.0478 6.55519 -42.0478 -26.7294 GPRESSAVG: 47810000 62.3807 -4.21411 5.91528 -2.20825 -103.957 -41.6739 7.5272 -42.6024 -25.9707 TIMING: 47810000 CPU: 88412.1, 0.00966814/step Wall: 88412.1, 0.00966814/step, 5.88145 hours remaining, 3952.136719 MB of memory 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 1931.3329 10433.7316 6853.3795 85.6425 -81429.7388 653.9587 0.0000 0.0000 24246.1418 -37225.5518 308.1231 -61471.6936 -37051.3946 310.9385 -117.4598 -77.8912 352146.7358 -21.9090 -22.5155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47810000 WRITING VELOCITIES TO RESTART FILE AT STEP 47810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47810500 -803.687 157.983 -55.1018 157.983 -274.944 360.203 -55.1018 360.203 -298.492 GPRESSURE: 47810500 -749.853 43.9271 -87.3275 262.853 -143.461 445.613 -177.323 281.583 -433.507 PRESSAVG: 47810500 -16.0702 -20.664 -73.1306 -20.664 5.41201 -53.816 -73.1306 -53.816 8.88757 GPRESSAVG: 47810500 -16.1562 -21.4931 -72.1378 -19.0266 4.63383 -54.3834 -73.2306 -51.9219 9.11685 TIMING: 47810500 CPU: 88417, 0.00974388/step Wall: 88417, 0.00974388/step, 5.92618 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47810500 1926.8610 10294.6775 6821.5586 90.2013 -81690.8366 554.3386 0.0000 0.0000 24427.7783 -37575.4213 310.4314 -62003.1996 -37404.1561 309.1120 -459.0410 -442.2740 350538.1005 -0.5902 -0.8018 LDB: ============= START OF LOAD BALANCING ============== 88419.1 LDB: ============== END OF LOAD BALANCING =============== 88419.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88419.1 LDB: ============= START OF LOAD BALANCING ============== 88419.5 LDB: Largest compute 2614 load 0.043909 is 13.3% of average load 0.330429 LDB: Average compute 0.012450 is 3.8% of average load 0.330429 LDB: TIME 88419.5 LOAD: AVG 0.330429 MAX 0.354224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88419.5 LOAD: AVG 0.330429 MAX 0.354224 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88419.5 LOAD: AVG 0.330429 MAX 0.349904 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88419.5 LDB: =============== DONE WITH MIGRATION ================ 88419.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47811000 161.177 -12.425 -83.3604 -12.425 -6.5904 -116.272 -83.3604 -116.272 201.556 GPRESSURE: 47811000 324.645 89.5249 45.1552 -21.076 -26.9602 -10.5941 64.6547 -136.418 188.765 PRESSAVG: 47811000 43.6243 -3.61369 -11.0171 -3.61369 20.7636 13.9165 -11.0171 13.9165 4.55136 GPRESSAVG: 47811000 42.6267 -2.21614 -10.0523 -2.63188 21.9519 14.0685 -12.417 11.6858 5.68674 TIMING: 47811000 CPU: 88421.8, 0.00970901/step Wall: 88421.8, 0.00970901/step, 5.90361 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47811000 1880.8451 10506.8397 6881.7457 90.8224 -81529.8784 611.3230 0.0000 0.0000 24271.9899 -37286.3126 308.4516 -61558.3025 -37114.7066 309.4617 118.7143 162.1499 350868.2753 22.9798 23.4218 PRESSURE: 47811500 -716.515 -179.24 -360.012 -179.24 358.943 95.656 -360.012 95.656 361.201 GPRESSURE: 47811500 -572.609 -98.1708 -284.186 -139.281 300.945 -82.0357 -37.1312 -26.2776 289.222 PRESSAVG: 47811500 14.9148 -54.0999 -12.7261 -54.0999 -27.2562 25.4057 -12.7261 25.4057 25.4961 GPRESSAVG: 47811500 15.5109 -55.035 -12.8709 -53.4539 -28.4334 24.9306 -13.9539 25.6404 27.7638 TIMING: 47811500 CPU: 88426.6, 0.00964686/step Wall: 88426.6, 0.00964686/step, 5.86448 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47811500 1866.0273 10366.8817 6833.2340 95.5675 -81665.4208 694.6419 0.0000 0.0000 24267.1289 -37541.9394 308.3898 -61809.0683 -37361.9873 308.4488 1.2095 5.8526 349808.4686 4.3849 4.9471 PRESSURE: 47812000 403.232 -327.227 25.1543 -327.227 -240.136 -18.7408 25.1543 -18.7408 -38.8051 GPRESSURE: 47812000 446.434 -245.052 6.80896 -451.703 -156.34 -192.685 56.8298 50.9326 5.66194 PRESSAVG: 47812000 24.669 -63.4347 -1.11852 -63.4347 -36.699 -74.5774 -1.11852 -74.5774 -3.45198 GPRESSAVG: 47812000 25.2398 -63.9371 -2.34862 -64.3017 -34.8398 -74.653 -1.76472 -73.239 -2.63419 TIMING: 47812000 CPU: 88431.5, 0.00966643/step Wall: 88431.5, 0.00966643/step, 5.87504 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47812000 1853.5525 10382.2242 6822.6058 91.2740 -81683.3949 560.4121 0.0000 0.0000 24166.3786 -37806.9477 307.1095 -61973.3263 -37626.6843 307.5803 41.4304 98.5854 351011.0628 -5.1606 -4.0781 LDB: ============= START OF LOAD BALANCING ============== 88434.6 LDB: ============== END OF LOAD BALANCING =============== 88434.6 LDB: =============== DONE WITH MIGRATION ================ 88434.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88435 LDB: Largest compute 95 load 0.044585 is 13.5% of average load 0.329256 LDB: Average compute 0.012444 is 3.8% of average load 0.329256 LDB: TIME 88435 LOAD: AVG 0.329256 MAX 0.34837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88435 LOAD: AVG 0.329256 MAX 0.34837 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88435 LOAD: AVG 0.329256 MAX 0.34837 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88435 LDB: =============== DONE WITH MIGRATION ================ 88435 Info: useSync: 1 useProxySync: 0 PRESSURE: 47812500 -50.2886 -14.0186 133.029 -14.0186 55.129 31.4306 133.029 31.4306 -119.156 GPRESSURE: 47812500 24.6659 -18.5145 64.6666 -27.8528 93.7214 -45.949 101.27 270.455 -111.019 PRESSAVG: 47812500 46.0105 -37.8829 -47.8099 -37.8829 -40.3775 -13.1153 -47.8099 -13.1153 -15.3581 GPRESSAVG: 47812500 45.1008 -37.8622 -48.8582 -35.1261 -40.7791 -13.9126 -48.6545 -12.985 -13.7474 TIMING: 47812500 CPU: 88436.3, 0.00965285/step Wall: 88436.3, 0.00965285/step, 5.86544 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47812500 1876.2867 10434.1580 6858.4418 89.2614 -81449.1718 568.0344 0.0000 0.0000 24230.6277 -37392.3618 307.9260 -61622.9895 -37221.5647 307.4376 -38.1051 2.4561 351057.5987 -3.2417 -3.1419 PRESSURE: 47813000 -303.032 73.369 139.685 73.369 298.329 -76.3712 139.685 -76.3712 97.8289 GPRESSURE: 47813000 -254.653 -113.17 -2.03284 -112.496 259.245 -203.255 52.2691 76.2621 177.642 PRESSAVG: 47813000 -39.4756 -15.3676 1.5349 -15.3676 76.3942 -6.73324 1.5349 -6.73324 -4.70588 GPRESSAVG: 47813000 -38.6748 -14.6287 2.65728 -17.1237 78.0219 -6.97857 2.51208 -7.4429 -6.50531 TIMING: 47813000 CPU: 88441.2, 0.00971957/step Wall: 88441.2, 0.00971957/step, 5.90464 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47813000 1921.5024 10412.6554 6841.8940 97.6363 -81489.6066 699.3564 0.0000 0.0000 24133.7412 -37382.8208 306.6947 -61516.5620 -37205.9109 308.4500 31.0423 60.7446 350148.2064 10.7376 10.9473 PRESSURE: 47813500 433.189 272.845 306.804 272.845 -61.8723 81.3403 306.804 81.3403 236.167 GPRESSURE: 47813500 380.799 350.549 89.169 186.724 -22.9611 168.245 276.179 170.736 295.843 PRESSAVG: 47813500 -27.7352 26.4854 19.3006 26.4854 -39.4083 -28.1602 19.3006 -28.1602 -1.36836 GPRESSAVG: 47813500 -28.5518 25.4762 18.2617 25.1873 -38.0964 -29.3531 18.3581 -26.8262 -2.10522 TIMING: 47813500 CPU: 88446, 0.00968466/step Wall: 88446, 0.00968467/step, 5.88209 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47813500 1871.7160 10401.4583 6775.7617 89.5207 -81279.0898 534.8441 0.0000 0.0000 24415.0489 -37190.7401 310.2696 -61605.7890 -37016.2936 308.9617 202.4943 217.8937 350175.4706 -22.8373 -22.9178 LDB: ============= START OF LOAD BALANCING ============== 88450.1 LDB: ============== END OF LOAD BALANCING =============== 88450.1 LDB: =============== DONE WITH MIGRATION ================ 88450.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88450.5 LDB: Largest compute 2547 load 0.040568 is 12.3% of average load 0.330669 LDB: Average compute 0.012443 is 3.8% of average load 0.330669 LDB: TIME 88450.5 LOAD: AVG 0.330669 MAX 0.359854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88450.5 LOAD: AVG 0.330669 MAX 0.359854 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88450.5 LOAD: AVG 0.330669 MAX 0.349179 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88450.5 LDB: =============== DONE WITH MIGRATION ================ 88450.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47814000 -134.108 -232.667 225.273 -232.667 19.0035 53.3641 225.273 53.3641 -57.9267 GPRESSURE: 47814000 -65.9314 -225.083 227.266 -164.351 -51.5423 -57.7098 214.184 29.2184 18.7165 PRESSAVG: 47814000 15.2682 -45.9179 48.0544 -45.9179 -13.9137 -45.3371 48.0544 -45.3371 -27.956 GPRESSAVG: 47814000 17.1745 -46.2426 48.8365 -45.643 -15.793 -46.1077 47.5206 -47.4611 -27.0656 TIMING: 47814000 CPU: 88450.9, 0.00973756/step Wall: 88450.9, 0.00973756/step, 5.91286 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47814000 1897.8675 10508.0054 6863.7470 92.3152 -81437.3746 657.3469 0.0000 0.0000 24300.9918 -37117.1009 308.8202 -61418.0927 -36937.9465 310.2373 -57.6770 -32.9191 350922.1555 -8.8672 -8.5614 PRESSURE: 47814500 -428.725 104.682 -44.2917 104.682 39.4349 313.784 -44.2917 313.784 113.451 GPRESSURE: 47814500 -306.565 51.0731 24.1777 -7.1592 34.8207 288.04 -8.59324 326.04 86.8956 PRESSAVG: 47814500 8.64803 14.5616 -8.65533 14.5616 -1.61648 -13.668 -8.65533 -13.668 -36.706 GPRESSAVG: 47814500 9.32906 13.5463 -7.66328 15.2737 -2.66611 -13.022 -8.56762 -14.0351 -37.9821 TIMING: 47814500 CPU: 88455.7, 0.00971437/step Wall: 88455.7, 0.00971437/step, 5.89743 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47814500 1902.0161 10326.0349 6890.1473 96.7430 -81533.8073 645.5116 0.0000 0.0000 24469.7966 -37203.5577 310.9654 -61673.3544 -37030.3769 309.7476 -91.9463 -61.6161 349921.5783 -9.8915 -10.4397 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 34.9695 -34.9557 134.832 -34.9557 146.717 66.9134 134.832 66.9134 -252.511 GPRESSURE: 47815000 140.124 5.39319 86.1527 11.8918 124.95 -11.8923 166.016 -21.2383 -278.602 PRESSAVG: 47815000 57.4503 -12.8289 -24.6597 -12.8289 12.0675 19.8224 -24.6597 19.8224 -3.58321 GPRESSAVG: 47815000 56.6894 -13.7811 -26.6158 -14.6123 13.4062 20.1177 -24.8367 19.3285 -4.33089 TIMING: 47815000 CPU: 88460.7, 0.00987122/step Wall: 88460.7, 0.00987122/step, 5.99128 hours remaining, 3952.136719 MB of memory 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 1910.3499 10427.7526 6908.9116 88.4247 -81540.8754 568.6397 0.0000 0.0000 24422.5025 -37214.2944 310.3643 -61636.7969 -37045.9435 310.3368 -23.6081 -4.5092 350902.2258 21.9782 21.9216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47815000 LDB: ============= START OF LOAD BALANCING ============== 88465.8 LDB: ============== END OF LOAD BALANCING =============== 88465.8 LDB: =============== DONE WITH MIGRATION ================ 88465.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88466.2 LDB: Largest compute 100 load 0.042732 is 12.9% of average load 0.330732 LDB: Average compute 0.012431 is 3.8% of average load 0.330732 LDB: TIME 88466.2 LOAD: AVG 0.330732 MAX 0.358467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88466.2 LOAD: AVG 0.330732 MAX 0.358467 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88466.2 LOAD: AVG 0.330732 MAX 0.349613 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88466.2 LDB: =============== DONE WITH MIGRATION ================ 88466.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47815500 362.181 -346.448 40.1482 -346.448 258.005 200.795 40.1482 200.795 218.099 GPRESSURE: 47815500 364.324 -327.436 29.4481 -477.942 234.903 224.816 117.54 162.331 328.073 PRESSAVG: 47815500 45.6679 -1.17881 36.8725 -1.17881 -72.9435 52.455 36.8725 52.455 32.8095 GPRESSAVG: 47815500 46.8522 -0.32088 39.3694 -1.07775 -71.9659 50.6456 37.6358 54.0979 31.7072 TIMING: 47815500 CPU: 88465.6, 0.00987683/step Wall: 88465.6, 0.00987683/step, 5.99331 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47815500 1959.9042 10324.7774 6871.9874 79.2438 -81665.9611 735.6358 0.0000 0.0000 24296.0472 -37398.3653 308.7573 -61694.4125 -37226.1576 309.8268 279.4284 309.1001 349898.4733 1.8446 2.1978 PRESSURE: 47816000 -206.126 -226.907 0.183328 -226.907 715.051 -261.672 0.183328 -261.672 110.883 GPRESSURE: 47816000 0.460341 -371.033 -199.012 -188.679 578.686 -289.533 150.942 -146.921 72.9072 PRESSAVG: 47816000 37.2032 -18.532 -91.5721 -18.532 -40.2861 -16.1025 -91.5721 -16.1025 -17.9038 GPRESSAVG: 47816000 36.9052 -19.7829 -92.9334 -19.8154 -41.8854 -14.7113 -92.2128 -16.3416 -17.8585 TIMING: 47816000 CPU: 88470.4, 0.00962719/step Wall: 88470.4, 0.00962719/step, 5.8405 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47816000 1908.3416 10343.3766 6854.6122 88.6826 -81161.7677 419.9054 0.0000 0.0000 24388.3831 -37158.4661 309.9307 -61546.8492 -36983.8317 309.3687 206.6025 217.3511 350366.9744 -6.9956 -7.6129 PRESSURE: 47816500 105.767 -125.737 154.47 -125.737 -342.044 -53.6503 154.47 -53.6503 -199.522 GPRESSURE: 47816500 36.5861 -131.319 63.9041 114.026 -294.087 -67.9899 507.802 141.988 -156.122 PRESSAVG: 47816500 46.9786 39.4867 74.1684 39.4867 -70.637 10.4771 74.1684 10.4771 -18.846 GPRESSAVG: 47816500 47.6027 39.5311 73.3307 38.8717 -70.2156 12.5343 74.7299 10.6852 -19.2587 TIMING: 47816500 CPU: 88475.2, 0.00966339/step Wall: 88475.2, 0.00966338/step, 5.86111 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47816500 1911.8774 10408.3856 6870.8318 88.6401 -81574.5250 568.3370 0.0000 0.0000 24695.1511 -37031.3019 313.8292 -61726.4530 -36845.7252 311.5282 -145.2662 -137.8744 350884.5168 -14.1681 -13.9572 LDB: ============= START OF LOAD BALANCING ============== 88481.3 LDB: ============== END OF LOAD BALANCING =============== 88481.3 LDB: =============== DONE WITH MIGRATION ================ 88481.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88481.7 LDB: Largest compute 2514 load 0.043507 is 13.2% of average load 0.330746 LDB: Average compute 0.012464 is 3.8% of average load 0.330746 LDB: TIME 88481.7 LOAD: AVG 0.330746 MAX 0.358131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88481.7 LOAD: AVG 0.330746 MAX 0.358131 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88481.7 LOAD: AVG 0.330746 MAX 0.349183 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88481.7 LDB: =============== DONE WITH MIGRATION ================ 88481.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47817000 -579.162 137.944 -146.944 137.944 -128.063 100.208 -146.944 100.208 -121.253 GPRESSURE: 47817000 -624 77.2366 -140.116 50.1123 50.5802 76.8962 -214.659 218.904 -218.644 PRESSAVG: 47817000 -3.11514 35.036 -5.37622 35.036 50.1846 -52.6359 -5.37622 -52.6359 17.864 GPRESSAVG: 47817000 -4.25766 33.4348 -4.92467 37.1224 50.9819 -53.4753 -6.09128 -52.714 17.6228 TIMING: 47817000 CPU: 88480.1, 0.0097575/step Wall: 88480.1, 0.00975751/step, 5.91685 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47817000 1973.3705 10445.9539 6836.8469 88.1308 -81559.2135 689.5465 0.0000 0.0000 24572.0078 -36953.3572 312.2643 -61525.3650 -36780.4856 311.5202 -276.1589 -264.0213 349655.2651 21.6445 21.4490 PRESSURE: 47817500 31.3498 -173.682 -2.56284 -173.682 -263.74 38.8075 -2.56284 38.8075 -522.137 GPRESSURE: 47817500 -26.0458 -108.089 143.24 -135.712 -7.12164 55.5426 -17.6672 -70.8777 -631.303 PRESSAVG: 47817500 -18.1174 12.812 -11.8826 12.812 49.5769 30.7437 -11.8826 30.7437 10.5171 GPRESSAVG: 47817500 -17.2912 11.7968 -11.3681 14.0431 49.5833 30.4792 -9.94863 31.8239 10.0018 TIMING: 47817500 CPU: 88485, 0.00973628/step Wall: 88485, 0.00973628/step, 5.90262 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47817500 1955.4727 10364.0153 6868.0755 92.6753 -81672.3498 786.2560 0.0000 0.0000 24412.7012 -37193.1537 310.2398 -61605.8549 -37015.4308 310.7382 -251.5091 -221.4903 349707.8430 13.9922 14.0980 PRESSURE: 47818000 243.622 69.5862 -84.1875 69.5862 -247.365 32.8575 -84.1875 32.8575 -219.66 GPRESSURE: 47818000 287.758 232.946 119.478 30.3273 -200.272 220.616 -158.19 -116.859 -178.087 PRESSAVG: 47818000 22.9732 15.1229 -22.0189 15.1229 -11.2789 35.1923 -22.0189 35.1923 16.5051 GPRESSAVG: 47818000 21.3341 15.008 -21.4638 13.9067 -12.443 36.6021 -19.3904 35.6253 16.437 TIMING: 47818000 CPU: 88489.9, 0.00976281/step Wall: 88489.9, 0.00976281/step, 5.91735 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47818000 1972.5450 10403.4983 6808.2921 88.9567 -81302.8575 513.4367 0.0000 0.0000 24385.3987 -37130.7299 309.8928 -61516.1287 -36943.1414 311.1412 -74.4678 -30.2004 350805.4080 9.3998 8.4427 PRESSURE: 47818500 452.053 -256.234 -21.0425 -256.234 182.839 444.346 -21.0425 444.346 444.257 GPRESSURE: 47818500 404.017 -54.4768 -12.5085 -410.107 233.484 418.732 -5.35232 399.09 490.703 PRESSAVG: 47818500 -37.464 36.6408 -5.92427 36.6408 2.70062 14.2357 -5.92427 14.2357 16.172 GPRESSAVG: 47818500 -37.0757 36.5996 -5.23618 36.1919 2.76799 15.3321 -9.70684 12.7613 17.046 TIMING: 47818500 CPU: 88494.7, 0.00970053/step Wall: 88494.7, 0.00970053/step, 5.87825 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47818500 1865.7604 10474.2874 6853.6224 92.2270 -81956.5455 920.2953 0.0000 0.0000 24353.1878 -37397.1653 309.4835 -61750.3531 -37229.6054 309.9513 359.7165 376.0680 349391.1361 -6.1971 -5.7539 LDB: ============= START OF LOAD BALANCING ============== 88496.9 LDB: ============== END OF LOAD BALANCING =============== 88496.9 LDB: =============== DONE WITH MIGRATION ================ 88496.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88497.3 LDB: Largest compute 2514 load 0.045298 is 13.7% of average load 0.330907 LDB: Average compute 0.012492 is 3.8% of average load 0.330907 LDB: TIME 88497.3 LOAD: AVG 0.330907 MAX 0.355201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88497.3 LOAD: AVG 0.330907 MAX 0.355201 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88497.3 LOAD: AVG 0.330907 MAX 0.350359 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88497.3 LDB: =============== DONE WITH MIGRATION ================ 88497.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47819000 -324.042 -38.026 388.113 -38.026 -47.1925 298.564 388.113 298.564 -252.831 GPRESSURE: 47819000 -340.406 -14.9907 367.997 -200.603 37.856 184.078 462.249 443.728 -247.984 PRESSAVG: 47819000 -13.1975 37.7849 -9.83371 37.7849 50.2621 13.4886 -9.83371 13.4886 -0.6218 GPRESSAVG: 47819000 -12.4064 37.8187 -9.94953 40.5582 50.0779 13.3798 -8.8195 13.3284 -1.27167 TIMING: 47819000 CPU: 88499.6, 0.0097277/step Wall: 88499.6, 0.0097277/step, 5.89336 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47819000 1883.2822 10463.6538 6906.5528 108.8070 -81433.6680 688.1107 0.0000 0.0000 24362.1401 -37021.1214 309.5972 -61383.2614 -36843.5036 310.9796 -208.0217 -183.5116 351165.2188 12.1476 12.1333 PRESSURE: 47819500 -185.069 28.3568 24.613 28.3568 -264.543 -108.186 24.613 -108.186 -413.932 GPRESSURE: 47819500 -175.461 111.569 -76.8887 158.037 -249.658 -46.6494 -14.3638 -71.7331 -369.704 PRESSAVG: 47819500 -21.7659 53.5379 -93.253 53.5379 9.7686 14.5741 -93.253 14.5741 2.94318 GPRESSAVG: 47819500 -20.9434 52.9971 -93.2802 52.3955 11.0766 16.0125 -94.2416 14.0811 3.36835 TIMING: 47819500 CPU: 88504.4, 0.00970826/step Wall: 88504.4, 0.00970826/step, 5.88024 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47819500 1892.0790 10460.2790 6876.4938 102.4147 -81470.4236 658.0861 0.0000 0.0000 24486.6840 -36994.3871 311.1800 -61481.0711 -36818.4369 311.3662 -287.8481 -264.9408 351732.3668 -3.0180 -2.1662 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 305.859 -162.161 450.412 -162.161 -14.6863 209.252 450.412 209.252 354.094 GPRESSURE: 47820000 360.921 -59.2603 279.853 -200.667 14.9504 172.028 432.688 465.47 318.993 PRESSAVG: 47820000 21.907 -38.3893 10.9086 -38.3893 8.19241 51.4136 10.9086 51.4136 4.16512 GPRESSAVG: 47820000 24.5384 -37.9107 10.2411 -37.6155 7.62291 50.7037 11.4191 52.9794 3.27357 TIMING: 47820000 CPU: 88509.3, 0.00971337/step Wall: 88509.3, 0.00971337/step, 5.88199 hours remaining, 3952.136719 MB of memory 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 1903.2387 10619.4917 6906.6700 94.0950 -81568.6239 803.7531 0.0000 0.0000 24436.7717 -36804.6036 310.5457 -61241.3754 -36624.3530 312.3903 215.0889 231.6215 352274.9924 11.4215 11.8116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47820000 LDB: ============= START OF LOAD BALANCING ============== 88512.5 LDB: ============== END OF LOAD BALANCING =============== 88512.5 LDB: =============== DONE WITH MIGRATION ================ 88512.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88512.9 LDB: Largest compute 107 load 0.046416 is 14.1% of average load 0.329061 LDB: Average compute 0.012423 is 3.8% of average load 0.329061 LDB: TIME 88512.9 LOAD: AVG 0.329061 MAX 0.351271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88512.9 LOAD: AVG 0.329061 MAX 0.351271 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88512.9 LOAD: AVG 0.329061 MAX 0.348565 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88512.9 LDB: =============== DONE WITH MIGRATION ================ 88512.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47820500 -95.4473 -107.072 -225.144 -107.072 306.97 165.307 -225.144 165.307 221.909 GPRESSURE: 47820500 -11.9855 -13.8838 -187.917 -365.106 202.454 162.107 -279.776 13.6427 373.898 PRESSAVG: 47820500 -9.96552 12.0814 -15.4351 12.0814 24.026 56.7763 -15.4351 56.7763 -5.61835 GPRESSAVG: 47820500 -10.3436 12.927 -16.109 12.495 24.5659 55.9556 -16.6497 55.2102 -5.48971 TIMING: 47820500 CPU: 88514.2, 0.00974603/step Wall: 88514.2, 0.00974603/step, 5.90041 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47820500 1921.6807 10556.0085 6902.1842 91.7257 -81223.5437 546.5257 0.0000 0.0000 24423.6282 -36781.7907 310.3786 -61205.4188 -36611.2031 311.6686 144.4774 188.1219 351998.4220 2.8140 2.9109 PRESSURE: 47821000 339.696 -178.38 28.1291 -178.38 -516.931 -359.528 28.1291 -359.528 -35.2996 GPRESSURE: 47821000 241.566 -348.18 278.753 -58.2348 -454.844 -411.37 69.0088 -257.571 47.9507 PRESSAVG: 47821000 10.3371 -29.2239 27.9377 -29.2239 23.9545 14.0333 27.9377 14.0333 8.70277 GPRESSAVG: 47821000 11.6843 -28.6903 30.3313 -26.7969 22.2774 12.537 29.2732 14.18 10.6315 TIMING: 47821000 CPU: 88519, 0.00974769/step Wall: 88519, 0.00974769/step, 5.90006 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47821000 1882.5829 10526.6783 6909.1305 92.2503 -81184.6892 541.4724 0.0000 0.0000 24601.5398 -36631.0349 312.6396 -61232.5747 -36449.4244 312.7496 -70.8448 -55.1090 352189.3111 14.3315 14.8644 PRESSURE: 47821500 -146.171 175.245 -108.244 175.245 -34.9864 -286.972 -108.244 -286.972 317.675 GPRESSURE: 47821500 -78.1133 92.9435 -75.8064 242.119 -14.5907 -293.587 -331.515 -234.007 293.675 PRESSAVG: 47821500 25.8406 18.7232 -78.9447 18.7232 -62.5552 59.1624 -78.9447 59.1624 -6.89551 GPRESSAVG: 47821500 26.2768 18.0596 -79.6724 17.9998 -60.9255 60.0447 -80.295 57.2738 -6.44355 TIMING: 47821500 CPU: 88523.9, 0.00979137/step Wall: 88523.9, 0.00979137/step, 5.92514 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47821500 1841.0760 10432.2804 6946.0885 77.4394 -81647.0591 937.0010 0.0000 0.0000 24453.3385 -36959.8352 310.7562 -61413.1737 -36784.0190 311.6446 45.5059 66.9903 350932.5408 -14.5367 -13.6974 LDB: ============= START OF LOAD BALANCING ============== 88528.1 LDB: ============== END OF LOAD BALANCING =============== 88528.1 LDB: =============== DONE WITH MIGRATION ================ 88528.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88528.5 LDB: Largest compute 77 load 0.043932 is 13.3% of average load 0.330113 LDB: Average compute 0.012426 is 3.8% of average load 0.330113 LDB: TIME 88528.5 LOAD: AVG 0.330113 MAX 0.357521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88528.5 LOAD: AVG 0.330113 MAX 0.357521 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88528.5 LOAD: AVG 0.330113 MAX 0.349748 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88528.5 LDB: =============== DONE WITH MIGRATION ================ 88528.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47822000 -229.588 302.61 -133.587 302.61 268.68 113.586 -133.587 113.586 94.6487 GPRESSURE: 47822000 -237.589 226.061 -123.692 303.668 295.841 173.515 -323.366 181.065 52.6356 PRESSAVG: 47822000 -16.4328 24.4153 -18.5039 24.4153 21.4489 -23.1212 -18.5039 -23.1212 29.2972 GPRESSAVG: 47822000 -17.2241 27.1121 -18.8076 22.4311 22.0171 -22.9301 -19.8291 -24.1774 29.3376 TIMING: 47822000 CPU: 88528.8, 0.00972897/step Wall: 88528.8, 0.00972897/step, 5.88603 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47822000 1878.8627 10499.9699 6896.2813 86.4806 -81451.6454 521.0384 0.0000 0.0000 24558.8251 -37010.1873 312.0967 -61569.0124 -36839.5737 309.9829 44.5802 36.9624 350857.4349 11.4378 11.3768 PRESSURE: 47822500 68.1734 -209.115 17.6513 -209.115 -89.9559 171.303 17.6513 171.303 101.258 GPRESSURE: 47822500 114.119 85.8036 11.2909 -70.4782 -49.7256 238.781 -77.3413 185.621 48.6832 PRESSAVG: 47822500 24.9246 -7.30336 -5.50672 -7.30336 -48.2807 -29.3142 -5.50672 -29.3142 -4.07582 GPRESSAVG: 47822500 23.6019 -5.59372 -5.24728 -7.0168 -47.5928 -29.5029 -6.17496 -30.9018 -4.48968 TIMING: 47822500 CPU: 88533.7, 0.00972606/step Wall: 88533.7, 0.00972606/step, 5.88291 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47822500 1892.3702 10566.3939 6851.0604 97.6047 -81540.4637 644.2467 0.0000 0.0000 24400.7447 -37088.0431 310.0878 -61488.7878 -36905.6886 310.6657 26.4919 37.6923 350666.3812 -9.1440 -9.4935 PRESSURE: 47823000 -249.301 23.499 72.6102 23.499 -730.192 -112.814 72.6102 -112.814 330.776 GPRESSURE: 47823000 -294.969 97.1161 55.9775 37.1353 -548.046 -41.2087 11.7718 -88.107 321.398 PRESSAVG: 47823000 12.6142 10.593 29.3605 10.593 -5.00633 -5.40187 29.3605 -5.40187 1.63127 GPRESSAVG: 47823000 15.2352 8.23899 29.9326 10.0562 -5.09195 -2.8415 30.1768 -6.41373 2.36545 TIMING: 47823000 CPU: 88538.5, 0.00968542/step Wall: 88538.5, 0.00968542/step, 5.85699 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47823000 1912.9633 10362.8093 6936.9461 92.0950 -81512.4324 456.0986 0.0000 0.0000 24548.0237 -37203.4964 311.9595 -61751.5202 -37018.5283 310.0841 -216.2389 -173.8725 350027.7188 3.0797 4.1696 LDB: ============= START OF LOAD BALANCING ============== 88543.7 LDB: ============== END OF LOAD BALANCING =============== 88543.7 LDB: =============== DONE WITH MIGRATION ================ 88543.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88544.1 LDB: Largest compute 100 load 0.044875 is 13.6% of average load 0.330700 LDB: Average compute 0.012451 is 3.8% of average load 0.330700 LDB: TIME 88544.1 LOAD: AVG 0.3307 MAX 0.353811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88544.1 LOAD: AVG 0.3307 MAX 0.353811 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88544.1 LOAD: AVG 0.3307 MAX 0.348925 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88544.1 LDB: =============== DONE WITH MIGRATION ================ 88544.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47823500 -89.4574 -277.83 88.832 -277.83 273.625 172.901 88.832 172.901 44.5694 GPRESSURE: 47823500 26.2609 -413.58 169.096 -173.816 236.578 412.127 129.308 72.6404 40.2354 PRESSAVG: 47823500 -20.3654 12.2298 11.848 12.2298 0.997674 -31.3238 11.848 -31.3238 -33.1259 GPRESSAVG: 47823500 -21.4491 13.553 11.3944 11.956 2.15571 -32.0003 12.8424 -31.7348 -32.1634 TIMING: 47823500 CPU: 88543.4, 0.00984317/step Wall: 88543.4, 0.00984317/step, 5.95102 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47823500 1922.5250 10369.1270 6868.0367 92.4609 -81522.3608 737.4018 0.0000 0.0000 24409.8301 -37122.9794 310.2033 -61532.8095 -36950.6116 310.1169 76.2458 101.0248 351243.3539 -17.4979 -17.1523 PRESSURE: 47824000 -196.557 -375.512 -227.148 -375.512 84.1259 200.504 -227.148 200.504 202.358 GPRESSURE: 47824000 -4.79393 -414.479 -28.099 -347.914 -79.6319 40.6886 -246.465 4.45844 265.611 PRESSAVG: 47824000 56.0336 6.98269 -16.6117 6.98269 -32.8771 -35.9958 -16.6117 -35.9958 4.012 GPRESSAVG: 47824000 56.6022 8.32561 -15.8682 8.27666 -33.4039 -37.2631 -16.942 -38.5862 4.17997 TIMING: 47824000 CPU: 88548.3, 0.00965228/step Wall: 88548.3, 0.00965228/step, 5.83427 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47824000 1869.7470 10559.8078 6900.2313 85.8465 -81453.3336 695.5039 0.0000 0.0000 24328.3302 -37013.8668 309.1676 -61342.1970 -36835.4560 310.1309 29.9759 60.3950 351189.0043 9.0562 9.1261 PRESSURE: 47824500 -819.526 -61.8972 -200.032 -61.8972 -489.807 151.703 -200.032 151.703 169.704 GPRESSURE: 47824500 -593.949 -21.063 -28.2085 10.4801 -644.382 162.149 -182.887 94.0471 118.525 PRESSAVG: 47824500 29.4349 -43.0981 -71.1108 -43.0981 -36.6125 -34.1746 -71.1108 -34.1746 13.5161 GPRESSAVG: 47824500 27.9504 -45.409 -72.9286 -41.4141 -37.8125 -33.2309 -70.5114 -33.876 11.8251 TIMING: 47824500 CPU: 88553.1, 0.00970995/step Wall: 88553.1, 0.00970995/step, 5.86778 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47824500 1908.2738 10423.0742 6887.8038 91.7753 -81460.1756 593.9346 0.0000 0.0000 24434.8292 -37120.4848 310.5210 -61555.3139 -36937.9788 311.0974 -379.8762 -373.2689 350126.2299 2.1128 0.6543 LDB: ============= START OF LOAD BALANCING ============== 88559.2 LDB: ============== END OF LOAD BALANCING =============== 88559.2 LDB: =============== DONE WITH MIGRATION ================ 88559.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88559.6 LDB: Largest compute 95 load 0.042606 is 12.9% of average load 0.330990 LDB: Average compute 0.012468 is 3.8% of average load 0.330990 LDB: TIME 88559.6 LOAD: AVG 0.33099 MAX 0.357933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88559.6 LOAD: AVG 0.33099 MAX 0.357933 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88559.6 LOAD: AVG 0.33099 MAX 0.350519 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88559.6 LDB: =============== DONE WITH MIGRATION ================ 88559.6 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 71.0024 89.3696 -252.048 89.3696 -124.748 30.156 -252.048 30.156 -789.526 GPRESSURE: 47825000 124.844 128.935 -380.526 30.178 -250.054 43.5367 -357.738 40.726 -624.585 PRESSAVG: 47825000 76.1517 -29.692 5.7887 -29.692 -110.011 -14.8578 5.7887 -14.8578 8.05159 GPRESSAVG: 47825000 76.4455 -31.0234 7.49459 -28.0324 -108.999 -15.4529 6.45347 -16.9085 9.1941 TIMING: 47825000 CPU: 88558, 0.00979088/step Wall: 88558, 0.00979088/step, 5.91532 hours remaining, 3952.136719 MB of memory 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 1892.9483 10402.4192 6885.0320 89.8707 -81116.8955 508.6277 0.0000 0.0000 24537.4100 -36800.5876 311.8246 -61337.9976 -36618.9014 311.1606 -281.0907 -249.9318 350685.6572 -8.6025 -7.7866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47825000 PRESSURE: 47825500 304.7 -173.84 -76.4755 -173.84 -57.3339 186.368 -76.4755 186.368 -251.022 GPRESSURE: 47825500 288.184 -257.296 -68.7845 -172.439 -41.235 132.427 181.725 29.3597 -200.796 PRESSAVG: 47825500 64.1621 -47.7019 -87.4541 -47.7019 -67.7996 4.44727 -87.4541 4.44727 -10.8644 GPRESSAVG: 47825500 65.7071 -47.0431 -88.9346 -48.3429 -68.0307 4.90811 -86.2475 4.5705 -11.5907 TIMING: 47825500 CPU: 88562.9, 0.00971141/step Wall: 88562.9, 0.00971141/step, 5.86596 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47825500 1922.1623 10445.5809 6944.0822 88.5520 -81510.0040 589.3766 0.0000 0.0000 24576.2051 -36944.0449 312.3176 -61520.2500 -36765.5244 311.9083 -1.2187 15.3846 349105.3374 -4.8340 -4.6381 PRESSURE: 47826000 -350.661 -79.2927 493.349 -79.2927 135.113 -38.0039 493.349 -38.0039 286.258 GPRESSURE: 47826000 -124.305 -230.547 349.165 -44.8976 132.455 -119.538 380.144 -30.1854 210.116 PRESSAVG: 47826000 44.723 -1.82487 -55.5114 -1.82487 -50.1636 1.83488 -55.5114 1.83488 -1.63661 GPRESSAVG: 47826000 44.8126 -2.28964 -56.0855 -3.48948 -49.0212 1.78033 -56.7243 0.675205 -0.570152 TIMING: 47826000 CPU: 88567.7, 0.00974468/step Wall: 88567.7, 0.00974468/step, 5.8847 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47826000 1875.0543 10439.2284 6903.4818 95.6670 -81564.7995 766.9661 0.0000 0.0000 24258.0117 -37226.3901 308.2740 -61484.4018 -37059.0532 311.0688 23.5698 72.7557 350307.0099 -2.3591 -1.5929 PRESSURE: 47826500 437.02 -53.2467 16.5464 -53.2467 84.6066 -105.228 16.5464 -105.228 10.7559 GPRESSURE: 47826500 488.131 -61.6923 1.76326 -209.257 43.9017 -141.846 -49.636 -250.453 56.3198 PRESSAVG: 47826500 53.8384 -21.2741 -47.7599 -21.2741 -40.8823 26.6609 -47.7599 26.6609 -0.504937 GPRESSAVG: 47826500 56.6595 -19.7423 -48.7352 -20.2882 -38.5073 26.4156 -47.202 28.8509 -0.592516 TIMING: 47826500 CPU: 88572.6, 0.00968365/step Wall: 88572.6, 0.00968365/step, 5.8465 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47826500 1966.4975 10494.5165 6889.6849 103.8175 -81734.7064 760.4657 0.0000 0.0000 24271.3846 -37248.3398 308.4439 -61519.7243 -37062.7260 310.3722 177.4608 196.1176 350835.9625 4.1504 5.8533 LDB: ============= START OF LOAD BALANCING ============== 88574.8 LDB: ============== END OF LOAD BALANCING =============== 88574.8 LDB: =============== DONE WITH MIGRATION ================ 88574.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88575.2 LDB: Largest compute 107 load 0.043395 is 13.1% of average load 0.331558 LDB: Average compute 0.012476 is 3.8% of average load 0.331558 LDB: TIME 88575.2 LOAD: AVG 0.331558 MAX 0.35816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88575.2 LOAD: AVG 0.331558 MAX 0.35816 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88575.2 LOAD: AVG 0.331558 MAX 0.350882 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88575.2 LDB: =============== DONE WITH MIGRATION ================ 88575.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47827000 178.244 -81.8654 89.831 -81.8654 126.499 -149.873 89.831 -149.873 -63.6313 GPRESSURE: 47827000 298.07 -248.543 275.191 72.2632 22.9766 -125.439 -89.1338 -72.0205 -53.7831 PRESSAVG: 47827000 4.19676 -62.3511 -2.34658 -62.3511 22.2057 30.9485 -2.34658 30.9485 7.93302 GPRESSAVG: 47827000 6.58044 -64.9568 -3.09227 -61.5209 22.6746 30.5332 -2.1029 29.4686 6.94139 TIMING: 47827000 CPU: 88577.4, 0.00973684/step Wall: 88577.4, 0.00973684/step, 5.87726 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47827000 1953.5138 10433.3202 6886.6391 91.9672 -81815.2586 769.0782 0.0000 0.0000 24564.8027 -37115.9373 312.1727 -61680.7400 -36923.1216 310.9099 80.3707 89.0878 349339.8996 11.4452 12.0655 PRESSURE: 47827500 -490.351 -242.582 164.257 -242.582 377.707 228.355 164.257 228.355 116.768 GPRESSURE: 47827500 -213.642 -22.91 223.57 -230.148 248.121 302.05 103.884 289.796 98.1998 PRESSAVG: 47827500 51.3899 -7.92905 -26.866 -7.92905 -20.3456 -63.3957 -26.866 -63.3957 -23.8975 GPRESSAVG: 47827500 51.6323 -8.40301 -27.4059 -9.17574 -21.1632 -63.208 -25.0089 -63.681 -24.4114 TIMING: 47827500 CPU: 88582.3, 0.00969638/step Wall: 88582.3, 0.00969638/step, 5.8515 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47827500 1894.7012 10390.5219 6930.1298 100.0742 -81523.6651 704.4487 0.0000 0.0000 24514.5672 -36989.2220 311.5343 -61503.7892 -36800.5230 311.2067 1.3748 44.2263 350357.9663 2.3823 2.0192 PRESSURE: 47828000 238.328 -201.596 149.234 -201.596 -3.26335 -202.039 149.234 -202.039 -486.883 GPRESSURE: 47828000 272.27 -64.0491 -42.6725 -191.939 89.5979 -220.821 -47.8615 -92.6417 -492.375 PRESSAVG: 47828000 -3.55589 17.0025 -71.3396 17.0025 16.0829 -13.5962 -71.3396 -13.5962 12.699 GPRESSAVG: 47828000 -4.38649 17.8262 -71.4635 16.0242 15.4784 -13.2827 -73.4309 -13.8022 11.9957 TIMING: 47828000 CPU: 88587.2, 0.00972042/step Wall: 88587.2, 0.00972042/step, 5.86466 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47828000 1883.8030 10376.1312 6897.4578 96.3715 -81379.9851 694.6059 0.0000 0.0000 24393.8546 -37037.7611 310.0003 -61431.6157 -36858.1127 310.2933 -83.9395 -43.5024 351574.4295 8.4087 7.6958 LDB: ============= START OF LOAD BALANCING ============== 88590.3 LDB: ============== END OF LOAD BALANCING =============== 88590.3 LDB: =============== DONE WITH MIGRATION ================ 88590.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88590.7 LDB: Largest compute 2522 load 0.043951 is 13.3% of average load 0.330312 LDB: Average compute 0.012408 is 3.8% of average load 0.330312 LDB: TIME 88590.7 LOAD: AVG 0.330312 MAX 0.34895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88590.7 LOAD: AVG 0.330312 MAX 0.34895 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88590.7 LOAD: AVG 0.330312 MAX 0.34895 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88590.7 LDB: =============== DONE WITH MIGRATION ================ 88590.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47828500 -309.714 -217.81 -110.661 -217.81 -211.917 -213.489 -110.661 -213.489 -210.113 GPRESSURE: 47828500 -288.895 -302.595 -145.823 -253.445 -221.254 -339.44 -268.477 -142.398 -172.086 PRESSAVG: 47828500 -4.55853 20.4457 -25.498 20.4457 55.8617 17.6699 -25.498 17.6699 -15.3278 GPRESSAVG: 47828500 -4.49713 21.6046 -25.5587 20.5466 56.7464 18.4532 -24.0095 17.9323 -15.2816 TIMING: 47828500 CPU: 88592, 0.0097955/step Wall: 88592, 0.0097955/step, 5.90859 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47828500 1937.7773 10607.5534 6963.4814 78.4913 -81199.5210 510.1893 0.0000 0.0000 24483.9999 -36618.0285 311.1459 -61102.0284 -36444.8828 311.2972 -243.9149 -227.4118 353461.1612 11.9918 12.3225 PRESSURE: 47829000 146.079 -309.659 -11.3975 -309.659 -18.174 355.014 -11.3975 355.014 291.559 GPRESSURE: 47829000 248.838 -138.567 -41.4455 -400.749 27.2141 408.01 194.352 286.238 201.273 PRESSAVG: 47829000 3.828 41.1548 22.0399 41.1548 53.6439 39.5909 22.0399 39.5909 4.94749 GPRESSAVG: 47829000 3.56664 38.2077 22.0189 39.777 52.1463 37.5709 19.1775 39.499 4.66441 TIMING: 47829000 CPU: 88596.9, 0.00972749/step Wall: 88596.9, 0.00972749/step, 5.86622 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47829000 1935.9046 10465.5195 6858.1163 78.3055 -81359.3097 734.1111 0.0000 0.0000 24486.9661 -36800.3865 311.1836 -61287.3526 -36627.5031 312.0338 139.8214 159.1081 349724.5808 20.8065 20.1258 PRESSURE: 47829500 317.496 86.6942 48.0816 86.6942 565.379 -125.841 48.0816 -125.841 633.832 GPRESSURE: 47829500 368.611 86.073 65.7337 97.1008 609.331 -208.372 28.0568 -108.145 634.263 PRESSAVG: 47829500 -8.82246 -23.6704 32.2748 -23.6704 34.7952 -4.99729 32.2748 -4.99729 2.21172 GPRESSAVG: 47829500 -8.49716 -25.6676 30.1841 -23.3395 34.496 -5.53206 34.8027 -6.03281 2.39275 TIMING: 47829500 CPU: 88601.7, 0.00965474/step Wall: 88601.7, 0.00965474/step, 5.821 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47829500 1966.2967 10474.9951 6896.3604 89.6058 -81288.7861 399.3583 0.0000 0.0000 24385.2765 -37076.8934 309.8913 -61462.1699 -36896.9707 310.6722 505.5691 537.4019 349587.6177 9.3948 9.4639 LDB: ============= START OF LOAD BALANCING ============== 88605.9 LDB: ============== END OF LOAD BALANCING =============== 88605.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88605.9 LDB: ============= START OF LOAD BALANCING ============== 88606.3 LDB: Largest compute 2514 load 0.044223 is 13.4% of average load 0.330454 LDB: Average compute 0.012471 is 3.8% of average load 0.330454 LDB: TIME 88606.3 LOAD: AVG 0.330454 MAX 0.35335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88606.3 LOAD: AVG 0.330454 MAX 0.35335 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88606.3 LOAD: AVG 0.330454 MAX 0.349093 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88606.3 LDB: =============== DONE WITH MIGRATION ================ 88606.3 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 -387.689 -259.152 -196.51 -259.152 -118.119 351.904 -196.51 351.904 -401.745 GPRESSURE: 47830000 -351.194 -424.693 -28.508 -189.991 -154.854 229.507 -181.529 262.864 -355.271 PRESSAVG: 47830000 -44.4739 6.39123 -20.2443 6.39123 -36.9347 30.1026 -20.2443 30.1026 0.404762 GPRESSAVG: 47830000 -44.6021 5.94693 -17.5667 4.86109 -36.5818 27.1956 -21.3621 31.9779 0.912196 TIMING: 47830000 CPU: 88606.6, 0.00973736/step Wall: 88606.6, 0.00973736/step, 5.86946 hours remaining, 3952.136719 MB of memory 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 1890.8246 10517.9578 6821.1543 92.6625 -81259.1379 610.0903 0.0000 0.0000 24115.0044 -37211.4439 306.4566 -61326.4483 -37031.2845 310.1159 -302.5174 -287.1065 351434.0234 -27.0013 -26.7572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47830000 PRESSURE: 47830500 73.6936 -297.722 283.266 -297.722 -74.8836 339.32 283.266 339.32 172.826 GPRESSURE: 47830500 120.222 -277.855 216.471 -220.904 99.6741 342.788 230.878 201.287 -2.88486 PRESSAVG: 47830500 4.05591 -5.6603 -35.5807 -5.6603 -23.5089 43.4997 -35.5807 43.4997 -8.61757 GPRESSAVG: 47830500 4.70241 -7.04378 -35.3266 -4.36801 -23.8518 44.4738 -36.7494 42.7091 -8.33552 TIMING: 47830500 CPU: 88611.5, 0.00969175/step Wall: 88611.5, 0.00969175/step, 5.84063 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47830500 1875.3943 10426.9862 6845.4883 93.8444 -81513.2337 683.2684 0.0000 0.0000 24305.8396 -37282.4123 308.8818 -61588.2520 -37097.7215 309.6924 57.2119 72.3370 349094.3252 -9.3568 -9.1616 PRESSURE: 47831000 -710.121 86.8571 -32.8353 86.8571 -63.9392 -31.016 -32.8353 -31.016 182.62 GPRESSURE: 47831000 -627.876 -154.05 -99.3148 213.101 -26.6481 -153.557 49.4163 -0.114706 120.547 PRESSAVG: 47831000 40.2553 27.0389 35.8897 27.0389 11.4911 41.4264 35.8897 41.4264 11.9301 GPRESSAVG: 47831000 39.9502 26.4554 33.5705 27.0675 9.59546 40.8123 36.5985 41.69 11.0101 TIMING: 47831000 CPU: 88616.3, 0.00970825/step Wall: 88616.3, 0.00970825/step, 5.84922 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47831000 1918.5311 10327.8139 6869.0275 95.5630 -81276.3968 488.2810 0.0000 0.0000 24532.5566 -37044.6237 311.7629 -61577.1803 -36858.8166 310.0827 -197.1465 -177.9926 349805.2305 21.2255 20.1853 LDB: ============= START OF LOAD BALANCING ============== 88621.4 LDB: ============== END OF LOAD BALANCING =============== 88621.4 LDB: =============== DONE WITH MIGRATION ================ 88621.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88621.8 LDB: Largest compute 95 load 0.043964 is 13.3% of average load 0.329670 LDB: Average compute 0.012466 is 3.8% of average load 0.329670 LDB: TIME 88621.8 LOAD: AVG 0.32967 MAX 0.35241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88621.8 LOAD: AVG 0.32967 MAX 0.35241 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88621.8 LOAD: AVG 0.32967 MAX 0.348974 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88621.8 LDB: =============== DONE WITH MIGRATION ================ 88621.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47831500 -367.768 45.5229 -550.807 45.5229 -374.588 8.74657 -550.807 8.74657 2.68934 GPRESSURE: 47831500 -252.946 97.6731 -602.403 42.9198 -325.847 -22.5531 -364.732 -8.95063 -68.3639 PRESSAVG: 47831500 -2.62267 -21.3676 31.7874 -21.3676 16.0618 23.7928 31.7874 23.7928 -4.42776 GPRESSAVG: 47831500 -1.09167 -20.8353 32.8495 -20.9066 17.4946 24.9539 30.2842 23.3826 -3.61197 TIMING: 47831500 CPU: 88621.1, 0.00967734/step Wall: 88621.1, 0.00967734/step, 5.82926 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47831500 1802.3478 10547.1051 6812.5293 89.6362 -81209.9197 443.8912 0.0000 0.0000 24351.4359 -37162.9742 309.4612 -61514.4101 -36989.1593 310.4835 -246.5554 -215.7189 350814.1440 3.0038 4.2637 PRESSURE: 47832000 -88.341 30.3445 -27.7652 30.3445 -57.7013 272.235 -27.7652 272.235 522.022 GPRESSURE: 47832000 23.9063 33.5691 77.2865 6.95591 -81.3743 140.549 29.5097 141.774 499.333 PRESSAVG: 47832000 26.431 -28.991 16.0678 -28.991 -14.2671 -24.2664 16.0678 -24.2664 -0.250128 GPRESSAVG: 47832000 25.878 -27.677 17.0162 -29.3749 -13.5112 -26.392 15.1783 -25.4203 -0.880666 TIMING: 47832000 CPU: 88626, 0.00976407/step Wall: 88626, 0.00976407/step, 5.88014 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47832000 1873.9085 10426.7913 6839.0623 93.5160 -81721.9558 684.5328 0.0000 0.0000 24416.0415 -37388.1035 310.2822 -61804.1451 -37208.3856 309.7074 125.3266 147.2882 350370.2591 3.9713 3.8287 PRESSURE: 47832500 114.607 322.674 -308.792 322.674 -252.415 152.43 -308.792 152.43 224.26 GPRESSURE: 47832500 161.07 412.016 -307.39 196.051 -128.415 -108.958 -541.387 140.978 103.278 PRESSAVG: 47832500 -16.7109 -45.0423 -25.5187 -45.0423 -1.36222 -50.1824 -25.5187 -50.1824 29.3319 GPRESSAVG: 47832500 -19.1457 -44.2815 -25.6846 -45.8012 0.473755 -48.8786 -23.2463 -49.6112 27.5772 TIMING: 47832500 CPU: 88630.9, 0.00974741/step Wall: 88630.9, 0.00974741/step, 5.86875 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47832500 1876.1287 10546.3004 6909.9473 95.6709 -81332.6558 608.0774 0.0000 0.0000 24317.0318 -36979.4992 309.0240 -61296.5311 -36799.6524 310.5322 28.8175 45.3109 352375.3143 3.7529 2.9684 LDB: ============= START OF LOAD BALANCING ============== 88637 LDB: ============== END OF LOAD BALANCING =============== 88637 LDB: =============== DONE WITH MIGRATION ================ 88637 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88637.4 LDB: Largest compute 98 load 0.044110 is 13.4% of average load 0.330087 LDB: Average compute 0.012467 is 3.8% of average load 0.330087 LDB: TIME 88637.4 LOAD: AVG 0.330087 MAX 0.36231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88637.4 LOAD: AVG 0.330087 MAX 0.36231 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88637.4 LOAD: AVG 0.330087 MAX 0.349401 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88637.4 LDB: =============== DONE WITH MIGRATION ================ 88637.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47833000 300.634 42.5262 265.968 42.5262 465.809 -374.524 265.968 -374.524 410.627 GPRESSURE: 47833000 317.212 41.6629 236.364 -15.2054 480.436 -353.904 158.816 -442.159 421.87 PRESSAVG: 47833000 3.88171 48.0438 -30.5132 48.0438 -0.993001 -20.0452 -30.5132 -20.0452 -6.76818 GPRESSAVG: 47833000 6.99584 46.2732 -31.7626 48.6971 -1.31206 -19.389 -29.7881 -19.9224 -5.55234 TIMING: 47833000 CPU: 88635.8, 0.00974565/step Wall: 88635.8, 0.00974565/step, 5.86634 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47833000 1891.3348 10480.1039 6935.3751 86.7521 -81751.1897 745.1261 0.0000 0.0000 24728.2191 -36884.2785 314.2494 -61612.4976 -36701.5221 311.7337 392.3567 406.5062 350474.0742 -1.2932 0.0438 PRESSURE: 47833500 -276.636 97.9265 -218.318 97.9265 -310.267 -232.324 -218.318 -232.324 -692.175 GPRESSURE: 47833500 -164.556 278.999 -157.994 -17.8712 -457.637 -122.848 -65.2381 -395.944 -621.447 PRESSAVG: 47833500 11.8051 -29.3715 -17.9423 -29.3715 4.90687 -83.57 -17.9423 -83.57 22.4456 GPRESSAVG: 47833500 12.3717 -28.2285 -18.1015 -29.6089 4.93838 -84.0877 -16.8618 -84.5598 23.4882 TIMING: 47833500 CPU: 88640.6, 0.00971713/step Wall: 88640.6, 0.00971713/step, 5.84782 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47833500 1923.1943 10449.8828 6858.0312 95.6829 -81115.5757 325.1603 0.0000 0.0000 24404.1018 -37059.5225 310.1305 -61463.6243 -36877.0609 311.4454 -426.3596 -414.5466 350539.5502 13.0526 13.5994 PRESSURE: 47834000 562.942 -247.544 401.163 -247.544 658.852 -231.483 401.163 -231.483 683.372 GPRESSURE: 47834000 617.159 -249.449 307.751 -300.293 680.452 -162.877 328.659 -286.775 644.027 PRESSAVG: 47834000 83.3987 41.1132 -17.184 41.1132 -35.0707 -29.7061 -17.184 -29.7061 16.5651 GPRESSAVG: 47834000 83.8757 39.9328 -18.7142 44.2121 -34.7451 -28.7416 -16.648 -32.2816 15.376 TIMING: 47834000 CPU: 88645.5, 0.00973769/step Wall: 88645.5, 0.00973769/step, 5.85885 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47834000 1881.6632 10512.5544 6892.0018 103.6523 -81819.6009 944.9455 0.0000 0.0000 24364.6935 -37120.0903 309.6297 -61484.7838 -36942.3550 311.2544 635.0553 647.2124 349414.1998 21.6310 21.5022 PRESSURE: 47834500 -91.6568 -93.9185 -209.803 -93.9185 -68.9286 -218.023 -209.803 -218.023 199.037 GPRESSURE: 47834500 -127.05 -34.1938 -196.711 -1.86896 26.8567 -211.573 -155.895 -308.707 190.802 PRESSAVG: 47834500 -30.5752 -0.0383607 9.99094 -0.0383607 29.4497 -44.5712 9.99094 -44.5712 -1.50102 GPRESSAVG: 47834500 -31.22 1.63185 10.1897 -1.84972 29.0663 -46.4886 10.08 -44.9064 -2.31767 TIMING: 47834500 CPU: 88650.4, 0.00976281/step Wall: 88650.4, 0.00976281/step, 5.8726 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47834500 1868.2807 10368.1207 6926.1031 85.5434 -80839.6757 455.0169 0.0000 0.0000 24438.2857 -36698.3252 310.5649 -61136.6109 -36516.4192 311.5440 12.8173 30.2029 350018.7064 -0.8755 -1.4905 LDB: ============= START OF LOAD BALANCING ============== 88652.6 LDB: ============== END OF LOAD BALANCING =============== 88652.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88652.6 LDB: ============= START OF LOAD BALANCING ============== 88653 LDB: Largest compute 77 load 0.043097 is 13.1% of average load 0.329949 LDB: Average compute 0.012458 is 3.8% of average load 0.329949 LDB: TIME 88653 LOAD: AVG 0.329949 MAX 0.355424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88653 LOAD: AVG 0.329949 MAX 0.355424 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88653 LOAD: AVG 0.329949 MAX 0.348909 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88653 LDB: =============== DONE WITH MIGRATION ================ 88653 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 -880.388 80.7107 184.008 80.7107 -853.541 -36.2554 184.008 -36.2554 15.9628 GPRESSURE: 47835000 -894.747 -76.2533 243.399 132.815 -815.661 52.8149 170.843 97.3554 -6.12675 PRESSAVG: 47835000 -3.8652 47.419 -52.5137 47.419 5.61909 -24.7938 -52.5137 -24.7938 -20.4025 GPRESSAVG: 47835000 -4.71791 46.6654 -51.5641 49.6299 4.11844 -25.098 -52.0492 -26.9943 -21.4214 TIMING: 47835000 CPU: 88655.3, 0.00974606/step Wall: 88655.3, 0.00974606/step, 5.86117 hours remaining, 3952.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47835000 1914.4878 10364.6334 6913.9234 98.9261 -81017.0282 377.9205 0.0000 0.0000 24443.6868 -36903.4502 310.6336 -61347.1370 -36727.9381 311.6628 -572.6554 -572.1782 352111.6528 -6.2162 -7.3403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47835000 PRESSURE: 47835500 -585.354 274.621 71.3732 274.621 -634.239 -146.163 71.3732 -146.163 -193.223 GPRESSURE: 47835500 -459.694 196.154 82.8995 382.653 -680.859 -27.2952 105.153 -170.989 -152.082 PRESSAVG: 47835500 35.7365 -19.8786 -13.5177 -19.8786 -2.29433 -46.9391 -13.5177 -46.9391 -8.59059 GPRESSAVG: 47835500 35.5036 -19.2095 -14.2512 -20.7137 -1.87252 -45.4249 -13.7378 -46.4327 -8.09304 TIMING: 47835500 CPU: 88660.1, 0.00969218/step Wall: 88660.1, 0.00969218/step, 5.82742 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47835500 1902.2953 10512.6952 6882.5841 80.1019 -81297.2556 502.6288 0.0000 0.0000 24669.5223 -36747.4281 313.5035 -61416.9504 -36573.3088 311.8287 -470.9387 -430.8784 351413.7031 8.2839 8.5127 PRESSURE: 47836000 177.563 261.438 -116.157 261.438 602.708 -41.4736 -116.157 -41.4736 -203.825 GPRESSURE: 47836000 186.513 286.373 -143.79 200.102 565.119 -97.8415 -90.0523 -202.448 -128.803 PRESSAVG: 47836000 23.0627 35.3639 -26.6344 35.3639 -62.4621 0.369537 -26.6344 0.369537 11.8679 GPRESSAVG: 47836000 22.0976 38.0773 -25.5882 35.1798 -63.9147 1.78107 -24.9993 -0.380952 9.97769 TIMING: 47836000 CPU: 88665, 0.0097044/step Wall: 88665, 0.0097044/step, 5.83342 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47836000 1899.4601 10454.2433 6876.5542 86.5072 -81083.8981 301.7459 0.0000 0.0000 24372.5005 -37092.8868 309.7289 -61465.3872 -36926.5487 311.2122 192.1489 207.6097 349475.0988 -9.1772 -10.6132 LDB: ============= START OF LOAD BALANCING ============== 88668.1 LDB: ============== END OF LOAD BALANCING =============== 88668.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88668.1 LDB: ============= START OF LOAD BALANCING ============== 88668.5 LDB: Largest compute 95 load 0.043345 is 13.0% of average load 0.332416 LDB: Average compute 0.012501 is 3.8% of average load 0.332416 LDB: TIME 88668.5 LOAD: AVG 0.332416 MAX 0.353595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88668.5 LOAD: AVG 0.332416 MAX 0.353595 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88668.5 LOAD: AVG 0.332416 MAX 0.351754 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88668.5 LDB: =============== DONE WITH MIGRATION ================ 88668.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47836500 -60.7663 31.6425 -60.3679 31.6425 -764.8 226.146 -60.3679 226.146 142.771 GPRESSURE: 47836500 51.0367 -44.143 -217.819 -13.1387 -809.185 219.77 11.8338 193.29 65.3345 PRESSAVG: 47836500 100.726 34.1196 62.5263 34.1196 -79.3728 20.5883 62.5263 20.5883 8.44769 GPRESSAVG: 47836500 99.3685 32.8702 63.7936 34.408 -79.3104 21.3474 62.1334 20.3109 8.4743 TIMING: 47836500 CPU: 88669.9, 0.00980268/step Wall: 88669.9, 0.00980268/step, 5.89114 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47836500 1936.0461 10238.8229 6840.1855 83.1171 -81406.1872 488.6677 0.0000 0.0000 24299.7325 -37519.6155 308.8042 -61819.3480 -37331.0730 309.3274 -227.5985 -230.9380 348319.4254 9.9337 9.5108 PRESSURE: 47837000 218.215 -20.1247 1.02888 -20.1247 -186.733 -417.355 1.02888 -417.355 -128.786 GPRESSURE: 47837000 132.776 -126.823 -101.883 73.13 -259.555 -423.774 6.55187 -433.683 -2.31146 PRESSAVG: 47837000 22.9847 48.8368 37.8649 48.8368 5.4068 -14.2863 37.8649 -14.2863 -3.1155 GPRESSAVG: 47837000 22.8247 47.543 38.8076 48.3424 7.02867 -14.9729 39.664 -15.4977 -3.37845 TIMING: 47837000 CPU: 88674.7, 0.00973982/step Wall: 88674.7, 0.00973982/step, 5.85201 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47837000 1901.9059 10366.5600 6868.4049 91.0840 -81788.2175 747.5197 0.0000 0.0000 24511.6671 -37301.0759 311.4975 -61812.7429 -37135.3510 308.9008 -32.4349 -43.0303 348977.1765 8.4253 8.8250 PRESSURE: 47837500 -249.425 161.063 -167.572 161.063 -212.267 343.461 -167.572 343.461 -569.01 GPRESSURE: 47837500 -263.15 254.563 -45.5108 3.7799 -274.899 466.339 -109.843 145.875 -509.979 PRESSAVG: 47837500 73.8298 -0.646354 56.4929 -0.646354 -28.2749 -45.4896 56.4929 -45.4896 -6.70006 GPRESSAVG: 47837500 72.8813 0.441793 56.6883 -1.48091 -27.17 -44.9823 56.7738 -46.3869 -5.49838 TIMING: 47837500 CPU: 88679.6, 0.00968215/step Wall: 88679.6, 0.00968215/step, 5.81601 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47837500 1879.2250 10560.5034 6926.0637 85.7251 -81785.9784 638.6993 0.0000 0.0000 24144.4987 -37551.2633 306.8314 -61695.7619 -37373.5066 309.3744 -343.5674 -349.3425 349910.4341 12.9516 13.4043 LDB: ============= START OF LOAD BALANCING ============== 88683.7 LDB: ============== END OF LOAD BALANCING =============== 88683.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88683.7 LDB: ============= START OF LOAD BALANCING ============== 88684.1 LDB: Largest compute 100 load 0.042113 is 12.7% of average load 0.332314 LDB: Average compute 0.012527 is 3.8% of average load 0.332314 LDB: TIME 88684.1 LOAD: AVG 0.332314 MAX 0.357827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88684.1 LOAD: AVG 0.332314 MAX 0.357827 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88684.1 LOAD: AVG 0.332314 MAX 0.351147 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88684.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88684.1 PRESSURE: 47838000 283.443 117.348 -146.998 117.348 234.127 -51.6283 -146.998 -51.6283 80.9678 GPRESSURE: 47838000 309.18 135.298 -173.594 -51.342 222.291 -203.669 -268.594 -263.46 148.348 PRESSAVG: 47838000 45.5868 22.8983 22.4113 22.8983 -23.8801 28.1711 22.4113 28.1711 -0.729481 GPRESSAVG: 47838000 44.4409 25.3049 20.1798 23.349 -23.9892 27.1586 22.8558 30.9794 -2.12825 TIMING: 47838000 CPU: 88684.5, 0.00977331/step Wall: 88684.5, 0.00977331/step, 5.86941 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47838000 1933.5987 10409.4880 6941.3627 94.5683 -81701.5806 659.6096 0.0000 0.0000 24283.0589 -37379.8945 308.5923 -61662.9534 -37204.9622 309.3617 199.5123 226.6063 348766.1888 6.9924 6.1078 PRESSURE: 47838500 131.146 70.2903 -63.5959 70.2903 70.4809 -219.708 -63.5959 -219.708 448.046 GPRESSURE: 47838500 152.712 -36.2802 -49.8212 127.436 198.829 -117.864 -61.7065 -275.143 401.513 PRESSAVG: 47838500 -44.3398 -16.4975 12.9024 -16.4975 31.6934 -23.3246 12.9024 -23.3246 -4.20731 GPRESSAVG: 47838500 -42.272 -17.9262 13.4081 -15.3088 30.6908 -22.41 12.341 -22.4258 -3.72077 TIMING: 47838500 CPU: 88689.3, 0.00976222/step Wall: 88689.3, 0.00976222/step, 5.8614 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47838500 1982.7876 10456.2127 6908.1736 100.9187 -81714.1437 509.8626 0.0000 0.0000 24385.1435 -37371.0449 309.8896 -61756.1884 -37207.0129 309.0909 216.5576 251.0178 348597.1095 -5.6179 -5.1007 PRESSURE: 47839000 99.9329 -197.544 -222.206 -197.544 -145.865 -291.62 -222.206 -291.62 -159.788 GPRESSURE: 47839000 81.8976 -191.081 -241.811 -142.209 -206.789 -304.823 -52.8442 -345.32 -74.3512 PRESSAVG: 47839000 -47.2374 9.94147 20.8719 9.94147 48.8569 12.8035 20.8719 12.8035 -3.93956 GPRESSAVG: 47839000 -47.1702 12.7732 21.204 10.1061 48.9172 13.9382 20.802 12.6113 -1.13353 TIMING: 47839000 CPU: 88694.2, 0.00978861/step Wall: 88694.2, 0.00978861/step, 5.87588 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47839000 1870.4490 10434.7141 6876.5934 102.0329 -81644.3992 672.5907 0.0000 0.0000 24166.3258 -37521.6933 307.1088 -61688.0191 -37350.9199 308.9468 -68.5732 -66.4143 349568.7578 -0.7733 0.2045 LDB: ============= START OF LOAD BALANCING ============== 88699.3 LDB: ============== END OF LOAD BALANCING =============== 88699.3 LDB: =============== DONE WITH MIGRATION ================ 88699.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88699.7 LDB: Largest compute 127 load 0.042834 is 13.0% of average load 0.329130 LDB: Average compute 0.012458 is 3.8% of average load 0.329130 LDB: TIME 88699.7 LOAD: AVG 0.32913 MAX 0.353587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88699.7 LOAD: AVG 0.32913 MAX 0.353587 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88699.7 LOAD: AVG 0.32913 MAX 0.347315 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88699.7 LDB: =============== DONE WITH MIGRATION ================ 88699.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47839500 -126.287 8.3852 130.188 8.3852 -572.149 149.728 130.188 149.728 -753.402 GPRESSURE: 47839500 -272.451 -58.8038 254.196 -80.7655 -413.472 161.548 58.4952 117.897 -670.106 PRESSAVG: 47839500 -2.80578 18.308 -28.0771 18.308 -26.7082 -9.74325 -28.0771 -9.74325 0.402682 GPRESSAVG: 47839500 -0.479662 17.4031 -28.5027 22.2509 -27.7691 -10.8017 -30.7402 -11.4781 -1.15158 TIMING: 47839500 CPU: 88699.1, 0.00976461/step Wall: 88699.1, 0.00976461/step, 5.86012 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47839500 1894.5185 10482.4713 6924.8681 82.1975 -81812.6579 630.4441 0.0000 0.0000 24338.2819 -37459.8764 309.2941 -61798.1583 -37289.0848 308.9000 -483.9463 -452.0097 350472.2388 -9.7038 -9.8001 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 -374.418 68.2244 -232.271 68.2244 -102.908 89.709 -232.271 89.709 691.798 GPRESSURE: 47840000 -275.919 140.508 -107.007 -43.6156 -10.0051 -10.9944 -258.545 -22.7272 572.931 PRESSAVG: 47840000 -20.4707 50.6432 37.2107 50.6432 15.5058 -30.7839 37.2107 -30.7839 6.23095 GPRESSAVG: 47840000 -20.0843 50.1276 37.0651 50.4189 15.351 -32.7416 38.9821 -30.3109 6.70347 TIMING: 47840000 CPU: 88703.9, 0.00966038/step Wall: 88703.9, 0.00966038/step, 5.79623 hours remaining, 3952.136719 MB of memory 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 1869.0970 10394.7469 6918.1676 76.8028 -81467.2316 574.4478 0.0000 0.0000 24394.5780 -37239.3916 310.0095 -61633.9696 -37043.2005 309.7220 71.4911 95.6689 349656.0411 0.4220 0.6567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47840000 PRESSURE: 47840500 -211.788 -388.516 349.506 -388.516 -435.773 29.5588 349.506 29.5588 188.519 GPRESSURE: 47840500 -297.186 -214.409 387.643 -317.224 -304.761 163.882 379.807 99.483 213.341 PRESSAVG: 47840500 47.0186 70.5535 40.5465 70.5535 0.264144 -50.1151 40.5465 -50.1151 20.7834 GPRESSAVG: 47840500 45.5731 71.7394 42.2988 69.4407 2.92732 -49.3899 41.308 -48.7454 21.531 TIMING: 47840500 CPU: 88708.8, 0.00970968/step Wall: 88708.8, 0.00970968/step, 5.82446 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47840500 1933.6049 10546.2939 6888.7689 89.9117 -81449.9577 693.5879 0.0000 0.0000 24548.8724 -36748.9181 311.9703 -61297.7905 -36572.1405 311.6492 -153.0137 -129.5351 350093.6693 22.6887 23.3438 LDB: ============= START OF LOAD BALANCING ============== 88714.9 LDB: ============== END OF LOAD BALANCING =============== 88714.9 LDB: =============== DONE WITH MIGRATION ================ 88714.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88715.3 LDB: Largest compute 100 load 0.044831 is 13.5% of average load 0.331511 LDB: Average compute 0.012451 is 3.8% of average load 0.331511 LDB: TIME 88715.3 LOAD: AVG 0.331511 MAX 0.360574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88715.3 LOAD: AVG 0.331511 MAX 0.360574 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88715.3 LOAD: AVG 0.331511 MAX 0.350291 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88715.3 LDB: =============== DONE WITH MIGRATION ================ 88715.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47841000 79.0878 -210.139 -58.7835 -210.139 -360.054 -150.68 -58.7835 -150.68 329.173 GPRESSURE: 47841000 33.9554 -32.0095 111.655 -301.643 -176.188 -260.539 -80.8973 -166.017 283.968 PRESSAVG: 47841000 -57.1206 -2.28426 44.4866 -2.28426 46.6307 -15.1537 44.4866 -15.1537 -9.36506 GPRESSAVG: 47841000 -55.922 -1.56826 44.4015 -2.29749 46.528 -15.7782 43.5369 -16.2024 -9.33613 TIMING: 47841000 CPU: 88713.7, 0.00978619/step Wall: 88713.7, 0.00978619/step, 5.869 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47841000 1866.4344 10481.3876 6892.5693 88.0599 -81365.1483 572.8121 0.0000 0.0000 24291.5998 -37172.2853 308.7008 -61463.8851 -36992.3064 310.3220 16.0691 47.2448 350711.9668 -6.6183 -6.2434 PRESSURE: 47841500 -196.777 -231.633 139.675 -231.633 360.903 70.1879 139.675 70.1879 -262.9 GPRESSURE: 47841500 -207.129 -98.3866 174.349 -268.364 446.243 89.9158 -9.02256 59.2331 -301.295 PRESSAVG: 47841500 37.2408 1.05123 -4.86276 1.05123 -73.8299 -49.5213 -4.86276 -49.5213 -34.8308 GPRESSAVG: 47841500 38.4371 2.33661 -6.06332 3.07935 -73.6833 -50.4037 -2.61244 -51.1773 -34.1429 TIMING: 47841500 CPU: 88718.6, 0.00973031/step Wall: 88718.6, 0.00973031/step, 5.83413 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47841500 1878.3662 10411.5706 6856.0830 88.8142 -81812.5794 775.3554 0.0000 0.0000 24241.5625 -37560.8276 308.0649 -61802.3901 -37388.8249 309.0312 -32.9245 -20.7269 350253.2793 -23.8066 -23.1297 PRESSURE: 47842000 37.8175 18.1656 155.504 18.1656 54.4835 -103.303 155.504 -103.303 276.258 GPRESSURE: 47842000 42.714 -76.0235 95.9893 -119.443 127.765 63.0374 -35.8149 -166.618 287.256 PRESSAVG: 47842000 -4.61577 5.62974 -33.709 5.62974 -28.2218 -56.6066 -33.709 -56.6066 -18.1762 GPRESSAVG: 47842000 -2.96483 4.0568 -32.649 4.06137 -28.0888 -56.7519 -36.5262 -58.8566 -16.693 TIMING: 47842000 CPU: 88723.4, 0.00968491/step Wall: 88723.4, 0.00968491/step, 5.80557 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47842000 1942.4410 10338.9191 6925.3052 87.7174 -81475.8078 616.2373 0.0000 0.0000 24369.9340 -37195.2538 309.6963 -61565.1878 -37016.9467 308.7420 122.8531 152.5785 349125.4012 -17.0046 -15.9155 PRESSURE: 47842500 484.049 -312.339 228.072 -312.339 557.728 -232.234 228.072 -232.234 404.485 GPRESSURE: 47842500 398.293 -212.261 19.6973 -299.736 591.081 -257.55 -108.596 -98.0408 452.148 PRESSAVG: 47842500 49.0797 18.484 7.05759 18.484 -3.20709 54.5417 7.05759 54.5417 21.8861 GPRESSAVG: 47842500 50.5102 17.913 4.92498 16.5577 -5.52743 55.5989 6.58972 53.7534 21.642 TIMING: 47842500 CPU: 88728.3, 0.00972508/step Wall: 88728.3, 0.00972508/step, 5.82829 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47842500 1893.5295 10414.3077 6795.4395 108.8469 -81766.9491 816.5684 0.0000 0.0000 24491.5240 -37246.7330 311.2415 -61738.2570 -37066.7106 310.1222 482.0870 480.5070 348695.1042 22.5862 22.2082 LDB: ============= START OF LOAD BALANCING ============== 88730.4 LDB: ============== END OF LOAD BALANCING =============== 88730.4 LDB: =============== DONE WITH MIGRATION ================ 88730.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88730.8 LDB: Largest compute 98 load 0.044816 is 13.6% of average load 0.330053 LDB: Average compute 0.012505 is 3.8% of average load 0.330053 LDB: TIME 88730.8 LOAD: AVG 0.330053 MAX 0.363713 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88730.8 LOAD: AVG 0.330053 MAX 0.363713 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88730.8 LOAD: AVG 0.330053 MAX 0.348872 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88730.8 LDB: =============== DONE WITH MIGRATION ================ 88730.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47843000 251.09 78.2542 -690.848 78.2542 795.236 -208.366 -690.848 -208.366 12.5804 GPRESSURE: 47843000 298.978 -113.509 -609.949 90.6339 661.765 -165.263 -833.846 -348.503 141.59 PRESSAVG: 47843000 57.4755 -33.6897 -16.322 -33.6897 -32.7876 25.0636 -16.322 25.0636 14.4801 GPRESSAVG: 47843000 56.7524 -33.8037 -16.447 -31.9062 -32.0325 25.1266 -17.572 25.75 15.1428 TIMING: 47843000 CPU: 88733.1, 0.00972449/step Wall: 88733.1, 0.00972449/step, 5.82659 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47843000 1866.3974 10395.9461 6857.0043 85.1054 -81561.1279 810.7046 0.0000 0.0000 24422.9755 -37122.9946 310.3704 -61545.9701 -36943.1748 310.0336 352.9688 367.4443 350720.3181 13.0560 13.2876 PRESSURE: 47843500 5.07035 31.6281 -107.049 31.6281 596.219 -1.06573 -107.049 -1.06573 -430.578 GPRESSURE: 47843500 5.06189 12.3748 -61.2502 1.68638 738.767 -21.232 -140.123 80.0539 -460.131 PRESSAVG: 47843500 21.9303 -18.6406 -11.4439 -18.6406 -21.2962 -6.13774 -11.4439 -6.13774 -2.25925 GPRESSAVG: 47843500 20.5077 -16.8141 -12.7738 -17.5284 -22.0911 -5.69987 -11.2667 -4.0883 -2.97292 TIMING: 47843500 CPU: 88738, 0.00968079/step Wall: 88738, 0.00968079/step, 5.79906 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47843500 1892.8901 10465.3765 6853.7722 76.2031 -81712.5106 681.5704 0.0000 0.0000 24666.0193 -37076.6791 313.4590 -61742.6984 -36899.7532 309.5760 56.9036 94.5662 349073.4889 -0.5417 -1.5188 PRESSURE: 47844000 -268.44 25.1111 35.7423 25.1111 635.531 -115.866 35.7423 -115.866 606.88 GPRESSURE: 47844000 -81.8959 78.1045 -13.5695 -26.7539 583.451 -220.679 114.937 -57.8064 562.217 PRESSAVG: 47844000 -49.1696 -65.6707 -84.2183 -65.6707 40.6216 6.75289 -84.2183 6.75289 13.4634 GPRESSAVG: 47844000 -48.9988 -65.1978 -86.1113 -67.3997 38.1913 5.85021 -82.6379 6.93633 13.665 TIMING: 47844000 CPU: 88742.8, 0.00967415/step Wall: 88742.8, 0.00967415/step, 5.79374 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47844000 1880.7724 10361.3987 6875.9315 85.1454 -81750.3855 887.7296 0.0000 0.0000 24339.6204 -37319.7875 309.3111 -61659.4079 -37143.1378 309.4927 324.6570 354.5909 350190.5211 1.6385 0.9525 LDB: ============= START OF LOAD BALANCING ============== 88746 LDB: ============== END OF LOAD BALANCING =============== 88746 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88746 LDB: ============= START OF LOAD BALANCING ============== 88746.3 LDB: Largest compute 2612 load 0.043818 is 13.3% of average load 0.329591 LDB: Average compute 0.012459 is 3.8% of average load 0.329591 LDB: TIME 88746.3 LOAD: AVG 0.329591 MAX 0.352802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88746.3 LOAD: AVG 0.329591 MAX 0.352802 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88746.3 LOAD: AVG 0.329591 MAX 0.348357 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88746.3 LDB: =============== DONE WITH MIGRATION ================ 88746.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47844500 385.183 79.7166 53.6097 79.7166 838.784 -47.8097 53.6097 -47.8097 -276.487 GPRESSURE: 47844500 402.266 196.466 10.5884 46.2705 859.975 -133.175 35.9313 -30.1631 -296.147 PRESSAVG: 47844500 -12.1637 -80.38 14.5202 -80.38 -4.46147 -20.2061 14.5202 -20.2061 -5.62171 GPRESSAVG: 47844500 -14.0373 -80.2485 14.3412 -78.4112 -1.75298 -20.2269 13.5785 -19.8989 -6.29186 TIMING: 47844500 CPU: 88747.7, 0.00969989/step Wall: 88747.7, 0.00969989/step, 5.80781 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47844500 1925.4879 10581.8237 6875.5136 95.2863 -81532.1125 613.3959 0.0000 0.0000 24311.1925 -37129.4127 308.9498 -61440.6053 -36961.0749 309.5175 315.8267 322.0317 349173.7151 -7.4156 -7.3607 WRITING COORDINATES TO DCD FILE AT STEP 47845000 WRITING COORDINATES TO RESTART FILE AT STEP 47845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47845000 502.167 -12.3905 -209.988 -12.3905 90.8387 -60.2433 -209.988 -60.2433 140.543 GPRESSURE: 47845000 498.615 20.4278 -187.697 52.361 68.0163 -163.008 -277.425 -23.3036 237.603 PRESSAVG: 47845000 -19.8213 -44.4331 26.4216 -44.4331 -5.66698 29.3903 26.4216 29.3903 7.07202 GPRESSAVG: 47845000 -19.2466 -44.9274 28.3561 -45.6109 -6.56601 29.8593 27.7313 28.5004 6.16263 TIMING: 47845000 CPU: 88752.5, 0.00973029/step Wall: 88752.5, 0.00973029/step, 5.82466 hours remaining, 3952.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47845000 1847.2544 10570.9007 6920.7174 84.8813 -81426.9744 589.8882 0.0000 0.0000 24254.1275 -37159.2050 308.2246 -61413.3324 -36993.0642 310.1331 244.5163 268.0781 349938.2327 -6.1387 -6.5500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47845000 PRESSURE: 47845500 635.682 -253.431 -252.903 -253.431 215.907 -342.253 -252.903 -342.253 177.782 GPRESSURE: 47845500 681.423 -342.8 -203.336 -308.66 164.352 -367.333 -335.923 -276.566 269.469 PRESSAVG: 47845500 2.17471 -36.3949 23.3896 -36.3949 -16.5186 16.4374 23.3896 16.4374 -2.5473 GPRESSAVG: 47845500 1.68173 -35.4491 23.569 -38.4406 -15.4062 16.3665 24.6128 15.9605 -3.49485 TIMING: 47845500 CPU: 88757.3, 0.00966581/step Wall: 88757.3, 0.00966581/step, 5.78472 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47845500 1884.1587 10323.5960 6877.7975 96.0428 -81279.0298 495.7634 0.0000 0.0000 24521.3892 -37080.2823 311.6210 -61601.6715 -36904.9042 310.1841 343.1238 371.7478 351238.2857 -5.6304 -5.7398 LDB: ============= START OF LOAD BALANCING ============== 88761.5 LDB: ============== END OF LOAD BALANCING =============== 88761.5 LDB: =============== DONE WITH MIGRATION ================ 88761.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88761.9 LDB: Largest compute 98 load 0.044349 is 13.5% of average load 0.328767 LDB: Average compute 0.012467 is 3.8% of average load 0.328767 LDB: TIME 88761.9 LOAD: AVG 0.328767 MAX 0.357614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88761.9 LOAD: AVG 0.328767 MAX 0.357614 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88761.9 LOAD: AVG 0.328767 MAX 0.34785 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88761.9 LDB: =============== DONE WITH MIGRATION ================ 88761.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47846000 169.106 -346.913 -50.5352 -346.913 -328.277 -111.706 -50.5352 -111.706 -228.817 GPRESSURE: 47846000 273.434 -389.469 -102.033 -396.577 -171.273 -125.343 98.5055 -8.26535 -386.992 PRESSAVG: 47846000 57.5563 -38.1451 -27.0459 -38.1451 60.5913 -82.3661 -27.0459 -82.3661 -38.1229 GPRESSAVG: 47846000 58.1655 -39.012 -25.2388 -37.029 62.9703 -82.904 -28.3875 -82.9458 -39.1589 TIMING: 47846000 CPU: 88762.3, 0.00980829/step Wall: 88762.3, 0.00980829/step, 5.86862 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47846000 1934.6378 10362.1571 6851.0988 92.9272 -81481.1059 674.1316 0.0000 0.0000 24355.5698 -37210.5835 309.5138 -61566.1534 -37042.7036 309.3454 -129.3296 -94.9436 350357.4282 26.6749 27.3256 PRESSURE: 47846500 -194.227 87.6573 119.509 87.6573 -64.7439 172.69 119.509 172.69 -184.85 GPRESSURE: 47846500 -136.568 -67.4572 161.647 170.468 88.252 64.5521 171.465 78.0441 -310.528 PRESSAVG: 47846500 -49.1098 -5.59634 -17.3428 -5.59634 65.0301 -52.2604 -17.3428 -52.2604 13.188 GPRESSAVG: 47846500 -50.375 -3.08284 -18.1689 -4.70072 64.2099 -51.7967 -16.4484 -52.5384 11.7666 TIMING: 47846500 CPU: 88767.1, 0.00963027/step Wall: 88767.1, 0.00963027/step, 5.76077 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47846500 1883.6085 10354.0135 6900.2630 93.8028 -81247.5246 455.2362 0.0000 0.0000 24448.2188 -37112.3819 310.6911 -61560.6007 -36923.7935 310.8119 -147.9401 -119.6147 349753.5986 9.7028 8.5338 PRESSURE: 47847000 57.7779 176.333 347.693 176.333 354.531 407.485 347.693 407.485 2.29392 GPRESSURE: 47847000 -20.7548 -82.0409 320.493 176.32 408.066 206.66 284.641 214.565 82.6218 PRESSAVG: 47847000 -1.21278 -10.9898 -32.1673 -10.9898 28.1799 -22.6575 -32.1673 -22.6575 -21.9625 GPRESSAVG: 47847000 -1.08513 -12.8862 -31.783 -11.0833 27.8387 -22.5609 -32.905 -21.9198 -21.504 TIMING: 47847000 CPU: 88771.9, 0.00960268/step Wall: 88771.9, 0.00960268/step, 5.74294 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47847000 1969.2238 10427.8949 6886.0938 91.9472 -81672.7383 676.9327 0.0000 0.0000 24451.8260 -37168.8200 310.7370 -61620.6460 -36995.6366 309.8518 138.2010 156.6445 349369.1692 1.6682 1.7499 LDB: ============= START OF LOAD BALANCING ============== 88777 LDB: ============== END OF LOAD BALANCING =============== 88777 LDB: =============== DONE WITH MIGRATION ================ 88777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88777.4 LDB: Largest compute 2612 load 0.045544 is 13.8% of average load 0.330918 LDB: Average compute 0.012438 is 3.8% of average load 0.330918 LDB: TIME 88777.4 LOAD: AVG 0.330918 MAX 0.369632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88777.4 LOAD: AVG 0.330918 MAX 0.369632 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88777.4 LOAD: AVG 0.330918 MAX 0.349025 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88777.4 LDB: =============== DONE WITH MIGRATION ================ 88777.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47847500 156.562 101.525 259.682 101.525 -310.582 -131.719 259.682 -131.719 -246.629 GPRESSURE: 47847500 158.643 381.183 422.381 36.4841 -303.085 -262.04 137.812 22.6403 -216.608 PRESSAVG: 47847500 -11.3574 -21.494 -44.0083 -21.494 11.7018 7.66038 -44.0083 7.66038 -19.9689 GPRESSAVG: 47847500 -11.0825 -21.8716 -43.273 -21.498 12.2581 6.18235 -43.9454 8.15373 -21.0527 TIMING: 47847500 CPU: 88776.7, 0.00975664/step Wall: 88776.7, 0.00975664/step, 5.83366 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47847500 1907.6436 10435.9480 6877.0108 96.7805 -81499.6576 704.7745 0.0000 0.0000 24340.7450 -37136.7552 309.3254 -61477.5002 -36957.7262 311.2322 -133.5497 -120.3499 351125.1575 -6.5415 -6.6257 PRESSURE: 47848000 -333.47 -26.1813 22.5144 -26.1813 -279.556 393.371 22.5144 393.371 321.278 GPRESSURE: 47848000 -346.207 -205.202 -12.9213 5.22705 -183.266 314.691 -138.884 314.982 281.837 PRESSAVG: 47848000 -7.50729 23.9924 -24.4402 23.9924 60.4922 17.3625 -24.4402 17.3625 -14.8393 GPRESSAVG: 47848000 -8.93135 24.06 -26.0977 25.9038 59.269 17.354 -24.0214 14.3222 -13.6283 TIMING: 47848000 CPU: 88781.6, 0.0097172/step Wall: 88781.6, 0.00971719/step, 5.80872 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47848000 1966.7185 10482.4413 6892.4969 91.2535 -81556.0790 606.8176 0.0000 0.0000 24496.3977 -37019.9535 311.3034 -61516.3512 -36844.1884 310.3782 -97.2494 -82.5452 349437.7574 12.7152 12.2364 PRESSURE: 47848500 -62.2392 170.182 -199.668 170.182 -436.067 -25.636 -199.668 -25.636 -7.68916 GPRESSURE: 47848500 -38.9194 87.6982 -333.041 168.601 -398.659 24.8645 -282.213 -78.8446 -58.7537 PRESSAVG: 47848500 14.0621 18.8294 2.96127 18.8294 -59.5658 -36.3755 2.96127 -36.3755 36.5308 GPRESSAVG: 47848500 14.9459 18.3004 3.25429 19.5081 -60.1169 -36.229 1.71475 -34.3432 39.1123 TIMING: 47848500 CPU: 88786.5, 0.00971788/step Wall: 88786.5, 0.00971788/step, 5.80778 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47848500 1903.0948 10514.2698 6872.2628 99.9664 -81473.5682 613.0918 0.0000 0.0000 24490.7589 -36980.1236 311.2318 -61470.8825 -36803.7612 311.7927 -168.6650 -165.4439 350528.6896 -2.9910 -2.0196 LDB: ============= START OF LOAD BALANCING ============== 88792.5 LDB: ============== END OF LOAD BALANCING =============== 88792.5 LDB: =============== DONE WITH MIGRATION ================ 88792.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88792.9 LDB: Largest compute 2632 load 0.044219 is 13.4% of average load 0.329685 LDB: Average compute 0.012426 is 3.8% of average load 0.329685 LDB: TIME 88792.9 LOAD: AVG 0.329685 MAX 0.356952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88792.9 LOAD: AVG 0.329685 MAX 0.356952 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88792.9 LOAD: AVG 0.329685 MAX 0.34864 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88792.9 LDB: =============== DONE WITH MIGRATION ================ 88792.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47849000 550.942 -114.469 131.008 -114.469 -212.992 409.242 131.008 409.242 -311.017 GPRESSURE: 47849000 423.506 -98.6055 -38.3376 -101.982 -236.142 210.017 118.053 232.981 -138.101 PRESSAVG: 47849000 -23.4521 30.4131 -39.4683 30.4131 22.1049 -31.0829 -39.4683 -31.0829 -15.5569 GPRESSAVG: 47849000 -21.8898 30.2961 -39.3809 29.6615 22.2423 -31.6178 -37.9405 -32.3885 -15.5145 TIMING: 47849000 CPU: 88791.3, 0.0097055/step Wall: 88791.3, 0.0097055/step, 5.79904 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47849000 1914.0990 10542.8736 6871.6995 83.1846 -81614.5667 846.9041 0.0000 0.0000 24370.2351 -36985.5707 309.7001 -61355.8058 -36817.1248 311.1213 8.9775 16.4212 349968.7060 -5.6347 -5.0540 PRESSURE: 47849500 -348.706 49.5597 70.1688 49.5597 -271.848 -98.958 70.1688 -98.958 -708.906 GPRESSURE: 47849500 -291.821 181.925 118.954 161.126 -234.563 16.9655 191.594 -220.463 -730.317 PRESSAVG: 47849500 -13.9162 -23.3793 -17.1491 -23.3793 -2.24937 -30.0992 -17.1491 -30.0992 -22.222 GPRESSAVG: 47849500 -14.5431 -22.0839 -16.5909 -21.2793 -0.210918 -30.0233 -19.4469 -27.967 -23.2358 TIMING: 47849500 CPU: 88796.2, 0.00969685/step Wall: 88796.2, 0.00969685/step, 5.79252 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47849500 1939.4451 10457.3161 6898.8582 92.9786 -81373.5642 583.9021 0.0000 0.0000 24410.7187 -36990.3455 310.2146 -61401.0641 -36806.9025 311.2647 -443.1531 -418.9006 350812.6542 -12.7959 -12.6633 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 141.368 -174.063 202.223 -174.063 160.566 -260.815 202.223 -260.815 -274.365 GPRESSURE: 47850000 195.9 -96.5549 163.742 -232.449 97.4435 -243.533 258.49 -227.421 -220.888 PRESSAVG: 47850000 63.9412 -40.317 -11.1326 -40.317 -8.37255 61.1051 -11.1326 61.1051 11.4892 GPRESSAVG: 47850000 65.5982 -40.1992 -10.7292 -39.5721 -8.14518 61.3007 -11.2253 60.2488 12.6707 TIMING: 47850000 CPU: 88801, 0.00976247/step Wall: 88801, 0.00976247/step, 5.83036 hours remaining, 3952.136719 MB of memory 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 1904.1012 10357.8585 6822.5351 91.5920 -81400.0926 681.6059 0.0000 0.0000 24458.3735 -37084.0265 310.8202 -61542.4000 -36901.3865 309.4751 9.1898 24.1517 350853.1692 22.3526 23.3746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47850000 PRESSURE: 47850500 -166.923 -91.3637 -391.134 -91.3637 -569.268 127.697 -391.134 127.697 -188.251 GPRESSURE: 47850500 -220.943 -42.3119 -379.947 -46.6331 -455.986 93.1875 -357.222 176.864 -148.705 PRESSAVG: 47850500 -11.6506 -8.5916 51.2571 -8.5916 -14.81 14.5287 51.2571 14.5287 32.8657 GPRESSAVG: 47850500 -12.1649 -6.1702 48.6722 -10.7708 -16.9326 12.986 50.6043 14.1662 33.5465 TIMING: 47850500 CPU: 88805.9, 0.0096235/step Wall: 88805.9, 0.0096235/step, 5.74603 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47850500 1906.7635 10464.0635 6917.7814 89.5560 -81307.7857 601.7124 0.0000 0.0000 24383.1742 -36944.7348 309.8646 -61327.9090 -36773.6118 309.6837 -308.1473 -275.2109 350936.2940 2.1350 1.4830 LDB: ============= START OF LOAD BALANCING ============== 88808 LDB: ============== END OF LOAD BALANCING =============== 88808 LDB: =============== DONE WITH MIGRATION ================ 88808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88808.4 LDB: Largest compute 2612 load 0.044854 is 13.6% of average load 0.328807 LDB: Average compute 0.012435 is 3.8% of average load 0.328807 LDB: TIME 88808.4 LOAD: AVG 0.328807 MAX 0.361135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88808.4 LOAD: AVG 0.328807 MAX 0.361135 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88808.4 LOAD: AVG 0.328807 MAX 0.348059 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88808.4 LDB: =============== DONE WITH MIGRATION ================ 88808.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47851000 -137.066 219.63 -231.87 219.63 109.89 -24.6861 -231.87 -24.6861 -155.492 GPRESSURE: 47851000 -11.8869 174.775 -79.8026 150.507 77.5502 247.218 -219.757 -110.457 -225.769 PRESSAVG: 47851000 -6.77008 1.78034 23.7933 1.78034 -31.4149 -39.4733 23.7933 -39.4733 -15.7047 GPRESSAVG: 47851000 -7.62048 -0.435242 24.7009 2.35858 -31.7945 -37.2226 22.4148 -40.8532 -16.4431 TIMING: 47851000 CPU: 88810.7, 0.00971964/step Wall: 88810.7, 0.00971964/step, 5.80208 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47851000 1886.7161 10335.6549 6909.0409 93.4896 -81390.4074 524.7105 0.0000 0.0000 24395.3336 -37245.4619 310.0191 -61640.7955 -37061.1024 309.3334 -60.8897 -53.3684 350634.5653 -17.9632 -18.6194 PRESSURE: 47851500 -30.543 23.6292 20.8187 23.6292 438.686 -305.036 20.8187 -305.036 -236.304 GPRESSURE: 47851500 -31.7351 25.2956 28.5048 45.401 433.102 -251.307 -14.3896 -103.393 -186.568 PRESSAVG: 47851500 -29.0592 -31.767 -24.862 -31.767 33.7539 -65.5405 -24.862 -65.5405 -28.3928 GPRESSAVG: 47851500 -29.0288 -32.8218 -26.1505 -31.9528 33.569 -66.0613 -25.0208 -65.2194 -28.2059 TIMING: 47851500 CPU: 88815.6, 0.009725/step Wall: 88815.6, 0.009725/step, 5.80393 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47851500 1901.8293 10290.8390 6861.0784 80.8159 -81353.9863 545.0977 0.0000 0.0000 24256.5024 -37417.8237 308.2548 -61674.3262 -37241.5445 308.4429 57.2796 71.5996 350679.5912 -7.8993 -7.8885 PRESSURE: 47852000 -107.196 40.797 80.1993 40.797 -104.642 -185.911 80.1993 -185.911 37.8432 GPRESSURE: 47852000 52.6663 36.3151 78.4764 90.2474 -125.901 -87.9436 -12.9252 -138.416 -21.4239 PRESSAVG: 47852000 74.0342 -22.8198 42.9746 -22.8198 -30.9062 -48.2453 42.9746 -48.2453 6.02758 GPRESSAVG: 47852000 72.8441 -23.0945 41.6131 -24.4818 -31.7574 -47.839 42.0492 -48.2897 3.94829 TIMING: 47852000 CPU: 88820.4, 0.00968113/step Wall: 88820.4, 0.00968113/step, 5.77641 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47852000 1908.9563 10408.7578 6902.0022 92.7042 -81434.2357 698.9951 0.0000 0.0000 24284.5373 -37138.2827 308.6111 -61422.8200 -36965.3047 309.3665 -57.9982 -31.5527 349671.5072 16.3852 15.0117 LDB: ============= START OF LOAD BALANCING ============== 88823.6 LDB: ============== END OF LOAD BALANCING =============== 88823.6 LDB: =============== DONE WITH MIGRATION ================ 88823.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88824 LDB: Largest compute 132 load 0.043751 is 13.3% of average load 0.330066 LDB: Average compute 0.012470 is 3.8% of average load 0.330066 LDB: TIME 88824 LOAD: AVG 0.330066 MAX 0.356884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88824 LOAD: AVG 0.330066 MAX 0.356884 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88824 LOAD: AVG 0.330066 MAX 0.349532 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88824 LDB: =============== DONE WITH MIGRATION ================ 88824 Info: useSync: 1 useProxySync: 0 PRESSURE: 47852500 -208.599 -108.433 296.425 -108.433 -370.024 -66.4772 296.425 -66.4772 26.231 GPRESSURE: 47852500 -224.176 -187.765 400.861 -159.237 -342.119 -91.3881 221.947 14.3256 78.2295 PRESSAVG: 47852500 27.2836 -47.5124 23.4141 -47.5124 7.41934 -49.164 23.4141 -49.164 1.1833 GPRESSAVG: 47852500 26.9298 -47.751 25.9214 -45.0547 7.20182 -49.4379 23.3426 -46.7335 1.61314 TIMING: 47852500 CPU: 88825.3, 0.00978799/step Wall: 88825.3, 0.00978799/step, 5.83881 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47852500 1909.4498 10475.2370 6913.1866 85.4821 -81480.7399 555.1182 0.0000 0.0000 24384.5480 -37157.7182 309.8820 -61542.2663 -36985.6707 310.8026 -184.1307 -162.6886 349962.9206 11.9621 11.9149 PRESSURE: 47853000 -17.3465 63.7105 116.021 63.7105 -723.417 -304.066 116.021 -304.066 254.824 GPRESSURE: 47853000 72.2905 61.934 90.3762 31.3629 -659.497 -357.17 81.1369 -183.889 194.242 PRESSAVG: 47853000 8.51563 -47.8604 1.06387 -47.8604 -56.9711 -31.9244 1.06387 -31.9244 -22.3483 GPRESSAVG: 47853000 8.80086 -49.2408 -0.451855 -45.8681 -57.194 -32.6496 0.255242 -30.7729 -23.9246 TIMING: 47853000 CPU: 88830.1, 0.00964998/step Wall: 88830.1, 0.00964998/step, 5.75514 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47853000 1954.6431 10458.7149 6919.4507 96.6539 -81578.4939 653.0365 0.0000 0.0000 24389.1638 -37106.8310 309.9407 -61495.9948 -36930.8231 310.3709 -161.9799 -130.9880 350722.2209 -23.6013 -24.1059 PRESSURE: 47853500 152.056 110.836 149.257 110.836 390.339 -493.534 149.257 -493.534 -314.186 GPRESSURE: 47853500 169.214 106.772 56.899 29.6788 310.731 -460.664 137.346 -398.049 -259.486 PRESSAVG: 47853500 76.493 -24.8145 8.42085 -24.8145 -101.251 -16.685 8.42085 -16.685 -7.95744 GPRESSAVG: 47853500 77.8032 -25.7597 8.88117 -26.1207 -100.514 -16.916 10.5055 -17.6082 -9.89931 TIMING: 47853500 CPU: 88834.9, 0.00961557/step Wall: 88834.9, 0.00961557/step, 5.73329 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47853500 1895.0412 10465.5042 6903.2818 89.3428 -81637.8096 702.6925 0.0000 0.0000 24227.8982 -37354.0490 307.8913 -61581.9472 -37179.7747 309.5944 76.0693 73.4863 349936.1111 -10.9053 -10.8700 LDB: ============= START OF LOAD BALANCING ============== 88839.1 LDB: ============== END OF LOAD BALANCING =============== 88839.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88839.1 LDB: ============= START OF LOAD BALANCING ============== 88839.5 LDB: Largest compute 2612 load 0.042697 is 12.8% of average load 0.334514 LDB: Average compute 0.012479 is 3.7% of average load 0.334514 LDB: TIME 88839.5 LOAD: AVG 0.334514 MAX 0.356891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88839.5 LOAD: AVG 0.334514 MAX 0.356891 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88839.5 LOAD: AVG 0.334514 MAX 0.353674 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88839.5 LDB: =============== DONE WITH MIGRATION ================ 88839.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47854000 -152.79 -398.978 194.091 -398.978 -439.918 60.1982 194.091 60.1982 431.395 GPRESSURE: 47854000 -149.625 -359.375 439.077 -207.701 -342.201 208.42 196.852 -221.038 366.224 PRESSAVG: 47854000 -10.2374 -51.7916 26.044 -51.7916 -30.8137 37.556 26.044 37.556 26.0579 GPRESSAVG: 47854000 -10.3645 -51.8524 26.5903 -50.706 -31.1167 36.9125 25.6048 38.4333 26.9715 TIMING: 47854000 CPU: 88839.8, 0.00978067/step Wall: 88839.8, 0.00978067/step, 5.83037 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47854000 1914.8857 10540.9110 6926.4054 91.5763 -81380.6327 541.4813 0.0000 0.0000 24479.2421 -36886.1308 311.0854 -61365.3730 -36706.3434 310.5521 -53.7707 -41.8673 350968.7944 -4.9977 -4.8365 PRESSURE: 47854500 214.801 -184.23 -339.618 -184.23 60.864 259.623 -339.618 259.623 165.424 GPRESSURE: 47854500 171.507 -264.642 -275.336 -189.985 90.2895 296.862 -88.8949 350.109 184.02 PRESSAVG: 47854500 56.5624 -66.3859 -22.5996 -66.3859 -35.9848 19.118 -22.5996 19.118 -3.68262 GPRESSAVG: 47854500 56.0545 -64.1689 -23.0522 -67.8966 -35.726 18.6238 -22.884 20.7836 -3.14853 TIMING: 47854500 CPU: 88844.7, 0.00969795/step Wall: 88844.7, 0.00969795/step, 5.77971 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47854500 1891.1710 10523.5351 6868.8468 91.7790 -81828.5257 989.0491 0.0000 0.0000 24541.1056 -36923.0391 311.8716 -61464.1447 -36743.7287 311.8460 147.0295 148.6055 351114.3357 5.6317 5.7267 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 -942.621 100.467 157.436 100.467 -113.199 160.182 157.436 160.182 15.1833 GPRESSURE: 47855000 -862.16 64.8383 48.9227 85.3196 -22.8258 214.245 126.666 275.482 -111.019 PRESSAVG: 47855000 43.1244 14.7234 -14.4127 14.7234 -88.8388 16.9438 -14.4127 16.9438 11.5626 GPRESSAVG: 47855000 43.748 12.9272 -15.1028 13.7311 -89.5848 17.1194 -14.6502 16.1101 10.2804 TIMING: 47855000 CPU: 88849.5, 0.00967519/step Wall: 88849.5, 0.00967519/step, 5.7648 hours remaining, 3952.136719 MB of memory 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 1905.4203 10310.1271 6864.6840 99.1792 -81419.3231 668.0535 0.0000 0.0000 24411.6032 -37160.2558 310.2258 -61571.8591 -36979.7013 310.7801 -346.8789 -332.0016 351030.9455 -11.3839 -11.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47855000 LDB: ============= START OF LOAD BALANCING ============== 88854.6 LDB: ============== END OF LOAD BALANCING =============== 88854.6 LDB: =============== DONE WITH MIGRATION ================ 88854.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88855 LDB: Largest compute 2503 load 0.043862 is 13.2% of average load 0.332539 LDB: Average compute 0.012476 is 3.8% of average load 0.332539 LDB: TIME 88855 LOAD: AVG 0.332539 MAX 0.355961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88855 LOAD: AVG 0.332539 MAX 0.355961 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88855 LOAD: AVG 0.332539 MAX 0.351936 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88855 LDB: =============== DONE WITH MIGRATION ================ 88855 Info: useSync: 1 useProxySync: 0 PRESSURE: 47855500 37.6604 96.6029 -12.4816 96.6029 445.909 293.558 -12.4816 293.558 -400.371 GPRESSURE: 47855500 249.813 54.3539 83.585 20.3653 339.723 402.277 -31.3394 320.79 -490.143 PRESSAVG: 47855500 50.5122 -1.49617 31.3081 -1.49617 -3.82576 -44.6516 31.3081 -44.6516 8.23236 GPRESSAVG: 47855500 49.9765 -0.315871 31.5521 -1.25288 -4.3407 -43.5869 32.0299 -43.4592 8.29088 TIMING: 47855500 CPU: 88854.4, 0.0097609/step Wall: 88854.4, 0.0097609/step, 5.81451 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47855500 1975.9300 10317.4041 6844.2253 87.1165 -81385.5721 610.2118 0.0000 0.0000 24516.9981 -37033.6863 311.5652 -61550.6843 -36867.5649 310.8049 27.7328 33.1309 349573.9270 18.3063 17.9756 PRESSURE: 47856000 -784.504 61.6915 211.33 61.6915 260.032 154.275 211.33 154.275 -173.423 GPRESSURE: 47856000 -614.882 -255.099 -8.54722 193.403 219.884 -30.4507 296.973 78.7674 -196.822 PRESSAVG: 47856000 -24.2645 -51.0644 35.9909 -51.0644 -9.68361 -2.81853 35.9909 -2.81853 5.84057 GPRESSAVG: 47856000 -25.5724 -50.9087 36.179 -48.8683 -5.65673 -5.18256 35.5527 -3.50364 5.89314 TIMING: 47856000 CPU: 88859.3, 0.00973753/step Wall: 88859.3, 0.00973753/step, 5.79924 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47856000 1910.8487 10400.9442 6872.3549 90.0625 -81860.1395 672.1690 0.0000 0.0000 24469.1381 -37444.6221 310.9570 -61913.7602 -37268.3744 310.3522 -232.6317 -197.2734 349992.5401 -9.3692 -8.4453 PRESSURE: 47856500 -136.118 -216.134 110.657 -216.134 -81.9024 -74.9733 110.657 -74.9733 -277.82 GPRESSURE: 47856500 -100.891 -126.636 59.6132 -201.867 -135.695 -225.831 -68.9001 -71.7629 -228.207 PRESSAVG: 47856500 -57.0446 -25.601 22.7073 -25.601 33.5561 -19.9378 22.7073 -19.9378 -27.3833 GPRESSAVG: 47856500 -56.1722 -24.9628 22.8703 -27.6859 33.6923 -18.858 20.6857 -18.6074 -27.8311 TIMING: 47856500 CPU: 88864.1, 0.00970848/step Wall: 88864.1, 0.00970848/step, 5.78059 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47856500 1947.3685 10402.2042 6858.1571 88.0868 -81433.0354 566.1563 0.0000 0.0000 24207.5643 -37363.4982 307.6329 -61571.0625 -37178.3905 309.4498 -165.2802 -154.9310 351177.9143 -16.9573 -16.7704 LDB: ============= START OF LOAD BALANCING ============== 88870.2 LDB: ============== END OF LOAD BALANCING =============== 88870.2 LDB: =============== DONE WITH MIGRATION ================ 88870.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88870.6 LDB: Largest compute 95 load 0.041759 is 12.6% of average load 0.330640 LDB: Average compute 0.012448 is 3.8% of average load 0.330640 LDB: TIME 88870.6 LOAD: AVG 0.33064 MAX 0.361989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88870.6 LOAD: AVG 0.33064 MAX 0.361989 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88870.6 LOAD: AVG 0.33064 MAX 0.350143 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88870.6 LDB: =============== DONE WITH MIGRATION ================ 88870.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47857000 60.5632 -44.9627 286.392 -44.9627 -145.526 23.6557 286.392 23.6557 -32.7198 GPRESSURE: 47857000 -5.03977 91.0251 303.204 -45.3504 -95.2992 21.8958 320.199 42.8804 52.2934 PRESSAVG: 47857000 10.567 6.64734 18.1526 6.64734 -73.1677 -58.1556 18.1526 -58.1556 -7.64307 GPRESSAVG: 47857000 9.98347 7.06491 18.2541 5.55676 -72.3573 -56.6307 19.6673 -61.3262 -6.3408 TIMING: 47857000 CPU: 88869, 0.00977914/step Wall: 88869, 0.00977914/step, 5.82131 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47857000 1912.5332 10534.8097 6865.0979 100.5221 -81402.0503 518.0783 0.0000 0.0000 24122.1709 -37348.8381 306.5477 -61471.0091 -37166.7557 310.0163 -39.2275 -16.0152 350635.9141 -23.4146 -22.9049 PRESSURE: 47857500 -483.005 -42.4807 291.3 -42.4807 -308.901 -220.914 291.3 -220.914 -259.668 GPRESSURE: 47857500 -552.888 10.7584 314.445 74.4173 -196.11 -225.622 224.166 -159.958 -192.833 PRESSAVG: 47857500 12.498 7.14571 20.4859 7.14571 -25.3619 -6.21445 20.4859 -6.21445 -10.4935 GPRESSAVG: 47857500 13.7146 5.00638 22.3115 6.52321 -23.768 -6.50942 19.9895 -3.16559 -11.6437 TIMING: 47857500 CPU: 88873.9, 0.00970209/step Wall: 88873.9, 0.00970209/step, 5.77409 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47857500 1909.2482 10423.3605 6834.3433 99.0858 -81455.7860 558.6043 0.0000 0.0000 24166.8817 -37464.2623 307.1159 -61631.1440 -37287.5429 309.2157 -350.5246 -313.9438 350166.9734 -7.7858 -7.2324 PRESSURE: 47858000 36.4142 -122.299 -171.408 -122.299 516.554 37.8104 -171.408 37.8104 7.1235 GPRESSURE: 47858000 47.5324 19.6966 -120.06 -289.924 512.743 -92.0173 -125.891 159.176 40.3689 PRESSAVG: 47858000 31.5057 -42.3172 9.89452 -42.3172 6.77638 48.8668 9.89452 48.8668 -3.91115 GPRESSAVG: 47858000 31.4169 -41.692 9.86931 -41.7402 5.74929 47.9064 8.44575 48.3768 -2.76571 TIMING: 47858000 CPU: 88878.8, 0.00979321/step Wall: 88878.8, 0.00979321/step, 5.82696 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47858000 1850.1933 10338.7107 6804.2353 72.3848 -81865.6468 651.5796 0.0000 0.0000 24291.4881 -37857.0550 308.6994 -62148.5431 -37679.0021 307.6769 186.6971 200.2147 349607.4505 11.4570 11.4668 PRESSURE: 47858500 -728.661 -79.8776 34.9329 -79.8776 -468.905 -255.925 34.9329 -255.925 -196.529 GPRESSURE: 47858500 -669.743 -42.3788 -143.158 43.6167 -476.341 -221.987 151.989 -253.104 -182.568 PRESSAVG: 47858500 -4.53197 -63.5994 -13.5783 -63.5994 -8.15021 58.9847 -13.5783 58.9847 -13.7764 GPRESSAVG: 47858500 -4.25282 -63.8404 -12.9114 -64.2485 -8.94001 58.6489 -12.9085 62.0002 -13.0901 TIMING: 47858500 CPU: 88883.6, 0.00970551/step Wall: 88883.6, 0.00970551/step, 5.77343 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47858500 1898.3258 10437.1792 6872.9048 99.7517 -81443.7493 670.5792 0.0000 0.0000 24301.1448 -37163.8638 308.8221 -61465.0086 -36984.9247 308.3172 -464.6981 -442.8841 350905.4652 -8.8195 -8.7610 LDB: ============= START OF LOAD BALANCING ============== 88885.8 LDB: ============== END OF LOAD BALANCING =============== 88885.8 LDB: =============== DONE WITH MIGRATION ================ 88885.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88886.2 LDB: Largest compute 98 load 0.039905 is 12.1% of average load 0.330257 LDB: Average compute 0.012449 is 3.8% of average load 0.330257 LDB: TIME 88886.2 LOAD: AVG 0.330257 MAX 0.349482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88886.2 LOAD: AVG 0.330257 MAX 0.349482 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88886.2 LOAD: AVG 0.330257 MAX 0.349482 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88886.2 LDB: =============== DONE WITH MIGRATION ================ 88886.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47859000 503.173 -324.172 -203.734 -324.172 -667.611 4.54321 -203.734 4.54321 222.379 GPRESSURE: 47859000 551.971 -46.2068 -156.96 -243.686 -526.949 -78.3232 -324.69 46.7602 152.793 PRESSAVG: 47859000 39.2319 -71.8953 -66.681 -71.8953 -110.192 7.50797 -66.681 7.50797 -9.27285 GPRESSAVG: 47859000 39.0391 -72.1993 -68.0977 -70.9629 -111.875 7.0915 -66.2369 8.65383 -7.45663 TIMING: 47859000 CPU: 88888.5, 0.00976128/step Wall: 88888.5, 0.00976128/step, 5.80525 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47859000 1952.2640 10483.6991 6933.2480 86.7736 -81678.3933 858.7096 0.0000 0.0000 24409.0766 -36954.6223 310.1937 -61363.6989 -36772.1268 310.5628 19.3137 59.2718 349773.5355 -26.7442 -26.7641 PRESSURE: 47859500 -682.763 -0.751405 -55.9902 -0.751405 -53.6795 -422.905 -55.9902 -422.905 178.058 GPRESSURE: 47859500 -513.701 -40.9634 31.7849 6.93819 116.529 -306.113 5.65544 -152.271 -87.0125 PRESSAVG: 47859500 10.6493 -41.2118 -21.9287 -41.2118 -12.7079 12.0086 -21.9287 12.0086 1.06344 GPRESSAVG: 47859500 11.325 -42.1982 -22.0639 -40.6568 -12.0202 13.6225 -22.792 10.3723 1.36328 TIMING: 47859500 CPU: 88893.4, 0.00974528/step Wall: 88893.4, 0.00974528/step, 5.79438 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47859500 1927.5126 10509.8457 6895.9445 99.1940 -81534.1953 707.7367 0.0000 0.0000 24497.0214 -36896.9403 311.3113 -61393.9617 -36715.5957 311.3785 -186.1283 -161.3949 351218.3901 -0.3317 0.2227 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 360.925 260.027 283.034 260.027 -248.128 278.13 283.034 278.13 105.999 GPRESSURE: 47860000 284.206 199.677 234.645 145.434 -200.799 95.6243 152.251 338.544 175.239 PRESSAVG: 47860000 -19.8755 -9.13436 -12.2363 -9.13436 65.9961 8.45942 -12.2363 8.45942 -29.9807 GPRESSAVG: 47860000 -20.8714 -9.01709 -11.7088 -11.626 66.9765 9.41477 -11.5199 9.08256 -31.1063 TIMING: 47860000 CPU: 88898.3, 0.00977985/step Wall: 88898.3, 0.00977985/step, 5.81358 hours remaining, 3952.136719 MB of memory 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 1898.7454 10367.8139 6846.2643 101.3934 -81340.8248 764.6785 0.0000 0.0000 24453.0444 -36908.8850 310.7525 -61361.9293 -36727.1102 311.2913 72.9316 86.2154 351969.8982 5.3800 4.9996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47860000 LDB: ============= START OF LOAD BALANCING ============== 88901.4 LDB: ============== END OF LOAD BALANCING =============== 88901.4 LDB: =============== DONE WITH MIGRATION ================ 88901.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88901.8 LDB: Largest compute 2619 load 0.043175 is 13.1% of average load 0.330262 LDB: Average compute 0.012415 is 3.8% of average load 0.330262 LDB: TIME 88901.8 LOAD: AVG 0.330262 MAX 0.356916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88901.8 LOAD: AVG 0.330262 MAX 0.356916 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88901.8 LOAD: AVG 0.330262 MAX 0.349608 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88901.9 LDB: =============== DONE WITH MIGRATION ================ 88901.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47860500 338.872 213.429 -111.82 213.429 105.2 161.851 -111.82 161.851 -91.2861 GPRESSURE: 47860500 274.336 249.204 -125.375 165.454 222.606 133.66 -244.084 180.708 -75.593 PRESSAVG: 47860500 -62.6204 -1.91907 41.4241 -1.91907 70.2235 29.5915 41.4241 29.5915 13.3399 GPRESSAVG: 47860500 -62.2113 -2.3271 40.0958 0.979752 69.8718 30.1184 41.4212 26.3701 14.7685 TIMING: 47860500 CPU: 88903.2, 0.00977622/step Wall: 88903.2, 0.00977622/step, 5.81006 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47860500 1876.0940 10466.1726 6819.1744 108.5477 -81477.0343 743.3203 0.0000 0.0000 24422.9304 -37040.7949 310.3698 -61463.7253 -36865.7649 310.5501 117.5955 140.4497 350320.9986 6.9810 7.4763 PRESSURE: 47861000 187.218 -13.0839 -90.2592 -13.0839 137.346 205.587 -90.2592 205.587 322.143 GPRESSURE: 47861000 133.918 54.8676 4.42466 -15.5585 227.836 154.235 70.3123 309.566 345.425 PRESSAVG: 47861000 -18.7107 8.51825 4.94207 8.51825 -0.0783852 28.0791 4.94207 28.0791 -33.8209 GPRESSAVG: 47861000 -17.7993 7.34679 3.88616 7.83622 0.531981 28.6744 5.56302 30.2067 -35.0363 TIMING: 47861000 CPU: 88908, 0.00964206/step Wall: 88908, 0.00964206/step, 5.72899 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47861000 1888.0551 10378.1464 6880.0115 95.9962 -81578.1210 620.3005 0.0000 0.0000 24363.1980 -37352.4133 309.6107 -61715.6113 -37169.9865 309.9341 215.5694 235.7262 349726.8700 -17.5367 -17.4345 PRESSURE: 47861500 163.546 142.773 329.392 142.773 218.305 136.145 329.392 136.145 -340.454 GPRESSURE: 47861500 154.167 195.65 232.68 104.317 193.784 10.8111 414.557 27.9764 -245.241 PRESSAVG: 47861500 -42.7405 -13.9516 13.3816 -13.9516 33.066 7.13241 13.3816 7.13241 -17.9807 GPRESSAVG: 47861500 -41.9468 -14.0071 12.4667 -12.7496 33.5982 3.74385 11.2108 6.42897 -19.9177 TIMING: 47861500 CPU: 88912.8, 0.00973321/step Wall: 88912.8, 0.00973321/step, 5.7818 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47861500 1901.7087 10327.6661 6846.1377 80.1084 -81617.4862 748.4306 0.0000 0.0000 24486.5472 -37226.8875 311.1782 -61713.4347 -37044.8313 308.8837 13.7988 34.2365 349188.1226 -9.2184 -9.4221 LDB: ============= START OF LOAD BALANCING ============== 88917 LDB: ============== END OF LOAD BALANCING =============== 88917 LDB: =============== DONE WITH MIGRATION ================ 88917 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88917.4 LDB: Largest compute 95 load 0.042145 is 12.7% of average load 0.331643 LDB: Average compute 0.012477 is 3.8% of average load 0.331643 LDB: TIME 88917.4 LOAD: AVG 0.331643 MAX 0.366571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88917.4 LOAD: AVG 0.331643 MAX 0.366571 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88917.4 LOAD: AVG 0.331643 MAX 0.350024 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88917.4 LDB: =============== DONE WITH MIGRATION ================ 88917.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47862000 -248.471 110.223 19.0994 110.223 -180.782 -222.336 19.0994 -222.336 209.033 GPRESSURE: 47862000 -237.757 181.664 47.6222 -181.059 -46.4838 -257.246 180.06 -108.575 81.5328 PRESSAVG: 47862000 0.476066 -3.24371 5.47904 -3.24371 0.151804 -15.6211 5.47904 -15.6211 11.9588 GPRESSAVG: 47862000 1.68637 -4.19968 7.20286 -2.96377 -0.283741 -15.7706 6.15113 -13.9016 12.0615 TIMING: 47862000 CPU: 88917.7, 0.00975998/step Wall: 88917.7, 0.00975998/step, 5.79634 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47862000 1890.8441 10487.0553 6940.0820 99.2415 -81557.1367 653.7791 0.0000 0.0000 24095.3592 -37390.7756 306.2070 -61486.1347 -37214.0745 309.7704 -73.4065 -67.5693 350553.4059 4.1955 4.4880 PRESSURE: 47862500 170.203 135.905 -104.513 135.905 144.251 326.542 -104.513 326.542 -160.134 GPRESSURE: 47862500 153.698 158.717 -40.6661 186.451 230.798 356.124 43.7336 281.923 -207.144 PRESSAVG: 47862500 -23.3731 12.3473 5.7097 12.3473 25.0023 15.8023 5.7097 15.8023 -19.2083 GPRESSAVG: 47862500 -25.3331 12.4962 7.86869 10.8532 23.0567 16.8417 5.36669 14.9026 -17.141 TIMING: 47862500 CPU: 88922.6, 0.00975881/step Wall: 88922.6, 0.00975881/step, 5.79429 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47862500 1936.0253 10405.2730 6917.7908 100.5977 -81664.1830 685.7493 0.0000 0.0000 24360.2871 -37258.4599 309.5737 -61618.7470 -37076.1183 309.4144 51.4399 59.1176 350267.6120 -5.8597 -6.4725 PRESSURE: 47863000 -669.184 64.7692 -115.923 64.7692 54.1028 -364.317 -115.923 -364.317 -383.745 GPRESSURE: 47863000 -632.21 -18.5024 -345.364 61.1141 151.116 -351.353 -283.773 -372.465 -428.672 PRESSAVG: 47863000 -13.6836 9.92292 -28.2555 9.92292 -21.8667 -20.0856 -28.2555 -20.0856 20.1581 GPRESSAVG: 47863000 -12.9362 11.6861 -28.9766 10.017 -22.9115 -17.6417 -27.1432 -18.2031 20.1542 TIMING: 47863000 CPU: 88927.4, 0.00969301/step Wall: 88927.4, 0.00969301/step, 5.75388 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47863000 1923.5259 10529.6224 6881.1814 84.2368 -81648.8570 684.0140 0.0000 0.0000 24554.2723 -36992.0041 312.0389 -61546.2765 -36811.5452 310.3001 -332.9420 -303.2552 351058.7933 -5.1307 -5.2312 LDB: ============= START OF LOAD BALANCING ============== 88932.5 LDB: ============== END OF LOAD BALANCING =============== 88932.5 LDB: =============== DONE WITH MIGRATION ================ 88932.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88932.9 LDB: Largest compute 2612 load 0.043006 is 13.0% of average load 0.329782 LDB: Average compute 0.012424 is 3.8% of average load 0.329782 LDB: TIME 88932.9 LOAD: AVG 0.329782 MAX 0.353483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88932.9 LOAD: AVG 0.329782 MAX 0.353483 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88932.9 LOAD: AVG 0.329782 MAX 0.348925 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88932.9 LDB: =============== DONE WITH MIGRATION ================ 88932.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47863500 261.745 -21.1725 63.425 -21.1725 355.47 -216.814 63.425 -216.814 59.475 GPRESSURE: 47863500 377.019 129.96 -7.79028 -41.0743 248.015 -60.4956 43.615 -72.8167 31.7695 PRESSAVG: 47863500 -18.5128 5.8905 28.8243 5.8905 9.81291 -6.15627 28.8243 -6.15627 -1.39024 GPRESSAVG: 47863500 -20.4442 4.38791 29.8891 6.77263 7.94963 -6.19362 30.8396 -7.05401 -2.50785 TIMING: 47863500 CPU: 88932.3, 0.00971142/step Wall: 88932.3, 0.00971143/step, 5.76346 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47863500 1909.5856 10605.7041 6913.9441 79.3644 -81633.6965 812.5441 0.0000 0.0000 24321.0643 -36991.4899 309.0752 -61312.5542 -36826.4154 311.1038 225.5632 218.9346 349845.0592 -3.3634 -5.0008 PRESSURE: 47864000 -50.7596 79.7772 121.431 79.7772 -158.756 -97.7787 121.431 -97.7787 -195.372 GPRESSURE: 47864000 -2.13786 124.358 94.3241 101.278 -56.0945 -65.0915 30.2121 -110.64 -206.839 PRESSAVG: 47864000 21.8629 14.1856 -29.9431 14.1856 -30.7076 -51.6848 -29.9431 -51.6848 -5.75049 GPRESSAVG: 47864000 20.7359 14.6486 -28.3918 15.3388 -33.4131 -54.6752 -28.343 -52.4864 -6.09307 TIMING: 47864000 CPU: 88937.1, 0.00966254/step Wall: 88937.1, 0.00966254/step, 5.73311 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47864000 1953.6214 10330.2195 6907.5526 87.0069 -81391.3520 668.0948 0.0000 0.0000 24299.4507 -37145.4063 308.8006 -61444.8570 -36960.1966 310.9824 -134.9628 -88.3571 351601.4296 -4.8651 -6.2568 PRESSURE: 47864500 -31.2264 -87.4141 -11.9037 -87.4141 652.153 -72.1896 -11.9037 -72.1896 409.808 GPRESSURE: 47864500 98.7441 -80.0556 -137.65 -155.445 557.396 -183.707 88.7034 2.0272 464.8 PRESSAVG: 47864500 -40.5241 -28.7977 7.39762 -28.7977 49.0126 -48.6291 7.39762 -48.6291 -4.46576 GPRESSAVG: 47864500 -41.4966 -29.5594 5.94273 -27.9172 49.4922 -48.2412 6.48736 -49.6434 -2.13675 TIMING: 47864500 CPU: 88942, 0.00969548/step Wall: 88942, 0.00969548/step, 5.75131 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47864500 1854.2276 10470.3420 6838.8165 86.7208 -81604.0120 833.8191 0.0000 0.0000 24516.3546 -37003.7315 311.5570 -61520.0860 -36823.1604 309.4762 343.5780 373.6467 350505.3299 1.3409 1.9529 LDB: ============= START OF LOAD BALANCING ============== 88948.1 LDB: ============== END OF LOAD BALANCING =============== 88948.1 LDB: =============== DONE WITH MIGRATION ================ 88948.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88948.5 LDB: Largest compute 95 load 0.042597 is 12.9% of average load 0.329457 LDB: Average compute 0.012421 is 3.8% of average load 0.329457 LDB: TIME 88948.5 LOAD: AVG 0.329457 MAX 0.361716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88948.5 LOAD: AVG 0.329457 MAX 0.361716 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88948.5 LOAD: AVG 0.329457 MAX 0.348343 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88948.5 LDB: =============== DONE WITH MIGRATION ================ 88948.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47865000 WRITING COORDINATES TO RESTART FILE AT STEP 47865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47865000 15.2219 80.0382 -154.639 80.0382 -172.853 168.692 -154.639 168.692 -9.16619 GPRESSURE: 47865000 56.5693 165.988 -186.545 50.4992 -207.997 203.999 -43.8983 256.142 24.6414 PRESSAVG: 47865000 69.4248 -8.95646 8.40098 -8.95646 -38.6562 -21.2452 8.40098 -21.2452 4.53577 GPRESSAVG: 47865000 69.2526 -7.21188 7.59666 -8.84749 -36.5089 -19.9262 4.77974 -20.4984 3.69516 TIMING: 47865000 CPU: 88946.9, 0.00978398/step Wall: 88946.9, 0.00978398/step, 5.80245 hours remaining, 3952.136719 MB of memory 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 1922.9108 10413.2786 6861.4752 94.0130 -81555.0251 801.4674 0.0000 0.0000 24488.2968 -36973.5833 311.2005 -61461.8801 -36785.8988 310.8747 -55.5992 -42.2621 351249.2533 11.7681 12.1463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47865000 PRESSURE: 47865500 74.4899 -295.907 -7.63678 -295.907 -130.184 -307.473 -7.63678 -307.473 231.2 GPRESSURE: 47865500 141.5 -196.411 113.22 -228.263 -157.326 -267.546 -39.399 -370.31 232.677 PRESSAVG: 47865500 24.7342 -42.595 47.5839 -42.595 -16.2314 -27.7 47.5839 -27.7 -1.80627 GPRESSAVG: 47865500 25.4787 -42.632 47.2269 -40.4606 -18.0374 -27.8313 51.9335 -30.5709 -1.22867 TIMING: 47865500 CPU: 88951.7, 0.00969503/step Wall: 88951.7, 0.00969503/step, 5.74835 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47865500 1909.9312 10318.5431 6865.4092 83.6869 -81517.2765 710.5874 0.0000 0.0000 24152.5306 -37476.5881 306.9335 -61629.1187 -37292.3190 309.7553 58.5018 72.2835 350366.9284 2.2322 2.0709 PRESSURE: 47866000 -191.904 234.986 43.019 234.986 402.126 48.8877 43.019 48.8877 278.956 GPRESSURE: 47866000 -124.55 237.272 5.02233 86.4838 255.83 40.9234 58.6609 -22.5958 403.962 PRESSAVG: 47866000 -56.811 13.0678 -24.9088 13.0678 25.6747 -110.507 -24.9088 -110.507 -6.403 GPRESSAVG: 47866000 -56.942 15.226 -22.7961 10.9939 26.5307 -112.359 -26.5888 -109.288 -5.9304 TIMING: 47866000 CPU: 88956.6, 0.00967549/step Wall: 88956.6, 0.00967549/step, 5.73542 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47866000 1935.3158 10404.1944 6865.0497 88.6057 -81470.3783 522.0955 0.0000 0.0000 24166.4954 -37488.6219 307.1110 -61655.1173 -37318.9063 307.6008 163.0596 178.4140 350935.4365 -12.5131 -12.1139 PRESSURE: 47866500 254.035 181.09 -161.976 181.09 556.691 -78.9307 -161.976 -78.9307 145.587 GPRESSURE: 47866500 171.028 343.274 -210.063 109.931 511.934 -136.179 -228.997 -151.509 247.266 PRESSAVG: 47866500 19.21 37.6666 -9.71022 37.6666 -3.9873 -99.7484 -9.71022 -99.7484 -4.99878 GPRESSAVG: 47866500 20.6281 38.1887 -10.9112 38.8014 -3.43508 -100.763 -9.88813 -99.7978 -4.77683 TIMING: 47866500 CPU: 88961.4, 0.00968287/step Wall: 88961.4, 0.00968287/step, 5.73844 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47866500 1926.4710 10293.9222 6901.7025 88.8253 -81857.6425 944.6014 0.0000 0.0000 24342.1278 -37359.9923 309.3429 -61702.1202 -37179.9991 309.2649 318.7707 310.0758 350531.4003 3.4080 4.1387 LDB: ============= START OF LOAD BALANCING ============== 88963.6 LDB: ============== END OF LOAD BALANCING =============== 88963.6 LDB: =============== DONE WITH MIGRATION ================ 88963.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88964 LDB: Largest compute 95 load 0.045866 is 13.9% of average load 0.330151 LDB: Average compute 0.012437 is 3.8% of average load 0.330151 LDB: TIME 88964 LOAD: AVG 0.330151 MAX 0.352774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88964 LOAD: AVG 0.330151 MAX 0.352774 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88964 LOAD: AVG 0.330151 MAX 0.349654 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88964 LDB: =============== DONE WITH MIGRATION ================ 88964 Info: useSync: 1 useProxySync: 0 PRESSURE: 47867000 -97.944 -255.067 -112.452 -255.067 47.0263 367.047 -112.452 367.047 759.365 GPRESSURE: 47867000 1.80385 -71.5579 22.9127 -392.572 19.9241 342.362 -79.1281 458.319 646.102 PRESSAVG: 47867000 -26.4863 29.1102 47.2616 29.1102 20.5609 -55.0095 47.2616 -55.0095 8.35402 GPRESSAVG: 47867000 -27.1427 29.5431 47.4842 27.4563 18.5862 -55.0349 48.4259 -55.2982 8.53059 TIMING: 47867000 CPU: 88966.3, 0.0097527/step Wall: 88966.3, 0.0097527/step, 5.77848 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47867000 1907.7507 10432.5960 6882.8875 89.1167 -81616.7431 616.2018 0.0000 0.0000 24340.2501 -37347.9404 309.3191 -61688.1905 -37172.3637 308.9870 236.1490 222.6099 349494.3413 0.8095 -0.0086 PRESSURE: 47867500 319.286 -48.1411 -64.4057 -48.1411 295.081 -342.09 -64.4057 -342.09 -34.1611 GPRESSURE: 47867500 257.27 -58.4257 -168.79 42.2663 232.149 -354.521 24.3876 -477.224 166.716 PRESSAVG: 47867500 6.29322 -23.2253 51.092 -23.2253 -3.21898 -42.8537 51.092 -42.8537 6.76268 GPRESSAVG: 47867500 6.31714 -22.7877 51.6523 -21.3714 -3.80961 -42.5771 52.5532 -43.0232 5.97978 TIMING: 47867500 CPU: 88971.1, 0.00967707/step Wall: 88971.1, 0.00967706/step, 5.73232 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47867500 1829.0873 10540.2698 6862.0284 89.4744 -81246.2555 598.6613 0.0000 0.0000 24377.7252 -36949.0090 309.7953 -61326.7342 -36780.0018 310.2997 193.4019 218.7118 350526.1260 3.2790 2.8291 PRESSURE: 47868000 -506.919 -118.969 -76.842 -118.969 -331.657 -180.372 -76.842 -180.372 -35.4345 GPRESSURE: 47868000 -462.311 -169.162 -66.3264 -91.5116 -352.136 -303.545 92.3646 -261.281 12.1178 PRESSAVG: 47868000 -24.2251 15.6098 35.8742 15.6098 -4.35769 -21.8044 35.8742 -21.8044 14.8559 GPRESSAVG: 47868000 -24.4349 15.1851 37.406 15.6784 -4.83638 -23.9959 35.175 -20.1263 15.2371 TIMING: 47868000 CPU: 88975.9, 0.00964488/step Wall: 88975.9, 0.00964488/step, 5.71191 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47868000 1941.3621 10543.2463 6931.8475 97.7095 -81134.2802 516.8877 0.0000 0.0000 24268.6892 -36834.5378 308.4097 -61103.2270 -36664.5706 311.3972 -291.3367 -267.4431 351088.0688 -4.5756 -4.6781 LDB: ============= START OF LOAD BALANCING ============== 88979.1 LDB: ============== END OF LOAD BALANCING =============== 88979.1 LDB: =============== DONE WITH MIGRATION ================ 88979.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88979.5 LDB: Largest compute 2515 load 0.045778 is 13.9% of average load 0.330244 LDB: Average compute 0.012485 is 3.8% of average load 0.330244 LDB: TIME 88979.5 LOAD: AVG 0.330244 MAX 0.363109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88979.5 LOAD: AVG 0.330244 MAX 0.363109 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88979.5 LOAD: AVG 0.330244 MAX 0.348657 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88979.5 LDB: =============== DONE WITH MIGRATION ================ 88979.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47868500 -197.136 155.982 -93.3405 155.982 -399.272 170.235 -93.3405 170.235 206.861 GPRESSURE: 47868500 -157.064 189.819 -88.2366 68.3178 -397.081 189.942 -135.773 181.008 189.024 PRESSAVG: 47868500 -19.5013 -18.6628 4.99764 -18.6628 -18.3171 10.9552 4.99764 10.9552 17.3374 GPRESSAVG: 47868500 -18.245 -19.1125 4.33261 -19.8673 -18.9929 8.4645 5.56196 8.63469 15.1454 TIMING: 47868500 CPU: 88980.8, 0.00971205/step Wall: 88980.8, 0.00971205/step, 5.75035 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47868500 1879.9031 10473.2056 6924.1351 94.8028 -81175.1238 447.3353 0.0000 0.0000 24480.7209 -36875.0210 311.1042 -61355.7418 -36691.3803 311.6599 -129.8490 -121.7070 350975.6867 -6.8270 -7.3642 PRESSURE: 47869000 211.8 198.903 243.265 198.903 328.401 236.365 243.265 236.365 12.6261 GPRESSURE: 47869000 170.801 176.643 139.766 287.518 388.359 340.859 -9.01639 140.857 -27.2621 PRESSAVG: 47869000 73.6693 -1.1751 -73.9901 -1.1751 -19.4551 -9.99771 -73.9901 -9.99771 0.542613 GPRESSAVG: 47869000 74.1255 -2.58944 -71.3182 -0.686956 -20.203 -9.15701 -73.2901 -10.0299 0.106801 TIMING: 47869000 CPU: 88985.6, 0.00967203/step Wall: 88985.6, 0.00967203/step, 5.7253 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47869000 1901.6846 10436.9836 6848.2757 92.6187 -81620.6058 815.6412 0.0000 0.0000 24601.3625 -36924.0394 312.6373 -61525.4020 -36740.6237 311.3695 184.2758 177.2994 351174.8804 18.2523 18.0098 PRESSURE: 47869500 143.175 182.752 -114.428 182.752 -134.145 -126.001 -114.428 -126.001 95.7122 GPRESSURE: 47869500 411.788 103.1 -76.4004 233.227 -277.062 15.9462 -18.4901 -79.7595 62.3373 PRESSAVG: 47869500 -8.98614 21.3579 16.7483 21.3579 59.2954 -32.1253 16.7483 -32.1253 1.94353 GPRESSAVG: 47869500 -8.23498 21.4356 16.3513 21.1921 60.121 -32.682 16.3609 -31.9485 1.88431 TIMING: 47869500 CPU: 88990.5, 0.00978667/step Wall: 88990.5, 0.00978667/step, 5.79181 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47869500 1982.3563 10397.5748 6953.4338 84.7007 -81756.9941 683.1697 0.0000 0.0000 24556.4123 -37099.3465 312.0661 -61655.7588 -36923.0307 311.3178 34.9143 65.6878 349673.2509 17.4176 17.9234 LDB: ============= START OF LOAD BALANCING ============== 88994.7 LDB: ============== END OF LOAD BALANCING =============== 88994.7 LDB: =============== DONE WITH MIGRATION ================ 88994.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88995.1 LDB: Largest compute 2612 load 0.043525 is 13.1% of average load 0.331200 LDB: Average compute 0.012482 is 3.8% of average load 0.331200 LDB: TIME 88995.1 LOAD: AVG 0.3312 MAX 0.351484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 88995.1 LOAD: AVG 0.3312 MAX 0.351484 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 88995.1 LOAD: AVG 0.3312 MAX 0.35041 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 88995.1 LDB: =============== DONE WITH MIGRATION ================ 88995.1 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 -2.62143 27.0602 -6.02261 27.0602 -141.589 176.09 -6.02261 176.09 638.822 GPRESSURE: 47870000 92.0327 143.766 -88.7239 60.2737 -141.974 216.126 84.7743 37.502 567.807 PRESSAVG: 47870000 1.31342 -3.77977 36.4452 -3.77977 21.075 -24.4464 36.4452 -24.4464 -39.063 GPRESSAVG: 47870000 2.67747 -3.8152 37.2097 -1.91573 21.265 -23.1267 34.9578 -24.9794 -39.0225 TIMING: 47870000 CPU: 88995.4, 0.00983523/step Wall: 88995.4, 0.00983523/step, 5.81918 hours remaining, 3952.136719 MB of memory 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 1974.4400 10459.6875 6914.1614 93.7923 -81538.9965 911.6894 0.0000 0.0000 24121.1034 -37064.1225 306.5341 -61185.2259 -36888.1043 310.4146 164.8705 172.6220 350172.1875 -5.5582 -5.0267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47870000 PRESSURE: 47870500 -203.305 135.489 164.431 135.489 -281.168 32.5722 164.431 32.5722 -123.856 GPRESSURE: 47870500 -4.35988 234.122 153.296 270.344 -246.836 78.3033 296.485 128.78 -302.143 PRESSAVG: 47870500 -10.6201 55.7012 -7.13515 55.7012 0.321608 -22.4793 -7.13515 -22.4793 14.1406 GPRESSAVG: 47870500 -8.46317 55.6611 -6.08758 55.6026 1.21085 -22.0537 -5.73697 -22.8151 12.6523 TIMING: 47870500 CPU: 89000.3, 0.00981914/step Wall: 89000.3, 0.00981914/step, 5.8083 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47870500 1958.6800 10435.1686 6895.2882 87.7093 -81699.8644 856.8510 0.0000 0.0000 24401.7750 -37064.3923 310.1009 -61466.1674 -36887.6640 310.5596 -202.7763 -184.4465 349968.0496 1.2807 1.8000 PRESSURE: 47871000 345.472 205.455 0.366464 205.455 535.337 -222.652 0.366464 -222.652 -535.769 GPRESSURE: 47871000 406.359 248.671 53.8817 278.212 409.084 -93.5302 -44.0831 -120.405 -414.653 PRESSAVG: 47871000 -0.389131 24.9693 94.5975 24.9693 -20.7108 -0.97731 94.5975 -0.97731 0.616576 GPRESSAVG: 47871000 0.275534 25.2134 93.0631 24.1871 -20.7732 -0.0754638 94.009 -0.72605 1.35852 TIMING: 47871000 CPU: 89005.2, 0.00967458/step Wall: 89005.2, 0.00967458/step, 5.72144 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47871000 1883.3688 10394.2625 6929.8007 85.5482 -81648.0243 887.7196 0.0000 0.0000 24590.1592 -36877.1653 312.4949 -61467.3244 -36683.9387 310.1298 115.0133 133.5968 351211.8847 -6.8278 -6.3797 LDB: ============= START OF LOAD BALANCING ============== 89010.3 LDB: ============== END OF LOAD BALANCING =============== 89010.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89010.3 LDB: ============= START OF LOAD BALANCING ============== 89010.7 LDB: Largest compute 2612 load 0.043191 is 13.1% of average load 0.330454 LDB: Average compute 0.012459 is 3.8% of average load 0.330454 LDB: TIME 89010.7 LOAD: AVG 0.330454 MAX 0.355297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89010.7 LOAD: AVG 0.330454 MAX 0.355297 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89010.7 LOAD: AVG 0.330454 MAX 0.348484 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89010.7 LDB: =============== DONE WITH MIGRATION ================ 89010.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47871500 -286.866 -107.321 -257.501 -107.321 287.361 228.373 -257.501 228.373 235.773 GPRESSURE: 47871500 -160.361 -144.104 -231.005 -166.753 230.419 83.611 -319.177 196.885 224.671 PRESSAVG: 47871500 -17.769 35.5785 18.9524 35.5785 4.45959 -5.56369 18.9524 -5.56369 -18.2657 GPRESSAVG: 47871500 -20.8576 34.9525 21.4348 35.4971 4.18711 -4.0166 17.9044 -8.38877 -18.8143 TIMING: 47871500 CPU: 89010, 0.00970009/step Wall: 89010, 0.00970009/step, 5.73518 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47871500 1949.3210 10465.9976 6947.0170 98.8289 -81604.2902 846.3804 0.0000 0.0000 24323.3587 -36973.3867 309.1044 -61296.7454 -36792.9382 310.1513 78.7558 98.2430 350413.6999 -10.5250 -11.8283 PRESSURE: 47872000 404.847 -167.905 178.9 -167.905 -6.41397 9.13124 178.9 9.13124 -242.492 GPRESSURE: 47872000 418.577 -291.226 294.343 76.7315 65.6337 135.582 154.112 -94.3726 -199.387 PRESSAVG: 47872000 -95.0754 22.5501 -48.7404 22.5501 51.1056 -4.27142 -48.7404 -4.27142 17.0267 GPRESSAVG: 47872000 -96.7222 22.3287 -49.5693 24.7181 52.4942 -6.13055 -45.9766 -2.97112 19.3122 TIMING: 47872000 CPU: 89014.9, 0.00969954/step Wall: 89014.9, 0.00969955/step, 5.73351 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47872000 1883.1090 10387.9619 6956.1284 82.3592 -81531.7993 761.5563 0.0000 0.0000 24321.0163 -37139.6682 309.0746 -61460.6845 -36968.1984 309.8650 51.9802 94.9411 351609.0929 -8.9810 -8.3053 PRESSURE: 47872500 34.7847 239.746 -150.752 239.746 -39.6804 143.787 -150.752 143.787 -405.459 GPRESSURE: 47872500 -84.9323 192.537 -131.964 338.081 65.9926 147.944 4.90105 -16.4251 -331.758 PRESSAVG: 47872500 -38.2518 29.3578 -3.75456 29.3578 37.2337 38.4923 -3.75456 38.4923 -14.8283 GPRESSAVG: 47872500 -38.6496 29.3876 -2.49656 28.0527 37.8432 39.4569 -7.02098 36.1144 -15.8771 TIMING: 47872500 CPU: 89019.7, 0.0096514/step Wall: 89019.7, 0.0096514/step, 5.70371 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47872500 1881.6687 10479.2938 6960.2601 98.2531 -81722.9057 673.6366 0.0000 0.0000 24441.0026 -37188.7908 310.5994 -61629.7934 -36999.1331 309.8386 -136.7848 -116.8991 350294.1440 -5.2821 -5.5611 LDB: ============= START OF LOAD BALANCING ============== 89025.8 LDB: ============== END OF LOAD BALANCING =============== 89025.8 LDB: =============== DONE WITH MIGRATION ================ 89025.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89026.2 LDB: Largest compute 2812 load 0.044730 is 13.6% of average load 0.328805 LDB: Average compute 0.012459 is 3.8% of average load 0.328805 LDB: TIME 89026.2 LOAD: AVG 0.328805 MAX 0.351849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89026.2 LOAD: AVG 0.328805 MAX 0.351849 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89026.2 LOAD: AVG 0.328805 MAX 0.348233 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89026.2 LDB: =============== DONE WITH MIGRATION ================ 89026.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47873000 21.6679 -38.2227 82.8502 -38.2227 -268.344 155.442 82.8502 155.442 -139.189 GPRESSURE: 47873000 -106.87 -37.2172 50.2461 -1.1491 -185.418 257.281 39.9014 73.2807 69.476 PRESSAVG: 47873000 10.5649 0.54109 1.00542 0.54109 30.2231 9.87907 1.00542 9.87907 -13.5909 GPRESSAVG: 47873000 11.3282 -0.423067 0.960394 2.20783 31.649 10.7687 2.34497 9.48875 -15.2676 TIMING: 47873000 CPU: 89024.6, 0.00973604/step Wall: 89024.6, 0.00973605/step, 5.75238 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47873000 1943.0618 10400.4733 6959.4553 88.2360 -81735.0970 782.7011 0.0000 0.0000 24371.4319 -37189.7376 309.7153 -61561.1694 -37012.5263 309.8428 -128.6219 -74.2705 350479.3378 9.0657 9.2365 PRESSURE: 47873500 336.286 -179.885 -30.6666 -179.885 240.522 47.5063 -30.6666 47.5063 476.014 GPRESSURE: 47873500 292.306 -282.906 -26.092 -141.969 351.607 105.306 -155.181 -55.3903 495.893 PRESSAVG: 47873500 49.6383 7.41884 -14.3598 7.41884 -16.2661 29.7423 -14.3598 29.7423 -15.193 GPRESSAVG: 47873500 48.2755 11.1848 -13.3766 5.63834 -16.8751 29.1572 -15.6459 30.1464 -16.5191 TIMING: 47873500 CPU: 89029.4, 0.00967258/step Wall: 89029.4, 0.00967258/step, 5.71354 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47873500 1899.1497 10428.5905 6922.1036 92.8388 -81646.1091 822.4612 0.0000 0.0000 24218.5507 -37262.4145 307.7725 -61480.9652 -37093.8788 309.4935 350.9405 379.9355 349857.0358 6.0598 4.9604 PRESSURE: 47874000 -186.306 78.8477 -53.1382 78.8477 267.543 96.7971 -53.1382 96.7971 386.365 GPRESSURE: 47874000 -52.4606 -70.5276 -169.183 -22.5788 221.831 111.295 -77.3357 119.537 341.41 PRESSAVG: 47874000 -26.6927 35.227 23.926 35.227 30.9566 8.6514 23.926 8.6514 20.7034 GPRESSAVG: 47874000 -25.8655 34.1982 21.2307 34.603 30.0164 8.13358 27.7457 7.79688 18.7878 TIMING: 47874000 CPU: 89034.2, 0.00966889/step Wall: 89034.2, 0.00966889/step, 5.71002 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47874000 1947.1103 10348.7905 6899.7684 92.4956 -81967.5359 781.1759 0.0000 0.0000 24391.1882 -37507.0070 309.9664 -61898.1952 -37330.4631 308.3332 155.8676 170.2601 350266.8869 8.3224 7.6462 PRESSURE: 47874500 268.987 28.7631 55.4503 28.7631 -50.8174 118.55 55.4503 118.55 -30.1728 GPRESSURE: 47874500 310.541 -17.4353 -0.125143 82.8241 -57.1662 145.538 154.823 190.351 -27.7823 PRESSAVG: 47874500 -44.6845 29.8097 7.73497 29.8097 42.2907 7.43345 7.73497 7.43345 2.32323 GPRESSAVG: 47874500 -45.0309 29.7785 8.86437 33.1633 43.2564 7.65796 6.87543 6.53107 4.01689 TIMING: 47874500 CPU: 89039.1, 0.00962776/step Wall: 89039.1, 0.00962776/step, 5.68439 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47874500 1921.7325 10436.1433 6914.9732 106.7801 -81747.5403 743.8117 0.0000 0.0000 24134.5124 -37489.5871 306.7045 -61624.0995 -37321.8168 309.2308 62.6656 75.1975 349876.8054 -0.0235 0.7475 LDB: ============= START OF LOAD BALANCING ============== 89041.3 LDB: ============== END OF LOAD BALANCING =============== 89041.3 LDB: =============== DONE WITH MIGRATION ================ 89041.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89041.6 LDB: Largest compute 2514 load 0.043980 is 13.3% of average load 0.329530 LDB: Average compute 0.012467 is 3.8% of average load 0.329530 LDB: TIME 89041.6 LOAD: AVG 0.32953 MAX 0.353497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89041.6 LOAD: AVG 0.32953 MAX 0.353497 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89041.6 LOAD: AVG 0.32953 MAX 0.348467 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89041.6 LDB: =============== DONE WITH MIGRATION ================ 89041.6 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 -46.5433 -510.868 100.869 -510.868 -333.396 -16.9009 100.869 -16.9009 -166.281 GPRESSURE: 47875000 -129.635 -493.684 112.727 -384.357 -316.439 11.4453 12.8441 85.9938 -60.8166 PRESSAVG: 47875000 -6.44202 20.7471 14.8939 20.7471 24.1593 24.6358 14.8939 24.6358 -21.9979 GPRESSAVG: 47875000 -6.70524 20.1369 14.499 20.0682 24.425 24.4597 16.6919 24.515 -20.8325 TIMING: 47875000 CPU: 89043.9, 0.00964314/step Wall: 89043.9, 0.00964314/step, 5.69213 hours remaining, 3952.136719 MB of memory 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 1886.7700 10395.1722 6884.0271 95.3130 -81680.6564 649.9864 0.0000 0.0000 24363.8884 -37405.4993 309.6195 -61769.3877 -37219.4756 308.9746 -182.0735 -168.9635 351186.6390 -1.4269 -1.0376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47875000 PRESSURE: 47875500 228.764 155.759 -215.354 155.759 -214.603 -68.1481 -215.354 -68.1481 78.698 GPRESSURE: 47875500 214.735 73.7429 -197.15 110.391 -205.454 -36.4786 -300.706 -12.6491 106.629 PRESSAVG: 47875500 -23.0568 11.8468 -48.8917 11.8468 -39.1307 38.4987 -48.8917 38.4987 18.3125 GPRESSAVG: 47875500 -21.5759 12.8017 -48.1481 12.3742 -38.7689 37.9798 -49.2723 39.8366 18.2662 TIMING: 47875500 CPU: 89048.7, 0.00970392/step Wall: 89048.7, 0.00970392/step, 5.72666 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47875500 1913.0144 10399.0513 6859.8066 98.1003 -81723.4224 677.4289 0.0000 0.0000 24522.6295 -37253.3914 311.6368 -61776.0209 -37069.2487 309.0673 30.9527 38.6365 351035.3997 -14.6250 -14.0262 PRESSURE: 47876000 353.244 208.444 -88.424 208.444 461.141 -176.052 -88.424 -176.052 -323.468 GPRESSURE: 47876000 409.885 39.6737 -93.6809 169.834 464.224 -149.703 65.1739 -42.453 -308.186 PRESSAVG: 47876000 -10.335 -23.8637 18.0103 -23.8637 0.966333 2.67256 18.0103 2.67256 16.0698 GPRESSAVG: 47876000 -11.1115 -25.1419 17.0251 -25.0775 2.88462 1.22076 18.7683 1.94844 15.443 TIMING: 47876000 CPU: 89053.6, 0.00970967/step Wall: 89053.6, 0.00970967/step, 5.7287 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47876000 1905.4946 10587.3911 6932.6082 85.2011 -81462.3456 536.6432 0.0000 0.0000 24389.9495 -37025.0579 309.9507 -61415.0074 -36842.8720 309.4862 163.6391 188.6411 350230.5933 2.2337 2.4054 LDB: ============= START OF LOAD BALANCING ============== 89056.8 LDB: ============== END OF LOAD BALANCING =============== 89056.8 LDB: =============== DONE WITH MIGRATION ================ 89056.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89057.2 LDB: Largest compute 2514 load 0.044143 is 13.3% of average load 0.330721 LDB: Average compute 0.012450 is 3.8% of average load 0.330721 LDB: TIME 89057.2 LOAD: AVG 0.330721 MAX 0.363348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89057.2 LOAD: AVG 0.330721 MAX 0.363348 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89057.2 LOAD: AVG 0.330721 MAX 0.350151 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89057.2 LDB: =============== DONE WITH MIGRATION ================ 89057.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47876500 153.624 -14.0776 -400.167 -14.0776 71.3288 -30.2869 -400.167 -30.2869 54.7245 GPRESSURE: 47876500 160.242 215.576 -532.358 -70.4208 107.052 119.515 -225.375 1.69822 62.0933 PRESSAVG: 47876500 -19.7752 48.9526 -45.3412 48.9526 10.869 26.1101 -45.3412 26.1101 -8.87203 GPRESSAVG: 47876500 -19.9991 49.4247 -47.1135 48.1764 9.41123 25.8903 -45.4278 25.6202 -7.78538 TIMING: 47876500 CPU: 89058.5, 0.00974189/step Wall: 89058.5, 0.00974189/step, 5.74636 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47876500 1919.5871 10396.9886 6887.3548 83.6038 -81201.1814 513.6032 0.0000 0.0000 24292.1728 -37107.8712 308.7081 -61400.0440 -36928.1098 310.2075 93.2258 109.7957 350415.0416 -5.9261 -6.1244 PRESSURE: 47877000 -87.1722 -81.016 391.122 -81.016 -703.387 -73.5062 391.122 -73.5062 74.7808 GPRESSURE: 47877000 -149.705 -189.274 472.361 101.935 -525.078 -88.815 296.311 -53.7386 26.1708 PRESSAVG: 47877000 34.4404 -10.7837 17.8279 -10.7837 -42.3981 42.6868 17.8279 42.6868 10.3908 GPRESSAVG: 47877000 35.2583 -10.962 20.4054 -10.0706 -43.2415 42.3684 17.5386 43.0337 11.4484 TIMING: 47877000 CPU: 89063.3, 0.00972419/step Wall: 89063.3, 0.00972419/step, 5.73457 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47877000 1862.9145 10451.6573 6871.4805 93.0957 -81629.7545 615.0618 0.0000 0.0000 24155.3100 -37580.2348 306.9688 -61735.5447 -37408.2192 308.5866 -238.5928 -216.2040 350350.1648 0.8111 1.1550 PRESSURE: 47877500 -438.202 -237.955 -100.57 -237.955 -934.217 173.25 -100.57 173.25 -166.61 GPRESSURE: 47877500 -534.893 -253.24 -272.226 -114.743 -816.477 275.657 -100.867 236.928 -163.056 PRESSAVG: 47877500 -19.8505 -17.5062 -12.1609 -17.5062 16.2344 23.3082 -12.1609 23.3082 2.41775 GPRESSAVG: 47877500 -18.4977 -18.5094 -12.8686 -16.6666 15.6062 23.3184 -10.7972 24.2399 3.68119 TIMING: 47877500 CPU: 89068.2, 0.00971144/step Wall: 89068.2, 0.00971144/step, 5.7257 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47877500 1866.2107 10477.0498 6858.0176 81.7099 -81536.9841 635.6838 0.0000 0.0000 24251.5940 -37366.7183 308.1924 -61618.3123 -37197.1722 307.6403 -513.0095 -504.8086 351200.3829 -0.3994 0.2632 LDB: ============= START OF LOAD BALANCING ============== 89072.3 LDB: ============== END OF LOAD BALANCING =============== 89072.3 LDB: =============== DONE WITH MIGRATION ================ 89072.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89072.7 LDB: Largest compute 130 load 0.045341 is 13.7% of average load 0.330820 LDB: Average compute 0.012445 is 3.8% of average load 0.330820 LDB: TIME 89072.7 LOAD: AVG 0.33082 MAX 0.358297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89072.7 LOAD: AVG 0.33082 MAX 0.358297 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89072.7 LOAD: AVG 0.33082 MAX 0.350079 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89072.7 LDB: =============== DONE WITH MIGRATION ================ 89072.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47878000 16.1041 232.523 -432.163 232.523 328.944 -74.277 -432.163 -74.277 -263.94 GPRESSURE: 47878000 94.0594 140.27 -391.561 252.934 249.698 -34.2176 -411.44 -126.9 -269.894 PRESSAVG: 47878000 -34.1431 -16.5848 -45.2559 -16.5848 6.1408 -53.5676 -45.2559 -53.5676 -20.9452 GPRESSAVG: 47878000 -32.8415 -17.0777 -45.6435 -19.5563 5.92691 -52.5242 -43.7386 -56.0221 -21.7864 TIMING: 47878000 CPU: 89073.1, 0.00975988/step Wall: 89073.1, 0.00975988/step, 5.75291 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47878000 1921.9488 10457.1111 6924.2857 84.3529 -81755.8810 877.6564 0.0000 0.0000 24463.4783 -37027.0477 310.8851 -61490.5260 -36845.1434 310.1345 27.0360 24.6211 351525.7223 -16.3159 -16.2337 PRESSURE: 47878500 -464.374 58.0273 298.519 58.0273 48.2656 167.918 298.519 167.918 -685.42 GPRESSURE: 47878500 -376.254 -118.162 512.352 -136.33 -72.2613 153.772 308.381 227.128 -636.763 PRESSAVG: 47878500 6.49384 -47.0613 30.1992 -47.0613 2.19905 5.27068 30.1992 5.27068 23.7687 GPRESSAVG: 47878500 6.91457 -46.6529 28.3099 -48.2778 1.10605 5.27655 31.698 7.07058 22.8538 TIMING: 47878500 CPU: 89077.9, 0.00964883/step Wall: 89077.9, 0.00964883/step, 5.68611 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47878500 1858.1301 10492.1398 6908.1377 93.2495 -81601.5216 568.0792 0.0000 0.0000 24215.8045 -37465.9808 307.7376 -61681.7853 -37287.8416 309.8273 -367.1760 -361.7597 351164.0954 10.8205 10.2915 PRESSURE: 47879000 -232.102 158.572 14.9371 158.572 -157.441 -231.416 14.9371 -231.416 -515.465 GPRESSURE: 47879000 -397.125 245.949 -68.5718 224.085 41.45 -183.915 10.2924 -115.988 -469.935 PRESSAVG: 47879000 32.9854 18.4059 13.9472 18.4059 18.1501 14.7165 13.9472 14.7165 -22.197 GPRESSAVG: 47879000 32.3912 17.1731 13.7214 18.257 16.8165 14.2578 12.3449 12.802 -20.1024 TIMING: 47879000 CPU: 89082.7, 0.00963506/step Wall: 89082.7, 0.00963506/step, 5.67666 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47879000 1946.4085 10372.6343 6892.3443 89.8905 -81387.1009 390.4947 0.0000 0.0000 24258.9432 -37436.3854 308.2858 -61695.3287 -37264.4247 308.4969 -301.6695 -275.2033 350085.5517 9.6462 9.7017 LDB: ============= START OF LOAD BALANCING ============== 89087.8 LDB: ============== END OF LOAD BALANCING =============== 89087.8 LDB: =============== DONE WITH MIGRATION ================ 89087.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89088.2 LDB: Largest compute 95 load 0.044643 is 13.5% of average load 0.331611 LDB: Average compute 0.012455 is 3.8% of average load 0.331611 LDB: TIME 89088.2 LOAD: AVG 0.331611 MAX 0.356813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89088.2 LOAD: AVG 0.331611 MAX 0.356813 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89088.2 LOAD: AVG 0.331611 MAX 0.351323 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89088.2 LDB: =============== DONE WITH MIGRATION ================ 89088.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47879500 386.987 -43.7707 80.8498 -43.7707 -140.55 245.245 80.8498 245.245 202.117 GPRESSURE: 47879500 402.109 120.388 6.9687 101.424 -119.371 135.816 134.484 151.931 251.878 PRESSAVG: 47879500 -3.02967 10.084 -85.7192 10.084 -2.85558 33.5958 -85.7192 33.5958 17.5576 GPRESSAVG: 47879500 -3.91245 10.5672 -85.461 10.6119 -4.30236 32.261 -84.3371 32.5478 17.6644 TIMING: 47879500 CPU: 89087.6, 0.00973689/step Wall: 89087.6, 0.00973689/step, 5.7353 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47879500 1867.8541 10374.1729 6922.2626 97.5916 -81749.3426 847.9070 0.0000 0.0000 24397.7462 -37241.8081 310.0497 -61639.5543 -37063.2806 309.0649 149.5182 178.2056 350010.2205 3.8908 3.1499 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 -116.865 130.05 -429.241 130.05 -12.5993 -54.8801 -429.241 -54.8801 -782.231 GPRESSURE: 47880000 -148.446 56.1424 -434.984 133.597 -104.149 -28.3804 -388.998 -140.819 -624.821 PRESSAVG: 47880000 7.37463 -2.29157 -53.5972 -2.29157 -29.142 -62.6938 -53.5972 -62.6938 -0.923889 GPRESSAVG: 47880000 8.45649 -2.34165 -55.665 -1.54577 -29.3269 -62.8278 -53.6286 -62.0204 0.515466 TIMING: 47880000 CPU: 89092.4, 0.00964084/step Wall: 89092.4, 0.00964084/step, 5.67738 hours remaining, 3952.136719 MB of memory 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 1944.1441 10411.1952 6896.0050 90.8027 -81174.9573 388.5000 0.0000 0.0000 24497.9388 -36946.3714 311.3230 -61444.3102 -36758.6466 310.8551 -303.8984 -292.4721 352347.5234 -7.5638 -6.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47880000 PRESSURE: 47880500 411.043 30.6897 -101.502 30.6897 466.226 275.883 -101.502 275.883 0.548887 GPRESSURE: 47880500 410.128 -29.0945 -235.076 -24.6117 432.286 279.479 -148.88 149.176 96.2364 PRESSAVG: 47880500 54.9569 10.2154 -5.21017 10.2154 -31.2593 -31.3698 -5.21017 -31.3698 -26.6083 GPRESSAVG: 47880500 52.3851 13.7939 -4.79278 11.0735 -29.6251 -32.4148 -5.10464 -31.3688 -24.3434 TIMING: 47880500 CPU: 89097.4, 0.00994638/step Wall: 89097.4, 0.00994638/step, 5.85593 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47880500 1915.8969 10580.1099 6918.8992 94.4532 -81539.1969 759.8812 0.0000 0.0000 24466.2388 -36803.7178 310.9201 -61269.9566 -36632.7687 311.2187 292.6060 312.8834 350989.0466 -0.9702 -0.5278 LDB: ============= START OF LOAD BALANCING ============== 89103.4 LDB: ============== END OF LOAD BALANCING =============== 89103.4 LDB: =============== DONE WITH MIGRATION ================ 89103.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89103.8 LDB: Largest compute 2612 load 0.044564 is 13.5% of average load 0.330020 LDB: Average compute 0.012459 is 3.8% of average load 0.330020 LDB: TIME 89103.8 LOAD: AVG 0.33002 MAX 0.361321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89103.8 LOAD: AVG 0.33002 MAX 0.361321 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89103.8 LOAD: AVG 0.33002 MAX 0.349574 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89103.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89103.8 PRESSURE: 47881000 431.395 316.156 36.7951 316.156 142.447 -127.365 36.7951 -127.365 551.174 GPRESSURE: 47881000 401.487 245.245 223.164 283.87 214.427 -114.578 78.942 -1.64565 509.472 PRESSAVG: 47881000 85.0578 72.8908 20.5678 72.8908 -32.5464 -57.6515 20.5678 -57.6515 35.0516 GPRESSAVG: 47881000 85.9668 70.8748 20.1479 73.681 -32.1327 -58.0143 20.7507 -58.5194 34.2758 TIMING: 47881000 CPU: 89102.2, 0.00964522/step Wall: 89102.2, 0.00964522/step, 5.67728 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47881000 1946.3148 10585.9044 6962.5182 78.4245 -81688.0122 801.7703 0.0000 0.0000 24702.2891 -36610.7909 313.9199 -61313.0800 -36423.6706 311.0218 375.0055 375.1287 349327.2371 29.1877 29.3700 PRESSURE: 47881500 312.665 -279.265 205.155 -279.265 451.557 -197.168 205.155 -197.168 457.608 GPRESSURE: 47881500 379.329 -102.753 208.269 -355.006 463.788 -4.67228 333.524 -36.7006 431.155 PRESSAVG: 47881500 22.4814 -8.49005 22.6014 -8.49005 -56.7989 -54.0554 22.6014 -54.0554 28.0241 GPRESSAVG: 47881500 20.2097 -6.63578 21.5634 -8.1311 -57.2286 -56.252 22.5566 -52.6017 28.0401 TIMING: 47881500 CPU: 89107, 0.00963313/step Wall: 89107, 0.00963313/step, 5.66883 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47881500 1860.0771 10565.1848 6979.3704 94.5384 -81613.6156 796.1354 0.0000 0.0000 24441.9106 -36876.3988 310.6110 -61318.3095 -36700.2295 311.6340 407.2767 424.7576 350175.0087 -2.0978 -2.9929 PRESSURE: 47882000 -43.5335 -153 -300.901 -153 198.924 -201.538 -300.901 -201.538 -260.198 GPRESSURE: 47882000 82.5239 -50.313 -238.084 -209.848 -7.41055 -167.116 -264.881 -178.965 -89.2645 PRESSAVG: 47882000 30.7381 -20.8065 -21.6581 -20.8065 5.69783 -48.2066 -21.6581 -48.2066 1.90838 GPRESSAVG: 47882000 30.8021 -20.8155 -20.1386 -19.5674 5.32628 -49.2057 -23.2511 -47.8101 2.7915 TIMING: 47882000 CPU: 89111.9, 0.00981492/step Wall: 89111.9, 0.00981492/step, 5.77445 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47882000 1954.6698 10429.8981 6858.8620 114.4507 -81402.7542 598.9168 0.0000 0.0000 24408.6600 -37037.2969 310.1884 -61445.9569 -36859.4559 310.1813 -34.9357 -4.7171 351613.9862 12.7814 12.9733 PRESSURE: 47882500 -697.384 54.1709 96.5826 54.1709 3.12842 -47.2891 96.5826 -47.2891 -198.709 GPRESSURE: 47882500 -501.545 255.804 71.7747 27.6907 -165.803 -108.078 182.231 -6.79929 -157.362 PRESSAVG: 47882500 10.6026 -10.776 -20.8192 -10.776 -49.3409 -65.9551 -20.8192 -65.9551 7.55214 GPRESSAVG: 47882500 10.4392 -9.21974 -21.1325 -11.9341 -48.4679 -65.118 -20.2358 -66.2681 8.70154 TIMING: 47882500 CPU: 89116.8, 0.00975899/step Wall: 89116.8, 0.00975899/step, 5.74018 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47882500 1926.3571 10466.0233 6925.6556 101.4363 -81597.0022 630.1809 0.0000 0.0000 24418.4785 -37128.8704 310.3132 -61547.3489 -36945.3597 310.4064 -297.6549 -274.9033 349800.7576 -10.3954 -9.7757 LDB: ============= START OF LOAD BALANCING ============== 89119 LDB: ============== END OF LOAD BALANCING =============== 89119 LDB: =============== DONE WITH MIGRATION ================ 89119 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89119.4 LDB: Largest compute 100 load 0.042985 is 13.0% of average load 0.330903 LDB: Average compute 0.012448 is 3.8% of average load 0.330903 LDB: TIME 89119.4 LOAD: AVG 0.330903 MAX 0.366451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89119.4 LOAD: AVG 0.330903 MAX 0.366451 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89119.4 LOAD: AVG 0.330903 MAX 0.349448 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89119.4 LDB: =============== DONE WITH MIGRATION ================ 89119.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47883000 -288.668 -132.631 88.1175 -132.631 -30.5854 233.944 88.1175 233.944 450.036 GPRESSURE: 47883000 -222.668 -122.418 57.1037 -200.097 46.8878 106.485 197.172 267.825 380.413 PRESSAVG: 47883000 35.023 -30.4162 -47.1385 -30.4162 -45.8297 42.2795 -47.1385 42.2795 0.398252 GPRESSAVG: 47883000 32.7355 -31.1697 -48.4143 -32.3292 -47.1015 40.7996 -45.8843 41.6968 0.429513 TIMING: 47883000 CPU: 89121.7, 0.00980229/step Wall: 89121.7, 0.00980229/step, 5.76429 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47883000 1901.8851 10356.6226 6909.1278 93.6361 -81376.5937 556.6302 0.0000 0.0000 24614.4893 -36944.2026 312.8041 -61558.6918 -36765.1237 310.0950 43.5942 68.2112 350162.7731 -3.4695 -4.6455 PRESSURE: 47883500 -106.898 114.1 -14.1778 114.1 -477.557 32.519 -14.1778 32.519 -359.032 GPRESSURE: 47883500 -202.851 150.71 -111.855 190.279 -341.083 84.371 -304.408 -6.09827 -311.117 PRESSAVG: 47883500 49.7245 61.8709 -4.01969 61.8709 -18.6809 42.9196 -4.01969 42.9196 -27.7846 GPRESSAVG: 47883500 51.0681 60.9223 -4.2645 64.3026 -17.0239 43.5781 -4.67606 43.4228 -28.551 TIMING: 47883500 CPU: 89126.6, 0.00972951/step Wall: 89126.6, 0.00972951/step, 5.72014 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47883500 1895.7688 10332.8853 6924.8207 100.6041 -81676.5052 707.3536 0.0000 0.0000 24435.7681 -37279.3045 310.5329 -61715.0726 -37094.1100 310.1572 -314.4955 -285.0170 350848.0989 1.0863 1.8311 PRESSURE: 47884000 45.4951 -150.99 -32.9098 -150.99 -335.323 -166.532 -32.9098 -166.532 -81.1931 GPRESSURE: 47884000 -147.526 -240.414 38.3849 -84.9014 -186.652 -47.6092 -72.4287 -143.149 -15.9241 PRESSAVG: 47884000 24.7204 -10.9301 -52.3085 -10.9301 -19.3779 5.97137 -52.3085 5.97137 16.3502 GPRESSAVG: 47884000 25.7408 -10.034 -52.0221 -13.0626 -20.4728 4.96991 -53.4462 7.2813 15.193 TIMING: 47884000 CPU: 89131.4, 0.00971302/step Wall: 89131.4, 0.00971302/step, 5.7091 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47884000 1919.3047 10370.8940 6877.3006 89.8368 -81761.0220 651.6678 0.0000 0.0000 24259.7628 -37592.2553 308.2962 -61852.0181 -37408.7115 308.5154 -123.6736 -116.7007 350764.3214 7.2309 6.8203 LDB: ============= START OF LOAD BALANCING ============== 89134.6 LDB: ============== END OF LOAD BALANCING =============== 89134.6 LDB: =============== DONE WITH MIGRATION ================ 89134.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89135 LDB: Largest compute 2605 load 0.042523 is 12.9% of average load 0.330448 LDB: Average compute 0.012461 is 3.8% of average load 0.330448 LDB: TIME 89135 LOAD: AVG 0.330448 MAX 0.360193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89135 LOAD: AVG 0.330448 MAX 0.360193 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89135 LOAD: AVG 0.330448 MAX 0.349905 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89135 LDB: =============== DONE WITH MIGRATION ================ 89135 Info: useSync: 1 useProxySync: 0 PRESSURE: 47884500 -521.96 7.71734 227.457 7.71734 -347.002 315.787 227.457 315.787 -568.938 GPRESSURE: 47884500 -580.781 139.359 167.398 52.2453 -135.167 333.596 149.169 232.943 -651.522 PRESSAVG: 47884500 21.4725 24.7176 3.28461 24.7176 -45.7936 49.6815 3.28461 49.6815 22.6155 GPRESSAVG: 47884500 22.9213 24.2123 1.81196 24.3865 -45.8705 49.5705 3.70203 49.1327 22.8794 TIMING: 47884500 CPU: 89136.3, 0.00972839/step Wall: 89136.3, 0.00972839/step, 5.71678 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47884500 1888.0952 10492.1391 6869.3234 86.2067 -81474.6239 623.8635 0.0000 0.0000 24466.3879 -37048.6080 310.9220 -61514.9959 -36861.4082 309.3795 -479.3003 -455.8235 350855.4493 -0.5685 -0.0233 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 40.1502 -173.501 -232.968 -173.501 -87.3873 161.097 -232.968 161.097 -450.612 GPRESSURE: 47885000 60.5893 -221.59 -300.589 -200.873 -21.7048 -74.9805 -223.379 99.477 -507.224 PRESSAVG: 47885000 63.7144 54.442 38.3811 54.442 -91.9929 -6.22499 38.3811 -6.22499 -9.14297 GPRESSAVG: 47885000 61.7679 53.539 38.1322 54.3376 -91.59 -6.79737 40.0731 -8.15589 -8.69749 TIMING: 47885000 CPU: 89141.1, 0.00973502/step Wall: 89141.1, 0.00973502/step, 5.71933 hours remaining, 3952.136719 MB of memory 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 1939.1346 10464.0008 6860.8762 86.2464 -81730.1035 670.7648 0.0000 0.0000 24539.1261 -37169.9545 311.8464 -61709.0807 -36990.0671 309.7869 -165.9499 -156.1133 350797.6150 -12.4738 -12.8399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47885000 PRESSURE: 47885500 228.832 470.966 -260.976 470.966 215.334 -164.135 -260.976 -164.135 93.7648 GPRESSURE: 47885500 373.982 283.21 -163.54 376.788 92.9835 -195.636 -210.469 -51.4885 130.842 PRESSAVG: 47885500 17.3484 -7.81489 7.27186 -7.81489 13.24 16.9579 7.27186 16.9579 33.6468 GPRESSAVG: 47885500 19.4779 -7.50028 8.471 -8.15618 13.3572 15.5536 7.80856 17.0451 32.0683 TIMING: 47885500 CPU: 89146, 0.00972045/step Wall: 89146, 0.00972045/step, 5.70941 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47885500 1907.8968 10480.7833 6885.5891 93.1258 -81718.1570 751.4748 0.0000 0.0000 24476.6904 -37122.5968 311.0530 -61599.2872 -36941.4820 310.2731 179.3102 199.2691 351636.7973 21.4117 21.6345 LDB: ============= START OF LOAD BALANCING ============== 89150.1 LDB: ============== END OF LOAD BALANCING =============== 89150.1 LDB: =============== DONE WITH MIGRATION ================ 89150.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89150.5 LDB: Largest compute 100 load 0.044245 is 13.4% of average load 0.330141 LDB: Average compute 0.012439 is 3.8% of average load 0.330141 LDB: TIME 89150.5 LOAD: AVG 0.330141 MAX 0.356537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89150.5 LOAD: AVG 0.330141 MAX 0.356537 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89150.5 LOAD: AVG 0.330141 MAX 0.349092 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89150.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89150.5 PRESSURE: 47886000 229.115 -231.901 312.087 -231.901 98.1352 129.689 312.087 129.689 168.127 GPRESSURE: 47886000 161.071 -212.72 272.362 -257.59 130.927 134.942 109.098 72.2332 284.522 PRESSAVG: 47886000 8.94691 12.9505 24.2878 12.9505 8.28402 17.522 24.2878 17.522 42.5307 GPRESSAVG: 47886000 8.16014 14.8621 22.9004 14.2025 9.877 18.148 24.2145 15.9197 42.4336 TIMING: 47886000 CPU: 89150.9, 0.00978131/step Wall: 89150.9, 0.00978131/step, 5.7438 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47886000 1919.7731 10478.7239 6871.5849 92.2167 -81905.8158 954.8926 0.0000 0.0000 24483.7703 -37104.8543 311.1429 -61588.6246 -36928.9956 310.2739 165.1258 192.1734 350196.3354 19.9206 20.1569 PRESSURE: 47886500 245.544 112.164 -349.674 112.164 -155.301 140.776 -349.674 140.776 230.553 GPRESSURE: 47886500 205.816 64.3787 -274.585 66.5626 19.7252 114.38 -296.414 -112.114 134.386 PRESSAVG: 47886500 -1.57596 -0.332574 8.25576 -0.332574 0.484879 -44.2074 8.25576 -44.2074 16.1078 GPRESSAVG: 47886500 1.12749 -1.3445 8.38057 -0.728663 -0.884523 -42.5901 9.67837 -44.999 17.5175 TIMING: 47886500 CPU: 89155.8, 0.00975452/step Wall: 89155.8, 0.00975452/step, 5.72672 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47886500 1875.6256 10495.3067 6856.6055 75.0458 -81687.8029 746.1563 0.0000 0.0000 24446.8413 -37192.2218 310.6736 -61639.0631 -37008.1512 310.2041 106.9320 119.9758 350595.9252 5.0056 5.9202 PRESSURE: 47887000 334.453 269.753 -182.079 269.753 -279.927 -276.157 -182.079 -276.157 -478.43 GPRESSURE: 47887000 313.251 258.626 -128.546 377.977 -132.399 -71.5909 -303.905 -247.831 -556.221 PRESSAVG: 47887000 68.1748 32.9324 -1.02169 32.9324 -76.1669 -0.239719 -1.02169 -0.239719 -1.099 GPRESSAVG: 47887000 66.9292 32.1493 -0.865273 32.0115 -74.7732 -0.0209976 -0.302259 0.844802 -0.778913 TIMING: 47887000 CPU: 89160.6, 0.0097498/step Wall: 89160.6, 0.0097498/step, 5.72259 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47887000 1915.7497 10298.1807 6923.5376 92.1596 -81373.9354 423.3604 0.0000 0.0000 24367.1581 -37353.7894 309.6610 -61720.9475 -37175.0052 309.7586 -141.3014 -125.1230 349679.9851 -3.0304 -2.8743 LDB: ============= START OF LOAD BALANCING ============== 89165.7 LDB: ============== END OF LOAD BALANCING =============== 89165.7 LDB: =============== DONE WITH MIGRATION ================ 89165.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89166.1 LDB: Largest compute 2612 load 0.043718 is 13.2% of average load 0.331220 LDB: Average compute 0.012446 is 3.8% of average load 0.331220 LDB: TIME 89166.1 LOAD: AVG 0.33122 MAX 0.358021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89166.1 LOAD: AVG 0.33122 MAX 0.358021 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89166.1 LOAD: AVG 0.33122 MAX 0.350604 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89166.1 LDB: =============== DONE WITH MIGRATION ================ 89166.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47887500 839.933 -15.7857 480.94 -15.7857 294.727 -185.532 480.94 -185.532 957.315 GPRESSURE: 47887500 906.883 -97.8832 377.852 -52.5692 355.769 -151.43 305.085 -118.777 882.309 PRESSAVG: 47887500 36.67 22.3435 25.1826 22.3435 -29.359 -25.5816 25.1826 -25.5816 5.26189 GPRESSAVG: 47887500 36.3341 23.1955 25.9863 21.5842 -30.5521 -25.3091 26.0189 -23.6106 6.10792 TIMING: 47887500 CPU: 89165.5, 0.00974103/step Wall: 89165.5, 0.00974103/step, 5.71609 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47887500 1888.3546 10390.1322 6931.4569 81.8001 -81902.6863 993.8219 0.0000 0.0000 24295.2253 -37321.8953 308.7469 -61617.1206 -37139.2740 309.9355 697.3251 714.9872 351003.5994 4.1910 3.9633 PRESSURE: 47888000 -247.714 72.21 -116.486 72.21 -193.173 -190.619 -116.486 -190.619 25.1589 GPRESSURE: 47888000 -130.281 -44.484 -164.694 146.088 -133.724 -162.276 -86.6131 -40.3457 -69.2665 PRESSAVG: 47888000 -3.94486 46.7808 -71.4888 46.7808 14.1848 -75.2383 -71.4888 -75.2383 -13.6966 GPRESSAVG: 47888000 -4.1175 47.7261 -70.5205 48.0166 14.7086 -75.424 -73.5789 -76.5528 -12.883 TIMING: 47888000 CPU: 89170.4, 0.0097756/step Wall: 89170.4, 0.0097756/step, 5.73502 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47888000 1937.6516 10528.7683 6909.4318 81.5568 -81715.1374 542.5219 0.0000 0.0000 24336.7023 -37378.5046 309.2740 -61715.2069 -37202.0979 308.4283 -138.5762 -111.0905 349997.8598 -1.1522 -0.7640 PRESSURE: 47888500 -68.3241 169.883 202.18 169.883 104.323 -63.999 202.18 -63.999 42.9501 GPRESSURE: 47888500 47.5364 104.557 167.319 196.681 21.7427 -162.268 110.035 252.065 143.624 PRESSAVG: 47888500 -59.9146 49.4357 -5.21274 49.4357 -22.6866 -24.6215 -5.21274 -24.6215 -35.1691 GPRESSAVG: 47888500 -59.2725 51.0883 -6.13635 48.4639 -24.883 -24.1068 -4.12105 -24.5897 -34.1756 TIMING: 47888500 CPU: 89175.3, 0.00976199/step Wall: 89175.3, 0.00976199/step, 5.72568 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47888500 1924.2124 10350.2597 6948.1053 84.9856 -81643.1223 501.1243 0.0000 0.0000 24425.5770 -37408.8579 310.4034 -61834.4349 -37232.9098 308.6422 26.3164 70.9677 349065.2826 -39.2568 -39.4437 LDB: ============= START OF LOAD BALANCING ============== 89181.4 LDB: ============== END OF LOAD BALANCING =============== 89181.4 LDB: =============== DONE WITH MIGRATION ================ 89181.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89181.8 LDB: Largest compute 2522 load 0.044255 is 13.4% of average load 0.330858 LDB: Average compute 0.012503 is 3.8% of average load 0.330858 LDB: TIME 89181.8 LOAD: AVG 0.330858 MAX 0.356075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89181.8 LOAD: AVG 0.330858 MAX 0.356075 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89181.8 LOAD: AVG 0.330858 MAX 0.350124 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89181.8 LDB: =============== DONE WITH MIGRATION ================ 89181.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47889000 -288.122 186.403 408.333 186.403 -569.201 -256.058 408.333 -256.058 -573.181 GPRESSURE: 47889000 -171.758 296.901 378.308 84.7251 -505.508 -145.014 383.86 -247.97 -652.847 PRESSAVG: 47889000 14.0955 -2.02904 -21.3331 -2.02904 15.5639 -2.89034 -21.3331 -2.89034 2.4976 GPRESSAVG: 47889000 13.227 -3.34853 -20.8403 -2.03296 16.6117 -3.57276 -22.0956 -3.52646 3.48121 TIMING: 47889000 CPU: 89180.2, 0.00981605/step Wall: 89180.2, 0.00981605/step, 5.75602 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47889000 1959.1291 10448.1847 6879.2540 92.2296 -81555.7150 567.0752 0.0000 0.0000 24225.9036 -37383.9388 307.8659 -61609.8424 -37207.0382 309.0409 -476.8346 -443.3708 349777.3617 10.7190 11.1066 PRESSURE: 47889500 40.6869 -78.853 -79.5784 -78.853 430.564 -154.495 -79.5784 -154.495 -320.585 GPRESSURE: 47889500 17.5954 43.3153 -59.4885 -133.077 353.416 -120.816 -165.159 -200.422 -162.434 PRESSAVG: 47889500 -40.5072 3.87801 1.41836 3.87801 54.0201 -107.259 1.41836 -107.259 37.2747 GPRESSAVG: 47889500 -40.3157 3.482 0.849334 3.18835 55.417 -105.772 1.64823 -107.568 36.6862 TIMING: 47889500 CPU: 89185.1, 0.00976414/step Wall: 89185.1, 0.00976414/step, 5.72423 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47889500 1863.6241 10426.1896 6839.9747 95.5429 -81652.4252 649.7119 0.0000 0.0000 24501.2995 -37276.0824 311.3657 -61777.3819 -37106.9784 309.4219 50.2221 69.5260 350742.2950 16.9292 17.2625 PRESSURE: 47890000 -64.0948 5.24447 -324.164 5.24447 -234.86 499.794 -324.164 499.794 577.443 GPRESSURE: 47890000 -63.1201 7.99419 -274.578 74.1957 -184.937 478.875 -342.183 528.318 586.201 PRESSAVG: 47890000 -19.8935 40.2859 62.8574 40.2859 2.47676 -46.0038 62.8574 -46.0038 22.6173 GPRESSAVG: 47890000 -20.0768 39.6095 61.1025 41.4418 3.93386 -47.3433 62.2329 -47.0658 21.0705 TIMING: 47890000 CPU: 89190, 0.00976821/step Wall: 89190, 0.00976821/step, 5.72526 hours remaining, 3952.136719 MB of memory 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 1912.9365 10478.9455 6894.1793 95.0674 -81391.9170 620.7751 0.0000 0.0000 24272.7150 -37117.2983 308.4608 -61390.0133 -36945.0876 309.8881 92.8293 112.7145 351605.2168 1.7335 1.6425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47890000 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: 47890500 107.916 -13.2872 -29.3515 -13.2872 -69.552 62.9765 -29.3515 62.9765 -471.232 GPRESSURE: 47890500 77.9294 14.4765 -126.552 -252.926 -43.3545 181.957 -41.0285 199.144 -419.83 PRESSAVG: 47890500 21.8092 5.71861 31.6796 5.71861 14.1698 6.00896 31.6796 6.00896 24.7437 GPRESSAVG: 47890500 19.7625 6.22625 34.2445 3.45924 12.6112 7.45793 30.9948 7.81377 24.2065 TIMING: 47890500 CPU: 89194.8, 0.00972396/step Wall: 89194.8, 0.00972396/step, 5.69797 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47890500 1887.1891 10485.1478 6918.0213 86.2374 -81510.0883 603.7313 0.0000 0.0000 24619.1516 -36910.6098 312.8634 -61529.7614 -36737.6052 310.2306 -144.2893 -128.4183 350761.8160 20.2409 18.8601 LDB: ============= START OF LOAD BALANCING ============== 89197 LDB: ============== END OF LOAD BALANCING =============== 89197 LDB: =============== DONE WITH MIGRATION ================ 89197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89197.4 LDB: Largest compute 130 load 0.042484 is 12.9% of average load 0.329740 LDB: Average compute 0.012446 is 3.8% of average load 0.329740 LDB: TIME 89197.4 LOAD: AVG 0.32974 MAX 0.352867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89197.4 LOAD: AVG 0.32974 MAX 0.352867 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89197.4 LOAD: AVG 0.32974 MAX 0.34866 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89197.4 LDB: =============== DONE WITH MIGRATION ================ 89197.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47891000 -272.493 204.053 131.222 204.053 115.756 -6.87977 131.222 -6.87977 182.242 GPRESSURE: 47891000 -287.179 199.703 165.266 157.781 240.167 26.1144 -27.7871 130.126 149.846 PRESSAVG: 47891000 53.7566 12.4459 -21.4669 12.4459 27.6116 -3.42875 -21.4669 -3.42875 17.8069 GPRESSAVG: 47891000 53.1361 11.4535 -21.5388 12.7192 28.8423 -2.46973 -21.8661 -3.23144 18.7315 TIMING: 47891000 CPU: 89199.7, 0.00976725/step Wall: 89199.7, 0.00976725/step, 5.72198 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47891000 1919.1717 10472.1922 6916.0518 96.3394 -81593.5148 680.8083 0.0000 0.0000 24441.4631 -37067.4883 310.6053 -61508.9514 -36895.4597 311.7805 8.5018 34.2779 349527.0221 33.0584 33.5699 PRESSURE: 47891500 31.8314 133.41 194.372 133.41 -187.793 121.886 194.372 121.886 116.022 GPRESSURE: 47891500 2.69438 -29.8477 306.893 -17.7832 -161.625 50.191 178.345 0.0367367 168.937 PRESSAVG: 47891500 -44.9884 19.5188 -1.89247 19.5188 14.6133 20.6327 -1.89247 20.6327 11.8042 GPRESSAVG: 47891500 -46.8501 20.1328 -0.990349 18.2391 15.1689 21.1097 -1.75917 18.8943 11.2596 TIMING: 47891500 CPU: 89204.6, 0.00969013/step Wall: 89204.6, 0.00969013/step, 5.67545 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47891500 1905.9602 10488.2141 6893.3072 93.4018 -81725.7581 772.9998 0.0000 0.0000 24430.8707 -37141.0044 310.4707 -61571.8750 -36962.8320 310.3273 -13.3132 3.3356 350501.7481 -6.1903 -6.8072 PRESSURE: 47892000 133.707 21.0053 252.556 21.0053 103.018 -157.15 252.556 -157.15 523.656 GPRESSURE: 47892000 286.861 92.5383 232.944 -36.2885 171.373 -101.909 73.2062 -192.099 373.661 PRESSAVG: 47892000 -49.8653 -6.90057 -10.7781 -6.90057 47.5339 31.8705 -10.7781 31.8705 -9.19019 GPRESSAVG: 47892000 -49.5148 -5.48107 -10.6591 -5.3467 46.6728 30.8728 -13.7154 34.6247 -8.7126 TIMING: 47892000 CPU: 89209.4, 0.00971372/step Wall: 89209.4, 0.00971372/step, 5.68793 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47892000 1890.0147 10453.2262 6859.5356 83.1182 -81805.3524 1053.8275 0.0000 0.0000 24391.3484 -37074.2818 309.9684 -61465.6301 -36897.5132 310.7465 253.4603 277.2983 350189.4048 -3.8405 -3.8515 LDB: ============= START OF LOAD BALANCING ============== 89212.6 LDB: ============== END OF LOAD BALANCING =============== 89212.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89212.6 LDB: ============= START OF LOAD BALANCING ============== 89213 LDB: Largest compute 98 load 0.042914 is 13.0% of average load 0.329321 LDB: Average compute 0.012433 is 3.8% of average load 0.329321 LDB: TIME 89213 LOAD: AVG 0.329321 MAX 0.36323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89213 LOAD: AVG 0.329321 MAX 0.36323 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89213 LOAD: AVG 0.329321 MAX 0.348579 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89213 LDB: =============== DONE WITH MIGRATION ================ 89213 Info: useSync: 1 useProxySync: 0 PRESSURE: 47892500 -635.208 -177.692 -71.2711 -177.692 -361.056 -258.838 -71.2711 -258.838 -158.325 GPRESSURE: 47892500 -395.924 37.4887 -250.107 -339.014 -327.536 -244.905 -73.3304 -213.287 -369.448 PRESSAVG: 47892500 33.9587 -52.8235 -63.8357 -52.8235 25.553 2.96866 -63.8357 2.96866 -13.6086 GPRESSAVG: 47892500 33.3164 -51.921 -64.8343 -53.0633 23.5678 3.96509 -63.9225 3.20233 -13.8928 TIMING: 47892500 CPU: 89214.3, 0.00974356/step Wall: 89214.3, 0.00974356/step, 5.70404 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47892500 1973.3396 10358.7005 6919.1866 107.3184 -81443.1502 608.9391 0.0000 0.0000 24508.8444 -36966.8216 311.4616 -61475.6660 -36780.6546 311.3960 -384.8629 -364.3029 351045.5898 15.3010 14.3305 PRESSURE: 47893000 -77.5158 -92.7469 -101.365 -92.7469 197.167 209.333 -101.365 209.333 -155.907 GPRESSURE: 47893000 -134.766 -199.811 72.2499 -87.3736 277.761 167.437 28.8927 228.377 -144.428 PRESSAVG: 47893000 -28.885 -29.1853 -21.049 -29.1853 18.2013 -28.0759 -21.049 -28.0759 8.3282 GPRESSAVG: 47893000 -28.7226 -30.6885 -20.9075 -29.3037 17.5167 -26.7555 -20.7257 -29.1786 6.99464 TIMING: 47893000 CPU: 89219.1, 0.00966225/step Wall: 89219.1, 0.00966225/step, 5.6551 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47893000 1859.8429 10400.3536 6920.9986 80.9687 -81674.3335 840.1759 0.0000 0.0000 24462.7385 -37109.2553 310.8757 -61571.9938 -36931.2824 310.9715 -12.0855 -0.4780 350862.7925 -0.7852 -1.4037 PRESSURE: 47893500 176.1 -78.3552 145.463 -78.3552 185.396 -105.388 145.463 -105.388 28.6616 GPRESSURE: 47893500 313.606 -137.99 83.3141 -180.823 111.87 -24.6147 81.0201 -154.298 45.2765 PRESSAVG: 47893500 -11.4425 -16.9945 47.1361 -16.9945 62.4921 2.75245 47.1361 2.75245 12.5319 GPRESSAVG: 47893500 -12.1588 -16.2424 46.6628 -17.8094 62.5458 4.23677 48.4037 1.70328 13.4451 TIMING: 47893500 CPU: 89223.9, 0.0096412/step Wall: 89223.9, 0.0096412/step, 5.64144 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47893500 1896.6500 10370.4341 6916.9098 83.4468 -81360.0226 594.6566 0.0000 0.0000 24397.5015 -37100.4238 310.0466 -61497.9253 -36922.1970 310.7066 130.0529 156.9176 350742.1106 21.1938 21.2774 LDB: ============= START OF LOAD BALANCING ============== 89228 LDB: ============== END OF LOAD BALANCING =============== 89228 LDB: =============== DONE WITH MIGRATION ================ 89228 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89228.4 LDB: Largest compute 98 load 0.046142 is 13.9% of average load 0.331384 LDB: Average compute 0.012454 is 3.8% of average load 0.331384 LDB: TIME 89228.4 LOAD: AVG 0.331384 MAX 0.354391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89228.4 LOAD: AVG 0.331384 MAX 0.354391 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89228.4 LOAD: AVG 0.331384 MAX 0.350983 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89228.4 LDB: =============== DONE WITH MIGRATION ================ 89228.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47894000 48.3631 -228.227 150.467 -228.227 -380.205 511.275 150.467 511.275 532.389 GPRESSURE: 47894000 -46.9723 -150.839 143.982 -208.49 -373.35 538.593 120.491 498.15 618.961 PRESSAVG: 47894000 37.0571 31.6495 81.9586 31.6495 -44.193 6.86369 81.9586 6.86369 -23.8368 GPRESSAVG: 47894000 37.9178 28.9867 81.6363 31.2486 -44.2659 8.15761 81.0758 7.12411 -26.0002 TIMING: 47894000 CPU: 89228.8, 0.00964136/step Wall: 89228.8, 0.00964136/step, 5.6402 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47894000 1855.2984 10469.5382 6917.8484 96.7906 -81421.5066 509.1172 0.0000 0.0000 24351.4071 -37221.5067 309.4609 -61572.9138 -37040.5746 310.2244 66.8490 66.2130 350245.5424 -10.3242 -10.7828 PRESSURE: 47894500 -121.978 177.236 -191.792 177.236 -312.837 116.267 -191.792 116.267 -179.079 GPRESSURE: 47894500 35.5643 173.624 -402.653 84.5199 -412.63 149.808 -83.6599 87.7697 -149.041 PRESSAVG: 47894500 56.0209 23.3704 -32.1645 23.3704 12.4526 27.0592 -32.1645 27.0592 0.264605 GPRESSAVG: 47894500 55.0024 22.7144 -32.3397 25.0324 11.6254 26.2999 -32.1952 27.8982 1.87063 TIMING: 47894500 CPU: 89233.6, 0.00967328/step Wall: 89233.6, 0.00967328/step, 5.65753 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47894500 1942.7032 10481.3503 6855.5823 82.3619 -81600.7208 565.6771 0.0000 0.0000 24499.0177 -37174.0283 311.3367 -61673.0460 -36996.9190 309.9913 -204.6310 -175.3691 349843.5610 22.9127 22.8328 WRITING COORDINATES TO DCD FILE AT STEP 47895000 WRITING COORDINATES TO RESTART FILE AT STEP 47895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47895000 -133.926 -239.755 -133.889 -239.755 122.021 29.2503 -133.889 29.2503 -169.912 GPRESSURE: 47895000 -129.4 -148.526 -116.322 -410.33 327.297 -11.9797 -62.0605 133.908 -338.254 PRESSAVG: 47895000 -124.039 43.732 -13.8966 43.732 82.3986 -10.0943 -13.8966 -10.0943 -0.696949 GPRESSAVG: 47895000 -123.153 44.035 -11.9426 40.9683 82.3149 -9.86732 -13.7012 -8.20201 -2.42328 TIMING: 47895000 CPU: 89238.4, 0.00972177/step Wall: 89238.4, 0.00972177/step, 5.68454 hours remaining, 3952.136719 MB of memory 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 1899.0738 10388.5869 6933.7871 84.4526 -81636.8840 535.4224 0.0000 0.0000 24379.2013 -37416.3599 309.8141 -61795.5612 -37233.9093 309.9771 -60.6053 -46.7859 349568.0396 -14.1124 -14.4205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47895000 WRITING VELOCITIES TO RESTART FILE AT STEP 47895000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 89243.6 LDB: ============== END OF LOAD BALANCING =============== 89243.6 LDB: =============== DONE WITH MIGRATION ================ 89243.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89244 LDB: Largest compute 98 load 0.043765 is 13.2% of average load 0.330457 LDB: Average compute 0.012481 is 3.8% of average load 0.330457 LDB: TIME 89244 LOAD: AVG 0.330457 MAX 0.357835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89244 LOAD: AVG 0.330457 MAX 0.357835 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89244 LOAD: AVG 0.330457 MAX 0.35001 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89244 LDB: =============== DONE WITH MIGRATION ================ 89244 Info: useSync: 1 useProxySync: 0 PRESSURE: 47895500 -338.952 -513.352 9.52953 -513.352 7.15331 -154.402 9.52953 -154.402 -277.679 GPRESSURE: 47895500 -212.393 -431.86 -59.8618 -276.405 10.5468 -159.686 97.7919 -53.6302 -337.939 PRESSAVG: 47895500 -21.9292 -12.2438 -3.7978 -12.2438 -2.08961 -24.302 -3.7978 -24.302 16.069 GPRESSAVG: 47895500 -20.932 -11.2902 -3.87689 -12.6844 -1.4124 -24.3831 -1.82736 -21.3623 16.8921 TIMING: 47895500 CPU: 89243.4, 0.00988924/step Wall: 89243.4, 0.00988924/step, 5.78109 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47895500 1876.0242 10365.8640 6911.0063 89.3687 -81795.0380 637.7404 0.0000 0.0000 24290.0555 -37624.9789 308.6812 -61915.0344 -37447.8476 309.2456 -203.1595 -179.9284 350274.5526 -2.6499 -1.8174 PRESSURE: 47896000 242.074 302.616 -303.145 302.616 160.211 11.8765 -303.145 11.8765 -132.28 GPRESSURE: 47896000 253.506 211.395 -289.469 37.6777 210.521 26.0113 -279.826 -142.745 -111.331 PRESSAVG: 47896000 10.3772 15.5212 -23.9201 15.5212 22.0916 7.89656 -23.9201 7.89656 -0.454581 GPRESSAVG: 47896000 8.5167 13.4732 -26.4968 14.2544 22.8106 9.88515 -25.4784 6.01247 1.25197 TIMING: 47896000 CPU: 89248.2, 0.00964538/step Wall: 89248.2, 0.00964537/step, 5.63719 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47896000 1939.1600 10359.1170 6871.9903 89.4489 -81870.1346 797.8730 0.0000 0.0000 24354.0434 -37458.5019 309.4944 -61812.5453 -37284.9781 308.3037 90.0019 117.5656 349978.5180 10.6714 10.8597 PRESSURE: 47896500 586.66 127.909 -26.135 127.909 291.574 80.5326 -26.135 80.5326 -243.925 GPRESSURE: 47896500 450 100.947 -19.4206 -16.6585 284.91 157.54 -41.7384 22.0023 -20.5442 PRESSAVG: 47896500 59.5438 -52.4059 26.1847 -52.4059 12.2117 -37.1828 26.1847 -37.1828 22.1984 GPRESSAVG: 47896500 58.8902 -55.5545 24.1646 -51.0317 12.4286 -37.3246 28.5929 -38.366 24.4665 TIMING: 47896500 CPU: 89253.1, 0.0096877/step Wall: 89253.1, 0.0096877/step, 5.66058 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47896500 1873.3755 10427.8024 6907.7092 91.1745 -81412.4851 616.4383 0.0000 0.0000 24312.4266 -37183.5586 308.9655 -61495.9852 -37004.2238 309.2524 211.4365 238.1221 350977.0517 31.3180 31.9284 LDB: ============= START OF LOAD BALANCING ============== 89259.1 LDB: ============== END OF LOAD BALANCING =============== 89259.1 LDB: =============== DONE WITH MIGRATION ================ 89259.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89259.5 LDB: Largest compute 2465 load 0.042414 is 12.8% of average load 0.330467 LDB: Average compute 0.012449 is 3.8% of average load 0.330467 LDB: TIME 89259.5 LOAD: AVG 0.330467 MAX 0.355268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89259.5 LOAD: AVG 0.330467 MAX 0.355268 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89259.5 LOAD: AVG 0.330467 MAX 0.350007 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89259.5 LDB: =============== DONE WITH MIGRATION ================ 89259.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47897000 -415.637 317.451 174.29 317.451 37.9915 -57.4874 174.29 -57.4874 -60.5071 GPRESSURE: 47897000 -489.338 110.043 341.406 217.219 169.927 -181.745 9.82955 -26.5802 -29.502 PRESSAVG: 47897000 88.9172 45.9108 24.8578 45.9108 -10.2701 13.5252 24.8578 13.5252 15.3671 GPRESSAVG: 47897000 89.7133 45.9532 25.3799 45.5654 -8.82954 14.9855 23.6294 13.3666 14.1047 TIMING: 47897000 CPU: 89257.9, 0.00967192/step Wall: 89257.9, 0.00967192/step, 5.65001 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47897000 1880.8862 10404.9853 6875.5312 79.4315 -81535.0417 720.8544 0.0000 0.0000 24326.7293 -37246.6240 309.1472 -61573.3533 -37061.4190 310.0609 -146.0508 -116.3046 351089.9649 31.3380 31.6628 PRESSURE: 47897500 513.708 229.007 -147.852 229.007 -459.608 -70.6757 -147.852 -70.6757 -545.715 GPRESSURE: 47897500 497.195 261.688 -210.607 277.117 -403.862 -81.0508 -226.503 -99.1775 -515.165 PRESSAVG: 47897500 -19.4204 -46.0409 11.7202 -46.0409 -19.6004 -9.40857 11.7202 -9.40857 -32.2493 GPRESSAVG: 47897500 -19.5508 -46.5084 12.7695 -46.2431 -20.4712 -8.20409 10.1619 -9.5179 -31.3878 TIMING: 47897500 CPU: 89262.7, 0.00963956/step Wall: 89262.7, 0.00963956/step, 5.62977 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47897500 1891.7725 10418.7737 6906.5464 87.5805 -81353.8539 545.5874 0.0000 0.0000 24321.8290 -37181.7643 309.0850 -61503.5933 -37007.1660 308.9180 -163.8720 -140.6106 350044.6261 -23.7567 -23.8033 PRESSURE: 47898000 -163.492 92.2663 284.039 92.2663 -64.974 396.991 284.039 396.991 -84.1572 GPRESSURE: 47898000 -247.562 1.09799 393.341 227.582 -38.5189 404.475 24.0364 264.422 12.8516 PRESSAVG: 47898000 -0.309759 22.5942 -69.3571 22.5942 32.8034 17.927 -69.3571 17.927 5.40885 GPRESSAVG: 47898000 -0.963304 21.7435 -69.5333 21.5848 31.6892 16.608 -67.6105 18.0324 4.55432 TIMING: 47898000 CPU: 89267.5, 0.00965949/step Wall: 89267.5, 0.00965949/step, 5.64007 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47898000 1871.4468 10412.0799 6860.2918 74.7735 -81112.2844 320.0728 0.0000 0.0000 24466.0612 -37107.5585 310.9179 -61573.6197 -36932.9939 310.8152 -104.2077 -91.0764 350080.1876 12.6342 11.7601 PRESSURE: 47898500 -925.169 -229.666 244.876 -229.666 -226.116 -101.792 244.876 -101.792 213.514 GPRESSURE: 47898500 -920.918 -292.842 207.088 -235.275 -207.946 -128.975 65.9362 -199.592 314.004 PRESSAVG: 47898500 -9.81819 -44.1583 69.4946 -44.1583 -61.079 -1.85883 69.4946 -1.85883 11.986 GPRESSAVG: 47898500 -8.19957 -43.3287 69.1073 -43.3143 -60.6557 -3.12236 68.9663 -1.24515 11.6214 TIMING: 47898500 CPU: 89272.4, 0.00966689/step Wall: 89272.4, 0.00966689/step, 5.64305 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47898500 1917.4251 10419.9620 6873.8792 95.1780 -81587.9229 654.0368 0.0000 0.0000 24299.2273 -37328.2145 308.7977 -61627.4418 -37149.7464 310.2382 -312.5906 -271.6201 349562.0630 -19.6371 -19.0780 LDB: ============= START OF LOAD BALANCING ============== 89274.6 LDB: ============== END OF LOAD BALANCING =============== 89274.6 LDB: =============== DONE WITH MIGRATION ================ 89274.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89275 LDB: Largest compute 2514 load 0.043756 is 13.2% of average load 0.330695 LDB: Average compute 0.012516 is 3.8% of average load 0.330695 LDB: TIME 89275 LOAD: AVG 0.330695 MAX 0.372126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89275 LOAD: AVG 0.330695 MAX 0.372126 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89275 LOAD: AVG 0.330695 MAX 0.34986 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89275 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89275 PRESSURE: 47899000 -432.598 212.203 -105.032 212.203 -34.4935 -248.323 -105.032 -248.323 245.149 GPRESSURE: 47899000 -284.351 307.653 83.3034 139.773 -144.83 -192.951 -17.4557 -230.585 244.934 PRESSAVG: 47899000 13.2787 -19.3503 57.5608 -19.3503 -33.366 -37.9826 57.5608 -37.9826 16.01 GPRESSAVG: 47899000 14.2005 -21.3682 58.3227 -19.6022 -33.8987 -37.0812 57.5079 -37.7526 16.9689 TIMING: 47899000 CPU: 89277.3, 0.00979052/step Wall: 89277.3, 0.00979052/step, 5.71386 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47899000 1911.2730 10458.8275 6839.3607 95.2142 -81504.2528 501.2687 0.0000 0.0000 24483.4492 -37214.8595 311.1389 -61698.3087 -37030.7792 310.4169 -73.9806 -61.4157 349237.1299 -1.3591 -0.9097 PRESSURE: 47899500 -45.9635 88.4909 355.345 88.4909 -379.326 -76.9701 355.345 -76.9701 53.9284 GPRESSURE: 47899500 -7.4172 -28.7793 255.304 164.853 -410.204 -197.734 506.828 109.009 48.1344 PRESSAVG: 47899500 -27.7675 12.4613 2.05806 12.4613 5.79685 18.0571 2.05806 18.0571 -15.5168 GPRESSAVG: 47899500 -28.526 11.8855 3.71201 13.5155 6.85363 17.4453 2.14744 18.1931 -14.1108 TIMING: 47899500 CPU: 89282.1, 0.00972745/step Wall: 89282.1, 0.00972745/step, 5.6757 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47899500 1981.7515 10428.4333 6849.4714 84.7660 -81413.4457 436.5036 0.0000 0.0000 24500.9716 -37131.5484 311.3615 -61632.5200 -36956.3116 310.7731 -123.7869 -123.1621 349073.3056 -12.4958 -11.9277 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 190.019 -18.0758 -130.727 -18.0758 -157.576 111.31 -130.727 111.31 920.086 GPRESSURE: 47900000 342.38 -65.6096 -164.843 -126.407 -53.5302 13.2986 -100.931 -34.5563 774.967 PRESSAVG: 47900000 5.73085 -43.4143 -44.9275 -43.4143 -49.9289 -0.0511895 -44.9275 -0.0511895 -9.63776 GPRESSAVG: 47900000 5.74612 -43.9093 -45.7237 -42.7121 -49.5125 3.12399 -46.0534 -2.24043 -10.4218 TIMING: 47900000 CPU: 89287, 0.00973337/step Wall: 89287, 0.00973337/step, 5.6778 hours remaining, 3952.136719 MB of memory 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 1909.4870 10447.3490 6843.5024 84.2720 -81562.2157 761.7234 0.0000 0.0000 24494.0197 -37021.8622 311.2732 -61515.8819 -36854.2395 311.3842 317.5095 354.6055 349272.7002 -17.9453 -18.0627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47900000 LDB: ============= START OF LOAD BALANCING ============== 89290.2 LDB: ============== END OF LOAD BALANCING =============== 89290.2 LDB: =============== DONE WITH MIGRATION ================ 89290.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89290.6 LDB: Largest compute 2619 load 0.042713 is 12.9% of average load 0.331802 LDB: Average compute 0.012473 is 3.8% of average load 0.331802 LDB: TIME 89290.6 LOAD: AVG 0.331802 MAX 0.355377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89290.6 LOAD: AVG 0.331802 MAX 0.355377 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89290.6 LOAD: AVG 0.331802 MAX 0.351356 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89290.6 LDB: =============== DONE WITH MIGRATION ================ 89290.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47900500 137.225 285.262 12.3937 285.262 210.819 -382.815 12.3937 -382.815 412.13 GPRESSURE: 47900500 36.5539 236.759 162.28 256.807 308.75 -410.786 -186.005 -249.552 391.283 PRESSAVG: 47900500 15.4413 -22.969 16.0659 -22.969 5.527 2.80979 16.0659 2.80979 19.9975 GPRESSAVG: 47900500 13.9746 -22.0773 17.461 -23.2053 6.17863 -0.345644 14.1165 3.19534 19.2113 TIMING: 47900500 CPU: 89291.9, 0.00978216/step Wall: 89291.9, 0.00978216/step, 5.7049 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47900500 1882.0451 10389.5081 6837.1339 90.1319 -81553.9213 662.6957 0.0000 0.0000 24532.1237 -37160.2829 311.7574 -61692.4065 -36979.1732 310.6486 253.3916 245.5289 350151.2840 13.6552 13.1215 PRESSURE: 47901000 638.724 20.1248 348.879 20.1248 156.777 71.5732 348.879 71.5732 -102.927 GPRESSURE: 47901000 598.081 164.14 458.115 64.4704 219.612 121.531 262.323 -80.3538 -92.8241 PRESSAVG: 47901000 17.7044 -16.8694 -28.2225 -16.8694 -50.456 -45.6775 -28.2225 -45.6775 1.77243 GPRESSAVG: 47901000 17.5265 -16.0433 -28.8027 -18.2646 -49.6411 -45.5284 -26.2479 -45.3564 2.65012 TIMING: 47901000 CPU: 89296.8, 0.00977205/step Wall: 89296.8, 0.00977205/step, 5.69765 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47901000 1916.9158 10379.3677 6836.0712 107.0810 -81360.6764 438.9333 0.0000 0.0000 24548.2927 -37134.0147 311.9629 -61682.3074 -36952.6803 310.8121 230.8580 241.6230 348100.2380 -10.3264 -9.8215 PRESSURE: 47901500 304.178 -16.4268 52.1162 -16.4268 366.671 371.682 52.1162 371.682 -334.103 GPRESSURE: 47901500 307.159 -364.854 88.943 49.4486 355.659 456.251 11.5267 339.029 -250.998 PRESSAVG: 47901500 15.4034 -8.60837 21.4471 -8.60837 -23.2789 -5.57701 21.4471 -5.57701 35.1779 GPRESSAVG: 47901500 16.1366 -11.9351 20.5283 -5.78066 -23.7668 -6.41484 20.5225 -5.17436 36.0774 TIMING: 47901500 CPU: 89301.6, 0.00972328/step Wall: 89301.6, 0.00972328/step, 5.66786 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47901500 1931.9562 10428.0815 6905.1384 87.3366 -81375.6131 465.4754 0.0000 0.0000 24416.1922 -37141.4328 310.2841 -61557.6250 -36959.6916 310.7276 112.2485 137.2734 348997.2920 9.1008 9.4824 LDB: ============= START OF LOAD BALANCING ============== 89305.8 LDB: ============== END OF LOAD BALANCING =============== 89305.8 LDB: =============== DONE WITH MIGRATION ================ 89305.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89306.2 LDB: Largest compute 100 load 0.045175 is 13.6% of average load 0.331138 LDB: Average compute 0.012486 is 3.8% of average load 0.331138 LDB: TIME 89306.2 LOAD: AVG 0.331138 MAX 0.353119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89306.2 LOAD: AVG 0.331138 MAX 0.353119 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89306.2 LOAD: AVG 0.331138 MAX 0.348208 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89306.2 LDB: =============== DONE WITH MIGRATION ================ 89306.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47902000 197.257 8.03338 -334.181 8.03338 457.518 163.296 -334.181 163.296 63.0846 GPRESSURE: 47902000 339.828 20.0485 -319.94 30.0244 408.102 137.252 -373.212 6.75324 5.05098 PRESSAVG: 47902000 23.1941 -17.5256 28.9706 -17.5256 -5.59839 37.0947 28.9706 37.0947 0.413402 GPRESSAVG: 47902000 22.7305 -16.7741 27.3742 -18.1092 -4.10498 38.5885 30.4512 36.2246 -0.282524 TIMING: 47902000 CPU: 89306.6, 0.00982683/step Wall: 89306.6, 0.00982683/step, 5.72686 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47902000 1933.4671 10431.1234 6916.2737 88.5965 -81450.3729 550.8791 0.0000 0.0000 24362.7508 -37167.2822 309.6050 -61530.0330 -36983.0146 311.2419 239.2862 250.9936 348829.0714 6.0030 6.1143 PRESSURE: 47902500 -366.304 281.121 -72.877 281.121 -236.514 50.6226 -72.877 50.6226 -61.4295 GPRESSURE: 47902500 -101.63 205.681 -63.3178 359.946 -485.521 89.8263 42.8916 -53.9434 -18.8562 PRESSAVG: 47902500 58.2399 46.8802 43.1715 46.8802 28.6439 1.2597 43.1715 1.2597 0.243188 GPRESSAVG: 47902500 57.3478 46.0841 43.1411 46.3357 29.0108 1.366 41.9633 -0.435283 0.712786 TIMING: 47902500 CPU: 89311.5, 0.0098062/step Wall: 89311.5, 0.00980619/step, 5.71347 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47902500 1957.5643 10377.9246 6807.4940 87.3939 -81899.0648 724.8153 0.0000 0.0000 24399.0620 -37544.8109 310.0665 -61943.8728 -37363.4645 310.3909 -221.4161 -202.0024 348982.9910 29.0423 29.0238 PRESSURE: 47903000 -286.532 -181.425 197.455 -181.425 -995.815 116.576 197.455 116.576 -388.943 GPRESSURE: 47903000 -277.5 -191.607 183.869 -190.267 -792.625 134.702 237.996 -3.65779 -513.574 PRESSAVG: 47903000 34.3044 77.8039 11.8354 77.8039 6.16449 -30.4999 11.8354 -30.4999 20.7102 GPRESSAVG: 47903000 34.1644 77.3673 11.845 78.753 4.86692 -29.9579 10.9027 -29.9435 20.9301 TIMING: 47903000 CPU: 89316.4, 0.00978793/step Wall: 89316.4, 0.00978793/step, 5.70147 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47903000 1961.4570 10348.3689 6854.4178 85.7777 -81519.2133 428.3607 0.0000 0.0000 24359.1213 -37481.7100 309.5589 -61840.8313 -37297.0934 309.0565 -557.0969 -527.8995 350144.4087 20.3930 19.9871 LDB: ============= START OF LOAD BALANCING ============== 89321.5 LDB: ============== END OF LOAD BALANCING =============== 89321.5 LDB: =============== DONE WITH MIGRATION ================ 89321.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89321.9 LDB: Largest compute 98 load 0.043163 is 13.0% of average load 0.330928 LDB: Average compute 0.012490 is 3.8% of average load 0.330928 LDB: TIME 89321.9 LOAD: AVG 0.330928 MAX 0.358104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89321.9 LOAD: AVG 0.330928 MAX 0.358104 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89321.9 LOAD: AVG 0.330928 MAX 0.349016 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89321.9 LDB: =============== DONE WITH MIGRATION ================ 89321.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47903500 -76.4333 -183.753 -567.621 -183.753 -340.669 -29.3919 -567.621 -29.3919 -118.525 GPRESSURE: 47903500 -108.159 28.0191 -603.517 -268.767 -268.162 -141.51 -395.2 15.9153 -71.158 PRESSAVG: 47903500 -14.0174 -14.8577 49.6695 -14.8577 -0.253103 -57.9962 49.6695 -57.9962 -9.54189 GPRESSAVG: 47903500 -12.91 -12.6644 48.5982 -14.079 -0.641416 -58.7592 48.2575 -57.1804 -9.48749 TIMING: 47903500 CPU: 89321.3, 0.00983597/step Wall: 89321.3, 0.00983597/step, 5.72809 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47903500 1910.4246 10539.9352 6894.1877 86.5416 -81339.3494 378.1901 0.0000 0.0000 24331.1937 -37198.8764 309.2040 -61530.0701 -37024.8236 310.1703 -178.5424 -149.1596 349520.9689 -7.9375 -7.6796 PRESSURE: 47904000 28.7571 -107.621 -87.776 -107.621 11.7644 -160.729 -87.776 -160.729 299.87 GPRESSURE: 47904000 215.372 -154.236 76.891 -247.458 -61.5497 -99.5406 -6.27801 -93.4321 232.705 PRESSAVG: 47904000 -16.6209 -48.7571 14.1509 -48.7571 -20.0896 -29.9186 14.1509 -29.9186 11.3352 GPRESSAVG: 47904000 -17.2072 -50.2643 14.2885 -48.171 -19.5359 -29.9956 12.9063 -27.8205 10.0356 TIMING: 47904000 CPU: 89326.1, 0.00973563/step Wall: 89326.1, 0.00973563/step, 5.6683 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47904000 1848.6785 10358.7014 6851.6939 85.8251 -81635.9512 689.6073 0.0000 0.0000 24536.6989 -37264.7461 311.8156 -61801.4450 -37078.3230 310.7983 113.4639 128.8424 349937.7241 -8.4584 -8.9025 PRESSURE: 47904500 -229.285 345.369 -188.887 345.369 -267.39 55.1181 -188.887 55.1181 -561.418 GPRESSURE: 47904500 -211.255 366.32 -153.928 340.249 -284.342 177.794 -292.712 44.3548 -540.392 PRESSAVG: 47904500 43.4198 8.72771 10.4785 8.72771 3.83595 -45.2317 10.4785 -45.2317 -13.1525 GPRESSAVG: 47904500 43.769 13.0013 11.1679 9.32542 2.59276 -44.7027 10.1784 -47.5996 -11.9802 TIMING: 47904500 CPU: 89331, 0.0097332/step Wall: 89331, 0.0097332/step, 5.66554 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47904500 1954.0422 10564.2669 6843.6345 100.6930 -81360.4036 505.4095 0.0000 0.0000 24290.2097 -37102.1479 308.6831 -61392.3576 -36927.7113 310.4978 -352.6978 -345.3297 349925.4479 11.3678 11.4605 LDB: ============= START OF LOAD BALANCING ============== 89337.1 LDB: ============== END OF LOAD BALANCING =============== 89337.1 LDB: =============== DONE WITH MIGRATION ================ 89337.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89337.5 LDB: Largest compute 2601 load 0.042017 is 12.7% of average load 0.330056 LDB: Average compute 0.012515 is 3.8% of average load 0.330056 LDB: TIME 89337.5 LOAD: AVG 0.330056 MAX 0.360953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89337.5 LOAD: AVG 0.330056 MAX 0.360953 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89337.5 LOAD: AVG 0.330056 MAX 0.348839 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89337.5 LDB: =============== DONE WITH MIGRATION ================ 89337.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47905000 -499.238 -235.295 210.529 -235.295 -512.263 74.0162 210.529 74.0162 55.0894 GPRESSURE: 47905000 -591.964 -219.388 230.582 -320.613 -306.58 -92.744 169.647 -41.1447 4.36695 PRESSAVG: 47905000 49.7853 -11.6763 53.6736 -11.6763 -50.7837 -28.2059 53.6736 -28.2059 -11.9386 GPRESSAVG: 47905000 49.6501 -14.4833 52.9262 -12.7361 -49.7496 -28.9186 53.4927 -29.0826 -12.5082 TIMING: 47905000 CPU: 89335.9, 0.00985071/step Wall: 89335.9, 0.0098507/step, 5.73256 hours remaining, 3952.136719 MB of memory 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 1917.8205 10456.8551 6830.3096 84.0291 -81733.1420 697.6766 0.0000 0.0000 24435.8326 -37310.6185 310.5337 -61746.4511 -37128.9943 309.9252 -318.8037 -298.0592 348827.4021 -4.3124 -4.2026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47905000 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: 47905500 -102.183 -106.333 -57.1131 -106.333 77.0788 -66.1775 -57.1131 -66.1775 296.905 GPRESSURE: 47905500 -70.9868 -130.974 -32.8518 -203.992 88.9398 34.4096 -85.3271 127.973 303.208 PRESSAVG: 47905500 -19.6639 12.0251 -16.3878 12.0251 -7.2179 -25.1047 -16.3878 -25.1047 5.08146 GPRESSAVG: 47905500 -20.3251 12.6736 -18.5659 12.7245 -7.75447 -25.6109 -14.6459 -23.4399 6.66635 TIMING: 47905500 CPU: 89340.8, 0.00974213/step Wall: 89340.8, 0.00974213/step, 5.66803 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47905500 1879.1018 10297.0832 6771.8095 99.3382 -81784.3048 755.3159 0.0000 0.0000 24349.3945 -37632.2618 309.4353 -61981.6564 -37452.1117 308.4045 90.6002 107.0537 349141.1068 -7.2668 -7.1377 PRESSURE: 47906000 166.781 -88.4621 -139.708 -88.4621 -539.106 53.6515 -139.708 53.6515 -154.298 GPRESSURE: 47906000 222.676 -121.263 -188.674 -339.398 -539.859 -93.0244 -242.148 97.9798 -155.471 PRESSAVG: 47906000 -3.57635 42.0197 -41.815 42.0197 58.3697 19.4476 -41.815 19.4476 26.1883 GPRESSAVG: 47906000 -3.41134 42.1855 -41.5258 42.4839 59.961 21.0176 -40.8928 19.3084 23.9752 TIMING: 47906000 CPU: 89345.6, 0.00966429/step Wall: 89345.6, 0.00966429/step, 5.6214 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47906000 1881.9143 10419.8450 6854.2507 87.9964 -81517.1718 376.1587 0.0000 0.0000 24305.7298 -37591.2769 308.8804 -61897.0067 -37417.5678 308.4833 -175.5413 -157.5514 348937.5289 26.9939 26.8416 PRESSURE: 47906500 59.8324 83.0532 64.6006 83.0532 -82.3827 -172.441 64.6006 -172.441 383.33 GPRESSURE: 47906500 44.7974 118.825 -65.6887 9.91732 61.3211 -28.9333 -8.84991 -264.26 323.844 PRESSAVG: 47906500 23.327 -8.07825 -57.8379 -8.07825 33.1872 47.1026 -57.8379 47.1026 22.2208 GPRESSAVG: 47906500 24.3428 -8.20726 -57.4453 -8.79708 32.6948 47.2685 -61.6525 46.2458 21.4985 TIMING: 47906500 CPU: 89350.5, 0.00969989/step Wall: 89350.5, 0.00969989/step, 5.64076 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47906500 1900.0500 10446.8442 6836.8839 91.8397 -81847.7789 728.4242 0.0000 0.0000 24515.9333 -37327.8037 311.5517 -61843.7370 -37145.9096 309.5728 120.2599 143.3208 349132.6420 26.2450 26.1787 LDB: ============= START OF LOAD BALANCING ============== 89352.7 LDB: ============== END OF LOAD BALANCING =============== 89352.7 LDB: =============== DONE WITH MIGRATION ================ 89352.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89353.1 LDB: Largest compute 2608 load 0.043419 is 13.1% of average load 0.330821 LDB: Average compute 0.012510 is 3.8% of average load 0.330821 LDB: TIME 89353.1 LOAD: AVG 0.330821 MAX 0.354153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89353.1 LOAD: AVG 0.330821 MAX 0.354153 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89353.1 LOAD: AVG 0.330821 MAX 0.349833 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89353.1 LDB: =============== DONE WITH MIGRATION ================ 89353.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47907000 634.021 131.213 -235.293 131.213 37.6432 200.636 -235.293 200.636 308.2 GPRESSURE: 47907000 570.897 183.322 -207.846 173.664 260.349 180.165 -258.039 118.302 164.588 PRESSAVG: 47907000 37.3256 49.0115 40.3867 49.0115 -65.5155 -12.9218 40.3867 -12.9218 17.5577 GPRESSAVG: 47907000 37.2028 48.0843 42.1289 47.1532 -64.5442 -14.1262 39.5505 -13.027 18.3629 TIMING: 47907000 CPU: 89355.4, 0.00973418/step Wall: 89355.4, 0.00973418/step, 5.65934 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47907000 1854.7270 10550.8338 6857.4392 87.7081 -81678.2505 606.2538 0.0000 0.0000 24450.2129 -37271.0756 310.7165 -61721.2886 -37100.1954 309.5935 326.6214 331.9450 349306.7861 -3.5441 -2.9929 PRESSURE: 47907500 0.0638439 -221.813 29.2825 -221.813 194.339 -272.268 29.2826 -272.268 973.999 GPRESSURE: 47907500 -65.6527 -236.57 147.414 -259.221 446.051 -331.354 249.473 -49.7053 850.102 PRESSAVG: 47907500 -35.595 50.6989 -42.7157 50.6989 29.2943 -7.37549 -42.7157 -7.37549 -15.1172 GPRESSAVG: 47907500 -34.6048 51.9278 -41.0336 52.7233 28.6492 -7.32184 -42.2607 -9.49302 -14.4265 TIMING: 47907500 CPU: 89360.2, 0.00967146/step Wall: 89360.2, 0.00967146/step, 5.62153 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47907500 1888.5272 10372.2294 6833.4921 93.4853 -81439.3467 548.1613 0.0000 0.0000 24428.8562 -37274.5951 310.4451 -61703.4514 -37089.9587 310.2652 389.4675 410.1667 349031.3133 -7.1393 -6.7940 PRESSURE: 47908000 -56.8451 -245.778 185.966 -245.778 172.057 508.782 185.966 508.782 100.027 GPRESSURE: 47908000 -29.5819 -243.85 302.839 -236.234 158.837 489.779 180.704 525.945 128.031 PRESSAVG: 47908000 17.7368 22.3739 -83.6184 22.3739 22.4566 9.87396 -83.6184 9.87396 6.0169 GPRESSAVG: 47908000 17.8635 24.5668 -84.0109 21.8371 23.2031 9.64167 -83.3309 9.23488 5.08838 TIMING: 47908000 CPU: 89365.1, 0.00988684/step Wall: 89365.1, 0.00988684/step, 5.74535 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47908000 1851.3119 10442.5364 6808.7477 89.2575 -81126.3137 370.7119 0.0000 0.0000 24346.3065 -37217.4417 309.3960 -61563.7482 -37034.6769 310.1230 71.7461 85.7618 350282.8909 15.4034 15.3850 LDB: ============= START OF LOAD BALANCING ============== 89368.3 LDB: ============== END OF LOAD BALANCING =============== 89368.3 LDB: =============== DONE WITH MIGRATION ================ 89368.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89368.7 LDB: Largest compute 100 load 0.044490 is 13.5% of average load 0.329919 LDB: Average compute 0.012419 is 3.8% of average load 0.329919 LDB: TIME 89368.7 LOAD: AVG 0.329919 MAX 0.357439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89368.7 LOAD: AVG 0.329919 MAX 0.357439 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89368.7 LOAD: AVG 0.329919 MAX 0.349463 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89368.7 LDB: =============== DONE WITH MIGRATION ================ 89368.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47908500 -647.425 197.822 37.1874 197.822 -182.064 398.361 37.1874 398.361 -356.419 GPRESSURE: 47908500 -547.463 -95.571 120.462 54.8154 -212.552 468.349 -115.753 249.136 -371.951 PRESSAVG: 47908500 12.5303 -35.4393 38.4223 -35.4393 -53.6859 15.6026 38.4223 15.6026 -8.38984 GPRESSAVG: 47908500 12.5686 -35.1671 37.0515 -34.7198 -53.2428 15.4383 39.1311 15.0837 -8.80868 TIMING: 47908500 CPU: 89370, 0.00973424/step Wall: 89370, 0.00973424/step, 5.65532 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47908500 1882.4808 10436.3898 6872.8331 96.6097 -81473.2991 546.6513 0.0000 0.0000 24363.7856 -37274.5489 309.6182 -61638.3345 -37095.4422 310.3520 -395.3027 -377.3217 350210.5059 -16.5152 -16.4943 PRESSURE: 47909000 -300.675 -258.609 -371.667 -258.609 -250.099 32.8801 -371.667 32.8801 -969.868 GPRESSURE: 47909000 -341.997 -59.5812 -332.944 -201.229 -182.184 -50.0319 -195.257 -55.7635 -947.324 PRESSAVG: 47909000 74.5852 0.45384 -10.7713 0.45384 -61.6746 -54.9048 -10.7713 -54.9048 6.18836 GPRESSAVG: 47909000 72.8856 -1.04649 -10.6713 3.03993 -61.3877 -55.4028 -11.2128 -55.532 5.44368 TIMING: 47909000 CPU: 89374.8, 0.00969837/step Wall: 89374.8, 0.00969837/step, 5.63314 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47909000 1905.1137 10429.5804 6834.4276 90.8093 -81419.3150 469.3535 0.0000 0.0000 24409.6453 -37280.3852 310.2009 -61690.0305 -37103.0818 309.8700 -506.8807 -490.5017 350637.6540 6.3663 5.6472 PRESSURE: 47909500 477.604 72.6559 -197.657 72.6559 49.0761 51.3505 -197.657 51.3505 -283.238 GPRESSURE: 47909500 379.774 53.0954 -75.152 62.8155 133.873 38.9892 -154.996 6.07532 -203.973 PRESSAVG: 47909500 76.1966 22.7917 -9.98974 22.7917 -51.4936 34.1238 -9.98974 34.1238 -16.3783 GPRESSAVG: 47909500 74.4492 23.4564 -11.1878 22.4338 -50.7335 34.7337 -9.68382 33.6737 -15.8228 TIMING: 47909500 CPU: 89379.7, 0.00964353/step Wall: 89379.7, 0.00964353/step, 5.59995 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47909500 1911.0952 10423.9631 6811.4085 97.6269 -81445.9596 440.6757 0.0000 0.0000 24460.5539 -37300.6362 310.8479 -61761.1901 -37128.7581 309.0847 81.1475 103.2247 348626.1608 2.7749 2.6310 LDB: ============= START OF LOAD BALANCING ============== 89383.8 LDB: ============== END OF LOAD BALANCING =============== 89383.8 LDB: =============== DONE WITH MIGRATION ================ 89383.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89384.2 LDB: Largest compute 2528 load 0.043773 is 13.2% of average load 0.330780 LDB: Average compute 0.012562 is 3.8% of average load 0.330780 LDB: TIME 89384.2 LOAD: AVG 0.33078 MAX 0.354483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89384.2 LOAD: AVG 0.33078 MAX 0.354483 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89384.2 LOAD: AVG 0.33078 MAX 0.350066 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89384.2 LDB: =============== DONE WITH MIGRATION ================ 89384.2 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 PRESSURE: 47910000 437.7 -100.345 -183.582 -100.345 24.7284 -6.50537 -183.582 -6.50537 458.881 GPRESSURE: 47910000 390.234 -41.747 -160.014 -83.955 149.379 -71.4665 61.9289 -78.2292 467.266 PRESSAVG: 47910000 -6.47143 -55.938 -74.5108 -55.938 39.8123 -15.8783 -74.5108 -15.8783 14.4182 GPRESSAVG: 47910000 -5.79445 -55.5886 -74.1288 -56.4654 38.8878 -16.9099 -77.2442 -16.4702 15.4344 TIMING: 47910000 CPU: 89384.5, 0.00975066/step Wall: 89384.5, 0.00975066/step, 5.6608 hours remaining, 3952.136719 MB of memory 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 1898.4273 10429.4019 6854.2337 97.3780 -81734.6191 665.0472 0.0000 0.0000 24436.0267 -37354.1043 310.5362 -61790.1310 -37170.8511 309.5284 307.1031 335.6261 347725.2000 15.9197 16.1759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47910000 WRITING VELOCITIES TO RESTART FILE AT STEP 47910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47910500 326.897 -140.374 423.618 -140.374 -620.383 51.9386 423.618 51.9386 266.268 GPRESSURE: 47910500 356.092 14.5141 391.506 -177.266 -648.783 -6.44619 224.159 -0.201503 301.607 PRESSAVG: 47910500 -21 18.1192 -86.7467 18.1192 33.3796 -8.32141 -86.7467 -8.32141 17.1868 GPRESSAVG: 47910500 -22.5822 17.0771 -88.1444 16.8525 33.1245 -8.73352 -86.551 -7.65094 17.9277 TIMING: 47910500 CPU: 89389.4, 0.00968766/step Wall: 89389.4, 0.00968766/step, 5.62288 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47910500 1904.5948 10504.6665 6850.3332 84.5965 -81775.7813 604.3286 0.0000 0.0000 24388.0884 -37439.1734 309.9270 -61827.2617 -37254.3790 309.6354 -9.0728 2.9718 348804.9107 9.8555 9.4900 PRESSURE: 47911000 175.673 -78.4429 102.234 -78.4429 34.1704 -398.57 102.234 -398.57 -778.96 GPRESSURE: 47911000 61.9424 -22.56 180.581 -57.3156 125.107 -191.749 211.011 -504.548 -705.2 PRESSAVG: 47911000 -32.1202 45.8233 -27.8666 45.8233 -39.6432 24.2158 -27.8666 24.2158 -24.6266 GPRESSAVG: 47911000 -33.535 46.3924 -28.6294 46.8137 -38.6054 24.8345 -30.8114 23.8577 -24.8618 TIMING: 47911000 CPU: 89394.2, 0.00971699/step Wall: 89394.2, 0.00971699/step, 5.63855 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47911000 1905.7744 10529.1975 6787.9462 92.1081 -81431.5209 621.5077 0.0000 0.0000 24472.8449 -37022.1422 311.0041 -61494.9871 -36839.2461 310.7922 -189.7053 -172.7171 350339.1704 -32.1300 -32.3341 LDB: ============= START OF LOAD BALANCING ============== 89399.3 LDB: ============== END OF LOAD BALANCING =============== 89399.3 LDB: =============== DONE WITH MIGRATION ================ 89399.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89399.7 LDB: Largest compute 143 load 0.041312 is 12.5% of average load 0.331215 LDB: Average compute 0.012492 is 3.8% of average load 0.331215 LDB: TIME 89399.7 LOAD: AVG 0.331215 MAX 0.351709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89399.7 LOAD: AVG 0.331215 MAX 0.351709 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89399.7 LOAD: AVG 0.331215 MAX 0.348607 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89399.7 LDB: =============== DONE WITH MIGRATION ================ 89399.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47911500 -90.2595 125.551 -533.615 125.551 -0.137947 -16.3045 -533.615 -16.3045 -458.265 GPRESSURE: 47911500 100.371 127.676 -412.551 -61.3954 -85.2352 145.25 -374.967 -79.8538 -584.365 PRESSAVG: 47911500 -1.65322 -17.2931 -34.3558 -17.2931 9.32786 22.763 -34.3558 22.763 -7.19156 GPRESSAVG: 47911500 -2.96066 -17.8497 -35.1964 -17.9821 9.98729 24.5623 -33.048 21.6497 -6.16115 TIMING: 47911500 CPU: 89399.1, 0.00964403/step Wall: 89399.1, 0.00964403/step, 5.59488 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47911500 1889.9729 10394.8736 6871.9775 91.9671 -81365.6658 516.2141 0.0000 0.0000 24613.9329 -36986.7277 312.7971 -61600.6606 -36799.4690 310.7823 -182.8876 -189.7433 350322.8447 0.1610 0.2885 PRESSURE: 47912000 -439.931 74.04 122.169 74.04 18.0974 -40.7514 122.169 -40.7514 -329.658 GPRESSURE: 47912000 -466.262 -60.6625 114.016 67.1756 89.6467 -42.2805 117.958 -45.5469 -329.696 PRESSAVG: 47912000 -20.0573 -45.7626 -79.5967 -45.7626 60.528 139.695 -79.5967 139.695 4.58804 GPRESSAVG: 47912000 -19.7003 -46.5187 -78.6981 -43.6659 60.6462 139.202 -77.2964 141.067 3.87823 TIMING: 47912000 CPU: 89403.9, 0.00972137/step Wall: 89403.9, 0.00972137/step, 5.6384 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47912000 1890.5372 10307.1078 6875.9723 81.8393 -81278.0595 569.4418 0.0000 0.0000 24532.9366 -37020.2245 311.7678 -61553.1611 -36839.3586 309.8097 -250.4972 -235.4368 348863.3443 15.0196 14.9414 PRESSURE: 47912500 -60.1034 -167.93 -56.7501 -167.93 -489.824 -64.1667 -56.7501 -64.1667 -605.085 GPRESSURE: 47912500 -196.575 46.1436 -247.845 -329.071 -357.981 -25.8129 -82.8453 -220.253 -516.509 PRESSAVG: 47912500 15.5747 37.2114 12.1563 37.2114 77.2973 46.4784 12.1563 46.4784 25.0522 GPRESSAVG: 47912500 16.4108 36.4857 8.0364 37.3566 77.6549 45.7078 13.1449 46.1072 26.1397 TIMING: 47912500 CPU: 89408.8, 0.0096982/step Wall: 89408.8, 0.0096982/step, 5.62361 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47912500 1910.4048 10303.6329 6850.7441 88.4388 -81392.8155 520.7973 0.0000 0.0000 24406.1470 -37312.6505 310.1565 -61718.7975 -37124.2276 309.4835 -385.0042 -357.0217 349823.5401 39.3081 40.0685 LDB: ============= START OF LOAD BALANCING ============== 89414.9 LDB: ============== END OF LOAD BALANCING =============== 89414.9 LDB: =============== DONE WITH MIGRATION ================ 89414.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89415.3 LDB: Largest compute 2514 load 0.042147 is 12.8% of average load 0.330038 LDB: Average compute 0.012475 is 3.8% of average load 0.330038 LDB: TIME 89415.3 LOAD: AVG 0.330038 MAX 0.358047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89415.3 LOAD: AVG 0.330038 MAX 0.358047 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89415.3 LOAD: AVG 0.330038 MAX 0.348197 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89415.3 LDB: =============== DONE WITH MIGRATION ================ 89415.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47913000 -12.3778 182.843 -60.4127 182.843 162.579 -110.309 -60.4127 -110.309 -209.256 GPRESSURE: 47913000 -108.666 10.7576 143.886 226.069 103.691 -11.8748 -21.8211 -177.401 27.0071 PRESSAVG: 47913000 16.5783 66.4664 -34.2412 66.4664 4.24744 -7.03468 -34.2412 -7.03468 6.20266 GPRESSAVG: 47913000 16.0283 67.0987 -32.9268 65.8126 4.02907 -6.57707 -34.126 -6.90336 7.56864 TIMING: 47913000 CPU: 89413.7, 0.00982941/step Wall: 89413.7, 0.00982941/step, 5.69833 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47913000 1969.3081 10427.8396 6889.0033 81.1693 -81941.3116 838.8438 0.0000 0.0000 24377.5633 -37357.5841 309.7932 -61735.1474 -37185.4996 309.9287 -19.6850 7.3439 350168.7625 9.0095 9.2087 PRESSURE: 47913500 211.851 -1.8917 34.9635 -1.8917 -393.007 -227.646 34.9635 -227.646 -559.308 GPRESSURE: 47913500 79.6432 230.79 52.3288 289.69 -238.815 -83.787 19.133 -309.362 -528.658 PRESSAVG: 47913500 6.30691 8.39376 32.3394 8.39376 2.90075 -3.46526 32.3394 -3.46526 -1.84519 GPRESSAVG: 47913500 5.63327 9.88222 31.8289 9.6477 1.7449 -3.21975 32.7928 -6.50675 0.973059 TIMING: 47913500 CPU: 89418.6, 0.00971327/step Wall: 89418.6, 0.00971327/step, 5.62965 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47913500 1919.3471 10404.9857 6872.8571 98.2720 -81675.4729 655.0534 0.0000 0.0000 24320.1804 -37404.7773 309.0640 -61724.9577 -37229.4157 309.2774 -246.8213 -229.2768 348819.6452 2.4542 2.7837 PRESSURE: 47914000 -219.552 -65.4255 203.294 -65.4255 393.305 -303.61 203.294 -303.61 234.123 GPRESSURE: 47914000 -137.584 -72.7323 261.309 11.1964 429.627 -320.316 160.165 77.9722 197.633 PRESSAVG: 47914000 -7.28105 42.7901 -72.8861 42.7901 1.31444 5.63105 -72.8861 5.63105 32.816 GPRESSAVG: 47914000 -5.18094 40.4924 -71.8382 42.4919 1.33369 7.66552 -72.7783 5.95748 29.8752 TIMING: 47914000 CPU: 89423.4, 0.00974842/step Wall: 89423.4, 0.00974842/step, 5.64867 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47914000 1987.2728 10441.1630 6832.6852 92.4936 -81960.9350 909.7544 0.0000 0.0000 24507.5414 -37190.0246 311.4450 -61697.5660 -37022.6848 309.4190 135.9586 163.2255 349989.6508 8.9498 8.6760 PRESSURE: 47914500 -78.199 -208.096 123.503 -208.096 443.327 -43.911 123.503 -43.911 568.591 GPRESSURE: 47914500 133.114 -88.5655 59.7041 -5.94832 283.361 -64.1048 168.258 184.927 572.977 PRESSAVG: 47914500 -3.85737 34.5083 -64.1338 34.5083 46.0715 -35.7053 -64.1338 -35.7053 21.8143 GPRESSAVG: 47914500 -2.07125 35.5373 -63.8211 32.0692 44.4687 -35.1429 -62.1758 -36.4879 21.4299 TIMING: 47914500 CPU: 89428.3, 0.00974461/step Wall: 89428.3, 0.00974461/step, 5.64511 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47914500 1933.9374 10396.0979 6897.3311 97.7123 -81796.9573 914.5858 0.0000 0.0000 24459.1273 -37098.1655 310.8298 -61557.2928 -36921.0680 310.7136 311.2396 329.8173 349443.9043 21.3428 21.2758 LDB: ============= START OF LOAD BALANCING ============== 89430.5 LDB: ============== END OF LOAD BALANCING =============== 89430.5 LDB: =============== DONE WITH MIGRATION ================ 89430.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89430.9 LDB: Largest compute 2528 load 0.043682 is 13.2% of average load 0.330177 LDB: Average compute 0.012447 is 3.8% of average load 0.330177 LDB: TIME 89430.9 LOAD: AVG 0.330177 MAX 0.362683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89430.9 LOAD: AVG 0.330177 MAX 0.362683 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89430.9 LOAD: AVG 0.330177 MAX 0.349323 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89430.9 LDB: =============== DONE WITH MIGRATION ================ 89430.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47915000 -419.842 -430.865 210.166 -430.865 46.3242 -48.3966 210.166 -48.3966 16.7779 GPRESSURE: 47915000 -285.195 -331.03 113.212 -415.817 2.80166 35.0908 179.804 -103.973 40.3733 PRESSAVG: 47915000 0.703671 -10.874 -20.502 -10.874 12.3084 -5.825 -20.502 -5.825 19.6949 GPRESSAVG: 47915000 1.33861 -11.2973 -19.0306 -5.58673 10.7876 -7.48944 -20.5802 -2.95301 22.6372 TIMING: 47915000 CPU: 89433.1, 0.00970106/step Wall: 89433.1, 0.00970106/step, 5.61853 hours remaining, 3952.136719 MB of memory 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 1880.7901 10411.0583 6881.5220 91.4097 -81446.6521 720.9291 0.0000 0.0000 24367.6672 -37093.2759 309.6675 -61460.9431 -36920.3860 310.0755 -118.9135 -80.6732 350650.0795 10.9023 11.5878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47915000 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: 47915500 287.983 -315.723 -183.221 -315.723 -682.238 540.485 -183.221 540.485 -249.462 GPRESSURE: 47915500 106.083 -310.073 -228.042 -361.085 -350.97 195.7 -158.73 504.71 -318.149 PRESSAVG: 47915500 -1.57074 13.1885 -23.6007 13.1885 3.61503 -27.7744 -23.6007 -27.7744 30.8212 GPRESSAVG: 47915500 -0.456647 13.4083 -23.8546 11.6276 4.57777 -28.7034 -22.2181 -29.1924 30.8121 TIMING: 47915500 CPU: 89438.1, 0.00981935/step Wall: 89438.1, 0.00981935/step, 5.68568 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47915500 1824.0011 10497.9484 6925.6955 101.8740 -81541.8902 587.1545 0.0000 0.0000 24254.6267 -37350.5900 308.2310 -61605.2167 -37176.1182 309.8650 -214.5721 -187.6789 350323.2682 10.9551 11.6444 PRESSURE: 47916000 338.78 9.95017 -264.969 9.95017 -442.468 224.83 -264.969 224.83 120.719 GPRESSURE: 47916000 406.284 43.2743 -89.9686 81.5878 -326.482 147.618 -242.912 233.131 -77.6843 PRESSAVG: 47916000 -8.42745 -38.4512 8.71125 -38.4512 -46.0231 -52.7712 8.71125 -52.7712 -9.2935 GPRESSAVG: 47916000 -10.5583 -38.1829 10.2004 -37.728 -48.2971 -52.5447 8.96068 -54.8077 -10.2315 TIMING: 47916000 CPU: 89442.9, 0.0097112/step Wall: 89442.9, 0.0097112/step, 5.62171 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47916000 1948.6355 10460.7264 6944.6653 88.0662 -81530.3923 555.1500 0.0000 0.0000 24278.7055 -37254.4434 308.5369 -61533.1489 -37081.4783 309.7330 5.6772 0.7057 350196.6372 -21.2480 -23.0290 LDB: ============= START OF LOAD BALANCING ============== 89446.1 LDB: ============== END OF LOAD BALANCING =============== 89446.1 LDB: =============== DONE WITH MIGRATION ================ 89446.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89446.5 LDB: Largest compute 2528 load 0.043808 is 13.2% of average load 0.331470 LDB: Average compute 0.012506 is 3.8% of average load 0.331470 LDB: TIME 89446.5 LOAD: AVG 0.33147 MAX 0.35499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89446.5 LOAD: AVG 0.33147 MAX 0.35499 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89446.5 LOAD: AVG 0.33147 MAX 0.35073 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89446.5 LDB: =============== DONE WITH MIGRATION ================ 89446.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47916500 744.664 -236.72 -68.2155 -236.72 -52.7734 83.6784 -68.2155 83.6784 -30.7727 GPRESSURE: 47916500 684.388 -110.17 102.276 -143.229 143.815 -126.952 -31.9111 72.9629 -103.517 PRESSAVG: 47916500 65.4165 -40.0238 -48.495 -40.0238 -28.8641 -49.3929 -48.495 -49.3929 8.63626 GPRESSAVG: 47916500 66.3946 -41.261 -46.9894 -38.7016 -27.9641 -49.6826 -47.4757 -49.1785 9.28249 TIMING: 47916500 CPU: 89447.8, 0.00971581/step Wall: 89447.8, 0.00971581/step, 5.62303 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47916500 1932.1999 10407.7162 6872.3549 77.5000 -81731.6244 788.0052 0.0000 0.0000 24279.9753 -37373.8730 308.5531 -61653.8483 -37191.7670 309.9262 220.3727 241.5621 350033.3240 15.0629 15.9044 PRESSURE: 47917000 -313.248 400.479 -173.064 400.479 -48.6813 -181.159 -173.064 -181.159 128.798 GPRESSURE: 47917000 -247.736 351.809 -24.8931 351.695 -51.7243 -150.919 -222.473 -203.868 143.272 PRESSAVG: 47917000 54.9398 12.0677 -55.8946 12.0677 12.6771 -46.1056 -55.8946 -46.1056 -0.0403079 GPRESSAVG: 47917000 54.0948 11.7132 -56.972 12.5203 13.7211 -47.6612 -56.7696 -45.4945 2.4015 TIMING: 47917000 CPU: 89452.6, 0.00963215/step Wall: 89452.6, 0.00963215/step, 5.57327 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47917000 1929.3007 10301.2984 6869.0969 92.7141 -81828.2496 728.3501 0.0000 0.0000 24587.3610 -37320.1286 312.4594 -61907.4895 -37135.9159 308.8146 -77.7103 -52.0630 350636.1235 22.5255 23.4058 PRESSURE: 47917500 -83.6923 -447.174 115.686 -447.174 -59.3475 -151.689 115.686 -151.689 -76.7718 GPRESSURE: 47917500 -3.6222 -284.322 191.768 -331.599 -79.8086 -3.07296 -55.2551 -133.333 -77.9575 PRESSAVG: 47917500 -2.46183 -54.6 -13.5733 -54.6 -9.53319 -11.829 -13.5733 -11.829 -1.18232 GPRESSAVG: 47917500 -2.43544 -56.5333 -13.484 -55.7758 -9.33714 -9.96751 -13.2532 -10.0816 -1.35127 TIMING: 47917500 CPU: 89457.4, 0.00971253/step Wall: 89457.4, 0.00971253/step, 5.61843 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47917500 1901.6577 10506.0707 6931.7125 87.0556 -81507.3593 583.5992 0.0000 0.0000 24532.4088 -36964.8548 311.7610 -61497.2635 -36787.8921 310.6974 -73.2706 -53.7961 350522.6927 -4.3924 -4.3746 LDB: ============= START OF LOAD BALANCING ============== 89461.6 LDB: ============== END OF LOAD BALANCING =============== 89461.6 LDB: =============== DONE WITH MIGRATION ================ 89461.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89462 LDB: Largest compute 2523 load 0.045364 is 13.7% of average load 0.330742 LDB: Average compute 0.012477 is 3.8% of average load 0.330742 LDB: TIME 89462 LOAD: AVG 0.330742 MAX 0.356428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89462 LOAD: AVG 0.330742 MAX 0.356428 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89462 LOAD: AVG 0.330742 MAX 0.350372 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89462 LDB: =============== DONE WITH MIGRATION ================ 89462 Info: useSync: 1 useProxySync: 0 PRESSURE: 47918000 -275.051 -143.307 -294.089 -143.307 -362.716 -175.473 -294.089 -175.473 49.2286 GPRESSURE: 47918000 -300.376 -135.257 -178.756 -33.8862 -303.853 -246.195 -107.286 -121.783 37.9085 PRESSAVG: 47918000 4.46345 -17.4163 -27.7408 -17.4163 -4.24266 -9.19495 -27.7408 -9.19495 -7.95636 GPRESSAVG: 47918000 3.56189 -15.5186 -29.9435 -18.6389 -5.64958 -8.27456 -26.2598 -10.8481 -6.35561 TIMING: 47918000 CPU: 89462.3, 0.00979099/step Wall: 89462.3, 0.00979099/step, 5.66246 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47918000 1938.6514 10632.2624 6892.9182 97.5440 -81368.6516 489.3251 0.0000 0.0000 24466.2915 -36851.6590 310.9208 -61317.9505 -36676.2447 311.8315 -196.1795 -188.7738 350105.5478 -2.5785 -2.8144 PRESSURE: 47918500 25.0885 -101.61 42.7275 -101.61 -714.473 169.061 42.7275 169.061 -183.555 GPRESSURE: 47918500 -21.5441 -59.4833 -53.3117 -45.1398 -608.309 34.2102 56.7975 -59.908 -242.041 PRESSAVG: 47918500 45.2448 -65.384 -25.1757 -65.384 -34.0164 12.5878 -25.1757 12.5878 -3.42992 GPRESSAVG: 47918500 45.9222 -67.887 -27.35 -64.4378 -33.2543 13.1632 -25.1692 14.0223 -3.27486 TIMING: 47918500 CPU: 89467.2, 0.00971698/step Wall: 89467.2, 0.00971698/step, 5.61831 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47918500 1887.4731 10586.6286 6862.0052 84.2510 -81298.8066 475.0283 0.0000 0.0000 24246.0016 -37157.4188 308.1213 -61403.4203 -36987.2539 311.3724 -290.9796 -290.6315 350677.4251 2.5995 3.1310 PRESSURE: 47919000 0.34034 -107.21 64.2363 -107.21 220.731 -107.432 64.2363 -107.432 -179.328 GPRESSURE: 47919000 77.1073 -200.544 -5.80869 -155.376 256.013 -213.069 21.5615 -11.5481 -178.701 PRESSAVG: 47919000 24.8425 -59.7009 -15.1461 -59.7009 -5.56403 19.608 -15.1461 19.608 -6.85289 GPRESSAVG: 47919000 26.1364 -60.2049 -15.1849 -60.1699 -5.77297 22.1133 -14.2638 19.9074 -6.97103 TIMING: 47919000 CPU: 89472.1, 0.00970548/step Wall: 89472.1, 0.00970548/step, 5.61031 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47919000 1908.4776 10449.7320 6859.9318 89.6853 -81433.8228 522.6729 0.0000 0.0000 24458.5259 -37144.7973 310.8221 -61603.3232 -36956.7061 310.4721 13.9145 51.4732 349546.7333 4.1418 4.4641 LDB: ============= START OF LOAD BALANCING ============== 89477.1 LDB: ============== END OF LOAD BALANCING =============== 89477.1 LDB: =============== DONE WITH MIGRATION ================ 89477.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89477.5 LDB: Largest compute 98 load 0.043036 is 13.0% of average load 0.331760 LDB: Average compute 0.012474 is 3.8% of average load 0.331760 LDB: TIME 89477.5 LOAD: AVG 0.33176 MAX 0.353518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89477.5 LOAD: AVG 0.33176 MAX 0.353518 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89477.5 LOAD: AVG 0.33176 MAX 0.35135 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89477.5 LDB: =============== DONE WITH MIGRATION ================ 89477.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47919500 -209.311 -35.5125 -71.3468 -35.5125 -293.22 301.914 -71.3468 301.914 -42.1741 GPRESSURE: 47919500 -185.544 -33.4135 -28.6553 -50.7765 -243.062 100.1 51.7649 213.286 11.6066 PRESSAVG: 47919500 57.0888 -45.8754 -60.4362 -45.8754 -48.8519 -4.36825 -60.4362 -4.36825 3.34339 GPRESSAVG: 47919500 58.3823 -47.3821 -62.1784 -44.3991 -50.6555 -3.85532 -56.8788 -3.49828 3.45523 TIMING: 47919500 CPU: 89476.9, 0.00976261/step Wall: 89476.9, 0.00976261/step, 5.64198 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47919500 1880.3877 10455.8675 6874.6820 97.8240 -81389.9254 548.0838 0.0000 0.0000 24384.5610 -37148.5194 309.8822 -61533.0804 -36967.7062 310.2118 -181.5684 -138.9997 350311.1190 3.8601 3.7274 PRESSURE: 47920000 239.962 -302.029 -93.4823 -302.029 -116.23 9.14498 -93.4823 9.14498 486.21 GPRESSURE: 47920000 223.049 -296.392 -56.0831 -141.665 -20.5209 -129.248 17.1333 42.6808 479.981 PRESSAVG: 47920000 -35.1909 -49.3673 29.9062 -49.3673 36.8237 37.9833 29.9062 37.9833 -4.45842 GPRESSAVG: 47920000 -37.2037 -47.2854 30.6788 -49.7262 38.5155 37.9104 27.9834 38.3438 -4.68692 TIMING: 47920000 CPU: 89481.8, 0.00981458/step Wall: 89481.8, 0.00981458/step, 5.67064 hours remaining, 3952.136719 MB of memory 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 1932.3179 10448.1860 6822.9261 79.0356 -81604.2069 640.5446 0.0000 0.0000 24575.8339 -37105.3630 312.3129 -61681.1969 -36930.0011 309.9164 203.3140 227.5028 348800.6115 -0.9419 -1.1250 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 93.0491 -254.357 199.706 -254.357 -618.268 293.755 199.706 293.755 -179.905 GPRESSURE: 47920500 28.8871 -237.008 225.521 -65.318 -559.965 185.813 284.564 239.441 -116.523 PRESSAVG: 47920500 -9.41844 -65.7885 38.5655 -65.7885 -3.69337 67.8338 38.5655 67.8338 4.86744 GPRESSAVG: 47920500 -9.75436 -66.5737 38.236 -66.5454 -3.80657 69.8641 38.3213 67.1957 4.42913 TIMING: 47920500 CPU: 89486.8, 0.00982575/step Wall: 89486.8, 0.00982575/step, 5.67573 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47920500 1908.3586 10501.9828 6944.7611 107.7594 -81427.8084 531.8284 0.0000 0.0000 24229.2592 -37203.8589 307.9086 -61433.1181 -37033.9595 310.3831 -235.0412 -215.8670 349914.9491 -2.7481 -3.0439 LDB: ============= START OF LOAD BALANCING ============== 89492.9 LDB: ============== END OF LOAD BALANCING =============== 89492.9 LDB: =============== DONE WITH MIGRATION ================ 89492.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89493.3 LDB: Largest compute 95 load 0.045789 is 13.8% of average load 0.331241 LDB: Average compute 0.012513 is 3.8% of average load 0.331241 LDB: TIME 89493.3 LOAD: AVG 0.331241 MAX 0.360178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89493.3 LOAD: AVG 0.331241 MAX 0.360178 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89493.3 LOAD: AVG 0.331241 MAX 0.350855 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89493.3 LDB: =============== DONE WITH MIGRATION ================ 89493.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47921000 198.319 -80.1422 -210.244 -80.1422 265.483 23.2386 -210.244 23.2386 -249.004 GPRESSURE: 47921000 298.34 -176.3 -206.734 49.5085 95.4418 -17.272 -119.669 54.2457 -126.354 PRESSAVG: 47921000 59.1164 -6.89027 -55.4936 -6.89027 -37.2201 56.0732 -55.4936 56.0732 8.9835 GPRESSAVG: 47921000 61.9823 -4.33065 -54.1987 -6.82637 -37.6853 53.1492 -55.2922 58.0201 8.57123 TIMING: 47921000 CPU: 89491.7, 0.00982148/step Wall: 89491.7, 0.00982148/step, 5.67191 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47921000 1870.2211 10363.0254 6846.1853 93.6824 -81595.0647 661.2984 0.0000 0.0000 24246.0504 -37514.6015 308.1220 -61760.6520 -37333.4951 309.0413 71.5994 89.1427 349079.0140 10.2933 10.9561 PRESSURE: 47921500 156.982 -142.869 -239.484 -142.869 24.8649 36.3457 -239.484 36.3457 -87.5065 GPRESSURE: 47921500 52.8787 -313.874 -207.907 -20.7459 20.3908 -32.6681 -298.676 132.893 129.619 PRESSAVG: 47921500 50.9256 -13.5948 -36.3076 -13.5948 -80.2209 17.6753 -36.3076 17.6753 20.5327 GPRESSAVG: 47921500 50.0386 -12.3762 -37.5844 -14.2853 -80.6432 17.1792 -33.279 20.9148 20.7153 TIMING: 47921500 CPU: 89496.5, 0.00969835/step Wall: 89496.5, 0.00969835/step, 5.59945 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47921500 1898.2944 10469.6517 6810.9173 92.4735 -81685.9896 983.8848 0.0000 0.0000 24451.6799 -36979.0881 310.7351 -61430.7680 -36799.2852 309.8613 31.4469 67.6296 349758.6825 -2.9209 -3.2964 PRESSURE: 47922000 -143.125 -188.792 30.2121 -188.792 166.534 233.918 30.2121 233.918 147.172 GPRESSURE: 47922000 -17.0481 -99.4662 -12.3239 -100.034 107.593 241.875 -144.555 123.903 171.751 PRESSAVG: 47922000 -12.3782 2.74926 27.3819 2.74926 2.58138 -6.48019 27.3819 -6.48019 -1.73454 GPRESSAVG: 47922000 -11.3002 5.76684 27.8055 4.79826 1.7759 -6.16679 26.733 -8.73374 -2.02881 TIMING: 47922000 CPU: 89501.3, 0.00966571/step Wall: 89501.3, 0.00966571/step, 5.57926 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47922000 1870.4854 10455.9281 6913.6859 94.2474 -81358.6565 680.1281 0.0000 0.0000 24395.2955 -36948.8862 310.0186 -61344.1817 -36762.6904 311.0341 56.8605 87.4322 351456.2584 -3.8438 -3.8510 PRESSURE: 47922500 -184.475 137.151 -61.817 137.151 -97.02 310.79 -61.817 310.79 310.913 GPRESSURE: 47922500 -339.757 158.154 -65.7617 -10.5901 -1.2141 186.579 139.932 335.473 336.598 PRESSAVG: 47922500 -40.8472 28.8633 -35.958 28.8633 4.29592 -18.2817 -35.958 -18.2817 27.2532 GPRESSAVG: 47922500 -42.4586 30.43 -33.9386 28.0044 3.03664 -18.1184 -37.8064 -18.0833 26.8461 TIMING: 47922500 CPU: 89506.2, 0.00965739/step Wall: 89506.2, 0.00965739/step, 5.57312 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47922500 1853.2544 10446.0225 6887.6627 78.4576 -81426.8877 721.4713 0.0000 0.0000 24467.3337 -36972.6856 310.9341 -61440.0192 -36796.2799 311.0010 9.8062 -1.4576 350134.5781 -3.0994 -4.1920 LDB: ============= START OF LOAD BALANCING ============== 89508.4 LDB: ============== END OF LOAD BALANCING =============== 89508.4 LDB: =============== DONE WITH MIGRATION ================ 89508.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89508.8 LDB: Largest compute 95 load 0.042190 is 12.8% of average load 0.330128 LDB: Average compute 0.012462 is 3.8% of average load 0.330128 LDB: TIME 89508.8 LOAD: AVG 0.330128 MAX 0.35687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89508.8 LOAD: AVG 0.330128 MAX 0.35687 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89508.8 LOAD: AVG 0.330128 MAX 0.349579 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89508.8 LDB: =============== DONE WITH MIGRATION ================ 89508.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47923000 106.932 -97.2961 -202.135 -97.2961 223.372 -142.031 -202.135 -142.031 -62.3681 GPRESSURE: 47923000 162.934 13.5538 -115.781 -137.815 383.518 -46.2816 -167.046 -124.012 -158.713 PRESSAVG: 47923000 -26.8612 92.3196 0.856582 92.3196 29.5921 -5.36458 0.856582 -5.36458 14.4412 GPRESSAVG: 47923000 -26.6042 93.4424 2.63874 92.1597 29.539 -7.11311 0.434475 -3.60914 13.645 TIMING: 47923000 CPU: 89511.1, 0.00976404/step Wall: 89511.1, 0.00976404/step, 5.63331 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47923000 1966.6860 10453.7029 6830.4341 101.7155 -81613.6007 723.2902 0.0000 0.0000 24451.0366 -37086.7354 310.7270 -61537.7720 -36900.5165 309.9880 89.3121 129.2462 350379.3929 5.7241 5.5266 PRESSURE: 47923500 427.778 -214.114 -339.51 -214.114 -104.336 -481.918 -339.51 -481.918 49.5069 GPRESSURE: 47923500 392.542 -213.222 -304.163 -224.58 -117.05 -241.054 -214.354 -369.621 136.225 PRESSAVG: 47923500 12.4607 35.7622 17.6589 35.7622 12.6114 57.5442 17.6589 57.5442 8.58775 GPRESSAVG: 47923500 13.7948 34.4521 18.3002 38.7415 14.3162 59.7586 17.7619 57.1383 9.20303 TIMING: 47923500 CPU: 89515.9, 0.00974461/step Wall: 89515.9, 0.00974461/step, 5.62075 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47923500 1917.3861 10470.7361 6934.1817 83.5771 -81663.6797 779.6964 0.0000 0.0000 24368.3333 -37109.7689 309.6760 -61478.1022 -36949.7483 310.1567 124.3161 137.2388 348903.2742 11.2199 12.4380 PRESSURE: 47924000 11.5078 -282.972 -99.0621 -282.972 -375.795 -15.8512 -99.0621 -15.8512 -40.4985 GPRESSURE: 47924000 86.1405 -291.701 19.8467 -348.099 -491.87 63.0427 -134.541 133.222 60.5113 PRESSAVG: 47924000 41.416 25.4551 -39.7548 25.4551 18.0491 -64.6322 -39.7548 -64.6322 53.4902 GPRESSAVG: 47924000 40.091 23.1065 -39.761 25.5889 17.7474 -64.9046 -41.8313 -66.1529 53.9335 TIMING: 47924000 CPU: 89520.8, 0.00967588/step Wall: 89520.8, 0.00967588/step, 5.57976 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47924000 1912.6977 10570.7802 6936.2068 89.9529 -81409.2930 607.7007 0.0000 0.0000 24344.4585 -36947.4962 309.3725 -61291.9547 -36772.7555 310.6474 -134.9286 -115.0727 349179.5520 37.6518 37.2573 LDB: ============= START OF LOAD BALANCING ============== 89523.9 LDB: ============== END OF LOAD BALANCING =============== 89523.9 LDB: =============== DONE WITH MIGRATION ================ 89523.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89524.3 LDB: Largest compute 98 load 0.044453 is 13.4% of average load 0.331229 LDB: Average compute 0.012529 is 3.8% of average load 0.331229 LDB: TIME 89524.3 LOAD: AVG 0.331229 MAX 0.35939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89524.3 LOAD: AVG 0.331229 MAX 0.35939 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89524.3 LOAD: AVG 0.331229 MAX 0.350415 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89524.3 LDB: =============== DONE WITH MIGRATION ================ 89524.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47924500 317.812 233.168 173.25 233.168 978.243 -4.15873 173.25 -4.15873 621.542 GPRESSURE: 47924500 242.642 250.602 94.7408 70.399 1018.99 -194.083 297.692 29.4017 706.617 PRESSAVG: 47924500 -40.414 -16.2339 -64.476 -16.2339 30.6076 80.5759 -64.476 80.5759 4.193 GPRESSAVG: 47924500 -41.77 -16.4671 -65.7932 -15.7794 32.0143 77.063 -64.5 82.2867 4.34739 TIMING: 47924500 CPU: 89525.6, 0.00976123/step Wall: 89525.6, 0.00976123/step, 5.62762 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47924500 1882.0971 10479.2391 6867.8036 102.9946 -81827.3535 827.1521 0.0000 0.0000 24305.2997 -37362.7673 308.8749 -61668.0670 -37184.7740 310.1471 639.1989 656.0820 348224.2146 -1.8712 -1.8028 PRESSURE: 47925000 289.049 -109.267 75.2353 -109.267 828.93 7.50386 75.2353 7.50386 -14.5889 GPRESSURE: 47925000 217.646 -51.062 113.876 12.6569 824.926 35.3868 118.7 -3.21354 60.8898 PRESSAVG: 47925000 -92.0384 -4.04349 -47.6124 -4.04349 69.5445 29.9222 -47.6124 29.9222 20.5604 GPRESSAVG: 47925000 -92.8641 -3.1814 -48.4891 -1.3037 69.2389 31.393 -46.8508 27.5592 20.1683 TIMING: 47925000 CPU: 89530.5, 0.00971434/step Wall: 89530.5, 0.00971434/step, 5.59924 hours remaining, 3952.136719 MB of memory 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 1862.2516 10543.3236 6891.6955 93.6501 -81392.9686 472.4426 0.0000 0.0000 24330.5980 -37199.0072 309.1964 -61529.6052 -37015.1322 310.2297 367.7966 367.8206 350602.0549 -0.6445 -1.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47925000 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: 47925500 -587.927 -147.34 -108.339 -147.34 -664.524 165.11 -108.339 165.11 -380.872 GPRESSURE: 47925500 -482.74 -91.3718 -175.264 -197.42 -623.025 81.1239 -118.711 84.7226 -430.397 PRESSAVG: 47925500 -21.6245 -13.8014 -24.5358 -13.8014 31.5258 24.9197 -24.5358 24.9197 18.0121 GPRESSAVG: 47925500 -19.8575 -14.2614 -24.0313 -13.5689 30.2364 24.5448 -26.1246 24.0625 17.3743 TIMING: 47925500 CPU: 89535.4, 0.00975887/step Wall: 89535.4, 0.00975886/step, 5.62355 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47925500 1895.3359 10343.0738 6937.5277 80.2316 -81209.2998 328.5877 0.0000 0.0000 24367.5859 -37256.9573 309.6665 -61624.5432 -37077.2100 309.8555 -544.4412 -512.0541 350318.4837 9.3044 9.2510 LDB: ============= START OF LOAD BALANCING ============== 89539.5 LDB: ============== END OF LOAD BALANCING =============== 89539.5 LDB: =============== DONE WITH MIGRATION ================ 89539.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89539.9 LDB: Largest compute 78 load 0.041451 is 12.5% of average load 0.332684 LDB: Average compute 0.012497 is 3.8% of average load 0.332684 LDB: TIME 89539.9 LOAD: AVG 0.332684 MAX 0.359383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89539.9 LOAD: AVG 0.332684 MAX 0.359383 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89539.9 LOAD: AVG 0.332684 MAX 0.352004 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89539.9 LDB: =============== DONE WITH MIGRATION ================ 89539.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47926000 -516.9 302.016 155.884 302.016 -163.913 -102.078 155.884 -102.078 308.286 GPRESSURE: 47926000 -383.649 72.8894 219.739 291.519 -9.41565 -45.9623 135.196 -44.0545 98.404 PRESSAVG: 47926000 -13.7446 15.1332 -92.2447 15.1332 -40.0657 -17.4686 -92.2447 -17.4686 -23.2033 GPRESSAVG: 47926000 -11.8431 16.5721 -92.536 15.8419 -38.3533 -15.3648 -91.3361 -15.8929 -23.6564 TIMING: 47926000 CPU: 89540.3, 0.00976898/step Wall: 89540.3, 0.00976898/step, 5.62802 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47926000 1901.9067 10278.4201 6939.0683 96.5279 -81638.1539 710.8476 0.0000 0.0000 24385.5477 -37325.8356 309.8947 -61711.3832 -37142.8502 308.8263 -124.1758 -98.2202 350091.7540 -25.6712 -24.6176 PRESSURE: 47926500 -139.496 -34.8973 -88.5266 -34.8973 618.807 170.078 -88.5266 170.078 725.744 GPRESSURE: 47926500 136.416 29.2032 -109.183 -76.7177 508.32 210.345 -209.162 169.372 645.473 PRESSAVG: 47926500 -32.8363 18.87 -11.15 18.87 60.8297 -36.4678 -11.15 -36.4678 -17.5461 GPRESSAVG: 47926500 -34.4743 20.0272 -11.6454 18.2736 60.0878 -36.8386 -12.5271 -35.0142 -17.2907 TIMING: 47926500 CPU: 89545.1, 0.00966005/step Wall: 89545.1, 0.00966005/step, 5.56392 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47926500 1913.4784 10366.1531 6885.1954 86.3036 -82071.1582 981.2491 0.0000 0.0000 24379.7553 -37459.0234 309.8211 -61838.7787 -37286.7196 309.7306 401.6849 430.0695 349001.9699 3.4825 2.7743 PRESSURE: 47927000 130.571 401.464 53.9861 401.464 -523.296 -248.236 53.9861 -248.236 -181.082 GPRESSURE: 47927000 242.993 406.189 126.277 369.195 -572.085 -223.466 -10.1765 -175.648 -203.075 PRESSAVG: 47927000 -14.8641 55.5793 -58.1293 55.5793 50.3403 6.87585 -58.1293 6.87585 4.82074 GPRESSAVG: 47927000 -13.9682 54.9626 -56.9757 53.6582 49.768 5.54865 -58.9143 5.28026 4.0763 TIMING: 47927000 CPU: 89550, 0.00971807/step Wall: 89550, 0.00971807/step, 5.59599 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47927000 1945.4766 10557.5135 6907.9526 89.5981 -81922.2454 737.2320 0.0000 0.0000 24303.1776 -37381.2949 308.8479 -61684.4725 -37207.9012 310.0321 -191.2692 -177.3891 348881.7214 13.4323 13.2920 LDB: ============= START OF LOAD BALANCING ============== 89555.1 LDB: ============== END OF LOAD BALANCING =============== 89555.1 LDB: =============== DONE WITH MIGRATION ================ 89555.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89555.5 LDB: Largest compute 95 load 0.043344 is 13.1% of average load 0.329985 LDB: Average compute 0.012503 is 3.8% of average load 0.329985 LDB: TIME 89555.5 LOAD: AVG 0.329985 MAX 0.353331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89555.5 LOAD: AVG 0.329985 MAX 0.353331 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89555.5 LOAD: AVG 0.329985 MAX 0.349267 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89555.5 LDB: =============== DONE WITH MIGRATION ================ 89555.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47927500 71.2008 67.6567 164.156 67.6567 72.0382 26.6406 164.156 26.6406 43.18 GPRESSURE: 47927500 25.5735 -5.18095 318.557 0.201041 50.7781 -65.1475 164.11 -136.295 99.0822 PRESSAVG: 47927500 -59.3962 67.263 9.66478 67.263 51.767 10.599 9.66478 10.599 18.0375 GPRESSAVG: 47927500 -59.0713 67.399 10.4658 66.7676 52.5312 10.7615 8.15674 11.1481 18.5617 TIMING: 47927500 CPU: 89554.8, 0.00976326/step Wall: 89554.8, 0.00976326/step, 5.62066 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47927500 1939.1996 10555.2885 6840.7906 87.6904 -81388.4195 627.2510 0.0000 0.0000 24181.6149 -37156.5846 307.3031 -61338.1995 -36984.1829 309.5167 62.1396 58.4779 350213.1912 3.4694 4.0072 PRESSURE: 47928000 -83.2054 193.778 -97.1381 193.778 -192.061 -362.498 -97.1381 -362.498 50.6094 GPRESSURE: 47928000 -106.317 224.216 -106.379 199.581 5.29489 -240.907 -167.368 -177.36 -96.3663 PRESSAVG: 47928000 51.5293 83.7517 16.4698 83.7517 42.5383 -4.59925 16.4698 -4.59925 -18.5537 GPRESSAVG: 47928000 51.6551 81.8511 16.6392 82.6816 43.0025 -4.02325 17.0348 -5.61307 -18.0827 TIMING: 47928000 CPU: 89559.7, 0.00965722/step Wall: 89559.7, 0.00965722/step, 5.55827 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47928000 1949.9183 10588.3329 6941.4465 82.4014 -81513.5382 687.4177 0.0000 0.0000 24351.9316 -36912.0898 309.4675 -61264.0213 -36740.9656 311.5203 -74.8858 -65.7960 349902.1452 25.1713 25.5250 PRESSURE: 47928500 -337.237 160.414 109.951 160.414 -213.195 -8.55225 109.951 -8.55225 70.3771 GPRESSURE: 47928500 -187.043 347.953 -85.8453 131.657 -203.215 -68.2996 107.526 40.833 29.5963 PRESSAVG: 47928500 -40.0346 40.0675 13.7005 40.0675 56.7714 -3.29334 13.7005 -3.29334 0.451758 GPRESSAVG: 47928500 -40.1945 40.9855 14.0928 38.8523 57.5244 -4.20775 12.4948 -2.22425 2.81097 TIMING: 47928500 CPU: 89564.5, 0.00960046/step Wall: 89564.5, 0.00960046/step, 5.52426 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47928500 1869.0029 10520.6124 6863.0439 82.4204 -81339.1811 338.5846 0.0000 0.0000 24425.6572 -37239.8598 310.4044 -61665.5170 -37066.4728 310.8809 -160.0185 -120.2206 348978.3810 5.7295 6.7136 LDB: ============= START OF LOAD BALANCING ============== 89570.5 LDB: ============== END OF LOAD BALANCING =============== 89570.5 LDB: =============== DONE WITH MIGRATION ================ 89570.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89570.9 LDB: Largest compute 78 load 0.043821 is 13.2% of average load 0.330953 LDB: Average compute 0.012527 is 3.8% of average load 0.330953 LDB: TIME 89570.9 LOAD: AVG 0.330953 MAX 0.357409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89570.9 LOAD: AVG 0.330953 MAX 0.357409 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89570.9 LOAD: AVG 0.330953 MAX 0.350019 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89570.9 LDB: =============== DONE WITH MIGRATION ================ 89570.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47929000 195.91 91.1637 133.059 91.1637 128.087 -190.498 133.059 -190.498 -339.404 GPRESSURE: 47929000 76.7226 161.111 59.5095 99.6802 192.868 -227.21 -2.22851 -216.062 -255.81 PRESSAVG: 47929000 -42.6079 18.6393 3.38618 18.6393 44.2232 -33.268 3.38618 -33.268 43.8186 GPRESSAVG: 47929000 -43.4577 19.3561 3.22822 19.335 45.2927 -33.7991 2.60709 -31.5845 43.6187 TIMING: 47929000 CPU: 89569.3, 0.00975786/step Wall: 89569.3, 0.00975786/step, 5.61348 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47929000 1904.1419 10515.1960 6914.2430 94.7872 -81156.5226 268.0213 0.0000 0.0000 24380.7458 -37079.3875 309.8337 -61460.1332 -36903.3859 309.9893 -5.1357 4.5937 348604.7488 15.1446 15.1512 PRESSURE: 47929500 -99.6356 190.866 230.5 190.866 35.234 -150.511 230.5 -150.511 -670.736 GPRESSURE: 47929500 60.6988 205.908 307.198 81.583 -89.297 -175.258 133.483 -242.051 -689.783 PRESSAVG: 47929500 -22.1719 -4.30574 38.2863 -4.30574 23.7529 -45.5109 38.2863 -45.5109 -13.3126 GPRESSAVG: 47929500 -23.5631 -5.17648 38.3479 -4.43751 24.2073 -44.5552 37.6709 -44.8965 -12.8884 TIMING: 47929500 CPU: 89574.2, 0.00970537/step Wall: 89574.2, 0.00970537/step, 5.58194 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47929500 1875.3875 10454.4799 6877.7350 84.2731 -81266.6556 564.7593 0.0000 0.0000 24354.2646 -37055.7561 309.4972 -61410.0208 -36875.0192 310.3922 -245.0459 -239.4605 349194.3134 -3.9105 -4.0814 WRITING COORDINATES TO DCD FILE AT STEP 47930000 WRITING COORDINATES TO RESTART FILE AT STEP 47930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47930000 -458.337 -143.369 226.268 -143.369 99.4352 524.352 226.268 524.352 246.118 GPRESSURE: 47930000 -233.032 -10.4843 391.506 -166.762 12.315 561.751 134.056 444.235 223.102 PRESSAVG: 47930000 -36.7418 -6.93097 33.7809 -6.93097 37.2377 2.0422 33.7809 2.0422 -12.6906 GPRESSAVG: 47930000 -36.004 -6.21501 34.6219 -7.48427 36.049 -1.05779 31.3545 3.22185 -13.4376 TIMING: 47930000 CPU: 89579.1, 0.00979612/step Wall: 89579.1, 0.00979612/step, 5.63277 hours remaining, 3952.136719 MB of memory 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 1890.8554 10416.8996 6937.8940 91.5230 -81416.9193 592.2010 0.0000 0.0000 24707.7057 -36779.8406 313.9887 -61487.5463 -36596.8213 311.3493 -37.5945 0.7951 348809.1970 -4.0649 -4.4642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47930000 WRITING VELOCITIES TO RESTART FILE AT STEP 47930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47930500 124.141 -252.851 -173.772 -252.851 -265.281 799.275 -173.772 799.275 686.76 GPRESSURE: 47930500 191.957 -481.342 -70.0361 -229.346 -90.2383 646.245 -237.413 667.596 505.256 PRESSAVG: 47930500 -3.73443 -60.0446 44.6766 -60.0446 0.523516 -11.786 44.6766 -11.786 5.34382 GPRESSAVG: 47930500 -3.90122 -58.2145 45.4754 -61.8757 1.77945 -11.9029 42.6026 -11.6905 4.68208 TIMING: 47930500 CPU: 89583.9, 0.00970122/step Wall: 89583.9, 0.00970122/step, 5.57686 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47930500 1881.8687 10539.1079 6955.0916 90.2708 -81281.1204 492.7459 0.0000 0.0000 24607.4620 -36714.5735 312.7148 -61322.0355 -36539.3119 311.9948 181.8732 202.3250 350156.1231 0.7110 0.8534 LDB: ============= START OF LOAD BALANCING ============== 89586.1 LDB: ============== END OF LOAD BALANCING =============== 89586.1 LDB: =============== DONE WITH MIGRATION ================ 89586.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89586.5 LDB: Largest compute 78 load 0.043990 is 13.3% of average load 0.329784 LDB: Average compute 0.012492 is 3.8% of average load 0.329784 LDB: TIME 89586.5 LOAD: AVG 0.329784 MAX 0.352975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89586.5 LOAD: AVG 0.329784 MAX 0.352975 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89586.5 LOAD: AVG 0.329784 MAX 0.349337 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89586.5 LDB: =============== DONE WITH MIGRATION ================ 89586.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47931000 -245.486 26.4126 267.535 26.4126 -530.158 318.733 267.535 318.733 -419.734 GPRESSURE: 47931000 -220.12 -45.0217 191.419 -123.975 -629.883 144.607 -4.00107 143.368 -282.748 PRESSAVG: 47931000 -22.4874 -2.02914 -5.37263 -2.02914 32.9297 -30.5146 -5.37263 -30.5146 5.18535 GPRESSAVG: 47931000 -20.7248 -3.15191 -8.12983 -0.30596 33.0774 -28.5792 -5.59813 -32.1648 3.92774 TIMING: 47931000 CPU: 89588.8, 0.00975501/step Wall: 89588.8, 0.00975501/step, 5.60642 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47931000 1953.1147 10502.6143 6935.1062 85.4798 -81052.4054 329.3726 0.0000 0.0000 24519.6196 -36727.0982 311.5985 -61246.7178 -36553.6719 312.4406 -398.4592 -377.5838 348953.0334 5.2092 5.4268 PRESSURE: 47931500 -409.759 -203.698 76.1856 -203.698 -225.215 86.5778 76.1856 86.5778 -297.63 GPRESSURE: 47931500 -292.018 -94.7447 55.8683 -248.684 -245.199 -71.7612 164.782 178.386 -311.519 PRESSAVG: 47931500 -6.08652 72.2927 29.8966 72.2927 4.12361 10.2819 29.8966 10.2819 -9.07109 GPRESSAVG: 47931500 -3.52591 73.0969 31.27 70.2091 3.98919 9.95437 29.312 11.2592 -9.31695 TIMING: 47931500 CPU: 89593.7, 0.00967487/step Wall: 89593.7, 0.00967487/step, 5.55902 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47931500 1905.4224 10491.4829 6856.2350 98.9099 -81413.2739 558.2643 0.0000 0.0000 24427.4439 -37075.5156 310.4271 -61502.9595 -36898.1896 310.7685 -310.8679 -282.9121 349276.4689 -3.6780 -2.9512 PRESSURE: 47932000 -416.371 -226.407 191.39 -226.407 -44.4496 -112.772 191.39 -112.772 -411.378 GPRESSURE: 47932000 -346.634 -307.124 114.461 -301.693 -204.464 -25.1762 140.854 -131.344 -200.208 PRESSAVG: 47932000 -60.3919 41.5831 -55.5284 41.5831 44.1748 35.3652 -55.5284 35.3652 1.62485 GPRESSAVG: 47932000 -60.126 43.1617 -57.1755 42.5636 44.8018 36.0303 -54.9431 35.368 0.852 TIMING: 47932000 CPU: 89598.5, 0.00977272/step Wall: 89598.5, 0.00977272/step, 5.61388 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47932000 1900.2936 10263.6212 6883.1254 88.9038 -81179.3865 453.5792 0.0000 0.0000 24368.9113 -37220.9519 309.6833 -61589.8632 -37048.6339 310.0095 -290.7327 -250.4352 351070.8456 -4.8641 -4.8241 LDB: ============= START OF LOAD BALANCING ============== 89601.7 LDB: ============== END OF LOAD BALANCING =============== 89601.7 LDB: =============== DONE WITH MIGRATION ================ 89601.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89602.1 LDB: Largest compute 78 load 0.044796 is 13.6% of average load 0.329941 LDB: Average compute 0.012440 is 3.8% of average load 0.329941 LDB: TIME 89602.1 LOAD: AVG 0.329941 MAX 0.35211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89602.1 LOAD: AVG 0.329941 MAX 0.35211 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89602.1 LOAD: AVG 0.329941 MAX 0.349104 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89602.1 LDB: =============== DONE WITH MIGRATION ================ 89602.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47932500 -623.825 234.651 166.411 234.651 -6.57919 145.193 166.411 145.193 -416.557 GPRESSURE: 47932500 -523.06 115.562 235.278 279.229 106.178 133.753 176.626 228.959 -581.872 PRESSAVG: 47932500 3.26337 -22.4629 -29.7638 -22.4629 19.3761 -12.9082 -29.7638 -12.9082 -12.8493 GPRESSAVG: 47932500 3.12207 -22.56 -28.0757 -22.7674 18.8334 -11.5035 -30.1456 -14.194 -11.4953 TIMING: 47932500 CPU: 89603.4, 0.0097142/step Wall: 89603.4, 0.00971419/step, 5.57892 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47932500 1913.3107 10385.5959 6896.3672 88.7819 -81309.0122 511.0725 0.0000 0.0000 24470.2942 -37043.5898 310.9717 -61513.8840 -36863.7012 310.0859 -348.9869 -332.9181 350169.8407 3.2634 3.4867 PRESSURE: 47933000 -187.329 -191.893 -118.419 -191.893 58.3211 205.234 -118.419 205.234 216.551 GPRESSURE: 47933000 -68.8449 -172.99 -155.585 -234.575 2.56167 260.769 -69.2308 44.2225 187.524 PRESSAVG: 47933000 -0.621161 66.349 -27.8711 66.349 -44.2253 39.3468 -27.8711 39.3468 -2.18973 GPRESSAVG: 47933000 -2.1956 67.3963 -27.8872 67.9166 -43.1179 38.4307 -29.2253 38.9906 -3.49623 TIMING: 47933000 CPU: 89608.3, 0.00970346/step Wall: 89608.3, 0.00970346/step, 5.5714 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47933000 1915.5751 10525.1161 6974.7975 93.5333 -81470.1795 638.3665 0.0000 0.0000 24394.6678 -36928.1232 310.0106 -61322.7910 -36756.0146 310.0676 29.1809 40.4137 351165.9147 -15.6787 -16.2699 PRESSURE: 47933500 277.953 4.5559 -137.125 4.5559 550.848 -29.8558 -137.125 -29.8558 373.025 GPRESSURE: 47933500 237.53 -14.9687 -237.797 10.4156 574.819 68.0122 -111.556 -189.098 352.357 PRESSAVG: 47933500 -61.4165 5.60202 -14.6418 5.60202 39.7471 -0.471421 -14.6418 -0.471421 8.59928 GPRESSAVG: 47933500 -61.6281 4.05548 -16.5974 4.77906 38.7715 -1.1086 -14.897 -0.662371 8.05223 TIMING: 47933500 CPU: 89613.1, 0.0096776/step Wall: 89613.1, 0.0096776/step, 5.55521 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47933500 1889.5842 10541.4387 6925.4546 93.2524 -81327.8448 588.2084 0.0000 0.0000 24528.8279 -36761.0785 311.7155 -61289.9064 -36578.9770 311.4166 400.6089 388.2356 350658.8151 -4.3567 -4.9348 LDB: ============= START OF LOAD BALANCING ============== 89617.2 LDB: ============== END OF LOAD BALANCING =============== 89617.2 LDB: =============== DONE WITH MIGRATION ================ 89617.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89617.6 LDB: Largest compute 98 load 0.044540 is 13.4% of average load 0.331995 LDB: Average compute 0.012499 is 3.8% of average load 0.331995 LDB: TIME 89617.6 LOAD: AVG 0.331995 MAX 0.367859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89617.6 LOAD: AVG 0.331995 MAX 0.367859 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89617.6 LOAD: AVG 0.331995 MAX 0.351231 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89617.6 LDB: =============== DONE WITH MIGRATION ================ 89617.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47934000 452.486 56.1963 78.3971 56.1963 457.673 37.5064 78.3971 37.5064 302.676 GPRESSURE: 47934000 519.88 119.352 -102.108 26.236 454.297 86.7232 194.695 -39.472 304.886 PRESSAVG: 47934000 -72.1005 27.0194 -8.2983 27.0194 51.0485 -42.6614 -8.2983 -42.6614 10.2989 GPRESSAVG: 47934000 -69.2111 28.1794 -9.43648 26.0703 50.7968 -40.6557 -6.48013 -41.3459 9.12744 TIMING: 47934000 CPU: 89618, 0.00975086/step Wall: 89618, 0.00975086/step, 5.59591 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47934000 1889.0023 10337.3169 6873.6616 84.4901 -81566.8461 822.7201 0.0000 0.0000 24496.0827 -37063.5724 311.2994 -61559.6551 -36887.2025 311.3102 404.2785 426.3541 348458.9454 -3.5843 -3.0956 PRESSURE: 47934500 -211.034 -136.741 -178.222 -136.741 -414.528 249.917 -178.222 249.917 47.4739 GPRESSURE: 47934500 -99.4829 -141.033 -159.569 -71.5665 -467.134 319.78 -31.6717 394.531 87.4881 PRESSAVG: 47934500 -11.4366 -0.506957 -56.4737 -0.506957 18.3089 -39.0051 -56.4737 -39.0051 7.82286 GPRESSAVG: 47934500 -13.7334 -2.06034 -55.2971 -0.102227 18.3013 -38.4704 -55.6217 -39.4554 9.1818 TIMING: 47934500 CPU: 89622.8, 0.00966665/step Wall: 89622.8, 0.00966665/step, 5.54624 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47934500 1920.8250 10396.4440 6907.9314 87.0649 -81129.4715 514.8136 0.0000 0.0000 24506.0675 -36796.3250 311.4263 -61302.3925 -36604.7477 311.0713 -192.6963 -159.7096 350681.5331 4.8984 4.5832 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 -211.597 152.377 118.718 152.377 -198.416 65.8352 118.718 65.8352 -501.586 GPRESSURE: 47935000 -132.477 296.03 -53.1772 131.048 -210.246 124.635 193.371 -20.9312 -523.062 PRESSAVG: 47935000 -10.5283 26.8548 27.0664 26.8548 5.70232 -15.3638 27.0664 -15.3638 11.5479 GPRESSAVG: 47935000 -11.6391 26.6882 25.3502 26.6298 3.96296 -16.421 22.6205 -15.047 13.0362 TIMING: 47935000 CPU: 89627.7, 0.00970505/step Wall: 89627.7, 0.00970505/step, 5.56692 hours remaining, 3952.136719 MB of memory 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 1982.8950 10501.6298 6922.0568 85.3262 -81324.1816 625.0379 0.0000 0.0000 24387.4359 -36819.8001 309.9187 -61207.2360 -36642.7053 311.5307 -303.8665 -288.5946 350654.4064 2.2407 1.7867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47935000 LDB: ============= START OF LOAD BALANCING ============== 89632.8 LDB: ============== END OF LOAD BALANCING =============== 89632.8 LDB: =============== DONE WITH MIGRATION ================ 89632.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89633.1 LDB: Largest compute 78 load 0.043212 is 13.1% of average load 0.328745 LDB: Average compute 0.012463 is 3.8% of average load 0.328745 LDB: TIME 89633.1 LOAD: AVG 0.328745 MAX 0.347646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89633.1 LOAD: AVG 0.328745 MAX 0.347646 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89633.1 LOAD: AVG 0.328745 MAX 0.347646 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89633.2 LDB: =============== DONE WITH MIGRATION ================ 89633.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47935500 125.857 -44.5694 -91.8076 -44.5694 -163.631 -13.7915 -91.8076 -13.7915 -15.4888 GPRESSURE: 47935500 228.808 -59.7134 -72.3753 60.2299 -85.6178 -214.797 -39.8547 36.9715 -126.367 PRESSAVG: 47935500 -27.5512 68.4223 49.255 68.4223 26.2681 -2.52469 49.255 -2.52469 -12.8818 GPRESSAVG: 47935500 -27.2601 69.0481 48.0886 68.0818 26.7879 -1.2222 50.6918 -0.637821 -13.058 TIMING: 47935500 CPU: 89632.5, 0.00971805/step Wall: 89632.5, 0.00971805/step, 5.57303 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47935500 1893.4714 10463.3458 6911.5865 90.0797 -81509.1772 650.5560 0.0000 0.0000 24379.4219 -37120.7160 309.8169 -61500.1379 -36933.4526 310.8427 -17.7539 5.6076 350546.7692 -4.7216 -4.5101 PRESSURE: 47936000 -97.9565 195.818 -120.541 195.818 -681.118 -207.579 -120.541 -207.579 -103.873 GPRESSURE: 47936000 -170.483 122.282 -97.2021 202.271 -575.093 -100.151 -86.9423 -299.701 -117.365 PRESSAVG: 47936000 -8.85039 26.6017 2.43439 26.6017 -55.2254 -80.1203 2.43439 -80.1203 -16.2732 GPRESSAVG: 47936000 -11.7966 27.9868 4.75652 27.832 -57.1713 -80.1748 2.14765 -78.9502 -15.7478 TIMING: 47936000 CPU: 89637.4, 0.0097081/step Wall: 89637.4, 0.0097081/step, 5.56598 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47936000 1910.0373 10406.7624 6863.9203 86.9965 -81385.8391 438.2100 0.0000 0.0000 24326.0103 -37353.9025 309.1381 -61679.9128 -37168.2813 309.2772 -294.3160 -287.6470 350786.0948 -26.7830 -28.2386 PRESSURE: 47936500 381.629 407.609 53.3431 407.609 -376.956 -210.417 53.3431 -210.417 -29.8665 GPRESSURE: 47936500 355.232 337.463 143.974 362.86 -157.598 -164.598 5.92063 -104.818 -150.093 PRESSAVG: 47936500 28.2846 21.7323 51.4667 21.7323 -22.5774 2.66874 51.4667 2.66874 -29.3457 GPRESSAVG: 47936500 27.4194 21.4317 52.0807 21.3561 -21.5434 2.02641 51.631 3.07443 -28.5242 TIMING: 47936500 CPU: 89642.2, 0.00970396/step Wall: 89642.2, 0.00970396/step, 5.56226 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47936500 1841.2288 10382.5919 6900.2845 98.2380 -81627.8683 791.5813 0.0000 0.0000 24211.2157 -37402.7279 307.6793 -61613.9436 -37230.6930 309.5169 -8.3978 15.8467 350300.6943 -7.8795 -7.5494 LDB: ============= START OF LOAD BALANCING ============== 89648.3 LDB: ============== END OF LOAD BALANCING =============== 89648.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89648.3 LDB: ============= START OF LOAD BALANCING ============== 89648.7 LDB: Largest compute 95 load 0.041759 is 12.6% of average load 0.331807 LDB: Average compute 0.012514 is 3.8% of average load 0.331807 LDB: TIME 89648.7 LOAD: AVG 0.331807 MAX 0.356183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89648.7 LOAD: AVG 0.331807 MAX 0.356183 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89648.7 LOAD: AVG 0.331807 MAX 0.351389 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89648.7 LDB: =============== DONE WITH MIGRATION ================ 89648.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47937000 -352.603 99.6038 57.6301 99.6038 -137.265 237.466 57.6301 237.466 -409.305 GPRESSURE: 47937000 -292.463 156.837 121.164 -17.461 -178.922 171.694 -114.629 332.697 -359.198 PRESSAVG: 47937000 -42.5948 -16.3252 39.9406 -16.3252 21.3339 7.66611 39.9406 7.66611 28.1728 GPRESSAVG: 47937000 -44.1086 -15.7144 40.6004 -16.6567 20.954 7.14538 38.5466 8.74132 29.8781 TIMING: 47937000 CPU: 89647.1, 0.00977277/step Wall: 89647.1, 0.00977277/step, 5.60034 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47937000 1920.5914 10454.5856 6869.5034 86.7784 -81800.8567 597.8105 0.0000 0.0000 24467.6025 -37403.9850 310.9375 -61871.5874 -37226.1698 309.0506 -299.7246 -276.8608 349659.2498 2.3040 2.2412 PRESSURE: 47937500 -807.644 252.816 -282.141 252.816 -300.357 -79.4431 -282.141 -79.4431 8.30995 GPRESSURE: 47937500 -843.036 270.63 -244.796 337.465 -190.988 -182.379 -118.034 -27.5052 10.8378 PRESSAVG: 47937500 -16.9025 -26.1802 17.9996 -26.1802 40.4187 39.7761 17.9996 39.7761 14.6554 GPRESSAVG: 47937500 -17.8492 -25.2167 18.7933 -26.3363 42.7516 38.2539 17.3037 39.8504 12.1358 TIMING: 47937500 CPU: 89652, 0.00977744/step Wall: 89652, 0.00977744/step, 5.60166 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47937500 1926.5237 10504.8793 6878.7484 67.4109 -81464.5229 403.5993 0.0000 0.0000 24334.1604 -37349.2010 309.2417 -61683.3613 -37171.5064 309.5018 -366.5636 -341.0621 349187.8377 12.7239 12.3461 PRESSURE: 47938000 580.094 -69.3365 148.171 -69.3365 121.064 -34.7056 148.171 -34.7056 486.609 GPRESSURE: 47938000 490.649 76.4666 191.381 -131.456 157.94 -139.816 119.269 82.0797 586.498 PRESSAVG: 47938000 33.3642 -7.53998 -30.6634 -7.53998 25.8731 4.49356 -30.6634 4.49356 -19.1268 GPRESSAVG: 47938000 31.4726 -7.78375 -31.5079 -7.91876 26.2222 6.17635 -31.6786 5.3629 -19.1095 TIMING: 47938000 CPU: 89656.9, 0.00971327/step Wall: 89656.9, 0.00971327/step, 5.56355 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47938000 1889.5993 10399.6790 6884.4704 94.8514 -81594.2806 650.3640 0.0000 0.0000 24479.4525 -37195.8640 311.0881 -61675.3165 -37019.1371 309.6803 395.9224 411.6957 348530.8513 13.3702 12.8618 PRESSURE: 47938500 36.2673 69.9244 -31.3759 69.9244 394.733 18.4122 -31.3759 18.4122 544.85 GPRESSURE: 47938500 51.1267 -4.57561 37.8384 252.937 459.738 49.1748 141.067 70.5907 456.805 PRESSAVG: 47938500 -58.0694 14.441 -15.935 14.441 63.6453 55.8832 -15.935 55.8832 -26.8268 GPRESSAVG: 47938500 -57.7182 13.4531 -16.6313 18.6282 64.1174 55.1923 -16.2935 55.6616 -28.1109 TIMING: 47938500 CPU: 89661.7, 0.00964641/step Wall: 89661.7, 0.00964641/step, 5.52391 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47938500 1896.5934 10369.8151 6862.7327 88.7485 -81794.5586 673.9942 0.0000 0.0000 24374.3372 -37528.3374 309.7522 -61902.6747 -37354.7234 309.6006 325.2834 322.5566 349082.1796 -7.0837 -7.2372 LDB: ============= START OF LOAD BALANCING ============== 89663.9 LDB: ============== END OF LOAD BALANCING =============== 89663.9 LDB: =============== DONE WITH MIGRATION ================ 89663.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89664.3 LDB: Largest compute 2612 load 0.045140 is 13.6% of average load 0.331314 LDB: Average compute 0.012477 is 3.8% of average load 0.331314 LDB: TIME 89664.3 LOAD: AVG 0.331314 MAX 0.359012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89664.3 LOAD: AVG 0.331314 MAX 0.359012 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89664.3 LOAD: AVG 0.331314 MAX 0.349252 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89664.3 LDB: =============== DONE WITH MIGRATION ================ 89664.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47939000 -375.815 138.488 -213.334 138.488 -202.047 -52.0196 -213.334 -52.0196 -220.471 GPRESSURE: 47939000 -408.676 179.045 -144.814 225.615 -305.845 -65.698 51.8639 58.244 -92.8038 PRESSAVG: 47939000 -66.8552 7.10756 47.2691 7.10756 63.5591 33.4259 47.2691 33.4259 0.373861 GPRESSAVG: 47939000 -67.0762 6.79529 48.6918 6.82863 63.7409 32.8101 47.5536 34.1126 3.49167 TIMING: 47939000 CPU: 89666.5, 0.00969733/step Wall: 89666.5, 0.00969733/step, 5.55172 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47939000 1864.1546 10552.3535 6874.1400 81.7098 -81472.9443 518.0118 0.0000 0.0000 24232.6577 -37349.9168 307.9518 -61582.5745 -37173.3990 308.1849 -266.1112 -269.1084 349437.7496 -0.9741 0.0521 PRESSURE: 47939500 178.576 -178.424 141.58 -178.424 478.689 190.104 141.58 190.104 621.013 GPRESSURE: 47939500 150.065 -103.532 210.589 -142.474 631.269 309.563 -18.5428 146.696 561.894 PRESSAVG: 47939500 -40.4669 3.90787 27.6696 3.90787 28.4089 -31.6394 27.6696 -31.6394 5.7506 GPRESSAVG: 47939500 -40.2496 3.06328 26.15 3.69897 29.0239 -31.662 26.473 -32.9478 4.34891 TIMING: 47939500 CPU: 89671.4, 0.00969544/step Wall: 89671.4, 0.00969544/step, 5.5493 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47939500 1870.7484 10503.1852 6862.1054 94.2214 -81801.9066 1026.8054 0.0000 0.0000 24229.4157 -37215.4251 307.9106 -61444.8408 -37044.0638 310.5530 426.0924 447.7427 349747.4291 -2.1025 -2.2923 PRESSURE: 47940000 -571.648 -129.478 -291.534 -129.478 46.2199 57.7995 -291.534 57.7995 162.846 GPRESSURE: 47940000 -520.571 -43.4533 -198.888 -23.0846 92.2454 -41.145 -181.85 108.367 97.8343 PRESSAVG: 47940000 -75.5665 -38.3407 -23.1509 -38.3407 58.4247 23.617 -23.1509 23.617 6.41092 GPRESSAVG: 47940000 -75.0107 -41.0571 -21.5996 -36.9243 59.9896 25.2794 -21.9052 22.5455 5.22784 TIMING: 47940000 CPU: 89676.2, 0.00970907/step Wall: 89676.2, 0.00970907/step, 5.55574 hours remaining, 3952.136719 MB of memory 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 1888.6213 10344.1063 6869.2094 93.7466 -81317.5673 515.7277 0.0000 0.0000 24166.5893 -37439.5668 307.1122 -61606.1561 -37263.1815 309.0884 -120.8605 -110.1636 351252.7694 -3.5769 -3.2644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47940000 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 LDB: ============= START OF LOAD BALANCING ============== 89679.4 LDB: ============== END OF LOAD BALANCING =============== 89679.4 LDB: =============== DONE WITH MIGRATION ================ 89679.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89679.8 LDB: Largest compute 2612 load 0.043264 is 13.1% of average load 0.329557 LDB: Average compute 0.012475 is 3.8% of average load 0.329557 LDB: TIME 89679.8 LOAD: AVG 0.329557 MAX 0.354711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89679.8 LOAD: AVG 0.329557 MAX 0.354711 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89679.8 LOAD: AVG 0.329557 MAX 0.346408 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89679.8 LDB: =============== DONE WITH MIGRATION ================ 89679.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47940500 107.453 -126.417 -230.97 -126.417 57.5144 178.678 -230.97 178.678 -298.098 GPRESSURE: 47940500 67.8038 -163.897 -225.803 -157.138 126.335 116.374 -92.0409 99.1241 -349.051 PRESSAVG: 47940500 -49.5791 -28.4654 36.8151 -28.4654 -2.96261 -71.9128 36.8151 -71.9128 20.2463 GPRESSAVG: 47940500 -47.8081 -29.2821 38.1873 -30.3357 -3.77684 -73.248 36.2187 -72.161 21.2928 TIMING: 47940500 CPU: 89681.1, 0.00972849/step Wall: 89681.1, 0.00972849/step, 5.56551 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47940500 1893.5892 10568.1536 6902.4122 98.9041 -81935.8669 791.0341 0.0000 0.0000 24400.7173 -37281.0563 310.0875 -61681.7737 -37114.8484 309.0914 -44.3767 -51.6372 349251.7548 -10.7652 -10.0974 PRESSURE: 47941000 563.105 -173.296 247.965 -173.296 209.514 -123.965 247.965 -123.965 34.8611 GPRESSURE: 47941000 547.401 -274.994 193.656 11.3884 268.504 -38.1809 355.353 87.6954 107.165 PRESSAVG: 47941000 -95.9046 -47.6408 2.01434 -47.6408 15.7139 20.0687 2.01434 20.0687 -0.824139 GPRESSAVG: 47941000 -94.9477 -47.8672 2.71733 -45.167 17.1187 19.1688 1.81014 19.7539 -1.06481 TIMING: 47941000 CPU: 89685.9, 0.00970197/step Wall: 89685.9, 0.00970197/step, 5.54899 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47941000 1878.5272 10412.1103 6883.8230 90.8312 -81545.4765 790.2936 0.0000 0.0000 24684.3611 -36805.5302 313.6921 -61489.8913 -36632.5040 310.5245 269.1602 307.6901 351245.5551 -27.0049 -26.2980 PRESSURE: 47941500 693.535 -334.506 190.512 -334.506 -132.374 165.336 190.512 165.336 350.647 GPRESSURE: 47941500 661.238 -299.34 201.915 -392.538 52.0226 150.139 -27.5181 188.038 206.173 PRESSAVG: 47941500 -1.30683 -56.7935 -39.4381 -56.7935 4.33246 -35.5596 -39.4381 -35.5596 11.9465 GPRESSAVG: 47941500 1.2226 -56.0592 -38.9041 -59.1825 4.28782 -33.5354 -40.8648 -37.4983 13.1818 TIMING: 47941500 CPU: 89690.8, 0.00972631/step Wall: 89690.8, 0.00972631/step, 5.56156 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47941500 1894.8839 10282.9013 6899.3373 98.3691 -81438.3445 753.7822 0.0000 0.0000 24592.8482 -36916.2226 312.5291 -61509.0708 -36737.8757 311.1108 303.9360 306.4780 350486.5766 4.9907 6.2307 LDB: ============= START OF LOAD BALANCING ============== 89694.9 LDB: ============== END OF LOAD BALANCING =============== 89694.9 LDB: =============== DONE WITH MIGRATION ================ 89694.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89695.3 LDB: Largest compute 100 load 0.045709 is 13.8% of average load 0.330864 LDB: Average compute 0.012477 is 3.8% of average load 0.330864 LDB: TIME 89695.3 LOAD: AVG 0.330864 MAX 0.356241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89695.3 LOAD: AVG 0.330864 MAX 0.356241 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89695.3 LOAD: AVG 0.330864 MAX 0.350484 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89695.3 LDB: =============== DONE WITH MIGRATION ================ 89695.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47942000 127.585 -38.9559 -152.309 -38.9559 63.0857 383.596 -152.309 383.596 -402.095 GPRESSURE: 47942000 11.6919 -40.6556 -172.071 -211.464 20.0255 487.107 -280.935 362.069 -239.766 PRESSAVG: 47942000 -27.9491 -20.6667 -25.2243 -20.6667 15.058 -6.6399 -25.2243 -6.6399 -35.1641 GPRESSAVG: 47942000 -29.221 -18.8175 -25.8193 -20.4247 12.6349 -7.8436 -24.8114 -4.32899 -34.0402 TIMING: 47942000 CPU: 89695.7, 0.00980445/step Wall: 89695.7, 0.00980445/step, 5.60488 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47942000 1976.7994 10504.5466 6894.8713 94.0857 -81148.3865 429.2652 0.0000 0.0000 24344.6005 -36904.2178 309.3744 -61248.8183 -36728.9469 311.7899 -70.4748 -69.3494 349726.5116 -16.0184 -16.8754 PRESSURE: 47942500 -29.9045 15.4429 -3.41097 15.4429 -87.0406 -71.3503 -3.41097 -71.3503 141.644 GPRESSURE: 47942500 -165.858 49.9196 23.5114 65.6065 45.2465 141.65 -84.7476 -110.879 150.633 PRESSAVG: 47942500 -31.4185 2.09454 39.4852 2.09454 93.2422 -45.0932 39.4852 -45.0932 19.5197 GPRESSAVG: 47942500 -30.6053 -1.46959 39.633 2.78037 93.4436 -44.9514 39.0119 -47.4444 18.6421 TIMING: 47942500 CPU: 89700.6, 0.00971885/step Wall: 89700.6, 0.00971885/step, 5.55459 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47942500 1828.3855 10363.9209 6881.1850 90.3468 -81091.2635 475.6549 0.0000 0.0000 24573.1069 -36878.6635 312.2782 -61451.7704 -36685.7440 312.0432 8.2328 10.0071 349007.3296 27.1144 27.1601 PRESSURE: 47943000 -59.72 -146.157 -22.7137 -146.157 490.623 75.3297 -22.7137 75.3297 -442.736 GPRESSURE: 47943000 -86.0513 -127.841 42.2891 -217.509 527.303 11.1134 -16.7076 178.667 -429.767 PRESSAVG: 47943000 17.5348 48.3505 24.1461 48.3505 17.1592 -6.0286 24.1461 -6.0286 32.8607 GPRESSAVG: 47943000 16.5899 47.4858 22.9539 47.2316 17.279 -6.08149 23.4803 -4.68599 34.5873 TIMING: 47943000 CPU: 89705.4, 0.00968273/step Wall: 89705.4, 0.00968273/step, 5.53261 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47943000 1885.7844 10370.8384 6900.3697 87.2303 -81643.2249 574.5883 0.0000 0.0000 24476.5539 -37347.8599 311.0512 -61824.4137 -37165.9046 310.2310 -3.9444 3.8282 348765.0486 22.5182 22.8187 LDB: ============= START OF LOAD BALANCING ============== 89710.5 LDB: ============== END OF LOAD BALANCING =============== 89710.5 LDB: =============== DONE WITH MIGRATION ================ 89710.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89710.9 LDB: Largest compute 100 load 0.045395 is 13.7% of average load 0.330839 LDB: Average compute 0.012454 is 3.8% of average load 0.330839 LDB: TIME 89710.9 LOAD: AVG 0.330839 MAX 0.354156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89710.9 LOAD: AVG 0.330839 MAX 0.354156 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89710.9 LOAD: AVG 0.330839 MAX 0.350018 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89710.9 LDB: =============== DONE WITH MIGRATION ================ 89710.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47943500 -733.204 98.2103 -324.607 98.2103 -421.527 38.7938 -324.607 38.7938 -497.683 GPRESSURE: 47943500 -770.585 88.664 -184.586 173.688 -448.675 95.2486 -135.297 14.549 -335.924 PRESSAVG: 47943500 19.4941 -29.6608 -36.531 -29.6608 -4.39315 33.0254 -36.531 33.0254 17.6145 GPRESSAVG: 47943500 20.1052 -30.7012 -36.5678 -30.5307 -5.69065 31.425 -37.1695 31.6016 18.4291 TIMING: 47943500 CPU: 89710.3, 0.00969099/step Wall: 89710.3, 0.00969099/step, 5.53598 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47943500 1899.6604 10499.7249 6897.1752 87.4617 -81519.1382 632.0030 0.0000 0.0000 24362.9305 -37140.1825 309.6073 -61503.1130 -36955.7421 310.5998 -550.8045 -518.3948 351522.7706 10.9052 10.9479 PRESSURE: 47944000 495.271 -215.2 269.85 -215.2 -116.882 -138.963 269.85 -138.963 -460.055 GPRESSURE: 47944000 338.871 -109.843 329.708 -110.394 10.8958 -139.395 191.859 -100.841 -347.726 PRESSAVG: 47944000 -42.796 -27.2128 -57.7606 -27.2128 14.9683 -18.3036 -57.7606 -18.3036 3.5783 GPRESSAVG: 47944000 -42.4492 -27.2667 -60.0565 -28.2777 14.9294 -18.6682 -58.185 -18.5299 4.05797 TIMING: 47944000 CPU: 89715.1, 0.00965336/step Wall: 89715.1, 0.00965337/step, 5.51315 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47944000 1852.0256 10355.0492 6879.2912 92.9619 -81535.9775 620.8096 0.0000 0.0000 24495.3494 -37240.4907 311.2901 -61735.8401 -37060.2255 309.6913 -27.2219 0.6804 348630.4311 -8.0832 -7.8206 PRESSURE: 47944500 -437.132 109.537 483.106 109.537 -64.1813 124.91 483.106 124.91 226.743 GPRESSURE: 47944500 -428.244 172.066 384.148 53.8007 -170.494 -45.3828 654.658 22.7823 286.086 PRESSAVG: 47944500 42.2508 24.1587 18.1497 24.1587 -2.7703 -7.46022 18.1497 -7.46022 -16.2383 GPRESSAVG: 47944500 41.939 25.4146 17.0933 23.758 -1.89485 -8.25409 18.5759 -7.01775 -16.9209 TIMING: 47944500 CPU: 89719.9, 0.00966021/step Wall: 89719.9, 0.00966021/step, 5.51571 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47944500 1852.8950 10459.2198 6878.6601 91.5261 -81516.9222 667.4893 0.0000 0.0000 24411.2058 -37155.9262 310.2208 -61567.1320 -36967.5696 309.9092 -91.5232 -104.2176 348876.4507 7.7474 7.7078 LDB: ============= START OF LOAD BALANCING ============== 89726 LDB: ============== END OF LOAD BALANCING =============== 89726 LDB: =============== DONE WITH MIGRATION ================ 89726 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89726.4 LDB: Largest compute 100 load 0.042606 is 12.8% of average load 0.331906 LDB: Average compute 0.012527 is 3.8% of average load 0.331906 LDB: TIME 89726.4 LOAD: AVG 0.331906 MAX 0.357205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89726.4 LOAD: AVG 0.331906 MAX 0.357205 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89726.4 LOAD: AVG 0.331906 MAX 0.350606 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89726.4 LDB: =============== DONE WITH MIGRATION ================ 89726.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47945000 40.6891 -83.8981 405.181 -83.8981 -38.7896 261.497 405.181 261.497 94.4609 GPRESSURE: 47945000 102.157 -152.993 392.742 70.771 2.69351 114.068 223.375 203.853 -60.7013 PRESSAVG: 47945000 27.8929 71.378 4.27096 71.378 30.5943 32.1555 4.27096 32.1555 10.0677 GPRESSAVG: 47945000 25.399 72.7123 2.17534 71.3686 31.4124 33.9904 3.54098 32.4213 10.4347 TIMING: 47945000 CPU: 89724.8, 0.00972165/step Wall: 89724.8, 0.00972165/step, 5.54944 hours remaining, 3952.136719 MB of memory 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 1893.9671 10524.1500 6908.0133 96.0747 -81364.1227 588.1480 0.0000 0.0000 24468.1580 -36885.6116 310.9445 -61353.7696 -36711.7502 310.7405 32.1201 14.7165 349851.8828 22.8516 22.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47945000 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: 47945500 -132.47 -187.774 98.6731 -187.774 386.356 -266.747 98.6731 -266.747 209.708 GPRESSURE: 47945500 -83.4334 -50.6789 245.753 -185.602 354.916 -191.476 114.109 -171.843 237.349 PRESSAVG: 47945500 -24.8245 -11.0442 39.4687 -11.0442 39.9884 -64.2232 39.4687 -64.2232 -22.506 GPRESSAVG: 47945500 -23.9616 -11.1974 40.7199 -10.8795 39.9931 -63.1384 38.709 -65.6417 -21.2667 TIMING: 47945500 CPU: 89729.6, 0.00968156/step Wall: 89729.6, 0.00968156/step, 5.52521 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47945500 1865.6342 10359.6358 6936.3519 98.7727 -81546.6855 710.8624 0.0000 0.0000 24328.8023 -37246.6262 309.1736 -61575.4285 -37065.6702 310.9187 154.5313 169.6107 350723.1888 -2.4474 -1.7451 PRESSURE: 47946000 -144.74 -20.4856 29.1459 -20.4856 -181.042 -238.558 29.1459 -238.558 -109.078 GPRESSURE: 47946000 -172.568 -313.056 57.8199 -9.57567 -128.115 -168.718 -30.9915 -92.8851 -112.552 PRESSAVG: 47946000 -14.7613 -9.62712 71.2846 -9.62712 -22.1554 -34.1206 71.2846 -34.1206 -31.8248 GPRESSAVG: 47946000 -14.005 -9.13857 71.021 -9.76701 -21.8629 -35.6398 70.5367 -33.2263 -33.3352 TIMING: 47946000 CPU: 89734.5, 0.00967687/step Wall: 89734.5, 0.00967688/step, 5.5212 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47946000 1906.1718 10520.8897 6907.2296 94.3349 -81635.4881 571.5816 0.0000 0.0000 24467.2106 -37168.0697 310.9325 -61635.2803 -36988.9467 309.1949 -144.9534 -137.7448 351181.5818 -22.9138 -23.0677 PRESSURE: 47946500 -16.1983 -514.278 93.2796 -514.278 -489.981 166.759 93.2796 166.759 -685.763 GPRESSURE: 47946500 -86.6382 -462.805 96.5031 -366.072 -480.661 109.796 95.7557 285.438 -559.708 PRESSAVG: 47946500 -1.87564 -62.275 35.4755 -62.275 -14.7663 -36.8782 35.4755 -36.8782 16.9921 GPRESSAVG: 47946500 -0.553841 -60.7674 37.6365 -62.1279 -15.4147 -34.3566 36.2642 -37.0383 17.2028 TIMING: 47946500 CPU: 89739.3, 0.00973676/step Wall: 89739.3, 0.00973676/step, 5.55401 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47946500 1943.7536 10386.4322 6855.5500 90.0779 -81262.5104 424.4101 0.0000 0.0000 24265.1731 -37297.1136 308.3650 -61562.2866 -37122.6405 310.0560 -397.3141 -375.6691 349987.9674 0.1167 0.4114 LDB: ============= START OF LOAD BALANCING ============== 89741.5 LDB: ============== END OF LOAD BALANCING =============== 89741.5 LDB: =============== DONE WITH MIGRATION ================ 89741.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89741.9 LDB: Largest compute 2522 load 0.045093 is 13.6% of average load 0.331927 LDB: Average compute 0.012490 is 3.8% of average load 0.331927 LDB: TIME 89741.9 LOAD: AVG 0.331927 MAX 0.356891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89741.9 LOAD: AVG 0.331927 MAX 0.356891 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89741.9 LOAD: AVG 0.331927 MAX 0.351043 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89741.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89741.9 PRESSURE: 47947000 22.1467 348.688 -58.3128 348.688 -23.8206 146.69 -58.3128 146.69 0.476034 GPRESSURE: 47947000 165.389 339.973 -122.018 292.206 -9.54927 85.1537 -181.341 349.353 -46.967 PRESSAVG: 47947000 -1.25119 -70.5615 38.7471 -70.5615 -7.87774 -9.69078 38.7471 -9.69078 -11.6525 GPRESSAVG: 47947000 -1.28763 -72.6907 38.526 -71.4121 -7.44582 -11.0569 37.0109 -8.37383 -11.4871 TIMING: 47947000 CPU: 89744.2, 0.00979593/step Wall: 89744.2, 0.00979593/step, 5.5864 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47947000 1908.9206 10416.8802 6897.7346 97.4445 -81603.2258 724.5674 0.0000 0.0000 24478.5880 -37079.0905 311.0771 -61557.6785 -36899.5404 310.4834 -0.3993 36.2908 350778.3470 -6.9271 -6.7402 PRESSURE: 47947500 -624.162 -148.36 163.653 -148.36 -415.224 -401.699 163.653 -401.699 -333.402 GPRESSURE: 47947500 -581.354 -141.342 278.268 -182.574 -443.711 -256.12 180.925 -324.612 -272.749 PRESSAVG: 47947500 39.949 34.5767 11.4532 34.5767 -30.0667 22.5217 11.4532 22.5217 22.9906 GPRESSAVG: 47947500 39.569 35.0315 12.03 32.4241 -31.9792 23.1767 11.3894 21.775 25.8628 TIMING: 47947500 CPU: 89749.1, 0.00969442/step Wall: 89749.1, 0.00969442/step, 5.52716 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47947500 1910.9583 10379.7655 6861.3217 86.9465 -81184.8461 418.9219 0.0000 0.0000 24261.5166 -37265.4157 308.3185 -61526.9323 -37085.5346 310.3166 -457.5960 -432.6044 349658.1284 10.9576 11.1509 PRESSURE: 47948000 167.672 78.7429 9.33164 78.7429 -72.1733 114.868 9.33164 114.868 161.289 GPRESSURE: 47948000 233.482 157.375 -61.9518 88.6926 -87.5826 270.054 39.4581 93.9219 121.241 PRESSAVG: 47948000 6.84014 -4.00842 67.5926 -4.00842 -13.344 -40.9103 67.5926 -40.9103 -0.817073 GPRESSAVG: 47948000 5.59004 -6.40517 67.9051 -2.18199 -14.1408 -40.0046 67.1282 -44.348 -1.6813 TIMING: 47948000 CPU: 89754, 0.00977583/step Wall: 89754, 0.00977583/step, 5.57222 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47948000 1916.9687 10432.8745 6889.4455 85.4199 -81417.8190 616.0482 0.0000 0.0000 24332.4624 -37144.5998 309.2201 -61477.0623 -36974.4220 310.3248 85.5959 89.0466 350507.4592 -2.4403 -3.4107 LDB: ============= START OF LOAD BALANCING ============== 89757.1 LDB: ============== END OF LOAD BALANCING =============== 89757.1 LDB: =============== DONE WITH MIGRATION ================ 89757.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89757.5 LDB: Largest compute 2612 load 0.042999 is 12.9% of average load 0.332351 LDB: Average compute 0.012510 is 3.8% of average load 0.332351 LDB: TIME 89757.5 LOAD: AVG 0.332351 MAX 0.365501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89757.5 LOAD: AVG 0.332351 MAX 0.365501 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89757.5 LOAD: AVG 0.332351 MAX 0.351726 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89757.5 LDB: =============== DONE WITH MIGRATION ================ 89757.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47948500 15.3426 -110.632 -148.319 -110.632 271.835 168.543 -148.319 168.543 -11.2736 GPRESSURE: 47948500 -39.7851 -47.2853 -300.357 -34.7479 224.94 30.9897 -42.4872 14.9684 69.628 PRESSAVG: 47948500 51.0051 -46.4658 16.8704 -46.4658 -31.3082 32.3633 16.8704 32.3633 -14.3909 GPRESSAVG: 47948500 51.2904 -45.7033 15.2164 -48.1492 -31.5852 30.1702 15.6138 32.6348 -15.2709 TIMING: 47948500 CPU: 89758.8, 0.00978238/step Wall: 89758.8, 0.00978238/step, 5.5746 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47948500 1887.9297 10405.2772 6845.7611 87.3193 -81401.1528 664.7504 0.0000 0.0000 24408.3550 -37101.7601 310.1846 -61510.1151 -36918.8601 310.3293 91.9681 84.9277 349885.2427 1.7686 1.4781 PRESSURE: 47949000 254.518 98.489 55.1043 98.489 -4.7203 60.2582 55.1043 60.2582 734.989 GPRESSURE: 47949000 305.913 -111.662 63.9865 281.042 121.214 41.4174 52.0251 144.486 563.671 PRESSAVG: 47949000 17.7903 -53.4166 17.1348 -53.4166 40.6446 45.4405 17.1348 45.4405 24.7279 GPRESSAVG: 47949000 16.0863 -54.749 17.8476 -51.2906 40.6643 43.9207 16.2392 47.2581 24.8313 TIMING: 47949000 CPU: 89763.7, 0.00972996/step Wall: 89763.7, 0.00972996/step, 5.54338 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47949000 1898.8013 10434.8378 6827.8503 90.8881 -81722.1949 869.0372 0.0000 0.0000 24450.6136 -37150.1667 310.7216 -61600.7803 -36970.0540 310.2132 328.2623 330.2657 349807.1360 27.7210 27.1940 PRESSURE: 47949500 -85.3561 -98.7455 182.715 -98.7455 112.03 -341.053 182.715 -341.053 -275.681 GPRESSURE: 47949500 -58.5014 -213.577 236.858 -119.287 101.994 -228.8 306.951 -197.537 -248.033 PRESSAVG: 47949500 -15.7622 -60.5184 36.4057 -60.5184 24.0725 -1.88839 36.4057 -1.88839 -11.9702 GPRESSAVG: 47949500 -15.9327 -62.349 37.7042 -60.4399 23.7326 -0.810732 36.2134 -4.46549 -13.9035 TIMING: 47949500 CPU: 89768.6, 0.00968227/step Wall: 89768.6, 0.00968227/step, 5.51486 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47949500 1895.8390 10439.7134 6877.1887 83.0157 -81699.6457 753.4210 0.0000 0.0000 24390.5070 -37259.9609 309.9577 -61650.4679 -37097.2623 309.9381 -83.0024 -68.1801 350656.8520 -1.2200 -2.0345 LDB: ============= START OF LOAD BALANCING ============== 89772.7 LDB: ============== END OF LOAD BALANCING =============== 89772.7 LDB: =============== DONE WITH MIGRATION ================ 89772.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89773.1 LDB: Largest compute 2523 load 0.043337 is 13.1% of average load 0.330412 LDB: Average compute 0.012493 is 3.8% of average load 0.330412 LDB: TIME 89773.1 LOAD: AVG 0.330412 MAX 0.354837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89773.1 LOAD: AVG 0.330412 MAX 0.354837 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89773.1 LOAD: AVG 0.330412 MAX 0.349976 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89773.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89773.1 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 -172.138 -228.778 60.4109 -228.778 141.845 273.24 60.4109 273.24 335.533 GPRESSURE: 47950000 -134.478 -202.512 5.6832 -278.579 122.322 205.475 92.6552 258.788 333.86 PRESSAVG: 47950000 32.2461 15.8067 -35.2329 15.8067 -9.24285 3.01331 -35.2329 3.01331 7.32998 GPRESSAVG: 47950000 31.1558 16.2247 -36.8276 15.0197 -9.82737 1.65417 -35.4867 4.07015 5.54159 TIMING: 47950000 CPU: 89773.4, 0.00974133/step Wall: 89773.4, 0.00974133/step, 5.54715 hours remaining, 3952.136719 MB of memory 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 1928.8421 10442.5979 6793.6069 82.8079 -81569.9656 753.0861 0.0000 0.0000 24317.6927 -37251.3320 309.0324 -61569.0247 -37076.4664 309.7028 101.7464 107.2347 350542.7806 10.1111 8.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47950000 PRESSURE: 47950500 150.303 -79.3328 -34.1668 -79.3328 452.706 -187.586 -34.1668 -187.586 -10.6681 GPRESSURE: 47950500 184.241 -29.3819 -36.5082 -222.986 443.899 -354.979 146.935 -156.613 22.4941 PRESSAVG: 47950500 31.3137 -51.3753 27.2814 -51.3753 -38.2488 -50.3001 27.2814 -50.3001 34.7846 GPRESSAVG: 47950500 29.979 -48.9844 26.9552 -52.5885 -38.2951 -50.4596 27.6632 -51.2716 35.8559 TIMING: 47950500 CPU: 89778.2, 0.00962815/step Wall: 89778.2, 0.00962815/step, 5.48136 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47950500 1920.2895 10417.4231 6867.0484 89.0844 -81516.4283 609.7887 0.0000 0.0000 24477.8407 -37134.9534 311.0676 -61612.7941 -36953.9840 310.5885 197.4470 216.8783 349362.1266 9.2832 9.1799 PRESSURE: 47951000 716.879 28.1369 289.276 28.1369 797.071 216.305 289.276 216.305 32.0323 GPRESSURE: 47951000 854.779 112.989 219.554 249.283 755.113 238.936 12.7301 215.195 -35.7987 PRESSAVG: 47951000 46.8493 19.4796 -9.9863 19.4796 -1.71543 -48.2242 -9.9863 -48.2242 2.6441 GPRESSAVG: 47951000 47.1077 16.231 -11.2322 20.8145 -0.927821 -46.1925 -9.43297 -47.3592 2.6707 TIMING: 47951000 CPU: 89783.1, 0.00971451/step Wall: 89783.1, 0.00971451/step, 5.52918 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47951000 1922.9346 10396.6040 6889.4060 95.3447 -81436.8041 704.7855 0.0000 0.0000 24319.1368 -37108.5926 309.0508 -61427.7294 -36936.3795 309.9217 515.3275 524.6977 349801.4497 15.9260 16.2835 LDB: ============= START OF LOAD BALANCING ============== 89788.2 LDB: ============== END OF LOAD BALANCING =============== 89788.2 LDB: =============== DONE WITH MIGRATION ================ 89788.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89788.6 LDB: Largest compute 2523 load 0.044709 is 13.6% of average load 0.329812 LDB: Average compute 0.012451 is 3.8% of average load 0.329812 LDB: TIME 89788.6 LOAD: AVG 0.329812 MAX 0.360972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89788.6 LOAD: AVG 0.329812 MAX 0.360972 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89788.6 LOAD: AVG 0.329812 MAX 0.348997 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89788.6 LDB: =============== DONE WITH MIGRATION ================ 89788.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47951500 276.544 63.1264 -46.2852 63.1264 823.737 8.62263 -46.2852 8.62263 439.235 GPRESSURE: 47951500 309.957 -118.606 -107.021 155.661 850.634 161.335 -60.9103 31.426 427.511 PRESSAVG: 47951500 44.5558 -26.9613 21.7953 -26.9613 -19.8493 38.2548 21.7953 38.2548 -4.2803 GPRESSAVG: 47951500 44.4888 -26.946 22.589 -26.1412 -20.119 35.7265 19.8535 38.6625 -3.64141 TIMING: 47951500 CPU: 89788, 0.00975656/step Wall: 89788, 0.00975656/step, 5.55175 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47951500 1946.8196 10415.9376 6916.2448 84.0449 -81568.1722 915.6300 0.0000 0.0000 24416.2479 -36873.2475 310.2849 -61289.4954 -36693.4687 310.5194 513.1722 529.3674 349856.9457 6.8087 6.9095 PRESSURE: 47952000 -496.055 71.1024 -329.755 71.1024 75.7845 -182.587 -329.755 -182.587 -151.252 GPRESSURE: 47952000 -297.66 -11.0607 -305.402 90.8121 -19.2703 -87.4157 -125.904 -244.83 -199.8 PRESSAVG: 47952000 -4.05303 -39.1772 -8.74084 -39.1772 11.6699 -36.9979 -8.74084 -36.9979 26.0957 GPRESSAVG: 47952000 -6.21541 -40.1655 -11.5963 -38.7171 12.21 -36.7927 -7.30216 -37.0018 24.6043 TIMING: 47952000 CPU: 89792.8, 0.00971009/step Wall: 89792.8, 0.00971009/step, 5.52396 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47952000 1868.6708 10496.5500 6883.0318 101.5461 -81004.1119 303.8207 0.0000 0.0000 24116.0837 -37234.4089 306.4703 -61350.4926 -37065.1035 310.3698 -190.5075 -172.2433 352150.2045 11.2375 10.1996 PRESSURE: 47952500 -196.371 -30.0319 77.1852 -30.0319 -206.024 -623.351 77.1852 -623.351 239.028 GPRESSURE: 47952500 -129.72 89.6202 -28.0675 -9.4112 -267.865 -624.128 85.0583 -533.462 205.952 PRESSAVG: 47952500 -4.78994 34.8014 -29.839 34.8014 -33.3492 -4.10761 -29.839 -4.10761 1.08807 GPRESSAVG: 47952500 -5.07511 36.6017 -29.4026 35.3668 -34.2165 -4.4932 -32.0393 -3.35973 2.04525 TIMING: 47952500 CPU: 89797.7, 0.00972075/step Wall: 89797.7, 0.00972075/step, 5.52868 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47952500 1833.4634 10314.5840 6904.8748 90.1435 -81219.6950 404.7036 0.0000 0.0000 24323.6101 -37348.3156 309.1076 -61671.9257 -37186.1663 308.6379 -54.4558 -63.8776 349972.5543 -12.3504 -12.4155 LDB: ============= START OF LOAD BALANCING ============== 89803.8 LDB: ============== END OF LOAD BALANCING =============== 89803.8 LDB: =============== DONE WITH MIGRATION ================ 89803.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89804.1 LDB: Largest compute 100 load 0.043614 is 13.2% of average load 0.329546 LDB: Average compute 0.012443 is 3.8% of average load 0.329546 LDB: TIME 89804.1 LOAD: AVG 0.329546 MAX 0.358024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89804.1 LOAD: AVG 0.329546 MAX 0.358024 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89804.2 LOAD: AVG 0.329546 MAX 0.348675 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89804.2 LDB: =============== DONE WITH MIGRATION ================ 89804.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47953000 -48.1974 -240.379 -210.429 -240.379 -574.146 314.771 -210.429 314.771 -361.927 GPRESSURE: 47953000 -29.4439 -198.44 -240.285 -378.782 -515.875 314.405 -173.971 203.687 -375.625 PRESSAVG: 47953000 -24.5534 -23.9297 -26.7094 -23.9297 34.5304 19.5505 -26.7094 19.5505 -1.21416 GPRESSAVG: 47953000 -24.4613 -24.6446 -27.1868 -26.5982 34.7688 17.6642 -28.9445 20.2838 -1.21737 TIMING: 47953000 CPU: 89802.6, 0.00973226/step Wall: 89802.6, 0.00973226/step, 5.53387 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47953000 1888.9101 10435.0074 6884.0286 105.4452 -81487.8881 482.5628 0.0000 0.0000 24544.5986 -37147.3354 311.9160 -61691.9340 -36959.2594 309.3253 -328.0902 -306.9815 349856.1955 2.9209 3.0300 PRESSURE: 47953500 -76.677 -164.012 130.816 -164.012 82.1866 198.153 130.816 198.153 -76.5371 GPRESSURE: 47953500 16.3334 -151.519 -57.1766 -57.8246 -49.4832 101.764 98.2314 -1.65179 -12.376 PRESSAVG: 47953500 -2.78039 -27.7472 -24.6238 -27.7472 21.6102 36.6723 -24.6238 36.6723 11.9933 GPRESSAVG: 47953500 -3.21318 -27.4032 -22.8306 -32.0818 23.6661 35.2465 -24.3529 35.1575 11.1718 TIMING: 47953500 CPU: 89807.4, 0.0096379/step Wall: 89807.4, 0.0096379/step, 5.47888 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47953500 1826.5022 10455.7792 6898.4220 97.8370 -81031.1353 376.2813 0.0000 0.0000 24226.6448 -37149.6688 307.8754 -61376.3136 -36960.6640 310.0407 -23.6758 -15.1752 351015.0571 10.2744 10.5416 PRESSURE: 47954000 -237.14 -194.561 -116.318 -194.561 312.381 104.607 -116.318 104.607 -47.7587 GPRESSURE: 47954000 -140.155 -279.61 -299.326 -97.8494 184.383 142.707 -252.691 162.584 -10.316 PRESSAVG: 47954000 -62.5908 -13.4929 21.5153 -13.4929 13.0926 79.4436 21.5153 79.4436 22.8103 GPRESSAVG: 47954000 -65.3524 -13.4089 20.942 -12.5372 13.1715 79.55 21.8402 79.8112 22.5945 TIMING: 47954000 CPU: 89812.2, 0.00973317/step Wall: 89812.2, 0.00973317/step, 5.53168 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47954000 1843.6240 10317.3101 6894.4636 94.9676 -81638.6529 542.2937 0.0000 0.0000 24717.0529 -37228.9409 314.1075 -61945.9939 -37045.2323 309.3466 9.1608 11.3038 350082.9877 -8.8960 -9.8621 PRESSURE: 47954500 329.463 28.4736 62.2828 28.4736 -318.564 294.934 62.2828 294.934 -381.144 GPRESSURE: 47954500 331.507 220.075 73.7272 0.313862 -263.537 280.16 -100.053 82.6482 -410.35 PRESSAVG: 47954500 -20.91 -37.8401 -4.11373 -37.8401 60.1582 61.7005 -4.11373 61.7005 -26.6519 GPRESSAVG: 47954500 -20.5611 -36.6366 -5.53374 -37.4771 62.3454 63.1463 -4.57934 62.0733 -26.2907 TIMING: 47954500 CPU: 89817.1, 0.00971568/step Wall: 89817.1, 0.00971568/step, 5.5204 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47954500 1915.7745 10597.2307 6876.3823 99.8634 -81520.7655 594.8691 0.0000 0.0000 24434.6180 -37002.0275 310.5183 -61436.6455 -36823.2406 310.6706 -123.4152 -114.1269 349688.8580 4.1988 5.1645 LDB: ============= START OF LOAD BALANCING ============== 89819.3 LDB: ============== END OF LOAD BALANCING =============== 89819.3 LDB: =============== DONE WITH MIGRATION ================ 89819.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89819.7 LDB: Largest compute 2528 load 0.041928 is 12.6% of average load 0.332011 LDB: Average compute 0.012520 is 3.8% of average load 0.332011 LDB: TIME 89819.7 LOAD: AVG 0.332011 MAX 0.359507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89819.7 LOAD: AVG 0.332011 MAX 0.359507 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89819.7 LOAD: AVG 0.332011 MAX 0.351438 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89819.7 LDB: =============== DONE WITH MIGRATION ================ 89819.7 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 PRESSURE: 47955000 -570.849 -24.8771 113.933 -24.8771 444.986 186.629 113.933 186.629 274.764 GPRESSURE: 47955000 -407.396 -29.6084 186.858 -37.8802 346.14 65.6084 123.592 35.5796 292.908 PRESSAVG: 47955000 -7.83553 58.9614 23.9452 58.9614 1.33561 34.9705 23.9452 34.9705 0.991805 GPRESSAVG: 47955000 -5.36787 57.9602 24.0051 57.929 0.813657 35.4334 23.7994 35.5676 1.892 TIMING: 47955000 CPU: 89822, 0.00987799/step Wall: 89822, 0.00987799/step, 5.61125 hours remaining, 3952.136719 MB of memory 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 1905.4205 10312.3173 6892.4626 104.0108 -81401.9951 680.7932 0.0000 0.0000 24471.4273 -37035.5634 310.9861 -61506.9906 -36856.8194 310.2825 49.6336 77.2175 350106.4962 -1.8360 -0.8874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47955000 WRITING VELOCITIES TO RESTART FILE AT STEP 47955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47955500 225.608 -28.2486 70.6781 -28.2486 -489.656 -14.9298 70.6781 -14.9298 219.016 GPRESSURE: 47955500 259.97 121.444 76.5501 43.5235 -441.878 -56.211 -247.963 42.414 209.117 PRESSAVG: 47955500 30.8337 70.5359 18.3407 70.5359 -63.7195 46.6582 18.3407 46.6582 -39.4112 GPRESSAVG: 47955500 30.1155 71.1091 18.3694 71.4751 -63.5132 46.3454 16.6873 45.3439 -37.7773 TIMING: 47955500 CPU: 89827, 0.00985715/step Wall: 89827, 0.00985714/step, 5.59804 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47955500 1860.4456 10300.8698 6909.3419 94.1319 -81352.4634 488.8183 0.0000 0.0000 24416.7022 -37282.1537 310.2906 -61698.8558 -37097.2258 309.8573 -15.0107 9.0695 349814.4716 -24.0990 -23.7250 PRESSURE: 47956000 106.751 179.873 112.105 179.873 162.652 -84.3994 112.105 -84.3994 -13.2205 GPRESSURE: 47956000 60.4471 200.167 -3.69759 104.419 251.889 -108.738 155.582 124.274 -45.6188 PRESSAVG: 47956000 38.8217 -12.8136 30.4792 -12.8136 -60.8582 63.7013 30.4792 63.7013 12.4594 GPRESSAVG: 47956000 39.4733 -12.7284 30.1148 -13.0201 -60.4394 64.0228 33.5103 63.592 11.1188 TIMING: 47956000 CPU: 89831.8, 0.00969754/step Wall: 89831.8, 0.00969754/step, 5.50605 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47956000 1920.9341 10474.6758 6853.7708 111.1998 -81516.5815 561.9202 0.0000 0.0000 24519.0986 -37074.9822 311.5919 -61594.0808 -36903.3640 308.9353 85.3943 88.9056 349777.0481 -3.1924 -3.2824 LDB: ============= START OF LOAD BALANCING ============== 89835 LDB: ============== END OF LOAD BALANCING =============== 89835 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89835 LDB: ============= START OF LOAD BALANCING ============== 89835.4 LDB: Largest compute 2514 load 0.045153 is 13.7% of average load 0.330617 LDB: Average compute 0.012498 is 3.8% of average load 0.330617 LDB: TIME 89835.4 LOAD: AVG 0.330617 MAX 0.358491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89835.4 LOAD: AVG 0.330617 MAX 0.358491 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89835.4 LOAD: AVG 0.330617 MAX 0.349933 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89835.4 LDB: =============== DONE WITH MIGRATION ================ 89835.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47956500 -600.359 65.9999 -227.598 65.9999 -620.592 -161.635 -227.598 -161.635 -38.8115 GPRESSURE: 47956500 -422.343 134.775 -312.266 62.8578 -586.786 -180.399 -175.792 -63.1788 -193.691 PRESSAVG: 47956500 55.3594 19.6595 2.07722 19.6595 -33.9122 -19.8537 2.07722 -19.8537 1.4044 GPRESSAVG: 47956500 54.9509 20.0318 3.55439 18.5205 -33.2197 -18.5842 1.81975 -19.7378 0.0602841 TIMING: 47956500 CPU: 89836.7, 0.00976219/step Wall: 89836.7, 0.00976219/step, 5.5414 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47956500 1934.8817 10436.4545 6881.7599 85.7701 -81005.1440 305.2519 0.0000 0.0000 24333.2395 -37027.7865 309.2300 -61361.0260 -36855.5677 310.2554 -419.9207 -400.9399 352233.4451 7.6172 7.2638 PRESSURE: 47957000 133.532 281.141 -177.63 281.141 -78.3394 -192.507 -177.63 -192.507 135.52 GPRESSURE: 47957000 200.352 201.147 -171.295 391.477 93.585 -169.02 -165.907 -25.3105 35.9665 PRESSAVG: 47957000 46.1762 37.6929 3.76215 37.6929 -12.7312 46.1653 3.76215 46.1653 -6.31639 GPRESSAVG: 47957000 45.1149 36.6115 2.00558 38.1299 -12.1766 44.8443 3.99591 47.2557 -4.04164 TIMING: 47957000 CPU: 89841.5, 0.00970178/step Wall: 89841.5, 0.00970178/step, 5.50576 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47957000 1933.9048 10464.3672 6875.0192 82.5630 -81547.5909 764.1491 0.0000 0.0000 24441.9039 -36985.6837 310.6109 -61427.5876 -36809.2235 309.5224 63.5711 109.9679 351234.7947 9.0429 9.6322 PRESSURE: 47957500 -418.526 -435.871 -139.165 -435.871 -429.745 -86.2674 -139.165 -86.2674 -181.241 GPRESSURE: 47957500 -361.697 -350.294 12.5144 -479.501 -401.274 -141.516 -116.255 3.29781 -235.804 PRESSAVG: 47957500 20.3551 -4.9095 -11.7001 -4.9095 -20.7391 66.2318 -11.7001 66.2318 -22.9097 GPRESSAVG: 47957500 21.1804 -4.26906 -8.16348 -3.02893 -19.4666 68.2386 -11.5332 64.7347 -23.8844 TIMING: 47957500 CPU: 89846.4, 0.00968433/step Wall: 89846.4, 0.00968433/step, 5.49451 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47957500 1915.1224 10354.5744 6892.9473 94.8893 -81077.3309 318.8807 0.0000 0.0000 24379.7970 -37121.1198 309.8216 -61500.9168 -36940.4652 310.2986 -343.1706 -332.9252 350402.2873 -7.7646 -7.3902 LDB: ============= START OF LOAD BALANCING ============== 89850.5 LDB: ============== END OF LOAD BALANCING =============== 89850.5 LDB: =============== DONE WITH MIGRATION ================ 89850.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89850.9 LDB: Largest compute 95 load 0.046181 is 14.0% of average load 0.329960 LDB: Average compute 0.012461 is 3.8% of average load 0.329960 LDB: TIME 89850.9 LOAD: AVG 0.32996 MAX 0.365274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89850.9 LOAD: AVG 0.32996 MAX 0.365274 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89850.9 LOAD: AVG 0.32996 MAX 0.349237 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89850.9 LDB: =============== DONE WITH MIGRATION ================ 89850.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47958000 -77.8859 107.688 -146.389 107.688 363.697 139.202 -146.389 139.202 534.163 GPRESSURE: 47958000 -113.237 189.661 -170.425 -28.3839 466.072 88.323 -210.186 178.753 495.801 PRESSAVG: 47958000 5.99941 15.337 23.8408 15.337 4.19399 -28.8193 23.8408 -28.8193 31.4044 GPRESSAVG: 47958000 3.69589 13.7306 21.5699 17.4953 4.79921 -29.0629 25.0293 -25.6412 32.389 TIMING: 47958000 CPU: 89851.2, 0.00971191/step Wall: 89851.2, 0.00971191/step, 5.50881 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47958000 1926.6474 10554.2618 6933.3145 77.4610 -81526.7041 715.3487 0.0000 0.0000 24427.4103 -36892.2604 310.4267 -61319.6707 -36721.6574 311.2924 273.3246 282.8786 349284.1171 13.8659 13.6280 PRESSURE: 47958500 -323.575 163.199 63.4419 163.199 106.681 239.132 63.4419 239.132 -46.5401 GPRESSURE: 47958500 -132.565 128.312 30.6704 152.563 78.2873 160.014 -31.6858 335.912 -181.079 PRESSAVG: 47958500 14.2872 -21.0332 -0.385929 -21.0332 -22.4284 -29.5704 -0.385929 -29.5704 -16.4409 GPRESSAVG: 47958500 15.4237 -20.0215 2.1657 -21.5825 -21.6444 -29.87 -2.09269 -28.4867 -16.919 TIMING: 47958500 CPU: 89856.1, 0.00973189/step Wall: 89856.1, 0.00973189/step, 5.51879 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47958500 1928.6670 10354.1182 6868.6491 87.0875 -81251.2101 606.8601 0.0000 0.0000 24411.8639 -36993.9642 310.2291 -61405.8281 -36816.3433 310.8897 -87.8115 -78.4525 351281.9099 -8.1941 -7.7132 PRESSURE: 47959000 -247.791 -21.4086 358.084 -21.4086 -578.326 -253.436 358.084 -253.436 -371.057 GPRESSURE: 47959000 -193.957 -80.9445 405.819 -99.2252 -502.107 -258.738 203.713 -168.608 -455.968 PRESSAVG: 47959000 6.0993 53.092 -13.4772 53.092 -45.3219 19.7949 -13.4772 19.7949 15.3285 GPRESSAVG: 47959000 5.90182 50.5106 -14.4367 55.327 -44.5175 20.2232 -13.6225 19.5263 16.4686 TIMING: 47959000 CPU: 89860.9, 0.00962219/step Wall: 89860.9, 0.00962219/step, 5.45525 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47959000 1882.6728 10299.9140 6784.7792 87.4823 -81585.7507 642.9209 0.0000 0.0000 24412.3008 -37475.6807 310.2347 -61887.9815 -37303.4822 309.1070 -399.0580 -384.0109 349452.3687 -7.9647 -7.3824 LDB: ============= START OF LOAD BALANCING ============== 89866 LDB: ============== END OF LOAD BALANCING =============== 89866.1 LDB: =============== DONE WITH MIGRATION ================ 89866.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89866.4 LDB: Largest compute 100 load 0.046132 is 14.0% of average load 0.330427 LDB: Average compute 0.012442 is 3.8% of average load 0.330427 LDB: TIME 89866.4 LOAD: AVG 0.330427 MAX 0.356412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89866.5 LOAD: AVG 0.330427 MAX 0.356412 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89866.5 LOAD: AVG 0.330427 MAX 0.3496 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89866.5 LDB: =============== DONE WITH MIGRATION ================ 89866.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47959500 -72.3721 -652.416 -166.06 -652.416 -54.5469 129.785 -166.06 129.785 -127.944 GPRESSURE: 47959500 134.523 -471.282 -259.978 -553.155 -20.3247 163.845 -178.845 163.855 -203.501 PRESSAVG: 47959500 23.9532 -19.4129 20.4558 -19.4129 -14.4877 -8.05178 20.4558 -8.05178 21.2845 GPRESSAVG: 47959500 23.8499 -17.0286 18.5194 -17.7631 -14.6194 -6.77948 21.6362 -6.83731 21.8866 TIMING: 47959500 CPU: 89865.8, 0.00980097/step Wall: 89865.8, 0.00980097/step, 5.55524 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47959500 1893.7666 10418.8512 6870.1268 93.3910 -81617.7322 738.1660 0.0000 0.0000 24278.1553 -37325.2751 308.5300 -61603.4304 -37149.3098 308.4902 -84.9542 -29.7676 349918.1524 10.2500 10.3723 PRESSURE: 47960000 269.734 94.6659 38.6199 94.6659 170.109 279.9 38.6199 279.9 656.902 GPRESSURE: 47960000 215.295 4.19306 184.971 61.6895 227.581 215.501 154.24 404.221 722.822 PRESSAVG: 47960000 7.43073 -4.18944 17.0789 -4.18944 -36.8633 42.6278 17.0789 42.6278 12.8591 GPRESSAVG: 47960000 8.5539 -3.83941 19.1356 -6.09219 -36.907 42.1716 17.7282 42.5099 11.7179 TIMING: 47960000 CPU: 89870.7, 0.0097188/step Wall: 89870.7, 0.0097188/step, 5.50732 hours remaining, 3952.136719 MB of memory 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 1860.9115 10433.3458 6846.7815 87.9475 -81458.9715 632.8400 0.0000 0.0000 24435.2191 -37161.9261 310.5259 -61597.1451 -36988.4367 309.1816 365.5818 388.5662 349160.4325 -5.5245 -5.5451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47960000 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: 47960500 -72.8967 -71.634 -76.8956 -71.634 390.639 -178.579 -76.8956 -178.579 -218.897 GPRESSURE: 47960500 -144.177 107.603 -262.796 -34.8497 429.38 -76.0528 -65.5951 -173.703 -52.7292 PRESSAVG: 47960500 -12.0579 16.4644 -0.758729 16.4644 11.2811 12.4041 -0.758729 12.4041 0.314939 GPRESSAVG: 47960500 -11.099 18.0364 -3.21342 17.7996 12.0206 12.5203 0.359522 12.1078 -1.47635 TIMING: 47960500 CPU: 89875.6, 0.00979414/step Wall: 89875.6, 0.00979414/step, 5.54865 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47960500 1868.5012 10405.3673 6833.9253 93.7353 -81270.2115 548.5017 0.0000 0.0000 24393.1740 -37127.0067 309.9916 -61520.1807 -36950.0056 309.4813 32.9483 77.4914 350634.4825 -0.1540 -0.1849 LDB: ============= START OF LOAD BALANCING ============== 89881.7 LDB: ============== END OF LOAD BALANCING =============== 89881.7 LDB: =============== DONE WITH MIGRATION ================ 89881.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89882.1 LDB: Largest compute 100 load 0.045100 is 13.6% of average load 0.331915 LDB: Average compute 0.012525 is 3.8% of average load 0.331915 LDB: TIME 89882.1 LOAD: AVG 0.331915 MAX 0.357953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89882.1 LOAD: AVG 0.331915 MAX 0.357953 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89882.1 LOAD: AVG 0.331915 MAX 0.350968 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89882.1 LDB: =============== DONE WITH MIGRATION ================ 89882.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47961000 15.0438 434.007 -225.735 434.007 125.367 -212.52 -225.735 -212.52 24.1477 GPRESSURE: 47961000 79.3549 345.814 -168.92 329.815 287.398 -285.337 -269.4 -37.6771 -103.765 PRESSAVG: 47961000 9.62708 -49.6637 -74.8105 -49.6637 67.4721 -32.6771 -74.8105 -32.6771 19.3534 GPRESSAVG: 47961000 8.31599 -51.1053 -77.5563 -50.0917 65.7116 -31.9629 -74.3913 -32.8922 20.695 TIMING: 47961000 CPU: 89880.5, 0.00979213/step Wall: 89880.5, 0.00979213/step, 5.54615 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47961000 1866.0620 10572.6988 6870.2046 89.3434 -81358.1512 506.8046 0.0000 0.0000 24486.5303 -36966.5075 311.1780 -61453.0378 -36789.2999 310.1485 54.8528 87.6625 348818.9552 32.1509 31.5742 PRESSURE: 47961500 -162.219 339.666 -212.56 339.666 -556.062 -424.245 -212.56 -424.245 463.847 GPRESSURE: 47961500 -307.982 249.934 -91.42 490.447 -350.551 -366.584 -365.691 -259.621 402.849 PRESSAVG: 47961500 73.1199 25.8879 10.2215 25.8879 -19.2573 13.5293 10.2215 13.5293 4.00375 GPRESSAVG: 47961500 73.6598 26.3008 10.0751 24.366 -17.9885 15.2624 11.0654 12.0662 6.73809 TIMING: 47961500 CPU: 89885.3, 0.00973345/step Wall: 89885.3, 0.00973345/step, 5.51157 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47961500 1952.5479 10385.4982 6923.7123 90.7509 -81316.8053 571.9684 0.0000 0.0000 24232.2787 -37160.0489 307.9470 -61392.3276 -36982.2398 310.3392 -84.8112 -85.2280 348502.5459 19.2888 20.8031 PRESSURE: 47962000 -368.574 -43.3294 285.162 -43.3294 -300.866 -65.7105 285.162 -65.7105 -131.46 GPRESSURE: 47962000 -364.143 10.1222 227.28 -55.5907 -241.291 -18.5695 402.806 -84.4926 -129.925 PRESSAVG: 47962000 -45.4885 32.5351 -3.59885 32.5351 32.72 47.9812 -3.59885 47.9812 20.2417 GPRESSAVG: 47962000 -43.0461 30.6821 -4.52262 34.3082 33.6086 45.8988 -1.73633 49.2969 19.0097 TIMING: 47962000 CPU: 89890.2, 0.00971666/step Wall: 89890.2, 0.00971666/step, 5.50071 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47962000 1874.6864 10473.3413 6976.8545 84.7513 -81423.7132 600.7374 0.0000 0.0000 24398.0611 -37015.2813 310.0537 -61413.3424 -36843.5674 309.1757 -266.9665 -245.1196 351131.3043 2.4910 3.1907 PRESSURE: 47962500 -326.092 -348.624 313.607 -348.624 -220.614 -236.216 313.607 -236.216 -57.7712 GPRESSURE: 47962500 -278.319 -229.681 301.099 -373.909 -225.051 -90.1946 306.738 -235.692 17.0716 PRESSAVG: 47962500 -33.7405 -34.4849 53.0241 -34.4849 53.6625 -6.83544 53.0241 -6.83544 2.50399 GPRESSAVG: 47962500 -35.9398 -34.341 53.8261 -36.0537 53.593 -5.8274 52.4396 -6.38282 4.95768 TIMING: 47962500 CPU: 89895, 0.00967147/step Wall: 89895, 0.00967147/step, 5.47378 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47962500 1899.0560 10332.2985 6845.1680 88.2974 -81489.4054 640.7516 0.0000 0.0000 24277.7799 -37406.0540 308.5252 -61683.8340 -37235.5522 309.4697 -201.4926 -162.0995 350760.6479 7.4753 7.5370 LDB: ============= START OF LOAD BALANCING ============== 89897.2 LDB: ============== END OF LOAD BALANCING =============== 89897.2 LDB: =============== DONE WITH MIGRATION ================ 89897.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89897.6 LDB: Largest compute 2515 load 0.042357 is 12.8% of average load 0.330375 LDB: Average compute 0.012481 is 3.8% of average load 0.330375 LDB: TIME 89897.6 LOAD: AVG 0.330375 MAX 0.352024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89897.6 LOAD: AVG 0.330375 MAX 0.352024 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89897.6 LOAD: AVG 0.330375 MAX 0.349763 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89897.6 LDB: =============== DONE WITH MIGRATION ================ 89897.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47963000 -406.75 -112.272 234.013 -112.272 -489.325 524.397 234.013 524.397 -196.874 GPRESSURE: 47963000 -333.854 -37.4788 295.92 -161.958 -473.375 547.585 301.85 324.081 -241.743 PRESSAVG: 47963000 98.6073 -56.2475 19.5299 -56.2475 -72.9689 -3.69085 19.5299 -3.69085 33.8093 GPRESSAVG: 47963000 100.441 -58.3372 20.5111 -56.5873 -74.8123 -5.04184 20.6989 -3.91045 32.7444 TIMING: 47963000 CPU: 89899.9, 0.00970485/step Wall: 89899.9, 0.00970485/step, 5.49133 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47963000 1866.2653 10459.0903 6910.4974 91.2926 -81538.6767 691.3797 0.0000 0.0000 24346.9301 -37173.2213 309.4040 -61520.1513 -36998.0720 309.6330 -364.3166 -349.6573 351283.7034 19.8159 19.4578 PRESSURE: 47963500 -508.048 -298.283 39.2442 -298.283 -240.654 150.487 39.2442 150.487 -231.975 GPRESSURE: 47963500 -336.058 -106.087 137.116 -276.745 -363.482 -117.936 -73.9191 259.346 -160.139 PRESSAVG: 47963500 0.256725 -0.549432 24.4865 -0.549432 -41.3324 -32.9194 24.4865 -32.9194 28.2559 GPRESSAVG: 47963500 0.531813 -1.74139 22.2751 0.521299 -42.5299 -33.5523 25.4084 -33.7941 28.8072 TIMING: 47963500 CPU: 89904.7, 0.00970778/step Wall: 89904.7, 0.00970778/step, 5.49164 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47963500 1842.4754 10428.0242 6927.3477 104.5110 -81439.7054 527.2449 0.0000 0.0000 24485.8686 -37124.2336 311.1696 -61610.1023 -36939.5232 309.9874 -326.8923 -286.5593 351571.0924 -4.2733 -4.3970 PRESSURE: 47964000 419.492 -137.922 -172.399 -137.922 794.784 398.239 -172.399 398.239 397.368 GPRESSURE: 47964000 433.915 -170.782 -52.4 -242.157 815.225 347.147 -194.809 365.648 458.771 PRESSAVG: 47964000 -11.3033 -13.0173 -32.2405 -13.0173 -21.0806 31.0985 -32.2405 31.0985 11.0484 GPRESSAVG: 47964000 -13.4031 -11.3345 -30.9559 -12.307 -20.3151 31.1564 -32.2472 29.8782 11.2111 TIMING: 47964000 CPU: 89909.6, 0.00979951/step Wall: 89909.6, 0.00979951/step, 5.54217 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47964000 1847.6847 10371.3579 6930.6351 90.7338 -81731.7326 821.7558 0.0000 0.0000 24315.4848 -37354.0804 309.0043 -61669.5653 -37177.0576 309.8977 537.2147 569.3037 350378.9179 -7.1118 -7.5024 LDB: ============= START OF LOAD BALANCING ============== 89912.8 LDB: ============== END OF LOAD BALANCING =============== 89912.8 LDB: =============== DONE WITH MIGRATION ================ 89912.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89913.2 LDB: Largest compute 100 load 0.044022 is 13.4% of average load 0.328493 LDB: Average compute 0.012428 is 3.8% of average load 0.328493 LDB: TIME 89913.2 LOAD: AVG 0.328493 MAX 0.360629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89913.2 LOAD: AVG 0.328493 MAX 0.360629 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89913.2 LOAD: AVG 0.328493 MAX 0.347144 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89913.2 LDB: =============== DONE WITH MIGRATION ================ 89913.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47964500 117.021 99.5514 -80.3948 99.5514 -128.172 290.246 -80.3948 290.246 -384.711 GPRESSURE: 47964500 140.584 80.6723 -94.4864 91.6235 -191.979 231.632 -74.8144 223.369 -289.07 PRESSAVG: 47964500 7.56253 -9.44477 41.3362 -9.44477 -0.916938 26.6441 41.3362 26.6441 -3.8725 GPRESSAVG: 47964500 8.59051 -10.2458 41.2198 -11.5602 -1.53525 26.3072 39.3927 25.9119 -4.18857 TIMING: 47964500 CPU: 89914.5, 0.00979481/step Wall: 89914.5, 0.00979481/step, 5.53815 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47964500 1858.3271 10473.1448 6923.4103 81.5905 -81553.2482 536.5134 0.0000 0.0000 24356.4638 -37323.7981 309.5251 -61680.2620 -37146.6660 309.5052 -131.9543 -113.4881 350525.3067 0.9244 0.9556 PRESSURE: 47965000 137.527 -133.982 -92.3833 -133.982 424.307 154.294 -92.3833 154.294 -104.002 GPRESSURE: 47965000 234.978 -30.6433 -118.08 72.1677 416.955 218.028 -56.2417 209.739 -130.009 PRESSAVG: 47965000 78.0033 -73.6647 24.7797 -73.6647 -91.3127 -3.53159 24.7797 -3.53159 -0.633854 GPRESSAVG: 47965000 77.636 -73.2242 24.2562 -71.4982 -92.2244 -4.57093 24.2356 -3.09891 -0.550025 TIMING: 47965000 CPU: 89919.4, 0.00968644/step Wall: 89919.4, 0.00968644/step, 5.47553 hours remaining, 3952.136719 MB of memory 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 1859.4126 10295.6647 6970.3694 105.1670 -81786.8303 846.2721 0.0000 0.0000 24503.1193 -37206.8253 311.3888 -61709.9446 -37021.2674 309.7143 152.6106 173.9747 349117.2335 -4.6478 -5.0461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47965000 WRITING COORDINATES TO DCD FILE AT STEP 47965000 WRITING COORDINATES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47965500 -45.3443 -615.014 64.8271 -615.014 425.875 -121.427 64.8271 -121.427 -530.138 GPRESSURE: 47965500 207.122 -526.057 115.42 -515.577 243.723 -70.289 120.094 -194.435 -580.783 PRESSAVG: 47965500 41.6696 -18.2708 -31.0308 -18.2708 -28.8584 -42.5406 -31.0308 -42.5406 -6.94104 GPRESSAVG: 47965500 41.2479 -17.96 -31.0497 -17.8776 -27.4888 -40.4317 -29.5638 -41.9237 -5.37611 TIMING: 47965500 CPU: 89924.3, 0.00976373/step Wall: 89924.3, 0.00976373/step, 5.51786 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47965500 1935.3380 10261.7048 6914.9089 80.7295 -81692.8164 824.5679 0.0000 0.0000 24104.3692 -37571.1980 306.3215 -61675.5672 -37398.0906 308.0244 -49.8691 -43.3126 349272.2454 1.9567 2.7943 LDB: ============= START OF LOAD BALANCING ============== 89928.4 LDB: ============== END OF LOAD BALANCING =============== 89928.4 LDB: =============== DONE WITH MIGRATION ================ 89928.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89928.8 LDB: Largest compute 95 load 0.043402 is 13.1% of average load 0.331280 LDB: Average compute 0.012459 is 3.8% of average load 0.331280 LDB: TIME 89928.8 LOAD: AVG 0.33128 MAX 0.353712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89928.8 LOAD: AVG 0.33128 MAX 0.353712 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89928.8 LOAD: AVG 0.33128 MAX 0.3509 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89928.8 LDB: =============== DONE WITH MIGRATION ================ 89928.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47966000 94.7023 -234.364 -84.7149 -234.364 -352.322 -1.41253 -84.7149 -1.41253 57.7673 GPRESSURE: 47966000 179.633 -356.11 -136.673 -64.777 -263.698 36.91 -73.2088 -71.0663 -33.1554 PRESSAVG: 47966000 -34.5275 -72.8847 29.0021 -72.8847 5.41782 -53.9063 29.0021 -53.9063 -3.0882 GPRESSAVG: 47966000 -34.9053 -74.5306 28.6459 -71.4342 6.84059 -54.3094 29.0372 -53.8994 -2.95946 TIMING: 47966000 CPU: 89929.2, 0.00978049/step Wall: 89929.2, 0.00978049/step, 5.52598 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47966000 1889.1325 10392.3290 6892.0275 90.7100 -81985.9094 973.1239 0.0000 0.0000 24472.0904 -37276.4961 310.9945 -61748.5865 -37091.2246 308.9431 -66.6175 -39.0735 352008.4120 -10.7326 -10.3414 PRESSURE: 47966500 450.665 393.863 253.329 393.863 920.729 81.7877 253.329 81.7877 646.032 GPRESSURE: 47966500 451.603 409.539 429.187 382.514 936.944 -23.4064 202.953 -122.037 654.766 PRESSAVG: 47966500 -98.67 -27.065 33.7605 -27.065 69.3164 -7.12322 33.7605 -7.12322 8.98544 GPRESSAVG: 47966500 -99.6702 -25.2483 34.5091 -26.6436 69.0455 -8.15354 32.4634 -3.34807 10.1497 TIMING: 47966500 CPU: 89934, 0.00970272/step Wall: 89934, 0.00970272/step, 5.48069 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47966500 1835.8257 10425.0207 6847.4591 83.5819 -81844.6209 896.6267 0.0000 0.0000 24434.3868 -37321.7200 310.5154 -61756.1068 -37145.6074 309.5319 672.4752 681.1044 351731.4350 -6.7894 -6.8250 PRESSURE: 47967000 -832.509 -56.6033 128.488 -56.6033 -634.695 102.274 128.488 102.274 -149.294 GPRESSURE: 47967000 -735.726 -108.89 80.2225 -58.6335 -674.021 256.713 261.458 161.865 -185.311 PRESSAVG: 47967000 -67.9561 23.2663 28.7645 23.2663 51.9842 35.269 28.7645 35.269 35.1777 GPRESSAVG: 47967000 -68.7301 22.9489 26.8691 25.3706 52.8399 37.6686 29.7943 33.0349 35.1625 TIMING: 47967000 CPU: 89938.9, 0.00977096/step Wall: 89938.9, 0.00977096/step, 5.51788 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47967000 1899.6659 10297.7661 6927.9895 87.2047 -81786.0754 664.8889 0.0000 0.0000 24364.7707 -37543.7898 309.6307 -61908.5604 -37368.2676 309.3491 -538.8323 -531.6859 350681.2799 6.4019 6.4241 LDB: ============= START OF LOAD BALANCING ============== 89944 LDB: ============== END OF LOAD BALANCING =============== 89944 LDB: =============== DONE WITH MIGRATION ================ 89944 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89944.4 LDB: Largest compute 2522 load 0.042753 is 13.0% of average load 0.329377 LDB: Average compute 0.012453 is 3.8% of average load 0.329377 LDB: TIME 89944.4 LOAD: AVG 0.329377 MAX 0.358595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89944.4 LOAD: AVG 0.329377 MAX 0.358595 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89944.4 LOAD: AVG 0.329377 MAX 0.34864 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89944.4 LDB: =============== DONE WITH MIGRATION ================ 89944.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47967500 -538.342 -60.0053 316.375 -60.0053 -77.8724 -41.4885 316.375 -41.4886 550.905 GPRESSURE: 47967500 -394.495 -76.5315 366.359 -194.042 -43.0321 89.8162 261.73 -180.002 466.815 PRESSAVG: 47967500 -51.241 3.60142 40.6152 3.60142 -8.70021 -17.3727 40.6152 -17.3727 2.51086 GPRESSAVG: 47967500 -51.9907 2.27691 41.9611 2.24128 -7.26075 -17.3821 40.421 -17.3983 2.82282 TIMING: 47967500 CPU: 89943.7, 0.00967651/step Wall: 89943.7, 0.00967651/step, 5.4632 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47967500 1946.9980 10417.8107 6926.7755 93.9821 -81805.4565 611.1990 0.0000 0.0000 24416.1472 -37392.5441 310.2836 -61808.6913 -37208.6701 308.7955 -21.7700 9.7628 349870.2889 -19.1435 -18.8095 PRESSURE: 47968000 461.914 224.605 -246.592 224.605 459.027 70.2898 -246.592 70.2898 -43.0088 GPRESSURE: 47968000 461.623 316.703 -62.2064 131.491 487.295 51.3277 -232.937 141.503 -21.9128 PRESSAVG: 47968000 -54.7455 -19.5668 -5.55447 -19.5668 17.0646 -23.1302 -5.55447 -23.1302 3.3854 GPRESSAVG: 47968000 -55.4926 -19.0469 -4.10459 -18.053 19.6514 -21.3504 -2.34512 -24.9612 4.04411 TIMING: 47968000 CPU: 89948.6, 0.00971349/step Wall: 89948.6, 0.00971349/step, 5.48273 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47968000 1896.1950 10444.1651 6919.8603 76.4962 -81755.8257 770.2350 0.0000 0.0000 24549.9035 -37098.9706 311.9834 -61648.8741 -36915.9438 309.5162 292.6442 309.0018 349297.7428 -11.4318 -10.5990 PRESSURE: 47968500 531.895 4.12366 470.267 4.12366 -166.699 -243 470.267 -243 -70.748 GPRESSURE: 47968500 585.243 28.4085 328.926 108.405 -85.0348 -294.147 585.309 -19.2377 -83.6635 PRESSAVG: 47968500 34.7034 6.75294 -7.14916 6.75294 17.1027 -31.1502 -7.14916 -31.1502 19.6635 GPRESSAVG: 47968500 33.5945 8.17036 -8.22477 6.28469 17.6869 -31.8074 -6.75041 -32.2332 19.9173 TIMING: 47968500 CPU: 89953.5, 0.00976547/step Wall: 89953.5, 0.00976547/step, 5.51071 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47968500 1935.8968 10445.9012 6905.0511 81.7119 -81653.7439 634.3986 0.0000 0.0000 24451.1382 -37199.6461 310.7282 -61650.7843 -37013.0415 310.6884 98.1493 138.8482 350928.4352 23.8232 23.7329 LDB: ============= START OF LOAD BALANCING ============== 89959.6 LDB: ============== END OF LOAD BALANCING =============== 89959.6 LDB: =============== DONE WITH MIGRATION ================ 89959.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89960 LDB: Largest compute 98 load 0.041935 is 12.6% of average load 0.331550 LDB: Average compute 0.012508 is 3.8% of average load 0.331550 LDB: TIME 89960 LOAD: AVG 0.33155 MAX 0.359781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89960 LOAD: AVG 0.33155 MAX 0.359781 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89960 LOAD: AVG 0.33155 MAX 0.350961 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89960 LDB: =============== DONE WITH MIGRATION ================ 89960 Info: useSync: 1 useProxySync: 0 PRESSURE: 47969000 195.441 278.849 35.1089 278.849 844.813 23.5705 35.1089 23.5705 -66.9716 GPRESSURE: 47969000 119.278 202.073 219.182 211.342 847.209 -55.521 99.7487 -210.343 -0.457085 PRESSAVG: 47969000 -5.73937 -13.1947 -11.2682 -13.1947 20.5855 -11.1892 -11.2682 -11.1892 -13.7226 GPRESSAVG: 47969000 -5.44404 -13.1408 -11.5737 -10.3495 19.6681 -10.1105 -10.9023 -12.3283 -11.0454 TIMING: 47969000 CPU: 89958.4, 0.00983114/step Wall: 89958.4, 0.00983114/step, 5.5464 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47969000 1910.9880 10487.2833 6911.6180 99.9124 -81572.1012 557.3692 0.0000 0.0000 24638.5609 -36966.3694 313.1100 -61604.9303 -36782.7335 310.4059 324.4274 322.0100 349849.3329 0.3745 1.0596 PRESSURE: 47969500 -171.505 121.128 -104.399 121.128 -6.63621 -162.583 -104.399 -162.583 117.671 GPRESSURE: 47969500 -259.983 175.352 0.374463 25.0622 58.2679 -167.816 -24.193 -217.592 188.459 PRESSAVG: 47969500 33.4201 19.6067 33.1626 19.6067 19.132 -40.5103 33.1626 -40.5103 7.31713 GPRESSAVG: 47969500 33.0562 19.6578 32.2808 20.818 20.3482 -40.4551 31.9294 -40.3639 8.70457 TIMING: 47969500 CPU: 89963.2, 0.00973199/step Wall: 89963.2, 0.00973199/step, 5.48911 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47969500 1908.0062 10518.8533 6924.8828 90.2306 -81740.3950 856.1273 0.0000 0.0000 24408.2556 -37034.0391 310.1833 -61442.2947 -36871.4512 311.1366 -20.1569 -4.4184 350781.1424 19.9564 20.7030 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 -129.349 313.861 -107.973 313.861 -121.69 153.757 -107.973 153.757 -466.874 GPRESSURE: 47970000 -111.085 238.37 -154.346 354.122 -47.4604 228.98 -212.253 112.194 -494.699 PRESSAVG: 47970000 -41.8269 54.3524 -33.5901 54.3524 -10.5776 -58.3766 -33.5901 -58.3766 7.15276 GPRESSAVG: 47970000 -41.045 54.4438 -33.1984 56.3431 -11.6804 -57.0947 -34.4142 -57.8317 6.0393 TIMING: 47970000 CPU: 89968.1, 0.00972487/step Wall: 89968.1, 0.00972487/step, 5.48375 hours remaining, 3952.136719 MB of memory 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 1885.6114 10554.1074 6919.1159 88.0776 -81492.7276 803.1035 0.0000 0.0000 24473.4431 -36769.2688 311.0117 -61242.7119 -36597.0544 311.5407 -239.3041 -217.7483 351913.4145 -15.0839 -15.5621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47970000 PRESSURE: 47970500 -110.969 35.6253 -197.303 35.6253 -223.245 -99.5596 -197.303 -99.5596 -198.033 GPRESSURE: 47970500 -46.5591 57.1279 -20.1396 -17.098 -336.616 -23.2617 -262.652 -67.7276 -109.082 PRESSAVG: 47970500 -28.404 -21.9503 3.78576 -21.9503 -22.8457 -19.3372 3.78576 -19.3372 3.9787 GPRESSAVG: 47970500 -27.8672 -21.0186 3.95574 -19.777 -21.6721 -18.565 4.24514 -19.8484 3.70512 TIMING: 47970500 CPU: 89972.9, 0.00967361/step Wall: 89972.9, 0.00967361/step, 5.4535 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47970500 1870.3158 10391.5808 6861.4478 93.3477 -81377.7741 527.0260 0.0000 0.0000 24276.6296 -37357.4264 308.5106 -61634.0560 -37178.5347 310.4681 -177.4156 -164.0858 350089.8341 -15.7570 -15.2781 LDB: ============= START OF LOAD BALANCING ============== 89975.1 LDB: ============== END OF LOAD BALANCING =============== 89975.1 LDB: =============== DONE WITH MIGRATION ================ 89975.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89975.5 LDB: Largest compute 2746 load 0.043285 is 13.1% of average load 0.330406 LDB: Average compute 0.012482 is 3.8% of average load 0.330406 LDB: TIME 89975.5 LOAD: AVG 0.330406 MAX 0.359944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89975.5 LOAD: AVG 0.330406 MAX 0.359944 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89975.5 LOAD: AVG 0.330406 MAX 0.349731 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89975.5 LDB: =============== DONE WITH MIGRATION ================ 89975.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47971000 -396.39 72.1511 207.745 72.1511 -193.018 -132.14 207.745 -132.14 -18.9247 GPRESSURE: 47971000 -25.7568 23.0939 185.683 43.9044 -285.148 -176.231 300.268 -80.2501 -193.337 PRESSAVG: 47971000 15.6427 -1.19195 21.1019 -1.19195 -69.9738 -10.4661 21.1019 -10.4661 -11.0261 GPRESSAVG: 47971000 15.8062 0.110014 20.6425 -2.5962 -71.5203 -12.205 21.1699 -10.205 -11.9162 TIMING: 47971000 CPU: 89977.8, 0.00974901/step Wall: 89977.8, 0.00974901/step, 5.49465 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47971000 1907.4183 10495.3224 6879.6756 100.5964 -81567.7137 735.9508 0.0000 0.0000 24412.4811 -37036.2691 310.2370 -61448.7502 -36862.7084 310.1559 -202.7775 -168.0808 348807.8051 -21.7857 -22.5434 PRESSURE: 47971500 40.8607 391.383 246.306 391.383 -408.945 265.075 246.306 265.075 366.884 GPRESSURE: 47971500 4.96538 466.987 224.918 409.808 -254.997 369.385 188.906 225.593 266.845 PRESSAVG: 47971500 33.139 12.9582 68.2756 12.9582 -13.4663 26.8043 68.2756 26.8043 -2.19311 GPRESSAVG: 47971500 33.5157 12.2547 67.1649 14.6196 -12.2571 26.2095 67.0963 26.0279 -3.48064 TIMING: 47971500 CPU: 89982.7, 0.00972766/step Wall: 89982.7, 0.00972766/step, 5.48126 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47971500 1826.2488 10512.2590 6884.3940 100.4032 -81383.2957 511.8041 0.0000 0.0000 24358.5557 -37189.6309 309.5517 -61548.1866 -37020.2978 310.5586 -0.4000 5.6045 349888.3125 5.8265 5.9260 PRESSURE: 47972000 -563.842 76.7015 -9.85052 76.7015 -339.349 -66.8011 -9.85052 -66.8011 -44.3653 GPRESSURE: 47972000 -546.198 230.959 -50.0737 79.2184 -379.658 8.577 -43.3016 93.1927 -8.23361 PRESSAVG: 47972000 41.7503 61.1279 14.5323 61.1279 23.5404 -13.369 14.5323 -13.369 13.6103 GPRESSAVG: 47972000 40.3109 61.071 14.644 60.7603 23.8923 -12.8213 15.6713 -14.8946 12.7168 TIMING: 47972000 CPU: 89987.6, 0.00976486/step Wall: 89987.6, 0.00976486/step, 5.50087 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47972000 1940.1487 10377.3588 6860.4893 86.4197 -81597.2786 488.7902 0.0000 0.0000 24376.8556 -37467.2162 309.7843 -61844.0718 -37299.9215 309.5487 -315.8521 -311.3631 349832.3509 26.3003 25.6400 LDB: ============= START OF LOAD BALANCING ============== 89990.7 LDB: ============== END OF LOAD BALANCING =============== 89990.7 LDB: =============== DONE WITH MIGRATION ================ 89990.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 89991.1 LDB: Largest compute 2515 load 0.043421 is 13.1% of average load 0.332676 LDB: Average compute 0.012520 is 3.8% of average load 0.332676 LDB: TIME 89991.1 LOAD: AVG 0.332676 MAX 0.366838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 89991.1 LOAD: AVG 0.332676 MAX 0.366838 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 89991.1 LOAD: AVG 0.332676 MAX 0.351383 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 89991.1 LDB: =============== DONE WITH MIGRATION ================ 89991.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47972500 394.319 82.7355 153.128 82.7355 -66.9377 63.184 153.128 63.184 241.707 GPRESSURE: 47972500 200.068 80.2101 113.99 61.2576 -82.938 35.5626 140.925 88.485 515.182 PRESSAVG: 47972500 52.0825 0.233302 -17.6377 0.233302 -36.7737 -98.3207 -17.6377 -98.3207 13.5566 GPRESSAVG: 47972500 52.4995 1.97854 -15.7642 0.896226 -37.2698 -99.3701 -17.1662 -97.7072 13.0324 TIMING: 47972500 CPU: 89992.4, 0.00975684/step Wall: 89992.4, 0.00975683/step, 5.49499 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47972500 1843.1339 10272.3538 6884.2051 102.2212 -81635.7170 852.2970 0.0000 0.0000 24457.2160 -37224.2900 310.8055 -61681.5059 -37037.0960 309.5112 189.6959 210.7708 349350.5695 9.6218 9.4207 PRESSURE: 47973000 397.889 222.64 -244.715 222.64 117.535 243.188 -244.715 243.188 -150.241 GPRESSURE: 47973000 417.642 175.613 -124.951 139.689 228.511 137.839 -151.28 188.679 -194.514 PRESSAVG: 47973000 24.3426 48.539 -5.07392 48.539 -3.43312 -54.316 -5.07392 -54.316 -19.078 GPRESSAVG: 47973000 23.6809 47.9076 -4.31971 48.4043 -3.02846 -52.9235 -6.02784 -56.154 -19.1212 TIMING: 47973000 CPU: 89997.3, 0.00975236/step Wall: 89997.3, 0.00975236/step, 5.49112 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47973000 1968.9852 10454.2048 6817.8714 96.5664 -81423.7841 809.2492 0.0000 0.0000 24496.9307 -36779.9763 311.3102 -61276.9070 -36611.9874 311.6828 121.7280 150.5465 351105.3981 0.6105 0.5104 PRESSURE: 47973500 -401.897 28.5173 -262.288 28.5173 -294.754 -127.052 -262.288 -127.052 -318.13 GPRESSURE: 47973500 -429.886 -79.4385 -314.011 -9.71163 -235.319 -191.353 -195.864 -140.89 -284.435 PRESSAVG: 47973500 -12.8287 9.48729 15.9194 9.48729 -6.71443 -55.3555 15.9194 -55.3555 3.63574 GPRESSAVG: 47973500 -12.8811 7.90072 13.9889 9.16417 -7.36686 -57.1308 17.1024 -54.3915 4.04482 TIMING: 47973500 CPU: 90002.2, 0.00974395/step Wall: 90002.2, 0.00974395/step, 5.48503 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47973500 1911.1315 10520.1208 6867.6198 80.8036 -80858.1730 336.7944 0.0000 0.0000 24324.7692 -36816.9337 309.1223 -61141.7029 -36638.5035 311.0516 -338.2605 -316.5468 350685.9063 -5.3025 -5.4011 LDB: ============= START OF LOAD BALANCING ============== 90006.3 LDB: ============== END OF LOAD BALANCING =============== 90006.3 LDB: =============== DONE WITH MIGRATION ================ 90006.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90006.7 LDB: Largest compute 135 load 0.040903 is 12.4% of average load 0.330584 LDB: Average compute 0.012457 is 3.8% of average load 0.330584 LDB: TIME 90006.7 LOAD: AVG 0.330584 MAX 0.362732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90006.7 LOAD: AVG 0.330584 MAX 0.362732 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90006.7 LOAD: AVG 0.330584 MAX 0.348239 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90006.7 LDB: =============== DONE WITH MIGRATION ================ 90006.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47974000 527.845 297.567 43.7398 297.567 118.666 292.214 43.7398 292.214 -68.8806 GPRESSURE: 47974000 405.257 318.654 -112.829 271.754 248.397 336.306 -132.236 107.505 7.47575 PRESSAVG: 47974000 64.4147 32.5195 23.0086 32.5195 -3.30115 -22.0406 23.0086 -22.0406 12.1777 GPRESSAVG: 47974000 63.3409 33.7459 23.2283 33.5528 -3.1081 -19.9632 24.0293 -21.0873 11.0798 TIMING: 47974000 CPU: 90007.1, 0.00973859/step Wall: 90007.1, 0.00973859/step, 5.48066 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47974000 1846.9871 10456.7204 6854.3364 100.7257 -81320.3678 661.1732 0.0000 0.0000 24373.9953 -37026.4297 309.7479 -61400.4250 -36853.3490 310.6198 192.5433 220.3765 350762.9182 24.4304 23.7709 PRESSURE: 47974500 -167.168 377.576 -87.9155 377.576 452.151 140.108 -87.9155 140.108 599.543 GPRESSURE: 47974500 -126.411 361.276 -213.998 475.665 380.983 236.578 -62.0797 -93.5661 646.001 PRESSAVG: 47974500 67.3322 -0.691268 -6.37377 -0.691268 -103.247 -10.5092 -6.37377 -10.5092 -14.9147 GPRESSAVG: 47974500 68.745 -1.95046 -8.04062 0.690372 -105.341 -8.7654 -6.81771 -9.02501 -14.3306 TIMING: 47974500 CPU: 90011.9, 0.00970766/step Wall: 90011.9, 0.00970766/step, 5.46191 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47974500 1842.1709 10358.2104 6911.5536 88.3397 -81465.8437 596.1760 0.0000 0.0000 24275.8211 -37393.5719 308.5003 -61669.3929 -37218.7914 309.8374 294.8422 300.1907 349736.7607 -16.9430 -16.9754 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 41.3557 -236.799 -32.7768 -236.799 -83.0052 383.847 -32.7768 383.847 475.789 GPRESSURE: 47975000 15.1782 -463.559 -51.2343 -99.1054 55.7658 243.649 -292.961 451.473 439.839 PRESSAVG: 47975000 7.56708 50.4172 -93.7101 50.4172 -11.1475 59.7432 -93.7101 59.7432 -3.76475 GPRESSAVG: 47975000 6.32959 51.1087 -93.226 50.6072 -10.6025 58.8445 -91.453 62.4954 -3.44038 TIMING: 47975000 CPU: 90016.8, 0.00972165/step Wall: 90016.8, 0.00972165/step, 5.46843 hours remaining, 3952.136719 MB of memory 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 1913.9159 10547.6530 6932.9914 81.0460 -81359.6940 480.5942 0.0000 0.0000 24393.6654 -37009.8281 309.9979 -61403.4935 -36843.0101 309.6487 144.7133 170.2611 349977.1383 -2.4484 -2.5711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47975000 LDB: ============= START OF LOAD BALANCING ============== 90021.9 LDB: ============== END OF LOAD BALANCING =============== 90021.9 LDB: =============== DONE WITH MIGRATION ================ 90021.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90022.3 LDB: Largest compute 91 load 0.043503 is 13.2% of average load 0.330460 LDB: Average compute 0.012472 is 3.8% of average load 0.330460 LDB: TIME 90022.3 LOAD: AVG 0.33046 MAX 0.359772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90022.3 LOAD: AVG 0.33046 MAX 0.359772 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90022.3 LOAD: AVG 0.33046 MAX 0.348959 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90022.3 LDB: =============== DONE WITH MIGRATION ================ 90022.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47975500 -435.336 388.166 -359.854 388.166 -18.2134 -87.8247 -359.854 -87.8247 -911.669 GPRESSURE: 47975500 -362.807 138.136 -327.333 425.996 19.0844 11.4992 -413.438 -133.778 -906.561 PRESSAVG: 47975500 36.3766 4.69843 -119.468 4.69843 5.78007 32.7093 -119.468 32.7093 9.64115 GPRESSAVG: 47975500 37.7882 6.4673 -116.95 3.97207 7.11526 33.0576 -120.241 32.0574 8.72358 TIMING: 47975500 CPU: 90021.7, 0.0097507/step Wall: 90021.7, 0.0097507/step, 5.48341 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47975500 1946.6830 10440.9808 6934.0596 102.4140 -81022.1363 309.1725 0.0000 0.0000 24364.2188 -36924.6075 309.6237 -61288.8264 -36751.9207 311.5098 -455.0729 -416.7613 351424.2035 17.2659 17.8757 PRESSURE: 47976000 -246.606 -117.557 -194.892 -117.557 -179.968 23.5364 -194.892 23.5364 153.881 GPRESSURE: 47976000 -216.954 -77.0113 -192.164 -43.4729 -262.953 -28.4069 -89.2449 -30.2599 197.966 PRESSAVG: 47976000 35.0354 85.6732 -75.6918 85.6732 6.06548 1.7318 -75.6918 1.7318 3.07898 GPRESSAVG: 47976000 34.4948 83.4626 -77.0045 88.6311 7.72728 1.167 -74.5049 -0.213687 2.29897 TIMING: 47976000 CPU: 90026.5, 0.00970476/step Wall: 90026.5, 0.00970476/step, 5.45623 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47976000 1870.5514 10456.4187 6934.7946 88.5978 -81585.1345 685.9662 0.0000 0.0000 24424.4897 -37124.3162 310.3896 -61548.8058 -36953.3684 310.5409 -90.8978 -93.9805 350382.5414 14.7266 14.8404 PRESSURE: 47976500 -630.95 234.774 -147.233 234.774 -1156.37 -53.304 -147.233 -53.304 -754.429 GPRESSURE: 47976500 -616.702 181.314 -362.389 262.311 -1121.99 -132.195 -151.803 40.4846 -736.416 PRESSAVG: 47976500 -32.7887 -11.8894 -84.381 -11.8894 -5.59334 3.92524 -84.381 3.92524 9.56466 GPRESSAVG: 47976500 -32.0902 -11.2114 -84.9059 -12.7659 -2.4036 4.49039 -84.9291 3.6829 9.00823 TIMING: 47976500 CPU: 90031.4, 0.00973697/step Wall: 90031.4, 0.00973696/step, 5.47299 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47976500 1910.8899 10412.0355 6904.0324 99.8041 -81320.2446 401.1035 0.0000 0.0000 24418.8313 -37173.5479 310.3177 -61592.3792 -37000.0013 310.1832 -847.2508 -825.0346 351960.0123 -9.6058 -8.4952 LDB: ============= START OF LOAD BALANCING ============== 90037.5 LDB: ============== END OF LOAD BALANCING =============== 90037.5 LDB: =============== DONE WITH MIGRATION ================ 90037.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90037.9 LDB: Largest compute 2600 load 0.042704 is 12.9% of average load 0.330683 LDB: Average compute 0.012475 is 3.8% of average load 0.330683 LDB: TIME 90037.9 LOAD: AVG 0.330683 MAX 0.35221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90037.9 LOAD: AVG 0.330683 MAX 0.35221 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90037.9 LOAD: AVG 0.330683 MAX 0.350155 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90037.9 LDB: =============== DONE WITH MIGRATION ================ 90037.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47977000 263.288 -25.0797 -178.995 -25.0797 91.2081 174.841 -178.995 174.841 305.76 GPRESSURE: 47977000 323.414 26.7137 -144.716 -179.458 34.2263 118.251 -154.667 161.672 455.504 PRESSAVG: 47977000 25.6712 43.8799 -83.524 43.8799 -13.4346 39.8929 -83.524 39.8929 17.2959 GPRESSAVG: 47977000 24.4022 43.4892 -83.3904 47.2396 -14.1451 39.9854 -83.0112 40.7406 17.3153 TIMING: 47977000 CPU: 90036.3, 0.00978122/step Wall: 90036.3, 0.00978122/step, 5.4965 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47977000 1820.9864 10598.8487 6943.3987 87.7732 -81563.7454 613.3650 0.0000 0.0000 24488.3042 -37011.0692 311.2006 -61499.3734 -36825.5385 310.3059 220.0854 271.0480 350485.8787 9.8442 9.1908 PRESSURE: 47977500 259.078 253.072 218.325 253.072 481.785 68.8842 218.325 68.8842 -178.725 GPRESSURE: 47977500 262.211 216.94 177.482 196.312 334.606 -51.1968 99.0616 29.0464 52.2879 PRESSAVG: 47977500 67.5242 79.4306 -41.3962 79.4306 -5.47493 56.9514 -41.3962 56.9514 5.0614 GPRESSAVG: 47977500 68.143 78.5649 -42.2459 79.1225 -4.94023 57.5686 -43.4165 57.5836 4.59714 TIMING: 47977500 CPU: 90041.1, 0.00970654/step Wall: 90041.1, 0.00970654/step, 5.45319 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47977500 1861.7627 10457.2356 6979.2444 98.4658 -81648.7799 798.3585 0.0000 0.0000 24476.3169 -36977.3960 311.0482 -61453.7129 -36796.5830 310.9112 187.3790 216.3683 348729.7262 22.3702 22.6000 PRESSURE: 47978000 91.0375 321.138 259.936 321.138 -207.447 340.213 259.936 340.213 239.062 GPRESSURE: 47978000 87.511 248.511 179.602 332.136 -77.3984 252.783 214.585 207.795 198.41 PRESSAVG: 47978000 -31.4496 23.603 25.5116 23.603 56.2305 45.8483 25.5116 45.8483 13.2442 GPRESSAVG: 47978000 -30.108 23.2707 25.2249 23.657 56.6415 47.0543 26.1769 44.4591 14.3663 TIMING: 47978000 CPU: 90046, 0.00969441/step Wall: 90046, 0.00969441/step, 5.44502 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47978000 1882.4100 10413.4315 6900.4499 90.2390 -81536.8447 618.7311 0.0000 0.0000 24408.0677 -37223.5155 310.1809 -61631.5832 -37037.9495 310.3203 40.8841 69.5074 350434.7031 12.6751 13.6333 PRESSURE: 47978500 168.814 159.317 -466.374 159.317 -86.0788 302.807 -466.374 302.807 -548.62 GPRESSURE: 47978500 125.974 11.2609 -444.624 47.9994 37.7324 143.932 -401.04 319.735 -585.106 PRESSAVG: 47978500 8.42583 44.6382 -24.3791 44.6382 22.3488 -23.2947 -24.3791 -23.2947 38.341 GPRESSAVG: 47978500 9.42427 43.9788 -24.767 45.0049 23.2083 -23.1443 -23.9785 -20.3616 38.2931 TIMING: 47978500 CPU: 90050.9, 0.00977576/step Wall: 90050.9, 0.00977576/step, 5.48936 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47978500 1938.2205 10481.8749 6981.4259 82.5719 -81627.5156 623.8879 0.0000 0.0000 24486.3033 -37033.2313 311.1751 -61519.5346 -36859.9996 310.3172 -155.2948 -140.4665 349886.0253 23.0385 23.6419 LDB: ============= START OF LOAD BALANCING ============== 90053 LDB: ============== END OF LOAD BALANCING =============== 90053 LDB: =============== DONE WITH MIGRATION ================ 90053 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90053.4 LDB: Largest compute 98 load 0.043324 is 13.1% of average load 0.330550 LDB: Average compute 0.012494 is 3.8% of average load 0.330550 LDB: TIME 90053.4 LOAD: AVG 0.33055 MAX 0.358942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90053.4 LOAD: AVG 0.33055 MAX 0.358942 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90053.4 LOAD: AVG 0.33055 MAX 0.349759 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90053.4 LDB: =============== DONE WITH MIGRATION ================ 90053.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47979000 -78.8006 30.9353 -57.6946 30.9353 158.692 -144.572 -57.6946 -144.572 -46.9114 GPRESSURE: 47979000 -157.148 68.3654 -194.934 21.8012 194.766 -338.778 -27.3181 -167.653 51.2915 PRESSAVG: 47979000 -34.9434 24.5186 -59.2237 24.5186 8.40858 11.9709 -59.2237 11.9709 -3.20843 GPRESSAVG: 47979000 -34.6481 24.5923 -59.3868 24.7966 8.56483 12.8001 -58.754 10.3171 -2.38435 TIMING: 47979000 CPU: 90055.7, 0.00975307/step Wall: 90055.7, 0.00975307/step, 5.47527 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47979000 1887.3842 10366.1263 6958.6380 77.4753 -81279.2468 566.7583 0.0000 0.0000 24663.1264 -36759.7383 313.4222 -61422.8647 -36575.1328 310.3379 10.9934 29.6365 349989.8876 -9.9144 -9.4892 PRESSURE: 47979500 -173.221 51.1752 -294.503 51.1752 30.3213 -236.207 -294.503 -236.207 -36.3514 GPRESSURE: 47979500 -158.353 140.06 -402.026 246.572 -28.0485 -208.498 -343.763 -196.723 91.9174 PRESSAVG: 47979500 14.3422 -29.8711 -56.4148 -29.8711 -15.5198 -25.6662 -56.4148 -25.6662 -0.444901 GPRESSAVG: 47979500 14.3885 -30.9577 -54.5483 -30.7694 -14.537 -25.9631 -56.7331 -26.0096 -1.09947 TIMING: 47979500 CPU: 90060.6, 0.00968473/step Wall: 90060.6, 0.00968474/step, 5.43556 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47979500 1895.6937 10465.1160 6951.5520 89.8492 -81114.2796 509.9532 0.0000 0.0000 24474.0641 -36728.0515 311.0196 -61202.1156 -36538.9958 311.0877 -59.7505 -31.4946 351514.5307 -0.5408 -0.4160 WRITING COORDINATES TO DCD FILE AT STEP 47980000 WRITING COORDINATES TO RESTART FILE AT STEP 47980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47980000 -143.203 137.677 85.7688 137.677 -201.193 405.855 85.7688 405.855 -764.904 GPRESSURE: 47980000 -52.3249 148.599 264.952 184.243 -328.658 275.364 -121.319 503.269 -697.103 PRESSAVG: 47980000 -82.831 -4.50963 -12.2209 -4.50963 48.7317 -24.7769 -12.2209 -24.7769 5.86927 GPRESSAVG: 47980000 -83.034 -3.36811 -12.8504 -5.39367 48.5341 -25.8257 -12.5259 -24.5787 4.74044 TIMING: 47980000 CPU: 90065.5, 0.00976672/step Wall: 90065.5, 0.00976671/step, 5.48021 hours remaining, 3952.136719 MB of memory 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 1893.4805 10504.5647 6903.4410 94.4036 -81325.2305 475.2529 0.0000 0.0000 24554.6013 -36899.4864 312.0431 -61454.0878 -36719.0388 311.4865 -369.7665 -359.3620 350649.2739 -9.4100 -9.9198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47980000 WRITING VELOCITIES TO RESTART FILE AT STEP 47980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 90068.6 LDB: ============== END OF LOAD BALANCING =============== 90068.6 LDB: =============== DONE WITH MIGRATION ================ 90068.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90069 LDB: Largest compute 91 load 0.042354 is 12.8% of average load 0.330395 LDB: Average compute 0.012486 is 3.8% of average load 0.330395 LDB: TIME 90069 LOAD: AVG 0.330395 MAX 0.358814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90069 LOAD: AVG 0.330395 MAX 0.358814 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90069 LOAD: AVG 0.330395 MAX 0.349251 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90069 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90069 PRESSURE: 47980500 -375.704 -80.3974 -208.783 -80.3974 -364.766 174.345 -208.783 174.345 -548.873 GPRESSURE: 47980500 -402.604 90.6833 -139.702 -157.138 -297.001 186.625 -189.987 203.53 -509.678 PRESSAVG: 47980500 -36.1611 -12.0757 -27.4691 -12.0757 22.8648 1.2841 -27.4691 1.2841 -16.583 GPRESSAVG: 47980500 -36.6889 -10.8804 -28.7232 -12.6765 23.4085 1.76382 -26.8456 1.06154 -15.9586 TIMING: 47980500 CPU: 90070.3, 0.00973945/step Wall: 90070.3, 0.00973945/step, 5.46356 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47980500 1931.2923 10433.0769 6949.1841 96.1593 -81307.1671 445.1681 0.0000 0.0000 24486.7665 -36965.5199 311.1810 -61452.2864 -36802.0146 310.7362 -429.7813 -403.0944 350711.7332 -9.9598 -9.7464 PRESSURE: 47981000 -50.7962 -276.051 235.145 -276.051 119.826 -59.9 235.145 -59.9 -588.259 GPRESSURE: 47981000 76.2549 -177.355 22.3127 -291.562 237.708 -78.4945 83.5745 -158.692 -793.61 PRESSAVG: 47981000 -46.3089 8.43176 8.13202 8.43176 58.178 55.2613 8.13202 55.2613 -8.68843 GPRESSAVG: 47981000 -46.2791 9.10918 8.33138 8.08238 58.6192 56.1961 8.84361 53.6777 -7.78002 TIMING: 47981000 CPU: 90075.2, 0.00975382/step Wall: 90075.2, 0.00975382/step, 5.47027 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47981000 1917.0997 10447.4582 6969.9611 75.8765 -81618.7024 639.8008 0.0000 0.0000 24426.1085 -37142.3976 310.4102 -61568.5061 -36964.0852 310.7788 -173.0763 -159.8822 348712.3432 1.0602 1.5200 PRESSURE: 47981500 254.296 140.28 97.9303 140.28 26.16 -296.709 97.9303 -296.709 829.688 GPRESSURE: 47981500 192.02 224.016 -90.7773 -44.0957 189.617 -261.152 -45.1852 -250.705 871.987 PRESSAVG: 47981500 63.805 54.5124 5.68659 54.5124 4.1225 -5.95268 5.68659 -5.95268 -0.800982 GPRESSAVG: 47981500 62.1486 55.3519 6.18396 53.8325 3.11206 -4.38503 6.28701 -4.74214 -0.0938667 TIMING: 47981500 CPU: 90080.1, 0.00973249/step Wall: 90080.1, 0.00973249/step, 5.45696 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47981500 1876.8071 10449.7169 6865.6991 80.8690 -81569.8640 697.8616 0.0000 0.0000 24482.8132 -37116.0971 311.1308 -61598.9103 -36944.4773 310.3202 370.0483 417.8749 348454.3267 22.3755 21.7223 LDB: ============= START OF LOAD BALANCING ============== 90084.2 LDB: ============== END OF LOAD BALANCING =============== 90084.2 LDB: =============== DONE WITH MIGRATION ================ 90084.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90084.6 LDB: Largest compute 98 load 0.043381 is 13.0% of average load 0.332656 LDB: Average compute 0.012524 is 3.8% of average load 0.332656 LDB: TIME 90084.6 LOAD: AVG 0.332656 MAX 0.362613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90084.6 LOAD: AVG 0.332656 MAX 0.362613 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90084.6 LOAD: AVG 0.332656 MAX 0.352432 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90084.6 LDB: =============== DONE WITH MIGRATION ================ 90084.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47982000 215.602 -73.3377 -20.058 -73.3377 72.3821 3.23589 -20.058 3.23589 -150.501 GPRESSURE: 47982000 203.949 -196.579 199.018 -4.26709 108.573 -32.0295 37.3725 104.907 -183.938 PRESSAVG: 47982000 33.5423 57.52 -29.5986 57.52 -60.921 -2.41077 -29.5986 -2.41077 -11.1479 GPRESSAVG: 47982000 34.3996 58.4797 -31.45 56.9841 -60.1612 -3.28941 -29.2782 -1.84721 -13.7682 TIMING: 47982000 CPU: 90085, 0.00976875/step Wall: 90085, 0.00976875/step, 5.47593 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47982000 1930.4178 10426.7992 6927.0567 94.7299 -81299.7681 497.9014 0.0000 0.0000 24339.1495 -37083.7136 309.3051 -61422.8631 -36913.1777 310.7546 45.8280 42.8613 349225.9468 -12.8422 -13.1766 PRESSURE: 47982500 -631.26 64.8444 -400.369 64.8444 -703.187 163.697 -400.369 163.697 434.355 GPRESSURE: 47982500 -507.025 103.502 -394.782 52.8437 -660.691 -50.2332 -218.112 44.5024 380.992 PRESSAVG: 47982500 40.273 20.5591 20.964 20.5591 -90.4638 -42.3533 20.964 -42.3533 0.208777 GPRESSAVG: 47982500 42.4468 22.695 21.9169 21.4366 -90.7247 -41.7642 22.2014 -43.1255 -1.73147 TIMING: 47982500 CPU: 90089.8, 0.00971436/step Wall: 90089.8, 0.00971436/step, 5.44409 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47982500 1944.1716 10475.7809 6966.4071 94.6429 -81270.4786 424.6850 0.0000 0.0000 24515.0697 -36849.7214 311.5407 -61364.7911 -36671.2782 310.1268 -300.0306 -262.2414 351563.6037 -16.6607 -16.6698 PRESSURE: 47983000 295.137 -1.45675 -213.261 -1.45675 252.389 16.4603 -213.261 16.4603 866.568 GPRESSURE: 47983000 328.172 44.0278 -64.4439 58.3014 323.53 77.3889 -244.451 126.176 894.174 PRESSAVG: 47983000 9.44265 44.7948 -57.1503 44.7948 -6.77267 -63.1482 -57.1503 -63.1482 -0.288989 GPRESSAVG: 47983000 9.4108 44.1272 -57.2999 46.0849 -6.13969 -63.7872 -57.6312 -63.6864 0.912957 TIMING: 47983000 CPU: 90094.7, 0.00974509/step Wall: 90094.7, 0.00974509/step, 5.45996 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47983000 1910.9405 10503.7031 6910.7875 101.7551 -81819.1680 1087.7683 0.0000 0.0000 24340.9360 -36963.2774 309.3278 -61304.2134 -36792.8137 310.8501 471.3647 515.2922 351871.3051 0.7937 1.3947 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 2548 load 0.042087 is 12.8% of average load 0.328806 LDB: Average compute 0.012406 is 3.8% of average load 0.328806 LDB: TIME 90100.2 LOAD: AVG 0.328806 MAX 0.356103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90100.2 LOAD: AVG 0.328806 MAX 0.356103 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90100.2 LOAD: AVG 0.328806 MAX 0.347895 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90100.2 LDB: =============== DONE WITH MIGRATION ================ 90100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47983500 -419.866 139.299 218.53 139.299 -60.7861 246.359 218.53 246.359 119.659 GPRESSURE: 47983500 -384.735 77.4728 82.1221 239.422 -114.919 130.026 181.904 120.401 177.374 PRESSAVG: 47983500 57.5832 18.1954 -33.4471 18.1954 -15.0871 -50.7398 -33.4471 -50.7398 -16.6708 GPRESSAVG: 47983500 57.9416 15.7035 -34.1441 16.4484 -14.6543 -49.2546 -33.0277 -51.4289 -16.7891 TIMING: 47983500 CPU: 90099.5, 0.00970274/step Wall: 90099.5, 0.00970274/step, 5.43488 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47983500 1920.5409 10557.0539 6920.9191 105.4188 -81283.1297 595.2002 0.0000 0.0000 24389.1059 -36794.8909 309.9399 -61183.9968 -36606.6682 311.3585 -120.3312 -107.4268 352324.6074 8.6085 8.8327 PRESSURE: 47984000 -270.323 -397.561 -286.442 -397.561 -15.8182 -183.661 -286.442 -183.661 417.972 GPRESSURE: 47984000 -370.188 -583.377 -223.878 -375.934 41.1621 -261.233 -351.428 -169.017 382.926 PRESSAVG: 47984000 -70.5229 5.86987 8.5186 5.86987 3.39245 15.947 8.5186 15.947 -15.946 GPRESSAVG: 47984000 -71.5035 5.65635 8.70159 6.01138 3.38503 16.5549 6.62809 16.0401 -16.0357 TIMING: 47984000 CPU: 90104.4, 0.00970609/step Wall: 90104.4, 0.00970609/step, 5.43541 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47984000 1952.5032 10455.7067 6944.0358 88.3526 -81398.5056 784.8275 0.0000 0.0000 24536.4503 -36636.6294 311.8124 -61173.0798 -36466.8405 311.4846 43.9435 17.9667 352369.0646 -27.6921 -28.0514 PRESSURE: 47984500 -19.3151 -164.74 128.106 -164.74 -316.642 -101.438 128.106 -101.438 7.82438 GPRESSURE: 47984500 18.7884 -44.4921 62.0673 -421.902 -281.792 -258.945 -17.6246 83.6795 -45.3607 PRESSAVG: 47984500 27.9048 9.77959 37.8384 9.77959 7.50164 -10.3894 37.8384 -10.3894 0.542596 GPRESSAVG: 47984500 28.4788 9.91985 35.8915 11.4543 6.46745 -12.6848 41.2945 -11.7113 0.326717 TIMING: 47984500 CPU: 90109.2, 0.00971954/step Wall: 90109.2, 0.00971953/step, 5.44159 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47984500 1905.3356 10453.7210 6909.2025 80.7522 -81478.4886 677.7386 0.0000 0.0000 24616.0345 -36835.7043 312.8238 -61451.7387 -36646.0451 311.6949 -109.3775 -102.7880 351456.6397 11.9830 11.7577 LDB: ============= START OF LOAD BALANCING ============== 90115.3 LDB: ============== END OF LOAD BALANCING =============== 90115.3 LDB: =============== DONE WITH MIGRATION ================ 90115.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90115.7 LDB: Largest compute 2522 load 0.046644 is 14.2% of average load 0.328079 LDB: Average compute 0.012442 is 3.8% of average load 0.328079 LDB: TIME 90115.7 LOAD: AVG 0.328079 MAX 0.357441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90115.7 LOAD: AVG 0.328079 MAX 0.357441 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90115.7 LOAD: AVG 0.328079 MAX 0.347358 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90115.7 LDB: =============== DONE WITH MIGRATION ================ 90115.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47985000 WRITING COORDINATES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47985000 -263.399 27.2241 242.725 27.2241 -502.6 -205.782 242.725 -205.782 231.076 GPRESSURE: 47985000 -236.099 78.8613 263.251 221.367 -440.222 -148.145 288.614 -225.575 157.87 PRESSAVG: 47985000 60.5082 52.4513 27.4644 52.4513 -47.209 -30.3571 27.4644 -30.3571 10.4681 GPRESSAVG: 47985000 60.7634 52.6011 28.5379 52.2086 -46.6683 -32.4124 28.3058 -30.2165 9.95437 TIMING: 47985000 CPU: 90114.1, 0.00974913/step Wall: 90114.1, 0.00974914/step, 5.45681 hours remaining, 3952.136719 MB of memory 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 1896.1017 10355.8744 6892.4824 95.6864 -81272.0645 484.3738 0.0000 0.0000 24450.2393 -37097.3065 310.7168 -61547.5459 -36920.5412 310.2739 -178.3078 -172.8171 351690.9336 7.9224 8.0165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47985000 PRESSURE: 47985500 81.8743 314.702 221.757 314.702 41.9965 240.606 221.757 240.606 406.025 GPRESSURE: 47985500 133.033 339.528 156.812 173.569 136.989 326.512 29.572 335.292 316.216 PRESSAVG: 47985500 40.779 12.621 20.3027 12.621 -50.6696 -29.5687 20.3027 -29.5687 -6.1756 GPRESSAVG: 47985500 41.5266 12.1482 19.9927 10.3434 -51.897 -31.1703 19.4717 -27.1059 -5.9472 TIMING: 47985500 CPU: 90119, 0.00970003/step Wall: 90119, 0.00970002/step, 5.42797 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47985500 1884.6832 10363.6939 6940.6661 90.6626 -81294.4376 727.3554 0.0000 0.0000 24464.7545 -36822.6218 310.9013 -61287.3763 -36644.2222 310.2840 176.6318 195.4127 352453.2481 -5.3554 -5.4392 PRESSURE: 47986000 -5.18989 65.9607 -253.718 65.9607 -575.721 -82.8903 -253.718 -82.8903 178.991 GPRESSURE: 47986000 -2.03464 59.7244 -136.15 120.064 -485.47 -77.5612 -396.755 -202.373 67.6453 PRESSAVG: 47986000 -37.2111 68.9351 -12.823 68.9351 65.3972 -10.7176 -12.823 -10.7176 -6.22346 GPRESSAVG: 47986000 -35.0986 69.6073 -13.6367 69.7559 64.4945 -9.92047 -12.9615 -11.342 -7.53426 TIMING: 47986000 CPU: 90123.8, 0.00971027/step Wall: 90123.8, 0.00971027/step, 5.43236 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47986000 1931.2829 10217.1312 6905.3445 86.9568 -81525.2645 714.5131 0.0000 0.0000 24449.7032 -37220.3327 310.7100 -61670.0360 -37036.1372 310.2056 -133.9734 -139.9533 349841.6476 7.3209 7.2872 PRESSURE: 47986500 237.236 0.514687 8.89965 0.514687 10.2985 231.608 8.89965 231.608 408.565 GPRESSURE: 47986500 372.186 161.194 34.898 -101.56 -146.631 223.82 -63.0894 236.665 425.739 PRESSAVG: 47986500 42.8028 9.18584 14.2949 9.18584 -30.8286 49.5382 14.2949 49.5382 -9.42064 GPRESSAVG: 47986500 41.509 7.52063 14.0801 8.91276 -30.6788 48.2061 15.529 49.1286 -9.04162 TIMING: 47986500 CPU: 90128.7, 0.00973908/step Wall: 90128.7, 0.00973908/step, 5.44712 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47986500 1897.6836 10525.4095 6940.8899 89.7303 -81679.7583 801.3552 0.0000 0.0000 24388.2226 -37036.4672 309.9287 -61424.6897 -36859.4673 310.8649 218.6998 217.0980 349947.5018 0.8512 0.5962 LDB: ============= START OF LOAD BALANCING ============== 90130.9 LDB: ============== END OF LOAD BALANCING =============== 90130.9 LDB: =============== DONE WITH MIGRATION ================ 90130.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90131.3 LDB: Largest compute 91 load 0.042674 is 12.9% of average load 0.331428 LDB: Average compute 0.012495 is 3.8% of average load 0.331428 LDB: TIME 90131.3 LOAD: AVG 0.331428 MAX 0.354015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90131.3 LOAD: AVG 0.331428 MAX 0.354015 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90131.3 LOAD: AVG 0.331428 MAX 0.350251 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90131.3 LDB: =============== DONE WITH MIGRATION ================ 90131.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47987000 109.712 40.37 212.552 40.37 280.377 215.153 212.552 215.153 344.3 GPRESSURE: 47987000 21.8561 68.4691 105.095 98.4005 355.878 26.9972 246.101 105.624 418.268 PRESSAVG: 47987000 19.1875 14.819 11.5924 14.819 -16.369 11.7147 11.5924 11.7147 16.4675 GPRESSAVG: 47987000 18.2804 16.2045 11.4307 14.7684 -13.2934 8.08497 11.3777 13.935 16.4809 TIMING: 47987000 CPU: 90133.6, 0.00972071/step Wall: 90133.6, 0.00972071/step, 5.4355 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47987000 1874.1827 10481.5363 6918.4961 99.1063 -81713.9004 777.7008 0.0000 0.0000 24584.7860 -36978.0922 312.4267 -61562.8782 -36802.0962 311.1020 244.7964 265.3341 350657.2108 6.4286 7.1560 PRESSURE: 47987500 -53.7103 -117.164 69.5772 -117.164 -193.276 81.875 69.5772 81.875 -72.3274 GPRESSURE: 47987500 -71.1453 66.1697 263.697 -187.52 -125.797 174.998 -108.956 -83.1549 -65.511 PRESSAVG: 47987500 -15.4399 75.4515 64.669 75.4515 39.9524 6.85743 64.669 6.85743 -50.1287 GPRESSAVG: 47987500 -16.3144 76.8163 65.5851 73.5824 40.8493 8.91114 63.1801 5.94397 -49.8294 TIMING: 47987500 CPU: 90138.4, 0.00970309/step Wall: 90138.4, 0.00970309/step, 5.4243 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47987500 1836.0256 10396.8487 6908.4813 85.4638 -81586.1676 650.3044 0.0000 0.0000 24381.7065 -37327.3373 309.8459 -61709.0438 -37138.0779 310.1649 -106.4379 -87.4844 350664.2927 -8.5388 -8.4315 PRESSURE: 47988000 -451.853 202.942 -178.344 202.942 366.5 23.3558 -178.344 23.3558 -430.377 GPRESSURE: 47988000 -384.526 201.96 -150.795 151.476 220.428 22.408 -273.542 43.3238 -302.697 PRESSAVG: 47988000 -17.877 63.6094 54.5516 63.6094 -27.6603 66.1758 54.5516 66.1758 2.86906 GPRESSAVG: 47988000 -16.8874 63.6844 55.4949 64.2823 -27.106 67.5342 54.3088 65.5904 4.29693 TIMING: 47988000 CPU: 90143.3, 0.00968402/step Wall: 90143.3, 0.00968402/step, 5.41229 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47988000 1860.4311 10347.4725 6920.9329 85.3012 -81696.5267 801.9105 0.0000 0.0000 24267.0612 -37413.4173 308.3890 -61680.4785 -37238.2594 309.3774 -171.9100 -155.5985 350847.6301 -14.2227 -13.2321 LDB: ============= START OF LOAD BALANCING ============== 90146.4 LDB: ============== END OF LOAD BALANCING =============== 90146.4 LDB: =============== DONE WITH MIGRATION ================ 90146.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90146.8 LDB: Largest compute 91 load 0.046525 is 14.1% of average load 0.330082 LDB: Average compute 0.012431 is 3.8% of average load 0.330082 LDB: TIME 90146.8 LOAD: AVG 0.330082 MAX 0.356701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90146.8 LOAD: AVG 0.330082 MAX 0.356701 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90146.8 LOAD: AVG 0.330082 MAX 0.348578 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90146.8 LDB: =============== DONE WITH MIGRATION ================ 90146.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47988500 209.815 144.67 43.134 144.67 373.837 81.8954 43.134 81.8954 647.639 GPRESSURE: 47988500 253.275 252.752 -77.4107 91.3813 464.384 106.724 159.501 89.1304 568.587 PRESSAVG: 47988500 -83.3215 52.0149 6.34916 52.0149 26.1168 6.48657 6.34916 6.48657 -3.89708 GPRESSAVG: 47988500 -81.0849 51.4973 7.14562 52.188 27.7457 8.11633 5.49094 6.4922 -5.97082 TIMING: 47988500 CPU: 90148.1, 0.00961011/step Wall: 90148.1, 0.00961011/step, 5.36965 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47988500 1903.8838 10286.2773 6936.4261 93.1942 -81756.9702 789.9318 0.0000 0.0000 24211.8523 -37535.4046 307.6874 -61747.2569 -37353.0273 308.0993 410.4304 428.7489 350870.9810 -20.3673 -19.7700 PRESSURE: 47989000 -31.3951 -5.25205 85.8759 -5.25205 -203.909 -102.603 85.8759 -102.603 125.565 GPRESSURE: 47989000 97.6105 25.0217 65.6473 -159.929 -189.131 -215.755 86.5026 139.853 50.5389 PRESSAVG: 47989000 23.8741 30.1969 -61.1843 30.1969 2.33769 -22.2755 -61.1843 -22.2755 34.6132 GPRESSAVG: 47989000 24.2579 28.7794 -59.9542 28.5847 1.06523 -22.225 -61.2553 -19.7397 35.8022 TIMING: 47989000 CPU: 90152.9, 0.00972617/step Wall: 90152.9, 0.00972617/step, 5.43315 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47989000 1933.2664 10465.9970 6916.1403 101.2952 -81583.4911 841.0366 0.0000 0.0000 24349.0756 -36976.6800 309.4312 -61325.7555 -36800.5375 309.4673 -36.5799 -13.6604 351261.9038 20.2750 20.3751 PRESSURE: 47989500 -257.403 -4.36641 -56.5001 -4.36641 -553.207 30.6269 -56.5001 30.6269 -29.3355 GPRESSURE: 47989500 -306.485 144.401 -0.520053 -21.2593 -317.748 -66.1572 -155.085 116.819 -180.036 PRESSAVG: 47989500 16.9224 2.42626 -22.2338 2.42626 -43.1651 -6.47378 -22.2338 -6.47378 -11.6393 GPRESSAVG: 47989500 15.2688 3.27109 -21.8634 2.75222 -42.0738 -5.32519 -21.4083 -7.84049 -10.8808 TIMING: 47989500 CPU: 90157.7, 0.00965121/step Wall: 90157.7, 0.0096512/step, 5.38993 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47989500 1871.9638 10476.6079 6956.8234 85.0865 -81151.3527 493.3066 0.0000 0.0000 24412.6339 -36854.9307 310.2389 -61267.5646 -36683.1078 310.8081 -279.9817 -268.0897 353047.3067 -12.6274 -12.5619 LDB: ============= START OF LOAD BALANCING ============== 90161.9 LDB: ============== END OF LOAD BALANCING =============== 90161.9 LDB: =============== DONE WITH MIGRATION ================ 90161.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90162.3 LDB: Largest compute 2967 load 0.043203 is 13.1% of average load 0.330505 LDB: Average compute 0.012454 is 3.8% of average load 0.330505 LDB: TIME 90162.3 LOAD: AVG 0.330505 MAX 0.359386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90162.3 LOAD: AVG 0.330505 MAX 0.359386 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90162.3 LOAD: AVG 0.330505 MAX 0.349617 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90162.3 LDB: =============== DONE WITH MIGRATION ================ 90162.3 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 184.191 142.291 -39.2836 142.291 -249.045 5.37409 -39.2836 5.37409 -103.93 GPRESSURE: 47990000 79.8245 221.498 -37.5025 220.151 -94.1201 62.423 87.1804 59.8279 -93.3723 PRESSAVG: 47990000 -24.1616 22.3332 -10.6912 22.3332 81.2478 48.6713 -10.6912 48.6713 -4.0464 GPRESSAVG: 47990000 -23.6037 22.0434 -11.0201 22.0685 81.4644 49.5553 -9.06698 48.3082 -5.942 TIMING: 47990000 CPU: 90162.6, 0.00977914/step Wall: 90162.6, 0.00977914/step, 5.46002 hours remaining, 3952.136719 MB of memory 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 1913.5710 10389.2195 6988.0964 85.6676 -81216.4173 597.9020 0.0000 0.0000 24587.3463 -36654.6145 312.4592 -61241.9608 -36469.4159 311.4026 -56.2615 -35.8893 351175.2156 17.6799 17.3062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47990000 PRESSURE: 47990500 -6.95283 195.208 -99.0523 195.208 331.756 -281.159 -99.0523 -281.159 53.9674 GPRESSURE: 47990500 77.722 147.728 -7.024 291.365 255.369 -215.15 -23.5166 -276.726 131.284 PRESSAVG: 47990500 -48.8883 -9.59417 25.0254 -9.59417 51.7851 1.44492 25.0254 1.44492 34.7649 GPRESSAVG: 47990500 -47.818 -12.7172 26.3163 -7.49873 50.5163 2.87364 23.2832 4.26715 35.8739 TIMING: 47990500 CPU: 90167.5, 0.00971957/step Wall: 90167.5, 0.00971958/step, 5.42541 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47990500 1880.5694 10352.9243 6970.9944 100.6968 -81236.6487 694.4077 0.0000 0.0000 24321.7734 -36915.2826 309.0843 -61237.0561 -36736.7849 310.8097 126.2569 154.7916 352311.8685 12.5539 12.8574 PRESSURE: 47991000 -38.0906 -282.008 -218.189 -282.008 -396.844 46.1721 -218.189 46.1721 506.426 GPRESSURE: 47991000 94.1898 -258.085 -227.313 -374.404 -490.605 -33.5042 -93.4952 120.217 466.112 PRESSAVG: 47991000 -29.0997 56.9823 -25.8335 56.9823 -44.3657 -68.3047 -25.8335 -68.3047 -21.4311 GPRESSAVG: 47991000 -28.0912 57.4298 -24.6828 56.5896 -44.4328 -69.0412 -23.4611 -67.7337 -23.6574 TIMING: 47991000 CPU: 90172.4, 0.00973404/step Wall: 90172.4, 0.00973404/step, 5.43213 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47991000 1885.7247 10638.0638 6951.3075 87.8923 -81376.8091 679.6050 0.0000 0.0000 24441.8582 -36692.3576 310.6103 -61134.2157 -36512.7505 311.2717 23.8304 23.2320 350596.9219 -31.6321 -32.0605 LDB: ============= START OF LOAD BALANCING ============== 90177.5 LDB: ============== END OF LOAD BALANCING =============== 90177.5 LDB: =============== DONE WITH MIGRATION ================ 90177.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90177.8 LDB: Largest compute 100 load 0.043726 is 13.3% of average load 0.329116 LDB: Average compute 0.012466 is 3.8% of average load 0.329116 LDB: TIME 90177.8 LOAD: AVG 0.329116 MAX 0.354765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90177.9 LOAD: AVG 0.329116 MAX 0.354765 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90177.9 LOAD: AVG 0.329116 MAX 0.34868 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90177.9 LDB: =============== DONE WITH MIGRATION ================ 90177.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47991500 599.526 -104.747 55.889 -104.747 1172.19 9.65905 55.889 9.65905 -667.447 GPRESSURE: 47991500 586.56 35.5972 58.4848 -160.732 1179.09 -2.65196 111.421 -127.952 -548.997 PRESSAVG: 47991500 12.2399 -26.0529 -10.9192 -26.0529 -34.7772 -2.63273 -10.9192 -2.63273 -5.55556 GPRESSAVG: 47991500 11.2308 -27.4975 -12.4717 -26.8782 -36.0421 -3.39543 -10.739 -3.57489 -4.47113 TIMING: 47991500 CPU: 90177.2, 0.00973043/step Wall: 90177.2, 0.00973043/step, 5.42877 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47991500 1966.5190 10438.7765 6926.6933 88.4464 -81897.8658 984.7244 0.0000 0.0000 24359.7814 -37132.9248 309.5673 -61492.7062 -36958.3541 310.9080 368.0913 405.5520 350124.8739 -9.3643 -9.7608 PRESSURE: 47992000 58.8687 -222.111 -320.718 -222.111 -40.6017 -68.1198 -320.718 -68.1198 393.682 GPRESSURE: 47992000 -14.1175 -190.199 -382.712 -174.781 150.138 -120.995 -195.172 -160.53 303.774 PRESSAVG: 47992000 35.5338 16.2061 -36.56 16.2061 -4.42126 31.1181 -36.56 31.1181 -17.753 GPRESSAVG: 47992000 35.3797 18.4067 -35.3222 14.2526 -3.21345 30.9071 -35.8028 29.1643 -17.7584 TIMING: 47992000 CPU: 90182.1, 0.00969478/step Wall: 90182.1, 0.00969478/step, 5.40753 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47992000 1906.0729 10386.1091 6902.0659 92.9016 -81448.8038 503.4926 0.0000 0.0000 24355.5774 -37302.5845 309.5138 -61658.1619 -37126.8246 309.8594 137.3162 146.5982 350985.3582 4.4532 4.8026 PRESSURE: 47992500 -429.466 -14.7571 -231.905 -14.7571 -442.924 -95.86 -231.905 -95.86 -215.744 GPRESSURE: 47992500 -338.554 16.0629 -173.513 -32.3684 -333.439 -0.445127 -256.035 -188.774 -314.769 PRESSAVG: 47992500 -1.50419 75.8241 -13.2197 75.8241 -51.53 -15.3681 -13.2197 -15.3681 -12.4123 GPRESSAVG: 47992500 -1.2603 75.544 -10.916 76.5801 -52.8876 -16.2848 -15.3506 -13.0903 -13.6849 TIMING: 47992500 CPU: 90186.9, 0.0097195/step Wall: 90186.9, 0.0097195/step, 5.41997 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47992500 1879.7017 10359.1397 6924.8749 105.5559 -81265.2692 353.5849 0.0000 0.0000 24285.6064 -37356.8058 308.6246 -61642.4122 -37182.5561 308.9649 -362.7115 -328.9211 351006.7503 -21.8155 -22.6109 LDB: ============= START OF LOAD BALANCING ============== 90193 LDB: ============== END OF LOAD BALANCING =============== 90193 LDB: =============== DONE WITH MIGRATION ================ 90193 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90193.4 LDB: Largest compute 91 load 0.046296 is 14.0% of average load 0.330512 LDB: Average compute 0.012495 is 3.8% of average load 0.330512 LDB: TIME 90193.4 LOAD: AVG 0.330512 MAX 0.359894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90193.4 LOAD: AVG 0.330512 MAX 0.359894 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90193.4 LOAD: AVG 0.330512 MAX 0.349692 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90193.4 LDB: =============== DONE WITH MIGRATION ================ 90193.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47993000 -407.256 -83.2315 525.993 -83.2315 235.679 -463.403 525.993 -463.403 -152.532 GPRESSURE: 47993000 -413.817 -120.248 323.752 -50.6427 140.044 -311.58 474.449 -323.778 26.8869 PRESSAVG: 47993000 46.0938 -11.3424 -39.4442 -11.3424 -33.7716 -30.3871 -39.4442 -30.3871 -4.64053 GPRESSAVG: 47993000 46.1989 -10.9817 -38.9916 -11.1213 -33.7561 -30.6031 -38.7457 -30.1729 -3.71301 TIMING: 47993000 CPU: 90191.8, 0.00973912/step Wall: 90191.8, 0.00973912/step, 5.42956 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47993000 1922.3958 10549.7141 6872.7686 89.3520 -81607.6865 594.1270 0.0000 0.0000 24294.1192 -37285.2098 308.7328 -61579.3290 -37117.3939 309.6257 -108.0362 -82.2954 350025.1814 2.5606 2.9099 PRESSURE: 47993500 -412.265 -294.395 146.35 -294.395 -348.984 -75.6268 146.35 -75.6268 456.365 GPRESSURE: 47993500 -432.108 -326.193 25.8927 -68.577 -230.49 100.201 -97.2047 -256.747 422.571 PRESSAVG: 47993500 47.2721 39.4028 -3.03277 39.4028 -27.0234 7.0978 -3.03277 7.0978 9.7643 GPRESSAVG: 47993500 47.5581 37.4715 -4.38946 39.1719 -24.6792 7.88343 -1.81951 9.1191 9.81897 TIMING: 47993500 CPU: 90196.7, 0.00970424/step Wall: 90196.7, 0.00970424/step, 5.40877 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47993500 1920.4565 10516.9253 6877.1066 82.9377 -81892.4404 869.0833 0.0000 0.0000 24496.1769 -37129.7540 311.3006 -61625.9309 -36958.2869 309.5327 -101.6277 -80.0088 350085.8421 10.0043 10.8993 PRESSURE: 47994000 -281.718 71.9514 -57.7462 71.9514 4.77388 -71.7256 -57.7462 -71.7256 378.587 GPRESSURE: 47994000 -253.623 55.1689 -25.8959 109.875 47.7851 48.1531 -50.5274 -28.7481 379.472 PRESSAVG: 47994000 38.5817 -7.7144 -22.3407 -7.7144 -52.5144 -13.6738 -22.3407 -13.6738 -24.6963 GPRESSAVG: 47994000 38.178 -7.55058 -23.0464 -6.995 -52.7784 -13.3802 -22.4957 -12.4511 -21.7645 TIMING: 47994000 CPU: 90201.5, 0.00970037/step Wall: 90201.5, 0.00970037/step, 5.40526 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47994000 1877.6874 10520.1893 6863.9837 96.5253 -81287.5047 505.3241 0.0000 0.0000 24303.5268 -37120.2682 308.8524 -61423.7950 -36942.0412 309.9448 33.8811 57.8780 351067.5942 -12.8764 -12.1216 PRESSURE: 47994500 426.138 -325.957 62.4649 -325.957 -218.723 -541.47 62.4649 -541.47 -109.494 GPRESSURE: 47994500 468.139 -180.169 -59.2759 -295.966 -356.751 -516.284 104.033 -528.899 17.8579 PRESSAVG: 47994500 85.3912 -25.1328 25.8207 -25.1328 -41.8748 29.2198 25.8207 29.2198 10.2306 GPRESSAVG: 47994500 86.8423 -23.5746 24.9792 -25.6068 -40.6032 29.3169 26.2152 28.5795 8.27398 TIMING: 47994500 CPU: 90206.4, 0.00973711/step Wall: 90206.4, 0.00973711/step, 5.42438 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47994500 1905.3939 10444.6972 6914.9682 76.0142 -81572.0748 704.7772 0.0000 0.0000 24427.2372 -37098.9868 310.4245 -61526.2240 -36928.8433 310.6466 32.6405 43.0822 350110.5243 17.9157 18.1710 LDB: ============= START OF LOAD BALANCING ============== 90208.6 LDB: ============== END OF LOAD BALANCING =============== 90208.6 LDB: =============== DONE WITH MIGRATION ================ 90208.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90209 LDB: Largest compute 2528 load 0.041713 is 12.7% of average load 0.329594 LDB: Average compute 0.012449 is 3.8% of average load 0.329594 LDB: TIME 90209 LOAD: AVG 0.329594 MAX 0.353853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90209 LOAD: AVG 0.329594 MAX 0.353853 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90209 LOAD: AVG 0.329594 MAX 0.348046 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90209 LDB: =============== DONE WITH MIGRATION ================ 90209 Info: useSync: 1 useProxySync: 0 PRESSURE: 47995000 -107.173 151.533 -88.4893 151.533 25.3213 79.2733 -88.4893 79.2733 -374.937 GPRESSURE: 47995000 -120.246 106.93 -122.094 109.49 92.8866 155.601 -113.433 32.9604 -273.052 PRESSAVG: 47995000 -11.798 -19.0137 -3.62634 -19.0137 54.6523 -10.8314 -3.62634 -10.8314 13.5183 GPRESSAVG: 47995000 -11.455 -15.7241 -3.95458 -20.3186 55.3399 -9.84228 -4.47775 -10.7307 13.8127 TIMING: 47995000 CPU: 90211.2, 0.0097341/step Wall: 90211.2, 0.00973411/step, 5.42136 hours remaining, 3952.136719 MB of memory 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 1915.0311 10324.1370 6920.1273 94.0554 -81275.4293 592.4984 0.0000 0.0000 24450.4287 -36979.1514 310.7192 -61429.5801 -36798.7118 310.2945 -152.2627 -100.1372 350880.1528 18.7909 19.2325 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 -133.124 -110.708 198.342 -110.708 43.3638 120.196 198.342 120.196 -392.93 GPRESSURE: 47995500 -137.363 74.3438 190.897 -179.326 -14.8991 143.395 188.36 108.174 -287.319 PRESSAVG: 47995500 18.3352 26.4913 -0.853791 26.4913 -3.41619 -15.943 -0.853791 -15.943 -34.289 GPRESSAVG: 47995500 18.3967 23.4868 -2.17099 23.919 -2.62392 -18.0892 -0.877258 -15.0552 -35.0111 TIMING: 47995500 CPU: 90216.1, 0.00972069/step Wall: 90216.1, 0.00972069/step, 5.41253 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47995500 1991.9620 10365.9367 6878.2829 94.2730 -81519.6479 685.6638 0.0000 0.0000 24584.3281 -36919.2013 312.4208 -61503.5294 -36749.4538 310.4645 -160.8967 -146.5267 350321.2725 -6.4567 -6.4128 PRESSURE: 47996000 -124.253 77.3491 83.384 77.3491 -905.681 198.785 83.384 198.785 -209.953 GPRESSURE: 47996000 -95.1547 -149.161 48.4011 196.411 -854.559 193.853 -88.9871 226.532 -228.416 PRESSAVG: 47996000 37.3647 -53.7098 -43.2651 -53.7098 -9.96186 -13.5316 -43.2651 -13.5316 18.6686 GPRESSAVG: 47996000 35.9725 -54.4126 -41.8848 -51.0824 -9.45894 -13.4295 -43.9201 -13.175 19.9623 TIMING: 47996000 CPU: 90221, 0.00971982/step Wall: 90221, 0.00971982/step, 5.4107 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47996000 1902.7732 10324.2712 6844.5163 88.8078 -81354.9767 450.9112 0.0000 0.0000 24262.8618 -37480.8351 308.3356 -61743.6969 -37294.1439 310.1707 -413.2956 -392.7097 350155.7702 15.3572 15.4919 LDB: ============= START OF LOAD BALANCING ============== 90224.1 LDB: ============== END OF LOAD BALANCING =============== 90224.1 LDB: =============== DONE WITH MIGRATION ================ 90224.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90224.5 LDB: Largest compute 91 load 0.046397 is 14.1% of average load 0.329648 LDB: Average compute 0.012496 is 3.8% of average load 0.329648 LDB: TIME 90224.5 LOAD: AVG 0.329648 MAX 0.366691 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90224.5 LOAD: AVG 0.329648 MAX 0.366691 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90224.5 LOAD: AVG 0.329648 MAX 0.349233 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90224.5 LDB: =============== DONE WITH MIGRATION ================ 90224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47996500 171.321 166.59 -153.792 166.59 -75.3807 -165.197 -153.792 -165.197 330.86 GPRESSURE: 47996500 240.413 329.026 -50.5565 247.989 -207.485 -104.138 -103.083 -47.1996 482.559 PRESSAVG: 47996500 84.2844 12.9783 -1.78635 12.9783 -69.3241 12.8772 -1.78635 12.8772 -30.2933 GPRESSAVG: 47996500 83.5856 13.4506 -0.52605 12.8269 -70.775 12.5864 -0.0427649 14.5589 -30.3255 TIMING: 47996500 CPU: 90225.8, 0.00975087/step Wall: 90225.8, 0.00975087/step, 5.42663 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47996500 1841.5482 10419.0402 6885.9067 78.2501 -81554.3447 454.7914 0.0000 0.0000 24332.7937 -37542.0144 309.2243 -61874.8081 -37361.5231 308.9911 142.2670 171.8289 349196.7005 -5.1110 -5.8383 PRESSURE: 47997000 330.761 414.171 -295.033 414.171 173.571 183.98 -295.033 183.98 388.114 GPRESSURE: 47997000 381.416 298.785 -221.401 361.637 170.429 246.324 -143.177 193.694 392.747 PRESSAVG: 47997000 50.0559 29.7601 -33.4207 29.7601 -14.6346 -2.00609 -33.4207 -2.00609 -6.20922 GPRESSAVG: 47997000 51.2687 30.7131 -30.716 28.0913 -14.6278 -0.883471 -33.2835 -2.12314 -5.83177 TIMING: 47997000 CPU: 90230.7, 0.00977716/step Wall: 90230.7, 0.00977716/step, 5.4399 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47997000 1855.4621 10454.5264 6924.5294 114.1410 -81450.6336 456.1884 0.0000 0.0000 24238.7924 -37406.9939 308.0297 -61645.7863 -37227.5125 308.0843 297.4818 314.8638 348367.7744 9.7374 10.2697 PRESSURE: 47997500 -689.046 38.9055 149.738 38.9055 127.829 216.879 149.738 216.879 55.9531 GPRESSURE: 47997500 -614.098 23.5081 201.829 5.86032 149.159 310.755 -24.6217 60.31 26.0494 PRESSAVG: 47997500 -37.4598 74.5622 -12.149 74.5622 20.9516 52.5047 -12.149 52.5047 4.56526 GPRESSAVG: 47997500 -36.9055 74.2165 -13.7209 74.064 20.1494 51.8788 -11.1141 53.1571 6.47712 TIMING: 47997500 CPU: 90235.6, 0.00975418/step Wall: 90235.6, 0.00975418/step, 5.42576 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47997500 1895.0258 10502.9891 6902.6251 91.8915 -81547.9478 566.9312 0.0000 0.0000 24400.1758 -37188.3092 310.0806 -61588.4850 -37000.3668 309.0459 -168.4213 -146.2967 350307.8085 -3.9810 -3.4263 LDB: ============= START OF LOAD BALANCING ============== 90239.7 LDB: ============== END OF LOAD BALANCING =============== 90239.7 LDB: =============== DONE WITH MIGRATION ================ 90239.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90240.1 LDB: Largest compute 91 load 0.043578 is 13.2% of average load 0.329733 LDB: Average compute 0.012406 is 3.8% of average load 0.329733 LDB: TIME 90240.1 LOAD: AVG 0.329733 MAX 0.3548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90240.1 LOAD: AVG 0.329733 MAX 0.3548 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90240.1 LOAD: AVG 0.329733 MAX 0.349044 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90240.1 LDB: =============== DONE WITH MIGRATION ================ 90240.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47998000 298.221 303.55 -40.0436 303.55 16.4978 372.075 -40.0436 372.075 -69.5216 GPRESSURE: 47998000 407.496 112.737 -37.8938 -14.3819 83.5563 491.179 0.290887 440.704 -141.934 PRESSAVG: 47998000 -48.796 41.4223 53.1799 41.4223 24.4266 -39.9907 53.1799 -39.9907 -3.83482 GPRESSAVG: 47998000 -48.2296 42.2693 52.1857 38.9286 23.3688 -38.3028 50.0533 -38.5616 -3.2188 TIMING: 47998000 CPU: 90240.5, 0.00972458/step Wall: 90240.5, 0.00972458/step, 5.40794 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47998000 1911.3362 10412.0516 6906.8604 87.8803 -81700.9964 842.8066 0.0000 0.0000 24672.4420 -36867.6192 313.5406 -61540.0612 -36680.2376 311.0424 81.7323 116.3729 349976.4749 -9.4014 -9.3599 PRESSURE: 47998500 562.726 152.709 -25.8305 152.709 432.132 -58.8057 -25.8305 -58.8057 215.195 GPRESSURE: 47998500 584.158 38.6913 -35.6954 86.8762 554.783 -108.392 -160.033 54.7862 132.412 PRESSAVG: 47998500 -34.1783 55.5909 -34.4399 55.5909 57.2633 3.74168 -34.4399 3.74168 8.54778 GPRESSAVG: 47998500 -36.0507 54.6126 -34.8294 56.2022 57.8684 4.85038 -34.6471 4.07899 8.33738 TIMING: 47998500 CPU: 90245.3, 0.00972914/step Wall: 90245.3, 0.00972914/step, 5.40913 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47998500 1855.3576 10476.8961 6908.8981 97.7670 -81968.6730 1065.1541 0.0000 0.0000 24549.8623 -37014.7378 311.9828 -61564.6001 -36835.5852 311.5748 403.3513 423.7843 350023.9698 10.5443 10.0517 PRESSURE: 47999000 390.143 -105.73 -125.167 -105.73 322.647 -136.918 -125.167 -136.918 170.361 GPRESSURE: 47999000 463.522 -74.1358 -65.3584 -59.7568 375.964 70.1116 -16.5781 -170.481 119.356 PRESSAVG: 47999000 6.99439 30.4917 -35.6573 30.4917 31.704 -20.5664 -35.6573 -20.5664 -13.7324 GPRESSAVG: 47999000 6.0773 30.0588 -36.8697 29.1164 32.6323 -21.0477 -34.4668 -22.1399 -12.9528 TIMING: 47999000 CPU: 90250.2, 0.00966875/step Wall: 90250.2, 0.00966875/step, 5.37421 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47999000 1905.2704 10469.4532 6874.1807 87.4196 -81523.0059 704.4258 0.0000 0.0000 24464.6523 -37017.6039 310.9000 -61482.2562 -36842.4982 310.3423 294.3835 319.6139 350516.7183 8.3220 8.5856 LDB: ============= START OF LOAD BALANCING ============== 90255.3 LDB: ============== END OF LOAD BALANCING =============== 90255.3 LDB: =============== DONE WITH MIGRATION ================ 90255.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90255.7 LDB: Largest compute 132 load 0.043838 is 13.3% of average load 0.329984 LDB: Average compute 0.012466 is 3.8% of average load 0.329984 LDB: TIME 90255.7 LOAD: AVG 0.329984 MAX 0.354657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90255.7 LOAD: AVG 0.329984 MAX 0.354657 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90255.7 LOAD: AVG 0.329984 MAX 0.349125 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90255.7 LDB: =============== DONE WITH MIGRATION ================ 90255.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47999500 188.608 145.334 104.028 145.334 104.321 -221.413 104.028 -221.413 167.885 GPRESSURE: 47999500 310.393 228.299 246.875 203.523 31.0735 -33.5122 252.936 -353.892 166.834 PRESSAVG: 47999500 -19.8788 25.1702 40.9419 25.1702 -27.0408 -22.9522 40.9419 -22.9522 12.0117 GPRESSAVG: 47999500 -17.365 24.397 42.3441 25.639 -26.8465 -23.7433 40.6108 -22.2616 10.0433 TIMING: 47999500 CPU: 90255, 0.0097404/step Wall: 90255, 0.0097404/step, 5.41269 hours remaining, 3952.136719 MB of memory in use. ENERGY: 47999500 1877.1728 10372.3501 6922.0595 95.5738 -81474.0190 618.1873 0.0000 0.0000 24424.1527 -37164.5230 310.3853 -61588.6757 -36980.5978 310.4676 153.6044 169.4336 350557.1945 -11.6360 -11.3894 PRESSURE: 48000000 250.225 166.863 299.918 166.863 244.365 374.29 299.918 374.29 25.8384 GPRESSURE: 48000000 195.232 130.738 302.101 148.765 181.965 386.892 199.216 175.065 196.913 PRESSAVG: 48000000 -22.8142 32.6479 13.2407 32.6479 33.5089 -15.8637 13.2407 -15.8637 12.3977 GPRESSAVG: 48000000 -22.5368 33.1946 12.7434 32.1592 32.8727 -14.6165 13.8339 -17.3548 12.6203 TIMING: 48000000 CPU: 90259.9, 0.00974052/step Wall: 90259.9, 0.00974052/step, 5.4114 hours remaining, 3952.136719 MB of memory 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 1922.1407 10476.4199 6948.2221 90.9071 -81447.4744 624.9506 0.0000 0.0000 24357.1643 -37027.6697 309.5340 -61384.8340 -36841.2160 310.5329 173.4761 191.3702 350520.0388 7.6974 7.6521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000000 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: 48000500 -271.189 107.311 -174.365 107.311 601.343 348.62 -174.365 348.62 -215.229 GPRESSURE: 48000500 -234.709 -27.8177 -107.199 28.0028 441.708 234.287 -137.054 362.139 -42.8885 PRESSAVG: 48000500 -70.3801 -16.5443 77.7156 -16.5443 9.69426 -32.8911 77.7156 -32.8911 -18.3966 GPRESSAVG: 48000500 -69.9815 -15.4616 79.3923 -16.6074 7.5717 -33.9639 75.8779 -35.8998 -17.8807 TIMING: 48000500 CPU: 90264.8, 0.00970791/step Wall: 90264.8, 0.00970791/step, 5.39194 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48000500 1968.3358 10553.1688 6933.1945 99.1911 -81760.8303 699.7218 0.0000 0.0000 24402.1792 -37105.0392 310.1061 -61507.2184 -36941.0788 310.7361 38.3081 54.7034 350060.4886 -26.3608 -26.7635 LDB: ============= START OF LOAD BALANCING ============== 90270.8 LDB: ============== END OF LOAD BALANCING =============== 90270.8 LDB: =============== DONE WITH MIGRATION ================ 90270.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90271.2 LDB: Largest compute 2514 load 0.043220 is 13.1% of average load 0.330035 LDB: Average compute 0.012493 is 3.8% of average load 0.330035 LDB: TIME 90271.2 LOAD: AVG 0.330035 MAX 0.355544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90271.2 LOAD: AVG 0.330035 MAX 0.355544 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90271.2 LOAD: AVG 0.330035 MAX 0.349561 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90271.2 LDB: =============== DONE WITH MIGRATION ================ 90271.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48001000 53.6603 300.937 -205.595 300.937 -515.967 189.517 -205.595 189.517 350.75 GPRESSURE: 48001000 127.989 135.334 -109.83 291.575 -360.719 161.248 -329.889 249.528 270.864 PRESSAVG: 48001000 -3.04104 46.4131 -24.9111 46.4131 2.78606 28.1012 -24.9111 28.1012 11.5189 GPRESSAVG: 48001000 -2.89683 45.3673 -25.9977 47.3925 2.47744 30.2884 -24.5973 26.8594 11.291 TIMING: 48001000 CPU: 90269.6, 0.00972896/step Wall: 90269.6, 0.00972896/step, 5.40228 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48001000 1903.5418 10489.2509 6885.3684 84.9184 -81444.5361 538.0957 0.0000 0.0000 24418.2803 -37125.0806 310.3107 -61543.3609 -36951.7043 310.1161 -37.1856 12.7111 351004.3258 3.7546 3.6239 PRESSURE: 48001500 566.255 -319.373 97.8906 -319.373 643.176 -135.928 97.8906 -135.928 210.805 GPRESSURE: 48001500 545.416 -293.906 114.263 -252.841 455.769 -253.377 121.718 -168.573 368.583 PRESSAVG: 48001500 -40.4674 53.3244 46.7483 53.3244 57.2003 25.8382 46.7483 25.8382 10.7273 GPRESSAVG: 48001500 -40.9826 52.3597 48.6697 51.5915 57.4826 24.0311 46.1009 25.5083 12.0718 TIMING: 48001500 CPU: 90274.5, 0.00984196/step Wall: 90274.5, 0.00984196/step, 5.46365 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48001500 1883.5195 10407.9192 6879.3290 90.7706 -81311.1641 637.0903 0.0000 0.0000 24532.4973 -36880.0382 311.7622 -61412.5355 -36694.1382 311.0045 473.4120 456.5895 349985.7732 9.1534 9.5239 PRESSURE: 48002000 327.456 21.2102 144.476 21.2102 -111.1 181.838 144.476 181.838 665.279 GPRESSURE: 48002000 341.636 49.0283 149.399 -36.4506 32.5191 244.046 214.077 93.225 530.454 PRESSAVG: 48002000 -20.1685 10.9755 -11.1025 10.9755 -10.2144 24.4575 -11.1025 24.4575 14.5451 GPRESSAVG: 48002000 -20.2724 10.2907 -11.4383 11.6731 -9.48427 25.179 -9.62271 23.7223 14.7393 TIMING: 48002000 CPU: 90279.4, 0.00976087/step Wall: 90279.4, 0.00976088/step, 5.41729 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48002000 1882.7048 10439.2641 6868.6016 84.8402 -81672.1087 857.0271 0.0000 0.0000 24350.8975 -37188.7734 309.4544 -61539.6709 -37017.0366 310.4162 293.8783 301.5363 350304.9665 -5.2793 -5.0058 PRESSURE: 48002500 -145.704 -60.4054 49.0726 -60.4054 -525.222 75.6104 49.0726 75.6104 -94.5002 GPRESSURE: 48002500 -208.643 -166.077 42.3995 -74.2278 -477.69 146.832 5.75496 9.81365 -52.8625 PRESSAVG: 48002500 58.879 7.76198 -7.75319 7.76198 -54.8352 4.66294 -7.75319 4.66294 20.7083 GPRESSAVG: 48002500 60.0116 5.24287 -9.01659 8.92342 -55.6089 5.80358 -5.76725 4.02213 21.9721 TIMING: 48002500 CPU: 90284.3, 0.00983582/step Wall: 90284.3, 0.00983582/step, 5.45751 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48002500 2003.5912 10428.8929 6902.9268 98.4177 -81381.7118 681.7927 0.0000 0.0000 23997.2143 -37268.8762 304.9597 -61266.0905 -37092.8727 309.4072 -255.1419 -246.3985 350372.5566 8.2507 8.7916 LDB: ============= START OF LOAD BALANCING ============== 90286.5 LDB: ============== END OF LOAD BALANCING =============== 90286.5 LDB: =============== DONE WITH MIGRATION ================ 90286.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90286.9 LDB: Largest compute 95 load 0.045188 is 13.7% of average load 0.328824 LDB: Average compute 0.012480 is 3.8% of average load 0.328824 LDB: TIME 90286.9 LOAD: AVG 0.328824 MAX 0.363978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90286.9 LOAD: AVG 0.328824 MAX 0.363978 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90286.9 LOAD: AVG 0.328824 MAX 0.34829 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90286.9 LDB: =============== DONE WITH MIGRATION ================ 90286.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48003000 -175.78 355.749 -180.369 355.749 149.778 -245.636 -180.369 -245.636 222.766 GPRESSURE: 48003000 -75.7072 330.223 -36.9341 411.208 256.47 -25.2254 -11.1877 -170.774 126.069 PRESSAVG: 48003000 54.7402 -8.72466 18.1453 -8.72466 15.1736 -49.0064 18.1453 -49.0064 -34.895 GPRESSAVG: 48003000 54.7892 -8.17997 16.5281 -8.17373 16.8719 -46.9001 17.4132 -48.2375 -37.1691 TIMING: 48003000 CPU: 90289.2, 0.00977132/step Wall: 90289.2, 0.00977133/step, 5.42037 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48003000 1894.3200 10381.9309 6913.2646 100.0074 -81273.3581 641.4496 0.0000 0.0000 24462.9296 -36879.4560 310.8781 -61342.3856 -36695.1182 310.5575 65.5881 102.2772 350260.7767 11.6729 11.4973 PRESSURE: 48003500 -115.28 -56.8036 -114.281 -56.8036 565.492 -207.929 -114.281 -207.929 442.704 GPRESSURE: 48003500 -108.348 146.961 -68.1619 -125.042 538.997 -389.84 -99.2971 -208.796 485.757 PRESSAVG: 48003500 -56.3389 75.4754 81.8795 75.4754 93.6723 9.45501 81.8795 9.45501 -10.7895 GPRESSAVG: 48003500 -56.3374 77.4686 84.3741 73.9009 94.3639 8.28495 79.2858 8.21259 -9.12752 TIMING: 48003500 CPU: 90294.1, 0.00968821/step Wall: 90294.1, 0.00968821/step, 5.37292 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48003500 1911.5253 10497.8328 6923.2294 80.7417 -81527.6161 696.4192 0.0000 0.0000 24730.6200 -36687.2477 314.2799 -61417.8677 -36513.1502 311.5536 297.6386 305.4690 349676.6726 8.8480 9.6330 PRESSURE: 48004000 235.557 -18.2857 23.2779 -18.2857 -164.091 -251.9 23.2779 -251.9 248.121 GPRESSURE: 48004000 193.557 73.1653 149.398 -11.5411 -82.7354 -258.364 9.80281 -388.473 262.525 PRESSAVG: 48004000 39.3756 72.7925 61.1761 72.7925 13.0349 -19.1169 61.1761 -19.1169 20.0231 GPRESSAVG: 48004000 37.7492 71.7681 59.4611 74.3183 14.2427 -18.1971 62.3609 -21.1651 19.7149 TIMING: 48004000 CPU: 90298.9, 0.00970611/step Wall: 90298.9, 0.00970611/step, 5.3815 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48004000 1930.8354 10445.9426 6993.7134 79.4953 -81227.1805 658.3405 0.0000 0.0000 24260.0617 -36858.7916 308.3000 -61118.8533 -36682.8015 311.2600 106.5288 124.4489 351424.3831 24.1445 23.9023 LDB: ============= START OF LOAD BALANCING ============== 90302.1 LDB: ============== END OF LOAD BALANCING =============== 90302.1 LDB: =============== DONE WITH MIGRATION ================ 90302.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90302.5 LDB: Largest compute 95 load 0.042855 is 13.0% of average load 0.329119 LDB: Average compute 0.012426 is 3.8% of average load 0.329119 LDB: TIME 90302.5 LOAD: AVG 0.329119 MAX 0.354817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90302.5 LOAD: AVG 0.329119 MAX 0.354817 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90302.5 LOAD: AVG 0.329119 MAX 0.348261 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90302.5 LDB: =============== DONE WITH MIGRATION ================ 90302.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48004500 132.287 -13.7539 32.2726 -13.7539 -289.448 -261.721 32.2726 -261.721 -17.3985 GPRESSURE: 48004500 52.8133 189.529 9.11688 -64.6092 -213.077 -216.743 147.377 -309.84 62.2355 PRESSAVG: 48004500 -7.03446 46.413 108.182 46.413 8.3676 9.36673 108.182 9.36673 40.4107 GPRESSAVG: 48004500 -4.79325 49.1068 108.139 45.4881 5.7549 10.3045 107.104 10.7701 42.394 TIMING: 48004500 CPU: 90303.8, 0.00973868/step Wall: 90303.8, 0.00973868/step, 5.39821 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48004500 1887.9969 10489.4727 6937.0330 90.0767 -81461.6068 732.9976 0.0000 0.0000 24154.3430 -37169.6868 306.9565 -61324.0299 -36993.3698 309.7624 -58.1867 -32.6761 350077.8034 13.9146 14.4519 PRESSURE: 48005000 -44.5055 -173.652 -5.70409 -173.652 -8.99109 114.281 -5.70409 114.281 -297.809 GPRESSURE: 48005000 24.8168 -256.005 -104.845 -75.8862 -93.2715 -8.31514 -34.531 52.191 -258.483 PRESSAVG: 48005000 -15.4305 58.1817 21.8296 58.1817 33.5539 15.3668 21.8296 15.3668 -19.7558 GPRESSAVG: 48005000 -14.2996 54.3634 21.1088 60.3915 33.556 15.9529 23.5051 15.0498 -20.5976 TIMING: 48005000 CPU: 90308.6, 0.0096878/step Wall: 90308.6, 0.00968779/step, 5.36865 hours remaining, 3952.136719 MB of memory 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 1921.7905 10448.9763 6872.3790 84.4268 -81359.8241 524.9856 0.0000 0.0000 24318.9463 -37188.3197 309.0483 -61507.2660 -37010.7184 309.7006 -117.1018 -108.9793 349700.5957 -0.5441 -0.4471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48005000 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: 48005500 -113.983 270.98 -197.427 270.98 -134.575 -138.752 -197.427 -138.752 35.8947 GPRESSURE: 48005500 0.0966113 433.284 -217.371 389.006 -77.997 -136.523 -170.024 -78.4171 -9.49547 PRESSAVG: 48005500 63.4263 6.69822 37.9581 6.69822 -61.5422 -21.2966 37.9581 -21.2966 34.9627 GPRESSAVG: 48005500 63.5403 8.54442 35.4441 5.12588 -64.0069 -20.3228 36.6058 -20.552 36.2175 TIMING: 48005500 CPU: 90313.5, 0.00979669/step Wall: 90313.5, 0.00979669/step, 5.42764 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48005500 1940.8951 10418.9558 6920.1513 92.9216 -81550.2862 772.3060 0.0000 0.0000 24460.1385 -36944.9178 310.8426 -61405.0563 -36764.2739 311.0721 -70.8877 -29.1319 348407.2354 12.2823 11.9170 LDB: ============= START OF LOAD BALANCING ============== 90317.7 LDB: ============== END OF LOAD BALANCING =============== 90317.7 LDB: =============== DONE WITH MIGRATION ================ 90317.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90318.1 LDB: Largest compute 2515 load 0.043092 is 13.0% of average load 0.331862 LDB: Average compute 0.012515 is 3.8% of average load 0.331862 LDB: TIME 90318.1 LOAD: AVG 0.331862 MAX 0.35584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90318.1 LOAD: AVG 0.331862 MAX 0.35584 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90318.1 LOAD: AVG 0.331862 MAX 0.351067 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90318.1 LDB: =============== DONE WITH MIGRATION ================ 90318.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48006000 -543.844 267.085 -204.332 267.085 -183.067 -12.1056 -204.332 -12.1056 582.533 GPRESSURE: 48006000 -585.32 48.5442 -116.276 251.814 -63.0294 -26.9916 -74.3168 53.0867 541.634 PRESSAVG: 48006000 52.4199 26.1478 49.5876 26.1478 -41.4517 46.2294 49.5876 46.2294 3.902 GPRESSAVG: 48006000 54.5918 25.5748 50.5815 26.7855 -41.469 44.5061 48.9203 47.8664 2.65912 TIMING: 48006000 CPU: 90318.4, 0.00978707/step Wall: 90318.4, 0.00978707/step, 5.42095 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48006000 1991.6597 10423.2612 6897.3171 104.9357 -81524.3983 521.5084 0.0000 0.0000 24641.0592 -36944.6571 313.1418 -61585.7163 -36764.0848 311.1622 -48.1262 -35.5718 348264.7419 4.9567 5.2606 PRESSURE: 48006500 497.256 86.4577 -74.1815 86.4577 -139.825 -135.357 -74.1815 -135.357 671.146 GPRESSURE: 48006500 460.163 -30.24 -28.4244 10.6472 -9.72564 -1.95696 47.5281 -204.149 651.86 PRESSAVG: 48006500 1.98102 1.48406 19.0509 1.48406 1.20121 36.0083 19.0509 36.0083 -16.8247 GPRESSAVG: 48006500 1.11667 1.45909 19.3367 1.94872 1.91829 35.8209 16.959 34.8945 -18.0281 TIMING: 48006500 CPU: 90323.3, 0.00974661/step Wall: 90323.3, 0.00974661/step, 5.39718 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48006500 1875.3087 10458.3207 6880.3669 104.4841 -81755.1175 731.8796 0.0000 0.0000 24591.7528 -37113.0047 312.5152 -61704.7575 -36917.9687 311.5077 342.8591 367.4325 349093.7411 -4.5475 -4.9977 PRESSURE: 48007000 496.625 83.466 -110.535 83.466 95.6064 76.4598 -110.535 76.4598 258.314 GPRESSURE: 48007000 407.834 98.2144 -68.316 89.022 145.929 -82.8208 7.73518 60.1533 324.864 PRESSAVG: 48007000 19.2994 -15.3477 -27.6302 -15.3477 17.9672 63.4077 -27.6302 63.4077 6.3243 GPRESSAVG: 48007000 18.9971 -17.3784 -29.5351 -14.7336 17.9022 64.859 -27.3422 64.0312 8.54716 TIMING: 48007000 CPU: 90328.2, 0.00973857/step Wall: 90328.2, 0.00973857/step, 5.39138 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48007000 1899.4723 10470.9403 6950.7288 84.9298 -81504.9101 749.4572 0.0000 0.0000 24222.9126 -37126.4690 307.8279 -61349.3817 -36956.7770 310.7112 283.5153 292.8755 350083.3599 14.5303 15.1488 LDB: ============= START OF LOAD BALANCING ============== 90333.3 LDB: ============== END OF LOAD BALANCING =============== 90333.3 LDB: =============== DONE WITH MIGRATION ================ 90333.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90333.7 LDB: Largest compute 2527 load 0.044968 is 13.6% of average load 0.330729 LDB: Average compute 0.012469 is 3.8% of average load 0.330729 LDB: TIME 90333.7 LOAD: AVG 0.330729 MAX 0.355646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90333.7 LOAD: AVG 0.330729 MAX 0.355646 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90333.7 LOAD: AVG 0.330729 MAX 0.349317 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90333.7 LDB: =============== DONE WITH MIGRATION ================ 90333.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48007500 -44.551 -223.852 -153.836 -223.852 239.975 226.068 -153.836 226.068 434.078 GPRESSURE: 48007500 137.115 -111.141 -30.8129 -333.343 130.95 323.083 -320.364 368.405 451.5 PRESSAVG: 48007500 9.10543 52.0037 27.5314 52.0037 -37.3374 34.6581 27.5314 34.6581 37.014 GPRESSAVG: 48007500 12.0389 54.397 28.2552 51.9849 -38.7817 33.221 28.1679 35.928 37.8421 TIMING: 48007500 CPU: 90333, 0.00971733/step Wall: 90333, 0.00971733/step, 5.37827 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48007500 1869.6473 10546.3227 6941.6073 97.8927 -81557.6097 657.9740 0.0000 0.0000 24336.6824 -37107.4833 309.2737 -61444.1657 -36930.5090 309.6032 209.8337 239.8553 351094.8516 2.9274 3.6998 PRESSURE: 48008000 -114.906 40.8 140.734 40.8 -259.166 238.076 140.734 238.076 -355.616 GPRESSURE: 48008000 -106.404 74.1026 118.497 76.913 -223.283 286.786 255.688 176.871 -304.662 PRESSAVG: 48008000 3.49214 -22.7161 25.3079 -22.7161 34.2595 19.8067 25.3079 19.8067 -8.98146 GPRESSAVG: 48008000 3.71786 -25.5722 25.0621 -22.5846 35.0511 20.4272 26.5198 17.1301 -8.92594 TIMING: 48008000 CPU: 90337.9, 0.00974818/step Wall: 90337.9, 0.00974818/step, 5.39399 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48008000 1973.6292 10372.8027 6933.7713 94.7067 -81158.0172 412.8787 0.0000 0.0000 24271.8258 -37098.4029 308.4495 -61370.2287 -36926.1082 311.0367 -243.2292 -211.4497 350575.7433 9.5900 9.9477 PRESSURE: 48008500 858.017 -10.2763 -366.888 -10.2763 242.335 -92.9855 -366.888 -92.9855 416.219 GPRESSURE: 48008500 823.021 -66.8942 -369.787 -48.2109 180.753 -204.451 -393.368 -209.862 580.826 PRESSAVG: 48008500 34.615 -24.133 -12.5134 -24.133 -65.183 36.2515 -12.5134 36.2515 -12.9139 GPRESSAVG: 48008500 34.2937 -24.6777 -13.7243 -25.0346 -67.0185 35.996 -11.0727 37.5005 -11.8456 TIMING: 48008500 CPU: 90342.8, 0.00970459/step Wall: 90342.8, 0.00970458/step, 5.36852 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48008500 1913.5868 10434.5023 6923.2300 79.6179 -81692.4857 718.9774 0.0000 0.0000 24309.3238 -37313.2476 308.9261 -61622.5714 -37128.8837 309.5881 505.5236 528.1999 348727.6239 -14.4939 -14.8568 LDB: ============= START OF LOAD BALANCING ============== 90348.8 LDB: ============== END OF LOAD BALANCING =============== 90348.8 LDB: =============== DONE WITH MIGRATION ================ 90348.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90349.2 LDB: Largest compute 91 load 0.042388 is 12.8% of average load 0.330750 LDB: Average compute 0.012487 is 3.8% of average load 0.330750 LDB: TIME 90349.2 LOAD: AVG 0.33075 MAX 0.350672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90349.2 LOAD: AVG 0.33075 MAX 0.350672 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90349.2 LOAD: AVG 0.33075 MAX 0.35008 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90349.2 LDB: =============== DONE WITH MIGRATION ================ 90349.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48009000 359.391 51.7154 28.2989 51.7154 863.654 507.363 28.2989 507.363 157.287 GPRESSURE: 48009000 357.759 115.969 -22.8729 56.2293 812.365 326.926 -85.7675 369.087 254.041 PRESSAVG: 48009000 38.3121 4.26581 51.0662 4.26581 -31.9769 33.6495 51.0662 33.6495 -19.1991 GPRESSAVG: 48009000 38.2351 5.47237 51.1842 4.77127 -30.7698 35.4303 51.8587 33.3699 -18.3799 TIMING: 48009000 CPU: 90347.6, 0.0097167/step Wall: 90347.6, 0.0097167/step, 5.37388 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48009000 1869.2055 10364.2427 6895.0443 94.1181 -81546.9874 668.6370 0.0000 0.0000 24339.8163 -37315.9235 309.3136 -61655.7398 -37134.0254 308.9344 460.1106 474.7217 349235.7298 -4.2880 -3.6382 PRESSURE: 48009500 -165.644 207.415 72.4835 207.415 -492.355 -149.406 72.4835 -149.406 -79.056 GPRESSURE: 48009500 -77.8775 126.281 136.633 256.783 -433.609 -79.6476 -12.1124 -58.6284 -146.505 PRESSAVG: 48009500 15.6464 14.7921 -29.2151 14.7921 -4.40382 11.8605 -29.2151 11.8605 28.7329 GPRESSAVG: 48009500 17.1213 12.1468 -28.9035 16.1847 -4.58952 11.1531 -28.7675 13.0444 27.0304 TIMING: 48009500 CPU: 90352.5, 0.00970636/step Wall: 90352.5, 0.00970636/step, 5.36681 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48009500 1957.8069 10366.2119 6883.4638 90.6213 -81572.1658 549.4068 0.0000 0.0000 24316.0150 -37408.6401 309.0111 -61724.6551 -37234.5135 308.7604 -245.6850 -219.3305 349147.7029 13.3252 13.1874 PRESSURE: 48010000 -348.319 -118.435 281.594 -118.435 -729.105 232.281 281.594 232.281 -552.494 GPRESSURE: 48010000 -307.799 -29.4443 280.591 8.82506 -784.16 160.248 183.685 268.697 -475.585 PRESSAVG: 48010000 -12.3836 -51.1568 9.78316 -51.1568 -61.9515 -25.013 9.78316 -25.013 12.8157 GPRESSAVG: 48010000 -11.7086 -51.2853 9.43803 -51.4278 -61.0432 -26.7943 9.22635 -23.3415 11.9811 TIMING: 48010000 CPU: 90357.3, 0.00974592/step Wall: 90357.3, 0.00974592/step, 5.38733 hours remaining, 3952.136719 MB of memory 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 1892.2893 10335.7990 6908.6808 83.9185 -81596.6333 479.5160 0.0000 0.0000 24396.4452 -37499.9845 310.0332 -61896.4297 -37315.7353 309.0931 -543.3059 -522.5148 348728.3064 -20.5065 -20.2569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48010000 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: 48010500 36.5482 -470.933 79.8952 -470.933 -173.052 34.8007 79.8952 34.8007 174.081 GPRESSURE: 48010500 24.6091 -231.538 -31.9536 -312.519 -115.404 88.6974 36.5598 95.4628 152.072 PRESSAVG: 48010500 53.7512 -65.388 12.7756 -65.388 -55.3175 42.8292 12.7756 42.8292 0.110606 GPRESSAVG: 48010500 52.8496 -65.3337 12.675 -65.0269 -55.4783 42.412 11.3338 42.5378 0.0380155 TIMING: 48010500 CPU: 90362.2, 0.00979093/step Wall: 90362.2, 0.00979093/step, 5.41085 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48010500 1860.4721 10366.3741 6899.0464 93.7396 -82011.1910 948.7787 0.0000 0.0000 24596.6875 -37246.0927 312.5779 -61842.7802 -37061.3960 309.5724 12.5258 20.4259 349765.8546 -0.4852 -0.8636 LDB: ============= START OF LOAD BALANCING ============== 90364.4 LDB: ============== END OF LOAD BALANCING =============== 90364.4 LDB: =============== DONE WITH MIGRATION ================ 90364.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90364.8 LDB: Largest compute 2515 load 0.047296 is 14.3% of average load 0.331495 LDB: Average compute 0.012488 is 3.8% of average load 0.331495 LDB: TIME 90364.8 LOAD: AVG 0.331495 MAX 0.359085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90364.8 LOAD: AVG 0.331495 MAX 0.359085 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90364.8 LOAD: AVG 0.331495 MAX 0.350602 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90364.8 LDB: =============== DONE WITH MIGRATION ================ 90364.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48011000 -514.969 498.147 267.907 498.147 -1000.26 -202.456 267.907 -202.456 57.4162 GPRESSURE: 48011000 -473.145 378.458 152.421 405.446 -844.849 -9.15432 228.823 -120.808 -52.0149 PRESSAVG: 48011000 44.259 0.578825 31.5294 0.578825 -38.8354 54.5492 31.5294 54.5492 -18.0725 GPRESSAVG: 48011000 44.2894 -1.88738 31.0981 -0.339611 -38.5005 53.8053 31.2962 54.316 -18.4403 TIMING: 48011000 CPU: 90367.1, 0.00969624/step Wall: 90367.1, 0.00969624/step, 5.35717 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48011000 1929.4116 10372.5758 6925.2201 97.1256 -81278.3811 378.9640 0.0000 0.0000 24224.3620 -37350.7220 307.8463 -61575.0840 -37166.2985 310.4982 -485.9392 -456.6699 351398.3883 -4.2163 -4.2171 PRESSURE: 48011500 27.8953 -283.38 -148.428 -283.38 -218.083 -176.221 -148.428 -176.221 -352.407 GPRESSURE: 48011500 192.113 -358.915 33.001 -265.491 -286.668 -227.652 -162.684 -181.55 -413.7 PRESSAVG: 48011500 5.46267 -20.2294 17.8357 -20.2294 3.95018 -38.8159 17.8357 -38.8159 5.41731 GPRESSAVG: 48011500 5.52977 -20.1524 18.0162 -18.2526 4.80415 -38.4835 19.3261 -38.897 4.10526 TIMING: 48011500 CPU: 90371.9, 0.00966893/step Wall: 90371.9, 0.00966893/step, 5.34074 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48011500 1942.7750 10397.9373 6943.9069 86.6098 -81538.5033 693.5122 0.0000 0.0000 24409.7594 -37064.0027 310.2024 -61473.7621 -36887.7930 309.4776 -180.8650 -169.4182 350198.4595 4.9434 4.8131 PRESSURE: 48012000 730.156 -92.2725 132.154 -92.2725 377.442 -54.445 132.154 -54.445 118.237 GPRESSURE: 48012000 647.729 -48.0142 170.56 -224.244 498.674 -218.069 392.78 -87.8105 141.584 PRESSAVG: 48012000 89.6756 -78.7518 11.804 -78.7518 -24.0552 4.05375 11.804 4.05375 -16.0724 GPRESSAVG: 48012000 90.5687 -76.45 11.4325 -80.8269 -24.4088 5.0303 11.6273 2.5291 -17.5222 TIMING: 48012000 CPU: 90376.8, 0.00971631/step Wall: 90376.8, 0.00971631/step, 5.36556 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48012000 1889.2574 10346.0817 6939.7200 90.4519 -81701.8702 904.6191 0.0000 0.0000 24465.3826 -37066.3575 310.9093 -61531.7401 -36890.2900 311.4691 408.6116 429.3291 349729.5242 16.5160 16.2126 LDB: ============= START OF LOAD BALANCING ============== 90379.9 LDB: ============== END OF LOAD BALANCING =============== 90379.9 LDB: =============== DONE WITH MIGRATION ================ 90379.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90380.3 LDB: Largest compute 2522 load 0.046152 is 14.0% of average load 0.330032 LDB: Average compute 0.012484 is 3.8% of average load 0.330032 LDB: TIME 90380.3 LOAD: AVG 0.330032 MAX 0.349481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90380.3 LOAD: AVG 0.330032 MAX 0.349481 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90380.3 LOAD: AVG 0.330032 MAX 0.349481 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90380.3 LDB: =============== DONE WITH MIGRATION ================ 90380.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48012500 185.301 42.4029 -53.8685 42.4029 365.354 197.478 -53.8685 197.478 579.08 GPRESSURE: 48012500 185.512 -131.609 1.96919 251.449 329.134 243.13 -18.2125 114.391 673.827 PRESSAVG: 48012500 62.3937 -30.4079 20.8387 -30.4079 -46.0339 -12.5803 20.8387 -12.5803 2.06098 GPRESSAVG: 48012500 62.4005 -30.2131 20.4111 -29.9209 -47.4361 -13.8228 21.5674 -9.37483 3.16499 TIMING: 48012500 CPU: 90381.7, 0.00980872/step Wall: 90381.7, 0.00980872/step, 5.41523 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48012500 1845.9683 10456.3129 6915.4291 99.6188 -81197.7419 612.7231 0.0000 0.0000 24378.3182 -36889.3715 309.8028 -61267.6897 -36705.7833 311.1800 376.5787 396.1576 348355.3400 6.1403 6.0431 PRESSURE: 48013000 728.729 147.55 169.746 147.55 191.528 40.6607 169.746 40.6607 304.478 GPRESSURE: 48013000 597.335 78.0544 39.0239 264.228 302.57 90.1436 41.4844 115.359 352.402 PRESSAVG: 48013000 6.36974 7.61409 -14.5868 7.61409 17.9548 -61.6927 -14.5868 -61.6927 3.93675 GPRESSAVG: 48013000 6.91568 5.89608 -15.671 9.93026 19.5869 -60.6384 -15.6682 -60.8645 3.45349 TIMING: 48013000 CPU: 90386.6, 0.00978464/step Wall: 90386.6, 0.00978464/step, 5.40058 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48013000 1993.8212 10311.1559 6919.1198 84.1010 -81664.9847 694.8172 0.0000 0.0000 24603.8549 -37058.1148 312.6690 -61661.9697 -36884.1917 309.7461 408.2449 417.4355 349582.2767 9.4204 9.9854 PRESSURE: 48013500 -226.057 -137.484 159.619 -137.484 -401.177 109.022 159.619 109.022 167.528 GPRESSURE: 48013500 -181.989 19.1559 116.429 -95.6729 -412.279 -143.72 203.601 80.8368 149.01 PRESSAVG: 48013500 -3.75068 0.840672 -28.3972 0.840672 25.4847 -6.7751 -28.3972 -6.7751 -20.7592 GPRESSAVG: 48013500 -1.73193 1.96802 -28.3415 -0.460802 24.0036 -7.34489 -27.6127 -6.38015 -20.4117 TIMING: 48013500 CPU: 90391.5, 0.00975647/step Wall: 90391.5, 0.00975647/step, 5.38368 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48013500 1920.3018 10498.3192 6868.3042 85.0441 -81470.4059 478.3526 0.0000 0.0000 24416.3278 -37203.7561 310.2859 -61620.0839 -37030.7814 310.3161 -153.2356 -148.4195 349572.7986 0.3249 0.6200 LDB: ============= START OF LOAD BALANCING ============== 90395.6 LDB: ============== END OF LOAD BALANCING =============== 90395.6 LDB: =============== DONE WITH MIGRATION ================ 90395.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90396 LDB: Largest compute 2547 load 0.043017 is 13.1% of average load 0.328959 LDB: Average compute 0.012442 is 3.8% of average load 0.328959 LDB: TIME 90396 LOAD: AVG 0.328959 MAX 0.356521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90396 LOAD: AVG 0.328959 MAX 0.356521 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90396 LOAD: AVG 0.328959 MAX 0.34848 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90396 LDB: =============== DONE WITH MIGRATION ================ 90396 Info: useSync: 1 useProxySync: 0 PRESSURE: 48014000 -157.037 229.014 -68.3788 229.014 90.8434 145.916 -68.3788 145.916 -121.958 GPRESSURE: 48014000 14.8949 141.253 98.4985 128.327 -85.5285 125.952 -125.254 3.61053 -114.557 PRESSAVG: 48014000 -38.9965 -41.8266 -18.9428 -41.8266 37.3973 -42.1687 -18.9428 -42.1687 10.6112 GPRESSAVG: 48014000 -38.146 -42.3791 -18.3766 -41.4956 38.5805 -42.7709 -18.7122 -42.9388 8.53215 TIMING: 48014000 CPU: 90396.3, 0.00978374/step Wall: 90396.3, 0.00978374/step, 5.39737 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48014000 1875.5556 10446.8573 6844.3948 97.1797 -81633.4931 640.3123 0.0000 0.0000 24559.4499 -37169.7436 312.1047 -61729.1935 -36992.4775 309.7544 -62.7173 -61.7302 351575.6064 3.0040 2.9889 PRESSURE: 48014500 101.965 -234.14 10.9276 -234.14 -74.8112 227.109 10.9276 227.109 249.211 GPRESSURE: 48014500 174.7 -109.13 51.8135 -269.792 -46.763 236.761 -175.738 239.151 202.536 PRESSAVG: 48014500 15.1668 16.9855 -15.3486 16.9855 -17.4087 69.0432 -15.3486 69.0432 -8.30927 GPRESSAVG: 48014500 14.6363 15.2997 -16.7218 17.2641 -16.8901 68.1643 -12.9648 69.2399 -8.96849 TIMING: 48014500 CPU: 90401.2, 0.00965741/step Wall: 90401.2, 0.00965741/step, 5.32633 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48014500 1925.9792 10313.1274 6912.7240 88.1490 -81338.4507 625.2402 0.0000 0.0000 24329.6451 -37143.5859 309.1843 -61473.2310 -36968.9864 310.4463 92.1216 110.1579 351844.3367 -3.5170 -3.7408 WRITING COORDINATES TO DCD FILE AT STEP 48015000 WRITING COORDINATES TO RESTART FILE AT STEP 48015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48015000 8.21254 154.737 -79.8741 154.737 -224.925 77.6265 -79.8741 77.6265 161.946 GPRESSURE: 48015000 20.9523 -16.7294 124.279 160.66 -116.081 108.645 -349.062 85.8223 132.385 PRESSAVG: 48015000 -3.37656 -33.7585 -22.4714 -33.7585 -56.6627 43.7264 -22.4714 43.7264 11.4895 GPRESSAVG: 48015000 -4.09491 -32.5843 -22.1675 -33.3014 -58.3617 44.7741 -22.3037 43.9109 12.1598 TIMING: 48015000 CPU: 90406, 0.00971797/step Wall: 90406, 0.00971797/step, 5.35838 hours remaining, 3952.136719 MB of memory 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 1888.4382 10418.8912 6876.3044 101.0773 -81510.5893 627.7594 0.0000 0.0000 24397.3793 -37200.7395 310.0451 -61598.1188 -37028.1338 309.8382 -18.2553 12.4187 352472.3171 -16.1833 -16.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48015000 WRITING VELOCITIES TO RESTART FILE AT STEP 48015000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 90411.1 LDB: ============== END OF LOAD BALANCING =============== 90411.1 LDB: =============== DONE WITH MIGRATION ================ 90411.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90411.5 LDB: Largest compute 2522 load 0.042668 is 12.9% of average load 0.330477 LDB: Average compute 0.012477 is 3.8% of average load 0.330477 LDB: TIME 90411.5 LOAD: AVG 0.330477 MAX 0.35898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90411.5 LOAD: AVG 0.330477 MAX 0.35898 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90411.5 LOAD: AVG 0.330477 MAX 0.349705 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90411.5 LDB: =============== DONE WITH MIGRATION ================ 90411.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48015500 549.469 72.6631 -22.7726 72.6631 -146.22 -133.027 -22.7726 -133.027 -253.029 GPRESSURE: 48015500 482.978 167.684 46.3851 13.1289 -60.8021 -120.062 -22.4027 20.7187 -239.655 PRESSAVG: 48015500 -29.8178 53.1511 28.9805 53.1511 -29.8151 54.8756 28.9805 54.8756 9.48591 GPRESSAVG: 48015500 -29.5643 53.1613 28.6239 54.8027 -29.1056 54.8422 30.1294 53.5258 10.0121 TIMING: 48015500 CPU: 90410.9, 0.00970167/step Wall: 90410.9, 0.00970167/step, 5.34804 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48015500 1922.2467 10315.4451 6825.7643 91.6493 -81401.4210 648.7273 0.0000 0.0000 24357.0870 -37240.5014 309.5330 -61597.5883 -37058.4758 309.5936 50.0733 60.8402 350376.3329 -16.7157 -16.2193 PRESSURE: 48016000 156.236 -297.803 -263.917 -297.803 59.0699 20.631 -263.917 20.631 -202.392 GPRESSURE: 48016000 255.544 -355.734 -375.109 -441.6 -18.6437 -41.7497 -265.678 -178.433 -146.726 PRESSAVG: 48016000 11.7527 46.7906 -20.347 46.7906 18.2764 24.0004 -20.347 24.0004 22.2366 GPRESSAVG: 48016000 12.066 46.3806 -21.5895 45.8464 16.8018 23.8268 -21.8277 25.0341 20.3548 TIMING: 48016000 CPU: 90415.7, 0.00968575/step Wall: 90415.7, 0.00968574/step, 5.33792 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48016000 1870.4300 10350.9183 6824.6498 82.6985 -81603.1030 691.2520 0.0000 0.0000 24493.9033 -37289.2512 311.2717 -61783.1545 -37114.2334 309.0509 4.3045 30.0578 351272.0413 17.4219 16.4076 PRESSURE: 48016500 154.707 298.621 -349.799 298.621 -131.105 -61.1887 -349.799 -61.1887 154.417 GPRESSURE: 48016500 196.71 310.282 27.3452 325.463 -69.1789 94.0835 -239.374 55.6624 106.001 PRESSAVG: 48016500 -63.0614 26.4899 17.1746 26.4899 39.3693 38.3513 17.1746 38.3513 -10.6762 GPRESSAVG: 48016500 -61.3689 27.3444 16.2995 26.6959 39.1903 39.8056 18.9369 39.4107 -10.6967 TIMING: 48016500 CPU: 90420.5, 0.00963681/step Wall: 90420.5, 0.00963681/step, 5.30962 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48016500 1904.9820 10267.3124 6880.0071 99.9219 -81149.4783 598.2674 0.0000 0.0000 24269.5950 -37129.3925 308.4212 -61398.9875 -36961.3045 309.2855 59.3395 77.8441 350652.0690 -11.4561 -10.9584 LDB: ============= START OF LOAD BALANCING ============== 90426.6 LDB: ============== END OF LOAD BALANCING =============== 90426.6 LDB: =============== DONE WITH MIGRATION ================ 90426.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90427 LDB: Largest compute 2522 load 0.043085 is 13.0% of average load 0.330346 LDB: Average compute 0.012458 is 3.8% of average load 0.330346 LDB: TIME 90427 LOAD: AVG 0.330346 MAX 0.356967 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90427 LOAD: AVG 0.330346 MAX 0.356967 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90427 LOAD: AVG 0.330346 MAX 0.349792 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90427 LDB: =============== DONE WITH MIGRATION ================ 90427 Info: useSync: 1 useProxySync: 0 PRESSURE: 48017000 -335.307 -315.333 -204.145 -315.333 -59.7286 -19.7095 -204.145 -19.7095 -325.594 GPRESSURE: 48017000 -192.559 -315.821 -216.726 -469.046 -239.59 1.92811 -246.298 -227.142 -254.174 PRESSAVG: 48017000 -7.98558 65.6334 13.0704 65.6334 -14.9797 -42.2262 13.0704 -42.2262 1.86942 GPRESSAVG: 48017000 -10.1863 65.753 13.147 64.3694 -16.3993 -42.7205 14.4529 -41.0788 1.63646 TIMING: 48017000 CPU: 90425.4, 0.00968016/step Wall: 90425.4, 0.00968016/step, 5.33215 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48017000 1874.8113 10398.5516 6927.1388 89.4241 -81309.9164 672.4322 0.0000 0.0000 24468.1071 -36879.4513 310.9439 -61347.5584 -36686.7343 310.0181 -240.2097 -228.7743 351146.5420 -7.0319 -8.3164 PRESSURE: 48017500 -875.451 -59.0947 -373.966 -59.0947 -7.34681 -85.5807 -373.966 -85.5807 -655.388 GPRESSURE: 48017500 -907.237 8.69441 -313.604 -151.314 -43.2647 -47.1075 -109.835 -104.145 -544.029 PRESSAVG: 48017500 -22.0209 -17.4419 30.457 -17.4419 27.9696 -15.2742 30.457 -15.2742 -0.307241 GPRESSAVG: 48017500 -23.4076 -17.478 32.5707 -16.4406 28.4126 -16.1116 30.446 -16.294 0.0107792 TIMING: 48017500 CPU: 90430.2, 0.00967341/step Wall: 90430.2, 0.00967341/step, 5.32709 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48017500 1904.6787 10573.2716 6937.4350 91.3040 -81323.7698 493.1053 0.0000 0.0000 24422.3496 -36901.6255 310.3624 -61323.9751 -36728.3008 311.8180 -512.7285 -498.1771 350663.7293 1.8805 1.6719 PRESSURE: 48018000 62.3386 -150.993 -211.31 -150.993 -26.3581 -157.215 -211.31 -157.215 -458.986 GPRESSURE: 48018000 172.839 -216.958 -131.612 -1.1937 -59.331 -263.075 27.7946 -48.2061 -500.978 PRESSAVG: 48018000 66.8281 -7.50665 38.5534 -7.50665 -76.3903 0.821966 38.5534 0.821966 -26.9064 GPRESSAVG: 48018000 66.082 -6.01013 38.8377 -5.42383 -76.0332 2.13226 38.2211 0.133292 -26.5514 TIMING: 48018000 CPU: 90435.1, 0.00968985/step Wall: 90435.1, 0.00968985/step, 5.3348 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48018000 1938.9149 10499.7840 6910.6219 89.2127 -81577.0268 554.5882 0.0000 0.0000 24458.0549 -37125.8500 310.8161 -61583.9050 -36946.1906 310.8648 -141.0018 -129.1565 350122.3710 -12.1562 -12.1676 PRESSURE: 48018500 -294.513 144.8 -318.384 144.8 108.839 -530.528 -318.384 -530.528 -109.366 GPRESSURE: 48018500 -303.07 84.693 -138.65 -101.348 -77.6567 -460.428 -283.867 -640.446 144.511 PRESSAVG: 48018500 -23.2833 82.6346 -6.98811 82.6346 -23.4047 -26.5991 -6.98811 -26.5991 23.7207 GPRESSAVG: 48018500 -23.9326 82.9686 -9.62924 81.5567 -24.3387 -26.8704 -7.69749 -27.159 24.8175 TIMING: 48018500 CPU: 90439.9, 0.00968995/step Wall: 90439.9, 0.00968995/step, 5.33351 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48018500 1865.3066 10487.2043 6873.6431 95.2083 -81266.4398 516.8914 0.0000 0.0000 24429.0305 -36999.1557 310.4473 -61428.1862 -36827.0495 311.0185 -98.3467 -78.7386 351584.6968 -7.6558 -7.8179 LDB: ============= START OF LOAD BALANCING ============== 90442.1 LDB: ============== END OF LOAD BALANCING =============== 90442.1 LDB: =============== DONE WITH MIGRATION ================ 90442.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90442.5 LDB: Largest compute 2463 load 0.043888 is 13.3% of average load 0.329010 LDB: Average compute 0.012423 is 3.8% of average load 0.329010 LDB: TIME 90442.5 LOAD: AVG 0.32901 MAX 0.351912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90442.5 LOAD: AVG 0.32901 MAX 0.351912 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90442.5 LOAD: AVG 0.32901 MAX 0.348396 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90442.5 LDB: =============== DONE WITH MIGRATION ================ 90442.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48019000 396.29 332.448 40.6303 332.448 -95.6217 40.0455 40.6303 40.0455 -293.276 GPRESSURE: 48019000 208.761 356.708 123.955 204.729 -24.5092 31.1338 17.0336 -69.9813 -40.1313 PRESSAVG: 48019000 57.6927 26.9842 -33.295 26.9842 -43.097 -43.2745 -33.295 -43.2745 -0.165777 GPRESSAVG: 48019000 59.118 25.7155 -31.3869 27.8783 -41.6891 -41.6738 -33.3696 -44.0845 -0.188512 TIMING: 48019000 CPU: 90444.7, 0.00965028/step Wall: 90444.7, 0.00965028/step, 5.31033 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48019000 1926.0322 10289.8613 6929.6400 107.8264 -81569.5721 661.8233 0.0000 0.0000 24474.6248 -37179.7642 311.0267 -61654.3889 -36997.2221 310.3376 2.4641 48.0402 350778.5891 4.8100 5.7468 PRESSURE: 48019500 -429.645 228.907 416.512 228.907 -1.18337 44.4175 416.512 44.4175 -414.315 GPRESSURE: 48019500 -399.643 63.5353 253.537 227.193 -38.9508 59.0016 551.416 -162.485 -341.775 PRESSAVG: 48019500 15.6063 -16.1287 15.5049 -16.1287 -12.235 -10.7701 15.5049 -10.7701 -7.52207 GPRESSAVG: 48019500 17.1594 -16.6298 15.2103 -14.3818 -10.9645 -11.4032 14.6093 -11.9261 -9.18775 TIMING: 48019500 CPU: 90449.6, 0.0097176/step Wall: 90449.6, 0.0097176/step, 5.34603 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48019500 1867.0057 10483.5182 6915.0462 91.7995 -81592.8770 680.0314 0.0000 0.0000 24308.3512 -37247.1248 308.9137 -61555.4760 -37070.2722 309.6625 -281.7145 -260.1228 350482.7773 -1.3836 -0.9976 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 459.36 136.452 -85.5671 136.452 322.104 -152.06 -85.5671 -152.06 337.785 GPRESSURE: 48020000 403.434 188.618 75.384 45.5856 436.991 87.4844 -11.9896 -212.914 365.266 PRESSAVG: 48020000 -49.9946 -34.7097 37.4171 -34.7097 27.3091 27.3989 37.4171 27.3989 32.1438 GPRESSAVG: 48020000 -51.7082 -34.845 36.7883 -36.0419 28.042 29.5037 38.7942 26.6385 32.6967 TIMING: 48020000 CPU: 90454.5, 0.00976219/step Wall: 90454.5, 0.00976219/step, 5.3692 hours remaining, 3952.136719 MB of memory 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 1855.6624 10501.8118 6969.5887 104.7821 -81670.0025 853.1280 0.0000 0.0000 24183.6907 -37201.3388 307.3295 -61385.0296 -37027.9555 309.1911 373.0830 401.8969 350679.1761 3.1528 3.0102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48020000 LDB: ============= START OF LOAD BALANCING ============== 90457.7 LDB: ============== END OF LOAD BALANCING =============== 90457.7 LDB: =============== DONE WITH MIGRATION ================ 90457.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90458 LDB: Largest compute 77 load 0.047592 is 14.5% of average load 0.329336 LDB: Average compute 0.012430 is 3.8% of average load 0.329336 LDB: TIME 90458 LOAD: AVG 0.329336 MAX 0.351625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90458.1 LOAD: AVG 0.329336 MAX 0.351625 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90458.1 LOAD: AVG 0.329336 MAX 0.348926 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90458.1 LDB: =============== DONE WITH MIGRATION ================ 90458.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48020500 164.059 127.442 -182.263 127.442 102.592 21.1629 -182.263 21.1629 179.956 GPRESSURE: 48020500 160.769 66.2251 -295.488 82.9495 190.643 61.2628 -50.697 27.1337 204.004 PRESSAVG: 48020500 -13.9038 3.56445 -0.590189 3.56445 58.5205 -6.53063 -0.590189 -6.53063 -3.78744 GPRESSAVG: 48020500 -13.743 1.74084 -2.72869 4.57486 59.8946 -6.19001 -0.87487 -6.67957 -6.10509 TIMING: 48020500 CPU: 90459.4, 0.00979069/step Wall: 90459.4, 0.00979069/step, 5.38352 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48020500 1889.2142 10400.3135 6909.1925 85.7223 -81192.4496 726.9232 0.0000 0.0000 24480.3049 -36700.7790 311.0989 -61181.0840 -36522.6804 310.5259 148.8690 185.1389 352508.1096 13.6098 13.3488 PRESSURE: 48021000 -193.24 -192.807 -216.057 -192.807 483.127 398.151 -216.057 398.151 410.801 GPRESSURE: 48021000 -225.16 -75.9661 -251.526 -298.538 530.127 378.485 -369.296 244.382 451.038 PRESSAVG: 48021000 8.30874 -43.5116 -65.361 -43.5116 52.9171 -24.4439 -65.361 -24.4439 -7.03109 GPRESSAVG: 48021000 9.26377 -40.5618 -63.7552 -43.2711 52.5207 -23.9968 -66.2246 -25.0361 -7.3985 TIMING: 48021000 CPU: 90464.2, 0.00974298/step Wall: 90464.2, 0.00974298/step, 5.35593 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48021000 1841.1121 10232.0806 6926.6841 92.8770 -81393.6579 695.2255 0.0000 0.0000 24598.0794 -37007.5990 312.5956 -61605.6785 -36835.4366 310.9473 233.5625 252.0017 351079.9605 18.0649 18.1287 PRESSURE: 48021500 -305.683 73.0389 77.8028 73.0389 1.59632 -13.8978 77.8028 -13.8978 -34.3994 GPRESSURE: 48021500 -202.714 85.5414 -152.041 232.801 -40.6912 146.482 250.679 -105.328 -73.1802 PRESSAVG: 48021500 -50.2859 -44.2055 -19.7711 -44.2055 24.8552 12.1017 -19.7711 12.1017 -17.7552 GPRESSAVG: 48021500 -50.0755 -45.3593 -19.8358 -43.8654 26.0566 12.4354 -19.9591 13.6505 -18.5218 TIMING: 48021500 CPU: 90469.1, 0.00969785/step Wall: 90469.1, 0.00969785/step, 5.32978 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48021500 1894.8776 10439.6645 6901.9636 97.6825 -81483.0283 764.7068 0.0000 0.0000 24410.0323 -36974.1010 310.2059 -61384.1333 -36797.0750 310.0479 -112.8288 -105.5284 351053.2192 -14.3953 -14.1803 LDB: ============= START OF LOAD BALANCING ============== 90473.2 LDB: ============== END OF LOAD BALANCING =============== 90473.2 LDB: =============== DONE WITH MIGRATION ================ 90473.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90473.6 LDB: Largest compute 91 load 0.045732 is 13.8% of average load 0.330490 LDB: Average compute 0.012468 is 3.8% of average load 0.330490 LDB: TIME 90473.6 LOAD: AVG 0.33049 MAX 0.36005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90473.6 LOAD: AVG 0.33049 MAX 0.36005 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90473.6 LOAD: AVG 0.33049 MAX 0.349844 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90473.6 LDB: =============== DONE WITH MIGRATION ================ 90473.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48022000 -422.167 17.4565 165.585 17.4565 -318.981 -97.4903 165.585 -97.4903 -26.7339 GPRESSURE: 48022000 -351.844 60.6706 219.857 -159.799 -237.373 -48.1242 208.588 -197.321 -83.4176 PRESSAVG: 48022000 56.3556 -27.6022 40.884 -27.6022 -38.2934 45.0777 40.884 45.0777 -19.3724 GPRESSAVG: 48022000 53.378 -26.227 38.5353 -27.6929 -39.0677 45.4225 40.9086 45.5654 -17.7155 TIMING: 48022000 CPU: 90473.9, 0.00971049/step Wall: 90473.9, 0.00971049/step, 5.33537 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48022000 1908.5128 10559.6305 6859.5817 91.7023 -81589.9537 545.1241 0.0000 0.0000 24432.4511 -37192.9512 310.4908 -61625.4023 -37014.5267 311.2770 -255.9608 -224.2116 349353.1160 -0.4368 -1.1351 PRESSURE: 48022500 -356.422 -422.755 10.2101 -422.755 -94.5837 -423.404 10.2101 -423.404 47.4754 GPRESSURE: 48022500 -248.369 -180.318 123.844 -474.755 -107.377 -300.697 131.592 -235.187 1.98891 PRESSAVG: 48022500 69.1105 7.61293 2.41406 7.61293 -62.0585 4.45043 2.41406 4.45043 11.4049 GPRESSAVG: 48022500 66.975 6.30756 1.0562 7.05981 -61.4657 4.32442 2.72808 5.0173 9.29174 TIMING: 48022500 CPU: 90478.8, 0.00979014/step Wall: 90478.8, 0.00979014/step, 5.37778 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48022500 1881.2579 10428.4594 6873.4588 101.1153 -81628.4506 575.2876 0.0000 0.0000 24445.4803 -37323.3915 310.6563 -61768.8718 -37141.8073 309.4172 -134.5101 -117.9190 349181.2367 6.1523 4.9337 PRESSURE: 48023000 144.134 96.2682 -171.66 96.2682 -184.967 205.313 -171.66 205.313 506.795 GPRESSURE: 48023000 178.256 20.7578 -47.7242 226.457 -87.2246 167.819 -168.734 169.37 465.437 PRESSAVG: 48023000 68.133 14.2415 -48.4352 14.2415 -74.4374 -33.8967 -48.4352 -33.8967 -0.0489164 GPRESSAVG: 48023000 68.8493 13.8743 -46.5302 15.2847 -75.9615 -33.6964 -49.818 -32.9248 -0.439534 TIMING: 48023000 CPU: 90483.7, 0.00973829/step Wall: 90483.7, 0.00973829/step, 5.34795 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48023000 1863.3999 10398.9095 6879.6827 94.9325 -81708.3782 879.1934 0.0000 0.0000 24430.3124 -37161.9477 310.4636 -61592.2602 -36981.7131 309.5656 155.3208 185.4895 348786.9731 -2.1178 -2.5172 LDB: ============= START OF LOAD BALANCING ============== 90488.8 LDB: ============== END OF LOAD BALANCING =============== 90488.8 LDB: =============== DONE WITH MIGRATION ================ 90488.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90489.2 LDB: Largest compute 98 load 0.043371 is 13.1% of average load 0.330663 LDB: Average compute 0.012508 is 3.8% of average load 0.330663 LDB: TIME 90489.2 LOAD: AVG 0.330663 MAX 0.355495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90489.2 LOAD: AVG 0.330663 MAX 0.355495 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90489.2 LOAD: AVG 0.330663 MAX 0.34957 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90489.2 LDB: =============== DONE WITH MIGRATION ================ 90489.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48023500 -203.094 -19.1496 -415.077 -19.1496 -310.559 141.341 -415.077 141.341 -735.363 GPRESSURE: 48023500 -230.524 20.6826 -512.454 -96.6128 -242.419 123.117 -223.572 120.554 -689.581 PRESSAVG: 48023500 65.8936 -5.25701 -37.9403 -5.25701 -18.4882 42.383 -37.9403 42.383 22.7137 GPRESSAVG: 48023500 63.9796 -5.02235 -39.981 -4.39613 -18.3894 42.7959 -37.7446 41.7428 22.1572 TIMING: 48023500 CPU: 90488.6, 0.00977199/step Wall: 90488.6, 0.00977199/step, 5.36509 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48023500 1882.5937 10572.2614 6871.6920 86.5967 -81741.1865 717.7279 0.0000 0.0000 24257.9060 -37352.4088 308.2726 -61610.3148 -37176.4900 309.4302 -416.3387 -387.5079 350813.1622 23.3730 22.5825 PRESSURE: 48024000 -87.4682 182.183 -206.829 182.183 -577.695 330.964 -206.829 330.964 -576.578 GPRESSURE: 48024000 -133.707 222.257 -123.075 288.943 -561.664 439.428 -81.9165 211.126 -477.527 PRESSAVG: 48024000 28.6123 -26.1393 1.38519 -26.1393 -54.5843 54.2754 1.38519 54.2754 -2.77545 GPRESSAVG: 48024000 26.7949 -26.4534 1.36273 -23.6137 -55.2957 55.1805 1.17189 54.8105 -1.55991 TIMING: 48024000 CPU: 90493.5, 0.00971316/step Wall: 90493.5, 0.00971316/step, 5.33145 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48024000 1863.2183 10433.1959 6925.5004 87.4078 -81644.0119 467.0184 0.0000 0.0000 24432.9337 -37434.7376 310.4969 -61867.6713 -37265.8424 308.7885 -413.9138 -390.9662 351115.7520 -9.5825 -10.0203 PRESSURE: 48024500 138.121 31.2457 -244.487 31.2457 635.148 424.183 -244.487 424.183 -96.9213 GPRESSURE: 48024500 135.646 -124.087 -133.124 37.7272 597.476 485.747 -194.205 350.047 -37.5421 PRESSAVG: 48024500 33.9978 -20.8054 -24.8847 -20.8054 -17.4186 -26.693 -24.8847 -26.693 -0.0730292 GPRESSAVG: 48024500 34.0714 -20.5733 -22.757 -21.2785 -16.6782 -26.337 -24.847 -26.2923 0.322738 TIMING: 48024500 CPU: 90498.3, 0.0096385/step Wall: 90498.3, 0.0096385/step, 5.28913 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48024500 1905.7788 10379.2161 6936.8087 92.2657 -81671.2546 679.0765 0.0000 0.0000 24563.3059 -37114.8028 312.1537 -61678.1088 -36939.2928 308.4628 225.4490 231.8599 350390.4644 5.5021 5.9053 LDB: ============= START OF LOAD BALANCING ============== 90504.3 LDB: ============== END OF LOAD BALANCING =============== 90504.3 LDB: =============== DONE WITH MIGRATION ================ 90504.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90504.7 LDB: Largest compute 2547 load 0.044529 is 13.5% of average load 0.330216 LDB: Average compute 0.012445 is 3.8% of average load 0.330216 LDB: TIME 90504.7 LOAD: AVG 0.330216 MAX 0.352965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90504.7 LOAD: AVG 0.330216 MAX 0.352965 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90504.7 LOAD: AVG 0.330216 MAX 0.34917 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90504.7 LDB: =============== DONE WITH MIGRATION ================ 90504.7 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 33.2655 -33.1062 311.935 -33.1062 -445.103 -128.745 311.935 -128.745 -113.944 GPRESSURE: 48025000 -69.3028 -160.741 283.696 -110.091 -390.897 -36.6643 312.793 32.9508 -63.4828 PRESSAVG: 48025000 45.233 -53.8293 1.25764 -53.8293 -25.673 52.2102 1.25764 52.2102 -6.98355 GPRESSAVG: 48025000 46.2839 -53.0754 -1.14197 -55.2375 -26.7205 52.2426 1.36496 52.0232 -7.35026 TIMING: 48025000 CPU: 90503.1, 0.00971182/step Wall: 90503.1, 0.00971182/step, 5.32801 hours remaining, 3952.136719 MB of memory 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 1862.9117 10388.3910 6926.0235 92.8028 -81274.8536 593.7172 0.0000 0.0000 24261.8403 -37149.1670 308.3226 -61411.0073 -36977.3267 309.8412 -175.2605 -174.5608 350573.0270 4.1921 4.0711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48025000 PRESSURE: 48025500 -3.02754 44.3846 -324.53 44.3846 364.417 -123.888 -324.53 -123.888 -149.894 GPRESSURE: 48025500 74.0432 -39.8583 -359.299 -1.97144 216.567 -78.0193 -163.406 -89.7566 -15.9073 PRESSAVG: 48025500 -3.84327 -28.3141 -41.478 -28.3141 3.9803 1.21774 -41.478 1.21774 -12.6587 GPRESSAVG: 48025500 -3.53941 -30.7935 -40.9884 -27.7212 1.47179 2.24432 -41.1804 1.14492 -12.0097 TIMING: 48025500 CPU: 90508, 0.00971665/step Wall: 90508, 0.00971664/step, 5.32931 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48025500 1961.2909 10521.3644 6934.8422 86.4364 -81232.0252 542.5794 0.0000 0.0000 24228.7812 -36956.7308 307.9025 -61185.5120 -36786.7299 309.9361 70.4985 91.5676 350813.6086 -4.1739 -4.6924 PRESSURE: 48026000 -77.9728 417.287 345.87 417.287 -101.151 -217.508 345.87 -217.508 -240.029 GPRESSURE: 48026000 -45.866 305.295 434.601 533.491 -19.0002 -91.7072 127.033 -142.081 -230.477 PRESSAVG: 48026000 39.8831 -4.62703 31.953 -4.62703 -24.8463 3.42664 31.953 3.42664 16.7692 GPRESSAVG: 48026000 40.3788 -6.03086 32.6159 -5.8126 -24.6418 3.67054 29.3376 -0.0259924 16.7153 TIMING: 48026000 CPU: 90512.9, 0.0097356/step Wall: 90512.9, 0.0097356/step, 5.33835 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48026000 1855.4135 10365.0532 6949.7038 91.8052 -81425.1478 735.5813 0.0000 0.0000 24307.7404 -37119.8505 308.9059 -61427.5909 -36938.9422 310.0326 -139.7175 -98.4478 350638.6679 10.6020 10.8174 PRESSURE: 48026500 176.183 216.36 23.4438 216.36 -202.003 205.773 23.4438 205.773 -286.196 GPRESSURE: 48026500 262.738 166.879 110.741 179.319 -217.002 95.8433 162.269 69.2777 -256.269 PRESSAVG: 48026500 66.0371 -8.92391 -58.3169 -8.92391 -102.63 10.3934 -58.3169 10.3934 13.4337 GPRESSAVG: 48026500 66.7332 -7.8597 -58.1892 -10.687 -102.922 11.6765 -56.3747 10.4071 13.9448 TIMING: 48026500 CPU: 90517.7, 0.00973967/step Wall: 90517.7, 0.00973967/step, 5.33923 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48026500 1878.9108 10363.5225 6862.9739 79.9227 -81492.3686 682.5836 0.0000 0.0000 24420.0256 -37204.4295 310.3329 -61624.4551 -37020.2355 310.4549 -104.0053 -70.1778 349713.5516 -7.7197 -7.4147 LDB: ============= START OF LOAD BALANCING ============== 90519.9 LDB: ============== END OF LOAD BALANCING =============== 90519.9 LDB: =============== DONE WITH MIGRATION ================ 90519.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90520.3 LDB: Largest compute 2503 load 0.042660 is 12.9% of average load 0.330022 LDB: Average compute 0.012454 is 3.8% of average load 0.330022 LDB: TIME 90520.3 LOAD: AVG 0.330022 MAX 0.353054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90520.3 LOAD: AVG 0.330022 MAX 0.353054 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90520.3 LOAD: AVG 0.330022 MAX 0.349281 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90520.3 LDB: =============== DONE WITH MIGRATION ================ 90520.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48027000 193.595 -32.7037 138.129 -32.7037 -243.336 -247.768 138.129 -247.768 -557.763 GPRESSURE: 48027000 316.844 87.4867 232.06 -100.617 -173.235 -353.717 10.5377 -123.03 -690.923 PRESSAVG: 48027000 -39.6004 -52.8127 -25.0773 -52.8127 -4.47383 47.0265 -25.0773 47.0265 -2.53808 GPRESSAVG: 48027000 -39.4257 -54.2843 -26.5281 -51.0378 -5.74015 48.208 -26.7243 46.1603 -0.958895 TIMING: 48027000 CPU: 90522.6, 0.00974804/step Wall: 90522.6, 0.00974804/step, 5.34247 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48027000 1914.7421 10503.2152 6877.3347 92.6267 -81359.8524 448.2206 0.0000 0.0000 24357.9913 -37165.7218 309.5445 -61523.7130 -36984.8376 309.0845 -202.5011 -182.4384 348789.2496 -15.5374 -15.3749 PRESSURE: 48027500 603.277 -296.142 16.6189 -296.142 88.5181 152.318 16.6189 152.318 253.988 GPRESSURE: 48027500 474.456 -263.387 -59.0593 -119.931 134.299 194.721 25.4682 339.717 315.202 PRESSAVG: 48027500 27.9293 -18.0377 -13.9981 -18.0377 36.713 26.26 -13.9981 26.26 -3.33429 GPRESSAVG: 48027500 29.1815 -19.3035 -13.3867 -17.4954 36.6057 27.9337 -13.9318 27.216 -3.68826 TIMING: 48027500 CPU: 90527.5, 0.00975739/step Wall: 90527.5, 0.0097574/step, 5.34624 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48027500 1870.2309 10437.7556 6877.3427 77.7256 -81646.6992 818.9105 0.0000 0.0000 24402.9828 -37161.7510 310.1163 -61564.7338 -36985.0116 310.3843 315.2609 307.9856 349530.2473 20.4360 20.6996 PRESSURE: 48028000 341.011 249.091 421.579 249.091 -220.041 130.686 421.579 130.686 -271.827 GPRESSURE: 48028000 277.815 271.508 382.631 372.939 -185.396 112.163 319.327 233.186 -117.988 PRESSAVG: 48028000 15.2282 56.0545 33.9842 56.0545 52.5933 16.5317 33.9842 16.5317 3.09968 GPRESSAVG: 48028000 16.5757 56.0608 34.1343 57.4708 52.5297 16.0231 31.9588 17.3887 3.50399 TIMING: 48028000 CPU: 90532.3, 0.00969049/step Wall: 90532.3, 0.00969049/step, 5.30823 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48028000 1901.6420 10445.0023 6855.4395 77.0445 -81559.7506 638.2307 0.0000 0.0000 24410.8082 -37231.5835 310.2157 -61642.3917 -37053.8824 310.5333 -50.2859 -8.5229 350095.1152 23.6404 24.2031 LDB: ============= START OF LOAD BALANCING ============== 90535.5 LDB: ============== END OF LOAD BALANCING =============== 90535.5 LDB: =============== DONE WITH MIGRATION ================ 90535.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90535.9 LDB: Largest compute 91 load 0.044623 is 13.5% of average load 0.330537 LDB: Average compute 0.012469 is 3.8% of average load 0.330537 LDB: TIME 90535.9 LOAD: AVG 0.330537 MAX 0.357012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90535.9 LOAD: AVG 0.330537 MAX 0.357012 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90535.9 LOAD: AVG 0.330537 MAX 0.349694 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90535.9 LDB: =============== DONE WITH MIGRATION ================ 90535.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48028500 294.114 79.0906 186.499 79.0906 36.9597 -235.657 186.499 -235.657 169.336 GPRESSURE: 48028500 218.936 32.2567 38.8667 -17.8824 215.418 -249.767 227.575 -247.787 126.808 PRESSAVG: 48028500 10.424 -16.4386 -7.86388 -16.4386 -7.50695 -25.9056 -7.86388 -25.9056 -18.917 GPRESSAVG: 48028500 11.4222 -14.0761 -8.99188 -14.9152 -8.66374 -25.9934 -5.17085 -27.5053 -19.3383 TIMING: 48028500 CPU: 90537.2, 0.00978838/step Wall: 90537.2, 0.00978838/step, 5.3605 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48028500 1889.4258 10496.3076 6884.3656 86.1008 -81708.1801 821.8652 0.0000 0.0000 24309.7866 -37220.3285 308.9319 -61530.1151 -37044.9287 309.8015 166.8030 187.0541 350495.4601 -5.3333 -5.5266 PRESSURE: 48029000 119.265 -44.1811 -311.67 -44.1811 334.777 82.7145 -311.67 82.7145 140.939 GPRESSURE: 48029000 132.613 -50.5171 -362.222 -93.0689 414.511 -24.36 14.4705 66.9018 87.7042 PRESSAVG: 48029000 -21.7674 2.36242 13.6708 2.36242 -2.48499 68.504 13.6708 68.504 54.3609 GPRESSAVG: 48029000 -21.4348 4.40442 14.6796 1.56914 -2.03733 68.8851 13.9551 67.9052 54.6257 TIMING: 48029000 CPU: 90542.1, 0.00970051/step Wall: 90542.1, 0.00970051/step, 5.31103 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48029000 1874.2262 10487.5645 6858.1269 90.3412 -81281.3606 504.4559 0.0000 0.0000 24589.0882 -36877.5578 312.4813 -61466.6460 -36696.5699 311.3948 198.3271 211.6093 350124.5275 10.0362 10.3845 PRESSURE: 48029500 254.298 -51.7007 244.211 -51.7007 535.211 -271.199 244.211 -271.199 -86.5046 GPRESSURE: 48029500 270.978 -43.2842 330.44 -23.158 382.525 -431.37 150.512 0.836178 119.535 PRESSAVG: 48029500 11.2001 8.98999 2.85652 8.98999 5.67259 20.3676 2.85652 20.3676 -7.8976 GPRESSAVG: 48029500 10.6638 10.3739 4.26388 7.75763 6.18901 16.9578 3.29025 20.7265 -6.82854 TIMING: 48029500 CPU: 90546.9, 0.00974978/step Wall: 90546.9, 0.00974978/step, 5.33665 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48029500 1870.3414 10345.2790 6842.2750 105.5114 -81772.9989 734.9676 0.0000 0.0000 24570.0677 -37304.5568 312.2396 -61874.6245 -37124.1339 310.6389 234.3347 257.6792 349287.2202 2.9917 3.3414 LDB: ============= START OF LOAD BALANCING ============== 90551.1 LDB: ============== END OF LOAD BALANCING =============== 90551.1 LDB: =============== DONE WITH MIGRATION ================ 90551.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90551.5 LDB: Largest compute 91 load 0.044905 is 13.6% of average load 0.330304 LDB: Average compute 0.012439 is 3.8% of average load 0.330304 LDB: TIME 90551.5 LOAD: AVG 0.330304 MAX 0.352596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90551.5 LOAD: AVG 0.330304 MAX 0.352596 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90551.5 LOAD: AVG 0.330304 MAX 0.349889 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90551.5 LDB: =============== DONE WITH MIGRATION ================ 90551.5 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 -26.3292 -147.553 -11.4919 -147.553 242.278 -306.321 -11.4919 -306.321 89.8801 GPRESSURE: 48030000 -27.1054 -38.2436 22.831 -361.339 215.918 -276.88 -47.2651 -267.589 141.887 PRESSAVG: 48030000 -31.2117 -0.887118 60.655 -0.887118 38.9192 -6.76585 60.655 -6.76585 0.55066 GPRESSAVG: 48030000 -30.7849 -0.84375 60.6708 -2.03697 38.487 -6.79313 60.5654 -5.95733 0.892002 TIMING: 48030000 CPU: 90551.8, 0.00976769/step Wall: 90551.8, 0.00976769/step, 5.3451 hours remaining, 3952.136719 MB of memory 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 1929.3756 10492.1815 6906.2843 97.1637 -81287.8494 725.9709 0.0000 0.0000 24197.2682 -36939.6052 307.5020 -61136.8734 -36768.3555 309.4420 101.9430 110.2331 352647.4737 2.7527 2.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48030000 PRESSURE: 48030500 -555.948 -395.081 -347.923 -395.081 185.747 -48.9115 -347.923 -48.9115 -144.679 GPRESSURE: 48030500 -568.643 -226.054 -196.012 -343.644 201.53 -123.119 -620.227 -148.215 -66.3192 PRESSAVG: 48030500 -9.85848 4.70076 -4.9858 4.70076 23.071 63.8539 -4.9858 63.8539 -4.05298 GPRESSAVG: 48030500 -9.06727 3.22556 -3.37581 7.22012 23.1021 63.4562 -5.89488 63.329 -2.83249 TIMING: 48030500 CPU: 90556.7, 0.00975843/step Wall: 90556.7, 0.00975843/step, 5.33867 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48030500 1903.0896 10361.1908 6939.3814 97.5651 -81500.0335 540.8152 0.0000 0.0000 24437.7659 -37220.2256 310.5583 -61657.9914 -37045.1923 309.2587 -171.6266 -144.4775 350773.1318 3.0532 3.7341 PRESSURE: 48031000 271.428 4.49856 -432.283 4.49856 301.804 28.6225 -432.283 28.6225 -73.2743 GPRESSURE: 48031000 382.943 -60.5872 -415.807 91.8901 361.665 91.0673 -298.683 -145.792 -82.9596 PRESSAVG: 48031000 -38.8979 -26.4207 -17.4427 -26.4207 20.9347 39.1627 -17.4427 39.1627 -2.31804 GPRESSAVG: 48031000 -37.0623 -27.3243 -18.5932 -25.4077 20.3399 37.6503 -17.2898 41.7051 -1.89153 TIMING: 48031000 CPU: 90561.6, 0.00970571/step Wall: 90561.6, 0.00970571/step, 5.30848 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48031000 1924.2445 10458.4768 6885.4802 88.1504 -81844.4622 882.1989 0.0000 0.0000 24438.2272 -37167.6843 310.5642 -61605.9115 -36985.1743 310.3801 166.6523 220.5497 349351.1923 -6.7604 -6.2047 LDB: ============= START OF LOAD BALANCING ============== 90566.7 LDB: ============== END OF LOAD BALANCING =============== 90566.7 LDB: =============== DONE WITH MIGRATION ================ 90566.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90567.1 LDB: Largest compute 2514 load 0.042223 is 12.8% of average load 0.329956 LDB: Average compute 0.012471 is 3.8% of average load 0.329956 LDB: TIME 90567.1 LOAD: AVG 0.329956 MAX 0.358243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90567.1 LOAD: AVG 0.329956 MAX 0.358243 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90567.1 LOAD: AVG 0.329956 MAX 0.34934 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90567.1 LDB: =============== DONE WITH MIGRATION ================ 90567.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48031500 -90.0821 117.504 150.908 117.504 -53.6429 46.2176 150.908 46.2176 57.85 GPRESSURE: 48031500 -156.299 33.9674 18.6156 -80.4513 -23.2159 143.996 193.928 -74.3648 172.439 PRESSAVG: 48031500 -82.9616 -33.8684 15.8152 -33.8684 54.1692 -6.2789 15.8152 -6.2789 29.052 GPRESSAVG: 48031500 -83.6686 -34.4485 17.493 -36.0798 54.3804 -7.19704 15.2022 -5.18695 27.9802 TIMING: 48031500 CPU: 90566.4, 0.00973513/step Wall: 90566.4, 0.00973513/step, 5.32322 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48031500 1889.8165 10362.8499 6844.0843 83.6099 -81318.9704 501.0146 0.0000 0.0000 24271.2179 -37366.3773 308.4418 -61637.5951 -37184.6278 309.5061 -28.6250 -2.3589 351689.6891 0.0865 -0.4360 PRESSURE: 48032000 28.857 125.491 -145.747 125.491 -485.044 155.001 -145.747 155.001 365.837 GPRESSURE: 48032000 -76.2298 108.552 -255.24 72.701 -366.624 260.829 -159.739 263.378 424.978 PRESSAVG: 48032000 -71.9076 -0.102737 2.16027 -0.102737 53.7888 -8.05038 2.16027 -8.05038 6.22846 GPRESSAVG: 48032000 -72.408 -1.49445 2.56742 0.647003 52.877 -7.79846 1.88932 -7.60438 5.81513 TIMING: 48032000 CPU: 90571.3, 0.00968677/step Wall: 90571.3, 0.00968677/step, 5.29543 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48032000 1926.2274 10421.2818 6901.2483 80.9408 -81495.6938 646.1093 0.0000 0.0000 24199.1028 -37320.7835 307.5253 -61519.8862 -37148.6820 308.5137 -30.1166 -5.9588 351031.4255 -3.9635 -4.5719 PRESSURE: 48032500 -65.0525 -329.27 339.231 -329.27 144.385 315.787 339.231 315.787 -29.493 GPRESSURE: 48032500 72.3689 -118.748 252.335 -366.47 206.981 227.684 218.854 257.541 -160.434 PRESSAVG: 48032500 2.47353 -17.3231 4.0879 -17.3231 46.2406 3.32571 4.0879 3.32571 2.39522 GPRESSAVG: 48032500 1.37177 -17.2821 3.62566 -17.137 47.1462 4.9542 1.32483 4.23793 0.791906 TIMING: 48032500 CPU: 90576.1, 0.00963834/step Wall: 90576.1, 0.00963834/step, 5.26762 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48032500 1905.8170 10443.0170 6891.3331 96.9404 -81351.1190 657.1053 0.0000 0.0000 24376.1521 -36980.7540 309.7753 -61356.9061 -36802.3464 309.0918 16.6130 39.6387 351511.9594 17.0364 16.4366 LDB: ============= START OF LOAD BALANCING ============== 90582.2 LDB: ============== END OF LOAD BALANCING =============== 90582.2 LDB: =============== DONE WITH MIGRATION ================ 90582.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90582.6 LDB: Largest compute 2514 load 0.042881 is 13.0% of average load 0.329936 LDB: Average compute 0.012463 is 3.8% of average load 0.329936 LDB: TIME 90582.6 LOAD: AVG 0.329936 MAX 0.355139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90582.6 LOAD: AVG 0.329936 MAX 0.355139 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90582.6 LOAD: AVG 0.329936 MAX 0.349115 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90582.6 LDB: =============== DONE WITH MIGRATION ================ 90582.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48033000 -79.8188 64.0185 -48.7361 64.0185 302.924 -16.6488 -48.7361 -16.6488 -13.8239 GPRESSURE: 48033000 66.7788 300.318 92.8537 81.9058 317.869 -89.8864 18.0142 180.551 -80.3421 PRESSAVG: 48033000 -78.3106 1.42952 -20.6402 1.42952 77.7523 42.5792 -20.6402 42.5792 4.49702 GPRESSAVG: 48033000 -77.6873 3.56759 -19.6222 0.772612 76.4254 42.4891 -20.2896 42.6989 3.19689 TIMING: 48033000 CPU: 90581, 0.00974838/step Wall: 90581, 0.00974838/step, 5.32641 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48033000 1974.6513 10397.0736 6849.7138 86.8395 -81423.1961 661.7729 0.0000 0.0000 24581.5579 -36871.5871 312.3856 -61453.1451 -36694.5484 310.6850 69.7605 101.4354 350363.7446 1.3129 0.6450 PRESSURE: 48033500 37.861 -46.7189 -29.9046 -46.7189 352.908 83.3879 -29.9046 83.3879 79.6937 GPRESSURE: 48033500 61.724 37.4751 -183.643 -9.471 308.79 173.811 -136.875 70.5763 124.113 PRESSAVG: 48033500 26.9431 -44.065 -33.8961 -44.065 0.516996 -33.0192 -33.8961 -33.0192 -24.2582 GPRESSAVG: 48033500 28.495 -42.8185 -32.5618 -43.572 0.699256 -33.6583 -32.1216 -33.1242 -24.3834 TIMING: 48033500 CPU: 90585.8, 0.00961504/step Wall: 90585.8, 0.00961504/step, 5.25221 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48033500 1901.3292 10390.4178 6852.1668 95.2034 -81419.5265 625.2810 0.0000 0.0000 24401.9503 -37153.1779 310.1032 -61555.1283 -36977.2177 310.5080 156.8209 164.8755 350844.6769 1.0673 1.6036 PRESSURE: 48034000 312.993 3.46336 -211.543 3.46336 655.715 520.439 -211.543 520.439 -2.55493 GPRESSURE: 48034000 334.137 93.5414 -230.285 10.0583 640.081 588.271 -25.4875 657.449 52.1751 PRESSAVG: 48034000 -2.77207 28.6215 -30.812 28.6215 21.8988 36.395 -30.812 36.395 -15.2103 GPRESSAVG: 48034000 -4.32335 25.896 -31.6651 27.9827 22.1886 37.0955 -31.4588 37.3026 -16.2168 TIMING: 48034000 CPU: 90590.6, 0.00966389/step Wall: 90590.6, 0.00966389/step, 5.27756 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48034000 1953.6417 10400.9167 6913.2143 106.8568 -81240.0897 565.5599 0.0000 0.0000 24320.8859 -36979.0145 309.0730 -61299.9004 -36810.1093 309.7587 322.0512 342.1310 348795.4468 1.3055 0.5495 PRESSURE: 48034500 344.884 204.14 13.9814 204.14 -152.419 -218.92 13.9814 -218.92 490.918 GPRESSURE: 48034500 195.241 -45.0793 95.7356 341.153 -79.1288 -147.602 -187.018 -264.676 639.404 PRESSAVG: 48034500 7.11065 4.99862 -32.1204 4.99862 57.4973 -1.88321 -32.1204 -1.88321 -15.592 GPRESSAVG: 48034500 6.04393 5.04909 -30.5111 4.90168 54.8413 -2.51348 -29.2775 -3.02221 -12.3675 TIMING: 48034500 CPU: 90595.4, 0.00962099/step Wall: 90595.4, 0.00962099/step, 5.25279 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48034500 1863.4893 10489.8512 6851.3034 76.1619 -81209.5004 522.7423 0.0000 0.0000 24611.3954 -36794.5569 312.7648 -61405.9523 -36616.2482 310.8210 227.7947 251.8385 350950.1260 16.3387 16.1726 LDB: ============= START OF LOAD BALANCING ============== 90597.6 LDB: ============== END OF LOAD BALANCING =============== 90597.6 LDB: =============== DONE WITH MIGRATION ================ 90597.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90598 LDB: Largest compute 2613 load 0.041627 is 12.6% of average load 0.331009 LDB: Average compute 0.012424 is 3.8% of average load 0.331009 LDB: TIME 90598 LOAD: AVG 0.331009 MAX 0.351204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90598 LOAD: AVG 0.331009 MAX 0.351204 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90598 LOAD: AVG 0.331009 MAX 0.349793 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90598 LDB: =============== DONE WITH MIGRATION ================ 90598 Info: useSync: 1 useProxySync: 0 PRESSURE: 48035000 575.901 -330.868 179.554 -330.868 -67.7038 118.396 179.554 118.396 -138.12 GPRESSURE: 48035000 496.54 -475.145 62.7438 -240.019 35.6847 -0.322 -39.172 129.394 -143.567 PRESSAVG: 48035000 17.562 1.6647 4.1983 1.6647 13.1938 -44.7439 4.1983 -44.7439 8.56054 GPRESSAVG: 48035000 17.3627 1.10737 3.1911 1.9464 12.6123 -44.5151 1.83496 -41.5678 8.36802 TIMING: 48035000 CPU: 90600.3, 0.00972117/step Wall: 90600.3, 0.00972117/step, 5.30614 hours remaining, 3952.136719 MB of memory 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 1897.5091 10523.3131 6961.7738 85.0280 -81237.4406 610.9007 0.0000 0.0000 24629.6292 -36529.2868 312.9965 -61158.9160 -36347.1173 311.5744 123.3589 129.5526 351404.0589 13.1054 12.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48035000 WRITING COORDINATES TO DCD FILE AT STEP 48035000 WRITING COORDINATES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48035500 87.5839 -478.845 -126.579 -478.845 -133.44 -15.7073 -126.579 -15.7073 351.777 GPRESSURE: 48035500 125.643 -414.625 -29.1513 -294.989 80.2565 61.7837 -139.896 -19.5668 216.832 PRESSAVG: 48035500 6.45283 6.11935 41.0455 6.11935 33.3179 25.5296 41.0455 25.5296 -10.1781 GPRESSAVG: 48035500 8.56695 6.00098 42.9009 5.5758 32.2435 24.9033 41.2854 25.2181 -10.2315 TIMING: 48035500 CPU: 90605.1, 0.00965258/step Wall: 90605.1, 0.00965258/step, 5.26736 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48035500 1904.1897 10489.8515 6899.2750 94.1957 -81518.6261 635.2465 0.0000 0.0000 24365.0917 -37130.7759 309.6348 -61495.8676 -36958.3077 310.4903 101.9738 140.9107 350054.8821 9.8642 10.1930 PRESSURE: 48036000 191.887 18.3409 -7.12099 18.3409 53.9317 302.071 -7.12099 302.071 -175.48 GPRESSURE: 48036000 147.503 13.7613 -140.706 -175.419 -69.028 267.646 -36.7492 196.798 20.7226 PRESSAVG: 48036000 -14.2472 -35.5738 -33.2609 -35.5738 50.664 44.2426 -33.2609 44.2426 12.8593 GPRESSAVG: 48036000 -14.6098 -34.9233 -35.6172 -37.3845 49.261 42.1492 -30.998 43.548 14.0318 TIMING: 48036000 CPU: 90609.9, 0.00970054/step Wall: 90609.9, 0.00970054/step, 5.29218 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48036000 1933.5297 10460.2045 6900.0296 78.2938 -81513.7105 732.1643 0.0000 0.0000 24492.1542 -36917.3344 311.2495 -61409.4885 -36734.9329 311.3125 23.4462 33.0658 350419.3598 16.4254 16.2277 LDB: ============= START OF LOAD BALANCING ============== 90613.1 LDB: ============== END OF LOAD BALANCING =============== 90613.1 LDB: =============== DONE WITH MIGRATION ================ 90613.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90613.5 LDB: Largest compute 2522 load 0.044766 is 13.5% of average load 0.332670 LDB: Average compute 0.012514 is 3.8% of average load 0.332670 LDB: TIME 90613.5 LOAD: AVG 0.33267 MAX 0.355492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90613.5 LOAD: AVG 0.33267 MAX 0.355492 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90613.5 LOAD: AVG 0.33267 MAX 0.351822 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90613.5 LDB: =============== DONE WITH MIGRATION ================ 90613.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48036500 -589.562 31.078 -80.8539 31.078 -972.809 202.455 -80.8539 202.455 309.647 GPRESSURE: 48036500 -583.194 -10.2694 -90.9127 -80.2521 -961.744 111.914 37.8041 67.8843 356.35 PRESSAVG: 48036500 8.98975 -26.5744 -44.7028 -26.5744 13.386 68.2456 -44.7028 68.2456 1.2376 GPRESSAVG: 48036500 9.04378 -26.1312 -45.1381 -27.2277 12.9334 66.7526 -45.0144 68.0963 2.78203 TIMING: 48036500 CPU: 90614.8, 0.00976023/step Wall: 90614.8, 0.00976023/step, 5.32339 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48036500 1907.5326 10468.7041 6862.2290 95.6455 -81274.0075 481.4874 0.0000 0.0000 24294.5681 -37163.8408 308.7385 -61458.4089 -36977.9336 310.1467 -417.5748 -396.1958 350230.8500 7.8711 8.2531 PRESSURE: 48037000 476.401 -306.032 122.325 -306.032 -194.237 -145.505 122.325 -145.505 677.93 GPRESSURE: 48037000 526.43 -325.225 279.776 -177.654 -205.371 -166.769 67.238 -84.7519 688.639 PRESSAVG: 48037000 51.4362 35.8853 -22.3433 35.8853 -58.4463 -50.1846 -22.3433 -50.1846 -17.0666 GPRESSAVG: 48037000 50.5361 35.3267 -21.6439 36.316 -57.7016 -49.4373 -22.0274 -49.0519 -17.3735 TIMING: 48037000 CPU: 90619.7, 0.00970124/step Wall: 90619.7, 0.00970125/step, 5.28987 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48037000 1894.7453 10381.5943 6988.7181 80.2841 -81549.5637 711.6929 0.0000 0.0000 24231.7124 -37260.8167 307.9398 -61492.5291 -37080.5280 309.0500 320.0315 336.5662 350078.0911 -8.0256 -8.1796 PRESSURE: 48037500 300.081 -77.2873 -179.604 -77.2873 125.573 -147.441 -179.604 -147.441 -113.936 GPRESSURE: 48037500 270.053 -187.162 -69.5065 -50.1078 220.141 -366.424 67.778 -224.159 -157.748 PRESSAVG: 48037500 -60.5555 -18.8608 14.61 -18.8608 22.3494 -21.2352 14.61 -21.2352 24.8108 GPRESSAVG: 48037500 -60.7175 -17.5685 12.8275 -17.2685 21.9671 -22.7094 14.7234 -20.9478 23.7368 TIMING: 48037500 CPU: 90624.5, 0.00961983/step Wall: 90624.5, 0.00961983/step, 5.24415 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48037500 1916.5938 10511.6765 6934.3653 100.7716 -81668.8545 663.0109 0.0000 0.0000 24112.7061 -37429.7303 306.4274 -61542.4364 -37254.9751 309.1500 103.9058 110.8155 350545.1393 -4.4651 -5.0045 LDB: ============= START OF LOAD BALANCING ============== 90628.6 LDB: ============== END OF LOAD BALANCING =============== 90628.6 LDB: =============== DONE WITH MIGRATION ================ 90628.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90629 LDB: Largest compute 132 load 0.043072 is 13.0% of average load 0.330903 LDB: Average compute 0.012480 is 3.8% of average load 0.330903 LDB: TIME 90629 LOAD: AVG 0.330903 MAX 0.351521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90629 LOAD: AVG 0.330903 MAX 0.351521 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90629 LOAD: AVG 0.330903 MAX 0.349784 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90629 LDB: =============== DONE WITH MIGRATION ================ 90629 Info: useSync: 1 useProxySync: 0 PRESSURE: 48038000 14.7837 -180.094 37.4926 -180.094 525.74 297.888 37.4926 297.888 -204.404 GPRESSURE: 48038000 207.793 -175.125 39.1786 -290.265 444.249 204.288 32.1662 261.986 -223.421 PRESSAVG: 48038000 -19.2591 1.13816 21.0976 1.13816 24.7141 -10.6529 21.0976 -10.6529 22.9091 GPRESSAVG: 48038000 -18.2208 1.40399 23.0118 0.666811 24.9513 -10.6066 22.0891 -10.7913 22.443 TIMING: 48038000 CPU: 90629.4, 0.00972298/step Wall: 90629.4, 0.00972298/step, 5.29903 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48038000 1908.1221 10340.1278 6933.1989 88.0551 -81697.3156 695.3785 0.0000 0.0000 24370.4122 -37362.0209 309.7024 -61732.4331 -37174.5806 308.6805 112.0398 142.8737 350240.1426 9.4547 9.7245 PRESSURE: 48038500 -321.262 -134.231 422.242 -134.231 68.0613 60.9513 422.242 60.9513 -177.057 GPRESSURE: 48038500 -138.322 -101.225 227.451 -191.459 -46.0298 85.6216 419.72 -21.4279 -118.235 PRESSAVG: 48038500 65.3961 20.8234 -13.9761 20.8234 -29.6157 22.3563 -13.9761 22.3563 -4.46279 GPRESSAVG: 48038500 63.6947 17.9687 -16.2877 19.4159 -28.8272 21.529 -13.088 21.3986 -4.69591 TIMING: 48038500 CPU: 90634.2, 0.00976343/step Wall: 90634.2, 0.00976343/step, 5.31971 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48038500 1877.3234 10528.2649 6869.1531 80.1384 -81235.0186 481.5290 0.0000 0.0000 24212.9568 -37185.6530 307.7014 -61398.6097 -37000.2842 309.8001 -143.4190 -100.8621 350776.3155 10.4392 10.0572 PRESSURE: 48039000 -358.904 -271.199 162.74 -271.199 -85.5527 -92.511 162.74 -92.511 -254.699 GPRESSURE: 48039000 -419.96 -94.8873 96.1948 -348.638 2.03143 -163.515 187.228 -24.2915 -196.66 PRESSAVG: 48039000 28.4463 -24.2637 -2.78935 -24.2637 -39.3092 -2.30239 -2.78935 -2.30239 -11.761 GPRESSAVG: 48039000 27.8238 -23.141 -1.89012 -22.6932 -40.117 -1.14331 -2.15582 -3.8777 -11.7809 TIMING: 48039000 CPU: 90639.1, 0.00966243/step Wall: 90639.1, 0.00966243/step, 5.26334 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48039000 1920.1112 10290.5619 6855.7413 78.9376 -81482.0145 526.4510 0.0000 0.0000 24413.1929 -37397.0185 310.2460 -61810.2114 -37208.6438 309.5518 -233.0518 -204.8628 350296.5466 -7.5413 -8.0247 LDB: ============= START OF LOAD BALANCING ============== 90644.1 LDB: ============== END OF LOAD BALANCING =============== 90644.1 LDB: =============== DONE WITH MIGRATION ================ 90644.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90644.5 LDB: Largest compute 2527 load 0.043021 is 13.0% of average load 0.331010 LDB: Average compute 0.012521 is 3.8% of average load 0.331010 LDB: TIME 90644.5 LOAD: AVG 0.33101 MAX 0.351101 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90644.5 LOAD: AVG 0.33101 MAX 0.351101 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90644.5 LOAD: AVG 0.33101 MAX 0.349978 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90644.5 LDB: =============== DONE WITH MIGRATION ================ 90644.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48039500 -81.9231 183.06 203.432 183.06 -802.14 -189.241 203.432 -189.241 188.226 GPRESSURE: 48039500 -117.635 229.773 327.246 -43.2533 -699.915 -260.799 160.196 -83.3828 216.04 PRESSAVG: 48039500 23.8975 3.45459 -56.433 3.45459 -24.398 11.8327 -56.433 11.8327 -5.45605 GPRESSAVG: 48039500 22.2525 4.51234 -57.614 3.26617 -23.0146 8.85162 -54.7591 12.486 -6.72222 TIMING: 48039500 CPU: 90643.9, 0.00969726/step Wall: 90643.9, 0.00969726/step, 5.28097 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48039500 1896.8555 10419.0430 6947.0199 95.5642 -81199.0774 323.5379 0.0000 0.0000 24256.1039 -37260.9530 308.2497 -61517.0569 -37081.4695 309.1018 -231.9455 -200.5033 349581.6640 -1.9855 -2.4948 WRITING COORDINATES TO DCD FILE AT STEP 48040000 WRITING COORDINATES TO RESTART FILE AT STEP 48040000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48040000 381.669 250.513 -312.639 250.513 -223.027 1.58368 -312.639 1.58368 247.573 GPRESSURE: 48040000 340.945 134.264 -311.564 303.022 -138.595 -42.3972 -443.389 -95.3867 285.999 PRESSAVG: 48040000 32.1714 28.4276 -11.5294 28.4276 -66.874 93.0621 -11.5294 93.0621 -13.712 GPRESSAVG: 48040000 33.0023 28.1378 -10.2626 28.5137 -67.4244 93.4252 -11.3892 92.3851 -12.9465 TIMING: 48040000 CPU: 90648.8, 0.009714/step Wall: 90648.8, 0.009714/step, 5.28873 hours remaining, 3952.136719 MB of memory 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 1901.8527 10270.2142 6914.4002 106.7623 -81707.7115 743.4879 0.0000 0.0000 24573.0358 -37197.9583 312.2773 -61770.9941 -37008.2587 309.3377 135.4049 162.7829 349119.5255 -16.1382 -15.7895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48040000 WRITING VELOCITIES TO RESTART FILE AT STEP 48040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48040500 -21.1693 498.965 161.297 498.965 -172.812 -23.0498 161.297 -23.0498 -355.247 GPRESSURE: 48040500 146.475 353.223 171.341 250.942 -266.954 -40.0817 141.058 -175.283 -300.313 PRESSAVG: 48040500 38.5746 -12.0449 -45.5913 -12.0449 -34.7149 92.2951 -45.5913 92.2951 -4.63198 GPRESSAVG: 48040500 37.7058 -13.6431 -46.7791 -12.7175 -34.0941 90.9319 -44.6114 92.254 -4.82172 TIMING: 48040500 CPU: 90653.6, 0.0097487/step Wall: 90653.6, 0.0097487/step, 5.30627 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48040500 1878.1674 10355.1658 6871.9055 89.3647 -81340.8757 599.3101 0.0000 0.0000 24417.8630 -37129.0993 310.3054 -61546.9623 -36934.8850 310.0302 -183.0762 -140.2638 349700.0778 -0.2574 -0.4033 LDB: ============= START OF LOAD BALANCING ============== 90659.7 LDB: ============== END OF LOAD BALANCING =============== 90659.7 LDB: =============== DONE WITH MIGRATION ================ 90659.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90660.1 LDB: Largest compute 100 load 0.043530 is 13.2% of average load 0.330617 LDB: Average compute 0.012500 is 3.8% of average load 0.330617 LDB: TIME 90660.1 LOAD: AVG 0.330617 MAX 0.353531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90660.1 LOAD: AVG 0.330617 MAX 0.353531 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90660.1 LOAD: AVG 0.330617 MAX 0.349901 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90660.1 LDB: =============== DONE WITH MIGRATION ================ 90660.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48041000 430.507 -219.137 -137.965 -219.137 -107.259 424.445 -137.965 424.445 -3.84742 GPRESSURE: 48041000 408.319 -102.316 -8.55573 -285.262 55.2853 251.124 -81.2198 356.05 -95.8418 PRESSAVG: 48041000 -18.1355 35.4412 -38.8815 35.4412 -38.9617 -23.7153 -38.8815 -23.7153 3.09378 GPRESSAVG: 48041000 -16.8259 36.2232 -38.7393 34.6258 -39.2996 -24.1355 -39.9145 -24.9131 3.11788 TIMING: 48041000 CPU: 90658.5, 0.00972445/step Wall: 90658.5, 0.00972445/step, 5.29172 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48041000 1878.7501 10327.6217 6881.0984 77.6001 -81477.5632 765.1393 0.0000 0.0000 24370.8088 -37176.5447 309.7074 -61547.3536 -37005.8066 309.5967 106.4671 122.5876 350147.5540 -18.0012 -17.6692 PRESSURE: 48041500 300.302 -205.994 357.567 -205.994 -80.675 -106.21 357.567 -106.21 -600.62 GPRESSURE: 48041500 285.945 -146.819 248.336 -200.719 -95.2295 -210.388 375.895 -279.955 -486.999 PRESSAVG: 48041500 -64.664 26.9693 -47.8745 26.9693 68.692 -18.8404 -47.8745 -18.8404 15.1066 GPRESSAVG: 48041500 -63.8932 26.4687 -46.8609 26.3778 69.7096 -17.7982 -48.6157 -20.5376 14.4676 TIMING: 48041500 CPU: 90663.4, 0.00975035/step Wall: 90663.4, 0.00975035/step, 5.30446 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48041500 1897.6059 10423.2326 6955.2939 88.3287 -81424.9953 661.8098 0.0000 0.0000 24615.4608 -36783.2635 312.8165 -61398.7243 -36608.7486 310.9425 -126.9979 -98.7614 349335.9551 6.3782 6.7614 PRESSURE: 48042000 -429.635 -31.622 -359.571 -31.622 -94.5962 -111.019 -359.571 -111.019 604.167 GPRESSURE: 48042000 -298.961 -10.6607 -253.385 -34.657 -68.4646 -252.436 -220.874 -158.998 504.909 PRESSAVG: 48042000 -7.41954 52.791 -58.7143 52.791 43.4561 46.8585 -58.7143 46.8585 -7.32212 GPRESSAVG: 48042000 -7.11717 54.1179 -60.5237 51.7642 42.914 44.6966 -55.9528 46.3409 -6.07495 TIMING: 48042000 CPU: 90668.2, 0.00971981/step Wall: 90668.2, 0.00971981/step, 5.2865 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48042000 1857.7513 10356.9018 6884.6196 77.1995 -81442.3319 746.8643 0.0000 0.0000 24288.9326 -37230.0629 308.6669 -61518.9955 -37059.8290 310.4300 26.6451 45.8279 350995.0928 9.5715 9.9073 PRESSURE: 48042500 -205.473 -93.7021 -51.9498 -93.7021 -255.1 -12.0531 -51.9498 -12.0531 -398.237 GPRESSURE: 48042500 -185.402 -198.373 49.2459 85.2981 -248.28 -15.6838 -7.06845 56.5716 -424.293 PRESSAVG: 48042500 -56.6956 49.8963 -15.0037 49.8963 64.3483 61.9354 -15.0037 61.9354 4.44817 GPRESSAVG: 48042500 -56.8036 49.3796 -13.3524 50.6566 64.444 62.221 -14.8863 63.3912 4.68032 TIMING: 48042500 CPU: 90673.1, 0.00970429/step Wall: 90673.1, 0.00970429/step, 5.27671 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48042500 1892.6049 10426.5748 6903.9974 88.1029 -81289.4319 507.5444 0.0000 0.0000 24349.6408 -37120.9667 309.4384 -61470.6075 -36940.6368 309.7836 -286.2701 -285.9916 350585.1931 4.0336 4.1069 LDB: ============= START OF LOAD BALANCING ============== 90675.3 LDB: ============== END OF LOAD BALANCING =============== 90675.3 LDB: =============== DONE WITH MIGRATION ================ 90675.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90675.7 LDB: Largest compute 2528 load 0.042176 is 12.8% of average load 0.330499 LDB: Average compute 0.012472 is 3.8% of average load 0.330499 LDB: TIME 90675.7 LOAD: AVG 0.330499 MAX 0.352543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90675.7 LOAD: AVG 0.330499 MAX 0.352543 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90675.7 LOAD: AVG 0.330499 MAX 0.348938 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90675.7 LDB: =============== DONE WITH MIGRATION ================ 90675.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48043000 -321.29 266.656 93.6705 266.656 -407.708 -78.1738 93.6705 -78.1738 345.841 GPRESSURE: 48043000 -201.114 296.252 49.2836 309.727 -361.63 4.51417 218.818 -40.458 222.436 PRESSAVG: 48043000 32.4237 59.348 -26.4109 59.348 1.19871 -19.0469 -26.4109 -19.0469 -0.191276 GPRESSAVG: 48043000 33.1783 58.0975 -26.6203 59.8741 1.49778 -20.7759 -27.3381 -19.1912 -1.57515 TIMING: 48043000 CPU: 90678, 0.00978833/step Wall: 90678, 0.00978833/step, 5.32104 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48043000 1930.4563 10329.7481 6895.0609 85.7038 -81378.4132 567.8955 0.0000 0.0000 24362.5786 -37206.9699 309.6028 -61569.5486 -37031.0093 309.1880 -127.7187 -113.4359 350161.4367 11.1437 11.0336 PRESSURE: 48043500 -891.248 -9.91532 188.457 -9.91532 -313.795 -64.0885 188.457 -64.0885 -376.645 GPRESSURE: 48043500 -913.371 -28.6085 294.416 17.9534 -344.871 -147.704 172.752 122.322 -203.46 PRESSAVG: 48043500 42.7538 56.9888 24.794 56.9888 -2.15461 -22.1763 24.794 -22.1763 -33.3552 GPRESSAVG: 48043500 41.5647 57.9142 24.2454 54.1935 -2.5148 -21.5088 25.9327 -22.0599 -32.186 TIMING: 48043500 CPU: 90682.8, 0.0096605/step Wall: 90682.8, 0.0096605/step, 5.25021 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48043500 1897.7690 10449.8218 6882.6650 99.7633 -81261.4182 513.1446 0.0000 0.0000 24318.8686 -37099.3859 309.0473 -61418.2545 -36925.4056 309.2527 -527.2295 -487.2339 351201.0216 2.4146 2.2879 PRESSURE: 48044000 -446.759 -342.737 -27.6355 -342.737 305.452 -11.133 -27.6355 -11.133 -361.713 GPRESSURE: 48044000 -371.057 -281.278 -79.7828 -353.959 296.468 -71.5303 80.1646 -83.4362 -369.323 PRESSAVG: 48044000 -59.8411 13.0186 -4.82434 13.0186 34.7476 -3.91846 -4.82434 -3.91846 12.2388 GPRESSAVG: 48044000 -59.5023 13.1694 -4.41167 11.6877 35.2125 -1.31331 -7.43465 -2.45875 12.7822 TIMING: 48044000 CPU: 90687.7, 0.00971987/step Wall: 90687.7, 0.00971987/step, 5.28113 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48044000 1897.4009 10364.9053 6923.2992 78.5254 -81686.2792 621.5276 0.0000 0.0000 24387.1682 -37413.4526 309.9153 -61800.6208 -37239.4218 309.3204 -167.6732 -147.9704 349846.7699 -4.2849 -3.8359 LDB: ============= START OF LOAD BALANCING ============== 90690.9 LDB: ============== END OF LOAD BALANCING =============== 90690.9 LDB: =============== DONE WITH MIGRATION ================ 90690.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90691.3 LDB: Largest compute 2528 load 0.044062 is 13.3% of average load 0.331790 LDB: Average compute 0.012490 is 3.8% of average load 0.331790 LDB: TIME 90691.3 LOAD: AVG 0.33179 MAX 0.364965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90691.3 LOAD: AVG 0.33179 MAX 0.364965 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90691.3 LOAD: AVG 0.33179 MAX 0.35028 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90691.3 LDB: =============== DONE WITH MIGRATION ================ 90691.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48044500 55.1976 -69.5398 -336.641 -69.5398 -213.766 471.258 -336.641 471.258 15.2298 GPRESSURE: 48044500 171.587 17.6986 -308.536 -104.468 -214.37 464.831 -155.909 353.524 -84.301 PRESSAVG: 48044500 -34.2223 24.2235 43.3084 24.2235 47.0248 -30.9633 43.3084 -30.9633 16.845 GPRESSAVG: 48044500 -34.4111 22.4846 41.693 24.3916 47.92 -30.958 45.5305 -29.2211 17.366 TIMING: 48044500 CPU: 90692.5, 0.0097385/step Wall: 90692.5, 0.0097385/step, 5.2899 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48044500 1930.1788 10470.7113 6854.7635 92.1647 -81598.3210 654.7346 0.0000 0.0000 24429.0080 -37166.7601 310.4470 -61595.7681 -36991.6893 309.3849 -47.7794 -42.3613 350417.4635 9.8825 10.2917 PRESSURE: 48045000 0.825725 -200.2 -13.0818 -200.2 -461.414 -156.871 -13.0818 -156.871 -73.8942 GPRESSURE: 48045000 -95.7515 -25.014 38.2554 -187.039 -268.685 -123.977 116.507 -227.031 -147.867 PRESSAVG: 48045000 43.7692 -14.5208 59.8315 -14.5208 -31.4601 -13.9971 59.8315 -13.9971 -15.085 GPRESSAVG: 48045000 42.5595 -13.0918 60.1943 -14.7093 -32.0376 -13.0912 61.0061 -14.8714 -13.7029 TIMING: 48045000 CPU: 90697.4, 0.00968846/step Wall: 90697.4, 0.00968846/step, 5.26137 hours remaining, 3952.136719 MB of memory 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 1907.8758 10370.5376 6912.9017 93.4928 -81423.6521 488.8216 0.0000 0.0000 24332.6985 -37317.3241 309.2231 -61650.0226 -37134.1749 308.8513 -178.1610 -170.7679 349215.9530 -0.9253 -1.0603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48045000 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: 48045500 -167.914 -78.737 -10.863 -78.737 -274.147 -125.353 -10.863 -125.353 -474.954 GPRESSURE: 48045500 -161.009 51.7877 -241.269 -270.552 -273.465 -131.284 109.319 -228.846 -436.27 PRESSAVG: 48045500 60.294 -53.1693 -16.107 -53.1693 -64.6086 -50.484 -16.107 -50.484 -4.55024 GPRESSAVG: 48045500 61.2638 -51.2559 -17.5079 -52.8296 -67.7602 -50.1154 -20.1738 -52.5168 -4.11673 TIMING: 48045500 CPU: 90702.2, 0.00966663/step Wall: 90702.2, 0.00966663/step, 5.24818 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48045500 1936.0844 10402.7144 6901.8191 91.3156 -81556.4778 521.1831 0.0000 0.0000 24604.7333 -37098.6278 312.6802 -61703.3611 -36919.0865 309.7839 -305.6719 -290.2484 348561.5925 -2.9549 -3.5377 LDB: ============= START OF LOAD BALANCING ============== 90706.4 LDB: ============== END OF LOAD BALANCING =============== 90706.4 LDB: =============== DONE WITH MIGRATION ================ 90706.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90706.7 LDB: Largest compute 2528 load 0.042062 is 12.7% of average load 0.332457 LDB: Average compute 0.012526 is 3.8% of average load 0.332457 LDB: TIME 90706.7 LOAD: AVG 0.332457 MAX 0.3564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90706.8 LOAD: AVG 0.332457 MAX 0.3564 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90706.8 LOAD: AVG 0.332457 MAX 0.351795 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90706.8 LDB: =============== DONE WITH MIGRATION ================ 90706.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48046000 274.282 -33.5829 -102.806 -33.5829 516.433 394.872 -102.806 394.872 576.198 GPRESSURE: 48046000 486.219 -18.8227 45.4511 141.368 361.37 372.434 69.3193 363.064 596.317 PRESSAVG: 48046000 -19.7313 40.3679 -56.7469 40.3679 -50.4533 -22.6202 -56.7469 -22.6202 -27.7613 GPRESSAVG: 48046000 -19.9285 38.9672 -56.5005 40.8656 -48.9469 -23.4256 -56.4124 -21.6008 -27.6813 TIMING: 48046000 CPU: 90707.1, 0.00973309/step Wall: 90707.1, 0.00973309/step, 5.2829 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48046000 1909.5211 10494.5987 6863.2681 85.0279 -81458.6828 580.5179 0.0000 0.0000 24324.4038 -37201.3453 309.1177 -61525.7492 -37026.8500 310.4555 455.6375 481.3019 349553.0996 -32.6486 -32.1856 PRESSURE: 48046500 582.979 42.3628 -92.3056 42.3628 174.561 -239.599 -92.3056 -239.599 -344.173 GPRESSURE: 48046500 380.816 30.5917 -109.268 17.2413 377.182 -271.106 -323.758 -184.276 -248.963 PRESSAVG: 48046500 -11.1611 28.2416 -13.2523 28.2416 7.8867 -37.4482 -13.2523 -37.4482 22.5654 GPRESSAVG: 48046500 -12.3043 26.3664 -14.1235 25.7717 9.14695 -38.7038 -14.4693 -37.4301 23.8578 TIMING: 48046500 CPU: 90711.9, 0.00970774/step Wall: 90711.9, 0.00970774/step, 5.2678 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48046500 1871.6256 10498.4378 6872.8795 82.5436 -81581.0471 635.7975 0.0000 0.0000 24519.4213 -37100.3419 311.5960 -61619.7632 -36918.3429 310.3330 137.7892 169.6783 349234.2044 6.4303 6.9002 PRESSURE: 48047000 -830.991 58.0904 -52.5269 58.0904 -439.224 -155.883 -52.5269 -155.883 -483.922 GPRESSURE: 48047000 -855.055 -0.131465 -20.1211 230.152 -367.559 -87.7237 220.085 -230.83 -429.487 PRESSAVG: 48047000 27.5262 -17.16 -16.577 -17.16 14.4718 -34.0642 -16.577 -34.0642 -25.9253 GPRESSAVG: 48047000 27.7186 -18.2435 -17.0648 -15.3179 13.2372 -33.7281 -13.9351 -34.8846 -25.5662 TIMING: 48047000 CPU: 90716.8, 0.00967297/step Wall: 90716.8, 0.00967298/step, 5.24759 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48047000 1862.2444 10326.3054 6938.1397 84.1572 -81277.3171 453.0619 0.0000 0.0000 24262.7385 -37350.6700 308.3340 -61613.4085 -37171.0280 310.0154 -584.7123 -550.7004 350369.5114 5.3576 5.1299 LDB: ============= START OF LOAD BALANCING ============== 90721.9 LDB: ============== END OF LOAD BALANCING =============== 90721.9 LDB: =============== DONE WITH MIGRATION ================ 90721.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90722.2 LDB: Largest compute 2528 load 0.045141 is 13.6% of average load 0.330828 LDB: Average compute 0.012496 is 3.8% of average load 0.330828 LDB: TIME 90722.2 LOAD: AVG 0.330828 MAX 0.35604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90722.2 LOAD: AVG 0.330828 MAX 0.35604 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90722.3 LOAD: AVG 0.330828 MAX 0.349754 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90722.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90722.3 PRESSURE: 48047500 -421.177 -312.034 76.9922 -312.034 -202.738 41.7526 76.9922 41.7526 -394.809 GPRESSURE: 48047500 -444.646 -113.607 -88.3875 -241.885 -306.491 69.5367 264.402 -184.454 -258.027 PRESSAVG: 48047500 18.6103 11.4554 38.9311 11.4554 -44.5898 -30.2416 38.9311 -30.2416 15.8581 GPRESSAVG: 48047500 20.2257 13.4599 39.0702 10.8182 -45.8935 -29.4819 39.232 -29.2178 15.1672 TIMING: 48047500 CPU: 90721.6, 0.00967268/step Wall: 90721.6, 0.00967268/step, 5.24609 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48047500 1905.7819 10469.9856 6907.2071 78.2682 -81726.0431 516.1846 0.0000 0.0000 24298.7418 -37549.8739 308.7916 -61848.6156 -37375.7773 308.8993 -339.5749 -336.3881 349652.3861 -3.3738 -3.5002 PRESSURE: 48048000 533.159 287.525 8.4375 287.525 -552.084 402.664 8.4375 402.664 -201.272 GPRESSURE: 48048000 564.112 207.385 51.0282 142.873 -482.716 254.704 -39.0959 228.609 -261.483 PRESSAVG: 48048000 43.7945 29.9836 5.45517 29.9836 -58.1534 -28.9349 5.45517 -28.9349 21.3797 GPRESSAVG: 48048000 43.0878 27.5878 6.1411 28.7843 -58.5078 -29.4203 4.54252 -28.2591 21.5027 TIMING: 48048000 CPU: 90726.5, 0.00970705/step Wall: 90726.5, 0.00970705/step, 5.26338 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48048000 1849.8433 10367.0377 6876.8626 88.1883 -81580.0400 761.0465 0.0000 0.0000 24192.2032 -37444.8584 307.4377 -61637.0616 -37271.3436 309.0077 -73.3991 -60.0288 351061.4474 2.3402 2.0276 PRESSURE: 48048500 469.83 -67.389 -81.2041 -67.389 382.01 -98.1584 -81.2041 -98.1584 157.942 GPRESSURE: 48048500 401.58 112.333 -53.1824 -85.9067 472.82 -98.3465 -124.255 -116.855 222.945 PRESSAVG: 48048500 39.9515 24.45 22.0868 24.45 -51.585 -23.9051 22.0868 -23.9051 -17.2927 GPRESSAVG: 48048500 38.5793 24.6729 19.6828 24.8934 -53.2491 -23.2807 23.8118 -24.5205 -16.9914 TIMING: 48048500 CPU: 90731.3, 0.00965386/step Wall: 90731.3, 0.00965386/step, 5.2332 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48048500 1909.2926 10472.8764 6835.8558 95.6189 -81493.3457 567.1244 0.0000 0.0000 24383.8988 -37228.6788 309.8738 -61612.5776 -37044.6657 309.4749 336.5941 365.7815 349975.4944 -9.6421 -10.5537 LDB: ============= START OF LOAD BALANCING ============== 90737.4 LDB: ============== END OF LOAD BALANCING =============== 90737.4 LDB: =============== DONE WITH MIGRATION ================ 90737.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90737.7 LDB: Largest compute 2527 load 0.042413 is 12.8% of average load 0.331289 LDB: Average compute 0.012527 is 3.8% of average load 0.331289 LDB: TIME 90737.8 LOAD: AVG 0.331289 MAX 0.354557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90737.8 LOAD: AVG 0.331289 MAX 0.354557 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90737.8 LOAD: AVG 0.331289 MAX 0.350902 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90737.8 LDB: =============== DONE WITH MIGRATION ================ 90737.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48049000 314.451 84.3302 -158.655 84.3302 -186.431 27.8652 -158.655 27.8652 -9.02785 GPRESSURE: 48049000 142.148 -48.9258 -102.141 205.412 -41.4807 -136.929 -149.152 81.6024 91.8379 PRESSAVG: 48049000 18.1584 24.1617 23.5271 24.1617 -23.136 13.3136 23.5271 13.3136 -10.6024 GPRESSAVG: 48049000 17.3939 23.0175 23.1695 22.2339 -23.3015 13.5311 21.9974 13.8568 -9.6422 TIMING: 48049000 CPU: 90736.1, 0.00970277/step Wall: 90736.1, 0.00970277/step, 5.25836 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48049000 1862.2177 10291.5417 6841.0656 99.2912 -81594.4233 569.7417 0.0000 0.0000 24410.3390 -37520.2264 310.2098 -61930.5654 -37347.3013 309.2542 39.6640 64.1683 349640.0375 -5.1933 -5.1832 PRESSURE: 48049500 335.75 -111.878 -68.5207 -111.878 312.851 174.354 -68.5207 174.354 335.887 GPRESSURE: 48049500 455.558 -165.174 39.7672 -112.093 142.32 289.525 -98.4897 73.1671 374.2 PRESSAVG: 48049500 22.0052 4.4435 -3.35873 4.4435 16.1733 32.1252 -3.35873 32.1252 -6.80205 GPRESSAVG: 48049500 22.0464 4.47944 -1.55412 5.20968 15.3209 33.4146 -3.54708 31.1441 -7.22361 TIMING: 48049500 CPU: 90741, 0.00961945/step Wall: 90741, 0.00961945/step, 5.21187 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48049500 1898.4421 10334.9433 6871.5372 86.3766 -81742.3505 714.5139 0.0000 0.0000 24330.3463 -37506.1911 309.1932 -61836.5374 -37329.6772 308.9317 328.1625 324.0257 349697.7482 10.4588 10.0479 WRITING COORDINATES TO DCD FILE AT STEP 48050000 WRITING COORDINATES TO RESTART FILE AT STEP 48050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48050000 17.3768 213.108 48.7747 213.108 -271.896 19.6334 48.7747 19.6334 438.473 GPRESSURE: 48050000 -77.347 63.6853 38.6428 98.0896 -212.139 192.547 -57.0748 8.77653 434.181 PRESSAVG: 48050000 65.2341 34.1801 -27.517 34.1801 5.92647 -5.84994 -27.517 -5.84994 12.038 GPRESSAVG: 48050000 61.8138 33.7857 -27.7069 34.9474 4.63296 -7.06982 -27.4924 -5.12184 12.1216 TIMING: 48050000 CPU: 90745.8, 0.00971073/step Wall: 90745.8, 0.00971073/step, 5.25998 hours remaining, 3952.136719 MB of memory 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 1896.9911 10249.7741 6906.5004 77.6194 -81322.1313 567.4331 0.0000 0.0000 24304.0912 -37319.7221 308.8596 -61623.8133 -37140.6266 308.6581 61.3179 48.2316 350060.9964 27.7328 26.1895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48050000 WRITING VELOCITIES TO RESTART FILE AT STEP 48050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48050500 -272.742 -148.627 336.793 -148.627 230.441 -71.1034 336.793 -71.1034 -180.078 GPRESSURE: 48050500 -276.518 -37.1554 206.117 -35.2649 244.609 -83.6315 237.606 -180.655 -116.921 PRESSAVG: 48050500 20.4573 20.6645 0.210686 20.6645 -0.507095 6.91741 0.210686 6.91741 23.13 GPRESSAVG: 48050500 20.5657 21.1314 -0.000890396 20.4374 -0.468246 9.33439 0.676293 5.34232 21.8028 TIMING: 48050500 CPU: 90750.6, 0.00965657/step Wall: 90750.6, 0.00965657/step, 5.2293 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48050500 1939.2346 10375.8854 6932.6789 92.4628 -81588.6670 632.9329 0.0000 0.0000 24317.2921 -37298.1804 309.0273 -61615.4724 -37127.2832 309.1350 -74.1264 -49.6100 350071.1547 14.3601 13.9667 LDB: ============= START OF LOAD BALANCING ============== 90752.8 LDB: ============== END OF LOAD BALANCING =============== 90752.8 LDB: =============== DONE WITH MIGRATION ================ 90752.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90753.2 LDB: Largest compute 2527 load 0.042536 is 12.9% of average load 0.329861 LDB: Average compute 0.012477 is 3.8% of average load 0.329861 LDB: TIME 90753.2 LOAD: AVG 0.329861 MAX 0.360185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90753.2 LOAD: AVG 0.329861 MAX 0.360185 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90753.2 LOAD: AVG 0.329861 MAX 0.349286 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90753.2 LDB: =============== DONE WITH MIGRATION ================ 90753.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48051000 157.533 -241.508 216.383 -241.508 625.586 61.517 216.383 61.517 61.8133 GPRESSURE: 48051000 289.296 -196.614 261.182 -222.479 478.158 144.119 74.3475 252.933 87.8401 PRESSAVG: 48051000 85.9113 34.6489 -33.8123 34.6489 -81.8994 72.1078 -33.8123 72.1078 3.18126 GPRESSAVG: 48051000 85.7216 32.8691 -34.1631 35.8222 -82.9666 74.5001 -33.0084 72.1458 3.07508 TIMING: 48051000 CPU: 90755.5, 0.00972816/step Wall: 90755.5, 0.00972816/step, 5.26672 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48051000 1900.0280 10432.9699 6874.2163 90.4536 -81390.7798 623.5016 0.0000 0.0000 24277.3390 -37192.2714 308.5196 -61469.6104 -37019.7572 309.1437 281.6441 285.0979 350037.4894 2.3977 1.9434 PRESSURE: 48051500 -642.232 54.1986 -229.182 54.1986 -500.862 255.137 -229.182 255.137 -146.55 GPRESSURE: 48051500 -635.065 154.792 -290.275 137.209 -352.934 101.058 -188.585 139.224 -226.138 PRESSAVG: 48051500 38.0188 -31.3984 39.3492 -31.3984 -36.0249 33.9059 39.3492 33.9059 5.71687 GPRESSAVG: 48051500 37.9966 -30.59 39.5114 -31.2724 -35.3807 32.105 38.7293 36.2135 6.13494 TIMING: 48051500 CPU: 90760.3, 0.00964364/step Wall: 90760.3, 0.00964364/step, 5.21962 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48051500 1900.0814 10477.5315 6886.2474 97.3515 -81473.1474 568.4984 0.0000 0.0000 24312.4895 -37230.9478 308.9663 -61543.4373 -37056.3445 309.4806 -429.8813 -404.7122 350852.5130 2.5703 2.9170 PRESSURE: 48052000 150.064 19.1744 276.822 19.1744 353.01 -281.622 276.822 -281.622 85.8108 GPRESSURE: 48052000 212.06 32.2176 295.668 190.201 340.339 -182.565 88.7675 -148.285 97.4278 PRESSAVG: 48052000 13.0684 36.1463 6.7225 36.1463 -20.6822 26.198 6.7225 26.198 2.414 GPRESSAVG: 48052000 13.7889 35.8294 5.1769 35.6329 -20.929 26.9816 7.05279 22.3959 3.85916 TIMING: 48052000 CPU: 90765.1, 0.00962078/step Wall: 90765.1, 0.00962078/step, 5.20591 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48052000 1844.9284 10427.9300 6911.6834 86.6127 -81638.5402 762.5187 0.0000 0.0000 24393.7734 -37211.0937 309.9992 -61604.8671 -37031.5935 310.5985 196.2950 216.6088 350926.9243 -1.7332 -1.0937 LDB: ============= START OF LOAD BALANCING ============== 90768.3 LDB: ============== END OF LOAD BALANCING =============== 90768.3 LDB: =============== DONE WITH MIGRATION ================ 90768.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90768.7 LDB: Largest compute 2527 load 0.043350 is 13.1% of average load 0.331419 LDB: Average compute 0.012458 is 3.8% of average load 0.331419 LDB: TIME 90768.7 LOAD: AVG 0.331419 MAX 0.353282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90768.7 LOAD: AVG 0.331419 MAX 0.353282 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90768.7 LOAD: AVG 0.331419 MAX 0.350413 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90768.7 LDB: =============== DONE WITH MIGRATION ================ 90768.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48052500 -55.2313 91.2112 194.704 91.2112 62.9912 -298.939 194.704 -298.939 734.168 GPRESSURE: 48052500 92.7808 -26.3943 77.7409 82.1753 69.4382 -22.5307 79.8556 -235.547 700.744 PRESSAVG: 48052500 53.9758 -52.1687 12.7342 -52.1687 -52.0823 9.60148 12.7342 9.60148 -16.7864 GPRESSAVG: 48052500 54.3615 -52.5744 12.1807 -51.5603 -51.7563 9.92766 12.0839 8.83835 -16.0723 TIMING: 48052500 CPU: 90770, 0.00965365/step Wall: 90770, 0.00965366/step, 5.22236 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48052500 1903.1642 10384.6066 6906.0750 87.4997 -81628.0190 726.5991 0.0000 0.0000 24510.5683 -37109.5061 311.4835 -61620.0744 -36931.4361 309.6084 247.3092 287.6543 351777.2685 -4.9643 -4.4890 PRESSURE: 48053000 302.253 -109.488 347.154 -109.488 -423.15 -76.2187 347.154 -76.2187 528.357 GPRESSURE: 48053000 347.608 -336.156 200.078 -45.6883 -348.818 -62.8795 272.06 131.444 524.72 PRESSAVG: 48053000 -7.18953 -71.1479 15.8884 -71.1479 -7.76173 20.4176 15.8884 20.4176 -0.619454 GPRESSAVG: 48053000 -6.08984 -69.3897 15.1147 -70.7704 -8.81045 20.9946 16.9572 19.7767 1.2204 TIMING: 48053000 CPU: 90774.8, 0.00965697/step Wall: 90774.8, 0.00965697/step, 5.22281 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48053000 1934.7933 10472.7310 6850.9852 92.7833 -81772.3209 848.7608 0.0000 0.0000 24525.2843 -37046.9831 311.6705 -61572.2674 -36861.4056 310.0777 135.8199 174.5034 350257.7691 -5.1902 -4.5600 PRESSURE: 48053500 119.754 179.802 46.2016 179.802 -407.806 -59.8002 46.2016 -59.8002 -240.958 GPRESSURE: 48053500 198.085 72.8813 67.2234 184.994 -359.688 -3.3139 -80.4863 -57.1854 -326.059 PRESSAVG: 48053500 10.1708 11.2761 19.407 11.2761 19.4988 15.0248 19.407 15.0248 33.3545 GPRESSAVG: 48053500 8.54461 11.2587 21.507 10.6686 20.6316 13.4862 19.546 15.5688 33.0539 TIMING: 48053500 CPU: 90779.6, 0.00968303/step Wall: 90779.6, 0.00968303/step, 5.23556 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48053500 1967.6321 10246.5937 6832.7728 89.8326 -81255.1956 529.4181 0.0000 0.0000 24608.6929 -36980.2534 312.7305 -61588.9462 -36797.4827 311.8537 -176.3366 -162.5539 351526.4590 21.0081 20.7434 LDB: ============= START OF LOAD BALANCING ============== 90783.7 LDB: ============== END OF LOAD BALANCING =============== 90783.7 LDB: =============== DONE WITH MIGRATION ================ 90783.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90784.1 LDB: Largest compute 2522 load 0.041351 is 12.5% of average load 0.330307 LDB: Average compute 0.012458 is 3.8% of average load 0.330307 LDB: TIME 90784.1 LOAD: AVG 0.330307 MAX 0.353322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90784.1 LOAD: AVG 0.330307 MAX 0.353322 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90784.1 LOAD: AVG 0.330307 MAX 0.34955 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90784.1 LDB: =============== DONE WITH MIGRATION ================ 90784.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48054000 603.181 82.8525 -45.866 82.8525 259.561 -30.8154 -45.866 -30.8154 415.232 GPRESSURE: 48054000 587.762 -39.3803 -35.9573 157.599 360.934 -127.534 -15.1715 16.7099 455.742 PRESSAVG: 48054000 -13.1266 -27.6379 18.0635 -27.6379 12.8321 7.54055 18.0635 7.54055 -7.67517 GPRESSAVG: 48054000 -11.525 -30.3521 16.8462 -27.3277 12.4317 6.70295 19.6127 7.45799 -5.86205 TIMING: 48054000 CPU: 90784.5, 0.00965909/step Wall: 90784.5, 0.00965909/step, 5.22128 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48054000 1916.2961 10515.2971 6973.3003 92.8963 -81834.6706 1057.3964 0.0000 0.0000 24294.1725 -36985.3120 308.7335 -61279.4844 -36809.9193 311.0309 425.9914 468.1458 350828.0707 -2.6566 -1.6518 PRESSURE: 48054500 -412.609 6.91526 279.172 6.91526 -43.2592 57.5793 279.172 57.5793 145.003 GPRESSURE: 48054500 -299.917 -113.003 239.444 -65.8309 -90.3053 -70.9666 41.5207 -42.5573 69.3858 PRESSAVG: 48054500 -72.7377 -1.66938 9.07679 -1.66938 49.3917 -19.9429 9.07679 -19.9429 -8.21499 GPRESSAVG: 48054500 -70.405 -1.17999 6.57988 -2.91761 49.1419 -17.5919 11.1757 -21.3982 -8.93317 TIMING: 48054500 CPU: 90789.3, 0.0096649/step Wall: 90789.3, 0.0096649/step, 5.22307 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48054500 1875.9901 10410.5322 6868.5659 89.2380 -81165.0698 537.8912 0.0000 0.0000 24556.8714 -36825.9810 312.0719 -61382.8524 -36644.1549 311.6248 -103.6216 -106.9454 352230.4718 -10.5203 -10.0654 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 774.251 -73.1917 -160.311 -73.1917 410.945 -221.255 -160.311 -221.255 38.3702 GPRESSURE: 48055000 716.884 -136.707 -219.553 -123.619 504.649 -107.138 -66.434 -155.167 24.1705 PRESSAVG: 48055000 24.4307 15.2722 15.4729 15.2722 -48.9504 8.81906 15.4729 8.81906 3.02513 GPRESSAVG: 48055000 22.7722 13.3164 15.9783 14.1165 -49.9007 8.72498 15.2977 11.4541 1.58204 TIMING: 48055000 CPU: 90794.2, 0.00971979/step Wall: 90794.2, 0.00971979/step, 5.25138 hours remaining, 3952.136719 MB of memory 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 1850.4792 10364.2269 6908.7015 84.7429 -81538.7385 837.0320 0.0000 0.0000 24389.1946 -37104.3613 309.9411 -61493.5559 -36926.1594 310.9413 407.8554 415.2348 349997.9807 -7.1649 -8.5155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48055000 LDB: ============= START OF LOAD BALANCING ============== 90799.3 LDB: ============== END OF LOAD BALANCING =============== 90799.3 LDB: =============== DONE WITH MIGRATION ================ 90799.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90799.7 LDB: Largest compute 2527 load 0.041870 is 12.7% of average load 0.330103 LDB: Average compute 0.012474 is 3.8% of average load 0.330103 LDB: TIME 90799.7 LOAD: AVG 0.330103 MAX 0.352156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90799.7 LOAD: AVG 0.330103 MAX 0.352156 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90799.7 LOAD: AVG 0.330103 MAX 0.349731 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90799.7 LDB: =============== DONE WITH MIGRATION ================ 90799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48055500 -272.446 -35.0937 151.61 -35.0937 415.124 -57.6028 151.61 -57.6028 1.9941 GPRESSURE: 48055500 -129.69 -130.245 133.344 13.281 342.884 -224.807 333.048 150.156 8.83867 PRESSAVG: 48055500 -39.0222 15.4489 -13.3011 15.4489 -8.92952 -26.7435 -13.3011 -26.7435 16.3001 GPRESSAVG: 48055500 -38.4012 17.4722 -11.4313 15.4224 -8.51048 -25.4478 -14.2056 -26.8227 16.7494 TIMING: 48055500 CPU: 90799, 0.00977137/step Wall: 90799, 0.00977137/step, 5.2779 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48055500 1871.7001 10384.5024 6940.2949 83.8399 -81557.1534 657.1276 0.0000 0.0000 24555.4177 -37064.2708 312.0534 -61619.6885 -36888.9046 311.1766 48.2239 74.0109 350438.2065 -10.5505 -10.0541 PRESSURE: 48056000 245.205 -74.9813 -28.0652 -74.9813 99.3838 218.521 -28.0652 218.521 -146.111 GPRESSURE: 48056000 168.342 10.7977 37.6184 -218.262 200.192 249.634 -133.409 22.3832 -145.186 PRESSAVG: 48056000 -16.8418 11.0637 46.7888 11.0637 32.3902 -52.2929 46.7888 -52.2929 -21.9628 GPRESSAVG: 48056000 -17.2225 10.2373 45.701 11.612 33.2795 -53.5473 47.6318 -54.6296 -22.5676 TIMING: 48056000 CPU: 90803.9, 0.00965837/step Wall: 90803.9, 0.00965837/step, 5.21552 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48056000 1891.9082 10360.2682 6865.2566 84.6881 -81386.5753 548.7282 0.0000 0.0000 24254.7361 -37380.9898 308.2323 -61635.7259 -37206.6425 309.7409 66.1593 74.4493 350669.8417 -2.1381 -2.1702 PRESSURE: 48056500 377.005 403.834 214.1 403.834 138.195 103.335 214.1 103.335 -117.174 GPRESSURE: 48056500 375.492 18.2501 248.902 424.55 181.845 96.9074 172.312 2.05694 -119.175 PRESSAVG: 48056500 -60.4179 -1.02077 1.90169 -1.02077 63.2271 -35.5211 1.90169 -35.5211 -3.80129 GPRESSAVG: 48056500 -60.4348 0.6431 1.88972 -0.516608 61.719 -34.6486 1.32481 -35.4814 -3.84005 TIMING: 48056500 CPU: 90808.7, 0.00965737/step Wall: 90808.7, 0.00965737/step, 5.21364 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48056500 1897.0089 10323.8039 6846.5119 88.4148 -81499.4242 499.1723 0.0000 0.0000 24504.3428 -37340.1695 311.4044 -61844.5123 -37151.5043 309.2853 132.6751 146.0540 348766.8786 -0.3307 -0.8520 LDB: ============= START OF LOAD BALANCING ============== 90814.8 LDB: ============== END OF LOAD BALANCING =============== 90814.8 LDB: =============== DONE WITH MIGRATION ================ 90814.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90815.1 LDB: Largest compute 2522 load 0.045913 is 13.9% of average load 0.330387 LDB: Average compute 0.012467 is 3.8% of average load 0.330387 LDB: TIME 90815.2 LOAD: AVG 0.330387 MAX 0.357134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90815.2 LOAD: AVG 0.330387 MAX 0.357134 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90815.2 LOAD: AVG 0.330387 MAX 0.349781 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90815.2 LDB: =============== DONE WITH MIGRATION ================ 90815.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48057000 248.634 -284.463 -346.932 -284.463 181.74 217.709 -346.932 217.709 347.337 GPRESSURE: 48057000 374.173 -307.601 -242.269 -356.199 134.188 157.527 -563.382 260.457 297.533 PRESSAVG: 48057000 6.21063 35.9769 -9.47705 35.9769 21.3078 -46.9169 -9.47705 -46.9169 -21.5497 GPRESSAVG: 48057000 4.87582 33.6852 -10.2235 38.1994 20.764 -46.1939 -10.2988 -44.52 -20.7277 TIMING: 48057000 CPU: 90813.5, 0.00969233/step Wall: 90813.5, 0.00969233/step, 5.23116 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48057000 1895.8543 10328.1996 6849.8388 90.0834 -81549.5977 672.9033 0.0000 0.0000 24456.4189 -37256.2994 310.7954 -61712.7183 -37075.9915 308.5275 259.2368 268.6314 350617.7052 1.9896 1.6374 PRESSURE: 48057500 -227.132 495.002 -11.5701 495.002 -483.967 -60.6828 -11.5701 -60.6828 -210.095 GPRESSURE: 48057500 -158.561 459.244 -28.8796 506.387 -432.393 -226.378 -190.522 74.5657 -274.84 PRESSAVG: 48057500 -10.5965 33.9362 1.40887 33.9362 41.7488 -20.8565 1.40887 -20.8565 -6.53849 GPRESSAVG: 48057500 -11.0456 34.3002 1.26532 32.0465 42.4854 -21.9093 3.14119 -18.4698 -6.48765 TIMING: 48057500 CPU: 90818.4, 0.00966476/step Wall: 90818.4, 0.00966476/step, 5.21494 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48057500 1896.4072 10500.4930 6890.8627 79.1612 -81328.2985 590.0110 0.0000 0.0000 24319.7636 -37051.5997 309.0587 -61371.3633 -36880.3882 309.3673 -307.0647 -288.5978 350950.6959 8.2046 8.3174 PRESSURE: 48058000 546.214 -139.458 -363.127 -139.458 -250.337 74.8399 -363.127 74.8399 -12.3593 GPRESSURE: 48058000 390.285 26.4663 -289.215 -302.923 -94.7905 13.7858 -249.486 271.485 42.4785 PRESSAVG: 48058000 -31.4693 -6.10693 14.5732 -6.10693 -9.20178 -8.08522 14.5732 -8.08522 -21.1398 GPRESSAVG: 48058000 -32.2106 -7.08534 14.0267 -7.1352 -10.3424 -9.43634 16.1296 -8.79717 -19.1665 TIMING: 48058000 CPU: 90823.2, 0.00971273/step Wall: 90823.2, 0.00971273/step, 5.23948 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48058000 1899.9637 10586.5586 6876.3812 91.7440 -81507.5483 758.0752 0.0000 0.0000 24297.8066 -36997.0191 308.7797 -61294.8257 -36827.8334 310.4548 94.5057 112.6577 351495.3444 -20.6036 -20.5732 PRESSURE: 48058500 -268.53 89.3634 261.384 89.3634 -168.962 394.249 261.384 394.249 147.883 GPRESSURE: 48058500 -309.557 -88.3739 83.9925 89.0693 -46.1216 381.393 212.693 305.34 58.711 PRESSAVG: 48058500 21.6477 -10.887 18.46 -10.887 20.2115 -47.3024 18.46 -47.3024 42.111 GPRESSAVG: 48058500 20.4555 -12.3358 19.9768 -10.6147 21.7118 -46.1248 19.1145 -49.6343 40.1966 TIMING: 48058500 CPU: 90828.1, 0.00968522/step Wall: 90828.1, 0.00968522/step, 5.22329 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48058500 1921.2094 10471.9717 6841.3541 96.2325 -81416.9429 502.5682 0.0000 0.0000 24356.0920 -37227.5150 309.5204 -61583.6070 -37047.9312 310.0712 -96.5366 -98.9893 351828.2522 27.9901 27.4546 LDB: ============= START OF LOAD BALANCING ============== 90830.3 LDB: ============== END OF LOAD BALANCING =============== 90830.3 LDB: =============== DONE WITH MIGRATION ================ 90830.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90830.7 LDB: Largest compute 132 load 0.042073 is 12.7% of average load 0.331894 LDB: Average compute 0.012469 is 3.8% of average load 0.331894 LDB: TIME 90830.7 LOAD: AVG 0.331894 MAX 0.358479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90830.7 LOAD: AVG 0.331894 MAX 0.358479 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90830.7 LOAD: AVG 0.331894 MAX 0.34894 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90830.7 LDB: =============== DONE WITH MIGRATION ================ 90830.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48059000 -155.779 -265.665 -169.059 -265.665 -51.448 -142.379 -169.059 -142.379 337.651 GPRESSURE: 48059000 -8.40842 -309.76 -118.635 -61.7578 -22.5569 -334.937 -80.1721 -40.7524 207.319 PRESSAVG: 48059000 63.3346 -33.2551 20.0491 -33.2551 -74.2967 -32.8458 20.0491 -32.8458 -15.6769 GPRESSAVG: 48059000 62.8643 -33.1824 18.4281 -33.2097 -75.3621 -32.242 21.8805 -32.468 -15.4766 TIMING: 48059000 CPU: 90832.9, 0.00968449/step Wall: 90832.9, 0.00968449/step, 5.22156 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48059000 1880.2203 10431.4311 6885.4795 88.8397 -81888.7975 846.1651 0.0000 0.0000 24220.1510 -37536.5108 307.7928 -61756.6617 -37362.2804 308.7111 43.4748 58.7846 350784.1676 -8.8797 -9.3248 PRESSURE: 48059500 101.608 -180.823 -204.792 -180.823 -341.971 116.31 -204.792 116.31 -496.73 GPRESSURE: 48059500 112.369 -41.4796 -301.924 -200.388 -256.812 196.628 -266.77 24.3345 -553.263 PRESSAVG: 48059500 -1.3756 23.1638 -18.7655 23.1638 -47.9552 -62.0376 -18.7655 -62.0376 7.63384 GPRESSAVG: 48059500 -2.50021 24.0699 -19.8188 22.9811 -46.6143 -61.6139 -20.0493 -64.3698 6.73451 TIMING: 48059500 CPU: 90837.7, 0.00965357/step Wall: 90837.7, 0.00965357/step, 5.20354 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48059500 1924.8191 10432.7936 6873.7879 91.8388 -81760.2885 645.0695 0.0000 0.0000 24278.1875 -37513.7922 308.5304 -61791.9796 -37335.2519 308.9778 -245.6974 -232.5685 350169.2826 -13.8990 -14.1267 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 -41.1163 -227.964 -124.202 -227.964 13.0683 73.3384 -124.202 73.3384 199.281 GPRESSURE: 48060000 -22.7557 -255.677 -27.6988 -164.562 17.0657 -13.3307 -154.389 -6.07314 276.112 PRESSAVG: 48060000 56.7402 28.3402 -30.8472 28.3402 12.4509 -27.8126 -30.8472 -27.8126 14.5176 GPRESSAVG: 48060000 56.2079 25.4959 -29.8245 29.0784 14.0231 -26.1728 -28.8986 -27.4381 14.0472 TIMING: 48060000 CPU: 90842.6, 0.00974543/step Wall: 90842.6, 0.00974543/step, 5.2517 hours remaining, 3952.136719 MB of memory 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 1872.6152 10385.9926 6870.4679 105.5724 -81895.8249 795.5766 0.0000 0.0000 24232.8359 -37632.7642 307.9540 -61865.6001 -37461.9029 308.4511 57.0775 90.1408 350140.0152 27.9029 28.0927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48060000 LDB: ============= START OF LOAD BALANCING ============== 90845.8 LDB: ============== END OF LOAD BALANCING =============== 90845.8 LDB: =============== DONE WITH MIGRATION ================ 90845.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90846.2 LDB: Largest compute 2527 load 0.045592 is 13.7% of average load 0.331842 LDB: Average compute 0.012461 is 3.8% of average load 0.331842 LDB: TIME 90846.2 LOAD: AVG 0.331842 MAX 0.356309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90846.2 LOAD: AVG 0.331842 MAX 0.356309 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90846.2 LOAD: AVG 0.331842 MAX 0.350874 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90846.2 LDB: =============== DONE WITH MIGRATION ================ 90846.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48060500 -213.534 363.33 -62.2637 363.33 239.494 -84.6746 -62.2637 -84.6746 -121.485 GPRESSURE: 48060500 -118.628 164.55 9.14032 334.056 205.591 -75.9498 -53.2144 -185.78 -19.5119 PRESSAVG: 48060500 3.96575 -43.1642 -21.1296 -43.1642 65.5443 15.8752 -21.1296 15.8752 -2.04061 GPRESSAVG: 48060500 4.16297 -41.8053 -19.4101 -43.608 64.6508 15.6559 -20.6153 16.3264 -1.56779 TIMING: 48060500 CPU: 90847.5, 0.00974487/step Wall: 90847.5, 0.00974487/step, 5.25005 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48060500 1903.0857 10389.2174 6855.2227 84.2595 -81891.2878 747.1157 0.0000 0.0000 24131.9206 -37780.4662 306.6716 -61912.3868 -37611.8648 308.2307 -31.8418 22.4838 350505.5722 22.4898 22.4153 PRESSURE: 48061000 -90.8662 32.6268 -29.2684 32.6268 718.405 -20.8317 -29.2684 -20.8317 71.594 GPRESSURE: 48061000 41.9263 36.1849 -36.8313 176.909 616.187 -179.439 125.56 5.12443 106.282 PRESSAVG: 48061000 20.6387 31.991 -49.946 31.991 -30.0226 -112.301 -49.946 -112.301 25.4033 GPRESSAVG: 48061000 21.0176 31.3171 -50.9332 34.8389 -31.5572 -113.695 -48.7966 -108.737 25.187 TIMING: 48061000 CPU: 90852.4, 0.00975448/step Wall: 90852.4, 0.00975448/step, 5.25387 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48061000 1829.9420 10408.5219 6875.4781 91.3756 -81620.4942 712.8775 0.0000 0.0000 24331.9572 -37370.3418 309.2137 -61702.2991 -37197.1853 307.6865 233.0442 254.7982 351386.4406 5.3398 4.8825 PRESSURE: 48061500 -56.8757 -85.9707 85.2187 -85.9707 -64.9622 -134.997 85.2187 -134.997 543.558 GPRESSURE: 48061500 25.3538 -174.706 -39.9959 -112.907 -24.5768 -170.703 255.081 -81.8656 535.405 PRESSAVG: 48061500 -31.968 -13.7663 40.5359 -13.7663 -4.00745 -37.7127 40.5359 -37.7127 17.0999 GPRESSAVG: 48061500 -29.9006 -14.3095 41.4799 -15.1512 -5.69517 -35.6489 40.9835 -36.6628 18.4485 TIMING: 48061500 CPU: 90857.2, 0.00970713/step Wall: 90857.2, 0.00970713/step, 5.22702 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48061500 1898.2200 10476.7832 6862.6479 93.0704 -81578.3994 619.3030 0.0000 0.0000 24202.2324 -37426.1425 307.5651 -61628.3749 -37247.1612 309.1722 140.5733 178.7272 350340.8549 -6.2919 -5.7158 LDB: ============= START OF LOAD BALANCING ============== 90861.4 LDB: ============== END OF LOAD BALANCING =============== 90861.4 LDB: =============== DONE WITH MIGRATION ================ 90861.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90861.8 LDB: Largest compute 2522 load 0.043788 is 13.2% of average load 0.330495 LDB: Average compute 0.012433 is 3.8% of average load 0.330495 LDB: TIME 90861.8 LOAD: AVG 0.330495 MAX 0.351949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90861.8 LOAD: AVG 0.330495 MAX 0.351949 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90861.8 LOAD: AVG 0.330495 MAX 0.350078 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90861.8 LDB: =============== DONE WITH MIGRATION ================ 90861.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48062000 -451.276 -207.825 212.44 -207.825 -398.569 82.9767 212.44 82.9767 -232.312 GPRESSURE: 48062000 -536.644 -29.2846 199.587 -133.339 -313.899 -68.7261 145.623 106.766 -176.036 PRESSAVG: 48062000 -2.63472 -19.7939 7.12057 -19.7939 -18.5958 -49.3631 7.12057 -49.3631 11.0555 GPRESSAVG: 48062000 -3.08363 -19.9185 6.82112 -18.1819 -17.6107 -48.6413 9.05743 -49.1148 9.56987 TIMING: 48062000 CPU: 90862.1, 0.00976492/step Wall: 90862.1, 0.00976492/step, 5.25678 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48062000 1936.6396 10404.6738 6901.5937 106.4240 -81283.7670 507.5951 0.0000 0.0000 24197.5489 -37229.2919 307.5056 -61426.8409 -37053.8288 309.5362 -360.7190 -342.1929 351103.2532 -3.3917 -3.7081 PRESSURE: 48062500 123.706 154.545 146.41 154.545 -53.5991 22.9977 146.41 22.9977 -322.492 GPRESSURE: 48062500 117.199 80.8537 -55.3612 166.155 -41.3864 31.4938 224.882 7.90507 -331.399 PRESSAVG: 48062500 13.3073 -9.84373 8.8564 -9.84373 -31.1327 -26.5489 8.8564 -26.5489 -9.81678 GPRESSAVG: 48062500 12.9843 -7.04449 7.66235 -11.9548 -30.7536 -26.8372 9.63979 -29.0045 -9.28839 TIMING: 48062500 CPU: 90867, 0.0097595/step Wall: 90867, 0.0097595/step, 5.25251 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48062500 1922.5732 10422.5996 6887.8975 82.4154 -81524.8458 581.0662 0.0000 0.0000 24352.8232 -37275.4707 309.4788 -61628.2939 -37094.9396 309.4844 -84.1282 -85.1953 349760.3857 -9.2141 -9.0192 PRESSURE: 48063000 373.299 -67.4344 161.728 -67.4344 -192.607 437.421 161.728 437.421 126.392 GPRESSURE: 48063000 295.396 -107.276 -27.5285 -162.315 -65.0998 188.79 264.369 337.185 100.865 PRESSAVG: 48063000 41.4784 36.6233 -16.3766 36.6233 -35.0802 -28.6967 -16.3766 -28.6967 18.7118 GPRESSAVG: 48063000 39.7764 38.6859 -16.5542 37.0794 -35.9916 -28.6843 -17.9009 -27.2502 19.286 TIMING: 48063000 CPU: 90871.8, 0.00964962/step Wall: 90871.8, 0.00964962/step, 5.19203 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48063000 1921.9290 10468.3622 6889.5555 95.7877 -81728.3596 667.4781 0.0000 0.0000 24562.8341 -37122.4129 312.1477 -61685.2470 -36940.8364 310.0092 102.3612 110.3870 350335.1086 8.3700 7.6903 LDB: ============= START OF LOAD BALANCING ============== 90876.9 LDB: ============== END OF LOAD BALANCING =============== 90876.9 LDB: =============== DONE WITH MIGRATION ================ 90876.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90877.3 LDB: Largest compute 95 load 0.044492 is 13.5% of average load 0.329975 LDB: Average compute 0.012496 is 3.8% of average load 0.329975 LDB: TIME 90877.3 LOAD: AVG 0.329975 MAX 0.353524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90877.3 LOAD: AVG 0.329975 MAX 0.353524 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90877.3 LOAD: AVG 0.329975 MAX 0.349375 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90877.3 LDB: =============== DONE WITH MIGRATION ================ 90877.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48063500 -234.829 49.3391 -183.38 49.3391 231.756 137.375 -183.38 137.375 -208.057 GPRESSURE: 48063500 -347.873 -85.3097 -278.169 -0.416845 199.385 122.101 -174.916 -22.9587 -98.1687 PRESSAVG: 48063500 -13.7674 -10.769 23.3111 -10.769 -4.60233 -29.1122 23.3111 -29.1122 0.89682 GPRESSAVG: 48063500 -13.4509 -10.875 25.1072 -10.6612 -4.57856 -29.8792 24.346 -28.387 1.47987 TIMING: 48063500 CPU: 90876.7, 0.00974784/step Wall: 90876.7, 0.00974784/step, 5.24353 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48063500 1908.0867 10507.0905 6890.8533 88.5667 -81590.8604 550.5954 0.0000 0.0000 24385.0359 -37260.6318 309.8882 -61645.6677 -37071.5066 309.9544 -70.3770 -82.2192 350371.7456 -5.8243 -5.5165 PRESSURE: 48064000 17.6589 -114.572 149.15 -114.572 -161.687 -208.625 149.15 -208.625 82.6224 GPRESSURE: 48064000 43.2794 87.4465 157.726 -123.65 -16.6737 -322.124 187.401 -235.985 -108.519 PRESSAVG: 48064000 69.3964 24.261 43.2984 24.261 19.8101 -20.1405 43.2984 -20.1405 16.3193 GPRESSAVG: 48064000 70.2041 22.6179 43.4582 23.08 20.6748 -20.1765 41.7918 -22.4913 15.7418 TIMING: 48064000 CPU: 90881.5, 0.00968119/step Wall: 90881.5, 0.00968119/step, 5.20633 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48064000 1979.6951 10336.5499 6924.3184 88.2494 -81680.9270 652.1234 0.0000 0.0000 24312.5008 -37387.4899 308.9664 -61699.9907 -37211.6536 309.5666 -20.4686 -27.3045 349879.5857 35.1753 35.5402 PRESSURE: 48064500 -33.4679 225.169 -307.291 225.169 -375.658 59.825 -307.291 59.825 -92.6679 GPRESSURE: 48064500 81.8231 167.531 -362.812 299.279 -372.853 64.1667 -147.552 147.324 -204.334 PRESSAVG: 48064500 58.002 54.4621 32.5734 54.4621 -8.94586 38.22 32.5734 38.22 18.5533 GPRESSAVG: 48064500 57.9256 52.8783 31.4626 55.1247 -9.48902 37.9688 34.3468 38.9598 17.8855 TIMING: 48064500 CPU: 90886.4, 0.0096927/step Wall: 90886.4, 0.0096927/step, 5.21117 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48064500 1891.8545 10435.5247 6910.8710 94.7199 -81514.1534 569.2857 0.0000 0.0000 24450.0548 -37161.8428 310.7145 -61611.8976 -36978.1115 308.8551 -167.2645 -165.1215 349504.4598 22.5365 22.1074 LDB: ============= START OF LOAD BALANCING ============== 90892.4 LDB: ============== END OF LOAD BALANCING =============== 90892.4 LDB: =============== DONE WITH MIGRATION ================ 90892.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90892.8 LDB: Largest compute 2464 load 0.044402 is 13.4% of average load 0.331955 LDB: Average compute 0.012509 is 3.8% of average load 0.331955 LDB: TIME 90892.8 LOAD: AVG 0.331955 MAX 0.354238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90892.8 LOAD: AVG 0.331955 MAX 0.354238 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90892.8 LOAD: AVG 0.331955 MAX 0.351661 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90892.8 LDB: =============== DONE WITH MIGRATION ================ 90892.8 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 80.3485 587.538 69.1897 587.538 -219.929 -235.644 69.1897 -235.644 630.66 GPRESSURE: 48065000 196.271 210.439 132.534 699.203 -240.05 -160.358 134.373 -57.6487 558.932 PRESSAVG: 48065000 17.9328 65.1764 -27.7145 65.1764 -24.0595 70.6697 -27.7145 70.6697 0.889976 GPRESSAVG: 48065000 20.0357 64.9484 -27.4838 64.4788 -24.4586 70.8247 -27.6955 71.6831 0.472658 TIMING: 48065000 CPU: 90891.2, 0.00972895/step Wall: 90891.2, 0.00972895/step, 5.22931 hours remaining, 3952.136719 MB of memory 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 1923.4887 10352.8604 6916.7622 95.8517 -81500.7750 615.9524 0.0000 0.0000 24332.8737 -37262.9860 309.2253 -61595.8597 -37092.9197 309.4922 163.6929 171.7178 350155.3461 -1.7456 -1.3168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48065000 PRESSURE: 48065500 31.426 108.137 522.692 108.137 0.650964 -281.32 522.692 -281.32 -242.642 GPRESSURE: 48065500 83.4161 227.767 352.134 279.685 25.924 -210.128 374.582 -94.4682 -321.407 PRESSAVG: 48065500 -13.5555 2.86714 29.8277 2.86714 14.6193 7.89288 29.8277 7.89288 -2.79916 GPRESSAVG: 48065500 -12.8755 1.35308 28.8725 3.76013 15.1087 8.70156 29.3602 8.24728 -2.21502 TIMING: 48065500 CPU: 90896.1, 0.00968498/step Wall: 90896.1, 0.00968498/step, 5.20433 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48065500 1893.1694 10399.4914 6870.1826 96.3744 -81509.1849 760.0887 0.0000 0.0000 24251.6029 -37238.2755 308.1925 -61489.8784 -37058.0276 309.7699 -70.1885 -70.6889 351286.8754 -0.5784 0.0061 PRESSURE: 48066000 121.199 -24.0323 -301.856 -24.0323 -287.204 -116.922 -301.856 -116.922 60.1265 GPRESSURE: 48066000 126.841 139.031 -296.04 -51.8975 -60.311 -13.7092 -181.536 55.6158 -149.645 PRESSAVG: 48066000 24.7133 21.5424 49.2068 21.5424 6.07952 -30.6054 49.2068 -30.6054 -8.57044 GPRESSAVG: 48066000 22.1545 22.418 48.5137 22.0326 9.3091 -32.004 50.9517 -29.8583 -9.60281 TIMING: 48066000 CPU: 90900.9, 0.00966068/step Wall: 90900.9, 0.00966068/step, 5.18993 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48066000 1943.2617 10394.0295 6976.0791 96.5078 -81677.3030 869.8212 0.0000 0.0000 24586.6807 -36810.9230 312.4507 -61397.6037 -36630.3783 310.8392 -35.2929 -27.7050 352257.1460 7.4074 7.2869 PRESSURE: 48066500 -450.636 -18.5577 -109.716 -18.5577 -51.263 -488.428 -109.716 -488.428 298.608 GPRESSURE: 48066500 -303.853 -82.2754 13.7697 -3.30971 16.2906 -475.331 84.8332 -394.356 154.554 PRESSAVG: 48066500 30.6426 57.064 -13.0381 57.064 -35.143 -64.7761 -13.0381 -64.7761 28.0924 GPRESSAVG: 48066500 29.0338 55.0049 -12.4379 57.6008 -35.4122 -65.0382 -12.9411 -63.0387 27.9831 TIMING: 48066500 CPU: 90905.8, 0.0097383/step Wall: 90905.8, 0.0097383/step, 5.23028 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48066500 1944.1784 10468.9547 6892.1274 93.5746 -81233.6073 533.1632 0.0000 0.0000 24676.6245 -36624.9844 313.5938 -61301.6089 -36445.2068 311.9397 -67.7636 -44.3360 350165.5503 7.8640 7.2016 LDB: ============= START OF LOAD BALANCING ============== 90908 LDB: ============== END OF LOAD BALANCING =============== 90908 LDB: =============== DONE WITH MIGRATION ================ 90908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90908.4 LDB: Largest compute 782 load 0.043230 is 13.0% of average load 0.331552 LDB: Average compute 0.012507 is 3.8% of average load 0.331552 LDB: TIME 90908.4 LOAD: AVG 0.331552 MAX 0.358559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90908.4 LOAD: AVG 0.331552 MAX 0.358559 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90908.4 LOAD: AVG 0.331552 MAX 0.350931 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90908.4 LDB: =============== DONE WITH MIGRATION ================ 90908.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48067000 -193.813 -201.878 323.74 -201.878 217.078 -401.004 323.74 -401.004 382.556 GPRESSURE: 48067000 -132.834 -309.816 258.95 -187.978 351.303 -222.225 156.358 -363.707 268.524 PRESSAVG: 48067000 33.0757 47.2084 -20.4083 47.2084 48.6899 -52.2201 -20.4083 -52.2201 11.676 GPRESSAVG: 48067000 33.6834 47.0515 -20.3726 46.7101 48.2173 -51.5451 -20.8399 -52.5664 12.0908 TIMING: 48067000 CPU: 90910.7, 0.00978494/step Wall: 90910.7, 0.00978494/step, 5.25397 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48067000 1848.9043 10337.5966 6932.4766 86.9992 -81115.5034 566.7976 0.0000 0.0000 24408.4684 -36934.2606 310.1860 -61342.7290 -36750.6680 311.6978 135.2737 162.3313 350963.6809 31.1472 31.3305 PRESSURE: 48067500 -144.492 118.412 114.156 118.412 -394.224 208.897 114.156 208.897 -292.206 GPRESSURE: 48067500 -187.466 183.567 133.327 14.632 -387.968 96.9971 135.708 111.01 -326.063 PRESSAVG: 48067500 51.3636 20.7937 37.8955 20.7937 -42.7206 -19.3201 37.8955 -19.3201 5.03735 GPRESSAVG: 48067500 49.9082 21.3945 35.37 19.1625 -42.5358 -18.9283 41.339 -19.2907 4.94821 TIMING: 48067500 CPU: 90915.5, 0.00971429/step Wall: 90915.5, 0.00971429/step, 5.21469 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48067500 1892.9265 10542.5998 6907.1834 97.8734 -81295.8654 606.6373 0.0000 0.0000 24360.1744 -36888.4707 309.5723 -61248.6450 -36718.9828 310.4242 -276.9741 -300.4989 350870.2357 4.5601 4.1069 PRESSURE: 48068000 318.725 129.845 -82.5369 129.845 -441.923 -46.8085 -82.5369 -46.8085 -655.147 GPRESSURE: 48068000 304.563 97.0343 -46.0667 106.913 -287.528 -30.6122 42.1418 -64.3496 -706.224 PRESSAVG: 48068000 46.6045 -14.1174 32.9379 -14.1174 1.84004 -18.4606 32.9379 -18.4606 2.7619 GPRESSAVG: 48068000 45.7275 -14.9813 32.9031 -12.8578 0.308542 -19.2806 33.8024 -18.7646 3.78464 TIMING: 48068000 CPU: 90920.4, 0.00973351/step Wall: 90920.4, 0.00973351/step, 5.22365 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48068000 1893.2428 10376.4372 6902.0911 91.0976 -81467.4218 732.3879 0.0000 0.0000 24509.6680 -36962.4971 311.4721 -61472.1652 -36779.0327 311.2619 -259.4482 -229.7294 348790.6930 17.0688 16.6069 LDB: ============= START OF LOAD BALANCING ============== 90923.6 LDB: ============== END OF LOAD BALANCING =============== 90923.6 LDB: =============== DONE WITH MIGRATION ================ 90923.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90923.9 LDB: Largest compute 2465 load 0.042623 is 12.9% of average load 0.331368 LDB: Average compute 0.012502 is 3.8% of average load 0.331368 LDB: TIME 90924 LOAD: AVG 0.331368 MAX 0.353825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90924 LOAD: AVG 0.331368 MAX 0.353825 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90924 LOAD: AVG 0.331368 MAX 0.350846 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90924 LDB: =============== DONE WITH MIGRATION ================ 90924 Info: useSync: 1 useProxySync: 0 PRESSURE: 48068500 -460.894 356.928 261.433 356.928 -78.5777 30.4515 261.433 30.4515 -2.64008 GPRESSURE: 48068500 -484.598 299.81 269.842 128.802 85.9373 0.172043 220.602 -32.562 -25.5389 PRESSAVG: 48068500 13.8558 -20.5454 25.7902 -20.5454 -32.9447 -54.073 25.7902 -54.073 -7.78268 GPRESSAVG: 48068500 13.6004 -20.188 25.7808 -21.295 -33.4833 -52.3027 24.985 -52.706 -7.50187 TIMING: 48068500 CPU: 90925.3, 0.00983785/step Wall: 90925.3, 0.00983785/step, 5.27828 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48068500 1914.0929 10440.9326 6870.5631 88.2134 -81145.6455 528.0780 0.0000 0.0000 24309.3500 -36994.4155 308.9264 -61303.7655 -36825.3363 310.9779 -180.7040 -141.3999 350190.1349 -8.9572 -9.1282 PRESSURE: 48069000 -262.238 61.8452 285.8 61.8452 419.063 -63.4651 285.8 -63.4651 9.38102 GPRESSURE: 48069000 -125.502 248.807 246.846 30.2575 232.815 -28.7075 262.607 136.827 115.663 PRESSAVG: 48069000 10.652 30.1086 7.64332 30.1086 8.4559 8.80447 7.64332 8.80447 -11.1166 GPRESSAVG: 48069000 9.2045 30.1813 9.02007 29.8054 8.6131 9.39848 9.62353 9.43555 -10.7336 TIMING: 48069000 CPU: 90930.2, 0.00986103/step Wall: 90930.2, 0.00986103/step, 5.28935 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48069000 1875.4829 10459.3935 6955.8795 94.2404 -81582.8103 522.4545 0.0000 0.0000 24662.7515 -37012.6079 313.4175 -61675.3595 -36833.3149 310.5979 55.4022 74.3255 349683.6740 2.6638 2.3613 PRESSURE: 48069500 -620.431 -42.821 157.157 -42.821 232.735 253.31 157.157 253.31 497.257 GPRESSURE: 48069500 -551.865 -77.9361 256.948 -158.317 262.73 280.607 230.549 256.811 456.107 PRESSAVG: 48069500 -32.3507 9.38375 13.5916 9.38375 -0.601866 -48.0608 13.5916 -48.0608 26.2232 GPRESSAVG: 48069500 -31.7677 8.31994 13.1913 9.25024 -0.545724 -46.6538 14.8639 -50.7423 25.2152 TIMING: 48069500 CPU: 90935.1, 0.0097645/step Wall: 90935.1, 0.0097645/step, 5.23621 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48069500 1895.1746 10537.2707 6903.3697 89.0843 -81542.2636 717.9385 0.0000 0.0000 24563.4721 -36835.9538 312.1558 -61399.4259 -36654.4059 310.9825 36.5202 55.6570 349501.6704 -2.2431 -2.3661 LDB: ============= START OF LOAD BALANCING ============== 90939.3 LDB: ============== END OF LOAD BALANCING =============== 90939.3 LDB: =============== DONE WITH MIGRATION ================ 90939.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90939.7 LDB: Largest compute 2522 load 0.041826 is 12.6% of average load 0.331119 LDB: Average compute 0.012473 is 3.8% of average load 0.331119 LDB: TIME 90939.7 LOAD: AVG 0.331119 MAX 0.369619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90939.7 LOAD: AVG 0.331119 MAX 0.369619 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90939.7 LOAD: AVG 0.331119 MAX 0.350662 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90939.7 LDB: =============== DONE WITH MIGRATION ================ 90939.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48070000 145.823 -175.644 -18.8613 -175.644 528.775 23.8087 -18.8613 23.8087 116.229 GPRESSURE: 48070000 179.316 -224.321 -62.6301 -128.474 623.404 71.8689 -52.8737 -262.508 83.8953 PRESSAVG: 48070000 1.25179 -8.81215 54.7974 -8.81215 33.7228 15.6488 54.7974 15.6488 5.04559 GPRESSAVG: 48070000 1.80306 -9.61582 57.2966 -9.41506 34.1435 16.2763 52.8464 17.3994 7.24705 TIMING: 48070000 CPU: 90940, 0.00978946/step Wall: 90940, 0.00978946/step, 5.24824 hours remaining, 3952.136719 MB of memory 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 1928.1171 10439.9481 6935.9701 94.0005 -81659.7998 702.7654 0.0000 0.0000 24556.1750 -37002.8235 312.0631 -61558.9985 -36823.8997 311.1929 263.6092 295.5385 350510.4952 13.3401 14.3979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48070000 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: 48070500 -123.168 198.251 148.905 198.251 -709.531 113.837 148.905 113.837 24.0972 GPRESSURE: 48070500 -155.253 134.608 55.2168 162.78 -574.978 122.002 24.9111 -125.999 -22.0926 PRESSAVG: 48070500 16.3662 -38.544 -16.9371 -38.544 21.738 -13.5514 -16.9371 -13.5514 -10.7895 GPRESSAVG: 48070500 16.9361 -41.849 -17.3706 -38.4138 22.0288 -14.5842 -18.9804 -13.5755 -10.777 TIMING: 48070500 CPU: 90944.9, 0.00979934/step Wall: 90944.9, 0.00979934/step, 5.25218 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48070500 1933.6811 10512.9693 6983.7496 89.7572 -81681.7017 559.6241 0.0000 0.0000 24303.5027 -37298.4176 308.8521 -61601.9203 -37127.7077 309.6051 -269.5341 -250.7746 350407.4396 9.1049 9.3960 PRESSURE: 48071000 7.8273 -186.38 -14.7021 -186.38 -54.9113 74.4555 -14.7021 74.4555 -51.4796 GPRESSURE: 48071000 23.6134 -357.026 -152.801 -214.089 -32.977 242.391 -153.915 55.8924 -8.33391 PRESSAVG: 48071000 15.2699 -8.24963 -22.68 -8.24963 -50.205 7.72359 -22.68 7.72359 -32.821 GPRESSAVG: 48071000 15.2866 -6.89938 -22.5127 -7.89232 -50.666 5.07263 -23.8072 7.62582 -32.3158 TIMING: 48071000 CPU: 90949.8, 0.0098155/step Wall: 90949.8, 0.0098155/step, 5.25947 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48071000 1878.8616 10460.8234 6861.3696 89.3613 -81941.0490 834.6015 0.0000 0.0000 24278.3587 -37537.6729 308.5325 -61816.0317 -37370.8077 308.8231 -32.8545 -5.8991 349416.2142 -22.5854 -22.5651 LDB: ============= START OF LOAD BALANCING ============== 90955 LDB: ============== END OF LOAD BALANCING =============== 90955 LDB: =============== DONE WITH MIGRATION ================ 90955 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90955.4 LDB: Largest compute 2522 load 0.042837 is 13.0% of average load 0.330483 LDB: Average compute 0.012488 is 3.8% of average load 0.330483 LDB: TIME 90955.4 LOAD: AVG 0.330483 MAX 0.353542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90955.4 LOAD: AVG 0.330483 MAX 0.353542 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90955.4 LOAD: AVG 0.330483 MAX 0.348701 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90955.4 LDB: =============== DONE WITH MIGRATION ================ 90955.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48071500 -244.17 -211.024 -215.368 -211.024 -53.1996 -247.47 -215.368 -247.47 -415.11 GPRESSURE: 48071500 -163.009 -349.824 -40.1341 -197.062 26.7765 -205.43 -183.602 -250.291 -471.707 PRESSAVG: 48071500 -15.1046 -0.160048 36.7625 -0.160048 -6.0337 27.3963 36.7625 27.3963 -0.359966 GPRESSAVG: 48071500 -14.9294 -2.04038 36.3174 -0.103377 -5.413 27.9595 35.2971 27.8562 -0.822394 TIMING: 48071500 CPU: 90954.7, 0.00982907/step Wall: 90954.7, 0.00982907/step, 5.26538 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48071500 1890.9627 10435.1954 6929.2039 88.7533 -81341.8343 490.0498 0.0000 0.0000 24315.9102 -37191.7590 309.0098 -61507.6692 -37010.3948 308.9121 -237.4932 -202.6463 350128.7812 -7.1661 -7.0549 PRESSURE: 48072000 -163.235 278.232 -316.858 278.232 -144.191 14.2193 -316.858 14.2193 165.488 GPRESSURE: 48072000 -182.262 158.407 -177.468 305.228 18.868 66.8565 -363.405 60.6794 116.963 PRESSAVG: 48072000 -27.8343 -55.3366 32.208 -55.3366 -2.94064 64.4403 32.208 64.4403 2.9997 GPRESSAVG: 48072000 -27.4921 -54.5201 30.6959 -54.018 -4.63568 63.8082 33.1624 64.4987 2.88771 TIMING: 48072000 CPU: 90959.6, 0.00966654/step Wall: 90959.6, 0.00966653/step, 5.17697 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48072000 1892.1451 10312.8852 6959.8291 87.7634 -81658.8783 592.9145 0.0000 0.0000 24497.8224 -37315.5186 311.3215 -61813.3410 -37139.1561 308.9631 -47.3129 -15.4770 348976.4638 -9.2584 -9.7467 PRESSURE: 48072500 -255.314 51.1009 222.145 51.1009 -341.635 145.834 222.145 145.834 -169.963 GPRESSURE: 48072500 -197.491 38.5889 123.473 -48.0695 -338.986 90.6126 284.26 55.3529 -168.473 PRESSAVG: 48072500 -74.1494 -36.0236 -29.935 -36.0236 26.4042 -25.0151 -29.935 -25.0151 -11.3797 GPRESSAVG: 48072500 -73.9792 -37.3068 -31.4028 -35.7047 26.9206 -23.5594 -29.4894 -26.8015 -11.7304 TIMING: 48072500 CPU: 90964.5, 0.00978173/step Wall: 90964.5, 0.00978173/step, 5.2373 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48072500 1936.8028 10396.1429 6872.0449 85.8761 -81202.2045 441.9140 0.0000 0.0000 24271.2984 -37198.1254 308.4428 -61469.4238 -37018.7512 308.9504 -255.6376 -234.9833 349935.5295 -19.7083 -19.5963 LDB: ============= START OF LOAD BALANCING ============== 90970.5 LDB: ============== END OF LOAD BALANCING =============== 90970.5 LDB: =============== DONE WITH MIGRATION ================ 90970.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90970.9 LDB: Largest compute 2503 load 0.043732 is 13.2% of average load 0.330975 LDB: Average compute 0.012490 is 3.8% of average load 0.330975 LDB: TIME 90970.9 LOAD: AVG 0.330975 MAX 0.379284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90970.9 LOAD: AVG 0.330975 MAX 0.379284 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90970.9 LOAD: AVG 0.330975 MAX 0.349771 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90970.9 LDB: =============== DONE WITH MIGRATION ================ 90970.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48073000 -59.1038 -290.244 219.741 -290.244 -360.717 -137.14 219.741 -137.14 328.34 GPRESSURE: 48073000 -91.7855 -300.872 66.4446 -362.372 -330.334 22.0226 167.956 -177.875 323.963 PRESSAVG: 48073000 -1.2529 -22.1826 -9.76481 -22.1826 9.22433 -4.66707 -9.76481 -4.66707 14.7143 GPRESSAVG: 48073000 -1.57922 -21.4787 -10.3759 -22.338 8.73565 -5.05708 -9.1033 -3.35513 15.8106 TIMING: 48073000 CPU: 90969.3, 0.00969252/step Wall: 90969.3, 0.00969252/step, 5.18819 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48073000 1929.9652 10464.6243 6975.1271 84.7479 -81303.3839 567.7593 0.0000 0.0000 24268.6682 -37012.4920 308.4094 -61281.1601 -36847.2635 310.2831 -30.4935 -32.7189 350050.5410 7.5619 7.6557 PRESSURE: 48073500 -319.377 27.0204 241.23 27.0204 -160.39 108.733 241.23 108.733 -17.7977 GPRESSURE: 48073500 -367.403 -20.7718 169.25 199.797 -146.297 142.488 150.968 147.331 106.013 PRESSAVG: 48073500 40.4249 -17.7889 5.82726 -17.7889 -3.50159 32.9333 5.82726 32.9333 14.5004 GPRESSAVG: 48073500 40.1635 -15.755 5.33715 -16.2086 -0.492028 34.0192 4.64059 33.3851 12.7738 TIMING: 48073500 CPU: 90974.2, 0.00969365/step Wall: 90974.2, 0.00969365/step, 5.18745 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48073500 1895.3312 10409.7115 6949.8358 101.6378 -81346.8589 558.7882 0.0000 0.0000 24389.2942 -37042.2602 309.9423 -61431.5544 -36863.0985 311.0459 -165.8547 -135.8957 350074.8960 17.1412 17.4818 PRESSURE: 48074000 535.872 222.72 -47.3666 222.72 -41.4001 208.126 -47.3666 208.126 5.15042 GPRESSURE: 48074000 626.739 188.044 -162.313 22.9053 -23.8083 189.345 87.5235 192.145 -88.6857 PRESSAVG: 48074000 -15.1117 -38.3558 -18.4556 -38.3558 -11.3691 73.7894 -18.4556 73.7894 1.99237 GPRESSAVG: 48074000 -15.3484 -37.1459 -18.6401 -39.8625 -10.9809 71.7725 -18.3488 75.2669 3.14964 TIMING: 48074000 CPU: 90979, 0.00969176/step Wall: 90979, 0.00969176/step, 5.18509 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48074000 1910.1567 10490.7636 6874.4452 97.1861 -81555.0769 716.4574 0.0000 0.0000 24535.5464 -36930.5213 311.8009 -61466.0678 -36753.9486 309.9706 166.5409 171.4150 349010.4786 -8.1628 -7.7265 PRESSURE: 48074500 -227.758 11.2479 -11.5041 11.2479 318.307 -149.501 -11.5041 -149.501 854.356 GPRESSURE: 48074500 -235.009 -146.124 -56.2301 44.599 472.37 -49.1587 69.8881 -175.664 798.526 PRESSAVG: 48074500 20.7309 -53.8818 -43.29 -53.8818 0.746275 32.6318 -43.29 32.6318 -23.1176 GPRESSAVG: 48074500 21.0835 -55.0206 -41.1338 -50.2939 1.09346 32.4964 -43.1574 32.1735 -24.5544 TIMING: 48074500 CPU: 90983.8, 0.00968368/step Wall: 90983.8, 0.00968368/step, 5.17942 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48074500 1831.2936 10463.3152 6884.6738 101.7715 -81007.2737 486.8086 0.0000 0.0000 24383.5561 -36855.8550 309.8694 -61239.4111 -36669.5105 311.1406 314.9687 345.2952 350617.8981 -0.5468 -0.7925 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 2636 load 0.041619 is 12.6% of average load 0.331211 LDB: Average compute 0.012498 is 3.8% of average load 0.331211 LDB: TIME 90986.4 LOAD: AVG 0.331211 MAX 0.351595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 90986.4 LOAD: AVG 0.331211 MAX 0.351595 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 90986.4 LOAD: AVG 0.331211 MAX 0.35081 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 90986.4 LDB: =============== DONE WITH MIGRATION ================ 90986.4 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 -278.765 180.634 -36.0699 180.634 -286.737 344.727 -36.0699 344.727 -176.145 GPRESSURE: 48075000 -220.884 108.758 116.952 243.884 -379.142 324.675 -69.9168 282.352 -140.433 PRESSAVG: 48075000 72.4453 -3.19615 -70.0641 -3.19615 1.30229 -29.4184 -70.0641 -29.4184 28.9246 GPRESSAVG: 48075000 73.2682 -1.50286 -70.8725 -6.91271 1.9629 -29.3373 -69.3349 -30.5838 28.2384 TIMING: 48075000 CPU: 90988.7, 0.00977753/step Wall: 90988.7, 0.00977753/step, 5.22826 hours remaining, 3952.136719 MB of memory 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 1959.1096 10471.3413 6881.2144 96.8211 -81256.3801 442.6546 0.0000 0.0000 24276.5322 -37128.7069 308.5093 -61405.2392 -36959.3754 309.3668 -247.2159 -246.8199 351254.5987 34.2241 34.4898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48075000 PRESSURE: 48075500 415.447 68.8231 -30.5441 68.8231 -1.76098 -187.457 -30.5441 -187.457 570.261 GPRESSURE: 48075500 435.107 -168.761 165.907 129.173 150.737 -244.55 -158.931 54.212 505.029 PRESSAVG: 48075500 92.8232 18.4624 -17.2819 18.4624 -52.3611 40.9175 -17.2819 40.9175 -13.9966 GPRESSAVG: 48075500 90.5037 17.4094 -18.4907 17.6104 -50.4581 40.4334 -17.754 39.349 -15.1522 TIMING: 48075500 CPU: 90993.7, 0.00990774/step Wall: 90993.7, 0.00990774/step, 5.29651 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48075500 1930.1451 10424.7639 6865.2211 88.6976 -81545.6101 643.0159 0.0000 0.0000 24420.6252 -37173.1413 310.3405 -61593.7665 -36991.4177 310.0287 327.9822 363.6242 348940.3664 8.8218 8.2978 PRESSURE: 48076000 193.636 540.198 60.5439 540.198 -401.263 -315.225 60.5439 -315.225 285.17 GPRESSURE: 48076000 111.841 534.177 -38.0197 534.632 -201.336 -104.259 152.89 -485.481 167.265 PRESSAVG: 48076000 62.7767 51.8758 -34.6774 51.8758 -15.0394 24.8569 -34.6774 24.8569 -3.31999 GPRESSAVG: 48076000 63.2933 50.3519 -34.8402 53.5936 -15.1318 26.257 -33.66 26.7794 -2.88183 TIMING: 48076000 CPU: 90998.5, 0.0095649/step Wall: 90998.5, 0.0095649/step, 5.11191 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48076000 1902.2742 10279.4586 6939.5895 90.9221 -81652.2097 965.1619 0.0000 0.0000 24357.8805 -37116.9229 309.5431 -61474.8034 -36939.2048 309.9638 25.8480 25.9231 351309.3618 14.8058 15.0932 LDB: ============= START OF LOAD BALANCING ============== 91001.6 LDB: ============== END OF LOAD BALANCING =============== 91001.6 LDB: =============== DONE WITH MIGRATION ================ 91001.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91002 LDB: Largest compute 2528 load 0.046059 is 14.0% of average load 0.329999 LDB: Average compute 0.012435 is 3.8% of average load 0.329999 LDB: TIME 91002 LOAD: AVG 0.329999 MAX 0.355659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91002 LOAD: AVG 0.329999 MAX 0.355659 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91002 LOAD: AVG 0.329999 MAX 0.349035 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91002 LDB: =============== DONE WITH MIGRATION ================ 91002 Info: useSync: 1 useProxySync: 0 PRESSURE: 48076500 237.162 36.5576 177.197 36.5576 400.84 232.643 177.197 232.643 615.178 GPRESSURE: 48076500 354.325 15.8887 144.512 63.7206 422.118 222.11 269.676 296.89 500.454 PRESSAVG: 48076500 42.0168 39.1542 -6.42713 39.1542 -80.9912 13.3999 -6.42713 13.3999 -3.7468 GPRESSAVG: 48076500 43.1292 41.4263 -4.64088 37.7569 -82.1186 14.0458 -5.26344 12.065 -3.14309 TIMING: 48076500 CPU: 91003.4, 0.00977375/step Wall: 91003.4, 0.00977375/step, 5.22217 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48076500 1859.7242 10457.2827 6850.5823 97.3573 -81641.1797 661.4527 0.0000 0.0000 24451.9056 -37262.8748 310.7380 -61714.7804 -37095.8285 309.8241 417.7264 425.6322 349101.2767 -14.2404 -14.0442 PRESSURE: 48077000 -184.924 -162.5 33.29 -162.5 -568.116 10.8959 33.29 10.8959 326.005 GPRESSURE: 48077000 -123.952 -93.8413 111.478 -93.061 -569.767 -24.9061 -72.815 -67.5587 276.256 PRESSAVG: 48077000 39.2633 59.5675 -35.1051 59.5675 2.15354 -39.8195 -35.1051 -39.8195 33.5078 GPRESSAVG: 48077000 39.8393 60.0848 -34.7607 60.7487 1.47353 -40.4131 -37.3718 -37.936 34.5738 TIMING: 48077000 CPU: 91008.2, 0.00971329/step Wall: 91008.2, 0.00971329/step, 5.18852 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48077000 1906.3634 10303.7719 6905.2280 88.3539 -81387.8853 559.4116 0.0000 0.0000 24385.1420 -37239.6145 309.8896 -61624.7566 -37058.5765 309.7917 -142.3450 -139.1541 350933.8568 24.9749 25.2955 PRESSURE: 48077500 124.935 169.762 -290.039 169.762 284.069 -17.0806 -290.039 -17.0806 244.374 GPRESSURE: 48077500 118.102 156.412 -275.097 212.764 264.505 24.1464 -24.8657 -11.6644 302.526 PRESSAVG: 48077500 20.374 -3.81606 -84.9663 -3.81606 6.03516 14.7402 -84.9663 14.7402 13.0993 GPRESSAVG: 48077500 22.3678 -3.76074 -86.028 -3.69681 6.19643 13.9564 -84.2074 14.0293 9.47329 TIMING: 48077500 CPU: 91013.1, 0.0096825/step Wall: 91013.1, 0.0096825/step, 5.17073 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48077500 1947.0996 10507.4024 6920.8010 93.5320 -81645.8068 804.9809 0.0000 0.0000 24388.5276 -36983.4633 309.9326 -61371.9908 -36802.6332 310.7092 217.7929 228.3776 350393.4635 13.1695 12.6792 LDB: ============= START OF LOAD BALANCING ============== 91017.2 LDB: ============== END OF LOAD BALANCING =============== 91017.2 LDB: =============== DONE WITH MIGRATION ================ 91017.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91017.6 LDB: Largest compute 2629 load 0.042356 is 12.8% of average load 0.331878 LDB: Average compute 0.012499 is 3.8% of average load 0.331878 LDB: TIME 91017.6 LOAD: AVG 0.331878 MAX 0.360466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91017.6 LOAD: AVG 0.331878 MAX 0.360466 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91017.6 LOAD: AVG 0.331878 MAX 0.35148 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91017.6 LDB: =============== DONE WITH MIGRATION ================ 91017.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48078000 64.199 -7.10745 -180.244 -7.10745 -384.335 188.434 -180.244 188.434 -488.485 GPRESSURE: 48078000 -45.5701 -28.6472 -210.324 -78.8336 -394.243 188.721 -181.615 193.084 -361.968 PRESSAVG: 48078000 59.1198 -13.3024 -45.2821 -13.3024 -7.75511 -36.4011 -45.2821 -36.4011 6.99679 GPRESSAVG: 48078000 59.4778 -12.8391 -45.5893 -13.782 -7.86828 -34.6678 -45.4322 -38.625 9.15568 TIMING: 48078000 CPU: 91017.9, 0.00970751/step Wall: 91017.9, 0.00970751/step, 5.18273 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48078000 1936.2084 10475.7360 6948.6388 92.1683 -81490.8631 570.7543 0.0000 0.0000 24367.2304 -37100.1268 309.6619 -61467.3572 -36923.0715 310.6846 -269.5402 -267.2603 350368.3142 19.4538 20.2551 PRESSURE: 48078500 -190.099 -300.778 -274.286 -300.778 4.70032 -169.949 -274.286 -169.949 753.186 GPRESSURE: 48078500 -28.4567 -139.035 -297.03 -409.127 -54.7893 41.3888 -488.862 -244.024 714.067 PRESSAVG: 48078500 36.1381 -38.9059 -66.182 -38.9059 -67.2131 58.9153 -66.182 58.9153 1.20878 GPRESSAVG: 48078500 35.5785 -39.6954 -67.4939 -37.9645 -65.8831 57.997 -68.7123 57.2867 1.51645 TIMING: 48078500 CPU: 91022.8, 0.00973852/step Wall: 91022.8, 0.00973852/step, 5.19793 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48078500 1852.7360 10512.7993 6911.8735 85.9852 -81503.3487 786.4727 0.0000 0.0000 24298.7743 -37054.7076 308.7920 -61353.4819 -36883.7328 310.2812 189.2627 210.2737 349912.3643 -9.9554 -9.5961 PRESSURE: 48079000 -163.269 135.962 -58.2788 135.962 82.226 -260.262 -58.2788 -260.262 742.755 GPRESSURE: 48079000 -227.784 185.717 -105.263 183.245 189.643 -126.062 -68.7195 -288.099 742.7 PRESSAVG: 48079000 6.51848 -46.1319 -94.9057 -46.1319 -33.7849 29.9385 -94.9057 29.9385 13.4795 GPRESSAVG: 48079000 6.6365 -46.9361 -93.7541 -46.0561 -34.0762 30.8787 -92.459 31.3406 12.5993 TIMING: 48079000 CPU: 91027.6, 0.00964459/step Wall: 91027.6, 0.00964459/step, 5.14646 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48079000 1942.5521 10433.6527 6892.5151 88.3846 -81679.7355 679.1445 0.0000 0.0000 24382.8438 -37260.6427 309.8604 -61643.4865 -37083.9014 309.5431 220.5706 234.8530 351310.3037 -4.5957 -4.9468 LDB: ============= START OF LOAD BALANCING ============== 91032.7 LDB: ============== END OF LOAD BALANCING =============== 91032.7 LDB: =============== DONE WITH MIGRATION ================ 91032.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91033.1 LDB: Largest compute 100 load 0.043611 is 13.2% of average load 0.330654 LDB: Average compute 0.012476 is 3.8% of average load 0.330654 LDB: TIME 91033.1 LOAD: AVG 0.330654 MAX 0.366774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91033.1 LOAD: AVG 0.330654 MAX 0.366774 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91033.1 LOAD: AVG 0.330654 MAX 0.350237 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91033.1 LDB: =============== DONE WITH MIGRATION ================ 91033.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48079500 -210.616 142.089 149.733 142.089 705.175 -98.2279 149.733 -98.2279 -23.0234 GPRESSURE: 48079500 77.976 197.257 187.05 193.232 549.224 -168.739 285.56 -120.001 -57.7248 PRESSAVG: 48079500 20.142 -79.4747 -27.7697 -79.4747 -52.4055 4.68594 -27.7697 4.68594 14.2778 GPRESSAVG: 48079500 20.2143 -78.9401 -26.4304 -80.825 -52.1983 5.58311 -28.0526 3.24441 12.2678 TIMING: 48079500 CPU: 91032.5, 0.0097106/step Wall: 91032.5, 0.0097106/step, 5.18034 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48079500 1868.9025 10583.4416 6857.9102 108.6302 -81392.0699 604.6823 0.0000 0.0000 24420.3100 -36948.1932 310.3365 -61368.5033 -36781.5960 310.3595 157.1787 189.8251 350328.8997 -5.9952 -6.5720 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 -3.13379 156.65 84.9496 156.65 80.0414 193.343 84.9496 193.343 -165.578 GPRESSURE: 48080000 104.439 192.132 71.2156 156.708 63.4778 168.733 142.461 98.1177 -142.653 PRESSAVG: 48080000 -53.5557 39.0956 27.7905 39.0956 55.7484 -29.4864 27.7905 -29.4864 -22.2675 GPRESSAVG: 48080000 -55.6111 40.435 28.0568 36.7351 56.3158 -28.4845 27.2482 -29.4372 -22.7679 TIMING: 48080000 CPU: 91037.3, 0.00974866/step Wall: 91037.3, 0.00974866/step, 5.19929 hours remaining, 3952.136719 MB of memory 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 1890.6476 10548.4431 6930.5547 107.1828 -81651.8133 612.2877 0.0000 0.0000 24339.7630 -37222.9345 309.3129 -61562.6975 -37049.5247 311.1744 -29.5569 8.4215 349613.4631 -6.6916 -7.3544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48080000 PRESSURE: 48080500 -133.468 -130.735 144.382 -130.735 111.23 -332.048 144.382 -332.048 50.586 GPRESSURE: 48080500 -129.789 -8.44917 51.2294 -120.383 91.4086 -350.302 146.178 -405.913 71.0496 PRESSAVG: 48080500 -15.6183 -12.8898 17.9693 -12.8898 36.3147 -12.4108 17.9693 -12.4108 8.1637 GPRESSAVG: 48080500 -16.2301 -13.3657 17.3154 -12.7772 34.6076 -13.7434 18.1511 -10.4008 8.79018 TIMING: 48080500 CPU: 91042.2, 0.00969182/step Wall: 91042.2, 0.00969182/step, 5.16762 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48080500 1879.0436 10562.5715 6908.4537 80.0531 -81531.2370 650.4330 0.0000 0.0000 24509.5645 -36941.1176 311.4707 -61450.6821 -36762.3706 310.8592 9.4496 10.8898 349254.9033 9.6200 9.0559 LDB: ============= START OF LOAD BALANCING ============== 91048.2 LDB: ============== END OF LOAD BALANCING =============== 91048.2 LDB: =============== DONE WITH MIGRATION ================ 91048.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91048.6 LDB: Largest compute 98 load 0.043085 is 13.0% of average load 0.330609 LDB: Average compute 0.012514 is 3.8% of average load 0.330609 LDB: TIME 91048.6 LOAD: AVG 0.330609 MAX 0.366674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91048.6 LOAD: AVG 0.330609 MAX 0.366674 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91048.6 LOAD: AVG 0.330609 MAX 0.349831 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91048.6 LDB: =============== DONE WITH MIGRATION ================ 91048.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48081000 -472.379 -168.786 160.793 -168.786 -785.422 -76.4352 160.793 -76.4352 64.7945 GPRESSURE: 48081000 -530.414 -53.7281 163.952 45.2571 -608.773 -34.351 64.0325 -120.37 -15.7684 PRESSAVG: 48081000 -22.1745 53.9522 -32.8236 53.9522 24.8494 4.84749 -32.8236 4.84749 7.68373 GPRESSAVG: 48081000 -22.4175 55.7418 -32.4692 54.722 25.1354 6.07498 -32.3226 5.83596 7.35316 TIMING: 48081000 CPU: 91047, 0.00970875/step Wall: 91047, 0.00970875/step, 5.1753 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48081000 1910.5015 10470.1524 6922.3230 84.4888 -81539.2953 518.1100 0.0000 0.0000 24506.6346 -37127.0849 311.4335 -61633.7195 -36942.3301 310.7851 -397.6689 -384.9853 349606.2410 3.4529 3.3570 PRESSURE: 48081500 -132.596 -34.3253 50.1527 -34.3253 385.534 86.3824 50.1527 86.3824 -105.361 GPRESSURE: 48081500 -133.711 -38.0476 -67.3053 -7.97272 304.595 25.3875 73.1489 -16.3557 11.6682 PRESSAVG: 48081500 5.20207 34.3703 -32.6394 34.3703 37.2982 -6.24317 -32.6394 -6.24317 -14.3399 GPRESSAVG: 48081500 5.83221 31.6933 -32.091 35.8495 36.0195 -5.26711 -33.8517 -6.35292 -13.0891 TIMING: 48081500 CPU: 91051.9, 0.00963984/step Wall: 91051.9, 0.00963984/step, 5.13723 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48081500 1911.0563 10422.0796 6900.7750 78.6540 -81746.0310 762.4111 0.0000 0.0000 24620.6926 -37050.3623 312.8830 -61671.0549 -36869.4035 310.8454 49.1923 60.8505 349614.6588 9.3868 9.5875 PRESSURE: 48082000 252.455 -65.4887 219.632 -65.4887 315.443 -4.4574 219.632 -4.4574 -151.504 GPRESSURE: 48082000 286.99 32.5221 20.0128 -186.638 365.732 -139.385 255.685 39.954 -228.47 PRESSAVG: 48082000 36.2271 1.69018 -27.4635 1.69018 -36.9915 -31.504 -27.4635 -31.504 -6.94695 GPRESSAVG: 48082000 36.0334 3.43595 -27.3847 1.16729 -37.0835 -31.5734 -27.0251 -28.8435 -8.28115 TIMING: 48082000 CPU: 91056.7, 0.00978041/step Wall: 91056.7, 0.00978041/step, 5.21079 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48082000 1967.4286 10539.9553 6865.7276 91.0325 -81603.2698 759.2805 0.0000 0.0000 24467.7718 -36912.0734 310.9396 -61379.8452 -36731.9116 310.2882 138.7980 141.4175 351058.3557 -2.5704 -3.1104 PRESSURE: 48082500 -71.1447 157.601 -218.515 157.601 150.399 -35.2499 -218.515 -35.2499 144.005 GPRESSURE: 48082500 30.3621 -38.8795 -75.2935 -7.63677 60.1863 -133.306 56.7557 -74.3968 163.195 PRESSAVG: 48082500 35.245 -26.5484 -105.908 -26.5484 8.53574 -12.3184 -105.908 -12.3184 -8.67103 GPRESSAVG: 48082500 34.859 -26.4814 -106.214 -25.6639 6.00626 -12.8864 -105.645 -10.7983 -9.87706 TIMING: 48082500 CPU: 91061.6, 0.00969056/step Wall: 91061.6, 0.00969055/step, 5.16157 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48082500 1928.8815 10505.3705 6886.4609 86.8397 -81431.7141 625.7923 0.0000 0.0000 24535.1264 -36863.2429 311.7956 -61398.3693 -36682.9831 311.0044 74.4197 84.5810 351279.3065 11.7032 10.3294 LDB: ============= START OF LOAD BALANCING ============== 91063.8 LDB: ============== END OF LOAD BALANCING =============== 91063.8 LDB: =============== DONE WITH MIGRATION ================ 91063.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91064.2 LDB: Largest compute 2547 load 0.044203 is 13.4% of average load 0.329499 LDB: Average compute 0.012435 is 3.8% of average load 0.329499 LDB: TIME 91064.2 LOAD: AVG 0.329499 MAX 0.355896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91064.2 LOAD: AVG 0.329499 MAX 0.355896 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91064.2 LOAD: AVG 0.329499 MAX 0.347653 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91064.2 LDB: =============== DONE WITH MIGRATION ================ 91064.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48083000 -439.623 77.318 227.047 77.318 245.697 38.6644 227.047 38.6644 -59.5642 GPRESSURE: 48083000 -243.799 -34.0705 183.277 153.326 150.594 -134.753 483.713 -17.7134 -47.3018 PRESSAVG: 48083000 16.1069 -24.3673 -0.880879 -24.3673 43.1012 -24.8962 -0.880879 -24.8962 -8.68932 GPRESSAVG: 48083000 13.6246 -22.8784 -0.2523 -23.239 43.3642 -25.9327 -2.1336 -28.7867 -8.30369 TIMING: 48083000 CPU: 91066.4, 0.00972016/step Wall: 91066.4, 0.00972017/step, 5.17599 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48083000 1884.9976 10391.0480 6919.4569 84.6386 -81634.5709 757.5418 0.0000 0.0000 24457.3238 -37139.5642 310.8069 -61596.8880 -36953.1420 311.4144 -84.4967 -46.8354 350017.2790 16.8396 16.2284 PRESSURE: 48083500 -2.87014 0.945371 144.169 0.945371 196.295 -57.3511 144.169 -57.3511 328.833 GPRESSURE: 48083500 60.9094 82.7398 347.056 75.8739 78.0524 101.285 34.3169 -214.059 417.226 PRESSAVG: 48083500 -7.14787 -43.1765 -6.48785 -43.1765 27.493 -15.7022 -6.48785 -15.7022 44.6511 GPRESSAVG: 48083500 -6.87257 -43.5844 -7.41763 -43.368 27.1399 -15.836 -4.10422 -16.7747 46.2037 TIMING: 48083500 CPU: 91071.3, 0.00967391/step Wall: 91071.3, 0.00967391/step, 5.15002 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48083500 1915.4371 10403.7139 6903.5973 98.9159 -81916.3151 795.5622 0.0000 0.0000 24506.9547 -37292.1340 311.4376 -61799.0887 -37109.3485 310.1299 174.0862 185.3961 350439.0823 21.6654 22.1570 PRESSURE: 48084000 -33.4928 -18.9513 -194.384 -18.9513 -144.219 -37.6935 -194.384 -37.6935 -193.154 GPRESSURE: 48084000 -46.1379 147.739 -222.015 18.4702 -178.893 -58.4275 -203.96 -101.757 -85.0431 PRESSAVG: 48084000 -46.4114 -38.411 50.2511 -38.411 62.8072 15.4226 50.2511 15.4226 0.0988 GPRESSAVG: 48084000 -44.664 -40.9341 48.9513 -38.7071 62.8896 16.0208 52.063 14.9708 2.09 TIMING: 48084000 CPU: 91076.2, 0.00974094/step Wall: 91076.2, 0.00974094/step, 5.18434 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48084000 1869.2431 10410.3629 6938.4328 83.8919 -81549.5726 547.2253 0.0000 0.0000 24441.6255 -37258.7910 310.6074 -61700.4165 -37072.9585 309.3047 -123.6220 -103.3581 350080.5901 5.4982 6.7719 LDB: ============= START OF LOAD BALANCING ============== 91079.3 LDB: ============== END OF LOAD BALANCING =============== 91079.3 LDB: =============== DONE WITH MIGRATION ================ 91079.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91079.7 LDB: Largest compute 2527 load 0.043112 is 13.1% of average load 0.330064 LDB: Average compute 0.012440 is 3.8% of average load 0.330064 LDB: TIME 91079.7 LOAD: AVG 0.330064 MAX 0.362845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91079.7 LOAD: AVG 0.330064 MAX 0.362845 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91079.7 LOAD: AVG 0.330064 MAX 0.349116 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91079.7 LDB: =============== DONE WITH MIGRATION ================ 91079.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48084500 -291.356 -166.626 45.6973 -166.626 -118.514 157.667 45.6973 157.667 229.544 GPRESSURE: 48084500 -206.842 -183.765 2.18903 -157.393 -216.152 128.726 31.6185 134.617 263.402 PRESSAVG: 48084500 -4.60906 13.0385 -30.9801 13.0385 21.9566 -49.7388 -30.9801 -49.7388 -20.3938 GPRESSAVG: 48084500 -5.51838 14.1665 -28.623 9.49953 23.7341 -49.6208 -31.9601 -50.3603 -18.4899 TIMING: 48084500 CPU: 91081, 0.0096841/step Wall: 91081, 0.0096841/step, 5.15275 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48084500 1886.8552 10451.0899 6926.4447 86.8530 -81345.2829 424.0066 0.0000 0.0000 24729.0987 -36840.9348 314.2606 -61570.0335 -36669.1380 310.9913 -60.1086 -53.1974 349658.2532 -1.0154 -0.0914 PRESSURE: 48085000 -70.5162 -284.822 -259.508 -284.822 298.566 -99.9487 -259.508 -99.9487 641.001 GPRESSURE: 48085000 -25.0047 -191.273 -489.083 -250.835 235.647 35.8262 -202.44 -123.818 695.932 PRESSAVG: 48085000 30.0953 3.42306 5.01451 3.42306 39.6477 -20.4385 5.01451 -20.4385 7.50271 GPRESSAVG: 48085000 30.6191 -0.0202412 3.69475 5.62356 38.0952 -19.6679 6.04566 -19.3348 7.114 TIMING: 48085000 CPU: 91085.8, 0.00968905/step Wall: 91085.8, 0.00968905/step, 5.15404 hours remaining, 3952.136719 MB of memory 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 1939.5133 10617.2177 6927.4240 88.7180 -81465.3189 674.1021 0.0000 0.0000 24531.6023 -36686.7413 311.7508 -61218.3437 -36516.4975 312.0866 289.6835 302.1915 349791.9421 25.7486 25.2761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48085000 WRITING COORDINATES TO DCD FILE AT STEP 48085000 WRITING COORDINATES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48085500 -220.202 -29.4603 135.57 -29.4603 -63.9783 -55.9668 135.57 -55.9668 176.81 GPRESSURE: 48085500 -259.994 -77.5018 307.388 -69.5093 -15.1417 33.2467 59.3643 -80.1708 248.147 PRESSAVG: 48085500 31.6816 13.2829 -28.6736 13.2829 15.6814 -26.0017 -28.6736 -26.0017 -1.00718 GPRESSAVG: 48085500 32.1992 14.6395 -28.7685 11.4497 15.9242 -24.945 -28.1259 -26.997 -1.00166 TIMING: 48085500 CPU: 91090.8, 0.00983571/step Wall: 91090.8, 0.00983571/step, 5.23069 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48085500 1861.7636 10419.2642 6897.1721 86.3418 -81420.8232 534.4655 0.0000 0.0000 24638.6489 -36983.1672 313.1112 -61621.8160 -36793.1880 311.4607 -35.7903 -8.9962 348487.7244 15.4519 15.7072 LDB: ============= START OF LOAD BALANCING ============== 91094.9 LDB: ============== END OF LOAD BALANCING =============== 91094.9 LDB: =============== DONE WITH MIGRATION ================ 91094.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91095.3 LDB: Largest compute 2522 load 0.044594 is 13.5% of average load 0.330503 LDB: Average compute 0.012485 is 3.8% of average load 0.330503 LDB: TIME 91095.3 LOAD: AVG 0.330503 MAX 0.349787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91095.3 LOAD: AVG 0.330503 MAX 0.349787 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91095.3 LOAD: AVG 0.330503 MAX 0.349787 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91095.3 LDB: =============== DONE WITH MIGRATION ================ 91095.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48086000 -74.2462 194.144 -276.996 194.144 278.373 -188.912 -276.996 -188.912 -436.105 GPRESSURE: 48086000 45.6746 130.351 -169.786 143.888 267.662 -162.784 -12.0158 -104.687 -526.838 PRESSAVG: 48086000 -65.3054 8.90447 -60.0553 8.90447 45.9934 17.9676 -60.0553 17.9676 -6.83142 GPRESSAVG: 48086000 -65.7719 8.84941 -59.4795 11.7218 45.1022 16.4968 -60.781 18.3362 -8.36494 TIMING: 48086000 CPU: 91095.6, 0.00971296/step Wall: 91095.6, 0.00971296/step, 5.16406 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48086000 1908.7294 10421.0865 6902.8798 98.5965 -81554.3294 768.6465 0.0000 0.0000 24299.3482 -37155.0426 308.7993 -61454.3908 -36988.3617 309.6467 -77.3260 -71.1671 350411.1792 -8.7145 -9.6782 PRESSURE: 48086500 120.044 46.9238 69.1598 46.9238 -155.758 137.968 69.1598 137.968 -22.2547 GPRESSURE: 48086500 113.576 72.2508 136.538 26.9703 -13.2293 44.9046 -0.713879 100.027 -116.99 PRESSAVG: 48086500 -1.35731 7.64533 11.075 7.64533 8.75882 8.0593 11.075 8.0593 18.3082 GPRESSAVG: 48086500 -1.14233 6.96222 9.38102 8.54374 9.4267 8.49301 9.18668 7.29596 18.0763 TIMING: 48086500 CPU: 91100.4, 0.00961142/step Wall: 91100.4, 0.00961142/step, 5.10874 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48086500 1912.4946 10379.8712 6999.5442 75.1620 -81263.5486 605.3118 0.0000 0.0000 24599.6528 -36691.5119 312.6156 -61291.1647 -36510.9878 310.6866 -19.3230 -5.5478 350847.1686 8.5699 8.7869 PRESSURE: 48087000 -283.33 99.0186 -247.135 99.0186 -408.586 -124.812 -247.135 -124.812 -80.0018 GPRESSURE: 48087000 -333.842 -12.6943 -229.18 221.378 -321.816 -189.623 -251.262 -65.9014 -103.509 PRESSAVG: 48087000 15.1747 10.8357 0.582782 10.8357 -62.0865 12.2677 0.582782 12.2677 -16.6022 GPRESSAVG: 48087000 14.2959 11.1443 1.8546 9.61223 -60.0192 10.9569 1.91255 9.29345 -15.9663 TIMING: 48087000 CPU: 91105.2, 0.00963418/step Wall: 91105.2, 0.00963418/step, 5.1195 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48087000 1911.0912 10314.3132 6902.0336 100.0538 -81229.3783 442.2284 0.0000 0.0000 24344.0549 -37215.6031 309.3674 -61559.6581 -37033.6387 310.4855 -257.3060 -253.0559 351946.7963 -21.1714 -20.5632 LDB: ============= START OF LOAD BALANCING ============== 91110.3 LDB: ============== END OF LOAD BALANCING =============== 91110.3 LDB: =============== DONE WITH MIGRATION ================ 91110.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91110.7 LDB: Largest compute 2522 load 0.042300 is 12.8% of average load 0.330466 LDB: Average compute 0.012471 is 3.8% of average load 0.330466 LDB: TIME 91110.7 LOAD: AVG 0.330466 MAX 0.353148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91110.7 LOAD: AVG 0.330466 MAX 0.353148 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91110.7 LOAD: AVG 0.330466 MAX 0.348936 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91110.7 LDB: =============== DONE WITH MIGRATION ================ 91110.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48087500 -33.4511 -398.645 137.283 -398.645 -121.175 -180.63 137.283 -180.63 -49.5695 GPRESSURE: 48087500 -93.9085 -370.668 162.139 -276.344 -74.2661 -213.297 27.559 -83.0182 -61.6779 PRESSAVG: 48087500 16.1893 -76.2082 -1.14911 -76.2082 -39.478 -21.6944 -1.14911 -21.6944 -2.38274 GPRESSAVG: 48087500 15.2079 -76.851 -1.83835 -75.3045 -41.3319 -23.1718 0.308881 -19.5758 -0.920231 TIMING: 48087500 CPU: 91110.1, 0.00969622/step Wall: 91110.1, 0.00969622/step, 5.15112 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48087500 1892.9380 10387.2385 6904.7485 81.8317 -81303.2538 503.7375 0.0000 0.0000 24443.9799 -37088.7797 310.6373 -61532.7597 -36908.7091 310.1134 -68.0652 -76.6175 350611.9125 -8.5571 -9.0147 PRESSURE: 48088000 682.305 459.023 55.4996 459.023 312.06 -173.789 55.4996 -173.789 468.992 GPRESSURE: 48088000 782.528 305.779 128.49 469.707 251.425 -128.264 29.8894 -193.607 533.434 PRESSAVG: 48088000 52.7608 29.4225 -16.1736 29.4225 -40.2809 19.1906 -16.1736 19.1906 1.86059 GPRESSAVG: 48088000 53.6777 29.3354 -17.2525 30.9407 -39.7452 19.5956 -17.2126 18.2072 0.969899 TIMING: 48088000 CPU: 91114.9, 0.00969048/step Wall: 91114.9, 0.00969049/step, 5.14673 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48088000 1869.6443 10392.7287 6915.2669 89.0123 -81511.9436 879.2978 0.0000 0.0000 24416.1213 -36949.8724 310.2832 -61365.9937 -36770.6871 310.3873 487.7860 522.4624 351512.5173 4.7802 4.9675 PRESSURE: 48088500 -200.284 -302.719 -0.75252 -302.719 -184.26 241.657 -0.75252 241.657 337.958 GPRESSURE: 48088500 -200.51 -206.011 4.4467 -293.43 -148.706 135.58 69.2301 176.794 314.695 PRESSAVG: 48088500 42.4865 1.06819 38.1824 1.06819 34.2208 -65.5835 38.1824 -65.5835 2.7808 GPRESSAVG: 48088500 40.9881 1.12389 36.761 -1.35365 32.6435 -66.8298 38.5215 -66.3222 1.84315 TIMING: 48088500 CPU: 91119.8, 0.00970786/step Wall: 91119.8, 0.00970786/step, 5.1546 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48088500 1948.9616 10429.5082 6914.3940 87.4377 -81343.4844 765.0726 0.0000 0.0000 24302.0444 -36896.0660 308.8335 -61198.1104 -36722.0260 310.7943 -15.5285 -11.5070 349801.2226 26.4960 25.1583 LDB: ============= START OF LOAD BALANCING ============== 91125.9 LDB: ============== END OF LOAD BALANCING =============== 91125.9 LDB: =============== DONE WITH MIGRATION ================ 91125.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91126.3 LDB: Largest compute 95 load 0.042904 is 13.0% of average load 0.329929 LDB: Average compute 0.012487 is 3.8% of average load 0.329929 LDB: TIME 91126.3 LOAD: AVG 0.329929 MAX 0.352173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91126.3 LOAD: AVG 0.329929 MAX 0.352173 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91126.3 LOAD: AVG 0.329929 MAX 0.348742 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91126.3 LDB: =============== DONE WITH MIGRATION ================ 91126.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48089000 528.901 -93.4423 117.502 -93.4423 391.147 -282.236 117.502 -282.236 -382.814 GPRESSURE: 48089000 495.985 -169.333 218.722 13.1517 385.958 -298.575 -82.581 -325.45 -341.954 PRESSAVG: 48089000 40.6822 -29.7325 -10.8064 -29.7325 -12.0016 -11.4074 -10.8064 -11.4074 -3.14528 GPRESSAVG: 48089000 41.727 -30.3493 -10.3792 -29.2052 -12.4067 -11.2533 -11.5877 -8.49698 -4.25167 TIMING: 48089000 CPU: 91124.7, 0.00980867/step Wall: 91124.7, 0.00980866/step, 5.20677 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48089000 1930.6976 10502.0521 6940.1403 92.1746 -81464.1656 777.9579 0.0000 0.0000 24258.9777 -36962.1654 308.2862 -61221.1431 -36798.0227 311.0608 179.0781 179.9961 349387.0990 8.5118 8.3562 PRESSURE: 48089500 -272.636 39.7528 306.095 39.7528 -227.174 132.713 306.095 132.713 282.974 GPRESSURE: 48089500 -162.611 -3.97612 195.681 109.588 -119.609 98.3297 370.177 74.7524 146.571 PRESSAVG: 48089500 -13.5403 -67.1442 -30.8806 -67.1442 -5.01693 54.6272 -30.8806 54.6272 26.9058 GPRESSAVG: 48089500 -12.9776 -66.1788 -31.2482 -66.4944 -3.96791 53.9706 -28.8494 56.169 27.6235 TIMING: 48089500 CPU: 91129.5, 0.00967174/step Wall: 91129.5, 0.00967174/step, 5.13274 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48089500 1940.4374 10429.6839 6906.4177 91.9433 -81261.9458 557.7101 0.0000 0.0000 24534.7428 -36801.0106 311.7907 -61335.7534 -36620.8257 310.8756 -72.2785 -45.2165 350810.6502 2.7829 3.5593 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 -127.942 -94.3596 144.859 -94.3596 487.972 152.424 144.859 152.424 320.953 GPRESSURE: 48090000 28.2864 73.6369 56.0222 -42.6544 635.941 148.416 182.408 80.6788 206.474 PRESSAVG: 48090000 14.1872 -6.43587 -4.51543 -6.43587 -36.1139 1.48652 -4.51543 1.48652 -21.4195 GPRESSAVG: 48090000 14.2551 -6.57213 -3.85746 -6.27113 -33.0622 2.21439 -5.35341 3.43488 -21.9898 TIMING: 48090000 CPU: 91134.4, 0.00975759/step Wall: 91134.4, 0.00975759/step, 5.17694 hours remaining, 3952.136719 MB of memory 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 1931.3092 10356.6153 6869.3517 96.1037 -81613.0135 760.9443 0.0000 0.0000 24484.5324 -37114.1569 311.1526 -61598.6893 -36932.1038 310.6787 226.9943 290.2336 350987.5552 -14.4487 -13.5990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48090000 PRESSURE: 48090500 381.712 -355.003 -50.0263 -355.003 263.901 191.069 -50.0263 191.069 719.18 GPRESSURE: 48090500 332.561 -172.258 -102.903 -243.643 299.393 40.3193 -158.288 240.394 805.953 PRESSAVG: 48090500 -11.6728 19.9969 -6.91609 19.9969 -3.36993 -34.673 -6.91609 -34.673 -8.63791 GPRESSAVG: 48090500 -12.702 20.8959 -7.38719 18.5835 -5.61666 -35.8478 -7.14704 -35.882 -8.96423 TIMING: 48090500 CPU: 91139.3, 0.00974694/step Wall: 91139.3, 0.00974694/step, 5.16994 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48090500 1891.3515 10421.0170 6875.2243 94.6067 -81504.3627 809.0587 0.0000 0.0000 24443.3290 -36969.7754 310.6290 -61413.1045 -36792.2767 310.3990 454.9310 479.3022 351483.2313 -7.8936 -9.0943 LDB: ============= START OF LOAD BALANCING ============== 91141.5 LDB: ============== END OF LOAD BALANCING =============== 91141.5 LDB: =============== DONE WITH MIGRATION ================ 91141.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91141.9 LDB: Largest compute 2522 load 0.041894 is 12.7% of average load 0.329894 LDB: Average compute 0.012427 is 3.8% of average load 0.329894 LDB: TIME 91141.9 LOAD: AVG 0.329894 MAX 0.353581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91141.9 LOAD: AVG 0.329894 MAX 0.353581 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91141.9 LOAD: AVG 0.329894 MAX 0.349259 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91141.9 LDB: =============== DONE WITH MIGRATION ================ 91141.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48091000 140.344 164.012 -126.014 164.012 -57.7093 262.624 -126.014 262.624 382.432 GPRESSURE: 48091000 24.9648 122.153 -187.138 186.589 183.268 217.519 -136.713 276.319 357.116 PRESSAVG: 48091000 1.22731 5.14091 -31.2168 5.14091 26.2948 -30.7102 -31.2168 -30.7102 10.3356 GPRESSAVG: 48091000 0.0800966 5.11104 -31.5238 4.6749 28.9435 -31.5944 -30.7302 -28.7528 11.8343 TIMING: 48091000 CPU: 91144.2, 0.00976533/step Wall: 91144.2, 0.00976533/step, 5.17834 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48091000 1891.2210 10272.8339 6912.0281 96.4784 -81229.3490 721.0941 0.0000 0.0000 24324.3619 -37011.3316 309.1172 -61335.6935 -36844.0330 309.8058 155.0223 188.4497 351462.4675 12.6192 13.6193 PRESSURE: 48091500 -360.842 150.391 -204.85 150.391 -214.955 -109.493 -204.85 -109.493 344.889 GPRESSURE: 48091500 -245.181 155.097 -274.704 209.679 -187.198 -128.23 -148.925 -32.2263 231.378 PRESSAVG: 48091500 -39.5339 28.3719 -0.807076 28.3719 12.5058 20.7836 -0.807076 20.7836 -3.6374 GPRESSAVG: 48091500 -38.6442 25.3711 -1.33947 29.2873 14.7689 19.8501 -0.929595 19.3954 -4.8419 TIMING: 48091500 CPU: 91149.1, 0.00980649/step Wall: 91149.1, 0.00980649/step, 5.1988 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48091500 1852.7025 10585.9849 6922.1572 83.0333 -81407.4631 710.8708 0.0000 0.0000 24330.7596 -36921.9548 309.1985 -61252.7144 -36750.8634 309.3192 -76.9697 -67.0005 351682.7057 -10.2218 -9.5724 PRESSURE: 48092000 259.453 -172.189 48.0303 -172.189 -75.6071 -91.5561 48.0303 -91.5561 715.541 GPRESSURE: 48092000 413.562 -181.564 22.6568 -149.045 -113.679 -218.049 39.0092 66.209 654.468 PRESSAVG: 48092000 21.449 -6.08082 16.8555 -6.08082 -16.4056 -19.6957 16.8555 -19.6957 12.6895 GPRESSAVG: 48092000 20.0502 -5.85345 16.994 -6.6769 -17.364 -19.251 18.1391 -18.1147 11.1799 TIMING: 48092000 CPU: 91153.9, 0.00975289/step Wall: 91153.9, 0.00975289/step, 5.16903 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48092000 1917.2427 10381.5886 6921.8801 88.1029 -81300.5339 757.2764 0.0000 0.0000 24434.1827 -36800.2605 310.5128 -61234.4432 -36624.7661 311.9123 299.7956 318.1169 350240.8518 5.9110 4.6220 LDB: ============= START OF LOAD BALANCING ============== 91157.1 LDB: ============== END OF LOAD BALANCING =============== 91157.1 LDB: =============== DONE WITH MIGRATION ================ 91157.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91157.5 LDB: Largest compute 2522 load 0.042206 is 12.8% of average load 0.328904 LDB: Average compute 0.012447 is 3.8% of average load 0.328904 LDB: TIME 91157.5 LOAD: AVG 0.328904 MAX 0.352062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91157.5 LOAD: AVG 0.328904 MAX 0.352062 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91157.5 LOAD: AVG 0.328904 MAX 0.348424 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91157.5 LDB: =============== DONE WITH MIGRATION ================ 91157.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48092500 -290.497 -279.138 52.7146 -279.138 560.314 -429.335 52.7146 -429.335 260.231 GPRESSURE: 48092500 -201.255 -182.415 109.717 -161.208 565.108 -441.704 6.73224 -221.691 228.886 PRESSAVG: 48092500 19.7691 26.0989 34.8111 26.0989 -15.4146 26.4115 34.8111 26.4115 -0.850224 GPRESSAVG: 48092500 18.4211 25.7065 35.7421 28.1284 -14.8259 28.2731 33.1875 25.1518 -0.695717 TIMING: 48092500 CPU: 91158.8, 0.00977866/step Wall: 91158.8, 0.00977866/step, 5.18133 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48092500 1913.1324 10494.6865 6910.4092 90.3449 -81404.7091 705.0158 0.0000 0.0000 24358.0430 -36933.0773 309.5452 -61291.1203 -36758.9379 311.0455 176.6829 197.5794 351259.0826 1.1681 0.9665 PRESSURE: 48093000 -179.024 -134.142 192.721 -134.142 141.229 264.108 192.721 264.108 255.157 GPRESSURE: 48093000 -195.679 -44.012 131.283 -110.958 162.733 216.665 5.55636 308.989 262.896 PRESSAVG: 48093000 -6.94036 -7.30438 49.4 -7.30438 -25.3297 15.4815 49.4 15.4815 -32.8766 GPRESSAVG: 48093000 -5.87437 -6.10381 47.8247 -9.33469 -24.8087 16.5367 51.1535 14.7188 -33.1232 TIMING: 48093000 CPU: 91163.7, 0.00974633/step Wall: 91163.7, 0.00974633/step, 5.16285 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48093000 1867.1192 10488.9305 6880.6228 87.7764 -81711.9000 672.3179 0.0000 0.0000 24317.9920 -37397.1411 309.0362 -61715.1331 -37228.8194 309.6498 72.4542 76.6499 350811.7077 -21.7156 -21.2688 PRESSURE: 48093500 101.106 -183.439 49.8027 -183.439 291.04 183.707 49.8027 183.707 328.611 GPRESSURE: 48093500 167.659 -204.427 -30.8893 -207.006 324.713 233.709 37.8349 77.7883 321.592 PRESSAVG: 48093500 11.8222 -9.04846 22.9391 -9.04846 -26.6224 -60.9936 22.9391 -60.9936 -25.8216 GPRESSAVG: 48093500 11.704 -8.06698 22.4217 -9.46841 -26.0812 -61.9276 23.9201 -59.3605 -26.1847 TIMING: 48093500 CPU: 91168.6, 0.00975527/step Wall: 91168.6, 0.00975527/step, 5.16623 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48093500 1917.2804 10482.8558 6849.1124 82.2024 -81842.6939 766.9375 0.0000 0.0000 24278.1771 -37466.1283 308.5302 -61744.3054 -37294.9108 308.4683 240.2522 271.3212 351303.1298 -13.5406 -13.5206 LDB: ============= START OF LOAD BALANCING ============== 91172.7 LDB: ============== END OF LOAD BALANCING =============== 91172.7 LDB: =============== DONE WITH MIGRATION ================ 91172.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91173.1 LDB: Largest compute 2522 load 0.044024 is 13.3% of average load 0.330050 LDB: Average compute 0.012476 is 3.8% of average load 0.330050 LDB: TIME 91173.1 LOAD: AVG 0.33005 MAX 0.356067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91173.1 LOAD: AVG 0.33005 MAX 0.356067 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91173.1 LOAD: AVG 0.33005 MAX 0.34966 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91173.1 LDB: =============== DONE WITH MIGRATION ================ 91173.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48094000 284.028 -128.067 -29.0191 -128.067 -50.106 -104.652 -29.0191 -104.652 103.159 GPRESSURE: 48094000 375.523 -14.7449 -140.762 -271.629 -7.40072 -9.75096 -110.326 -154.594 63.5175 PRESSAVG: 48094000 6.83286 -34.2567 -3.48002 -34.2567 -17.0104 -63.4802 -3.48002 -63.4802 -7.31189 GPRESSAVG: 48094000 6.9038 -34.2172 -4.28604 -33.5273 -18.033 -64.9672 -3.93708 -61.934 -6.14682 TIMING: 48094000 CPU: 91173.5, 0.00977491/step Wall: 91173.5, 0.00977491/step, 5.17527 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48094000 1900.3537 10358.7293 6900.3384 91.9061 -81521.5630 565.3934 0.0000 0.0000 24251.4938 -37453.3483 308.1911 -61704.8422 -37269.3831 308.5299 112.3605 143.8799 349050.6293 -5.8298 -5.7587 PRESSURE: 48094500 97.8735 -268.004 183.212 -268.004 80.8311 -279.879 183.212 -279.879 346.602 GPRESSURE: 48094500 172.706 -241.946 136.125 -107.757 79.482 -372.684 178.782 -205.851 315.773 PRESSAVG: 48094500 24.5329 36.5808 15.4258 36.5808 26.9141 -65.6686 15.4258 -65.6686 23.6314 GPRESSAVG: 48094500 23.3602 35.4556 14.3697 36.0471 30.2026 -66.5344 14.9682 -64.2756 23.8674 TIMING: 48094500 CPU: 91178.3, 0.00965411/step Wall: 91178.3, 0.00965411/step, 5.10997 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48094500 1902.7925 10548.7746 6903.2430 84.9887 -81493.5430 687.2080 0.0000 0.0000 24338.2844 -37028.2518 309.2941 -61366.5361 -36851.2715 310.0487 175.1020 189.3201 350493.9057 25.0261 25.8101 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 19.5316 141.858 162.548 141.858 -423.079 105.088 162.548 105.088 393.237 GPRESSURE: 48095000 133.48 137.554 244.13 -46.248 -378.646 15.7012 101.344 125.852 289.065 PRESSAVG: 48095000 15.2575 -11.3351 0.822138 -11.3351 15.9873 -26.7212 0.822138 -26.7212 9.68174 GPRESSAVG: 48095000 16.5008 -12.4423 3.68316 -11.6381 14.859 -25.9635 -0.277575 -23.7549 8.99455 TIMING: 48095000 CPU: 91183.2, 0.00971072/step Wall: 91183.2, 0.00971072/step, 5.13859 hours remaining, 3952.136719 MB of memory 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 1892.3772 10524.6104 6851.6707 89.1160 -81419.6488 615.2007 0.0000 0.0000 24498.8311 -36947.8427 311.3343 -61446.6738 -36767.9082 310.9688 -3.4371 14.6331 350316.4284 13.6422 13.4515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48095000 LDB: ============= START OF LOAD BALANCING ============== 91188.3 LDB: ============== END OF LOAD BALANCING =============== 91188.3 LDB: =============== DONE WITH MIGRATION ================ 91188.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91188.6 LDB: Largest compute 132 load 0.042933 is 12.9% of average load 0.332903 LDB: Average compute 0.012449 is 3.7% of average load 0.332903 LDB: TIME 91188.6 LOAD: AVG 0.332903 MAX 0.360336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91188.7 LOAD: AVG 0.332903 MAX 0.360336 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91188.7 LOAD: AVG 0.332903 MAX 0.351125 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91188.7 LDB: =============== DONE WITH MIGRATION ================ 91188.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48095500 -240.509 70.4247 71.1965 70.4247 -96.6416 267.953 71.1965 267.953 597.286 GPRESSURE: 48095500 -146.581 51.9689 98.3801 -20.7721 -47.4823 303.596 157.631 147.931 502.588 PRESSAVG: 48095500 -9.68602 39.2811 61.8848 39.2811 16.9667 -2.6454 61.8848 -2.6454 -18.3086 GPRESSAVG: 48095500 -9.64675 38.1945 62.7304 38.7547 17.2367 -1.74995 63.3296 -4.00365 -18.421 TIMING: 48095500 CPU: 91188, 0.00972186/step Wall: 91188, 0.00972186/step, 5.14313 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48095500 1867.9778 10344.4736 6879.6824 95.1656 -81344.8564 727.7714 0.0000 0.0000 24494.8956 -36934.8899 311.2843 -61429.7855 -36759.1610 310.8719 86.7118 102.8414 350454.3826 -3.6760 -3.6104 PRESSURE: 48096000 -362.681 54.0123 34.454 54.0123 344.025 29.6244 34.454 29.6244 518.182 GPRESSURE: 48096000 -156.317 169.266 13.8562 66.2109 420.944 -153.849 73.9771 -41.4112 298.038 PRESSAVG: 48096000 -7.56352 -21.7566 17.5838 -21.7566 4.80127 -12.5112 17.5838 -12.5112 -28.1068 GPRESSAVG: 48096000 -6.65939 -20.5228 19.0022 -22.0761 4.90586 -12.9683 17.3393 -10.1388 -26.76 TIMING: 48096000 CPU: 91192.8, 0.00965556/step Wall: 91192.8, 0.00965556/step, 5.10672 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48096000 1969.9815 10376.7342 6862.4384 94.9163 -81174.6729 536.7572 0.0000 0.0000 24471.4623 -36862.3829 310.9865 -61333.8452 -36678.8594 310.1455 166.5087 187.5552 350709.5228 -10.2897 -9.5045 PRESSURE: 48096500 -310.927 195.906 -39.945 195.906 -56.068 525.891 -39.945 525.891 -289.522 GPRESSURE: 48096500 -357.21 161.261 -174.274 188.34 -127.645 433.023 -21.0055 509.608 -127.884 PRESSAVG: 48096500 13.8478 -18.9396 -16.2626 -18.9396 -29.686 34.8418 -16.2626 34.8418 -6.81456 GPRESSAVG: 48096500 15.0568 -20.3396 -16.613 -19.2647 -29.7832 33.3164 -14.6373 35.1874 -6.84155 TIMING: 48096500 CPU: 91197.7, 0.00968763/step Wall: 91197.7, 0.00968764/step, 5.12234 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48096500 1868.8328 10471.4655 6906.7576 92.8371 -81188.6039 617.1346 0.0000 0.0000 24446.9584 -36784.6179 310.6751 -61231.5763 -36608.5134 310.8540 -218.8391 -204.2461 351957.3937 -7.5509 -7.1893 LDB: ============= START OF LOAD BALANCING ============== 91203.8 LDB: ============== END OF LOAD BALANCING =============== 91203.8 LDB: =============== DONE WITH MIGRATION ================ 91203.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91204.2 LDB: Largest compute 2522 load 0.044166 is 13.3% of average load 0.331993 LDB: Average compute 0.012444 is 3.7% of average load 0.331993 LDB: TIME 91204.2 LOAD: AVG 0.331993 MAX 0.371389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91204.2 LOAD: AVG 0.331993 MAX 0.371389 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91204.2 LOAD: AVG 0.331993 MAX 0.351359 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91204.2 LDB: =============== DONE WITH MIGRATION ================ 91204.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48097000 -434.103 8.14275 -105.509 8.14275 -261.337 11.1115 -105.509 11.1115 463.879 GPRESSURE: 48097000 -275.886 -1.65188 -21.472 3.63905 -189.017 73.0343 -62.3533 -82.3135 375.843 PRESSAVG: 48097000 51.9311 -93.4855 15.9619 -93.4855 -1.19439 -29.2154 15.9619 -29.2154 -6.7082 GPRESSAVG: 48097000 49.6722 -93.532 15.2401 -93.6609 -0.180787 -29.4751 15.1287 -28.5838 -6.04938 TIMING: 48097000 CPU: 91202.6, 0.00976508/step Wall: 91202.6, 0.00976508/step, 5.16193 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48097000 1922.0476 10454.3615 6924.0435 83.4670 -81344.8724 685.7713 0.0000 0.0000 24255.7016 -37019.4798 308.2446 -61275.1814 -36842.7110 311.1182 -77.1867 -29.6866 351425.5071 14.6762 14.4807 PRESSURE: 48097500 -155.955 -19.4913 122.839 -19.4913 -618.696 109.068 122.839 109.068 177.437 GPRESSURE: 48097500 -155.19 6.04021 146.715 -100.614 -562.716 193.399 127.41 162.262 221.382 PRESSAVG: 48097500 33.3563 11.7701 -31.4705 11.7701 -28.9978 -48.3575 -31.4705 -48.3575 33.7862 GPRESSAVG: 48097500 35.6226 11.8301 -30.2476 10.8099 -27.2962 -47.6005 -30.4584 -46.992 32.2604 TIMING: 48097500 CPU: 91207.5, 0.00976954/step Wall: 91207.5, 0.00976954/step, 5.16293 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48097500 1919.4671 10514.3442 6899.1195 87.2806 -80961.3475 429.9404 0.0000 0.0000 24433.1948 -36678.0009 310.5002 -61111.1957 -36498.6960 310.4352 -199.0713 -165.5077 353173.9244 12.7149 13.5289 PRESSURE: 48098000 22.538 -71.0316 -124.511 -71.0316 56.917 189.063 -124.511 189.063 -145.541 GPRESSURE: 48098000 179.16 -39.6135 -92.6115 28.9099 -70.5876 163.576 71.7447 283.916 -57.9169 PRESSAVG: 48098000 -35.95 -55.2167 -57.047 -55.2167 -20.2663 -27.6962 -57.047 -27.6962 -7.41672 GPRESSAVG: 48098000 -34.2423 -53.7367 -58.0005 -54.806 -20.71 -26.3121 -55.2965 -26.8473 -6.72741 TIMING: 48098000 CPU: 91212.3, 0.00973779/step Wall: 91212.3, 0.00973779/step, 5.1448 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48098000 1912.8218 10392.3549 6892.4167 95.5875 -81621.8794 705.1895 0.0000 0.0000 24517.3886 -37106.1203 311.5702 -61623.5090 -36927.4390 310.2787 -22.0286 16.8851 352517.5125 -21.2110 -20.5599 PRESSURE: 48098500 -505.856 -235.215 80.5318 -235.215 -446.613 -17.3465 80.5318 -17.3465 148.889 GPRESSURE: 48098500 -493.057 -350.51 188.741 -257.15 -404.953 -43.9572 134.486 211.066 132.828 PRESSAVG: 48098500 -33.7474 -6.07652 -13.6272 -6.07652 -8.4972 48.384 -13.6272 48.384 9.98446 GPRESSAVG: 48098500 -33.6505 -7.19779 -14.3284 -5.67357 -9.82438 47.8906 -12.6674 48.2095 9.65621 TIMING: 48098500 CPU: 91217.2, 0.0097402/step Wall: 91217.2, 0.00974021/step, 5.14472 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48098500 1975.7011 10438.0279 6960.9219 103.7782 -81253.4478 553.6979 0.0000 0.0000 24469.6027 -36751.7180 310.9629 -61221.3207 -36571.4807 311.0496 -267.8599 -255.0609 351476.5097 -10.7534 -11.2729 LDB: ============= START OF LOAD BALANCING ============== 91219.4 LDB: ============== END OF LOAD BALANCING =============== 91219.4 LDB: =============== DONE WITH MIGRATION ================ 91219.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91219.8 LDB: Largest compute 2522 load 0.043190 is 13.1% of average load 0.329967 LDB: Average compute 0.012478 is 3.8% of average load 0.329967 LDB: TIME 91219.8 LOAD: AVG 0.329967 MAX 0.355169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91219.8 LOAD: AVG 0.329967 MAX 0.355169 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91219.8 LOAD: AVG 0.329967 MAX 0.349405 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91219.8 LDB: =============== DONE WITH MIGRATION ================ 91219.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48099000 7.76089 208.709 150.148 208.709 -57.385 -42.3757 150.148 -42.3757 455.888 GPRESSURE: 48099000 47.243 201.18 223.674 249.43 -26.9184 -233.832 200.981 7.21188 429.342 PRESSAVG: 48099000 48.9793 37.9768 -83.7115 37.9768 -87.7409 -21.4283 -83.7115 -21.4283 -13.9268 GPRESSAVG: 48099000 48.6348 36.796 -81.8591 36.6357 -88.2749 -20.438 -86.6244 -20.878 -12.6699 TIMING: 48099000 CPU: 91222.1, 0.00981232/step Wall: 91222.1, 0.00981232/step, 5.18145 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48099000 1920.8688 10515.5673 6853.9915 97.5589 -81545.5917 715.9216 0.0000 0.0000 24567.0499 -36874.6335 312.2013 -61441.6835 -36709.2521 310.7564 135.4214 149.8888 349118.8270 -17.5628 -17.4367 PRESSURE: 48099500 -517.925 -166.147 181.061 -166.147 -30.1165 -347.591 181.061 -347.591 112.288 GPRESSURE: 48099500 -388.022 -137.198 158.649 -268.702 -66.492 -164.549 233.272 -317.358 31.9536 PRESSAVG: 48099500 -10.5098 31.3108 -40.4321 31.3108 -49.2228 -13.8652 -40.4321 -13.8652 3.69662 GPRESSAVG: 48099500 -9.54955 31.4085 -40.5004 28.7538 -48.2717 -12.6576 -40.3368 -13.2221 3.72476 TIMING: 48099500 CPU: 91226.9, 0.00967263/step Wall: 91226.9, 0.00967263/step, 5.10634 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48099500 1928.6547 10526.6746 6847.5138 84.5759 -81257.5966 522.6816 0.0000 0.0000 24337.8476 -37009.6483 309.2885 -61347.4960 -36832.1972 310.4313 -145.2511 -140.8535 351789.9838 -18.6786 -18.0322 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 -753.193 -62.0443 -347.802 -62.0443 55.9964 46.8129 -347.802 46.8129 548.779 GPRESSURE: 48100000 -472.055 -99.9422 -286.05 -92.37 18.4884 137.097 -442.188 208.688 358.291 PRESSAVG: 48100000 -37.5974 -8.48081 27.3804 -8.48081 -10.6723 -0.614744 27.3804 -0.614744 9.50972 GPRESSAVG: 48100000 -37.7543 -7.99883 29.2777 -9.09348 -11.7324 -0.457418 28.1054 0.728333 9.86614 TIMING: 48100000 CPU: 91231.8, 0.00979843/step Wall: 91231.8, 0.00979843/step, 5.17139 hours remaining, 3952.136719 MB of memory 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 1955.3777 10357.9421 6814.9432 79.7442 -81393.5528 547.0927 0.0000 0.0000 24535.1691 -37103.2838 311.7961 -61638.4529 -36927.5527 310.0675 -49.4726 -31.7585 351430.3816 -12.9200 -13.2068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48100000 LDB: ============= START OF LOAD BALANCING ============== 91235 LDB: ============== END OF LOAD BALANCING =============== 91235 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91235 LDB: ============= START OF LOAD BALANCING ============== 91235.4 LDB: Largest compute 2522 load 0.043281 is 13.1% of average load 0.330353 LDB: Average compute 0.012433 is 3.8% of average load 0.330353 LDB: TIME 91235.4 LOAD: AVG 0.330353 MAX 0.356059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91235.4 LOAD: AVG 0.330353 MAX 0.356059 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91235.4 LOAD: AVG 0.330353 MAX 0.349509 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91235.4 LDB: =============== DONE WITH MIGRATION ================ 91235.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48100500 228.484 -242.268 372.168 -242.268 600.386 -115.547 372.168 -115.547 631.333 GPRESSURE: 48100500 113.124 -157.132 245.543 -169.016 850.183 -91.154 270.864 -188.172 572.275 PRESSAVG: 48100500 17.7162 -3.01587 14.5383 -3.01587 -37.4534 33.1888 14.5383 33.1888 -5.80236 GPRESSAVG: 48100500 17.1986 -2.13069 15.6948 -3.55112 -37.6501 33.0129 10.654 32.7684 -4.97123 TIMING: 48100500 CPU: 91236.7, 0.00965384/step Wall: 91236.7, 0.00965384/step, 5.09374 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48100500 1954.5665 10403.8141 6873.4909 91.0093 -81636.0390 789.7462 0.0000 0.0000 24562.6055 -36960.8065 312.1448 -61523.4120 -36792.0139 310.9149 486.7343 511.8605 350740.8101 -8.5132 -8.4742 PRESSURE: 48101000 -665.818 93.8562 -69.5073 93.8562 -490.205 -274.855 -69.5073 -274.855 -335.905 GPRESSURE: 48101000 -644.705 278.848 -107.851 75.3887 -480.675 -212.352 174.677 -114.06 -362.394 PRESSAVG: 48101000 -28.9013 -31.987 21.0547 -31.987 -45.8129 -16.027 21.0547 -16.027 -28.1786 GPRESSAVG: 48101000 -28.6269 -34.2373 21.2448 -30.5649 -46.3559 -18.2708 22.0404 -16.477 -28.8208 TIMING: 48101000 CPU: 91241.5, 0.00971396/step Wall: 91241.5, 0.00971396/step, 5.12412 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48101000 1913.6132 10562.3615 6885.7467 86.7143 -81497.5439 656.0741 0.0000 0.0000 24445.8072 -36947.2269 310.6605 -61393.0341 -36757.7965 311.3063 -497.3095 -495.9247 351858.8688 -34.2976 -34.6012 PRESSURE: 48101500 -125.087 -23.4577 19.3354 -23.4577 22.6321 -54.6266 19.3354 -54.6266 122.184 GPRESSURE: 48101500 -153.463 22.2462 -0.170062 134.999 19.563 -91.5819 15.8526 -88.5623 171.019 PRESSAVG: 48101500 7.94973 -15.4967 0.855245 -15.4967 -35.226 -19.3948 0.855245 -19.3948 -10.8393 GPRESSAVG: 48101500 7.36007 -13.8649 0.665125 -17.8926 -34.3828 -18.5399 -1.80334 -18.5761 -11.3536 TIMING: 48101500 CPU: 91246.4, 0.0097061/step Wall: 91246.4, 0.0097061/step, 5.11862 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48101500 1918.1850 10465.5995 6834.9420 92.6822 -81502.8681 560.6694 0.0000 0.0000 24534.1215 -37096.6686 311.7828 -61630.7901 -36912.2274 310.6344 6.5763 12.3733 351008.8258 -12.7052 -12.7921 LDB: ============= START OF LOAD BALANCING ============== 91250.5 LDB: ============== END OF LOAD BALANCING =============== 91250.5 LDB: =============== DONE WITH MIGRATION ================ 91250.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91250.9 LDB: Largest compute 140 load 0.043298 is 13.0% of average load 0.332748 LDB: Average compute 0.012512 is 3.8% of average load 0.332748 LDB: TIME 91250.9 LOAD: AVG 0.332748 MAX 0.355504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91250.9 LOAD: AVG 0.332748 MAX 0.355504 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91250.9 LOAD: AVG 0.332748 MAX 0.351578 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91250.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91250.9 PRESSURE: 48102000 550.942 -55.842 -56.1799 -55.842 181.679 -30.1848 -56.1799 -30.1848 -483.292 GPRESSURE: 48102000 551.893 -48.3615 1.2309 8.24019 231.128 -56.6239 -81.76 -203.485 -453.101 PRESSAVG: 48102000 45.6406 2.97186 28.9943 2.97186 -31.1748 -21.2579 28.9943 -21.2579 -3.36639 GPRESSAVG: 48102000 44.5852 2.4808 29.9907 0.256714 -31.7996 -19.9232 32.2471 -22.9271 -1.98188 TIMING: 48102000 CPU: 91251.2, 0.00973224/step Wall: 91251.2, 0.00973224/step, 5.13105 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48102000 1879.2594 10425.5156 6860.0408 89.4880 -81711.8248 676.2752 0.0000 0.0000 24575.0496 -37206.1961 312.3029 -61781.2457 -37033.0124 310.4382 83.1098 109.9736 348841.3945 3.6998 3.6012 PRESSURE: 48102500 -260.358 -131.878 68.7081 -131.878 -721.176 -615.39 68.7081 -615.39 -458.162 GPRESSURE: 48102500 -208.948 -23.1181 48.5675 82.5485 -671.626 -489.709 -172.55 -501.48 -484.738 PRESSAVG: 48102500 4.43213 11.0709 -1.92647 11.0709 -32.0386 -9.42495 -1.92647 -9.42495 17.3671 GPRESSAVG: 48102500 6.01371 11.0612 -2.85623 12.2956 -30.7709 -9.65773 -3.81325 -9.16377 16.2803 TIMING: 48102500 CPU: 91256.1, 0.00974862/step Wall: 91256.1, 0.00974862/step, 5.13834 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48102500 1900.6197 10568.7069 6843.8295 97.3617 -81293.5309 281.4510 0.0000 0.0000 24537.0795 -37064.4826 311.8204 -61601.5621 -36887.0062 310.6789 -479.8987 -455.1043 348170.7972 -3.4131 -2.8256 PRESSURE: 48103000 390.015 199.338 75.6865 199.338 131.323 17.094 75.6865 17.094 -29.2693 GPRESSURE: 48103000 374.004 143.925 136.995 176.227 139.281 -71.9059 -80.4254 122.242 51.3347 PRESSAVG: 48103000 -22.3026 45.3353 66.5771 45.3353 15.8714 5.92985 66.5771 5.92985 10.8541 GPRESSAVG: 48103000 -22.9308 43.7919 66.2854 45.0801 15.5392 6.4468 66.205 5.4546 11.3708 TIMING: 48103000 CPU: 91261, 0.0097673/step Wall: 91261, 0.0097673/step, 5.14682 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48103000 1895.0455 10471.8423 6833.5041 92.8578 -81423.1591 571.8697 0.0000 0.0000 24535.6029 -37022.4367 311.8016 -61558.0396 -36849.6794 310.9924 164.0228 188.2066 349066.9275 1.4743 1.3264 LDB: ============= START OF LOAD BALANCING ============== 91266.1 LDB: ============== END OF LOAD BALANCING =============== 91266.1 LDB: =============== DONE WITH MIGRATION ================ 91266.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91266.5 LDB: Largest compute 100 load 0.044555 is 13.5% of average load 0.328992 LDB: Average compute 0.012459 is 3.8% of average load 0.328992 LDB: TIME 91266.5 LOAD: AVG 0.328992 MAX 0.355742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91266.5 LOAD: AVG 0.328992 MAX 0.355742 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91266.5 LOAD: AVG 0.328992 MAX 0.348117 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91266.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91266.5 PRESSURE: 48103500 51.1336 -118.482 180.799 -118.482 -640.469 -314.277 180.799 -314.277 -489.721 GPRESSURE: 48103500 27.2556 -268.137 112.856 -111.581 -597.834 -305.768 30.9661 -190.197 -391.989 PRESSAVG: 48103500 -43.3713 -30.5621 34.8799 -30.5621 14.6246 44.3401 34.8799 44.3401 24.7987 GPRESSAVG: 48103500 -43.8401 -30.7694 36.5957 -31.1051 11.1586 44.5291 36.6324 44.4578 27.6272 TIMING: 48103500 CPU: 91265.9, 0.00971358/step Wall: 91265.9, 0.00971358/step, 5.11717 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48103500 1918.1270 10462.0579 6799.3486 85.0881 -81276.6267 458.1752 0.0000 0.0000 24395.1108 -37158.7191 310.0162 -61553.8300 -36976.8291 310.7487 -359.6853 -320.8558 350940.6787 -1.3160 -1.6848 PRESSURE: 48104000 90.5348 -12.9626 263.853 -12.9626 -245.91 239.909 263.853 239.909 431.478 GPRESSURE: 48104000 103.835 17.1136 365.536 -11.3214 -122.363 147.479 225.039 138.664 312.439 PRESSAVG: 48104000 10.1442 -51.2139 41.0832 -51.2139 40.4239 29.3386 41.0832 29.3386 31.0908 GPRESSAVG: 48104000 10.9895 -49.848 40.9152 -51.405 39.1571 29.758 41.1853 28.8254 29.3483 TIMING: 48104000 CPU: 91270.7, 0.00970655/step Wall: 91270.7, 0.00970655/step, 5.11211 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48104000 1866.7722 10356.8686 6860.9702 81.1759 -81469.4532 653.8196 0.0000 0.0000 24442.2653 -37207.5815 310.6155 -61649.8468 -37028.2407 309.3855 92.0344 97.9706 349702.7745 27.2197 26.4983 PRESSURE: 48104500 774.723 -189.643 52.0948 -189.643 -21.6588 234.272 52.0948 234.272 334.222 GPRESSURE: 48104500 855.015 -118.16 -122.611 -11.5669 -53.4109 81.4072 257.445 321.128 332.452 PRESSAVG: 48104500 -14.7938 -3.2722 12.6892 -3.2722 3.61356 -28.6884 12.6892 -28.6884 18.8994 GPRESSAVG: 48104500 -15.2652 -5.46249 12.5827 -3.15689 3.54561 -28.0203 14.5747 -28.46 20.5712 TIMING: 48104500 CPU: 91275.6, 0.00978277/step Wall: 91275.6, 0.00978277/step, 5.1509 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48104500 1890.7399 10405.3480 6937.4752 84.8898 -81719.0687 756.4808 0.0000 0.0000 24491.4685 -37152.6665 311.2408 -61644.1349 -36967.5031 309.6746 362.4290 378.0186 349459.6438 2.5731 2.9505 LDB: ============= START OF LOAD BALANCING ============== 91281.7 LDB: ============== END OF LOAD BALANCING =============== 91281.7 LDB: =============== DONE WITH MIGRATION ================ 91281.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91282.1 LDB: Largest compute 142 load 0.042896 is 13.0% of average load 0.330768 LDB: Average compute 0.012470 is 3.8% of average load 0.330768 LDB: TIME 91282.1 LOAD: AVG 0.330768 MAX 0.352994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91282.1 LOAD: AVG 0.330768 MAX 0.352994 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91282.1 LOAD: AVG 0.330768 MAX 0.349777 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91282.1 LDB: =============== DONE WITH MIGRATION ================ 91282.1 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 -389.06 -171.838 34.8945 -171.838 -421.251 -159.285 34.8945 -159.285 -182.553 GPRESSURE: 48105000 -168.077 40.1518 23.4086 -143.255 -410.979 -194.064 6.83582 -337.959 -334.315 PRESSAVG: 48105000 4.20785 -30.7455 -24.2513 -30.7455 7.40952 -2.45704 -24.2513 -2.45704 -6.50813 GPRESSAVG: 48105000 5.20484 -30.703 -22.7278 -32.2999 6.74298 -2.97737 -27.0282 -4.88734 -6.56067 TIMING: 48105000 CPU: 91280.5, 0.00976578/step Wall: 91280.5, 0.00976577/step, 5.1406 hours remaining, 3952.136719 MB of memory 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 1891.2881 10492.0254 6896.4074 90.1369 -81664.5113 541.4579 0.0000 0.0000 24717.8388 -37035.3568 314.1175 -61753.1956 -36863.8358 311.0193 -330.9546 -304.4571 348939.2278 1.7031 1.7957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48105000 PRESSURE: 48105500 -229.526 -274.131 281.792 -274.131 -532.185 194.244 281.792 194.244 -101.673 GPRESSURE: 48105500 -191.479 -198.199 68.003 -309.452 -363.348 250.857 259.617 23.5006 -197.967 PRESSAVG: 48105500 55.645 -21.8496 16.4383 -21.8496 -34.9501 22.9962 16.4383 22.9962 13.8226 GPRESSAVG: 48105500 55.8699 -26.2473 16.1817 -21.6917 -36.2738 21.9411 18.5984 23.2363 14.3867 TIMING: 48105500 CPU: 91285.3, 0.00971498/step Wall: 91285.3, 0.00971498/step, 5.11251 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48105500 1927.8040 10414.1773 6899.3783 90.1843 -81264.2334 382.2294 0.0000 0.0000 24404.8913 -37145.5689 310.1405 -61550.4602 -36972.4164 310.4864 -287.7947 -250.9316 350918.6266 11.5058 11.3276 PRESSURE: 48106000 104.221 -58.5966 -394.019 -58.5966 230.377 271.75 -394.019 271.75 263.254 GPRESSURE: 48106000 94.6439 103.562 -441.146 -33.3227 201.162 364.272 -453.355 -36.7937 364.337 PRESSAVG: 48106000 57.4412 6.90089 -34.9267 6.90089 -30.5403 -4.82265 -34.9267 -4.82265 14.4646 GPRESSAVG: 48106000 57.9984 8.22083 -35.185 6.31096 -29.052 -4.49051 -35.348 -3.15181 13.3917 TIMING: 48106000 CPU: 91290.2, 0.00970721/step Wall: 91290.2, 0.00970722/step, 5.10707 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48106000 1937.5157 10474.4528 6888.4318 91.0278 -81384.9082 714.3658 0.0000 0.0000 24197.7933 -37081.3209 307.5087 -61279.1142 -36910.7874 310.2819 199.2841 220.0477 350089.7547 13.7885 14.1127 PRESSURE: 48106500 -298.195 133.528 -133.595 133.528 -51.8541 -314.453 -133.595 -314.453 -155.57 GPRESSURE: 48106500 -289.852 44.7906 -75.3321 193.214 -95.4929 -302.103 -93.8035 -424.727 -94.6749 PRESSAVG: 48106500 -27.8387 -26.8621 -9.76777 -26.8621 -2.41424 -38.7202 -9.76777 -38.7202 22.7686 GPRESSAVG: 48106500 -27.8205 -26.5725 -8.99247 -28.5617 -3.00394 -37.2668 -9.51768 -38.4196 21.7453 TIMING: 48106500 CPU: 91295, 0.00966721/step Wall: 91295, 0.00966721/step, 5.08468 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48106500 1855.9679 10446.8128 6932.0768 83.3017 -81270.3311 636.3963 0.0000 0.0000 24421.3349 -36894.4407 310.3495 -61315.7756 -36710.0704 310.2322 -168.5397 -160.0067 351092.6394 -2.4948 -3.0264 LDB: ============= START OF LOAD BALANCING ============== 91297.2 LDB: ============== END OF LOAD BALANCING =============== 91297.2 LDB: =============== DONE WITH MIGRATION ================ 91297.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91297.6 LDB: Largest compute 2547 load 0.041351 is 12.5% of average load 0.331491 LDB: Average compute 0.012445 is 3.8% of average load 0.331491 LDB: TIME 91297.6 LOAD: AVG 0.331491 MAX 0.355468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91297.6 LOAD: AVG 0.331491 MAX 0.355468 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91297.6 LOAD: AVG 0.331491 MAX 0.350631 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91297.6 LDB: =============== DONE WITH MIGRATION ================ 91297.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48107000 465.853 250.557 80.9777 250.557 131.965 -200.563 80.9777 -200.563 -180.852 GPRESSURE: 48107000 408.976 350.16 -60.7232 283.6 300.488 -39.6554 104.828 -183.358 -226.683 PRESSAVG: 48107000 -28.5638 -32.1636 -23.6821 -32.1636 16.1085 -42.9955 -23.6821 -42.9955 2.14853 GPRESSAVG: 48107000 -27.9837 -30.7771 -22.3532 -31.5781 16.9711 -41.0674 -23.0497 -41.6826 2.33473 TIMING: 48107000 CPU: 91299.9, 0.00974548/step Wall: 91299.9, 0.00974548/step, 5.1245 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48107000 1901.7962 10520.3386 6843.6075 89.3197 -81624.8340 890.3865 0.0000 0.0000 24405.0492 -36974.3363 310.1425 -61379.3855 -36800.2617 310.3772 138.9884 160.9268 350723.8346 -3.4356 -2.8926 PRESSURE: 48107500 483.934 138.851 -3.58887 138.851 -75.0811 292.708 -3.58887 292.708 438.907 GPRESSURE: 48107500 440.986 -40.8959 90.5536 59.4908 61.2789 274.529 -104.266 321.218 412.256 PRESSAVG: 48107500 -44.049 33.6045 -7.55276 33.6045 21.7884 22.068 -7.55276 22.068 -8.04193 GPRESSAVG: 48107500 -43.6481 33.8617 -7.52402 30.2981 20.9612 19.619 -8.39428 22.8626 -8.33696 TIMING: 48107500 CPU: 91304.7, 0.00968403/step Wall: 91304.7, 0.00968403/step, 5.09084 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48107500 1870.7650 10508.1143 6901.3984 87.5658 -81564.2456 863.1491 0.0000 0.0000 24532.6919 -36800.5611 311.7646 -61333.2529 -36617.8030 310.5632 282.5868 304.8404 349984.7832 -10.1009 -10.3413 PRESSURE: 48108000 -509.81 86.1571 381.408 86.1571 -288.038 -14.1806 381.408 -14.1806 -138.887 GPRESSURE: 48108000 -533.529 70.9318 237.027 128.205 -154.983 -73.5504 269.559 -57.4429 -175.473 PRESSAVG: 48108000 95.3033 30.2271 50.5213 30.2271 -35.6736 62.9681 50.5213 62.9681 -4.94477 GPRESSAVG: 48108000 94.712 29.9152 51.0826 30.6848 -36.4486 63.5776 50.4407 64.1315 -4.99714 TIMING: 48108000 CPU: 91309.6, 0.00970031/step Wall: 91309.6, 0.00970031/step, 5.09805 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48108000 1881.5777 10470.8579 6927.6448 99.7616 -81590.5812 682.4865 0.0000 0.0000 24363.8194 -37164.4333 309.6186 -61528.2527 -36987.9163 310.3561 -312.2451 -287.9950 350559.4239 18.2283 17.7554 LDB: ============= START OF LOAD BALANCING ============== 91312.7 LDB: ============== END OF LOAD BALANCING =============== 91312.7 LDB: =============== DONE WITH MIGRATION ================ 91312.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91313.1 LDB: Largest compute 100 load 0.041346 is 12.5% of average load 0.331961 LDB: Average compute 0.012463 is 3.8% of average load 0.331961 LDB: TIME 91313.1 LOAD: AVG 0.331961 MAX 0.351071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91313.1 LOAD: AVG 0.331961 MAX 0.351071 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91313.1 LOAD: AVG 0.331961 MAX 0.351071 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91313.1 LDB: =============== DONE WITH MIGRATION ================ 91313.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48108500 -6.76419 53.2117 292.607 53.2117 2.7668 -384.607 292.607 -384.607 -443.495 GPRESSURE: 48108500 28.8571 -13.4078 315.341 -71.8711 125.456 -193.345 190.165 -420.193 -463.539 PRESSAVG: 48108500 19.575 1.94818 49.186 1.94818 -43.8488 -60.0844 49.186 -60.0844 -1.83699 GPRESSAVG: 48108500 17.9655 -0.161172 49.8034 2.863 -43.5553 -58.7715 47.598 -60.5432 -2.22228 TIMING: 48108500 CPU: 91314.4, 0.00969063/step Wall: 91314.4, 0.00969063/step, 5.09162 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48108500 1829.6704 10356.8247 6947.7610 84.2248 -81209.0081 541.2112 0.0000 0.0000 24289.1611 -37160.1550 308.6698 -61449.3161 -36989.8828 309.5384 -149.1641 -103.0752 349811.1358 -8.7036 -9.2707 PRESSURE: 48109000 -57.04 25.3245 271.571 25.3245 -352.142 -129.875 271.571 -129.875 -44.9778 GPRESSURE: 48109000 -6.62205 -135.741 420.993 -141.148 -200.864 -82.4709 220.973 80.7497 -199.914 PRESSAVG: 48109000 10.8393 -22.7994 26.8209 -22.7994 -33.234 -17.0217 26.8209 -17.0217 -46.2328 GPRESSAVG: 48109000 10.7698 -22.9174 24.9588 -24.6838 -35.6715 -15.5709 28.0165 -16.1918 -46.5524 TIMING: 48109000 CPU: 91319.3, 0.00965789/step Wall: 91319.3, 0.00965789/step, 5.07307 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48109000 1905.2500 10354.2333 6916.0872 89.1092 -81570.7920 578.6423 0.0000 0.0000 24427.6302 -37299.8398 310.4295 -61727.4699 -37124.6525 309.0527 -151.3866 -135.8003 349689.7792 -22.8758 -23.8180 PRESSURE: 48109500 708.796 -66.7362 -190.448 -66.7362 132.804 -109.469 -190.448 -109.469 -53.6961 GPRESSURE: 48109500 643.635 61.4302 -192.95 -97.9484 209.865 -142.792 -219.847 -33.2817 -40.3539 PRESSAVG: 48109500 15.3884 -15.2696 1.15138 -15.2696 -18.9766 70.1562 1.15138 70.1562 -3.80539 GPRESSAVG: 48109500 15.7113 -15.0377 5.11342 -15.804 -19.4686 70.3639 -0.562023 69.7424 -3.75516 TIMING: 48109500 CPU: 91324.1, 0.00973012/step Wall: 91324.1, 0.00973012/step, 5.10966 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48109500 1866.2981 10403.7509 6914.8815 88.7327 -81524.9107 623.5145 0.0000 0.0000 24552.1804 -37075.5526 312.0123 -61627.7330 -36893.0578 310.4543 262.6347 271.0486 349997.7130 -2.4645 -2.5042 LDB: ============= START OF LOAD BALANCING ============== 91328.3 LDB: ============== END OF LOAD BALANCING =============== 91328.3 LDB: =============== DONE WITH MIGRATION ================ 91328.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91328.6 LDB: Largest compute 2522 load 0.041874 is 12.7% of average load 0.329502 LDB: Average compute 0.012479 is 3.8% of average load 0.329502 LDB: TIME 91328.7 LOAD: AVG 0.329502 MAX 0.355611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91328.7 LOAD: AVG 0.329502 MAX 0.355611 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91328.7 LOAD: AVG 0.329502 MAX 0.347782 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91328.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91328.7 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 577.206 138.645 -238.905 138.645 277.416 59.8868 -238.905 59.8868 -157.455 GPRESSURE: 48110000 436.227 32.0808 -226.237 125.699 583.36 0.683897 -156.861 34.4945 -206.001 PRESSAVG: 48110000 38.7445 -29.917 24.1781 -29.917 -57.3106 12.8228 24.1781 12.8228 14.7205 GPRESSAVG: 48110000 39.2735 -29.8782 24.9281 -29.2611 -58.8911 10.6014 24.617 13.1908 13.6973 TIMING: 48110000 CPU: 91329.1, 0.00988567/step Wall: 91329.1, 0.00988567/step, 5.18998 hours remaining, 3952.136719 MB of memory 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 1894.5659 10402.5902 6877.7988 98.0826 -81403.6406 469.7335 0.0000 0.0000 24524.8339 -37136.0359 311.6648 -61660.8697 -36954.6942 311.0772 232.3892 271.1953 348273.5705 -1.2818 -1.9734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48110000 PRESSURE: 48110500 198.33 138.803 -39.0378 138.803 -331.046 120.323 -39.0378 120.323 -426.096 GPRESSURE: 48110500 292.575 165.227 -59.7287 -0.475101 -491.202 158.893 54.8388 132.207 -344.431 PRESSAVG: 48110500 13.8847 -55.9705 10.9564 -55.9705 -23.7062 -13.6081 10.9564 -13.6081 -13.0622 GPRESSAVG: 48110500 14.2117 -53.5547 11.4206 -52.9676 -25.1512 -14.6469 9.73756 -13.2692 -13.1135 TIMING: 48110500 CPU: 91334, 0.0097684/step Wall: 91334, 0.0097684/step, 5.12705 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48110500 1948.4984 10376.8657 6929.8365 93.5761 -81339.7923 437.6915 0.0000 0.0000 24583.2310 -36970.0930 312.4069 -61553.3240 -36798.9035 310.8677 -186.2707 -181.0194 348627.0891 -7.6279 -8.0176 PRESSURE: 48111000 199.26 201.701 322.918 201.701 -419.516 -511.673 322.918 -511.673 285.695 GPRESSURE: 48111000 86.5132 118.278 205.408 172.961 -310.177 -612.122 333.304 -348.797 343.928 PRESSAVG: 48111000 24.3898 -21.2925 34.2239 -21.2925 -74.8559 19.3338 34.2239 19.3338 7.62614 GPRESSAVG: 48111000 24.393 -22.7516 33.4825 -21.4032 -73.2827 20.8849 35.4276 18.2176 8.04723 TIMING: 48111000 CPU: 91338.8, 0.00969935/step Wall: 91338.8, 0.00969935/step, 5.08946 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48111000 1919.4363 10370.9751 6928.6469 79.6739 -81395.5656 626.9712 0.0000 0.0000 24358.1706 -37111.6916 309.5468 -61469.8622 -36929.7710 310.2990 21.8129 40.0882 350242.6091 -14.2800 -13.6141 LDB: ============= START OF LOAD BALANCING ============== 91343.9 LDB: ============== END OF LOAD BALANCING =============== 91343.9 LDB: =============== DONE WITH MIGRATION ================ 91343.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91344.3 LDB: Largest compute 2523 load 0.042530 is 12.9% of average load 0.330924 LDB: Average compute 0.012472 is 3.8% of average load 0.330924 LDB: TIME 91344.3 LOAD: AVG 0.330924 MAX 0.356941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91344.3 LOAD: AVG 0.330924 MAX 0.356941 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91344.3 LOAD: AVG 0.330924 MAX 0.349648 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91344.3 LDB: =============== DONE WITH MIGRATION ================ 91344.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48111500 193.039 -269.574 -57.5308 -269.574 103.484 309.648 -57.5308 309.648 273.194 GPRESSURE: 48111500 367.961 -394.816 -86.3091 -106.247 88.3931 366.643 208.14 277.057 166.192 PRESSAVG: 48111500 -6.33131 -7.70394 -31.8169 -7.70394 -27.8476 -20.6935 -31.8169 -20.6935 17.3641 GPRESSAVG: 48111500 -6.2388 -7.42145 -30.1654 -8.31704 -28.5404 -20.2036 -30.9316 -19.4718 17.1105 TIMING: 48111500 CPU: 91343.7, 0.00974615/step Wall: 91343.7, 0.00974615/step, 5.11267 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48111500 1899.6847 10388.8450 6905.7625 94.6886 -81464.1116 770.6872 0.0000 0.0000 24321.4983 -37082.9453 309.0808 -61404.4436 -36905.7393 310.2210 189.9057 207.5153 350035.1779 -5.6049 -5.8896 PRESSURE: 48112000 -43.0263 -188.58 -160.641 -188.58 85.3029 -241.686 -160.641 -241.686 39.147 GPRESSURE: 48112000 -57.0951 -127.71 -295.56 -278.927 65.0353 -371.356 -162.576 -321.893 114.821 PRESSAVG: 48112000 -12.2571 -4.35602 -10.9191 -4.35602 -4.17378 -1.33289 -10.9191 -1.33289 -4.92768 GPRESSAVG: 48112000 -11.0255 -1.80269 -12.9642 -6.7079 -3.96404 -0.983134 -9.5739 -1.78899 -4.52161 TIMING: 48112000 CPU: 91348.6, 0.0097637/step Wall: 91348.6, 0.0097637/step, 5.12052 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48112000 1916.2477 10511.1125 6875.7397 87.9897 -81170.8592 692.2481 0.0000 0.0000 24265.1007 -36822.4208 308.3641 -61087.5215 -36651.9236 310.7957 27.1412 40.9204 351733.1141 -7.1195 -6.5037 PRESSURE: 48112500 -85.5702 253.888 134.59 253.888 -220.165 148.673 134.59 148.673 -383.805 GPRESSURE: 48112500 -16.8752 199.256 130.341 76.0643 -304.848 182.839 101.321 154.742 -359.219 PRESSAVG: 48112500 -6.88113 40.7051 7.15043 40.7051 8.74474 -21.5714 7.15043 -21.5714 -22.4654 GPRESSAVG: 48112500 -7.49935 40.2631 8.632 41.2831 6.80721 -23.5266 5.75896 -21.6298 -22.8057 TIMING: 48112500 CPU: 91353.4, 0.00974458/step Wall: 91353.4, 0.00974458/step, 5.10914 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48112500 1892.1536 10501.3204 6892.9107 78.7626 -80974.0323 320.9689 0.0000 0.0000 24241.5321 -37046.3839 308.0645 -61287.9160 -36870.2275 310.7484 -229.8470 -226.9811 350495.0695 -6.8673 -7.8326 LDB: ============= START OF LOAD BALANCING ============== 91359.5 LDB: ============== END OF LOAD BALANCING =============== 91359.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91359.5 LDB: ============= START OF LOAD BALANCING ============== 91359.9 LDB: Largest compute 2621 load 0.046308 is 14.1% of average load 0.329335 LDB: Average compute 0.012457 is 3.8% of average load 0.329335 LDB: TIME 91359.9 LOAD: AVG 0.329335 MAX 0.35367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91359.9 LOAD: AVG 0.329335 MAX 0.35367 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91359.9 LOAD: AVG 0.329335 MAX 0.34875 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91359.9 LDB: =============== DONE WITH MIGRATION ================ 91359.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48113000 91.34 -233.697 106.144 -233.697 -445.176 -50.8053 106.144 -50.8053 418.419 GPRESSURE: 48113000 -107.433 -302.091 34.4147 -186.984 -217.661 -49.7282 11.0396 11.6562 383.031 PRESSAVG: 48113000 34.2009 5.56155 -24.3116 5.56155 -50.1985 -5.25489 -24.3116 -5.25489 -16.9897 GPRESSAVG: 48113000 33.4039 4.92892 -24.9342 5.00799 -50.0281 -5.46359 -24.4863 -4.9942 -16.2003 TIMING: 48113000 CPU: 91358.3, 0.00974022/step Wall: 91358.3, 0.00974022/step, 5.1055 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48113000 1880.1706 10471.3717 6882.9698 94.4414 -81417.0504 571.7011 0.0000 0.0000 24282.5967 -37233.7991 308.5864 -61516.3958 -37064.2137 309.7356 21.5277 19.3123 350707.0924 -10.9958 -10.9415 PRESSURE: 48113500 -966.28 -93.1132 217.55 -93.1132 -89.2877 -184.778 217.55 -184.778 45.4558 GPRESSURE: 48113500 -903.777 -147.098 66.37 92.8735 23.3 -248.183 212.467 -0.437609 -17.4562 PRESSAVG: 48113500 -3.46144 18.1654 -17.6319 18.1654 -2.86994 16.0319 -17.6319 16.0319 4.87984 GPRESSAVG: 48113500 -3.50391 18.2794 -18.9619 17.747 -1.39826 14.6463 -17.0644 15.935 4.71719 TIMING: 48113500 CPU: 91363.2, 0.00971455/step Wall: 91363.2, 0.00971455/step, 5.09069 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48113500 1895.1893 10548.5738 6866.2880 89.0599 -81650.9868 507.0934 0.0000 0.0000 24456.0760 -37288.7064 310.7910 -61744.7825 -37110.1981 309.1298 -336.7041 -299.3111 348941.5277 -0.4838 -0.0617 PRESSURE: 48114000 701.658 -38.1715 358.231 -38.1715 -211.317 163.495 358.231 163.495 271.364 GPRESSURE: 48114000 662.712 -30.371 392.76 -42.1204 -247.99 346.664 197.619 71.8987 304.662 PRESSAVG: 48114000 13.8407 21.5266 -5.09715 21.5266 -37.6596 43.2949 -5.09715 43.2949 -22.4594 GPRESSAVG: 48114000 12.7662 21.0933 -5.09593 22.4927 -35.7637 44.3995 -4.78976 42.1121 -22.5348 TIMING: 48114000 CPU: 91368.1, 0.00978908/step Wall: 91368.1, 0.00978908/step, 5.12839 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48114000 1867.4735 10267.3126 6815.4652 90.8687 -81548.7937 605.0918 0.0000 0.0000 24303.2859 -37599.2960 308.8493 -61902.5819 -37420.8587 308.3367 253.9018 239.7946 349087.5651 -15.4261 -15.1774 PRESSURE: 48114500 109.81 67.3184 -292.128 67.3184 -180.317 -287.65 -292.128 -287.65 2.99318 GPRESSURE: 48114500 208.939 62.0252 -312.78 170.892 -223.255 -162.095 -463.552 -207.827 6.04232 PRESSAVG: 48114500 28.3766 83.8668 -88.2724 83.8668 22.7394 -60.6405 -88.2724 -60.6405 10.9377 GPRESSAVG: 48114500 28.3977 83.7835 -88.3079 84.0572 22.8154 -60.4779 -87.5835 -61.9622 10.8721 TIMING: 48114500 CPU: 91372.9, 0.00976531/step Wall: 91372.9, 0.00976531/step, 5.11458 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48114500 1867.0539 10413.1597 6897.9502 88.3756 -81215.0678 411.3879 0.0000 0.0000 24480.5405 -37056.6000 311.1019 -61537.1405 -36883.9082 308.9653 -22.5046 -2.7579 350277.5855 20.6846 20.6951 LDB: ============= START OF LOAD BALANCING ============== 91375.1 LDB: ============== END OF LOAD BALANCING =============== 91375.1 LDB: =============== DONE WITH MIGRATION ================ 91375.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91375.5 LDB: Largest compute 2548 load 0.043081 is 13.0% of average load 0.330619 LDB: Average compute 0.012495 is 3.8% of average load 0.330619 LDB: TIME 91375.5 LOAD: AVG 0.330619 MAX 0.365714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91375.5 LOAD: AVG 0.330619 MAX 0.365714 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91375.5 LOAD: AVG 0.330619 MAX 0.348693 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91375.5 LDB: =============== DONE WITH MIGRATION ================ 91375.5 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 24.3913 50.4156 -261.791 50.4156 -30.842 52.3163 -261.791 52.3163 -221.676 GPRESSURE: 48115000 60.3851 -75.5477 -346.363 -48.5075 -91.1094 -98.9889 -121.911 -77.4218 -127.292 PRESSAVG: 48115000 53.3316 26.4305 -4.80782 26.4305 -9.71629 -47.7441 -4.80782 -47.7441 -1.8738 GPRESSAVG: 48115000 54.8564 27.7827 -4.0923 25.0694 -10.7147 -46.6559 -6.51886 -46.4554 -0.499788 TIMING: 48115000 CPU: 91377.8, 0.00977887/step Wall: 91377.8, 0.00977887/step, 5.12032 hours remaining, 3952.136719 MB of memory 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 1879.6296 10381.7224 6897.1423 88.2759 -81362.8959 607.7908 0.0000 0.0000 24377.6661 -37130.6688 309.7946 -61508.3348 -36947.8017 309.6966 -76.0422 -52.6720 351409.8693 13.9138 14.5473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48115000 PRESSURE: 48115500 104.466 -15.5619 -246.733 -15.5619 -37.91 37.5306 -246.733 37.5306 -72.086 GPRESSURE: 48115500 61.9495 1.99664 -312.617 -80.1194 -46.8085 -79.4602 -45.0081 13.0884 32.8251 PRESSAVG: 48115500 83.6263 -12.8804 -18.2531 -12.8804 -94.9803 -14.4414 -18.2531 -14.4414 -10.1402 GPRESSAVG: 48115500 82.2963 -14.3595 -20.8464 -13.324 -92.3703 -13.052 -16.6941 -15.1028 -7.90319 TIMING: 48115500 CPU: 91382.6, 0.00964771/step Wall: 91382.6, 0.00964771/step, 5.05031 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48115500 1939.8735 10430.1510 6882.1494 96.1236 -81439.7302 744.3309 0.0000 0.0000 24494.1893 -36852.9125 311.2753 -61347.1018 -36675.3483 310.0802 -1.8432 15.9887 349809.1519 -7.1647 -5.9924 PRESSURE: 48116000 577.081 -29.5772 162.963 -29.5772 -428.077 418.53 162.963 418.53 750.672 GPRESSURE: 48116000 551.74 96.3047 245.024 -52.735 -242.114 404 267.158 351.063 646.327 PRESSAVG: 48116000 45.1794 69.2674 -37.1547 69.2674 -1.56402 57.248 -37.1547 57.248 7.11936 GPRESSAVG: 48116000 46.1556 68.9049 -37.677 68.3705 -1.88991 55.1964 -35.8798 59.714 5.83318 TIMING: 48116000 CPU: 91387.5, 0.00965482/step Wall: 91387.5, 0.00965482/step, 5.05269 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48116000 1867.2799 10414.3570 6890.0164 88.6360 -81631.1955 906.5277 0.0000 0.0000 24461.0900 -37003.2886 310.8547 -61464.3786 -36817.7256 310.9434 299.8921 318.6508 350335.6575 16.9116 16.6996 LDB: ============= START OF LOAD BALANCING ============== 91390.6 LDB: ============== END OF LOAD BALANCING =============== 91390.6 LDB: =============== DONE WITH MIGRATION ================ 91390.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91391 LDB: Largest compute 2527 load 0.042990 is 13.1% of average load 0.329163 LDB: Average compute 0.012420 is 3.8% of average load 0.329163 LDB: TIME 91391 LOAD: AVG 0.329163 MAX 0.361698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91391 LOAD: AVG 0.329163 MAX 0.361698 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91391 LOAD: AVG 0.329163 MAX 0.348013 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91391 LDB: =============== DONE WITH MIGRATION ================ 91391 Info: useSync: 1 useProxySync: 0 PRESSURE: 48116500 -517.659 333.334 88.2419 333.334 -452.817 87.5237 88.2419 87.5237 -262.284 GPRESSURE: 48116500 -412.3 223.138 30.6925 194.956 -431.773 84.681 140.378 26.2008 -306.131 PRESSAVG: 48116500 83.2536 0.549254 -4.19138 0.549254 -49.8603 43.8423 -4.19138 43.8423 3.11528 GPRESSAVG: 48116500 82.4184 -0.386604 -3.73676 1.64116 -50.3067 43.9264 -2.88657 44.3709 3.11226 TIMING: 48116500 CPU: 91392.3, 0.00972396/step Wall: 91392.3, 0.00972396/step, 5.08752 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48116500 1976.4725 10404.5840 6952.9817 78.3625 -81477.4569 667.5883 0.0000 0.0000 24459.8361 -36937.6318 310.8388 -61397.4679 -36762.9487 310.1477 -410.9197 -383.4011 350472.9823 12.1695 11.7413 PRESSURE: 48117000 59.0451 -282.028 190.154 -282.028 -111.765 217.805 190.154 217.805 671.378 GPRESSURE: 48117000 246.952 -180.126 123.094 -257.756 -269.495 127.103 -9.94676 218.151 710.7 PRESSAVG: 48117000 28.6606 -9.96939 -38.0579 -9.96939 -14.3417 15.1336 -38.0579 15.1336 12.7425 GPRESSAVG: 48117000 29.3536 -10.221 -37.6465 -10.5716 -14.0605 15.493 -39.3212 17.4442 14.0007 TIMING: 48117000 CPU: 91397.1, 0.00960799/step Wall: 91397.1, 0.00960799/step, 5.02551 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48117000 1903.6304 10521.1659 6886.3742 92.0999 -81707.4416 688.4723 0.0000 0.0000 24446.4744 -37169.2245 310.6690 -61615.6989 -37000.1174 310.0598 206.2196 229.3853 349648.6185 9.0205 9.7646 PRESSURE: 48117500 73.773 342.147 -112.103 342.147 248.211 -293.093 -112.103 -293.093 -189.537 GPRESSURE: 48117500 158.995 313.841 75.9455 137.024 227.171 -271.671 -44.058 -226.589 -162.124 PRESSAVG: 48117500 67.2373 44.9674 -25.1142 44.9674 -14.8471 6.55638 -25.1142 6.55638 -9.86638 GPRESSAVG: 48117500 67.2803 43.9165 -24.5096 44.3504 -15.2094 6.37412 -24.8659 7.37645 -9.65245 TIMING: 48117500 CPU: 91402, 0.00965672/step Wall: 91402, 0.00965672/step, 5.04966 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48117500 1941.4683 10523.2103 6895.2100 91.5604 -81214.3612 404.9224 0.0000 0.0000 24265.0800 -37092.9098 308.3638 -61357.9898 -36919.7330 309.0621 44.1488 74.6806 350057.7532 14.1746 14.1395 LDB: ============= START OF LOAD BALANCING ============== 91406.1 LDB: ============== END OF LOAD BALANCING =============== 91406.1 LDB: =============== DONE WITH MIGRATION ================ 91406.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91406.5 LDB: Largest compute 2514 load 0.043577 is 13.2% of average load 0.330126 LDB: Average compute 0.012459 is 3.8% of average load 0.330126 LDB: TIME 91406.5 LOAD: AVG 0.330126 MAX 0.353486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91406.5 LOAD: AVG 0.330126 MAX 0.353486 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91406.5 LOAD: AVG 0.330126 MAX 0.348868 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91406.5 LDB: =============== DONE WITH MIGRATION ================ 91406.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48118000 -570.486 317.225 181.851 317.225 -290.795 48.0163 181.851 48.0163 597.842 GPRESSURE: 48118000 -433.235 176.195 62.5798 322.859 -304.247 59.7076 94.3591 -37.2977 524.251 PRESSAVG: 48118000 -34.327 10.7822 -85.0667 10.7822 59.8947 -24.1044 -85.0667 -24.1044 3.85157 GPRESSAVG: 48118000 -35.7929 10.3203 -84.3863 12.0373 60.2636 -24.1672 -84.4212 -24.5409 4.14408 TIMING: 48118000 CPU: 91406.9, 0.00977706/step Wall: 91406.9, 0.00977706/step, 5.11123 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48118000 1866.6326 10484.3019 6892.4780 82.0242 -80979.3469 395.1814 0.0000 0.0000 24151.6673 -37107.0615 306.9225 -61258.7288 -36933.4472 310.1653 -87.8131 -71.0771 352111.7345 9.8064 9.5383 PRESSURE: 48118500 -127.449 -103.957 111.166 -103.957 4.89384 -1.4563 111.166 -1.4563 0.259999 GPRESSURE: 48118500 -239.409 -277.58 164.891 63.8573 30.3598 -107.285 97.9828 -32.3927 77.2717 PRESSAVG: 48118500 26.1066 10.2135 -18.356 10.2135 -46.9639 61.7963 -18.356 61.7963 4.5768 GPRESSAVG: 48118500 24.735 10.5358 -18.1764 9.69791 -47.5814 61.9341 -19.1507 64.786 4.35518 TIMING: 48118500 CPU: 91411.7, 0.009642/step Wall: 91411.7, 0.009642/step, 5.03928 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48118500 1914.5284 10463.4683 6874.2461 93.4940 -81451.6098 661.6620 0.0000 0.0000 24342.6473 -37101.5638 309.3495 -61444.2111 -36924.0813 309.9605 -40.7652 -43.9259 349764.6815 -5.4268 -6.1637 PRESSURE: 48119000 2.07079 56.3947 -68.0854 56.3947 -637.883 -70.1516 -68.0854 -70.1516 -402.713 GPRESSURE: 48119000 -18.9128 134.721 -231.31 -4.06297 -601.024 -50.7522 39.0374 114.963 -403.926 PRESSAVG: 48119000 50.5358 15.1754 12.03 15.1754 -7.16475 -46.6992 12.03 -46.6992 9.22558 GPRESSAVG: 48119000 51.2338 15.3044 10.5376 14.1874 -7.29739 -47.0141 12.1531 -48.2773 9.81792 TIMING: 48119000 CPU: 91416.5, 0.00969648/step Wall: 91416.5, 0.00969648/step, 5.06641 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48119000 1932.6222 10395.7414 6941.7629 95.8883 -81239.1541 491.8153 0.0000 0.0000 24290.3779 -37090.9461 308.6853 -61381.3241 -36911.9676 310.2375 -346.1748 -341.2873 350755.5233 17.5322 17.9181 LDB: ============= START OF LOAD BALANCING ============== 91421.6 LDB: ============== END OF LOAD BALANCING =============== 91421.6 LDB: =============== DONE WITH MIGRATION ================ 91421.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91422 LDB: Largest compute 2514 load 0.043952 is 13.3% of average load 0.330347 LDB: Average compute 0.012458 is 3.8% of average load 0.330347 LDB: TIME 91422 LOAD: AVG 0.330347 MAX 0.357015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91422 LOAD: AVG 0.330347 MAX 0.357015 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91422 LOAD: AVG 0.330347 MAX 0.349405 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91422 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91422 PRESSURE: 48119500 -902.628 32.7671 -228.538 32.7671 -10.1077 247.37 -228.538 247.37 237.337 GPRESSURE: 48119500 -726.994 -153.064 -88.5523 -26.0027 29.7218 101.881 -279.826 84.6268 129.898 PRESSAVG: 48119500 30.1635 40.3822 -73.9963 40.3822 -41.1875 26.818 -73.9963 26.818 8.48606 GPRESSAVG: 48119500 29.4447 40.3023 -75.1214 41.8614 -40.0089 25.6531 -74.3146 26.8601 9.08247 TIMING: 48119500 CPU: 91421.4, 0.00974081/step Wall: 91421.4, 0.00974081/step, 5.08822 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48119500 1874.6730 10473.2608 6896.6222 80.1801 -81266.4783 423.0308 0.0000 0.0000 24550.3229 -36968.3887 311.9887 -61518.7116 -36788.0544 310.5547 -225.1331 -189.1245 350897.5701 -0.8460 -0.4939 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 37.2295 117.165 -85.3975 117.165 124.166 -535.713 -85.3975 -535.713 276.739 GPRESSURE: 48120000 237.611 120.242 -2.76302 231.946 3.84938 -542.991 -265.118 -499.642 205.937 PRESSAVG: 48120000 -15.4997 36.8752 -48.2549 36.8752 20.6874 0.467929 -48.2549 0.467928 8.89308 GPRESSAVG: 48120000 -15.0821 36.2139 -47.5816 37.9833 21.6233 0.968542 -49.5419 -1.44345 9.13745 TIMING: 48120000 CPU: 91426.2, 0.0096137/step Wall: 91426.2, 0.0096137/step, 5.02049 hours remaining, 3952.136719 MB of memory 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 1856.6670 10369.1161 6905.4604 82.6831 -81474.6952 588.5903 0.0000 0.0000 24609.4359 -37062.7425 312.7399 -61672.1784 -36885.0036 310.8380 146.0451 149.1324 349654.3038 4.6936 5.2262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48120000 PRESSURE: 48120500 -340.176 141.517 208.543 141.517 -77.3276 70.5069 208.543 70.5069 281.354 GPRESSURE: 48120500 -161.932 210.334 176.743 174.832 -76.4367 -5.58854 9.05196 -33.0076 215.17 PRESSAVG: 48120500 11.3141 50.4272 -43.4467 50.4272 27.3076 -11.3019 -43.4467 -11.3019 30.4334 GPRESSAVG: 48120500 10.5581 50.9582 -42.7882 48.9613 29.8265 -10.2687 -44.4731 -9.62095 32.4363 TIMING: 48120500 CPU: 91431.1, 0.00975119/step Wall: 91431.1, 0.00975119/step, 5.09093 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48120500 1917.8946 10317.6700 6855.4228 93.6337 -81371.6043 509.6690 0.0000 0.0000 24552.3009 -37125.0132 312.0138 -61677.3141 -36949.4638 309.7565 -45.3831 -7.7330 349258.5122 23.0184 24.2736 LDB: ============= START OF LOAD BALANCING ============== 91437.2 LDB: ============== END OF LOAD BALANCING =============== 91437.2 LDB: =============== DONE WITH MIGRATION ================ 91437.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91437.5 LDB: Largest compute 140 load 0.043185 is 13.0% of average load 0.331030 LDB: Average compute 0.012494 is 3.8% of average load 0.331030 LDB: TIME 91437.6 LOAD: AVG 0.33103 MAX 0.352395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91437.6 LOAD: AVG 0.33103 MAX 0.352395 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91437.6 LOAD: AVG 0.33103 MAX 0.350176 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91437.6 LDB: =============== DONE WITH MIGRATION ================ 91437.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48121000 -105.197 376.344 210.126 376.344 0.00457589 288.576 210.126 288.576 77.3887 GPRESSURE: 48121000 -211.002 214.143 166.436 337.186 197.428 282.029 378.271 198.683 117.232 PRESSAVG: 48121000 18.5069 29.5455 25.7439 29.5455 6.16607 -13.1928 25.7439 -13.1928 5.68665 GPRESSAVG: 48121000 18.0666 29.69 26.2337 29.8874 6.47197 -14.9637 28.7651 -15.0953 5.94761 TIMING: 48121000 CPU: 91436, 0.00974311/step Wall: 91436, 0.00974311/step, 5.08536 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48121000 1936.2823 10449.6393 6858.5700 80.5064 -81653.7398 794.8711 0.0000 0.0000 24350.2803 -37183.5904 309.4465 -61533.8707 -37008.6423 309.8394 -9.2679 34.5526 348942.7660 10.1199 10.1621 PRESSURE: 48121500 -1.46141 115.94 215.874 115.94 -390.279 6.48318 215.874 6.48318 -170.492 GPRESSURE: 48121500 -37.8244 117.55 214.304 94.7166 -314.717 -54.0449 262.419 -64.007 -92.5117 PRESSAVG: 48121500 14.1407 15.5055 0.875453 15.5055 -24.1785 -10.2065 0.875453 -10.2065 -10.0186 GPRESSAVG: 48121500 15.7023 14.6045 -0.482802 16.276 -24.1459 -12.0317 -0.726136 -7.70971 -10.6051 TIMING: 48121500 CPU: 91440.8, 0.00969692/step Wall: 91440.8, 0.00969692/step, 5.05991 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48121500 1903.4455 10473.0056 6894.9125 88.6739 -81387.9208 536.9629 0.0000 0.0000 24147.7607 -37343.1596 306.8729 -61490.9204 -37168.8016 309.1837 -187.4107 -148.3510 349256.2746 -6.6855 -6.3496 PRESSURE: 48122000 -61.2513 130.129 -229.533 130.129 -101.693 91.5028 -229.533 91.5028 -58.6834 GPRESSURE: 48122000 10.08 69.3045 -76.3477 106.568 -102.755 96.5211 -295.623 -6.03632 -50.7405 PRESSAVG: 48122000 20.3437 8.07758 -27.4801 8.07758 -17.8201 43.6163 -27.4801 43.6163 5.05854 GPRESSAVG: 48122000 19.5052 7.60353 -27.9147 7.93487 -18.3477 44.4589 -26.5738 42.8925 3.92712 TIMING: 48122000 CPU: 91445.7, 0.00973163/step Wall: 91445.7, 0.00973163/step, 5.07666 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48122000 1897.4337 10404.1082 6910.9101 79.9994 -81507.9910 786.9818 0.0000 0.0000 24390.5913 -37037.9664 309.9588 -61428.5577 -36868.0053 309.4171 -73.8760 -47.8052 350497.2959 2.5274 1.6949 PRESSURE: 48122500 -252.779 158.284 -21.6569 158.284 -346.571 409.658 -21.6569 409.658 -45.2163 GPRESSURE: 48122500 -205.522 93.2119 142.32 176.593 -356.693 346.763 -145.144 467.831 -60.7912 PRESSAVG: 48122500 60.58 6.59455 54.7463 6.59455 -81.7992 14.084 54.7463 14.084 0.666841 GPRESSAVG: 48122500 58.6925 6.30089 55.1711 6.73173 -81.9256 17.0883 54.2793 12.4563 -1.31671 TIMING: 48122500 CPU: 91450.6, 0.00977524/step Wall: 91450.6, 0.00977524/step, 5.09806 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48122500 1850.7967 10323.0176 6900.3157 104.0186 -80970.7597 320.1832 0.0000 0.0000 24397.0123 -37075.4157 310.0404 -61472.4280 -36904.6991 309.6470 -214.8553 -207.6690 350866.0879 -6.8508 -8.1833 LDB: ============= START OF LOAD BALANCING ============== 91452.7 LDB: ============== END OF LOAD BALANCING =============== 91452.7 LDB: =============== DONE WITH MIGRATION ================ 91452.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91453.1 LDB: Largest compute 2612 load 0.043730 is 13.2% of average load 0.330531 LDB: Average compute 0.012502 is 3.8% of average load 0.330531 LDB: TIME 91453.1 LOAD: AVG 0.330531 MAX 0.353035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91453.1 LOAD: AVG 0.330531 MAX 0.353035 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91453.1 LOAD: AVG 0.330531 MAX 0.349354 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91453.1 LDB: =============== DONE WITH MIGRATION ================ 91453.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48123000 -3.86468 -159.301 43.0137 -159.301 333.307 284.398 43.0137 284.398 -89.9288 GPRESSURE: 48123000 40.2653 -181.821 83.0261 -12.9519 417.583 469.022 129.161 181.293 -145.26 PRESSAVG: 48123000 17.5155 18.6721 17.8558 18.6721 -92.343 8.37691 17.8558 8.37691 4.05627 GPRESSAVG: 48123000 16.4211 19.2632 16.5591 17.6075 -92.7131 6.24186 17.9661 7.91345 4.02115 TIMING: 48123000 CPU: 91455.4, 0.00978768/step Wall: 91455.4, 0.00978768/step, 5.10319 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48123000 1903.0261 10436.1009 6886.1453 79.2544 -81171.5217 513.9377 0.0000 0.0000 24555.6873 -36797.3698 312.0569 -61353.0571 -36615.2786 310.3053 79.8379 104.1961 349744.1965 -23.5904 -24.0903 PRESSURE: 48123500 493.14 146.935 249.298 146.935 243.745 60.5853 249.298 60.5853 231.934 GPRESSURE: 48123500 528.246 194.059 414.591 146.998 251 -15.9176 261.539 13.7662 206.162 PRESSAVG: 48123500 96.615 33.7068 7.07498 33.7068 -51.2982 -15.4636 7.07498 -15.4636 -22.7853 GPRESSAVG: 48123500 96.5567 35.1475 7.16977 34.7794 -51.8244 -15.5057 6.28183 -15.3421 -22.8729 TIMING: 48123500 CPU: 91460.3, 0.00974531/step Wall: 91460.3, 0.00974531/step, 5.07974 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48123500 1935.4178 10502.0506 6861.1745 90.3530 -81175.8255 492.3920 0.0000 0.0000 24707.2972 -36587.1405 313.9835 -61294.4377 -36399.1848 311.8333 322.9395 328.4692 350697.6587 7.5105 7.2865 PRESSURE: 48124000 -239.737 -186.865 73.9257 -186.865 -368.034 -69.0787 73.9257 -69.0787 -6.8822 GPRESSURE: 48124000 -25.1084 -188.682 45.1962 -213.067 -491.103 -21.6019 83.9187 21.8999 -4.3938 PRESSAVG: 48124000 122.158 44.8673 16.7989 44.8673 -59.7715 2.15566 16.7989 2.15566 3.95562 GPRESSAVG: 48124000 122.421 41.9135 16.0984 43.6433 -60.2139 1.56367 17.9326 2.88488 6.42687 TIMING: 48124000 CPU: 91465.2, 0.00978556/step Wall: 91465.2, 0.00978556/step, 5.09937 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48124000 1886.3081 10432.8566 6852.0395 83.3905 -81047.4452 496.1393 0.0000 0.0000 24435.6822 -36861.0290 310.5318 -61296.7112 -36685.8234 311.8265 -204.8844 -173.5351 352863.7104 22.1140 22.8780 LDB: ============= START OF LOAD BALANCING ============== 91468.4 LDB: ============== END OF LOAD BALANCING =============== 91468.4 LDB: =============== DONE WITH MIGRATION ================ 91468.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91468.8 LDB: Largest compute 2527 load 0.044172 is 13.4% of average load 0.330869 LDB: Average compute 0.012481 is 3.8% of average load 0.330869 LDB: TIME 91468.8 LOAD: AVG 0.330869 MAX 0.353478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91468.8 LOAD: AVG 0.330869 MAX 0.353478 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91468.8 LOAD: AVG 0.330869 MAX 0.350474 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91468.8 LDB: =============== DONE WITH MIGRATION ================ 91468.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48124500 -402.734 -78.5107 -73.8663 -78.5107 -753.962 137.279 -73.8663 137.279 -331.16 GPRESSURE: 48124500 -273.294 -38.5501 -68.1151 -76.8153 -764.016 217.348 -122.656 83.5094 -403.84 PRESSAVG: 48124500 3.79708 -31.5967 31.1631 -31.5967 -26.3969 -44.7706 31.1631 -44.7706 6.88199 GPRESSAVG: 48124500 4.43611 -31.6579 33.3491 -31.8326 -24.891 -45.1986 30.2313 -44.0166 8.47561 TIMING: 48124500 CPU: 91470.1, 0.00978336/step Wall: 91470.1, 0.00978336/step, 5.09686 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48124500 1943.5390 10457.3201 6877.2560 98.0670 -81040.0911 423.2495 0.0000 0.0000 24316.1090 -36924.5505 309.0123 -61240.6595 -36755.0153 310.7731 -495.9518 -480.3832 349901.9464 -5.2393 -3.9931 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 312.201 -105.264 -163.573 -105.264 -254.888 201.411 -163.573 201.411 800.621 GPRESSURE: 48125000 308.507 -121.682 -262.821 -124.322 -80.7849 258.515 -48.8552 207.491 691.843 PRESSAVG: 48125000 9.25375 30.2384 -26.0622 30.2384 -8.03925 -41.0831 -26.0622 -41.0831 -2.73101 GPRESSAVG: 48125000 9.17063 29.8322 -27.5727 30.6554 -8.03886 -40.7761 -25.2443 -40.8768 -2.44541 TIMING: 48125000 CPU: 91475, 0.00974033/step Wall: 91475, 0.00974033/step, 5.07309 hours remaining, 3952.136719 MB of memory 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 1903.5744 10468.0112 6855.5505 87.9913 -81403.1289 614.7116 0.0000 0.0000 24368.6646 -37104.6252 309.6802 -61473.2898 -36935.6691 310.3956 285.9779 306.5217 348425.4440 -0.5055 -0.4379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48125000 PRESSURE: 48125500 231.534 -113.566 -506.983 -113.566 56.0079 -125.837 -506.983 -125.837 -55.0363 GPRESSURE: 48125500 300.197 -31.5704 -622.284 -191.677 35.0105 -6.9441 -271.942 -186.63 -7.18648 PRESSAVG: 48125500 98.1014 23.0787 19.864 23.0787 -55.6267 43.2602 19.864 43.2602 -28.0292 GPRESSAVG: 48125500 97.4789 21.9075 22.363 21.6021 -54.0486 43.5754 20.8872 43.2498 -28.1519 TIMING: 48125500 CPU: 91479.8, 0.00970255/step Wall: 91479.8, 0.00970255/step, 5.05207 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48125500 1944.8929 10460.3771 6872.0848 91.7578 -81530.3524 645.0383 0.0000 0.0000 24450.9406 -37065.2610 310.7257 -61516.2016 -36877.4761 309.9868 77.5018 109.3402 348359.4744 4.8152 5.0928 LDB: ============= START OF LOAD BALANCING ============== 91484 LDB: ============== END OF LOAD BALANCING =============== 91484 LDB: =============== DONE WITH MIGRATION ================ 91484 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91484.4 LDB: Largest compute 2547 load 0.043180 is 13.0% of average load 0.331830 LDB: Average compute 0.012513 is 3.8% of average load 0.331830 LDB: TIME 91484.4 LOAD: AVG 0.33183 MAX 0.35141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91484.4 LOAD: AVG 0.33183 MAX 0.35141 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91484.4 LOAD: AVG 0.33183 MAX 0.35141 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91484.4 LDB: =============== DONE WITH MIGRATION ================ 91484.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48126000 -56.4284 139.68 369.09 139.68 -375.19 -38.0418 369.09 -38.0418 -80.8452 GPRESSURE: 48126000 -123.321 121.735 483.999 135.306 -332.635 10.1462 262.379 66.5067 -105.294 PRESSAVG: 48126000 11.972 26.289 -86.2783 26.289 6.10085 -26.4466 -86.2783 -26.4466 18.5869 GPRESSAVG: 48126000 11.9977 25.6407 -86.8787 24.273 4.79168 -26.6178 -87.0906 -26.1907 19.9324 TIMING: 48126000 CPU: 91484.7, 0.00974783/step Wall: 91484.7, 0.00974783/step, 5.07429 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48126000 1877.6822 10487.4958 6875.5813 88.0449 -81388.4013 502.0183 0.0000 0.0000 24563.3417 -36994.2372 312.1541 -61557.5788 -36808.8771 310.6961 -170.8211 -187.0835 350160.3667 12.2199 12.2406 PRESSURE: 48126500 -7.88299 136.398 -118.648 136.398 103.365 32.1932 -118.648 32.1932 -135.889 GPRESSURE: 48126500 -5.50643 -41.1178 -63.3349 -4.69768 114.785 18.2509 -104.642 5.68247 -166.213 PRESSAVG: 48126500 101.982 4.98939 -49.1109 4.98939 -71.6302 -15.9013 -49.1109 -15.9013 21.0436 GPRESSAVG: 48126500 103.101 4.08569 -48.5514 7.46548 -72.1036 -16.6326 -45.6096 -16.3956 20.0346 TIMING: 48126500 CPU: 91489.6, 0.00972966/step Wall: 91489.6, 0.00972966/step, 5.06348 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48126500 1939.2280 10494.4376 6876.6921 97.8908 -81202.0180 491.4831 0.0000 0.0000 24331.4864 -36970.8000 309.2077 -61302.2864 -36797.9405 310.1726 -13.4688 -18.9780 350702.3202 17.1320 17.0106 PRESSURE: 48127000 -399.068 244.278 -206.971 244.278 106.816 53.2471 -206.971 53.2471 -403.04 GPRESSURE: 48127000 -197.873 281.631 -132.368 140.443 71.9827 103.641 -322.336 26.9272 -469.157 PRESSAVG: 48127000 56.876 3.73408 20.1297 3.73408 -51.9505 -10.0978 20.1297 -10.0978 32.1664 GPRESSAVG: 48127000 57.2998 5.05489 19.8227 2.70964 -52.1263 -9.5344 20.2484 -8.50576 33.1907 TIMING: 48127000 CPU: 91494.4, 0.00961944/step Wall: 91494.4, 0.00961944/step, 5.00478 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48127000 1908.6194 10378.3132 6896.3150 86.7119 -81041.8425 552.6524 0.0000 0.0000 24237.3360 -36981.8945 308.0112 -61219.2305 -36811.5115 310.8331 -231.7638 -198.3491 350854.5397 12.3640 12.7880 LDB: ============= START OF LOAD BALANCING ============== 91499.5 LDB: ============== END OF LOAD BALANCING =============== 91499.5 LDB: =============== DONE WITH MIGRATION ================ 91499.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91499.9 LDB: Largest compute 2464 load 0.044974 is 13.6% of average load 0.330792 LDB: Average compute 0.012437 is 3.8% of average load 0.330792 LDB: TIME 91499.9 LOAD: AVG 0.330792 MAX 0.35465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91499.9 LOAD: AVG 0.330792 MAX 0.35465 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91499.9 LOAD: AVG 0.330792 MAX 0.350463 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91499.9 LDB: =============== DONE WITH MIGRATION ================ 91499.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48127500 -286.951 -268.556 85.6962 -268.556 -409.819 -51.1554 85.6962 -51.1554 -125.071 GPRESSURE: 48127500 -246.283 -393.284 89.445 -153.122 -362.956 -145.179 121.223 25.2256 -143.931 PRESSAVG: 48127500 2.28808 -15.659 -14.9195 -15.659 -34.9122 -33.0855 -14.9195 -33.0855 -49.9172 GPRESSAVG: 48127500 2.11139 -15.4806 -14.8609 -14.583 -34.4956 -34.1093 -15.5382 -33.6771 -48.9176 TIMING: 48127500 CPU: 91499.3, 0.00981341/step Wall: 91499.3, 0.00981341/step, 5.10434 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48127500 1929.5615 10385.8124 6857.2139 99.8205 -81584.7670 741.2752 0.0000 0.0000 24313.6493 -37257.4343 308.9810 -61571.0835 -37090.7855 309.4924 -273.9469 -251.0564 350157.5101 -27.5138 -27.1006 PRESSURE: 48128000 -545.637 14.899 -164.204 14.899 -248.07 -142.444 -164.204 -142.444 -172.921 GPRESSURE: 48128000 -484.062 4.10283 -228.173 -81.0221 -353.92 -117.602 -114.315 -56.8232 -31.8436 PRESSAVG: 48128000 -11.1843 20.818 29.3314 20.818 6.48501 31.6689 29.3314 31.6689 -1.57245 GPRESSAVG: 48128000 -9.63164 20.2181 31.0589 22.7138 6.64624 33.1892 29.4928 30.9195 -2.54404 TIMING: 48128000 CPU: 91504.2, 0.009762/step Wall: 91504.2, 0.009762/step, 5.07624 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48128000 1890.9242 10375.0046 6888.8072 101.1013 -81205.4346 450.5188 0.0000 0.0000 24458.6328 -37040.4458 310.8235 -61499.0785 -36861.2794 308.8356 -322.2094 -289.9417 350288.9679 -2.0906 -1.8431 PRESSURE: 48128500 -378.866 -59.4913 309.332 -59.4913 -519.146 -134.497 309.332 -134.497 220.248 GPRESSURE: 48128500 -474.261 -125.144 303.093 -185.293 -424.297 -101.881 360.062 -376.283 291.707 PRESSAVG: 48128500 12.4088 11.0095 -41.6415 11.0095 0.963331 14.2207 -41.6415 14.2207 2.41699 GPRESSAVG: 48128500 12.8732 10.9991 -41.7871 8.29309 -0.0601766 14.5418 -42.8329 13.6166 2.29695 TIMING: 48128500 CPU: 91509.1, 0.00981733/step Wall: 91509.1, 0.00981733/step, 5.10365 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48128500 1897.6216 10264.7669 6898.4599 86.9703 -81598.2582 710.9538 0.0000 0.0000 24311.1588 -37428.3270 308.9494 -61739.4858 -37256.5409 309.3831 -225.9212 -202.2835 349815.5777 5.2630 5.0367 LDB: ============= START OF LOAD BALANCING ============== 91515.2 LDB: ============== END OF LOAD BALANCING =============== 91515.2 LDB: =============== DONE WITH MIGRATION ================ 91515.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91515.6 LDB: Largest compute 2514 load 0.043347 is 13.1% of average load 0.331228 LDB: Average compute 0.012487 is 3.8% of average load 0.331228 LDB: TIME 91515.6 LOAD: AVG 0.331228 MAX 0.352872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91515.6 LOAD: AVG 0.331228 MAX 0.352872 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91515.6 LOAD: AVG 0.331228 MAX 0.350717 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91515.6 LDB: =============== DONE WITH MIGRATION ================ 91515.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48129000 82.7582 -42.6239 198.572 -42.6239 -427.291 -14.2259 198.572 -14.2259 199.207 GPRESSURE: 48129000 39.3238 -99.9019 109.974 145.898 -457.641 -192.974 154.673 56.1906 303.51 PRESSAVG: 48129000 43.4498 28.5752 31.0526 28.5752 -74.0866 4.55098 31.0526 4.55098 10.5772 GPRESSAVG: 48129000 43.954 27.0227 30.8023 31.1543 -75.8515 4.27757 29.5084 4.55759 12.0039 TIMING: 48129000 CPU: 91514, 0.00981507/step Wall: 91514, 0.00981507/step, 5.10111 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48129000 1926.8217 10434.9180 6882.5320 77.4283 -81645.5480 756.6616 0.0000 0.0000 24186.1437 -37381.0426 307.3607 -61567.1863 -37212.6967 308.9798 -48.4419 -38.2690 349574.1284 -6.6865 -6.6312 PRESSURE: 48129500 67.3101 80.4028 57.7383 80.4028 161.567 -126.428 57.7383 -126.428 -406.688 GPRESSURE: 48129500 137.949 167.636 -34.8234 59.3201 134.113 -144.291 138.62 77.864 -370.028 PRESSAVG: 48129500 33.9747 44.3269 -2.01511 44.3269 -15.1229 40.5009 -2.01511 40.5009 1.26238 GPRESSAVG: 48129500 34.0284 45.0896 -5.19879 40.5814 -15.7587 42.2653 -2.3563 40.2556 0.162773 TIMING: 48129500 CPU: 91518.9, 0.00977617/step Wall: 91518.9, 0.00977617/step, 5.07953 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48129500 1898.3988 10343.5138 6769.0255 78.0098 -81427.3735 682.9704 0.0000 0.0000 24276.6534 -37378.8017 308.5109 -61655.4551 -37196.6006 308.0404 -59.2703 -32.6553 350227.3327 6.7047 6.1442 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 -605.265 -97.0669 -512.069 -97.0669 6.53872 25.4264 -512.069 25.4264 -193.702 GPRESSURE: 48130000 -540.286 -112.133 -349.467 -110.984 -29.9625 35.6209 -529.309 -192.622 -156.743 PRESSAVG: 48130000 12.0691 -30.9314 -20.1482 -30.9314 -40.7531 27.2827 -20.1482 27.2827 -3.81763 GPRESSAVG: 48130000 11.8943 -31.5295 -22.0197 -29.9146 -41.9147 25.7308 -18.7351 26.5404 -2.83572 TIMING: 48130000 CPU: 91523.8, 0.0097773/step Wall: 91523.8, 0.00977729/step, 5.07876 hours remaining, 3952.136719 MB of memory 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 1929.3250 10450.6627 6891.6643 100.5922 -81430.1571 588.6842 0.0000 0.0000 24240.0064 -37229.2222 308.0452 -61469.2286 -37056.8165 308.6829 -264.1427 -242.3304 350515.2755 -10.8339 -10.9520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48130000 PRESSURE: 48130500 -198.007 160.211 -167.395 160.211 -232.961 56.9226 -167.395 56.9226 -686.482 GPRESSURE: 48130500 -38.1871 -35.5046 -310.23 151.217 -483.921 88.6826 86.1559 102.964 -589.241 PRESSAVG: 48130500 37.9041 -25.7348 -16.9496 -25.7348 17.7034 60.3679 -16.9496 60.3679 -0.633122 GPRESSAVG: 48130500 38.3318 -25.8158 -17.266 -24.9263 15.8963 60.898 -15.926 60.6583 -2.37881 TIMING: 48130500 CPU: 91528.6, 0.00972963/step Wall: 91528.6, 0.00972963/step, 5.05265 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48130500 1927.2118 10376.8189 6855.8614 77.3196 -81223.1684 306.4573 0.0000 0.0000 24371.5619 -37307.9374 309.7170 -61679.4993 -37122.2790 308.5280 -372.4835 -370.4497 351123.1701 18.3248 17.2831 LDB: ============= START OF LOAD BALANCING ============== 91530.8 LDB: ============== END OF LOAD BALANCING =============== 91530.8 LDB: =============== DONE WITH MIGRATION ================ 91530.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91531.2 LDB: Largest compute 2522 load 0.044388 is 13.4% of average load 0.330094 LDB: Average compute 0.012471 is 3.8% of average load 0.330094 LDB: TIME 91531.2 LOAD: AVG 0.330094 MAX 0.351128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91531.2 LOAD: AVG 0.330094 MAX 0.351128 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91531.2 LOAD: AVG 0.330094 MAX 0.349685 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91531.2 LDB: =============== DONE WITH MIGRATION ================ 91531.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48131000 -261.42 507.463 -225.511 507.463 -481.816 -299.024 -225.511 -299.024 -155.587 GPRESSURE: 48131000 -223.684 402.532 -190.15 364.253 -529.013 -300.742 -154.521 -45.5127 -60.7185 PRESSAVG: 48131000 3.15604 -36.8457 -68.2658 -36.8457 8.62689 -0.921235 -68.2658 -0.921235 -5.07896 GPRESSAVG: 48131000 1.37404 -35.5552 -66.8882 -37.9487 8.49448 -1.44139 -67.1581 -2.08067 -5.41034 TIMING: 48131000 CPU: 91533.5, 0.00982578/step Wall: 91533.5, 0.00982578/step, 5.10122 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48131000 1866.0345 10275.3467 6880.2373 88.2699 -81640.0632 682.2040 0.0000 0.0000 24295.8375 -37552.1333 308.7547 -61847.9707 -37373.1487 308.3351 -299.6076 -271.1385 349840.9171 2.2347 1.4861 PRESSURE: 48131500 508.189 -122.469 103.251 -122.469 637.279 -243.311 103.251 -243.311 349.317 GPRESSURE: 48131500 498.3 -137.128 216.542 33.0945 713.43 -378.138 -133.435 -332.228 417.123 PRESSAVG: 48131500 63.3038 -29.84 25.2164 -29.84 -68.867 -61.1556 25.2164 -61.1556 12.4367 GPRESSAVG: 48131500 64.6715 -32.9115 23.1099 -27.8102 -69.7875 -61.7541 24.588 -60.7005 12.5676 TIMING: 48131500 CPU: 91538.4, 0.00972434/step Wall: 91538.4, 0.00972434/step, 5.0472 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48131500 1929.7057 10500.9398 6857.6725 96.8320 -81626.7521 669.7300 0.0000 0.0000 24377.0220 -37194.8501 309.7864 -61571.8721 -37020.2325 308.8385 498.2619 542.9509 349393.7497 2.2912 2.4839 PRESSURE: 48132000 -80.355 -71.7286 132.652 -71.7286 337.799 183.163 132.652 183.163 170.92 GPRESSURE: 48132000 -8.69594 41.9594 187.672 -166.205 279.674 336.249 44.8236 80.9704 274.732 PRESSAVG: 48132000 27.9061 -6.03219 -69.2442 -6.03219 -36.4053 36.2787 -69.2442 36.2787 2.66282 GPRESSAVG: 48132000 27.4409 -6.25094 -71.0749 -6.17513 -35.2345 35.9671 -69.6336 37.027 2.39642 TIMING: 48132000 CPU: 91543.2, 0.00967971/step Wall: 91543.2, 0.00967971/step, 5.02269 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48132000 1881.9794 10473.8417 6927.0414 89.1560 -81570.5501 847.2171 0.0000 0.0000 24461.9660 -36889.3485 310.8658 -61351.3145 -36713.4604 310.8156 142.7880 181.9033 350277.8371 -1.9454 -1.7991 LDB: ============= START OF LOAD BALANCING ============== 91546.4 LDB: ============== END OF LOAD BALANCING =============== 91546.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91546.4 LDB: ============= START OF LOAD BALANCING ============== 91546.8 LDB: Largest compute 2504 load 0.042818 is 13.0% of average load 0.329969 LDB: Average compute 0.012449 is 3.8% of average load 0.329969 LDB: TIME 91546.8 LOAD: AVG 0.329969 MAX 0.359253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91546.8 LOAD: AVG 0.329969 MAX 0.359253 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91546.8 LOAD: AVG 0.329969 MAX 0.349149 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91546.8 LDB: =============== DONE WITH MIGRATION ================ 91546.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48132500 -88.8641 107.544 51.691 107.544 465.601 -430.74 51.691 -430.74 378.444 GPRESSURE: 48132500 -80.1012 121.285 183.109 238.8 427.98 -333.157 -41.0882 -219.663 439.011 PRESSAVG: 48132500 91.5795 4.60755 -50.1172 4.60755 -114.53 -13.6796 -50.1172 -13.6796 -31.8433 GPRESSAVG: 48132500 89.9875 5.4785 -50.481 3.09676 -114.016 -12.2613 -50.9937 -12.3655 -32.2276 TIMING: 48132500 CPU: 91548.1, 0.00975946/step Wall: 91548.1, 0.00975946/step, 5.06272 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48132500 1920.3474 10578.0390 6869.8923 87.2549 -81636.7793 899.8743 0.0000 0.0000 24421.0570 -36860.3142 310.3460 -61281.3713 -36697.8210 310.9163 251.7271 262.2967 350963.8637 -18.2645 -18.7522 PRESSURE: 48133000 -122.761 195.082 -115.47 195.082 176.59 -99.5321 -115.47 -99.5321 -392.525 GPRESSURE: 48133000 -136.793 141.601 -217.087 284.353 82.8267 -73.2782 -158.453 -187.789 -260.246 PRESSAVG: 48133000 6.18049 33.8467 3.86184 33.8467 -39.1236 13.9988 3.86184 13.9988 30.8006 GPRESSAVG: 48133000 8.25434 32.5155 3.95504 30.8346 -39.2528 15.6961 5.0824 14.064 31.1625 TIMING: 48133000 CPU: 91553, 0.00967767/step Wall: 91553, 0.00967767/step, 5.01895 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48133000 1922.6013 10477.3840 6850.4565 85.9037 -81707.2545 815.5429 0.0000 0.0000 24377.6602 -37177.7059 309.7945 -61555.3660 -37009.0378 310.7274 -112.8988 -104.7374 350014.8260 -0.7142 0.0547 PRESSURE: 48133500 513.35 -150.986 -121.736 -150.986 548.508 117.884 -121.736 117.884 255.187 GPRESSURE: 48133500 471.861 -149.934 -128.248 -165.78 447.14 69.3516 51.0508 43.9086 433.372 PRESSAVG: 48133500 50.9745 -51.7776 38.4873 -51.7776 -80.0691 8.1634 38.4873 8.1634 6.80335 GPRESSAVG: 48133500 48.534 -51.7028 37.0454 -49.8975 -79.1584 6.85495 38.7085 8.36304 6.50157 TIMING: 48133500 CPU: 91557.8, 0.00971367/step Wall: 91557.8, 0.00971367/step, 5.03627 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48133500 1896.4343 10514.7081 6914.6871 89.0111 -81300.8882 692.3167 0.0000 0.0000 24299.8420 -36893.8889 308.8056 -61193.7309 -36724.7927 309.3244 439.0151 450.7910 351202.3685 -7.4304 -8.0409 LDB: ============= START OF LOAD BALANCING ============== 91561.9 LDB: ============== END OF LOAD BALANCING =============== 91561.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91561.9 LDB: ============= START OF LOAD BALANCING ============== 91562.3 LDB: Largest compute 100 load 0.043199 is 13.1% of average load 0.330181 LDB: Average compute 0.012434 is 3.8% of average load 0.330181 LDB: TIME 91562.3 LOAD: AVG 0.330181 MAX 0.354949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91562.3 LOAD: AVG 0.330181 MAX 0.354949 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91562.3 LOAD: AVG 0.330181 MAX 0.349705 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91562.3 LDB: =============== DONE WITH MIGRATION ================ 91562.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48134000 -299.618 212.171 176.688 212.171 -91.8888 -20.3178 176.688 -20.3178 -366.395 GPRESSURE: 48134000 -401.683 127.505 60.516 105.799 42.0405 111.467 42.7506 -44.8678 -365.833 PRESSAVG: 48134000 21.5278 -56.009 -64.1854 -56.009 -18.3661 37.5564 -64.1854 37.5564 -8.39374 GPRESSAVG: 48134000 20.2323 -56.8934 -64.7482 -55.0063 -17.9996 39.0572 -66.7549 35.8933 -6.73545 TIMING: 48134000 CPU: 91562.7, 0.00971863/step Wall: 91562.7, 0.00971863/step, 5.03749 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48134000 1929.9352 10395.5449 6890.4684 91.5293 -81204.7555 523.1878 0.0000 0.0000 24451.7799 -36922.3101 310.7364 -61374.0899 -36740.1857 310.1950 -252.6341 -241.8249 350338.7651 -1.7440 -1.5009 PRESSURE: 48134500 -214.006 -67.0573 9.04974 -67.0573 210.432 114.785 9.04974 114.785 -34.2999 GPRESSURE: 48134500 -207.499 -103.629 -106.303 -8.16449 211.033 154.101 133.063 340.881 38.5439 PRESSAVG: 48134500 13.5022 -46.2209 -23.7153 -46.2209 -16.6399 9.13972 -23.7153 9.13972 35.5973 GPRESSAVG: 48134500 14.1673 -47.0649 -24.257 -46.5628 -17.2788 9.52757 -22.8069 10.3487 35.5753 TIMING: 48134500 CPU: 91567.5, 0.00971934/step Wall: 91567.5, 0.00971934/step, 5.03651 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48134500 1920.1154 10344.1512 6864.9393 92.2816 -80992.5492 499.7299 0.0000 0.0000 24430.3818 -36840.9498 310.4645 -61271.3317 -36660.7801 310.6480 -12.6247 14.0260 351320.7287 10.8199 10.8213 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 -689.287 -464.828 17.1115 -464.828 126.144 -84.7107 17.1115 -84.7107 422.764 GPRESSURE: 48135000 -681.804 -493.796 164.771 -280.326 197.461 -52.7364 -71.8152 -23.3214 409.328 PRESSAVG: 48135000 54.1981 -40.4912 18.7592 -40.4912 58.9076 -42.7585 18.7592 -42.7585 38.1525 GPRESSAVG: 48135000 54.9096 -40.9138 18.2995 -39.7936 60.5075 -42.4501 19.6113 -42.1448 41.0309 TIMING: 48135000 CPU: 91572.4, 0.00975577/step Wall: 91572.4, 0.00975577/step, 5.05403 hours remaining, 3952.136719 MB of memory 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 1937.1516 10423.7649 6839.1370 100.6956 -81161.4775 473.5999 0.0000 0.0000 24449.6422 -36937.4863 310.7092 -61387.1285 -36771.8893 310.0457 -46.7927 -25.0047 350142.4449 50.4194 52.1494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48135000 LDB: ============= START OF LOAD BALANCING ============== 91577.5 LDB: ============== END OF LOAD BALANCING =============== 91577.5 LDB: =============== DONE WITH MIGRATION ================ 91577.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91577.9 LDB: Largest compute 2504 load 0.044884 is 13.5% of average load 0.331684 LDB: Average compute 0.012475 is 3.8% of average load 0.331684 LDB: TIME 91577.9 LOAD: AVG 0.331684 MAX 0.352141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91577.9 LOAD: AVG 0.331684 MAX 0.352141 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91577.9 LOAD: AVG 0.331684 MAX 0.350999 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91577.9 LDB: =============== DONE WITH MIGRATION ================ 91577.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48135500 461.995 -209.107 -12.9631 -209.107 -160.782 -102.591 -12.9631 -102.591 -226.763 GPRESSURE: 48135500 422.522 -70.0453 -98.8562 -81.9405 -265.788 -38.4019 -3.1829 -191.327 -41.0342 PRESSAVG: 48135500 82.8155 -24.4891 -22.7932 -24.4891 -16.8672 -0.630436 -22.7932 -0.630436 1.17933 GPRESSAVG: 48135500 84.2265 -24.8852 -22.6227 -23.5047 -16.7693 -0.120338 -24.1114 -0.118394 1.36758 TIMING: 48135500 CPU: 91577.3, 0.0097034/step Wall: 91577.3, 0.0097034/step, 5.02555 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48135500 1895.9304 10389.5824 6892.7882 94.9052 -81443.8267 803.5673 0.0000 0.0000 24417.5691 -36949.4842 310.3016 -61367.0533 -36775.9995 310.5632 24.8167 38.5667 350391.2784 22.3759 22.9416 PRESSURE: 48136000 -39.4057 -69.9184 193.422 -69.9184 -152.966 138.783 193.422 138.783 -594.537 GPRESSURE: 48136000 99.1627 -23.7319 196.493 -291.535 -191.114 86.762 116.751 275.954 -653.379 PRESSAVG: 48136000 94.4922 -30.2915 12.2129 -30.2915 -44.3697 -56.2912 12.2129 -56.2912 -12.1887 GPRESSAVG: 48136000 94.8806 -30.7877 11.3192 -29.8548 -45.2526 -56.6731 13.531 -58.0182 -12.1168 TIMING: 48136000 CPU: 91582.1, 0.00967629/step Wall: 91582.1, 0.00967629/step, 5.01017 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48136000 1930.0753 10447.1299 6869.9079 85.5470 -81514.4559 722.1690 0.0000 0.0000 24390.4280 -37069.1986 309.9567 -61459.6266 -36899.4281 309.8069 -262.3029 -248.4434 351049.0374 12.6446 12.5038 PRESSURE: 48136500 13.834 72.3028 65.4448 72.3028 -492.978 -214.05 65.4448 -214.05 512.202 GPRESSURE: 48136500 110.746 116.506 79.0212 96.0109 -388.27 -261.13 67.5907 55.4441 321.603 PRESSAVG: 48136500 18.8974 -4.80265 18.828 -4.80265 -31.9581 -54.6131 18.828 -54.6131 -16.3878 GPRESSAVG: 48136500 20.4978 -2.95329 19.3228 -3.5363 -33.038 -54.3783 17.5538 -54.0265 -16.59 TIMING: 48136500 CPU: 91586.9, 0.00968033/step Wall: 91586.9, 0.00968033/step, 5.01092 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48136500 1840.6049 10427.8486 6940.1110 98.8743 -81477.5104 659.1281 0.0000 0.0000 24410.6779 -37100.2654 310.2141 -61510.9433 -36914.5900 310.4587 11.0193 14.6929 351273.6924 -9.8162 -9.7101 LDB: ============= START OF LOAD BALANCING ============== 91593 LDB: ============== END OF LOAD BALANCING =============== 91593 LDB: =============== DONE WITH MIGRATION ================ 91593 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91593.4 LDB: Largest compute 2547 load 0.041661 is 12.6% of average load 0.330850 LDB: Average compute 0.012428 is 3.8% of average load 0.330850 LDB: TIME 91593.4 LOAD: AVG 0.33085 MAX 0.366113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91593.4 LOAD: AVG 0.33085 MAX 0.366113 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91593.4 LOAD: AVG 0.33085 MAX 0.350546 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91593.4 LDB: =============== DONE WITH MIGRATION ================ 91593.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48137000 76.0907 19.1938 48.3711 19.1938 -15.8194 -69.4015 48.3711 -69.4015 102.326 GPRESSURE: 48137000 65.72 -95.0925 85.7947 -59.7559 17.2748 152.202 123.774 -102.179 174.376 PRESSAVG: 48137000 -92.7588 2.50126 12.0108 2.50126 29.8083 -7.70188 12.0108 -7.70188 8.28487 GPRESSAVG: 48137000 -90.6724 1.91308 11.2775 4.14086 29.4376 -9.75698 14.205 -8.64019 8.82542 TIMING: 48137000 CPU: 91591.8, 0.00969859/step Wall: 91591.8, 0.00969859/step, 5.01902 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48137000 1969.2045 10586.9152 6881.9008 96.0240 -81340.1377 742.3957 0.0000 0.0000 24400.6292 -36663.0683 310.0864 -61063.6975 -36489.3079 310.9953 54.1991 85.7901 351497.0185 -18.2219 -17.4698 PRESSURE: 48137500 67.8224 28.2609 -1.35784 28.2609 -181.368 394.342 -1.35784 394.342 -209.982 GPRESSURE: 48137500 14.9016 35.3184 -78.1675 -19.4134 -226.674 278.294 -28.2138 354.42 -63.2711 PRESSAVG: 48137500 40.466 0.109381 -7.69654 0.109381 -56.3426 -5.33674 -7.69654 -5.33674 16.193 GPRESSAVG: 48137500 40.9433 -0.688168 -9.19787 -0.841668 -58.6715 -6.39303 -10.3231 -4.70715 18.7445 TIMING: 48137500 CPU: 91596.7, 0.00978621/step Wall: 91596.7, 0.00978621/step, 5.063 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48137500 1835.3658 10605.0237 6873.7813 96.3049 -81483.6796 666.6787 0.0000 0.0000 24520.7545 -36885.7706 311.6129 -61406.5251 -36705.3122 310.9482 -107.8426 -91.6813 351630.1886 0.1055 0.3388 PRESSURE: 48138000 824.366 -295.466 62.2677 -295.466 602.339 167.096 62.2677 167.096 266.463 GPRESSURE: 48138000 876.568 -135.662 19.2137 -284.111 624.317 211.003 25.2342 165.566 208.372 PRESSAVG: 48138000 -7.46847 -56.9586 -19.7636 -56.9586 -17.3485 1.43844 -19.7636 1.43844 1.92945 GPRESSAVG: 48138000 -7.36455 -57.3824 -19.9286 -56.844 -14.4912 2.1149 -21.9286 -0.738188 1.61036 TIMING: 48138000 CPU: 91601.5, 0.00970695/step Wall: 91601.5, 0.00970695/step, 5.02065 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48138000 1911.2429 10544.3608 6870.4235 96.6679 -81713.3889 903.6679 0.0000 0.0000 24662.5570 -36724.4689 313.4150 -61387.0258 -36538.5267 311.7096 564.3896 569.7520 352045.1532 -7.6292 -6.7485 PRESSURE: 48138500 64.9256 -14.8146 127.45 -14.8146 903.348 -107.562 127.45 -107.562 -114.734 GPRESSURE: 48138500 78.8882 102.953 44.3957 73.5738 796.011 -41.2976 145.567 -175.206 -4.50613 PRESSAVG: 48138500 42.0623 -17.3373 -42.9572 -17.3373 -48.2893 -24.8134 -42.9572 -24.8134 -12.0526 GPRESSAVG: 48138500 40.739 -17.4149 -41.2273 -18.3198 -48.5283 -25.3895 -43.4766 -25.772 -11.8685 TIMING: 48138500 CPU: 91606.4, 0.00969062/step Wall: 91606.4, 0.00969063/step, 5.01086 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48138500 1887.2835 10484.8871 6913.8383 97.4909 -81641.3528 854.5983 0.0000 0.0000 24444.0578 -36959.1969 310.6383 -61403.2547 -36782.0609 311.3303 284.5133 290.1311 351299.6501 -6.0932 -6.5526 LDB: ============= START OF LOAD BALANCING ============== 91608.6 LDB: ============== END OF LOAD BALANCING =============== 91608.6 LDB: =============== DONE WITH MIGRATION ================ 91608.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91609 LDB: Largest compute 2795 load 0.042835 is 12.9% of average load 0.331576 LDB: Average compute 0.012406 is 3.7% of average load 0.331576 LDB: TIME 91609 LOAD: AVG 0.331576 MAX 0.357617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91609 LOAD: AVG 0.331576 MAX 0.357617 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91609 LOAD: AVG 0.331576 MAX 0.350903 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91609 LDB: =============== DONE WITH MIGRATION ================ 91609 Info: useSync: 1 useProxySync: 0 PRESSURE: 48139000 133.901 -10.3948 -157.755 -10.3948 155.658 -71.1958 -157.755 -71.1958 80.938 GPRESSURE: 48139000 178.385 116.213 -180.535 -221.677 72.5816 -163.852 -67.8543 -88.3466 137.053 PRESSAVG: 48139000 52.9315 -68.3219 40.5186 -68.3219 -48.6165 -0.420216 40.5186 -0.420216 -34.3173 GPRESSAVG: 48139000 52.8097 -68.736 39.3588 -67.3806 -50.2755 -3.06049 38.7535 0.523388 -36.1253 TIMING: 48139000 CPU: 91611.2, 0.00969523/step Wall: 91611.2, 0.00969523/step, 5.0119 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48139000 1904.5691 10505.7161 6837.6574 92.5424 -81305.7629 594.3484 0.0000 0.0000 24311.3261 -37059.6034 308.9515 -61370.9295 -36886.3123 310.2851 123.4992 129.3399 350964.8124 -10.0007 -11.1971 PRESSURE: 48139500 -208.276 -312.602 246.963 -312.602 16.9732 439.238 246.963 439.238 -2.66138 GPRESSURE: 48139500 -185.436 -279.759 110.464 -557.283 30.5221 309.708 234.9 517.4 42.3212 PRESSAVG: 48139500 92.1225 -23.8211 -6.2078 -23.8211 -43.2128 41.3606 -6.2078 41.3606 4.56362 GPRESSAVG: 48139500 92.6517 -22.9928 -6.70969 -23.4645 -43.768 41.3637 -4.16342 42.2497 4.41987 TIMING: 48139500 CPU: 91616, 0.00959817/step Wall: 91616, 0.00959817/step, 4.96039 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48139500 1879.1978 10513.2135 6902.5662 89.9548 -81096.3368 389.7728 0.0000 0.0000 24641.8470 -36679.7847 313.1518 -61321.6317 -36496.4231 312.0134 -64.6547 -37.5307 351309.3061 17.8244 17.7679 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 278.941 -48.4198 201.186 -48.4198 437.425 -73.4069 201.186 -73.4069 280.644 GPRESSURE: 48140000 261.885 -204.16 250.519 47.2934 535.271 -104.403 143.164 -0.632597 280.076 PRESSAVG: 48140000 35.8907 -64.0784 -43.6674 -64.0784 -58.878 -2.14467 -43.6674 -2.14467 15.009 GPRESSAVG: 48140000 36.4144 -64.3271 -41.6549 -64.1026 -59.4713 -2.435 -45.2781 -4.00573 17.1915 TIMING: 48140000 CPU: 91620.9, 0.00967157/step Wall: 91620.9, 0.00967157/step, 4.99698 hours remaining, 3952.136719 MB of memory 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 1947.6135 10375.0687 6911.2007 82.0652 -81716.7149 755.2769 0.0000 0.0000 24432.2114 -37213.2785 310.4877 -61645.4899 -37036.4281 309.7067 332.3364 359.0772 350155.9175 -2.6595 -1.9551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48140000 LDB: ============= START OF LOAD BALANCING ============== 91624 LDB: ============== END OF LOAD BALANCING =============== 91624 LDB: =============== DONE WITH MIGRATION ================ 91624 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91624.4 LDB: Largest compute 2619 load 0.041055 is 12.4% of average load 0.329949 LDB: Average compute 0.012465 is 3.8% of average load 0.329949 LDB: TIME 91624.4 LOAD: AVG 0.329949 MAX 0.352622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91624.4 LOAD: AVG 0.329949 MAX 0.352622 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91624.4 LOAD: AVG 0.329949 MAX 0.34904 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91624.4 LDB: =============== DONE WITH MIGRATION ================ 91624.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48140500 -286.795 -244.596 -181.366 -244.596 -57.2542 305.074 -181.366 305.074 17.2874 GPRESSURE: 48140500 -226.691 -286.045 -163.244 -108.054 19.3548 118.652 -117.366 190.229 0.921042 PRESSAVG: 48140500 82.5786 -110.006 -9.17294 -110.006 -79.6621 17.7685 -9.17294 17.7685 5.11765 GPRESSAVG: 48140500 83.8624 -111.453 -11.5146 -109.535 -79.4316 17.1242 -8.91464 15.9923 4.43652 TIMING: 48140500 CPU: 91625.7, 0.00968887/step Wall: 91625.7, 0.00968887/step, 5.00457 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48140500 1943.3916 10388.6717 6805.4708 98.5591 -81328.4100 561.0421 0.0000 0.0000 24396.8616 -37134.4133 310.0385 -61531.2748 -36963.8722 309.2387 -108.9205 -68.8052 350127.9510 2.6780 2.9557 PRESSURE: 48141000 165.761 -291.638 -123.059 -291.638 -444.942 344.102 -123.059 344.102 69.2903 GPRESSURE: 48141000 93.339 -287.876 -63.9555 -197.626 -334.374 410.735 69.56 327.17 89.2729 PRESSAVG: 48141000 13.3102 19.7963 -27.0662 19.7963 -28.0007 42.3138 -27.0662 42.3138 -3.61724 GPRESSAVG: 48141000 15.32 20.7325 -25.8304 20.7591 -27.2329 42.0924 -24.4874 42.786 -2.929 TIMING: 48141000 CPU: 91630.5, 0.00966602/step Wall: 91630.5, 0.00966602/step, 4.99143 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48141000 1923.0877 10396.4763 6892.8775 106.3729 -81396.4438 563.2735 0.0000 0.0000 24444.3849 -37069.9710 310.6424 -61514.3559 -36884.0821 309.7609 -69.9635 -50.5873 348814.6453 -6.1026 -4.9473 PRESSURE: 48141500 -322.816 24.5426 94.1321 24.5426 -594.227 -76.3834 94.1321 -76.3834 -131.729 GPRESSURE: 48141500 -214.162 -64.0347 -150.562 -283.257 -626.457 -156.16 136.355 97.2732 -172.68 PRESSAVG: 48141500 62.5895 -7.79607 -79.8138 -7.79607 -14.2496 63.3591 -79.8138 63.3591 -11.7098 GPRESSAVG: 48141500 62.4113 -9.49267 -77.8742 -7.98572 -12.1095 61.7644 -81.7933 63.49 -10.5438 TIMING: 48141500 CPU: 91635.4, 0.00970463/step Wall: 91635.4, 0.00970463/step, 5.01001 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48141500 1919.8856 10414.8899 6921.2241 82.7164 -81376.2836 701.2427 0.0000 0.0000 24163.8084 -37172.5167 307.0768 -61336.3250 -37006.6363 309.4869 -349.5906 -337.7662 350700.1330 12.2100 13.2527 LDB: ============= START OF LOAD BALANCING ============== 91639.5 LDB: ============== END OF LOAD BALANCING =============== 91639.5 LDB: =============== DONE WITH MIGRATION ================ 91639.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91639.9 LDB: Largest compute 2504 load 0.042135 is 12.7% of average load 0.332352 LDB: Average compute 0.012455 is 3.7% of average load 0.332352 LDB: TIME 91639.9 LOAD: AVG 0.332352 MAX 0.360911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91639.9 LOAD: AVG 0.332352 MAX 0.360911 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91639.9 LOAD: AVG 0.332352 MAX 0.351962 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91639.9 LDB: =============== DONE WITH MIGRATION ================ 91639.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48142000 -209.51 94.6507 194.122 94.6507 -362.943 -186.705 194.122 -186.705 -220.178 GPRESSURE: 48142000 -93.7234 305.002 281.122 -134.747 -290.506 -273.831 47.3232 -127.585 -391.231 PRESSAVG: 48142000 -49.7316 26.4084 -15.3394 26.4084 -2.39778 -9.14041 -15.3394 -9.14041 36.62 GPRESSAVG: 48142000 -49.8573 25.4691 -14.8021 26.0811 -4.42987 -9.81404 -12.6132 -8.66828 37.2984 TIMING: 48142000 CPU: 91640.3, 0.00972064/step Wall: 91640.3, 0.00972064/step, 5.01693 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48142000 1892.4594 10316.8008 6863.3090 100.9644 -81391.4283 704.4182 0.0000 0.0000 24314.8886 -37198.5878 308.9968 -61513.4765 -37022.3727 307.9419 -264.2103 -258.4869 350497.4984 -5.1698 -5.6629 PRESSURE: 48142500 -279.423 -234.18 169.896 -234.18 375.691 -353.996 169.896 -353.996 -17.6 GPRESSURE: 48142500 -217.357 -369.63 159.74 -147.371 330.608 -381.633 51.8219 -314.083 3.61539 PRESSAVG: 48142500 7.37905 47.6517 -24.2257 47.6517 -57.6734 -19.7454 -24.2257 -19.7454 -29.2998 GPRESSAVG: 48142500 6.7474 47.0584 -22.7753 48.6358 -58.0327 -20.2672 -23.7697 -18.6312 -29.4831 TIMING: 48142500 CPU: 91645.1, 0.00971488/step Wall: 91645.1, 0.00971488/step, 5.01261 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48142500 1930.6807 10398.1875 6878.5640 86.7617 -81324.3384 605.8008 0.0000 0.0000 24422.1410 -37002.2028 310.3597 -61424.3438 -36819.9364 309.6077 26.2225 38.9555 351213.2548 -26.5314 -26.9228 PRESSURE: 48143000 -257.058 -212.817 -9.74399 -212.817 410.264 121.19 -9.74399 121.19 -376.489 GPRESSURE: 48143000 -414.481 -283.633 72.9928 -9.01701 573.158 265.872 -124.754 -25.8032 -321.487 PRESSAVG: 48143000 -7.79959 11.3287 -56.3598 11.3287 -1.59721 -40.4457 -56.3598 -40.4457 5.18877 GPRESSAVG: 48143000 -9.34523 11.7935 -57.0351 10.5423 -1.72552 -40.2918 -57.68 -43.2638 4.64133 TIMING: 48143000 CPU: 91650, 0.0097746/step Wall: 91650, 0.0097746/step, 5.04206 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48143000 1968.0105 10467.7430 6868.0501 98.0780 -81460.1477 583.5457 0.0000 0.0000 24659.7207 -36814.9997 313.3789 -61474.7203 -36638.5852 310.6923 -74.4278 -54.2697 349474.2613 -1.4027 -2.1431 LDB: ============= START OF LOAD BALANCING ============== 91655.1 LDB: ============== END OF LOAD BALANCING =============== 91655.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91655.1 LDB: ============= START OF LOAD BALANCING ============== 91655.5 LDB: Largest compute 2522 load 0.045673 is 13.8% of average load 0.330528 LDB: Average compute 0.012440 is 3.8% of average load 0.330528 LDB: TIME 91655.5 LOAD: AVG 0.330528 MAX 0.359773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91655.5 LOAD: AVG 0.330528 MAX 0.359773 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91655.5 LOAD: AVG 0.330528 MAX 0.349926 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91655.5 LDB: =============== DONE WITH MIGRATION ================ 91655.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48143500 70.5157 97.8218 243.3 97.8218 154.671 -17.5404 243.3 -17.5404 -804.239 GPRESSURE: 48143500 17.2892 45.7543 379.238 229.796 214.4 -42.8225 129.772 -114.291 -835.644 PRESSAVG: 48143500 -88.3407 17.7072 13.1639 17.7072 41.4379 -5.17525 13.1639 -5.17524 -14.0085 GPRESSAVG: 48143500 -86.5851 17.9473 14.1701 19.0166 40.3182 -6.34976 12.8037 -5.18916 -14.3194 TIMING: 48143500 CPU: 91654.8, 0.00965141/step Wall: 91654.8, 0.00965141/step, 4.97718 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48143500 1954.3165 10476.4643 6836.0720 93.1893 -81329.7397 600.7639 0.0000 0.0000 24651.1340 -36717.7997 313.2698 -61368.9337 -36533.6678 311.0605 -193.0176 -201.3184 350942.6262 -20.3038 -20.1954 PRESSURE: 48144000 -322.558 -144.543 80.4457 -144.543 148.345 -41.0947 80.4457 -41.0947 -376.984 GPRESSURE: 48144000 -249.925 -29.8422 114.956 64.022 117.059 36.5592 168.439 35.1057 -323.843 PRESSAVG: 48144000 -8.43879 1.18455 26.8597 1.18455 13.0584 -5.73551 26.8597 -5.73551 -1.64329 GPRESSAVG: 48144000 -9.82548 4.63867 26.3012 -1.29729 17.4146 -6.80285 27.7696 -6.13399 0.255883 TIMING: 48144000 CPU: 91659.7, 0.00968969/step Wall: 91659.7, 0.00968969/step, 4.99557 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48144000 1837.1711 10621.9775 6863.8549 86.1502 -81112.7512 464.7759 0.0000 0.0000 24332.8583 -36905.9633 309.2251 -61238.8216 -36726.3614 311.0350 -183.7321 -152.2363 349714.5991 0.9921 2.6150 PRESSURE: 48144500 322.46 33.0393 -325.193 33.0393 54.1706 139.782 -325.193 139.782 -220.186 GPRESSURE: 48144500 215.855 91.7961 -197.658 35.145 224.179 106.299 -382.958 -102.552 -212.062 PRESSAVG: 48144500 1.62968 -45.3323 -1.67207 -45.3323 8.01672 -12.3862 -1.67207 -12.3862 -17.9624 GPRESSAVG: 48144500 2.66541 -47.0696 -0.353587 -44.9862 8.26546 -13.2288 -3.62474 -12.9637 -18.2134 TIMING: 48144500 CPU: 91664.5, 0.00976179/step Wall: 91664.5, 0.00976179/step, 5.03139 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48144500 1917.1012 10548.3014 6899.5506 80.2145 -81351.6334 445.0954 0.0000 0.0000 24471.6832 -36989.6871 310.9893 -61461.3703 -36803.4549 310.6527 52.1480 75.9907 350125.2471 -2.7720 -2.4275 LDB: ============= START OF LOAD BALANCING ============== 91670.6 LDB: ============== END OF LOAD BALANCING =============== 91670.6 LDB: =============== DONE WITH MIGRATION ================ 91670.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91671 LDB: Largest compute 77 load 0.044739 is 13.6% of average load 0.329831 LDB: Average compute 0.012479 is 3.8% of average load 0.329831 LDB: TIME 91671 LOAD: AVG 0.329831 MAX 0.357641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91671 LOAD: AVG 0.329831 MAX 0.357641 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91671 LOAD: AVG 0.329831 MAX 0.349457 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91671 LDB: =============== DONE WITH MIGRATION ================ 91671 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 -466.934 -434.615 -20.6792 -434.615 -25.2278 -223.754 -20.6792 -223.754 -509.014 GPRESSURE: 48145000 -454.108 -315.577 -58.2129 -436.9 18.4851 -366.239 -131.621 -117.798 -502.785 PRESSAVG: 48145000 23.9553 39.2559 -67.3069 39.2559 2.1765 23.3502 -67.3069 23.3502 13.185 GPRESSAVG: 48145000 22.2832 37.1384 -67.7799 37.7967 1.87459 23.6668 -67.0352 23.4628 13.5955 TIMING: 48145000 CPU: 91669.4, 0.0097411/step Wall: 91669.4, 0.0097411/step, 5.01937 hours remaining, 3952.136719 MB of memory 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 1913.4963 10357.0877 6864.2091 93.6963 -81527.8285 568.7945 0.0000 0.0000 24120.8450 -37609.6996 306.5308 -61730.5446 -37428.9794 309.1454 -333.7255 -312.8029 350431.3160 13.1056 12.5844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48145000 PRESSURE: 48145500 -218.493 -40.2176 593.975 -40.2176 301.745 -454.478 593.975 -454.478 -417.016 GPRESSURE: 48145500 -189.344 8.02129 454.743 -243.151 335.235 -328.92 471.881 -483.599 -342.472 PRESSAVG: 48145500 -38.399 -51.7379 -33.512 -51.7379 9.90638 15.6205 -33.512 15.6205 -5.84988 GPRESSAVG: 48145500 -37.1757 -50.3139 -33.3728 -52.8383 8.78456 18.4814 -32.1657 13.8851 -4.65625 TIMING: 48145500 CPU: 91674.3, 0.009753/step Wall: 91674.3, 0.009753/step, 5.02415 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48145500 1904.9701 10346.6348 6861.0756 94.7914 -81539.5076 721.7606 0.0000 0.0000 24267.3188 -37342.9564 308.3922 -61610.2752 -37158.3027 308.4076 -111.2546 -65.5270 350183.2235 -11.4475 -11.0158 PRESSURE: 48146000 -500.35 -18.6882 -120.768 -18.6882 -150.659 156.607 -120.768 156.607 -693.846 GPRESSURE: 48146000 -508.531 -16.8241 -119.008 164.038 -187.984 244.392 48.1237 198.591 -608.775 PRESSAVG: 48146000 3.23447 -30.4912 1.10342 -30.4912 -18.3068 -23.3079 1.10342 -23.3079 0.487435 GPRESSAVG: 48146000 1.11257 -30.5422 0.636197 -30.7674 -18.0268 -24.2468 1.32371 -24.9092 1.40934 TIMING: 48146000 CPU: 91679.2, 0.00977782/step Wall: 91679.2, 0.00977782/step, 5.03558 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48146000 1915.1738 10416.8740 6859.0725 89.1992 -81323.7165 625.1809 0.0000 0.0000 24518.6571 -36899.5590 311.5863 -61418.2161 -36709.5752 309.2028 -448.2850 -435.0967 352928.2259 -4.8616 -5.1683 PRESSURE: 48146500 -531.884 367.274 264.408 367.274 -500.007 -239.251 264.408 -239.251 -252.297 GPRESSURE: 48146500 -512.287 242.395 197.274 292.197 -468.091 -218.832 286.475 -245.072 -231.123 PRESSAVG: 48146500 28.7785 8.34222 8.25884 8.34222 -34.4609 11.2017 8.25884 11.2017 18.3467 GPRESSAVG: 48146500 30.0458 7.27847 6.00108 5.57857 -35.1067 11.1817 7.63271 11.3 18.7426 TIMING: 48146500 CPU: 91684, 0.00969324/step Wall: 91684, 0.00969324/step, 4.99067 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48146500 1894.9980 10379.4838 6896.4355 84.6325 -80943.0914 305.2531 0.0000 0.0000 24483.3228 -36898.9657 311.1373 -61382.2885 -36726.4280 311.1801 -428.0627 -403.8333 351815.4647 4.2214 4.5606 LDB: ============= START OF LOAD BALANCING ============== 91686.2 LDB: ============== END OF LOAD BALANCING =============== 91686.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91686.2 LDB: ============= START OF LOAD BALANCING ============== 91686.6 LDB: Largest compute 2503 load 0.046718 is 14.1% of average load 0.330599 LDB: Average compute 0.012436 is 3.8% of average load 0.330599 LDB: TIME 91686.6 LOAD: AVG 0.330599 MAX 0.356076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91686.6 LOAD: AVG 0.330599 MAX 0.356076 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91686.6 LOAD: AVG 0.330599 MAX 0.350275 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91686.6 LDB: =============== DONE WITH MIGRATION ================ 91686.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48147000 299.065 -253.958 -40.2426 -253.958 -195.254 2.42927 -40.2426 2.42927 176.899 GPRESSURE: 48147000 303.006 -84.3808 -15.359 -87.6904 -180.279 -44.8719 1.90296 -205.311 181.458 PRESSAVG: 48147000 -11.1256 -20.6764 5.46104 -20.6764 -8.02456 24.7782 5.46104 24.7782 -3.01194 GPRESSAVG: 48147000 -11.142 -20.9004 6.45509 -20.3007 -9.83547 25.0046 8.57858 25.2019 -1.24304 TIMING: 48147000 CPU: 91688.9, 0.00970555/step Wall: 91688.9, 0.00970555/step, 4.99566 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48147000 1850.2938 10466.4737 6887.8814 85.5524 -81345.4752 664.6111 0.0000 0.0000 24386.9818 -37003.6809 309.9129 -61390.6627 -36823.2767 311.2850 93.5699 101.3953 351427.8409 -7.3874 -7.4068 PRESSURE: 48147500 494.094 238.257 144.275 238.257 335.29 232.021 144.275 232.021 -346.259 GPRESSURE: 48147500 515.824 161.62 45.927 257.907 263.77 241.308 21.0688 320.027 -302.573 PRESSAVG: 48147500 -13.4472 41.6726 -21.323 41.6726 -27.5882 -40.7752 -21.323 -40.7752 -17.8018 GPRESSAVG: 48147500 -14.4619 41.1851 -21.7181 42.3576 -25.9915 -40.5148 -23.7606 -38.3898 -17.8537 TIMING: 48147500 CPU: 91693.7, 0.00973014/step Wall: 91693.7, 0.00973014/step, 5.00697 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48147500 1860.9568 10491.2091 6868.7749 83.0321 -81610.6222 722.0692 0.0000 0.0000 24557.4825 -37027.0976 312.0797 -61584.5801 -36847.1951 310.2509 161.0415 159.0072 349007.3818 -19.6124 -19.4357 PRESSURE: 48148000 269.684 152.806 -222.513 152.806 326.621 160.165 -222.513 160.165 -413.577 GPRESSURE: 48148000 205.443 30.2048 -193.437 93.4762 171.351 151.416 -132.562 199.928 -197.465 PRESSAVG: 48148000 5.32242 12.4252 13.1657 12.4252 -15.3135 -35.2063 13.1657 -35.2063 0.575526 GPRESSAVG: 48148000 4.3173 11.2786 11.5396 13.4607 -17.0136 -35.7436 14.3625 -37.6275 1.21519 TIMING: 48148000 CPU: 91698.6, 0.00966029/step Wall: 91698.6, 0.0096603/step, 4.96969 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48148000 1946.4456 10498.2881 6874.2196 89.2102 -81305.0872 475.5620 0.0000 0.0000 24660.2990 -36761.0627 313.3863 -61421.3618 -36569.1012 311.9896 60.9093 59.7761 350945.5669 -3.1385 -3.8270 LDB: ============= START OF LOAD BALANCING ============== 91701.7 LDB: ============== END OF LOAD BALANCING =============== 91701.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91701.7 LDB: ============= START OF LOAD BALANCING ============== 91702.1 LDB: Largest compute 98 load 0.046047 is 13.9% of average load 0.331615 LDB: Average compute 0.012481 is 3.8% of average load 0.331615 LDB: TIME 91702.1 LOAD: AVG 0.331615 MAX 0.367655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91702.1 LOAD: AVG 0.331615 MAX 0.367655 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91702.1 LOAD: AVG 0.331615 MAX 0.351337 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91702.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91702.1 PRESSURE: 48148500 13.9092 -38.7275 71.8228 -38.7275 -2.26485 68.3333 71.8228 68.3333 -234.775 GPRESSURE: 48148500 44.4425 -87.259 61.2827 -84.1727 36.3821 91.8178 67.0076 35.1971 -246.005 PRESSAVG: 48148500 31.5686 36.2588 -17.0197 36.2588 -10.0455 13.5563 -17.0197 13.5563 -7.02912 GPRESSAVG: 48148500 32.4073 35.2395 -15.932 33.3652 -7.53997 14.0044 -17.2241 14.8674 -7.0271 TIMING: 48148500 CPU: 91703.5, 0.0097591/step Wall: 91703.5, 0.0097591/step, 5.01916 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48148500 1902.3597 10438.8978 6848.9133 86.0416 -81201.0241 571.8725 0.0000 0.0000 24627.7454 -36725.1937 312.9726 -61352.9391 -36545.7840 311.3872 -74.3768 -55.0603 350668.5201 4.8314 5.9467 PRESSURE: 48149000 162.63 112.421 137.722 112.421 551.005 -303.175 137.722 -303.175 23.3136 GPRESSURE: 48149000 249.156 -28.3445 144.415 12.6994 535.841 -257.937 228.602 -213.323 -6.69185 PRESSAVG: 48149000 54.5004 49.0515 -9.5036 49.0515 -16.2625 -18.5805 -9.5036 -18.5805 -12.2392 GPRESSAVG: 48149000 55.7613 47.1757 -9.00207 49.2645 -17.2287 -18.296 -11.0947 -18.7562 -11.8927 TIMING: 48149000 CPU: 91708.3, 0.00967075/step Wall: 91708.3, 0.00967075/step, 4.97238 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48149000 1879.0035 10456.9084 6844.4538 85.3318 -81254.1352 521.1004 0.0000 0.0000 24418.6953 -37048.6420 310.3160 -61467.3373 -36874.9771 310.8149 245.6496 259.4353 349291.3453 8.6663 8.8800 PRESSURE: 48149500 157.766 531.221 -30.5617 531.221 -398.042 79.6789 -30.5617 79.6789 587.781 GPRESSURE: 48149500 168.37 616.785 15.5168 470.759 -386.644 23.9163 -119.975 -14.6176 615.584 PRESSAVG: 48149500 19.3149 51.4075 -32.7667 51.4075 -1.39201 23.9223 -32.7667 23.9223 -2.34828 GPRESSAVG: 48149500 18.6141 52.3099 -33.0471 50.7784 -1.29775 22.3657 -30.068 24.4521 0.178376 TIMING: 48149500 CPU: 91713.2, 0.00971597/step Wall: 91713.2, 0.00971597/step, 4.99428 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48149500 1909.1970 10539.6172 6850.1417 78.1570 -81346.2233 652.1721 0.0000 0.0000 24460.5635 -36856.3748 310.8480 -61316.9383 -36676.6057 311.7534 115.8349 132.4366 349732.0095 5.1915 5.8316 LDB: ============= START OF LOAD BALANCING ============== 91717.3 LDB: ============== END OF LOAD BALANCING =============== 91717.3 LDB: =============== DONE WITH MIGRATION ================ 91717.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91717.7 LDB: Largest compute 98 load 0.043859 is 13.2% of average load 0.332661 LDB: Average compute 0.012458 is 3.7% of average load 0.332661 LDB: TIME 91717.7 LOAD: AVG 0.332661 MAX 0.361235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91717.7 LOAD: AVG 0.332661 MAX 0.361235 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91717.7 LOAD: AVG 0.332661 MAX 0.351586 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91717.7 LDB: =============== DONE WITH MIGRATION ================ 91717.7 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 489.245 158.899 -323.677 158.899 -32.7438 -27.8783 -323.677 -27.8783 320.574 GPRESSURE: 48150000 581.711 181.002 -140.765 43.7435 102.327 37.4771 -287.548 -133.604 209.375 PRESSAVG: 48150000 16.352 56.0873 -38.5793 56.0873 -9.37894 24.2027 -38.5793 24.2027 14.7573 GPRESSAVG: 48150000 16.7488 56.1119 -37.3455 54.7572 -8.81937 26.6016 -39.1013 23.0816 13.4053 TIMING: 48150000 CPU: 91718, 0.0097205/step Wall: 91718, 0.0097205/step, 4.99526 hours remaining, 3952.136719 MB of memory 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 1880.8089 10492.9828 6887.5083 96.9675 -81640.4547 768.6474 0.0000 0.0000 24561.0002 -36952.5397 312.1244 -61513.5399 -36766.4439 310.7015 259.0251 297.8045 349916.7236 7.2434 7.1116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48150000 PRESSURE: 48150500 405.377 43.7058 83.8937 43.7058 -186.97 304.766 83.8937 304.766 -184.86 GPRESSURE: 48150500 584.338 -88.9093 125.165 -152.436 -265.026 245.136 4.67644 337.044 -160.698 PRESSAVG: 48150500 29.4097 54.1291 -13.5702 54.1291 10.0364 33.615 -13.5702 33.615 12.8081 GPRESSAVG: 48150500 29.5574 51.2757 -13.706 54.9098 8.06727 32.7401 -13.5597 32.0288 12.7513 TIMING: 48150500 CPU: 91722.9, 0.00968205/step Wall: 91722.9, 0.00968205/step, 4.97416 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48150500 1859.6726 10558.0147 6882.4411 79.9886 -81386.1481 599.6091 0.0000 0.0000 24425.9449 -36980.4771 310.4081 -61406.4220 -36810.2670 311.2038 11.1823 52.8714 349433.7890 17.4180 16.7920 PRESSURE: 48151000 325.478 49.1951 314.807 49.1951 147.019 -17.3996 314.807 -17.3996 217.942 GPRESSURE: 48151000 226.887 -43.8171 185.899 -78.9437 268.693 72.4901 290.311 -31.8168 248.256 PRESSAVG: 48151000 31.7076 60.2181 -5.24621 60.2181 -23.043 -8.46328 -5.24621 -8.46328 -23.6662 GPRESSAVG: 48151000 29.4746 60.1203 -5.77594 61.4181 -24.4831 -7.49329 -6.31882 -9.14503 -22.9976 TIMING: 48151000 CPU: 91727.7, 0.00968275/step Wall: 91727.7, 0.00968275/step, 4.97317 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48151000 1916.3745 10339.6026 6860.1791 88.2375 -81596.7802 666.8804 0.0000 0.0000 24638.2491 -37087.2571 313.1061 -61725.5062 -36897.4332 310.3049 230.1462 247.9454 350058.6589 -5.0005 -6.0020 LDB: ============= START OF LOAD BALANCING ============== 91732.8 LDB: ============== END OF LOAD BALANCING =============== 91732.8 LDB: =============== DONE WITH MIGRATION ================ 91732.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91733.2 LDB: Largest compute 91 load 0.043684 is 13.2% of average load 0.330624 LDB: Average compute 0.012486 is 3.8% of average load 0.330624 LDB: TIME 91733.2 LOAD: AVG 0.330624 MAX 0.360032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91733.2 LOAD: AVG 0.330624 MAX 0.360032 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91733.2 LOAD: AVG 0.330624 MAX 0.348288 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91733.2 LDB: =============== DONE WITH MIGRATION ================ 91733.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48151500 472.848 20.4228 -110.617 20.4228 313.575 200.417 -110.617 200.417 538.755 GPRESSURE: 48151500 497.081 -30.8066 -75.5318 -39.179 272.956 39.0495 -10.1665 238.54 603.419 PRESSAVG: 48151500 36.633 -40.4906 2.99948 -40.4906 -33.1292 -48.1346 2.99948 -48.1346 7.9252 GPRESSAVG: 48151500 37.8558 -40.4244 0.495438 -41.2152 -33.2874 -49.0287 3.0572 -50.3885 8.91636 TIMING: 48151500 CPU: 91732.5, 0.00968066/step Wall: 91732.5, 0.00968066/step, 4.97075 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48151500 1896.6375 10305.3569 6828.6482 87.8044 -81929.8371 948.3642 0.0000 0.0000 24402.5920 -37460.4340 310.1113 -61863.0260 -37277.7862 310.1681 441.7259 457.8186 350053.0680 3.8097 4.4949 PRESSURE: 48152000 291.332 -35.6245 188.488 -35.6245 204.969 63.9927 188.488 63.9927 570.474 GPRESSURE: 48152000 162.174 19.6869 113.145 -102.367 232.806 94.9955 68.3872 72.6822 674.628 PRESSAVG: 48152000 1.08774 -28.6489 -7.05644 -28.6489 21.9726 19.9242 -7.05644 19.9242 -29.3667 GPRESSAVG: 48152000 1.91929 -29.1278 -7.14206 -29.0547 22.3788 20.8722 -7.90589 21.6579 -28.8415 TIMING: 48152000 CPU: 91737.4, 0.00971319/step Wall: 91737.4, 0.00971319/step, 4.98611 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48152000 1862.0405 10407.1167 6861.9558 90.5714 -81827.0999 646.5139 0.0000 0.0000 24269.1287 -37689.7729 308.4152 -61958.9016 -37515.1661 308.2508 355.5913 356.5357 349003.4513 -2.1021 -1.5145 PRESSURE: 48152500 591.777 -71.4428 198.681 -71.4428 362.84 110.021 198.681 110.021 446.995 GPRESSURE: 48152500 645.262 42.7779 218.801 143.379 452.334 113.23 61.1703 224.088 353.505 PRESSAVG: 48152500 63.2512 -24.8628 -11.7031 -24.8628 -62.5174 -44.1689 -11.7031 -44.1689 -16.7936 GPRESSAVG: 48152500 63.5704 -26.5867 -11.0246 -23.9943 -60.324 -44.2276 -11.2752 -42.2413 -16.8624 TIMING: 48152500 CPU: 91742.3, 0.00973953/step Wall: 91742.3, 0.00973953/step, 4.99827 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48152500 1893.7168 10425.7285 6871.2434 93.0035 -81445.7078 658.9803 0.0000 0.0000 24464.6942 -37038.3412 310.9005 -61503.0354 -36847.9333 309.9486 467.2042 483.7001 350841.2565 -5.3533 -4.5387 LDB: ============= START OF LOAD BALANCING ============== 91748.3 LDB: ============== END OF LOAD BALANCING =============== 91748.3 LDB: =============== DONE WITH MIGRATION ================ 91748.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91748.7 LDB: Largest compute 2522 load 0.044237 is 13.4% of average load 0.329861 LDB: Average compute 0.012473 is 3.8% of average load 0.329861 LDB: TIME 91748.7 LOAD: AVG 0.329861 MAX 0.358698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91748.7 LOAD: AVG 0.329861 MAX 0.358698 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91748.7 LOAD: AVG 0.329861 MAX 0.349388 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91748.7 LDB: =============== DONE WITH MIGRATION ================ 91748.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48153000 6.66336 -82.4361 -334.711 -82.4361 -362.839 356.349 -334.711 356.349 -400.1 GPRESSURE: 48153000 79.9702 -111.339 -289.881 -105.185 -382.248 255.918 -224.932 294.37 -420.616 PRESSAVG: 48153000 91.1564 -36.0113 -33.13 -36.0113 -88.8862 34.3387 -33.13 34.3387 -4.94562 GPRESSAVG: 48153000 90.0728 -36.3182 -32.2632 -35.4265 -88.0855 32.8514 -33.4163 32.7817 -5.45778 TIMING: 48153000 CPU: 91747.1, 0.00971868/step Wall: 91747.1, 0.00971869/step, 4.98623 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48153000 1981.8192 10451.5508 6864.1654 107.0654 -81389.2392 538.5835 0.0000 0.0000 24477.4790 -36968.5759 311.0630 -61446.0549 -36799.9993 310.3680 -252.0918 -240.9646 350310.0699 -0.8918 -1.1568 PRESSURE: 48153500 481.578 2.00118 -201.947 2.00118 -88.7104 -82.3791 -201.947 -82.3791 5.87075 GPRESSURE: 48153500 489.242 -15.9345 -107.15 -188.371 -39.2824 -249.77 -155.756 -28.993 -27.4391 PRESSAVG: 48153500 82.3979 35.989 2.11562 35.989 -87.9517 -20.2791 2.11562 -20.2791 0.260933 GPRESSAVG: 48153500 81.3999 34.7036 2.30638 36.0663 -87.9144 -20.0405 1.23466 -21.185 -0.259276 TIMING: 48153500 CPU: 91751.9, 0.00965045/step Wall: 91751.9, 0.00965045/step, 4.94987 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48153500 1920.4357 10516.1536 6821.3346 85.4362 -81626.1265 697.0654 0.0000 0.0000 24457.8080 -37127.8929 310.8130 -61585.7010 -36955.2887 310.9197 132.9127 140.8401 349164.0320 -1.7643 -2.2579 PRESSURE: 48154000 -572.308 248.488 655.97 248.488 5.76658 22.4879 655.97 22.4879 -909.891 GPRESSURE: 48154000 -632.109 305.35 708.38 122.738 -15.4163 -50.9817 506.44 106.02 -769.415 PRESSAVG: 48154000 -1.81312 20.9275 26.6337 20.9275 -25.48 -0.358461 26.6337 -0.358461 -7.94588 GPRESSAVG: 48154000 0.0778857 20.2698 28.335 21.6547 -26.4855 0.612537 26.0767 -0.164822 -6.62351 TIMING: 48154000 CPU: 91756.8, 0.00964046/step Wall: 91756.8, 0.00964046/step, 4.94341 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48154000 1915.6191 10355.7193 6868.5771 101.3715 -81069.8224 357.7931 0.0000 0.0000 24366.6919 -37104.0504 309.6551 -61470.7423 -36925.1753 310.6020 -492.1440 -472.3134 349377.0968 -11.7463 -11.0104 PRESSURE: 48154500 88.2894 44.561 -1.32438 44.561 -115.707 21.1673 -1.32438 21.1673 367.286 GPRESSURE: 48154500 212.177 -20.5667 55.3152 -19.751 -56.169 54.586 41.8388 -8.32264 273.082 PRESSAVG: 48154500 24.4565 -44.352 87.0054 -44.352 51.3102 -19.7325 87.0054 -19.7325 12.632 GPRESSAVG: 48154500 23.928 -44.0018 86.1628 -44.1667 49.9521 -22.9837 85.2637 -20.7047 14.2154 TIMING: 48154500 CPU: 91761.6, 0.0096718/step Wall: 91761.6, 0.0096718/step, 4.95814 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48154500 1946.9217 10496.7126 6908.8680 98.5213 -81397.4616 682.2033 0.0000 0.0000 24253.1492 -37011.0853 308.2122 -61264.2345 -36841.0183 310.1738 113.2894 143.0299 349778.3991 29.4663 29.3652 LDB: ============= START OF LOAD BALANCING ============== 91763.8 LDB: ============== END OF LOAD BALANCING =============== 91763.8 LDB: =============== DONE WITH MIGRATION ================ 91763.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91764.2 LDB: Largest compute 2523 load 0.046821 is 14.2% of average load 0.329652 LDB: Average compute 0.012463 is 3.8% of average load 0.329652 LDB: TIME 91764.2 LOAD: AVG 0.329652 MAX 0.355949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91764.2 LOAD: AVG 0.329652 MAX 0.355949 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91764.2 LOAD: AVG 0.329652 MAX 0.347535 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91764.2 LDB: =============== DONE WITH MIGRATION ================ 91764.2 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 138.266 388.158 -173.026 388.158 -827.638 -258.535 -173.026 -258.535 -482.418 GPRESSURE: 48155000 127.608 251.751 -252.464 92.1394 -831.285 -190.103 -238.018 -189.284 -433.155 PRESSAVG: 48155000 -7.58355 6.17141 26.4437 6.17141 13.3948 -23.25 26.4437 -23.25 8.44365 GPRESSAVG: 48155000 -5.89112 6.39752 25.9364 7.18068 11.797 -23.0896 26.1858 -22.6234 9.01481 TIMING: 48155000 CPU: 91766.5, 0.00971425/step Wall: 91766.5, 0.00971425/step, 4.97855 hours remaining, 3952.136719 MB of memory 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 1933.2844 10331.4509 6876.1579 97.1451 -81516.5058 625.6057 0.0000 0.0000 24411.9608 -37240.9010 310.2304 -61652.8618 -37061.7567 310.1208 -390.5967 -378.9437 350932.7177 4.7516 4.9736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48155000 PRESSURE: 48155500 64.6361 204.724 -129.664 204.724 633.508 101.976 -129.664 101.976 -134.65 GPRESSURE: 48155500 210.252 156.439 -200.937 348.517 581.35 218.237 -323.436 110.558 -199.576 PRESSAVG: 48155500 -40.3091 -0.289951 -15.1942 -0.289951 30.6135 0.481032 -15.1942 0.481032 17.2054 GPRESSAVG: 48155500 -40.0196 1.00238 -13.7604 -1.5774 31.1779 -0.337191 -12.8451 -0.234694 17.0033 TIMING: 48155500 CPU: 91771.3, 0.00968093/step Wall: 91771.3, 0.00968093/step, 4.96013 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48155500 1896.9948 10470.9772 6883.2001 83.9214 -81702.9225 876.3217 0.0000 0.0000 24424.9846 -37066.5226 310.3959 -61491.5072 -36887.7496 309.5841 187.8314 197.3420 350462.9389 2.5033 2.7205 PRESSURE: 48156000 429.787 -40.469 224.663 -40.469 299.788 -252.621 224.663 -252.621 613.761 GPRESSURE: 48156000 465.665 45.3056 47.3216 76.5722 371.368 -350.945 0.618547 -312.393 523.783 PRESSAVG: 48156000 17.5068 2.55996 0.251192 2.55996 -16.4939 -34.8712 0.251192 -34.8712 0.979008 GPRESSAVG: 48156000 16.7919 3.36204 1.58017 2.95766 -16.5429 -34.0798 -1.23252 -33.7861 0.437528 TIMING: 48156000 CPU: 91776.1, 0.00969761/step Wall: 91776.1, 0.00969761/step, 4.96733 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48156000 1893.7460 10375.2491 6890.1708 84.3449 -81712.4388 825.5485 0.0000 0.0000 24702.5826 -36940.7970 313.9236 -61643.3795 -36757.4439 311.4346 447.7788 453.6052 350228.4387 0.6640 0.2289 LDB: ============= START OF LOAD BALANCING ============== 91779.3 LDB: ============== END OF LOAD BALANCING =============== 91779.3 LDB: =============== DONE WITH MIGRATION ================ 91779.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91779.7 LDB: Largest compute 2523 load 0.043582 is 13.2% of average load 0.329856 LDB: Average compute 0.012445 is 3.8% of average load 0.329856 LDB: TIME 91779.7 LOAD: AVG 0.329856 MAX 0.35299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91779.7 LOAD: AVG 0.329856 MAX 0.35299 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91779.7 LOAD: AVG 0.329856 MAX 0.349447 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91779.7 LDB: =============== DONE WITH MIGRATION ================ 91779.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48156500 332.33 -124.325 490.424 -124.325 629.185 35.312 490.424 35.312 192.847 GPRESSURE: 48156500 278.524 -211.591 451.667 72.1434 583.306 44.2197 462.015 -30.7007 245.855 PRESSAVG: 48156500 -23.1237 -3.35462 1.24038 -3.35462 6.00489 25.3078 1.24038 25.3078 -7.4068 GPRESSAVG: 48156500 -22.9237 -4.66684 3.7174 -4.24831 3.97867 22.2051 -0.586493 25.1413 -7.2084 TIMING: 48156500 CPU: 91781, 0.00973049/step Wall: 91781, 0.00973049/step, 4.98282 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48156500 1906.5269 10511.6711 6884.4186 100.1299 -81575.6781 706.5608 0.0000 0.0000 24573.3072 -36893.0636 312.2808 -61466.3707 -36715.5601 311.6626 384.7875 369.2284 349130.0025 -8.1752 -8.7178 PRESSURE: 48157000 -76.0212 462.892 69.3004 462.892 -127.502 80.9743 69.3004 80.9743 475.116 GPRESSURE: 48157000 -18.0254 356.231 -9.61448 536.818 -146.715 37.1641 -79.0352 47.078 532.703 PRESSAVG: 48157000 -54.2202 22.8852 38.5321 22.8852 63.0147 -25.3444 38.5321 -25.3444 -11.6472 GPRESSAVG: 48157000 -55.4408 23.0988 37.9653 21.4049 64.7861 -22.9208 40.0743 -23.7036 -14.2803 TIMING: 48157000 CPU: 91785.9, 0.00969543/step Wall: 91785.9, 0.00969543/step, 4.96352 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48157000 1897.3256 10550.7402 6917.8155 95.5721 -81501.7069 571.4879 0.0000 0.0000 24360.8288 -37107.9368 309.5806 -61468.7656 -36934.0341 310.5036 90.5309 122.6541 349171.9430 -0.9509 -1.6450 PRESSURE: 48157500 -19.0219 -171.655 -334.202 -171.655 -733.711 -62.7071 -334.202 -62.7071 312.184 GPRESSURE: 48157500 -84.8441 -153.033 -321.937 -29.3233 -638.926 25.4487 -486.207 61.2263 331.131 PRESSAVG: 48157500 -64.0997 22.0657 -41.9661 22.0657 38.0184 -12.8126 -41.9661 -12.8126 -8.38979 GPRESSAVG: 48157500 -61.9753 21.0566 -41.7314 23.2541 37.7957 -12.8347 -42.7605 -13.677 -8.67968 TIMING: 48157500 CPU: 91790.7, 0.00967579/step Wall: 91790.7, 0.00967579/step, 4.95212 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48157500 1869.9118 10553.0390 6959.8158 88.4993 -81766.7680 825.0510 0.0000 0.0000 24423.7480 -37046.7032 310.3802 -61470.4512 -36871.8141 310.7660 -146.8495 -130.8796 350334.1943 -11.4904 -10.9531 LDB: ============= START OF LOAD BALANCING ============== 91794.8 LDB: ============== END OF LOAD BALANCING =============== 91794.8 LDB: =============== DONE WITH MIGRATION ================ 91794.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91795.2 LDB: Largest compute 2523 load 0.044180 is 13.4% of average load 0.330603 LDB: Average compute 0.012471 is 3.8% of average load 0.330603 LDB: TIME 91795.2 LOAD: AVG 0.330603 MAX 0.354533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91795.2 LOAD: AVG 0.330603 MAX 0.354533 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91795.2 LOAD: AVG 0.330603 MAX 0.350101 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91795.2 LDB: =============== DONE WITH MIGRATION ================ 91795.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48158000 -386.889 -58.5752 288.611 -58.5752 -534.488 452.345 288.611 452.345 -509.926 GPRESSURE: 48158000 -490.214 -93.7238 234.454 -88.496 -568.455 462.21 132.63 134.389 -291.774 PRESSAVG: 48158000 -82.2909 -22.1468 -45.1203 -22.1468 30.2913 21.9572 -45.1203 21.9572 -11.7347 GPRESSAVG: 48158000 -84.4098 -22.7702 -46.4768 -19.8733 30.254 22.1725 -46.6843 22.1422 -10.4908 TIMING: 48158000 CPU: 91795.6, 0.00972407/step Wall: 91795.6, 0.00972407/step, 4.97548 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48158000 1937.6880 10460.7372 6905.6959 93.4142 -81341.0397 574.8276 0.0000 0.0000 24353.3265 -37015.3503 309.4852 -61368.6768 -36840.9929 311.5604 -477.1009 -450.1477 350647.4197 -21.2448 -21.5489 PRESSURE: 48158500 271.616 16.3875 261.365 16.3875 143.81 234.511 261.365 234.511 166.28 GPRESSURE: 48158500 227.72 18.3793 180.302 42.7002 105.907 296.044 232.989 7.60824 346.911 PRESSAVG: 48158500 51.4781 -9.0315 -50.2172 -9.0315 -31.7729 -58.0104 -50.2172 -58.0104 -13.1387 GPRESSAVG: 48158500 51.3636 -7.98174 -49.6329 -10.2376 -30.9579 -56.1649 -49.0405 -59.6812 -12.2273 TIMING: 48158500 CPU: 91800.4, 0.00970972/step Wall: 91800.4, 0.00970972/step, 4.96679 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48158500 1918.1994 10615.7027 6961.2126 100.3655 -81497.5031 768.1912 0.0000 0.0000 24599.3932 -36534.4385 312.6123 -61133.8317 -36363.0562 311.9831 193.9021 226.8458 350934.0009 2.1889 2.7261 PRESSURE: 48159000 17.3254 333.268 -146.228 333.268 -300.506 110.121 -146.228 110.121 -317.99 GPRESSURE: 48159000 54.6969 267.049 -117.051 276.268 -257.377 -9.71081 -80.9933 58.7554 -368.102 PRESSAVG: 48159000 -5.62178 25.8236 -0.285161 25.8236 -15.5457 20.2708 -0.285161 20.2708 11.5532 GPRESSAVG: 48159000 -3.0888 26.135 -0.163618 23.8516 -15.8229 17.5096 0.787585 22.3818 12.6508 TIMING: 48159000 CPU: 91805.3, 0.00974703/step Wall: 91805.3, 0.00974703/step, 4.98452 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48159000 1861.5026 10356.9405 6858.8676 95.4413 -81427.4044 567.4777 0.0000 0.0000 24692.9432 -36994.2314 313.8011 -61687.1746 -36822.4212 312.2755 -200.3902 -190.2605 350628.9631 -3.2048 -2.0870 LDB: ============= START OF LOAD BALANCING ============== 91810.4 LDB: ============== END OF LOAD BALANCING =============== 91810.4 LDB: =============== DONE WITH MIGRATION ================ 91810.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91810.8 LDB: Largest compute 2612 load 0.045293 is 13.6% of average load 0.331975 LDB: Average compute 0.012507 is 3.8% of average load 0.331975 LDB: TIME 91810.8 LOAD: AVG 0.331975 MAX 0.354084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91810.8 LOAD: AVG 0.331975 MAX 0.354084 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91810.8 LOAD: AVG 0.331975 MAX 0.350682 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91810.8 LDB: =============== DONE WITH MIGRATION ================ 91810.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48159500 564.114 -170.946 121.115 -170.946 -265.657 -129.468 121.115 -129.468 12.4724 GPRESSURE: 48159500 747.481 -73.0235 148.108 -235.945 -358.401 -195.821 184.393 -58.475 -52.6376 PRESSAVG: 48159500 66.7034 6.67585 -37.8154 6.67585 -27.8564 -10.6125 -37.8154 -10.6125 -20.6781 GPRESSAVG: 48159500 64.9729 6.56428 -38.3624 7.45679 -26.4709 -11.0787 -38.2996 -11.7352 -19.5037 TIMING: 48159500 CPU: 91810.2, 0.00974951/step Wall: 91810.2, 0.00974951/step, 4.98443 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48159500 1943.0466 10513.4603 6884.8695 87.8917 -81682.8583 719.6398 0.0000 0.0000 24383.8464 -37150.1041 309.8731 -61533.9504 -36972.1380 310.5724 103.6431 112.1475 347692.9914 6.0563 6.3328 WRITING COORDINATES TO DCD FILE AT STEP 48160000 WRITING COORDINATES TO RESTART FILE AT STEP 48160000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48160000 -164.456 -96.6165 94.2352 -96.6165 178.561 -138.41 94.2352 -138.41 -363.767 GPRESSURE: 48160000 -100.599 41.7357 -12.7056 -166.137 81.8655 -38.2565 217.647 -195.945 -288.197 PRESSAVG: 48160000 -27.9949 -36.6068 -32.8985 -36.6068 46.4817 34.8571 -32.8985 34.8571 17.6995 GPRESSAVG: 48160000 -28.047 -36.8458 -31.3746 -39.4548 46.6313 35.68 -34.3472 35.2059 15.8218 TIMING: 48160000 CPU: 91815.1, 0.00983109/step Wall: 91815.1, 0.00983109/step, 5.02478 hours remaining, 3952.136719 MB of memory 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 1932.6990 10373.9091 6946.6599 82.6862 -81424.9085 505.9597 0.0000 0.0000 24561.7308 -37021.2639 312.1337 -61582.9947 -36834.7757 310.4996 -116.5541 -102.3101 349210.5707 12.0621 11.4687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48160000 WRITING VELOCITIES TO RESTART FILE AT STEP 48160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48160500 -196.639 -93.7422 114.142 -93.7422 35.518 2.86742 114.142 2.86742 -39.6016 GPRESSURE: 48160500 -176.988 -147.637 84.6316 -127.936 138.782 -47.8528 60.0957 -5.21987 -49.753 PRESSAVG: 48160500 -34.5611 -37.6711 -6.15202 -37.6711 15.1904 18.1329 -6.15202 18.1329 -5.05413 GPRESSAVG: 48160500 -33.8245 -37.6876 -4.88543 -38.7219 15.1809 19.7946 -4.10222 17.0681 -4.71625 TIMING: 48160500 CPU: 91820, 0.00977844/step Wall: 91820, 0.00977844/step, 4.99651 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48160500 1946.9534 10362.0478 6885.4745 100.4583 -81369.7173 614.2815 0.0000 0.0000 24407.3497 -37053.1521 310.1718 -61460.5018 -36875.1626 310.6874 -66.9075 -29.3196 350172.5190 -8.1416 -7.7866 LDB: ============= START OF LOAD BALANCING ============== 91826.1 LDB: ============== END OF LOAD BALANCING =============== 91826.1 LDB: =============== DONE WITH MIGRATION ================ 91826.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91826.5 LDB: Largest compute 2614 load 0.040998 is 12.4% of average load 0.330577 LDB: Average compute 0.012460 is 3.8% of average load 0.330577 LDB: TIME 91826.5 LOAD: AVG 0.330577 MAX 0.351403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91826.5 LOAD: AVG 0.330577 MAX 0.351403 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91826.5 LOAD: AVG 0.330577 MAX 0.349851 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91826.5 LDB: =============== DONE WITH MIGRATION ================ 91826.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48161000 -623.842 124.248 -252.441 124.248 213.96 217.882 -252.441 217.882 389.172 GPRESSURE: 48161000 -535.244 -39.1471 -215.528 131.514 161.96 355.109 -200.555 215.217 381.575 PRESSAVG: 48161000 -33.1675 -49.254 -23.0825 -49.254 32.8411 3.00344 -23.0825 3.00344 9.2472 GPRESSAVG: 48161000 -32.4248 -50.054 -24.6002 -48.1606 32.385 3.32524 -22.347 3.99488 8.16381 TIMING: 48161000 CPU: 91824.9, 0.00982367/step Wall: 91824.9, 0.00982367/step, 5.01826 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48161000 1935.1854 10397.0485 6803.8970 91.9723 -81313.3654 439.4249 0.0000 0.0000 24243.2199 -37402.6174 308.0860 -61645.8373 -37221.9002 309.5891 -6.9033 2.7637 350319.4957 2.9736 2.7080 PRESSURE: 48161500 -566.967 129.363 -351.309 129.363 -399.245 56.8444 -351.309 56.8444 -624.326 GPRESSURE: 48161500 -512.255 -56.4092 -346.504 -65.2511 -430.227 145.775 -365.93 244.6 -517.155 PRESSAVG: 48161500 49.5848 -18.8868 -26.1657 -18.8868 -28.4098 -50.3851 -26.1657 -50.3851 6.38488 GPRESSAVG: 48161500 47.9994 -20.5722 -24.7638 -19.295 -28.6265 -52.146 -29.0184 -49.8185 6.54028 TIMING: 48161500 CPU: 91829.8, 0.0097972/step Wall: 91829.8, 0.0097972/step, 5.00337 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48161500 1859.8317 10349.1811 6926.9148 92.4681 -81082.5799 469.5432 0.0000 0.0000 24340.2635 -37044.3775 309.3192 -61384.6410 -36858.9923 310.1517 -530.1792 -486.5458 351189.4105 9.1866 8.6377 PRESSURE: 48162000 515.327 -52.1613 -219.122 -52.1613 351.558 21.0284 -219.122 21.0284 600.842 GPRESSURE: 48162000 600.755 -64.5924 -259.304 -35.985 333.011 108.335 11.4183 19.5535 639.247 PRESSAVG: 48162000 67.8656 37.6918 -49.0081 37.6918 -29.3634 21.3372 -49.0081 21.3372 -3.79327 GPRESSAVG: 48162000 66.2996 38.7704 -49.2326 36.2675 -28.8493 22.1051 -49.9482 22.2859 -4.69666 TIMING: 48162000 CPU: 91834.6, 0.00973407/step Wall: 91834.6, 0.00973407/step, 4.96978 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48162000 1864.5215 10564.7140 6902.3418 99.3498 -81382.5295 627.8946 0.0000 0.0000 24462.4734 -36861.2343 310.8723 -61323.7077 -36686.1536 311.0049 489.2422 524.3380 350196.3908 11.5697 10.9179 PRESSURE: 48162500 300.339 140.6 79.3368 140.6 159.111 -213.467 79.3368 -213.467 -101.919 GPRESSURE: 48162500 240.628 -8.46853 79.9439 159.025 38.4155 -97.1014 -80.4667 -176.095 121.309 PRESSAVG: 48162500 32.4947 -6.25969 -18.7193 -6.25969 -63.717 76.2559 -18.7193 76.2559 12.4926 GPRESSAVG: 48162500 32.5456 -6.13222 -19.6657 -6.822 -64.9928 77.0761 -17.2809 77.0818 12.9546 TIMING: 48162500 CPU: 91839.5, 0.00974065/step Wall: 91839.5, 0.00974065/step, 4.97179 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48162500 1851.5171 10469.5265 6906.4764 89.6128 -81600.2425 670.9665 0.0000 0.0000 24280.8538 -37331.2893 308.5642 -61612.1431 -37152.3681 309.9318 119.1767 133.4508 349716.5724 -6.2433 -6.4975 LDB: ============= START OF LOAD BALANCING ============== 91841.7 LDB: ============== END OF LOAD BALANCING =============== 91841.7 LDB: =============== DONE WITH MIGRATION ================ 91841.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91842.1 LDB: Largest compute 91 load 0.042134 is 12.7% of average load 0.331537 LDB: Average compute 0.012482 is 3.8% of average load 0.331537 LDB: TIME 91842.1 LOAD: AVG 0.331537 MAX 0.358144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91842.1 LOAD: AVG 0.331537 MAX 0.358144 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91842.1 LOAD: AVG 0.331537 MAX 0.350421 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91842.1 LDB: =============== DONE WITH MIGRATION ================ 91842.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48163000 -266.179 510.59 158.838 510.59 9.96155 -273.704 158.838 -273.704 -956.333 GPRESSURE: 48163000 -242.757 380.981 135.236 399.627 -6.14029 -218.953 48.6462 -217.677 -934.607 PRESSAVG: 48163000 9.65981 31.2864 -6.44372 31.2864 -6.48622 57.4732 -6.44372 57.4732 28.6065 GPRESSAVG: 48163000 8.22843 31.0908 -6.31408 30.2124 -5.89824 56.7975 -6.60777 58.3941 28.4761 TIMING: 48163000 CPU: 91844.4, 0.00975672/step Wall: 91844.4, 0.00975672/step, 4.97864 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48163000 1855.6090 10491.0811 6906.3206 82.8238 -81455.4683 509.9408 0.0000 0.0000 24211.5820 -37398.1111 307.6839 -61609.6931 -37225.2317 308.7261 -404.1836 -394.5014 349586.9706 10.5934 10.2688 PRESSURE: 48163500 9.23367 76.0986 155.108 76.0986 132.365 -400.301 155.108 -400.301 -70.4633 GPRESSURE: 48163500 37.1505 -68.0861 -4.74314 -81.0631 79.6817 -454.819 347.07 -328.211 -1.32572 PRESSAVG: 48163500 -7.07867 4.34855 -14.8054 4.34855 42.6504 87.6998 -14.8054 87.6998 12.9826 GPRESSAVG: 48163500 -6.89812 5.50067 -16.2935 4.72293 42.6789 86.4079 -15.5314 84.9235 12.0162 TIMING: 48163500 CPU: 91849.2, 0.00970059/step Wall: 91849.2, 0.00970059/step, 4.94865 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48163500 1949.3818 10396.4440 6877.1189 94.5512 -81380.2147 552.2808 0.0000 0.0000 24335.8249 -37174.6132 309.2628 -61510.4380 -37000.7859 310.4994 23.7116 38.5022 348964.5234 16.1848 15.9323 PRESSURE: 48164000 -282.323 -251.173 84.8267 -251.173 30.8824 -78.7636 84.8267 -78.7636 455.396 GPRESSURE: 48164000 -248.608 -164.627 -45.3518 -398.042 83.7503 14.2986 195.82 -28.7386 464.967 PRESSAVG: 48164000 -30.4479 17.4695 20.992 17.4695 42.5284 51.8998 20.992 51.8998 16.6858 GPRESSAVG: 48164000 -30.7096 16.862 20.975 15.9079 42.8085 52.8013 19.53 55.3851 16.8997 TIMING: 48164000 CPU: 91854.1, 0.00972612/step Wall: 91854.1, 0.00972612/step, 4.96032 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48164000 1911.9496 10522.8664 6889.0573 90.9153 -81449.3161 699.8612 0.0000 0.0000 24261.2131 -37073.4532 308.3147 -61334.6663 -36893.2764 310.2021 67.9851 100.0367 351395.3291 9.5887 9.6662 LDB: ============= START OF LOAD BALANCING ============== 91857.3 LDB: ============== END OF LOAD BALANCING =============== 91857.3 LDB: =============== DONE WITH MIGRATION ================ 91857.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91857.7 LDB: Largest compute 91 load 0.042622 is 12.9% of average load 0.330309 LDB: Average compute 0.012481 is 3.8% of average load 0.330309 LDB: TIME 91857.7 LOAD: AVG 0.330309 MAX 0.356839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91857.7 LOAD: AVG 0.330309 MAX 0.356839 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91857.7 LOAD: AVG 0.330309 MAX 0.34882 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91857.7 LDB: =============== DONE WITH MIGRATION ================ 91857.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48164500 -11.4221 372.332 -42.8465 372.332 -178.888 -218.913 -42.8465 -218.913 -29.8912 GPRESSURE: 48164500 26.5706 12.869 -18.8108 292.272 -119.802 -271.135 -133.591 -303.274 -32.0215 PRESSAVG: 48164500 14.6687 -18.293 12.0412 -18.293 37.529 8.79545 12.0412 8.79545 35.1944 GPRESSAVG: 48164500 13.722 -18.4058 10.7877 -17.1267 37.2998 8.22585 12.4581 7.33261 36.7797 TIMING: 48164500 CPU: 91859, 0.00972459/step Wall: 91859, 0.00972459/step, 4.95819 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48164500 1936.5407 10480.3724 6884.2450 86.3576 -81341.2644 723.3649 0.0000 0.0000 24254.0789 -36976.3048 308.2240 -61230.3837 -36795.7321 310.4376 -73.4005 -41.7510 350517.2847 29.1307 29.2672 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 -219.843 62.186 -134.581 62.186 593.97 227.541 -134.581 227.541 220.985 GPRESSURE: 48165000 -88.9145 51.7553 10.9924 30.062 516.53 230.339 -55.9288 169.161 208.02 PRESSAVG: 48165000 -24.4732 -27.4623 -42.5361 -27.4623 33.7676 16.0147 -42.5361 16.0147 2.23674 GPRESSAVG: 48165000 -25.723 -27.297 -43.1226 -29.1701 32.9767 16.2032 -41.2255 15.3569 3.21777 TIMING: 48165000 CPU: 91863.8, 0.00975784/step Wall: 91863.8, 0.00975784/step, 4.97379 hours remaining, 3952.136719 MB of memory 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 1913.7452 10402.5431 6885.9264 95.1784 -81419.6939 639.4804 0.0000 0.0000 24391.5352 -37091.2852 309.9708 -61482.8204 -36920.1258 310.3886 198.3706 211.8784 349067.9990 3.8437 3.4905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48165000 PRESSURE: 48165500 -59.456 -238.026 550.851 -238.026 197.29 -136.574 550.851 -136.574 -68.3298 GPRESSURE: 48165500 -216.429 -227.947 415.119 -235.849 254.845 -49.4362 502.628 -310.937 123.098 PRESSAVG: 48165500 -78.2039 -17.6171 31.2572 -17.6171 37.6703 11.9553 31.2572 11.9553 4.86215 GPRESSAVG: 48165500 -77.0898 -14.4085 32.6758 -15.8147 37.6875 12.3245 31.4334 13.8184 2.88239 TIMING: 48165500 CPU: 91868.7, 0.00975488/step Wall: 91868.7, 0.00975488/step, 4.97092 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48165500 1904.8029 10355.7614 6910.1221 82.7157 -81326.3866 654.2667 0.0000 0.0000 24454.3488 -36964.3692 310.7690 -61418.7180 -36786.0877 310.4808 23.1682 53.8382 349466.1162 -11.8905 -12.1733 LDB: ============= START OF LOAD BALANCING ============== 91872.9 LDB: ============== END OF LOAD BALANCING =============== 91872.9 LDB: =============== DONE WITH MIGRATION ================ 91872.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91873.3 LDB: Largest compute 2612 load 0.042287 is 12.8% of average load 0.331298 LDB: Average compute 0.012495 is 3.8% of average load 0.331298 LDB: TIME 91873.3 LOAD: AVG 0.331298 MAX 0.354302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91873.3 LOAD: AVG 0.331298 MAX 0.354302 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91873.3 LOAD: AVG 0.331298 MAX 0.350369 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91873.3 LDB: =============== DONE WITH MIGRATION ================ 91873.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48166000 -375.455 -133.411 177.764 -133.411 -261.13 -118.292 177.764 -118.292 -327.979 GPRESSURE: 48166000 -506.399 98.9521 75.8774 4.55186 -140.321 -163.721 200.069 -64.2926 -257.732 PRESSAVG: 48166000 36.3103 -57.4254 18.4729 -57.4254 32.5662 -10.2102 18.4729 -10.2102 23.7454 GPRESSAVG: 48166000 35.9098 -58.2632 16.8316 -58.2891 32.75 -9.13647 19.4126 -7.65948 23.3087 TIMING: 48166000 CPU: 91873.6, 0.00977579/step Wall: 91873.6, 0.00977579/step, 4.98022 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48166000 1922.2192 10392.8449 6901.1326 91.0865 -81297.3075 493.1990 0.0000 0.0000 24370.7102 -37126.1151 309.7062 -61496.8252 -36951.4599 310.2883 -321.5213 -301.4840 350113.7703 30.8740 30.6562 PRESSURE: 48166500 -208.48 -28.3088 280.969 -28.3088 -104.32 -29.3912 280.969 -29.3912 -379.773 GPRESSURE: 48166500 -228.699 -77.4033 240.936 -248.243 -163.628 -68.9242 87.1939 185.744 -244.071 PRESSAVG: 48166500 -71.7175 -38.4665 33.3505 -38.4665 17.5986 -1.26356 33.3505 -1.26356 -4.27678 GPRESSAVG: 48166500 -70.6421 -35.6475 31.9713 -38.3432 17.0789 -3.52015 32.2752 -0.325469 -2.50188 TIMING: 48166500 CPU: 91878.5, 0.00975458/step Wall: 91878.5, 0.00975458/step, 4.96806 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48166500 1865.5661 10392.1357 6870.4661 78.9843 -81066.5987 454.8080 0.0000 0.0000 24166.6257 -37238.0129 307.1126 -61404.6386 -37068.5695 309.7093 -230.8575 -212.1327 351052.2618 -19.4652 -18.6884 PRESSURE: 48167000 -112.074 -45.9138 284.115 -45.9138 178.736 225.402 284.115 225.402 -35.7757 GPRESSURE: 48167000 -170.273 -78.9505 275.722 -75.0561 228.439 245.707 303.811 237.606 35.0474 PRESSAVG: 48167000 -30.2986 -12.6758 4.30441 -12.6758 25.4001 63.7826 4.30441 63.7826 21.0955 GPRESSAVG: 48167000 -28.7885 -12.2668 4.09562 -12.4266 26.2415 64.4661 4.92113 65.5603 20.4829 TIMING: 48167000 CPU: 91883.4, 0.00982973/step Wall: 91883.4, 0.00982973/step, 5.00497 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48167000 1886.6456 10315.7512 6851.6594 102.5730 -81436.4020 670.6299 0.0000 0.0000 24266.9237 -37342.2192 308.3872 -61609.1429 -37170.5222 309.2993 10.2954 31.0712 350154.0046 5.3990 5.9786 LDB: ============= START OF LOAD BALANCING ============== 91888.5 LDB: ============== END OF LOAD BALANCING =============== 91888.5 LDB: =============== DONE WITH MIGRATION ================ 91888.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91888.9 LDB: Largest compute 2612 load 0.045713 is 13.8% of average load 0.331616 LDB: Average compute 0.012460 is 3.8% of average load 0.331616 LDB: TIME 91888.9 LOAD: AVG 0.331616 MAX 0.359189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91888.9 LOAD: AVG 0.331616 MAX 0.359189 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91888.9 LOAD: AVG 0.331616 MAX 0.351309 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91888.9 LDB: =============== DONE WITH MIGRATION ================ 91888.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48167500 -312.994 4.93312 171.975 4.93312 -270.618 316.034 171.975 316.034 -32.2624 GPRESSURE: 48167500 -410.719 -84.4711 260.416 -7.78174 -160.667 307.267 148.025 303.37 -1.26495 PRESSAVG: 48167500 7.99156 17.3623 78.0277 17.3623 -25.8701 34.0266 78.0277 34.0266 12.8173 GPRESSAVG: 48167500 7.47712 16.4167 79.3444 15.5622 -25.6575 32.6255 77.1158 33.6237 12.7838 TIMING: 48167500 CPU: 91888.3, 0.0098196/step Wall: 91888.3, 0.0098196/step, 4.99845 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48167500 1913.4731 10437.7903 6870.4564 103.9098 -81618.1007 771.0126 0.0000 0.0000 24163.7253 -37357.7332 307.0758 -61521.4585 -37183.8052 309.0783 -205.2913 -190.8837 350804.2882 -1.6871 -1.7989 PRESSURE: 48168000 -487.937 -409.376 149.939 -409.376 -302.429 -269.309 149.939 -269.309 93.6525 GPRESSURE: 48168000 -467.839 -319.752 78.2147 -411.223 -214.351 -294.519 35.9065 -360.749 31.1443 PRESSAVG: 48168000 -41.8258 -70.1651 76.1377 -70.1651 20.4134 -11.9802 76.1377 -11.9802 13.4434 GPRESSAVG: 48168000 -40.366 -70.6593 75.956 -69.9874 19.4763 -11.6554 76.5888 -13.2804 12.6113 TIMING: 48168000 CPU: 91893.2, 0.00975629/step Wall: 91893.2, 0.00975629/step, 4.96487 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48168000 1917.8821 10423.6065 6925.5615 84.8563 -81203.5866 628.0061 0.0000 0.0000 24094.0162 -37129.6578 306.1899 -61223.6741 -36947.0059 309.2612 -232.2377 -217.0153 351872.5465 -2.6563 -2.7595 PRESSURE: 48168500 492.417 267.178 -311.686 267.178 285.763 -38.5174 -311.686 -38.5174 -339.875 GPRESSURE: 48168500 372.704 336.608 -363.879 481.497 353.661 -4.82946 -313.336 -79.8722 -197.748 PRESSAVG: 48168500 26.8303 -43.6994 -37.1758 -43.6994 -23.2889 -38.9706 -37.1758 -38.9706 -18.6451 GPRESSAVG: 48168500 27.3493 -45.8591 -35.889 -42.2618 -23.0498 -38.7763 -36.031 -40.6567 -17.8653 TIMING: 48168500 CPU: 91898.1, 0.00975223/step Wall: 91898.1, 0.00975223/step, 4.96145 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48168500 1946.9351 10571.9214 6937.8975 103.6665 -81607.3791 903.7333 0.0000 0.0000 24361.8282 -36781.3972 309.5933 -61143.2254 -36613.1947 310.9357 146.1018 176.2057 350041.0140 -5.0346 -4.5219 LDB: ============= START OF LOAD BALANCING ============== 91904.1 LDB: ============== END OF LOAD BALANCING =============== 91904.1 LDB: =============== DONE WITH MIGRATION ================ 91904.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91904.5 LDB: Largest compute 91 load 0.044782 is 13.6% of average load 0.329444 LDB: Average compute 0.012401 is 3.8% of average load 0.329444 LDB: TIME 91904.5 LOAD: AVG 0.329444 MAX 0.357007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91904.5 LOAD: AVG 0.329444 MAX 0.357007 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91904.5 LOAD: AVG 0.329444 MAX 0.347938 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91904.5 LDB: =============== DONE WITH MIGRATION ================ 91904.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48169000 421.995 341.456 182.32 341.456 43.5958 -200.714 182.32 -200.714 -309.586 GPRESSURE: 48169000 467.651 256.609 45.0539 266.667 -145.926 -21.9643 89.2461 -104.515 -144.929 PRESSAVG: 48169000 -25.5414 32.1354 36.2912 32.1354 11.3322 -24.4633 36.2912 -24.4633 20.1019 GPRESSAVG: 48169000 -27.343 31.7713 35.5836 33.1286 11.1287 -23.6754 36.1943 -24.8901 19.7734 TIMING: 48169000 CPU: 91902.9, 0.00969098/step Wall: 91902.9, 0.00969098/step, 4.92894 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48169000 1827.5929 10287.8500 6916.6286 107.4515 -81598.7225 763.9320 0.0000 0.0000 24427.6268 -37267.6407 310.4295 -61695.2675 -37092.4302 311.1849 52.0018 58.9319 350921.0241 1.9643 1.1863 PRESSURE: 48169500 390.712 -143.075 -112.017 -143.075 311.545 -3.55867 -112.017 -3.55867 27.8502 GPRESSURE: 48169500 310.495 -14.7495 -136.399 -254.882 361.21 43.5882 -157.522 -20.8301 133.479 PRESSAVG: 48169500 -10.0214 48.0124 74.5618 48.0124 19.7121 -66.6401 74.5618 -66.6401 -2.2552 GPRESSAVG: 48169500 -11.0763 49.1203 72.3104 49.2937 19.9516 -65.5281 74.2382 -68.3211 -5.08542 TIMING: 48169500 CPU: 91907.8, 0.0096772/step Wall: 91907.8, 0.0096772/step, 4.92059 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48169500 1918.8916 10398.1618 6844.2418 80.9708 -81495.6733 746.5696 0.0000 0.0000 24198.0566 -37308.7812 307.5121 -61506.8378 -37128.0058 308.7342 243.3690 268.3947 350746.2096 2.4785 1.2633 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 -64.708 243.592 176.978 243.592 305.412 92.1628 176.978 92.1628 -122.154 GPRESSURE: 48170000 125.564 152.018 305.817 228.472 238.227 -109.152 122.416 51.0614 -198.169 PRESSAVG: 48170000 -38.847 -24.5957 0.617199 -24.5957 62.4568 -65.1929 0.617199 -65.1929 19.5128 GPRESSAVG: 48170000 -37.562 -25.3526 1.62678 -26.7181 62.6779 -65.2057 -0.292589 -66.2041 19.7583 TIMING: 48170000 CPU: 91912.6, 0.00976246/step Wall: 91912.6, 0.00976246/step, 4.96259 hours remaining, 3952.136719 MB of memory 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 1865.5888 10432.4102 6850.7342 90.4118 -81482.0815 621.4424 0.0000 0.0000 24436.6492 -37184.8449 310.5441 -61621.4942 -37000.7483 308.8605 39.5165 55.2073 350459.4462 14.3742 14.9581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48170000 PRESSURE: 48170500 95.1948 -16.7496 -7.22893 -16.7496 386.963 286.369 -7.22894 286.369 236.582 GPRESSURE: 48170500 -33.0595 -198.788 44.1257 -88.6537 432.899 137.167 -114.535 422.933 403.715 PRESSAVG: 48170500 -42.725 -23.8365 -18.2292 -23.8365 28.2533 -3.54663 -18.2292 -3.54663 14.4944 GPRESSAVG: 48170500 -43.0416 -23.1547 -20.1921 -24.8732 29.1162 -1.78713 -20.544 -5.46402 14.9009 TIMING: 48170500 CPU: 91917.6, 0.00984503/step Wall: 91917.6, 0.00984503/step, 5.00319 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48170500 1851.5545 10400.7200 6885.7335 88.5084 -81303.9347 690.0628 0.0000 0.0000 24447.0011 -36940.3544 310.6757 -61387.3555 -36758.8146 308.7122 239.5801 267.8514 349477.8375 0.0076 0.3251 LDB: ============= START OF LOAD BALANCING ============== 91919.7 LDB: ============== END OF LOAD BALANCING =============== 91919.7 LDB: =============== DONE WITH MIGRATION ================ 91919.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91920.1 LDB: Largest compute 91 load 0.043546 is 13.1% of average load 0.331155 LDB: Average compute 0.012473 is 3.8% of average load 0.331155 LDB: TIME 91920.1 LOAD: AVG 0.331155 MAX 0.354373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91920.1 LOAD: AVG 0.331155 MAX 0.354373 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91920.1 LOAD: AVG 0.331155 MAX 0.349451 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91920.1 LDB: =============== DONE WITH MIGRATION ================ 91920.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48171000 -577.039 -11.4625 189.158 -11.4625 36.2091 -19.1299 189.158 -19.1299 191.353 GPRESSURE: 48171000 -439.684 -220.972 130.677 47.3921 38.6275 28.3276 271.081 -38.9379 146.914 PRESSAVG: 48171000 -104.578 -51.0721 -50.1591 -51.0721 3.44688 5.45584 -50.1591 5.45584 -16.331 GPRESSAVG: 48171000 -104.868 -52.3758 -49.6828 -50.247 3.59573 6.25172 -49.4822 6.0986 -17.1896 TIMING: 48171000 CPU: 91922.5, 0.00982084/step Wall: 91922.5, 0.00982084/step, 4.98953 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48171000 1912.8729 10407.8032 6828.0780 79.8428 -81400.4330 628.0726 0.0000 0.0000 24521.9675 -37021.7960 311.6284 -61543.7635 -36846.7286 310.1313 -116.4924 -84.7141 350902.0856 -39.1539 -39.4871 PRESSURE: 48171500 -374.824 -25.9618 -126.493 -25.9618 -390.256 -132.497 -126.493 -132.497 -268.393 GPRESSURE: 48171500 -330.279 -92.5862 -45.2198 8.87498 -440.819 -43.3537 -23.8145 -150.863 -253.564 PRESSAVG: 48171500 -35.4158 -59.833 1.44667 -59.833 62.2626 -13.0665 1.44667 -13.0665 -24.9724 GPRESSAVG: 48171500 -34.9321 -59.1369 3.09189 -59.3729 62.5736 -12.8878 1.64059 -11.0993 -24.299 TIMING: 48171500 CPU: 91927.3, 0.00972313/step Wall: 91927.3, 0.00972313/step, 4.93854 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48171500 1921.4505 10462.3144 6810.8146 98.0088 -81793.7817 857.4779 0.0000 0.0000 24549.7042 -37094.0114 311.9808 -61643.7156 -36917.6157 309.7258 -344.4912 -341.5541 351216.4192 0.6248 1.1142 PRESSURE: 48172000 -175.779 -251.123 -112.725 -251.123 -308.948 487.07 -112.725 487.07 165.797 GPRESSURE: 48172000 -264.196 -179.903 -136.124 5.98192 -266.12 352.864 86.4179 608.839 291.65 PRESSAVG: 48172000 -18.6438 -82.4519 -47.2248 -82.4519 50.971 -24.865 -47.2248 -24.865 -9.02521 GPRESSAVG: 48172000 -19.213 -83.6222 -45.3282 -82.5138 51.4997 -26.4719 -50.2974 -26.1165 -8.85664 TIMING: 48172000 CPU: 91932.2, 0.00967862/step Wall: 91932.2, 0.00967862/step, 4.91459 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48172000 1970.8584 10486.4694 6888.7096 83.5684 -81354.4228 576.2352 0.0000 0.0000 24349.1614 -36999.4204 309.4323 -61348.5818 -36817.7654 310.5619 -106.3100 -79.5551 349809.3319 7.7674 7.8100 LDB: ============= START OF LOAD BALANCING ============== 91935.3 LDB: ============== END OF LOAD BALANCING =============== 91935.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 91935.3 LDB: ============= START OF LOAD BALANCING ============== 91935.7 LDB: Largest compute 2612 load 0.043028 is 13.0% of average load 0.331436 LDB: Average compute 0.012493 is 3.8% of average load 0.331436 LDB: TIME 91935.7 LOAD: AVG 0.331436 MAX 0.35155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91935.7 LOAD: AVG 0.331436 MAX 0.35155 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91935.7 LOAD: AVG 0.331436 MAX 0.350025 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91935.7 LDB: =============== DONE WITH MIGRATION ================ 91935.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48172500 -41.1372 259.665 280.984 259.665 -426.04 -154.718 280.984 -154.718 -212.63 GPRESSURE: 48172500 -14.8693 109.89 206.685 267.603 -390.063 -199.833 218.234 -70.4916 -209.961 PRESSAVG: 48172500 -73.3357 12.5037 -56.3105 12.5037 25.5796 17.1747 -56.3105 17.1747 12.888 GPRESSAVG: 48172500 -72.4647 11.9779 -58.1945 12.3194 27.4999 18.4087 -52.9282 19.0424 11.98 TIMING: 48172500 CPU: 91937.1, 0.00980115/step Wall: 91937.1, 0.00980115/step, 4.97544 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48172500 1949.4107 10579.8625 6894.8147 99.5263 -81477.9559 611.6201 0.0000 0.0000 24301.6633 -37041.0584 308.8287 -61342.7217 -36871.7970 310.0983 -226.6026 -204.9643 350429.0358 -11.6227 -10.9949 PRESSURE: 48173000 -260.215 197.28 220.858 197.28 301.633 -0.13386 220.858 -0.13386 198.741 GPRESSURE: 48173000 -196.117 -19.0902 254.571 263.889 234.444 -100.016 124.308 -182.791 205.78 PRESSAVG: 48173000 -12.5469 8.62231 -43.7622 8.62231 55.7306 7.87691 -43.7622 7.87691 20.9765 GPRESSAVG: 48173000 -12.305 8.52933 -43.7654 10.6671 54.4086 4.97204 -44.5109 6.41518 22.2802 TIMING: 48173000 CPU: 91942, 0.00980408/step Wall: 91942, 0.00980408/step, 4.97557 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48173000 1932.9352 10488.2032 6943.6416 81.8436 -81544.5578 864.1499 0.0000 0.0000 24291.4069 -36942.3773 308.6984 -61233.7842 -36768.2719 310.0281 80.0529 81.3692 350599.3511 21.3867 21.4613 PRESSURE: 48173500 33.3371 166.973 -440.922 166.973 -238.446 -50.3569 -440.922 -50.3569 -497.203 GPRESSURE: 48173500 40.4304 153.551 -345.787 324.953 -254.779 -155.749 -472.461 -164.402 -453.914 PRESSAVG: 48173500 10.7616 -40.4422 -19.362 -40.4422 8.34709 27.9667 -19.362 27.9667 -19.9175 GPRESSAVG: 48173500 10.3091 -39.1693 -19.2387 -40.498 7.71205 29.2413 -19.6116 27.577 -21.6012 TIMING: 48173500 CPU: 91946.9, 0.00981411/step Wall: 91946.9, 0.0098141/step, 4.97929 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48173500 1964.0135 10481.8477 6850.8910 82.6868 -81374.1044 680.7671 0.0000 0.0000 24247.3614 -37066.5370 308.1386 -61313.8984 -36887.3541 310.2955 -234.1041 -222.7542 350519.2753 -0.2696 -1.1934 LDB: ============= START OF LOAD BALANCING ============== 91951 LDB: ============== END OF LOAD BALANCING =============== 91951 LDB: =============== DONE WITH MIGRATION ================ 91951 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91951.4 LDB: Largest compute 2612 load 0.044108 is 13.3% of average load 0.331102 LDB: Average compute 0.012471 is 3.8% of average load 0.331102 LDB: TIME 91951.4 LOAD: AVG 0.331102 MAX 0.363144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91951.4 LOAD: AVG 0.331102 MAX 0.363144 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91951.4 LOAD: AVG 0.331102 MAX 0.350599 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91951.4 LDB: =============== DONE WITH MIGRATION ================ 91951.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48174000 -96.9317 -22.2465 4.93096 -22.2465 345.11 285.264 4.93096 285.264 -145.613 GPRESSURE: 48174000 90.3749 -76.1305 67.6479 186.552 414.855 303.248 359.574 104.731 -281.924 PRESSAVG: 48174000 -11.7255 18.3003 -27.058 18.3003 45.8331 15.4698 -27.058 15.4698 -10.942 GPRESSAVG: 48174000 -12.5197 19.0593 -25.4929 18.0074 45.9687 14.7576 -27.231 15.9355 -10.8592 TIMING: 48174000 CPU: 91951.8, 0.00982589/step Wall: 91951.8, 0.00982589/step, 4.98391 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48174000 1980.6822 10311.4390 6840.1337 97.7851 -81356.3368 732.4895 0.0000 0.0000 24219.5844 -37174.2229 307.7856 -61393.8073 -36999.8701 309.5704 34.1886 74.4352 350747.9634 7.7219 7.5299 PRESSURE: 48174500 -215.35 -71.8154 -141.682 -71.8154 -340.663 -212.682 -141.682 -212.682 -483.901 GPRESSURE: 48174500 -202.389 -225.314 -17.0627 16.3656 -301.087 -265.926 -250.219 -185.173 -508.838 PRESSAVG: 48174500 -4.40199 36.5664 -21.5728 36.5664 30.8469 25.3017 -21.5728 25.3017 -5.58337 GPRESSAVG: 48174500 -5.2084 34.0843 -21.3449 35.8309 29.9626 26.3342 -21.9053 23.9945 -3.13122 TIMING: 48174500 CPU: 91956.7, 0.00982635/step Wall: 91956.7, 0.00982635/step, 4.98278 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48174500 1882.1346 10461.1571 6822.0417 92.6487 -81685.7409 741.9930 0.0000 0.0000 24243.7165 -37442.0492 308.0923 -61685.7658 -37263.9428 309.5188 -346.6377 -337.4379 350907.5640 6.9539 7.2077 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 54.2344 225.169 115.8 225.169 75.1598 41.8563 115.8 41.8563 476.317 GPRESSURE: 48175000 90.8572 157.004 -41.5789 290.177 278.972 -48.1896 189.564 -67.4167 265.069 PRESSAVG: 48175000 30.1729 53.5759 11.1136 53.5759 -36.3178 1.6111 11.1136 1.6111 -2.05997 GPRESSAVG: 48175000 32.6284 53.7674 11.4246 54.4755 -37.0384 3.46522 11.7777 1.78093 -2.7577 TIMING: 48175000 CPU: 91961.7, 0.00995503/step Wall: 91961.7, 0.00995503/step, 5.04665 hours remaining, 3952.136719 MB of memory 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 1853.2970 10464.5867 6862.1047 88.5548 -81604.6185 838.8977 0.0000 0.0000 24212.8950 -37284.2824 307.7006 -61497.1775 -37096.8784 308.3555 201.9037 211.6328 351505.3533 -2.7350 -2.3892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48175000 LDB: ============= START OF LOAD BALANCING ============== 91966.9 LDB: ============== END OF LOAD BALANCING =============== 91966.9 LDB: =============== DONE WITH MIGRATION ================ 91966.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91967.2 LDB: Largest compute 2612 load 0.044209 is 13.4% of average load 0.330503 LDB: Average compute 0.012488 is 3.8% of average load 0.330503 LDB: TIME 91967.2 LOAD: AVG 0.330503 MAX 0.359334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91967.3 LOAD: AVG 0.330503 MAX 0.359334 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91967.3 LOAD: AVG 0.330503 MAX 0.34885 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91967.3 LDB: =============== DONE WITH MIGRATION ================ 91967.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48175500 -247.05 13.5641 217.111 13.5641 -35.6417 -315.427 217.111 -315.427 -535.798 GPRESSURE: 48175500 -44.156 -2.87732 178.702 72.6533 -120.31 -348.506 278.63 -176.849 -545.627 PRESSAVG: 48175500 -0.207924 43.5175 -9.36835 43.5175 61.5579 -23.9061 -9.36835 -23.9061 20.1164 GPRESSAVG: 48175500 -0.467435 43.4941 -10.0983 42.558 60.6456 -24.3529 -8.08913 -20.4888 21.289 TIMING: 48175500 CPU: 91966.6, 0.00990619/step Wall: 91966.6, 0.00990619/step, 5.02051 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48175500 1944.1455 10402.5874 6844.5857 98.6738 -81707.5973 796.1240 0.0000 0.0000 24232.4144 -37389.0664 307.9487 -61621.4809 -37210.3406 308.9577 -272.8298 -236.6978 350294.1291 27.1554 27.1557 PRESSURE: 48176000 -697.771 244.249 -343.404 244.249 -81.0511 -149.306 -343.404 -149.306 -278.504 GPRESSURE: 48176000 -648.732 121.21 -263.646 257.084 -24.1407 -167.964 -333.674 -94.2694 -380.167 PRESSAVG: 48176000 -73.9348 49.9603 -20.7055 49.9603 5.26118 -28.552 -20.7055 -28.552 0.645305 GPRESSAVG: 48176000 -72.4978 49.2133 -19.6831 52.279 6.84014 -29.041 -19.9261 -27.7578 1.69465 TIMING: 48176000 CPU: 91971.5, 0.00968052/step Wall: 91971.5, 0.00968052/step, 4.9048 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48176000 1890.0949 10455.3412 6864.5460 85.9501 -81539.8201 673.9942 0.0000 0.0000 24359.9503 -37209.9434 309.5694 -61569.8937 -37033.1013 309.3500 -352.4420 -351.0131 351742.8129 -22.6761 -21.3210 PRESSURE: 48176500 -693.237 -144.906 -203.869 -144.906 -105.815 -30.895 -203.869 -30.895 -94.6428 GPRESSURE: 48176500 -496.684 -250.76 -231.749 -128.614 -272.056 -78.9842 -259.084 44.1013 -111.436 PRESSAVG: 48176500 -27.7573 38.5076 8.90109 38.5076 18.7595 -6.69939 8.90109 -6.69939 -25.4635 GPRESSAVG: 48176500 -26.314 38.3245 8.94069 38.182 17.6464 -5.97408 9.37515 -6.49503 -25.2158 TIMING: 48176500 CPU: 91976.3, 0.00972889/step Wall: 91976.3, 0.00972889/step, 4.92795 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48176500 1981.7502 10363.2847 6868.7783 99.1495 -81353.7351 569.7147 0.0000 0.0000 24347.0840 -37123.9737 309.4059 -61471.0577 -36959.4789 309.1160 -297.8985 -293.3921 350815.0630 -11.4871 -11.2945 LDB: ============= START OF LOAD BALANCING ============== 91982.4 LDB: ============== END OF LOAD BALANCING =============== 91982.4 LDB: =============== DONE WITH MIGRATION ================ 91982.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91982.8 LDB: Largest compute 2503 load 0.044823 is 13.6% of average load 0.329041 LDB: Average compute 0.012386 is 3.8% of average load 0.329041 LDB: TIME 91982.8 LOAD: AVG 0.329041 MAX 0.355433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91982.8 LOAD: AVG 0.329041 MAX 0.355433 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91982.8 LOAD: AVG 0.329041 MAX 0.347463 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91982.8 LDB: =============== DONE WITH MIGRATION ================ 91982.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48177000 -428.698 -262.86 -32.0342 -262.86 -672.875 -16.682 -32.0342 -16.682 -492.491 GPRESSURE: 48177000 -416.918 -187.049 -26.2497 -463.186 -703.203 87.9307 37.8518 -134.831 -457.046 PRESSAVG: 48177000 -5.79365 30.0153 -0.634619 30.0153 -56.5053 63.4854 -0.634619 63.4854 15.8093 GPRESSAVG: 48177000 -5.55787 29.887 0.000196871 30.9475 -56.1521 63.2214 -0.147988 64.4721 15.3717 TIMING: 48177000 CPU: 91981.2, 0.00970987/step Wall: 91981.2, 0.00970986/step, 4.91697 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48177000 1903.3894 10626.2011 6916.0257 84.5727 -81206.6241 495.1845 0.0000 0.0000 24276.6450 -36904.6057 308.5108 -61181.2507 -36731.7804 310.0259 -531.3546 -525.7224 352651.2366 -15.4965 -15.4461 PRESSURE: 48177500 -202.364 124.462 186.991 124.462 -360.166 2.64475 186.991 2.64475 -414.608 GPRESSURE: 48177500 -350.079 305.131 152.973 -75.9376 -371.666 -124.466 313.559 -21.396 -186.608 PRESSAVG: 48177500 -86.7703 43.4794 -21.2799 43.4794 5.59445 -42.8388 -21.2799 -42.8388 21.3838 GPRESSAVG: 48177500 -85.3123 43.799 -19.9412 41.5432 5.5913 -43.5258 -20.1809 -44.7194 21.0991 TIMING: 48177500 CPU: 91986, 0.0096955/step Wall: 91986, 0.0096955/step, 4.90835 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48177500 1935.2133 10402.4372 6894.5012 84.7688 -81176.2969 511.5444 0.0000 0.0000 24211.2800 -37136.5521 307.6801 -61347.8321 -36966.6066 310.3182 -325.7127 -302.7841 351264.0989 -19.9307 -19.5406 PRESSURE: 48178000 301.492 37.9055 134.371 37.9055 73.7218 91.008 134.371 91.008 -396.273 GPRESSURE: 48178000 308.391 41.6379 185.309 24.3051 33.1513 29.8667 -26.1935 56.5571 -277.745 PRESSAVG: 48178000 -10.5164 61.2803 81.8818 61.2803 29.8895 -43.4792 81.8818 -43.4792 -5.76464 GPRESSAVG: 48178000 -11.2418 61.9064 83.0413 61.4361 29.7874 -43.3016 81.5293 -43.0351 -3.96987 TIMING: 48178000 CPU: 91990.9, 0.00976516/step Wall: 91990.9, 0.00976516/step, 4.94226 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48178000 1895.3124 10462.2751 6880.7204 85.0308 -81603.9057 867.8469 0.0000 0.0000 24468.7145 -36944.0056 310.9516 -61412.7201 -36772.4978 309.7523 -7.0196 21.2660 352085.6426 4.5361 4.8586 PRESSURE: 48178500 -329.756 380.102 -52.1327 380.102 -111.983 4.31755 -52.1327 4.31755 -480.081 GPRESSURE: 48178500 -144.787 258.462 -128.673 291.064 -275.702 0.102518 -87.0959 110.925 -406.641 PRESSAVG: 48178500 -39.3925 27.6163 -30.0973 27.6163 9.54375 26.1493 -30.0973 26.1493 9.30819 GPRESSAVG: 48178500 -37.341 26.7383 -31.4236 27.2679 9.57714 27.9328 -28.4146 25.526 7.72768 TIMING: 48178500 CPU: 91995.8, 0.00968946/step Wall: 91995.8, 0.00968946/step, 4.9026 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48178500 1892.0796 10429.4095 6871.7982 96.6902 -81406.4308 710.3399 0.0000 0.0000 24545.3671 -36860.7463 311.9257 -61406.1134 -36673.1696 311.0356 -307.2733 -275.7102 352168.6165 -6.8468 -6.6787 LDB: ============= START OF LOAD BALANCING ============== 91998 LDB: ============== END OF LOAD BALANCING =============== 91998 LDB: =============== DONE WITH MIGRATION ================ 91998 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91998.4 LDB: Largest compute 2612 load 0.044986 is 13.7% of average load 0.328995 LDB: Average compute 0.012386 is 3.8% of average load 0.328995 LDB: TIME 91998.4 LOAD: AVG 0.328995 MAX 0.351695 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 91998.4 LOAD: AVG 0.328995 MAX 0.351695 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 91998.4 LOAD: AVG 0.328995 MAX 0.348058 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 91998.4 LDB: =============== DONE WITH MIGRATION ================ 91998.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48179000 -66.4421 -200.259 137.779 -200.259 -368.873 24.6113 137.779 24.6113 -139.262 GPRESSURE: 48179000 -35.5419 -219.758 200.718 -156.573 -297.903 72.1957 -8.39532 -67.2372 -157.905 PRESSAVG: 48179000 -51.9541 17.7297 -36.9379 17.7297 66.4767 69.8869 -36.9379 69.8869 -13.2378 GPRESSAVG: 48179000 -52.2903 17.1288 -35.2945 17.2027 68.8946 69.7216 -37.1323 69.143 -13.0705 TIMING: 48179000 CPU: 92000.6, 0.00974695/step Wall: 92000.6, 0.00974695/step, 4.93033 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48179000 1978.1805 10467.5831 6846.7035 94.5898 -81289.9842 561.2957 0.0000 0.0000 24494.9101 -36846.7214 311.2845 -61341.6315 -36668.2998 311.1720 -191.5257 -163.7834 352249.5533 0.4283 1.1779 PRESSURE: 48179500 -504.325 425.446 64.7668 425.446 31.8327 -46.1764 64.7668 -46.1764 -160.894 GPRESSURE: 48179500 -440.113 628.659 65.4265 402.009 142.621 -70.4389 22.8556 174.212 -257.361 PRESSAVG: 48179500 -21.8758 56.77 0.961705 56.77 49.9631 3.65703 0.961705 3.65703 12.8618 GPRESSAVG: 48179500 -19.5144 56.9362 0.781209 58.8226 50.4293 1.97388 0.894286 2.20393 14.6399 TIMING: 48179500 CPU: 92005.5, 0.00965148/step Wall: 92005.5, 0.00965148/step, 4.8807 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48179500 1990.6555 10435.4136 6857.5200 92.4314 -81460.2745 725.9045 0.0000 0.0000 24427.2975 -36931.0519 310.4253 -61358.3494 -36746.8410 310.6011 -211.1290 -184.9510 352422.7264 13.6497 15.1850 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 106.737 182.304 153.048 182.304 -419.078 114.4 153.048 114.4 276.729 GPRESSURE: 48180000 106.267 103.711 124.039 43.7994 -341.059 161.678 131.162 224.932 203.92 PRESSAVG: 48180000 9.86412 40.8608 -47.1894 40.8608 5.49794 -4.31219 -47.1894 -4.31219 -12.3089 GPRESSAVG: 48180000 10.7493 40.9701 -47.1144 40.7502 2.33968 -3.75623 -48.0374 -1.27783 -10.9435 TIMING: 48180000 CPU: 92010.3, 0.00967001/step Wall: 92010.3, 0.00967001/step, 4.88873 hours remaining, 3952.136719 MB of memory 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 1931.1136 10401.2587 6848.5439 95.7399 -81540.2622 792.9038 0.0000 0.0000 24353.3849 -37117.3173 309.4860 -61470.7022 -36942.1766 309.3986 -11.8707 -10.2907 351672.5562 1.0177 0.7151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48180000 LDB: ============= START OF LOAD BALANCING ============== 92013.5 LDB: ============== END OF LOAD BALANCING =============== 92013.5 LDB: =============== DONE WITH MIGRATION ================ 92013.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92013.8 LDB: Largest compute 2612 load 0.045048 is 13.6% of average load 0.330550 LDB: Average compute 0.012410 is 3.8% of average load 0.330550 LDB: TIME 92013.8 LOAD: AVG 0.33055 MAX 0.360137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92013.8 LOAD: AVG 0.33055 MAX 0.360137 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92013.8 LOAD: AVG 0.33055 MAX 0.349418 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92013.9 LDB: =============== DONE WITH MIGRATION ================ 92013.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48180500 -343.095 -516.804 -115.613 -516.804 51.869 -0.992576 -115.613 -0.992576 -420.874 GPRESSURE: 48180500 -321.479 -483.333 63.5357 -525.14 21.0168 98.2418 -90.9558 -18.0329 -356.971 PRESSAVG: 48180500 -8.42812 41.1044 -23.2445 41.1044 4.38779 -33.9999 -23.2445 -33.9999 -1.43268 GPRESSAVG: 48180500 -9.08074 39.1789 -21.4543 41.4312 4.86902 -33.8408 -20.7569 -35.4849 -0.793785 TIMING: 48180500 CPU: 92015.1, 0.00965049/step Wall: 92015.1, 0.00965049/step, 4.87752 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48180500 1932.8984 10420.0990 6999.9180 104.9435 -81172.1227 486.4075 0.0000 0.0000 24515.4864 -36712.3699 311.5460 -61227.8563 -36534.6752 309.7591 -237.3667 -219.1442 351971.1413 -1.8243 -1.6685 PRESSURE: 48181000 377.641 -15.9654 186.647 -15.9654 92.9288 14.5218 186.647 14.5218 277.483 GPRESSURE: 48181000 445.709 20.5639 187.489 -26.7017 63.8032 42.7508 138.91 -178.729 235.207 PRESSAVG: 48181000 -5.59546 -2.69185 34.8762 -2.69185 7.59455 66.4426 34.8762 66.4426 -10.2369 GPRESSAVG: 48181000 -5.86969 -2.61714 34.6134 -4.17519 7.96294 67.8302 32.6685 67.1376 -8.73042 TIMING: 48181000 CPU: 92019.9, 0.00963476/step Wall: 92019.9, 0.00963476/step, 4.86823 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48181000 1899.4807 10530.8038 7016.2746 91.4699 -81639.4058 789.7405 0.0000 0.0000 24410.9060 -36900.7304 310.2170 -61311.6364 -36724.6681 310.9510 249.3508 248.2398 351756.2141 -2.7459 -2.2124 PRESSURE: 48181500 49.1256 -203.777 277.626 -203.777 327.454 -305.67 277.626 -305.67 136.183 GPRESSURE: 48181500 95.0791 -321.423 240.497 -21.8316 366.351 -360.231 117.308 -61.3591 149.093 PRESSAVG: 48181500 -29.4638 47.6467 -7.85238 47.6467 31.504 16.9437 -7.85238 16.9437 -12.3686 GPRESSAVG: 48181500 -30.2013 46.5848 -8.25616 48.0675 32.009 17.5768 -8.27733 18.6021 -12.4275 TIMING: 48181500 CPU: 92024.8, 0.00963354/step Wall: 92024.8, 0.00963354/step, 4.86628 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48181500 1897.5725 10356.4077 6955.9267 93.7230 -81511.0340 835.2309 0.0000 0.0000 24367.7407 -37004.4324 309.6684 -61372.1731 -36816.5176 310.1873 170.9210 203.5077 350520.4298 -3.4428 -3.5399 LDB: ============= START OF LOAD BALANCING ============== 92028.9 LDB: ============== END OF LOAD BALANCING =============== 92028.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92028.9 LDB: ============= START OF LOAD BALANCING ============== 92029.3 LDB: Largest compute 132 load 0.042937 is 13.0% of average load 0.329954 LDB: Average compute 0.012438 is 3.8% of average load 0.329954 LDB: TIME 92029.3 LOAD: AVG 0.329954 MAX 0.353564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92029.3 LOAD: AVG 0.329954 MAX 0.353564 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92029.3 LOAD: AVG 0.329954 MAX 0.348907 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92029.3 LDB: =============== DONE WITH MIGRATION ================ 92029.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48182000 488.541 74.6526 -124.619 74.6526 24.9922 -3.32426 -124.619 -3.32426 221.893 GPRESSURE: 48182000 523.356 -100.29 76.367 91.816 113.225 29.3307 -29.0162 273.615 195.95 PRESSAVG: 48182000 25.5903 25.5539 7.22845 25.5539 47.595 66.6377 7.22845 66.6377 37.4736 GPRESSAVG: 48182000 26.3587 25.2293 9.59356 26.1849 47.3677 64.4938 8.27725 68.8408 36.5133 TIMING: 48182000 CPU: 92029.6, 0.0097005/step Wall: 92029.6, 0.0097005/step, 4.89875 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48182000 1916.1950 10539.9355 6915.4354 86.3435 -81459.9570 781.9256 0.0000 0.0000 24260.3480 -36959.7740 308.3037 -61220.1220 -36798.4286 308.6833 245.1420 277.5105 350855.2055 36.8863 36.7466 PRESSURE: 48182500 39.1867 66.2475 282.363 66.2475 -474.226 -133.661 282.363 -133.661 -963.473 GPRESSURE: 48182500 -131.878 -53.8315 287.389 158.702 -426.638 -61.9873 244.316 82.3618 -807.918 PRESSAVG: 48182500 32.981 50.4385 -13.1056 50.4385 -42.3861 24.3927 -13.1056 24.3927 -32.2216 GPRESSAVG: 48182500 32.1801 50.1428 -13.2202 52.2158 -41.7045 25.5648 -15.2088 22.6111 -32.57 TIMING: 48182500 CPU: 92034.5, 0.00969502/step Wall: 92034.5, 0.00969502/step, 4.89464 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48182500 1904.9997 10592.1739 6874.0123 90.8775 -81217.8060 508.4167 0.0000 0.0000 24362.6585 -36884.6674 309.6038 -61247.3259 -36707.6366 310.5735 -466.1710 -455.4778 351951.7612 -13.8756 -14.0314 PRESSURE: 48183000 -38.7018 -182.685 -148.822 -182.685 127.725 -398.638 -148.822 -398.638 -86.6369 GPRESSURE: 48183000 -12.5943 -81.0683 -109.23 -149.651 142.182 -375.733 -109.136 -270.712 -92.3755 PRESSAVG: 48183000 3.52582 32.0322 -11.8072 32.0322 -3.52917 60.5666 -11.8072 60.5666 11.2337 GPRESSAVG: 48183000 5.37456 33.2473 -13.2237 30.0087 -4.78288 61.6267 -12.8549 59.6749 12.3636 TIMING: 48183000 CPU: 92039.3, 0.00973782/step Wall: 92039.3, 0.00973782/step, 4.91489 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48183000 1917.3702 10562.4063 6861.6473 76.7735 -81517.5459 743.1897 0.0000 0.0000 24326.0307 -37030.1284 309.1384 -61356.1591 -36858.8237 310.2597 0.7954 12.4041 351121.4765 3.7435 4.3184 LDB: ============= START OF LOAD BALANCING ============== 92044.5 LDB: ============== END OF LOAD BALANCING =============== 92044.5 LDB: =============== DONE WITH MIGRATION ================ 92044.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92044.8 LDB: Largest compute 2504 load 0.043252 is 13.1% of average load 0.329212 LDB: Average compute 0.012422 is 3.8% of average load 0.329212 LDB: TIME 92044.9 LOAD: AVG 0.329212 MAX 0.351531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92044.9 LOAD: AVG 0.329212 MAX 0.351531 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92044.9 LOAD: AVG 0.329212 MAX 0.348074 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92044.9 LDB: =============== DONE WITH MIGRATION ================ 92044.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48183500 -71.1129 -33.8464 -127.445 -33.8464 394.61 114.749 -127.445 114.749 -332.558 GPRESSURE: 48183500 -36.3195 -65.0662 -190.397 -22.4445 243.473 88.0254 66.3155 -40.5707 -203.428 PRESSAVG: 48183500 -21.1625 24.3296 -33.8022 24.3296 -7.59189 14.8766 -33.8022 14.8766 12.9232 GPRESSAVG: 48183500 -23.0051 23.1188 -34.5218 24.6503 -5.9196 15.5246 -34.8016 14.9785 13.8947 TIMING: 48183500 CPU: 92044.2, 0.00977913/step Wall: 92044.2, 0.00977913/step, 4.93439 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48183500 1873.7517 10421.1953 6902.5585 88.8890 -81575.2476 788.2601 0.0000 0.0000 24015.6575 -37484.9354 305.1941 -61500.5929 -37310.1543 308.5432 -3.0203 1.2418 351022.4593 -5.2771 -5.0100 PRESSURE: 48184000 -212.12 -206.093 -71.6853 -206.093 135.676 512.404 -71.6853 512.404 343.705 GPRESSURE: 48184000 -211.734 -112.564 -75.5042 -353.032 140.761 398.344 215.095 453.385 316.815 PRESSAVG: 48184000 -52.6347 6.02561 -45.9322 6.02561 24.7304 19.832 -45.9322 19.832 6.38383 GPRESSAVG: 48184000 -51.6821 7.23474 -46.7867 4.65546 24.3284 18.1145 -44.5265 20.4249 4.36441 TIMING: 48184000 CPU: 92049.1, 0.00975527/step Wall: 92049.1, 0.00975527/step, 4.92099 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48184000 1881.5228 10301.5340 6945.9083 88.2301 -81464.2661 631.2196 0.0000 0.0000 24228.7797 -37387.0717 307.9025 -61615.8513 -37217.5527 308.5260 89.0871 81.9470 349818.9057 -7.1735 -7.6631 PRESSURE: 48184500 -226.695 98.1027 -38.606 98.1027 188.008 193.073 -38.606 193.073 91.4498 GPRESSURE: 48184500 -160.157 315.31 80.4941 94.3399 229.052 144.327 49.2267 170.601 35.4315 PRESSAVG: 48184500 -31.5121 -16.2302 13.429 -16.2302 42.6882 22.7086 13.429 22.7086 27.4473 GPRESSAVG: 48184500 -33.4061 -15.1496 11.6171 -16.2713 44.703 23.8247 13.2267 22.336 27.4874 TIMING: 48184500 CPU: 92054, 0.00979426/step Wall: 92054, 0.00979426/step, 4.9393 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48184500 1949.3417 10394.8929 6895.7036 92.2810 -81525.0710 699.9734 0.0000 0.0000 24253.7343 -37239.1441 308.2196 -61492.8784 -37055.5050 308.6484 17.5874 34.7755 350420.2972 12.8745 12.9281 LDB: ============= START OF LOAD BALANCING ============== 92060.1 LDB: ============== END OF LOAD BALANCING =============== 92060.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92060.1 LDB: ============= START OF LOAD BALANCING ============== 92060.5 LDB: Largest compute 2612 load 0.043153 is 13.0% of average load 0.331000 LDB: Average compute 0.012476 is 3.8% of average load 0.331000 LDB: TIME 92060.5 LOAD: AVG 0.331 MAX 0.35633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92060.5 LOAD: AVG 0.331 MAX 0.35633 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92060.5 LOAD: AVG 0.331 MAX 0.350584 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92060.5 LDB: =============== DONE WITH MIGRATION ================ 92060.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48185000 -18.9285 122.208 -283.456 122.208 255.642 26.1665 -283.456 26.1665 611.719 GPRESSURE: 48185000 60.1866 244.716 -86.3624 152.506 193.001 75.4445 -342.813 -124.197 652.887 PRESSAVG: 48185000 23.2503 40.9501 50.4265 40.9501 -10.9379 -30.7294 50.4265 -30.7294 28.9775 GPRESSAVG: 48185000 23.5602 43.0026 51.9808 41.7036 -11.5285 -29.7521 51.5445 -32.3106 29.8258 TIMING: 48185000 CPU: 92058.9, 0.00977482/step Wall: 92058.9, 0.00977482/step, 4.92814 hours remaining, 3952.136719 MB of memory 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 1895.3231 10350.8560 6891.4552 86.6262 -81248.0960 712.6718 0.0000 0.0000 24390.5176 -36920.6461 309.9579 -61311.1637 -36743.9197 310.8365 282.8107 302.0249 349966.3554 13.7633 13.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48185000 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: 48185500 -307.599 -209.421 -218.35 -209.421 -164.939 -29.5149 -218.35 -29.5149 -261.587 GPRESSURE: 48185500 -278.628 -150.302 -231.768 -229.685 -191.002 -73.4018 -179.869 -6.63221 -164.27 PRESSAVG: 48185500 49.7002 77.31 -62.1377 77.31 -34.3132 -26.4997 -62.1377 -26.4997 6.6923 GPRESSAVG: 48185500 51.3014 76.449 -62.2399 77.5232 -34.2203 -27.8956 -63.3083 -26.9377 7.14492 TIMING: 48185500 CPU: 92063.8, 0.00980329/step Wall: 92063.8, 0.00980329/step, 4.94113 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48185500 1949.5183 10668.0909 6870.1778 94.5712 -81211.8790 487.1806 0.0000 0.0000 24250.6334 -36891.7068 308.1802 -61142.3402 -36709.6453 312.7152 -244.7083 -211.2998 349702.2329 7.3598 8.0753 PRESSURE: 48186000 -111.244 229.368 32.5256 229.368 68.4142 151.162 32.5256 151.162 339.137 GPRESSURE: 48186000 -62.4798 164.171 8.69534 274.064 68.3314 187.94 9.97459 133.456 285.513 PRESSAVG: 48186000 -30.7153 36.5532 -19.7159 36.5532 13.6511 -35.1234 -19.7159 -35.1234 -11.1374 GPRESSAVG: 48186000 -30.2542 37.1462 -21.3952 37.2687 15.322 -36.3391 -21.426 -33.5045 -10.2211 TIMING: 48186000 CPU: 92068.6, 0.00971953/step Wall: 92068.6, 0.00971953/step, 4.89756 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48186000 1827.3939 10458.3772 6852.5374 96.3057 -81457.9547 689.3010 0.0000 0.0000 24223.6180 -37310.4215 307.8369 -61534.0395 -37130.7591 309.9949 98.7692 97.1214 351923.1667 -9.4005 -8.3844 PRESSURE: 48186500 -206.824 -543.352 -0.145169 -543.352 -138.493 -343.34 -0.145169 -343.34 166.794 GPRESSURE: 48186500 -35.0169 -418.889 -136.469 -368.77 -147.445 -388.831 32.6779 -312.512 56.5774 PRESSAVG: 48186500 3.12174 33.2995 -15.8698 33.2995 -26.5141 -33.4505 -15.8698 -33.4505 2.09028 GPRESSAVG: 48186500 2.95198 31.8282 -17.1846 34.1357 -27.2576 -32.9568 -13.9765 -33.3607 3.46271 TIMING: 48186500 CPU: 92073.5, 0.00976121/step Wall: 92073.5, 0.00976121/step, 4.91721 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48186500 1953.8695 10406.8539 6891.7971 82.9442 -81312.8968 669.4394 0.0000 0.0000 24199.4679 -37108.5248 307.5300 -61307.9927 -36931.5905 309.7650 -59.5078 -41.9615 351436.1805 -7.1007 -6.9476 LDB: ============= START OF LOAD BALANCING ============== 92075.7 LDB: ============== END OF LOAD BALANCING =============== 92075.7 LDB: =============== DONE WITH MIGRATION ================ 92075.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92076.1 LDB: Largest compute 2612 load 0.045376 is 13.7% of average load 0.330775 LDB: Average compute 0.012420 is 3.8% of average load 0.330775 LDB: TIME 92076.1 LOAD: AVG 0.330775 MAX 0.373765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92076.1 LOAD: AVG 0.330775 MAX 0.373765 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92076.1 LOAD: AVG 0.330775 MAX 0.348883 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92076.1 LDB: =============== DONE WITH MIGRATION ================ 92076.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48187000 -1019.56 -115.333 371.346 -115.333 -425.813 104.825 371.346 104.825 -668.424 GPRESSURE: 48187000 -1030.76 -2.36753 343.766 68.9399 -396.474 263.093 472.472 118.96 -738.085 PRESSAVG: 48187000 -7.32071 23.6174 -6.21233 23.6174 25.0613 -8.70234 -6.21233 -8.70234 9.88464 GPRESSAVG: 48187000 -7.05401 24.1766 -6.11657 25.3721 26.2621 -9.35863 -6.88466 -9.35434 9.00701 TIMING: 48187000 CPU: 92078.4, 0.00980387/step Wall: 92078.4, 0.00980387/step, 4.93734 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48187000 1953.2872 10637.9879 6919.7491 90.3515 -81255.7804 496.7841 0.0000 0.0000 24249.4032 -36908.2173 308.1646 -61157.6205 -36749.8099 309.3802 -704.5984 -721.7729 352060.0973 9.2084 9.4050 PRESSURE: 48187500 -48.4324 -71.1523 79.1528 -71.1523 -74.004 72.0702 79.1528 72.0702 509.999 GPRESSURE: 48187500 20.7733 30.5932 -116.747 -59.6061 20.7214 -37.42 38.9145 120.642 447.896 PRESSAVG: 48187500 -18.0947 5.41217 -9.36803 5.41217 9.69273 7.93824 -9.36803 7.93824 13.5745 GPRESSAVG: 48187500 -17.5704 6.13231 -9.50759 3.33525 8.93995 8.41112 -11.1586 9.09936 13.2704 TIMING: 48187500 CPU: 92083.3, 0.0097418/step Wall: 92083.3, 0.0097418/step, 4.90473 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48187500 1854.6048 10586.6024 6919.8780 73.9394 -81189.2529 496.7784 0.0000 0.0000 24546.5045 -36710.9454 311.9402 -61257.4499 -36537.9998 311.0390 129.1874 163.1303 350245.7811 1.7242 1.5466 PRESSURE: 48188000 -353.271 111.997 -267.631 111.997 -233.444 95.4108 -267.631 95.4108 252.009 GPRESSURE: 48188000 -229.299 49.3927 -315.028 50.0096 -173.563 84.3686 -285.122 313.429 145.44 PRESSAVG: 48188000 -10.7509 4.76939 -64.2363 4.76939 37.1109 9.53144 -64.2363 9.53144 -24.0747 GPRESSAVG: 48188000 -10.5523 4.53126 -63.8767 3.063 37.7648 8.681 -63.7338 10.4079 -23.856 TIMING: 48188000 CPU: 92088.2, 0.00978798/step Wall: 92088.2, 0.00978798/step, 4.92662 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48188000 1972.1239 10489.9214 6892.0657 90.1723 -81538.9791 662.8901 0.0000 0.0000 24508.4825 -36923.3231 311.4570 -61431.8057 -36756.7676 310.7369 -111.5685 -85.8071 348959.9753 0.7618 1.1188 LDB: ============= START OF LOAD BALANCING ============== 92091.4 LDB: ============== END OF LOAD BALANCING =============== 92091.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92091.4 LDB: ============= START OF LOAD BALANCING ============== 92091.7 LDB: Largest compute 91 load 0.046243 is 14.0% of average load 0.330492 LDB: Average compute 0.012480 is 3.8% of average load 0.330492 LDB: TIME 92091.7 LOAD: AVG 0.330492 MAX 0.359161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92091.7 LOAD: AVG 0.330492 MAX 0.359161 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92091.7 LOAD: AVG 0.330492 MAX 0.350125 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92091.7 LDB: =============== DONE WITH MIGRATION ================ 92091.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48188500 250.522 30.4092 -6.29336 30.4092 -637.114 -188.042 -6.29336 -188.042 167.13 GPRESSURE: 48188500 145.394 -25.1594 -47.9403 -100.999 -381.877 -150.924 168.242 -197.394 6.465 PRESSAVG: 48188500 6.3484 9.77231 4.24601 9.77231 31.5006 29.268 4.24601 29.268 -12.1067 GPRESSAVG: 48188500 6.45168 9.25785 4.88335 10.5079 30.528 29.5379 3.2246 29.1749 -12.4876 TIMING: 48188500 CPU: 92093, 0.00971046/step Wall: 92093, 0.00971046/step, 4.88625 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48188500 1889.6403 10659.9187 6903.9587 92.2312 -81392.6725 435.3036 0.0000 0.0000 24438.6431 -36972.9768 310.5695 -61411.6199 -36799.8130 311.0161 -73.1540 -76.6727 349847.1865 8.5808 8.1640 PRESSURE: 48189000 406.45 402.086 254.147 402.086 -327.168 40.573 254.147 40.573 -265.466 GPRESSURE: 48189000 488.894 285.7 221.655 237.339 -274.742 -40.3664 169 -191.552 -358.062 PRESSAVG: 48189000 37.1967 63.759 14.7092 63.759 -23.108 1.26572 14.7092 1.26572 3.99392 GPRESSAVG: 48189000 37.9021 65.6809 14.985 61.8378 -23.2617 2.77414 14.3619 0.0338285 3.84874 TIMING: 48189000 CPU: 92097.9, 0.00976853/step Wall: 92097.9, 0.00976853/step, 4.91411 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48189000 1899.9701 10466.3059 6882.1171 95.1628 -81756.8325 800.2233 0.0000 0.0000 24232.0168 -37381.0364 307.9436 -61613.0532 -37206.2828 310.1486 -62.0613 -47.9697 349118.4536 6.0275 6.1630 PRESSURE: 48189500 -138.045 212.603 167.761 212.603 357.885 90.7558 167.761 90.7558 388.719 GPRESSURE: 48189500 21.0458 212.798 110.056 3.46248 289.351 27.1469 90.2164 97.3154 287.58 PRESSAVG: 48189500 -17.097 35.0012 39.4462 35.0012 51.6514 73.1734 39.4462 73.1734 35.9779 GPRESSAVG: 48189500 -17.6117 35.5349 39.9888 35.6122 50.3444 72.1217 42.2967 73.461 35.5502 TIMING: 48189500 CPU: 92102.8, 0.00974497/step Wall: 92102.8, 0.00974496/step, 4.9009 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48189500 1887.8583 10618.1338 6905.6662 92.0580 -81847.8824 856.1608 0.0000 0.0000 24275.9156 -37212.0897 308.5015 -61488.0053 -37044.0891 310.7048 202.8528 199.3257 349957.0056 23.5108 22.7610 LDB: ============= START OF LOAD BALANCING ============== 92107 LDB: ============== END OF LOAD BALANCING =============== 92107 LDB: =============== DONE WITH MIGRATION ================ 92107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92107.3 LDB: Largest compute 2612 load 0.044998 is 13.6% of average load 0.331287 LDB: Average compute 0.012504 is 3.8% of average load 0.331287 LDB: TIME 92107.3 LOAD: AVG 0.331287 MAX 0.357755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92107.3 LOAD: AVG 0.331287 MAX 0.357755 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92107.3 LOAD: AVG 0.331287 MAX 0.348945 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92107.4 LDB: =============== DONE WITH MIGRATION ================ 92107.4 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 -180.635 -74.5414 -19.291 -74.5414 -413.997 -44.3079 -19.291 -44.3079 -0.550373 GPRESSURE: 48190000 -280.791 -333.66 20.3564 37.9505 -358.424 -22.816 -53.3486 -152.178 78.623 PRESSAVG: 48190000 -47.3914 18.6714 9.47513 18.6714 88.2575 -34.9241 9.47513 -34.9241 8.43515 GPRESSAVG: 48190000 -46.2303 19.3768 9.37463 17.4918 87.2597 -34.0584 7.96916 -33.5331 9.46234 TIMING: 48190000 CPU: 92107.7, 0.00977624/step Wall: 92107.7, 0.00977624/step, 4.91528 hours remaining, 3952.136719 MB of memory 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 1893.8104 10566.1934 6873.4035 88.3897 -81668.5307 706.8249 0.0000 0.0000 24344.9792 -37194.9295 309.3792 -61539.9087 -37019.0363 310.5800 -198.3939 -186.8642 349965.6939 16.4338 16.8306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48190000 PRESSURE: 48190500 102.368 202.321 -20.7959 202.321 -167.636 -130.532 -20.7959 -130.532 131.665 GPRESSURE: 48190500 281.984 302.004 -21.3555 38.7513 -257.778 -160.084 118.538 99.1794 94.4266 PRESSAVG: 48190500 -53.2993 51.3752 -45.3165 51.3752 32.0038 -31.0397 -45.3165 -31.0397 -20.4287 GPRESSAVG: 48190500 -53.1985 50.3374 -43.6353 51.5767 30.7135 -31.2948 -47.5444 -32.3121 -20.8141 TIMING: 48190500 CPU: 92112.5, 0.00967261/step Wall: 92112.5, 0.00967261/step, 4.86183 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48190500 1906.4070 10468.4839 6866.5410 89.5786 -81606.3275 733.7989 0.0000 0.0000 24267.5240 -37273.9940 308.3949 -61541.5180 -37094.9333 309.3408 22.1321 39.5443 348813.4818 -13.9081 -14.4330 PRESSURE: 48191000 142.884 150.492 8.24224 150.492 -181.558 606.064 8.24224 606.064 -417.421 GPRESSURE: 48191000 152.585 133.671 -28.5575 71.3582 -107.973 593.435 59.4682 538.979 -425.252 PRESSAVG: 48191000 17.428 67.8646 5.76222 67.8646 9.83775 5.44586 5.76222 5.44586 26.8953 GPRESSAVG: 48191000 15.5287 69.1856 4.72802 67.368 11.1538 4.39096 7.52494 7.68972 27.938 TIMING: 48191000 CPU: 92117.4, 0.00965404/step Wall: 92117.4, 0.00965404/step, 4.85116 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48191000 1826.9700 10462.2235 6898.0910 84.4852 -81453.8116 707.0547 0.0000 0.0000 24359.3724 -37115.6147 309.5621 -61474.9871 -36938.0142 310.0352 -152.0315 -126.8799 352747.5140 18.0537 18.2069 LDB: ============= START OF LOAD BALANCING ============== 92122.4 LDB: ============== END OF LOAD BALANCING =============== 92122.4 LDB: =============== DONE WITH MIGRATION ================ 92122.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92122.8 LDB: Largest compute 100 load 0.041313 is 12.5% of average load 0.330776 LDB: Average compute 0.012424 is 3.8% of average load 0.330776 LDB: TIME 92122.8 LOAD: AVG 0.330776 MAX 0.355549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92122.8 LOAD: AVG 0.330776 MAX 0.355549 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92122.8 LOAD: AVG 0.330776 MAX 0.350437 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92122.8 LDB: =============== DONE WITH MIGRATION ================ 92122.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48191500 -435.994 -125.1 288.976 -125.1 -54.889 -16.7907 288.976 -16.7907 703.065 GPRESSURE: 48191500 -282.406 -39.3514 183.016 -166.747 -160.699 97.7071 248.832 -20.0327 690.279 PRESSAVG: 48191500 -4.23007 85.7373 42.9084 85.7373 12.2919 -2.85117 42.9084 -2.85117 15.6192 GPRESSAVG: 48191500 -3.5969 85.9909 44.0011 87.1993 10.5298 -1.04683 43.9092 -2.95114 16.0519 TIMING: 48191500 CPU: 92122.2, 0.00968716/step Wall: 92122.2, 0.00968716/step, 4.86645 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48191500 1860.2418 10451.0140 6912.4109 97.8554 -81508.9444 712.1821 0.0000 0.0000 24476.2624 -36998.9778 311.0475 -61475.2403 -36820.8865 310.0916 70.7274 82.3914 351279.0129 7.8937 7.6616 PRESSURE: 48192000 183.752 16.6026 97.3516 16.6026 276.246 -71.9992 97.3516 -71.9992 131.896 GPRESSURE: 48192000 269.144 172.888 64.5708 -7.18678 265.381 -67.2231 -31.4199 38.9644 131.25 PRESSAVG: 48192000 50.6349 48.3163 -38.7723 48.3163 -46.187 -12.4982 -38.7723 -12.4982 -14.3662 GPRESSAVG: 48192000 51.53 45.6334 -39.6378 45.7637 -45.0791 -11.6329 -40.5196 -12.2026 -13.4653 TIMING: 48192000 CPU: 92127, 0.0096503/step Wall: 92127, 0.0096503/step, 4.8466 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48192000 1889.5173 10565.5886 6895.0947 89.2124 -81924.8491 1062.1314 0.0000 0.0000 24355.6987 -37067.6061 309.5154 -61423.3048 -36897.4551 310.8720 197.2980 221.9252 351482.0863 -3.3061 -2.3381 PRESSURE: 48192500 233.948 466.811 -42.1776 466.811 -149.297 21.2119 -42.1776 21.2119 -167.994 GPRESSURE: 48192500 211.094 425.163 -73.7472 418.497 -11.1617 110.098 -16.2303 -86.765 -261.207 PRESSAVG: 48192500 53.1344 39.4486 -13.3126 39.4486 0.0052301 38.2806 -13.3126 38.2806 12.3409 GPRESSAVG: 48192500 53.9528 41.5028 -12.6735 41.7615 -0.796812 37.1043 -12.3713 37.0906 12.9196 TIMING: 48192500 CPU: 92131.9, 0.00967507/step Wall: 92131.9, 0.00967507/step, 4.85769 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48192500 1888.8653 10548.7760 6857.2886 100.8930 -81643.0899 639.8444 0.0000 0.0000 24230.1114 -37377.3112 307.9194 -61607.4226 -37193.5836 309.9259 -27.7808 -20.4248 349779.1123 21.8268 22.0252 LDB: ============= START OF LOAD BALANCING ============== 92137.9 LDB: ============== END OF LOAD BALANCING =============== 92137.9 LDB: =============== DONE WITH MIGRATION ================ 92137.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92138.3 LDB: Largest compute 2612 load 0.042988 is 13.0% of average load 0.331774 LDB: Average compute 0.012468 is 3.8% of average load 0.331774 LDB: TIME 92138.3 LOAD: AVG 0.331774 MAX 0.357946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92138.3 LOAD: AVG 0.331774 MAX 0.357946 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92138.3 LOAD: AVG 0.331774 MAX 0.350581 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92138.3 LDB: =============== DONE WITH MIGRATION ================ 92138.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48193000 -530.685 3.62822 -138.102 3.62822 -279.429 -39.3704 -138.102 -39.3704 245.538 GPRESSURE: 48193000 -460.536 -129.482 -69.9666 -109.734 -195.579 -88.4321 -89.0981 -171.132 206.51 PRESSAVG: 48193000 -12.2785 29.0713 -26.7765 29.0713 27.9327 11.9237 -26.7765 11.9237 -13.0104 GPRESSAVG: 48193000 -12.0829 29.4277 -28.5926 29.528 27.6213 12.132 -26.4974 12.8003 -12.851 TIMING: 48193000 CPU: 92136.7, 0.00976841/step Wall: 92136.7, 0.00976841/step, 4.9032 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48193000 1890.1288 10460.7707 6886.9680 84.9459 -81586.1689 613.6592 0.0000 0.0000 24462.8007 -37186.8958 310.8765 -61649.6965 -36997.6771 309.5645 -188.1920 -149.8685 350082.9339 0.8813 0.8958 PRESSURE: 48193500 -782.466 345.612 76.764 345.612 -3.87517 -48.2525 76.764 -48.2525 915.868 GPRESSURE: 48193500 -676.587 86.2804 85.0188 318.718 39.7272 -96.8956 71.4757 -16.0797 841.216 PRESSAVG: 48193500 -59.7932 91.9078 14.7135 91.9078 2.13826 -12.5333 14.7135 -12.5333 -15.8632 GPRESSAVG: 48193500 -59.2294 91.1087 14.2456 92.1607 1.71122 -11.9751 17.0308 -12.708 -15.9835 TIMING: 48193500 CPU: 92141.6, 0.00973439/step Wall: 92141.6, 0.00973439/step, 4.88477 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48193500 1933.6501 10427.0179 6895.0530 92.6595 -81528.3545 739.5274 0.0000 0.0000 24134.2556 -37306.1909 306.7013 -61440.4465 -37117.4051 309.4991 43.1754 68.1189 351679.8865 -24.5061 -24.5006 PRESSURE: 48194000 243.553 -86.7725 -47.1895 -86.7725 -0.197844 5.27629 -47.1895 5.27629 -40.5201 GPRESSURE: 48194000 241.65 -79.8205 -18.7557 -13.7519 67.2459 -4.49907 14.6167 -68.2848 -63.7287 PRESSAVG: 48194000 33.7517 11.6566 53.2702 11.6566 -49.413 17.012 53.2702 17.012 -4.73506 GPRESSAVG: 48194000 33.8792 11.0554 55.2792 12.6563 -49.887 16.3335 50.2849 16.2369 -3.74728 TIMING: 48194000 CPU: 92146.5, 0.00971786/step Wall: 92146.5, 0.00971786/step, 4.87513 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48194000 1872.4257 10490.6391 6880.4615 95.0418 -81539.4366 806.7224 0.0000 0.0000 24229.3569 -37164.7893 307.9098 -61394.1462 -36998.6742 309.4423 67.6116 81.7225 350143.4972 -6.7988 -6.5850 PRESSURE: 48194500 387.436 67.1734 38.2632 67.1734 267.358 178.142 38.2632 178.142 240.198 GPRESSURE: 48194500 380.309 63.6197 -10.3852 59.1208 266.515 120.959 93.1782 11.857 343.041 PRESSAVG: 48194500 75.6094 34.3421 -26.0108 34.3421 -30.1447 -51.9498 -26.0108 -51.9498 22.7207 GPRESSAVG: 48194500 76.341 34.7568 -27.9492 34.5925 -27.5985 -51.7941 -24.3377 -52.5989 22.1319 TIMING: 48194500 CPU: 92151.3, 0.00973457/step Wall: 92151.3, 0.00973457/step, 4.88216 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48194500 1896.4300 10469.1672 6938.5425 92.7479 -81394.0383 685.7131 0.0000 0.0000 24083.7017 -37227.7358 306.0588 -61311.4376 -37050.1345 309.2754 298.3308 329.9550 350325.5331 22.7285 23.6248 LDB: ============= START OF LOAD BALANCING ============== 92153.5 LDB: ============== END OF LOAD BALANCING =============== 92153.5 LDB: =============== DONE WITH MIGRATION ================ 92153.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92153.9 LDB: Largest compute 2612 load 0.041781 is 12.6% of average load 0.330861 LDB: Average compute 0.012476 is 3.8% of average load 0.330861 LDB: TIME 92153.9 LOAD: AVG 0.330861 MAX 0.357876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92153.9 LOAD: AVG 0.330861 MAX 0.357876 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92153.9 LOAD: AVG 0.330861 MAX 0.348939 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92153.9 LDB: =============== DONE WITH MIGRATION ================ 92153.9 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 -497.054 8.5624 -22.7004 8.5624 -546.704 -38.5355 -22.7004 -38.5355 -778.744 GPRESSURE: 48195000 -408.244 -49.8799 -25.5492 20.5014 -589.811 -8.13749 -309.807 -129.864 -751.052 PRESSAVG: 48195000 19.2687 24.6656 2.03122 24.6656 32.417 -45.7743 2.03122 -45.7743 -29.2078 GPRESSAVG: 48195000 19.7354 22.5972 2.81815 23.3506 30.7122 -43.9754 1.22067 -46.457 -28.6247 TIMING: 48195000 CPU: 92156.3, 0.00984379/step Wall: 92156.3, 0.00984379/step, 4.93557 hours remaining, 3952.136719 MB of memory 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 1937.9338 10360.5777 6840.4576 100.4705 -81176.0251 464.3886 0.0000 0.0000 24337.4735 -37134.7234 309.2838 -61472.1969 -36943.5357 308.5589 -607.5008 -583.0354 352202.2619 7.4926 7.2743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48195000 PRESSURE: 48195500 -550.923 312.073 -259.871 312.073 -476.951 153.669 -259.871 153.669 35.6178 GPRESSURE: 48195500 -518.107 122.918 -424.016 181.468 -548.717 70.1617 -95.3466 165.638 146.017 PRESSAVG: 48195500 -9.92141 10.5052 -0.700191 10.5052 37.3905 4.90211 -0.700191 4.90211 -6.3867 GPRESSAVG: 48195500 -10.7842 11.926 -0.621034 8.75833 37.9044 4.53924 -0.283235 3.35952 -7.88302 TIMING: 48195500 CPU: 92161.1, 0.00975292/step Wall: 92161.1, 0.00975292/step, 4.88865 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48195500 1926.3924 10582.5534 6890.1773 85.0114 -81349.8101 695.9849 0.0000 0.0000 24216.9441 -36952.7466 307.7521 -61169.6907 -36789.4943 310.1315 -330.7522 -306.9356 350579.3690 7.0275 6.4124 PRESSURE: 48196000 -26.4 142.611 94.8502 142.611 -428.869 61.8843 94.8502 61.8843 727.492 GPRESSURE: 48196000 -135.9 30.5721 32.4745 286.34 -278.873 127.958 106.876 203.339 674.601 PRESSAVG: 48196000 28.7596 31.1894 48.2725 31.1894 10.3767 8.7408 48.2725 8.7408 4.0435 GPRESSAVG: 48196000 27.9225 27.8428 47.0983 33.4774 12.0717 10.2533 48.2853 9.15599 3.22955 TIMING: 48196000 CPU: 92166, 0.00969165/step Wall: 92166, 0.00969165/step, 4.85659 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48196000 1865.0387 10446.4576 6837.2552 90.0240 -81731.9629 987.5425 0.0000 0.0000 24524.5629 -36981.0821 311.6613 -61505.6450 -36807.1390 310.7185 90.7410 86.6096 350762.0867 14.3933 14.4079 LDB: ============= START OF LOAD BALANCING ============== 92169.1 LDB: ============== END OF LOAD BALANCING =============== 92169.1 LDB: =============== DONE WITH MIGRATION ================ 92169.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92169.5 LDB: Largest compute 2612 load 0.042886 is 12.9% of average load 0.331317 LDB: Average compute 0.012438 is 3.8% of average load 0.331317 LDB: TIME 92169.5 LOAD: AVG 0.331317 MAX 0.356596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92169.5 LOAD: AVG 0.331317 MAX 0.356596 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92169.5 LOAD: AVG 0.331317 MAX 0.35032 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92169.5 LDB: =============== DONE WITH MIGRATION ================ 92169.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48196500 -241.289 3.62078 198.091 3.62078 -329.253 54.4067 198.091 54.4067 -363.869 GPRESSURE: 48196500 -58.0287 -12.3855 71.6489 -124.662 -361.617 139.727 205.863 59.6812 -533.204 PRESSAVG: 48196500 18.7174 -24.6407 12.5288 -24.6407 -44.8807 7.60014 12.5288 7.60014 -0.764462 GPRESSAVG: 48196500 19.6499 -25.3549 13.0226 -25.4415 -46.8702 7.10983 10.8775 8.02498 -0.0528721 TIMING: 48196500 CPU: 92170.8, 0.0096889/step Wall: 92170.8, 0.0096889/step, 4.85387 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48196500 1902.3340 10612.3746 6894.7859 96.9954 -81279.3431 384.8347 0.0000 0.0000 24277.5856 -37110.4331 308.5227 -61388.0187 -36937.3726 310.3403 -311.4705 -317.6165 350068.3433 -8.9759 -9.0911 PRESSURE: 48197000 -73.7606 -430.412 -528.99 -430.412 127.693 -180.689 -528.99 -180.689 80.2713 GPRESSURE: 48197000 36.6393 -409.022 -470.174 -447.071 9.19873 -214.086 -402.009 98.622 94.4252 PRESSAVG: 48197000 -27.3704 -15.7834 14.7184 -15.7834 22.6402 64.906 14.7184 64.906 7.16868 GPRESSAVG: 48197000 -26.8315 -15.5221 14.4116 -16.4847 21.4901 64.6036 14.8829 63.9152 6.63603 TIMING: 48197000 CPU: 92175.7, 0.00971904/step Wall: 92175.7, 0.00971904/step, 4.86762 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48197000 1893.4485 10409.1455 6884.0383 107.2504 -81421.0871 725.4829 0.0000 0.0000 24536.8509 -36864.8705 311.8175 -61401.7214 -36688.6678 309.9505 44.7346 46.7544 350942.3232 0.8129 0.4315 PRESSURE: 48197500 -636.807 -58.9361 -307.793 -58.9361 -327.118 51.46 -307.793 51.46 -130.381 GPRESSURE: 48197500 -384.87 141.769 -328.783 -22.4813 -337.562 191.748 -324.68 -39.0744 -261.716 PRESSAVG: 48197500 18.7623 -30.4334 28.7799 -30.4334 -32.8499 -14.7342 28.7799 -14.7342 9.20997 GPRESSAVG: 48197500 18.6578 -30.6561 27.5482 -30.437 -31.0958 -12.2938 30.103 -14.8139 8.57574 TIMING: 48197500 CPU: 92180.5, 0.00967928/step Wall: 92180.5, 0.00967928/step, 4.84636 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48197500 1918.0860 10278.9417 6976.5352 85.5778 -81000.9979 420.7659 0.0000 0.0000 24267.5221 -37053.5693 308.3948 -61321.0914 -36879.7265 309.4381 -364.7689 -328.0491 351230.3538 -1.6259 -1.2874 LDB: ============= START OF LOAD BALANCING ============== 92184.6 LDB: ============== END OF LOAD BALANCING =============== 92184.6 LDB: =============== DONE WITH MIGRATION ================ 92184.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92185 LDB: Largest compute 2547 load 0.041504 is 12.6% of average load 0.329711 LDB: Average compute 0.012441 is 3.8% of average load 0.329711 LDB: TIME 92185 LOAD: AVG 0.329711 MAX 0.360665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92185 LOAD: AVG 0.329711 MAX 0.360665 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92185 LOAD: AVG 0.329711 MAX 0.348944 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92185 LDB: =============== DONE WITH MIGRATION ================ 92185 Info: useSync: 1 useProxySync: 0 PRESSURE: 48198000 229.613 -329.323 158.634 -329.323 362.519 -142.757 158.634 -142.757 13.6499 GPRESSURE: 48198000 250.664 140.787 157.243 -258.447 204.895 -40.5134 135.828 44.7001 187.142 PRESSAVG: 48198000 -61.7868 -19.1043 -58.7342 -19.1043 29.1687 -12.705 -58.7342 -12.705 -17.4351 GPRESSAVG: 48198000 -60.9389 -18.9554 -59.7458 -18.1631 28.2845 -14.9205 -59.7791 -15.3049 -17.0257 TIMING: 48198000 CPU: 92185.4, 0.0096759/step Wall: 92185.4, 0.0096759/step, 4.84333 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48198000 1914.5823 10440.6616 6870.8876 89.2669 -81490.5007 940.9196 0.0000 0.0000 24427.5795 -36806.6032 310.4289 -61234.1827 -36625.5437 310.4651 201.9273 214.2335 351250.8717 -16.6844 -16.5600 PRESSURE: 48198500 -147.505 -103.927 54.7951 -103.927 -37.9736 287.167 54.7951 287.167 347.583 GPRESSURE: 48198500 -229.914 -18.6597 -6.53698 -102.763 114.425 316.581 -130.226 218.994 334.312 PRESSAVG: 48198500 12.9511 63.4367 38.5816 63.4367 0.697288 20.752 38.5816 20.752 14.9741 GPRESSAVG: 48198500 13.7832 63.3858 39.1062 62.9097 -0.887271 23.1322 39.0008 21.0359 16.0587 TIMING: 48198500 CPU: 92190.2, 0.00969817/step Wall: 92190.2, 0.00969817/step, 4.85313 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48198500 1890.2361 10503.3937 6849.1947 79.6756 -81266.0166 672.3093 0.0000 0.0000 24502.6833 -36768.5240 311.3833 -61271.2074 -36587.8071 310.5337 54.0349 72.9410 352401.0278 9.5408 9.6515 PRESSURE: 48199000 135.825 -404.004 -141.25 -404.004 324.055 81.1332 -141.25 81.1332 437.956 GPRESSURE: 48199000 105.787 -323.403 -181.166 -242.198 328.045 224.451 -14.1033 168.234 418.084 PRESSAVG: 48199000 8.58344 -20.3261 -29.5235 -20.3261 -7.3036 43.3981 -29.5235 43.3981 -8.53935 GPRESSAVG: 48199000 9.45696 -19.9854 -31.0339 -20.3971 -8.30965 42.048 -28.3912 44.3751 -9.14261 TIMING: 48199000 CPU: 92195.1, 0.00967223/step Wall: 92195.1, 0.00967223/step, 4.8388 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48199000 1951.4007 10564.8768 6863.2923 82.6307 -81303.5475 625.6302 0.0000 0.0000 24438.9266 -36776.7901 310.5731 -61215.7168 -36592.5432 311.9595 299.2789 283.9721 350450.7703 -2.4198 -2.6651 LDB: ============= START OF LOAD BALANCING ============== 92200.1 LDB: ============== END OF LOAD BALANCING =============== 92200.1 LDB: =============== DONE WITH MIGRATION ================ 92200.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92200.5 LDB: Largest compute 2605 load 0.042250 is 12.8% of average load 0.329657 LDB: Average compute 0.012421 is 3.8% of average load 0.329657 LDB: TIME 92200.5 LOAD: AVG 0.329657 MAX 0.359498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92200.5 LOAD: AVG 0.329657 MAX 0.359498 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92200.5 LOAD: AVG 0.329657 MAX 0.349258 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92200.5 LDB: =============== DONE WITH MIGRATION ================ 92200.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48199500 -94.675 -377.865 -10.16 -377.865 -356.885 69.0704 -10.16 69.0704 37.7023 GPRESSURE: 48199500 -29.95 -230.948 36.8381 -348.415 -464.908 16.1876 -81.8576 230.129 113.337 PRESSAVG: 48199500 -62.8951 -10.2174 5.82044 -10.2174 11.7919 27.9621 5.82044 27.9621 19.9289 GPRESSAVG: 48199500 -62.9286 -9.62931 7.54812 -9.81234 11.953 28.045 5.52374 27.5659 20.6384 TIMING: 48199500 CPU: 92199.9, 0.00967239/step Wall: 92199.9, 0.00967239/step, 4.83754 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48199500 1903.9854 10489.6278 6872.2909 111.3983 -81629.5708 796.3038 0.0000 0.0000 24407.2628 -37048.7018 310.1707 -61455.9647 -36874.7257 310.7206 -137.9525 -127.1738 352063.4949 -10.3915 -10.1124 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 115.976 -195.64 294.464 -195.64 -94.9778 -145.48 294.464 -145.48 91.5744 GPRESSURE: 48200000 182.926 -23.4714 351.778 -301.642 26.2124 -45.5203 168.082 -159.317 -8.18762 PRESSAVG: 48200000 -61.8885 -7.68074 59.285 -7.68074 39.1072 5.10584 59.285 5.10584 -14.9526 GPRESSAVG: 48200000 -62.7851 -5.48815 59.2177 -6.75769 39.8107 5.40578 59.5705 2.94368 -15.2031 TIMING: 48200000 CPU: 92204.8, 0.00973917/step Wall: 92204.8, 0.00973917/step, 4.86958 hours remaining, 3952.136719 MB of memory 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 1931.9126 10494.8270 6913.0835 88.1793 -81318.0408 689.5873 0.0000 0.0000 24373.8804 -36826.5707 309.7464 -61200.4510 -36651.1665 309.8795 37.5243 66.9836 351411.9615 -12.5780 -12.7258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48200000 PRESSURE: 48200500 -50.0971 -246.732 -354.202 -246.732 -132.244 163.199 -354.202 163.199 62.718 GPRESSURE: 48200500 -6.67209 -345.553 -286.88 -147.639 -111.786 127.557 -331.957 321.466 -5.60423 PRESSAVG: 48200500 21.9927 -95.1035 52.9992 -95.1035 -17.8075 24.8591 52.9992 24.8591 10.5691 GPRESSAVG: 48200500 22.7291 -94.5964 51.3874 -93.9554 -16.9169 24.8132 54.3886 24.6192 9.92522 TIMING: 48200500 CPU: 92209.6, 0.00969383/step Wall: 92209.6, 0.00969383/step, 4.84557 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48200500 1917.8099 10303.3855 6876.9814 106.1366 -81539.0236 770.6812 0.0000 0.0000 24304.5669 -37259.4620 308.8656 -61564.0289 -37081.4353 310.1438 -39.8745 -41.3543 350785.9949 4.9181 5.2458 LDB: ============= START OF LOAD BALANCING ============== 92215.7 LDB: ============== END OF LOAD BALANCING =============== 92215.7 LDB: =============== DONE WITH MIGRATION ================ 92215.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92216.1 LDB: Largest compute 2612 load 0.045191 is 13.6% of average load 0.331170 LDB: Average compute 0.012481 is 3.8% of average load 0.331170 LDB: TIME 92216.1 LOAD: AVG 0.33117 MAX 0.359223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92216.1 LOAD: AVG 0.33117 MAX 0.359223 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92216.1 LOAD: AVG 0.33117 MAX 0.350513 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92216.1 LDB: =============== DONE WITH MIGRATION ================ 92216.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48201000 518.412 11.6065 -199.381 11.6065 -317.119 101.604 -199.381 101.604 -246.158 GPRESSURE: 48201000 312.152 -36.6905 -121.194 98.4549 -100.068 83.7656 -27.421 88.6433 -231.382 PRESSAVG: 48201000 43.3875 -7.73045 -23.2856 -7.73045 -44.0558 31.9227 -23.2856 31.9227 -4.00503 GPRESSAVG: 48201000 42.6726 -8.5599 -24.5397 -5.87507 -43.9924 33.0916 -22.6862 30.099 -5.0436 TIMING: 48201000 CPU: 92214.5, 0.00975557/step Wall: 92214.5, 0.00975557/step, 4.87507 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48201000 1965.4635 10408.5073 6883.1244 77.6045 -81394.5586 445.2620 0.0000 0.0000 24284.2178 -37330.3791 308.6070 -61614.5969 -37164.7675 308.9579 -14.9552 -6.4324 349181.8817 -1.5578 -2.1211 PRESSURE: 48201500 42.1647 69.3636 -100.436 69.3636 249.117 78.1687 -100.436 78.1687 493.395 GPRESSURE: 48201500 194.433 -77.2304 -53.7822 127.488 239.286 44.0527 -76.0663 -39.8213 400.646 PRESSAVG: 48201500 -6.89434 27.7377 8.96828 27.7377 -13.5397 11.6877 8.96828 11.6877 20.9268 GPRESSAVG: 48201500 -6.98228 25.9368 7.73316 28.8818 -15.2917 11.3453 9.7889 13.1108 21.2213 TIMING: 48201500 CPU: 92219.3, 0.00970291/step Wall: 92219.3, 0.00970291/step, 4.84741 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48201500 1914.2096 10337.9872 6902.0161 85.2295 -81610.5850 813.1573 0.0000 0.0000 24187.3912 -37370.5940 307.3765 -61557.9852 -37197.3264 308.0006 261.5590 278.1217 350565.6171 0.1642 -0.3509 PRESSURE: 48202000 -393.115 182.19 87.6257 182.19 485.156 227.588 87.6257 227.588 -309.186 GPRESSURE: 48202000 -287.762 121.432 163.54 117.46 330.011 271.533 109.434 276.827 -239.292 PRESSAVG: 48202000 2.02129 -32.7047 39.1871 -32.7047 16.5176 -3.44687 39.1871 -3.44687 -19.2252 GPRESSAVG: 48202000 1.32432 -33.4793 39.2275 -33.7501 14.7458 -1.16848 39.5658 -4.89575 -18.4812 TIMING: 48202000 CPU: 92224.2, 0.00969705/step Wall: 92224.2, 0.00969705/step, 4.84314 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48202000 1875.7485 10327.5352 6897.8457 77.8243 -81306.2272 489.6096 0.0000 0.0000 24541.0539 -37096.6100 311.8709 -61637.6639 -36918.4364 309.5245 -72.3820 -65.6810 350926.9369 -0.2288 -0.8037 PRESSURE: 48202500 14.4664 -153.421 -78.6453 -153.421 81.1434 57.5073 -78.6453 57.5073 -408.962 GPRESSURE: 48202500 75.3743 32.3777 -38.5584 -231.483 61.6629 -27.8362 -76.8019 48.117 -366.303 PRESSAVG: 48202500 -23.7118 -3.12977 -55.613 -3.12977 25.2456 13.4402 -55.613 13.4402 -8.27301 GPRESSAVG: 48202500 -19.901 -2.35043 -54.3616 -4.17546 24.565 14.223 -55.1745 13.12 -9.51626 TIMING: 48202500 CPU: 92229.1, 0.00978669/step Wall: 92229.1, 0.00978669/step, 4.88655 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48202500 1856.2026 10274.8826 6880.7267 96.8320 -81322.0527 816.4698 0.0000 0.0000 24197.0992 -37199.8399 307.4999 -61396.9390 -37023.0106 309.2292 -104.4507 -76.4219 350625.3575 -2.2464 -1.6174 LDB: ============= START OF LOAD BALANCING ============== 92231.3 LDB: ============== END OF LOAD BALANCING =============== 92231.3 LDB: =============== DONE WITH MIGRATION ================ 92231.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92231.7 LDB: Largest compute 91 load 0.042568 is 12.9% of average load 0.329983 LDB: Average compute 0.012446 is 3.8% of average load 0.329983 LDB: TIME 92231.7 LOAD: AVG 0.329983 MAX 0.359512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92231.7 LOAD: AVG 0.329983 MAX 0.359512 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92231.7 LOAD: AVG 0.329983 MAX 0.349251 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92231.7 LDB: =============== DONE WITH MIGRATION ================ 92231.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48203000 18.1163 37.3048 395.537 37.3048 -37.4945 -278.009 395.537 -278.009 -607.623 GPRESSURE: 48203000 -58.2012 101.72 338.618 227.836 -59.9969 -145.643 110.21 -311.77 -440.723 PRESSAVG: 48203000 -11.21 -21.5828 49.4559 -21.5828 12.0379 -15.4331 49.4559 -15.4331 35.4242 GPRESSAVG: 48203000 -12.6241 -22.9747 49.0659 -20.927 14.1969 -13.898 49.5362 -15.1409 36.2615 TIMING: 48203000 CPU: 92233.9, 0.00972871/step Wall: 92233.9, 0.00972872/step, 4.85625 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48203000 1922.2327 10450.0430 6927.1761 89.6448 -81640.3150 645.9353 0.0000 0.0000 24414.2411 -37191.0419 310.2594 -61605.2830 -37011.6195 309.2770 -209.0003 -186.3072 350959.6983 12.0840 12.6115 PRESSURE: 48203500 -334.585 41.6688 -63.7344 41.6688 142.169 74.6078 -63.7344 74.6078 129.139 GPRESSURE: 48203500 -263.43 -129.37 69.4622 40.9058 134.165 16.7786 95.1913 234.697 123.649 PRESSAVG: 48203500 -70.7493 10.6095 10.4874 10.6095 24.4545 36.7472 10.4874 36.7472 19.9641 GPRESSAVG: 48203500 -72.8012 11.9348 10.9174 8.38215 25.107 35.582 11.1043 34.512 19.578 TIMING: 48203500 CPU: 92238.8, 0.00973801/step Wall: 92238.8, 0.00973801/step, 4.85954 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48203500 1929.5714 10473.7285 6898.6818 82.4759 -81658.1370 699.4594 0.0000 0.0000 24386.6076 -37187.6124 309.9082 -61574.2200 -37006.9798 309.5319 -21.0922 -1.8719 350011.0569 -8.7769 -9.3721 PRESSURE: 48204000 -337.056 216.037 -81.1856 216.037 283.664 12.0132 -81.1856 12.0132 546.028 GPRESSURE: 48204000 -170.994 234.837 66.1645 166.115 374.266 58.0261 -104.333 53.0068 454.916 PRESSAVG: 48204000 -12.8439 52.3018 -60.3853 52.3018 41.044 -1.10142 -60.3853 -1.10142 22.9547 GPRESSAVG: 48204000 -11.6354 52.7807 -59.8257 52.7349 42.7634 -0.836791 -60.5648 1.3666 24.4345 TIMING: 48204000 CPU: 92243.7, 0.00970281/step Wall: 92243.7, 0.00970281/step, 4.84062 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48204000 1914.1134 10291.6299 6856.2347 86.4469 -81406.7500 702.5312 0.0000 0.0000 24318.3277 -37237.4662 309.0405 -61555.7938 -37056.4564 309.7095 164.2121 219.3958 350624.2005 17.0516 18.5208 LDB: ============= START OF LOAD BALANCING ============== 92246.8 LDB: ============== END OF LOAD BALANCING =============== 92246.8 LDB: =============== DONE WITH MIGRATION ================ 92246.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92247.2 LDB: Largest compute 133 load 0.041836 is 12.6% of average load 0.331247 LDB: Average compute 0.012462 is 3.8% of average load 0.331247 LDB: TIME 92247.2 LOAD: AVG 0.331247 MAX 0.36065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92247.2 LOAD: AVG 0.331247 MAX 0.36065 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92247.2 LOAD: AVG 0.331247 MAX 0.349863 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92247.2 LDB: =============== DONE WITH MIGRATION ================ 92247.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48204500 86.5423 -41.8322 -28.7216 -41.8322 -677.768 -206.201 -28.7216 -206.201 -189.908 GPRESSURE: 48204500 140.284 -203.931 8.72375 62.4576 -621.711 -233.912 47.1845 -276.397 -271.691 PRESSAVG: 48204500 19.7452 29.5978 -7.25341 29.5978 -6.59412 15.4129 -7.25341 15.4129 -5.81397 GPRESSAVG: 48204500 18.7768 29.7021 -5.73199 31.2791 -5.96431 15.7326 -7.13644 13.0931 -7.54834 TIMING: 48204500 CPU: 92248.5, 0.00970409/step Wall: 92248.5, 0.00970409/step, 4.83991 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48204500 1947.4674 10346.4749 6841.7746 81.8579 -81240.7205 578.3146 0.0000 0.0000 24598.5000 -36846.3310 312.6009 -61444.8311 -36681.5704 310.3652 -260.3778 -251.0396 351936.5812 2.4457 1.7547 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 -432.805 -177.027 -192.317 -177.027 -105.101 -123.436 -192.317 -123.436 -462.909 GPRESSURE: 48205000 -437.87 -113.576 -163.495 -184.959 -124.117 -193.079 -84.0259 -249.709 -313.611 PRESSAVG: 48205000 -25.447 81.3057 14.359 81.3057 -29.5839 -18.014 14.359 -18.014 -3.31521 GPRESSAVG: 48205000 -24.2786 81.5485 13.2192 81.9644 -28.9538 -19.2847 14.2496 -18.897 -0.890475 TIMING: 48205000 CPU: 92253.4, 0.00970633/step Wall: 92253.4, 0.00970633/step, 4.83968 hours remaining, 3952.136719 MB of memory 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 1955.9906 10340.8727 6839.0285 86.6079 -81268.3322 525.3103 0.0000 0.0000 24551.6070 -36968.9153 312.0050 -61520.5222 -36796.2534 311.0805 -333.6050 -291.8659 350875.1780 -19.4487 -18.0410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48205000 PRESSURE: 48205500 38.0112 -171.579 91.0533 -171.579 -21.371 144.229 91.0533 144.229 -0.764372 GPRESSURE: 48205500 42.6449 37.6571 162.635 -201.384 -54.0485 30.0936 2.89566 179.662 38.1292 PRESSAVG: 48205500 22.3528 -8.74771 42.871 -8.74771 -74.0649 -8.79018 42.871 -8.79018 2.7093 GPRESSAVG: 48205500 22.3504 -7.06411 41.4714 -7.80011 -74.6936 -7.61471 42.1444 -7.94192 3.18575 TIMING: 48205500 CPU: 92258.2, 0.00965129/step Wall: 92258.2, 0.00965129/step, 4.8109 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48205500 1888.1185 10400.8529 6861.0772 87.7716 -81351.4938 563.3699 0.0000 0.0000 24244.1805 -37306.1233 308.0982 -61550.3037 -37133.9041 308.7092 5.2919 8.9085 350702.0423 -16.3343 -16.3858 LDB: ============= START OF LOAD BALANCING ============== 92262.3 LDB: ============== END OF LOAD BALANCING =============== 92262.3 LDB: =============== DONE WITH MIGRATION ================ 92262.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92262.7 LDB: Largest compute 95 load 0.042720 is 12.9% of average load 0.330335 LDB: Average compute 0.012483 is 3.8% of average load 0.330335 LDB: TIME 92262.7 LOAD: AVG 0.330335 MAX 0.351256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92262.7 LOAD: AVG 0.330335 MAX 0.351256 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92262.7 LOAD: AVG 0.330335 MAX 0.349722 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92262.7 LDB: =============== DONE WITH MIGRATION ================ 92262.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48206000 304.241 101.658 -275.574 101.658 222.753 -117.165 -275.574 -117.165 -328.159 GPRESSURE: 48206000 321.845 77.7514 -103.852 78.8023 257.299 -167.723 -376.038 -135.86 -359.989 PRESSAVG: 48206000 -16.408 72.5823 8.58862 72.5823 -49.442 18.1268 8.58862 18.1268 -43.3962 GPRESSAVG: 48206000 -16.7668 72.3853 9.69293 71.7718 -49.6551 20.9694 8.04937 16.4594 -43.3331 TIMING: 48206000 CPU: 92263, 0.00962416/step Wall: 92263, 0.00962416/step, 4.79604 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48206000 1839.3760 10369.2966 6835.4948 83.2393 -81697.6943 608.7458 0.0000 0.0000 24592.5569 -37368.9849 312.5254 -61961.5418 -37188.0902 308.6424 66.2780 73.0518 350002.7483 -36.4154 -36.5850 PRESSURE: 48206500 -464.12 130.049 -49.9556 130.049 -660.384 78.2684 -49.9556 78.2684 182.998 GPRESSURE: 48206500 -549.663 151.728 -60.0629 82.5149 -501.726 127.803 -18.895 -94.7009 174.731 PRESSAVG: 48206500 7.06685 30.0026 9.6108 30.0026 -20.0673 27.3823 9.6108 27.3823 2.96028 GPRESSAVG: 48206500 5.45016 27.6305 9.40981 31.3022 -22.1376 26.6494 9.54271 25.2625 2.40179 TIMING: 48206500 CPU: 92267.8, 0.00965606/step Wall: 92267.8, 0.00965606/step, 4.8106 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48206500 1945.7498 10449.8092 6906.4353 91.8320 -81563.2755 741.1413 0.0000 0.0000 24393.6302 -37034.6776 309.9974 -61428.3079 -36852.8226 309.5143 -313.8355 -292.2195 352741.0840 -3.3467 -4.7619 PRESSURE: 48207000 -136.316 -105.509 257.816 -105.509 64.7701 176.691 257.816 176.691 -30.0793 GPRESSURE: 48207000 -125.516 -243.34 194.847 66.3978 97.3323 69.2732 266.218 197.621 -8.57885 PRESSAVG: 48207000 -3.15488 29.6257 13.9808 29.6257 -59.1818 23.1796 13.9808 23.1796 14.7896 GPRESSAVG: 48207000 -3.90491 32.7678 13.4744 27.8448 -61.0017 21.5053 14.3958 24.1332 15.21 TIMING: 48207000 CPU: 92272.6, 0.00960637/step Wall: 92272.6, 0.00960637/step, 4.7845 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48207000 1897.8938 10526.6547 6882.7503 84.7834 -81442.5932 551.4676 0.0000 0.0000 24684.4848 -36814.5585 313.6936 -61499.0434 -36617.6567 311.0180 -33.8751 -12.2540 350556.1849 -15.8490 -16.5655 LDB: ============= START OF LOAD BALANCING ============== 92277.7 LDB: ============== END OF LOAD BALANCING =============== 92277.7 LDB: =============== DONE WITH MIGRATION ================ 92277.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92278.1 LDB: Largest compute 100 load 0.041398 is 12.6% of average load 0.329610 LDB: Average compute 0.012476 is 3.8% of average load 0.329610 LDB: TIME 92278.1 LOAD: AVG 0.32961 MAX 0.364357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92278.1 LOAD: AVG 0.32961 MAX 0.364357 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92278.1 LOAD: AVG 0.32961 MAX 0.347856 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92278.1 LDB: =============== DONE WITH MIGRATION ================ 92278.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48207500 -96.7774 67.7944 -158.917 67.7944 240.54 -317.135 -158.917 -317.135 -404.994 GPRESSURE: 48207500 -44.1267 175.851 -60.1583 59.9763 188.051 -270.543 -271.595 -318.676 -361.742 PRESSAVG: 48207500 62.7769 2.35354 -35.6088 2.35354 -48.0188 27.4547 -35.6088 27.4547 6.14603 GPRESSAVG: 48207500 61.4768 1.29487 -33.3782 2.64361 -47.9493 26.8916 -34.3337 29.7126 6.33103 TIMING: 48207500 CPU: 92277.5, 0.00965363/step Wall: 92277.5, 0.00965362/step, 4.8067 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48207500 1879.0841 10423.7023 6866.4313 106.2937 -81036.3791 408.3650 0.0000 0.0000 24338.6224 -37013.8804 309.2984 -61352.5028 -36831.3538 309.9625 -87.0771 -72.6061 350880.7498 6.9680 6.6195 PRESSURE: 48208000 111.542 204.075 -473.595 204.075 235.217 135.259 -473.595 135.259 -214.862 GPRESSURE: 48208000 120.551 83.7804 -372.926 132.682 234.402 132.933 -451.257 160.605 -145.359 PRESSAVG: 48208000 30.9692 2.28318 -63.7607 2.28318 -19.1982 41.3321 -63.7607 41.3321 18.099 GPRESSAVG: 48208000 30.8177 0.253122 -62.726 2.14499 -20.0875 42.0328 -65.7542 39.9238 17.3806 TIMING: 48208000 CPU: 92282.3, 0.00965165/step Wall: 92282.3, 0.00965165/step, 4.80438 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48208000 1879.7467 10475.8543 6877.5386 95.3395 -81195.7937 559.7076 0.0000 0.0000 24327.9555 -36979.6515 309.1628 -61307.6070 -36797.4764 310.7525 43.9657 69.8648 350189.7220 9.9567 9.3703 PRESSURE: 48208500 271.757 -57.191 -29.9045 -57.191 90.8948 55.7486 -29.9045 55.7486 120.235 GPRESSURE: 48208500 344.525 -112.031 70.841 -110.407 135.111 -43.2026 -167.269 52.3636 95.4283 PRESSAVG: 48208500 -49.2612 -24.0701 -45.6604 -24.0701 6.11324 52.8751 -45.6604 52.8751 -18.2669 GPRESSAVG: 48208500 -47.8324 -25.2902 -44.9251 -19.8497 4.10826 50.9284 -46.246 52.8181 -18.0531 TIMING: 48208500 CPU: 92287.1, 0.0096608/step Wall: 92287.1, 0.0096608/step, 4.80759 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48208500 1914.1541 10499.3392 6869.5973 92.7887 -81196.0620 599.9971 0.0000 0.0000 24654.9819 -36565.2037 313.3187 -61220.1857 -36390.7086 311.3594 160.9621 191.6881 352752.0178 -20.4716 -20.5924 LDB: ============= START OF LOAD BALANCING ============== 92293.2 LDB: ============== END OF LOAD BALANCING =============== 92293.2 LDB: =============== DONE WITH MIGRATION ================ 92293.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92293.6 LDB: Largest compute 91 load 0.043178 is 13.1% of average load 0.329381 LDB: Average compute 0.012444 is 3.8% of average load 0.329381 LDB: TIME 92293.6 LOAD: AVG 0.329381 MAX 0.359986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92293.6 LOAD: AVG 0.329381 MAX 0.359986 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92293.6 LOAD: AVG 0.329381 MAX 0.348705 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92293.6 LDB: =============== DONE WITH MIGRATION ================ 92293.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48209000 -153.866 -280.737 -92.2681 -280.737 126.117 134.095 -92.2681 134.095 481.646 GPRESSURE: 48209000 -122.675 -123.357 -92.7399 -310.671 143.017 100.766 -203.07 181.908 541.546 PRESSAVG: 48209000 12.5457 -17.872 -38.5331 -17.872 -34.415 69.8643 -38.5331 69.8643 24.3141 GPRESSAVG: 48209000 11.475 -18.1549 -39.1629 -18.3847 -33.2067 69.512 -36.6821 71.7288 25.5167 TIMING: 48209000 CPU: 92292, 0.009685/step Wall: 92292, 0.009685/step, 4.81829 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48209000 1910.7633 10401.8311 6889.5623 86.2035 -81406.9447 709.4389 0.0000 0.0000 24608.9128 -36800.2328 312.7333 -61409.1456 -36614.9791 312.2875 151.2990 187.2963 350776.4052 0.8149 1.2617 PRESSURE: 48209500 2.9634 181.991 8.90282 181.991 -399.96 31.8158 8.90282 31.8158 328.01 GPRESSURE: 48209500 89.0249 288.41 -63.7188 253.796 -451.377 186.435 183.066 -103.497 338.556 PRESSAVG: 48209500 10.4425 7.7303 -50.7424 7.7303 -47.3042 53.2086 -50.7424 53.2086 7.16499 GPRESSAVG: 48209500 9.91617 9.12264 -51.8855 6.94964 -47.6116 53.5739 -49.1166 52.3166 6.66333 TIMING: 48209500 CPU: 92296.8, 0.00968205/step Wall: 92296.8, 0.00968205/step, 4.81547 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48209500 1873.3670 10393.8550 6909.6845 96.4489 -81158.3696 550.2988 0.0000 0.0000 24554.1856 -36780.5297 312.0378 -61334.7154 -36597.2209 311.2274 -22.9955 -7.9321 348838.7672 -9.8989 -10.3440 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 477.03 -187.945 -67.7286 -187.945 107.308 -355.103 -67.7286 -355.103 336.654 GPRESSURE: 48210000 298.146 -137.027 -96.4263 -242.757 303.665 -368.369 16.1729 -464.066 325.937 PRESSAVG: 48210000 23.2734 33.7696 24.8986 33.7696 35.6909 45.0572 24.8986 45.0572 -0.458601 GPRESSAVG: 48210000 23.7121 33.0634 23.7589 33.6537 34.5649 46.1219 23.1461 44.4983 -0.985045 TIMING: 48210000 CPU: 92301.7, 0.00972812/step Wall: 92301.7, 0.00972812/step, 4.83704 hours remaining, 3952.136719 MB of memory 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 1923.4831 10445.8350 6855.9984 87.5250 -81469.3305 612.4434 0.0000 0.0000 24368.1175 -37175.9280 309.6732 -61544.0456 -37008.7708 310.5998 306.9974 309.2494 349104.5893 19.5019 19.0973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48210000 PRESSURE: 48210500 12.5418 98.5397 160.675 98.5397 -268.616 -165.66 160.675 -165.66 -232.327 GPRESSURE: 48210500 40.5959 22.09 -0.402528 73.3651 -231.261 -221.131 190.927 -149.378 -252.368 PRESSAVG: 48210500 -17.5155 34.4517 18.6918 34.4517 20.394 42.7425 18.6918 42.7425 -13.0252 GPRESSAVG: 48210500 -16.998 35.4978 17.8699 34.4198 19.6526 42.1496 16.6675 42.2889 -11.1065 TIMING: 48210500 CPU: 92306.5, 0.0097137/step Wall: 92306.5, 0.00971369/step, 4.82852 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48210500 1896.6983 10225.2896 6899.1072 83.0465 -81222.4044 534.1949 0.0000 0.0000 24481.6641 -37102.4037 311.1162 -61584.0678 -36916.4012 309.5173 -162.8002 -147.6778 349559.7517 -3.3822 -2.8173 LDB: ============= START OF LOAD BALANCING ============== 92308.7 LDB: ============== END OF LOAD BALANCING =============== 92308.7 LDB: =============== DONE WITH MIGRATION ================ 92308.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92309.1 LDB: Largest compute 91 load 0.043571 is 13.1% of average load 0.332346 LDB: Average compute 0.012516 is 3.8% of average load 0.332346 LDB: TIME 92309.1 LOAD: AVG 0.332346 MAX 0.352062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92309.1 LOAD: AVG 0.332346 MAX 0.352062 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92309.1 LOAD: AVG 0.332346 MAX 0.352062 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92309.1 LDB: =============== DONE WITH MIGRATION ================ 92309.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48211000 -39.8573 86.3857 228.615 86.3857 490.299 90.2638 228.615 90.2638 -158.911 GPRESSURE: 48211000 -52.4068 -59.0333 256.107 298.954 405.925 86.9756 213.673 -24.8157 -28.9593 PRESSAVG: 48211000 -19.5394 13.7976 -3.9962 13.7976 -32.6659 -17.405 -3.9962 -17.405 -5.33895 GPRESSAVG: 48211000 -20.5707 12.7632 -4.90374 14.1215 -31.8894 -17.0278 -4.87116 -17.9412 -4.41512 TIMING: 48211000 CPU: 92311.4, 0.00967938/step Wall: 92311.4, 0.00967938/step, 4.81011 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48211000 1914.0993 10480.5668 6841.1976 101.3166 -81415.4247 744.6174 0.0000 0.0000 24304.0803 -37029.5467 308.8594 -61333.6270 -36857.0305 309.6530 97.1770 108.1864 351519.0039 -19.1814 -18.9584 PRESSURE: 48211500 -41.1304 300.95 114.969 300.95 224.717 321.937 114.969 321.937 116.043 GPRESSURE: 48211500 2.77108 334.871 -94.5887 233.603 208.96 297.219 99.4187 489.476 167.66 PRESSAVG: 48211500 21.8902 -6.67427 -19.748 -6.67427 -32.8488 -32.5389 -19.748 -32.5389 -11.4679 GPRESSAVG: 48211500 21.9561 -4.91662 -19.3006 -6.60118 -31.617 -33.3659 -19.5537 -32.4342 -11.1194 TIMING: 48211500 CPU: 92316.2, 0.00971169/step Wall: 92316.2, 0.00971169/step, 4.82482 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48211500 1889.0000 10599.8662 6882.6531 83.5256 -81431.8588 698.5359 0.0000 0.0000 24583.6712 -36694.6068 312.4125 -61278.2779 -36518.7966 311.1310 99.8766 126.4635 350660.4358 -7.4755 -6.9268 PRESSURE: 48212000 295.983 47.4536 187.8 47.4536 367.244 -414.685 187.8 -414.685 -251.023 GPRESSURE: 48212000 225.104 -55.4539 214.694 123.155 404.681 -418.027 184.993 -357.25 -213.597 PRESSAVG: 48212000 17.7276 22.6994 -67.2136 22.6994 -35.8751 -13.3931 -67.2136 -13.3931 -25.5844 GPRESSAVG: 48212000 18.4443 25.552 -67.3281 20.6706 -36.2707 -13.5273 -66.5693 -14.1822 -25.2169 TIMING: 48212000 CPU: 92321.1, 0.00970566/step Wall: 92321.1, 0.00970566/step, 4.82048 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48212000 1926.0855 10571.3297 6883.0553 84.3758 -81168.4165 529.5854 0.0000 0.0000 24789.6117 -36384.3731 315.0296 -61173.9848 -36203.7847 312.9579 137.4016 138.7293 349892.3384 -14.5773 -14.3478 LDB: ============= START OF LOAD BALANCING ============== 92324.2 LDB: ============== END OF LOAD BALANCING =============== 92324.2 LDB: =============== DONE WITH MIGRATION ================ 92324.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92324.6 LDB: Largest compute 2503 load 0.043860 is 13.3% of average load 0.330685 LDB: Average compute 0.012517 is 3.8% of average load 0.330685 LDB: TIME 92324.6 LOAD: AVG 0.330685 MAX 0.350594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92324.6 LOAD: AVG 0.330685 MAX 0.350594 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92324.6 LOAD: AVG 0.330685 MAX 0.350051 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92324.6 LDB: =============== DONE WITH MIGRATION ================ 92324.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48212500 295.271 -230.081 242.575 -230.081 334.362 -13.0052 242.575 -13.0052 75.0786 GPRESSURE: 48212500 498.144 -23.3246 317.281 -71.2741 311.135 14.4335 245.987 -14.9073 -29.1854 PRESSAVG: 48212500 -7.21508 -20.4469 -23.5134 -20.4469 12.9949 -53.0478 -23.5134 -53.0478 4.80324 GPRESSAVG: 48212500 -9.51975 -20.3272 -23.4419 -21.844 13.7221 -53.5808 -23.3066 -53.021 4.26356 TIMING: 48212500 CPU: 92325.9, 0.00969324/step Wall: 92325.9, 0.00969324/step, 4.81296 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48212500 1912.4016 10629.1531 6875.5765 101.8690 -80787.1523 314.7600 0.0000 0.0000 24349.7870 -36603.6051 309.4403 -60953.3921 -36429.7111 312.9657 234.9041 260.0313 350309.2312 3.5277 2.8220 PRESSURE: 48213000 419.626 166.711 -373.249 166.711 -464.427 353.835 -373.249 353.835 -149.728 GPRESSURE: 48213000 422.975 -52.749 -419.712 280.156 -409.092 254.628 -302.467 423.476 -88.5341 PRESSAVG: 48213000 78.5694 7.64107 -27.07 7.64107 -35.2201 -46.0541 -27.07 -46.0541 26.2329 GPRESSAVG: 48213000 78.1699 6.51477 -26.8409 7.93793 -34.551 -48.279 -26.5376 -45.7521 25.7567 TIMING: 48213000 CPU: 92330.7, 0.00966477/step Wall: 92330.7, 0.00966477/step, 4.79748 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48213000 1946.4904 10442.2361 6854.4528 86.3600 -81346.3517 473.3042 0.0000 0.0000 24407.0815 -37136.4267 310.1684 -61543.5082 -36962.0594 310.8740 -64.8427 -24.8835 349886.5118 23.1941 23.1252 PRESSURE: 48213500 -43.0537 26.8565 -66.8456 26.8565 329.9 -77.3848 -66.8456 -77.3848 -586.024 GPRESSURE: 48213500 26.1234 95.1347 -278.17 102.573 332.375 -93.6855 -62.7049 -82.8496 -508.699 PRESSAVG: 48213500 1.28969 22.2184 -31.5973 22.2184 -2.0495 -11.1287 -31.5973 -11.1287 -11.5748 GPRESSAVG: 48213500 2.1643 23.1451 -33.5972 22.4937 -3.23144 -9.514 -30.6549 -11.5369 -11.6119 TIMING: 48213500 CPU: 92335.6, 0.00969217/step Wall: 92335.6, 0.00969217/step, 4.80974 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48213500 1919.1669 10379.4681 6896.3378 96.6126 -81583.6970 523.2151 0.0000 0.0000 24395.2585 -37373.6381 310.0181 -61768.8966 -37195.4488 310.1886 -99.7259 -50.0669 347616.7085 -4.1115 -4.2263 LDB: ============= START OF LOAD BALANCING ============== 92339.7 LDB: ============== END OF LOAD BALANCING =============== 92339.7 LDB: =============== DONE WITH MIGRATION ================ 92339.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92340.1 LDB: Largest compute 91 load 0.049053 is 14.9% of average load 0.329812 LDB: Average compute 0.012462 is 3.8% of average load 0.329812 LDB: TIME 92340.1 LOAD: AVG 0.329812 MAX 0.358382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92340.1 LOAD: AVG 0.329812 MAX 0.358382 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92340.1 LOAD: AVG 0.329812 MAX 0.348906 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92340.1 LDB: =============== DONE WITH MIGRATION ================ 92340.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48214000 488.154 38.6433 -197.055 38.6433 555.872 -114.58 -197.055 -114.58 303.797 GPRESSURE: 48214000 561.12 53.1698 -88.5202 284.295 665.993 -77.7305 -64.4134 -152.206 202.339 PRESSAVG: 48214000 17.9252 -27.9382 -4.72664 -27.9382 -39.6669 46.6967 -4.72664 46.6967 37.4753 GPRESSAVG: 48214000 16.6997 -27.5171 -3.14182 -29.9455 -41.0434 45.6939 -4.05211 45.6495 38.0958 TIMING: 48214000 CPU: 92340.4, 0.00966356/step Wall: 92340.4, 0.00966356/step, 4.7942 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48214000 1892.4970 10354.9721 6821.4320 98.6057 -81589.7679 756.5031 0.0000 0.0000 24552.8939 -37112.8640 312.0214 -61665.7579 -36935.8431 309.2154 449.2741 476.4842 349529.4985 5.2445 4.5841 PRESSURE: 48214500 -112.63 92.4661 59.0241 92.4661 355.968 100.463 59.0241 100.463 38.2193 GPRESSURE: 48214500 -72.0987 -63.7029 25.9917 130.831 353.35 7.75486 46.9512 -37.562 71.0358 PRESSAVG: 48214500 18.4879 29.31 -38.1935 29.31 35.1396 9.58211 -38.1935 9.58211 19.4319 GPRESSAVG: 48214500 16.8883 29.4455 -37.0627 30.3405 36.826 9.35696 -40.5406 7.85523 19.6956 TIMING: 48214500 CPU: 92345.3, 0.0097094/step Wall: 92345.3, 0.0097094/step, 4.81559 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48214500 1876.0081 10605.4488 6931.6748 106.1778 -81241.5440 523.2059 0.0000 0.0000 24355.3494 -36843.6792 309.5109 -61199.0287 -36658.8083 310.5791 93.8524 117.4289 348991.4000 24.3531 24.4700 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 131.711 -223.197 -515.677 -223.197 -73.5461 -103.622 -515.677 -103.622 240.956 GPRESSURE: 48215000 129.615 -231.767 -524.566 -94.9566 -19.5175 7.02571 -462.15 -172.404 200.963 PRESSAVG: 48215000 -17.0803 1.95973 -10.5059 1.95973 39.5166 -7.26568 -10.5059 -7.26568 16.9737 GPRESSAVG: 48215000 -16.1272 4.42232 -13.05 2.33457 36.7291 -8.59492 -10.3449 -5.15615 17.7985 TIMING: 48215000 CPU: 92350.1, 0.00971603/step Wall: 92350.1, 0.00971603/step, 4.81753 hours remaining, 3952.136719 MB of memory 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 1893.5695 10483.3465 6890.7208 80.8277 -81358.6429 654.0496 0.0000 0.0000 24442.3488 -36913.7800 310.6165 -61356.1289 -36740.7451 311.5071 99.7071 103.6868 350469.5863 13.1367 12.8001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48215000 LDB: ============= START OF LOAD BALANCING ============== 92355.2 LDB: ============== END OF LOAD BALANCING =============== 92355.2 LDB: =============== DONE WITH MIGRATION ================ 92355.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92355.6 LDB: Largest compute 606 load 0.043724 is 13.3% of average load 0.329934 LDB: Average compute 0.012481 is 3.8% of average load 0.329934 LDB: TIME 92355.6 LOAD: AVG 0.329934 MAX 0.354056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92355.6 LOAD: AVG 0.329934 MAX 0.354056 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92355.6 LOAD: AVG 0.329934 MAX 0.348235 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92355.6 LDB: =============== DONE WITH MIGRATION ================ 92355.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48215500 -65.0217 193.322 34.2406 193.322 -165.016 422.382 34.2406 422.382 6.99521 GPRESSURE: 48215500 107.538 116.322 7.79094 151.107 -172.58 317.764 96.5197 192.684 -64.0643 PRESSAVG: 48215500 67.8961 1.56774 32.372 1.56774 -17.5471 19.0335 32.372 19.0335 -11.7646 GPRESSAVG: 48215500 68.5941 0.428828 32.2784 0.541415 -17.2603 17.2888 31.5548 18.5813 -12.0299 TIMING: 48215500 CPU: 92355, 0.00969581/step Wall: 92355, 0.00969581/step, 4.80616 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48215500 1950.9192 10454.6979 6854.2487 96.7226 -81007.4818 479.0249 0.0000 0.0000 24376.0153 -36795.8532 309.7736 -61171.8685 -36617.2952 311.7044 -74.3476 -43.0355 351650.2682 12.8615 13.1013 PRESSURE: 48216000 -32.4713 132.564 -28.1112 132.564 -80.5795 -195.893 -28.1112 -195.893 567.525 GPRESSURE: 48216000 155.665 96.301 -83.7283 71.6676 -111.416 -78.664 -90.6622 -2.11767 525.144 PRESSAVG: 48216000 62.4726 16.9923 38.9688 16.9923 -60.9838 -3.88898 38.9688 -3.88898 -3.11031 GPRESSAVG: 48216000 63.1254 16.0275 37.6004 16.8626 -62.0172 -2.61613 38.4118 -4.64483 -2.18409 TIMING: 48216000 CPU: 92359.8, 0.00969396/step Wall: 92359.8, 0.00969396/step, 4.8039 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48216000 1893.5960 10427.8053 6889.0421 89.1550 -81528.4279 623.7488 0.0000 0.0000 24503.4682 -37101.6124 311.3933 -61605.0807 -36920.4840 310.2971 151.4915 189.7974 349654.1985 -0.5405 -0.3586 PRESSURE: 48216500 -420.228 19.6745 111.255 19.6745 -142.759 -80.7571 111.255 -80.7571 -35.0304 GPRESSURE: 48216500 -282.17 -114.906 129.725 2.49003 -103.191 -267.219 55.3501 -88.9254 -138.992 PRESSAVG: 48216500 22.0674 4.59579 2.69479 4.59579 -57.7762 -11.8812 2.69479 -11.8812 23.7511 GPRESSAVG: 48216500 21.7852 6.94692 2.5692 6.20037 -56.804 -12.4419 1.33838 -12.4745 23.5205 TIMING: 48216500 CPU: 92364.7, 0.00968828/step Wall: 92364.7, 0.00968828/step, 4.79973 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48216500 1890.9206 10507.1431 6885.3285 84.6116 -81370.6030 588.1797 0.0000 0.0000 24504.6602 -36909.7595 311.4084 -61414.4197 -36732.8923 309.7350 -199.3390 -174.7842 350733.7737 -3.9859 -3.8328 LDB: ============= START OF LOAD BALANCING ============== 92370.7 LDB: ============== END OF LOAD BALANCING =============== 92370.7 LDB: =============== DONE WITH MIGRATION ================ 92370.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92371.1 LDB: Largest compute 2601 load 0.041039 is 12.4% of average load 0.330064 LDB: Average compute 0.012478 is 3.8% of average load 0.330064 LDB: TIME 92371.1 LOAD: AVG 0.330064 MAX 0.355347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92371.1 LOAD: AVG 0.330064 MAX 0.355347 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92371.1 LOAD: AVG 0.330064 MAX 0.349102 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92371.1 LDB: =============== DONE WITH MIGRATION ================ 92371.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48217000 -19.1892 -250.931 22.3542 -250.931 159.756 -149.724 22.3542 -149.724 240.91 GPRESSURE: 48217000 21.9316 -252.152 70.7132 -240.592 199.598 -17.0215 -73.7514 -125.031 218.854 PRESSAVG: 48217000 65.0338 -25.6985 -33.3413 -25.6985 -32.4849 -5.58675 -33.3413 -5.58675 3.61322 GPRESSAVG: 48217000 66.0074 -27.1654 -31.4202 -24.3293 -33.7658 -4.59491 -33.4873 -3.68369 2.25983 TIMING: 48217000 CPU: 92369.5, 0.00972475/step Wall: 92369.5, 0.00972475/step, 4.81645 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48217000 1878.8432 10468.3880 6907.2981 89.2986 -81506.5884 609.4404 0.0000 0.0000 24420.6561 -37132.6639 310.3409 -61553.3201 -36953.4806 310.5090 127.1590 146.7943 349765.7981 12.0540 11.5005 PRESSURE: 48217500 84.4505 -165.238 141.679 -165.238 -32.2366 -113.537 141.679 -113.537 34.847 GPRESSURE: 48217500 190.331 -270.376 214.802 -141.403 -70.6714 -88.574 -206.508 -37.2927 -63.1486 PRESSAVG: 48217500 53.4536 -50.4247 -13.2495 -50.4247 -32.9782 -27.0024 -13.2495 -27.0024 -17.0792 GPRESSAVG: 48217500 52.9073 -51.0652 -15.435 -50.1997 -32.4407 -28.1135 -13.0066 -28.3539 -17.4305 TIMING: 48217500 CPU: 92374.4, 0.00963131/step Wall: 92374.4, 0.00963131/step, 4.76884 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48217500 1949.9576 10496.1573 6853.3078 85.4762 -81323.2848 631.9560 0.0000 0.0000 24185.0659 -37121.3641 307.3470 -61306.4300 -36942.4953 310.3499 29.0203 18.8370 350955.4592 1.1321 1.0120 PRESSURE: 48218000 -617.39 74.6031 -17.2854 74.6031 97.4226 74.6039 -17.2854 74.6039 -8.64995 GPRESSURE: 48218000 -431.815 238.903 -201.083 -11.0455 -69.9528 172.746 -108.053 -139.568 20.702 PRESSAVG: 48218000 48.3179 -16.4463 -49.7533 -16.4463 -16.0057 4.37691 -49.7533 4.37691 42.433 GPRESSAVG: 48218000 49.7552 -16.858 -52.2261 -17.7323 -14.6546 5.41021 -49.9668 4.91964 40.7059 TIMING: 48218000 CPU: 92379.2, 0.00968268/step Wall: 92379.2, 0.00968268/step, 4.79293 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48218000 1908.6553 10554.3008 6878.9021 87.2343 -81490.9774 604.6056 0.0000 0.0000 24234.9888 -37222.2906 307.9814 -61457.2794 -37052.0622 310.3826 -176.2056 -160.3554 350751.3793 24.9151 25.2688 PRESSURE: 48218500 -130.845 -18.7694 -147.072 -18.7694 15.8286 100.839 -147.072 100.839 -222.928 GPRESSURE: 48218500 -90.4263 -15.9145 -265.794 92.0531 -17.7512 175.969 -72.0981 22.4979 -172.847 PRESSAVG: 48218500 65.3245 -23.4635 -33.0597 -23.4635 -63.9873 6.32533 -33.0597 6.32533 1.07407 GPRESSAVG: 48218500 64.5298 -24.0285 -32.5328 -22.3455 -62.4295 5.78556 -32.6068 6.40704 2.47233 TIMING: 48218500 CPU: 92384, 0.00968501/step Wall: 92384, 0.00968501/step, 4.79274 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48218500 1930.5993 10346.3696 6888.0899 87.2360 -81345.6950 580.6569 0.0000 0.0000 24496.5430 -37016.2004 311.3053 -61512.7434 -36839.9709 309.7970 -112.6481 -93.6747 350235.7155 0.8037 1.5242 LDB: ============= START OF LOAD BALANCING ============== 92386.2 LDB: ============== END OF LOAD BALANCING =============== 92386.2 LDB: =============== DONE WITH MIGRATION ================ 92386.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92386.6 LDB: Largest compute 2612 load 0.043530 is 13.2% of average load 0.329087 LDB: Average compute 0.012440 is 3.8% of average load 0.329087 LDB: TIME 92386.6 LOAD: AVG 0.329087 MAX 0.353217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92386.6 LOAD: AVG 0.329087 MAX 0.353217 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92386.6 LOAD: AVG 0.329087 MAX 0.348399 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92386.6 LDB: =============== DONE WITH MIGRATION ================ 92386.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48219000 25.6761 -207.173 96.7932 -207.173 36.9422 235.458 96.7932 235.458 -193.889 GPRESSURE: 48219000 19.6763 -217.374 202.329 -74.3504 116.137 241.417 7.85867 76.5256 -294.719 PRESSAVG: 48219000 44.0153 -27.0949 40.4919 -27.0949 -53.7181 -23.6461 40.4919 -23.6461 23.7095 GPRESSAVG: 48219000 44.9208 -29.3435 40.8455 -25.313 -51.7601 -21.4798 39.6232 -24.7076 22.0167 TIMING: 48219000 CPU: 92388.9, 0.00967859/step Wall: 92388.9, 0.00967859/step, 4.78822 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48219000 1886.7480 10285.3539 6891.4314 86.6181 -81272.1133 626.9350 0.0000 0.0000 24387.4338 -37107.5931 309.9187 -61495.0269 -36931.0344 309.2205 -43.7570 -52.9686 351261.7627 4.6689 5.0591 PRESSURE: 48219500 486.126 -83.6409 71.1443 -83.6409 90.1202 155.982 71.1443 155.982 489.236 GPRESSURE: 48219500 407.698 -55.4542 203.517 17.114 250.603 97.4587 -168.383 250.755 518.914 PRESSAVG: 48219500 52.4202 -28.72 6.53111 -28.72 -4.04504 19.4271 6.53111 19.4271 -2.79772 GPRESSAVG: 48219500 52.5854 -28.9189 6.96645 -30.4032 -4.89676 20.2496 5.72872 19.5136 -2.69775 TIMING: 48219500 CPU: 92393.7, 0.00963785/step Wall: 92393.7, 0.00963785/step, 4.76672 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48219500 1859.3406 10356.5510 6944.6900 95.2006 -81826.7497 916.9251 0.0000 0.0000 24479.1791 -37174.8632 311.0846 -61654.0424 -37000.2588 309.5582 355.1606 392.4049 349558.9994 15.1925 14.9970 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 530.929 -99.5002 -219.938 -99.5002 65.8524 162.957 -219.938 162.957 146.22 GPRESSURE: 48220000 517.958 -99.87 -214.66 46.6764 -29.9711 300.255 -85.2252 -76.6237 290.488 PRESSAVG: 48220000 78.3232 -16.5557 -32.6865 -16.5557 -107.057 52.6133 -32.6865 52.6133 -11.0803 GPRESSAVG: 48220000 77.502 -15.3562 -32.6903 -14.8858 -107.606 53.1103 -32.8364 51.7736 -10.1829 TIMING: 48220000 CPU: 92398.6, 0.00977416/step Wall: 92398.6, 0.00977416/step, 4.83278 hours remaining, 3952.136719 MB of memory 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 1879.7257 10307.7762 6933.4083 94.7666 -81311.0474 519.7583 0.0000 0.0000 24334.9613 -37240.6510 309.2519 -61575.6123 -37060.0133 310.5429 247.6672 259.4918 349208.7693 -13.2713 -13.4289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48220000 LDB: ============= START OF LOAD BALANCING ============== 92401.8 LDB: ============== END OF LOAD BALANCING =============== 92401.8 LDB: =============== DONE WITH MIGRATION ================ 92401.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92402.1 LDB: Largest compute 2503 load 0.043146 is 13.0% of average load 0.330844 LDB: Average compute 0.012492 is 3.8% of average load 0.330844 LDB: TIME 92402.1 LOAD: AVG 0.330844 MAX 0.357449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92402.2 LOAD: AVG 0.330844 MAX 0.357449 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92402.2 LOAD: AVG 0.330844 MAX 0.350119 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92402.2 LDB: =============== DONE WITH MIGRATION ================ 92402.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48220500 255.562 60.5394 228.153 60.5394 -83.7628 256.605 228.153 256.605 78.5444 GPRESSURE: 48220500 272.823 62.8557 207.59 162.035 -32.3699 125.824 238.357 223.26 54.4104 PRESSAVG: 48220500 1.03316 22.4781 11.1444 22.4781 -14.9862 32.4355 11.1444 32.4355 8.33469 GPRESSAVG: 48220500 0.371408 20.9591 10.4708 23.9261 -15.148 31.1744 12.8323 31.3143 7.45306 TIMING: 48220500 CPU: 92403.5, 0.00980511/step Wall: 92403.5, 0.00980511/step, 4.84672 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48220500 1936.2457 10307.3468 6860.5196 74.3610 -81589.5583 553.2117 0.0000 0.0000 24445.5464 -37412.3272 310.6572 -61857.8735 -37237.4434 309.1527 83.4480 98.2880 348614.4072 -1.8728 -2.4412 PRESSURE: 48221000 -398.331 231.342 195.327 231.342 69.7902 193.161 195.327 193.161 -376.086 GPRESSURE: 48221000 -398.004 368.493 154.64 111.308 85.713 150.086 233.315 347.49 -231.58 PRESSAVG: 48221000 61.3252 -8.79142 -25.1795 -8.79142 -10.2312 33.3481 -25.1795 33.3481 9.78372 GPRESSAVG: 48221000 63.6889 -7.57354 -25.5021 -7.96005 -10.9684 31.9785 -26.8773 33.2394 10.8009 TIMING: 48221000 CPU: 92408.4, 0.00975057/step Wall: 92408.4, 0.00975057/step, 4.81841 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48221000 1943.0507 10467.4878 6853.0859 97.4290 -81551.4104 661.5701 0.0000 0.0000 24368.0305 -37160.7564 309.6721 -61528.7869 -36982.9996 309.1643 -234.8756 -181.2905 349862.5370 20.2926 21.1738 PRESSURE: 48221500 408.478 -179.717 -116.694 -179.717 123.312 42.4494 -116.694 42.4494 -393.374 GPRESSURE: 48221500 397.308 -58.1857 -177.979 -138.756 165.541 -25.8758 -67.8718 -214.016 -323.988 PRESSAVG: 48221500 78.2284 47.1984 -47.7019 47.1984 -57.5312 -34.0336 -47.7019 -34.0336 -8.13827 GPRESSAVG: 48221500 78.2713 49.6402 -49.0786 47.0423 -58.3664 -34.5693 -49.0137 -33.7956 -5.52509 TIMING: 48221500 CPU: 92413.2, 0.00974348/step Wall: 92413.2, 0.00974348/step, 4.81355 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48221500 1934.3860 10457.6306 6875.1686 97.7338 -81641.4868 696.1528 0.0000 0.0000 24482.6164 -37097.7987 311.1283 -61580.4151 -36937.4232 310.4601 46.1386 79.6203 349853.3980 4.1863 4.7933 LDB: ============= START OF LOAD BALANCING ============== 92417.4 LDB: ============== END OF LOAD BALANCING =============== 92417.4 LDB: =============== DONE WITH MIGRATION ================ 92417.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92417.8 LDB: Largest compute 2503 load 0.043318 is 13.2% of average load 0.329123 LDB: Average compute 0.012448 is 3.8% of average load 0.329123 LDB: TIME 92417.8 LOAD: AVG 0.329123 MAX 0.352755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92417.8 LOAD: AVG 0.329123 MAX 0.352755 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92417.8 LOAD: AVG 0.329123 MAX 0.347508 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92417.8 LDB: =============== DONE WITH MIGRATION ================ 92417.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48222000 -56.6713 -18.9493 13.1694 -18.9493 250.345 -210.787 13.1694 -210.787 -236.585 GPRESSURE: 48222000 -22.8919 12.6268 -99.6236 -48.4559 316.717 -425.918 56.765 -122.614 -287.223 PRESSAVG: 48222000 -68.0972 -47.8166 -26.0719 -47.8166 52.6201 -9.09504 -26.0719 -9.09504 5.31045 GPRESSAVG: 48222000 -68.4432 -49.0823 -27.2847 -47.1583 53.1373 -9.31863 -23.9777 -9.63811 5.95767 TIMING: 48222000 CPU: 92418.1, 0.00976701/step Wall: 92418.1, 0.00976701/step, 4.82382 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48222000 1935.7984 10469.5436 6862.4854 91.3000 -81440.3487 775.4469 0.0000 0.0000 24393.0574 -36912.7170 309.9901 -61305.7744 -36745.4838 311.2924 -14.3038 2.2007 351552.8731 -3.3889 -3.1161 PRESSURE: 48222500 -380.474 148.957 34.4412 148.957 -55.6324 -66.8094 34.4412 -66.8094 352.263 GPRESSURE: 48222500 -319.62 84.7007 92.401 72.3583 -63.5382 -92.9523 -77.4384 -107.706 345.766 PRESSAVG: 48222500 -46.525 2.89732 -8.36194 2.89732 59.6051 -5.13669 -8.36194 -5.13669 -26.7875 GPRESSAVG: 48222500 -47.0209 4.63237 -6.99998 2.93717 59.6073 -4.42927 -8.15422 -5.34674 -27.6379 TIMING: 48222500 CPU: 92423, 0.00972958/step Wall: 92423, 0.00972958/step, 4.80398 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48222500 1917.5009 10374.4687 6915.4699 81.9045 -81128.0041 599.4968 0.0000 0.0000 24540.7327 -36698.4306 311.8668 -61239.1633 -36526.2715 310.8187 -27.9479 -12.4643 351937.6652 -4.5691 -5.0171 PRESSURE: 48223000 -223.317 -74.1582 -357.644 -74.1582 135.011 -359.295 -357.644 -359.295 -107.375 GPRESSURE: 48223000 -297.115 48.5839 -378.622 -39.3745 208.778 -373.762 -222.703 -429.014 -72.5745 PRESSAVG: 48223000 -47.8606 22.9047 18.7176 22.9047 26.8206 -15.0492 18.7176 -15.0492 -4.64607 GPRESSAVG: 48223000 -47.8629 21.0703 17.3751 23.11 27.0024 -15.2229 20.3025 -16.6751 -5.40177 TIMING: 48223000 CPU: 92427.8, 0.00970362/step Wall: 92427.8, 0.00970362/step, 4.78981 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48223000 1833.3434 10477.8139 6855.5627 73.8299 -81302.4502 714.0861 0.0000 0.0000 24671.8808 -36675.9334 313.5335 -61347.8142 -36502.9799 311.2966 -65.2269 -53.6370 351584.1686 -8.5620 -8.7541 LDB: ============= START OF LOAD BALANCING ============== 92432.9 LDB: ============== END OF LOAD BALANCING =============== 92432.9 LDB: =============== DONE WITH MIGRATION ================ 92432.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92433.3 LDB: Largest compute 2503 load 0.043300 is 13.1% of average load 0.330830 LDB: Average compute 0.012481 is 3.8% of average load 0.330830 LDB: TIME 92433.3 LOAD: AVG 0.33083 MAX 0.353777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92433.3 LOAD: AVG 0.33083 MAX 0.353777 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92433.3 LOAD: AVG 0.33083 MAX 0.350329 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92433.3 LDB: =============== DONE WITH MIGRATION ================ 92433.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48223500 343.844 -78.8062 76.071 -78.8062 -405.466 -34.1596 76.071 -34.1596 -281.962 GPRESSURE: 48223500 271.488 -112.551 -60.4208 -69.7332 -314.635 -84.7421 218.41 -188.001 -195.813 PRESSAVG: 48223500 16.561 7.71917 29.8529 7.71917 35.3995 -52.2416 29.8529 -52.2416 22.088 GPRESSAVG: 48223500 16.6146 7.62993 30.0854 7.87998 33.5509 -52.2727 29.6679 -53.067 21.5196 TIMING: 48223500 CPU: 92432.7, 0.00972278/step Wall: 92432.7, 0.00972278/step, 4.79792 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48223500 1904.1944 10418.4120 6880.3674 91.8527 -81339.0122 616.8085 0.0000 0.0000 24416.9534 -37010.4239 310.2938 -61427.3773 -36838.3072 311.4944 -114.5280 -79.6534 348627.2970 24.6828 23.8950 PRESSURE: 48224000 162.804 141.765 -500.321 141.765 468.87 47.8989 -500.321 47.8989 66.5693 GPRESSURE: 48224000 217.472 160.104 -557.39 98.7973 517.296 79.4454 -349.309 100.779 51.9028 PRESSAVG: 48224000 -35.3311 44.098 -9.74718 44.098 9.85371 -87.3599 -9.74718 -87.3599 28.4751 GPRESSAVG: 48224000 -34.3833 45.364 -8.93714 43.4854 11.3571 -86.0991 -7.7468 -86.2903 28.1597 TIMING: 48224000 CPU: 92437.6, 0.00972986/step Wall: 92437.6, 0.00972986/step, 4.80006 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48224000 1848.7018 10461.0129 6815.1768 85.2811 -81492.3104 650.5014 0.0000 0.0000 24127.6431 -37503.9934 306.6172 -61631.6365 -37319.8136 309.5287 232.7479 262.2235 348950.8583 0.9993 1.7112 PRESSURE: 48224500 -149.43 128.609 326.639 128.609 -5.25329 60.9502 326.639 60.9502 -1057.01 GPRESSURE: 48224500 -349.937 140.046 155.388 111.98 87.1707 -16.6453 163.436 13.0962 -890.311 PRESSAVG: 48224500 21.1176 44.454 -15.3874 44.454 -7.78209 62.7559 -15.3874 62.7559 -12.4244 GPRESSAVG: 48224500 20.0177 46.4673 -14.9954 43.3258 -8.33068 61.8963 -14.2518 60.6599 -12.7522 TIMING: 48224500 CPU: 92442.4, 0.00971261/step Wall: 92442.4, 0.00971261/step, 4.79021 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48224500 1974.0894 10396.9268 6917.1939 75.9993 -81564.0328 711.7170 0.0000 0.0000 24339.0704 -37149.0360 309.3041 -61488.1064 -36981.4684 309.4362 -403.8986 -384.3591 351085.0608 0.3037 -0.3551 LDB: ============= START OF LOAD BALANCING ============== 92448.5 LDB: ============== END OF LOAD BALANCING =============== 92448.5 LDB: =============== DONE WITH MIGRATION ================ 92448.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92448.9 LDB: Largest compute 2612 load 0.043294 is 13.1% of average load 0.331050 LDB: Average compute 0.012505 is 3.8% of average load 0.331050 LDB: TIME 92448.9 LOAD: AVG 0.33105 MAX 0.357227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92448.9 LOAD: AVG 0.33105 MAX 0.357227 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92448.9 LOAD: AVG 0.33105 MAX 0.349918 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92448.9 LDB: =============== DONE WITH MIGRATION ================ 92448.9 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 301.193 -16.4552 527.046 -16.4552 -412.968 -192.56 527.046 -192.56 -551.639 GPRESSURE: 48225000 154.131 134.418 283.657 -17.723 -270.83 -263.776 462.401 -133.266 -475.837 PRESSAVG: 48225000 22.9083 17.3666 11.7392 17.3666 31.3637 -51.0601 11.7392 -51.0601 30.3895 GPRESSAVG: 48225000 23.6765 15.1946 11.7527 19.248 31.7595 -49.8828 8.89836 -50.9728 29.2767 TIMING: 48225000 CPU: 92447.3, 0.00971822/step Wall: 92447.3, 0.00971822/step, 4.79162 hours remaining, 3952.136719 MB of memory 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 1949.2991 10423.3188 6913.0906 94.8242 -81191.9623 547.0499 0.0000 0.0000 24389.2360 -36875.1436 309.9416 -61264.3796 -36686.5689 311.6639 -221.1378 -197.5118 351147.4633 28.2205 28.2376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48225000 PRESSURE: 48225500 -232.389 91.3414 23.8031 91.3414 -940.767 -106.573 23.8031 -106.573 -197.687 GPRESSURE: 48225500 -267.382 154.991 14.9827 245.02 -750.776 23.3887 -7.69675 -59.9488 -278.435 PRESSAVG: 48225500 0.242028 16.3874 5.38063 16.3874 14.946 -17.935 5.38063 -17.935 -5.44717 GPRESSAVG: 48225500 -1.20007 16.3432 4.91997 15.7458 16.4996 -17.3674 5.43078 -17.8211 -4.71781 TIMING: 48225500 CPU: 92452.1, 0.0095985/step Wall: 92452.1, 0.0095985/step, 4.73126 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48225500 1925.4441 10475.3770 6858.2711 87.0262 -81239.6026 502.2295 0.0000 0.0000 24530.8091 -36860.4456 311.7407 -61391.2546 -36681.4331 310.9682 -456.9478 -432.1977 351938.6164 3.2469 3.5273 PRESSURE: 48226000 58.869 -148.782 -109.727 -148.782 23.412 -10.3644 -109.727 -10.3644 188.076 GPRESSURE: 48226000 58.1494 99.1106 -224.017 -64.493 -25.9718 -41.3419 -90.3721 -143.813 186.608 PRESSAVG: 48226000 12.8331 -14.4565 -9.95816 -14.4565 -42.6604 -18.0067 -9.95816 -18.0067 -20.1355 GPRESSAVG: 48226000 12.4742 -14.4219 -8.70864 -14.1857 -41.5102 -18.3507 -7.51129 -16.887 -21.623 TIMING: 48226000 CPU: 92456.9, 0.00962319/step Wall: 92456.9, 0.00962319/step, 4.74209 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48226000 1899.4675 10486.0752 6837.0876 91.0188 -81275.6052 705.9855 0.0000 0.0000 24407.5226 -36848.4480 310.1740 -61255.9706 -36666.1196 311.2580 90.1189 72.9284 351275.6206 -16.6542 -16.8863 PRESSURE: 48226500 -119.347 61.0205 268.109 61.0205 -239.559 -66.0375 268.109 -66.0375 -43.4991 GPRESSURE: 48226500 -81.9475 163.381 132.131 42.1484 -170.76 -68.2357 55.7717 -84.5001 -131.349 PRESSAVG: 48226500 15.1146 37.7928 -18.006 37.7928 -17.1663 -0.788054 -18.006 -0.788054 -4.64941 GPRESSAVG: 48226500 16.7714 37.9845 -16.29 35.4978 -17.4128 1.34041 -19.5252 -4.00643 -4.37033 TIMING: 48226500 CPU: 92461.7, 0.00968457/step Wall: 92461.7, 0.00968457/step, 4.771 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48226500 1883.2895 10527.6637 6835.4374 77.8019 -81276.0094 626.7180 0.0000 0.0000 24405.4413 -36919.6575 310.1475 -61325.0988 -36746.5942 311.2946 -134.1353 -128.0188 350175.6158 -2.2337 -1.6706 LDB: ============= START OF LOAD BALANCING ============== 92463.9 LDB: ============== END OF LOAD BALANCING =============== 92463.9 LDB: =============== DONE WITH MIGRATION ================ 92463.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92464.3 LDB: Largest compute 2796 load 0.045410 is 13.7% of average load 0.330299 LDB: Average compute 0.012478 is 3.8% of average load 0.330299 LDB: TIME 92464.3 LOAD: AVG 0.330299 MAX 0.357387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92464.3 LOAD: AVG 0.330299 MAX 0.357387 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92464.3 LOAD: AVG 0.330299 MAX 0.349622 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92464.3 LDB: =============== DONE WITH MIGRATION ================ 92464.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48227000 119.309 61.4648 190.853 61.4648 -18.5501 87.839 190.853 87.839 140.379 GPRESSURE: 48227000 205.771 265.505 283.421 -12.049 -4.75689 19.7085 246.31 158.59 100.476 PRESSAVG: 48227000 48.2498 5.26411 37.5814 5.26411 -36.5458 -72.5646 37.5814 -72.5646 -0.915456 GPRESSAVG: 48227000 50.6034 5.61824 38.2249 4.81114 -38.1955 -74.5417 39.2052 -70.3167 -0.214087 TIMING: 48227000 CPU: 92466.6, 0.00970282/step Wall: 92466.6, 0.00970282/step, 4.77864 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48227000 1862.2098 10364.5076 6847.8991 87.2557 -81324.0801 641.5852 0.0000 0.0000 24235.3971 -37285.2256 307.9866 -61520.6227 -37119.6096 309.8755 80.3791 100.4966 350757.6788 3.5962 4.0646 PRESSURE: 48227500 34.2407 -243.82 -231.059 -243.82 123.263 -52.5687 -231.059 -52.5687 -530.433 GPRESSURE: 48227500 -89.0809 -115.681 -442.81 -84.6869 144.52 -16.0214 -392.069 -67.9578 -379.571 PRESSAVG: 48227500 28.7001 44.5449 59.8383 44.5449 -31.258 -28.3606 59.8383 -28.3606 6.55645 GPRESSAVG: 48227500 26.8624 42.1449 61.2467 47.7866 -30.5241 -28.7951 58.6563 -27.7955 6.05806 TIMING: 48227500 CPU: 92471.4, 0.0096996/step Wall: 92471.4, 0.0096996/step, 4.77571 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48227500 1883.7583 10486.6572 6861.1158 92.3742 -81167.6247 521.8996 0.0000 0.0000 24372.1322 -36949.6875 309.7242 -61321.8197 -36769.6566 310.1403 -124.3100 -108.0441 351992.9172 1.3329 0.7988 PRESSURE: 48228000 339.135 -1.41377 -79.5663 -1.41377 -121.492 -190.699 -79.5663 -190.699 -172.2 GPRESSURE: 48228000 277.709 141.102 -179.055 -178.217 -32.7966 -153.854 -44.147 -151.496 -152.128 PRESSAVG: 48228000 -46.0522 37.8834 -31.4472 37.8834 40.8474 17.4236 -31.4472 17.4236 14.6434 GPRESSAVG: 48228000 -46.2755 38.51 -29.6739 36.562 41.4355 15.0621 -28.8388 17.1704 14.8992 TIMING: 48228000 CPU: 92476.3, 0.00970807/step Wall: 92476.3, 0.00970807/step, 4.77853 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48228000 1872.6879 10582.1576 6840.1654 101.0672 -81389.6861 712.0247 0.0000 0.0000 24532.8283 -36748.7550 311.7664 -61281.5833 -36572.8384 311.7525 15.1474 30.9284 350693.9151 3.1462 3.3531 LDB: ============= START OF LOAD BALANCING ============== 92479.4 LDB: ============== END OF LOAD BALANCING =============== 92479.4 LDB: =============== DONE WITH MIGRATION ================ 92479.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92479.8 LDB: Largest compute 2612 load 0.044689 is 13.6% of average load 0.329566 LDB: Average compute 0.012459 is 3.8% of average load 0.329566 LDB: TIME 92479.8 LOAD: AVG 0.329566 MAX 0.351117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92479.8 LOAD: AVG 0.329566 MAX 0.351117 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92479.8 LOAD: AVG 0.329566 MAX 0.348312 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92479.8 LDB: =============== DONE WITH MIGRATION ================ 92479.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48228500 372.056 217.137 -53.9199 217.137 275.245 -87.3974 -53.9199 -87.3974 290.533 GPRESSURE: 48228500 460.807 200.177 -130.531 207.97 158.984 55.2106 188.744 -63.1183 402.533 PRESSAVG: 48228500 28.0621 70.9011 25.7794 70.9011 -15.2416 -43.2742 25.7794 -43.2742 -29.49 GPRESSAVG: 48228500 27.8486 71.3837 26.1873 71.8053 -15.6823 -41.5228 23.9498 -42.1361 -30.5855 TIMING: 48228500 CPU: 92481.1, 0.00963676/step Wall: 92481.1, 0.00963676/step, 4.74209 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48228500 1838.3718 10470.7138 6881.0165 86.3634 -81291.5721 633.7478 0.0000 0.0000 24379.0318 -37002.3269 309.8119 -61381.3587 -36827.8258 310.2568 312.6114 340.7746 351633.6556 -5.5565 -6.1397 PRESSURE: 48229000 35.5421 167.886 -232.965 167.886 156.262 -130.951 -232.965 -130.951 130.075 GPRESSURE: 48229000 -8.78179 -83.4001 -107.516 73.1456 175.911 -228.729 -124.398 -141.994 175.24 PRESSAVG: 48229000 37.303 81.5422 -6.97012 81.5422 -64.5192 -16.8602 -6.97012 -16.8602 -7.43525 GPRESSAVG: 48229000 38.8285 81.1235 -9.77597 82.8133 -64.7702 -17.9163 -6.55516 -15.8706 -6.02409 TIMING: 48229000 CPU: 92486, 0.00973162/step Wall: 92486, 0.00973162/step, 4.78742 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48229000 1893.4100 10463.3194 6898.7630 73.9009 -81129.8307 587.0355 0.0000 0.0000 24488.5774 -36724.8246 311.2040 -61213.4019 -36545.4861 310.5932 107.2930 114.1231 352646.0398 -11.5505 -10.6553 PRESSURE: 48229500 -143.875 488.33 401.882 488.33 -103.816 -58.703 401.882 -58.703 -494.546 GPRESSURE: 48229500 -82.2437 434.201 508.041 547.886 -179.356 -120.248 417.92 -16.7016 -467.914 PRESSAVG: 48229500 74.9532 39.9416 -17.1706 39.9416 -58.1379 13.619 -17.1706 13.619 3.89565 GPRESSAVG: 48229500 75.2287 42.2271 -17.2149 37.9566 -59.4989 15.1549 -18.0206 11.6237 3.34213 TIMING: 48229500 CPU: 92490.8, 0.00964874/step Wall: 92490.8, 0.00964874/step, 4.7453 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48229500 1948.6985 10394.6134 6920.5348 91.9001 -81071.2028 663.1165 0.0000 0.0000 24503.2042 -36549.1353 311.3899 -61052.3395 -36371.8026 310.5677 -247.4125 -243.1712 353225.8546 6.9036 6.3573 LDB: ============= START OF LOAD BALANCING ============== 92494.9 LDB: ============== END OF LOAD BALANCING =============== 92494.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92494.9 LDB: ============= START OF LOAD BALANCING ============== 92495.3 LDB: Largest compute 2612 load 0.042825 is 13.0% of average load 0.329696 LDB: Average compute 0.012427 is 3.8% of average load 0.329696 LDB: TIME 92495.3 LOAD: AVG 0.329696 MAX 0.35482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92495.3 LOAD: AVG 0.329696 MAX 0.35482 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92495.3 LOAD: AVG 0.329696 MAX 0.347881 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92495.3 LDB: =============== DONE WITH MIGRATION ================ 92495.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48230000 WRITING COORDINATES TO RESTART FILE AT STEP 48230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48230000 -101.139 -589.481 152.727 -589.481 -60.7352 69.8001 152.727 69.8001 318.517 GPRESSURE: 48230000 -17.6132 -379.225 131.12 -633.685 30.445 32.8053 124.75 170.841 221.856 PRESSAVG: 48230000 51.4413 -62.0716 -8.33452 -62.0716 -42.8513 -55.2056 -8.33452 -55.2056 1.05321 GPRESSAVG: 48230000 52.1582 -61.6454 -8.54281 -62.6425 -41.1548 -55.7303 -7.53421 -53.997 1.73959 TIMING: 48230000 CPU: 92495.7, 0.00972854/step Wall: 92495.7, 0.00972854/step, 4.7832 hours remaining, 3952.136719 MB of memory 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 1883.3204 10486.5597 6912.1242 86.8137 -80881.2567 406.8432 0.0000 0.0000 24348.5629 -36757.0326 309.4247 -61105.5955 -36567.4168 311.3286 52.2145 78.2293 350458.0512 3.2144 4.2476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48230000 PRESSURE: 48230500 426.678 -314.034 441.645 -314.034 420.07 33.6462 441.645 33.6462 184.936 GPRESSURE: 48230500 465.247 -195.908 327.249 -90.2836 478.546 55.414 340.125 50.098 236.063 PRESSAVG: 48230500 63.7259 37.5937 -20.2518 37.5937 -75.3831 -63.3614 -20.2518 -63.3614 20.8839 GPRESSAVG: 48230500 62.092 37.9188 -17.4945 38.1225 -77.2547 -64.9104 -20.5292 -64.6596 19.4161 TIMING: 48230500 CPU: 92500.5, 0.0096808/step Wall: 92500.5, 0.0096808/step, 4.75838 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48230500 1942.9532 10589.8731 6894.7237 86.2145 -81359.7287 610.0252 0.0000 0.0000 24179.5081 -37056.4309 307.2763 -61235.9390 -36878.5840 310.7742 343.8947 393.2854 351789.2709 3.0756 1.4178 PRESSURE: 48231000 -209.154 -64.2991 123.57 -64.2991 37.083 145.04 123.57 145.04 329.294 GPRESSURE: 48231000 -134.407 73.0682 52.544 10.3075 73.9507 -12.2533 120.536 99.0342 344.952 PRESSAVG: 48231000 9.92023 50.8781 6.6964 50.8781 -38.3252 -77.3929 6.6964 -77.3929 -12.6565 GPRESSAVG: 48231000 8.62062 48.7718 6.75281 52.3465 -39.604 -76.9759 5.58944 -76.0884 -12.8976 TIMING: 48231000 CPU: 92505.3, 0.00970275/step Wall: 92505.3, 0.00970275/step, 4.76783 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48231000 1951.0448 10428.0655 6867.5691 82.4866 -80862.9925 255.9116 0.0000 0.0000 24219.3331 -37058.5818 307.7824 -61277.9149 -36879.8778 310.3424 52.4075 94.8318 351065.8992 -13.6872 -14.6270 LDB: ============= START OF LOAD BALANCING ============== 92510.4 LDB: ============== END OF LOAD BALANCING =============== 92510.4 LDB: =============== DONE WITH MIGRATION ================ 92510.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92510.8 LDB: Largest compute 132 load 0.044528 is 13.5% of average load 0.329649 LDB: Average compute 0.012460 is 3.8% of average load 0.329649 LDB: TIME 92510.8 LOAD: AVG 0.329649 MAX 0.350947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92510.8 LOAD: AVG 0.329649 MAX 0.350947 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92510.8 LOAD: AVG 0.329649 MAX 0.346856 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92510.8 LDB: =============== DONE WITH MIGRATION ================ 92510.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48231500 -92.3585 385.66 285.179 385.66 -99.2901 -549.054 285.179 -549.054 -342.839 GPRESSURE: 48231500 -67.2155 303.846 248.19 321.203 68.7354 -577.698 332.336 -313.366 -425.63 PRESSAVG: 48231500 -16.5878 9.626 9.32188 9.626 31.9529 -47.4269 9.32188 -47.4269 6.93098 GPRESSAVG: 48231500 -15.3748 8.8952 8.18881 10.6489 31.1681 -48.5796 9.26142 -45.9095 7.86386 TIMING: 48231500 CPU: 92510.2, 0.00971105/step Wall: 92510.2, 0.00971105/step, 4.77055 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48231500 1879.6659 10415.2038 6939.5221 106.2628 -81291.1389 544.2535 0.0000 0.0000 24318.3965 -37087.8342 309.0413 -61406.2307 -36893.7710 310.8738 -178.1626 -141.3699 351128.4642 7.4320 7.8857 PRESSURE: 48232000 204.005 70.176 167.476 70.176 -190.581 -3.25375 167.476 -3.25375 -278.082 GPRESSURE: 48232000 256.888 -7.32481 137.701 210.069 -243.49 -145.826 28.3536 -16.5848 -338.707 PRESSAVG: 48232000 31.2291 85.5781 13.361 85.5781 -22.8349 -68.9798 13.361 -68.9798 4.93769 GPRESSAVG: 48232000 31.8013 88.1676 12.6202 85.2907 -22.6278 -67.5765 12.3539 -70.3435 4.60692 TIMING: 48232000 CPU: 92515, 0.00966847/step Wall: 92515, 0.00966847/step, 4.74829 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48232000 1962.5486 10483.9204 6941.2811 74.7871 -81544.2568 600.6592 0.0000 0.0000 24399.3155 -37081.7449 310.0697 -61481.0605 -36896.7258 310.0551 -88.2191 -108.4361 350318.9548 4.4439 4.5935 PRESSURE: 48232500 -277.02 -331.544 -56.7494 -331.544 -106.82 -52.722 -56.7494 -52.722 308.81 GPRESSURE: 48232500 -181.848 -366.748 109.763 -396.192 -199.843 -12.896 -57.0416 16.4841 428.541 PRESSAVG: 48232500 60.8372 7.93773 43.4043 7.93773 -32.345 -27.0028 43.4043 -27.0028 12.5701 GPRESSAVG: 48232500 61.9658 6.59258 44.0125 7.20944 -30.4855 -26.3064 43.8405 -28.8443 12.2867 TIMING: 48232500 CPU: 92519.9, 0.00971293/step Wall: 92519.9, 0.00971293/step, 4.76878 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48232500 1948.1471 10439.4506 6919.7589 82.7643 -81573.3579 565.2878 0.0000 0.0000 24420.8074 -37197.1418 310.3428 -61617.9492 -37012.2611 310.4469 -25.0100 15.6170 349128.6202 13.6875 14.5890 LDB: ============= START OF LOAD BALANCING ============== 92526 LDB: ============== END OF LOAD BALANCING =============== 92526 LDB: =============== DONE WITH MIGRATION ================ 92526 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92526.4 LDB: Largest compute 132 load 0.045712 is 13.9% of average load 0.328762 LDB: Average compute 0.012449 is 3.8% of average load 0.328762 LDB: TIME 92526.4 LOAD: AVG 0.328762 MAX 0.35235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92526.4 LOAD: AVG 0.328762 MAX 0.35235 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92526.4 LOAD: AVG 0.328762 MAX 0.347181 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92526.4 LDB: =============== DONE WITH MIGRATION ================ 92526.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48233000 -101.857 109.275 -219.406 109.275 17.214 213.369 -219.406 213.369 828.761 GPRESSURE: 48233000 -54.8266 -69.1019 -144.204 -97.1538 106.643 299.862 -143.94 405.594 762.751 PRESSAVG: 48233000 -41.9595 -0.231633 11.3233 -0.231633 41.8588 -7.65452 11.3233 -7.65452 25.3082 GPRESSAVG: 48233000 -41.2136 1.09291 12.6297 -1.37122 43.7033 -4.22491 10.1174 -7.69508 24.7451 TIMING: 48233000 CPU: 92524.8, 0.0098053/step Wall: 92524.8, 0.0098053/step, 4.81277 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48233000 1896.5069 10453.1910 6874.9113 108.6997 -81437.5042 508.5489 0.0000 0.0000 24442.6142 -37153.0321 310.6199 -61595.6464 -36960.7685 309.9550 248.0395 271.5225 349567.7868 8.4025 9.0783 PRESSURE: 48233500 -47.3643 -186.652 31.4548 -186.652 -445.736 -236.673 31.4548 -236.673 100.638 GPRESSURE: 48233500 -60.1521 -143.286 46.1766 -168.162 -229.443 -127.467 110.521 -113.774 -8.72873 PRESSAVG: 48233500 -44.5702 -65.2116 64.563 -65.2116 16.9898 -13.7724 64.563 -13.7724 7.94645 GPRESSAVG: 48233500 -45.7574 -65.0522 65.7812 -63.5984 17.2251 -15.1999 65.1381 -11.8042 7.16017 TIMING: 48233500 CPU: 92529.7, 0.00975238/step Wall: 92529.7, 0.00975238/step, 4.78544 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48233500 1848.1533 10475.9936 6887.2702 88.2826 -81538.4984 486.5518 0.0000 0.0000 24430.2379 -37322.0089 310.4626 -61752.2469 -37140.3465 309.3602 -130.8206 -99.4412 350708.1197 -6.5447 -7.1240 PRESSURE: 48234000 253.499 149.404 -96.4755 149.404 182.274 -226.599 -96.4755 -226.599 -584.5 GPRESSURE: 48234000 320.367 51.4687 -161.812 78.5234 160.109 -167.697 -175.969 -11.4369 -573.897 PRESSAVG: 48234000 -9.4914 -33.527 63.8555 -33.527 -29.6845 -72.6578 63.8555 -72.6578 0.0161074 GPRESSAVG: 48234000 -8.09919 -31.2563 62.201 -35.5297 -31.3872 -72.1105 62.3869 -71.4821 -0.695449 TIMING: 48234000 CPU: 92534.5, 0.00971642/step Wall: 92534.5, 0.00971642/step, 4.76644 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48234000 1951.5466 10469.2190 6854.5159 78.1763 -81700.0775 803.4277 0.0000 0.0000 24291.8179 -37251.3741 308.7036 -61543.1920 -37082.3273 309.1029 -49.5754 -31.1404 351721.5193 -13.0533 -13.3939 PRESSURE: 48234500 90.6697 156.332 -58.4308 156.332 -397.949 -595.995 -58.4308 -595.995 -111.42 GPRESSURE: 48234500 97.0928 108.467 -48.7665 191.953 -445.397 -697.014 -77.6685 -409.617 -54.3286 PRESSAVG: 48234500 -32.5138 36.2999 -21.1437 36.2999 34.0477 -59.1485 -21.1437 -59.1485 -0.830152 GPRESSAVG: 48234500 -32.3966 34.0418 -21.4499 38.0514 35.2961 -59.7063 -21.3509 -58.8535 -1.23481 TIMING: 48234500 CPU: 92539.4, 0.00971602/step Wall: 92539.4, 0.00971603/step, 4.7649 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48234500 1885.0378 10541.2725 6844.0937 78.9921 -81551.7736 574.5072 0.0000 0.0000 24540.2864 -37087.5839 311.8612 -61627.8703 -36919.3197 310.1744 -139.5664 -134.2109 350760.2984 0.2346 0.5549 LDB: ============= START OF LOAD BALANCING ============== 92541.6 LDB: ============== END OF LOAD BALANCING =============== 92541.6 LDB: =============== DONE WITH MIGRATION ================ 92541.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92542 LDB: Largest compute 2503 load 0.044376 is 13.4% of average load 0.331222 LDB: Average compute 0.012453 is 3.8% of average load 0.331222 LDB: TIME 92542 LOAD: AVG 0.331222 MAX 0.357459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92542 LOAD: AVG 0.331222 MAX 0.357459 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92542 LOAD: AVG 0.331222 MAX 0.350745 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92542 LDB: =============== DONE WITH MIGRATION ================ 92542 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 -289.16 102.73 -262.512 102.73 857.972 -81.2709 -262.512 -81.2709 -379.44 GPRESSURE: 48235000 -116.024 152.392 -217.49 118.054 654.384 -20.5571 -280.851 -168.253 -290.063 PRESSAVG: 48235000 -18.1718 30.6242 10.7249 30.6242 34.6511 -51.7051 10.7249 -51.7051 6.79486 GPRESSAVG: 48235000 -17.1799 32.4176 12.7071 29.2724 33.5987 -51.6501 10.5415 -52.7474 7.0431 TIMING: 48235000 CPU: 92544.3, 0.0097668/step Wall: 92544.3, 0.0097668/step, 4.78845 hours remaining, 3952.136719 MB of memory 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 1918.9715 10592.7390 6895.1225 84.7850 -81438.3328 630.7992 0.0000 0.0000 24396.3435 -36919.5722 310.0319 -61315.9157 -36749.4137 310.8375 63.1240 82.7655 351160.1113 7.7581 7.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48235000 PRESSURE: 48235500 -417.482 109.933 30.3232 109.933 -309.94 -331.354 30.3232 -331.354 224.417 GPRESSURE: 48235500 -307.555 152.457 40.3771 8.04341 -345.124 -234.466 -91.0213 -507.494 272.022 PRESSAVG: 48235500 -29.4267 39.5552 3.32425 39.5552 55.171 -4.32488 3.32425 -4.32488 21.9838 GPRESSAVG: 48235500 -29.9134 39.7863 2.2783 40.7434 55.1246 -4.80971 3.29252 -4.35429 20.483 TIMING: 48235500 CPU: 92549.1, 0.00974017/step Wall: 92549.1, 0.00974017/step, 4.77404 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48235500 1888.7724 10369.4432 6867.1934 76.8583 -81469.8965 550.2153 0.0000 0.0000 24479.5740 -37237.8398 311.0896 -61717.4138 -37053.0726 310.3246 -167.6683 -126.8858 350787.4039 15.9094 15.2314 PRESSURE: 48236000 -178.267 -268.429 147.505 -268.429 -358.378 -82.4726 147.505 -82.4726 184.109 GPRESSURE: 48236000 -136.115 -249.48 122.249 78.8765 -361.865 -25.3266 221.691 -135.956 191.719 PRESSAVG: 48236000 14.5245 35.0578 -15.1821 35.0578 25.7658 20.7344 -15.1821 20.7344 5.56031 GPRESSAVG: 48236000 13.0539 32.8745 -15.1863 35.0415 25.9053 21.4484 -12.8674 20.5738 6.65696 TIMING: 48236000 CPU: 92554, 0.00975036/step Wall: 92554, 0.00975036/step, 4.77768 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48236000 1929.5934 10420.2119 6923.7148 94.3260 -81319.8722 596.1505 0.0000 0.0000 24434.7602 -36921.1155 310.5201 -61355.8757 -36736.5418 310.0194 -117.5121 -102.0870 350223.2380 15.2835 15.2054 LDB: ============= START OF LOAD BALANCING ============== 92557.2 LDB: ============== END OF LOAD BALANCING =============== 92557.2 LDB: =============== DONE WITH MIGRATION ================ 92557.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92557.6 LDB: Largest compute 132 load 0.043876 is 13.3% of average load 0.329734 LDB: Average compute 0.012462 is 3.8% of average load 0.329734 LDB: TIME 92557.6 LOAD: AVG 0.329734 MAX 0.354794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92557.6 LOAD: AVG 0.329734 MAX 0.354794 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92557.6 LOAD: AVG 0.329734 MAX 0.349209 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92557.6 LDB: =============== DONE WITH MIGRATION ================ 92557.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48236500 171.181 148.775 88.9627 148.775 435.992 -20.2296 88.9627 -20.2296 -11.6391 GPRESSURE: 48236500 82.8557 97.2165 -15.6466 -76.9503 359.886 113.699 347.402 -64.1839 154.784 PRESSAVG: 48236500 15.7972 15.759 74.3645 15.759 22.374 39.0212 74.3645 39.0212 -15.164 GPRESSAVG: 48236500 16.3962 15.6311 71.9244 15.3676 23.0479 40.494 75.2898 38.815 -15.3726 TIMING: 48236500 CPU: 92558.8, 0.00965897/step Wall: 92558.8, 0.00965897/step, 4.73155 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48236500 1912.3814 10560.6800 6870.1066 92.4704 -81756.6058 832.3897 0.0000 0.0000 24317.2963 -37171.2814 309.0274 -61488.5777 -36996.8870 310.9723 198.5113 199.1755 350684.7688 7.6691 8.0239 PRESSURE: 48237000 71.8004 64.8451 341.948 64.8451 -321.923 -265.455 341.948 -265.455 -401.861 GPRESSURE: 48237000 1.39843 16.4814 149.562 -89.3689 -124.95 -218.455 239.957 -351.013 -431.21 PRESSAVG: 48237000 -15.1814 11.6068 18.7629 11.6068 26.5278 40.4894 18.7629 40.4894 25.7349 GPRESSAVG: 48237000 -17.8059 9.79352 19.3471 10.8672 26.9889 39.5773 17.0401 42.0661 26.4899 TIMING: 48237000 CPU: 92563.6, 0.00959946/step Wall: 92563.6, 0.00959946/step, 4.70107 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48237000 1945.4426 10452.8825 6874.8600 94.4601 -81304.5260 563.1926 0.0000 0.0000 24339.3795 -37034.3088 309.3080 -61373.6884 -36864.8650 309.3696 -217.3277 -184.9206 351342.9340 12.3604 11.8910 PRESSURE: 48237500 -270.053 -426.276 -156.412 -426.276 117.133 -57.8716 -156.412 -57.8716 104.155 GPRESSURE: 48237500 -227.047 -401.539 -183.683 -346.851 42.0495 -39.6921 -6.42276 -100.822 141.032 PRESSAVG: 48237500 -84.0298 12.6653 25.0666 12.6653 20.2878 27.0666 25.0666 27.0666 30.7066 GPRESSAVG: 48237500 -84.3544 12.7979 24.1036 13.1116 18.6662 27.1552 24.6549 25.4268 31.7241 TIMING: 48237500 CPU: 92568.4, 0.00958901/step Wall: 92568.4, 0.00958901/step, 4.69462 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48237500 1856.9101 10435.4805 6839.2920 85.4785 -81459.8576 634.3075 0.0000 0.0000 24128.6924 -37479.6967 306.6306 -61608.3891 -37302.0191 309.4551 -16.2550 -14.6554 351064.9686 -11.0118 -11.3214 LDB: ============= START OF LOAD BALANCING ============== 92572.6 LDB: ============== END OF LOAD BALANCING =============== 92572.6 LDB: =============== DONE WITH MIGRATION ================ 92572.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92573 LDB: Largest compute 2744 load 0.045108 is 13.6% of average load 0.330733 LDB: Average compute 0.012464 is 3.8% of average load 0.330733 LDB: TIME 92573 LOAD: AVG 0.330733 MAX 0.364309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92573 LOAD: AVG 0.330733 MAX 0.364309 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92573 LOAD: AVG 0.330733 MAX 0.349805 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92573 LDB: =============== DONE WITH MIGRATION ================ 92573 Info: useSync: 1 useProxySync: 0 PRESSURE: 48238000 -255.988 -71.8323 -15.2734 -71.8323 -469.982 -183.983 -15.2734 -183.983 -639.066 GPRESSURE: 48238000 -117.943 66.9414 -164.063 59.6601 -534.971 -179.66 -105.675 -65.6715 -657.97 PRESSAVG: 48238000 -32.1505 16.3719 1.05226 16.3719 20.1825 -29.4674 1.05226 -29.4674 17.9772 GPRESSAVG: 48238000 -31.2427 17.1082 0.532914 16.4863 17.9456 -28.107 1.72871 -29.1886 18.0686 TIMING: 48238000 CPU: 92573.3, 0.00968371/step Wall: 92573.3, 0.00968371/step, 4.73964 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48238000 1920.7496 10284.5091 6860.5117 97.5056 -81336.6608 544.7844 0.0000 0.0000 24304.1395 -37324.4607 308.8602 -61628.6002 -37144.6138 308.2714 -455.0122 -436.9612 351267.2562 2.0031 1.5905 PRESSURE: 48238500 404.007 -3.85012 252.836 -3.85012 -3.97504 -150.456 252.836 -150.456 327.654 GPRESSURE: 48238500 312.435 -111.673 268.893 -47.7934 66.2489 31.9825 189.681 -288.104 390.934 PRESSAVG: 48238500 -1.84523 52.2992 -9.76928 52.2992 -21.149 76.638 -9.76928 76.638 -18.7417 GPRESSAVG: 48238500 -2.11155 51.025 -9.76893 51.2458 -21.242 76.2189 -8.65322 75.1353 -19.5851 TIMING: 48238500 CPU: 92578.1, 0.00964342/step Wall: 92578.1, 0.00964342/step, 4.71858 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48238500 1854.5664 10367.5939 6842.2054 85.5308 -81380.2781 719.9631 0.0000 0.0000 24076.9360 -37433.4825 305.9728 -61510.4185 -37258.5272 308.0508 242.5618 256.5394 349919.1750 -13.9120 -14.3129 PRESSURE: 48239000 343.689 -94.1884 78.4789 -94.1884 88.5144 199.041 78.4789 199.041 -97.5714 GPRESSURE: 48239000 154.411 -87.4156 185.452 31.2472 177.084 65.3286 -18.3081 221.933 81.2221 PRESSAVG: 48239000 -25.166 22.3208 74.8022 22.3208 -10.4262 14.8483 74.8022 14.8483 12.2244 GPRESSAVG: 48239000 -25.6927 22.4015 74.6062 22.1137 -11.363 14.8622 75.7651 15.1914 12.1054 TIMING: 48239000 CPU: 92582.9, 0.00958331/step Wall: 92582.9, 0.00958331/step, 4.68784 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48239000 1842.7984 10425.1583 6880.4366 92.5644 -81212.8673 715.5272 0.0000 0.0000 24311.8377 -36944.5448 308.9580 -61256.3824 -36763.1211 309.9456 111.5439 137.5722 351090.9998 -7.7892 -8.3168 LDB: ============= START OF LOAD BALANCING ============== 92588 LDB: ============== END OF LOAD BALANCING =============== 92588 LDB: =============== DONE WITH MIGRATION ================ 92588 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92588.4 LDB: Largest compute 2612 load 0.041391 is 12.5% of average load 0.331228 LDB: Average compute 0.012462 is 3.8% of average load 0.331228 LDB: TIME 92588.4 LOAD: AVG 0.331228 MAX 0.35113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92588.4 LOAD: AVG 0.331228 MAX 0.35113 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92588.4 LOAD: AVG 0.331228 MAX 0.350073 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92588.4 LDB: =============== DONE WITH MIGRATION ================ 92588.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48239500 463.885 -13.5796 93.8246 -13.5796 352.409 43.0966 93.8246 43.0966 -83.3439 GPRESSURE: 48239500 439.104 16.5013 71.2701 26.06 396.042 169.654 94.1497 138.104 -18.6096 PRESSAVG: 48239500 32.8374 50.1551 -47.631 50.1551 0.370393 30.8965 -47.631 30.8965 -7.27462 GPRESSAVG: 48239500 31.4468 49.4427 -46.5626 49.9833 0.158929 30.5696 -47.5056 30.8118 -7.15876 TIMING: 48239500 CPU: 92587.8, 0.00970872/step Wall: 92587.8, 0.00970872/step, 4.74783 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48239500 1831.4905 10314.2472 6928.3246 95.6139 -81248.9738 526.1926 0.0000 0.0000 24438.9151 -37114.1899 310.5729 -61553.1050 -36932.8429 309.0597 244.3166 272.1786 350224.2184 8.6444 8.1490 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 40.6225 -47.7714 700.233 -47.7714 162.038 191.316 700.233 191.316 -50.4496 GPRESSURE: 48240000 45.6231 -63.721 460.732 -172.926 241.484 222.637 588.886 53.0355 -92.7685 PRESSAVG: 48240000 41.2907 -7.14781 15.7974 -7.14781 -7.10103 61.9376 15.7974 61.9376 -3.73923 GPRESSAVG: 48240000 39.8012 -6.74777 16.3065 -6.53088 -8.13313 61.8443 16.1999 64.6044 -6.28379 TIMING: 48240000 CPU: 92592.6, 0.00965034/step Wall: 92592.6, 0.00965034/step, 4.71794 hours remaining, 3952.136719 MB of memory 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 1867.8500 10372.2768 6826.4072 94.9971 -81280.0784 659.6644 0.0000 0.0000 24450.3628 -37008.5201 310.7184 -61458.8829 -36827.1498 310.7516 50.7368 64.7795 351039.1083 10.1501 8.4614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48240000 PRESSURE: 48240500 -71.6137 -389.754 -21.7319 -389.754 -135.399 76.6574 -21.7319 76.6574 -370.48 GPRESSURE: 48240500 -153.221 -501.981 7.16466 -460.635 97.3214 13.0955 45.6363 96.4639 -417.206 PRESSAVG: 48240500 -46.7557 3.21137 20.9973 3.21137 7.35531 -62.0454 20.9973 -62.0454 0.310018 GPRESSAVG: 48240500 -45.9861 2.88793 21.536 2.69079 5.86045 -61.8743 22.0644 -62.7596 -0.0939713 TIMING: 48240500 CPU: 92597.4, 0.00964639/step Wall: 92597.4, 0.00964639/step, 4.71467 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48240500 1937.9704 10354.2932 6914.6756 74.9539 -81226.9998 461.9004 0.0000 0.0000 24565.8332 -36917.3730 312.1858 -61483.2062 -36737.7489 310.4693 -192.4976 -157.7016 350431.8019 -13.0301 -13.4065 LDB: ============= START OF LOAD BALANCING ============== 92603.5 LDB: ============== END OF LOAD BALANCING =============== 92603.5 LDB: =============== DONE WITH MIGRATION ================ 92603.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92603.9 LDB: Largest compute 2503 load 0.043198 is 13.0% of average load 0.331132 LDB: Average compute 0.012439 is 3.8% of average load 0.331132 LDB: TIME 92603.9 LOAD: AVG 0.331132 MAX 0.360056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92603.9 LOAD: AVG 0.331132 MAX 0.360056 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92603.9 LOAD: AVG 0.331132 MAX 0.350821 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92603.9 LDB: =============== DONE WITH MIGRATION ================ 92603.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48241000 -134.565 219.5 77.2058 219.5 277.951 162.981 77.2058 162.981 -383.077 GPRESSURE: 48241000 -84.8735 125.602 54.2135 347.35 345.886 240.797 18.6087 139.665 -436.462 PRESSAVG: 48241000 32.0419 47.4669 -9.23033 47.4669 36.444 -31.1615 -9.23033 -31.1615 -12.1978 GPRESSAVG: 48241000 32.887 45.7998 -9.1932 47.8863 35.3729 -32.5557 -10.1593 -34.9349 -11.4467 TIMING: 48241000 CPU: 92602.3, 0.00974891/step Wall: 92602.3, 0.00974891/step, 4.76343 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48241000 1869.0397 10585.6326 6846.8719 78.3084 -81331.0625 711.1134 0.0000 0.0000 24429.5656 -36810.5309 310.4541 -61240.0965 -36642.8554 310.6361 -79.8972 -58.4833 350744.2913 18.7627 18.9377 PRESSURE: 48241500 337.255 -122.987 -109.198 -122.987 -44.969 -348.625 -109.198 -348.625 -128.518 GPRESSURE: 48241500 274.678 -34.7495 -212.349 -255.102 95.2481 -398.495 -184.33 -448.396 -196.076 PRESSAVG: 48241500 8.05328 10.656 49.6459 10.656 -27.065 5.00283 49.6459 5.00283 -3.80701 GPRESSAVG: 48241500 8.12426 11.6253 50.4125 12.6016 -27.132 4.74706 49.8839 6.14846 -2.78886 TIMING: 48241500 CPU: 92607.1, 0.00971914/step Wall: 92607.1, 0.00971914/step, 4.74753 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48241500 1917.1862 10561.0654 6868.9351 91.3573 -81592.3661 786.0020 0.0000 0.0000 24694.8634 -36672.9567 313.8255 -61367.8202 -36494.8994 310.8077 54.5893 57.9501 350721.9401 -7.6063 -7.2655 PRESSURE: 48242000 -108.391 159.284 -63.3414 159.284 123.642 74.804 -63.3414 74.804 -425.562 GPRESSURE: 48242000 -51.7153 215.871 -23.6238 232.218 92.5102 7.98392 80.6706 -21.3962 -446.963 PRESSAVG: 48242000 53.3445 -9.60443 16.8595 -9.60443 -57.1931 -8.41379 16.8595 -8.41379 -0.636143 GPRESSAVG: 48242000 53.8018 -10.715 16.528 -10.3629 -58.3015 -8.61561 14.3528 -10.8341 -1.4616 TIMING: 48242000 CPU: 92612, 0.00974859/step Wall: 92612, 0.00974859/step, 4.76056 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48242000 1898.6324 10384.0192 6878.5992 92.0554 -81350.5182 566.3571 0.0000 0.0000 24473.5030 -37057.3520 311.0125 -61530.8550 -36869.6718 310.3658 -136.7702 -135.3893 350799.6063 -1.4949 -1.9871 PRESSURE: 48242500 496.579 -221.313 218.175 -221.313 -242.687 424.032 218.175 424.032 257.256 GPRESSURE: 48242500 560.017 -123.395 216.304 -121.588 -278.647 399.111 168.395 477.722 296.432 PRESSAVG: 48242500 -66.2176 -24.7898 -18.3306 -24.7898 56.3259 20.8815 -18.3306 20.8815 7.54036 GPRESSAVG: 48242500 -65.2794 -24.4398 -18.108 -23.244 55.0768 22.436 -18.7099 21.7668 8.75312 TIMING: 48242500 CPU: 92616.9, 0.00975131/step Wall: 92616.9, 0.00975131/step, 4.76054 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48242500 1897.8687 10351.6295 6910.3593 81.5662 -81145.4612 647.9406 0.0000 0.0000 24364.3710 -36891.7259 309.6256 -61256.0970 -36729.8114 310.7363 170.3826 192.6006 351143.8379 -0.7838 -0.4832 LDB: ============= START OF LOAD BALANCING ============== 92619.1 LDB: ============== END OF LOAD BALANCING =============== 92619.1 LDB: =============== DONE WITH MIGRATION ================ 92619.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92619.5 LDB: Largest compute 95 load 0.042527 is 12.9% of average load 0.329496 LDB: Average compute 0.012440 is 3.8% of average load 0.329496 LDB: TIME 92619.5 LOAD: AVG 0.329496 MAX 0.364471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92619.5 LOAD: AVG 0.329496 MAX 0.364471 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92619.5 LOAD: AVG 0.329496 MAX 0.346755 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92619.5 LDB: =============== DONE WITH MIGRATION ================ 92619.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48243000 -414.244 72.2518 -33.4701 72.2518 -182.168 377.144 -33.4701 377.144 -84.5412 GPRESSURE: 48243000 -493.482 -98.0029 -144.626 125.426 -122.965 525.33 -109.933 247.182 -29.8605 PRESSAVG: 48243000 -9.24749 5.52148 2.12409 5.52148 -45.596 62.7051 2.12409 62.7051 13.0362 GPRESSAVG: 48243000 -10.961 4.93119 1.77006 4.36791 -44.1189 61.0692 3.00934 62.4763 13.9362 TIMING: 48243000 CPU: 92621.7, 0.00970392/step Wall: 92621.7, 0.00970392/step, 4.73605 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48243000 1908.5609 10395.8182 6803.7202 83.5308 -81668.3269 673.6194 0.0000 0.0000 24599.2614 -37203.8159 312.6106 -61803.0773 -37021.9470 309.8699 -226.9843 -215.4359 349596.8699 -13.9358 -13.7146 PRESSURE: 48243500 -127.481 332.849 -13.8359 332.849 283.629 -92.6551 -13.8359 -92.6551 -263.817 GPRESSURE: 48243500 -58.3165 321.627 -36.084 358.034 201.905 56.4309 168.244 -105.339 -212.928 PRESSAVG: 48243500 -6.6807 -13.6359 -24.4287 -13.6359 24.0168 -30.2367 -24.4287 -30.2367 -3.85771 GPRESSAVG: 48243500 -7.25443 -14.6073 -23.6133 -15.462 24.6662 -27.3733 -24.5269 -30.3442 -3.92398 TIMING: 48243500 CPU: 92626.6, 0.00973581/step Wall: 92626.6, 0.00973581/step, 4.75026 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48243500 1882.5189 10539.0796 6855.9225 82.6338 -81257.1834 576.4650 0.0000 0.0000 24359.1804 -36961.3831 309.5596 -61320.5636 -36796.0797 310.3184 -35.8897 -23.1134 351456.9038 4.4928 4.4959 PRESSURE: 48244000 226.436 -228.746 492.166 -228.746 -325.361 -235.302 492.166 -235.302 -427.4 GPRESSURE: 48244000 356.95 -363.599 412.461 -230.208 -348.55 -88.8054 443.382 -213.672 -479.654 PRESSAVG: 48244000 49.8416 -13.3047 44.04 -13.3047 -40.0207 -4.87729 44.04 -4.87729 -12.3624 GPRESSAVG: 48244000 49.2209 -16.2229 45.1857 -11.1865 -42.0124 -5.43229 45.2423 -4.40235 -12.4017 TIMING: 48244000 CPU: 92631.4, 0.00965976/step Wall: 92631.4, 0.00965976/step, 4.71182 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48244000 1850.3170 10531.0870 6903.0647 77.5845 -81064.5093 454.1387 0.0000 0.0000 24534.1615 -36714.1559 311.7833 -61248.3174 -36535.5442 310.7524 -175.4416 -157.0847 351380.6872 -0.8472 -1.7311 LDB: ============= START OF LOAD BALANCING ============== 92634.6 LDB: ============== END OF LOAD BALANCING =============== 92634.6 LDB: =============== DONE WITH MIGRATION ================ 92634.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92635 LDB: Largest compute 95 load 0.042031 is 12.8% of average load 0.328470 LDB: Average compute 0.012443 is 3.8% of average load 0.328470 LDB: TIME 92635 LOAD: AVG 0.32847 MAX 0.350916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92635 LOAD: AVG 0.32847 MAX 0.350916 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92635 LOAD: AVG 0.32847 MAX 0.345522 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92635 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92635 PRESSURE: 48244500 -434.195 -117.731 52.1388 -117.731 -647.233 39.4965 52.1388 39.4965 51.5037 GPRESSURE: 48244500 -291.266 -139.484 71.9425 21.1279 -665.423 40.0609 148.957 -74.0952 -32.4613 PRESSAVG: 48244500 32.9285 -49.3872 68.4146 -49.3872 -12.2531 -61.608 68.4146 -61.608 27.8986 GPRESSAVG: 48244500 34.1203 -47.3423 69.1978 -52.3726 -12.3885 -59.9802 68.456 -60.1802 26.9802 TIMING: 48244500 CPU: 92636.3, 0.00968308/step Wall: 92636.3, 0.00968308/step, 4.72184 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48244500 1931.0404 10474.9497 6850.9465 98.7138 -81324.1696 658.8233 0.0000 0.0000 24469.3708 -36840.3253 310.9599 -61309.6960 -36667.0608 311.4466 -343.3084 -329.7167 351692.2707 16.1913 16.2373 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 -155.974 57.5399 -9.06628 57.5399 -335.015 -269.039 -9.06628 -269.039 172.337 GPRESSURE: 48245000 -201.828 -60.575 -138.315 48.61 -301.985 -137.025 60.4247 -283.625 170.967 PRESSAVG: 48245000 -1.12366 20.3307 47.2195 20.3307 -5.97112 -30.3316 47.2195 -30.3316 5.94378 GPRESSAVG: 48245000 -4.16138 17.6751 48.3416 21.1652 -5.30965 -31.2862 47.9885 -31.0755 6.1159 TIMING: 48245000 CPU: 92641.2, 0.00977488/step Wall: 92641.2, 0.00977488/step, 4.76525 hours remaining, 3952.136719 MB of memory 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 1892.1992 10500.3358 6876.9036 83.0177 -81297.2359 662.9917 0.0000 0.0000 24403.4950 -36878.2927 310.1228 -61281.7878 -36688.0652 311.4714 -106.2176 -110.9488 351196.0915 -0.3837 -1.1184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48245000 PRESSURE: 48245500 184.513 -51.9966 95.58 -51.9966 275.505 -142.565 95.58 -142.565 63.2794 GPRESSURE: 48245500 234.418 84.9434 5.02273 -58.0306 357.7 -158.287 108.75 -147.7 38.2859 PRESSAVG: 48245500 -2.62364 21.3356 -50.0726 21.3356 -33.0942 -5.13035 -50.0726 -5.13035 3.044 GPRESSAVG: 48245500 -2.367 22.0146 -49.5788 21.7848 -33.0776 -5.98688 -50.5139 -5.3098 2.49257 TIMING: 48245500 CPU: 92646, 0.00966704/step Wall: 92646, 0.00966704/step, 4.71134 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48245500 1885.9709 10412.1688 6837.8661 98.9483 -81562.4032 847.4990 0.0000 0.0000 24523.2914 -36956.6587 311.6452 -61479.9500 -36781.4021 310.2177 174.4327 210.1346 350445.8405 -10.8913 -10.9840 LDB: ============= START OF LOAD BALANCING ============== 92650.1 LDB: ============== END OF LOAD BALANCING =============== 92650.1 LDB: =============== DONE WITH MIGRATION ================ 92650.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92650.5 LDB: Largest compute 107 load 0.043249 is 13.1% of average load 0.330316 LDB: Average compute 0.012422 is 3.8% of average load 0.330316 LDB: TIME 92650.5 LOAD: AVG 0.330316 MAX 0.363747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92650.5 LOAD: AVG 0.330316 MAX 0.363747 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92650.5 LOAD: AVG 0.330316 MAX 0.348365 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92650.5 LDB: =============== DONE WITH MIGRATION ================ 92650.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48246000 -16.7783 -46.3226 118.97 -46.3226 129.84 -19.1201 118.97 -19.1201 115.845 GPRESSURE: 48246000 24.2999 -40.5939 179.018 24.6142 165.659 -0.804255 3.92487 -103.183 114.112 PRESSAVG: 48246000 24.6014 96.7231 -20.9941 96.7231 -39.4346 18.5804 -20.9941 18.5804 27.215 GPRESSAVG: 48246000 25.5052 95.7061 -21.269 95.7398 -40.3371 17.5131 -22.9532 16.5057 27.6148 TIMING: 48246000 CPU: 92650.8, 0.00970265/step Wall: 92650.8, 0.00970265/step, 4.72735 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48246000 1872.3895 10398.8454 6841.7703 92.0730 -81520.9924 764.4426 0.0000 0.0000 24578.1416 -36973.3301 312.3422 -61551.4717 -36800.0294 310.2974 76.3024 101.3569 351083.9472 4.1272 4.2610 PRESSURE: 48246500 -206.954 -95.0248 210.192 -95.0248 -103.497 -238.865 210.192 -238.865 -52.4463 GPRESSURE: 48246500 -255.874 -54.4987 270.844 30.1131 -8.21933 -122.686 359.602 -308.506 -105.648 PRESSAVG: 48246500 28.9917 5.74261 25.9566 5.74261 -34.9223 -25.5226 25.9566 -25.5226 -6.85742 GPRESSAVG: 48246500 30.1853 6.44636 24.1125 6.09591 -35.8257 -25.4872 25.8996 -24.2416 -8.62183 TIMING: 48246500 CPU: 92655.7, 0.00966008/step Wall: 92655.7, 0.00966008/step, 4.70526 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48246500 1995.9819 10504.0294 6848.2955 87.3725 -81169.1059 463.9540 0.0000 0.0000 24360.9007 -36908.5720 309.5815 -61269.4727 -36744.1657 310.4277 -120.9660 -123.2473 350946.8783 -4.2627 -4.7541 PRESSURE: 48247000 -146.047 106.098 93.9916 106.098 -87.0724 -390.051 93.9916 -390.051 518.938 GPRESSURE: 48247000 -230.147 95.9772 104.639 82.7553 38.1712 -247.228 -98.5647 -282.966 547.973 PRESSAVG: 48247000 7.31309 -44.0404 -8.23404 -44.0404 -19.4874 -36.1546 -8.23404 -36.1546 7.46164 GPRESSAVG: 48247000 6.81109 -44.0505 -9.03676 -45.171 -19.5606 -37.4476 -10.1344 -34.8001 8.21469 TIMING: 48247000 CPU: 92660.5, 0.00965952/step Wall: 92660.5, 0.00965953/step, 4.70365 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48247000 1864.9494 10399.6565 6873.7882 79.5362 -81393.8968 685.8627 0.0000 0.0000 24594.8784 -36895.2254 312.5549 -61490.1038 -36719.7991 310.5197 95.2731 118.6656 350999.0167 -1.5709 -1.5116 LDB: ============= START OF LOAD BALANCING ============== 92665.6 LDB: ============== END OF LOAD BALANCING =============== 92665.6 LDB: =============== DONE WITH MIGRATION ================ 92665.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92666 LDB: Largest compute 107 load 0.042377 is 12.8% of average load 0.330824 LDB: Average compute 0.012429 is 3.8% of average load 0.330824 LDB: TIME 92666 LOAD: AVG 0.330824 MAX 0.355179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92666 LOAD: AVG 0.330824 MAX 0.355179 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92666 LOAD: AVG 0.330824 MAX 0.350189 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92666 LDB: =============== DONE WITH MIGRATION ================ 92666 Info: useSync: 1 useProxySync: 0 PRESSURE: 48247500 276.706 -4.6685 71.62 -4.6685 121.154 37.5036 71.62 37.5036 -30.1811 GPRESSURE: 48247500 339.416 -18.6449 48.0478 -51.1607 132.098 23.74 138.222 -221.086 -21.0832 PRESSAVG: 48247500 -58.1604 -20.4393 -29.3676 -20.4393 50.0406 -43.3401 -29.3676 -43.3401 18.5452 GPRESSAVG: 48247500 -58.6702 -20.3073 -29.3741 -22.8111 48.7585 -43.6689 -30.5719 -44.1194 19.2951 TIMING: 48247500 CPU: 92665.4, 0.00971436/step Wall: 92665.4, 0.00971436/step, 4.72901 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48247500 1921.7152 10489.5552 6811.9589 82.7017 -81801.9439 782.3918 0.0000 0.0000 24314.8404 -37398.7807 308.9962 -61713.6211 -37224.7142 310.0974 122.5595 150.1435 350365.1023 3.4751 3.1278 PRESSURE: 48248000 -580.687 -46.5275 79.975 -46.5275 -243.716 249.249 79.975 249.249 -175.266 GPRESSURE: 48248000 -436.003 -18.9795 279.393 -42.6593 -295.228 231.497 -7.59953 271.907 -183.997 PRESSAVG: 48248000 -3.8985 27.1177 28.3546 27.1177 75.8983 16.7732 28.3546 16.7732 1.941 GPRESSAVG: 48248000 -4.27517 26.0812 28.4505 26.8341 73.8667 15.4245 27.3748 15.3951 1.33323 TIMING: 48248000 CPU: 92670.2, 0.00961171/step Wall: 92670.2, 0.00961171/step, 4.6777 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48248000 1890.6685 10371.0722 6830.0799 90.7743 -81630.0071 679.7847 0.0000 0.0000 24522.5686 -37245.0590 311.6360 -61767.6275 -37065.9183 309.2963 -333.2234 -305.0758 349742.9484 24.6469 23.6416 PRESSURE: 48248500 -131.055 -137.997 -126.657 -137.997 14.3855 -3.51277 -126.657 -3.51277 50.1186 GPRESSURE: 48248500 -95.6729 -215.107 -159.635 71.1084 132.42 43.7589 -43.3169 -315.955 38.7374 PRESSAVG: 48248500 38.5745 57.9696 8.74808 57.9696 -75.4194 -10.6758 8.74808 -10.6758 0.0446013 GPRESSAVG: 48248500 38.4676 58.0279 8.4389 57.9942 -74.8525 -10.6482 9.14729 -10.7802 0.284929 TIMING: 48248500 CPU: 92675, 0.00966008/step Wall: 92675, 0.00966008/step, 4.6999 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48248500 1867.8787 10360.4569 6873.8628 84.7341 -81661.3177 632.1084 0.0000 0.0000 24285.9407 -37556.3361 308.6289 -61842.2768 -37375.1559 309.3975 -22.1838 25.1616 349890.6717 -12.2668 -12.0333 LDB: ============= START OF LOAD BALANCING ============== 92681 LDB: ============== END OF LOAD BALANCING =============== 92681 LDB: =============== DONE WITH MIGRATION ================ 92681 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92681.4 LDB: Largest compute 95 load 0.042170 is 12.8% of average load 0.330093 LDB: Average compute 0.012478 is 3.8% of average load 0.330093 LDB: TIME 92681.4 LOAD: AVG 0.330093 MAX 0.357272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92681.4 LOAD: AVG 0.330093 MAX 0.357272 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92681.4 LOAD: AVG 0.330093 MAX 0.348057 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92681.4 LDB: =============== DONE WITH MIGRATION ================ 92681.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48249000 -97.4907 -225.643 -1.22654 -225.643 -44.0597 283.771 -1.22654 283.771 609.595 GPRESSURE: 48249000 66.6994 -266.71 -105.691 -124.244 37.0183 270.198 -0.365479 305.473 424.701 PRESSAVG: 48249000 14.0104 58.9428 30.2603 58.9428 30.6937 -4.92129 30.2603 -4.92129 -0.838163 GPRESSAVG: 48249000 13.5921 60.889 31.6583 58.8244 30.4714 -4.98879 30.5044 -4.81337 0.405375 TIMING: 48249000 CPU: 92679.8, 0.00965326/step Wall: 92679.8, 0.00965326/step, 4.69524 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48249000 1894.7198 10405.5557 6914.0923 91.1223 -81868.8177 926.5008 0.0000 0.0000 24320.5592 -37316.2676 309.0688 -61636.8268 -37138.3963 308.2841 156.0147 176.1397 350239.9271 14.6220 14.8230 PRESSURE: 48249500 -72.1667 25.2419 105.13 25.2419 -194.192 54.1254 105.13 54.1254 68.0115 GPRESSURE: 48249500 -10.9588 75.9356 116.49 144.392 -218.965 37.6139 144.438 167.702 156.283 PRESSAVG: 48249500 -19.1072 59.067 15.5798 59.067 -25.7812 45.9801 15.5798 45.9801 8.02379 GPRESSAVG: 48249500 -17.9173 57.3769 16.214 60.6465 -26.9625 45.2456 17.2649 46.022 6.74239 TIMING: 48249500 CPU: 92684.6, 0.00964218/step Wall: 92684.6, 0.00964218/step, 4.68851 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48249500 1912.4266 10422.1336 6965.6533 87.5454 -81880.4245 660.4032 0.0000 0.0000 24496.3986 -37335.8638 311.3034 -61832.2624 -37155.9962 309.2170 -66.1157 -24.5467 348929.7815 -12.2882 -12.7125 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 445.015 -15.9824 163.271 -15.9824 541.619 191.912 163.271 191.912 105.322 GPRESSURE: 48250000 517.311 140.507 166.533 -136.111 307.38 82.9246 -25.004 32.4054 303.991 PRESSAVG: 48250000 60.2535 62.6166 43.1398 62.6166 6.88229 1.38731 43.1398 1.38731 22.2319 GPRESSAVG: 48250000 60.2516 63.0079 44.3228 61.5333 6.35651 2.10612 42.9533 1.26739 22.3747 TIMING: 48250000 CPU: 92689.5, 0.00971092/step Wall: 92689.5, 0.00971092/step, 4.72059 hours remaining, 3952.136719 MB of memory 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 1929.8847 10408.2335 6898.5804 80.4346 -81888.9379 961.7667 0.0000 0.0000 24334.3254 -37275.7127 309.2438 -61610.0381 -37098.4864 310.3013 363.9854 376.2271 348830.6021 29.7892 29.6609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48250000 PRESSURE: 48250500 -435.501 19.0444 -43.7389 19.0444 -369.226 -85.4228 -43.7389 -85.4228 -287.547 GPRESSURE: 48250500 -609.825 -21.7508 -71.1712 -67.7581 -246.725 -41.8767 -17.0129 -127.903 -189.047 PRESSAVG: 48250500 57.7273 107.261 2.29195 107.261 -34.1615 42.3537 2.29195 42.3537 4.14534 GPRESSAVG: 48250500 57.8256 109.147 1.35492 106.843 -35.292 43.2037 1.31093 42.6239 4.43667 TIMING: 48250500 CPU: 92694.4, 0.00972808/step Wall: 92694.4, 0.00972809/step, 4.72758 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48250500 1922.2777 10431.8848 6901.1104 94.4587 -81367.9362 518.9452 0.0000 0.0000 24421.0203 -37078.2391 310.3455 -61499.2594 -36906.8268 309.8570 -364.0914 -348.5324 349844.5412 9.2371 8.9901 LDB: ============= START OF LOAD BALANCING ============== 92696.6 LDB: ============== END OF LOAD BALANCING =============== 92696.6 LDB: =============== DONE WITH MIGRATION ================ 92696.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92697 LDB: Largest compute 95 load 0.044235 is 13.4% of average load 0.331134 LDB: Average compute 0.012488 is 3.8% of average load 0.331134 LDB: TIME 92697 LOAD: AVG 0.331134 MAX 0.354565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92697 LOAD: AVG 0.331134 MAX 0.354565 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92697 LOAD: AVG 0.331134 MAX 0.349631 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92697 LDB: =============== DONE WITH MIGRATION ================ 92697 Info: useSync: 1 useProxySync: 0 PRESSURE: 48251000 591.441 -17.2121 -274.2 -17.2121 387.785 -12.4848 -274.2 -12.4848 190.204 GPRESSURE: 48251000 525.47 9.52309 -194.38 -114.898 594.328 120.166 -280.21 46.3951 149.155 PRESSAVG: 48251000 50.436 22.3948 65.6352 22.3948 -75.8076 17.5313 65.6352 17.5313 -6.86067 GPRESSAVG: 48251000 52.4437 21.9753 65.7963 23.6031 -74.9554 17.7863 65.4136 18.0234 -8.20345 TIMING: 48251000 CPU: 92699.2, 0.00970925/step Wall: 92699.2, 0.00970925/step, 4.71708 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48251000 1854.1700 10278.1762 6836.8410 93.9040 -81698.9226 756.9375 0.0000 0.0000 24447.5238 -37431.3700 310.6823 -61878.8939 -37249.3506 309.4660 389.8100 422.9845 347966.8042 -10.7441 -10.2384 PRESSURE: 48251500 501.712 115.861 -10.412 115.861 735.138 -238.615 -10.412 -238.615 468.745 GPRESSURE: 48251500 585.246 251.464 51.7915 116.135 711.728 -169.834 349.36 -383.776 520.591 PRESSAVG: 48251500 2.68989 14.6092 3.23995 14.6092 -19.3132 38.3771 3.23995 38.3771 0.942373 GPRESSAVG: 48251500 2.05284 15.1185 1.24166 15.4043 -20.6357 38.2182 2.92009 37.9703 1.52753 TIMING: 48251500 CPU: 92704.1, 0.00967327/step Wall: 92704.1, 0.00967327/step, 4.69825 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48251500 1865.1855 10403.7958 6902.9047 92.8927 -81527.5363 710.2176 0.0000 0.0000 24400.3290 -37152.2109 310.0826 -61552.5399 -36970.8157 309.0351 568.5318 605.8550 348672.6912 -5.2270 -5.6851 PRESSURE: 48252000 -10.0412 539.276 -53.6174 539.276 -277.774 -332.144 -53.6174 -332.144 -119.625 GPRESSURE: 48252000 47.8585 482.788 -140.036 569.799 -254.185 -292.708 -32.5632 -103.398 -64.9983 PRESSAVG: 48252000 -43.1994 67.1408 30.3606 67.1408 29.7675 43.5948 30.3606 43.5948 -3.57241 GPRESSAVG: 48252000 -42.0787 68.8659 30.5069 65.7567 29.4221 43.5924 29.5376 42.8601 -4.60365 TIMING: 48252000 CPU: 92708.9, 0.00969588/step Wall: 92708.9, 0.00969588/step, 4.70789 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48252000 2018.2431 10496.4230 6920.4743 82.7883 -81251.7214 527.3283 0.0000 0.0000 24408.0845 -36798.3800 310.1811 -61206.4645 -36617.3588 310.8171 -135.8132 -90.4414 350420.9187 -5.6681 -5.7534 LDB: ============= START OF LOAD BALANCING ============== 92712.1 LDB: ============== END OF LOAD BALANCING =============== 92712.1 LDB: =============== DONE WITH MIGRATION ================ 92712.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92712.5 LDB: Largest compute 78 load 0.042752 is 12.9% of average load 0.330188 LDB: Average compute 0.012445 is 3.8% of average load 0.330188 LDB: TIME 92712.5 LOAD: AVG 0.330188 MAX 0.35573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92712.5 LOAD: AVG 0.330188 MAX 0.35573 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92712.5 LOAD: AVG 0.330188 MAX 0.349452 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92712.5 LDB: =============== DONE WITH MIGRATION ================ 92712.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48252500 118.968 -58.0643 -92.0435 -58.0643 296.98 202.338 -92.0435 202.338 0.537411 GPRESSURE: 48252500 246.995 -236.369 -273.664 -352.237 120.576 218.82 -99.606 192.569 121.068 PRESSAVG: 48252500 3.42292 -15.9403 -10.5256 -15.9403 -20.528 13.4267 -10.5256 13.4267 7.46769 GPRESSAVG: 48252500 2.77032 -14.4195 -9.27022 -16.0474 -20.2849 14.4725 -11.4267 13.9863 7.1452 TIMING: 48252500 CPU: 92713.8, 0.00973077/step Wall: 92713.8, 0.00973078/step, 4.72348 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48252500 1917.1753 10471.1025 6929.3905 88.1712 -81528.2305 720.3533 0.0000 0.0000 24375.4747 -37026.5630 309.7667 -61402.0377 -36858.3359 310.7874 138.8287 162.8796 349376.7609 -3.2125 -3.4565 PRESSURE: 48253000 293.533 95.6682 -33.0115 95.6682 46.5545 208.748 -33.0115 208.748 -364.875 GPRESSURE: 48253000 194.57 -19.1662 -63.249 118.347 -5.10964 68.8958 -84.9618 221.661 -109.233 PRESSAVG: 48253000 11.845 15.0108 69.4266 15.0108 -27.164 17.1484 69.4266 17.1484 -47.7707 GPRESSAVG: 48253000 10.9129 14.7278 66.6661 15.3798 -27.2909 17.9268 69.548 15.4878 -47.5951 TIMING: 48253000 CPU: 92718.6, 0.00961818/step Wall: 92718.6, 0.00961818/step, 4.66749 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48253000 1888.3845 10525.6381 6919.9691 75.0199 -81251.9883 576.7991 0.0000 0.0000 24523.6441 -36742.5335 311.6497 -61266.1776 -36563.1606 311.2032 -8.2627 26.7425 352204.3804 -21.0299 -21.3244 PRESSURE: 48253500 -165.344 9.4794 -152.429 9.4794 -407.401 86.8024 -152.429 86.8024 -125.09 GPRESSURE: 48253500 -97.1477 73.0065 -209.169 10.4503 -338.213 227.957 -199.827 42.0758 -218.882 PRESSAVG: 48253500 12.1503 -37.174 4.61606 -37.174 7.6661 23.0158 4.61606 23.0158 10.9333 GPRESSAVG: 48253500 11.3125 -35.1636 4.43317 -40.1255 9.24988 23.9853 3.51959 23.3979 10.4104 TIMING: 48253500 CPU: 92723.4, 0.0095973/step Wall: 92723.4, 0.0095973/step, 4.65602 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48253500 1889.7926 10538.3220 6873.9344 87.8589 -81347.7513 562.1751 0.0000 0.0000 24623.8901 -36771.7782 312.9236 -61395.6683 -36583.1816 311.6850 -232.6119 -218.0811 350935.4047 10.2499 10.3243 LDB: ============= START OF LOAD BALANCING ============== 92727.5 LDB: ============== END OF LOAD BALANCING =============== 92727.5 LDB: =============== DONE WITH MIGRATION ================ 92727.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92727.9 LDB: Largest compute 2504 load 0.043902 is 13.3% of average load 0.330758 LDB: Average compute 0.012447 is 3.8% of average load 0.330758 LDB: TIME 92727.9 LOAD: AVG 0.330758 MAX 0.365898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92727.9 LOAD: AVG 0.330758 MAX 0.365898 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92727.9 LOAD: AVG 0.330758 MAX 0.348673 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92727.9 LDB: =============== DONE WITH MIGRATION ================ 92727.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48254000 67.7934 -150.174 -129.89 -150.174 520.456 293.893 -129.89 293.893 203.446 GPRESSURE: 48254000 184.348 -38.1309 -246.497 -39.6447 408.237 258.652 -133.87 341.919 243.888 PRESSAVG: 48254000 -37.7044 -11.6934 25.9359 -11.6934 10.0174 13.8338 25.9359 13.8338 -49.3722 GPRESSAVG: 48254000 -38.7194 -14.8977 24.8412 -8.88699 9.99335 13.0083 27.8899 15.12 -49.7076 TIMING: 48254000 CPU: 92728.2, 0.00965357/step Wall: 92728.2, 0.00965358/step, 4.68198 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48254000 1935.7458 10535.0929 6843.2861 89.4965 -81569.2737 808.3502 0.0000 0.0000 24458.7832 -36898.5191 310.8254 -61357.3022 -36725.6412 311.0621 263.8988 278.8242 350218.1696 -25.6864 -26.1445 PRESSURE: 48254500 -57.9217 213.493 -96.4031 213.493 79.3094 122.992 -96.4031 122.992 28.3553 GPRESSURE: 48254500 131.542 119.909 8.95991 19.1918 8.6864 182.145 -381.45 215.977 5.21725 PRESSAVG: 48254500 20.0013 -73.1134 -10.8872 -73.1134 -77.3705 -8.04299 -10.8872 -8.04299 -13.3932 GPRESSAVG: 48254500 21.864 -73.8917 -10.9073 -72.1044 -77.4403 -7.99096 -9.90209 -7.75437 -14.0667 TIMING: 48254500 CPU: 92733, 0.00962399/step Wall: 92733, 0.00962399/step, 4.6663 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48254500 1898.4340 10543.7103 6908.0599 85.7450 -81670.9806 705.1286 0.0000 0.0000 24538.4306 -36991.4722 311.8376 -61529.9028 -36823.3537 310.4310 16.5810 48.4818 350767.8587 -23.5875 -23.2143 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 -855.887 81.2248 129.634 81.2248 -445.475 221.35 129.634 221.35 -71.4331 GPRESSURE: 48255000 -873.575 220.405 223.097 61.1018 -419.257 225.704 100.283 11.4962 29.4358 PRESSAVG: 48255000 -7.54628 19.2403 -13.2648 19.2403 -16.2502 -15.0469 -13.2648 -15.0469 -41.2032 GPRESSAVG: 48255000 -9.29959 19.5936 -13.846 16.506 -15.2712 -14.5428 -13.9135 -17.8503 -41.1406 TIMING: 48255000 CPU: 92737.9, 0.00971497/step Wall: 92737.9, 0.00971497/step, 4.70906 hours remaining, 3952.136719 MB of memory 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 1928.3045 10451.0266 6945.4386 89.5617 -81150.4590 427.2592 0.0000 0.0000 24080.3993 -37228.4691 306.0168 -61308.8684 -37049.5327 310.5268 -457.5984 -421.1323 352728.0844 -21.6666 -21.9038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48255000 LDB: ============= START OF LOAD BALANCING ============== 92743 LDB: ============== END OF LOAD BALANCING =============== 92743 LDB: =============== DONE WITH MIGRATION ================ 92743 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92743.4 LDB: Largest compute 78 load 0.045119 is 13.6% of average load 0.330782 LDB: Average compute 0.012461 is 3.8% of average load 0.330782 LDB: TIME 92743.4 LOAD: AVG 0.330782 MAX 0.358386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92743.4 LOAD: AVG 0.330782 MAX 0.358386 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92743.4 LOAD: AVG 0.330782 MAX 0.350162 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92743.4 LDB: =============== DONE WITH MIGRATION ================ 92743.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48255500 -167.352 -71.1581 182.685 -71.1581 -427.603 -98.2581 182.685 -98.2581 6.28106 GPRESSURE: 48255500 -224.487 16.7653 171.032 79.1097 -410.3 -153.986 150.085 -37.4294 155.875 PRESSAVG: 48255500 -46.5631 -2.75849 53.46 -2.75849 117.716 5.50604 53.46 5.50604 -5.38676 GPRESSAVG: 48255500 -45.9103 -2.21647 53.5457 -2.06158 117.286 5.11373 54.9592 8.81429 -2.57566 TIMING: 48255500 CPU: 92742.7, 0.00970428/step Wall: 92742.7, 0.00970428/step, 4.70253 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48255500 1943.2381 10361.1822 6855.8800 95.7316 -81612.5518 679.3884 0.0000 0.0000 24483.5875 -37193.5440 311.1406 -61677.1316 -37021.9878 309.4830 -196.2247 -159.6372 349764.0378 21.9222 22.9332 PRESSURE: 48256000 -8.2799 -308.009 -240.037 -308.009 -290.327 -26.262 -240.037 -26.262 -602.307 GPRESSURE: 48256000 134.771 -399.24 -303.839 -121.284 -349.112 61.027 -237.556 33.0587 -577.634 PRESSAVG: 48256000 -25.1288 -14.8392 -5.2247 -14.8392 -18.8162 -5.46685 -5.2247 -5.46685 -9.52189 GPRESSAVG: 48256000 -25.5298 -16.2839 -5.20415 -13.665 -19.1472 -6.98736 -3.89037 -4.45724 -9.81905 TIMING: 48256000 CPU: 92747.6, 0.00969308/step Wall: 92747.6, 0.00969308/step, 4.69576 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48256000 1921.8173 10357.7806 6904.6300 93.8487 -81346.3425 601.1728 0.0000 0.0000 24391.9427 -37075.1504 309.9760 -61467.0931 -36897.4361 309.9054 -300.3047 -263.9920 351409.2682 -17.8223 -18.1653 PRESSURE: 48256500 159.697 -196.411 -20.2283 -196.411 80.8394 216.837 -20.2283 216.837 -420.525 GPRESSURE: 48256500 153.635 -74.1479 -82.3133 -22.2399 118.441 81.7231 135.656 46.8259 -396.902 PRESSAVG: 48256500 25.6265 -78.3375 -9.78094 -78.3375 -15.9633 -20.5265 -9.78094 -20.5265 -22.846 GPRESSAVG: 48256500 25.2569 -77.3528 -8.31383 -79.9629 -14.7508 -20.5842 -8.41757 -22.2892 -22.5201 TIMING: 48256500 CPU: 92752.4, 0.00970164/step Wall: 92752.4, 0.00970164/step, 4.69856 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48256500 1937.9247 10424.0652 6877.6221 88.9118 -81452.7885 543.5183 0.0000 0.0000 24290.0101 -37290.7363 308.6806 -61580.7463 -37118.8260 309.8753 -59.9964 -41.6085 349829.7140 -4.3942 -4.0046 LDB: ============= START OF LOAD BALANCING ============== 92758.5 LDB: ============== END OF LOAD BALANCING =============== 92758.5 LDB: =============== DONE WITH MIGRATION ================ 92758.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92758.9 LDB: Largest compute 78 load 0.041995 is 12.7% of average load 0.331205 LDB: Average compute 0.012484 is 3.8% of average load 0.331205 LDB: TIME 92758.9 LOAD: AVG 0.331205 MAX 0.3532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92758.9 LOAD: AVG 0.331205 MAX 0.3532 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92758.9 LOAD: AVG 0.331205 MAX 0.350172 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92758.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92758.9 PRESSURE: 48257000 60.2246 -160.141 -342.181 -160.141 -25.5772 -269.11 -342.181 -269.11 161.466 GPRESSURE: 48257000 312.957 -1.94502 -241.175 -228.067 -115.801 -111.039 -219.881 -130.459 69.1923 PRESSAVG: 48257000 56.4785 24.5283 -54.8183 24.5283 -34.7613 39.6993 -54.8183 39.6993 -27.1202 GPRESSAVG: 48257000 57.1654 25.3176 -55.7498 23.87 -37.8952 38.4715 -55.5128 40.5643 -27.4176 TIMING: 48257000 CPU: 92757.3, 0.0098/step Wall: 92757.3, 0.00979999/step, 4.74483 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48257000 1869.2467 10362.4757 6878.1828 89.5729 -81481.9926 717.5664 0.0000 0.0000 24235.1031 -37329.8451 307.9828 -61564.9482 -37158.3281 308.4269 65.3713 88.7827 348568.4397 -1.8010 -2.7158 PRESSURE: 48257500 146.985 -174.049 189.214 -174.049 83.9116 67.203 189.214 67.203 -343.029 GPRESSURE: 48257500 114.542 -174.323 101.658 -157.34 133.286 44.7046 89.2409 -52.6597 -286.809 PRESSAVG: 48257500 45.918 -7.18633 28.3757 -7.18633 -34.1052 25.7559 28.3757 25.7559 -11.233 GPRESSAVG: 48257500 42.5458 -6.60877 28.3516 -9.46132 -33.4942 24.1838 28.6738 25.7791 -11.3772 TIMING: 48257500 CPU: 92762.2, 0.00979091/step Wall: 92762.2, 0.00979092/step, 4.73908 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48257500 1928.5501 10488.7008 6934.4222 86.9913 -81673.8828 822.1180 0.0000 0.0000 24392.1854 -37020.9150 309.9791 -61413.1004 -36844.4985 309.3862 -37.3777 -12.9937 351007.0284 0.1933 -0.7752 PRESSURE: 48258000 86.8314 -238.372 121.106 -238.372 -30.547 -231.317 121.106 -231.317 369.489 GPRESSURE: 48258000 105.607 -238.359 24.2056 -211.298 64.3702 -85.0034 53.2857 -286.053 380.228 PRESSAVG: 48258000 37.8621 -69.0484 8.65666 -69.0484 -45.0033 20.8363 8.65666 20.8363 -7.50685 GPRESSAVG: 48258000 36.6029 -70.7288 8.11855 -67.8668 -46.0777 22.8202 7.99261 20.7229 -7.39669 TIMING: 48258000 CPU: 92767.1, 0.00975395/step Wall: 92767.1, 0.00975395/step, 4.71983 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48258000 1886.0031 10486.7470 6870.8888 84.9709 -81391.3635 617.8661 0.0000 0.0000 24507.0167 -36937.8710 311.4384 -61444.8877 -36763.7617 310.4886 141.9246 183.4016 350152.3202 -4.8827 -5.6238 PRESSURE: 48258500 -86.0513 76.9969 136.554 76.9969 -20.5378 -310.37 136.554 -310.37 -719.089 GPRESSURE: 48258500 -186.893 1.96082 92.1571 42.7336 -27.0651 -372.708 275.738 -228.681 -569.56 PRESSAVG: 48258500 43.6332 -23.8021 46.0435 -23.8021 -10.8621 -6.52576 46.0435 -6.52576 -15.1367 GPRESSAVG: 48258500 45.4501 -23.2634 46.1164 -22.5406 -12.1424 -7.89704 46.2713 -6.81128 -14.4595 TIMING: 48258500 CPU: 92771.9, 0.00968737/step Wall: 92771.9, 0.00968737/step, 4.68626 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48258500 1906.7710 10384.9338 6891.5392 90.2267 -81521.1073 775.5704 0.0000 0.0000 24416.7923 -37055.2740 310.2918 -61472.0663 -36879.5612 310.1983 -275.2261 -261.1729 350540.7697 5.8781 6.2827 LDB: ============= START OF LOAD BALANCING ============== 92774.1 LDB: ============== END OF LOAD BALANCING =============== 92774.1 LDB: =============== DONE WITH MIGRATION ================ 92774.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92774.5 LDB: Largest compute 95 load 0.042911 is 13.0% of average load 0.330453 LDB: Average compute 0.012464 is 3.8% of average load 0.330453 LDB: TIME 92774.5 LOAD: AVG 0.330453 MAX 0.354372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92774.5 LOAD: AVG 0.330453 MAX 0.354372 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92774.5 LOAD: AVG 0.330453 MAX 0.348195 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92774.5 LDB: =============== DONE WITH MIGRATION ================ 92774.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48259000 106.457 -251.685 281.221 -251.685 -503.447 261.139 281.221 261.139 -211.425 GPRESSURE: 48259000 212.64 -170.343 44.1226 -56.5998 -504.575 321.64 248.583 44.0358 -254.278 PRESSAVG: 48259000 -10.6141 -6.9455 44.6003 -6.9455 8.19267 49.6517 44.6003 49.6517 -11.226 GPRESSAVG: 48259000 -9.18253 -9.5314 44.6663 -6.48872 9.33117 49.607 44.5277 48.81 -11.6851 TIMING: 48259000 CPU: 92776.8, 0.00969261/step Wall: 92776.8, 0.00969261/step, 4.68746 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48259000 1896.7777 10480.4576 6896.6915 92.4088 -81312.9437 532.7622 0.0000 0.0000 24418.2830 -36995.5629 310.3107 -61413.8458 -36813.0089 310.3076 -202.8049 -182.0709 351407.2683 -4.5491 -3.8455 PRESSURE: 48259500 57.6687 70.7504 68.5267 70.7504 60.231 -188.795 68.5267 -188.795 39.4887 GPRESSURE: 48259500 12.6828 -88.676 208.44 123.891 86.5977 -181.096 161.789 -176.108 146.638 PRESSAVG: 48259500 34.4088 50.8561 79.2349 50.8561 -5.5931 37.7649 79.2349 37.7649 -2.4207 GPRESSAVG: 48259500 35.2541 50.3351 80.293 51.5333 -5.21074 38.0356 76.8616 36.7879 -3.93246 TIMING: 48259500 CPU: 92781.6, 0.0097071/step Wall: 92781.6, 0.0097071/step, 4.69312 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48259500 1869.6710 10482.6574 6882.1447 90.3255 -81573.7188 817.5426 0.0000 0.0000 24218.2148 -37213.1629 307.7682 -61431.3777 -37034.0947 310.0500 52.4628 81.9729 350596.5924 8.7983 8.7036 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 -178.438 -30.8869 -474.488 -30.8869 -113.482 -282.941 -474.488 -282.941 474.184 GPRESSURE: 48260000 -144.579 37.0233 -411.72 -98.5623 -54.0249 -90.1745 -324.329 -361.3 443.202 PRESSAVG: 48260000 -40.4416 43.2222 44.1122 43.2222 71.0983 -36.7322 44.1122 -36.7322 -1.68103 GPRESSAVG: 48260000 -41.2406 43.8113 44.203 42.1146 71.0939 -38.4457 45.7129 -36.1926 -3.6862 TIMING: 48260000 CPU: 92786.5, 0.00973246/step Wall: 92786.5, 0.00973246/step, 4.70402 hours remaining, 3952.136719 MB of memory 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 1907.9304 10459.9933 6906.0963 85.9908 -81301.5585 496.5769 0.0000 0.0000 24432.3554 -37012.6156 310.4896 -61444.9709 -36832.0452 310.4173 60.7547 81.5328 351147.6133 9.6585 8.7224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48260000 LDB: ============= START OF LOAD BALANCING ============== 92789.7 LDB: ============== END OF LOAD BALANCING =============== 92789.7 LDB: =============== DONE WITH MIGRATION ================ 92789.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92790.1 LDB: Largest compute 142 load 0.044592 is 13.5% of average load 0.331287 LDB: Average compute 0.012501 is 3.8% of average load 0.331287 LDB: TIME 92790.1 LOAD: AVG 0.331287 MAX 0.356648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92790.1 LOAD: AVG 0.331287 MAX 0.356648 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92790.1 LOAD: AVG 0.331287 MAX 0.350765 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92790.1 LDB: =============== DONE WITH MIGRATION ================ 92790.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48260500 -118.188 325.202 -506.906 325.202 -72.2128 -383.716 -506.906 -383.716 263.725 GPRESSURE: 48260500 -109.873 370.39 -378.542 328.416 -154.083 -431.901 -453.887 -396.255 426.809 PRESSAVG: 48260500 13.5219 4.87944 -15.4244 4.87944 -2.65683 -4.38249 -15.4244 -4.38249 18.4816 GPRESSAVG: 48260500 11.9901 4.38143 -15.5476 3.52454 -3.41983 -3.64157 -12.1509 -5.26964 20.1034 TIMING: 48260500 CPU: 92791.4, 0.00974453/step Wall: 92791.4, 0.00974452/step, 4.7085 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48260500 1931.7226 10507.4986 6885.7284 102.1540 -81404.5917 739.7569 0.0000 0.0000 24410.2740 -36827.4571 310.2089 -61237.7311 -36648.2578 310.2355 24.4415 54.2842 349847.9872 9.7822 9.5579 PRESSURE: 48261000 -47.4323 112.997 69.0939 112.997 -500.154 124.616 69.0939 124.616 -675.96 GPRESSURE: 48261000 -113.264 234.821 9.65886 -32.3048 -650.079 309.339 64.8701 192.747 -391.555 PRESSAVG: 48261000 25.5499 45.1938 47.7649 45.1938 -53.4302 -50.544 47.7649 -50.544 12.0685 GPRESSAVG: 48261000 25.6082 44.8796 47.9633 46.3829 -53.0039 -49.703 45.8496 -48.9004 10.3893 TIMING: 48261000 CPU: 92796.3, 0.00974635/step Wall: 92796.3, 0.00974636/step, 4.70803 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48261000 1968.1729 10465.2031 6914.4231 82.5112 -81253.2333 607.8834 0.0000 0.0000 24499.2409 -36715.7987 311.3395 -61215.0396 -36555.5381 311.6674 -407.8489 -384.9659 350185.4602 -5.2706 -5.6688 PRESSURE: 48261500 119.557 229.084 -367.429 229.084 -190.661 -77.7368 -367.429 -77.7368 275.44 GPRESSURE: 48261500 89.0184 256.678 -211.789 202.804 -116.182 -33.678 -458.469 31.462 237.048 PRESSAVG: 48261500 57.7531 23.0568 19.5529 23.0568 -42.8863 -33.0756 19.5529 -33.0756 22.9271 GPRESSAVG: 48261500 56.6052 22.1839 20.2042 22.9032 -42.9246 -32.0909 21.5628 -31.8165 22.3929 TIMING: 48261500 CPU: 92801.1, 0.00971916/step Wall: 92801.1, 0.00971917/step, 4.69355 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48261500 1846.1332 10469.9944 6905.2870 80.2936 -81309.0436 576.1225 0.0000 0.0000 24479.2512 -36951.9618 311.0855 -61431.2130 -36771.1858 311.5944 68.1121 69.9614 352096.9324 12.5980 12.0245 LDB: ============= START OF LOAD BALANCING ============== 92805.2 LDB: ============== END OF LOAD BALANCING =============== 92805.2 LDB: =============== DONE WITH MIGRATION ================ 92805.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92805.6 LDB: Largest compute 2612 load 0.041649 is 12.6% of average load 0.329957 LDB: Average compute 0.012432 is 3.8% of average load 0.329957 LDB: TIME 92805.6 LOAD: AVG 0.329957 MAX 0.365166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92805.6 LOAD: AVG 0.329957 MAX 0.365166 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92805.6 LOAD: AVG 0.329957 MAX 0.349575 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92805.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92805.6 PRESSURE: 48262000 -152.279 -14.1992 -126.281 -14.1992 -462.279 50.0002 -126.281 50.0002 -482.775 GPRESSURE: 48262000 -91.2405 -62.2294 -141.926 82.2856 -526.228 2.39397 -294.013 19.7666 -483.81 PRESSAVG: 48262000 13.1777 69.3921 -11.0953 69.3921 -14.5026 -12.5946 -11.0953 -12.5946 39.4183 GPRESSAVG: 48262000 13.2293 68.9084 -11.8832 69.6771 -16.9215 -12.8323 -12.9428 -12.7018 39.4145 TIMING: 48262000 CPU: 92806, 0.00973306/step Wall: 92806, 0.00973306/step, 4.6989 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48262000 1866.8523 10479.3816 6808.0429 95.4280 -81337.5681 600.4121 0.0000 0.0000 24433.4926 -37053.9586 310.5040 -61487.4512 -36879.1284 310.2547 -365.7775 -367.0929 350398.3222 12.6978 11.9074 PRESSURE: 48262500 -154.395 111.977 274.728 111.977 -175.891 -186.77 274.728 -186.77 582.151 GPRESSURE: 48262500 -76.0673 174.612 331.952 -73.5384 -100.379 -66.5673 159.094 -173.355 511.099 PRESSAVG: 48262500 54.2757 110.851 -12.3896 110.851 -16.066 -1.63376 -12.3896 -1.63376 11.6786 GPRESSAVG: 48262500 55.4904 114.034 -12.633 109.348 -15.5867 -2.29659 -13.5766 -2.12921 9.40245 TIMING: 48262500 CPU: 92810.8, 0.00968524/step Wall: 92810.8, 0.00968524/step, 4.67447 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48262500 1930.3075 10366.5550 6883.6405 81.9585 -81589.7603 606.4159 0.0000 0.0000 24398.4325 -37322.4504 310.0585 -61720.8830 -37143.1236 309.1232 83.9549 111.5507 349558.9865 16.6295 16.4354 PRESSURE: 48263000 -384.833 105.897 -256.858 105.897 -118.632 -116.648 -256.858 -116.648 -804.194 GPRESSURE: 48263000 -369.745 -35.3208 -254.543 51.3775 -269.021 -106.405 -260.562 31.8551 -665.2 PRESSAVG: 48263000 -36.8758 70.9018 57.6578 70.9018 28.213 -18.8122 57.6578 -18.8122 -12.5305 GPRESSAVG: 48263000 -37.832 70.701 58.4143 70.6404 26.6515 -19.1595 60.0806 -17.9969 -11.7579 TIMING: 48263000 CPU: 92815.7, 0.00975555/step Wall: 92815.7, 0.00975555/step, 4.70705 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48263000 1927.5156 10445.6290 6845.3641 100.7031 -81269.6734 456.0862 0.0000 0.0000 24566.8631 -36927.5122 312.1989 -61494.3753 -36744.8028 309.9687 -435.8861 -434.6554 348784.0179 -7.0644 -7.6461 LDB: ============= START OF LOAD BALANCING ============== 92820.8 LDB: ============== END OF LOAD BALANCING =============== 92820.8 LDB: =============== DONE WITH MIGRATION ================ 92820.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92821.2 LDB: Largest compute 2600 load 0.041577 is 12.6% of average load 0.330597 LDB: Average compute 0.012457 is 3.8% of average load 0.330597 LDB: TIME 92821.2 LOAD: AVG 0.330597 MAX 0.360011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92821.2 LOAD: AVG 0.330597 MAX 0.360011 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92821.2 LOAD: AVG 0.330597 MAX 0.349319 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92821.2 LDB: =============== DONE WITH MIGRATION ================ 92821.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48263500 -106 -184.604 39.264 -184.604 -301.594 -9.04764 39.264 -9.04764 -279.135 GPRESSURE: 48263500 39.2246 -125.228 -4.3298 -18.6568 -399.639 -49.1515 99.7876 101.597 -236.657 PRESSAVG: 48263500 9.61204 23.6238 14.6916 23.6238 23.6678 -14.5373 14.6916 -14.5373 18.7765 GPRESSAVG: 48263500 11.3014 23.2081 12.4832 23.314 23.0725 -13.3864 16.0576 -14.7193 19.0592 TIMING: 48263500 CPU: 92820.6, 0.00973482/step Wall: 92820.6, 0.00973482/step, 4.6957 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48263500 1902.3512 10533.2048 6916.2474 79.5764 -81696.7074 830.6982 0.0000 0.0000 24399.8240 -37034.8055 310.0761 -61434.6294 -36861.5350 311.2440 -228.9096 -199.0239 350133.6693 17.3521 17.8110 PRESSURE: 48264000 -122.766 -17.2958 24.3844 -17.2958 710.029 -61.6155 24.3844 -61.6155 -114.121 GPRESSURE: 48264000 -168.152 28.1208 -58.2017 -44.3004 796.352 -18.5048 -26.2178 -82.2752 -89.2281 PRESSAVG: 48264000 -15.8018 65.1178 8.53803 65.1178 35.904 -12.6475 8.53803 -12.6475 -13.0692 GPRESSAVG: 48264000 -15.6104 64.4585 10.0202 65.2193 35.7403 -10.8174 9.09717 -10.8971 -13.1349 TIMING: 48264000 CPU: 92825.4, 0.00973191/step Wall: 92825.4, 0.00973191/step, 4.69294 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48264000 1996.1065 10449.3982 6883.3247 92.3509 -81657.6423 762.4101 0.0000 0.0000 24534.7088 -36939.3429 311.7903 -61474.0518 -36757.9458 310.5594 157.7141 179.6573 349247.2735 2.3443 2.3317 PRESSURE: 48264500 -262.204 27.97 351.602 27.97 145.142 312.238 351.602 312.238 239.646 GPRESSURE: 48264500 -174.815 -26.1906 411.8 11.4333 109.173 287.455 308.322 121.994 204.823 PRESSAVG: 48264500 21.7156 46.224 36.5241 46.224 -1.74384 -1.68937 36.5241 -1.68937 13.5986 GPRESSAVG: 48264500 21.6285 47.698 34.7651 46.6863 -1.61826 -2.75154 36.7172 -2.38831 13.1596 TIMING: 48264500 CPU: 92830.3, 0.0097386/step Wall: 92830.3, 0.0097386/step, 4.69482 hours remaining, 3952.136719 MB of memory in use. ENERGY: 48264500 1897.2424 10435.7305 6911.4982 93.4093 -81467.2886 593.8960 0.0000 0.0000 24566.1058 -36969.4064 312.1893 -61535.5122 -36789.9275 310.9441 40.8617 46.3937 349667.6394 11.1901 11.0566 LDB: ============= START OF LOAD BALANCING ============== 92836.4 LDB: ============== END OF LOAD BALANCING =============== 92836.4 LDB: =============== DONE WITH MIGRATION ================ 92836.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92836.8 LDB: Largest compute 2527 load 0.042790 is 13.0% of average load 0.330040 LDB: Average compute 0.012436 is 3.8% of average load 0.330040 LDB: TIME 92836.8 LOAD: AVG 0.33004 MAX 0.357738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.14 MB LDB: TIME 92836.8 LOAD: AVG 0.33004 MAX 0.357738 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: TIME 92836.8 LOAD: AVG 0.33004 MAX 0.3496 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.14 MB LDB: ============== END OF LOAD BALANCING =============== 92836.8 LDB: =============== DONE WITH MIGRATION ================ 92836.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48265000 -236.496 59.0594 -74.334 59.0594 25.5034 450.021 -74.334 450.021 573.779 GPRESSURE: 48265000 -207.604 40.5353 -104.66 92.3159 89.7053 366.461 33.7221 374.206 590.212 PRESSAVG: 48265000 46.6254 11.7959 0.343924 11.7959 -7.63098 46.3061 0.343924 46.3061 40.6089 GPRESSAVG: 48265000 45.2248 10.3716 0.194475 13.0796 -8.21049 45.5877 -0.54893 47.1297 41.8959 TIMING: 48265000 CPU: 92835.2, 0.00982039/step Wall: 92835.2, 0.00982039/step, 4.73288 hours remaining, 3952.265625 MB of memory 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 1910.5715 10500.9638 6834.5499 95.5042 -81469.7726 766.1409 0.0000 0.0000 24332.3786 -37029.6637 309.2190 -61362.0423 -36853.1574 310.1060 120.9287 157.4378 350938.6262 26.5344 26.3034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48265000 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: 48265500 165.41 364.648 -134.034 364.648 498.473 255.898 -134.034 255.898 1.54398 GPRESSURE: 48265500 236.01 400.605 -100.708 241.224 497.093 195.694 -61.8146 217.322 45.2218 PRESSAVG: 48265500 -50.0257 62.2086 32.6256 62.2086 86.151 41.8942 32.6256 41.8942 7.69156 GPRESSAVG: 48265500 -49.1099 60.3641 31.8189 61.5903 86.19 40.9553 33.3397 42.1818 7.20137 TIMING: 48265500 CPU: 92840.1, 0.0097343/step Wall: 92840.1, 0.0097343/step, 4.69004 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48265500 1826.5842 10543.8495 6908.6757 99.2264 -81585.7207 780.9422 0.0000 0.0000 24276.3620 -37150.0807 308.5072 -61426.4427 -36976.5359 310.4168 221.8089 259.4415 349177.3293 14.6056 14.7605 PRESSURE: 48266000 163.079 330.916 270.446 330.916 -291.156 92.861 270.446 92.861 -41.1475 GPRESSURE: 48266000 203.915 160.878 315.386 278.207 -271.68 31.2642 254.718 32.7403 -44.9548 PRESSAVG: 48266000 -13.5243 49.5035 72.3826 49.5035 9.37624 13.0557 72.3826 13.0557 0.77499 GPRESSAVG: 48266000 -12.3216 50.4547 74.1825 48.9519 9.12385 14.413 70.8348 15.2581 0.290976 TIMING: 48266000 CPU: 92844.9, 0.00970468/step Wall: 92844.9, 0.00970468/step, 4.67442 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48266000 1889.3763 10487.3011 6908.8253 88.7937 -81268.3993 465.7150 0.0000 0.0000 24336.4844 -37091.9035 309.2712 -61428.3879 -36917.4555 310.2139 -56.4078 -37.5732 348878.5685 -1.1244 -0.9689 PRESSURE: 48266500 -352.831 -197.157 -41.8163 -197.157 -98.3184 -278.923 -41.8163 -278.923 171.027 GPRESSURE: 48266500 -256.192 -117.924 -92.6745 -247.029 -110.244 -420.693 -156.931 -278.368 119.171 PRESSAVG: 48266500 -52.5532 40.5328 24.7915 40.5328 13.5125 -8.99704 24.7915 -8.99704 -14.9059 GPRESSAVG: 48266500 -52.2622 39.2716 23.462 40.9884 12.3374 -10.6871 23.6753 -9.90311 -15.3217 TIMING: 48266500 CPU: 92849.8, 0.00971038/step Wall: 92849.8, 0.00971038/step, 4.67582 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48266500 1906.3065 10488.6933 6925.8567 85.9141 -81401.1616 527.2841 0.0000 0.0000 24443.3778 -37023.7290 310.6296 -61467.1068 -36842.1803 310.0025 -93.3739 -82.4215 350287.6225 -17.9822 -18.4155 LDB: ============= START OF LOAD BALANCING ============== 92852 LDB: ============== END OF LOAD BALANCING =============== 92852 LDB: =============== DONE WITH MIGRATION ================ 92852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92852.4 LDB: Largest compute 95 load 0.044602 is 13.5% of average load 0.330193 LDB: Average compute 0.012500 is 3.8% of average load 0.330193 LDB: TIME 92852.4 LOAD: AVG 0.330193 MAX 0.363666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92852.4 LOAD: AVG 0.330193 MAX 0.363666 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92852.4 LOAD: AVG 0.330193 MAX 0.349779 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92852.4 LDB: =============== DONE WITH MIGRATION ================ 92852.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48267000 -146.075 158.182 -117.109 158.182 466.955 261.976 -117.109 261.976 -213.111 GPRESSURE: 48267000 8.26722 -7.35091 -91.8134 140.031 419.91 198.79 -108.17 12.6539 -251.62 PRESSAVG: 48267000 -21.9903 1.03714 -17.5586 1.03714 -8.59557 -38.009 -17.5586 -38.009 0.695175 GPRESSAVG: 48267000 -21.0336 -0.771926 -16.1813 2.37506 -7.52737 -36.7107 -17.2105 -40.0653 -0.253066 TIMING: 48267000 CPU: 92854.7, 0.00977627/step Wall: 92854.7, 0.00977627/step, 4.70619 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48267000 1888.8371 10378.9433 6890.0088 94.9190 -81598.5719 713.1350 0.0000 0.0000 24387.7251 -37245.0037 309.9224 -61632.7288 -37066.0872 310.8081 35.9232 58.8525 349692.4984 -9.9636 -9.6047 PRESSURE: 48267500 -392.332 -164.626 231.084 -164.626 -524.58 274.053 231.084 274.053 -48.9966 GPRESSURE: 48267500 -422.259 -113.062 293.422 -231.248 -422.535 160.387 63.7128 320.553 -69.9042 PRESSAVG: 48267500 16.389 26.6455 27.9151 26.6455 10.6504 16.8445 27.9151 16.8445 -14.4634 GPRESSAVG: 48267500 14.5106 28.5787 27.2351 25.2542 9.28466 16.1429 25.8747 17.1152 -14.7163 TIMING: 48267500 CPU: 92859.5, 0.00970005/step Wall: 92859.5, 0.00970005/step, 4.66815 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48267500 1884.4204 10441.0358 6849.7506 105.8368 -81556.9710 555.5432 0.0000 0.0000 24444.8736 -37275.5106 310.6486 -61720.3843 -37101.6715 309.5034 -321.9697 -304.8994 349608.1611 4.1920 3.0263 PRESSURE: 48268000 -239.382 -13.0333 411.654 -13.0333 139.604 -150.167 411.654 -150.167 -317.712 GPRESSURE: 48268000 -446.02 114.534 313.659 -16.5938 189.08 -102.02 369.101 -6.31291 -135.411 PRESSAVG: 48268000 5.17809 124.049 4.83547 124.049 -15.7665 10.8566 4.83547 10.8566 -4.81986 GPRESSAVG: 48268000 6.78583 123.742 4.17022 123.085 -16.0943 14.5376 5.2828 9.86837 -4.27628 TIMING: 48268000 CPU: 92864.4, 0.00967038/step Wall: 92864.4, 0.00967038/step, 4.65253 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48268000 1935.4007 10418.0032 6903.8589 85.1137 -81652.7439 733.3071 0.0000 0.0000 24426.1412 -37150.9191 310.4106 -61577.0602 -36970.4936 309.3693 -139.1635 -130.7839 348900.1218 -5.1361 -4.5283 LDB: ============= START OF LOAD BALANCING ============== 92867.5 LDB: ============== END OF LOAD BALANCING =============== 92867.5 LDB: =============== DONE WITH MIGRATION ================ 92867.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92867.9 LDB: Largest compute 2504 load 0.043955 is 13.4% of average load 0.328668 LDB: Average compute 0.012443 is 3.8% of average load 0.328668 LDB: TIME 92867.9 LOAD: AVG 0.328668 MAX 0.354229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92867.9 LOAD: AVG 0.328668 MAX 0.354229 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92867.9 LOAD: AVG 0.328668 MAX 0.348056 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92867.9 LDB: =============== DONE WITH MIGRATION ================ 92867.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48268500 -675.735 -71.9574 -132.369 -71.9574 321.325 115.769 -132.369 115.769 566.059 GPRESSURE: 48268500 -453.187 -123.651 3.76976 36.0615 206.299 43.654 -152.117 -19.5973 513.859 PRESSAVG: 48268500 -4.50451 87.0237 3.19273 87.0237 35.1317 16.9779 3.19273 16.9779 32.1874 GPRESSAVG: 48268500 -4.84315 85.764 1.83999 88.1574 36.5985 17.2664 0.667157 19.7664 31.3647 TIMING: 48268500 CPU: 92869.2, 0.00974963/step Wall: 92869.2, 0.00974963/step, 4.6893 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48268500 1944.7995 10366.1449 6892.2125 95.1726 -81656.1270 853.6070 0.0000 0.0000 24378.7028 -37125.4877 309.8077 -61504.1905 -36959.2432 309.8931 70.5497 88.9902 348859.0940 20.9382 21.0400 PRESSURE: 48269000 -36.3876 180.085 155.338 180.085 -135.77 -484.644 155.338 -484.644 -224.752 GPRESSURE: 48269000 -165.791 326.253 -16.704 72.5495 32.2518 -405.38 370.661 -368.893 -221.846 PRESSAVG: 48269000 11.0713 68.7783 -33.2913 68.7783 17.8724 5.30772 -33.2913 5.30772 13.8004 GPRESSAVG: 48269000 11.7746 70.9896 -31.6233 67.2578 17.6709 3.88298 -30.9718 5.81815 14.4288 TIMING: 48269000 CPU: 92874.1, 0.00973623/step Wall: 92874.1, 0.00973623/step, 4.68151 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48269000 1908.8095 10332.3468 6864.1607 87.7208 -81302.4229 516.1176 0.0000 0.0000 24359.1141 -37234.1534 309.5588 -61593.2675 -37054.2633 309.2673 -132.3033 -118.4620 349791.5569 14.2480 14.6247 PRESSURE: 48269500 854.94 39.7702 -93.7314 39.7702 119.004 -191.816 -93.7314 -191.816 193.482 GPRESSURE: 48269500 807.507 294.412 -52.0553 0.279855 270.26 -457.753 -244.176 -305.055 146.597 PRESSAVG: 48269500 -50.076 95.9485 -3.23147 95.9485 0.133713 9.46351 -3.23147 9.46351 -24.8477 GPRESSAVG: 48269500 -51.0837 94.6311 -2.88761 98.9122 -0.110533 10.6791 -5.39361 8.52213 -25.2301 TIMING: 48269500 CPU: 92879, 0.00974574/step Wall: 92879, 0.00974574/step, 4.68472 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48269500 1925.7621 10457.9258 6864.8591 96.0624 -81788.0970 862.0251 0.0000 0.0000 24391.3338 -37190.1287 309.9682 -61581.4625 -37017.7038 309.8060 389.1421 408.1215 349868.2492 -24.9300 -25.4748 LDB: ============= START OF LOAD BALANCING ============== 92883.1 LDB: ============== END OF LOAD BALANCING =============== 92883.1 LDB: =============== DONE WITH MIGRATION ================ 92883.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92883.5 LDB: Largest compute 95 load 0.040187 is 12.1% of average load 0.331463 LDB: Average compute 0.012436 is 3.8% of average load 0.331463 LDB: TIME 92883.5 LOAD: AVG 0.331463 MAX 0.357842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92883.5 LOAD: AVG 0.331463 MAX 0.357842 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92883.5 LOAD: AVG 0.331463 MAX 0.350823 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92883.5 LDB: =============== DONE WITH MIGRATION ================ 92883.5 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 PRESSURE: 48270000 508.378 221.616 -23.3189 221.616 299.757 -220.66 -23.3189 -220.66 108.026 GPRESSURE: 48270000 254.917 177.144 22.5672 226.724 565.032 -54.7943 -34.3583 -351.605 54.2524 PRESSAVG: 48270000 -28.0055 55.5271 8.87527 55.5271 34.1782 13.3895 8.87527 13.3895 -13.2965 GPRESSAVG: 48270000 -28.7986 55.7335 8.83327 55.1811 32.8883 10.9678 9.50462 12.2614 -13.7176 TIMING: 48270000 CPU: 92883.9, 0.00980072/step Wall: 92883.9, 0.00980072/step, 4.70979 hours remaining, 3952.265625 MB of memory 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 1884.5175 10485.7723 6882.5434 95.1580 -81392.2286 718.7580 0.0000 0.0000 24333.7533 -36991.7261 309.2365 -61325.4795 -36810.0973 310.1117 305.3872 291.4005 351479.5485 -2.3746 -3.2093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48270000 WRITING VELOCITIES TO RESTART FILE AT STEP 48270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48270500 142.98 315.071 138.531 315.071 -5.38698 261.468 138.531 261.468 545.228 GPRESSURE: 48270500 131.352 24.9977 131.099 449.079 61.6912 235.49 -44.0167 385.774 628.628 PRESSAVG: 48270500 -58.8161 44.8601 0.386264 44.8601 40.0614 21.6739 0.386264 21.6739 12.6447 GPRESSAVG: 48270500 -58.8948 45.5831 -1.27539 46.5572 40.9632 20.6843 2.24191 23.0696 12.7485 TIMING: 48270500 CPU: 92888.8, 0.0097495/step Wall: 92888.8, 0.0097495/step, 4.68382 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48270500 1945.1735 10519.7212 6899.6739 92.2724 -81471.6497 751.1390 0.0000 0.0000 24120.6542 -37143.0156 306.5284 -61263.6697 -36964.8012 309.6983 227.6072 273.8905 350049.7288 -2.0367 -1.7277 PRESSURE: 48271000 39.723 -141.744 -121.698 -141.744 189.401 -95.2078 -121.698 -95.2078 278.113 GPRESSURE: 48271000 115.962 -159.334 157.714 -163.668 171.049 65.5051 -320.197 -114.001 237.015 PRESSAVG: 48271000 4.83538 42.3412 -30.34 42.3412 27.56 72.1648 -30.34 72.1648 -2.07694 GPRESSAVG: 48271000 3.77989 43.3034 -29.991 40.3652 26.6842 72.2567 -33.0562 69.9576 -4.12766 TIMING: 48271000 CPU: 92893.6, 0.0097435/step Wall: 92893.6, 0.0097435/step, 4.67959 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48271000 1958.7298 10541.6115 6878.8876 83.9122 -81638.3388 782.2998 0.0000 0.0000 24115.8317 -37277.0662 306.4671 -61392.8979 -37104.1730 309.5721 169.0792 174.6755 349309.2101 10.1061 8.7788 LDB: ============= START OF LOAD BALANCING ============== 92898.7 LDB: ============== END OF LOAD BALANCING =============== 92898.7 LDB: =============== DONE WITH MIGRATION ================ 92898.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92899.1 LDB: Largest compute 100 load 0.042742 is 13.0% of average load 0.329473 LDB: Average compute 0.012446 is 3.8% of average load 0.329473 LDB: TIME 92899.1 LOAD: AVG 0.329473 MAX 0.353805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92899.1 LOAD: AVG 0.329473 MAX 0.353805 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92899.1 LOAD: AVG 0.329473 MAX 0.348622 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92899.1 LDB: =============== DONE WITH MIGRATION ================ 92899.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48271500 258.025 324.63 18.1859 324.63 583.96 15.6338 18.1859 15.6338 345.506 GPRESSURE: 48271500 249.576 319.946 147.361 382.821 666.366 88.4352 -1.51371 -20.2047 301.896 PRESSAVG: 48271500 -24.5219 76.7024 -14.752 76.7024 20.2711 4.96622 -14.752 4.96622 0.0161072 GPRESSAVG: 48271500 -24.7472 77.9806 -14.0087 78.9202 18.2379 2.83742 -14.0215 5.4373 1.76878 TIMING: 48271500 CPU: 92898.5, 0.00976583/step Wall: 92898.5, 0.00976583/step, 4.68896 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48271500 1873.4854 10492.6543 6878.3013 81.2476 -81611.0030 703.3995 0.0000 0.0000 24499.2738 -37082.6411 311.3400 -61581.9149 -36898.2765 309.5360 395.8304 405.9460 349579.3061 -1.4116 -1.5802 PRESSURE: 48272000 247.771 149.053 -536.938 149.053 200.894 -105.332 -536.938 -105.332 177.386 GPRESSURE: 48272000 264.649 99.5585 -410.506 207.211 228.265 -277.687 -454.543 -48.4885 180.7 PRESSAVG: 48272000 -21.4295 -16.429 -29.3891 -16.429 -0.675661 -38.6343 -29.3891 -38.6343 1.65892 GPRESSAVG: 48272000 -19.9886 -17.6969 -27.7371 -17.5222 -1.02219 -37.1857 -28.5943 -38.0153 1.55454 TIMING: 48272000 CPU: 92903.4, 0.00970354/step Wall: 92903.4, 0.00970353/step, 4.6577 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48272000 1898.0878 10491.9646 6908.3687 94.8737 -81716.2091 856.8693 0.0000 0.0000 24474.2034 -36991.8416 311.0214 -61466.0450 -36807.6333 309.8060 208.6839 224.5378 350417.6576 -6.8154 -6.4854 PRESSURE: 48272500 126.135 -91.5794 -346.278 -91.5794 491.206 -8.92152 -346.278 -8.92152 -288.068 GPRESSURE: 48272500 115.727 205.519 -267.168 -109.686 561.648 79.0362 -292.935 69.2927 -254.01 PRESSAVG: 48272500 2.00802 -16.3826 -13.4603 -16.3826 48.8388 -11.8022 -13.4603 -11.8022 22.0918 GPRESSAVG: 48272500 1.75265 -15.0652 -14.3262 -15.9714 47.6286 -12.507 -13.002 -9.50373 23.1297 TIMING: 48272500 CPU: 92908.2, 0.00970714/step Wall: 92908.2, 0.00970714/step, 4.65808 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48272500 1904.9063 10419.1398 6888.3443 88.5634 -81617.6599 694.2978 0.0000 0.0000 24414.1413 -37208.2669 310.2581 -61622.4083 -37034.1207 310.1248 109.7579 141.1215 351334.1104 24.3129 24.1703 LDB: ============= START OF LOAD BALANCING ============== 92914.3 LDB: ============== END OF LOAD BALANCING =============== 92914.3 LDB: =============== DONE WITH MIGRATION ================ 92914.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92914.7 LDB: Largest compute 100 load 0.043149 is 13.0% of average load 0.330826 LDB: Average compute 0.012478 is 3.8% of average load 0.330826 LDB: TIME 92914.7 LOAD: AVG 0.330826 MAX 0.356344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92914.7 LOAD: AVG 0.330826 MAX 0.356344 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92914.7 LOAD: AVG 0.330826 MAX 0.348871 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92914.7 LDB: =============== DONE WITH MIGRATION ================ 92914.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48273000 -468.469 184.905 318.041 184.905 155.547 -70.0802 318.041 -70.0802 -491.385 GPRESSURE: 48273000 -503.453 67.877 257.541 82.9463 225.216 1.14094 259.996 -38.2402 -442.259 PRESSAVG: 48273000 -22.5419 -24.382 27.759 -24.382 31.3163 3.40351 27.759 3.40351 34.7434 GPRESSAVG: 48273000 -22.7179 -25.5696 27.7133 -24.4595 31.8899 3.32768 25.6376 1.96758 36.6796 TIMING: 48273000 CPU: 92913.1, 0.00977568/step Wall: 92913.1, 0.00977568/step, 4.68961 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48273000 1878.2320 10414.8599 6916.2518 89.8670 -81279.8612 552.8065 0.0000 0.0000 24313.1116 -37114.7323 308.9742 -61427.8439 -36945.3578 309.1446 -268.1023 -240.1655 349778.7134 14.5059 15.2838 PRESSURE: 48273500 -11.5729 -100.544 -209.955 -100.544 666.267 -158.941 -209.955 -158.941 29.9903 GPRESSURE: 48273500 70.7714 -129.563 -162.074 1.84808 553.505 -134.619 -390.371 -26.9269 74.0319 PRESSAVG: 48273500 12.0034 15.4006 -26.2971 15.4006 14.9318 8.85196 -26.2971 8.85196 -27.9863 GPRESSAVG: 48273500 12.3087 16.3181 -26.909 14.2917 14.4548 7.50563 -25.2338 9.91595 -28.6617 TIMING: 48273500 CPU: 92918, 0.00971031/step Wall: 92918, 0.00971031/step, 4.6569 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48273500 1890.4456 10401.4793 6869.1885 87.4211 -81617.1052 737.8041 0.0000 0.0000 24437.4558 -37193.3107 310.5544 -61630.7665 -37020.5480 310.3389 228.2283 232.7694 349128.5116 -0.3504 -0.6327 PRESSURE: 48274000 -115.01 193.077 127.874 193.077 -88.801 140.079 127.874 140.079 361.628 GPRESSURE: 48274000 -246.715 30.0863 84.0465 307.261 48.5273 217.128 195.456 87.6567 366.448 PRESSAVG: 48274000 -65.1806 51.8481 49.7338 51.8481 13.1842 24.7965 49.7338 24.7965 -6.30189 GPRESSAVG: 48274000 -66.4082 52.5361 49.5553 51.2809 12.7532 24.3834 48.6907 23.9667 -8.40002 TIMING: 48274000 CPU: 92922.8, 0.00966526/step Wall: 92922.8, 0.00966526/step, 4.63395 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48274000 1899.5499 10560.3886 6902.6290 94.9800 -81597.6090 671.1923 0.0000 0.0000 24553.6424 -36915.2268 312.0309 -61468.8692 -36732.4250 310.5414 52.6057 56.0865 348851.6670 -19.4328 -20.6850 PRESSURE: 48274500 -406.606 295.606 25.0229 295.606 -40.9211 -25.8319 25.0229 -25.8319 -598.418 GPRESSURE: 48274500 -434.711 480.737 40.1567 104.945 -4.47382 260.505 -155.375 -122.557 -608.934 PRESSAVG: 48274500 20.38 63.7725 45.5868 63.7725 -59.9039 8.03756 45.5868 8.03756 3.67506 GPRESSAVG: 48274500 19.6213 64.9433 42.7476 64.7354 -60.8109 8.50024 46.6979 8.09107 3.11476 TIMING: 48274500 CPU: 92927.6, 0.00968857/step Wall: 92927.6, 0.00968856/step, 4.64378 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48274500 1904.3889 10576.0168 6913.6093 91.3503 -80835.9462 281.6302 0.0000 0.0000 24355.9381 -36713.0126 309.5184 -61068.9506 -36536.1554 312.0463 -348.6484 -349.3727 350452.4802 -11.9496 -12.6916 LDB: ============= START OF LOAD BALANCING ============== 92929.8 LDB: ============== END OF LOAD BALANCING =============== 92929.8 LDB: =============== DONE WITH MIGRATION ================ 92929.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92930.2 LDB: Largest compute 100 load 0.043036 is 13.0% of average load 0.331996 LDB: Average compute 0.012522 is 3.8% of average load 0.331996 LDB: TIME 92930.2 LOAD: AVG 0.331996 MAX 0.357505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92930.2 LOAD: AVG 0.331996 MAX 0.357505 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92930.2 LOAD: AVG 0.331996 MAX 0.350316 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92930.2 LDB: =============== DONE WITH MIGRATION ================ 92930.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48275000 WRITING COORDINATES TO RESTART FILE AT STEP 48275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48275000 -311.84 -198.963 -341.84 -198.963 -275.844 261.799 -341.84 261.799 -250.211 GPRESSURE: 48275000 -272.123 -89.2659 -434.557 -254.531 -367.907 166.284 -391.244 -129.673 -198.786 PRESSAVG: 48275000 6.64987 61.1135 -24.7704 61.1135 22.2162 17.4382 -24.7704 17.4382 41.9841 GPRESSAVG: 48275000 6.12508 61.5273 -24.0017 63.5244 21.3441 16.3329 -26.1756 15.8107 43.6 TIMING: 48275000 CPU: 92932.5, 0.00976352/step Wall: 92932.5, 0.00976352/step, 4.67835 hours remaining, 3952.265625 MB of memory 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 1873.6023 10442.0548 6938.0794 86.9721 -81492.5972 332.8912 0.0000 0.0000 24411.5436 -37407.4538 310.2251 -61818.9975 -37215.3448 310.4042 -279.2984 -279.6053 349369.6362 23.6167 23.6897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48275000 PRESSURE: 48275500 88.6329 223.752 130.405 223.752 113.894 212.588 130.405 212.588 34.6097 GPRESSURE: 48275500 140.683 199.836 69.5377 266.024 164.226 111.829 171.009 334.266 12.8491 PRESSAVG: 48275500 42.8704 63.2502 43.4751 63.2502 -17.993 17.1529 43.4751 17.1529 -6.05703 GPRESSAVG: 48275500 42.7349 63.827 43.3121 61.8434 -16.6202 19.1477 42.9387 17.393 -6.23235 TIMING: 48275500 CPU: 92937.4, 0.00971195/step Wall: 92937.4, 0.00971195/step, 4.65229 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48275500 1855.1429 10357.5424 6911.2486 95.3000 -81423.3698 414.8271 0.0000 0.0000 24452.3660 -37336.9427 310.7438 -61789.3087 -37157.1581 309.6158 79.0456 105.9192 348299.1544 6.2735 6.6274 PRESSURE: 48276000 259.853 -289.111 -96.8617 -289.111 -98.648 85.8583 -96.8617 85.8583 -167.089 GPRESSURE: 48276000 282.39 -260.555 31.3731 -195.36 123.715 96.1422 -30.3985 56.0001 -260.419 PRESSAVG: 48276000 19.883 70.945 33.728 70.945 35.4438 -12.3945 33.728 -12.3945 13.6509 GPRESSAVG: 48276000 21.3359 72.2232 34.4503 72.5103 36.3524 -10.3144 33.3773 -12.2718 14.1477 TIMING: 48276000 CPU: 92942.2, 0.00971617/step Wall: 92942.2, 0.00971617/step, 4.65297 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48276000 1927.5494 10356.6166 6904.3634 97.9951 -81580.0020 535.8417 0.0000 0.0000 24375.0352 -37382.6004 309.7611 -61757.6357 -37199.7328 309.7302 -1.9612 48.5619 348314.0522 22.9926 23.9453 LDB: ============= START OF LOAD BALANCING ============== 92945.4 LDB: ============== END OF LOAD BALANCING =============== 92945.4 LDB: =============== DONE WITH MIGRATION ================ 92945.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92945.8 LDB: Largest compute 2504 load 0.042302 is 12.8% of average load 0.330116 LDB: Average compute 0.012493 is 3.8% of average load 0.330116 LDB: TIME 92945.8 LOAD: AVG 0.330116 MAX 0.353291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92945.8 LOAD: AVG 0.330116 MAX 0.353291 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92945.8 LOAD: AVG 0.330116 MAX 0.349656 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92945.8 LDB: =============== DONE WITH MIGRATION ================ 92945.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48276500 -80.9518 -48.6555 100.258 -48.6555 -535.659 -189.17 100.258 -189.17 140.342 GPRESSURE: 48276500 -164.047 6.46549 116.364 -157.127 -489.602 -92.9991 198.333 19.2965 229.695 PRESSAVG: 48276500 54.9975 38.9498 46.2377 38.9498 11.978 -59.8639 46.2377 -59.8639 1.62579 GPRESSAVG: 48276500 55.1328 39.3478 47.6159 38.9994 11.9949 -60.1363 41.3176 -59.1334 2.97502 TIMING: 48276500 CPU: 92947.1, 0.00977546/step Wall: 92947.1, 0.00977546/step, 4.68 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48276500 1858.7589 10527.8533 6886.5809 100.2216 -81364.5323 466.9232 0.0000 0.0000 24460.2487 -37063.9459 310.8440 -61524.1945 -36879.2254 311.2730 -158.7561 -141.3180 348232.4703 22.8671 23.3676 PRESSURE: 48277000 239.937 117.42 -95.2728 117.42 271.625 -73.2269 -95.2728 -73.2269 -231.763 GPRESSURE: 48277000 218.662 231.755 -198.587 -22.17 263.259 -12.573 -246.24 -54.8158 -189.296 PRESSAVG: 48277000 -19.7859 19.1351 59.5331 19.1351 33.0636 35.6345 59.5331 35.6345 -9.38457 GPRESSAVG: 48277000 -18.2284 16.7611 57.6741 18.2098 34.4075 35.5227 61.2111 36.3585 -9.69936 TIMING: 48277000 CPU: 92952, 0.00973755/step Wall: 92952, 0.00973755/step, 4.6605 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48277000 1946.0681 10398.0496 6856.3916 73.1421 -81630.2303 705.6512 0.0000 0.0000 24543.6587 -37107.2690 311.9040 -61650.9277 -36924.6513 310.4030 93.2663 97.5416 347334.7199 1.2977 2.1599 PRESSURE: 48277500 -595.717 -326.565 52.2482 -326.565 -427.935 -80.7253 52.2482 -80.7253 -78.945 GPRESSURE: 48277500 -553.253 -263.095 35.5273 -234.859 -476.071 -105.234 -187.128 -155.839 -78.4175 PRESSAVG: 48277500 -49.4682 71.8215 -28.2334 71.8215 -16.6756 -19.7657 -28.2334 -19.7657 -15.5427 GPRESSAVG: 48277500 -50.0642 73.3292 -28.8756 73.3522 -16.288 -20.0219 -29.1471 -20.0493 -15.368 TIMING: 48277500 CPU: 92956.8, 0.00972584/step Wall: 92956.8, 0.00972584/step, 4.65355 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48277500 1965.2546 10385.1880 6888.0708 97.5075 -81337.8415 327.1478 0.0000 0.0000 24483.9281 -37190.7447 311.1449 -61674.6729 -37007.2404 310.0655 -367.5325 -369.2469 348611.0865 -27.2288 -27.2400 LDB: ============= START OF LOAD BALANCING ============== 92961 LDB: ============== END OF LOAD BALANCING =============== 92961 LDB: =============== DONE WITH MIGRATION ================ 92961 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92961.4 LDB: Largest compute 100 load 0.042646 is 12.8% of average load 0.332933 LDB: Average compute 0.012516 is 3.8% of average load 0.332933 LDB: TIME 92961.4 LOAD: AVG 0.332933 MAX 0.363149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92961.4 LOAD: AVG 0.332933 MAX 0.363149 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92961.4 LOAD: AVG 0.332933 MAX 0.3527 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92961.4 LDB: =============== DONE WITH MIGRATION ================ 92961.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48278000 272.41 -160.04 169.906 -160.04 -395.627 -375.838 169.906 -375.838 -286.28 GPRESSURE: 48278000 313.741 -79.1864 107.547 -128.713 -305.322 -467.175 122.798 -356.545 -404.562 PRESSAVG: 48278000 -57.0467 39.7097 -3.53288 39.7097 23.7103 -21.7532 -3.53288 -21.7532 -1.4536 GPRESSAVG: 48278000 -54.1035 37.1697 -4.27347 39.4765 22.6115 -22.4735 -5.47215 -21.305 -0.991309 TIMING: 48278000 CPU: 92961.7, 0.00975561/step Wall: 92961.7, 0.00975561/step, 4.66643 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48278000 1880.2213 10416.9540 6899.6979 88.8580 -81549.2998 574.4983 0.0000 0.0000 24533.2058 -37155.8645 311.7712 -61689.0703 -36984.1303 309.8895 -136.4988 -132.0475 348875.2667 -11.5967 -10.8278 PRESSURE: 48278500 106.277 97.6775 137.131 97.6775 -31.8424 308.924 137.131 308.924 81.8837 GPRESSURE: 48278500 87.9119 166.622 167.534 106.506 40.552 257.442 147.181 199.091 124.809 PRESSAVG: 48278500 58.0248 66.3576 -27.2877 66.3576 -94.3918 -23.2478 -27.2877 -23.2478 -11.83 GPRESSAVG: 48278500 56.9648 69.5957 -26.0901 65.9152 -93.5387 -26.0233 -25.4637 -23.4862 -11.3766 TIMING: 48278500 CPU: 92966.6, 0.00974283/step Wall: 92966.6, 0.00974283/step, 4.65897 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48278500 1862.3825 10441.9306 6890.8940 84.3056 -81443.1337 577.2497 0.0000 0.0000 24528.7023 -37057.6689 311.7139 -61586.3712 -36872.1401 310.5384 52.1060 84.4242 349559.5324 -16.0657 -15.9835 PRESSURE: 48279000 224.608 152.725 15.8838 152.725 76.8502 10.2077 15.8838 10.2077 194.628 GPRESSURE: 48279000 235.902 187.56 156.111 302.309 -25.0456 19.7697 -71.3267 83.5737 307.299 PRESSAVG: 48279000 -59.3903 3.08569 -0.461642 3.08569 -5.02624 -24.2406 -0.461642 -24.2406 3.17429 GPRESSAVG: 48279000 -58.7523 3.16838 1.58283 5.10947 -6.16924 -23.5936 -1.51734 -22.2646 2.75624 TIMING: 48279000 CPU: 92971.5, 0.00971739/step Wall: 92971.5, 0.00971739/step, 4.64545 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48279000 1872.9111 10592.9260 6894.6404 92.4281 -81491.1165 673.9333 0.0000 0.0000 24366.9646 -36997.3130 309.6586 -61364.2775 -36821.4344 310.7708 165.3621 172.7184 349216.5296 -20.4141 -20.7218 LDB: ============= START OF LOAD BALANCING ============== 92976.6 LDB: ============== END OF LOAD BALANCING =============== 92976.6 LDB: =============== DONE WITH MIGRATION ================ 92976.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92977 LDB: Largest compute 100 load 0.042267 is 12.8% of average load 0.331455 LDB: Average compute 0.012451 is 3.8% of average load 0.331455 LDB: TIME 92977 LOAD: AVG 0.331455 MAX 0.354285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92977 LOAD: AVG 0.331455 MAX 0.354285 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92977 LOAD: AVG 0.331455 MAX 0.351094 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92977 LDB: =============== DONE WITH MIGRATION ================ 92977 Info: useSync: 1 useProxySync: 0 PRESSURE: 48279500 185.829 -54.175 40.647 -54.175 -50.748 -91.8629 40.647 -91.8629 -239.505 GPRESSURE: 48279500 -47.3743 -106.806 132.846 -74.4852 97.0092 -73.8652 -26.2291 -147.686 -108.547 PRESSAVG: 48279500 -4.44965 40.8637 -6.74228 40.8637 -17.9989 -37.0339 -6.74228 -37.0339 20.2665 GPRESSAVG: 48279500 -4.17668 43.5586 -6.29354 40.9609 -17.1331 -37.5668 -7.74236 -36.6572 19.7376 TIMING: 48279500 CPU: 92976.3, 0.00977449/step Wall: 92976.3, 0.00977449/step, 4.67139 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48279500 1904.0975 10414.0825 6958.1322 90.2378 -81270.2983 519.7458 0.0000 0.0000 24043.6510 -37340.3515 305.5498 -61384.0025 -37153.6490 310.8494 -34.8081 -19.6373 350736.7162 -0.7274 -0.5241 PRESSURE: 48280000 179.647 182.85 115.231 182.85 -267.779 -241.629 115.231 -241.629 444.767 GPRESSURE: 48280000 195.92 228.161 128.883 245.529 -183.207 -188.126 28.4787 -44.1141 390.968 PRESSAVG: 48280000 -14.0811 69.4143 -33.0309 69.4143 11.2148 -86.1571 -33.0309 -86.1571 12.1723 GPRESSAVG: 48280000 -11.6848 70.7464 -34.2645 69.3505 11.099 -86.1943 -34.8496 -83.6559 12.5099 TIMING: 48280000 CPU: 92981.2, 0.00977956/step Wall: 92981.2, 0.00977956/step, 4.67246 hours remaining, 3952.265625 MB of memory 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 1936.1026 10540.7991 6892.4209 89.3672 -81564.7519 644.9171 0.0000 0.0000 24418.7921 -37042.3529 310.3172 -61461.1449 -36862.6133 309.5606 118.8784 134.5602 350315.9228 3.1020 3.9747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48280000 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: 48280500 -100.118 236.466 -122.376 236.466 -130.435 -144.424 -122.376 -144.424 -186.842 GPRESSURE: 48280500 -33.4064 146.95 -77.0618 288.16 -107.7 -37.3217 -111.074 33.091 -184.067 PRESSAVG: 48280500 32.9504 65.6023 33.1665 65.6023 -64.7572 -16.6437 33.1665 -16.6437 5.4406 GPRESSAVG: 48280500 32.8682 64.7245 33.5372 66.119 -63.9147 -14.9106 31.5508 -16.0545 7.89059 TIMING: 48280500 CPU: 92986.1, 0.00978104/step Wall: 92986.1, 0.00978104/step, 4.67181 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48280500 1887.6544 10586.9848 6927.6306 88.3391 -81513.0337 572.6928 0.0000 0.0000 24329.6555 -37120.0765 309.1844 -61449.7320 -36935.0548 310.1225 -139.1317 -108.3909 350557.2499 -8.7887 -7.7186 LDB: ============= START OF LOAD BALANCING ============== 92992.2 LDB: ============== END OF LOAD BALANCING =============== 92992.2 LDB: =============== DONE WITH MIGRATION ================ 92992.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 92992.6 LDB: Largest compute 107 load 0.043623 is 13.2% of average load 0.330502 LDB: Average compute 0.012485 is 3.8% of average load 0.330502 LDB: TIME 92992.6 LOAD: AVG 0.330502 MAX 0.363065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 92992.6 LOAD: AVG 0.330502 MAX 0.363065 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 92992.6 LOAD: AVG 0.330502 MAX 0.349833 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 92992.6 LDB: =============== DONE WITH MIGRATION ================ 92992.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48281000 524.207 128.228 -10.1018 128.228 -505.91 -89.4491 -10.1018 -89.4491 -336.911 GPRESSURE: 48281000 362.168 56.4315 53.8035 295.319 -329.237 -34.3893 -105.673 -111.912 -282.051 PRESSAVG: 48281000 50.892 32.4467 -4.41034 32.4467 -12.2996 -30.8823 -4.41034 -30.8823 -18.137 GPRESSAVG: 48281000 51.1366 32.95 -3.46557 29.5734 -11.6862 -31.4982 -4.12165 -30.6937 -17.5382 TIMING: 48281000 CPU: 92991, 0.00978995/step Wall: 92991, 0.00978995/step, 4.6747 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48281000 1869.8035 10329.3776 6934.3430 81.3060 -81312.3057 431.4087 0.0000 0.0000 24442.2197 -37223.8474 310.6149 -61666.0671 -37034.8736 310.5120 -106.2046 -83.0399 349880.8892 6.8185 7.3041 PRESSURE: 48281500 19.9806 109.525 4.45055 109.525 481.849 -91.7928 4.45055 -91.7928 -80.7185 GPRESSURE: 48281500 117.982 141.462 12.2211 162.672 446.96 -218.876 -142.77 -4.25573 -78.8223 PRESSAVG: 48281500 74.4439 69.5712 31.083 69.5712 -18.8821 -41.4202 31.083 -41.4202 13.181 GPRESSAVG: 48281500 74.7964 70.8743 29.0671 70.4469 -18.987 -44.3575 31.0922 -40.1028 13.5693 TIMING: 48281500 CPU: 92995.9, 0.00974871/step Wall: 92995.9, 0.00974871/step, 4.65366 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48281500 1922.5171 10533.8822 6867.0208 95.1412 -81537.9797 566.3611 0.0000 0.0000 24492.8318 -37060.2255 311.2581 -61553.0573 -36886.8226 309.9747 140.3704 162.0402 349685.5011 22.9143 23.1262 PRESSURE: 48282000 183.048 -135.586 -56.8934 -135.586 -158.963 -109.676 -56.8934 -109.676 -369.278 GPRESSURE: 48282000 51.6442 -107.705 -51.5721 -256.417 80.7337 -43.6328 182.995 -191.946 -430.768 PRESSAVG: 48282000 39.2846 28.6538 44.4238 28.6538 -7.37047 11.4569 44.4238 11.4569 -6.13583 GPRESSAVG: 48282000 39.8997 27.9223 45.7391 28.8437 -5.20717 11.0905 45.0793 10.9044 -5.25492 TIMING: 48282000 CPU: 93000.8, 0.00975496/step Wall: 93000.8, 0.00975496/step, 4.65528 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48282000 1904.0464 10430.5509 6892.9761 86.7698 -81625.9444 625.8178 0.0000 0.0000 24614.4295 -37071.3539 312.8034 -61685.7834 -36889.0478 310.5618 -115.0642 -99.4634 349586.5390 8.5928 9.8125 PRESSURE: 48282500 -190.62 -200.664 138.612 -200.664 256.295 479.222 138.612 479.222 188.732 GPRESSURE: 48282500 -166.796 54.0106 101.276 -152.989 258.174 390.898 247.115 313.096 275.016 PRESSAVG: 48282500 70.2229 21.3631 42.2671 21.3631 -27.5289 -40.3046 42.2671 -40.3046 -12.3593 GPRESSAVG: 48282500 68.7238 21.1474 38.6035 21.6329 -27.1996 -38.9843 42.0171 -42.2073 -11.0329 TIMING: 48282500 CPU: 93005.6, 0.00970535/step Wall: 93005.6, 0.00970535/step, 4.63026 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48282500 1921.8866 10367.4985 6929.2532 83.8305 -81517.6396 539.4634 0.0000 0.0000 24642.9103 -37032.7972 313.1653 -61675.7075 -36846.9314 311.3801 84.8022 122.1316 349887.3740 10.1116 10.1637 LDB: ============= START OF LOAD BALANCING ============== 93007.8 LDB: ============== END OF LOAD BALANCING =============== 93007.8 LDB: =============== DONE WITH MIGRATION ================ 93007.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93008.2 LDB: Largest compute 2547 load 0.043194 is 13.1% of average load 0.330549 LDB: Average compute 0.012492 is 3.8% of average load 0.330549 LDB: TIME 93008.2 LOAD: AVG 0.330549 MAX 0.364292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93008.2 LOAD: AVG 0.330549 MAX 0.364292 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93008.2 LOAD: AVG 0.330549 MAX 0.349835 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93008.2 LDB: =============== DONE WITH MIGRATION ================ 93008.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48283000 356.998 387.627 -101.704 387.627 38.0973 52.0211 -101.704 52.0211 582.298 GPRESSURE: 48283000 402.069 401.23 -181.054 277.686 -24.9618 92.3232 -98.6402 -52.082 647.85 PRESSAVG: 48283000 23.9477 -1.14445 -47.0051 -1.14445 36.1225 30.3155 -47.0051 30.3155 1.03996 GPRESSAVG: 48283000 25.4267 -3.97402 -46.3311 -0.727369 34.9841 31.4207 -49.6672 29.2389 0.447682 TIMING: 48283000 CPU: 93010.5, 0.00975732/step Wall: 93010.5, 0.00975732/step, 4.6537 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48283000 1902.3070 10509.6456 6937.5342 81.1912 -81610.6002 586.9077 0.0000 0.0000 24259.2613 -37333.7531 308.2898 -61593.0143 -37171.3166 310.9487 325.7979 341.6524 348732.1802 20.3700 20.2861 PRESSURE: 48283500 154.341 205.278 -100.653 205.278 -679.947 58.6405 -100.653 58.6405 -440.675 GPRESSURE: 48283500 34.215 269.339 41.6852 72.0154 -495.809 120.667 -79.629 87.3516 -413.062 PRESSAVG: 48283500 -5.38197 23.2779 29.4202 23.2779 21.4542 -63.3772 29.4202 -63.3772 14.9787 GPRESSAVG: 48283500 -7.17044 23.9636 29.655 22.4302 23.1049 -64.3131 27.5171 -61.8329 15.5867 TIMING: 48283500 CPU: 93015.4, 0.00971834/step Wall: 93015.4, 0.00971834/step, 4.63376 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48283500 1934.3152 10528.5591 6881.0071 89.7846 -81357.5610 526.7070 0.0000 0.0000 24260.4538 -37136.7341 308.3050 -61397.1879 -36958.9343 309.9206 -322.0938 -291.5521 351038.0249 10.3503 10.5071 PRESSURE: 48284000 245.579 -227.256 26.8657 -227.256 480.243 337.336 26.8657 337.336 620.016 GPRESSURE: 48284000 281.808 -341.236 164.995 -276.659 473.584 236.936 -65.3565 112.564 603.29 PRESSAVG: 48284000 9.08415 52.0188 48.7619 52.0188 14.2182 -60.2153 48.7619 -60.2153 47.698 GPRESSAVG: 48284000 9.39654 50.3066 47.6658 53.3459 14.3282 -62.5637 50.9409 -61.9182 47.5497 TIMING: 48284000 CPU: 93020.2, 0.00972397/step Wall: 93020.2, 0.00972397/step, 4.63509 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48284000 1904.4352 10481.6104 6918.6749 90.6835 -81607.8290 620.1476 0.0000 0.0000 24594.6737 -36997.6037 312.5523 -61592.2774 -36806.8255 310.2217 448.6126 452.8938 348060.2239 23.6668 23.7581 LDB: ============= START OF LOAD BALANCING ============== 93023.4 LDB: ============== END OF LOAD BALANCING =============== 93023.4 LDB: =============== DONE WITH MIGRATION ================ 93023.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93023.8 LDB: Largest compute 2527 load 0.042816 is 12.9% of average load 0.330782 LDB: Average compute 0.012474 is 3.8% of average load 0.330782 LDB: TIME 93023.8 LOAD: AVG 0.330782 MAX 0.354148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93023.8 LOAD: AVG 0.330782 MAX 0.354148 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93023.8 LOAD: AVG 0.330782 MAX 0.348743 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93023.8 LDB: =============== DONE WITH MIGRATION ================ 93023.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48284500 -215.241 -100.657 -139.455 -100.657 -303.385 117.531 -139.455 117.531 392.271 GPRESSURE: 48284500 -190.784 -54.1108 -105.445 -17.2345 -236.362 110.544 -43.2608 -85.3442 351.571 PRESSAVG: 48284500 -10.1068 3.76732 31.2407 3.76732 50.305 21.0055 31.2407 21.0055 -0.8725 GPRESSAVG: 48284500 -8.24515 4.45155 31.2842 5.85124 50.814 23.8248 30.2298 21.0934 0.0312474 TIMING: 48284500 CPU: 93025.1, 0.00974344/step Wall: 93025.1, 0.00974344/step, 4.64302 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48284500 1918.5537 10419.2762 6836.2694 93.0659 -81355.3882 710.9382 0.0000 0.0000 24504.4091 -36872.8758 311.4052 -61377.2849 -36703.4332 310.3611 -42.1186 -25.1916 350085.0583 13.1086 14.2000 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 -173.192 -178.026 130.823 -178.026 -125.058 -294.826 130.823 -294.826 -488.454 GPRESSURE: 48285000 -223.217 -27.6155 46.2489 -245.543 -8.31282 -265.299 186.04 -411.328 -503.152 PRESSAVG: 48285000 -49.0479 -5.57539 -37.5316 -5.57539 76.9157 5.19876 -37.5316 5.19876 5.8648 GPRESSAVG: 48285000 -47.227 -5.11464 -35.3922 -7.22202 77.0135 4.50592 -37.5484 6.22254 5.71009 TIMING: 48285000 CPU: 93030, 0.00974297/step Wall: 93030, 0.00974297/step, 4.64144 hours remaining, 3952.265625 MB of memory 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 1919.5813 10617.4790 6878.9928 90.2034 -81557.2029 702.6758 0.0000 0.0000 24444.4114 -36903.8592 310.6428 -61348.2706 -36724.5596 310.9428 -262.2344 -244.8938 350567.3094 11.2442 11.8322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48285000 PRESSURE: 48285500 162.141 415.468 -129.961 415.468 227.682 182.736 -129.961 182.736 735.853 GPRESSURE: 48285500 308.14 247.006 -11.9485 400.894 246.457 94.0547 58.013 190.525 640.574 PRESSAVG: 48285500 -28.4177 45.7479 -24.953 45.7479 14.1924 -14.1291 -24.953 -14.1291 -27.5062 GPRESSAVG: 48285500 -29.626 45.2645 -24.2586 44.894 14.9361 -14.6883 -23.9534 -13.1125 -28.0149 TIMING: 48285500 CPU: 93034.8, 0.00976753/step Wall: 93034.8, 0.00976753/step, 4.65179 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48285500 1936.8017 10489.4294 6882.0389 88.8219 -81345.2201 566.4098 0.0000 0.0000 24606.7699 -36774.9486 312.7060 -61381.7185 -36595.0889 312.1687 375.2256 398.3904 348017.3500 -13.9105 -14.2349 LDB: ============= START OF LOAD BALANCING ============== 93039 LDB: ============== END OF LOAD BALANCING =============== 93039 LDB: =============== DONE WITH MIGRATION ================ 93039 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93039.4 LDB: Largest compute 2504 load 0.043634 is 13.2% of average load 0.329723 LDB: Average compute 0.012454 is 3.8% of average load 0.329723 LDB: TIME 93039.4 LOAD: AVG 0.329723 MAX 0.363209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93039.4 LOAD: AVG 0.329723 MAX 0.363209 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93039.4 LOAD: AVG 0.329723 MAX 0.349209 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93039.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93039.4 PRESSURE: 48286000 -294.26 -128.333 96.6905 -128.333 -21.8778 257.15 96.6905 257.15 165.662 GPRESSURE: 48286000 -55.8761 131.399 190.173 -123.484 -33.2255 257.373 73.109 218.005 23.2558 PRESSAVG: 48286000 72.7666 10.8945 31.2729 10.8945 -43.3872 -40.6107 31.2729 -40.6107 13.2427 GPRESSAVG: 48286000 72.309 10.3954 29.1902 9.92477 -42.6114 -40.2644 29.3592 -39.8823 13.6835 TIMING: 48286000 CPU: 93039.7, 0.00979711/step Wall: 93039.7, 0.00979711/step, 4.66451 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48286000 1862.7445 10502.9768 6874.6221 85.6302 -81098.7957 313.1213 0.0000 0.0000 24476.7660 -36982.9347 311.0539 -61459.7007 -36814.8778 311.4418 -50.1586 -21.9486 348824.5183 14.2074 14.4604 PRESSURE: 48286500 164.448 246.04 -226.646 246.04 266.089 15.532 -226.646 15.532 -172.751 GPRESSURE: 48286500 377.565 396.71 -115.384 234.293 252.391 -24.0497 -286.347 83.7782 -302.996 PRESSAVG: 48286500 -1.56971 52.9066 7.56032 52.9066 -22.7783 8.32914 7.56032 8.32914 0.478637 GPRESSAVG: 48286500 -0.773265 51.9588 8.36419 53.1737 -23.7182 7.88778 6.33576 6.69878 2.4688 TIMING: 48286500 CPU: 93044.6, 0.00974588/step Wall: 93044.6, 0.00974588/step, 4.63877 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48286500 1893.7365 10453.2834 6890.0056 100.9481 -81175.6660 397.4814 0.0000 0.0000 24401.2686 -37038.9424 310.0945 -61440.2110 -36853.7075 311.4348 85.9287 108.9866 349542.8731 -7.9565 -7.3409 PRESSURE: 48287000 525.841 287.29 -198.864 287.29 -271.792 1.28873 -198.864 1.28873 -30.3619 GPRESSURE: 48287000 501.982 394.541 -166.879 162.523 -240.216 62.0591 -110.452 110.655 17.0014 PRESSAVG: 48287000 17.9161 5.972 -18.5681 5.972 -32.3527 49.6604 -18.5681 49.6604 -5.65757 GPRESSAVG: 48287000 17.4708 7.37133 -18.5995 5.91908 -33.4507 50.9207 -17.3892 51.1077 -5.6623 TIMING: 48287000 CPU: 93049.5, 0.00973299/step Wall: 93049.5, 0.00973299/step, 4.63128 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48287000 1913.0345 10459.3126 6894.5372 81.2106 -81445.6454 549.0187 0.0000 0.0000 24362.5213 -37186.0105 309.6021 -61548.5318 -37016.2170 309.7429 74.5626 92.9224 349038.5155 -6.6981 -7.2141 LDB: ============= START OF LOAD BALANCING ============== 93054.6 LDB: ============== END OF LOAD BALANCING =============== 93054.6 LDB: =============== DONE WITH MIGRATION ================ 93054.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93055 LDB: Largest compute 2527 load 0.042860 is 12.9% of average load 0.331711 LDB: Average compute 0.012526 is 3.8% of average load 0.331711 LDB: TIME 93055 LOAD: AVG 0.331711 MAX 0.357795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93055 LOAD: AVG 0.331711 MAX 0.357795 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93055 LOAD: AVG 0.331711 MAX 0.350528 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93055 LDB: =============== DONE WITH MIGRATION ================ 93055 Info: useSync: 1 useProxySync: 0 PRESSURE: 48287500 -62.1266 196.643 230.597 196.643 69.1969 38.8643 230.597 38.8643 99.9096 GPRESSURE: 48287500 -2.82639 253.969 220.695 62.3824 63.2479 183.965 257.478 183.052 98.4817 PRESSAVG: 48287500 42.0722 32.9822 -14.5577 32.9822 3.0705 46.8741 -14.5577 46.8741 -43.6891 GPRESSAVG: 48287500 41.4934 31.2637 -13.4713 33.0528 3.36562 45.1063 -15.4385 48.0185 -43.5738 TIMING: 48287500 CPU: 93054.4, 0.0097805/step Wall: 93054.4, 0.0097805/step, 4.65253 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48287500 1935.0187 10461.2214 6886.9149 95.4057 -81528.1839 587.9150 0.0000 0.0000 24327.6929 -37234.0154 309.1595 -61561.7083 -37056.5338 309.5000 35.6600 52.9677 350191.7037 0.4846 0.4284 PRESSURE: 48288000 -482.281 -148.526 -318.516 -148.526 26.571 109.733 -318.516 109.733 175.906 GPRESSURE: 48288000 -362.045 -71.5963 -101.77 -157.961 31.5848 31.344 -329.905 119.234 134.316 PRESSAVG: 48288000 61.5028 -2.56782 11.0944 -2.56782 -32.1693 36.8556 11.0944 36.8556 -25.7361 GPRESSAVG: 48288000 61.2421 -2.24414 12.6768 0.159724 -32.6976 37.4431 11.5315 34.9047 -25.5156 TIMING: 48288000 CPU: 93059.3, 0.00979443/step Wall: 93059.3, 0.00979442/step, 4.65779 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48288000 1895.6452 10433.7065 6908.0172 75.1892 -81277.1310 580.0258 0.0000 0.0000 24271.5900 -37112.9571 308.4465 -61384.5471 -36935.5112 310.0641 -93.2681 -65.3812 350906.0104 1.1991 1.0097 PRESSURE: 48288500 99.9072 -31.468 95.0506 -31.468 -20.809 -270.857 95.0506 -270.857 -382.081 GPRESSURE: 48288500 12.1546 -195.955 3.48993 117.577 -41.3689 -347.911 79.4093 -439.542 -219.49 PRESSAVG: 48288500 59.475 76.0581 -45.3214 76.0581 -33.4916 -46.287 -45.3214 -46.287 24.4286 GPRESSAVG: 48288500 59.8772 76.092 -47.3736 77.4998 -34.1845 -45.8837 -44.7583 -46.7875 24.4931 TIMING: 48288500 CPU: 93064.2, 0.00978974/step Wall: 93064.2, 0.00978974/step, 4.65421 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48288500 1863.1028 10494.3172 6914.5194 97.7313 -81440.4266 547.2516 0.0000 0.0000 24502.5737 -37020.9307 311.3819 -61523.5044 -36852.7503 309.5953 -100.9942 -82.9015 350832.3189 16.8040 16.7286 LDB: ============= START OF LOAD BALANCING ============== 93070.2 LDB: ============== END OF LOAD BALANCING =============== 93070.2 LDB: =============== DONE WITH MIGRATION ================ 93070.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93070.6 LDB: Largest compute 2527 load 0.046906 is 14.1% of average load 0.331696 LDB: Average compute 0.012484 is 3.8% of average load 0.331696 LDB: TIME 93070.6 LOAD: AVG 0.331696 MAX 0.359197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93070.6 LOAD: AVG 0.331696 MAX 0.359197 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93070.6 LOAD: AVG 0.331696 MAX 0.351293 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93070.6 LDB: =============== DONE WITH MIGRATION ================ 93070.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48289000 179.82 -47.2522 20.9135 -47.2522 -525.88 8.83158 20.9135 8.83158 -212.426 GPRESSURE: 48289000 -70.8792 -119.848 57.1076 -161.087 -292.459 -83.068 58.0063 7.65999 -83.55 PRESSAVG: 48289000 -31.349 1.36249 2.37272 1.36249 -2.8569 -0.0219269 2.37272 -0.0219269 -4.27412 GPRESSAVG: 48289000 -31.3642 1.36381 1.34982 -0.289857 -0.567319 -0.98686 4.22693 0.423122 -6.08927 TIMING: 48289000 CPU: 93069, 0.00972179/step Wall: 93069, 0.00972179/step, 4.62055 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48289000 1906.6852 10564.7280 6864.0996 85.7550 -81434.9440 509.5433 0.0000 0.0000 24368.4531 -37135.6798 309.6775 -61504.1329 -36953.0546 309.7321 -186.1621 -148.9627 349569.9806 -12.8267 -12.6736 PRESSURE: 48289500 -531.308 -259.569 252.844 -259.569 -31.2115 38.4172 252.844 38.4172 -247.823 GPRESSURE: 48289500 -411.566 -182.776 269.841 -206.086 -57.1529 20.5506 294.877 -34.7032 -278.006 PRESSAVG: 48289500 20.4733 16.0483 -10.8068 16.0483 -60.1549 -21.2508 -10.8068 -21.2508 -9.69862 GPRESSAVG: 48289500 22.2206 14.9096 -9.19807 15.0911 -62.8888 -22.5749 -9.78705 -20.1953 -9.78112 TIMING: 48289500 CPU: 93073.9, 0.00971239/step Wall: 93073.9, 0.00971239/step, 4.61473 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48289500 1928.3095 10452.9196 6897.5680 84.6389 -81746.9160 743.8916 0.0000 0.0000 24524.0524 -37115.5360 311.6548 -61639.5884 -36950.0382 309.2655 -270.1142 -248.9081 348970.3157 -16.4601 -16.8164 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 337.39 -235.271 215.688 -235.271 -342.728 365.842 215.688 365.842 -314.033 GPRESSURE: 48290000 277.11 -136.343 222.678 -18.356 -226.13 299.157 307.357 324.695 -263.884 PRESSAVG: 48290000 24.7018 -62.5165 20.1446 -62.5165 -8.7328 -28.3522 20.1446 -28.3522 26.7831 GPRESSAVG: 48290000 25.1628 -62.6216 17.7427 -62.0892 -9.21413 -28.4619 22.2957 -29.4207 27.5756 TIMING: 48290000 CPU: 93078.8, 0.00986393/step Wall: 93078.8, 0.00986393/step, 4.68537 hours remaining, 3952.265625 MB of memory 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 1976.8991 10550.9143 6965.9438 95.1225 -81516.3159 574.1637 0.0000 0.0000 24461.1432 -36892.1293 310.8554 -61353.2725 -36721.4732 311.5241 -106.4571 -70.9678 347327.9663 14.2507 14.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48290000 PRESSURE: 48290500 -230.311 -61.1744 -195.753 -61.1744 -393.425 -120.088 -195.753 -120.088 29.1944 GPRESSURE: 48290500 -183.047 -164.655 -231.597 -17.5124 -437.909 -152.142 -115.568 -87.8999 70.4201 PRESSAVG: 48290500 60.7749 12.141 6.61827 12.141 7.52439 -5.08478 6.61827 -5.08478 57.4071 GPRESSAVG: 48290500 60.4349 12.8985 7.83046 12.1256 6.95463 -5.43295 4.75707 -3.39192 57.9898 TIMING: 48290500 CPU: 93083.7, 0.00979524/step Wall: 93083.7, 0.00979524/step, 4.65138 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48290500 1900.8026 10502.3256 6919.3293 92.9515 -81460.5071 518.5436 0.0000 0.0000 24269.5763 -37256.9782 308.4209 -61526.5546 -37078.2086 310.9931 -198.1805 -183.5120 348708.1706 41.9021 41.7931 LDB: ============= START OF LOAD BALANCING ============== 93085.9 LDB: ============== END OF LOAD BALANCING =============== 93085.9 LDB: =============== DONE WITH MIGRATION ================ 93085.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93086.3 LDB: Largest compute 2527 load 0.041706 is 12.5% of average load 0.332737 LDB: Average compute 0.012557 is 3.8% of average load 0.332737 LDB: TIME 93086.3 LOAD: AVG 0.332737 MAX 0.359531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93086.3 LOAD: AVG 0.332737 MAX 0.359531 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93086.3 LOAD: AVG 0.332737 MAX 0.352345 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93086.3 LDB: =============== DONE WITH MIGRATION ================ 93086.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48291000 34.6201 -102.732 190.601 -102.732 24.4742 7.22448 190.601 7.22448 84.4284 GPRESSURE: 48291000 62.3595 -186.211 279.785 39.8301 31.5564 128.95 381.497 -144.301 162.925 PRESSAVG: 48291000 -19.0504 -4.87046 -49.3694 -4.87046 69.3396 -76.4985 -49.3694 -76.4985 -7.02325 GPRESSAVG: 48291000 -19.1859 -5.27266 -49.6969 -3.67365 71.0928 -76.269 -48.0278 -76.585 -8.79254 TIMING: 48291000 CPU: 93088.7, 0.00989722/step Wall: 93088.7, 0.00989722/step, 4.69843 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48291000 1924.7654 10354.0703 6892.1951 93.7407 -81619.3177 479.6066 0.0000 0.0000 24447.0741 -37427.8655 310.6766 -61874.9396 -37241.9787 309.6829 47.8409 85.6137 348724.9291 14.4220 14.3715 PRESSURE: 48291500 -51.7306 -34.2682 -298.323 -34.2682 37.7431 74.3616 -298.323 74.3616 -36.8019 GPRESSURE: 48291500 -35.0483 -94.9716 -224.207 95.9264 89.395 -39.2573 -365.952 -10.0399 -17.638 PRESSAVG: 48291500 -34.9901 -12.7987 10.4211 -12.7987 9.69216 9.07927 10.4211 9.07927 -4.98476 GPRESSAVG: 48291500 -37.0046 -10.8089 10.085 -13.1296 9.43444 8.10211 10.5165 8.08376 -3.80781 TIMING: 48291500 CPU: 93093.6, 0.00987236/step Wall: 93093.6, 0.00987236/step, 4.68526 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48291500 1892.2716 10450.0330 6916.3694 89.1445 -81391.1352 380.4416 0.0000 0.0000 24415.1040 -37247.7711 310.2703 -61662.8751 -37067.0609 309.0579 -16.9298 12.2362 348304.0443 -10.0942 -10.4593 PRESSURE: 48292000 -143.266 -46.3131 43.2326 -46.3131 -453.496 124.159 43.2326 124.159 -410.862 GPRESSURE: 48292000 1.63626 -85.5341 42.0621 -108.376 -431.628 34.9826 134.677 128.472 -457.835 PRESSAVG: 48292000 -0.916323 -9.39309 -3.87264 -9.39309 -32.7166 -60.6073 -3.87264 -60.6073 26.5969 GPRESSAVG: 48292000 -0.550814 -12.5423 -4.18099 -9.38197 -32.1658 -59.1579 -4.43563 -58.7975 24.707 TIMING: 48292000 CPU: 93098.5, 0.0098199/step Wall: 93098.5, 0.0098199/step, 4.659 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48292000 1889.4581 10470.9809 6895.0639 97.5361 -81530.6110 397.2120 0.0000 0.0000 24413.4147 -37366.9452 310.2489 -61780.3599 -37189.0240 309.7427 -335.8747 -295.9422 348574.0270 -2.3454 -2.6699 LDB: ============= START OF LOAD BALANCING ============== 93101.7 LDB: ============== END OF LOAD BALANCING =============== 93101.7 LDB: =============== DONE WITH MIGRATION ================ 93101.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93102.1 LDB: Largest compute 100 load 0.043823 is 13.2% of average load 0.332979 LDB: Average compute 0.012546 is 3.8% of average load 0.332979 LDB: TIME 93102.1 LOAD: AVG 0.332979 MAX 0.362349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93102.1 LOAD: AVG 0.332979 MAX 0.362349 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93102.1 LOAD: AVG 0.332979 MAX 0.352741 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93102.1 LDB: =============== DONE WITH MIGRATION ================ 93102.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48292500 183.927 217.111 11.0407 217.111 53.4841 141.745 11.0407 141.745 -43.0374 GPRESSURE: 48292500 65.1769 269.97 92.9438 182.031 64.1429 181.226 -125.346 138.296 114.016 PRESSAVG: 48292500 22.6394 23.5003 -17.5343 23.5003 -1.78518 -32.7044 -17.5343 -32.7044 13.1477 GPRESSAVG: 48292500 22.3243 24.1908 -16.3338 23.546 -1.74845 -30.9947 -17.7903 -33.3919 13.0148 TIMING: 48292500 CPU: 93103.4, 0.00984666/step Wall: 93103.4, 0.00984666/step, 4.67032 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48292500 1900.6239 10363.6765 6913.8816 88.8072 -81672.7392 530.6707 0.0000 0.0000 24107.3101 -37767.7691 306.3588 -61875.0792 -37591.1875 307.9690 64.7911 81.1121 348491.6655 11.3340 11.1969 PRESSURE: 48293000 378.046 -278.704 460.398 -278.704 223.147 -461.052 460.398 -461.052 252.873 GPRESSURE: 48293000 322.633 -292.231 333.681 -266.874 285.852 -650.732 273.084 -328.816 351.76 PRESSAVG: 48293000 17.1128 0.778721 20.3222 0.778721 -28.097 39.5401 20.3222 39.5401 23.4707 GPRESSAVG: 48293000 17.0334 1.36856 20.1838 3.29241 -28.4625 37.5522 20.5946 38.7241 24.373 TIMING: 48293000 CPU: 93108.3, 0.00979371/step Wall: 93108.3, 0.00979371/step, 4.64385 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48293000 1891.2386 10485.9641 6885.8586 81.6163 -81713.0332 782.3825 0.0000 0.0000 24236.7912 -37349.1819 308.0043 -61585.9731 -37171.2210 307.9086 284.6884 320.0813 349291.2736 4.1622 4.3146 PRESSURE: 48293500 -207.319 196.569 -283.385 196.569 -151.226 207.192 -283.385 207.192 -110.843 GPRESSURE: 48293500 -210.235 80.5933 -202.214 255.737 -113.778 216.492 -281.374 274.603 -51.7583 PRESSAVG: 48293500 45.1126 -47.3265 -47.3887 -47.3265 -24.0901 -19.8622 -47.3887 -19.8622 2.17589 GPRESSAVG: 48293500 45.6764 -48.1637 -46.6273 -48.0992 -24.5053 -18.9124 -46.3674 -18.0737 1.78265 TIMING: 48293500 CPU: 93113.2, 0.00983103/step Wall: 93113.2, 0.00983103/step, 4.66018 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48293500 1874.4341 10428.0005 6899.6708 84.3884 -81632.2474 656.7759 0.0000 0.0000 24439.1595 -37249.8182 310.5760 -61688.9777 -37065.8683 308.6388 -156.4626 -125.2571 350468.0650 7.7328 7.6512 LDB: ============= START OF LOAD BALANCING ============== 93117.4 LDB: ============== END OF LOAD BALANCING =============== 93117.4 LDB: =============== DONE WITH MIGRATION ================ 93117.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93117.8 LDB: Largest compute 107 load 0.041355 is 12.5% of average load 0.330721 LDB: Average compute 0.012490 is 3.8% of average load 0.330721 LDB: TIME 93117.8 LOAD: AVG 0.330721 MAX 0.356797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93117.8 LOAD: AVG 0.330721 MAX 0.356797 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93117.8 LOAD: AVG 0.330721 MAX 0.350182 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93117.8 LDB: =============== DONE WITH MIGRATION ================ 93117.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48294000 35.9761 -256.9 -28.3907 -256.9 0.694612 -40.1076 -28.3907 -40.1076 54.7756 GPRESSURE: 48294000 -2.66381 -276.03 7.58613 -323.23 8.07366 -168.65 70.9545 -131.646 157.758 PRESSAVG: 48294000 -3.63254 -55.5213 -34.483 -55.5213 -52.6984 -24.4111 -34.483 -24.4111 7.11986 GPRESSAVG: 48294000 -3.87268 -57.6359 -35.7491 -54.2994 -51.1097 -25.9263 -36.6509 -23.2854 5.14177 TIMING: 48294000 CPU: 93118.1, 0.00980543/step Wall: 93118.1, 0.00980543/step, 4.64669 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48294000 1921.3999 10338.2758 6891.5331 92.9126 -81617.1361 594.6827 0.0000 0.0000 24408.4869 -37369.8450 310.1862 -61778.3319 -37187.7216 310.2279 30.4821 54.3893 349530.8481 -16.4037 -16.6135 PRESSURE: 48294500 349.986 20.1114 1.34975 20.1114 -92.1626 295.547 1.34975 295.547 498.262 GPRESSURE: 48294500 335.3 36.5282 49.1693 -41.3761 45.2296 267.271 -86.269 164.587 476.452 PRESSAVG: 48294500 67.9482 17.9202 -17.8499 17.9202 -72.6522 -31.8614 -17.8499 -31.8614 -28.9153 GPRESSAVG: 48294500 66.9858 20.4813 -18.911 14.6869 -71.3242 -31.0856 -17.7808 -33.2823 -28.2169 TIMING: 48294500 CPU: 93123, 0.00970362/step Wall: 93123, 0.00970362/step, 4.59709 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48294500 1879.6244 10504.0843 6957.8911 93.8333 -82016.7911 802.1863 0.0000 0.0000 24408.5217 -37370.6499 310.1867 -61779.1716 -37199.6133 309.5005 252.0285 285.6604 348264.0060 -11.2064 -10.8518 WRITING COORDINATES TO DCD FILE AT STEP 48295000 WRITING COORDINATES TO RESTART FILE AT STEP 48295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48295000 631.478 -560.089 -307.447 -560.089 356.121 -57.1125 -307.447 -57.1125 -126.796 GPRESSURE: 48295000 656.612 -413.165 -370.63 -592.144 433.461 -76.983 -227.341 -44.639 -132.194 PRESSAVG: 48295000 76.0166 14.453 -74.6947 14.453 -83.8626 -11.4182 -74.6947 -11.4182 -4.11851 GPRESSAVG: 48295000 74.8704 15.2925 -74.3996 14.349 -83.5947 -11.4938 -73.1628 -11.3366 -3.41355 TIMING: 48295000 CPU: 93127.9, 0.00980925/step Wall: 93127.9, 0.00980925/step, 4.64577 hours remaining, 3952.265625 MB of memory 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 1886.1437 10441.9232 6967.5775 94.5212 -81514.2857 692.1410 0.0000 0.0000 24315.6132 -37116.3661 309.0060 -61431.9792 -36951.5439 309.5328 286.9342 319.2929 348258.5358 -3.9882 -4.0460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48295000 LDB: ============= START OF LOAD BALANCING ============== 93133 LDB: ============== END OF LOAD BALANCING =============== 93133 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93133 LDB: ============= START OF LOAD BALANCING ============== 93133.4 LDB: Largest compute 132 load 0.043600 is 13.1% of average load 0.332480 LDB: Average compute 0.012536 is 3.8% of average load 0.332480 LDB: TIME 93133.4 LOAD: AVG 0.33248 MAX 0.357314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93133.4 LOAD: AVG 0.33248 MAX 0.357314 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93133.4 LOAD: AVG 0.33248 MAX 0.352077 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93133.4 LDB: =============== DONE WITH MIGRATION ================ 93133.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48295500 -146.284 166.99 -134.997 166.99 99.3747 260.323 -134.997 260.323 -46.2473 GPRESSURE: 48295500 -87.8217 232.663 -91.6428 274.925 138.306 205.09 -261.703 313.707 -88.6276 PRESSAVG: 48295500 73.8742 -24.2934 -39.4351 -24.2934 4.81299 -4.69712 -39.4351 -4.69712 -20.2152 GPRESSAVG: 48295500 74.3305 -24.3257 -37.4931 -25.6793 2.71623 -4.70092 -40.0425 -4.33265 -20.5199 TIMING: 48295500 CPU: 93132.8, 0.00978853/step Wall: 93132.8, 0.00978853/step, 4.6346 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48295500 1928.2889 10533.4398 6941.6935 94.6841 -81727.8071 616.2676 0.0000 0.0000 24396.2106 -37217.2224 310.0302 -61613.4330 -37048.4525 311.2532 -31.0522 -12.7144 348238.5354 19.4907 18.8423 PRESSURE: 48296000 67.6921 -19.2486 -60.1399 -19.2486 109.903 128.807 -60.1399 128.807 76.2797 GPRESSURE: 48296000 135.979 -77.0489 -51.9572 -55.6271 75.929 236.732 16.708 -155.649 72.5125 PRESSAVG: 48296000 -7.68767 -40.8281 31.9314 -40.8281 15.2465 -29.3732 31.9314 -29.3732 -21.1533 GPRESSAVG: 48296000 -11.2131 -40.6354 32.2025 -41.4256 15.7599 -29.7535 34.1144 -27.9511 -22.0397 TIMING: 48296000 CPU: 93137.6, 0.00968852/step Wall: 93137.6, 0.00968852/step, 4.5859 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48296000 1906.6598 10567.1552 6922.1720 92.2637 -81839.6280 726.2623 0.0000 0.0000 24539.1487 -37085.9663 311.8467 -61625.1150 -36928.2661 311.0466 84.6248 94.8067 348528.6609 -4.5315 -5.8310 PRESSURE: 48296500 -38.4139 222.455 191.728 222.455 52.545 -102.448 191.728 -102.448 -448.726 GPRESSURE: 48296500 25.7956 328.614 285.868 216.936 99.5198 -114.964 6.71607 -194.271 -433.851 PRESSAVG: 48296500 20.7671 -38.1104 28.6521 -38.1104 2.88574 -23.4447 28.6521 -23.4447 -28.3939 GPRESSAVG: 48296500 21.0022 -38.579 28.121 -35.5989 2.8757 -21.1616 28.1634 -25.6006 -27.9669 TIMING: 48296500 CPU: 93142.5, 0.00973286/step Wall: 93142.5, 0.00973285/step, 4.60553 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48296500 1924.7330 10581.3687 6864.3488 93.5687 -81513.4467 554.2819 0.0000 0.0000 24364.6207 -37130.5249 309.6288 -61495.1457 -36952.9289 310.7093 -144.8650 -102.8452 348735.1935 -1.5804 -1.3630 LDB: ============= START OF LOAD BALANCING ============== 93148.6 LDB: ============== END OF LOAD BALANCING =============== 93148.6 LDB: =============== DONE WITH MIGRATION ================ 93148.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93149 LDB: Largest compute 2503 load 0.043924 is 13.3% of average load 0.331249 LDB: Average compute 0.012494 is 3.8% of average load 0.331249 LDB: TIME 93149 LOAD: AVG 0.331249 MAX 0.351259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93149 LOAD: AVG 0.331249 MAX 0.351259 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93149 LOAD: AVG 0.331249 MAX 0.350646 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93149 LDB: =============== DONE WITH MIGRATION ================ 93149 Info: useSync: 1 useProxySync: 0 PRESSURE: 48297000 337.903 43.2427 -107.312 43.2427 79.5971 -144.977 -107.312 -144.977 251.407 GPRESSURE: 48297000 349.981 -81.8172 -56.6106 -37.9535 85.2455 -113.861 -56.4731 -304.238 227.733 PRESSAVG: 48297000 1.38016 8.45546 -35.4272 8.45546 -4.85487 -47.1859 -35.4272 -47.1859 0.0682379 GPRESSAVG: 48297000 2.8747 8.42586 -35.9059 6.00876 -6.48334 -48.6075 -35.6036 -45.6884 0.136616 TIMING: 48297000 CPU: 93147.4, 0.00980462/step Wall: 93147.4, 0.00980463/step, 4.63813 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48297000 1855.3883 10465.5198 6887.0201 98.3867 -81399.7582 408.5036 0.0000 0.0000 24295.0388 -37389.9010 308.7445 -61684.9398 -37212.1287 309.7069 222.9693 220.9866 349304.3034 -1.1355 -1.1573 PRESSURE: 48297500 -226.849 -122.467 241.953 -122.467 135.343 -55.6206 241.953 -55.6206 -296.643 GPRESSURE: 48297500 -183.957 -72.2207 120.63 -231.353 136.163 -117.899 182.501 -163.495 -293.706 PRESSAVG: 48297500 42.6982 -38.3241 -11.0722 -38.3241 -70.5289 -45.3944 -11.0722 -45.3944 -6.48276 GPRESSAVG: 48297500 41.8463 -37.1235 -12.3538 -40.2326 -72.0747 -45.7397 -10.9487 -46.0803 -6.77287 TIMING: 48297500 CPU: 93152.3, 0.00972455/step Wall: 93152.3, 0.00972455/step, 4.5989 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48297500 1851.8288 10506.5019 6889.7536 87.4570 -81481.4180 328.0409 0.0000 0.0000 24293.5740 -37524.2617 308.7259 -61817.8357 -37346.5665 308.7769 -129.3830 -113.8333 348274.4871 -11.4378 -12.3337 PRESSURE: 48298000 102.388 -82.5355 2.29529 -82.5355 80.0363 -211.987 2.29529 -211.987 -187.176 GPRESSURE: 48298000 5.61827 -174.373 48.0905 -56.3662 50.8413 21.3569 115.989 -199.553 -95.6217 PRESSAVG: 48298000 65.5363 -5.59838 81.5383 -5.59838 -32.5193 1.67211 81.5383 1.67211 17.9455 GPRESSAVG: 48298000 66.5927 -6.7246 81.9994 -4.81359 -31.5029 0.125162 83.3132 0.514607 17.8102 TIMING: 48298000 CPU: 93157.1, 0.009698/step Wall: 93157.1, 0.00969799/step, 4.585 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48298000 1929.3292 10476.0111 6905.3555 94.1629 -81951.2796 746.1410 0.0000 0.0000 24342.0027 -37458.2773 309.3413 -61800.2800 -37271.9402 309.4321 -1.5840 -13.0540 350092.6985 16.9875 17.6333 PRESSURE: 48298500 -437.77 -38.2361 158.333 -38.2361 -379.494 61.2369 158.333 61.2369 -146.128 GPRESSURE: 48298500 -436.254 150.276 88.5202 17.3236 -414.951 108.351 273.224 61.4885 -100.019 PRESSAVG: 48298500 63.0239 -12.0944 -35.6078 -12.0944 -15.1169 5.75786 -35.6078 5.75786 12.8705 GPRESSAVG: 48298500 63.9116 -12.862 -36.8856 -11.7127 -14.3984 6.91623 -36.2004 5.53533 13.5439 TIMING: 48298500 CPU: 93162, 0.00968791/step Wall: 93162, 0.00968791/step, 4.57888 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48298500 1901.7883 10364.1165 6831.2855 99.5730 -81905.4498 758.0560 0.0000 0.0000 24464.1796 -37486.4508 310.8940 -61950.6304 -37306.0231 309.1196 -321.1306 -317.0747 349371.1181 20.2591 21.0190 LDB: ============= START OF LOAD BALANCING ============== 93164.2 LDB: ============== END OF LOAD BALANCING =============== 93164.2 LDB: =============== DONE WITH MIGRATION ================ 93164.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93164.5 LDB: Largest compute 107 load 0.042042 is 12.7% of average load 0.330631 LDB: Average compute 0.012492 is 3.8% of average load 0.330631 LDB: TIME 93164.5 LOAD: AVG 0.330631 MAX 0.358576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93164.6 LOAD: AVG 0.330631 MAX 0.358576 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93164.6 LOAD: AVG 0.330631 MAX 0.350231 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93164.6 LDB: =============== DONE WITH MIGRATION ================ 93164.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48299000 95.0172 223.875 -65.5353 223.875 -78.149 -78.6919 -65.5353 -78.6919 282.736 GPRESSURE: 48299000 206.139 148.1 65.6295 63.6376 -123.238 -93.1644 5.00456 -27.3944 277.203 PRESSAVG: 48299000 5.97626 -2.82323 -49.2496 -2.82323 -82.7565 20.0847 -49.2496 20.0847 9.29564 GPRESSAVG: 48299000 6.9385 -3.26726 -49.2794 -2.81487 -82.1129 18.2988 -49.0626 19.637 8.64865 TIMING: 48299000 CPU: 93166.8, 0.00967328/step Wall: 93166.8, 0.00967328/step, 4.57063 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48299000 1910.4998 10510.7836 6880.3120 87.7303 -81333.8848 468.9347 0.0000 0.0000 24175.9858 -37299.6387 307.2316 -61475.6244 -37127.9710 309.4469 99.8680 120.0346 348835.9310 -22.4949 -22.1753 PRESSURE: 48299500 9.96027 -53.1621 16.7725 -53.1621 -72.5485 16.3187 16.7725 16.3187 -20.1092 GPRESSURE: 48299500 127.55 -204.557 80.9787 -51.102 -186.741 -80.5107 -68.5312 66.1847 2.95637 PRESSAVG: 48299500 -17.2813 -55.5902 4.78996 -55.5902 67.9621 -16.383 4.78996 -16.383 30.4951 GPRESSAVG: 48299500 -16.2399 -56.2123 3.82572 -57.3001 68.5937 -16.5223 5.41642 -17.2218 30.7011 TIMING: 48299500 CPU: 93171.7, 0.00970056/step Wall: 93171.7, 0.00970056/step, 4.58217 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48299500 1909.8672 10299.1319 6892.7993 89.0940 -81344.9435 561.8829 0.0000 0.0000 24196.5889 -37395.5794 307.4934 -61592.1682 -37214.0126 308.8620 -27.5658 -18.7448 349982.2116 27.0586 27.6849 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 -290.111 460.315 -295.666 460.315 -461.27 5.21399 -295.666 5.21399 134.063 GPRESSURE: 48300000 -214.904 372.378 -216.948 349.254 -445.082 -9.4715 -197.289 0.0445729 167.701 PRESSAVG: 48300000 -46.882 46.8797 18.515 46.8797 50.2909 -0.0258342 18.515 -0.0258341 0.471585 GPRESSAVG: 48300000 -46.8315 47.9676 19.4178 45.4036 48.4299 1.69156 17.6442 -2.40314 1.44018 TIMING: 48300000 CPU: 93176.5, 0.00977071/step Wall: 93176.5, 0.00977071/step, 4.61394 hours remaining, 3952.265625 MB of memory 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 1890.5720 10358.5661 6912.4083 85.0413 -81383.9214 533.1749 0.0000 0.0000 24415.1686 -37188.9900 310.2711 -61604.1587 -37008.9645 309.3841 -205.7725 -164.0948 349648.5017 1.2935 1.0128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48300000 LDB: ============= START OF LOAD BALANCING ============== 93179.7 LDB: ============== END OF LOAD BALANCING =============== 93179.7 LDB: =============== DONE WITH MIGRATION ================ 93179.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93180.1 LDB: Largest compute 2527 load 0.046196 is 13.9% of average load 0.331396 LDB: Average compute 0.012490 is 3.8% of average load 0.331396 LDB: TIME 93180.1 LOAD: AVG 0.331396 MAX 0.361485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93180.1 LOAD: AVG 0.331396 MAX 0.361485 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93180.1 LOAD: AVG 0.331396 MAX 0.35022 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93180.1 LDB: =============== DONE WITH MIGRATION ================ 93180.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48300500 -186.39 -64.8082 165.539 -64.8082 415.859 -69.1743 165.539 -69.1743 319.571 GPRESSURE: 48300500 -100.554 -97.0176 313.854 88.8792 336.769 -212.928 230.917 -193.949 422.619 PRESSAVG: 48300500 25.7002 -10.5227 56.8181 -10.5227 -12.7467 -31.5744 56.8181 -31.5744 8.80928 GPRESSAVG: 48300500 24.7461 -12.8736 57.3218 -9.83879 -12.8972 -30.8299 57.7787 -31.4709 10.3579 TIMING: 48300500 CPU: 93181.4, 0.00979617/step Wall: 93181.4, 0.00979617/step, 4.62461 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48300500 1878.5591 10358.4851 6914.3163 90.6683 -81223.0561 353.2782 0.0000 0.0000 24490.9856 -37136.7635 311.2346 -61627.7491 -36956.0769 310.2298 183.0131 219.6113 348647.1318 7.2543 7.4023 PRESSURE: 48301000 -255.987 52.1047 449.651 52.1047 -238.963 -250.822 449.651 -250.822 -258.895 GPRESSURE: 48301000 -232.595 18.3213 430.285 19.7085 -252.519 -259.126 440.94 -253.841 -214.654 PRESSAVG: 48301000 -9.55322 -33.8599 40.5659 -33.8599 13.4156 -14.7757 40.5659 -14.7757 -13.4356 GPRESSAVG: 48301000 -8.74723 -34.3979 40.17 -33.0328 13.2324 -14.5631 40.0903 -15.2417 -14.8153 TIMING: 48301000 CPU: 93186.3, 0.00972459/step Wall: 93186.3, 0.00972459/step, 4.58947 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48301000 1894.5370 10611.8061 6891.6736 86.3327 -81302.8300 597.8630 0.0000 0.0000 24263.2926 -36957.3249 308.3411 -61220.6175 -36795.5216 310.0830 -251.2819 -233.2559 349784.4394 -3.1911 -3.4434 PRESSURE: 48301500 230.233 -279.069 58.4328 -279.069 532.049 -282.49 58.4328 -282.49 -108.148 GPRESSURE: 48301500 293.998 -363.598 124.672 -184.609 435.291 -116.817 129.575 -336.421 -22.6488 PRESSAVG: 48301500 10.3719 0.603232 -10.6144 0.603232 -4.48945 -52.8878 -10.6144 -52.8878 -30.3822 GPRESSAVG: 48301500 10.0363 2.43603 -11.2397 -0.757556 -4.5236 -52.6203 -10.8518 -51.5505 -28.4565 TIMING: 48301500 CPU: 93191.2, 0.00971363/step Wall: 93191.2, 0.00971363/step, 4.58294 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48301500 1893.1836 10490.7518 6963.2838 97.0830 -81444.4131 752.0615 0.0000 0.0000 24242.5110 -37005.5385 308.0770 -61248.0495 -36834.3235 310.5495 218.0442 235.5469 350264.6584 -8.1666 -7.6479 LDB: ============= START OF LOAD BALANCING ============== 93195.3 LDB: ============== END OF LOAD BALANCING =============== 93195.3 LDB: =============== DONE WITH MIGRATION ================ 93195.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93195.7 LDB: Largest compute 100 load 0.045603 is 13.8% of average load 0.331208 LDB: Average compute 0.012482 is 3.8% of average load 0.331208 LDB: TIME 93195.7 LOAD: AVG 0.331208 MAX 0.352307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93195.7 LOAD: AVG 0.331208 MAX 0.352307 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93195.7 LOAD: AVG 0.331208 MAX 0.350439 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93195.7 LDB: =============== DONE WITH MIGRATION ================ 93195.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48302000 465.746 -40.9967 231.786 -40.9967 -88.8586 104.111 231.786 104.111 -25.0996 GPRESSURE: 48302000 336.385 -70.1489 324.956 0.665074 105.494 50.4736 -38.7938 276.318 16.1059 PRESSAVG: 48302000 -14.8557 -66.9388 -9.40035 -66.9388 31.6756 -47.6551 -9.40035 -47.6551 -13.8418 GPRESSAVG: 48302000 -14.033 -68.1452 -10.2272 -66.9077 31.3871 -46.6945 -8.71153 -47.3711 -14.332 TIMING: 48302000 CPU: 93196, 0.00976125/step Wall: 93196, 0.00976125/step, 4.60406 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48302000 1937.8177 10431.2177 6963.3306 87.6516 -81477.1204 705.1349 0.0000 0.0000 24320.1281 -37031.8397 309.0634 -61351.9679 -36850.8341 310.5194 117.2625 152.6618 351037.7103 0.9927 1.0073 PRESSURE: 48302500 -413.968 -308.94 152.823 -308.94 16.7876 173.443 152.823 173.443 271.115 GPRESSURE: 48302500 -253.394 -197.41 191.028 -168.301 2.24342 74.1897 193.48 39.0462 169.004 PRESSAVG: 48302500 -14.0548 11.3529 -42.0442 11.3529 7.0869 -5.99254 -42.0442 -5.99254 -5.01146 GPRESSAVG: 48302500 -11.7371 10.4286 -42.5919 12.4555 8.90083 -7.35903 -39.999 -8.33333 -6.1287 TIMING: 48302500 CPU: 93200.9, 0.00975375/step Wall: 93200.9, 0.00975375/step, 4.59916 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48302500 1877.4231 10480.2431 6870.8032 96.2285 -81442.4581 711.3292 0.0000 0.0000 24380.2945 -37026.1365 309.8280 -61406.4311 -36854.7050 310.0642 -42.0217 -27.3819 350699.7900 -3.9931 -2.9883 PRESSURE: 48303000 -387.743 298.672 -210.157 298.672 524.518 -127.65 -210.157 -127.65 76.3238 GPRESSURE: 48303000 -352.099 425.119 -76.4729 362.728 530.663 -137.942 -36.6669 -110.711 109.775 PRESSAVG: 48303000 -31.1708 34.0557 21.8364 34.0557 59.4768 -38.1693 21.8364 -38.1693 4.09863 GPRESSAVG: 48303000 -32.3574 33.6294 22.1225 33.1669 58.7542 -37.5168 21.1586 -38.7231 3.59947 TIMING: 48303000 CPU: 93205.8, 0.00973483/step Wall: 93205.8, 0.00973483/step, 4.58889 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48303000 1875.8205 10354.5073 6903.5501 88.0633 -81537.7015 822.0817 0.0000 0.0000 24494.5490 -36999.1296 311.2799 -61493.6786 -36821.5243 310.5526 71.0331 96.1130 350221.1734 10.8016 9.9987 LDB: ============= START OF LOAD BALANCING ============== 93210.9 LDB: ============== END OF LOAD BALANCING =============== 93210.9 LDB: =============== DONE WITH MIGRATION ================ 93210.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93211.3 LDB: Largest compute 2527 load 0.044860 is 13.6% of average load 0.330626 LDB: Average compute 0.012472 is 3.8% of average load 0.330626 LDB: TIME 93211.3 LOAD: AVG 0.330626 MAX 0.355706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93211.3 LOAD: AVG 0.330626 MAX 0.355706 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93211.3 LOAD: AVG 0.330626 MAX 0.350062 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93211.3 LDB: =============== DONE WITH MIGRATION ================ 93211.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48303500 -103.254 91.0198 -69.9039 91.0198 -458.439 -68.9346 -69.9039 -68.9346 -173.09 GPRESSURE: 48303500 -150.84 22.374 -168.217 215.187 -413.434 -128.439 -78.0005 -31.5547 -133.287 PRESSAVG: 48303500 -11.7096 -2.7911 -1.74222 -2.7911 73.8145 -26.4273 -1.74222 -26.4273 14.2021 GPRESSAVG: 48303500 -11.422 -4.27933 -1.75449 -2.09489 72.8979 -27.4785 -0.846218 -24.7316 14.2346 TIMING: 48303500 CPU: 93210.7, 0.00981318/step Wall: 93210.7, 0.00981318/step, 4.62446 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48303500 1887.3368 10481.9336 6969.3095 113.2216 -81140.6305 513.7559 0.0000 0.0000 24435.1023 -36739.9709 310.5245 -61175.0732 -36569.6474 311.0947 -244.9276 -232.5206 350565.0056 25.4357 25.2368 PRESSURE: 48304000 -376.734 -54.3785 -6.20939 -54.3785 333.975 -49.9363 -6.20939 -49.9363 -117.436 GPRESSURE: 48304000 -275.225 -40.3627 -88.0027 -66.6601 315.933 -109.798 -54.537 -97.1238 -142.781 PRESSAVG: 48304000 -67.734 5.70572 18.3103 5.70572 34.8633 -8.08447 18.3103 -8.08447 26.235 GPRESSAVG: 48304000 -66.5987 6.36045 17.6809 6.66437 35.4538 -7.26293 15.8508 -8.57509 26.8927 TIMING: 48304000 CPU: 93215.5, 0.00965855/step Wall: 93215.5, 0.00965855/step, 4.55025 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48304000 1943.1404 10472.1171 6978.6213 99.1544 -81113.2773 662.0528 0.0000 0.0000 24187.8548 -36770.3365 307.3824 -60958.1913 -36596.0001 310.7598 -53.3983 -34.0244 351447.1239 -2.2119 -1.4174 PRESSURE: 48304500 -315.635 -306.678 37.0046 -306.678 871.544 90.2777 37.0046 90.2777 25.9498 GPRESSURE: 48304500 -122.291 -190.216 -83.8524 -270.942 743.344 -49.9448 163.202 201.754 -29.4952 PRESSAVG: 48304500 -45.4143 0.177735 18.7302 0.177735 33.2071 -12.1318 18.7302 -12.1318 9.53692 GPRESSAVG: 48304500 -45.9839 -0.188188 17.8574 1.23902 32.9233 -12.1841 19.195 -12.2059 9.28979 TIMING: 48304500 CPU: 93220.4, 0.00978469/step Wall: 93220.4, 0.00978469/step, 4.60832 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48304500 1909.1209 10573.2785 6894.8809 83.1821 -81604.9970 842.9473 0.0000 0.0000 24551.0116 -36750.5757 311.9975 -61301.5873 -36577.0491 311.8433 193.9528 197.1858 349233.9627 -0.8901 -1.2569 LDB: ============= START OF LOAD BALANCING ============== 93226.5 LDB: ============== END OF LOAD BALANCING =============== 93226.5 LDB: =============== DONE WITH MIGRATION ================ 93226.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93226.9 LDB: Largest compute 2527 load 0.047196 is 14.3% of average load 0.329910 LDB: Average compute 0.012458 is 3.8% of average load 0.329910 LDB: TIME 93226.9 LOAD: AVG 0.32991 MAX 0.35327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93226.9 LOAD: AVG 0.32991 MAX 0.35327 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93226.9 LOAD: AVG 0.32991 MAX 0.349006 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93226.9 LDB: =============== DONE WITH MIGRATION ================ 93226.9 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 230.11 -218.586 -0.343881 -218.586 -1.14614 55.8101 -0.343881 55.8101 10.0318 GPRESSURE: 48305000 192.861 -305.617 -142.598 -279.434 74.6734 111.023 -22.8527 -87.185 28.7044 PRESSAVG: 48305000 -33.3427 -23.0912 -9.75941 -23.0912 -3.31897 16.6343 -9.75941 16.6343 -25.4601 GPRESSAVG: 48305000 -31.9832 -23.6496 -10.1669 -23.3885 -2.21556 15.4463 -10.3298 14.8634 -24.8834 TIMING: 48305000 CPU: 93225.4, 0.00988603/step Wall: 93225.4, 0.00988603/step, 4.65467 hours remaining, 3952.265625 MB of memory 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 1864.9720 10564.2056 6882.0089 83.9609 -81481.7739 746.2604 0.0000 0.0000 24280.4551 -37059.9109 308.5592 -61340.3661 -36876.0420 310.8969 79.6654 98.7463 350994.1324 -20.7073 -19.6940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48305000 PRESSURE: 48305500 16.2668 231.325 64.0485 231.325 -290.714 74.9999 64.0485 74.9999 -95.0759 GPRESSURE: 48305500 109.496 159.525 240.802 149.987 -252.611 191.75 54.5417 83.7795 -168.153 PRESSAVG: 48305500 -28.0575 -37.7121 -27.6403 -37.7121 -4.05105 -16.0155 -27.6403 -16.0155 15.3938 GPRESSAVG: 48305500 -28.1341 -35.9303 -25.734 -36.0902 -4.16833 -18.4372 -26.1656 -14.2661 17.4586 TIMING: 48305500 CPU: 93230.3, 0.00980803/step Wall: 93230.3, 0.00980803/step, 4.61659 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48305500 1853.9218 10612.9811 6919.2232 87.1022 -81152.6265 505.9330 0.0000 0.0000 24321.8859 -36851.5792 309.0857 -61173.4651 -36668.8561 310.3225 -123.1744 -103.7559 350961.3802 -5.5716 -4.9479 PRESSURE: 48306000 100.512 99.2108 -155.32 99.2108 294.55 -269.704 -155.32 -269.704 794.759 GPRESSURE: 48306000 184.274 99.1152 -197.919 -85.5037 277.695 -189.244 -69.1614 -349.896 743.844 PRESSAVG: 48306000 2.99352 -26.9574 -51.1537 -26.9574 51.0192 -8.05793 -51.1537 -8.05793 -16.9163 GPRESSAVG: 48306000 3.46931 -27.5728 -49.7758 -26.2645 50.4875 -6.42197 -49.7101 -7.0637 -18.3938 TIMING: 48306000 CPU: 93235.1, 0.0096906/step Wall: 93235.1, 0.0096906/step, 4.55997 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48306000 1917.4872 10324.3255 6890.3452 92.2656 -81536.7707 778.6425 0.0000 0.0000 24338.8000 -37194.9046 309.3006 -61533.7046 -37018.4916 309.5831 396.6070 401.9376 349139.7687 12.3655 11.8543 PRESSURE: 48306500 671.089 231.344 405.113 231.344 742.37 89.0025 405.113 89.0025 660.329 GPRESSURE: 48306500 693.166 86.6947 423.878 127.409 711.818 128.866 337.416 167.691 665.439 PRESSAVG: 48306500 -21.7001 -24.3603 6.77051 -24.3603 -13.5588 -54.6118 6.77051 -54.6118 24.9592 GPRESSAVG: 48306500 -22.5382 -23.1665 7.36531 -25.413 -13.9305 -54.0056 8.17879 -52.4217 27.1452 TIMING: 48306500 CPU: 93239.9, 0.00963559/step Wall: 93239.9, 0.00963559/step, 4.53274 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48306500 1901.8148 10393.6396 6947.8605 85.5007 -81600.4673 806.3653 0.0000 0.0000 24455.0652 -37010.2212 310.7782 -61465.2864 -36824.5124 310.3415 691.2627 690.1410 350139.1836 -3.4332 -3.1078 LDB: ============= START OF LOAD BALANCING ============== 93242.1 LDB: ============== END OF LOAD BALANCING =============== 93242.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93242.1 LDB: ============= START OF LOAD BALANCING ============== 93242.5 LDB: Largest compute 100 load 0.046960 is 14.2% of average load 0.330075 LDB: Average compute 0.012430 is 3.8% of average load 0.330075 LDB: TIME 93242.5 LOAD: AVG 0.330075 MAX 0.355234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93242.5 LOAD: AVG 0.330075 MAX 0.355234 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93242.5 LOAD: AVG 0.330075 MAX 0.349418 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93242.5 LDB: =============== DONE WITH MIGRATION ================ 93242.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48307000 110.706 125.847 335.757 125.847 418.303 314.482 335.757 314.482 374.079 GPRESSURE: 48307000 86.9181 -1.11006 204.944 124.144 441.691 236.941 362.603 216.916 338.407 PRESSAVG: 48307000 35.9321 -32.2162 5.45077 -32.2162 44.4091 -3.2194 5.45077 -3.2194 -7.81469 GPRESSAVG: 48307000 35.9002 -33.3014 4.6722 -31.9575 45.6646 -2.84509 6.26202 -2.04038 -7.72055 TIMING: 48307000 CPU: 93244.8, 0.00968629/step Wall: 93244.8, 0.00968629/step, 4.55525 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48307000 1920.0359 10285.8445 6899.0953 98.5209 -81519.4706 753.7341 0.0000 0.0000 24517.1366 -37045.1033 311.5670 -61562.2400 -36852.7256 310.6844 301.0291 289.0054 350642.8380 24.1755 24.6148 PRESSURE: 48307500 320.321 -123.445 -48.0526 -123.445 -40.4445 88.7168 -48.0526 88.7168 403.104 GPRESSURE: 48307500 346.843 -128.902 22.0324 -134.308 16.4486 168.764 -8.83682 149.389 325.733 PRESSAVG: 48307500 31.8262 -92.4516 -39.3614 -92.4516 -6.15593 -14.6801 -39.3614 -14.6801 17.5164 GPRESSAVG: 48307500 29.9416 -92.7359 -39.1992 -92.3983 -5.01477 -15.4104 -40.2473 -13.8738 17.119 TIMING: 48307500 CPU: 93249.6, 0.00971896/step Wall: 93249.6, 0.00971896/step, 4.56926 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48307500 1871.9446 10563.0403 6915.2233 76.3652 -81279.1363 378.4222 0.0000 0.0000 24256.2250 -37217.9157 308.2513 -61474.1407 -37046.3608 309.1296 227.6603 229.6749 346930.5768 14.3956 14.0153 PRESSURE: 48308000 -79.4901 263.007 -151.618 263.007 -164.043 134.481 -151.618 134.481 -247.219 GPRESSURE: 48308000 29.6517 149.888 -120.817 324.606 -215.054 101.783 -172.473 -93.2983 -263.964 PRESSAVG: 48308000 24.9755 -45.2527 11.0151 -45.2527 8.12045 -48.2426 11.0151 -48.2426 -5.76275 GPRESSAVG: 48308000 26.5182 -48.2451 11.8914 -43.5237 6.09354 -49.8252 8.31057 -47.2707 -5.90178 TIMING: 48308000 CPU: 93254.5, 0.00984015/step Wall: 93254.5, 0.00984015/step, 4.62487 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48308000 1987.8139 10364.5145 6901.3405 90.1565 -81709.7175 748.7206 0.0000 0.0000 24287.7336 -37329.4379 308.6517 -61617.1716 -37162.8342 309.2095 -163.5841 -149.7888 348544.4455 9.1111 8.9033 LDB: ============= START OF LOAD BALANCING ============== 93257.7 LDB: ============== END OF LOAD BALANCING =============== 93257.7 LDB: =============== DONE WITH MIGRATION ================ 93257.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93258.1 LDB: Largest compute 2503 load 0.042525 is 12.8% of average load 0.331437 LDB: Average compute 0.012470 is 3.8% of average load 0.331437 LDB: TIME 93258.1 LOAD: AVG 0.331437 MAX 0.36344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93258.1 LOAD: AVG 0.331437 MAX 0.36344 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93258.1 LOAD: AVG 0.331437 MAX 0.350453 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93258.1 LDB: =============== DONE WITH MIGRATION ================ 93258.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48308500 -24.6503 -143.873 104.516 -143.873 -37.9716 45.3228 104.516 45.3228 -316.704 GPRESSURE: 48308500 -12.8221 -187.593 87.305 17.1504 -81.0958 -88.0336 77.5921 -103.253 -261.147 PRESSAVG: 48308500 28.5071 -43.0392 -16.7201 -43.0392 -37.3363 -22.1767 -16.7201 -22.1767 -26.5465 GPRESSAVG: 48308500 27.1157 -42.7909 -17.7438 -42.9466 -37.5378 -21.8157 -16.0665 -22.5419 -27.4098 TIMING: 48308500 CPU: 93259.4, 0.00976371/step Wall: 93259.4, 0.0097637/step, 4.58758 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48308500 1899.1521 10493.7250 6904.2392 93.3410 -81483.0503 519.6143 0.0000 0.0000 24266.2685 -37306.7101 308.3789 -61572.9786 -37130.9058 308.5258 -126.4419 -118.3550 350885.6779 -11.7919 -12.6106 PRESSURE: 48309000 129.217 61.5507 -211.73 61.5507 -403.13 -16.8017 -211.73 -16.8017 -675.928 GPRESSURE: 48309000 136.056 -61.5647 -247.899 198.115 -342.791 2.32087 13.3656 -27.1428 -682.527 PRESSAVG: 48309000 22.1356 -21.059 19.5 -21.059 -46.3999 26.8989 19.5 26.8989 -5.13482 GPRESSAVG: 48309000 22 -22.0822 20.9029 -20.2161 -47.9348 26.8957 20.6823 25.8275 -5.93716 TIMING: 48309000 CPU: 93264.2, 0.00962833/step Wall: 93264.2, 0.00962833/step, 4.52264 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48309000 1925.6006 10396.1021 6907.2749 92.8062 -81649.1202 738.7242 0.0000 0.0000 24460.8217 -37127.7904 310.8513 -61588.6121 -36955.9380 309.2772 -316.6136 -296.4205 349196.3659 -9.7997 -10.6240 PRESSURE: 48309500 57.2724 -41.6925 30.9449 -41.6925 53.9396 -263.656 30.9449 -263.656 -61.9283 GPRESSURE: 48309500 187.21 -66.7655 157.411 -82.7119 -39.0298 -414.399 -124.416 -102.952 -41.7292 PRESSAVG: 48309500 12.6289 -36.4227 -19.0343 -36.4227 -11.0431 -52.2979 -19.0343 -52.2979 8.04367 GPRESSAVG: 48309500 9.83368 -37.359 -19.6413 -37.4363 -12.0309 -52.4494 -19.635 -51.6291 8.19199 TIMING: 48309500 CPU: 93269.1, 0.00967936/step Wall: 93269.1, 0.00967936/step, 4.54527 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48309500 1923.3025 10512.6888 6911.6574 92.5524 -81441.9641 440.2033 0.0000 0.0000 24477.1081 -37084.4515 311.0583 -61561.5597 -36912.9182 309.9775 16.4279 35.4836 349666.8496 3.2098 1.9983 LDB: ============= START OF LOAD BALANCING ============== 93273.2 LDB: ============== END OF LOAD BALANCING =============== 93273.2 LDB: =============== DONE WITH MIGRATION ================ 93273.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93273.6 LDB: Largest compute 2528 load 0.043049 is 13.0% of average load 0.330860 LDB: Average compute 0.012465 is 3.8% of average load 0.330860 LDB: TIME 93273.6 LOAD: AVG 0.33086 MAX 0.351633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93273.6 LOAD: AVG 0.33086 MAX 0.351633 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93273.6 LOAD: AVG 0.33086 MAX 0.349129 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93273.6 LDB: =============== DONE WITH MIGRATION ================ 93273.6 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 -117.06 17.7755 371.178 17.7755 -510.138 -56.0659 371.178 -56.0659 -204.245 GPRESSURE: 48310000 -148.495 -143.557 399.966 86.7058 -392.272 17.1473 208.584 -159.693 -250.905 PRESSAVG: 48310000 8.90078 30.6975 24.7276 30.6975 -36.4169 -0.337373 24.7276 -0.337373 -0.886732 GPRESSAVG: 48310000 8.56585 30.6903 25.8745 29.5833 -36.5302 -0.518802 24.7131 -1.36471 -2.24945 TIMING: 48310000 CPU: 93273.9, 0.00973307/step Wall: 93273.9, 0.00973307/step, 4.56914 hours remaining, 3952.265625 MB of memory 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 1913.0479 10490.3468 6927.3835 93.2070 -81394.1103 497.7263 0.0000 0.0000 24473.7188 -36998.6800 311.0152 -61472.3988 -36821.8814 310.6670 -277.1477 -263.8908 349540.7379 -9.4676 -10.0713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48310000 PRESSURE: 48310500 190.516 -98.8904 281.251 -98.8904 206.637 -15.5432 281.251 -15.5432 28.5598 GPRESSURE: 48310500 182.351 -26.5752 89.4025 -233.501 119.348 -9.42837 362.383 -110.653 135 PRESSAVG: 48310500 22.4316 -6.28493 31.0385 -6.28493 14.9934 12.868 31.0385 12.868 -0.206021 GPRESSAVG: 48310500 22.9092 -5.89387 29.0129 -7.75197 13.6019 11.9 30.8225 13.5262 -0.076972 TIMING: 48310500 CPU: 93278.8, 0.00970416/step Wall: 93278.8, 0.00970416/step, 4.55422 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48310500 1856.7448 10428.9093 6916.6769 80.6114 -81215.6275 538.8803 0.0000 0.0000 24350.5793 -37043.2254 309.4503 -61393.8046 -36854.5391 310.6881 141.9043 145.5662 349921.5618 12.4063 12.1447 PRESSURE: 48311000 840.264 216.834 352.436 216.834 139.315 -106.198 352.436 -106.198 380.326 GPRESSURE: 48311000 743.464 311.442 244.759 145.796 214.971 -15.7287 286.809 -2.74951 434.776 PRESSAVG: 48311000 12.2108 -22.4279 70.9362 -22.4279 6.07871 -20.0115 70.9362 -20.0115 -16.3026 GPRESSAVG: 48311000 11.8965 -22.3935 72.9321 -23.0435 5.77091 -18.7658 71.5625 -20.7161 -18.0623 TIMING: 48311000 CPU: 93283.7, 0.00974238/step Wall: 93283.7, 0.00974238/step, 4.5708 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48311000 1893.9875 10559.8501 6874.8895 102.1588 -81651.3752 814.9418 0.0000 0.0000 24295.1050 -37110.4425 308.7454 -61405.5474 -36936.9492 310.7975 453.3020 464.4036 349807.6491 0.6623 -0.1317 LDB: ============= START OF LOAD BALANCING ============== 93288.7 LDB: ============== END OF LOAD BALANCING =============== 93288.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93288.7 LDB: ============= START OF LOAD BALANCING ============== 93289.1 LDB: Largest compute 2523 load 0.041036 is 12.5% of average load 0.329272 LDB: Average compute 0.012381 is 3.8% of average load 0.329272 LDB: TIME 93289.1 LOAD: AVG 0.329272 MAX 0.346451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93289.1 LOAD: AVG 0.329272 MAX 0.346451 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93289.1 LOAD: AVG 0.329272 MAX 0.346451 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93289.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93289.1 PRESSURE: 48311500 -46.7905 -121.798 118.038 -121.798 284.192 107.796 118.038 107.796 266.813 GPRESSURE: 48311500 37.9863 -157.693 116.9 -22.9821 279.167 21.3457 -7.46424 -26.6924 255.86 PRESSAVG: 48311500 81.7363 -42.1133 24.074 -42.1133 -58.6362 22.0452 24.074 22.0452 2.41464 GPRESSAVG: 48311500 82.1176 -41.6506 22.7292 -41.0249 -58.4818 22.4807 24.8034 21.621 0.0844796 TIMING: 48311500 CPU: 93288.5, 0.00966831/step Wall: 93288.5, 0.00966831/step, 4.5347 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48311500 1933.8419 10365.2606 6886.7616 96.7326 -81366.7002 548.1800 0.0000 0.0000 24383.0494 -37152.8741 309.8630 -61535.9235 -36977.5704 309.3778 168.0712 191.0047 350531.4912 8.5049 7.9068 PRESSURE: 48312000 -4.53357 297.817 -63.1482 297.817 -282.879 86.9079 -63.1482 86.9079 -616.977 GPRESSURE: 48312000 -13.1777 115.749 -69.4686 309.901 -363.744 26.4024 333.29 46.4242 -530.545 PRESSAVG: 48312000 -31.9048 31.9478 -14.1841 31.9478 19.7921 13.5521 -14.1841 13.5521 -14.3243 GPRESSAVG: 48312000 -31.6969 30.1461 -12.4376 33.1345 19.5748 12.8286 -12.8934 14.3173 -13.55 TIMING: 48312000 CPU: 93293.4, 0.0097652/step Wall: 93293.4, 0.0097652/step, 4.5788 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48312000 1877.7691 10478.8776 6937.9282 85.2125 -81248.2570 431.2817 0.0000 0.0000 24499.5315 -36937.6565 311.3432 -61437.1879 -36758.0038 309.3907 -301.4630 -302.4890 350639.9010 -8.8123 -8.5574 PRESSURE: 48312500 438.459 106.849 140.164 106.849 -97.354 -43.1405 140.164 -43.1405 171.814 GPRESSURE: 48312500 417.223 204.918 74.0657 -85.3417 -163.003 -12.1032 169.058 58.7832 279.455 PRESSAVG: 48312500 -14.8057 10.5674 -6.41681 10.5674 -40.9381 -5.23959 -6.41681 -5.23959 -6.32358 GPRESSAVG: 48312500 -12.7595 10.1878 -6.61348 8.3332 -41.3608 -5.41945 -7.48486 -5.80397 -6.4335 TIMING: 48312500 CPU: 93298.2, 0.00969756/step Wall: 93298.2, 0.00969756/step, 4.54573 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48312500 1866.6343 10404.4801 6967.9239 86.8942 -81498.8752 619.0113 0.0000 0.0000 24618.1588 -36935.7725 312.8508 -61553.9313 -36752.9809 310.2303 170.9728 177.8917 350374.3872 -20.6891 -20.1846 LDB: ============= START OF LOAD BALANCING ============== 93304.3 LDB: ============== END OF LOAD BALANCING =============== 93304.3 LDB: =============== DONE WITH MIGRATION ================ 93304.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93304.7 LDB: Largest compute 2528 load 0.046482 is 14.1% of average load 0.329037 LDB: Average compute 0.012469 is 3.8% of average load 0.329037 LDB: TIME 93304.7 LOAD: AVG 0.329037 MAX 0.359982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93304.7 LOAD: AVG 0.329037 MAX 0.359982 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93304.7 LOAD: AVG 0.329037 MAX 0.347756 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93304.7 LDB: =============== DONE WITH MIGRATION ================ 93304.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48313000 149.093 -156.726 -62.1605 -156.726 202.469 -53.6341 -62.1605 -53.6341 -71.5401 GPRESSURE: 48313000 125.287 -56.9826 51.7999 -159.967 213.279 -12.001 -118.8 21.2661 -0.537883 PRESSAVG: 48313000 -12.2202 -4.24124 -42.3131 -4.24124 48.3928 -12.1274 -42.3131 -12.1274 9.83415 GPRESSAVG: 48313000 -14.0802 -2.54625 -41.9557 -5.63426 47.3196 -11.3988 -42.9422 -12.1352 11.2974 TIMING: 48313000 CPU: 93303.1, 0.00970143/step Wall: 93303.1, 0.00970143/step, 4.5462 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48313000 1925.7389 10493.4773 6949.6581 77.1302 -81398.7371 641.0329 0.0000 0.0000 24765.3934 -36546.3063 314.7218 -61311.6997 -36367.1438 311.7726 93.3407 112.6760 350587.4033 15.3356 14.8456 PRESSURE: 48313500 -46.8596 -191.176 34.5729 -191.176 418.007 -127.525 34.5729 -127.525 344.74 GPRESSURE: 48313500 60.401 -107.902 -21.4963 -161.499 368.843 -295.001 191.104 -42.192 308.635 PRESSAVG: 48313500 -22.2379 -24.6845 2.69094 -24.6845 -15.1852 -14.7497 2.69094 -14.7497 10.6346 GPRESSAVG: 48313500 -22.1574 -26.139 -0.901202 -23.7787 -14.8497 -17.0252 2.45886 -14.0048 9.03783 TIMING: 48313500 CPU: 93307.9, 0.00963951/step Wall: 93307.9, 0.00963951/step, 4.51584 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48313500 1935.8084 10475.6797 6921.8315 83.8792 -81411.4798 818.6779 0.0000 0.0000 24475.0903 -36700.5129 311.0326 -61175.6031 -36523.9146 310.8273 238.6291 245.9595 349401.4409 -8.9295 -9.3231 PRESSURE: 48314000 -260.99 -63.1453 15.4261 -63.1453 -683.724 167.771 15.4261 167.771 -144.363 GPRESSURE: 48314000 -329.309 138.078 23.7896 -0.509175 -464.538 154.093 -191.217 297.401 -269.122 PRESSAVG: 48314000 -25.5133 -14.5253 45.5261 -14.5253 -3.68076 -57.4718 45.5261 -57.4718 13.8267 GPRESSAVG: 48314000 -23.7987 -14.4459 45.2741 -15.872 -4.38011 -57.316 45.1897 -57.5575 15.5896 TIMING: 48314000 CPU: 93312.8, 0.0096938/step Wall: 93312.8, 0.0096938/step, 4.53993 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48314000 1976.8262 10501.4693 6878.9702 85.8392 -81442.9568 528.5521 0.0000 0.0000 24409.9569 -37061.3429 310.2049 -61471.2998 -36892.7630 311.0735 -363.0257 -354.3228 349391.9276 -5.1225 -4.1964 PRESSURE: 48314500 398.451 66.1429 -155.681 66.1429 83.8467 -122.09 -155.681 -122.09 238.149 GPRESSURE: 48314500 447.293 257.544 -92.7328 10.9089 64.5208 -19.735 -131.136 52.4043 217.725 PRESSAVG: 48314500 -2.42577 18.4998 25.7403 18.4998 -3.53283 23.8305 25.7403 23.8305 0.725848 GPRESSAVG: 48314500 -3.05705 17.1835 28.5084 17.2177 -2.1943 24.2525 25.5446 24.364 0.959328 TIMING: 48314500 CPU: 93317.6, 0.00972689/step Wall: 93317.6, 0.00972689/step, 4.55408 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48314500 1840.6862 10453.7584 6880.8351 95.4878 -81809.3306 742.5509 0.0000 0.0000 24499.1319 -37296.8802 311.3382 -61796.0121 -37112.8964 309.2115 240.1489 243.1798 349370.6932 -1.7443 -1.4307 LDB: ============= START OF LOAD BALANCING ============== 93319.8 LDB: ============== END OF LOAD BALANCING =============== 93319.8 LDB: =============== DONE WITH MIGRATION ================ 93319.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93320.2 LDB: Largest compute 2527 load 0.043434 is 13.2% of average load 0.328987 LDB: Average compute 0.012438 is 3.8% of average load 0.328987 LDB: TIME 93320.2 LOAD: AVG 0.328987 MAX 0.355651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93320.2 LOAD: AVG 0.328987 MAX 0.355651 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93320.2 LOAD: AVG 0.328987 MAX 0.348403 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93320.2 LDB: =============== DONE WITH MIGRATION ================ 93320.2 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 -708.497 -227.173 -330.973 -227.173 -108.353 -28.9287 -330.973 -28.9287 62.8478 GPRESSURE: 48315000 -536.503 -103.929 -172.173 -178.066 -107.689 -111.676 -332.354 -127.738 1.12677 PRESSAVG: 48315000 -42.3954 -25.1928 -68.5505 -25.1928 -16.6146 52.2927 -68.5505 52.2927 4.97527 GPRESSAVG: 48315000 -42.4469 -25.8555 -68.0081 -23.1937 -17.5266 52.181 -66.6087 53.6291 5.98372 TIMING: 48315000 CPU: 93322.5, 0.00982958/step Wall: 93322.5, 0.00982958/step, 4.60079 hours remaining, 3952.265625 MB of memory 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 1882.7442 10282.8466 6915.1468 89.2624 -81196.6149 459.1940 0.0000 0.0000 24329.4186 -37238.0024 309.1814 -61567.4210 -37058.4967 308.9886 -251.3339 -214.3551 349886.9844 -18.0116 -17.9966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48315000 PRESSURE: 48315500 -766.116 57.7829 -418.328 57.7829 476.992 -108.945 -418.328 -108.945 440.94 GPRESSURE: 48315500 -561.544 131.942 -347.096 37.2731 428.629 -27.6206 -467.384 -212.422 405.72 PRESSAVG: 48315500 -47.6328 25.2366 -9.76531 25.2366 55.8231 14.521 -9.76531 14.521 -0.866851 GPRESSAVG: 48315500 -48.2085 25.2835 -7.69467 24.8191 56.6658 14.6038 -8.33184 12.9472 -0.309355 TIMING: 48315500 CPU: 93327.4, 0.00968237/step Wall: 93327.4, 0.00968237/step, 4.53054 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48315500 1909.1364 10396.9837 6896.3125 93.1083 -81320.7003 528.6348 0.0000 0.0000 24347.1170 -37149.4076 309.4063 -61496.5245 -36970.4476 309.6978 50.6055 90.9352 350111.2294 2.4412 2.7160 PRESSURE: 48316000 -179.254 60.1944 -49.9637 60.1944 140.216 -218.289 -49.9637 -218.289 -342.832 GPRESSURE: 48316000 -130.054 30.8892 4.83035 -78.5485 168.766 -144.745 -237.085 -90.5839 -377.04 PRESSAVG: 48316000 -51.7758 -11.9378 -4.86202 -11.9378 102.376 -54.0536 -4.86202 -54.0536 -13.1744 GPRESSAVG: 48316000 -50.3496 -11.7524 -6.00945 -12.902 103.955 -55.8326 -3.0815 -52.8829 -13.3395 TIMING: 48316000 CPU: 93332.2, 0.00970293/step Wall: 93332.2, 0.00970293/step, 4.53882 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48316000 1905.8464 10450.4244 6894.3907 83.0809 -81478.1849 669.4437 0.0000 0.0000 24256.2257 -37218.7731 308.2513 -61474.9988 -37053.7748 309.7346 -127.2901 -112.7759 349350.6739 12.4753 13.4221 LDB: ============= START OF LOAD BALANCING ============== 93335.4 LDB: ============== END OF LOAD BALANCING =============== 93335.4 LDB: =============== DONE WITH MIGRATION ================ 93335.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93335.8 LDB: Largest compute 2527 load 0.043058 is 13.0% of average load 0.331365 LDB: Average compute 0.012458 is 3.8% of average load 0.331365 LDB: TIME 93335.8 LOAD: AVG 0.331365 MAX 0.358585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93335.8 LOAD: AVG 0.331365 MAX 0.358585 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93335.8 LOAD: AVG 0.331365 MAX 0.350329 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93335.8 LDB: =============== DONE WITH MIGRATION ================ 93335.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48316500 -405.777 164.996 -74.8119 164.996 -497.428 -202.837 -74.8119 -202.837 75.4015 GPRESSURE: 48316500 -463.499 239.933 14.6082 152.982 -453.364 -153.045 80.2236 -128.563 156.868 PRESSAVG: 48316500 -100.558 57.1912 45.7708 57.1912 45.8657 1.16176 45.7708 1.16176 -40.7592 GPRESSAVG: 48316500 -99.8858 57.4918 45.4888 57.5649 46.3522 0.623666 44.9879 0.10982 -41.5453 TIMING: 48316500 CPU: 93337.1, 0.00972957/step Wall: 93337.1, 0.00972957/step, 4.54993 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48316500 1900.5049 10364.7483 6946.0426 82.5213 -80799.8602 220.0253 0.0000 0.0000 24491.7151 -36794.3027 311.2439 -61286.0178 -36611.4498 309.6742 -275.9346 -253.3319 350418.1259 -31.8173 -31.6930 PRESSURE: 48317000 394.913 175.679 -458.839 175.679 -103.963 -7.82237 -458.839 -7.82237 462.499 GPRESSURE: 48317000 529.539 30.1226 -531.523 145.037 -149.905 -103.767 -329.055 90.1497 437.063 PRESSAVG: 48317000 9.86658 59.3303 -28.7072 59.3303 31.0349 29.0792 -28.7072 29.0792 2.77732 GPRESSAVG: 48317000 9.64061 60.0803 -27.9847 59.8979 30.8588 29.9349 -29.3623 30.2813 3.9421 TIMING: 48317000 CPU: 93341.9, 0.00961478/step Wall: 93341.9, 0.00961478/step, 4.49491 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48317000 1894.8036 10428.9666 6979.8783 90.7856 -81096.6063 544.9659 0.0000 0.0000 24388.0851 -36769.1212 309.9270 -61157.2063 -36598.2911 311.3361 251.1495 272.2322 349881.7347 14.5596 14.8138 PRESSURE: 48317500 150.842 246.838 -9.68836 246.838 372.362 39.586 -9.68836 39.586 -77.1352 GPRESSURE: 48317500 159.183 88.5679 60.3832 94.1008 349.063 36.345 153.884 -16.6376 -15.7345 PRESSAVG: 48317500 54.797 41.412 -38.5086 41.412 -43.135 87.8503 -38.5086 87.8503 12.1297 GPRESSAVG: 48317500 55.5229 41.2604 -40.0533 40.0489 -42.1696 87.2839 -39.9964 86.9214 11.2601 TIMING: 48317500 CPU: 93346.8, 0.00978528/step Wall: 93346.8, 0.00978528/step, 4.57326 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48317500 1900.1652 10527.7706 6885.1647 101.9288 -81561.5233 785.0463 0.0000 0.0000 24587.5134 -36773.9342 312.4613 -61361.4476 -36602.3375 311.5153 148.6896 164.1703 351254.0843 7.9306 8.2045 LDB: ============= START OF LOAD BALANCING ============== 93350.9 LDB: ============== END OF LOAD BALANCING =============== 93350.9 LDB: =============== DONE WITH MIGRATION ================ 93350.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93351.3 LDB: Largest compute 2547 load 0.042707 is 13.0% of average load 0.329063 LDB: Average compute 0.012432 is 3.8% of average load 0.329063 LDB: TIME 93351.3 LOAD: AVG 0.329063 MAX 0.355712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93351.3 LOAD: AVG 0.329063 MAX 0.355712 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93351.3 LOAD: AVG 0.329063 MAX 0.348517 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93351.3 LDB: =============== DONE WITH MIGRATION ================ 93351.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48318000 249.553 252.428 359.236 252.428 -156.381 403.421 359.236 403.421 -295.778 GPRESSURE: 48318000 210.138 159.939 182.599 260.711 -231.218 349.226 318.522 189.174 -63.7098 PRESSAVG: 48318000 -3.21032 13.2643 -46.5058 13.2643 -14.4028 5.73017 -46.5058 5.73017 7.13822 GPRESSAVG: 48318000 -2.72641 13.9163 -45.8609 11.8024 -16.2014 5.27592 -46.3182 3.69593 6.92376 TIMING: 48318000 CPU: 93351.7, 0.00972457/step Wall: 93351.7, 0.00972457/step, 4.54353 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48318000 1899.9119 10435.1065 6901.7133 98.2547 -81292.2791 653.9177 0.0000 0.0000 24441.7265 -36861.6485 310.6086 -61303.3750 -36681.9558 310.7225 -67.5355 -28.2633 350875.4949 -3.4916 -4.0013 PRESSURE: 48318500 -101.648 -24.5975 1.7933 -24.5975 88.6399 228.045 1.7933 228.045 -431.349 GPRESSURE: 48318500 -140.993 -158.664 29.9867 -30.9839 17.029 76.3355 -40.7844 269.577 -222.153 PRESSAVG: 48318500 59.9405 -18.6986 21.5561 -18.6986 -7.71388 -3.70589 21.5561 -3.70589 -25.0942 GPRESSAVG: 48318500 59.6349 -18.5224 20.4022 -18.6724 -7.776 -4.45582 21.1255 -2.45303 -26.1333 TIMING: 48318500 CPU: 93356.5, 0.00970016/step Wall: 93356.5, 0.00970016/step, 4.53078 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48318500 1952.8191 10520.3454 6949.9102 95.2807 -81243.0027 427.7422 0.0000 0.0000 24470.1229 -36826.7821 310.9695 -61296.9050 -36644.2630 310.3568 -148.1188 -115.3723 350464.7117 9.0441 8.5752 PRESSURE: 48319000 580.843 183.283 72.238 183.283 -26.9187 156.493 72.238 156.493 -93.2378 GPRESSURE: 48319000 566.367 103.464 77.7472 183.669 15.0704 328.548 -45.4342 -5.77413 -34.9864 PRESSAVG: 48319000 16.6068 27.1823 75.3694 27.1823 49.2619 -15.6924 75.3694 -15.6924 21.716 GPRESSAVG: 48319000 16.2067 29.5809 76.0558 28.2836 49.2258 -15.5448 77.9659 -17.0905 19.4537 TIMING: 48319000 CPU: 93361.4, 0.00970134/step Wall: 93361.4, 0.00970134/step, 4.52999 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48319000 1925.1375 10523.8705 6922.0219 110.4901 -81711.3458 732.2226 0.0000 0.0000 24491.3533 -37006.2499 311.2393 -61497.6032 -36831.8069 310.2788 153.5621 182.1504 348784.1412 29.1949 28.2954 LDB: ============= START OF LOAD BALANCING ============== 93366.5 LDB: ============== END OF LOAD BALANCING =============== 93366.5 LDB: =============== DONE WITH MIGRATION ================ 93366.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93366.8 LDB: Largest compute 2547 load 0.042518 is 12.8% of average load 0.331367 LDB: Average compute 0.012480 is 3.8% of average load 0.331367 LDB: TIME 93366.8 LOAD: AVG 0.331367 MAX 0.363645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93366.8 LOAD: AVG 0.331367 MAX 0.363645 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93366.9 LOAD: AVG 0.331367 MAX 0.350641 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93366.9 LDB: =============== DONE WITH MIGRATION ================ 93366.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48319500 -428.942 221.241 -84.1139 221.241 298.492 -307.74 -84.1139 -307.74 75.3986 GPRESSURE: 48319500 -371.86 87.014 -14.9442 303.362 184.732 -212.015 -88.0892 -234.449 147.117 PRESSAVG: 48319500 -10.9017 -28.2275 34.4018 -28.2275 10.8087 -35.4527 34.4018 -35.4527 -19.1852 GPRESSAVG: 48319500 -10.6927 -29.5631 35.017 -27.9828 11.0779 -34.3134 33.2486 -32.9243 -18.2213 TIMING: 48319500 CPU: 93366.2, 0.00973568/step Wall: 93366.2, 0.00973568/step, 4.54467 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48319500 1883.1301 10579.0836 6932.2083 96.6269 -81582.8851 544.6249 0.0000 0.0000 24494.2157 -37052.9955 311.2757 -61547.2112 -36884.0746 310.6595 -18.3506 -13.3371 348870.5021 -6.4261 -5.9454 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 -427.395 269.747 -13.9236 269.747 365.474 -47.1459 -13.9236 -47.1459 108.18 GPRESSURE: 48320000 -275.85 17.0942 65.1378 225.202 357.128 142.675 50.7316 0.470477 -2.95869 PRESSAVG: 48320000 12.3383 -20.9456 -1.98845 -20.9456 19.2421 19.4858 -1.98845 19.4858 -15.8435 GPRESSAVG: 48320000 13.2167 -19.1846 -1.95191 -21.4968 19.4495 21.6624 -1.87407 16.712 -14.749 TIMING: 48320000 CPU: 93371.1, 0.00976244/step Wall: 93371.1, 0.00976245/step, 4.55581 hours remaining, 3952.265625 MB of memory 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 1911.5828 10369.7221 6967.5088 96.5373 -81717.7119 745.2798 0.0000 0.0000 24447.8725 -37179.2087 310.6867 -61627.0812 -37001.8584 310.1197 15.4195 26.1067 348357.8468 5.2456 5.9724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48320000 PRESSURE: 48320500 -402.952 -6.33581 329.576 -6.33581 -561.06 -51.0726 329.576 -51.0726 30.7554 GPRESSURE: 48320500 -509.744 213.143 195.93 -139.926 -499.058 -86.8232 255.002 -105.896 71.6719 PRESSAVG: 48320500 15.9 -57.5641 71.6305 -57.5641 53.4101 27.0329 71.6305 27.0329 -15.3656 GPRESSAVG: 48320500 15.3424 -55.655 70.7617 -56.6639 52.1991 25.804 71.7069 27.4179 -14.1028 TIMING: 48320500 CPU: 93375.9, 0.00967987/step Wall: 93375.9, 0.00967987/step, 4.51593 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48320500 1919.3633 10405.7008 6885.3604 77.6387 -81277.7634 488.5236 0.0000 0.0000 24283.0269 -37218.1497 308.5919 -61501.1766 -37040.7773 309.7594 -311.0854 -312.3766 349655.4298 17.9815 17.8129 LDB: ============= START OF LOAD BALANCING ============== 93382 LDB: ============== END OF LOAD BALANCING =============== 93382 LDB: =============== DONE WITH MIGRATION ================ 93382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93382.4 LDB: Largest compute 2527 load 0.047318 is 14.3% of average load 0.331065 LDB: Average compute 0.012500 is 3.8% of average load 0.331065 LDB: TIME 93382.4 LOAD: AVG 0.331065 MAX 0.355686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93382.4 LOAD: AVG 0.331065 MAX 0.355686 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93382.4 LOAD: AVG 0.331065 MAX 0.350094 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93382.4 LDB: =============== DONE WITH MIGRATION ================ 93382.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48321000 -205.381 -30.4259 202.861 -30.4259 34.5818 9.92659 202.861 9.92659 -363.158 GPRESSURE: 48321000 -94.3903 125.421 140.523 -45.1221 -8.16625 169.468 95.4287 -24.2488 -400.678 PRESSAVG: 48321000 56.5257 13.733 13.7685 13.733 -50.8349 7.39987 13.7685 7.39987 11.3006 GPRESSAVG: 48321000 56.2952 12.1504 13.2752 13.4403 -51.9609 9.10188 16.065 9.54611 11.3851 TIMING: 48321000 CPU: 93380.8, 0.00976865/step Wall: 93380.8, 0.00976865/step, 4.55599 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48321000 1961.2998 10456.9550 6849.5526 90.8604 -81322.7147 417.2662 0.0000 0.0000 24245.0863 -37301.6943 308.1097 -61546.7806 -37123.2712 309.1338 -177.9857 -167.7449 349607.4550 5.6638 5.2398 PRESSURE: 48321500 205.4 -359.969 413.094 -359.969 321.839 -115.89 413.094 -115.89 -129.13 GPRESSURE: 48321500 230.17 -114.189 398.951 -270.817 288.645 -89.5283 399.372 -93.6458 -35.7029 PRESSAVG: 48321500 72.2053 33.8766 13.5321 33.8766 -49.5385 79.7702 13.5321 79.7702 5.66277 GPRESSAVG: 48321500 70.5203 33.5364 15.9079 32.8877 -48.1096 80.0505 11.8563 77.8039 5.89371 TIMING: 48321500 CPU: 93385.7, 0.00970085/step Wall: 93385.7, 0.00970085/step, 4.52302 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48321500 1821.9826 10569.8061 6916.5307 87.8102 -81232.8976 595.0748 0.0000 0.0000 24317.0925 -36924.6006 309.0248 -61241.6931 -36749.4387 309.1593 132.7028 161.0372 350237.7264 9.4432 9.4348 PRESSURE: 48322000 26.1782 -76.6036 106.119 -76.6036 -42.5791 -229.597 106.119 -229.597 -200.502 GPRESSURE: 48322000 45.7114 34.653 97.0307 -79.7058 -38.4806 -342.435 138.466 -211.674 -187.454 PRESSAVG: 48322000 -5.22389 -12.8403 11.344 -12.8403 -28.3313 33.7599 11.344 33.7599 -15.6132 GPRESSAVG: 48322000 -7.47584 -13.2181 8.29915 -12.2831 -28.1531 33.8022 10.8175 34.8431 -16.9255 TIMING: 48322000 CPU: 93390.6, 0.00976742/step Wall: 93390.6, 0.00976742/step, 4.5527 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48322000 1938.6207 10430.1564 6928.4125 89.2019 -81192.3928 690.9914 0.0000 0.0000 24367.0775 -36747.9323 309.6600 -61115.0097 -36576.1843 310.0245 -72.3010 -60.0744 350334.4720 -16.3895 -17.5181 PRESSURE: 48322500 -63.025 223.536 -172.846 223.536 -381.147 -61.681 -172.846 -61.681 359.566 GPRESSURE: 48322500 75.7201 377.839 23.8287 81.2541 -433.7 8.94686 -422.645 84.1393 315.578 PRESSAVG: 48322500 19.6772 16.8638 17.1383 16.8638 14.9102 8.62235 17.1383 8.62235 -28.1451 GPRESSAVG: 48322500 20.0456 17.3384 17.5892 16.265 15.3274 9.06404 17.6919 9.25628 -28.0636 TIMING: 48322500 CPU: 93395.4, 0.00967621/step Wall: 93395.4, 0.00967621/step, 4.50885 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48322500 1864.0580 10518.1851 6952.4832 78.0791 -81405.7732 689.0686 0.0000 0.0000 24383.6971 -36920.2020 309.8712 -61303.8991 -36746.0704 311.1201 -28.2021 -14.1340 351326.4478 2.1474 2.4365 LDB: ============= START OF LOAD BALANCING ============== 93397.6 LDB: ============== END OF LOAD BALANCING =============== 93397.6 LDB: =============== DONE WITH MIGRATION ================ 93397.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93398 LDB: Largest compute 100 load 0.043813 is 13.3% of average load 0.330096 LDB: Average compute 0.012462 is 3.8% of average load 0.330096 LDB: TIME 93398 LOAD: AVG 0.330096 MAX 0.355222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93398 LOAD: AVG 0.330096 MAX 0.355222 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93398 LOAD: AVG 0.330096 MAX 0.349464 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93398 LDB: =============== DONE WITH MIGRATION ================ 93398 Info: useSync: 1 useProxySync: 0 PRESSURE: 48323000 167.269 152.242 -96.9852 152.242 -514.085 -147.001 -96.9852 -147.001 88.475 GPRESSURE: 48323000 96.9821 67.4566 48.1523 208.891 -279.456 -215.716 -52.211 -121.56 -4.47148 PRESSAVG: 48323000 -7.24797 41.1936 40.8401 41.1936 61.5426 -20.072 40.8401 -20.072 19.7523 GPRESSAVG: 48323000 -7.79231 39.2955 41.4624 42.1275 59.9414 -21.7568 40.4835 -19.8259 19.244 TIMING: 48323000 CPU: 93400.3, 0.00976267/step Wall: 93400.3, 0.00976267/step, 4.54778 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48323000 1933.5433 10376.9259 6911.2849 101.3136 -81173.3984 526.8610 0.0000 0.0000 24289.6171 -37033.8526 308.6756 -61323.4697 -36863.3577 310.0011 -86.1136 -62.3152 350041.0963 24.6823 23.7977 PRESSURE: 48323500 -219.946 42.7745 -275.297 42.7745 -149.274 88.7427 -275.297 88.7427 159.042 GPRESSURE: 48323500 -115.412 54.2547 -368.444 -85.602 -137.329 76.956 45.2585 -33.6801 105.156 PRESSAVG: 48323500 -54.5413 12.1609 33.0345 12.1609 74.7417 8.32373 33.0345 8.32373 -20.2042 GPRESSAVG: 48323500 -55.6333 12.7766 30.6864 12.4333 75.4606 9.82665 33.9037 7.20393 -20.1662 TIMING: 48323500 CPU: 93405.1, 0.00967163/step Wall: 93405.1, 0.00967163/step, 4.50402 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48323500 1920.0827 10389.1983 6915.8833 100.1524 -81356.1648 578.7464 0.0000 0.0000 24581.2910 -36870.8107 312.3822 -61452.1018 -36699.1528 310.1065 -70.0593 -49.1949 349320.2689 -0.0013 -0.1129 PRESSURE: 48324000 357.096 190.957 -13.4788 190.957 -165.28 -44.1824 -13.4788 -44.1824 465.173 GPRESSURE: 48324000 311.47 36.2985 81.9056 131.767 -83.5066 75.5758 12.2024 -54.0596 459.116 PRESSAVG: 48324000 -45.7615 70.8499 1.95331 70.8499 25.9957 -30.4285 1.95331 -30.4285 -0.114163 GPRESSAVG: 48324000 -45.4236 69.5802 0.993239 71.755 27.4888 -32.1561 0.363713 -30.3443 0.030279 TIMING: 48324000 CPU: 93410, 0.00968466/step Wall: 93410, 0.00968466/step, 4.50875 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48324000 1898.1785 10583.0991 6926.3972 79.9059 -81675.9835 652.8146 0.0000 0.0000 24429.2348 -37106.3534 310.4499 -61535.5883 -36929.6805 309.4412 218.9966 229.0266 348441.7586 -6.6267 -5.9682 LDB: ============= START OF LOAD BALANCING ============== 93413.1 LDB: ============== END OF LOAD BALANCING =============== 93413.1 LDB: =============== DONE WITH MIGRATION ================ 93413.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93413.5 LDB: Largest compute 2503 load 0.041552 is 12.5% of average load 0.332762 LDB: Average compute 0.012489 is 3.8% of average load 0.332762 LDB: TIME 93413.5 LOAD: AVG 0.332762 MAX 0.373338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93413.5 LOAD: AVG 0.332762 MAX 0.373338 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93413.5 LOAD: AVG 0.332762 MAX 0.351513 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93413.5 LDB: =============== DONE WITH MIGRATION ================ 93413.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48324500 -204.832 -41.4938 -60.3417 -41.4938 185.57 -1.00077 -60.3417 -1.00077 273.152 GPRESSURE: 48324500 -205.803 8.41396 102.991 123.945 161.565 75.9021 -129.81 -40.2777 385.77 PRESSAVG: 48324500 -34.563 38.1778 -2.00036 38.1778 82.2567 33.1946 -2.00036 33.1946 5.40087 GPRESSAVG: 48324500 -32.8979 38.0965 -1.63104 35.4751 81.9458 32.9658 -2.56454 34.832 4.40503 TIMING: 48324500 CPU: 93414.8, 0.00975692/step Wall: 93414.8, 0.00975692/step, 4.54103 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48324500 1867.4311 10473.0747 6891.7334 78.8285 -81269.2352 439.7060 0.0000 0.0000 24278.0171 -37240.4444 308.5282 -61518.4615 -37060.8162 309.8210 84.6300 113.8439 349867.8861 17.6982 17.8176 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 -301.866 -333.121 -288.113 -333.121 121.248 -26.1753 -288.113 -26.1753 -248.679 GPRESSURE: 48325000 -274.507 -284.111 -185.773 -381.658 78.7997 78.4142 -290.764 45.5634 -146.161 PRESSAVG: 48325000 -75.4396 -15.6882 42.6761 -15.6882 16.7724 4.83301 42.6761 4.83301 27.4315 GPRESSAVG: 48325000 -76.5811 -14.1363 43.6766 -14.426 15.6194 6.18552 41.8093 5.50155 27.189 TIMING: 48325000 CPU: 93419.7, 0.00974277/step Wall: 93419.7, 0.00974277/step, 4.5331 hours remaining, 3952.265625 MB of memory 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 1860.7465 10504.9279 6906.1887 86.4495 -81244.9890 384.1822 0.0000 0.0000 24128.7483 -37373.7461 306.6313 -61502.4944 -37184.0343 309.0387 -143.0990 -113.9562 349810.4978 -10.4119 -11.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48325000 PRESSURE: 48325500 -781.36 -74.9336 -50.1726 -74.9336 -910.704 81.8903 -50.1726 81.8903 -551.519 GPRESSURE: 48325500 -700.3 -69.9921 -122.497 65.5579 -860.875 272.546 127.786 59.0157 -561.714 PRESSAVG: 48325500 -29.9631 14.6501 -15.293 14.6501 34.9318 46.4321 -15.293 46.4321 13.3775 GPRESSAVG: 48325500 -29.2766 13.0637 -15.0131 14.7508 34.6815 46.0643 -13.866 46.6031 12.6696 TIMING: 48325500 CPU: 93424.6, 0.00976157/step Wall: 93424.6, 0.00976157/step, 4.54048 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48325500 1924.0801 10429.4498 6938.3656 91.3259 -81317.1694 390.6442 0.0000 0.0000 24385.8490 -37157.4549 309.8985 -61543.3039 -36967.5938 309.6323 -747.8611 -707.6297 349655.6493 6.1154 6.0249 LDB: ============= START OF LOAD BALANCING ============== 93428.7 LDB: ============== END OF LOAD BALANCING =============== 93428.7 LDB: =============== DONE WITH MIGRATION ================ 93428.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93429.1 LDB: Largest compute 2463 load 0.043615 is 13.2% of average load 0.331342 LDB: Average compute 0.012481 is 3.8% of average load 0.331342 LDB: TIME 93429.1 LOAD: AVG 0.331342 MAX 0.370393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93429.1 LOAD: AVG 0.331342 MAX 0.370393 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93429.1 LOAD: AVG 0.331342 MAX 0.351036 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93429.1 LDB: =============== DONE WITH MIGRATION ================ 93429.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48326000 42.7729 -3.59593 -57.8745 -3.59593 77.6204 108.903 -57.8745 108.903 383.145 GPRESSURE: 48326000 191.456 -88.8631 -89.604 -72.3596 58.5841 14.1091 46.429 10.7578 276.363 PRESSAVG: 48326000 6.31231 47.3209 -8.87922 47.3209 -25.7184 44.675 -8.87922 44.675 6.13762 GPRESSAVG: 48326000 7.31733 50.0896 -8.31038 46.5163 -26.0577 45.9486 -10.8011 45.1065 5.7947 TIMING: 48326000 CPU: 93429.5, 0.0097431/step Wall: 93429.5, 0.0097431/step, 4.53054 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48326000 1992.1130 10428.3027 6985.0835 77.1513 -81331.4986 534.8191 0.0000 0.0000 24539.7824 -36774.2466 311.8547 -61314.0290 -36595.1026 310.0340 167.8460 175.4679 349222.1145 -4.4228 -4.3152 PRESSURE: 48326500 -89.5993 98.6338 31.2798 98.6338 503.388 -222.296 31.2798 -222.296 70.6001 GPRESSURE: 48326500 -58.4929 24.261 57.2052 44.2401 561.67 -317.666 95.7851 -268.974 58.1288 PRESSAVG: 48326500 -21.2928 3.60779 -47.5568 3.60779 58.672 32.544 -47.5568 32.544 30.7368 GPRESSAVG: 48326500 -20.875 2.06695 -47.1175 5.3314 58.5251 34.3483 -48.1977 33.6112 31.5072 TIMING: 48326500 CPU: 93434.3, 0.00969142/step Wall: 93434.3, 0.00969142/step, 4.50517 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48326500 1930.7209 10466.9275 6991.3008 86.9056 -81295.2402 680.7993 0.0000 0.0000 24393.3917 -36745.1946 309.9944 -61138.5862 -36568.6759 311.7460 161.4629 187.1021 350195.6940 22.7053 23.0524 PRESSURE: 48327000 -336.298 141.022 228.848 141.022 -276.501 29.4732 228.848 29.4732 154.594 GPRESSURE: 48327000 -226.063 -34.657 304.373 278.911 -250.702 190.045 53.9308 -4.29857 62.0779 PRESSAVG: 48327000 -64.9456 14.6788 65.2737 14.6788 63.7089 6.96245 65.2737 6.96245 21.6398 GPRESSAVG: 48327000 -63.0399 16.1649 67.0875 12.7294 64.1054 6.70757 65.6783 6.84337 20.5074 TIMING: 48327000 CPU: 93439.2, 0.00971748/step Wall: 93439.2, 0.00971748/step, 4.51593 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48327000 1897.8126 10442.1634 6915.6838 87.0743 -81164.1881 362.1727 0.0000 0.0000 24416.8849 -37042.3964 310.2930 -61459.2813 -36865.1618 310.5648 -152.7348 -138.2291 350626.4139 6.8010 7.1909 LDB: ============= START OF LOAD BALANCING ============== 93444.3 LDB: ============== END OF LOAD BALANCING =============== 93444.3 LDB: =============== DONE WITH MIGRATION ================ 93444.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93444.7 LDB: Largest compute 2527 load 0.045829 is 13.9% of average load 0.330235 LDB: Average compute 0.012451 is 3.8% of average load 0.330235 LDB: TIME 93444.7 LOAD: AVG 0.330235 MAX 0.357947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93444.7 LOAD: AVG 0.330235 MAX 0.357947 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93444.7 LOAD: AVG 0.330235 MAX 0.348846 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93444.7 LDB: =============== DONE WITH MIGRATION ================ 93444.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48327500 42.2274 131.677 -59.0915 131.677 -506.325 359.593 -59.0915 359.593 69.9198 GPRESSURE: 48327500 33.6435 135.48 -45.7026 99.8896 -547.288 380.943 -11.1138 259.963 171.077 PRESSAVG: 48327500 26.7494 -43.4135 31.5153 -43.4135 -53.0274 7.49786 31.5153 7.49786 -11.0409 GPRESSAVG: 48327500 27.6781 -42.7529 33.0626 -41.7297 -51.4901 6.5466 29.2335 5.54211 -11.1758 TIMING: 48327500 CPU: 93444, 0.00974795/step Wall: 93444, 0.00974795/step, 4.52873 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48327500 1842.4455 10430.5147 6953.3045 85.0041 -81342.6437 570.7173 0.0000 0.0000 24440.0367 -37020.6209 310.5872 -61460.6576 -36844.4310 309.6501 -131.3926 -114.1892 351638.0637 -12.4396 -11.6626 PRESSURE: 48328000 236.102 276.492 -140.622 276.492 319.133 -21.8533 -140.622 -21.8533 -261.503 GPRESSURE: 48328000 202.689 279.666 -133.692 204.967 459.016 -263.145 -155.871 60.6361 -327.339 PRESSAVG: 48328000 59.7417 -1.82249 -5.29562 -1.82249 -24.9439 55.4722 -5.29562 55.4722 20.8582 GPRESSAVG: 48328000 60.8778 -4.17768 -5.37865 -0.759107 -25.6475 55.7256 -6.76068 55.8119 21.8465 TIMING: 48328000 CPU: 93448.9, 0.00964093/step Wall: 93448.9, 0.00964093/step, 4.47768 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48328000 1855.5535 10375.6778 6910.2962 90.7722 -81610.3723 807.6337 0.0000 0.0000 24513.5437 -37056.8952 311.5213 -61570.4389 -36875.3481 309.8418 97.9106 111.4551 351069.4835 18.5520 19.0256 PRESSURE: 48328500 -172.241 86.9333 25.1952 86.9333 -282.298 52.7901 25.1952 52.7901 -260.055 GPRESSURE: 48328500 -178.127 169.166 80.8339 137.69 -193.498 24.9111 -2.56171 -40.3482 -317.757 PRESSAVG: 48328500 15.4913 30.4207 -9.71575 30.4207 -0.645597 32.6336 -9.71575 32.6336 25.5188 GPRESSAVG: 48328500 17.2544 32.3553 -11.9787 28.8824 -0.175909 31.8197 -10.6116 31.3416 24.7495 TIMING: 48328500 CPU: 93453.7, 0.00968222/step Wall: 93453.7, 0.00968222/step, 4.49551 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48328500 1956.3110 10411.9777 6879.5306 101.6777 -81369.7847 522.8999 0.0000 0.0000 24283.4404 -37213.9475 308.5971 -61497.3878 -37039.1324 309.7264 -238.1979 -229.7937 349586.2481 13.4548 13.9427 LDB: ============= START OF LOAD BALANCING ============== 93459.8 LDB: ============== END OF LOAD BALANCING =============== 93459.8 LDB: =============== DONE WITH MIGRATION ================ 93459.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93460.1 LDB: Largest compute 100 load 0.043685 is 13.1% of average load 0.332653 LDB: Average compute 0.012498 is 3.8% of average load 0.332653 LDB: TIME 93460.2 LOAD: AVG 0.332653 MAX 0.362079 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93460.2 LOAD: AVG 0.332653 MAX 0.362079 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93460.2 LOAD: AVG 0.332653 MAX 0.352451 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93460.2 LDB: =============== DONE WITH MIGRATION ================ 93460.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48329000 -356.212 84.201 -176.665 84.201 -164.859 -102.903 -176.665 -102.903 -411.345 GPRESSURE: 48329000 -346.675 -7.7715 -66.1209 132.61 -69.0024 -116.446 -175.502 -48.1313 -467.755 PRESSAVG: 48329000 -41.4938 25.5025 -3.41111 25.5025 70.7839 30.3204 -3.41111 30.3204 8.33497 GPRESSAVG: 48329000 -40.7571 24.7315 -5.4195 28.3708 72.2856 29.728 -3.18864 30.9925 6.69303 TIMING: 48329000 CPU: 93458.5, 0.00970018/step Wall: 93458.5, 0.00970018/step, 4.5025 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48329000 1905.6432 10482.1633 6926.3986 86.7453 -81092.3844 351.6064 0.0000 0.0000 24351.8572 -36987.9704 309.4666 -61339.8276 -36816.1453 310.0834 -310.8054 -294.4777 349810.0442 12.5417 12.7405 PRESSURE: 48329500 -458.483 -16.7606 80.7941 -16.7606 -104.842 247.064 80.7941 247.064 132.035 GPRESSURE: 48329500 -324.985 22.1939 114.737 228.031 -58.4401 240.428 -103.068 42.0717 8.83008 PRESSAVG: 48329500 -60.4849 46.3099 40.9526 46.3099 47.2381 -22.7955 40.9526 -22.7955 30.8495 GPRESSAVG: 48329500 -62.9895 48.15 40.8633 47.7935 44.7036 -21.5706 42.8704 -21.8902 30.7197 TIMING: 48329500 CPU: 93463.4, 0.00966271/step Wall: 93463.4, 0.00966271/step, 4.48377 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48329500 1847.3085 10438.0689 6887.5606 86.3723 -81443.2070 660.0733 0.0000 0.0000 24232.1470 -37291.6763 307.9453 -61523.8234 -37113.1011 309.7639 -143.7631 -124.8651 350384.4145 5.8675 4.1446 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 -266.781 -224.019 -238.41 -224.019 183.863 219.16 -238.41 219.16 199.571 GPRESSURE: 48330000 -277.129 -88.3908 -135.308 -223.972 333.898 185.439 9.72835 185.423 123.215 PRESSAVG: 48330000 -87.9301 40.4987 50.9052 40.4987 92.6949 21.6503 50.9052 21.6503 14.3471 GPRESSAVG: 48330000 -88.5127 38.4388 52.4801 40.0105 93.6324 21.3918 50.1202 20.5886 13.8779 TIMING: 48330000 CPU: 93468.3, 0.00984727/step Wall: 93468.3, 0.00984727/step, 4.56804 hours remaining, 3952.265625 MB of memory 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 1890.5091 10434.1658 6924.5989 90.4003 -81652.9469 602.7401 0.0000 0.0000 24433.2182 -37277.3145 310.5005 -61710.5326 -37102.6585 309.3521 38.8845 59.9945 348789.7326 6.3706 6.3325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48330000 PRESSURE: 48330500 251.987 -223.524 96.7536 -223.524 -18.1329 -499.378 96.7536 -499.378 -83.7794 GPRESSURE: 48330500 284.505 -162.058 -74.6458 -62.2256 -39.3075 -464.498 52.1812 -521.607 -88.8007 PRESSAVG: 48330500 -16.8627 12.0897 -25.1335 12.0897 -2.05223 -2.29104 -25.1335 -2.29104 -11.0699 GPRESSAVG: 48330500 -16.562 14.0641 -25.8404 12.2555 -2.51187 -1.39923 -25.027 -1.56704 -11.1134 TIMING: 48330500 CPU: 93473.1, 0.00969079/step Wall: 93473.1, 0.00969079/step, 4.4941 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48330500 1927.4679 10441.7142 6893.3647 87.2601 -81477.2542 673.3281 0.0000 0.0000 24426.6890 -37027.4302 310.4175 -61454.1192 -36849.6008 309.8049 50.0248 52.1322 349496.7399 -9.9950 -10.0624 LDB: ============= START OF LOAD BALANCING ============== 93475.3 LDB: ============== END OF LOAD BALANCING =============== 93475.3 LDB: =============== DONE WITH MIGRATION ================ 93475.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93475.7 LDB: Largest compute 100 load 0.046377 is 14.0% of average load 0.331648 LDB: Average compute 0.012488 is 3.8% of average load 0.331648 LDB: TIME 93475.7 LOAD: AVG 0.331648 MAX 0.358247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93475.7 LOAD: AVG 0.331648 MAX 0.358247 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93475.7 LOAD: AVG 0.331648 MAX 0.351328 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93475.7 LDB: =============== DONE WITH MIGRATION ================ 93475.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48331000 -452.475 123.486 128.886 123.486 -711.649 -35.3007 128.886 -35.3007 -524.011 GPRESSURE: 48331000 -549.026 56.2392 150.431 141.115 -605.699 -23.2003 -17.2751 36.8389 -493.63 PRESSAVG: 48331000 7.55561 31.8791 1.89824 31.8791 46.2609 -50.6768 1.89824 -50.6768 16.1812 GPRESSAVG: 48331000 6.68569 30.6905 1.83548 30.5594 47.3463 -49.8021 0.614044 -50.4588 15.4314 TIMING: 48331000 CPU: 93478, 0.00972319/step Wall: 93478, 0.00972319/step, 4.50778 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48331000 1990.2357 10483.0241 6905.1344 93.5265 -81240.2073 259.6360 0.0000 0.0000 24313.4985 -37195.1520 308.9791 -61508.6506 -37015.1956 310.7282 -562.7117 -549.4517 349045.8151 23.3326 23.1544 PRESSURE: 48331500 193.368 -89.4663 205.812 -89.4663 -331.266 55.3461 205.812 55.3461 -154.102 GPRESSURE: 48331500 192.425 6.94943 131.283 -42.8931 -351.695 118.309 24.5018 194.255 -83.8865 PRESSAVG: 48331500 -60.7559 52.0968 99.9247 52.0968 -31.9256 -32.4366 99.9247 -32.4366 -5.84092 GPRESSAVG: 48331500 -61.9919 52.0941 98.5573 53.6027 -31.1412 -34.7577 100.271 -32.4783 -5.13549 TIMING: 48331500 CPU: 93482.9, 0.00971063/step Wall: 93482.9, 0.00971063/step, 4.50061 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48331500 1900.0892 10441.8379 6961.6691 89.3067 -81181.5571 390.0918 0.0000 0.0000 24346.8050 -37051.7573 309.4024 -61398.5624 -36878.3778 310.3049 -97.3332 -81.0523 350674.5693 -32.8408 -32.7562 PRESSURE: 48332000 -313.708 -128.109 -285.209 -128.109 -190.399 -49.9816 -285.209 -49.9816 -281.327 GPRESSURE: 48332000 -185.345 -24.0423 -270 -48.2977 -309.16 -44.5527 -227.32 -121.257 -249.931 PRESSAVG: 48332000 -86.1715 -20.8901 51.7596 -20.8901 86.5439 -53.199 51.7596 -53.199 28.5983 GPRESSAVG: 48332000 -85.0891 -21.2387 52.7663 -22.7651 87.2025 -50.6329 53.4676 -52.4766 30.1215 TIMING: 48332000 CPU: 93487.7, 0.00971543/step Wall: 93487.7, 0.00971543/step, 4.50148 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48332000 1873.0611 10305.1747 6959.7664 103.1860 -81243.3670 499.0166 0.0000 0.0000 24470.0307 -37033.1315 310.9683 -61503.1622 -36853.6942 310.2719 -261.8112 -248.1451 350962.3361 9.6569 10.7450 LDB: ============= START OF LOAD BALANCING ============== 93490.9 LDB: ============== END OF LOAD BALANCING =============== 93490.9 LDB: =============== DONE WITH MIGRATION ================ 93490.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93491.3 LDB: Largest compute 2527 load 0.047163 is 14.3% of average load 0.330186 LDB: Average compute 0.012482 is 3.8% of average load 0.330186 LDB: TIME 93491.3 LOAD: AVG 0.330186 MAX 0.354651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93491.3 LOAD: AVG 0.330186 MAX 0.354651 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93491.3 LOAD: AVG 0.330186 MAX 0.349107 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93491.3 LDB: =============== DONE WITH MIGRATION ================ 93491.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48332500 -217.917 -6.41378 133.279 -6.41378 211.815 -169.558 133.279 -169.558 151.703 GPRESSURE: 48332500 -116.873 51.3133 147.191 44.1295 96.1088 -151.15 137.418 49.7135 224.843 PRESSAVG: 48332500 -79.6334 -14.935 2.1671 -14.935 98.8154 -13.514 2.1671 -13.514 3.65395 GPRESSAVG: 48332500 -78.1875 -13.5677 1.33517 -14.0159 97.0357 -14.4228 4.10479 -13.5467 3.05682 TIMING: 48332500 CPU: 93492.6, 0.00976632/step Wall: 93492.6, 0.00976632/step, 4.52371 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48332500 1893.3613 10422.8528 6850.7851 85.0589 -81201.1333 296.8011 0.0000 0.0000 24586.9623 -37065.3118 312.4543 -61652.2741 -36887.3743 309.8516 48.5337 68.0263 348957.7998 7.6120 7.3017 PRESSURE: 48333000 844.183 51.7805 107.619 51.7805 69.075 -19.2081 107.619 -19.2081 379.539 GPRESSURE: 48333000 833.428 177.074 88.2364 49.7231 82.1223 35.241 47.9203 -73.6528 460.851 PRESSAVG: 48333000 -68.8717 14.0987 28.2624 14.0987 111.84 -21.3794 28.2624 -21.3794 8.11699 GPRESSAVG: 48333000 -69.8753 13.2984 28.3147 14.955 111.392 -21.4116 29.3255 -19.8016 10.4208 TIMING: 48333000 CPU: 93497.5, 0.00976103/step Wall: 93497.5, 0.00976103/step, 4.5199 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48333000 1913.5969 10443.5176 6917.7834 80.3302 -81338.3346 941.6848 0.0000 0.0000 24296.1619 -36745.2598 308.7588 -61041.4217 -36553.3130 310.8563 430.9325 458.8004 350341.2144 17.0284 17.3124 PRESSURE: 48333500 76.967 179.246 -264.77 179.246 199.082 227.19 -264.77 227.19 -191.416 GPRESSURE: 48333500 27.2641 142.296 -260.826 61.5741 284.154 114.552 -178.605 295.649 -135.127 PRESSAVG: 48333500 -23.8096 23.4778 9.19127 23.4778 46.5046 -11.6602 9.19127 -11.6602 12.4187 GPRESSAVG: 48333500 -23.6621 23.1439 8.08262 22.4208 47.5001 -13.2809 7.76471 -10.7256 13.8025 TIMING: 48333500 CPU: 93502.4, 0.00977651/step Wall: 93502.4, 0.00977651/step, 4.52571 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48333500 1944.5613 10666.1599 6925.9146 90.8431 -81579.7900 827.2868 0.0000 0.0000 24515.8149 -36609.2094 311.5502 -61125.0243 -36438.1898 311.2439 28.2111 58.7639 350304.4817 11.7046 12.5469 LDB: ============= START OF LOAD BALANCING ============== 93506.5 LDB: ============== END OF LOAD BALANCING =============== 93506.5 LDB: =============== DONE WITH MIGRATION ================ 93506.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93506.9 LDB: Largest compute 2527 load 0.045777 is 13.9% of average load 0.330044 LDB: Average compute 0.012473 is 3.8% of average load 0.330044 LDB: TIME 93506.9 LOAD: AVG 0.330044 MAX 0.353772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93506.9 LOAD: AVG 0.330044 MAX 0.353772 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93506.9 LOAD: AVG 0.330044 MAX 0.349674 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93506.9 LDB: =============== DONE WITH MIGRATION ================ 93506.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48334000 159.71 -54.5973 -431.239 -54.5973 -168.64 282.89 -431.239 282.89 500.617 GPRESSURE: 48334000 284.554 91.7578 -338.423 80.7732 -84.1886 200.1 -356.23 41.3324 406.49 PRESSAVG: 48334000 -113.437 26.1959 -38.8986 26.1959 47.0345 32.3493 -38.8986 32.3493 24.145 GPRESSAVG: 48334000 -111.414 26.4329 -36.5249 28.673 46.5182 31.7576 -38.0827 31.7635 23.6646 TIMING: 48334000 CPU: 93507.3, 0.00978739/step Wall: 93507.3, 0.00978739/step, 4.52939 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48334000 1889.9494 10586.9366 6924.9107 89.8446 -81558.4569 692.1247 0.0000 0.0000 24418.7613 -36955.9296 310.3168 -61374.6909 -36777.3234 311.1462 163.8960 202.2854 349801.7693 -14.0859 -13.7438 PRESSURE: 48334500 195.158 289.975 -130.194 289.975 159.849 -225.163 -130.194 -225.163 -575.471 GPRESSURE: 48334500 175.819 87.0982 -154.091 227.998 145.876 -168.947 42.4457 -223.144 -445.247 PRESSAVG: 48334500 -67.7496 39.8969 -61.6234 39.8969 85.1588 28.8583 -61.6234 28.8583 1.68933 GPRESSAVG: 48334500 -68.1742 38.8384 -63.5926 38.8415 86.1708 27.878 -61.7479 27.8029 2.83929 TIMING: 48334500 CPU: 93512.1, 0.00969277/step Wall: 93512.1, 0.00969277/step, 4.48425 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48334500 1900.3254 10502.9427 6935.8293 93.0640 -81458.2545 466.4813 0.0000 0.0000 24267.7211 -37291.8909 308.3974 -61559.6120 -37121.7615 309.7373 -73.4878 -41.1837 349345.5370 6.3662 6.9453 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 -389.165 -220.28 6.6854 -220.28 -8.10429 292.058 6.6854 292.058 -22.8342 GPRESSURE: 48335000 -336.801 -82.2284 4.97629 -228.815 -2.82101 237.063 -90.8469 395.672 2.4785 PRESSAVG: 48335000 -54.002 -12.8813 -24.2226 -12.8813 9.57842 67.2234 -24.2226 67.2234 -20.4492 GPRESSAVG: 48335000 -53.2889 -12.083 -22.8463 -11.8721 10.865 68.153 -26.5441 66.6668 -19.9225 TIMING: 48335000 CPU: 93517, 0.00971629/step Wall: 93517, 0.00971629/step, 4.49379 hours remaining, 3952.265625 MB of memory 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 1867.6255 10437.7735 6877.6011 87.9940 -81729.9322 679.7237 0.0000 0.0000 24275.1688 -37504.0456 308.4920 -61779.2144 -37322.8117 308.8842 -140.0345 -112.3811 349226.1251 -21.6243 -20.7821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48335000 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 ============== 93522.5 LDB: Largest compute 2527 load 0.049524 is 15.1% of average load 0.328865 LDB: Average compute 0.012439 is 3.8% of average load 0.328865 LDB: TIME 93522.5 LOAD: AVG 0.328865 MAX 0.353214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93522.5 LOAD: AVG 0.328865 MAX 0.353214 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93522.5 LOAD: AVG 0.328865 MAX 0.347015 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93522.5 LDB: =============== DONE WITH MIGRATION ================ 93522.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48335500 699.987 72.5058 -61.274 72.5058 191.426 156.682 -61.274 156.682 483.28 GPRESSURE: 48335500 687.789 -142.265 -61.7424 -0.836963 200.018 88.4218 -110.759 -2.76689 599.219 PRESSAVG: 48335500 -33.0183 -4.2219 -14.9558 -4.2219 19.8245 15.273 -14.9558 15.273 7.58906 GPRESSAVG: 48335500 -32.1488 -2.89022 -15.6669 -2.69416 19.567 14.8964 -14.5999 13.2538 8.44822 TIMING: 48335500 CPU: 93521.8, 0.00974891/step Wall: 93521.8, 0.00974891/step, 4.50752 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48335500 1879.5052 10404.7480 6950.2362 80.4120 -81514.5229 654.9938 0.0000 0.0000 24214.1418 -37330.4859 307.7165 -61544.6277 -37155.9536 309.1133 458.2311 495.6752 350652.6317 -1.8682 -1.3778 PRESSURE: 48336000 -49.7479 58.0971 -323.852 58.0971 -359.617 354.981 -323.852 354.981 25.6012 GPRESSURE: 48336000 -103.193 48.651 -267.47 -96.0519 -207.421 425.463 -299.119 250.126 -18.7595 PRESSAVG: 48336000 -80.0347 31.7191 -52.616 31.7191 66.5037 66.0952 -52.616 66.0952 -14.2265 GPRESSAVG: 48336000 -78.0894 32.4744 -53.1299 31.8076 66.565 65.8668 -50.498 65.5272 -12.9046 TIMING: 48336000 CPU: 93526.7, 0.00966757/step Wall: 93526.7, 0.00966757/step, 4.46857 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48336000 1905.2227 10482.8468 6903.8472 88.1184 -81235.3899 495.2628 0.0000 0.0000 24472.5146 -36887.5774 310.9999 -61360.0921 -36713.6773 310.4697 -127.9211 -109.7911 349750.5866 -9.2525 -8.1430 PRESSURE: 48336500 -609.348 172.229 19.1598 172.229 -43.2635 -13.3611 19.1598 -13.3611 -622.589 GPRESSURE: 48336500 -619.445 132.171 104.899 243.548 19.3127 65.4581 316.051 162.185 -648.612 PRESSAVG: 48336500 -28.8745 0.0655285 6.22704 0.0655285 69.3746 42.4437 6.22704 42.4437 -14.6477 GPRESSAVG: 48336500 -29.0273 0.450275 8.4835 0.46751 68.8498 44.3288 4.75692 43.989 -15.2048 TIMING: 48336500 CPU: 93531.5, 0.00973482/step Wall: 93531.5, 0.00973482/step, 4.4983 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48336500 1904.7712 10400.4627 6983.3651 86.2096 -81207.7299 495.9909 0.0000 0.0000 24398.3504 -36938.5801 310.0574 -61336.9305 -36760.3791 310.8656 -425.0667 -416.2483 349874.3453 8.6174 8.2059 LDB: ============= START OF LOAD BALANCING ============== 93537.6 LDB: ============== END OF LOAD BALANCING =============== 93537.6 LDB: =============== DONE WITH MIGRATION ================ 93537.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93538 LDB: Largest compute 2528 load 0.044696 is 13.6% of average load 0.328504 LDB: Average compute 0.012406 is 3.8% of average load 0.328504 LDB: TIME 93538 LOAD: AVG 0.328504 MAX 0.354234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93538 LOAD: AVG 0.328504 MAX 0.354234 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93538 LOAD: AVG 0.328504 MAX 0.347955 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93538 LDB: =============== DONE WITH MIGRATION ================ 93538 Info: useSync: 1 useProxySync: 0 PRESSURE: 48337000 14.8746 77.19 -131.325 77.19 -0.926778 44.5052 -131.325 44.5052 -265.835 GPRESSURE: 48337000 26.1882 94.9219 -144.539 -117.334 -6.4992 148.086 -12.855 163.149 -237.658 PRESSAVG: 48337000 -8.96213 23.4333 -29.0936 23.4333 32.6479 3.18345 -29.0936 3.18345 -14.1219 GPRESSAVG: 48337000 -9.89352 22.3524 -32.4606 21.3552 32.9786 2.22501 -28.0057 5.32101 -13.848 TIMING: 48337000 CPU: 93536.4, 0.0097196/step Wall: 93536.4, 0.0097196/step, 4.48991 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48337000 1938.5130 10415.9473 6960.6619 97.0408 -81238.0499 514.9408 0.0000 0.0000 24482.8216 -36828.1245 311.1309 -61310.9460 -36656.2211 310.6688 -83.9625 -72.6563 350649.4497 3.1880 3.0790 PRESSURE: 48337500 687.263 -48.7349 41.6863 -48.7349 804.526 15.0736 41.6863 15.0736 -188.661 GPRESSURE: 48337500 568.934 24.6534 27.9918 -113.573 836.198 23.2818 -21.2684 -65.6246 -71.2964 PRESSAVG: 48337500 16.2592 11.3335 -53.7527 11.3335 -28.5706 -13.6038 -53.7527 -13.6038 6.04297 GPRESSAVG: 48337500 18.2155 11.9851 -53.6783 11.9542 -29.0049 -13.661 -52.922 -12.0982 6.21839 TIMING: 48337500 CPU: 93541.3, 0.00973708/step Wall: 93541.3, 0.00973708/step, 4.49664 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48337500 1906.8586 10458.8581 6852.7875 80.6475 -81557.4402 654.0821 0.0000 0.0000 24372.8755 -37231.3309 309.7337 -61604.2064 -37050.7196 310.5345 434.3761 444.6117 349405.2433 -2.0895 -1.5237 PRESSURE: 48338000 528.514 -115.323 2.83857 -115.323 -61.8246 313.711 2.83857 313.711 254.084 GPRESSURE: 48338000 436.536 -116.546 8.16101 -82.7964 55.5694 361.752 -122.283 202.841 308.986 PRESSAVG: 48338000 -3.03273 32.393 -39.5836 32.393 -3.92617 31.0429 -39.5836 31.0429 -11.5969 GPRESSAVG: 48338000 -3.51629 31.342 -40.8686 32.0807 -1.4458 30.6989 -41.0114 30.0507 -12.439 TIMING: 48338000 CPU: 93546.1, 0.00970068/step Wall: 93546.1, 0.00970069/step, 4.47848 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48338000 1848.3175 10561.1516 6956.4377 93.9322 -81527.1580 648.1139 0.0000 0.0000 24544.2843 -36874.9209 311.9120 -61419.2052 -36695.7915 309.3876 240.2578 267.0306 349216.7361 -6.1853 -5.8004 PRESSURE: 48338500 323.315 79.4153 30.1458 79.4153 570.118 -187.205 30.1458 -187.205 -348.106 GPRESSURE: 48338500 408.402 -9.21937 166.05 131.573 525.791 -78.8999 -188.348 -210.15 -347.4 PRESSAVG: 48338500 -34.2579 -7.60756 1.00366 -7.60756 52.4982 6.59573 1.00366 6.59573 -2.6034 GPRESSAVG: 48338500 -33.0311 -8.43735 1.44989 -4.3225 50.1083 6.22971 1.63971 6.80786 -1.33831 TIMING: 48338500 CPU: 93551, 0.00971978/step Wall: 93551, 0.00971978/step, 4.48595 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48338500 1840.4837 10521.6367 6882.1918 108.6405 -81497.6809 594.3304 0.0000 0.0000 24675.8249 -36874.5729 313.5836 -61550.3978 -36694.4549 311.4988 181.7758 195.5981 348714.4187 5.2123 5.2463 LDB: ============= START OF LOAD BALANCING ============== 93553.2 LDB: ============== END OF LOAD BALANCING =============== 93553.2 LDB: =============== DONE WITH MIGRATION ================ 93553.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93553.6 LDB: Largest compute 2528 load 0.044118 is 13.4% of average load 0.329840 LDB: Average compute 0.012462 is 3.8% of average load 0.329840 LDB: TIME 93553.6 LOAD: AVG 0.32984 MAX 0.354442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93553.6 LOAD: AVG 0.32984 MAX 0.354442 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93553.6 LOAD: AVG 0.32984 MAX 0.34924 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93553.6 LDB: =============== DONE WITH MIGRATION ================ 93553.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48339000 -210.232 -263.306 0.232021 -263.306 -10.2007 121.735 0.232021 121.735 353.601 GPRESSURE: 48339000 -180.414 -238.856 -130.084 -137.634 39.6796 136.78 -9.69859 182.48 316.301 PRESSAVG: 48339000 41.262 -57.6644 64.3969 -57.6644 7.26329 -16.6249 64.3969 -16.6249 40.1686 GPRESSAVG: 48339000 41.643 -57.3525 64.1188 -58.7556 6.42785 -16.5866 65.9225 -15.9053 39.1411 TIMING: 48339000 CPU: 93555.9, 0.00977211/step Wall: 93555.9, 0.00977211/step, 4.50874 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48339000 1825.5823 10428.1973 6912.0548 88.6357 -81558.5846 608.9410 0.0000 0.0000 24343.6465 -37351.5270 309.3622 -61695.1735 -37178.6794 309.2319 44.3891 58.5225 350950.7912 29.5646 29.0706 PRESSURE: 48339500 -12.7112 -70.4962 259.867 -70.4962 142.145 107.553 259.867 107.553 126.871 GPRESSURE: 48339500 53.8479 42.666 103.729 -169.042 179.831 155.141 227.211 165.732 125.995 PRESSAVG: 48339500 -29.4519 -34.9031 13.4979 -34.9031 31.3726 17.5158 13.4979 17.5158 -7.37947 GPRESSAVG: 48339500 -27.5341 -34.756 13.0243 -36.644 31.2289 15.725 13.7963 17.4393 -7.3128 TIMING: 48339500 CPU: 93560.7, 0.00972227/step Wall: 93560.7, 0.00972227/step, 4.4844 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48339500 1895.1758 10394.5166 6915.4456 94.2886 -81410.9836 596.5071 0.0000 0.0000 24270.5414 -37244.5085 308.4332 -61515.0498 -37063.0498 308.8392 85.4348 119.8911 349281.8978 -1.8196 -1.2060 WRITING COORDINATES TO DCD FILE AT STEP 48340000 WRITING COORDINATES TO RESTART FILE AT STEP 48340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48340000 387.325 98.6484 136.238 98.6484 -234.522 -25.063 136.238 -25.063 -353.538 GPRESSURE: 48340000 311.398 141.074 226.419 147.635 -137.73 67.9276 197.743 -166.242 -393.372 PRESSAVG: 48340000 -10.8693 -84.2446 -10.2382 -84.2446 -44.9833 -12.2767 -10.2382 -12.2767 -26.6362 GPRESSAVG: 48340000 -10.9606 -85.7931 -10.3284 -82.5858 -43.2962 -12.1292 -10.1477 -13.8468 -25.1928 TIMING: 48340000 CPU: 93565.6, 0.00966772/step Wall: 93565.6, 0.00966772/step, 4.45789 hours remaining, 3952.265625 MB of memory 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 1882.1141 10471.7307 6874.5805 87.9841 -81280.1694 449.3561 0.0000 0.0000 24357.6331 -37156.7708 309.5400 -61514.4039 -36982.9026 309.8680 -66.9117 -73.2348 349719.3611 -27.4963 -26.4832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48340000 WRITING VELOCITIES TO RESTART FILE AT STEP 48340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 93568.7 LDB: ============== END OF LOAD BALANCING =============== 93568.7 LDB: =============== DONE WITH MIGRATION ================ 93568.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93569.1 LDB: Largest compute 2528 load 0.042315 is 12.8% of average load 0.330688 LDB: Average compute 0.012495 is 3.8% of average load 0.330688 LDB: TIME 93569.1 LOAD: AVG 0.330688 MAX 0.366657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93569.1 LOAD: AVG 0.330688 MAX 0.366657 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93569.1 LOAD: AVG 0.330688 MAX 0.350066 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93569.1 LDB: =============== DONE WITH MIGRATION ================ 93569.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48340500 283.346 -56.6669 -220.192 -56.6669 -247.591 -307.86 -220.192 -307.86 696.992 GPRESSURE: 48340500 371.503 186.787 -25.9619 -75.5688 -130.075 -348.791 -348.535 -287.355 543.33 PRESSAVG: 48340500 63.0557 -18.757 -33.225 -18.757 -38.6761 -22.8161 -33.225 -22.8161 7.01278 GPRESSAVG: 48340500 65.2188 -17.504 -33.6997 -18.7557 -37.8469 -22.7099 -35.5859 -23.1506 5.73436 TIMING: 48340500 CPU: 93570.4, 0.00974014/step Wall: 93570.4, 0.00974014/step, 4.48993 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48340500 1863.7346 10368.4112 6817.8463 91.5518 -81403.2331 543.2739 0.0000 0.0000 24565.3718 -37153.0436 312.1799 -61718.4154 -36975.6910 309.6563 244.2492 261.5857 348718.0879 10.4641 11.0354 PRESSURE: 48341000 599.3 -159.617 247.948 -159.617 -434.373 114.04 247.948 114.04 129.945 GPRESSURE: 48341000 499.153 -251.054 279.42 -158.245 -320.186 136.58 145.844 91.9671 189.803 PRESSAVG: 48341000 -60.5261 -1.10729 -20.0531 -1.10729 54.3347 20.7658 -20.0531 20.7658 -9.65949 GPRESSAVG: 48341000 -61.3372 -1.54688 -20.8456 -2.43791 54.7198 22.4333 -19.2343 21.1732 -7.97866 TIMING: 48341000 CPU: 93575.3, 0.00973782/step Wall: 93575.3, 0.00973782/step, 4.48751 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48341000 1877.8542 10314.8974 6896.3218 94.1392 -81544.3674 694.4867 0.0000 0.0000 24418.6704 -37247.9976 310.3156 -61666.6680 -37068.1386 309.8820 98.2908 122.9233 349728.4273 -5.2836 -4.8654 PRESSURE: 48341500 -145.705 135.892 49.2104 135.892 397.867 146.058 49.2104 146.058 654.919 GPRESSURE: 48341500 -34.333 -11.3096 195.628 188.567 314.251 -41.4694 89.1692 120.885 673.25 PRESSAVG: 48341500 -8.62715 -1.19633 20.481 -1.19633 3.34503 -37.9697 20.481 -37.9697 6.23951 GPRESSAVG: 48341500 -10.325 0.10723 19.4537 -3.15543 3.97411 -38.048 21.5261 -37.6956 7.50808 TIMING: 48341500 CPU: 93580.1, 0.00966712/step Wall: 93580.1, 0.00966711/step, 4.45359 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48341500 1854.8335 10344.7385 6908.5443 95.8652 -81563.2338 720.8234 0.0000 0.0000 24417.7064 -37220.7226 310.3034 -61638.4290 -37045.7243 309.5859 302.3604 317.7225 349834.3723 0.3191 0.3857 LDB: ============= START OF LOAD BALANCING ============== 93584.3 LDB: ============== END OF LOAD BALANCING =============== 93584.3 LDB: =============== DONE WITH MIGRATION ================ 93584.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93584.7 LDB: Largest compute 107 load 0.045802 is 13.9% of average load 0.330271 LDB: Average compute 0.012455 is 3.8% of average load 0.330271 LDB: TIME 93584.7 LOAD: AVG 0.330271 MAX 0.353721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93584.7 LOAD: AVG 0.330271 MAX 0.353721 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93584.7 LOAD: AVG 0.330271 MAX 0.348126 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93584.7 LDB: =============== DONE WITH MIGRATION ================ 93584.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48342000 -348.31 591.045 30.8909 591.045 -124.499 198.752 30.8909 198.752 -563 GPRESSURE: 48342000 -262.268 493.428 93.5063 405.656 -252.191 121.392 -83.8926 107.074 -434.246 PRESSAVG: 48342000 -65.7689 -21.9754 -7.39005 -21.9754 51.3376 -1.49212 -7.39005 -1.49212 5.90601 GPRESSAVG: 48342000 -65.2997 -23.2087 -7.82453 -21.2275 51.061 -2.11864 -6.99851 -1.38886 7.08789 TIMING: 48342000 CPU: 93585, 0.0097067/step Wall: 93585, 0.0097067/step, 4.47048 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48342000 1889.1688 10393.0104 6909.7421 99.0297 -81359.8392 438.8330 0.0000 0.0000 24515.6586 -37114.3966 311.5482 -61630.0552 -36924.7362 310.2844 -345.2697 -316.2346 351028.5062 -2.8417 -2.3836 PRESSURE: 48342500 -214.204 66.4731 -393.265 66.4731 95.2343 -404.554 -393.265 -404.554 123.74 GPRESSURE: 48342500 -91.5231 78.3323 -419.523 131.548 112.076 -300.85 -339.55 -282.114 57.8357 PRESSAVG: 48342500 -21.2512 -16.4149 -53.3307 -16.4149 122.551 -65.746 -53.3307 -65.746 26.3863 GPRESSAVG: 48342500 -23.3636 -17.8769 -52.3801 -14.6678 121.936 -67.5584 -54.3516 -64.1181 26.9613 TIMING: 48342500 CPU: 93589.8, 0.00969214/step Wall: 93589.8, 0.00969214/step, 4.46242 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48342500 1944.0512 10292.5403 6842.8694 92.7797 -81601.0240 622.7276 0.0000 0.0000 24553.5045 -37252.5513 312.0291 -61806.0558 -37071.9990 310.3884 1.5900 26.1294 348735.8347 42.5620 41.8445 PRESSURE: 48343000 532.442 -22.3604 391.053 -22.3604 327.723 -122.355 391.053 -122.355 562.328 GPRESSURE: 48343000 632.834 -123.882 267.298 -44.3653 209.062 53.3394 276.108 -168.686 600.561 PRESSAVG: 48343000 -44.1326 -19.5076 4.84809 -19.5076 8.3634 -13.2232 4.84809 -13.2232 21.1794 GPRESSAVG: 48343000 -43.2106 -17.234 6.17774 -19.6028 10.2962 -12.1394 3.63649 -14.1514 19.7286 TIMING: 48343000 CPU: 93594.7, 0.00973152/step Wall: 93594.7, 0.00973152/step, 4.4792 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48343000 1894.6891 10432.0391 6850.8363 102.2102 -81726.0388 707.5094 0.0000 0.0000 24263.0680 -37475.6868 308.3382 -61738.7547 -37304.2978 309.3480 474.1643 480.8189 349614.7180 -4.8633 -4.3953 LDB: ============= START OF LOAD BALANCING ============== 93599.8 LDB: ============== END OF LOAD BALANCING =============== 93599.8 LDB: =============== DONE WITH MIGRATION ================ 93599.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93600.2 LDB: Largest compute 127 load 0.043749 is 13.3% of average load 0.329622 LDB: Average compute 0.012471 is 3.8% of average load 0.329622 LDB: TIME 93600.2 LOAD: AVG 0.329622 MAX 0.352582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93600.2 LOAD: AVG 0.329622 MAX 0.352582 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93600.2 LOAD: AVG 0.329622 MAX 0.34893 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93600.2 LDB: =============== DONE WITH MIGRATION ================ 93600.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48343500 -303.85 -543.361 -215.644 -543.361 94.1459 -416.448 -215.644 -416.448 600.479 GPRESSURE: 48343500 -112.643 -511.378 -75.8744 -475.677 -40.4722 -478.802 -8.79595 -284.046 641.445 PRESSAVG: 48343500 -52.0124 -9.34248 -17.4166 -9.34248 83.0849 -36.6743 -17.4166 -36.6743 19.0747 GPRESSAVG: 48343500 -50.9736 -9.0975 -19.3211 -8.23084 82.431 -38.9222 -15.2059 -37.2477 18.4959 TIMING: 48343500 CPU: 93599.6, 0.00974262/step Wall: 93599.6, 0.00974262/step, 4.48296 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48343500 1860.0827 10489.4631 6898.1758 87.3601 -81150.5718 505.4715 0.0000 0.0000 24222.0143 -37088.0044 307.8165 -61310.0187 -36905.5517 308.9296 130.2584 162.7766 349467.8784 16.7157 16.6511 PRESSURE: 48344000 -140.277 -78.1141 -86.432 -78.1141 188.093 315.265 -86.432 315.265 8.46635 GPRESSURE: 48344000 -53.7951 -156.601 65.0003 -120.064 122.379 261.944 6.26012 289.972 -6.90971 PRESSAVG: 48344000 -45.315 7.05493 -33.9707 7.05493 25.296 16.1076 -33.9707 16.1076 1.69099 GPRESSAVG: 48344000 -43.5938 6.91993 -33.6855 7.2382 24.5392 16.1891 -33.3785 17.7118 0.56997 TIMING: 48344000 CPU: 93604.4, 0.00973727/step Wall: 93604.4, 0.00973727/step, 4.47915 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48344000 1897.7881 10529.1771 6802.5771 76.7122 -81368.6918 479.9912 0.0000 0.0000 24475.4965 -37106.9497 311.0378 -61582.4462 -36936.3679 310.5002 18.7609 20.5581 349752.4243 -6.1093 -6.1616 PRESSURE: 48344500 24.8629 -165.399 -258.066 -165.399 -177.196 218.512 -258.066 218.512 -73.5932 GPRESSURE: 48344500 15.0899 -61.1882 -285.155 -233.942 -156.888 46.4058 -368.031 210.13 10.5583 PRESSAVG: 48344500 12.8774 -34.8043 43.8107 -34.8043 -16.0021 4.0838 43.8107 4.0838 -34.6359 GPRESSAVG: 48344500 13.6834 -35.9692 45.0078 -34.3298 -15.2377 4.9409 43.5429 3.27523 -35.4848 TIMING: 48344500 CPU: 93609.3, 0.00965945/step Wall: 93609.3, 0.00965946/step, 4.44201 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48344500 1986.2792 10420.6914 6928.3806 93.9525 -81653.5616 644.7338 0.0000 0.0000 24411.5085 -37168.0157 310.2246 -61579.5241 -36981.6977 310.5821 -75.3088 -43.7468 350275.0241 -12.5869 -12.3464 LDB: ============= START OF LOAD BALANCING ============== 93615.4 LDB: ============== END OF LOAD BALANCING =============== 93615.4 LDB: =============== DONE WITH MIGRATION ================ 93615.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93615.7 LDB: Largest compute 2515 load 0.043979 is 13.3% of average load 0.330132 LDB: Average compute 0.012480 is 3.8% of average load 0.330132 LDB: TIME 93615.7 LOAD: AVG 0.330132 MAX 0.352138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93615.7 LOAD: AVG 0.330132 MAX 0.352138 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93615.7 LOAD: AVG 0.330132 MAX 0.349096 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93615.8 LDB: =============== DONE WITH MIGRATION ================ 93615.8 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 -217.095 101.739 -291.045 101.739 -386.39 -125.119 -291.045 -125.119 -684.828 GPRESSURE: 48345000 -155.773 277.551 -216.967 165.24 -493.333 -9.17911 -155.748 -43.1036 -602.613 PRESSAVG: 48345000 30.2683 22.5324 40.8533 22.5324 -19.9171 -1.45863 40.8533 -1.45863 4.54576 GPRESSAVG: 48345000 31.1422 23.8483 41.4815 19.6672 -20.7534 -2.49491 41.5492 0.439098 3.99735 TIMING: 48345000 CPU: 93614.2, 0.0097774/step Wall: 93614.2, 0.0097774/step, 4.49489 hours remaining, 3952.265625 MB of memory 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 1977.9726 10497.3510 6910.3267 88.9628 -81648.8713 564.6288 0.0000 0.0000 24343.4748 -37266.1547 309.3600 -61609.6294 -37091.3625 309.1975 -429.4379 -417.2398 349358.4129 4.9656 4.7954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48345000 PRESSURE: 48345500 444.45 -81.9085 -90.7712 -81.9085 881.76 -655.582 -90.7712 -655.582 430.731 GPRESSURE: 48345500 447.337 -275.495 -14.7899 -106.653 893.511 -710.974 -66.8139 -543.909 493.055 PRESSAVG: 48345500 -12.1246 -17.8625 10.9683 -17.8625 16.0403 -22.6365 10.9683 -22.6365 -12.6183 GPRESSAVG: 48345500 -13.183 -19.4249 10.3512 -16.2082 16.4115 -22.9079 10.5164 -24.2979 -11.2829 TIMING: 48345500 CPU: 93619, 0.00974775/step Wall: 93619, 0.00974775/step, 4.47991 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48345500 1887.5124 10450.1343 6879.2891 86.5777 -81523.4590 689.1731 0.0000 0.0000 24359.0108 -37171.7615 309.5575 -61530.7723 -37006.1324 310.5064 585.6471 611.3009 349626.8338 -2.9009 -2.6848 PRESSURE: 48346000 318.618 -182.216 56.6878 -182.216 -200.511 -58.3698 56.6879 -58.3698 116.761 GPRESSURE: 48346000 304.137 -65.5389 36.2821 56.3106 -106.335 -50.2041 85.2264 -9.56625 42.3704 PRESSAVG: 48346000 -0.101805 -36.5265 -32.4047 -36.5265 -10.8176 -27.5825 -32.4047 -27.5825 -24.8026 GPRESSAVG: 48346000 -0.640776 -36.3603 -33.3571 -37.0013 -10.403 -27.205 -33.961 -26.3725 -25.4262 TIMING: 48346000 CPU: 93623.9, 0.00972252/step Wall: 93623.9, 0.00972252/step, 4.46696 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48346000 1914.6108 10437.6164 6992.5284 79.0293 -81498.6815 583.0925 0.0000 0.0000 24317.1898 -37174.6141 309.0260 -61491.8039 -36991.5013 309.8395 78.2892 80.0575 348974.0040 -11.9073 -12.1566 PRESSURE: 48346500 -459.206 257.413 278.023 257.413 -70.9222 -162.25 278.023 -162.25 -114.535 GPRESSURE: 48346500 -455.577 70.1624 250.153 294.227 -112.739 -199.617 215.008 -30.1376 -37.4811 PRESSAVG: 48346500 59.2726 39.5846 46.0807 39.5846 -47.4156 -22.1132 46.0807 -22.1132 -1.17242 GPRESSAVG: 48346500 58.6689 39.9212 45.8679 37.1381 -46.1329 -23.187 46.2983 -21.7215 -2.21079 TIMING: 48346500 CPU: 93628.8, 0.00971229/step Wall: 93628.8, 0.00971229/step, 4.46091 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48346500 1913.1835 10347.0553 6867.5055 80.8646 -81562.1935 590.5132 0.0000 0.0000 24441.6913 -37321.3800 310.6082 -61763.0714 -37151.0176 309.7346 -214.8877 -201.9321 349900.0711 3.5615 3.4417 LDB: ============= START OF LOAD BALANCING ============== 93630.9 LDB: ============== END OF LOAD BALANCING =============== 93630.9 LDB: =============== DONE WITH MIGRATION ================ 93630.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93631.3 LDB: Largest compute 107 load 0.044564 is 13.5% of average load 0.329839 LDB: Average compute 0.012435 is 3.8% of average load 0.329839 LDB: TIME 93631.3 LOAD: AVG 0.329839 MAX 0.351587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93631.3 LOAD: AVG 0.329839 MAX 0.351587 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93631.3 LOAD: AVG 0.329839 MAX 0.348939 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93631.3 LDB: =============== DONE WITH MIGRATION ================ 93631.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48347000 106.004 50.0006 78.5357 50.0006 230.691 -432.734 78.5357 -432.734 -52.7982 GPRESSURE: 48347000 185.529 35.5909 201.468 -39.5606 177.2 -338.798 266.736 -563.636 -32.6613 PRESSAVG: 48347000 58.5638 20.5508 50.2916 20.5508 -26.9429 -26.0629 50.2916 -26.0629 22.8796 GPRESSAVG: 48347000 57.9695 17.4376 50.1605 19.7609 -27.5451 -25.505 51.1586 -26.3937 24.6677 TIMING: 48347000 CPU: 93633.6, 0.00971378/step Wall: 93633.6, 0.00971378/step, 4.46025 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48347000 1892.2867 10294.9857 6951.0446 87.7555 -81527.3328 704.6005 0.0000 0.0000 24476.9481 -37119.7117 311.0562 -61596.6598 -36932.9769 310.2208 94.6323 110.0226 350396.7246 18.1668 18.3640 PRESSURE: 48347500 176.934 68.3182 296.606 68.3182 -191.587 -180.103 296.606 -180.103 -211.434 GPRESSURE: 48347500 315.956 6.67984 389.849 125.298 -267.421 -285.649 228.43 -168.452 -242.098 PRESSAVG: 48347500 -8.80577 30.6827 19.8699 30.6827 -61.7878 6.61031 19.8699 6.61031 0.939434 GPRESSAVG: 48347500 -9.68438 29.7734 17.9154 30.1862 -63.305 6.1188 20.6244 7.74782 2.90197 TIMING: 48347500 CPU: 93638.5, 0.00968688/step Wall: 93638.5, 0.00968688/step, 4.44655 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48347500 1885.0855 10396.5332 6886.4541 99.4708 -81421.5029 462.3129 0.0000 0.0000 24423.7281 -37267.9183 310.3799 -61691.6464 -37087.6381 309.6087 -75.3623 -64.5213 350286.6255 -23.2180 -23.3625 PRESSURE: 48348000 623.142 210.192 3.35884 210.192 437.094 -73.3895 3.35884 -73.3895 416.154 GPRESSURE: 48348000 652.771 284.352 4.04844 226.989 654.235 71.7843 144.823 30.0866 262.761 PRESSAVG: 48348000 25.1291 19.4519 21.7204 19.4519 -64.3511 -21.5657 21.7204 -21.5657 5.90937 GPRESSAVG: 48348000 26.8277 19.7104 22.0165 19.8713 -63.8156 -22.7405 23.4375 -22.2175 6.24592 TIMING: 48348000 CPU: 93643.3, 0.00962211/step Wall: 93643.3, 0.00962211/step, 4.41548 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48348000 1875.5870 10531.5183 6900.7889 88.2017 -81793.2736 855.8056 0.0000 0.0000 24320.8879 -37220.4840 309.0730 -61541.3719 -37054.2817 308.9530 492.1302 523.2557 349970.3242 -11.1042 -10.2473 LDB: ============= START OF LOAD BALANCING ============== 93646.4 LDB: ============== END OF LOAD BALANCING =============== 93646.4 LDB: =============== DONE WITH MIGRATION ================ 93646.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93646.8 LDB: Largest compute 100 load 0.045922 is 14.0% of average load 0.328740 LDB: Average compute 0.012450 is 3.8% of average load 0.328740 LDB: TIME 93646.8 LOAD: AVG 0.32874 MAX 0.354647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93646.8 LOAD: AVG 0.32874 MAX 0.354647 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93646.8 LOAD: AVG 0.32874 MAX 0.34746 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93646.8 LDB: =============== DONE WITH MIGRATION ================ 93646.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48348500 210.308 11.0772 200.682 11.0772 488.507 7.89144 200.682 7.89144 322.676 GPRESSURE: 48348500 152.134 11.1873 230.543 -68.0532 572.31 11.4544 7.89356 101.514 398.356 PRESSAVG: 48348500 73.632 65.6794 41.9203 65.6794 -29.2394 13.1613 41.9203 13.1613 -9.8376 GPRESSAVG: 48348500 73.2136 64.5012 40.3418 64.4325 -29.5721 14.7084 41.0601 13.9267 -9.0965 TIMING: 48348500 CPU: 93648.1, 0.00965739/step Wall: 93648.1, 0.00965739/step, 4.43033 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48348500 1929.9463 10365.1999 6891.3695 111.3422 -81655.3741 757.4331 0.0000 0.0000 24298.5357 -37301.5472 308.7890 -61600.0830 -37126.9141 309.8644 340.4967 374.2669 348850.7925 11.5183 11.5150 PRESSURE: 48349000 -57.7618 87.6919 115.909 87.6919 163.214 -19.1422 115.909 -19.1422 603.089 GPRESSURE: 48349000 68.9314 -142.686 120.295 114.44 89.3085 2.24342 123.168 2.24718 587.674 PRESSAVG: 48349000 -5.72233 6.09685 21.9814 6.09685 14.6065 3.30664 21.9814 3.30664 12.8675 GPRESSAVG: 48349000 -6.56653 5.32459 22.8864 4.4931 15.2705 4.62778 20.8489 3.82081 11.5472 TIMING: 48349000 CPU: 93653, 0.00974402/step Wall: 93653, 0.00974402/step, 4.46871 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48349000 1858.7342 10517.5173 6922.9636 93.3884 -81618.8315 770.4845 0.0000 0.0000 24385.4253 -37070.3181 309.8932 -61455.7435 -36883.8622 309.8928 236.1803 248.6379 350641.9650 7.2506 6.7504 PRESSURE: 48349500 19.8683 -104.705 -126.651 -104.705 -780.413 78.3452 -126.651 78.3452 -266.289 GPRESSURE: 48349500 -51.881 -24.4208 -48.6375 0.815287 -761.577 110.193 -137.171 184.58 -183.27 PRESSAVG: 48349500 -31.6509 10.7568 25.5691 10.7568 36.9888 -55.5667 25.5691 -55.5667 -6.70753 GPRESSAVG: 48349500 -32.5206 9.8241 24.377 11.2022 37.971 -54.8267 26.4685 -54.3623 -8.29236 TIMING: 48349500 CPU: 93657.8, 0.00969754/step Wall: 93657.8, 0.00969754/step, 4.44605 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48349500 1908.1280 10389.2930 6911.2714 92.8918 -81467.8264 544.4754 0.0000 0.0000 24458.4317 -37163.3350 310.8209 -61621.7667 -36988.8505 309.3282 -342.2778 -332.2427 349681.9079 -0.4565 -0.9473 LDB: ============= START OF LOAD BALANCING ============== 93661.9 LDB: ============== END OF LOAD BALANCING =============== 93661.9 LDB: =============== DONE WITH MIGRATION ================ 93661.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93662.3 LDB: Largest compute 100 load 0.042531 is 12.9% of average load 0.330573 LDB: Average compute 0.012467 is 3.8% of average load 0.330573 LDB: TIME 93662.3 LOAD: AVG 0.330573 MAX 0.35497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93662.3 LOAD: AVG 0.330573 MAX 0.35497 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93662.3 LOAD: AVG 0.330573 MAX 0.3502 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93662.3 LDB: =============== DONE WITH MIGRATION ================ 93662.3 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 233.429 -46.2494 -133.102 -46.2494 -216.538 357.388 -133.102 357.388 -195.34 GPRESSURE: 48350000 225.956 -89.176 -58.3974 6.79463 -182.541 314.629 -228.59 335.941 -223.79 PRESSAVG: 48350000 -19.064 -19.7047 -27.5664 -19.7047 59.007 -23.9305 -27.5664 -23.9305 -22.9247 GPRESSAVG: 48350000 -21.777 -20.9565 -27.011 -18.6556 56.8523 -22.5905 -27.908 -22.3761 -22.7823 TIMING: 48350000 CPU: 93662.7, 0.00975872/step Wall: 93662.7, 0.00975872/step, 4.47275 hours remaining, 3952.265625 MB of memory 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 1900.2008 10443.3703 6897.7455 94.2245 -81379.3683 543.7473 0.0000 0.0000 24513.0777 -36987.0022 311.5154 -61500.0799 -36798.5245 310.1527 -59.4832 -60.1250 349359.7471 5.6728 4.0977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48350000 PRESSURE: 48350500 -42.035 104.575 88.1495 104.575 -139.805 211.159 88.1495 211.159 230.884 GPRESSURE: 48350500 122.462 -103.77 199.586 363.722 -127.306 100.517 90.6725 190.6 179.397 PRESSAVG: 48350500 5.66872 28.7211 17.4205 28.7211 -30.1522 31.4487 17.4205 31.4487 15.4149 GPRESSAVG: 48350500 6.05725 29.775 16.6718 27.4283 -29.002 30.8269 17.7727 29.1229 13.5122 TIMING: 48350500 CPU: 93667.5, 0.00967463/step Wall: 93667.5, 0.00967463/step, 4.43286 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48350500 1883.4729 10444.6268 6858.4734 89.4003 -81390.9956 548.8627 0.0000 0.0000 24309.6890 -37256.4706 308.9307 -61566.1595 -37081.3181 310.5017 16.3481 58.1842 349643.8898 -3.0229 -3.1442 PRESSURE: 48351000 266.706 108.045 102.318 108.045 53.6381 75.0746 102.318 75.0746 308.525 GPRESSURE: 48351000 383.871 127.9 90.9901 79.0769 -102.805 44.9021 -122.182 -165.501 385.603 PRESSAVG: 48351000 12.451 14.8801 74.8341 14.8801 -18.9087 -50.7186 74.8341 -50.7186 18.7954 GPRESSAVG: 48351000 13.187 13.8343 74.1259 16.7517 -18.4865 -50.7134 74.4916 -50.2915 18.8526 TIMING: 48351000 CPU: 93672.4, 0.00982211/step Wall: 93672.4, 0.00982211/step, 4.49907 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48351000 1893.8608 10511.9613 6915.7221 95.7046 -81490.5963 582.2049 0.0000 0.0000 24143.5077 -37347.6349 306.8188 -61491.1425 -37178.5624 309.0214 209.6234 222.2231 349503.6171 4.1126 4.5177 LDB: ============= START OF LOAD BALANCING ============== 93677.6 LDB: ============== END OF LOAD BALANCING =============== 93677.6 LDB: =============== DONE WITH MIGRATION ================ 93677.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93678 LDB: Largest compute 100 load 0.044121 is 13.3% of average load 0.331380 LDB: Average compute 0.012489 is 3.8% of average load 0.331380 LDB: TIME 93678 LOAD: AVG 0.33138 MAX 0.355234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93678 LOAD: AVG 0.33138 MAX 0.355234 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93678 LOAD: AVG 0.33138 MAX 0.350586 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93678 LDB: =============== DONE WITH MIGRATION ================ 93678 Info: useSync: 1 useProxySync: 0 PRESSURE: 48351500 -332.474 -86.1407 -117.722 -86.1407 -506.063 449.522 -117.722 449.522 182.325 GPRESSURE: 48351500 -274.731 -36.3156 -45.6502 69.0902 -487.487 386.931 -145.824 391.89 130.372 PRESSAVG: 48351500 -38.1367 -0.85059 -17.6158 -0.85059 40.1838 -4.55138 -17.6158 -4.55138 -1.25121 GPRESSAVG: 48351500 -37.052 1.66793 -17.543 -2.53764 39.2707 -6.40117 -17.1467 -5.52067 -1.83323 TIMING: 48351500 CPU: 93677.3, 0.00977285/step Wall: 93677.3, 0.00977285/step, 4.47515 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48351500 1950.5854 10320.6098 6844.7572 86.3097 -81314.8667 517.1961 0.0000 0.0000 24287.5796 -37307.8288 308.6497 -61595.4084 -37115.1698 309.4551 -218.7373 -210.6150 350317.7469 0.2653 0.1285 PRESSURE: 48352000 -147.938 217.335 -0.396918 217.335 307.896 -205.82 -0.396918 -205.82 482.831 GPRESSURE: 48352000 -58.0479 263.125 13.4781 151.804 303.342 -278.808 194.33 -81.2334 406.455 PRESSAVG: 48352000 -13.9379 -12.5295 45.6808 -12.5295 -0.0353227 -32.097 45.6808 -32.097 -19.0302 GPRESSAVG: 48352000 -14.1997 -13.9952 46.4825 -9.94524 -0.273428 -32.4054 45.636 -32.0259 -18.747 TIMING: 48352000 CPU: 93682.2, 0.00977988/step Wall: 93682.2, 0.00977988/step, 4.47701 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48352000 1919.6931 10366.1611 6913.9263 102.1449 -81675.3957 734.7072 0.0000 0.0000 24148.9221 -37489.8410 306.8876 -61638.7632 -37320.0435 308.4217 214.2630 217.2497 350728.9830 -11.0011 -11.0734 PRESSURE: 48352500 -470.97 -74.4177 62.9022 -74.4177 -9.57986 148.252 62.9022 148.252 69.1915 GPRESSURE: 48352500 -405.756 -174.911 106.525 41.75 105.643 192.009 18.8292 230.082 -78.4486 PRESSAVG: 48352500 13.8399 38.6583 77.8208 38.6583 55.3817 -15.708 77.8208 -15.708 -12.1668 GPRESSAVG: 48352500 15.7882 35.4649 78.6429 37.7102 55.1719 -14.6133 78.0492 -17.0749 -13.0126 TIMING: 48352500 CPU: 93687.1, 0.00974512/step Wall: 93687.1, 0.00974512/step, 4.45975 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48352500 1907.7607 10420.1449 6854.4081 95.6781 -81779.3874 768.1036 0.0000 0.0000 24529.3142 -37203.9778 311.7217 -61733.2920 -37024.8565 309.1444 -137.1195 -126.1871 350511.3128 19.0183 19.3158 LDB: ============= START OF LOAD BALANCING ============== 93693.2 LDB: ============== END OF LOAD BALANCING =============== 93693.2 LDB: =============== DONE WITH MIGRATION ================ 93693.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93693.6 LDB: Largest compute 2527 load 0.044018 is 13.2% of average load 0.332438 LDB: Average compute 0.012490 is 3.8% of average load 0.332438 LDB: TIME 93693.6 LOAD: AVG 0.332438 MAX 0.358058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93693.6 LOAD: AVG 0.332438 MAX 0.358058 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93693.6 LOAD: AVG 0.332438 MAX 0.352132 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93693.6 LDB: =============== DONE WITH MIGRATION ================ 93693.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48353000 41.5386 216.939 113.15 216.939 352.76 -155.878 113.15 -155.878 -287.292 GPRESSURE: 48353000 40.035 94.7522 2.04282 236.306 382.813 -206.706 109.599 61.0171 -368.956 PRESSAVG: 48353000 20.9204 69.0719 16.4826 69.0719 -9.91921 12.8703 16.4826 12.8703 -4.87239 GPRESSAVG: 48353000 19.6427 69.1162 16.1793 69.7751 -12.2867 11.3775 20.2785 13.1052 -4.35476 TIMING: 48353000 CPU: 93692, 0.00981513/step Wall: 93692, 0.00981513/step, 4.49042 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48353000 1934.0179 10490.9150 6899.2621 87.4893 -81803.0883 726.4069 0.0000 0.0000 24472.2052 -37192.7920 310.9960 -61664.9971 -37013.9113 310.3359 35.6690 17.9640 349705.5417 2.0429 1.0004 PRESSURE: 48353500 -25.4462 186.986 -1.67901 186.986 372.979 -51.1577 -1.67901 -51.1577 230.295 GPRESSURE: 48353500 -38.7434 162.348 32.876 143.975 475.354 -76.42 -19.6651 -101.001 184.569 PRESSAVG: 48353500 9.18475 20.5166 25.7658 20.5166 -16.319 -24.9077 25.7658 -24.9077 -25.5023 GPRESSAVG: 48353500 11.1404 20.8673 26.0385 20.5201 -15.8265 -22.1379 24.225 -25.2151 -27.2645 TIMING: 48353500 CPU: 93696.8, 0.0096601/step Wall: 93696.8, 0.0096601/step, 4.41815 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48353500 1954.6513 10516.0498 6864.8361 97.4087 -81647.7809 857.3255 0.0000 0.0000 24130.0699 -37227.4396 306.6481 -61357.5095 -37052.1013 309.8535 192.6091 207.0598 349961.8693 -10.8789 -10.6502 PRESSURE: 48354000 -604.353 175.113 -135.561 175.113 320.559 -184.996 -135.561 -184.996 124.193 GPRESSURE: 48354000 -620.683 45.9165 -140.258 87.6833 308.264 -331.185 -56.5387 -190.995 219.23 PRESSAVG: 48354000 -27.0312 40.78 -37.6349 40.78 10.4278 16.0973 -37.6349 16.0973 13.7268 GPRESSAVG: 48354000 -26.2076 40.462 -37.6926 41.1027 9.44649 15.03 -38.8951 15.5462 12.9317 TIMING: 48354000 CPU: 93701.7, 0.00972559/step Wall: 93701.7, 0.00972559/step, 4.44676 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48354000 1888.6494 10347.5568 6812.5511 89.1032 -81079.8134 388.9383 0.0000 0.0000 24419.6011 -37133.4136 310.3275 -61553.0146 -36955.5856 309.5464 -53.2005 -31.0631 351030.1410 -0.9589 -1.2765 PRESSURE: 48354500 642.362 212.385 -141.656 212.385 486.071 -45.1455 -141.656 -45.1455 330.798 GPRESSURE: 48354500 614.562 133.096 -186.835 226.173 400.635 7.1577 -69.5405 89.4673 430.934 PRESSAVG: 48354500 -70.832 40.5493 2.88212 40.5493 13.3009 -9.29443 2.88212 -9.29443 6.5645 GPRESSAVG: 48354500 -69.8017 40.9071 2.74459 38.5152 12.7137 -6.69172 4.59612 -10.649 6.35827 TIMING: 48354500 CPU: 93706.6, 0.00973721/step Wall: 93706.6, 0.00973721/step, 4.45072 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48354500 1843.7360 10538.6026 6897.5959 90.4335 -81456.9573 680.9689 0.0000 0.0000 24513.6638 -36891.9565 311.5228 -61405.6204 -36701.6497 310.1189 486.4107 482.0437 349913.1519 -16.9889 -16.9099 LDB: ============= START OF LOAD BALANCING ============== 93708.8 LDB: ============== END OF LOAD BALANCING =============== 93708.8 LDB: =============== DONE WITH MIGRATION ================ 93708.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93709.1 LDB: Largest compute 2527 load 0.048917 is 14.8% of average load 0.331622 LDB: Average compute 0.012452 is 3.8% of average load 0.331622 LDB: TIME 93709.1 LOAD: AVG 0.331622 MAX 0.356453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93709.1 LOAD: AVG 0.331622 MAX 0.356453 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93709.1 LOAD: AVG 0.331622 MAX 0.350495 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93709.2 LDB: =============== DONE WITH MIGRATION ================ 93709.2 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 212.025 112.963 309.727 112.963 403.75 258.602 309.727 258.602 -45.6824 GPRESSURE: 48355000 389.885 95.8211 408.666 37.8821 427.346 194.536 296.668 266.441 -186.48 PRESSAVG: 48355000 26.4471 9.24145 11.9871 9.24145 16.9436 18.5997 11.9871 18.5997 13.4179 GPRESSAVG: 48355000 26.7549 7.1801 11.5124 9.56144 18.4372 17.6342 14.9181 20.7031 12.0643 TIMING: 48355000 CPU: 93711.4, 0.00973586/step Wall: 93711.4, 0.00973586/step, 4.44875 hours remaining, 3952.265625 MB of memory 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 1916.5008 10504.0219 6953.8493 88.4137 -81742.2046 787.4674 0.0000 0.0000 24651.3676 -36840.5840 313.2728 -61491.9516 -36667.1640 310.6907 190.0309 210.2505 349074.9128 18.9362 19.0855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48355000 PRESSURE: 48355500 -274.391 -245.407 171.129 -245.407 34.5075 188.194 171.129 188.194 -234.674 GPRESSURE: 48355500 -104.023 -238.052 221.894 -258.532 -38.8833 189.36 253.526 300.587 -307.102 PRESSAVG: 48355500 -62.2625 -108.483 35.8812 -108.483 39.0691 15.9016 35.8812 15.9016 -8.55474 GPRESSAVG: 48355500 -63.1565 -106.93 36.4981 -106.601 41.1039 16.8489 35.2797 15.2944 -7.20521 TIMING: 48355500 CPU: 93716.3, 0.00973117/step Wall: 93716.3, 0.00973117/step, 4.44525 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48355500 1920.1425 10512.1857 6870.6450 99.1513 -81356.5957 487.1523 0.0000 0.0000 24195.8666 -37271.4523 307.4842 -61467.3189 -37095.5205 309.8401 -158.1860 -150.0027 349395.9388 -10.5827 -9.7526 PRESSURE: 48356000 -73.9193 -177.818 149.016 -177.818 84.3827 45.4668 149.016 45.4668 -132.61 GPRESSURE: 48356000 -41.1796 -185.605 221.104 -47.0997 55.118 62.8761 213.691 72.214 -103.891 PRESSAVG: 48356000 -59.6815 -67.4386 -0.524104 -67.4386 -71.1854 -23.8802 -0.524104 -23.8802 -18.1686 GPRESSAVG: 48356000 -61.5114 -67.1016 0.546295 -69.3516 -70.6984 -24.9721 0.786618 -25.5167 -17.4244 TIMING: 48356000 CPU: 93721.1, 0.00970144/step Wall: 93721.1, 0.00970144/step, 4.43032 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48356000 1907.4099 10488.0014 7013.6204 103.0433 -81340.3547 580.5006 0.0000 0.0000 24374.1741 -36873.6048 309.7502 -61247.7789 -36702.8783 309.8533 -40.7156 -29.9841 351416.0584 -49.6785 -49.8781 LDB: ============= START OF LOAD BALANCING ============== 93724.3 LDB: ============== END OF LOAD BALANCING =============== 93724.3 LDB: =============== DONE WITH MIGRATION ================ 93724.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93724.7 LDB: Largest compute 100 load 0.045373 is 13.7% of average load 0.331479 LDB: Average compute 0.012469 is 3.8% of average load 0.331479 LDB: TIME 93724.7 LOAD: AVG 0.331479 MAX 0.351953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93724.7 LOAD: AVG 0.331479 MAX 0.351953 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93724.7 LOAD: AVG 0.331479 MAX 0.350215 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93724.7 LDB: =============== DONE WITH MIGRATION ================ 93724.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48356500 -243.252 -61.6904 190.704 -61.6904 531.902 -364.486 190.704 -364.486 706.273 GPRESSURE: 48356500 -130.949 -91.5316 174.485 -208.996 326.671 -315.396 -43.8049 -278.238 824.259 PRESSAVG: 48356500 -23.2622 -21.9729 65.2539 -21.9729 67.7041 -69.1918 65.2539 -69.1918 -11.3541 GPRESSAVG: 48356500 -24.8737 -24.0399 65.9603 -18.1732 67.0212 -67.4757 63.2246 -67.5574 -10.7853 TIMING: 48356500 CPU: 93726, 0.00975715/step Wall: 93726, 0.00975715/step, 4.45441 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48356500 1933.9459 10544.4615 6988.2644 93.8778 -81423.2250 656.2391 0.0000 0.0000 24294.3086 -36912.1277 308.7352 -61206.4363 -36739.2511 310.7835 331.6411 339.9934 348853.5442 11.0293 10.4541 PRESSURE: 48357000 -271.659 -250.472 -141.696 -250.472 492.252 83.6137 -141.696 83.6137 193.156 GPRESSURE: 48357000 -210.435 -278.203 -22.1294 -340.834 522.297 212.219 -24.9598 -112.426 184.743 PRESSAVG: 48357000 -94.2329 8.16526 15.2642 8.16526 95.7443 -70.8407 15.2642 -70.8407 -2.66997 GPRESSAVG: 48357000 -92.8077 11.1286 13.4976 6.21952 94.2011 -70.7298 16.5875 -69.8942 -1.72131 TIMING: 48357000 CPU: 93730.9, 0.00977282/step Wall: 93730.9, 0.00977282/step, 4.46021 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48357000 1914.9951 10506.8408 6947.5214 80.2958 -81745.9751 920.8931 0.0000 0.0000 24385.5908 -36989.8380 309.8953 -61375.4288 -36808.1726 311.0135 137.9162 165.5348 349915.6196 -0.3862 -0.1093 PRESSURE: 48357500 13.6376 14.9208 102.834 14.9208 -485.92 -197.324 102.834 -197.324 212.171 GPRESSURE: 48357500 -72.6423 58.0959 171.353 -87.0355 -324.628 -234.86 157.244 -155.88 172.486 PRESSAVG: 48357500 -60.3688 -15.982 27.4277 -15.982 43.2421 9.39853 27.4277 9.39853 4.99873 GPRESSAVG: 48357500 -61.8006 -16.2635 28.694 -14.857 44.2412 10.9606 26.2597 11.1059 5.67764 TIMING: 48357500 CPU: 93735.8, 0.00973337/step Wall: 93735.8, 0.00973338/step, 4.44085 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48357500 1928.7397 10473.6188 6907.2321 92.3451 -81138.3437 366.7902 0.0000 0.0000 24279.9836 -37089.6342 308.5532 -61369.6178 -36910.5597 310.4021 -86.7035 -74.9279 350561.0514 -4.0427 -3.9606 LDB: ============= START OF LOAD BALANCING ============== 93739.9 LDB: ============== END OF LOAD BALANCING =============== 93739.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93739.9 LDB: ============= START OF LOAD BALANCING ============== 93740.3 LDB: Largest compute 2528 load 0.044454 is 13.5% of average load 0.330111 LDB: Average compute 0.012437 is 3.8% of average load 0.330111 LDB: TIME 93740.3 LOAD: AVG 0.330111 MAX 0.351981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93740.3 LOAD: AVG 0.330111 MAX 0.351981 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93740.3 LOAD: AVG 0.330111 MAX 0.348779 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93740.3 LDB: =============== DONE WITH MIGRATION ================ 93740.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48358000 334.41 7.76283 213.847 7.76283 279.791 -108.427 213.847 -108.427 -285.772 GPRESSURE: 48358000 287.471 -141.989 216.204 -54.0729 384.424 -106.706 385.583 -113.085 -286.622 PRESSAVG: 48358000 -6.69824 -69.9186 -33.8621 -69.9186 58.157 -29.8441 -33.8621 -29.8441 0.0145117 GPRESSAVG: 48358000 -7.02435 -71.1563 -35.1208 -68.9036 58.1452 -29.8322 -33.9009 -28.3279 1.70854 TIMING: 48358000 CPU: 93740.7, 0.00974322/step Wall: 93740.7, 0.00974322/step, 4.44399 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48358000 1911.3911 10378.5679 6911.1899 96.1283 -81534.3821 858.3609 0.0000 0.0000 24163.2134 -37215.5306 307.0693 -61378.7440 -37037.4601 310.0455 109.4760 128.4243 351451.9727 17.1578 17.6098 PRESSURE: 48358500 115.109 -11.8433 -344.014 -11.8433 400.001 30.6216 -344.014 30.6216 21.3958 GPRESSURE: 48358500 120.916 95.5803 -300.905 214.824 514.459 69.1764 -282.881 99.8186 -53.8472 PRESSAVG: 48358500 -40.1486 -64.1149 26.7092 -64.1149 26.8609 8.11389 26.7092 8.11389 -6.70413 GPRESSAVG: 48358500 -38.7743 -62.749 27.8194 -63.1322 25.9873 9.78176 27.6445 8.68786 -7.78575 TIMING: 48358500 CPU: 93745.5, 0.00971747/step Wall: 93745.5, 0.00971747/step, 4.4309 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48358500 1900.4104 10379.0526 6868.9604 90.1861 -81784.7856 876.1510 0.0000 0.0000 24490.9976 -37179.0277 311.2348 -61670.0252 -36993.6979 308.8124 178.8353 193.8425 350477.2973 -6.6639 -6.8576 PRESSURE: 48359000 -590.727 -413.875 60.087 -413.875 -251.983 -31.1873 60.087 -31.1873 -459.799 GPRESSURE: 48359000 -517.714 -208.327 31.9579 -138.433 -425.556 81.1844 158.03 -211.4 -343.428 PRESSAVG: 48359000 -66.0469 -63.833 -21.6278 -63.833 34.5257 24.8152 -21.6278 24.8152 -9.31927 GPRESSAVG: 48359000 -66.0995 -62.9532 -22.7685 -63.2171 33.6023 22.9334 -21.6421 23.7729 -9.50542 TIMING: 48359000 CPU: 93750.4, 0.00969617/step Wall: 93750.4, 0.00969617/step, 4.41984 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48359000 1900.5048 10416.0641 6971.9233 94.3180 -81483.2051 585.5355 0.0000 0.0000 24379.9344 -37134.9249 309.8234 -61514.8593 -36955.7765 309.5982 -434.1696 -428.8993 349902.5931 -13.6135 -14.0009 LDB: ============= START OF LOAD BALANCING ============== 93755.5 LDB: ============== END OF LOAD BALANCING =============== 93755.5 LDB: =============== DONE WITH MIGRATION ================ 93755.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93755.8 LDB: Largest compute 2528 load 0.043202 is 13.1% of average load 0.330124 LDB: Average compute 0.012450 is 3.8% of average load 0.330124 LDB: TIME 93755.8 LOAD: AVG 0.330124 MAX 0.35127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93755.8 LOAD: AVG 0.330124 MAX 0.35127 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93755.8 LOAD: AVG 0.330124 MAX 0.349474 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93755.8 LDB: =============== DONE WITH MIGRATION ================ 93755.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48359500 181.405 405.075 -48.4044 405.075 -223.03 -77.7221 -48.4044 -77.7221 -412.267 GPRESSURE: 48359500 32.6099 413.552 8.17423 229.753 -227.812 -33.7382 83.8302 -92.9876 -187.141 PRESSAVG: 48359500 -54.5355 -61.908 41.211 -61.908 63.1235 -47.3044 41.211 -47.3044 5.80288 GPRESSAVG: 48359500 -54.9348 -59.6094 42.2081 -62.3026 61.7999 -47.4286 38.9085 -47.9644 7.05619 TIMING: 48359500 CPU: 93755.2, 0.00971002/step Wall: 93755.2, 0.00971002/step, 4.4248 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48359500 1930.5351 10475.3907 6930.6768 89.1383 -81570.8830 662.1501 0.0000 0.0000 24345.9518 -37137.0403 309.3915 -61482.9921 -36960.3175 310.1172 -151.2971 -127.4477 350879.8289 4.7970 4.6404 WRITING COORDINATES TO DCD FILE AT STEP 48360000 WRITING COORDINATES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48360000 571.409 -530.979 119.159 -530.979 10.359 -65.6327 119.159 -65.6327 101.716 GPRESSURE: 48360000 471.191 -387.942 135.956 -488.237 128.984 -93.9481 42.3244 132.048 98.9779 PRESSAVG: 48360000 -139.36 -57.3785 42.5846 -57.3785 96.3011 -53.679 42.5846 -53.679 -8.05827 GPRESSAVG: 48360000 -140.117 -57.9106 40.7389 -57.5222 96.6419 -53.6216 45.2127 -52.2328 -8.95137 TIMING: 48360000 CPU: 93760.1, 0.0097478/step Wall: 93760.1, 0.0097478/step, 4.44066 hours remaining, 3952.265625 MB of memory 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 1872.1738 10393.3315 6883.7092 82.8664 -81686.1024 778.6186 0.0000 0.0000 24384.8513 -37290.5515 309.8859 -61675.4028 -37106.4424 309.9297 227.8283 233.0508 350650.1855 -17.0391 -17.4753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48360000 PRESSURE: 48360500 -696.722 -19.1291 136.813 -19.1291 -451.678 -254.538 136.813 -254.538 34.3546 GPRESSURE: 48360500 -578.16 -183.078 51.0675 -42.3644 -556.256 -186.667 218.769 -166.983 7.01201 PRESSAVG: 48360500 -127.989 -78.7123 38.3438 -78.7123 77.5635 -50.2107 38.3438 -50.2107 -10.1439 GPRESSAVG: 48360500 -127.388 -77.0554 39.7844 -79.259 75.9821 -51.0579 36.8001 -51.9249 -12.706 TIMING: 48360500 CPU: 93764.9, 0.0097147/step Wall: 93764.9, 0.0097147/step, 4.42424 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48360500 1929.8977 10414.0130 6893.9556 86.2239 -81338.0024 473.1388 0.0000 0.0000 24249.9901 -37290.7833 308.1720 -61540.7735 -37119.9194 309.0529 -371.3483 -375.8013 350450.3783 -20.1897 -21.3706 LDB: ============= START OF LOAD BALANCING ============== 93771 LDB: ============== END OF LOAD BALANCING =============== 93771 LDB: =============== DONE WITH MIGRATION ================ 93771 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93771.4 LDB: Largest compute 132 load 0.042192 is 12.8% of average load 0.330450 LDB: Average compute 0.012442 is 3.8% of average load 0.330450 LDB: TIME 93771.4 LOAD: AVG 0.33045 MAX 0.353602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93771.4 LOAD: AVG 0.33045 MAX 0.353602 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93771.4 LOAD: AVG 0.33045 MAX 0.350051 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93771.4 LDB: =============== DONE WITH MIGRATION ================ 93771.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48361000 -509.769 186.842 213.743 186.842 -227.828 185.341 213.743 185.341 -173.993 GPRESSURE: 48361000 -482.447 147.566 174.676 127.112 -218.247 116.109 444.566 110.13 -230.15 PRESSAVG: 48361000 -52.9751 -6.41605 23.5898 -6.41605 98.0954 -62.3304 23.5898 -62.3304 -8.65238 GPRESSAVG: 48361000 -52.8239 -4.74655 23.455 -8.09811 97.9978 -63.2359 25.82 -59.0749 -7.84063 TIMING: 48361000 CPU: 93769.8, 0.00973845/step Wall: 93769.8, 0.00973845/step, 4.4337 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48361000 1899.5981 10462.6853 6885.0865 82.1531 -81553.7419 699.2353 0.0000 0.0000 24271.2897 -37253.6938 308.4427 -61524.9836 -37071.5951 308.9165 -303.8633 -310.2814 350687.6091 12.1560 12.4444 PRESSURE: 48361500 121.984 -421.756 -97.7827 -421.756 -291.078 245.433 -97.7827 245.433 -611.516 GPRESSURE: 48361500 77.2865 -436.057 -191.667 -350.582 -253.901 283.492 -167.601 201.825 -595.115 PRESSAVG: 48361500 5.78114 -54.3971 -38.7015 -54.3971 -19.4615 15.8122 -38.7015 15.8122 -1.44028 GPRESSAVG: 48361500 7.27983 -54.8346 -39.831 -55.053 -18.8008 17.1984 -37.5145 14.1145 -1.99934 TIMING: 48361500 CPU: 93774.7, 0.00970506/step Wall: 93774.7, 0.00970506/step, 4.41715 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48361500 1898.4653 10342.9043 6883.6680 96.7532 -81136.6944 380.6792 0.0000 0.0000 24393.1199 -37141.1044 309.9909 -61534.2243 -36960.9314 309.7247 -260.2035 -257.2433 351149.7800 -5.0402 -4.5068 PRESSURE: 48362000 -335.492 -88.8779 -512.353 -88.8779 96.1589 214.441 -512.353 214.441 -414.41 GPRESSURE: 48362000 -264.321 -28.1157 -292.843 72.6949 0.0342728 220.135 -492.058 297.485 -377.412 PRESSAVG: 48362000 -103.994 -48.2233 -3.38328 -48.2233 45.751 -2.65538 -3.38328 -2.65538 0.628182 GPRESSAVG: 48362000 -103.341 -48.2413 -2.22483 -49.0474 48.2608 -2.74047 -4.47624 -2.01126 -0.087128 TIMING: 48362000 CPU: 93779.5, 0.00972928/step Wall: 93779.5, 0.00972928/step, 4.42682 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48362000 2001.3171 10456.0169 6899.4650 105.6838 -81571.1262 680.4258 0.0000 0.0000 24286.0475 -37142.1701 308.6303 -61428.2176 -36960.5153 309.5874 -217.9146 -213.8996 350980.3195 -19.2051 -18.3891 PRESSURE: 48362500 -276.872 140.712 -146.89 140.712 -264.043 125.225 -146.89 125.225 -439.844 GPRESSURE: 48362500 -212.367 74.3256 -39.246 433.861 -368.544 16.7602 -246.779 -68.4015 -348.707 PRESSAVG: 48362500 -15.2547 -77.8467 -6.73106 -77.8467 48.4831 -43.0644 -6.73106 -43.0644 -9.88706 GPRESSAVG: 48362500 -16.6189 -78.9309 -8.01241 -77.7246 47.1615 -43.3403 -5.27006 -43.0554 -9.0154 TIMING: 48362500 CPU: 93784.4, 0.00967428/step Wall: 93784.4, 0.00967428/step, 4.40045 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48362500 1937.0218 10559.6147 6913.5396 88.4311 -81262.7664 553.3750 0.0000 0.0000 24361.2268 -36849.5575 309.5856 -61210.7843 -36675.8069 309.8148 -326.9195 -309.8726 351109.0306 7.7804 7.1757 LDB: ============= START OF LOAD BALANCING ============== 93786.6 LDB: ============== END OF LOAD BALANCING =============== 93786.6 LDB: =============== DONE WITH MIGRATION ================ 93786.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93786.9 LDB: Largest compute 2528 load 0.044903 is 13.6% of average load 0.330452 LDB: Average compute 0.012451 is 3.8% of average load 0.330452 LDB: TIME 93787 LOAD: AVG 0.330452 MAX 0.356572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93787 LOAD: AVG 0.330452 MAX 0.356572 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93787 LOAD: AVG 0.330452 MAX 0.349874 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93787 LDB: =============== DONE WITH MIGRATION ================ 93787 Info: useSync: 1 useProxySync: 0 PRESSURE: 48363000 372.655 245.861 431.345 245.861 263.199 -103.11 431.345 -103.11 59.8905 GPRESSURE: 48363000 417.88 163.449 213.402 147.039 160.785 -36.7456 229.429 -145.151 123.29 PRESSAVG: 48363000 -71.7 12.0381 10.8074 12.0381 56.02 30.405 10.8074 30.405 -3.84951 GPRESSAVG: 48363000 -70.3295 13.5519 10.0259 11.9194 56.4387 30.6992 8.63429 33.0722 -4.56431 TIMING: 48363000 CPU: 93789.2, 0.00973875/step Wall: 93789.2, 0.00973875/step, 4.42843 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48363000 1925.2070 10529.4285 6947.1844 104.7091 -81740.6514 925.7216 0.0000 0.0000 24096.1635 -37212.2372 306.2172 -61308.4007 -37037.3479 309.9594 231.9148 233.9852 350919.5773 -6.5098 -6.1517 PRESSURE: 48363500 -176.84 328.631 -416.126 328.631 -59.0391 -19.8638 -416.126 -19.8638 600.352 GPRESSURE: 48363500 -184.95 261.145 -499.292 276.657 -7.55083 -0.119167 -280.939 9.94158 566.123 PRESSAVG: 48363500 -21.459 -0.923772 9.12278 -0.923772 56.9462 -41.0199 9.12278 -41.0199 32.0802 GPRESSAVG: 48363500 -22.352 -0.861588 7.94799 -1.38878 57.0618 -39.9031 7.25431 -41.5793 31.7812 TIMING: 48363500 CPU: 93794.1, 0.00970016/step Wall: 93794.1, 0.00970016/step, 4.40953 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48363500 1895.4158 10464.8971 6926.5642 98.2922 -81400.0305 520.3563 0.0000 0.0000 24363.5475 -37130.9573 309.6151 -61494.5048 -36955.8589 310.2773 121.4911 124.5409 350094.2072 22.5224 22.1637 PRESSURE: 48364000 -138.9 292.104 -6.53145 292.104 -57.4464 107.181 -6.53145 107.181 -375.88 GPRESSURE: 48364000 -92.5018 48.7915 -0.253598 205.33 -96.1329 35.6794 -63.091 265.46 -300.226 PRESSAVG: 48364000 -46.2641 -11.7968 48.9608 -11.7968 71.8762 34.7054 48.9608 34.7054 9.65463 GPRESSAVG: 48364000 -48.2897 -14.909 47.6414 -11.6852 72.131 34.0163 47.1405 33.64 8.0756 TIMING: 48364000 CPU: 93799, 0.00973595/step Wall: 93799, 0.00973595/step, 4.42445 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48364000 1893.4749 10358.4776 6881.8728 88.7179 -81530.6997 539.1512 0.0000 0.0000 24651.8498 -37117.1554 313.2789 -61769.0051 -36936.1662 309.2878 -190.7422 -162.9536 349507.4393 11.7556 10.6389 LDB: ============= START OF LOAD BALANCING ============== 93802.1 LDB: ============== END OF LOAD BALANCING =============== 93802.1 LDB: =============== DONE WITH MIGRATION ================ 93802.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93802.5 LDB: Largest compute 132 load 0.045162 is 13.7% of average load 0.329654 LDB: Average compute 0.012432 is 3.8% of average load 0.329654 LDB: TIME 93802.5 LOAD: AVG 0.329654 MAX 0.353477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93802.5 LOAD: AVG 0.329654 MAX 0.353477 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93802.5 LOAD: AVG 0.329654 MAX 0.348263 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93802.5 LDB: =============== DONE WITH MIGRATION ================ 93802.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48364500 -667.098 2.84742 26.7046 2.84742 -459.169 101.408 26.7046 101.408 -595.078 GPRESSURE: 48364500 -702.571 -94.548 55.3523 -31.1651 -464.516 80.2153 40.7391 241.114 -589.269 PRESSAVG: 48364500 -119.985 18.7918 -7.2981 18.7918 104.401 -34.935 -7.2981 -34.935 1.64754 GPRESSAVG: 48364500 -120.823 20.857 -7.45288 18.5652 103.411 -33.4616 -5.43139 -34.905 0.626364 TIMING: 48364500 CPU: 93803.8, 0.00967627/step Wall: 93803.8, 0.00967626/step, 4.39598 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48364500 1929.3877 10462.1999 6873.0481 99.0830 -81112.2931 524.9780 0.0000 0.0000 24177.3535 -37046.2429 307.2490 -61223.5965 -36874.8787 310.3672 -573.7819 -585.4518 352194.6212 -4.6456 -5.5954 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 -54.9724 -106.705 -118.391 -106.705 -53.3682 244.924 -118.391 244.924 166.609 GPRESSURE: 48365000 -29.9359 -235.633 -142.594 95.1622 -24.4983 224.755 -152.229 184.344 170.135 PRESSAVG: 48365000 -69.8688 19.3051 2.98657 19.3051 11.9538 -44.8858 2.98657 -44.8858 14.7555 GPRESSAVG: 48365000 -70.2828 21.0609 2.6067 20.0827 12.0748 -47.4258 1.1529 -45.0716 15.2809 TIMING: 48365000 CPU: 93808.6, 0.00957982/step Wall: 93808.6, 0.00957982/step, 4.35084 hours remaining, 3952.265625 MB of memory 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 1848.8954 10460.8829 6929.4690 83.7462 -81510.2660 746.4461 0.0000 0.0000 24203.8925 -37236.9338 307.5862 -61440.8263 -37060.9715 309.8151 19.4228 38.5670 351083.8147 -14.3865 -14.3090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48365000 PRESSURE: 48365500 -481.523 -239.199 508.179 -239.199 -209.214 -71.6115 508.179 -71.6115 -300.173 GPRESSURE: 48365500 -579.01 -372.975 479.129 -85.2176 -112.249 -8.01736 217.112 -92.6957 -220.29 PRESSAVG: 48365500 -64.3288 25.4996 11.3637 25.4996 77.2244 -50.4067 11.3637 -50.4067 -14.0795 GPRESSAVG: 48365500 -64.0341 27.9553 12.0053 24.0067 78.1696 -49.7609 11.9629 -50.589 -13.8247 TIMING: 48365500 CPU: 93813.4, 0.00963409/step Wall: 93813.4, 0.00963409/step, 4.37415 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48365500 1919.0300 10463.1833 6900.1305 86.4674 -81490.9809 605.7347 0.0000 0.0000 24446.6675 -37069.7675 310.6714 -61516.4350 -36890.7243 309.4667 -330.3033 -303.8496 351928.4200 -0.3947 0.1036 LDB: ============= START OF LOAD BALANCING ============== 93817.5 LDB: ============== END OF LOAD BALANCING =============== 93817.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93817.5 LDB: ============= START OF LOAD BALANCING ============== 93817.9 LDB: Largest compute 2527 load 0.044394 is 13.4% of average load 0.331051 LDB: Average compute 0.012452 is 3.8% of average load 0.331051 LDB: TIME 93817.9 LOAD: AVG 0.331051 MAX 0.351165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93817.9 LOAD: AVG 0.331051 MAX 0.351165 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93817.9 LOAD: AVG 0.331051 MAX 0.350378 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93817.9 LDB: =============== DONE WITH MIGRATION ================ 93817.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48366000 -324.35 317.473 -219.177 317.473 418.839 -38.2329 -219.177 -38.2329 277.215 GPRESSURE: 48366000 -299.236 290.091 -345.728 231.159 444.372 -127.529 -262.748 7.85142 327.205 PRESSAVG: 48366000 -8.50416 4.42784 17.001 4.42784 37.9998 -21.5023 17.001 -21.5023 40.0734 GPRESSAVG: 48366000 -8.61576 1.68703 15.7965 4.71108 38.5841 -20.4923 17.8634 -20.0682 40.2639 TIMING: 48366000 CPU: 93818.2, 0.00966432/step Wall: 93818.2, 0.00966432/step, 4.38653 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48366000 1951.7632 10428.4821 6869.3371 101.0109 -81713.3697 842.7464 0.0000 0.0000 24219.6587 -37300.3712 307.7866 -61520.0299 -37119.3727 309.9291 123.9013 157.4470 350508.0248 23.1897 23.4107 PRESSURE: 48366500 83.3811 -250.198 -108.396 -250.198 -287.358 -178.491 -108.396 -178.491 -140.26 GPRESSURE: 48366500 181.495 -203.935 -169.723 -428.136 -285.45 -242.699 -151.64 -75.0083 -148.342 PRESSAVG: 48366500 -50.4746 -13.0167 -18.0479 -13.0167 15.5121 -47.7484 -18.0479 -47.7484 -7.34221 GPRESSAVG: 48366500 -50.627 -11.6322 -18.1311 -13.4786 14.8255 -49.8743 -17.9911 -48.3307 -9.26418 TIMING: 48366500 CPU: 93823.1, 0.00964965/step Wall: 93823.1, 0.00964965/step, 4.37853 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48366500 1897.8161 10492.1246 6872.9512 83.5550 -81629.6308 654.5673 0.0000 0.0000 24526.8004 -37101.8162 311.6898 -61628.6166 -36922.1894 310.6330 -114.7456 -84.0990 349611.6684 -14.1016 -15.0219 PRESSURE: 48367000 -205.844 -137.368 431.767 -137.368 -161.536 -80.6164 431.767 -80.6164 -441.692 GPRESSURE: 48367000 -166.344 -138.299 212.186 25.0434 -130.186 -63.239 282.403 119.225 -455.762 PRESSAVG: 48367000 -26.6683 17.8096 13.7571 17.8096 15.6983 5.46222 13.7571 5.46222 26.0632 GPRESSAVG: 48367000 -25.9515 15.5914 13.1309 18.1316 15.2845 3.62092 16.3223 5.31687 26.8882 TIMING: 48367000 CPU: 93827.9, 0.0097031/step Wall: 93827.9, 0.0097031/step, 4.40143 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48367000 1899.1386 10457.5570 6886.2737 84.8817 -81340.5748 544.3584 0.0000 0.0000 24383.6770 -37084.6884 309.8709 -61468.3654 -36888.9580 310.3235 -269.6909 -250.7641 350645.6833 5.0311 5.4071 LDB: ============= START OF LOAD BALANCING ============== 93833 LDB: ============== END OF LOAD BALANCING =============== 93833 LDB: =============== DONE WITH MIGRATION ================ 93833 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93833.4 LDB: Largest compute 100 load 0.044127 is 13.3% of average load 0.330596 LDB: Average compute 0.012438 is 3.8% of average load 0.330596 LDB: TIME 93833.4 LOAD: AVG 0.330596 MAX 0.358785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93833.4 LOAD: AVG 0.330596 MAX 0.358785 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93833.4 LOAD: AVG 0.330596 MAX 0.348283 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93833.4 LDB: =============== DONE WITH MIGRATION ================ 93833.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48367500 59.7445 -204.495 116.738 -204.495 61.8094 156.726 116.738 156.726 658.425 GPRESSURE: 48367500 165.305 -184.732 271.507 -165.551 104.191 -104.209 55.6076 152.252 577.396 PRESSAVG: 48367500 6.60985 -3.26048 -69.9746 -3.26048 -19.4418 0.0725977 -69.9746 0.0725978 -6.50047 GPRESSAVG: 48367500 6.3964 -1.82751 -68.9451 -2.28412 -17.9783 -1.28933 -71.198 -2.18103 -7.46116 TIMING: 48367500 CPU: 93832.7, 0.00966854/step Wall: 93832.7, 0.00966853/step, 4.38441 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48367500 1887.2467 10597.7094 6952.5142 76.5947 -81627.7908 823.5945 0.0000 0.0000 24385.7832 -36904.3481 309.8977 -61290.1313 -36717.7093 311.6586 259.9931 282.2971 350187.2286 -6.4441 -6.3477 PRESSURE: 48368000 386.052 -34.8664 44.4295 -34.8664 15.0782 -181.466 44.4295 -181.466 223.727 GPRESSURE: 48368000 436.669 -60.811 -38.8057 -50.4181 31.4863 -136.318 194.003 -136.079 222.282 PRESSAVG: 48368000 -34.3421 -2.17635 -19.9926 -2.17635 40.2734 -2.07134 -19.9926 -2.07134 -16.7584 GPRESSAVG: 48368000 -35.4062 -1.8262 -18.2717 -3.80172 39.7769 -2.26459 -18.11 -0.780284 -16.8129 TIMING: 48368000 CPU: 93837.6, 0.00967922/step Wall: 93837.6, 0.00967922/step, 4.38791 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48368000 1906.1259 10450.0770 6936.0977 107.6362 -81465.1008 694.1464 0.0000 0.0000 24194.6509 -37176.3666 307.4688 -61371.0176 -37000.8648 309.9916 208.2857 230.1456 349483.6083 -3.6090 -4.1474 PRESSURE: 48368500 -298.42 -199.028 102.524 -199.028 -492.218 -398.706 102.524 -398.706 -409.427 GPRESSURE: 48368500 -358.94 -235.533 -6.02672 -127.767 -426.439 -400.484 48.7279 -288.516 -438.551 PRESSAVG: 48368500 -24.809 -10.1012 9.62938 -10.1012 46.6805 -11.1089 9.62938 -11.1089 -14.8169 GPRESSAVG: 48368500 -23.9705 -11.9264 8.44417 -10.3673 47.6937 -10.638 7.56228 -11.9827 -14.6239 TIMING: 48368500 CPU: 93842.4, 0.00965003/step Wall: 93842.4, 0.00965003/step, 4.37334 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48368500 1896.4894 10408.6193 6957.8791 83.8252 -81343.8106 506.8061 0.0000 0.0000 24493.8450 -36996.3465 311.2710 -61490.1915 -36824.9120 310.4093 -400.0218 -407.9766 351173.4960 2.3515 3.0331 LDB: ============= START OF LOAD BALANCING ============== 93848.5 LDB: ============== END OF LOAD BALANCING =============== 93848.5 LDB: =============== DONE WITH MIGRATION ================ 93848.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93848.9 LDB: Largest compute 142 load 0.043387 is 13.2% of average load 0.329364 LDB: Average compute 0.012435 is 3.8% of average load 0.329364 LDB: TIME 93848.9 LOAD: AVG 0.329364 MAX 0.360848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93848.9 LOAD: AVG 0.329364 MAX 0.360848 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93848.9 LOAD: AVG 0.329364 MAX 0.348737 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93848.9 LDB: =============== DONE WITH MIGRATION ================ 93848.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48369000 420.204 26.3275 -290.341 26.3275 -75.5082 -85.3821 -290.341 -85.3821 -37.9019 GPRESSURE: 48369000 417.031 200.411 -76.8553 -8.11607 -92.0079 -166.988 -249.89 -29.6747 51.5601 PRESSAVG: 48369000 -36.3817 -43.7712 -3.20419 -43.7712 55.5057 43.9703 -3.20419 43.9703 -42.897 GPRESSAVG: 48369000 -36.0924 -42.5668 -2.16061 -41.3593 55.2247 44.4205 -1.57402 43.8078 -41.0288 TIMING: 48369000 CPU: 93847.3, 0.00978593/step Wall: 93847.3, 0.00978593/step, 4.43357 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48369000 1881.0623 10430.1891 6897.6666 82.3579 -81571.2142 564.7138 0.0000 0.0000 24619.9265 -37095.2980 312.8732 -61715.2245 -36924.3249 310.0005 102.2648 125.5276 350438.6209 -7.9243 -7.2988 PRESSURE: 48369500 164.143 -306.609 -131.572 -306.609 156.167 20.6756 -131.572 20.6756 18.4684 GPRESSURE: 48369500 221.11 -174.26 -72.3164 -311.494 174.179 81.9403 -156.892 191.195 -15.8651 PRESSAVG: 48369500 -21.0691 -6.0451 -11.6088 -6.0451 31.1403 -44.7439 -11.6088 -44.7439 14.2835 GPRESSAVG: 48369500 -21.3745 -6.03592 -10.7631 -4.11185 31.9819 -42.2819 -12.0929 -46.3202 14.888 TIMING: 48369500 CPU: 93852.2, 0.00972057/step Wall: 93852.2, 0.00972057/step, 4.40261 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48369500 1967.0021 10472.5559 6959.1906 95.7695 -81428.1157 608.2637 0.0000 0.0000 24464.9005 -36860.4333 310.9031 -61325.3338 -36689.6132 310.0381 112.9261 126.4745 350870.9471 8.1182 8.4985 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 58.1669 -134.721 -97.6975 -134.721 706.065 60.4071 -97.6975 60.4071 -263.901 GPRESSURE: 48370000 139.526 -101.627 -156.242 23.9822 754.431 71.8 -66.9794 66.8837 -287.585 PRESSAVG: 48370000 -29.4678 -33.6569 -8.05817 -33.6569 71.4638 8.62378 -8.05817 8.62378 12.011 GPRESSAVG: 48370000 -28.0731 -32.8202 -7.94959 -32.9775 71.5752 8.39198 -8.10089 9.64214 11.5658 TIMING: 48370000 CPU: 93857, 0.00973643/step Wall: 93857, 0.00973643/step, 4.40844 hours remaining, 3952.265625 MB of memory 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 1967.3121 10439.7766 6909.9391 90.4698 -81555.8865 821.3645 0.0000 0.0000 24328.4853 -36998.5391 309.1696 -61327.0244 -36818.6620 310.4721 166.7767 202.1240 349815.7189 18.0023 18.3559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48370000 PRESSURE: 48370500 -101.489 -13.6992 -60.7744 -13.6992 192.984 -189.564 -60.7744 -189.564 276.12 GPRESSURE: 48370500 -73.7132 92.2155 -130.147 92.5393 239.852 -154.367 -22.3079 -263.711 240.316 PRESSAVG: 48370500 -43.5679 41.8123 -66.0286 41.8123 46.3022 0.545816 -66.0286 0.545816 8.20931 GPRESSAVG: 48370500 -45.3625 40.223 -65.5427 39.8789 46.6793 1.23661 -64.7946 0.498519 7.94583 TIMING: 48370500 CPU: 93861.9, 0.00977539/step Wall: 93861.9, 0.00977539/step, 4.42472 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48370500 1892.8595 10444.0947 6943.0435 95.1939 -81353.0067 544.5576 0.0000 0.0000 24461.0808 -36972.1768 310.8546 -61433.2576 -36795.0393 311.1933 122.5384 135.4849 350237.4312 3.6479 3.0875 LDB: ============= START OF LOAD BALANCING ============== 93864.1 LDB: ============== END OF LOAD BALANCING =============== 93864.1 LDB: =============== DONE WITH MIGRATION ================ 93864.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93864.5 LDB: Largest compute 132 load 0.044223 is 13.4% of average load 0.329630 LDB: Average compute 0.012461 is 3.8% of average load 0.329630 LDB: TIME 93864.5 LOAD: AVG 0.32963 MAX 0.350761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93864.5 LOAD: AVG 0.32963 MAX 0.350761 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93864.5 LOAD: AVG 0.32963 MAX 0.349056 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93864.5 LDB: =============== DONE WITH MIGRATION ================ 93864.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48371000 245.414 267.229 -9.52629 267.229 -59.2431 28.031 -9.52629 28.031 492.436 GPRESSURE: 48371000 240.24 352.154 43.8519 351.5 -25.8779 7.08064 123.922 20.2442 560.577 PRESSAVG: 48371000 -42.7702 63.4833 14.3446 63.4833 60.8448 -50.4103 14.3446 -50.4103 16.9659 GPRESSAVG: 48371000 -43.9538 63.491 13.4949 64.3466 61.6597 -49.9887 16.2297 -51.7724 17.9937 TIMING: 48371000 CPU: 93866.8, 0.0097463/step Wall: 93866.8, 0.00974629/step, 4.4102 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48371000 1813.3102 10471.7753 6894.2492 96.5060 -81656.6187 710.1029 0.0000 0.0000 24456.8116 -37213.8636 310.8003 -61670.6751 -37037.9846 309.9771 226.2025 258.3132 350177.8671 11.6802 11.8999 PRESSURE: 48371500 -80.5308 185.681 167.03 185.681 284.911 36.03 167.03 36.03 70.828 GPRESSURE: 48371500 22.8573 187.588 118.491 231.789 279.894 93.3442 185.6 178.675 2.44028 PRESSAVG: 48371500 1.32333 6.68944 -29.9111 6.68944 11.7118 -26.0344 -29.9111 -26.0344 10.1692 GPRESSAVG: 48371500 1.02402 6.30532 -28.5812 7.66685 14.3151 -24.5579 -29.8305 -27.2836 9.45623 TIMING: 48371500 CPU: 93871.6, 0.0097058/step Wall: 93871.6, 0.0097058/step, 4.39053 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48371500 1904.9279 10422.3682 6968.1496 104.1328 -81674.6702 794.1347 0.0000 0.0000 24258.5097 -37222.4472 308.2803 -61480.9569 -37044.8799 309.3669 91.7361 101.7306 349288.3228 7.7348 8.2651 PRESSURE: 48372000 -274.751 -139.183 148.217 -139.183 286.739 217.483 148.217 217.483 609.12 GPRESSURE: 48372000 -331.316 -6.23997 272.271 -123.389 251.932 316.456 34.4613 181.719 724.418 PRESSAVG: 48372000 -50.5167 0.623607 -40.1102 0.623607 70.2658 -4.22972 -40.1102 -4.22972 8.12219 GPRESSAVG: 48372000 -49.2406 0.649968 -41.223 1.56616 70.2605 -4.12697 -40.5341 -5.84269 8.26628 TIMING: 48372000 CPU: 93876.5, 0.00972054/step Wall: 93876.5, 0.00972054/step, 4.39585 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48372000 1886.4678 10503.1333 6945.4672 91.0471 -81767.4899 735.6870 0.0000 0.0000 24651.3009 -36954.3864 313.2719 -61605.6873 -36775.5756 309.9333 207.0363 215.0116 350614.1896 9.2904 9.7620 LDB: ============= START OF LOAD BALANCING ============== 93879.7 LDB: ============== END OF LOAD BALANCING =============== 93879.7 LDB: =============== DONE WITH MIGRATION ================ 93879.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93880.1 LDB: Largest compute 107 load 0.044093 is 13.3% of average load 0.331668 LDB: Average compute 0.012515 is 3.8% of average load 0.331668 LDB: TIME 93880.1 LOAD: AVG 0.331668 MAX 0.357746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93880.1 LOAD: AVG 0.331668 MAX 0.357746 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93880.1 LOAD: AVG 0.331668 MAX 0.351212 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93880.1 LDB: =============== DONE WITH MIGRATION ================ 93880.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48372500 260.809 176.704 -83.0565 176.704 67.6004 -54.3616 -83.0565 -54.3616 114.614 GPRESSURE: 48372500 49.1694 239.506 -190.483 188.009 215.282 148.519 73.8359 -27.3151 231.065 PRESSAVG: 48372500 -60.7959 52.8754 -48.4492 52.8754 -35.1144 -31.4033 -48.4492 -31.4033 9.97623 GPRESSAVG: 48372500 -60.2735 53.4468 -49.8925 52.0742 -33.9662 -32.8117 -47.8661 -30.4347 10.1393 TIMING: 48372500 CPU: 93881.4, 0.00976236/step Wall: 93881.4, 0.00976236/step, 4.4134 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48372500 1882.2849 10455.3746 6951.6901 96.4491 -81628.6954 731.3429 0.0000 0.0000 24578.2690 -36933.2849 312.3438 -61511.5538 -36756.1635 310.8536 147.6744 165.1723 348635.7848 -28.6447 -28.0335 PRESSURE: 48373000 -323.654 -155.103 -71.4582 -155.103 -45.7599 -178.893 -71.4582 -178.893 -42.3736 GPRESSURE: 48373000 -304.361 -62.1675 96.5253 16.9998 -110.403 -189.637 -160.045 -276.424 2.53249 PRESSAVG: 48373000 -37.7203 47.9631 -16.1676 47.9631 12.8275 -6.6355 -16.1676 -6.6355 -12.6648 GPRESSAVG: 48373000 -36.9661 48.2633 -15.524 46.0769 12.2538 -6.99513 -16.4955 -8.17802 -11.4265 TIMING: 48373000 CPU: 93886.2, 0.00969879/step Wall: 93886.2, 0.00969879/step, 4.38332 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48373000 1821.0660 10409.3777 6938.2125 87.5672 -81344.4041 572.2531 0.0000 0.0000 24258.9490 -37256.9784 308.2859 -61515.9275 -37077.3146 309.8086 -137.2625 -137.4106 350666.2643 -12.5192 -12.0463 PRESSURE: 48373500 -265.261 -378.309 -389.46 -378.309 300.027 -10.8019 -389.46 -10.8019 -785.555 GPRESSURE: 48373500 -190.814 -285.31 -311.021 -356.64 215.912 86.8653 -523.865 1.9805 -739.413 PRESSAVG: 48373500 38.2752 -22.5559 -22.5555 -22.5559 -48.0321 -1.71317 -22.5555 -1.71317 6.90491 GPRESSAVG: 48373500 38.2927 -22.6496 -23.6 -23.1621 -50.3606 0.275787 -22.0528 -0.739492 6.26711 TIMING: 48373500 CPU: 93891.1, 0.0097228/step Wall: 93891.1, 0.0097228/step, 4.39281 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48373500 1919.6944 10259.5655 6922.9772 93.1341 -81323.7497 517.1545 0.0000 0.0000 24501.9220 -37109.3019 311.3736 -61611.2240 -36924.5486 309.1847 -250.2630 -238.1049 350397.8150 -0.9507 -1.9336 LDB: ============= START OF LOAD BALANCING ============== 93895.2 LDB: ============== END OF LOAD BALANCING =============== 93895.2 LDB: =============== DONE WITH MIGRATION ================ 93895.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93895.6 LDB: Largest compute 2612 load 0.044331 is 13.4% of average load 0.330469 LDB: Average compute 0.012457 is 3.8% of average load 0.330469 LDB: TIME 93895.6 LOAD: AVG 0.330469 MAX 0.35769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93895.6 LOAD: AVG 0.330469 MAX 0.35769 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93895.6 LOAD: AVG 0.330469 MAX 0.349531 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93895.6 LDB: =============== DONE WITH MIGRATION ================ 93895.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48374000 -465.808 -285.672 -436.484 -285.672 -59.2143 338.455 -436.484 338.455 230.153 GPRESSURE: 48374000 -310.192 -195.23 -317.197 -173.996 -79.6082 295.149 -513.174 222.787 244.993 PRESSAVG: 48374000 -10.8102 -12.824 -8.571 -12.824 -0.458211 -27.346 -8.571 -27.346 -11.6628 GPRESSAVG: 48374000 -9.14388 -14.0373 -6.75112 -12.2096 0.159645 -26.8461 -8.84388 -28.1094 -12.7388 TIMING: 48374000 CPU: 93896, 0.00971224/step Wall: 93896, 0.00971224/step, 4.3867 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48374000 1839.2376 10413.9942 6913.3520 90.9132 -81583.6038 636.6892 0.0000 0.0000 24349.4984 -37339.9192 309.4366 -61689.4176 -37162.6939 308.8030 -98.2897 -48.2688 350704.2100 -7.6437 -7.2410 PRESSURE: 48374500 -218.249 56.7484 -208.369 56.7484 -2.12744 -48.0084 -208.369 -48.0084 354.062 GPRESSURE: 48374500 -240.857 143.2 -185.201 233.821 13.7227 -51.7045 -238.659 215.864 373.132 PRESSAVG: 48374500 7.17459 39.6862 101.068 39.6862 -11.9792 -49.8333 101.068 -49.8333 19.3412 GPRESSAVG: 48374500 6.94374 42.1533 99.9557 38.9984 -12.506 -49.5337 101.473 -48.2281 19.4848 TIMING: 48374500 CPU: 93900.8, 0.00965948/step Wall: 93900.8, 0.00965948/step, 4.36152 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48374500 1894.6243 10306.3156 6898.5657 93.6611 -81333.7841 666.7643 0.0000 0.0000 24302.7810 -37171.0721 308.8429 -61473.8532 -36992.4662 309.8601 44.5618 48.6660 350719.6367 4.8455 4.6408 WRITING COORDINATES TO DCD FILE AT STEP 48375000 WRITING COORDINATES TO RESTART FILE AT STEP 48375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48375000 -135.113 156.577 259.98 156.577 95.9196 -363.426 259.98 -363.426 -189.095 GPRESSURE: 48375000 -147.249 205.202 262.984 162.887 111.097 -427.525 180.326 -227.653 -132.387 PRESSAVG: 48375000 2.52099 -5.98799 5.34572 -5.98799 9.43674 -14.1779 5.34572 -14.1779 7.81398 GPRESSAVG: 48375000 1.32273 -7.97451 6.4262 -4.46474 9.75166 -14.1211 6.2558 -15.3395 7.41856 TIMING: 48375000 CPU: 93905.6, 0.00973869/step Wall: 93905.6, 0.00973869/step, 4.39593 hours remaining, 3952.265625 MB of memory 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 1952.3235 10329.6000 6872.0335 82.8747 -81198.7308 430.8997 0.0000 0.0000 24364.4983 -37166.5011 309.6272 -61530.9994 -36991.1876 309.3427 -76.0961 -56.1797 349697.1204 6.5906 6.1643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48375000 LDB: ============= START OF LOAD BALANCING ============== 93910.7 LDB: ============== END OF LOAD BALANCING =============== 93910.7 LDB: =============== DONE WITH MIGRATION ================ 93910.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93911.1 LDB: Largest compute 98 load 0.044391 is 13.4% of average load 0.331615 LDB: Average compute 0.012476 is 3.8% of average load 0.331615 LDB: TIME 93911.1 LOAD: AVG 0.331615 MAX 0.365407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93911.1 LOAD: AVG 0.331615 MAX 0.365407 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93911.1 LOAD: AVG 0.331615 MAX 0.350992 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93911.1 LDB: =============== DONE WITH MIGRATION ================ 93911.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48375500 -512.119 -69.2527 102.557 -69.2527 403.415 -45.9106 102.557 -45.9106 -296.404 GPRESSURE: 48375500 -564.545 13.9544 -11.0649 56.8907 433.674 -169.017 169.152 -4.58598 -191.158 PRESSAVG: 48375500 21.7881 -32.5188 6.97375 -32.5188 16.7163 -25.9756 6.97375 -25.9756 -16.6977 GPRESSAVG: 48375500 20.5615 -32.0431 7.18729 -33.4318 16.6142 -27.8988 5.10486 -26.2663 -15.5138 TIMING: 48375500 CPU: 93910.5, 0.00973747/step Wall: 93910.5, 0.00973747/step, 4.39404 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48375500 1896.0287 10412.1574 6881.5593 100.0669 -81477.0328 603.2989 0.0000 0.0000 24333.5492 -37250.3724 309.2339 -61583.9216 -37066.5742 309.7981 -135.0356 -107.3432 349422.5657 7.2689 7.2206 PRESSURE: 48376000 237.735 -214.201 568.799 -214.201 18.6903 151.708 568.799 151.708 -281.619 GPRESSURE: 48376000 216.915 -152.49 422.047 -200.297 12.2936 96.6075 653.113 194.047 -196.948 PRESSAVG: 48376000 -17.8901 22.1651 0.771892 22.1651 27.2701 -33.4717 0.771892 -33.4717 -5.35585 GPRESSAVG: 48376000 -17.4661 20.7446 2.97153 20.8775 27.8303 -32.5508 0.406176 -34.2946 -5.7545 TIMING: 48376000 CPU: 93915.4, 0.00969724/step Wall: 93915.4, 0.00969724/step, 4.37453 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48376000 1854.7530 10415.4546 6889.2480 103.9025 -81443.9906 745.0112 0.0000 0.0000 24196.3004 -37239.3208 307.4897 -61435.6212 -37059.3943 308.5494 -8.3981 10.7534 350356.2299 1.3414 1.5366 PRESSURE: 48376500 -428.106 -105.823 -32.7414 -105.823 -292.099 215.436 -32.7414 215.436 -457.487 GPRESSURE: 48376500 -381.481 -28.9957 94.8394 -62.1599 -357.986 43.883 -228.308 238.303 -391.663 PRESSAVG: 48376500 -24.0422 -37.5701 42.6263 -37.5701 11.7444 -30.0313 42.6263 -30.0313 -2.74738 GPRESSAVG: 48376500 -23.7765 -36.6062 41.9153 -39.0504 11.0628 -29.1058 43.8517 -28.9132 -0.897622 TIMING: 48376500 CPU: 93920.2, 0.00972346/step Wall: 93920.2, 0.00972346/step, 4.38501 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48376500 1890.3083 10410.5688 6890.0820 95.0004 -80994.9495 506.4300 0.0000 0.0000 24317.4678 -36885.0920 309.0295 -61202.5598 -36709.3615 309.3921 -392.5641 -377.0434 351125.8748 -5.0151 -4.5371 LDB: ============= START OF LOAD BALANCING ============== 93926.3 LDB: ============== END OF LOAD BALANCING =============== 93926.3 LDB: =============== DONE WITH MIGRATION ================ 93926.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93926.7 LDB: Largest compute 132 load 0.048149 is 14.6% of average load 0.329594 LDB: Average compute 0.012458 is 3.8% of average load 0.329594 LDB: TIME 93926.7 LOAD: AVG 0.329594 MAX 0.3584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93926.7 LOAD: AVG 0.329594 MAX 0.3584 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93926.7 LOAD: AVG 0.329594 MAX 0.34909 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93926.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93926.7 PRESSURE: 48377000 84.3642 -102.195 -190.835 -102.195 133.811 16.0488 -190.835 16.0488 -80.4697 GPRESSURE: 48377000 174.069 -7.13373 -66.9514 -78.4068 186.34 85.1729 -35.1426 8.98686 -160.331 PRESSAVG: 48377000 69.1887 -18.3263 49.2677 -18.3263 -20.4815 -44.5647 49.2677 -44.5647 25.3787 GPRESSAVG: 48377000 70.4396 -18.7116 48.766 -18.383 -19.1341 -43.8583 49.8301 -43.379 24.5305 TIMING: 48377000 CPU: 93925.1, 0.00976885/step Wall: 93925.1, 0.00976885/step, 4.40412 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48377000 1966.4712 10326.7522 6888.4480 105.2404 -81471.9022 739.0346 0.0000 0.0000 24216.8888 -37229.0671 307.7514 -61445.9558 -37059.6046 309.0187 45.9018 66.6929 350277.1637 24.6953 25.2787 PRESSURE: 48377500 63.2236 23.1932 383.322 23.1932 -329.412 -139.751 383.322 -139.751 -265.775 GPRESSURE: 48377500 6.22918 99.914 286.38 -55.304 -220.836 -180.364 459.593 -67.6885 -208.933 PRESSAVG: 48377500 70.2048 18.4988 66.8849 18.4988 -49.3455 -1.00475 66.8849 -1.00475 -4.25623 GPRESSAVG: 48377500 69.6885 18.7964 66.1496 18.1238 -48.0143 -0.52257 65.9142 -3.57193 -2.65879 TIMING: 48377500 CPU: 93929.9, 0.00967136/step Wall: 93929.9, 0.00967136/step, 4.35883 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48377500 1940.4735 10600.1991 6932.0190 89.8997 -81380.9127 496.4740 0.0000 0.0000 24425.7254 -36896.1219 310.4053 -61321.8473 -36720.8153 310.3874 -177.3209 -141.1800 348874.5442 5.5343 6.3385 PRESSURE: 48378000 -864.722 -269.158 252.208 -269.158 -469.458 -114.616 252.208 -114.616 -343.486 GPRESSURE: 48378000 -841.297 -334.72 379.07 -221.828 -469.411 28.7497 185.395 -167.165 -321.663 PRESSAVG: 48378000 125.465 2.61929 -7.92495 2.61929 -77.7407 -1.13462 -7.92495 -1.13462 16.5613 GPRESSAVG: 48378000 126.58 3.32016 -8.16068 4.05304 -75.8587 -1.38048 -7.87327 -0.804487 18.5148 TIMING: 48378000 CPU: 93934.8, 0.00970556/step Wall: 93934.8, 0.00970556/step, 4.37289 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48378000 1929.4304 10265.4650 7000.3011 86.0652 -81356.2077 502.8374 0.0000 0.0000 24349.8785 -37222.2301 309.4414 -61572.1086 -37039.5630 309.9176 -559.2220 -544.1237 349383.9319 21.4285 23.0787 PRESSURE: 48378500 -510.305 -450.999 -355.255 -450.999 -803.825 142.979 -355.255 142.979 215.406 GPRESSURE: 48378500 -456.574 -299.208 -339.128 -404.195 -816.412 255.735 -252.783 34.7485 203.031 PRESSAVG: 48378500 56.75 -5.56045 -35.6371 -5.56045 -44.9811 11.9999 -35.6371 11.9999 1.82745 GPRESSAVG: 48378500 56.5605 -5.43655 -36.1639 -5.76131 -47.0649 11.7307 -37.0984 10.6081 0.423448 TIMING: 48378500 CPU: 93939.7, 0.00976638/step Wall: 93939.7, 0.00976638/step, 4.39894 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48378500 1906.9030 10497.2555 6923.7821 75.1261 -81183.2920 356.7273 0.0000 0.0000 24226.3702 -37197.1279 307.8719 -61423.4981 -37022.3084 309.4966 -366.2412 -356.6518 349215.9487 4.5321 3.3063 LDB: ============= START OF LOAD BALANCING ============== 93941.9 LDB: ============== END OF LOAD BALANCING =============== 93941.9 LDB: =============== DONE WITH MIGRATION ================ 93941.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93942.3 LDB: Largest compute 132 load 0.044091 is 13.3% of average load 0.332075 LDB: Average compute 0.012475 is 3.8% of average load 0.332075 LDB: TIME 93942.3 LOAD: AVG 0.332075 MAX 0.352006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93942.3 LOAD: AVG 0.332075 MAX 0.352006 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93942.3 LOAD: AVG 0.332075 MAX 0.351609 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93942.3 LDB: =============== DONE WITH MIGRATION ================ 93942.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48379000 18.4249 -24.1037 120.986 -24.1037 97.3581 326.316 120.986 326.316 -309.057 GPRESSURE: 48379000 110.165 87.9421 87.8421 -44.1988 69.2988 377.775 59.622 294.224 -290.992 PRESSAVG: 48379000 92.9358 40.3788 -12.4711 40.3788 -51.2336 30.65 -12.4711 30.65 18.9278 GPRESSAVG: 48379000 93.5056 40.1952 -11.4242 40.9255 -49.9755 31.9663 -11.0181 31.3745 18.6879 TIMING: 48379000 CPU: 93944.5, 0.00971114/step Wall: 93944.5, 0.00971114/step, 4.37271 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48379000 1911.3643 10360.0387 6879.0759 96.7654 -81558.2170 658.2627 0.0000 0.0000 24500.4463 -37152.2638 311.3549 -61652.7101 -36969.5713 309.6398 -64.4247 -37.1761 350234.8084 20.2100 20.7394 PRESSURE: 48379500 -188.503 -4.0315 17.7931 -4.0315 -340.937 81.6296 17.7931 81.6296 -382.331 GPRESSURE: 48379500 -112.288 -68.0392 -98.2887 -109.643 -273.209 74.0167 15.9237 121.992 -475.131 PRESSAVG: 48379500 70.4653 -44.6709 61.1491 -44.6709 -83.0132 22.3001 61.1491 22.3001 -0.473828 GPRESSAVG: 48379500 71.0619 -43.7894 59.1721 -44.0352 -80.879 23.1927 60.7408 22.2936 -0.501495 TIMING: 48379500 CPU: 93949.4, 0.00968264/step Wall: 93949.4, 0.00968264/step, 4.35853 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48379500 1924.0446 10357.7231 6898.3697 86.2666 -81311.0240 401.5109 0.0000 0.0000 24441.7152 -37201.3939 310.6085 -61643.1091 -37023.9647 309.2849 -303.9238 -286.8761 350124.0728 -4.3406 -3.4395 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 279.106 423.028 -111.747 423.028 275.711 -540.885 -111.747 -540.885 -270.68 GPRESSURE: 48380000 262.439 358.63 -171.106 100.817 129.665 -442.256 -17.0515 -446.662 -102.644 PRESSAVG: 48380000 76.1252 51.7605 -33.7713 51.7605 -105.173 20.7044 -33.7713 20.7044 8.26975 GPRESSAVG: 48380000 75.7116 49.9535 -33.1488 53.2229 -104.658 19.2731 -34.6517 21.2229 8.61248 TIMING: 48380000 CPU: 93954.2, 0.00971419/step Wall: 93954.2, 0.00971419/step, 4.37138 hours remaining, 3952.265625 MB of memory 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 1905.7169 10406.9253 6907.3258 73.0672 -81037.0809 417.1962 0.0000 0.0000 24464.7873 -36862.0620 310.9017 -61326.8494 -36691.6029 310.3560 94.7124 96.4869 350463.9503 -6.9261 -6.7779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48380000 LDB: ============= START OF LOAD BALANCING ============== 93957.4 LDB: ============== END OF LOAD BALANCING =============== 93957.4 LDB: =============== DONE WITH MIGRATION ================ 93957.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93957.8 LDB: Largest compute 107 load 0.044857 is 13.6% of average load 0.331032 LDB: Average compute 0.012426 is 3.8% of average load 0.331032 LDB: TIME 93957.8 LOAD: AVG 0.331032 MAX 0.352175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93957.8 LOAD: AVG 0.331032 MAX 0.352175 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93957.8 LOAD: AVG 0.331032 MAX 0.350414 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93957.8 LDB: =============== DONE WITH MIGRATION ================ 93957.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48380500 -538.616 -44.3671 -366.006 -44.3671 119.593 -126.163 -366.006 -126.163 218.18 GPRESSURE: 48380500 -415.035 89.0044 -272.051 -77.5703 154.283 -126.774 -373.979 39.4208 99.6074 PRESSAVG: 48380500 -11.4834 33.1363 -45.5795 33.1363 -39.2832 -23.4267 -45.5795 -23.4267 12.0569 GPRESSAVG: 48380500 -9.42138 35.2897 -47.0869 31.3449 -42.2293 -25.5704 -46.2849 -23.3167 12.0432 TIMING: 48380500 CPU: 93959.1, 0.00974581/step Wall: 93959.1, 0.00974581/step, 4.38426 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48380500 1873.5188 10424.3352 6947.0418 85.1499 -81200.1640 500.0069 0.0000 0.0000 24505.5049 -36864.6065 311.4191 -61370.1113 -36690.8365 310.9261 -66.9475 -53.7148 351713.6036 -12.9032 -13.2025 PRESSURE: 48381000 197.347 57.037 -210.341 57.037 -239.705 -144.33 -210.341 -144.33 199.891 GPRESSURE: 48381000 195.658 15.9762 -253.256 61.0657 -210.826 -318.301 -198.429 -125.246 220.224 PRESSAVG: 48381000 37.8027 31.7118 -36.898 31.7118 -56.0492 -84.6446 -36.898 -84.6446 -16.7122 GPRESSAVG: 48381000 36.4587 29.7031 -37.9063 31.0695 -54.7986 -83.8104 -36.4166 -85.1587 -17.4153 TIMING: 48381000 CPU: 93963.9, 0.00965836/step Wall: 93963.9, 0.00965836/step, 4.34358 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48381000 1892.4329 10448.2425 6909.5950 71.2493 -81297.7945 629.4649 0.0000 0.0000 24316.3972 -37030.4126 309.0159 -61346.8098 -36846.9015 310.4472 52.5109 68.3522 351182.7811 -11.6529 -11.9184 PRESSURE: 48381500 89.9598 87.2827 -284.06 87.2827 -245.958 133.311 -284.06 133.311 -134.416 GPRESSURE: 48381500 -34.0002 -152.16 -199.12 162.251 -191.497 212.656 -338.332 86.9863 -47.3679 PRESSAVG: 48381500 20.235 27.6805 -28.2025 27.6805 -28.4321 -55.4559 -28.2025 -55.4559 25.1739 GPRESSAVG: 48381500 19.3163 27.7722 -25.9949 29.6026 -29.598 -54.1002 -26.552 -53.2522 25.776 TIMING: 48381500 CPU: 93968.8, 0.00967523/step Wall: 93968.8, 0.00967523/step, 4.34982 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48381500 1991.7885 10418.1430 6877.7152 99.4151 -81123.9083 532.8735 0.0000 0.0000 24198.7883 -37005.1847 307.5214 -61203.9730 -36836.6298 310.2125 -96.8048 -90.9550 352713.0505 5.6589 5.1648 LDB: ============= START OF LOAD BALANCING ============== 93972.9 LDB: ============== END OF LOAD BALANCING =============== 93972.9 LDB: =============== DONE WITH MIGRATION ================ 93972.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93973.3 LDB: Largest compute 2503 load 0.043988 is 13.3% of average load 0.330474 LDB: Average compute 0.012446 is 3.8% of average load 0.330474 LDB: TIME 93973.3 LOAD: AVG 0.330474 MAX 0.35041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93973.3 LOAD: AVG 0.330474 MAX 0.35041 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93973.3 LOAD: AVG 0.330474 MAX 0.349447 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93973.3 LDB: =============== DONE WITH MIGRATION ================ 93973.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48382000 9.05423 -91.6391 18.5373 -91.6391 159.08 -59.1734 18.5373 -59.1734 341.849 GPRESSURE: 48382000 -66.5412 -148.159 84.7681 68.0609 241.107 -192.269 81.6832 -141.449 387.107 PRESSAVG: 48382000 48.1001 24.4973 26.6295 24.4973 -25.1418 11.7463 26.6295 11.7463 -12.7423 GPRESSAVG: 48382000 49.5447 24.0772 25.7579 23.4923 -25.6379 12.2527 26.0745 11.815 -13.8695 TIMING: 48382000 CPU: 93973.6, 0.00970591/step Wall: 93973.6, 0.00970591/step, 4.36227 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48382000 1909.7680 10512.5779 6929.3400 84.0666 -81399.5385 723.3155 0.0000 0.0000 24409.5016 -36830.9688 310.1991 -61240.4705 -36658.4618 309.9094 169.9944 187.2243 350525.1977 3.4053 3.3458 PRESSURE: 48382500 350.486 459.637 -117.394 459.637 315.54 282.231 -117.394 282.231 516.293 GPRESSURE: 48382500 495.707 415.204 -118.168 314.854 308.846 283.266 -97.6441 137.613 407.81 PRESSAVG: 48382500 14.0577 33.9015 20.1343 33.9015 22.6983 -46.0191 20.1343 -46.0191 12.3537 GPRESSAVG: 48382500 14.1692 34.6135 20.5667 34.1101 21.553 -46.938 20.0608 -43.5635 13.9071 TIMING: 48382500 CPU: 93978.5, 0.00964637/step Wall: 93978.5, 0.00964637/step, 4.33417 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48382500 1855.8277 10416.5715 6952.3604 86.8357 -81477.7263 748.6593 0.0000 0.0000 24433.4649 -36984.0068 310.5037 -61417.4717 -36808.3048 310.6538 394.1066 404.1208 350600.5489 16.3699 16.5431 PRESSURE: 48383000 -356.902 207.134 191.591 207.134 -667.986 144.17 191.591 144.17 -158.797 GPRESSURE: 48383000 -385.775 229.466 221.618 309.514 -543.543 155.308 221.31 94.2525 -174.756 PRESSAVG: 48383000 31.7369 47.4657 -7.51452 47.4657 -62.0475 -24.2803 -7.51452 -24.2803 18.4087 GPRESSAVG: 48383000 32.4574 47.1583 -7.36412 48.3372 -63.0475 -24.2796 -7.5026 -25.3707 16.1883 TIMING: 48383000 CPU: 93983.3, 0.00969973/step Wall: 93983.3, 0.00969974/step, 4.3568 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48383000 1916.9523 10455.4937 6909.7380 90.2354 -81210.6787 294.2826 0.0000 0.0000 24455.6680 -37088.3088 310.7858 -61543.9768 -36903.0491 310.5762 -394.5617 -368.0246 350315.5527 -3.9673 -4.8006 LDB: ============= START OF LOAD BALANCING ============== 93988.4 LDB: ============== END OF LOAD BALANCING =============== 93988.4 LDB: =============== DONE WITH MIGRATION ================ 93988.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 93988.8 LDB: Largest compute 130 load 0.041785 is 12.6% of average load 0.332271 LDB: Average compute 0.012505 is 3.8% of average load 0.332271 LDB: TIME 93988.8 LOAD: AVG 0.332271 MAX 0.356512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 93988.8 LOAD: AVG 0.332271 MAX 0.356512 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 93988.8 LOAD: AVG 0.332271 MAX 0.351769 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 93988.8 LDB: =============== DONE WITH MIGRATION ================ 93988.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48383500 -107.743 122.515 126.093 122.515 -3.59534 216.824 126.093 216.824 85.5353 GPRESSURE: 48383500 -39.4461 177.416 130.195 -53.5853 23.5813 204.68 259.499 99.4999 28.1505 PRESSAVG: 48383500 22.7508 51.8985 -23.8066 51.8985 -14.3736 -2.34697 -23.8066 -2.34697 -0.088965 GPRESSAVG: 48383500 22.8099 54.7841 -23.52 49.349 -15.1627 -1.64057 -22.2435 -1.96418 -2.11441 TIMING: 48383500 CPU: 93988.2, 0.00971895/step Wall: 93988.2, 0.00971895/step, 4.36408 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48383500 1909.9915 10456.3501 6896.4591 106.1987 -81453.4839 574.6433 0.0000 0.0000 24200.6404 -37309.2010 307.5449 -61509.8413 -37137.1458 309.6143 -8.6011 4.0952 348836.3576 2.7628 1.8443 PRESSURE: 48384000 -286.572 -54.8326 -275.602 -54.8326 -287.751 -143.573 -275.602 -143.573 -215.805 GPRESSURE: 48384000 -267.513 -96.469 -267.725 13.4431 -246.024 -195.138 -183.604 -252.828 -240.895 PRESSAVG: 48384000 97.2458 44.8102 16.613 44.8102 -58.8671 -26.8169 16.613 -26.8169 -3.04793 GPRESSAVG: 48384000 95.881 44.2723 16.5275 43.9774 -57.0617 -25.2483 13.7052 -27.3184 -2.4776 TIMING: 48384000 CPU: 93993, 0.00965573/step Wall: 93993, 0.00965573/step, 4.33435 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48384000 1907.5112 10370.1092 6935.2738 84.5686 -81137.9882 420.9792 0.0000 0.0000 24421.5591 -36997.9871 310.3524 -61419.5461 -36821.0213 309.2004 -263.3759 -251.4771 351167.3507 11.7769 12.1139 PRESSURE: 48384500 -369.673 -196.015 -372.209 -196.015 33.9482 235.873 -372.209 235.873 -33.6426 GPRESSURE: 48384500 -241.985 -250.844 -336.852 -56.9586 -12.542 391.947 -198.412 162.913 -25.5888 PRESSAVG: 48384500 39.9881 34.8714 -7.05775 34.8714 -46.26 -14.9792 -7.05775 -14.9792 -8.24763 GPRESSAVG: 48384500 42.9848 33.7642 -6.98236 34.9541 -45.9879 -14.2728 -8.01649 -14.4104 -8.34277 TIMING: 48384500 CPU: 93997.8, 0.00967412/step Wall: 93997.8, 0.00967412/step, 4.34126 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48384500 1955.7658 10363.5118 6880.9571 88.1119 -81156.8506 577.0944 0.0000 0.0000 24278.5954 -37012.8141 308.5356 -61291.4096 -36833.6464 309.0279 -123.1224 -93.3719 349231.5885 -4.8398 -3.7819 LDB: ============= START OF LOAD BALANCING ============== 94003.9 LDB: ============== END OF LOAD BALANCING =============== 94003.9 LDB: =============== DONE WITH MIGRATION ================ 94003.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94004.3 LDB: Largest compute 2503 load 0.043328 is 13.1% of average load 0.330305 LDB: Average compute 0.012448 is 3.8% of average load 0.330305 LDB: TIME 94004.3 LOAD: AVG 0.330305 MAX 0.356068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94004.3 LOAD: AVG 0.330305 MAX 0.356068 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94004.3 LOAD: AVG 0.330305 MAX 0.349958 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94004.3 LDB: =============== DONE WITH MIGRATION ================ 94004.3 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 565.763 -11.5575 19.1154 -11.5575 188.505 -99.8389 19.1154 -99.8389 50.0348 GPRESSURE: 48385000 395.955 108.935 -61.1175 11.2064 392.211 74.7222 75.7921 228.919 118.7 PRESSAVG: 48385000 70.7431 -20.965 -34.8043 -20.965 -20.063 -22.035 -34.8043 -22.035 -1.6401 GPRESSAVG: 48385000 70.6658 -20.5167 -34.7232 -21.8812 -21.3655 -24.1442 -35.2804 -22.036 -1.50479 TIMING: 48385000 CPU: 94002.7, 0.00977132/step Wall: 94002.7, 0.00977132/step, 4.38352 hours remaining, 3952.265625 MB of memory 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 1952.0573 10351.6845 6894.3696 76.6809 -81210.0328 609.3628 0.0000 0.0000 24526.0291 -36799.8484 311.6800 -61325.8775 -36620.4751 310.7545 268.1012 302.2887 350675.8811 16.3467 15.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48385000 PRESSURE: 48385500 -215.885 -148.532 -191.799 -148.532 58.544 140.585 -191.799 140.585 -142.048 GPRESSURE: 48385500 -159.984 -134.609 -202.921 -206.89 -21.4879 90.8753 -160.133 58.4235 -121.78 PRESSAVG: 48385500 -6.93748 -13.5839 42.1739 -13.5839 50.2094 -6.97666 42.1739 -6.97666 15.3854 GPRESSAVG: 48385500 -8.508 -15.0034 41.4582 -14.6674 48.6681 -7.87224 42.9231 -6.27445 17.1958 TIMING: 48385500 CPU: 94007.6, 0.00969515/step Wall: 94007.6, 0.00969515/step, 4.34801 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48385500 1861.0046 10423.2566 6962.3364 90.6869 -81539.5254 534.0788 0.0000 0.0000 24467.8887 -37200.2733 310.9411 -61668.1620 -37009.2323 309.4696 -99.7963 -101.0840 349592.5512 19.5524 19.1186 PRESSURE: 48386000 -196.858 695.746 -309.54 695.746 -30.0413 -122.19 -309.54 -122.19 -63.7111 GPRESSURE: 48386000 -41.4887 603.651 -283.717 607.619 -142.799 -123.186 -392.083 -57.5325 5.78521 PRESSAVG: 48386000 77.1562 -15.9107 23.7437 -15.9107 -61.7881 -37.4549 23.7437 -37.4549 18.4565 GPRESSAVG: 48386000 77.2867 -17.1969 23.619 -14.532 -60.2072 -39.8959 24.1252 -37.3274 17.5585 TIMING: 48386000 CPU: 94012.4, 0.0096668/step Wall: 94012.4, 0.0096668/step, 4.33395 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48386000 1947.9418 10332.2190 6930.6734 84.1293 -81296.9843 558.5204 0.0000 0.0000 24038.9872 -37404.5131 305.4906 -61443.5004 -37224.9374 309.0770 -96.8700 -59.5009 350389.1678 11.2749 11.5460 PRESSURE: 48386500 -35.1106 -311.159 -116.519 -311.159 -176.518 262.343 -116.519 262.343 -232.377 GPRESSURE: 48386500 69.4554 -256.565 -90.7232 -391.835 -158.38 279.187 -148.007 264.07 -248.696 PRESSAVG: 48386500 29.115 -34.5689 -22.9459 -34.5689 -57.7121 11.3059 -22.9459 11.3059 -29.5392 GPRESSAVG: 48386500 28.8755 -35.2124 -21.4376 -35.9998 -57.4514 9.45672 -22.3571 10.7626 -32.0338 TIMING: 48386500 CPU: 94017.3, 0.00972451/step Wall: 94017.3, 0.00972451/step, 4.35847 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48386500 1928.3801 10453.3553 6908.9232 102.2665 -81411.0083 613.8621 0.0000 0.0000 24433.9940 -36970.2271 310.5104 -61404.2211 -36791.4318 309.1672 -148.0019 -112.5400 352002.3036 -19.3788 -20.2032 LDB: ============= START OF LOAD BALANCING ============== 94019.4 LDB: ============== END OF LOAD BALANCING =============== 94019.4 LDB: =============== DONE WITH MIGRATION ================ 94019.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94019.8 LDB: Largest compute 100 load 0.047646 is 14.4% of average load 0.330409 LDB: Average compute 0.012408 is 3.8% of average load 0.330409 LDB: TIME 94019.8 LOAD: AVG 0.330409 MAX 0.356037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94019.8 LOAD: AVG 0.330409 MAX 0.356037 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94019.8 LOAD: AVG 0.330409 MAX 0.349298 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94019.8 LDB: =============== DONE WITH MIGRATION ================ 94019.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48387000 659.529 181.645 -459.284 181.645 -353.181 238.709 -459.284 238.709 -17.3103 GPRESSURE: 48387000 594.558 88.7547 -322.49 38.7249 -190.975 206.534 -417.818 398.724 -32.4463 PRESSAVG: 48387000 18.228 -20.1357 -28.4559 -20.1357 32.9108 9.19485 -28.4559 9.19485 8.97481 GPRESSAVG: 48387000 17.4158 -19.5945 -28.7166 -20.6618 33.0864 10.5689 -27.8655 9.36274 8.00229 TIMING: 48387000 CPU: 94022.1, 0.00964972/step Wall: 94022.1, 0.00964972/step, 4.32361 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48387000 1938.9230 10335.8422 6955.8559 98.7574 -81437.8960 572.3486 0.0000 0.0000 24504.5129 -37031.6560 311.4065 -61536.1689 -36849.5451 311.1308 96.3459 123.7122 350552.0717 20.0379 19.5015 PRESSURE: 48387500 499.002 432.16 99.6994 432.16 225.988 12.1813 99.6994 12.1813 -171.108 GPRESSURE: 48387500 558.031 488.562 61.8395 338.279 228.212 -4.68537 72.1833 11.8446 -150.832 PRESSAVG: 48387500 -35.7123 -17.3716 5.89069 -17.3716 25.7661 -9.81793 5.89069 -9.81793 -30.4114 GPRESSAVG: 48387500 -38.2535 -19.6413 2.97974 -13.8785 25.3876 -12.4002 2.68298 -9.50903 -29.9465 TIMING: 48387500 CPU: 94026.9, 0.00970477/step Wall: 94026.9, 0.00970477/step, 4.34693 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48387500 1892.0818 10298.4179 6897.2798 88.8961 -81341.2372 723.6862 0.0000 0.0000 24283.5828 -37157.2927 308.5989 -61440.8755 -36980.9446 310.1622 184.6271 211.8038 350371.8552 -13.4525 -14.2708 PRESSURE: 48388000 -193.04 -137.627 131.021 -137.627 495.255 -101.762 131.021 -101.762 -396.901 GPRESSURE: 48388000 -22.3825 -97.3388 59.7879 -175.227 390.458 -297.311 87.7645 -76.6339 -428.926 PRESSAVG: 48388000 13.5047 -18.4851 29.3899 -18.4851 -30.244 35.492 29.3899 35.492 6.45637 GPRESSAVG: 48388000 13.721 -18.5365 28.0539 -18.4332 -30.7206 35.8354 31.3934 36.4822 6.10419 TIMING: 48388000 CPU: 94031.8, 0.00969158/step Wall: 94031.8, 0.00969158/step, 4.33968 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48388000 1978.1586 10319.4563 6881.8570 86.6333 -81284.3919 598.6270 0.0000 0.0000 24262.9097 -37156.7499 308.3362 -61419.6596 -36984.5122 308.3276 -31.5620 -20.2834 349953.0019 -3.4277 -3.6318 LDB: ============= START OF LOAD BALANCING ============== 94034.9 LDB: ============== END OF LOAD BALANCING =============== 94034.9 LDB: =============== DONE WITH MIGRATION ================ 94034.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94035.3 LDB: Largest compute 2527 load 0.045046 is 13.6% of average load 0.331911 LDB: Average compute 0.012488 is 3.8% of average load 0.331911 LDB: TIME 94035.3 LOAD: AVG 0.331911 MAX 0.355927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94035.3 LOAD: AVG 0.331911 MAX 0.355927 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94035.3 LOAD: AVG 0.331911 MAX 0.35163 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94035.3 LDB: =============== DONE WITH MIGRATION ================ 94035.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48388500 -721.73 111.388 57.4075 111.388 -85.5404 -211.541 57.4075 -211.541 448.007 GPRESSURE: 48388500 -700.301 80.2228 -60.288 -106.585 -41.072 -250.182 -145.426 -51.4653 484.379 PRESSAVG: 48388500 -34.189 -17.4129 20.2187 -17.4129 67.7898 -10.3691 20.2187 -10.3691 1.26583 GPRESSAVG: 48388500 -34.8198 -15.2889 20.1191 -18.4799 68.986 -9.90168 19.2161 -11.0831 0.88839 TIMING: 48388500 CPU: 94036.7, 0.00974737/step Wall: 94036.7, 0.00974737/step, 4.3633 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48388500 1847.0758 10356.2516 6857.0814 89.3185 -81564.9112 766.4110 0.0000 0.0000 24316.3362 -37332.4367 309.0152 -61648.7729 -37158.4358 308.7964 -119.7543 -85.6647 350050.4486 11.6222 11.6849 PRESSURE: 48389000 -105.191 -51.6254 -104.147 -51.6254 202.759 74.1922 -104.147 74.1922 -288.282 GPRESSURE: 48389000 131.429 57.0064 -54.0336 14.4872 95.4856 83.5788 -227.788 100.978 -245.914 PRESSAVG: 48389000 -24.9372 5.92437 13.579 5.92437 5.77651 4.12213 13.579 4.12213 -10.2058 GPRESSAVG: 48389000 -26.4298 5.0048 14.2729 5.42427 4.46864 3.11472 12.5534 4.46951 -8.88398 TIMING: 48389000 CPU: 94041.5, 0.0097596/step Wall: 94041.5, 0.0097596/step, 4.36742 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48389000 1929.5979 10333.1663 6904.2208 80.4268 -81458.1695 675.1683 0.0000 0.0000 24368.9372 -37166.6522 309.6836 -61535.5894 -36982.6487 309.5549 -63.5713 -6.3332 350999.7592 -9.7889 -10.2817 PRESSURE: 48389500 -220.895 -397.638 -162.117 -397.638 -184.287 42.705 -162.117 42.705 89.063 GPRESSURE: 48389500 -100.901 -204.732 -122.494 -407.213 -118.379 0.583239 -348.964 27.1434 17.2386 PRESSAVG: 48389500 67.3592 -1.16017 24.2312 -1.16017 -75.923 -42.125 24.2312 -42.125 -19.6636 GPRESSAVG: 48389500 66.2193 -3.22352 22.7821 -1.79342 -74.3509 -40.7821 24.8407 -41.9647 -19.6167 TIMING: 48389500 CPU: 94046.4, 0.0097542/step Wall: 94046.4, 0.0097542/step, 4.36365 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48389500 1882.9547 10363.6254 6956.2633 95.9014 -81354.4797 727.9487 0.0000 0.0000 24269.0032 -37058.7829 308.4137 -61327.7862 -36889.9203 309.0409 -105.3732 -67.3470 350904.4098 -9.4091 -9.2494 LDB: ============= START OF LOAD BALANCING ============== 94050.6 LDB: ============== END OF LOAD BALANCING =============== 94050.6 LDB: =============== DONE WITH MIGRATION ================ 94050.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94051 LDB: Largest compute 2527 load 0.050825 is 15.4% of average load 0.330374 LDB: Average compute 0.012438 is 3.8% of average load 0.330374 LDB: TIME 94051 LOAD: AVG 0.330374 MAX 0.367975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94051 LOAD: AVG 0.330374 MAX 0.367975 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94051 LOAD: AVG 0.330374 MAX 0.349736 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94051 LDB: =============== DONE WITH MIGRATION ================ 94051 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 293.269 -120.728 -229.284 -120.728 396.481 -270.945 -229.284 -270.945 420.389 GPRESSURE: 48390000 333.28 -212.2 -327.42 -197.032 366.699 -262.225 -221.7 -188.503 402.15 PRESSAVG: 48390000 27.799 -55.399 -7.9419 -55.399 4.39521 12.5578 -7.9419 12.5578 -15.2591 GPRESSAVG: 48390000 27.9763 -55.5108 -6.97405 -55.8595 4.83985 11.5306 -8.06768 13.5242 -15.0466 TIMING: 48390000 CPU: 94051.3, 0.0097852/step Wall: 94051.3, 0.0097852/step, 4.37616 hours remaining, 3952.265625 MB of memory 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 1880.9566 10284.7986 6920.1805 83.9399 -81459.7402 645.8245 0.0000 0.0000 24454.2132 -37189.8269 310.7673 -61644.0402 -37015.1959 309.7989 370.0463 367.3765 349711.8487 5.6450 5.9232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48390000 PRESSURE: 48390500 66.0949 45.6613 -168.91 45.6613 147.083 209.879 -168.91 209.879 191.383 GPRESSURE: 48390500 249.758 4.24882 -51.7444 -176.934 156.687 129.171 -157.29 72.6456 53.8767 PRESSAVG: 48390500 10.7557 8.3657 -26.6426 8.3657 -0.99241 -8.84958 -26.6426 -8.84958 7.84321 GPRESSAVG: 48390500 11.0393 9.14909 -26.122 8.50742 -0.863036 -6.81273 -29.4619 -8.01334 6.73513 TIMING: 48390500 CPU: 94056.2, 0.00976064/step Wall: 94056.2, 0.00976064/step, 4.36382 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48390500 1906.3280 10454.2984 6929.1620 90.8129 -81386.5981 492.5328 0.0000 0.0000 24348.4199 -37165.0441 309.4229 -61513.4640 -36990.3838 309.9086 134.8536 153.4406 349046.1062 5.8688 5.6371 PRESSURE: 48391000 -51.7189 -253.535 -167.786 -253.535 4.64987 595.313 -167.786 595.313 -176.897 GPRESSURE: 48391000 -100.391 -192.658 -271.188 -171.01 26.8425 537.87 -293.08 563.052 -56.0077 PRESSAVG: 48391000 -19.8598 22.3369 -57.0752 22.3369 47.7588 -64.5935 -57.0752 -64.5935 21.2798 GPRESSAVG: 48391000 -19.8356 25.0408 -56.682 22.7031 46.9441 -64.4293 -55.2498 -65.3261 21.8635 TIMING: 48391000 CPU: 94061, 0.00970547/step Wall: 94061, 0.00970547/step, 4.33781 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48391000 1908.9351 10472.1479 6861.9500 85.9039 -81411.9755 487.1532 0.0000 0.0000 24466.3491 -37129.5363 310.9215 -61595.8854 -36955.5527 310.1114 -74.6553 -43.1855 348384.3426 16.3929 16.3240 LDB: ============= START OF LOAD BALANCING ============== 94066.1 LDB: ============== END OF LOAD BALANCING =============== 94066.1 LDB: =============== DONE WITH MIGRATION ================ 94066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94066.5 LDB: Largest compute 2504 load 0.043431 is 13.2% of average load 0.329446 LDB: Average compute 0.012434 is 3.8% of average load 0.329446 LDB: TIME 94066.5 LOAD: AVG 0.329446 MAX 0.355469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94066.5 LOAD: AVG 0.329446 MAX 0.355469 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94066.5 LOAD: AVG 0.329446 MAX 0.348898 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94066.5 LDB: =============== DONE WITH MIGRATION ================ 94066.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48391500 553.107 26.3445 -35.2339 26.3445 4.00345 186.566 -35.2339 186.566 -118.307 GPRESSURE: 48391500 545.895 20.0822 140.37 -62.6317 39.064 67.6021 28.4695 -41.8255 -43.9596 PRESSAVG: 48391500 -43.0503 -9.63259 -25.7168 -9.63259 20.5638 5.43673 -25.7168 5.43673 20.3599 GPRESSAVG: 48391500 -41.6743 -10.1476 -27.1247 -9.30241 21.7427 4.47448 -26.3876 7.16945 19.7158 TIMING: 48391500 CPU: 94065.9, 0.00970924/step Wall: 94065.9, 0.00970924/step, 4.33814 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48391500 1952.8994 10453.0786 6925.3966 88.9193 -81308.9811 540.6139 0.0000 0.0000 24294.0259 -37054.0474 308.7316 -61348.0733 -36870.2451 309.8741 146.2678 180.3330 350279.3190 -0.7089 -0.0719 PRESSURE: 48392000 49.1862 -102.906 -14.5379 -102.906 -115.741 -74.9149 -14.5379 -74.9149 80.0205 GPRESSURE: 48392000 2.34048 -184.657 -32.9548 -127.56 69.3681 -303.183 5.54007 134.581 -14.0777 PRESSAVG: 48392000 51.078 -27.4771 -90.6318 -27.4771 -30.4348 12.0154 -90.6318 12.0154 37.8549 GPRESSAVG: 48392000 51.209 -27.9899 -90.6319 -24.4422 -29.606 12.881 -90.162 12.5145 35.9056 TIMING: 48392000 CPU: 94070.8, 0.00972499/step Wall: 94070.8, 0.00972499/step, 4.34383 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48392000 1899.5588 10486.0968 6873.7779 75.1966 -81085.6947 425.1037 0.0000 0.0000 24343.4017 -36982.5592 309.3591 -61325.9610 -36792.6596 310.2144 4.4887 19.2103 350781.0431 19.4994 19.1695 PRESSURE: 48392500 -444.06 -366.133 -106.635 -366.133 155.321 318.398 -106.635 318.398 109.156 GPRESSURE: 48392500 -285.56 -331.787 57.0063 -323.194 5.75493 360.97 13.1212 316.508 197.939 PRESSAVG: 48392500 -47.0735 10.7892 -28.916 10.7892 34.9086 84.7889 -28.916 84.7889 -29.5217 GPRESSAVG: 48392500 -45.3366 12.7231 -27.1969 9.85266 34.8547 83.8735 -25.3357 84.7827 -28.42 TIMING: 48392500 CPU: 94075.6, 0.00974572/step Wall: 94075.6, 0.00974572/step, 4.35173 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48392500 1910.8901 10446.7694 6891.8433 82.6905 -81246.1291 420.7382 0.0000 0.0000 24420.6489 -37072.5485 310.3408 -61493.1975 -36893.4647 309.4294 -59.8606 -27.2887 350116.1059 -13.8955 -12.9673 LDB: ============= START OF LOAD BALANCING ============== 94081.7 LDB: ============== END OF LOAD BALANCING =============== 94081.7 LDB: =============== DONE WITH MIGRATION ================ 94081.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94082.1 LDB: Largest compute 2528 load 0.046095 is 14.0% of average load 0.329353 LDB: Average compute 0.012441 is 3.8% of average load 0.329353 LDB: TIME 94082.1 LOAD: AVG 0.329353 MAX 0.354776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94082.1 LOAD: AVG 0.329353 MAX 0.354776 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94082.1 LOAD: AVG 0.329353 MAX 0.348666 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94082.1 LDB: =============== DONE WITH MIGRATION ================ 94082.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48393000 -168.015 352.843 63.5888 352.843 -159.295 -56.2593 63.5888 -56.2593 53.7086 GPRESSURE: 48393000 -92.2773 494.959 -32.9441 420.927 -139.152 8.96552 244.867 -55.5661 97.8019 PRESSAVG: 48393000 24.6599 -30.1709 -63.9281 -30.1709 -22.8449 45.0169 -63.9281 45.0169 49.5367 GPRESSAVG: 48393000 24.8097 -32.1798 -65.5296 -30.2146 -24.1618 43.8842 -67.6449 45.5416 48.8054 TIMING: 48393000 CPU: 94080.5, 0.00982231/step Wall: 94080.5, 0.00982232/step, 4.38457 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48393000 1928.8443 10344.8511 6890.6914 89.1512 -81249.7537 586.4274 0.0000 0.0000 24217.5128 -37192.2755 307.7593 -61409.7883 -37013.5397 309.5060 -91.2003 -44.5424 350442.7423 17.1172 16.4844 PRESSURE: 48393500 376.197 129.793 -342.946 129.793 114.01 284.984 -342.946 284.984 -147.71 GPRESSURE: 48393500 479.585 110.314 -417.943 78.84 28.2321 200.404 -258.998 163.112 -48.2555 PRESSAVG: 48393500 31.3026 24.7615 -94.4857 24.7615 -31.0931 61.2106 -94.4857 61.2106 6.51799 GPRESSAVG: 48393500 32.2152 24.2938 -94.8307 22.1763 -30.5304 61.3571 -93.6303 61.4844 6.57489 TIMING: 48393500 CPU: 94085.4, 0.00971955/step Wall: 94085.4, 0.00971955/step, 4.33735 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48393500 1840.5531 10507.2617 6968.3435 89.2980 -81722.2928 794.0530 0.0000 0.0000 24473.3010 -37049.4824 311.0099 -61522.7834 -36870.6267 309.8257 114.1654 153.1873 348440.0451 2.2425 2.7532 PRESSURE: 48394000 -177.56 -228.463 -55.4493 -228.463 329.035 234.384 -55.4493 234.384 -258.547 GPRESSURE: 48394000 -25.7053 -171.957 -85.1346 -280.837 221.834 283.287 63.5738 95.6312 -237.134 PRESSAVG: 48394000 16.4363 -12.8418 -37.8538 -12.8418 20.8193 -14.352 -37.8538 -14.352 -4.42924 GPRESSAVG: 48394000 16.2521 -13.7606 -37.9363 -11.1353 17.6762 -14.785 -38.8888 -11.69 -3.07052 TIMING: 48394000 CPU: 94090.3, 0.00978307/step Wall: 94090.3, 0.00978307/step, 4.36434 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48394000 1894.4455 10449.8979 6910.4226 76.4707 -81595.4582 630.3440 0.0000 0.0000 24407.4095 -37226.4680 310.1725 -61633.8775 -37046.2621 310.8014 -35.6907 -13.6684 348972.3982 10.9421 10.2859 PRESSURE: 48394500 -85.1619 -316.023 -135.483 -316.023 36.4713 201.186 -135.483 201.186 -453.382 GPRESSURE: 48394500 -26.3136 -165.303 -207.512 -255.592 9.52616 -89.1883 -180.799 183.418 -331.954 PRESSAVG: 48394500 30.8216 47.2402 17.6926 47.2402 -51.8095 -39.7112 17.6926 -39.7112 -3.8521 GPRESSAVG: 48394500 30.5243 47.256 19.4699 44.9296 -50.9187 -41.23 16.2398 -41.668 -2.60483 TIMING: 48394500 CPU: 94095.2, 0.00979258/step Wall: 94095.2, 0.00979258/step, 4.36722 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48394500 1882.8407 10369.2290 6865.9549 92.3532 -81527.9029 556.2009 0.0000 0.0000 24495.5009 -37265.8232 311.2920 -61761.3242 -37085.4823 309.4774 -167.3576 -116.2473 348935.4056 -8.2800 -7.6664 LDB: ============= START OF LOAD BALANCING ============== 94097.4 LDB: ============== END OF LOAD BALANCING =============== 94097.4 LDB: =============== DONE WITH MIGRATION ================ 94097.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94097.8 LDB: Largest compute 2528 load 0.043791 is 13.3% of average load 0.330417 LDB: Average compute 0.012481 is 3.8% of average load 0.330417 LDB: TIME 94097.8 LOAD: AVG 0.330417 MAX 0.353977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94097.8 LOAD: AVG 0.330417 MAX 0.353977 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94097.8 LOAD: AVG 0.330417 MAX 0.349431 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94097.8 LDB: =============== DONE WITH MIGRATION ================ 94097.8 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 387.066 -442.576 -79.382 -442.576 125.76 -155.742 -79.382 -155.742 19.6404 GPRESSURE: 48395000 204.834 -488.14 -182.947 -447.531 348.622 -1.67557 -102.511 -482.555 88.223 PRESSAVG: 48395000 12.9875 -30.8033 -1.71226 -30.8033 -4.79738 59.1583 -1.71226 59.1583 -5.4865 GPRESSAVG: 48395000 10.8243 -31.6098 -2.48189 -29.55 -3.89782 61.9605 -1.29599 60.6696 -5.92005 TIMING: 48395000 CPU: 94100.1, 0.00982539/step Wall: 94100.1, 0.00982539/step, 4.38049 hours remaining, 3952.265625 MB of memory 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 1850.5835 10460.1471 6824.1821 89.6318 -81579.0999 700.9391 0.0000 0.0000 24416.8061 -37236.8102 310.2919 -61653.6163 -37060.2331 309.5153 177.4889 213.8930 349926.7073 0.9012 0.3355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48395000 PRESSURE: 48395500 -154.16 -84.6896 -277.659 -84.6896 33.3522 -57.1456 -277.659 -57.1456 907.322 GPRESSURE: 48395500 -122.502 -338.837 -339.867 82.8513 159.556 -116.82 -78.1929 -6.52025 880.305 PRESSAVG: 48395500 -43.2478 -68.9923 -26.4194 -68.9923 25.6 -38.3248 -26.4194 -38.3248 -17.7682 GPRESSAVG: 48395500 -43.8816 -69.7209 -26.434 -67.9884 25.3447 -39.5893 -23.626 -37.3096 -17.4671 TIMING: 48395500 CPU: 94105, 0.00977046/step Wall: 94105, 0.00977046/step, 4.35464 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48395500 1901.3600 10402.9634 6924.4605 90.8820 -81789.0780 887.6920 0.0000 0.0000 24352.4914 -37229.2287 309.4746 -61581.7201 -37051.8487 308.8822 262.1713 305.7865 350706.4359 -11.8053 -12.0013 PRESSURE: 48396000 192.498 10.9221 -60.2565 10.9221 20.4492 56.0315 -60.2565 56.0315 -496.103 GPRESSURE: 48396000 231.162 -98.3457 94.5031 177.769 -86.8977 -91.3303 -254.065 206.651 -308.556 PRESSAVG: 48396000 -3.11631 -15.6147 74.388 -15.6147 -55.0057 -11.6345 74.388 -11.6345 28.3382 GPRESSAVG: 48396000 -2.25165 -14.3283 72.6631 -13.6397 -53.999 -11.8047 75.9202 -11.8728 27.3121 TIMING: 48396000 CPU: 94109.9, 0.00979784/step Wall: 94109.9, 0.00979784/step, 4.36548 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48396000 1900.5964 10413.3775 6920.7291 78.5741 -81398.9096 600.2087 0.0000 0.0000 24343.2443 -37142.1795 309.3571 -61485.4238 -36964.8372 309.4270 -94.3853 -54.7639 349572.7517 -9.9279 -9.6462 LDB: ============= START OF LOAD BALANCING ============== 94113.1 LDB: ============== END OF LOAD BALANCING =============== 94113.1 LDB: =============== DONE WITH MIGRATION ================ 94113.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94113.4 LDB: Largest compute 2528 load 0.044585 is 13.5% of average load 0.330739 LDB: Average compute 0.012490 is 3.8% of average load 0.330739 LDB: TIME 94113.4 LOAD: AVG 0.330739 MAX 0.363499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94113.4 LOAD: AVG 0.330739 MAX 0.363499 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94113.4 LOAD: AVG 0.330739 MAX 0.350215 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94113.5 LDB: =============== DONE WITH MIGRATION ================ 94113.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48396500 -348.304 146.997 -203.209 146.997 315.433 33.0227 -203.209 33.0227 -495.891 GPRESSURE: 48396500 -264.132 261.014 -231.88 281.686 356.936 72.55 -261.542 -1.95279 -581.486 PRESSAVG: 48396500 -17.0624 67.769 -33.0749 67.769 26.2316 26.5932 -33.0749 26.5932 12.2971 GPRESSAVG: 48396500 -15.5318 68.1217 -32.9041 65.2542 26.0659 25.0958 -32.5761 26.4967 13.2995 TIMING: 48396500 CPU: 94114.8, 0.00983356/step Wall: 94114.8, 0.00983356/step, 4.38003 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48396500 1938.5037 10397.5016 6872.2666 92.8390 -81889.4212 795.3230 0.0000 0.0000 24459.1493 -37333.8379 310.8301 -61792.9872 -37158.5137 309.1458 -176.2537 -162.8941 349190.8121 7.1554 7.9445 PRESSURE: 48397000 -372.678 154.135 -288.598 154.135 -665.127 -292.752 -288.598 -292.752 96.5955 GPRESSURE: 48397000 -329.958 186.089 -458.127 58.9801 -553.325 -219.309 -280.182 -128.005 55.6141 PRESSAVG: 48397000 -26.073 68.5484 -26.6839 68.5484 -33.9736 -14.1831 -26.6839 -14.1831 -2.66158 GPRESSAVG: 48397000 -26.4617 70.1895 -26.9049 68.603 -32.0207 -13.3019 -26.1772 -11.8807 -1.46329 TIMING: 48397000 CPU: 94119.6, 0.00969299/step Wall: 94119.6, 0.00969299/step, 4.31607 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48397000 1940.5209 10385.7576 6867.1271 91.4958 -81585.2794 660.6022 0.0000 0.0000 24422.4529 -37217.3229 310.3637 -61639.7758 -37032.6379 309.3307 -313.7365 -275.8897 349061.5947 -20.9027 -19.9819 PRESSURE: 48397500 249.767 -44.4268 143.009 -44.4268 -495.142 -257.215 143.009 -257.215 186.186 GPRESSURE: 48397500 140.439 59.4536 57.0905 40.5839 -363.214 -408.173 80.1415 -195.346 222.774 PRESSAVG: 48397500 -50.6623 -32.596 -30.7545 -32.596 43.3788 8.94282 -30.7545 8.94282 15.1285 GPRESSAVG: 48397500 -51.8677 -32.8583 -30.6789 -31.6464 43.5333 7.45756 -29.425 8.17219 15.5372 TIMING: 48397500 CPU: 94124.5, 0.00980213/step Wall: 94124.5, 0.00980213/step, 4.36331 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48397500 1917.9665 10491.1763 6884.8617 91.5975 -81546.1958 633.8203 0.0000 0.0000 24255.0095 -37271.7639 308.2358 -61526.7734 -37094.1487 309.0684 -19.7297 -0.0004 349054.1906 2.6150 2.4009 LDB: ============= START OF LOAD BALANCING ============== 94128.7 LDB: ============== END OF LOAD BALANCING =============== 94128.7 LDB: =============== DONE WITH MIGRATION ================ 94128.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94129.1 LDB: Largest compute 2547 load 0.042825 is 12.9% of average load 0.330696 LDB: Average compute 0.012492 is 3.8% of average load 0.330696 LDB: TIME 94129.1 LOAD: AVG 0.330696 MAX 0.354026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94129.1 LOAD: AVG 0.330696 MAX 0.354026 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94129.1 LOAD: AVG 0.330696 MAX 0.350155 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94129.1 LDB: =============== DONE WITH MIGRATION ================ 94129.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48398000 -94.5915 52.3037 123.019 52.3037 -145.827 -343.77 123.019 -343.77 -317.742 GPRESSURE: 48398000 -22.9161 59.9053 127.688 177.233 -188.075 -194.103 90.078 -376.679 -230.918 PRESSAVG: 48398000 5.49212 38.4185 -24.1747 38.4185 -28.6634 -107.713 -24.1747 -107.713 0.606473 GPRESSAVG: 48398000 6.9277 36.6718 -24.4293 37.7135 -28.9368 -106.8 -23.1881 -108.06 0.76192 TIMING: 48398000 CPU: 94129.4, 0.00979633/step Wall: 94129.4, 0.00979633/step, 4.35936 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48398000 1897.2607 10298.4939 6916.4578 84.8193 -81558.1519 547.6237 0.0000 0.0000 24448.6486 -37364.8480 310.6966 -61813.4966 -37188.6100 309.4455 -186.0534 -147.3031 348586.3593 -7.5216 -7.0824 PRESSURE: 48398500 -466.374 183.938 153.419 183.938 -109.499 526.809 153.419 526.809 -297.983 GPRESSURE: 48398500 -415.377 319.618 205.798 137.797 -124.308 505.81 45.1429 320.49 -266.435 PRESSAVG: 48398500 78.6255 -6.26587 -57.2756 -6.26587 -32.1697 -29.9466 -57.2756 -29.9466 5.71375 GPRESSAVG: 48398500 77.8341 -6.58165 -57.9402 -4.14043 -31.0426 -31.42 -53.9493 -30.5251 4.93837 TIMING: 48398500 CPU: 94134.3, 0.00970768/step Wall: 94134.3, 0.00970768/step, 4.31857 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48398500 1948.7322 10366.4496 6921.2679 97.1273 -81298.8517 433.9445 0.0000 0.0000 24203.6955 -37327.6348 307.5837 -61531.3303 -37157.8562 308.4924 -291.2854 -268.7071 347646.7221 17.3898 17.2433 PRESSURE: 48399000 716.859 33.6374 243.191 33.6374 160.349 122.826 243.191 122.826 -252.619 GPRESSURE: 48399000 737.629 30.7165 222.3 42.6487 60.6427 16.6699 304.258 109.386 -72.0988 PRESSAVG: 48399000 31.1858 26.8047 31.4393 26.8047 -32.6212 -54.0901 31.4393 -54.0901 28.0971 GPRESSAVG: 48399000 29.8085 26.0351 32.0292 26.2244 -33.5869 -53.7438 29.7495 -54.583 26.0896 TIMING: 48399000 CPU: 94139.1, 0.009692/step Wall: 94139.1, 0.009692/step, 4.31025 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48399000 1908.6743 10559.2770 6944.9926 93.1364 -81888.6658 922.0594 0.0000 0.0000 24213.9874 -37246.5387 307.7145 -61460.5260 -37085.6437 308.8859 208.1959 242.0578 348633.3139 8.8872 7.4371 LDB: ============= START OF LOAD BALANCING ============== 94144.2 LDB: ============== END OF LOAD BALANCING =============== 94144.2 LDB: =============== DONE WITH MIGRATION ================ 94144.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94144.6 LDB: Largest compute 2600 load 0.042914 is 13.0% of average load 0.330148 LDB: Average compute 0.012443 is 3.8% of average load 0.330148 LDB: TIME 94144.6 LOAD: AVG 0.330148 MAX 0.359341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94144.6 LOAD: AVG 0.330148 MAX 0.359341 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94144.6 LOAD: AVG 0.330148 MAX 0.348748 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94144.6 LDB: =============== DONE WITH MIGRATION ================ 94144.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48399500 -338.325 64.2765 17.9485 64.2765 -5.96615 58.6151 17.9485 58.6151 -514.053 GPRESSURE: 48399500 -460.323 29.2948 80.5916 112.184 -46.33 74.5565 -46.1311 -53.5052 -284.423 PRESSAVG: 48399500 -5.02742 0.748859 -57.6692 0.748859 29.1684 -8.05875 -57.6692 -8.05875 -0.17157 GPRESSAVG: 48399500 -3.82446 1.94724 -56.5755 0.912791 29.4857 -8.00374 -55.6176 -9.56523 -0.706245 TIMING: 48399500 CPU: 94144, 0.00973426/step Wall: 94144, 0.00973426/step, 4.32769 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48399500 1957.7954 10498.3910 6946.8331 100.1521 -81670.6161 792.7734 0.0000 0.0000 24356.8566 -37017.8145 309.5301 -61374.6711 -36836.2407 309.7433 -286.1147 -263.6920 350358.1997 7.9898 8.3183 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 53.5379 21.4609 183.034 21.4609 -216.511 -250.126 183.034 -250.126 153.216 GPRESSURE: 48400000 23.1937 145.298 141.266 -80.7586 -27.9765 -295.708 242.104 -140.185 -16.5174 PRESSAVG: 48400000 -64.089 -9.14096 -54.1703 -9.14096 63.1346 14.4684 -54.1703 14.4684 -17.7275 GPRESSAVG: 48400000 -65.4127 -9.80811 -52.6031 -10.6331 62.6565 15.9841 -53.7122 15.0038 -18.6225 TIMING: 48400000 CPU: 94148.9, 0.00974669/step Wall: 94148.9, 0.00974669/step, 4.33186 hours remaining, 3952.265625 MB of memory 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 1937.9152 10419.9636 6908.2983 100.7105 -81187.3134 497.9922 0.0000 0.0000 24433.7811 -36888.6524 310.5077 -61322.4335 -36717.0812 310.9498 -3.2522 -7.1001 350445.3189 -6.2273 -7.1262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48400000 PRESSURE: 48400500 400.282 140.181 99.5042 140.181 402.186 91.5356 99.5042 91.5356 135.37 GPRESSURE: 48400500 501.884 171.182 -41.3275 131.506 317.013 27.9871 89.1363 76.2902 203.247 PRESSAVG: 48400500 -23.134 -12.7426 -8.31343 -12.7426 62.8893 -2.85009 -8.31343 -2.85009 16.1478 GPRESSAVG: 48400500 -22.4642 -12.6631 -9.46256 -13.4247 62.0727 -5.68383 -7.58556 -2.31846 15.4135 TIMING: 48400500 CPU: 94153.7, 0.00967002/step Wall: 94153.7, 0.00967002/step, 4.29644 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48400500 1878.9163 10500.1909 6943.8911 98.6007 -81390.6305 633.4257 0.0000 0.0000 24451.0708 -36884.5349 310.7274 -61335.6057 -36711.4837 311.1838 312.6128 340.7145 348714.8886 18.6344 18.3407 LDB: ============= START OF LOAD BALANCING ============== 94159.8 LDB: ============== END OF LOAD BALANCING =============== 94159.8 LDB: =============== DONE WITH MIGRATION ================ 94159.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94160.2 LDB: Largest compute 77 load 0.042056 is 12.6% of average load 0.333744 LDB: Average compute 0.012538 is 3.8% of average load 0.333744 LDB: TIME 94160.2 LOAD: AVG 0.333744 MAX 0.36076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94160.2 LOAD: AVG 0.333744 MAX 0.36076 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94160.2 LOAD: AVG 0.333744 MAX 0.35348 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94160.2 LDB: =============== DONE WITH MIGRATION ================ 94160.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48401000 380.83 -59.2819 -239.343 -59.2819 197.512 -102.201 -239.343 -102.201 575.415 GPRESSURE: 48401000 450.81 -163.387 -192.312 -58.4529 72.6629 -92.4044 -163.264 -143.22 724.755 PRESSAVG: 48401000 41.4989 -40.4403 -7.04245 -40.4403 5.69713 -31.724 -7.04245 -31.724 20.9881 GPRESSAVG: 48401000 41.9995 -38.2765 -8.46014 -41.7896 4.92724 -29.893 -7.48818 -31.5857 21.0509 TIMING: 48401000 CPU: 94158.6, 0.00970345/step Wall: 94158.6, 0.00970345/step, 4.30995 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48401000 1900.2889 10363.4962 6871.9811 99.6860 -81021.1200 321.8193 0.0000 0.0000 24252.1783 -37211.6701 308.1998 -61463.8484 -37030.6414 310.3309 384.5857 416.0758 348047.3086 22.7280 22.6592 PRESSURE: 48401500 530.567 -387.776 -226.467 -387.776 361.477 -98.3305 -226.467 -98.3305 622.326 GPRESSURE: 48401500 650.773 -281.097 -301.529 -411.07 259.535 93.3752 -107.894 -141.942 659.142 PRESSAVG: 48401500 17.6392 -50.5075 -58.0157 -50.5075 45.6569 16.8085 -58.0157 16.8085 21.5146 GPRESSAVG: 48401500 14.9127 -49.5633 -58.0578 -51.3759 45.1741 16.5995 -59.2121 18.0616 21.2636 TIMING: 48401500 CPU: 94163.4, 0.00973859/step Wall: 94163.4, 0.00973859/step, 4.32421 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48401500 1864.5045 10379.4755 6919.8985 89.1635 -81436.7413 596.0217 0.0000 0.0000 24297.4939 -37290.1837 308.7757 -61587.6776 -37108.6386 310.1369 504.7900 523.1500 348817.3113 28.2703 27.1168 PRESSURE: 48402000 -259.062 -49.9304 362.801 -49.9304 -64.6339 386.507 362.801 386.507 -171.582 GPRESSURE: 48402000 -267.2 -27.0798 474.139 -36.8524 -116.75 246.07 379.976 477.505 18.9435 PRESSAVG: 48402000 23.63 -9.40517 -38.6008 -9.40517 29.7959 30.6661 -38.6008 30.6661 -17.9159 GPRESSAVG: 48402000 23.2157 -9.05351 -38.4025 -8.92415 29.5057 32.0959 -39.3128 30.4159 -18.4506 TIMING: 48402000 CPU: 94168.3, 0.00976191/step Wall: 94168.3, 0.00976191/step, 4.33321 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48402000 1951.2848 10385.2873 6926.9248 96.3026 -81424.4617 464.4080 0.0000 0.0000 24304.7161 -37295.5381 308.8675 -61600.2542 -37119.4225 309.4585 -165.0924 -121.6687 348132.3372 11.8367 11.4236 PRESSURE: 48402500 -285.29 246.951 -25.2087 246.951 -133.386 -331.309 -25.2087 -331.309 -141.033 GPRESSURE: 48402500 -273.354 190.885 1.73266 268.35 -44.0329 -279.371 -67.7876 -255.498 -121.535 PRESSAVG: 48402500 28.7305 -17.6823 16.4935 -17.6823 -16.205 0.781257 16.4935 0.781257 15.6023 GPRESSAVG: 48402500 28.9266 -17.2543 17.7209 -18.5052 -14.3614 0.0986664 16.7943 -0.0408422 15.2295 TIMING: 48402500 CPU: 94173.2, 0.00976379/step Wall: 94173.2, 0.00976379/step, 4.33268 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48402500 1897.1644 10530.3690 6925.6549 94.6415 -81612.0856 685.8796 0.0000 0.0000 24277.0418 -37201.3345 308.5158 -61478.3763 -37019.3377 310.2999 -186.5694 -146.3070 349042.8733 9.3760 9.9316 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 2601 load 0.044242 is 13.4% of average load 0.330824 LDB: Average compute 0.012500 is 3.8% of average load 0.330824 LDB: TIME 94175.8 LOAD: AVG 0.330824 MAX 0.356314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94175.8 LOAD: AVG 0.330824 MAX 0.356314 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94175.8 LOAD: AVG 0.330824 MAX 0.349439 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94175.8 LDB: =============== DONE WITH MIGRATION ================ 94175.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48403000 183.895 -82.1769 -12.6014 -82.1769 -628.995 -151.247 -12.6014 -151.247 -302.679 GPRESSURE: 48403000 231.645 167.871 -19.1619 -88.0333 -693.622 -146.842 -16.8923 -212.639 -228.846 PRESSAVG: 48403000 -25.1305 0.936024 -103.822 0.936024 28.5349 -6.83174 -103.822 -6.83174 -16.3063 GPRESSAVG: 48403000 -25.1414 2.34638 -105.302 1.11555 28.1538 -6.52846 -100.885 -5.98086 -16.9365 TIMING: 48403000 CPU: 94178.1, 0.00978576/step Wall: 94178.1, 0.00978576/step, 4.34107 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48403000 1902.8942 10382.4675 6879.7981 83.7366 -81018.1056 336.3307 0.0000 0.0000 24477.2706 -36955.6080 311.0603 -61432.8786 -36784.3230 310.4279 -249.2596 -230.2743 350118.6531 -4.3006 -4.6414 PRESSURE: 48403500 -461.631 -0.731745 387.254 -0.731746 25.4166 264.353 387.254 264.353 -148.569 GPRESSURE: 48403500 -374.83 130.831 284.215 142.089 111.959 237.393 255.886 212.998 -268.991 PRESSAVG: 48403500 4.61539 -4.13194 -1.44401 -4.13194 -20.0557 -52.9888 -1.44401 -52.9888 -18.8862 GPRESSAVG: 48403500 4.8631 -2.84001 -0.0820293 -3.9356 -20.2868 -52.9309 -0.724977 -54.5359 -17.7957 TIMING: 48403500 CPU: 94183, 0.00974204/step Wall: 94183, 0.00974204/step, 4.32033 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48403500 1861.8720 10420.9665 6893.1721 91.1820 -81128.1549 474.3890 0.0000 0.0000 24608.3392 -36778.2340 312.7260 -61386.5732 -36596.1101 311.4039 -194.9278 -177.2872 348618.2182 -11.4422 -11.0731 PRESSURE: 48404000 -527.163 180.75 -311.399 180.75 388.556 -254.163 -311.399 -254.163 -368.433 GPRESSURE: 48404000 -388.878 29.0111 -302.356 10.0023 352.389 -309.398 -147.305 -268.7 -373.67 PRESSAVG: 48404000 -29.3317 43.7136 -17.2624 43.7136 -4.41693 -24.442 -17.2624 -24.442 25.1235 GPRESSAVG: 48404000 -29.529 40.5856 -16.6777 45.3553 -4.18658 -24.5842 -17.6157 -23.174 25.0048 TIMING: 48404000 CPU: 94187.8, 0.00964056/step Wall: 94187.8, 0.00964056/step, 4.27398 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48404000 1883.4078 10487.3327 6939.1517 87.4551 -81237.1902 358.6707 0.0000 0.0000 24596.7311 -36884.4411 312.5785 -61481.1722 -36699.7789 311.8458 -169.0132 -136.7197 349104.2792 -2.8750 -2.9036 LDB: ============= START OF LOAD BALANCING ============== 94190.9 LDB: ============== END OF LOAD BALANCING =============== 94190.9 LDB: =============== DONE WITH MIGRATION ================ 94190.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94191.3 LDB: Largest compute 2744 load 0.043136 is 13.1% of average load 0.330072 LDB: Average compute 0.012513 is 3.8% of average load 0.330072 LDB: TIME 94191.3 LOAD: AVG 0.330072 MAX 0.350101 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94191.3 LOAD: AVG 0.330072 MAX 0.350101 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94191.3 LOAD: AVG 0.330072 MAX 0.349318 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94191.3 LDB: =============== DONE WITH MIGRATION ================ 94191.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48404500 19.3717 -212.226 72.5765 -212.226 352.581 293.172 72.5765 293.172 -279.946 GPRESSURE: 48404500 47.5064 -147.678 -46.3131 -109.965 344.733 323.953 102.914 145.639 -225.057 PRESSAVG: 48404500 17.1639 16.8612 -14.8791 16.8612 38.9747 -18.5842 -14.8791 -18.5842 15.804 GPRESSAVG: 48404500 14.6794 17.0623 -16.191 17.5726 39.6276 -18.018 -13.7689 -16.3428 15.2006 TIMING: 48404500 CPU: 94192.7, 0.00976238/step Wall: 94192.7, 0.00976238/step, 4.32663 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48404500 1937.7590 10364.2290 6882.7051 80.9476 -81460.3102 820.6167 0.0000 0.0000 24439.7102 -36934.3426 310.5830 -61374.0528 -36752.1193 310.4559 30.6688 55.7275 348409.5377 23.9809 23.1692 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 -67.369 237.282 141.856 237.282 338.003 -280.943 141.856 -280.943 68.5063 GPRESSURE: 48405000 39.0355 89.827 -12.0904 411.677 249.836 -254.704 -53.6357 -130.414 165.535 PRESSAVG: 48405000 37.3944 58.9173 15.8439 58.9173 -9.43114 -2.48306 15.8439 -2.48306 24.1844 GPRESSAVG: 48405000 36.8177 59.7903 15.8605 59.4469 -10.7035 -0.124724 16.2612 -4.68293 24.7904 TIMING: 48405000 CPU: 94197.6, 0.0098195/step Wall: 94197.6, 0.0098195/step, 4.35058 hours remaining, 3952.265625 MB of memory 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 1931.1713 10434.8488 6893.4554 75.1830 -81050.3315 472.1575 0.0000 0.0000 24207.9820 -37035.5335 307.6382 -61243.5156 -36855.1692 310.5061 113.0467 151.4689 348913.4966 17.3826 16.9682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48405000 PRESSURE: 48405500 -472.021 -186.628 -78.9962 -186.628 280.851 412.129 -78.9962 412.129 -174.27 GPRESSURE: 48405500 -368.891 -263.427 -83.3706 -45.3669 234.026 332.417 -8.67625 378.867 -154.775 PRESSAVG: 48405500 -13.1625 0.358685 -43.1624 0.358685 7.65004 1.9959 -43.1624 1.9959 -27.9177 GPRESSAVG: 48405500 -13.0109 1.13567 -43.4974 -0.134374 7.46376 -0.965389 -42.5124 1.86604 -27.5524 TIMING: 48405500 CPU: 94202.5, 0.00974301/step Wall: 94202.5, 0.00974302/step, 4.31534 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48405500 1927.2486 10427.2101 6931.8770 87.1206 -81566.8301 673.9678 0.0000 0.0000 24563.3881 -36956.0177 312.1547 -61519.4059 -36785.2882 310.5705 -121.8135 -96.5468 349500.5829 -11.1434 -11.0332 LDB: ============= START OF LOAD BALANCING ============== 94206.6 LDB: ============== END OF LOAD BALANCING =============== 94206.6 LDB: =============== DONE WITH MIGRATION ================ 94206.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94207 LDB: Largest compute 2612 load 0.042941 is 12.9% of average load 0.332457 LDB: Average compute 0.012514 is 3.8% of average load 0.332457 LDB: TIME 94207 LOAD: AVG 0.332457 MAX 0.354847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94207 LOAD: AVG 0.332457 MAX 0.354847 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94207 LOAD: AVG 0.332457 MAX 0.351792 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94207 LDB: =============== DONE WITH MIGRATION ================ 94207 Info: useSync: 1 useProxySync: 0 PRESSURE: 48406000 -440.849 -353.15 123.636 -353.15 -264.983 -313.96 123.636 -313.96 -364.328 GPRESSURE: 48406000 -413.939 -310.954 243.044 -239.555 -189.063 -239.942 51.0613 -273.083 -469.744 PRESSAVG: 48406000 -57.1336 -87.4776 41.739 -87.4776 56.4741 7.24938 41.739 7.24938 -22.3891 GPRESSAVG: 48406000 -58.2405 -85.7008 43.3819 -88.2025 56.4654 8.74958 39.0178 7.73094 -23.3657 TIMING: 48406000 CPU: 94207.3, 0.00970209/step Wall: 94207.3, 0.00970209/step, 4.29587 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48406000 1954.9349 10458.1226 6987.9022 90.8739 -81357.6327 579.6463 0.0000 0.0000 24492.8307 -36793.3221 311.2581 -61286.1528 -36615.1817 311.3101 -356.7201 -357.5822 350091.3464 -7.6829 -8.3803 PRESSURE: 48406500 -466.843 292.107 -85.5364 292.107 -216.702 -108.558 -85.5364 -108.558 694.294 GPRESSURE: 48406500 -344.606 433.397 70.756 172.628 -305.883 -134.968 -123.542 -130.054 685.965 PRESSAVG: 48406500 -28.533 -73.9869 22.366 -73.9869 -3.9988 -19.9284 22.366 -19.9284 -4.9552 GPRESSAVG: 48406500 -27.6633 -73.882 20.8072 -75.1453 -3.69976 -19.1023 24.0048 -19.5347 -5.3405 TIMING: 48406500 CPU: 94212.2, 0.0097177/step Wall: 94212.2, 0.0097177/step, 4.30143 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48406500 1897.2635 10323.5920 6912.4690 86.3508 -81301.9540 645.2711 0.0000 0.0000 24591.4305 -36845.5771 312.5111 -61437.0076 -36666.0384 310.7121 3.5829 11.8252 350425.4944 -12.4957 -12.2345 PRESSURE: 48407000 -551.616 -122.629 -348.607 -122.629 8.26494 164.443 -348.607 164.443 -199.292 GPRESSURE: 48407000 -448.671 -221.977 -346.36 -229.917 100.106 216.966 -294.357 0.364934 -329.598 PRESSAVG: 48407000 -63.1855 -50.5625 -45.8322 -50.5625 23.0183 31.0662 -45.8322 31.0662 4.13633 GPRESSAVG: 48407000 -63.7749 -49.6823 -46.1621 -49.8334 22.6742 30.972 -46.0613 31.745 3.02013 TIMING: 48407000 CPU: 94217, 0.00971709/step Wall: 94217, 0.00971709/step, 4.29981 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48407000 1868.6982 10375.9869 6891.7639 69.8929 -81284.0476 514.0164 0.0000 0.0000 24522.8495 -37040.8398 311.6396 -61563.6892 -36870.4835 310.9349 -247.5476 -226.0543 350785.6982 -12.0103 -12.6935 LDB: ============= START OF LOAD BALANCING ============== 94222.1 LDB: ============== END OF LOAD BALANCING =============== 94222.1 LDB: =============== DONE WITH MIGRATION ================ 94222.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94222.5 LDB: Largest compute 95 load 0.043230 is 13.0% of average load 0.331877 LDB: Average compute 0.012499 is 3.8% of average load 0.331877 LDB: TIME 94222.5 LOAD: AVG 0.331877 MAX 0.356338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94222.5 LOAD: AVG 0.331877 MAX 0.356338 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94222.5 LOAD: AVG 0.331877 MAX 0.351471 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94222.5 LDB: =============== DONE WITH MIGRATION ================ 94222.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48407500 -519.822 246.093 407.325 246.093 129.504 -52.6688 407.325 -52.6688 70.3878 GPRESSURE: 48407500 -324.415 232.652 478.94 228.488 -87.0012 4.94476 449.415 -53.696 200.017 PRESSAVG: 48407500 38.5809 -44.0097 -1.33772 -44.0097 7.0624 5.08658 -1.33772 5.08658 30.1264 GPRESSAVG: 48407500 39.0798 -43.2498 -0.810063 -43.4295 9.42899 3.23042 -1.59198 5.19444 30.6145 TIMING: 48407500 CPU: 94221.9, 0.0097306/step Wall: 94221.9, 0.00973059/step, 4.30444 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48407500 1891.5372 10529.9970 6910.7436 85.7266 -81179.4781 246.6510 0.0000 0.0000 24413.3292 -37101.4934 310.2478 -61514.8227 -36921.9233 310.5025 -106.6434 -70.4665 349429.0875 25.2566 26.3744 PRESSURE: 48408000 57.4299 80.7953 -78.1118 80.7953 275.071 -27.4606 -78.1118 -27.4606 145.913 GPRESSURE: 48408000 159.246 32.5081 -198.282 96.4487 357.491 75.8799 -112.466 61.1418 119.114 PRESSAVG: 48408000 33.2726 -14.8221 119.228 -14.8221 -28.4984 95.9626 119.228 95.9626 -18.761 GPRESSAVG: 48408000 33.8383 -13.8071 117.946 -16.5597 -28.7366 94.9819 119.153 95.283 -18.7242 TIMING: 48408000 CPU: 94226.7, 0.0097288/step Wall: 94226.7, 0.0097288/step, 4.30229 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48408000 1967.5751 10358.8286 6888.9832 71.4561 -81463.1986 669.9227 0.0000 0.0000 24221.9651 -37284.4677 307.8159 -61506.4328 -37106.8490 309.3788 159.4712 211.9502 349700.3688 -4.6623 -4.5408 PRESSURE: 48408500 635.462 -99.5188 172.477 -99.5188 501.301 -61.3001 172.477 -61.3001 -29.5288 GPRESSURE: 48408500 710.715 -43.2555 213.299 -32.9425 563.421 -2.84742 75.2048 -83.922 -164.711 PRESSAVG: 48408500 36.474 -27.814 83.2224 -27.814 -10.842 42.1421 83.2224 42.1421 6.73427 GPRESSAVG: 48408500 35.9604 -29.2736 85.0214 -28.8446 -11.3559 43.6924 82.6515 40.7934 6.63749 TIMING: 48408500 CPU: 94231.6, 0.00969911/step Wall: 94231.6, 0.00969911/step, 4.28781 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48408500 1935.5305 10443.8434 6908.2963 83.4563 -81642.8313 837.3567 0.0000 0.0000 24192.8878 -37241.4602 307.4464 -61434.3480 -37063.8534 308.6084 369.0780 369.8084 349044.2491 10.7888 10.4140 LDB: ============= START OF LOAD BALANCING ============== 94237.7 LDB: ============== END OF LOAD BALANCING =============== 94237.7 LDB: =============== DONE WITH MIGRATION ================ 94237.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94238.1 LDB: Largest compute 130 load 0.043945 is 13.3% of average load 0.330523 LDB: Average compute 0.012468 is 3.8% of average load 0.330523 LDB: TIME 94238.1 LOAD: AVG 0.330523 MAX 0.359349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94238.1 LOAD: AVG 0.330523 MAX 0.359349 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94238.1 LOAD: AVG 0.330523 MAX 0.349125 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94238.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94238.1 PRESSURE: 48409000 756.872 97.7378 312.553 97.7378 522.577 -174.217 312.553 -174.217 514.044 GPRESSURE: 48409000 806.569 215.316 313.218 257.605 646.492 -77.0607 415.011 -244.005 460.668 PRESSAVG: 48409000 14.1078 32.9414 23.3739 32.9414 -15.2636 28.3017 23.3739 28.3018 -2.96047 GPRESSAVG: 48409000 16.5617 33.0237 21.5735 33.5259 -14.7963 29.4005 23.2848 27.9025 -2.38727 TIMING: 48409000 CPU: 94236.5, 0.00976023/step Wall: 94236.5, 0.00976023/step, 4.31348 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48409000 1936.0914 10432.3222 6880.4671 95.1618 -81494.7765 601.1940 0.0000 0.0000 24213.9575 -37335.5823 307.7141 -61549.5399 -37163.7564 309.0096 597.8308 637.9095 349313.2512 -1.3721 -0.2073 PRESSURE: 48409500 28.68 369.43 497.042 369.43 -106.29 253.135 497.042 253.135 -333.217 GPRESSURE: 48409500 16.5348 317.779 316.008 324.742 -113.348 125.865 487.631 321.297 -199.624 PRESSAVG: 48409500 -108.288 12.5389 59.083 12.5389 84.6849 34.9986 59.083 34.9986 5.69117 GPRESSAVG: 48409500 -109.393 13.8758 59.4842 10.0396 83.3725 32.346 59.7066 34.4685 6.04585 TIMING: 48409500 CPU: 94241.3, 0.00971952/step Wall: 94241.3, 0.00971952/step, 4.29414 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48409500 1894.4554 10437.8782 6894.8078 87.2742 -81596.7539 548.2495 0.0000 0.0000 24485.7972 -37248.2916 311.1687 -61734.0888 -37065.0892 308.6322 -136.9423 -98.8124 349573.8402 -5.9706 -6.6581 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 422.744 -136.057 83.7339 -136.057 479.103 217.413 83.7339 217.413 510.961 GPRESSURE: 48410000 580.225 -291.206 17.0935 28.418 538.099 165.278 125.547 73.8539 385.933 PRESSAVG: 48410000 -28.4372 38.6374 16.7121 38.6374 13.1051 14.5155 16.7121 14.5155 -27.9956 GPRESSAVG: 48410000 -27.8746 37.7523 17.0587 37.8041 11.459 14.742 17.9225 15.4014 -28.9428 TIMING: 48410000 CPU: 94246.2, 0.00978991/step Wall: 94246.2, 0.00978991/step, 4.32388 hours remaining, 3952.265625 MB of memory 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 1921.0895 10319.0084 6884.9919 85.9895 -81714.1916 929.5387 0.0000 0.0000 24321.8306 -37251.7430 309.0850 -61573.5736 -37072.4925 309.8366 470.9360 501.4192 348929.2583 -14.4426 -15.1195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48410000 PRESSURE: 48410500 653.435 -82.1545 290.248 -82.1545 -34.652 153.849 290.248 153.849 -196.564 GPRESSURE: 48410500 784.888 -92.4607 226.637 54.8193 -100.262 145.93 447.719 -30.9344 -252.625 PRESSAVG: 48410500 1.9746 30.822 28.853 30.822 -1.74117 -3.56988 28.853 -3.56988 11.2685 GPRESSAVG: 48410500 3.09883 32.2231 28.0554 30.9354 -1.77664 -2.24544 30.7609 -4.71486 9.66492 TIMING: 48410500 CPU: 94251.1, 0.0097284/step Wall: 94251.1, 0.0097284/step, 4.29536 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48410500 1914.8354 10450.8814 6867.4148 96.7912 -81489.2594 689.9584 0.0000 0.0000 24262.1913 -37207.1869 308.3271 -61469.3782 -37034.1256 309.9229 140.7397 144.0007 350117.2803 3.8340 3.6624 LDB: ============= START OF LOAD BALANCING ============== 94253.3 LDB: ============== END OF LOAD BALANCING =============== 94253.3 LDB: =============== DONE WITH MIGRATION ================ 94253.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94253.7 LDB: Largest compute 2612 load 0.045005 is 13.6% of average load 0.330738 LDB: Average compute 0.012455 is 3.8% of average load 0.330738 LDB: TIME 94253.7 LOAD: AVG 0.330738 MAX 0.353279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94253.7 LOAD: AVG 0.330738 MAX 0.353279 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94253.7 LOAD: AVG 0.330738 MAX 0.350289 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94253.7 LDB: =============== DONE WITH MIGRATION ================ 94253.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48411000 20.4553 -162.955 119.746 -162.955 232.829 -213.755 119.746 -213.755 524.554 GPRESSURE: 48411000 158.625 -184.622 104.309 -223.953 190.285 -168.675 234.464 -335.297 483.219 PRESSAVG: 48411000 28.8926 29.3646 -20.1157 29.3646 -16.7916 -0.655221 -20.1157 -0.655221 15.7612 GPRESSAVG: 48411000 29.6279 29.7619 -19.2077 28.0505 -17.856 -1.14725 -19.7473 1.43466 16.6788 TIMING: 48411000 CPU: 94255.9, 0.00968697/step Wall: 94255.9, 0.00968697/step, 4.27572 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48411000 1829.4811 10421.7295 6901.5043 88.3596 -81185.5501 433.7801 0.0000 0.0000 24432.6364 -37078.0591 310.4931 -61510.6955 -36897.3808 309.7461 259.2795 277.3765 349289.9960 9.2874 9.4836 PRESSURE: 48411500 565.854 16.621 25.7975 16.621 399.882 -48.8562 25.7975 -48.8562 -60.0015 GPRESSURE: 48411500 454.734 2.42852 120.611 -148.301 318.513 -30.1136 49.0868 -41.7312 89.4045 PRESSAVG: 48411500 71.7427 31.9141 4.1579 31.9141 -27.7074 24.947 4.1579 24.947 31.0627 GPRESSAVG: 48411500 71.8348 31.2844 6.31847 31.5998 -27.9172 23.4489 4.60738 24.3465 29.6691 TIMING: 48411500 CPU: 94260.8, 0.00966751/step Wall: 94260.8, 0.00966751/step, 4.26579 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48411500 1908.6767 10514.6737 6932.2296 85.8456 -81474.4825 645.2500 0.0000 0.0000 24285.0401 -37102.7668 308.6175 -61387.8069 -36936.4402 309.8410 301.9115 287.5507 349954.3852 25.0327 24.5289 PRESSURE: 48412000 -557.829 -133.558 111.934 -133.558 -901.637 27.2852 111.934 27.2852 -542.606 GPRESSURE: 48412000 -520.592 -110.067 167.591 -80.6867 -803.119 -23.4448 -15.9065 66.8403 -629.836 PRESSAVG: 48412000 -48.6387 7.47366 -91.7731 7.47366 57.4616 15.4149 -91.7731 15.4149 6.90614 GPRESSAVG: 48412000 -48.5469 8.20411 -92.2841 8.76508 55.2673 14.5587 -92.0019 19.4471 7.96019 TIMING: 48412000 CPU: 94265.6, 0.00968181/step Wall: 94265.6, 0.00968181/step, 4.27075 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48412000 1935.5496 10429.6417 6860.4592 90.0805 -80776.3593 41.3819 0.0000 0.0000 24327.6235 -37091.6229 309.1586 -61419.2464 -36905.3981 309.8743 -667.3575 -651.1823 350491.7807 5.2430 4.8935 LDB: ============= START OF LOAD BALANCING ============== 94268.8 LDB: ============== END OF LOAD BALANCING =============== 94268.8 LDB: =============== DONE WITH MIGRATION ================ 94268.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94269.2 LDB: Largest compute 2600 load 0.042462 is 12.8% of average load 0.330732 LDB: Average compute 0.012472 is 3.8% of average load 0.330732 LDB: TIME 94269.2 LOAD: AVG 0.330732 MAX 0.35849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94269.2 LOAD: AVG 0.330732 MAX 0.35849 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94269.2 LOAD: AVG 0.330732 MAX 0.347261 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94269.2 LDB: =============== DONE WITH MIGRATION ================ 94269.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48412500 32.8768 199.347 -98.4523 199.347 278.982 86.7881 -98.4523 86.7881 -126.286 GPRESSURE: 48412500 135.34 146.149 -102.117 274.784 186.991 -114.714 -125.407 109.824 -114.021 PRESSAVG: 48412500 16.1746 48.4956 66.4827 48.4956 -30.5786 -33.0375 66.4827 -33.0375 30.4832 GPRESSAVG: 48412500 15.1923 46.5195 64.8604 48.0615 -29.4204 -31.8076 67.2906 -34.8941 29.6782 TIMING: 48412500 CPU: 94270.5, 0.0097761/step Wall: 94270.5, 0.0097761/step, 4.31099 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48412500 1886.8941 10549.8571 6872.1219 92.9323 -81294.5193 536.4797 0.0000 0.0000 24415.5967 -36940.6373 310.2766 -61356.2340 -36767.1608 310.6789 61.8576 69.4367 349211.0985 5.3597 5.1500 PRESSURE: 48413000 -47.7953 -16.8558 291.857 -16.8558 -22.9582 -236.168 291.857 -236.168 -704.446 GPRESSURE: 48413000 23.7992 -5.95094 125.728 19.4262 35.8768 -418.892 221.802 -284.045 -781.665 PRESSAVG: 48413000 47.565 42.9274 36.1112 42.9274 -47.7345 -38.2695 36.1112 -38.2695 -3.26232 GPRESSAVG: 48413000 46.8532 44.7277 35.6732 40.3547 -48.8377 -39.8943 35.3844 -37.7514 -3.72204 TIMING: 48413000 CPU: 94275.3, 0.00964417/step Wall: 94275.3, 0.00964417/step, 4.25147 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48413000 1937.4739 10538.8345 6907.5820 83.0217 -81250.5106 618.9862 0.0000 0.0000 24502.8754 -36661.7370 311.3857 -61164.6123 -36478.2454 311.1867 -258.4000 -240.6632 351741.4826 -1.1439 -1.9022 PRESSURE: 48413500 114.402 -64.5855 133.072 -64.5855 6.92107 11.7548 133.072 11.7548 -22.4237 GPRESSURE: 48413500 247.818 6.75471 123.503 68.7542 7.08544 80.4208 37.1016 -61.8802 -72.6785 PRESSAVG: 48413500 1.68015 14.2798 -13.2947 14.2798 -39.2662 -31.9492 -13.2947 -31.9492 33.0336 GPRESSAVG: 48413500 1.98388 15.5441 -12.9324 13.1727 -39.1683 -33.8273 -12.0019 -34.3049 34.3579 TIMING: 48413500 CPU: 94280.2, 0.00966907/step Wall: 94280.2, 0.00966907/step, 4.26111 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48413500 1901.9927 10589.9886 6934.1074 96.3525 -81282.5093 585.4604 0.0000 0.0000 24528.4370 -36646.1709 311.7106 -61174.6078 -36477.2740 311.6848 32.9666 60.7416 350602.1311 -1.5175 -0.9422 LDB: ============= START OF LOAD BALANCING ============== 94284.3 LDB: ============== END OF LOAD BALANCING =============== 94284.3 LDB: =============== DONE WITH MIGRATION ================ 94284.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94284.7 LDB: Largest compute 2605 load 0.043378 is 13.2% of average load 0.329349 LDB: Average compute 0.012424 is 3.8% of average load 0.329349 LDB: TIME 94284.7 LOAD: AVG 0.329349 MAX 0.354376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94284.7 LOAD: AVG 0.329349 MAX 0.354376 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94284.7 LOAD: AVG 0.329349 MAX 0.348773 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94284.7 LDB: =============== DONE WITH MIGRATION ================ 94284.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48414000 292.182 -352.776 76.6172 -352.776 417.923 -66.8888 76.6172 -66.8888 281.084 GPRESSURE: 48414000 254.214 -493.81 183.63 -345.514 583.814 -147.965 109.058 -158.238 116.116 PRESSAVG: 48414000 68.217 -17.3781 7.73952 -17.3781 -0.707356 -4.93321 7.73952 -4.93321 -0.431079 GPRESSAVG: 48414000 67.0224 -16.254 4.53574 -16.0138 0.471589 -2.88259 6.60637 -5.46238 1.21373 TIMING: 48414000 CPU: 94285, 0.00973332/step Wall: 94285, 0.00973332/step, 4.28807 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48414000 1913.6232 10505.8698 6905.8890 87.7244 -81460.6282 713.9008 0.0000 0.0000 24532.3835 -36801.2375 311.7607 -61333.6211 -36617.6570 311.7435 330.3964 318.0479 350635.6287 22.3595 22.9026 PRESSURE: 48414500 -13.1048 -281.005 -236.576 -281.005 -199.315 215.509 -236.576 215.509 -62.0453 GPRESSURE: 48414500 28.2569 -38.8424 -200.948 -242.49 -150.153 199.087 -183.91 125.633 -46.4458 PRESSAVG: 48414500 3.29819 -24.0605 56.5881 -24.0605 -2.37689 33.6279 56.5881 33.6279 29.6275 GPRESSAVG: 48414500 1.52357 -22.2898 56.1476 -24.1757 -2.60215 33.7792 56.9004 33.5481 31.349 TIMING: 48414500 CPU: 94289.8, 0.00958506/step Wall: 94289.8, 0.00958506/step, 4.22142 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48414500 1872.4631 10461.3066 6923.5924 82.5782 -81260.3983 597.6704 0.0000 0.0000 24397.3679 -36925.4198 310.0449 -61322.7876 -36738.0210 311.2070 -91.4882 -56.1140 349766.0911 10.1829 10.0902 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 269.791 -361.396 535.611 -361.396 -564.202 -71.4276 535.611 -71.4276 -471.355 GPRESSURE: 48415000 233.307 -394.659 445.404 -181.963 -466.084 -164.881 660.687 -145.224 -518.106 PRESSAVG: 48415000 63.512 -80.0155 -3.6906 -80.0155 -31.1837 -31.0407 -3.6906 -31.0407 1.27763 GPRESSAVG: 48415000 62.4993 -79.3602 -3.42714 -78.0183 -31.5925 -32.1326 -3.10471 -32.8816 0.630137 TIMING: 48415000 CPU: 94294.7, 0.00972257/step Wall: 94294.7, 0.00972257/step, 4.28063 hours remaining, 3952.265625 MB of memory 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 1925.5570 10444.9769 6914.4375 84.8451 -81157.5673 626.2267 0.0000 0.0000 24424.7105 -36736.8137 310.3924 -61161.5242 -36562.3235 310.1135 -255.2554 -250.2943 351841.0202 11.2020 10.5123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48415000 LDB: ============= START OF LOAD BALANCING ============== 94299.8 LDB: ============== END OF LOAD BALANCING =============== 94299.8 LDB: =============== DONE WITH MIGRATION ================ 94299.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94300.2 LDB: Largest compute 132 load 0.043923 is 13.3% of average load 0.329185 LDB: Average compute 0.012428 is 3.8% of average load 0.329185 LDB: TIME 94300.2 LOAD: AVG 0.329185 MAX 0.352612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94300.2 LOAD: AVG 0.329185 MAX 0.352612 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94300.2 LOAD: AVG 0.329185 MAX 0.348774 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94300.2 LDB: =============== DONE WITH MIGRATION ================ 94300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48415500 391.389 105.976 -78.8158 105.976 -318.05 292.231 -78.8158 292.231 -300.129 GPRESSURE: 48415500 382.902 222.346 -132.596 178.898 -235.467 189.161 -127.498 282.137 -305.761 PRESSAVG: 48415500 47.015 -36.2429 -18.3861 -36.2429 -55.6995 13.0209 -18.3861 13.0209 5.81151 GPRESSAVG: 48415500 47.3325 -33.7783 -17.9436 -34.7155 -56.3642 13.697 -18.0985 12.5619 5.1661 TIMING: 48415500 CPU: 94299.6, 0.0097602/step Wall: 94299.6, 0.0097602/step, 4.29584 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48415500 1894.5241 10427.3771 6894.0972 85.1030 -81303.0204 660.8986 0.0000 0.0000 24514.2804 -36826.7401 311.5307 -61341.0205 -36642.7200 311.1185 -75.5963 -52.7755 349972.3973 -0.9576 -1.2885 PRESSURE: 48416000 -495.443 67.1499 237.082 67.1499 -1.19484 215.762 237.082 215.762 -198.574 GPRESSURE: 48416000 -405.527 211.625 375.45 130.69 29.9665 172.372 -49.8181 165.999 -254.845 PRESSAVG: 48416000 56.3902 -39.9907 -22.9817 -39.9907 -46.5789 -38.3945 -22.9817 -38.3945 9.41395 GPRESSAVG: 48416000 55.8919 -40.9179 -22.324 -43.4573 -44.9079 -37.7055 -21.8877 -36.3857 9.1387 TIMING: 48416000 CPU: 94304.4, 0.00967137/step Wall: 94304.4, 0.00967137/step, 4.2554 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48416000 1886.4131 10529.5454 6925.0277 91.4865 -80978.4576 482.0425 0.0000 0.0000 24150.0966 -36913.8457 306.9026 -61063.9424 -36743.0849 310.8577 -231.7374 -210.1349 350860.5784 6.4084 6.7075 PRESSURE: 48416500 -80.1176 41.0446 396.536 41.0446 234.142 291.524 396.536 291.524 -100.931 GPRESSURE: 48416500 -94.1091 68.1719 237.763 86.9099 308.768 171.781 403.325 298.991 -82.1402 PRESSAVG: 48416500 25.8187 16.246 -1.56422 16.246 -50.7212 -62.4317 -1.56422 -62.4317 9.8063 GPRESSAVG: 48416500 24.7386 15.9544 -2.25334 17.3316 -52.5741 -62.6269 -0.381643 -63.1227 9.78535 TIMING: 48416500 CPU: 94309.2, 0.00968443/step Wall: 94309.2, 0.00968443/step, 4.25981 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48416500 1933.2756 10443.7203 6830.7470 96.3786 -80977.1820 426.6060 0.0000 0.0000 24465.1650 -36781.2895 310.9065 -61246.4546 -36598.8608 309.5148 17.6978 44.1728 350981.7960 -5.0321 -6.0167 LDB: ============= START OF LOAD BALANCING ============== 94315.3 LDB: ============== END OF LOAD BALANCING =============== 94315.3 LDB: =============== DONE WITH MIGRATION ================ 94315.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94315.7 LDB: Largest compute 2612 load 0.041953 is 12.7% of average load 0.330322 LDB: Average compute 0.012461 is 3.8% of average load 0.330322 LDB: TIME 94315.7 LOAD: AVG 0.330322 MAX 0.35217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94315.7 LOAD: AVG 0.330322 MAX 0.35217 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94315.7 LOAD: AVG 0.330322 MAX 0.349714 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94315.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94315.7 PRESSURE: 48417000 142.356 -48.0504 46.6283 -48.0504 -505.04 43.8758 46.6283 43.8758 192.42 GPRESSURE: 48417000 95.2155 18.9151 73.103 -64.1874 -387.831 184.853 24.5585 0.41636 178.799 PRESSAVG: 48417000 14.7997 23.2524 -45.5496 23.2524 -29.8088 15.5186 -45.5496 15.5186 -34.6861 GPRESSAVG: 48417000 15.0738 23.5302 -44.764 23.1812 -29.7589 17.0345 -46.5537 15.8981 -34.4039 TIMING: 48417000 CPU: 94314.1, 0.00971701/step Wall: 94314.1, 0.00971701/step, 4.27279 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48417000 1828.7452 10451.1399 6891.2305 75.5458 -81491.0453 786.6198 0.0000 0.0000 24363.6016 -37094.1624 309.6158 -61457.7640 -36923.3425 309.9499 -56.7546 -37.9389 350265.7257 -16.5651 -16.3630 PRESSURE: 48417500 789.555 -24.1641 65.4355 -24.1641 -42.8305 27.3693 65.4355 27.3693 936.878 GPRESSURE: 48417500 717.264 -0.239014 124.84 -12.3611 69.1359 100.557 43.5269 47.6324 996.492 PRESSAVG: 48417500 51.6254 -37.7934 36.2309 -37.7934 -43.5848 -10.535 36.2309 -10.535 -1.24591 GPRESSAVG: 48417500 53.425 -37.8138 37.7828 -36.4152 -42.607 -11.8004 35.9684 -10.3588 -0.211233 TIMING: 48417500 CPU: 94319, 0.00970948/step Wall: 94319, 0.00970948/step, 4.26813 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48417500 1896.2143 10439.0699 6894.1471 89.5814 -81777.1320 983.2193 0.0000 0.0000 24187.5846 -37287.3155 307.3790 -61474.9001 -37118.8238 309.8733 561.2007 594.2971 351515.6829 2.2649 3.5356 PRESSURE: 48418000 273.048 -237.8 -306.637 -237.8 396.124 -28.7029 -306.637 -28.7029 457.121 GPRESSURE: 48418000 220.804 -341.91 -307.271 -236.664 583.091 51.0956 -225.961 -215.964 396.776 PRESSAVG: 48418000 -9.04666 -23.7241 9.37031 -23.7241 -50.7907 7.86387 9.37031 7.86387 7.44858 GPRESSAVG: 48418000 -8.55958 -23.6718 8.4739 -23.9687 -50.4143 9.28052 10.2601 6.48588 6.09821 TIMING: 48418000 CPU: 94323.8, 0.00965331/step Wall: 94323.8, 0.00965331/step, 4.2421 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48418000 1910.6960 10368.9813 6896.8462 93.2993 -81201.4316 534.4328 0.0000 0.0000 24505.7348 -36891.4412 311.4221 -61397.1760 -36715.7737 309.6979 375.4310 400.2238 351240.4362 -17.4629 -17.6252 PRESSURE: 48418500 -315.726 -511.478 133.429 -511.478 -240.422 468.809 133.429 468.809 42.0389 GPRESSURE: 48418500 -381.544 -454.181 -9.50288 -269.556 -160.596 387.018 5.27342 169.052 66.7205 PRESSAVG: 48418500 20.7482 -1.89521 -49.6651 -1.89521 -2.23027 26.6652 -49.6651 26.6652 6.84954 GPRESSAVG: 48418500 20.6512 -1.52592 -48.0906 -1.58056 -4.027 25.4952 -48.5474 27.2032 5.93975 TIMING: 48418500 CPU: 94328.6, 0.00966277/step Wall: 94328.6, 0.00966277/step, 4.24491 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48418500 1960.1136 10449.5791 6950.4071 78.5280 -81418.5597 619.1488 0.0000 0.0000 24513.0425 -36847.7407 311.5149 -61360.7832 -36671.1186 311.0240 -171.3696 -158.4730 350857.6805 8.4558 7.5213 LDB: ============= START OF LOAD BALANCING ============== 94330.8 LDB: ============== END OF LOAD BALANCING =============== 94330.8 LDB: =============== DONE WITH MIGRATION ================ 94330.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94331.2 LDB: Largest compute 826 load 0.042172 is 12.8% of average load 0.330377 LDB: Average compute 0.012441 is 3.8% of average load 0.330377 LDB: TIME 94331.2 LOAD: AVG 0.330377 MAX 0.351992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94331.2 LOAD: AVG 0.330377 MAX 0.351992 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94331.2 LOAD: AVG 0.330377 MAX 0.349976 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94331.2 LDB: =============== DONE WITH MIGRATION ================ 94331.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48419000 25.3987 -511.12 40.0231 -511.12 -618.999 160.193 40.0231 160.193 440.237 GPRESSURE: 48419000 105.235 -411.913 23.6072 -412.917 -459.806 147.6 69.7814 214.959 287.41 PRESSAVG: 48419000 46.396 -41.1763 38.05 -41.1763 -11.9227 14.099 38.05 14.099 16.0726 GPRESSAVG: 48419000 47.1328 -40.5697 39.1754 -40.8281 -10.6771 15.0679 37.5173 12.6901 16.6721 TIMING: 48419000 CPU: 94333.4, 0.00966115/step Wall: 94333.4, 0.00966115/step, 4.24285 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48419000 1927.2420 10603.3151 6902.7125 84.0179 -81225.9585 514.5033 0.0000 0.0000 24451.8062 -36742.3614 310.7367 -61194.1677 -36570.6009 311.4969 -51.1212 -22.3872 351270.9327 16.8486 17.7093 PRESSURE: 48419500 205.927 83.5436 -319.301 83.5436 592.279 667.674 -319.301 667.674 -134.696 GPRESSURE: 48419500 209.575 73.3889 -329.512 1.14885 493.002 582.652 -290.099 369.767 -10.9924 PRESSAVG: 48419500 -5.82599 -8.91052 -28.7929 -8.91052 57.2227 26.2603 -28.7929 26.2603 -9.22222 GPRESSAVG: 48419500 -6.25856 -7.09996 -28.625 -8.53178 56.2515 25.4871 -29.2917 25.0029 -7.90281 TIMING: 48419500 CPU: 94338.2, 0.0095948/step Wall: 94338.2, 0.0095948/step, 4.21238 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48419500 1846.7404 10366.1224 6887.4694 103.0206 -81298.1404 629.4757 0.0000 0.0000 24451.7776 -37013.5342 310.7364 -61465.3118 -36841.1849 310.7533 221.1697 230.5279 351482.6244 14.0582 14.0301 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 -53.759 -139.373 226.753 -139.373 -172.952 -141.711 226.753 -141.711 -550.945 GPRESSURE: 48420000 -19.5629 -156.446 268.459 -126.257 -178.433 -153.24 124.379 -19.7291 -548.605 PRESSAVG: 48420000 52.6851 -27.76 3.9611 -27.76 -3.40557 -14.6311 3.9611 -14.6311 -19.8342 GPRESSAVG: 48420000 52.154 -28.0043 5.04455 -27.989 -3.63693 -14.7231 4.07918 -12.2515 -20.2384 TIMING: 48420000 CPU: 94343.1, 0.00963261/step Wall: 94343.1, 0.00963261/step, 4.22764 hours remaining, 3952.265625 MB of memory 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 1925.3456 10460.5721 6967.4520 84.9554 -81629.0280 716.1015 0.0000 0.0000 24307.9371 -37166.6642 308.9084 -61474.6013 -36987.7036 309.3652 -259.2187 -248.8670 351316.5564 9.8151 9.4262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48420000 LDB: ============= START OF LOAD BALANCING ============== 94346.2 LDB: ============== END OF LOAD BALANCING =============== 94346.2 LDB: =============== DONE WITH MIGRATION ================ 94346.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94346.6 LDB: Largest compute 95 load 0.043609 is 13.2% of average load 0.329978 LDB: Average compute 0.012418 is 3.8% of average load 0.329978 LDB: TIME 94346.6 LOAD: AVG 0.329978 MAX 0.356515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94346.6 LOAD: AVG 0.329978 MAX 0.356515 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94346.6 LOAD: AVG 0.329978 MAX 0.349078 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94346.6 LDB: =============== DONE WITH MIGRATION ================ 94346.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48420500 -243.468 -29.1478 -102.147 -29.1478 -575.821 -80.0471 -102.147 -80.0471 -223.733 GPRESSURE: 48420500 -281.467 -97.7903 -166.052 11.5106 -403.103 -184.144 -165.195 -13.0385 -312.432 PRESSAVG: 48420500 57.8516 5.09499 -42.935 5.09499 -68.5 7.03979 -42.935 7.03979 -24.3561 GPRESSAVG: 48420500 58.4367 5.93469 -43.2565 2.48694 -67.5159 6.1511 -43.2319 6.65874 -25.987 TIMING: 48420500 CPU: 94347.9, 0.00975635/step Wall: 94347.9, 0.00975635/step, 4.2806 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48420500 1878.7683 10422.8392 6956.0377 77.6851 -81204.7549 516.7262 0.0000 0.0000 24380.9737 -36971.7247 309.8366 -61352.6984 -36793.9305 309.4304 -347.6740 -332.3340 352315.3807 -11.6682 -11.6887 PRESSURE: 48421000 -95.886 -361.8 -220.592 -361.8 -610.466 12.0838 -220.592 12.0838 386.713 GPRESSURE: 48421000 -85.067 -332.194 -185.259 -143.623 -546.295 8.81811 -186.599 83.0303 341.545 PRESSAVG: 48421000 -1.22995 -44.4092 15.2834 -44.4092 -30.59 -27.6617 15.2834 -27.6617 -9.29485 GPRESSAVG: 48421000 1.17442 -43.2663 16.0883 -42.1624 -30.0028 -24.4313 14.407 -28.8128 -9.3793 TIMING: 48421000 CPU: 94352.8, 0.00971042/step Wall: 94352.8, 0.00971042/step, 4.2591 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48421000 1847.5307 10450.1787 6956.9841 95.2754 -81112.5900 413.5871 0.0000 0.0000 24358.6787 -36990.3554 309.5533 -61349.0341 -36804.1207 310.4158 -106.5463 -96.6057 352058.2405 -13.7049 -12.7359 PRESSURE: 48421500 -11.7387 129.726 228.657 129.726 111.601 -205.06 228.657 -205.06 -78.9935 GPRESSURE: 48421500 118.115 14.059 160.207 24.2505 17.4495 -110.516 273.239 -61.8128 -72.3354 PRESSAVG: 48421500 55.2322 11.3371 -10.8381 11.3371 -36.2397 -6.20934 -10.8381 -6.20934 3.00781 GPRESSAVG: 48421500 56.2461 11.4657 -11.3575 10.8497 -35.9841 -7.72983 -10.416 -7.22478 0.792297 TIMING: 48421500 CPU: 94357.6, 0.00963329/step Wall: 94357.6, 0.00963329/step, 4.22393 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48421500 1902.8873 10543.0730 6916.7907 93.4788 -81400.3569 655.6439 0.0000 0.0000 24496.9377 -36791.5457 311.3103 -61288.4833 -36615.2379 310.4997 6.9561 21.0765 351188.9757 7.3334 7.0181 LDB: ============= START OF LOAD BALANCING ============== 94361.7 LDB: ============== END OF LOAD BALANCING =============== 94361.7 LDB: =============== DONE WITH MIGRATION ================ 94361.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94362.1 LDB: Largest compute 107 load 0.045601 is 13.9% of average load 0.329079 LDB: Average compute 0.012411 is 3.8% of average load 0.329079 LDB: TIME 94362.1 LOAD: AVG 0.329079 MAX 0.351644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94362.1 LOAD: AVG 0.329079 MAX 0.351644 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94362.1 LOAD: AVG 0.329079 MAX 0.347454 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94362.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94362.1 PRESSURE: 48422000 -283.322 -82.8698 16.3079 -82.8698 -393.825 137.97 16.3079 137.97 -913.307 GPRESSURE: 48422000 -203.194 -71.0565 54.5981 -135.062 -511.779 24.4563 44.9365 203.261 -818.244 PRESSAVG: 48422000 11.5345 -26.454 25.3356 -26.454 -13.6085 -16.6995 25.3356 -16.6995 -2.7077 GPRESSAVG: 48422000 13.3675 -26.3778 25.9016 -25.538 -15.5375 -16.6989 24.8202 -16.1791 -2.68829 TIMING: 48422000 CPU: 94362.4, 0.00966027/step Wall: 94362.4, 0.00966027/step, 4.23442 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48422000 1874.9025 10492.4546 6918.4246 96.2152 -81222.4995 549.9501 0.0000 0.0000 24463.8519 -36826.7006 310.8898 -61290.5525 -36646.5068 310.1665 -530.1515 -511.0721 353059.9640 -1.5939 -1.6194 PRESSURE: 48422500 -83.3536 31.2357 -76.1645 31.2357 -160.836 -332.41 -76.1645 -332.41 -15.6582 GPRESSURE: 48422500 -79.4748 233.818 -106.436 206.502 -127.756 -328.816 -111.451 -324.621 36.2447 PRESSAVG: 48422500 25.9546 2.47751 18.6482 2.47751 -3.99818 44.4539 18.6482 44.4539 5.89689 GPRESSAVG: 48422500 25.4836 2.59271 17.6481 0.617515 -1.6478 45.3224 18.1062 44.8362 4.90733 TIMING: 48422500 CPU: 94367.3, 0.0096723/step Wall: 94367.3, 0.0096723/step, 4.23835 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48422500 1883.8871 10390.3776 6966.0651 84.0191 -81233.0631 756.1019 0.0000 0.0000 24217.9401 -36934.6722 307.7647 -61152.6123 -36757.0504 310.2256 -86.6158 -56.9955 351142.8703 9.2844 9.5810 PRESSURE: 48423000 -234.388 -377.515 -111.621 -377.515 11.0344 -29.4975 -111.621 -29.4975 -348.811 GPRESSURE: 48423000 -148.294 -303.784 81.828 -315.361 -158.466 -138.999 -52.8313 107.72 -229.042 PRESSAVG: 48423000 48.4538 -20.917 -36.3027 -20.917 27.9967 11.0548 -36.3027 11.0548 -23.7458 GPRESSAVG: 48423000 48.0792 -19.0058 -36.0388 -21.3796 27.6028 12.7453 -38.5379 10.1362 -23.569 TIMING: 48423000 CPU: 94372.1, 0.00956999/step Wall: 94372.1, 0.00956999/step, 4.19219 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48423000 1919.8703 10392.7656 6946.2997 98.0734 -81446.8994 539.9246 0.0000 0.0000 24343.6630 -37206.3027 309.3624 -61549.9658 -37029.6758 309.2413 -190.7215 -178.6004 350318.9291 17.5682 17.3710 LDB: ============= START OF LOAD BALANCING ============== 94377.1 LDB: ============== END OF LOAD BALANCING =============== 94377.1 LDB: =============== DONE WITH MIGRATION ================ 94377.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94377.5 LDB: Largest compute 2547 load 0.045752 is 13.9% of average load 0.330054 LDB: Average compute 0.012409 is 3.8% of average load 0.330054 LDB: TIME 94377.5 LOAD: AVG 0.330054 MAX 0.350241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94377.5 LOAD: AVG 0.330054 MAX 0.350241 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94377.5 LOAD: AVG 0.330054 MAX 0.349079 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94377.5 LDB: =============== DONE WITH MIGRATION ================ 94377.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48423500 48.5803 -49.6197 211.317 -49.6197 912.998 -102.049 211.317 -102.049 174.814 GPRESSURE: 48423500 181.928 71.8562 339.902 -68.1603 848.139 -96.6037 188.592 48.8839 124.198 PRESSAVG: 48423500 -20.8872 -37.9916 75.3037 -37.9916 -1.86822 -22.8025 75.3037 -22.8025 10.741 GPRESSAVG: 48423500 -20.2252 -37.377 75.2617 -37.3805 -2.70341 -23.9267 74.2132 -22.6971 10.2672 TIMING: 48423500 CPU: 94376.9, 0.00969551/step Wall: 94376.9, 0.00969551/step, 4.24582 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48423500 1903.9533 10442.2793 6992.1791 87.5860 -81451.1425 773.1373 0.0000 0.0000 24213.3119 -37038.6956 307.7059 -61252.0075 -36866.5562 309.0067 378.7971 384.7552 351120.4941 -4.0048 -4.2205 PRESSURE: 48424000 237.662 232.054 50.4444 232.054 -35.5298 279.024 50.4444 279.024 103.859 GPRESSURE: 48424000 311.325 118.056 54.8451 177.323 -45.6649 326.79 110.693 334.168 143.138 PRESSAVG: 48424000 3.74804 -40.9821 21.968 -40.9821 1.21153 75.8178 21.968 75.8178 -9.89793 GPRESSAVG: 48424000 2.7903 -41.4874 22.9718 -40.8487 1.22599 76.6172 20.7443 74.3872 -9.92773 TIMING: 48424000 CPU: 94381.8, 0.00970107/step Wall: 94381.8, 0.00970107/step, 4.24691 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48424000 1946.0216 10393.8348 6923.1398 97.0762 -81446.3289 686.6230 0.0000 0.0000 24496.2189 -36903.4146 311.3011 -61399.6335 -36720.6774 310.0726 101.9970 136.2660 350175.9714 -1.6461 -1.9705 PRESSURE: 48424500 -127.029 113.438 395.078 113.438 -16.3342 146.656 395.078 146.656 245.866 GPRESSURE: 48424500 -28.3516 -24.5006 297.116 -30.6494 12.5754 116.993 193.736 250.431 238.484 PRESSAVG: 48424500 98.1028 -0.973237 17.3197 -0.973237 -37.2008 -1.39339 17.3197 -1.39339 -16.3348 GPRESSAVG: 48424500 97.0518 -0.509144 18.1903 -3.72746 -37.2122 -1.5114 17.6336 -0.725083 -16.2146 TIMING: 48424500 CPU: 94386.5, 0.00956694/step Wall: 94386.5, 0.00956694/step, 4.18686 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48424500 1830.8447 10350.0832 6918.4481 86.7458 -81289.0535 464.2856 0.0000 0.0000 24420.5644 -37218.0817 310.3397 -61638.6461 -37032.8837 309.8972 34.1675 74.2360 351162.7869 14.8557 14.5417 LDB: ============= START OF LOAD BALANCING ============== 94392.6 LDB: ============== END OF LOAD BALANCING =============== 94392.6 LDB: =============== DONE WITH MIGRATION ================ 94392.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94393 LDB: Largest compute 107 load 0.046049 is 14.0% of average load 0.328453 LDB: Average compute 0.012402 is 3.8% of average load 0.328453 LDB: TIME 94393 LOAD: AVG 0.328453 MAX 0.354152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94393 LOAD: AVG 0.328453 MAX 0.354152 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94393 LOAD: AVG 0.328453 MAX 0.347888 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94393 LDB: =============== DONE WITH MIGRATION ================ 94393 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 460.328 -226.981 419.999 -226.981 -337.707 240.824 419.999 240.824 -52.8462 GPRESSURE: 48425000 351.485 -292.421 162.864 -371.357 -331.102 216.801 393.412 122.23 87.3578 PRESSAVG: 48425000 -4.78709 46.9051 44.4665 46.9051 14.7786 47.5921 44.4665 47.5921 -19.3613 GPRESSAVG: 48425000 -5.48031 46.4739 44.46 49.156 14.9765 47.5266 46.8366 47.0906 -18.5273 TIMING: 48425000 CPU: 94391.4, 0.0097673/step Wall: 94391.4, 0.0097673/step, 4.27319 hours remaining, 3952.265625 MB of memory 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 1913.8180 10321.9404 6875.9820 99.5152 -81453.5425 762.8348 0.0000 0.0000 24251.4527 -37227.9993 308.1906 -61479.4520 -37043.6274 309.0725 23.2581 35.9137 350383.5161 -3.1233 -3.0104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48425000 PRESSURE: 48425500 588.029 -113.275 -7.69725 -113.275 -64.2625 183.289 -7.69725 183.289 393.603 GPRESSURE: 48425500 486.045 -78.6536 30.5738 -26.709 -20.3063 266.457 -16.8177 265.554 495.75 PRESSAVG: 48425500 12.2854 -5.57837 -20.7195 -5.57837 17.8582 41.9065 -20.7195 41.9065 25.0231 GPRESSAVG: 48425500 11.4188 -3.2488 -19.1123 -5.61062 16.5146 42.1122 -19.2191 42.6735 24.2619 TIMING: 48425500 CPU: 94396.3, 0.00966817/step Wall: 94396.3, 0.00966817/step, 4.22848 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48425500 1906.0797 10512.2136 6893.5376 84.7221 -81466.9602 571.9907 0.0000 0.0000 24253.6643 -37244.7522 308.2187 -61498.4165 -37077.8948 308.9594 305.7898 320.4962 349537.6474 18.3889 17.3984 PRESSURE: 48426000 -407.477 -218.252 -114.823 -218.252 108.636 141.315 -114.823 141.315 535.295 GPRESSURE: 48426000 -270.917 -3.07436 -222.131 -204.889 103.669 161.216 74.0521 84.1752 487.33 PRESSAVG: 48426000 -24.4991 -15.8231 -5.37809 -15.8231 -2.87339 76.6013 -5.37809 76.6013 18.5737 GPRESSAVG: 48426000 -22.5044 -14.6827 -6.37472 -15.5783 -3.42439 77.3837 -4.26323 75.6447 17.9164 TIMING: 48426000 CPU: 94401.1, 0.00970273/step Wall: 94401.1, 0.00970273/step, 4.24225 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48426000 1882.1532 10307.0318 6895.6202 94.6146 -81673.3312 652.5142 0.0000 0.0000 24342.4921 -37498.9051 309.3476 -61841.3972 -37327.3357 308.4048 78.8183 106.6941 349049.4384 -2.9329 -2.6708 PRESSURE: 48426500 186.066 -15.5176 -243.372 -15.5176 47.6506 -159.276 -243.372 -159.276 -685.55 GPRESSURE: 48426500 224.372 97.5222 -206.406 142.471 -17.4714 -49.2078 -169.419 -164.555 -626.384 PRESSAVG: 48426500 25.4833 30.9136 2.57781 30.9136 25.7529 64.0124 2.57781 64.0124 7.23558 GPRESSAVG: 48426500 27.2868 31.6149 1.80853 31.1263 23.8322 64.452 2.90295 63.4848 8.67721 TIMING: 48426500 CPU: 94406, 0.00976886/step Wall: 94406, 0.00976886/step, 4.2698 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48426500 1934.2823 10514.2181 6924.7410 96.8710 -81475.3960 681.3535 0.0000 0.0000 24160.2419 -37163.6882 307.0315 -61323.9301 -36987.9636 309.2408 -150.6111 -139.8276 349368.2867 19.4906 19.9321 LDB: ============= START OF LOAD BALANCING ============== 94408.2 LDB: ============== END OF LOAD BALANCING =============== 94408.2 LDB: =============== DONE WITH MIGRATION ================ 94408.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94408.6 LDB: Largest compute 107 load 0.046083 is 14.0% of average load 0.329530 LDB: Average compute 0.012456 is 3.8% of average load 0.329530 LDB: TIME 94408.6 LOAD: AVG 0.32953 MAX 0.361356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94408.6 LOAD: AVG 0.32953 MAX 0.361356 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94408.6 LOAD: AVG 0.32953 MAX 0.348986 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94408.6 LDB: =============== DONE WITH MIGRATION ================ 94408.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48427000 -306.715 64.3642 -157.248 64.3642 158.308 -130.408 -157.248 -130.408 -576.613 GPRESSURE: 48427000 -245.972 96.9658 -113.148 62.0705 185.706 -230.704 -41.2227 -52.7811 -593.079 PRESSAVG: 48427000 31.9372 1.78535 -44.0878 1.78535 -21.4122 40.3483 -44.0878 40.3483 10.5308 GPRESSAVG: 48427000 32.3536 1.70871 -44.342 0.751863 -19.9316 40.0063 -45.4188 39.5344 11.0011 TIMING: 48427000 CPU: 94410.8, 0.00970657/step Wall: 94410.8, 0.00970657/step, 4.24123 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48427000 1929.1534 10421.0388 6928.6978 104.4929 -81365.7306 598.6473 0.0000 0.0000 24434.5098 -36949.1907 310.5169 -61383.7005 -36769.6006 309.0416 -241.6736 -217.7815 351343.2019 7.0186 7.8077 PRESSURE: 48427500 43.64 190.391 245.092 190.391 -463.821 -72.5305 245.092 -72.5305 -112.148 GPRESSURE: 48427500 72.4486 331.66 131.508 214.939 -461.754 -59.2517 169.409 -47.9965 -124.084 PRESSAVG: 48427500 67.3672 21.6346 -21.1742 21.6346 -57.1443 26.2306 -21.1742 26.2306 -19.3852 GPRESSAVG: 48427500 67.5217 21.6425 -20.9269 21.5527 -56.1649 25.7756 -22.1889 28.9361 -20.2622 TIMING: 48427500 CPU: 94415.7, 0.0097146/step Wall: 94415.7, 0.0097146/step, 4.24339 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48427500 1938.9821 10507.3702 6970.7539 82.6108 -81294.6106 525.0209 0.0000 0.0000 24462.9139 -36806.9589 310.8779 -61269.8728 -36629.1157 310.4881 -177.4428 -171.1296 350730.2938 -3.0541 -2.9685 PRESSURE: 48428000 -6.72137 57.0921 254.99 57.0921 -373.406 -346.277 254.99 -346.277 168.029 GPRESSURE: 48428000 -53.7784 -8.37811 148.481 -72.2063 -356.872 -399.346 476.273 -288.439 278.312 PRESSAVG: 48428000 0.739074 3.10166 48.8429 3.10166 -15.7584 32.9191 48.8429 32.9191 -2.90319 GPRESSAVG: 48428000 1.96005 2.68507 49.608 4.25911 -17.9026 33.9268 49.0011 32.7133 -1.76663 TIMING: 48428000 CPU: 94420.5, 0.00963813/step Wall: 94420.5, 0.00963813/step, 4.20865 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48428000 1912.4651 10360.1102 6927.9897 100.1448 -81466.7174 617.4913 0.0000 0.0000 24503.1396 -37045.3767 311.3891 -61548.5163 -36863.2430 310.8007 -70.6994 -44.1131 350958.0442 -5.9742 -5.9031 LDB: ============= START OF LOAD BALANCING ============== 94423.7 LDB: ============== END OF LOAD BALANCING =============== 94423.7 LDB: =============== DONE WITH MIGRATION ================ 94423.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94424.1 LDB: Largest compute 107 load 0.044209 is 13.4% of average load 0.330531 LDB: Average compute 0.012464 is 3.8% of average load 0.330531 LDB: TIME 94424.1 LOAD: AVG 0.330531 MAX 0.358757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94424.1 LOAD: AVG 0.330531 MAX 0.358757 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94424.1 LOAD: AVG 0.330531 MAX 0.350084 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94424.1 LDB: =============== DONE WITH MIGRATION ================ 94424.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48428500 72.1803 -614.577 302.072 -614.577 445.849 -213.043 302.072 -213.043 219.127 GPRESSURE: 48428500 231.016 -517.601 89.6218 -450.289 394.373 -187.351 411.384 1.66449 166.377 PRESSAVG: 48428500 26.5106 -25.584 39.8041 -25.584 -33.701 46.6303 39.8041 46.6303 41.2167 GPRESSAVG: 48428500 28.1275 -24.4758 39.0747 -26.4612 -35.4691 46.169 38.9822 46.5953 39.9976 TIMING: 48428500 CPU: 94425.4, 0.00966113/step Wall: 94425.4, 0.00966113/step, 4.21735 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48428500 1945.5494 10398.5764 6968.4997 91.9603 -81656.9932 744.0267 0.0000 0.0000 24549.4748 -36958.9057 311.9779 -61508.3806 -36775.8534 310.1409 245.7189 263.9224 349061.9935 11.3421 10.8853 PRESSURE: 48429000 359.858 -205.937 -113.547 -205.937 382.314 -16.5517 -113.547 -16.5517 -26.9548 GPRESSURE: 48429000 535.731 -127.571 -20.2503 -195.237 366.73 -5.5665 -19.811 82.9691 -99.7437 PRESSAVG: 48429000 -26.3046 -23.8425 2.21143 -23.8425 -18.2854 10.5302 2.21143 10.5302 5.48828 GPRESSAVG: 48429000 -26.6028 -24.1568 0.853697 -22.4921 -16.6181 10.3108 2.04478 10.8517 4.56465 TIMING: 48429000 CPU: 94430.2, 0.00967643/step Wall: 94430.2, 0.00967643/step, 4.22268 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48429000 1919.6004 10394.8738 6929.2545 79.9008 -81208.2250 635.0551 0.0000 0.0000 24423.7995 -36825.7409 310.3808 -61249.5404 -36647.9124 311.0378 238.4057 267.5724 352073.1543 -13.0339 -12.8854 PRESSURE: 48429500 157.808 -122.467 -354.621 -122.467 3.91609 232.283 -354.621 232.283 -73.819 GPRESSURE: 48429500 77.6007 -76.2984 -164.475 112.074 177.038 156.703 -383.647 -1.4232 -100.136 PRESSAVG: 48429500 -39.3686 -62.7057 15.198 -62.7057 79.1377 -9.40898 15.198 -9.40898 -9.36149 GPRESSAVG: 48429500 -39.5108 -61.4633 16.0792 -61.4298 77.4359 -8.50589 15.2563 -9.86856 -8.34154 TIMING: 48429500 CPU: 94435, 0.00965507/step Wall: 94435, 0.00965507/step, 4.21202 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48429500 1855.3599 10338.7652 6958.5274 83.9777 -81495.0352 669.5907 0.0000 0.0000 24535.0607 -37053.7534 311.7947 -61588.8141 -36866.1123 309.9537 29.3016 51.5008 351036.3387 10.1358 9.8612 LDB: ============= START OF LOAD BALANCING ============== 94439.2 LDB: ============== END OF LOAD BALANCING =============== 94439.2 LDB: =============== DONE WITH MIGRATION ================ 94439.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94439.5 LDB: Largest compute 107 load 0.043863 is 13.3% of average load 0.330732 LDB: Average compute 0.012470 is 3.8% of average load 0.330732 LDB: TIME 94439.5 LOAD: AVG 0.330732 MAX 0.354913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94439.6 LOAD: AVG 0.330732 MAX 0.354913 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94439.6 LOAD: AVG 0.330732 MAX 0.350198 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94439.6 LDB: =============== DONE WITH MIGRATION ================ 94439.6 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 47.7375 218.715 48.6522 218.715 -407.12 -65.2392 48.6522 -65.2392 44.6391 GPRESSURE: 48430000 70.6988 331.095 6.70097 193.417 -323.694 -86.7749 38.7717 -36.3787 -68.48 PRESSAVG: 48430000 4.02079 -24.9118 52.6109 -24.9118 -25.4824 87.8876 52.6109 87.8876 29.2481 GPRESSAVG: 48430000 4.43626 -24.2452 50.8487 -26.0255 -24.3274 88.1193 52.3527 87.1612 27.5853 TIMING: 48430000 CPU: 94439.9, 0.00977598/step Wall: 94439.9, 0.00977598/step, 4.26341 hours remaining, 3952.265625 MB of memory 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 1879.5615 10301.0037 6905.2749 90.6472 -81266.1653 552.7292 0.0000 0.0000 24261.6745 -37275.2742 308.3205 -61536.9487 -37107.5686 308.5805 -104.9146 -107.1584 351023.8799 2.5955 2.5647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48430000 PRESSURE: 48430500 284.287 89.0454 -139.839 89.0454 -442.999 150.456 -139.839 150.456 442.375 GPRESSURE: 48430500 390.107 132.08 -19.7282 142.677 -308.434 108.835 -120.665 132.682 268.808 PRESSAVG: 48430500 -0.670978 48.2892 52.3976 48.2892 -6.57661 21.8777 52.3976 21.8777 11.6937 GPRESSAVG: 48430500 1.15732 46.3214 54.3749 49.7989 -8.24262 22.3667 52.7842 21.7615 12.4449 TIMING: 48430500 CPU: 94444.8, 0.00973565/step Wall: 94444.8, 0.00973565/step, 4.24447 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48430500 1946.8662 10326.7349 6955.1873 95.5305 -81476.0298 676.8038 0.0000 0.0000 24386.3730 -37088.5341 309.9052 -61474.9071 -36916.0321 309.8901 94.5545 116.8269 350229.2248 1.4821 1.7865 PRESSURE: 48431000 207.643 -70.4705 5.56591 -70.4705 -114.162 -280.292 5.56591 -280.292 43.4963 GPRESSURE: 48431000 312.255 -222.666 17.0366 -209.195 -251.086 -274.874 68.9512 -342.825 70.9758 PRESSAVG: 48431000 38.9905 49.7823 53.9255 49.7823 -6.09743 25.3942 53.9255 25.3942 -15.2391 GPRESSAVG: 48431000 38.0871 50.5434 54.5734 46.8349 -7.1244 25.319 54.8003 23.6994 -14.46 TIMING: 48431000 CPU: 94449.6, 0.0096707/step Wall: 94449.6, 0.0096707/step, 4.21481 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48431000 1854.5111 10555.1845 6989.2962 103.2916 -81650.0952 697.3900 0.0000 0.0000 24315.5756 -37134.8463 309.0055 -61450.4219 -36964.3067 309.2933 45.6590 44.0481 349897.9824 5.8847 5.5009 LDB: ============= START OF LOAD BALANCING ============== 94454.7 LDB: ============== END OF LOAD BALANCING =============== 94454.7 LDB: =============== DONE WITH MIGRATION ================ 94454.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94455.1 LDB: Largest compute 132 load 0.042306 is 12.8% of average load 0.330734 LDB: Average compute 0.012462 is 3.8% of average load 0.330734 LDB: TIME 94455.1 LOAD: AVG 0.330734 MAX 0.355361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94455.1 LOAD: AVG 0.330734 MAX 0.355361 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94455.1 LOAD: AVG 0.330734 MAX 0.349677 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94455.1 LDB: =============== DONE WITH MIGRATION ================ 94455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48431500 485.013 20.4442 -50.8707 20.4442 642.749 97.1407 -50.8707 97.1407 56.8727 GPRESSURE: 48431500 583.699 67.9382 -42.3173 69.0941 630.56 31.0133 -25.7866 192.545 101.618 PRESSAVG: 48431500 57.9721 46.7144 -4.60666 46.7144 12.682 29.5171 -4.60666 29.5171 5.60059 GPRESSAVG: 48431500 57.2349 46.6981 -4.7899 44.7552 12.5451 28.0268 -3.27425 30.5904 8.39532 TIMING: 48431500 CPU: 94454.4, 0.00967046/step Wall: 94454.4, 0.00967046/step, 4.21336 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48431500 1886.8901 10508.9996 6937.1878 93.5839 -81687.8687 784.1260 0.0000 0.0000 24478.6309 -36998.4504 311.0776 -61477.0813 -36830.9808 310.1444 394.8782 438.6257 349799.5898 25.4182 26.0585 PRESSURE: 48432000 -792.331 -253.459 -236.986 -253.459 -204.102 -171.224 -236.986 -171.224 -273.666 GPRESSURE: 48432000 -739.931 -345.84 -327.445 -331.613 -256.874 -164.836 -469.844 -327.949 -197.088 PRESSAVG: 48432000 11.7809 5.79377 48.5157 5.79377 -30.2212 -12.3646 48.5157 -12.3646 -34.0468 GPRESSAVG: 48432000 12.0247 6.00584 46.5667 5.42747 -28.9938 -11.588 49.763 -14.1593 -34.4727 TIMING: 48432000 CPU: 94459.3, 0.009683/step Wall: 94459.3, 0.009683/step, 4.21749 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48432000 1881.3283 10380.4294 6888.7052 92.8235 -81482.9641 646.0051 0.0000 0.0000 24607.5875 -36986.0851 312.7164 -61593.6726 -36803.9466 310.8953 -423.3661 -397.9643 350406.7770 -17.4957 -17.1472 PRESSURE: 48432500 40.6258 160.152 80.3005 160.152 544.345 154.383 80.3005 154.383 240.093 GPRESSURE: 48432500 80.3736 51.7065 242.645 24.0022 662.58 192.904 -70.3313 128.98 185.025 PRESSAVG: 48432500 -37.7661 -28.0486 64.1874 -28.0486 33.1424 -32.4299 64.1874 -32.4299 16.2299 GPRESSAVG: 48432500 -39.4813 -25.2214 64.9752 -28.6359 33.3003 -32.6213 64.591 -29.2908 16.5882 TIMING: 48432500 CPU: 94464.1, 0.00972583/step Wall: 94464.1, 0.00972583/step, 4.23479 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48432500 1905.6713 10520.7832 6907.6496 93.9999 -81748.6704 767.1109 0.0000 0.0000 24314.9288 -37238.5267 308.9973 -61553.4554 -37061.1440 309.7518 275.0215 309.3263 351192.5230 3.8688 3.4690 LDB: ============= START OF LOAD BALANCING ============== 94470.2 LDB: ============== END OF LOAD BALANCING =============== 94470.2 LDB: =============== DONE WITH MIGRATION ================ 94470.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94470.6 LDB: Largest compute 107 load 0.043977 is 13.4% of average load 0.329383 LDB: Average compute 0.012461 is 3.8% of average load 0.329383 LDB: TIME 94470.6 LOAD: AVG 0.329383 MAX 0.358039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94470.6 LOAD: AVG 0.329383 MAX 0.358039 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94470.6 LOAD: AVG 0.329383 MAX 0.347453 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94470.7 LDB: =============== DONE WITH MIGRATION ================ 94470.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48433000 -85.6559 -95.217 233.526 -95.217 -183.666 -43.8195 233.526 -43.8195 -288.794 GPRESSURE: 48433000 -172.03 -82.1295 97.2069 -178.088 -184.464 -83.9015 314.525 -91.4344 -179.882 PRESSAVG: 48433000 -81.9189 23.3088 41.979 23.3088 58.0018 -15.1852 41.979 -15.1852 -1.63582 GPRESSAVG: 48433000 -82.0387 24.0573 39.6018 24.0556 58.5079 -12.8259 43.7801 -17.136 -1.01862 TIMING: 48433000 CPU: 94469, 0.00979852/step Wall: 94469, 0.00979852/step, 4.26508 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48433000 1880.9557 10461.5056 6884.2287 77.8720 -81307.5654 482.7414 0.0000 0.0000 24404.2608 -37116.0013 310.1325 -61520.2620 -36934.6935 309.5736 -186.0387 -178.7923 350549.4345 -8.5176 -8.1831 PRESSURE: 48433500 -309.239 67.534 115.679 67.534 197.603 331.626 115.679 331.626 -659.46 GPRESSURE: 48433500 -232.712 108.569 8.85253 -37.5466 154.495 442.868 -9.89809 194.945 -552.62 PRESSAVG: 48433500 -8.76239 64.4584 59.0481 64.4584 18.4614 -20.5984 59.0481 -20.5984 5.25237 GPRESSAVG: 48433500 -4.57816 64.2789 60.6962 65.8479 18.9689 -22.5749 58.1557 -21.7036 4.79916 TIMING: 48433500 CPU: 94473.9, 0.00963442/step Wall: 94473.9, 0.00963442/step, 4.19231 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48433500 1902.2440 10313.0257 6928.1073 91.3120 -81438.1228 542.8828 0.0000 0.0000 24336.8047 -37323.7463 309.2753 -61660.5510 -37132.7241 309.4358 -257.0320 -210.2792 350846.2192 4.9838 6.3966 PRESSURE: 48434000 -341.474 -32.4923 245.717 -32.4923 163.559 -59.2325 245.717 -59.2325 -50.6239 GPRESSURE: 48434000 -96.5829 -34.7472 122.282 -82.9068 40.257 -47.9037 448.157 -17.0362 -103.175 PRESSAVG: 48434000 -61.2537 -9.13333 15.6443 -9.13333 -0.416468 29.4988 15.6443 29.4988 -9.82277 GPRESSAVG: 48434000 -62.4156 -9.62167 16.9226 -8.20236 -0.171527 30.4212 16.9774 29.9504 -9.97918 TIMING: 48434000 CPU: 94478.7, 0.00961125/step Wall: 94478.7, 0.00961125/step, 4.18089 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48434000 1926.6180 10361.8865 6905.3305 84.7604 -81586.6370 808.2781 0.0000 0.0000 24404.2583 -37095.5052 310.1325 -61499.7634 -36919.1201 309.6948 -76.1794 -53.1669 352033.5444 -23.8310 -24.1888 PRESSURE: 48434500 31.2879 -346.387 -91.8325 -346.387 -27.7369 456.433 -91.8325 456.433 214.097 GPRESSURE: 48434500 134.512 -366.093 -52.9696 -264.936 20.7785 518.446 -119.199 310.42 154.127 PRESSAVG: 48434500 -57.1333 -16.9351 -3.4135 -16.9351 34.8189 41.6893 -3.4135 41.6893 7.19521 GPRESSAVG: 48434500 -54.9287 -15.3346 -3.28239 -17.6885 36.274 41.2022 -4.32683 41.0088 8.57663 TIMING: 48434500 CPU: 94483.5, 0.00961714/step Wall: 94483.5, 0.00961714/step, 4.18212 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48434500 1935.5114 10450.4794 6934.1700 85.9174 -81505.8787 666.0856 0.0000 0.0000 24333.8632 -37099.8517 309.2379 -61433.7149 -36930.3543 309.1509 72.5494 103.1393 350584.4063 -5.0397 -3.3594 LDB: ============= START OF LOAD BALANCING ============== 94485.7 LDB: ============== END OF LOAD BALANCING =============== 94485.7 LDB: =============== DONE WITH MIGRATION ================ 94485.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94486.1 LDB: Largest compute 107 load 0.045958 is 13.9% of average load 0.331212 LDB: Average compute 0.012443 is 3.8% of average load 0.331212 LDB: TIME 94486.1 LOAD: AVG 0.331212 MAX 0.350806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94486.1 LOAD: AVG 0.331212 MAX 0.350806 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94486.1 LOAD: AVG 0.331212 MAX 0.350806 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94486.1 LDB: =============== DONE WITH MIGRATION ================ 94486.1 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 219.862 36.0072 -13.1049 36.0072 166.474 49.8628 -13.1049 49.8628 320.072 GPRESSURE: 48435000 127.196 83.9387 -49.274 -146.934 238.796 20.6074 7.08929 185.633 330.698 PRESSAVG: 48435000 -19.928 -62.6921 -25.9624 -62.6921 32.955 -26.3356 -25.9624 -26.3356 -4.57752 GPRESSAVG: 48435000 -18.6423 -62.9441 -26.0011 -62.3366 31.734 -24.3991 -27.306 -28.1554 -4.31944 TIMING: 48435000 CPU: 94488.3, 0.0096602/step Wall: 94488.3, 0.0096602/step, 4.19951 hours remaining, 3952.265625 MB of memory 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 1899.3130 10524.1164 6906.8905 90.4057 -81504.9654 613.3662 0.0000 0.0000 24665.1172 -36805.7564 313.4475 -61470.8736 -36619.5185 311.4855 235.4694 232.2303 350826.8036 2.8165 2.9241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48435000 PRESSURE: 48435500 260.299 36.4694 -199.321 36.4694 158.261 -213.787 -199.321 -213.787 -72.4616 GPRESSURE: 48435500 346.815 28.314 -181.345 193.034 58.066 -206.029 -185.673 -127.301 11.029 PRESSAVG: 48435500 1.24404 -32.3306 -33.6279 -32.3306 65.065 19.6131 -33.6279 19.6131 41.8518 GPRESSAVG: 48435500 2.27139 -32.1533 -32.5175 -32.0157 66.3566 18.6959 -35.3909 21.0248 42.1037 TIMING: 48435500 CPU: 94493.1, 0.00964858/step Wall: 94493.1, 0.00964858/step, 4.19311 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48435500 1876.5983 10440.9366 6919.6578 85.4804 -81693.4947 798.4214 0.0000 0.0000 24205.3555 -37367.0446 307.6048 -61572.4001 -37194.6056 310.4272 115.3659 138.6367 349959.0168 36.0536 36.9106 PRESSURE: 48436000 -250.173 -182.105 328.967 -182.105 143.48 -155.395 328.967 -155.395 550.723 GPRESSURE: 48436000 -147.794 -130.538 381.954 -139.629 96.4973 -326.212 366.267 -33.4514 514.185 PRESSAVG: 48436000 -107.801 -39.7984 -48.6095 -39.7984 116.894 2.69074 -48.6095 2.69074 -16.4369 GPRESSAVG: 48436000 -109.082 -40.1109 -50.9399 -40.6156 117.485 2.39151 -46.7373 2.39445 -16.3826 TIMING: 48436000 CPU: 94497.9, 0.00958648/step Wall: 94497.9, 0.00958648/step, 4.16479 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48436000 1882.1800 10404.0414 6946.0915 101.0020 -81460.5564 660.5987 0.0000 0.0000 24478.2677 -36988.3751 311.0730 -61466.6428 -36819.4544 309.6252 148.0101 154.2962 350740.6128 -2.4478 -2.6596 LDB: ============= START OF LOAD BALANCING ============== 94501.1 LDB: ============== END OF LOAD BALANCING =============== 94501.1 LDB: =============== DONE WITH MIGRATION ================ 94501.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94501.5 LDB: Largest compute 107 load 0.047164 is 14.3% of average load 0.329889 LDB: Average compute 0.012455 is 3.8% of average load 0.329889 LDB: TIME 94501.5 LOAD: AVG 0.329889 MAX 0.354518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94501.5 LOAD: AVG 0.329889 MAX 0.354518 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94501.5 LOAD: AVG 0.329889 MAX 0.347704 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94501.5 LDB: =============== DONE WITH MIGRATION ================ 94501.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48436500 70.0434 -40.6773 297.826 -40.6773 -318.48 -396.193 297.826 -396.193 327.989 GPRESSURE: 48436500 41.0799 -141.579 295.965 -185.189 -111.308 -282.602 113.81 -387.928 250.043 PRESSAVG: 48436500 -18.6476 -50.4536 -58.6167 -50.4536 39.4572 6.79064 -58.6167 6.79064 -32.8812 GPRESSAVG: 48436500 -19.673 -49.4031 -56.8485 -51.4724 36.9447 6.78221 -59.2098 6.96352 -30.5818 TIMING: 48436500 CPU: 94502.8, 0.00970484/step Wall: 94502.8, 0.00970484/step, 4.21486 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48436500 1909.2104 10351.6059 6978.5586 94.1803 -81130.1677 429.7000 0.0000 0.0000 24544.5794 -36822.3331 311.9157 -61366.9126 -36632.3565 311.0743 26.5176 59.9383 350338.2703 -4.0239 -4.4367 PRESSURE: 48437000 -89.6653 327.161 -209.285 327.161 501.016 -178.412 -209.285 -178.412 -127.644 GPRESSURE: 48437000 22.2139 400.181 -239.793 388.338 425.373 -210.525 -281.186 -128.8 -87.4562 PRESSAVG: 48437000 4.8234 16.673 -40.9652 16.673 29.6194 3.57611 -40.9652 3.57611 -24.1499 GPRESSAVG: 48437000 4.7132 16.2457 -38.8225 16.844 31.4651 2.60575 -40.4342 2.54544 -23.1656 TIMING: 48437000 CPU: 94507.6, 0.0096632/step Wall: 94507.6, 0.0096632/step, 4.19544 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48437000 1927.6313 10507.5422 6916.5305 88.2651 -81327.0464 580.9340 0.0000 0.0000 24624.6591 -36681.4842 312.9334 -61306.1433 -36515.2940 311.7779 94.5688 120.0436 350446.4058 3.4309 4.3376 PRESSURE: 48437500 -41.601 -46.4889 410.832 -46.4889 -354.619 371.603 410.832 371.603 47.1007 GPRESSURE: 48437500 35.8659 61.8353 388.628 -86.1651 -302.565 310.535 291.284 395.936 -23.1838 PRESSAVG: 48437500 -39.4955 -61.0273 1.56939 -61.0273 -18.863 79.3043 1.56939 79.3043 4.49996 GPRESSAVG: 48437500 -38.1493 -60.6578 0.69018 -62.6921 -17.9987 77.9684 1.42966 80.7986 4.02703 TIMING: 48437500 CPU: 94512.4, 0.00965114/step Wall: 94512.4, 0.00965114/step, 4.18886 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48437500 1906.1659 10502.1616 6877.5795 100.5006 -81351.2720 535.3082 0.0000 0.0000 24445.9454 -36983.6107 310.6623 -61429.5561 -36808.7857 312.5100 -116.3731 -96.6276 350873.0485 -17.9529 -17.3737 LDB: ============= START OF LOAD BALANCING ============== 94516.5 LDB: ============== END OF LOAD BALANCING =============== 94516.5 LDB: =============== DONE WITH MIGRATION ================ 94516.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94516.9 LDB: Largest compute 132 load 0.045123 is 13.6% of average load 0.331761 LDB: Average compute 0.012484 is 3.8% of average load 0.331761 LDB: TIME 94516.9 LOAD: AVG 0.331761 MAX 0.363803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94516.9 LOAD: AVG 0.331761 MAX 0.363803 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94516.9 LOAD: AVG 0.331761 MAX 0.351251 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94516.9 LDB: =============== DONE WITH MIGRATION ================ 94516.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48438000 -498.326 127.832 -236.757 127.832 -606.504 -299.33 -236.757 -299.33 -26.6584 GPRESSURE: 48438000 -467.068 66.897 -89.2452 107.636 -589.657 -249.535 -156.106 2.27531 13.2661 PRESSAVG: 48438000 -53.3158 7.63163 -2.52677 7.63163 45.1822 19.8575 -2.52677 19.8575 -9.64367 GPRESSAVG: 48438000 -52.523 8.82485 -2.41714 7.61541 44.6645 19.0361 -2.34311 22.0674 -8.73718 TIMING: 48438000 CPU: 94517.3, 0.0096923/step Wall: 94517.3, 0.0096923/step, 4.20538 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48438000 1932.5155 10624.7689 6883.7245 87.0108 -81204.6146 405.2957 0.0000 0.0000 24292.0377 -36979.2614 308.7064 -61271.2991 -36802.6566 310.8366 -377.1627 -347.8195 350983.7818 -5.9258 -5.5319 PRESSURE: 48438500 220.418 -281.474 -65.7559 -281.474 117.492 -107.699 -65.7559 -107.699 -473.618 GPRESSURE: 48438500 81.1512 -266.716 -117.321 -263.939 141.843 -61.276 -301.133 29.611 -285.353 PRESSAVG: 48438500 -46.9567 -3.90188 23.2028 -3.90188 47.3791 31.7982 23.2028 31.7982 16.6408 GPRESSAVG: 48438500 -46.3475 -4.24436 22.2953 -1.88456 47.9563 32.0798 23.65 31.1212 17.1449 TIMING: 48438500 CPU: 94522.1, 0.0096248/step Wall: 94522.1, 0.0096248/step, 4.17476 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48438500 1932.1851 10362.3436 6896.2266 88.3984 -81485.1108 646.5748 0.0000 0.0000 24448.2145 -37111.1678 310.6911 -61559.3823 -36937.1228 310.4978 -45.2360 -20.7860 350703.0074 5.6877 6.2512 PRESSURE: 48439000 436.517 -245.042 59.3961 -245.042 720.861 499.535 59.3961 499.535 70.7613 GPRESSURE: 48439000 408.726 -338.791 172.191 -160.654 824.338 612.887 93.6345 498.525 61.6415 PRESSAVG: 48439000 55.7295 -9.32948 24.0569 -9.32948 -17.2317 81.7668 24.0569 81.7668 14.291 GPRESSAVG: 48439000 57.8389 -9.46067 24.122 -11.7811 -19.0221 81.5125 24.7415 80.5378 15.1697 TIMING: 48439000 CPU: 94527, 0.00973459/step Wall: 94527, 0.00973459/step, 4.22102 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48439000 1880.3867 10460.2986 6908.9642 88.4765 -81460.2701 649.2358 0.0000 0.0000 24559.1311 -36913.7771 312.1006 -61472.9083 -36734.7709 311.0680 409.3799 431.5686 348640.4450 17.5963 17.9955 LDB: ============= START OF LOAD BALANCING ============== 94532.1 LDB: ============== END OF LOAD BALANCING =============== 94532.1 LDB: =============== DONE WITH MIGRATION ================ 94532.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94532.4 LDB: Largest compute 100 load 0.044402 is 13.4% of average load 0.331264 LDB: Average compute 0.012520 is 3.8% of average load 0.331264 LDB: TIME 94532.4 LOAD: AVG 0.331264 MAX 0.352547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94532.5 LOAD: AVG 0.331264 MAX 0.352547 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94532.5 LOAD: AVG 0.331264 MAX 0.349459 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94532.5 LDB: =============== DONE WITH MIGRATION ================ 94532.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48439500 -306.248 136.496 -79.1567 136.496 -53.0216 -59.4359 -79.1567 -59.4359 -120.683 GPRESSURE: 48439500 -280.557 153.283 62.3131 56.2294 39.4196 51.0376 71.9959 -78.0066 -153.405 PRESSAVG: 48439500 -2.52727 26.8201 -16.0003 26.8201 6.03106 -24.2766 -16.0003 -24.2766 -39.4778 GPRESSAVG: 48439500 -5.25466 26.5429 -17.7407 25.4128 6.80383 -24.3304 -16.0307 -23.8905 -39.9138 TIMING: 48439500 CPU: 94531.8, 0.00969944/step Wall: 94531.8, 0.00969944/step, 4.20444 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48439500 1909.4585 10307.5654 6887.8342 103.2228 -81330.6326 640.6165 0.0000 0.0000 24491.4148 -36990.5204 311.2401 -61481.9352 -36805.3281 310.2544 -159.9843 -131.5141 348840.9052 -11.9913 -12.7882 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 -526.129 6.43933 212.402 6.43933 -609.591 95.4017 212.402 95.4017 -581.939 GPRESSURE: 48440000 -446.016 151.158 289.492 106.136 -539.411 -40.3245 310.505 383.473 -629.135 PRESSAVG: 48440000 83.4434 22.0315 42.9434 22.0315 -38.82 31.4178 42.9434 31.4178 -10.2822 GPRESSAVG: 48440000 85.4068 21.0856 43.4821 22.3601 -40.7568 29.6432 43.0974 31.8779 -10.5688 TIMING: 48440000 CPU: 94536.7, 0.00971741/step Wall: 94536.7, 0.00971741/step, 4.21088 hours remaining, 3952.265625 MB of memory 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 1940.5858 10476.8575 6908.4224 89.8760 -81549.5245 510.6463 0.0000 0.0000 24460.9029 -37162.2335 310.8523 -61623.1364 -36987.7869 310.1602 -572.5530 -538.1873 350123.4297 11.4471 11.3604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48440000 PRESSURE: 48440500 298.327 -167.841 -84.0673 -167.841 -285.009 -192.948 -84.0673 -192.948 230.05 GPRESSURE: 48440500 365.263 -258.003 -48.0018 -206.941 -245.695 -78.6819 70.5102 -220.867 232.891 PRESSAVG: 48440500 -5.11814 0.261398 30.8837 0.261398 28.536 -24.5991 30.8837 -24.5991 -8.92176 GPRESSAVG: 48440500 -4.00991 0.519403 32.3607 0.795137 27.5803 -24.0721 29.935 -22.7642 -7.6736 TIMING: 48440500 CPU: 94541.5, 0.00973252/step Wall: 94541.5, 0.00973252/step, 4.21607 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48440500 1845.0664 10536.3552 6912.5598 83.6767 -81449.8139 619.4465 0.0000 0.0000 24312.3489 -37140.3604 308.9645 -61452.7093 -36968.3377 310.6203 81.1229 117.4865 350204.9656 4.8320 5.2989 LDB: ============= START OF LOAD BALANCING ============== 94547.6 LDB: ============== END OF LOAD BALANCING =============== 94547.6 LDB: =============== DONE WITH MIGRATION ================ 94547.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94548 LDB: Largest compute 100 load 0.046533 is 14.1% of average load 0.330171 LDB: Average compute 0.012453 is 3.8% of average load 0.330171 LDB: TIME 94548 LOAD: AVG 0.330171 MAX 0.352041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94548 LOAD: AVG 0.330171 MAX 0.352041 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94548 LOAD: AVG 0.330171 MAX 0.349507 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94548 LDB: =============== DONE WITH MIGRATION ================ 94548 Info: useSync: 1 useProxySync: 0 PRESSURE: 48441000 -131.365 377.306 213.941 377.306 492.173 -18.1557 213.941 -18.1557 -183.781 GPRESSURE: 48441000 -30.6825 264.202 180.561 310.08 504.553 -18.4537 231.524 9.42282 -158.864 PRESSAVG: 48441000 25.7981 -33.7478 -7.6545 -33.7478 28.8235 -6.561 -7.6545 -6.561 -2.97614 GPRESSAVG: 48441000 27.3441 -33.5905 -9.72008 -34.0203 29.0988 -4.9161 -8.09485 -8.49226 -3.81202 TIMING: 48441000 CPU: 94546.4, 0.00979788/step Wall: 94546.4, 0.00979788/step, 4.24303 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48441000 1917.3037 10368.6409 6893.9407 99.1346 -81695.1624 725.1823 0.0000 0.0000 24361.4676 -37329.4927 309.5887 -61690.9603 -37140.4589 310.2829 59.0090 105.0021 349765.7022 17.2152 17.5436 PRESSURE: 48441500 -92.9114 270.599 314.685 270.599 205.746 -54.1104 314.685 -54.1104 16.9809 GPRESSURE: 48441500 -154.14 313.162 320.674 315.367 261.873 -102.349 159.774 38.8562 40.1802 PRESSAVG: 48441500 23.886 -22.2186 63.78 -22.2186 14.239 18.1101 63.78 18.1101 -12.4 GPRESSAVG: 48441500 24.3752 -23.6918 64.3082 -21.6387 14.6636 19.4016 63.2985 18.876 -10.9745 TIMING: 48441500 CPU: 94551.3, 0.00965504/step Wall: 94551.3, 0.00965504/step, 4.17983 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48441500 1861.9291 10354.1347 6841.3548 95.5956 -81640.3381 846.6083 0.0000 0.0000 24318.9487 -37321.7669 309.0484 -61640.7156 -37145.5174 309.0260 43.2717 49.3044 351168.7029 8.5750 9.3548 PRESSURE: 48442000 -107.412 11.1593 -44.3093 11.1593 113.289 231.665 -44.3093 231.665 813.283 GPRESSURE: 48442000 -10.8943 91.2934 -60.4395 96.7337 116.495 130.119 -28.1558 355.524 751.215 PRESSAVG: 48442000 -48.1326 3.99871 77.5183 3.99871 44.147 0.424494 77.5183 0.424494 1.21034 GPRESSAVG: 48442000 -47.9973 4.38877 77.0811 3.56938 44.3302 -0.754066 75.8317 1.5184 1.61642 TIMING: 48442000 CPU: 94556.1, 0.00967342/step Wall: 94556.1, 0.00967343/step, 4.18644 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48442000 1896.6422 10377.8924 6871.8885 83.1899 -81777.6440 748.6529 0.0000 0.0000 24430.9987 -37368.3794 310.4723 -61799.3781 -37195.4682 309.1884 273.0532 285.6052 350620.1445 -0.9251 -0.6836 PRESSURE: 48442500 -32.0751 -18.4256 -89.0754 -18.4256 -255.049 37.0569 -89.0754 37.0569 -226.614 GPRESSURE: 48442500 -139.505 -119.753 -71.9722 -173.288 -183.74 -88.2308 60.4484 246.448 -98.4992 PRESSAVG: 48442500 -1.82855 3.12777 58.5095 3.12777 14.3837 1.83007 58.5095 1.83007 -10.4754 GPRESSAVG: 48442500 -2.33324 1.5306 58.3072 1.14808 13.7962 1.23224 57.9715 1.70707 -10.4987 TIMING: 48442500 CPU: 94560.9, 0.00970105/step Wall: 94560.9, 0.00970105/step, 4.19705 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48442500 1904.5572 10361.2435 6892.5745 93.2009 -81261.3610 531.9869 0.0000 0.0000 24243.2823 -37234.5157 308.0868 -61477.7980 -37057.6171 308.7119 -171.2464 -140.5814 351070.2012 0.6933 0.3214 LDB: ============= START OF LOAD BALANCING ============== 94563.1 LDB: ============== END OF LOAD BALANCING =============== 94563.1 LDB: =============== DONE WITH MIGRATION ================ 94563.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94563.5 LDB: Largest compute 2612 load 0.045328 is 13.8% of average load 0.329091 LDB: Average compute 0.012427 is 3.8% of average load 0.329091 LDB: TIME 94563.5 LOAD: AVG 0.329091 MAX 0.357795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94563.5 LOAD: AVG 0.329091 MAX 0.357795 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94563.5 LOAD: AVG 0.329091 MAX 0.347228 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94563.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94563.5 PRESSURE: 48443000 -67.1664 167.114 520.744 167.114 -234.276 -201.835 520.744 -201.835 -400.022 GPRESSURE: 48443000 -161.965 -50.4789 391.03 247.482 -226.394 -25.334 519.075 -15.7887 -319.308 PRESSAVG: 48443000 -30.2367 -33.7794 30.2437 -33.7794 27.1839 -42.5136 30.2437 -42.5136 -28.9185 GPRESSAVG: 48443000 -29.7943 -33.1543 29.6935 -32.0037 25.9844 -43.3616 30.8785 -42.3033 -28.5111 TIMING: 48443000 CPU: 94565.8, 0.00968901/step Wall: 94565.8, 0.00968901/step, 4.1905 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48443000 1867.4597 10319.5352 6865.8423 97.8343 -81330.3350 411.0646 0.0000 0.0000 24253.4666 -37515.1323 308.2162 -61768.5989 -37342.3343 308.4247 -233.8215 -235.8890 349974.8194 -10.6571 -10.7737 PRESSURE: 48443500 401.011 241.937 -151.29 241.937 -97.0813 161.77 -151.29 161.77 -12.8923 GPRESSURE: 48443500 299.766 92.901 -29.7219 289.402 -74.4156 189.753 -162.018 251.516 105.43 PRESSAVG: 48443500 -40.555 20.2609 22.8519 20.2609 50.0086 16.9664 22.8519 16.9664 -7.65919 GPRESSAVG: 48443500 -41.4394 20.2571 23.2853 19.4044 49.4136 18.0296 22.6093 17.9507 -6.84915 TIMING: 48443500 CPU: 94570.6, 0.0096655/step Wall: 94570.6, 0.0096655/step, 4.17898 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48443500 1938.8019 10437.3709 6880.8331 88.2471 -81668.5225 619.7085 0.0000 0.0000 24390.2608 -37313.3000 309.9546 -61703.5608 -37139.8131 309.2179 97.0123 110.2602 349916.7180 0.5981 0.3750 PRESSURE: 48444000 -542.175 13.1057 18.7493 13.1057 620.544 -33.7759 18.7493 -33.7759 118.742 GPRESSURE: 48444000 -341.869 -16.8005 176.644 21.2231 576.282 -121.901 64.2735 189.627 56.5842 PRESSAVG: 48444000 -7.44804 10.498 -15.5871 10.498 13.9409 46.8483 -15.5871 46.8483 30.4352 GPRESSAVG: 48444000 -5.59537 11.7501 -16.5077 10.7629 13.3896 46.0843 -13.2477 50.014 29.5332 TIMING: 48444000 CPU: 94575.5, 0.00974833/step Wall: 94575.5, 0.00974833/step, 4.21344 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48444000 1881.6726 10334.6542 6937.7071 100.4055 -81543.0709 769.2807 0.0000 0.0000 24297.1670 -37222.1838 308.7716 -61519.3508 -37041.4813 309.6777 65.7035 96.9990 350677.8836 12.3093 12.4425 LDB: ============= START OF LOAD BALANCING ============== 94578.7 LDB: ============== END OF LOAD BALANCING =============== 94578.7 LDB: =============== DONE WITH MIGRATION ================ 94578.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94579 LDB: Largest compute 2503 load 0.044209 is 13.4% of average load 0.329878 LDB: Average compute 0.012436 is 3.8% of average load 0.329878 LDB: TIME 94579 LOAD: AVG 0.329878 MAX 0.362349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94579 LOAD: AVG 0.329878 MAX 0.362349 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94579 LOAD: AVG 0.329878 MAX 0.349499 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94579 LDB: =============== DONE WITH MIGRATION ================ 94579.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48444500 -582.654 -2.17325 -73.8489 -2.17325 -306.922 35.447 -73.8489 35.447 -35.797 GPRESSURE: 48444500 -490.317 131.604 -215.456 6.30561 -273.11 36.0667 -133.443 159.015 -96.0061 PRESSAVG: 48444500 -39.6395 8.29381 -16.9853 8.29381 53.9676 67.3546 -16.9853 67.3546 8.63275 GPRESSAVG: 48444500 -39.0614 6.76112 -17.8313 8.34763 51.9101 68.7787 -16.0815 65.5349 8.59411 TIMING: 48444500 CPU: 94580.3, 0.00966905/step Wall: 94580.3, 0.00966905/step, 4.17784 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48444500 1951.1137 10382.6973 6901.5348 89.3138 -81289.7372 649.7977 0.0000 0.0000 24678.5172 -36636.7628 313.6178 -61315.2799 -36462.9734 310.7006 -308.4579 -286.4776 350637.6189 7.6536 7.1476 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 26.3617 248.343 2.26003 248.343 -310.069 106.349 2.26003 106.349 -301.719 GPRESSURE: 48445000 151.797 230.913 35.8118 158.122 -245.956 127.598 41.1834 -28.8133 -414.223 PRESSAVG: 48445000 -40.625 58.0165 -32.9875 58.0165 -15.0759 -10.6377 -32.9875 -10.6377 5.88592 GPRESSAVG: 48445000 -41.4328 57.6442 -33.4063 57.5662 -14.1144 -10.7835 -34.3263 -11.379 7.54818 TIMING: 48445000 CPU: 94585.2, 0.00974563/step Wall: 94585.2, 0.00974564/step, 4.20957 hours remaining, 3952.265625 MB of memory 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 1944.8022 10488.1395 6935.9815 88.7584 -81396.6493 612.7673 0.0000 0.0000 24498.5496 -36827.6507 311.3308 -61326.2003 -36656.3299 311.1037 -195.1421 -169.4608 350238.2946 -16.6050 -15.9997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48445000 PRESSURE: 48445500 -148.232 -4.99878 -83.848 -4.99878 284.716 -287.719 -83.848 -287.719 -275.691 GPRESSURE: 48445500 -207.83 -62.4705 -264.633 -55.444 347.84 -338.298 38.1896 -135.784 -301.32 PRESSAVG: 48445500 -3.88397 -2.57539 50.8747 -2.57539 -0.417965 -58.6195 50.8747 -58.6195 -12.7591 GPRESSAVG: 48445500 -4.71929 -1.83397 49.7822 -3.39672 -0.615267 -59.0901 50.0734 -58.6468 -13.2572 TIMING: 48445500 CPU: 94590.1, 0.00972355/step Wall: 94590.1, 0.00972355/step, 4.19868 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48445500 1942.3230 10386.1613 6878.6359 88.1091 -81637.7163 674.4759 0.0000 0.0000 24517.7491 -37150.2619 311.5747 -61668.0110 -36974.4895 311.4562 -46.4022 -53.7703 349929.9104 -5.6870 -6.1972 LDB: ============= START OF LOAD BALANCING ============== 94594.2 LDB: ============== END OF LOAD BALANCING =============== 94594.2 LDB: =============== DONE WITH MIGRATION ================ 94594.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94594.6 LDB: Largest compute 2528 load 0.045049 is 13.6% of average load 0.330726 LDB: Average compute 0.012431 is 3.8% of average load 0.330726 LDB: TIME 94594.6 LOAD: AVG 0.330726 MAX 0.351169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94594.6 LOAD: AVG 0.330726 MAX 0.351169 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94594.6 LOAD: AVG 0.330726 MAX 0.348981 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94594.6 LDB: =============== DONE WITH MIGRATION ================ 94594.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48446000 120.79 209.901 -81.6015 209.901 140.132 201.562 -81.6015 201.562 123.085 GPRESSURE: 48446000 47.1526 105.195 -68.5138 82.8778 423.004 82.3125 184.089 204.665 3.18231 PRESSAVG: 48446000 -26.5039 -34.0492 7.64864 -34.0492 -11.687 63.9253 7.64864 63.9253 29.3524 GPRESSAVG: 48446000 -27.6153 -34.4078 9.68561 -33.8339 -9.25331 65.7609 9.09752 65.004 29.1263 TIMING: 48446000 CPU: 94594.9, 0.00973356/step Wall: 94594.9, 0.00973356/step, 4.20165 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48446000 1934.9133 10472.8436 6922.4908 100.7991 -81894.6658 875.5625 0.0000 0.0000 24563.6439 -37024.4127 312.1580 -61588.0566 -36848.4127 311.0890 128.0027 157.7797 349278.3686 -2.9462 -2.5808 PRESSURE: 48446500 228.475 145.118 102.619 145.118 -70.1171 6.87668 102.619 6.87668 -272.11 GPRESSURE: 48446500 231.416 -9.25344 147.946 34.5135 3.99266 0.23686 121.377 97.0065 -235.904 PRESSAVG: 48446500 -18.4407 -10.0638 15.2256 -10.0638 27.5995 10.1256 15.2256 10.1256 -5.02785 GPRESSAVG: 48446500 -18.5629 -9.84444 13.5466 -11.1536 27.1966 8.9556 14.6804 12.3955 -4.32125 TIMING: 48446500 CPU: 94599.8, 0.00971908/step Wall: 94599.8, 0.00971908/step, 4.19405 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48446500 1936.2823 10344.7633 6885.1169 90.0676 -81546.3881 630.9004 0.0000 0.0000 24457.0667 -37202.1911 310.8036 -61659.2577 -37024.1699 310.5257 -37.9174 -0.1650 349106.6313 1.3770 1.4375 PRESSURE: 48447000 -327.369 326.06 319.604 326.06 -355.669 251.651 319.604 251.651 -241.681 GPRESSURE: 48447000 -388.717 379.255 249.304 322.676 -310.687 202.641 241.814 335.104 -90.8087 PRESSAVG: 48447000 49.3585 -28.2153 59.1194 -28.2153 -28.2284 10.2235 59.1194 10.2235 5.07302 GPRESSAVG: 48447000 49.1462 -26.9403 58.4437 -29.5366 -27.7853 11.6498 58.0021 8.56155 2.471 TIMING: 48447000 CPU: 94604.7, 0.00972305/step Wall: 94604.7, 0.00972305/step, 4.19441 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48447000 1883.5362 10535.6473 6926.6289 87.6614 -81500.1962 565.4450 0.0000 0.0000 24503.5975 -36997.6798 311.3949 -61501.2773 -36817.4260 309.9953 -308.2395 -263.4042 349792.7431 8.7344 7.9440 LDB: ============= START OF LOAD BALANCING ============== 94609.8 LDB: ============== END OF LOAD BALANCING =============== 94609.8 LDB: =============== DONE WITH MIGRATION ================ 94609.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94610.2 LDB: Largest compute 2547 load 0.043452 is 13.1% of average load 0.330547 LDB: Average compute 0.012497 is 3.8% of average load 0.330547 LDB: TIME 94610.2 LOAD: AVG 0.330547 MAX 0.35135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94610.2 LOAD: AVG 0.330547 MAX 0.35135 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94610.2 LOAD: AVG 0.330547 MAX 0.350007 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94610.2 LDB: =============== DONE WITH MIGRATION ================ 94610.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48447500 -241.562 -250.02 140.4 -250.02 -188.823 170.342 140.4 170.342 -139.314 GPRESSURE: 48447500 -231.786 -69.2575 150.179 -135.826 -69.7529 167.863 113.312 138.881 -117.81 PRESSAVG: 48447500 14.4546 -29.9213 56.3066 -29.9213 -2.39702 20.8549 56.3066 20.8549 0.445095 GPRESSAVG: 48447500 15.1117 -29.2731 54.1432 -29.1412 -3.55962 20.5545 58.5725 20.023 -0.337256 TIMING: 48447500 CPU: 94609.5, 0.0097305/step Wall: 94609.5, 0.0097305/step, 4.19628 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48447500 1873.3257 10439.7907 6920.3376 85.5291 -81324.3510 490.0034 0.0000 0.0000 24317.5845 -37197.7799 309.0310 -61515.3644 -37020.3206 309.9373 -189.8996 -139.7828 349237.6945 4.1675 3.7383 PRESSURE: 48448000 213.869 71.479 -147.28 71.479 -436.9 -159.028 -147.28 -159.028 369.163 GPRESSURE: 48448000 276.866 127.046 -120.506 -43.2457 -437.824 -44.7726 -194.02 -46.2813 414.106 PRESSAVG: 48448000 18.7568 2.42374 29.2605 2.42374 -38.9942 -1.36562 29.2605 -1.36562 -30.5849 GPRESSAVG: 48448000 18.5771 0.938933 29.2506 0.412123 -38.7492 -1.70869 29.5689 -0.785303 -30.3934 TIMING: 48448000 CPU: 94614.3, 0.0096412/step Wall: 94614.3, 0.0096412/step, 4.15643 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48448000 1887.7612 10470.2790 6890.9665 94.2725 -81223.9565 473.2585 0.0000 0.0000 24492.2210 -36915.1978 311.2503 -61407.4188 -36730.0403 310.2279 48.7108 84.3825 350952.7825 -16.9408 -16.8552 PRESSURE: 48448500 -529.686 121.042 42.622 121.042 389.105 -10.023 42.622 -10.023 -358.526 GPRESSURE: 48448500 -585.374 274.685 186.626 141.607 369.436 -70.5431 184.856 -118.49 -183.669 PRESSAVG: 48448500 -15.076 -2.23142 55.1417 -2.23142 10.9058 -2.55053 55.1417 -2.55053 3.14954 GPRESSAVG: 48448500 -14.7521 -1.34882 54.1955 -0.850338 9.855 -2.64609 52.7694 -2.31762 3.04338 TIMING: 48448500 CPU: 94619.2, 0.0096462/step Wall: 94619.2, 0.00964619/step, 4.15724 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48448500 1847.3098 10352.8639 6901.7707 95.5762 -81312.9748 556.4631 0.0000 0.0000 24296.9201 -37262.0709 308.7684 -61558.9910 -37084.6384 310.6531 -166.3691 -133.2022 349770.5085 -0.3402 -0.6179 LDB: ============= START OF LOAD BALANCING ============== 94625.2 LDB: ============== END OF LOAD BALANCING =============== 94625.2 LDB: =============== DONE WITH MIGRATION ================ 94625.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94625.6 LDB: Largest compute 100 load 0.046153 is 14.0% of average load 0.330396 LDB: Average compute 0.012443 is 3.8% of average load 0.330396 LDB: TIME 94625.6 LOAD: AVG 0.330396 MAX 0.356705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94625.6 LOAD: AVG 0.330396 MAX 0.356705 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94625.6 LOAD: AVG 0.330396 MAX 0.34983 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94625.6 LDB: =============== DONE WITH MIGRATION ================ 94625.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48449000 -374.399 83.3246 263.683 83.3246 -88.69 -150.369 263.683 -150.369 846.949 GPRESSURE: 48449000 -325.948 33.1634 222.763 21.1064 -51.1593 -124.575 211.959 -67.9113 787.532 PRESSAVG: 48449000 -48.4563 8.70521 24.9111 8.70521 36.7019 -25.1539 24.9111 -25.1539 -3.26186 GPRESSAVG: 48449000 -47.9069 9.29947 24.4874 10.3924 37.0502 -22.9398 24.5617 -25.3668 -0.806556 TIMING: 48449000 CPU: 94624, 0.00973137/step Wall: 94624, 0.00973138/step, 4.1926 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48449000 1912.7626 10406.4965 6891.4988 92.0567 -81481.4664 575.1825 0.0000 0.0000 24503.2331 -37100.2362 311.3903 -61603.4693 -36927.3362 309.6090 127.9534 136.8085 349491.7477 -5.0054 -3.8878 PRESSURE: 48449500 -287.265 -246.285 -318.034 -246.285 -313.632 -178.467 -318.034 -178.467 304.498 GPRESSURE: 48449500 -493.958 -228.087 -410.159 -244.632 -29.6402 -101.037 -260.962 -178.518 256.864 PRESSAVG: 48449500 -40.488 7.40846 19.9808 7.40846 87.8349 2.51733 19.9808 2.51733 14.4228 GPRESSAVG: 48449500 -41.0867 4.51159 21.3884 7.13908 90.3885 2.31575 20.4207 4.2003 11.8651 TIMING: 48449500 CPU: 94628.9, 0.00966695/step Wall: 94628.9, 0.00966695/step, 4.1635 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48449500 1864.1055 10452.0054 6926.1298 95.0853 -81397.3070 537.2586 0.0000 0.0000 24261.0669 -37261.6555 308.3128 -61522.7224 -37101.0343 309.6521 -98.7997 -88.9115 350050.7357 20.5899 20.3889 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 56.2255 -356.051 -28.3302 -356.051 42.665 325.08 -28.3302 325.08 -286.127 GPRESSURE: 48450000 73.7054 -241.465 -2.60287 -265.169 135.593 320.405 -181.486 294.188 -413.665 PRESSAVG: 48450000 18.8107 41.6943 -29.0249 41.6943 -1.37042 23.2062 -29.0249 23.2062 -1.19775 GPRESSAVG: 48450000 19.3649 42.5061 -30.9866 38.6905 -4.00751 20.2448 -27.2396 25.0779 -1.30722 TIMING: 48450000 CPU: 94633.7, 0.00975334/step Wall: 94633.7, 0.00975334/step, 4.19936 hours remaining, 3952.265625 MB of memory 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 1907.2676 10372.7092 6922.4695 88.9317 -81445.1666 576.4757 0.0000 0.0000 24436.7350 -37140.5779 310.5452 -61577.3129 -36953.0385 309.6290 -62.4120 -68.1222 350048.5504 5.4142 4.6834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48450000 PRESSURE: 48450500 -734.074 10.4445 60.5754 10.4445 -701.719 -50.9464 60.5754 -50.9464 -416.903 GPRESSURE: 48450500 -635.483 -274.772 157.155 66.0721 -582.139 -36.3019 140.71 24.5833 -537.664 PRESSAVG: 48450500 -112.084 30.1484 42.2783 30.1484 110.235 -32.4864 42.2783 -32.4864 2.91679 GPRESSAVG: 48450500 -112.303 28.0581 39.7921 29.7243 110.744 -31.5971 42.6653 -30.4149 2.96172 TIMING: 48450500 CPU: 94638.6, 0.00968741/step Wall: 94638.6, 0.00968741/step, 4.16962 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48450500 1892.9954 10460.0331 6865.7249 97.3858 -81225.5430 302.8986 0.0000 0.0000 24385.2060 -37221.2992 309.8904 -61606.5052 -37061.0616 309.3092 -617.5654 -585.0950 349076.3001 0.3562 0.4674 LDB: ============= START OF LOAD BALANCING ============== 94640.8 LDB: ============== END OF LOAD BALANCING =============== 94640.8 LDB: =============== DONE WITH MIGRATION ================ 94640.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94641.2 LDB: Largest compute 2547 load 0.045249 is 13.7% of average load 0.331425 LDB: Average compute 0.012512 is 3.8% of average load 0.331425 LDB: TIME 94641.2 LOAD: AVG 0.331425 MAX 0.365404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94641.2 LOAD: AVG 0.331425 MAX 0.365404 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94641.2 LOAD: AVG 0.331425 MAX 0.350687 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94641.2 LDB: =============== DONE WITH MIGRATION ================ 94641.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48451000 -60.5488 121.264 21.3473 121.264 357.068 129.104 21.3473 129.104 190.906 GPRESSURE: 48451000 -54.7522 39.8038 -123.661 123.694 363.972 128.245 120.654 133.893 244.222 PRESSAVG: 48451000 -44.8948 26.0452 26.3717 26.0452 25.9086 15.7906 26.3717 15.7906 9.52476 GPRESSAVG: 48451000 -44.2146 27.7108 25.0549 24.7286 25.1579 16.2815 24.7296 15.165 12.6375 TIMING: 48451000 CPU: 94643.4, 0.00965944/step Wall: 94643.4, 0.00965944/step, 4.15624 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48451000 1893.5762 10492.1916 6875.8314 76.8473 -81502.3699 685.1456 0.0000 0.0000 24316.2869 -37162.4910 309.0145 -61478.7778 -36992.3080 309.2130 162.4751 184.4807 349797.8432 -3.1538 -2.1397 PRESSURE: 48451500 47.841 -88.9079 -89.3905 -88.9079 -151.638 82.5709 -89.3905 82.5709 -202.177 GPRESSURE: 48451500 49.2639 -51.685 -121.453 -38.3613 -118.199 -26.1434 -250.05 24.9705 -134.002 PRESSAVG: 48451500 -68.6301 46.31 37.5815 46.31 94.0772 113.964 37.5815 113.964 -5.62744 GPRESSAVG: 48451500 -68.8562 46.8751 38.984 47.3192 92.687 113.37 36.2412 115.768 -6.35934 TIMING: 48451500 CPU: 94648.2, 0.00961074/step Wall: 94648.2, 0.00961074/step, 4.13395 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48451500 1844.3134 10469.6137 6871.5475 98.8795 -81335.3840 465.4565 0.0000 0.0000 24379.7365 -37205.8370 309.8209 -61585.5734 -37031.1618 310.2023 -101.9915 -67.6457 350245.0982 6.6066 5.8238 PRESSURE: 48452000 -325.094 207.766 -209.893 207.766 -795.665 -136.786 -209.893 -136.786 143.653 GPRESSURE: 48452000 -277.88 -119.398 -161.168 179.975 -864.936 -84.571 10.5062 71.375 240.556 PRESSAVG: 48452000 -42.9753 67.4077 71.9636 67.4077 68.5332 100.987 71.9636 100.987 17.1426 GPRESSAVG: 48452000 -43.1795 66.4256 71.8953 65.7052 68.2215 101.883 72.898 101.397 16.7794 TIMING: 48452000 CPU: 94653.1, 0.00972047/step Wall: 94653.1, 0.00972047/step, 4.1798 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48452000 1894.7568 10406.4260 6913.6318 91.5576 -81413.0684 448.6467 0.0000 0.0000 24459.0481 -37199.0015 310.8288 -61658.0495 -37018.0975 309.3159 -325.7018 -300.7534 351048.2808 14.2335 13.9405 LDB: ============= START OF LOAD BALANCING ============== 94656.2 LDB: ============== END OF LOAD BALANCING =============== 94656.2 LDB: =============== DONE WITH MIGRATION ================ 94656.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94656.6 LDB: Largest compute 2527 load 0.043992 is 13.4% of average load 0.329250 LDB: Average compute 0.012451 is 3.8% of average load 0.329250 LDB: TIME 94656.6 LOAD: AVG 0.32925 MAX 0.353087 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94656.6 LOAD: AVG 0.32925 MAX 0.353087 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94656.6 LOAD: AVG 0.32925 MAX 0.348658 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94656.6 LDB: =============== DONE WITH MIGRATION ================ 94656.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48452500 673.445 -298.975 -32.8323 -298.975 -231.393 32.392 -32.8323 32.392 -273.67 GPRESSURE: 48452500 420.857 -411.816 -11.2647 -247.808 -7.07457 144.24 -30.6682 45.3797 -190.368 PRESSAVG: 48452500 2.22528 61.9686 14.1263 61.9686 57.9738 -30.9978 14.1263 -30.9978 26.5833 GPRESSAVG: 48452500 3.7987 60.9478 12.7885 63.2633 58.7695 -30.1145 15.5473 -30.9588 26.1135 TIMING: 48452500 CPU: 94657.9, 0.00971791/step Wall: 94657.9, 0.00971791/step, 4.17735 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48452500 1911.2849 10417.1405 6845.5429 94.5930 -81522.8332 697.0422 0.0000 0.0000 24415.3294 -37141.9003 310.2732 -61557.2297 -36965.1142 309.6101 56.1273 74.4714 350260.9080 28.9275 29.5605 PRESSURE: 48453000 209.264 177.002 -62.9372 177.002 -252.118 -242.771 -62.9372 -242.771 -414.232 GPRESSURE: 48453000 77.072 289.488 -130.096 28.5983 -137.788 -195.13 -122.212 -86.5975 -395.62 PRESSAVG: 48453000 -25.9275 -0.433372 45.8184 -0.433372 32.4585 -49.1356 45.8184 -49.1356 7.89507 GPRESSAVG: 48453000 -25.4494 -0.667602 44.8775 -0.335072 31.5149 -48.7839 45.8698 -50.2808 8.29128 TIMING: 48453000 CPU: 94662.7, 0.00960836/step Wall: 94662.7, 0.00960836/step, 4.12892 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48453000 1971.8536 10506.1552 6890.7372 81.1157 -81506.6592 596.9514 0.0000 0.0000 24272.9509 -37186.8952 308.4638 -61459.8461 -37015.3675 308.8463 -152.3622 -152.1120 350206.1532 4.8087 4.7856 PRESSURE: 48453500 -156.706 -65.0398 378.972 -65.0398 243.628 -259.338 378.972 -259.338 54.4095 GPRESSURE: 48453500 -174.513 -221.429 381.473 10.2206 187.633 -240.749 228.166 -289.849 150.337 PRESSAVG: 48453500 44.5313 30.4761 76.8901 30.4761 -4.83923 -8.75286 76.8901 -8.75286 14.9896 GPRESSAVG: 48453500 43.7176 31.2375 75.808 28.8797 -5.11189 -7.32409 76.9159 -7.18764 13.6219 TIMING: 48453500 CPU: 94667.6, 0.00965386/step Wall: 94667.6, 0.00965386/step, 4.14714 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48453500 1855.6533 10345.0795 6890.0863 79.9233 -81333.3927 615.5079 0.0000 0.0000 24455.4118 -37091.7306 310.7826 -61547.1424 -36914.3427 309.6348 47.1106 54.4858 349412.9736 18.2272 17.4092 LDB: ============= START OF LOAD BALANCING ============== 94671.7 LDB: ============== END OF LOAD BALANCING =============== 94671.7 LDB: =============== DONE WITH MIGRATION ================ 94671.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94672.1 LDB: Largest compute 2612 load 0.042818 is 13.0% of average load 0.329697 LDB: Average compute 0.012427 is 3.8% of average load 0.329697 LDB: TIME 94672.1 LOAD: AVG 0.329697 MAX 0.355137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94672.1 LOAD: AVG 0.329697 MAX 0.355137 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94672.1 LOAD: AVG 0.329697 MAX 0.349193 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94672.1 LDB: =============== DONE WITH MIGRATION ================ 94672.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48454000 -237.07 240.733 -252.917 240.733 -138.381 -139.946 -252.917 -139.946 -664.437 GPRESSURE: 48454000 -176.115 122.23 -156.905 165.153 -318.951 -68.1177 -165.167 -27.2447 -551.797 PRESSAVG: 48454000 71.3008 31.723 51.332 31.723 4.42378 -10.9037 51.332 -10.9037 12.8571 GPRESSAVG: 48454000 72.5421 30.5568 49.0246 31.0015 1.70643 -9.56513 50.1204 -10.1757 13.0008 TIMING: 48454000 CPU: 94672.4, 0.00963996/step Wall: 94672.4, 0.00963996/step, 4.13983 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48454000 1929.2108 10455.2438 6881.2759 90.0481 -81355.0910 717.0326 0.0000 0.0000 24422.8071 -36859.4728 310.3682 -61282.2798 -36694.0454 310.5274 -346.6294 -348.9546 351451.4353 29.5272 29.0831 PRESSURE: 48454500 -47.0113 186.747 359.771 186.747 -576.792 39.8336 359.771 39.8336 -588.253 GPRESSURE: 48454500 -148.435 192.006 499.062 136.641 -351.568 85.8262 248.774 164.516 -536.863 PRESSAVG: 48454500 -39.6801 -7.88757 20.8283 -7.88757 -12.506 -44.9408 20.8283 -44.9408 -25.2867 GPRESSAVG: 48454500 -40.0817 -7.29882 21.5412 -6.8951 -11.3937 -45.0737 20.0561 -44.5512 -23.4162 TIMING: 48454500 CPU: 94677.2, 0.0096289/step Wall: 94677.2, 0.0096289/step, 4.13374 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48454500 1884.6516 10491.2070 6936.5981 85.8491 -81116.4870 269.0402 0.0000 0.0000 24392.1507 -37056.9902 309.9786 -61449.1410 -36872.6131 310.4420 -404.0188 -345.6217 350302.6997 -25.8243 -24.9639 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 398.628 37.9626 -67.4754 37.9626 461.793 280.973 -67.4754 280.973 98.7987 GPRESSURE: 48455000 312.971 175.738 -100.6 82.5005 521.841 287.574 171.393 215.655 139.348 PRESSAVG: 48455000 -65.6628 23.1133 5.35924 23.1133 22.5898 -43.9758 5.35924 -43.9758 -1.22366 GPRESSAVG: 48455000 -64.14 22.8989 4.38059 24.657 23.185 -43.5609 6.05413 -42.9313 -0.461487 TIMING: 48455000 CPU: 94682.1, 0.00970262/step Wall: 94682.1, 0.00970262/step, 4.16404 hours remaining, 3952.265625 MB of memory 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 1915.1870 10416.3529 6890.3279 86.4367 -81493.1928 786.5520 0.0000 0.0000 24258.4343 -37139.9020 308.2793 -61398.3363 -36958.8337 309.2642 319.7400 324.7203 350712.9202 -14.7655 -13.8055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48455000 LDB: ============= START OF LOAD BALANCING ============== 94687.1 LDB: ============== END OF LOAD BALANCING =============== 94687.1 LDB: =============== DONE WITH MIGRATION ================ 94687.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94687.5 LDB: Largest compute 2547 load 0.044800 is 13.5% of average load 0.330981 LDB: Average compute 0.012460 is 3.8% of average load 0.330981 LDB: TIME 94687.5 LOAD: AVG 0.330981 MAX 0.367256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94687.5 LOAD: AVG 0.330981 MAX 0.367256 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94687.5 LOAD: AVG 0.330981 MAX 0.350303 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94687.5 LDB: =============== DONE WITH MIGRATION ================ 94687.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48455500 65.6907 -94.5592 -198.584 -94.5592 -7.8026 216.844 -198.584 216.844 -0.712939 GPRESSURE: 48455500 62.4096 19.6703 -272.984 -14.5389 -26.7794 107.757 -133.4 176.504 72.9178 PRESSAVG: 48455500 -76.1452 101.026 16.6332 101.026 33.4922 43.2404 16.6332 43.2404 -1.92508 GPRESSAVG: 48455500 -76.4561 100.455 17.1104 97.8706 33.6578 42.0351 15.1264 43.8262 -0.810942 TIMING: 48455500 CPU: 94686.9, 0.00969131/step Wall: 94686.9, 0.00969131/step, 4.15784 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48455500 1928.8572 10421.5378 6948.5159 77.6252 -81216.3534 462.0284 0.0000 0.0000 24381.1319 -36996.6571 309.8386 -61377.7890 -36822.7262 310.4173 19.0584 36.1826 349826.4484 -14.8594 -14.5364 PRESSURE: 48456000 -114.848 -476.381 -48.9943 -476.381 0.688627 215.768 -48.9943 215.768 -346.401 GPRESSURE: 48456000 -202.746 -385.332 -89.8491 -398.395 18.5655 213.121 -146.577 46.1298 -262.551 PRESSAVG: 48456000 3.53239 13.7674 -37.6497 13.7674 -5.63647 16.0488 -37.6497 16.0488 -6.19683 GPRESSAVG: 48456000 4.22502 14.2926 -35.9621 13.1401 -6.02466 14.3675 -37.0549 15.4789 -5.83363 TIMING: 48456000 CPU: 94691.7, 0.00964707/step Wall: 94691.7, 0.00964707/step, 4.13752 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48456000 1981.8273 10454.7411 6895.6496 86.3511 -81550.7361 650.5150 0.0000 0.0000 24432.7484 -37048.9036 310.4945 -61481.6520 -36867.2380 310.7275 -153.5202 -148.9105 349181.6635 -2.7670 -2.5444 PRESSURE: 48456500 -335.768 -90.4462 -179.287 -90.4462 -575.503 -6.81822 -179.287 -6.81822 -786.156 GPRESSURE: 48456500 -335.437 -202.525 -285.215 54.2432 -407.491 58.3625 -21.2928 -88.7522 -846.625 PRESSAVG: 48456500 37.6832 -5.71223 -43.3229 -5.71223 47.9298 18.7417 -43.3229 18.7417 4.18297 GPRESSAVG: 48456500 36.5379 -5.77338 -45.884 -4.24725 48.3837 22.0149 -42.6756 15.4911 3.80186 TIMING: 48456500 CPU: 94696.5, 0.00961566/step Wall: 94696.5, 0.00961566/step, 4.12271 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48456500 2006.1616 10399.9465 6928.6481 94.3748 -81310.6075 464.9876 0.0000 0.0000 24486.9253 -36929.5635 311.1830 -61416.4889 -36749.5301 310.4967 -565.8090 -529.8509 350562.4989 29.9320 29.5745 LDB: ============= START OF LOAD BALANCING ============== 94702.6 LDB: ============== END OF LOAD BALANCING =============== 94702.6 LDB: =============== DONE WITH MIGRATION ================ 94702.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94702.9 LDB: Largest compute 2547 load 0.047335 is 14.3% of average load 0.331694 LDB: Average compute 0.012447 is 3.8% of average load 0.331694 LDB: TIME 94702.9 LOAD: AVG 0.331694 MAX 0.358184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94702.9 LOAD: AVG 0.331694 MAX 0.358184 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94702.9 LOAD: AVG 0.331694 MAX 0.351053 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94702.9 LDB: =============== DONE WITH MIGRATION ================ 94702.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48457000 -70.5176 -101.383 379.392 -101.383 -110.392 78.1097 379.392 78.1097 279.64 GPRESSURE: 48457000 63.6223 -261.493 228.904 54.4977 -121.085 235.046 202.036 177.448 241.259 PRESSAVG: 48457000 -6.50142 10.9677 -26.1185 10.9677 -24.8504 58.4999 -26.1185 58.4999 8.6468 GPRESSAVG: 48457000 -6.70962 11.2673 -23.9505 10.401 -26.4388 55.5778 -25.6007 60.2867 7.87956 TIMING: 48457000 CPU: 94701.3, 0.00960842/step Wall: 94701.3, 0.00960842/step, 4.11827 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48457000 1916.0937 10555.7253 6971.2079 80.9567 -81448.2444 637.7068 0.0000 0.0000 24433.4086 -36853.1453 310.5029 -61286.5539 -36675.3191 311.4612 32.9102 61.2654 350365.3772 -7.5683 -8.4230 PRESSURE: 48457500 -375.789 182.055 -196.224 182.055 496.549 71.4222 -196.224 71.4222 904.434 GPRESSURE: 48457500 -306.965 146.959 -107.488 154.383 595.951 -49.4323 -388.046 65.5829 792.717 PRESSAVG: 48457500 -0.799623 2.61082 -13.1553 2.61082 4.91222 52.5672 -13.1553 52.5672 12.2333 GPRESSAVG: 48457500 0.088859 0.754001 -11.2098 4.41394 3.68824 52.0852 -12.4375 52.0148 13.4995 TIMING: 48457500 CPU: 94706.2, 0.00964588/step Wall: 94706.2, 0.00964588/step, 4.13299 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48457500 1876.9550 10441.9253 6942.1431 76.7655 -81601.1824 794.6604 0.0000 0.0000 24401.4885 -37067.2446 310.0973 -61468.7331 -36889.4983 310.6915 341.7314 360.5681 350762.8336 5.4486 5.7589 PRESSURE: 48458000 -104.481 -146.953 106.07 -146.953 -232.319 -234.497 106.07 -234.497 -247.764 GPRESSURE: 48458000 -166.061 104.155 285.248 -277.553 -225.983 -287.921 148.307 -326.493 -177.144 PRESSAVG: 48458000 -63.5295 -28.1501 3.59608 -28.1501 57.3435 -4.13428 3.59608 -4.13428 20.3762 GPRESSAVG: 48458000 -63.5381 -25.9108 3.22814 -31.3858 57.7497 -4.31155 3.15483 -4.71547 21.7298 TIMING: 48458000 CPU: 94711, 0.00962623/step Wall: 94711, 0.00962623/step, 4.12323 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48458000 1888.8731 10407.7233 6970.4466 92.4805 -81341.4633 534.6639 0.0000 0.0000 24314.8770 -37132.3989 308.9966 -61447.2759 -36959.0779 309.5348 -194.8548 -189.7295 351381.8089 4.7301 5.3138 PRESSURE: 48458500 -52.4526 -259.423 418.623 -259.423 -107.848 180.827 418.623 180.827 9.58177 GPRESSURE: 48458500 -153.975 -236.464 356.902 -209.922 -118.621 122.473 392.082 18.6434 138.718 PRESSAVG: 48458500 32.0419 18.5363 -27.9397 18.5363 28.1074 -22.6549 -27.9397 -22.6549 -38.7793 GPRESSAVG: 48458500 31.3105 17.9752 -28.6731 20.0818 30.7669 -21.8425 -27.3993 -22.5763 -37.1603 TIMING: 48458500 CPU: 94715.8, 0.00960476/step Wall: 94715.8, 0.00960476/step, 4.11271 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48458500 1926.0728 10460.7482 6912.3363 100.7818 -81463.6756 594.3878 0.0000 0.0000 24374.8797 -37094.4690 309.7591 -61469.3487 -36914.2724 310.4185 -50.2397 -44.6262 351864.8824 7.1233 8.3057 LDB: ============= START OF LOAD BALANCING ============== 94718 LDB: ============== END OF LOAD BALANCING =============== 94718 LDB: =============== DONE WITH MIGRATION ================ 94718 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94718.3 LDB: Largest compute 107 load 0.043448 is 13.2% of average load 0.329082 LDB: Average compute 0.012410 is 3.8% of average load 0.329082 LDB: TIME 94718.3 LOAD: AVG 0.329082 MAX 0.348246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94718.4 LOAD: AVG 0.329082 MAX 0.348246 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94718.4 LOAD: AVG 0.329082 MAX 0.348246 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94718.4 LDB: =============== DONE WITH MIGRATION ================ 94718.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48459000 -229.051 -166.67 64.8491 -166.67 -273.425 -434.815 64.8491 -434.815 -403.228 GPRESSURE: 48459000 -94.5513 -263.191 167.948 -25.1008 -443.822 -334.403 167.043 -346.725 -325.169 PRESSAVG: 48459000 45.0011 43.8853 -18.1704 43.8853 -39.8817 -29.4306 -18.1704 -29.4306 8.60963 GPRESSAVG: 48459000 44.5337 43.142 -17.0676 46.7631 -38.6667 -29.0989 -17.7277 -30.9793 8.50685 TIMING: 48459000 CPU: 94720.6, 0.00969408/step Wall: 94720.6, 0.00969408/step, 4.1496 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48459000 1907.4061 10375.2813 6969.7337 96.0357 -81460.8705 681.2330 0.0000 0.0000 24313.3084 -37117.8724 308.9767 -61431.1808 -36943.3301 309.8240 -301.9016 -287.8474 351803.4633 4.5763 4.7913 PRESSURE: 48459500 130.808 144.777 119.89 144.777 87.1123 -125.507 119.89 -125.507 79.8648 GPRESSURE: 48459500 71.0217 38.9117 26.3484 99.4337 243.676 -20.5908 79.758 -290.468 28.5101 PRESSAVG: 48459500 -61.3144 91.2982 -8.10322 91.2982 -12.6979 -0.968796 -8.10322 -0.968796 21.833 GPRESSAVG: 48459500 -61.4898 89.9185 -8.59552 92.9007 -11.9163 -0.178005 -9.00541 0.332657 20.5939 TIMING: 48459500 CPU: 94725.4, 0.00964917/step Wall: 94725.4, 0.00964917/step, 4.12904 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48459500 1896.0881 10528.2708 6947.4486 96.3055 -81416.8165 640.3943 0.0000 0.0000 24457.6764 -36850.6327 310.8113 -61308.3091 -36672.5760 310.8511 99.2617 114.4025 350917.5413 -17.3931 -17.6041 PRESSURE: 48460000 621.554 90.8738 -187.138 90.8738 826.882 -145.203 -187.138 -145.203 561.604 GPRESSURE: 48460000 622.497 176.234 -295.531 60.5722 797.085 -104.478 -204.391 -187.562 655.56 PRESSAVG: 48460000 18.6303 17.8055 -0.0514322 17.8055 -37.8466 0.638688 -0.0514322 0.638688 6.55042 GPRESSAVG: 48460000 16.7531 20.9217 2.15779 16.3867 -39.747 -0.887912 2.72789 2.55699 7.23528 TIMING: 48460000 CPU: 94730.3, 0.00960403/step Wall: 94730.3, 0.00960403/step, 4.10839 hours remaining, 3952.265625 MB of memory 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 1875.5570 10424.9731 6900.4555 95.1221 -81693.2595 862.6081 0.0000 0.0000 24421.0870 -37113.4567 310.3464 -61534.5436 -36937.0701 310.7956 670.0130 691.7139 349327.9609 -4.2219 -5.2528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48460000 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 LDB: ============= START OF LOAD BALANCING ============== 94733.4 LDB: ============== END OF LOAD BALANCING =============== 94733.4 LDB: =============== DONE WITH MIGRATION ================ 94733.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94733.8 LDB: Largest compute 2503 load 0.045303 is 13.8% of average load 0.329055 LDB: Average compute 0.012441 is 3.8% of average load 0.329055 LDB: TIME 94733.8 LOAD: AVG 0.329055 MAX 0.350993 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94733.8 LOAD: AVG 0.329055 MAX 0.350993 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94733.8 LOAD: AVG 0.329055 MAX 0.34786 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94733.8 LDB: =============== DONE WITH MIGRATION ================ 94733.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48460500 -35.6153 -89.0516 150.086 -89.0516 12.7339 -14.8883 150.086 -14.8883 199.175 GPRESSURE: 48460500 128.121 -129.077 59.1022 -127.7 42.6916 -54.5731 -112.474 -55.4236 147.991 PRESSAVG: 48460500 14.5719 35.2038 -29.8785 35.2038 -32.3613 43.8959 -29.8785 43.8959 -0.212054 GPRESSAVG: 48460500 15.9688 31.9181 -29.3841 36.986 -33.6607 45.5069 -30.1966 44.1242 -0.71713 TIMING: 48460500 CPU: 94735.1, 0.00961518/step Wall: 94735.1, 0.00961518/step, 4.11182 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48460500 1861.3776 10392.0008 6948.3031 98.5333 -81596.3220 611.2276 0.0000 0.0000 24568.8635 -37116.0160 312.2243 -61684.8795 -36935.4791 311.3118 58.7644 106.2679 350227.0155 -6.0005 -6.1363 PRESSURE: 48461000 25.3497 218.638 162.544 218.638 354.758 -160.598 162.544 -160.598 61.0634 GPRESSURE: 48461000 -109.575 216.977 130.147 303.119 572.178 19.3157 71.3471 -138.368 8.20359 PRESSAVG: 48461000 14.8527 45.9183 -96.6075 45.9183 -52.3542 37.7146 -96.6075 37.7146 -1.70446 GPRESSAVG: 48461000 15.6897 47.3404 -96.8033 43.6779 -52.0269 38.4853 -96.22 36.7002 -2.2038 TIMING: 48461000 CPU: 94739.8, 0.0095776/step Wall: 94739.8, 0.0095776/step, 4.09442 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48461000 1845.3925 10359.2811 6908.2477 86.1717 -81697.0450 558.2469 0.0000 0.0000 24527.7568 -37411.9485 311.7019 -61939.7053 -37235.4024 309.6562 147.0569 156.9357 350236.2273 -13.0686 -12.8470 PRESSURE: 48461500 223.374 101.403 86.2519 101.403 -134.095 155.078 86.2519 155.078 -175.197 GPRESSURE: 48461500 78.7884 12.8546 24.9367 66.2439 -28.2983 145.518 289.362 254.666 -68.5671 PRESSAVG: 48461500 -9.86128 46.437 -47.5979 46.437 -3.31353 40.3206 -47.5979 40.3206 -14.4166 GPRESSAVG: 48461500 -10.9133 46.3956 -48.5487 47.0488 -3.72825 39.0637 -46.4947 42.7818 -13.9051 TIMING: 48461500 CPU: 94744.7, 0.00965208/step Wall: 94744.7, 0.00965208/step, 4.12492 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48461500 1950.0729 10454.6069 6910.0296 101.0979 -81641.6039 630.8667 0.0000 0.0000 24378.0587 -37216.8712 309.7995 -61594.9298 -37040.3382 309.6582 -28.6390 -6.0257 350063.3755 -9.1971 -9.5155 LDB: ============= START OF LOAD BALANCING ============== 94748.8 LDB: ============== END OF LOAD BALANCING =============== 94748.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94748.8 LDB: ============= START OF LOAD BALANCING ============== 94749.2 LDB: Largest compute 100 load 0.043185 is 13.1% of average load 0.330647 LDB: Average compute 0.012438 is 3.8% of average load 0.330647 LDB: TIME 94749.2 LOAD: AVG 0.330647 MAX 0.364042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94749.2 LOAD: AVG 0.330647 MAX 0.364042 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94749.2 LOAD: AVG 0.330647 MAX 0.347594 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94749.2 LDB: =============== DONE WITH MIGRATION ================ 94749.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48462000 -403.466 42.6176 156.678 42.6176 228.923 -374.432 156.678 -374.432 -378.342 GPRESSURE: 48462000 -294.165 -85.5198 158.65 104.884 348.03 -326.495 261.661 -264.184 -526.345 PRESSAVG: 48462000 2.07963 34.4752 -5.69073 34.4752 11.398 -1.49904 -5.69073 -1.49904 20.1674 GPRESSAVG: 48462000 3.10865 35.135 -4.82343 35.3871 11.1065 1.22216 -8.5305 -1.64761 18.9418 TIMING: 48462000 CPU: 94749.5, 0.00968734/step Wall: 94749.5, 0.00968734/step, 4.13865 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48462000 1912.8338 10429.9861 6922.2220 97.9229 -81266.0526 497.3976 0.0000 0.0000 24356.0489 -37049.6412 309.5198 -61405.6902 -36875.1825 310.5864 -184.2949 -157.4934 351782.3460 11.2150 11.0523 PRESSURE: 48462500 75.8947 -109.369 -139.376 -109.369 402.911 57.9501 -139.376 57.9501 -605.008 GPRESSURE: 48462500 185.713 38.3342 -28.2092 -115.57 379.768 136.468 -113.144 64.0033 -596.58 PRESSAVG: 48462500 31.0356 0.660398 1.10358 0.660398 16.8421 27.2232 1.10358 27.2232 21.4091 GPRESSAVG: 48462500 29.9731 0.22777 1.34011 -1.25034 18.259 27.4244 0.860704 26.8361 22.4749 TIMING: 48462500 CPU: 94754.3, 0.00962285/step Wall: 94754.3, 0.00962286/step, 4.10976 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48462500 1902.3009 10444.4372 6841.7099 81.1212 -81510.4340 512.1642 0.0000 0.0000 24365.2906 -37363.4100 309.6373 -61728.7006 -37176.2101 309.8461 -42.0675 -10.3662 350026.0937 23.0956 23.5690 PRESSURE: 48463000 -216.528 -326.358 -179.923 -326.358 -248.226 58.8485 -179.923 58.8485 -188.282 GPRESSURE: 48463000 -173.986 -394.053 -198.085 -39.3364 -236.976 80.8224 -282.818 -49.6085 -184.27 PRESSAVG: 48463000 50.1628 26.1827 -36.9778 26.1827 -13.8676 14.4103 -36.9778 14.4103 -6.63389 GPRESSAVG: 48463000 49.6975 25.6145 -37.975 24.765 -14.5181 12.2543 -37.7987 14.7805 -6.93973 TIMING: 48463000 CPU: 94759.2, 0.00968552/step Wall: 94759.2, 0.00968552/step, 4.13518 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48463000 1912.3446 10458.8933 6898.6203 82.3365 -81414.2628 489.7010 0.0000 0.0000 24397.9761 -37174.3910 310.0527 -61572.3671 -37000.3246 309.1584 -217.6786 -198.4106 350528.7852 9.8871 9.4132 LDB: ============= START OF LOAD BALANCING ============== 94764.3 LDB: ============== END OF LOAD BALANCING =============== 94764.3 LDB: =============== DONE WITH MIGRATION ================ 94764.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94764.7 LDB: Largest compute 107 load 0.048186 is 14.6% of average load 0.329489 LDB: Average compute 0.012464 is 3.8% of average load 0.329489 LDB: TIME 94764.7 LOAD: AVG 0.329489 MAX 0.356837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94764.7 LOAD: AVG 0.329489 MAX 0.356837 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94764.7 LOAD: AVG 0.329489 MAX 0.349015 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94764.7 LDB: =============== DONE WITH MIGRATION ================ 94764.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48463500 62.5257 -39.1684 411.529 -39.1684 -615.999 16.5644 411.529 16.5644 634.265 GPRESSURE: 48463500 56.3072 -19.5592 296.161 -3.49216 -400.739 -19.5362 237.224 -92.0317 489.345 PRESSAVG: 48463500 -39.7858 51.029 -12.0197 51.029 0.753215 -59.328 -12.0197 -59.328 12.9816 GPRESSAVG: 48463500 -39.5727 51.2397 -12.8153 52.2344 2.28442 -57.3231 -11.8364 -60.7352 12.8481 TIMING: 48463500 CPU: 94764, 0.00974488/step Wall: 94764, 0.00974488/step, 4.15917 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48463500 1925.1234 10570.2115 6945.3210 95.8942 -81462.0920 591.4537 0.0000 0.0000 24439.6257 -36894.4624 310.5819 -61334.0882 -36714.8977 311.4344 26.9307 48.3044 348707.4195 -8.6837 -8.1467 PRESSURE: 48464000 712.08 100.074 228.13 100.074 198.801 -254.738 228.13 -254.738 340.809 GPRESSURE: 48464000 750.293 182.227 92.5215 8.93677 321.141 -174.855 184.85 -259.641 260.262 PRESSAVG: 48464000 -3.58797 61.571 21.071 61.571 5.56385 10.8437 21.071 10.8437 -8.50452 GPRESSAVG: 48464000 -4.31035 61.4603 20.8654 60.2625 5.78179 9.67587 21.2341 9.90917 -10.2366 TIMING: 48464000 CPU: 94768.9, 0.00969838/step Wall: 94768.9, 0.00969838/step, 4.13797 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48464000 1879.4873 10438.3020 6884.6013 100.7184 -81870.2342 859.9096 0.0000 0.0000 24354.7472 -37352.4686 309.5033 -61707.2157 -37170.2557 310.5769 417.2298 443.8990 349619.2600 -2.1762 -2.9217 PRESSURE: 48464500 -246.797 -99.4906 -344.526 -99.4906 237.802 -58.3085 -344.526 -58.3085 -98.533 GPRESSURE: 48464500 -196.894 -159.092 -389.203 -42.8508 243.451 -114.17 -267.803 -107.159 -78.1356 PRESSAVG: 48464500 -46.7759 35.8604 17.3078 35.8604 -21.5754 -23.8917 17.3078 -23.8917 10.872 GPRESSAVG: 48464500 -46.7082 37.0062 16.8055 36.3564 -21.0611 -24.0709 17.2796 -23.5328 9.81359 TIMING: 48464500 CPU: 94773.7, 0.00966621/step Wall: 94773.7, 0.00966621/step, 4.12291 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48464500 1919.1290 10296.7879 6899.8283 76.8023 -81591.7172 584.5254 0.0000 0.0000 24214.5966 -37600.0477 307.7222 -61814.6444 -37420.6545 308.3602 -35.8427 -10.5263 349860.7698 -19.1597 -19.3186 LDB: ============= START OF LOAD BALANCING ============== 94779.8 LDB: ============== END OF LOAD BALANCING =============== 94779.8 LDB: =============== DONE WITH MIGRATION ================ 94779.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94780.2 LDB: Largest compute 2528 load 0.047226 is 14.3% of average load 0.330061 LDB: Average compute 0.012482 is 3.8% of average load 0.330061 LDB: TIME 94780.2 LOAD: AVG 0.330061 MAX 0.357022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94780.2 LOAD: AVG 0.330061 MAX 0.357022 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94780.2 LOAD: AVG 0.330061 MAX 0.348126 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94780.2 LDB: =============== DONE WITH MIGRATION ================ 94780.2 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 376.028 -101.224 -9.50886 -101.224 377.315 209.977 -9.50886 209.977 291.83 GPRESSURE: 48465000 429.336 -29.2264 53.5095 -105.723 470.414 217.72 29.3455 -85.2361 250.232 PRESSAVG: 48465000 55.9564 44.7222 85.0234 44.7222 -33.03 -47.9493 85.0234 -47.9493 -1.68925 GPRESSAVG: 48465000 55.2777 46.3212 87.3301 43.7882 -33.9644 -47.6681 84.2582 -48.5423 -2.25374 TIMING: 48465000 CPU: 94778.6, 0.00974838/step Wall: 94778.6, 0.00974838/step, 4.1566 hours remaining, 3952.265625 MB of memory 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 1856.6067 10251.8264 6878.3191 100.7730 -81858.5534 728.1238 0.0000 0.0000 24390.9625 -37651.9420 309.9635 -62042.9045 -37465.7968 308.0565 348.3907 383.3274 347655.2187 7.0790 6.3532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48465000 PRESSURE: 48465500 143.877 -35.6701 151.046 -35.6701 -45.6428 371.235 151.046 371.235 -303.275 GPRESSURE: 48465500 192.948 -27.5163 205.684 -10.9361 -194.09 337.863 242.467 457.161 -147.005 PRESSAVG: 48465500 -21.6502 47.8547 9.2325 47.8547 61.4678 -72.2695 9.2325 -72.2695 16.046 GPRESSAVG: 48465500 -21.1498 47.5373 10.2082 46.4683 60.7449 -71.7127 10.9567 -71.9451 16.1842 TIMING: 48465500 CPU: 94783.5, 0.00983752/step Wall: 94783.5, 0.00983752/step, 4.19324 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48465500 1926.5346 10449.0432 6897.8323 97.3652 -81612.9801 430.1811 0.0000 0.0000 24188.7490 -37623.2748 307.3938 -61812.0238 -37443.9585 308.3666 -68.3469 -49.3827 349034.7992 18.6212 18.5931 PRESSURE: 48466000 20.1006 -0.45295 -1.41914 -0.45295 146.383 -73.5308 -1.41914 -73.5308 618.517 GPRESSURE: 48466000 126.328 -21.0116 -61.0868 -10.0886 110.431 -47.713 -109.556 70.042 531.36 PRESSAVG: 48466000 -22.9443 15.3399 -91.4733 15.3399 -4.81398 -13.5069 -91.4733 -13.5069 12.8988 GPRESSAVG: 48466000 -22.9058 13.9703 -93.2353 16.9642 -3.79928 -15.901 -91.1043 -12.1478 13.1429 TIMING: 48466000 CPU: 94788.4, 0.00978899/step Wall: 94788.4, 0.00978899/step, 4.1712 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48466000 1853.0867 10335.9320 6868.8509 86.1713 -81653.0471 536.3425 0.0000 0.0000 24201.9567 -37770.7070 307.5616 -61972.6636 -37593.8658 307.8568 261.6668 256.0397 349016.0799 -4.9532 -4.5207 PRESSURE: 48466500 595.51 -277.631 11.4364 -277.631 133.345 -145.192 11.4364 -145.192 -115.853 GPRESSURE: 48466500 670.831 -341.14 130.57 -251.023 170.344 -109.438 -66.4178 -8.11668 -235.091 PRESSAVG: 48466500 -53.1614 56.6141 -75.9233 56.6141 72.0278 54.5894 -75.9233 54.5894 0.633155 GPRESSAVG: 48466500 -53.4815 58.2844 -77.4577 57.2472 72.3857 57.926 -74.9264 54.286 0.83383 TIMING: 48466500 CPU: 94793.3, 0.00983411/step Wall: 94793.3, 0.0098341/step, 4.18906 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48466500 1861.1087 10423.9344 6946.5606 84.5464 -81607.5879 580.8875 0.0000 0.0000 24124.7216 -37585.8287 306.5801 -61710.5502 -37418.3504 307.8021 204.3340 202.0280 348831.2205 6.4998 6.5793 LDB: ============= START OF LOAD BALANCING ============== 94795.5 LDB: ============== END OF LOAD BALANCING =============== 94795.5 LDB: =============== DONE WITH MIGRATION ================ 94795.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94795.9 LDB: Largest compute 2547 load 0.043900 is 13.3% of average load 0.329979 LDB: Average compute 0.012482 is 3.8% of average load 0.329979 LDB: TIME 94795.9 LOAD: AVG 0.329979 MAX 0.360576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94795.9 LOAD: AVG 0.329979 MAX 0.360576 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94795.9 LOAD: AVG 0.329979 MAX 0.349213 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94795.9 LDB: =============== DONE WITH MIGRATION ================ 94795.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48467000 -385.738 243.726 -43.2222 243.726 109.341 287.188 -43.2222 287.188 -486.914 GPRESSURE: 48467000 -325.707 412.245 -117.509 229.174 89.0771 407.456 -43.3433 342.987 -451.15 PRESSAVG: 48467000 -5.85253 23.7316 -28.1219 23.7316 -42.0117 8.0478 -28.1219 8.0478 -32.3994 GPRESSAVG: 48467000 -5.79411 23.748 -26.6977 24.5394 -42.3637 8.3835 -29.643 10.2727 -32.1858 TIMING: 48467000 CPU: 94798.3, 0.00988324/step Wall: 94798.3, 0.00988324/step, 4.20861 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48467000 1938.0244 10440.6250 6898.7714 93.3983 -81028.1786 247.6445 0.0000 0.0000 24244.9292 -37164.7857 308.1077 -61409.7149 -36993.1850 309.8461 -254.4370 -229.2601 349386.1286 -26.7545 -26.7812 PRESSURE: 48467500 -71.9129 61.9447 -141.739 61.9447 100.743 285.635 -141.739 285.635 -759.406 GPRESSURE: 48467500 18.5895 170.171 -121.451 13.8526 57.3476 410.86 -247.392 170.934 -750.178 PRESSAVG: 48467500 -69.9009 74.8446 -12.3695 74.8446 79.3616 54.0831 -12.3695 54.0831 -1.85624 GPRESSAVG: 48467500 -67.9373 74.2855 -12.5649 73.4387 78.1309 52.6049 -11.8074 56.1849 0.72055 TIMING: 48467500 CPU: 94803.2, 0.00991395/step Wall: 94803.2, 0.00991395/step, 4.22031 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48467500 1872.1231 10357.7129 6850.4385 85.5208 -81130.5882 485.6577 0.0000 0.0000 24553.0237 -36926.1115 312.0230 -61479.1352 -36741.6115 310.1308 -243.5253 -224.7469 351048.2452 2.5348 3.6380 PRESSURE: 48468000 -302.348 -159.765 -142.278 -159.765 -98.3349 60.068 -142.278 60.068 417.963 GPRESSURE: 48468000 -298.652 -213.074 -125.26 -184.942 -59.2629 -75.6673 32.6121 28.9794 524.528 PRESSAVG: 48468000 -57.3669 10.3058 -33.2796 10.3058 114.763 66.2993 -33.2796 66.2993 2.3291 GPRESSAVG: 48468000 -57.2352 10.1613 -33.0629 12.2768 115.557 68.9175 -34.1792 65.8344 3.17281 TIMING: 48468000 CPU: 94808.2, 0.00987041/step Wall: 94808.2, 0.00987041/step, 4.20041 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48468000 1871.6575 10474.2799 6904.7160 84.3079 -81394.9840 468.1217 0.0000 0.0000 24305.2310 -37286.6701 308.8740 -61591.9011 -37117.5320 310.0451 5.7600 55.5377 348983.7407 19.9084 20.4983 LDB: ============= START OF LOAD BALANCING ============== 94811.3 LDB: ============== END OF LOAD BALANCING =============== 94811.3 LDB: =============== DONE WITH MIGRATION ================ 94811.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94811.7 LDB: Largest compute 2528 load 0.048693 is 14.8% of average load 0.328885 LDB: Average compute 0.012459 is 3.8% of average load 0.328885 LDB: TIME 94811.7 LOAD: AVG 0.328885 MAX 0.352521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94811.7 LOAD: AVG 0.328885 MAX 0.352521 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94811.7 LOAD: AVG 0.328885 MAX 0.348071 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94811.7 LDB: =============== DONE WITH MIGRATION ================ 94811.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48468500 309.937 37.2281 -270.22 37.2281 36.7986 102.712 -270.22 102.712 527.701 GPRESSURE: 48468500 257.389 8.88844 -62.6073 57.6575 150.132 189.924 -429.68 167.358 493.953 PRESSAVG: 48468500 -67.1577 20.4291 -33.7961 20.4291 25.3331 8.78532 -33.7961 8.78532 -29.2104 GPRESSAVG: 48468500 -67.3424 22.422 -31.5908 20.2606 25.4499 10.6224 -33.3397 8.84801 -30.4327 TIMING: 48468500 CPU: 94813.1, 0.00986939/step Wall: 94813.1, 0.00986939/step, 4.1986 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48468500 1897.3219 10467.6927 6892.4169 90.5395 -81539.1298 523.4254 0.0000 0.0000 24331.9802 -37335.7533 309.2140 -61667.7335 -37154.6926 309.8932 291.4790 300.4916 350355.5476 -23.6783 -24.1084 PRESSURE: 48469000 -27.9583 241.455 -266.536 241.455 -85.4387 4.76302 -266.536 4.76302 -455.692 GPRESSURE: 48469000 -9.17787 283.376 -289.523 160.085 -92.8222 79.7927 -209.949 5.24922 -411.614 PRESSAVG: 48469000 23.2075 -64.3154 -25.9007 -64.3154 -18.0582 31.6196 -25.9007 31.6196 -10.765 GPRESSAVG: 48469000 24.2229 -64.7811 -29.1012 -65.7079 -17.5046 30.798 -24.3906 31.4631 -11.5511 TIMING: 48469000 CPU: 94818, 0.00975367/step Wall: 94818, 0.00975367/step, 4.14802 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48469000 1933.9041 10376.9982 6913.7270 93.0226 -81708.3884 556.5369 0.0000 0.0000 24400.3596 -37433.8399 310.0829 -61834.1995 -37253.5348 309.6519 -189.6964 -171.2045 349002.2273 -1.8719 -1.6109 PRESSURE: 48469500 -31.7313 90.8924 -67.0734 90.8924 133.946 304.051 -67.0734 304.051 -131.975 GPRESSURE: 48469500 120.431 4.98332 -112.091 104.238 135.988 431.1 35.2539 245.794 -235.467 PRESSAVG: 48469500 -21.6596 -1.4074 -55.9713 -1.4074 -16.7784 -1.59479 -55.9713 -1.59479 31.3083 GPRESSAVG: 48469500 -22.0874 -1.37128 -55.5471 0.936055 -17.2467 -2.32302 -57.1078 -1.15921 33.0306 TIMING: 48469500 CPU: 94822.9, 0.00975062/step Wall: 94822.9, 0.00975062/step, 4.14537 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48469500 1909.7404 10364.5942 6918.1303 103.0057 -81376.2262 532.8749 0.0000 0.0000 24483.3210 -37064.5596 311.1372 -61547.8806 -36881.2210 309.5415 -9.9202 6.9841 349054.7980 -2.3765 -2.1012 LDB: ============= START OF LOAD BALANCING ============== 94827 LDB: ============== END OF LOAD BALANCING =============== 94827 LDB: =============== DONE WITH MIGRATION ================ 94827 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94827.4 LDB: Largest compute 2528 load 0.045905 is 13.8% of average load 0.332119 LDB: Average compute 0.012455 is 3.8% of average load 0.332119 LDB: TIME 94827.4 LOAD: AVG 0.332119 MAX 0.35508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94827.4 LOAD: AVG 0.332119 MAX 0.35508 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94827.4 LOAD: AVG 0.332119 MAX 0.351317 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94827.4 LDB: =============== DONE WITH MIGRATION ================ 94827.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48470000 -309.302 159.43 172.989 159.43 -109.279 -55.1623 172.989 -55.1623 627.792 GPRESSURE: 48470000 -226.246 -46.2836 390.332 58.5334 -59.9114 -122.463 268.368 99.4415 494.172 PRESSAVG: 48470000 -61.0854 42.3842 41.533 42.3842 22.4039 3.57181 41.533 3.57181 22.8268 GPRESSAVG: 48470000 -60.5796 41.9085 42.6892 40.7968 20.8052 2.8159 39.7983 5.45973 23.0649 TIMING: 48470000 CPU: 94827.7, 0.009774/step Wall: 94827.7, 0.00977401/step, 4.15395 hours remaining, 3952.265625 MB of memory 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 1884.6464 10568.1566 6861.5932 81.7112 -81543.2874 636.3262 0.0000 0.0000 24429.2992 -37081.5546 310.4507 -61510.8538 -36897.9444 309.9037 69.7371 69.3381 349777.9984 -5.2849 -5.5698 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 133.304 108.126 -184.256 108.126 -559.353 463.076 -184.256 463.076 517.043 GPRESSURE: 48470500 107.816 217.401 -153.802 124.778 -419.207 367.316 -160.832 332.95 439.881 PRESSAVG: 48470500 -23.8345 -7.57629 -4.78236 -7.57629 52.9411 37.6202 -4.78236 37.6202 9.21169 GPRESSAVG: 48470500 -24.1695 -7.03331 -4.67298 -6.18353 53.1584 37.5349 -2.75106 37.062 8.44245 TIMING: 48470500 CPU: 94832.7, 0.00984987/step Wall: 94832.7, 0.00984987/step, 4.18482 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48470500 1889.9598 10482.9850 6950.0890 78.3542 -81459.5043 553.5794 0.0000 0.0000 24536.5241 -36968.0128 311.8133 -61504.5369 -36790.7334 310.2924 30.3314 42.8300 348758.7398 12.7727 12.4771 PRESSURE: 48471000 136.751 -3.81502 -485.339 -3.81502 297.479 -127.002 -485.339 -127.002 300.136 GPRESSURE: 48471000 93.5758 52.6448 -464.245 -9.61796 408.749 -106.676 -544.832 -86.1605 219.938 PRESSAVG: 48471000 -67.214 38.3753 -11.3868 38.3753 142.546 51.6295 -11.3868 51.6295 -3.55283 GPRESSAVG: 48471000 -66.5383 39.2377 -11.9915 38.6499 140.319 52.9559 -10.6178 51.0356 -2.90506 TIMING: 48471000 CPU: 94837.5, 0.00976781/step Wall: 94837.5, 0.00976781/step, 4.14861 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48471000 1877.3562 10489.2495 6933.8002 97.4342 -81883.8738 744.6077 0.0000 0.0000 24286.9265 -37454.4995 308.6414 -61741.4260 -37283.1792 310.0933 244.7886 240.7542 348876.5430 23.9263 23.6252 LDB: ============= START OF LOAD BALANCING ============== 94842.7 LDB: ============== END OF LOAD BALANCING =============== 94842.7 LDB: =============== DONE WITH MIGRATION ================ 94842.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94843 LDB: Largest compute 107 load 0.045915 is 13.9% of average load 0.330171 LDB: Average compute 0.012482 is 3.8% of average load 0.330171 LDB: TIME 94843 LOAD: AVG 0.330171 MAX 0.355252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94843 LOAD: AVG 0.330171 MAX 0.355252 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94843 LOAD: AVG 0.330171 MAX 0.349758 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94843 LDB: =============== DONE WITH MIGRATION ================ 94843.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48471500 227.562 264.819 -35.4858 264.819 135.812 101.897 -35.4858 101.897 110.351 GPRESSURE: 48471500 94.5044 325.612 -127.413 322.427 324.212 56.7968 188.295 134.163 100.445 PRESSAVG: 48471500 -2.99775 52.7183 -49.6661 52.7183 22.6958 -4.77122 -49.6661 -4.77122 -2.38034 GPRESSAVG: 48471500 -3.03724 54.5204 -48.3282 53.1088 21.5551 -7.05533 -49.4311 -4.64863 -1.34365 TIMING: 48471500 CPU: 94842.4, 0.00974625/step Wall: 94842.4, 0.00974625/step, 4.1381 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48471500 1884.6008 10436.8298 6923.0527 79.5617 -81712.5150 643.0218 0.0000 0.0000 24335.9075 -37409.5407 309.2639 -61745.4482 -37225.7380 309.2831 157.9082 173.0538 348476.6332 5.7726 5.7247 PRESSURE: 48472000 257.461 -358.78 -126.965 -358.78 242.711 269.636 -126.965 269.636 177.528 GPRESSURE: 48472000 242.21 -284.171 -96.696 -302.234 334.785 286.584 -286.782 197.735 177.124 PRESSAVG: 48472000 -62.469 24.2266 -48.8227 24.2266 60.8498 -6.14177 -48.8227 -6.14177 -27.4698 GPRESSAVG: 48472000 -63.9644 22.7729 -49.437 24.2414 61.9364 -3.70875 -50.3366 -6.7949 -29.3249 TIMING: 48472000 CPU: 94847.3, 0.00976923/step Wall: 94847.3, 0.00976923/step, 4.1465 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48472000 1928.1518 10417.4450 6933.9851 82.5693 -81434.9809 531.0820 0.0000 0.0000 24330.4073 -37211.3403 309.1940 -61541.7476 -37033.7014 308.9983 225.8998 251.3732 348796.7079 -9.6963 -10.4510 PRESSURE: 48472500 -423.377 -99.5799 311.513 -99.5799 118.551 269.156 311.513 269.156 33.6169 GPRESSURE: 48472500 -489.257 -86.948 195.164 -173.442 309.335 270.463 261.308 250.935 2.49136 PRESSAVG: 48472500 -28.557 -23.5692 39.1094 -23.5692 15.9897 17.5349 39.1094 17.5349 20.5074 GPRESSAVG: 48472500 -29.9238 -23.6523 38.515 -22.9661 15.9097 17.8612 36.2958 17.6574 20.2751 TIMING: 48472500 CPU: 94852.2, 0.00982583/step Wall: 94852.2, 0.00982583/step, 4.16916 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48472500 1906.3164 10508.6831 6950.2315 88.6005 -81710.8565 656.9540 0.0000 0.0000 24396.2864 -37203.7845 310.0312 -61600.0709 -37026.1262 309.8360 -90.4030 -59.1433 349221.4138 2.6467 2.0870 LDB: ============= START OF LOAD BALANCING ============== 94858.3 LDB: ============== END OF LOAD BALANCING =============== 94858.3 LDB: =============== DONE WITH MIGRATION ================ 94858.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94858.7 LDB: Largest compute 100 load 0.046384 is 14.0% of average load 0.330494 LDB: Average compute 0.012441 is 3.8% of average load 0.330494 LDB: TIME 94858.7 LOAD: AVG 0.330494 MAX 0.358537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94858.7 LOAD: AVG 0.330494 MAX 0.358537 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94858.7 LOAD: AVG 0.330494 MAX 0.349526 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94858.7 LDB: =============== DONE WITH MIGRATION ================ 94858.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48473000 287.853 125.132 -330.279 125.132 44.6953 -270.124 -330.279 -270.124 -316.493 GPRESSURE: 48473000 258.757 100.832 -214.044 -16.8017 84.9349 -211.211 -441.45 -376.567 -242.688 PRESSAVG: 48473000 -4.26034 -30.99 -0.820307 -30.99 55.9783 -23.2558 -0.820307 -23.2558 0.606595 GPRESSAVG: 48473000 -2.27016 -30.5419 -1.22261 -31.6329 54.5976 -23.3574 -2.69275 -23.0651 -0.202642 TIMING: 48473000 CPU: 94857.1, 0.00980096/step Wall: 94857.1, 0.00980096/step, 4.15724 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48473000 1874.5026 10534.7192 6911.5223 87.6381 -81321.9942 588.6378 0.0000 0.0000 24365.4555 -36959.5187 309.6394 -61324.9742 -36786.1401 310.2994 5.3520 33.6682 350263.8282 17.4415 17.3749 PRESSURE: 48473500 -15.1082 407.81 196.791 407.81 90.7985 13.7465 196.791 13.7465 226.428 GPRESSURE: 48473500 -70.1084 353.187 9.80371 453.608 117.44 -103.21 317.112 49.2964 318.049 PRESSAVG: 48473500 -8.81215 -15.6389 22.6346 -15.6389 14.1207 15.0262 22.6346 15.0262 34.4164 GPRESSAVG: 48473500 -9.79092 -15.9444 22.4091 -14.2182 14.6608 13.7046 21.6857 16.5087 32.7519 TIMING: 48473500 CPU: 94861.9, 0.00965383/step Wall: 94861.9, 0.00965383/step, 4.09349 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48473500 1878.6191 10505.3081 6936.8069 86.8354 -81463.1713 731.6668 0.0000 0.0000 24216.3118 -37107.6231 307.7440 -61323.9350 -36936.2482 310.0327 100.7060 121.7935 350888.0287 13.2416 12.5406 PRESSURE: 48474000 -323.411 292.356 146.757 292.356 298.911 -13.845 146.757 -13.845 -933.931 GPRESSURE: 48474000 -343.726 81.1937 4.83353 211.327 221.366 -42.0335 236.097 -3.03727 -784.302 PRESSAVG: 48474000 23.0585 -5.67666 -6.13321 -5.67666 -7.23205 24.6706 -6.13321 24.6706 -8.90498 GPRESSAVG: 48474000 23.7259 -4.73227 -3.7678 -6.39716 -8.09454 25.8102 -7.60725 24.0329 -8.35014 TIMING: 48474000 CPU: 94866.8, 0.00969416/step Wall: 94866.8, 0.00969416/step, 4.10925 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48474000 1968.6481 10631.1168 6963.2946 93.1729 -81585.7176 619.7085 0.0000 0.0000 24580.5363 -36729.2404 312.3727 -61309.7767 -36542.9604 311.6301 -319.4770 -302.2210 350899.7242 2.3072 2.4271 PRESSURE: 48474500 240.136 -245.142 152.169 -245.142 -4.92588 209.737 152.169 209.737 -17.6314 GPRESSURE: 48474500 330.953 -280.868 204.099 -445.015 -5.00096 199.187 -9.85279 53.9523 7.83101 PRESSAVG: 48474500 -7.75783 41.3456 3.91255 41.3456 34.0362 -14.207 3.91255 -14.207 -20.4427 GPRESSAVG: 48474500 -6.53111 41.9754 3.19963 41.5986 35.6439 -13.7978 4.88696 -13.2663 -21.6339 TIMING: 48474500 CPU: 94871.6, 0.0096392/step Wall: 94871.6, 0.0096392/step, 4.08461 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48474500 1922.8556 10432.0280 6915.8722 87.2196 -81748.6394 947.7579 0.0000 0.0000 24472.3762 -36970.5298 310.9981 -61442.9061 -36792.7686 311.5202 72.5263 111.2611 351495.9899 1.9452 2.4930 LDB: ============= START OF LOAD BALANCING ============== 94873.8 LDB: ============== END OF LOAD BALANCING =============== 94873.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94873.8 LDB: ============= START OF LOAD BALANCING ============== 94874.2 LDB: Largest compute 2515 load 0.048437 is 14.8% of average load 0.328021 LDB: Average compute 0.012409 is 3.8% of average load 0.328021 LDB: TIME 94874.2 LOAD: AVG 0.328021 MAX 0.352949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94874.2 LOAD: AVG 0.328021 MAX 0.352949 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94874.2 LOAD: AVG 0.328021 MAX 0.345968 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94874.2 LDB: =============== DONE WITH MIGRATION ================ 94874.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48475000 WRITING COORDINATES TO RESTART FILE AT STEP 48475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48475000 -586.346 227.74 69.3559 227.74 -515.397 -200.405 69.3559 -200.405 517.413 GPRESSURE: 48475000 -587.166 140.769 122.299 105.594 -422.594 -162.278 11.8497 -149.492 381.514 PRESSAVG: 48475000 -5.42682 25.0958 -58.6012 25.0958 16.315 -67.4359 -58.6012 -67.4359 -2.65955 GPRESSAVG: 48475000 -7.12316 24.9434 -56.7007 25.343 16.6076 -67.0521 -58.219 -65.4614 -2.79483 TIMING: 48475000 CPU: 94876.5, 0.0097121/step Wall: 94876.5, 0.0097121/step, 4.11415 hours remaining, 3952.265625 MB of memory 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 1917.6004 10541.4256 6892.7372 83.9692 -81125.0442 501.5035 0.0000 0.0000 24266.5759 -36921.2324 308.3828 -61187.8083 -36744.7032 310.3285 -194.7765 -209.4155 351229.7631 2.7429 2.2299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48475000 PRESSURE: 48475500 -36.3555 38.2396 70.7031 38.2396 214.111 -219.834 70.7031 -219.834 92.6186 GPRESSURE: 48475500 9.26316 -202.895 57.9684 -17.0648 255.659 -203.57 4.07058 -80.8209 29.4602 PRESSAVG: 48475500 -8.65514 -1.70472 12.1806 -1.70472 -27.5454 33.2404 12.1806 33.2404 -23.7341 GPRESSAVG: 48475500 -6.82326 0.250023 9.23528 -0.0519194 -25.3457 31.382 11.9688 32.1379 -25.4802 TIMING: 48475500 CPU: 94881.3, 0.00962437/step Wall: 94881.3, 0.00962437/step, 4.07565 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48475500 1903.4250 10431.7193 6911.0162 108.3917 -81308.9100 543.9187 0.0000 0.0000 24541.8007 -36868.6384 311.8804 -61410.4391 -36689.2547 310.8797 90.1248 98.1275 349409.3034 -19.9782 -19.2164 PRESSURE: 48476000 -343.64 -173.224 149.612 -173.224 -265.808 71.2403 149.612 71.2403 -226.674 GPRESSURE: 48476000 -320.794 7.98427 166.124 -106.287 -206.391 79.6761 156.461 -54.5802 -266.673 PRESSAVG: 48476000 32.9221 -2.97591 -32.321 -2.97591 30.1353 7.57126 -32.321 7.57126 -23.2975 GPRESSAVG: 48476000 33.1622 -4.42608 -31.5346 -2.12842 28.2752 10.0998 -32.266 7.8327 -20.6835 TIMING: 48476000 CPU: 94886.1, 0.0096359/step Wall: 94886.1, 0.0096359/step, 4.0792 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48476000 1938.7810 10461.5789 6903.1104 89.3117 -81273.2369 444.8334 0.0000 0.0000 24398.7874 -37036.8340 310.0630 -61435.6215 -36861.7677 310.7238 -278.7073 -264.6193 349786.7945 13.2533 13.5846 LDB: ============= START OF LOAD BALANCING ============== 94889.2 LDB: ============== END OF LOAD BALANCING =============== 94889.2 LDB: =============== DONE WITH MIGRATION ================ 94889.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94889.6 LDB: Largest compute 2528 load 0.047994 is 14.5% of average load 0.330855 LDB: Average compute 0.012456 is 3.8% of average load 0.330855 LDB: TIME 94889.6 LOAD: AVG 0.330855 MAX 0.358003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94889.6 LOAD: AVG 0.330855 MAX 0.358003 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94889.6 LOAD: AVG 0.330855 MAX 0.35015 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94889.6 LDB: =============== DONE WITH MIGRATION ================ 94889.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48476500 276.061 -348.653 -193.278 -348.653 -255.07 -195.703 -193.278 -195.703 150.835 GPRESSURE: 48476500 313.079 -249.571 -174.343 -78.7671 -206.44 -196.775 -66.8685 -37.8728 117.975 PRESSAVG: 48476500 -45.4972 23.5631 22.5455 23.5631 38.8469 -17.1749 22.5455 -17.1749 2.05188 GPRESSAVG: 48476500 -45.7579 23.048 21.946 22.319 41.2422 -18.5337 22.1735 -17.6715 -0.388182 TIMING: 48476500 CPU: 94891, 0.00972168/step Wall: 94891, 0.00972168/step, 4.11416 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48476500 1922.9499 10419.8302 6955.8200 96.3484 -81689.4076 748.8412 0.0000 0.0000 24437.1701 -37108.4478 310.5507 -61545.6180 -36929.5418 310.4231 57.2755 74.8712 348617.1146 -1.5328 -1.6346 PRESSURE: 48477000 -253.249 -112.275 -94.7671 -112.275 9.32721 137.062 -94.7671 137.062 -112.078 GPRESSURE: 48477000 -351.45 -195.568 -68.6422 -44.4466 159.017 21.496 -152.494 259.467 -42.5818 PRESSAVG: 48477000 -68.4269 -26.9605 14.1912 -26.9605 30.8787 51.3767 14.1912 51.3767 4.80011 GPRESSAVG: 48477000 -68.9458 -27.313 15.2558 -26.7282 31.3682 50.627 14.2431 50.1131 5.46342 TIMING: 48477000 CPU: 94895.8, 0.00972255/step Wall: 94895.8, 0.00972255/step, 4.11318 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48477000 1824.4249 10340.9835 6934.4776 104.5514 -81485.4254 620.4692 0.0000 0.0000 24470.4054 -37190.1133 310.9731 -61660.5187 -37015.7224 310.0241 -118.6666 -78.3383 349778.6053 -10.9160 -10.7047 PRESSURE: 48477500 66.5244 -172.694 208.512 -172.694 209.064 60.2767 208.512 60.2767 -17.96 GPRESSURE: 48477500 207.364 -219.61 104.191 -166.591 144.041 108.205 179.554 57.9472 -66.83 PRESSAVG: 48477500 -53.6934 15.7555 5.17814 15.7555 51.4472 67.0212 5.17814 67.0212 -14.6601 GPRESSAVG: 48477500 -54.4736 14.0609 5.08 16.4635 52.285 67.2366 5.57544 68.0211 -13.4629 TIMING: 48477500 CPU: 94900.7, 0.00975136/step Wall: 94900.7, 0.00975136/step, 4.12401 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48477500 1835.3791 10527.7056 6938.6313 90.4278 -81532.4181 616.4900 0.0000 0.0000 24323.3094 -37200.4750 309.1038 -61523.7844 -37022.3617 310.2262 85.8761 94.8583 349227.2318 -5.6355 -5.2172 LDB: ============= START OF LOAD BALANCING ============== 94904.8 LDB: ============== END OF LOAD BALANCING =============== 94904.8 LDB: =============== DONE WITH MIGRATION ================ 94904.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94905.2 LDB: Largest compute 2528 load 0.046260 is 14.0% of average load 0.330204 LDB: Average compute 0.012455 is 3.8% of average load 0.330204 LDB: TIME 94905.2 LOAD: AVG 0.330204 MAX 0.356615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94905.2 LOAD: AVG 0.330204 MAX 0.356615 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94905.2 LOAD: AVG 0.330204 MAX 0.349557 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94905.2 LDB: =============== DONE WITH MIGRATION ================ 94905.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48478000 -441.849 -182.936 268.988 -182.936 197.307 12.21 268.988 12.21 -194.802 GPRESSURE: 48478000 -405.68 -80.7967 205.07 -66.5432 136.841 21.6552 171.137 -127.658 -76.9102 PRESSAVG: 48478000 -30.917 7.63272 72.4295 7.63272 18.2847 45.5746 72.4295 45.5746 18.7926 GPRESSAVG: 48478000 -31.4562 7.24558 72.7945 7.97121 19.9289 44.0609 72.3811 44.2077 18.6869 TIMING: 48478000 CPU: 94905.6, 0.00978863/step Wall: 94905.6, 0.00978863/step, 4.13842 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48478000 1968.3984 10543.2886 6860.4128 95.1676 -81706.2058 792.7567 0.0000 0.0000 24543.5397 -36902.6420 311.9025 -61446.1817 -36724.1809 309.7831 -146.4479 -115.2496 350317.2863 2.0534 2.3865 PRESSURE: 48478500 125.096 -237.661 -20.7269 -237.661 -388.418 306.659 -20.7269 306.659 354.075 GPRESSURE: 48478500 62.5721 -171.574 -27.3594 -320.854 -256.772 320.402 127.183 301.461 345.613 PRESSAVG: 48478500 -32.6677 -70.7526 24.1263 -70.7526 19.1244 -34.9624 24.1263 -34.9624 -1.09211 GPRESSAVG: 48478500 -32.9754 -69.6461 24.1412 -70.6334 20.2093 -33.9893 23.881 -34.4024 -2.60965 TIMING: 48478500 CPU: 94910.5, 0.00975586/step Wall: 94910.5, 0.00975586/step, 4.1232 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48478500 1917.0618 10485.2687 6975.6548 85.8757 -81545.4857 671.5447 0.0000 0.0000 24520.5712 -36889.5088 311.6106 -61410.0800 -36721.7118 311.6132 30.2513 50.4710 350337.9848 -4.8785 -5.1252 PRESSURE: 48479000 -216.111 -163.835 212.02 -163.835 -907.102 -52.3325 212.02 -52.3325 -556.914 GPRESSURE: 48479000 -479.351 -150.033 133.09 -199.325 -765.156 -49.1572 490.71 63.1262 -333.056 PRESSAVG: 48479000 27.3179 2.57195 54.3985 2.57195 9.24749 9.82769 54.3985 9.82769 -16.9868 GPRESSAVG: 48479000 27.2431 2.29109 54.1594 2.33996 8.92823 9.26459 54.8348 8.98906 -16.8586 TIMING: 48479000 CPU: 94915.3, 0.00975741/step Wall: 94915.3, 0.00975741/step, 4.1225 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48479000 1943.4827 10458.8200 6925.8643 86.7304 -81453.4647 568.4551 0.0000 0.0000 24687.0376 -36783.0747 313.7261 -61470.1122 -36605.3031 311.4550 -560.0424 -525.8542 351168.8919 6.5262 6.4376 LDB: ============= START OF LOAD BALANCING ============== 94920.5 LDB: ============== END OF LOAD BALANCING =============== 94920.5 LDB: =============== DONE WITH MIGRATION ================ 94920.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94920.9 LDB: Largest compute 2503 load 0.042247 is 12.8% of average load 0.329468 LDB: Average compute 0.012462 is 3.8% of average load 0.329468 LDB: TIME 94920.9 LOAD: AVG 0.329468 MAX 0.366485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94920.9 LOAD: AVG 0.329468 MAX 0.366485 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94920.9 LOAD: AVG 0.329468 MAX 0.348917 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94920.9 LDB: =============== DONE WITH MIGRATION ================ 94920.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48479500 269.478 -455.966 197.606 -455.966 15.7563 -293.23 197.606 -293.23 536.232 GPRESSURE: 48479500 270.549 -514.066 100.679 -398.249 81.4157 -376.289 -86.7429 -259.444 565.742 PRESSAVG: 48479500 -6.12032 41.9068 -13.3135 41.9068 1.63347 -10.9553 -13.3135 -10.9553 -16.5785 GPRESSAVG: 48479500 -7.10409 42.5111 -11.8712 41.1548 0.231752 -11.6308 -14.5411 -10.4388 -16.4475 TIMING: 48479500 CPU: 94920.3, 0.00982239/step Wall: 94920.3, 0.00982239/step, 4.1486 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48479500 1933.2853 10381.8866 6934.5031 107.5399 -81654.5855 757.3520 0.0000 0.0000 24672.2097 -36867.8090 313.5377 -61540.0186 -36687.8313 311.2372 273.8220 305.9020 348710.2434 -7.0218 -7.7733 WRITING COORDINATES TO DCD FILE AT STEP 48480000 WRITING COORDINATES TO RESTART FILE AT STEP 48480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48480000 -412.84 211.373 -134.459 211.373 -198.108 -43.0738 -134.459 -43.0738 15.8123 GPRESSURE: 48480000 -375.916 19.4628 -206.363 136.312 -128.443 -114.068 -199.613 -108.74 -18.2754 PRESSAVG: 48480000 -30.3373 -47.7883 -13.965 -47.7883 -24.7727 -17.3075 -13.965 -17.3075 -15.4306 GPRESSAVG: 48480000 -31.4659 -45.7805 -12.5785 -44.7759 -23.9901 -15.9767 -14.0838 -18.2198 -15.476 TIMING: 48480000 CPU: 94925.2, 0.00979865/step Wall: 94925.2, 0.00979865/step, 4.13721 hours remaining, 3952.265625 MB of memory 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 1912.6162 10496.2214 6917.5519 88.4715 -81433.7475 636.5907 0.0000 0.0000 24574.2574 -36808.0384 312.2929 -61382.2958 -36627.4404 311.4114 -198.3785 -174.2115 351179.6419 -23.5136 -23.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48480000 PRESSURE: 48480500 129.832 155.886 292.895 155.886 367.511 -198.087 292.895 -198.087 -177.405 GPRESSURE: 48480500 211.891 311.154 223.429 133.708 379.218 -49.6229 189.405 -168.69 -148.04 PRESSAVG: 48480500 11.2813 71.963 -0.772688 71.963 -51.3184 67.5316 -0.772688 67.5316 24.754 GPRESSAVG: 48480500 13.5277 72.4259 -0.697737 73.1298 -50.969 67.3028 -0.359508 66.2586 24.6246 TIMING: 48480500 CPU: 94930, 0.00973661/step Wall: 94930, 0.00973661/step, 4.10966 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48480500 1899.7459 10400.4252 6959.4750 96.9128 -81170.3868 572.2780 0.0000 0.0000 24442.1164 -36799.4335 310.6136 -61241.5499 -36622.9779 311.0621 106.6458 147.6898 350554.5006 -5.0943 -4.2722 LDB: ============= START OF LOAD BALANCING ============== 94936.1 LDB: ============== END OF LOAD BALANCING =============== 94936.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94936.1 LDB: ============= START OF LOAD BALANCING ============== 94936.5 LDB: Largest compute 2528 load 0.046041 is 14.0% of average load 0.328373 LDB: Average compute 0.012392 is 3.8% of average load 0.328373 LDB: TIME 94936.5 LOAD: AVG 0.328373 MAX 0.3508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94936.5 LOAD: AVG 0.328373 MAX 0.3508 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94936.5 LOAD: AVG 0.328373 MAX 0.347183 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94936.5 LDB: =============== DONE WITH MIGRATION ================ 94936.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48481000 -379.943 -35.9828 99.6826 -35.9828 -237.142 -206.62 99.6826 -206.62 -179.791 GPRESSURE: 48481000 -346.575 -53.9111 -62.4154 101.125 -187.13 -258.711 53.7447 -275.997 -184.361 PRESSAVG: 48481000 -24.4947 19.9698 17.2682 19.9698 26.5126 -22.6989 17.2682 -22.6989 -6.05233 GPRESSAVG: 48481000 -23.4675 17.9722 16.0713 21.215 26.5595 -22.9189 19.3538 -21.0497 -6.72686 TIMING: 48481000 CPU: 94934.9, 0.00976876/step Wall: 94934.9, 0.00976876/step, 4.12188 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48481000 1956.8690 10618.1264 6941.6301 97.8339 -81170.0037 475.8112 0.0000 0.0000 24254.8119 -36824.9213 308.2333 -61079.7331 -36659.5334 310.3744 -265.6255 -239.3552 352374.4466 -1.3448 -1.2116 PRESSURE: 48481500 -137.514 185.748 143.315 185.748 -366.046 -375.346 143.315 -375.346 -704.797 GPRESSURE: 48481500 -30.6562 112.292 181.017 160.093 -438.413 -282.247 12.8255 -311.836 -694.266 PRESSAVG: 48481500 -13.1536 -19.5779 -22.7459 -19.5779 -38.442 9.11423 -22.7459 9.11423 9.26886 GPRESSAVG: 48481500 -12.8388 -17.8668 -24.0563 -17.6203 -37.6965 8.97798 -23.9639 7.58039 7.55417 TIMING: 48481500 CPU: 94939.7, 0.00967592/step Wall: 94939.7, 0.00967592/step, 4.08136 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48481500 1926.7531 10524.3237 6809.4350 81.0513 -81523.8868 573.1502 0.0000 0.0000 24432.7044 -37176.4691 310.4940 -61609.1735 -36991.3568 309.8378 -402.7858 -387.7783 350667.9245 -14.1089 -14.3270 PRESSURE: 48482000 396.459 82.9622 209.075 82.9622 -72.6988 98.846 209.075 98.846 603.011 GPRESSURE: 48482000 375.773 -22.7078 163.593 142.932 112.585 -17.1665 176.997 289.757 503.986 PRESSAVG: 48482000 -8.67329 4.15106 -39.0545 4.15106 -19.2368 29.0483 -39.0545 29.0483 22.488 GPRESSAVG: 48482000 -7.32057 4.51501 -38.251 1.65026 -18.3044 28.4765 -40.3667 29.5967 22.6373 TIMING: 48482000 CPU: 94944.6, 0.00967972/step Wall: 94944.6, 0.00967972/step, 4.08161 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48482000 1891.0501 10455.9167 6931.0334 88.4085 -81684.4389 860.0485 0.0000 0.0000 24460.7574 -36997.2243 310.8505 -61457.9817 -36816.7067 310.4522 308.9237 330.7812 350764.8868 -1.8074 -0.9959 PRESSURE: 48482500 -57.2154 -285.336 89.57 -285.336 497.119 194.826 89.57 194.826 292.225 GPRESSURE: 48482500 77.3409 -285.829 205.758 -183.32 422.667 79.5592 107.694 262.947 356.937 PRESSAVG: 48482500 -35.7124 -27.8572 1.81186 -27.8572 -8.33167 95.406 1.81186 95.406 3.4703 GPRESSAVG: 48482500 -34.0219 -26.68 1.67701 -24.5913 -10.0279 95.4192 2.91374 95.0343 2.80482 TIMING: 48482500 CPU: 94949.4, 0.00970303/step Wall: 94949.4, 0.00970303/step, 4.0901 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48482500 1872.4420 10570.8367 6864.5281 80.8265 -81587.4516 715.5005 0.0000 0.0000 24378.5271 -37104.7906 309.8055 -61483.3177 -36920.9575 310.3713 244.0431 285.6483 349614.7375 -13.5246 -13.7483 LDB: ============= START OF LOAD BALANCING ============== 94951.6 LDB: ============== END OF LOAD BALANCING =============== 94951.6 LDB: =============== DONE WITH MIGRATION ================ 94951.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94952 LDB: Largest compute 2528 load 0.044554 is 13.5% of average load 0.330728 LDB: Average compute 0.012452 is 3.8% of average load 0.330728 LDB: TIME 94952 LOAD: AVG 0.330728 MAX 0.356149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94952 LOAD: AVG 0.330728 MAX 0.356149 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94952 LOAD: AVG 0.330728 MAX 0.350231 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94952 LDB: =============== DONE WITH MIGRATION ================ 94952 Info: useSync: 1 useProxySync: 0 PRESSURE: 48483000 -258.029 -47.6139 -124.249 -47.6139 -736.524 -168.288 -124.249 -168.288 -199.818 GPRESSURE: 48483000 -369.365 103.117 -57.1017 -108.818 -664.677 -151.14 4.93135 -254.447 -110.052 PRESSAVG: 48483000 -9.70217 22.8433 15.1608 22.8433 26.4651 -0.66698 15.1608 -0.66698 -10.0943 GPRESSAVG: 48483000 -10.0427 23.0534 15.5888 21.1682 27.115 -1.75455 14.5835 0.03366 -9.50803 TIMING: 48483000 CPU: 94954.3, 0.00975632/step Wall: 94954.3, 0.00975632/step, 4.11121 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48483000 1918.2166 10439.5004 6897.2133 93.7468 -81119.8213 440.6887 0.0000 0.0000 24465.7653 -36864.6900 310.9141 -61330.4554 -36686.3287 310.3499 -398.1235 -381.3648 350704.4815 2.2229 2.5214 PRESSURE: 48483500 -380.033 121.797 223.965 121.797 -34.1236 40.3648 223.965 40.3648 64.0008 GPRESSURE: 48483500 -272.867 99.7442 438.443 206.63 -46.2625 121.473 241.196 174.265 62.3945 PRESSAVG: 48483500 -6.24988 -2.49671 65.5794 -2.49671 36.6941 25.6668 65.5794 25.6668 44.8002 GPRESSAVG: 48483500 -6.73063 -2.4144 66.0529 -2.09599 36.5146 26.2031 65.8197 27.1021 44.373 TIMING: 48483500 CPU: 94959.2, 0.00976229/step Wall: 94959.2, 0.00976229/step, 4.11236 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48483500 1948.3708 10455.3863 6995.8562 90.7235 -81390.7487 608.8246 0.0000 0.0000 24291.2377 -37000.3494 308.6962 -61291.5872 -36831.0277 310.7080 -116.7187 -85.5784 350818.2829 25.0815 24.7190 PRESSURE: 48484000 316.75 224.158 -61.4796 224.158 -379.526 -33.1434 -61.4796 -33.1434 -789.259 GPRESSURE: 48484000 322.027 297.41 -7.03977 241.016 -416.482 41.4155 -148.434 -47.8424 -725.634 PRESSAVG: 48484000 -38.4962 22.9883 12.6068 22.9883 6.28091 43.5615 12.6068 43.5615 43.8095 GPRESSAVG: 48484000 -37.3707 24.3416 13.8739 23.4751 6.09491 44.1016 11.1932 42.0251 41.6323 TIMING: 48484000 CPU: 94964.1, 0.00979267/step Wall: 94964.1, 0.00979267/step, 4.1238 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48484000 1954.0334 10438.1950 6932.8497 97.2632 -81245.0621 520.8889 0.0000 0.0000 24562.9428 -36738.8891 312.1491 -61301.8319 -36559.6107 310.6348 -284.0116 -273.3632 351510.8353 3.8647 3.4522 LDB: ============= START OF LOAD BALANCING ============== 94967.3 LDB: ============== END OF LOAD BALANCING =============== 94967.3 LDB: =============== DONE WITH MIGRATION ================ 94967.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94967.7 LDB: Largest compute 2528 load 0.045817 is 13.9% of average load 0.329298 LDB: Average compute 0.012406 is 3.8% of average load 0.329298 LDB: TIME 94967.7 LOAD: AVG 0.329298 MAX 0.362986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94967.7 LOAD: AVG 0.329298 MAX 0.362986 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94967.7 LOAD: AVG 0.329298 MAX 0.34858 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94967.7 LDB: =============== DONE WITH MIGRATION ================ 94967.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48484500 4.85974 -53.3282 -158.653 -53.3282 -19.0546 273.059 -158.653 273.059 -452.995 GPRESSURE: 48484500 7.26863 63.2161 -133.394 -33.8251 -128.243 39.3621 -102.883 120.88 -346.521 PRESSAVG: 48484500 12.5417 45.2052 3.62773 45.2052 -16.9054 49.5038 3.62773 49.5038 -12.1541 GPRESSAVG: 48484500 13.6301 46.3002 3.6921 45.0166 -17.2073 51.6742 2.41018 48.8172 -12.302 TIMING: 48484500 CPU: 94969, 0.00979786/step Wall: 94969, 0.00979786/step, 4.12463 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48484500 1907.4524 10519.2843 6952.6712 89.2773 -81897.3973 819.3589 0.0000 0.0000 24421.3799 -37187.9733 310.3501 -61609.3532 -37016.0749 310.8519 -155.7301 -155.8316 350252.2517 -5.5060 -5.2931 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 -114.247 -22.6655 -8.75521 -22.6655 -304.109 80.4327 -8.75521 80.4327 51.058 GPRESSURE: 48485000 -1.46795 -41.2201 -9.24923 74.4599 -280.634 179.796 -127.143 33.1652 11.1894 PRESSAVG: 48485000 -21.2446 116.379 7.6279 116.379 40.7555 57.8935 7.6279 57.8935 19.3956 GPRESSAVG: 48485000 -21.0279 114.903 5.1939 115.191 40.465 57.7315 8.13329 58.4044 18.8627 TIMING: 48485000 CPU: 94973.9, 0.00981759/step Wall: 94973.9, 0.00981759/step, 4.13157 hours remaining, 3952.265625 MB of memory 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 1932.6538 10452.3125 6915.8136 90.7797 -81476.5654 628.8736 0.0000 0.0000 24441.7312 -37014.4010 310.6087 -61456.1322 -36833.1817 309.5317 -122.4327 -90.3041 351449.9210 12.9688 12.7666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48485000 PRESSURE: 48485500 210.088 -383.282 267.51 -383.282 281.402 -148.222 267.51 -148.222 324.083 GPRESSURE: 48485500 111.094 -212.869 210.602 -339.246 463.045 -114.23 101.718 -251.965 314.691 PRESSAVG: 48485500 -1.06445 67.5561 -5.28319 67.5561 -16.3591 -19.6765 -5.28319 -19.6765 5.77443 GPRESSAVG: 48485500 -1.42776 68.2585 -6.45322 65.1157 -16.5517 -18.8846 -5.29897 -20.1773 5.44986 TIMING: 48485500 CPU: 94978.8, 0.00974544/step Wall: 94978.8, 0.00974544/step, 4.09985 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48485500 1887.4519 10534.5102 6924.5972 81.6776 -81535.7096 652.7099 0.0000 0.0000 24455.6432 -36999.1196 310.7855 -61454.7628 -36829.8611 310.2560 271.8575 296.2766 351802.6820 -3.8830 -4.1765 LDB: ============= START OF LOAD BALANCING ============== 94982.9 LDB: ============== END OF LOAD BALANCING =============== 94982.9 LDB: =============== DONE WITH MIGRATION ================ 94982.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94983.3 LDB: Largest compute 132 load 0.045033 is 13.7% of average load 0.327900 LDB: Average compute 0.012383 is 3.8% of average load 0.327900 LDB: TIME 94983.3 LOAD: AVG 0.3279 MAX 0.363024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94983.3 LOAD: AVG 0.3279 MAX 0.363024 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94983.3 LOAD: AVG 0.3279 MAX 0.346701 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94983.3 LDB: =============== DONE WITH MIGRATION ================ 94983.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48486000 144.64 -43.0657 578.873 -43.0657 -41.8824 -30.075 578.873 -30.075 349.222 GPRESSURE: 48486000 282.99 -62.1782 517.375 -47.3055 -169.134 154.469 396.668 59.1531 385.003 PRESSAVG: 48486000 4.38316 79.4916 57.4058 79.4916 2.19056 -63.2582 57.4058 -63.2582 -11.6708 GPRESSAVG: 48486000 2.58738 78.7368 56.676 81.0787 -1.16876 -63.9529 59.1908 -64.9598 -9.87471 TIMING: 48486000 CPU: 94983.7, 0.00976832/step Wall: 94983.7, 0.00976832/step, 4.10812 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48486000 1886.3691 10404.2268 6926.4661 90.1442 -81373.2287 770.5658 0.0000 0.0000 24251.5310 -37043.9258 308.1916 -61295.4567 -36866.5288 310.5920 150.6599 166.2863 349941.1604 -1.6990 -2.8187 PRESSURE: 48486500 -96.5715 273.879 -134.223 273.879 213.417 197.445 -134.223 197.445 138.376 GPRESSURE: 48486500 -21.8425 214.886 -69.5252 250.679 182.985 199.596 -118.181 198.606 80.5053 PRESSAVG: 48486500 4.26371 41.5548 13.3921 41.5548 25.1181 -45.6487 13.3921 -45.6487 -29.5129 GPRESSAVG: 48486500 5.49041 40.4117 13.8566 42.4132 25.7202 -47.9751 12.5053 -45.6817 -30.0698 TIMING: 48486500 CPU: 94988.5, 0.00977907/step Wall: 94988.5, 0.00977907/step, 4.11128 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48486500 1941.1830 10512.9547 6935.9815 89.5477 -81658.3133 680.5618 0.0000 0.0000 24482.2214 -37015.8632 311.1233 -61498.0845 -36837.1883 310.3446 85.0738 80.5492 348789.9687 -0.0437 0.3803 PRESSURE: 48487000 143.349 -13.4358 -190.53 -13.4358 284.381 -166.794 -190.53 -166.794 464.037 GPRESSURE: 48487000 207.683 134.619 -170.64 88.5945 240.389 -62.4602 -23.9212 -154.009 516.057 PRESSAVG: 48487000 12.9392 39.6902 10.9242 39.6902 21.8983 34.4454 10.9242 34.4454 -17.8216 GPRESSAVG: 48487000 13.1524 39.9417 9.22705 40.0546 21.6024 37.0222 9.32169 36.1577 -17.8454 TIMING: 48487000 CPU: 94993.4, 0.00977909/step Wall: 94993.4, 0.00977909/step, 4.10993 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48487000 1911.8237 10423.6934 6987.8793 92.2528 -81388.5888 759.6566 0.0000 0.0000 24383.4629 -36829.8201 309.8682 -61213.2830 -36644.8397 310.6508 297.2557 321.3762 350515.9437 5.6720 5.6365 LDB: ============= START OF LOAD BALANCING ============== 94998.5 LDB: ============== END OF LOAD BALANCING =============== 94998.5 LDB: =============== DONE WITH MIGRATION ================ 94998.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 94998.9 LDB: Largest compute 2528 load 0.044809 is 13.5% of average load 0.331251 LDB: Average compute 0.012464 is 3.8% of average load 0.331251 LDB: TIME 94998.9 LOAD: AVG 0.331251 MAX 0.358532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 94998.9 LOAD: AVG 0.331251 MAX 0.358532 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 94998.9 LOAD: AVG 0.331251 MAX 0.349715 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 94998.9 LDB: =============== DONE WITH MIGRATION ================ 94998.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48487500 -241.858 27.2854 243.494 27.2854 178.265 14.4359 243.494 14.4359 -183.926 GPRESSURE: 48487500 -314.982 43.3649 206.002 -61.6781 286.354 -16.3197 101.955 141.801 -115.796 PRESSAVG: 48487500 -25.5765 67.4222 61.4649 67.4222 50.9382 47.8406 61.4649 47.8406 7.75844 GPRESSAVG: 48487500 -24.2607 69.2684 61.963 66.6427 50.516 48.2939 62.2758 46.5481 6.55335 TIMING: 48487500 CPU: 94998.3, 0.0097357/step Wall: 94998.3, 0.0097357/step, 4.09035 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48487500 1873.1519 10516.5184 6957.2051 92.3705 -81380.3358 494.3057 0.0000 0.0000 24282.0451 -37164.7392 308.5794 -61446.7843 -36996.6579 309.9570 -82.5063 -48.1410 351333.9869 11.0400 10.9362 PRESSURE: 48488000 -224.524 246.281 -436.908 246.281 403.349 21.1487 -436.908 21.1487 -310.15 GPRESSURE: 48488000 -110.18 105.669 -351.754 196.774 379.873 122.54 -242.437 89.8567 -295.664 PRESSAVG: 48488000 -82.0782 33.5723 11.5101 33.5723 70.8982 -3.38624 11.5101 -3.38624 -2.13631 GPRESSAVG: 48488000 -82.2106 33.9794 11.2044 32.2406 70.5927 -3.96661 12.6768 -4.38932 -1.64823 TIMING: 48488000 CPU: 95003.2, 0.00972893/step Wall: 95003.2, 0.00972894/step, 4.08615 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48488000 1905.5797 10457.7638 6975.5889 83.7318 -81306.6874 672.0238 0.0000 0.0000 24401.4461 -36810.5533 310.0968 -61211.9994 -36642.8397 309.7844 -43.7749 -8.6569 351861.6489 -4.4388 -4.4220 PRESSURE: 48488500 24.727 -206.349 -298.581 -206.349 -106.278 -40.117 -298.581 -40.117 -200.116 GPRESSURE: 48488500 45.4335 -146.548 -166.126 -60.5544 -107.154 26.6142 -193.684 88.6154 -115.656 PRESSAVG: 48488500 -102.473 49.9064 -32.8839 49.9064 89.246 6.32963 -32.8839 6.32963 12.9923 GPRESSAVG: 48488500 -101.686 48.5628 -32.7255 50.3424 89.2035 9.15875 -31.1166 8.30772 13.2464 TIMING: 48488500 CPU: 95008, 0.00972274/step Wall: 95008, 0.00972274/step, 4.0822 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48488500 1931.1417 10496.9103 6949.7215 87.4012 -81166.5167 437.0812 0.0000 0.0000 24366.4866 -36897.7742 309.6525 -61264.2608 -36725.6475 311.0257 -93.8890 -59.1253 350640.1692 -0.0783 0.2547 LDB: ============= START OF LOAD BALANCING ============== 95014.1 LDB: ============== END OF LOAD BALANCING =============== 95014.1 LDB: =============== DONE WITH MIGRATION ================ 95014.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95014.5 LDB: Largest compute 2528 load 0.045421 is 13.7% of average load 0.330854 LDB: Average compute 0.012460 is 3.8% of average load 0.330854 LDB: TIME 95014.5 LOAD: AVG 0.330854 MAX 0.35359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95014.5 LOAD: AVG 0.330854 MAX 0.35359 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95014.5 LOAD: AVG 0.330854 MAX 0.349871 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95014.5 LDB: =============== DONE WITH MIGRATION ================ 95014.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48489000 11.6031 144.672 213.696 144.672 -315.675 144.704 213.696 144.704 -41.3906 GPRESSURE: 48489000 68.5621 89.124 264.586 -18.9613 -347.685 52.4758 223.393 -89.0459 -64.758 PRESSAVG: 48489000 -70.4735 63.1792 -41.3489 63.1792 80.7887 -15.1129 -41.3489 -15.1129 36.5381 GPRESSAVG: 48489000 -69.4723 61.332 -39.8686 62.1996 79.0579 -16.1766 -43.7247 -15.588 36.2707 TIMING: 48489000 CPU: 95012.9, 0.00973348/step Wall: 95012.9, 0.00973348/step, 4.08536 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48489000 1899.3585 10480.8955 6873.6797 91.4157 -81501.0521 586.0767 0.0000 0.0000 24400.2236 -37169.4024 310.0812 -61569.6260 -36983.6164 310.6803 -115.1540 -114.6269 349492.1627 15.6178 15.2855 PRESSURE: 48489500 312.188 182.187 37.0888 182.187 286.964 5.80456 37.0888 5.80456 -220.294 GPRESSURE: 48489500 476.749 232.237 217.643 77.0868 294.677 177.98 -65.1192 147.515 -273.617 PRESSAVG: 48489500 -144.963 68.8012 7.52222 68.8012 113.073 13.265 7.52222 13.265 -4.73663 GPRESSAVG: 48489500 -144.135 71.9205 5.5346 68.4901 113.812 13.5095 9.09362 11.6008 -5.3683 TIMING: 48489500 CPU: 95017.8, 0.00976218/step Wall: 95017.8, 0.00976218/step, 4.09605 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48489500 1907.8470 10541.8608 6965.5828 90.2437 -81714.1202 855.8451 0.0000 0.0000 24376.0955 -36976.6454 309.7746 -61352.7409 -36801.1472 310.5517 126.2861 165.9362 350151.0238 -12.2090 -11.8970 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 212.755 -104.765 29.9435 -104.765 452.325 419.056 29.9435 419.056 21.5681 GPRESSURE: 48490000 151.703 -185.973 125.62 -191.638 500.025 408.362 110.778 513.193 152.742 PRESSAVG: 48490000 -96.7434 43.659 -25.7062 43.659 64.3083 24.588 -25.7062 24.588 -7.64956 GPRESSAVG: 48490000 -96.3413 47.2125 -24.2473 43.725 63.0771 25.3412 -24.014 27.3073 -5.87186 TIMING: 48490000 CPU: 95022.7, 0.00976028/step Wall: 95022.7, 0.00976028/step, 4.0939 hours remaining, 3952.265625 MB of memory 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 1908.8708 10513.0001 6973.4929 91.4093 -81580.5460 716.9637 0.0000 0.0000 24191.6309 -37185.1783 307.4304 -61376.8092 -37013.1275 310.7588 228.8829 268.1568 350227.2621 -13.3616 -13.0453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48490000 PRESSURE: 48490500 -248.505 -203.086 -353.037 -203.086 300.668 40.78 -353.037 40.78 -377.207 GPRESSURE: 48490500 -316.861 -90.2225 -496.976 -208.473 373.912 97.6993 28.9715 -57.6499 -243.393 PRESSAVG: 48490500 32.3275 89.2551 -56.9143 89.2551 -34.1485 -36.4316 -56.9143 -36.4316 -4.60322 GPRESSAVG: 48490500 33.2631 88.6652 -55.6342 86.8467 -33.1174 -38.3303 -61.9288 -38.0606 -5.23303 TIMING: 48490500 CPU: 95027.6, 0.00978695/step Wall: 95027.6, 0.00978695/step, 4.10372 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48490500 1903.7633 10452.8760 6928.0635 92.6602 -81306.2820 493.7725 0.0000 0.0000 24354.4695 -37080.6770 309.4998 -61435.1464 -36892.2735 309.5800 -108.3480 -62.1142 350785.7658 -2.1414 -1.6958 LDB: ============= START OF LOAD BALANCING ============== 95029.7 LDB: ============== END OF LOAD BALANCING =============== 95029.7 LDB: =============== DONE WITH MIGRATION ================ 95029.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95030.1 LDB: Largest compute 2613 load 0.044425 is 13.5% of average load 0.329492 LDB: Average compute 0.012457 is 3.8% of average load 0.329492 LDB: TIME 95030.1 LOAD: AVG 0.329492 MAX 0.355655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95030.1 LOAD: AVG 0.329492 MAX 0.355655 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95030.1 LOAD: AVG 0.329492 MAX 0.348992 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95030.1 LDB: =============== DONE WITH MIGRATION ================ 95030.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48491000 -202.195 69.6498 -235.32 69.6498 -132.148 -134.995 -235.32 -134.995 221.993 GPRESSURE: 48491000 -140.443 29.1968 -235.883 33.3407 -85.2816 -16.6253 -345.755 -64.1584 236.91 PRESSAVG: 48491000 19.2533 108.742 -35.861 108.742 -1.80795 -26.9883 -35.861 -26.9883 13.9157 GPRESSAVG: 48491000 18.5442 106.098 -34.3566 111.074 -0.447115 -27.0912 -36.0608 -25.7977 14.129 TIMING: 48491000 CPU: 95032.4, 0.00975588/step Wall: 95032.4, 0.00975588/step, 4.08934 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48491000 1833.1267 10461.1752 6946.9437 91.0015 -81456.2692 480.7281 0.0000 0.0000 24408.9942 -37234.2998 310.1927 -61643.2940 -37053.0764 309.7852 -37.4498 3.7283 350301.9632 10.4537 10.7420 PRESSURE: 48491500 -10.8996 -289.159 295.167 -289.159 181.487 14.9852 295.167 14.9852 173.404 GPRESSURE: 48491500 70.2359 -255.096 345.553 -236.782 148.954 42.8227 267.041 70.1211 252.391 PRESSAVG: 48491500 16.9071 38.0926 -26.8157 38.0926 5.51516 27.7141 -26.8157 27.7141 26.3034 GPRESSAVG: 48491500 17.7543 40.1294 -27.2505 38.1998 5.54496 27.1005 -24.6429 27.6152 26.514 TIMING: 48491500 CPU: 95037.3, 0.0097397/step Wall: 95037.3, 0.0097397/step, 4.08121 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48491500 1849.2785 10583.2876 6926.4644 101.7358 -81673.9160 544.4870 0.0000 0.0000 24412.6926 -37255.9700 310.2397 -61668.6626 -37076.6623 310.0512 114.6639 157.1936 349151.2777 16.2419 16.6044 PRESSURE: 48492000 -275.588 40.341 -207.082 40.341 -138.92 -85.2582 -207.082 -85.2582 852.765 GPRESSURE: 48492000 -174.546 169.031 -104.272 147.701 -32.7994 105.075 -200.714 35.4151 820.335 PRESSAVG: 48492000 -11.3501 -4.8187 19.4562 -4.8187 39.8787 27.5857 19.4562 27.5857 5.82017 GPRESSAVG: 48492000 -11.4471 -5.69124 19.254 -5.36857 40.6625 28.1781 19.5679 27.6015 4.84776 TIMING: 48492000 CPU: 95042.2, 0.00978012/step Wall: 95042.2, 0.00978012/step, 4.09679 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48492000 1917.9483 10494.0271 6937.1625 95.7711 -81353.9429 615.7075 0.0000 0.0000 24111.5611 -37181.7652 306.4129 -61293.3264 -37010.1641 308.9507 146.0859 204.3297 349984.8395 11.4496 11.3544 LDB: ============= START OF LOAD BALANCING ============== 95045.4 LDB: ============== END OF LOAD BALANCING =============== 95045.4 LDB: =============== DONE WITH MIGRATION ================ 95045.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95045.7 LDB: Largest compute 100 load 0.042328 is 12.8% of average load 0.330565 LDB: Average compute 0.012505 is 3.8% of average load 0.330565 LDB: TIME 95045.7 LOAD: AVG 0.330565 MAX 0.358911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95045.7 LOAD: AVG 0.330565 MAX 0.358911 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95045.7 LOAD: AVG 0.330565 MAX 0.349535 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95045.8 LDB: =============== DONE WITH MIGRATION ================ 95045.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48492500 32.2062 -4.75239 196.987 -4.75239 153.97 -52.2172 196.987 -52.2172 258.099 GPRESSURE: 48492500 125.092 80.3345 119.566 -55.6841 52.7542 11.3602 121.541 -105.772 335.673 PRESSAVG: 48492500 57.7375 0.912742 -25.133 0.912742 -5.40836 64.2272 -25.133 64.2272 3.36929 GPRESSAVG: 48492500 58.5969 1.9122 -23.8851 -0.836761 -7.85104 64.9642 -25.8397 63.1573 4.53265 TIMING: 48492500 CPU: 95047.1, 0.00972714/step Wall: 95047.1, 0.00972714/step, 4.07324 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48492500 1876.5754 10585.3706 6985.4856 101.0338 -81305.5630 563.9708 0.0000 0.0000 24529.7731 -36663.3536 311.7275 -61193.1267 -36481.2937 310.0212 148.0919 171.1728 351056.5839 18.5662 18.4262 PRESSURE: 48493000 416.08 -106.156 287.776 -106.156 -3.41454 -133.087 287.776 -133.087 -155.007 GPRESSURE: 48493000 407.22 -184.595 195.806 -167.093 22.2128 -299.036 207.833 60.645 -129.31 PRESSAVG: 48493000 35.2823 33.1774 16.3725 33.1774 -18.1756 27.3771 16.3725 27.3771 -6.58446 GPRESSAVG: 48493000 35.2209 31.6727 16.6832 34.5785 -18.3296 28.2416 15.5866 29.181 -6.49457 TIMING: 48493000 CPU: 95051.9, 0.00964292/step Wall: 95051.9, 0.00964292/step, 4.03663 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48493000 1917.2298 10457.0966 6975.5318 88.1466 -81266.6621 450.3873 0.0000 0.0000 24409.4478 -36968.8222 310.1984 -61378.2700 -36803.3785 311.7373 85.8861 100.0411 350756.3031 3.5074 3.4656 PRESSURE: 48493500 557.019 203.266 324.1 203.266 471.825 -20.7762 324.1 -20.7762 -48.9585 GPRESSURE: 48493500 597.864 270.072 324.947 257.967 391.662 -172.459 364.035 24.5007 69.8885 PRESSAVG: 48493500 56.7428 0.0611425 2.19213 0.0611425 -71.8682 89.9882 2.19213 89.9882 6.63154 GPRESSAVG: 48493500 57.2712 -1.84099 1.03982 1.23412 -73.555 88.9262 2.66446 91.8039 8.10758 TIMING: 48493500 CPU: 95056.7, 0.00962868/step Wall: 95056.7, 0.00962868/step, 4.02933 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48493500 1902.9038 10510.1388 6962.9027 88.6020 -81737.3601 810.7990 0.0000 0.0000 24502.4605 -36959.5534 311.3805 -61462.0139 -36787.5155 310.7086 326.6287 353.1383 350321.5720 -2.8313 -2.7254 LDB: ============= START OF LOAD BALANCING ============== 95060.8 LDB: ============== END OF LOAD BALANCING =============== 95060.8 LDB: =============== DONE WITH MIGRATION ================ 95060.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95061.2 LDB: Largest compute 100 load 0.044380 is 13.5% of average load 0.329429 LDB: Average compute 0.012478 is 3.8% of average load 0.329429 LDB: TIME 95061.2 LOAD: AVG 0.329429 MAX 0.352064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95061.2 LOAD: AVG 0.329429 MAX 0.352064 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95061.2 LOAD: AVG 0.329429 MAX 0.348424 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95061.2 LDB: =============== DONE WITH MIGRATION ================ 95061.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48494000 -312.648 -16.2106 267.175 -16.2106 -270.381 68.5429 267.175 68.5429 353.797 GPRESSURE: 48494000 -331.059 86.7398 211.302 -40.4711 -123.371 33.7233 342.709 -17.4572 313.397 PRESSAVG: 48494000 1.96488 22.6539 -62.406 22.6539 -30.0353 -12.424 -62.406 -12.424 2.8969 GPRESSAVG: 48494000 1.69514 27.0075 -61.5784 21.4118 -29.8127 -12.7479 -61.8582 -12.9629 2.50635 TIMING: 48494000 CPU: 95061.5, 0.0096088/step Wall: 95061.5, 0.0096088/step, 4.01968 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48494000 1919.8218 10428.3242 6913.5027 94.5605 -81145.1908 480.9896 0.0000 0.0000 24303.2696 -37004.7223 308.8491 -61307.9919 -36826.8454 309.9417 -76.4104 -47.0110 350907.2931 -8.3912 -8.5371 PRESSURE: 48494500 -71.8534 50.3853 10.7365 50.3853 -119.529 -254.405 10.7365 -254.405 -241.483 GPRESSURE: 48494500 69.4717 -0.70476 51.659 126.154 -150.97 -156.348 -147.017 -231.088 -286.228 PRESSAVG: 48494500 7.02973 -8.20495 7.33283 -8.20495 -27.0986 -16.1501 7.33283 -16.1501 17.5756 GPRESSAVG: 48494500 7.96543 -8.04488 7.54826 -8.41413 -25.1903 -15.8295 8.98787 -15.2352 17.9276 TIMING: 48494500 CPU: 95066.3, 0.00963941/step Wall: 95066.3, 0.00963941/step, 4.03115 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48494500 1959.0854 10473.3613 6976.1958 84.4363 -81203.8453 358.2553 0.0000 0.0000 24515.9792 -36836.5320 311.5523 -61352.5112 -36656.3662 310.6824 -144.2886 -122.5756 350884.4316 -0.8311 0.2343 WRITING COORDINATES TO DCD FILE AT STEP 48495000 WRITING COORDINATES TO RESTART FILE AT STEP 48495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48495000 -171.492 -20.3237 -138.992 -20.3237 180.161 168.95 -138.992 168.95 408.187 GPRESSURE: 48495000 -66.9753 -18.4922 -169.284 -63.1592 169.607 265.592 -158.174 203.791 376.881 PRESSAVG: 48495000 9.91258 14.2204 1.71638 14.2204 4.0465 28.5472 1.71638 28.5472 -40.827 GPRESSAVG: 48495000 9.5449 13.4834 3.19821 14.4757 6.5649 29.9821 0.431392 27.1105 -42.0388 TIMING: 48495000 CPU: 95071.2, 0.00973033/step Wall: 95071.2, 0.00973033/step, 4.06782 hours remaining, 3952.265625 MB of memory 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 1869.4249 10339.8011 6903.9803 95.8390 -81343.3386 694.5998 0.0000 0.0000 24465.5847 -36974.1087 310.9118 -61439.6934 -36785.5679 310.4701 138.9521 159.8375 352171.6307 -8.9560 -8.6430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48495000 LDB: ============= START OF LOAD BALANCING ============== 95076.3 LDB: ============== END OF LOAD BALANCING =============== 95076.3 LDB: =============== DONE WITH MIGRATION ================ 95076.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95076.6 LDB: Largest compute 100 load 0.043929 is 13.3% of average load 0.330346 LDB: Average compute 0.012401 is 3.8% of average load 0.330346 LDB: TIME 95076.6 LOAD: AVG 0.330346 MAX 0.35978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95076.6 LOAD: AVG 0.330346 MAX 0.35978 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95076.6 LOAD: AVG 0.330346 MAX 0.349704 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95076.6 LDB: =============== DONE WITH MIGRATION ================ 95076.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48495500 226.207 150.611 38.25 150.611 -405.248 12.3274 38.25 12.3274 -57.1675 GPRESSURE: 48495500 201.903 125.559 30.374 318.179 -395.507 -17.8373 107.323 82.5778 -12.9699 PRESSAVG: 48495500 -45.9161 -81.2726 -31.9197 -81.2726 26.0272 54.9465 -31.9197 54.9465 18.1861 GPRESSAVG: 48495500 -44.8091 -79.682 -33.2928 -81.8642 24.9285 54.9757 -31.42 53.4766 17.8453 TIMING: 48495500 CPU: 95076, 0.00966617/step Wall: 95076, 0.00966617/step, 4.03965 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48495500 1876.4802 10350.1727 6948.5562 89.8238 -81033.7529 538.6472 0.0000 0.0000 24209.0322 -37021.0406 307.6515 -61230.0728 -36853.3563 309.9854 -78.7360 -68.8578 352009.7192 -0.5676 -0.6784 PRESSURE: 48496000 -108.556 -19.367 -68.4194 -19.367 42.9388 173.394 -68.4194 173.394 6.22718 GPRESSURE: 48496000 -45.378 0.776878 -162.962 20.3748 195.237 219.585 -77.8585 65.3234 -125.821 PRESSAVG: 48496000 -83.5696 37.7213 -51.2899 37.7213 40.7165 72.6134 -51.2899 72.6134 -1.27222 GPRESSAVG: 48496000 -82.2226 36.5199 -52.8423 39.6938 42.1864 73.573 -52.11 72.5826 -0.0756212 TIMING: 48496000 CPU: 95080.8, 0.00964824/step Wall: 95080.8, 0.00964824/step, 4.03082 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48496000 1891.3430 10521.0421 6943.7610 97.2540 -81551.4643 750.1462 0.0000 0.0000 24400.8036 -36947.1145 310.0886 -61347.9181 -36767.5801 310.6589 -19.7967 8.0126 351308.1753 -14.7085 -13.3706 PRESSURE: 48496500 -242.374 459.662 146.355 459.662 189.376 96.7412 146.355 96.7412 -383.894 GPRESSURE: 48496500 -143.232 570.147 174.105 372.111 3.40713 91.5658 274.372 106.618 -252.817 PRESSAVG: 48496500 -33.0585 74.2744 -17.3886 74.2744 36.039 32.0369 -17.3886 32.0369 14.0313 GPRESSAVG: 48496500 -33.2016 73.1234 -17.2577 74.8225 35.7139 31.7582 -16.1283 31.5327 13.4913 TIMING: 48496500 CPU: 95085.7, 0.00974577/step Wall: 95085.7, 0.00974577/step, 4.07021 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48496500 1917.0419 10310.6793 6961.9596 90.7840 -81506.0940 780.9922 0.0000 0.0000 24109.5899 -37335.0472 306.3878 -61444.6370 -37159.3263 309.4947 -145.6308 -130.8804 351021.0829 5.6706 5.3345 LDB: ============= START OF LOAD BALANCING ============== 95091.8 LDB: ============== END OF LOAD BALANCING =============== 95091.8 LDB: =============== DONE WITH MIGRATION ================ 95091.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95092.2 LDB: Largest compute 100 load 0.045846 is 13.9% of average load 0.330569 LDB: Average compute 0.012461 is 3.8% of average load 0.330569 LDB: TIME 95092.2 LOAD: AVG 0.330569 MAX 0.363985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95092.2 LOAD: AVG 0.330569 MAX 0.363985 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95092.2 LOAD: AVG 0.330569 MAX 0.349866 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95092.2 LDB: =============== DONE WITH MIGRATION ================ 95092.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48497000 -147.575 -247.226 -158.107 -247.226 288.036 -80.7779 -158.107 -80.7779 321.051 GPRESSURE: 48497000 -55.0479 -284.149 -229.354 -181.206 235.136 24.4896 -187.701 -51.356 384.459 PRESSAVG: 48497000 2.928 88.4896 -18.6609 88.4896 71.4975 45.6408 -18.6609 45.6408 -0.936823 GPRESSAVG: 48497000 2.16249 87.2972 -19.8965 85.8527 70.7406 43.7176 -18.2593 45.4663 -1.72848 TIMING: 48497000 CPU: 95090.6, 0.00978785/step Wall: 95090.6, 0.00978785/step, 4.08643 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48497000 1906.2806 10404.8419 6964.8752 85.4326 -81581.4196 765.1154 0.0000 0.0000 24371.3634 -37083.5106 309.7145 -61454.8740 -36903.0245 309.1572 153.8374 188.1826 351230.1940 24.4962 23.7249 PRESSURE: 48497500 -210.171 110.394 398.898 110.394 243.086 -62.8986 398.898 -62.8986 130.546 GPRESSURE: 48497500 -122.798 -47.625 393.976 98.5348 204.939 101.714 47.1823 -115.147 101.63 PRESSAVG: 48497500 -48.9057 -10.5495 1.61355 -10.5495 72.2904 7.59743 1.61355 7.59743 -23.8789 GPRESSAVG: 48497500 -49.2158 -10.5114 0.0819119 -9.8632 73.4061 8.02893 2.22096 8.8962 -23.0312 TIMING: 48497500 CPU: 95095.4, 0.00968038/step Wall: 95095.4, 0.00968038/step, 4.04021 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48497500 1879.7983 10417.7577 6893.9603 93.4830 -81573.2235 722.4312 0.0000 0.0000 24419.9218 -37145.8713 310.3315 -61565.7931 -36973.4837 310.0770 54.4869 61.2570 350540.2079 -0.1648 0.3864 PRESSURE: 48498000 270.098 370.946 -177.872 370.946 199.292 196.248 -177.872 196.248 -75.6157 GPRESSURE: 48498000 122.335 287.821 13.8301 349.608 303.015 232.281 -124.638 32.681 -26.8158 PRESSAVG: 48498000 -65.051 110.575 -2.91749 110.575 30.5741 -5.71781 -2.91749 -5.71781 -0.191691 GPRESSAVG: 48498000 -64.0749 109.886 -1.36183 109.922 31.5712 -1.87401 -3.60805 -4.41139 -0.435044 TIMING: 48498000 CPU: 95100.3, 0.00966839/step Wall: 95100.3, 0.00966839/step, 4.03387 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48498000 1917.3603 10514.6767 6923.3549 103.1531 -81603.1735 701.9390 0.0000 0.0000 24478.9672 -36963.7223 311.0819 -61442.6895 -36783.1043 310.5783 131.2584 132.8447 350650.4444 -11.5562 -10.9796 PRESSURE: 48498500 -297.551 -106.325 63.5545 -106.325 -145.49 -69.9795 63.5545 -69.9795 129.327 GPRESSURE: 48498500 -186.712 -169.103 270.234 -70.4806 -131.468 -101.408 -101.125 -110.223 33.5276 PRESSAVG: 48498500 1.81857 -12.1345 -27.9296 -12.1345 15.5217 14.0956 -27.9296 14.0956 -22.8855 GPRESSAVG: 48498500 2.28849 -11.1984 -26.9112 -11 16.366 12.7782 -27.5411 13.1655 -23.713 TIMING: 48498500 CPU: 95105.1, 0.00970909/step Wall: 95105.1, 0.00970909/step, 4.0495 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48498500 1912.5769 10518.4195 6989.6581 89.3192 -81351.5158 583.3812 0.0000 0.0000 24309.2236 -36948.9373 308.9248 -61258.1609 -36777.3422 310.7527 -104.5713 -94.8841 350729.1160 -1.8484 -1.6862 LDB: ============= START OF LOAD BALANCING ============== 95107.3 LDB: ============== END OF LOAD BALANCING =============== 95107.3 LDB: =============== DONE WITH MIGRATION ================ 95107.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95107.7 LDB: Largest compute 2629 load 0.042883 is 13.0% of average load 0.330515 LDB: Average compute 0.012427 is 3.8% of average load 0.330515 LDB: TIME 95107.7 LOAD: AVG 0.330515 MAX 0.35267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95107.7 LOAD: AVG 0.330515 MAX 0.35267 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95107.7 LOAD: AVG 0.330515 MAX 0.349855 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95107.7 LDB: =============== DONE WITH MIGRATION ================ 95107.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48499000 -295.689 76.4792 -53.9941 76.4792 -497.839 150.597 -53.9941 150.597 -750.749 GPRESSURE: 48499000 -210.197 116.14 -25.2551 9.57404 -481.111 2.78252 117.754 155.028 -761.434 PRESSAVG: 48499000 -19.8786 -50.382 17.4804 -50.382 7.57998 24.7678 17.4804 24.7678 8.01634 GPRESSAVG: 48499000 -20.4304 -48.5669 17.2048 -50.827 6.20601 23.6241 17.6335 26.8313 9.44333 TIMING: 48499000 CPU: 95110, 0.00970839/step Wall: 95110, 0.0097084/step, 4.04786 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48499000 1892.7687 10444.3930 6916.0077 94.4075 -81106.7969 411.4018 0.0000 0.0000 24497.1820 -36850.6364 311.3134 -61347.8184 -36674.8373 311.0972 -514.7589 -484.2476 351919.0531 -1.4274 -1.5937 PRESSURE: 48499500 -189.756 -463.338 173.272 -463.338 599.135 -30.2017 173.272 -30.2017 -476.51 GPRESSURE: 48499500 -132.27 -304.342 190.401 -371.074 449.248 -51.1828 -3.26319 51.0893 -326.378 PRESSAVG: 48499500 -30.9361 -15.2928 -22.6325 -15.2928 -7.80873 3.12518 -22.6325 3.12518 3.79198 GPRESSAVG: 48499500 -29.7583 -16.3575 -22.5855 -16.9444 -9.35943 2.75243 -23.3834 4.96482 3.54151 TIMING: 48499500 CPU: 95114.8, 0.00963404/step Wall: 95114.8, 0.00963404/step, 4.01552 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48499500 1870.8526 10381.0169 6913.4137 93.9472 -81198.9383 676.5098 0.0000 0.0000 24377.8593 -36885.3387 309.7970 -61263.1980 -36708.0457 309.8487 -22.3771 -3.1331 353343.2950 -11.6510 -11.8587 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 -114.628 134.892 -256.052 134.892 -615.263 -57.2718 -256.052 -57.2718 -684.74 GPRESSURE: 48500000 -100.977 168.129 -216.113 111.498 -484.299 -98.4228 -327.997 173.264 -794.781 PRESSAVG: 48500000 -26.7607 41.4136 56.1483 41.4136 25.5781 12.229 56.1483 12.229 7.20339 GPRESSAVG: 48500000 -25.6324 44.1032 54.7987 42.4747 25.1633 13.2305 55.3844 11.1092 7.18609 TIMING: 48500000 CPU: 95119.7, 0.00977935/step Wall: 95119.7, 0.00977935/step, 4.07473 hours remaining, 3952.265625 MB of memory 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 1918.2401 10402.4493 6942.9949 80.8733 -81487.0177 631.3495 0.0000 0.0000 24474.1557 -37036.9549 311.0208 -61511.1106 -36856.1435 311.1016 -471.5436 -460.0187 351970.6664 2.0069 2.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500000 LDB: ============= START OF LOAD BALANCING ============== 95122.9 LDB: ============== END OF LOAD BALANCING =============== 95122.9 LDB: =============== DONE WITH MIGRATION ================ 95122.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95123.2 LDB: Largest compute 132 load 0.043577 is 13.3% of average load 0.328880 LDB: Average compute 0.012390 is 3.8% of average load 0.328880 LDB: TIME 95123.2 LOAD: AVG 0.32888 MAX 0.360365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95123.3 LOAD: AVG 0.32888 MAX 0.360365 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95123.3 LOAD: AVG 0.32888 MAX 0.348106 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95123.3 LDB: =============== DONE WITH MIGRATION ================ 95123.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48500500 545.194 -181.381 -191.234 -181.381 160.563 -116.804 -191.234 -116.804 29.1628 GPRESSURE: 48500500 458.919 -61.8974 -277.29 -176.672 248.588 -91.8549 -34.3479 -95.3279 -5.03383 PRESSAVG: 48500500 -12.1039 -50.497 47.6723 -50.497 46.9053 -31.0296 47.6723 -31.0296 17.7472 GPRESSAVG: 48500500 -12.781 -48.7335 47.5556 -50.2304 46.789 -30.3074 46.1763 -31.6846 18.0085 TIMING: 48500500 CPU: 95124.6, 0.00973059/step Wall: 95124.6, 0.00973059/step, 4.05306 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48500500 1940.7387 10380.2001 6952.9603 89.3480 -81403.1475 762.8489 0.0000 0.0000 24426.2546 -36850.7969 310.4120 -61277.0515 -36675.9100 310.4127 244.9734 234.1579 352077.1062 17.5162 17.3388 PRESSURE: 48501000 -509.927 -90.51 117.87 -90.51 546.407 25.8679 117.87 25.8679 -119.946 GPRESSURE: 48501000 -320.384 0.975679 249.387 -95.9916 502.194 -108.466 181.729 69.8316 -185.041 PRESSAVG: 48501000 0.784374 76.5743 56.5699 76.5743 17.2969 -59.9018 56.5699 -59.9018 -8.23752 GPRESSAVG: 48501000 1.99726 78.6355 54.6942 75.3081 15.5919 -62.658 58.9799 -57.9798 -9.39164 TIMING: 48501000 CPU: 95129.5, 0.00979762/step Wall: 95129.5, 0.00979762/step, 4.07962 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48501000 1918.6320 10460.2177 6933.4743 90.4707 -81164.6256 572.0761 0.0000 0.0000 24275.8177 -36913.9371 308.5003 -61189.7548 -36740.1578 310.7637 -27.8220 -1.0772 352324.3837 3.2813 2.7325 PRESSURE: 48501500 653.965 167.008 -275.434 167.008 212.285 -113.546 -275.434 -113.546 164.965 GPRESSURE: 48501500 597.631 59.8956 -70.397 425.25 312.859 -24.9638 -183.343 -153.264 200.684 PRESSAVG: 48501500 2.84309 8.26949 35.3401 8.26949 -8.83108 -45.8833 35.3401 -45.8833 33.278 GPRESSAVG: 48501500 2.46267 6.45014 35.8126 7.10796 -8.42724 -44.7999 35.0414 -48.8085 34.0476 TIMING: 48501500 CPU: 95134.4, 0.00979264/step Wall: 95134.4, 0.00979264/step, 4.07619 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48501500 1934.6558 10416.5729 6963.0189 86.1981 -81694.4639 799.7947 0.0000 0.0000 24441.6513 -37052.5720 310.6077 -61494.2233 -36868.1677 310.2615 343.7384 370.3913 350984.9219 9.0967 9.3610 LDB: ============= START OF LOAD BALANCING ============== 95138.5 LDB: ============== END OF LOAD BALANCING =============== 95138.5 LDB: =============== DONE WITH MIGRATION ================ 95138.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95138.9 LDB: Largest compute 2523 load 0.044756 is 13.6% of average load 0.329632 LDB: Average compute 0.012377 is 3.8% of average load 0.329632 LDB: TIME 95138.9 LOAD: AVG 0.329632 MAX 0.35258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95138.9 LOAD: AVG 0.329632 MAX 0.35258 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95138.9 LOAD: AVG 0.329632 MAX 0.34892 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95138.9 LDB: =============== DONE WITH MIGRATION ================ 95138.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48502000 589.42 222.588 276.95 222.588 752.88 267.643 276.95 267.643 -260.364 GPRESSURE: 48502000 670.372 336.086 156.964 252.769 738.444 439.009 319.377 137.943 -216.806 PRESSAVG: 48502000 38.1043 55.6375 -4.97735 55.6375 -42.2191 4.86334 -4.97735 4.86334 2.31758 GPRESSAVG: 48502000 38.7791 54.3585 -6.4955 55.2382 -43.4163 7.14239 -2.76533 4.97916 2.69936 TIMING: 48502000 CPU: 95139.2, 0.00977254/step Wall: 95139.2, 0.00977254/step, 4.06646 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48502000 1946.4458 10423.3701 6946.1963 96.0729 -81658.4549 771.2228 0.0000 0.0000 24398.5978 -37076.5492 310.0606 -61475.1470 -36895.9227 310.2778 360.6452 397.3368 350164.3010 -0.5991 -0.6459 PRESSURE: 48502500 438.289 300.505 -145.174 300.505 437.883 -60.7554 -145.174 -60.7554 -162.003 GPRESSURE: 48502500 342.524 271.27 -195.267 143.474 550.608 -235.945 -43.2028 -41.3579 -169.105 PRESSAVG: 48502500 -24.8369 55.1412 1.15778 55.1412 58.1905 0.49937 1.15778 0.49937 10.3702 GPRESSAVG: 48502500 -26.3082 54.3997 2.52014 54.8574 57.6617 -2.19717 0.888473 0.372326 9.65855 TIMING: 48502500 CPU: 95144.1, 0.0097407/step Wall: 95144.1, 0.0097407/step, 4.05186 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48502500 1877.5581 10326.9941 6936.8892 91.1585 -81617.3098 703.9499 0.0000 0.0000 24487.8713 -37192.8887 311.1951 -61680.7600 -37008.6644 310.2644 238.0562 241.3424 352709.1802 14.5746 13.6707 PRESSURE: 48503000 -113.956 -40.2593 29.6471 -40.2593 -263.102 -88.8115 29.6471 -88.8115 140.518 GPRESSURE: 48503000 -138.595 -202.239 68.7931 -36.9197 -79.8562 -102.04 57.4846 -56.8629 55.4947 PRESSAVG: 48503000 1.97324 -24.9637 -23.4148 -24.9637 42.6497 -34.8124 -23.4148 -34.8124 -14.0102 GPRESSAVG: 48503000 3.36413 -25.5056 -23.4366 -25.9465 41.3171 -33.9915 -24.0294 -32.7431 -12.315 TIMING: 48503000 CPU: 95149, 0.00970014/step Wall: 95149, 0.00970014/step, 4.03364 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48503000 1904.6256 10509.1372 6948.3220 98.8655 -81439.9131 557.7644 0.0000 0.0000 24409.6984 -37011.5000 310.2016 -61421.1984 -36835.6697 310.2129 -78.8466 -54.3189 351056.8528 10.2043 10.7887 LDB: ============= START OF LOAD BALANCING ============== 95154.1 LDB: ============== END OF LOAD BALANCING =============== 95154.1 LDB: =============== DONE WITH MIGRATION ================ 95154.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95154.4 LDB: Largest compute 2527 load 0.045346 is 13.8% of average load 0.329453 LDB: Average compute 0.012406 is 3.8% of average load 0.329453 LDB: TIME 95154.5 LOAD: AVG 0.329453 MAX 0.36483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95154.5 LOAD: AVG 0.329453 MAX 0.36483 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95154.5 LOAD: AVG 0.329453 MAX 0.348449 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95154.5 LDB: =============== DONE WITH MIGRATION ================ 95154.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48503500 -263.704 30.776 202.194 30.776 -229.39 -16.4995 202.194 -16.4995 209.766 GPRESSURE: 48503500 -101.454 -50.4977 270.234 41.7814 -230.189 -15.8248 143.246 12.9446 166.13 PRESSAVG: 48503500 -37.761 -14.8898 2.82575 -14.8898 75.1399 61.5053 2.82575 61.5053 -39.1745 GPRESSAVG: 48503500 -37.744 -14.5469 1.85597 -14.5466 76.4243 61.449 3.31894 61.0532 -38.9903 TIMING: 48503500 CPU: 95153.8, 0.00970533/step Wall: 95153.8, 0.00970533/step, 4.03445 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48503500 1869.4300 10399.3525 6939.9604 87.1949 -81244.5653 478.3435 0.0000 0.0000 24514.5034 -36955.7806 311.5335 -61470.2839 -36784.6386 310.8180 -94.4429 -55.1712 352560.4310 -0.5985 -0.1034 PRESSURE: 48504000 -712.691 98.904 -193.784 98.904 -183.656 -158.322 -193.784 -158.322 -493.431 GPRESSURE: 48504000 -822.052 205.349 -203.461 138.715 15.6538 -5.11176 -37.3198 -200.914 -495.414 PRESSAVG: 48504000 16.3439 -49.1907 9.25259 -49.1907 -17.9511 5.22847 9.25259 5.22847 -18.4061 GPRESSAVG: 48504000 15.5905 -50.1435 9.66542 -50.2912 -20.0981 5.61909 10.2333 7.81488 -18.7453 TIMING: 48504000 CPU: 95158.7, 0.00972735/step Wall: 95158.7, 0.00972735/step, 4.04225 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48504000 1878.1200 10383.7431 6992.7141 100.6123 -81359.2921 554.3460 0.0000 0.0000 24528.2757 -36921.4810 311.7085 -61449.7567 -36745.6125 309.8082 -463.2596 -433.9372 352564.4665 -6.6711 -7.7509 PRESSURE: 48504500 331.708 -347.696 -263.171 -347.696 235.622 -54.0996 -263.171 -54.0996 -286.558 GPRESSURE: 48504500 521.711 -331.666 -142.078 -246.698 167.492 -64.2767 -285.708 48.6866 -332.948 PRESSAVG: 48504500 31.5637 23.3584 -30.2457 23.3584 15.2352 2.03413 -30.2457 2.03413 -23.1988 GPRESSAVG: 48504500 31.5958 24.963 -30.6163 23.6893 16.811 2.20776 -29.5054 1.82501 -25.6944 TIMING: 48504500 CPU: 95163.6, 0.00979187/step Wall: 95163.6, 0.00979187/step, 4.06771 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48504500 1887.1332 10362.5384 6901.3411 91.3651 -81291.5250 674.0542 0.0000 0.0000 24665.8727 -36709.2202 313.4571 -61375.0929 -36532.2711 311.8521 93.5906 118.7514 351660.7179 7.8667 7.5708 LDB: ============= START OF LOAD BALANCING ============== 95169.7 LDB: ============== END OF LOAD BALANCING =============== 95169.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95169.7 LDB: ============= START OF LOAD BALANCING ============== 95170 LDB: Largest compute 100 load 0.045094 is 13.7% of average load 0.328167 LDB: Average compute 0.012402 is 3.8% of average load 0.328167 LDB: TIME 95170 LOAD: AVG 0.328167 MAX 0.355837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95170 LOAD: AVG 0.328167 MAX 0.355837 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95170 LOAD: AVG 0.328167 MAX 0.346884 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95170 LDB: =============== DONE WITH MIGRATION ================ 95170 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48505000 WRITING COORDINATES TO RESTART FILE AT STEP 48505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48505000 390.116 -94.6558 3.20928 -94.6558 599.319 -334.165 3.20928 -334.165 135.188 GPRESSURE: 48505000 392.911 -37.8081 8.64939 -169.687 567.713 -301.836 -137.789 -415.977 219.012 PRESSAVG: 48505000 -23.6961 36.4525 2.57743 36.4525 25.0236 -35.1138 2.57743 -35.1138 16.8846 GPRESSAVG: 48505000 -24.4609 34.8933 3.09157 36.1841 24.7136 -35.101 -0.288342 -35.6818 17.4533 TIMING: 48505000 CPU: 95168.4, 0.00974075/step Wall: 95168.4, 0.00974076/step, 4.04512 hours remaining, 3952.265625 MB of memory 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 1865.9136 10568.4270 6936.1907 89.6287 -81496.6623 840.4675 0.0000 0.0000 24309.2245 -36886.8103 308.9248 -61196.0348 -36712.0323 311.4958 374.8743 393.2121 351520.7581 6.0707 5.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48505000 PRESSURE: 48505500 162.488 -297.44 90.4438 -297.44 -358.365 188.42 90.4438 188.42 337.776 GPRESSURE: 48505500 206.043 -319.683 159.799 -93.3345 -312.193 169.996 321.993 159.129 305.495 PRESSAVG: 48505500 8.16974 -36.8716 -7.04811 -36.8716 -1.43361 7.1013 -7.04811 7.1013 -15.4103 GPRESSAVG: 48505500 7.32403 -37.9871 -7.11563 -37.668 -1.38862 5.33745 -5.02965 7.83106 -14.8646 TIMING: 48505500 CPU: 95173.3, 0.00977663/step Wall: 95173.3, 0.00977663/step, 4.05866 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48505500 1911.1644 10552.7670 6854.9151 90.3929 -81318.6770 526.9248 0.0000 0.0000 24511.3456 -36871.1673 311.4934 -61382.5129 -36690.4142 311.4414 47.2996 66.4486 352308.4742 -2.8914 -2.9764 PRESSURE: 48506000 597.593 135.439 248.853 135.439 115.843 79.8716 248.853 79.8716 473.921 GPRESSURE: 48506000 662.608 -25.756 165.927 126.417 83.4908 56.3158 123.829 50.1562 515.053 PRESSAVG: 48506000 11.5768 -21.0322 11.0893 -21.0322 -50.4322 -5.5919 11.0893 -5.5919 -6.33217 GPRESSAVG: 48506000 11.9019 -19.4252 8.97255 -17.489 -50.6038 -5.8429 10.9344 -5.7614 -6.74903 TIMING: 48506000 CPU: 95178.2, 0.00975804/step Wall: 95178.2, 0.00975804/step, 4.04959 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48506000 1942.7534 10433.1882 6959.6548 85.9050 -81391.2938 655.5348 0.0000 0.0000 24455.7797 -36858.4778 310.7872 -61314.2576 -36675.8860 310.5166 395.7855 420.3840 350919.3999 -15.0625 -15.1503 PRESSURE: 48506500 -562.34 -334.625 -55.6455 -334.625 -332.405 -328.035 -55.6455 -328.035 -320.801 GPRESSURE: 48506500 -387.383 -310.991 -48.4753 -242.286 -353.284 -426.926 -8.1518 -133.557 -371.577 PRESSAVG: 48506500 -45.251 21.8106 -22.2891 21.8106 42.0484 7.42793 -22.2891 7.42793 -1.28357 GPRESSAVG: 48506500 -45.9609 24.8112 -21.9607 22.2411 43.8513 8.46866 -23.3301 6.53799 -1.36717 TIMING: 48506500 CPU: 95183.1, 0.00979755/step Wall: 95183.1, 0.00979755/step, 4.06462 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48506500 1971.0050 10394.7169 6938.8285 89.9784 -81367.5051 694.4969 0.0000 0.0000 24405.6639 -36872.8157 310.1504 -61278.4796 -36690.2005 311.8454 -405.1818 -370.7480 350859.0818 -1.4954 -1.1589 LDB: ============= START OF LOAD BALANCING ============== 95185.3 LDB: ============== END OF LOAD BALANCING =============== 95185.3 LDB: =============== DONE WITH MIGRATION ================ 95185.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95185.7 LDB: Largest compute 2547 load 0.043864 is 13.3% of average load 0.329567 LDB: Average compute 0.012461 is 3.8% of average load 0.329567 LDB: TIME 95185.7 LOAD: AVG 0.329567 MAX 0.354318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95185.7 LOAD: AVG 0.329567 MAX 0.354318 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95185.7 LOAD: AVG 0.329567 MAX 0.348981 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95185.7 LDB: =============== DONE WITH MIGRATION ================ 95185.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48507000 -55.7975 60.5435 -359.248 60.5435 -347.786 65.1164 -359.248 65.1164 130.757 GPRESSURE: 48507000 -84.4098 -15.4248 -502.735 55.9513 -227.878 2.36462 -312.84 30.8597 162.577 PRESSAVG: 48507000 44.517 -8.3321 28.1041 -8.3321 -65.61 22.0927 28.1041 22.0927 12.3123 GPRESSAVG: 48507000 43.1331 -9.61698 28.338 -8.09572 -63.942 22.5636 29.59 19.624 11.6767 TIMING: 48507000 CPU: 95188, 0.0097652/step Wall: 95188, 0.0097652/step, 4.04985 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48507000 1906.7942 10434.4707 6926.7559 85.4994 -81350.2358 568.9681 0.0000 0.0000 24513.3984 -36914.3492 311.5195 -61427.7475 -36728.2675 310.9410 -90.9422 -49.9036 351309.9059 -2.9269 -3.0441 PRESSURE: 48507500 -542.296 -205.628 263.155 -205.628 -483.765 -223.863 263.155 -223.863 -431.08 GPRESSURE: 48507500 -413.943 -222.215 241.367 -139.36 -562.254 -313.813 59.957 -330.526 -439.263 PRESSAVG: 48507500 -18.5059 49.1056 52.3783 49.1056 57.3799 -1.55682 52.3783 -1.55682 12.5874 GPRESSAVG: 48507500 -17.2066 48.4196 50.3927 49.8968 54.6135 -2.49172 52.7477 -0.596791 11.7412 TIMING: 48507500 CPU: 95192.9, 0.00978721/step Wall: 95192.9, 0.00978721/step, 4.05761 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48507500 1992.9787 10594.9139 6906.8463 95.2802 -81308.6337 422.6887 0.0000 0.0000 24484.8680 -36811.0579 311.1569 -61295.9259 -36635.9838 310.4986 -485.7138 -471.8199 350455.4215 17.1538 16.3827 PRESSURE: 48508000 -618.211 349.893 45.9738 349.893 297.551 154.58 45.9738 154.58 430 GPRESSURE: 48508000 -443.894 323.989 -14.0644 385.344 331.865 10.327 -43.6037 96.637 331.159 PRESSAVG: 48508000 -86.7118 -30.7961 9.17824 -30.7961 86.7841 -7.20057 9.17824 -7.20057 12.8961 GPRESSAVG: 48508000 -88.7694 -32.0328 11.0593 -30.845 86.087 -5.86518 8.35677 -7.75754 12.4449 TIMING: 48508000 CPU: 95197.8, 0.00979569/step Wall: 95197.8, 0.00979569/step, 4.05977 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48508000 1954.4888 10506.4293 6969.5314 91.2170 -81583.1029 766.5812 0.0000 0.0000 24315.5787 -36979.2765 309.0055 -61294.8553 -36806.6125 310.9282 36.4467 73.0434 351484.1214 4.3228 3.2542 LDB: ============= START OF LOAD BALANCING ============== 95201 LDB: ============== END OF LOAD BALANCING =============== 95201 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95201 LDB: ============= START OF LOAD BALANCING ============== 95201.4 LDB: Largest compute 100 load 0.044184 is 13.4% of average load 0.330011 LDB: Average compute 0.012435 is 3.8% of average load 0.330011 LDB: TIME 95201.4 LOAD: AVG 0.330011 MAX 0.3582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95201.4 LOAD: AVG 0.330011 MAX 0.3582 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95201.4 LOAD: AVG 0.330011 MAX 0.349601 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95201.4 LDB: =============== DONE WITH MIGRATION ================ 95201.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48508500 -131.319 -213.125 9.60296 -213.125 -543.583 -96.9509 9.60296 -96.9509 -793.632 GPRESSURE: 48508500 -41.401 -163.609 82.6463 -49.9012 -524.748 85.1695 -54.2575 -121.596 -822.16 PRESSAVG: 48508500 -7.16222 -52.4724 -15.9832 -52.4724 30.6133 -17.7551 -15.9832 -17.7551 8.64929 GPRESSAVG: 48508500 -8.92297 -53.138 -16.4735 -53.6339 30.6331 -17.9387 -15.7246 -19.1459 10.3791 TIMING: 48508500 CPU: 95202.7, 0.00977024/step Wall: 95202.7, 0.00977024/step, 4.04786 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48508500 1918.8883 10471.2546 6952.2630 91.3096 -81471.5854 607.4370 0.0000 0.0000 24867.4368 -36562.9961 316.0186 -61430.4329 -36379.2038 311.6457 -489.5111 -462.7696 351296.1403 10.7001 10.6964 PRESSURE: 48509000 -370.59 -11.8829 135.477 -11.8829 -69.6917 -34.3779 135.477 -34.3779 -190.239 GPRESSURE: 48509000 -352.465 19.4212 159.954 6.40891 -76.9858 -122.71 91.0994 -119.281 -179.826 PRESSAVG: 48509000 -2.25951 -1.46038 -2.25105 -1.46038 -8.13868 -39.2562 -2.25105 -39.2562 -19.6755 GPRESSAVG: 48509000 -3.46878 -0.109067 -3.12527 -0.242342 -6.12233 -40.2457 -0.714464 -39.6474 -21.1821 TIMING: 48509000 CPU: 95207.5, 0.00966762/step Wall: 95207.5, 0.00966762/step, 4.00401 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48509000 1877.6947 10445.9601 6926.6099 104.4574 -81284.7283 434.4361 0.0000 0.0000 24565.4862 -36930.0839 312.1814 -61495.5701 -36751.0941 311.6085 -210.1733 -203.0922 352026.1719 -10.0246 -10.2577 PRESSURE: 48509500 -558.723 61.8518 86.137 61.8518 -164.585 -138.885 86.137 -138.885 205.763 GPRESSURE: 48509500 -461.161 101.482 54.9316 156.669 -94.0779 30.4821 273.456 0.200214 145.078 PRESSAVG: 48509500 7.88309 5.52674 -64.153 5.52674 -5.04942 -48.5379 -64.153 -48.5379 7.56961 GPRESSAVG: 48509500 7.58324 4.10205 -62.8612 5.41444 -5.37448 -49.5995 -65.6852 -48.4796 6.94036 TIMING: 48509500 CPU: 95212.3, 0.00965851/step Wall: 95212.3, 0.00965851/step, 3.99889 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48509500 1845.8445 10386.1190 6966.8655 96.9444 -81496.5431 652.7112 0.0000 0.0000 24580.3869 -36967.6716 312.3708 -61548.0584 -36786.6965 310.2505 -172.5153 -136.7203 351402.6656 3.4678 3.0497 LDB: ============= START OF LOAD BALANCING ============== 95216.5 LDB: ============== END OF LOAD BALANCING =============== 95216.5 LDB: =============== DONE WITH MIGRATION ================ 95216.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95216.8 LDB: Largest compute 100 load 0.043970 is 13.4% of average load 0.329316 LDB: Average compute 0.012448 is 3.8% of average load 0.329316 LDB: TIME 95216.9 LOAD: AVG 0.329316 MAX 0.351026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95216.9 LOAD: AVG 0.329316 MAX 0.351026 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95216.9 LOAD: AVG 0.329316 MAX 0.348872 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95216.9 LDB: =============== DONE WITH MIGRATION ================ 95216.9 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 65.7259 -67.3633 -98.2336 -67.3633 -95.2474 97.0882 -98.2336 97.0882 -396.1 GPRESSURE: 48510000 42.1284 20.1341 -206.482 -65.1028 28.0775 75.2788 -67.0551 187.753 -416.52 PRESSAVG: 48510000 -8.17099 54.8862 -29.4865 54.8862 -0.0274787 -3.78383 -29.4865 -3.78383 -3.53653 GPRESSAVG: 48510000 -10.7552 53.1969 -30.2408 54.2967 -0.256865 -1.47474 -28.4128 -6.19552 -2.90019 TIMING: 48510000 CPU: 95217.2, 0.00973121/step Wall: 95217.2, 0.00973121/step, 4.02764 hours remaining, 3952.265625 MB of memory 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 1850.1159 10414.3436 6988.9954 82.2567 -81471.7513 673.5050 0.0000 0.0000 24465.7876 -36996.7471 310.9144 -61462.5347 -36808.8390 310.5118 -141.8738 -115.4380 349574.1732 -3.9117 -4.6374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48510000 PRESSURE: 48510500 -77.4424 -317.434 462.886 -317.434 -135.832 -115.669 462.886 -115.669 538.119 GPRESSURE: 48510500 -55.609 -408.364 318.455 -341.713 1.58034 55.3442 339.221 -84.9881 441.617 PRESSAVG: 48510500 26.0028 -16.6176 -42.5391 -16.6176 -31.2931 -1.20365 -42.5391 -1.20365 9.09248 GPRESSAVG: 48510500 27.31 -17.3268 -43.5161 -17.7504 -32.4621 -1.47888 -45.3439 -1.55418 10.6166 TIMING: 48510500 CPU: 95222.1, 0.00972076/step Wall: 95222.1, 0.00972077/step, 4.02197 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48510500 1931.8375 10574.4041 6878.0161 96.2549 -81187.2362 473.8488 0.0000 0.0000 24122.4746 -37110.4002 306.5515 -61232.8748 -36932.5308 309.8882 108.2814 129.1960 351248.5893 1.2674 1.8215 PRESSURE: 48511000 -223.435 -95.9644 -268.233 -95.9644 -880.255 28.2798 -268.233 28.2798 -105.228 GPRESSURE: 48511000 -162.511 -14.5558 -272.134 20.5429 -811.296 53.5247 -196.662 10.5095 -109.314 PRESSAVG: 48511000 46.1384 -6.27098 28.4422 -6.27098 -18.8033 1.31925 28.4422 1.31925 37.7168 GPRESSAVG: 48511000 46.4274 -4.00465 29.4 -5.89272 -19.9587 1.12597 31.3805 1.9883 38.012 TIMING: 48511000 CPU: 95226.9, 0.00969091/step Wall: 95226.9, 0.00969091/step, 4.00827 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48511000 1927.3977 10524.5138 7000.6842 88.9475 -81207.1898 413.9990 0.0000 0.0000 24520.0685 -36731.5791 311.6042 -61251.6476 -36549.6508 309.9525 -402.9729 -361.0404 351335.3019 21.6839 21.4936 LDB: ============= START OF LOAD BALANCING ============== 95232 LDB: ============== END OF LOAD BALANCING =============== 95232 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95232 LDB: ============= START OF LOAD BALANCING ============== 95232.4 LDB: Largest compute 2528 load 0.048175 is 14.6% of average load 0.330509 LDB: Average compute 0.012423 is 3.8% of average load 0.330509 LDB: TIME 95232.4 LOAD: AVG 0.330509 MAX 0.354884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95232.4 LOAD: AVG 0.330509 MAX 0.354884 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95232.4 LOAD: AVG 0.330509 MAX 0.349761 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95232.4 LDB: =============== DONE WITH MIGRATION ================ 95232.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48511500 -104.155 -191.888 -122.738 -191.888 -380.445 -46.0497 -122.738 -46.0497 -213.42 GPRESSURE: 48511500 -102.242 -149.581 -199.462 -312.619 -281.177 18.5714 -267.574 119.058 -178.143 PRESSAVG: 48511500 53.2411 9.75421 1.1841 9.75421 -49.7661 39.375 1.1841 39.375 15.6974 GPRESSAVG: 48511500 51.9242 7.51318 3.2756 9.64699 -47.3758 38.7537 1.14638 40.0271 14.8076 TIMING: 48511500 CPU: 95231.7, 0.00966951/step Wall: 95231.7, 0.00966951/step, 3.99808 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48511500 1904.1197 10553.7494 6995.3075 93.5188 -81701.7023 634.7562 0.0000 0.0000 24545.9150 -36974.3359 311.9327 -61520.2509 -36787.4997 310.9722 -232.6738 -187.1874 350236.6260 6.3908 6.4520 PRESSURE: 48512000 -67.0284 -114.171 -93.2268 -114.171 32.5936 343.807 -93.2268 343.807 -215.341 GPRESSURE: 48512000 -7.34487 197.728 76.4931 -190.155 24.9978 331.327 -20.3272 297.817 -184.373 PRESSAVG: 48512000 -9.11563 -13.1324 25.2741 -13.1324 11.2678 15.9262 25.2741 15.9262 -1.03809 GPRESSAVG: 48512000 -9.28522 -13.1108 24.3044 -12.1911 11.1675 13.8201 25.7362 15.2552 -0.837542 TIMING: 48512000 CPU: 95236.6, 0.00970341/step Wall: 95236.6, 0.00970341/step, 4.01074 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48512000 1881.1880 10518.6612 6922.7522 87.9959 -81640.2934 718.1694 0.0000 0.0000 24528.7773 -36982.7494 311.7149 -61511.5267 -36793.2824 310.5358 -83.2587 -55.5734 349731.8951 0.3713 0.3482 PRESSURE: 48512500 -924.025 60.2646 11.8065 60.2646 -268.548 44.929 11.8065 44.929 551.687 GPRESSURE: 48512500 -814.379 -25.9614 114.966 163.531 -209.189 65.0724 -131.301 20.3026 514.388 PRESSAVG: 48512500 -61.7438 -15.0659 -46.7734 -15.0659 80.7851 6.61846 -46.7734 6.61846 -2.48158 GPRESSAVG: 48512500 -60.1788 -15.8275 -45.9454 -15.7128 79.2404 6.88742 -46.7471 3.9434 -3.57228 TIMING: 48512500 CPU: 95241.4, 0.00969864/step Wall: 95241.4, 0.00969864/step, 4.00743 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48512500 1913.9295 10302.2149 6926.3203 84.5834 -81074.9368 478.2897 0.0000 0.0000 24512.3383 -36857.2606 311.5060 -61369.5989 -36676.0627 310.6689 -213.6289 -169.7265 351729.5739 5.5199 5.1631 LDB: ============= START OF LOAD BALANCING ============== 95247.5 LDB: ============== END OF LOAD BALANCING =============== 95247.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95247.5 LDB: ============= START OF LOAD BALANCING ============== 95247.9 LDB: Largest compute 2527 load 0.045371 is 13.8% of average load 0.328638 LDB: Average compute 0.012410 is 3.8% of average load 0.328638 LDB: TIME 95247.9 LOAD: AVG 0.328638 MAX 0.348753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95247.9 LOAD: AVG 0.328638 MAX 0.348753 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95247.9 LOAD: AVG 0.328638 MAX 0.345854 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95247.9 LDB: =============== DONE WITH MIGRATION ================ 95247.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48513000 345.021 43.6772 -155.319 43.6772 -205.183 107.22 -155.319 107.22 196.226 GPRESSURE: 48513000 260.976 251.769 -66.5113 -135.987 -135.6 59.0128 -132.285 112.904 364.866 PRESSAVG: 48513000 -48.668 18.5044 -37.875 18.5044 57.8844 0.981746 -37.875 0.981746 -5.79616 GPRESSAVG: 48513000 -48.7202 20.4063 -37.5892 20.2659 58.489 0.523051 -36.3659 1.25102 -5.98062 TIMING: 48513000 CPU: 95246.3, 0.00967225/step Wall: 95246.3, 0.00967225/step, 3.99518 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48513000 1959.2591 10230.6001 6940.8080 90.4977 -81577.3807 738.5402 0.0000 0.0000 24515.0546 -37102.6210 311.5405 -61617.6756 -36923.2018 310.9382 112.0213 163.4139 351526.6710 1.1401 1.2627 PRESSURE: 48513500 -2.88764 4.68219 -166.116 4.68219 -74.0993 105.176 -166.116 105.176 70.806 GPRESSURE: 48513500 -32.3036 159.49 -193.848 72.1066 20.3065 78.5752 -52.2182 -292.127 131.184 PRESSAVG: 48513500 -46.389 2.37877 7.28748 2.37877 -4.76289 -28.6102 7.28748 -28.6102 2.09048 GPRESSAVG: 48513500 -46.8477 2.1988 6.81424 3.36295 -3.0128 -28.7043 6.70847 -27.2472 2.49975 TIMING: 48513500 CPU: 95251.1, 0.00966557/step Wall: 95251.1, 0.00966557/step, 3.99108 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48513500 1946.3813 10260.1685 6947.4913 89.0307 -81547.2047 779.2908 0.0000 0.0000 24256.1762 -37268.6660 308.2506 -61524.8422 -37090.8971 309.7451 -2.0603 39.7290 350941.6184 -16.3538 -15.7869 PRESSURE: 48514000 73.4535 -226.43 89.9037 -226.43 277.793 -80.4725 89.9037 -80.4725 38.1749 GPRESSURE: 48514000 74.6218 -103.269 63.929 -12.807 332.453 -56.6632 -64.7385 -46.6402 50.4989 PRESSAVG: 48514000 2.86199 -42.7529 -26.6108 -42.7529 -25.5209 -17.414 -26.6108 -17.414 4.92634 GPRESSAVG: 48514000 3.26618 -41.6756 -27.116 -43.5796 -24.4494 -16.4381 -24.6225 -16.6038 4.86127 TIMING: 48514000 CPU: 95255.9, 0.00965293/step Wall: 95255.9, 0.00965293/step, 3.98451 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48514000 1877.8830 10243.8273 6919.5989 97.1735 -81463.2836 686.5183 0.0000 0.0000 24240.2761 -37398.0066 308.0486 -61638.2827 -37226.4947 308.2797 129.8072 152.5245 349726.3025 -5.9109 -5.4406 PRESSURE: 48514500 -143.915 -51.7805 -74.803 -51.7805 688.386 98.2604 -74.803 98.2604 23.2322 GPRESSURE: 48514500 -83.771 90.432 173.244 -8.43096 712.712 141.464 -272.65 55.4199 23.7635 PRESSAVG: 48514500 -96.4458 -55.9299 35.8228 -55.9299 85.7347 36.5059 35.8228 36.5059 -16.6424 GPRESSAVG: 48514500 -97.3689 -55.5207 38.1745 -55.8796 85.0343 35.9465 37.3648 36.0459 -15.4985 TIMING: 48514500 CPU: 95260.8, 0.00973147/step Wall: 95260.8, 0.00973147/step, 4.01558 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48514500 1973.9754 10417.6334 6933.8039 91.3814 -81788.6358 857.5836 0.0000 0.0000 24195.9786 -37318.2795 307.4856 -61514.2581 -37156.6585 307.5949 189.2341 217.5682 350637.8930 -9.1178 -9.2777 LDB: ============= START OF LOAD BALANCING ============== 95263 LDB: ============== END OF LOAD BALANCING =============== 95263 LDB: =============== DONE WITH MIGRATION ================ 95263 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95263.4 LDB: Largest compute 2547 load 0.044514 is 13.5% of average load 0.329733 LDB: Average compute 0.012420 is 3.8% of average load 0.329733 LDB: TIME 95263.4 LOAD: AVG 0.329733 MAX 0.357685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95263.4 LOAD: AVG 0.329733 MAX 0.357685 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95263.4 LOAD: AVG 0.329733 MAX 0.348736 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95263.4 LDB: =============== DONE WITH MIGRATION ================ 95263.4 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 -124.726 157.977 -458.982 157.977 547.237 21.1896 -458.982 21.1896 85.2949 GPRESSURE: 48515000 -5.53724 124.883 -415.251 35.3868 433.435 43.1532 -429.689 146.743 100.258 PRESSAVG: 48515000 -48.348 3.65443 -20.691 3.65443 20.7971 3.47345 -20.691 3.47345 7.10014 GPRESSAVG: 48515000 -49.9703 3.61406 -20.156 4.82688 21.3378 3.54695 -22.496 5.5356 6.94874 TIMING: 48515000 CPU: 95265.6, 0.00968652/step Wall: 95265.6, 0.00968652/step, 3.99569 hours remaining, 3952.265625 MB of memory 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 1983.1267 10493.5396 6908.1398 83.3185 -81776.4291 733.4200 0.0000 0.0000 24254.7896 -37320.0950 308.2330 -61574.8845 -37151.4325 308.1992 169.2685 176.0518 350513.2508 -6.8169 -7.2279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48515000 PRESSURE: 48515500 -155.829 306.175 142.491 306.175 -315.554 163.778 142.491 163.778 26.5813 GPRESSURE: 48515500 -88.1063 238.212 -82.4391 199.855 -279.329 285.247 52.5561 145.766 42.0229 PRESSAVG: 48515500 -6.23887 -1.12216 -13.5606 -1.12216 32.4961 -52.9135 -13.5606 -52.9135 16.2108 GPRESSAVG: 48515500 -2.81451 -0.891545 -13.4261 0.614912 30.7978 -53.3848 -13.9872 -54.1783 15.6135 TIMING: 48515500 CPU: 95270.5, 0.00963381/step Wall: 95270.5, 0.00963381/step, 3.97261 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48515500 1853.2128 10500.8077 6967.2635 94.4194 -81618.2296 844.3675 0.0000 0.0000 24302.8437 -37055.3151 308.8437 -61358.1587 -36880.4302 310.0691 -148.2672 -108.4706 350574.1979 14.1560 14.5323 PRESSURE: 48516000 -111.235 -24.6455 -415.063 -24.6455 -295.507 -101.198 -415.063 -101.198 -218.543 GPRESSURE: 48516000 -85.7135 -43.7014 -272.582 -47.696 -282.295 -260.929 -458.823 -97.5423 -208.192 PRESSAVG: 48516000 -20.1624 10.8698 36.0977 10.8698 -7.92309 25.6024 36.0977 25.6024 -1.53097 GPRESSAVG: 48516000 -19.3674 11.5835 37.7186 11.4697 -7.00004 27.6684 35.4636 23.0786 -2.599 TIMING: 48516000 CPU: 95275.3, 0.00968493/step Wall: 95275.3, 0.00968492/step, 3.99234 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48516000 1924.9773 10559.5757 6928.4092 101.9024 -81184.5984 445.2045 0.0000 0.0000 24477.5772 -36746.9521 311.0642 -61224.5293 -36562.1668 311.4649 -208.4281 -192.0669 349325.8313 -9.8721 -9.6555 LDB: ============= START OF LOAD BALANCING ============== 95278.5 LDB: ============== END OF LOAD BALANCING =============== 95278.5 LDB: =============== DONE WITH MIGRATION ================ 95278.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95278.9 LDB: Largest compute 2528 load 0.044844 is 13.5% of average load 0.332238 LDB: Average compute 0.012490 is 3.8% of average load 0.332238 LDB: TIME 95278.9 LOAD: AVG 0.332238 MAX 0.362101 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95278.9 LOAD: AVG 0.332238 MAX 0.362101 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95278.9 LOAD: AVG 0.332238 MAX 0.351779 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95278.9 LDB: =============== DONE WITH MIGRATION ================ 95278.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48516500 -614.583 121.818 98.623 121.818 -674.524 -46.7046 98.623 -46.7046 -621.269 GPRESSURE: 48516500 -589.877 -10.2312 78.6543 194.109 -626.368 38.2164 29.9183 -118.305 -524.086 PRESSAVG: 48516500 -58.5133 21.0712 14.9476 21.0712 75.1124 -17.674 14.9476 -17.674 -0.385709 GPRESSAVG: 48516500 -58.1448 21.5751 16.2254 18.1099 75.3786 -17.627 12.3416 -16.5346 0.801975 TIMING: 48516500 CPU: 95280.2, 0.00975028/step Wall: 95280.2, 0.00975028/step, 4.01793 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48516500 1929.6446 10506.3795 6929.0428 88.8000 -81156.1185 384.3101 0.0000 0.0000 24501.8984 -36816.0430 311.3733 -61317.9415 -36645.5088 311.6401 -636.7919 -580.1103 350009.6026 5.4045 6.0119 PRESSURE: 48517000 -281.996 122.776 1.15813 122.776 -104.872 -225.727 1.15813 -225.727 -463.807 GPRESSURE: 48517000 -317.791 258.091 22.7886 298.222 54.9371 -250.552 -8.95041 -146.673 -475.051 PRESSAVG: 48517000 13.1596 32.72 32.562 32.72 39.4886 7.80863 32.562 7.80863 -31.9771 GPRESSAVG: 48517000 12.3141 33.0013 33.2745 29.812 40.4408 7.55048 31.9335 7.69432 -32.3796 TIMING: 48517000 CPU: 95285, 0.00961215/step Wall: 95285, 0.00961215/step, 3.95967 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48517000 1923.4296 10393.9743 6990.3704 82.5658 -81163.3311 529.9978 0.0000 0.0000 24377.3967 -36865.5965 309.7911 -61242.9932 -36684.3372 311.5184 -283.5585 -245.9681 351418.5637 6.8904 6.7918 PRESSURE: 48517500 40.8589 -115.827 84.5602 -115.827 -558.269 -70.4289 84.5602 -70.4289 -339.701 GPRESSURE: 48517500 -101.524 -103.365 164.1 42.5548 -298.155 33.9824 247.546 -18.008 -425.132 PRESSAVG: 48517500 -40.4524 57.4607 50.5146 57.4607 77.8319 -0.808879 50.5146 -0.808879 -3.19723 GPRESSAVG: 48517500 -41.9903 58.4825 50.7139 57.2116 77.7886 -0.318629 49.8337 -0.647763 -1.88307 TIMING: 48517500 CPU: 95289.8, 0.00967449/step Wall: 95289.8, 0.00967449/step, 3.98401 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48517500 1903.6487 10523.9143 6971.6513 79.5803 -81271.4478 521.8883 0.0000 0.0000 24423.6194 -36847.1455 310.3785 -61270.7649 -36663.1474 310.8131 -285.7037 -274.9370 350705.2549 11.3941 11.3051 LDB: ============= START OF LOAD BALANCING ============== 95294 LDB: ============== END OF LOAD BALANCING =============== 95294 LDB: =============== DONE WITH MIGRATION ================ 95294 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95294.3 LDB: Largest compute 2547 load 0.046704 is 14.2% of average load 0.328097 LDB: Average compute 0.012418 is 3.8% of average load 0.328097 LDB: TIME 95294.3 LOAD: AVG 0.328097 MAX 0.359034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95294.3 LOAD: AVG 0.328097 MAX 0.359034 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95294.3 LOAD: AVG 0.328097 MAX 0.347554 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95294.3 LDB: =============== DONE WITH MIGRATION ================ 95294.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48518000 -65.1817 -403.597 255.993 -403.597 -160.463 -7.65747 255.993 -7.65747 529.555 GPRESSURE: 48518000 82.6769 -247.148 211.548 -527.67 -183.408 2.44584 81.0034 4.67166 421.009 PRESSAVG: 48518000 22.5403 -10.8058 -26.5659 -10.8058 -26.571 20.9312 -26.5659 20.9312 10.2202 GPRESSAVG: 48518000 21.8502 -10.8294 -28.4163 -11.3605 -27.0644 20.364 -25.9745 20.404 8.46934 TIMING: 48518000 CPU: 95294.7, 0.00974004/step Wall: 95294.7, 0.00974004/step, 4.00965 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48518000 1918.1472 10454.4639 7006.8510 90.2652 -81279.9260 487.1686 0.0000 0.0000 24696.6314 -36626.3987 313.8480 -61323.0300 -36442.6504 311.9102 101.3036 106.7593 350700.8391 2.0632 1.0850 PRESSURE: 48518500 -528.236 174.353 175.307 174.353 128.066 91.7499 175.307 91.7499 293.555 GPRESSURE: 48518500 -404.495 215.012 126.812 172.282 81.0279 48.2997 -14.407 87.1007 324.503 PRESSAVG: 48518500 -44.3454 16.9768 -65.6221 16.9768 68.6729 -9.67262 -65.6221 -9.67262 -14.3643 GPRESSAVG: 48518500 -45.886 16.5546 -65.6555 16.5214 68.2216 -10.7656 -64.5198 -7.63006 -13.0222 TIMING: 48518500 CPU: 95299.6, 0.00971991/step Wall: 95299.6, 0.00971991/step, 4.00001 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48518500 1943.5113 10620.0812 6952.6399 90.0255 -81246.6984 587.4179 0.0000 0.0000 24502.1394 -36550.8833 311.3764 -61053.0226 -36379.3667 312.2118 -35.5383 0.3453 349870.9508 3.3211 3.1045 PRESSURE: 48519000 -103.022 -136.959 -148.473 -136.959 -54.563 227.663 -148.473 227.663 432.119 GPRESSURE: 48519000 -161.82 -87.8962 -173.075 -111.705 103.109 181.839 51.3505 219.297 392.618 PRESSAVG: 48519000 -72.2302 -9.67706 -5.17159 -9.67706 89.7885 20.8947 -5.17159 20.8947 -29.3746 GPRESSAVG: 48519000 -73.6158 -10.1511 -5.76603 -7.88715 89.9084 22.7294 -4.77538 19.3646 -28.912 TIMING: 48519000 CPU: 95304.4, 0.00978655/step Wall: 95304.4, 0.00978655/step, 4.02608 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48519000 1893.4103 10484.4136 6985.0064 97.4822 -81249.5578 403.2918 0.0000 0.0000 24577.0336 -36808.9198 312.3281 -61385.9534 -36620.9396 311.7911 91.5111 111.3024 349915.9400 -3.9388 -4.2065 LDB: ============= START OF LOAD BALANCING ============== 95309.5 LDB: ============== END OF LOAD BALANCING =============== 95309.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95309.5 LDB: ============= START OF LOAD BALANCING ============== 95309.9 LDB: Largest compute 2527 load 0.044493 is 13.5% of average load 0.330276 LDB: Average compute 0.012482 is 3.8% of average load 0.330276 LDB: TIME 95309.9 LOAD: AVG 0.330276 MAX 0.355439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95309.9 LOAD: AVG 0.330276 MAX 0.355439 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95309.9 LOAD: AVG 0.330276 MAX 0.349398 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95309.9 LDB: =============== DONE WITH MIGRATION ================ 95309.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48519500 -35.0299 -81.9352 100.013 -81.9352 43.7137 245.829 100.013 245.829 -194.455 GPRESSURE: 48519500 -123.612 -46.3884 96.4174 -56.8617 174.435 105.532 -81.9191 315.54 -104.961 PRESSAVG: 48519500 -47.5006 -19.5802 48.5606 -19.5802 58.1488 18.7405 48.5606 18.7405 -9.80086 GPRESSAVG: 48519500 -47.2896 -21.1925 48.5003 -17.4091 56.7619 18.5421 47.2958 18.5578 -9.84797 TIMING: 48519500 CPU: 95309.3, 0.00970212/step Wall: 95309.3, 0.00970212/step, 3.99 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48519500 1889.4656 10458.5136 6972.5001 101.5645 -81741.0637 604.7779 0.0000 0.0000 24248.1789 -37466.0633 308.1490 -61714.2422 -37295.0937 309.1922 -61.9237 -18.0458 349560.2226 0.2825 -0.1252 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 -127.659 -237.7 -292.979 -237.7 180.002 -317.617 -292.979 -317.617 -115.289 GPRESSURE: 48520000 -135.871 -152.426 -300.586 -105.103 103.233 -254.402 -238.051 -327.003 -0.124015 PRESSAVG: 48520000 -71.8101 44.7456 74.5022 44.7456 57.7364 -32.7286 74.5022 -32.7286 -6.76344 GPRESSAVG: 48520000 -72.7915 46.7492 74.8308 44.4028 59.3662 -33.8186 76.6655 -31.9846 -5.23309 TIMING: 48520000 CPU: 95314.2, 0.00975981/step Wall: 95314.2, 0.00975981/step, 4.01237 hours remaining, 3952.265625 MB of memory 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 1901.4726 10368.0359 6922.4131 97.4860 -81441.3148 499.4974 0.0000 0.0000 24298.8401 -37353.5696 308.7928 -61652.4098 -37182.8789 308.4013 -20.9823 -10.9208 349785.7811 -6.9457 -6.2195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48520000 PRESSURE: 48520500 -247.826 -164.637 -5.69184 -164.637 51.2714 -166.189 -5.69184 -166.189 -127.156 GPRESSURE: 48520500 -302.006 -41.4147 4.15379 -97.1134 153.674 -193.845 234.638 -44.2946 -50.9368 PRESSAVG: 48520500 -29.127 42.4735 8.23649 42.4735 40.2104 -63.7067 8.23649 -63.7067 11.456 GPRESSAVG: 48520500 -28.1915 44.7604 7.47635 41.0296 40.797 -64.0144 9.01354 -61.2915 12.0766 TIMING: 48520500 CPU: 95319.1, 0.00977632/step Wall: 95319.1, 0.00977632/step, 4.01779 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48520500 1892.0302 10336.9334 6942.8543 88.4263 -81363.2980 475.9526 0.0000 0.0000 24275.9632 -37351.1379 308.5021 -61627.1011 -37175.6286 308.9757 -107.9036 -66.4228 349193.7100 7.5131 8.2274 LDB: ============= START OF LOAD BALANCING ============== 95325.1 LDB: ============== END OF LOAD BALANCING =============== 95325.1 LDB: =============== DONE WITH MIGRATION ================ 95325.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95325.5 LDB: Largest compute 2527 load 0.044487 is 13.4% of average load 0.331031 LDB: Average compute 0.012496 is 3.8% of average load 0.331031 LDB: TIME 95325.5 LOAD: AVG 0.331031 MAX 0.355953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95325.5 LOAD: AVG 0.331031 MAX 0.355953 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95325.5 LOAD: AVG 0.331031 MAX 0.350724 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95325.5 LDB: =============== DONE WITH MIGRATION ================ 95325.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48521000 -311.535 10.8644 -7.71734 10.8644 582.283 -113.372 -7.71734 -113.372 -144.853 GPRESSURE: 48521000 -40.0858 -56.6389 10.0481 -30.3342 401.608 -98.1797 -240.531 -16.3195 -147.513 PRESSAVG: 48521000 -25.3268 -0.702205 36.5966 -0.702205 59.1394 -72.0015 36.5966 -72.0015 -1.6301 GPRESSAVG: 48521000 -25.3635 1.39608 36.2907 -0.666014 59.3025 -72.5251 35.83 -72.941 -0.677567 TIMING: 48521000 CPU: 95323.9, 0.00977093/step Wall: 95323.9, 0.00977093/step, 4.01422 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48521000 1916.1632 10454.1818 6856.3808 89.6492 -81457.6931 492.7655 0.0000 0.0000 24306.5800 -37341.9725 308.8912 -61648.5526 -37164.5245 308.7351 41.9652 71.3366 349122.3314 10.7275 11.0871 PRESSURE: 48521500 92.8806 -62.5365 183.034 -62.5365 577.239 93.1683 183.034 93.1683 366.579 GPRESSURE: 48521500 149.762 65.2857 221.984 -118.166 505.953 78.8886 256.127 71.9325 396.42 PRESSAVG: 48521500 -67.5622 27.6871 -48.9813 27.6871 44.8377 -0.124167 -48.9813 -0.124167 -8.84347 GPRESSAVG: 48521500 -69.1825 27.5402 -47.0604 28.699 44.6738 -0.445707 -45.7099 -0.0558435 -9.22125 TIMING: 48521500 CPU: 95328.8, 0.00975415/step Wall: 95328.8, 0.00975415/step, 4.00597 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48521500 1897.4709 10520.0561 6899.1958 95.2522 -81443.0708 583.2283 0.0000 0.0000 24235.5410 -37212.3267 307.9884 -61447.8677 -37042.6521 309.4632 345.5661 350.7117 350042.1241 -10.5227 -11.2433 PRESSURE: 48522000 380.416 67.969 105.123 67.969 237.967 -128.774 105.123 -128.774 71.8384 GPRESSURE: 48522000 298.223 162.793 -27.9658 97.3627 306.225 -8.09604 147.409 -167.194 166.447 PRESSAVG: 48522000 15.3273 35.4793 -84.5822 35.4793 17.4615 59.2169 -84.5822 59.2169 34.5994 GPRESSAVG: 48522000 14.5982 35.93 -85.71 35.3882 16.0973 59.5305 -82.9097 58.3303 35.4444 TIMING: 48522000 CPU: 95333.7, 0.00970386/step Wall: 95333.7, 0.00970386/step, 3.98398 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48522000 1823.3446 10420.4777 6874.1465 80.7379 -81487.8662 743.0690 0.0000 0.0000 24741.0643 -36805.0262 314.4127 -61546.0905 -36625.3880 310.4687 230.0738 256.9650 350183.9022 22.4627 22.0466 PRESSURE: 48522500 251.978 100.062 282.368 100.062 819.521 -146.049 282.368 -146.049 193.011 GPRESSURE: 48522500 368.982 135.135 8.47445 118.421 667.452 -18.0539 275.502 -79.2883 283.225 PRESSAVG: 48522500 -14.0554 36.878 7.20602 36.878 30.7481 4.44923 7.20602 4.44923 -21.1748 GPRESSAVG: 48522500 -14.7918 35.8925 7.60592 35.1666 28.8841 4.87231 7.23038 3.87914 -20.0486 TIMING: 48522500 CPU: 95338.6, 0.009759/step Wall: 95338.6, 0.009759/step, 4.00526 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48522500 1932.5635 10608.6044 6944.6922 90.3173 -81610.1783 675.1155 0.0000 0.0000 24468.4591 -36890.4264 310.9484 -61358.8855 -36720.0368 310.8111 421.5035 439.8861 348892.9009 -1.4940 -1.9854 LDB: ============= START OF LOAD BALANCING ============== 95340.7 LDB: ============== END OF LOAD BALANCING =============== 95340.7 LDB: =============== DONE WITH MIGRATION ================ 95340.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95341.1 LDB: Largest compute 2547 load 0.046518 is 14.1% of average load 0.330427 LDB: Average compute 0.012505 is 3.8% of average load 0.330427 LDB: TIME 95341.1 LOAD: AVG 0.330427 MAX 0.364756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95341.1 LOAD: AVG 0.330427 MAX 0.364756 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95341.1 LOAD: AVG 0.330427 MAX 0.350094 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95341.1 LDB: =============== DONE WITH MIGRATION ================ 95341.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48523000 609.546 -4.64317 291.369 -4.64317 92.321 301.361 291.369 301.361 521.07 GPRESSURE: 48523000 738.337 -17.055 218.868 -108.932 58.3766 204.295 162.485 172.38 473.701 PRESSAVG: 48523000 -10.7486 24.7301 -22.5723 24.7301 15.2659 51.8973 -22.5723 51.8973 -26.1922 GPRESSAVG: 48523000 -10.9977 26.3179 -21.173 24.3838 16.9489 51.4968 -22.7752 50.414 -26.5166 TIMING: 48523000 CPU: 95343.4, 0.00970228/step Wall: 95343.4, 0.00970228/step, 3.98063 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48523000 1896.0553 10443.1698 6922.0996 95.0311 -81718.3412 719.0605 0.0000 0.0000 24688.2394 -36954.6854 313.7414 -61642.9249 -36780.5942 310.6081 407.6455 423.4716 350494.2892 -7.2249 -6.8551 PRESSURE: 48523500 -610.221 -132.895 452.733 -132.895 377.592 148.218 452.733 148.218 477.963 GPRESSURE: 48523500 -573.691 -23.9598 359.627 -122.75 352.534 -85.632 351.163 158.059 538.431 PRESSAVG: 48523500 -47.7828 39.6815 7.33823 39.6815 74.0226 41.6032 7.33823 41.6032 5.69855 GPRESSAVG: 48523500 -46.8756 39.8342 5.98217 37.8205 72.6555 42.1212 8.51624 41.0266 4.5303 TIMING: 48523500 CPU: 95348.3, 0.00975966/step Wall: 95348.3, 0.00975966/step, 4.00282 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48523500 1885.0267 10383.1114 6941.3753 92.7392 -81516.5765 751.9277 0.0000 0.0000 24486.6738 -36975.7225 311.1798 -61462.3963 -36805.8758 311.2605 81.7778 105.7583 349724.2605 10.6461 10.1034 PRESSURE: 48524000 587.674 44.3275 178.009 44.3275 242 -212.089 178.009 -212.089 30.5948 GPRESSURE: 48524000 523.306 57.5176 149.182 22.2728 368.389 -185.17 -27.2615 -218.297 6.35803 PRESSAVG: 48524000 -40.3373 38.5277 29.3613 38.5277 49.0773 7.24336 29.3613 7.24336 5.5877 GPRESSAVG: 48524000 -40.268 40.0762 27.0438 38.0373 49.5003 6.28661 31.2589 5.72103 7.14155 TIMING: 48524000 CPU: 95353.2, 0.00977584/step Wall: 95353.2, 0.00977584/step, 4.00809 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48524000 1855.8079 10540.5598 6959.1821 95.5207 -81245.2934 602.2890 0.0000 0.0000 24393.1524 -36798.7814 309.9914 -61191.9338 -36628.3775 310.2214 286.7564 299.3507 350895.1043 4.7759 5.4579 LDB: ============= START OF LOAD BALANCING ============== 95356.3 LDB: ============== END OF LOAD BALANCING =============== 95356.3 LDB: =============== DONE WITH MIGRATION ================ 95356.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95356.7 LDB: Largest compute 2528 load 0.046027 is 13.9% of average load 0.330182 LDB: Average compute 0.012467 is 3.8% of average load 0.330182 LDB: TIME 95356.7 LOAD: AVG 0.330182 MAX 0.354164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95356.7 LOAD: AVG 0.330182 MAX 0.354164 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95356.7 LOAD: AVG 0.330182 MAX 0.348429 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95356.7 LDB: =============== DONE WITH MIGRATION ================ 95356.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48524500 13.9165 -75.006 -290.418 -75.006 -471.698 -282.588 -290.418 -282.588 451.502 GPRESSURE: 48524500 -33.1524 68.9526 -231.652 -178.375 -391.329 -216.611 -82.6172 -236.605 442.913 PRESSAVG: 48524500 -58.3916 17.3817 85.08 17.3817 61.3036 13.5245 85.08 13.5245 -11.1463 GPRESSAVG: 48524500 -57.9954 17.1714 84.5764 19.047 62.9695 12.3388 84.618 14.1792 -12.1459 TIMING: 48524500 CPU: 95358.1, 0.00981494/step Wall: 95358.1, 0.00981494/step, 4.02276 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48524500 1872.5363 10538.7762 6903.8649 88.6484 -81320.7732 477.0463 0.0000 0.0000 24496.9030 -36942.9981 311.3098 -61439.9011 -36765.9177 310.0572 -2.0933 6.1439 348669.2423 -2.7448 -2.3906 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 -221.316 43.3281 -70.3252 43.3281 -386.074 -13.2667 -70.3252 -13.2667 -141.697 GPRESSURE: 48525000 -113.654 48.7485 -150.546 87.6077 -360.469 -110.361 -124.978 215.707 -160.067 PRESSAVG: 48525000 -76.7979 85.7831 -22.76 85.7831 120.616 11.6235 -22.76 11.6235 -3.92302 GPRESSAVG: 48525000 -78.513 83.2917 -21.0145 86.9872 120.129 12.0077 -25.855 12.4048 -5.3782 TIMING: 48525000 CPU: 95363, 0.00977812/step Wall: 95363, 0.00977812/step, 4.00631 hours remaining, 3952.265625 MB of memory 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 1934.1756 10514.2785 6947.2785 85.9669 -81103.8743 475.2162 0.0000 0.0000 24425.9739 -36720.9846 310.4085 -61146.9585 -36546.8423 311.5202 -249.6954 -211.3965 351582.6290 13.2982 12.0793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48525000 PRESSURE: 48525500 235.675 -125.579 263.559 -125.579 -306.225 -215.135 263.559 -215.135 -204.596 GPRESSURE: 48525500 296.089 -261.007 372.854 -108.008 -342.49 -191.062 339.985 -154.143 -161.456 PRESSAVG: 48525500 -96.5835 36.6751 -24.4956 36.6751 77.9925 7.08295 -24.4956 7.08295 -16.3111 GPRESSAVG: 48525500 -96.735 36.8038 -26.3413 36.028 78.6306 8.56915 -24.1921 6.71716 -16.645 TIMING: 48525500 CPU: 95367.9, 0.009754/step Wall: 95367.9, 0.009754/step, 3.99507 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48525500 1852.8234 10437.1023 6955.7739 90.8357 -81286.9032 540.9529 0.0000 0.0000 24561.3121 -36848.1028 312.1284 -61409.4150 -36669.8402 311.8686 -91.7154 -69.2857 351168.2369 -11.6340 -11.5831 LDB: ============= START OF LOAD BALANCING ============== 95372 LDB: ============== END OF LOAD BALANCING =============== 95372 LDB: =============== DONE WITH MIGRATION ================ 95372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95372.4 LDB: Largest compute 2528 load 0.045956 is 14.0% of average load 0.328153 LDB: Average compute 0.012428 is 3.8% of average load 0.328153 LDB: TIME 95372.4 LOAD: AVG 0.328153 MAX 0.356119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95372.4 LOAD: AVG 0.328153 MAX 0.356119 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95372.4 LOAD: AVG 0.328153 MAX 0.347432 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95372.4 LDB: =============== DONE WITH MIGRATION ================ 95372.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48526000 -407.978 256.614 -99.8495 256.614 -174.998 121.411 -99.8495 121.411 142.184 GPRESSURE: 48526000 -316.218 297.318 -76.0352 215.418 -219.13 2.82571 -116.448 38.9426 129.474 PRESSAVG: 48526000 -69.7567 7.11115 3.33052 7.11115 14.7182 -33.7864 3.33052 -33.7864 -24.4057 GPRESSAVG: 48526000 -71.5421 6.29398 1.22515 5.70017 16.6874 -36.8983 1.99759 -33.4232 -23.6984 TIMING: 48526000 CPU: 95372.7, 0.00972605/step Wall: 95372.7, 0.00972605/step, 3.98228 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48526000 1919.9742 10414.2614 6943.0022 96.6428 -81094.6312 370.6844 0.0000 0.0000 24419.6743 -36930.3919 310.3284 -61350.0662 -36751.6093 310.4120 -146.9303 -135.2910 350609.9056 -26.4814 -26.1844 PRESSURE: 48526500 -9.91131 16.0229 167.635 16.0229 472.995 -121.845 167.635 -121.845 89.6342 GPRESSURE: 48526500 68.2353 140.25 164.421 53.6507 463.196 -173.291 147.159 -168.196 10.7685 PRESSAVG: 48526500 -59.531 14.8728 30.1131 14.8728 44.3377 -44.5646 30.1131 -44.5646 -16.2158 GPRESSAVG: 48526500 -59.2548 17.4329 29.9972 14.6245 45.3516 -43.7182 30.7018 -44.1915 -16.7403 TIMING: 48526500 CPU: 95377.6, 0.0097477/step Wall: 95377.6, 0.0097477/step, 3.98979 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48526500 1921.2083 10527.7190 6930.8065 87.9422 -81424.1941 610.7696 0.0000 0.0000 24341.9531 -37003.7955 309.3407 -61345.7486 -36834.8805 310.4950 184.2392 180.7333 351042.0163 -10.4697 -10.2145 PRESSURE: 48527000 330.433 -57.9945 0.985334 -57.9945 259.615 20.5949 0.985334 20.5949 381.719 GPRESSURE: 48527000 289.913 -137.299 15.7103 44.9756 273.308 79.58 -79.0821 -74.1816 476.272 PRESSAVG: 48527000 -21.9501 16.5543 -10.7188 16.5543 72.0051 -25.4689 -10.7188 -25.4689 -6.43993 GPRESSAVG: 48527000 -21.0149 17.6185 -11.0147 15.7595 72.937 -26.553 -12.7635 -22.4482 -5.92227 TIMING: 48527000 CPU: 95382.4, 0.00969785/step Wall: 95382.4, 0.00969786/step, 3.96804 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48527000 1892.9995 10420.0805 6959.4000 97.9036 -81356.9904 691.4591 0.0000 0.0000 24514.1922 -36780.9556 311.5295 -61295.1478 -36593.7409 311.1800 323.9225 346.4975 351611.6515 14.5384 15.3333 LDB: ============= START OF LOAD BALANCING ============== 95387.5 LDB: ============== END OF LOAD BALANCING =============== 95387.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95387.5 LDB: ============= START OF LOAD BALANCING ============== 95387.9 LDB: Largest compute 2527 load 0.045086 is 13.6% of average load 0.330510 LDB: Average compute 0.012389 is 3.7% of average load 0.330510 LDB: TIME 95387.9 LOAD: AVG 0.33051 MAX 0.359394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95387.9 LOAD: AVG 0.33051 MAX 0.359394 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95387.9 LOAD: AVG 0.33051 MAX 0.347407 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95388 LDB: =============== DONE WITH MIGRATION ================ 95388 Info: useSync: 1 useProxySync: 0 PRESSURE: 48527500 -177.332 5.7384 -15.7496 5.7384 -48.3848 170.598 -15.7496 170.598 186.072 GPRESSURE: 48527500 -83.2737 119.494 -105.907 -142.227 -85.6838 167.786 -30.5283 217.537 149.598 PRESSAVG: 48527500 -87.5178 49.4239 -5.34202 49.4239 116.158 52.5721 -5.34202 52.5721 18.715 GPRESSAVG: 48527500 -88.8844 48.4096 -6.35745 51.7461 116.941 51.6861 -3.73469 53.5364 18.6881 TIMING: 48527500 CPU: 95387.3, 0.00975863/step Wall: 95387.3, 0.00975863/step, 3.99155 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48527500 1921.8405 10520.1830 6936.6351 94.5178 -81457.7256 671.5298 0.0000 0.0000 24588.1475 -36724.8719 312.4694 -61313.0194 -36542.7602 312.0526 -13.2148 -6.4532 351381.9802 15.7851 15.5815 PRESSURE: 48528000 -320.363 -5.10977 117.58 -5.10977 -245.602 -303.108 117.58 -303.108 62.1221 GPRESSURE: 48528000 -249.368 -44.6534 85.9015 -35.58 -295.202 -318.117 108.849 -244.889 70.4588 PRESSAVG: 48528000 -29.5665 3.06055 46.7889 3.06055 57.4045 -4.88118 46.7889 -4.88118 -0.724908 GPRESSAVG: 48528000 -28.4058 2.78928 46.871 4.68273 56.9355 -3.40854 47.5345 -5.06669 0.579174 TIMING: 48528000 CPU: 95392.2, 0.00973072/step Wall: 95392.2, 0.00973072/step, 3.97878 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48528000 1888.7441 10365.7184 6980.3116 91.5910 -81050.7631 580.3314 0.0000 0.0000 24498.4294 -36645.6371 311.3292 -61144.0665 -36473.5002 312.0393 -167.9474 -158.0372 349591.2105 9.0377 9.7029 PRESSURE: 48528500 -960.904 151.144 -60.8689 151.144 -370.007 -144.502 -60.8689 -144.502 408.094 GPRESSURE: 48528500 -915.371 32.2949 -91.6081 31.9322 -198.557 23.8845 -135.53 -68.3827 228.169 PRESSAVG: 48528500 -15.1054 -1.32917 13.4446 -1.32917 -1.98018 15.47 13.4446 15.47 -14.254 GPRESSAVG: 48528500 -15.1029 -1.20487 13.6594 -3.1686 -2.73595 15.2817 13.2092 13.4217 -15.1782 TIMING: 48528500 CPU: 95397.1, 0.00974795/step Wall: 95397.1, 0.00974795/step, 3.98448 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48528500 1992.7185 10430.2075 6981.0135 100.9364 -81100.8400 447.8551 0.0000 0.0000 24349.6303 -36798.4786 309.4383 -61148.1090 -36613.2163 311.1327 -307.6055 -295.2531 352195.6238 -10.4465 -11.0057 LDB: ============= START OF LOAD BALANCING ============== 95403.1 LDB: ============== END OF LOAD BALANCING =============== 95403.1 LDB: =============== DONE WITH MIGRATION ================ 95403.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95403.5 LDB: Largest compute 132 load 0.044429 is 13.4% of average load 0.331710 LDB: Average compute 0.012448 is 3.8% of average load 0.331710 LDB: TIME 95403.5 LOAD: AVG 0.33171 MAX 0.361025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95403.5 LOAD: AVG 0.33171 MAX 0.361025 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95403.5 LOAD: AVG 0.33171 MAX 0.351023 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95403.5 LDB: =============== DONE WITH MIGRATION ================ 95403.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48529000 -375.421 53.0628 -186.711 53.0628 -21.6624 157.679 -186.711 157.679 -92.1267 GPRESSURE: 48529000 -210.967 -124.123 -251.443 178.663 -214.969 0.739287 -33.645 154.467 -41.2713 PRESSAVG: 48529000 -99.1922 -21.9607 -5.61348 -21.9607 76.1581 8.26473 -5.61348 8.26473 -1.00798 GPRESSAVG: 48529000 -99.0287 -23.1627 -6.0439 -22.5654 77.24 7.9506 -4.66989 8.42354 -1.04952 TIMING: 48529000 CPU: 95401.9, 0.00968518/step Wall: 95401.9, 0.00968518/step, 3.95747 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48529000 1857.2158 10511.8989 6912.2772 93.4885 -81177.3487 505.3712 0.0000 0.0000 24459.3569 -36837.7402 310.8327 -61297.0971 -36660.8745 310.9286 -163.0701 -155.7357 351012.3574 -8.0140 -7.6127 PRESSURE: 48529500 -355.597 60.8073 -92.4843 60.8073 -214.283 -76.6553 -92.4843 -76.6553 -296.982 GPRESSURE: 48529500 -318.089 -54.9318 -30.7135 -1.4425 -148.782 -27.1158 -58.7532 -51.7086 -287.406 PRESSAVG: 48529500 -47.7119 -4.29061 6.99161 -4.29061 93.0968 -4.30617 6.99161 -4.30617 3.38388 GPRESSAVG: 48529500 -47.5043 -3.98825 8.27561 -5.79915 93.2793 -3.99191 9.69259 -5.12638 4.10115 TIMING: 48529500 CPU: 95406.7, 0.00968751/step Wall: 95406.7, 0.00968751/step, 3.95708 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48529500 1978.1126 10391.1687 6904.6022 92.6805 -81313.4377 501.5798 0.0000 0.0000 24368.9339 -37076.3601 309.6836 -61445.2940 -36906.1350 310.3128 -288.9542 -251.4256 351126.8153 16.2563 16.6254 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 -121.2 -338.485 -195.73 -338.485 -69.2937 47.9605 -195.73 47.9605 -708.966 GPRESSURE: 48530000 -96.7888 -417.38 -216.555 -183.752 -202.586 98.1086 -319.92 -95.0686 -557.148 PRESSAVG: 48530000 -38.6353 26.9155 47.7954 26.9155 -43.0144 -36.3572 47.7954 -36.3572 -24.3822 GPRESSAVG: 48530000 -37.0369 27.4408 47.1255 25.0759 -42.9176 -38.2384 48.6909 -36.6166 -24.3823 TIMING: 48530000 CPU: 95411.6, 0.00969825/step Wall: 95411.6, 0.00969825/step, 3.96012 hours remaining, 3952.265625 MB of memory 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 1899.1177 10497.6703 6944.4672 83.7407 -81184.1371 416.8070 0.0000 0.0000 24428.5973 -36913.7370 310.4418 -61342.3343 -36747.1371 310.1167 -299.8199 -285.5075 352010.0460 -35.3440 -34.7790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48530000 PRESSURE: 48530500 -246.878 -106.198 -113.834 -106.198 -197.938 -312.365 -113.834 -312.365 117.827 GPRESSURE: 48530500 -239.124 -67.7269 -63.3414 -149.552 -138.277 -257.562 -133.266 -248.932 201.28 PRESSAVG: 48530500 40.1518 -12.9973 22.8251 -12.9973 -19.7366 19.4948 22.8251 19.4948 21.4273 GPRESSAVG: 48530500 41.5993 -12.747 22.6997 -13.1103 -19.7242 21.8134 22.8277 21.2991 23.2708 TIMING: 48530500 CPU: 95416.4, 0.00967487/step Wall: 95416.4, 0.00967487/step, 3.94923 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48530500 1924.0543 10452.4867 7034.8945 90.3200 -81459.9145 572.5743 0.0000 0.0000 24661.4899 -36724.0949 313.4014 -61385.5848 -36551.6240 311.0087 -108.9962 -58.7068 349398.0756 13.9475 15.0486 LDB: ============= START OF LOAD BALANCING ============== 95418.6 LDB: ============== END OF LOAD BALANCING =============== 95418.6 LDB: =============== DONE WITH MIGRATION ================ 95418.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95419 LDB: Largest compute 2613 load 0.043850 is 13.2% of average load 0.331240 LDB: Average compute 0.012496 is 3.8% of average load 0.331240 LDB: TIME 95419 LOAD: AVG 0.33124 MAX 0.355999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95419 LOAD: AVG 0.33124 MAX 0.355999 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95419 LOAD: AVG 0.33124 MAX 0.350883 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95419 LDB: =============== DONE WITH MIGRATION ================ 95419 Info: useSync: 1 useProxySync: 0 PRESSURE: 48531000 15.5639 -399.774 108.308 -399.774 590.317 179.27 108.308 179.27 94.6313 GPRESSURE: 48531000 48.5856 -278.211 192.239 -409.151 565.007 249.445 358.11 39.5616 132.543 PRESSAVG: 48531000 -21.4391 -42.3148 17.5801 -42.3148 16.8085 -14.4594 17.5801 -14.4594 12.7411 GPRESSAVG: 48531000 -21.3507 -41.3767 15.9662 -42.2798 15.9593 -12.8963 16.9258 -13.1194 10.718 TIMING: 48531000 CPU: 95421.3, 0.00975272/step Wall: 95421.3, 0.00975272/step, 3.97965 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48531000 1891.4801 10583.7100 6991.7779 102.9035 -81387.7120 739.9641 0.0000 0.0000 24358.4589 -36719.4174 309.5505 -61077.8763 -36535.4752 312.0064 233.5041 248.7117 350409.2757 2.7035 1.7755 PRESSURE: 48531500 -490.497 -268.471 136.658 -268.471 -174.573 -190.773 136.658 -190.773 -230.926 GPRESSURE: 48531500 -437.424 -153.826 49.1909 -100.117 5.60133 -100.145 136.946 -91.7669 -398.541 PRESSAVG: 48531500 -36.7127 16.5205 47.2937 16.5205 45.628 38.4508 47.2937 38.4508 -8.56615 GPRESSAVG: 48531500 -36.6144 16.8395 46.2675 17.2642 47.5881 38.602 46.9512 37.5884 -8.48818 TIMING: 48531500 CPU: 95426.1, 0.00968814/step Wall: 95426.1, 0.00968814/step, 3.95195 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48531500 1945.6915 10545.6213 6949.8695 91.5602 -81516.9878 581.8501 0.0000 0.0000 24503.9816 -36898.4136 311.3998 -61402.3953 -36712.0111 311.3306 -298.6656 -276.7880 350613.4634 0.1164 0.8285 PRESSURE: 48532000 61.8149 82.1639 156.555 82.1639 207.077 -262.756 156.555 -262.756 751.916 GPRESSURE: 48532000 217.86 87.3367 142.526 -28.4303 257.601 -293.211 -96.6299 -142.849 669.467 PRESSAVG: 48532000 4.65614 37.5044 9.12458 37.5044 30.0082 -4.45377 9.12458 -4.45377 -20.1526 GPRESSAVG: 48532000 5.06771 37.8135 10.6931 37.5322 29.8758 -5.76374 9.60713 -4.2073 -19.4101 TIMING: 48532000 CPU: 95431, 0.0097312/step Wall: 95431, 0.0097312/step, 3.96817 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48532000 1870.4727 10370.6013 6918.8149 91.8079 -81455.9493 674.0157 0.0000 0.0000 24398.5274 -37131.7094 310.0597 -61530.2368 -36954.9337 310.5489 340.2693 381.6429 349300.5668 4.8372 5.1778 LDB: ============= START OF LOAD BALANCING ============== 95434.2 LDB: ============== END OF LOAD BALANCING =============== 95434.2 LDB: =============== DONE WITH MIGRATION ================ 95434.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95434.6 LDB: Largest compute 2528 load 0.045437 is 13.7% of average load 0.331242 LDB: Average compute 0.012502 is 3.8% of average load 0.331242 LDB: TIME 95434.6 LOAD: AVG 0.331242 MAX 0.354867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95434.6 LOAD: AVG 0.331242 MAX 0.354867 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95434.6 LOAD: AVG 0.331242 MAX 0.349637 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95434.6 LDB: =============== DONE WITH MIGRATION ================ 95434.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48532500 -126.45 -295.376 555.342 -295.376 195.495 -123.793 555.342 -123.793 258.92 GPRESSURE: 48532500 -48.379 -343.771 603.289 -252.251 121.077 -56.3803 583.953 -4.52365 281.142 PRESSAVG: 48532500 12.7139 2.69881 83.6234 2.69881 20.7073 9.53989 83.6234 9.53989 16.6161 GPRESSAVG: 48532500 14.5802 2.34271 85.1008 3.88746 20.7216 12.0531 83.4119 11.6403 16.2087 TIMING: 48532500 CPU: 95435.9, 0.00971079/step Wall: 95435.9, 0.00971078/step, 3.95849 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48532500 1931.8949 10649.8663 6990.2055 97.2560 -81550.4322 607.3012 0.0000 0.0000 24283.3290 -36990.5792 308.5957 -61273.9083 -36816.6894 310.4597 109.3215 117.9467 349303.6051 16.6791 17.1702 PRESSURE: 48533000 341.338 6.12705 -45.9917 6.12705 9.00461 -32.0457 -45.9917 -32.0457 598.661 GPRESSURE: 48533000 480.501 80.2444 -77.0145 229.413 -10.3548 38.0042 99.0605 -8.36766 633.703 PRESSAVG: 48533000 10.5048 15.6272 39.1786 15.6272 -23.2426 -26.0364 39.1786 -26.0364 -5.49717 GPRESSAVG: 48533000 11.1144 14.2899 40.5928 16.2627 -24.4114 -25.9504 39.1256 -25.3887 -5.23483 TIMING: 48533000 CPU: 95440.7, 0.0097236/step Wall: 95440.7, 0.0097236/step, 3.96237 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48533000 1925.6511 10474.3276 6976.5929 81.9350 -81236.3843 636.7944 0.0000 0.0000 24582.0183 -36559.0650 312.3915 -61141.0833 -36380.0130 311.7976 316.3346 367.9498 350457.2916 -6.0783 -6.1773 PRESSURE: 48533500 362.468 -222.928 90.9361 -222.928 -64.7858 1.49971 90.9361 1.49971 -269.913 GPRESSURE: 48533500 348.82 -102.695 195.877 -250.741 11.8391 -137.096 211.065 -130.804 -283.449 PRESSAVG: 48533500 -61.7853 31.2356 82.1164 31.2356 46.7964 -69.2271 82.1164 -69.2271 -2.40981 GPRESSAVG: 48533500 -62.4886 31.881 82.751 31.9092 48.6266 -70.2739 81.9866 -68.5494 -4.05002 TIMING: 48533500 CPU: 95445.7, 0.00984588/step Wall: 95445.7, 0.00984588/step, 4.01083 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48533500 1905.9259 10510.9393 6921.8259 103.5836 -81372.2452 650.3176 0.0000 0.0000 24456.9816 -36822.6713 310.8025 -61279.6529 -36647.9712 312.1636 9.2564 25.7368 350548.0848 -5.7996 -5.9707 LDB: ============= START OF LOAD BALANCING ============== 95449.8 LDB: ============== END OF LOAD BALANCING =============== 95449.8 LDB: =============== DONE WITH MIGRATION ================ 95449.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95450.2 LDB: Largest compute 107 load 0.045002 is 13.6% of average load 0.330175 LDB: Average compute 0.012467 is 3.8% of average load 0.330175 LDB: TIME 95450.2 LOAD: AVG 0.330175 MAX 0.367647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95450.2 LOAD: AVG 0.330175 MAX 0.367647 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95450.2 LOAD: AVG 0.330175 MAX 0.349292 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95450.2 LDB: =============== DONE WITH MIGRATION ================ 95450.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48534000 269.561 -127.045 -580.02 -127.045 557.834 -221.252 -580.02 -221.252 -396.025 GPRESSURE: 48534000 335.253 -84.1945 -451.552 -31.9448 399.788 -296.868 -363.845 -46.1484 -253.284 PRESSAVG: 48534000 -11.0206 32.722 38.1756 32.722 -32.3532 -41.3906 38.1756 -41.3906 -33.8419 GPRESSAVG: 48534000 -9.73525 33.06 37.966 32.7907 -32.4631 -41.8459 38.3598 -40.0597 -31.96 TIMING: 48534000 CPU: 95450.5, 0.00978019/step Wall: 95450.5, 0.00978019/step, 3.98271 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48534000 1924.5711 10313.4619 6977.5802 92.7777 -81590.9979 746.3008 0.0000 0.0000 24235.2209 -37301.0854 307.9843 -61536.3063 -37122.1894 309.9040 143.7901 160.5856 348714.5320 -25.7386 -24.7195 PRESSURE: 48534500 491.074 -36.8422 -20.4577 -36.8422 545.005 -232.934 -20.4577 -232.934 956.448 GPRESSURE: 48534500 482.528 72.3915 -156.012 22.8934 697.051 -142.616 -94.9829 -205.91 910.948 PRESSAVG: 48534500 22.7387 -26.6874 27.0536 -26.6874 -22.8491 5.41926 27.0536 5.41926 -21.0452 GPRESSAVG: 48534500 20.7303 -24.7414 26.5368 -26.4857 -21.9697 4.87404 24.575 6.64517 -21.367 TIMING: 48534500 CPU: 95455.4, 0.00974422/step Wall: 95455.4, 0.00974422/step, 3.96671 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48534500 1913.9599 10518.7358 6886.3681 86.3903 -81443.6595 665.4769 0.0000 0.0000 24360.0086 -37012.7199 309.5702 -61372.7285 -36844.9945 309.7986 664.1760 696.8425 349116.3494 -7.0519 -7.5355 WRITING COORDINATES TO DCD FILE AT STEP 48535000 WRITING COORDINATES TO RESTART FILE AT STEP 48535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48535000 -124.023 -251.918 -383.545 -251.918 -185.502 60.0619 -383.545 60.0619 477.892 GPRESSURE: 48535000 -18.8754 -373.615 -231.773 -159.931 -184.803 30.4915 -304.243 58.1457 440.873 PRESSAVG: 48535000 35.1096 -25.5031 48.9183 -25.5031 -17.6538 1.62611 48.9183 1.62611 2.4286 GPRESSAVG: 48535000 36.6228 -26.9928 49.9653 -26.6689 -18.0461 1.42573 48.3551 1.40308 2.9383 TIMING: 48535000 CPU: 95460.3, 0.00980194/step Wall: 95460.3, 0.00980194/step, 3.98884 hours remaining, 3952.265625 MB of memory 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 1873.2533 10466.5734 6966.3041 88.4263 -81187.6072 551.0907 0.0000 0.0000 24313.7691 -36928.1905 308.9825 -61241.9595 -36757.9709 310.9506 56.1225 79.0651 349575.4705 6.6281 7.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48535000 LDB: ============= START OF LOAD BALANCING ============== 95465.4 LDB: ============== END OF LOAD BALANCING =============== 95465.4 LDB: =============== DONE WITH MIGRATION ================ 95465.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95465.8 LDB: Largest compute 2528 load 0.043394 is 13.2% of average load 0.328715 LDB: Average compute 0.012434 is 3.8% of average load 0.328715 LDB: TIME 95465.8 LOAD: AVG 0.328715 MAX 0.360049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95465.8 LOAD: AVG 0.328715 MAX 0.360049 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95465.8 LOAD: AVG 0.328715 MAX 0.347993 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95465.8 LDB: =============== DONE WITH MIGRATION ================ 95465.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48535500 -384.538 179.4 128.92 179.4 405.964 437.119 128.92 437.119 -470.211 GPRESSURE: 48535500 -349.8 121.456 107.406 73.3718 346.584 533.099 84.789 299.947 -436.392 PRESSAVG: 48535500 -4.04197 21.1361 37.1932 21.1361 -44.1325 21.2599 37.1932 21.2599 -18.5504 GPRESSAVG: 48535500 -5.21545 20.4701 36.4851 20.5315 -41.679 23.4879 38.3799 22.95 -18.1598 TIMING: 48535500 CPU: 95465.2, 0.00972914/step Wall: 95465.2, 0.00972914/step, 3.95787 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48535500 1926.1703 10430.9064 6911.2152 101.5915 -81106.6321 496.6785 0.0000 0.0000 24513.5497 -36726.5204 311.5214 -61240.0701 -36553.3256 311.4897 -149.5953 -146.5360 351096.9788 -22.2416 -21.6847 PRESSURE: 48536000 -244.417 119.742 -34.9162 119.742 -452.12 -196.576 -34.9162 -196.576 -530.757 GPRESSURE: 48536000 -165.706 108.316 -21.6347 93.5638 -330.094 -125.924 -139.362 -198.413 -675.227 PRESSAVG: 48536000 22.0494 34.4944 -42.3675 34.4944 -6.99137 -44.3731 -42.3675 -44.3731 -2.49332 GPRESSAVG: 48536000 22.7746 37.1364 -41.8564 34.9139 -8.82647 -45.5415 -41.7984 -42.5405 -2.24419 TIMING: 48536000 CPU: 95470, 0.00971385/step Wall: 95470, 0.00971385/step, 3.9503 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48536000 1917.5925 10414.8125 6930.4087 93.4292 -81088.3411 493.6087 0.0000 0.0000 24357.4507 -36881.0389 309.5377 -61238.4896 -36702.2813 311.4798 -409.0981 -390.3423 351921.8027 4.1882 3.9013 PRESSURE: 48536500 141.699 91.7223 -237.008 91.7223 101.345 -157.768 -237.008 -157.768 -82.9897 GPRESSURE: 48536500 100.216 -14.6026 -284.781 132.103 8.12005 -47.2833 -282.985 -185.055 93.3397 PRESSAVG: 48536500 26.8131 -6.06916 -1.60202 -6.06916 -28.6943 -43.2804 -1.60202 -43.2804 -23.1166 GPRESSAVG: 48536500 24.9375 -8.74425 -1.03378 -6.05228 -29.7443 -42.4943 -1.21863 -42.7158 -22.2002 TIMING: 48536500 CPU: 95474.9, 0.00968506/step Wall: 95474.9, 0.00968506/step, 3.93724 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48536500 1839.0628 10441.8362 6933.3619 87.6480 -81248.1275 543.5005 0.0000 0.0000 24423.4770 -36979.2410 310.3767 -61402.7181 -36803.6002 310.3647 53.3514 67.2254 350705.3576 -8.3326 -9.0023 LDB: ============= START OF LOAD BALANCING ============== 95480.9 LDB: ============== END OF LOAD BALANCING =============== 95480.9 LDB: =============== DONE WITH MIGRATION ================ 95480.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95481.3 LDB: Largest compute 132 load 0.045333 is 13.7% of average load 0.331613 LDB: Average compute 0.012493 is 3.8% of average load 0.331613 LDB: TIME 95481.3 LOAD: AVG 0.331613 MAX 0.351125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95481.3 LOAD: AVG 0.331613 MAX 0.351125 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95481.3 LOAD: AVG 0.331613 MAX 0.351125 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95481.3 LDB: =============== DONE WITH MIGRATION ================ 95481.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48537000 373.67 -151.291 38.818 -151.291 327.339 97.596 38.818 97.596 141.912 GPRESSURE: 48537000 437.405 -234.989 182.674 -230.002 367.637 -25.9911 -87.0324 -48.9331 105.091 PRESSAVG: 48537000 27.5919 -24.6812 35.3586 -24.6812 -64.2169 -9.29021 35.3586 -9.29021 -5.33871 GPRESSAVG: 48537000 26.9585 -23.4691 36.4946 -24.7442 -63.1187 -10.1687 34.7766 -11.0962 -5.87907 TIMING: 48537000 CPU: 95479.7, 0.00970613/step Wall: 95479.7, 0.00970613/step, 3.94446 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48537000 1910.6983 10387.4705 7035.3175 81.5412 -81849.2257 796.6900 0.0000 0.0000 24647.7998 -36989.7085 313.2274 -61637.5083 -36809.7441 310.7827 280.9737 303.3776 347758.5101 -13.9879 -14.0131 PRESSURE: 48537500 -142.055 133.614 148.797 133.614 -6.11498 -185.947 148.797 -185.947 -0.499448 GPRESSURE: 48537500 -108.375 68.7236 165.598 217.384 23.9898 -214.858 284.95 -76.6162 38.5931 PRESSAVG: 48537500 42.7672 17.2617 10.2172 17.2617 26.1082 -19.1679 10.2172 -19.1679 40.0273 GPRESSAVG: 48537500 43.7183 16.6235 9.93106 18.4795 26.5992 -22.5478 10.5874 -16.8736 38.8781 TIMING: 48537500 CPU: 95484.6, 0.00974254/step Wall: 95484.6, 0.00974254/step, 3.95791 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48537500 1866.0596 10437.1699 6938.7857 89.9687 -81512.2372 511.0095 0.0000 0.0000 24311.9874 -37357.2562 308.9599 -61669.2437 -37180.5570 310.0376 -49.5564 -15.2642 349626.0789 36.3009 36.3985 PRESSURE: 48538000 231.187 66.0602 125.938 66.0602 592.038 68.1379 125.938 68.1379 -449.135 GPRESSURE: 48538000 293.373 150.39 35.8119 -23.2171 468.403 168.351 7.44329 -40.7392 -402.388 PRESSAVG: 48538000 -16.3915 29.2151 13.1525 29.2151 16.654 6.4488 13.1525 6.4488 -23.604 GPRESSAVG: 48538000 -16.3797 29.4446 12.608 29.1004 16.0601 6.24442 13.0943 5.31013 -23.2683 TIMING: 48538000 CPU: 95489.5, 0.00979946/step Wall: 95489.5, 0.00979946/step, 3.97967 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48538000 1952.0521 10482.6556 6937.3931 83.9526 -81640.9278 715.2956 0.0000 0.0000 24354.3031 -37115.2756 309.4977 -61469.5788 -36936.3795 309.9554 124.6970 119.7961 350299.7644 -7.7805 -7.8627 PRESSURE: 48538500 -283.267 34.5024 100.64 34.5024 478.932 232.022 100.64 232.022 455.322 GPRESSURE: 48538500 -70.8708 -118.534 44.1784 7.88376 296.246 82.5516 29.8354 226.774 429.302 PRESSAVG: 48538500 13.491 31.6909 38.0332 31.6909 21.5178 -7.22445 38.0332 -7.22445 -3.81428 GPRESSAVG: 48538500 14.4737 31.2933 36.1443 32.6621 21.1757 -7.18818 37.7959 -7.04978 -2.76341 TIMING: 48538500 CPU: 95494.4, 0.00978192/step Wall: 95494.4, 0.00978192/step, 3.97119 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48538500 1960.7075 10481.1941 7020.2651 89.8719 -81608.6388 786.1530 0.0000 0.0000 24538.5419 -36731.9053 311.8390 -61270.4471 -36557.6613 310.7982 216.9957 218.2260 350829.2247 10.3982 10.9620 LDB: ============= START OF LOAD BALANCING ============== 95496.6 LDB: ============== END OF LOAD BALANCING =============== 95496.6 LDB: =============== DONE WITH MIGRATION ================ 95496.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95497 LDB: Largest compute 2613 load 0.043757 is 13.2% of average load 0.330721 LDB: Average compute 0.012421 is 3.8% of average load 0.330721 LDB: TIME 95497 LOAD: AVG 0.330721 MAX 0.359305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95497 LOAD: AVG 0.330721 MAX 0.359305 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95497 LOAD: AVG 0.330721 MAX 0.3495 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95497 LDB: =============== DONE WITH MIGRATION ================ 95497 Info: useSync: 1 useProxySync: 0 PRESSURE: 48539000 123.807 -119.945 -164.235 -119.945 -255.929 502.998 -164.235 502.998 71.2214 GPRESSURE: 48539000 178.542 -66.5403 -105.93 79.0271 -236.896 470.816 -144.905 384.669 111.064 PRESSAVG: 48539000 -46.3674 -22.7464 -1.58915 -22.7464 -8.28067 2.89457 -1.58915 2.89457 -11.7675 GPRESSAVG: 48539000 -47.9894 -23.087 -0.176674 -22.1691 -7.54828 3.29623 -1.39432 3.13645 -11.1984 TIMING: 48539000 CPU: 95499.3, 0.00981396/step Wall: 95499.3, 0.00981396/step, 3.98283 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48539000 1919.1276 10398.7273 6956.2418 82.7533 -81354.7506 568.2691 0.0000 0.0000 24502.4854 -36927.1461 311.3808 -61429.6315 -36750.1623 311.4923 -20.3002 17.5701 349451.0281 -22.1385 -22.2454 PRESSURE: 48539500 44.363 -89.6352 138.755 -89.6352 -342.671 -150.026 138.755 -150.026 89.2042 GPRESSURE: 48539500 189.842 -118.853 -57.9205 -76.4322 -357.776 -248.99 60.2568 -166.347 62.0399 PRESSAVG: 48539500 47.7797 36.9145 6.48597 36.9145 -47.1861 -17.9063 6.48597 -17.9063 37.0845 GPRESSAVG: 48539500 49.3346 37.1554 3.58308 36.9355 -45.9243 -17.5533 5.1889 -16.1425 36.6164 TIMING: 48539500 CPU: 95504.2, 0.00976549/step Wall: 95504.2, 0.00976549/step, 3.96181 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48539500 1918.7321 10410.2015 7005.9106 92.1333 -81508.1790 703.6697 0.0000 0.0000 24340.4341 -37037.0977 309.3214 -61377.5318 -36858.0847 310.4741 -69.7013 -35.2979 349889.9351 12.5594 13.3423 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 389.64 55.0103 -350.201 55.0103 -130.781 336.667 -350.201 336.667 148.311 GPRESSURE: 48540000 250.345 74.1534 -273.453 115.454 -68.9184 230.778 -162.23 211.789 248.768 PRESSAVG: 48540000 -33.8098 45.7209 9.75581 45.7209 -1.29365 21.564 9.75581 21.564 6.95606 GPRESSAVG: 48540000 -34.1998 45.4032 10.2451 44.875 1.02065 22.9521 10.4347 20.9294 7.28345 TIMING: 48540000 CPU: 95509.1, 0.00987965/step Wall: 95509.1, 0.00987965/step, 4.00675 hours remaining, 3952.265625 MB of memory 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 1964.5933 10388.9737 7015.7993 89.6452 -81414.7848 736.6611 0.0000 0.0000 24548.4153 -36670.6969 311.9645 -61219.1122 -36500.6502 310.3701 135.7231 143.3983 350882.4076 -9.3825 -8.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48540000 LDB: ============= START OF LOAD BALANCING ============== 95512.3 LDB: ============== END OF LOAD BALANCING =============== 95512.3 LDB: =============== DONE WITH MIGRATION ================ 95512.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95512.7 LDB: Largest compute 2613 load 0.043835 is 13.3% of average load 0.330183 LDB: Average compute 0.012375 is 3.7% of average load 0.330183 LDB: TIME 95512.7 LOAD: AVG 0.330183 MAX 0.366553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95512.7 LOAD: AVG 0.330183 MAX 0.366553 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95512.7 LOAD: AVG 0.330183 MAX 0.349755 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95512.7 LDB: =============== DONE WITH MIGRATION ================ 95512.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48540500 -441.495 -111.576 -247.603 -111.576 -153.283 -68.2781 -247.603 -68.2781 -253.562 GPRESSURE: 48540500 -344.652 -58.0716 -300.256 -171.817 -244.399 -60.1177 -347.805 -115.821 -178.294 PRESSAVG: 48540500 -46.8978 42.9623 0.816429 42.9623 -13.7388 30.0142 0.816429 30.0142 21.0209 GPRESSAVG: 48540500 -47.2538 42.3251 1.44776 43.1772 -14.1657 30.2809 2.2637 28.8927 20.9532 TIMING: 48540500 CPU: 95514, 0.00980672/step Wall: 95514, 0.00980672/step, 3.97581 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48540500 1894.3408 10560.5116 6943.8997 98.4060 -81516.8068 668.9082 0.0000 0.0000 24343.6514 -37007.0891 309.3623 -61350.7405 -36838.4257 310.6071 -282.7797 -255.7813 350022.0154 -13.2052 -13.4888 PRESSURE: 48541000 347.136 205.011 -217.508 205.011 -426.676 32.8624 -217.508 32.8624 407.564 GPRESSURE: 48541000 362.358 -56.2273 -248.201 69.3035 -400.7 -89.3458 -150.489 -38.4074 400.463 PRESSAVG: 48541000 -9.81251 11.3076 -41.5718 11.3076 -33.3613 -14.9215 -41.5718 -14.9215 7.836 GPRESSAVG: 48541000 -7.42129 10.5118 -44.5635 10.8195 -32.6932 -14.6614 -40.1304 -14.47 6.80598 TIMING: 48541000 CPU: 95518.9, 0.00976253/step Wall: 95518.9, 0.00976253/step, 3.95654 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48541000 1892.9672 10498.9063 6964.5835 86.0742 -81711.8992 672.8803 0.0000 0.0000 24100.4529 -37496.0349 306.2717 -61596.4878 -37309.0730 308.8881 109.3413 120.7069 350624.9668 -11.7793 -11.1028 PRESSURE: 48541500 256.381 135.803 -12.2051 135.803 226.206 137.596 -12.2051 137.596 -98.59 GPRESSURE: 48541500 274.728 214.413 114.384 -22.485 296.332 -23.2833 -25.5867 -56.8824 -117.543 PRESSAVG: 48541500 -83.4501 42.0092 -24.4473 42.0092 12.4996 -20.7671 -24.4473 -20.7671 -17.4199 GPRESSAVG: 48541500 -84.1256 41.5034 -22.5896 42.3237 11.8923 -20.2276 -24.4899 -21.9545 -15.791 TIMING: 48541500 CPU: 95523.8, 0.00976454/step Wall: 95523.8, 0.00976454/step, 3.95599 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48541500 1904.3847 10454.9696 6948.5257 89.9670 -81593.4432 705.1887 0.0000 0.0000 24466.1050 -37024.3026 310.9184 -61490.4076 -36849.1770 308.8182 127.9990 151.1723 350386.2476 -29.4568 -29.3414 LDB: ============= START OF LOAD BALANCING ============== 95527.9 LDB: ============== END OF LOAD BALANCING =============== 95527.9 LDB: =============== DONE WITH MIGRATION ================ 95527.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95528.3 LDB: Largest compute 100 load 0.043090 is 13.0% of average load 0.331576 LDB: Average compute 0.012480 is 3.8% of average load 0.331576 LDB: TIME 95528.3 LOAD: AVG 0.331576 MAX 0.36059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95528.3 LOAD: AVG 0.331576 MAX 0.36059 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95528.3 LOAD: AVG 0.331576 MAX 0.349918 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95528.3 LDB: =============== DONE WITH MIGRATION ================ 95528.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48542000 -402.774 374.07 -365.492 374.07 -384.689 -85.601 -365.492 -85.601 -214.607 GPRESSURE: 48542000 -380.621 255.227 -352.537 196.187 -358.223 -81.2849 -179.393 128.347 -197.611 PRESSAVG: 48542000 -53.8343 43.9366 38.0581 43.9366 51.031 26.1075 38.0581 26.1075 -19.1268 GPRESSAVG: 48542000 -53.3646 43.9544 38.5342 43.7731 50.8422 24.6324 38.4472 26.9058 -18.2469 TIMING: 48542000 CPU: 95528.7, 0.00972993/step Wall: 95528.7, 0.00972993/step, 3.94062 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48542000 1894.8584 10524.1932 6924.6957 87.4187 -81328.7302 401.5079 0.0000 0.0000 24304.2114 -37191.8448 308.8611 -61496.0563 -37010.9565 310.3077 -334.0237 -312.1516 349601.5806 -7.3101 -6.9231 PRESSURE: 48542500 493.941 -428.958 23.1712 -428.958 210.827 -152.079 23.1712 -152.079 84.6954 GPRESSURE: 48542500 408.15 -385.899 22.8128 -502.443 247.564 -238.849 -42.3622 -168.623 185.756 PRESSAVG: 48542500 -19.0614 4.1518 -45.4837 4.1518 -11.3089 -0.210413 -45.4837 -0.210413 28.0746 GPRESSAVG: 48542500 -18.2626 4.54854 -46.5322 4.69166 -9.75134 0.717498 -45.209 0.108225 27.4368 TIMING: 48542500 CPU: 95533.5, 0.00972812/step Wall: 95533.5, 0.00972811/step, 3.93853 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48542500 1865.7251 10433.0324 7010.1244 91.5428 -81368.4948 499.8120 0.0000 0.0000 24446.2598 -37021.9984 310.6663 -61468.2582 -36852.9905 310.0602 263.1543 280.4900 349105.5344 -0.7652 -0.1924 PRESSURE: 48543000 84.0633 82.6397 -189.956 82.6397 -4.49912 242.924 -189.956 242.924 44.224 GPRESSURE: 48543000 125.573 138.035 -269.139 159.938 39.4947 233.708 -28.4433 144.112 -50.7595 PRESSAVG: 48543000 22.6472 -62.0086 -1.68429 -62.0086 19.0254 -41.0527 -1.68429 -41.0527 27.9969 GPRESSAVG: 48543000 21.7625 -58.9998 -0.302447 -61.9563 18.062 -40.2573 -3.7812 -39.3204 29.1264 TIMING: 48543000 CPU: 95538.4, 0.00982043/step Wall: 95538.4, 0.00982043/step, 3.97455 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48543000 1963.9232 10435.5162 6934.1566 97.1259 -81748.6790 687.7172 0.0000 0.0000 24513.3571 -37116.8827 311.5189 -61630.2399 -36936.7108 310.9748 41.2627 38.1027 350048.6454 23.2232 22.9837 LDB: ============= START OF LOAD BALANCING ============== 95543.5 LDB: ============== END OF LOAD BALANCING =============== 95543.5 LDB: =============== DONE WITH MIGRATION ================ 95543.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95543.9 LDB: Largest compute 100 load 0.047571 is 14.4% of average load 0.330108 LDB: Average compute 0.012445 is 3.8% of average load 0.330108 LDB: TIME 95543.9 LOAD: AVG 0.330108 MAX 0.363026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95543.9 LOAD: AVG 0.330108 MAX 0.363026 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95543.9 LOAD: AVG 0.330108 MAX 0.349657 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95544 LDB: =============== DONE WITH MIGRATION ================ 95544 Info: useSync: 1 useProxySync: 0 PRESSURE: 48543500 286.383 -138.397 42.0188 -138.397 74.9153 312.18 42.0188 312.18 219.25 GPRESSURE: 48543500 355.358 -44.0723 124.941 -206.447 239.504 286.122 -235.399 164.76 93.761 PRESSAVG: 48543500 -20.4179 28.1301 63.6021 28.1301 22.6845 10.3634 63.6021 10.3634 -14.0378 GPRESSAVG: 48543500 -21.4236 27.7263 63.1076 28.1125 23.0472 10.5711 64.025 10.5764 -13.6519 TIMING: 48543500 CPU: 95543.3, 0.00979445/step Wall: 95543.3, 0.00979445/step, 3.96267 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48543500 1897.1620 10449.7248 6967.1662 98.8638 -81584.2596 643.4585 0.0000 0.0000 24485.6418 -37042.2425 311.1667 -61527.8843 -36872.2695 310.5925 193.5160 229.5411 350223.0763 -3.9237 -4.0094 PRESSURE: 48544000 329.165 245.68 41.6017 245.68 175.766 -49.679 41.6017 -49.679 -225.496 GPRESSURE: 48544000 286.596 277.556 18.5005 252.592 172.798 -167.975 307.484 -4.17936 -99.3789 PRESSAVG: 48544000 28.9973 27.908 47.4202 27.908 -6.805 -32.7898 47.4202 -32.7898 -24.4582 GPRESSAVG: 48544000 30.3463 26.4984 44.9616 27.348 -10.0318 -33.1387 48.5487 -30.2119 -22.9278 TIMING: 48544000 CPU: 95548.2, 0.00975674/step Wall: 95548.2, 0.00975674/step, 3.94606 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48544000 1933.0827 10326.9831 6943.6082 97.0835 -81753.7833 730.8356 0.0000 0.0000 24636.1519 -37086.0383 313.0794 -61722.1902 -36904.5580 309.3537 93.1450 120.0050 348372.9625 -0.7553 -0.8711 PRESSURE: 48544500 412.711 -96.2027 -110.795 -96.2027 303.791 -147.395 -110.795 -147.395 838.742 GPRESSURE: 48544500 469.129 -37.9194 -44.3927 -60.5756 300.536 -206.544 -45.6839 -14.4172 759.844 PRESSAVG: 48544500 34.9431 61.2754 49.6703 61.2754 -3.40381 -14.8834 49.6703 -14.8834 28.1773 GPRESSAVG: 48544500 33.501 60.6269 50.75 61.4708 -4.33905 -15.575 48.394 -15.355 27.7226 TIMING: 48544500 CPU: 95553.1, 0.00972453/step Wall: 95553.1, 0.00972452/step, 3.93168 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48544500 1973.1120 10508.8698 6990.6607 101.0607 -81596.1363 729.6087 0.0000 0.0000 24276.8084 -37016.0161 308.5128 -61292.8244 -36839.4512 310.3482 518.4144 509.8365 350536.2109 19.9055 18.9615 LDB: ============= START OF LOAD BALANCING ============== 95559.1 LDB: ============== END OF LOAD BALANCING =============== 95559.1 LDB: =============== DONE WITH MIGRATION ================ 95559.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95559.5 LDB: Largest compute 100 load 0.042993 is 13.0% of average load 0.331535 LDB: Average compute 0.012464 is 3.8% of average load 0.331535 LDB: TIME 95559.5 LOAD: AVG 0.331535 MAX 0.357665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95559.5 LOAD: AVG 0.331535 MAX 0.357665 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95559.5 LOAD: AVG 0.331535 MAX 0.348414 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95559.5 LDB: =============== DONE WITH MIGRATION ================ 95559.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48545000 WRITING COORDINATES TO RESTART FILE AT STEP 48545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48545000 -117.272 -197.006 8.80897 -197.006 -703.529 -329.783 8.80897 -329.783 465.872 GPRESSURE: 48545000 -125.929 -213.925 51.1744 -10.5531 -613.977 -206.58 -96.2675 -292.532 386.312 PRESSAVG: 48545000 30.7792 -31.203 -7.78152 -31.203 0.937 0.326087 -7.78152 0.326087 -20.5316 GPRESSAVG: 48545000 29.332 -30.2569 -8.31948 -30.5064 0.176475 0.812341 -5.98906 0.405138 -20.8965 TIMING: 48545000 CPU: 95557.9, 0.00975244/step Wall: 95557.9, 0.00975244/step, 3.94161 hours remaining, 3952.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48545000 1909.1491 10565.2784 7011.7924 84.3154 -81057.1306 368.8867 0.0000 0.0000 24372.8439 -36744.8646 309.7333 -61117.7085 -36568.8503 311.3981 -118.3093 -117.8644 350319.2634 3.7282 2.8707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48545000 PRESSURE: 48545500 -198.337 17.6343 331.817 17.6343 -241.738 -330.8 331.817 -330.8 46.8328 GPRESSURE: 48545500 -152.08 54.7734 155.397 153.476 -190.5 -356.73 514.249 5.81608 8.26444 PRESSAVG: 48545500 3.69198 -48.8309 -0.549846 -48.8309 -8.74749 2.1495 -0.549846 2.1495 -4.00391 GPRESSAVG: 48545500 5.1146 -51.0722 -1.268 -49.2589 -8.27062 3.08135 -0.337746 3.83537 -4.95772 TIMING: 48545500 CPU: 95562.8, 0.00973452/step Wall: 95562.8, 0.00973453/step, 3.93302 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48545500 1927.3712 10414.3574 6917.6440 100.2967 -80973.8227 463.4136 0.0000 0.0000 24571.9275 -36578.8124 312.2633 -61150.7399 -36396.6135 311.3449 -131.0806 -111.4388 350984.0917 -3.0198 -2.7046 PRESSURE: 48546000 126.206 -123.628 -141.299 -123.628 -699.36 -249.616 -141.299 -249.616 -433.637 GPRESSURE: 48546000 -18.4512 -27.4613 -165 -142.62 -440.667 -229.752 -92.4707 -388.907 -505.586 PRESSAVG: 48546000 35.8435 -26.0722 -26.8538 -26.0722 -45.6036 10.7606 -26.8538 10.7606 26.9248 GPRESSAVG: 48546000 33.6512 -26.1513 -26.5534 -25.355 -46.3273 13.1125 -27.0393 9.27345 27.7943 TIMING: 48546000 CPU: 95567.7, 0.00969491/step Wall: 95567.7, 0.00969491/step, 3.91567 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48546000 1906.4497 10510.4910 6937.0746 89.0080 -81192.9106 542.4340 0.0000 0.0000 24317.4126 -36890.0407 309.0288 -61207.4533 -36707.3722 310.8447 -335.5968 -321.5682 349770.6188 5.7216 5.0394 PRESSURE: 48546500 533.669 18.0747 -36.067 18.0747 621.324 52.3223 -36.067 52.3223 80.0323 GPRESSURE: 48546500 439.233 22.3782 -118.441 21.2717 643.102 6.68822 -180.985 -50.5657 102.72 PRESSAVG: 48546500 -50.7626 12.9145 -62.0334 12.9145 23.2575 -41.4823 -62.0334 -41.4823 11.3295 GPRESSAVG: 48546500 -48.7396 12.379 -60.7468 13.4545 22.3094 -43.072 -62.3478 -41.4622 11.84 TIMING: 48546500 CPU: 95572.5, 0.00969648/step Wall: 95572.5, 0.00969648/step, 3.91495 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48546500 1936.5181 10410.0916 6945.2500 87.6599 -81448.9414 755.2935 0.0000 0.0000 24646.4319 -36667.6964 313.2101 -61314.1283 -36476.6937 310.9488 411.6751 395.0183 349801.0711 -5.3919 -4.8634 LDB: ============= START OF LOAD BALANCING ============== 95574.7 LDB: ============== END OF LOAD BALANCING =============== 95574.7 LDB: =============== DONE WITH MIGRATION ================ 95574.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95575.1 LDB: Largest compute 2612 load 0.041408 is 12.5% of average load 0.330641 LDB: Average compute 0.012463 is 3.8% of average load 0.330641 LDB: TIME 95575.1 LOAD: AVG 0.330641 MAX 0.365287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95575.1 LOAD: AVG 0.330641 MAX 0.365287 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95575.1 LOAD: AVG 0.330641 MAX 0.34977 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95575.1 LDB: =============== DONE WITH MIGRATION ================ 95575.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48547000 -142.693 223.51 476.167 223.51 63.7253 82.0878 476.167 82.0878 -263.8 GPRESSURE: 48547000 -49.6082 210.954 296.655 180.701 -13.2832 2.79342 285.678 59.6749 -233.665 PRESSAVG: 48547000 -1.77059 26.2253 -31.4114 26.2253 13.2353 43.2504 -31.4114 43.2504 -14.4859 GPRESSAVG: 48547000 -1.20717 27.6256 -29.5727 23.7898 12.5178 44.2882 -33.5512 44.0453 -14.7215 TIMING: 48547000 CPU: 95577.4, 0.00971197/step Wall: 95577.4, 0.00971197/step, 3.91986 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48547000 1918.9940 10426.3229 6983.8285 81.0973 -81661.7418 693.3578 0.0000 0.0000 24510.7157 -37047.4255 311.4854 -61558.1412 -36856.9798 310.5803 -114.2561 -98.8520 349592.0436 -1.0071 -1.1369 PRESSURE: 48547500 102.084 -54.9185 191.744 -54.9185 -168.738 59.2558 191.744 59.2558 -872.721 GPRESSURE: 48547500 162.423 -224.197 369.968 33.9581 -206.317 -95.7583 282.432 93.64 -843.871 PRESSAVG: 48547500 -5.30986 9.11653 22.8809 9.11653 18.4549 -11.0968 22.8809 -11.0968 10.9486 GPRESSAVG: 48547500 -6.85023 8.9899 22.1401 11.8296 18.2659 -9.53777 24.0116 -10.5947 10.8321 TIMING: 48547500 CPU: 95582.2, 0.00965462/step Wall: 95582.2, 0.00965462/step, 3.89537 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48547500 1946.2973 10417.8724 6955.7586 103.3849 -81175.6099 455.4274 0.0000 0.0000 24265.5080 -37031.3612 308.3692 -61296.8692 -36849.1344 310.3233 -313.1250 -295.9219 350362.3948 8.0312 7.4159 PRESSURE: 48548000 385.414 5.33575 166.028 5.33575 60.7497 280.323 166.028 280.323 391.32 GPRESSURE: 48548000 338.052 -89.6408 36.8098 -16.3154 318.774 358.213 147.411 265.662 240.689 PRESSAVG: 48548000 63.7112 -12.7219 -16.1325 -12.7219 6.37366 -47.9009 -16.1325 -47.9009 17.0466 GPRESSAVG: 48548000 64.2229 -13.3089 -16.2972 -11.9944 7.19105 -46.9916 -18.6157 -47.1872 16.3468 TIMING: 48548000 CPU: 95587, 0.00971544/step Wall: 95587, 0.00971545/step, 3.91856 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48548000 1918.0290 10459.7170 6944.1447 86.6921 -81522.2686 737.4175 0.0000 0.0000 24392.1653 -36984.1030 309.9788 -61376.2683 -36815.5689 309.1451 279.1612 299.1717 349725.9047 29.0438 29.2536 LDB: ============= START OF LOAD BALANCING ============== 95590.2 LDB: ============== END OF LOAD BALANCING =============== 95590.2 LDB: =============== DONE WITH MIGRATION ================ 95590.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95590.6 LDB: Largest compute 100 load 0.043134 is 13.1% of average load 0.328792 LDB: Average compute 0.012424 is 3.8% of average load 0.328792 LDB: TIME 95590.6 LOAD: AVG 0.328792 MAX 0.356669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95590.6 LOAD: AVG 0.328792 MAX 0.356669 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95590.6 LOAD: AVG 0.328792 MAX 0.348261 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95590.6 LDB: =============== DONE WITH MIGRATION ================ 95590.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48548500 -487.432 33.4538 -199.443 33.4538 -277.555 -92.8889 -199.443 -92.8889 -355.443 GPRESSURE: 48548500 -545.363 -48.4811 -213.613 135.652 -317.778 -16.744 -196.775 -97.7401 -194.567 PRESSAVG: 48548500 16.51 -54.438 12.0321 -54.438 -3.48205 9.28175 12.0321 9.28175 -14.4719 GPRESSAVG: 48548500 15.7316 -53.3585 14.3906 -54.1104 -3.58017 9.32957 12.1586 10.2412 -13.3537 TIMING: 48548500 CPU: 95591.9, 0.00977341/step Wall: 95591.9, 0.00977341/step, 3.94059 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48548500 1936.1209 10536.5985 6929.2065 101.0378 -81465.1681 514.9845 0.0000 0.0000 24481.5346 -36965.6853 311.1145 -61447.2199 -36782.1789 310.6498 -373.4767 -352.5694 351187.5638 -0.4813 -0.4008 PRESSURE: 48549000 445.227 -45.7131 305.223 -45.7131 -6.46534 360.972 305.223 360.972 427.278 GPRESSURE: 48549000 407.802 -267.659 145.166 -188.589 19.1992 267.942 285.458 215.549 444.595 PRESSAVG: 48549000 24.3237 41.2488 9.85187 41.2488 -18.4438 -29.5673 9.85187 -29.5673 -19.4965 GPRESSAVG: 48549000 22.8566 42.4539 10.008 39.8181 -20.0557 -31.2075 11.3648 -29.3048 -19.2162 TIMING: 48549000 CPU: 95596.8, 0.00971877/step Wall: 95596.8, 0.00971877/step, 3.91721 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48549000 1925.4410 10367.4283 6980.1189 92.7378 -81445.8297 741.8584 0.0000 0.0000 24287.8636 -37050.3817 308.6533 -61338.2453 -36868.1681 309.9837 288.6800 290.5321 351642.2528 -4.5389 -5.4717 PRESSURE: 48549500 -230.599 136.996 -193.125 136.996 -216.236 -180.524 -193.125 -180.524 -233.082 GPRESSURE: 48549500 -159.065 60.3179 -108.836 -87.5455 -181.897 -131.435 -115.552 -116.676 -277.471 PRESSAVG: 48549500 17.8359 30.961 38.1624 30.961 22.135 -7.0824 38.1624 -7.0824 6.4909 GPRESSAVG: 48549500 19.5216 30.0174 40.113 30.5688 21.3739 -7.69095 40.1798 -6.2874 6.25626 TIMING: 48549500 CPU: 95601.6, 0.00970515/step Wall: 95601.6, 0.00970515/step, 3.91037 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48549500 1871.0612 10467.0382 6907.7106 86.2240 -81329.0807 629.6128 0.0000 0.0000 24642.8860 -36724.5478 313.1650 -61367.4338 -36541.9085 311.1869 -226.6386 -206.1443 352598.2765 15.4872 15.7173 LDB: ============= START OF LOAD BALANCING ============== 95605.8 LDB: ============== END OF LOAD BALANCING =============== 95605.8 LDB: =============== DONE WITH MIGRATION ================ 95605.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95606.2 LDB: Largest compute 107 load 0.045717 is 13.9% of average load 0.329275 LDB: Average compute 0.012351 is 3.8% of average load 0.329275 LDB: TIME 95606.2 LOAD: AVG 0.329275 MAX 0.355323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95606.2 LOAD: AVG 0.329275 MAX 0.355323 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95606.2 LOAD: AVG 0.329275 MAX 0.347085 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95606.2 LDB: =============== DONE WITH MIGRATION ================ 95606.2 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 -372.306 146.097 52.9534 146.097 -279.598 169.67 52.9534 169.67 -173.497 GPRESSURE: 48550000 -348.415 32.3701 82.6547 -49.17 -336.528 231.432 110.417 150.724 -101.791 PRESSAVG: 48550000 19.425 4.44423 -10.339 4.44423 -1.96085 -41.4635 -10.339 -41.4635 -12.9472 GPRESSAVG: 48550000 20.7081 3.55086 -11.2877 3.1103 -2.93895 -40.5333 -10.166 -42.1774 -13.0882 TIMING: 48550000 CPU: 95606.5, 0.00979175/step Wall: 95606.5, 0.00979175/step, 3.9439 hours remaining, 3952.265625 MB of memory 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 1892.8847 10514.4688 6919.7152 87.3812 -81270.6945 562.0995 0.0000 0.0000 24512.3318 -36781.8133 311.5059 -61294.1452 -36610.6366 310.9098 -275.1336 -262.2449 352210.5945 1.5056 1.5603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48550000 PRESSURE: 48550500 184.486 181.087 180.119 181.087 357.693 156.292 180.119 156.292 -254.507 GPRESSURE: 48550500 112.293 41.8295 107.496 143.769 250.849 209.908 199.199 353.296 -107.45 PRESSAVG: 48550500 -6.7392 -22.0281 -42.6961 -22.0281 -22.3034 -34.9045 -42.6961 -34.9045 9.93681 GPRESSAVG: 48550500 -6.51993 -22.8576 -43.4731 -21.178 -22.6698 -35.0089 -42.1768 -34.8011 10.0126 TIMING: 48550500 CPU: 95611.4, 0.00967136/step Wall: 95611.4, 0.00967136/step, 3.89407 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48550500 1887.2113 10335.7805 6977.3714 91.0033 -81417.3065 684.4320 0.0000 0.0000 24481.1250 -36960.3831 311.1093 -61441.5081 -36785.7690 310.8404 95.8907 85.2306 351187.8479 -6.3686 -6.3924 PRESSURE: 48551000 -287.34 -206.942 134.513 -206.942 35.7484 -368.067 134.513 -368.067 79.558 GPRESSURE: 48551000 -322.565 -358.614 116.991 -177.362 34.4542 -348.498 140.742 -202.699 122.313 PRESSAVG: 48551000 46.6871 -17.0348 20.442 -17.0348 3.55795 36.5556 20.442 36.5556 -9.42264 GPRESSAVG: 48551000 47.7625 -18.5457 20.1087 -14.3257 3.0972 38.4895 19.2386 35.6602 -6.95651 TIMING: 48551000 CPU: 95616.3, 0.00974916/step Wall: 95616.3, 0.00974916/step, 3.92404 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48551000 1879.0002 10443.2526 6956.5407 92.3767 -81355.3602 641.1552 0.0000 0.0000 24301.4718 -37041.5631 308.8263 -61343.0349 -36863.1203 310.1411 -57.3444 -55.2659 351327.3232 13.6075 14.6344 LDB: ============= START OF LOAD BALANCING ============== 95621.4 LDB: ============== END OF LOAD BALANCING =============== 95621.4 LDB: =============== DONE WITH MIGRATION ================ 95621.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95621.8 LDB: Largest compute 107 load 0.045159 is 13.7% of average load 0.328857 LDB: Average compute 0.012403 is 3.8% of average load 0.328857 LDB: TIME 95621.8 LOAD: AVG 0.328857 MAX 0.352047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95621.8 LOAD: AVG 0.328857 MAX 0.352047 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95621.8 LOAD: AVG 0.328857 MAX 0.348181 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95621.8 LDB: =============== DONE WITH MIGRATION ================ 95621.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48551500 141.362 194.896 39.4544 194.896 -191.252 242.018 39.4544 242.018 -648.737 GPRESSURE: 48551500 100.226 86.9484 4.31934 354.99 -107.116 73.4631 -164.409 258.296 -710.532 PRESSAVG: 48551500 19.0901 12.07 40.5227 12.07 20.122 -15.9435 40.5227 -15.9435 -19.3217 GPRESSAVG: 48551500 18.7808 13.8981 44.3566 10.8939 22.6527 -13.002 40.2262 -16.6417 -19.5019 TIMING: 48551500 CPU: 95621.1, 0.00976532/step Wall: 95621.1, 0.00976532/step, 3.92918 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48551500 1904.6468 10308.1883 6961.6029 91.2403 -81236.3640 545.0839 0.0000 0.0000 24351.9869 -37073.6148 309.4682 -61425.6017 -36900.8317 310.1814 -232.8755 -239.1408 351259.7094 6.6301 7.3105 PRESSURE: 48552000 -586.184 -392.323 320.824 -392.323 -478.001 54.1708 320.824 54.1708 295.981 GPRESSURE: 48552000 -594.717 -234.889 312.446 -359.966 -331.327 5.3587 480.828 165.497 172.885 PRESSAVG: 48552000 15.5916 0.22787 11.8242 0.22787 31.398 -22.4999 11.8242 -22.4999 -22.3347 GPRESSAVG: 48552000 14.1864 0.372229 11.3005 -0.389812 31.1093 -22.1383 12.9128 -20.8228 -21.4618 TIMING: 48552000 CPU: 95626, 0.00968748/step Wall: 95626, 0.00968748/step, 3.89652 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48552000 1888.5511 10451.6851 6982.7990 89.8386 -81273.8421 628.7071 0.0000 0.0000 24258.4651 -36973.7961 308.2797 -61232.2612 -36801.0598 310.3494 -256.0680 -251.0528 351195.9472 8.2183 7.9446 PRESSURE: 48552500 -362.298 -158.688 -169.659 -158.688 13.79 -287.862 -169.659 -287.862 75.4156 GPRESSURE: 48552500 -376.784 -157.667 -207.078 -174.07 -43.8496 -188.069 -164.867 -366.723 196.187 PRESSAVG: 48552500 43.4284 20.2289 -33.571 20.2289 -47.1175 -15.1673 -33.571 -15.1673 1.32368 GPRESSAVG: 48552500 45.0598 20.2499 -32.7038 20.2984 -46.9422 -16.7309 -32.8735 -15.7934 1.47461 TIMING: 48552500 CPU: 95630.8, 0.00968768/step Wall: 95630.8, 0.00968768/step, 3.89525 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48552500 1925.7987 10286.5404 6962.7240 73.6370 -81650.2912 780.1892 0.0000 0.0000 24348.9066 -37272.4954 309.4291 -61621.4020 -37097.9326 310.3058 -91.0307 -74.8154 350864.1852 -0.7885 -0.1359 LDB: ============= START OF LOAD BALANCING ============== 95636.9 LDB: ============== END OF LOAD BALANCING =============== 95636.9 LDB: =============== DONE WITH MIGRATION ================ 95636.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95637.3 LDB: Largest compute 100 load 0.047852 is 14.5% of average load 0.329861 LDB: Average compute 0.012418 is 3.8% of average load 0.329861 LDB: TIME 95637.3 LOAD: AVG 0.329861 MAX 0.359152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95637.3 LOAD: AVG 0.329861 MAX 0.359152 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95637.3 LOAD: AVG 0.329861 MAX 0.349448 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95637.3 LDB: =============== DONE WITH MIGRATION ================ 95637.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48553000 56.4462 -201.983 669.588 -201.983 251.513 -96.0438 669.588 -96.0438 -102.122 GPRESSURE: 48553000 172.837 -217.637 550.867 -173.654 146.923 -211 580.108 -6.35367 -131.265 PRESSAVG: 48553000 39.0845 63.7559 22.2782 63.7559 -9.28403 -22.8642 22.2782 -22.8642 -7.69522 GPRESSAVG: 48553000 39.1082 64.1037 20.5636 64.7211 -10.2197 -21.6179 22.6742 -23.5754 -7.4924 TIMING: 48553000 CPU: 95635.7, 0.00975194/step Wall: 95635.7, 0.00975194/step, 3.91974 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48553000 1926.6743 10389.1015 6887.9482 98.1089 -81542.8556 735.4584 0.0000 0.0000 24384.7195 -37120.8446 309.8842 -61505.5641 -36936.1610 309.6563 68.6125 62.8317 350420.6561 7.3684 7.1320 PRESSURE: 48553500 335.804 109.663 43.1755 109.663 112.3 -176.486 43.1755 -176.486 404.424 GPRESSURE: 48553500 262.08 -18.1936 106.589 -52.5812 206.539 -18.295 109.182 -291.351 421.441 PRESSAVG: 48553500 -13.8695 14.9613 22.5725 14.9613 -19.1173 21.3424 22.5725 21.3424 1.41438 GPRESSAVG: 48553500 -13.9732 14.5139 24.0312 16.0062 -16.2997 21.5234 23.1638 24.0152 2.59664 TIMING: 48553500 CPU: 95640.6, 0.0097166/step Wall: 95640.6, 0.0097166/step, 3.90418 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48553500 1899.4106 10519.3271 6962.6299 91.9717 -81629.9797 852.3478 0.0000 0.0000 24316.5554 -36987.7371 309.0179 -61304.2925 -36808.7532 309.5262 284.1760 296.6868 350430.1567 -10.5241 -9.2254 PRESSURE: 48554000 136.171 59.9603 65.4773 59.9603 37.2513 85.7106 65.4773 85.7106 180.829 GPRESSURE: 48554000 216.255 178.152 88.4814 18.4872 -84.4762 119.296 -132.347 71.9466 313.304 PRESSAVG: 48554000 11.9846 16.3834 33.4308 16.3834 11.6523 45.9876 33.4308 45.9876 25.4394 GPRESSAVG: 48554000 10.4242 19.3822 32.9311 18.3828 11.5797 47.2969 31.8831 46.1102 23.6344 TIMING: 48554000 CPU: 95645.4, 0.00968106/step Wall: 95645.4, 0.00968106/step, 3.88856 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48554000 1870.4545 10483.2898 6986.2081 79.5587 -81714.2206 880.7900 0.0000 0.0000 24521.0699 -36892.8496 311.6169 -61413.9195 -36715.2326 310.8811 118.0836 148.3610 350653.5469 16.3588 15.2128 PRESSURE: 48554500 121.829 -96.3459 41.6671 -96.3459 -482.647 -155.59 41.6671 -155.59 -296.652 GPRESSURE: 48554500 -49.4666 -177.282 101.21 -141.313 -405.671 -64.6759 -40.7981 -141.606 -145.788 PRESSAVG: 48554500 11.2237 61.1344 12.3264 61.1344 8.09261 -2.70762 12.3264 -2.70762 21.3855 GPRESSAVG: 48554500 10.6494 60.8585 12.0785 62.9306 6.33889 -2.22984 13.1401 -3.30506 23.6091 TIMING: 48554500 CPU: 95650.3, 0.00971601/step Wall: 95650.3, 0.00971601/step, 3.90125 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48554500 1877.9776 10409.8926 6923.7023 103.1936 -81539.2921 610.0936 0.0000 0.0000 24428.0693 -37186.3630 310.4351 -61614.4324 -37000.0872 310.8122 -219.1569 -200.3085 348668.3629 13.5673 13.5325 LDB: ============= START OF LOAD BALANCING ============== 95652.4 LDB: ============== END OF LOAD BALANCING =============== 95652.4 LDB: =============== DONE WITH MIGRATION ================ 95652.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95652.8 LDB: Largest compute 107 load 0.042377 is 12.8% of average load 0.330499 LDB: Average compute 0.012479 is 3.8% of average load 0.330499 LDB: TIME 95652.8 LOAD: AVG 0.330499 MAX 0.355951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95652.8 LOAD: AVG 0.330499 MAX 0.355951 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95652.8 LOAD: AVG 0.330499 MAX 0.350037 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95652.8 LDB: =============== DONE WITH MIGRATION ================ 95652.8 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 104.807 288.614 229.965 288.614 -355.772 134.28 229.965 134.28 -127.735 GPRESSURE: 48555000 168.93 268.288 184.445 242.883 -348.786 55.0102 254.423 309.87 -125.765 PRESSAVG: 48555000 26.8892 14.1134 -66.3555 14.1134 -7.19604 34.9345 -66.3555 34.9345 7.52769 GPRESSAVG: 48555000 28.6962 13.8118 -66.4812 12.4855 -6.58607 35.5989 -66.6391 34.4334 6.32331 TIMING: 48555000 CPU: 95655.2, 0.00980798/step Wall: 95655.2, 0.00980798/step, 3.93681 hours remaining, 3952.265625 MB of memory 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 1904.2492 10428.7592 6876.8065 91.1833 -81447.6453 618.2403 0.0000 0.0000 24365.7316 -37162.6752 309.6429 -61528.4068 -36980.5749 310.1848 -126.2332 -101.8739 350118.6393 9.0736 9.4778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48555000 PRESSURE: 48555500 -349.616 213.05 239.828 213.05 -600.218 340.699 239.828 340.699 -464.993 GPRESSURE: 48555500 -505.362 189.297 149.021 223.136 -493.272 476.991 104.375 295.989 -382.485 PRESSAVG: 48555500 -28.3874 17.3149 2.23493 17.3149 52.2036 59.2033 2.23493 59.2033 -16.2848 GPRESSAVG: 48555500 -28.6794 16.7981 -0.656862 18.2576 52.2452 59.5916 2.07649 58.8763 -14.896 TIMING: 48555500 CPU: 95660, 0.00971133/step Wall: 95660, 0.00971133/step, 3.89667 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48555500 1983.3788 10450.9968 6965.4705 85.6442 -81564.4604 547.1103 0.0000 0.0000 24472.5016 -37059.3583 310.9997 -61531.8599 -36880.5983 309.8855 -471.6089 -460.3731 350488.5294 2.5105 2.8900 PRESSURE: 48556000 68.8668 267.529 -136.317 267.529 -48.2322 170.786 -136.317 170.786 -200.148 GPRESSURE: 48556000 55.2861 255.312 -184.736 165.462 -113.443 188.191 -46.6145 219.371 -57.0341 PRESSAVG: 48556000 27.5117 -19.0798 71.5787 -19.0798 35.2027 15.149 71.5787 15.149 -0.443264 GPRESSAVG: 48556000 27.8102 -18.373 73.406 -18.3794 34.5026 16.8416 70.9133 15.2944 1.15347 TIMING: 48556000 CPU: 95664.9, 0.00971401/step Wall: 95664.9, 0.00971401/step, 3.8964 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48556000 1926.8678 10563.5815 6875.1905 81.2664 -81434.3373 665.0306 0.0000 0.0000 24240.5864 -37081.8142 308.0525 -61322.4006 -36897.5734 310.5619 -59.8377 -38.3969 350143.4839 20.7570 21.1554 LDB: ============= START OF LOAD BALANCING ============== 95668 LDB: ============== END OF LOAD BALANCING =============== 95668 LDB: =============== DONE WITH MIGRATION ================ 95668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95668.4 LDB: Largest compute 107 load 0.043360 is 13.1% of average load 0.331374 LDB: Average compute 0.012464 is 3.8% of average load 0.331374 LDB: TIME 95668.4 LOAD: AVG 0.331374 MAX 0.362668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95668.4 LOAD: AVG 0.331374 MAX 0.362668 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95668.4 LOAD: AVG 0.331374 MAX 0.350578 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95668.4 LDB: =============== DONE WITH MIGRATION ================ 95668.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48556500 -171.266 -356.82 242.253 -356.82 539.582 -183.942 242.253 -183.942 141.138 GPRESSURE: 48556500 -73.5158 -382.316 123.635 -502.072 483.098 67.203 219.813 -333.248 125.749 PRESSAVG: 48556500 -62.6815 2.24799 49.8832 2.24799 50.6539 18.2182 49.8832 18.2182 16.1659 GPRESSAVG: 48556500 -62.7307 3.27479 49.799 1.13507 51.0991 17.5892 50.0517 18.5175 15.8368 TIMING: 48556500 CPU: 95669.7, 0.00972265/step Wall: 95669.7, 0.00972265/step, 3.89851 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48556500 1891.4763 10350.0513 6909.6827 96.4007 -81645.8822 767.3948 0.0000 0.0000 24532.5903 -37098.2861 311.7634 -61630.8765 -36915.1464 309.6779 169.8180 178.4436 350754.3585 1.3794 1.4018 PRESSURE: 48557000 -84.2541 216.21 -166.169 216.21 130.308 211.334 -166.169 211.334 463.508 GPRESSURE: 48557000 -79.6081 292.413 -160.765 256.125 253.147 270.293 -299.436 177.39 375.794 PRESSAVG: 48557000 -74.9221 22.112 4.25978 22.112 43.792 -25.5732 4.25978 -25.5732 -10.6592 GPRESSAVG: 48557000 -75.2137 24.2469 4.24248 21.2481 43.6602 -26.2555 3.87692 -25.921 -10.6231 TIMING: 48557000 CPU: 95674.6, 0.00970794/step Wall: 95674.6, 0.00970794/step, 3.89127 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48557000 1949.3290 10458.7368 6962.2271 92.6775 -81305.3626 579.1229 0.0000 0.0000 24360.9051 -36902.3644 309.5816 -61263.2694 -36725.9857 310.4706 169.8537 183.1109 349842.0963 -13.9298 -14.0589 PRESSURE: 48557500 -164.246 70.3786 -82.5343 70.3786 343.012 32.8628 -82.5343 32.8628 117.794 GPRESSURE: 48557500 -236.524 219 -57.5244 43.9676 357.016 -113.056 -209.558 136.729 158.83 PRESSAVG: 48557500 -67.2452 13.43 -10.4563 13.43 73.0395 53.9819 -10.4563 53.9819 -5.67325 GPRESSAVG: 48557500 -67.5242 12.4117 -11.5374 14.3611 75.1084 52.669 -10.8753 53.6386 -6.94793 TIMING: 48557500 CPU: 95679.5, 0.00973967/step Wall: 95679.5, 0.00973967/step, 3.90263 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48557500 1918.1116 10611.1155 6909.4832 97.8804 -81503.5660 711.6017 0.0000 0.0000 24470.2490 -36785.1247 310.9711 -61255.3737 -36612.4481 311.2206 98.8531 93.1075 350182.1496 0.0403 0.2121 LDB: ============= START OF LOAD BALANCING ============== 95683.6 LDB: ============== END OF LOAD BALANCING =============== 95683.6 LDB: =============== DONE WITH MIGRATION ================ 95683.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95684 LDB: Largest compute 132 load 0.045937 is 14.0% of average load 0.328770 LDB: Average compute 0.012419 is 3.8% of average load 0.328770 LDB: TIME 95684 LOAD: AVG 0.32877 MAX 0.351784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95684 LOAD: AVG 0.32877 MAX 0.351784 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95684 LOAD: AVG 0.32877 MAX 0.348033 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95684 LDB: =============== DONE WITH MIGRATION ================ 95684 Info: useSync: 1 useProxySync: 0 PRESSURE: 48558000 -8.51784 19.4307 245.146 19.4307 54.7601 166.407 245.146 166.407 -230.263 GPRESSURE: 48558000 128.948 113.856 97.2675 -17.6502 -71.1283 -53.4806 319.205 133.44 -210.059 PRESSAVG: 48558000 -66.7728 7.50572 40.6695 7.50572 53.3025 20.2941 40.6695 20.2941 8.81645 GPRESSAVG: 48558000 -68.1487 7.96707 39.037 6.03084 52.0776 21.3209 41.5726 19.3769 7.40831 TIMING: 48558000 CPU: 95684.3, 0.0096766/step Wall: 95684.3, 0.0096766/step, 3.87601 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48558000 1909.6827 10414.0901 6904.8912 88.9092 -81666.7507 876.4257 0.0000 0.0000 24464.8152 -37007.9367 310.9021 -61472.7518 -36820.4817 311.0749 -61.3403 -50.7463 350474.8763 -1.5513 -2.8876 PRESSURE: 48558500 116.579 114.921 -326.077 114.921 156.504 -24.4736 -326.077 -24.4736 82.2088 GPRESSURE: 48558500 165.132 160.777 -269.152 74.4797 299.39 -5.76496 -393.083 114.919 10.1864 PRESSAVG: 48558500 -34.1294 -34.2519 -32.6975 -34.2519 -1.0646 -47.2764 -32.6975 -47.2764 -29.3977 GPRESSAVG: 48558500 -33.8397 -32.3888 -30.4897 -36.3015 0.123646 -46.9975 -31.6914 -47.394 -27.0391 TIMING: 48558500 CPU: 95689.2, 0.00970838/step Wall: 95689.2, 0.00970838/step, 3.8874 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48558500 1889.9475 10430.9472 6933.4620 93.0687 -81807.5993 786.0077 0.0000 0.0000 24438.3078 -37235.8584 310.5652 -61674.1662 -37061.1212 310.6358 118.4309 158.2364 349183.0975 -21.5306 -20.2517 PRESSURE: 48559000 97.5999 -266.895 -113.06 -266.895 33.3239 -181.453 -113.06 -181.453 205.68 GPRESSURE: 48559000 198.41 -129.651 -205.142 -144.267 -5.56887 -134.821 -77.3465 -242.998 164.724 PRESSAVG: 48559000 -10.2411 7.08242 6.24697 7.08242 42.4218 -17.8126 6.24697 -17.8126 -6.21963 GPRESSAVG: 48559000 -10.5994 5.84872 5.52098 7.06151 43.1639 -17.0481 5.46777 -19.6506 -7.36016 TIMING: 48559000 CPU: 95694.1, 0.00981962/step Wall: 95694.1, 0.00981962/step, 3.93058 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48559000 1857.3558 10366.6863 6995.4266 102.9468 -81652.4322 699.1961 0.0000 0.0000 24365.2841 -37265.5365 309.6372 -61630.8206 -37087.1232 309.3827 112.2012 119.1883 348689.0182 8.6537 8.4014 LDB: ============= START OF LOAD BALANCING ============== 95699.2 LDB: ============== END OF LOAD BALANCING =============== 95699.2 LDB: =============== DONE WITH MIGRATION ================ 95699.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95699.6 LDB: Largest compute 2463 load 0.043333 is 13.1% of average load 0.330629 LDB: Average compute 0.012494 is 3.8% of average load 0.330629 LDB: TIME 95699.6 LOAD: AVG 0.330629 MAX 0.355341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95699.6 LOAD: AVG 0.330629 MAX 0.355341 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95699.6 LOAD: AVG 0.330629 MAX 0.350087 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95699.6 LDB: =============== DONE WITH MIGRATION ================ 95699.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48559500 -464.976 59.2339 -54.0407 59.2339 107.929 -198.198 -54.0407 -198.198 48.2595 GPRESSURE: 48559500 -321.059 42.7304 -128.614 16.602 111.09 -362.22 24.0565 -144.395 -68.6844 PRESSAVG: 48559500 -34.8757 37.6462 24.4564 37.6462 9.96149 20.669 24.4564 20.669 3.31768 GPRESSAVG: 48559500 -33.9085 39.5168 23.0309 38.3083 12.1425 20.976 25.7761 21.1836 1.89281 TIMING: 48559500 CPU: 95698.9, 0.00977606/step Wall: 95698.9, 0.00977605/step, 3.91178 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48559500 1888.4756 10480.8173 6947.0914 81.2930 -81523.7499 564.8742 0.0000 0.0000 24441.1725 -37120.0258 310.6016 -61561.1984 -36952.1873 309.5605 -102.9292 -92.8845 350156.8229 -7.1988 -6.6244 WRITING COORDINATES TO DCD FILE AT STEP 48560000 WRITING COORDINATES TO RESTART FILE AT STEP 48560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48560000 -268.862 197.243 -362.994 197.243 -420.759 -271.048 -362.994 -271.048 -228.611 GPRESSURE: 48560000 -293.713 290.32 -408.713 160.979 -398.976 6.61537 -453.187 -224.362 -205.913 PRESSAVG: 48560000 26.1693 -12.8348 -22.0068 -12.8348 39.9659 10.8104 -22.0068 10.8104 23.6402 GPRESSAVG: 48560000 24.0089 -11.3969 -19.7096 -13.1567 39.7437 13.4796 -23.6679 9.63364 24.6454 TIMING: 48560000 CPU: 95703.8, 0.0097963/step Wall: 95703.8, 0.00979631/step, 3.91852 hours remaining, 3952.265625 MB of memory 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 1888.9902 10401.7271 6970.6724 88.0196 -81097.2914 436.6684 0.0000 0.0000 24519.3201 -36791.8937 311.5947 -61311.2138 -36613.1588 311.1340 -306.0772 -299.5341 350355.6697 29.9251 29.4660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48560000 PRESSURE: 48560500 355.865 3.53049 299.194 3.53049 161.253 -197.873 299.194 -197.873 845.13 GPRESSURE: 48560500 477.021 -136.58 263.73 -15.9919 200.631 -189.115 283.558 -146.84 693.385 PRESSAVG: 48560500 83.3136 -2.97865 19.3349 -2.97865 -45.8797 18.3155 19.3349 18.3155 8.55548 GPRESSAVG: 48560500 81.9323 -3.67264 17.4824 -2.85396 -45.7458 19.7484 20.011 17.7615 8.4667 TIMING: 48560500 CPU: 95708.7, 0.00972885/step Wall: 95708.7, 0.00972885/step, 3.89019 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48560500 1891.7318 10431.6524 6924.0832 92.1232 -81408.9311 732.9880 0.0000 0.0000 24297.8242 -37038.5282 308.7799 -61336.3524 -36862.0779 310.6596 454.0826 457.0122 349378.4465 15.3298 14.8844 LDB: ============= START OF LOAD BALANCING ============== 95714.8 LDB: ============== END OF LOAD BALANCING =============== 95714.8 LDB: =============== DONE WITH MIGRATION ================ 95714.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95715.2 LDB: Largest compute 77 load 0.045970 is 13.9% of average load 0.330034 LDB: Average compute 0.012419 is 3.8% of average load 0.330034 LDB: TIME 95715.2 LOAD: AVG 0.330034 MAX 0.354705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95715.2 LOAD: AVG 0.330034 MAX 0.354705 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95715.2 LOAD: AVG 0.330034 MAX 0.349256 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95715.2 LDB: =============== DONE WITH MIGRATION ================ 95715.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48561000 215.721 99.0642 -183.348 99.0642 286.052 12.6784 -183.348 12.6784 409.394 GPRESSURE: 48561000 130.227 82.9714 -196.805 -54.7662 394.486 -63.1462 -68.681 140.819 444.426 PRESSAVG: 48561000 -26.4635 24.9936 5.70594 24.9936 16.798 -24.6045 5.70594 -24.6045 17.2627 GPRESSAVG: 48561000 -28.1951 26.0124 7.227 26.2643 15.6725 -25.2042 7.44501 -24.1355 17.9899 TIMING: 48561000 CPU: 95713.6, 0.00976214/step Wall: 95713.6, 0.00976214/step, 3.90215 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48561000 1905.8588 10421.7839 6945.8515 94.4097 -81585.9579 733.0296 0.0000 0.0000 24439.5492 -37045.4753 310.5810 -61485.0245 -36872.7625 310.4005 303.7223 323.0463 350535.7023 2.5324 1.8224 PRESSURE: 48561500 102.716 -168.677 198.431 -168.677 396.288 102.635 198.431 102.635 719.591 GPRESSURE: 48561500 197.817 -90.555 169.788 -325.64 363.91 104.628 222.613 10.7361 761.219 PRESSAVG: 48561500 66.3396 -6.37762 24.9069 -6.37762 -32.0543 -10.5088 24.9069 -10.5088 14.2275 GPRESSAVG: 48561500 67.8071 -5.22755 23.5063 -7.90229 -32.069 -9.5381 24.4242 -14.0085 13.5381 TIMING: 48561500 CPU: 95718.5, 0.00975812/step Wall: 95718.5, 0.00975812/step, 3.89918 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48561500 1844.3999 10412.3986 6925.5973 90.2895 -81419.0250 820.4205 0.0000 0.0000 24438.6732 -36887.2459 310.5698 -61325.9191 -36707.2935 309.8756 406.1979 440.9819 351036.1060 16.1709 16.4254 PRESSURE: 48562000 260.436 -366.333 -34.3881 -366.333 -95.58 40.2065 -34.3881 40.2065 590.567 GPRESSURE: 48562000 270.985 -446.855 43.8518 -329.439 -94.3412 188.87 26.0741 39.3082 646.478 PRESSAVG: 48562000 42.7593 28.4641 -18.7188 28.4641 -10.507 -17.8816 -18.7188 -17.8816 4.0134 GPRESSAVG: 48562000 42.5293 29.5563 -20.6425 27.2515 -10.7155 -18.0908 -18.1697 -15.3579 4.55211 TIMING: 48562000 CPU: 95723.3, 0.00970403/step Wall: 95723.3, 0.00970403/step, 3.87622 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48562000 1944.3103 10383.3155 6892.4729 79.8521 -81361.9497 563.3614 0.0000 0.0000 24415.5064 -37083.1311 310.2754 -61498.6375 -36902.4930 311.1120 251.8077 274.3739 350352.1161 12.0886 12.1220 PRESSURE: 48562500 -37.0585 415.832 -43.5101 415.832 -323.993 13.4619 -43.5101 13.4619 -135.168 GPRESSURE: 48562500 -145.913 224.902 -82.5412 385.946 -230.606 217.442 -12.4488 -66.4568 -77.5837 PRESSAVG: 48562500 2.53245 30.5457 4.03325 30.5457 1.59443 -12.6876 4.03325 -12.6876 -12.9279 GPRESSAVG: 48562500 4.31244 28.6679 6.30278 32.8049 2.38568 -12.4335 5.51991 -12.98 -13.4783 TIMING: 48562500 CPU: 95728.2, 0.00975888/step Wall: 95728.2, 0.00975888/step, 3.89678 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48562500 1918.0015 10509.7546 6918.0728 106.8746 -81388.2295 523.9955 0.0000 0.0000 24402.7229 -37008.8075 310.1130 -61411.5304 -36831.1762 310.2834 -165.4064 -151.3675 349851.5398 -2.9337 -2.2601 LDB: ============= START OF LOAD BALANCING ============== 95730.4 LDB: ============== END OF LOAD BALANCING =============== 95730.4 LDB: =============== DONE WITH MIGRATION ================ 95730.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95730.8 LDB: Largest compute 2523 load 0.043631 is 13.2% of average load 0.331694 LDB: Average compute 0.012501 is 3.8% of average load 0.331694 LDB: TIME 95730.8 LOAD: AVG 0.331694 MAX 0.358347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95730.8 LOAD: AVG 0.331694 MAX 0.358347 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95730.8 LOAD: AVG 0.331694 MAX 0.35096 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95730.8 LDB: =============== DONE WITH MIGRATION ================ 95730.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48563000 -43.1448 -107.434 213.67 -107.434 449.13 -228.596 213.67 -228.596 -90.4093 GPRESSURE: 48563000 -113.962 86.201 81.6681 -104.028 604.763 -327.923 237.106 -203.499 -93.0333 PRESSAVG: 48563000 -39.1647 41.8755 25.0023 41.8755 69.3812 -29.7156 25.0023 -29.7156 11.6098 GPRESSAVG: 48563000 -39.0331 42.5908 24.2382 40.4919 68.6736 -30.6413 26.5946 -26.489 12.5378 TIMING: 48563000 CPU: 95733.1, 0.00980529/step Wall: 95733.1, 0.00980529/step, 3.91394 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48563000 1941.1288 10509.9579 6919.7133 94.7525 -81493.7393 631.5362 0.0000 0.0000 24190.5990 -37206.0514 307.4173 -61396.6505 -37039.0888 310.5447 105.1921 132.5891 350334.2507 13.9421 14.0595 PRESSURE: 48563500 -534.416 97.4399 266.295 97.4399 -147.027 -138.2 266.295 -138.2 259.468 GPRESSURE: 48563500 -298.271 52.287 136.146 107.345 -212.094 -129.141 249.932 -6.40119 251.527 PRESSAVG: 48563500 -88.6193 -7.16676 4.21027 -7.16676 62.8917 -15.5318 4.21027 -15.5318 3.94575 GPRESSAVG: 48563500 -87.3839 -6.88286 4.61153 -6.48269 62.402 -14.4453 3.85134 -15.6443 3.26535 TIMING: 48563500 CPU: 95738, 0.00969419/step Wall: 95738, 0.00969419/step, 3.86825 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48563500 1881.1796 10441.1926 6947.2849 79.8431 -81358.7016 486.1362 0.0000 0.0000 24393.9817 -37129.0836 310.0019 -61523.0653 -36950.9368 310.2481 -140.6584 -86.2791 350479.6329 -7.2606 -7.2389 PRESSURE: 48564000 -60.572 188.247 -107.485 188.247 -45.6606 -274.568 -107.485 -274.568 247.833 GPRESSURE: 48564000 120.089 127.932 -114.916 101.193 -58.4105 -555.351 -53.8659 -89.4032 173.149 PRESSAVG: 48564000 -32.4244 -6.40325 -21.9208 -6.40325 54.9464 -48.1772 -21.9208 -48.1772 -14.9754 GPRESSAVG: 48564000 -34.3157 -7.53133 -23.71 -5.35545 55.2295 -49.5923 -20.7168 -48.2105 -12.644 TIMING: 48564000 CPU: 95742.8, 0.00968893/step Wall: 95742.8, 0.00968893/step, 3.86481 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48564000 1919.3188 10463.3507 6932.7971 82.1402 -81722.4567 825.7101 0.0000 0.0000 24436.6413 -37062.4984 310.5440 -61499.1397 -36877.8505 310.0985 47.2003 78.2758 349752.0032 2.5155 2.7566 LDB: ============= START OF LOAD BALANCING ============== 95745.9 LDB: ============== END OF LOAD BALANCING =============== 95745.9 LDB: =============== DONE WITH MIGRATION ================ 95746 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95746.3 LDB: Largest compute 139 load 0.041994 is 12.7% of average load 0.329983 LDB: Average compute 0.012433 is 3.8% of average load 0.329983 LDB: TIME 95746.3 LOAD: AVG 0.329983 MAX 0.353174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95746.3 LOAD: AVG 0.329983 MAX 0.353174 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95746.3 LOAD: AVG 0.329983 MAX 0.349464 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95746.3 LDB: =============== DONE WITH MIGRATION ================ 95746.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48564500 32.0045 -167.171 103.422 -167.171 -386.279 -322.494 103.422 -322.494 -327.871 GPRESSURE: 48564500 69.7313 -85.3908 25.16 -83.7455 -353.713 -241.622 71.2988 -404.351 -339.238 PRESSAVG: 48564500 -26.4475 -42.1757 -10.4263 -42.1757 79.0864 -34.9281 -10.4263 -34.9281 5.9766 GPRESSAVG: 48564500 -28.8878 -41.0284 -9.64463 -43.1747 79.1576 -36.039 -10.1775 -33.5979 7.25151 TIMING: 48564500 CPU: 95747.7, 0.0097049/step Wall: 95747.7, 0.0097049/step, 3.86983 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48564500 1926.2843 10435.2732 6907.2364 86.1261 -81316.2475 405.1004 0.0000 0.0000 24594.5042 -36961.7229 312.5502 -61556.2271 -36787.5786 310.0637 -227.3821 -207.7399 351074.6432 19.5385 19.1738 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 -276.106 67.1246 209.616 67.1246 -106.808 224.001 209.616 224.001 -223.302 GPRESSURE: 48565000 -175.965 63.7449 85.2571 221.737 -126.06 148.032 206.586 268.109 -260.178 PRESSAVG: 48565000 40.2447 49.04 59.7034 49.04 -46.8657 -54.9353 59.7034 -54.9353 25.6953 GPRESSAVG: 48565000 40.6794 48.1329 59.5881 48.888 -48.1221 -55.5933 56.0765 -57.0195 25.5539 TIMING: 48565000 CPU: 95752.5, 0.00971118/step Wall: 95752.5, 0.00971118/step, 3.87099 hours remaining, 3952.265625 MB of memory 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 1917.1698 10494.4383 6923.8561 93.4801 -81482.3433 559.4929 0.0000 0.0000 24505.3106 -36988.5955 311.4167 -61493.9061 -36813.8276 310.6126 -202.0721 -187.4010 348467.9151 6.3581 6.0371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48565000 PRESSURE: 48565500 -561.011 -132.849 -153.565 -132.849 140.72 53.2635 -153.565 53.2635 -304.765 GPRESSURE: 48565500 -437.134 -240.525 -136.047 -98.0815 331.055 -85.1872 -192.085 -79.9589 -485.424 PRESSAVG: 48565500 -21.6874 1.31706 25.6528 1.31706 12.2247 -113.103 25.6528 -113.103 -22.64 GPRESSAVG: 48565500 -23.1195 1.646 26.5408 0.697959 13.6543 -112.309 24.9479 -113.853 -20.9474 TIMING: 48565500 CPU: 95757.4, 0.00971603/step Wall: 95757.4, 0.00971603/step, 3.87157 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48565500 1864.1115 10378.6283 6899.6839 102.0558 -81330.9303 556.8111 0.0000 0.0000 24440.5696 -37089.0701 310.5939 -61529.6397 -36909.4502 310.3805 -241.6854 -197.1676 350305.1260 -10.7009 -10.1376 LDB: ============= START OF LOAD BALANCING ============== 95761.5 LDB: ============== END OF LOAD BALANCING =============== 95761.5 LDB: =============== DONE WITH MIGRATION ================ 95761.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95761.9 LDB: Largest compute 2528 load 0.043575 is 13.2% of average load 0.330857 LDB: Average compute 0.012448 is 3.8% of average load 0.330857 LDB: TIME 95761.9 LOAD: AVG 0.330857 MAX 0.352974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95761.9 LOAD: AVG 0.330857 MAX 0.352974 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95761.9 LOAD: AVG 0.330857 MAX 0.350331 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95761.9 LDB: =============== DONE WITH MIGRATION ================ 95761.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48566000 76.0178 -39.565 -18.4556 -39.565 1.46107 138.623 -18.4556 138.623 -495.392 GPRESSURE: 48566000 37.7515 -18.0018 -203.764 -235.148 -63.8929 281.702 -11.0467 148.993 -366.266 PRESSAVG: 48566000 -14.7654 -1.57442 3.41673 -1.57442 29.2443 -12.2648 3.41673 -12.2648 -13.8948 GPRESSAVG: 48566000 -13.1039 -0.729013 2.98907 -1.27812 30.9383 -12.0144 3.25368 -11.9268 -13.6275 TIMING: 48566000 CPU: 95762.2, 0.00972892/step Wall: 95762.2, 0.00972892/step, 3.87535 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48566000 1911.4565 10509.4830 6935.7731 86.5299 -81547.5379 609.8269 0.0000 0.0000 24375.7713 -37118.6972 309.7705 -61494.4685 -36947.1642 309.4762 -139.3043 -130.8026 349804.8995 0.1947 1.4023 PRESSURE: 48566500 426.014 -91.4266 40.4734 -91.4266 308.163 154.902 40.4734 154.902 138.01 GPRESSURE: 48566500 424.964 -50.6866 142.655 -143.282 419.59 237.191 30.1007 -1.61391 114.196 PRESSAVG: 48566500 2.99362 24.9375 -20.2098 24.9375 -20.5566 6.2466 -20.2098 6.2466 7.77314 GPRESSAVG: 48566500 3.83966 23.9895 -20.9659 25.9074 -20.0475 5.5786 -21.968 6.89731 8.20799 TIMING: 48566500 CPU: 95767.1, 0.00973615/step Wall: 95767.1, 0.00973615/step, 3.87688 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48566500 1880.4993 10315.5329 6962.2083 89.9089 -81414.8057 585.9996 0.0000 0.0000 24516.4062 -37064.2506 311.5577 -61580.6568 -36880.9469 309.9174 290.7289 319.5834 349568.6086 -3.2633 -2.6666 PRESSURE: 48567000 -235.975 -154.596 -192.871 -154.596 -168.512 -506.79 -192.871 -506.79 -306.878 GPRESSURE: 48567000 -214.548 -77.2581 -223.962 -157.617 -208.413 -487.491 0.626628 -490.037 -181.546 PRESSAVG: 48567000 12.8523 -30.6353 -6.03764 -30.6353 31.0622 -46.4261 -6.03764 -46.4261 -9.29099 GPRESSAVG: 48567000 12.028 -30.5855 -6.9574 -33.4071 27.9486 -46.2474 -4.76623 -47.9858 -8.02351 TIMING: 48567000 CPU: 95772, 0.00972886/step Wall: 95772, 0.00972886/step, 3.87263 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48567000 1912.9446 10466.9370 6864.9700 94.2092 -81316.5722 639.4116 0.0000 0.0000 24441.0945 -36897.0052 310.6006 -61338.0997 -36723.2962 310.1117 -237.1217 -201.5024 351016.4021 11.5412 10.6510 LDB: ============= START OF LOAD BALANCING ============== 95777.1 LDB: ============== END OF LOAD BALANCING =============== 95777.1 LDB: =============== DONE WITH MIGRATION ================ 95777.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95777.4 LDB: Largest compute 107 load 0.043252 is 13.1% of average load 0.329227 LDB: Average compute 0.012404 is 3.8% of average load 0.329227 LDB: TIME 95777.5 LOAD: AVG 0.329227 MAX 0.353906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95777.5 LOAD: AVG 0.329227 MAX 0.353906 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95777.5 LOAD: AVG 0.329227 MAX 0.348366 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95777.5 LDB: =============== DONE WITH MIGRATION ================ 95777.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48567500 73.7139 -339.314 343.808 -339.314 -458.366 -199.431 343.808 -199.431 -153.831 GPRESSURE: 48567500 -110.33 -250.03 271.634 -609.528 -289.789 -180.007 240.819 -113.282 -31.0401 PRESSAVG: 48567500 -29.1836 18.4009 -16.6635 18.4009 1.85927 -17.645 -16.6635 -17.645 -13.6002 GPRESSAVG: 48567500 -30.6039 19.8575 -15.6305 17.6364 2.66093 -18.3503 -16.9174 -18.4681 -13.8213 TIMING: 48567500 CPU: 95776.8, 0.00969907/step Wall: 95776.8, 0.00969907/step, 3.85942 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48567500 1936.0433 10477.5493 6854.3838 96.6654 -81558.4256 857.2216 0.0000 0.0000 24188.0646 -37148.4977 307.3851 -61336.5624 -36974.1493 310.4875 -179.4942 -143.7198 351661.3583 -13.6415 -13.9214 PRESSURE: 48568000 -542.163 153.767 -213.997 153.767 -324.965 498.429 -213.997 498.429 -89.3553 GPRESSURE: 48568000 -477.39 300.522 -138.251 0.712237 -339.819 379.854 -155.812 580.14 -81.3076 PRESSAVG: 48568000 12.561 -41.5926 -8.37797 -41.5926 40.7027 51.9008 -8.37797 51.9008 5.72888 GPRESSAVG: 48568000 13.2254 -41.8318 -7.097 -40.4188 41.868 51.222 -7.83668 51.7091 5.86587 TIMING: 48568000 CPU: 95781.6, 0.00966329/step Wall: 95781.6, 0.00966329/step, 3.84384 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48568000 1931.5010 10268.0154 6914.9219 82.3834 -81534.0175 660.6046 0.0000 0.0000 24420.0662 -37256.5251 310.3334 -61676.5912 -37074.7590 308.5994 -318.8277 -299.5054 350902.9159 19.6642 20.3198 PRESSURE: 48568500 -26.4175 -40.965 -6.51746 -40.965 268.868 -26.5797 -6.51746 -26.5797 -538.624 GPRESSURE: 48568500 8.59446 -127.257 -29.5811 -50.7771 213.101 -157.712 -1.71748 7.85947 -541.228 PRESSAVG: 48568500 10.4841 8.39066 2.68381 8.39066 46.5764 39.2372 2.68381 39.2372 5.32442 GPRESSAVG: 48568500 11.03 6.26619 2.29881 8.13979 46.5082 39.9806 1.00557 38.0737 4.36615 TIMING: 48568500 CPU: 95786.5, 0.00966826/step Wall: 95786.5, 0.00966825/step, 3.84447 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48568500 1890.6797 10499.5562 6919.3158 82.4286 -81690.8729 590.5694 0.0000 0.0000 24430.7356 -37277.5876 310.4690 -61708.3232 -37093.4382 308.9965 -98.7246 -106.5107 349867.4614 20.7950 20.6348 LDB: ============= START OF LOAD BALANCING ============== 95792.6 LDB: ============== END OF LOAD BALANCING =============== 95792.6 LDB: =============== DONE WITH MIGRATION ================ 95792.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95792.9 LDB: Largest compute 2523 load 0.040808 is 12.4% of average load 0.329075 LDB: Average compute 0.012395 is 3.8% of average load 0.329075 LDB: TIME 95792.9 LOAD: AVG 0.329075 MAX 0.35133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95792.9 LOAD: AVG 0.329075 MAX 0.35133 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95792.9 LOAD: AVG 0.329075 MAX 0.348486 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95793 LDB: =============== DONE WITH MIGRATION ================ 95793 Info: useSync: 1 useProxySync: 0 PRESSURE: 48569000 53.9844 -17.3391 -32.0191 -17.3391 112.293 -169.5 -32.0191 -169.5 -227.87 GPRESSURE: 48569000 -99.9828 -202.83 104.459 -2.85895 128.651 -213.901 35.9904 1.63722 -78.0455 PRESSAVG: 48569000 -44.6985 -28.8823 -23.8073 -28.8823 -30.6048 52.0893 -23.8073 52.0893 13.6193 GPRESSAVG: 48569000 -45.2454 -28.1879 -25.1707 -28.9405 -30.2563 53.1028 -23.5522 54.4101 13.1012 TIMING: 48569000 CPU: 95791.3, 0.00974257/step Wall: 95791.3, 0.00974257/step, 3.87267 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48569000 1892.6339 10522.5102 6905.6572 89.3033 -81620.2559 822.3790 0.0000 0.0000 24609.5857 -36778.1866 312.7418 -61387.7723 -36600.1324 309.9406 -20.5308 -16.4593 351344.6919 -20.5613 -20.8002 PRESSURE: 48569500 236.058 16.0216 277.431 16.0216 354.793 51.4553 277.431 51.4553 172.146 GPRESSURE: 48569500 328.348 -28.1505 248.847 151.75 302.968 127.051 143.485 -118.3 185.425 PRESSAVG: 48569500 -10.8856 2.90768 -31.2212 2.90768 26.5565 -13.0924 -31.2212 -13.0924 -13.0671 GPRESSAVG: 48569500 -9.66186 3.47782 -31.1891 0.65568 28.2695 -12.9006 -28.4784 -14.2088 -13.7634 TIMING: 48569500 CPU: 95796.2, 0.00965852/step Wall: 95796.2, 0.00965852/step, 3.83792 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48569500 1937.8507 10340.2769 6912.0646 94.3755 -81015.0306 676.2558 0.0000 0.0000 24509.2238 -36544.9833 311.4664 -61054.2070 -36364.5617 312.0709 254.3321 272.2469 352714.2477 0.8679 1.6148 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 -1.14402 42.6986 77.744 42.6986 -92.9716 -65.1344 77.744 -65.1344 62.0888 GPRESSURE: 48570000 -20.616 25.7179 94.8551 18.1648 -83.6314 -52.7899 39.7381 115.745 147.857 PRESSAVG: 48570000 -11.3972 16.1915 3.31009 16.1915 17.6844 26.6869 3.31009 26.6869 25.6872 GPRESSAVG: 48570000 -10.5463 14.649 3.37365 18.2289 16.7199 26.1822 1.75247 25.4516 26.0159 TIMING: 48570000 CPU: 95801, 0.00970652/step Wall: 95801, 0.00970652/step, 3.85565 hours remaining, 3952.265625 MB of memory 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 1918.3893 10449.2624 6922.6929 90.9709 -81419.2891 741.1066 0.0000 0.0000 24630.2470 -36666.6201 313.0044 -61296.8671 -36501.4228 311.6268 -10.6756 14.5364 351473.9814 10.6581 10.7298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48570000 PRESSURE: 48570500 142.34 125.156 141.684 125.156 -72.4373 -183.594 141.684 -183.594 229.405 GPRESSURE: 48570500 149.666 78.5368 107.138 164.329 -97.7106 -213.758 53.4032 -140.728 243.034 PRESSAVG: 48570500 -1.48358 -11.3085 -13.6436 -11.3085 -5.77829 -6.23878 -13.6436 -6.23878 9.08746 GPRESSAVG: 48570500 -2.48513 -11.1682 -14.3767 -12.2788 -5.48307 -5.66132 -12.7756 -4.82344 6.61799 TIMING: 48570500 CPU: 95805.9, 0.00966013/step Wall: 95805.9, 0.00966013/step, 3.83588 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48570500 1932.5541 10522.1207 6898.0951 88.7957 -81294.9434 662.6135 0.0000 0.0000 24343.6653 -36847.0989 309.3625 -61190.7642 -36662.5778 310.8463 99.7692 98.3298 351192.0495 0.6085 -0.4501 LDB: ============= START OF LOAD BALANCING ============== 95808 LDB: ============== END OF LOAD BALANCING =============== 95808 LDB: =============== DONE WITH MIGRATION ================ 95808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95808.4 LDB: Largest compute 91 load 0.044770 is 13.5% of average load 0.330514 LDB: Average compute 0.012413 is 3.8% of average load 0.330514 LDB: TIME 95808.4 LOAD: AVG 0.330514 MAX 0.358413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95808.4 LOAD: AVG 0.330514 MAX 0.358413 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95808.4 LOAD: AVG 0.330514 MAX 0.35008 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95808.5 LDB: =============== DONE WITH MIGRATION ================ 95808.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48571000 -217.947 -102.189 355.618 -102.189 -466.129 14.1538 355.618 14.1538 619.997 GPRESSURE: 48571000 -32.0041 -169.524 243.3 39.7288 -435.916 165.297 361.313 89.0765 510.096 PRESSAVG: 48571000 32.0961 43.4251 71.6682 43.4251 31.8848 -1.50338 71.6682 -1.50338 -17.2796 GPRESSAVG: 48571000 31.575 40.1703 71.4454 46.2285 33.6374 -0.285506 70.5924 -3.17481 -18.1985 TIMING: 48571000 CPU: 95810.7, 0.00974432/step Wall: 95810.7, 0.00974432/step, 3.86795 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48571000 1935.7580 10305.4583 6923.4599 84.8035 -81194.7668 511.2789 0.0000 0.0000 24308.2429 -37125.7652 308.9123 -61434.0081 -36940.9223 309.4563 -21.3597 14.0584 351574.8873 15.5671 15.6713 PRESSURE: 48571500 -227.268 -360.825 -53.0341 -360.825 -180.371 -23.2629 -53.0341 -23.2629 -195.379 GPRESSURE: 48571500 -70.6183 -429.934 -111.289 -207.135 -303.852 -32.3297 199.389 42.5874 -141.965 PRESSAVG: 48571500 69.444 -27.1949 41.1732 -27.1949 21.534 19.2363 41.1732 19.2363 12.9826 GPRESSAVG: 48571500 69.5202 -26.5218 42.1641 -28.8574 18.4248 18.7909 39.1369 18.0907 13.0465 TIMING: 48571500 CPU: 95815.6, 0.00973188/step Wall: 95815.6, 0.00973188/step, 3.86166 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48571500 1929.1764 10498.0554 6929.1874 96.7989 -81526.7116 628.5277 0.0000 0.0000 24402.6638 -37042.3021 310.1122 -61444.9658 -36862.3350 309.2759 -201.0058 -172.1452 351223.2868 34.6535 33.6638 PRESSURE: 48572000 -301.133 -111.349 -77.3002 -111.349 -0.866877 -450.82 -77.3002 -450.82 -560.727 GPRESSURE: 48572000 -424.809 -80.8947 -45.7454 139.649 216.193 -515.576 163.67 -300.226 -623.164 PRESSAVG: 48572000 -41.6577 23.3619 2.88637 23.3619 -2.82851 -12.4357 2.88637 -12.4357 23.4979 GPRESSAVG: 48572000 -41.1273 21.5458 2.78086 22.0499 -2.2115 -13.6486 1.98377 -13.0708 22.829 TIMING: 48572000 CPU: 95820.5, 0.0097408/step Wall: 95820.5, 0.0097408/step, 3.86385 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48572000 1885.6149 10465.9714 6902.6776 94.3080 -81537.5785 635.9020 0.0000 0.0000 24478.9445 -37074.1602 311.0816 -61553.1047 -36892.7337 310.5785 -287.5756 -277.2599 348123.5837 -6.9961 -6.8366 LDB: ============= START OF LOAD BALANCING ============== 95823.6 LDB: ============== END OF LOAD BALANCING =============== 95823.6 LDB: =============== DONE WITH MIGRATION ================ 95823.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95824 LDB: Largest compute 2523 load 0.046084 is 13.9% of average load 0.330549 LDB: Average compute 0.012479 is 3.8% of average load 0.330549 LDB: TIME 95824 LOAD: AVG 0.330549 MAX 0.357367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95824 LOAD: AVG 0.330549 MAX 0.357367 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95824 LOAD: AVG 0.330549 MAX 0.350154 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95824 LDB: =============== DONE WITH MIGRATION ================ 95824 Info: useSync: 1 useProxySync: 0 PRESSURE: 48572500 -24.6247 294.196 247.562 294.196 214.988 46.4561 247.562 46.4561 -38.3037 GPRESSURE: 48572500 -9.56294 138.347 183.846 325.954 230.851 -70.5182 180.655 22.3748 -34.4462 PRESSAVG: 48572500 -43.615 8.81227 20.7927 8.81227 41.7078 16.7736 20.7927 16.7736 18.6938 GPRESSAVG: 48572500 -44.1007 5.63064 21.6401 9.38217 41.9423 18.4213 20.1482 18.6437 20.0726 TIMING: 48572500 CPU: 95825.4, 0.00978305/step Wall: 95825.4, 0.00978305/step, 3.87925 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48572500 1904.3717 10356.4066 6974.3749 81.5442 -81577.0581 630.9469 0.0000 0.0000 24425.5063 -37203.9075 310.4025 -61629.4138 -37027.0773 309.2080 50.6865 62.2805 349742.0809 5.5955 5.9714 PRESSURE: 48573000 -381.802 -508.665 -101.59 -508.665 -388.135 3.09319 -101.59 3.09319 -306.197 GPRESSURE: 48573000 -187.183 -484.403 -9.84705 -358.91 -539.038 51.1016 59.8929 106.322 -217.635 PRESSAVG: 48573000 22.5724 -28.0136 -20.3236 -28.0136 12.6269 -46.1832 -20.3236 -46.1832 1.95879 GPRESSAVG: 48573000 23.8492 -27.0989 -18.9666 -28.1889 12.2664 -47.2096 -20.1063 -49.6135 1.17396 TIMING: 48573000 CPU: 95830.2, 0.00963414/step Wall: 95830.2, 0.00963414/step, 3.81887 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48573000 1919.8810 10470.9407 6932.2337 90.7884 -81454.2278 546.9850 0.0000 0.0000 24323.3115 -37170.0874 309.1038 -61493.3989 -36993.0824 309.9390 -358.7111 -314.6186 351256.7631 12.3860 12.4298 PRESSURE: 48573500 -335.647 64.23 -224.312 64.23 487.746 -10.3867 -224.312 -10.3867 -437.738 GPRESSURE: 48573500 -337.168 209.304 -216.229 30.6294 437.859 27.0291 -299.685 -132.612 -319.017 PRESSAVG: 48573500 19.4443 74.0524 28.2973 74.0524 -16.6968 15.2675 28.2973 15.2675 -19.7125 GPRESSAVG: 48573500 19.8291 72.0181 26.6912 72.6006 -16.5746 16.8109 27.8646 17.0024 -19.5674 TIMING: 48573500 CPU: 95835, 0.00970262/step Wall: 95835, 0.00970262/step, 3.84466 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48573500 1882.2252 10371.7789 6930.4369 79.9046 -81358.6528 619.9941 0.0000 0.0000 24449.9230 -37024.3901 310.7128 -61474.3131 -36849.8328 310.4473 -95.2130 -72.7753 351776.4710 -5.6550 -5.4376 LDB: ============= START OF LOAD BALANCING ============== 95839.2 LDB: ============== END OF LOAD BALANCING =============== 95839.2 LDB: =============== DONE WITH MIGRATION ================ 95839.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95839.5 LDB: Largest compute 2523 load 0.045393 is 13.8% of average load 0.329064 LDB: Average compute 0.012422 is 3.8% of average load 0.329064 LDB: TIME 95839.5 LOAD: AVG 0.329064 MAX 0.345154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95839.5 LOAD: AVG 0.329064 MAX 0.345154 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95839.5 LOAD: AVG 0.329064 MAX 0.345154 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95839.6 LDB: =============== DONE WITH MIGRATION ================ 95839.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48574000 4.75359 -71.7408 -237.854 -71.7408 -200.42 -322.378 -237.854 -322.378 496.52 GPRESSURE: 48574000 -192.525 43.5805 -229.025 8.08967 -13.3946 -135.882 -438.358 -389.985 485.469 PRESSAVG: 48574000 -16.08 56.3077 8.42765 56.3077 29.7124 21.5222 8.42765 21.5222 -9.09532 GPRESSAVG: 48574000 -16.2263 54.9242 8.67342 55.4505 30.9341 22.4175 8.31556 20.2277 -10.0144 TIMING: 48574000 CPU: 95839.9, 0.00974239/step Wall: 95839.9, 0.00974239/step, 3.85907 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48574000 1852.1725 10437.2688 6966.6883 87.2997 -81424.7296 530.7127 0.0000 0.0000 24372.0854 -37178.5021 309.7236 -61550.5875 -37001.9863 310.0123 100.2846 93.1830 350145.3313 1.5124 1.5645 PRESSURE: 48574500 -32.5153 186.982 -307.543 186.982 291.099 285.24 -307.543 285.24 318.199 GPRESSURE: 48574500 85.9255 113.761 -396.28 172.493 248.478 165.775 -372.784 243.217 256.976 PRESSAVG: 48574500 45.0873 57.2018 6.91919 57.2018 -64.026 47.3711 6.91919 47.3711 32.0671 GPRESSAVG: 48574500 45.9378 57.9273 4.2761 55.0455 -65.9374 49.8247 6.51776 48.6727 33.4414 TIMING: 48574500 CPU: 95844.7, 0.00964712/step Wall: 95844.7, 0.00964712/step, 3.81999 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48574500 1856.6649 10572.7553 6953.5125 84.6778 -81560.2722 706.6158 0.0000 0.0000 24312.0379 -37074.0080 308.9605 -61386.0459 -36896.8924 309.5765 192.2612 197.1264 349072.1655 4.3761 4.4806 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 157.567 -207.566 -151.7 -207.566 -451.503 152.316 -151.7 152.316 508.514 GPRESSURE: 48575000 173.49 -289.003 -82.7943 -154.874 -348.823 134.866 -60.0634 63.8105 430.262 PRESSAVG: 48575000 -18.6329 25.1631 -60.2337 25.1631 -45.5127 61.7405 -60.2337 61.7405 19.7045 GPRESSAVG: 48575000 -15.8672 24.8845 -59.024 27.9726 -44.6387 60.7399 -57.0972 60.2467 18.0565 TIMING: 48575000 CPU: 95849.6, 0.00972522/step Wall: 95849.6, 0.00972523/step, 3.84957 hours remaining, 3952.265625 MB of memory 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 1869.1236 10544.7212 6987.7629 91.3242 -81437.5259 513.1155 0.0000 0.0000 24395.8557 -37035.6228 310.0257 -61431.4785 -36847.2866 310.9589 71.5258 84.9766 348833.8891 -14.8137 -14.1498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48575000 LDB: ============= START OF LOAD BALANCING ============== 95854.7 LDB: ============== END OF LOAD BALANCING =============== 95854.7 LDB: =============== DONE WITH MIGRATION ================ 95854.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95855.1 LDB: Largest compute 107 load 0.045822 is 13.8% of average load 0.332297 LDB: Average compute 0.012532 is 3.8% of average load 0.332297 LDB: TIME 95855.1 LOAD: AVG 0.332297 MAX 0.355915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95855.1 LOAD: AVG 0.332297 MAX 0.355915 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95855.1 LOAD: AVG 0.332297 MAX 0.34978 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95855.1 LDB: =============== DONE WITH MIGRATION ================ 95855.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48575500 452.641 -57.6713 110.173 -57.6713 49.6794 79.3762 110.173 79.3762 4.08597 GPRESSURE: 48575500 451.354 -152.727 203.855 166.366 27.0908 -77.7293 245.896 -62.6259 21.5534 PRESSAVG: 48575500 56.279 -9.69731 -7.69475 -9.69731 -26.5099 -32.3156 -7.69475 -32.3156 -7.15818 GPRESSAVG: 48575500 54.2438 -9.42721 -6.0517 -10.2657 -26.3068 -32.368 -8.06941 -31.9432 -5.96845 TIMING: 48575500 CPU: 95854.5, 0.00978569/step Wall: 95854.5, 0.00978569/step, 3.87214 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48575500 1952.9482 10342.4746 6895.0299 94.5862 -81571.1888 786.9811 0.0000 0.0000 24434.4362 -37064.7327 310.5160 -61499.1689 -36883.6945 310.9131 168.8022 166.6659 350413.7231 7.5370 7.3228 PRESSURE: 48576000 209.531 75.475 211.316 75.475 -283.053 -169.251 211.316 -169.251 38.382 GPRESSURE: 48576000 243.716 23.2928 314.277 125.806 -212.44 -114.521 30.4432 -188.29 16.3584 PRESSAVG: 48576000 -30.1065 52.1417 28.0803 52.1417 48.9535 -18.2928 28.0803 -18.2928 -12.3767 GPRESSAVG: 48576000 -28.4481 51.8767 27.2501 52.8295 49.2811 -18.3222 25.9845 -16.3332 -12.6004 TIMING: 48576000 CPU: 95859.3, 0.00967881/step Wall: 95859.3, 0.00967882/step, 3.82851 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48576000 1869.9366 10453.7131 6931.9179 94.6298 -81707.5173 666.0474 0.0000 0.0000 24556.1631 -37135.1094 312.0629 -61691.2725 -36951.1032 310.6562 -11.7134 15.8780 349515.8003 2.1568 2.7442 PRESSURE: 48576500 246.29 -284.879 145.123 -284.879 187.36 -50.0716 145.123 -50.0716 5.22678 GPRESSURE: 48576500 235.679 -211.823 239.278 -222.299 181.591 -81.7813 179.808 2.79123 9.13105 PRESSAVG: 48576500 -20.3956 51.2205 40.8945 51.2205 48.0402 31.2566 40.8945 31.2566 19.0274 GPRESSAVG: 48576500 -21.5755 51.2653 41.4114 49.8383 47.9375 31.5949 40.8272 31.5297 18.4143 TIMING: 48576500 CPU: 95864.2, 0.00973143/step Wall: 95864.2, 0.00973143/step, 3.84797 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48576500 1920.1285 10423.1312 6987.1998 88.5340 -81926.5758 882.7828 0.0000 0.0000 24473.6031 -37151.1962 311.0137 -61624.7993 -36969.7709 309.9063 146.2924 142.1335 350351.2081 15.5573 14.9254 LDB: ============= START OF LOAD BALANCING ============== 95870.3 LDB: ============== END OF LOAD BALANCING =============== 95870.3 LDB: =============== DONE WITH MIGRATION ================ 95870.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95870.6 LDB: Largest compute 2523 load 0.042011 is 12.7% of average load 0.330325 LDB: Average compute 0.012421 is 3.8% of average load 0.330325 LDB: TIME 95870.6 LOAD: AVG 0.330325 MAX 0.360613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95870.7 LOAD: AVG 0.330325 MAX 0.360613 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95870.7 LOAD: AVG 0.330325 MAX 0.348333 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95870.7 LDB: =============== DONE WITH MIGRATION ================ 95870.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48577000 -40.4113 238.388 186.601 238.388 -517.731 -378.864 186.601 -378.864 -868.346 GPRESSURE: 48577000 -70.0367 271.47 190.247 227.818 -442.287 -380.571 206.173 -198.248 -824.393 PRESSAVG: 48577000 -17.4458 38.7284 -7.61046 38.7284 20.316 -78.0961 -7.61046 -78.0961 6.23507 GPRESSAVG: 48577000 -16.5161 37.88 -8.76899 39.5695 18.6517 -79.9677 -8.14332 -77.539 4.61734 TIMING: 48577000 CPU: 95869.1, 0.00973481/step Wall: 95869.1, 0.00973481/step, 3.84795 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48577000 1918.7932 10384.4379 6923.9144 88.2226 -81335.0446 513.6822 0.0000 0.0000 24384.4707 -37121.5237 309.8810 -61505.9945 -36952.7557 309.8170 -475.4961 -445.5720 351216.6055 3.0351 2.2510 PRESSURE: 48577500 -532.649 265.69 187.057 265.69 254.515 -1.84937 187.057 -1.84937 -607.037 GPRESSURE: 48577500 -467.916 119.641 13.7102 365.608 278.704 12.3551 172.856 27.8043 -599.113 PRESSAVG: 48577500 -8.50418 34.0553 31.6741 34.0553 38.8303 -32.0854 31.6741 -32.0854 6.92054 GPRESSAVG: 48577500 -8.5425 34.7106 34.0677 31.5907 39.5833 -33.6588 34.3522 -32.811 6.6198 TIMING: 48577500 CPU: 95873.9, 0.00967634/step Wall: 95873.9, 0.00967634/step, 3.8235 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48577500 1898.1825 10289.2472 6906.8801 82.3689 -81590.9342 754.5600 0.0000 0.0000 24292.5548 -37367.1407 308.7129 -61659.6956 -37184.6188 309.5119 -295.0568 -262.7753 350028.7675 12.4156 12.5535 PRESSURE: 48578000 276.322 108.799 131.465 108.799 353.354 338.154 131.465 338.154 606.327 GPRESSURE: 48578000 214.015 50.7173 87.7759 207.771 507.126 179.132 387.386 127.852 579.22 PRESSAVG: 48578000 -36.369 6.34549 23.5815 6.34549 14.2498 -1.56062 23.5815 -1.56062 -7.08788 GPRESSAVG: 48578000 -36.9194 8.7303 23.3104 7.25667 16.1099 -1.62166 24.7067 -2.09659 -7.76127 TIMING: 48578000 CPU: 95878.8, 0.00972656/step Wall: 95878.8, 0.00972656/step, 3.84199 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48578000 1813.8489 10293.3330 6955.4968 86.1422 -81424.6652 702.1275 0.0000 0.0000 24397.6247 -37176.0922 310.0482 -61573.7169 -36985.5419 308.6843 412.0009 433.4536 348910.2074 -9.7357 -9.5236 PRESSURE: 48578500 351.494 418.286 -131.546 418.286 -183.148 -202.12 -131.546 -202.12 -178.291 GPRESSURE: 48578500 343.48 378.526 -162.761 292.256 -300.584 -198.421 -303.645 -163.239 56.1235 PRESSAVG: 48578500 12.247 15.1719 12.2175 15.1719 24.4419 -30.5184 12.2175 -30.5184 5.04439 GPRESSAVG: 48578500 12.539 12.7641 12.0265 13.8196 23.521 -29.4492 11.1411 -28.8905 5.07579 TIMING: 48578500 CPU: 95883.6, 0.00971516/step Wall: 95883.6, 0.00971516/step, 3.83614 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48578500 1913.7969 10518.5654 6921.2893 79.8380 -81371.1243 605.1053 0.0000 0.0000 24479.3695 -36853.1600 311.0870 -61332.5294 -36680.9777 310.5072 -3.3147 33.0063 349867.2031 13.9111 13.7119 LDB: ============= START OF LOAD BALANCING ============== 95885.8 LDB: ============== END OF LOAD BALANCING =============== 95885.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95885.8 LDB: ============= START OF LOAD BALANCING ============== 95886.2 LDB: Largest compute 107 load 0.042472 is 12.9% of average load 0.329379 LDB: Average compute 0.012459 is 3.8% of average load 0.329379 LDB: TIME 95886.2 LOAD: AVG 0.329379 MAX 0.355653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95886.2 LOAD: AVG 0.329379 MAX 0.355653 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95886.2 LOAD: AVG 0.329379 MAX 0.348549 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95886.2 LDB: =============== DONE WITH MIGRATION ================ 95886.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48579000 285.799 -32.5461 36.8461 -32.5461 157.444 163.128 36.8461 163.128 441.821 GPRESSURE: 48579000 373.436 -26.617 -37.2223 28.9278 216.747 18.5638 42.1151 236.381 355.977 PRESSAVG: 48579000 -25.2153 40.0367 -58.4919 40.0367 41.2508 24.798 -58.4919 24.798 6.15839 GPRESSAVG: 48579000 -25.6103 40.8352 -57.4482 39.4192 40.8815 22.5286 -59.658 24.4296 8.05858 TIMING: 48579000 CPU: 95888.5, 0.00984621/step Wall: 95888.5, 0.00984621/step, 3.88652 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48579000 1870.2404 10411.1064 6957.2506 92.6991 -81520.3533 780.0420 0.0000 0.0000 24483.7507 -36925.2641 311.1427 -61409.0148 -36747.0692 310.8936 295.0212 315.3865 349872.3980 7.3980 7.7766 PRESSURE: 48579500 -191.106 133.516 104.124 133.516 -350.617 21.3129 104.124 21.3129 -149.376 GPRESSURE: 48579500 -193.352 51.739 16.0519 353.344 -261.157 157.464 -16.0065 -94.8999 -250.882 PRESSAVG: 48579500 0.0344404 39.8719 30.0774 39.8719 -25.0841 32.792 30.0774 32.792 9.64797 GPRESSAVG: 48579500 -1.27667 40.3683 30.6116 41.4103 -23.6928 32.9786 30.502 32.334 7.98284 TIMING: 48579500 CPU: 95893.4, 0.00978579/step Wall: 95893.4, 0.00978579/step, 3.86131 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48579500 1920.4688 10440.0717 6897.9025 96.1903 -81228.3090 555.6275 0.0000 0.0000 24413.0642 -36904.9840 310.2444 -61318.0482 -36724.9373 310.4745 -230.3662 -235.1304 351179.9293 -5.1339 -5.6622 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 363.864 -429.1 275.813 -429.1 -186.829 -250.898 275.813 -250.898 81.872 GPRESSURE: 48580000 277.5 -242.667 161.459 -532.932 -158.823 -191.094 332.226 -257.859 146.501 PRESSAVG: 48580000 -14.2401 20.5205 10.5143 20.5205 40.1919 -16.9398 10.5143 -16.9398 3.72589 GPRESSAVG: 48580000 -14.1524 21.1958 11.5818 18.6052 40.1964 -15.5768 10.7904 -16.8147 4.1 TIMING: 48580000 CPU: 95898.3, 0.00982389/step Wall: 95898.3, 0.00982389/step, 3.87498 hours remaining, 3952.265625 MB of memory 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 1915.5697 10487.3514 6954.6058 94.9649 -81618.1523 827.8139 0.0000 0.0000 24431.1294 -36906.7172 310.4740 -61337.8466 -36727.3533 311.3987 86.3024 88.3926 350342.2684 9.8926 10.0480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48580000 LDB: ============= START OF LOAD BALANCING ============== 95901.5 LDB: ============== END OF LOAD BALANCING =============== 95901.5 LDB: =============== DONE WITH MIGRATION ================ 95901.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95901.9 LDB: Largest compute 2601 load 0.042774 is 13.0% of average load 0.329972 LDB: Average compute 0.012455 is 3.8% of average load 0.329972 LDB: TIME 95901.9 LOAD: AVG 0.329972 MAX 0.354007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95901.9 LOAD: AVG 0.329972 MAX 0.354007 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95901.9 LOAD: AVG 0.329972 MAX 0.349286 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95901.9 LDB: =============== DONE WITH MIGRATION ================ 95901.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48580500 485.273 100.205 198.089 100.205 456.366 446.908 198.089 446.908 63.0954 GPRESSURE: 48580500 460.083 88.8121 141.583 42.099 542.732 460.937 359.98 584.664 105.884 PRESSAVG: 48580500 4.44249 50.9374 -4.83433 50.9374 15.3306 -60.914 -4.83433 -60.914 19.3491 GPRESSAVG: 48580500 5.08965 51.0996 -4.61328 52.3506 13.304 -58.3386 -5.68273 -58.2755 18.5162 TIMING: 48580500 CPU: 95903.2, 0.00980833/step Wall: 95903.2, 0.00980833/step, 3.86748 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48580500 1937.8021 10396.4563 6889.4858 78.3528 -81643.7186 861.8852 0.0000 0.0000 24387.6230 -37092.1135 309.9211 -61479.7364 -36913.8802 310.6254 334.9114 369.5661 350049.2964 13.0407 12.3033 PRESSURE: 48581000 534.843 12.4361 61.0822 12.4361 -60.0861 -236.404 61.0822 -236.404 -165.847 GPRESSURE: 48581000 526.774 58.4994 23.3502 92.3391 -109.967 -278.609 -73.8464 -241.979 -23.5668 PRESSAVG: 48581000 22.035 16.0251 35.5647 16.0251 -18.0926 -18.7848 35.5647 -18.7848 12.0037 GPRESSAVG: 48581000 20.5461 17.1926 35.7107 16.3826 -20.0237 -17.6706 36.2081 -20.8244 11.163 TIMING: 48581000 CPU: 95908.2, 0.00985728/step Wall: 95908.2, 0.00985728/step, 3.88541 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48581000 1955.4034 10413.5408 6912.4296 81.6286 -81553.0748 629.8198 0.0000 0.0000 24186.8549 -37373.3976 307.3697 -61560.2525 -37203.8036 309.3994 102.9699 131.0799 348748.6320 5.3154 3.8951 PRESSURE: 48581500 394.601 -68.3686 69.7189 -68.3686 -194.205 287.346 69.7189 287.346 -175.743 GPRESSURE: 48581500 312.372 -198.868 -11.8226 -133.918 -126.869 288.939 55.9149 261.743 -62.6613 PRESSAVG: 48581500 6.56157 -5.54419 -18.8495 -5.54419 45.925 25.6149 -18.8495 25.6149 19.3629 GPRESSAVG: 48581500 5.00264 -7.47525 -19.6503 -5.37363 47.3059 24.8608 -18.9737 25.2669 20.0137 TIMING: 48581500 CPU: 95913.1, 0.00981583/step Wall: 95913.1, 0.00981583/step, 3.86771 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48581500 1909.6212 10486.8995 6913.5192 81.1211 -81469.9914 671.9377 0.0000 0.0000 24349.2463 -37057.6464 309.4334 -61406.8927 -36881.8364 308.7911 8.2176 40.9472 351108.8160 23.9498 24.1074 LDB: ============= START OF LOAD BALANCING ============== 95917.2 LDB: ============== END OF LOAD BALANCING =============== 95917.2 LDB: =============== DONE WITH MIGRATION ================ 95917.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95917.6 LDB: Largest compute 2504 load 0.044470 is 13.5% of average load 0.330461 LDB: Average compute 0.012495 is 3.8% of average load 0.330461 LDB: TIME 95917.6 LOAD: AVG 0.330461 MAX 0.353098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95917.6 LOAD: AVG 0.330461 MAX 0.353098 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95917.6 LOAD: AVG 0.330461 MAX 0.349312 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95917.6 LDB: =============== DONE WITH MIGRATION ================ 95917.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48582000 72.6001 -184.316 -15.045 -184.316 235.495 155.464 -15.045 155.464 95.3461 GPRESSURE: 48582000 211.826 -231.243 83.7767 -78.6345 213.41 55.4746 -10.1967 69.1143 112.839 PRESSAVG: 48582000 26.6614 -27.992 -6.25317 -27.992 46.2305 12.2111 -6.25317 12.2111 -14.1144 GPRESSAVG: 48582000 26.4502 -28.5381 -7.98461 -30.5655 48.2163 9.43771 -5.46182 13.3772 -12.2848 TIMING: 48582000 CPU: 95918, 0.00979143/step Wall: 95918, 0.00979143/step, 3.85673 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48582000 1892.9153 10499.9178 6940.8949 79.9367 -81213.4001 364.8913 0.0000 0.0000 24220.2344 -37214.6096 307.7939 -61434.8439 -37037.6491 309.7609 134.4805 179.3581 348813.1094 19.5925 20.7939 PRESSURE: 48582500 378.37 -40.9732 74.2981 -40.9732 266.972 118.914 74.2981 118.914 323.053 GPRESSURE: 48582500 347.184 -186.469 120.662 9.0886 428.109 -6.56379 77.5587 141.195 234.192 PRESSAVG: 48582500 -29.0344 -18.2504 26.7774 -18.2504 -9.8309 48.5492 26.7774 48.5492 14.4012 GPRESSAVG: 48582500 -28.3986 -17.8095 26.0033 -15.8498 -10.4497 49.1051 25.879 48.047 14.8858 TIMING: 48582500 CPU: 95922.8, 0.00973739/step Wall: 95922.8, 0.00973739/step, 3.8341 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48582500 1916.3113 10428.2370 6937.5392 101.5898 -81757.0036 773.4342 0.0000 0.0000 24346.7343 -37253.1577 309.4015 -61599.8920 -37082.2449 308.6647 322.7987 336.4953 349883.5357 -8.1547 -7.9875 PRESSURE: 48583000 -325.448 61.0282 -39.3183 61.0282 -553.112 -52.5668 -39.3183 -52.5668 375.91 GPRESSURE: 48583000 -310.077 32.333 10.208 26.5521 -475.028 -65.1158 -9.25447 -20.7943 344.079 PRESSAVG: 48583000 -1.00109 -13.7995 12.0091 -13.7995 37.2965 7.81765 12.0091 7.81765 2.18689 GPRESSAVG: 48583000 -0.1056 -13.5162 13.0212 -13.3793 37.0644 9.07737 12.077 10.4688 2.7414 TIMING: 48583000 CPU: 95927.7, 0.00980679/step Wall: 95927.7, 0.00980679/step, 3.86006 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48583000 1897.8988 10393.1870 6983.6023 87.3163 -81491.9534 544.2625 0.0000 0.0000 24522.8358 -37062.8506 311.6394 -61585.6865 -36889.1060 309.0265 -167.5500 -147.0082 349417.4283 12.8274 13.2334 LDB: ============= START OF LOAD BALANCING ============== 95932.9 LDB: ============== END OF LOAD BALANCING =============== 95932.9 LDB: =============== DONE WITH MIGRATION ================ 95932.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95933.3 LDB: Largest compute 2612 load 0.044571 is 13.5% of average load 0.330678 LDB: Average compute 0.012438 is 3.8% of average load 0.330678 LDB: TIME 95933.3 LOAD: AVG 0.330678 MAX 0.360327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95933.3 LOAD: AVG 0.330678 MAX 0.360327 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95933.3 LOAD: AVG 0.330678 MAX 0.349872 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95933.3 LDB: =============== DONE WITH MIGRATION ================ 95933.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48583500 -86.4258 411.204 67.6619 411.204 -225.664 -180.545 67.6619 -180.545 -53.5764 GPRESSURE: 48583500 -56.9379 295.493 179.04 238.435 -188.881 13.2861 -19.2093 -190.452 -110.471 PRESSAVG: 48583500 -59.6363 2.30068 41.5165 2.30068 39.4469 -23.1113 41.5165 -23.1113 -15.0293 GPRESSAVG: 48583500 -59.6391 3.41812 41.6971 0.264147 38.6412 -23.3347 39.6222 -23.2266 -13.757 TIMING: 48583500 CPU: 95932.6, 0.00976452/step Wall: 95932.6, 0.00976452/step, 3.84207 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48583500 1896.2892 10412.9766 6969.3586 105.1627 -81217.1146 453.4550 0.0000 0.0000 24365.4114 -37014.4611 309.6388 -61379.8724 -36839.1557 309.3448 -121.8887 -118.7634 350587.5864 -11.7396 -11.5850 PRESSURE: 48584000 86.1901 -222.407 -67.2802 -222.407 -352.031 -65.397 -67.2802 -65.397 28.4725 GPRESSURE: 48584000 22.4021 -233.212 -57.3135 -475.534 -192.29 -99.3923 -100.128 -20.7147 -54.1723 PRESSAVG: 48584000 -120.665 -16.6486 -10.2257 -16.6486 85.1013 0.764313 -10.2257 0.764313 -21.6651 GPRESSAVG: 48584000 -121.344 -16.533 -9.40875 -14.2619 87.2473 1.18606 -11.4586 0.675337 -20.8877 TIMING: 48584000 CPU: 95937.5, 0.00980093/step Wall: 95937.5, 0.00980093/step, 3.85503 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48584000 1961.2312 10541.2678 6929.0868 91.1529 -81164.6130 577.8312 0.0000 0.0000 24453.3125 -36610.7307 310.7559 -61064.0432 -36442.0580 310.5148 -79.1228 -74.6868 351658.6350 -19.0761 -18.3282 PRESSURE: 48584500 -239.131 -143.525 -87.1052 -143.525 -346.137 294.627 -87.1052 294.627 -510.73 GPRESSURE: 48584500 -131.142 -259.833 -0.348494 -201.512 -395.79 307.854 -81.5982 133.665 -486.039 PRESSAVG: 48584500 -34.7177 -26.6878 30.2133 -26.6878 40.6397 12.6194 30.2133 12.6194 18.512 GPRESSAVG: 48584500 -34.4762 -25.1564 29.2714 -26.5562 41.0059 12.6549 30.8095 11.3113 16.6132 TIMING: 48584500 CPU: 95942.4, 0.0097465/step Wall: 95942.4, 0.0097465/step, 3.83227 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48584500 1991.1547 10537.2941 6889.5607 94.9230 -81084.0277 428.6238 0.0000 0.0000 24483.2657 -36659.2056 311.1365 -61142.4713 -36487.5032 312.1392 -365.3326 -337.6570 351065.2087 8.1447 7.7143 LDB: ============= START OF LOAD BALANCING ============== 95948.5 LDB: ============== END OF LOAD BALANCING =============== 95948.5 LDB: =============== DONE WITH MIGRATION ================ 95948.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95948.9 LDB: Largest compute 2514 load 0.043248 is 13.1% of average load 0.330985 LDB: Average compute 0.012467 is 3.8% of average load 0.330985 LDB: TIME 95948.9 LOAD: AVG 0.330985 MAX 0.355675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95948.9 LOAD: AVG 0.330985 MAX 0.355675 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95948.9 LOAD: AVG 0.330985 MAX 0.350636 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95948.9 LDB: =============== DONE WITH MIGRATION ================ 95948.9 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 -520.6 -364.227 -194.646 -364.227 449.352 22.8131 -194.646 22.8131 -281.029 GPRESSURE: 48585000 -451.281 -268.448 -234.468 -310.332 353.341 42.396 -152.712 -94.0885 -187.851 PRESSAVG: 48585000 -48.2909 30.8721 -20.3962 30.8721 35.5235 -9.75113 -20.3962 -9.75113 2.82174 GPRESSAVG: 48585000 -46.3842 29.9714 -19.798 30.3624 35.3736 -10.3599 -20.2391 -10.2785 3.95868 TIMING: 48585000 CPU: 95947.4, 0.00990785/step Wall: 95947.4, 0.00990785/step, 3.89434 hours remaining, 3952.265625 MB of memory 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 1889.1981 10451.1641 6930.6739 84.8971 -81413.0349 580.9726 0.0000 0.0000 24499.9292 -36976.1997 311.3483 -61476.1290 -36798.1988 311.5280 -117.4257 -95.2639 349337.9279 -3.3152 -2.3507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48585000 PRESSURE: 48585500 381.746 88.5822 -183.109 88.5822 76.7762 88.0823 -183.109 88.0823 -455.728 GPRESSURE: 48585500 415.534 174.99 -234.269 40.9781 65.2079 9.82048 -291.721 155.758 -369.972 PRESSAVG: 48585500 15.8598 8.18299 -13.7694 8.18299 14.8043 -59.6321 -13.7694 -59.6321 -11.9513 GPRESSAVG: 48585500 16.3495 7.37954 -13.8753 8.49029 14.1172 -60.2005 -14.0193 -59.5184 -12.8234 TIMING: 48585500 CPU: 95952.2, 0.00975097/step Wall: 95952.2, 0.00975097/step, 3.83132 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48585500 1840.1286 10436.4385 6938.4047 96.1676 -81308.9225 625.3489 0.0000 0.0000 24284.8339 -37087.6003 308.6148 -61372.4342 -36900.5964 310.6455 0.9314 36.9231 349970.4737 6.2376 5.8811 PRESSURE: 48586000 -276.229 126.34 -220.093 126.34 -124.835 -191.454 -220.093 -191.454 -388.113 GPRESSURE: 48586000 -220.769 31.3875 -246.431 98.634 -81.0724 -177.643 -235.877 -175.4 -445.382 PRESSAVG: 48586000 -55.0458 42.5746 3.56711 42.5746 -10.9825 -22.6242 3.56711 -22.6242 7.20945 GPRESSAVG: 48586000 -55.0429 43.4563 3.29713 41.406 -11.5628 -21.2054 3.79459 -23.5778 8.22879 TIMING: 48586000 CPU: 95957.2, 0.00987096/step Wall: 95957.2, 0.00987096/step, 3.87709 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48586000 1916.5651 10446.8422 6925.9664 93.7342 -81641.7798 703.9372 0.0000 0.0000 24306.6595 -37248.0753 308.8922 -61554.7348 -37076.7718 308.9504 -263.0589 -249.0746 349372.9908 -19.6063 -19.4590 PRESSURE: 48586500 -26.7545 -254.991 342.826 -254.991 455.401 -202.072 342.826 -202.072 -23.0228 GPRESSURE: 48586500 67.6332 -242.768 418.936 -303.065 544.945 -308.35 309.564 -174.18 -154.844 PRESSAVG: 48586500 8.55288 38.6231 -7.25545 38.6231 10.8875 -26.852 -7.25545 -26.852 -5.2183 GPRESSAVG: 48586500 6.90581 37.3461 -8.88361 40.211 11.2685 -27.2048 -6.09218 -27.9455 -5.08902 TIMING: 48586500 CPU: 95962.1, 0.00982106/step Wall: 95962.1, 0.00982106/step, 3.85613 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48586500 1863.4589 10391.2552 6920.5177 85.7553 -81152.2023 507.3173 0.0000 0.0000 24357.4607 -37026.4373 309.5378 -61383.8980 -36847.0380 309.1457 135.2078 152.5780 350058.5865 4.7407 4.3618 LDB: ============= START OF LOAD BALANCING ============== 95964.3 LDB: ============== END OF LOAD BALANCING =============== 95964.3 LDB: =============== DONE WITH MIGRATION ================ 95964.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95964.7 LDB: Largest compute 2523 load 0.046763 is 14.2% of average load 0.329682 LDB: Average compute 0.012442 is 3.8% of average load 0.329682 LDB: TIME 95964.7 LOAD: AVG 0.329682 MAX 0.356851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95964.7 LOAD: AVG 0.329682 MAX 0.356851 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95964.7 LOAD: AVG 0.329682 MAX 0.349303 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95964.7 LDB: =============== DONE WITH MIGRATION ================ 95964.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48587000 130.623 -33.9494 -56.5781 -33.9494 -419.205 459.963 -56.5781 459.963 -873.494 GPRESSURE: 48587000 84.2137 -37.9322 -48.9942 -65.4064 -354.706 306.643 37.8244 568.524 -778.411 PRESSAVG: 48587000 -80.9914 1.94758 -17.7812 1.94758 19.8469 55.3975 -17.7812 55.3975 2.71 GPRESSAVG: 48587000 -80.0891 2.79652 -17.2273 0.791804 20.6081 55.2931 -18.3059 54.4411 1.33268 TIMING: 48587000 CPU: 95967, 0.00976649/step Wall: 95967, 0.00976649/step, 3.83335 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48587000 1968.7962 10357.2691 6876.2568 97.1564 -81139.6159 474.5848 0.0000 0.0000 24429.5782 -36935.9745 310.4543 -61365.5527 -36755.0584 310.1520 -387.3584 -349.6344 349725.7736 -19.4782 -19.3828 PRESSURE: 48587500 352.11 563.979 31.1677 563.979 115.001 -91.3092 31.1677 -91.3092 412.488 GPRESSURE: 48587500 401.099 455.556 -2.27761 407.806 291.004 -27.2858 -78.9677 -54.1913 247.946 PRESSAVG: 48587500 -33.47 0.890257 24.4999 0.890257 47.7292 12.5719 24.4999 12.5719 -1.74539 GPRESSAVG: 48587500 -34.4632 -0.326336 25.574 1.6573 49.293 13.9705 24.3516 15.1355 -2.51017 TIMING: 48587500 CPU: 95971.9, 0.00979333/step Wall: 95971.9, 0.00979333/step, 3.84252 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48587500 1901.3296 10395.9903 6931.4510 94.1640 -81761.5411 825.5221 0.0000 0.0000 24508.5352 -37104.5488 311.4577 -61613.0840 -36923.5923 310.6093 293.1997 313.3497 348373.9300 4.1712 4.1065 PRESSURE: 48588000 -836.632 -4.47664 -57.9957 -4.47664 62.5619 335.585 -57.9957 335.585 -547.585 GPRESSURE: 48588000 -756.891 153.81 -138.33 39.3453 -81.2567 354.835 -154.325 208.08 -336.348 PRESSAVG: 48588000 5.75676 15.3943 -33.1475 15.3943 14.295 13.9148 -33.1475 13.9148 -22.1075 GPRESSAVG: 48588000 8.23287 15.1732 -32.9305 12.9503 14.7822 15.2148 -33.4935 12.3009 -20.3981 TIMING: 48588000 CPU: 95976.8, 0.00978631/step Wall: 95976.8, 0.00978631/step, 3.83841 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48588000 1927.5796 10491.6059 6884.9489 91.8730 -81458.5844 581.6116 0.0000 0.0000 24269.6202 -37211.3453 308.4215 -61480.9655 -37019.2638 309.9316 -440.5517 -391.4985 349533.6153 -0.6852 0.8723 LDB: ============= START OF LOAD BALANCING ============== 95979.9 LDB: ============== END OF LOAD BALANCING =============== 95979.9 LDB: =============== DONE WITH MIGRATION ================ 95979.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95980.3 LDB: Largest compute 107 load 0.045398 is 13.8% of average load 0.329579 LDB: Average compute 0.012427 is 3.8% of average load 0.329579 LDB: TIME 95980.3 LOAD: AVG 0.329579 MAX 0.351661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95980.3 LOAD: AVG 0.329579 MAX 0.351661 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95980.3 LOAD: AVG 0.329579 MAX 0.348734 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95980.3 LDB: =============== DONE WITH MIGRATION ================ 95980.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48588500 -533.979 433.789 -0.796846 433.789 303.439 349.298 -0.796846 349.298 -347.329 GPRESSURE: 48588500 -461.145 290.225 60.2377 314.173 394.906 349.038 -188.38 320.571 -377.884 PRESSAVG: 48588500 -4.75776 -3.22929 -33.0924 -3.22929 27.9218 40.3193 -33.0924 40.3193 2.94562 GPRESSAVG: 48588500 -3.9044 -1.80465 -33.3249 -3.75854 26.3136 40.6577 -32.7304 41.5839 2.4171 TIMING: 48588500 CPU: 95981.6, 0.00979414/step Wall: 95981.6, 0.00979414/step, 3.84012 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48588500 1997.3711 10462.8307 6906.7844 83.4443 -81484.6490 524.4736 0.0000 0.0000 24417.0260 -37092.7189 310.2947 -61509.7449 -36917.7360 310.5267 -192.6230 -148.0407 350438.4301 8.7032 8.2754 PRESSURE: 48589000 100.774 -200.529 -36.9675 -200.529 107.715 -5.95068 -36.9675 -5.95068 202.465 GPRESSURE: 48589000 -16.7297 -132.885 -63.9175 -188.184 214.61 -155.321 -8.6957 37.0437 279.077 PRESSAVG: 48589000 11.8403 -52.8547 14.3232 -52.8547 -23.5008 -1.16833 14.3232 -1.16833 -27.6132 GPRESSAVG: 48589000 11.2656 -52.3512 14.6925 -53.5873 -23.386 -2.1597 14.4515 -2.17998 -26.5033 TIMING: 48589000 CPU: 95986.5, 0.00978765/step Wall: 95986.5, 0.00978766/step, 3.83622 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48589000 1964.4032 10474.5455 6960.6955 92.4949 -81600.8620 744.5232 0.0000 0.0000 24389.9721 -36974.2277 309.9509 -61364.1998 -36796.5376 311.0205 136.9848 158.9859 349834.3196 -13.0912 -12.8746 PRESSURE: 48589500 366.727 119.602 -69.2531 119.602 78.3547 356.285 -69.2531 356.285 592.839 GPRESSURE: 48589500 351.131 58.0126 59.5116 -31.7523 132.815 422.167 20.5679 400.274 638.827 PRESSAVG: 48589500 -21.7585 -85.1607 -2.52921 -85.1607 30.7021 44.0017 -2.52921 44.0017 -3.95903 GPRESSAVG: 48589500 -23.9091 -85.8703 -3.29447 -85.5728 29.7427 42.3487 0.709942 44.5387 -3.78172 TIMING: 48589500 CPU: 95991.5, 0.00982057/step Wall: 95991.5, 0.00982057/step, 3.84775 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48589500 1909.8575 10470.3069 6922.3287 91.7252 -81658.2140 778.2567 0.0000 0.0000 24449.0082 -37036.7310 310.7012 -61485.7391 -36859.1904 310.8002 345.9736 374.2578 348303.6490 1.6615 0.6839 LDB: ============= START OF LOAD BALANCING ============== 95995.6 LDB: ============== END OF LOAD BALANCING =============== 95995.6 LDB: =============== DONE WITH MIGRATION ================ 95995.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95996 LDB: Largest compute 2823 load 0.042707 is 12.9% of average load 0.331287 LDB: Average compute 0.012521 is 3.8% of average load 0.331287 LDB: TIME 95996 LOAD: AVG 0.331287 MAX 0.356519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 95996 LOAD: AVG 0.331287 MAX 0.356519 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 95996 LOAD: AVG 0.331287 MAX 0.351006 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 95996 LDB: =============== DONE WITH MIGRATION ================ 95996 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 138.004 -210.098 123.67 -210.098 58.9589 5.99778 123.67 5.99778 -61.8402 GPRESSURE: 48590000 219.407 -318.549 225.961 -157.463 -0.596628 117.223 105.225 -143.769 -16.7902 PRESSAVG: 48590000 5.22856 -33.9214 -11.7134 -33.9214 23.9645 36.8583 -11.7134 36.8583 18.2848 GPRESSAVG: 48590000 4.50038 -33.442 -9.89069 -37.4948 24.7979 37.0176 -12.0941 37.9881 16.586 TIMING: 48590000 CPU: 95996.4, 0.00981166/step Wall: 95996.4, 0.00981166/step, 3.8429 hours remaining, 3952.265625 MB of memory 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 1899.8361 10492.7593 6934.7061 83.8589 -81562.7759 767.8096 0.0000 0.0000 24515.8293 -36867.9766 311.5503 -61383.8059 -36684.9345 311.3256 45.0409 67.3402 350644.2777 15.8260 15.2948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48590000 PRESSURE: 48590500 -136.61 -201.757 -266.958 -201.757 667.004 80.589 -266.958 80.589 321.396 GPRESSURE: 48590500 -10.512 -263.525 -268.152 -2.82638 691.763 183.411 -449.82 254.62 324.612 PRESSAVG: 48590500 -38.1188 -1.10997 -5.65094 -1.10997 25.9718 75.8218 -5.65094 75.8218 -12.4528 GPRESSAVG: 48590500 -36.8847 -2.56259 -6.11481 -1.45051 26.0577 75.7892 -10.1026 74.9457 -14.0708 TIMING: 48590500 CPU: 96001.2, 0.00971325/step Wall: 96001.2, 0.00971325/step, 3.80301 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48590500 1822.7288 10450.0837 6920.7561 99.4386 -81431.5087 737.7869 0.0000 0.0000 24532.8950 -36867.8195 311.7672 -61400.7144 -36681.0775 312.0964 283.9300 335.2876 350171.3512 -8.2000 -8.2993 PRESSURE: 48591000 -25.1351 -117.643 -58.5361 -117.643 -584.763 69.6036 -58.5361 69.6036 160.525 GPRESSURE: 48591000 8.71933 -111.995 4.92326 -128.308 -561.069 94.0173 -13.8058 211.838 133.174 PRESSAVG: 48591000 1.37636 -5.18154 26.8298 -5.18154 32.2225 25.0235 26.8298 25.0235 2.64765 GPRESSAVG: 48591000 3.96253 -4.50957 27.7694 -3.21152 33.1571 23.5557 26.1596 26.5095 2.66686 TIMING: 48591000 CPU: 96006.1, 0.0097817/step Wall: 96006.1, 0.0097817/step, 3.82845 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48591000 1926.7537 10337.8591 6887.0273 89.6883 -81422.6001 642.6701 0.0000 0.0000 24405.9724 -37132.6292 310.1543 -61538.6016 -36955.9575 310.5000 -149.7910 -139.7252 350644.5589 12.0822 13.2621 LDB: ============= START OF LOAD BALANCING ============== 96011.2 LDB: ============== END OF LOAD BALANCING =============== 96011.2 LDB: =============== DONE WITH MIGRATION ================ 96011.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96011.6 LDB: Largest compute 2523 load 0.045259 is 13.7% of average load 0.330642 LDB: Average compute 0.012459 is 3.8% of average load 0.330642 LDB: TIME 96011.6 LOAD: AVG 0.330642 MAX 0.359915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96011.6 LOAD: AVG 0.330642 MAX 0.359915 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96011.6 LOAD: AVG 0.330642 MAX 0.350147 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96011.6 LDB: =============== DONE WITH MIGRATION ================ 96011.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48591500 431.049 -97.9964 141.719 -97.9964 670.458 110.923 141.719 110.923 546.23 GPRESSURE: 48591500 428.911 -219.544 156.295 -111.095 556.126 117.501 157.959 -79.9016 671.084 PRESSAVG: 48591500 19.7724 -38.7655 47.9956 -38.7655 -9.33665 17.4312 47.9956 17.4312 7.97944 GPRESSAVG: 48591500 19.5614 -39.3737 47.1528 -34.9923 -8.96658 17.3574 46.8404 14.3935 9.90842 TIMING: 48591500 CPU: 96011, 0.00972659/step Wall: 96011, 0.00972659/step, 3.80553 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48591500 1836.6372 10413.6387 6863.0306 95.3347 -81678.6480 841.5740 0.0000 0.0000 24201.4787 -37426.9540 307.5555 -61628.4328 -37255.9924 308.2221 549.2457 552.0406 348565.9563 6.1384 6.8344 PRESSURE: 48592000 386.644 152.575 67.9869 152.575 83.2635 28.4206 67.9869 28.4206 53.745 GPRESSURE: 48592000 368.685 2.39421 -97.3016 151.383 123.655 -75.5405 -23.4239 128.48 105.036 PRESSAVG: 48592000 3.45641 34.3908 1.63043 34.3908 19.6543 51.0626 1.63043 51.0626 -0.758579 GPRESSAVG: 48592000 5.75328 31.5028 0.315016 34.1475 19.4985 49.418 2.54557 53.1488 0.0624307 TIMING: 48592000 CPU: 96015.8, 0.00975356/step Wall: 96015.8, 0.00975357/step, 3.81473 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48592000 1869.4093 10420.5307 6892.9209 88.0327 -81396.3478 500.7763 0.0000 0.0000 24365.5328 -37259.1452 309.6404 -61624.6780 -37082.4496 309.0179 174.5508 199.1253 349147.1549 7.4507 8.4381 PRESSURE: 48592500 173.152 206.712 454.093 206.712 6.95936 105.449 454.093 105.449 354.941 GPRESSURE: 48592500 254.225 193.666 371.927 62.1767 -2.99841 9.34193 447.784 68.87 328.718 PRESSAVG: 48592500 48.994 -0.0166226 22.1366 -0.0166226 28.8272 31.0836 22.1366 31.0836 13.7279 GPRESSAVG: 48592500 50.1314 0.247038 23.0672 -2.72413 29.7092 29.2871 21.8823 30.2947 13.1501 TIMING: 48592500 CPU: 96020.7, 0.00979722/step Wall: 96020.7, 0.00979722/step, 3.83044 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48592500 1856.6290 10518.1480 6913.5306 91.9882 -81541.6882 664.3623 0.0000 0.0000 24567.3981 -36929.6319 312.2057 -61497.0300 -36748.7946 310.0273 178.3505 193.3150 350303.8733 30.5164 30.9969 LDB: ============= START OF LOAD BALANCING ============== 96026.8 LDB: ============== END OF LOAD BALANCING =============== 96026.8 LDB: =============== DONE WITH MIGRATION ================ 96026.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96027.2 LDB: Largest compute 100 load 0.043995 is 13.3% of average load 0.329931 LDB: Average compute 0.012462 is 3.8% of average load 0.329931 LDB: TIME 96027.2 LOAD: AVG 0.329931 MAX 0.360837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96027.2 LOAD: AVG 0.329931 MAX 0.360837 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96027.2 LOAD: AVG 0.329931 MAX 0.34888 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96027.2 LDB: =============== DONE WITH MIGRATION ================ 96027.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48593000 418.307 167.751 135.924 167.751 305.326 151.657 135.924 151.657 -33.9128 GPRESSURE: 48593000 426.03 104.616 84.3664 23.7158 403.614 125.482 129.772 309.354 -99.9122 PRESSAVG: 48593000 -54.2796 -4.11207 12.5777 -4.11207 54.6077 21.1132 12.5777 21.1132 3.09574 GPRESSAVG: 48593000 -54.9867 -4.6013 12.0157 -6.50783 55.7307 22.7053 11.5979 21.4673 2.77087 TIMING: 48593000 CPU: 96025.6, 0.00970909/step Wall: 96025.6, 0.00970909/step, 3.79464 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48593000 1925.6872 10534.0755 6909.4051 93.3400 -81451.8857 465.9405 0.0000 0.0000 24343.1214 -37180.3160 309.3556 -61523.4374 -37019.2793 310.3822 229.9068 243.2440 349829.2484 1.1413 1.1716 PRESSURE: 48593500 195.778 18.1329 207.528 18.1329 312.593 -512.559 207.528 -512.559 80.1742 GPRESSURE: 48593500 174.415 128.702 -15.293 -45.788 288.271 -354.547 234.405 -603.35 212.765 PRESSAVG: 48593500 -45.6411 -1.99183 40.0553 -1.99183 45.1415 -80.3432 40.0553 -80.3432 1.68654 GPRESSAVG: 48593500 -45.4499 0.18013 38.5199 -2.47933 45.4742 -80.5717 39.5286 -79.5793 1.36706 TIMING: 48593500 CPU: 96030.4, 0.00968391/step Wall: 96030.4, 0.00968391/step, 3.78345 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48593500 1838.9793 10574.9312 6901.3485 79.9637 -81668.2095 848.8000 0.0000 0.0000 24441.4175 -36982.7692 310.6047 -61424.1867 -36803.3262 310.1038 196.1818 225.1502 351314.0772 0.3956 0.4638 PRESSURE: 48594000 -170.333 -568.538 50.1579 -568.538 -12.9204 -78.3606 50.1579 -78.3606 -203.446 GPRESSURE: 48594000 -222.59 -525.297 67.9416 -768.448 -27.9875 62.7774 -74.877 4.52501 -112.843 PRESSAVG: 48594000 -17.5695 -32.8926 1.85769 -32.8926 -32.1324 -26.4432 1.85769 -26.4432 -2.09275 GPRESSAVG: 48594000 -17.9685 -34.7007 1.87662 -33.6735 -32.1298 -26.8892 2.67883 -24.9408 -1.59508 TIMING: 48594000 CPU: 96035.3, 0.00974523/step Wall: 96035.3, 0.00974523/step, 3.80606 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48594000 1904.4103 10435.6636 6909.0000 100.7620 -81264.9092 505.5666 0.0000 0.0000 24280.7773 -37128.7293 308.5633 -61409.5066 -36945.3321 309.9000 -128.8998 -121.1401 351554.0658 -17.2649 -17.2311 PRESSURE: 48594500 58.8829 176.558 514.572 176.558 -410.02 177.039 514.572 177.039 -245.106 GPRESSURE: 48594500 -76.5665 131.625 313.552 159.608 -118.961 162.481 455.825 144.859 -314.572 PRESSAVG: 48594500 40.1658 2.21936 43.8056 2.21936 8.69528 -35.8469 43.8056 -35.8469 5.53221 GPRESSAVG: 48594500 40.8374 2.8956 42.706 3.27595 9.64367 -35.0841 45.5551 -36.3215 2.57943 TIMING: 48594500 CPU: 96040.2, 0.00975471/step Wall: 96040.2, 0.00975471/step, 3.8084 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48594500 1898.8671 10449.3812 6906.8775 75.9272 -81570.6011 768.5201 0.0000 0.0000 24381.0451 -37089.9829 309.8375 -61471.0281 -36906.0710 309.4911 -198.7478 -170.0332 349826.6554 18.1311 17.6868 LDB: ============= START OF LOAD BALANCING ============== 96042.4 LDB: ============== END OF LOAD BALANCING =============== 96042.4 LDB: =============== DONE WITH MIGRATION ================ 96042.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96042.8 LDB: Largest compute 2613 load 0.043719 is 13.2% of average load 0.330278 LDB: Average compute 0.012439 is 3.8% of average load 0.330278 LDB: TIME 96042.8 LOAD: AVG 0.330278 MAX 0.359506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96042.8 LOAD: AVG 0.330278 MAX 0.359506 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96042.8 LOAD: AVG 0.330278 MAX 0.349174 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96042.8 LDB: =============== DONE WITH MIGRATION ================ 96042.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48595000 WRITING COORDINATES TO RESTART FILE AT STEP 48595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48595000 -32.6864 279.101 310.084 279.101 72.2142 -80.592 310.084 -80.592 -378.068 GPRESSURE: 48595000 48.4948 312.383 450.063 183.817 21.2575 -30.9925 101.413 43.1732 -390.771 PRESSAVG: 48595000 -14.5853 26.3985 37.2305 26.3985 -24.1793 -51.8991 37.2305 -51.8991 -8.88065 GPRESSAVG: 48595000 -14.3786 26.4311 38.9786 26.0497 -24.3647 -49.9902 36.5907 -51.5966 -7.17055 TIMING: 48595000 CPU: 96045.1, 0.00974134/step Wall: 96045.1, 0.00974134/step, 3.80183 hours remaining, 3952.265625 MB of memory 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 1940.0896 10321.3218 6941.3768 91.3246 -81328.2965 541.9470 0.0000 0.0000 24298.8346 -37193.4021 308.7928 -61492.2367 -37012.8203 309.6919 -112.8468 -107.0062 349979.6886 -15.8818 -15.3046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48595000 PRESSURE: 48595500 651.239 82.6413 -128.096 82.6413 210.657 -47.1643 -128.096 -47.1643 779.061 GPRESSURE: 48595500 641.283 34.7088 -13.2726 71.2854 380.862 -0.389048 -210.581 68.6579 686.546 PRESSAVG: 48595500 52.5159 59.4467 0.281139 59.4467 -42.9072 -74.1649 0.281139 -74.1649 3.06769 GPRESSAVG: 48595500 50.4271 61.6134 -1.01099 58.3651 -41.0771 -73.3911 -0.0904974 -69.7975 1.28614 TIMING: 48595500 CPU: 96049.9, 0.0097215/step Wall: 96049.9, 0.0097215/step, 3.79273 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48595500 1915.4304 10521.7278 6956.1238 83.5964 -81921.6893 905.4841 0.0000 0.0000 24493.7462 -37045.5805 311.2697 -61539.3268 -36866.3761 309.8043 546.9860 569.5637 348782.8645 4.2255 3.5454 PRESSURE: 48596000 234.136 -145.936 -106.596 -145.936 72.2269 -128.907 -106.596 -128.907 -235.92 GPRESSURE: 48596000 320.298 -129.616 -96.1898 -216.317 138.538 14.9883 -253.478 20.1777 -304.733 PRESSAVG: 48596000 26.7542 12.9133 23.4392 12.9133 57.1345 -34.3939 23.4392 -34.3939 34.6222 GPRESSAVG: 48596000 27.272 11.9286 24.7267 12.9185 55.0052 -36.6147 23.9203 -34.0778 33.8467 TIMING: 48596000 CPU: 96054.8, 0.00973397/step Wall: 96054.8, 0.00973397/step, 3.79625 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48596000 1942.6862 10404.4595 6952.2321 101.3849 -81735.8041 835.1403 0.0000 0.0000 24498.9964 -37000.9048 311.3364 -61499.9012 -36827.5741 310.1529 23.4811 51.3677 348833.0982 39.5037 38.7080 LDB: ============= START OF LOAD BALANCING ============== 96057.9 LDB: ============== END OF LOAD BALANCING =============== 96057.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96058 LDB: ============= START OF LOAD BALANCING ============== 96058.3 LDB: Largest compute 107 load 0.044911 is 13.6% of average load 0.330334 LDB: Average compute 0.012444 is 3.8% of average load 0.330334 LDB: TIME 96058.3 LOAD: AVG 0.330334 MAX 0.351457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96058.3 LOAD: AVG 0.330334 MAX 0.351457 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96058.3 LOAD: AVG 0.330334 MAX 0.349699 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96058.4 LDB: =============== DONE WITH MIGRATION ================ 96058.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48596500 1.29895 48.0602 156.577 48.0602 382.169 -28.3048 156.577 -28.3048 -159.776 GPRESSURE: 48596500 36.1797 73.703 71.7906 -31.5991 414.675 -65.2731 71.0935 -69.1231 -231.153 PRESSAVG: 48596500 2.19532 0.311467 71.2161 0.311467 14.8298 -48.6659 71.2161 -48.6659 5.94972 GPRESSAVG: 48596500 -0.443314 1.23781 69.887 1.44303 15.4265 -46.3308 68.8064 -49.4 4.81882 TIMING: 48596500 CPU: 96059.7, 0.00977426/step Wall: 96059.7, 0.00977426/step, 3.8106 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48596500 1902.9642 10521.5474 6919.1452 99.4349 -81425.0108 448.1832 0.0000 0.0000 24227.3370 -37306.3988 307.8842 -61533.7359 -37130.8783 309.9637 74.5639 73.2337 349129.7986 7.6583 6.6007 PRESSURE: 48597000 218.741 -51.4771 116.583 -51.4771 -206.314 -135.363 116.583 -135.363 -11.6349 GPRESSURE: 48597000 273.162 -115.947 75.4054 -28.7875 -151.472 -244.383 160.847 -90.6325 -83.9709 PRESSAVG: 48597000 78.5988 8.78838 -25.9097 8.78838 -70.8324 17.4374 -25.9097 17.4374 -7.72402 GPRESSAVG: 48597000 78.475 7.88358 -26.8138 10.4354 -72.2196 17.2065 -25.5688 15.7875 -8.49267 TIMING: 48597000 CPU: 96064.5, 0.00968813/step Wall: 96064.5, 0.00968813/step, 3.77568 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48597000 1937.1707 10422.5674 6925.6338 94.0205 -81775.3071 798.8827 0.0000 0.0000 24327.6852 -37269.3468 309.1594 -61597.0319 -37099.9004 309.0965 0.2640 12.5728 349962.7062 0.0141 -0.7457 PRESSURE: 48597500 -518.484 89.6829 142.301 89.6829 82.5681 124.041 142.301 124.041 -101.504 GPRESSURE: 48597500 -407.513 67.5628 74.635 -68.8581 87.9589 154.685 237.601 147.033 -127.59 PRESSAVG: 48597500 17.3044 79.3623 30.0713 79.3623 13.8606 -29.2499 30.0713 -29.2499 -7.36561 GPRESSAVG: 48597500 16.6411 81.2737 30.3728 74.7855 14.3119 -31.085 29.7679 -29.9375 -5.82644 TIMING: 48597500 CPU: 96069.4, 0.00977639/step Wall: 96069.4, 0.00977639/step, 3.80872 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48597500 1900.7085 10384.7990 6930.4996 89.6621 -81312.9108 510.9029 0.0000 0.0000 24117.1307 -37379.2079 306.4836 -61496.3386 -37202.1987 308.2767 -179.1402 -149.0480 350792.4106 7.9331 8.3755 LDB: ============= START OF LOAD BALANCING ============== 96073.5 LDB: ============== END OF LOAD BALANCING =============== 96073.5 LDB: =============== DONE WITH MIGRATION ================ 96073.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96073.9 LDB: Largest compute 107 load 0.043006 is 13.0% of average load 0.330204 LDB: Average compute 0.012430 is 3.8% of average load 0.330204 LDB: TIME 96073.9 LOAD: AVG 0.330204 MAX 0.359768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96073.9 LOAD: AVG 0.330204 MAX 0.359768 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96073.9 LOAD: AVG 0.330204 MAX 0.349061 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96073.9 LDB: =============== DONE WITH MIGRATION ================ 96073.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48598000 62.7729 -162.444 257.158 -162.444 28.2429 58.6788 257.158 58.6788 72.9041 GPRESSURE: 48598000 163.751 -223.705 176.544 118.755 -71.1751 51.3569 276.928 7.00974 154.669 PRESSAVG: 48598000 -13.1366 -0.988814 -56.7902 -0.988814 -18.8642 -94.7015 -56.7902 -94.7015 12.6812 GPRESSAVG: 48598000 -13.5283 -2.75853 -58.6335 1.83585 -19.6494 -93.6092 -56.5303 -92.934 14.2521 TIMING: 48598000 CPU: 96074.3, 0.00975041/step Wall: 96074.3, 0.00975041/step, 3.79724 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48598000 1903.4108 10533.4623 6880.7792 87.7023 -81519.8804 630.2221 0.0000 0.0000 24321.4784 -37162.8253 309.0805 -61484.3037 -36994.8687 308.0325 54.6400 82.4152 349858.3001 -6.4399 -6.3085 PRESSURE: 48598500 -109.992 -152.051 8.70339 -152.051 128.212 -125.934 8.70339 -125.934 313.198 GPRESSURE: 48598500 -113.196 -32.1668 -3.52854 -135.3 75.819 -229.577 63.4495 -156.13 406.534 PRESSAVG: 48598500 37.673 27.9102 -4.42432 27.9102 -28.3175 -41.83 -4.42432 -41.83 8.11418 GPRESSAVG: 48598500 37.6921 29.1853 -3.95455 27.8221 -26.1043 -41.2069 -4.76863 -45.1963 8.82351 TIMING: 48598500 CPU: 96079.2, 0.00974821/step Wall: 96079.2, 0.00974821/step, 3.79503 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48598500 1865.5598 10477.1075 6974.8159 90.5004 -81352.2683 602.6961 0.0000 0.0000 24349.7263 -36991.8623 309.4395 -61341.5886 -36808.5748 309.4920 110.4731 123.0522 350006.2621 5.8232 6.8038 PRESSURE: 48599000 213.163 247.308 479.905 247.308 216.666 470.348 479.905 470.348 144.107 GPRESSURE: 48599000 100.781 201.408 481.696 114.415 283.692 434.643 348.886 372.952 220.159 PRESSAVG: 48599000 16.022 45.5865 38.3074 45.5865 -17.5436 61.2603 38.3074 61.2603 -2.35532 GPRESSAVG: 48599000 17.1981 47.937 39.2448 45.4104 -18.8281 59.7931 39.5604 61.7782 -2.81084 TIMING: 48599000 CPU: 96084, 0.00967659/step Wall: 96084, 0.00967659/step, 3.76581 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48599000 1844.9788 10592.1240 6954.3960 92.8008 -81394.6493 623.2140 0.0000 0.0000 24551.0412 -36736.0944 311.9978 -61287.1356 -36566.0480 310.2196 191.3118 201.5441 351045.2814 -1.2923 -1.4803 LDB: ============= START OF LOAD BALANCING ============== 96089.1 LDB: ============== END OF LOAD BALANCING =============== 96089.1 LDB: =============== DONE WITH MIGRATION ================ 96089.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96089.5 LDB: Largest compute 107 load 0.043485 is 13.2% of average load 0.328650 LDB: Average compute 0.012409 is 3.8% of average load 0.328650 LDB: TIME 96089.5 LOAD: AVG 0.32865 MAX 0.354588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96089.5 LOAD: AVG 0.32865 MAX 0.354588 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96089.5 LOAD: AVG 0.32865 MAX 0.347372 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96089.5 LDB: =============== DONE WITH MIGRATION ================ 96089.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48599500 411.566 -177.861 99.8492 -177.861 52.2027 -113.521 99.8492 -113.521 319.961 GPRESSURE: 48599500 405.447 -120.526 92.3697 -229.884 179.29 -43.409 -34.5102 -201.557 242.543 PRESSAVG: 48599500 -2.44041 32.7636 -25.1322 32.7636 -13.8793 54.231 -25.1322 54.231 8.34621 GPRESSAVG: 48599500 -3.94115 31.0261 -24.543 33.7132 -14.0612 54.3039 -25.1909 54.6145 7.9951 TIMING: 48599500 CPU: 96088.8, 0.00967658/step Wall: 96088.8, 0.00967658/step, 3.76446 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48599500 1948.7031 10471.2244 6993.5420 89.1258 -81539.7034 609.6634 0.0000 0.0000 24550.6585 -36876.7862 311.9930 -61427.4447 -36699.5291 310.7534 261.2434 275.7598 349922.5694 -2.6578 -3.3357 WRITING COORDINATES TO DCD FILE AT STEP 48600000 WRITING COORDINATES TO RESTART FILE AT STEP 48600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48600000 242.072 -16.311 83.1665 -16.311 -170.376 -90.635 83.1665 -90.635 380.12 GPRESSURE: 48600000 246.249 21.9728 85.2745 5.97707 -157.299 -230.585 -28.2646 -67.5474 410.057 PRESSAVG: 48600000 22.5405 77.0978 -32.8113 77.0978 -8.96143 14.667 -32.8113 14.667 -0.486812 GPRESSAVG: 48600000 20.576 76.7329 -30.6177 78.8125 -9.17554 14.3087 -31.8313 13.8813 0.297658 TIMING: 48600000 CPU: 96093.7, 0.0097317/step Wall: 96093.7, 0.00973171/step, 3.78455 hours remaining, 3952.265625 MB of memory 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 1894.9281 10421.6168 6941.4941 85.5608 -81394.2799 622.3465 0.0000 0.0000 24586.3310 -36842.0025 312.4463 -61428.3336 -36667.4468 310.9754 150.6053 166.3355 349964.6295 4.3641 3.8994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48600000 PRESSURE: 48600500 102.187 1.49035 31.2071 1.49035 -5.38875 -119.818 31.2071 -119.818 33.2508 GPRESSURE: 48600500 169.127 -70.8931 232.944 79.8963 -96.3198 -133.65 74.2191 -258.348 108.071 PRESSAVG: 48600500 -22.9044 32.2636 -26.5425 32.2636 7.39948 51.5027 -26.5425 51.5027 37.7322 GPRESSAVG: 48600500 -22.4402 32.0964 -27.8951 34.4351 7.42452 53.4944 -26.2032 51.6294 36.9584 TIMING: 48600500 CPU: 96098.6, 0.00973117/step Wall: 96098.6, 0.00973117/step, 3.78299 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48600500 1881.0893 10397.2779 6891.5417 79.5599 -81335.2140 548.8102 0.0000 0.0000 24573.4902 -36963.4448 312.2831 -61536.9350 -36780.9043 310.5980 43.3498 60.2926 351353.5302 7.4091 7.3143 LDB: ============= START OF LOAD BALANCING ============== 96104.6 LDB: ============== END OF LOAD BALANCING =============== 96104.6 LDB: =============== DONE WITH MIGRATION ================ 96104.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96105 LDB: Largest compute 107 load 0.042692 is 12.9% of average load 0.330487 LDB: Average compute 0.012432 is 3.8% of average load 0.330487 LDB: TIME 96105 LOAD: AVG 0.330487 MAX 0.358123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96105 LOAD: AVG 0.330487 MAX 0.358123 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96105 LOAD: AVG 0.330487 MAX 0.3498 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96105 LDB: =============== DONE WITH MIGRATION ================ 96105 Info: useSync: 1 useProxySync: 0 PRESSURE: 48601000 -283.775 292.123 -343.605 292.123 166.118 54.9308 -343.605 54.9308 313.348 GPRESSURE: 48601000 -191.656 357.54 -158.902 317.95 230.94 -33.9854 -347.79 -31.4767 176.429 PRESSAVG: 48601000 -32.8209 40.687 -65.501 40.687 16.4229 -16.6364 -65.501 -16.6364 -19.5799 GPRESSAVG: 48601000 -32.7255 39.525 -65.1659 40.2015 16.401 -17.3362 -65.489 -16.3506 -21.425 TIMING: 48601000 CPU: 96103.4, 0.00973994/step Wall: 96103.4, 0.00973994/step, 3.78505 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48601000 1876.6819 10560.0042 6909.6568 99.7004 -81266.6068 526.9701 0.0000 0.0000 24383.0281 -36910.5653 309.8627 -61293.5934 -36740.3424 309.6107 65.2302 71.9041 350635.5991 -11.9927 -12.5831 PRESSURE: 48601500 -107.912 356.388 113.364 356.388 -294.651 -52.7168 113.364 -52.7168 -31.329 GPRESSURE: 48601500 -115.082 377.52 227.28 204.312 -153.947 -77.5854 10.7428 144.904 -55.2399 PRESSAVG: 48601500 -25.2008 21.655 -4.71295 21.655 46.1089 -42.5631 -4.71295 -42.5631 31.0367 GPRESSAVG: 48601500 -23.977 22.968 -4.73553 18.5917 46.4571 -41.1197 -4.07079 -43.3883 31.9916 TIMING: 48601500 CPU: 96108.3, 0.00976293/step Wall: 96108.3, 0.00976293/step, 3.79263 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48601500 1919.0475 10418.7694 6919.4824 108.9439 -81543.5772 663.9894 0.0000 0.0000 24424.6786 -37088.6661 310.3920 -61513.3447 -36900.0538 310.8810 -144.6304 -108.0898 349943.8746 17.3149 18.1573 PRESSURE: 48602000 -435.931 256.944 85.6436 256.944 -45.2226 -193.196 85.6436 -193.196 -150.563 GPRESSURE: 48602000 -466.203 97.5696 61.4364 366.366 25.2384 -67.0112 128.63 -224.699 -114.26 PRESSAVG: 48602000 -85.7807 56.6315 48.1767 56.6315 66.933 -10.3977 48.1767 -10.3977 14.7877 GPRESSAVG: 48602000 -84.9979 54.8385 47.7569 55.5356 66.8722 -12.5119 47.0752 -8.45241 15.7759 TIMING: 48602000 CPU: 96113.1, 0.00964643/step Wall: 96113.1, 0.00964643/step, 3.74603 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48602000 1917.6500 10507.5730 6835.6221 91.8031 -81274.9614 347.2752 0.0000 0.0000 24414.4793 -37160.5587 310.2624 -61575.0380 -36980.6098 310.3553 -210.5724 -185.0749 350717.4644 -1.3533 -0.7833 PRESSURE: 48602500 -241.57 143.407 109.846 143.407 -477.889 -176.118 109.846 -176.118 -34.4742 GPRESSURE: 48602500 -271.32 147.955 35.5154 183.137 -383.726 -413.73 -209.753 -148.959 -3.83403 PRESSAVG: 48602500 -34.3787 14.6815 -18.5046 14.6815 24.196 -59.896 -18.5046 -59.896 -25.82 GPRESSAVG: 48602500 -33.6403 18.0554 -16.627 12.7246 24.6437 -61.7198 -21.6909 -59.2462 -25.2724 TIMING: 48602500 CPU: 96118, 0.00975398/step Wall: 96118, 0.00975398/step, 3.78644 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48602500 1848.5001 10372.9858 6900.8103 94.5573 -81385.8249 415.6377 0.0000 0.0000 24193.3977 -37559.9360 307.4528 -61753.3337 -37377.9476 308.3430 -251.3111 -219.6265 350272.1590 -12.0009 -11.4230 LDB: ============= START OF LOAD BALANCING ============== 96120.2 LDB: ============== END OF LOAD BALANCING =============== 96120.2 LDB: =============== DONE WITH MIGRATION ================ 96120.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96120.6 LDB: Largest compute 2780 load 0.044847 is 13.6% of average load 0.330899 LDB: Average compute 0.012467 is 3.8% of average load 0.330899 LDB: TIME 96120.6 LOAD: AVG 0.330899 MAX 0.363638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96120.6 LOAD: AVG 0.330899 MAX 0.363638 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96120.6 LOAD: AVG 0.330899 MAX 0.349597 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96120.6 LDB: =============== DONE WITH MIGRATION ================ 96120.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48603000 289.036 78.315 96.4555 78.315 310.686 414.513 96.4555 414.513 34.6519 GPRESSURE: 48603000 293.454 -2.3722 69.008 14.7947 287.145 298.025 47.6814 799.737 130.517 PRESSAVG: 48603000 -27.2157 27.8496 -58.276 27.8496 -39.8448 9.63603 -58.276 9.63603 -16.4892 GPRESSAVG: 48603000 -26.8466 24.592 -59.043 29.4159 -40.4538 8.20245 -57.3832 11.1076 -14.7927 TIMING: 48603000 CPU: 96122.9, 0.00976444/step Wall: 96122.9, 0.00976444/step, 3.78915 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48603000 1928.6355 10364.0166 6916.2970 100.0797 -81509.3657 496.5417 0.0000 0.0000 24369.4469 -37334.3483 309.6901 -61703.7953 -37152.8685 307.5580 211.4580 237.0386 349886.3166 -27.8499 -27.3644 PRESSURE: 48603500 272.993 -55.4128 -83.1178 -55.4128 -115.09 -27.7985 -83.1178 -27.7985 57.7283 GPRESSURE: 48603500 232.774 -142.752 -159.901 -62.1249 -208.972 67.9429 100.208 60.9137 176.685 PRESSAVG: 48603500 -23.0174 22.0345 -24.7552 22.0345 29.2713 -25.9483 -24.7552 -25.9483 12.8689 GPRESSAVG: 48603500 -23.0509 22.9683 -24.1919 22.6656 29.5361 -23.5974 -23.8364 -28.7616 12.0387 TIMING: 48603500 CPU: 96127.8, 0.00976796/step Wall: 96127.8, 0.00976796/step, 3.78915 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48603500 1835.3015 10490.6727 6955.0449 96.7186 -81521.5076 558.3579 0.0000 0.0000 24391.8347 -37193.5772 309.9746 -61585.4119 -37013.8476 308.2709 71.8770 66.8293 349990.1137 6.3743 6.1746 PRESSURE: 48604000 -331.186 -193.008 -307.583 -193.008 -435.161 -5.48224 -307.583 -5.48224 -569.824 GPRESSURE: 48604000 -381.034 -231.828 -342.102 -159.709 -334.515 -75.4812 -352.983 -114.431 -603.044 PRESSAVG: 48604000 15.8944 16.9032 -65.9368 16.9032 -30.6688 -14.4009 -65.9368 -14.4009 -23.0564 GPRESSAVG: 48604000 16.8218 18.2687 -66.4238 16.721 -31.0354 -14.3357 -64.5194 -15.3703 -21.2341 TIMING: 48604000 CPU: 96132.7, 0.00980209/step Wall: 96132.7, 0.00980209/step, 3.80103 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48604000 1967.2433 10452.8620 6942.2967 83.8964 -81203.8918 459.4095 0.0000 0.0000 24223.5367 -37074.6472 307.8359 -61298.1839 -36902.1388 308.9323 -445.3902 -439.5308 352138.0105 -12.6103 -11.8159 LDB: ============= START OF LOAD BALANCING ============== 96135.8 LDB: ============== END OF LOAD BALANCING =============== 96135.8 LDB: =============== DONE WITH MIGRATION ================ 96135.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96136.2 LDB: Largest compute 107 load 0.046889 is 14.2% of average load 0.329304 LDB: Average compute 0.012433 is 3.8% of average load 0.329304 LDB: TIME 96136.2 LOAD: AVG 0.329304 MAX 0.360707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96136.2 LOAD: AVG 0.329304 MAX 0.360707 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96136.2 LOAD: AVG 0.329304 MAX 0.348724 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96136.2 LDB: =============== DONE WITH MIGRATION ================ 96136.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48604500 238.946 44.3975 -196.982 44.3975 386.504 -228.002 -196.982 -228.002 76.7805 GPRESSURE: 48604500 179.38 -23.8062 -150.478 -50.1986 453.553 -312.106 -131.41 -56.1216 115.794 PRESSAVG: 48604500 -39.6661 -6.79856 -30.6209 -6.79856 47.1031 7.17181 -30.6209 7.17181 22.0612 GPRESSAVG: 48604500 -38.83 -9.03701 -28.8668 -5.64887 45.1025 6.28037 -33.1851 7.53806 21.796 TIMING: 48604500 CPU: 96137.6, 0.00973795/step Wall: 96137.6, 0.00973795/step, 3.77481 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48604500 1865.5568 10562.3396 6952.7055 93.4882 -81486.6634 541.6406 0.0000 0.0000 24438.0300 -37032.9027 310.5617 -61470.9327 -36859.9106 309.6375 234.0766 249.5755 350899.8265 9.8327 9.3562 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 -517.496 -328.208 -22.4863 -328.208 -24.8397 -70.4287 -22.4863 -70.4287 -64.8009 GPRESSURE: 48605000 -352.582 -85.3184 8.33245 -260.941 -213.194 -107.435 -7.06556 -82.8743 31.2219 PRESSAVG: 48605000 13.1474 47.8124 -3.20171 47.8124 -32.3149 15.4172 -3.20171 15.4172 -18.5153 GPRESSAVG: 48605000 13.5804 46.8011 -4.19058 48.6062 -33.392 16.1484 -1.93207 16.6646 -18.603 TIMING: 48605000 CPU: 96142.5, 0.00984462/step Wall: 96142.5, 0.00984462/step, 3.81479 hours remaining, 3952.265625 MB of memory 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 1913.6901 10578.5791 6931.0231 98.3097 -81343.9263 629.6812 0.0000 0.0000 24218.2837 -36974.3594 307.7691 -61192.6431 -36802.3421 309.8141 -202.3789 -178.1846 350987.5765 -12.5609 -12.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48605000 PRESSURE: 48605500 219.185 -156.045 337.36 -156.045 473.176 -156.876 337.36 -156.876 394.496 GPRESSURE: 48605500 288.678 88.5312 451.554 -302.435 464.551 -132.36 386.164 -75.2722 472.872 PRESSAVG: 48605500 4.09366 10.1255 17.0487 10.1255 14.5389 25.4616 17.0487 25.4616 -20.184 GPRESSAVG: 48605500 3.13604 9.45923 18.9029 9.76475 13.8752 25.6126 17.8403 24.1167 -22.0144 TIMING: 48605500 CPU: 96147.3, 0.0096937/step Wall: 96147.3, 0.0096937/step, 3.75496 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48605500 1908.5069 10430.6272 6942.4393 84.7024 -81215.5299 574.4474 0.0000 0.0000 24521.5580 -36753.2486 311.6232 -61274.8066 -36584.2868 310.4413 362.2858 408.7002 350130.9950 -0.5171 -1.6677 LDB: ============= START OF LOAD BALANCING ============== 96151.4 LDB: ============== END OF LOAD BALANCING =============== 96151.4 LDB: =============== DONE WITH MIGRATION ================ 96151.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96151.8 LDB: Largest compute 2527 load 0.047084 is 14.3% of average load 0.329036 LDB: Average compute 0.012442 is 3.8% of average load 0.329036 LDB: TIME 96151.8 LOAD: AVG 0.329036 MAX 0.351568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96151.8 LOAD: AVG 0.329036 MAX 0.351568 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96151.8 LOAD: AVG 0.329036 MAX 0.348314 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96151.8 LDB: =============== DONE WITH MIGRATION ================ 96151.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48606000 -176.967 -27.0163 -33.8906 -27.0163 35.2102 27.4535 -33.8906 27.4535 -129.06 GPRESSURE: 48606000 -236.573 68.4976 123.587 -1.81875 115.834 94.9024 -123.925 138.571 -53.5507 PRESSAVG: 48606000 -20.0103 24.7895 -8.69888 24.7895 32.0345 44.9022 -8.69888 44.9022 15.7044 GPRESSAVG: 48606000 -19.1611 24.2594 -8.01539 25.7101 33.8829 43.6957 -9.08871 46.478 15.1333 TIMING: 48606000 CPU: 96152.2, 0.00974596/step Wall: 96152.2, 0.00974596/step, 3.77385 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48606000 1892.2326 10336.2599 6903.4164 86.7210 -81226.3486 616.3514 0.0000 0.0000 24532.8367 -36858.5305 311.7665 -61391.3673 -36683.4970 312.0857 -90.2724 -58.0967 350517.3031 9.2429 9.9517 PRESSURE: 48606500 159.451 -185.985 -34.1488 -185.985 -282.392 62.3525 -34.1488 62.3525 632.531 GPRESSURE: 48606500 60.6729 -254.773 -115.61 -24.1817 -73.6454 25.5996 139.881 120.507 605.066 PRESSAVG: 48606500 40.2952 -34.241 23.128 -34.241 -46.5421 13.0896 23.128 13.0896 -8.64198 GPRESSAVG: 48606500 38.9519 -34.4102 23.3582 -35.0118 -48.165 12.0598 23.724 12.8655 -7.98115 TIMING: 48606500 CPU: 96157.1, 0.00975661/step Wall: 96157.1, 0.00975661/step, 3.77662 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48606500 1938.7533 10452.0883 6950.9599 86.7937 -81292.6896 609.9447 0.0000 0.0000 24503.1513 -36750.9984 311.3892 -61254.1497 -36572.1574 311.6047 169.8633 197.3644 350514.2147 -4.9630 -5.7314 PRESSURE: 48607000 209.209 -102.762 -226.735 -102.762 407.398 7.16364 -226.735 7.16364 765.948 GPRESSURE: 48607000 275.068 -185.559 -138.224 -141.199 494.948 242.248 -178.853 -259.522 689.545 PRESSAVG: 48607000 63.787 6.5122 -25.4772 6.5122 -40.6298 66.9358 -25.4772 66.9358 32.2028 GPRESSAVG: 48607000 64.8274 6.24046 -26.808 7.19023 -39.66 68.3288 -24.2059 65.5483 31.9388 TIMING: 48607000 CPU: 96162, 0.00976065/step Wall: 96162, 0.00976065/step, 3.77683 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48607000 1923.0389 10451.8883 6916.4833 86.4511 -81341.9764 809.8094 0.0000 0.0000 24527.7524 -36626.5529 311.7019 -61154.3053 -36445.7614 311.3264 460.8512 486.5202 352059.5522 18.4533 19.0354 LDB: ============= START OF LOAD BALANCING ============== 96167.1 LDB: ============== END OF LOAD BALANCING =============== 96167.1 LDB: =============== DONE WITH MIGRATION ================ 96167.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96167.5 LDB: Largest compute 2527 load 0.044867 is 13.7% of average load 0.328352 LDB: Average compute 0.012439 is 3.8% of average load 0.328352 LDB: TIME 96167.5 LOAD: AVG 0.328352 MAX 0.355922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96167.5 LOAD: AVG 0.328352 MAX 0.355922 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96167.5 LOAD: AVG 0.328352 MAX 0.347447 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96167.5 LDB: =============== DONE WITH MIGRATION ================ 96167.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48607500 -41.1915 427.626 296.816 427.626 437.287 104.166 296.816 104.166 -170.594 GPRESSURE: 48607500 261.296 312.064 231.496 391.257 376.323 172.933 322.286 99.6088 -285.64 PRESSAVG: 48607500 -54.1303 22.5827 1.53784 22.5827 78.7363 51.7393 1.53784 51.7393 -14.3025 GPRESSAVG: 48607500 -54.3062 22.7786 1.29024 20.2951 77.562 50.0797 3.47693 54.0123 -14.5315 TIMING: 48607500 CPU: 96166.8, 0.00973713/step Wall: 96166.8, 0.00973713/step, 3.76638 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48607500 1914.8985 10592.8301 6855.3774 90.1030 -81525.2006 659.9711 0.0000 0.0000 24636.8512 -36775.1693 313.0883 -61412.0206 -36600.1911 311.9488 75.1670 117.3267 350209.0380 3.4345 2.9081 PRESSURE: 48608000 46.1322 33.3915 -98.1433 33.3915 -140.318 -152.068 -98.1433 -152.068 -132.257 GPRESSURE: 48608000 25.3526 -106.878 64.4543 105.754 -82.5626 -155.042 -29.592 -310.812 -124.47 PRESSAVG: 48608000 12.6211 16.7431 21.2187 16.7431 -5.90537 -7.97844 21.2187 -7.97844 -2.44964 GPRESSAVG: 48608000 13.0115 19.6562 22.0957 17.6507 -5.40182 -6.97209 19.7667 -7.67803 -2.36228 TIMING: 48608000 CPU: 96171.7, 0.00970667/step Wall: 96171.7, 0.00970667/step, 3.75324 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48608000 1917.3353 10542.4060 6890.2275 86.6477 -81665.2719 953.3475 0.0000 0.0000 24464.4647 -36810.8432 310.8976 -61275.3079 -36630.8172 311.9270 -75.4809 -60.5600 350969.4461 1.4220 1.7491 PRESSURE: 48608500 37.8294 -20.9835 17.8622 -20.9835 523.841 -33.8413 17.8622 -33.8413 -417.173 GPRESSURE: 48608500 -39.5779 -124.681 118.996 18.1425 570.21 25.2524 144.828 38.6059 -351.526 PRESSAVG: 48608500 16.0809 72.0574 -11.7273 72.0574 43.6482 21.3052 -11.7273 21.3052 0.997799 GPRESSAVG: 48608500 16.7626 70.9089 -12.4016 72.0001 45.4548 21.4527 -12.1411 23.1573 1.02362 TIMING: 48608500 CPU: 96176.5, 0.00968214/step Wall: 96176.5, 0.00968214/step, 3.74242 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48608500 1965.4254 10498.8124 6918.4552 91.2496 -81626.8769 741.2265 0.0000 0.0000 24310.4348 -37101.2730 308.9402 -61411.7078 -36919.2687 311.0580 48.1659 59.7020 350453.2861 20.2423 21.0803 LDB: ============= START OF LOAD BALANCING ============== 96182.6 LDB: ============== END OF LOAD BALANCING =============== 96182.6 LDB: =============== DONE WITH MIGRATION ================ 96182.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96183 LDB: Largest compute 132 load 0.043465 is 13.2% of average load 0.329939 LDB: Average compute 0.012468 is 3.8% of average load 0.329939 LDB: TIME 96183 LOAD: AVG 0.329939 MAX 0.354824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96183 LOAD: AVG 0.329939 MAX 0.354824 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96183 LOAD: AVG 0.329939 MAX 0.349249 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96183 LDB: =============== DONE WITH MIGRATION ================ 96183 Info: useSync: 1 useProxySync: 0 PRESSURE: 48609000 -483.002 81.8637 -69.9908 81.8637 -339.342 153.964 -69.9908 153.964 -89.5366 GPRESSURE: 48609000 -469.627 27.1854 -106.366 131.248 -252.076 236.663 -23.1291 85.6893 -113.889 PRESSAVG: 48609000 -25.6547 47.5474 16.0547 47.5474 1.36325 -22.3628 16.0547 -22.3628 -16.5485 GPRESSAVG: 48609000 -27.0668 48.1923 15.3886 47.9283 0.770451 -21.7154 17.0503 -21.8652 -17.0923 TIMING: 48609000 CPU: 96181.4, 0.00967233/step Wall: 96181.4, 0.00967233/step, 3.73728 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48609000 1893.2770 10532.4663 6968.3638 89.1802 -81417.7360 462.3723 0.0000 0.0000 24246.5895 -37225.4869 308.1288 -61472.0764 -37054.6091 310.2200 -303.9603 -278.5306 350919.8989 -13.6133 -14.4629 PRESSURE: 48609500 -233.444 337.74 -1.31584 337.74 -163.693 387.591 -1.31584 387.591 32.2803 GPRESSURE: 48609500 -183.678 234.429 2.93587 170.924 -54.4039 323.308 195.801 404.193 -104.564 PRESSAVG: 48609500 17.9493 27.9545 40.5019 27.9545 -58.6909 -30.3191 40.5019 -30.3191 41.1843 GPRESSAVG: 48609500 16.594 28.4892 40.6376 28.9258 -59.0314 -31.1551 43.2919 -31.573 41.8133 TIMING: 48609500 CPU: 96186.2, 0.00965889/step Wall: 96186.2, 0.00965889/step, 3.73075 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48609500 1919.3910 10422.1002 6920.7398 91.9689 -81465.1459 596.2372 0.0000 0.0000 24312.2393 -37202.4695 308.9631 -61514.7088 -37028.8138 308.8176 -121.6188 -114.2153 350410.8464 0.1475 -0.2080 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 -37.321 -1.71629 77.1698 -1.71629 -8.69948 -198.647 77.1698 -198.647 533.663 GPRESSURE: 48610000 -26.6247 20.3111 33.8828 -69.2844 -9.74276 -272.644 124.683 -165.698 589.903 PRESSAVG: 48610000 -55.6686 -2.59861 81.9314 -2.59861 46.7402 29.0436 81.9314 29.0436 17.818 GPRESSAVG: 48610000 -55.0919 -2.43165 81.82 -1.42416 45.7929 29.9592 80.138 29.4728 17.5305 TIMING: 48610000 CPU: 96191, 0.00970577/step Wall: 96191, 0.00970577/step, 3.7475 hours remaining, 3952.265625 MB of memory 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 1915.7215 10518.9936 6966.1177 78.9541 -81243.6055 539.5069 0.0000 0.0000 24287.5326 -36936.7791 308.6491 -61224.3117 -36765.6181 309.9827 162.5474 184.5117 350227.5387 2.9632 2.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48610000 PRESSURE: 48610500 56.0111 144.42 -214.358 144.42 116.428 25.565 -214.358 25.565 208.445 GPRESSURE: 48610500 76.6218 216.325 -27.296 43.3632 188.909 28.1656 -232.199 59.9701 177.056 PRESSAVG: 48610500 -16.7978 64.5457 47.4741 64.5457 23.4855 19.7704 47.4741 19.7704 15.2883 GPRESSAVG: 48610500 -16.3469 63.8721 48.077 63.7778 24.7562 18.1867 45.4273 20.4502 15.1869 TIMING: 48610500 CPU: 96195.9, 0.00972106/step Wall: 96195.9, 0.00972106/step, 3.75206 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48610500 1951.0732 10434.7002 6854.9451 89.6392 -81490.3968 699.3632 0.0000 0.0000 24108.4386 -37352.2374 306.3732 -61460.6760 -37179.5922 308.9921 126.9615 147.5289 350911.2875 7.3254 7.8654 LDB: ============= START OF LOAD BALANCING ============== 96198.1 LDB: ============== END OF LOAD BALANCING =============== 96198.1 LDB: =============== DONE WITH MIGRATION ================ 96198.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96198.5 LDB: Largest compute 107 load 0.042818 is 13.0% of average load 0.329715 LDB: Average compute 0.012431 is 3.8% of average load 0.329715 LDB: TIME 96198.5 LOAD: AVG 0.329715 MAX 0.350592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96198.5 LOAD: AVG 0.329715 MAX 0.350592 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96198.5 LOAD: AVG 0.329715 MAX 0.34852 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96198.5 LDB: =============== DONE WITH MIGRATION ================ 96198.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48611000 -75.1591 119.293 17.3345 119.293 -124.89 -189.439 17.3345 -189.439 -347.603 GPRESSURE: 48611000 123.404 76.8327 -143.372 231.271 -132.941 -80.8612 -7.8165 -216.377 -447.939 PRESSAVG: 48611000 -46.3855 33.1552 31.337 33.1552 -16.0819 -39.8036 31.337 -39.8036 -22.4038 GPRESSAVG: 48611000 -46.9016 33.3764 32.6483 33.5418 -14.5825 -40.186 33.3305 -38.2588 -21.4158 TIMING: 48611000 CPU: 96200.8, 0.009778/step Wall: 96200.8, 0.009778/step, 3.77268 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48611000 1916.4750 10506.1029 6945.7344 89.1665 -81209.8882 406.3805 0.0000 0.0000 24128.0838 -37217.9451 306.6228 -61346.0289 -37039.5273 308.4240 -182.5509 -152.4922 351238.8384 -28.2904 -27.6333 PRESSURE: 48611500 -87.6157 -256.095 -176.565 -256.095 -227.151 295.926 -176.565 295.926 -23.571 GPRESSURE: 48611500 -142.469 -234.939 -179.362 -176.632 -249.762 103.745 -239.027 339.04 38.6418 PRESSAVG: 48611500 68.4889 70.9433 4.27397 70.9433 -24.3211 13.3127 4.27397 13.3127 -5.49756 GPRESSAVG: 48611500 68.331 72.5476 2.86774 69.5062 -24.9567 14.1347 4.04057 14.3307 -5.41473 TIMING: 48611500 CPU: 96205.7, 0.00973934/step Wall: 96205.7, 0.00973934/step, 3.75641 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48611500 1876.3235 10547.7120 6883.9247 102.7322 -81421.8425 528.6253 0.0000 0.0000 24303.6062 -37178.9186 308.8534 -61482.5248 -37006.0538 309.0066 -112.7791 -117.8631 350942.9048 12.8901 12.6532 PRESSURE: 48612000 -433.036 29.1602 -117.724 29.1602 -199.486 -66.9924 -117.724 -66.9924 126.207 GPRESSURE: 48612000 -426.983 -169.058 105.196 188.833 -194.438 15.3171 -195.979 -305.57 147.017 PRESSAVG: 48612000 58.673 41.6975 -24.7199 41.6975 -64.9149 24.9484 -24.7199 24.9484 49.4483 GPRESSAVG: 48612000 58.3401 40.7162 -24.2689 42.549 -65.0298 23.6883 -24.6287 22.9162 48.2313 TIMING: 48612000 CPU: 96210.6, 0.00980573/step Wall: 96210.6, 0.00980573/step, 3.78066 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48612000 1911.7332 10405.4698 6890.8559 105.7012 -81378.4516 579.7226 0.0000 0.0000 24364.0196 -37120.9494 309.6211 -61484.9690 -36954.6417 309.8363 -168.7718 -158.1348 350070.0373 14.4021 13.8472 LDB: ============= START OF LOAD BALANCING ============== 96213.7 LDB: ============== END OF LOAD BALANCING =============== 96213.7 LDB: =============== DONE WITH MIGRATION ================ 96213.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96214.1 LDB: Largest compute 107 load 0.045862 is 13.9% of average load 0.329207 LDB: Average compute 0.012431 is 3.8% of average load 0.329207 LDB: TIME 96214.1 LOAD: AVG 0.329207 MAX 0.354976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96214.1 LOAD: AVG 0.329207 MAX 0.354976 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96214.1 LOAD: AVG 0.329207 MAX 0.348739 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96214.1 LDB: =============== DONE WITH MIGRATION ================ 96214.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48612500 -186.671 -112.381 -473.315 -112.381 -333.592 -361.58 -473.315 -361.58 65.0232 GPRESSURE: 48612500 -139.568 -27.7251 -408.693 -108.525 -473.41 -499.973 -294.585 -298.202 146.362 PRESSAVG: 48612500 -37.5762 16.1188 -0.370399 16.1188 -13.9427 -48.9296 -0.370399 -48.9296 -8.61995 GPRESSAVG: 48612500 -37.3194 15.5003 -0.287425 15.5676 -12.1702 -49.409 -0.0650423 -46.6723 -7.97006 TIMING: 48612500 CPU: 96215.4, 0.00975282/step Wall: 96215.4, 0.00975282/step, 3.7589 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48612500 1917.3579 10376.9218 6863.4212 86.1061 -81502.4367 515.3077 0.0000 0.0000 24540.7314 -37202.5906 311.8668 -61743.3220 -37027.5525 308.7135 -151.7467 -155.5386 351126.9119 -20.0463 -19.1532 PRESSURE: 48613000 58.6527 143.898 -24.4988 143.898 85.777 -75.3568 -24.4988 -75.3568 -26.8591 GPRESSURE: 48613000 156.14 -3.2557 18.3551 179.612 33.2537 19.74 -21.8516 -7.92722 -37.2468 PRESSAVG: 48613000 -7.55477 78.236 21.9012 78.236 126.328 -59.1648 21.9012 -59.1648 22.6417 GPRESSAVG: 48613000 -5.93683 78.7837 20.9438 77.7586 126.094 -58.7729 19.5783 -59.9802 23.2051 TIMING: 48613000 CPU: 96220.3, 0.00977865/step Wall: 96220.3, 0.00977865/step, 3.7675 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48613000 1952.5339 10304.0836 6931.1174 92.7943 -81646.8482 877.8012 0.0000 0.0000 24419.7022 -37068.8157 310.3288 -61488.5179 -36891.7010 309.5001 39.1902 50.7157 349608.2046 47.1384 47.7874 PRESSURE: 48613500 20.7706 -22.6823 -1.38519 -22.6823 -832.354 342.834 -1.38519 342.834 53.0345 GPRESSURE: 48613500 -101.615 5.21898 55.2872 -43.9061 -640.618 317.768 -11.1043 169.231 50.9514 PRESSAVG: 48613500 -20.7677 38.9558 34.0339 38.9558 60.4118 38.5464 34.0339 38.5464 7.2894 GPRESSAVG: 48613500 -20.6656 40.1272 34.1169 39.3378 58.4204 39.4745 33.6128 40.1253 8.10615 TIMING: 48613500 CPU: 96225.2, 0.00975198/step Wall: 96225.2, 0.00975198/step, 3.75587 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48613500 1963.9967 10451.8422 6880.8371 100.2823 -81705.5911 782.5691 0.0000 0.0000 24417.9076 -37108.1560 310.3059 -61526.0637 -36927.7961 310.0583 -252.8495 -230.4271 351044.3267 15.6445 15.2870 LDB: ============= START OF LOAD BALANCING ============== 96229.3 LDB: ============== END OF LOAD BALANCING =============== 96229.3 LDB: =============== DONE WITH MIGRATION ================ 96229.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96229.7 LDB: Largest compute 107 load 0.045102 is 13.7% of average load 0.329157 LDB: Average compute 0.012397 is 3.8% of average load 0.329157 LDB: TIME 96229.7 LOAD: AVG 0.329157 MAX 0.355294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96229.7 LOAD: AVG 0.329157 MAX 0.355294 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96229.7 LOAD: AVG 0.329157 MAX 0.348665 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96229.7 LDB: =============== DONE WITH MIGRATION ================ 96229.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48614000 -579.578 -282.962 102.747 -282.962 405.375 248.47 102.747 248.47 50.2764 GPRESSURE: 48614000 -525.721 -232.496 31.1487 -261.534 361.866 255.951 176.38 207.4 120.378 PRESSAVG: 48614000 -96.0278 -36.8093 43.8571 -36.8093 43.1017 -5.30668 43.8571 -5.30668 13.1817 GPRESSAVG: 48614000 -94.8948 -37.5709 44.2474 -37.2908 42.3031 -7.09901 44.1046 -6.59154 12.2681 TIMING: 48614000 CPU: 96230.1, 0.00980016/step Wall: 96230.1, 0.00980016/step, 3.77306 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48614000 1926.0773 10298.0166 6862.7380 105.2361 -81430.5969 794.1108 0.0000 0.0000 24429.9996 -37014.4185 310.4596 -61444.4181 -36832.3758 309.5561 -41.3088 -14.4924 351269.0104 -13.2481 -13.4412 PRESSURE: 48614500 -86.4816 9.45014 -99.8392 9.45014 -436.917 83.8231 -99.8392 83.8231 337.974 GPRESSURE: 48614500 -44.3712 -37.7559 -171.547 114.365 -438.425 226.088 -139.916 70.9195 302.333 PRESSAVG: 48614500 -25.9942 23.3874 46.1458 23.3874 -10.383 -1.23189 46.1458 -1.23189 -23.7072 GPRESSAVG: 48614500 -26.1495 24.2166 47.6557 25.0462 -9.62571 -0.133753 45.1728 2.87103 -22.1244 TIMING: 48614500 CPU: 96234.9, 0.00968725/step Wall: 96234.9, 0.00968725/step, 3.72825 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48614500 1905.0490 10501.3722 6923.0611 85.6707 -81576.3087 830.5631 0.0000 0.0000 24421.1800 -36909.4125 310.3475 -61330.5926 -36727.8553 309.9468 -61.8082 -60.1543 352303.2976 -20.0281 -19.2999 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 -607.064 -129.169 274.723 -129.169 88.3362 -144.026 274.723 -144.026 11.4964 GPRESSURE: 48615000 -419.88 -150 501.976 -74.4153 -9.61205 -86.5357 227.184 -152.503 -38.9505 PRESSAVG: 48615000 -62.0818 58.391 12.6846 58.391 9.61255 37.4733 12.6846 37.4733 9.27505 GPRESSAVG: 48615000 -60.4777 59.0246 12.5385 57.1388 7.67635 37.156 12.6372 37.664 8.46231 TIMING: 48615000 CPU: 96239.8, 0.00974875/step Wall: 96239.8, 0.00974875/step, 3.75056 hours remaining, 3952.265625 MB of memory 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 1824.0931 10538.0816 6876.0492 103.6088 -81123.3542 632.1325 0.0000 0.0000 24217.8843 -36931.5048 307.7640 -61149.3891 -36757.2546 309.8019 -169.0772 -156.1474 352515.8774 -14.3981 -14.7797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48615000 LDB: ============= START OF LOAD BALANCING ============== 96244.9 LDB: ============== END OF LOAD BALANCING =============== 96244.9 LDB: =============== DONE WITH MIGRATION ================ 96244.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96245.3 LDB: Largest compute 2523 load 0.044160 is 13.4% of average load 0.330383 LDB: Average compute 0.012368 is 3.7% of average load 0.330383 LDB: TIME 96245.3 LOAD: AVG 0.330383 MAX 0.352363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96245.3 LOAD: AVG 0.330383 MAX 0.352363 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96245.3 LOAD: AVG 0.330383 MAX 0.34745 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96245.3 LDB: =============== DONE WITH MIGRATION ================ 96245.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48615500 300.083 -85.0867 -177.441 -85.0867 -39.5411 126.666 -177.441 126.666 -123.911 GPRESSURE: 48615500 401.208 53.5752 -201.807 109.377 -24.4079 -166.935 -33.0211 258.426 -153.474 PRESSAVG: 48615500 -91.3214 3.41988 16.5698 3.41988 7.04091 29.7835 16.5698 29.7835 -6.33449 GPRESSAVG: 48615500 -91.462 3.23204 17.706 1.64058 10.0374 28.6572 16.3337 30.7074 -5.88561 TIMING: 48615500 CPU: 96244.7, 0.00967851/step Wall: 96244.7, 0.00967851/step, 3.72219 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48615500 1910.5650 10542.5755 6915.8844 87.3548 -81366.4941 738.7948 0.0000 0.0000 24509.3643 -36661.9553 311.4682 -61171.3196 -36491.0689 310.0014 45.5434 74.4420 352138.9071 -30.2050 -29.1034 PRESSURE: 48616000 -426.442 -3.67498 107.016 -3.67498 -497.53 -208.04 107.016 -208.04 -12.3082 GPRESSURE: 48616000 -399.994 42.7293 -41.8021 -90.1039 -456.841 -134.631 -18.8757 -20.431 7.4963 PRESSAVG: 48616000 -36.942 26.1446 56.134 26.1446 92.8383 10.7888 56.134 10.7888 17.1622 GPRESSAVG: 48616000 -36.2646 27.2506 56.2855 27.001 92.8647 9.54725 55.2977 11.635 17.4041 TIMING: 48616000 CPU: 96249.5, 0.00973024/step Wall: 96249.5, 0.00973024/step, 3.74074 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48616000 1945.1448 10533.4213 6893.5842 80.5344 -81215.9609 390.7413 0.0000 0.0000 24509.3836 -36863.1513 311.4684 -61372.5349 -36678.1928 311.2270 -312.0933 -283.1130 350436.0632 24.3528 24.6681 PRESSURE: 48616500 101.812 170.474 -264.868 170.474 95.4917 -82.3029 -264.868 -82.3029 -66.63 GPRESSURE: 48616500 183.899 -99.1074 -177.64 173.05 122.463 -6.52848 -456.587 46.2679 -121.512 PRESSAVG: 48616500 -89.4795 27.9163 31.275 27.9163 4.13747 -32.7856 31.275 -32.7856 1.1778 GPRESSAVG: 48616500 -90.0412 25.7744 29.6974 29.6619 5.1627 -31.1912 29.8782 -31.7191 0.295546 TIMING: 48616500 CPU: 96254.4, 0.00975513/step Wall: 96254.4, 0.00975512/step, 3.74895 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48616500 1900.4592 10456.2470 6911.2287 89.8256 -81713.1209 683.6559 0.0000 0.0000 24503.9249 -37167.7796 311.3991 -61671.7045 -36987.2653 310.7086 43.5578 61.6168 349813.3344 -28.0547 -28.1943 LDB: ============= START OF LOAD BALANCING ============== 96260.5 LDB: ============== END OF LOAD BALANCING =============== 96260.5 LDB: =============== DONE WITH MIGRATION ================ 96260.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96260.9 LDB: Largest compute 2527 load 0.043211 is 13.2% of average load 0.328243 LDB: Average compute 0.012426 is 3.8% of average load 0.328243 LDB: TIME 96260.9 LOAD: AVG 0.328243 MAX 0.350304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96260.9 LOAD: AVG 0.328243 MAX 0.350304 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96260.9 LOAD: AVG 0.328243 MAX 0.347513 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96260.9 LDB: =============== DONE WITH MIGRATION ================ 96260.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48617000 -612.673 258.982 -55.7408 258.982 -80.6948 6.50966 -55.7408 6.50966 304.185 GPRESSURE: 48617000 -562.8 213.281 -85.6356 167.43 9.83951 -35.0373 -116.942 -59.5749 249.88 PRESSAVG: 48617000 -101.464 19.5158 -36.0251 19.5158 64.2265 -43.9423 -36.0251 -43.9423 23.949 GPRESSAVG: 48617000 -100.363 20.1534 -36.0818 20.0528 65.3687 -44.2204 -35.5392 -44.331 23.2921 TIMING: 48617000 CPU: 96259.3, 0.00972452/step Wall: 96259.3, 0.00972452/step, 3.73584 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48617000 1891.0311 10410.1138 6881.4075 98.4688 -81073.3803 612.1139 0.0000 0.0000 24221.8381 -36958.4071 307.8143 -61180.2452 -36782.1000 309.7709 -129.7274 -101.0270 352134.8017 -4.4297 -3.9009 PRESSURE: 48617500 62.7324 -97.3933 -49.6926 -97.3933 454.212 19.4636 -49.6926 19.4636 859.674 GPRESSURE: 48617500 268.765 22.0072 -51.1926 -101.513 387.857 -16.1116 49.6715 42.6488 767.153 PRESSAVG: 48617500 -60.7548 53.2282 6.80101 53.2282 62.0857 21.4671 6.80101 21.4671 17.0708 GPRESSAVG: 48617500 -62.308 53.9254 6.43734 51.8062 60.9206 20.5071 4.57838 20.6744 16.204 TIMING: 48617500 CPU: 96264.1, 0.00965899/step Wall: 96264.1, 0.00965899/step, 3.70932 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48617500 1924.9685 10407.3606 6908.6545 93.7797 -81838.9315 963.1834 0.0000 0.0000 24439.7833 -37101.2015 310.5839 -61540.9848 -36923.6635 309.7961 458.8727 474.5918 349885.6141 6.1339 4.9389 PRESSURE: 48618000 -388.586 226.616 104.15 226.616 735.342 481.936 104.15 481.936 143.722 GPRESSURE: 48618000 -284.762 121.956 39.5846 175.045 643.698 414.634 319.263 449.822 185.123 PRESSAVG: 48618000 47.9152 87.9864 60.2065 87.9864 -8.37419 2.1505 60.2065 2.1505 3.0299 GPRESSAVG: 48618000 48.3414 89.0923 61.8803 90.4211 -9.57998 3.72018 57.8541 0.727369 2.0908 TIMING: 48618000 CPU: 96269, 0.00976797/step Wall: 96269, 0.00976798/step, 3.74982 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48618000 1944.0008 10440.8267 6930.2074 98.5462 -81837.1701 886.9692 0.0000 0.0000 24214.5446 -37322.0751 307.7216 -61536.6197 -37156.8630 308.9758 163.4929 181.3532 350063.9473 14.1903 13.6174 PRESSURE: 48618500 41.4507 -120.197 -154.648 -120.197 686.089 82.3216 -154.648 82.3216 121.846 GPRESSURE: 48618500 55.1586 -120.588 -126.17 -16.0882 704.056 23.2963 37.0797 -34.995 145.47 PRESSAVG: 48618500 -51.9057 58.7083 -19.2177 58.7083 21.0252 -2.73794 -19.2177 -2.73794 -4.24447 GPRESSAVG: 48618500 -52.8605 58.4911 -18.7596 59.8676 21.4386 -2.8908 -17.062 -3.34384 -3.52824 TIMING: 48618500 CPU: 96273.8, 0.00974446/step Wall: 96273.8, 0.00974446/step, 3.73944 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48618500 1902.9585 10496.5618 6919.4911 97.5535 -81832.0716 970.4929 0.0000 0.0000 24243.6578 -37201.3559 308.0916 -61445.0137 -37020.4328 308.3467 283.1288 301.5613 351686.8280 -11.7083 -11.6500 LDB: ============= START OF LOAD BALANCING ============== 96276 LDB: ============== END OF LOAD BALANCING =============== 96276 LDB: =============== DONE WITH MIGRATION ================ 96276 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96276.4 LDB: Largest compute 2620 load 0.040976 is 12.5% of average load 0.328774 LDB: Average compute 0.012378 is 3.8% of average load 0.328774 LDB: TIME 96276.4 LOAD: AVG 0.328774 MAX 0.35281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96276.4 LOAD: AVG 0.328774 MAX 0.35281 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96276.4 LOAD: AVG 0.328774 MAX 0.3481 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96276.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96276.4 PRESSURE: 48619000 -367.772 -218.444 -246.843 -218.444 244.657 -15.972 -246.843 -15.972 398.784 GPRESSURE: 48619000 -310.605 -217.625 -112.02 -118.616 328.643 54.0942 -100.953 -52.2095 293.908 PRESSAVG: 48619000 -19.5353 35.4025 -18.6246 35.4025 -51.3866 52.1561 -18.6246 52.1561 -3.32536 GPRESSAVG: 48619000 -21.0981 33.5504 -19.3338 35.2505 -50.0497 50.0097 -18.8126 54.5095 -2.63247 TIMING: 48619000 CPU: 96278.7, 0.00976954/step Wall: 96278.7, 0.00976954/step, 3.7477 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48619000 1902.7727 10449.3303 6880.5439 82.4067 -81277.2581 684.9510 0.0000 0.0000 24417.3240 -36859.9295 310.2985 -61277.2535 -36676.3203 309.6408 91.8894 103.9820 350075.1750 -24.7491 -24.5934 PRESSURE: 48619500 -34.2815 88.0403 134.921 88.0403 -258.982 26.7928 134.921 26.7928 -607.938 GPRESSURE: 48619500 -62.1755 228.992 133.144 266.816 -165.178 102.434 87.0416 -119.93 -569.642 PRESSAVG: 48619500 -67.8593 32.5546 25.2682 32.5546 84.5861 33.2893 25.2682 33.2893 12.8943 GPRESSAVG: 48619500 -68.8239 33.6507 25.1343 33.6548 85.5535 34.5244 24.2335 31.6726 12.0359 TIMING: 48619500 CPU: 96283.6, 0.00977513/step Wall: 96283.6, 0.00977513/step, 3.74849 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48619500 1940.1975 10610.5576 6920.9009 94.1570 -81046.0507 549.8214 0.0000 0.0000 24462.3808 -36468.0355 310.8711 -60930.4163 -36301.5261 311.5617 -300.4004 -265.6651 352487.0929 9.8737 9.5885 WRITING COORDINATES TO DCD FILE AT STEP 48620000 WRITING COORDINATES TO RESTART FILE AT STEP 48620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48620000 467.551 166.779 -344.73 166.779 -421.624 -344.413 -344.73 -344.413 400.433 GPRESSURE: 48620000 464.545 65.8545 -333.914 -49.8298 -397.157 -138.719 -81.2677 -545.229 481.698 PRESSAVG: 48620000 -35.7587 -22.7919 -4.84572 -22.7919 -8.56334 37.6536 -4.84572 37.6536 7.12288 GPRESSAVG: 48620000 -36.1862 -25.2922 -7.07052 -25.2756 -7.99436 38.6303 -3.2531 36.8228 6.44965 TIMING: 48620000 CPU: 96288.4, 0.00965776/step Wall: 96288.4, 0.00965776/step, 3.70214 hours remaining, 3952.265625 MB of memory 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 1860.4592 10567.3428 6868.1455 84.2540 -81255.9761 706.2190 0.0000 0.0000 24753.6966 -36415.8591 314.5732 -61169.5557 -36226.7543 313.3924 148.7865 183.0286 352056.8111 -12.3997 -12.5770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48620000 LDB: ============= START OF LOAD BALANCING ============== 96291.6 LDB: ============== END OF LOAD BALANCING =============== 96291.6 LDB: =============== DONE WITH MIGRATION ================ 96291.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96292 LDB: Largest compute 2613 load 0.045201 is 13.7% of average load 0.329759 LDB: Average compute 0.012396 is 3.8% of average load 0.329759 LDB: TIME 96292 LOAD: AVG 0.329759 MAX 0.351246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96292 LOAD: AVG 0.329759 MAX 0.351246 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96292 LOAD: AVG 0.329759 MAX 0.34926 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96292 LDB: =============== DONE WITH MIGRATION ================ 96292 Info: useSync: 1 useProxySync: 0 PRESSURE: 48620500 166.076 -227.715 -574.863 -227.715 -35.5523 146.36 -574.863 146.36 -79.6461 GPRESSURE: 48620500 70.73 -148.941 -470.656 -325.319 137.516 197.031 -552.649 128.77 -108.076 PRESSAVG: 48620500 -56.0112 -15.9112 -57.988 -15.9112 43.797 -11.4041 -57.988 -11.4041 3.33059 GPRESSAVG: 48620500 -56.1878 -16.942 -55.3914 -15.2117 43.6444 -12.9104 -58.0334 -9.57971 2.22605 TIMING: 48620500 CPU: 96293.3, 0.00975022/step Wall: 96293.3, 0.00975022/step, 3.73623 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48620500 1915.2203 10422.9175 6875.4192 91.8644 -81196.5488 581.7756 0.0000 0.0000 24511.0528 -36798.2990 311.4896 -61309.3518 -36625.6183 311.5528 16.9591 33.3899 350007.9520 -2.9612 -3.4391 PRESSURE: 48621000 -140.33 48.7676 187.659 48.7676 402.367 256.581 187.659 256.581 -821.014 GPRESSURE: 48621000 -118.447 -4.9641 243.912 105.675 306.269 74.6563 167.968 242.995 -686.415 PRESSAVG: 48621000 -33.3313 2.96162 -2.19176 2.96162 40.1066 18.801 -2.19176 18.801 29.48 GPRESSAVG: 48621000 -32.9174 3.98529 -2.73447 3.45723 40.8376 17.9502 -2.03595 19.7348 29.1917 TIMING: 48621000 CPU: 96298.2, 0.00973912/step Wall: 96298.2, 0.00973912/step, 3.73062 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48621000 1922.2377 10429.1821 6887.6526 92.9598 -81118.7857 497.5363 0.0000 0.0000 24178.6354 -37110.5818 307.2652 -61289.2172 -36950.0741 309.9703 -186.3253 -166.1973 352111.3723 12.0851 12.3707 PRESSURE: 48621500 335.67 170.081 105.793 170.081 -169.565 244.033 105.793 244.033 676.666 GPRESSURE: 48621500 333.231 87.2203 88.154 127.888 -102.063 186.524 154.228 135.821 729.29 PRESSAVG: 48621500 -60.3906 32.3441 34.6612 32.3441 90.5657 3.05274 34.6612 3.05274 2.95367 GPRESSAVG: 48621500 -61.3926 30.5196 34.1847 31.8458 90.7887 5.89803 34.0675 2.28255 3.52674 TIMING: 48621500 CPU: 96303.1, 0.00974801/step Wall: 96303.1, 0.00974801/step, 3.73267 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48621500 1855.4513 10465.2645 6877.9072 79.4410 -81232.0758 619.0894 0.0000 0.0000 24614.9130 -36720.0093 312.8095 -61334.9223 -36533.6383 310.2467 280.9236 320.1525 351133.8982 11.0429 10.9743 LDB: ============= START OF LOAD BALANCING ============== 96307.2 LDB: ============== END OF LOAD BALANCING =============== 96307.2 LDB: =============== DONE WITH MIGRATION ================ 96307.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96307.6 LDB: Largest compute 2614 load 0.042632 is 13.0% of average load 0.329008 LDB: Average compute 0.012366 is 3.8% of average load 0.329008 LDB: TIME 96307.6 LOAD: AVG 0.329008 MAX 0.356647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96307.6 LOAD: AVG 0.329008 MAX 0.356647 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96307.6 LOAD: AVG 0.329008 MAX 0.348017 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96307.6 LDB: =============== DONE WITH MIGRATION ================ 96307.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48622000 271.536 -119.847 -438.02 -119.847 704.636 171.458 -438.02 171.458 19.5454 GPRESSURE: 48622000 269.785 159.143 -535.901 53.5702 676.831 138.318 -373.04 186.18 65.29 PRESSAVG: 48622000 -68.6162 46.0784 17.9724 46.0784 65.1189 13.6519 17.9724 13.6519 -14.9793 GPRESSAVG: 48622000 -67.4447 46.3536 17.9623 45.9438 64.8679 11.1677 19.1136 14.4345 -15.9584 TIMING: 48622000 CPU: 96307.9, 0.00966623/step Wall: 96307.9, 0.00966623/step, 3.70002 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48622000 1928.4144 10331.8177 6904.1018 98.0652 -81213.1131 575.2811 0.0000 0.0000 24631.9362 -36743.4967 313.0259 -61375.4329 -36566.9440 311.5915 331.9057 337.3018 350212.6530 -6.1589 -6.1784 PRESSURE: 48622500 -304.333 -80 264.41 -80 -162.702 -283.077 264.41 -283.077 105.617 GPRESSURE: 48622500 -168.208 -60.3985 227.864 33.6082 -201.473 -405.867 7.84425 -293.455 73.5857 PRESSAVG: 48622500 -39.5604 61.6951 20.6001 61.6951 47.5345 39.8285 20.6001 39.8285 24.4057 GPRESSAVG: 48622500 -41.3088 62.2789 19.3373 61.6366 46.1955 40.2795 19.4991 40.2942 25.6194 TIMING: 48622500 CPU: 96312.8, 0.00974669/step Wall: 96312.8, 0.00974669/step, 3.72946 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48622500 1904.4265 10607.4808 6898.1583 86.5764 -81368.1213 680.0722 0.0000 0.0000 24475.3395 -36716.0677 311.0358 -61191.4072 -36544.7433 310.9573 -120.4724 -98.6986 352844.5163 10.7933 10.1687 PRESSURE: 48623000 492.503 -296.847 360.112 -296.847 -323.415 -44.4421 360.112 -44.4421 218.675 GPRESSURE: 48623000 439.598 -294.353 521.552 -121.033 -140.947 -35.3144 260.905 -60.2971 199.305 PRESSAVG: 48623000 -35.0985 54.3473 79.2023 54.3473 6.7897 12.8541 79.2023 12.8541 -5.99054 GPRESSAVG: 48623000 -34.5339 52.1798 80.6349 53.2494 6.14863 12.5756 78.8133 10.1532 -5.41688 TIMING: 48623000 CPU: 96317.6, 0.00971146/step Wall: 96317.6, 0.00971146/step, 3.71463 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48623000 1865.3257 10605.6177 6885.1513 99.4542 -81250.2945 637.7780 0.0000 0.0000 24410.8577 -36746.1100 310.2164 -61156.9677 -36567.2383 310.8645 129.2545 165.9854 351472.7393 -11.4331 -11.2674 LDB: ============= START OF LOAD BALANCING ============== 96322.7 LDB: ============== END OF LOAD BALANCING =============== 96322.7 LDB: =============== DONE WITH MIGRATION ================ 96322.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96323.1 LDB: Largest compute 2613 load 0.043924 is 13.4% of average load 0.328901 LDB: Average compute 0.012432 is 3.8% of average load 0.328901 LDB: TIME 96323.1 LOAD: AVG 0.328901 MAX 0.352958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96323.1 LOAD: AVG 0.328901 MAX 0.352958 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96323.1 LOAD: AVG 0.328901 MAX 0.34817 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96323.1 LDB: =============== DONE WITH MIGRATION ================ 96323.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48623500 -517.356 111.487 101.503 111.487 -102.407 -41.0925 101.503 -41.0925 29.2689 GPRESSURE: 48623500 -505.885 263.261 111.281 49.0629 -10.323 8.77339 -193.753 -199.641 -63.7671 PRESSAVG: 48623500 -33.8974 34.3111 64.6753 34.3111 31.3476 40.806 64.6753 40.806 -1.25226 GPRESSAVG: 48623500 -32.9491 32.7829 62.4688 35.4555 30.9215 39.2501 66.1442 41.9221 0.055642 TIMING: 48623500 CPU: 96322.5, 0.00973995/step Wall: 96322.5, 0.00973995/step, 3.72418 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48623500 1912.4675 10542.9070 6956.5431 87.6857 -81251.1994 604.0486 0.0000 0.0000 24513.1755 -36634.3718 311.5166 -61147.5473 -36456.5148 311.2957 -196.8313 -193.3250 352144.0846 -1.2674 -0.6573 PRESSURE: 48624000 -529.213 306.412 -45.6177 306.412 -687.692 -85.9757 -45.6177 -85.9757 -713.67 GPRESSURE: 48624000 -585.858 229.315 -124.646 231.04 -709.001 -132.18 -54.0928 53.0092 -525.63 PRESSAVG: 48624000 -2.73888 -21.9706 28.5509 -21.9706 34.4372 72.8596 28.5509 72.8596 -6.38467 GPRESSAVG: 48624000 -3.15367 -22.4588 30.178 -23.0802 34.0927 72.5325 27.2752 72.8536 -7.64903 TIMING: 48624000 CPU: 96327.4, 0.00976748/step Wall: 96327.4, 0.00976748/step, 3.73335 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48624000 1933.1731 10522.3757 6920.2885 87.9805 -81218.5697 475.6324 0.0000 0.0000 24516.6360 -36762.4835 311.5606 -61279.1195 -36588.7806 311.7016 -643.5252 -606.8298 351228.4004 8.4379 7.7633 PRESSURE: 48624500 53.5635 -28.6467 -87.0728 -28.6467 -167.073 -144.404 -87.0728 -144.404 -162.724 GPRESSURE: 48624500 -39.425 54.2625 -43.338 -32.9634 -159.028 -140.766 -57.0515 -147.186 -32.4388 PRESSAVG: 48624500 -86.1102 22.1158 -11.2514 22.1158 87.315 -18.7745 -11.2514 -18.7745 -1.12172 GPRESSAVG: 48624500 -84.2565 23.0731 -9.73137 24.6423 88.2241 -18.3923 -11.1233 -18.9979 -1.43666 TIMING: 48624500 CPU: 96332.2, 0.00965941/step Wall: 96332.2, 0.00965941/step, 3.6907 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48624500 1908.8009 10459.9879 6939.7156 78.9803 -81195.6067 548.8303 0.0000 0.0000 24497.0814 -36762.2101 311.3121 -61259.2916 -36572.7420 311.7483 -92.0778 -76.9640 351297.8140 0.0277 0.8437 LDB: ============= START OF LOAD BALANCING ============== 96338.3 LDB: ============== END OF LOAD BALANCING =============== 96338.3 LDB: =============== DONE WITH MIGRATION ================ 96338.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96338.6 LDB: Largest compute 2527 load 0.044418 is 13.5% of average load 0.329872 LDB: Average compute 0.012432 is 3.8% of average load 0.329872 LDB: TIME 96338.7 LOAD: AVG 0.329872 MAX 0.35186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96338.7 LOAD: AVG 0.329872 MAX 0.35186 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96338.7 LOAD: AVG 0.329872 MAX 0.34949 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96338.7 LDB: =============== DONE WITH MIGRATION ================ 96338.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48625000 -453.182 -358.515 -271.549 -358.515 371.59 -271.363 -271.549 -271.363 -415.345 GPRESSURE: 48625000 -447.697 -222.036 -118.287 -360.142 360.69 -195.811 -164.401 -220.177 -291.728 PRESSAVG: 48625000 -61.7651 25.3667 50.3394 25.3667 18.0444 -10.4627 50.3394 -10.4627 -3.33406 GPRESSAVG: 48625000 -60.9932 26.4978 50.6202 25.9971 17.5181 -11.14 49.7763 -10.7202 -3.77063 TIMING: 48625000 CPU: 96337.1, 0.00968454/step Wall: 96337.1, 0.00968454/step, 3.69895 hours remaining, 3952.265625 MB of memory 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 1925.5670 10497.1637 6909.7426 87.6018 -81346.9318 700.4117 0.0000 0.0000 24512.6760 -36713.7689 311.5103 -61226.4449 -36536.0197 310.9865 -165.6457 -126.2449 352183.1754 -15.6849 -15.7486 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 455.333 -66.8127 -12.7945 -66.8127 -370.003 106.06 -12.7945 106.06 84.8243 GPRESSURE: 48625500 393.98 -42.7997 -7.4569 -99.0535 -345.009 109.225 -35.2853 161.86 192.663 PRESSAVG: 48625500 -81.5173 42.8687 52.3836 42.8687 95.7444 -0.222451 52.3836 -0.222451 -7.39123 GPRESSAVG: 48625500 -81.4749 42.8457 51.5562 42.2298 95.1178 -0.417386 52.9087 0.936868 -6.35009 TIMING: 48625500 CPU: 96341.9, 0.0097435/step Wall: 96341.9, 0.0097435/step, 3.72012 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48625500 1882.1657 10502.0181 6881.1249 82.3805 -81514.9793 813.7976 0.0000 0.0000 24602.4911 -36751.0014 312.6517 -61353.4925 -36568.1139 311.3298 56.7180 80.5448 351617.4050 2.2786 2.4309 PRESSURE: 48626000 -514.105 -63.4879 -146.114 -63.4879 48.3669 -117.1 -146.114 -117.1 -221.09 GPRESSURE: 48626000 -404.948 -81.2007 -303.56 -227.546 113.562 5.26173 -259.344 -153.109 -404.39 PRESSAVG: 48626000 -32.3113 96.4133 -19.0255 96.4133 58.7833 40.5743 -19.0255 40.5743 -12.5953 GPRESSAVG: 48626000 -32.2675 98.5657 -17.9542 97.5792 57.9589 38.6416 -19.2838 42.1092 -12.6496 TIMING: 48626000 CPU: 96346.8, 0.00970693/step Wall: 96346.8, 0.00970693/step, 3.70481 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48626000 1946.4580 10537.2022 6904.5511 95.4759 -81463.6851 689.0100 0.0000 0.0000 24536.3982 -36754.5897 311.8117 -61290.9879 -36574.4820 311.0147 -228.9427 -231.9255 351508.3066 4.6255 4.3473 PRESSURE: 48626500 -412.39 288.796 -132.992 288.796 -136.541 91.4347 -132.992 91.4347 13.1624 GPRESSURE: 48626500 -519.954 233.845 -125.183 160.674 -94.5079 3.0453 -164.545 81.3839 106.867 PRESSAVG: 48626500 -81.2759 56.0493 19.5332 56.0493 68.5864 -24.0532 19.5332 -24.0532 14.0362 GPRESSAVG: 48626500 -81.9966 54.3542 19.4995 56.0085 67.775 -23.9927 20.5706 -24.5692 13.7318 TIMING: 48626500 CPU: 96351.6, 0.0097347/step Wall: 96351.6, 0.00973469/step, 3.71406 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48626500 1911.5606 10458.2265 6891.6089 100.5450 -81261.1258 576.1572 0.0000 0.0000 24491.4430 -36831.5844 311.2404 -61323.0275 -36656.5546 311.4101 -178.5896 -169.1981 351215.9132 0.4489 -0.1633 LDB: ============= START OF LOAD BALANCING ============== 96353.8 LDB: ============== END OF LOAD BALANCING =============== 96353.8 LDB: =============== DONE WITH MIGRATION ================ 96353.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96354.2 LDB: Largest compute 100 load 0.043222 is 13.1% of average load 0.329866 LDB: Average compute 0.012441 is 3.8% of average load 0.329866 LDB: TIME 96354.2 LOAD: AVG 0.329866 MAX 0.359125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96354.2 LOAD: AVG 0.329866 MAX 0.359125 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96354.2 LOAD: AVG 0.329866 MAX 0.349404 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96354.2 LDB: =============== DONE WITH MIGRATION ================ 96354.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48627000 -335.498 524.004 86.8325 524.004 167.607 -412.198 86.8325 -412.198 -82.8959 GPRESSURE: 48627000 -236.831 451.193 -56.1393 141.179 140.725 -115.393 277.859 -342.834 -93.5111 PRESSAVG: 48627000 -82.134 34.2271 -26.9976 34.2271 42.2131 -48.1338 -26.9976 -48.1338 4.0612 GPRESSAVG: 48627000 -82.235 35.3737 -27.2225 34.2387 40.6416 -47.4006 -26.296 -48.6901 4.99895 TIMING: 48627000 CPU: 96356.5, 0.00977026/step Wall: 96356.5, 0.00977026/step, 3.72627 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48627000 1930.4795 10401.6227 6864.0471 92.2454 -81037.2297 498.1718 0.0000 0.0000 24624.5771 -36626.0861 312.9323 -61250.6632 -36442.3242 311.8183 -83.5957 -63.2055 350712.2323 -11.9532 -12.1982 PRESSURE: 48627500 282.937 172.986 -106.956 172.986 -204.536 365.571 -106.956 365.571 283.724 GPRESSURE: 48627500 220.357 190.443 -125.095 176.155 -123.195 303.738 108.189 56.4244 283.093 PRESSAVG: 48627500 -23.8925 72.6043 29.9008 72.6043 46.3958 26.6251 29.9008 26.6251 -33.6684 GPRESSAVG: 48627500 -26.4602 73.1536 29.3529 74.4477 46.3224 26.5063 28.1602 25.4807 -33.3191 TIMING: 48627500 CPU: 96361.4, 0.00974851/step Wall: 96361.4, 0.00974851/step, 3.71662 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48627500 1871.4205 10510.7028 6847.8523 87.6563 -81702.8488 658.9227 0.0000 0.0000 24296.6646 -37429.6297 308.7652 -61726.2943 -37254.2803 310.0881 120.7082 126.7518 350914.5750 -3.7217 -4.4857 PRESSURE: 48628000 -909.481 538.26 -246.74 538.26 -550.619 57.1943 -246.74 57.1943 -875.501 GPRESSURE: 48628000 -872.468 461.319 -2.81422 520.807 -482.834 76.2158 -321.139 -36.2177 -887.405 PRESSAVG: 48628000 -8.11708 54.5808 0.541042 54.5808 28.7556 11.6595 0.541042 11.6595 -0.727051 GPRESSAVG: 48628000 -8.82024 56.4028 1.48665 55.623 30.4891 12.3862 -0.773668 10.2712 -2.28783 TIMING: 48628000 CPU: 96366.3, 0.00979404/step Wall: 96366.3, 0.00979404/step, 3.73262 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48628000 2004.3598 10538.7191 6871.2855 93.3384 -81651.1621 688.9203 0.0000 0.0000 24329.9388 -37124.6003 309.1880 -61454.5390 -36951.7841 309.0177 -778.5336 -747.5690 349671.5205 6.6372 6.4603 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 2523 load 0.042631 is 12.9% of average load 0.330980 LDB: Average compute 0.012442 is 3.8% of average load 0.330980 LDB: TIME 96369.9 LOAD: AVG 0.33098 MAX 0.358929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96369.9 LOAD: AVG 0.33098 MAX 0.358929 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96369.9 LOAD: AVG 0.33098 MAX 0.350269 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96369.9 LDB: =============== DONE WITH MIGRATION ================ 96369.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48628500 10.079 -185.1 -73.398 -185.1 207.837 67.7316 -73.398 67.7316 -148.056 GPRESSURE: 48628500 -19.2231 -313.679 -111.235 -324.258 180.873 24.5774 -65.6264 -31.1371 -79.3856 PRESSAVG: 48628500 -102.308 39.1804 -49.5359 39.1804 71.149 -5.14018 -49.5359 -5.14018 20.701 GPRESSAVG: 48628500 -101.469 38.0248 -52.6833 38.3835 70.99 -7.77876 -47.9818 -4.77329 18.4348 TIMING: 48628500 CPU: 96371.2, 0.00973701/step Wall: 96371.2, 0.00973701/step, 3.70953 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48628500 1882.2142 10529.5706 6934.7136 99.7925 -81546.7301 619.3576 0.0000 0.0000 24175.2550 -37305.8265 307.2223 -61481.0815 -37134.7225 309.4830 23.2867 27.4213 350572.8237 -3.4861 -4.0148 PRESSURE: 48629000 -223.81 -158.89 -406.395 -158.89 31.5677 -110.569 -406.395 -110.569 214.545 GPRESSURE: 48629000 -209.299 17.3589 -279.578 -171.15 4.9406 -103.755 -281.054 -72.0757 253.923 PRESSAVG: 48629000 -42.5608 64.2165 -26.1172 64.2165 86.1643 4.9664 -26.1172 4.9664 -20.9737 GPRESSAVG: 48629000 -43.9639 65.0293 -24.9221 65.9118 86.7211 3.90936 -27.9195 3.28697 -20.6667 TIMING: 48629000 CPU: 96376.1, 0.00977578/step Wall: 96376.1, 0.00977579/step, 3.72295 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48629000 1912.4773 10478.0485 6884.7663 93.4207 -81434.6735 712.9764 0.0000 0.0000 24400.4069 -36952.5774 310.0835 -61352.9844 -36769.8515 310.3043 7.4343 16.5215 351053.9631 7.5433 7.3635 PRESSURE: 48629500 87.75 -193.349 -189.615 -193.349 -23.5965 44.1354 -189.615 44.1354 258.737 GPRESSURE: 48629500 190.387 -6.32087 -238.308 -333.275 0.405496 -24.0162 -166.02 98.268 124.415 PRESSAVG: 48629500 -57.3895 12.4217 -10.5759 12.4217 60.7171 43.5956 -10.5759 43.5956 7.9737 GPRESSAVG: 48629500 -57.3617 11.2537 -10.4122 13.0439 61.6096 44.4345 -10.6892 43.9493 8.20013 TIMING: 48629500 CPU: 96381, 0.00978166/step Wall: 96381, 0.00978166/step, 3.72383 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48629500 1935.5815 10556.2513 6864.8337 85.8595 -81379.6150 534.3969 0.0000 0.0000 24577.9327 -36824.7594 312.3396 -61402.6921 -36647.8715 312.0754 107.6303 105.0694 349925.9577 3.7671 4.1493 LDB: ============= START OF LOAD BALANCING ============== 96385.1 LDB: ============== END OF LOAD BALANCING =============== 96385.1 LDB: =============== DONE WITH MIGRATION ================ 96385.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96385.5 LDB: Largest compute 100 load 0.044460 is 13.4% of average load 0.331020 LDB: Average compute 0.012475 is 3.8% of average load 0.331020 LDB: TIME 96385.5 LOAD: AVG 0.33102 MAX 0.354563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96385.5 LOAD: AVG 0.33102 MAX 0.354563 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96385.5 LOAD: AVG 0.33102 MAX 0.349585 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96385.5 LDB: =============== DONE WITH MIGRATION ================ 96385.5 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 282.21 -104.541 -82.9931 -104.541 -72.0019 -292.748 -82.9931 -292.748 370.031 GPRESSURE: 48630000 192.904 12.7037 -60.2092 -132.734 154.079 -300.857 -151.049 -251.066 366.584 PRESSAVG: 48630000 -35.5624 -23.3054 -36.8926 -23.3054 66.8428 -33.3509 -36.8926 -33.3509 -1.82533 GPRESSAVG: 48630000 -36.0302 -21.536 -37.5996 -23.6152 66.1285 -34.9932 -36.0844 -32.0772 0.131298 TIMING: 48630000 CPU: 96386.1, 0.0102791/step Wall: 96386.1, 0.0102791/step, 3.91178 hours remaining, 3952.265625 MB of memory 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 1876.2660 10432.8034 6878.2835 89.0353 -81297.7462 474.2447 0.0000 0.0000 24545.7223 -37001.3910 311.9302 -61547.1133 -36820.0193 311.2871 193.4128 237.8559 350106.8504 9.8183 10.0766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48630000 PRESSURE: 48630500 -145.455 154.93 -192.517 154.93 204.786 -168.819 -192.517 -168.819 869.163 GPRESSURE: 48630500 -146.279 85.2557 -192.316 56.7346 287.784 -84.3872 -280.472 -83.2884 776.199 PRESSAVG: 48630500 -18.4181 14.6122 9.73726 14.6122 -14.4855 -7.50963 9.73726 -7.50963 32.5878 GPRESSAVG: 48630500 -17.3491 12.3314 11.0649 16.203 -12.635 -7.78808 9.68665 -7.05969 30.2285 TIMING: 48630500 CPU: 96391, 0.00974959/step Wall: 96391, 0.00974959/step, 3.70891 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48630500 1892.4578 10474.4189 6815.2108 88.8884 -81538.0399 738.3965 0.0000 0.0000 24474.0158 -37054.6518 311.0190 -61528.6676 -36870.6806 310.4951 309.4981 305.9015 350941.8859 -0.1053 0.0814 PRESSURE: 48631000 -432.548 -165.536 -211.068 -165.536 -30.4384 148.615 -211.068 148.615 -165.601 GPRESSURE: 48631000 -411.068 -166.457 -247.268 -373.695 27.2316 192.9 -329.809 310.047 -200.485 PRESSAVG: 48631000 -80.3068 47.6378 -0.980212 47.6378 80.8719 42.2103 -0.980212 42.2103 -0.310219 GPRESSAVG: 48631000 -80.4638 47.6696 0.93552 48.1167 81.2721 42.8924 0.132933 40.6675 -0.754089 TIMING: 48631000 CPU: 96395.8, 0.00976263/step Wall: 96395.8, 0.00976263/step, 3.71251 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48631000 1925.2051 10617.5662 6877.6302 87.9316 -81127.6802 502.7921 0.0000 0.0000 24461.1011 -36655.4539 310.8549 -61116.5550 -36469.3779 311.0185 -209.5291 -194.7739 350001.9550 0.0850 0.0181 LDB: ============= START OF LOAD BALANCING ============== 96401 LDB: ============== END OF LOAD BALANCING =============== 96401 LDB: =============== DONE WITH MIGRATION ================ 96401 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96401.4 LDB: Largest compute 100 load 0.045671 is 13.8% of average load 0.330058 LDB: Average compute 0.012490 is 3.8% of average load 0.330058 LDB: TIME 96401.4 LOAD: AVG 0.330058 MAX 0.358053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96401.4 LOAD: AVG 0.330058 MAX 0.358053 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96401.4 LOAD: AVG 0.330058 MAX 0.349669 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96401.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96401.4 PRESSURE: 48631500 -46.535 -105.956 0.519822 -105.956 526.936 -400.994 0.519822 -400.994 -225.749 GPRESSURE: 48631500 -9.80184 -98.2089 112.396 -81.2842 616.145 -430.548 118.558 -117.325 -276.775 PRESSAVG: 48631500 -87.533 -42.0092 45.9818 -42.0092 98.9107 35.0585 45.9818 35.0585 3.30162 GPRESSAVG: 48631500 -88.215 -41.7264 46.1264 -41.1749 99.6248 34.6178 46.9907 34.6556 2.97829 TIMING: 48631500 CPU: 96400.7, 0.00978914/step Wall: 96400.7, 0.00978914/step, 3.72123 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48631500 1939.9935 10568.3167 6858.0483 79.9126 -81324.3259 483.2149 0.0000 0.0000 24670.3357 -36724.5042 313.5138 -61394.8399 -36538.7634 312.1220 84.8840 109.8559 349785.2411 4.8931 4.7960 PRESSURE: 48632000 355.915 185.072 -366.388 185.072 329.876 -31.6411 -366.388 -31.6411 224.45 GPRESSURE: 48632000 454.95 233.504 -298.777 168.505 266.815 -39.2873 18.2248 -168.959 186.801 PRESSAVG: 48632000 -33.2468 -25.9363 38.1414 -25.9363 47.3205 17.0866 38.1414 17.0866 13.7871 GPRESSAVG: 48632000 -32.1732 -26.4204 36.7057 -26.4421 47.0716 17.7572 38.8822 16.1048 13.1407 TIMING: 48632000 CPU: 96405.6, 0.00977944/step Wall: 96405.6, 0.00977944/step, 3.71619 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48632000 1967.3766 10591.9112 6867.4397 93.8605 -81377.4768 612.5026 0.0000 0.0000 24376.8887 -36867.4976 309.7847 -61244.3863 -36690.9664 311.8186 303.4139 302.8552 349765.9027 9.2869 9.3464 PRESSURE: 48632500 245.584 -111.337 -389.656 -111.337 -253.122 69.6381 -389.656 69.6381 -198.807 GPRESSURE: 48632500 191.597 -133.378 -403.427 47.4646 -115.118 20.5078 -313.192 131.437 -153.986 PRESSAVG: 48632500 67.7186 27.9699 27.9913 27.9699 -25.1156 8.12281 27.9913 8.12281 -9.43484 GPRESSAVG: 48632500 67.1327 26.9934 28.4091 26.6044 -26.7901 6.25131 27.4809 9.49405 -7.95966 TIMING: 48632500 CPU: 96410.5, 0.00970061/step Wall: 96410.5, 0.00970061/step, 3.68488 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48632500 1880.8065 10507.6878 6861.6118 86.1659 -81550.2525 589.0610 0.0000 0.0000 24434.2708 -37190.6487 310.5139 -61624.9195 -37015.1583 310.5242 -68.7817 -25.8358 350733.5571 11.0561 10.7943 LDB: ============= START OF LOAD BALANCING ============== 96416.6 LDB: ============== END OF LOAD BALANCING =============== 96416.6 LDB: =============== DONE WITH MIGRATION ================ 96416.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96417 LDB: Largest compute 2812 load 0.044393 is 13.4% of average load 0.330497 LDB: Average compute 0.012470 is 3.8% of average load 0.330497 LDB: TIME 96417 LOAD: AVG 0.330497 MAX 0.352769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96417 LOAD: AVG 0.330497 MAX 0.352769 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96417 LOAD: AVG 0.330497 MAX 0.34991 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96417 LDB: =============== DONE WITH MIGRATION ================ 96417 Info: useSync: 1 useProxySync: 0 PRESSURE: 48633000 -165.868 65.503 -12.9394 65.503 476.686 -53.6013 -12.9394 -53.6013 375.705 GPRESSURE: 48633000 -36.6276 46.8831 -45.1629 -0.288299 444.003 -74.0706 178.869 -267.991 416.297 PRESSAVG: 48633000 -12.7361 -5.53438 64.5519 -5.53438 -10.5359 0.559228 64.5519 0.559228 7.36955 GPRESSAVG: 48633000 -14.2621 -3.87505 64.8013 -5.38578 -8.61986 1.2155 63.3573 1.68853 7.55352 TIMING: 48633000 CPU: 96415.4, 0.00974923/step Wall: 96415.4, 0.00974923/step, 3.702 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48633000 1897.1512 10421.5899 6917.3035 93.2354 -81560.2538 690.8508 0.0000 0.0000 24443.9640 -37096.1590 310.6371 -61540.1230 -36918.7463 309.9357 228.8410 274.5574 349434.8035 -5.3008 -5.1095 PRESSURE: 48633500 -634.232 37.4198 -102.257 37.4198 338.166 3.66426 -102.257 3.66426 109.879 GPRESSURE: 48633500 -613.351 48.6351 -108.306 -195.953 391.85 -146.372 -56.9971 101.065 126.634 PRESSAVG: 48633500 -65.9783 33.7638 86.8313 33.7638 57.0944 38.9121 86.8313 38.9121 2.65168 GPRESSAVG: 48633500 -67.1776 32.73 85.6595 35.5591 54.9971 37.9387 86.4011 39.3022 3.65277 TIMING: 48633500 CPU: 96420.2, 0.00973467/step Wall: 96420.2, 0.00973467/step, 3.69512 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48633500 1899.9549 10501.5678 6881.1748 93.4142 -81842.5701 772.6035 0.0000 0.0000 24381.3135 -37312.5414 309.8409 -61693.8549 -37134.3253 310.0465 -62.0627 -31.6224 350420.8205 -2.0774 -2.8426 PRESSURE: 48634000 326.037 -277.504 -119.834 -277.504 -89.3806 189.536 -119.834 189.536 201.368 GPRESSURE: 48634000 245.651 -259.861 -141.907 -302.375 -114.284 235.618 -147.298 103.639 345.976 PRESSAVG: 48634000 11.3551 30.1707 41.7225 30.1707 4.47648 78.101 41.7225 78.101 -4.88537 GPRESSAVG: 48634000 12.3093 30.1 40.4959 28.407 3.92109 78.851 41.8355 78.8978 -3.91174 TIMING: 48634000 CPU: 96425.1, 0.00968806/step Wall: 96425.1, 0.00968806/step, 3.67608 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48634000 1878.1559 10515.2162 6915.8546 90.7776 -81651.0796 685.7081 0.0000 0.0000 24198.4976 -37366.8696 307.5177 -61565.3672 -37194.5403 309.3662 146.0080 159.1146 350259.4063 3.6487 4.1062 PRESSURE: 48634500 -159.958 -181.995 -36.2422 -181.995 -243.334 -30.2883 -36.2422 -30.2883 -256.943 GPRESSURE: 48634500 -207.001 -107.612 -121.342 -160.197 -255.472 67.3336 -89.8671 -124.347 -142.034 PRESSAVG: 48634500 -56.1889 24.435 44.434 24.435 89.7917 8.44759 44.434 8.44759 23.5729 GPRESSAVG: 48634500 -54.7251 24.2693 42.7694 24.625 89.5132 8.72842 43.7982 7.62666 23.5276 TIMING: 48634500 CPU: 96430, 0.00978938/step Wall: 96430, 0.00978938/step, 3.71316 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48634500 1909.3646 10398.1322 6890.8607 86.8221 -81400.1942 600.4069 0.0000 0.0000 24368.7566 -37145.8512 309.6813 -61514.6077 -36957.6800 309.2932 -220.0782 -201.5022 350028.5652 19.0586 19.4386 LDB: ============= START OF LOAD BALANCING ============== 96432.2 LDB: ============== END OF LOAD BALANCING =============== 96432.2 LDB: =============== DONE WITH MIGRATION ================ 96432.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96432.6 LDB: Largest compute 107 load 0.044345 is 13.4% of average load 0.329940 LDB: Average compute 0.012450 is 3.8% of average load 0.329940 LDB: TIME 96432.6 LOAD: AVG 0.32994 MAX 0.352617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96432.6 LOAD: AVG 0.32994 MAX 0.352617 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96432.6 LOAD: AVG 0.32994 MAX 0.348662 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96432.6 LDB: =============== DONE WITH MIGRATION ================ 96432.6 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 -530.116 40.5442 -352.443 40.5442 -209.859 -24.462 -352.443 -24.462 -521.002 GPRESSURE: 48635000 -617.055 138.813 -352.868 75.9694 -38.7901 -88.1893 -322.485 84.1828 -624.386 PRESSAVG: 48635000 -22.8154 -12.9371 58.1536 -12.9371 35.1926 18.7341 58.1536 18.7341 -11.0478 GPRESSAVG: 48635000 -23.9872 -13.4819 57.613 -14.0518 36.4301 20.1867 57.9569 18.5981 -10.5254 TIMING: 48635000 CPU: 96434.9, 0.00984219/step Wall: 96434.9, 0.00984219/step, 3.73183 hours remaining, 3952.265625 MB of memory 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 1954.5298 10475.0258 6891.3201 95.0815 -81316.7077 552.6968 0.0000 0.0000 24313.8779 -37034.1758 308.9839 -61348.0537 -36851.9838 309.4446 -420.3254 -426.7437 350722.1628 0.4431 0.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48635000 PRESSURE: 48635500 -84.8499 -82.5898 129.985 -82.5898 -370.726 183.837 129.985 183.837 120.913 GPRESSURE: 48635500 -74.5828 107.745 64.2077 79.7732 -367.395 318.412 159.973 253.867 170.41 PRESSAVG: 48635500 11.3494 -14.4487 -23.7399 -14.4487 56.5375 -28.9069 -23.7399 -28.9069 -2.4764 GPRESSAVG: 48635500 11.589 -13.7545 -21.9204 -15.0739 56.2271 -27.9673 -22.12 -29.5236 -2.45071 TIMING: 48635500 CPU: 96439.8, 0.00979056/step Wall: 96439.8, 0.00979056/step, 3.71089 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48635500 1915.5705 10468.5547 6944.5337 95.5483 -81461.2729 631.3912 0.0000 0.0000 24567.5577 -36838.1168 312.2077 -61405.6745 -36655.2231 310.8616 -111.5543 -90.5226 350570.2946 21.8035 21.7885 PRESSURE: 48636000 -159.227 -106.695 -102.122 -106.695 -175.669 -129.924 -102.122 -129.924 -376.079 GPRESSURE: 48636000 -124.906 -131.94 -73.1213 -118.519 -134.624 -181.974 -157.277 10.3408 -405.994 PRESSAVG: 48636000 -8.96607 1.69664 -7.07699 1.69664 -21.4588 66.6102 -7.07699 66.6102 16.2576 GPRESSAVG: 48636000 -10.4825 3.34255 -7.49543 -1.42982 -23.4337 65.9506 -6.76746 65.9381 17.6773 TIMING: 48636000 CPU: 96444.6, 0.00970016/step Wall: 96444.6, 0.00970016/step, 3.67528 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48636000 1959.8011 10479.4719 6921.9468 85.9168 -81159.8052 486.9853 0.0000 0.0000 24294.6724 -36931.0109 308.7399 -61225.6833 -36769.3854 309.9087 -236.9918 -221.8412 350993.9947 -4.7224 -5.4130 LDB: ============= START OF LOAD BALANCING ============== 96447.8 LDB: ============== END OF LOAD BALANCING =============== 96447.8 LDB: =============== DONE WITH MIGRATION ================ 96447.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96448.2 LDB: Largest compute 100 load 0.044044 is 13.4% of average load 0.329916 LDB: Average compute 0.012434 is 3.8% of average load 0.329916 LDB: TIME 96448.2 LOAD: AVG 0.329916 MAX 0.355247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96448.2 LOAD: AVG 0.329916 MAX 0.355247 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96448.2 LOAD: AVG 0.329916 MAX 0.348988 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96448.2 LDB: =============== DONE WITH MIGRATION ================ 96448.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48636500 -253.728 -166.25 -37.9583 -166.25 17.0192 51.3919 -37.9583 51.3919 -236.031 GPRESSURE: 48636500 -119.842 -44.08 35.0898 -134.025 -190.174 44.8379 79.3781 -27.4756 -104.59 PRESSAVG: 48636500 -7.37589 8.91405 -26.13 8.91405 -10.9347 -45.6422 -26.13 -45.6422 6.96829 GPRESSAVG: 48636500 -6.30661 5.4521 -26.4521 10.8411 -9.80455 -45.8921 -27.412 -45.1984 5.52285 TIMING: 48636500 CPU: 96449.5, 0.00972582/step Wall: 96449.5, 0.00972582/step, 3.68365 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48636500 1900.8335 10473.9636 6879.0273 92.6498 -81579.1873 781.0877 0.0000 0.0000 24333.6783 -37117.9471 309.2356 -61451.6254 -36945.3088 309.6386 -157.5798 -138.2018 351379.0400 -3.7808 -3.5294 PRESSURE: 48637000 57.3905 -260.913 -341.431 -260.913 -269.599 -125.893 -341.431 -125.893 -174.145 GPRESSURE: 48637000 31.1067 -301.854 -129.524 -165.708 -321.044 -103.735 -232.822 -135.251 -101.63 PRESSAVG: 48637000 -40.0028 47.3645 -52.2823 47.3645 39.4396 -58.8924 -52.2823 -58.8924 33.9024 GPRESSAVG: 48637000 -40.6778 48.1058 -50.6347 45.3829 37.5243 -59.4113 -52.6297 -58.3077 33.9056 TIMING: 48637000 CPU: 96454.3, 0.00967731/step Wall: 96454.3, 0.00967731/step, 3.66394 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48637000 2008.8105 10574.8956 6887.0528 93.0948 -81318.2267 676.5661 0.0000 0.0000 24442.9253 -36634.8817 310.6239 -61077.8070 -36458.9023 311.5010 -128.7843 -130.5223 351807.4633 11.1131 10.2507 PRESSURE: 48637500 -241.046 -7.64626 137.795 -7.64626 -311.662 -227.599 137.795 -227.599 -458.083 GPRESSURE: 48637500 -431.271 43.0149 265.707 -74.4387 -278.325 -241.121 -19.8306 -150.042 -344.958 PRESSAVG: 48637500 -48.9583 -19.4063 9.57838 -19.4063 23.977 3.14888 9.57838 3.14888 26.4825 GPRESSAVG: 48637500 -46.7539 -17.3502 9.29711 -19.2848 23.558 3.66238 9.75919 4.25158 25.8279 TIMING: 48637500 CPU: 96459.2, 0.00970958/step Wall: 96459.2, 0.00970958/step, 3.67481 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48637500 1948.6277 10401.8368 6873.8973 103.0133 -81464.2171 745.4713 0.0000 0.0000 24507.1300 -36884.2407 311.4398 -61391.3707 -36694.9790 311.5729 -336.9305 -351.5182 351862.7495 0.5004 0.8773 LDB: ============= START OF LOAD BALANCING ============== 96463.3 LDB: ============== END OF LOAD BALANCING =============== 96463.3 LDB: =============== DONE WITH MIGRATION ================ 96463.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96463.7 LDB: Largest compute 100 load 0.044101 is 13.3% of average load 0.331584 LDB: Average compute 0.012469 is 3.8% of average load 0.331584 LDB: TIME 96463.7 LOAD: AVG 0.331584 MAX 0.35434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96463.7 LOAD: AVG 0.331584 MAX 0.35434 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96463.7 LOAD: AVG 0.331584 MAX 0.351283 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96463.7 LDB: =============== DONE WITH MIGRATION ================ 96463.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48638000 -138.052 239.003 159.415 239.003 395.92 118.193 159.415 118.193 -643.175 GPRESSURE: 48638000 -80.8862 138.943 175.321 320.014 367.045 61.3532 76.7119 335.304 -580.849 PRESSAVG: 48638000 -39.8314 15.8208 -59.7922 15.8208 61.0471 -21.3727 -59.7922 -21.3727 9.35992 GPRESSAVG: 48638000 -41.1261 15.397 -56.9538 17.1219 61.152 -22.0533 -59.8873 -20.1144 8.84611 TIMING: 48638000 CPU: 96464, 0.00969212/step Wall: 96464, 0.00969212/step, 3.66685 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48638000 1934.6313 10391.9776 6833.6542 81.3370 -81247.5634 524.8021 0.0000 0.0000 24252.2998 -37228.8613 308.2014 -61481.1611 -37055.2255 310.1527 -128.4354 -98.2300 349818.2782 10.1919 9.6240 PRESSURE: 48638500 -293.113 356.675 200.954 356.675 114.918 621.211 200.954 621.211 -321.071 GPRESSURE: 48638500 -232.898 194.33 92.1478 264.435 152.68 550.377 29.0141 751.349 -350.561 PRESSAVG: 48638500 -4.71016 9.7767 19.6724 9.7767 6.47492 47.8322 19.6724 47.8322 -9.2133 GPRESSAVG: 48638500 -6.2895 9.27448 20.7111 9.61614 6.19409 49.0071 17.523 46.5329 -9.8066 TIMING: 48638500 CPU: 96468.9, 0.00972416/step Wall: 96468.9, 0.00972416/step, 3.67762 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48638500 1909.0353 10251.9220 6912.1676 88.6342 -81625.1041 656.4860 0.0000 0.0000 24436.2545 -37370.6045 310.5391 -61806.8589 -37200.5484 308.7210 -166.4218 -143.5931 348963.8105 -2.4828 -3.3007 PRESSURE: 48639000 -98.2159 -311.596 11.8699 -311.596 54.4153 0.965852 11.8699 0.965853 -126.3 GPRESSURE: 48639000 -72.1474 -195.326 17.0354 -226.47 -23.9051 -56.5036 -65.5787 115.847 -6.05698 PRESSAVG: 48639000 -53.3272 4.89686 -28.2868 4.89686 11.308 3.20293 -28.2868 3.20293 -2.95953 GPRESSAVG: 48639000 -54.5071 1.97451 -28.2526 5.02934 10.5638 3.25091 -26.207 5.69159 -3.61543 TIMING: 48639000 CPU: 96473.8, 0.0097703/step Wall: 96473.8, 0.0097703/step, 3.69372 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48639000 1907.0894 10343.7674 6857.5256 100.6468 -81941.3978 976.8368 0.0000 0.0000 24396.7808 -37358.7510 310.0375 -61755.5318 -37188.9227 308.8493 -56.7002 -34.0365 350599.3822 -14.9929 -15.8529 LDB: ============= START OF LOAD BALANCING ============== 96478.9 LDB: ============== END OF LOAD BALANCING =============== 96478.9 LDB: =============== DONE WITH MIGRATION ================ 96478.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96479.3 LDB: Largest compute 140 load 0.043674 is 13.2% of average load 0.330388 LDB: Average compute 0.012495 is 3.8% of average load 0.330388 LDB: TIME 96479.3 LOAD: AVG 0.330388 MAX 0.357726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96479.3 LOAD: AVG 0.330388 MAX 0.357726 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96479.3 LOAD: AVG 0.330388 MAX 0.349319 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96479.3 LDB: =============== DONE WITH MIGRATION ================ 96479.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48639500 157.644 -351.815 318.389 -351.815 -118.705 202.134 318.389 202.134 -4.88732 GPRESSURE: 48639500 141.74 -296.711 198.535 -541.095 -26.2614 182.644 293.991 233.128 26.421 PRESSAVG: 48639500 20.2413 -24.6012 -40.3219 -24.6012 49.716 4.93536 -40.3219 4.93536 1.18297 GPRESSAVG: 48639500 18.6769 -24.4775 -42.0372 -24.5585 50.7906 4.8233 -40.8549 4.93272 3.29658 TIMING: 48639500 CPU: 96478.6, 0.00971402/step Wall: 96478.6, 0.00971402/step, 3.67109 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48639500 1923.8078 10484.8715 6877.9616 91.1010 -81512.4988 599.1421 0.0000 0.0000 24357.6550 -37177.9597 309.5402 -61535.6147 -36996.7430 309.2203 11.3507 47.2999 350468.4197 23.7134 24.2547 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 -255.54 -154.943 -45.636 -154.943 -378.025 106.923 -45.636 106.923 46.6087 GPRESSURE: 48640000 -225.902 -21.8969 57.6078 -187.102 -317.072 84.8714 99.6216 -10.8161 12.5772 PRESSAVG: 48640000 -48.0018 -1.92657 55.7826 -1.92657 49.2658 0.224839 55.7826 0.224839 8.11535 GPRESSAVG: 48640000 -45.8792 -0.335352 57.8483 -3.29142 48.5229 0.876326 57.368 1.0511 7.57548 TIMING: 48640000 CPU: 96483.5, 0.00967399/step Wall: 96483.5, 0.00967399/step, 3.65462 hours remaining, 3952.265625 MB of memory 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 1863.5854 10522.9408 6898.5186 99.5001 -81588.8406 655.4858 0.0000 0.0000 24233.2017 -37315.6082 307.9587 -61548.8099 -37135.2181 307.8636 -195.6521 -176.7992 350257.3382 3.1264 3.4064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48640000 PRESSURE: 48640500 -23.6298 -34.8426 -323.249 -34.8426 -155.079 -47.978 -323.249 -47.978 131.281 GPRESSURE: 48640500 -69.0932 -15.2101 -335.308 -77.6219 -14.9482 -160.03 -216.29 -196.644 154.803 PRESSAVG: 48640500 -27.7382 4.3686 -17.5468 4.3686 79.0167 2.53804 -17.5468 2.53804 -8.70593 GPRESSAVG: 48640500 -29.3301 3.52036 -17.3138 5.43982 80.7672 3.23354 -18.5 0.59077 -8.04205 TIMING: 48640500 CPU: 96488.3, 0.00968077/step Wall: 96488.3, 0.00968077/step, 3.65584 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48640500 1940.1541 10328.4281 6897.4103 87.6647 -81542.2048 714.3446 0.0000 0.0000 24298.6218 -37275.5811 308.7900 -61574.2029 -37110.8185 308.9692 -15.8093 23.5873 349814.7843 14.1909 14.4650 LDB: ============= START OF LOAD BALANCING ============== 96494.4 LDB: ============== END OF LOAD BALANCING =============== 96494.4 LDB: =============== DONE WITH MIGRATION ================ 96494.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96494.8 LDB: Largest compute 98 load 0.046721 is 14.1% of average load 0.331976 LDB: Average compute 0.012468 is 3.8% of average load 0.331976 LDB: TIME 96494.8 LOAD: AVG 0.331976 MAX 0.352132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96494.8 LOAD: AVG 0.331976 MAX 0.352132 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96494.8 LOAD: AVG 0.331976 MAX 0.35095 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96494.8 LDB: =============== DONE WITH MIGRATION ================ 96494.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48641000 -136.684 -238.183 -255.118 -238.183 71.7032 -314.531 -255.118 -314.531 352.563 GPRESSURE: 48641000 7.47895 -273.958 -214.232 -146.936 80.7897 -186.078 -283.975 -212.171 263.618 PRESSAVG: 48641000 -19.3387 -10.6056 2.19007 -10.6056 9.15181 23.536 2.19007 23.536 -0.0595073 GPRESSAVG: 48641000 -18.1955 -11.1979 1.52334 -10.5349 8.13795 23.7266 2.54569 24.1238 -0.862027 TIMING: 48641000 CPU: 96493.2, 0.00968621/step Wall: 96493.2, 0.00968621/step, 3.65654 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48641000 1869.1125 10358.8155 6909.8065 85.1241 -81362.5282 650.6708 0.0000 0.0000 24377.8524 -37111.1464 309.7969 -61488.9988 -36926.1366 309.4481 95.8606 117.2955 350579.5181 -3.4155 -3.6399 PRESSURE: 48641500 47.72 3.53511 91.5037 3.53511 364.86 -109.925 91.5037 -109.925 680.327 GPRESSURE: 48641500 124.883 -22.7234 16.2883 -199.952 448.75 -175.21 198.536 43.7004 657.953 PRESSAVG: 48641500 -0.559422 -85.4387 -10.8118 -85.4387 -23.6945 13.3021 -10.8118 13.3021 -2.10773 GPRESSAVG: 48641500 -0.445496 -85.8922 -10.7158 -84.6685 -23.3737 13.6003 -9.82392 10.5459 -2.05709 TIMING: 48641500 CPU: 96498, 0.00962948/step Wall: 96498, 0.00962948/step, 3.63379 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48641500 1878.7705 10439.9542 6841.5239 91.7126 -81386.4532 747.4541 0.0000 0.0000 24376.5930 -37010.4449 309.7809 -61387.0379 -36830.3493 310.0618 364.3020 410.5288 350222.1130 -8.7872 -8.6254 PRESSURE: 48642000 404.511 244.393 265.023 244.393 26.5408 439.017 265.023 439.017 -83.1425 GPRESSURE: 48642000 546.856 236.696 273.159 341.249 -109.176 359.922 157.027 482.663 -107.349 PRESSAVG: 48642000 24.91 -37.7862 -10.3905 -37.7862 40.6622 -27.0366 -10.3905 -27.0366 -12.7951 GPRESSAVG: 48642000 25.8048 -37.1606 -11.108 -36.778 40.5822 -28.2317 -9.28871 -26.4611 -12.2097 TIMING: 48642000 CPU: 96502.8, 0.00973217/step Wall: 96502.8, 0.00973217/step, 3.67119 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48642000 1928.7885 10439.6909 6883.1246 88.8939 -81489.8461 685.0190 0.0000 0.0000 24569.7918 -36894.5372 312.2361 -61464.3291 -36715.9328 309.7450 115.9698 110.1103 350034.9925 17.5924 18.0591 PRESSURE: 48642500 -297.25 -115.849 -201.393 -115.849 192.119 -35.4577 -201.393 -35.4577 -629.301 GPRESSURE: 48642500 -181.325 42.1458 46.7718 -191.228 142.87 -70.5024 -91.8478 -34.059 -583.046 PRESSAVG: 48642500 -39.531 -48.5355 -53.8632 -48.5355 92.442 8.65184 -53.8632 8.65184 -11.9711 GPRESSAVG: 48642500 -39.2582 -47.9018 -54.9893 -48.1721 91.5981 9.44292 -53.9514 8.70498 -11.0379 TIMING: 48642500 CPU: 96507.7, 0.00971392/step Wall: 96507.7, 0.00971392/step, 3.66296 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48642500 1927.2343 10521.4367 6857.6472 90.7832 -81391.6248 612.9996 0.0000 0.0000 24508.5895 -36872.9344 311.4583 -61381.5239 -36694.1612 310.9509 -244.8105 -207.1670 350484.3693 13.6466 13.7673 LDB: ============= START OF LOAD BALANCING ============== 96509.9 LDB: ============== END OF LOAD BALANCING =============== 96509.9 LDB: =============== DONE WITH MIGRATION ================ 96509.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96510.3 LDB: Largest compute 100 load 0.046036 is 14.0% of average load 0.329564 LDB: Average compute 0.012447 is 3.8% of average load 0.329564 LDB: TIME 96510.3 LOAD: AVG 0.329564 MAX 0.360041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96510.3 LOAD: AVG 0.329564 MAX 0.360041 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96510.3 LOAD: AVG 0.329564 MAX 0.34865 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96510.3 LDB: =============== DONE WITH MIGRATION ================ 96510.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48643000 -215.289 -103.15 -278.426 -103.15 -120.213 271.903 -278.426 271.903 158.401 GPRESSURE: 48643000 -64.5014 35.9375 -350.114 -181.621 -203.668 185.057 -143.28 109.726 170.544 PRESSAVG: 48643000 -31.1926 -74.9566 2.78296 -74.9566 51.7012 46.9463 2.78296 46.9463 14.0862 GPRESSAVG: 48643000 -30.1308 -72.1056 4.12891 -78.0202 51.2587 48.2002 3.49099 45.7396 14.9401 TIMING: 48643000 CPU: 96512.6, 0.00976758/step Wall: 96512.6, 0.00976758/step, 3.68183 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48643000 1870.7683 10421.6931 6887.8485 86.5484 -81184.1779 525.6364 0.0000 0.0000 24395.0894 -36996.5938 310.0160 -61391.6833 -36814.7950 311.3680 -59.0337 -32.5420 351423.3223 11.5316 12.0227 PRESSURE: 48643500 -160.062 -222.311 -178.992 -222.311 -337.432 -32.6506 -178.992 -32.6506 -369.294 GPRESSURE: 48643500 -121.539 -334.64 -17.8472 -194.671 -259.431 109.465 -187.68 -18.9037 -444.869 PRESSAVG: 48643500 -72.0076 -100.924 -75.6021 -100.924 63.6083 16.2228 -75.6021 16.2228 -21.9662 GPRESSAVG: 48643500 -73.1164 -100.66 -77.332 -100.052 62.528 16.5358 -74.5963 15.0317 -22.1518 TIMING: 48643500 CPU: 96517.4, 0.00965752/step Wall: 96517.4, 0.00965752/step, 3.63901 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48643500 1860.9165 10419.9133 6920.3610 85.6801 -81426.9826 614.0377 0.0000 0.0000 24366.5377 -37159.5363 309.6531 -61526.0740 -36981.0776 309.1627 -288.9291 -275.2800 351533.4439 -10.1219 -10.9134 PRESSURE: 48644000 125.458 -50.1299 234.56 -50.1299 66.2164 52.429 234.56 52.429 -122.408 GPRESSURE: 48644000 104.611 -20.8531 215.877 13.422 83.3169 115.326 247.99 -15.1632 -58.0922 PRESSAVG: 48644000 11.6167 -49.1118 -40.7622 -49.1118 -47.1558 -2.29311 -40.7622 -2.29311 -18.0201 GPRESSAVG: 48644000 12.4408 -49.8837 -40.9934 -48.7249 -47.3912 -2.17116 -40.3645 -1.92426 -19.077 TIMING: 48644000 CPU: 96522.2, 0.00963392/step Wall: 96522.2, 0.00963392/step, 3.62878 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48644000 1916.3803 10436.3268 6825.0215 87.8242 -81410.4932 753.9942 0.0000 0.0000 24470.7768 -36920.1694 310.9778 -61390.9462 -36741.7038 310.0887 23.0887 43.2785 350901.8607 -17.8531 -18.0091 LDB: ============= START OF LOAD BALANCING ============== 96525.4 LDB: ============== END OF LOAD BALANCING =============== 96525.4 LDB: =============== DONE WITH MIGRATION ================ 96525.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96525.8 LDB: Largest compute 2619 load 0.042349 is 12.9% of average load 0.329224 LDB: Average compute 0.012429 is 3.8% of average load 0.329224 LDB: TIME 96525.8 LOAD: AVG 0.329224 MAX 0.357672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96525.8 LOAD: AVG 0.329224 MAX 0.357672 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96525.8 LOAD: AVG 0.329224 MAX 0.348248 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96525.8 LDB: =============== DONE WITH MIGRATION ================ 96525.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48644500 -73.4111 -154.511 208.826 -154.511 19.8975 124.712 208.826 124.712 -25.0823 GPRESSURE: 48644500 -121.016 -218.867 195.577 -84.5966 87.3462 129.838 121.563 308.211 16.5037 PRESSAVG: 48644500 -26.1148 -74.852 -34.6414 -74.852 -42.6797 5.02952 -34.6414 5.02952 -7.04782 GPRESSAVG: 48644500 -25.8496 -75.3093 -34.097 -74.0612 -43.0322 2.69516 -33.4888 6.66375 -5.77543 TIMING: 48644500 CPU: 96527.1, 0.00971783/step Wall: 96527.1, 0.00971783/step, 3.65903 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48644500 1938.1096 10535.9526 6885.6321 81.4723 -81438.9968 626.4548 0.0000 0.0000 24359.2133 -37012.1621 309.5601 -61371.3754 -36840.3887 310.1914 -26.1986 -5.7220 351732.3772 -25.2808 -24.8857 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 -729.26 -33.4633 -242.691 -33.4633 -158.005 14.9063 -242.691 14.9063 -23.1931 GPRESSURE: 48645000 -616.461 15.0954 -208.033 15.9265 -106.643 -75.5314 -248.538 8.61115 -126.128 PRESSAVG: 48645000 -23.1806 -19.6371 48.1094 -19.6371 20.3479 -49.2481 48.1094 -49.2481 -13.6225 GPRESSAVG: 48645000 -22.6078 -18.3334 48.0464 -19.2831 20.8896 -48.9791 46.6389 -49.0472 -14.3984 TIMING: 48645000 CPU: 96531.9, 0.00967746/step Wall: 96531.9, 0.00967746/step, 3.64249 hours remaining, 3952.265625 MB of memory 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 2025.8674 10506.2429 6939.1854 86.9923 -81447.9863 603.1088 0.0000 0.0000 24736.6047 -36549.9847 314.3560 -61286.5893 -36377.6731 311.5527 -303.4860 -283.0771 350262.4307 -5.4851 -5.3722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48645000 PRESSURE: 48645500 28.2757 -77.5389 99.9628 -77.5389 -562.172 -68.3019 99.9628 -68.3019 101.706 GPRESSURE: 48645500 -102.437 -232.554 46.3948 -35.8067 -449.068 -171.531 71.9355 241.927 208.192 PRESSAVG: 48645500 -42.062 -40.6903 26.4294 -40.6903 37.5876 -4.71519 26.4294 -4.71519 -13.4766 GPRESSAVG: 48645500 -42.2639 -40.4943 25.6724 -40.4707 38.613 -4.91593 25.7813 -4.80382 -14.2952 TIMING: 48645500 CPU: 96536.8, 0.00969301/step Wall: 96536.8, 0.00969301/step, 3.64699 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48645500 1837.8330 10386.5752 6908.3953 94.3452 -81217.6007 560.6795 0.0000 0.0000 24271.7376 -37158.0349 308.4484 -61429.7725 -36971.6734 310.9725 -144.0635 -114.4379 351727.0354 -5.9837 -5.9820 LDB: ============= START OF LOAD BALANCING ============== 96540.9 LDB: ============== END OF LOAD BALANCING =============== 96540.9 LDB: =============== DONE WITH MIGRATION ================ 96540.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96541.3 LDB: Largest compute 2527 load 0.043879 is 13.3% of average load 0.329773 LDB: Average compute 0.012431 is 3.8% of average load 0.329773 LDB: TIME 96541.3 LOAD: AVG 0.329773 MAX 0.354977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96541.3 LOAD: AVG 0.329773 MAX 0.354977 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96541.3 LOAD: AVG 0.329773 MAX 0.34929 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96541.3 LDB: =============== DONE WITH MIGRATION ================ 96541.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48646000 -227.943 173.236 -42.149 173.236 569.064 94.3071 -42.149 94.3071 482.906 GPRESSURE: 48646000 -163.554 144.557 -97.8912 156.1 649.974 -12.6308 -119.243 161.828 375.671 PRESSAVG: 48646000 -31.238 -26.9817 24.2133 -26.9817 7.53857 -2.977 24.2133 -2.977 -4.86186 GPRESSAVG: 48646000 -31.227 -24.1867 26.0819 -26.9863 7.68348 -0.8568 26.0828 -1.11855 -4.92066 TIMING: 48646000 CPU: 96541.6, 0.00969505/step Wall: 96541.6, 0.00969505/step, 3.64642 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48646000 1892.2032 10488.8074 6909.8089 87.7493 -81478.8314 580.6881 0.0000 0.0000 24455.7469 -37063.8276 310.7868 -61519.5745 -36879.8565 310.1273 274.6755 287.3638 350412.3893 -9.5204 -9.4881 PRESSURE: 48646500 342.428 425.645 237.51 425.645 51.9011 218.873 237.51 218.873 -383.143 GPRESSURE: 48646500 228.04 467.823 392.57 466.426 -37.0097 341.333 200.38 213.821 -180.921 PRESSAVG: 48646500 0.445009 -36.8223 0.554946 -36.8223 21.4652 -12.0985 0.554946 -12.0985 2.92546 GPRESSAVG: 48646500 1.60146 -38.9 1.12319 -35.7478 22.3105 -12.0629 -0.0132169 -11.7018 3.82895 TIMING: 48646500 CPU: 96546.5, 0.0097122/step Wall: 96546.5, 0.0097122/step, 3.65152 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48646500 1855.2072 10495.3597 6902.1829 94.9890 -81599.0662 710.2180 0.0000 0.0000 24431.4135 -37109.6958 310.4776 -61541.1094 -36928.9347 310.5880 3.7288 3.3697 350049.2879 8.2786 9.2470 PRESSURE: 48647000 148.936 -67.1741 149.946 -67.1741 246.349 -185.329 149.946 -185.329 -171.51 GPRESSURE: 48647000 154.099 -118.481 375.474 -180.782 253.392 -87.8198 141.967 -198.25 -147.951 PRESSAVG: 48647000 -3.49612 -21.3512 81.7029 -21.3512 0.00333687 34.9897 81.7029 34.9897 -7.90483 GPRESSAVG: 48647000 -3.4553 -19.6919 81.8453 -21.5168 -0.729458 34.3811 81.7574 36.8162 -7.82769 TIMING: 48647000 CPU: 96551.3, 0.00967574/step Wall: 96551.3, 0.00967574/step, 3.63647 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48647000 1901.1439 10421.0140 6911.7623 88.6475 -81192.3369 528.4219 0.0000 0.0000 24384.5281 -36956.8192 309.8818 -61341.3473 -36775.6754 310.1197 74.5918 86.5133 350016.6685 -3.7992 -4.0042 LDB: ============= START OF LOAD BALANCING ============== 96556.4 LDB: ============== END OF LOAD BALANCING =============== 96556.4 LDB: =============== DONE WITH MIGRATION ================ 96556.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96556.8 LDB: Largest compute 100 load 0.045254 is 13.7% of average load 0.329384 LDB: Average compute 0.012430 is 3.8% of average load 0.329384 LDB: TIME 96556.8 LOAD: AVG 0.329384 MAX 0.360421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96556.8 LOAD: AVG 0.329384 MAX 0.360421 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96556.8 LOAD: AVG 0.329384 MAX 0.348793 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96556.8 LDB: =============== DONE WITH MIGRATION ================ 96556.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48647500 -151.683 110.184 -40.6897 110.184 242.349 -233.798 -40.6897 -233.798 -182.968 GPRESSURE: 48647500 -130.24 83.2317 -252.551 96.4821 210.362 -89.5446 135.069 -235.234 -158.873 PRESSAVG: 48647500 -17.5292 -18.7793 8.22851 -18.7793 20.0395 -10.2134 8.22851 -10.2134 -5.77442 GPRESSAVG: 48647500 -17.7977 -20.8953 7.61346 -19.1206 20.8268 -8.02711 8.79869 -11.1714 -6.48498 TIMING: 48647500 CPU: 96556.2, 0.0097363/step Wall: 96556.2, 0.0097363/step, 3.65787 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48647500 1946.2788 10529.5388 6865.7298 87.1836 -81513.8695 824.3065 0.0000 0.0000 24405.6211 -36855.2108 310.1498 -61260.8319 -36683.2320 311.2907 -30.7672 -26.2503 350096.5117 -1.0880 -1.1520 PRESSURE: 48648000 147.823 32.3429 -306.599 32.3429 -186.652 201.684 -306.599 201.684 -639.965 GPRESSURE: 48648000 28.7811 68.2232 -271.907 54.3102 -169.234 92.1348 -30.927 290.538 -495.584 PRESSAVG: 48648000 -19.5374 38.4555 5.47998 38.4555 -30.6832 -0.739291 5.47998 -0.739291 -3.16523 GPRESSAVG: 48648000 -18.6352 40.6087 6.68348 39.9665 -31.1552 -0.599181 6.47805 0.490357 -2.40874 TIMING: 48648000 CPU: 96561, 0.00964197/step Wall: 96561, 0.00964197/step, 3.62109 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48648000 1903.3863 10550.3996 6862.7984 93.6619 -81233.4465 445.5122 0.0000 0.0000 24348.0363 -37029.6517 309.4180 -61377.6880 -36852.8262 310.6393 -226.2648 -212.0126 349718.5318 -17.7953 -17.3997 PRESSURE: 48648500 -544.428 177.65 -124.391 177.65 82.6829 115.526 -124.391 115.526 216.998 GPRESSURE: 48648500 -414.422 216.197 -140.453 175.868 -67.0325 28.5092 -62.8969 32.1963 296.798 PRESSAVG: 48648500 -17.2538 -8.57469 -26.5154 -8.57469 -39.5946 -3.20595 -26.5154 -3.20595 -24.5488 GPRESSAVG: 48648500 -17.3096 -10.7181 -25.2929 -10.3013 -41.894 -5.46354 -26.002 -3.90486 -25.6107 TIMING: 48648500 CPU: 96565.9, 0.00975635/step Wall: 96565.9, 0.00975635/step, 3.66269 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48648500 1878.3972 10465.6606 6853.5287 87.9337 -81431.8639 593.8358 0.0000 0.0000 24382.1110 -37170.3970 309.8510 -61552.5080 -36994.7113 310.5735 -81.5822 -61.5523 349284.5952 -27.1324 -28.2715 LDB: ============= START OF LOAD BALANCING ============== 96571.9 LDB: ============== END OF LOAD BALANCING =============== 96571.9 LDB: =============== DONE WITH MIGRATION ================ 96571.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96572.3 LDB: Largest compute 100 load 0.044733 is 13.4% of average load 0.332830 LDB: Average compute 0.012469 is 3.7% of average load 0.332830 LDB: TIME 96572.3 LOAD: AVG 0.33283 MAX 0.367385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96572.4 LOAD: AVG 0.33283 MAX 0.367385 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96572.4 LOAD: AVG 0.33283 MAX 0.352234 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96572.4 LDB: =============== DONE WITH MIGRATION ================ 96572.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48649000 170.336 157.502 265.251 157.502 -746.705 -97.7561 265.251 -97.7561 15.8648 GPRESSURE: 48649000 65.0975 73.7164 -22.3788 227.849 -427.873 -136.114 415.592 -155.652 -141.166 PRESSAVG: 48649000 27.3325 -34.1863 -12.8344 -34.1863 32.7518 56.9999 -12.8344 56.9999 -0.182712 GPRESSAVG: 48649000 25.4445 -33.2636 -14.3245 -36.2323 30.883 55.9747 -12.8091 57.2406 -0.476828 TIMING: 48649000 CPU: 96570.8, 0.00974701/step Wall: 96570.8, 0.00974701/step, 3.65784 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48649000 1907.4557 10361.1980 6893.6111 101.9408 -81705.2423 768.0183 0.0000 0.0000 24352.3730 -37320.6454 309.4731 -61673.0184 -37144.6864 308.9179 -186.8348 -167.9803 350528.6845 19.9672 18.6169 PRESSURE: 48649500 -213.808 -321.504 42.8791 -321.504 -265.6 -166.307 42.8791 -166.307 91.3706 GPRESSURE: 48649500 -219.185 -308.305 -6.28792 -279.631 -217.056 -201.498 36.0437 -100.476 86.7228 PRESSAVG: 48649500 -31.4513 -74.7295 27.0483 -74.7295 14.4633 37.3445 27.0483 37.3445 -12.976 GPRESSAVG: 48649500 -31.5724 -76.6604 27.3902 -73.4264 14.9227 36.9589 26.8507 36.9226 -13.5674 TIMING: 48649500 CPU: 96575.6, 0.00973963/step Wall: 96575.6, 0.00973963/step, 3.65371 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48649500 1845.7037 10468.6060 6842.6636 86.6051 -81670.1163 628.5174 0.0000 0.0000 24366.3262 -37431.6943 309.6504 -61798.0205 -37254.8713 308.2574 -129.3459 -116.5061 349707.2629 -9.9880 -10.0723 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 -160.559 324.925 102.933 324.925 -245.666 -110.021 102.933 -110.021 -114.319 GPRESSURE: 48650000 -5.27199 207.329 9.98766 196.167 -262.209 -101.724 17.9086 184.355 -147.414 PRESSAVG: 48650000 -52.9989 -22.5556 -11.6469 -22.5556 24.5049 -3.17347 -11.6469 -3.17347 10.8633 GPRESSAVG: 48650000 -53.5866 -23.0798 -11.9578 -20.739 25.1889 -1.33071 -10.2926 -4.10861 11.5955 TIMING: 48650000 CPU: 96580.6, 0.00986008/step Wall: 96580.6, 0.00986008/step, 3.69753 hours remaining, 3952.265625 MB of memory 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 1906.1177 10458.7292 6821.6556 81.4330 -81531.9391 688.6801 0.0000 0.0000 24408.5754 -37166.7481 310.1874 -61575.3236 -36997.0132 309.2500 -173.5148 -138.2984 348748.7504 -5.8769 -5.6007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48650000 PRESSURE: 48650500 -164.552 -188.723 -312.452 -188.723 46.7712 40.2156 -312.452 40.2156 -199.505 GPRESSURE: 48650500 -109.544 -366.717 -272.632 -270.114 111.793 129.626 -310.788 -132.628 -254.022 PRESSAVG: 48650500 5.49252 15.0964 -23.4733 15.0964 12.9686 -37.5306 -23.4733 -37.5306 -20.4252 GPRESSAVG: 48650500 4.16009 16.5705 -22.2014 15.712 14.2445 -38.3602 -23.2153 -35.4311 -21.863 TIMING: 48650500 CPU: 96585.4, 0.00971731/step Wall: 96585.4, 0.00971731/step, 3.64264 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48650500 1963.5594 10629.2311 6805.5848 80.3715 -81451.8020 613.8018 0.0000 0.0000 24280.4902 -37078.7632 308.5596 -61359.2534 -36900.0093 310.6687 -105.7622 -83.9243 349072.2052 -0.6547 -1.1528 LDB: ============= START OF LOAD BALANCING ============== 96587.6 LDB: ============== END OF LOAD BALANCING =============== 96587.6 LDB: =============== DONE WITH MIGRATION ================ 96587.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96588 LDB: Largest compute 100 load 0.044177 is 13.3% of average load 0.331120 LDB: Average compute 0.012504 is 3.8% of average load 0.331120 LDB: TIME 96588 LOAD: AVG 0.33112 MAX 0.355536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96588 LOAD: AVG 0.33112 MAX 0.355536 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96588 LOAD: AVG 0.33112 MAX 0.349688 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96588 LDB: =============== DONE WITH MIGRATION ================ 96588 Info: useSync: 1 useProxySync: 0 PRESSURE: 48651000 344.617 -94.3174 278.731 -94.3174 659.682 140.714 278.731 140.714 91.9714 GPRESSURE: 48651000 328.83 -24.6652 384.75 -126.332 529.271 207.97 183.261 114.965 254.248 PRESSAVG: 48651000 23.1123 -4.38137 -46.3746 -4.38137 -25.4278 0.831588 -46.3746 0.831588 19.6416 GPRESSAVG: 48651000 22.7791 -3.75709 -46.2437 -4.29538 -25.6511 -0.739489 -46.3104 1.05668 20.5395 TIMING: 48651000 CPU: 96590.3, 0.00974807/step Wall: 96590.3, 0.00974807/step, 3.65282 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48651000 1883.0478 10543.4606 6853.1944 89.0749 -81461.3704 567.1129 0.0000 0.0000 24547.0240 -36978.4558 311.9468 -61525.4798 -36795.5460 310.6453 365.4235 370.7827 348782.3479 5.7754 5.8891 PRESSURE: 48651500 184.822 -34.3702 -299.225 -34.3702 1281.18 -378.694 -299.225 -378.694 -8.20487 GPRESSURE: 48651500 239.705 43.3843 -171.141 69.1935 1313.26 -552.24 -186.422 -96.1296 4.45459 PRESSAVG: 48651500 0.681775 11.6401 -16.1305 11.6401 82.3539 -45.2643 -16.1305 -45.2643 -6.76145 GPRESSAVG: 48651500 1.21607 8.95729 -16.2876 11.8677 83.8763 -43.3123 -16.6775 -46.3812 -7.30213 TIMING: 48651500 CPU: 96595.2, 0.00977078/step Wall: 96595.2, 0.00977078/step, 3.65997 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48651500 1927.1595 10392.3983 6887.5544 81.7764 -81588.0047 780.0503 0.0000 0.0000 24222.3004 -37296.7654 307.8201 -61519.0658 -37113.0726 309.5038 485.9312 519.1389 348860.8724 25.4247 25.9301 PRESSURE: 48652000 -7.29959 -57.0599 -132.961 -57.0599 202.56 248.242 -132.961 248.242 141.483 GPRESSURE: 48652000 287.922 -156.531 -56.0556 -26.7552 89.9847 190.53 -201.636 326.343 19.6493 PRESSAVG: 48652000 -59.93 -31.3799 -69.0186 -31.3799 38.5862 4.35952 -69.0186 4.35952 24.4698 GPRESSAVG: 48652000 -61.3041 -31.7747 -68.1634 -28.7737 37.4163 4.15795 -71.3792 5.63302 23.9118 TIMING: 48652000 CPU: 96600.1, 0.00977067/step Wall: 96600.1, 0.00977067/step, 3.65857 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48652000 1936.3963 10458.1009 6925.5321 83.8806 -81594.0555 666.2725 0.0000 0.0000 24308.6844 -37215.1888 308.9179 -61523.8731 -37048.2073 309.8512 112.2480 132.5188 350037.0191 1.0420 0.0080 LDB: ============= START OF LOAD BALANCING ============== 96603.2 LDB: ============== END OF LOAD BALANCING =============== 96603.2 LDB: =============== DONE WITH MIGRATION ================ 96603.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96603.6 LDB: Largest compute 2613 load 0.041455 is 12.6% of average load 0.329652 LDB: Average compute 0.012468 is 3.8% of average load 0.329652 LDB: TIME 96603.6 LOAD: AVG 0.329652 MAX 0.351827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96603.6 LOAD: AVG 0.329652 MAX 0.351827 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96603.6 LOAD: AVG 0.329652 MAX 0.348047 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96603.6 LDB: =============== DONE WITH MIGRATION ================ 96603.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48652500 -230.895 -32.1724 213.028 -32.1724 732.234 -91.2389 213.028 -91.2389 51.0283 GPRESSURE: 48652500 -22.1294 -97.8282 120.152 100.345 491.53 -174.682 252.938 -189.656 83.0443 PRESSAVG: 48652500 -65.5845 -38.4783 -30.2558 -38.4783 76.7249 8.60251 -30.2558 8.60251 -2.09796 GPRESSAVG: 48652500 -66.4212 -36.4391 -32.1104 -39.77 75.4968 8.34234 -29.8383 9.06267 -2.0881 TIMING: 48652500 CPU: 96605, 0.00979782/step Wall: 96605, 0.00979782/step, 3.66738 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48652500 1896.0779 10405.4289 6871.7528 83.5187 -81778.4301 723.3806 0.0000 0.0000 24516.9421 -37281.3290 311.5645 -61798.2711 -37102.7357 309.2656 184.1225 184.1483 350219.1864 3.0142 2.3292 PRESSURE: 48653000 348.996 80.5462 147.247 80.5462 350.607 -154.792 147.247 -154.792 -397.786 GPRESSURE: 48653000 311.152 115.013 57.885 122.018 383.217 -133.536 178.323 -117.296 -345.489 PRESSAVG: 48653000 -28.1994 53.4937 19.7051 53.4937 36.2207 -12.9299 19.7051 -12.9299 -8.27601 GPRESSAVG: 48653000 -28.8037 52.5229 18.7441 55.6011 36.1888 -13.6979 18.9147 -13.3456 -7.12775 TIMING: 48653000 CPU: 96609.8, 0.00973686/step Wall: 96609.8, 0.00973686/step, 3.64321 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48653000 1949.6111 10537.8186 6959.4054 102.9334 -81903.4620 845.6152 0.0000 0.0000 24325.2224 -37182.8558 309.1281 -61508.0782 -37016.1342 310.4293 100.6059 116.2933 349781.2007 -0.0849 0.0858 PRESSURE: 48653500 -49.4709 -230.453 -120.11 -230.453 479.191 283.166 -120.11 283.166 1003.07 GPRESSURE: 48653500 126.286 -43.9272 -296.63 -149.697 327.161 248.634 -189.813 365.927 1013.48 PRESSAVG: 48653500 27.3212 31.317 28.7201 31.317 28.6528 36.3185 28.7201 36.3185 13.5844 GPRESSAVG: 48653500 26.2944 31.5165 26.8239 31.5265 31.2567 37.2002 29.8973 34.6481 11.3439 TIMING: 48653500 CPU: 96614.7, 0.00978672/step Wall: 96614.7, 0.00978672/step, 3.6605 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48653500 1898.6394 10573.0024 6894.1499 98.2526 -81546.2224 699.7204 0.0000 0.0000 24395.7265 -36986.7311 310.0241 -61382.4576 -36803.3404 309.9920 477.5970 488.9761 350018.0776 23.1861 22.9650 LDB: ============= START OF LOAD BALANCING ============== 96618.9 LDB: ============== END OF LOAD BALANCING =============== 96618.9 LDB: =============== DONE WITH MIGRATION ================ 96618.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96619.2 LDB: Largest compute 107 load 0.042813 is 12.9% of average load 0.331159 LDB: Average compute 0.012460 is 3.8% of average load 0.331159 LDB: TIME 96619.2 LOAD: AVG 0.331159 MAX 0.357779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96619.3 LOAD: AVG 0.331159 MAX 0.357779 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96619.3 LOAD: AVG 0.331159 MAX 0.350038 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96619.3 LDB: =============== DONE WITH MIGRATION ================ 96619.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48654000 263.155 -172.494 95.2815 -172.494 217.862 141.829 95.2815 141.829 -157.733 GPRESSURE: 48654000 53.8665 -321.151 70.6773 -289.578 240.499 178.594 44.915 240.13 45.1523 PRESSAVG: 48654000 -14.0979 45.7511 -18.2231 45.7511 27.1278 13.4371 -18.2231 13.4371 18.6332 GPRESSAVG: 48654000 -14.9306 44.4759 -17.5068 45.3688 28.0254 12.5909 -20.0963 14 18.889 TIMING: 48654000 CPU: 96619.6, 0.00981435/step Wall: 96619.6, 0.00981435/step, 3.66948 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48654000 1959.8612 10412.4897 6921.2013 87.8061 -81555.9340 817.0815 0.0000 0.0000 24297.3382 -37060.1560 308.7737 -61357.4942 -36876.3156 310.5749 107.7613 113.1725 351124.1235 10.5544 10.6613 PRESSURE: 48654500 397.868 253.608 -240.594 253.608 215.306 130.037 -240.594 130.037 440.573 GPRESSURE: 48654500 452.646 186.633 -176.742 339.753 313.073 142.36 13.0145 197.235 349.508 PRESSAVG: 48654500 -34.808 9.21867 1.74182 9.21867 46.4489 33.4265 1.74182 33.4265 -14.2137 GPRESSAVG: 48654500 -34.1013 10.2988 2.23066 9.23188 44.7571 35.7088 0.456693 30.9825 -13.8722 TIMING: 48654500 CPU: 96624.5, 0.00984044/step Wall: 96624.5, 0.00984044/step, 3.67787 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48654500 1897.8205 10405.0992 6873.4757 91.0272 -81571.6499 878.6122 0.0000 0.0000 24390.4761 -37035.1389 309.9573 -61425.6151 -36860.8687 309.3451 351.2493 371.7425 350831.3149 -0.8576 -1.0721 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 -472.631 -10.725 -197.988 -10.725 -290.76 8.18345 -197.988 8.18345 -159.044 GPRESSURE: 48655000 -362.523 -120.982 -9.56264 162.516 -268.202 -45.2558 -363.297 -27.9512 -242.081 PRESSAVG: 48655000 -69.3234 26.5122 -0.708219 26.5122 73.9809 0.190733 -0.708219 0.190734 -1.79207 GPRESSAVG: 48655000 -69.3394 24.8089 -0.669952 27.5304 74.5739 -2.15436 -0.988948 0.323714 -1.15805 TIMING: 48655000 CPU: 96629.4, 0.00980443/step Wall: 96629.4, 0.00980443/step, 3.66304 hours remaining, 3952.265625 MB of memory 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 1966.1239 10452.4420 6857.0230 89.1188 -81382.1559 628.9492 0.0000 0.0000 24687.8622 -36700.6367 313.7366 -61388.4990 -36516.2321 311.4639 -307.4784 -290.9352 351206.9008 0.9551 1.3588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48655000 LDB: ============= START OF LOAD BALANCING ============== 96634.5 LDB: ============== END OF LOAD BALANCING =============== 96634.6 LDB: =============== DONE WITH MIGRATION ================ 96634.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96634.9 LDB: Largest compute 98 load 0.042916 is 12.9% of average load 0.332707 LDB: Average compute 0.012500 is 3.8% of average load 0.332707 LDB: TIME 96634.9 LOAD: AVG 0.332707 MAX 0.3591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96635 LOAD: AVG 0.332707 MAX 0.3591 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96635 LOAD: AVG 0.332707 MAX 0.352274 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96635 LDB: =============== DONE WITH MIGRATION ================ 96635 Info: useSync: 1 useProxySync: 0 PRESSURE: 48655500 445.897 -185.181 -178.762 -185.181 264.969 -565.53 -178.762 -565.53 735.897 GPRESSURE: 48655500 358.432 -147.732 -221.373 -155.02 474.233 -485.714 -130.407 -541.583 771.86 PRESSAVG: 48655500 -56.112 -29.0889 -33.9092 -29.0889 66.877 -21.5153 -33.9092 -21.5153 -19.2928 GPRESSAVG: 48655500 -56.4953 -26.8537 -34.9781 -29.9085 66.936 -21.4056 -34.0734 -20.3306 -17.3549 TIMING: 48655500 CPU: 96634.3, 0.00974426/step Wall: 96634.3, 0.00974426/step, 3.63921 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48655500 1906.6293 10475.0485 6816.8574 100.0099 -81258.4586 658.9778 0.0000 0.0000 24316.5326 -36984.4033 309.0177 -61300.9358 -36804.3689 311.0857 482.2545 534.8418 350207.5793 -2.8426 -2.3047 PRESSURE: 48656000 -74.2563 44.6047 -145.214 44.6047 397.599 -91.9166 -145.214 -91.9166 -188.555 GPRESSURE: 48656000 -8.61279 183.351 -53.4334 9.3599 423.99 -154.175 -28.5772 -31.5675 -178.636 PRESSAVG: 48656000 -110.1 26.4299 -18.6537 26.4299 115.341 -3.10045 -18.6537 -3.10045 2.12056 GPRESSAVG: 48656000 -109.274 25.0294 -18.5679 27.6121 114.856 -2.07816 -20.6194 -3.22089 2.44949 TIMING: 48656000 CPU: 96639.2, 0.00969569/step Wall: 96639.2, 0.00969569/step, 3.61973 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48656000 1860.9495 10446.5320 6923.6067 91.3491 -81436.0396 762.5139 0.0000 0.0000 24431.8847 -36919.2037 310.4836 -61351.0884 -36746.2345 311.0320 44.9292 78.9137 351327.1103 2.4537 2.6773 PRESSURE: 48656500 -527.715 52.0539 -60.3402 52.0539 -143.516 65.3398 -60.3402 65.3398 -144.086 GPRESSURE: 48656500 -560.88 73.3513 -70.1402 64.0205 -139.928 259.719 55.848 3.83976 -57.4029 PRESSAVG: 48656500 -15.8181 -9.87573 51.1154 -9.87573 43.68 -43.6271 51.1154 -43.6271 -6.67784 GPRESSAVG: 48656500 -17.6147 -6.93861 50.2087 -10.6672 44.6237 -43.4941 50.7644 -41.9349 -7.2179 TIMING: 48656500 CPU: 96644.1, 0.00977857/step Wall: 96644.1, 0.00977857/step, 3.64931 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48656500 1893.8089 10545.6587 6821.4279 75.1563 -81623.7117 765.5901 0.0000 0.0000 24514.7520 -37007.3179 311.5367 -61522.0699 -36819.5421 310.8469 -271.7724 -252.7369 351323.2673 7.0613 6.5970 LDB: ============= START OF LOAD BALANCING ============== 96650.1 LDB: ============== END OF LOAD BALANCING =============== 96650.1 LDB: =============== DONE WITH MIGRATION ================ 96650.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96650.5 LDB: Largest compute 100 load 0.043155 is 13.1% of average load 0.329008 LDB: Average compute 0.012418 is 3.8% of average load 0.329008 LDB: TIME 96650.5 LOAD: AVG 0.329008 MAX 0.354541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96650.5 LOAD: AVG 0.329008 MAX 0.354541 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96650.5 LOAD: AVG 0.329008 MAX 0.347705 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96650.5 LDB: =============== DONE WITH MIGRATION ================ 96650.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48657000 424.408 -0.980572 213.625 -0.980571 490.848 188.433 213.625 188.433 358.892 GPRESSURE: 48657000 555.8 148.729 210.476 -69.3781 376.844 255.427 137.794 273.402 371.179 PRESSAVG: 48657000 -103.568 -31.5185 45.3448 -31.5185 64.8042 -34.6473 45.3448 -34.6473 -13.7292 GPRESSAVG: 48657000 -106.332 -32.2124 46.0059 -31.3306 65.9325 -35.172 47.0956 -34.6413 -12.9075 TIMING: 48657000 CPU: 96648.9, 0.00973823/step Wall: 96648.9, 0.00973823/step, 3.6329 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48657000 1844.1569 10488.4436 6825.9527 82.0421 -81452.1784 704.1876 0.0000 0.0000 24499.0886 -37008.3069 311.3376 -61507.3955 -36821.2526 310.1430 424.7161 434.6078 350867.7678 -17.4975 -17.7690 PRESSURE: 48657500 76.7321 43.1903 -201.194 43.1903 279.904 568.138 -201.194 568.138 288.507 GPRESSURE: 48657500 81.8035 -131.098 -82.5857 49.485 316.249 399.055 -365.136 577.633 333.239 PRESSAVG: 48657500 -14.9755 -2.62487 -9.42562 -2.62487 33.157 -0.115801 -9.42562 -0.115801 6.91208 GPRESSAVG: 48657500 -15.2354 -4.13921 -10.4645 -3.26464 32.7962 -0.165124 -10.5045 -0.949286 7.326 TIMING: 48657500 CPU: 96653.8, 0.00979228/step Wall: 96653.8, 0.00979228/step, 3.65171 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48657500 1919.0844 10346.5072 6884.2452 98.2262 -81397.3761 612.8085 0.0000 0.0000 24491.2212 -37045.2834 311.2376 -61536.5046 -36866.2428 310.8062 215.0476 243.7639 350056.6298 8.3645 8.2956 PRESSURE: 48658000 276.195 249.778 349.751 249.778 575.858 218.7 349.751 218.7 156.81 GPRESSURE: 48658000 111.852 306.327 205.115 245.705 550.49 190.65 427.991 227.931 365.133 PRESSAVG: 48658000 -12.0023 -7.10998 80.9952 -7.10998 15.9814 -18.0837 80.9952 -18.0837 37.5297 GPRESSAVG: 48658000 -11.5674 -5.89443 82.7072 -8.22224 16.4712 -18.0225 83.4 -17.8195 37.1133 TIMING: 48658000 CPU: 96658.7, 0.00979594/step Wall: 96658.7, 0.00979594/step, 3.65171 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48658000 1924.4943 10399.8378 6872.3692 83.3662 -81500.9867 713.0539 0.0000 0.0000 24351.2790 -37156.5864 309.4592 -61507.8654 -36981.1191 309.4902 336.2876 342.4917 349011.6768 13.8363 14.0057 PRESSURE: 48658500 39.8717 370.702 79.0027 370.702 54.5671 -155.728 79.0027 -155.728 -328.615 GPRESSURE: 48658500 -34.5858 410.902 -72.2585 386.435 121.549 -309.198 186.585 -30.097 -243.459 PRESSAVG: 48658500 22.7719 4.62716 47.8618 4.62716 17.7956 23.9435 47.8618 23.9435 -26.2207 GPRESSAVG: 48658500 23.5846 4.72843 50.2811 5.05255 17.5255 20.9603 46.5914 25.6493 -25.7252 TIMING: 48658500 CPU: 96663.6, 0.00975398/step Wall: 96663.6, 0.00975398/step, 3.63471 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48658500 1931.2466 10567.7187 6881.9111 79.0878 -82007.5820 840.5672 0.0000 0.0000 24476.5856 -37230.4650 311.0516 -61707.0506 -37059.2232 309.6698 -78.0588 -52.1652 351185.0734 4.7823 5.1283 LDB: ============= START OF LOAD BALANCING ============== 96665.8 LDB: ============== END OF LOAD BALANCING =============== 96665.8 LDB: =============== DONE WITH MIGRATION ================ 96665.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96666.2 LDB: Largest compute 107 load 0.045297 is 13.8% of average load 0.328925 LDB: Average compute 0.012422 is 3.8% of average load 0.328925 LDB: TIME 96666.2 LOAD: AVG 0.328925 MAX 0.348312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96666.2 LOAD: AVG 0.328925 MAX 0.348312 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96666.2 LOAD: AVG 0.328925 MAX 0.348312 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96666.2 LDB: =============== DONE WITH MIGRATION ================ 96666.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48659000 -235.052 466.385 131.456 466.385 474.315 235.884 131.456 235.884 -242.219 GPRESSURE: 48659000 -337.033 511.603 124.546 335.817 406.91 171.565 40.6306 201.47 2.13219 PRESSAVG: 48659000 -39.6154 -1.96127 67.7288 -1.96127 28.6664 27.4753 67.7288 27.4753 19.4134 GPRESSAVG: 48659000 -40.941 -3.64108 68.5219 -3.58262 30.999 28.9884 67.1981 26.635 20.3327 TIMING: 48659000 CPU: 96668.5, 0.00979325/step Wall: 96668.5, 0.00979325/step, 3.64799 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48659000 1924.5359 10517.7526 6909.9438 100.0848 -81861.3175 781.9978 0.0000 0.0000 24613.0296 -37013.9729 312.7856 -61627.0025 -36819.6103 309.8407 -0.9851 24.0030 351084.3324 2.8214 3.4636 PRESSURE: 48659500 -604.72 162.404 -144.269 162.404 -908.76 -212.778 -144.269 -212.778 -378.185 GPRESSURE: 48659500 -702.936 281.275 -26.0571 89.945 -644.114 -154.683 -120.518 -256.282 -376.411 PRESSAVG: 48659500 -52.852 0.280513 18.2101 0.280513 48.2008 0.868803 18.2101 0.868803 8.94242 GPRESSAVG: 48659500 -52.5371 1.22246 15.1867 0.162574 47.0858 -1.24472 19.3677 1.31908 9.98955 TIMING: 48659500 CPU: 96673.3, 0.00968069/step Wall: 96673.3, 0.00968069/step, 3.60471 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48659500 1863.8296 10443.8060 6910.5647 84.0470 -81268.1259 512.9930 0.0000 0.0000 24136.4514 -37316.4341 306.7292 -61452.8855 -37148.6196 309.7128 -630.5548 -574.4866 351232.1832 1.4304 1.5127 PRESSURE: 48660000 87.1166 126.78 -176.452 126.78 442.375 -334.436 -176.452 -334.436 69.718 GPRESSURE: 48660000 247.511 132.079 -90.683 49.006 310.434 -494.806 22.2404 54.6212 120.083 PRESSAVG: 48660000 -35.1447 -21.9098 3.41182 -21.9098 39.0543 -58.2813 3.41182 -58.2813 -1.23432 GPRESSAVG: 48660000 -34.1218 -21.2904 3.35166 -22.8138 37.4306 -57.0674 3.81142 -59.7311 -2.0861 TIMING: 48660000 CPU: 96678.2, 0.0096753/step Wall: 96678.2, 0.00967529/step, 3.60136 hours remaining, 3952.265625 MB of memory 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 1909.3747 10378.7740 6913.8808 89.3353 -81651.2836 829.5080 0.0000 0.0000 24432.0579 -37098.3529 310.4858 -61530.4108 -36931.1119 309.1139 199.7366 226.0096 350073.6266 0.8917 0.4076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48660000 WRITING COORDINATES TO DCD FILE AT STEP 48660000 WRITING COORDINATES TO RESTART FILE AT STEP 48660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 96681.3 LDB: ============== END OF LOAD BALANCING =============== 96681.3 LDB: =============== DONE WITH MIGRATION ================ 96681.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96681.7 LDB: Largest compute 98 load 0.042766 is 13.0% of average load 0.328598 LDB: Average compute 0.012434 is 3.8% of average load 0.328598 LDB: TIME 96681.7 LOAD: AVG 0.328598 MAX 0.356253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96681.7 LOAD: AVG 0.328598 MAX 0.356253 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96681.7 LOAD: AVG 0.328598 MAX 0.347332 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96681.7 LDB: =============== DONE WITH MIGRATION ================ 96681.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48660500 -102.714 -187.52 357.086 -187.52 -78.5347 149.539 357.086 149.539 -107.196 GPRESSURE: 48660500 -138.892 -54.6706 333.379 -177.913 49.2442 127.911 289.054 56.3431 -165.584 PRESSAVG: 48660500 -3.52395 -4.56225 74.6347 -4.56225 87.495 -34.5861 74.6347 -34.5861 12.5087 GPRESSAVG: 48660500 -3.53966 -5.83671 75.3746 -5.83751 87.8747 -34.2531 73.6424 -34.309 13.4276 TIMING: 48660500 CPU: 96683, 0.00975912/step Wall: 96683, 0.00975912/step, 3.63121 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48660500 1911.1216 10332.1777 6926.1581 94.4632 -81261.3885 561.9535 0.0000 0.0000 24496.3521 -36939.1622 311.3028 -61435.5143 -36763.6898 310.8745 -96.1481 -85.0770 350881.9582 32.1599 32.5875 PRESSURE: 48661000 209.428 43.4455 118.431 43.4455 378.597 -435.648 118.431 -435.648 130.77 GPRESSURE: 48661000 124.861 -46.3677 278.254 119.818 448.522 -374.668 115.463 -226.938 160.522 PRESSAVG: 48661000 -54.9272 -30.8966 20.301 -30.8966 61.1616 -4.98783 20.301 -4.98783 -31.8893 GPRESSAVG: 48661000 -54.6596 -29.7465 21.876 -29.8306 60.6553 -3.96888 19.0711 -6.62155 -32.1208 TIMING: 48661000 CPU: 96687.9, 0.00975409/step Wall: 96687.9, 0.00975409/step, 3.62798 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48661000 1912.7171 10369.5704 6864.6000 94.4819 -81430.8320 722.6655 0.0000 0.0000 24388.1432 -37078.6539 309.9277 -61466.7971 -36901.5265 310.0160 239.5983 244.6351 350599.1650 -8.5516 -8.7084 PRESSURE: 48661500 400.551 -158.627 105.336 -158.627 -29.5226 115.198 105.336 115.198 313.457 GPRESSURE: 48661500 435.019 -272.214 125.21 -91.1708 76.1219 54.7349 260.166 -40.7513 243.936 PRESSAVG: 48661500 49.1295 -23.2932 46.4054 -23.2932 16.4103 15.088 46.4054 15.088 -38.8356 GPRESSAVG: 48661500 50.3027 -23.71 46.6626 -25.0372 16.5782 14.9281 46.2898 16.2093 -37.4772 TIMING: 48661500 CPU: 96692.8, 0.00976732/step Wall: 96692.8, 0.00976732/step, 3.63154 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48661500 1942.1722 10486.3499 6878.1246 82.4865 -81407.6671 616.5876 0.0000 0.0000 24327.0644 -37074.8819 309.1515 -61401.9464 -36893.4614 309.6598 228.1618 251.6926 351801.4219 8.9014 9.8012 LDB: ============= START OF LOAD BALANCING ============== 96696.9 LDB: ============== END OF LOAD BALANCING =============== 96696.9 LDB: =============== DONE WITH MIGRATION ================ 96696.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96697.3 LDB: Largest compute 100 load 0.045325 is 13.8% of average load 0.328846 LDB: Average compute 0.012367 is 3.8% of average load 0.328846 LDB: TIME 96697.3 LOAD: AVG 0.328846 MAX 0.354892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96697.3 LOAD: AVG 0.328846 MAX 0.354892 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96697.3 LOAD: AVG 0.328846 MAX 0.348028 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96697.3 LDB: =============== DONE WITH MIGRATION ================ 96697.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48662000 452.535 139.384 346.977 139.384 -90.9642 61.4231 346.977 61.4231 -505.936 GPRESSURE: 48662000 443.505 238.259 315.435 73.311 9.09862 -103.742 399.22 124.769 -560.094 PRESSAVG: 48662000 -14.6261 -42.7515 4.80954 -42.7515 35.0703 32.9366 4.80954 32.9366 16.8507 GPRESSAVG: 48662000 -15.6022 -44.148 3.49094 -40.6393 34.8405 32.913 6.89185 31.8687 15.8167 TIMING: 48662000 CPU: 96697.7, 0.00971424/step Wall: 96697.7, 0.00971424/step, 3.61046 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48662000 1904.8571 10456.3354 6943.8204 74.1932 -81351.1203 733.0786 0.0000 0.0000 24288.1068 -36950.7287 308.6564 -61238.8355 -36768.6016 311.3806 -48.1219 -35.8301 351718.3978 12.4316 11.6850 PRESSURE: 48662500 693.559 -261.307 243.43 -261.307 128.807 -41.7448 243.43 -41.7448 15.5927 GPRESSURE: 48662500 718.712 -14.5315 195.834 -185.835 47.5967 29.573 145.665 -56.1604 140.628 PRESSAVG: 48662500 -58.9299 -60.4038 37.9193 -60.4038 29.6464 14.3297 37.9193 14.3297 -9.43024 GPRESSAVG: 48662500 -61.9653 -58.7934 37.7602 -58.8609 30.0506 14.6619 39.842 13.4552 -9.27803 TIMING: 48662500 CPU: 96702.5, 0.00964994/step Wall: 96702.5, 0.00964994/step, 3.58522 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48662500 1856.1381 10471.6331 6864.6809 77.9484 -81422.8842 666.5454 0.0000 0.0000 24448.3509 -37037.5874 310.6928 -61485.9383 -36843.3466 309.8120 279.3194 302.3123 350337.7876 -12.9046 -13.7309 PRESSURE: 48663000 247.797 -145.187 50.5598 -145.187 621.137 232.394 50.5598 232.394 7.35267 GPRESSURE: 48663000 262.746 27.8674 33.6839 120.803 600.157 257.771 262.548 209.904 79.3393 PRESSAVG: 48663000 3.70842 -16.1991 68.462 -16.1991 24.0271 -21.2295 68.462 -21.2295 8.00391 GPRESSAVG: 48663000 3.4046 -15.8631 66.8814 -16.1269 24.4172 -21.3845 69.3286 -19.0152 8.0985 TIMING: 48663000 CPU: 96707.3, 0.00967338/step Wall: 96707.3, 0.00967338/step, 3.59259 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48663000 1943.9299 10450.3683 6853.0413 88.7783 -81849.4771 1018.0545 0.0000 0.0000 24419.9769 -37075.3280 310.3322 -61495.3048 -36896.4327 309.7274 292.0955 314.0808 350500.4605 11.9131 11.9734 LDB: ============= START OF LOAD BALANCING ============== 96712.4 LDB: ============== END OF LOAD BALANCING =============== 96712.4 LDB: =============== DONE WITH MIGRATION ================ 96712.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96712.8 LDB: Largest compute 100 load 0.048112 is 14.6% of average load 0.329790 LDB: Average compute 0.012453 is 3.8% of average load 0.329790 LDB: TIME 96712.8 LOAD: AVG 0.32979 MAX 0.3634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96712.8 LOAD: AVG 0.32979 MAX 0.3634 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96712.8 LOAD: AVG 0.32979 MAX 0.34929 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96712.8 LDB: =============== DONE WITH MIGRATION ================ 96712.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48663500 -273.736 -251.207 -545.148 -251.207 4.7657 302.506 -545.148 302.506 -199.291 GPRESSURE: 48663500 -207.722 -308.41 -420.769 66.7682 82.3355 224.585 -224.743 187.92 -257.54 PRESSAVG: 48663500 -76.902 12.2113 37.8653 12.2113 80.3314 28.2227 37.8653 28.2227 2.76768 GPRESSAVG: 48663500 -75.0373 9.96775 37.6493 12.0456 80.7831 28.7491 37.3677 30.1422 3.91574 TIMING: 48663500 CPU: 96712.2, 0.0096827/step Wall: 96712.2, 0.0096827/step, 3.5947 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48663500 1866.0229 10378.0797 6820.5758 84.6615 -81254.0386 522.0441 0.0000 0.0000 24571.7303 -37010.9243 312.2607 -61582.6546 -36837.8655 310.8236 -156.0871 -127.6420 351156.9632 2.0657 3.2205 PRESSURE: 48664000 -541.198 -5.95235 -64.7958 -5.95235 49.5231 -147.31 -64.7958 -147.31 399.129 GPRESSURE: 48664000 -457.896 -107.319 152.177 126.897 159.13 44.3102 -241.556 -177.017 253.397 PRESSAVG: 48664000 -52.6984 -9.79487 17.0752 -9.79487 25.2828 6.99816 17.0752 6.99816 16.5012 GPRESSAVG: 48664000 -50.816 -10.2338 15.94 -10.0336 25.8245 6.21757 16.0964 6.873 13.3819 TIMING: 48664000 CPU: 96717, 0.00970305/step Wall: 96717, 0.00970305/step, 3.60091 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48664000 1907.8435 10301.6280 6905.7022 85.9934 -81349.0917 613.5909 0.0000 0.0000 24461.6218 -37072.7119 310.8615 -61534.3337 -36890.8556 309.8563 -30.8487 -15.1229 350888.8508 -3.6381 -3.8699 PRESSURE: 48664500 761.131 181.335 -224.021 181.335 267.8 249.693 -224.021 249.693 -155.828 GPRESSURE: 48664500 819.158 61.8054 -192.942 340.56 292.415 240.072 -324.241 205.275 -173.276 PRESSAVG: 48664500 -63.2708 -23.3509 59.2948 -23.3509 53.771 11.8375 59.2948 11.8375 -11.9134 GPRESSAVG: 48664500 -64.3746 -23.1306 59.8984 -23.0358 53.9505 12.3215 58.0158 12.0066 -11.3117 TIMING: 48664500 CPU: 96721.9, 0.00975598/step Wall: 96721.9, 0.00975598/step, 3.6192 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48664500 1873.5993 10246.0546 6903.7724 99.8184 -81593.7571 866.3666 0.0000 0.0000 24492.5912 -37111.5546 311.2550 -61604.1458 -36932.9661 309.5214 291.0345 312.7652 350120.9858 -7.1378 -7.2452 LDB: ============= START OF LOAD BALANCING ============== 96728 LDB: ============== END OF LOAD BALANCING =============== 96728 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96728 LDB: ============= START OF LOAD BALANCING ============== 96728.4 LDB: Largest compute 100 load 0.046641 is 14.2% of average load 0.329564 LDB: Average compute 0.012417 is 3.8% of average load 0.329564 LDB: TIME 96728.4 LOAD: AVG 0.329564 MAX 0.356741 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96728.4 LOAD: AVG 0.329564 MAX 0.356741 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96728.4 LOAD: AVG 0.329564 MAX 0.347858 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96728.4 LDB: =============== DONE WITH MIGRATION ================ 96728.4 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 493.643 161.234 -262.189 161.234 480.616 -276.146 -262.189 -276.146 171.909 GPRESSURE: 48665000 523.64 99.4629 -219.317 56.4722 334.561 -186.09 -314.037 -275.554 411.462 PRESSAVG: 48665000 -8.33953 -38.6003 -22.9277 -38.6003 56.7073 16.1447 -22.9277 16.1447 18.1462 GPRESSAVG: 48665000 -8.38382 -37.6573 -24.3243 -40.3513 56.6595 15.8928 -22.8293 15.8698 18.1249 TIMING: 48665000 CPU: 96726.8, 0.00983283/step Wall: 96726.8, 0.00983283/step, 3.64634 hours remaining, 3952.265625 MB of memory 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 1878.1111 10236.5871 6933.7250 100.9491 -81176.0736 695.4752 0.0000 0.0000 24585.4551 -36745.7711 312.4352 -61331.2262 -36562.4169 310.0468 382.0563 423.2210 350331.9605 22.1713 22.1335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48665000 PRESSURE: 48665500 245.996 -200.248 -15.9776 -200.248 446.144 -56.4623 -15.9776 -56.4623 241.761 GPRESSURE: 48665500 329.845 -177.638 -111.005 -124.798 412.074 126.732 -69.0049 48.4865 293.849 PRESSAVG: 48665500 -56.3843 5.34138 46.0462 5.34138 79.5215 -20.0614 46.0462 -20.0614 -2.35258 GPRESSAVG: 48665500 -57.2457 6.80276 47.2899 2.76911 78.8748 -20.1564 46.2734 -19.9296 -2.25789 TIMING: 48665500 CPU: 96731.7, 0.00969329/step Wall: 96731.7, 0.00969329/step, 3.59325 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48665500 1870.6280 10359.4218 6901.0816 90.4002 -81493.6803 770.3341 0.0000 0.0000 24467.2190 -37034.5957 310.9326 -61501.8147 -36855.3143 310.4523 311.3003 345.2562 350282.5774 6.9282 6.4571 PRESSURE: 48666000 -732.532 137.286 147.091 137.286 -71.3019 66.3996 147.091 66.3996 -197.403 GPRESSURE: 48666000 -602.808 21.31 182.645 150.65 33.3933 -138.696 89.1745 85.0567 -349.798 PRESSAVG: 48666000 -34.5756 18.0537 48.8063 18.0537 58.68 -11.6637 48.8063 -11.6637 4.28474 GPRESSAVG: 48666000 -33.4801 16.3673 47.7554 18.6907 60.3553 -11.3373 48.3051 -10.5589 2.44288 TIMING: 48666000 CPU: 96736.5, 0.00971777/step Wall: 96736.5, 0.00971777/step, 3.60097 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48666000 1893.4261 10444.9001 6871.6482 103.2812 -81214.1210 449.4636 0.0000 0.0000 24507.7626 -36943.6392 311.4478 -61451.4018 -36759.1391 310.6070 -333.7456 -306.4042 350962.4942 9.4631 9.7727 PRESSURE: 48666500 112.277 146.275 -40.1596 146.275 42.9561 -356.524 -40.1596 -356.524 -76.2634 GPRESSURE: 48666500 107.771 -136.882 -56.8643 227.444 35.1196 -513.079 -35.8569 -211.728 -15.0141 PRESSAVG: 48666500 -97.6988 27.1323 31.5355 27.1323 112.449 55.4797 31.5355 55.4797 -28.7312 GPRESSAVG: 48666500 -98.4773 26.6001 28.1926 28.2063 111.05 56.1417 31.3166 57.4372 -27.553 TIMING: 48666500 CPU: 96741.4, 0.0097091/step Wall: 96741.4, 0.0097091/step, 3.59641 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48666500 1940.7670 10473.6813 6890.2036 86.3370 -81492.5759 732.6231 0.0000 0.0000 24517.1648 -36851.7991 311.5673 -61368.9639 -36674.1889 310.8939 26.3231 42.6255 352995.7426 -4.6604 -4.9935 LDB: ============= START OF LOAD BALANCING ============== 96743.6 LDB: ============== END OF LOAD BALANCING =============== 96743.6 LDB: =============== DONE WITH MIGRATION ================ 96743.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96744 LDB: Largest compute 100 load 0.046280 is 14.1% of average load 0.328675 LDB: Average compute 0.012380 is 3.8% of average load 0.328675 LDB: TIME 96744 LOAD: AVG 0.328675 MAX 0.363905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96744 LOAD: AVG 0.328675 MAX 0.363905 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96744 LOAD: AVG 0.328675 MAX 0.348228 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96744 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 96744 PRESSURE: 48667000 176.856 149.87 -87.6256 149.87 -123.441 -125.623 -87.6256 -125.623 155.458 GPRESSURE: 48667000 42.9685 36.0027 95.4273 192.43 11.7827 -22.0512 -236.246 24.9615 294.889 PRESSAVG: 48667000 -4.81411 18.6855 4.57477 18.6855 49.0729 -1.26894 4.57477 -1.26894 15.9664 GPRESSAVG: 48667000 -6.29748 20.0162 5.47547 19.6718 49.2637 -0.892421 5.01291 -0.808793 16.7194 TIMING: 48667000 CPU: 96746.2, 0.00965659/step Wall: 96746.2, 0.00965659/step, 3.57562 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48667000 1855.9465 10633.5746 6940.6589 94.5908 -81560.0742 765.4953 0.0000 0.0000 24547.5509 -36722.2573 311.9535 -61269.8082 -36545.3024 311.7557 69.6243 116.5467 351824.0755 20.0750 19.8952 PRESSURE: 48667500 20.4851 -29.5754 -33.8972 -29.5754 293.468 -119.996 -33.8972 -119.996 -42.4464 GPRESSURE: 48667500 -19.9934 -70.2739 -139.945 -102.556 334.888 -186.087 52.4612 210.364 28.536 PRESSAVG: 48667500 -2.34808 32.5783 24.0835 32.5783 43.6134 -0.838335 24.0835 -0.838335 23.1693 GPRESSAVG: 48667500 -1.2752 33.1937 24.4432 33.4674 45.5167 -2.51002 25.4033 -2.36825 21.199 TIMING: 48667500 CPU: 96751, 0.00965709/step Wall: 96751, 0.00965709/step, 3.57446 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48667500 1880.2615 10536.6987 6858.8781 87.8005 -81388.3150 607.6990 0.0000 0.0000 24353.6643 -37063.3129 309.4895 -61416.9771 -36888.2151 311.0015 90.5021 114.4770 351239.1557 21.4782 21.8135 PRESSURE: 48668000 -257.778 198.666 26.1413 198.666 -149.56 -243.294 26.1413 -243.294 233.828 GPRESSURE: 48668000 -297.331 229.623 -61.7188 113.8 2.65515 -50.4248 -103.166 -182.514 179.861 PRESSAVG: 48668000 -0.96699 22.6381 -52.3716 22.6381 69.8988 -9.26889 -52.3716 -9.26889 50.5853 GPRESSAVG: 48668000 -2.29596 25.5167 -52.4064 24.3473 69.7904 -6.69846 -52.8172 -8.68759 50.8384 TIMING: 48668000 CPU: 96755.9, 0.00966487/step Wall: 96755.9, 0.00966487/step, 3.576 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48668000 1922.1993 10456.6746 6860.7596 91.6918 -81425.3824 552.7479 0.0000 0.0000 24488.5147 -37052.7945 311.2032 -61541.3092 -36871.8948 311.1057 -57.8366 -38.2716 349773.7881 39.8390 39.4443 LDB: ============= START OF LOAD BALANCING ============== 96759 LDB: ============== END OF LOAD BALANCING =============== 96759 LDB: =============== DONE WITH MIGRATION ================ 96759 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96759.4 LDB: Largest compute 100 load 0.047724 is 14.5% of average load 0.330201 LDB: Average compute 0.012456 is 3.8% of average load 0.330201 LDB: TIME 96759.4 LOAD: AVG 0.330201 MAX 0.35404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96759.4 LOAD: AVG 0.330201 MAX 0.35404 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96759.4 LOAD: AVG 0.330201 MAX 0.348644 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96759.4 LDB: =============== DONE WITH MIGRATION ================ 96759.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48668500 -327.869 16.9343 -94.1205 16.9343 -120.063 -24.1135 -94.1205 -24.1135 -304.599 GPRESSURE: 48668500 -287.413 253.186 -146.389 -95.2902 -132.79 -110.303 -207.99 -97.3744 -228.469 PRESSAVG: 48668500 -25.1123 39.5098 3.4059 39.5098 -10.6895 -29.3302 3.4059 -29.3302 -3.60702 GPRESSAVG: 48668500 -26.0979 39.8384 3.04155 37.6195 -9.5892 -29.6792 4.66709 -28.5482 -3.30344 TIMING: 48668500 CPU: 96760.7, 0.00966796/step Wall: 96760.7, 0.00966795/step, 3.5758 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48668500 1916.3610 10313.1644 6953.7800 81.9567 -81394.5437 629.5964 0.0000 0.0000 24328.1304 -37171.5548 309.1650 -61499.6852 -36994.1607 310.1569 -250.8438 -216.2238 351245.8673 -13.1363 -12.9969 PRESSURE: 48669000 -737.9 56.9088 4.80446 56.9088 -422.942 334.467 4.80446 334.467 -910.768 GPRESSURE: 48669000 -627.702 113.273 14.9811 80.8978 -401.658 228.483 39.7461 205.962 -937.927 PRESSAVG: 48669000 8.66719 72.0431 -3.09832 72.0431 -3.43308 -50.7708 -3.09832 -50.7708 -4.03973 GPRESSAVG: 48669000 10.8459 71.7622 -2.92183 73.0986 -2.46175 -49.8035 -4.46452 -52.5002 -5.99734 TIMING: 48669000 CPU: 96765.5, 0.00965177/step Wall: 96765.5, 0.00965177/step, 3.56847 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48669000 1900.2881 10451.3004 6981.0973 87.5697 -81284.1341 571.2468 0.0000 0.0000 24182.6126 -37110.0192 307.3158 -61292.6318 -36924.1875 309.8716 -690.5366 -655.7622 350916.8937 0.3981 0.7956 PRESSURE: 48669500 233.349 -490.831 33.8431 -490.831 109.316 -286.832 33.8431 -286.832 234.316 GPRESSURE: 48669500 269.5 -471.962 141.532 -429.912 151.844 -334.096 65.9328 -122.801 179.877 PRESSAVG: 48669500 -2.53084 5.5698 2.92361 5.5698 -94.0042 43.3135 2.92361 43.3135 7.84212 GPRESSAVG: 48669500 -3.29266 4.55601 3.10619 7.73181 -93.3435 43.865 2.16511 46.1153 9.3137 TIMING: 48669500 CPU: 96770.3, 0.00964965/step Wall: 96770.3, 0.00964965/step, 3.56635 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48669500 1912.4970 10521.4082 6894.9563 87.9810 -81493.6712 662.7077 0.0000 0.0000 24376.9455 -37037.1756 309.7854 -61414.1210 -36858.5321 309.4860 192.3268 200.4069 350733.4330 -29.5643 -29.1075 LDB: ============= START OF LOAD BALANCING ============== 96774.5 LDB: ============== END OF LOAD BALANCING =============== 96774.5 LDB: =============== DONE WITH MIGRATION ================ 96774.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96774.9 LDB: Largest compute 100 load 0.051662 is 15.6% of average load 0.331525 LDB: Average compute 0.012487 is 3.8% of average load 0.331525 LDB: TIME 96774.9 LOAD: AVG 0.331525 MAX 0.364697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96774.9 LOAD: AVG 0.331525 MAX 0.364697 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96774.9 LOAD: AVG 0.331525 MAX 0.350111 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96774.9 LDB: =============== DONE WITH MIGRATION ================ 96774.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48670000 WRITING COORDINATES TO RESTART FILE AT STEP 48670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48670000 393.138 259.724 -392.599 259.724 71.7348 -440.461 -392.599 -440.461 99.3555 GPRESSURE: 48670000 291.461 184.047 -485.506 332.669 135.589 -460.382 -189.417 -241.695 167.457 PRESSAVG: 48670000 76.6977 1.24855 11.6991 1.24855 -6.03188 -43.9075 11.6991 -43.9075 29.2824 GPRESSAVG: 48670000 77.2559 1.71303 13.2714 -0.477734 -7.58869 -43.0138 15.231 -44.7677 28.3936 TIMING: 48670000 CPU: 96775.2, 0.00972312/step Wall: 96775.2, 0.00972312/step, 3.59215 hours remaining, 3952.265625 MB of memory 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 1934.6293 10557.8725 6891.6532 88.5893 -81761.5388 727.3557 0.0000 0.0000 24536.3377 -37025.1010 311.8110 -61561.4388 -36843.7033 310.0620 188.0761 198.1689 350521.7717 33.3161 32.6869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48670000 PRESSURE: 48670500 383.243 198.899 -132.619 198.899 -606.05 209.607 -132.619 209.607 152.234 GPRESSURE: 48670500 198.277 142.505 -61.4063 161.424 -501.831 187.355 -24.4908 57.7522 252.686 PRESSAVG: 48670500 -35.6108 -56.2012 55.6108 -56.2012 -0.497118 38.5989 55.6108 38.5989 0.303982 GPRESSAVG: 48670500 -36.9177 -56.8928 54.6231 -56.9655 -0.280642 41.003 54.4879 37.8781 0.342301 TIMING: 48670500 CPU: 96780, 0.00966772/step Wall: 96780, 0.00966772/step, 3.57034 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48670500 1956.7011 10509.2706 6903.5351 81.1105 -81981.2601 878.2462 0.0000 0.0000 24542.5845 -37109.8121 311.8904 -61652.3966 -36937.9990 310.9668 -23.5243 -16.9562 351147.4024 -11.9346 -12.2853 PRESSURE: 48671000 291.111 -114.09 149.52 -114.09 605.384 21.4426 149.52 21.4426 638.891 GPRESSURE: 48671000 211.502 -240.413 94.4552 -93.864 776.09 -193.926 100.256 60.6016 714.272 PRESSAVG: 48671000 21.1099 7.78068 27.8839 7.78068 47.8845 64.9042 27.8839 64.9042 3.24354 GPRESSAVG: 48671000 21.0816 6.52146 27.5072 8.17097 47.5187 64.5261 28.4039 65.6755 3.24263 TIMING: 48671000 CPU: 96784.9, 0.00968782/step Wall: 96784.9, 0.00968782/step, 3.57642 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48671000 1865.5109 10471.3590 6897.1407 79.9806 -81596.0014 903.8796 0.0000 0.0000 24362.6018 -37015.5287 309.6031 -61378.1305 -36837.0180 310.7396 511.7950 567.2881 349558.7176 24.0793 23.9476 LDB: ============= START OF LOAD BALANCING ============== 96790 LDB: ============== END OF LOAD BALANCING =============== 96790 LDB: =============== DONE WITH MIGRATION ================ 96790 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96790.4 LDB: Largest compute 100 load 0.048746 is 14.8% of average load 0.330356 LDB: Average compute 0.012444 is 3.8% of average load 0.330356 LDB: TIME 96790.4 LOAD: AVG 0.330356 MAX 0.366152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96790.4 LOAD: AVG 0.330356 MAX 0.366152 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96790.4 LOAD: AVG 0.330356 MAX 0.349723 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96790.4 LDB: =============== DONE WITH MIGRATION ================ 96790.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48671500 105.798 108.739 104.68 108.739 -18.9935 -131.661 104.68 -131.661 343.987 GPRESSURE: 48671500 51.7711 210.573 182.382 44.7494 59.6688 -192.304 24.9997 -29.089 355.585 PRESSAVG: 48671500 7.32555 -2.78049 6.51488 -2.78049 6.60003 20.3371 6.51488 20.3371 -6.91284 GPRESSAVG: 48671500 8.72276 -1.20496 6.64915 -3.01682 7.06028 21.0664 6.47753 20.0013 -7.67612 TIMING: 48671500 CPU: 96789.7, 0.00970109/step Wall: 96789.7, 0.00970109/step, 3.57997 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48671500 1949.9943 10422.3089 6875.7542 81.4084 -81609.5437 782.6138 0.0000 0.0000 24488.7188 -37008.7454 311.2058 -61497.4641 -36825.4367 310.7925 143.5971 155.6750 348872.8583 2.3376 2.7023 PRESSURE: 48672000 252.717 130.923 -66.8707 130.923 161.83 -233.501 -66.8707 -233.501 -181.875 GPRESSURE: 48672000 93.2926 126.865 -24.3742 183.039 190.287 11.001 -115.131 -144.435 -0.977648 PRESSAVG: 48672000 17.8667 -1.93079 7.31412 -1.93079 -29.3546 -0.514475 7.31412 -0.514475 2.80627 GPRESSAVG: 48672000 17.2022 -1.3324 7.04771 -3.06632 -28.3096 0.582437 5.69602 0.450358 3.09937 TIMING: 48672000 CPU: 96794.6, 0.00972105/step Wall: 96794.6, 0.00972105/step, 3.58599 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48672000 1919.4223 10427.8667 6884.2934 102.3102 -81563.6284 701.7074 0.0000 0.0000 24283.3225 -37244.7059 308.5956 -61528.0284 -37069.9792 309.8738 77.5574 94.2008 350379.5059 -2.8939 -2.6693 PRESSURE: 48672500 -150.385 -81.7503 57.3447 -81.7503 -113.389 -166.697 57.3447 -166.697 -632.061 GPRESSURE: 48672500 -163.247 7.95095 95.0696 -97.5471 -148.062 9.52533 -67.8406 -243.718 -587.241 PRESSAVG: 48672500 16.9023 32.7168 -10.0957 32.7168 -69.5229 -29.685 -10.0957 -29.685 11.1732 GPRESSAVG: 48672500 17.8496 31.4014 -8.91035 34.5389 -70.6674 -28.7739 -10.0084 -30.0245 11.8782 TIMING: 48672500 CPU: 96799.4, 0.00968879/step Wall: 96799.4, 0.00968879/step, 3.57274 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48672500 1925.6454 10479.3442 6879.7694 92.1969 -81406.7752 633.0539 0.0000 0.0000 24411.6883 -36985.0772 310.2269 -61396.7655 -36797.7961 310.3804 -298.6115 -299.5166 350714.4568 -13.8158 -13.6465 LDB: ============= START OF LOAD BALANCING ============== 96805.5 LDB: ============== END OF LOAD BALANCING =============== 96805.5 LDB: =============== DONE WITH MIGRATION ================ 96805.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96805.9 LDB: Largest compute 100 load 0.049285 is 14.9% of average load 0.331070 LDB: Average compute 0.012488 is 3.8% of average load 0.331070 LDB: TIME 96805.9 LOAD: AVG 0.33107 MAX 0.357723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96805.9 LOAD: AVG 0.33107 MAX 0.357723 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96805.9 LOAD: AVG 0.33107 MAX 0.350754 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96805.9 LDB: =============== DONE WITH MIGRATION ================ 96805.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48673000 -480.403 59.9319 4.6627 59.9319 501.838 -176.104 4.6627 -176.104 418.284 GPRESSURE: 48673000 -350.77 69.0717 -15.8783 180.893 311.79 -45.0785 165.024 -130.097 471.055 PRESSAVG: 48673000 -20.4302 -9.61055 -17.8042 -9.61055 14.014 -28.7618 -17.8042 -28.7618 -3.68188 GPRESSAVG: 48673000 -20.1234 -7.06366 -16.4478 -7.76614 13.0931 -29.1475 -16.4473 -29.3196 -5.326 TIMING: 48673000 CPU: 96804.3, 0.00969051/step Wall: 96804.3, 0.00969051/step, 3.57203 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48673000 1916.8223 10494.1000 6879.0763 79.7003 -81463.5505 650.4158 0.0000 0.0000 24380.4731 -37062.9626 309.8302 -61443.4357 -36884.4196 309.7221 146.5730 144.0248 350035.2549 -3.3660 -4.1188 PRESSURE: 48673500 -775.438 118.173 -91.739 118.173 -545.277 40.5173 -91.739 40.5173 111.889 GPRESSURE: 48673500 -679.667 226.918 27.9751 -24.8273 -393.623 190.815 -155.834 -131.398 20.1272 PRESSAVG: 48673500 -37.6875 -24.0359 24.4182 -24.0359 26.2117 -37.3617 24.4182 -37.3617 22.1978 GPRESSAVG: 48673500 -35.4253 -22.4942 23.9086 -25.9624 25.2274 -39.4602 24.7346 -37.125 21.9726 TIMING: 48673500 CPU: 96809.1, 0.00968725/step Wall: 96809.1, 0.00968725/step, 3.56948 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48673500 1924.5976 10532.4889 6933.9127 83.8729 -81554.4317 758.6471 0.0000 0.0000 24311.7940 -37009.1184 308.9574 -61320.9124 -36836.2483 310.0714 -402.9421 -351.0544 351142.8095 3.5740 3.9249 PRESSURE: 48674000 -37.1419 257.756 192.042 257.756 -411.913 130.737 192.042 130.737 -134.258 GPRESSURE: 48674000 -61.5988 200.459 252.882 220.442 -368.965 205.066 23.429 51.9515 -99.036 PRESSAVG: 48674000 -21.2478 -10.1982 -30.4551 -10.1982 13.8151 -5.28836 -30.4551 -5.28836 16.7625 GPRESSAVG: 48674000 -22.3781 -10.9563 -30.6589 -8.01348 14.3412 -5.21316 -32.2413 -4.22669 16.0342 TIMING: 48674000 CPU: 96814, 0.00973033/step Wall: 96814, 0.00973033/step, 3.58401 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48674000 1926.3707 10484.8647 6931.5856 88.8391 -81577.9467 560.9466 0.0000 0.0000 24368.2067 -37217.1333 309.6743 -61585.3400 -37054.0345 309.7956 -194.4374 -176.5332 350569.2052 3.1099 2.6658 PRESSURE: 48674500 -128.166 121.428 -123.379 121.428 -652.732 -183.915 -123.379 -183.915 -229.958 GPRESSURE: 48674500 -97.3961 146.521 -141.57 87.2861 -598.172 -190.723 -16.6329 -259.174 -259.81 PRESSAVG: 48674500 14.4472 58.5697 -18.3842 58.5697 -10.4928 -19.4542 -18.3842 -19.4542 19.7898 GPRESSAVG: 48674500 14.3417 57.0132 -18.5924 57.4486 -10.203 -20.3477 -16.6197 -18.9146 19.7931 TIMING: 48674500 CPU: 96818.9, 0.00971361/step Wall: 96818.9, 0.00971361/step, 3.5765 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48674500 1958.0347 10480.2859 6912.3463 101.9637 -81538.3414 723.9676 0.0000 0.0000 24392.5943 -36969.1489 309.9843 -61361.7432 -36795.6856 310.6944 -336.9523 -318.4594 351107.4510 7.9147 7.9773 LDB: ============= START OF LOAD BALANCING ============== 96821 LDB: ============== END OF LOAD BALANCING =============== 96821 LDB: =============== DONE WITH MIGRATION ================ 96821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96821.4 LDB: Largest compute 100 load 0.048316 is 14.7% of average load 0.329790 LDB: Average compute 0.012419 is 3.8% of average load 0.329790 LDB: TIME 96821.4 LOAD: AVG 0.32979 MAX 0.360336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96821.4 LOAD: AVG 0.32979 MAX 0.360336 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96821.4 LOAD: AVG 0.32979 MAX 0.349379 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96821.4 LDB: =============== DONE WITH MIGRATION ================ 96821.4 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 134.981 -460.741 -333.206 -460.741 413.269 252.409 -333.206 252.409 252.88 GPRESSURE: 48675000 197.525 -491.769 -307.299 -524.751 270.218 183.475 -451.087 224.482 443.409 PRESSAVG: 48675000 41.2716 -43.2636 -29.7899 -43.2636 -2.18834 5.72271 -29.7899 5.72271 -14.8739 GPRESSAVG: 48675000 40.5213 -42.9047 -28.1725 -42.1187 -3.87173 6.00946 -30.8621 5.49967 -14.9783 TIMING: 48675000 CPU: 96823.7, 0.00976313/step Wall: 96823.7, 0.00976313/step, 3.59337 hours remaining, 3952.265625 MB of memory 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 1912.0649 10460.5661 6873.6614 88.3634 -81977.0311 1164.5583 0.0000 0.0000 24472.3898 -37005.4271 310.9983 -61477.8170 -36820.7035 311.1057 267.0433 303.7171 350767.9512 8.0698 7.2237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48675000 PRESSURE: 48675500 594.668 -59.7248 239.744 -59.7248 -165.692 212.363 239.744 212.363 98.9342 GPRESSURE: 48675500 635.087 163.497 107.379 -160.943 -165.808 140.381 323.378 26.1033 74.6021 PRESSAVG: 48675500 7.64708 -3.07551 -33.3433 -3.07551 40.5501 -4.55885 -33.3433 -4.55885 -10.0749 GPRESSAVG: 48675500 6.94235 -3.40569 -34.125 -3.88437 40.4266 -5.20551 -34.1202 -4.3811 -12.0739 TIMING: 48675500 CPU: 96828.6, 0.00964416/step Wall: 96828.6, 0.00964416/step, 3.54825 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48675500 1862.2086 10452.7530 6850.1140 92.0971 -81510.6548 619.7306 0.0000 0.0000 24366.8145 -37266.9369 309.6566 -61633.7514 -37084.8406 310.2063 175.9702 181.2938 351588.6706 12.7074 11.7650 PRESSURE: 48676000 355.161 66.8072 53.9054 66.8072 299.575 238.054 53.9054 238.054 134.388 GPRESSURE: 48676000 330.984 54.7554 -8.56303 -77.1862 366.963 318.643 -220.623 32.8938 97.3792 PRESSAVG: 48676000 -68.2438 -39.8459 -9.7237 -39.8459 7.06882 -43.0543 -9.7237 -43.0543 1.10641 GPRESSAVG: 48676000 -69.0981 -40.5733 -9.3508 -41.1474 6.95612 -41.7455 -10.1488 -41.9414 2.48431 TIMING: 48676000 CPU: 96833.4, 0.00968056/step Wall: 96833.4, 0.00968056/step, 3.56029 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48676000 1928.8039 10389.9588 6890.9397 89.4147 -81571.9561 839.1000 0.0000 0.0000 24304.0614 -37129.6778 308.8592 -61433.7391 -36944.2409 309.0004 263.0413 265.1089 349711.8462 -20.0228 -19.8859 LDB: ============= START OF LOAD BALANCING ============== 96836.5 LDB: ============== END OF LOAD BALANCING =============== 96836.5 LDB: =============== DONE WITH MIGRATION ================ 96836.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96836.9 LDB: Largest compute 100 load 0.048481 is 14.7% of average load 0.329629 LDB: Average compute 0.012440 is 3.8% of average load 0.329629 LDB: TIME 96836.9 LOAD: AVG 0.329629 MAX 0.350106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96836.9 LOAD: AVG 0.329629 MAX 0.350106 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96836.9 LOAD: AVG 0.329629 MAX 0.347386 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96836.9 LDB: =============== DONE WITH MIGRATION ================ 96836.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48676500 61.5349 87.7552 -555.14 87.7552 21.3086 43.7358 -555.14 43.7358 -557.917 GPRESSURE: 48676500 68.614 12.1609 -438.141 -31.7256 13.7698 125.885 -469.899 215.793 -527.945 PRESSAVG: 48676500 14.6936 -31.6111 -72.1155 -31.6111 -2.76969 -25.2264 -72.1155 -25.2264 2.24498 GPRESSAVG: 48676500 14.1182 -30.6883 -71.7373 -32.8448 -4.86173 -25.6204 -70.8424 -25.1098 1.46018 TIMING: 48676500 CPU: 96838.2, 0.0096701/step Wall: 96838.2, 0.0096701/step, 3.5551 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48676500 1887.0330 10478.4777 6832.0720 92.5961 -81281.8216 495.9795 0.0000 0.0000 24304.0164 -37191.6469 308.8586 -61495.6633 -37011.7863 308.5522 -158.3578 -148.5204 350271.7214 4.7230 3.5722 PRESSURE: 48677000 -0.553727 50.3516 -456.542 50.3516 38.7878 239.59 -456.542 239.59 -223.834 GPRESSURE: 48677000 1.9503 122.908 -454.785 -112.501 64.7467 243.839 -111.394 160.581 -180.98 PRESSAVG: 48677000 -22.1051 -21.3383 20.6042 -21.3383 37.5497 -16.4293 20.6042 -16.4293 1.96943 GPRESSAVG: 48677000 -21.3217 -21.8983 19.4197 -20.4052 37.9897 -15.2179 21.7283 -16.3918 0.790694 TIMING: 48677000 CPU: 96843.1, 0.00969823/step Wall: 96843.1, 0.00969824/step, 3.5641 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48677000 1811.8791 10452.9042 6860.4130 91.2081 -81145.4142 420.2535 0.0000 0.0000 24142.2562 -37366.5001 306.8029 -61508.7563 -37191.0946 308.5516 -61.8667 -38.0944 350682.6958 5.8047 5.8196 PRESSURE: 48677500 -20.3521 357.776 -161.204 357.776 453.963 -80.9216 -161.204 -80.9216 111.114 GPRESSURE: 48677500 6.54142 395.44 11.8008 361.465 432.551 -98.1885 25.9251 149.824 132.767 PRESSAVG: 48677500 -2.98155 -84.7927 -15.2906 -84.7927 27.003 -17.66 -15.2906 -17.66 -10.3952 GPRESSAVG: 48677500 -1.662 -84.4041 -13.377 -83.6476 26.8617 -16.9558 -15.6915 -17.2844 -9.94081 TIMING: 48677500 CPU: 96847.9, 0.00972273/step Wall: 96847.9, 0.00972273/step, 3.57175 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48677500 1937.3878 10416.7212 6841.6183 99.1167 -81100.3903 555.0659 0.0000 0.0000 24457.8630 -36792.6174 310.8137 -61250.4805 -36612.6817 309.9403 181.5751 190.6198 351312.1610 4.5421 5.0863 LDB: ============= START OF LOAD BALANCING ============== 96852.1 LDB: ============== END OF LOAD BALANCING =============== 96852.1 LDB: =============== DONE WITH MIGRATION ================ 96852.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96852.5 LDB: Largest compute 100 load 0.047274 is 14.3% of average load 0.330094 LDB: Average compute 0.012447 is 3.8% of average load 0.330094 LDB: TIME 96852.5 LOAD: AVG 0.330094 MAX 0.357695 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96852.5 LOAD: AVG 0.330094 MAX 0.357695 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96852.5 LOAD: AVG 0.330094 MAX 0.349362 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96852.5 LDB: =============== DONE WITH MIGRATION ================ 96852.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48678000 -266.358 61.52 -363.194 61.52 -254.342 126.294 -363.194 126.294 -371.932 GPRESSURE: 48678000 -220.405 181.946 -129.04 36.2341 -318.666 132.634 -292.913 -78.4705 -319.682 PRESSAVG: 48678000 -18.9075 -74.9541 14.3854 -74.9541 -52.6714 -14.835 14.3854 -14.835 -21.1582 GPRESSAVG: 48678000 -19.4122 -74.7781 15.8672 -74.7624 -51.9795 -13.2459 12.9347 -14.8837 -19.5728 TIMING: 48678000 CPU: 96852.8, 0.00974903/step Wall: 96852.8, 0.00974903/step, 3.58006 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48678000 1929.8595 10575.1348 6827.2418 85.9104 -81270.2098 558.1232 0.0000 0.0000 24290.1690 -37003.7711 308.6826 -61293.9400 -36832.5262 311.2781 -297.5442 -286.2513 351082.8977 -30.9124 -30.3215 PRESSURE: 48678500 -176.42 283.081 -550.11 283.081 -147.541 -310.971 -550.11 -310.971 -468.096 GPRESSURE: 48678500 -16.3658 395.161 -384.052 285.494 -204.8 -325.306 -310.952 -140.967 -495.825 PRESSAVG: 48678500 -0.152009 15.3779 47.6019 15.3779 -59.1162 -28.4969 47.6019 -28.4969 19.3806 GPRESSAVG: 48678500 1.72803 13.9131 48.1226 16.5189 -60.4422 -28.5565 47.5425 -28.858 18.0398 TIMING: 48678500 CPU: 96857.6, 0.00964221/step Wall: 96857.6, 0.0096422/step, 3.53949 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48678500 1955.6202 10470.7125 6862.9480 92.4961 -81652.3932 657.1680 0.0000 0.0000 24382.4782 -37230.9702 309.8557 -61613.4484 -37060.4148 310.2745 -264.0187 -238.9969 349924.4092 -13.2959 -13.5581 PRESSURE: 48679000 27.1156 -184.21 -40.3246 -184.21 -89.5708 47.012 -40.3246 47.012 -246.592 GPRESSURE: 48679000 37.1223 -116.988 -38.2444 -276.242 -82.9564 151.298 55.1681 126.923 -205.675 PRESSAVG: 48679000 -54.579 3.18377 27.0432 3.18377 15.5489 -38.813 27.0432 -38.813 -26.6903 GPRESSAVG: 48679000 -54.7454 3.84246 27.7838 2.91736 15.6752 -39.6095 26.5566 -41.0911 -26.665 TIMING: 48679000 CPU: 96862.5, 0.00966478/step Wall: 96862.5, 0.00966478/step, 3.54644 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48679000 1901.5691 10540.1329 6875.5630 86.0419 -81685.3194 697.7927 0.0000 0.0000 24327.1109 -37257.1090 309.1521 -61584.2199 -37081.5525 309.4274 -103.0157 -83.8364 350350.3083 -21.9068 -21.9117 LDB: ============= START OF LOAD BALANCING ============== 96867.6 LDB: ============== END OF LOAD BALANCING =============== 96867.6 LDB: =============== DONE WITH MIGRATION ================ 96867.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96868 LDB: Largest compute 100 load 0.046204 is 14.0% of average load 0.329229 LDB: Average compute 0.012438 is 3.8% of average load 0.329229 LDB: TIME 96868 LOAD: AVG 0.329229 MAX 0.367396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96868 LOAD: AVG 0.329229 MAX 0.367396 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96868 LOAD: AVG 0.329229 MAX 0.348047 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96868 LDB: =============== DONE WITH MIGRATION ================ 96868 Info: useSync: 1 useProxySync: 0 PRESSURE: 48679500 -739.931 -380.56 -293.422 -380.56 559.041 -29.9024 -293.422 -29.9024 176.146 GPRESSURE: 48679500 -647.747 -514.742 -404.197 -507.143 385.401 52.9875 -170.084 62.0407 271.842 PRESSAVG: 48679500 -54.7604 -29.2618 17.1623 -29.2618 79.6839 -43.0489 17.1623 -43.0489 -19.3638 GPRESSAVG: 48679500 -54.0947 -28.3794 17.3017 -28.8986 78.7111 -43.023 17.4814 -42.6481 -19.8323 TIMING: 48679500 CPU: 96867.3, 0.00975577/step Wall: 96867.3, 0.00975577/step, 3.57847 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48679500 1922.1732 10568.9479 6892.2717 76.6196 -81565.4182 623.1287 0.0000 0.0000 24393.2558 -37089.0214 309.9927 -61482.2772 -36910.7850 309.5988 -1.5812 3.1654 350429.4864 1.8532 1.5947 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 -587.014 -376.133 -30.6814 -376.133 89.7372 256.532 -30.6814 256.532 -616.795 GPRESSURE: 48680000 -470.598 -293.853 -139.197 -340.586 182.597 218.614 -45.8912 280.149 -725.062 PRESSAVG: 48680000 -42.309 -12.2564 -5.21007 -12.2564 53.4522 -58.4529 -5.21007 -58.4529 1.4444 GPRESSAVG: 48680000 -42.9379 -12.9024 -5.47843 -10.5679 52.7778 -57.9054 -5.85247 -56.1755 1.07754 TIMING: 48680000 CPU: 96872.3, 0.00980968/step Wall: 96872.3, 0.00980968/step, 3.59688 hours remaining, 3952.265625 MB of memory 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 1922.6776 10428.7827 6861.7893 80.3411 -81100.1679 389.7616 0.0000 0.0000 24345.6424 -37071.1732 309.3876 -61416.8156 -36885.4382 310.1708 -371.3571 -337.6875 351480.5866 4.1959 3.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48680000 PRESSURE: 48680500 -36.4155 36.49 -70.6501 36.49 -29.8197 -111.867 -70.6501 -111.867 163.31 GPRESSURE: 48680500 30.6741 77.5034 -90.989 231.221 -32.6168 -53.9898 -264.643 -54.5731 170.074 PRESSAVG: 48680500 46.5176 29.5787 12.3945 29.5787 -64.2404 -5.5836 12.3945 -5.5836 14.9164 GPRESSAVG: 48680500 46.1278 28.495 12.7287 30.9423 -66.102 -5.4863 10.9648 -4.55945 16.8448 TIMING: 48680500 CPU: 96877.1, 0.00970662/step Wall: 96877.1, 0.00970662/step, 3.55775 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48680500 1930.3055 10530.0754 6902.4001 103.0903 -81504.6057 729.6781 0.0000 0.0000 24507.7284 -36801.3280 311.4474 -61309.0564 -36622.8969 310.4389 32.3581 56.0438 348744.6799 -0.9355 -1.0431 LDB: ============= START OF LOAD BALANCING ============== 96883.2 LDB: ============== END OF LOAD BALANCING =============== 96883.2 LDB: =============== DONE WITH MIGRATION ================ 96883.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96883.6 LDB: Largest compute 107 load 0.048204 is 14.5% of average load 0.331437 LDB: Average compute 0.012522 is 3.8% of average load 0.331437 LDB: TIME 96883.6 LOAD: AVG 0.331437 MAX 0.359615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96883.6 LOAD: AVG 0.331437 MAX 0.359615 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96883.6 LOAD: AVG 0.331437 MAX 0.350055 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96883.6 LDB: =============== DONE WITH MIGRATION ================ 96883.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48681000 134.264 -142.069 138.223 -142.069 -115.476 36.581 138.223 36.581 -224.732 GPRESSURE: 48681000 167.262 -51.9787 266.074 -26.8018 -48.4339 47.5137 -48.2932 81.8226 -234.318 PRESSAVG: 48681000 42.3936 25.7561 -5.8074 25.7561 9.95394 7.4072 -5.8074 7.4072 -14.2023 GPRESSAVG: 48681000 42.4124 27.8665 -5.31447 26.2743 10.1822 5.97089 -6.50291 5.32301 -16.032 TIMING: 48681000 CPU: 96882, 0.00977771/step Wall: 96882, 0.00977771/step, 3.58244 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48681000 1868.3239 10477.0514 6881.1344 99.0365 -81335.8790 622.0614 0.0000 0.0000 24452.4320 -36935.8395 310.7447 -61388.2714 -36770.9968 311.3732 -68.6478 -38.4967 349548.8277 12.7151 12.1875 PRESSURE: 48681500 -266.378 -238.112 -3.07752 -238.112 -154.703 -297.372 -3.07752 -297.372 -301.018 GPRESSURE: 48681500 -163.853 -247.637 -164.327 -141.173 -103.028 -311.815 -133.295 -101.967 -360.62 PRESSAVG: 48681500 54.1156 9.95242 -51.1296 9.95242 26.1953 -30.1074 -51.1296 -30.1074 25.9475 GPRESSAVG: 48681500 52.6563 9.73869 -51.474 8.7744 25.4086 -27.2355 -51.2103 -31.6151 26.2606 TIMING: 48681500 CPU: 96886.9, 0.00974231/step Wall: 96886.9, 0.00974231/step, 3.56812 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48681500 1889.4896 10415.6063 6815.0730 85.2829 -81355.5174 580.4483 0.0000 0.0000 24639.1256 -36930.4917 313.1172 -61569.6174 -36747.7854 311.8949 -240.6995 -209.1672 349076.3749 35.4195 34.7752 PRESSURE: 48682000 -80.223 -128.716 -238.054 -128.716 -515.471 34.2864 -238.054 34.2864 -376.261 GPRESSURE: 48682000 -184.984 -182.089 -122.211 -12.2896 -418.345 80.4668 -42.4461 -116.197 -331.907 PRESSAVG: 48682000 15.9011 34.5029 -71.1167 34.5029 33.0374 -84.0333 -71.1167 -84.0333 -13.2475 GPRESSAVG: 48682000 14.3842 34.431 -69.2051 35.0262 31.5329 -85.6648 -72.272 -84.7367 -13.1467 TIMING: 48682000 CPU: 96891.7, 0.00966784/step Wall: 96891.7, 0.00966784/step, 3.5395 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48682000 1886.6578 10573.2797 6877.6014 82.1245 -81206.6159 471.0382 0.0000 0.0000 24371.6511 -36944.2629 309.7181 -61315.9141 -36770.1829 311.2753 -323.9849 -311.7450 351265.8072 11.8970 10.9234 PRESSURE: 48682500 286.669 335.61 227.002 335.61 -608.492 130.432 227.002 130.432 79.7321 GPRESSURE: 48682500 226.31 188.511 222.886 170.552 -400.027 81.6534 251.026 296.277 3.94177 PRESSAVG: 48682500 -19.0303 -14.806 -65.8237 -14.806 -13.1324 -49.5203 -65.8237 -49.5203 1.00512 GPRESSAVG: 48682500 -19.2859 -15.0212 -67.3105 -15.6813 -12.3606 -49.5997 -64.7064 -49.1461 1.20881 TIMING: 48682500 CPU: 96896.5, 0.00964424/step Wall: 96896.5, 0.00964424/step, 3.52952 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48682500 1892.2548 10384.2923 6905.4106 96.5463 -81419.6000 629.9671 0.0000 0.0000 24558.8517 -36952.2771 312.0971 -61511.1289 -36770.6009 310.9613 -80.6971 -56.5918 350703.5783 -10.3859 -10.1459 LDB: ============= START OF LOAD BALANCING ============== 96898.7 LDB: ============== END OF LOAD BALANCING =============== 96898.7 LDB: =============== DONE WITH MIGRATION ================ 96898.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96899.1 LDB: Largest compute 100 load 0.046184 is 14.0% of average load 0.330314 LDB: Average compute 0.012448 is 3.8% of average load 0.330314 LDB: TIME 96899.1 LOAD: AVG 0.330314 MAX 0.354892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96899.1 LOAD: AVG 0.330314 MAX 0.354892 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96899.1 LOAD: AVG 0.330314 MAX 0.348342 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96899.1 LDB: =============== DONE WITH MIGRATION ================ 96899.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48683000 638.807 -192.258 293.028 -192.258 457.209 89.7365 293.028 89.7365 472.362 GPRESSURE: 48683000 635.223 -157.14 170.947 4.8613 520.171 104.22 211.778 22.5592 517.7 PRESSAVG: 48683000 -34.812 -41.677 -35.6606 -41.677 -10.6889 -65.4163 -35.6606 -65.4163 -5.01375 GPRESSAVG: 48683000 -33.5709 -41.0076 -34.6506 -42.8759 -12.1873 -66.4421 -36.781 -66.7003 -3.57485 TIMING: 48683000 CPU: 96901.4, 0.00968181/step Wall: 96901.4, 0.00968181/step, 3.54193 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48683000 1859.1713 10360.3924 6887.8297 99.4599 -81338.7521 676.6028 0.0000 0.0000 24371.8860 -37083.4100 309.7211 -61455.2959 -36900.6028 310.1652 522.7927 557.6977 349624.3709 -16.8382 -16.4443 PRESSURE: 48683500 1046.61 74.6026 -375.622 74.6026 359.291 -456.277 -375.622 -456.277 334.528 GPRESSURE: 48683500 1091.08 198.223 -254.063 189.166 282.181 -321.487 -461.002 -522.633 444.29 PRESSAVG: 48683500 36.1914 -15.3632 -4.57768 -15.3632 -59.5486 -28.2834 -4.57768 -28.2834 7.34186 GPRESSAVG: 48683500 36.3325 -13.641 -4.19435 -16.2014 -59.4846 -26.5398 -3.4516 -28.0971 5.92402 TIMING: 48683500 CPU: 96906.2, 0.0096258/step Wall: 96906.2, 0.0096258/step, 3.5201 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48683500 1930.3168 10551.6892 6873.1888 89.9376 -81202.3414 640.5835 0.0000 0.0000 24358.1225 -36758.5031 309.5462 -61116.6255 -36584.2070 310.7749 580.1421 605.8503 350536.2327 -5.3385 -5.7427 PRESSURE: 48684000 -85.0461 222.62 39.496 222.62 -101.112 -36.9849 39.496 -36.9849 682.129 GPRESSURE: 48684000 123.699 277.176 16.2293 4.22267 -189.548 8.33774 -128.89 144.897 610.825 PRESSAVG: 48684000 21.1286 -35.5668 -12.1792 -35.5668 -17.3364 18.9224 -12.1792 18.9224 -23.2998 GPRESSAVG: 48684000 22.8009 -36.2849 -13.3723 -34.8967 -18.2379 16.0384 -12.5743 20.1443 -23.4305 TIMING: 48684000 CPU: 96911, 0.00972181/step Wall: 96911, 0.00972181/step, 3.55386 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48684000 1904.5182 10435.3741 6940.9080 88.3641 -81486.9184 669.8201 0.0000 0.0000 24419.5831 -37028.3508 310.3272 -61447.9339 -36858.7407 310.1570 165.3236 181.6587 350299.0021 -6.5025 -6.2892 LDB: ============= START OF LOAD BALANCING ============== 96914.2 LDB: ============== END OF LOAD BALANCING =============== 96914.2 LDB: =============== DONE WITH MIGRATION ================ 96914.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96914.6 LDB: Largest compute 100 load 0.043469 is 13.2% of average load 0.329732 LDB: Average compute 0.012450 is 3.8% of average load 0.329732 LDB: TIME 96914.6 LOAD: AVG 0.329732 MAX 0.363514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96914.6 LOAD: AVG 0.329732 MAX 0.363514 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96914.6 LOAD: AVG 0.329732 MAX 0.349183 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96914.6 LDB: =============== DONE WITH MIGRATION ================ 96914.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48684500 124.385 -232.452 -23.0357 -232.452 -176.908 -112.132 -23.0357 -112.132 -86.4718 GPRESSURE: 48684500 184.729 -126.996 128.888 -260.872 -175.945 -284.559 72.1178 -79.357 -112.833 PRESSAVG: 48684500 42.2501 -24.1807 27.706 -24.1807 -20.6208 -14.0293 27.706 -14.0293 -4.8391 GPRESSAVG: 48684500 41.8901 -21.9129 27.9392 -23.6436 -20.7513 -12.1462 28.3991 -14.4397 -6.00209 TIMING: 48684500 CPU: 96915.9, 0.00975846/step Wall: 96915.9, 0.00975846/step, 3.5659 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48684500 1900.5077 10585.2428 6935.8705 96.4077 -81334.1370 510.6171 0.0000 0.0000 24293.0326 -37012.4586 308.7190 -61305.4911 -36841.4321 311.2587 -46.3317 -34.6832 349861.1022 5.5967 5.0456 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 -567.109 -310.487 -294.96 -310.487 -541.903 338.039 -294.96 338.039 -223.912 GPRESSURE: 48685000 -527.376 -325.223 -504.971 -407.161 -562.468 157.041 61.7815 230.25 -148.503 PRESSAVG: 48685000 18.3156 -28.4382 -22.3119 -28.4382 -21.8986 -26.3669 -22.3119 -26.3669 0.319123 GPRESSAVG: 48685000 17.2729 -27.3965 -21.7229 -26.3468 -21.7373 -26.8095 -21.3903 -26.1056 -0.229102 TIMING: 48685000 CPU: 96920.8, 0.00983023/step Wall: 96920.8, 0.00983023/step, 3.59076 hours remaining, 3952.265625 MB of memory 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 1936.6528 10382.1291 6921.8596 82.4021 -81083.0194 375.2573 0.0000 0.0000 24455.7189 -36928.9995 310.7865 -61384.7184 -36754.4882 311.1596 -444.3082 -412.7822 350971.5122 -1.0880 -1.5645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48685000 PRESSURE: 48685500 -487.842 389.939 -131.069 389.939 171.592 135.478 -131.069 135.478 541.628 GPRESSURE: 48685500 -427.264 460.927 -96.978 268.653 264.928 141.643 -172.986 187.768 478.842 PRESSAVG: 48685500 -2.68681 -26.5117 -21.1415 -26.5117 -23.0864 -23.7352 -21.1415 -23.7352 -1.72422 GPRESSAVG: 48685500 -3.20117 -27.4954 -20.8521 -27.8996 -21.7623 -22.7601 -19.9479 -25.615 -1.09192 TIMING: 48685500 CPU: 96925.7, 0.00979277/step Wall: 96925.7, 0.00979277/step, 3.57572 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48685500 1884.9826 10558.0025 6889.4625 86.4402 -81130.4201 598.5168 0.0000 0.0000 24261.6526 -36851.3629 308.3202 -61113.0156 -36669.2217 309.8774 75.1259 105.5019 349354.5275 -9.1658 -8.6851 LDB: ============= START OF LOAD BALANCING ============== 96929.9 LDB: ============== END OF LOAD BALANCING =============== 96929.9 LDB: =============== DONE WITH MIGRATION ================ 96929.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96930.3 LDB: Largest compute 107 load 0.043440 is 13.1% of average load 0.330463 LDB: Average compute 0.012472 is 3.8% of average load 0.330463 LDB: TIME 96930.3 LOAD: AVG 0.330463 MAX 0.359245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96930.3 LOAD: AVG 0.330463 MAX 0.359245 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96930.3 LOAD: AVG 0.330463 MAX 0.349521 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96930.3 LDB: =============== DONE WITH MIGRATION ================ 96930.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48686000 -293.301 -65.0935 82.8805 -65.0935 93.6742 192.877 82.8805 192.877 -91.7598 GPRESSURE: 48686000 -274.019 -337.699 126.5 56.9557 112.162 246.367 -38.3487 276.305 -129.125 PRESSAVG: 48686000 -19.0525 3.29241 15.1629 3.29241 38.6003 -13.4641 15.1629 -13.4641 27.6844 GPRESSAVG: 48686000 -18.7054 1.26375 11.9437 1.69128 38.8221 -10.9624 15.3447 -15.1319 28.4106 TIMING: 48686000 CPU: 96930.6, 0.00982425/step Wall: 96930.6, 0.00982425/step, 3.58585 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48686000 1890.5053 10430.6235 6882.2283 90.6205 -81595.9605 731.7117 0.0000 0.0000 24497.2614 -37073.0098 311.3144 -61570.2712 -36900.0101 309.9679 -97.1289 -96.9936 349820.9245 15.7441 16.1758 PRESSURE: 48686500 53.7817 194.691 -280.801 194.691 231.252 12.6994 -280.801 12.6994 330.097 GPRESSURE: 48686500 133.046 -78.2614 -243.759 179.701 300.146 -50.3192 -205.076 -0.709207 265.35 PRESSAVG: 48686500 -15.8292 24.3991 -7.07502 24.3991 1.84551 16.8887 -7.07502 16.8887 -29.8867 GPRESSAVG: 48686500 -14.8663 24.862 -6.99388 24.4672 1.92081 15.4782 -6.48425 16.2165 -28.7759 TIMING: 48686500 CPU: 96935.5, 0.00978587/step Wall: 96935.5, 0.00978587/step, 3.57048 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48686500 1861.7058 10504.3457 6890.3590 100.5685 -81450.7980 531.8290 0.0000 0.0000 24598.2296 -36963.7603 312.5975 -61561.9899 -36777.0334 309.8662 205.0435 232.8476 348628.7455 -14.6235 -13.9071 PRESSURE: 48687000 -248.538 -311.632 -115.302 -311.632 455.189 309.529 -115.302 309.529 375.987 GPRESSURE: 48687000 -274.279 -290.344 -129.832 -394.229 592.317 349.232 -74.7408 400.057 314.765 PRESSAVG: 48687000 -5.10681 -2.20582 6.47924 -2.20582 45.9208 40.5671 6.47924 40.5671 5.40709 GPRESSAVG: 48687000 -6.67921 -1.75349 5.38273 -2.25513 48.1541 43.5571 7.67222 39.5445 5.50848 TIMING: 48687000 CPU: 96940.4, 0.00980095/step Wall: 96940.4, 0.00980095/step, 3.57462 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48687000 1880.4475 10442.7129 6910.3831 89.9605 -81335.2315 668.5873 0.0000 0.0000 24404.8274 -36938.3126 310.1397 -61343.1401 -36763.1601 309.6829 194.2126 210.9345 350867.8093 15.4070 15.6611 LDB: ============= START OF LOAD BALANCING ============== 96945.5 LDB: ============== END OF LOAD BALANCING =============== 96945.5 LDB: =============== DONE WITH MIGRATION ================ 96945.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96945.9 LDB: Largest compute 100 load 0.045525 is 13.8% of average load 0.330115 LDB: Average compute 0.012396 is 3.8% of average load 0.330115 LDB: TIME 96945.9 LOAD: AVG 0.330115 MAX 0.357573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96945.9 LOAD: AVG 0.330115 MAX 0.357573 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96945.9 LOAD: AVG 0.330115 MAX 0.348845 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96945.9 LDB: =============== DONE WITH MIGRATION ================ 96945.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48687500 -241.769 198.702 -221.764 198.702 -352.036 -32.269 -221.764 -32.269 -476.066 GPRESSURE: 48687500 -427.985 36.8943 -135.355 268.118 -278.174 78.9088 -387.9 215.458 -389.497 PRESSAVG: 48687500 10.9053 -72.7877 24.2994 -72.7877 10.5542 58.6927 24.2994 58.6927 -4.06093 GPRESSAVG: 48687500 10.0005 -75.1679 23.7121 -73.4842 9.92167 58.9009 22.947 60.2522 -2.9694 TIMING: 48687500 CPU: 96945.3, 0.00975292/step Wall: 96945.3, 0.00975292/step, 3.55575 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48687500 1917.3865 10592.2799 6889.3849 92.3250 -81496.0525 671.2445 0.0000 0.0000 24447.7806 -36885.6509 310.6856 -61333.4315 -36710.7964 310.9059 -356.6235 -365.2188 352766.5193 5.7995 5.6509 PRESSURE: 48688000 -369.503 -103.336 282.782 -103.336 -342.173 142.715 282.782 142.715 3.72898 GPRESSURE: 48688000 -419.466 -77.3056 100.463 -118.209 -237.124 116.305 165.557 97.8525 51.2677 PRESSAVG: 48688000 59.1381 6.26296 6.07578 6.26296 -21.8207 67.2353 6.07578 67.2353 -15.1085 GPRESSAVG: 48688000 59.3113 5.81229 6.24305 6.67464 -22.1026 65.7939 7.19489 65.6779 -13.8628 TIMING: 48688000 CPU: 96950.2, 0.0097659/step Wall: 96950.2, 0.0097659/step, 3.55913 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48688000 1894.8652 10577.5372 6929.7715 87.0390 -81376.5928 428.4222 0.0000 0.0000 24405.5159 -37053.4419 310.1485 -61458.9577 -36878.5084 310.6040 -235.9822 -201.7741 350850.5165 7.4030 7.7820 PRESSURE: 48688500 -313.188 -69.0904 130.373 -69.0904 251.31 -437.453 130.373 -437.453 -209.558 GPRESSURE: 48688500 -305.52 -114.683 156.645 -94.6065 295.741 -392.881 93.6273 -496.018 -163.124 PRESSAVG: 48688500 10.3554 -4.18989 -4.78294 -4.18989 -11.6202 44.9953 -4.78294 44.9953 -28.5793 GPRESSAVG: 48688500 10.9175 -3.92598 -6.25565 -2.53028 -10.5608 45.3626 -4.13162 46.169 -30.0784 TIMING: 48688500 CPU: 96955.1, 0.00975416/step Wall: 96955.1, 0.00975416/step, 3.55349 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48688500 1914.3318 10504.3692 6885.3494 95.2298 -81555.9884 594.3590 0.0000 0.0000 24344.0544 -37218.2949 309.3674 -61562.3492 -37029.9445 309.7825 -90.4786 -57.6344 348618.2854 -9.9480 -9.9072 LDB: ============= START OF LOAD BALANCING ============== 96961.2 LDB: ============== END OF LOAD BALANCING =============== 96961.2 LDB: =============== DONE WITH MIGRATION ================ 96961.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96961.6 LDB: Largest compute 100 load 0.044427 is 13.4% of average load 0.330761 LDB: Average compute 0.012466 is 3.8% of average load 0.330761 LDB: TIME 96961.6 LOAD: AVG 0.330761 MAX 0.354914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96961.6 LOAD: AVG 0.330761 MAX 0.354914 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96961.6 LOAD: AVG 0.330761 MAX 0.349934 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96961.6 LDB: =============== DONE WITH MIGRATION ================ 96961.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48689000 23.4682 157.255 194.151 157.255 -78.8781 -33.269 194.151 -33.269 501.756 GPRESSURE: 48689000 14.7782 89.2503 192.504 266.67 -109.571 -163.928 355.096 -58.9235 569.558 PRESSAVG: 48689000 -3.43536 -10.8959 -33.7537 -10.8959 24.6336 15.1158 -33.7537 15.1158 32.4621 GPRESSAVG: 48689000 -4.28717 -11.4971 -34.1843 -10.5919 24.4362 14.8184 -33.5693 14.2477 33.1159 TIMING: 48689000 CPU: 96960, 0.00978603/step Wall: 96960, 0.00978603/step, 3.56375 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48689000 1899.5881 10495.0354 6846.3851 76.4265 -81537.4540 654.5874 0.0000 0.0000 24406.9613 -37158.4701 310.1668 -61565.4314 -36976.5444 310.1157 148.7819 158.2551 350436.5759 17.8868 17.7550 PRESSURE: 48689500 54.5136 -40.3217 56.7704 -40.3217 35.6179 -457.903 56.7704 -457.903 -454.085 GPRESSURE: 48689500 53.7498 -249.986 61.6081 -79.9459 67.9295 -501.011 -59.5896 -417.387 -434.376 PRESSAVG: 48689500 43.7048 -52.4396 57.8317 -52.4396 8.06367 -54.0853 57.8317 -54.0853 8.13139 GPRESSAVG: 48689500 44.091 -50.775 57.4951 -52.8429 7.51808 -53.7288 57.7449 -52.3769 7.54686 TIMING: 48689500 CPU: 96964.8, 0.00976701/step Wall: 96964.8, 0.00976701/step, 3.55546 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48689500 1909.1171 10399.6455 6873.7015 107.2100 -81321.3761 673.4614 0.0000 0.0000 24381.8654 -36976.3751 309.8479 -61358.2405 -36798.4380 311.1829 -121.3178 -104.2323 351081.4389 19.9666 19.7186 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 429.638 -89.2571 -107.856 -89.2571 143.073 222.234 -107.856 222.234 601.398 GPRESSURE: 48690000 397.083 -238.99 18.5386 29.8078 221.734 194.499 23.5307 219.987 622.613 PRESSAVG: 48690000 -10.7147 39.8369 39.7711 39.8369 15.9588 -50.8709 39.7711 -50.8709 -29.5146 GPRESSAVG: 48690000 -11.1303 39.1864 39.0858 39.7714 15.2209 -49.2279 40.7543 -50.1502 -30.066 TIMING: 48690000 CPU: 96969.7, 0.00974853/step Wall: 96969.7, 0.00974852/step, 3.54738 hours remaining, 3952.265625 MB of memory 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 1910.9308 10438.7141 6844.5859 94.9027 -81718.1641 923.4653 0.0000 0.0000 24379.3025 -37126.2627 309.8153 -61505.5653 -36946.7551 310.2322 391.3695 413.8101 348947.4122 -8.0902 -8.6585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48690000 PRESSURE: 48690500 158.277 -16.0671 -194.735 -16.0671 -146.776 137.484 -194.735 137.484 -549.205 GPRESSURE: 48690500 70.6885 -71.6 -150.547 99.2088 77.79 199.518 -175.52 111.379 -501.559 PRESSAVG: 48690500 -46.1127 5.16904 6.95241 5.16904 95.4517 40.5842 6.95241 40.5842 -10.4803 GPRESSAVG: 48690500 -46.8223 5.11183 4.66471 6.41555 96.2652 39.0673 6.80015 39.0132 -10.5948 TIMING: 48690500 CPU: 96974.6, 0.00978656/step Wall: 96974.6, 0.00978656/step, 3.55986 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48690500 1896.0728 10451.3509 6804.7041 84.4039 -81549.9531 569.5273 0.0000 0.0000 24470.5183 -37273.3759 310.9745 -61743.8942 -37104.4122 309.7464 -179.2343 -117.6935 350275.8247 12.9529 12.9493 LDB: ============= START OF LOAD BALANCING ============== 96976.8 LDB: ============== END OF LOAD BALANCING =============== 96976.8 LDB: =============== DONE WITH MIGRATION ================ 96976.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96977.2 LDB: Largest compute 100 load 0.047021 is 14.2% of average load 0.330890 LDB: Average compute 0.012443 is 3.8% of average load 0.330890 LDB: TIME 96977.2 LOAD: AVG 0.33089 MAX 0.354697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96977.2 LOAD: AVG 0.33089 MAX 0.354697 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96977.2 LOAD: AVG 0.33089 MAX 0.350469 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96977.2 LDB: =============== DONE WITH MIGRATION ================ 96977.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48691000 -314.474 106.708 58.6791 106.708 -599.848 -229.411 58.6791 -229.411 -415.653 GPRESSURE: 48691000 -392.375 195.988 112.882 265.794 -484.576 -149.623 -14.527 -1.39587 -433.769 PRESSAVG: 48691000 -15.3111 62.7289 -20.4489 62.7289 20.8226 41.968 -20.4489 41.968 11.6867 GPRESSAVG: 48691000 -14.6266 62.7499 -19.9896 62.6659 21.6366 44.1729 -23.358 42.6217 10.892 TIMING: 48691000 CPU: 96979.5, 0.00979943/step Wall: 96979.5, 0.00979943/step, 3.56318 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48691000 1955.6120 10333.0186 6895.9451 89.9922 -81721.2838 786.8338 0.0000 0.0000 24273.8402 -37386.0420 308.4751 -61659.8821 -37199.9099 308.9328 -443.3251 -436.9067 349811.9587 5.7327 5.9673 PRESSURE: 48691500 336.854 -120.958 227.646 -120.958 -420.186 -131.991 227.646 -131.991 -77.4058 GPRESSURE: 48691500 228.094 -34.5857 111.148 -123.483 -205.006 -53.0939 123.464 123.487 -92.5667 PRESSAVG: 48691500 -4.74439 2.90254 27.9982 2.90254 6.3007 -40.9351 27.9982 -40.9351 9.74153 GPRESSAVG: 48691500 -4.81158 2.57244 26.9228 0.884794 5.28946 -43.0066 28.018 -42.4525 11.2678 TIMING: 48691500 CPU: 96984.4, 0.00978934/step Wall: 96984.4, 0.00978934/step, 3.55815 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48691500 1868.7549 10371.3883 6847.9421 88.8391 -81440.5167 634.2631 0.0000 0.0000 24496.8973 -37132.4319 311.3098 -61629.3292 -36955.8907 308.8025 -53.5793 -23.1593 351068.5383 3.7659 3.9152 PRESSURE: 48692000 -263.393 -379.831 -114.234 -379.831 -124.868 -173.34 -114.234 -173.34 206.569 GPRESSURE: 48692000 -293.396 -446.128 -155.715 -397.264 -85.1928 -167.82 -25.2969 -24.8898 304.947 PRESSAVG: 48692000 -14.9173 20.6178 -18.4008 20.6178 -43.6196 28.5219 -18.4008 28.5219 5.16845 GPRESSAVG: 48692000 -14.2532 19.7638 -18.0371 21.9966 -44.0108 28.0642 -16.8927 29.6687 6.31757 TIMING: 48692000 CPU: 96989.3, 0.00977553/step Wall: 96989.3, 0.00977553/step, 3.55178 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48692000 1921.3771 10399.0784 6886.2767 90.4537 -81450.1902 644.9996 0.0000 0.0000 24574.4055 -36933.5991 312.2947 -61508.0046 -36744.4396 309.5408 -60.5637 -24.5472 350459.9423 -17.7895 -17.3155 LDB: ============= START OF LOAD BALANCING ============== 96992.5 LDB: ============== END OF LOAD BALANCING =============== 96992.5 LDB: =============== DONE WITH MIGRATION ================ 96992.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96992.9 LDB: Largest compute 107 load 0.046295 is 14.0% of average load 0.331361 LDB: Average compute 0.012453 is 3.8% of average load 0.331361 LDB: TIME 96992.9 LOAD: AVG 0.331361 MAX 0.357175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 96992.9 LOAD: AVG 0.331361 MAX 0.357175 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 96992.9 LOAD: AVG 0.331361 MAX 0.350368 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 96992.9 LDB: =============== DONE WITH MIGRATION ================ 96992.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48692500 114.913 98.4353 177.983 98.4353 -426.796 98.1406 177.983 98.1406 34.8916 GPRESSURE: 48692500 152.948 149.313 269.407 74.2679 -418.082 -19.5501 232.367 -12.4612 92.0433 PRESSAVG: 48692500 43.2901 -6.88832 47.1724 -6.88832 -21.0359 -30.749 47.1724 -30.749 -4.65328 GPRESSAVG: 48692500 43.7769 -6.37637 45.3497 -6.94356 -20.0635 -30.951 47.1321 -31.4179 -6.05722 TIMING: 48692500 CPU: 96994.2, 0.0097587/step Wall: 96994.2, 0.0097587/step, 3.54431 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48692500 1905.9344 10377.8108 6888.6357 92.3476 -81464.8628 748.8949 0.0000 0.0000 24524.8534 -36926.3859 311.6650 -61451.2393 -36749.0107 309.8328 -92.3303 -57.6969 350178.1817 5.8670 5.8854 PRESSURE: 48693000 438.301 -174.255 92.6791 -174.255 303.578 -53.6706 92.6791 -53.6706 692.306 GPRESSURE: 48693000 371.95 -176.852 10.6218 -192.016 378.827 59.8721 72.3895 -115.885 741.518 PRESSAVG: 48693000 80.3403 35.8695 3.27023 35.8695 -66.9407 -75.3893 3.27023 -75.3893 18.1902 GPRESSAVG: 48693000 81.304 33.8312 3.1373 32.2009 -67.3053 -75.7457 4.5835 -75.8305 17.5358 TIMING: 48693000 CPU: 96999, 0.00968557/step Wall: 96999, 0.00968557/step, 3.5164 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48693000 1883.6722 10517.6328 6851.7343 89.9995 -81648.5398 874.1213 0.0000 0.0000 24360.5989 -37070.7809 309.5777 -61431.3798 -36904.0393 309.7285 478.0617 497.4315 350502.6163 10.5299 10.5115 PRESSURE: 48693500 63.9807 296.066 31.0185 296.066 219.898 -211.984 31.0185 -211.984 -204.732 GPRESSURE: 48693500 69.3194 259.906 167.367 449.083 433.086 -159.722 170.631 -341.014 -294.739 PRESSAVG: 48693500 46.6911 41.3767 3.05587 41.3767 -60.7556 -89.4693 3.05587 -89.4693 -12.2383 GPRESSAVG: 48693500 46.0761 40.7479 1.45823 41.0469 -61.4884 -88.1312 2.68182 -90.8738 -10.7612 TIMING: 48693500 CPU: 97003.9, 0.00968939/step Wall: 97003.9, 0.00968939/step, 3.51644 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48693500 1933.0214 10473.7362 6904.3777 98.1317 -81587.3607 791.4174 0.0000 0.0000 24320.4265 -37066.2498 309.0671 -61386.6763 -36896.6009 309.8700 26.3822 69.2223 350786.0375 -8.7676 -8.7245 LDB: ============= START OF LOAD BALANCING ============== 97008 LDB: ============== END OF LOAD BALANCING =============== 97008 LDB: =============== DONE WITH MIGRATION ================ 97008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97008.4 LDB: Largest compute 100 load 0.049780 is 15.1% of average load 0.330380 LDB: Average compute 0.012440 is 3.8% of average load 0.330380 LDB: TIME 97008.4 LOAD: AVG 0.33038 MAX 0.352368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97008.4 LOAD: AVG 0.33038 MAX 0.352368 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97008.4 LOAD: AVG 0.33038 MAX 0.3494 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97008.4 LDB: =============== DONE WITH MIGRATION ================ 97008.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48694000 554.965 99.548 -2.76277 99.548 388.949 1.04915 -2.76277 1.04915 -215.465 GPRESSURE: 48694000 519.522 25.5048 -54.9159 176.849 363.786 -11.2423 44.8993 155.38 -139.299 PRESSAVG: 48694000 27.9917 31.3984 19.425 31.3984 -18.2037 -55.7327 19.425 -55.7327 34.7596 GPRESSAVG: 48694000 28.9266 33.214 18.7246 30.375 -18.1521 -55.6001 20.3201 -54.9789 33.5426 TIMING: 48694000 CPU: 97008.7, 0.00976503/step Wall: 97008.7, 0.00976503/step, 3.54254 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48694000 1864.2100 10548.2573 6856.3578 101.3048 -81564.2820 867.9633 0.0000 0.0000 24384.5573 -36941.6315 309.8821 -61326.1888 -36766.5448 309.9696 242.8164 248.0029 350737.2754 14.8492 14.7724 PRESSURE: 48694500 294.929 -184.354 414.763 -184.354 521.151 -114.501 414.763 -114.501 -166.777 GPRESSURE: 48694500 371.438 -189.535 251.271 -53.5311 443.679 -234.542 283.243 90.3623 -79.3571 PRESSAVG: 48694500 28.8388 41.4 -25.1587 41.4 -61.1863 49.38 -25.1587 49.38 41.9535 GPRESSAVG: 48694500 28.3766 42.1348 -27.6399 40.7024 -61.1574 51.0115 -23.201 49.8716 40.3811 TIMING: 48694500 CPU: 97013.6, 0.0096626/step Wall: 97013.6, 0.0096626/step, 3.50403 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48694500 1911.2785 10428.0020 6866.6307 95.5905 -81391.7793 629.3032 0.0000 0.0000 24478.8167 -36982.1577 311.0800 -61460.9744 -36800.2381 310.5997 216.4344 245.2535 350857.7478 3.2020 2.5334 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 -638.188 -179.899 11.0095 -179.899 91.4125 261.409 11.0095 261.409 132.022 GPRESSURE: 48695000 -668.522 -205.718 -46.5312 -222.343 187.572 235.821 57.0797 122.551 66.3808 PRESSAVG: 48695000 -41.6231 10.6268 -51.0052 10.6268 -19.3195 73.6879 -51.0052 73.6879 0.192601 GPRESSAVG: 48695000 -40.2368 11.6148 -50.8165 12.0035 -19.5772 74.375 -52.5533 71.7719 -1.06798 TIMING: 48695000 CPU: 97018.5, 0.00978544/step Wall: 97018.5, 0.00978544/step, 3.54722 hours remaining, 3952.265625 MB of memory 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 1911.1141 10677.0902 6892.6378 76.1151 -81175.0270 498.4020 0.0000 0.0000 24376.0993 -36743.5683 309.7746 -61119.6677 -36565.5082 310.9599 -138.2511 -138.1898 349990.0812 -20.2500 -20.2940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48695000 LDB: ============= START OF LOAD BALANCING ============== 97023.6 LDB: ============== END OF LOAD BALANCING =============== 97023.6 LDB: =============== DONE WITH MIGRATION ================ 97023.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97024 LDB: Largest compute 100 load 0.042530 is 12.9% of average load 0.329348 LDB: Average compute 0.012438 is 3.8% of average load 0.329348 LDB: TIME 97024 LOAD: AVG 0.329348 MAX 0.353256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97024 LOAD: AVG 0.329348 MAX 0.353256 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97024 LOAD: AVG 0.329348 MAX 0.348884 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97024 LDB: =============== DONE WITH MIGRATION ================ 97024 Info: useSync: 1 useProxySync: 0 PRESSURE: 48695500 174.323 -27.486 384.24 -27.486 406.472 -286.218 384.24 -286.218 -289.669 GPRESSURE: 48695500 189.618 125.76 209.881 32.1385 232.369 -390.07 216.086 -265.953 -94.5483 PRESSAVG: 48695500 67.4139 3.2597 11.1567 3.2597 -17.8009 36.2315 11.1567 36.2315 -33.925 GPRESSAVG: 48695500 66.7085 1.18832 10.83 3.21596 -19.678 35.1452 9.58119 37.8928 -32.4097 TIMING: 48695500 CPU: 97023.4, 0.00976038/step Wall: 97023.4, 0.00976038/step, 3.53678 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48695500 1888.1682 10439.5381 6849.7730 94.9818 -81481.5834 843.9758 0.0000 0.0000 24408.7032 -36956.4433 310.1890 -61365.1465 -36776.3821 310.9848 97.0422 109.1460 350023.0050 5.2293 4.8736 PRESSURE: 48696000 368.681 -236.091 114.633 -236.091 220.039 70.607 114.633 70.607 405.307 GPRESSURE: 48696000 489.573 -16.9056 68.1094 -321.967 222.194 95.6948 164.034 115.604 363.094 PRESSAVG: 48696000 33.6794 20.3463 -58.4914 20.3463 -34.1912 -7.8316 -58.4914 -7.8316 -33.0879 GPRESSAVG: 48696000 35.002 21.4596 -60.0822 20.8462 -33.6983 -5.28981 -59.2118 -8.14102 -33.6015 TIMING: 48696000 CPU: 97028.2, 0.00964141/step Wall: 97028.2, 0.00964141/step, 3.49233 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48696000 1948.0596 10420.2103 6907.2050 97.3367 -81366.1188 730.6032 0.0000 0.0000 24335.1143 -36927.5896 309.2538 -61262.7039 -36749.3791 310.0833 331.3423 358.2868 350408.6792 -11.1999 -10.7659 PRESSURE: 48696500 -569.11 308.822 -203.162 308.822 281.18 27.3893 -203.162 27.3893 -156.653 GPRESSURE: 48696500 -531.044 433.096 -210.703 297.047 187.243 74.6696 -61.3314 -124.714 -97.811 PRESSAVG: 48696500 16.3349 23.8405 -46.1785 23.8405 -31.9307 -21.1667 -46.1785 -21.1667 5.66304 GPRESSAVG: 48696500 16.4942 22.0401 -45.743 24.1258 -30.6574 -21.627 -46.5136 -22.6979 3.5925 TIMING: 48696500 CPU: 97033, 0.00969645/step Wall: 97033, 0.00969645/step, 3.51092 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48696500 1871.7744 10443.9394 6908.7530 97.2747 -81760.6533 764.4543 0.0000 0.0000 24473.8518 -37200.6056 311.0169 -61674.4575 -37014.4492 308.8801 -148.1944 -147.2040 350541.9768 -3.3109 -3.5236 LDB: ============= START OF LOAD BALANCING ============== 97039.1 LDB: ============== END OF LOAD BALANCING =============== 97039.1 LDB: =============== DONE WITH MIGRATION ================ 97039.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97039.5 LDB: Largest compute 100 load 0.044987 is 13.6% of average load 0.329931 LDB: Average compute 0.012463 is 3.8% of average load 0.329931 LDB: TIME 97039.5 LOAD: AVG 0.329931 MAX 0.354596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97039.5 LOAD: AVG 0.329931 MAX 0.354596 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97039.5 LOAD: AVG 0.329931 MAX 0.349485 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97039.5 LDB: =============== DONE WITH MIGRATION ================ 97039.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48697000 -18.5962 155.56 192.694 155.56 -456.925 -22.7418 192.694 -22.7418 -113.061 GPRESSURE: 48697000 -59.1396 -4.23982 298.306 181.745 -378.943 88.353 219.904 -108.615 -109.677 PRESSAVG: 48697000 24.5664 1.13313 -20.8986 1.13313 3.43677 10.3345 -20.8986 10.3345 -2.95061 GPRESSAVG: 48697000 23.7978 0.415605 -22.0115 -0.543271 3.14846 9.1625 -19.9171 10.5409 -2.61656 TIMING: 48697000 CPU: 97037.9, 0.00979768/step Wall: 97037.9, 0.00979768/step, 3.54621 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48697000 1965.7769 10415.2679 6808.8313 84.1138 -81501.1746 612.7973 0.0000 0.0000 24185.1614 -37429.2261 307.3482 -61614.3875 -37250.7752 308.8747 -196.1942 -182.5868 350051.4083 8.3509 8.1099 PRESSURE: 48697500 -249.029 67.473 149.211 67.473 238.593 -101.181 149.211 -101.181 525.318 GPRESSURE: 48697500 -174.357 9.96941 344.781 137.55 347.993 -121.01 288.245 -123.951 442.631 PRESSAVG: 48697500 24.6364 17.1395 7.6284 17.1395 -10.2441 14.6958 7.6284 14.6958 -7.37817 GPRESSAVG: 48697500 24.2049 17.4463 8.25372 18.2001 -10.1477 15.6707 6.73705 15.8108 -8.27206 TIMING: 48697500 CPU: 97042.8, 0.00969308/step Wall: 97042.8, 0.00969308/step, 3.50701 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48697500 1904.5761 10463.6786 6855.4761 85.6188 -81995.4479 959.5367 0.0000 0.0000 24530.6600 -37195.9016 311.7388 -61726.5616 -37014.8924 309.0694 171.6275 205.4226 350822.2560 2.3380 1.9284 PRESSURE: 48698000 387.985 334.836 119.502 334.836 -38.4825 163.997 119.502 163.997 1226.4 GPRESSURE: 48698000 434.799 193.643 54.2243 316.586 -21.0822 77.3465 241.095 58.8416 1218.24 PRESSAVG: 48698000 -27.6789 19.6833 -9.26751 19.6833 20.6066 -60.597 -9.26751 -60.597 11.6068 GPRESSAVG: 48698000 -27.9386 20.0254 -9.05915 20.285 20.0507 -61.6131 -9.21886 -60.104 11.3575 TIMING: 48698000 CPU: 97047.7, 0.00979098/step Wall: 97047.7, 0.00979098/step, 3.54107 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48698000 1910.9110 10435.8557 6845.1477 88.5207 -81766.9078 736.5865 0.0000 0.0000 24220.1699 -37529.7164 307.7931 -61749.8863 -37359.6690 308.7830 525.3000 543.9842 351213.8662 1.5115 1.1566 PRESSURE: 48698500 -186.02 -85.0797 102.346 -85.0797 -462.787 150.348 102.346 150.348 -522.951 GPRESSURE: 48698500 -73.2077 -39.1239 188.61 -237.946 -448.633 -41.6057 72.2579 36.6095 -579.225 PRESSAVG: 48698500 6.14477 -5.21873 7.21609 -5.21873 -96.0131 -5.97952 7.21609 -5.97952 -2.71664 GPRESSAVG: 48698500 4.60698 -2.80894 5.82642 -5.66166 -97.681 -5.28014 7.14566 -7.5418 -2.12827 TIMING: 48698500 CPU: 97052.5, 0.00970594/step Wall: 97052.5, 0.00970594/step, 3.50897 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48698500 1912.6416 10469.1816 6821.4778 90.6440 -81348.1392 514.7257 0.0000 0.0000 24362.9884 -37176.4801 309.6080 -61539.4685 -36998.3774 308.7803 -390.5863 -367.0220 353670.5358 -30.8617 -31.7341 LDB: ============= START OF LOAD BALANCING ============== 97054.7 LDB: ============== END OF LOAD BALANCING =============== 97054.7 LDB: =============== DONE WITH MIGRATION ================ 97054.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97055.1 LDB: Largest compute 2612 load 0.042866 is 13.0% of average load 0.329173 LDB: Average compute 0.012378 is 3.8% of average load 0.329173 LDB: TIME 97055.1 LOAD: AVG 0.329173 MAX 0.355324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97055.1 LOAD: AVG 0.329173 MAX 0.355324 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97055.1 LOAD: AVG 0.329173 MAX 0.348752 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97055.1 LDB: =============== DONE WITH MIGRATION ================ 97055.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48699000 272.582 -54.5949 164.668 -54.5949 237.551 360.173 164.668 360.173 389.312 GPRESSURE: 48699000 290.405 59.7909 -167.433 -161.912 234.038 87.5973 -28.8793 512.836 372.275 PRESSAVG: 48699000 67.8743 -3.79352 37.983 -3.79352 -52.1594 -56.4247 37.983 -56.4247 -0.757213 GPRESSAVG: 48699000 69.1012 -5.40807 37.4552 -3.91574 -53.0502 -56.7171 35.0242 -53.7405 -1.03122 TIMING: 48699000 CPU: 97057.4, 0.00979199/step Wall: 97057.4, 0.00979199/step, 3.53872 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48699000 1862.4653 10472.5683 6816.1202 95.2326 -81510.3996 812.6371 0.0000 0.0000 24321.7950 -37129.5811 309.0845 -61451.3761 -36954.1079 309.8821 299.8150 298.9059 351328.1610 4.9859 5.0066 PRESSURE: 48699500 -109.502 232.217 -39.0419 232.217 -273.4 -213.844 -39.0419 -213.844 512.274 GPRESSURE: 48699500 51.2467 174.732 -72.7571 173.119 -296.332 -336.487 41.5471 -380.992 404.694 PRESSAVG: 48699500 21.7064 -0.954922 -2.85062 -0.954922 -17.8723 -1.94986 -2.85062 -1.94986 30.1553 GPRESSAVG: 48699500 23.9899 -2.81743 -2.44834 -0.61235 -17.7209 -2.65498 -3.61947 -3.75774 29.0274 TIMING: 48699500 CPU: 97062.3, 0.00976187/step Wall: 97062.3, 0.00976187/step, 3.52647 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48699500 1869.5237 10480.5672 6881.3896 82.5514 -81548.3217 658.6261 0.0000 0.0000 24380.0189 -37195.6449 309.8245 -61575.6638 -37028.6848 309.7174 43.1239 53.2029 351297.1339 11.3298 11.7655 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 305.008 348.297 -224.347 348.297 451.929 -161.542 -224.347 -161.542 476.158 GPRESSURE: 48700000 364.764 339.01 -215.781 496.486 581.24 -205.681 -343.266 -268.684 384.163 PRESSAVG: 48700000 17.7758 -1.0792 35.7984 -1.0792 -41.1181 -47.6024 35.7984 -47.6024 -9.10886 GPRESSAVG: 48700000 16.5089 -1.20686 35.2763 -1.03963 -42.0536 -48.1934 36.2732 -49.361 -8.10098 TIMING: 48700000 CPU: 97067.2, 0.00985724/step Wall: 97067.2, 0.00985724/step, 3.55956 hours remaining, 3952.265625 MB of memory 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 1883.6026 10390.4036 6897.8006 91.1260 -81694.6498 885.2891 0.0000 0.0000 24426.6342 -37119.7936 310.4168 -61546.4278 -36943.7940 309.9239 411.0315 443.3891 349828.4166 -10.8171 -11.2152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48700000 LDB: ============= START OF LOAD BALANCING ============== 97070.4 LDB: ============== END OF LOAD BALANCING =============== 97070.4 LDB: =============== DONE WITH MIGRATION ================ 97070.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97070.8 LDB: Largest compute 107 load 0.044976 is 13.6% of average load 0.329952 LDB: Average compute 0.012471 is 3.8% of average load 0.329952 LDB: TIME 97070.8 LOAD: AVG 0.329952 MAX 0.359368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97070.8 LOAD: AVG 0.329952 MAX 0.359368 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97070.8 LOAD: AVG 0.329952 MAX 0.349224 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97070.8 LDB: =============== DONE WITH MIGRATION ================ 97070.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48700500 -9.56604 -270.748 177.165 -270.748 308.697 6.64247 177.165 6.64247 -41.3328 GPRESSURE: 48700500 79.4952 -307.338 266.226 -304.643 262.941 34.6369 200.299 115.849 -29.4964 PRESSAVG: 48700500 -22.7036 40.5288 14.1093 40.5288 30.5567 -41.176 14.1093 -41.176 8.78198 GPRESSAVG: 48700500 -23.6523 42.3531 14.1201 41.813 29.7762 -41.721 12.7742 -41.5477 9.16258 TIMING: 48700500 CPU: 97072.1, 0.00976522/step Wall: 97072.1, 0.00976522/step, 3.52497 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48700500 1935.6986 10535.0562 6863.5993 97.0435 -81472.3215 666.7067 0.0000 0.0000 24553.4155 -36820.8017 312.0280 -61374.2172 -36646.0854 311.4586 85.9327 104.3134 349578.6305 5.5450 5.0955 PRESSURE: 48701000 -43.6643 310.954 323.893 310.954 74.8142 215.293 323.893 215.293 -117.573 GPRESSURE: 48701000 -72.6391 152.335 374.345 82.3869 177.22 249.14 429.81 395.873 -146.244 PRESSAVG: 48701000 -52.5101 34.172 38.9665 34.172 13.6227 -7.69081 38.9665 -7.69081 -14.5147 GPRESSAVG: 48701000 -54.6255 33.8881 37.3757 35.5718 14.4212 -6.67381 39.8284 -7.2021 -15.2209 TIMING: 48701000 CPU: 97077, 0.00976599/step Wall: 97077, 0.00976599/step, 3.5239 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48701000 1888.4998 10591.5303 6825.7192 77.9820 -81233.6158 505.1989 0.0000 0.0000 24626.5612 -36718.1244 312.9575 -61344.6856 -36544.4899 311.1942 -28.8078 -13.8878 349909.8212 -17.8007 -18.4751 PRESSURE: 48701500 -439.114 261.055 -53.0379 261.055 -206.508 -602.928 -53.0379 -602.928 389.892 GPRESSURE: 48701500 -301.517 136.044 -36.3779 431.302 -145.237 -572.205 -118.122 -349.745 265.868 PRESSAVG: 48701500 29.7449 -12.4516 27.3827 -12.4516 -6.93359 58.4052 27.3827 58.4052 -10.9722 GPRESSAVG: 48701500 30.0464 -11.6131 27.7873 -12.2335 -7.69823 59.3139 25.46 58.6325 -10.6309 TIMING: 48701500 CPU: 97081.9, 0.009801/step Wall: 97081.9, 0.009801/step, 3.53516 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48701500 1926.0448 10558.0054 6806.2503 94.0310 -81417.1641 701.3319 0.0000 0.0000 24306.8760 -37024.6246 308.8949 -61331.5007 -36846.9588 311.3922 -85.2432 -60.2950 350147.4684 3.9464 3.9058 LDB: ============= START OF LOAD BALANCING ============== 97086 LDB: ============== END OF LOAD BALANCING =============== 97086 LDB: =============== DONE WITH MIGRATION ================ 97086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97086.4 LDB: Largest compute 107 load 0.042400 is 12.8% of average load 0.330063 LDB: Average compute 0.012448 is 3.8% of average load 0.330063 LDB: TIME 97086.4 LOAD: AVG 0.330063 MAX 0.356966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97086.4 LOAD: AVG 0.330063 MAX 0.356966 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97086.4 LOAD: AVG 0.330063 MAX 0.349245 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97086.4 LDB: =============== DONE WITH MIGRATION ================ 97086.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48702000 11.6456 316.205 58.2628 316.205 -839.42 -106.934 58.2628 -106.934 -705.984 GPRESSURE: 48702000 -19.1725 202.463 84.3769 77.3019 -791.355 -181.824 -129.647 -12.5935 -653.6 PRESSAVG: 48702000 14.2238 -9.75032 -25.4722 -9.75033 -21.0403 -30.9455 -25.4722 -30.9455 -16.6638 GPRESSAVG: 48702000 13.1844 -8.33118 -25.3923 -9.34046 -20.8239 -29.0905 -26.1067 -31.1141 -18.9512 TIMING: 48702000 CPU: 97086.8, 0.00980578/step Wall: 97086.8, 0.00980578/step, 3.53553 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48702000 1872.5713 10490.4489 6826.1954 94.2081 -81197.7838 586.6941 0.0000 0.0000 24369.0639 -36958.6021 309.6852 -61327.6660 -36778.7609 310.0315 -511.2530 -488.0423 350690.9870 -7.8268 -8.8636 PRESSURE: 48702500 -291.797 70.9051 -211.304 70.9051 171.025 140.499 -211.304 140.499 118.419 GPRESSURE: 48702500 -218.872 -24.8176 -203.565 147.662 185.324 164.124 -273.726 146.571 63.7973 PRESSAVG: 48702500 -47.7254 1.75062 17.1117 1.75062 -2.25251 -18.9234 17.1117 -18.9234 -18.1512 GPRESSAVG: 48702500 -47.0486 4.22645 16.7173 4.02376 -2.35314 -19.5324 16.2788 -19.6556 -20.3203 TIMING: 48702500 CPU: 97091.7, 0.0097897/step Wall: 97091.7, 0.0097897/step, 3.52837 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48702500 1939.4426 10590.5748 6877.7128 84.4254 -81618.8518 659.7094 0.0000 0.0000 24346.1607 -37120.8262 309.3942 -61466.9869 -36937.3662 310.2301 -0.7846 10.0831 350106.6312 -22.7097 -23.2407 PRESSURE: 48703000 66.2482 -125.745 43.0985 -125.745 -131.684 -290.649 43.0985 -290.649 4.78334 GPRESSURE: 48703000 49.2546 -117.947 167.016 -95.6478 -119.363 -401.948 175.705 -341.402 29.6143 PRESSAVG: 48703000 -4.3543 -26.5647 -9.54348 -26.5647 -3.57931 -36.6539 -9.54348 -36.6539 -9.7311 GPRESSAVG: 48703000 -6.85421 -28.5858 -7.16357 -27.3191 -3.38857 -36.725 -9.33302 -36.1924 -6.45377 TIMING: 48703000 CPU: 97096.6, 0.00973826/step Wall: 97096.6, 0.00973826/step, 3.50848 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48703000 1904.0616 10404.4788 6868.8727 92.5492 -81375.8016 700.8866 0.0000 0.0000 24364.3813 -37040.5714 309.6257 -61404.9527 -36857.7881 309.7289 -20.2174 -13.4981 351470.6922 -5.8882 -5.5655 LDB: ============= START OF LOAD BALANCING ============== 97101.7 LDB: ============== END OF LOAD BALANCING =============== 97101.7 LDB: =============== DONE WITH MIGRATION ================ 97101.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97102.1 LDB: Largest compute 107 load 0.044541 is 13.4% of average load 0.331846 LDB: Average compute 0.012449 is 3.8% of average load 0.331846 LDB: TIME 97102.1 LOAD: AVG 0.331846 MAX 0.352618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97102.1 LOAD: AVG 0.331846 MAX 0.352618 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97102.1 LOAD: AVG 0.331846 MAX 0.351122 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97102.1 LDB: =============== DONE WITH MIGRATION ================ 97102.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48703500 512.249 3.97111 -410.752 3.97111 740.33 -159.912 -410.752 -159.912 -557.328 GPRESSURE: 48703500 459.487 -90.5291 -249.737 165.263 751.545 44.813 -365.869 -113.927 -441.81 PRESSAVG: 48703500 -13.7916 8.3284 22.3909 8.3284 52.1768 -32.1718 22.3909 -32.1718 -14.0679 GPRESSAVG: 48703500 -13.3961 8.91673 21.4343 10.7775 52.2989 -32.5779 22.7967 -30.477 -13.9983 TIMING: 48703500 CPU: 97101.5, 0.00981494/step Wall: 97101.5, 0.00981494/step, 3.53474 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48703500 1941.0342 10339.9378 6907.1073 81.8078 -81384.9666 580.0807 0.0000 0.0000 24534.5634 -37000.4355 311.7884 -61534.9989 -36821.2794 310.1826 231.7502 256.4076 349595.1777 8.1057 8.3015 PRESSURE: 48704000 -88.5138 -47.4531 138.698 -47.4531 331.076 -59.575 138.698 -59.575 -411.645 GPRESSURE: 48704000 18.1832 -190.926 40.3447 29.0274 229.974 180.706 55.3121 -49.5925 -394.557 PRESSAVG: 48704000 -37.1592 32.0963 31.0842 32.0963 58.25 33.7122 31.0842 33.7122 10.7847 GPRESSAVG: 48704000 -34.5483 32.6293 29.3106 31.0718 58.1251 33.404 29.5954 33.5131 9.85646 TIMING: 48704000 CPU: 97106.3, 0.00976973/step Wall: 97106.3, 0.00976973/step, 3.5171 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48704000 1892.1448 10381.9103 6907.8373 90.2321 -81567.5570 568.7963 0.0000 0.0000 24446.6168 -37280.0193 310.6708 -61726.6361 -37097.5326 309.9002 -56.3608 -48.7999 349726.1324 10.6252 11.1444 PRESSURE: 48704500 -309.319 -187.161 -210.939 -187.161 9.52878 114.165 -210.939 114.165 -185.655 GPRESSURE: 48704500 -362.425 -100.609 -145.946 -102.637 62.3551 39.8641 -98.8068 115.805 -106.147 PRESSAVG: 48704500 -31.4665 44.2351 58.5479 44.2351 42.372 70.0221 58.5479 70.0221 -6.50994 GPRESSAVG: 48704500 -32.7927 44.0941 58.815 44.3244 42.8433 68.4851 59.6183 68.5947 -5.55853 TIMING: 48704500 CPU: 97111.2, 0.00974839/step Wall: 97111.2, 0.00974839/step, 3.50807 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48704500 1926.2487 10337.3708 6873.9273 92.8888 -81599.3170 806.4693 0.0000 0.0000 24255.3467 -37307.0653 308.2401 -61562.4121 -37128.9569 308.9511 -161.8149 -135.4058 350275.5093 1.4652 1.4973 LDB: ============= START OF LOAD BALANCING ============== 97117.3 LDB: ============== END OF LOAD BALANCING =============== 97117.3 LDB: =============== DONE WITH MIGRATION ================ 97117.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97117.7 LDB: Largest compute 2527 load 0.043892 is 13.3% of average load 0.329092 LDB: Average compute 0.012425 is 3.8% of average load 0.329092 LDB: TIME 97117.7 LOAD: AVG 0.329092 MAX 0.36338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97117.7 LOAD: AVG 0.329092 MAX 0.36338 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97117.7 LOAD: AVG 0.329092 MAX 0.348562 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97117.7 LDB: =============== DONE WITH MIGRATION ================ 97117.7 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 691.904 194.294 -344.168 194.294 -320.701 87.7893 -344.168 87.7893 -35.8167 GPRESSURE: 48705000 716.185 98.964 -497.489 290.559 -200.071 4.96489 -274.938 6.34328 -76.2133 PRESSAVG: 48705000 3.59466 4.03848 -37.8655 4.03848 30.9594 19.3466 -37.8655 19.3466 10.6045 GPRESSAVG: 48705000 3.41023 5.21072 -37.2306 3.18569 31.8941 18.1504 -38.8242 21.6361 9.23222 TIMING: 48705000 CPU: 97116.1, 0.00984409/step Wall: 97116.1, 0.00984409/step, 3.54114 hours remaining, 3952.265625 MB of memory 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 1896.7404 10529.8243 6890.3480 89.4236 -81780.9944 818.2440 0.0000 0.0000 24376.6468 -37179.7674 309.7816 -61556.4141 -37004.5793 308.8038 111.7954 146.6338 350229.1477 15.0529 14.8455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48705000 PRESSURE: 48705500 134.975 -27.1184 44.7504 -27.1184 543.978 99.5426 44.7504 99.5426 546.049 GPRESSURE: 48705500 191.228 -99.7374 10.6677 -31.8817 668.048 154.064 104.576 103.218 402.592 PRESSAVG: 48705500 53.3155 24.9663 -26.903 24.9663 -68.7291 50.5636 -26.903 50.5636 -8.92465 GPRESSAVG: 48705500 54.3728 23.4196 -27.6077 23.9326 -67.9924 49.8443 -25.8337 50.2791 -7.16093 TIMING: 48705500 CPU: 97121, 0.00971745/step Wall: 97121, 0.00971745/step, 3.49423 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48705500 1900.5542 10395.8038 6863.4431 86.7339 -81319.5938 775.1258 0.0000 0.0000 24324.3265 -36973.6065 309.1167 -61297.9330 -36797.5658 310.5570 408.3338 420.6228 351754.9628 -8.1128 -6.9269 PRESSURE: 48706000 209.419 -125.229 -22.6257 -125.229 -46.207 141.819 -22.6257 141.819 478.491 GPRESSURE: 48706000 240.318 -187.277 -3.04804 -125.342 -10.5765 145.858 23.0528 149.661 486.169 PRESSAVG: 48706000 47.3617 49.4771 19.5463 49.4771 -36.3364 11.8794 19.5463 11.8794 -9.97305 GPRESSAVG: 48706000 48.8599 50.2265 19.7961 49.3636 -36.0631 12.228 19.0991 10.1787 -9.81963 TIMING: 48706000 CPU: 97125.9, 0.00972677/step Wall: 97125.9, 0.00972677/step, 3.49623 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48706000 1915.5890 10447.1588 6852.6552 100.0491 -81210.6555 514.5319 0.0000 0.0000 24407.1494 -36973.5221 310.1692 -61380.6715 -36807.1581 310.7407 213.9012 238.6367 350471.5930 0.3507 0.9924 PRESSURE: 48706500 -59.6788 -148.803 -19.7128 -148.803 -366.742 149.109 -19.7128 149.109 -942.06 GPRESSURE: 48706500 86.6745 -97.0816 26.6982 -157.092 -412.383 125.756 -68.05 203.111 -929.757 PRESSAVG: 48706500 47.1016 39.891 31.7158 39.891 -29.5216 -8.34941 31.7158 -8.34941 -11.9353 GPRESSAVG: 48706500 45.1858 38.2379 30.0852 38.1868 -30.4824 -8.06725 31.8968 -8.62196 -10.8084 TIMING: 48706500 CPU: 97130.7, 0.00970862/step Wall: 97130.7, 0.00970861/step, 3.48836 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48706500 1924.0203 10447.3020 6862.7321 106.0006 -81397.8500 535.4453 0.0000 0.0000 24380.4179 -37141.9318 309.8295 -61522.3497 -36965.3632 309.8638 -456.1602 -418.4886 351169.3038 1.8816 1.2983 LDB: ============= START OF LOAD BALANCING ============== 97132.9 LDB: ============== END OF LOAD BALANCING =============== 97132.9 LDB: =============== DONE WITH MIGRATION ================ 97132.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97133.3 LDB: Largest compute 2527 load 0.044137 is 13.4% of average load 0.329405 LDB: Average compute 0.012440 is 3.8% of average load 0.329405 LDB: TIME 97133.3 LOAD: AVG 0.329405 MAX 0.355153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97133.3 LOAD: AVG 0.329405 MAX 0.355153 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97133.3 LOAD: AVG 0.329405 MAX 0.348129 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97133.3 LDB: =============== DONE WITH MIGRATION ================ 97133.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48707000 107.434 179.857 176.438 179.857 -246.226 -354.087 176.438 -354.087 -408.941 GPRESSURE: 48707000 82.5484 15.6542 156.816 181.378 -180.087 -334.214 179.344 -425.918 -422.555 PRESSAVG: 48707000 42.7781 19.2186 -15.9137 19.2186 -2.5472 -9.29948 -15.9137 -9.29948 -27.7276 GPRESSAVG: 48707000 43.7735 17.8945 -16.9342 20.5656 -1.30685 -8.36323 -16.4335 -10.1365 -26.6809 TIMING: 48707000 CPU: 97135.6, 0.00979463/step Wall: 97135.6, 0.00979464/step, 3.51791 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48707000 1959.4217 10593.6405 6899.6731 97.1814 -81233.7698 605.3988 0.0000 0.0000 24196.0821 -36882.3722 307.4870 -61078.4542 -36712.3752 310.1647 -182.5779 -173.3647 351484.0618 4.1678 5.2619 PRESSURE: 48707500 244.618 -42.1873 366.049 -42.1873 55.1597 258.351 366.049 258.351 319.576 GPRESSURE: 48707500 317.831 -115.64 439.077 -125.688 79.545 396.818 393.334 440.554 315.872 PRESSAVG: 48707500 109.88 45.2346 -10.4219 45.2346 -39.7281 20.5934 -10.4219 20.5934 -4.322 GPRESSAVG: 48707500 110.324 44.7424 -8.69395 46.1552 -40.469 20.0043 -11.4555 20.699 -4.17556 TIMING: 48707500 CPU: 97140.5, 0.00980141/step Wall: 97140.5, 0.00980141/step, 3.51898 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48707500 1944.6656 10436.3547 6875.9040 94.2390 -81349.5052 582.9305 0.0000 0.0000 24223.9024 -37191.5090 307.8405 -61415.4114 -37017.1649 310.1710 206.4515 237.7495 349523.0423 21.9434 21.8931 PRESSURE: 48708000 33.9553 -174.369 20.5652 -174.369 -536.673 226.295 20.5652 226.295 -279.199 GPRESSURE: 48708000 3.30374 -229.995 -16.8975 -10.3759 -427.013 231.081 57.6562 258.66 -311.512 PRESSAVG: 48708000 27.7607 17.6899 0.0583959 17.6899 -39.4515 8.02702 0.0583959 8.02702 -11.3881 GPRESSAVG: 48708000 26.4964 17.0355 -0.921932 16.2824 -39.6324 8.2358 1.47832 8.02175 -10.3788 TIMING: 48708000 CPU: 97145.4, 0.00976966/step Wall: 97145.4, 0.00976966/step, 3.50622 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48708000 1935.4849 10477.8539 6876.1671 86.2970 -81644.9398 596.8124 0.0000 0.0000 24302.5552 -37369.7695 308.8400 -61672.3247 -37197.1079 309.2319 -260.6390 -245.0736 350224.7025 -7.6930 -7.8383 LDB: ============= START OF LOAD BALANCING ============== 97148.6 LDB: ============== END OF LOAD BALANCING =============== 97148.6 LDB: =============== DONE WITH MIGRATION ================ 97148.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97149 LDB: Largest compute 2527 load 0.044628 is 13.5% of average load 0.329944 LDB: Average compute 0.012416 is 3.8% of average load 0.329944 LDB: TIME 97149 LOAD: AVG 0.329944 MAX 0.354028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97149 LOAD: AVG 0.329944 MAX 0.354028 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97149 LOAD: AVG 0.329944 MAX 0.348909 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97149 LDB: =============== DONE WITH MIGRATION ================ 97149 Info: useSync: 1 useProxySync: 0 PRESSURE: 48708500 -778.149 265.252 112.827 265.252 -121.635 -312.803 112.827 -312.803 315.373 GPRESSURE: 48708500 -636.503 230.047 38.9848 291.696 -80.968 -161.611 234.246 -266.913 231.172 PRESSAVG: 48708500 6.78422 -16.7193 -1.08818 -16.7193 -75.1265 -2.17941 -1.08818 -2.17941 -30.9749 GPRESSAVG: 48708500 8.66324 -16.0822 0.950002 -16.6395 -74.5627 -1.60555 -1.2658 -2.62492 -31.6299 TIMING: 48708500 CPU: 97150.3, 0.00977203/step Wall: 97150.3, 0.00977203/step, 3.50572 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48708500 1946.9123 10456.9833 6903.5008 93.2492 -81463.3373 695.5386 0.0000 0.0000 24327.6701 -37039.4828 309.1592 -61367.1529 -36869.4235 309.2175 -194.8036 -162.0996 349017.8153 -33.1057 -32.5098 PRESSURE: 48709000 -466.668 -91.7184 103.756 -91.7184 -20.2752 -97.7065 103.756 -97.7065 -485.868 GPRESSURE: 48709000 -301.191 -204.183 191.794 16.8313 -120.523 -93.4656 205.222 76.0991 -522.648 PRESSAVG: 48709000 33.4939 -51.4863 28.5741 -51.4863 -6.71615e-05 72.6206 28.5741 72.6206 31.2599 GPRESSAVG: 48709000 33.4327 -51.3142 27.0256 -51.8331 0.160334 74.2318 27.4523 69.2821 31.7244 TIMING: 48709000 CPU: 97155.2, 0.00975356/step Wall: 97155.2, 0.00975356/step, 3.49774 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48709000 1902.9419 10450.1894 6874.3809 88.0561 -81364.5142 583.5809 0.0000 0.0000 24341.4339 -37123.9310 309.3341 -61465.3649 -36943.7253 310.0116 -324.2704 -314.7873 350333.6099 21.5846 21.7725 PRESSURE: 48709500 -297.476 35.2726 -338.044 35.2726 -129.522 -38.8773 -338.044 -38.8773 -69.9435 GPRESSURE: 48709500 -146.734 -189.703 -161.336 124.8 -161.45 -60.0448 -289.054 -33.1661 -124.407 PRESSAVG: 48709500 -23.1197 1.89001 28.8884 1.89001 20.5397 -43.3574 28.8884 -43.3574 2.16534 GPRESSAVG: 48709500 -24.477 0.0891097 28.4252 3.84236 19.667 -44.7863 30.1738 -41.9883 2.65294 TIMING: 48709500 CPU: 97160.1, 0.00978215/step Wall: 97160.1, 0.00978215/step, 3.50663 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48709500 1953.4410 10459.3865 6868.2101 95.2847 -81317.8229 553.3427 0.0000 0.0000 24387.1105 -37001.0474 309.9146 -61388.1579 -36817.4474 309.5397 -165.6473 -144.1971 350554.7185 -0.1382 -0.7190 LDB: ============= START OF LOAD BALANCING ============== 97164.2 LDB: ============== END OF LOAD BALANCING =============== 97164.2 LDB: =============== DONE WITH MIGRATION ================ 97164.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97164.6 LDB: Largest compute 100 load 0.046623 is 14.1% of average load 0.331783 LDB: Average compute 0.012465 is 3.8% of average load 0.331783 LDB: TIME 97164.6 LOAD: AVG 0.331783 MAX 0.362732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97164.6 LOAD: AVG 0.331783 MAX 0.362732 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97164.6 LOAD: AVG 0.331783 MAX 0.350252 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97164.6 LDB: =============== DONE WITH MIGRATION ================ 97164.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48710000 WRITING COORDINATES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48710000 -290.011 -241.492 108.728 -241.492 -199.279 201.497 108.728 201.497 97.5186 GPRESSURE: 48710000 -236.469 -139.264 267.216 -238.102 -111.781 84.4227 142.719 145.384 68.4995 PRESSAVG: 48710000 37.4497 -18.3794 63.4331 -18.3794 26.7784 -19.1353 63.4331 -19.1353 -20.9872 GPRESSAVG: 48710000 37.8346 -16.645 62.4028 -18.9897 26.5632 -19.1792 62.6542 -19.5378 -21.2312 TIMING: 48710000 CPU: 97165, 0.00986004/step Wall: 97165, 0.00986004/step, 3.53318 hours remaining, 3952.265625 MB of memory 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 1926.2553 10265.1610 6865.3960 97.1658 -81249.7469 571.1280 0.0000 0.0000 24387.5929 -37137.0478 309.9207 -61524.6408 -36955.2723 310.5166 -130.5903 -93.2501 350246.9607 14.4137 14.3888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48710000 WRITING VELOCITIES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48710500 355.542 -416.547 58.0156 -416.547 27.6257 -46.4394 58.0156 -46.4394 -10.28 GPRESSURE: 48710500 349.763 -338.5 44.5909 -462.182 51.295 -50.4429 23.0064 25.6887 -7.14011 PRESSAVG: 48710500 -58.4023 15.7078 50.5249 15.7078 5.2678 20.2998 50.5249 20.2998 20.0614 GPRESSAVG: 48710500 -58.4165 15.7427 50.6689 16.8242 6.06392 19.7066 50.3922 22.2113 16.9394 TIMING: 48710500 CPU: 97169.9, 0.00985532/step Wall: 97169.9, 0.00985532/step, 3.53012 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48710500 1872.2265 10442.6330 6872.9404 97.8103 -81223.1307 489.2474 0.0000 0.0000 24347.7914 -37100.4815 309.4149 -61448.2730 -36916.8903 310.2965 124.2960 131.3059 350438.8631 -11.0244 -11.8044 PRESSURE: 48711000 283.308 -124.451 201.669 -124.451 497.066 255.279 201.669 255.279 200.079 GPRESSURE: 48711000 339.426 -47.3643 191.564 -246.661 390.709 95.0395 143.404 32.556 322.365 PRESSAVG: 48711000 -24.3385 -12.1863 31.4314 -12.1863 48.7252 41.5924 31.4314 41.5924 34.7784 GPRESSAVG: 48711000 -24.0442 -12.1985 32.0091 -11.0785 47.1994 40.4973 30.5666 41.1657 34.3647 TIMING: 48711000 CPU: 97174.8, 0.00974473/step Wall: 97174.8, 0.00974473/step, 3.48916 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48711000 1870.6165 10361.6454 6833.0512 92.6780 -81304.8840 553.6999 0.0000 0.0000 24460.1913 -37133.0017 310.8433 -61593.1929 -36955.7417 309.9822 326.8179 350.8336 348961.6683 19.7217 19.1733 LDB: ============= START OF LOAD BALANCING ============== 97179.9 LDB: ============== END OF LOAD BALANCING =============== 97179.9 LDB: =============== DONE WITH MIGRATION ================ 97179.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97180.3 LDB: Largest compute 100 load 0.044593 is 13.5% of average load 0.331501 LDB: Average compute 0.012499 is 3.8% of average load 0.331501 LDB: TIME 97180.3 LOAD: AVG 0.331501 MAX 0.35514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97180.3 LOAD: AVG 0.331501 MAX 0.35514 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97180.3 LOAD: AVG 0.331501 MAX 0.350928 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97180.3 LDB: =============== DONE WITH MIGRATION ================ 97180.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48711500 526.771 85.0359 136.393 85.0359 -228.729 23.8182 136.393 23.8182 273.847 GPRESSURE: 48711500 659.887 34.8196 -70.6607 99.5447 -284.785 35.9651 139.194 86.9705 239.917 PRESSAVG: 48711500 -7.37285 23.9415 53.1161 23.9415 73.6072 44.8879 53.1161 44.8879 -11.0589 GPRESSAVG: 48711500 -5.37295 25.373 52.8008 23.6684 73.022 44.5524 54.6598 44.9108 -10.5478 TIMING: 48711500 CPU: 97179.7, 0.00976613/step Wall: 97179.7, 0.00976613/step, 3.49546 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48711500 1924.5629 10399.9884 6893.8546 92.5139 -81695.7284 822.3631 0.0000 0.0000 24402.8481 -37159.5972 310.1146 -61562.4453 -36984.3235 310.9903 190.6294 205.0062 348920.9454 18.3918 19.0337 PRESSURE: 48712000 -806.149 -75.273 -22.2552 -75.273 52.5949 -44.0749 -22.2552 -44.0749 126.116 GPRESSURE: 48712000 -617.226 -28.2823 -40.6009 -210.595 104.974 5.35961 95.8448 -108.198 -4.37043 PRESSAVG: 48712000 -59.9852 18.2472 38.7785 18.2472 13.1979 22.1252 38.7785 22.1252 2.36354 GPRESSAVG: 48712000 -58.9651 17.6171 36.9415 18.8299 13.2291 21.6529 39.9082 23.0723 1.70485 TIMING: 48712000 CPU: 97184.5, 0.0097177/step Wall: 97184.5, 0.0097177/step, 3.47678 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48712000 1919.4657 10498.5573 6813.5878 91.4488 -81691.7499 708.1680 0.0000 0.0000 24317.1964 -37343.3260 309.0261 -61660.5223 -37169.2842 309.7115 -209.1460 -172.2075 350100.3068 -14.8079 -14.6771 PRESSURE: 48712500 167.797 568.543 -168.71 568.543 -515.39 -62.9651 -168.71 -62.9651 231.642 GPRESSURE: 48712500 328.889 517.508 -235.719 548.778 -511.357 -76.3362 -234.991 -86.5391 118.51 PRESSAVG: 48712500 -12.2576 42.2351 -33.2945 42.2351 10.2415 -10.6753 -33.2945 -10.6753 7.51413 GPRESSAVG: 48712500 -11.3489 41.7015 -33.4039 43.5685 11.1044 -10.501 -32.2474 -12.2256 7.86945 TIMING: 48712500 CPU: 97189.4, 0.00976974/step Wall: 97189.4, 0.00976974/step, 3.49404 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48712500 1873.6900 10371.1826 6902.3990 100.6869 -81718.5137 722.2456 0.0000 0.0000 24285.0624 -37463.2473 308.6177 -61748.3097 -37280.5458 308.6286 -38.6505 -21.3196 348186.4307 1.8327 2.5417 LDB: ============= START OF LOAD BALANCING ============== 97195.5 LDB: ============== END OF LOAD BALANCING =============== 97195.5 LDB: =============== DONE WITH MIGRATION ================ 97195.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97195.9 LDB: Largest compute 107 load 0.047460 is 14.4% of average load 0.330575 LDB: Average compute 0.012450 is 3.8% of average load 0.330575 LDB: TIME 97195.9 LOAD: AVG 0.330575 MAX 0.356247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97195.9 LOAD: AVG 0.330575 MAX 0.356247 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97195.9 LOAD: AVG 0.330575 MAX 0.350155 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97195.9 LDB: =============== DONE WITH MIGRATION ================ 97195.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48713000 47.3272 272.048 -188.448 272.048 -636.559 159.88 -188.448 159.88 -118.358 GPRESSURE: 48713000 63.2512 244.556 -122.29 275.656 -554.345 242.041 -132.813 153.383 -152.292 PRESSAVG: 48713000 29.4209 36.8813 -5.60066 36.8813 -41.1495 -31.1855 -5.60066 -31.1855 -22.9225 GPRESSAVG: 48713000 28.4624 37.6306 -4.37816 36.5819 -42.0277 -30.6456 -6.17809 -32.7024 -21.7475 TIMING: 48713000 CPU: 97194.3, 0.00978049/step Wall: 97194.3, 0.00978049/step, 3.49652 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48713000 1929.1498 10348.9405 6857.8724 100.8648 -81522.9855 676.2159 0.0000 0.0000 24299.7583 -37310.1839 308.8045 -61609.9422 -37128.6317 308.8711 -235.8633 -214.4620 351451.5806 -11.5504 -11.7709 PRESSURE: 48713500 -272.267 132.526 -150.528 132.526 11.8646 -236.241 -150.528 -236.241 374.397 GPRESSURE: 48713500 -312.999 131.439 -193.011 108.417 49.2607 -280.002 -89.4731 21.5111 343.072 PRESSAVG: 48713500 66.0036 50.1026 26.2532 50.1026 -79.0296 44.5742 26.2532 44.5742 -2.39705 GPRESSAVG: 48713500 65.3971 49.6603 25.0609 51.5321 -77.3194 44.6945 27.3801 44.3477 -2.26374 TIMING: 48713500 CPU: 97199.1, 0.00969435/step Wall: 97199.1, 0.00969435/step, 3.46438 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48713500 1907.1532 10393.8531 6895.7546 91.0825 -81324.4990 518.3547 0.0000 0.0000 24344.5065 -37173.7945 309.3732 -61518.3010 -36999.7333 308.7531 37.9980 26.4444 349246.0763 -5.1410 -4.7287 PRESSURE: 48714000 -288.823 261.996 117.458 261.996 -237.977 53.3963 117.458 53.3963 -185.229 GPRESSURE: 48714000 -339.786 164.972 45.4042 226.616 -265.933 -48.0496 59.2258 141.194 -122.468 PRESSAVG: 48714000 8.58329 8.57912 19.2056 8.57912 41.4761 -7.18111 19.2056 -7.18111 -3.57657 GPRESSAVG: 48714000 9.22589 7.3703 18.1537 8.99535 39.9327 -7.08468 17.8935 -7.95154 -3.98918 TIMING: 48714000 CPU: 97204, 0.00975098/step Wall: 97204, 0.00975098/step, 3.48327 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48714000 1866.5865 10520.7390 6894.0277 96.3102 -81489.7725 726.6405 0.0000 0.0000 24251.7016 -37133.7669 308.1938 -61385.4686 -36954.9445 309.7215 -237.3430 -242.7291 351380.0168 15.4943 15.0565 PRESSURE: 48714500 -170.903 -193.273 -80.7377 -193.273 530.786 161.554 -80.7377 161.554 292.416 GPRESSURE: 48714500 -74.225 -110.388 -70.3348 -172.617 573.073 96.6123 -202.897 69.0737 266.422 PRESSAVG: 48714500 -3.74119 -5.55447 -55.7111 -5.55447 32.7061 9.49892 -55.7111 9.49892 11.0566 GPRESSAVG: 48714500 -4.01017 -3.72491 -54.431 -5.3581 32.4818 8.24227 -55.3035 8.51873 9.32396 TIMING: 48714500 CPU: 97208.8, 0.00962644/step Wall: 97208.8, 0.00962644/step, 3.43744 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48714500 1930.3212 10469.7125 6888.4954 95.9767 -81680.2038 792.8264 0.0000 0.0000 24501.7098 -37001.1618 311.3709 -61502.8716 -36828.9890 310.5507 217.4331 255.0898 349377.4956 13.3405 12.5985 LDB: ============= START OF LOAD BALANCING ============== 97211 LDB: ============== END OF LOAD BALANCING =============== 97211 LDB: =============== DONE WITH MIGRATION ================ 97211 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97211.4 LDB: Largest compute 107 load 0.045533 is 13.8% of average load 0.329985 LDB: Average compute 0.012451 is 3.8% of average load 0.329985 LDB: TIME 97211.4 LOAD: AVG 0.329985 MAX 0.356271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97211.4 LOAD: AVG 0.329985 MAX 0.356271 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97211.4 LOAD: AVG 0.329985 MAX 0.349602 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97211.4 LDB: =============== DONE WITH MIGRATION ================ 97211.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48715000 WRITING COORDINATES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48715000 10.2276 -111.602 -151.037 -111.602 -396.792 -264.628 -151.037 -264.628 -648.681 GPRESSURE: 48715000 -0.798624 -119.713 -147.444 -64.5305 -457.07 -253.897 -308.246 59.9457 -521.733 PRESSAVG: 48715000 -16.6072 -28.9676 -7.92869 -28.9676 -37.2443 -21.4068 -7.92869 -21.4068 15.3418 GPRESSAVG: 48715000 -16.5669 -29.794 -7.40765 -28.5034 -36.9955 -21.7831 -10.8428 -20.402 15.6008 TIMING: 48715000 CPU: 97213.7, 0.00973705/step Wall: 97213.7, 0.00973705/step, 3.47559 hours remaining, 3952.265625 MB of memory 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 1927.0439 10584.1251 6920.6936 79.1492 -81194.0192 553.7048 0.0000 0.0000 24417.7562 -36711.5463 310.3040 -61129.3025 -36543.0436 310.1925 -345.0819 -326.5339 351093.1750 -12.8365 -12.6538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48715000 PRESSURE: 48715500 363.212 59.2135 492.36 59.2135 521.278 -232.173 492.36 -232.173 242.808 GPRESSURE: 48715500 425.284 9.78921 418.827 34.0729 604.347 -252.881 506.869 -62.5517 155.934 PRESSAVG: 48715500 77.0785 20.0908 53.7892 20.0908 -103.55 31.8004 53.7892 31.8004 7.98324 GPRESSAVG: 48715500 75.8837 22.4528 53.8635 18.2966 -104.697 32.698 54.6175 30.8334 8.6642 TIMING: 48715500 CPU: 97218.6, 0.00976684/step Wall: 97218.6, 0.00976684/step, 3.48486 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48715500 1901.3167 10604.2122 6909.1846 84.0443 -81523.2277 754.6538 0.0000 0.0000 24386.4047 -36883.4115 309.9056 -61269.8161 -36717.4795 311.3867 375.7661 395.1881 348318.6054 -6.1628 -6.7164 PRESSURE: 48716000 -223.352 -75.3821 204.959 -75.3821 -82.5457 -155.581 204.959 -155.581 228.267 GPRESSURE: 48716000 -261.532 -170.053 -78.1833 -49.5152 -70.0759 -301.39 139.706 -87.6257 316.243 PRESSAVG: 48716000 17.1643 5.47928 71.7841 5.47928 46.3312 -19.4958 71.7841 -19.4958 -7.69943 GPRESSAVG: 48716000 16.9526 3.81434 70.1862 4.52516 46.4847 -21.3939 74.0444 -18.8375 -7.69432 TIMING: 48716000 CPU: 97223.5, 0.00977103/step Wall: 97223.5, 0.00977104/step, 3.485 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48716000 1945.1871 10463.5463 6823.6519 99.5891 -81780.8137 732.9265 0.0000 0.0000 24407.3657 -37308.5470 310.1720 -61715.9128 -37134.8506 310.1646 -25.8768 -5.1216 349146.9978 18.5987 18.5810 LDB: ============= START OF LOAD BALANCING ============== 97226.6 LDB: ============== END OF LOAD BALANCING =============== 97226.6 LDB: =============== DONE WITH MIGRATION ================ 97226.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97227 LDB: Largest compute 107 load 0.047534 is 14.4% of average load 0.329615 LDB: Average compute 0.012444 is 3.8% of average load 0.329615 LDB: TIME 97227 LOAD: AVG 0.329615 MAX 0.363029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97227 LOAD: AVG 0.329615 MAX 0.363029 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97227 LOAD: AVG 0.329615 MAX 0.349014 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97227 LDB: =============== DONE WITH MIGRATION ================ 97227 Info: useSync: 1 useProxySync: 0 PRESSURE: 48716500 60.384 128.636 -141.236 128.636 -209.365 263.84 -141.236 263.84 -183.282 GPRESSURE: 48716500 4.73634 54.5635 -382.699 20.5475 -131.96 217.42 -68.0647 119.182 -153.492 PRESSAVG: 48716500 -20.683 6.28222 40.5186 6.28222 -16.3552 -27.3601 40.5186 -27.3601 -1.90869 GPRESSAVG: 48716500 -20.6833 5.4802 40.2046 7.9012 -17.1878 -27.683 42.637 -27.6687 -2.25898 TIMING: 48716500 CPU: 97228.3, 0.00972599/step Wall: 97228.3, 0.00972599/step, 3.46758 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48716500 1902.2581 10470.5052 6829.4831 92.5778 -81336.7754 905.8088 0.0000 0.0000 24300.5151 -36835.6273 308.8141 -61136.1424 -36660.4507 310.5607 -110.7543 -93.5720 352405.7119 -12.9823 -13.3767 PRESSURE: 48717000 -78.7607 -22.4404 40.3432 -22.4404 -32.4892 73.5435 40.3432 73.5435 331.193 GPRESSURE: 48717000 47.0909 201.706 115.93 76.8707 17.0757 37.0009 7.67802 283.367 184.362 PRESSAVG: 48717000 58.0095 -30.8024 38.6059 -30.8024 -64.2927 -11.6209 38.6059 -11.6209 10.7791 GPRESSAVG: 48717000 56.5402 -30.6597 38.5168 -30.41 -63.3449 -13.1581 38.9341 -10.8027 10.8133 TIMING: 48717000 CPU: 97233.2, 0.00969178/step Wall: 97233.2, 0.00969178/step, 3.45404 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48717000 1858.3625 10455.9052 6872.6119 84.8491 -81355.1105 675.3938 0.0000 0.0000 24385.8758 -37022.1122 309.8989 -61407.9880 -36850.0862 310.9250 73.3142 82.8428 350206.1567 1.4986 1.3362 PRESSURE: 48717500 42.9957 -214.815 -11.973 -214.815 306.134 -362.45 -11.973 -362.45 -38.4711 GPRESSURE: 48717500 183.308 -182.976 -37.1552 -160.597 173.785 -195.016 -10.6501 -538.641 7.70553 PRESSAVG: 48717500 54.4378 32.3379 -5.39324 32.3379 -6.83883 23.6327 -5.39324 23.6327 -2.92656 GPRESSAVG: 48717500 53.6307 31.8522 -5.73137 32.0664 -7.97381 23.2077 -3.71849 22.9193 -3.51776 TIMING: 48717500 CPU: 97238.1, 0.00975761/step Wall: 97238.1, 0.00975761/step, 3.47615 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48717500 1932.8986 10413.1465 6799.8859 93.5980 -81283.2635 680.3426 0.0000 0.0000 24574.9941 -36788.3977 312.3022 -61363.3918 -36604.0383 310.5792 103.5530 121.5995 349862.3261 14.8908 14.0464 LDB: ============= START OF LOAD BALANCING ============== 97242.2 LDB: ============== END OF LOAD BALANCING =============== 97242.2 LDB: =============== DONE WITH MIGRATION ================ 97242.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97242.6 LDB: Largest compute 107 load 0.046767 is 14.2% of average load 0.330456 LDB: Average compute 0.012465 is 3.8% of average load 0.330456 LDB: TIME 97242.6 LOAD: AVG 0.330456 MAX 0.368378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97242.6 LOAD: AVG 0.330456 MAX 0.368378 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97242.6 LOAD: AVG 0.330456 MAX 0.348972 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97242.6 LDB: =============== DONE WITH MIGRATION ================ 97242.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48718000 -308.055 16.3542 -67.0076 16.3542 19.0907 -11.8491 -67.0076 -11.8491 -497.167 GPRESSURE: 48718000 -345.097 -54.6234 -40.6494 142.285 -10.9752 86.1429 86.0896 -215.946 -376.124 PRESSAVG: 48718000 45.3046 68.0587 76.7413 68.0587 -89.2614 -16.4792 76.7413 -16.4792 -13.5001 GPRESSAVG: 48718000 46.2376 68.9745 78.9654 67.1759 -89.938 -16.5542 77.8704 -15.1948 -12.7791 TIMING: 48718000 CPU: 97242.9, 0.00962106/step Wall: 97242.9, 0.00962106/step, 3.42617 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48718000 1903.2797 10479.8489 6845.7574 96.2353 -81336.1062 594.8411 0.0000 0.0000 24280.8385 -37135.3054 308.5641 -61416.1439 -36962.4149 310.8789 -262.0437 -244.0654 352490.5019 -19.1523 -18.8265 PRESSURE: 48718500 -625.094 446.466 40.0422 446.466 55.377 -90.123 40.0422 -90.123 549.885 GPRESSURE: 48718500 -553.338 423.656 59.9501 420.27 8.79232 -244.845 -241.329 -278.339 629.452 PRESSAVG: 48718500 6.21504 51.8648 70.0512 51.8648 30.805 -57.5887 70.0512 -57.5887 -6.44564 GPRESSAVG: 48718500 4.64113 50.8702 70.947 51.6489 31.6916 -55.5086 68.8818 -57.7889 -4.53028 TIMING: 48718500 CPU: 97247.7, 0.00960701/step Wall: 97247.7, 0.00960701/step, 3.41983 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48718500 1862.3001 10519.1102 6818.5171 90.4947 -81397.1893 564.6960 0.0000 0.0000 24419.7951 -37122.2761 310.3299 -61542.0712 -36954.8013 310.5142 -6.6108 28.3023 351238.6814 10.1915 10.6008 PRESSURE: 48719000 -249.271 297.349 315.402 297.349 -351.444 -87.7644 315.402 -87.7644 250.203 GPRESSURE: 48719000 -208.231 257.028 317.771 227.776 -226.611 -117.411 268.8 -135.935 177.207 PRESSAVG: 48719000 3.22317 -6.63373 -9.51113 -6.63373 61.3996 -31.2447 -9.51113 -31.2447 -14.2276 GPRESSAVG: 48719000 2.33405 -5.29294 -10.0687 -5.81588 62.9034 -29.3128 -8.36002 -32.6642 -13.4776 TIMING: 48719000 CPU: 97252.5, 0.00965222/step Wall: 97252.5, 0.00965223/step, 3.43458 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48719000 1862.7309 10363.3543 6825.3911 106.5521 -81116.3024 527.0798 0.0000 0.0000 24521.1441 -36910.0501 311.6179 -61431.1942 -36735.3387 310.1408 -116.8373 -85.8783 351428.5498 16.7984 17.2533 LDB: ============= START OF LOAD BALANCING ============== 97257.6 LDB: ============== END OF LOAD BALANCING =============== 97257.6 LDB: =============== DONE WITH MIGRATION ================ 97257.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97258 LDB: Largest compute 107 load 0.046861 is 14.2% of average load 0.329974 LDB: Average compute 0.012481 is 3.8% of average load 0.329974 LDB: TIME 97258 LOAD: AVG 0.329974 MAX 0.358252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97258 LOAD: AVG 0.329974 MAX 0.358252 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97258 LOAD: AVG 0.329974 MAX 0.349303 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97258 LDB: =============== DONE WITH MIGRATION ================ 97258 Info: useSync: 1 useProxySync: 0 PRESSURE: 48719500 736.915 160.24 -191.437 160.24 373.323 -32.9384 -191.437 -32.9384 -366.993 GPRESSURE: 48719500 661.461 214.21 -211.457 95.4911 358.923 -167.205 -320.099 63.3813 -244.636 PRESSAVG: 48719500 36.7102 3.03352 -44.6379 3.03352 -14.913 -57.6231 -44.6379 -57.6231 8.90555 GPRESSAVG: 48719500 37.5135 3.08236 -44.541 3.60699 -16.1077 -56.7818 -46.7534 -57.014 8.43164 TIMING: 48719500 CPU: 97257.3, 0.00964854/step Wall: 97257.3, 0.00964853/step, 3.43193 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48719500 1899.9173 10457.2450 6858.2141 98.6681 -81335.1758 688.2868 0.0000 0.0000 24482.4593 -36850.3852 311.1263 -61332.8445 -36686.1487 311.2626 247.7484 258.5826 350226.0753 10.2343 9.9458 PRESSURE: 48720000 353.646 470.297 -99.9418 470.297 125.344 -37.9457 -99.9418 -37.9457 -274.589 GPRESSURE: 48720000 262.852 484.702 -101.538 464.33 95.8262 -21.5854 -122.228 6.18924 -39.4634 PRESSAVG: 48720000 36.5809 57.8722 11.1084 57.8722 -7.47812 -50.3003 11.1084 -50.3003 11.1026 GPRESSAVG: 48720000 35.6081 56.4229 9.8772 58.7046 -9.1544 -50.3895 11.6745 -50.7505 12.4972 TIMING: 48720000 CPU: 97262.1, 0.00963338/step Wall: 97262.1, 0.00963338/step, 3.4252 hours remaining, 3952.265625 MB of memory 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 1850.8634 10399.6690 6783.5500 93.8862 -81249.7889 701.5030 0.0000 0.0000 24664.5031 -36755.8143 313.4397 -61420.3174 -36577.1640 311.6787 68.1336 106.4050 351453.8334 13.4018 12.9836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48720000 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: 48720500 167.42 -277.68 -304.552 -277.68 -138.496 -57.4216 -304.552 -57.4216 -390.941 GPRESSURE: 48720500 199.984 -375.133 -259.173 -144.336 -77.5943 17.2436 -209.739 193.017 -482.613 PRESSAVG: 48720500 0.127062 27.0041 -1.43589 27.0041 -11.23 -12.0649 -1.43589 -12.0649 -14.3239 GPRESSAVG: 48720500 0.293653 28.5677 -0.438601 26.3346 -11.1505 -12.6319 -0.469506 -10.1145 -16.4938 TIMING: 48720500 CPU: 97267.1, 0.00987861/step Wall: 97267.1, 0.00987861/step, 3.51102 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48720500 1953.9721 10384.1191 6891.7443 84.0499 -81476.6916 631.1743 0.0000 0.0000 24491.3659 -37040.2659 311.2395 -61531.6319 -36855.7852 311.0835 -120.6725 -120.0742 350930.5030 -8.4756 -9.1169 LDB: ============= START OF LOAD BALANCING ============== 97273.2 LDB: ============== END OF LOAD BALANCING =============== 97273.2 LDB: =============== DONE WITH MIGRATION ================ 97273.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97273.5 LDB: Largest compute 107 load 0.046382 is 14.1% of average load 0.330070 LDB: Average compute 0.012455 is 3.8% of average load 0.330070 LDB: TIME 97273.5 LOAD: AVG 0.33007 MAX 0.352243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97273.5 LOAD: AVG 0.33007 MAX 0.352243 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97273.6 LOAD: AVG 0.33007 MAX 0.349521 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97273.6 LDB: =============== DONE WITH MIGRATION ================ 97273.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48721000 330.723 -141.987 39.6979 -141.987 0.702564 -275.53 39.6979 -275.53 16.8228 GPRESSURE: 48721000 255.668 -207.459 -35.4499 -249.214 104.777 -87.3342 4.54617 -274.236 -6.50727 PRESSAVG: 48721000 -13.3788 -23.5902 -47.6014 -23.5902 10.0762 -35.2994 -47.6014 -35.2994 32.3805 GPRESSAVG: 48721000 -13.1562 -23.8681 -46.5323 -22.7791 10.6091 -35.1606 -49.9491 -34.5694 32.0305 TIMING: 48721000 CPU: 97271.9, 0.00973267/step Wall: 97271.9, 0.00973268/step, 3.4578 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48721000 1925.3444 10439.1676 6890.8301 80.2045 -81592.0616 746.9971 0.0000 0.0000 24677.1724 -36832.3455 313.6007 -61509.5179 -36646.4412 311.2400 116.0828 117.9795 350144.0127 9.6926 9.8278 PRESSURE: 48721500 123.215 57.3653 -104.704 57.3653 -40.4642 -86.5228 -104.704 -86.5228 -103.595 GPRESSURE: 48721500 180.016 116.247 -78.0878 44.0863 -50.7753 -35.4675 116.856 17.1857 -79.5618 PRESSAVG: 48721500 16.7752 25.6295 -10.6586 25.6295 -0.288073 7.78674 -10.6586 7.78674 -14.0391 GPRESSAVG: 48721500 18.9036 25.736 -11.3965 23.209 -1.79802 8.16487 -9.1077 8.13031 -14.5478 TIMING: 48721500 CPU: 97276.8, 0.00975924/step Wall: 97276.8, 0.00975924/step, 3.46589 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48721500 1909.4816 10378.4187 6867.0404 86.4243 -81227.9695 584.3007 0.0000 0.0000 24480.3554 -36921.9483 311.0995 -61402.3037 -36740.5473 310.5914 -6.9480 16.5595 349815.5134 0.8160 0.8526 PRESSURE: 48722000 486.276 51.4755 -146.141 51.4755 -102.33 161.879 -146.141 161.879 98.1432 GPRESSURE: 48722000 461.435 7.77273 -175.165 54.8788 10.0203 204.669 -43.6482 52.5157 79.6101 PRESSAVG: 48722000 30.9212 56.0739 -2.62061 56.0739 -0.932342 -24.7972 -2.62061 -24.7972 -0.439689 GPRESSAVG: 48722000 29.8345 54.7171 -2.2957 53.2772 0.269257 -24.8841 -2.80196 -23.6798 0.191961 TIMING: 48722000 CPU: 97281.7, 0.00973873/step Wall: 97281.7, 0.00973873/step, 3.45725 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48722000 1896.6178 10238.0994 6856.5700 92.8609 -81475.8341 776.4098 0.0000 0.0000 24292.7164 -37322.5598 308.7150 -61615.2762 -37142.6413 309.3559 160.6962 183.6885 350801.4464 9.8497 10.0986 PRESSURE: 48722500 -526.593 -280.932 288.495 -280.932 -232.974 201.408 288.495 201.408 -681.639 GPRESSURE: 48722500 -386.945 -287.029 333.737 -265.067 -124.829 244.541 238.414 214.159 -777.422 PRESSAVG: 48722500 37.9758 48.0282 32.8592 48.0282 0.244482 -0.644584 32.8592 -0.644584 12.8201 GPRESSAVG: 48722500 37.5697 49.6138 33.535 49.174 -1.55544 -1.41128 32.5388 -1.80967 13.2257 TIMING: 48722500 CPU: 97286.6, 0.0097184/step Wall: 97286.6, 0.0097184/step, 3.44868 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48722500 1919.6387 10428.7606 6906.2610 88.9909 -81359.2684 577.5241 0.0000 0.0000 24363.8394 -37074.2537 309.6188 -61438.0931 -36898.9024 308.7634 -480.4019 -429.7319 351252.2150 17.0135 16.4133 LDB: ============= START OF LOAD BALANCING ============== 97288.7 LDB: ============== END OF LOAD BALANCING =============== 97288.7 LDB: =============== DONE WITH MIGRATION ================ 97288.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97289.1 LDB: Largest compute 107 load 0.044364 is 13.4% of average load 0.331177 LDB: Average compute 0.012434 is 3.8% of average load 0.331177 LDB: TIME 97289.1 LOAD: AVG 0.331177 MAX 0.358677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97289.1 LOAD: AVG 0.331177 MAX 0.358677 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97289.2 LOAD: AVG 0.331177 MAX 0.350877 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97289.2 LDB: =============== DONE WITH MIGRATION ================ 97289.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48723000 292.414 77.0789 -278.169 77.0789 94.198 232.793 -278.169 232.793 183.683 GPRESSURE: 48723000 239.331 -157.471 -294.703 62.8603 64.8764 270.728 -177.606 164.469 352.985 PRESSAVG: 48723000 -44.3318 -2.71768 33.8859 -2.71768 33.5957 -0.13463 33.8859 -0.13463 7.90193 GPRESSAVG: 48723000 -44.8291 -1.9679 34.8924 -3.21245 33.5587 0.130756 35.322 -1.78342 8.55512 TIMING: 48723000 CPU: 97291.4, 0.0097575/step Wall: 97291.4, 0.0097575/step, 3.4612 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48723000 1827.2364 10394.7217 6903.3995 81.3312 -81351.5857 659.6357 0.0000 0.0000 24332.9137 -37152.3475 309.2258 -61485.2612 -36971.2249 309.6786 190.0984 219.0641 350699.2237 -0.9447 -0.9051 PRESSURE: 48723500 347.872 -324.499 59.389 -324.499 155.987 23.1429 59.389 23.1429 -225.584 GPRESSURE: 48723500 284.717 -271.205 -175.235 -284.232 289.893 -114.215 -81.6678 -32.7694 -295.096 PRESSAVG: 48723500 7.01052 44.8971 -44.7613 44.8971 38.2777 -27.1241 -44.7613 -27.1241 19.9127 GPRESSAVG: 48723500 8.29515 47.7706 -45.6386 45.3987 37.3587 -26.9647 -45.6654 -27.9028 19.6686 TIMING: 48723500 CPU: 97296.3, 0.00969921/step Wall: 97296.3, 0.00969921/step, 3.43918 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48723500 1874.9060 10322.6646 6802.2759 87.9686 -81292.7715 600.6750 0.0000 0.0000 24293.3393 -37310.9420 308.7229 -61604.2813 -37134.2603 308.5141 92.7583 93.1710 350853.2516 21.7336 21.7741 PRESSURE: 48724000 264.587 19.2688 43.3888 19.2688 -125.074 142.742 43.3888 142.742 387.969 GPRESSURE: 48724000 233.767 104.259 59.1181 -125.209 -79.7941 123.193 195.46 13.5279 402.84 PRESSAVG: 48724000 -91.7505 3.88508 -18.2734 3.88508 47.4418 27.8779 -18.2734 27.8779 -13.9068 GPRESSAVG: 48724000 -92.7313 3.11709 -17.8389 6.91757 46.3855 28.636 -18.9511 29.1216 -13.5972 TIMING: 48724000 CPU: 97301.1, 0.00966519/step Wall: 97301.1, 0.00966519/step, 3.42577 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48724000 1866.9278 10533.9011 6847.4506 83.3310 -81527.2383 672.1577 0.0000 0.0000 24394.2803 -37129.1899 310.0057 -61523.4702 -36952.0881 308.8338 175.8276 185.6042 349721.4067 -19.4052 -19.9810 LDB: ============= START OF LOAD BALANCING ============== 97304.3 LDB: ============== END OF LOAD BALANCING =============== 97304.3 LDB: =============== DONE WITH MIGRATION ================ 97304.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97304.7 LDB: Largest compute 107 load 0.043158 is 13.1% of average load 0.330261 LDB: Average compute 0.012464 is 3.8% of average load 0.330261 LDB: TIME 97304.7 LOAD: AVG 0.330261 MAX 0.353951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97304.7 LOAD: AVG 0.330261 MAX 0.353951 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97304.7 LOAD: AVG 0.330261 MAX 0.348263 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97304.7 LDB: =============== DONE WITH MIGRATION ================ 97304.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48724500 572.634 -128.389 13.4375 -128.389 -293.697 -225.771 13.4375 -225.771 -202.575 GPRESSURE: 48724500 479.41 -81.7083 5.07041 -37.5848 -403.628 -175.88 24.1729 -285.666 -57.7465 PRESSAVG: 48724500 -39.7204 35.1572 35.5725 35.1572 9.22785 1.04896 35.5725 1.04896 -10.4679 GPRESSAVG: 48724500 -39.3319 34.797 34.4801 35.1683 7.67345 1.00345 34.862 0.173283 -11.5425 TIMING: 48724500 CPU: 97305.9, 0.00964732/step Wall: 97305.9, 0.00964732/step, 3.4181 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48724500 1923.5269 10484.1825 6891.5321 80.8971 -81479.3063 508.9789 0.0000 0.0000 24637.3395 -36952.8493 313.0945 -61590.1888 -36762.2806 310.2594 25.4540 6.0116 350974.8515 -13.6535 -14.4003 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 -123.414 318.427 59.6703 318.427 680.878 67.6415 59.6703 67.6415 354.007 GPRESSURE: 48725000 -63.1103 301.436 -48.0695 193.505 834.581 293.069 206.989 64.0408 247.266 PRESSAVG: 48725000 -2.32041 -15.0281 35.161 -15.0281 31.3012 -8.0673 35.161 -8.0673 4.64208 GPRESSAVG: 48725000 -2.95859 -17.3601 35.4507 -13.6047 30.5206 -7.33329 37.1194 -7.76972 5.87629 TIMING: 48725000 CPU: 97310.8, 0.00972238/step Wall: 97310.8, 0.00972238/step, 3.44334 hours remaining, 3952.265625 MB of memory 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 1860.7862 10472.6962 6921.6733 80.2395 -81420.6603 755.3096 0.0000 0.0000 24346.8059 -36983.1496 309.4024 -61329.9554 -36807.0762 310.7141 303.8237 339.5789 350410.8891 11.2076 11.1461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48725000 PRESSURE: 48725500 437.844 582.066 40.0444 582.066 594.678 107.993 40.0444 107.993 -179.757 GPRESSURE: 48725500 425.146 390.245 -146.843 477.884 576.312 117.494 224.05 14.7079 -139.779 PRESSAVG: 48725500 -17.5211 12.4888 -7.23168 12.4888 2.85876 7.0191 -7.23168 7.0191 7.01425 GPRESSAVG: 48725500 -17.4216 12.6019 -9.64178 10.6451 3.77532 6.13904 -7.16388 5.79869 5.69438 TIMING: 48725500 CPU: 97315.6, 0.00961978/step Wall: 97315.6, 0.00961978/step, 3.40567 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48725500 1908.5063 10498.3021 6907.6255 102.0620 -81348.0801 717.6510 0.0000 0.0000 24438.4179 -36775.5152 310.5666 -61213.9331 -36598.4105 310.7896 284.2549 287.2264 351092.3799 -2.5494 -2.6506 LDB: ============= START OF LOAD BALANCING ============== 97319.7 LDB: ============== END OF LOAD BALANCING =============== 97319.7 LDB: =============== DONE WITH MIGRATION ================ 97319.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97320.1 LDB: Largest compute 107 load 0.047144 is 14.3% of average load 0.329636 LDB: Average compute 0.012418 is 3.8% of average load 0.329636 LDB: TIME 97320.1 LOAD: AVG 0.329636 MAX 0.359267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97320.1 LOAD: AVG 0.329636 MAX 0.359267 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97320.1 LOAD: AVG 0.329636 MAX 0.349238 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97320.1 LDB: =============== DONE WITH MIGRATION ================ 97320.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48726000 218.242 93.5678 -421.47 93.5678 -316.158 117.731 -421.47 117.731 -139.841 GPRESSURE: 48726000 94.6744 83.8998 -443.92 110.693 -159.461 138.113 -306.677 126.531 -158.039 PRESSAVG: 48726000 55.2071 -11.3438 -26.6345 -11.3438 -35.894 -19.6156 -26.6345 -19.6156 -15.9483 GPRESSAVG: 48726000 55.0892 -9.97099 -25.5155 -12.1582 -36.8607 -18.5482 -28.0569 -18.6399 -14.2985 TIMING: 48726000 CPU: 97320.4, 0.00965544/step Wall: 97320.4, 0.00965544/step, 3.41695 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48726000 1886.8445 10414.4109 6881.2649 96.4660 -81218.4097 639.4853 0.0000 0.0000 24314.1565 -36985.7816 308.9875 -61299.9380 -36804.4182 311.2715 -79.2522 -74.2753 352176.8866 1.1216 1.3100 PRESSURE: 48726500 85.4208 396.825 292.843 396.825 260.08 69.0815 292.843 69.0815 450.638 GPRESSURE: 48726500 -39.5561 230.373 275.786 349.366 254.038 37.0103 89.3678 65.6823 529.782 PRESSAVG: 48726500 2.44691 18.1156 -17.469 18.1156 8.2143 -25.6007 -17.469 -25.6007 -52.0889 GPRESSAVG: 48726500 3.17574 19.0213 -19.0499 16.5124 6.81406 -26.8969 -15.3441 -24.761 -52.1285 TIMING: 48726500 CPU: 97325.3, 0.00968958/step Wall: 97325.3, 0.00968958/step, 3.42769 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48726500 1839.8445 10413.2230 6937.1867 78.7006 -81339.0672 700.0658 0.0000 0.0000 24249.1306 -37120.9159 308.1611 -61370.0465 -36952.4988 309.3666 265.3795 248.0882 349473.4716 -13.8092 -14.0462 PRESSURE: 48727000 131.518 70.793 -292.069 70.793 171.988 -247.199 -292.069 -247.199 218.577 GPRESSURE: 48727000 180.904 -163.011 -407.544 30.0951 285.601 -237.405 51.5202 -342.734 170.075 PRESSAVG: 48727000 -21.47 78.4894 -24.7656 78.4894 31.1149 -54.228 -24.7656 -54.228 10.2343 GPRESSAVG: 48727000 -22.8824 79.6874 -22.8228 79.2593 30.9345 -52.5063 -24.9445 -56.1544 11.1295 TIMING: 48727000 CPU: 97330.1, 0.00970362/step Wall: 97330.1, 0.00970362/step, 3.43131 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48727000 1909.5140 10330.7641 6865.3550 91.4751 -81257.2288 560.6019 0.0000 0.0000 24351.6681 -37147.8506 309.4642 -61499.5187 -36964.1667 309.4048 174.0275 212.1934 349068.7997 6.6264 6.3939 LDB: ============= START OF LOAD BALANCING ============== 97335.3 LDB: ============== END OF LOAD BALANCING =============== 97335.3 LDB: =============== DONE WITH MIGRATION ================ 97335.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97335.7 LDB: Largest compute 107 load 0.043850 is 13.3% of average load 0.330675 LDB: Average compute 0.012451 is 3.8% of average load 0.330675 LDB: TIME 97335.7 LOAD: AVG 0.330675 MAX 0.357919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97335.7 LOAD: AVG 0.330675 MAX 0.357919 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97335.7 LOAD: AVG 0.330675 MAX 0.350267 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97335.7 LDB: =============== DONE WITH MIGRATION ================ 97335.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48727500 623.225 -190.334 191.103 -190.334 289.865 -14.206 191.103 -14.206 -57.4951 GPRESSURE: 48727500 620.075 -108.014 108.811 -215.672 242.476 -4.62493 122.494 -3.9188 48.9875 PRESSAVG: 48727500 -39.5801 14.5169 -36.9633 14.5169 22.0682 -6.59592 -36.9633 -6.59592 -26.5802 GPRESSAVG: 48727500 -40.7268 15.7397 -35.1383 13.8054 21.8465 -7.46156 -34.3299 -5.66016 -26.379 TIMING: 48727500 CPU: 97335, 0.0098068/step Wall: 97335, 0.0098068/step, 3.46643 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48727500 1902.1544 10415.2303 6870.4157 83.5377 -81479.0158 711.9075 0.0000 0.0000 24304.7240 -37191.0461 308.8676 -61495.7702 -37015.6675 309.2712 285.1982 303.8462 350573.9195 -14.6974 -15.0864 PRESSURE: 48728000 -74.0634 -167.944 -114.658 -167.944 442.108 -282.507 -114.658 -282.507 82.3811 GPRESSURE: 48728000 48.9055 -5.88615 -84.0624 -185.533 395.905 -268.868 31.0185 -206.392 27.9632 PRESSAVG: 48728000 20.7077 43.0419 0.516841 43.0419 23.9549 -48.5827 0.516841 -48.5827 0.642408 GPRESSAVG: 48728000 19.5119 41.9437 -1.27315 44.1954 21.6376 -46.9221 -0.936328 -47.6374 1.88019 TIMING: 48728000 CPU: 97339.9, 0.00980945/step Wall: 97339.9, 0.00980945/step, 3.46601 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48728000 1871.3773 10346.7484 6860.9617 86.1196 -81307.0507 480.4685 0.0000 0.0000 24464.4144 -37196.9607 310.8970 -61661.3751 -37017.5587 309.9538 150.1418 157.5914 349417.8618 15.1017 14.3432 PRESSURE: 48728500 223.446 357.62 -167.462 357.62 -179.847 -26.5235 -167.462 -26.5235 101.727 GPRESSURE: 48728500 228.92 306.896 -90.8212 468.634 -109.347 -105.476 -27.229 -33.3626 99.5942 PRESSAVG: 48728500 -91.1823 -2.1892 -27.0255 -2.1892 21.7839 -1.14717 -27.0255 -1.14717 21.0566 GPRESSAVG: 48728500 -90.6177 -2.77451 -27.7863 -1.51938 22.4696 -2.32263 -23.6962 -0.773846 19.4766 TIMING: 48728500 CPU: 97344.8, 0.00973504/step Wall: 97344.8, 0.00973504/step, 3.43836 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48728500 1875.4842 10451.6308 6856.9023 94.7203 -81386.7757 658.5285 0.0000 0.0000 24673.3681 -36776.1416 313.5524 -61449.5097 -36598.9882 310.2363 48.4418 73.0555 351204.2823 -16.1139 -16.2238 LDB: ============= START OF LOAD BALANCING ============== 97350.8 LDB: ============== END OF LOAD BALANCING =============== 97350.8 LDB: =============== DONE WITH MIGRATION ================ 97350.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97351.2 LDB: Largest compute 107 load 0.044775 is 13.6% of average load 0.329461 LDB: Average compute 0.012413 is 3.8% of average load 0.329461 LDB: TIME 97351.2 LOAD: AVG 0.329461 MAX 0.355911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97351.2 LOAD: AVG 0.329461 MAX 0.355911 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97351.2 LOAD: AVG 0.329461 MAX 0.348432 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97351.2 LDB: =============== DONE WITH MIGRATION ================ 97351.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48729000 -99.2974 101.218 77.9967 101.218 61.4953 -138.29 77.9967 -138.29 117.419 GPRESSURE: 48729000 -24.8552 2.93324 159.75 183.881 143.883 -142.825 219.414 -231.679 142.992 PRESSAVG: 48729000 -50.6298 -0.715144 44.5068 -0.715144 5.2712 -3.2616 44.5068 -3.2616 11.3842 GPRESSAVG: 48729000 -50.0313 0.510552 43.8795 -1.89191 5.41148 -4.99991 43.371 -0.980624 12.5475 TIMING: 48729000 CPU: 97349.6, 0.00964887/step Wall: 97349.6, 0.00964887/step, 3.40659 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48729000 1914.8809 10448.2589 6888.3258 79.0757 -81382.9980 664.8431 0.0000 0.0000 24591.3893 -36796.2244 312.5106 -61387.6137 -36622.1967 311.4463 26.5389 87.3399 351040.3706 -11.3248 -10.6908 PRESSURE: 48729500 330.397 34.117 -191.946 34.117 -103.72 -93.9656 -191.946 -93.9656 205.22 GPRESSURE: 48729500 378.017 45.9629 -349.771 -55.4008 10.5828 -263.194 -266.577 27.1303 148.717 PRESSAVG: 48729500 -12.1276 -19.2022 -52.467 -19.2022 38.0645 -7.70384 -52.467 -7.70384 -12.3032 GPRESSAVG: 48729500 -10.4876 -18.0572 -52.0988 -20.3742 39.9454 -6.42271 -50.873 -8.90373 -13.0536 TIMING: 48729500 CPU: 97354.5, 0.00967274/step Wall: 97354.5, 0.00967274/step, 3.41367 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48729500 1880.4378 10443.3312 6920.0475 80.9112 -81587.7468 672.0946 0.0000 0.0000 24368.7942 -37222.1302 309.6818 -61590.9244 -37046.0907 310.6648 143.9659 179.1059 351803.9693 4.5446 5.4681 WRITING COORDINATES TO DCD FILE AT STEP 48730000 WRITING COORDINATES TO RESTART FILE AT STEP 48730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48730000 -294.69 -108.59 161.815 -108.59 463.27 -305.105 161.815 -305.105 -249.786 GPRESSURE: 48730000 -164.752 -169.852 385.598 -27.0351 429.86 -94.7943 219.254 -274.757 -234.667 PRESSAVG: 48730000 -10.03 32.2958 21.2963 32.2958 19.4364 -24.3723 21.2963 -24.3723 -26.4211 GPRESSAVG: 48730000 -8.31931 31.8816 21.7847 31.7436 19.4221 -25.6487 20.5143 -25.8221 -24.9922 TIMING: 48730000 CPU: 97359.3, 0.00974842/step Wall: 97359.3, 0.00974842/step, 3.43903 hours remaining, 3952.265625 MB of memory 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 1931.1939 10441.7237 6931.3803 86.4023 -81373.0414 536.9087 0.0000 0.0000 24570.5633 -36874.8691 312.2459 -61445.4325 -36696.2494 310.0681 -27.0687 10.1470 350193.8082 -5.6716 -4.6298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48730000 PRESSURE: 48730500 800.338 -228.122 -269.857 -228.122 511.036 -86.1549 -269.857 -86.1549 383.245 GPRESSURE: 48730500 807.976 -285.429 -273.322 -36.5819 582.001 -132.082 -189.659 -78.4806 411.793 PRESSAVG: 48730500 12.6397 -3.47935 20.2496 -3.47935 3.18578 17.926 20.2496 17.926 -25.6845 GPRESSAVG: 48730500 10.8947 -4.62456 20.2029 -4.74518 5.09687 18.082 18.3841 18.1752 -23.6367 TIMING: 48730500 CPU: 97364.2, 0.00969388/step Wall: 97364.2, 0.00969388/step, 3.41844 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48730500 1939.1329 10448.2827 6953.3936 93.5123 -81731.4174 813.5202 0.0000 0.0000 24504.8622 -36978.7135 311.4110 -61483.5757 -36801.4457 310.6161 564.8729 600.5900 351166.2467 -3.2864 -2.5484 LDB: ============= START OF LOAD BALANCING ============== 97366.4 LDB: ============== END OF LOAD BALANCING =============== 97366.4 LDB: =============== DONE WITH MIGRATION ================ 97366.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97366.8 LDB: Largest compute 107 load 0.042254 is 12.8% of average load 0.329480 LDB: Average compute 0.012434 is 3.8% of average load 0.329480 LDB: TIME 97366.8 LOAD: AVG 0.32948 MAX 0.354789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97366.8 LOAD: AVG 0.32948 MAX 0.354789 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97366.8 LOAD: AVG 0.32948 MAX 0.346748 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97366.8 LDB: =============== DONE WITH MIGRATION ================ 97366.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48731000 636.372 298.113 -212.272 298.113 181.441 -26.6359 -212.272 -26.6359 136.24 GPRESSURE: 48731000 661.817 115.817 -156.627 300.058 184.124 -61.7809 -160.546 -229.109 212.174 PRESSAVG: 48731000 51.743 15.6608 -20.9774 15.6608 -11.0553 34.8093 -20.9774 34.8093 -2.98211 GPRESSAVG: 48731000 50.5787 14.6725 -22.3504 16.7373 -11.2005 35.1733 -22.5453 34.8708 -2.08754 TIMING: 48731000 CPU: 97369, 0.00970316/step Wall: 97369, 0.00970316/step, 3.42036 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48731000 1900.3291 10492.6200 6920.4799 98.7704 -81613.7025 721.4410 0.0000 0.0000 24558.7358 -36921.3263 312.0956 -61480.0621 -36741.0943 310.5559 318.0175 352.7050 350608.6072 12.5685 12.4302 PRESSURE: 48731500 63.5339 54.58 155.249 54.58 5.22461 -38.9748 155.249 -38.9748 -10.5251 GPRESSURE: 48731500 91.1115 37.9098 63.7528 -14.4951 45.0558 -42.7342 123.785 -3.868 5.80162 PRESSAVG: 48731500 -5.6849 20.2705 -26.1531 20.2705 -31.4482 2.02432 -26.1531 2.02432 -21.2127 GPRESSAVG: 48731500 -4.39735 18.1169 -26.0773 21.5451 -32.759 3.57376 -25.0192 1.53616 -21.404 TIMING: 48731500 CPU: 97373.8, 0.00959919/step Wall: 97373.8, 0.00959919/step, 3.38238 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48731500 1892.1517 10513.6463 6938.4405 90.8041 -81608.1333 865.4507 0.0000 0.0000 24314.6137 -36993.0264 308.9933 -61307.6401 -36821.0486 311.8553 19.4111 47.3230 351248.0716 -19.4486 -19.5201 PRESSURE: 48732000 31.1307 -17.5175 -303.669 -17.5175 -244.886 56.9387 -303.669 56.9387 -308.956 GPRESSURE: 48732000 -107.666 142.026 -173.724 78.1817 -29.4686 131.334 -147.735 147.971 -345.153 PRESSAVG: 48732000 41.762 11.4723 39.6097 11.4723 -20.7879 -0.97352 39.6097 -0.97352 0.372833 GPRESSAVG: 48732000 40.1548 12.6946 39.626 12.3064 -21.6796 -1.37009 37.479 -1.11015 -2.27214 TIMING: 48732000 CPU: 97378.7, 0.00962163/step Wall: 97378.7, 0.00962163/step, 3.38895 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48732000 1924.5782 10377.1325 6890.3708 114.6035 -81108.3932 421.1526 0.0000 0.0000 24475.6838 -36904.8718 311.0402 -61380.5556 -36726.4365 311.1083 -174.2372 -160.7625 351857.4894 7.1157 5.4010 LDB: ============= START OF LOAD BALANCING ============== 97381.8 LDB: ============== END OF LOAD BALANCING =============== 97381.8 LDB: =============== DONE WITH MIGRATION ================ 97381.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97382.2 LDB: Largest compute 107 load 0.043781 is 13.2% of average load 0.330788 LDB: Average compute 0.012455 is 3.8% of average load 0.330788 LDB: TIME 97382.2 LOAD: AVG 0.330788 MAX 0.372272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97382.2 LOAD: AVG 0.330788 MAX 0.372272 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97382.2 LOAD: AVG 0.330788 MAX 0.349046 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97382.2 LDB: =============== DONE WITH MIGRATION ================ 97382.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48732500 614.013 -207.988 -25.2923 -207.988 95.5661 18.0826 -25.2923 18.0826 -473.637 GPRESSURE: 48732500 566.941 -130.991 -95.4145 -359.631 71.5854 60.6943 64.6105 -76.201 -416.703 PRESSAVG: 48732500 68.2477 -27.9684 1.50743 -27.9684 -49.3358 4.23239 1.50743 4.23239 -3.47095 GPRESSAVG: 48732500 65.8398 -29.7441 1.02697 -27.3125 -50.4736 4.87204 -0.917626 4.97987 -4.02566 TIMING: 48732500 CPU: 97383.5, 0.00968078/step Wall: 97383.5, 0.00968078/step, 3.40844 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48732500 1934.0594 10448.8837 6877.2497 90.7900 -81515.6942 614.7208 0.0000 0.0000 24661.2493 -36888.7414 313.3984 -61549.9906 -36709.6235 311.4879 78.6474 73.9411 351467.3724 5.1470 3.7802 PRESSURE: 48733000 -18.9084 -211.883 80.7014 -211.883 -213.002 -247.941 80.7014 -247.941 -52.468 GPRESSURE: 48733000 -100.281 -101.38 -100.791 -156.651 -14.7766 -248.485 151.817 -231.841 -106.638 PRESSAVG: 48733000 56.587 46.874 77.2217 46.874 -56.7006 58.0217 77.2217 58.0217 6.9804 GPRESSAVG: 48733000 55.2121 44.0301 79.3622 47.2458 -57.3682 58.1038 77.4925 58.4334 7.82695 TIMING: 48733000 CPU: 97388.3, 0.00961917/step Wall: 97388.3, 0.00961917/step, 3.38541 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48733000 1936.5825 10414.1181 6869.1983 94.9112 -81621.9296 785.7270 0.0000 0.0000 24499.8565 -37021.5360 311.3474 -61521.3926 -36842.1917 311.1784 -94.7928 -73.8986 350010.6154 2.2890 1.8903 PRESSURE: 48733500 273.797 92.6538 -13.436 92.6538 461.233 140.498 -13.436 140.498 277.317 GPRESSURE: 48733500 171.659 48.0335 30.5359 140.71 496.594 63.3135 54.3263 364.394 357.839 PRESSAVG: 48733500 40.2467 24.9559 -8.46043 24.9559 -58.5563 78.4792 -8.46043 78.4792 -29.1211 GPRESSAVG: 48733500 39.4369 28.3043 -8.89058 23.0977 -58.275 77.8266 -8.31654 78.7081 -29.7556 TIMING: 48733500 CPU: 97393.1, 0.00951761/step Wall: 97393.1, 0.0095176/step, 3.34835 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48733500 1855.4532 10527.0641 6919.0573 105.9803 -81114.2341 418.0806 0.0000 0.0000 24285.6571 -37002.9416 308.6253 -61288.5987 -36830.7667 310.5566 337.4488 342.0307 350327.3540 -15.8102 -16.1979 LDB: ============= START OF LOAD BALANCING ============== 97397.2 LDB: ============== END OF LOAD BALANCING =============== 97397.2 LDB: =============== DONE WITH MIGRATION ================ 97397.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97397.6 LDB: Largest compute 107 load 0.047378 is 14.3% of average load 0.332447 LDB: Average compute 0.012503 is 3.8% of average load 0.332447 LDB: TIME 97397.6 LOAD: AVG 0.332447 MAX 0.355878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97397.6 LOAD: AVG 0.332447 MAX 0.355878 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97397.6 LOAD: AVG 0.332447 MAX 0.352156 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97397.6 LDB: =============== DONE WITH MIGRATION ================ 97397.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48734000 -504.854 48.8187 -133.814 48.8187 -545.892 11.1063 -133.814 11.1063 77.2032 GPRESSURE: 48734000 -448.416 -72.8999 -288.912 146.416 -287.848 -53.3307 -219.885 184.128 -138.578 PRESSAVG: 48734000 -96.993 42.1667 53.1188 42.1667 96.5063 35.8542 53.1188 35.8542 16.5506 GPRESSAVG: 48734000 -98.3076 39.4941 53.608 42.0341 95.247 34.841 53.5268 35.7686 16.3675 TIMING: 48734000 CPU: 97397.9, 0.00971823/step Wall: 97397.9, 0.00971823/step, 3.41758 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48734000 1926.6842 10343.0553 6915.5853 91.1612 -81262.0361 559.4669 0.0000 0.0000 24430.9567 -36995.1266 310.4718 -61426.0832 -36810.1905 311.2864 -324.5143 -291.6138 350272.4761 5.3546 4.4356 PRESSURE: 48734500 -44.1911 237.141 100.632 237.141 105.284 -20.7844 100.632 -20.7844 -214.192 GPRESSURE: 48734500 -70.9224 171.591 91.2312 -48.4652 155.506 -247.881 89.8818 150.206 -169.639 PRESSAVG: 48734500 18.5105 12.652 22.3765 12.652 11.7079 24.0228 22.3765 24.0228 2.94175 GPRESSAVG: 48734500 19.0661 13.6578 23.2462 11.428 12.53 24.1639 23.3143 23.2863 2.57757 TIMING: 48734500 CPU: 97402.8, 0.00967782/step Wall: 97402.8, 0.00967782/step, 3.40202 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48734500 1883.6166 10340.6734 6899.8655 99.7002 -81286.5159 484.0737 0.0000 0.0000 24299.2513 -37279.3352 308.7980 -61578.5865 -37087.2006 311.2152 -51.0329 -28.3521 351730.7324 11.0534 11.3912 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 -147.988 -15.8937 346.742 -15.8937 -10.3742 -28.6162 346.742 -28.6162 335.79 GPRESSURE: 48735000 50.456 -26.5201 304.866 -53.3967 50.3304 -176.607 256.153 21.799 211.832 PRESSAVG: 48735000 78.389 28.1577 23.174 28.1577 -60.8887 48.8957 23.174 48.8957 -9.23344 GPRESSAVG: 48735000 80.5427 28.4886 23.012 27.6844 -62.4562 48.3391 21.281 49.9802 -8.34086 TIMING: 48735000 CPU: 97407.6, 0.00970936/step Wall: 97407.6, 0.00970936/step, 3.41176 hours remaining, 3952.265625 MB of memory 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 1913.1188 10359.6755 6896.8482 98.9457 -81392.4319 518.9440 0.0000 0.0000 24388.3636 -37216.5361 309.9305 -61604.8997 -37035.8927 309.5574 59.1424 104.2063 350214.3313 2.7556 3.2485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48735000 LDB: ============= START OF LOAD BALANCING ============== 97412.7 LDB: ============== END OF LOAD BALANCING =============== 97412.7 LDB: =============== DONE WITH MIGRATION ================ 97412.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97413.1 LDB: Largest compute 100 load 0.045361 is 13.7% of average load 0.330865 LDB: Average compute 0.012488 is 3.8% of average load 0.330865 LDB: TIME 97413.1 LOAD: AVG 0.330865 MAX 0.355653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97413.1 LOAD: AVG 0.330865 MAX 0.355653 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97413.1 LOAD: AVG 0.330865 MAX 0.349118 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97413.1 LDB: =============== DONE WITH MIGRATION ================ 97413.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48735500 -69.2825 -80.0624 220.534 -80.0624 50.1021 -91.9837 220.534 -91.9837 247.812 GPRESSURE: 48735500 -35.8165 -55.9639 223.544 -189.565 78.2522 -68.3034 61.2424 -47.5674 244.297 PRESSAVG: 48735500 47.3317 -3.89318 42.62 -3.89318 -26.3413 -18.8066 42.62 -18.8066 -9.50355 GPRESSAVG: 48735500 46.674 -4.61864 40.5951 -4.28468 -27.5825 -17.3268 42.8789 -17.9941 -9.79085 TIMING: 48735500 CPU: 97412.4, 0.00966145/step Wall: 97412.4, 0.00966145/step, 3.39358 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48735500 1855.2095 10550.6903 6846.0972 86.7075 -81527.5078 594.2515 0.0000 0.0000 24491.7619 -37102.7897 311.2445 -61594.5517 -36924.3351 310.1131 76.2105 95.5776 349893.7984 3.8289 3.1002 PRESSURE: 48736000 -49.82 -254.011 54.5913 -254.011 306.431 84.6481 54.5913 84.6481 -351.473 GPRESSURE: 48736000 -94.3541 -225.419 98.2065 -195.046 285.187 -32.4246 88.7916 82.5347 -184.534 PRESSAVG: 48736000 38.4708 6.44489 -37.4068 6.44489 -53.8836 -4.21116 -37.4068 -4.21116 -23.125 GPRESSAVG: 48736000 38.639 7.13807 -39.3359 6.73597 -52.7805 -3.42084 -37.059 -5.73243 -21.8213 TIMING: 48736000 CPU: 97417.3, 0.00966746/step Wall: 97417.3, 0.00966746/step, 3.39435 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48736000 1955.6277 10466.2890 6916.3136 100.4784 -81407.7020 593.4951 0.0000 0.0000 24440.1543 -36935.3438 310.5887 -61375.4981 -36756.2719 311.1513 -31.6207 2.0996 351312.4016 -12.8459 -11.9876 PRESSURE: 48736500 138.557 170.79 -87.735 170.79 579.236 -192.102 -87.735 -192.102 460.948 GPRESSURE: 48736500 170.461 312.973 -82.8376 184.618 618.666 -216.073 -143.916 -144.496 517.271 PRESSAVG: 48736500 -4.61727 3.06924 27.5503 3.06924 59.5957 25.8261 27.5503 25.8261 1.50018 GPRESSAVG: 48736500 -3.35581 2.78554 28.4223 2.76229 60.8436 25.2773 27.5921 26.4339 0.753893 TIMING: 48736500 CPU: 97422.1, 0.00965056/step Wall: 97422.1, 0.00965056/step, 3.38708 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48736500 1819.9130 10336.5995 6870.2469 80.4472 -81098.6025 532.1166 0.0000 0.0000 24304.9030 -37154.3764 308.8699 -61459.2793 -36969.6018 310.0333 392.9137 435.4662 349225.3860 18.8262 19.4139 LDB: ============= START OF LOAD BALANCING ============== 97428.2 LDB: ============== END OF LOAD BALANCING =============== 97428.2 LDB: =============== DONE WITH MIGRATION ================ 97428.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97428.6 LDB: Largest compute 107 load 0.044407 is 13.5% of average load 0.329248 LDB: Average compute 0.012419 is 3.8% of average load 0.329248 LDB: TIME 97428.6 LOAD: AVG 0.329248 MAX 0.352374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97428.6 LOAD: AVG 0.329248 MAX 0.352374 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97428.6 LOAD: AVG 0.329248 MAX 0.347564 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97428.6 LDB: =============== DONE WITH MIGRATION ================ 97428.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48737000 -156.358 -176.341 -90.3865 -176.341 -107.309 157.925 -90.3865 157.925 228.471 GPRESSURE: 48737000 -202.943 -345.482 -57.3075 -218.117 -55.3612 207.01 49.6086 117.288 217.759 PRESSAVG: 48737000 7.80737 26.602 -14.964 26.602 -6.50116 -2.838 -14.964 -2.838 -13.3645 GPRESSAVG: 48737000 8.7782 25.925 -13.5718 26.3926 -6.15227 -4.26779 -14.7969 -3.82359 -13.696 TIMING: 48737000 CPU: 97427, 0.00971388/step Wall: 97427, 0.00971388/step, 3.40795 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48737000 1894.7716 10484.4909 6846.7229 98.7502 -81186.1529 537.5601 0.0000 0.0000 24390.8591 -36932.9980 309.9622 -61323.8571 -36767.7649 309.6891 -11.7323 -13.5149 352524.2564 -4.0194 -3.6900 PRESSURE: 48737500 78.9131 239.632 -134.028 239.632 202.097 -348.252 -134.028 -348.252 -247.953 GPRESSURE: 48737500 195.226 94.484 -147.204 236.475 158.915 -337.926 -134.32 -149.068 -245.989 PRESSAVG: 48737500 18.1969 27.2159 -24.0968 27.2159 -44.0728 -10.2634 -24.0968 -10.2634 -4.16944 GPRESSAVG: 48737500 18.6799 27.2935 -24.3974 28.2425 -44.4639 -10.3061 -25.2109 -9.72431 -3.75356 TIMING: 48737500 CPU: 97431.8, 0.00961098/step Wall: 97431.8, 0.00961098/step, 3.37052 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48737500 1887.6978 10363.0887 6869.6472 96.6533 -81479.4031 711.6447 0.0000 0.0000 24413.8333 -37136.8382 310.2542 -61550.6714 -36951.9379 309.5879 11.0190 36.0508 349704.5071 -10.0151 -9.8459 PRESSURE: 48738000 -53.6729 164.337 -120.467 164.337 -403.636 -112.915 -120.467 -112.915 215.335 GPRESSURE: 48738000 -176.533 185.703 -124.901 141.043 -286.93 -93.2318 21.2467 125.339 230.417 PRESSAVG: 48738000 -1.22931 48.0398 -37.6281 48.0398 -55.5351 38.0992 -37.6281 38.0992 9.37456 GPRESSAVG: 48738000 -1.43858 48.7 -38.7918 44.7776 -55.0678 38.0881 -37.1892 39.5844 7.88902 TIMING: 48738000 CPU: 97436.6, 0.00967327/step Wall: 97436.6, 0.00967327/step, 3.39102 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48738000 1855.5402 10512.5591 6880.5387 94.4146 -81289.8665 517.9538 0.0000 0.0000 24355.3883 -37073.4718 309.5114 -61428.8601 -36898.7616 309.1351 -80.6579 -77.6818 351051.8497 -15.7966 -16.2058 PRESSURE: 48738500 335.452 302.006 -18.6667 302.006 232.947 -55.7029 -18.6667 -55.7029 409.835 GPRESSURE: 48738500 273.68 157.626 -76.1839 195.303 320.802 76.2267 -11.7182 -324.569 349.208 PRESSAVG: 48738500 24.797 20.5879 -9.48544 20.5879 28.0418 79.1365 -9.48544 79.1365 24.0713 GPRESSAVG: 48738500 21.8355 20.2381 -9.20349 21.1999 29.4075 78.4975 -7.51904 76.8521 24.0574 TIMING: 48738500 CPU: 97441.4, 0.00962614/step Wall: 97441.4, 0.00962614/step, 3.37316 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48738500 1919.7469 10239.2372 6908.2748 79.9433 -81562.6017 734.1450 0.0000 0.0000 24457.0144 -37224.2401 310.8029 -61681.2546 -37054.6489 309.2186 326.0777 314.5637 350084.0963 25.6367 25.1001 LDB: ============= START OF LOAD BALANCING ============== 97443.6 LDB: ============== END OF LOAD BALANCING =============== 97443.6 LDB: =============== DONE WITH MIGRATION ================ 97443.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97444 LDB: Largest compute 107 load 0.045160 is 13.7% of average load 0.329932 LDB: Average compute 0.012417 is 3.8% of average load 0.329932 LDB: TIME 97444 LOAD: AVG 0.329932 MAX 0.350896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97444 LOAD: AVG 0.329932 MAX 0.350896 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97444 LOAD: AVG 0.329932 MAX 0.34938 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97444 LDB: =============== DONE WITH MIGRATION ================ 97444 Info: useSync: 1 useProxySync: 0 PRESSURE: 48739000 -107.098 -324.738 -415.172 -324.738 -54.4051 -1.48917 -415.172 -1.48917 -389.838 GPRESSURE: 48739000 -50.0533 -268.604 -355.15 -232.595 -44.2195 -114.786 -298.324 -10.4318 -408.673 PRESSAVG: 48739000 48.728 23.4587 -23.1301 23.4587 3.6918 29.074 -23.1301 29.074 17.8479 GPRESSAVG: 48739000 49.7776 23.8787 -23.3732 21.0891 4.57705 29.7988 -21.2311 29.1703 19.029 TIMING: 48739000 CPU: 97446.3, 0.0096875/step Wall: 97446.3, 0.0096875/step, 3.39332 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48739000 1912.9518 10391.1963 6924.0668 100.8591 -81527.8858 702.9919 0.0000 0.0000 24338.5886 -37157.2314 309.2980 -61495.8200 -36981.5538 309.0203 -183.7804 -167.6485 350671.4205 23.4226 24.4612 PRESSURE: 48739500 -95.969 119.124 -96.9934 119.124 -18.0931 274.253 -96.9934 274.253 -295.08 GPRESSURE: 48739500 -182.422 179.017 -48.5816 85.0714 -40.104 209.59 144.211 285.501 -133.369 PRESSAVG: 48739500 92.1374 43.1161 -30.7624 43.1161 -69.8657 15.3333 -30.7624 15.3333 16.2508 GPRESSAVG: 48739500 90.2851 45.0626 -30.9269 42.4171 -68.1466 14.6533 -31.6608 17.1616 17.7372 TIMING: 48739500 CPU: 97451.1, 0.00962543/step Wall: 97451.1, 0.00962543/step, 3.37024 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48739500 1892.9827 10472.1838 6864.3514 92.0686 -81453.0163 707.0700 0.0000 0.0000 24535.7685 -36888.5913 311.8037 -61424.3598 -36709.3342 310.0091 -136.3808 -118.6318 349863.2509 12.8408 13.2919 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 -40.5122 142.971 -23.231 142.971 381.707 21.6641 -23.231 21.6641 552.801 GPRESSURE: 48740000 -67.0934 314.31 -21.7596 96.3561 453.086 -117.737 -94.8365 -45.0796 517.221 PRESSAVG: 48740000 90.4803 65.2902 -19.3138 65.2902 -89.598 -74.4494 -19.3138 -74.4494 12.9642 GPRESSAVG: 48740000 91.7753 64.7807 -20.9719 65.8435 -90.9876 -73.3262 -20.2576 -73.7347 12.6791 TIMING: 48740000 CPU: 97455.9, 0.00970754/step Wall: 97455.9, 0.00970754/step, 3.39764 hours remaining, 3952.265625 MB of memory 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 1854.4805 10438.8367 6915.9909 98.0638 -81586.0464 714.5970 0.0000 0.0000 24443.7253 -37120.3522 310.6340 -61564.0775 -36938.1987 309.5233 297.9986 301.0711 349911.3714 4.6155 4.4889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48740000 LDB: ============= START OF LOAD BALANCING ============== 97459.2 LDB: ============== END OF LOAD BALANCING =============== 97459.2 LDB: =============== DONE WITH MIGRATION ================ 97459.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97459.6 LDB: Largest compute 2528 load 0.046595 is 14.1% of average load 0.331149 LDB: Average compute 0.012495 is 3.8% of average load 0.331149 LDB: TIME 97459.6 LOAD: AVG 0.331149 MAX 0.355335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97459.6 LOAD: AVG 0.331149 MAX 0.355335 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97459.6 LOAD: AVG 0.331149 MAX 0.350381 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97459.6 LDB: =============== DONE WITH MIGRATION ================ 97459.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48740500 495.139 332.855 131.528 332.855 250.289 247.426 131.528 247.426 869.155 GPRESSURE: 48740500 562.831 225.506 224.985 314.06 317.103 111.317 217.356 258.703 747.956 PRESSAVG: 48740500 -24.3465 20.9079 95.4375 20.9079 23.3535 4.04705 95.4375 4.04705 -16.3631 GPRESSAVG: 48740500 -23.9076 20.8728 95.3492 20.8102 24.6516 3.88886 96.8396 4.78229 -17.7464 TIMING: 48740500 CPU: 97460.9, 0.00992317/step Wall: 97460.9, 0.00992317/step, 3.47173 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48740500 1905.6148 10285.9238 6819.2243 81.9070 -81786.4347 874.2391 0.0000 0.0000 24568.8101 -37250.7157 312.2236 -61819.5258 -37082.0715 309.6658 538.1941 542.6301 348311.2255 -5.7854 -5.6674 PRESSURE: 48741000 275.773 -0.354361 -60.8436 -0.354361 -195.878 235.748 -60.8436 235.748 -557.732 GPRESSURE: 48741000 277.812 -8.38647 -130.855 23.8107 -302.529 257.207 38.0582 148.047 -372.959 PRESSAVG: 48741000 0.846592 80.1075 55.3749 80.1075 5.36198 21.2244 55.3749 21.2244 -0.77664 GPRESSAVG: 48741000 -0.136337 78.2873 54.6875 79.8179 3.19634 22.4252 55.0298 21.3114 -0.00144856 TIMING: 48741000 CPU: 97465.7, 0.00967832/step Wall: 97465.7, 0.00967832/step, 3.38472 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48741000 1932.6082 10351.7510 6958.4215 119.1041 -81549.9651 527.7816 0.0000 0.0000 24491.8756 -37168.4232 311.2459 -61660.2988 -36996.4895 310.5337 -159.2788 -132.5586 349148.5415 1.8106 1.0195 PRESSURE: 48741500 41.2953 -64.5534 96.6253 -64.5534 -212.056 106.642 96.6253 106.642 -576.57 GPRESSURE: 48741500 55.9977 -106.612 137.878 -80.2055 -147.736 -82.9446 -33.3418 60.0051 -543.468 PRESSAVG: 48741500 67.1064 -8.30622 74.0794 -8.30622 -18.2592 -52.3458 74.0794 -52.3458 21.1617 GPRESSAVG: 48741500 66.8183 -5.58942 72.7038 -9.85997 -16.3225 -52.6256 74.3544 -51.9308 20.9013 TIMING: 48741500 CPU: 97470.6, 0.00976923/step Wall: 97470.6, 0.00976923/step, 3.41516 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48741500 1921.0147 10439.9022 6905.3118 83.7237 -81380.3757 661.1073 0.0000 0.0000 24235.8555 -37133.4605 307.9924 -61369.3160 -36947.9289 310.7043 -249.1101 -211.7353 351005.8336 23.3363 23.7991 LDB: ============= START OF LOAD BALANCING ============== 97474.8 LDB: ============== END OF LOAD BALANCING =============== 97474.8 LDB: =============== DONE WITH MIGRATION ================ 97474.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97475.2 LDB: Largest compute 2638 load 0.045321 is 13.7% of average load 0.330146 LDB: Average compute 0.012420 is 3.8% of average load 0.330146 LDB: TIME 97475.2 LOAD: AVG 0.330146 MAX 0.356964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97475.2 LOAD: AVG 0.330146 MAX 0.356964 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97475.2 LOAD: AVG 0.330146 MAX 0.34947 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97475.2 LDB: =============== DONE WITH MIGRATION ================ 97475.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48742000 6.33955 -187.387 525.103 -187.387 423.034 22.1425 525.103 22.1425 419.8 GPRESSURE: 48742000 189.499 -100.037 424.39 -124.458 419.868 46.9047 334.082 -131.667 324.494 PRESSAVG: 48742000 34.9608 55.9976 29.1739 55.9976 -55.095 -74.6334 29.1739 -74.6334 5.0914 GPRESSAVG: 48742000 33.6201 55.761 29.8946 56.2519 -54.474 -73.1444 28.0057 -74.0513 7.28021 TIMING: 48742000 CPU: 97475.5, 0.00978379/step Wall: 97475.5, 0.00978379/step, 3.41889 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48742000 1901.3599 10368.0424 6827.7742 101.6214 -81596.4200 765.5837 0.0000 0.0000 24282.1955 -37349.8429 308.5813 -61632.0384 -37176.2604 308.5869 283.0580 311.2867 350551.1386 -5.0142 -4.5246 PRESSURE: 48742500 -465.247 32.8083 78.4591 32.8083 179.41 143.23 78.4591 143.23 -160.926 GPRESSURE: 48742500 -272.214 102.261 85.1063 -87.6371 27.7372 74.0185 55.1802 231.622 -131.065 PRESSAVG: 48742500 41.9268 29.6779 8.38347 29.6779 14.2306 -45.4621 8.38347 -45.4621 29.1933 GPRESSAVG: 48742500 41.3451 29.1718 9.13199 30.748 13.7318 -44.4516 8.39753 -44.6323 29.9289 TIMING: 48742500 CPU: 97480.4, 0.00973425/step Wall: 97480.4, 0.00973425/step, 3.40023 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48742500 1933.3466 10465.6359 6912.8284 87.9518 -81573.5359 546.0621 0.0000 0.0000 24289.2170 -37338.4941 308.6705 -61627.7111 -37159.4404 309.2374 -148.9209 -125.1806 348302.0584 28.4502 28.3353 PRESSURE: 48743000 85.2512 -63.695 115.029 -63.695 -155.439 16.0125 115.029 16.0125 137.876 GPRESSURE: 48743000 127.467 62.216 114.126 9.24437 -114.666 -119.671 104.86 -174.675 98.0749 PRESSAVG: 48743000 67.5442 43.7835 -18.262 43.7835 -25.4317 36.6891 -18.262 36.6891 3.7619 GPRESSAVG: 48743000 67.6752 42.6841 -18.6321 43.1409 -24.1575 35.134 -18.6663 36.3347 3.18496 TIMING: 48743000 CPU: 97485.2, 0.00968967/step Wall: 97485.2, 0.00968967/step, 3.38331 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48743000 1898.1854 10483.1521 6835.5173 73.2292 -81516.4881 559.2617 0.0000 0.0000 24421.1358 -37246.0066 310.3470 -61667.1424 -37061.1131 310.5092 22.5629 36.9587 348747.7455 15.2914 15.5675 LDB: ============= START OF LOAD BALANCING ============== 97490.3 LDB: ============== END OF LOAD BALANCING =============== 97490.3 LDB: =============== DONE WITH MIGRATION ================ 97490.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97490.7 LDB: Largest compute 107 load 0.042567 is 12.9% of average load 0.330926 LDB: Average compute 0.012419 is 3.8% of average load 0.330926 LDB: TIME 97490.7 LOAD: AVG 0.330926 MAX 0.365524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97490.7 LOAD: AVG 0.330926 MAX 0.365524 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97490.7 LOAD: AVG 0.330926 MAX 0.348911 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97490.7 LDB: =============== DONE WITH MIGRATION ================ 97490.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48743500 -170.745 382.807 -144.293 382.807 361.739 258.614 -144.293 258.614 0.119719 GPRESSURE: 48743500 -170.719 220.254 -120.017 175.359 332.117 40.4419 -240.523 271.72 16.0369 PRESSAVG: 48743500 28.8975 16.8864 -45.451 16.8864 12.448 8.00113 -45.451 8.00113 -19.8663 GPRESSAVG: 48743500 29.7183 18.862 -45.3292 16.0059 12.7499 7.50622 -46.3403 7.43808 -18.8892 TIMING: 48743500 CPU: 97490.1, 0.00966243/step Wall: 97490.1, 0.00966243/step, 3.37246 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48743500 1937.7511 10484.6781 6915.6527 89.8793 -81415.7126 526.2692 0.0000 0.0000 24453.1342 -37008.3480 310.7536 -61461.4821 -36828.5289 311.5415 63.7046 59.1449 350602.5964 7.1597 7.8597 PRESSURE: 48744000 13.0383 -15.8849 44.0321 -15.8849 -801.097 75.6718 44.0321 75.6718 80.3761 GPRESSURE: 48744000 -33.1678 50.5963 202.049 -1.9743 -564.076 168.394 18.7651 85.2597 -79.8461 PRESSAVG: 48744000 -51.1789 31.0642 15.38 31.0642 30.774 4.93715 15.38 4.93715 16.6632 GPRESSAVG: 48744000 -51.7282 30.0755 14.1482 33.639 31.6818 5.15398 15.9641 3.44078 15.1798 TIMING: 48744000 CPU: 97494.9, 0.00963547/step Wall: 97494.9, 0.00963547/step, 3.36171 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48744000 1906.6955 10448.6136 6967.8339 76.4824 -81299.4978 392.8254 0.0000 0.0000 24343.6676 -37163.3793 309.3625 -61507.0470 -36999.3755 310.8376 -235.8942 -225.6967 349129.7044 -1.2472 -1.6222 PRESSURE: 48744500 -112.079 51.1373 438.457 51.1373 -34.281 -137.715 438.457 -137.715 -46.8013 GPRESSURE: 48744500 -124.457 287.447 394.057 -99.2208 77.6724 -42.0011 165.902 -51.9543 -62.6292 PRESSAVG: 48744500 -33.2756 24.1128 -16.9321 24.1128 84.5786 28.888 -16.9321 28.888 -6.88955 GPRESSAVG: 48744500 -31.8899 26.4006 -14.6159 22.0877 81.3685 30.6446 -16.8151 29.1174 -5.15114 TIMING: 48744500 CPU: 97499.7, 0.00971407/step Wall: 97499.7, 0.00971408/step, 3.38778 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48744500 1895.7312 10362.9791 6967.5748 85.4833 -81817.1034 819.9254 0.0000 0.0000 24414.7744 -37270.6352 310.2661 -61685.4096 -37086.3521 310.1615 -64.3870 -36.4714 348917.1505 14.8045 14.7758 LDB: ============= START OF LOAD BALANCING ============== 97505.8 LDB: ============== END OF LOAD BALANCING =============== 97505.8 LDB: =============== DONE WITH MIGRATION ================ 97505.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97506.2 LDB: Largest compute 2528 load 0.045113 is 13.6% of average load 0.330611 LDB: Average compute 0.012460 is 3.8% of average load 0.330611 LDB: TIME 97506.2 LOAD: AVG 0.330611 MAX 0.350197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97506.2 LOAD: AVG 0.330611 MAX 0.350197 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97506.2 LOAD: AVG 0.330611 MAX 0.350197 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97506.2 LDB: =============== DONE WITH MIGRATION ================ 97506.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48745000 WRITING COORDINATES TO RESTART FILE AT STEP 48745000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48745000 305.15 203.552 119.968 203.552 155.082 183.824 119.968 183.824 184.035 GPRESSURE: 48745000 287.454 109.174 210.27 44.2243 267.726 6.23864 57.4728 97.1987 125.03 PRESSAVG: 48745000 -17.6046 6.67389 -69.4824 6.67389 -18.2484 24.332 -69.4824 24.332 3.02631 GPRESSAVG: 48745000 -17.0847 5.32324 -71.73 5.66076 -17.9605 23.8366 -68.9947 24.2331 1.95117 TIMING: 48745000 CPU: 97504.6, 0.0096942/step Wall: 97504.6, 0.0096942/step, 3.37951 hours remaining, 3952.265625 MB of memory 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 1840.5651 10448.5843 6866.8193 83.9034 -81891.2403 761.8363 0.0000 0.0000 24546.5150 -37343.0169 311.9403 -61889.5319 -37172.0020 309.6592 214.7555 226.7368 348680.1474 -10.9422 -11.0313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48745000 WRITING VELOCITIES TO RESTART FILE AT STEP 48745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48745500 -464.042 -171.871 -65.0723 -171.871 -497.903 -344.765 -65.0723 -344.765 -11.3008 GPRESSURE: 48745500 -405.833 -74.177 -139.471 -154.061 -410.708 -297.361 -13.7628 -352.032 -75.4433 PRESSAVG: 48745500 82.5554 -24.7361 -16.3868 -24.7361 -55.4649 -41.8216 -16.3868 -41.8216 6.98566 GPRESSAVG: 48745500 80.9273 -24.1668 -14.9969 -23.8906 -54.0424 -41.5811 -17.4774 -42.7189 5.36566 TIMING: 48745500 CPU: 97509.4, 0.00970633/step Wall: 97509.4, 0.00970633/step, 3.38239 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48745500 1917.2156 10582.4435 6828.2501 93.5702 -81649.9524 674.2655 0.0000 0.0000 24376.0994 -37178.1081 309.7746 -61554.2075 -36994.7616 309.7359 -324.4150 -297.3279 350098.9357 11.3587 10.7502 PRESSURE: 48746000 -148.214 253.662 -223.802 253.662 357.094 -137.952 -223.802 -137.952 -270.723 GPRESSURE: 48746000 -154.637 295.624 -149.972 207.876 380.939 -235.963 -99.2993 -77.8939 -238.455 PRESSAVG: 48746000 -10.8963 23.3532 -3.90725 23.3532 -13.3476 -0.4102 -3.90725 -0.4102 7.73988 GPRESSAVG: 48746000 -10.6071 22.3411 -5.31321 22.7913 -13.6264 -1.49133 -2.06031 0.0547971 5.40025 TIMING: 48746000 CPU: 97514.3, 0.00970254/step Wall: 97514.3, 0.00970254/step, 3.37972 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48746000 1869.4608 10609.2054 6872.2227 87.2956 -81564.7396 597.6762 0.0000 0.0000 24320.0805 -37208.7983 309.0627 -61528.8788 -37030.6754 309.8736 -20.6144 -4.0512 348569.9057 -5.5014 -6.2777 PRESSURE: 48746500 -162.159 173.172 189.685 173.172 -694.106 -109.036 189.685 -109.036 457.285 GPRESSURE: 48746500 -109.676 224.658 326.4 126.779 -655.728 -106.54 60.0836 -0.0195822 464.614 PRESSAVG: 48746500 -15.9632 29.8004 -70.615 29.8004 8.23309 -7.84592 -70.615 -7.84592 -11.1383 GPRESSAVG: 48746500 -16.2761 29.1693 -69.116 30.4064 8.92544 -8.77277 -70.2254 -5.93329 -10.0752 TIMING: 48746500 CPU: 97519.1, 0.0097422/step Wall: 97519.1, 0.0097422/step, 3.39218 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48746500 1827.9082 10440.1398 6865.4242 87.7443 -81648.6304 629.2649 0.0000 0.0000 24528.8954 -37269.2535 311.7164 -61798.1488 -37091.1905 309.4757 -132.9934 -100.2632 349293.1448 -6.2895 -5.8086 LDB: ============= START OF LOAD BALANCING ============== 97521.3 LDB: ============== END OF LOAD BALANCING =============== 97521.3 LDB: =============== DONE WITH MIGRATION ================ 97521.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97521.7 LDB: Largest compute 2528 load 0.042885 is 12.9% of average load 0.333226 LDB: Average compute 0.012479 is 3.7% of average load 0.333226 LDB: TIME 97521.7 LOAD: AVG 0.333226 MAX 0.354208 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97521.7 LOAD: AVG 0.333226 MAX 0.354208 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97521.7 LOAD: AVG 0.333226 MAX 0.352953 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97521.7 LDB: =============== DONE WITH MIGRATION ================ 97521.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48747000 -358.495 -38.1786 41.1317 -38.1786 -491.269 -459.122 41.1317 -459.122 27.0641 GPRESSURE: 48747000 -449.741 -28.8303 109.006 3.9357 -310.834 -498.149 73.3794 -300.697 -3.30117 PRESSAVG: 48747000 -24.4869 17.952 -4.76529 17.952 -36.6031 -19.1771 -4.76529 -19.1771 -19.036 GPRESSAVG: 48747000 -24.2466 15.462 -4.94212 18.0225 -37.5685 -20.3804 -4.56914 -20.4406 -20.3795 TIMING: 48747000 CPU: 97524, 0.00976037/step Wall: 97524, 0.00976037/step, 3.39715 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48747000 1877.2870 10388.2628 6872.1144 100.5600 -81499.5596 513.8479 0.0000 0.0000 24528.6485 -37218.8391 311.7133 -61747.4876 -37037.5397 309.6184 -274.2333 -254.6252 350270.7705 -26.7087 -27.3982 PRESSURE: 48747500 176.869 -336.72 -304.382 -336.72 -518.81 -197.017 -304.382 -197.017 54.3952 GPRESSURE: 48747500 241.673 -429.122 -250.641 -281.1 -493.344 -204.716 -588.148 73.4115 29.5986 PRESSAVG: 48747500 24.7306 -18.4857 27.6451 -18.4857 -46.9332 47.8713 27.6451 47.8713 -1.50801 GPRESSAVG: 48747500 24.318 -18.7733 29.1117 -18.2334 -47.9104 48.3673 25.8891 49.2816 -0.734501 TIMING: 48747500 CPU: 97528.9, 0.00970762/step Wall: 97528.9, 0.00970762/step, 3.37744 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48747500 1924.9479 10415.2826 6934.7313 85.8684 -81577.9965 690.7255 0.0000 0.0000 24420.9572 -37105.4835 310.3447 -61526.4407 -36928.4868 309.4915 -95.8486 -74.0241 350607.4314 -7.9035 -8.1090 PRESSURE: 48748000 -340.403 -88.4866 172.583 -88.4866 -56.2004 219.793 172.583 219.793 81.8732 GPRESSURE: 48748000 -188.915 -106.95 113.457 -181.46 -43.2868 228.13 -112.014 5.11255 -38.0947 PRESSAVG: 48748000 5.17051 33.3423 -30.1839 33.3423 -1.51693 -28.0475 -30.1839 -28.0475 -14.4095 GPRESSAVG: 48748000 4.38464 31.8454 -28.7479 34.0106 -0.77046 -27.8552 -29.3993 -29.1872 -15.6969 TIMING: 48748000 CPU: 97533.7, 0.00966765/step Wall: 97533.7, 0.00966765/step, 3.3622 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48748000 1881.4102 10389.6641 6935.7150 84.8773 -81335.2559 585.3665 0.0000 0.0000 24176.5640 -37281.6589 307.2389 -61458.2229 -37105.2907 309.2992 -104.9101 -90.0989 350262.8456 -3.5853 -4.0276 LDB: ============= START OF LOAD BALANCING ============== 97536.9 LDB: ============== END OF LOAD BALANCING =============== 97536.9 LDB: =============== DONE WITH MIGRATION ================ 97536.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97537.3 LDB: Largest compute 100 load 0.043615 is 13.2% of average load 0.329404 LDB: Average compute 0.012432 is 3.8% of average load 0.329404 LDB: TIME 97537.3 LOAD: AVG 0.329404 MAX 0.350505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97537.3 LOAD: AVG 0.329404 MAX 0.350505 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97537.3 LOAD: AVG 0.329404 MAX 0.347459 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97537.3 LDB: =============== DONE WITH MIGRATION ================ 97537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48748500 -17.7799 531.391 -12.7265 531.391 -142.125 7.05611 -12.7265 7.05611 -532.155 GPRESSURE: 48748500 11.4532 373.619 -115.987 399.125 -139.367 -199.194 21.9263 76.2175 -510.71 PRESSAVG: 48748500 -6.59807 30.0483 -7.28156 30.0483 -7.39336 -21.9388 -7.28156 -21.9388 3.68292 GPRESSAVG: 48748500 -6.04332 31.5745 -6.21499 29.0745 -8.47571 -23.5521 -8.15602 -20.0995 4.73446 TIMING: 48748500 CPU: 97538.6, 0.00968803/step Wall: 97538.6, 0.00968803/step, 3.36794 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48748500 1927.9836 10373.4698 6892.7950 88.8085 -81377.7757 515.5332 0.0000 0.0000 24489.0021 -37090.1835 311.2094 -61579.1856 -36914.9675 308.9361 -230.6866 -212.8745 350195.3617 -3.4362 -3.2615 PRESSURE: 48749000 -479.746 169.544 -151.752 169.544 -51.004 -175.538 -151.752 -175.538 273.969 GPRESSURE: 48749000 -454.382 47.5372 -222.301 177.189 37.2909 -19.1598 -47.0412 -395.481 242.689 PRESSAVG: 48749000 37.3579 -20.0391 0.385032 -20.0391 -55.8644 -49.1578 0.385032 -49.1578 19.8358 GPRESSAVG: 48749000 37.5871 -19.2473 1.06814 -23.1867 -57.0637 -48.7378 -0.734849 -49.2935 18.4016 TIMING: 48749000 CPU: 97543.4, 0.00961506/step Wall: 97543.4, 0.00961506/step, 3.34123 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48749000 1965.9499 10454.4995 6875.8650 89.9251 -81481.1647 779.9163 0.0000 0.0000 24529.9479 -36785.0610 311.7298 -61315.0089 -36605.3956 310.5663 -85.5938 -58.1341 351115.9774 0.4431 -0.3583 PRESSURE: 48749500 -617.781 -154.837 9.20179 -154.837 188.615 45.968 9.20179 45.968 -306.735 GPRESSURE: 48749500 -646.378 -29.6978 -32.4437 -105.995 88.134 199.466 -59.1227 53.7891 -130.042 PRESSAVG: 48749500 22.9262 30.2236 -27.9096 30.2236 6.74282 38.7947 -27.9096 38.7947 3.63814 GPRESSAVG: 48749500 22.9969 33.0767 -27.4385 29.709 7.81562 38.5362 -28.6362 38.7646 2.37184 TIMING: 48749500 CPU: 97548.2, 0.00967662/step Wall: 97548.2, 0.00967662/step, 3.36128 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48749500 1956.1023 10510.8215 6970.3358 99.8959 -81335.8704 616.2563 0.0000 0.0000 24577.5512 -36604.9073 312.3347 -61182.4586 -36432.6304 311.8371 -245.3002 -229.4285 350126.7598 11.1024 11.0615 LDB: ============= START OF LOAD BALANCING ============== 97552.3 LDB: ============== END OF LOAD BALANCING =============== 97552.3 LDB: =============== DONE WITH MIGRATION ================ 97552.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97552.7 LDB: Largest compute 100 load 0.043514 is 13.2% of average load 0.329639 LDB: Average compute 0.012416 is 3.8% of average load 0.329639 LDB: TIME 97552.7 LOAD: AVG 0.329639 MAX 0.353046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97552.7 LOAD: AVG 0.329639 MAX 0.353046 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97552.7 LOAD: AVG 0.329639 MAX 0.347433 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97552.7 LDB: =============== DONE WITH MIGRATION ================ 97552.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48750000 WRITING COORDINATES TO RESTART FILE AT STEP 48750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48750000 265.13 114.559 126.388 114.559 -406.831 -78.8908 126.388 -78.8908 -727.526 GPRESSURE: 48750000 285.155 68.9322 147.379 -27.3792 -423.99 -121.034 192.18 84.144 -620.878 PRESSAVG: 48750000 70.5138 40.1069 -19.7878 40.1069 -48.4455 27.1141 -19.7878 27.1141 -21.1095 GPRESSAVG: 48750000 70.7202 40.0451 -18.8822 42.2781 -48.5524 25.3222 -19.9687 26.9589 -19.6448 TIMING: 48750000 CPU: 97553.1, 0.00970398/step Wall: 97553.1, 0.00970398/step, 3.36944 hours remaining, 3952.265625 MB of memory 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 1931.0755 10477.6958 6825.8507 95.0376 -81154.4438 441.7281 0.0000 0.0000 24447.2233 -36935.8328 310.6785 -61383.0561 -36766.9195 311.8253 -289.7424 -253.2378 350330.0341 0.3196 0.8410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48750000 PRESSURE: 48750500 -79.903 -164.108 155.303 -164.108 92.1532 80.0508 155.303 80.0508 43.5999 GPRESSURE: 48750500 -38.3425 -177.906 188.278 -324.865 107.295 133.263 125.731 158.205 25.5131 PRESSAVG: 48750500 43.137 28.8659 -5.67352 28.8659 -50.4694 -24.861 -5.67352 -24.861 10.9372 GPRESSAVG: 48750500 41.0106 30.3757 -6.86024 28.2038 -48.7794 -24.4759 -4.44121 -25.3687 9.63577 TIMING: 48750500 CPU: 97557.9, 0.00972719/step Wall: 97557.9, 0.00972718/step, 3.37614 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48750500 1922.6619 10455.7260 6866.5598 90.0736 -81093.4593 552.8171 0.0000 0.0000 24518.3187 -36687.3023 311.5820 -61205.6209 -36508.8165 311.6384 18.6167 31.4886 351462.1691 1.2016 0.6223 PRESSURE: 48751000 177.397 -442.951 26.22 -442.951 -41.8567 319.851 26.22 319.851 -198.822 GPRESSURE: 48751000 111.136 -421.208 -23.9112 -309.998 142.227 252.238 2.37476 274.71 -242.583 PRESSAVG: 48751000 1.52899 23.722 -30.3667 23.722 43.8915 9.56743 -30.3667 9.56743 3.4046 GPRESSAVG: 48751000 2.85862 21.9718 -31.0293 25.003 42.7583 11.9328 -31.2589 8.59833 4.09991 TIMING: 48751000 CPU: 97562.7, 0.00964222/step Wall: 97562.7, 0.00964222/step, 3.34532 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48751000 1910.2237 10507.3089 6885.7529 78.1816 -81120.9211 570.5128 0.0000 0.0000 24305.0392 -36863.9018 308.8716 -61168.9410 -36688.3309 311.3037 -21.0940 3.5935 349837.1188 16.2750 16.5723 LDB: ============= START OF LOAD BALANCING ============== 97567.8 LDB: ============== END OF LOAD BALANCING =============== 97567.8 LDB: =============== DONE WITH MIGRATION ================ 97567.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97568.2 LDB: Largest compute 2631 load 0.041779 is 12.6% of average load 0.330812 LDB: Average compute 0.012464 is 3.8% of average load 0.330812 LDB: TIME 97568.2 LOAD: AVG 0.330812 MAX 0.35459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97568.2 LOAD: AVG 0.330812 MAX 0.35459 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97568.2 LOAD: AVG 0.330812 MAX 0.350094 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97568.2 LDB: =============== DONE WITH MIGRATION ================ 97568.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48751500 -80.1423 -183.088 76.4216 -183.088 -488.24 333.049 76.4216 333.049 -312.577 GPRESSURE: 48751500 -60.0822 -89.4277 59.7476 -134.646 -544.65 345.399 -94.9305 400.968 -156.38 PRESSAVG: 48751500 -24.9154 7.69129 -2.21488 7.69129 3.80006 -49.1216 -2.21488 -49.1216 13.2487 GPRESSAVG: 48751500 -22.9569 8.47168 -1.68043 6.81853 3.05716 -51.3756 -3.39384 -46.6371 15.1053 TIMING: 48751500 CPU: 97567.6, 0.00970594/step Wall: 97567.6, 0.00970594/step, 3.36607 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48751500 1887.9622 10368.7932 6905.7033 83.9268 -81426.5514 484.3554 0.0000 0.0000 24539.0697 -37156.7407 311.8457 -61695.8104 -36974.4431 310.3396 -293.6530 -253.7039 349391.2150 -2.6222 -1.5981 PRESSURE: 48752000 158.902 20.4711 -20.4466 20.4711 -60.6895 122.727 -20.4466 122.727 384.347 GPRESSURE: 48752000 378.326 -7.47406 -23.0499 217.261 -149.285 116.187 -133.167 -50.9292 339.517 PRESSAVG: 48752000 24.7494 -27.9989 -57.5244 -27.9989 2.04625 36.6667 -57.5244 36.6667 6.84633 GPRESSAVG: 48752000 22.8415 -28.8792 -55.7474 -28.663 4.90139 35.8102 -56.5337 36.6739 5.39414 TIMING: 48752000 CPU: 97572.4, 0.00967456/step Wall: 97572.4, 0.00967456/step, 3.35385 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48752000 1933.8561 10593.3418 6934.0240 95.2218 -81294.5676 664.6760 0.0000 0.0000 24600.3084 -36473.1396 312.6239 -61073.4480 -36288.5499 311.7697 160.8530 189.5193 350847.2649 11.2140 11.0457 PRESSURE: 48752500 -23.7614 66.5157 35.6883 66.5157 -36.9264 -15.481 35.6883 -15.481 246.891 GPRESSURE: 48752500 22.6787 137.593 -62.8696 77.3892 11.9007 141.087 72.3286 253.79 220.491 PRESSAVG: 48752500 14.0327 -17.6302 24.7535 -17.6302 1.88416 17.9688 24.7535 17.9688 -14.6035 GPRESSAVG: 48752500 11.8082 -16.6493 26.0829 -16.2666 2.42678 18.5792 22.7692 17.4208 -12.1812 TIMING: 48752500 CPU: 97577.3, 0.0096804/step Wall: 97577.3, 0.0096804/step, 3.35453 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48752500 1970.0714 10447.5030 6849.3953 96.8277 -81320.0219 599.8518 0.0000 0.0000 24483.6530 -36872.7196 311.1414 -61356.3726 -36693.2254 312.0716 62.0676 85.0234 352335.9007 0.4378 0.6846 LDB: ============= START OF LOAD BALANCING ============== 97583.3 LDB: ============== END OF LOAD BALANCING =============== 97583.3 LDB: =============== DONE WITH MIGRATION ================ 97583.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97583.7 LDB: Largest compute 2528 load 0.043827 is 13.3% of average load 0.330369 LDB: Average compute 0.012455 is 3.8% of average load 0.330369 LDB: TIME 97583.7 LOAD: AVG 0.330369 MAX 0.358578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97583.7 LOAD: AVG 0.330369 MAX 0.358578 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97583.7 LOAD: AVG 0.330369 MAX 0.349431 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97583.7 LDB: =============== DONE WITH MIGRATION ================ 97583.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48753000 -164.266 424.767 96.423 424.767 -724.061 98.1915 96.423 98.1915 -461.581 GPRESSURE: 48753000 -220.777 379.368 26.8783 588.736 -690.539 65.8422 74.7676 84.8538 -382.286 PRESSAVG: 48753000 11.1424 47.8881 -68.034 47.8881 28.2525 11.7859 -68.034 11.7859 -24.2872 GPRESSAVG: 48753000 10.9869 46.4279 -67.2673 45.7757 27.803 10.469 -67.0354 10.5495 -25.3472 TIMING: 48753000 CPU: 97582.1, 0.00971204/step Wall: 97582.1, 0.00971204/step, 3.36414 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48753000 1897.0965 10415.7983 6930.5789 88.8806 -81168.3611 537.5649 0.0000 0.0000 24333.7362 -36964.7057 309.2363 -61298.4419 -36781.9668 310.7493 -449.9693 -431.2006 352164.0361 5.0359 4.4809 PRESSURE: 48753500 -131.867 -6.16103 -109.769 -6.16103 -200.443 179.292 -109.769 179.292 -251.322 GPRESSURE: 48753500 -88.4044 -34.6915 1.31069 118.721 -247.22 222.13 -347.472 49.8182 -227.698 PRESSAVG: 48753500 42.8336 77.1023 -14.8983 77.1023 -63.4226 -49.5868 -14.8983 -49.5868 -18.4395 GPRESSAVG: 48753500 43.5793 78.5361 -13.7002 77.5567 -63.8895 -49.4484 -14.4343 -49.6545 -17.3268 TIMING: 48753500 CPU: 97587, 0.00969984/step Wall: 97587, 0.00969983/step, 3.35857 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48753500 1935.8312 10320.2311 6856.4142 86.8996 -81019.3840 434.8795 0.0000 0.0000 24229.0782 -37156.0502 307.9063 -61385.1284 -36980.1285 309.9831 -194.5440 -187.7741 351883.9072 -13.0095 -12.5457 PRESSURE: 48754000 397.537 -88.7226 -71.4661 -88.7226 442.483 426.818 -71.4661 426.818 -264.148 GPRESSURE: 48754000 458.978 -32.4019 -122.872 -16.8714 471.398 392.093 -212.03 352.52 -322.105 PRESSAVG: 48754000 35.9414 124.29 -13.4904 124.29 -45.8592 -40.0658 -13.4904 -40.0658 8.39234 GPRESSAVG: 48754000 36.4184 123.299 -15.134 122.863 -47.438 -39.7006 -12.0785 -39.2362 7.41521 TIMING: 48754000 CPU: 97591.8, 0.00969148/step Wall: 97591.8, 0.00969148/step, 3.35433 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48754000 1921.2966 10388.8552 6953.2347 95.6025 -81353.3020 742.2984 0.0000 0.0000 24366.5779 -36885.4366 309.6536 -61252.0146 -36713.0150 310.2418 191.9574 202.7566 351104.7089 -0.5085 -1.2015 PRESSURE: 48754500 -281.38 34.6949 128.701 34.6949 176.804 41.0395 128.701 41.0395 12.8019 GPRESSURE: 48754500 -152.755 18.5103 66.5744 112.428 88.0101 -93.7101 131.375 136.129 -12.1515 PRESSAVG: 48754500 -43.5654 35.3799 -39.0272 35.3799 48.9691 1.8946 -39.0272 1.8946 -10.0102 GPRESSAVG: 48754500 -43.5019 36.1069 -38.816 35.0009 48.7773 1.61653 -37.0089 -0.816169 -7.55442 TIMING: 48754500 CPU: 97596.7, 0.00972907/step Wall: 97596.7, 0.00972907/step, 3.36599 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48754500 1921.1168 10294.7443 6851.2611 100.5084 -81414.7677 892.9930 0.0000 0.0000 24807.5547 -36546.5894 315.2576 -61354.1440 -36363.4783 311.5621 -30.5913 -25.6321 351803.4824 -1.5355 -0.7597 LDB: ============= START OF LOAD BALANCING ============== 97598.9 LDB: ============== END OF LOAD BALANCING =============== 97598.9 LDB: =============== DONE WITH MIGRATION ================ 97598.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97599.3 LDB: Largest compute 2504 load 0.045256 is 13.7% of average load 0.329224 LDB: Average compute 0.012421 is 3.8% of average load 0.329224 LDB: TIME 97599.3 LOAD: AVG 0.329224 MAX 0.352563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97599.3 LOAD: AVG 0.329224 MAX 0.352563 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97599.3 LOAD: AVG 0.329224 MAX 0.348593 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97599.3 LDB: =============== DONE WITH MIGRATION ================ 97599.3 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 452.73 -406.485 -296.825 -406.485 110.084 -48.345 -296.825 -48.345 665.429 GPRESSURE: 48755000 380.734 -299.991 -392.721 -421.339 95.2962 -84.9414 -251.508 75.4921 760.112 PRESSAVG: 48755000 20.6313 29.6362 -56.8819 29.6362 5.76638 -4.7017 -56.8819 -4.7017 5.83157 GPRESSAVG: 48755000 18.326 29.136 -57.0813 28.9175 6.97531 -5.0629 -57.4141 -3.58448 4.84987 TIMING: 48755000 CPU: 97601.6, 0.00981849/step Wall: 97601.6, 0.00981849/step, 3.39556 hours remaining, 3952.265625 MB of memory 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 1879.9639 10393.2790 6906.1104 98.4652 -81379.9653 728.0348 0.0000 0.0000 24553.6917 -36820.4203 312.0315 -61374.1120 -36634.4060 311.6895 409.4144 412.0473 350186.5442 10.7431 10.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48755000 PRESSURE: 48755500 -85.3371 -102.91 -27.8298 -102.91 -487.746 -44.8885 -27.8298 -44.8885 -609.071 GPRESSURE: 48755500 -193.628 70.7488 -65.6614 -70.8178 -408.86 -83.5754 32.1473 46.7501 -545.642 PRESSAVG: 48755500 15.6997 24.4886 -50.6867 24.4886 -12.7231 -22.6139 -50.6867 -22.6139 -21.714 GPRESSAVG: 48755500 16.2274 25.2349 -51.7927 23.8114 -12.9897 -22.7525 -48.5808 -23.3112 -22.1822 TIMING: 48755500 CPU: 97606.5, 0.00977399/step Wall: 97606.5, 0.00977399/step, 3.37881 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48755500 1945.6424 10447.6430 6884.1633 86.0314 -81107.1236 375.8968 0.0000 0.0000 24487.2372 -36880.5097 311.1870 -61367.7469 -36703.6414 311.1940 -394.0511 -382.7102 351198.8743 -6.2458 -6.3148 PRESSURE: 48756000 -308.444 213.482 328.281 213.482 -297.826 -213.988 328.281 -213.988 165.497 GPRESSURE: 48756000 -296.54 104.441 316.271 155.884 -257.967 -14.3302 298.401 -187.334 144.979 PRESSAVG: 48756000 -79.3637 -28.543 37.3676 -28.543 87.135 11.1916 37.3676 11.1916 -40.1724 GPRESSAVG: 48756000 -78.0964 -27.5573 37.3107 -28.9871 87.5491 12.564 35.2902 12.7488 -41.2134 TIMING: 48756000 CPU: 97611.3, 0.009711/step Wall: 97611.3, 0.009711/step, 3.35569 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48756000 1919.8479 10482.1540 6875.2137 80.0550 -81188.3642 646.2795 0.0000 0.0000 24393.2419 -36791.5723 309.9925 -61184.8142 -36605.9634 310.7605 -146.9243 -136.5095 351536.0566 -10.8004 -10.5869 LDB: ============= START OF LOAD BALANCING ============== 97614.5 LDB: ============== END OF LOAD BALANCING =============== 97614.5 LDB: =============== DONE WITH MIGRATION ================ 97614.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97614.9 LDB: Largest compute 98 load 0.044672 is 13.6% of average load 0.329662 LDB: Average compute 0.012398 is 3.8% of average load 0.329662 LDB: TIME 97614.9 LOAD: AVG 0.329662 MAX 0.360051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97614.9 LOAD: AVG 0.329662 MAX 0.360051 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97614.9 LOAD: AVG 0.329662 MAX 0.348183 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97614.9 LDB: =============== DONE WITH MIGRATION ================ 97614.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48756500 48.4537 143.146 92.5458 143.146 -148.105 122.394 92.5458 122.394 97.7357 GPRESSURE: 48756500 148.079 163.988 130.678 207.668 -38.3706 224.653 41.089 300.662 -24.5455 PRESSAVG: 48756500 0.785699 0.383625 7.96618 0.383625 47.4475 29.9435 7.96618 29.9435 -18.4933 GPRESSAVG: 48756500 0.26886 2.75209 7.18953 0.847435 47.3811 31.0839 6.90167 30.176 -18.3149 TIMING: 48756500 CPU: 97616.2, 0.00968373/step Wall: 97616.2, 0.00968373/step, 3.34492 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48756500 1854.6840 10353.5902 6859.1504 85.0660 -81456.4747 755.7509 0.0000 0.0000 24306.6262 -37241.6070 308.8918 -61548.2332 -37061.2587 309.8779 -0.6384 28.3878 350688.3682 9.9133 9.7784 PRESSURE: 48757000 -265.352 -13.26 406.015 -13.26 -549.21 -230.852 406.015 -230.852 285.578 GPRESSURE: 48757000 -423.263 -200.292 372.607 128.591 -452.892 -151.841 217.885 -226.046 377.418 PRESSAVG: 48757000 -39.9153 2.5178 12.1099 2.5178 48.251 -24.0021 12.1099 -24.0021 -10.2764 GPRESSAVG: 48757000 -42.4344 2.3284 14.2725 0.858061 47.5194 -24.9376 10.6923 -24.5255 -10.2948 TIMING: 48757000 CPU: 97621, 0.00969011/step Wall: 97621, 0.00969011/step, 3.34578 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48757000 1938.9595 10339.1706 6885.8887 104.2031 -81345.1891 663.4266 0.0000 0.0000 24350.7457 -37062.7949 309.4524 -61413.5405 -36881.1984 309.9577 -176.3278 -166.2456 350150.5102 -0.6469 -1.7366 PRESSURE: 48757500 286.365 24.5346 -169.164 24.5346 139.293 189.791 -169.164 189.791 -3.47831 GPRESSURE: 48757500 307.967 77.5123 -258.231 -68.727 161.203 177.393 -17.1098 3.46851 -55.9464 PRESSAVG: 48757500 12.5747 39.2654 31.1415 39.2654 25.2681 -22.8164 31.1415 -22.8164 1.77364 GPRESSAVG: 48757500 13.6846 39.7777 30.5748 38.9765 26.5299 -22.6988 31.3022 -21.7668 2.18883 TIMING: 48757500 CPU: 97625.9, 0.00966904/step Wall: 97625.9, 0.00966904/step, 3.33716 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48757500 1923.8945 10371.9502 6874.4155 85.1781 -81322.8552 617.6060 0.0000 0.0000 24276.3014 -37173.5096 308.5064 -61449.8109 -36991.6872 310.8347 140.7268 137.7411 349716.5323 13.2055 14.1344 LDB: ============= START OF LOAD BALANCING ============== 97630 LDB: ============== END OF LOAD BALANCING =============== 97630 LDB: =============== DONE WITH MIGRATION ================ 97630 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97630.4 LDB: Largest compute 2528 load 0.048591 is 14.7% of average load 0.330275 LDB: Average compute 0.012466 is 3.8% of average load 0.330275 LDB: TIME 97630.4 LOAD: AVG 0.330275 MAX 0.353732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97630.4 LOAD: AVG 0.330275 MAX 0.353732 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97630.4 LOAD: AVG 0.330275 MAX 0.34993 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97630.4 LDB: =============== DONE WITH MIGRATION ================ 97630.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48758000 -594.183 164.757 -40.9141 164.757 -76.6727 -28.4833 -40.9141 -28.4833 -104.305 GPRESSURE: 48758000 -502.904 124.315 215.597 202.017 -85.7174 -122.175 -20.2309 -4.50628 -183.493 PRESSAVG: 48758000 -42.0201 2.17856 -10.5969 2.17856 35.4576 1.81186 -10.5969 1.81186 4.32092 GPRESSAVG: 48758000 -42.0888 4.00489 -8.35709 3.43328 34.9706 1.27907 -10.062 1.47571 3.90688 TIMING: 48758000 CPU: 97630.7, 0.00973851/step Wall: 97630.7, 0.00973851/step, 3.35979 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48758000 1958.4335 10454.3594 6870.3317 98.5380 -81381.6055 713.8554 0.0000 0.0000 24561.4083 -36724.6790 312.1296 -61286.0874 -36541.3127 310.2516 -258.3871 -257.3714 351046.3951 -0.7472 -1.0704 PRESSURE: 48758500 222.351 360.764 -174.33 360.764 590.615 -5.59561 -174.33 -5.59561 -235.601 GPRESSURE: 48758500 225.933 261.937 -316.079 270.996 725.217 -123.839 34.0702 49.1071 -319.292 PRESSAVG: 48758500 3.56429 -1.914 -45.9094 -1.914 -46.4 1.99753 -45.9094 1.99753 -12.2815 GPRESSAVG: 48758500 3.47785 -3.16176 -46.3715 -0.476812 -44.9244 3.15812 -44.3114 1.30676 -11.6476 TIMING: 48758500 CPU: 97635.6, 0.00968778/step Wall: 97635.6, 0.00968778/step, 3.34094 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48758500 1887.9506 10472.2716 6911.7090 92.9371 -81152.9891 502.4966 0.0000 0.0000 24469.1165 -36816.5077 310.9567 -61285.6242 -36642.0027 311.7590 192.4550 210.6193 351850.3651 -18.3724 -17.6980 PRESSURE: 48759000 -493.298 31.6426 -91.0242 31.6426 -295.057 -274.124 -91.0242 -274.124 -260.557 GPRESSURE: 48759000 -357.144 102.348 -21.0035 32.3968 -287.358 -192.852 -153.314 -187.715 -278.405 PRESSAVG: 48759000 12.8284 -14.5507 3.15029 -14.5507 27.4159 29.1741 3.15029 29.1741 1.02609 GPRESSAVG: 48759000 13.158 -14.2719 2.46305 -12.9769 28.0553 25.862 0.163054 29.8539 0.504975 TIMING: 48759000 CPU: 97640.4, 0.00968688/step Wall: 97640.4, 0.00968688/step, 3.33928 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48759000 1899.9897 10486.3539 6921.5697 96.6604 -81334.5702 677.1576 0.0000 0.0000 24212.8677 -37039.9713 307.7003 -61252.8390 -36865.1805 310.5310 -349.6372 -307.6355 350897.9087 13.7568 13.9061 LDB: ============= START OF LOAD BALANCING ============== 97645.5 LDB: ============== END OF LOAD BALANCING =============== 97645.5 LDB: =============== DONE WITH MIGRATION ================ 97645.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97645.9 LDB: Largest compute 100 load 0.043919 is 13.3% of average load 0.330367 LDB: Average compute 0.012460 is 3.8% of average load 0.330367 LDB: TIME 97645.9 LOAD: AVG 0.330367 MAX 0.35378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97645.9 LOAD: AVG 0.330367 MAX 0.35378 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97645.9 LOAD: AVG 0.330367 MAX 0.349918 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97645.9 LDB: =============== DONE WITH MIGRATION ================ 97645.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48759500 -187.842 102.639 -438.355 102.639 272.441 26.9379 -438.355 26.9379 -310.804 GPRESSURE: 48759500 -120.304 -42.0106 -343.879 117.297 232.05 -12.3297 -337.312 47.4288 -318.789 PRESSAVG: 48759500 18.8281 -1.21257 -29.2108 -1.21257 -16.407 -23.9523 -29.2108 -23.9523 -13.204 GPRESSAVG: 48759500 17.0282 -3.27047 -27.253 -3.18757 -18.1929 -22.7018 -28.5415 -24.3107 -13.2658 TIMING: 48759500 CPU: 97645.3, 0.00972826/step Wall: 97645.3, 0.00972826/step, 3.3522 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48759500 1916.2037 10236.2445 6909.8198 88.5750 -81204.8970 458.8070 0.0000 0.0000 24492.9494 -37102.2977 311.2596 -61595.2472 -36916.1184 309.3667 -75.4013 -69.0144 350288.1358 -3.5943 -4.8102 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 352.673 -135.581 -664.912 -135.581 93.3109 -12.3403 -664.912 -12.3403 -47.0771 GPRESSURE: 48760000 441.855 -56.9035 -625.778 -76.4297 126.891 83.7567 -452.628 3.00874 -30.1532 PRESSAVG: 48760000 -16.9725 5.53975 -13.9174 5.53975 26.243 -47.5959 -13.9174 -47.5959 -11.747 GPRESSAVG: 48760000 -15.5692 7.29022 -15.3987 6.60129 27.3106 -48.4637 -12.3169 -47.4888 -11.6917 TIMING: 48760000 CPU: 97650.2, 0.00974163/step Wall: 97650.2, 0.00974163/step, 3.35545 hours remaining, 3952.265625 MB of memory 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 1927.1380 10381.5671 6861.2025 84.0733 -81698.0057 828.6097 0.0000 0.0000 24424.3614 -37191.0536 310.3880 -61615.4150 -37011.4406 309.4227 132.9691 179.5311 349285.2049 -0.8255 0.0166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48760000 PRESSURE: 48760500 54.1713 -125.684 -295.855 -125.684 74.302 194.822 -295.855 194.822 66.0486 GPRESSURE: 48760500 95.4234 -38.5177 -359.259 -182.258 112.928 287.477 -196.033 249.635 45.5752 PRESSAVG: 48760500 -49.3342 -8.9864 22.7288 -8.9864 9.43588 3.01516 22.7288 3.01516 8.46887 GPRESSAVG: 48760500 -49.4271 -9.91272 24.3634 -8.7649 7.27714 3.87264 25.2031 2.87396 6.94496 TIMING: 48760500 CPU: 97655, 0.00972618/step Wall: 97655, 0.00972619/step, 3.34878 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48760500 1852.0763 10415.2787 6901.9832 93.5282 -81358.2857 601.4970 0.0000 0.0000 24316.6872 -37177.2350 309.0196 -61493.9222 -36999.3066 308.6561 64.8406 84.6423 350391.1770 -10.4765 -11.7350 LDB: ============= START OF LOAD BALANCING ============== 97661.1 LDB: ============== END OF LOAD BALANCING =============== 97661.1 LDB: =============== DONE WITH MIGRATION ================ 97661.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97661.5 LDB: Largest compute 2615 load 0.042062 is 12.7% of average load 0.331187 LDB: Average compute 0.012422 is 3.8% of average load 0.331187 LDB: TIME 97661.5 LOAD: AVG 0.331187 MAX 0.354616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97661.5 LOAD: AVG 0.331187 MAX 0.354616 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97661.5 LOAD: AVG 0.331187 MAX 0.350836 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97661.5 LDB: =============== DONE WITH MIGRATION ================ 97661.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48761000 127.126 91.0656 -199.317 91.0656 -151.305 190.017 -199.317 190.017 7.3308 GPRESSURE: 48761000 4.27678 76.8761 -13.9481 162.715 -59.4283 209.441 -109.123 141.046 90.8595 PRESSAVG: 48761000 13.9354 11.4196 -4.8526 11.4196 -4.42415 9.77639 -4.8526 9.77639 1.85179 GPRESSAVG: 48761000 16.2066 9.02113 -4.84071 11.9445 -6.36147 9.85361 -5.41858 8.12295 1.73614 TIMING: 48761000 CPU: 97659.9, 0.00971501/step Wall: 97659.9, 0.00971501/step, 3.34358 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48761000 1841.6584 10529.7787 6912.7018 82.5263 -81207.5140 481.4473 0.0000 0.0000 24417.7673 -36941.6342 310.3042 -61359.4015 -36763.3400 310.6853 -5.6161 11.9026 349956.0489 3.7877 3.8604 PRESSURE: 48761500 277.641 -110.141 -60.8253 -110.141 -785.867 -217.625 -60.8253 -217.625 -272.825 GPRESSURE: 48761500 322.293 83.5134 43.5598 -46.6839 -655.167 -212.325 -95.4911 -94.3212 -381.663 PRESSAVG: 48761500 -66.8166 -2.09884 -37.1654 -2.09884 29.8618 18.1197 -37.1654 18.1197 2.05884 GPRESSAVG: 48761500 -64.9506 -1.88479 -36.5126 -2.49537 29.2654 17.2196 -37.0553 19.7932 2.4271 TIMING: 48761500 CPU: 97664.7, 0.00964959/step Wall: 97664.7, 0.00964959/step, 3.31973 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48761500 1898.7214 10371.6027 6875.7513 94.9051 -81473.1545 593.1866 0.0000 0.0000 24484.0100 -37154.9775 311.1460 -61638.9875 -36978.8379 310.0020 -260.3504 -238.1789 350985.2097 -11.6320 -11.0860 PRESSURE: 48762000 -310.16 -151.223 335.098 -151.223 -258.709 2.44131 335.098 2.44131 -122.526 GPRESSURE: 48762000 -332.739 -46.6624 267.151 25.5006 -148.87 76.6126 199.598 128.423 -227.345 PRESSAVG: 48762000 -125.359 -7.00622 -32.9175 -7.00622 122.683 4.37148 -32.9175 4.37148 -22.4979 GPRESSAVG: 48762000 -124.69 -7.11492 -32.7314 -8.42635 122.807 6.07515 -31.6445 3.76885 -22.942 TIMING: 48762000 CPU: 97669.5, 0.00968271/step Wall: 97669.5, 0.00968271/step, 3.32978 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48762000 1923.9941 10326.0391 6930.7292 76.7464 -81408.6069 546.0953 0.0000 0.0000 24405.3605 -37199.6424 310.1465 -61605.0028 -37024.7354 310.0854 -230.4651 -236.3179 350852.0474 -8.3916 -8.2751 PRESSURE: 48762500 -949.745 189.479 99.656 189.479 -515.033 -95.0836 99.656 -95.0836 0.675188 GPRESSURE: 48762500 -798.819 -1.60618 -23.0351 197.47 -572.54 -138.572 20.2558 -122.096 -21.8746 PRESSAVG: 48762500 0.460877 17.7389 14.3601 17.7389 -11.2963 13.2787 14.3601 13.2787 -28.1034 GPRESSAVG: 48762500 0.847234 17.4798 13.5618 15.4001 -11.0858 13.1337 12.8761 12.9121 -28.9408 TIMING: 48762500 CPU: 97674.4, 0.00969238/step Wall: 97674.4, 0.00969238/step, 3.33176 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48762500 1970.9778 10401.4071 6812.8481 77.5708 -81496.4489 625.0884 0.0000 0.0000 24305.4186 -37303.1381 308.8764 -61608.5566 -37126.3523 309.6079 -488.0341 -464.4112 352014.6682 -12.9796 -13.0598 LDB: ============= START OF LOAD BALANCING ============== 97676.6 LDB: ============== END OF LOAD BALANCING =============== 97676.6 LDB: =============== DONE WITH MIGRATION ================ 97676.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97677 LDB: Largest compute 2527 load 0.044311 is 13.4% of average load 0.329853 LDB: Average compute 0.012439 is 3.8% of average load 0.329853 LDB: TIME 97677 LOAD: AVG 0.329853 MAX 0.353862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97677 LOAD: AVG 0.329853 MAX 0.353862 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97677 LOAD: AVG 0.329853 MAX 0.348657 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97677 LDB: =============== DONE WITH MIGRATION ================ 97677 Info: useSync: 1 useProxySync: 0 PRESSURE: 48763000 366.374 -46.2599 187.06 -46.2599 169.211 115.111 187.06 115.111 312.881 GPRESSURE: 48763000 581.266 33.3242 165.214 -56.777 168.229 28.9751 65.1976 36.105 167.032 PRESSAVG: 48763000 -19.9426 15.4382 13.3403 15.4382 19.3957 27.1227 13.3403 27.1227 -19.903 GPRESSAVG: 48763000 -20.0609 16.1486 13.9156 15.4847 18.889 24.9398 12.885 25.1122 -20.087 TIMING: 48763000 CPU: 97679.2, 0.00969354/step Wall: 97679.2, 0.00969354/step, 3.33081 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48763000 1934.4289 10339.6163 6875.1487 91.1402 -81678.0225 846.8299 0.0000 0.0000 24333.9837 -37256.8748 309.2394 -61590.8585 -37084.1983 307.9236 282.8223 305.5088 350607.0949 -6.8166 -7.0863 PRESSURE: 48763500 146.502 174.067 -110.05 174.067 -168.468 -305.685 -110.05 -305.685 62.2067 GPRESSURE: 48763500 297.783 162.635 -15.7004 289.473 -134.757 -244.624 91.3394 -192.207 -11.0039 PRESSAVG: 48763500 7.33863 -17.4744 -8.45191 -17.4744 -11.2831 -51.1776 -8.45191 -51.1776 8.63537 GPRESSAVG: 48763500 6.22338 -15.8386 -8.30634 -16.2346 -10.159 -50.7844 -7.90279 -52.1831 7.84816 TIMING: 48763500 CPU: 97684.1, 0.00969616/step Wall: 97684.1, 0.00969616/step, 3.33036 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48763500 1881.0261 10292.7066 6900.9474 106.2325 -81657.3495 852.6100 0.0000 0.0000 24433.7331 -37190.0938 310.5071 -61623.8269 -37010.5767 309.5573 13.4137 50.6740 350825.4457 1.5636 1.3042 PRESSURE: 48764000 -185.044 -47.243 214.096 -47.243 -72.1075 -360.838 214.096 -360.838 -274.066 GPRESSURE: 48764000 -189.016 94.6742 289.202 134.153 1.39268 -261.839 209.019 -325.823 -254.154 PRESSAVG: 48764000 62.9682 -9.7313 -43.7465 -9.7313 13.0581 -68.1045 -43.7465 -68.1045 -11.625 GPRESSAVG: 48764000 61.9799 -9.58873 -43.1242 -9.79151 12.7684 -69.1929 -45.0799 -67.8589 -11.7971 TIMING: 48764000 CPU: 97689, 0.00973978/step Wall: 97689, 0.00973978/step, 3.34399 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48764000 1930.1798 10490.2587 6948.2980 91.1713 -81600.6216 676.0745 0.0000 0.0000 24340.2007 -37124.4386 309.3184 -61464.6393 -36944.1129 309.3236 -177.0726 -147.2591 351130.6055 21.4671 20.9837 LDB: ============= START OF LOAD BALANCING ============== 97692.1 LDB: ============== END OF LOAD BALANCING =============== 97692.1 LDB: =============== DONE WITH MIGRATION ================ 97692.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97692.5 LDB: Largest compute 2527 load 0.046468 is 14.0% of average load 0.330904 LDB: Average compute 0.012458 is 3.8% of average load 0.330904 LDB: TIME 97692.5 LOAD: AVG 0.330904 MAX 0.35391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97692.5 LOAD: AVG 0.330904 MAX 0.35391 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97692.5 LOAD: AVG 0.330904 MAX 0.350358 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97692.5 LDB: =============== DONE WITH MIGRATION ================ 97692.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48764500 -604.84 -120.298 -82.0943 -120.298 -350.248 -129.969 -82.0943 -129.969 -293.53 GPRESSURE: 48764500 -404.871 -44.343 69.5549 -332.744 -415.215 -211.154 -146.14 -227.267 -371.219 PRESSAVG: 48764500 37.646 22.775 -68.0299 22.775 -19.9394 8.88041 -68.0299 8.88041 3.2187 GPRESSAVG: 48764500 38.9658 23.4469 -67.3529 21.94 -22.916 10.0847 -68.1489 10.9849 3.62217 TIMING: 48764500 CPU: 97693.8, 0.00974983/step Wall: 97693.8, 0.00974983/step, 3.34609 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48764500 1932.8816 10430.4783 6912.1164 92.7692 -81127.8827 388.3037 0.0000 0.0000 24268.5798 -37102.7537 308.4083 -61371.3335 -36921.2648 309.5646 -416.2061 -397.1013 350332.6424 6.9751 6.5573 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 406.351 150.454 -42.8351 150.454 479.005 169.134 -42.8351 169.134 -7.22343 GPRESSURE: 48765000 410.257 82.2395 -28.9324 31.715 462.461 34.8149 -201.888 29.7274 35.8576 PRESSAVG: 48765000 -26.6776 -18.2379 39.4388 -18.2379 10.8447 14.6672 39.4388 14.6672 0.722411 GPRESSAVG: 48765000 -26.1257 -20.6885 37.6461 -17.6853 11.1401 16.7085 41.2199 14.3377 -0.495191 TIMING: 48765000 CPU: 97698.7, 0.00969596/step Wall: 97698.7, 0.00969596/step, 3.32625 hours remaining, 3952.265625 MB of memory 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 1953.1157 10458.7739 6865.9657 82.4926 -81471.0802 656.0958 0.0000 0.0000 24287.7055 -37166.9309 308.6513 -61454.6364 -36996.2389 309.6669 292.7110 302.8585 350319.2919 -5.0368 -5.1603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48765000 PRESSURE: 48765500 -208.925 209.708 -80.1686 209.708 -197.642 87.4387 -80.1686 87.4387 -233.564 GPRESSURE: 48765500 -149.365 124.729 -152.164 230.935 -60.8591 213.829 159.651 -68.1459 -401.519 PRESSAVG: 48765500 22.208 -24.277 66.3939 -24.277 -54.69 64.4778 66.3939 64.4778 6.49096 GPRESSAVG: 48765500 19.9824 -22.1638 66.9398 -23.6826 -52.3381 63.1673 66.4151 64.139 6.31946 TIMING: 48765500 CPU: 97703.5, 0.00964369/step Wall: 97703.5, 0.00964369/step, 3.30698 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48765500 1914.8435 10436.2149 6887.6240 92.0171 -81797.5199 732.6231 0.0000 0.0000 24300.3992 -37433.7981 308.8126 -61734.1972 -37252.1263 309.6758 -213.3772 -203.9142 350111.4356 -8.6637 -8.6787 LDB: ============= START OF LOAD BALANCING ============== 97707.6 LDB: ============== END OF LOAD BALANCING =============== 97707.6 LDB: =============== DONE WITH MIGRATION ================ 97707.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97708 LDB: Largest compute 2528 load 0.045047 is 13.6% of average load 0.331690 LDB: Average compute 0.012474 is 3.8% of average load 0.331690 LDB: TIME 97708 LOAD: AVG 0.33169 MAX 0.359453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97708 LOAD: AVG 0.33169 MAX 0.359453 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97708 LOAD: AVG 0.33169 MAX 0.35063 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97708 LDB: =============== DONE WITH MIGRATION ================ 97708 Info: useSync: 1 useProxySync: 0 PRESSURE: 48766000 280.979 92.5893 -279.286 92.5893 275.331 314.194 -279.286 314.194 -145.168 GPRESSURE: 48766000 250.51 25.5329 -431.509 -145.087 292.878 165.477 -213.993 210.173 -87.6362 PRESSAVG: 48766000 -3.07487 -23.8836 -73.2248 -23.8836 0.51025 -4.57424 -73.2248 -4.57424 9.20935 GPRESSAVG: 48766000 -4.15067 -23.6629 -74.19 -24.1094 0.133536 -3.57363 -72.8847 -4.61107 9.80348 TIMING: 48766000 CPU: 97708.4, 0.00974385/step Wall: 97708.4, 0.00974385/step, 3.33998 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48766000 1907.8366 10474.4134 6839.7846 92.9418 -81696.0576 794.3382 0.0000 0.0000 24461.9828 -37124.7602 310.8661 -61586.7430 -36945.5680 308.3095 137.0474 151.9173 350485.3431 2.2149 1.9288 PRESSURE: 48766500 -81.5618 -70.1705 -247.8 -70.1705 204.564 -48.2821 -247.8 -48.2821 368.054 GPRESSURE: 48766500 -83.6206 74.3442 -130.245 -75.0638 157.77 -3.37286 -221.488 -113.81 493.106 PRESSAVG: 48766500 -58.0373 36.8536 1.85812 36.8536 -2.98886 -51.5279 1.85812 -51.5279 0.174171 GPRESSAVG: 48766500 -57.1292 38.4422 2.67013 37.2675 -3.38173 -51.1031 1.65482 -51.495 -0.534933 TIMING: 48766500 CPU: 97713.3, 0.00976806/step Wall: 97713.3, 0.00976806/step, 3.34692 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48766500 1867.5154 10387.6391 6895.6899 78.9012 -81368.3176 721.7623 0.0000 0.0000 24323.5281 -37093.2817 309.1066 -61416.8098 -36911.7921 309.3124 163.6856 189.0850 351175.4157 -20.2840 -20.3486 PRESSURE: 48767000 114.628 -45.8389 131.844 -45.8389 -269.933 79.8497 131.844 79.8497 144.264 GPRESSURE: 48767000 140.167 -280.829 133.835 -55.4474 -355.664 119.061 -67.9262 29.3155 212.216 PRESSAVG: 48767000 61.966 56.8752 18.0149 56.8752 -27.6113 -68.9012 18.0149 -68.9012 2.46813 GPRESSAVG: 48767000 61.2414 57.5312 19.3656 57.686 -24.5307 -68.5728 17.1231 -68.4755 2.66189 TIMING: 48767000 CPU: 97718.1, 0.00974338/step Wall: 97718.1, 0.00974338/step, 3.33711 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48767000 1842.0839 10549.4872 6904.5753 82.9124 -81181.1393 460.7817 0.0000 0.0000 24381.4451 -36959.8535 309.8426 -61341.2987 -36784.5348 309.7383 -3.6803 -1.0938 351829.7258 12.2743 13.1242 LDB: ============= START OF LOAD BALANCING ============== 97723.2 LDB: ============== END OF LOAD BALANCING =============== 97723.2 LDB: =============== DONE WITH MIGRATION ================ 97723.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97723.6 LDB: Largest compute 142 load 0.043443 is 13.2% of average load 0.328932 LDB: Average compute 0.012435 is 3.8% of average load 0.328932 LDB: TIME 97723.6 LOAD: AVG 0.328932 MAX 0.35918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97723.6 LOAD: AVG 0.328932 MAX 0.35918 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97723.6 LOAD: AVG 0.328932 MAX 0.348289 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97723.6 LDB: =============== DONE WITH MIGRATION ================ 97723.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48767500 285.573 -186.745 4.09449 -186.745 76.4434 -7.56507 4.09449 -7.56507 49.8467 GPRESSURE: 48767500 356.316 -217.881 -41.2643 -314.641 -40.2384 -146.378 -54.8951 -15.4916 112.095 PRESSAVG: 48767500 9.09605 -21.0921 32.1105 -21.0921 -17.3188 10.9579 32.1105 10.9579 14.7891 GPRESSAVG: 48767500 9.1898 -20.8782 33.212 -22.4023 -17.4421 10.9711 32.8206 11.1452 14.6549 TIMING: 48767500 CPU: 97723, 0.00977675/step Wall: 97723, 0.00977675/step, 3.34718 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48767500 1906.8019 10296.0218 6947.2200 95.9453 -81240.0221 726.8953 0.0000 0.0000 24704.9400 -36562.1978 313.9536 -61267.1379 -36383.2227 310.5414 137.2877 142.7241 351681.1130 2.1888 2.1342 PRESSURE: 48768000 481.311 166.176 613.219 166.176 -215.729 21.3784 613.219 21.3784 -234.732 GPRESSURE: 48768000 559.353 188.329 666.083 115.735 -184.904 -183.665 400.907 -138.277 -322.606 PRESSAVG: 48768000 -5.53642 -20.9267 18.9691 -20.9267 35.5293 25.7577 18.9691 25.7577 -14.8365 GPRESSAVG: 48768000 -5.40937 -22.1089 18.884 -18.5943 36.053 27.2853 21.7694 27.0025 -17.548 TIMING: 48768000 CPU: 97727.9, 0.00969808/step Wall: 97727.9, 0.00969808/step, 3.3189 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48768000 1919.3599 10463.7182 6911.2728 93.0583 -81499.2026 709.6796 0.0000 0.0000 24361.2167 -37040.8969 309.5855 -61402.1136 -36860.6336 310.1743 10.2835 17.2809 350282.8760 5.0521 4.3652 PRESSURE: 48768500 -481.81 187.066 278.25 187.066 165.625 -181.186 278.25 -181.186 -9.00865 GPRESSURE: 48768500 -404.31 12.7483 176.848 401.117 156.467 -230.779 53.2282 -275.646 9.66571 PRESSAVG: 48768500 55.8718 38.3758 -25.3396 38.3758 -20.6918 -28.6306 -25.3396 -28.6306 9.04995 GPRESSAVG: 48768500 55.8136 38.9722 -24.94 37.0773 -22.0039 -30.769 -25.8069 -26.6523 10.4809 TIMING: 48768500 CPU: 97732.7, 0.00973861/step Wall: 97732.7, 0.00973861/step, 3.33142 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48768500 1910.0982 10471.8081 6901.3276 95.9722 -81259.2950 530.7510 0.0000 0.0000 24260.5080 -37088.8299 308.3057 -61349.3379 -36917.4359 308.8354 -108.3978 -79.3925 351994.6380 14.7433 14.7636 LDB: ============= START OF LOAD BALANCING ============== 97738.8 LDB: ============== END OF LOAD BALANCING =============== 97738.8 LDB: =============== DONE WITH MIGRATION ================ 97738.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97739.2 LDB: Largest compute 142 load 0.042507 is 12.9% of average load 0.328244 LDB: Average compute 0.012400 is 3.8% of average load 0.328244 LDB: TIME 97739.2 LOAD: AVG 0.328244 MAX 0.354413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97739.2 LOAD: AVG 0.328244 MAX 0.354413 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97739.2 LOAD: AVG 0.328244 MAX 0.347264 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97739.2 LDB: =============== DONE WITH MIGRATION ================ 97739.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48769000 -57.007 128.023 -679.178 128.023 -150.451 -200.771 -679.178 -200.771 22.6868 GPRESSURE: 48769000 -50.3179 288.181 -599.309 118.996 -173.971 -241.287 -557.898 -260.941 85.4838 PRESSAVG: 48769000 -87.9902 66.5591 -41.422 66.5591 41.046 -36.3031 -41.422 -36.3031 -6.55996 GPRESSAVG: 48769000 -88.1477 66.0195 -43.6186 66.6599 41.9639 -36.1679 -41.5673 -35.7422 -6.92165 TIMING: 48769000 CPU: 97737.6, 0.00968533/step Wall: 97737.6, 0.00968533/step, 3.31184 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48769000 1930.9556 10399.3575 6880.0735 90.7242 -81258.6063 708.6679 0.0000 0.0000 24074.2448 -37174.5829 305.9386 -61248.8277 -36988.9037 309.3741 -61.5903 -46.2683 351874.4591 -17.8347 -17.7018 PRESSURE: 48769500 -124.481 88.5107 -191.09 88.5107 86.2974 78.1903 -191.09 78.1903 334.766 GPRESSURE: 48769500 -32.7336 93.8364 -312.279 179.052 69.5 -28.3145 -48.3352 49.0844 320.29 PRESSAVG: 48769500 -67.5064 0.312251 69.9669 0.312251 45.6989 -47.2363 69.9669 -47.2363 -15.9511 GPRESSAVG: 48769500 -67.6413 1.57252 69.1391 -0.435664 43.7385 -47.9183 67.6979 -47.8556 -15.8109 TIMING: 48769500 CPU: 97742.4, 0.00967522/step Wall: 97742.4, 0.00967522/step, 3.30704 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48769500 1947.5476 10441.3667 6896.5734 87.7364 -81426.3616 789.2399 0.0000 0.0000 24469.4640 -36794.4336 310.9611 -61263.8975 -36612.4555 309.2973 98.8608 119.0188 350413.7323 -12.5862 -13.2379 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 244.874 220.272 -236.335 220.272 -62.6721 -123.678 -236.335 -123.678 187.768 GPRESSURE: 48770000 256.26 96.3559 -143.465 235.876 28.692 -42.6914 -312.247 -99.5435 165.998 PRESSAVG: 48770000 49.456 66.3162 0.67806 66.3162 -36.0802 -51.6514 0.67806 -51.6514 0.646927 GPRESSAVG: 48770000 48.9771 65.3339 3.12138 67.8201 -39.0386 -48.9451 0.499656 -52.6981 0.665095 TIMING: 48770000 CPU: 97747.4, 0.00992776/step Wall: 97747.4, 0.00992776/step, 3.39199 hours remaining, 3952.265625 MB of memory 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 1917.7494 10476.3282 6876.0532 94.3627 -81383.8477 616.0435 0.0000 0.0000 24406.0493 -36997.2614 310.1553 -61403.3107 -36815.2143 310.1968 123.3232 150.3167 350097.9254 4.6742 3.5345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48770000 PRESSURE: 48770500 -91.4957 -35.9466 10.423 -35.9466 -421.607 145.8 10.423 145.8 -539.202 GPRESSURE: 48770500 -27.6309 -56.7385 -69.428 12.6653 -486.054 354.064 13.2148 -157.737 -494.795 PRESSAVG: 48770500 37.5532 -3.47377 -84.6471 -3.47377 -6.06308 -17.79 -84.6471 -17.79 -20.902 GPRESSAVG: 48770500 36.8943 -2.5624 -83.8939 -4.85852 -4.33176 -18.005 -83.2145 -18.1491 -19.5152 TIMING: 48770500 CPU: 97752.2, 0.00963032/step Wall: 97752.2, 0.00963032/step, 3.28902 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48770500 1913.4710 10430.0068 6946.6581 102.5456 -81261.0514 714.9108 0.0000 0.0000 24293.4806 -36859.9784 308.7247 -61153.4591 -36669.1085 310.2325 -350.7685 -336.1602 351249.5360 3.5294 4.3491 LDB: ============= START OF LOAD BALANCING ============== 97754.4 LDB: ============== END OF LOAD BALANCING =============== 97754.4 LDB: =============== DONE WITH MIGRATION ================ 97754.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97754.8 LDB: Largest compute 2548 load 0.042565 is 13.0% of average load 0.328393 LDB: Average compute 0.012405 is 3.8% of average load 0.328393 LDB: TIME 97754.8 LOAD: AVG 0.328393 MAX 0.35289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97754.8 LOAD: AVG 0.328393 MAX 0.35289 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97754.8 LOAD: AVG 0.328393 MAX 0.347462 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97754.8 LDB: =============== DONE WITH MIGRATION ================ 97754.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48771000 316.682 157.999 -207.643 157.999 288.247 -220.122 -207.643 -220.122 -653.859 GPRESSURE: 48771000 375.154 69.4316 -139.761 51.8373 224.748 -350.951 -193.357 -31.0164 -581.229 PRESSAVG: 48771000 72.2987 71.4574 -49.1023 71.4574 -56.7772 -4.59693 -49.1023 -4.59693 0.0852124 GPRESSAVG: 48771000 73.8094 70.8712 -48.326 70.8676 -57.6353 -5.58738 -51.5385 -4.839 -0.270465 TIMING: 48771000 CPU: 97757.1, 0.00972227/step Wall: 97757.1, 0.00972227/step, 3.31907 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48771000 1901.8774 10513.8880 6906.0667 91.3869 -81549.3243 572.6708 0.0000 0.0000 24550.3185 -37013.1159 311.9886 -61563.4344 -36827.5982 310.4563 -16.3099 6.2244 350927.4874 5.2023 5.3012 PRESSURE: 48771500 534.21 273.55 -17.4863 273.55 505.304 26.4818 -17.4863 26.4818 193.901 GPRESSURE: 48771500 457.314 194.312 23.9464 261.441 458.934 -89.6568 36.7101 179.34 375.915 PRESSAVG: 48771500 50.4695 -3.21261 -32.6642 -3.21261 -53.3167 -25.6658 -32.6642 -25.6658 -28.3949 GPRESSAVG: 48771500 51.1674 -1.66121 -32.5263 -3.45082 -54.272 -25.5957 -32.2787 -24.7481 -29.0505 TIMING: 48771500 CPU: 97761.9, 0.00969418/step Wall: 97761.9, 0.00969418/step, 3.30814 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48771500 1918.6495 10386.0102 6836.0565 73.5012 -81766.9094 808.8833 0.0000 0.0000 24312.2470 -37431.5617 308.9632 -61743.8087 -37248.3391 309.9526 411.1384 430.7209 349887.4038 -10.4140 -10.7184 PRESSURE: 48772000 -312.574 46.5214 -7.0471 46.5214 249.273 63.7765 -7.0471 63.7766 149.87 GPRESSURE: 48772000 -330.123 46.2286 40.5353 -65.1009 276.562 109.162 193.97 -48.203 232.551 PRESSAVG: 48772000 -20.6006 -22.8562 6.77938 -22.8562 41.6213 3.33439 6.77938 3.33439 3.88166 GPRESSAVG: 48772000 -22.0218 -23.0004 7.14541 -20.7449 41.8765 5.4841 7.34153 3.01181 5.05527 TIMING: 48772000 CPU: 97766.8, 0.00972102/step Wall: 97766.8, 0.00972102/step, 3.31595 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48772000 1891.8813 10599.2582 6873.6939 96.5708 -81632.0171 814.8858 0.0000 0.0000 24353.6583 -37002.0687 309.4895 -61355.7270 -36819.4909 309.6622 28.8564 59.6635 351352.5777 8.3008 8.3033 LDB: ============= START OF LOAD BALANCING ============== 97769.9 LDB: ============== END OF LOAD BALANCING =============== 97769.9 LDB: =============== DONE WITH MIGRATION ================ 97769.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97770.3 LDB: Largest compute 98 load 0.043144 is 13.2% of average load 0.327867 LDB: Average compute 0.012409 is 3.8% of average load 0.327867 LDB: TIME 97770.3 LOAD: AVG 0.327867 MAX 0.357014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97770.3 LOAD: AVG 0.327867 MAX 0.357014 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97770.3 LOAD: AVG 0.327867 MAX 0.346827 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97770.3 LDB: =============== DONE WITH MIGRATION ================ 97770.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48772500 338.04 57.6665 27.3938 57.6665 76.2431 -282.336 27.3938 -282.336 -146.957 GPRESSURE: 48772500 273.676 47.8944 49.0937 12.5925 82.1542 -259.26 -149.534 -45.6746 -26.9627 PRESSAVG: 48772500 -7.30884 -30.2121 7.16746 -30.2121 4.61691 -28.7505 7.16746 -28.7505 -0.0130562 GPRESSAVG: 48772500 -8.0048 -29.3554 7.19662 -31.36 4.21528 -28.9193 7.27752 -28.0044 0.140995 TIMING: 48772500 CPU: 97771.6, 0.00975365/step Wall: 97771.6, 0.00975365/step, 3.32572 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48772500 1944.2894 10594.4004 6897.7769 96.2587 -81547.8876 590.8176 0.0000 0.0000 24322.8720 -37101.4726 309.0982 -61424.3446 -36932.5424 310.1280 89.1089 109.6225 348552.8442 -0.9017 -1.2162 PRESSURE: 48773000 -164.574 6.57966 14.8017 6.57966 -113.531 286.18 14.8017 286.18 26.725 GPRESSURE: 48773000 -317.352 96.8706 89.3215 56.5951 -20.1726 112.86 -269.893 72.9321 120.554 PRESSAVG: 48773000 -27.7369 2.65147 -1.33708 2.65147 -51.9148 -26.6477 -1.33708 -26.6477 19.6873 GPRESSAVG: 48773000 -28.0523 0.577813 -0.269631 1.96374 -49.7431 -28.6616 -1.57706 -27.1664 20.6965 TIMING: 48773000 CPU: 97776.5, 0.00967299/step Wall: 97776.5, 0.00967299/step, 3.29688 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48773000 1923.9483 10435.1549 6877.7702 86.3746 -81176.6857 610.1588 0.0000 0.0000 24479.5263 -36763.7527 311.0890 -61243.2790 -36575.5856 310.5144 -83.7934 -72.3237 351458.4268 -19.9881 -19.0330 PRESSURE: 48773500 317.26 -159.712 -11.1335 -159.712 393.969 -42.4224 -11.1335 -42.4224 477.529 GPRESSURE: 48773500 211.962 -365.938 -92.4871 9.42086 512.754 -201.737 161.806 -134.173 470.17 PRESSAVG: 48773500 33.6481 -10.6425 19.4485 -10.6425 -6.57294 24.7858 19.4485 24.7858 44.0274 GPRESSAVG: 48773500 34.6459 -10.8931 18.5024 -9.99251 -5.21136 24.8584 19.2767 25.5773 44.3158 TIMING: 48773500 CPU: 97781.3, 0.00970858/step Wall: 97781.3, 0.00970858/step, 3.30766 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48773500 1921.0980 10347.3810 6899.5260 77.7753 -81756.5947 800.3547 0.0000 0.0000 24386.0727 -37324.3868 309.9014 -61710.4596 -37151.5803 310.4487 396.2529 398.2953 350616.0844 23.7009 24.5835 LDB: ============= START OF LOAD BALANCING ============== 97785.5 LDB: ============== END OF LOAD BALANCING =============== 97785.5 LDB: =============== DONE WITH MIGRATION ================ 97785.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97785.8 LDB: Largest compute 2548 load 0.044251 is 13.4% of average load 0.330970 LDB: Average compute 0.012511 is 3.8% of average load 0.330970 LDB: TIME 97785.8 LOAD: AVG 0.33097 MAX 0.358809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97785.8 LOAD: AVG 0.33097 MAX 0.358809 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97785.8 LOAD: AVG 0.33097 MAX 0.35041 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97785.9 LDB: =============== DONE WITH MIGRATION ================ 97785.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48774000 -136.587 -185.539 -7.01959 -185.539 395.995 -164.802 -7.01959 -164.802 -20.3945 GPRESSURE: 48774000 -183.254 7.57926 162.495 -186.418 498.593 -276.393 -127.467 -131.673 26.1535 PRESSAVG: 48774000 23.5047 -52.8475 8.69796 -52.8475 57.1396 -34.3812 8.69796 -34.3812 -5.54243 GPRESSAVG: 48774000 22.9405 -52.7048 9.53114 -54.0246 55.7469 -33.7632 9.78392 -33.9024 -6.64693 TIMING: 48774000 CPU: 97786.2, 0.0096884/step Wall: 97786.2, 0.0096884/step, 3.29944 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48774000 1855.3107 10384.0585 6928.0370 89.1347 -81127.3607 375.5110 0.0000 0.0000 24344.4422 -37150.8666 309.3723 -61495.3088 -36964.8105 309.8240 79.6712 113.8309 350740.1113 25.0340 24.0135 PRESSURE: 48774500 -713.113 -220.806 66.9371 -220.806 -452.793 -161.727 66.9371 -161.727 -404.017 GPRESSURE: 48774500 -749.405 -228.112 93.9325 -337.585 -319.043 -77.6506 109.268 -77.1799 -463.694 PRESSAVG: 48774500 -39.2062 38.926 23.7694 38.926 40.1335 20.4111 23.7694 20.4111 12.1152 GPRESSAVG: 48774500 -38.7393 40.006 24.92 40.5304 40.6755 20.4056 25.0704 19.7837 12.1895 TIMING: 48774500 CPU: 97791, 0.00971471/step Wall: 97791, 0.00971471/step, 3.30705 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48774500 1933.5886 10508.6909 6907.3511 104.7456 -81160.2688 321.7165 0.0000 0.0000 24414.0661 -36970.1100 310.2571 -61384.1761 -36793.5012 310.1295 -523.3074 -510.7141 350082.5500 4.3475 4.7086 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 -573.631 -61.575 44.7825 -61.575 -216.677 -240.966 44.7825 -240.966 -504.396 GPRESSURE: 48775000 -536.451 -59.7097 199.248 -85.9899 -217.419 -226.994 151.43 -171.85 -405.186 PRESSAVG: 48775000 24.1674 23.0729 22.4449 23.0729 -6.09161 10.7506 22.4449 10.7506 15.2632 GPRESSAVG: 48775000 21.4912 19.9794 20.135 22.3264 -4.32723 10.1169 24.6478 11.3331 16.715 TIMING: 48775000 CPU: 97795.9, 0.00983326/step Wall: 97795.9, 0.00983326/step, 3.34604 hours remaining, 3952.265625 MB of memory 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 1868.4801 10357.8203 6912.2405 83.9058 -81387.0706 650.0574 0.0000 0.0000 24413.3353 -37101.2312 310.2478 -61514.5666 -36916.4810 309.6302 -431.5683 -386.3522 349849.0537 11.1130 11.2930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48775000 LDB: ============= START OF LOAD BALANCING ============== 97801 LDB: ============== END OF LOAD BALANCING =============== 97801 LDB: =============== DONE WITH MIGRATION ================ 97801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97801.4 LDB: Largest compute 2527 load 0.043910 is 13.3% of average load 0.330975 LDB: Average compute 0.012483 is 3.8% of average load 0.330975 LDB: TIME 97801.4 LOAD: AVG 0.330975 MAX 0.354794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97801.4 LOAD: AVG 0.330975 MAX 0.354794 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97801.4 LOAD: AVG 0.330975 MAX 0.3501 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97801.4 LDB: =============== DONE WITH MIGRATION ================ 97801.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48775500 -95.0509 94.7788 325.826 94.7788 -312.591 95.3179 325.826 95.3179 -214.677 GPRESSURE: 48775500 -177.031 -75.2098 235.487 122.649 -140.498 16.5229 359.171 172.961 -213.603 PRESSAVG: 48775500 -11.0519 -36.3638 -12.0068 -36.3638 -17.6712 56.5091 -12.0068 56.5091 9.92675 GPRESSAVG: 48775500 -11.2956 -36.393 -11.2028 -35.757 -18.2407 58.7115 -13.0626 57.6511 8.67448 TIMING: 48775500 CPU: 97800.8, 0.00975353/step Wall: 97800.8, 0.00975353/step, 3.31755 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48775500 1922.5923 10312.7456 6902.4526 96.4857 -81242.2417 563.1777 0.0000 0.0000 24257.7661 -37187.0217 308.2708 -61444.7877 -37005.7304 309.6491 -207.4395 -177.0439 350569.3384 -6.2654 -6.9540 PRESSURE: 48776000 -125.261 282.656 -227.403 282.656 -125.722 113.407 -227.403 113.407 -222.313 GPRESSURE: 48776000 -83.1519 142.494 -198.979 411.018 -74.1924 73.8751 -89.2667 359.848 -271.657 PRESSAVG: 48776000 42.234 -17.1763 -4.88553 -17.1763 -35.7153 37.6512 -4.88553 37.6512 8.92242 GPRESSAVG: 48776000 41.6795 -16.0035 -6.59609 -13.9509 -37.0146 39.1156 -5.13402 37.3865 7.95471 TIMING: 48776000 CPU: 97805.7, 0.0096586/step Wall: 97805.7, 0.0096586/step, 3.28393 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48776000 1902.0903 10453.5376 6853.0136 84.6529 -81441.1242 635.2523 0.0000 0.0000 24465.5952 -37046.9823 310.9120 -61512.5775 -36862.4865 310.2486 -157.7655 -143.0003 349408.2144 5.1470 4.2065 PRESSURE: 48776500 64.3773 -180.837 20.9893 -180.837 -169.043 -180.141 20.9893 -180.141 469.489 GPRESSURE: 48776500 162.464 -183.412 -51.9577 -270.971 -137.425 -234.457 23.6396 -161.707 446.092 PRESSAVG: 48776500 -9.22539 13.3092 -17.8993 13.3092 -23.3064 -3.68911 -17.8993 -3.68911 0.683045 GPRESSAVG: 48776500 -11.1977 12.5981 -17.908 12.5695 -24.2972 -6.48265 -15.4238 -1.87732 1.81955 TIMING: 48776500 CPU: 97810.5, 0.00969162/step Wall: 97810.5, 0.00969162/step, 3.29381 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48776500 1863.5462 10503.5129 6873.6957 87.2638 -81454.9165 673.0207 0.0000 0.0000 24414.2682 -37039.6090 310.2597 -61453.8772 -36862.8348 310.2972 121.6080 157.0435 350079.2673 -10.6163 -11.2251 LDB: ============= START OF LOAD BALANCING ============== 97816.6 LDB: ============== END OF LOAD BALANCING =============== 97816.6 LDB: =============== DONE WITH MIGRATION ================ 97816.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97817 LDB: Largest compute 2527 load 0.042096 is 12.7% of average load 0.331837 LDB: Average compute 0.012471 is 3.8% of average load 0.331837 LDB: TIME 97817 LOAD: AVG 0.331837 MAX 0.357538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97817 LOAD: AVG 0.331837 MAX 0.357538 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97817 LOAD: AVG 0.331837 MAX 0.351401 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97817 LDB: =============== DONE WITH MIGRATION ================ 97817 Info: useSync: 1 useProxySync: 0 PRESSURE: 48777000 -335.557 293.502 -251.632 293.502 -154.551 46.6879 -251.632 46.6879 -371.465 GPRESSURE: 48777000 -454.45 435.166 -226.512 138.911 -153.76 157.851 -102.345 -24.9765 -176.968 PRESSAVG: 48777000 67.5751 -5.21236 -34.4261 -5.21236 -40.7719 -18.4531 -34.4261 -18.4531 23.3831 GPRESSAVG: 48777000 67.7514 -2.85103 -32.9431 -4.33894 -41.0304 -16.8216 -33.891 -17.7795 22.2839 TIMING: 48777000 CPU: 97815.4, 0.00979591/step Wall: 97815.4, 0.00979591/step, 3.32789 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48777000 1877.2583 10443.6767 6867.3774 91.0279 -81417.3623 669.5542 0.0000 0.0000 24146.7304 -37321.7373 306.8598 -61468.4678 -37152.6664 309.8590 -287.1909 -261.7257 350234.6732 16.7288 16.3350 PRESSURE: 48777500 -244.959 -115.16 303.419 -115.16 -31.6035 96.3523 303.419 96.3523 -262.839 GPRESSURE: 48777500 -54.6892 -182.196 150.44 -118.106 -147.541 29.3795 191.37 211.124 -289.238 PRESSAVG: 48777500 18.0574 -38.6914 18.651 -38.6914 -22.4934 -13.142 18.651 -13.142 6.93144 GPRESSAVG: 48777500 18.3789 -39.0116 16.3655 -38.6458 -23.6938 -14.8005 18.6167 -14.3379 8.47114 TIMING: 48777500 CPU: 97820.3, 0.00972991/step Wall: 97820.3, 0.00972991/step, 3.30411 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48777500 1898.2308 10349.1139 6928.7588 78.6426 -81409.3403 571.4025 0.0000 0.0000 24482.1451 -37101.0464 311.1223 -61583.1915 -36921.1704 310.0204 -179.8005 -163.8226 351186.2674 0.8318 1.0521 PRESSURE: 48778000 265.612 -522.888 159.58 -522.888 -486.17 0.415227 159.58 0.415226 144.774 GPRESSURE: 48778000 200.314 -455.655 205.423 -520.481 -382.656 42.772 91.1878 32.0999 64.0544 PRESSAVG: 48778000 50.9562 -21.9893 10.6795 -21.9893 -43.8843 27.0574 10.6795 27.0574 -31.6197 GPRESSAVG: 48778000 50.6633 -21.12 11.262 -20.1806 -43.1287 27.859 10.3644 26.3704 -29.4138 TIMING: 48778000 CPU: 97825.1, 0.00968844/step Wall: 97825.1, 0.00968844/step, 3.28869 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48778000 1906.1354 10364.0862 6960.2128 86.2974 -81140.6003 534.7495 0.0000 0.0000 24371.0482 -36918.0709 309.7105 -61289.1190 -36749.8943 309.7809 -25.2615 -39.4293 350852.5606 -8.1826 -7.2931 PRESSURE: 48778500 526.569 80.6798 -221.886 80.6798 -314.97 184.819 -221.886 184.819 168.299 GPRESSURE: 48778500 495.61 66.0277 -184.031 -15.1821 -277.921 36.2768 -133.28 89.2008 218.393 PRESSAVG: 48778500 89.427 -33.776 -26.0444 -33.776 -85.2784 -23.7599 -26.0444 -23.7599 -1.47003 GPRESSAVG: 48778500 89.0318 -34.1968 -25.9714 -33.5878 -84.255 -25.2906 -26.4702 -22.2964 -2.25231 TIMING: 48778500 CPU: 97830, 0.00976656/step Wall: 97830, 0.00976656/step, 3.31385 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48778500 1932.6235 10555.1089 6889.2813 102.2493 -81416.6261 587.5930 0.0000 0.0000 24306.2786 -37043.4916 308.8874 -61349.7702 -36869.2739 310.9402 126.6327 145.3608 349865.5240 0.8928 0.8415 LDB: ============= START OF LOAD BALANCING ============== 97832.2 LDB: ============== END OF LOAD BALANCING =============== 97832.2 LDB: =============== DONE WITH MIGRATION ================ 97832.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97832.6 LDB: Largest compute 132 load 0.041963 is 12.7% of average load 0.330594 LDB: Average compute 0.012433 is 3.8% of average load 0.330594 LDB: TIME 97832.6 LOAD: AVG 0.330594 MAX 0.358403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97832.6 LOAD: AVG 0.330594 MAX 0.358403 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97832.6 LOAD: AVG 0.330594 MAX 0.350201 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97832.6 LDB: =============== DONE WITH MIGRATION ================ 97832.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48779000 386.178 -155.142 396.336 -155.142 295.068 323.977 396.336 323.977 737.83 GPRESSURE: 48779000 410.011 -150.982 265.395 -171.44 345.347 311.218 432.224 418.153 707.085 PRESSAVG: 48779000 66.5135 -66.582 27.2244 -66.582 -0.506758 9.90277 27.2244 9.90277 -7.5176 GPRESSAVG: 48779000 66.5655 -68.5821 27.0667 -66.2811 -1.25323 11.1845 25.3383 11.0615 -5.68678 TIMING: 48779000 CPU: 97834.9, 0.00977512/step Wall: 97834.9, 0.00977512/step, 3.31539 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48779000 1892.9846 10390.2878 6840.6633 79.5877 -81321.1281 734.7211 0.0000 0.0000 24363.8340 -37019.0496 309.6188 -61382.8836 -36825.1680 310.9360 473.0253 487.4807 350156.1720 19.4964 19.8752 PRESSURE: 48779500 85.2037 -150.404 39.6177 -150.404 -264.553 110.814 39.6177 110.814 -169.837 GPRESSURE: 48779500 100.321 16.1425 49.7929 -293.68 -253.614 120.038 68.1648 273.753 -180.002 PRESSAVG: 48779500 59.7877 -12.0463 -6.37719 -12.0463 -82.5709 42.2998 -6.37719 42.2998 -6.16538 GPRESSAVG: 48779500 60.3942 -13.3739 -6.89568 -15.0288 -82.3667 41.8472 -5.12721 43.6842 -7.57447 TIMING: 48779500 CPU: 97839.8, 0.00975732/step Wall: 97839.8, 0.00975732/step, 3.308 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48779500 1939.1844 10433.0423 6862.4985 83.1237 -81411.0662 467.2316 0.0000 0.0000 24479.7286 -37146.2571 311.0916 -61625.9856 -36964.9975 310.3403 -116.3956 -111.0980 350237.8256 -9.6495 -9.8490 PRESSURE: 48780000 132.346 -13.9905 -286.793 -13.9905 -49.1841 368.521 -286.793 368.521 379.857 GPRESSURE: 48780000 177.798 168.64 -189.235 -222.533 -125.686 505.397 -203.639 478.268 495.07 PRESSAVG: 48780000 49.3567 21.0792 21.1576 21.0792 -13.9945 40.4862 21.1576 40.4862 8.6116 GPRESSAVG: 48780000 49.8793 22.2409 21.4237 21.6025 -13.7679 37.6523 21.5111 40.4421 8.35366 TIMING: 48780000 CPU: 97844.6, 0.00965826/step Wall: 97844.6, 0.00965826/step, 3.27308 hours remaining, 3952.265625 MB of memory 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 1886.7819 10408.9108 6880.9339 80.1913 -81388.7894 559.2448 0.0000 0.0000 24521.5965 -37051.1302 311.6236 -61572.7267 -36878.3566 309.6311 154.3395 182.3940 348535.3957 14.6579 14.8217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48780000 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 LDB: ============= START OF LOAD BALANCING ============== 97847.8 LDB: ============== END OF LOAD BALANCING =============== 97847.8 LDB: =============== DONE WITH MIGRATION ================ 97847.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97848.1 LDB: Largest compute 2601 load 0.043117 is 13.0% of average load 0.330938 LDB: Average compute 0.012469 is 3.8% of average load 0.330938 LDB: TIME 97848.1 LOAD: AVG 0.330938 MAX 0.365909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97848.1 LOAD: AVG 0.330938 MAX 0.365909 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97848.1 LOAD: AVG 0.330938 MAX 0.350218 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97848.1 LDB: =============== DONE WITH MIGRATION ================ 97848.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48780500 59.8293 -162.886 216.469 -162.886 230.475 -177.456 216.469 -177.456 25.6175 GPRESSURE: 48780500 -8.94157 -190.686 267.265 116.482 249.188 -112.807 236.361 -253.002 110.986 PRESSAVG: 48780500 7.7685 1.482 39.1754 1.482 -31.1501 13.604 39.1754 13.604 -32.5297 GPRESSAVG: 48780500 7.05116 2.1945 38.9418 2.44315 -31.9431 13.4308 41.4738 12.7997 -31.5611 TIMING: 48780500 CPU: 97849.5, 0.00978651/step Wall: 97849.5, 0.00978651/step, 3.31518 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48780500 1858.0566 10400.3067 6912.6901 84.3393 -81174.3197 319.2521 0.0000 0.0000 24230.0811 -37369.5937 307.9190 -61599.6748 -37199.8883 309.5580 105.3072 117.0775 348780.1189 -18.6371 -18.8177 PRESSURE: 48781000 -255.826 -35.8976 -72.1106 -35.8976 -318.95 644.902 -72.1106 644.902 73.4807 GPRESSURE: 48781000 -403.128 29.3472 -172.796 58.9262 -192.039 815.898 -225.74 484.731 169.623 PRESSAVG: 48781000 -2.41483 -19.9995 7.94939 -19.9995 -34.0986 -26.6556 7.94939 -26.6556 5.40967 GPRESSAVG: 48781000 -0.281684 -19.2901 6.67873 -21.6986 -34.2098 -24.1808 7.55582 -25.7239 6.01282 TIMING: 48781000 CPU: 97854.4, 0.00975315/step Wall: 97854.4, 0.00975315/step, 3.30252 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48781000 1917.8367 10524.8691 6914.8038 89.4155 -81472.9289 648.8527 0.0000 0.0000 24325.9097 -37051.2414 309.1368 -61377.1511 -36876.7694 310.6606 -167.0985 -141.8482 350422.0311 -10.3679 -9.4929 PRESSURE: 48781500 -3.33671 101.939 174.052 101.939 -57.1261 -189.45 174.052 -189.45 28.4978 GPRESSURE: 48781500 0.126866 165.558 288.951 57.2976 55.5532 -18.0937 67.2364 -220.629 -7.29348 PRESSAVG: 48781500 30.2963 -2.25916 -35.2509 -2.25916 -41.5401 66.47 -35.2509 66.47 1.14031 GPRESSAVG: 48781500 30.1182 -0.912891 -34.3302 -3.60569 -41.0986 66.0383 -35.1388 67.3814 -0.43334 TIMING: 48781500 CPU: 97859.2, 0.0096876/step Wall: 97859.2, 0.0096876/step, 3.27898 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48781500 1895.4641 10536.7369 6900.2087 84.5068 -81385.6096 544.7660 0.0000 0.0000 24452.4313 -36971.4957 310.7447 -61423.9270 -36792.2462 310.7224 -10.6550 16.1289 350729.4090 -3.3678 -3.8046 LDB: ============= START OF LOAD BALANCING ============== 97863.3 LDB: ============== END OF LOAD BALANCING =============== 97863.3 LDB: =============== DONE WITH MIGRATION ================ 97863.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97863.7 LDB: Largest compute 2527 load 0.041616 is 12.6% of average load 0.329495 LDB: Average compute 0.012479 is 3.8% of average load 0.329495 LDB: TIME 97863.7 LOAD: AVG 0.329495 MAX 0.353806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97863.7 LOAD: AVG 0.329495 MAX 0.353806 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97863.7 LOAD: AVG 0.329495 MAX 0.3483 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97863.7 LDB: =============== DONE WITH MIGRATION ================ 97863.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48782000 -264.119 -107.052 346.96 -107.052 -118.408 -199.301 346.96 -199.301 -225.666 GPRESSURE: 48782000 -341.24 -208.866 264.763 -6.79937 -31.8481 -306.521 129.851 -42.5349 -106.877 PRESSAVG: 48782000 -32.5652 -24.0877 -19.6179 -24.0877 47.5499 -41.595 -19.6179 -41.595 -0.120328 GPRESSAVG: 48782000 -34.0988 -24.2729 -18.8616 -23.1424 47.7673 -42.5223 -18.5327 -38.8895 2.14608 TIMING: 48782000 CPU: 97864.1, 0.00972401/step Wall: 97864.1, 0.00972401/step, 3.28996 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48782000 1891.4093 10452.4116 6893.8501 97.5990 -81485.1020 735.3308 0.0000 0.0000 24471.2007 -36943.3005 310.9832 -61414.5013 -36761.1520 310.9656 -202.7309 -159.9883 351327.7446 4.9548 5.2715 PRESSURE: 48782500 152.108 42.2958 55.1651 42.2958 416.892 -119.802 55.1651 -119.802 486.037 GPRESSURE: 48782500 181.22 88.3984 -2.23345 100.4 467.908 -167.603 107.784 -116.79 505.154 PRESSAVG: 48782500 5.95255 14.9946 62.7984 14.9946 -31.1725 1.24971 62.7984 1.24971 1.41771 GPRESSAVG: 48782500 7.5159 16.7429 60.1188 14.2874 -31.6378 0.691396 63.3212 -0.479057 2.39087 TIMING: 48782500 CPU: 97868.9, 0.00971202/step Wall: 97868.9, 0.00971202/step, 3.28455 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48782500 1948.5738 10404.3191 6882.2654 75.8418 -81140.2044 582.6671 0.0000 0.0000 24397.4879 -36849.0492 310.0465 -61246.5372 -36677.3886 310.2773 351.6790 384.7606 349981.1804 -7.9341 -7.2437 PRESSURE: 48783000 326.445 144.012 -140.933 144.012 331.493 5.92828 -140.933 5.92828 443.83 GPRESSURE: 48783000 328.798 56.1333 -183.309 123.511 422.674 11.4851 40.5587 -122.225 453.736 PRESSAVG: 48783000 52.6389 20.8413 42.1153 20.8413 -62.4378 13.8829 42.1153 13.8829 -8.719 GPRESSAVG: 48783000 51.2834 22.2508 44.0301 20.8852 -61.6942 14.8169 40.5742 14.0116 -9.0451 TIMING: 48783000 CPU: 97873.8, 0.00980229/step Wall: 97873.8, 0.00980229/step, 3.31372 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48783000 1909.0674 10508.1641 6857.1624 97.9172 -81406.3192 569.8982 0.0000 0.0000 24425.7150 -37038.3949 310.4052 -61464.1099 -36862.8253 310.5728 367.2558 401.7359 348768.0697 -6.1726 -6.4853 LDB: ============= START OF LOAD BALANCING ============== 97878.9 LDB: ============== END OF LOAD BALANCING =============== 97878.9 LDB: =============== DONE WITH MIGRATION ================ 97878.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97879.3 LDB: Largest compute 107 load 0.043030 is 13.0% of average load 0.329858 LDB: Average compute 0.012455 is 3.8% of average load 0.329858 LDB: TIME 97879.3 LOAD: AVG 0.329858 MAX 0.360859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97879.3 LOAD: AVG 0.329858 MAX 0.360859 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97879.3 LOAD: AVG 0.329858 MAX 0.348561 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97879.3 LDB: =============== DONE WITH MIGRATION ================ 97879.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48783500 696.865 2.11984 -208.212 2.11984 356.558 137.092 -208.212 137.092 329.609 GPRESSURE: 48783500 750.222 58.6975 -334.917 95.787 319.282 336.205 -138.348 69.6392 458.229 PRESSAVG: 48783500 35.7698 15.7631 46.0033 15.7631 -11.7088 -16.969 46.0033 -16.969 -10.6583 GPRESSAVG: 48783500 38.3435 14.55 45.5223 16.8127 -12.4421 -18.6048 45.5614 -15.8872 -10.1036 TIMING: 48783500 CPU: 97878.7, 0.00975812/step Wall: 97878.7, 0.00975812/step, 3.29743 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48783500 1867.3852 10463.4304 6897.8395 76.4598 -81365.4446 735.5851 0.0000 0.0000 24409.3119 -36915.4327 310.1967 -61324.7446 -36743.0432 310.5975 461.0105 509.2442 350490.0538 4.4676 5.2659 PRESSURE: 48784000 256.033 228.591 120.028 228.591 -35.8542 70.8014 120.028 70.8014 95.2793 GPRESSURE: 48784000 242.082 14.0076 31.4233 176.984 -82.2413 12.9264 -80.5723 205.053 106.247 PRESSAVG: 48784000 -2.40656 -3.45408 7.83695 -3.45408 -18.0259 36.5316 7.83695 36.5316 -1.66884 GPRESSAVG: 48784000 -2.30353 -3.43491 8.52971 -5.78901 -17.8816 36.0149 6.73487 36.8715 -1.65811 TIMING: 48784000 CPU: 97883.6, 0.009737/step Wall: 97883.6, 0.009737/step, 3.28894 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48784000 1909.1461 10463.1151 6882.5069 86.0124 -80961.4537 440.0587 0.0000 0.0000 24482.2565 -36698.3579 311.1237 -61180.6144 -36518.8843 311.0230 105.1527 88.6958 349489.2007 -7.3671 -7.2811 PRESSURE: 48784500 -348.818 122.506 107.911 122.506 117.224 266.957 107.911 266.957 -384.738 GPRESSURE: 48784500 -311.617 180.243 157.341 80.3051 42.373 392.191 338.106 87.0152 -295.526 PRESSAVG: 48784500 19.8753 -18.344 37.3256 -18.344 -25.2066 -8.51889 37.3256 -8.51889 -11.0602 GPRESSAVG: 48784500 17.2373 -18.9745 36.5486 -18.1152 -24.9715 -7.66641 37.8541 -9.15614 -9.89517 TIMING: 48784500 CPU: 97888.4, 0.00971506/step Wall: 97888.4, 0.00971506/step, 3.28018 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48784500 1995.9823 10498.8262 6937.6362 89.4120 -81370.6323 642.8051 0.0000 0.0000 24450.8292 -36755.1415 310.7243 -61205.9707 -36581.2736 311.5101 -205.4441 -188.2568 352550.9842 -5.4638 -5.8765 LDB: ============= START OF LOAD BALANCING ============== 97894.5 LDB: ============== END OF LOAD BALANCING =============== 97894.5 LDB: =============== DONE WITH MIGRATION ================ 97894.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97894.9 LDB: Largest compute 107 load 0.041361 is 12.6% of average load 0.329526 LDB: Average compute 0.012393 is 3.8% of average load 0.329526 LDB: TIME 97894.9 LOAD: AVG 0.329526 MAX 0.355753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97894.9 LOAD: AVG 0.329526 MAX 0.355753 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97894.9 LOAD: AVG 0.329526 MAX 0.347517 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97894.9 LDB: =============== DONE WITH MIGRATION ================ 97894.9 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 -287.851 77.2073 84.908 77.2073 -581.001 -182.803 84.908 -182.803 196.952 GPRESSURE: 48785000 -219.601 20.7107 57.907 -114.734 -498.541 -204.547 208.036 -261.724 219.547 PRESSAVG: 48785000 29.1543 3.7075 70.2997 3.7075 -16.8504 21.7711 70.2997 21.7711 1.78158 GPRESSAVG: 48785000 29.4909 4.69686 71.0949 2.57179 -16.3596 21.8279 70.24 22.5198 -0.224155 TIMING: 48785000 CPU: 97893.3, 0.00975171/step Wall: 97893.3, 0.00975171/step, 3.2912 hours remaining, 3952.265625 MB of memory 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 1902.3954 10498.4628 6875.1018 91.8031 -81237.0748 553.6787 0.0000 0.0000 24631.6053 -36684.0277 313.0216 -61315.6330 -36507.8523 311.8514 -223.9668 -166.1984 353208.3679 4.6952 4.3024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48785000 PRESSURE: 48785500 -51.7234 -292.526 -460.813 -292.526 11.4868 -236.825 -460.813 -236.825 -269.935 GPRESSURE: 48785500 -54.9217 -144.673 -355.365 -286.144 52.2894 -102.975 -273.893 55.8455 -304.582 PRESSAVG: 48785500 25.0418 -53.1178 47.7408 -53.1178 -33.3871 -18.8144 47.7408 -18.8144 2.35215 GPRESSAVG: 48785500 25.4462 -52.7545 47.1896 -54.215 -33.9549 -17.129 47.2443 -18.8336 1.96733 TIMING: 48785500 CPU: 97898.2, 0.00976693/step Wall: 97898.2, 0.00976693/step, 3.29498 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48785500 1896.7060 10516.3990 6929.2123 86.1186 -80790.0792 279.7255 0.0000 0.0000 24240.8939 -36841.0240 308.0564 -61081.9179 -36671.7834 311.5777 -103.3906 -102.4047 351489.0378 -1.9977 -2.1805 PRESSURE: 48786000 -41.9762 58.1948 -120.393 58.1948 -3.54545 27.0912 -120.393 27.0912 -311.209 GPRESSURE: 48786000 55.1067 -24.8051 -49.673 122.989 -103.006 151.489 -291.884 -90.0653 -266.043 PRESSAVG: 48786000 -8.13436 -40.6047 9.40634 -40.6047 30.8754 23.7503 9.40634 23.7503 17.8013 GPRESSAVG: 48786000 -7.91745 -39.3647 12.4467 -40.7045 31.7632 22.1489 7.66318 23.8895 17.9547 TIMING: 48786000 CPU: 97903, 0.00972994/step Wall: 97903, 0.00972994/step, 3.28115 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48786000 1922.9177 10424.1918 6916.7567 88.8964 -81198.8031 468.6044 0.0000 0.0000 24438.6478 -36938.7882 310.5695 -61377.4360 -36750.8957 310.4536 -118.9102 -104.6475 351201.0767 13.5141 13.9335 PRESSURE: 48786500 254.825 -149.808 -198.024 -149.808 -548.896 -153.855 -198.024 -153.855 -330.764 GPRESSURE: 48786500 321.499 59.7487 -260.888 -78.5438 -561.9 -127.638 -148.072 -74.2379 -375.78 PRESSAVG: 48786500 28.1614 -31.2478 78.3108 -31.2478 -60.9314 -4.09202 78.3108 -4.09202 14.5991 GPRESSAVG: 48786500 28.693 -33.0499 75.4768 -28.63 -60.3489 -4.68814 77.7661 -4.33138 14.3174 TIMING: 48786500 CPU: 97907.9, 0.00971266/step Wall: 97907.9, 0.00971266/step, 3.27398 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48786500 1894.0852 10413.0275 6900.6762 94.9603 -81364.3401 515.9193 0.0000 0.0000 24503.7451 -37041.9266 311.3968 -61545.6716 -36848.3107 310.0083 -208.2783 -205.3935 350369.7905 -6.0570 -5.7795 LDB: ============= START OF LOAD BALANCING ============== 97910.1 LDB: ============== END OF LOAD BALANCING =============== 97910.1 LDB: =============== DONE WITH MIGRATION ================ 97910.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97910.5 LDB: Largest compute 2601 load 0.043853 is 13.2% of average load 0.331121 LDB: Average compute 0.012439 is 3.8% of average load 0.331121 LDB: TIME 97910.5 LOAD: AVG 0.331121 MAX 0.353871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97910.5 LOAD: AVG 0.331121 MAX 0.353871 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97910.5 LOAD: AVG 0.331121 MAX 0.35033 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97910.5 LDB: =============== DONE WITH MIGRATION ================ 97910.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48787000 -42.2713 -51.3302 134.521 -51.3302 64.4982 -70.3164 134.521 -70.3164 252.726 GPRESSURE: 48787000 -163.246 38.8359 270.271 27.6784 213.784 -195.408 93.7939 -157.239 244.81 PRESSAVG: 48787000 45.5877 10.4432 48.9408 10.4432 -4.10436 -60.4881 48.9408 -60.4881 -0.933611 GPRESSAVG: 48787000 43.5367 10.8639 47.5538 8.00224 -3.52002 -61.9124 48.0447 -59.9602 -1.11419 TIMING: 48787000 CPU: 97912.8, 0.00976278/step Wall: 97912.8, 0.00976278/step, 3.28952 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48787000 1891.3731 10451.1847 6836.3509 83.8531 -81007.1314 314.3810 0.0000 0.0000 24255.2157 -37174.7728 308.2384 -61429.9885 -36989.4331 309.0667 91.6511 98.4490 350568.6476 13.5166 12.9675 PRESSURE: 48787500 -247.18 115.474 509.859 115.474 -33.1225 35.7771 509.859 35.7771 190.658 GPRESSURE: 48787500 -257.154 192.617 456.741 168.292 117.366 27.7589 330.283 29.2241 74.0625 PRESSAVG: 48787500 18.0302 -30.0855 24.1213 -30.0855 -26.8896 36.4517 24.1213 36.4517 -11.2927 GPRESSAVG: 48787500 19.4678 -30.6685 24.6919 -29.5176 -26.5728 37.3237 24.1554 39.2888 -12.1238 TIMING: 48787500 CPU: 97917.7, 0.00974855/step Wall: 97917.7, 0.00974855/step, 3.28337 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48787500 1901.4007 10478.6821 6894.7997 96.9550 -81165.6038 402.3491 0.0000 0.0000 24525.3723 -36866.0448 311.6716 -61391.4171 -36692.8885 309.7937 -29.8814 -21.9085 348521.8073 -6.7174 -6.4096 PRESSURE: 48788000 19.1668 218.206 -255.667 218.206 -86.066 320.236 -255.667 320.236 -379.305 GPRESSURE: 48788000 -48.6522 195.556 -3.4119 167.408 -207.347 342.524 -263.616 127.302 -182.075 PRESSAVG: 48788000 -0.989923 28.6095 47.9597 28.6095 74.2404 29.3957 47.9597 29.3957 -12.7624 GPRESSAVG: 48788000 0.545506 28.3402 49.1257 26.8854 73.216 30.7363 47.5454 26.7249 -13.9055 TIMING: 48788000 CPU: 97922.6, 0.00981002/step Wall: 97922.6, 0.00981002/step, 3.30271 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48788000 1913.7645 10294.0240 6936.5655 81.8945 -80903.1782 294.6078 0.0000 0.0000 24546.0912 -36836.2309 311.9349 -61382.3220 -36644.6999 311.2068 -148.7346 -146.0250 350301.6128 20.1627 19.9520 LDB: ============= START OF LOAD BALANCING ============== 97925.7 LDB: ============== END OF LOAD BALANCING =============== 97925.7 LDB: =============== DONE WITH MIGRATION ================ 97925.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97926.1 LDB: Largest compute 2527 load 0.042598 is 13.0% of average load 0.328644 LDB: Average compute 0.012410 is 3.8% of average load 0.328644 LDB: TIME 97926.1 LOAD: AVG 0.328644 MAX 0.350424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97926.1 LOAD: AVG 0.328644 MAX 0.350424 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97926.1 LOAD: AVG 0.328644 MAX 0.346591 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97926.1 LDB: =============== DONE WITH MIGRATION ================ 97926.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48788500 -168.377 -499.119 -132.514 -499.119 -95.1596 161.755 -132.514 161.755 447.871 GPRESSURE: 48788500 -146.209 -502.78 -184.006 -417.371 -76.8653 142.022 -22.7758 240.376 449.133 PRESSAVG: 48788500 55.2101 2.8796 -27.9153 2.8796 -5.54833 -41.0374 -27.9153 -41.0374 25.8808 GPRESSAVG: 48788500 55.7717 3.56189 -27.2274 3.05518 -6.36866 -43.0434 -25.9263 -39.7142 25.4694 TIMING: 48788500 CPU: 97927.4, 0.00968289/step Wall: 97927.4, 0.00968289/step, 3.25856 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48788500 1860.7567 10433.7747 6918.6534 94.0255 -81343.5162 669.8137 0.0000 0.0000 24485.1855 -36881.3066 311.1609 -61366.4921 -36703.9166 311.4935 61.4450 75.3527 349553.3571 25.1809 24.9575 PRESSURE: 48789000 -453.445 8.4254 -118.149 8.4254 -1094.6 24.3032 -118.149 24.3032 171.84 GPRESSURE: 48789000 -485.142 -26.8027 -34.3335 128.031 -903.62 -62.6345 -90.3973 -143.233 57.1585 PRESSAVG: 48789000 -38.5904 -44.3771 -2.03656 -44.3771 43.4254 -7.2843 -2.03656 -7.2843 1.69131 GPRESSAVG: 48789000 -40.0318 -45.7176 -2.96638 -44.1494 42.9592 -6.28881 -3.07896 -8.0481 0.826221 TIMING: 48789000 CPU: 97932.2, 0.009675/step Wall: 97932.2, 0.009675/step, 3.25456 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48789000 1918.6299 10422.8732 6863.7377 79.8799 -81199.7258 597.0533 0.0000 0.0000 24476.4066 -36841.1453 311.0494 -61317.5519 -36662.0281 310.2756 -458.7357 -443.8677 351440.1893 2.1754 1.2512 PRESSURE: 48789500 -486.219 83.5992 -191.432 83.5992 -480.37 -425.739 -191.432 -425.739 -465.424 GPRESSURE: 48789500 -462.746 218.946 -134.49 86.6122 -613.516 -486.351 -181.326 -346.363 -330.525 PRESSAVG: 48789500 27.2151 -34.4853 13.2977 -34.4853 -61.3575 -29.6402 13.2977 -29.6402 -2.00103 GPRESSAVG: 48789500 23.6195 -33.2059 12.3914 -35.8536 -61.6867 -30.4906 13.0414 -29.9631 -2.15303 TIMING: 48789500 CPU: 97937.1, 0.00978314/step Wall: 97937.1, 0.00978314/step, 3.28958 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48789500 1911.5204 10499.0976 6866.3851 93.2153 -81291.3165 540.8965 0.0000 0.0000 24404.1980 -36976.0036 310.1317 -61380.2016 -36803.9865 310.7673 -477.3378 -468.9292 351915.8380 -12.0478 -13.4068 LDB: ============= START OF LOAD BALANCING ============== 97941.3 LDB: ============== END OF LOAD BALANCING =============== 97941.3 LDB: =============== DONE WITH MIGRATION ================ 97941.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97941.6 LDB: Largest compute 100 load 0.044566 is 13.6% of average load 0.328798 LDB: Average compute 0.012434 is 3.8% of average load 0.328798 LDB: TIME 97941.7 LOAD: AVG 0.328798 MAX 0.35654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97941.7 LOAD: AVG 0.328798 MAX 0.35654 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97941.7 LOAD: AVG 0.328798 MAX 0.348143 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97941.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97941.7 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 -233.878 182.902 -134.644 182.902 -220.226 194.738 -134.644 194.738 49.7494 GPRESSURE: 48790000 -309.408 217.102 11.9772 447.507 -113.616 108.663 -143.354 388.226 81.3034 PRESSAVG: 48790000 -32.7088 -15.5057 60.6388 -15.5057 56.9829 -28.6867 60.6388 -28.6867 7.31466 GPRESSAVG: 48790000 -32.5535 -14.6684 62.2312 -15.9379 57.6661 -28.7636 60.854 -29.3119 8.62905 TIMING: 48790000 CPU: 97942.1, 0.00987071/step Wall: 97942.1, 0.00987071/step, 3.31765 hours remaining, 3952.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48790000 1865.7377 10458.4129 6879.1569 91.2237 -81323.1650 579.6550 0.0000 0.0000 24089.5481 -37359.4308 306.1331 -61448.9789 -37180.9155 309.5901 -134.7848 -113.9071 352004.3657 10.5296 11.2472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48790000 PRESSURE: 48790500 365.243 -35.2077 -147.125 -35.2077 73.1375 -256.3 -147.125 -256.3 -170.525 GPRESSURE: 48790500 408.658 32.1124 -5.74939 89.1876 110.087 -376.319 -125.449 -87.3985 -167.618 PRESSAVG: 48790500 -26.4176 6.13716 -12.1963 6.13716 5.73542 -2.15941 -12.1963 -2.15941 0.320976 GPRESSAVG: 48790500 -23.867 7.31849 -10.9184 5.98432 4.60484 -4.08504 -14.2936 -0.538791 -0.377448 TIMING: 48790500 CPU: 97947, 0.00978722/step Wall: 97947, 0.00978722/step, 3.28824 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48790500 1890.2632 10299.5385 6934.6373 95.6905 -81649.8813 750.5390 0.0000 0.0000 24431.9001 -37247.3128 310.4838 -61679.2129 -37060.9062 308.8876 89.2849 117.0427 350322.2423 -6.7871 -6.5465 PRESSURE: 48791000 -446.491 -1.50504 -168.664 -1.50504 -70.3102 -193.291 -168.664 -193.291 115.23 GPRESSURE: 48791000 -417.406 62.9013 -37.3406 -202.122 193.91 -377.281 -104.73 -218.55 -129.668 PRESSAVG: 48791000 -41.1567 -7.90269 38.9506 -7.90269 22.9503 11.2878 38.9506 11.2878 -7.32221 GPRESSAVG: 48791000 -42.6564 -9.69275 35.9947 -8.87283 22.2415 11.8067 40.1334 12.3013 -6.99944 TIMING: 48791000 CPU: 97951.8, 0.00972804/step Wall: 97951.8, 0.00972804/step, 3.267 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48791000 1910.8230 10454.6805 6839.0068 89.1162 -81593.5963 699.1381 0.0000 0.0000 24346.4594 -37254.3724 309.3980 -61600.8317 -37083.7561 309.9711 -133.8571 -117.7215 351541.9888 -8.5095 -9.1381 LDB: ============= START OF LOAD BALANCING ============== 97956.9 LDB: ============== END OF LOAD BALANCING =============== 97956.9 LDB: =============== DONE WITH MIGRATION ================ 97956.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97957.3 LDB: Largest compute 98 load 0.042938 is 13.1% of average load 0.328182 LDB: Average compute 0.012421 is 3.8% of average load 0.328182 LDB: TIME 97957.3 LOAD: AVG 0.328182 MAX 0.353664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97957.3 LOAD: AVG 0.328182 MAX 0.353664 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97957.3 LOAD: AVG 0.328182 MAX 0.347704 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97957.3 LDB: =============== DONE WITH MIGRATION ================ 97957.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48791500 746.687 -125.987 -340.649 -125.987 3.80415 340.052 -340.649 340.052 -448.943 GPRESSURE: 48791500 652.547 -89.3475 -326.893 -176.772 119.853 296.228 -301.283 137.497 -429.114 PRESSAVG: 48791500 -42.4131 70.9482 34.4248 70.9482 17.1185 18.2509 34.4248 18.2509 1.2915 GPRESSAVG: 48791500 -42.8637 72.5777 33.7212 71.7224 17.7648 19.3468 35.1321 15.8724 0.67251 TIMING: 48791500 CPU: 97956.7, 0.00979524/step Wall: 97956.7, 0.00979524/step, 3.28821 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48791500 1907.8435 10449.0523 6889.1463 93.9195 -81608.2810 631.4219 0.0000 0.0000 24433.9687 -37202.9289 310.5101 -61636.8976 -37023.7847 309.7213 100.5158 114.4289 349436.0091 -8.0010 -8.1421 PRESSURE: 48792000 -57.1149 -95.3406 114.478 -95.3406 -541.322 85.9584 114.478 85.9584 9.42541 GPRESSURE: 48792000 -28.1145 -52.559 47.1268 -174.667 -431.675 51.4503 43.6302 38.4427 -85.0168 PRESSAVG: 48792000 -18.2177 43.7337 83.793 43.7337 64.3452 -19.9167 83.793 -19.9167 19.3686 GPRESSAVG: 48792000 -19.1961 44.3908 84.2029 42.7761 63.8041 -20.3145 83.312 -18.0775 19.0338 TIMING: 48792000 CPU: 97961.6, 0.00981501/step Wall: 97961.6, 0.00981501/step, 3.29348 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48792000 1873.5772 10467.2727 6892.3911 89.7429 -80987.0265 225.5190 0.0000 0.0000 24294.2539 -37144.2697 308.7345 -61438.5236 -36963.7218 309.5373 -196.3373 -181.6022 350049.3505 21.8320 21.2139 PRESSURE: 48792500 -484.77 96.9975 -202.947 96.9975 187.933 -19.4704 -202.947 -19.4704 210.492 GPRESSURE: 48792500 -377.653 21.4738 -203.793 118.747 203.426 -19.9277 -131.635 -177.918 163.03 PRESSAVG: 48792500 17.6047 2.99903 83.9785 2.99903 8.80286 52.7379 83.9785 52.7379 7.25336 GPRESSAVG: 48792500 17.4675 3.00908 83.4907 3.00183 8.14278 53.4952 85.2221 52.1969 7.48915 TIMING: 48792500 CPU: 97966.5, 0.0097516/step Wall: 97966.5, 0.0097516/step, 3.27085 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48792500 1918.1259 10296.6693 6866.3773 82.8487 -81237.0311 447.0522 0.0000 0.0000 24542.8858 -37083.0719 311.8942 -61625.9576 -36897.9658 310.2421 -28.7817 -3.7322 349645.0649 11.2203 11.0331 LDB: ============= START OF LOAD BALANCING ============== 97972.6 LDB: ============== END OF LOAD BALANCING =============== 97972.6 LDB: =============== DONE WITH MIGRATION ================ 97972.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97973 LDB: Largest compute 98 load 0.042272 is 12.8% of average load 0.330814 LDB: Average compute 0.012426 is 3.8% of average load 0.330814 LDB: TIME 97973 LOAD: AVG 0.330814 MAX 0.356128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97973 LOAD: AVG 0.330814 MAX 0.356128 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97973 LOAD: AVG 0.330814 MAX 0.34926 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97973 LDB: =============== DONE WITH MIGRATION ================ 97973 Info: useSync: 1 useProxySync: 0 PRESSURE: 48793000 266.902 59.7388 -53.9421 59.7388 135.171 -701.831 -53.9421 -701.831 570.382 GPRESSURE: 48793000 261.02 109.837 104.438 143.883 246.211 -732.994 -214.231 -660.368 510.646 PRESSAVG: 48793000 15.9422 -17.3589 -26.8408 -17.3589 32.0544 18.3992 -26.8408 18.3992 17.2011 GPRESSAVG: 48793000 17.8337 -16.1971 -27.8486 -17.4291 32.3127 17.025 -27.303 17.7706 17.7818 TIMING: 48793000 CPU: 97971.4, 0.00983036/step Wall: 97971.4, 0.00983036/step, 3.2959 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48793000 1883.4145 10562.8099 6812.2708 87.3200 -81612.9874 849.9506 0.0000 0.0000 24510.5384 -36906.6832 311.4831 -61417.2217 -36733.4837 310.1439 324.1514 339.2921 350044.0122 21.7326 22.6427 PRESSURE: 48793500 -296.319 -43.1116 231.657 -43.1116 182.315 -66.1372 231.657 -66.1372 -59.4126 GPRESSURE: 48793500 -254.089 -230.77 148.877 -6.23816 274.766 -52.9728 248.215 -7.12545 -96.9602 PRESSAVG: 48793500 -38.3335 3.23443 29.6845 3.23443 30.7974 42.5688 29.6845 42.5688 13.2248 GPRESSAVG: 48793500 -38.5021 6.38656 29.8339 3.1952 29.7048 43.8943 32.9625 41.1454 13.8718 TIMING: 48793500 CPU: 97976.2, 0.00964817/step Wall: 97976.2, 0.00964817/step, 3.23348 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48793500 1874.3414 10423.3968 6925.2731 105.9605 -81447.5217 658.1172 0.0000 0.0000 24328.0867 -37132.3460 309.1645 -61460.4327 -36947.1817 310.6332 -57.8054 -25.4277 350249.4209 1.8962 1.6915 PRESSURE: 48794000 -382.519 195.744 197.932 195.744 459.568 -136.038 197.932 -136.038 -572.55 GPRESSURE: 48794000 -377.576 -46.5226 329.629 225.367 510.217 -211.389 44.5635 -304.71 -534.216 PRESSAVG: 48794000 -139.086 -27.5733 49.7187 -27.5733 124.619 34.185 49.7187 34.185 16.3338 GPRESSAVG: 48794000 -140.418 -29.3317 50.3383 -25.9879 124.22 32.9855 47.8575 36.0072 15.9042 TIMING: 48794000 CPU: 97981.1, 0.00976539/step Wall: 97981.1, 0.00976539/step, 3.2714 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48794000 1923.7941 10440.8150 6881.1266 95.3697 -81394.3085 723.8489 0.0000 0.0000 24574.0131 -36755.3410 312.2898 -61329.3541 -36577.4801 310.7655 -165.1667 -133.8586 350911.7694 0.6224 -0.0979 PRESSURE: 48794500 137.872 365.771 19.4994 365.771 60.3101 -116.882 19.4994 -116.882 -176.538 GPRESSURE: 48794500 209.865 464.033 -89.4276 297.659 -51.4884 -125.071 1.39048 -6.58365 -16.9413 PRESSAVG: 48794500 -52.9271 -6.26349 -3.92277 -6.26349 31.4776 -11.8309 -3.92277 -11.8309 -39.5892 GPRESSAVG: 48794500 -52.1282 -8.58679 -3.31833 -6.90713 30.998 -10.582 -3.21737 -13.1973 -38.397 TIMING: 48794500 CPU: 97986, 0.00973665/step Wall: 97986, 0.00973665/step, 3.26043 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48794500 1918.5289 10491.2357 6811.6279 103.7552 -81457.2433 804.1030 0.0000 0.0000 24398.7668 -36929.2257 310.0627 -61327.9925 -36743.1824 311.2830 7.2147 47.1451 351218.4982 -20.3462 -19.8424 LDB: ============= START OF LOAD BALANCING ============== 97988.2 LDB: ============== END OF LOAD BALANCING =============== 97988.2 LDB: =============== DONE WITH MIGRATION ================ 97988.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97988.6 LDB: Largest compute 2503 load 0.041347 is 12.6% of average load 0.328103 LDB: Average compute 0.012391 is 3.8% of average load 0.328103 LDB: TIME 97988.6 LOAD: AVG 0.328103 MAX 0.354836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 97988.6 LOAD: AVG 0.328103 MAX 0.354836 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 97988.6 LOAD: AVG 0.328103 MAX 0.347456 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 97988.6 LDB: =============== DONE WITH MIGRATION ================ 97988.6 Info: useSync: 1 useProxySync: 0 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 406.33 -434.041 473.91 -434.041 -247.103 -147.686 473.91 -147.686 -175.034 GPRESSURE: 48795000 372.377 -538.123 518.347 -447.484 -53.7196 -66.7761 493.264 -20.4095 -242.367 PRESSAVG: 48795000 11.423 -10.8639 -50.7999 -10.8639 -4.93362 33.9421 -50.7999 33.9421 9.92531 GPRESSAVG: 48795000 12.2585 -9.98796 -50.9013 -10.2671 -4.32512 33.6047 -51.7208 35.6293 9.86212 TIMING: 48795000 CPU: 97990.9, 0.00983987/step Wall: 97990.9, 0.00983987/step, 3.29362 hours remaining, 3952.265625 MB of memory 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 1895.3270 10314.8782 6892.5845 82.9589 -81418.3018 707.3153 0.0000 0.0000 24155.8402 -37369.3976 306.9756 -61525.2378 -37184.4690 308.7679 -5.2694 25.4303 349912.4266 5.4715 5.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48795000 PRESSURE: 48795500 -489.534 34.9649 33.3627 34.9649 -402.08 135.407 33.3627 135.407 -197.281 GPRESSURE: 48795500 -338.921 93.0235 -43.9612 -7.27144 -554.68 43.911 355.98 128.482 -125.072 PRESSAVG: 48795500 7.00246 -18.0539 -34.6879 -18.0539 15.7297 -7.76438 -34.6879 -7.76438 -4.08702 GPRESSAVG: 48795500 7.04424 -19.7009 -35.9553 -19.0426 14.9172 -9.34841 -35.4831 -7.12518 -4.63419 TIMING: 48795500 CPU: 97995.8, 0.0097688/step Wall: 97995.8, 0.0097688/step, 3.26848 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48795500 1844.1892 10368.8488 6905.2152 89.5793 -81279.7307 356.1943 0.0000 0.0000 24381.3011 -37334.4027 309.8407 -61715.7038 -37152.7487 309.3160 -362.9649 -339.5574 350482.3805 6.2151 5.7758 PRESSURE: 48796000 -415.813 -133.889 -290.174 -133.889 377.571 205.039 -290.174 205.039 30.4347 GPRESSURE: 48796000 -377.391 5.63747 -337.231 -35.5982 381.228 261.393 -340.291 102.007 2.26308 PRESSAVG: 48796000 44.5304 -34.9093 7.4213 -34.9093 -7.06537 35.7368 7.4213 35.7368 -17.9681 GPRESSAVG: 48796000 44.711 -34.9705 8.41328 -31.5633 -5.51184 36.7938 8.56637 35.8511 -17.0587 TIMING: 48796000 CPU: 98000.7, 0.00979543/step Wall: 98000.7, 0.00979543/step, 3.27603 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48796000 1922.7789 10395.2567 6838.5439 90.6125 -81498.7080 586.7954 0.0000 0.0000 24187.0873 -37477.6332 307.3727 -61664.7205 -37306.9767 308.4272 -2.6026 2.0335 348449.9236 6.4990 7.3801 LDB: ============= START OF LOAD BALANCING ============== 98003.9 LDB: ============== END OF LOAD BALANCING =============== 98003.9 LDB: =============== DONE WITH MIGRATION ================ 98003.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98004.3 LDB: Largest compute 2503 load 0.041749 is 12.5% of average load 0.333237 LDB: Average compute 0.012457 is 3.7% of average load 0.333237 LDB: TIME 98004.3 LOAD: AVG 0.333237 MAX 0.364412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98004.3 LOAD: AVG 0.333237 MAX 0.364412 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98004.3 LOAD: AVG 0.333237 MAX 0.353071 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98004.3 LDB: =============== DONE WITH MIGRATION ================ 98004.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48796500 -534.718 -33.8324 -33.8568 -33.8324 -67.0914 20.064 -33.8568 20.064 -35.4644 GPRESSURE: 48796500 -333.554 -8.66064 28.9734 -157.313 -58.8206 -140.736 108.86 46.8503 -135.543 PRESSAVG: 48796500 21.1517 -23.3196 2.13406 -23.3196 -28.36 34.845 2.13406 34.845 6.63618 GPRESSAVG: 48796500 21.3951 -24.2102 0.824443 -23.8897 -27.0976 34.1171 0.619859 33.8088 6.81967 TIMING: 48796500 CPU: 98005.6, 0.00983016/step Wall: 98005.6, 0.00983016/step, 3.28628 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48796500 1895.3659 10338.0170 6863.9555 95.1840 -81040.0367 489.9828 0.0000 0.0000 24362.6103 -36994.9211 309.6032 -61357.5314 -36818.2186 308.6787 -212.4245 -175.9725 349870.6548 -0.1907 0.3724 PRESSURE: 48797000 528.846 452.436 16.71 452.436 862.362 161.257 16.71 161.257 658.047 GPRESSURE: 48797000 716.301 352.297 181.023 365.561 821.722 44.4694 45.2282 113.088 521.149 PRESSAVG: 48797000 -24.1463 24.978 -31.3303 24.978 27.268 32.2556 -31.3303 32.2556 13.5239 GPRESSAVG: 48797000 -25.0842 23.1196 -31.7036 23.9837 27.6509 32.0132 -31.3395 32.8279 14.1502 TIMING: 48797000 CPU: 98010.5, 0.00980217/step Wall: 98010.5, 0.00980217/step, 3.27556 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48797000 1881.0642 10519.4741 6893.8472 88.4518 -81448.6613 730.2440 0.0000 0.0000 24596.1879 -36739.3922 312.5716 -61335.5801 -36566.8601 311.3783 683.0848 686.3908 348358.4107 5.5486 5.5723 PRESSURE: 48797500 901.005 28.3268 25.4354 28.3268 1012.64 -254.849 25.4354 -254.849 46.8801 GPRESSURE: 48797500 760.499 186.29 67.036 79.0621 972.195 -319.617 -6.25803 -188.316 269.419 PRESSAVG: 48797500 19.2462 -6.73131 5.61946 -6.73131 -7.079 10.2203 5.61946 10.2203 -10.6362 GPRESSAVG: 48797500 20.0571 -5.0945 4.58827 -9.55541 -9.05946 11.5527 6.85101 11.3141 -10.6347 TIMING: 48797500 CPU: 98015.4, 0.00976172/step Wall: 98015.4, 0.00976172/step, 3.26068 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48797500 1909.6872 10389.3521 6876.2991 86.6034 -81356.6731 707.1966 0.0000 0.0000 24584.3025 -36803.2324 312.4205 -61387.5348 -36619.1889 312.3469 653.5072 667.3709 349648.0617 0.5104 0.1210 LDB: ============= START OF LOAD BALANCING ============== 98019.5 LDB: ============== END OF LOAD BALANCING =============== 98019.5 LDB: =============== DONE WITH MIGRATION ================ 98019.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98019.9 LDB: Largest compute 140 load 0.043069 is 13.1% of average load 0.329720 LDB: Average compute 0.012467 is 3.8% of average load 0.329720 LDB: TIME 98019.9 LOAD: AVG 0.32972 MAX 0.349257 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98019.9 LOAD: AVG 0.32972 MAX 0.349257 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98019.9 LOAD: AVG 0.32972 MAX 0.349257 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98019.9 LDB: =============== DONE WITH MIGRATION ================ 98019.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48798000 -11.2315 -262.347 145.957 -262.347 30.6252 399.731 145.957 399.731 263.476 GPRESSURE: 48798000 -89.1733 -251.17 35.1879 -325.575 24.7549 364.361 116.033 459.113 365.957 PRESSAVG: 48798000 -3.4514 -32.2404 -67.1936 -32.2404 32.2583 -9.18602 -67.1936 -9.18602 -2.96794 GPRESSAVG: 48798000 -2.59278 -31.0351 -66.9249 -29.5314 32.8657 -9.92532 -68.4893 -9.40119 -4.22048 TIMING: 48798000 CPU: 98020.3, 0.00972114/step Wall: 98020.3, 0.00972114/step, 3.24578 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48798000 1873.5090 10373.6219 6887.9752 86.0705 -81251.7778 517.9161 0.0000 0.0000 24582.7446 -36929.9405 312.4007 -61512.6851 -36742.1217 310.7842 94.2897 100.5128 349959.4789 8.6130 8.6841 PRESSURE: 48798500 439.701 279.794 -148.496 279.794 -223.097 -186.674 -148.496 -186.674 -214.048 GPRESSURE: 48798500 333.513 356.862 -116.639 -74.0448 -92.3695 -150.238 -245.058 -184.05 -197.544 PRESSAVG: 48798500 -47.3708 -26.2391 -10.2405 -26.2391 66.4784 -33.3716 -10.2405 -33.3716 10.496 GPRESSAVG: 48798500 -47.054 -25.9582 -8.92821 -26.8126 65.8726 -31.7021 -9.74708 -33.0833 10.4538 TIMING: 48798500 CPU: 98025.2, 0.00979167/step Wall: 98025.2, 0.00979167/step, 3.26797 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48798500 1862.5909 10510.4910 6909.8642 82.2096 -81036.4498 430.8327 0.0000 0.0000 24351.0372 -36889.4242 309.4561 -61240.4614 -36708.4215 311.4274 0.8516 14.5332 351415.1543 9.8679 9.7575 PRESSURE: 48799000 -364.152 -42.4777 -263.624 -42.4777 -290.374 75.4527 -263.624 75.4527 -490.611 GPRESSURE: 48799000 -390.508 -92.9706 -192.291 -14.97 -352.628 -40.1673 -230.188 3.36816 -329.086 PRESSAVG: 48799000 29.9066 -24.367 -40.3462 -24.367 -37.9901 -36.678 -40.3462 -36.678 -13.9358 GPRESSAVG: 48799000 28.0805 -23.6746 -41.6427 -24.2344 -39.1593 -37.4411 -38.1414 -36.4157 -12.7332 TIMING: 48799000 CPU: 98030, 0.00969399/step Wall: 98030, 0.00969399/step, 3.23402 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48799000 1876.6011 10511.4319 6889.3565 88.5772 -80988.7281 384.0854 0.0000 0.0000 24398.5623 -36840.1135 310.0601 -61238.6759 -36668.0071 310.9059 -381.7122 -357.4073 350935.4980 -7.3398 -7.9374 LDB: ============= START OF LOAD BALANCING ============== 98035.1 LDB: ============== END OF LOAD BALANCING =============== 98035.1 LDB: =============== DONE WITH MIGRATION ================ 98035.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98035.5 LDB: Largest compute 100 load 0.043319 is 13.1% of average load 0.331672 LDB: Average compute 0.012485 is 3.8% of average load 0.331672 LDB: TIME 98035.5 LOAD: AVG 0.331672 MAX 0.364412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98035.5 LOAD: AVG 0.331672 MAX 0.364412 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98035.5 LOAD: AVG 0.331672 MAX 0.350443 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98035.5 LDB: =============== DONE WITH MIGRATION ================ 98035.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48799500 107.302 -194.411 25.7646 -194.411 263.138 463.36 25.7646 463.36 235.051 GPRESSURE: 48799500 97.5952 -226.125 32.7449 -135.045 325.377 512.027 83.1926 300.833 215.295 PRESSAVG: 48799500 6.83424 26.648 -86.6385 26.648 23.8909 -28.4101 -86.6385 -28.4101 7.95273 GPRESSAVG: 48799500 7.53715 26.1063 -87.6506 26.2788 24.8945 -28.8813 -88.0509 -29.9281 6.03249 TIMING: 48799500 CPU: 98034.9, 0.00976361/step Wall: 98034.9, 0.00976361/step, 3.25589 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48799500 1900.0092 10491.7608 6874.9020 90.8175 -81157.3194 463.6037 0.0000 0.0000 24215.9651 -37120.2611 307.7396 -61336.2261 -36941.9872 310.4566 201.8302 212.7557 350144.2904 12.8926 12.8214 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 377.069 273.616 -64.5628 273.616 169.77 172.158 -64.5628 172.158 366.84 GPRESSURE: 48800000 430.327 183.771 -50.7455 288.185 49.8174 153.245 -129.057 175.098 467.94 PRESSAVG: 48800000 -4.50927 -46.4105 -13.8388 -46.4105 13.6328 3.94857 -13.8388 3.94857 10.4039 GPRESSAVG: 48800000 -6.79124 -47.6851 -13.6253 -47.1024 13.1 4.73387 -14.532 6.95161 11.0328 TIMING: 48800000 CPU: 98039.8, 0.00976439/step Wall: 98039.8, 0.00976439/step, 3.2548 hours remaining, 3952.265625 MB of memory 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 1864.7420 10411.6292 6828.2470 85.1611 -81770.8851 710.7476 0.0000 0.0000 24348.5453 -37521.8128 309.4245 -61870.3582 -37346.4138 309.1197 304.5596 316.0281 349557.1013 6.5091 5.7805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48800000 PRESSURE: 48800500 375.697 -28.6054 -147.091 -28.6054 -132.594 -212.417 -147.091 -212.417 231.273 GPRESSURE: 48800500 404.663 17.8873 52.3395 -69.0278 -133.419 -277.651 -137.522 -212.019 268.634 PRESSAVG: 48800500 -33.3391 2.23218 -21.4669 2.23218 4.86221 -14.3168 -21.4669 -14.3168 -19.4056 GPRESSAVG: 48800500 -33.2529 2.74059 -20.1319 1.09847 3.94823 -14.5001 -22.446 -16.4944 -16.8844 TIMING: 48800500 CPU: 98044.6, 0.00966485/step Wall: 98044.6, 0.00966485/step, 3.22027 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48800500 1862.8905 10322.9826 6844.1455 92.7602 -81339.0505 526.9076 0.0000 0.0000 24368.9856 -37320.3783 309.6842 -61689.3639 -37142.5943 308.6610 158.1251 179.9592 350386.1227 -15.9608 -15.3964 LDB: ============= START OF LOAD BALANCING ============== 98050.6 LDB: ============== END OF LOAD BALANCING =============== 98050.6 LDB: =============== DONE WITH MIGRATION ================ 98050.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98051 LDB: Largest compute 2812 load 0.043097 is 13.1% of average load 0.330196 LDB: Average compute 0.012461 is 3.8% of average load 0.330196 LDB: TIME 98051 LOAD: AVG 0.330196 MAX 0.360699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98051 LOAD: AVG 0.330196 MAX 0.360699 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98051 LOAD: AVG 0.330196 MAX 0.349107 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98051 LDB: =============== DONE WITH MIGRATION ================ 98051 Info: useSync: 1 useProxySync: 0 PRESSURE: 48801000 41.2513 -263.633 -34.0643 -263.633 246.176 13.5838 -34.0643 13.5838 447.098 GPRESSURE: 48801000 21.3669 -278.704 183.218 -301.415 312.671 50.6871 -120.672 135.187 482.479 PRESSAVG: 48801000 -24.5684 -6.89857 17.3962 -6.89857 70.5194 -79.4454 17.3962 -79.4454 9.52741 GPRESSAVG: 48801000 -23.4838 -8.00756 15.1715 -6.12372 69.5573 -77.4814 18.6439 -79.4305 10.6691 TIMING: 48801000 CPU: 98049.4, 0.00969672/step Wall: 98049.4, 0.00969673/step, 3.22955 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48801000 1907.3642 10433.3989 6851.6019 98.6737 -81279.4793 567.8914 0.0000 0.0000 24317.6026 -37102.9466 309.0313 -61420.5492 -36933.7115 309.5724 244.8418 272.1723 351264.7600 18.4928 18.9142 PRESSURE: 48801500 321.051 91.9242 -62.5018 91.9242 381.073 -270.011 -62.5018 -270.011 643.506 GPRESSURE: 48801500 353.344 149.453 -24.9391 -2.2103 318.243 -344.29 -50.0855 -347.869 708.052 PRESSAVG: 48801500 -23.8249 11.0001 15.1864 11.0001 24.496 18.2641 15.1864 18.2641 -14.3323 GPRESSAVG: 48801500 -22.5152 11.6701 16.3699 10.659 24.2096 17.3707 14.8538 17.4482 -13.9971 TIMING: 48801500 CPU: 98054.3, 0.00964058/step Wall: 98054.3, 0.00964058/step, 3.20951 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48801500 1873.6531 10438.3446 6862.1436 89.0676 -81762.3919 820.2585 0.0000 0.0000 24349.8161 -37329.1083 309.4406 -61678.9244 -37139.7543 309.6972 448.5435 459.8797 350912.2306 -4.5538 -4.1009 PRESSURE: 48802000 518.768 -292.207 -120.849 -292.207 193.191 92.4829 -120.849 92.4829 -128.955 GPRESSURE: 48802000 505.478 -106.942 -316.965 -306.882 273.89 141.537 -219.044 172.482 -88.5728 PRESSAVG: 48802000 -37.7343 -7.3662 17.9368 -7.3662 45.5127 -50.0667 17.9368 -50.0667 14.2166 GPRESSAVG: 48802000 -37.8064 -5.44888 17.815 -8.03926 47.0818 -47.5319 18.8184 -50.2847 13.5443 TIMING: 48802000 CPU: 98059.1, 0.00971108/step Wall: 98059.1, 0.00971108/step, 3.23163 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48802000 1895.2265 10296.1579 6842.4688 97.0355 -81673.3588 677.4505 0.0000 0.0000 24431.0363 -37433.9833 310.4728 -61865.0196 -37260.3010 309.4971 194.3349 230.2651 349527.0727 7.3317 7.6066 PRESSURE: 48802500 55.7918 139.892 90.1898 139.892 414.173 -236.837 90.1898 -236.837 33.3563 GPRESSURE: 48802500 34.4673 166.058 35.7578 69.5063 428.18 -269.251 167.186 -179.393 74.9871 PRESSAVG: 48802500 -46.9474 55.0329 -5.52598 55.0329 54.9303 -13.4973 -5.52598 -13.4973 12.0237 GPRESSAVG: 48802500 -47.047 54.4085 -3.25256 55.6662 54.368 -14.7757 -6.91329 -15.2047 11.555 TIMING: 48802500 CPU: 98064, 0.00967855/step Wall: 98064, 0.00967855/step, 3.21946 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48802500 1918.7503 10451.2398 6864.4848 100.7082 -81475.4108 585.6110 0.0000 0.0000 24235.8473 -37318.7694 307.9923 -61554.6168 -37145.0671 309.4081 167.7736 179.2113 350895.1502 6.6689 6.2920 LDB: ============= START OF LOAD BALANCING ============== 98066.1 LDB: ============== END OF LOAD BALANCING =============== 98066.1 LDB: =============== DONE WITH MIGRATION ================ 98066.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98066.5 LDB: Largest compute 2527 load 0.042288 is 12.8% of average load 0.330472 LDB: Average compute 0.012448 is 3.8% of average load 0.330472 LDB: TIME 98066.5 LOAD: AVG 0.330472 MAX 0.352981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98066.5 LOAD: AVG 0.330472 MAX 0.352981 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98066.5 LOAD: AVG 0.330472 MAX 0.349611 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98066.5 LDB: =============== DONE WITH MIGRATION ================ 98066.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48803000 -283.314 -253.998 207.851 -253.998 -411.846 31.4513 207.851 31.4513 -472.632 GPRESSURE: 48803000 -295.485 -185.59 176.653 -92.6744 -285.486 43.799 32.952 11.5404 -547.367 PRESSAVG: 48803000 29.4924 -46.5579 2.95318 -46.5579 26.4948 35.4549 2.95318 35.4549 -27.2091 GPRESSAVG: 48803000 27.5535 -44.9456 4.68328 -44.2119 27.2365 33.6941 3.56271 35.9941 -26.6187 TIMING: 48803000 CPU: 98068.8, 0.00968361/step Wall: 98068.8, 0.00968361/step, 3.2198 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48803000 1932.1814 10511.0425 6945.8349 89.5854 -81431.0903 595.8892 0.0000 0.0000 24259.6057 -37096.9512 308.2942 -61356.5569 -36922.9809 309.9047 -389.2637 -376.1126 351220.3819 9.5927 9.3905 PRESSURE: 48803500 61.0445 -475.973 556.743 -475.973 -287.493 32.1737 556.743 32.1737 -130.118 GPRESSURE: 48803500 -4.60801 -323.093 641.303 -268.378 -279.742 64.496 700.508 -78.0005 -57.0554 PRESSAVG: 48803500 -17.0846 0.503158 21.2125 0.503158 -4.48214 18.7141 21.2125 18.7141 6.50194 GPRESSAVG: 48803500 -16.3952 -1.14867 21.1101 0.484329 -1.74343 19.5813 21.445 16.4301 7.36568 TIMING: 48803500 CPU: 98073.6, 0.00967987/step Wall: 98073.6, 0.00967987/step, 3.21721 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48803500 1952.9788 10426.5958 6950.1924 91.9632 -81573.0996 818.3978 0.0000 0.0000 24215.7875 -37117.1841 307.7374 -61332.9716 -36941.3519 309.7585 -118.8554 -113.8017 351573.8074 -5.0216 -3.5910 PRESSURE: 48804000 287.866 89.7144 50.2929 89.7144 327.753 239.928 50.2929 239.928 391.814 GPRESSURE: 48804000 217.993 -169.296 6.98024 127.061 433.661 35.4584 87.9342 -41.7217 427.456 PRESSAVG: 48804000 -58.6239 -16.6393 0.693434 -16.6393 75.1372 -4.53348 0.693434 -4.53348 -12.4949 GPRESSAVG: 48804000 -59.083 -16.6366 0.490761 -16.5317 75.4052 -4.64424 0.23327 -2.02988 -12.3221 TIMING: 48804000 CPU: 98078.5, 0.00965634/step Wall: 98078.5, 0.00965634/step, 3.20805 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48804000 1891.9583 10381.3041 6965.1082 92.7855 -81770.9947 1011.8209 0.0000 0.0000 24553.1205 -36874.8972 312.0243 -61428.0177 -36698.5235 309.8778 335.8109 359.7034 351869.5002 1.3395 1.3334 LDB: ============= START OF LOAD BALANCING ============== 98081.6 LDB: ============== END OF LOAD BALANCING =============== 98081.6 LDB: =============== DONE WITH MIGRATION ================ 98081.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98082 LDB: Largest compute 2527 load 0.043515 is 13.2% of average load 0.329278 LDB: Average compute 0.012370 is 3.8% of average load 0.329278 LDB: TIME 98082 LOAD: AVG 0.329278 MAX 0.356194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98082 LOAD: AVG 0.329278 MAX 0.356194 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98082 LOAD: AVG 0.329278 MAX 0.34713 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98082 LDB: =============== DONE WITH MIGRATION ================ 98082 Info: useSync: 1 useProxySync: 0 PRESSURE: 48804500 121.129 292.007 -42.8735 292.007 -223.12 -157.165 -42.8735 -157.165 134.842 GPRESSURE: 48804500 211.852 86.2596 -206.629 52.7644 -183.86 -161.286 -69.8478 -122.073 127.189 PRESSAVG: 48804500 -16.7181 -29.0138 18.6612 -29.0138 -26.8202 -53.7861 18.6612 -53.7861 -8.41185 GPRESSAVG: 48804500 -16.4865 -28.6381 19.8084 -28.1405 -27.7029 -51.7835 20.3597 -54.6041 -8.4984 TIMING: 48804500 CPU: 98083.3, 0.0096687/step Wall: 98083.3, 0.0096687/step, 3.21081 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48804500 1933.3475 10458.1570 6907.4612 85.1057 -81486.0014 654.0914 0.0000 0.0000 24411.3754 -37036.4633 310.2229 -61447.8386 -36872.9898 310.8371 10.9507 51.7271 350821.7431 -17.3167 -17.5626 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 -396.935 177.333 -193.288 177.333 -325.149 -38.9399 -193.288 -38.9399 509.619 GPRESSURE: 48805000 -437.292 190.345 0.863901 195.976 -125.056 1.40217 -224.682 -167.823 405.12 PRESSAVG: 48805000 -89.3304 26.7537 -17.6839 26.7537 76.8868 20.2329 -17.6839 20.2329 -7.00682 GPRESSAVG: 48805000 -90.0671 29.5546 -18.6771 28.2711 77.4025 18.7975 -18.1715 20.2318 -7.05699 TIMING: 48805000 CPU: 98088.2, 0.00970347/step Wall: 98088.2, 0.00970347/step, 3.22101 hours remaining, 3952.265625 MB of memory 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 1896.9153 10580.5207 6912.1952 93.8461 -81449.9990 690.4465 0.0000 0.0000 24495.8577 -36780.2175 311.2965 -61276.0752 -36599.1449 310.4220 -70.8216 -52.4092 351196.8603 -6.4835 -6.5738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48805000 PRESSURE: 48805500 297.11 -256.804 -144.769 -256.804 47.2273 24.2702 -144.769 24.2702 -273.175 GPRESSURE: 48805500 244.719 -233.352 -133.359 -181.139 131.308 9.12133 -217.158 -17.8051 -232.478 PRESSAVG: 48805500 -47.5185 0.894901 17.0606 0.894901 11.6813 4.32206 17.0606 4.32206 1.21785 GPRESSAVG: 48805500 -46.7185 1.77111 18.0627 1.45169 10.7272 3.0307 19.0166 3.5855 0.870181 TIMING: 48805500 CPU: 98093, 0.00967357/step Wall: 98093, 0.00967357/step, 3.20974 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48805500 1961.6335 10529.7914 6933.5425 80.7840 -81257.0644 486.9997 0.0000 0.0000 24237.0653 -37027.2479 308.0078 -61264.3132 -36855.5028 310.9759 23.7205 47.8498 351243.8950 -11.5398 -11.7070 LDB: ============= START OF LOAD BALANCING ============== 98097.1 LDB: ============== END OF LOAD BALANCING =============== 98097.1 LDB: =============== DONE WITH MIGRATION ================ 98097.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98097.5 LDB: Largest compute 2600 load 0.043296 is 13.1% of average load 0.330442 LDB: Average compute 0.012431 is 3.8% of average load 0.330442 LDB: TIME 98097.5 LOAD: AVG 0.330442 MAX 0.35439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98097.5 LOAD: AVG 0.330442 MAX 0.35439 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98097.5 LOAD: AVG 0.330442 MAX 0.349751 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98097.5 LDB: =============== DONE WITH MIGRATION ================ 98097.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48806000 187.751 379.458 -88.4213 379.458 764.969 -267.391 -88.4213 -267.391 242.086 GPRESSURE: 48806000 252.267 130.664 -179.334 246.119 768.96 -303.859 -54.9641 -244.67 290.926 PRESSAVG: 48806000 -34.8492 -31.2105 17.3472 -31.2105 24.2537 -9.9995 17.3472 -9.9995 -26.3113 GPRESSAVG: 48806000 -35.7062 -30.617 16.9063 -29.7227 24.6331 -11.248 17.8068 -10.1319 -27.6109 TIMING: 48806000 CPU: 98097.8, 0.009675/step Wall: 98097.8, 0.009675/step, 3.20887 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48806000 1899.4662 10353.8407 6845.4479 100.7117 -81654.0841 746.6327 0.0000 0.0000 24475.1015 -37232.8835 311.0328 -61707.9850 -37051.9413 309.7873 398.2686 437.3844 349535.7523 -12.3023 -12.8947 PRESSURE: 48806500 -140.504 -9.2189 113.538 -9.2189 26.7398 -247.477 113.538 -247.477 444.288 GPRESSURE: 48806500 -183.256 46.0719 121.608 -78.2486 179.958 -131.879 105.049 -139.962 406.74 PRESSAVG: 48806500 -47.0391 -25.5913 33.1015 -25.5913 10.6069 38.9029 33.1015 38.9029 20.5442 GPRESSAVG: 48806500 -48.3855 -25.3225 34.8517 -24.5314 11.4994 38.9938 32.7633 39.3041 19.4699 TIMING: 48806500 CPU: 98102.6, 0.00964271/step Wall: 98102.6, 0.00964271/step, 3.19682 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48806500 1883.6160 10442.4373 6857.2057 95.4551 -81737.6180 633.7736 0.0000 0.0000 24245.9573 -37579.1730 308.1208 -61825.1303 -37398.7743 309.3322 110.1745 134.4807 348521.5372 -5.2960 -5.8054 PRESSURE: 48807000 -307.627 -336.436 248.896 -336.436 -117.061 -53.6751 248.896 -53.6751 420.932 GPRESSURE: 48807000 -200.281 -192.036 136.388 -313.943 -88.8027 -287.585 237.799 70.1747 360.818 PRESSAVG: 48807000 -40.5529 -49.1417 51.0297 -49.1417 10.0637 86.5761 51.0297 86.5761 1.56121 GPRESSAVG: 48807000 -41.0402 -48.8071 50.6509 -48.0385 9.1973 85.6834 51.9436 85.7649 2.87893 TIMING: 48807000 CPU: 98107.5, 0.00974786/step Wall: 98107.5, 0.00974786/step, 3.23033 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48807000 1870.5480 10391.2903 6937.5428 95.3533 -81533.2651 610.3596 0.0000 0.0000 24543.8262 -37084.3448 311.9061 -61628.1711 -36903.3343 309.2810 -1.2521 23.9114 349661.4651 -9.6427 -9.6547 LDB: ============= START OF LOAD BALANCING ============== 98112.6 LDB: ============== END OF LOAD BALANCING =============== 98112.6 LDB: =============== DONE WITH MIGRATION ================ 98112.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98113 LDB: Largest compute 2982 load 0.042767 is 13.0% of average load 0.329630 LDB: Average compute 0.012420 is 3.8% of average load 0.329630 LDB: TIME 98113 LOAD: AVG 0.32963 MAX 0.352221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98113 LOAD: AVG 0.32963 MAX 0.352221 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98113 LOAD: AVG 0.32963 MAX 0.349033 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98113 LDB: =============== DONE WITH MIGRATION ================ 98113 Info: useSync: 1 useProxySync: 0 PRESSURE: 48807500 53.109 323.119 310.161 323.119 25.0305 215.751 310.161 215.751 -133.643 GPRESSURE: 48807500 156.546 96.0491 289.892 216.984 45.0024 277.95 226.541 11.0708 -195.502 PRESSAVG: 48807500 3.83922 -30.9758 30.4319 -30.9758 40.4385 26.2751 30.4319 26.2751 3.8812 GPRESSAVG: 48807500 2.99845 -31.5503 30.3583 -30.1994 39.9014 25.6326 30.5743 24.4341 3.15442 TIMING: 48807500 CPU: 98112.4, 0.00965505/step Wall: 98112.4, 0.00965504/step, 3.19823 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48807500 1878.4652 10292.8014 6903.8817 100.0155 -81553.4927 843.6073 0.0000 0.0000 24226.2331 -37308.4886 307.8701 -61534.7217 -37130.6997 309.3831 -18.5010 2.0155 350959.3344 16.0530 15.3514 PRESSURE: 48808000 -300.056 36.4622 439.987 36.4622 -435.227 175.388 439.987 175.388 -300.041 GPRESSURE: 48808000 -348.085 66.2503 439.074 -58.1312 -464.597 259.805 299.039 54.71 -182.893 PRESSAVG: 48808000 -17.4651 -60.1726 40.666 -60.1726 -22.445 51.7954 40.666 51.7954 -26.1543 GPRESSAVG: 48808000 -15.3758 -60.7196 39.3123 -62.0283 -22.4025 50.5846 39.6581 51.8647 -27.1658 TIMING: 48808000 CPU: 98117.2, 0.00964208/step Wall: 98117.2, 0.00964208/step, 3.1926 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48808000 1895.1208 10393.4055 6895.1169 96.5851 -80917.1486 257.7838 0.0000 0.0000 24332.8334 -37046.3032 309.2248 -61379.1366 -36867.8984 309.2507 -345.1081 -331.8582 351733.8319 -22.0215 -21.6480 PRESSURE: 48808500 106.244 74.4746 -47.8285 74.4746 250.378 293.013 -47.8285 293.013 76.7426 GPRESSURE: 48808500 165.61 -65.1864 -92.0983 135.144 224.109 375.208 -214.544 411.703 89.4131 PRESSAVG: 48808500 -6.51329 -19.7383 14.8058 -19.7383 -16.5097 58.5854 14.8058 58.5854 5.90842 GPRESSAVG: 48808500 -7.46677 -20.5434 14.5067 -19.182 -16.3203 58.723 14.4125 57.0086 6.61701 TIMING: 48808500 CPU: 98122, 0.00963073/step Wall: 98122, 0.00963073/step, 3.1875 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48808500 1929.3928 10312.3623 6903.2599 84.6346 -81461.0723 574.1600 0.0000 0.0000 24380.7622 -37276.5005 309.8339 -61657.2627 -37094.9649 310.2110 144.4547 159.7107 349419.4442 -5.7049 -5.7234 LDB: ============= START OF LOAD BALANCING ============== 98128.1 LDB: ============== END OF LOAD BALANCING =============== 98128.1 LDB: =============== DONE WITH MIGRATION ================ 98128.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98128.5 LDB: Largest compute 2601 load 0.042198 is 12.8% of average load 0.330010 LDB: Average compute 0.012445 is 3.8% of average load 0.330010 LDB: TIME 98128.5 LOAD: AVG 0.33001 MAX 0.369863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98128.5 LOAD: AVG 0.33001 MAX 0.369863 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98128.5 LOAD: AVG 0.33001 MAX 0.34912 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98128.5 LDB: =============== DONE WITH MIGRATION ================ 98128.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48809000 -243.298 7.76926 -245.12 7.76926 147.295 -248.284 -245.12 -248.284 -447.796 GPRESSURE: 48809000 -81.228 221.761 -218.609 -92.0333 44.964 -69.5135 -343.322 -137.563 -385.922 PRESSAVG: 48809000 10.6267 -26.1862 47.6764 -26.1862 -40.6262 59.5106 47.6764 59.5106 38.5024 GPRESSAVG: 48809000 8.93642 -26.2104 47.192 -23.999 -41.4749 59.0216 46.0225 59.5022 39.009 TIMING: 48809000 CPU: 98126.9, 0.00980016/step Wall: 98126.9, 0.00980016/step, 3.24222 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48809000 1934.8228 10468.4266 6875.6819 93.6547 -81336.2153 452.7474 0.0000 0.0000 24387.8280 -37123.0540 309.9237 -61510.8820 -36943.6009 309.6481 -181.2662 -140.7288 351493.7627 2.8343 2.1568 PRESSURE: 48809500 -351.279 -215.994 431.001 -215.994 -210.665 -56.1126 431.001 -56.1126 309.215 GPRESSURE: 48809500 -238.372 30.1815 428.781 168.249 -298.375 11.4005 122.262 35.9273 289.285 PRESSAVG: 48809500 51.4478 5.04349 44.2246 5.04349 -32.2954 1.77883 44.2246 1.77883 -3.9176 GPRESSAVG: 48809500 52.888 4.69174 42.9399 5.55661 -31.4768 1.75869 45.8648 0.664054 -3.60493 TIMING: 48809500 CPU: 98131.7, 0.00963835/step Wall: 98131.7, 0.00963834/step, 3.18735 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48809500 1888.6299 10448.5646 6981.0238 89.3969 -81040.8873 359.8547 0.0000 0.0000 24309.7728 -36963.6445 308.9318 -61273.4173 -36777.5305 310.1230 -84.2432 -82.4872 350108.8717 5.0783 5.9354 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 -478.211 -201.557 -347.602 -201.557 -76.2284 -213.875 -347.602 -213.875 -194.561 GPRESSURE: 48810000 -467.322 -245.918 -385.577 -172.586 -142.609 -278.855 -376.495 -255.757 -84.4988 PRESSAVG: 48810000 41.7557 50.19 20.0455 50.19 20.5893 -51.3718 20.0455 -51.3718 -9.1925 GPRESSAVG: 48810000 38.1441 49.3941 21.7313 49.0648 21.9659 -50.0079 19.386 -50.8962 -9.11855 TIMING: 48810000 CPU: 98136.6, 0.00969018/step Wall: 98136.6, 0.00969018/step, 3.20314 hours remaining, 3952.265625 MB of memory 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 1909.9589 10453.1600 6902.2986 86.2320 -81149.2870 364.9740 0.0000 0.0000 24378.0658 -37054.5977 309.7996 -61432.6635 -36879.4835 310.7961 -249.6669 -231.4765 350909.7524 17.7175 16.9971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48810000 PRESSURE: 48810500 37.6774 -21.6376 152.976 -21.6376 -143.005 144.671 152.976 144.671 -496.344 GPRESSURE: 48810500 55.1776 59.1162 215.359 -122.049 -295.107 123.538 65.4399 321.177 -285.897 PRESSAVG: 48810500 7.35787 55.7068 -43.3549 55.7068 -24.1557 3.94965 -43.3549 3.94965 -5.66028 GPRESSAVG: 48810500 9.63747 56.7871 -43.5703 56.1347 -24.0645 6.10634 -42.7657 4.67609 -4.2676 TIMING: 48810500 CPU: 98141.4, 0.00966455/step Wall: 98141.4, 0.00966455/step, 3.19333 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48810500 1927.1064 10498.2597 6864.5271 100.2034 -81329.1111 679.3573 0.0000 0.0000 24229.9846 -37029.6724 307.9178 -61259.6571 -36852.1607 309.7722 -200.5572 -175.2753 351293.7315 -7.4860 -6.2315 LDB: ============= START OF LOAD BALANCING ============== 98143.6 LDB: ============== END OF LOAD BALANCING =============== 98143.6 LDB: =============== DONE WITH MIGRATION ================ 98143.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98144 LDB: Largest compute 91 load 0.041874 is 12.7% of average load 0.328892 LDB: Average compute 0.012417 is 3.8% of average load 0.328892 LDB: TIME 98144 LOAD: AVG 0.328892 MAX 0.357425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98144 LOAD: AVG 0.328892 MAX 0.357425 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98144 LOAD: AVG 0.328892 MAX 0.348374 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98144 LDB: =============== DONE WITH MIGRATION ================ 98144 Info: useSync: 1 useProxySync: 0 PRESSURE: 48811000 -587.274 85.4408 225.953 85.4408 -225.768 -214.26 225.953 -214.26 -202.883 GPRESSURE: 48811000 -386.285 -72.3657 252.091 13.2526 -243.837 -133.201 86.1849 -370.106 -292.976 PRESSAVG: 48811000 -3.44665 31.513 -4.24221 31.513 0.590391 -22.0745 -4.24221 -22.0745 -18.4895 GPRESSAVG: 48811000 -3.21727 31.0337 -2.02088 31.7747 -1.27329 -20.5722 -6.87608 -22.5417 -17.2421 TIMING: 48811000 CPU: 98146.2, 0.00971737/step Wall: 98146.2, 0.00971737/step, 3.20943 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48811000 1842.5339 10497.2191 6938.1047 82.0189 -81336.8986 589.5789 0.0000 0.0000 24536.9066 -36850.5365 311.8182 -61387.4432 -36678.8774 310.3433 -338.6414 -307.6994 351840.6649 -7.1153 -7.2442 PRESSURE: 48811500 341.072 6.59561 104.739 6.59561 -153.999 -175.299 104.739 -175.299 21.3163 GPRESSURE: 48811500 418.515 87.2723 111.737 -90.8954 -48.2924 -136.178 -65.4913 -225.917 -133.478 PRESSAVG: 48811500 -12.9527 50.5441 -25.5248 50.5441 1.29052 -27.2306 -25.5248 -27.2306 -4.76371 GPRESSAVG: 48811500 -11.7675 49.697 -25.935 51.33 1.48872 -28.3042 -24.9969 -25.5396 -4.47362 TIMING: 48811500 CPU: 98151, 0.00960015/step Wall: 98151, 0.00960015/step, 3.16938 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48811500 1907.9821 10546.6256 6851.2600 87.8069 -81306.3488 604.0109 0.0000 0.0000 24463.1490 -36845.5143 310.8809 -61308.6634 -36668.6365 310.8605 69.4634 78.9149 351001.7035 -5.4753 -4.9175 PRESSURE: 48812000 61.1123 183.504 124.531 183.504 -212.476 73.9385 124.531 73.9385 392.365 GPRESSURE: 48812000 30.3908 112.346 120.757 385.433 -53.6104 132.83 78.473 34.231 310.779 PRESSAVG: 48812000 44.496 57.6246 18.3061 57.6246 -52.2144 -13.3178 18.3061 -13.3178 -5.38429 GPRESSAVG: 48812000 46.8293 57.1203 18.8748 56.8577 -53.0043 -10.9614 18.6435 -15.1274 -6.20535 TIMING: 48812000 CPU: 98155.9, 0.00973651/step Wall: 98155.9, 0.00973651/step, 3.21305 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48812000 1912.7635 10399.9070 6936.0982 78.5922 -81383.7910 636.4494 0.0000 0.0000 24541.1991 -36878.7816 311.8728 -61419.9808 -36699.4711 310.1793 80.3340 95.8531 350552.2116 -4.3676 -4.1268 LDB: ============= START OF LOAD BALANCING ============== 98159.1 LDB: ============== END OF LOAD BALANCING =============== 98159.1 LDB: =============== DONE WITH MIGRATION ================ 98159.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98159.5 LDB: Largest compute 2615 load 0.043543 is 13.2% of average load 0.330169 LDB: Average compute 0.012421 is 3.8% of average load 0.330169 LDB: TIME 98159.5 LOAD: AVG 0.330169 MAX 0.361638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98159.5 LOAD: AVG 0.330169 MAX 0.361638 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98159.5 LOAD: AVG 0.330169 MAX 0.349652 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98159.5 LDB: =============== DONE WITH MIGRATION ================ 98159.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48812500 -115.572 -212.183 68.5213 -212.183 233.837 116.919 68.5213 116.919 -45.0643 GPRESSURE: 48812500 -129.577 -231.83 207.364 -159.089 183.34 269.105 270.219 149.491 69.4604 PRESSAVG: 48812500 12.6296 40.1842 -14.6873 40.1842 1.1288 -10.2806 -14.6873 -10.2806 -15.8189 GPRESSAVG: 48812500 11.406 41.6303 -15.4554 39.4783 -0.578338 -11.8516 -12.65 -9.9942 -15.9528 TIMING: 48812500 CPU: 98160.8, 0.0096913/step Wall: 98160.8, 0.0096913/step, 3.19678 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48812500 1884.0348 10567.8146 6889.4512 93.0014 -81359.0286 649.3950 0.0000 0.0000 24465.5380 -36809.7937 310.9112 -61275.3317 -36636.8561 310.7299 24.4005 41.0745 352582.3853 -0.6868 -1.7084 PRESSURE: 48813000 -62.1182 -7.7403 -6.02695 -7.7403 -128.944 55.3819 -6.02695 55.3819 473.742 GPRESSURE: 48813000 -19.7799 -83.9701 24.7846 -144.668 -87.9555 -17.3945 -5.44634 156.404 470.293 PRESSAVG: 48813000 62.0684 -42.5262 34.8322 -42.5262 -19.4167 31.6561 34.8322 31.6561 -3.62568 GPRESSAVG: 48813000 62.8208 -43.8329 34.7157 -43.8242 -18.8205 32.1635 34.366 32.8623 -3.82775 TIMING: 48813000 CPU: 98165.6, 0.00964105/step Wall: 98165.6, 0.00964105/step, 3.17887 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48813000 1862.5207 10469.3613 6880.1600 88.3466 -81382.1146 638.9079 0.0000 0.0000 24255.8396 -37186.9785 308.2464 -61442.8181 -37014.3374 309.8475 94.2268 120.8525 351624.4897 13.0087 13.3908 PRESSURE: 48813500 -111.171 -277.507 -524.719 -277.507 -194.969 4.74744 -524.719 4.74744 492.082 GPRESSURE: 48813500 -30.3277 -180.324 -492.647 -57.8599 78.9057 68.1638 -496.991 -114.547 220.827 PRESSAVG: 48813500 -25.1611 -28.38 8.31143 -28.38 16.6115 -4.66686 8.31143 -4.66686 4.47613 GPRESSAVG: 48813500 -25.3088 -27.9019 9.25025 -30.4771 15.4317 -3.50584 8.47217 -6.6405 4.12098 TIMING: 48813500 CPU: 98170.4, 0.00961479/step Wall: 98170.4, 0.00961479/step, 3.16887 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48813500 1950.6406 10398.5640 6889.7527 100.2679 -81383.3409 620.0420 0.0000 0.0000 24487.3150 -36936.7587 311.1880 -61424.0737 -36754.5803 310.3631 61.9807 89.8016 350782.0344 -1.3578 -1.9187 LDB: ============= START OF LOAD BALANCING ============== 98174.5 LDB: ============== END OF LOAD BALANCING =============== 98174.5 LDB: =============== DONE WITH MIGRATION ================ 98174.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98174.9 LDB: Largest compute 2527 load 0.043182 is 13.1% of average load 0.329488 LDB: Average compute 0.012423 is 3.8% of average load 0.329488 LDB: TIME 98174.9 LOAD: AVG 0.329488 MAX 0.368917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98174.9 LOAD: AVG 0.329488 MAX 0.368917 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98174.9 LOAD: AVG 0.329488 MAX 0.348829 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98174.9 LDB: =============== DONE WITH MIGRATION ================ 98174.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48814000 -127.759 -249.515 -242.473 -249.515 520.68 230.942 -242.473 230.942 -60.3462 GPRESSURE: 48814000 47.2009 -163.878 -288.382 -217.19 443.341 189.77 -149.161 238.363 -81.7873 PRESSAVG: 48814000 41.1824 22.5023 35.7394 22.5023 -0.116996 -4.45334 35.7394 -4.45334 -15.8502 GPRESSAVG: 48814000 42.6964 21.9638 35.731 23.0326 -1.13142 -6.87067 37.8009 -1.88101 -14.1296 TIMING: 48814000 CPU: 98175.2, 0.00972482/step Wall: 98175.2, 0.00972482/step, 3.20379 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48814000 1901.4876 10449.6491 6853.7703 92.8203 -81684.5731 705.9726 0.0000 0.0000 24490.3178 -37190.5553 311.2261 -61680.8732 -37010.1490 310.6745 110.8583 136.2517 350720.0237 8.4051 9.1451 PRESSURE: 48814500 -274.881 81.3502 -9.74035 81.3502 -83.172 68.1726 -9.74035 68.1726 334.844 GPRESSURE: 48814500 -165.76 12.6359 80.3556 95.992 -32.7162 -23.207 70.6634 -114.14 237.232 PRESSAVG: 48814500 81.8754 -17.3603 45.0822 -17.3603 -32.1003 -16.8938 45.0822 -16.8938 -18.3871 GPRESSAVG: 48814500 83.1484 -16.7445 43.9018 -17.3202 -31.7717 -14.978 44.4305 -18.693 -18.6941 TIMING: 48814500 CPU: 98180.1, 0.009694/step Wall: 98180.1, 0.009694/step, 3.19229 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48814500 1900.5374 10387.7823 6875.9107 85.9978 -81544.9985 684.8184 0.0000 0.0000 24563.2680 -37046.6840 312.1532 -61609.9519 -36860.9043 310.5799 -7.7364 12.9187 352166.5204 10.4626 10.8942 WRITING COORDINATES TO DCD FILE AT STEP 48815000 WRITING COORDINATES TO RESTART FILE AT STEP 48815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48815000 -10.004 237.333 -102.2 237.333 -781.613 13.0326 -102.2 13.0326 -120.585 GPRESSURE: 48815000 -26.7401 201.586 -6.86923 86.182 -657.956 63.6484 -13.6317 -97.2416 -176.745 PRESSAVG: 48815000 2.17563 -13.3869 27.106 -13.3869 -4.11372 12.7731 27.106 12.7731 3.78838 GPRESSAVG: 48815000 3.64945 -14.2784 29.6094 -14.3462 -2.63641 12.3777 26.7595 12.0279 2.24796 TIMING: 48815000 CPU: 98185, 0.00975075/step Wall: 98185, 0.00975075/step, 3.20962 hours remaining, 3952.265625 MB of memory 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 1877.5768 10322.0684 6923.1712 94.1592 -81297.0862 510.4327 0.0000 0.0000 24367.4239 -37202.2539 309.6644 -61569.6778 -37025.0845 309.7492 -304.0675 -287.1470 349908.5046 0.6168 1.0870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48815000 LDB: ============= START OF LOAD BALANCING ============== 98190.1 LDB: ============== END OF LOAD BALANCING =============== 98190.1 LDB: =============== DONE WITH MIGRATION ================ 98190.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98190.5 LDB: Largest compute 2961 load 0.042417 is 12.8% of average load 0.330261 LDB: Average compute 0.012449 is 3.8% of average load 0.330261 LDB: TIME 98190.5 LOAD: AVG 0.330261 MAX 0.360131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98190.5 LOAD: AVG 0.330261 MAX 0.360131 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98190.5 LOAD: AVG 0.330261 MAX 0.349637 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98190.5 LDB: =============== DONE WITH MIGRATION ================ 98190.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48815500 371.491 -253.056 -337.116 -253.056 -181.563 -169.669 -337.116 -169.669 203.821 GPRESSURE: 48815500 361.496 -154.423 -283.018 -333.556 -142.455 -216.864 -434.71 -129.376 257.526 PRESSAVG: 48815500 26.2767 -31.1111 2.9811 -31.1111 -0.387976 45.7268 2.9811 45.7268 19.4019 GPRESSAVG: 48815500 24.6691 -32.2858 4.36817 -29.7745 -0.418234 45.1313 3.24595 48.1617 20.1453 TIMING: 48815500 CPU: 98189.8, 0.00974803/step Wall: 98189.8, 0.00974803/step, 3.20737 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48815500 1900.6128 10503.5229 6880.0666 85.3823 -81513.4974 626.0836 0.0000 0.0000 24375.1964 -37142.6327 309.7632 -61517.8291 -36959.2411 309.9717 131.2498 158.8555 349421.9888 15.0969 14.7987 PRESSURE: 48816000 -12.9671 290.496 417.842 290.496 -88.2069 172.119 417.842 172.119 159.83 GPRESSURE: 48816000 167.162 368.94 568.068 90.4517 -129.593 90.6774 468.639 234.485 75.4174 PRESSAVG: 48816000 64.7462 -55.7475 22.8839 -55.7475 -28.2579 24.5788 22.8839 24.5788 9.69152 GPRESSAVG: 48816000 62.9728 -54.3179 21.6208 -54.6199 -27.4684 24.1804 23.9102 24.4673 9.47372 TIMING: 48816000 CPU: 98194.7, 0.00965003/step Wall: 98194.7, 0.00965003/step, 3.17379 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48816000 1882.2317 10483.2490 6838.5842 99.1760 -81323.5320 605.7347 0.0000 0.0000 24495.1078 -36919.4487 311.2870 -61414.5565 -36742.2676 311.1204 19.5521 37.6622 350713.5509 15.3933 14.9927 PRESSURE: 48816500 359.062 178.716 -296.264 178.716 -134.95 168.196 -296.264 168.196 77.4093 GPRESSURE: 48816500 404.6 -89.8118 -314.026 73.4093 -125.24 46.0802 -194.176 110.185 72.7478 PRESSAVG: 48816500 31.2145 -58.0972 15.6435 -58.0972 -23.4555 -0.117712 15.6435 -0.117712 -8.78009 GPRESSAVG: 48816500 30.0531 -59.6415 17.2939 -57.3552 -25.9804 1.38659 13.6947 -0.430332 -10.0769 TIMING: 48816500 CPU: 98199.5, 0.00965278/step Wall: 98199.5, 0.00965278/step, 3.17335 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48816500 1923.5190 10382.9410 6844.6653 87.8115 -81160.1463 438.2664 0.0000 0.0000 24421.5759 -37061.3671 310.3526 -61482.9430 -36878.6009 311.0635 100.5074 117.3695 349930.4510 -0.3403 -2.0014 LDB: ============= START OF LOAD BALANCING ============== 98205.6 LDB: ============== END OF LOAD BALANCING =============== 98205.6 LDB: =============== DONE WITH MIGRATION ================ 98205.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98206 LDB: Largest compute 2515 load 0.041973 is 12.7% of average load 0.329758 LDB: Average compute 0.012402 is 3.8% of average load 0.329758 LDB: TIME 98206 LOAD: AVG 0.329758 MAX 0.354192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98206 LOAD: AVG 0.329758 MAX 0.354192 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98206 LOAD: AVG 0.329758 MAX 0.348695 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98206 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98206 PRESSURE: 48817000 -39.3917 -436.381 -56.7157 -436.381 -36.2676 -3.59399 -56.7157 -3.59399 -456.947 GPRESSURE: 48817000 -50.2297 -336.388 -170.471 -345.299 -58.1012 41.785 -88.1176 70.3476 -383.658 PRESSAVG: 48817000 49.9156 -26.7861 -12.2038 -26.7861 -12.8402 49.7645 -12.2038 49.7645 -5.94763 GPRESSAVG: 48817000 49.9443 -25.3328 -12.73 -27.538 -13.6501 50.1461 -11.6018 49.4698 -7.36366 TIMING: 48817000 CPU: 98204.4, 0.00973269/step Wall: 98204.4, 0.00973269/step, 3.19827 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48817000 1909.8729 10394.8831 6902.7512 98.0360 -81396.2112 584.6079 0.0000 0.0000 24524.2150 -36981.8451 311.6569 -61506.0601 -36797.0260 310.4239 -177.5353 -163.9962 350132.0902 10.3759 9.6435 PRESSURE: 48817500 17.917 -340.3 -294.761 -340.3 -431.569 287.257 -294.761 287.257 -272.173 GPRESSURE: 48817500 -2.97416 -224.475 -412.143 -517.309 -386.23 135.041 -296.347 303.701 -254.226 PRESSAVG: 48817500 53.6802 -6.88923 27.4014 -6.88923 -49.0727 53.655 27.4014 53.655 -27.0772 GPRESSAVG: 48817500 54.8129 -5.70153 25.8114 -9.29844 -49.0242 54.1342 25.5325 52.998 -24.879 TIMING: 48817500 CPU: 98209.2, 0.00967673/step Wall: 98209.2, 0.00967673/step, 3.17854 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48817500 1987.6777 10391.3378 6860.2247 91.3371 -81118.9812 477.9832 0.0000 0.0000 24348.3252 -36962.0956 309.4217 -61310.4208 -36785.4644 310.7862 -228.6084 -214.4767 350519.4144 -7.4899 -6.3635 PRESSURE: 48818000 -35.145 -48.3114 -233.701 -48.3114 319.694 383.479 -233.701 383.479 462.309 GPRESSURE: 48818000 183.433 34.3861 -229.398 -152.279 226.296 548.804 -192.748 485.563 369.482 PRESSAVG: 48818000 55.0695 -44.3032 55.4114 -44.3032 -55.6998 -3.90965 55.4114 -3.90965 30.3717 GPRESSAVG: 48818000 57.0237 -46.2122 55.9439 -43.9719 -56.1279 -3.37692 57.9841 -5.51759 31.9243 TIMING: 48818000 CPU: 98214, 0.00969888/step Wall: 98214, 0.00969888/step, 3.18446 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48818000 1866.4010 10461.2675 6851.5880 82.4394 -81312.5503 785.3672 0.0000 0.0000 24375.9060 -36889.5812 309.7722 -61265.4871 -36705.0753 310.9530 248.9529 259.7373 348676.0661 9.9138 10.9400 PRESSURE: 48818500 455.053 -165.342 -256.594 -165.342 246.996 -332.234 -256.594 -332.234 573.963 GPRESSURE: 48818500 560.771 -1.58433 -199.502 -99.0756 223.009 -219.549 -94.9906 -192.096 541.42 PRESSAVG: 48818500 34.8517 -12.1553 26.0814 -12.1553 -39.8638 24.458 26.0814 24.458 5.38052 GPRESSAVG: 48818500 34.4983 -12.9739 27.9184 -11.1059 -40.319 25.4777 27.7301 24.6682 5.18796 TIMING: 48818500 CPU: 98218.9, 0.00963511/step Wall: 98218.9, 0.00963511/step, 3.16219 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48818500 1932.1205 10467.9850 6870.8327 95.9318 -81662.9265 946.2589 0.0000 0.0000 24593.6938 -36756.1038 312.5399 -61349.7976 -36579.4063 311.6262 425.3375 441.7336 350946.1010 0.1228 -0.2109 LDB: ============= START OF LOAD BALANCING ============== 98221.1 LDB: ============== END OF LOAD BALANCING =============== 98221.1 LDB: =============== DONE WITH MIGRATION ================ 98221.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98221.4 LDB: Largest compute 2629 load 0.042166 is 12.8% of average load 0.328861 LDB: Average compute 0.012427 is 3.8% of average load 0.328861 LDB: TIME 98221.4 LOAD: AVG 0.328861 MAX 0.360369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.27 MB LDB: TIME 98221.5 LOAD: AVG 0.328861 MAX 0.360369 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: TIME 98221.5 LOAD: AVG 0.328861 MAX 0.348304 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.27 MB LDB: ============== END OF LOAD BALANCING =============== 98221.5 LDB: =============== DONE WITH MIGRATION ================ 98221.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48819000 27.3663 -395.009 -161.577 -395.009 358.604 194.138 -161.577 194.138 64.1467 GPRESSURE: 48819000 66.5346 -234.496 -46.2566 -388.189 312.53 142.69 -108.254 304.352 117.378 PRESSAVG: 48819000 5.672 68.4475 -22.3369 68.4475 -47.8576 28.2628 -22.3369 28.2628 46.5348 GPRESSAVG: 48819000 4.76299 68.0354 -20.9364 66.1544 -49.0359 29.022 -24.7497 29.9172 46.9447 TIMING: 48819000 CPU: 98223.7, 0.00972185/step Wall: 98223.7, 0.00972185/step, 3.18931 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48819000 1921.6024 10297.2958 6864.9447 106.1558 -81396.6386 730.7118 0.0000 0.0000 24767.3097 -36708.6183 314.7462 -61475.9280 -36521.1669 311.1948 150.0391 165.4810 351712.2370 1.4497 0.8906 PRESSURE: 48819500 -137.403 -49.2368 139.322 -49.2368 139.175 -66.843 139.322 -66.843 223.333 GPRESSURE: 48819500 -96.7606 -175.333 44.6003 -105.089 60.5001 -79.7829 -69.975 34.7232 277.785 PRESSAVG: 48819500 13.7568 -27.5185 -43.338 -27.5185 25.9089 -46.5025 -43.338 -46.5025 -4.83519 GPRESSAVG: 48819500 14.2701 -27.7262 -44.9322 -28.6129 25.2572 -46.327 -41.8588 -47.4671 -5.18557 TIMING: 48819500 CPU: 98228.6, 0.00969283/step Wall: 98228.6, 0.00969283/step, 3.17844 hours remaining, 3952.265625 MB of memory in use. ENERGY: 48819500 1886.4339 10496.4881 6886.1296 105.0402 -81255.9515 693.5048 0.0000 0.0000 24302.1876 -36886.1674 308.8354 -61188.3550 -36706.6820 311.6983 75.0351 80.5080 349481.4605 11.6102 11.4472 PRESSURE: 48820000 -829.265 -0.695523 11.2968 -0.695523 -235.767 -54.3812 11.2968 -54.3812 192.115 GPRESSURE: 48820000 -657.022 -46.5088 -20.5801 96.8524 -176.627 -143.247 47.4427 113.475 87.0346 PRESSAVG: 48820000 22.3862 -11.9085 19.8206 -11.9085 -101.656 18.8325 19.8206 18.8325 2.20637 GPRESSAVG: 48820000 22.757 -10.8665 21.279 -8.73037 -99.9966 18.3746 18.8463 18.2289 2.12364 TIMING: 48820000 CPU: 98233.4, 0.0097445/step Wall: 98233.4, 0.0097445/step, 3.19403 hours remaining, 3952.394531 MB of memory 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 1918.2962 10526.9553 6914.4908 94.1867 -81208.4344 538.5590 0.0000 0.0000 24345.2934 -36870.6530 309.3832 -61215.9463 -36697.3246 310.9793 -290.9724 -248.8716 351265.0492 -25.6879 -25.0386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48820000 WRITING COORDINATES TO DCD FILE AT STEP 48820000 WRITING COORDINATES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 98236.7 LDB: ============== END OF LOAD BALANCING =============== 98236.7 LDB: =============== DONE WITH MIGRATION ================ 98236.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98237 LDB: Largest compute 95 load 0.043551 is 13.2% of average load 0.330521 LDB: Average compute 0.012451 is 3.8% of average load 0.330521 LDB: TIME 98237 LOAD: AVG 0.330521 MAX 0.359163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98237.1 LOAD: AVG 0.330521 MAX 0.359163 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98237.1 LOAD: AVG 0.330521 MAX 0.348254 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98237.1 LDB: =============== DONE WITH MIGRATION ================ 98237.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48820500 -31.9913 94.5419 36.4975 94.5419 129.582 -98.9435 36.4975 -98.9435 179.629 GPRESSURE: 48820500 122.415 332.924 64.0088 49.6404 99.1648 44.748 100.707 -264.439 87.2639 PRESSAVG: 48820500 31.5408 -0.861377 -26.8311 -0.861377 26.7794 -43.1842 -26.8311 -43.1842 37.999 GPRESSAVG: 48820500 33.8189 -0.0739514 -24.8834 -3.01572 26.6195 -45.0856 -28.7445 -44.0962 39.2445 TIMING: 48820500 CPU: 98238.4, 0.0098085/step Wall: 98238.4, 0.00980851/step, 3.21365 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48820500 1859.3060 10409.7812 6883.5254 85.3403 -81649.1067 696.9117 0.0000 0.0000 24410.4231 -37303.8191 310.2108 -61714.2422 -37140.1077 310.2338 92.4066 102.9479 350200.5508 32.1064 33.2276 PRESSURE: 48821000 -277.942 157.276 -200.128 157.276 -115.207 -75.6684 -200.128 -75.6684 334.347 GPRESSURE: 48821000 -154.109 89.6815 -163.798 79.8881 -113.089 -75.469 -124 81.7316 226.816 PRESSAVG: 48821000 25.5027 5.78343 18.8326 5.78343 -57.1831 3.06852 18.8326 3.06852 -11.3186 GPRESSAVG: 48821000 25.2704 8.38347 19.8351 6.96862 -55.9031 3.28866 19.2555 4.68711 -11.6161 TIMING: 48821000 CPU: 98243.2, 0.00968245/step Wall: 98243.2, 0.00968245/step, 3.171 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48821000 1944.7335 10549.9144 6828.5304 85.1181 -81397.5928 516.1988 0.0000 0.0000 24383.8135 -37089.2841 309.8727 -61473.0976 -36915.8509 309.5961 -19.6004 -13.4606 351165.4761 -14.3330 -14.0829 PRESSURE: 48821500 -412.215 125.997 594.005 125.997 -191.818 63.55 594.005 63.55 1.98491 GPRESSURE: 48821500 -380.596 195.241 651.491 226.88 -289.778 36.1912 379.107 36.9089 131.514 PRESSAVG: 48821500 46.2976 -45.1913 47.5512 -45.1913 -22.4272 -17.5254 47.5512 -17.5254 0.635022 GPRESSAVG: 48821500 45.8181 -46.4362 46.7226 -44.6406 -22.3554 -19.7531 47.9551 -15.671 0.946659 TIMING: 48821500 CPU: 98248, 0.00967771/step Wall: 98248, 0.00967771/step, 3.16811 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48821500 1888.2706 10404.1239 6891.3658 75.9628 -81259.9530 436.1914 0.0000 0.0000 24576.5183 -36987.5201 312.3216 -61564.0384 -36796.6229 311.5038 -200.6827 -179.6201 349821.1183 8.1685 8.1364 LDB: ============= START OF LOAD BALANCING ============== 98252.2 LDB: ============== END OF LOAD BALANCING =============== 98252.2 LDB: =============== DONE WITH MIGRATION ================ 98252.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98252.5 LDB: Largest compute 2629 load 0.042277 is 12.8% of average load 0.329733 LDB: Average compute 0.012418 is 3.8% of average load 0.329733 LDB: TIME 98252.6 LOAD: AVG 0.329733 MAX 0.36117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98252.6 LOAD: AVG 0.329733 MAX 0.36117 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98252.6 LOAD: AVG 0.329733 MAX 0.34921 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98252.6 LDB: =============== DONE WITH MIGRATION ================ 98252.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48822000 -360.35 -178.277 -457.948 -178.277 -247.577 -4.99291 -457.948 -4.99291 -279.12 GPRESSURE: 48822000 -299.715 -202.712 -324.482 -108.664 -242.594 50.3547 -406.741 -89.9026 -251.463 PRESSAVG: 48822000 -58.4053 35.2779 -10.485 35.2779 5.66375 -25.755 -10.485 -25.755 -4.05195 GPRESSAVG: 48822000 -59.114 36.8689 -10.3724 36.2528 7.27552 -25.5011 -11.6379 -26.3424 -5.07924 TIMING: 48822000 CPU: 98252.9, 0.00973735/step Wall: 98252.9, 0.00973735/step, 3.18628 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48822000 1956.1384 10567.1811 6843.8159 89.1515 -81270.1684 539.4236 0.0000 0.0000 24286.9755 -36987.4826 308.6420 -61274.4580 -36812.7532 310.4241 -295.6827 -264.5906 351120.8667 -18.9312 -18.9726 PRESSURE: 48822500 240.645 -245.874 -126.742 -245.874 473.342 140.739 -126.742 140.739 -325.856 GPRESSURE: 48822500 162.314 49.3495 -95.7223 -74.5729 583.586 95.8739 -44.4137 145.029 -296.744 PRESSAVG: 48822500 -1.27074 24.6288 -42.7453 24.6288 -10.9709 1.09163 -42.7453 1.09163 -9.5011 GPRESSAVG: 48822500 -2.31162 24.0299 -43.3352 22.9113 -12.7635 -0.455048 -42.6045 1.74533 -9.57328 TIMING: 48822500 CPU: 98257.8, 0.00972318/step Wall: 98257.8, 0.00972318/step, 3.18029 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48822500 1905.5516 10437.3386 6902.5019 88.8213 -81493.4901 736.0331 0.0000 0.0000 24294.4574 -37128.7861 308.7371 -61423.2435 -36945.2313 310.3048 129.3771 149.7186 352138.5554 -7.2476 -8.2161 PRESSURE: 48823000 -286.937 104.981 103.23 104.981 -509.695 -175.29 103.23 -175.29 753.347 GPRESSURE: 48823000 -315.581 30.0453 112.341 51.7246 -388.908 -159.12 241.637 -89.105 708.423 PRESSAVG: 48823000 32.9908 -53.1194 9.18908 -53.1194 -45.8375 33.6087 9.18908 33.6087 -2.64852 GPRESSAVG: 48823000 33.5152 -55.2962 7.22829 -50.9639 -46.5477 34.3117 8.78419 33.8988 -2.81527 TIMING: 48823000 CPU: 98262.7, 0.00979174/step Wall: 98262.7, 0.00979174/step, 3.20135 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48823000 1915.4858 10476.7547 6904.9332 89.1404 -81488.0564 610.1443 0.0000 0.0000 24466.4617 -37025.1363 310.9230 -61491.5980 -36855.2400 310.2416 -14.4283 1.3110 350788.1284 -5.1651 -5.2826 LDB: ============= START OF LOAD BALANCING ============== 98267.7 LDB: ============== END OF LOAD BALANCING =============== 98267.7 LDB: =============== DONE WITH MIGRATION ================ 98267.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98268.1 LDB: Largest compute 2527 load 0.044066 is 13.4% of average load 0.328210 LDB: Average compute 0.012367 is 3.8% of average load 0.328210 LDB: TIME 98268.1 LOAD: AVG 0.32821 MAX 0.351511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98268.1 LOAD: AVG 0.32821 MAX 0.351511 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98268.1 LOAD: AVG 0.32821 MAX 0.347673 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98268.1 LDB: =============== DONE WITH MIGRATION ================ 98268.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48823500 136.738 -103.178 -52.7994 -103.178 55.9611 87.0209 -52.7994 87.0209 110.497 GPRESSURE: 48823500 68.7279 -75.5001 -220.001 67.0291 185.488 120.863 124.699 -24.5829 106.69 PRESSAVG: 48823500 21.3491 -6.96079 -13.8538 -6.96079 -7.56843 59.8069 -13.8538 59.8069 -2.71492 GPRESSAVG: 48823500 21.6213 -7.60511 -15.4182 -7.98788 -6.07192 60.1716 -14.6853 59.8307 -1.20387 TIMING: 48823500 CPU: 98267.5, 0.00969575/step Wall: 98267.5, 0.00969575/step, 3.16862 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48823500 1858.2367 10330.8095 6857.2074 85.1077 -81603.3809 757.5033 0.0000 0.0000 24597.2499 -37117.2665 312.5851 -61714.5163 -36941.9120 310.4834 101.0652 120.3019 351355.5030 3.6886 4.7818 PRESSURE: 48824000 -279.284 61.4682 161.004 61.4682 60.8178 58.9178 161.004 58.9178 366.203 GPRESSURE: 48824000 -236.701 100.816 151.213 27.7179 62.7755 -10.9627 -8.86343 187.167 322.609 PRESSAVG: 48824000 -18.038 -36.7963 14.3344 -36.7963 30.3079 -15.3393 14.3344 -15.3393 16.4531 GPRESSAVG: 48824000 -17.3583 -35.711 15.608 -37.0725 29.5409 -16.0484 13.8175 -14.4735 15.4576 TIMING: 48824000 CPU: 98272.4, 0.00975347/step Wall: 98272.4, 0.00975347/step, 3.18613 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48824000 1897.7400 10499.2659 6890.7627 83.7331 -81270.7480 635.4743 0.0000 0.0000 24360.8104 -36902.9616 309.5803 -61263.7720 -36722.3290 309.9620 49.2457 49.5614 350824.0837 9.5743 9.2134 PRESSURE: 48824500 268.738 -319.207 101.897 -319.207 -397.204 10.2595 101.897 10.2595 -459.754 GPRESSURE: 48824500 167.725 -325.957 51.1797 -217.872 -311.175 -4.55484 302.977 19.6352 -360.837 PRESSAVG: 48824500 16.1439 -3.61391 8.08116 -3.61391 -2.3475 -17.3208 8.08116 -17.3208 -30.6818 GPRESSAVG: 48824500 14.9619 -3.33588 9.00936 -3.06677 -1.98998 -16.7783 6.42095 -17.8983 -29.0609 TIMING: 48824500 CPU: 98277.3, 0.00977458/step Wall: 98277.3, 0.00977458/step, 3.19167 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48824500 1852.8907 10445.5306 6820.1555 88.5329 -80963.0256 399.6264 0.0000 0.0000 24449.9704 -36906.3192 310.7134 -61356.2896 -36731.3571 310.0832 -196.0732 -168.0956 351349.6376 -5.6285 -5.3630 LDB: ============= START OF LOAD BALANCING ============== 98283.4 LDB: ============== END OF LOAD BALANCING =============== 98283.4 LDB: =============== DONE WITH MIGRATION ================ 98283.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98283.8 LDB: Largest compute 2808 load 0.043309 is 13.1% of average load 0.330688 LDB: Average compute 0.012457 is 3.8% of average load 0.330688 LDB: TIME 98283.8 LOAD: AVG 0.330688 MAX 0.35616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98283.8 LOAD: AVG 0.330688 MAX 0.35616 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98283.8 LOAD: AVG 0.330688 MAX 0.350271 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98283.8 LDB: =============== DONE WITH MIGRATION ================ 98283.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48825000 WRITING COORDINATES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48825000 -128.763 -77.4829 -510.376 -77.4829 -368.795 167.963 -510.376 167.963 -122.488 GPRESSURE: 48825000 -175.737 -37.418 -663.344 46.8494 -313.517 268.057 -411.514 158.055 -94.1115 PRESSAVG: 48825000 34.7185 -55.3641 38.8512 -55.3641 44.1417 55.3931 38.8512 55.3931 4.82491 GPRESSAVG: 48825000 34.7568 -56.7419 39.2676 -55.6765 46.0404 55.1927 38.2911 56.6186 2.80981 TIMING: 48825000 CPU: 98282.2, 0.00986487/step Wall: 98282.2, 0.00986487/step, 3.21978 hours remaining, 3952.394531 MB of memory 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 1937.9518 10502.0196 6885.4074 83.0613 -81223.3270 576.6454 0.0000 0.0000 24398.0008 -36840.2408 310.0530 -61238.2415 -36660.9097 311.6174 -206.6820 -194.4554 350994.6183 27.8950 27.8690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48825000 PRESSURE: 48825500 -264.219 73.4248 60.0866 73.4248 -230.577 -129.678 60.0866 -129.678 -644.686 GPRESSURE: 48825500 -228.96 -115.512 -179.624 -3.95252 -198.62 -130.855 160.127 -53.4248 -688.8 PRESSAVG: 48825500 9.97082 -69.4669 -45.2925 -69.4669 8.26991 -5.2556 -45.2925 -5.2556 -6.35739 GPRESSAVG: 48825500 10.4926 -68.4079 -47.1783 -70.194 8.52499 -4.6311 -44.2676 -4.67809 -5.66179 TIMING: 48825500 CPU: 98287.1, 0.00977877/step Wall: 98287.1, 0.00977877/step, 3.19032 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48825500 1897.7049 10474.7089 6882.3330 81.6974 -81129.7913 382.1399 0.0000 0.0000 24373.0924 -37038.1147 309.7364 -61411.2071 -36867.8849 310.6219 -379.8274 -372.1268 350411.6513 3.9611 4.4519 PRESSURE: 48826000 -48.2388 51.686 -186.606 51.686 511.192 293.31 -186.606 293.31 -41.2073 GPRESSURE: 48826000 8.69115 177.525 -221.366 -33.9561 488.618 196.466 -255.622 340.611 9.67054 PRESSAVG: 48826000 -12.1244 -37.4253 20.9794 -37.4253 7.13046 2.52664 20.9794 2.52664 -45.8198 GPRESSAVG: 48826000 -9.95882 -37.293 20.7903 -37.3538 7.07203 2.08922 17.7135 1.43729 -44.2188 TIMING: 48826000 CPU: 98292, 0.00976789/step Wall: 98292, 0.00976789/step, 3.18542 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48826000 1887.3122 10455.1176 6943.7156 90.4625 -81253.6335 523.7973 0.0000 0.0000 24381.0366 -36972.1917 309.8374 -61353.2283 -36796.8616 310.4009 140.5820 168.9932 350388.8912 -16.9379 -15.7019 PRESSURE: 48826500 129.305 -45.4529 17.4988 -45.4529 213.973 -293.082 17.4988 -293.082 -392.899 GPRESSURE: 48826500 193.544 -38.6943 123.761 204.41 85.9168 -294.11 -189.158 -236.184 -300.731 PRESSAVG: 48826500 -43.6007 -24.6861 34.5895 -24.6861 59.8287 -53.8835 34.5895 -53.8835 17.3188 GPRESSAVG: 48826500 -43.0239 -24.3475 33.669 -23.8538 59.5656 -53.7804 37.3486 -55.8214 17.3835 TIMING: 48826500 CPU: 98296.8, 0.00972172/step Wall: 98296.8, 0.00972172/step, 3.16901 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48826500 1931.1869 10494.5032 6927.8700 84.0623 -81320.7937 567.1879 0.0000 0.0000 24591.8834 -36724.1001 312.5169 -61315.9835 -36553.4747 312.4096 -16.5406 -7.0900 350564.8237 11.1823 11.3084 LDB: ============= START OF LOAD BALANCING ============== 98299 LDB: ============== END OF LOAD BALANCING =============== 98299 LDB: =============== DONE WITH MIGRATION ================ 98299 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98299.4 LDB: Largest compute 2527 load 0.043783 is 13.3% of average load 0.328952 LDB: Average compute 0.012446 is 3.8% of average load 0.328952 LDB: TIME 98299.4 LOAD: AVG 0.328952 MAX 0.357814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98299.4 LOAD: AVG 0.328952 MAX 0.357814 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98299.4 LOAD: AVG 0.328952 MAX 0.34826 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98299.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98299.4 PRESSURE: 48827000 325.823 362.281 211.893 362.281 357.73 -93.4797 211.893 -93.4797 341.943 GPRESSURE: 48827000 321.237 406.203 16.2994 47.2044 370.414 -37.2622 291.056 -64.0683 349.445 PRESSAVG: 48827000 -29.6495 -20.84 -9.12654 -20.84 -15.2538 30.0363 -9.12654 30.0363 26.8 GPRESSAVG: 48827000 -29.225 -21.4117 -8.992 -22.8433 -15.1146 28.9393 -10.7308 29.016 25.3234 TIMING: 48827000 CPU: 98301.7, 0.00975022/step Wall: 98301.7, 0.00975022/step, 3.17695 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48827000 1877.9041 10484.5612 6850.8983 94.4128 -81385.8639 742.2312 0.0000 0.0000 24259.2770 -37076.5793 308.2900 -61335.8563 -36889.2596 310.8156 341.8319 347.0319 349428.8174 -6.0344 -6.3387 PRESSURE: 48827500 455.5 215.296 -65.204 215.296 -50.5742 -118.514 -65.204 -118.514 -556.079 GPRESSURE: 48827500 324.094 414.153 -83.5205 308.321 -66.8356 -18.9217 -186.393 57.127 -419.656 PRESSAVG: 48827500 -7.03116 -49.2424 99.6489 -49.2424 30.598 -11.722 99.6489 -11.722 4.61548 GPRESSAVG: 48827500 -8.30897 -47.0335 99.9602 -50.2854 30.0948 -9.90435 100.017 -11.9249 5.22776 TIMING: 48827500 CPU: 98306.6, 0.00974709/step Wall: 98306.6, 0.00974709/step, 3.17457 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48827500 1948.2023 10438.1883 6834.6797 86.1038 -81659.3054 848.5578 0.0000 0.0000 24700.4078 -36803.1657 313.8960 -61503.5736 -36620.9693 311.0515 -50.3844 -54.1324 351390.3345 9.3941 9.0045 PRESSURE: 48828000 -6.55282 -72.2015 -96.6229 -72.2015 318.977 -47.0995 -96.6229 -47.0995 487.16 GPRESSURE: 48828000 135.017 -89.9793 109.792 -168.146 192.723 -79.0432 -93.5457 -69.8879 516.981 PRESSAVG: 48828000 5.29377 -63.0807 -4.48289 -63.0807 29.8083 19.0703 -4.48289 19.0703 -7.12535 GPRESSAVG: 48828000 5.61004 -63.357 -3.0114 -61.7811 29.2437 19.944 -4.45733 15.9371 -7.83371 TIMING: 48828000 CPU: 98311.5, 0.00973537/step Wall: 98311.5, 0.00973537/step, 3.1694 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48828000 1900.0348 10412.5648 6876.4684 92.6618 -81453.7903 656.3541 0.0000 0.0000 24250.4061 -37265.3004 308.1773 -61515.7064 -37091.8255 310.3599 266.5281 281.5735 350816.9058 9.3256 9.0067 LDB: ============= START OF LOAD BALANCING ============== 98314.6 LDB: ============== END OF LOAD BALANCING =============== 98314.6 LDB: =============== DONE WITH MIGRATION ================ 98314.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98315 LDB: Largest compute 914 load 0.042145 is 12.8% of average load 0.329333 LDB: Average compute 0.012425 is 3.8% of average load 0.329333 LDB: TIME 98315 LOAD: AVG 0.329333 MAX 0.361337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98315 LOAD: AVG 0.329333 MAX 0.361337 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98315 LOAD: AVG 0.329333 MAX 0.348762 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98315 LDB: =============== DONE WITH MIGRATION ================ 98315 Info: useSync: 1 useProxySync: 0 PRESSURE: 48828500 194.329 226.604 108.307 226.604 549.473 -223.118 108.307 -223.118 438.926 GPRESSURE: 48828500 208.586 66.1529 161.134 99.9116 568.426 -186.745 27.1091 -158.851 476.926 PRESSAVG: 48828500 -4.96614 -31.4061 -19.0566 -31.4061 33.9994 -23.587 -19.0566 -23.587 -7.30115 GPRESSAVG: 48828500 -4.63895 -30.8024 -19.4232 -30.9334 35.1898 -25.2943 -19.8621 -22.2724 -7.61883 TIMING: 48828500 CPU: 98316.3, 0.00974678/step Wall: 98316.3, 0.00974678/step, 3.17176 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48828500 1886.7420 10570.3254 6914.4897 100.1087 -81719.3415 1050.2258 0.0000 0.0000 24418.4377 -36779.0122 310.3127 -61197.4499 -36604.7403 310.3929 394.2425 417.9793 350108.2466 7.2441 7.6440 PRESSURE: 48829000 193.915 112.213 -38.8775 112.213 -121.423 -146.398 -38.8775 -146.398 544.97 GPRESSURE: 48829000 111.146 179.023 -70.4804 50.7559 129.067 28.2798 -103.304 -175.621 415.856 PRESSAVG: 48829000 -15.2741 -42.349 5.52503 -42.349 2.35861 -20.7064 5.52503 -20.7064 -7.33255 GPRESSAVG: 48829000 -17.7079 -42.7358 5.38352 -41.7046 2.55246 -21.0738 4.94449 -19.4289 -5.92021 TIMING: 48829000 CPU: 98321.2, 0.00965694/step Wall: 98321.2, 0.00965694/step, 3.14119 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48829000 1952.1179 10427.7079 6867.3660 86.5813 -81153.9400 463.0514 0.0000 0.0000 24370.1584 -36986.9570 309.6991 -61357.1154 -36812.9574 310.8900 205.8206 218.6897 348699.7412 -6.7493 -7.0252 PRESSURE: 48829500 221.894 99.2009 -275.181 99.2009 136.589 -127.872 -275.181 -127.872 -142.05 GPRESSURE: 48829500 224.7 158.936 -145.51 -226.126 74.6138 -245.233 -220.632 82.6378 -23.3375 PRESSAVG: 48829500 61.0685 6.11098 -11.2762 6.11098 -44.4287 -0.043145 -11.2762 -0.043145 23.6309 GPRESSAVG: 48829500 60.7493 3.40863 -11.2495 5.95197 -44.8385 -0.858151 -14.2206 -2.25782 23.9695 TIMING: 48829500 CPU: 98326, 0.00974006/step Wall: 98326, 0.00974006/step, 3.16687 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48829500 1915.9683 10382.0516 6920.9049 98.1976 -81239.1650 602.3123 0.0000 0.0000 24406.7667 -36912.9638 310.1644 -61319.7304 -36731.0793 310.2096 72.1444 91.9920 349088.9421 13.4235 13.2934 LDB: ============= START OF LOAD BALANCING ============== 98330.2 LDB: ============== END OF LOAD BALANCING =============== 98330.2 LDB: =============== DONE WITH MIGRATION ================ 98330.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98330.6 LDB: Largest compute 2637 load 0.042269 is 12.8% of average load 0.330397 LDB: Average compute 0.012445 is 3.8% of average load 0.330397 LDB: TIME 98330.6 LOAD: AVG 0.330397 MAX 0.35078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98330.6 LOAD: AVG 0.330397 MAX 0.35078 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98330.6 LOAD: AVG 0.330397 MAX 0.349068 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98330.6 LDB: =============== DONE WITH MIGRATION ================ 98330.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48830000 WRITING COORDINATES TO RESTART FILE AT STEP 48830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48830000 -21.9354 39.1873 -22.199 39.1873 128.151 -41.7598 -22.199 -41.7598 247.916 GPRESSURE: 48830000 -48.8203 103.86 58.0233 43.168 229.066 -77.4001 -252.699 -9.91071 277.772 PRESSAVG: 48830000 18.3688 15.6979 26.3674 15.6979 -47.333 -13.6555 26.3674 -13.6555 6.26171 GPRESSAVG: 48830000 17.9785 16.5737 26.2183 16.901 -46.8916 -12.807 27.5924 -13.1932 6.38276 TIMING: 48830000 CPU: 98330.9, 0.00978994/step Wall: 98330.9, 0.00978994/step, 3.18173 hours remaining, 3952.394531 MB of memory 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 1888.7317 10473.2542 6873.0746 96.2978 -81038.9592 550.8515 0.0000 0.0000 24370.2788 -36786.4706 309.7007 -61156.7494 -36605.7910 310.8057 118.0439 152.6726 349838.4990 -7.5675 -7.5101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48830000 PRESSURE: 48830500 279.845 150.142 360.15 150.142 457.412 241.42 360.15 241.42 411.735 GPRESSURE: 48830500 334.306 153.739 408.52 228.922 398.612 52.1163 389.592 284.606 435.419 PRESSAVG: 48830500 75.5255 0.512194 26.205 0.512194 -93.7876 8.66848 26.205 8.66848 24.4601 GPRESSAVG: 48830500 76.399 -0.471504 26.3195 -0.955518 -93.748 7.59287 25.1842 7.75051 24.833 TIMING: 48830500 CPU: 98335.8, 0.00975235/step Wall: 98335.8, 0.00975235/step, 3.16816 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48830500 1839.6410 10477.0329 6921.4766 94.4304 -81185.3383 514.7089 0.0000 0.0000 24429.4672 -36908.5813 310.4528 -61338.0485 -36734.8560 311.9293 382.9973 389.4458 350394.2474 2.0660 2.4947 PRESSURE: 48831000 -228.334 89.7733 164.043 89.7733 196.33 284.036 164.043 284.036 -33.9782 GPRESSURE: 48831000 -71.0995 144.291 77.6458 317.315 281.454 95.7116 112.518 100.737 -207.289 PRESSAVG: 48831000 21.717 25.0341 57.1271 25.0341 15.6825 23.061 57.1271 23.061 4.09019 GPRESSAVG: 48831000 21.6554 24.9597 57.0043 26.7402 16.5131 23.7954 55.3013 23.7883 2.39203 TIMING: 48831000 CPU: 98340.7, 0.00979401/step Wall: 98340.7, 0.00979401/step, 3.18033 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48831000 1948.8457 10314.2663 6897.6133 89.3398 -81434.8602 586.7105 0.0000 0.0000 24472.5591 -37125.5255 311.0005 -61598.0846 -36950.1854 310.7323 -21.9940 1.0217 348220.2274 13.8299 13.5202 LDB: ============= START OF LOAD BALANCING ============== 98345.8 LDB: ============== END OF LOAD BALANCING =============== 98345.8 LDB: =============== DONE WITH MIGRATION ================ 98345.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98346.2 LDB: Largest compute 2612 load 0.041878 is 12.7% of average load 0.328755 LDB: Average compute 0.012440 is 3.8% of average load 0.328755 LDB: TIME 98346.2 LOAD: AVG 0.328755 MAX 0.362184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98346.2 LOAD: AVG 0.328755 MAX 0.362184 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98346.2 LOAD: AVG 0.328755 MAX 0.348277 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98346.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98346.2 PRESSURE: 48831500 -758.922 97.6368 -51.2956 97.6368 -364.987 87.1766 -51.2956 87.1766 -138.097 GPRESSURE: 48831500 -528.583 183.301 5.76909 230.918 -460.788 26.2693 -131.587 44.574 -242.739 PRESSAVG: 48831500 12.3958 28.5672 -38.0518 28.5672 -2.23854 36.2005 -38.0518 36.2005 28.0732 GPRESSAVG: 48831500 12.567 28.4866 -38.5631 26.8448 -0.470439 36.9129 -35.7156 37.3544 29.1604 TIMING: 48831500 CPU: 98345.6, 0.00978052/step Wall: 98345.6, 0.00978052/step, 3.17459 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48831500 1904.8226 10480.3638 6878.8491 93.2589 -81180.4405 408.6292 0.0000 0.0000 24636.7272 -36777.7897 313.0867 -61414.5169 -36594.1141 310.8904 -420.6684 -410.7034 349409.9691 12.7435 13.7523 PRESSURE: 48832000 449.373 -103.158 192.069 -103.158 9.78622 392.168 192.069 392.168 8.57916 GPRESSURE: 48832000 454.728 -33.7505 270.698 -7.60211 32.207 340.805 227.285 326.203 6.82305 PRESSAVG: 48832000 34.8587 1.32846 36.4478 1.32846 -35.5993 9.78929 36.4478 9.78929 11.0186 GPRESSAVG: 48832000 37.4019 1.55093 35.9512 0.154947 -38.2582 8.97887 35.5885 10.3375 10.17 TIMING: 48832000 CPU: 98350.4, 0.00970326/step Wall: 98350.4, 0.00970326/step, 3.14817 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48832000 1923.7351 10419.4974 6912.6166 82.2728 -81400.7674 586.7940 0.0000 0.0000 24584.2311 -36891.6205 312.4196 -61475.8516 -36715.8794 312.0128 155.9127 164.5860 349614.2444 3.4260 3.1046 PRESSURE: 48832500 124.511 -412.779 87.5374 -412.779 -447.974 130.231 87.5374 130.231 -357.39 GPRESSURE: 48832500 165.18 -350.048 -39.3054 -448.119 -406.255 142.622 89.9602 224.422 -344.422 PRESSAVG: 48832500 25.8934 -21.9864 17.777 -21.9864 -15.4875 -34.6892 17.777 -34.6892 -5.75258 GPRESSAVG: 48832500 25.0824 -22.4925 16.4077 -21.5515 -14.3307 -35.2668 19.6959 -35.1751 -7.49288 TIMING: 48832500 CPU: 98355.3, 0.00973772/step Wall: 98355.3, 0.00973772/step, 3.158 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48832500 1960.1346 10468.1362 6820.8740 96.5247 -81165.8910 519.9624 0.0000 0.0000 24469.0605 -36831.1986 310.9560 -61300.2591 -36656.7614 310.4043 -226.9511 -195.1656 350742.3731 1.5511 1.0863 LDB: ============= START OF LOAD BALANCING ============== 98361.4 LDB: ============== END OF LOAD BALANCING =============== 98361.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98361.4 LDB: ============= START OF LOAD BALANCING ============== 98361.8 LDB: Largest compute 2527 load 0.043128 is 13.1% of average load 0.329465 LDB: Average compute 0.012394 is 3.8% of average load 0.329465 LDB: TIME 98361.8 LOAD: AVG 0.329465 MAX 0.36008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98361.8 LOAD: AVG 0.329465 MAX 0.36008 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98361.8 LOAD: AVG 0.329465 MAX 0.348733 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98361.8 LDB: =============== DONE WITH MIGRATION ================ 98361.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48833000 48.3244 -121.178 -128.835 -121.178 203.237 -542.441 -128.835 -542.441 72.1316 GPRESSURE: 48833000 106.295 -344.761 -28.0983 -39.4903 146.333 -635.291 -82.9229 -430.842 132.994 PRESSAVG: 48833000 -20.0749 -20.7111 32.5118 -20.7111 -6.81206 -7.5724 32.5118 -7.5724 -3.68551 GPRESSAVG: 48833000 -23.0458 -21.3261 31.8546 -21.4115 -6.40767 -6.85019 33.0096 -8.21836 -2.77556 TIMING: 48833000 CPU: 98360.2, 0.00982483/step Wall: 98360.2, 0.00982484/step, 3.18488 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48833000 1875.2224 10575.0782 6881.7334 93.7709 -81089.1830 560.6324 0.0000 0.0000 24515.2660 -36587.4797 311.5432 -61102.7457 -36409.0404 311.2959 107.8976 128.5406 350580.3164 -10.1908 -10.7430 PRESSURE: 48833500 17.2126 161.32 -378.666 161.32 16.5148 168.599 -378.666 168.599 368.087 GPRESSURE: 48833500 -44.0864 280.676 -230.372 129.504 127.507 31.6156 -386.046 90.8581 296.951 PRESSAVG: 48833500 -26.1729 -8.28068 -43.0209 -8.28068 11.9026 17.4517 -43.0209 17.4517 9.23623 GPRESSAVG: 48833500 -26.5483 -7.05084 -41.3372 -7.72749 9.81675 18.1085 -45.2293 20.111 9.90392 TIMING: 48833500 CPU: 98365, 0.00964737/step Wall: 98365, 0.00964737/step, 3.12602 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48833500 1903.7576 10296.1649 6985.2125 83.9492 -81255.9174 596.0940 0.0000 0.0000 24493.0022 -36897.7369 311.2603 -61390.7391 -36712.6980 311.1599 133.9382 126.7907 350275.8660 -1.6780 -2.2759 PRESSURE: 48834000 121.859 -108.166 -106.501 -108.166 455.912 155.375 -106.501 155.375 -82.8102 GPRESSURE: 48834000 15.2748 -115.696 -61.9884 -185.318 344.987 214.095 -147.883 87.3431 144.669 PRESSAVG: 48834000 52.8211 -60.6211 -17.8075 -60.6211 -73.6581 -0.421557 -17.8075 -0.421557 -12.7872 GPRESSAVG: 48834000 51.4269 -60.6047 -16.2734 -58.5798 -74.729 -0.184954 -16.9211 -1.99755 -13.8015 TIMING: 48834000 CPU: 98369.9, 0.00971412/step Wall: 98369.9, 0.00971412/step, 3.1463 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48834000 1900.0458 10533.8790 6879.2317 84.1530 -81283.8424 609.3818 0.0000 0.0000 24748.7304 -36528.4207 314.5101 -61277.1511 -36341.3079 312.1766 164.9866 168.3102 351630.3160 -11.2080 -12.3679 PRESSURE: 48834500 -309.301 -282.255 -11.7967 -282.255 -45.8409 -30.5948 -11.7967 -30.5948 361.496 GPRESSURE: 48834500 -279.902 -97.0146 -33.6209 -350.405 -56.4898 -59.6707 -98.6616 -79.8389 365.331 PRESSAVG: 48834500 55.8886 -5.11151 15.9013 -5.11151 -25.2356 -0.374492 15.9013 -0.374492 -6.6777 GPRESSAVG: 48834500 55.2376 -4.94874 14.0903 -4.66836 -26.6295 -0.116209 15.3594 -0.344152 -5.62106 TIMING: 48834500 CPU: 98374.8, 0.0097427/step Wall: 98374.8, 0.0097427/step, 3.1542 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48834500 1927.4316 10532.6705 6871.9009 89.5845 -81371.8992 593.4232 0.0000 0.0000 24294.3762 -37062.5122 308.7361 -61356.8884 -36892.4878 311.3800 2.1182 9.6462 351359.9480 7.9917 7.6624 LDB: ============= START OF LOAD BALANCING ============== 98377 LDB: ============== END OF LOAD BALANCING =============== 98377 LDB: =============== DONE WITH MIGRATION ================ 98377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98377.3 LDB: Largest compute 133 load 0.041842 is 12.7% of average load 0.330164 LDB: Average compute 0.012416 is 3.8% of average load 0.330164 LDB: TIME 98377.4 LOAD: AVG 0.330164 MAX 0.356172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98377.4 LOAD: AVG 0.330164 MAX 0.356172 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98377.4 LOAD: AVG 0.330164 MAX 0.349767 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98377.4 LDB: =============== DONE WITH MIGRATION ================ 98377.4 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 -238.939 -86.8401 -189.854 -86.8401 -32.6008 -46.6259 -189.854 -46.6259 -298.714 GPRESSURE: 48835000 -203.699 22.7075 -286.206 -63.1418 18.8101 64.2377 -247.11 79.7329 -264.774 PRESSAVG: 48835000 28.9925 -9.33017 -4.09863 -9.33017 -35.9458 18.7209 -4.09863 18.7209 17.7764 GPRESSAVG: 48835000 29.0692 -10.6224 -4.85643 -10.1898 -34.2894 20.6083 -4.26272 20.0722 19.0645 TIMING: 48835000 CPU: 98379.6, 0.00974819/step Wall: 98379.6, 0.00974819/step, 3.15462 hours remaining, 3952.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48835000 1882.7147 10419.9002 6911.1471 86.2912 -81570.4376 845.9483 0.0000 0.0000 24168.8386 -37255.5974 307.1407 -61424.4361 -37084.4500 308.8332 -190.0848 -149.8878 351311.1125 3.6077 4.6148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48835000 PRESSURE: 48835500 -125.816 199.613 -445.971 199.613 9.98812 -79.1742 -445.971 -79.1742 -339.149 GPRESSURE: 48835500 -168.776 221.802 -490.891 306.871 32.6276 -102.759 -334.134 -166.227 -257.049 PRESSAVG: 48835500 -6.56712 28.7715 1.80327 28.7715 8.33696 54.7477 1.80327 54.7477 -2.72814 GPRESSAVG: 48835500 -8.04 28.3692 0.745824 31.5316 7.04635 54.4222 3.85711 55.3457 -2.56166 TIMING: 48835500 CPU: 98384.5, 0.00968532/step Wall: 98384.5, 0.00968532/step, 3.13293 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48835500 1901.0154 10535.9722 6907.8213 87.0037 -81788.9658 697.6023 0.0000 0.0000 24433.0328 -37226.5181 310.4982 -61659.5509 -37051.6747 309.8335 -151.6591 -131.0655 351107.7650 -0.3194 -1.1851 PRESSURE: 48836000 -364.244 -201.253 -297.858 -201.253 269.037 315.018 -297.858 315.018 290.543 GPRESSURE: 48836000 -131.672 -323.881 -451.343 -212.473 190.278 332.209 -118.544 234.87 214.019 PRESSAVG: 48836000 -32.6687 2.34297 18.715 2.34297 71.7534 7.29482 18.715 7.29482 10.5478 GPRESSAVG: 48836000 -30.1423 3.22077 20.5068 1.15006 72.7306 6.0003 17.5973 10.1238 9.36655 TIMING: 48836000 CPU: 98389.3, 0.00964423/step Wall: 98389.3, 0.00964423/step, 3.1183 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48836000 1853.5431 10396.9244 6828.4951 106.5980 -81742.3705 701.8496 0.0000 0.0000 24657.2422 -37197.7181 313.3474 -61854.9603 -37009.8703 309.6450 65.1118 90.8750 349924.4895 16.5442 17.3183 LDB: ============= START OF LOAD BALANCING ============== 98392.5 LDB: ============== END OF LOAD BALANCING =============== 98392.5 LDB: =============== DONE WITH MIGRATION ================ 98392.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98392.9 LDB: Largest compute 2527 load 0.041498 is 12.6% of average load 0.329683 LDB: Average compute 0.012404 is 3.8% of average load 0.329683 LDB: TIME 98392.9 LOAD: AVG 0.329683 MAX 0.356827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98392.9 LOAD: AVG 0.329683 MAX 0.356827 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98392.9 LOAD: AVG 0.329683 MAX 0.349279 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98392.9 LDB: =============== DONE WITH MIGRATION ================ 98392.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48836500 9.69196 268.781 -251.574 268.781 23.2303 -68.073 -251.574 -68.073 196.697 GPRESSURE: 48836500 -3.88389 -7.72564 -297.403 315.845 111.277 59.1197 -280.545 -22.1414 169.17 PRESSAVG: 48836500 4.6881 -5.88069 -8.39916 -5.88069 5.62355 -8.40253 -8.39916 -8.40253 12.2768 GPRESSAVG: 48836500 3.58282 -6.32694 -9.23115 -7.05137 4.10056 -9.81731 -7.98394 -9.27157 12.9038 TIMING: 48836500 CPU: 98394.2, 0.00978178/step Wall: 98394.2, 0.00978178/step, 3.16142 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48836500 1920.6640 10449.8712 6890.2953 95.5355 -81593.8608 679.2230 0.0000 0.0000 24451.6399 -37106.6319 310.7346 -61558.2718 -36913.0120 310.7539 76.5396 92.1874 350197.8310 7.5295 6.8624 PRESSURE: 48837000 -88.16 -671.053 315.759 -671.053 226.325 133.556 315.759 133.556 232.52 GPRESSURE: 48837000 -71.809 -475.9 330.343 -588.574 248.524 298.456 206.005 202.972 297.905 PRESSAVG: 48837000 17.7751 46.1486 -45.4256 46.1486 21.4961 -73.6355 -45.4256 -73.6355 -1.63154 GPRESSAVG: 48837000 16.6363 45.9699 -45.7603 44.2357 21.4181 -73.4793 -45.1209 -74.8431 -0.900644 TIMING: 48837000 CPU: 98399.1, 0.00974494/step Wall: 98399.1, 0.00974493/step, 3.14816 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48837000 1994.5968 10427.2663 6871.9489 91.2204 -81660.3026 621.0905 0.0000 0.0000 24438.3063 -37215.8732 310.5652 -61654.1795 -37042.2796 310.4730 123.5617 158.2065 349607.7728 12.5466 12.3846 PRESSURE: 48837500 93.4362 -250.847 -54.1801 -250.847 -450.066 -68.1306 -54.1801 -68.1306 -228.118 GPRESSURE: 48837500 64.3039 -180.511 -51.9536 -370.625 -232.261 2.98901 -68.3098 -84.5394 -355.224 PRESSAVG: 48837500 -43.6932 -48.0512 -32.339 -48.0512 51.7151 40.1278 -32.339 40.1278 21.4864 GPRESSAVG: 48837500 -44.4583 -47.1759 -32.3268 -46.1942 51.6942 38.4515 -31.29 39.585 22.5454 TIMING: 48837500 CPU: 98403.9, 0.00967107/step Wall: 98403.9, 0.00967108/step, 3.12295 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48837500 1928.6899 10423.2837 6841.3521 89.4381 -81661.2179 694.8928 0.0000 0.0000 24390.2732 -37293.2881 309.9548 -61683.5614 -37113.8660 309.8768 -194.9159 -174.3938 349845.8181 9.8361 9.9271 LDB: ============= START OF LOAD BALANCING ============== 98408 LDB: ============== END OF LOAD BALANCING =============== 98408 LDB: =============== DONE WITH MIGRATION ================ 98408 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98408.4 LDB: Largest compute 2527 load 0.042021 is 12.8% of average load 0.329300 LDB: Average compute 0.012441 is 3.8% of average load 0.329300 LDB: TIME 98408.4 LOAD: AVG 0.3293 MAX 0.350976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98408.4 LOAD: AVG 0.3293 MAX 0.350976 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98408.4 LOAD: AVG 0.3293 MAX 0.348542 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98408.4 LDB: =============== DONE WITH MIGRATION ================ 98408.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48838000 456.31 112.037 -105.005 112.037 10.6066 -202.615 -105.005 -202.615 -131.724 GPRESSURE: 48838000 458.939 203.678 -195.527 13.6811 -25.211 -355.257 -36.7617 -131.919 -44.527 PRESSAVG: 48838000 -0.614944 11.2897 -14.2839 11.2897 60.4378 13.3881 -14.2839 13.3881 -6.65343 GPRESSAVG: 48838000 -2.02075 10.8325 -16.8821 10.7875 60.6862 13.643 -14.0576 13.0885 -8.02942 TIMING: 48838000 CPU: 98408.8, 0.00973322/step Wall: 98408.8, 0.00973322/step, 3.14167 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48838000 1951.0806 10400.4012 6900.0420 94.4782 -81697.6676 665.7057 0.0000 0.0000 24243.4746 -37442.4853 308.0892 -61685.9599 -37269.9390 308.9042 111.7311 129.7337 348775.2608 17.7231 16.8787 PRESSURE: 48838500 -629.208 90.1099 105.152 90.1099 -479.231 -72.6516 105.152 -72.6516 355.771 GPRESSURE: 48838500 -481.808 120.816 43.2436 46.8481 -267.468 -126.703 44.4984 -109.828 110.468 PRESSAVG: 48838500 -17.6222 58.6985 96.4991 58.6985 -6.02868 8.03992 96.4991 8.03992 37.9219 GPRESSAVG: 48838500 -19.3484 58.9573 97.2685 58.8744 -4.46845 8.46105 94.0607 8.89422 37.8547 TIMING: 48838500 CPU: 98413.7, 0.00978049/step Wall: 98413.7, 0.00978049/step, 3.15557 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48838500 1973.1360 10359.9998 6880.9446 92.8474 -81319.2702 456.6874 0.0000 0.0000 24275.5402 -37280.1147 308.4967 -61555.6550 -37097.7562 309.5099 -250.8893 -212.9363 351003.0670 4.7570 4.6793 PRESSURE: 48839000 -23.0815 -18.0139 -124.874 -18.0139 893.65 146.268 -124.874 146.268 56.9247 GPRESSURE: 48839000 -15.1851 28.3204 -211.682 -183.052 838.537 259.202 -130.499 196.862 182.063 PRESSAVG: 48839000 3.37081 13.2655 -39.7544 13.2655 -60.632 -20.5252 -39.7544 -20.5252 15.0336 GPRESSAVG: 48839000 5.91397 15.1492 -38.303 12.7127 -61.4346 -20.7532 -39.8181 -18.6083 15.9706 TIMING: 48839000 CPU: 98418.6, 0.00981209/step Wall: 98418.6, 0.00981209/step, 3.1644 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48839000 1881.1615 10495.1894 6880.8815 75.7390 -81550.3311 607.7338 0.0000 0.0000 24346.6355 -37262.9905 309.4002 -61609.6260 -37071.2613 308.6476 309.1644 335.1384 350467.6241 -14.0759 -13.1834 LDB: ============= START OF LOAD BALANCING ============== 98423.7 LDB: ============== END OF LOAD BALANCING =============== 98423.7 LDB: =============== DONE WITH MIGRATION ================ 98423.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98424.1 LDB: Largest compute 2615 load 0.044877 is 13.5% of average load 0.331960 LDB: Average compute 0.012503 is 3.8% of average load 0.331960 LDB: TIME 98424.1 LOAD: AVG 0.33196 MAX 0.360539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98424.1 LOAD: AVG 0.33196 MAX 0.360539 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98424.1 LOAD: AVG 0.33196 MAX 0.35172 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98424.1 LDB: =============== DONE WITH MIGRATION ================ 98424.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48839500 -414.6 108.311 -79.4885 108.311 25.0397 427.621 -79.4885 427.621 -782.893 GPRESSURE: 48839500 -289.776 157.809 -113.494 -136 -137.125 347.414 -137.328 468.556 -650.801 PRESSAVG: 48839500 23.3527 2.61093 22.9443 2.61093 9.23896 -37.4176 22.9443 -37.4176 -14.1267 GPRESSAVG: 48839500 23.5311 1.28735 23.0554 3.30565 8.5418 -35.4817 23.3046 -39.5029 -13.0542 TIMING: 48839500 CPU: 98423.5, 0.00980139/step Wall: 98423.5, 0.0098014/step, 3.15959 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48839500 1947.3136 10350.0291 6908.7602 85.8807 -81364.9448 445.2609 0.0000 0.0000 24434.5078 -37193.1923 310.5169 -61627.7001 -37013.8389 309.8935 -390.8178 -359.2341 349252.7448 6.1550 6.3396 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 177.824 83.7753 -215.865 83.7753 135.014 -206.921 -215.865 -206.921 -7.28781 GPRESSURE: 48840000 105.089 56.8937 -260.129 17.4406 269.17 -175.383 -207.666 -132.852 -29.7547 PRESSAVG: 48840000 -3.38111 59.3228 32.7788 59.3228 10.7608 -55.5204 32.7788 -55.5204 -5.66765 GPRESSAVG: 48840000 -6.608 61.3882 33.555 60.2824 12.5653 -56.5072 33.5432 -53.2036 -5.87985 TIMING: 48840000 CPU: 98428.3, 0.00974735/step Wall: 98428.3, 0.00974735/step, 3.14081 hours remaining, 3952.394531 MB of memory 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 1860.4960 10395.7381 6918.8483 93.0905 -81624.6654 682.2387 0.0000 0.0000 24411.3250 -37262.9286 310.2223 -61674.2537 -37078.7483 309.5395 101.8499 114.8350 351031.0020 0.5707 0.0258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48840000 PRESSURE: 48840500 -396.862 -219.587 -351.302 -219.587 269.257 -202.244 -351.302 -202.244 232.306 GPRESSURE: 48840500 -292.769 -102.894 -455.17 -402.07 295.716 -346.728 -531.13 -46.802 197.99 PRESSAVG: 48840500 17.5467 12.3913 38.9407 12.3913 57.1115 1.89765 38.9407 1.89765 -2.91916 GPRESSAVG: 48840500 19.8171 10.6598 39.3645 11.0959 57.4643 1.82327 37.9326 0.698226 -1.32761 TIMING: 48840500 CPU: 98433.2, 0.00974913/step Wall: 98433.2, 0.00974913/step, 3.14003 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48840500 1887.0765 10449.2988 6877.5089 87.1954 -81126.5938 474.9677 0.0000 0.0000 24165.9025 -37184.6440 307.1034 -61350.5464 -37006.7237 309.4245 34.9007 66.9791 349094.8117 23.9130 25.3179 LDB: ============= START OF LOAD BALANCING ============== 98439.3 LDB: ============== END OF LOAD BALANCING =============== 98439.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98439.3 LDB: ============= START OF LOAD BALANCING ============== 98439.7 LDB: Largest compute 2527 load 0.042650 is 12.9% of average load 0.329354 LDB: Average compute 0.012388 is 3.8% of average load 0.329354 LDB: TIME 98439.7 LOAD: AVG 0.329354 MAX 0.354056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98439.7 LOAD: AVG 0.329354 MAX 0.354056 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98439.7 LOAD: AVG 0.329354 MAX 0.348574 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98439.7 LDB: =============== DONE WITH MIGRATION ================ 98439.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48841000 239.076 140.541 309.953 140.541 116.764 -557.264 309.953 -557.264 -72.9479 GPRESSURE: 48841000 59.3048 208.302 130.319 74.2602 308.497 -393.353 368.552 -457.675 -2.29191 PRESSAVG: 48841000 -37.9938 -22.6142 -27.6294 -22.6142 30.6767 -76.5702 -27.6294 -76.5702 -10.1821 GPRESSAVG: 48841000 -40.4492 -21.9479 -27.093 -20.8369 30.2983 -76.7502 -28.7466 -76.753 -9.44241 TIMING: 48841000 CPU: 98438.1, 0.00982046/step Wall: 98438.1, 0.00982046/step, 3.16164 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48841000 1933.0633 10348.9304 6855.6146 73.6517 -81345.2698 672.4118 0.0000 0.0000 24259.1105 -37202.4875 308.2879 -61461.5980 -37034.8917 308.8487 94.2976 121.8367 351689.0603 -5.8331 -6.5311 PRESSURE: 48841500 7.68333 129.711 -267.772 129.711 138.706 406.558 -267.772 406.558 -260.701 GPRESSURE: 48841500 -18.305 32.0866 -342.053 24.8518 131.1 313.638 -160.913 499.452 -193.039 PRESSAVG: 48841500 -121.091 44.7022 11.401 44.7022 88.7115 -27.0161 11.401 -27.0161 15.0811 GPRESSAVG: 48841500 -120.407 44.4647 9.64879 43.7848 87.2832 -28.6384 11.813 -25.8764 14.2006 TIMING: 48841500 CPU: 98443, 0.00970398/step Wall: 98443, 0.00970398/step, 3.1228 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48841500 1948.8595 10483.4038 6923.5422 92.8155 -81435.1338 552.0246 0.0000 0.0000 24365.9054 -37068.5827 309.6451 -61434.4882 -36886.7469 310.0841 -38.1039 -26.7480 351190.6439 -5.7661 -6.3079 PRESSURE: 48842000 12.2838 501.638 -147.711 501.638 322.788 50.3121 -147.711 50.3121 -249.177 GPRESSURE: 48842000 -107.819 285.701 -215.375 492.973 382.068 -30.2139 -129.026 153.897 -115.966 PRESSAVG: 48842000 13.1943 50.0021 -66.3805 50.0021 -3.88551 -22.7274 -66.3805 -22.7274 -27.173 GPRESSAVG: 48842000 12.8454 50.0134 -66.349 48.9825 -2.8862 -22.1986 -66.4022 -23.036 -25.7998 TIMING: 48842000 CPU: 98447.8, 0.00973248/step Wall: 98447.8, 0.00973247/step, 3.13061 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48842000 1928.7805 10495.2399 6840.8317 87.7351 -81271.8474 585.7939 0.0000 0.0000 24353.8057 -36979.6606 309.4913 -61333.4663 -36794.8672 310.8931 28.6317 52.7608 351954.5816 -5.9547 -5.2802 PRESSURE: 48842500 26.5365 -153.221 87.4569 -153.221 -553.585 187.087 87.4569 187.087 -703.084 GPRESSURE: 48842500 -17.4785 -204.95 81.3071 -120.812 -466.547 214.411 65.9994 -92.9854 -750.507 PRESSAVG: 48842500 -43.8908 23.2814 -61.5796 23.2814 33.2237 -5.91504 -61.5796 -5.91504 2.78323 GPRESSAVG: 48842500 -43.1116 22.8451 -61.9777 24.5015 33.7422 -4.45299 -61.4384 -5.7312 0.628237 TIMING: 48842500 CPU: 98452.8, 0.00984179/step Wall: 98452.8, 0.00984179/step, 3.16441 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48842500 1891.4359 10540.1747 6894.1760 97.3889 -81182.8192 535.5202 0.0000 0.0000 24238.1379 -36985.9857 308.0214 -61224.1236 -36809.5397 310.2909 -410.0442 -411.5106 350765.0858 -2.6280 -2.9137 LDB: ============= START OF LOAD BALANCING ============== 98455 LDB: ============== END OF LOAD BALANCING =============== 98455 LDB: =============== DONE WITH MIGRATION ================ 98455 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98455.4 LDB: Largest compute 2527 load 0.043316 is 13.1% of average load 0.330323 LDB: Average compute 0.012431 is 3.8% of average load 0.330323 LDB: TIME 98455.4 LOAD: AVG 0.330323 MAX 0.357563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98455.4 LOAD: AVG 0.330323 MAX 0.357563 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98455.4 LOAD: AVG 0.330323 MAX 0.349336 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98455.4 LDB: =============== DONE WITH MIGRATION ================ 98455.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48843000 488.922 -205.259 27.8739 -205.259 489.624 -7.80711 27.8739 -7.80711 208.839 GPRESSURE: 48843000 483.891 -258.825 -3.90799 -212.009 458.234 11.4178 30.7459 171.062 301.066 PRESSAVG: 48843000 15.3488 12.9478 58.3356 12.9478 45.1974 25.4199 58.3356 25.4199 -1.50622 GPRESSAVG: 48843000 16.2271 15.9076 59.8041 12.1922 45.4286 24.9137 58.6247 27.1384 -1.83292 TIMING: 48843000 CPU: 98457.7, 0.00978994/step Wall: 98457.7, 0.00978994/step, 3.14638 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48843000 1837.0872 10567.2237 6890.0975 92.3983 -81210.4609 560.3445 0.0000 0.0000 24379.3753 -36883.9345 309.8163 -61263.3098 -36707.2386 310.8199 395.7949 414.3971 350171.2684 19.6800 19.9409 PRESSURE: 48843500 -130.089 87.7442 114.884 87.7442 42.8097 -71.5813 114.884 -71.5813 -307.604 GPRESSURE: 48843500 -199.165 50.7778 82.912 8.22632 196.99 -30.8675 -62.2682 70.5305 -309.512 PRESSAVG: 48843500 -24.1826 -55.7723 -1.24829 -55.7723 6.49996 -62.0302 -1.24829 -62.0302 5.45311 GPRESSAVG: 48843500 -23.3274 -54.0662 -3.49231 -55.0946 6.89239 -62.8205 -2.80724 -61.9524 4.45724 TIMING: 48843500 CPU: 98462.5, 0.009743/step Wall: 98462.5, 0.009743/step, 3.12994 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48843500 1863.7769 10396.6874 6873.4249 92.6459 -81245.5957 602.4295 0.0000 0.0000 24084.6972 -37331.9339 306.0715 -61416.6311 -37157.8056 309.8316 -131.6275 -103.8959 352304.8271 -4.0765 -3.9926 PRESSURE: 48844000 92.5244 81.2734 191.771 81.2734 1.66084 144.8 191.771 144.8 -42.4786 GPRESSURE: 48844000 210 29.2027 305.345 -32.8767 -23.2298 160.319 -45.7557 72.796 -101.017 PRESSAVG: 48844000 -32.2295 -54.3399 -16.4714 -54.3399 21.2709 -47.9994 -16.4714 -47.9994 -5.88054 GPRESSAVG: 48844000 -30.1325 -54.2563 -15.0363 -53.9031 22.3521 -47.0082 -15.8567 -49.4574 -7.5175 TIMING: 48844000 CPU: 98467.4, 0.00974706/step Wall: 98467.4, 0.00974706/step, 3.12989 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48844000 1935.7372 10499.1184 6841.7368 84.2037 -81258.9594 507.8681 0.0000 0.0000 24405.2220 -36985.0731 310.1447 -61390.2952 -36812.0438 309.4047 17.2355 28.5844 350563.0704 -5.6130 -5.0993 LDB: ============= START OF LOAD BALANCING ============== 98470.6 LDB: ============== END OF LOAD BALANCING =============== 98470.6 LDB: =============== DONE WITH MIGRATION ================ 98470.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98471 LDB: Largest compute 606 load 0.041793 is 12.7% of average load 0.330367 LDB: Average compute 0.012462 is 3.8% of average load 0.330367 LDB: TIME 98471 LOAD: AVG 0.330367 MAX 0.36228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98471 LOAD: AVG 0.330367 MAX 0.36228 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98471 LOAD: AVG 0.330367 MAX 0.34976 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98471 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98471 PRESSURE: 48844500 6.91247 -56.8433 -331.058 -56.8433 1.66882 68.7993 -331.058 68.7993 119.301 GPRESSURE: 48844500 82.6392 -282.788 -330.618 41.895 125.887 49.601 -189.653 -69.2197 -32.4856 PRESSAVG: 48844500 -16.0504 -53.9971 64.9798 -53.9971 5.7608 40.4044 64.9798 40.4044 -11.504 GPRESSAVG: 48844500 -13.8329 -54.9757 64.4764 -54.6061 3.40324 41.4699 63.5989 42.2704 -10.7729 TIMING: 48844500 CPU: 98472.3, 0.00983102/step Wall: 98472.3, 0.00983102/step, 3.15548 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48844500 1872.1605 10447.1411 6860.0104 91.1614 -81645.3097 768.1589 0.0000 0.0000 24545.8392 -37060.8382 311.9317 -61606.6774 -36886.1850 310.5299 42.6274 58.6800 350453.0725 -7.2645 -7.0675 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 -52.309 -201.166 -214.088 -201.166 22.8357 -265.567 -214.088 -265.567 -29.2082 GPRESSURE: 48845000 -99.622 -54.338 -366.584 -269.635 168.197 -339.96 -202.952 -296.795 -15.9817 PRESSAVG: 48845000 27.0919 -12.8527 -31.9414 -12.8527 36.7639 14.5174 -31.9414 14.5174 -0.122822 GPRESSAVG: 48845000 24.6616 -11.4134 -33.6636 -12.946 36.5323 13.9663 -31.0596 13.6966 -0.624086 TIMING: 48845000 CPU: 98477.3, 0.0099198/step Wall: 98477.3, 0.0099198/step, 3.1826 hours remaining, 3952.394531 MB of memory 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 1852.6246 10325.1980 6934.8533 92.4523 -81326.2447 602.6928 0.0000 0.0000 24511.8536 -37006.5701 311.4998 -61518.4236 -36822.0709 310.6826 -19.5605 17.5312 350792.5598 21.2443 20.1899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48845000 PRESSURE: 48845500 435.513 -62.0603 -206.127 -62.0603 298.858 73.1796 -206.127 73.1796 -352.954 GPRESSURE: 48845500 389.984 -69.0262 -282.041 -171.111 320.907 56.2839 -165.915 268.576 -322.998 PRESSAVG: 48845500 24.4725 2.74363 11.8472 2.74363 -20.1682 -23.5566 11.8472 -23.5566 24.5086 GPRESSAVG: 48845500 24.0321 4.79605 11.1809 3.51434 -21.7113 -23.0042 10.4463 -23.0832 25.9267 TIMING: 48845500 CPU: 98482.2, 0.00973853/step Wall: 98482.2, 0.00973853/step, 3.12309 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48845500 1946.6747 10414.6373 6871.5955 87.6485 -81522.1668 737.0969 0.0000 0.0000 24327.9315 -37136.5824 309.1625 -61464.5139 -36963.2787 311.0289 127.1389 129.2973 349814.0054 9.6043 9.4159 LDB: ============= START OF LOAD BALANCING ============== 98486.3 LDB: ============== END OF LOAD BALANCING =============== 98486.3 LDB: =============== DONE WITH MIGRATION ================ 98486.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98486.7 LDB: Largest compute 2601 load 0.041285 is 12.5% of average load 0.331518 LDB: Average compute 0.012478 is 3.8% of average load 0.331518 LDB: TIME 98486.7 LOAD: AVG 0.331518 MAX 0.353209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98486.7 LOAD: AVG 0.331518 MAX 0.353209 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98486.7 LOAD: AVG 0.331518 MAX 0.350706 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98486.7 LDB: =============== DONE WITH MIGRATION ================ 98486.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48846000 -370.965 138.53 359.716 138.53 -228.803 256.813 359.716 256.813 -860.798 GPRESSURE: 48846000 -323.979 134.034 223.141 -44.5661 -240.117 287.78 289.541 467.265 -809.282 PRESSAVG: 48846000 -5.93812 -20.5292 1.11735 -20.5292 1.94924 27.3196 1.11735 27.3196 15.9733 GPRESSAVG: 48846000 -6.1835 -21.3232 0.722847 -20.4009 1.92782 27.434 1.15611 27.46 17.1975 TIMING: 48846000 CPU: 98487, 0.0097536/step Wall: 98487, 0.0097536/step, 3.12657 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48846000 1892.3671 10406.6074 6867.4334 95.1860 -81418.6650 445.0644 0.0000 0.0000 24236.4426 -37475.5640 307.9999 -61712.0066 -37300.5085 309.9371 -486.8552 -457.7924 349444.6721 3.9948 4.3139 PRESSURE: 48846500 33.7631 354.068 143.738 354.068 -89.0432 102.194 143.738 102.194 418.136 GPRESSURE: 48846500 -53.6313 264.136 154.641 457.256 -14.4737 195.708 33.4287 87.9486 440.042 PRESSAVG: 48846500 2.65554 34.3276 42.8166 34.3276 33.7636 -29.1744 42.8166 -29.1744 2.33494 GPRESSAVG: 48846500 1.17408 31.496 41.8164 33.6288 33.8471 -32.1914 40.5698 -28.1597 2.80282 TIMING: 48846500 CPU: 98491.9, 0.00979153/step Wall: 98491.9, 0.00979153/step, 3.13737 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48846500 1838.3184 10360.6732 6863.9176 94.0714 -81472.4356 474.5609 0.0000 0.0000 24321.1856 -37519.7084 309.0768 -61840.8940 -37346.1427 309.0155 120.9521 123.9790 349284.8850 12.9180 12.6080 PRESSURE: 48847000 -133.379 116.905 -316.284 116.905 598.445 -222.029 -316.284 -222.029 158.104 GPRESSURE: 48847000 -127.839 35.9778 -288.448 237.852 690.566 -122.272 -373.393 -259.748 101.214 PRESSAVG: 48847000 -45.0402 -1.80368 16.3086 -1.80368 34.4696 9.1425 16.3086 9.1425 -4.51888 GPRESSAVG: 48847000 -46.0612 -2.94923 18.9564 -3.15611 37.0032 9.71402 18.2665 8.5396 -5.68024 TIMING: 48847000 CPU: 98496.8, 0.00982528/step Wall: 98496.8, 0.00982528/step, 3.14682 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48847000 1861.5427 10228.9082 6870.8289 90.9222 -81515.6544 854.2929 0.0000 0.0000 24359.9553 -37249.2043 309.5695 -61609.1596 -37073.9293 308.4026 207.7234 221.3136 349382.1729 -5.0298 -4.9127 LDB: ============= START OF LOAD BALANCING ============== 98502 LDB: ============== END OF LOAD BALANCING =============== 98502 LDB: =============== DONE WITH MIGRATION ================ 98502 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98502.4 LDB: Largest compute 2514 load 0.042604 is 12.9% of average load 0.329086 LDB: Average compute 0.012439 is 3.8% of average load 0.329086 LDB: TIME 98502.4 LOAD: AVG 0.329086 MAX 0.357583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98502.4 LOAD: AVG 0.329086 MAX 0.357583 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98502.4 LOAD: AVG 0.329086 MAX 0.347925 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98502.4 LDB: =============== DONE WITH MIGRATION ================ 98502.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48847500 -99.0136 31.4706 21.0034 31.4706 -611.456 -32.9465 21.0034 -32.9465 466.981 GPRESSURE: 48847500 -201.523 -52.5033 50.6096 10.0077 -481.209 -161.117 15.0683 146.344 505.888 PRESSAVG: 48847500 -38.4205 27.9174 -42.0368 27.9174 40.6311 -65.2418 -42.0368 -65.2418 19.7355 GPRESSAVG: 48847500 -40.0392 27.0773 -42.7172 28.0625 39.9585 -64.4626 -41.5368 -66.0681 19.9169 TIMING: 48847500 CPU: 98501.8, 0.00985619/step Wall: 98501.8, 0.00985619/step, 3.15535 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48847500 1878.3119 10392.2072 6802.2445 79.9350 -81020.3024 492.7106 0.0000 0.0000 24206.8533 -37168.0398 307.6238 -61374.8932 -36982.5938 309.3076 -81.1631 -58.9481 349974.1118 7.3154 6.6121 PRESSURE: 48848000 35.9644 90.5586 -80.1993 90.5586 -384.193 -47.7195 -80.1993 -47.7195 233.748 GPRESSURE: 48848000 -25.4045 87.5796 -49.257 286.442 -308.472 -119.992 -114.309 -14.7857 259.216 PRESSAVG: 48848000 -24.6527 18.1195 -2.79975 18.1195 58.6467 27.0481 -2.79975 27.0481 21.2546 GPRESSAVG: 48848000 -26.9273 17.8797 -0.83214 17.7916 58.344 26.1275 -1.9426 28.0812 21.4584 TIMING: 48848000 CPU: 98506.6, 0.00974369/step Wall: 98506.6, 0.00974369/step, 3.11798 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48848000 1899.5760 10466.3038 6876.6125 86.9179 -81476.8583 588.0743 0.0000 0.0000 24479.5959 -37079.7779 311.0899 -61559.3738 -36897.1785 310.1531 -38.1604 -24.8869 351178.6712 18.4162 17.6250 PRESSURE: 48848500 182.678 -117.869 -20.144 -117.869 88.3618 574.755 -20.144 574.755 -351.457 GPRESSURE: 48848500 138.194 -94.3364 -41.2521 -25.6915 129.432 381.937 -105.522 572.363 -294.289 PRESSAVG: 48848500 -0.0121182 -5.919 6.80009 -5.919 6.65717 -15.9342 6.80009 -15.9342 -19.193 GPRESSAVG: 48848500 -0.345726 -6.87118 5.44651 -5.71237 7.03845 -17.5863 6.70143 -16.5969 -20.1331 TIMING: 48848500 CPU: 98511.5, 0.00975348/step Wall: 98511.5, 0.00975348/step, 3.11976 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48848500 1886.2666 10501.3332 6862.8553 94.3978 -81767.9230 771.2818 0.0000 0.0000 24276.2576 -37375.5307 308.5058 -61651.7883 -37200.2386 308.9236 -26.8054 -8.8877 348763.2844 -4.1827 -4.4801 LDB: ============= START OF LOAD BALANCING ============== 98517.6 LDB: ============== END OF LOAD BALANCING =============== 98517.6 LDB: =============== DONE WITH MIGRATION ================ 98517.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98518 LDB: Largest compute 2503 load 0.041394 is 12.5% of average load 0.330680 LDB: Average compute 0.012491 is 3.8% of average load 0.330680 LDB: TIME 98518 LOAD: AVG 0.33068 MAX 0.373558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98518 LOAD: AVG 0.33068 MAX 0.373558 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98518 LOAD: AVG 0.33068 MAX 0.349761 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98518 LDB: =============== DONE WITH MIGRATION ================ 98518 Info: useSync: 1 useProxySync: 0 PRESSURE: 48849000 -230.7 -147.773 210.715 -147.773 -434.511 -35.9076 210.715 -35.9076 -577.36 GPRESSURE: 48849000 -149.788 -187.523 197.476 -100.476 -485.41 -100.668 81.0281 -43.2726 -532.05 PRESSAVG: 48849000 -44.3718 -56.4049 -4.34464 -56.4049 7.22234 69.607 -4.34464 69.607 -1.61298 GPRESSAVG: 48849000 -44.6845 -56.6568 -3.58169 -56.3098 7.36207 69.9634 -4.73103 67.8045 -0.915855 TIMING: 48849000 CPU: 98516.4, 0.0098362/step Wall: 98516.4, 0.0098362/step, 3.14485 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48849000 1908.9970 10497.0120 6842.4197 85.9176 -81461.0785 331.9216 0.0000 0.0000 24463.6529 -37331.1578 310.8873 -61794.8106 -37154.0864 309.0211 -414.1901 -389.0828 350000.2037 -12.9208 -12.7461 PRESSURE: 48849500 -445.812 -244.085 -163.95 -244.085 -158.965 134.262 -163.95 134.262 210.876 GPRESSURE: 48849500 -525.421 -285.587 -141.627 -298.501 -111.906 7.36706 -60.8092 237.085 221.165 PRESSAVG: 48849500 -13.0883 10.9155 13.9206 10.9155 17.52 19.0118 13.9206 19.0118 -21.8715 GPRESSAVG: 48849500 -12.3412 10.551 12.9122 11.4365 18.9434 17.4378 15.0613 20.8046 -23.8749 TIMING: 48849500 CPU: 98521.3, 0.00978216/step Wall: 98521.3, 0.00978216/step, 3.12622 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48849500 1879.9896 10430.2618 6843.0747 77.5838 -81519.9223 541.6322 0.0000 0.0000 24616.4154 -37130.9649 312.8286 -61747.3803 -36942.1136 309.5968 -131.3002 -138.7208 350200.9181 -5.8133 -5.7576 PRESSURE: 48850000 -384.952 450.552 -98.3662 450.552 -130.446 292.3 -98.3662 292.3 634.094 GPRESSURE: 48850000 -205.901 322.348 -148.336 460.194 -128.3 313.871 -247.426 362.415 507.81 PRESSAVG: 48850000 -13.5976 19.0949 -35.2448 19.0949 26.9836 10.5583 -35.2448 10.5583 -22.3826 GPRESSAVG: 48850000 -13.8638 18.8716 -34.4088 16.82 25.9154 10.5101 -34.8776 10.6228 -21.4902 TIMING: 48850000 CPU: 98526.2, 0.00978585/step Wall: 98526.2, 0.00978585/step, 3.12603 hours remaining, 3952.394531 MB of memory 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 1924.5623 10500.8987 6866.9565 89.0463 -81650.9821 628.3853 0.0000 0.0000 24406.2415 -37234.8915 310.1577 -61641.1330 -37041.6508 310.3718 39.5655 57.8697 349080.5156 -2.9989 -3.1462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48850000 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: 48850500 -92.8791 -230.273 -214.543 -230.273 -407.668 72.9027 -214.543 72.9027 430.801 GPRESSURE: 48850500 -19.8352 -386.339 -162.533 -263.501 -294.023 82.5493 -206.568 -33.8335 353.266 PRESSAVG: 48850500 23.616 -91.3572 -2.47483 -91.3572 -32.1958 22.5905 -2.47483 22.5905 22.8937 GPRESSAVG: 48850500 23.4542 -91.8922 -3.28483 -92.1097 -32.8311 22.6374 -1.38688 21.7616 21.6433 TIMING: 48850500 CPU: 98531.1, 0.00969676/step Wall: 98531.1, 0.00969676/step, 3.09623 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48850500 2005.2740 10508.8309 6833.5108 90.2427 -81752.2538 868.4163 0.0000 0.0000 24495.0697 -36950.9093 311.2865 -61445.9790 -36771.7670 310.8767 -23.2488 13.1358 349975.5251 4.7713 4.0888 LDB: ============= START OF LOAD BALANCING ============== 98533.3 LDB: ============== END OF LOAD BALANCING =============== 98533.3 LDB: =============== DONE WITH MIGRATION ================ 98533.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98533.6 LDB: Largest compute 2527 load 0.043595 is 13.2% of average load 0.330680 LDB: Average compute 0.012431 is 3.8% of average load 0.330680 LDB: TIME 98533.7 LOAD: AVG 0.33068 MAX 0.362397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98533.7 LOAD: AVG 0.33068 MAX 0.362397 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98533.7 LOAD: AVG 0.33068 MAX 0.349103 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98533.7 LDB: =============== DONE WITH MIGRATION ================ 98533.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48851000 -471.34 -83.7181 164.65 -83.7181 -10.238 -58.5039 164.65 -58.5039 -608.607 GPRESSURE: 48851000 -347.635 -29.4189 275.306 -165.68 -70.0326 70.1182 80.9612 -75.5788 -638.169 PRESSAVG: 48851000 38.8026 -32.6181 28.4241 -32.6181 -6.03608 28.7535 28.4241 28.7535 -4.90896 GPRESSAVG: 48851000 40.8766 -32.754 29.8944 -32.6322 -7.25468 28.0478 28.1215 29.6385 -4.57216 TIMING: 48851000 CPU: 98535.9, 0.00974504/step Wall: 98535.9, 0.00974504/step, 3.11029 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48851000 1931.6142 10447.9638 6828.3992 86.5029 -81308.3166 609.8749 0.0000 0.0000 24622.1078 -36781.8537 312.9010 -61403.9615 -36606.4174 311.5553 -363.3950 -351.9456 349307.8322 9.2859 9.6832 PRESSURE: 48851500 -525.024 -249.183 -327.336 -249.183 -40.2595 162.021 -327.336 162.021 -127.303 GPRESSURE: 48851500 -356.632 -116.935 -238.323 -131.398 -87.9225 174.181 -308.334 216.024 -146.523 PRESSAVG: 48851500 -56.4378 -4.326 -26.4992 -4.326 58.6235 -4.74657 -26.4992 -4.74657 -7.92032 GPRESSAVG: 48851500 -56.655 -1.86218 -26.9825 -4.63302 57.5461 -6.49972 -24.3173 -5.69754 -8.28009 TIMING: 48851500 CPU: 98540.8, 0.00975148/step Wall: 98540.8, 0.00975148/step, 3.11099 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48851500 1912.4400 10517.1517 6866.4682 74.9298 -81318.9351 576.7036 0.0000 0.0000 24569.6517 -36801.5901 312.2343 -61371.2418 -36624.9602 312.1114 -230.8622 -197.0261 350174.3246 -1.9115 -2.4630 PRESSURE: 48852000 -75.7927 -140.452 461.901 -140.452 -562.14 -107.008 461.901 -107.008 -99.7103 GPRESSURE: 48852000 -174.508 -179.607 293.753 -47.2034 -458.5 -137.528 481.72 -149.997 -63.8496 PRESSAVG: 48852000 -24.6861 -56.7183 2.36486 -56.7183 43.9726 30.1013 2.36486 30.1013 53.104 GPRESSAVG: 48852000 -25.0547 -57.639 3.9346 -58.3859 44.5686 29.4216 1.12526 28.8676 52.3741 TIMING: 48852000 CPU: 98545.7, 0.00968315/step Wall: 98545.7, 0.00968315/step, 3.08785 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48852000 1932.9851 10563.7178 6901.7390 93.4731 -81231.1970 403.6197 0.0000 0.0000 24636.5540 -36699.1081 313.0845 -61335.6622 -36526.1479 311.4032 -245.8808 -232.2857 349880.6783 24.1302 23.9627 LDB: ============= START OF LOAD BALANCING ============== 98548.8 LDB: ============== END OF LOAD BALANCING =============== 98548.8 LDB: =============== DONE WITH MIGRATION ================ 98548.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98549.2 LDB: Largest compute 91 load 0.041836 is 12.7% of average load 0.329715 LDB: Average compute 0.012467 is 3.8% of average load 0.329715 LDB: TIME 98549.2 LOAD: AVG 0.329715 MAX 0.358474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98549.2 LOAD: AVG 0.329715 MAX 0.358474 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98549.2 LOAD: AVG 0.329715 MAX 0.349228 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98549.2 LDB: =============== DONE WITH MIGRATION ================ 98549.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48852500 304.496 113.435 111.406 113.435 0.936389 218.404 111.406 218.404 127.543 GPRESSURE: 48852500 320.928 -97.9839 240.632 -100.301 125.539 185.89 63.2329 165.614 5.40251 PRESSAVG: 48852500 -77.9525 5.06669 -3.0899 5.06669 40.1295 16.7192 -3.0899 16.7192 2.83711 GPRESSAVG: 48852500 -79.2176 7.35169 -4.25631 5.54923 40.823 16.9681 -0.791083 15.3661 4.03249 TIMING: 48852500 CPU: 98550.5, 0.00975266/step Wall: 98550.5, 0.00975266/step, 3.10866 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48852500 1897.3848 10643.9652 6826.5013 86.5934 -81517.3415 602.1989 0.0000 0.0000 24399.0668 -37061.6310 310.0665 -61460.6978 -36883.4009 311.9948 144.3253 150.6230 349396.6971 -11.6620 -11.4540 PRESSURE: 48853000 -324.681 -548.618 56.3777 -548.618 -320.809 114.571 56.3777 114.571 947.084 GPRESSURE: 48853000 -339.013 -273.397 -45.8722 -581.962 -288.014 121.01 -48.5323 72.6581 927.703 PRESSAVG: 48853000 5.55719 -60.7709 -11.1528 -60.7709 40.947 -27.2024 -11.1528 -27.2024 12.3254 GPRESSAVG: 48853000 5.15439 -59.2549 -10.6658 -59.0818 40.9129 -26.1132 -13.9435 -26.8803 12.341 TIMING: 48853000 CPU: 98555.4, 0.00981681/step Wall: 98555.4, 0.00981681/step, 3.12774 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48853000 1895.4951 10473.9134 6913.2736 95.8829 -81696.6772 872.4768 0.0000 0.0000 24555.7252 -36889.9102 312.0574 -61445.6354 -36707.9768 310.4265 100.5313 100.2252 349840.9601 19.6098 19.4694 PRESSURE: 48853500 345.792 -258.515 9.76224 -258.515 218.629 -135.964 9.76224 -135.964 276.722 GPRESSURE: 48853500 397.595 -145.388 22.0545 -138.104 129.44 -98.0282 131.819 -247.281 338 PRESSAVG: 48853500 30.8107 -61.5807 -28.7833 -61.5807 -31.5169 -11.2937 -28.7833 -11.2937 0.955773 GPRESSAVG: 48853500 31.6427 -61.5808 -28.1685 -62.9178 -32.2427 -8.77706 -27.715 -11.979 3.24466 TIMING: 48853500 CPU: 98560.3, 0.00981147/step Wall: 98560.3, 0.00981147/step, 3.12468 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48853500 1973.1512 10251.3259 6897.2877 80.8122 -81083.8658 527.5628 0.0000 0.0000 24398.1132 -36955.6127 310.0544 -61353.7259 -36780.1996 309.8372 280.3810 288.3452 350403.5130 0.0832 0.8816 LDB: ============= START OF LOAD BALANCING ============== 98564.5 LDB: ============== END OF LOAD BALANCING =============== 98564.5 LDB: =============== DONE WITH MIGRATION ================ 98564.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98564.9 LDB: Largest compute 130 load 0.042852 is 13.0% of average load 0.329722 LDB: Average compute 0.012435 is 3.8% of average load 0.329722 LDB: TIME 98564.9 LOAD: AVG 0.329722 MAX 0.352436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98564.9 LOAD: AVG 0.329722 MAX 0.352436 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98564.9 LOAD: AVG 0.329722 MAX 0.34905 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98564.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98564.9 PRESSURE: 48854000 16.2197 10.7792 -322.39 10.7792 122.669 229.307 -322.39 229.307 -228.862 GPRESSURE: 48854000 46.3784 52.2572 -327.565 107.641 176.354 263.232 -312.729 302.202 -228.348 PRESSAVG: 48854000 11.7284 -26.2408 -10.5309 -26.2408 -35.4727 30.6289 -10.5309 30.6289 -40.4016 GPRESSAVG: 48854000 12.096 -27.09 -11.1752 -26.212 -34.0278 31.6565 -11.8026 31.3954 -40.6337 TIMING: 48854000 CPU: 98565.2, 0.00975809/step Wall: 98565.2, 0.00975809/step, 3.10633 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48854000 1877.1908 10474.0268 6844.6505 92.9407 -81235.5983 438.6251 0.0000 0.0000 24550.7107 -36957.4538 311.9936 -61508.1644 -36777.6707 309.9833 -29.9912 -1.8719 351159.5575 -21.3819 -20.8552 PRESSURE: 48854500 112.609 -355.061 13.0926 -355.061 -136.77 -284.418 13.0926 -284.418 273.463 GPRESSURE: 48854500 154.928 -316.783 69.085 -340.31 -39.8307 -241.475 52.9236 -180.674 208.285 PRESSAVG: 48854500 -82.7269 -55.9501 22.2951 -55.9501 8.82382 -1.71215 22.2951 -1.71215 -14.9056 GPRESSAVG: 48854500 -83.7306 -56.24 23.0822 -55.612 10.1207 -2.39335 21.4483 0.47037 -16.1738 TIMING: 48854500 CPU: 98570.1, 0.00966218/step Wall: 98570.1, 0.00966218/step, 3.07445 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48854500 1941.9198 10419.2473 6931.5735 91.7748 -81219.7220 487.7478 0.0000 0.0000 24472.1038 -36875.3551 310.9947 -61347.4588 -36700.9279 310.0512 83.1008 107.7942 349462.4199 -29.6029 -29.9279 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 -9.01322 -11.0091 -274.651 -11.0091 -520.436 -33.7372 -274.651 -33.7372 -726.123 GPRESSURE: 48855000 -2.62456 30.0355 -234.49 39.0572 -473.215 55.721 -245.843 -74.2338 -692.514 PRESSAVG: 48855000 -32.6044 -34.9356 7.94429 -34.9356 -17.3711 -2.02309 7.94429 -2.02309 -12.5279 GPRESSAVG: 48855000 -32.851 -34.2756 7.79606 -35.4324 -18.531 -2.10046 9.57733 -2.46296 -12.5706 TIMING: 48855000 CPU: 98574.9, 0.00978635/step Wall: 98574.9, 0.00978635/step, 3.1126 hours remaining, 3952.394531 MB of memory 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 1943.2474 10436.8552 6896.0696 82.9038 -81732.4271 818.2486 0.0000 0.0000 24437.9117 -37117.1909 310.5602 -61555.1027 -36943.8592 310.9678 -418.5240 -389.4513 349341.3914 -20.8344 -21.3175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48855000 LDB: ============= START OF LOAD BALANCING ============== 98580 LDB: ============== END OF LOAD BALANCING =============== 98580 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98580 LDB: ============= START OF LOAD BALANCING ============== 98580.4 LDB: Largest compute 100 load 0.046904 is 14.1% of average load 0.332190 LDB: Average compute 0.012515 is 3.8% of average load 0.332190 LDB: TIME 98580.4 LOAD: AVG 0.33219 MAX 0.37026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98580.5 LOAD: AVG 0.33219 MAX 0.37026 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98580.5 LOAD: AVG 0.33219 MAX 0.350083 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98580.5 LDB: =============== DONE WITH MIGRATION ================ 98580.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48855500 -261.022 -182.847 -73.3096 -182.847 -526.018 4.94798 -73.3096 4.94798 -599.298 GPRESSURE: 48855500 -99.1749 -114.9 -45.7949 -126.166 -504.015 -16.1932 -18.2822 -25.9758 -692.322 PRESSAVG: 48855500 -0.348054 12.6555 -0.266275 12.6555 32.4179 52.5636 -0.266275 52.5636 -15.2666 GPRESSAVG: 48855500 0.296342 10.8646 -1.42053 13.8931 32.9067 53.1418 -1.31808 51.9506 -16.6055 TIMING: 48855500 CPU: 98579.8, 0.00976947/step Wall: 98579.8, 0.00976947/step, 3.10588 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48855500 1911.5579 10502.8771 6864.2079 88.8504 -81529.6802 605.9364 0.0000 0.0000 24384.7749 -37171.4756 309.8849 -61556.2505 -37003.2666 309.7063 -462.1124 -431.8373 348540.2613 5.6011 5.5325 PRESSURE: 48856000 185.215 -82.143 119.751 -82.143 7.36261 144.351 119.751 144.351 -84.77 GPRESSURE: 48856000 288.546 43.2014 124.748 -52.8563 -200.785 135.781 85.8324 28.0277 51.6321 PRESSAVG: 48856000 -5.35139 -7.35278 -8.64174 -7.35278 -15.2004 41.8818 -8.64174 41.8818 -29.877 GPRESSAVG: 48856000 -2.80235 -7.60135 -8.33464 -8.09441 -15.0825 42.6481 -6.91264 41.7818 -32.0334 TIMING: 48856000 CPU: 98584.8, 0.00987664/step Wall: 98584.8, 0.00987664/step, 3.13858 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48856000 1922.6100 10429.1551 6841.6956 98.9444 -81247.3749 441.0075 0.0000 0.0000 24319.6413 -37194.3211 309.0572 -61513.9624 -37015.3402 309.7048 35.9360 46.4642 348850.3262 -16.8096 -16.6394 PRESSURE: 48856500 -232.756 -167.934 -131.641 -167.934 -768.273 -62.3746 -131.641 -62.3746 29.1855 GPRESSURE: 48856500 -175.342 -35.6791 50.8338 -250.484 -777.574 -120.958 -134.193 -146.587 -59.4189 PRESSAVG: 48856500 -9.06062 -39.7011 -34.4209 -39.7011 38.0366 48.411 -34.4209 48.411 -33.2352 GPRESSAVG: 48856500 -9.29424 -41.0645 -33.5919 -39.513 37.5303 48.8272 -33.398 49.5773 -31.6224 TIMING: 48856500 CPU: 98589.7, 0.00978489/step Wall: 98589.7, 0.00978489/step, 3.10806 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48856500 1922.9182 10372.0624 6877.8579 91.7675 -81573.9198 530.1459 0.0000 0.0000 24180.6232 -37598.5446 307.2905 -61779.1677 -37420.9272 309.0481 -323.9479 -337.4450 350000.0356 -1.4197 -1.1288 LDB: ============= START OF LOAD BALANCING ============== 98595.7 LDB: ============== END OF LOAD BALANCING =============== 98595.7 LDB: =============== DONE WITH MIGRATION ================ 98595.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98596.1 LDB: Largest compute 100 load 0.042907 is 13.0% of average load 0.330769 LDB: Average compute 0.012472 is 3.8% of average load 0.330769 LDB: TIME 98596.1 LOAD: AVG 0.330769 MAX 0.358654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98596.1 LOAD: AVG 0.330769 MAX 0.358654 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98596.1 LOAD: AVG 0.330769 MAX 0.349133 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98596.1 LDB: =============== DONE WITH MIGRATION ================ 98596.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48857000 -170.085 -280.507 -136.523 -280.507 88.3773 115.279 -136.523 115.279 -848.114 GPRESSURE: 48857000 -67.6191 -93.2787 -173.398 -358.944 -15.4471 -105.869 -192.495 155.667 -817.66 PRESSAVG: 48857000 -34.0967 49.8354 -35.7662 49.8354 -8.98723 -31.3637 -35.7662 -31.3637 -1.23219 GPRESSAVG: 48857000 -34.0154 48.5793 -36.4628 50.7582 -10.1204 -33.0401 -35.4744 -30.695 -2.28322 TIMING: 48857000 CPU: 98594.5, 0.00969224/step Wall: 98594.5, 0.00969224/step, 3.07729 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48857000 1877.5815 10428.1542 6888.9105 86.1765 -81359.1087 540.8055 0.0000 0.0000 24341.3704 -37196.1101 309.3333 -61537.4806 -37024.9369 308.8378 -309.9405 -300.2422 349389.6639 -14.7720 -15.4730 PRESSURE: 48857500 179.089 26.5241 -167.591 26.5241 -61.4411 226.992 -167.591 226.992 -33.4673 GPRESSURE: 48857500 295.647 -40.5822 -27.5642 -82.6782 -83.9482 298.172 -140.47 174.616 30.8975 PRESSAVG: 48857500 35.5167 -2.60412 -0.0697523 -2.60412 -20.1531 17.0414 -0.0697523 17.0414 -12.4038 GPRESSAVG: 48857500 35.0191 -1.38607 -0.929674 -2.77942 -18.6987 18.4014 0.368741 15.9656 -13.8406 TIMING: 48857500 CPU: 98599.4, 0.00972778/step Wall: 98599.4, 0.00972777/step, 3.08722 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48857500 1902.9462 10464.9838 6868.5445 95.3702 -81322.5096 587.7293 0.0000 0.0000 24253.3910 -37149.5447 308.2152 -61402.9357 -36974.9344 309.0621 28.0603 80.8653 350560.3908 0.9866 0.8266 PRESSURE: 48858000 -241.468 -108.354 -138.564 -108.354 22.129 -349.427 -138.564 -349.427 65.8262 GPRESSURE: 48858000 -262.87 -7.40846 -76.474 -166.128 149.004 -421.545 -144.988 -361.34 11.7897 PRESSAVG: 48858000 16.8562 26.2132 -24.5589 26.2132 35.8981 -5.72274 -24.5589 -5.72274 1.55104 GPRESSAVG: 48858000 16.1458 24.9916 -25.5843 25.3008 36.2226 -5.42592 -24.3112 -4.19106 0.945087 TIMING: 48858000 CPU: 98604.3, 0.00975791/step Wall: 98604.3, 0.00975791/step, 3.09543 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48858000 1911.2930 10438.9393 6901.4239 82.6455 -81286.3557 561.6355 0.0000 0.0000 24296.1225 -37094.2959 308.7583 -61390.4185 -36926.1582 309.4662 -51.1708 -34.0253 350229.2662 18.1018 17.7712 PRESSURE: 48858500 792.301 -35.017 270.936 -35.017 75.7014 -106.604 270.936 -106.604 391.839 GPRESSURE: 48858500 688.046 -137.07 192.607 -255.281 168.873 -137.49 230.458 63.7905 440.64 PRESSAVG: 48858500 -44.226 -26.0486 -8.28625 -26.0486 43.4277 8.20923 -8.28625 8.20923 -2.49326 GPRESSAVG: 48858500 -44.0266 -26.2733 -5.77233 -26.5426 42.0958 7.72862 -7.86497 8.12212 -1.80831 TIMING: 48858500 CPU: 98609.2, 0.00979856/step Wall: 98609.2, 0.00979856/step, 3.10696 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48858500 1859.5803 10320.0333 6823.6978 80.1402 -81651.4019 643.0910 0.0000 0.0000 24265.5295 -37659.3297 308.3695 -61924.8592 -37478.3420 308.5220 419.9471 432.5195 349329.3099 -1.0972 -1.2464 LDB: ============= START OF LOAD BALANCING ============== 98611.3 LDB: ============== END OF LOAD BALANCING =============== 98611.3 LDB: =============== DONE WITH MIGRATION ================ 98611.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98611.7 LDB: Largest compute 100 load 0.049227 is 14.9% of average load 0.329677 LDB: Average compute 0.012468 is 3.8% of average load 0.329677 LDB: TIME 98611.7 LOAD: AVG 0.329677 MAX 0.362955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98611.7 LOAD: AVG 0.329677 MAX 0.362955 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98611.7 LOAD: AVG 0.329677 MAX 0.348157 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98611.7 LDB: =============== DONE WITH MIGRATION ================ 98611.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48859000 -23.8574 -3.73395 -232.452 -3.73395 -119.28 -279.315 -232.452 -279.315 -119.186 GPRESSURE: 48859000 13.1085 -120.327 -366.735 48.9144 -66.7854 -176.28 -149.588 -299.317 -132.936 PRESSAVG: 48859000 -57.5498 11.1903 10.9455 11.1903 17.0758 21.9012 10.9455 21.9012 7.16939 GPRESSAVG: 48859000 -58.5192 13.1292 9.79696 10.0048 17.2422 22.9834 11.519 18.2388 7.07936 TIMING: 48859000 CPU: 98614, 0.00966758/step Wall: 98614, 0.00966758/step, 3.06409 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48859000 1885.6188 10422.9557 6878.9783 89.6869 -81314.4268 642.6968 0.0000 0.0000 24321.3600 -37073.1303 309.0790 -61394.4902 -36901.9008 309.3491 -87.4411 -62.2043 349891.4424 -11.1015 -11.3992 PRESSURE: 48859500 -249.711 157.465 -360.884 157.465 290.781 -251.068 -360.884 -251.068 -201.045 GPRESSURE: 48859500 -198.676 293.912 -401.664 184.841 256.323 -249.301 -213.338 -28.7694 -175.323 PRESSAVG: 48859500 2.04976 30.6625 -9.38684 30.6625 52.8722 -37.7464 -9.38684 -37.7464 13.4137 GPRESSAVG: 48859500 2.35245 29.1801 -8.77688 29.9615 51.6557 -37.8088 -9.53168 -35.6355 14.2567 TIMING: 48859500 CPU: 98618.8, 0.00969922/step Wall: 98618.8, 0.00969922/step, 3.07277 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48859500 1901.1740 10542.6532 6923.2793 84.4903 -81485.1286 532.8629 0.0000 0.0000 24438.1064 -37062.5625 310.5626 -61500.6689 -36882.9874 310.4524 -53.3246 -39.2252 349702.1872 22.7785 22.7549 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 -239.202 38.9641 -22.2252 38.9641 -372.324 -101.036 -22.2252 -101.036 499.575 GPRESSURE: 48860000 -145.064 74.1949 -258.127 -71.5985 -362.19 -96.4301 -13.4002 121.97 441.736 PRESSAVG: 48860000 -26.0047 12.3028 -40.8448 12.3028 1.47367 -14.7975 -40.8448 -14.7975 -19.0591 GPRESSAVG: 48860000 -25.5993 13.172 -41.2095 12.7739 1.21144 -15.2492 -39.1816 -14.0247 -17.0941 TIMING: 48860000 CPU: 98623.8, 0.00998547/step Wall: 98623.8, 0.00998547/step, 3.16207 hours remaining, 3952.394531 MB of memory 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 1904.1194 10444.0414 6925.2561 94.0551 -81272.3603 561.9137 0.0000 0.0000 24271.8775 -37071.0971 308.4502 -61342.9746 -36899.4203 310.1320 -37.3169 -21.8396 349615.9291 -14.5300 -13.8273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48860000 LDB: ============= START OF LOAD BALANCING ============== 98627 LDB: ============== END OF LOAD BALANCING =============== 98627 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98627 LDB: ============= START OF LOAD BALANCING ============== 98627.4 LDB: Largest compute 100 load 0.045330 is 13.8% of average load 0.329065 LDB: Average compute 0.012442 is 3.8% of average load 0.329065 LDB: TIME 98627.4 LOAD: AVG 0.329065 MAX 0.350198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98627.4 LOAD: AVG 0.329065 MAX 0.350198 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98627.4 LOAD: AVG 0.329065 MAX 0.346802 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98627.4 LDB: =============== DONE WITH MIGRATION ================ 98627.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48860500 -167.415 384.689 -82.2687 384.689 279.911 -120.936 -82.2687 -120.936 34.8406 GPRESSURE: 48860500 -7.03006 192.494 -230.618 329.913 229.054 -109.916 -135.564 -242.944 27.3069 PRESSAVG: 48860500 -38.9095 -15.0157 -52.5755 -15.0157 17.1521 -1.59919 -52.5755 -1.59919 -9.0111 GPRESSAVG: 48860500 -39.0428 -15.9915 -54.5219 -14.7534 15.4969 -1.00256 -53.4729 -2.9014 -9.22144 TIMING: 48860500 CPU: 98628.7, 0.00975593/step Wall: 98628.7, 0.00975593/step, 3.08802 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48860500 1917.1552 10518.0020 6858.3004 86.7601 -81040.5508 455.5786 0.0000 0.0000 24347.3879 -36857.3666 309.4098 -61204.7545 -36671.2173 310.9843 49.1121 83.1104 351675.4114 -10.2562 -10.9225 PRESSURE: 48861000 203.295 84.9563 128.894 84.9563 -58.1747 -29.292 128.894 -29.292 -539.349 GPRESSURE: 48861000 304.773 151.512 -44.0319 186.513 -22.5622 -205.488 218.286 156.236 -583.717 PRESSAVG: 48861000 -97.5163 12.0145 8.39026 12.0145 49.998 9.69039 8.39026 9.69039 17.8144 GPRESSAVG: 48861000 -95.5988 11.9561 10.4217 11.5372 48.4273 8.33212 7.06039 10.2305 18.3325 TIMING: 48861000 CPU: 98633.5, 0.0096248/step Wall: 98633.5, 0.0096248/step, 3.04518 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48861000 1884.6886 10529.8968 6954.8908 84.2615 -81546.2816 756.1568 0.0000 0.0000 24683.6061 -36652.7810 313.6825 -61336.3872 -36470.4596 311.3934 -131.4093 -100.5022 351317.7637 -9.9013 -9.6130 PRESSURE: 48861500 -428.76 -173.783 188.62 -173.783 251.593 -106.088 188.62 -106.088 -156.275 GPRESSURE: 48861500 -329.406 -311.511 112.909 -187.331 167.767 -148.556 89.8699 98.8455 -210.814 PRESSAVG: 48861500 -40.0988 -1.07697 73.0742 -1.07697 17.0946 35.9823 73.0742 35.9823 1.595 GPRESSAVG: 48861500 -39.5414 -1.98582 73.4022 -3.50935 18.1541 37.088 71.8315 35.4594 1.42709 TIMING: 48861500 CPU: 98638.4, 0.00973378/step Wall: 98638.4, 0.00973378/step, 3.07831 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48861500 1927.1422 10581.1559 6870.3986 95.4427 -81418.2937 665.1790 0.0000 0.0000 24317.3523 -36961.6230 309.0281 -61278.9753 -36780.9981 311.1209 -111.1475 -124.1511 350619.5337 -7.1364 -6.6534 LDB: ============= START OF LOAD BALANCING ============== 98642.5 LDB: ============== END OF LOAD BALANCING =============== 98642.5 LDB: =============== DONE WITH MIGRATION ================ 98642.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98642.9 LDB: Largest compute 2614 load 0.043454 is 13.2% of average load 0.328669 LDB: Average compute 0.012426 is 3.8% of average load 0.328669 LDB: TIME 98642.9 LOAD: AVG 0.328669 MAX 0.363171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98642.9 LOAD: AVG 0.328669 MAX 0.363171 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98642.9 LOAD: AVG 0.328669 MAX 0.347888 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98642.9 LDB: =============== DONE WITH MIGRATION ================ 98642.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48862000 525.293 -15.8119 -138.821 -15.8119 340.368 13.4409 -138.821 13.4409 -45.9822 GPRESSURE: 48862000 626.004 181.219 -43.0664 -26.2595 366.175 -92.8808 -316.728 -73.221 -119.873 PRESSAVG: 48862000 -60.2655 -3.50816 39.0802 -3.50816 72.6755 22.8195 39.0802 22.8195 16.7796 GPRESSAVG: 48862000 -59.7363 -4.87339 40.6616 -2.75428 72.4544 26.45 40.0094 20.8138 16.0862 TIMING: 48862000 CPU: 98643.3, 0.00983315/step Wall: 98643.3, 0.00983315/step, 3.10837 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48862000 1855.2993 10452.3052 6915.1927 90.3965 -81613.1863 670.8244 0.0000 0.0000 24355.2067 -37273.9614 309.5091 -61629.1680 -37095.3211 310.4660 273.2263 290.7688 350006.8801 9.7299 9.6014 PRESSURE: 48862500 -518.616 1.23782 -366.864 1.23782 -201.289 -222.059 -366.864 -222.059 612.022 GPRESSURE: 48862500 -320.88 -148.334 -287.009 72.4235 -240.209 -152.903 -332.922 -178.284 526.61 PRESSAVG: 48862500 -43.2781 14.9923 -15.3369 14.9923 58.763 6.67143 -15.3369 6.67143 -14.8665 GPRESSAVG: 48862500 -42.9612 16.3693 -15.641 15.4869 58.4357 3.99056 -13.6372 6.81586 -15.4046 TIMING: 48862500 CPU: 98648.1, 0.00967313/step Wall: 98648.1, 0.00967313/step, 3.05644 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48862500 1880.6225 10455.8578 6876.0282 76.7611 -81267.5166 414.8192 0.0000 0.0000 24484.4818 -37078.9460 311.1520 -61563.4278 -36891.2391 310.8823 -35.9609 -11.4930 349642.0662 0.2061 0.0233 PRESSURE: 48863000 458.038 334.32 10.3458 334.32 204.071 -341.399 10.3458 -341.399 41.5154 GPRESSURE: 48863000 485.237 164.689 35.2452 298.788 278.11 -295.266 27.4621 -117.667 77.3046 PRESSAVG: 48863000 6.55811 -28.3873 15.8522 -28.3873 -0.547107 -26.8097 15.8522 -26.8097 -0.486465 GPRESSAVG: 48863000 9.12507 -29.2453 16.7466 -29.9752 -1.99349 -26.2143 14.9127 -27.4997 -1.65949 TIMING: 48863000 CPU: 98653, 0.00969186/step Wall: 98653, 0.00969186/step, 3.06101 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48863000 1951.4961 10317.3392 6823.6379 90.3594 -81283.8310 626.3086 0.0000 0.0000 24532.7586 -36941.9313 311.7655 -61474.6898 -36752.7865 310.7641 234.5414 280.2172 350114.7269 1.8415 1.8240 LDB: ============= START OF LOAD BALANCING ============== 98658.1 LDB: ============== END OF LOAD BALANCING =============== 98658.1 LDB: =============== DONE WITH MIGRATION ================ 98658.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98658.5 LDB: Largest compute 2614 load 0.042153 is 12.8% of average load 0.330228 LDB: Average compute 0.012435 is 3.8% of average load 0.330228 LDB: TIME 98658.5 LOAD: AVG 0.330228 MAX 0.35694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98658.5 LOAD: AVG 0.330228 MAX 0.35694 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98658.5 LOAD: AVG 0.330228 MAX 0.348446 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98658.5 LDB: =============== DONE WITH MIGRATION ================ 98658.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48863500 -357.214 172.546 -119.983 172.546 16.6706 -186.786 -119.983 -186.786 241.938 GPRESSURE: 48863500 -246.25 179.244 -206.479 370.041 19.0292 -128.011 -195.662 32.5292 234.527 PRESSAVG: 48863500 11.0939 -49.0046 78.3236 -49.0046 30.9111 -50.1493 78.3236 -50.1493 -12.3278 GPRESSAVG: 48863500 8.43954 -48.8387 77.9936 -46.2832 31.5595 -50.8874 76.6556 -49.4244 -10.3867 TIMING: 48863500 CPU: 98657.8, 0.00970586/step Wall: 98657.8, 0.00970586/step, 3.06409 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48863500 1918.0212 10464.0720 6872.7410 94.2646 -81332.2572 565.1998 0.0000 0.0000 24433.2711 -36984.6875 310.5012 -61417.9586 -36799.5696 310.1868 -32.8686 2.4353 350741.8023 9.8924 9.8708 PRESSURE: 48864000 -232.229 -276.442 22.6871 -276.442 -541.124 -44.0859 22.6871 -44.0859 -373.041 GPRESSURE: 48864000 -254.265 -207.476 -88.8473 -104.756 -451.713 84.6141 -76.2887 -125.325 -442.354 PRESSAVG: 48864000 -10.4076 -49.1847 -26.4235 -49.1847 -40.3147 -27.4299 -26.4235 -27.4299 -0.195521 GPRESSAVG: 48864000 -10.0704 -50.7341 -27.1255 -49.6432 -38.8926 -26.3455 -25.3396 -28.651 -0.0435595 TIMING: 48864000 CPU: 98662.7, 0.0097983/step Wall: 98662.7, 0.0097983/step, 3.09191 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48864000 1920.2877 10493.3895 6879.4896 86.6523 -81206.2397 488.1117 0.0000 0.0000 24368.7387 -36969.5702 309.6811 -61338.3089 -36801.1178 310.0793 -382.1313 -382.7772 350432.6131 -16.9726 -16.3355 PRESSURE: 48864500 -174.866 162.097 -403.361 162.097 -902.458 -216.251 -403.361 -216.251 607.936 GPRESSURE: 48864500 -193.465 119.92 -427.412 53.6385 -807.691 -220.453 -366.957 -355.571 542.669 PRESSAVG: 48864500 12.8002 -45.8087 -30.6497 -45.8087 10.1796 9.18125 -30.6497 9.18125 5.40344 GPRESSAVG: 48864500 12.5549 -46.8615 -28.5849 -45.3486 10.0007 8.28241 -31.6052 9.26394 6.47311 TIMING: 48864500 CPU: 98667.6, 0.00970564/step Wall: 98667.6, 0.00970564/step, 3.06132 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48864500 1974.9291 10436.4733 6852.5665 87.5722 -81156.9372 472.0637 0.0000 0.0000 24504.9126 -36828.4198 311.4116 -61333.3325 -36649.2625 311.6174 -156.4628 -152.8293 351490.8069 9.4611 9.6762 LDB: ============= START OF LOAD BALANCING ============== 98673.7 LDB: ============== END OF LOAD BALANCING =============== 98673.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98673.7 LDB: ============= START OF LOAD BALANCING ============== 98674.1 LDB: Largest compute 129 load 0.041560 is 12.6% of average load 0.330088 LDB: Average compute 0.012437 is 3.8% of average load 0.330088 LDB: TIME 98674.1 LOAD: AVG 0.330088 MAX 0.370922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98674.1 LOAD: AVG 0.330088 MAX 0.370922 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98674.1 LOAD: AVG 0.330088 MAX 0.349667 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98674.1 LDB: =============== DONE WITH MIGRATION ================ 98674.1 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 -96.2521 21.5858 -239.419 21.5858 -422.974 -188.49 -239.419 -188.49 526.845 GPRESSURE: 48865000 -71.3643 28.3842 -146.921 61.9984 -346.923 -182.714 -302.627 -159.801 506.623 PRESSAVG: 48865000 36.8505 -3.42996 7.47582 -3.42996 -11.3226 -43.3869 7.47582 -43.3869 -11.373 GPRESSAVG: 48865000 36.1712 -1.92593 7.37121 -5.03271 -9.80286 -42.8977 7.77469 -46.369 -12.447 TIMING: 48865000 CPU: 98672.5, 0.00980938/step Wall: 98672.5, 0.00980938/step, 3.09268 hours remaining, 3952.394531 MB of memory 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 1882.3935 10396.2677 6855.2625 86.1124 -81524.4334 927.1815 0.0000 0.0000 24294.7335 -37082.4823 308.7406 -61377.2158 -36909.3195 310.7634 2.5397 29.4454 350175.8401 4.7183 4.6404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48865000 PRESSURE: 48865500 339.663 -41.1262 290.79 -41.1262 271.652 189.177 290.79 189.177 397.358 GPRESSURE: 48865500 358.481 29.8605 356.985 72.4984 317.636 192.335 534.729 234.538 366.943 PRESSAVG: 48865500 56.049 -24.4976 46.944 -24.4976 -40.7756 11.3246 46.944 11.3246 -10.002 GPRESSAVG: 48865500 54.5838 -26.0313 46.3556 -25.2643 -41.8491 11.6857 49.762 9.78837 -11.0189 TIMING: 48865500 CPU: 98677.3, 0.0097006/step Wall: 98677.3, 0.0097006/step, 3.05703 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48865500 1900.7497 10412.5160 6947.5409 90.5140 -81313.3212 584.2273 0.0000 0.0000 24344.8398 -37032.9334 309.3774 -61377.7732 -36854.2419 309.4052 336.2242 347.6869 350813.5136 1.7571 0.5720 PRESSURE: 48866000 362.705 68.0888 -275.207 68.0888 68.3942 -3.16415 -275.207 -3.16415 -820.148 GPRESSURE: 48866000 422.052 95.3822 -277.857 28.9637 -9.76975 53.8037 -197.026 -31.4239 -667.107 PRESSAVG: 48866000 9.10211 -6.02229 -30.7074 -6.02229 -73.7056 -15.0079 -30.7074 -15.0079 -0.622856 GPRESSAVG: 48866000 8.94524 -8.0949 -31.342 -8.68882 -72.7182 -14.559 -30.3042 -16.1975 -1.77142 TIMING: 48866000 CPU: 98682.2, 0.00975278/step Wall: 98682.2, 0.00975278/step, 3.07213 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48866000 1913.1274 10378.0378 6832.2766 92.2992 -81361.0284 679.6158 0.0000 0.0000 24476.2598 -36989.4117 311.0475 -61465.6715 -36814.2042 311.2179 -129.6830 -84.9417 350789.6166 -21.7421 -21.8481 PRESSURE: 48866500 -69.4584 -98.1037 -146.458 -98.1037 -88.3429 415.059 -146.458 415.059 -405.534 GPRESSURE: 48866500 -23.3248 -8.24334 -127.226 -99.6638 -57.7096 163.671 -30.0243 445.23 -418.364 PRESSAVG: 48866500 31.342 -8.47644 -34.1302 -8.47644 21.9535 22.9687 -34.1302 22.9687 13.2281 GPRESSAVG: 48866500 32.2765 -8.90437 -33.1428 -7.26412 23.0373 22.5115 -35.5908 23.5412 12.4821 TIMING: 48866500 CPU: 98687.1, 0.00984852/step Wall: 98687.1, 0.00984852/step, 3.10092 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48866500 1964.4392 10464.7907 6920.5161 77.8839 -81404.1704 668.8563 0.0000 0.0000 24475.6845 -36831.9997 311.0402 -61307.6842 -36658.3256 310.6893 -187.7783 -166.4661 349492.2208 22.1745 22.5986 LDB: ============= START OF LOAD BALANCING ============== 98689.3 LDB: ============== END OF LOAD BALANCING =============== 98689.3 LDB: =============== DONE WITH MIGRATION ================ 98689.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98689.7 LDB: Largest compute 107 load 0.044082 is 13.4% of average load 0.330178 LDB: Average compute 0.012476 is 3.8% of average load 0.330178 LDB: TIME 98689.7 LOAD: AVG 0.330178 MAX 0.360518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98689.7 LOAD: AVG 0.330178 MAX 0.360518 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98689.7 LOAD: AVG 0.330178 MAX 0.349724 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98689.7 LDB: =============== DONE WITH MIGRATION ================ 98689.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48867000 -220.157 346.787 11.7978 346.787 518.601 -20.6996 11.7978 -20.6996 123.795 GPRESSURE: 48867000 -133.842 340.136 63.7788 55.2863 445.929 -112.157 -4.82043 -62.7662 130.009 PRESSAVG: 48867000 60.0058 59.17 -61.7875 59.17 -12.1777 2.84239 -61.7875 2.84239 -44.3439 GPRESSAVG: 48867000 60.204 58.5011 -61.9125 57.5345 -11.3035 2.29955 -62.2963 3.65139 -44.8923 TIMING: 48867000 CPU: 98692, 0.00975098/step Wall: 98692, 0.00975098/step, 3.06885 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48867000 1921.8382 10463.2731 6879.8308 87.4919 -81369.9804 682.1944 0.0000 0.0000 24268.7249 -37066.6271 308.4101 -61335.3520 -36907.0765 310.2687 140.7464 147.3655 349240.4114 1.1614 1.3360 PRESSURE: 48867500 416.296 229.216 -132.043 229.216 -266.917 -262.887 -132.043 -262.887 504.741 GPRESSURE: 48867500 360.948 301.669 -193.845 -22.4725 -243.115 -338.128 -259.384 -239.542 656.727 PRESSAVG: 48867500 17.6411 -7.63962 -30.1618 -7.63962 11.3428 12.4279 -30.1618 12.4279 -12.7016 GPRESSAVG: 48867500 18.3756 -9.03297 -29.5164 -7.71686 10.1807 13.8635 -28.9129 11.2848 -12.2826 TIMING: 48867500 CPU: 98696.9, 0.00975653/step Wall: 98696.9, 0.00975653/step, 3.06924 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48867500 1882.6279 10409.8567 6907.9657 92.5824 -81446.5688 594.7328 0.0000 0.0000 24341.6259 -37217.1774 309.3366 -61558.8034 -37045.7784 309.7150 218.0402 258.1865 350221.4985 5.4274 5.4246 PRESSURE: 48868000 81.9478 -178.684 -4.20952 -178.684 371.757 -121.449 -4.20952 -121.449 -45.8047 GPRESSURE: 48868000 25.3113 -27.0428 -210.029 -186.808 467.268 -15.4446 -0.568905 -67.6245 -23.8861 PRESSAVG: 48868000 11.7255 48.2838 -57.7286 48.2838 12.6186 5.56336 -57.7286 5.56336 3.29538 GPRESSAVG: 48868000 11.4108 49.0298 -61.68 47.7264 12.5434 3.91873 -58.3496 7.68866 3.97039 TIMING: 48868000 CPU: 98701.8, 0.00971362/step Wall: 98701.8, 0.00971362/step, 3.05439 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48868000 1873.8581 10419.8232 6845.9664 81.4361 -81627.0646 877.7968 0.0000 0.0000 24342.3883 -37185.7957 309.3462 -61528.1840 -37003.4548 309.1767 135.9667 156.2309 351680.1326 9.2131 9.3082 LDB: ============= START OF LOAD BALANCING ============== 98704.9 LDB: ============== END OF LOAD BALANCING =============== 98704.9 LDB: =============== DONE WITH MIGRATION ================ 98704.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98705.3 LDB: Largest compute 2547 load 0.043027 is 13.1% of average load 0.328586 LDB: Average compute 0.012392 is 3.8% of average load 0.328586 LDB: TIME 98705.3 LOAD: AVG 0.328586 MAX 0.355607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98705.3 LOAD: AVG 0.328586 MAX 0.355607 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98705.3 LOAD: AVG 0.328586 MAX 0.347337 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98705.3 LDB: =============== DONE WITH MIGRATION ================ 98705.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48868500 -521.741 84.5989 110.939 84.5989 345.853 -295.168 110.939 -295.168 8.94824 GPRESSURE: 48868500 -509.283 245.041 62.3002 99.8254 397.454 -245.444 -0.245451 -146.378 3.13108 PRESSAVG: 48868500 -36.4109 22.6692 5.15477 22.6692 37.7363 -13.2713 5.15477 -13.2713 8.51324 GPRESSAVG: 48868500 -35.1379 25.0345 5.31993 23.4554 37.7774 -13.5023 5.87676 -11.3118 7.88298 TIMING: 48868500 CPU: 98706.6, 0.00964745/step Wall: 98706.6, 0.00964745/step, 3.03225 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48868500 1893.5327 10407.3165 6901.7943 81.8978 -81368.1813 689.7029 0.0000 0.0000 24318.6349 -37075.3024 309.0444 -61393.9373 -36894.3144 309.5610 -55.6468 -36.2326 350737.7139 3.2795 3.5075 PRESSURE: 48869000 -105.522 5.1864 -388.992 5.1864 -55.9636 210.433 -388.992 210.433 -335.668 GPRESSURE: 48869000 -134.163 -132.578 -255.455 76.0988 27.2823 153.327 -274.183 140.795 -341.201 PRESSAVG: 48869000 59.7729 -70.9308 23.0288 -70.9308 -7.05574 -43.3564 23.0288 -43.3564 10.7797 GPRESSAVG: 48869000 58.4648 -69.1195 23.0328 -70.2576 -8.92096 -41.6973 22.1133 -44.8087 9.87908 TIMING: 48869000 CPU: 98711.5, 0.00979185/step Wall: 98711.5, 0.00979185/step, 3.07627 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48869000 1921.6872 10409.7952 6857.4039 93.2994 -81015.6634 332.8053 0.0000 0.0000 24253.0973 -37147.5751 308.2115 -61400.6724 -36969.7838 310.6106 -165.7181 -149.3608 350591.8868 21.1656 19.8076 PRESSURE: 48869500 -104.114 -304.407 27.4123 -304.407 -314.215 -315.319 27.4123 -315.319 -647.404 GPRESSURE: 48869500 -196.324 -238.267 41.6558 -204.245 -291.342 -341.952 147.814 -458.975 -563.5 PRESSAVG: 48869500 34.744 -41.9119 17.9192 -41.9119 -52.4217 8.95294 17.9192 8.95294 16.4338 GPRESSAVG: 48869500 33.2749 -42.7827 17.8864 -42.7982 -51.7669 7.98077 17.5177 6.7563 15.5738 TIMING: 48869500 CPU: 98716.3, 0.00966682/step Wall: 98716.3, 0.00966682/step, 3.03565 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48869500 1898.0604 10412.3788 6861.0463 74.7441 -81342.8271 545.8423 0.0000 0.0000 24453.8299 -37096.9252 310.7625 -61550.7551 -36917.5018 309.6482 -355.2440 -350.3889 350810.3403 -0.4146 -0.9727 LDB: ============= START OF LOAD BALANCING ============== 98720.4 LDB: ============== END OF LOAD BALANCING =============== 98720.4 LDB: =============== DONE WITH MIGRATION ================ 98720.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98720.8 LDB: Largest compute 100 load 0.045330 is 13.7% of average load 0.331499 LDB: Average compute 0.012474 is 3.8% of average load 0.331499 LDB: TIME 98720.8 LOAD: AVG 0.331499 MAX 0.353454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98720.8 LOAD: AVG 0.331499 MAX 0.353454 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98720.8 LOAD: AVG 0.331499 MAX 0.35063 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98720.8 LDB: =============== DONE WITH MIGRATION ================ 98720.8 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 242.065 -1.32269 -201.337 -1.32269 515.23 299.846 -201.337 299.846 476.013 GPRESSURE: 48870000 219.938 -6.54296 -217.511 44.4221 492.323 177.15 39.2581 487.911 542.076 PRESSAVG: 48870000 61.2612 -45.8553 -5.11259 -45.8553 -10.1864 -40.5466 -5.11259 -40.5466 -8.61612 GPRESSAVG: 48870000 61.0313 -45.7083 -5.7115 -44.4917 -11.1821 -40.4958 -4.72785 -38.2763 -8.02714 TIMING: 48870000 CPU: 98721.2, 0.0097225/step Wall: 98721.2, 0.0097225/step, 3.05178 hours remaining, 3952.394531 MB of memory 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 1915.6173 10453.4686 6908.3643 93.7486 -81567.7746 722.4638 0.0000 0.0000 24352.7329 -37121.3790 309.4777 -61474.1119 -36944.0031 308.9736 411.1026 418.1123 348748.4515 14.1529 13.9407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48870000 PRESSURE: 48870500 10.1467 83.8842 24.374 83.8842 293.017 97.6906 24.374 97.6906 -91.7717 GPRESSURE: 48870500 -69.8614 -65.7665 28.5101 -30.1353 507.576 93.8502 -119.27 215.117 -195.551 PRESSAVG: 48870500 16.1768 22.174 -34.0082 22.174 -24.6447 36.04 -34.0082 36.04 -6.99708 GPRESSAVG: 48870500 18.2403 24.5295 -33.3652 19.7699 -23.7215 34.667 -35.3514 36.4738 -6.93859 TIMING: 48870500 CPU: 98726, 0.0096794/step Wall: 98726, 0.0096794/step, 3.03691 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48870500 1870.8497 10460.7018 6944.1441 94.0706 -81119.5809 540.7220 0.0000 0.0000 24395.6320 -36813.4607 310.0229 -61209.0927 -36641.6171 309.7574 70.4638 80.7212 350807.8613 -5.1550 -4.1399 PRESSURE: 48871000 -183.301 38.9603 119.25 38.9603 -407.034 -198.137 119.25 -198.137 -371.909 GPRESSURE: 48871000 -297.441 -42.5653 149.557 -11.2715 -262.001 -101.51 209.278 -34.7188 -370.827 PRESSAVG: 48871000 6.30985 -76.3383 -17.09 -76.3383 30.1211 -8.39992 -17.09 -8.39992 -1.36223 GPRESSAVG: 48871000 6.5197 -76.9715 -17.998 -75.6309 28.4316 -9.06384 -15.7642 -8.3774 -1.65201 TIMING: 48871000 CPU: 98730.9, 0.00973966/step Wall: 98730.9, 0.00973966/step, 3.05446 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48871000 1952.7619 10448.4549 6879.8178 103.5319 -81387.5063 523.9452 0.0000 0.0000 24441.2356 -37037.7590 310.6024 -61478.9946 -36869.3191 311.2126 -320.7481 -310.0898 351597.6549 11.6896 11.0998 LDB: ============= START OF LOAD BALANCING ============== 98736 LDB: ============== END OF LOAD BALANCING =============== 98736 LDB: =============== DONE WITH MIGRATION ================ 98736 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98736.4 LDB: Largest compute 100 load 0.043205 is 13.0% of average load 0.331506 LDB: Average compute 0.012460 is 3.8% of average load 0.331506 LDB: TIME 98736.4 LOAD: AVG 0.331506 MAX 0.358697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98736.4 LOAD: AVG 0.331506 MAX 0.358697 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98736.4 LOAD: AVG 0.331506 MAX 0.35001 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98736.4 LDB: =============== DONE WITH MIGRATION ================ 98736.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48871500 -683.767 -251.904 -169.49 -251.904 -192.328 390.438 -169.49 390.438 -188.571 GPRESSURE: 48871500 -530.167 -399.395 -124.444 -106.983 -166.871 501.682 -4.26641 372.255 -200.798 PRESSAVG: 48871500 -3.00884 14.6126 24.3745 14.6126 24.2419 -7.67193 24.3745 -7.67193 7.63884 GPRESSAVG: 48871500 -3.28541 13.7449 23.7013 15.3408 23.384 -6.71888 24.0344 -9.95354 8.11614 TIMING: 48871500 CPU: 98735.8, 0.00978548/step Wall: 98735.8, 0.00978548/step, 3.06748 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48871500 1878.6282 10546.8417 6840.2468 92.3684 -81346.8501 554.7582 0.0000 0.0000 24572.8041 -36861.2028 312.2744 -61434.0069 -36687.4265 310.5253 -354.8887 -299.2789 349803.3836 9.6240 9.4049 PRESSURE: 48872000 -200.53 -108.083 2.65597 -108.083 -4.86267 -93.5215 2.65597 -93.5215 11.8182 GPRESSURE: 48872000 -228.284 -191.853 -69.7902 19.3988 111.4 -56.0292 77.9377 35.5339 45.7907 PRESSAVG: 48872000 -54.7481 8.22384 19.6511 8.22384 21.9097 3.09202 19.6511 3.09202 -7.39736 GPRESSAVG: 48872000 -56.5451 7.62145 19.4469 9.6066 20.3293 4.35245 19.0148 4.55627 -5.80601 TIMING: 48872000 CPU: 98740.7, 0.00977889/step Wall: 98740.7, 0.00977889/step, 3.06405 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48872000 1901.4464 10325.7476 6793.9368 91.8395 -81653.3195 798.2298 0.0000 0.0000 24324.5880 -37417.5314 309.1200 -61742.1194 -37240.5801 309.9970 -64.5249 -23.6978 349903.6021 -13.4119 -14.0073 PRESSURE: 48872500 -239.441 2.45343 -48.9137 2.45343 37.2118 -166.075 -48.9137 -166.075 172.664 GPRESSURE: 48872500 -279.539 175.562 -79.5033 -61.0026 102.562 -205.414 -33.7843 -302.044 256.253 PRESSAVG: 48872500 -14.3894 -61.7796 -5.56794 -61.7796 45.2338 7.77775 -5.56794 7.77775 23.7253 GPRESSAVG: 48872500 -14.5731 -61.2968 -4.62127 -61.7714 45.2137 6.02146 -5.84263 5.47707 23.3616 TIMING: 48872500 CPU: 98745.6, 0.00979792/step Wall: 98745.6, 0.00979792/step, 3.06865 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48872500 1908.9020 10452.2274 6862.4526 87.8977 -81518.8913 631.6815 0.0000 0.0000 24244.9282 -37330.8018 308.1077 -61575.7300 -37166.6429 308.1825 -9.8551 26.4257 349499.6817 18.1899 18.0007 LDB: ============= START OF LOAD BALANCING ============== 98751.6 LDB: ============== END OF LOAD BALANCING =============== 98751.6 LDB: =============== DONE WITH MIGRATION ================ 98751.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98752 LDB: Largest compute 2622 load 0.041592 is 12.6% of average load 0.330146 LDB: Average compute 0.012455 is 3.8% of average load 0.330146 LDB: TIME 98752 LOAD: AVG 0.330146 MAX 0.364014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98752 LOAD: AVG 0.330146 MAX 0.364014 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98752 LOAD: AVG 0.330146 MAX 0.3494 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98752 LDB: =============== DONE WITH MIGRATION ================ 98752 Info: useSync: 1 useProxySync: 0 PRESSURE: 48873000 -144.128 33.5875 67.2119 33.5875 229.541 124.088 67.2119 124.088 150.385 GPRESSURE: 48873000 -56.358 -20.9234 118.574 83.505 185.691 185.497 -66.5542 427.288 188.214 PRESSAVG: 48873000 -8.51981 -2.01305 1.46967 -2.01305 38.9149 -8.01162 1.46967 -8.01162 -22.4751 GPRESSAVG: 48873000 -8.26304 -4.6377 1.66805 -2.69452 38.8029 -6.59602 0.843083 -8.25749 -22.8114 TIMING: 48873000 CPU: 98750.4, 0.00975284/step Wall: 98750.4, 0.00975284/step, 3.05318 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48873000 1864.8180 10381.9650 6840.9438 96.8125 -81437.4851 695.6978 0.0000 0.0000 24183.4627 -37373.7853 307.3266 -61557.2480 -37206.7684 308.9148 78.5995 105.8490 350015.1632 2.6400 2.5762 PRESSURE: 48873500 -533.421 -109.696 -131.687 -109.696 -296.61 -16.2419 -131.687 -16.2419 -391.141 GPRESSURE: 48873500 -379.021 -74.739 -249.621 -80.4334 -341.132 -31.3557 -125.873 35.2271 -368.592 PRESSAVG: 48873500 4.15789 14.9315 -51.1421 14.9315 3.47237 -11.9193 -51.1421 -11.9193 8.23631 GPRESSAVG: 48873500 3.74467 16.331 -50.2654 14.5175 1.90197 -11.7924 -50.8014 -11.3184 10.6289 TIMING: 48873500 CPU: 98755.3, 0.00973742/step Wall: 98755.3, 0.00973742/step, 3.047 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48873500 1881.8804 10290.4120 6877.9749 91.1321 -81279.1943 478.0027 0.0000 0.0000 24432.9839 -37226.8082 310.4975 -61659.7921 -37049.5769 308.9648 -407.0575 -362.9150 351175.5221 5.2889 5.4252 PRESSURE: 48874000 135.47 94.151 -149.747 94.151 -271.848 185.906 -149.747 185.906 124.252 GPRESSURE: 48874000 162.164 79.2542 -159.645 107.821 -136.094 192.37 -54.2969 389.798 -9.79649 PRESSAVG: 48874000 25.8489 6.40047 -20.1988 6.40047 20.3884 0.648352 -20.1988 0.648352 6.8711 GPRESSAVG: 48874000 25.9248 9.32215 -20.8494 6.71407 20.4545 2.40566 -19.7615 -0.542454 3.55063 TIMING: 48874000 CPU: 98760.2, 0.00979248/step Wall: 98760.2, 0.00979248/step, 3.06287 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48874000 1939.9443 10503.1391 6868.0418 94.8142 -81519.9146 646.3971 0.0000 0.0000 24533.1031 -36934.4751 311.7699 -61467.5782 -36765.4963 310.0045 -4.0419 5.4245 350408.4879 17.7028 16.6433 PRESSURE: 48874500 489.298 -0.365184 16.5612 -0.365184 -526.857 -341.87 16.5612 -341.87 390.811 GPRESSURE: 48874500 323.79 -10.8514 91.1572 34.3808 -312.49 -291.568 110.874 -599.659 343.388 PRESSAVG: 48874500 17.2973 -5.8346 -0.892237 -5.8346 -4.99553 35.5164 -0.892237 35.5164 8.20604 GPRESSAVG: 48874500 14.3407 -8.4382 0.0506106 -6.39969 -5.10364 33.1145 -0.872811 33.9799 9.32538 TIMING: 48874500 CPU: 98765.1, 0.00982198/step Wall: 98765.1, 0.00982198/step, 3.07073 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48874500 1911.3512 10406.2956 6910.8206 91.3692 -81559.6204 731.2597 0.0000 0.0000 24392.7809 -37115.7431 309.9866 -61508.5241 -36945.3530 310.9930 117.7504 118.2291 349897.3367 6.8359 6.1875 LDB: ============= START OF LOAD BALANCING ============== 98767.3 LDB: ============== END OF LOAD BALANCING =============== 98767.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98767.3 LDB: ============= START OF LOAD BALANCING ============== 98767.7 LDB: Largest compute 136 load 0.041906 is 12.8% of average load 0.328390 LDB: Average compute 0.012431 is 3.8% of average load 0.328390 LDB: TIME 98767.7 LOAD: AVG 0.32839 MAX 0.363975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98767.7 LOAD: AVG 0.32839 MAX 0.363975 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98767.7 LOAD: AVG 0.32839 MAX 0.347807 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98767.7 LDB: =============== DONE WITH MIGRATION ================ 98767.7 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 339.707 -67.7957 -109.373 -67.7957 146.666 465.734 -109.373 465.734 -606.339 GPRESSURE: 48875000 310.967 33.0402 -139.985 -99.5702 144.399 347.778 -122.533 359.666 -535.895 PRESSAVG: 48875000 -15.1301 -21.224 -28.6184 -21.224 -22.7008 -45.1616 -28.6184 -45.1616 -22.0731 GPRESSAVG: 48875000 -15.1039 -19.0308 -26.75 -22.3131 -22.6816 -44.3499 -29.6553 -44.7356 -22.8937 TIMING: 48875000 CPU: 98770.1, 0.00997119/step Wall: 98770.1, 0.00997119/step, 3.116 hours remaining, 3952.394531 MB of memory 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 1916.4174 10490.6956 6863.9522 88.4345 -81630.3802 703.5078 0.0000 0.0000 24523.8711 -37043.5017 311.6525 -61567.3728 -36864.6690 310.1865 -39.9883 -26.8431 349937.7993 -19.9680 -20.2264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48875000 PRESSURE: 48875500 227.947 -49.3604 -281.912 -49.3604 236.41 15.7322 -281.912 15.7322 -47.1435 GPRESSURE: 48875500 131.539 85.4411 -216.59 -85.0064 295.256 22.3907 -257.119 207.536 89.5362 PRESSAVG: 48875500 -14.9876 -75.5352 -21.2719 -75.5352 -23.4833 45.7982 -21.2719 45.7982 -21.9733 GPRESSAVG: 48875500 -14.3242 -76.8845 -22.705 -75.1204 -24.2775 46.5834 -20.1818 45.2183 -22.33 TIMING: 48875500 CPU: 98775, 0.00980845/step Wall: 98775, 0.00980845/step, 3.06378 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48875500 1893.2522 10535.6430 6858.2945 82.4599 -81389.1292 794.7012 0.0000 0.0000 24363.3381 -36861.4402 309.6125 -61224.7783 -36688.4706 310.1193 139.0711 172.1104 351328.1696 -20.1481 -20.3105 PRESSURE: 48876000 124.472 180.547 170.57 180.547 -589.908 -55.6834 170.57 -55.6834 126.095 GPRESSURE: 48876000 66.8479 120.204 199.505 155.511 -395.853 87.1694 150.19 -161.078 65.9602 PRESSAVG: 48876000 -51.5527 -56.1086 -27.3343 -56.1086 6.53443 -21.1861 -27.3343 -21.1861 20.9709 GPRESSAVG: 48876000 -53.6446 -54.895 -27.1288 -57.2119 5.5924 -22.7465 -28.9718 -22.269 20.1122 TIMING: 48876000 CPU: 98779.9, 0.00985932/step Wall: 98779.9, 0.00985932/step, 3.0783 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48876000 1927.1378 10543.6010 6853.0517 100.2757 -81385.4551 706.1861 0.0000 0.0000 24247.0098 -37008.1930 308.1342 -61255.2028 -36835.8758 310.8723 -113.1139 -87.6816 351475.2912 -8.0158 -9.3133 LDB: ============= START OF LOAD BALANCING ============== 98783.1 LDB: ============== END OF LOAD BALANCING =============== 98783.1 LDB: =============== DONE WITH MIGRATION ================ 98783.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98783.5 LDB: Largest compute 2601 load 0.043779 is 13.3% of average load 0.328669 LDB: Average compute 0.012403 is 3.8% of average load 0.328669 LDB: TIME 98783.5 LOAD: AVG 0.328669 MAX 0.356151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98783.5 LOAD: AVG 0.328669 MAX 0.356151 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98783.5 LOAD: AVG 0.328669 MAX 0.347971 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98783.5 LDB: =============== DONE WITH MIGRATION ================ 98783.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48876500 -497.632 -205.633 417.366 -205.633 226.956 425.776 417.366 425.776 103.183 GPRESSURE: 48876500 -419.778 -303.497 178.179 -99.853 273.27 259.991 462.208 279.145 56.4805 PRESSAVG: 48876500 -2.7384 -16.6988 -21.1398 -16.6988 16.7849 45.7754 -21.1398 45.7754 -2.55037 GPRESSAVG: 48876500 -2.53418 -17.7946 -21.5022 -14.5336 17.5794 45.2672 -19.0516 46.8042 -0.656538 TIMING: 48876500 CPU: 98784.8, 0.00981898/step Wall: 98784.8, 0.00981898/step, 3.06434 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48876500 1932.0450 10294.1449 6847.5150 88.2760 -81194.6719 607.3466 0.0000 0.0000 24688.8317 -36736.5127 313.7489 -61425.3445 -36549.1326 311.8917 -55.8311 -30.0092 351074.9216 3.8320 4.7962 PRESSURE: 48877000 4.18796 -294.919 -158.164 -294.919 -90.3146 37.2502 -158.164 37.2502 105.217 GPRESSURE: 48877000 132.334 -54.7853 -191.686 -312.528 -151.199 80.2531 67.5494 236.349 148.606 PRESSAVG: 48877000 -109.766 1.6364 11.5441 1.6364 87.8267 -4.63846 11.5441 -4.63846 -7.29418 GPRESSAVG: 48877000 -110.549 1.86724 12.3481 1.77175 87.6239 -2.74358 8.20073 -3.21485 -7.15382 TIMING: 48877000 CPU: 98789.7, 0.00973631/step Wall: 98789.7, 0.00973631/step, 3.03719 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48877000 1918.8334 10330.5625 6879.2817 90.3243 -81381.1515 579.7752 0.0000 0.0000 24660.3132 -36922.0612 313.3865 -61582.3745 -36728.7400 312.0662 6.3634 43.2471 350429.1522 -9.7444 -10.0264 PRESSURE: 48877500 294.838 126.383 -270.506 126.383 -201.144 -72.481 -270.506 -72.481 808.746 GPRESSURE: 48877500 440.314 294.294 -198.403 105.728 -43.3875 -191.637 -312.304 83.1671 655.641 PRESSAVG: 48877500 6.05365 -28.5217 -42.1541 -28.5217 -10.6582 -15.3616 -42.1541 -15.3616 12.8691 GPRESSAVG: 48877500 7.03678 -28.2019 -40.784 -28.5723 -10.2483 -14.5755 -41.2704 -14.5024 14.1033 TIMING: 48877500 CPU: 98794.6, 0.00977522/step Wall: 98794.6, 0.00977522/step, 3.04797 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48877500 1934.0464 10425.8405 6890.2401 95.8686 -81768.0187 944.6677 0.0000 0.0000 24355.9236 -37121.4317 309.5182 -61477.3553 -36930.8466 311.2774 300.8132 350.8556 350824.1916 2.7548 3.6306 LDB: ============= START OF LOAD BALANCING ============== 98798.7 LDB: ============== END OF LOAD BALANCING =============== 98798.7 LDB: =============== DONE WITH MIGRATION ================ 98798.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98799.1 LDB: Largest compute 2600 load 0.043338 is 13.1% of average load 0.329931 LDB: Average compute 0.012434 is 3.8% of average load 0.329931 LDB: TIME 98799.1 LOAD: AVG 0.329931 MAX 0.355755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98799.1 LOAD: AVG 0.329931 MAX 0.355755 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98799.2 LOAD: AVG 0.329931 MAX 0.349208 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98799.2 LDB: =============== DONE WITH MIGRATION ================ 98799.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48878000 -134.669 -117.025 314.533 -117.025 45.4709 -339.75 314.533 -339.75 -757.57 GPRESSURE: 48878000 -137.146 -194.152 449.078 -99.2654 76.3948 -318.602 41.1007 -230.697 -733.983 PRESSAVG: 48878000 -2.6572 31.2128 0.465528 31.2128 43.7753 -64.4655 0.465528 -64.4655 15.2655 GPRESSAVG: 48878000 -3.26072 31.7324 0.316636 29.7715 45.897 -62.9498 1.37091 -63.7753 14.104 TIMING: 48878000 CPU: 98799.5, 0.00984578/step Wall: 98799.5, 0.00984578/step, 3.0686 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48878000 1925.6279 10403.8758 6873.6873 101.7345 -81594.2465 569.2553 0.0000 0.0000 24413.5891 -37306.4766 310.2511 -61720.0658 -37124.5423 309.6692 -282.2560 -264.9113 349873.7388 18.7945 18.9134 PRESSURE: 48878500 -195.347 5.83227 48.7425 5.83227 -129.409 -495.422 48.7425 -495.422 -346.947 GPRESSURE: 48878500 -265.655 197.251 128.532 87.939 -102.663 -387.496 -8.29742 -442.238 -265.754 PRESSAVG: 48878500 -67.9833 37.777 9.5274 37.777 75.2065 -40.8948 9.5274 -40.8948 9.27644 GPRESSAVG: 48878500 -68.2162 37.2915 12.303 35.9983 76.9481 -39.8882 7.1372 -42.229 8.02343 TIMING: 48878500 CPU: 98804.4, 0.00979589/step Wall: 98804.4, 0.00979589/step, 3.05169 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48878500 1873.2749 10348.5782 6912.0719 71.3292 -81288.7731 514.1421 0.0000 0.0000 24144.2151 -37425.1617 306.8278 -61569.3768 -37249.4386 309.0345 -223.9010 -211.3573 351511.0488 5.4999 5.5851 PRESSURE: 48879000 -82.4605 -80.6415 -242.132 -80.6415 11.3793 222.043 -242.132 222.043 -276.257 GPRESSURE: 48879000 -25.6365 -107.087 -277.321 -213.283 81.8021 100.582 -206.825 -7.07728 -389.844 PRESSAVG: 48879000 -115.351 32.3172 -54.5296 32.3172 75.6761 33.3064 -54.5296 33.3064 -2.74461 GPRESSAVG: 48879000 -114.144 34.2392 -53.8611 32.2654 73.3887 32.3773 -53.0114 33.9789 -3.56217 TIMING: 48879000 CPU: 98809.4, 0.00987981/step Wall: 98809.4, 0.0098798/step, 3.07646 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48879000 1927.6319 10473.4597 6866.0494 91.1498 -81407.8449 590.9141 0.0000 0.0000 24233.9341 -37224.7059 307.9680 -61458.6400 -37061.0051 308.3185 -115.7794 -111.2261 349998.5694 -14.1397 -14.7724 LDB: ============= START OF LOAD BALANCING ============== 98814.5 LDB: ============== END OF LOAD BALANCING =============== 98814.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98814.5 LDB: ============= START OF LOAD BALANCING ============== 98814.9 LDB: Largest compute 2523 load 0.045069 is 13.7% of average load 0.328754 LDB: Average compute 0.012430 is 3.8% of average load 0.328754 LDB: TIME 98814.9 LOAD: AVG 0.328754 MAX 0.352017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98814.9 LOAD: AVG 0.328754 MAX 0.352017 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98814.9 LOAD: AVG 0.328754 MAX 0.348043 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98814.9 LDB: =============== DONE WITH MIGRATION ================ 98814.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48879500 -67.3662 30.6548 322.749 30.6548 4.13209 14.2253 322.749 14.2253 -548.519 GPRESSURE: 48879500 9.82565 -26.4125 353.257 125.764 -41.6798 94.5813 352.033 90.151 -444.569 PRESSAVG: 48879500 -83.481 45.0653 5.73793 45.0653 16.2265 -3.76967 5.73793 -3.76967 11.5593 GPRESSAVG: 48879500 -85.4331 44.3404 6.97851 45.5243 15.0268 -3.15101 5.33021 -3.13286 12.2651 TIMING: 48879500 CPU: 98814.3, 0.00980757/step Wall: 98814.3, 0.00980757/step, 3.05261 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48879500 1889.5020 10479.8216 6868.9660 92.8993 -81207.0016 469.5003 0.0000 0.0000 24475.9836 -36930.3288 311.0440 -61406.3124 -36756.7779 309.7032 -203.9177 -158.8076 349137.0660 -18.5651 -19.3804 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 -130.939 -78.1176 623.309 -78.1176 369.262 453.82 623.309 453.82 -363.973 GPRESSURE: 48880000 33.381 -134.714 635.061 -114.31 331.741 327.258 495.81 393.044 -377.845 PRESSAVG: 48880000 -28.823 -8.38449 -9.77862 -8.38449 15.8227 -10.6046 -9.77862 -10.6046 -21.7313 GPRESSAVG: 48880000 -29.0544 -9.53571 -11.0401 -9.34461 17.9087 -12.4331 -10.7196 -9.41455 -23.2417 TIMING: 48880000 CPU: 98819.1, 0.00975139/step Wall: 98819.1, 0.00975139/step, 3.03377 hours remaining, 3952.394531 MB of memory 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 1924.4840 10504.4107 6860.4236 100.0761 -81356.3536 626.7138 0.0000 0.0000 24520.9779 -36819.2674 311.6158 -61340.2454 -36645.8741 311.0644 -41.8830 -4.2411 351223.2903 -11.5772 -11.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48880000 PRESSURE: 48880500 -124.156 -270.015 -402.274 -270.015 -495.805 -51.5921 -402.274 -51.5921 160.985 GPRESSURE: 48880500 9.23443 -162.147 -296.928 -104.938 -444.902 115.527 -175.361 -94.2631 69.6601 PRESSAVG: 48880500 43.263 4.03978 -16.0824 4.03978 13.2181 -10.9666 -16.0824 -10.9666 17.1091 GPRESSAVG: 48880500 43.9624 3.37037 -18.2901 4.21781 13.6267 -12.7131 -14.4313 -13.4467 18.8815 TIMING: 48880500 CPU: 98824, 0.00975862/step Wall: 98824, 0.00975862/step, 3.03466 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48880500 1890.0007 10411.5313 6890.1825 98.2547 -81116.1201 425.0742 0.0000 0.0000 24293.8225 -37107.2541 308.7291 -61401.0766 -36936.7783 310.8087 -152.9921 -122.0026 348706.1135 24.5301 25.4902 LDB: ============= START OF LOAD BALANCING ============== 98830.1 LDB: ============== END OF LOAD BALANCING =============== 98830.1 LDB: =============== DONE WITH MIGRATION ================ 98830.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98830.5 LDB: Largest compute 100 load 0.046523 is 14.1% of average load 0.329970 LDB: Average compute 0.012457 is 3.8% of average load 0.329970 LDB: TIME 98830.5 LOAD: AVG 0.32997 MAX 0.354894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98830.5 LOAD: AVG 0.32997 MAX 0.354894 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98830.5 LOAD: AVG 0.32997 MAX 0.349479 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98830.5 LDB: =============== DONE WITH MIGRATION ================ 98830.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48881000 -75.3975 -136.232 -170.869 -136.232 -219.435 -400.448 -170.869 -400.448 -125.52 GPRESSURE: 48881000 -11.4549 -62.4144 -52.234 -223.742 -201.995 -287.713 -220.332 -513.005 -168.481 PRESSAVG: 48881000 10.9148 21.8948 -7.94084 21.8948 -52.215 45.842 -7.94084 45.842 14.3456 GPRESSAVG: 48881000 12.4087 21.2633 -6.00126 20.2992 -50.4276 45.8992 -9.03225 46.419 13.9318 TIMING: 48881000 CPU: 98828.9, 0.00980559/step Wall: 98828.9, 0.00980559/step, 3.0479 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48881000 1871.9385 10425.1965 6905.1199 88.6991 -81487.9958 760.9157 0.0000 0.0000 24449.6154 -36986.5106 310.7089 -61436.1260 -36810.1580 309.7174 -140.1176 -127.3103 350252.4341 -8.9849 -8.0290 PRESSURE: 48881500 214.954 -94.6342 -301.423 -94.6342 -64.92 -56.9887 -301.423 -56.9887 -81.996 GPRESSURE: 48881500 206.446 -206.307 -279.16 -219.745 -34.4195 -99.687 -224.869 -133.258 20.3928 PRESSAVG: 48881500 -5.17082 65.8071 -16.1713 65.8071 -7.90692 -15.6242 -16.1713 -15.6242 -0.224721 GPRESSAVG: 48881500 -5.1846 66.9838 -18.0352 67.7056 -6.22619 -15.114 -15.488 -16.7482 -0.56748 TIMING: 48881500 CPU: 98833.8, 0.00972857/step Wall: 98833.8, 0.00972857/step, 3.02261 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48881500 1935.9844 10420.8047 6870.7554 101.5084 -81452.9035 675.1039 0.0000 0.0000 24379.0540 -37069.6927 309.8122 -61448.7467 -36897.2050 309.9335 22.6793 64.1398 349821.2710 -4.4342 -3.9928 PRESSURE: 48882000 496.762 -16.232 424.582 -16.232 224.004 154.898 424.582 154.898 339.877 GPRESSURE: 48882000 529.357 31.8009 361.699 5.62306 299.305 235.693 385.363 78.8367 329.19 PRESSAVG: 48882000 59.861 33.9393 -44.5302 33.9393 48.0862 -29.4977 -44.5302 -29.4977 -1.07347 GPRESSAVG: 48882000 59.1228 35.9677 -44.9974 34.5607 45.9082 -28.5833 -41.8381 -26.2812 -1.02675 TIMING: 48882000 CPU: 98838.6, 0.00971772/step Wall: 98838.6, 0.00971772/step, 3.01789 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48882000 1887.1471 10411.0991 6887.5740 83.3953 -81556.1188 776.5372 0.0000 0.0000 24429.6657 -37080.7004 310.4554 -61510.3661 -36901.1921 310.1322 353.5476 385.9505 348851.1366 35.6246 34.6681 PRESSURE: 48882500 164.817 526.709 158.871 526.709 -72.9806 -289.978 158.871 -289.978 422.383 GPRESSURE: 48882500 270.836 367.325 106.071 241.782 -196.597 -269.25 249.73 -70.6765 480.65 PRESSAVG: 48882500 -28.4988 47.5539 26.1639 47.5539 36.3865 24.5606 26.1639 24.5606 19.8267 GPRESSAVG: 48882500 -29.3308 48.5748 26.1541 44.7224 36.0714 25.5675 26.1737 22.7176 18.7316 TIMING: 48882500 CPU: 98843.5, 0.00974961/step Wall: 98843.5, 0.00974961/step, 3.02644 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48882500 1900.5531 10390.9555 6854.6554 97.5494 -81608.0341 722.1963 0.0000 0.0000 24556.0712 -37086.0533 312.0617 -61642.1244 -36913.4318 309.4949 171.4063 184.9627 351072.5165 9.2381 8.4907 LDB: ============= START OF LOAD BALANCING ============== 98845.7 LDB: ============== END OF LOAD BALANCING =============== 98845.7 LDB: =============== DONE WITH MIGRATION ================ 98845.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98846.1 LDB: Largest compute 2613 load 0.044590 is 13.6% of average load 0.328543 LDB: Average compute 0.012418 is 3.8% of average load 0.328543 LDB: TIME 98846.1 LOAD: AVG 0.328543 MAX 0.361825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98846.1 LOAD: AVG 0.328543 MAX 0.361825 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98846.1 LOAD: AVG 0.328543 MAX 0.347826 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98846.1 LDB: =============== DONE WITH MIGRATION ================ 98846.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48883000 90.1686 186.091 -83.0076 186.091 -321.848 14.4745 -83.0076 14.4745 -484.542 GPRESSURE: 48883000 81.0366 187.333 -6.88205 289.633 -271.083 123.475 -196.287 208.697 -531.611 PRESSAVG: 48883000 -8.32227 79.6686 8.19374 79.6686 -10.2644 -2.27383 8.19374 -2.27383 8.79468 GPRESSAVG: 48883000 -7.10811 77.0687 8.03256 80.2574 -11.6281 -4.03391 9.52195 -2.18459 7.81765 TIMING: 48883000 CPU: 98848.4, 0.00980703/step Wall: 98848.4, 0.00980703/step, 3.0429 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48883000 1920.5437 10388.3530 6860.0717 87.9594 -81489.7833 703.6419 0.0000 0.0000 24449.1282 -37080.0854 310.7027 -61529.2136 -36906.4675 310.5460 -238.7403 -240.5523 351116.2595 -3.2640 -3.6395 PRESSURE: 48883500 -107.735 -66.4657 -214.941 -66.4657 -66.4281 48.3925 -214.941 48.3925 52.7166 GPRESSURE: 48883500 -22.2668 14.9652 -347.209 -19.4828 -2.54209 -101.119 -44.2218 177.947 51.7088 PRESSAVG: 48883500 -49.9994 41.7112 -3.00333 41.7112 28.8724 -41.9657 -3.00333 -41.9657 22.5825 GPRESSAVG: 48883500 -47.5342 41.2032 -0.887126 43.1506 28.9977 -42.799 -2.03471 -42.424 21.1079 TIMING: 48883500 CPU: 98853.3, 0.00983615/step Wall: 98853.3, 0.00983615/step, 3.05057 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48883500 1903.2753 10367.7141 6918.4257 95.0099 -81455.0304 594.4360 0.0000 0.0000 24352.5807 -37223.5887 309.4758 -61576.1694 -37049.3280 310.4792 -40.4821 8.9666 349693.2208 0.4852 0.8571 PRESSURE: 48884000 201.343 136.305 81.0087 136.305 -144.473 -94.8065 81.0087 -94.8065 114.649 GPRESSURE: 48884000 227.892 10.2037 167.413 26.3098 -92.4507 -229.409 174.846 -222.399 110.832 PRESSAVG: 48884000 3.23925 26.2269 -20.2838 26.2269 35.1031 -43.3772 -20.2838 -43.3772 -12.6496 GPRESSAVG: 48884000 3.2362 27.0352 -22.5605 23.2327 34.2301 -42.3846 -18.3167 -44.3861 -12.1054 TIMING: 48884000 CPU: 98858.3, 0.00983342/step Wall: 98858.3, 0.00983342/step, 3.04836 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48884000 1929.4748 10254.7420 6938.2486 95.8343 -81252.8951 514.9356 0.0000 0.0000 24477.0786 -37042.5812 311.0579 -61519.6598 -36864.7374 309.5648 57.1730 82.0908 349520.9581 8.5642 8.4536 LDB: ============= START OF LOAD BALANCING ============== 98861.4 LDB: ============== END OF LOAD BALANCING =============== 98861.4 LDB: =============== DONE WITH MIGRATION ================ 98861.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98861.8 LDB: Largest compute 100 load 0.041446 is 12.6% of average load 0.329858 LDB: Average compute 0.012445 is 3.8% of average load 0.329858 LDB: TIME 98861.8 LOAD: AVG 0.329858 MAX 0.358761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98861.8 LOAD: AVG 0.329858 MAX 0.358761 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98861.8 LOAD: AVG 0.329858 MAX 0.348403 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98861.8 LDB: =============== DONE WITH MIGRATION ================ 98861.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48884500 -23.9867 43.546 105.068 43.546 -224.025 -138.675 105.068 -138.675 -97.9734 GPRESSURE: 48884500 -12.7552 78.1299 143.805 -1.77669 -283.088 -158.602 -2.0714 -14.644 36.7667 PRESSAVG: 48884500 5.23678 3.50331 22.8355 3.50331 12.858 4.33789 22.8355 4.33789 9.4859 GPRESSAVG: 48884500 6.19229 3.49317 24.5584 3.6348 13.9309 4.49506 21.3863 3.72607 8.44837 TIMING: 48884500 CPU: 98863.2, 0.00981623/step Wall: 98863.2, 0.00981622/step, 3.04167 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48884500 1892.6789 10381.3089 6836.3931 89.6414 -81255.6138 636.7277 0.0000 0.0000 24428.4186 -36990.4451 310.4395 -61418.8637 -36811.3514 310.2399 -115.3285 -86.3588 351477.0293 9.1936 9.5239 WRITING COORDINATES TO DCD FILE AT STEP 48885000 WRITING COORDINATES TO RESTART FILE AT STEP 48885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48885000 705.743 -420.673 -103.596 -420.673 656.48 253.422 -103.596 253.422 435.394 GPRESSURE: 48885000 705.345 -320.728 -38.0827 -383.41 612.133 359.671 -144.664 219.796 547.573 PRESSAVG: 48885000 53.4286 22.247 -63.6451 22.247 -30.2992 20.1245 -63.6451 20.1245 -33.1106 GPRESSAVG: 48885000 51.0796 20.6147 -64.7938 21.7638 -30.49 19.7431 -62.4545 18.3768 -32.92 TIMING: 48885000 CPU: 98868, 0.00975043/step Wall: 98868, 0.00975043/step, 3.01992 hours remaining, 3952.394531 MB of memory 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 1885.5588 10404.4154 6844.0528 76.4976 -81074.8699 596.4168 0.0000 0.0000 24278.7903 -36989.1381 308.5380 -61267.9284 -36818.4717 309.9390 599.2056 621.6840 351414.3137 -3.3271 -4.1101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48885000 PRESSURE: 48885500 133.087 425.14 190.296 425.14 -132.111 139.219 190.296 139.219 277.993 GPRESSURE: 48885500 168.165 367.559 95.3848 56.4941 -6.00341 159.528 42.8678 3.80289 206.745 PRESSAVG: 48885500 -22.4718 9.32993 -39.7277 9.32993 -13.3668 46.442 -39.7277 46.442 16.9235 GPRESSAVG: 48885500 -22.3179 10.1824 -40.2554 8.09195 -13.0699 45.9711 -41.0612 43.729 15.8365 TIMING: 48885500 CPU: 98872.9, 0.00979657/step Wall: 98872.9, 0.00979657/step, 3.03285 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48885500 1917.0498 10358.0516 6869.4628 86.5109 -81313.3237 500.3975 0.0000 0.0000 24537.3796 -37044.4715 311.8242 -61581.8511 -36868.6312 310.3326 92.9895 122.9688 349495.0299 -6.3050 -6.5171 LDB: ============= START OF LOAD BALANCING ============== 98877.1 LDB: ============== END OF LOAD BALANCING =============== 98877.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98877.1 LDB: ============= START OF LOAD BALANCING ============== 98877.5 LDB: Largest compute 2619 load 0.041822 is 12.7% of average load 0.329510 LDB: Average compute 0.012471 is 3.8% of average load 0.329510 LDB: TIME 98877.5 LOAD: AVG 0.32951 MAX 0.352922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98877.5 LOAD: AVG 0.32951 MAX 0.352922 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98877.5 LOAD: AVG 0.32951 MAX 0.348636 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98877.5 LDB: =============== DONE WITH MIGRATION ================ 98877.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48886000 -195.008 242.069 57.3441 242.069 142.495 169.144 57.3441 169.144 618.006 GPRESSURE: 48886000 -94.9984 295.857 -86.0974 220.651 136.156 125.327 128.499 101.16 566.322 PRESSAVG: 48886000 0.285933 46.7667 -14.1837 46.7667 15.0177 -11.0895 -14.1837 -11.0895 6.69437 GPRESSAVG: 48886000 0.948938 46.0163 -13.638 47.1001 12.0103 -13.5327 -12.3162 -10.5061 6.75865 TIMING: 48886000 CPU: 98877.8, 0.0098143/step Wall: 98877.8, 0.0098143/step, 3.03698 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48886000 1874.9855 10475.9623 6873.5075 86.7457 -81537.6554 619.3799 0.0000 0.0000 24546.4153 -37060.6592 311.9390 -61607.0745 -36876.3365 310.7403 188.4977 202.4931 347658.7789 7.3327 6.5726 PRESSURE: 48886500 -25.7694 -356.045 99.5041 -356.045 353.822 438.508 99.5041 438.508 -313.606 GPRESSURE: 48886500 -9.28361 -344.416 153.366 -275.709 448.659 453.823 64.1626 321.922 -333.489 PRESSAVG: 48886500 -76.4404 71.7708 -31.091 71.7708 71.3066 29.5794 -31.091 29.5794 14.0644 GPRESSAVG: 48886500 -78.5333 71.1792 -29.7794 72.0229 73.653 29.212 -32.1348 29.3384 13.5292 TIMING: 48886500 CPU: 98882.7, 0.00979056/step Wall: 98882.7, 0.00979056/step, 3.02828 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48886500 1868.3710 10363.6252 6872.4247 108.1437 -81226.2647 471.8040 0.0000 0.0000 24423.3381 -37118.5580 310.3750 -61541.8960 -36937.0496 310.7421 4.8155 35.2955 349768.4652 2.9769 2.8830 PRESSURE: 48887000 476.698 -305.124 293.115 -305.124 39.733 158.973 293.115 158.973 -34.5995 GPRESSURE: 48887000 614.42 -273.701 284.872 -187.419 22.3275 127.473 274.474 206.499 -66.3576 PRESSAVG: 48887000 -41.1219 65.4153 4.91085 65.4153 41.4822 19.7256 4.91085 19.7256 26.5107 GPRESSAVG: 48887000 -40.8521 63.7061 5.9205 66.2585 41.1921 19.6654 6.20027 19.1269 25.867 TIMING: 48887000 CPU: 98887.6, 0.00972631/step Wall: 98887.6, 0.00972631/step, 3.00705 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48887000 1936.3416 10419.8504 6858.6671 98.6038 -81900.9353 793.5267 0.0000 0.0000 24256.3164 -37537.6292 308.2524 -61793.9456 -37365.1783 308.9510 160.6104 190.1300 349092.1871 8.9570 8.7357 LDB: ============= START OF LOAD BALANCING ============== 98892.7 LDB: ============== END OF LOAD BALANCING =============== 98892.7 LDB: =============== DONE WITH MIGRATION ================ 98892.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98893.1 LDB: Largest compute 2629 load 0.043760 is 13.3% of average load 0.328699 LDB: Average compute 0.012417 is 3.8% of average load 0.328699 LDB: TIME 98893.1 LOAD: AVG 0.328699 MAX 0.361443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98893.1 LOAD: AVG 0.328699 MAX 0.361443 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98893.1 LOAD: AVG 0.328699 MAX 0.346891 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98893.1 LDB: =============== DONE WITH MIGRATION ================ 98893.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48887500 -793.866 267.632 61.4273 267.632 -679.23 52.1541 61.4273 52.1541 -46.9095 GPRESSURE: 48887500 -707.197 293.794 -20.8226 64.0253 -561.708 -81.9808 8.24272 147.55 -173.658 PRESSAVG: 48887500 -33.8525 -12.0095 38.8004 -12.0095 55.085 9.2125 38.8004 9.2125 -1.27127 GPRESSAVG: 48887500 -33.2727 -10.9552 38.5249 -12.9049 54.8298 9.21328 40.5763 11.0976 0.348379 TIMING: 48887500 CPU: 98892.5, 0.00976415/step Wall: 98892.5, 0.00976415/step, 3.01739 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48887500 1947.8857 10290.6574 6867.9413 95.5380 -81214.2115 414.8771 0.0000 0.0000 24393.6273 -37203.6846 309.9974 -61597.3119 -37020.9775 308.7189 -506.6682 -480.8543 352094.4732 6.6537 7.3018 PRESSURE: 48888000 675.323 -107.38 -32.5282 -107.38 597.684 41.252 -32.5282 41.252 839.726 GPRESSURE: 48888000 762.773 -166.671 -53.2693 102.575 625.891 96.2161 35.02 -58.1655 873.774 PRESSAVG: 48888000 -63.5651 -19.9837 58.9487 -19.9837 46.4189 10.4655 58.9487 10.4655 18.432 GPRESSAVG: 48888000 -62.8656 -18.8687 58.5015 -21.7309 46.8831 12.2616 61.1914 8.15558 18.9678 TIMING: 48888000 CPU: 98897.4, 0.00977854/step Wall: 98897.4, 0.00977854/step, 3.02048 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48888000 1916.0639 10282.0356 6840.1349 95.1000 -81465.0253 708.0629 0.0000 0.0000 24155.4506 -37468.1773 306.9706 -61623.6279 -37287.8089 308.8820 704.2443 754.1462 349293.6347 0.4286 0.9951 PRESSURE: 48888500 310.881 -82.1314 -162.899 -82.1314 292.969 -423.957 -162.899 -423.957 399.878 GPRESSURE: 48888500 496.238 -130.775 -247.758 41.358 202.834 -246.549 -106.315 -475.411 370.383 PRESSAVG: 48888500 -28.8528 -17.1313 -55.9414 -17.1313 63.9881 18.9 -55.9414 18.9 -4.87613 GPRESSAVG: 48888500 -28.9646 -16.9606 -55.27 -16.6299 63.3116 15.8089 -56.8321 18.6799 -3.79176 TIMING: 48888500 CPU: 98902.3, 0.0097808/step Wall: 98902.3, 0.0097808/step, 3.01982 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48888500 1837.8125 10299.9923 6887.4495 86.3246 -81690.3443 802.4414 0.0000 0.0000 24510.4872 -37265.8368 311.4825 -61776.3240 -37086.2124 308.7406 334.5761 356.4849 349362.5430 10.0864 10.1851 LDB: ============= START OF LOAD BALANCING ============== 98908.3 LDB: ============== END OF LOAD BALANCING =============== 98908.3 LDB: =============== DONE WITH MIGRATION ================ 98908.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98908.7 LDB: Largest compute 2629 load 0.044694 is 13.5% of average load 0.331881 LDB: Average compute 0.012487 is 3.8% of average load 0.331881 LDB: TIME 98908.7 LOAD: AVG 0.331881 MAX 0.359699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98908.7 LOAD: AVG 0.331881 MAX 0.359699 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98908.8 LOAD: AVG 0.331881 MAX 0.350188 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98908.8 LDB: =============== DONE WITH MIGRATION ================ 98908.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48889000 -304.417 -316.826 58.712 -316.826 -134.18 55.1233 58.712 55.1233 129.604 GPRESSURE: 48889000 -225.616 -300.507 -11.4541 -133.213 -9.39487 29.8377 8.05178 -75.1738 61.4342 PRESSAVG: 48889000 -86.5048 -61.1483 7.58743 -61.1483 89.183 0.456871 7.58743 0.456871 -10.4952 GPRESSAVG: 48889000 -87.9697 -62.3837 5.44641 -61.4449 88.805 1.31576 6.86478 -0.834752 -11.0581 TIMING: 48889000 CPU: 98907.2, 0.00977584/step Wall: 98907.2, 0.00977584/step, 3.01693 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48889000 1966.4816 10303.3976 6808.9081 82.0450 -81457.5477 577.2167 0.0000 0.0000 24551.1960 -37168.3028 311.9998 -61719.4987 -37005.2677 309.6327 -102.9974 -57.8590 350064.5614 -2.6057 -3.4076 PRESSURE: 48889500 -405.12 -103.409 -61.8517 -103.409 -123.41 -37.238 -61.8517 -37.238 449.584 GPRESSURE: 48889500 -335.418 -77.7613 120.368 15.2065 19.838 -252.424 -38.934 -110.752 345.318 PRESSAVG: 48889500 11.204 -17.9871 17.3415 -17.9871 -42.6785 -9.66169 17.3415 -9.66169 8.20944 GPRESSAVG: 48889500 12.9818 -18.3649 18.2729 -17.5143 -43.6379 -7.93983 18.0496 -9.89772 7.32702 TIMING: 48889500 CPU: 98912, 0.00978626/step Wall: 98912, 0.00978626/step, 3.01879 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48889500 1907.6847 10511.4881 6882.4515 88.2805 -80943.1530 295.1508 0.0000 0.0000 24462.0211 -36796.0763 310.8665 -61258.0974 -36608.7106 311.2970 -26.3151 9.9128 349556.8791 -7.7550 -7.7763 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 -254.606 -65.6853 -457.954 -65.6853 -76.3349 -139.734 -457.954 -139.734 -266.515 GPRESSURE: 48890000 -223.378 -159.168 -336.292 -20.3181 24.6667 -180.291 -399.247 -1.98705 -374.598 PRESSAVG: 48890000 -40.1666 -21.0617 -50.9664 -21.0617 66.0647 -10.7011 -50.9664 -10.7011 -7.95576 GPRESSAVG: 48890000 -40.3504 -20.2042 -50.2821 -19.9527 66.891 -10.099 -50.3572 -11.3014 -8.78574 TIMING: 48890000 CPU: 98916.9, 0.00979302/step Wall: 98916.9, 0.00979302/step, 3.01952 hours remaining, 3952.394531 MB of memory 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 1920.2122 10534.6932 6878.4086 86.4776 -81204.3706 373.9272 0.0000 0.0000 24296.8924 -37113.7593 308.7681 -61410.6517 -36945.1690 310.6225 -199.1521 -191.1031 349656.0259 5.9808 5.9183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48890000 PRESSURE: 48890500 328.098 -31.2868 266.637 -31.2868 455.608 -20.3917 266.637 -20.3917 -38.9727 GPRESSURE: 48890500 294.542 172.368 205.764 -92.6059 492.896 -34.4294 175.468 -74.708 50.7516 PRESSAVG: 48890500 7.15252 -4.95982 41.1774 -4.95982 -5.0523 -40.9487 41.1774 -40.9487 12.644 GPRESSAVG: 48890500 6.97158 -5.89963 39.6239 -5.76877 -5.12428 -42.4606 38.8617 -41.4468 12.8736 TIMING: 48890500 CPU: 98921.8, 0.00973618/step Wall: 98921.8, 0.00973618/step, 3.00064 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48890500 1896.8800 10532.9538 6901.9234 92.4249 -81434.0762 693.0324 0.0000 0.0000 24523.3789 -36793.4827 311.6463 -61316.8616 -36611.5150 310.7442 248.2446 279.3964 349624.4637 4.9147 4.9070 LDB: ============= START OF LOAD BALANCING ============== 98924 LDB: ============== END OF LOAD BALANCING =============== 98924 LDB: =============== DONE WITH MIGRATION ================ 98924 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98924.4 LDB: Largest compute 2619 load 0.041480 is 12.6% of average load 0.329119 LDB: Average compute 0.012436 is 3.8% of average load 0.329119 LDB: TIME 98924.4 LOAD: AVG 0.329119 MAX 0.353026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98924.4 LOAD: AVG 0.329119 MAX 0.353026 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98924.4 LOAD: AVG 0.329119 MAX 0.348435 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98924.4 LDB: =============== DONE WITH MIGRATION ================ 98924.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48891000 -264.531 -288.812 107.648 -288.812 -29.0781 177.904 107.648 177.904 29.1688 GPRESSURE: 48891000 -208.483 -272.123 51.7328 -249.155 -42.3845 7.05837 -34.0484 362.625 69.9558 PRESSAVG: 48891000 -75.0318 -43.7534 -19.6546 -43.7534 36.4662 18.3814 -19.6546 18.3814 4.23609 GPRESSAVG: 48891000 -73.5012 -44.5037 -18.1968 -44.1635 35.369 17.2969 -18.042 21.0445 3.57173 TIMING: 48891000 CPU: 98926.7, 0.009763/step Wall: 98926.7, 0.009763/step, 3.00755 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48891000 1884.0514 10435.8450 6885.2784 80.2113 -81040.5564 575.5315 0.0000 0.0000 24412.7635 -36766.8754 310.2406 -61179.6389 -36585.6824 311.5682 -88.1468 -60.3039 352647.2698 -11.4432 -11.5202 PRESSURE: 48891500 -402.152 288.754 -228.777 288.754 -168.185 -149.597 -228.777 -149.597 121.356 GPRESSURE: 48891500 -376.193 136.687 -275.207 339.058 -90.2802 -2.74438 -123.527 -232.826 102.369 PRESSAVG: 48891500 -65.2835 -18.8776 -54.4419 -18.8776 30.4198 25.8711 -54.4419 25.8711 -0.33636 GPRESSAVG: 48891500 -66.5022 -19.6141 -53.8464 -19.1413 30.6847 24.3855 -55.4838 25.383 -0.125236 TIMING: 48891500 CPU: 98931.6, 0.00977801/step Wall: 98931.6, 0.00977801/step, 3.01081 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48891500 1938.3462 10289.7483 6857.8657 87.9133 -81342.1907 699.1121 0.0000 0.0000 24582.4456 -36886.7597 312.3969 -61469.2052 -36697.7627 311.3594 -149.6601 -121.3680 350862.9614 -11.7333 -11.9809 PRESSURE: 48892000 -288.08 110.235 -40.8507 110.235 311.552 -16.2589 -40.8507 -16.2589 -124.161 GPRESSURE: 48892000 -239.559 100.726 45.2708 165.222 258.842 66.7854 100.824 -108.741 -5.33101 PRESSAVG: 48892000 -41.0328 -7.88195 -37.3632 -7.88195 21.9351 -5.15254 -37.3632 -5.15254 -22.1486 GPRESSAVG: 48892000 -42.4675 -6.02309 -36.5404 -8.58565 20.3918 -3.84546 -36.6034 -7.20892 -21.0648 TIMING: 48892000 CPU: 98936.4, 0.00973704/step Wall: 98936.4, 0.00973704/step, 2.99685 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48892000 1879.8561 10395.3338 6883.9553 83.7811 -81167.4113 523.5931 0.0000 0.0000 24543.5045 -36857.3874 311.9020 -61400.8919 -36679.9899 309.8684 -33.5630 4.6506 351829.6619 -13.7488 -14.3801 LDB: ============= START OF LOAD BALANCING ============== 98939.6 LDB: ============== END OF LOAD BALANCING =============== 98939.6 LDB: =============== DONE WITH MIGRATION ================ 98939.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98940 LDB: Largest compute 2612 load 0.043177 is 13.1% of average load 0.328393 LDB: Average compute 0.012406 is 3.8% of average load 0.328393 LDB: TIME 98940 LOAD: AVG 0.328393 MAX 0.354941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98940 LOAD: AVG 0.328393 MAX 0.354941 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98940 LOAD: AVG 0.328393 MAX 0.347935 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98940 LDB: =============== DONE WITH MIGRATION ================ 98940 Info: useSync: 1 useProxySync: 0 PRESSURE: 48892500 -226.147 -240.572 55.9191 -240.572 528.998 -115.835 55.9191 -115.835 23.9271 GPRESSURE: 48892500 -135.517 -195.248 142.548 -193.482 447.103 -49.3722 106.646 -5.75202 108.294 PRESSAVG: 48892500 -57.0667 -8.91681 -16.845 -8.91681 29.2788 -23.7098 -16.845 -23.7098 8.58073 GPRESSAVG: 48892500 -58.3621 -8.93044 -14.9949 -8.28591 29.119 -22.1213 -16.9746 -21.9358 8.00079 TIMING: 48892500 CPU: 98941.3, 0.00976696/step Wall: 98941.3, 0.00976696/step, 3.0047 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48892500 1912.5772 10313.9947 6784.6168 104.6528 -81108.8767 544.2370 0.0000 0.0000 24451.7644 -36997.0339 310.7362 -61448.7983 -36825.0813 310.6442 108.9260 139.9603 350037.0774 -6.4024 -7.0808 PRESSURE: 48893000 400.603 136.512 29.4477 136.512 8.74266 139.041 29.4477 139.041 -227.481 GPRESSURE: 48893000 457.681 151.025 34.0615 155.493 -64.3773 55.0824 354.527 150.965 -223.804 PRESSAVG: 48893000 6.6067 -29.0645 20.599 -29.0645 -15.7805 -3.06363 20.599 -3.06363 5.34942 GPRESSAVG: 48893000 6.55933 -26.9215 19.961 -29.095 -16.7473 -4.72878 21.7796 -4.37296 6.02413 TIMING: 48893000 CPU: 98946.2, 0.00973392/step Wall: 98946.2, 0.00973392/step, 2.99318 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48893000 1939.1695 10385.7270 6814.0988 85.2522 -81450.8185 616.5674 0.0000 0.0000 24618.8941 -36991.1095 312.8601 -61610.0036 -36808.3926 310.3695 60.6215 56.4999 350124.7468 -1.2748 -1.3879 PRESSURE: 48893500 -199.279 -168.963 -223.189 -168.963 347.884 200.407 -223.189 200.407 250.052 GPRESSURE: 48893500 -50.5369 -62.2623 -231.742 150.447 335.388 180.301 -95.3553 436.725 178.373 PRESSAVG: 48893500 -78.6706 -49.1902 -14.804 -49.1902 45.6221 -67.873 -14.804 -67.873 -10.8883 GPRESSAVG: 48893500 -78.0556 -50.2383 -12.6727 -46.5676 44.8828 -65.687 -16.1065 -67.7657 -10.8372 TIMING: 48893500 CPU: 98951.1, 0.00977196/step Wall: 98951.1, 0.00977196/step, 3.00352 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48893500 1847.0416 10349.0921 6874.6582 102.2009 -81428.7174 717.5381 0.0000 0.0000 24280.1525 -37258.0340 308.5553 -61538.1865 -37092.8386 309.9865 132.8859 154.4082 350412.3770 -14.6456 -14.6700 LDB: ============= START OF LOAD BALANCING ============== 98955.2 LDB: ============== END OF LOAD BALANCING =============== 98955.2 LDB: =============== DONE WITH MIGRATION ================ 98955.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98955.6 LDB: Largest compute 2523 load 0.041886 is 12.7% of average load 0.329572 LDB: Average compute 0.012444 is 3.8% of average load 0.329572 LDB: TIME 98955.6 LOAD: AVG 0.329572 MAX 0.349228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98955.6 LOAD: AVG 0.329572 MAX 0.349228 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98955.6 LOAD: AVG 0.329572 MAX 0.347846 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98955.6 LDB: =============== DONE WITH MIGRATION ================ 98955.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48894000 -447.574 -263.012 -177.99 -263.012 80.0771 -174.668 -177.99 -174.668 -298.767 GPRESSURE: 48894000 -304.276 -229.916 -226.323 -131.982 21.9437 -58.1044 -97.1167 -103.493 -247.149 PRESSAVG: 48894000 -46.4853 7.81635 -0.710264 7.81635 -20.5981 -28.2579 -0.710264 -28.2579 -9.79298 GPRESSAVG: 48894000 -49.3542 6.47887 -2.69503 6.11298 -19.111 -29.3934 -0.672301 -28.258 -10.6232 TIMING: 48894000 CPU: 98956, 0.00975233/step Wall: 98956, 0.00975233/step, 2.99613 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48894000 1881.0258 10301.3719 6920.8440 76.7303 -81351.1450 471.0509 0.0000 0.0000 24325.4781 -37374.6440 309.1313 -61700.1220 -37183.2678 309.8749 -222.0876 -176.4938 350851.8335 -25.6255 -26.3628 PRESSURE: 48894500 -488.547 83.7714 13.726 83.7714 65.6792 -48.13 13.726 -48.13 -183.23 GPRESSURE: 48894500 -373.294 53.1594 9.07817 -90.1246 86.794 42.8478 62.248 0.198019 -225.229 PRESSAVG: 48894500 -46.9317 -77.2115 -3.45427 -77.2115 109.744 1.09997 -3.45427 1.09997 4.72078 GPRESSAVG: 48894500 -46.3663 -76.7543 -5.0802 -77.2817 108.195 2.2446 -3.98205 0.581441 4.23858 TIMING: 48894500 CPU: 98960.8, 0.0096647/step Wall: 98960.8, 0.0096647/step, 2.96787 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48894500 1919.6710 10434.0270 6884.8057 90.5905 -81415.9942 663.0200 0.0000 0.0000 24416.1198 -37007.7603 310.2832 -61423.8801 -36826.8662 309.9685 -202.0329 -170.5764 349797.0590 22.5111 22.0225 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 -84.7161 16.7868 436.984 16.7868 -460.406 77.9585 436.984 77.9585 -268.903 GPRESSURE: 48895000 -81.4095 119.497 429.857 45.5438 -386.189 9.95772 359.686 -94.9933 -301.739 PRESSAVG: 48895000 -31.5012 -43.7602 32.3511 -43.7602 36.3041 2.77978 32.3511 2.77978 -15.7718 GPRESSAVG: 48895000 -32.4412 -42.7276 34.6212 -44.5867 35.0593 1.42727 31.82 1.37359 -18.4612 TIMING: 48895000 CPU: 98965.7, 0.00978386/step Wall: 98965.7, 0.00978386/step, 3.0031 hours remaining, 3952.394531 MB of memory 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 1905.7928 10378.7110 6892.5589 92.5115 -81610.6572 629.6365 0.0000 0.0000 24512.8435 -37198.6030 311.5124 -61711.4465 -37013.0925 310.8874 -271.3417 -256.4456 349166.5746 -3.6563 -5.2811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48895000 LDB: ============= START OF LOAD BALANCING ============== 98970.8 LDB: ============== END OF LOAD BALANCING =============== 98970.8 LDB: =============== DONE WITH MIGRATION ================ 98970.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98971.2 LDB: Largest compute 2629 load 0.041610 is 12.6% of average load 0.330575 LDB: Average compute 0.012439 is 3.8% of average load 0.330575 LDB: TIME 98971.2 LOAD: AVG 0.330575 MAX 0.353343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98971.2 LOAD: AVG 0.330575 MAX 0.353343 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98971.2 LOAD: AVG 0.330575 MAX 0.350156 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98971.2 LDB: =============== DONE WITH MIGRATION ================ 98971.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48895500 -595.395 -182.141 -2.24303 -182.141 424.645 -348.372 -2.24303 -348.372 -213.482 GPRESSURE: 48895500 -541.92 -7.41736 100.346 -268.848 323.909 -353.651 -140.43 -262.746 -146.02 PRESSAVG: 48895500 -5.42611 -5.71762 87.6268 -5.71762 60.7062 53.5028 87.6268 53.5028 10.249 GPRESSAVG: 48895500 -5.30124 -7.26391 87.9604 -5.83285 60.764 54.5491 87.2437 53.1234 10.238 TIMING: 48895500 CPU: 98970.5, 0.00972579/step Wall: 98970.5, 0.00972579/step, 2.98393 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48895500 1902.6973 10387.8615 6922.2367 99.3757 -81683.5580 766.1210 0.0000 0.0000 24500.9422 -37104.3237 311.3612 -61605.2659 -36923.2900 309.9488 -128.0771 -121.3435 350161.8570 21.8430 21.9003 PRESSURE: 48896000 63.9508 497.434 -107.595 497.434 255.748 427.228 -107.595 427.228 323.284 GPRESSURE: 48896000 185.942 348.519 -51.0737 687.347 156.154 398.082 -69.3257 412.802 307.979 PRESSAVG: 48896000 -73.3751 -51.2452 69.9511 -51.2452 45.7646 36.7024 69.9511 36.7024 3.16553 GPRESSAVG: 48896000 -74.0866 -49.2344 69.5874 -48.2001 45.4074 36.0354 70.3088 36.5657 4.18723 TIMING: 48896000 CPU: 98975.4, 0.00973271/step Wall: 98975.4, 0.00973271/step, 2.9847 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48896000 1892.6088 10527.3158 6835.5910 100.5499 -81546.7573 682.8008 0.0000 0.0000 24342.2806 -37165.6104 309.3449 -61507.8910 -36997.8377 310.6599 214.3276 216.6917 349002.6534 -8.1483 -8.1640 PRESSURE: 48896500 113.89 -369.969 -35.5099 -369.969 -649.419 221.916 -35.5099 221.916 -651.728 GPRESSURE: 48896500 -17.1159 -388.348 -120.197 -352.553 -512.225 82.7532 78.8765 151.395 -562.61 PRESSAVG: 48896500 -4.96059 7.72031 11.3969 7.72031 -18.8962 -16.068 11.3969 -16.068 -17.1185 GPRESSAVG: 48896500 -3.96842 6.56 12.7873 6.96201 -19.5209 -17.8428 12.7277 -16.2138 -16.3951 TIMING: 48896500 CPU: 98980.3, 0.00974337/step Wall: 98980.3, 0.00974337/step, 2.98661 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48896500 1908.4520 10493.6983 6866.6407 88.6304 -81312.2977 502.3849 0.0000 0.0000 24323.4839 -37129.0074 309.1060 -61452.4913 -36952.1080 310.1034 -395.7521 -363.9838 350405.9250 -13.6585 -13.2948 LDB: ============= START OF LOAD BALANCING ============== 98986.4 LDB: ============== END OF LOAD BALANCING =============== 98986.4 LDB: =============== DONE WITH MIGRATION ================ 98986.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 98986.7 LDB: Largest compute 100 load 0.041403 is 12.6% of average load 0.329347 LDB: Average compute 0.012429 is 3.8% of average load 0.329347 LDB: TIME 98986.7 LOAD: AVG 0.329347 MAX 0.354908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 98986.8 LOAD: AVG 0.329347 MAX 0.354908 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 98986.8 LOAD: AVG 0.329347 MAX 0.348314 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 98986.8 LDB: =============== DONE WITH MIGRATION ================ 98986.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48897000 -235.003 -172.938 80.015 -172.938 -352.573 104.782 80.015 104.782 -319.741 GPRESSURE: 48897000 -302.929 -73.4525 26.9548 -158.52 -301.313 7.13904 -9.49869 146.742 -210.338 PRESSAVG: 48897000 1.71128 22.3606 14.7577 22.3606 90.0462 -5.11906 14.7577 -5.11906 4.99045 GPRESSAVG: 48897000 2.5533 25.1075 14.1087 20.6605 89.6722 -6.7997 12.7763 -6.05252 5.79255 TIMING: 48897000 CPU: 98985.2, 0.00974344/step Wall: 98985.2, 0.00974344/step, 2.98528 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48897000 1948.6753 10431.2936 6892.8068 87.5925 -81520.0009 591.3489 0.0000 0.0000 24212.7017 -37355.5820 307.6982 -61568.2837 -37190.5323 309.7973 -302.4391 -271.5265 350306.1020 32.2493 32.6727 PRESSURE: 48897500 570.088 -36.4979 347.993 -36.4979 -42.8912 -136.838 347.993 -136.838 779.941 GPRESSURE: 48897500 507.297 -3.20382 311.197 21.2768 102.1 -53.3395 146.961 -221.149 815.47 PRESSAVG: 48897500 -63.5779 36.1837 49.249 36.1837 59.8259 -14.8804 49.249 -14.8804 -14.5685 GPRESSAVG: 48897500 -63.5496 34.5966 49.079 36.9718 59.3481 -15.175 47.9372 -14.9446 -14.9139 TIMING: 48897500 CPU: 98990, 0.00969093/step Wall: 98990, 0.00969093/step, 2.96785 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48897500 1843.5586 10511.0061 6848.6895 92.2050 -81562.3319 650.0589 0.0000 0.0000 24219.3133 -37397.5005 307.7822 -61616.8138 -37225.5086 309.4345 435.7125 474.9558 348194.6075 -6.1068 -6.3718 PRESSURE: 48898000 -331.893 -175.026 -85.0745 -175.026 -310.634 -230.22 -85.0745 -230.22 364.945 GPRESSURE: 48898000 -347.404 -187.895 -164.47 -279.36 -186.533 -327.993 -197.111 -209.836 370.549 PRESSAVG: 48898000 -49.7689 43.3297 52.9031 43.3297 16.9681 16.595 52.9031 16.595 -20.513 GPRESSAVG: 48898000 -48.8608 41.3838 53.0979 44.6908 17.034 17.4 53.9959 15.8321 -21.2949 TIMING: 48898000 CPU: 98994.9, 0.00976347/step Wall: 98994.9, 0.00976347/step, 2.98871 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48898000 1798.6996 10438.7164 6945.5992 78.2479 -81681.3481 598.1590 0.0000 0.0000 24458.3610 -37363.5650 310.8200 -61821.9261 -37192.6076 308.8736 -92.5275 -54.4627 348698.2563 -17.7713 -17.7073 PRESSURE: 48898500 -142.595 391.484 -8.36218 391.484 223.596 -258.411 -8.36218 -258.411 270.661 GPRESSURE: 48898500 -61.638 369.087 -22.504 347.805 284.504 -136.696 24.8906 -220.563 207.815 PRESSAVG: 48898500 21.6096 14.8352 -15.736 14.8352 -45.5546 29.1546 -15.736 29.1546 8.13459 GPRESSAVG: 48898500 21.9979 15.7743 -12.9028 16.5261 -47.609 30.9664 -15.0814 28.5849 8.8302 TIMING: 48898500 CPU: 98999.8, 0.009748/step Wall: 98999.8, 0.009748/step, 2.98262 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48898500 1890.5951 10510.5888 6866.9505 83.8882 -81517.0843 632.3771 0.0000 0.0000 24219.1263 -37313.5584 307.7798 -61532.6847 -37142.4089 309.3628 117.2206 143.5603 348993.0048 -5.2701 -5.5937 LDB: ============= START OF LOAD BALANCING ============== 99002 LDB: ============== END OF LOAD BALANCING =============== 99002 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99002 LDB: ============= START OF LOAD BALANCING ============== 99002.3 LDB: Largest compute 100 load 0.044566 is 13.5% of average load 0.329809 LDB: Average compute 0.012489 is 3.8% of average load 0.329809 LDB: TIME 99002.3 LOAD: AVG 0.329809 MAX 0.357226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99002.3 LOAD: AVG 0.329809 MAX 0.357226 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99002.3 LOAD: AVG 0.329809 MAX 0.349217 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99002.4 LDB: =============== DONE WITH MIGRATION ================ 99002.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48899000 509.771 -191.188 96.73 -191.188 -359.865 -8.85636 96.73 -8.85636 -184.381 GPRESSURE: 48899000 314.433 -85.5397 75.8746 -131.848 -147.836 -47.3398 25.0393 -142.167 -201.057 PRESSAVG: 48899000 8.36237 -2.2847 -47.4431 -2.2847 18.7593 -33.243 -47.4431 -33.243 -25.4338 GPRESSAVG: 48899000 8.45708 -0.946674 -47.5899 -4.04736 18.7862 -29.7584 -47.4454 -33.8778 -24.0933 TIMING: 48899000 CPU: 99004.7, 0.00981026/step Wall: 99004.7, 0.00981026/step, 3.00031 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48899000 1875.5478 10593.9775 6861.6454 92.3420 -81318.1420 495.2633 0.0000 0.0000 24333.2763 -37066.0896 309.2304 -61399.3660 -36898.4303 311.2040 -11.4916 -11.4866 350442.2608 0.5626 1.0500 PRESSURE: 48899500 -101.687 76.9112 -91.1018 76.9112 -603.451 -93.4059 -91.1018 -93.4059 -275.192 GPRESSURE: 48899500 -212.663 99.3988 -61.7332 145.166 -571.123 17.664 -175.751 -80.0286 -86.4906 PRESSAVG: 48899500 9.28561 18.3868 42.4044 18.3868 -0.774728 -72.0078 42.4044 -72.0078 -8.16734 GPRESSAVG: 48899500 11.734 16.5552 41.0085 18.4164 -1.22651 -73.2396 43.1718 -71.4879 -7.11213 TIMING: 48899500 CPU: 99009.5, 0.00975994/step Wall: 99009.5, 0.00975994/step, 2.98356 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48899500 1920.3236 10394.4182 6872.8591 80.5172 -81599.5719 611.0145 0.0000 0.0000 24499.3210 -37221.1183 311.3406 -61720.4394 -37043.1152 309.3759 -326.7765 -290.0923 349044.1448 0.1145 1.1318 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 770.395 410.407 52.3503 410.407 -116.55 201.535 52.3503 201.535 750.235 GPRESSURE: 48900000 730.215 111.566 33.2694 240.712 -7.57372 237.231 106.525 65.7317 734.991 PRESSAVG: 48900000 -44.9138 -6.82755 16.5342 -6.82755 42.4379 -37.3774 16.5342 -37.3774 11.4208 GPRESSAVG: 48900000 -45.9543 -5.81196 15.9999 -9.41274 43.388 -38.5513 18.1767 -35.3487 9.7719 TIMING: 48900000 CPU: 99014.4, 0.0097543/step Wall: 99014.4, 0.0097543/step, 2.98048 hours remaining, 3952.394531 MB of memory 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 1912.9424 10370.9966 6857.0386 100.1213 -81665.5703 814.2416 0.0000 0.0000 24384.1804 -37226.0494 309.8773 -61610.2298 -37051.1861 309.6118 468.0269 485.8776 350623.4759 2.9817 2.4019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48900000 LDB: ============= START OF LOAD BALANCING ============== 99017.6 LDB: ============== END OF LOAD BALANCING =============== 99017.6 LDB: =============== DONE WITH MIGRATION ================ 99017.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99018 LDB: Largest compute 2528 load 0.045273 is 13.7% of average load 0.329522 LDB: Average compute 0.012422 is 3.8% of average load 0.329522 LDB: TIME 99018 LOAD: AVG 0.329522 MAX 0.353966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99018 LOAD: AVG 0.329522 MAX 0.353966 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99018 LOAD: AVG 0.329522 MAX 0.348487 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99018 LDB: =============== DONE WITH MIGRATION ================ 99018 Info: useSync: 1 useProxySync: 0 PRESSURE: 48900500 68.3574 40.1757 29.8805 40.1757 -273.192 20.9886 29.8805 20.9886 -308.243 GPRESSURE: 48900500 39.4991 32.304 -47.5729 71.9556 -199.097 83.7338 109.163 120.767 -281.754 PRESSAVG: 48900500 20.3159 -17.5621 -19.4583 -17.5621 18.4513 -37.7595 -19.4583 -37.7595 33.4692 GPRESSAVG: 48900500 22.8879 -16.6146 -17.3278 -17.2291 17.9181 -37.9306 -20.1138 -36.7215 31.8013 TIMING: 48900500 CPU: 99019.3, 0.00979768/step Wall: 99019.3, 0.00979768/step, 2.99237 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48900500 1908.1857 10364.8404 6858.8370 106.3970 -81429.5397 596.1142 0.0000 0.0000 24337.7138 -37257.4516 309.2868 -61595.1654 -37081.5857 309.0318 -171.0256 -147.1175 350624.6537 24.0788 24.2024 PRESSURE: 48901000 -148.56 -224.219 440.985 -224.219 -68.9775 78.6016 440.985 78.6016 580.847 GPRESSURE: 48901000 -160.191 -236.093 461.682 11.369 1.66054 23.2271 416.472 134 586.176 PRESSAVG: 48901000 -12.6028 37.6914 -13.4284 37.6914 23.1007 27.3875 -13.4284 27.3875 5.12842 GPRESSAVG: 48901000 -11.4224 37.6078 -13.1266 37.8809 22.8913 28.2271 -13.6441 26.2247 5.79995 TIMING: 48901000 CPU: 99024.2, 0.00968704/step Wall: 99024.2, 0.00968704/step, 2.95724 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48901000 1887.4005 10428.1331 6848.8510 77.9441 -81497.9984 592.1985 0.0000 0.0000 24673.2976 -36990.1737 313.5515 -61663.4713 -36808.5638 310.4362 121.1031 142.5486 349178.3245 5.2088 5.7563 PRESSURE: 48901500 162.038 47.2444 108.577 47.2444 -284.683 427.186 108.577 427.186 -324.727 GPRESSURE: 48901500 290.743 -57.4991 78.816 -78.6455 -346.3 401.527 -60.7764 564.179 -423.387 PRESSAVG: 48901500 -45.4609 41.2796 70.636 41.2796 29.5347 -29.1684 70.636 -29.1684 9.16012 GPRESSAVG: 48901500 -46.6118 39.6531 68.2425 42.1411 30.3624 -31.6639 71.6308 -27.0583 8.74989 TIMING: 48901500 CPU: 99029, 0.0097092/step Wall: 99029, 0.0097092/step, 2.96266 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48901500 1996.5423 10480.6380 6915.2700 79.4743 -81586.5713 538.6519 0.0000 0.0000 24408.6940 -37167.3008 310.1889 -61575.9948 -36981.3367 310.4420 -149.1241 -159.6479 348360.9248 -2.2554 -2.4998 LDB: ============= START OF LOAD BALANCING ============== 99033.2 LDB: ============== END OF LOAD BALANCING =============== 99033.2 LDB: =============== DONE WITH MIGRATION ================ 99033.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99033.5 LDB: Largest compute 2528 load 0.044948 is 13.7% of average load 0.329252 LDB: Average compute 0.012434 is 3.8% of average load 0.329252 LDB: TIME 99033.5 LOAD: AVG 0.329252 MAX 0.35797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99033.6 LOAD: AVG 0.329252 MAX 0.35797 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99033.6 LOAD: AVG 0.329252 MAX 0.348545 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99033.6 LDB: =============== DONE WITH MIGRATION ================ 99033.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48902000 -204.333 135.794 -101.84 135.794 348.883 146.136 -101.84 146.136 90.9486 GPRESSURE: 48902000 -105.188 176.985 -47.4968 -11.3207 384.377 166.475 -163.699 -39.1924 19.3389 PRESSAVG: 48902000 29.1062 1.4127 62.433 1.4127 -6.93491 -39.4071 62.433 -39.4071 1.88903 GPRESSAVG: 48902000 27.6039 1.66354 64.9007 -0.819877 -6.47588 -38.179 62.3474 -41.0146 1.68312 TIMING: 48902000 CPU: 99033.9, 0.00974329/step Wall: 99033.9, 0.00974329/step, 2.9717 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48902000 1959.2313 10400.4906 6844.9340 81.6181 -81411.3848 642.0397 0.0000 0.0000 24487.6318 -36995.4392 311.1920 -61483.0710 -36809.8409 309.7588 78.4995 99.5093 348653.7882 8.0201 7.6037 PRESSURE: 48902500 297.675 -60.2808 40.1045 -60.2808 180.187 135.731 40.1045 135.731 121.952 GPRESSURE: 48902500 279.847 -120.973 157.934 69.6007 269.148 61.7776 41.6717 27.4398 96.3621 PRESSAVG: 48902500 -74.0313 -41.2189 10.9641 -41.2189 25.9727 -21.1799 10.9641 -21.1799 5.54548 GPRESSAVG: 48902500 -74.2962 -41.7048 11.7213 -41.1127 27.6448 -21.8636 10.6503 -19.1977 5.53794 TIMING: 48902500 CPU: 99038.8, 0.00974807/step Wall: 99038.8, 0.00974807/step, 2.97181 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48902500 1885.7188 10392.8960 6925.6849 90.1096 -81322.2873 539.3537 0.0000 0.0000 24392.4967 -37096.0276 309.9830 -61488.5243 -36909.6336 311.0000 199.9379 215.1190 349420.7548 -14.1710 -13.7045 PRESSURE: 48903000 530.067 37.7304 398.363 37.7304 245.281 224.131 398.363 224.131 547.903 GPRESSURE: 48903000 568.965 -212.577 218.344 -3.69824 225.502 298.842 307.968 168.909 604.496 PRESSAVG: 48903000 -85.4465 -24.2729 13.6002 -24.2729 37.7432 12.4133 13.6002 12.4133 -4.26528 GPRESSAVG: 48903000 -84.515 -24.2916 13.4106 -25.6656 36.4231 13.4099 13.6347 12.6008 -3.51805 TIMING: 48903000 CPU: 99043.7, 0.009774/step Wall: 99043.7, 0.009774/step, 2.97835 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48903000 1937.2920 10577.6386 6851.5091 96.7921 -81653.9921 633.9287 0.0000 0.0000 24531.4055 -37025.4260 311.7483 -61556.8316 -36852.8491 309.6430 441.0836 466.3210 349216.2226 -17.3229 -17.2033 LDB: ============= START OF LOAD BALANCING ============== 99048.8 LDB: ============== END OF LOAD BALANCING =============== 99048.8 LDB: =============== DONE WITH MIGRATION ================ 99048.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99049.2 LDB: Largest compute 2528 load 0.044494 is 13.5% of average load 0.329774 LDB: Average compute 0.012441 is 3.8% of average load 0.329774 LDB: TIME 99049.2 LOAD: AVG 0.329774 MAX 0.352238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99049.2 LOAD: AVG 0.329774 MAX 0.352238 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99049.2 LOAD: AVG 0.329774 MAX 0.349241 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99049.2 LDB: =============== DONE WITH MIGRATION ================ 99049.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48903500 333.799 106.35 -92.8284 106.35 21.0139 -39.0202 -92.8284 -39.0202 -20.4555 GPRESSURE: 48903500 294.401 102.45 -61.3834 172.102 61.2341 -85.027 19.253 -38.5211 0.6847 PRESSAVG: 48903500 24.5701 -32.8242 -10.9869 -32.8242 26.0189 27.6447 -10.9869 27.6447 -3.72672 GPRESSAVG: 48903500 23.8105 -35.0727 -11.1669 -30.5926 26.3377 25.6144 -9.60484 27.8439 -4.78075 TIMING: 48903500 CPU: 99048.6, 0.00981325/step Wall: 99048.6, 0.00981325/step, 2.98895 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48903500 1921.2360 10533.6495 6881.6271 89.6247 -81640.3299 860.9483 0.0000 0.0000 24467.0087 -36886.2355 310.9299 -61353.2442 -36716.6142 310.2947 111.4526 118.7731 350187.2498 15.6208 15.1225 PRESSURE: 48904000 -1.46768 -175.02 -21.3883 -175.02 233.145 7.24033 -21.3883 7.24033 -515.607 GPRESSURE: 48904000 35.0471 -100.368 8.41759 -211.721 159.406 -49.8474 86.6521 40.4024 -395.656 PRESSAVG: 48904000 -99.5667 86.1585 -26.4775 86.1585 87.2365 24.988 -26.4775 24.988 16.47 GPRESSAVG: 48904000 -100.185 86.0367 -25.0509 83.2509 86.6582 26.5022 -28.7976 25.8559 15.1541 TIMING: 48904000 CPU: 99053.4, 0.00973159/step Wall: 99053.4, 0.00973159/step, 2.96273 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48904000 1931.8897 10363.9524 6884.8783 85.1361 -81368.7187 557.4333 0.0000 0.0000 24447.4903 -37097.9386 310.6819 -61545.4289 -36923.5436 310.7399 -94.6433 -67.0676 348355.1598 1.3799 0.5424 PRESSURE: 48904500 -9.81962 118.505 170.651 118.505 348.383 52.2669 170.651 52.2669 -165.36 GPRESSURE: 48904500 -4.6424 81.7169 324.707 194.555 366.779 82.4474 122.79 97.3386 -133.168 PRESSAVG: 48904500 -8.45611 76.04 -45.6209 76.04 44.6423 51.9667 -45.6209 51.9667 -8.83639 GPRESSAVG: 48904500 -6.92054 75.4486 -44.6044 77.6892 43.4279 51.0681 -45.9237 50.202 -7.32573 TIMING: 48904500 CPU: 99058.4, 0.00985816/step Wall: 99058.4, 0.00985816/step, 2.99989 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48904500 1894.1560 10468.2088 6860.9219 83.1833 -81628.5985 585.7816 0.0000 0.0000 24190.7797 -37545.5673 307.4196 -61736.3469 -37363.3882 309.4298 57.7345 76.3229 348972.2429 9.1166 9.7272 LDB: ============= START OF LOAD BALANCING ============== 99064.5 LDB: ============== END OF LOAD BALANCING =============== 99064.5 LDB: =============== DONE WITH MIGRATION ================ 99064.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99064.9 LDB: Largest compute 2528 load 0.044609 is 13.5% of average load 0.329484 LDB: Average compute 0.012457 is 3.8% of average load 0.329484 LDB: TIME 99064.9 LOAD: AVG 0.329484 MAX 0.354886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99064.9 LOAD: AVG 0.329484 MAX 0.354886 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99064.9 LOAD: AVG 0.329484 MAX 0.348587 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99064.9 LDB: =============== DONE WITH MIGRATION ================ 99064.9 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 444.889 39.1513 -226.293 39.1513 -444.83 313.597 -226.293 313.597 119.89 GPRESSURE: 48905000 320.528 -69.2967 -245.421 -39.3571 -237.347 288.01 -94.6788 278.252 127.943 PRESSAVG: 48905000 -96.0266 4.36442 -23.1504 4.36442 80.664 -0.76275 -23.1504 -0.76275 -40.1988 GPRESSAVG: 48905000 -96.2823 3.24218 -24.2659 2.16405 80.2246 -0.553465 -24.1248 -2.19389 -38.8192 TIMING: 48905000 CPU: 99063.3, 0.00990051/step Wall: 99063.3, 0.00990051/step, 3.0114 hours remaining, 3952.394531 MB of memory 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 1858.0841 10487.8769 6961.5090 74.5000 -81705.9673 789.5908 0.0000 0.0000 24596.5748 -36937.8317 312.5765 -61534.4065 -36750.8860 309.1182 39.9828 70.3749 349148.7872 -18.5205 -18.2923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48905000 PRESSURE: 48905500 -265.592 75.5595 -40.7331 75.5595 -9.96029 -245.141 -40.7331 -245.141 669.482 GPRESSURE: 48905500 -148.273 -120.191 -99.5488 53.2802 -124.121 -198.744 -186.666 -213.691 690.113 PRESSAVG: 48905500 31.481 -28.4567 -16.2982 -28.4567 44.1951 11.1331 -16.2982 11.1331 12.4484 GPRESSAVG: 48905500 33.4507 -29.1961 -15.9366 -29.6706 44.4182 10.6908 -16.1361 10.0124 10.5817 TIMING: 48905500 CPU: 99068.2, 0.00978414/step Wall: 99068.2, 0.00978414/step, 2.97465 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48905500 1810.1956 10378.7094 6917.2874 97.6451 -81601.5692 802.5581 0.0000 0.0000 24605.8541 -36989.3196 312.6944 -61595.1737 -36806.8479 310.5452 131.3100 139.2399 349984.3559 29.3749 29.4835 PRESSURE: 48906000 139.493 3.70866 -492.516 3.70866 -294.769 389.383 -492.516 389.383 108.048 GPRESSURE: 48906000 101.685 15.163 -445.53 74.2102 -306.568 411.827 -472.548 370.663 165.697 PRESSAVG: 48906000 -109.094 -4.82695 -69.8374 -4.82695 56.6024 24.1125 -69.8374 24.1125 -15.3803 GPRESSAVG: 48906000 -107.367 -3.1211 -67.7664 -4.96029 56.4529 21.8479 -70.1215 26.3456 -14.1259 TIMING: 48906000 CPU: 99073.1, 0.00978023/step Wall: 99073.1, 0.00978023/step, 2.9721 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48906000 1922.8696 10376.1747 6843.1325 89.4241 -81104.2912 376.4976 0.0000 0.0000 24480.5890 -37015.6037 311.1025 -61496.1927 -36835.5671 310.3056 -15.7427 -13.0619 350726.3576 -22.6238 -21.6799 PRESSURE: 48906500 137.333 141.719 211.601 141.719 78.529 254.831 211.601 254.831 -25.7144 GPRESSURE: 48906500 98.3651 135.49 203.339 159.695 114.35 126.125 35.5206 269.15 1.47056 PRESSAVG: 48906500 -67.2384 -5.06864 -65.0246 -5.06864 89.7741 -1.244 -65.0246 -1.244 -11.6239 GPRESSAVG: 48906500 -66.9195 -5.95243 -65.1921 -5.09662 89.8294 -0.376427 -64.5883 0.821774 -11.0259 TIMING: 48906500 CPU: 99078, 0.0097357/step Wall: 99078, 0.0097357/step, 2.95722 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48906500 1947.1384 10413.0652 6877.0671 81.1185 -81360.0858 594.8534 0.0000 0.0000 24493.8491 -36952.9942 311.2710 -61446.8432 -36770.7522 310.1570 63.3827 71.3952 350155.5371 3.6373 3.9613 LDB: ============= START OF LOAD BALANCING ============== 99080.1 LDB: ============== END OF LOAD BALANCING =============== 99080.1 LDB: =============== DONE WITH MIGRATION ================ 99080.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99080.5 LDB: Largest compute 2528 load 0.045995 is 13.9% of average load 0.330518 LDB: Average compute 0.012461 is 3.8% of average load 0.330518 LDB: TIME 99080.5 LOAD: AVG 0.330518 MAX 0.358348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99080.5 LOAD: AVG 0.330518 MAX 0.358348 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99080.5 LOAD: AVG 0.330518 MAX 0.350064 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99080.5 LDB: =============== DONE WITH MIGRATION ================ 99080.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48907000 358.874 -126.559 124.214 -126.559 -91.3592 -50.09 124.214 -50.09 7.68347 GPRESSURE: 48907000 477.294 -35.0458 268.44 -191.241 -140.042 -35.1102 -17.595 -154.138 22.187 PRESSAVG: 48907000 -86.088 46.2153 1.2765 46.2153 131.795 -63.1118 1.2765 -63.1118 -4.00631 GPRESSAVG: 48907000 -86.0959 45.8787 2.1818 47.2342 132.823 -60.6756 2.34967 -63.7309 -4.78922 TIMING: 48907000 CPU: 99082.9, 0.00980764/step Wall: 99082.9, 0.00980764/step, 2.97771 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48907000 1917.0542 10577.9216 6914.9686 97.1130 -81713.5523 792.8967 0.0000 0.0000 24483.8294 -36929.7688 311.1437 -61413.5982 -36759.9453 311.1331 91.7327 119.8131 349868.2897 13.9003 13.9793 PRESSURE: 48907500 376.379 -100.797 -80.5406 -100.797 211.146 -443.388 -80.5406 -443.388 213.463 GPRESSURE: 48907500 326.749 -175.477 -120.14 -26.455 256.211 -414.185 -7.12326 -288.508 264.11 PRESSAVG: 48907500 -49.076 -51.7866 42.7245 -51.7866 47.1318 -42.6271 42.7245 -42.6271 -2.13192 GPRESSAVG: 48907500 -50.2794 -51.8574 41.6741 -52.7267 46.8723 -41.6519 42.3434 -43.4521 -1.86751 TIMING: 48907500 CPU: 99087.7, 0.00973782/step Wall: 99087.7, 0.00973782/step, 2.95516 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48907500 1890.8528 10353.3725 6851.6619 70.7394 -81267.2217 643.8476 0.0000 0.0000 24337.6088 -37119.1386 309.2855 -61456.7475 -36938.7641 309.6076 266.9957 282.3566 351259.4820 -1.3587 -1.7582 PRESSURE: 48908000 -727.095 -211.436 -656.459 -211.436 -216.485 -216.882 -656.459 -216.882 169.351 GPRESSURE: 48908000 -628.289 -143.96 -497.691 -165.227 -203.995 -81.5922 -441.094 -220.574 121.809 PRESSAVG: 48908000 -18.0008 -22.245 -3.36076 -22.245 20.4711 -55.273 -3.36076 -55.273 5.65211 GPRESSAVG: 48908000 -17.9454 -22.9618 -3.76469 -20.9108 21.0694 -56.0994 -4.72772 -56.5011 5.3765 TIMING: 48908000 CPU: 99092.6, 0.00974281/step Wall: 99092.6, 0.00974282/step, 2.95532 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48908000 1948.9240 10349.6104 6877.2780 104.6901 -81317.1246 521.3060 0.0000 0.0000 24368.2424 -37147.0737 309.6748 -61515.3160 -36965.7927 310.1072 -258.0763 -236.8248 350584.1549 2.7075 2.8335 LDB: ============= START OF LOAD BALANCING ============== 99095.8 LDB: ============== END OF LOAD BALANCING =============== 99095.8 LDB: =============== DONE WITH MIGRATION ================ 99095.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99096.1 LDB: Largest compute 2528 load 0.045707 is 13.9% of average load 0.329066 LDB: Average compute 0.012359 is 3.8% of average load 0.329066 LDB: TIME 99096.2 LOAD: AVG 0.329066 MAX 0.363241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99096.2 LOAD: AVG 0.329066 MAX 0.363241 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99096.2 LOAD: AVG 0.329066 MAX 0.348247 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99096.2 LDB: =============== DONE WITH MIGRATION ================ 99096.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48908500 197.334 -318.159 -393.627 -318.159 314.895 320.188 -393.627 320.188 170.728 GPRESSURE: 48908500 330.334 -319.491 -92.0568 -480.651 258.537 135.176 -309.638 324.483 137.211 PRESSAVG: 48908500 -15.8282 -62.9406 -23.3553 -62.9406 47.5729 28.6402 -23.3553 28.6402 -2.69318 GPRESSAVG: 48908500 -15.1472 -63.536 -23.3552 -64.588 47.4413 27.6548 -20.519 27.7951 -2.28256 TIMING: 48908500 CPU: 99097.5, 0.0097867/step Wall: 99097.5, 0.0097867/step, 2.96727 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48908500 1870.0388 10459.3948 6843.2060 89.8606 -81520.6359 677.2226 0.0000 0.0000 24322.4408 -37258.4722 309.0927 -61580.9130 -37081.0133 310.0475 227.6523 242.0274 349951.6820 9.6838 10.0038 PRESSURE: 48909000 10.8895 -259.264 103.012 -259.264 -256.36 2.36254 103.012 2.36254 454.643 GPRESSURE: 48909000 55.051 -178.206 -40.6715 -390.033 -265.073 47.5304 105.171 -89.1966 445.541 PRESSAVG: 48909000 -23.0009 -94.611 1.29413 -94.611 80.4346 -23.9657 1.29413 -23.9657 -17.5957 GPRESSAVG: 48909000 -22.3453 -92.8382 -0.576639 -95.3556 80.0904 -23.0715 0.92378 -22.2903 -18.2146 TIMING: 48909000 CPU: 99102.4, 0.00976934/step Wall: 99102.4, 0.00976934/step, 2.96065 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48909000 1860.9744 10452.3912 6842.9682 102.6533 -81541.7944 727.2417 0.0000 0.0000 24364.0179 -37191.5477 309.6211 -61555.5656 -37006.8339 309.5760 69.7241 78.5061 349865.7369 13.2793 13.1768 PRESSURE: 48909500 -289.249 -175.315 -264.016 -175.315 -116.358 342.708 -264.016 342.708 -494.443 GPRESSURE: 48909500 -266.714 -137.526 -177.291 -92.2615 -127.589 525.727 -65.5198 412.114 -527.508 PRESSAVG: 48909500 -90.4941 -7.06109 28.5883 -7.06109 36.7995 -62.0873 28.5883 -62.0873 18.1915 GPRESSAVG: 48909500 -91.7601 -6.81655 28.6069 -6.57016 36.1313 -61.7076 29.6831 -60.6771 18.7099 TIMING: 48909500 CPU: 99107.3, 0.0097686/step Wall: 99107.3, 0.0097686/step, 2.95907 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48909500 1878.7745 10343.2034 6849.0381 89.0067 -81518.4802 658.9343 0.0000 0.0000 24252.1086 -37447.4147 308.1990 -61699.5232 -37280.6578 309.3109 -300.0169 -307.2703 350859.4164 -11.8344 -12.3063 LDB: ============= START OF LOAD BALANCING ============== 99111.4 LDB: ============== END OF LOAD BALANCING =============== 99111.4 LDB: =============== DONE WITH MIGRATION ================ 99111.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99111.8 LDB: Largest compute 2547 load 0.043363 is 13.2% of average load 0.328321 LDB: Average compute 0.012429 is 3.8% of average load 0.328321 LDB: TIME 99111.8 LOAD: AVG 0.328321 MAX 0.358456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99111.8 LOAD: AVG 0.328321 MAX 0.358456 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99111.8 LOAD: AVG 0.328321 MAX 0.347368 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99111.8 LDB: =============== DONE WITH MIGRATION ================ 99111.8 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 PRESSURE: 48910000 135.878 -11.8851 277.941 -11.8851 31.4034 -93.5122 277.941 -93.5122 -177.141 GPRESSURE: 48910000 101.542 -112.978 388.149 -9.18486 159.008 -97.6759 278.535 -108.623 -188.828 PRESSAVG: 48910000 -72.4882 67.6736 30.6294 67.6736 95.4236 22.9699 30.6294 22.9699 4.68447 GPRESSAVG: 48910000 -70.7881 69.0554 30.7485 68.1326 95.0276 24.7701 30.2426 22.2009 3.38553 TIMING: 48910000 CPU: 99112.1, 0.00974017/step Wall: 99112.1, 0.00974017/step, 2.94911 hours remaining, 3952.394531 MB of memory 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 1900.5176 10407.3399 6848.2247 91.1922 -81202.3904 477.5616 0.0000 0.0000 24173.0024 -37304.5520 307.1937 -61477.5544 -37133.6693 307.7187 -3.2863 23.9073 351663.4370 9.2066 9.2083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48910000 WRITING VELOCITIES TO RESTART FILE AT STEP 48910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48910500 -184.553 -226.798 90.8926 -226.798 -181.458 -286.503 90.8926 -286.503 -23.6725 GPRESSURE: 48910500 -167.875 -175.857 98.5558 -269.565 -131.806 -250.933 23.9756 -255.945 -20.9418 PRESSAVG: 48910500 -23.3455 -18.1932 -28.5553 -18.1932 22.3829 12.2273 -28.5553 12.2273 -25.3114 GPRESSAVG: 48910500 -25.1327 -17.8392 -27.0821 -18.1838 22.1016 13.5789 -31.305 12.3184 -24.0777 TIMING: 48910500 CPU: 99117, 0.00971707/step Wall: 99117, 0.00971706/step, 2.94076 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48910500 1911.3328 10405.2810 6863.9713 98.9151 -81784.6754 720.1187 0.0000 0.0000 24380.1787 -37404.8778 309.8265 -61785.0565 -37235.0935 309.3940 -129.8944 -106.8742 350036.6325 -8.7580 -9.0363 PRESSURE: 48911000 -16.4911 60.3114 134.621 60.3114 -431.672 -161.985 134.621 -161.985 -52.5268 GPRESSURE: 48911000 -21.257 72.5776 93.0776 83.2243 -228.642 -122.109 149.134 -255.12 -178.556 PRESSAVG: 48911000 -31.4825 -22.9035 -35.0691 -22.9035 56.5874 -58.8141 -35.0691 -58.8141 18.4699 GPRESSAVG: 48911000 -30.4483 -22.0676 -36.3902 -24.5354 56.4961 -57.6926 -31.601 -57.662 17.2899 TIMING: 48911000 CPU: 99121.9, 0.00977036/step Wall: 99121.9, 0.00977036/step, 2.95553 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48911000 1894.3091 10486.8489 6862.4185 90.9111 -81271.1969 487.7189 0.0000 0.0000 24339.2795 -37109.7109 309.3067 -61448.9904 -36931.4912 309.5818 -166.8967 -142.8184 350775.9050 14.5249 14.4459 LDB: ============= START OF LOAD BALANCING ============== 99127 LDB: ============== END OF LOAD BALANCING =============== 99127 LDB: =============== DONE WITH MIGRATION ================ 99127 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99127.4 LDB: Largest compute 127 load 0.043616 is 13.2% of average load 0.330495 LDB: Average compute 0.012444 is 3.8% of average load 0.330495 LDB: TIME 99127.4 LOAD: AVG 0.330495 MAX 0.368086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99127.4 LOAD: AVG 0.330495 MAX 0.368086 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99127.4 LOAD: AVG 0.330495 MAX 0.349416 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99127.4 LDB: =============== DONE WITH MIGRATION ================ 99127.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48911500 250.823 276.089 -72.2474 276.089 275.13 43.7857 -72.2474 43.7857 -78.133 GPRESSURE: 48911500 415.355 184.901 -184.793 102.334 137.95 4.88692 162.887 155.807 -76.7569 PRESSAVG: 48911500 -42.7491 -36.5572 -10.0066 -36.5572 59.6426 -74.7327 -10.0066 -74.7327 -15.6494 GPRESSAVG: 48911500 -42.9568 -37.7603 -11.0483 -35.918 58.6859 -74.8554 -11.8237 -74.7108 -13.3829 TIMING: 48911500 CPU: 99126.8, 0.00981649/step Wall: 99126.8, 0.00981649/step, 2.96813 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48911500 1986.0267 10471.2355 6885.4363 97.6961 -81607.9099 800.7796 0.0000 0.0000 24563.9334 -36802.8021 312.1617 -61366.7355 -36618.2019 310.1647 149.2735 158.8494 349932.3530 0.4147 0.7821 PRESSURE: 48912000 116.315 58.0989 -45.0167 58.0989 125.81 -3.88126 -45.0167 -3.88126 407.418 GPRESSURE: 48912000 280.654 240.63 -97.9946 -13.6484 48.4167 69.7472 -12.2271 -7.86753 390.609 PRESSAVG: 48912000 7.66472 -12.979 -14.7454 -12.979 25.4965 6.47451 -14.7454 6.47451 18.0686 GPRESSAVG: 48912000 9.20785 -12.7709 -15.0703 -17.2272 25.0885 9.08137 -13.7841 4.10191 17.238 TIMING: 48912000 CPU: 99131.7, 0.00986489/step Wall: 99131.7, 0.00986489/step, 2.98139 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48912000 1942.7111 10475.8173 6911.4243 89.6745 -81285.2291 585.5130 0.0000 0.0000 24458.3639 -36821.7252 310.8201 -61280.0890 -36642.9355 311.1810 216.5145 239.8932 350476.6304 17.0766 17.1781 PRESSURE: 48912500 428.84 -272.007 35.7926 -272.007 492.195 303.598 35.7926 303.598 97.1377 GPRESSURE: 48912500 365.405 -223.477 61.8405 -169.718 565.037 243.462 -48.8713 332.324 141.483 PRESSAVG: 48912500 -39.9362 -73.3873 -20.1154 -73.3873 10.8734 -2.54822 -20.1154 -2.54822 13.1776 GPRESSAVG: 48912500 -40.2835 -72.4181 -20.0293 -72.8545 11.4701 -5.48877 -21.2158 -1.5798 13.7098 TIMING: 48912500 CPU: 99136.7, 0.0098792/step Wall: 99136.7, 0.0098792/step, 2.98434 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48912500 1907.8836 10408.7201 6931.1805 104.1828 -81600.0009 833.6932 0.0000 0.0000 24464.1871 -36950.1538 310.8941 -61414.3409 -36764.2420 310.5934 339.3908 357.3084 350698.7481 -5.2950 -5.0345 LDB: ============= START OF LOAD BALANCING ============== 99142.8 LDB: ============== END OF LOAD BALANCING =============== 99142.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99142.8 LDB: ============= START OF LOAD BALANCING ============== 99143.2 LDB: Largest compute 2632 load 0.042727 is 13.0% of average load 0.329754 LDB: Average compute 0.012408 is 3.8% of average load 0.329754 LDB: TIME 99143.2 LOAD: AVG 0.329754 MAX 0.354883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99143.2 LOAD: AVG 0.329754 MAX 0.354883 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99143.2 LOAD: AVG 0.329754 MAX 0.348921 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99143.2 LDB: =============== DONE WITH MIGRATION ================ 99143.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48913000 -558.701 269.695 143.764 269.695 -336.581 68.3193 143.764 68.3193 108.112 GPRESSURE: 48913000 -571.478 111.069 125.907 94.37 -227.542 27.0789 109.507 65.554 127.8 PRESSAVG: 48913000 -5.91308 -13.7519 -26.1737 -13.7519 37.7188 5.74705 -26.1737 5.74705 8.28355 GPRESSAVG: 48913000 -6.74266 -13.6539 -25.55 -15.3301 38.0283 6.09755 -24.2465 7.3922 7.61884 TIMING: 48913000 CPU: 99141.6, 0.0099328/step Wall: 99141.6, 0.0099328/step, 2.99915 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48913000 1909.6314 10445.4113 6845.2355 85.3010 -81405.1179 652.9932 0.0000 0.0000 24372.0478 -37094.4976 309.7232 -61466.5454 -36917.1669 310.7499 -262.3899 -223.7399 350936.6828 13.3631 12.9682 PRESSURE: 48913500 -411.101 -138.331 48.594 -138.331 -451.207 125.184 48.594 125.184 194.07 GPRESSURE: 48913500 -396.408 -63.7607 189.128 56.0301 -307.408 200.523 78.5343 89.1377 123.114 PRESSAVG: 48913500 23.3037 -19.7376 32.7432 -19.7376 -60.0432 1.62201 32.7432 1.62201 -10.6119 GPRESSAVG: 48913500 22.5245 -19.7981 32.0024 -19.7555 -61.7503 0.848271 33.7166 2.26342 -10.336 TIMING: 48913500 CPU: 99146.5, 0.00979581/step Wall: 99146.5, 0.00979581/step, 2.95643 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48913500 1941.8826 10329.9190 6827.5112 90.9723 -80961.1787 266.3525 0.0000 0.0000 24197.9266 -37306.6145 307.5104 -61504.5411 -37125.0796 309.1153 -222.7458 -193.5673 350414.3009 -15.7838 -16.5206 PRESSURE: 48914000 80.8751 10.5008 -355.631 10.5008 104.289 -179.545 -355.631 -179.545 -275.456 GPRESSURE: 48914000 44.147 -164.381 -116.122 2.22887 111.893 -167.734 -220.18 -45.4012 -179.367 PRESSAVG: 48914000 57.4209 -73.4686 -29.8143 -73.4686 -42.0479 20.69 -29.8143 20.69 -1.30804 GPRESSAVG: 48914000 56.4587 -73.0558 -28.4704 -72.4826 -43.8306 20.7333 -28.7689 20.4485 -0.061817 TIMING: 48914000 CPU: 99151.4, 0.00979565/step Wall: 99151.4, 0.00979565/step, 2.95502 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48914000 1890.9954 10359.0074 6876.4193 87.3381 -81243.3195 557.1558 0.0000 0.0000 24162.3775 -37310.0260 307.0586 -61472.4035 -37133.7010 309.4842 -30.0974 -7.7757 351087.3395 4.6883 4.1888 PRESSURE: 48914500 -123.03 -310.431 -307.886 -310.431 -337.212 128.269 -307.886 128.269 76.8727 GPRESSURE: 48914500 -168.455 -84.6673 -213.14 -142.453 -254.951 -22.3815 -298.334 214.612 149.806 PRESSAVG: 48914500 -26.1511 -48.6237 -35.5103 -48.6237 19.6402 27.7813 -35.5103 27.7813 -23.1155 GPRESSAVG: 48914500 -24.7707 -47.5552 -36.1669 -49.5902 19.8426 24.7926 -32.8677 30.022 -22.9776 TIMING: 48914500 CPU: 99156.3, 0.00972692/step Wall: 99156.3, 0.00972692/step, 2.93294 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48914500 1887.2459 10292.6181 6870.4870 87.1922 -81402.3174 515.0516 0.0000 0.0000 24461.5160 -37288.2066 310.8601 -61749.7225 -37105.7981 309.5061 -127.7898 -91.2001 350010.7750 -9.8755 -9.3019 LDB: ============= START OF LOAD BALANCING ============== 99158.5 LDB: ============== END OF LOAD BALANCING =============== 99158.5 LDB: =============== DONE WITH MIGRATION ================ 99158.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99158.9 LDB: Largest compute 2608 load 0.042076 is 12.8% of average load 0.328728 LDB: Average compute 0.012436 is 3.8% of average load 0.328728 LDB: TIME 99158.9 LOAD: AVG 0.328728 MAX 0.356347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99158.9 LOAD: AVG 0.328728 MAX 0.356347 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99158.9 LOAD: AVG 0.328728 MAX 0.34808 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99158.9 LDB: =============== DONE WITH MIGRATION ================ 99158.9 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 -361.479 -290.945 -8.57562 -290.945 -194.768 160.024 -8.57562 160.024 -714.236 GPRESSURE: 48915000 -303.211 -238.256 -146.471 -142.321 -274.639 124.338 -31.6519 -3.84911 -606.228 PRESSAVG: 48915000 -4.8234 -67.846 -10.7553 -67.846 16.23 9.40434 -10.7553 9.40434 18.3217 GPRESSAVG: 48915000 -5.14251 -69.8258 -10.9662 -68.5265 16.3085 9.62195 -13.8162 9.61493 18.2473 TIMING: 48915000 CPU: 99161.2, 0.00982398/step Wall: 99161.2, 0.00982398/step, 2.96084 hours remaining, 3952.394531 MB of memory 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 1953.8938 10347.7532 6812.6226 71.5224 -81340.2793 664.6766 0.0000 0.0000 24609.3455 -36880.4651 312.7388 -61489.8106 -36696.9335 309.8714 -423.4942 -394.6925 350292.3896 9.9094 9.8044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48915000 PRESSURE: 48915500 -192.858 -93.4926 -81.8841 -93.4926 -299.914 -293.789 -81.8841 -293.789 192.697 GPRESSURE: 48915500 -123.942 49.6574 -41.9485 89.8053 -178.78 -246.093 -19.5405 -458.313 165.159 PRESSAVG: 48915500 -40.503 -72.4712 -33.622 -72.4712 13.7267 -2.21169 -33.622 -2.21169 11.8241 GPRESSAVG: 48915500 -39.6605 -74.1357 -33.4405 -68.7648 13.7485 -2.61964 -32.1308 -2.4751 11.2795 TIMING: 48915500 CPU: 99166.1, 0.0097832/step Wall: 99166.1, 0.0097832/step, 2.94719 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48915500 1947.5958 10403.8436 6862.0041 90.6651 -81412.7272 614.9293 0.0000 0.0000 24424.6045 -37069.0849 310.3911 -61493.6894 -36898.7093 310.4393 -100.0250 -45.8545 350435.9358 -4.9841 -4.8775 PRESSURE: 48916000 241.733 179.328 123.47 179.328 440.669 39.5786 123.47 39.5786 649.482 GPRESSURE: 48916000 207.358 -20.4416 114.467 21.3441 506.862 38.0013 174.079 69.5032 683.016 PRESSAVG: 48916000 -5.7537 -58.4685 -11.8636 -58.4685 26.6174 24.8383 -11.8636 24.8383 20.5551 GPRESSAVG: 48916000 -6.89643 -58.4251 -12.9768 -57.6061 27.2411 25.2174 -12.8975 25.041 21.5152 TIMING: 48916000 CPU: 99170.9, 0.0097173/step Wall: 99170.9, 0.0097173/step, 2.92599 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48916000 1893.6814 10372.7117 6853.2523 90.6595 -81693.0443 708.4040 0.0000 0.0000 24411.8341 -37362.5012 310.2288 -61774.3353 -37185.7599 309.3158 443.9614 465.7449 349552.7885 13.8063 13.9533 LDB: ============= START OF LOAD BALANCING ============== 99174.1 LDB: ============== END OF LOAD BALANCING =============== 99174.1 LDB: =============== DONE WITH MIGRATION ================ 99174.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99174.5 LDB: Largest compute 2527 load 0.044385 is 13.5% of average load 0.329286 LDB: Average compute 0.012443 is 3.8% of average load 0.329286 LDB: TIME 99174.5 LOAD: AVG 0.329286 MAX 0.357181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99174.5 LOAD: AVG 0.329286 MAX 0.357181 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99174.5 LOAD: AVG 0.329286 MAX 0.348684 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99174.5 LDB: =============== DONE WITH MIGRATION ================ 99174.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48916500 96.2357 49.6122 13.035 49.6122 273.151 279.466 13.035 279.466 -315.837 GPRESSURE: 48916500 176.081 249.3 75.435 -149.659 218.472 268.568 -137.166 488.47 -328.875 PRESSAVG: 48916500 -67.1981 13.7475 54.5566 13.7475 42.117 -19.2988 54.5566 -19.2988 -25.5883 GPRESSAVG: 48916500 -70.2133 14.3413 54.0721 14.2326 41.4356 -19.2963 52.7468 -16.3602 -24.0392 TIMING: 48916500 CPU: 99175.8, 0.00979795/step Wall: 99175.8, 0.00979795/step, 2.94891 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48916500 1877.4832 10481.1289 6925.6625 83.8190 -81569.2846 620.1343 0.0000 0.0000 24389.9705 -37191.0861 309.9509 -61581.0567 -37026.8859 308.6984 17.8499 21.8928 350493.5588 -16.8898 -17.6056 PRESSURE: 48917000 446.291 -17.986 332.26 -17.986 213.916 63.0921 332.26 63.0921 280.199 GPRESSURE: 48917000 395.667 -123.097 262.178 99.6727 226.522 194.186 116.808 102.838 305.633 PRESSAVG: 48917000 -60.7309 21.4936 44.3539 21.4936 46.1132 40.0803 44.3539 40.0803 0.98198 GPRESSAVG: 48917000 -62.3838 19.8937 42.7505 22.8124 47.1883 40.093 43.8851 38.3112 0.881174 TIMING: 48917000 CPU: 99180.8, 0.00983032/step Wall: 99180.8, 0.00983032/step, 2.95729 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48917000 1898.9239 10425.8483 6860.6175 73.3367 -81340.0299 578.1793 0.0000 0.0000 24514.0356 -36989.0886 311.5276 -61503.1242 -36810.6823 310.1943 313.4687 309.2741 349629.8704 -4.5452 -4.7714 PRESSURE: 48917500 47.2861 -74.7792 -36.2387 -74.7792 -414.395 296.306 -36.2387 296.306 -504.104 GPRESSURE: 48917500 48.4638 -274.544 -74.3737 -74.8026 -396.217 237.949 -67.8362 165.737 -447.039 PRESSAVG: 48917500 -28.8084 -3.47601 20.9828 -3.47601 35.5659 22.0158 20.9828 22.0158 6.10051 GPRESSAVG: 48917500 -30.0362 -1.67152 20.0978 -3.76687 34.3966 22.0906 21.7978 21.7953 4.90351 TIMING: 48917500 CPU: 99185.7, 0.00986615/step Wall: 99185.7, 0.00986615/step, 2.9667 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48917500 1930.4056 10387.6968 6881.6801 95.3425 -81483.4973 635.0698 0.0000 0.0000 24620.1714 -36933.1311 312.8763 -61553.3025 -36760.2965 311.1290 -290.4043 -264.9307 350716.9083 4.2860 3.0880 LDB: ============= START OF LOAD BALANCING ============== 99189.8 LDB: ============== END OF LOAD BALANCING =============== 99189.8 LDB: =============== DONE WITH MIGRATION ================ 99189.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99190.2 LDB: Largest compute 2605 load 0.045523 is 13.7% of average load 0.331288 LDB: Average compute 0.012482 is 3.8% of average load 0.331288 LDB: TIME 99190.2 LOAD: AVG 0.331288 MAX 0.359454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99190.2 LOAD: AVG 0.331288 MAX 0.359454 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99190.2 LOAD: AVG 0.331288 MAX 0.35021 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99190.2 LDB: =============== DONE WITH MIGRATION ================ 99190.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48918000 -823.176 -138.068 -37.3299 -138.068 -224.354 -81.4906 -37.3299 -81.4906 -109.04 GPRESSURE: 48918000 -830.74 36.3169 -63.4322 -63.1565 -58.0914 109.172 201.953 -43.6022 -134.583 PRESSAVG: 48918000 -62.2649 5.39247 -13.8371 5.39247 20.9993 -47.1391 -13.8371 -47.1391 24.4376 GPRESSAVG: 48918000 -60.8636 7.27442 -13.8281 7.62117 20.7643 -45.162 -15.8284 -46.469 24.3557 TIMING: 48918000 CPU: 99190.6, 0.00982531/step Wall: 99190.6, 0.00982531/step, 2.95305 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48918000 1919.0138 10367.0114 6845.8310 89.2795 -81427.0035 768.8899 0.0000 0.0000 24343.4329 -37093.5450 309.3595 -61436.9780 -36915.8708 310.4117 -385.5234 -341.1380 350493.4418 -5.6094 -5.2479 PRESSURE: 48918500 -17.0246 -139.871 137.586 -139.871 149.71 -59.6199 137.586 -59.6199 -347.837 GPRESSURE: 48918500 -113.052 -48.6202 192.831 -256.314 182.288 -160.838 -9.95012 -82.0429 -289.133 PRESSAVG: 48918500 -70.8982 -45.9159 -28.5279 -45.9159 28.8865 26.2039 -28.5279 26.2039 -3.3016 GPRESSAVG: 48918500 -70.162 -46.7085 -27.136 -44.4132 28.2796 26.2314 -28.3563 25.971 -3.64094 TIMING: 48918500 CPU: 99195.5, 0.00981357/step Wall: 99195.5, 0.00981357/step, 2.94816 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48918500 1900.6300 10453.9449 6840.2131 83.2772 -81359.2115 629.5672 0.0000 0.0000 24373.3017 -37078.2774 309.7391 -61451.5792 -36898.6917 310.1122 -71.7171 -73.2991 350556.7314 -15.1044 -15.1744 PRESSURE: 48919000 60.8288 -187.063 -494.312 -187.063 -8.59106 257.151 -494.312 257.151 296.646 GPRESSURE: 48919000 68.9855 -280.315 -441.304 92.2172 -12.4577 305.594 -260.946 322.292 351.737 PRESSAVG: 48919000 -27.4734 46.47 10.8463 46.47 81.8948 4.08994 10.8463 4.08994 8.54011 GPRESSAVG: 48919000 -27.6551 46.4592 11.9445 47.4135 82.2801 5.26282 11.8627 3.61982 8.91538 TIMING: 48919000 CPU: 99200.4, 0.00980656/step Wall: 99200.4, 0.00980657/step, 2.94469 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48919000 1840.7526 10324.0356 6863.4616 92.6096 -81598.2683 726.2181 0.0000 0.0000 24331.9390 -37419.2519 309.2134 -61751.1908 -37240.5736 309.8064 116.2946 136.0884 349429.3940 20.9872 21.1801 LDB: ============= START OF LOAD BALANCING ============== 99205.6 LDB: ============== END OF LOAD BALANCING =============== 99205.6 LDB: =============== DONE WITH MIGRATION ================ 99205.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99206 LDB: Largest compute 2605 load 0.042427 is 12.8% of average load 0.330279 LDB: Average compute 0.012451 is 3.8% of average load 0.330279 LDB: TIME 99206 LOAD: AVG 0.330279 MAX 0.352988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99206 LOAD: AVG 0.330279 MAX 0.352988 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99206 LOAD: AVG 0.330279 MAX 0.348982 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99206 LDB: =============== DONE WITH MIGRATION ================ 99206 Info: useSync: 1 useProxySync: 0 PRESSURE: 48919500 -127.052 189.615 -112.161 189.615 427.608 -816.08 -112.161 -816.08 105.045 GPRESSURE: 48919500 2.77299 165.303 -153.169 364.529 329.635 -837.844 -120.669 -627.774 75.6756 PRESSAVG: 48919500 -29.8652 -58.4043 33.1844 -58.4043 23.4464 38.3862 33.1844 38.3862 8.24487 GPRESSAVG: 48919500 -29.1183 -56.743 34.292 -60.1983 22.8468 38.0486 33.8488 36.6255 8.20932 TIMING: 48919500 CPU: 99205.3, 0.00987036/step Wall: 99205.3, 0.00987036/step, 2.96248 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48919500 1825.0126 10502.5683 6868.8644 93.2756 -81810.5466 774.8396 0.0000 0.0000 24290.4199 -37455.5663 308.6858 -61745.9862 -37272.8199 308.0974 135.2001 136.0278 349717.5081 0.6087 0.6460 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 -338.022 -55.3733 279.548 -55.3733 -375.987 27.9853 279.548 27.9853 -174.419 GPRESSURE: 48920000 -329.721 -100.124 183.434 -257.321 -136.54 6.44296 194.547 101.647 -287.756 PRESSAVG: 48920000 -31.529 -19.315 31.4216 -19.315 27.467 4.96046 31.4216 4.96046 -34.5701 GPRESSAVG: 48920000 -33.2826 -19.6213 29.8225 -18.6638 27.7755 2.98831 30.6483 7.15196 -34.2886 TIMING: 48920000 CPU: 99210.3, 0.00981327/step Wall: 99210.3, 0.00981327/step, 2.94398 hours remaining, 3952.394531 MB of memory 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 1887.9625 10519.8587 6846.3759 93.3950 -81508.7437 504.8584 0.0000 0.0000 24457.9934 -37198.2998 310.8154 -61656.2932 -37010.6909 308.8675 -296.1429 -251.3389 349703.6022 -12.8774 -13.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48920000 PRESSURE: 48920500 -385.747 415.135 134.501 415.135 90.0576 21.4003 134.501 21.4003 263.29 GPRESSURE: 48920500 -364.088 234.441 357.834 286.528 232.246 96.1541 284.003 -57.3697 280.838 PRESSAVG: 48920500 -19.4496 -26.3265 121.944 -26.3265 70.5129 -43.2161 121.944 -43.2161 -4.25408 GPRESSAVG: 48920500 -17.7306 -26.2014 119.794 -27.8606 71.2694 -44.787 123.824 -41.5223 -4.08399 TIMING: 48920500 CPU: 99215.1, 0.00975109/step Wall: 99215.1, 0.00975108/step, 2.92397 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48920500 1891.7763 10465.0234 6863.3387 93.8530 -81498.4877 728.8292 0.0000 0.0000 24377.7784 -37077.8887 309.7960 -61455.6671 -36902.4073 309.5677 -10.7996 49.6655 350885.7292 15.6031 16.4849 LDB: ============= START OF LOAD BALANCING ============== 99221.2 LDB: ============== END OF LOAD BALANCING =============== 99221.2 LDB: =============== DONE WITH MIGRATION ================ 99221.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99221.6 LDB: Largest compute 2504 load 0.045370 is 13.8% of average load 0.328822 LDB: Average compute 0.012390 is 3.8% of average load 0.328822 LDB: TIME 99221.6 LOAD: AVG 0.328822 MAX 0.350207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99221.6 LOAD: AVG 0.328822 MAX 0.350207 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99221.6 LOAD: AVG 0.328822 MAX 0.348338 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99221.6 LDB: =============== DONE WITH MIGRATION ================ 99221.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48921000 340.888 162.422 289.613 162.422 355.754 -76.2497 289.613 -76.2497 141.848 GPRESSURE: 48921000 355.838 107.911 272.699 90.5313 376.438 82.2837 226.122 -200.087 141.957 PRESSAVG: 48921000 -10.1756 -33.1248 95.3867 -33.1248 13.7201 10.0493 95.3867 10.0493 14.9964 GPRESSAVG: 48921000 -11.7425 -32.0029 96.3878 -33.4495 13.3201 9.90375 92.825 10.8713 12.9039 TIMING: 48921000 CPU: 99220, 0.00976139/step Wall: 99220, 0.00976139/step, 2.92571 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48921000 1863.7254 10326.7805 6829.3874 85.0964 -81684.8304 838.6011 0.0000 0.0000 24497.8823 -37243.3573 311.3223 -61741.2396 -37061.8410 310.0640 279.4968 291.4110 350156.1080 6.1803 4.8272 PRESSURE: 48921500 -228.706 -292.07 796.709 -292.07 -474.414 -169.956 796.709 -169.956 188.051 GPRESSURE: 48921500 -385.278 -407.738 762.22 -362.845 -304.834 -62.2995 703.96 -193.729 232.709 PRESSAVG: 48921500 -47.327 -39.4117 64.5094 -39.4117 37.602 -30.7647 64.5094 -30.7647 -24.4409 GPRESSAVG: 48921500 -47.4644 -39.6573 66.8284 -39.7122 39.3838 -30.8754 66.0747 -30.5015 -25.0107 TIMING: 48921500 CPU: 99224.9, 0.00976253/step Wall: 99224.9, 0.00976253/step, 2.92469 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48921500 1893.3644 10314.1535 6832.0912 83.2535 -81043.2610 313.9814 0.0000 0.0000 24448.5085 -37157.9084 310.6948 -61606.4169 -36970.5034 310.0171 -171.6894 -152.4678 351368.5628 -11.3886 -11.0304 PRESSURE: 48922000 -577.516 222.961 -42.0617 222.961 -36.4395 -29.7702 -42.0617 -29.7702 -142.207 GPRESSURE: 48922000 -564.484 195.057 -79.7816 202.157 -105.685 -200.787 -122.366 168.338 -38.7578 PRESSAVG: 48922000 -43.878 6.62245 12.2599 6.62245 65.3848 -23.2833 12.2599 -23.2833 -15.3035 GPRESSAVG: 48922000 -43.8973 7.43488 11.6416 3.85218 64.8322 -24.3542 12.2715 -24.9833 -13.9869 TIMING: 48922000 CPU: 99229.8, 0.00982439/step Wall: 99229.8, 0.00982439/step, 2.94186 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48922000 1933.1274 10457.5513 6850.0480 93.7266 -81378.1952 470.8802 0.0000 0.0000 24449.7333 -37123.1284 310.7104 -61572.8617 -36946.9370 309.6723 -252.0542 -236.3089 350152.3101 2.0677 2.3160 PRESSURE: 48922500 -54.755 -255.039 118.153 -255.039 -52.5391 106.399 118.153 106.399 334.243 GPRESSURE: 48922500 8.69633 -122.881 126.372 -255.703 -156.587 82.6855 392.695 209.558 381.773 PRESSAVG: 48922500 -67.2264 -16.5039 -12.9916 -16.5039 3.98818 -62.7957 -12.9916 -62.7957 1.19493 GPRESSAVG: 48922500 -68.3663 -18.1498 -14.099 -16.951 3.32582 -63.2151 -13.0799 -60.3168 1.53693 TIMING: 48922500 CPU: 99234.7, 0.00977685/step Wall: 99234.7, 0.00977685/step, 2.92626 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48922500 1905.8226 10417.4777 6878.4183 88.2176 -81503.4836 624.2515 0.0000 0.0000 24335.1013 -37254.1946 309.2536 -61589.2959 -37063.3017 310.3441 75.6498 77.9608 350648.7568 -20.6811 -21.1678 LDB: ============= START OF LOAD BALANCING ============== 99236.9 LDB: ============== END OF LOAD BALANCING =============== 99236.9 LDB: =============== DONE WITH MIGRATION ================ 99236.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99237.3 LDB: Largest compute 100 load 0.043697 is 13.2% of average load 0.329928 LDB: Average compute 0.012443 is 3.8% of average load 0.329928 LDB: TIME 99237.3 LOAD: AVG 0.329928 MAX 0.357136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99237.3 LOAD: AVG 0.329928 MAX 0.357136 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99237.3 LOAD: AVG 0.329928 MAX 0.349311 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99237.3 LDB: =============== DONE WITH MIGRATION ================ 99237.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48923000 -93.7578 109.957 81.8929 109.957 81.5504 -344.129 81.8929 -344.129 21.6536 GPRESSURE: 48923000 -200.288 244.193 81.8882 -118.12 145.82 -320.344 22.893 -24.1216 128.381 PRESSAVG: 48923000 11.5168 9.86751 14.1468 9.86751 39.4591 22.2698 14.1468 22.2698 -15.4331 GPRESSAVG: 48923000 10.3605 12.4159 14.3999 8.89315 39.5821 20.7862 14.1597 22.1586 -14.9839 TIMING: 48923000 CPU: 99239.6, 0.00983038/step Wall: 99239.6, 0.00983038/step, 2.94092 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48923000 1912.2877 10435.2226 6921.3128 92.4564 -81297.9930 598.9733 0.0000 0.0000 24364.5778 -36973.1625 309.6282 -61337.7403 -36797.3789 310.3818 3.1487 24.6374 349715.8229 11.8476 11.6529 PRESSURE: 48923500 -171.252 -477.137 345.945 -477.137 18.3444 -244.786 345.945 -244.786 -65.9793 GPRESSURE: 48923500 -182.694 -404.091 316.5 -363.062 -133.588 -198.847 288.071 -348.507 116.907 PRESSAVG: 48923500 -37.782 10.1285 19.1762 10.1285 32.343 -37.904 19.1762 -37.904 9.89817 GPRESSAVG: 48923500 -36.498 9.16575 17.7867 9.5375 31.6065 -37.9755 17.9625 -37.5046 10.4978 TIMING: 48923500 CPU: 99244.5, 0.00971473/step Wall: 99244.5, 0.00971473/step, 2.90497 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48923500 1962.0465 10360.3825 6836.3240 89.4346 -81335.0576 647.3710 0.0000 0.0000 24500.2220 -36939.2771 311.3520 -61439.4991 -36755.1288 310.2205 -72.9624 -66.4585 351551.4176 1.4864 1.8688 PRESSURE: 48924000 290.573 -11.4046 -12.8311 -11.4046 -644.093 101.271 -12.8311 101.271 -427.42 GPRESSURE: 48924000 213.407 134.29 214.167 134.714 -610.626 158.787 96.7835 85.3764 -342.015 PRESSAVG: 48924000 -15.1611 31.003 -3.39302 31.003 55.2774 -33.6435 -3.39302 -33.6435 -10.6513 GPRESSAVG: 48924000 -13.3768 32.1285 -3.47495 33.1149 53.8009 -34.7621 -4.42699 -32.9098 -10.8516 TIMING: 48924000 CPU: 99249.4, 0.00981415/step Wall: 99249.4, 0.00981416/step, 2.93334 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48924000 1948.7890 10367.1471 6886.6691 96.2817 -81737.1421 749.9449 0.0000 0.0000 24392.9212 -37295.3891 309.9884 -61688.3103 -37117.6811 309.5008 -260.3135 -246.4114 350978.3507 9.8217 9.8575 LDB: ============= START OF LOAD BALANCING ============== 99252.5 LDB: ============== END OF LOAD BALANCING =============== 99252.5 LDB: =============== DONE WITH MIGRATION ================ 99252.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99252.9 LDB: Largest compute 133 load 0.043871 is 13.3% of average load 0.329171 LDB: Average compute 0.012417 is 3.8% of average load 0.329171 LDB: TIME 99252.9 LOAD: AVG 0.329171 MAX 0.350035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99252.9 LOAD: AVG 0.329171 MAX 0.350035 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99252.9 LOAD: AVG 0.329171 MAX 0.348533 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99252.9 LDB: =============== DONE WITH MIGRATION ================ 99252.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48924500 152.191 -61.4247 -30.9874 -61.4247 -160.368 2.90827 -30.9874 2.90827 -5.7203 GPRESSURE: 48924500 168.958 -65.0065 -82.0516 -100.605 31.9955 110.814 20.7686 -158.302 -134.557 PRESSAVG: 48924500 -55.2676 7.16795 22.8226 7.16795 -4.00199 -0.0973414 22.8226 -0.0973414 -1.71586 GPRESSAVG: 48924500 -55.5329 7.68327 24.0719 8.0444 -2.08613 2.37736 20.2165 -1.60581 -0.511554 TIMING: 48924500 CPU: 99254.3, 0.0097596/step Wall: 99254.3, 0.0097596/step, 2.91568 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48924500 1917.1085 10568.2139 6879.8198 95.3039 -81594.0893 755.4317 0.0000 0.0000 24234.6286 -37143.5828 307.9768 -61378.2114 -36969.9695 308.3131 -4.6322 22.1322 349143.6482 -20.3285 -19.3769 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 121.864 -204.632 159.482 -204.632 113.976 -29.6654 159.482 -29.6654 238.884 GPRESSURE: 48925000 142.932 -246.408 172.231 -98.2852 212.61 15.0184 34.6194 -312.129 218.962 PRESSAVG: 48925000 -3.61695 54.9906 -16.4072 54.9906 17.2238 63.7888 -16.4072 63.7888 29.3433 GPRESSAVG: 48925000 -4.04886 57.5135 -16.8146 54.0673 16.4048 63.1883 -14.8868 63.8685 29.1286 TIMING: 48925000 CPU: 99259.1, 0.00972043/step Wall: 99259.1, 0.00972043/step, 2.90263 hours remaining, 3952.394531 MB of memory 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 1878.4591 10430.9760 6839.7112 85.2613 -81413.2508 608.1874 0.0000 0.0000 24314.0169 -37256.6389 308.9857 -61570.6558 -37082.8362 309.0101 158.2413 191.5014 350918.1648 14.3167 13.8282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48925000 PRESSURE: 48925500 -252.438 39.4099 349.658 39.4099 67.6293 -301.29 349.658 -301.29 -344.084 GPRESSURE: 48925500 -188.315 79.5897 176.153 16.1069 139.669 -270.123 257.958 -251.161 -358.275 PRESSAVG: 48925500 -77.1349 58.2204 11.2443 58.2204 77.1423 24.4286 11.2443 24.4286 35.1677 GPRESSAVG: 48925500 -76.7944 54.987 12.3346 57.1856 75.1608 24.3794 11.8324 26.5642 34.1131 TIMING: 48925500 CPU: 99264, 0.00983335/step Wall: 99264, 0.00983335/step, 2.93498 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48925500 1905.7580 10403.6192 6837.6918 91.4863 -81275.3040 507.6404 0.0000 0.0000 24318.2480 -37210.8604 309.0395 -61529.1083 -37038.8697 309.6853 -176.2975 -135.6401 351618.9724 11.7250 10.8265 LDB: ============= START OF LOAD BALANCING ============== 99268.2 LDB: ============== END OF LOAD BALANCING =============== 99268.2 LDB: =============== DONE WITH MIGRATION ================ 99268.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99268.5 LDB: Largest compute 2630 load 0.044931 is 13.6% of average load 0.329760 LDB: Average compute 0.012435 is 3.8% of average load 0.329760 LDB: TIME 99268.5 LOAD: AVG 0.32976 MAX 0.356152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99268.5 LOAD: AVG 0.32976 MAX 0.356152 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99268.6 LOAD: AVG 0.32976 MAX 0.349163 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99268.6 LDB: =============== DONE WITH MIGRATION ================ 99268.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48926000 -382.804 -76.8561 -25.6889 -76.8561 314.423 92.645 -25.6889 92.645 -338.024 GPRESSURE: 48926000 -192.093 -128.427 95.0982 14.5783 260.087 240.918 -127.553 222.478 -368.113 PRESSAVG: 48926000 -79.6936 42.4908 -41.3764 42.4908 84.4945 11.4041 -41.3764 11.4041 16.7476 GPRESSAVG: 48926000 -79.8141 44.221 -40.2357 45.4885 82.2752 12.3713 -42.782 8.98838 15.2429 TIMING: 48926000 CPU: 99268.9, 0.00971269/step Wall: 99268.9, 0.00971269/step, 2.89762 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48926000 1963.3581 10577.3470 6786.6519 81.3505 -81146.5529 553.8131 0.0000 0.0000 24294.6665 -36889.3658 308.7398 -61184.0323 -36715.2493 309.7897 -135.4682 -100.0398 351628.1821 7.1828 5.9014 PRESSURE: 48926500 -116.807 -224.617 -201.387 -224.617 247.67 258.771 -201.387 258.771 -407.743 GPRESSURE: 48926500 -261.614 -267.665 -48.5876 -182.61 207.576 327.249 -136.48 150.564 -106.809 PRESSAVG: 48926500 -62.1629 46.1216 -34.7028 46.1216 38.3461 60.7714 -34.7028 60.7714 -16.9181 GPRESSAVG: 48926500 -62.7068 46.2753 -34.0659 44.5164 39.2251 61.5084 -36.1 60.1258 -16.8742 TIMING: 48926500 CPU: 99273.8, 0.00974314/step Wall: 99273.8, 0.00974314/step, 2.90535 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48926500 1918.3857 10505.4936 6816.0512 85.8880 -81577.2059 536.4442 0.0000 0.0000 24418.6895 -37296.2537 310.3159 -61714.9432 -37114.9280 309.7753 -92.2936 -53.6154 349487.7559 -13.5783 -13.4519 PRESSURE: 48927000 -249.972 -110.58 -174.637 -110.58 -315.029 291.171 -174.637 291.171 -35.8081 GPRESSURE: 48927000 -180.614 3.04237 -72.7481 -88.1507 -273.612 269.326 -19.972 154.863 -64.4248 PRESSAVG: 48927000 -28.8051 -7.08038 -18.5697 -7.08038 37.5712 14.8543 -18.5697 14.8543 -30.3177 GPRESSAVG: 48927000 -29.9565 -6.88233 -19.4139 -5.64467 38.8751 15.2459 -19.4105 15.2603 -30.9581 TIMING: 48927000 CPU: 99278.7, 0.00979961/step Wall: 99278.7, 0.00979961/step, 2.92083 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48927000 1944.3628 10474.8180 6827.1925 99.7407 -81245.2358 484.1338 0.0000 0.0000 24207.1672 -37207.8207 307.6278 -61414.9879 -37040.8286 309.8752 -200.2699 -172.8834 350873.0386 -7.1839 -7.3465 LDB: ============= START OF LOAD BALANCING ============== 99283.8 LDB: ============== END OF LOAD BALANCING =============== 99283.8 LDB: =============== DONE WITH MIGRATION ================ 99283.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99284.2 LDB: Largest compute 107 load 0.044502 is 13.5% of average load 0.328807 LDB: Average compute 0.012379 is 3.8% of average load 0.328807 LDB: TIME 99284.2 LOAD: AVG 0.328807 MAX 0.361262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99284.2 LOAD: AVG 0.328807 MAX 0.361262 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99284.2 LOAD: AVG 0.328807 MAX 0.348352 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99284.2 LDB: =============== DONE WITH MIGRATION ================ 99284.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48927500 193.474 33.5367 -211.029 33.5367 344.2 475.813 -211.029 475.813 -158.142 GPRESSURE: 48927500 299.623 -84.5094 -133.463 37.5399 207.771 373.987 -280.024 268.314 -93.2354 PRESSAVG: 48927500 -79.0643 -8.31966 1.72342 -8.31966 5.84658 35.9857 1.72342 35.9857 -27.6601 GPRESSAVG: 48927500 -77.9574 -9.75617 1.00951 -10.6033 3.76126 35.2054 1.84368 35.9094 -27.653 TIMING: 48927500 CPU: 99283.5, 0.00976913/step Wall: 99283.5, 0.00976913/step, 2.91039 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48927500 1917.1731 10336.9479 6833.8027 92.5591 -81767.3757 888.6034 0.0000 0.0000 24529.4790 -37168.8105 311.7238 -61698.2896 -36987.0605 310.3515 126.5107 138.0528 351476.7142 -33.6259 -33.9497 PRESSURE: 48928000 254.923 -183.256 -225.461 -183.256 190.983 -106.907 -225.461 -106.907 -458.755 GPRESSURE: 48928000 287.697 -282.827 -157.327 -203.11 171.113 -82.8809 -144.419 -216.936 -468.748 PRESSAVG: 48928000 -50.7843 -6.45535 13.2239 -6.45535 79.9031 18.2675 13.2239 18.2675 -23.237 GPRESSAVG: 48928000 -50.3704 -4.98375 14.698 -7.55526 81.3093 18.8316 13.8803 18.3624 -23.6734 TIMING: 48928000 CPU: 99288.4, 0.0098077/step Wall: 99288.4, 0.0098077/step, 2.92051 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48928000 1984.5509 10473.0726 6811.9335 92.5716 -81393.4336 662.0191 0.0000 0.0000 24475.1675 -36894.1186 311.0336 -61369.2861 -36703.1086 310.8580 -4.2830 -3.3127 350331.0171 1.9606 2.4218 PRESSURE: 48928500 12.9626 -178.462 56.804 -178.462 -292.386 -201.137 56.804 -201.137 -321.658 GPRESSURE: 48928500 33.8839 -148.243 -65.305 -132.368 -221.12 -219.556 148.796 -115.898 -294.983 PRESSAVG: 48928500 -39.2115 -6.36809 16.1152 -6.36809 34.4922 -63.9442 16.1152 -63.9442 11.615 GPRESSAVG: 48928500 -39.0532 -8.79717 16.574 -7.18721 36.8811 -64.1291 17.7649 -63.1998 10.8987 TIMING: 48928500 CPU: 99293.3, 0.00977026/step Wall: 99293.3, 0.00977026/step, 2.90801 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48928500 1907.0032 10646.0291 6811.7562 85.2865 -81247.7740 560.2389 0.0000 0.0000 24483.8057 -36753.6544 311.1434 -61237.4600 -36570.8463 311.5899 -200.3608 -160.7399 351833.7643 2.2986 2.9088 LDB: ============= START OF LOAD BALANCING ============== 99299.4 LDB: ============== END OF LOAD BALANCING =============== 99299.4 LDB: =============== DONE WITH MIGRATION ================ 99299.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99299.8 LDB: Largest compute 2614 load 0.046995 is 14.3% of average load 0.328915 LDB: Average compute 0.012425 is 3.8% of average load 0.328915 LDB: TIME 99299.8 LOAD: AVG 0.328915 MAX 0.357085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99299.8 LOAD: AVG 0.328915 MAX 0.357085 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99299.8 LOAD: AVG 0.328915 MAX 0.347941 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99299.8 LDB: =============== DONE WITH MIGRATION ================ 99299.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48929000 193.478 484.474 265.464 484.474 1.41094 -184.817 265.464 -184.817 -122.378 GPRESSURE: 48929000 83.0036 242.229 301.774 343.953 19.1683 -341.402 29.5742 -130.165 -31.9529 PRESSAVG: 48929000 5.75246 -41.9138 6.716 -41.9138 -6.5241 -4.00456 6.716 -4.00456 4.80317 GPRESSAVG: 48929000 6.70486 -41.1366 8.26861 -40.7828 -7.75991 -4.13114 4.48636 -6.40265 5.66917 TIMING: 48929000 CPU: 99298.2, 0.00979934/step Wall: 99298.2, 0.00979934/step, 2.9153 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48929000 2007.6743 10519.6115 6887.0570 95.9727 -81536.6873 662.7296 0.0000 0.0000 24565.3027 -36798.3394 312.1791 -61363.6421 -36630.3530 311.8258 24.1702 23.4064 350671.7088 1.3438 1.5380 PRESSURE: 48929500 224.399 120.936 383.647 120.936 297.72 101.071 383.647 101.071 593.753 GPRESSURE: 48929500 376.872 -27.317 247.162 147.949 315.526 145.885 513.286 179.577 515.069 PRESSAVG: 48929500 -21.6888 -52.8184 23.6734 -52.8184 31.3701 13.9864 23.6734 13.9864 18.3826 GPRESSAVG: 48929500 -22.0612 -50.8735 22.9655 -53.7759 33.6905 12.2564 25.1046 15.1094 18.0652 TIMING: 48929500 CPU: 99303.1, 0.00980414/step Wall: 99303.1, 0.00980414/step, 2.91537 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48929500 1927.5149 10411.8196 6900.0833 81.1879 -81427.5024 603.1905 0.0000 0.0000 24650.0371 -36853.6691 313.2559 -61503.7061 -36676.2554 311.8184 371.9577 402.4890 348406.0736 9.3546 9.8982 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 -337.184 -33.0765 -108.446 -33.0765 -118.083 -448.883 -108.446 -448.883 367.064 GPRESSURE: 48930000 -299.507 -102.575 -196.379 -72.0961 -54.5501 -547.865 -120.882 -329.565 249.903 PRESSAVG: 48930000 3.89451 4.65909 16.3585 4.65909 -34.774 9.74787 16.3585 9.74787 -13.7988 GPRESSAVG: 48930000 4.99071 3.74725 14.6941 4.9501 -34.7539 8.3375 15.6323 9.47056 -12.4196 TIMING: 48930000 CPU: 99308, 0.00976015/step Wall: 99308, 0.00976015/step, 2.90093 hours remaining, 3952.394531 MB of memory 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 1901.3103 10413.6012 6842.4524 97.9592 -81547.4098 666.1826 0.0000 0.0000 24486.5942 -37139.3097 311.1788 -61625.9040 -36967.9164 311.5341 -29.4012 -34.7181 349315.1171 -14.8928 -14.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48930000 PRESSURE: 48930500 -189.286 -35.7121 99.3497 -35.7121 197.054 357.711 99.3497 357.711 -25.9435 GPRESSURE: 48930500 -151.734 -15.0031 -49.1241 189.088 213.879 258.399 44.5362 338.711 -61.6401 PRESSAVG: 48930500 56.34 -64.8266 50.9273 -64.8266 -54.537 -7.47251 50.9273 -7.47251 -13.3196 GPRESSAVG: 48930500 57.0163 -66.3413 51.438 -63.3435 -54.1913 -5.97785 51.6332 -7.56312 -12.6836 TIMING: 48930500 CPU: 99312.9, 0.00970152/step Wall: 99312.9, 0.00970152/step, 2.88216 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48930500 1911.1953 10397.7166 6884.9856 88.1104 -81244.2333 484.7504 0.0000 0.0000 24597.5338 -36879.9412 312.5887 -61477.4750 -36700.8810 310.3475 -6.0585 0.1683 351041.9380 -3.8389 -3.2862 LDB: ============= START OF LOAD BALANCING ============== 99315 LDB: ============== END OF LOAD BALANCING =============== 99315.1 LDB: =============== DONE WITH MIGRATION ================ 99315.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99315.4 LDB: Largest compute 2823 load 0.044167 is 13.4% of average load 0.330516 LDB: Average compute 0.012443 is 3.8% of average load 0.330516 LDB: TIME 99315.4 LOAD: AVG 0.330516 MAX 0.354717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99315.4 LOAD: AVG 0.330516 MAX 0.354717 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99315.4 LOAD: AVG 0.330516 MAX 0.349852 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99315.4 LDB: =============== DONE WITH MIGRATION ================ 99315.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48931000 371.062 199.505 -223.258 199.505 -223.064 257.76 -223.258 257.76 97.3418 GPRESSURE: 48931000 308.278 271.676 -180.233 257.591 -106.931 190.49 -156.536 274.268 164.651 PRESSAVG: 48931000 -21.2549 58.8152 45.9126 58.8152 35.1528 50.2103 45.9126 50.2103 0.359582 GPRESSAVG: 48931000 -21.4539 57.8553 46.8204 56.7869 34.7471 50.1101 44.2314 51.0369 1.73956 TIMING: 48931000 CPU: 99317.7, 0.00974741/step Wall: 99317.7, 0.00974741/step, 2.89444 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48931000 1887.4158 10389.4312 6834.0982 88.5615 -81328.7702 577.1764 0.0000 0.0000 24474.0895 -37077.9975 311.0199 -61552.0870 -36900.3078 310.2002 81.7797 121.9994 350370.8380 4.7525 5.0109 PRESSURE: 48931500 224.29 57.2934 26.8606 57.2934 165.704 267.277 26.8606 267.277 -221.543 GPRESSURE: 48931500 318.155 205.939 15.0524 -85.1228 192.491 234.262 -43.0337 208.381 -289.251 PRESSAVG: 48931500 23.7845 -16.4154 -16.4231 -16.4154 -6.47922 -2.23766 -16.4231 -2.23766 36.7157 GPRESSAVG: 48931500 23.4275 -16.685 -17.483 -14.9572 -6.83394 -2.67553 -15.5779 -2.75892 36.5129 TIMING: 48931500 CPU: 99322.6, 0.00969182/step Wall: 99322.6, 0.00969182/step, 2.87659 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48931500 1955.5356 10329.8155 6953.4451 96.0660 -81359.7777 745.0841 0.0000 0.0000 24370.2631 -36909.5683 309.7005 -61279.8313 -36728.9006 310.0395 56.1506 73.7982 350243.7425 18.0070 17.7021 PRESSURE: 48932000 -120.783 112.671 -108.047 112.671 -23.3836 -16.7977 -108.047 -16.7977 -249.333 GPRESSURE: 48932000 -163.151 139.808 -115.111 -16.6898 18.4605 -34.7696 -60.4721 -44.0051 -127.838 PRESSAVG: 48932000 34.8758 -32.9062 26.5902 -32.9062 -46.7634 -12.7371 26.5902 -12.7371 10.6311 GPRESSAVG: 48932000 34.8603 -31.9768 25.7917 -32.494 -46.2975 -11.9017 29.5375 -12.243 8.37764 TIMING: 48932000 CPU: 99327.5, 0.00974383/step Wall: 99327.5, 0.00974383/step, 2.89067 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48932000 1922.8399 10439.9259 6894.8778 89.3332 -81122.1732 515.1583 0.0000 0.0000 24118.5528 -37141.4853 306.5017 -61260.0381 -36969.9012 310.8635 -131.1668 -90.8429 351208.3332 -0.4188 -1.0199 LDB: ============= START OF LOAD BALANCING ============== 99330.6 LDB: ============== END OF LOAD BALANCING =============== 99330.6 LDB: =============== DONE WITH MIGRATION ================ 99330.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99331 LDB: Largest compute 2614 load 0.043609 is 13.1% of average load 0.331729 LDB: Average compute 0.012433 is 3.7% of average load 0.331729 LDB: TIME 99331 LOAD: AVG 0.331729 MAX 0.357836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99331 LOAD: AVG 0.331729 MAX 0.357836 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99331 LOAD: AVG 0.331729 MAX 0.351262 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99331 LDB: =============== DONE WITH MIGRATION ================ 99331 Info: useSync: 1 useProxySync: 0 PRESSURE: 48932500 -363.166 -26.7854 -272.112 -26.7854 417.308 163.881 -272.112 163.881 41.9538 GPRESSURE: 48932500 -288.119 -201.439 -108.909 52.3978 357.357 306.677 -179.056 -26.2562 120.392 PRESSAVG: 48932500 84.6767 -21.835 51.227 -21.835 -63.1326 -43.0824 51.227 -43.0824 53.84 GPRESSAVG: 48932500 84.842 -23.5372 52.4069 -22.0628 -64.0503 -41.4022 49.5053 -45.1564 52.0511 TIMING: 48932500 CPU: 99332.3, 0.00977417/step Wall: 99332.3, 0.00977417/step, 2.89831 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48932500 1864.9566 10374.5146 6925.4078 77.6081 -81704.0297 767.8623 0.0000 0.0000 24323.2162 -37370.4641 309.1026 -61693.6803 -37183.3425 309.0539 32.0321 63.2099 350000.6012 25.1281 24.2810 PRESSURE: 48933000 -241.543 -132.187 80.8426 -132.187 -650.591 75.1292 80.8426 75.1292 224.853 GPRESSURE: 48933000 -187.118 -231.934 -28.3084 -174.928 -614.812 -77.2957 -24.5558 271.249 221.477 PRESSAVG: 48933000 65.8819 -19.2111 -6.95193 -19.2111 -62.5569 -6.06622 -6.95192 -6.06622 -0.657363 GPRESSAVG: 48933000 65.56 -18.5464 -7.00517 -15.9165 -61.7469 -8.66117 -7.03644 -2.57141 -0.231081 TIMING: 48933000 CPU: 99337.2, 0.00976765/step Wall: 99337.2, 0.00976766/step, 2.89502 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48933000 1864.1823 10467.9428 6874.7785 92.4460 -81343.5286 643.5134 0.0000 0.0000 24421.5788 -36979.0868 310.3526 -61400.6656 -36799.5910 309.4462 -222.4270 -193.4840 350144.2499 0.8892 1.1940 PRESSURE: 48933500 -83.645 -156.83 -50.8253 -156.83 307.709 -77.8307 -50.8253 -77.8307 -170.418 GPRESSURE: 48933500 -2.28776 -46.9525 13.285 -157.313 104.665 -32.6798 -196.677 -70.3953 21.9297 PRESSAVG: 48933500 -2.56849 -16.5777 14.9551 -16.5777 -30.7837 -33.7859 14.9551 -33.7859 18.0347 GPRESSAVG: 48933500 -3.03409 -15.0486 13.823 -18.1269 -29.6589 -33.7896 13.5918 -35.7447 16.6214 TIMING: 48933500 CPU: 99342.1, 0.0097057/step Wall: 99342.1, 0.00970569/step, 2.87531 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48933500 1912.7350 10452.7111 6871.2707 89.1040 -81582.1565 780.5567 0.0000 0.0000 24594.8643 -36880.9147 312.5547 -61475.7790 -36713.7433 310.7433 17.8818 41.4355 351799.6842 -5.1058 -5.3572 LDB: ============= START OF LOAD BALANCING ============== 99346.2 LDB: ============== END OF LOAD BALANCING =============== 99346.2 LDB: =============== DONE WITH MIGRATION ================ 99346.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99346.6 LDB: Largest compute 584 load 0.042924 is 13.0% of average load 0.329109 LDB: Average compute 0.012404 is 3.8% of average load 0.329109 LDB: TIME 99346.6 LOAD: AVG 0.329109 MAX 0.355957 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99346.6 LOAD: AVG 0.329109 MAX 0.355957 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99346.6 LOAD: AVG 0.329109 MAX 0.348204 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99346.6 LDB: =============== DONE WITH MIGRATION ================ 99346.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48934000 294.669 25.7306 205.111 25.7306 214.869 -119.12 205.111 -119.12 626.309 GPRESSURE: 48934000 435.214 -81.7504 34.5914 -65.6337 252.468 -159.837 -42.6793 4.93411 493.032 PRESSAVG: 48934000 5.42712 40.9546 -19.1851 40.9546 42.6517 -11.7366 -19.1851 -11.7366 15.7835 GPRESSAVG: 48934000 5.59509 43.1294 -21.09 39.5688 44.0111 -13.1713 -19.0064 -12.5527 14.9829 TIMING: 48934000 CPU: 99346.9, 0.00974441/step Wall: 99346.9, 0.00974441/step, 2.88543 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48934000 1842.5183 10446.8890 6921.7904 82.6455 -81421.7618 727.1057 0.0000 0.0000 24384.4104 -37016.4026 309.8803 -61400.8130 -36841.2477 310.9171 378.6156 393.5716 350484.5016 21.2874 21.5297 PRESSURE: 48934500 64.9262 -16.2095 28.4606 -16.2095 -92.8455 47.4114 28.4606 47.4114 -72.5937 GPRESSURE: 48934500 6.11501 82.3858 -167.697 103.077 -130.704 82.3765 35.6781 -142.661 48.8493 PRESSAVG: 48934500 -7.93187 32.9085 -98.7012 32.9085 -8.19462 -45.1475 -98.7012 -45.1475 25.3601 GPRESSAVG: 48934500 -9.69421 31.8087 -101.495 33.0924 -8.55057 -44.1943 -97.4634 -48.2719 26.04 TIMING: 48934500 CPU: 99351.8, 0.00977675/step Wall: 99351.8, 0.00977675/step, 2.89365 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48934500 1932.0874 10380.1045 6883.1336 85.3075 -81358.7262 550.7825 0.0000 0.0000 24406.4090 -37120.9016 310.1598 -61527.3105 -36944.3398 311.1805 -33.5043 -25.2464 348534.2945 3.0779 2.5984 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 459.247 -264.002 45.7099 -264.002 242.636 -48.8076 45.7099 -48.8076 -70.6088 GPRESSURE: 48935000 427.791 -403.89 -62.4497 -344.434 348.455 -1.15982 31.5572 19.4703 -135.937 PRESSAVG: 48935000 -42.2789 -45.3364 8.08457 -45.3364 10.5208 -38.6639 8.08457 -38.6639 -13.9026 GPRESSAVG: 48935000 -43.4815 -48.9513 11.0151 -44.0596 11.6638 -38.8528 6.7001 -38.7818 -14.9127 TIMING: 48935000 CPU: 99356.8, 0.00982759/step Wall: 99356.8, 0.00982759/step, 2.90733 hours remaining, 3952.394531 MB of memory 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 1862.2267 10624.6962 6868.9741 94.8343 -81425.0591 565.5361 0.0000 0.0000 24615.9860 -36792.8056 312.8232 -61408.7916 -36608.9557 311.2730 210.4246 213.4367 349066.8149 -15.2202 -15.5768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48935000 LDB: ============= START OF LOAD BALANCING ============== 99361.9 LDB: ============== END OF LOAD BALANCING =============== 99361.9 LDB: =============== DONE WITH MIGRATION ================ 99361.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99362.3 LDB: Largest compute 132 load 0.041764 is 12.7% of average load 0.329742 LDB: Average compute 0.012413 is 3.8% of average load 0.329742 LDB: TIME 99362.3 LOAD: AVG 0.329742 MAX 0.357558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99362.3 LOAD: AVG 0.329742 MAX 0.357558 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99362.3 LOAD: AVG 0.329742 MAX 0.347488 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99362.3 LDB: =============== DONE WITH MIGRATION ================ 99362.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48935500 61.936 -103.613 180.622 -103.613 -453.883 66.922 180.622 66.922 371.708 GPRESSURE: 48935500 -127.165 -7.39917 24.5756 -144.187 -257.698 129.622 143.316 76.8095 456.856 PRESSAVG: 48935500 -13.6706 -7.52108 -21.6545 -7.52108 -65.4926 2.04647 -21.6545 2.04647 2.35376 GPRESSAVG: 48935500 -12.6972 -7.46264 -23.1841 -7.68614 -67.1105 2.74361 -20.2946 2.89209 3.74389 TIMING: 48935500 CPU: 99361.6, 0.00977931/step Wall: 99361.6, 0.00977931/step, 2.89169 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48935500 1901.2160 10434.0099 6894.0759 83.7809 -81293.7004 596.5977 0.0000 0.0000 24404.3406 -36979.6794 310.1335 -61384.0200 -36812.1549 310.3704 -6.7464 23.9974 349937.2063 -25.6032 -25.3546 PRESSURE: 48936000 119.595 259.388 305.918 259.388 23.5803 150.269 305.918 150.269 -367.108 GPRESSURE: 48936000 168.726 286.547 286.389 193.767 -1.1585 135.111 338.854 40.7304 -364.537 PRESSAVG: 48936000 -50.4044 43.0777 -48.317 43.0777 20.473 8.3659 -48.317 8.3659 16.5709 GPRESSAVG: 48936000 -50.3436 41.2161 -48.3855 41.1083 19.9537 10.921 -47.908 9.58796 16.9773 TIMING: 48936000 CPU: 99366.5, 0.00973587/step Wall: 99366.5, 0.00973587/step, 2.87749 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48936000 1885.0734 10556.7824 6887.0788 94.9825 -81390.7448 576.5087 0.0000 0.0000 24471.4298 -36918.8892 310.9861 -61390.3190 -36742.8823 310.9050 -74.6439 -65.6566 350565.8925 -4.4535 -4.4709 PRESSURE: 48936500 365.969 218.747 -375.696 218.747 -156.586 -649.549 -375.696 -649.549 76.2339 GPRESSURE: 48936500 255.358 165.145 -366.267 191.309 -115.606 -549.647 -381.864 -666.469 220.764 PRESSAVG: 48936500 -7.37629 7.60173 0.616994 7.60173 43.6011 -19.7252 0.616994 -19.7252 13.9128 GPRESSAVG: 48936500 -7.10659 6.75805 1.25088 5.32157 44.7752 -18.4971 1.31984 -21.4672 13.0469 TIMING: 48936500 CPU: 99371.4, 0.00972867/step Wall: 99371.4, 0.00972867/step, 2.87401 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48936500 1956.4731 10476.9962 6871.1376 77.5568 -81190.7292 655.9735 0.0000 0.0000 24448.2224 -36704.3696 310.6912 -61152.5920 -36527.7212 311.0374 95.2056 120.1720 350481.5782 16.7126 16.9052 LDB: ============= START OF LOAD BALANCING ============== 99377.5 LDB: ============== END OF LOAD BALANCING =============== 99377.5 LDB: =============== DONE WITH MIGRATION ================ 99377.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99377.9 LDB: Largest compute 2614 load 0.043430 is 13.2% of average load 0.329746 LDB: Average compute 0.012463 is 3.8% of average load 0.329746 LDB: TIME 99377.9 LOAD: AVG 0.329746 MAX 0.355375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99377.9 LOAD: AVG 0.329746 MAX 0.355375 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99377.9 LOAD: AVG 0.329746 MAX 0.349293 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99377.9 LDB: =============== DONE WITH MIGRATION ================ 99377.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48937000 36.4671 115.874 166.434 115.874 -795.783 157.134 166.434 157.134 -111.794 GPRESSURE: 48937000 -21.848 -7.56346 92.9627 220.896 -647.951 -20.1648 350.28 55.664 -95.674 PRESSAVG: 48937000 -4.44323 42.2668 -39.3407 42.2668 -8.35458 -32.8575 -39.3407 -32.8575 5.0097 GPRESSAVG: 48937000 -4.03855 42.3869 -41.6552 43.5434 -9.002 -33.3149 -40.7008 -33.0078 5.21835 TIMING: 48937000 CPU: 99376.3, 0.00988939/step Wall: 99376.3, 0.00988939/step, 2.92012 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48937000 1909.1022 10259.7204 6906.7379 92.5265 -81280.8835 646.2298 0.0000 0.0000 24582.9448 -36883.6218 312.4033 -61466.5666 -36713.8697 310.6791 -290.3700 -255.1575 349192.4411 -2.5960 -2.6074 PRESSURE: 48937500 -211.967 13.5227 -74.04 13.5227 -135.081 -263.296 -74.04 -263.296 -202.737 GPRESSURE: 48937500 -208.313 -23.7943 80.2121 -94.905 -9.6504 -150.101 -34.1359 -204.999 -235.238 PRESSAVG: 48937500 1.80144 33.6928 34.5138 33.6928 29.656 -6.21664 34.5138 -6.21664 6.10094 GPRESSAVG: 48937500 2.89313 34.3238 34.7506 31.6811 29.9122 -4.73207 33.2285 -5.87836 5.77073 TIMING: 48937500 CPU: 99381.2, 0.00975051/step Wall: 99381.2, 0.00975051/step, 2.87775 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48937500 1942.7196 10463.1910 6897.3919 78.4273 -81414.0652 701.1119 0.0000 0.0000 24421.4145 -36909.8090 310.3505 -61331.2234 -36737.4538 311.4284 -183.2617 -151.0672 351239.7497 12.5195 12.8587 PRESSURE: 48938000 595.804 -118.181 279.624 -118.181 316.057 48.1087 279.624 48.1087 386.903 GPRESSURE: 48938000 538.188 50.3566 165.31 3.80135 525.077 120.374 261.965 -60.0956 362.386 PRESSAVG: 48938000 30.4852 23.0076 16.2938 23.0076 10.1095 -39.2132 16.2938 -39.2132 31.3303 GPRESSAVG: 48938000 31.4374 23.5572 16.1496 22.19 10.5384 -40.2745 16.9231 -39.2396 30.3028 TIMING: 48938000 CPU: 99386, 0.00969078/step Wall: 99386, 0.00969078/step, 2.85878 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48938000 1949.0826 10407.1412 6903.9243 93.7330 -81529.9211 652.5780 0.0000 0.0000 24458.9965 -37064.4655 310.8281 -61523.4620 -36885.5180 310.8476 432.9217 475.2168 349877.9179 23.9750 24.0929 PRESSURE: 48938500 337.204 -176.517 -18.695 -176.517 97.5611 -284.751 -18.695 -284.751 82.5286 GPRESSURE: 48938500 306.893 -62.057 -76.2911 -121.757 108.787 -133.373 -48.6927 -117.032 154.881 PRESSAVG: 48938500 70.5113 25.4937 1.1432 25.4936 -5.7213 -22.1766 1.1432 -22.1766 14.4101 GPRESSAVG: 48938500 69.3474 26.5557 0.572647 24.2744 -5.53568 -22.7905 0.531445 -21.6955 14.1896 TIMING: 48938500 CPU: 99390.9, 0.00966064/step Wall: 99390.9, 0.00966064/step, 2.84855 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48938500 1902.4556 10457.7039 6831.3580 93.4312 -81837.5499 786.1262 0.0000 0.0000 24527.7902 -37238.6850 311.7023 -61766.4752 -37046.3247 310.4520 172.4311 190.1873 349708.0201 26.4000 26.0004 LDB: ============= START OF LOAD BALANCING ============== 99393.1 LDB: ============== END OF LOAD BALANCING =============== 99393.1 LDB: =============== DONE WITH MIGRATION ================ 99393.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99393.4 LDB: Largest compute 2528 load 0.043153 is 13.1% of average load 0.329835 LDB: Average compute 0.012475 is 3.8% of average load 0.329835 LDB: TIME 99393.5 LOAD: AVG 0.329835 MAX 0.352747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99393.5 LOAD: AVG 0.329835 MAX 0.352747 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99393.5 LOAD: AVG 0.329835 MAX 0.348963 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99393.5 LDB: =============== DONE WITH MIGRATION ================ 99393.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48939000 -452.815 -109.272 131.849 -109.272 394.267 -200.271 131.849 -200.271 -176.866 GPRESSURE: 48939000 -416.745 -53.4597 38.2686 -266.796 404.118 14.2396 96.0794 -265.47 -210.937 PRESSAVG: 48939000 -25.6407 -5.27207 -74.0752 -5.27207 -0.601898 -77.2414 -74.0752 -77.2414 -5.85041 GPRESSAVG: 48939000 -26.8565 -4.52412 -73.8215 -4.94416 -1.97308 -77.4854 -74.74 -75.5484 -6.49787 TIMING: 48939000 CPU: 99395.7, 0.00972378/step Wall: 99395.7, 0.00972378/step, 2.86581 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48939000 1853.1583 10522.8369 6902.2033 102.6466 -81286.7225 429.6725 0.0000 0.0000 24347.0012 -37129.2037 309.4049 -61476.2049 -36946.5403 309.9973 -78.4715 -74.5215 349586.8143 -10.6977 -11.7758 PRESSURE: 48939500 -274.556 106.501 -49.0025 106.501 223.298 262.404 -49.0025 262.404 -475.273 GPRESSURE: 48939500 -209.335 -30.6139 20.1855 229.123 107.179 218.344 60.6935 334.363 -395.343 PRESSAVG: 48939500 -53.4505 33.0599 -34.6688 33.0599 62.4561 7.20338 -34.6688 7.20338 -6.79705 GPRESSAVG: 48939500 -53.5685 34.348 -32.1071 30.38 63.2404 8.5617 -36.0501 7.99044 -7.06438 TIMING: 48939500 CPU: 99400.6, 0.00970286/step Wall: 99400.6, 0.00970286/step, 2.8583 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48939500 1935.1286 10491.5046 6918.0822 100.6848 -81326.7884 544.4922 0.0000 0.0000 24266.2979 -37070.5981 308.3793 -61336.8961 -36900.7363 309.2341 -175.5105 -165.8328 350746.1931 0.7362 0.8692 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 -465.298 -96.7343 147.862 -96.7343 -902.407 66.3695 147.862 66.3695 -288.973 GPRESSURE: 48940000 -392.879 -53.3607 91.4718 30.6406 -795.36 162.565 200.564 -89.6817 -303.704 PRESSAVG: 48940000 9.69287 28.1131 13.9981 28.1131 1.09629 51.6314 13.9981 51.6314 32.423 GPRESSAVG: 48940000 9.88551 28.8852 13.536 30.2392 1.01485 53.2995 13.7362 50.3749 33.5335 TIMING: 48940000 CPU: 99405.4, 0.00972957/step Wall: 99405.4, 0.00972956/step, 2.86482 hours remaining, 3952.394531 MB of memory 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 1971.2342 10361.0168 6921.8923 95.4703 -81337.4360 563.6084 0.0000 0.0000 24331.6048 -37092.6093 309.2092 -61424.2141 -36916.8495 310.2640 -552.2262 -497.3146 350507.5942 14.4041 14.8113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48940000 LDB: ============= START OF LOAD BALANCING ============== 99408.6 LDB: ============== END OF LOAD BALANCING =============== 99408.6 LDB: =============== DONE WITH MIGRATION ================ 99408.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99409 LDB: Largest compute 2629 load 0.042008 is 12.7% of average load 0.330433 LDB: Average compute 0.012452 is 3.8% of average load 0.330433 LDB: TIME 99409 LOAD: AVG 0.330433 MAX 0.361254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99409 LOAD: AVG 0.330433 MAX 0.361254 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99409 LOAD: AVG 0.330433 MAX 0.349557 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99409 LDB: =============== DONE WITH MIGRATION ================ 99409 Info: useSync: 1 useProxySync: 0 PRESSURE: 48940500 209.426 128.871 45.725 128.871 50.9085 -261.072 45.725 -261.072 173.653 GPRESSURE: 48940500 313.026 232.203 -6.28094 305.119 -72.2743 -347.216 145.441 -297.844 243.958 PRESSAVG: 48940500 10.3594 23.6987 14.0841 23.6987 -20.5732 -17.6911 14.0841 -17.6911 -18.7196 GPRESSAVG: 48940500 9.33895 22.2883 15.6294 23.5311 -19.9713 -18.8436 13.6032 -18.7719 -18.0454 TIMING: 48940500 CPU: 99410.3, 0.0096598/step Wall: 99410.3, 0.0096598/step, 2.84293 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48940500 1933.5174 10339.5445 6940.7213 96.1410 -81305.3462 534.8432 0.0000 0.0000 24252.4223 -37208.1565 308.2029 -61460.5789 -37030.9729 310.2401 144.6625 161.5696 350545.3367 -9.6445 -9.5592 PRESSURE: 48941000 -301.85 -21.5773 -241.194 -21.5773 -431.402 344.729 -241.194 344.729 -112.889 GPRESSURE: 48941000 -305.033 12.3477 -208.727 31.0271 -504.281 315.938 -217.239 453.254 -9.7638 PRESSAVG: 48941000 71.2141 17.8683 -36.806 17.8683 -9.99586 -35.7242 -36.806 -35.7242 2.58678 GPRESSAVG: 48941000 70.972 17.044 -36.0594 18.9549 -9.05437 -34.8589 -36.3379 -35.7392 3.05118 TIMING: 48941000 CPU: 99415.1, 0.00967006/step Wall: 99415.1, 0.00967006/step, 2.84461 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48941000 1903.0921 10391.0203 6828.3274 92.3920 -81427.7858 533.1694 0.0000 0.0000 24454.9176 -37224.8669 310.7763 -61679.7845 -37053.8333 310.3008 -282.0472 -273.0257 349387.6261 21.2683 21.6563 PRESSURE: 48941500 -225.388 -40.2768 -118.874 -40.2768 -370.676 21.4972 -118.874 21.4972 -182.784 GPRESSURE: 48941500 -322.487 -113.497 -186.99 -112.465 -253.465 -54.0787 -112.712 216.952 -184.79 PRESSAVG: 48941500 15.4614 -1.28415 -19.953 -1.28415 -30.474 -25.5649 -19.953 -25.5649 2.70498 GPRESSAVG: 48941500 17.4855 0.50961 -19.1864 -1.94025 -30.799 -25.1889 -21.8936 -25.948 3.47133 TIMING: 48941500 CPU: 99420, 0.00968059/step Wall: 99420, 0.00968059/step, 2.84636 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48941500 1907.1265 10366.9646 6896.2633 101.0291 -81402.2666 456.4585 0.0000 0.0000 24569.9407 -37104.4841 312.2380 -61674.4247 -36929.5587 309.9320 -259.6161 -253.5807 349721.9723 -4.1026 -3.2807 LDB: ============= START OF LOAD BALANCING ============== 99424.1 LDB: ============== END OF LOAD BALANCING =============== 99424.1 LDB: =============== DONE WITH MIGRATION ================ 99424.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99424.5 LDB: Largest compute 2629 load 0.043767 is 13.3% of average load 0.329784 LDB: Average compute 0.012463 is 3.8% of average load 0.329784 LDB: TIME 99424.5 LOAD: AVG 0.329784 MAX 0.353539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99424.5 LOAD: AVG 0.329784 MAX 0.353539 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99424.5 LOAD: AVG 0.329784 MAX 0.349208 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99424.5 LDB: =============== DONE WITH MIGRATION ================ 99424.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48942000 -420.13 0.586546 -153.711 0.586546 181.389 273.473 -153.711 273.473 -462.567 GPRESSURE: 48942000 -390.725 7.67122 -190.706 213.273 104.966 262.48 -229.644 394.38 -390.957 PRESSAVG: 48942000 -25.8934 41.8092 -7.614 41.8092 15.7481 37.7911 -7.614 37.7911 -4.48781 GPRESSAVG: 48942000 -26.6954 40.7936 -7.52528 43.081 18.3456 37.2753 -7.157 38.1795 -4.93399 TIMING: 48942000 CPU: 99424.8, 0.00974073/step Wall: 99424.8, 0.00974073/step, 2.86269 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48942000 1933.0439 10397.1907 6872.2703 91.9511 -81352.6785 504.3698 0.0000 0.0000 24448.0408 -37105.8118 310.6889 -61553.8525 -36922.1549 309.5416 -233.7694 -225.5721 350468.2362 -4.8777 -4.4279 PRESSURE: 48942500 -117.781 185.394 133.486 185.394 181.254 198.149 133.486 198.149 42.0407 GPRESSURE: 48942500 88.1882 96.7912 129.134 -60.7549 58.0496 90.3588 184.703 147.111 -14.0576 PRESSAVG: 48942500 6.77939 -29.6549 -16.7147 -29.6549 15.0429 7.45064 -16.7147 7.45064 4.01855 GPRESSAVG: 48942500 7.73271 -28.7583 -18.2235 -30.3884 12.3814 8.72016 -16.9738 5.56619 3.01271 TIMING: 48942500 CPU: 99429.7, 0.00972789/step Wall: 99429.7, 0.00972789/step, 2.85757 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48942500 1931.3449 10496.8821 6937.5268 80.8005 -81484.2951 593.7545 0.0000 0.0000 24415.5451 -37028.4413 310.2759 -61443.9863 -36852.3068 310.6539 35.1714 44.0601 350803.7722 8.6136 7.7089 PRESSURE: 48943000 231.417 -38.8122 184.108 -38.8122 540.533 262.77 184.108 262.77 -376.519 GPRESSURE: 48943000 363.917 -93.6278 270.95 -126.255 597.978 144.88 212.142 56.2018 -429.245 PRESSAVG: 48943000 1.85929 28.8361 12.5294 28.8361 18.6509 -23.0289 12.5294 -23.0289 4.21641 GPRESSAVG: 48943000 0.281648 29.2242 10.9023 28.0606 19.2238 -23.7831 10.7664 -24.1205 4.45892 TIMING: 48943000 CPU: 99434.5, 0.00964894/step Wall: 99434.5, 0.00964894/step, 2.83304 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48943000 1859.4061 10301.7190 6902.7638 106.8960 -81385.5472 856.9098 0.0000 0.0000 24514.6945 -36843.1581 311.5359 -61357.8526 -36668.3516 310.4310 131.8105 177.5501 351184.6074 8.2422 7.9881 LDB: ============= START OF LOAD BALANCING ============== 99439.6 LDB: ============== END OF LOAD BALANCING =============== 99439.6 LDB: =============== DONE WITH MIGRATION ================ 99439.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99440 LDB: Largest compute 2528 load 0.042099 is 12.8% of average load 0.328956 LDB: Average compute 0.012406 is 3.8% of average load 0.328956 LDB: TIME 99440 LOAD: AVG 0.328956 MAX 0.358553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99440 LOAD: AVG 0.328956 MAX 0.358553 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99440 LOAD: AVG 0.328956 MAX 0.348477 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99440 LDB: =============== DONE WITH MIGRATION ================ 99440 Info: useSync: 1 useProxySync: 0 PRESSURE: 48943500 412.278 -146.725 72.5746 -146.725 235.902 443.516 72.5746 443.516 -201.932 GPRESSURE: 48943500 443.801 -161.053 54.6731 -4.72986 98.0672 529.228 25.1215 424.212 -35.3688 PRESSAVG: 48943500 15.4626 -68.5045 15.7422 -68.5045 -23.8388 -38.2486 15.7422 -38.2486 26.7328 GPRESSAVG: 48943500 18.2481 -67.5843 15.2218 -68.6864 -24.1766 -38.1269 15.0855 -37.6414 25.3906 TIMING: 48943500 CPU: 99439.3, 0.00965026/step Wall: 99439.3, 0.00965026/step, 2.83208 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48943500 1913.3839 10487.6602 6886.3032 91.6519 -81560.9337 815.0137 0.0000 0.0000 24332.3588 -37034.5620 309.2188 -61366.9208 -36856.6744 310.1394 148.7492 168.8332 350480.9854 6.1189 6.4874 PRESSURE: 48944000 185.113 -101.141 -100.448 -101.141 402.771 -243.889 -100.448 -243.889 -51.0683 GPRESSURE: 48944000 286.887 -67.8488 -42.0743 76.0663 403.911 -339.543 -257.205 -274.924 -37.2266 PRESSAVG: 48944000 -67.0674 -26.6815 45.5509 -26.6815 71.7295 47.5197 45.5509 47.5197 11.6267 GPRESSAVG: 48944000 -67.9687 -25.8272 46.6068 -29.3835 70.3732 46.1769 45.9203 50.5351 10.9444 TIMING: 48944000 CPU: 99444.2, 0.00971157/step Wall: 99444.2, 0.00971157/step, 2.84873 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48944000 1920.0630 10558.8003 6845.5156 89.8956 -81422.3243 788.9287 0.0000 0.0000 24437.1958 -36781.9254 310.5511 -61219.1213 -36605.3749 310.4312 178.9388 217.8570 350477.9966 5.4296 4.4496 PRESSURE: 48944500 -215.706 21.4558 -95.7145 21.4558 -442.039 265.561 -95.7145 265.561 -254.197 GPRESSURE: 48944500 -179.62 -54.1196 -176.868 55.6684 -325.583 143.093 -41.8157 91.1716 -319.159 PRESSAVG: 48944500 -31.5764 31.8254 12.9789 31.8254 29.5128 -12.0237 12.9789 -12.0237 11.8202 GPRESSAVG: 48944500 -31.4721 31.3308 11.8581 32.0104 29.6941 -11.2977 14.0328 -11.1594 10.8705 TIMING: 48944500 CPU: 99449.1, 0.00972893/step Wall: 99449.1, 0.00972893/step, 2.85247 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48944500 2003.6966 10662.5328 6844.9738 88.2371 -81500.4212 693.1969 0.0000 0.0000 24475.8043 -36731.9796 311.0417 -61207.7840 -36557.8949 311.2817 -303.9807 -274.7876 350821.8977 3.2522 3.0309 LDB: ============= START OF LOAD BALANCING ============== 99455.1 LDB: ============== END OF LOAD BALANCING =============== 99455.1 LDB: =============== DONE WITH MIGRATION ================ 99455.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99455.5 LDB: Largest compute 2614 load 0.045456 is 13.9% of average load 0.327960 LDB: Average compute 0.012381 is 3.8% of average load 0.327960 LDB: TIME 99455.5 LOAD: AVG 0.32796 MAX 0.356586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99455.5 LOAD: AVG 0.32796 MAX 0.356586 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99455.5 LOAD: AVG 0.32796 MAX 0.347299 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99455.5 LDB: =============== DONE WITH MIGRATION ================ 99455.5 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 -265.586 -629.176 -191.289 -629.176 -384.331 91.6404 -191.289 91.6404 -179.523 GPRESSURE: 48945000 -160.918 -643.269 -54.2444 -509.782 -421.414 176.101 43.9671 220.175 -182.732 PRESSAVG: 48945000 23.9337 -9.1011 30.1481 -9.1011 -8.06883 24.741 30.1481 24.741 -8.68916 GPRESSAVG: 48945000 23.0643 -9.77758 29.8875 -8.66371 -6.08026 23.3027 30.8343 25.367 -6.5516 TIMING: 48945000 CPU: 99453.9, 0.00976021/step Wall: 99453.9, 0.00976021/step, 2.86028 hours remaining, 3952.394531 MB of memory 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 1943.6197 10535.9271 6854.5202 93.7410 -81324.4084 590.1792 0.0000 0.0000 24365.2134 -36941.2078 309.6363 -61306.4213 -36763.3520 311.0792 -276.4798 -255.0211 351899.1907 2.3919 3.4775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48945000 PRESSURE: 48945500 224.44 -25.9915 345.458 -25.9915 -3.51991 163.875 345.458 163.875 -38.3511 GPRESSURE: 48945500 149.315 -268.923 334.763 -46.4579 98.6391 272.462 213.358 167.373 34.4834 PRESSAVG: 48945500 20.2849 -82.1132 2.63614 -82.1132 4.04578 31.8567 2.63614 31.8567 -10.3813 GPRESSAVG: 48945500 19.8919 -82.129 4.24627 -83.6592 3.94457 33.7789 0.723315 31.7682 -10.6108 TIMING: 48945500 CPU: 99458.8, 0.00973511/step Wall: 99458.8, 0.00973511/step, 2.85158 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48945500 1977.8846 10661.8210 6952.6769 90.1989 -81328.1678 612.5053 0.0000 0.0000 24418.2030 -36614.8781 310.3097 -61033.0811 -36447.1929 311.2752 60.8562 94.1459 349068.5381 4.6498 4.4086 PRESSURE: 48946000 -164.64 -164.689 -114.645 -164.689 227.792 -259.393 -114.645 -259.393 40.3516 GPRESSURE: 48946000 -122.491 -63.6105 -196.591 -137.379 264.097 -145.52 23.4147 -294.74 3.1152 PRESSAVG: 48946000 -54.9969 -55.5966 -32.8851 -55.5966 60.2936 52.991 -32.8851 52.991 35.3007 GPRESSAVG: 48946000 -55.2114 -56.5259 -34.0226 -55.1998 59.6335 52.8399 -32.2492 53.6174 36.5139 TIMING: 48946000 CPU: 99463.6, 0.00968855/step Wall: 99463.6, 0.00968855/step, 2.83659 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48946000 1982.8612 10390.4744 6822.2856 104.5796 -81451.6000 691.8608 0.0000 0.0000 24496.5814 -36962.9570 311.3057 -61459.5384 -36783.4140 311.4671 34.5010 48.2404 350564.9318 13.5325 13.6453 PRESSURE: 48946500 419.164 -259.953 -309.095 -259.953 -115.152 -37.8343 -309.095 -37.8343 485.956 GPRESSURE: 48946500 320.151 -228.563 -321.518 -251.553 -8.3243 -89.7672 -238.548 101.064 545.902 PRESSAVG: 48946500 -81.5226 32.843 15.5943 32.843 35.6216 36.8534 15.5943 36.8534 -4.69796 GPRESSAVG: 48946500 -80.8462 32.7583 13.4265 30.7847 34.8648 37.1256 16.2177 34.5456 -6.13022 TIMING: 48946500 CPU: 99468.5, 0.00972907/step Wall: 99468.5, 0.00972907/step, 2.8471 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48946500 1870.6955 10452.2635 6882.5368 98.0814 -81222.3916 679.2946 0.0000 0.0000 24472.1807 -36767.3390 310.9957 -61239.5197 -36586.8748 310.6964 263.3225 285.9095 352403.1627 -16.8663 -17.3705 LDB: ============= START OF LOAD BALANCING ============== 99470.7 LDB: ============== END OF LOAD BALANCING =============== 99470.7 LDB: =============== DONE WITH MIGRATION ================ 99470.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99471.1 LDB: Largest compute 2614 load 0.043481 is 13.2% of average load 0.330564 LDB: Average compute 0.012423 is 3.8% of average load 0.330564 LDB: TIME 99471.1 LOAD: AVG 0.330564 MAX 0.350931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99471.1 LOAD: AVG 0.330564 MAX 0.350931 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99471.1 LOAD: AVG 0.330564 MAX 0.349 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99471.1 LDB: =============== DONE WITH MIGRATION ================ 99471.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48947000 -208.976 303.621 -164.912 303.621 -48.0919 -56.5814 -164.912 -56.5814 -210.084 GPRESSURE: 48947000 -221.983 129.497 -40.0239 161.909 53.9982 38.6481 -307.244 -35.7327 -186.477 PRESSAVG: 48947000 -28.4748 -23.4319 16.9856 -23.4319 22.9762 10.0878 16.9856 10.0878 3.05615 GPRESSAVG: 48947000 -29.6431 -23.4721 17.3785 -21.9026 23.5457 10.2892 17.427 8.90574 2.51861 TIMING: 48947000 CPU: 99473.4, 0.00982723/step Wall: 99473.4, 0.00982723/step, 2.87446 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48947000 1889.6001 10407.6203 6954.8608 86.7810 -81612.9238 684.2675 0.0000 0.0000 24543.2632 -37046.5308 311.8990 -61589.7940 -36865.9800 310.9799 -155.7174 -118.1541 348342.9079 -0.8141 -1.1929 PRESSURE: 48947500 -885.705 84.7774 -482.366 84.7774 -51.6731 -432.916 -482.366 -432.916 -313.765 GPRESSURE: 48947500 -590.53 13.8023 -271.488 -114.889 -199.65 -404.203 -441.716 -259.499 -414.02 PRESSAVG: 48947500 -25.4037 36.0865 -12.5051 36.0865 -4.98732 48.0874 -12.5051 48.0874 3.7694 GPRESSAVG: 48947500 -25.4835 36.4874 -12.4286 36.1026 -3.5296 47.6744 -11.339 47.272 2.39659 TIMING: 48947500 CPU: 99478.3, 0.00971425/step Wall: 99478.3, 0.00971425/step, 2.84007 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48947500 1915.2861 10471.8398 6869.8076 83.1797 -81500.5792 528.1153 0.0000 0.0000 24309.5098 -37322.8409 308.9284 -61632.3507 -37138.7315 309.3939 -417.0476 -401.3997 351083.8133 -8.8739 -8.8722 PRESSURE: 48948000 -162.154 -5.4567 666.38 -5.4567 49.0209 -329.288 666.38 -329.288 -339.531 GPRESSURE: 48948000 -79.0397 23.0954 413.339 -2.86313 29.1697 -460.122 496.683 -30.102 -323.937 PRESSAVG: 48948000 56.8381 15.5384 26.5916 15.5384 -7.26636 -19.1719 26.5916 -19.1719 -5.79706 GPRESSAVG: 48948000 54.9488 16.0049 26.3778 15.7273 -7.96114 -18.6432 26.3391 -17.4975 -6.80872 TIMING: 48948000 CPU: 99483.2, 0.00974189/step Wall: 99483.2, 0.00974189/step, 2.8468 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48948000 1880.3629 10427.2512 6860.7317 80.1202 -81446.1926 613.7623 0.0000 0.0000 24407.1187 -37176.8456 310.1688 -61583.9642 -37002.0987 308.4916 -150.8878 -124.6025 350523.7663 14.5916 13.3930 LDB: ============= START OF LOAD BALANCING ============== 99486.3 LDB: ============== END OF LOAD BALANCING =============== 99486.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99486.3 LDB: ============= START OF LOAD BALANCING ============== 99486.7 LDB: Largest compute 2755 load 0.043965 is 13.3% of average load 0.329717 LDB: Average compute 0.012452 is 3.8% of average load 0.329717 LDB: TIME 99486.7 LOAD: AVG 0.329717 MAX 0.35515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99486.7 LOAD: AVG 0.329717 MAX 0.35515 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99486.7 LOAD: AVG 0.329717 MAX 0.347786 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99486.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99486.7 PRESSURE: 48948500 -317.897 -51.2149 -75.5639 -51.2149 86.3733 181.319 -75.5639 181.319 270.199 GPRESSURE: 48948500 -357.869 -137.939 -66.4267 -40.1194 238.833 263.486 -113.113 74.2545 189.102 PRESSAVG: 48948500 -23.6508 -11.6915 -66.742 -11.6915 -49.6281 -65.5138 -66.742 -65.5138 19.0984 GPRESSAVG: 48948500 -22.7953 -9.81818 -67.6668 -10.4645 -50.3237 -65.6253 -67.388 -65.4721 17.4674 TIMING: 48948500 CPU: 99488, 0.00972566/step Wall: 99488, 0.00972566/step, 2.8407 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48948500 1884.9572 10563.5371 6921.1937 94.6957 -81275.7919 384.5789 0.0000 0.0000 24357.1865 -37069.6429 309.5343 -61426.8293 -36896.6477 309.6198 12.8918 23.3555 350018.2018 -18.0602 -18.5505 PRESSURE: 48949000 44.2793 -105.325 -89.3455 -105.325 -113.458 -385.7 -89.3455 -385.7 122.443 GPRESSURE: 48949000 11.3218 -42.4187 -130.976 -180.286 23.9474 -460.413 29.9957 -284.046 81.0644 PRESSAVG: 48949000 -4.34509 -46.2703 12.1284 -46.2703 94.2766 -51.7224 12.1284 -51.7224 10.5993 GPRESSAVG: 48949000 -4.89599 -48.639 12.988 -48.7791 96.0158 -51.8485 11.9703 -50.2575 9.70884 TIMING: 48949000 CPU: 99492.9, 0.00971698/step Wall: 99492.9, 0.00971698/step, 2.83682 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48949000 1943.0110 10483.8976 6905.7237 98.9312 -81449.1564 596.9582 0.0000 0.0000 24601.2438 -36819.3909 312.6358 -61420.6348 -36649.1420 310.9149 17.7547 38.7779 349436.0165 33.5103 33.6096 PRESSURE: 48949500 -469.391 -162.264 -45.0203 -162.264 -339.199 -214.833 -45.0203 -214.833 -105.255 GPRESSURE: 48949500 -511.453 -184.466 -43.9586 -178.502 -331.373 -218.806 45.329 -231.552 43.1058 PRESSAVG: 48949500 -10.4209 15.2966 7.07189 15.2966 -7.52576 -22.9911 7.07189 -22.9911 2.17103 GPRESSAVG: 48949500 -13.4902 15.0905 6.71039 16.3828 -6.06854 -24.7067 7.22149 -23.1697 3.68359 TIMING: 48949500 CPU: 99497.7, 0.00969951/step Wall: 99497.7, 0.00969951/step, 2.83037 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48949500 1915.1978 10415.8899 6950.6834 89.6228 -81420.5317 612.6814 0.0000 0.0000 24398.1327 -37038.3238 310.0546 -61436.4565 -36851.4241 310.7058 -304.6150 -266.5734 349134.9588 -5.2585 -5.2917 LDB: ============= START OF LOAD BALANCING ============== 99501.9 LDB: ============== END OF LOAD BALANCING =============== 99501.9 LDB: =============== DONE WITH MIGRATION ================ 99501.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99502.3 LDB: Largest compute 2605 load 0.041468 is 12.5% of average load 0.331328 LDB: Average compute 0.012464 is 3.8% of average load 0.331328 LDB: TIME 99502.3 LOAD: AVG 0.331328 MAX 0.357747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99502.3 LOAD: AVG 0.331328 MAX 0.357747 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99502.3 LOAD: AVG 0.331328 MAX 0.350798 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99502.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99502.3 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 577.298 -366.153 -41.1669 -366.153 -67.4979 92.4606 -41.1669 92.4606 309.524 GPRESSURE: 48950000 577.571 -168.498 -155.71 -274.51 13.8247 204.962 -125.887 -25.4503 344.02 PRESSAVG: 48950000 -31.2062 6.24429 -7.65745 6.24429 27.1576 26.7248 -7.65745 26.7248 9.71728 GPRESSAVG: 48950000 -29.6431 7.64425 -7.90101 6.24865 26.9292 27.385 -7.51112 25.0882 9.14659 TIMING: 48950000 CPU: 99502.6, 0.00978703/step Wall: 99502.6, 0.00978703/step, 2.85455 hours remaining, 3952.394531 MB of memory 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 1842.1625 10477.6927 6902.6899 88.3978 -81145.2778 597.2407 0.0000 0.0000 24364.7331 -36872.3610 309.6302 -61237.0941 -36689.7668 311.1996 273.1079 311.8052 350217.7808 1.8896 2.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48950000 PRESSURE: 48950500 -107.702 15.119 -397.901 15.119 149.296 574.273 -397.901 574.273 541.67 GPRESSURE: 48950500 -112.201 62.8757 -414.829 30.647 254.803 620.167 -215.481 593.905 492.387 PRESSAVG: 48950500 -1.08076 -25.3026 -45.523 -25.3026 63.6113 35.4153 -45.523 35.4154 -21.4232 GPRESSAVG: 48950500 1.04874 -26.6821 -44.6054 -25.6418 63.5088 35.1102 -44.8679 36.6961 -20.4999 TIMING: 48950500 CPU: 99507.5, 0.00971525/step Wall: 99507.5, 0.00971525/step, 2.83227 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48950500 1941.7679 10402.0908 6916.5887 94.6520 -81249.4174 574.2677 0.0000 0.0000 24518.5581 -36801.4923 311.5850 -61320.0504 -36623.2403 311.4378 194.4212 211.6633 350515.7909 13.7025 14.6859 PRESSURE: 48951000 -267.17 -33.078 3.73117 -33.078 60.1135 -143.613 3.73117 -143.613 -525.282 GPRESSURE: 48951000 -324.044 -95.8254 87.3598 139.263 50.3712 -164.506 23.5834 -111.325 -516.011 PRESSAVG: 48951000 -23.9356 -3.4535 -35.6097 -3.4535 37.3918 5.4104 -35.6097 5.4104 -10.0132 GPRESSAVG: 48951000 -23.7083 -3.7681 -36.169 -1.69179 38.1647 5.21675 -34.9083 3.74687 -10.546 TIMING: 48951000 CPU: 99512.3, 0.00974699/step Wall: 99512.3, 0.00974699/step, 2.84016 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48951000 1909.5681 10416.2385 6925.2253 84.1799 -81304.3973 525.4292 0.0000 0.0000 24438.4155 -37005.3409 310.5666 -61443.7563 -36825.1444 311.0582 -244.1128 -263.2282 349372.5070 1.1477 1.3034 LDB: ============= START OF LOAD BALANCING ============== 99517.5 LDB: ============== END OF LOAD BALANCING =============== 99517.5 LDB: =============== DONE WITH MIGRATION ================ 99517.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99517.8 LDB: Largest compute 100 load 0.042103 is 12.7% of average load 0.332523 LDB: Average compute 0.012508 is 3.8% of average load 0.332523 LDB: TIME 99517.8 LOAD: AVG 0.332523 MAX 0.368972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99517.9 LOAD: AVG 0.332523 MAX 0.368972 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99517.9 LOAD: AVG 0.332523 MAX 0.351997 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99517.9 LDB: =============== DONE WITH MIGRATION ================ 99517.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48951500 -475.877 107.559 -139.672 107.559 -20.7618 -47.5187 -139.672 -47.5187 70.485 GPRESSURE: 48951500 -291.137 -33.1064 -312.888 144.716 -14.153 -98.4993 -152.755 -123.414 -61.0532 PRESSAVG: 48951500 3.52915 1.07867 -16.5467 1.07867 24.4612 -73.7054 -16.5467 -73.7054 19.6828 GPRESSAVG: 48951500 2.70846 -0.604271 -15.131 -1.24574 23.9624 -74.1906 -16.886 -72.5393 21.9401 TIMING: 48951500 CPU: 99517.2, 0.00976277/step Wall: 99517.2, 0.00976277/step, 2.84341 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48951500 1877.5269 10535.2662 6845.9368 91.4487 -81314.7516 472.4724 0.0000 0.0000 24126.2184 -37365.8821 306.5991 -61492.1005 -37193.6526 309.6872 -142.0512 -122.1145 349422.9368 15.8911 16.2036 PRESSURE: 48952000 15.2543 22.4982 -90.7745 22.4982 -17.5216 -82.7285 -90.7745 -82.7285 124.679 GPRESSURE: 48952000 -39.9252 -58.2541 18.4313 -181.147 164.877 -75.9576 -102.537 -222.793 55.0782 PRESSAVG: 48952000 -82.5849 -6.04548 -43.9818 -6.04548 67.6697 13.5614 -43.9818 13.5614 -23.889 GPRESSAVG: 48952000 -82.5892 -2.80805 -44.3232 -7.71769 69.092 13.2852 -43.2252 12.2238 -23.485 TIMING: 48952000 CPU: 99522.1, 0.00971086/step Wall: 99522.1, 0.00971086/step, 2.82694 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48952000 1965.0377 10544.6741 6905.0324 99.4553 -81635.1566 576.2117 0.0000 0.0000 24628.4844 -36916.2609 312.9820 -61544.7454 -36749.7960 309.9632 40.8038 60.0101 349459.8472 -12.9347 -12.3274 PRESSURE: 48952500 288.375 -203.795 -402.828 -203.795 480.998 -78.1705 -402.828 -78.1705 -137.901 GPRESSURE: 48952500 196.564 -55.3314 -386.345 124.522 469.814 -46.7386 -275.114 -3.53414 -21.0977 PRESSAVG: 48952500 6.48532 27.8427 10.7437 27.8427 12.1501 -23.9873 10.7437 -23.9873 47.5794 GPRESSAVG: 48952500 5.8407 27.4939 10.3628 30.0683 11.3659 -24.0165 9.37045 -22.9438 46.8282 TIMING: 48952500 CPU: 99526.9, 0.00968973/step Wall: 99526.9, 0.00968973/step, 2.81944 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48952500 1947.4013 10508.3658 6911.4694 104.0477 -81493.8303 679.2917 0.0000 0.0000 24529.0730 -36814.1814 311.7187 -61343.2544 -36640.9526 311.6941 210.4906 215.0934 349824.7285 22.0716 21.3449 LDB: ============= START OF LOAD BALANCING ============== 99533 LDB: ============== END OF LOAD BALANCING =============== 99533 LDB: =============== DONE WITH MIGRATION ================ 99533 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99533.4 LDB: Largest compute 100 load 0.043736 is 13.3% of average load 0.329513 LDB: Average compute 0.012425 is 3.8% of average load 0.329513 LDB: TIME 99533.4 LOAD: AVG 0.329513 MAX 0.353979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99533.4 LOAD: AVG 0.329513 MAX 0.353979 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99533.4 LOAD: AVG 0.329513 MAX 0.348341 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99533.4 LDB: =============== DONE WITH MIGRATION ================ 99533.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48953000 190.42 136.057 -197.642 136.057 299.719 -205.447 -197.642 -205.447 -441.634 GPRESSURE: 48953000 204.283 8.70232 -32.574 60.9344 241.606 -5.69195 -97.9755 -225.952 -367.167 PRESSAVG: 48953000 -29.9735 -25.5981 22.14 -25.5981 -21.2229 33.8683 22.14 33.8683 -15.3315 GPRESSAVG: 48953000 -29.6468 -25.5941 21.9671 -26.483 -19.3893 31.7962 19.978 34.0674 -15.2702 TIMING: 48953000 CPU: 99531.8, 0.00975269/step Wall: 99531.8, 0.00975269/step, 2.83641 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48953000 1905.6789 10587.2193 6914.8901 87.5274 -81549.8237 749.7342 0.0000 0.0000 24403.3626 -36901.4111 310.1211 -61304.7737 -36725.1168 310.6209 16.1685 26.2405 351902.5402 -22.1759 -21.4355 PRESSURE: 48953500 -133.549 87.9828 -520.218 87.9828 202.195 134.987 -520.218 134.987 -186.607 GPRESSURE: 48953500 -90.2589 50.288 -468.167 176.684 183.385 273.209 -473.812 157.703 -97.6784 PRESSAVG: 48953500 -27.5461 28.9504 -12.9784 28.9504 19.4154 -1.52441 -12.9784 -1.52441 3.45104 GPRESSAVG: 48953500 -24.9716 28.3466 -11.6308 30.2832 20.3533 -0.216654 -11.9176 -1.30161 2.1003 TIMING: 48953500 CPU: 99536.7, 0.00974322/step Wall: 99536.7, 0.00974322/step, 2.8323 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48953500 1967.4861 10468.1755 6880.5065 86.9382 -81390.3252 554.3531 0.0000 0.0000 24342.9828 -37089.8828 309.3538 -61432.8657 -36912.8604 311.1958 -39.3204 -1.5175 350615.2674 -1.5599 -0.8393 PRESSURE: 48954000 -56.5393 -127.279 -46.9674 -127.279 325.777 -16.702 -46.9674 -16.702 -437.111 GPRESSURE: 48954000 -68.0935 -29.6518 82.8706 -121.763 293.049 125.438 -160.035 32.5075 -340.277 PRESSAVG: 48954000 -62.5985 34.6413 -26.9639 34.6413 22.4415 55.5814 -26.9639 55.5814 25.4872 GPRESSAVG: 48954000 -64.4777 34.7913 -29.0182 35.8074 22.037 52.8435 -26.6808 56.8244 25.3741 TIMING: 48954000 CPU: 99541.6, 0.00978336/step Wall: 99541.6, 0.00978336/step, 2.84261 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48954000 1910.5161 10450.9663 6882.1917 109.1079 -81241.5866 577.5832 0.0000 0.0000 24416.2609 -36894.9605 310.2850 -61311.2215 -36722.3648 310.9899 -55.9578 -38.4406 351026.4614 -4.8899 -5.6889 PRESSURE: 48954500 24.7921 68.2441 16.3781 68.2441 -90.1176 -20.3416 16.3781 -20.3416 574.811 GPRESSURE: 48954500 128.162 -83.345 16.5221 73.7418 -86.5397 -122.235 35.1401 18.3092 532.429 PRESSAVG: 48954500 50.3187 4.90513 15.6492 4.90513 -13.0897 -12.8548 15.6492 -12.8548 18.0803 GPRESSAVG: 48954500 51.6517 5.43267 18.0823 5.21384 -14.6371 -12.8794 14.9628 -12.6604 15.9726 TIMING: 48954500 CPU: 99546.4, 0.00974453/step Wall: 99546.4, 0.00974453/step, 2.82997 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48954500 1872.7521 10271.1340 6855.4683 91.7001 -81155.0968 616.3289 0.0000 0.0000 24698.0018 -36749.7117 313.8654 -61447.7135 -36571.3279 312.0160 169.8287 191.3507 350517.9088 18.4364 17.6624 LDB: ============= START OF LOAD BALANCING ============== 99548.6 LDB: ============== END OF LOAD BALANCING =============== 99548.6 LDB: =============== DONE WITH MIGRATION ================ 99548.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99549 LDB: Largest compute 100 load 0.044678 is 13.6% of average load 0.329686 LDB: Average compute 0.012428 is 3.8% of average load 0.329686 LDB: TIME 99549 LOAD: AVG 0.329686 MAX 0.354555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99549 LOAD: AVG 0.329686 MAX 0.354555 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99549 LOAD: AVG 0.329686 MAX 0.349272 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99549 LDB: =============== DONE WITH MIGRATION ================ 99549 Info: useSync: 1 useProxySync: 0 PRESSURE: 48955000 -315.598 -429.54 -12.5591 -429.54 272.184 -44.3245 -12.5591 -44.3245 -85.1916 GPRESSURE: 48955000 -311.826 -337.527 -92.2705 -493.591 192.769 -37.6184 52.6798 -8.10013 30.2415 PRESSAVG: 48955000 26.6552 -33.0092 13.1037 -33.0092 -32.4995 -1.38456 13.1037 -1.38456 -1.16278 GPRESSAVG: 48955000 26.5763 -32.7116 11.3034 -32.7324 -33.8466 -0.953319 15.7596 -1.63313 -1.31066 TIMING: 48955000 CPU: 99551.3, 0.00975851/step Wall: 99551.3, 0.00975851/step, 2.83268 hours remaining, 3952.394531 MB of memory 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 1890.7893 10546.9122 6840.5373 92.4770 -81292.7804 626.9014 0.0000 0.0000 24564.4050 -36730.7581 312.1677 -61295.1632 -36558.4261 311.4075 -42.8687 -29.6049 351200.6669 -2.3357 -2.8603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48955000 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: 48955500 -155.276 389.961 -275.051 389.961 -178.969 239.825 -275.051 239.825 -215.864 GPRESSURE: 48955500 -85.2133 423.539 -76.9444 365.154 -225.604 145.021 -353.993 336.9 -198.098 PRESSAVG: 48955500 0.768254 21.1287 11.1471 21.1287 -6.42709 40.5231 11.1471 40.5231 54.304 GPRESSAVG: 48955500 0.435632 19.763 10.674 22.3438 -5.30368 39.2246 10.0189 40.513 52.8655 TIMING: 48955500 CPU: 99556.2, 0.00975185/step Wall: 99556.2, 0.00975185/step, 2.82939 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48955500 1889.2898 10421.5169 6851.7563 86.3201 -81540.0721 614.7967 0.0000 0.0000 24453.3856 -37223.0067 310.7568 -61676.3922 -37047.3884 310.8013 -183.3698 -169.6385 350641.6053 16.2151 15.9991 PRESSURE: 48956000 279.987 345.423 -385.605 345.423 251.001 409.071 -385.605 409.071 136.068 GPRESSURE: 48956000 309.093 351.598 -354.018 414.921 266.278 441.599 -456.176 565.835 106.334 PRESSAVG: 48956000 6.83047 33.6293 70.2157 33.6293 -10.2773 -19.2115 70.2157 -19.2115 -8.25196 GPRESSAVG: 48956000 6.71791 33.8895 70.2748 34.4243 -10.2584 -19.1965 72.41 -18.4349 -10.0635 TIMING: 48956000 CPU: 99561.1, 0.00982926/step Wall: 99561.1, 0.00982926/step, 2.85048 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48956000 1934.8073 10454.4260 6807.4333 96.1576 -81742.5317 852.8265 0.0000 0.0000 24489.3783 -37107.5028 311.2142 -61596.8810 -36926.8895 309.7324 222.3520 227.2351 350830.8617 -3.8996 -4.5347 LDB: ============= START OF LOAD BALANCING ============== 99564.3 LDB: ============== END OF LOAD BALANCING =============== 99564.3 LDB: =============== DONE WITH MIGRATION ================ 99564.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99564.7 LDB: Largest compute 98 load 0.043297 is 13.1% of average load 0.329824 LDB: Average compute 0.012413 is 3.8% of average load 0.329824 LDB: TIME 99564.7 LOAD: AVG 0.329824 MAX 0.353912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99564.7 LOAD: AVG 0.329824 MAX 0.353912 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99564.7 LOAD: AVG 0.329824 MAX 0.349104 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99564.7 LDB: =============== DONE WITH MIGRATION ================ 99564.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48956500 42.1256 91.6796 218.694 91.6796 -63.6816 337.094 218.694 337.094 -574.621 GPRESSURE: 48956500 38.4364 109.392 151.038 5.47109 -142.201 191.97 279.263 135.565 -457.821 PRESSAVG: 48956500 32.7818 45.4688 -3.51103 45.4688 -59.0433 39.7124 -3.51103 39.7124 -6.13124 GPRESSAVG: 48956500 33.6477 45.6217 -3.23065 44.6773 -60.1909 39.8336 -3.84082 38.8172 -5.41505 TIMING: 48956500 CPU: 99566, 0.00980204/step Wall: 99566, 0.00980204/step, 2.84123 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48956500 1946.9598 10413.9352 6892.2047 84.9723 -81506.5713 556.0032 0.0000 0.0000 24503.9783 -37108.5178 311.3997 -61612.4961 -36918.5740 310.4237 -198.7256 -187.1953 351785.3411 -10.7976 -10.6528 PRESSURE: 48957000 177.783 -53.1965 -1.03928 -53.1965 -30.0336 389.175 -1.03928 389.175 -89.2336 GPRESSURE: 48957000 173.642 -95.9643 -26.8876 -112.862 41.2276 294.641 212.666 264.808 -59.8127 PRESSAVG: 48957000 13.5341 17.5083 -27.0815 17.5083 -37.7418 26.4098 -27.0815 26.4098 28.3891 GPRESSAVG: 48957000 12.1136 16.665 -27.6351 17.2573 -36.2761 25.2408 -26.531 25.344 28.9916 TIMING: 48957000 CPU: 99570.9, 0.00978068/step Wall: 99570.9, 0.00978068/step, 2.83368 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48957000 1904.0950 10295.0287 6913.1793 87.6681 -81645.7144 763.9227 0.0000 0.0000 24365.1960 -37316.6246 309.6361 -61681.8205 -37131.8914 310.0235 19.5052 51.6857 350461.2541 1.3938 1.6097 PRESSURE: 48957500 443.442 -14.8997 163.624 -14.8997 301.209 -174.011 163.624 -174.011 -86.25 GPRESSURE: 48957500 525.347 -114.603 263.624 54.7532 249.438 -15.5496 250.959 -179.388 -141.014 PRESSAVG: 48957500 38.4305 68.6858 -38.6747 68.6858 38.4305 44.55 -38.6747 44.55 -27.9805 GPRESSAVG: 48957500 40.9082 67.8456 -37.3721 68.6517 37.436 45.5907 -40.109 44.4212 -26.7586 TIMING: 48957500 CPU: 99575.8, 0.00973621/step Wall: 99575.8, 0.00973621/step, 2.81944 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48957500 1900.7981 10368.0231 6889.6889 91.7508 -81384.3771 619.9927 0.0000 0.0000 24376.3034 -37137.8202 309.7772 -61514.1235 -36966.2434 309.3336 219.4670 211.2572 349241.6497 16.2935 17.1952 LDB: ============= START OF LOAD BALANCING ============== 99579.9 LDB: ============== END OF LOAD BALANCING =============== 99579.9 LDB: =============== DONE WITH MIGRATION ================ 99579.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99580.3 LDB: Largest compute 210 load 0.040820 is 12.3% of average load 0.331518 LDB: Average compute 0.012467 is 3.8% of average load 0.331518 LDB: TIME 99580.3 LOAD: AVG 0.331518 MAX 0.360259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99580.3 LOAD: AVG 0.331518 MAX 0.360259 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99580.3 LOAD: AVG 0.331518 MAX 0.35103 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99580.3 LDB: =============== DONE WITH MIGRATION ================ 99580.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48958000 -27.3064 -119.515 45.5494 -119.515 167.564 156.965 45.5494 156.965 -677.805 GPRESSURE: 48958000 -73.5438 -137.525 -21.4195 -24.0862 288.002 103.177 -66.9443 145.875 -650.712 PRESSAVG: 48958000 -34.0795 52.6374 3.69459 52.6374 48.0837 -0.291314 3.69459 -0.291314 -25.2064 GPRESSAVG: 48958000 -34.6878 52.3941 3.57679 52.1943 49.2882 1.21574 3.74403 -0.445602 -24.5733 TIMING: 48958000 CPU: 99580.7, 0.00985226/step Wall: 99580.7, 0.00985226/step, 2.85168 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48958000 1914.6686 10517.4481 6851.8346 85.1625 -81214.7909 491.6825 0.0000 0.0000 24491.9976 -36861.9969 311.2475 -61353.9945 -36681.8889 310.2503 -179.1824 -145.4180 350137.8381 -3.7341 -3.3243 PRESSURE: 48958500 -208.935 -75.7175 217.147 -75.7175 320.164 530.312 217.147 530.312 -275.234 GPRESSURE: 48958500 -102.847 -23.613 114.562 -23.5709 218.444 572.868 230.789 457.832 -242.265 PRESSAVG: 48958500 -28.1918 35.9291 -35.4474 35.9291 0.424959 9.63516 -35.4474 9.63516 -6.08559 GPRESSAVG: 48958500 -26.0126 35.2818 -35.7916 36.5881 -1.88107 9.78535 -37.2331 9.834 -7.46658 TIMING: 48958500 CPU: 99585.6, 0.00972654/step Wall: 99585.6, 0.00972654/step, 2.81394 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48958500 1898.5757 10461.9125 6844.0749 95.7506 -81061.0495 696.9285 0.0000 0.0000 24243.1398 -36820.6675 308.0850 -61063.8074 -36641.9698 310.7885 -54.6682 -42.2228 351180.8235 -11.2842 -11.7868 PRESSURE: 48959000 526.522 27.849 -337.321 27.849 77.1385 6.52323 -337.321 6.52323 -33.0031 GPRESSURE: 48959000 493.005 115.607 -500.023 30.8164 86.8109 7.74624 -281.428 -77.0675 13.341 PRESSAVG: 48959000 -66.6655 5.68905 21.3281 5.68905 39.6308 43.8138 21.3281 43.8138 -14.2879 GPRESSAVG: 48959000 -67.029 7.13334 20.7306 6.87401 39.536 42.536 21.0639 43.3681 -14.787 TIMING: 48959000 CPU: 99590.4, 0.00968326/step Wall: 99590.4, 0.00968326/step, 2.80008 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48959000 1893.5424 10570.5822 6908.4072 80.7581 -81603.1656 884.6830 0.0000 0.0000 24742.4495 -36522.7431 314.4303 -61265.1927 -36349.0441 312.9060 190.2190 197.7189 350873.1695 -13.7742 -14.0933 LDB: ============= START OF LOAD BALANCING ============== 99595.5 LDB: ============== END OF LOAD BALANCING =============== 99595.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99595.5 LDB: ============= START OF LOAD BALANCING ============== 99595.9 LDB: Largest compute 139 load 0.044780 is 13.5% of average load 0.330876 LDB: Average compute 0.012419 is 3.8% of average load 0.330876 LDB: TIME 99595.9 LOAD: AVG 0.330876 MAX 0.369584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99595.9 LOAD: AVG 0.330876 MAX 0.369584 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99595.9 LOAD: AVG 0.330876 MAX 0.350506 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99595.9 LDB: =============== DONE WITH MIGRATION ================ 99595.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48959500 103.618 57.3053 -10.6534 57.3053 437.206 147.736 -10.6534 147.736 358.037 GPRESSURE: 48959500 175.001 105.176 -133.243 8.04663 281.599 209.126 42.3865 99.2827 412.834 PRESSAVG: 48959500 59.3511 14.7017 17.7086 14.7017 -56.9242 101.312 17.7086 101.312 -5.45206 GPRESSAVG: 48959500 59.5914 14.748 17.6588 15.4876 -58.7711 99.3297 15.3815 102.102 -5.94446 TIMING: 48959500 CPU: 99595.3, 0.00970155/step Wall: 99595.3, 0.00970155/step, 2.80402 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48959500 1900.0337 10565.4812 6905.4219 84.1574 -81222.6884 597.2675 0.0000 0.0000 24565.9584 -36604.3683 312.1874 -61170.3267 -36427.3960 312.4467 299.6201 289.8115 350287.6852 -1.0084 -1.7081 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 -388.102 -340.319 212.142 -340.319 280.731 273.096 212.142 273.096 -351.872 GPRESSURE: 48960000 -370.853 -270.027 190.079 -306.532 271.123 304.416 239.452 182.15 -275.22 PRESSAVG: 48960000 51.7601 50.2816 47.416 50.2816 -2.51298 27.5831 47.416 27.5831 -10.8956 GPRESSAVG: 48960000 52.0296 49.2284 46.1952 51.7278 -1.40012 26.3558 50.7533 27.9733 -11.0029 TIMING: 48960000 CPU: 99600.1, 0.0097198/step Wall: 99600.1, 0.0097198/step, 2.80794 hours remaining, 3952.394531 MB of memory 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 1917.8978 10390.9361 6885.8995 91.3266 -81336.4090 596.5509 0.0000 0.0000 24734.1160 -36719.6820 314.3244 -61453.7981 -36536.9240 312.7852 -153.0812 -124.9833 350140.1302 12.7838 13.2089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48960000 PRESSURE: 48960500 55.83 350.549 294.349 350.549 -595.512 -131.185 294.349 -131.185 -53.4008 GPRESSURE: 48960500 58.0747 242.469 188.726 327.023 -554.368 -161.664 172.546 -320.452 18.9477 PRESSAVG: 48960500 30.0919 54.0566 -39.8934 54.0566 -17.0298 -16.2466 -39.8934 -16.2466 1.70029 GPRESSAVG: 48960500 31.5905 54.7724 -40.0184 52.6859 -16.1835 -16.1185 -39.5727 -16.847 0.199236 TIMING: 48960500 CPU: 99605, 0.00979424/step Wall: 99605, 0.00979424/step, 2.82809 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48960500 1853.1891 10435.0419 6855.9554 77.8885 -81480.8780 649.9022 0.0000 0.0000 24411.3932 -37197.5078 310.2232 -61608.9009 -37016.3310 310.0698 -197.6943 -159.1153 349965.1791 4.9208 5.2021 LDB: ============= START OF LOAD BALANCING ============== 99611.1 LDB: ============== END OF LOAD BALANCING =============== 99611.1 LDB: =============== DONE WITH MIGRATION ================ 99611.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99611.5 LDB: Largest compute 2629 load 0.042556 is 12.8% of average load 0.332275 LDB: Average compute 0.012484 is 3.8% of average load 0.332275 LDB: TIME 99611.5 LOAD: AVG 0.332275 MAX 0.363189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99611.5 LOAD: AVG 0.332275 MAX 0.363189 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99611.5 LOAD: AVG 0.332275 MAX 0.351596 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99611.5 LDB: =============== DONE WITH MIGRATION ================ 99611.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48961000 406.65 48.1551 -262.891 48.1551 133.017 258.993 -262.891 258.993 691.989 GPRESSURE: 48961000 364.935 104.339 -209.016 101.773 225 255.731 -219.525 -125.192 703.364 PRESSAVG: 48961000 -21.0332 34.499 8.91061 34.499 8.56212 -25.9422 8.91061 -25.9422 21.588 GPRESSAVG: 48961000 -21.8079 34.9803 8.00973 34.6064 8.49637 -25.391 7.4085 -27.2031 21.1526 TIMING: 48961000 CPU: 99609.9, 0.00977486/step Wall: 99609.9, 0.00977486/step, 2.82113 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48961000 1953.3802 10478.0309 6898.1651 81.3857 -81542.7456 652.3447 0.0000 0.0000 24478.9622 -37000.4768 311.0818 -61479.4390 -36824.9643 309.7624 410.5519 431.0998 348751.7212 3.0390 2.6137 PRESSURE: 48961500 -254.24 283.439 256.517 283.439 184.594 -70.1893 256.517 -70.1893 129.717 GPRESSURE: 48961500 -153.821 358.993 357.243 448.887 22.9348 -144.947 390.547 -10.4777 264.104 PRESSAVG: 48961500 -15.9253 53.8696 -12.735 53.8696 51.4108 -79.871 -12.735 -79.871 1.33019 GPRESSAVG: 48961500 -15.0071 53.8938 -11.3949 57.3317 50.4242 -78.291 -13.5362 -80.0224 2.31534 TIMING: 48961500 CPU: 99614.8, 0.0097198/step Wall: 99614.8, 0.0097198/step, 2.80389 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48961500 1880.8823 10437.5085 6894.1722 89.4051 -81482.7615 598.7767 0.0000 0.0000 24366.5175 -37215.4993 309.6529 -61582.0167 -37042.7328 309.8284 20.0237 44.4060 349581.7815 12.2719 12.5775 PRESSURE: 48962000 -34.3551 213.188 -47.9232 213.188 429.183 -407.229 -47.9232 -407.229 309.696 GPRESSURE: 48962000 26.4235 113.68 -14.4316 259.485 312.115 -211.946 134.674 -348.391 351.667 PRESSAVG: 48962000 -53.3903 34.6356 -15.7024 34.6356 35.5674 -44.6458 -15.7024 -44.6458 -9.48352 GPRESSAVG: 48962000 -53.5139 33.4375 -14.326 31.8978 36.2632 -44.6664 -15.9913 -41.4692 -9.41086 TIMING: 48962000 CPU: 99619.6, 0.0096819/step Wall: 99619.6, 0.0096819/step, 2.79162 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48962000 1865.0971 10475.1408 6879.1114 91.7724 -81614.5945 703.5569 0.0000 0.0000 24348.4571 -37251.4588 309.4234 -61599.9160 -37082.8261 308.9331 234.8414 230.0688 350060.9027 -9.1021 -8.8872 PRESSURE: 48962500 398.014 329.352 -138.119 329.352 14.8577 94.392 -138.119 94.392 319.781 GPRESSURE: 48962500 368.657 260.048 -135.38 247.195 145.329 61.9109 -368.374 13.4833 318.444 PRESSAVG: 48962500 14.7327 13.8224 -38.5829 13.8224 -19.7211 -45.9736 -38.5829 -45.9736 17.7782 GPRESSAVG: 48962500 13.2014 15.6234 -39.7972 13.1299 -18.5963 -44.1833 -38.2626 -48.4793 18.2268 TIMING: 48962500 CPU: 99624.5, 0.00974502/step Wall: 99624.5, 0.00974502/step, 2.80846 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48962500 1829.8854 10368.3561 6887.8919 78.1173 -81719.4961 837.6499 0.0000 0.0000 24248.6598 -37468.9359 308.1551 -61717.5956 -37298.2609 309.2872 244.2175 277.4769 349738.4614 4.2633 4.2773 LDB: ============= START OF LOAD BALANCING ============== 99626.7 LDB: ============== END OF LOAD BALANCING =============== 99626.7 LDB: =============== DONE WITH MIGRATION ================ 99626.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99627.1 LDB: Largest compute 2514 load 0.042676 is 12.9% of average load 0.329574 LDB: Average compute 0.012454 is 3.8% of average load 0.329574 LDB: TIME 99627.1 LOAD: AVG 0.329574 MAX 0.359333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99627.1 LOAD: AVG 0.329574 MAX 0.359333 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99627.1 LOAD: AVG 0.329574 MAX 0.348257 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99627.1 LDB: =============== DONE WITH MIGRATION ================ 99627.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48963000 -482.72 85.2801 -408.367 85.2801 -1067.28 129.433 -408.367 129.433 169.464 GPRESSURE: 48963000 -337.377 188.964 -422.844 21.9624 -927.026 165.448 -369.668 -17.5172 -42.1909 PRESSAVG: 48963000 4.01163 -21.9732 -123.891 -21.9732 -48.5615 18.5971 -123.891 18.5971 18.8457 GPRESSAVG: 48963000 4.41229 -23.068 -124.999 -22.3005 -48.5013 18.8895 -122.932 20.1084 17.4368 TIMING: 48963000 CPU: 99629.4, 0.00977961/step Wall: 99629.4, 0.00977961/step, 2.81707 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48963000 1897.3057 10509.7042 6900.2089 97.0869 -81728.6793 727.8916 0.0000 0.0000 24356.3055 -37240.1765 309.5231 -61596.4819 -37060.0276 309.2982 -460.1792 -435.5315 350826.7396 -8.5680 -8.8841 PRESSURE: 48963500 -29.0884 -273.747 -100.705 -273.747 -217.92 182.944 -100.705 182.944 188.314 GPRESSURE: 48963500 68.6413 -310.428 15.5517 -147.192 -178.174 326.083 -102.149 20.5058 116.078 PRESSAVG: 48963500 -44.4045 24.574 -32.1871 24.574 30.5156 -43.5152 -32.1871 -43.5152 6.98393 GPRESSAVG: 48963500 -46.16 23.095 -29.1471 25.2645 30.273 -44.1611 -31.8142 -43.2105 7.64946 TIMING: 48963500 CPU: 99634.2, 0.00967754/step Wall: 99634.2, 0.00967754/step, 2.78632 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48963500 1922.3384 10335.7943 6807.5889 96.6532 -81549.4053 650.7164 0.0000 0.0000 24477.7275 -37258.5868 311.0661 -61736.3142 -37077.0845 309.3942 -19.5649 2.1818 348764.7291 -2.3017 -2.7459 PRESSURE: 48964000 4.64532 145.978 -103.081 145.978 -249.576 -16.7046 -103.081 -16.7046 403.353 GPRESSURE: 48964000 19.662 173.884 33.6555 -19.1332 -232.914 -178.275 -103.076 -192.561 355.42 PRESSAVG: 48964000 -33.7747 80.1371 21.3921 80.1371 -12.3611 -27.6455 21.3921 -27.6455 -9.98641 GPRESSAVG: 48964000 -34.362 79.2614 21.3197 79.621 -13.6585 -28.2792 21.4484 -27.1608 -10.5254 TIMING: 48964000 CPU: 99639.1, 0.00970653/step Wall: 99639.1, 0.00970653/step, 2.79332 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48964000 1883.0370 10512.9363 6875.4594 91.2958 -81420.5808 712.9553 0.0000 0.0000 24390.3510 -36954.5461 309.9558 -61344.8970 -36772.6106 310.2609 52.8073 47.3895 351385.4782 -18.7074 -19.5153 LDB: ============= START OF LOAD BALANCING ============== 99642.2 LDB: ============== END OF LOAD BALANCING =============== 99642.2 LDB: =============== DONE WITH MIGRATION ================ 99642.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99642.6 LDB: Largest compute 2463 load 0.042686 is 12.9% of average load 0.329735 LDB: Average compute 0.012444 is 3.8% of average load 0.329735 LDB: TIME 99642.6 LOAD: AVG 0.329735 MAX 0.354037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99642.6 LOAD: AVG 0.329735 MAX 0.354037 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99642.6 LOAD: AVG 0.329735 MAX 0.349336 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99642.6 LDB: =============== DONE WITH MIGRATION ================ 99642.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48964500 -124.54 -539.139 79.6979 -539.139 -31.2387 -429.106 79.6979 -429.106 -71.3598 GPRESSURE: 48964500 -88.2952 -633.774 -43.7917 -443.342 9.74049 -442.869 153.195 -242.625 -19.6997 PRESSAVG: 48964500 -6.64166 4.81883 -35.731 4.81883 41.0576 -38.2672 -35.731 -38.2672 -16.1169 GPRESSAVG: 48964500 -7.7938 4.8388 -34.4297 2.71394 40.3743 -38.2311 -36.574 -38.7371 -16.3493 TIMING: 48964500 CPU: 99643.9, 0.00966152/step Wall: 99643.9, 0.00966152/step, 2.77903 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48964500 1933.4320 10422.3571 6886.5339 91.6157 -81368.1050 542.0694 0.0000 0.0000 24331.4845 -37160.6125 309.2077 -61492.0970 -36987.2626 310.8676 -75.7127 -32.7515 349724.6890 6.0997 5.4104 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 -466.369 -161.535 258.336 -161.535 -367.325 -137.162 258.336 -137.162 269.887 GPRESSURE: 48965000 -291.973 -60.4888 122.801 -219.301 -414.032 -179.141 147.621 -116.666 179.102 PRESSAVG: 48965000 -41.766 -58.7612 -7.25199 -58.7612 74.7628 -11.4865 -7.25199 -11.4865 0.0653628 GPRESSAVG: 48965000 -44.1478 -59.1811 -7.56985 -59.7004 74.5898 -10.7912 -7.02487 -11.2991 -0.70601 TIMING: 48965000 CPU: 99648.7, 0.00969642/step Wall: 99648.7, 0.00969642/step, 2.78772 hours remaining, 3952.394531 MB of memory 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 1929.1978 10396.9311 6922.2124 83.5916 -81453.7221 591.1268 0.0000 0.0000 24235.3800 -37295.2822 307.9864 -61530.6623 -37126.8865 308.8670 -187.9357 -175.6342 349240.4153 11.0207 9.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48965000 PRESSURE: 48965500 76.0723 183.526 -89.28 183.526 60.6287 -200.435 -89.28 -200.435 -214.386 GPRESSURE: 48965500 244.12 161.438 -138.93 308.379 -71.0539 -84.9131 72.8099 -27.9705 -142.674 PRESSAVG: 48965500 -37.7108 48.5262 39.9834 48.5262 2.10162 -24.3928 39.9834 -24.3928 -7.58038 GPRESSAVG: 48965500 -36.3275 45.5414 40.8068 48.3859 1.43767 -25.1765 40.0219 -25.869 -8.9142 TIMING: 48965500 CPU: 99653.6, 0.00971281/step Wall: 99653.6, 0.00971281/step, 2.79108 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48965500 1912.3092 10392.3203 6927.8679 89.2607 -81223.0772 322.0279 0.0000 0.0000 24441.6051 -37137.6863 310.6071 -61579.2914 -36954.2591 310.2075 -25.8951 10.1306 350171.1604 -14.3965 -14.6013 LDB: ============= START OF LOAD BALANCING ============== 99657.7 LDB: ============== END OF LOAD BALANCING =============== 99657.7 LDB: =============== DONE WITH MIGRATION ================ 99657.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99658.1 LDB: Largest compute 2522 load 0.043187 is 13.0% of average load 0.331605 LDB: Average compute 0.012473 is 3.8% of average load 0.331605 LDB: TIME 99658.1 LOAD: AVG 0.331605 MAX 0.356598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99658.1 LOAD: AVG 0.331605 MAX 0.356598 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99658.1 LOAD: AVG 0.331605 MAX 0.351275 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99658.1 LDB: =============== DONE WITH MIGRATION ================ 99658.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48966000 -455.953 -369.053 -124.125 -369.053 -200.11 -55.0989 -124.125 -55.0989 203.604 GPRESSURE: 48966000 -335.741 -170.538 -222.087 -449.71 -108.967 -65.5113 -151.634 -17.667 78.271 PRESSAVG: 48966000 -16.7204 -6.34172 23.1522 -6.34172 63.5916 -67.4501 23.1522 -67.4501 -13.3091 GPRESSAVG: 48966000 -16.6462 -5.8215 23.4726 -4.87426 63.7362 -66.9844 22.9555 -65.992 -12.4338 TIMING: 48966000 CPU: 99658.5, 0.00975782/step Wall: 99658.5, 0.00975782/step, 2.80266 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48966000 1931.0826 10581.6805 6880.8203 82.7829 -81518.1448 673.9618 0.0000 0.0000 24339.1323 -37028.6844 309.3049 -61367.8167 -36856.0649 310.4318 -150.8198 -122.1456 349950.4992 11.1873 11.5521 PRESSURE: 48966500 501.162 67.9625 -59.812 67.9625 -190.808 -70.3559 -59.812 -70.3559 3.49987 GPRESSURE: 48966500 428.113 238.613 -93.0343 -63.1515 -157.613 54.5454 -181.255 -128.184 78.8086 PRESSAVG: 48966500 60.0775 -29.0463 -4.22418 -29.0463 -20.5569 -54.0778 -4.22418 -54.0778 7.52888 GPRESSAVG: 48966500 60.162 -29.9728 -4.7131 -27.3903 -19.7373 -56.0832 -1.73577 -52.6441 7.29431 TIMING: 48966500 CPU: 99663.3, 0.00967312/step Wall: 99663.3, 0.00967312/step, 2.77699 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48966500 1865.7446 10526.0148 6855.2615 94.0088 -81558.4837 672.9193 0.0000 0.0000 24217.0374 -37327.4973 307.7533 -61544.5347 -37156.6093 310.5159 104.6179 116.4359 349453.7307 15.6832 15.9063 PRESSURE: 48967000 -113.299 -175.684 28.919 -175.684 -414.501 54.3099 28.919 54.3099 -174.893 GPRESSURE: 48967000 -259.239 -229.332 88.9976 -62.8362 -357.894 306.481 -101.123 -115.611 -66.9341 PRESSAVG: 48967000 24.2588 14.214 -44.5897 14.214 -47.5094 18.1356 -44.5897 18.1356 -15.022 GPRESSAVG: 48967000 24.6411 14.3979 -44.6741 14.6057 -46.7913 18.3771 -45.1227 19.4033 -13.9392 TIMING: 48967000 CPU: 99668.2, 0.00972448/step Wall: 99668.2, 0.00972448/step, 2.79039 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48967000 1887.9719 10309.9248 6862.3513 81.9620 -81279.8165 319.5539 0.0000 0.0000 24622.0079 -37196.0447 312.8997 -61818.0526 -37015.8028 309.4675 -234.2310 -228.0224 350083.6768 -12.7575 -12.0298 LDB: ============= START OF LOAD BALANCING ============== 99673.3 LDB: ============== END OF LOAD BALANCING =============== 99673.3 LDB: =============== DONE WITH MIGRATION ================ 99673.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99673.7 LDB: Largest compute 2522 load 0.046771 is 14.2% of average load 0.330049 LDB: Average compute 0.012488 is 3.8% of average load 0.330049 LDB: TIME 99673.7 LOAD: AVG 0.330049 MAX 0.364929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99673.7 LOAD: AVG 0.330049 MAX 0.364929 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99673.7 LOAD: AVG 0.330049 MAX 0.349652 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99673.7 LDB: =============== DONE WITH MIGRATION ================ 99673.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48967500 -276.747 -151.422 -257.954 -151.422 505.372 105.554 -257.954 105.554 -360.772 GPRESSURE: 48967500 -183.493 -124.935 -300.531 43.6732 532.273 -215.267 -389.126 183.566 -431.657 PRESSAVG: 48967500 -11.8003 0.76904 20.7011 0.76904 28.8858 -1.24601 20.7011 -1.24601 12.9544 GPRESSAVG: 48967500 -12.0555 -0.46743 22.2491 0.0390289 28.6985 -1.39203 20.405 0.192099 13.1391 TIMING: 48967500 CPU: 99673.1, 0.00983134/step Wall: 99673.1, 0.00983134/step, 2.81968 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48967500 1913.8881 10432.6155 6886.8588 85.7740 -81411.0611 635.0617 0.0000 0.0000 24396.2821 -37060.5809 310.0311 -61456.8630 -36880.2471 310.1098 -44.0489 -27.6255 349031.8114 10.0133 9.9274 PRESSURE: 48968000 197.979 -55.6423 365.682 -55.6423 -352.251 -158.772 365.682 -158.772 290.294 GPRESSURE: 48968000 219.834 -59.7218 267.581 -176.107 -270.335 -197.967 170.616 -273.529 208.24 PRESSAVG: 48968000 -33.7665 20.1289 -2.23734 20.1289 7.325 17.8774 -2.23734 17.8774 16.5282 GPRESSAVG: 48968000 -32.9304 19.5476 -2.19765 19.2674 6.31996 19.43 -3.20598 17.7091 15.6741 TIMING: 48968000 CPU: 99678, 0.00974771/step Wall: 99678, 0.00974771/step, 2.79434 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48968000 1860.7512 10388.6764 6925.0470 84.0981 -81652.2156 778.8635 0.0000 0.0000 24718.5350 -36896.2444 314.1264 -61614.7794 -36711.9849 311.2399 45.3407 52.5794 349914.9576 -3.3044 -3.6454 PRESSURE: 48968500 -445.63 566.878 -5.22785 566.878 81.2564 -306.051 -5.22785 -306.051 -131.692 GPRESSURE: 48968500 -392.926 414.877 172.797 411.176 54.4714 -248.72 147.546 -408.2 -108.663 PRESSAVG: 48968500 -17.3749 -24.1596 14.5001 -24.1596 0.377843 17.8559 14.5001 17.8559 13.3118 GPRESSAVG: 48968500 -17.4561 -24.3646 14.3214 -24.1912 0.83361 16.092 14.3583 18.3306 13.5725 TIMING: 48968500 CPU: 99682.8, 0.00969183/step Wall: 99682.8, 0.00969183/step, 2.77698 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48968500 1932.5578 10359.9567 6845.3571 94.5825 -81607.6985 540.8447 0.0000 0.0000 24397.1982 -37437.2015 310.0428 -61834.3997 -37252.3768 310.7763 -165.3551 -149.0393 348460.0443 -1.2284 -1.0167 LDB: ============= START OF LOAD BALANCING ============== 99688.9 LDB: ============== END OF LOAD BALANCING =============== 99688.9 LDB: =============== DONE WITH MIGRATION ================ 99688.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99689.3 LDB: Largest compute 2522 load 0.044909 is 13.5% of average load 0.332003 LDB: Average compute 0.012446 is 3.7% of average load 0.332003 LDB: TIME 99689.3 LOAD: AVG 0.332003 MAX 0.363667 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99689.3 LOAD: AVG 0.332003 MAX 0.363667 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99689.3 LOAD: AVG 0.332003 MAX 0.35109 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99689.3 LDB: =============== DONE WITH MIGRATION ================ 99689.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48969000 402.684 -175.247 124.498 -175.247 -174.978 148.732 124.498 148.732 -25.3232 GPRESSURE: 48969000 376.924 -227.509 110.665 -63.2018 -91.8115 13.3483 326.629 271.733 -31.3193 PRESSAVG: 48969000 44.8512 -57.0168 6.29705 -57.0168 14.8443 24.5892 6.29705 24.5892 -2.8301 GPRESSAVG: 48969000 45.3497 -55.1888 6.52625 -56.9961 17.1524 24.8916 5.81971 25.8145 -2.22289 TIMING: 48969000 CPU: 99687.7, 0.0097124/step Wall: 99687.7, 0.0097124/step, 2.78152 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48969000 1915.0896 10361.1092 6836.5618 91.0841 -81615.8779 652.0671 0.0000 0.0000 24363.1309 -37396.8351 309.6098 -61759.9660 -37223.7953 308.3803 67.4610 84.5978 349735.4495 18.9551 20.0931 PRESSURE: 48969500 118.839 -89.1849 291.049 -89.1849 -566.321 -77.3904 291.049 -77.3904 244.191 GPRESSURE: 48969500 -40.6003 18.5569 118.397 -29.2289 -359.751 -94.8666 304.6 -12.9359 238.127 PRESSAVG: 48969500 -7.50375 -75.0051 4.40444 -75.0051 5.14271 46.29 4.40445 46.29 10.9855 GPRESSAVG: 48969500 -6.5747 -76.8829 2.21666 -72.1902 5.68326 46.5849 4.48649 45.4036 11.5699 TIMING: 48969500 CPU: 99692.5, 0.00972511/step Wall: 99692.5, 0.0097251/step, 2.78381 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48969500 1941.0744 10234.7784 6835.4005 89.2656 -81266.3079 427.4363 0.0000 0.0000 24611.2748 -37127.0778 312.7633 -61738.3527 -36941.5086 308.4000 -67.7635 -54.0746 349084.9658 2.8748 3.5595 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 70.2876 37.6819 108.471 37.6819 -186.093 9.22393 108.471 9.22393 -272.485 GPRESSURE: 48970000 64.7253 116.247 221.968 -61.4014 -78.5484 -2.54163 27.7855 -49.199 -277.738 PRESSAVG: 48970000 -12.577 44.0169 -17.2865 44.0169 40.8687 16.3293 -17.2865 16.3293 8.87093 GPRESSAVG: 48970000 -12.1168 45.7638 -17.8207 44.3539 40.9792 16.6172 -15.8765 17.1065 9.17426 TIMING: 48970000 CPU: 99697.4, 0.00976984/step Wall: 99697.4, 0.00976984/step, 2.79526 hours remaining, 3952.394531 MB of memory 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 1901.7760 10493.0981 6866.7060 101.4881 -81513.2832 668.8459 0.0000 0.0000 24256.8814 -37224.4876 308.2596 -61481.3690 -37045.6396 309.3981 -129.4300 -97.1870 349912.7950 12.3875 12.6789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48970000 PRESSURE: 48970500 569.076 102.58 184.971 102.58 107.629 -28.8092 184.971 -28.8092 223.883 GPRESSURE: 48970500 654.824 68.8885 85.2695 72.6175 151.255 -104.806 275.503 16.4205 177.057 PRESSAVG: 48970500 -32.0598 34.4465 -29.4145 34.4465 70.1054 31.4755 -29.4145 31.4755 25.9049 GPRESSAVG: 48970500 -33.422 35.2811 -27.6918 32.5144 69.1523 32.4539 -29.3525 29.7245 25.6938 TIMING: 48970500 CPU: 99702.3, 0.00972097/step Wall: 99702.3, 0.00972097/step, 2.77993 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48970500 1881.7211 10402.0130 6810.4612 91.6724 -81244.3802 511.6127 0.0000 0.0000 24541.2206 -37005.6793 311.8730 -61546.8998 -36831.8837 309.6927 300.1962 327.7120 351706.6218 21.3168 20.4747 LDB: ============= START OF LOAD BALANCING ============== 99704.5 LDB: ============== END OF LOAD BALANCING =============== 99704.5 LDB: =============== DONE WITH MIGRATION ================ 99704.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99704.8 LDB: Largest compute 2522 load 0.044874 is 13.6% of average load 0.328979 LDB: Average compute 0.012389 is 3.8% of average load 0.328979 LDB: TIME 99704.8 LOAD: AVG 0.328979 MAX 0.3615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99704.8 LOAD: AVG 0.328979 MAX 0.3615 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99704.8 LOAD: AVG 0.328979 MAX 0.347793 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99704.8 LDB: =============== DONE WITH MIGRATION ================ 99704.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48971000 -126.708 94.3565 23.9703 94.3565 -164.428 -173.537 23.9703 -173.537 385.089 GPRESSURE: 48971000 -56.0552 192.152 82.1146 120.467 -198.168 -64.2248 151.968 -56.8841 416.118 PRESSAVG: 48971000 36.7333 48.3069 6.70961 48.3069 -4.97899 3.77476 6.70961 3.77476 -0.927956 GPRESSAVG: 48971000 37.0108 48.6616 6.63622 49.8572 -4.52492 2.56022 5.20527 6.74097 -0.769264 TIMING: 48971000 CPU: 99707.1, 0.0097298/step Wall: 99707.1, 0.0097298/step, 2.7811 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48971000 1930.9152 10398.3583 6876.3905 89.0747 -81452.4934 542.9212 0.0000 0.0000 24434.2892 -37180.5443 310.5141 -61614.8335 -36995.8592 309.7678 31.3177 53.9650 350158.6125 10.2755 10.5722 PRESSURE: 48971500 23.5277 -49.3889 -146.242 -49.3889 -109.734 -372.401 -146.242 -372.401 227.95 GPRESSURE: 48971500 16.8138 -136.606 -35.6375 -33.217 -36.3559 -363.635 -83.6172 -302.077 274.846 PRESSAVG: 48971500 26.2946 15.7088 5.57352 15.7088 -40.27 -26.1401 5.57352 -26.1401 4.24887 GPRESSAVG: 48971500 26.2574 17.3513 3.94665 14.8578 -39.9118 -27.6756 6.93958 -25.9015 4.62914 TIMING: 48971500 CPU: 99712, 0.00972009/step Wall: 99712, 0.00972009/step, 2.77697 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48971500 1903.5118 10510.7464 6815.5403 102.1470 -81475.8904 702.2460 0.0000 0.0000 24449.0720 -36992.6269 310.7020 -61441.6989 -36812.0880 309.8380 47.2479 85.1012 350750.1609 -3.2422 -3.0084 PRESSURE: 48972000 544.62 51.6809 12.0825 51.6809 -110.925 -34.6081 12.0825 -34.6081 -82.44 GPRESSURE: 48972000 621.752 12.2076 -79.0493 -103.257 -89.5964 -8.552 -64.5543 77.5685 -63.0552 PRESSAVG: 48972000 79.9676 -10.2868 38.2506 -10.2868 -95.0205 -16.2544 38.2506 -16.2544 30.7234 GPRESSAVG: 48972000 80.6116 -8.67314 39.464 -11.2551 -96.4733 -18.3779 37.4211 -16.387 30.615 TIMING: 48972000 CPU: 99716.8, 0.00966442/step Wall: 99716.8, 0.00966442/step, 2.75973 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48972000 1950.1000 10330.3804 6889.3689 95.9815 -81526.7735 742.0914 0.0000 0.0000 24595.3764 -36923.4748 312.5612 -61518.8513 -36726.7059 310.5861 117.0849 156.3666 349160.6748 5.2235 4.9178 LDB: ============= START OF LOAD BALANCING ============== 99720 LDB: ============== END OF LOAD BALANCING =============== 99720 LDB: =============== DONE WITH MIGRATION ================ 99720 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99720.3 LDB: Largest compute 2629 load 0.043345 is 13.1% of average load 0.330972 LDB: Average compute 0.012457 is 3.8% of average load 0.330972 LDB: TIME 99720.3 LOAD: AVG 0.330972 MAX 0.356158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99720.4 LOAD: AVG 0.330972 MAX 0.356158 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99720.4 LOAD: AVG 0.330972 MAX 0.350399 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99720.4 LDB: =============== DONE WITH MIGRATION ================ 99720.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48972500 285.153 77.7101 -158.488 77.7101 -428.466 363.03 -158.488 363.03 594.38 GPRESSURE: 48972500 320.515 173.862 -140.312 87.3312 -392.346 150.211 -77.2402 183.064 498.515 PRESSAVG: 48972500 85.9988 14.3988 -6.67794 14.3988 -56.5628 3.27306 -6.67794 3.27306 8.41146 GPRESSAVG: 48972500 85.9332 14.4482 -6.4261 16.7981 -56.5106 3.14017 -8.55367 3.36666 8.89495 TIMING: 48972500 CPU: 99721.7, 0.00966247/step Wall: 99721.7, 0.00966247/step, 2.75783 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48972500 1911.3495 10468.1600 6893.0123 84.4913 -81297.8632 625.6920 0.0000 0.0000 24541.6634 -36773.4947 311.8787 -61315.1581 -36591.8399 311.0436 150.3558 142.2281 350299.9943 12.6158 12.7725 PRESSURE: 48973000 52.7002 193.781 11.1404 193.781 -542.338 433.728 11.1404 433.728 -71.2987 GPRESSURE: 48973000 116.605 33.4749 96.9647 328.537 -523.192 380.679 58.1314 365.815 -154.217 PRESSAVG: 48973000 54.8336 11.8676 35.5554 11.8676 17.6401 43.2354 35.5554 43.2354 -1.04372 GPRESSAVG: 48973000 56.744 10.1108 33.9409 14.6068 17.4292 43.4455 36.4979 43.3296 -0.443324 TIMING: 48973000 CPU: 99726.5, 0.00973725/step Wall: 99726.5, 0.00973725/step, 2.77782 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48973000 1938.8791 10436.2561 6905.7330 73.6829 -81529.2272 769.5142 0.0000 0.0000 24539.6374 -36865.5245 311.8529 -61405.1619 -36682.8268 311.1946 -186.9789 -186.9346 349691.9169 23.8100 24.5766 PRESSURE: 48973500 165.17 153.428 36.4322 153.428 -81.6784 40.6465 36.4322 40.6465 -410.373 GPRESSURE: 48973500 139.935 64.5048 70.7905 100.613 -56.9567 -67.7987 151.501 -33.3215 -329.715 PRESSAVG: 48973500 29.3189 11.4059 5.82662 11.4059 -33.6422 71.7292 5.82662 71.7292 4.57871 GPRESSAVG: 48973500 26.6209 11.8028 6.52071 10.7995 -32.1677 71.7883 4.36332 71.701 4.66159 TIMING: 48973500 CPU: 99731.4, 0.00974552/step Wall: 99731.4, 0.00974552/step, 2.77883 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48973500 1935.4983 10452.3954 6899.2256 86.1209 -81499.5621 606.3722 0.0000 0.0000 24654.3084 -36865.6413 313.3102 -61519.9497 -36683.1390 311.5876 -108.9603 -82.2454 350845.0359 0.0851 -0.2951 LDB: ============= START OF LOAD BALANCING ============== 99735.5 LDB: ============== END OF LOAD BALANCING =============== 99735.5 LDB: =============== DONE WITH MIGRATION ================ 99735.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99735.9 LDB: Largest compute 2515 load 0.042809 is 13.0% of average load 0.329683 LDB: Average compute 0.012439 is 3.8% of average load 0.329683 LDB: TIME 99735.9 LOAD: AVG 0.329683 MAX 0.352498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99735.9 LOAD: AVG 0.329683 MAX 0.352498 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99735.9 LOAD: AVG 0.329683 MAX 0.348535 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99735.9 LDB: =============== DONE WITH MIGRATION ================ 99735.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48974000 -587.767 -425.728 98.45 -425.728 -434.565 -352.237 98.45 -352.237 -431.666 GPRESSURE: 48974000 -579.182 -353.589 44.1134 -534.906 -358.457 -244.887 113.989 -280.292 -458.822 PRESSAVG: 48974000 -38.4574 -12.6096 -19.1404 -12.6096 31.3243 120.282 -19.1404 120.282 6.71462 GPRESSAVG: 48974000 -38.4956 -14.1029 -19.8032 -11.3958 29.58 120.856 -18.8259 118.503 6.90375 TIMING: 48974000 CPU: 99736.2, 0.00964727/step Wall: 99736.2, 0.00964727/step, 2.74947 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48974000 1883.7726 10334.7801 6879.5091 86.2498 -81536.4243 708.4091 0.0000 0.0000 24349.1808 -37294.5229 309.4326 -61643.7036 -37110.2801 311.0789 -484.6660 -465.4867 351575.6433 -0.1395 -0.6706 PRESSURE: 48974500 -258.643 137.367 -185.425 137.367 -299.121 195.447 -185.425 195.447 -839.835 GPRESSURE: 48974500 -377.148 251.927 -234.095 218.334 -238.039 240.59 -126.689 159.906 -707.907 PRESSAVG: 48974500 -45.808 -36.0444 10.8851 -36.0444 65.263 63.7251 10.8851 63.7251 -4.13744 GPRESSAVG: 48974500 -44.2285 -37.962 9.1418 -34.7638 64.861 63.3541 10.0176 63.9974 -2.29282 TIMING: 48974500 CPU: 99741.1, 0.00972259/step Wall: 99741.1, 0.00972259/step, 2.76959 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48974500 1943.8641 10482.2448 6869.5734 84.3206 -81323.9584 442.4016 0.0000 0.0000 24294.4054 -37207.1484 308.7365 -61501.5538 -37024.0475 309.5714 -465.8661 -441.0314 349141.9980 5.1059 6.1132 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 -275.738 -303.909 -300.729 -303.909 -507.487 60.1507 -300.729 60.1507 -139.852 GPRESSURE: 48975000 -211.359 -349.655 -427.477 -255.444 -484.523 -76.6442 -292.552 159.084 -137.195 PRESSAVG: 48975000 -50.8252 6.14258 23.3918 6.14258 68.7551 34.6489 23.3918 34.6489 34.4701 GPRESSAVG: 48975000 -50.6225 7.40978 22.5506 5.58198 69.0354 34.7141 22.6732 32.0753 33.1529 TIMING: 48975000 CPU: 99745.9, 0.00968974/step Wall: 99745.9, 0.00968974/step, 2.75888 hours remaining, 3952.394531 MB of memory 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 1921.8253 10297.8624 6879.3784 87.1480 -81475.0415 538.3573 0.0000 0.0000 24274.6874 -37475.7827 308.4859 -61750.4701 -37300.1831 309.0905 -307.6923 -277.6921 350461.7278 17.4667 17.1886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48975000 LDB: ============= START OF LOAD BALANCING ============== 99751 LDB: ============== END OF LOAD BALANCING =============== 99751 LDB: =============== DONE WITH MIGRATION ================ 99751 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99751.4 LDB: Largest compute 2528 load 0.043162 is 13.0% of average load 0.331102 LDB: Average compute 0.012448 is 3.8% of average load 0.331102 LDB: TIME 99751.4 LOAD: AVG 0.331102 MAX 0.360105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99751.4 LOAD: AVG 0.331102 MAX 0.360105 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99751.4 LOAD: AVG 0.331102 MAX 0.350022 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99751.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99751.4 PRESSURE: 48975500 76.712 184.642 -87.7322 184.642 128.16 -99.1448 -87.7322 -99.1448 636.587 GPRESSURE: 48975500 162.543 65.9665 -78.8342 138.857 224.613 -111.744 -150.255 121.166 595.012 PRESSAVG: 48975500 -36.1216 54.4733 13.1954 54.4733 3.97512 26.7886 13.1954 26.7886 -28.8042 GPRESSAVG: 48975500 -34.6079 54.839 16.3831 54.8572 5.72831 27.0468 12.0138 27.7381 -29.8857 TIMING: 48975500 CPU: 99750.8, 0.00970224/step Wall: 99750.8, 0.00970225/step, 2.7611 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48975500 1896.7257 10331.6542 6852.8797 90.7957 -81321.3501 753.6385 0.0000 0.0000 24437.8305 -36957.8259 310.5591 -61395.6563 -36780.3643 309.5934 280.4863 327.3896 350662.3707 -20.3169 -19.5884 PRESSURE: 48976000 -393.906 -356.518 15.3905 -356.518 -79.4808 103.062 15.3905 103.062 -345.584 GPRESSURE: 48976000 -397.992 -280.53 -43.1759 -123.553 -93.5009 239.507 40.1604 66.6228 -243.47 PRESSAVG: 48976000 6.0103 33.4439 -47.1366 33.4439 25.5675 4.37102 -47.1366 4.37102 19.5062 GPRESSAVG: 48976000 5.31084 33.5929 -46.1526 34.1841 24.6302 3.97862 -48.6804 3.30162 19.7892 TIMING: 48976000 CPU: 99755.6, 0.00966286/step Wall: 99755.6, 0.00966286/step, 2.74855 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48976000 1961.4779 10500.0208 6867.5276 92.5812 -81586.1710 539.3950 0.0000 0.0000 24372.5786 -37252.5898 309.7299 -61625.1684 -37065.2497 309.9797 -272.9902 -244.9875 349593.8395 17.0280 16.5767 PRESSURE: 48976500 156.286 34.1198 -27.2062 34.1198 164.151 263.423 -27.2062 263.423 82.6503 GPRESSURE: 48976500 164.64 -48.0582 -32.2075 -193.394 182.518 260.597 8.62359 134.868 118.432 PRESSAVG: 48976500 28.5859 -46.3872 -5.07065 -46.3872 72.9315 43.3273 -5.07065 43.3273 16.1899 GPRESSAVG: 48976500 28.0909 -44.8688 -7.01962 -47.3124 70.8073 43.5745 -3.44435 43.6416 16.8788 TIMING: 48976500 CPU: 99760.5, 0.00973461/step Wall: 99760.5, 0.00973461/step, 2.7676 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48976500 1908.1150 10632.5419 6775.2736 91.9824 -81630.3761 546.9027 0.0000 0.0000 24242.8054 -37432.7551 308.0807 -61675.5605 -37270.1576 309.5498 134.3622 155.1968 348711.7252 39.2358 38.5923 LDB: ============= START OF LOAD BALANCING ============== 99766.6 LDB: ============== END OF LOAD BALANCING =============== 99766.6 LDB: =============== DONE WITH MIGRATION ================ 99766.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99767 LDB: Largest compute 2606 load 0.043446 is 13.1% of average load 0.330495 LDB: Average compute 0.012481 is 3.8% of average load 0.330495 LDB: TIME 99767 LOAD: AVG 0.330495 MAX 0.362231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99767 LOAD: AVG 0.330495 MAX 0.362231 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99767 LOAD: AVG 0.330495 MAX 0.349767 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99767 LDB: =============== DONE WITH MIGRATION ================ 99767 Info: useSync: 1 useProxySync: 0 PRESSURE: 48977000 242.347 157.087 371.742 157.087 -118.326 51.1436 371.742 51.1436 -295.759 GPRESSURE: 48977000 284.687 85.1578 423.993 269.907 -263.828 66.5781 222.699 125.763 -194.755 PRESSAVG: 48977000 -0.25587 -60.9086 -44.1799 -60.9086 -8.64115 15.5498 -44.1799 15.5498 1.96948 GPRESSAVG: 48977000 -2.57834 -61.6108 -42.6215 -60.3155 -7.60361 16.125 -44.0026 15.4634 3.52371 TIMING: 48977000 CPU: 99765.4, 0.00986417/step Wall: 99765.4, 0.00986417/step, 2.80307 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48977000 1923.5650 10482.7080 6859.1592 86.3269 -81428.8543 617.5867 0.0000 0.0000 24281.3557 -37178.1527 308.5706 -61459.5084 -37004.0416 309.2295 -57.2461 -57.9652 350423.7482 -2.3092 -2.2194 PRESSURE: 48977500 133.105 104.995 -43.3135 104.995 -363.028 -211.963 -43.3135 -211.963 -436.793 GPRESSURE: 48977500 193.442 97.0032 -1.68587 -160.442 -328.398 -282.252 160.028 -228.594 -471.694 PRESSAVG: 48977500 -48.2377 -78.8292 -6.32892 -78.8292 11.6777 -31.3706 -6.32892 -31.3706 -7.83018 GPRESSAVG: 48977500 -48.2132 -78.6683 -7.4704 -78.2468 12.2144 -31.876 -6.88228 -32.2992 -8.12825 TIMING: 48977500 CPU: 99770.3, 0.00971128/step Wall: 99770.3, 0.00971129/step, 2.75828 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48977500 1990.2293 10388.8574 6890.8985 92.1266 -81581.4918 623.1143 0.0000 0.0000 24410.2990 -37185.9667 310.2093 -61596.2657 -36997.2347 309.7727 -222.2389 -202.2167 349990.3322 -14.7967 -14.7090 PRESSURE: 48978000 -393.246 220.273 148.045 220.273 -564.9 -32.3083 148.045 -32.3083 479.096 GPRESSURE: 48978000 -268.05 232.539 27.7063 210.717 -658.432 -45.8796 195.411 116.805 486.291 PRESSAVG: 48978000 -42.7438 -1.80914 13.8058 -1.80914 29.5825 -49.4211 13.8058 -49.4211 -1.57371 GPRESSAVG: 48978000 -40.6083 -1.48087 14.3684 -2.07733 30.5504 -48.5332 15.2973 -48.2071 -2.71567 TIMING: 48978000 CPU: 99775.1, 0.009696/step Wall: 99775.1, 0.009696/step, 2.75259 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48978000 1856.1114 10517.3900 6943.2218 89.9797 -81240.8767 506.4242 0.0000 0.0000 24408.4189 -36919.3308 310.1854 -61327.7497 -36741.1011 309.7788 -159.6832 -146.7300 351755.0192 -4.9117 -4.2579 PRESSURE: 48978500 210.458 -141.252 -110.198 -141.252 15.233 -162.181 -110.198 -162.181 277.267 GPRESSURE: 48978500 192.277 -222.719 19.5561 -364.61 164.449 -207.653 -6.74078 -115.869 246.368 PRESSAVG: 48978500 24.7172 -29.8073 17.025 -29.8073 13.245 -59.1894 17.025 -59.1894 3.95977 GPRESSAVG: 48978500 23.7679 -29.5924 14.6752 -28.3015 15.1533 -58.4834 18.9111 -60.6499 4.12392 TIMING: 48978500 CPU: 99780, 0.00975213/step Wall: 99780, 0.00975213/step, 2.76717 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48978500 1870.0306 10486.8128 6924.2137 100.4778 -81384.5715 787.0915 0.0000 0.0000 24448.8187 -36767.1263 310.6988 -61215.9450 -36588.6309 309.6457 167.6527 201.0315 351115.7388 13.9740 14.3484 LDB: ============= START OF LOAD BALANCING ============== 99782.2 LDB: ============== END OF LOAD BALANCING =============== 99782.2 LDB: =============== DONE WITH MIGRATION ================ 99782.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99782.6 LDB: Largest compute 2528 load 0.045198 is 13.7% of average load 0.328835 LDB: Average compute 0.012410 is 3.8% of average load 0.328835 LDB: TIME 99782.6 LOAD: AVG 0.328835 MAX 0.352898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99782.6 LOAD: AVG 0.328835 MAX 0.352898 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99782.6 LOAD: AVG 0.328835 MAX 0.346617 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99782.6 LDB: =============== DONE WITH MIGRATION ================ 99782.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48979000 -179.096 -243.486 -74.3795 -243.486 5.33856 -106.774 -74.3795 -106.774 112.275 GPRESSURE: 48979000 -162.422 -173.346 -102.868 -271.285 42.4516 -221.866 -89.5732 -91.0715 104.75 PRESSAVG: 48979000 -30.5928 -40.3774 5.90781 -40.3774 70.4633 7.21617 5.90781 7.21617 -22.9583 GPRESSAVG: 48979000 -29.9369 -41.5116 4.23666 -40.7272 68.5956 5.42353 6.00451 4.58903 -22.5655 TIMING: 48979000 CPU: 99784.8, 0.00969457/step Wall: 99784.8, 0.00969457/step, 2.74949 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48979000 1890.7293 10313.3066 6868.0194 94.0002 -80940.4403 317.2695 0.0000 0.0000 24455.8134 -37001.3020 310.7877 -61457.1153 -36821.8792 310.5970 -20.4941 -5.0737 350467.9369 5.6374 5.3644 PRESSURE: 48979500 348.151 -170.341 307.83 -170.341 320.804 50.8636 307.83 50.8636 675.244 GPRESSURE: 48979500 412.119 -288.961 276.024 -131.037 321.403 52.8231 95.4939 14.1818 708.689 PRESSAVG: 48979500 -45.7671 -60.7887 -41.9546 -60.7887 31.6968 7.66549 -41.9546 7.66549 15.0186 GPRESSAVG: 48979500 -46.565 -61.2726 -42.0817 -59.8752 31.3957 9.58509 -41.755 7.88219 15.4487 TIMING: 48979500 CPU: 99789.7, 0.00964355/step Wall: 99789.7, 0.00964355/step, 2.73368 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48979500 1848.7411 10415.0799 6841.3787 102.1382 -81238.4380 769.3458 0.0000 0.0000 24384.5030 -36877.2513 309.8814 -61261.7543 -36700.4065 310.1132 448.0663 480.7369 350899.2368 0.3161 0.0931 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 -477.839 331.862 257.359 331.862 -800.329 55.6673 257.359 55.6673 -707.707 GPRESSURE: 48980000 -592.222 489.966 111.357 89.6868 -736.342 -78.2663 111.657 -143.333 -667.808 PRESSAVG: 48980000 13.7242 72.3694 -10.13 72.3694 34.8337 82.8802 -10.13 82.8802 19.6512 GPRESSAVG: 48980000 14.4887 72.1799 -10.9004 73.2576 34.5488 81.8418 -10.9515 83.6325 19.2576 TIMING: 48980000 CPU: 99794.5, 0.00973809/step Wall: 99794.5, 0.00973809/step, 2.75913 hours remaining, 3952.394531 MB of memory 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 1891.7954 10576.2698 6852.0202 94.0310 -80899.6472 243.9954 0.0000 0.0000 24501.4545 -36740.0809 311.3677 -61241.5354 -36570.1450 311.1161 -661.9584 -665.4574 351111.8383 22.7364 22.7650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48980000 LDB: ============= START OF LOAD BALANCING ============== 99797.7 LDB: ============== END OF LOAD BALANCING =============== 99797.7 LDB: =============== DONE WITH MIGRATION ================ 99797.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99798.1 LDB: Largest compute 130 load 0.043850 is 13.3% of average load 0.329432 LDB: Average compute 0.012392 is 3.8% of average load 0.329432 LDB: TIME 99798.1 LOAD: AVG 0.329432 MAX 0.357042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99798.1 LOAD: AVG 0.329432 MAX 0.357042 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99798.1 LOAD: AVG 0.329432 MAX 0.348867 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99798.1 LDB: =============== DONE WITH MIGRATION ================ 99798.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48980500 -55.3168 728.253 -174.787 728.253 -133.052 -233.87 -174.787 -233.87 -241.209 GPRESSURE: 48980500 -85.9194 616.249 -131.197 632.617 17.0382 -303.805 28.0504 -315.772 -327.847 PRESSAVG: 48980500 -15.8135 22.5589 -118.618 22.5589 -10.384 12.6439 -118.618 12.6439 23.3912 GPRESSAVG: 48980500 -15.1663 21.2562 -120.062 22.1341 -12.0359 10.9117 -116.446 9.13016 21.8735 TIMING: 48980500 CPU: 99799.4, 0.00971813/step Wall: 99799.4, 0.00971813/step, 2.75212 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48980500 1942.7901 10468.6010 6886.4133 98.4923 -81236.3616 702.3537 0.0000 0.0000 24205.2117 -36932.4995 307.6030 -61137.7113 -36757.0747 310.6281 -143.1926 -132.2428 350681.7891 -0.9354 -1.7762 PRESSURE: 48981000 -81.513 -78.1579 -144.22 -78.1579 -330.724 14.3918 -144.22 14.3918 -716.519 GPRESSURE: 48981000 -58.415 37.4464 -5.6908 -201.315 -350.832 13.3211 38.896 131.392 -706.186 PRESSAVG: 48981000 21.9663 11.3717 7.93396 11.3717 -61.95 -1.00284 7.93396 -1.00284 -2.30159 GPRESSAVG: 48981000 21.8443 11.7 8.41759 12.4427 -61.7045 -1.66402 5.94777 -0.287912 -1.23514 TIMING: 48981000 CPU: 99804.2, 0.00963066/step Wall: 99804.2, 0.00963066/step, 2.72601 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48981000 1909.8395 10444.4568 6865.8151 93.3088 -81259.8918 619.8417 0.0000 0.0000 24537.8887 -36788.7412 311.8307 -61326.6299 -36611.4640 310.2516 -376.2520 -371.8110 352375.8392 -14.0951 -13.6985 PRESSURE: 48981500 -212.806 505.606 171.585 505.606 -130.381 228.301 171.585 228.301 356.021 GPRESSURE: 48981500 -278.156 341.674 105.018 617.725 170.266 245.805 139.394 50.8772 244.35 PRESSAVG: 48981500 63.1782 -14.1987 -1.51398 -14.1987 -39.2625 -58.812 -1.51398 -58.812 28.2634 GPRESSAVG: 48981500 63.8533 -14.2083 -0.870113 -15.9079 -39.0572 -57.9601 -1.68673 -59.5315 28.1197 TIMING: 48981500 CPU: 99809.1, 0.00971204/step Wall: 99809.1, 0.00971205/step, 2.7477 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48981500 1936.9840 10281.2511 6824.5755 99.9460 -81358.7423 643.8635 0.0000 0.0000 24477.8563 -37094.2659 311.0678 -61572.1222 -36916.9950 310.7311 4.2781 45.4863 350761.9583 17.3930 17.6386 LDB: ============= START OF LOAD BALANCING ============== 99813.2 LDB: ============== END OF LOAD BALANCING =============== 99813.2 LDB: =============== DONE WITH MIGRATION ================ 99813.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99813.6 LDB: Largest compute 139 load 0.043059 is 13.1% of average load 0.329271 LDB: Average compute 0.012407 is 3.8% of average load 0.329271 LDB: TIME 99813.6 LOAD: AVG 0.329271 MAX 0.361107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99813.6 LOAD: AVG 0.329271 MAX 0.361107 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99813.6 LOAD: AVG 0.329271 MAX 0.347435 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99813.6 LDB: =============== DONE WITH MIGRATION ================ 99813.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48982000 107.426 -110.854 -230.195 -110.854 -174.427 142.059 -230.195 142.059 -301.253 GPRESSURE: 48982000 102.173 -363.775 -27.061 -35.6792 -67.5893 114.294 -306.85 228.328 -394.028 PRESSAVG: 48982000 -14.5914 33.4535 -21.6276 33.4535 75.2627 -53.3411 -21.6276 -53.3411 -5.4142 GPRESSAVG: 48982000 -13.9861 33.8454 -23.2445 33.3532 74.0974 -55.7871 -20.9967 -50.3956 -8.15383 TIMING: 48982000 CPU: 99813.9, 0.00977542/step Wall: 99813.9, 0.00977542/step, 2.76427 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48982000 1896.2453 10439.4692 6831.0388 92.8668 -81382.9000 492.2285 0.0000 0.0000 24493.5848 -37137.4665 311.2677 -61631.0513 -36955.8119 309.4710 -122.7514 -119.8146 350586.8284 18.4190 17.3192 PRESSURE: 48982500 -433.176 -2.86701 33.9438 -2.86701 83.0755 177.363 33.9438 177.363 -416.12 GPRESSURE: 48982500 -338.159 -70.1709 96.2512 -11.9266 -22.4066 124.383 -56.314 134.954 -345.627 PRESSAVG: 48982500 -84.5203 32.9206 19.0995 32.9206 56.2522 31.5116 19.0995 31.5116 -0.922919 GPRESSAVG: 48982500 -83.6947 33.6603 20.3488 32.9849 54.7417 33.0053 20.728 30.3104 -0.325819 TIMING: 48982500 CPU: 99818.8, 0.00969101/step Wall: 99818.8, 0.00969101/step, 2.73906 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48982500 1909.6183 10350.0983 6823.1478 79.1191 -81406.9220 560.9480 0.0000 0.0000 24359.6791 -37324.3115 309.5660 -61683.9906 -37148.7525 308.3331 -255.4071 -235.3976 351270.5175 -9.7303 -9.7596 PRESSURE: 48983000 153.735 -280.743 15.5769 -280.743 -5.95516 37.4885 15.5769 37.4885 -313.629 GPRESSURE: 48983000 233.843 -170.887 -87.4531 -379.824 -82.4205 -80.9255 153.715 22.1711 -280.242 PRESSAVG: 48983000 -0.741547 -6.64397 49.6877 -6.64397 -37.1919 -9.0068 49.6877 -9.0068 -20.7414 GPRESSAVG: 48983000 -1.63602 -5.43477 48.9312 -6.25243 -36.4159 -10.1798 49.8547 -10.2957 -20.7657 TIMING: 48983000 CPU: 99823.6, 0.00969916/step Wall: 99823.6, 0.00969916/step, 2.74001 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48983000 1910.6660 10515.3491 6848.8384 92.3229 -81372.4360 692.3872 0.0000 0.0000 24436.5874 -36876.2849 310.5433 -61312.8723 -36693.6920 310.7440 -55.2830 -42.9400 350937.9762 -19.5583 -19.6059 LDB: ============= START OF LOAD BALANCING ============== 99828.7 LDB: ============== END OF LOAD BALANCING =============== 99828.7 LDB: =============== DONE WITH MIGRATION ================ 99828.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99829.1 LDB: Largest compute 2528 load 0.044904 is 13.6% of average load 0.329566 LDB: Average compute 0.012394 is 3.8% of average load 0.329566 LDB: TIME 99829.1 LOAD: AVG 0.329566 MAX 0.35512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99829.1 LOAD: AVG 0.329566 MAX 0.35512 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99829.1 LOAD: AVG 0.329566 MAX 0.348774 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99829.1 LDB: =============== DONE WITH MIGRATION ================ 99829.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48983500 107.156 101.037 -109.474 101.037 82.5394 -24.0681 -109.474 -24.0681 135.894 GPRESSURE: 48983500 153.82 176.977 21.9487 -124.428 22.8651 7.14458 -113.901 -96.5991 142.885 PRESSAVG: 48983500 -20.6846 23.3257 9.72017 23.3257 32.0905 10.873 9.72017 10.873 -4.20018 GPRESSAVG: 48983500 -20.6905 22.0757 10.5595 24.9081 33.161 11.032 11.2227 12.0281 -3.57477 TIMING: 48983500 CPU: 99828.5, 0.00972003/step Wall: 99828.5, 0.00972003/step, 2.74456 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48983500 1959.2763 10429.5522 6811.1645 83.1171 -81360.1029 714.2325 0.0000 0.0000 24621.1550 -36741.6054 312.8888 -61362.7604 -36557.9722 311.6758 108.5300 106.5232 350877.8186 2.4019 2.9652 PRESSURE: 48984000 -957.139 141.478 27.831 141.478 -725.43 -36.7653 27.831 -36.7653 -246.365 GPRESSURE: 48984000 -991.958 234.238 69.8284 -59.9161 -683.834 -59.4102 36.4609 -58.7342 -268.608 PRESSAVG: 48984000 46.7026 -26.9381 30.5917 -26.9381 -3.7724 2.47899 30.5917 2.47899 0.00849903 GPRESSAVG: 48984000 47.2364 -24.9617 29.7306 -29.9342 -3.88316 1.92613 31.9 3.20624 -0.934726 TIMING: 48984000 CPU: 99833.4, 0.0097322/step Wall: 99833.4, 0.0097322/step, 2.74664 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48984000 1896.9365 10505.1370 6874.3756 78.0907 -80893.3516 366.5443 0.0000 0.0000 24394.6565 -36777.6110 310.0105 -61172.2675 -36597.2972 312.2321 -642.9782 -648.1335 351564.4034 14.3129 14.1395 PRESSURE: 48984500 -707.968 233.164 -217.281 233.164 -548.605 -94.8579 -217.281 -94.8579 -124.807 GPRESSURE: 48984500 -613.57 252.755 39.9051 114.463 -503.582 -159.442 -490.527 -195.433 -193.889 PRESSAVG: 48984500 -87.1779 33.1511 -9.0847 33.1511 60.0916 33.8061 -9.0847 33.8061 -9.86191 GPRESSAVG: 48984500 -86.5163 33.6554 -9.09967 35.0003 61.548 35.9066 -9.61036 35.1078 -10.8318 TIMING: 48984500 CPU: 99838.2, 0.00971395/step Wall: 99838.2, 0.00971395/step, 2.74014 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48984500 1943.8563 10322.0646 6828.6061 87.6876 -81319.4909 604.8057 0.0000 0.0000 24512.2055 -37020.2652 311.5043 -61532.4706 -36835.6047 310.4967 -460.4599 -437.0139 351609.0671 -12.3161 -11.9334 LDB: ============= START OF LOAD BALANCING ============== 99844.3 LDB: ============== END OF LOAD BALANCING =============== 99844.3 LDB: =============== DONE WITH MIGRATION ================ 99844.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99844.7 LDB: Largest compute 2528 load 0.045034 is 13.6% of average load 0.330253 LDB: Average compute 0.012412 is 3.8% of average load 0.330253 LDB: TIME 99844.7 LOAD: AVG 0.330253 MAX 0.356412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99844.7 LOAD: AVG 0.330253 MAX 0.356412 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99844.7 LOAD: AVG 0.330253 MAX 0.349876 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99844.7 LDB: =============== DONE WITH MIGRATION ================ 99844.7 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 -1.95034 -73.1719 331.637 -73.1719 -307.26 99.059 331.637 99.059 -508.985 GPRESSURE: 48985000 -5.01487 -148.78 284.79 -153.335 -305.047 114.032 306.084 183.91 -474.538 PRESSAVG: 48985000 1.31705 31.5566 -11.1626 31.5566 49.4796 -28.3131 -11.1626 -28.3131 -14.3035 GPRESSAVG: 48985000 0.520968 30.1658 -11.1253 30.683 49.6715 -27.3999 -12.5295 -27.8705 -14.9461 TIMING: 48985000 CPU: 99843.1, 0.00970471/step Wall: 99843.1, 0.00970471/step, 2.73619 hours remaining, 3952.394531 MB of memory 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 1943.3959 10458.1024 6843.7859 91.9717 -81408.6009 571.7074 0.0000 0.0000 24279.2105 -37220.4271 308.5434 -61499.6376 -37040.8229 309.8028 -272.7320 -261.5333 351183.6629 12.1644 11.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48985000 PRESSURE: 48985500 -234.199 173.854 -14.8324 173.854 -373.181 -276.846 -14.8324 -276.846 -80.0835 GPRESSURE: 48985500 -464.573 -130.545 -17.1984 143.278 -205.364 -113.687 -91.9395 -327.764 24.2784 PRESSAVG: 48985500 -51.1523 13.8504 -30.8132 13.8504 80.6333 40.6037 -30.8132 40.6037 -15.3718 GPRESSAVG: 48985500 -49.0528 15.1003 -30.7856 14.6728 79.6503 40.3811 -31.5646 41.9509 -15.2452 TIMING: 48985500 CPU: 99848, 0.00975311/step Wall: 99848, 0.00975311/step, 2.74848 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48985500 1949.8593 10450.4000 6877.3456 93.5915 -81302.9306 492.9742 0.0000 0.0000 24284.5039 -37154.2561 308.6106 -61438.7599 -36962.8423 309.4221 -229.1545 -215.2198 351007.1822 4.7031 5.1174 PRESSURE: 48986000 144.085 210.74 -353.998 210.74 -317.924 -22.3609 -353.998 -22.3609 -314.487 GPRESSURE: 48986000 248.854 357.407 -150.906 223.027 -432.375 32.9464 -258.312 33.447 -242.991 PRESSAVG: 48986000 -78.7749 26.7529 -121.684 26.7529 24.9022 -25.099 -121.684 -25.099 24.0206 GPRESSAVG: 48986000 -80.8451 28.4699 -123.241 26.5152 24.4696 -26.6819 -119.734 -23.4632 23.2065 TIMING: 48986000 CPU: 99852.8, 0.009789/step Wall: 99852.8, 0.009789/step, 2.75724 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48986000 1923.6432 10623.9600 6824.5544 105.7893 -81552.6881 572.5748 0.0000 0.0000 24287.0210 -37215.1453 308.6426 -61502.1663 -37039.2941 308.9946 -162.7754 -142.1704 350878.6558 -9.9507 -11.0563 PRESSURE: 48986500 28.5791 -457.115 83.6045 -457.115 395.829 -89.756 83.6045 -89.756 287.786 GPRESSURE: 48986500 190.163 -411.372 263.711 -219.294 232.681 -92.7665 -49.0881 -37.4901 291.31 PRESSAVG: 48986500 -37.8273 -16.3194 -48.3677 -16.3194 -24.6733 -31.9378 -48.3677 -31.9378 -4.89508 GPRESSAVG: 48986500 -36.2553 -17.4525 -50.65 -16.2309 -24.3229 -31.8546 -50.0205 -31.7288 -5.41223 TIMING: 48986500 CPU: 99857.7, 0.00978163/step Wall: 99857.7, 0.00978163/step, 2.7538 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48986500 1933.1265 10447.3061 6823.7288 88.9312 -81822.1711 917.9771 0.0000 0.0000 24476.5183 -37134.5831 311.0508 -61611.1014 -36959.2038 309.7240 237.3980 238.0513 349800.5932 -22.4652 -21.9968 LDB: ============= START OF LOAD BALANCING ============== 99859.9 LDB: ============== END OF LOAD BALANCING =============== 99859.9 LDB: =============== DONE WITH MIGRATION ================ 99859.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99860.3 LDB: Largest compute 2614 load 0.043050 is 13.1% of average load 0.329436 LDB: Average compute 0.012439 is 3.8% of average load 0.329436 LDB: TIME 99860.3 LOAD: AVG 0.329436 MAX 0.353242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99860.3 LOAD: AVG 0.329436 MAX 0.353242 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99860.3 LOAD: AVG 0.329436 MAX 0.348781 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99860.3 LDB: =============== DONE WITH MIGRATION ================ 99860.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48987000 -34.9384 -276.824 -135.715 -276.824 -686.847 -83.818 -135.715 -83.818 -428.712 GPRESSURE: 48987000 23.0362 -143.985 46.7449 -277.259 -708.334 7.74851 48.5565 -144.171 -375.265 PRESSAVG: 48987000 -17.5604 1.44899 -29.846 1.44899 -20.0701 6.64987 -29.846 6.64987 -6.14761 GPRESSAVG: 48987000 -18.2439 -0.319034 -28.372 2.93763 -19.1906 7.03459 -28.427 6.78723 -7.8747 TIMING: 48987000 CPU: 99862.7, 0.00985503/step Wall: 99862.7, 0.00985503/step, 2.77309 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48987000 1899.4205 10428.2215 6871.4971 92.1774 -81103.8206 289.7359 0.0000 0.0000 24373.3502 -37149.4181 309.7397 -61522.7683 -36964.0671 310.0624 -383.4993 -353.5208 351909.6671 -14.5927 -15.1031 PRESSURE: 48987500 -6.00954 58.4703 98.0913 58.4703 -194.259 -355.18 98.0913 -355.18 -138.868 GPRESSURE: 48987500 34.3238 14.9973 -107.435 157.989 -246.703 -459.816 26.7469 -119.284 -102.567 PRESSAVG: 48987500 -2.80075 51.772 -42.8271 51.772 11.4002 13.8968 -42.8271 13.8968 -18.954 GPRESSAVG: 48987500 -2.84308 48.9528 -43.5402 53.9775 11.3084 13.5827 -42.3311 12.1329 -18.2982 TIMING: 48987500 CPU: 99867.5, 0.00976104/step Wall: 99867.5, 0.00976104/step, 2.74529 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48987500 1884.3257 10475.8246 6897.5808 99.2279 -81374.1844 649.9905 0.0000 0.0000 24604.4337 -36762.8013 312.6763 -61367.2349 -36592.6287 310.6104 -113.0456 -104.9820 350556.3592 -3.4515 -3.2776 PRESSURE: 48988000 158.702 515.816 -498.542 515.816 58.924 269.309 -498.542 269.309 -239.349 GPRESSURE: 48988000 101.56 513.493 -398.481 265.307 85.8514 268.058 -407.608 81.1157 -162.874 PRESSAVG: 48988000 42.0099 27.0957 -57.9384 27.0957 51.36 18.8979 -57.9384 18.8979 15.4397 GPRESSAVG: 48988000 43.6048 25.7259 -58.4338 25.8725 51.9873 19.9499 -56.8536 16.6382 15.5681 TIMING: 48988000 CPU: 99872.4, 0.00977472/step Wall: 99872.4, 0.00977472/step, 2.74778 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48988000 1901.7360 10464.0521 6819.7864 92.1716 -81390.2477 668.5330 0.0000 0.0000 24481.9266 -36962.0419 311.1195 -61443.9686 -36782.6313 311.1000 -7.2410 8.1790 350765.0596 36.2698 37.0534 LDB: ============= START OF LOAD BALANCING ============== 99875.6 LDB: ============== END OF LOAD BALANCING =============== 99875.6 LDB: =============== DONE WITH MIGRATION ================ 99875.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99876 LDB: Largest compute 130 load 0.045814 is 13.9% of average load 0.330630 LDB: Average compute 0.012424 is 3.8% of average load 0.330630 LDB: TIME 99876 LOAD: AVG 0.33063 MAX 0.360956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99876 LOAD: AVG 0.33063 MAX 0.360956 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99876 LOAD: AVG 0.33063 MAX 0.349287 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99876 LDB: =============== DONE WITH MIGRATION ================ 99876 Info: useSync: 1 useProxySync: 0 PRESSURE: 48988500 -137.862 220.781 -340.064 220.781 -347.787 -25.8565 -340.064 -25.8565 358.27 GPRESSURE: 48988500 -101.743 179.414 -331.225 310.949 -216.83 78.3624 -326.005 -108.711 266.153 PRESSAVG: 48988500 5.22776 40.2641 -57.9615 40.2641 7.55343 56.2126 -57.9615 56.2126 23.8492 GPRESSAVG: 48988500 4.67827 40.804 -57.2792 40.8095 10.9315 56.5635 -58.1489 57.7755 21.59 TIMING: 48988500 CPU: 99877.3, 0.00977569/step Wall: 99877.3, 0.0097757/step, 2.7467 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48988500 1926.0949 10529.1450 6823.4194 90.3110 -81514.1960 610.9425 0.0000 0.0000 24406.3649 -37127.9182 310.1593 -61534.2831 -36952.6479 309.9449 -42.4598 -17.4732 349403.8091 12.2101 12.3999 PRESSURE: 48989000 -296.197 59.0864 -28.1618 59.0864 -399.343 -35.9901 -28.1618 -35.9901 -28.7066 GPRESSURE: 48989000 -210.08 75.6666 -24.739 -109.878 -427.798 -45.8013 -102.643 -85.3909 -12.689 PRESSAVG: 48989000 -26.5044 40.1014 -19.6378 40.1014 -24.0103 -4.2448 -19.6378 -4.2448 7.54865 GPRESSAVG: 48989000 -26.9739 42.3014 -20.7053 38.984 -23.6205 -4.05906 -20.6765 -5.99036 7.48071 TIMING: 48989000 CPU: 99882.2, 0.00981601/step Wall: 99882.2, 0.00981601/step, 2.75666 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48989000 1866.8008 10516.3510 6846.2695 87.9787 -81601.5202 570.0706 0.0000 0.0000 24334.5902 -37379.4595 309.2471 -61714.0497 -37200.9965 309.8635 -241.4155 -216.8557 349798.1926 -14.3220 -14.3712 PRESSURE: 48989500 147.431 206.054 -309.462 206.054 412.105 91.5939 -309.462 91.5939 -208.276 GPRESSURE: 48989500 167.51 244.574 -261.404 140.899 473.774 238.397 -165.731 78.9866 -159.976 PRESSAVG: 48989500 44.8156 15.8297 -47.6803 15.8297 -43.1474 -48.5719 -47.6803 -48.5719 -7.33533 GPRESSAVG: 48989500 45.2676 16.8549 -46.3979 16.4484 -44.0251 -50.7299 -46.0844 -48.5003 -7.98321 TIMING: 48989500 CPU: 99887.1, 0.00981262/step Wall: 99887.1, 0.00981262/step, 2.75435 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48989500 1856.2894 10284.2778 6859.4275 81.6892 -81641.8253 774.8473 0.0000 0.0000 24357.2931 -37428.0011 309.5357 -61785.2942 -37247.1987 308.4009 117.0868 160.4362 350739.0991 -1.8890 -2.2469 LDB: ============= START OF LOAD BALANCING ============== 99891.3 LDB: ============== END OF LOAD BALANCING =============== 99891.3 LDB: =============== DONE WITH MIGRATION ================ 99891.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99891.7 LDB: Largest compute 2528 load 0.047317 is 14.3% of average load 0.330087 LDB: Average compute 0.012436 is 3.8% of average load 0.330087 LDB: TIME 99891.7 LOAD: AVG 0.330087 MAX 0.355988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99891.7 LOAD: AVG 0.330087 MAX 0.355988 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99891.7 LOAD: AVG 0.330087 MAX 0.349651 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99891.7 LDB: =============== DONE WITH MIGRATION ================ 99891.7 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 -152.484 -9.98779 -185.843 -9.98779 -113.068 381.908 -185.843 381.908 84.0214 GPRESSURE: 48990000 -266.846 -22.962 -157.119 14.688 9.36717 148.538 -236.311 548.589 123.149 PRESSAVG: 48990000 -0.841467 -34.1985 -1.32024 -34.1985 -0.554328 27.232 -1.32024 27.232 -14.6082 GPRESSAVG: 48990000 -1.56608 -33.9787 -1.54807 -34.903 -0.953885 24.2381 -0.429891 26.9518 -13.8251 TIMING: 48990000 CPU: 99892.1, 0.00984019/step Wall: 99892.1, 0.00984019/step, 2.76072 hours remaining, 3952.394531 MB of memory 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 1919.4968 10492.0438 6900.4641 89.6853 -81392.9768 493.3285 0.0000 0.0000 24446.2762 -37051.6821 310.6665 -61497.9583 -36865.0781 309.4518 -60.5104 -44.7766 350274.4603 -5.3347 -5.4484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48990000 PRESSURE: 48990500 -275.901 -129.772 272.962 -129.772 -151.663 -33.5445 272.962 -33.5445 -164.812 GPRESSURE: 48990500 -134.047 -90.6077 248.603 -120.249 -259.065 -203.178 308.593 108.675 -166.25 PRESSAVG: 48990500 -61.9126 -51.3073 -39.7504 -51.3073 60.6967 32.7509 -39.7504 32.7509 7.64389 GPRESSAVG: 48990500 -62.7545 -51.369 -39.1441 -49.7672 62.7759 30.6312 -41.4569 32.9941 8.41594 TIMING: 48990500 CPU: 99896.9, 0.00973111/step Wall: 99896.9, 0.00973111/step, 2.72877 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48990500 1868.0648 10584.5878 6865.3279 98.6994 -81213.2494 626.5232 0.0000 0.0000 24439.5370 -36730.5093 310.5808 -61170.0463 -36550.4207 310.7806 -197.4589 -186.4540 351715.5571 2.1427 2.8124 PRESSURE: 48991000 419.143 -218.437 107.235 -218.437 555.391 -185.576 107.235 -185.576 366.698 GPRESSURE: 48991000 442.741 -47.2722 112.14 -309.795 521.198 -206.362 142.578 -123.483 387.85 PRESSAVG: 48991000 15.8524 -47.2815 -54.5044 -47.2815 -36.2946 -22.732 -54.5044 -22.732 -5.70548 GPRESSAVG: 48991000 14.84 -47.0392 -55.7068 -50.4204 -36.5002 -22.1371 -54.2527 -23.6316 -4.22222 TIMING: 48991000 CPU: 99901.8, 0.0097248/step Wall: 99901.8, 0.0097248/step, 2.72565 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48991000 1932.2375 10367.4554 6892.1587 90.8736 -81637.8288 907.8860 0.0000 0.0000 24453.4165 -36993.8010 310.7572 -61447.2176 -36815.7928 310.1192 447.0774 450.5964 351510.2410 -8.7159 -8.6275 LDB: ============= START OF LOAD BALANCING ============== 99906.9 LDB: ============== END OF LOAD BALANCING =============== 99906.9 LDB: =============== DONE WITH MIGRATION ================ 99906.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99907.3 LDB: Largest compute 2607 load 0.046919 is 14.3% of average load 0.329057 LDB: Average compute 0.012374 is 3.8% of average load 0.329057 LDB: TIME 99907.3 LOAD: AVG 0.329057 MAX 0.35268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99907.3 LOAD: AVG 0.329057 MAX 0.35268 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99907.3 LOAD: AVG 0.329057 MAX 0.348404 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99907.3 LDB: =============== DONE WITH MIGRATION ================ 99907.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48991500 -136.241 387.461 55.8155 387.461 -320.009 -173.174 55.8155 -173.174 -313.683 GPRESSURE: 48991500 -102.004 367.693 -7.60452 320.723 -201.607 -207.093 67.9998 -102.633 -458.77 PRESSAVG: 48991500 14.5967 6.83504 12.6555 6.83504 -27.9876 6.07022 12.6555 6.07022 -12.543 GPRESSAVG: 48991500 14.9892 7.93447 12.8919 5.45992 -29.5242 6.26537 13.8942 5.99217 -14.8391 TIMING: 48991500 CPU: 99906.7, 0.00979249/step Wall: 99906.7, 0.00979249/step, 2.74326 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48991500 1913.9166 10455.6124 6892.9124 96.7912 -81521.5704 654.6635 0.0000 0.0000 24484.5818 -37023.0925 311.1533 -61507.6742 -36851.0568 309.9120 -256.6442 -254.1269 351277.5070 -8.6446 -9.7914 PRESSURE: 48992000 -330.985 -31.1504 -406.437 -31.1504 256.282 -173.795 -406.437 -173.795 88.8197 GPRESSURE: 48992000 -323.74 40.5322 -388.06 116.904 278.541 -60.297 -308.457 -95.0362 108.982 PRESSAVG: 48992000 -34.2323 35.884 35.7869 35.884 -22.4027 -36.838 35.7869 -36.838 -1.2303 GPRESSAVG: 48992000 -33.4692 35.603 35.9292 37.3342 -21.8026 -36.0817 35.0242 -37.7641 -1.31496 TIMING: 48992000 CPU: 99911.5, 0.00972653/step Wall: 99911.5, 0.00972653/step, 2.72343 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48992000 1886.2218 10404.9618 6866.9101 96.5231 -81649.7851 740.8583 0.0000 0.0000 24259.4555 -37394.8545 308.2923 -61654.3099 -37214.2737 309.3995 4.7055 21.2607 350620.5228 -19.2885 -18.8623 PRESSURE: 48992500 -499.166 -370.996 -76.9116 -370.996 -1017.2 -290.302 -76.9116 -290.302 -221.245 GPRESSURE: 48992500 -488.529 -222.472 19.898 -293.402 -933.674 -238.31 -211.622 -253.996 -223.631 PRESSAVG: 48992500 57.0432 -39.9437 -20.5569 -39.9437 -38.0956 4.51669 -20.5569 4.51669 -6.71677 GPRESSAVG: 48992500 58.4485 -39.5551 -19.5532 -39.982 -38.7849 5.57397 -20.9325 4.67274 -8.74606 TIMING: 48992500 CPU: 99916.5, 0.00987902/step Wall: 99916.5, 0.00987902/step, 2.76475 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48992500 1871.3907 10548.6463 6872.2244 86.5525 -81255.3433 311.0188 0.0000 0.0000 24448.0215 -37117.4891 310.6886 -61565.5106 -36943.8853 309.1012 -579.2035 -548.6114 351067.8308 4.0770 3.6392 LDB: ============= START OF LOAD BALANCING ============== 99922.5 LDB: ============== END OF LOAD BALANCING =============== 99922.5 LDB: =============== DONE WITH MIGRATION ================ 99922.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99922.9 LDB: Largest compute 2605 load 0.047965 is 14.6% of average load 0.328824 LDB: Average compute 0.012392 is 3.8% of average load 0.328824 LDB: TIME 99922.9 LOAD: AVG 0.328824 MAX 0.356311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99922.9 LOAD: AVG 0.328824 MAX 0.356311 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99922.9 LOAD: AVG 0.328824 MAX 0.348107 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99922.9 LDB: =============== DONE WITH MIGRATION ================ 99922.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48993000 92.3112 306.536 -139.711 306.536 87.7523 -78.4613 -139.711 -78.4613 -717.721 GPRESSURE: 48993000 72.6612 302.058 -145.227 274.104 88.6994 -137.031 -90.7667 -40.0173 -612.641 PRESSAVG: 48993000 -17.4367 16.8728 23.3197 16.8728 28.3569 62.0875 23.3197 62.0875 -5.29718 GPRESSAVG: 48993000 -19.9928 15.8324 22.8696 14.8798 28.2584 61.3367 22.2508 61.5194 -4.92586 TIMING: 48993000 CPU: 99921.3, 0.00971448/step Wall: 99921.3, 0.00971449/step, 2.71736 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48993000 1909.9037 10411.0005 6898.1161 86.9918 -81393.9609 605.9870 0.0000 0.0000 24439.8220 -37042.1398 310.5844 -61481.9618 -36857.8604 309.8199 -179.2192 -150.4269 350867.0592 1.8743 1.1132 PRESSURE: 48993500 -51.5541 100.263 -221.849 100.263 221.837 63.7408 -221.849 63.7408 207.055 GPRESSURE: 48993500 -57.6099 -99.7696 -229.418 214.45 234.258 82.9225 -266.449 115.388 298.139 PRESSAVG: 48993500 -2.94237 19.5879 -5.25144 19.5879 6.02195 81.5191 -5.25144 81.5191 30.6448 GPRESSAVG: 48993500 -5.67652 18.98 -6.65138 19.2981 6.83999 82.1058 -6.60758 82.5763 31.3136 TIMING: 48993500 CPU: 99926.2, 0.00977123/step Wall: 99926.2, 0.00977123/step, 2.73187 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48993500 1921.1391 10392.3383 6879.6750 100.8248 -81324.1107 493.4970 0.0000 0.0000 24449.0216 -37087.6149 310.7013 -61536.6365 -36912.1354 309.2693 125.7792 158.2623 351028.5388 11.2414 10.8257 PRESSURE: 48994000 -39.0815 226.645 72.8061 226.645 136.307 -89.8789 72.8061 -89.8789 -385.076 GPRESSURE: 48994000 -35.5224 273.201 212.004 234.458 33.1591 -22.4393 122.51 26.7426 -189.918 PRESSAVG: 48994000 34.9468 8.55104 -11.0927 8.55104 48.1733 -4.91598 -11.0927 -4.91598 12.3944 GPRESSAVG: 48994000 35.2726 7.61239 -12.0736 6.85461 47.6684 -4.92912 -9.55418 -3.07578 11.1291 TIMING: 48994000 CPU: 99931.1, 0.00980963/step Wall: 99931.1, 0.00980963/step, 2.74125 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48994000 1948.4987 10397.3639 6887.5360 95.9422 -81145.3012 411.7961 0.0000 0.0000 24381.8714 -37022.2929 309.8480 -61404.1643 -36854.6509 309.7299 -95.9503 -64.0937 349469.6120 31.8382 31.3567 PRESSURE: 48994500 -166.177 3.19711 -636.705 3.19711 47.452 -216.776 -636.705 -216.776 396.78 GPRESSURE: 48994500 -16.6865 139.316 -467.028 -179.631 12.0237 -224.87 -543.858 -255.351 330.039 PRESSAVG: 48994500 9.67195 58.0354 9.21744 58.0354 6.7662 -23.9829 9.21744 -23.9829 -7.9446 GPRESSAVG: 48994500 9.24312 61.6215 12.2368 57.2749 6.70822 -24.1611 8.88787 -22.8677 -9.0211 TIMING: 48994500 CPU: 99936, 0.00978134/step Wall: 99936, 0.00978134/step, 2.73198 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48994500 1881.9479 10487.2085 6897.7834 86.2128 -81241.2575 530.1402 0.0000 0.0000 24379.7682 -36978.1964 309.8213 -61357.9646 -36805.1822 310.7285 92.6851 108.4588 350110.8837 2.8312 2.3101 LDB: ============= START OF LOAD BALANCING ============== 99938.2 LDB: ============== END OF LOAD BALANCING =============== 99938.2 LDB: =============== DONE WITH MIGRATION ================ 99938.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99938.6 LDB: Largest compute 2528 load 0.045673 is 13.8% of average load 0.331439 LDB: Average compute 0.012455 is 3.8% of average load 0.331439 LDB: TIME 99938.6 LOAD: AVG 0.331439 MAX 0.359132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99938.6 LOAD: AVG 0.331439 MAX 0.359132 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99938.6 LOAD: AVG 0.331439 MAX 0.351068 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99938.6 LDB: =============== DONE WITH MIGRATION ================ 99938.6 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 -377.962 306.705 370.705 306.705 184.123 204.195 370.705 204.195 253.038 GPRESSURE: 48995000 -207.986 365.283 234.717 416.703 -14.303 107.805 221.789 295.47 385.752 PRESSAVG: 48995000 -32.9324 21.353 42.1222 21.353 31.4801 -15.326 42.1222 -15.326 5.86396 GPRESSAVG: 48995000 -30.3577 21.6425 41.3866 21.063 32.0828 -14.3518 43.2635 -14.7004 5.45333 TIMING: 48995000 CPU: 99941, 0.00986444/step Wall: 99941, 0.00986444/step, 2.75382 hours remaining, 3952.394531 MB of memory 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 1941.0874 10583.9522 6893.7135 94.2895 -81295.6653 605.9949 0.0000 0.0000 24389.0596 -36787.5682 309.9393 -61176.6278 -36608.6193 311.5795 19.7331 54.4875 351221.7763 1.4706 2.3928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48995000 PRESSURE: 48995500 -42.7369 -86.2642 78.0203 -86.2642 185.06 -88.3712 78.0203 -88.3712 -115.806 GPRESSURE: 48995500 106.619 -42.0413 112.194 -48.6915 105.135 -51.2375 -156.006 -180.305 -92.3692 PRESSAVG: 48995500 -27.5581 -1.57484 57.4565 -1.57484 -19.1735 -4.052 57.4565 -4.052 -8.85045 GPRESSAVG: 48995500 -26.8469 -1.18193 58.1181 -0.861266 -20.7061 -4.79375 57.5561 -5.59068 -8.69233 TIMING: 48995500 CPU: 99945.8, 0.00970259/step Wall: 99945.8, 0.00970259/step, 2.70729 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48995500 1898.8453 10499.3835 6893.7379 90.1760 -81527.8066 638.7179 0.0000 0.0000 24260.4273 -37246.5186 308.3047 -61506.9459 -37069.1589 310.2530 8.8391 39.7950 351236.7590 -18.5273 -18.7484 PRESSURE: 48996000 283.46 2.59146 247.62 2.59146 -124.849 86.5258 247.62 86.5258 -47.9688 GPRESSURE: 48996000 260.486 -176.597 348.58 118.336 -56.8011 80.4792 113.916 38.2778 -60.4158 PRESSAVG: 48996000 19.7936 -24.7739 53.931 -24.7739 3.56596 -11.9969 53.931 -11.9969 4.18456 GPRESSAVG: 48996000 18.7233 -27.7493 53.782 -23.5094 4.05567 -12.0172 53.8836 -12.0736 5.41024 TIMING: 48996000 CPU: 99950.7, 0.0097408/step Wall: 99950.7, 0.0097408/step, 2.7166 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48996000 1945.9961 10395.0475 6871.6716 82.3759 -81531.6892 895.9806 0.0000 0.0000 24250.6487 -37089.9689 308.1804 -61340.6176 -36910.6170 309.7755 36.8809 47.7565 352643.4060 9.1814 9.3964 LDB: ============= START OF LOAD BALANCING ============== 99953.8 LDB: ============== END OF LOAD BALANCING =============== 99953.8 LDB: =============== DONE WITH MIGRATION ================ 99953.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99954.2 LDB: Largest compute 91 load 0.044514 is 13.5% of average load 0.329917 LDB: Average compute 0.012368 is 3.7% of average load 0.329917 LDB: TIME 99954.2 LOAD: AVG 0.329917 MAX 0.364521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99954.2 LOAD: AVG 0.329917 MAX 0.364521 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99954.2 LOAD: AVG 0.329917 MAX 0.349526 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99954.2 LDB: =============== DONE WITH MIGRATION ================ 99954.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48996500 274.978 -277.862 -105.382 -277.862 294.06 9.81999 -105.382 9.81999 1.35561 GPRESSURE: 48996500 379.414 -481.19 -61.0658 -337.296 182.904 -113.627 -295.844 -78.8634 -4.36424 PRESSAVG: 48996500 -65.03 -8.96511 -15.2227 -8.96511 38.1383 7.43869 -15.2227 7.43869 15.0217 GPRESSAVG: 48996500 -64.3174 -7.59928 -15.6113 -9.4878 38.9485 6.85101 -14.3536 8.6529 14.4667 TIMING: 48996500 CPU: 99955.5, 0.00969488/step Wall: 99955.5, 0.00969488/step, 2.70245 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48996500 1864.3241 10482.4480 6923.5757 92.1551 -81329.0087 730.2664 0.0000 0.0000 24250.6620 -36985.5774 308.1806 -61236.2395 -36812.7535 309.6453 190.1311 185.9848 350818.8945 -3.9567 -3.6340 PRESSURE: 48997000 -330.287 -132.773 14.3035 -132.773 -230.255 -92.5181 14.3035 -92.5181 383.117 GPRESSURE: 48997000 -217.032 -329.685 -42.1569 -75.4907 -226.558 -164.377 50.4168 -158.668 259.274 PRESSAVG: 48997000 52.9555 -5.07848 -14.6105 -5.07848 -73.8365 -13.5672 -14.6105 -13.5672 -5.46181 GPRESSAVG: 48997000 53.4752 -6.71382 -13.5788 -4.9269 -75.1502 -13.3795 -14.8562 -13.9426 -5.05831 TIMING: 48997000 CPU: 99960.4, 0.00976618/step Wall: 99960.4, 0.00976618/step, 2.72097 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48997000 1866.7213 10501.1746 6846.3363 103.8950 -81641.7291 751.3533 0.0000 0.0000 24357.7827 -37214.4658 309.5419 -61572.2485 -37052.2615 309.2168 -59.1417 -61.4387 351901.2358 -8.7809 -8.9111 PRESSURE: 48997500 154.116 -210.966 51.3953 -210.966 -347.333 -111.36 51.3953 -111.36 -365.802 GPRESSURE: 48997500 215.991 -135.289 -57.4353 -230.771 -234.219 -162.629 -48.0997 29.3621 -475.952 PRESSAVG: 48997500 33.8943 3.30677 -19.2089 3.30677 -62.6294 55.7606 -19.2089 55.7606 10.7273 GPRESSAVG: 48997500 34.6881 3.46055 -18.3137 2.51623 -63.4933 54.8958 -17.9377 56.7496 8.22134 TIMING: 48997500 CPU: 99965.3, 0.00979011/step Wall: 99965.3, 0.00979011/step, 2.72627 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48997500 1907.6475 10359.1919 6820.1832 97.6619 -81340.7519 728.6141 0.0000 0.0000 24241.4992 -37185.9541 308.0641 -61427.4533 -37013.2467 309.1415 -186.3395 -164.7269 350718.7731 -6.0026 -6.8613 LDB: ============= START OF LOAD BALANCING ============== 99969.4 LDB: ============== END OF LOAD BALANCING =============== 99969.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99969.4 LDB: ============= START OF LOAD BALANCING ============== 99969.8 LDB: Largest compute 139 load 0.045345 is 13.7% of average load 0.330285 LDB: Average compute 0.012436 is 3.8% of average load 0.330285 LDB: TIME 99969.8 LOAD: AVG 0.330285 MAX 0.360996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99969.8 LOAD: AVG 0.330285 MAX 0.360996 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99969.8 LOAD: AVG 0.330285 MAX 0.349781 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99969.8 LDB: =============== DONE WITH MIGRATION ================ 99969.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48998000 -88.0322 88.0689 -215.825 88.0689 207.821 262.436 -215.825 262.436 -671.252 GPRESSURE: 48998000 -89.3589 338.696 -160.287 28.2745 147.178 119.346 -346.83 560.207 -508.81 PRESSAVG: 48998000 16.867 82.8159 -52.732 82.8159 -38.6441 5.21575 -52.732 5.21575 -6.03963 GPRESSAVG: 48998000 16.4924 84.402 -53.6548 81.7175 -37.0626 5.05008 -51.6565 5.78513 -5.57949 TIMING: 48998000 CPU: 99970.2, 0.00981136/step Wall: 99970.2, 0.00981136/step, 2.73083 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48998000 1879.8557 10397.1863 6833.9004 88.2479 -81291.6441 760.5494 0.0000 0.0000 24276.2528 -37055.6516 308.5058 -61331.9044 -36885.4490 309.4127 -183.8209 -150.3302 351689.4920 -9.2722 -8.7166 PRESSURE: 48998500 201.698 -125.961 -225.468 -125.961 -346.007 115.65 -225.468 115.65 78.4331 GPRESSURE: 48998500 195.044 -225.66 -306.118 5.61442 -321.693 173.014 -106.262 141.934 64.1272 PRESSAVG: 48998500 -14.3419 1.35564 32.2247 1.35564 -20.4082 27.7746 32.2247 27.7746 -0.900529 GPRESSAVG: 48998500 -15.4481 0.383514 33.7873 -0.0352351 -20.047 28.4085 33.1754 28.0723 -2.24238 TIMING: 48998500 CPU: 99975.1, 0.0098883/step Wall: 99975.1, 0.0098883/step, 2.75087 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48998500 1900.2917 10520.0292 6820.4016 102.0384 -81276.8242 538.3980 0.0000 0.0000 24432.3318 -36963.3335 310.4893 -61395.6653 -36790.5082 310.2490 -21.9587 -20.8405 350054.2788 -11.8836 -12.5792 PRESSURE: 48999000 118.207 -307.288 -57.0689 -307.288 107.552 249.873 -57.0689 249.873 -260.95 GPRESSURE: 48999000 147.928 -112.71 26.0594 -455.372 126.614 214.522 33.5471 248.339 -214.278 PRESSAVG: 48999000 -18.0605 -40.8728 14.466 -40.8728 9.21965 17.0178 14.466 17.0178 5.81382 GPRESSAVG: 48999000 -19.7008 -42.3374 13.7682 -42.0338 9.64653 16.5811 15.1696 18.0781 5.99719 TIMING: 48999000 CPU: 99980.1, 0.00984392/step Wall: 99980.1, 0.00984392/step, 2.73716 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48999000 1877.4155 10404.4322 6874.5507 88.5213 -81131.0105 408.7567 0.0000 0.0000 24485.2179 -36992.1163 311.1613 -61477.3342 -36814.3509 311.1139 -11.7304 20.0882 350909.6425 -1.0090 -1.3523 LDB: ============= START OF LOAD BALANCING ============== 99985.2 LDB: ============== END OF LOAD BALANCING =============== 99985.2 LDB: =============== DONE WITH MIGRATION ================ 99985.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99985.6 LDB: Largest compute 2607 load 0.045561 is 13.8% of average load 0.330658 LDB: Average compute 0.012474 is 3.8% of average load 0.330658 LDB: TIME 99985.6 LOAD: AVG 0.330658 MAX 0.36701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 99985.6 LOAD: AVG 0.330658 MAX 0.36701 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 99985.6 LOAD: AVG 0.330658 MAX 0.34864 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 99985.6 LDB: =============== DONE WITH MIGRATION ================ 99985.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48999500 -74.8479 106.316 239.101 106.316 -491.814 -171.911 239.101 -171.911 54.1188 GPRESSURE: 48999500 -40.5585 23.7164 220.411 -107.499 -338.02 -297.741 82.7986 -318.943 -114.893 PRESSAVG: 48999500 46.9201 -19.1146 32.6598 -19.1146 -43.2975 5.38144 32.6598 5.38144 0.479636 GPRESSAVG: 48999500 48.2814 -18.101 31.9479 -19.0782 -44.4054 5.6394 32.5563 4.59601 3.29149 TIMING: 48999500 CPU: 99985, 0.0099132/step Wall: 99985, 0.0099132/step, 2.75504 hours remaining, 3952.394531 MB of memory in use. ENERGY: 48999500 1922.3976 10371.6171 6816.3995 89.8227 -81342.9154 566.8664 0.0000 0.0000 24411.2952 -37164.5167 310.2219 -61575.8119 -36987.1933 309.7267 -170.8476 -164.4907 350559.7770 1.3674 2.3892 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 -61.7272 176.063 -381.437 176.063 -447.801 219.258 -381.437 219.258 105.421 GPRESSURE: 49000000 42.9895 10.9471 -403.115 121.832 -278.018 357.742 -337.434 63.1319 19.5196 PRESSAVG: 49000000 6.99308 -15.0567 12.8606 -15.0567 -53.9656 34.631 12.8606 34.631 0.729728 GPRESSAVG: 49000000 7.68546 -15.2018 14.5623 -14.3635 -52.2389 32.0686 13.5104 36.0228 -0.229771 TIMING: 49000000 CPU: 99989.9, 0.00982679/step Wall: 99989.9, 0.00982679/step, 2.72966 hours remaining, 3952.394531 MB of memory 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 1918.5296 10356.0545 6905.2728 95.6910 -81460.0815 546.1188 0.0000 0.0000 24354.5511 -37283.8638 309.5008 -61638.4149 -37105.2738 308.6726 -134.7022 -71.8363 349066.6251 -15.4143 -14.9277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000000 PRESSURE: 49000500 351.186 89.7 -78.2761 89.7 -132.985 215.491 -78.2761 215.491 -199.926 GPRESSURE: 49000500 242.888 111.824 14.1494 -38.2366 -65.035 257.987 64.0404 166.206 -152.92 PRESSAVG: 49000500 37.0596 -70.6609 66.9328 -70.6609 -63.3942 36.1023 66.9328 36.1023 -15.221 GPRESSAVG: 49000500 37.7028 -70.1901 64.9699 -71.5606 -64.8651 37.8054 68.7614 33.3886 -15.3507 TIMING: 49000500 CPU: 99994.9, 0.00986018/step Wall: 99994.9, 0.00986018/step, 2.73757 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49000500 1903.6949 10357.6389 6889.2341 103.3787 -81490.5918 699.0105 0.0000 0.0000 24484.1473 -37053.4875 311.1477 -61537.6348 -36876.7840 309.4061 6.0916 8.3109 349981.2826 -13.8519 -14.1710 LDB: ============= START OF LOAD BALANCING ============== 100001 LDB: ============== END OF LOAD BALANCING =============== 100001 LDB: =============== DONE WITH MIGRATION ================ 100001 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100001 LDB: Largest compute 2619 load 0.042883 is 13.0% of average load 0.328991 LDB: Average compute 0.012437 is 3.8% of average load 0.328991 LDB: TIME 100001 LOAD: AVG 0.328991 MAX 0.353423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100001 LOAD: AVG 0.328991 MAX 0.353423 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100001 LOAD: AVG 0.328991 MAX 0.34847 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100001 LDB: =============== DONE WITH MIGRATION ================ 100001 Info: useSync: 1 useProxySync: 0 PRESSURE: 49001000 -472.17 56.7833 25.2878 56.7833 -248.522 151.83 25.2878 151.83 -156.822 GPRESSURE: 49001000 -387.847 59.1135 -19.4269 9.36537 -155.451 91.9748 -210.877 13.1835 -260.936 PRESSAVG: 49001000 68.7511 -32.6553 26.0466 -32.6553 -62.8081 12.1376 26.0466 12.1376 7.3578 GPRESSAVG: 49001000 68.7196 -32.4337 26.2574 -30.8583 -61.3054 10.8054 23.5297 12.1044 6.10276 TIMING: 49001000 CPU: 99999.8, 0.00986025/step Wall: 99999.8, 0.00986025/step, 2.73622 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49001000 1912.5570 10506.6193 6860.4552 86.7775 -81344.2733 577.4573 0.0000 0.0000 24461.1568 -36939.2501 310.8556 -61400.4070 -36768.8903 309.8588 -292.5047 -268.0780 350179.5602 4.4336 4.5056 PRESSURE: 49001500 -573.367 -456.749 13.5079 -456.749 -318.771 -182.678 13.5079 -182.678 76.9214 GPRESSURE: 49001500 -484.421 -328.754 37.6612 -407.935 -292.388 -66.2622 -92.3731 -125.889 -6.45523 PRESSAVG: 49001500 19.4228 25.6607 -3.85021 25.6607 -35.797 7.14969 -3.85021 7.14969 25.771 GPRESSAVG: 49001500 19.1328 24.903 -2.9506 27.5691 -37.752 7.41804 -2.10612 6.80937 25.0601 TIMING: 49001500 CPU: 100005, 0.00969965/step Wall: 100005, 0.00969965/step, 2.69031 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49001500 1884.3638 10447.1435 6869.5833 96.4056 -81239.0728 556.6510 0.0000 0.0000 24208.2309 -37176.6946 307.6413 -61384.9256 -37007.9620 309.8274 -271.7387 -261.0881 350375.2041 3.1323 2.1469 PRESSURE: 49002000 112.992 -238.959 -35.954 -238.959 -12.7655 30.8911 -35.954 30.8911 -241.843 GPRESSURE: 49002000 95.9679 -68.9393 -169.633 9.85502 3.75358 101.92 -103.384 -2.66331 -143.238 PRESSAVG: 49002000 84.6691 23.0909 16.956 23.0909 -50.2641 43.342 16.956 43.342 -18.2831 GPRESSAVG: 49002000 84.0709 22.3822 16.8624 23.2589 -50.5699 40.2688 21.0856 43.3152 -17.78 TIMING: 49002000 CPU: 100010, 0.00975632/step Wall: 100010, 0.00975632/step, 2.70467 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49002000 1907.7185 10383.1974 6888.2698 89.9321 -81504.1153 676.0056 0.0000 0.0000 24325.9507 -37233.0414 309.1373 -61558.9920 -37061.6329 309.6280 -47.2054 -14.5056 349929.3262 5.3740 5.2403 PRESSURE: 49002500 359.769 -48.1462 -464.791 -48.1462 624.623 -328.635 -464.791 -328.635 404.742 GPRESSURE: 49002500 411.04 68.9576 -324.549 -18.4809 544.404 -408.992 -313.865 -309.467 460.339 PRESSAVG: 49002500 44.4934 61.9331 4.17518 61.9331 -54.1574 32.6878 4.17518 32.6878 -23.6242 GPRESSAVG: 49002500 44.4094 60.9866 4.23725 63.7433 -53.4001 34.484 2.58189 32.0475 -23.1564 TIMING: 49002500 CPU: 100014, 0.00972459/step Wall: 100014, 0.00972459/step, 2.69452 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49002500 1853.6202 10623.2971 6852.1109 90.2102 -81330.9308 616.4972 0.0000 0.0000 24337.0515 -36958.1437 309.2784 -61295.1952 -36785.9767 310.3677 463.0449 471.9278 350716.0653 -11.0961 -10.7157 LDB: ============= START OF LOAD BALANCING ============== 100017 LDB: ============== END OF LOAD BALANCING =============== 100017 LDB: =============== DONE WITH MIGRATION ================ 100017 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100017 LDB: Largest compute 107 load 0.043199 is 13.1% of average load 0.330042 LDB: Average compute 0.012433 is 3.8% of average load 0.330042 LDB: TIME 100017 LOAD: AVG 0.330042 MAX 0.354852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100017 LOAD: AVG 0.330042 MAX 0.354852 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100017 LOAD: AVG 0.330042 MAX 0.348441 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100017 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100017 PRESSURE: 49003000 640.146 138.93 69.3014 138.93 102.412 25.7631 69.3014 25.7631 374.642 GPRESSURE: 49003000 645.222 149.823 -85.9156 218.148 296.12 30.7385 180.675 31.8378 283.251 PRESSAVG: 49003000 73.1869 72.0596 -52.4804 72.0596 -99.4377 35.1215 -52.4804 35.1215 2.81776 GPRESSAVG: 49003000 73.795 71.909 -51.2403 71.9329 -101.41 34.4528 -52.9895 37.3706 1.8185 TIMING: 49003000 CPU: 100019, 0.00975619/step Wall: 100019, 0.0097562/step, 2.70192 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49003000 1864.2017 10336.0185 6820.0944 94.4657 -81251.2670 645.7157 0.0000 0.0000 24630.3227 -36860.4484 313.0053 -61490.7710 -36677.5599 310.4501 372.3999 408.1977 349934.9238 -7.8110 -8.5989 PRESSURE: 49003500 177.778 100.316 -5.00892 100.316 -18.83 335.321 -5.00892 335.321 421.803 GPRESSURE: 49003500 284.215 197.243 -129.222 -22.891 103.533 249.622 5.38983 373.678 298.763 PRESSAVG: 49003500 73.4744 79.3231 -26.939 79.3231 -75.9507 22.7984 -26.939 22.7984 11.9649 GPRESSAVG: 49003500 72.5568 81.9542 -27.405 80.3912 -73.9178 23.8298 -28.5996 23.1814 12.0215 TIMING: 49003500 CPU: 100024, 0.00972321/step Wall: 100024, 0.00972321/step, 2.69144 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49003500 1895.9790 10555.3484 6843.3543 93.8487 -81322.1678 725.1365 0.0000 0.0000 24491.3233 -36717.1775 311.2389 -61208.5008 -36529.2734 311.5030 193.5834 228.8372 349673.6703 3.1629 3.5535 PRESSURE: 49004000 32.258 443.802 -148.377 443.802 -472.318 -52.2857 -148.377 -52.2857 -435.942 GPRESSURE: 49004000 -36.8375 369.302 -173.18 305.161 -333.816 33.5675 -138.144 -147.908 -552.109 PRESSAVG: 49004000 32.2373 19.9036 11.7953 19.9036 -34.9329 46.7713 11.7953 46.7713 -24.1652 GPRESSAVG: 49004000 32.7116 18.2435 12.3117 21.1872 -35.6689 46.8708 10.7359 46.4538 -23.2236 TIMING: 49004000 CPU: 100029, 0.00976065/step Wall: 100029, 0.00976065/step, 2.70045 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49004000 1871.4402 10358.5786 6873.1684 86.6365 -81572.8484 855.4935 0.0000 0.0000 24677.5029 -36850.0284 313.6049 -61527.5313 -36665.0557 312.1737 -292.0009 -307.5874 351321.9995 -8.9536 -8.7270 LDB: ============= START OF LOAD BALANCING ============== 100032 LDB: ============== END OF LOAD BALANCING =============== 100032 LDB: =============== DONE WITH MIGRATION ================ 100032 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100033 LDB: Largest compute 139 load 0.044327 is 13.4% of average load 0.330241 LDB: Average compute 0.012439 is 3.8% of average load 0.330241 LDB: TIME 100033 LOAD: AVG 0.330241 MAX 0.352537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100033 LOAD: AVG 0.330241 MAX 0.352537 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100033 LOAD: AVG 0.330241 MAX 0.349584 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100033 LDB: =============== DONE WITH MIGRATION ================ 100033 Info: useSync: 1 useProxySync: 0 PRESSURE: 49004500 -619.718 47.4593 154.597 47.4593 104.286 -256.427 154.597 -256.427 116.438 GPRESSURE: 49004500 -429.837 -105.371 311.151 90.8497 -21.3977 -126.751 -19.8652 -121.232 42.1836 PRESSAVG: 49004500 62.2223 1.81825 30.0652 1.81825 -128.541 63.3054 30.0652 63.3054 22.7895 GPRESSAVG: 49004500 62.7987 1.90033 29.4974 0.0980876 -127.702 63.4542 30.9005 61.5165 21.5836 TIMING: 49004500 CPU: 100034, 0.00975481/step Wall: 100034, 0.00975481/step, 2.69748 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49004500 1875.2263 10479.2117 6840.9202 98.2900 -81346.4558 531.2394 0.0000 0.0000 24341.6535 -37179.9148 309.3369 -61521.5682 -37003.1514 310.1205 -132.9979 -136.3502 349517.9186 -14.5096 -14.4398 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 592.502 246.733 -181.666 246.733 290.884 357.701 -181.666 357.701 450.605 GPRESSURE: 49005000 502.215 87.3562 -220.947 256.857 302.771 172.804 -196.475 395.791 489.451 PRESSAVG: 49005000 29.6257 -14.0621 -51.3194 -14.0621 1.0574 53.2704 -51.3194 53.2704 5.94196 GPRESSAVG: 49005000 29.9183 -12.3587 -50.2301 -12.6192 2.49825 53.1969 -54.2146 55.3154 4.87138 TIMING: 49005000 CPU: 100039, 0.0097751/step Wall: 100039, 0.0097751/step, 2.70173 hours remaining, 3952.394531 MB of memory 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 1855.6378 10372.9372 6917.8261 91.9252 -81329.6614 539.8145 0.0000 0.0000 24280.9159 -37270.6048 308.5650 -61551.5207 -37089.1452 309.6954 444.6636 431.4791 349884.7922 12.2083 12.4293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49005000 PRESSURE: 49005500 579.117 5.87473 24.2401 5.87473 -92.4787 69.3219 24.2401 69.3219 167.155 GPRESSURE: 49005500 483.681 -0.688823 46.8253 -18.3578 -58.7259 -20.1679 27.2366 6.89048 257.185 PRESSAVG: 49005500 39.2756 -26.7227 14.5989 -26.7227 -36.2688 32.414 14.5989 32.414 -6.81203 GPRESSAVG: 49005500 37.1973 -26.0994 14.9648 -25.9107 -35.5538 33.5784 15.515 32.303 -7.80642 TIMING: 49005500 CPU: 100044, 0.00969925/step Wall: 100044, 0.00969925/step, 2.67942 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49005500 1895.1679 10466.1201 6860.9807 92.0131 -81531.4181 714.7195 0.0000 0.0000 24352.9333 -37149.4834 309.4802 -61502.4167 -36971.8000 309.4008 217.9312 227.3801 350371.0956 -1.2684 -2.0543 LDB: ============= START OF LOAD BALANCING ============== 100048 LDB: ============== END OF LOAD BALANCING =============== 100048 LDB: =============== DONE WITH MIGRATION ================ 100048 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100048 LDB: Largest compute 98 load 0.043015 is 13.1% of average load 0.328658 LDB: Average compute 0.012420 is 3.8% of average load 0.328658 LDB: TIME 100048 LOAD: AVG 0.328658 MAX 0.355851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100048 LOAD: AVG 0.328658 MAX 0.355851 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100048 LOAD: AVG 0.328658 MAX 0.347422 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100048 LDB: =============== DONE WITH MIGRATION ================ 100048 Info: useSync: 1 useProxySync: 0 PRESSURE: 49006000 -94.9697 416.552 -141.453 416.552 585.771 -55.9864 -141.453 -55.9864 622.01 GPRESSURE: 49006000 151.02 436.734 71.8107 413.616 531.421 -1.3794 -265.607 -56.9119 545.309 PRESSAVG: 49006000 25.4784 -13.3285 -18.8897 -13.3285 35.8084 -22.6689 -18.8897 -22.6689 -2.7614 GPRESSAVG: 49006000 23.8134 -14.6776 -20.7238 -12.7374 34.4582 -22.7271 -19.7052 -22.4566 -3.34769 TIMING: 49006000 CPU: 100049, 0.00978302/step Wall: 100049, 0.00978302/step, 2.7012 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49006000 1930.2512 10448.2923 6864.9195 87.1641 -82029.7787 979.8018 0.0000 0.0000 24301.3681 -37417.9818 308.8249 -61719.3498 -37241.4500 309.7008 370.9371 409.2499 350067.8354 19.5085 18.3080 PRESSURE: 49006500 -394.018 -328.885 -82.0003 -328.885 12.8606 38.9673 -82.0003 38.9673 450.588 GPRESSURE: 49006500 -314.041 -225.557 -105.724 -383.666 68.8657 -7.1849 90.2446 113.512 348.722 PRESSAVG: 49006500 -17.7913 32.2603 -9.66782 32.2603 -37.3026 40.2858 -9.66782 40.2858 33.4006 GPRESSAVG: 49006500 -19.5137 32.7445 -10.182 32.03 -35.7071 41.8467 -9.76575 40.9415 32.8231 TIMING: 49006500 CPU: 100053, 0.00976849/step Wall: 100053, 0.00976849/step, 2.69583 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49006500 1861.0090 10544.7892 6860.4540 100.1577 -81807.9452 730.7302 0.0000 0.0000 24304.6590 -37406.1461 308.8668 -61710.8051 -37229.7223 309.1236 23.1433 34.5157 349291.5578 -7.2311 -7.4659 PRESSURE: 49007000 243.139 -77.7774 12.2781 -77.7774 815.993 145.944 12.2781 145.944 573.146 GPRESSURE: 49007000 424.989 -162.064 -27.1933 -106.812 609.763 -95.0427 88.2901 24.8811 631.935 PRESSAVG: 49007000 -64.667 13.5026 6.48718 13.5026 -30.1488 -51.228 6.48718 -51.228 29.9771 GPRESSAVG: 49007000 -63.7592 14.1811 7.37498 13.6807 -31.771 -52.2642 5.82429 -48.3958 31.2475 TIMING: 49007000 CPU: 100058, 0.0097034/step Wall: 100058, 0.0097034/step, 2.67652 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49007000 1880.6941 10557.5957 6799.7528 90.8012 -81797.8902 787.8979 0.0000 0.0000 24333.7411 -37347.4073 309.2363 -61681.1484 -37173.6827 310.2188 544.0926 555.5621 349881.8681 -21.6129 -21.4276 LDB: ============= START OF LOAD BALANCING ============== 100063 LDB: ============== END OF LOAD BALANCING =============== 100063 LDB: =============== DONE WITH MIGRATION ================ 100063 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100064 LDB: Largest compute 100 load 0.045828 is 13.8% of average load 0.331043 LDB: Average compute 0.012478 is 3.8% of average load 0.331043 LDB: TIME 100064 LOAD: AVG 0.331043 MAX 0.354582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100064 LOAD: AVG 0.331043 MAX 0.354582 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100064 LOAD: AVG 0.331043 MAX 0.350725 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100064 LDB: =============== DONE WITH MIGRATION ================ 100064 Info: useSync: 1 useProxySync: 0 PRESSURE: 49007500 -24.4317 216.257 202.464 216.257 41.6967 -157.098 202.464 -157.098 1011.39 GPRESSURE: 49007500 203.116 109.9 225.116 288.186 3.65925 -211.393 -99.5539 -166.229 924.693 PRESSAVG: 49007500 33.2718 35.767 26.7102 35.767 6.04872 -59.2208 26.7102 -59.2208 -20.8863 GPRESSAVG: 49007500 33.4683 34.7906 24.7607 37.4955 5.92124 -60.5175 28.3413 -59.9558 -20.0175 TIMING: 49007500 CPU: 100063, 0.0097567/step Wall: 100063, 0.00975669/step, 2.68987 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49007500 1925.8870 10504.8286 6864.0651 90.3856 -81747.0531 822.3253 0.0000 0.0000 24283.1543 -37256.4073 308.5935 -61539.5616 -37077.0220 309.4673 342.8850 377.1561 350069.0301 6.1448 6.4573 PRESSURE: 49008000 461.085 -236.331 -112.436 -236.331 6.2177 84.8731 -112.436 84.8731 416.905 GPRESSURE: 49008000 362.293 -301.452 -127.106 -174.269 104.149 215.781 -234.065 111.918 445.435 PRESSAVG: 49008000 11.5852 30.5381 21.8066 30.5381 -94.2244 -65.0688 21.8066 -65.0688 20.6621 GPRESSAVG: 49008000 9.55705 30.631 20.7557 30.0233 -94.837 -64.2142 24.1432 -65.6911 18.9187 TIMING: 49008000 CPU: 100068, 0.00967166/step Wall: 100068, 0.00967166/step, 2.66508 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49008000 1870.3836 10456.6142 6900.3653 105.5707 -81654.3559 584.8972 0.0000 0.0000 24478.2366 -37258.2883 311.0726 -61736.5249 -37084.4003 309.8563 294.7359 303.9589 348146.2689 -20.6591 -22.1204 PRESSURE: 49008500 534.32 -81.0532 -26.2712 -81.0532 -114.425 -40.4879 -26.2712 -40.4879 -556.651 GPRESSURE: 49008500 553.497 -244.257 -98.4993 150.187 -12.73 34.6932 25.1853 -198.993 -626.736 PRESSAVG: 49008500 33.5247 10.3114 12.975 10.3114 -34.2404 -37.4755 12.975 -37.4755 0.863367 GPRESSAVG: 49008500 33.9066 13.479 15.656 10.5171 -35.772 -38.8324 11.3174 -37.484 0.657007 TIMING: 49008500 CPU: 100073, 0.00973941/step Wall: 100073, 0.00973941/step, 2.6824 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49008500 1857.0253 10434.8816 6845.8737 84.4361 -81451.5359 570.9205 0.0000 0.0000 24434.2999 -37224.0987 310.5143 -61658.3986 -37041.7016 310.4030 -45.5852 -28.6565 349517.0519 0.0492 -0.4028 LDB: ============= START OF LOAD BALANCING ============== 100079 LDB: ============== END OF LOAD BALANCING =============== 100079 LDB: =============== DONE WITH MIGRATION ================ 100079 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100079 LDB: Largest compute 2522 load 0.044913 is 13.6% of average load 0.329118 LDB: Average compute 0.012422 is 3.8% of average load 0.329118 LDB: TIME 100079 LOAD: AVG 0.329118 MAX 0.352634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100079 LOAD: AVG 0.329118 MAX 0.352634 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100079 LOAD: AVG 0.329118 MAX 0.347816 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100079 LDB: =============== DONE WITH MIGRATION ================ 100079 Info: useSync: 1 useProxySync: 0 PRESSURE: 49009000 -476.944 -247.146 -127.804 -247.146 -216.046 220.819 -127.804 220.819 -165.447 GPRESSURE: 49009000 -415.857 -283.756 -245.891 -264.947 -161.847 290.719 -150.453 133.327 -149.483 PRESSAVG: 49009000 2.00989 8.62932 2.8756 8.62932 21.6591 -8.20626 2.8756 -8.20626 16.828 GPRESSAVG: 49009000 1.93873 8.27832 2.37028 6.71413 20.9368 -8.50664 3.99555 -6.68566 19.3851 TIMING: 49009000 CPU: 100078, 0.009721/step Wall: 100078, 0.009721/step, 2.67598 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49009000 1902.3402 10376.9263 6853.3393 98.5110 -81510.6032 599.4555 0.0000 0.0000 24347.4021 -37332.6288 309.4100 -61680.0309 -37160.6502 309.1821 -286.1457 -242.3957 349798.3808 13.4990 14.0869 PRESSURE: 49009500 -782.326 87.5832 234.985 87.5832 -377.159 78.2789 234.985 78.2789 -400.518 GPRESSURE: 49009500 -784.134 -82.8683 202.428 12.6618 -254.972 87.0824 427.281 -14.7383 -417.242 PRESSAVG: 49009500 -69.6213 24.518 -2.97639 24.518 63.7145 2.13523 -2.97639 2.13523 -31.5874 GPRESSAVG: 49009500 -71.1904 25.4683 -3.47714 24.6502 64.9645 4.18946 -1.58199 1.53492 -31.8685 TIMING: 49009500 CPU: 100083, 0.00968059/step Wall: 100083, 0.00968059/step, 2.66351 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49009500 1859.6116 10568.4956 6918.7853 81.7942 -81408.3106 394.4454 0.0000 0.0000 24361.4302 -37223.7482 309.5882 -61585.1784 -37035.3305 309.9457 -520.0011 -485.4490 350704.3687 -12.4981 -12.6981 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 12.3321 -0.887141 -12.7983 -0.88714 -72.966 116.945 -12.7983 116.945 -270.242 GPRESSURE: 49010000 138.705 39.9693 -100.213 -179.13 14.4439 164.418 180.271 293.659 -370.729 PRESSAVG: 49010000 25.697 33.1847 11.1727 33.1847 14.2232 21.396 11.1727 21.396 9.7137 GPRESSAVG: 49010000 28.8872 35.5785 11.3759 32.953 15.395 21.0247 12.4741 21.8356 8.32411 TIMING: 49010000 CPU: 100087, 0.00982015/step Wall: 100087, 0.00982015/step, 2.70054 hours remaining, 3952.394531 MB of memory 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 1901.7448 10520.4786 6907.8417 87.0040 -81475.7483 704.5706 0.0000 0.0000 24405.1342 -36948.9743 310.1436 -61354.1085 -36776.3591 310.2770 -110.2918 -72.5265 349724.7923 16.5446 17.5354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49010000 PRESSURE: 49010500 -14.9366 -7.69534 -4.98503 -7.69534 100.057 -106.16 -4.98503 -106.16 270.438 GPRESSURE: 49010500 -118.381 34.6276 40.2188 -44.3391 172.271 100.293 167.601 -105.46 371.012 PRESSAVG: 49010500 -25.9769 52.294 -40.7898 52.294 55.0701 -22.037 -40.7898 -22.037 -3.13665 GPRESSAVG: 49010500 -25.7911 52.168 -41.0817 51.5518 55.2463 -21.2549 -41.2313 -18.3824 -2.70229 TIMING: 49010500 CPU: 100092, 0.00975742/step Wall: 100092, 0.00975742/step, 2.68194 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49010500 1889.5564 10514.0259 6894.5366 93.6735 -81586.6118 782.9880 0.0000 0.0000 24421.9684 -36989.8630 310.3576 -61411.8314 -36820.5849 311.6062 118.5195 141.6341 348158.5040 8.6522 8.9176 LDB: ============= START OF LOAD BALANCING ============== 100095 LDB: ============== END OF LOAD BALANCING =============== 100095 LDB: =============== DONE WITH MIGRATION ================ 100095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100095 LDB: Largest compute 2528 load 0.046058 is 14.0% of average load 0.330005 LDB: Average compute 0.012444 is 3.8% of average load 0.330005 LDB: TIME 100095 LOAD: AVG 0.330005 MAX 0.3546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100095 LOAD: AVG 0.330005 MAX 0.3546 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100095 LOAD: AVG 0.330005 MAX 0.349597 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100095 LDB: =============== DONE WITH MIGRATION ================ 100095 Info: useSync: 1 useProxySync: 0 PRESSURE: 49011000 -150.439 100.12 -230.14 100.12 155.294 322.186 -230.14 322.186 -5.7305 GPRESSURE: 49011000 -113.17 52.9683 -284.66 -132.194 70.5047 472.626 -234.029 386.873 55.8793 PRESSAVG: 49011000 -85.7635 43.5709 33.4914 43.5709 48.3927 37.0861 33.4914 37.0861 -6.21065 GPRESSAVG: 49011000 -84.7123 42.8745 36.3359 44.0623 47.316 37.481 34.2286 34.7507 -5.29176 TIMING: 49011000 CPU: 100097, 0.00973013/step Wall: 100097, 0.00973013/step, 2.67308 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49011000 1863.5329 10478.1016 6842.4393 102.3936 -81301.2816 611.3427 0.0000 0.0000 24543.6234 -36859.8483 311.9036 -61403.4716 -36680.0840 311.5862 -0.2917 4.4048 350697.3924 -14.5271 -14.2293 PRESSURE: 49011500 647.225 1.23689 -116.142 1.23689 82.4703 456.732 -116.142 456.732 136.115 GPRESSURE: 49011500 543.6 356.441 -102.893 -92.9285 184.707 423.186 114.35 287.685 191.103 PRESSAVG: 49011500 -29.9895 -22.1126 -29.3109 -22.1126 -5.71334 25.8675 -29.3109 25.8675 -13.7179 GPRESSAVG: 49011500 -31.773 -22.3485 -28.532 -22.6306 -5.64382 26.0863 -31.7035 24.7731 -14.3356 TIMING: 49011500 CPU: 100102, 0.00974122/step Wall: 100102, 0.00974122/step, 2.67478 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49011500 1865.7556 10413.7419 6803.5605 87.3341 -81591.2941 788.8500 0.0000 0.0000 24607.6417 -37024.4102 312.7171 -61632.0519 -36841.1319 310.7838 288.6035 306.4700 350130.7997 -16.4736 -17.2508 PRESSURE: 49012000 -316.06 -25.6436 -58.7371 -25.6436 -37.9597 -73.6641 -58.7371 -73.6641 106.017 GPRESSURE: 49012000 -259.913 -53.1136 -147.209 20.248 -80.8046 -59.1604 -77.359 106.832 133.324 PRESSAVG: 49012000 4.98391 21.8028 -36.5019 21.8028 3.55216 -21.6002 -36.5019 -21.6002 -12.2936 GPRESSAVG: 49012000 3.73604 22.398 -39.5667 23.3511 4.56997 -22.901 -35.9901 -20.5667 -11.9015 TIMING: 49012000 CPU: 100107, 0.00981508/step Wall: 100107, 0.00981508/step, 2.69369 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49012000 1858.9877 10307.9989 6814.7622 91.3911 -81346.6681 588.3322 0.0000 0.0000 24334.8112 -37350.3847 309.2499 -61685.1960 -37180.5837 308.6526 -82.6675 -69.1310 350107.4916 -1.2525 -1.1985 LDB: ============= START OF LOAD BALANCING ============== 100110 LDB: ============== END OF LOAD BALANCING =============== 100110 LDB: =============== DONE WITH MIGRATION ================ 100110 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100111 LDB: Largest compute 2615 load 0.044825 is 13.5% of average load 0.331376 LDB: Average compute 0.012448 is 3.8% of average load 0.331376 LDB: TIME 100111 LOAD: AVG 0.331376 MAX 0.380861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100111 LOAD: AVG 0.331376 MAX 0.380861 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100111 LOAD: AVG 0.331376 MAX 0.349695 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100111 LDB: =============== DONE WITH MIGRATION ================ 100111 Info: useSync: 1 useProxySync: 0 PRESSURE: 49012500 -15.2109 145.52 -253.907 145.52 -369.205 -78.205 -253.907 -78.205 -252.938 GPRESSURE: 49012500 1.21925 16.39 -194.062 -27.0859 -531.268 10.7635 -125.412 -5.30086 -76.3711 PRESSAVG: 49012500 -66.1025 19.943 -38.7559 19.943 22.4789 0.647529 -38.7559 0.647529 -16.0456 GPRESSAVG: 49012500 -65.1177 22.1996 -38.1484 21.0457 23.6652 1.47171 -39.561 1.28233 -16.0991 TIMING: 49012500 CPU: 100112, 0.00981695/step Wall: 100112, 0.00981695/step, 2.69285 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49012500 1902.2289 10218.4438 6851.4983 89.5539 -81219.4139 462.3587 0.0000 0.0000 24480.8677 -37214.4626 311.1061 -61695.3303 -37041.4302 309.7806 -212.4514 -202.1400 351060.6626 -19.8897 -19.1839 PRESSURE: 49013000 724.614 -215.568 -240.798 -215.568 617.793 -338.734 -240.798 -338.734 974.832 GPRESSURE: 49013000 865.432 -156.006 -230.641 -276.443 623.596 -187.95 -131.254 -271.51 911.517 PRESSAVG: 49013000 -40.1393 -15.0573 -13.8934 -15.0573 33.1077 50.9856 -13.8934 50.9856 14.0203 GPRESSAVG: 49013000 -38.225 -14.0528 -13.9604 -13.8141 32.5983 51.2834 -12.6224 52.6204 13.5225 TIMING: 49013000 CPU: 100117, 0.00976108/step Wall: 100117, 0.00976108/step, 2.67616 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49013000 1896.1069 10458.9585 6881.7393 95.0374 -81674.8799 811.8395 0.0000 0.0000 24377.1562 -37154.0421 309.7881 -61531.1983 -36982.2557 309.4173 772.4130 800.1815 349500.9388 2.3296 2.6320 PRESSURE: 49013500 -452.834 -96.0439 275.624 -96.0439 116.692 174.891 275.624 174.891 82.1725 GPRESSURE: 49013500 -335.602 -122.354 217.167 -62.8805 103.435 351.911 104.537 9.95189 2.70006 PRESSAVG: 49013500 -50.5338 71.7693 1.5624 71.7693 49.597 -10.3546 1.5624 -10.3546 12.5701 GPRESSAVG: 49013500 -51.2119 72.4951 2.40267 72.5149 51.3901 -9.67898 2.1991 -10.1221 13.0302 TIMING: 49013500 CPU: 100122, 0.00973991/step Wall: 100122, 0.00973991/step, 2.669 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49013500 1889.6146 10400.0589 6891.5684 96.5655 -81392.3663 677.0166 0.0000 0.0000 24537.9936 -36899.5487 311.8320 -61437.5423 -36726.4259 309.7218 -84.6562 -76.4890 350499.2913 3.8777 4.4028 LDB: ============= START OF LOAD BALANCING ============== 100126 LDB: ============== END OF LOAD BALANCING =============== 100126 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100126 LDB: ============= START OF LOAD BALANCING ============== 100126 LDB: Largest compute 2522 load 0.041256 is 12.6% of average load 0.328450 LDB: Average compute 0.012432 is 3.8% of average load 0.328450 LDB: TIME 100126 LOAD: AVG 0.32845 MAX 0.360605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100126 LOAD: AVG 0.32845 MAX 0.360605 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100126 LOAD: AVG 0.32845 MAX 0.347766 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100126 LDB: =============== DONE WITH MIGRATION ================ 100126 Info: useSync: 1 useProxySync: 0 PRESSURE: 49014000 -426.206 -260.63 185.42 -260.63 -240.734 271.923 185.42 271.923 303.486 GPRESSURE: 49014000 -267.687 49.9188 72.1031 -370.168 -319.868 302.55 95.8932 205.695 293.34 PRESSAVG: 49014000 -15.2743 54.8995 -54.4677 54.8995 15.0474 24.2277 -54.4677 24.2277 2.8654 GPRESSAVG: 49014000 -15.0869 56.5303 -55.1119 54.4289 14.3442 23.8482 -56.2068 25.2478 2.96771 TIMING: 49014000 CPU: 100127, 0.00981297/step Wall: 100127, 0.00981297/step, 2.68766 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49014000 1929.0683 10353.2894 6865.5024 85.1832 -81349.2526 644.7914 0.0000 0.0000 24524.3547 -36947.0631 311.6587 -61471.4178 -36770.8365 310.8665 -121.1517 -98.0716 350603.1600 0.8795 0.7417 PRESSURE: 49014500 -180.448 -19.1703 227.1 -19.1703 150.32 -203.225 227.1 -203.225 162.486 GPRESSURE: 49014500 -126.469 -85.7379 228.669 -105.851 272.987 -332.901 193.218 -294.361 34.0903 PRESSAVG: 49014500 -134.832 12.1321 -43.458 12.1321 40.0999 19.1263 -43.458 19.1263 -20.5918 GPRESSAVG: 49014500 -134.123 13.4675 -43.1027 14.2453 39.8871 19.4993 -45.6806 20.9456 -19.6836 TIMING: 49014500 CPU: 100131, 0.00973027/step Wall: 100131, 0.00973027/step, 2.66366 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49014500 1901.0532 10252.5064 6844.9931 102.5716 -81549.2784 776.0674 0.0000 0.0000 24348.1483 -37323.9384 309.4194 -61672.0868 -37141.8428 309.5517 44.1193 60.2028 349835.0640 -38.4414 -37.9732 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 -237.016 74.8455 -132.684 74.8455 -177.44 542.856 -132.684 542.856 -750.454 GPRESSURE: 49015000 -261.312 167.564 34.0557 -107.452 -47.2251 550.078 -250.247 270.734 -760.831 PRESSAVG: 49015000 -60.9421 56.5958 -7.98562 56.5958 33.3322 85.4902 -7.98562 85.4902 23.3603 GPRESSAVG: 49015000 -61.7231 56.2971 -9.06443 55.838 33.1588 84.9885 -10.8419 84.4043 23.9492 TIMING: 49015000 CPU: 100136, 0.00977907/step Wall: 100136, 0.00977907/step, 2.67566 hours remaining, 3952.394531 MB of memory 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 1937.0843 10340.6047 6843.9823 88.3305 -81138.8805 422.0534 0.0000 0.0000 24212.6343 -37294.1910 307.6973 -61506.8253 -37117.7700 309.0286 -388.3034 -356.4560 348930.8476 -1.4165 -1.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49015000 LDB: ============= START OF LOAD BALANCING ============== 100141 LDB: ============== END OF LOAD BALANCING =============== 100141 LDB: =============== DONE WITH MIGRATION ================ 100141 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100142 LDB: Largest compute 2527 load 0.047983 is 14.5% of average load 0.330226 LDB: Average compute 0.012411 is 3.8% of average load 0.330226 LDB: TIME 100142 LOAD: AVG 0.330226 MAX 0.355092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100142 LOAD: AVG 0.330226 MAX 0.355092 PROXIES: TOTAL 1075 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100142 LOAD: AVG 0.330226 MAX 0.348485 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100142 LDB: =============== DONE WITH MIGRATION ================ 100142 Info: useSync: 1 useProxySync: 0 PRESSURE: 49015500 -258.625 214.938 268.297 214.938 96.4167 -66.1538 268.297 -66.1538 339.79 GPRESSURE: 49015500 -263.964 349.831 39.6279 194.084 184.297 -157.409 185.389 63.9067 324.686 PRESSAVG: 49015500 -58.4356 41.6564 12.3338 41.6564 25.3829 16.5659 12.3338 16.5659 -16.4051 GPRESSAVG: 49015500 -58.5198 42.6858 11.0577 41.2 28.1798 17.6587 13.6876 17.1505 -14.1059 TIMING: 49015500 CPU: 100141, 0.00990497/step Wall: 100141, 0.00990496/step, 2.70873 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49015500 1868.0947 10511.6782 6873.7776 96.0772 -81338.4939 509.5461 0.0000 0.0000 24586.7602 -36892.5598 312.4517 -61479.3200 -36707.7357 310.4556 59.1941 81.6732 350296.2014 -16.4859 -14.8153 PRESSURE: 49016000 362.722 4.64065 -45.626 4.64065 -94.566 -238.914 -45.626 -238.914 612.616 GPRESSURE: 49016000 192.196 0.965279 -141.316 -150.622 16.185 -114.674 -4.19307 15.8062 695.9 PRESSAVG: 49016000 -6.03551 20.5619 -47.564 20.5619 16.0532 9.83936 -47.564 9.83936 -21.5002 GPRESSAVG: 49016000 -3.11398 19.7693 -47.0958 20.6714 14.1265 9.14124 -50.2039 10.0084 -21.666 TIMING: 49016000 CPU: 100146, 0.00972679/step Wall: 100146, 0.00972679/step, 2.65866 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49016000 1898.3545 10402.5383 6885.1009 98.3524 -81666.3461 767.1542 0.0000 0.0000 24170.4499 -37444.3959 307.1612 -61614.8458 -37264.7934 310.0551 293.5904 301.4268 349672.3027 -3.8275 -3.5512 PRESSURE: 49016500 188.275 -70.8626 -99.3637 -70.8626 -132.549 187.576 -99.3637 187.576 622.863 GPRESSURE: 49016500 301.178 16.7734 -90.4877 -205.244 -151.94 247.278 -383.134 198.141 645.246 PRESSAVG: 49016500 -12.2449 -41.9433 -17.4805 -41.9433 9.2148 -9.13999 -17.4805 -9.13999 -21.1322 GPRESSAVG: 49016500 -12.2052 -42.0765 -18.2175 -43.586 9.10358 -7.52741 -17.0487 -8.67869 -20.6374 TIMING: 49016500 CPU: 100151, 0.00965709/step Wall: 100151, 0.00965709/step, 2.63826 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49016500 1911.3199 10387.6250 6809.3456 88.9598 -81534.7723 790.1798 0.0000 0.0000 24213.9074 -37333.4347 307.7135 -61547.3421 -37157.0959 309.3257 226.1960 264.8279 350885.0009 -8.0541 -7.9130 LDB: ============= START OF LOAD BALANCING ============== 100157 LDB: ============== END OF LOAD BALANCING =============== 100157 LDB: =============== DONE WITH MIGRATION ================ 100157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100157 LDB: Largest compute 107 load 0.045208 is 13.7% of average load 0.329559 LDB: Average compute 0.012400 is 3.8% of average load 0.329559 LDB: TIME 100157 LOAD: AVG 0.329559 MAX 0.366372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100157 LOAD: AVG 0.329559 MAX 0.366372 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100157 LOAD: AVG 0.329559 MAX 0.348428 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100157 LDB: =============== DONE WITH MIGRATION ================ 100157 Info: useSync: 1 useProxySync: 0 PRESSURE: 49017000 185.93 -196.23 -179.339 -196.23 90.0457 257.58 -179.339 257.58 -201.944 GPRESSURE: 49017000 143.501 -136.431 -158.143 44.5462 136.036 136.898 -201.426 268.307 -115.865 PRESSAVG: 49017000 -17.171 -5.93009 15.873 -5.93009 47.1641 7.71429 15.873 7.71429 22.7076 GPRESSAVG: 49017000 -14.4231 -5.17051 16.2672 -4.41931 48.4791 7.60589 16.093 7.92361 21.4221 TIMING: 49017000 CPU: 100156, 0.00967143/step Wall: 100156, 0.00967143/step, 2.64084 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49017000 1877.6700 10503.4215 6837.1930 82.0015 -81648.8345 852.3694 0.0000 0.0000 24180.0515 -37316.1276 307.2832 -61496.1790 -37146.0932 308.6819 24.6772 54.5573 351546.2942 17.5669 18.4927 PRESSURE: 49017500 495.426 391.095 47.6297 391.095 133.101 124.959 47.6297 124.959 590.937 GPRESSURE: 49017500 543.842 575.355 -52.335 327.926 48.0991 -43.0564 59.5486 163.634 662.125 PRESSAVG: 49017500 -1.59771 64.2121 -50.9045 64.2121 64.4526 26.3812 -50.9045 26.3812 -15.9428 GPRESSAVG: 49017500 -1.25535 63.7463 -50.3986 65.1823 64.2799 25.4924 -51.7905 23.8434 -16.9975 TIMING: 49017500 CPU: 100161, 0.00974505/step Wall: 100161, 0.00974505/step, 2.65959 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49017500 1891.0608 10320.7259 6848.7821 92.5683 -81662.7273 807.0658 0.0000 0.0000 24414.5757 -37287.9487 310.2636 -61702.5244 -37105.1479 308.4544 406.4879 418.0222 350744.6963 15.6374 15.3424 PRESSURE: 49018000 -429.833 299.01 36.2533 299.01 -347.232 12.2957 36.2533 12.2957 -374.967 GPRESSURE: 49018000 -621.105 398.94 94.8618 237.486 -192.871 -21.7837 -73.6826 72.7757 -271.468 PRESSAVG: 49018000 -56.2993 60.3626 28.4354 60.3626 37.3217 38.7738 28.4354 38.7738 9.85317 GPRESSAVG: 49018000 -57.3582 60.4289 27.2109 59.4104 38.8541 37.2606 27.5494 38.9878 8.54237 TIMING: 49018000 CPU: 100166, 0.00973605/step Wall: 100166, 0.00973605/step, 2.65578 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49018000 1957.5619 10479.4042 6827.6087 88.7653 -81167.9924 569.5264 0.0000 0.0000 24403.1883 -36841.9375 310.1189 -61245.1258 -36660.5076 310.2734 -384.0107 -361.8147 351193.3678 -3.0415 -3.3206 PRESSURE: 49018500 203.944 57.9038 -216.759 57.9038 -157.007 -196.195 -216.759 -196.195 -341.283 GPRESSURE: 49018500 149.869 152.886 -189.473 14.2831 -226.206 -90.1674 -281.479 -206.119 -224.97 PRESSAVG: 49018500 -1.40156 63.2465 -27.5926 63.2465 11.1587 20.1692 -27.5926 20.1692 -36.7727 GPRESSAVG: 49018500 -1.50122 62.9808 -26.7019 63.6922 11.5817 19.4714 -25.4337 21.6763 -35.8723 TIMING: 49018500 CPU: 100170, 0.00968484/step Wall: 100170, 0.00968484/step, 2.64046 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49018500 1975.8017 10657.2897 6878.6385 86.8352 -81457.3085 635.7753 0.0000 0.0000 24774.1091 -36448.8590 314.8326 -61222.9681 -36271.1703 312.1144 -98.1153 -100.4357 350456.7150 -9.0052 -8.5973 LDB: ============= START OF LOAD BALANCING ============== 100173 LDB: ============== END OF LOAD BALANCING =============== 100173 LDB: =============== DONE WITH MIGRATION ================ 100173 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100173 LDB: Largest compute 2547 load 0.044622 is 13.6% of average load 0.328813 LDB: Average compute 0.012436 is 3.8% of average load 0.328813 LDB: TIME 100173 LOAD: AVG 0.328813 MAX 0.352309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100173 LOAD: AVG 0.328813 MAX 0.352309 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100173 LOAD: AVG 0.328813 MAX 0.347782 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100173 LDB: =============== DONE WITH MIGRATION ================ 100173 Info: useSync: 1 useProxySync: 0 PRESSURE: 49019000 37.7503 157.172 -705.266 157.172 776.74 -309.511 -705.266 -309.511 535.949 GPRESSURE: 49019000 191.286 143.197 -576.425 194.219 742.075 -167.496 -632.611 -569.341 427.407 PRESSAVG: 49019000 -28.1076 84.4685 -21.0973 84.4685 35.6485 25.4996 -21.0973 25.4996 12.5278 GPRESSAVG: 49019000 -26.5785 86.4012 -21.1149 84.333 35.1167 25.9775 -20.322 24.6501 12.1364 TIMING: 49019000 CPU: 100175, 0.00976564/step Wall: 100175, 0.00976564/step, 2.66114 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49019000 1895.9189 10447.9243 6852.0616 93.8006 -81764.8284 929.4233 0.0000 0.0000 24543.2701 -37002.4296 311.8991 -61545.6997 -36818.9503 312.2865 450.1463 453.5894 350284.7599 6.6896 6.8915 PRESSURE: 49019500 -417.592 117.629 -69.226 117.629 -44.1266 612.997 -69.226 612.997 101.805 GPRESSURE: 49019500 -346.795 183.18 -59.3569 81.0657 -51.4521 557.347 -72.9764 537.969 146.605 PRESSAVG: 49019500 -85.3576 5.28876 26.1088 5.28876 12.13 32.1558 26.1088 32.1558 2.12616 GPRESSAVG: 49019500 -84.2142 6.34526 27.9989 5.50853 13.2886 31.9898 23.0372 32.899 2.26063 TIMING: 49019500 CPU: 100180, 0.00977052/step Wall: 100180, 0.00977052/step, 2.66111 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49019500 1921.4719 10351.8646 6846.5205 93.8068 -81503.6821 782.3752 0.0000 0.0000 24288.3573 -37219.2858 308.6596 -61507.6431 -37047.8653 310.9263 -119.9712 -83.8808 350462.1222 -23.7005 -22.8883 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 129.266 35.6017 -99.486 35.6017 -15.7804 -239.672 -99.486 -239.672 -625.182 GPRESSURE: 49020000 27.0533 94.9305 -48.5073 -20.7223 11.1751 -411.776 -223.854 -89.4432 -481.752 PRESSAVG: 49020000 -5.33434 30.0466 -30.2662 30.0466 50.2489 14.5322 -30.2662 14.5322 7.37892 GPRESSAVG: 49020000 -6.02015 29.2619 -30.4345 31.2891 50.764 13.5742 -29.4636 13.1525 8.16502 TIMING: 49020000 CPU: 100185, 0.00973465/step Wall: 100185, 0.00973465/step, 2.64999 hours remaining, 3952.394531 MB of memory 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 1889.9603 10335.9477 6843.2069 90.4671 -81441.8724 679.0931 0.0000 0.0000 24520.9870 -37082.2103 311.6159 -61603.1972 -36911.3177 309.2050 -170.5656 -147.8411 350555.4839 17.4312 17.6363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49020000 LDB: ============= START OF LOAD BALANCING ============== 100188 LDB: ============== END OF LOAD BALANCING =============== 100188 LDB: =============== DONE WITH MIGRATION ================ 100188 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100189 LDB: Largest compute 107 load 0.047733 is 14.5% of average load 0.329584 LDB: Average compute 0.012423 is 3.8% of average load 0.329584 LDB: TIME 100189 LOAD: AVG 0.329584 MAX 0.354698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100189 LOAD: AVG 0.329584 MAX 0.354698 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100189 LOAD: AVG 0.329584 MAX 0.349122 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100189 LDB: =============== DONE WITH MIGRATION ================ 100189 Info: useSync: 1 useProxySync: 0 PRESSURE: 49020500 388.487 84.0866 250.57 84.0866 566.175 -143.794 250.57 -143.794 -500.425 GPRESSURE: 49020500 459.855 -40.7543 292.476 163.742 322.966 -32.0501 215.086 -120.164 -268.468 PRESSAVG: 49020500 -6.59714 55.3276 31.8177 55.3276 17.3405 4.85668 31.8177 4.85668 8.43127 GPRESSAVG: 49020500 -5.64447 55.4466 30.7513 54.9042 19.5632 3.82485 31.5924 6.64659 8.39987 TIMING: 49020500 CPU: 100190, 0.00973733/step Wall: 100190, 0.00973733/step, 2.64936 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49020500 1838.0678 10339.3673 6855.2898 93.5836 -81420.5426 776.4969 0.0000 0.0000 24514.6789 -37003.0583 311.5357 -61517.7372 -36826.8572 310.7255 151.4124 171.4511 350897.3546 6.3916 7.4395 PRESSURE: 49021000 21.1292 -63.1979 409.123 -63.1979 150.693 0.456199 409.123 0.456199 -412.401 GPRESSURE: 49021000 -9.46967 -241.688 264.399 119.916 220.344 93.4626 301.635 -121.917 -372.557 PRESSAVG: 49021000 -18.1676 18.006 17.9541 18.006 -1.15056 39.5183 17.9541 39.5183 -20.7543 GPRESSAVG: 49021000 -20.9129 18.8851 19.9683 18.0129 0.120576 39.5752 18.3202 39.4165 -19.1908 TIMING: 49021000 CPU: 100195, 0.00972296/step Wall: 100195, 0.00972296/step, 2.64411 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49021000 1885.1862 10317.0542 6858.5264 92.8513 -81548.7216 688.1270 0.0000 0.0000 24527.0476 -37179.9289 311.6929 -61706.9764 -37007.8234 309.5156 -80.1929 -53.8940 350670.6412 -13.3575 -13.3277 PRESSURE: 49021500 -361.755 60.9679 -177.87 60.9679 -566.726 -501.668 -177.87 -501.668 58.0755 GPRESSURE: 49021500 -323.992 -45.3848 -180.753 207.292 -433.869 -322.262 -303.692 -639.88 -17.7999 PRESSAVG: 49021500 -52.1576 -25.2593 15.1925 -25.2593 45.2544 37.1168 15.1925 37.1168 2.36225 GPRESSAVG: 49021500 -50.0272 -23.4753 12.9233 -26.9427 43.4443 37.7961 15.1988 38.0385 1.80796 TIMING: 49021500 CPU: 100200, 0.00974344/step Wall: 100200, 0.00974344/step, 2.64832 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49021500 1896.2200 10490.9356 6858.5194 88.0669 -81619.9788 787.9156 0.0000 0.0000 24216.6515 -37281.6698 307.7484 -61498.3213 -37122.0474 309.3352 -290.1354 -258.5535 350499.0366 -1.5136 -1.5917 LDB: ============= START OF LOAD BALANCING ============== 100204 LDB: ============== END OF LOAD BALANCING =============== 100204 LDB: =============== DONE WITH MIGRATION ================ 100204 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100204 LDB: Largest compute 100 load 0.045526 is 13.8% of average load 0.329223 LDB: Average compute 0.012419 is 3.8% of average load 0.329223 LDB: TIME 100204 LOAD: AVG 0.329223 MAX 0.358746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100204 LOAD: AVG 0.329223 MAX 0.358746 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100204 LOAD: AVG 0.329223 MAX 0.348755 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100204 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100204 PRESSURE: 49022000 -270.45 259.703 -15.7532 259.703 -259.464 277.785 -15.7532 277.785 -529.313 GPRESSURE: 49022000 -259.221 212.612 13.9781 369.896 -258.652 330.994 -70.3713 95.418 -528.174 PRESSAVG: 49022000 -97.6822 31.3032 -27.3614 31.3032 68.2898 33.1407 -27.3614 33.1407 12.9867 GPRESSAVG: 49022000 -98.6905 30.9393 -27.3502 31.1749 66.3769 31.8883 -26.6765 32.6761 13.0193 TIMING: 49022000 CPU: 100204, 0.00975605/step Wall: 100204, 0.00975605/step, 2.65039 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49022000 1894.3127 10488.1716 6917.3109 88.1646 -81176.5316 475.6808 0.0000 0.0000 24371.5990 -36941.2921 309.7175 -61312.8911 -36762.9945 310.0132 -353.0757 -348.6825 350814.0048 -5.4686 -6.4314 PRESSURE: 49022500 -810.26 5.62314 409.332 5.62314 -688.375 -99.6847 409.332 -99.6847 78.7284 GPRESSURE: 49022500 -796.305 79.6527 400.095 -32.8815 -471.41 -72.8231 545.885 -65.068 -66.5553 PRESSAVG: 49022500 -27.871 -27.932 26.6776 -27.932 48.2781 32.6564 26.6776 32.6564 -16.6532 GPRESSAVG: 49022500 -30.2288 -26.4876 25.2074 -27.9922 49.0413 32.8993 25.9868 32.4204 -16.1263 TIMING: 49022500 CPU: 100209, 0.00969932/step Wall: 100209, 0.00969932/step, 2.63363 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49022500 1919.2935 10547.2030 6845.9138 90.8871 -81588.4478 512.8079 0.0000 0.0000 24585.6086 -37086.7339 312.4371 -61672.3425 -36905.8715 311.2665 -473.3022 -444.7567 350421.3567 1.2513 0.8954 PRESSURE: 49023000 -71.2561 -4.96402 -184.285 -4.96402 -606.19 435.482 -184.285 435.482 -577.473 GPRESSURE: 49023000 11.2162 58.3865 -231.868 42.0275 -609.028 287.444 -38.3954 403.115 -578.758 PRESSAVG: 49023000 -73.2958 32.7457 -17.0468 32.7457 10.8902 -15.2062 -17.0468 -15.2062 -18.0102 GPRESSAVG: 49023000 -73.1721 32.9566 -17.4835 33.0616 11.6413 -12.3374 -16.3245 -14.6725 -16.8979 TIMING: 49023000 CPU: 100214, 0.00975572/step Wall: 100214, 0.00975572/step, 2.64759 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49023000 1949.5605 10525.6355 6896.0385 87.8930 -81776.1987 647.8993 0.0000 0.0000 24261.1645 -37408.0074 308.3140 -61669.1719 -37232.7767 309.8051 -418.3064 -392.1902 350530.0374 -26.8053 -26.1429 LDB: ============= START OF LOAD BALANCING ============== 100219 LDB: ============== END OF LOAD BALANCING =============== 100219 LDB: =============== DONE WITH MIGRATION ================ 100219 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100220 LDB: Largest compute 136 load 0.044413 is 13.5% of average load 0.330055 LDB: Average compute 0.012467 is 3.8% of average load 0.330055 LDB: TIME 100220 LOAD: AVG 0.330055 MAX 0.357427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100220 LOAD: AVG 0.330055 MAX 0.357427 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100220 LOAD: AVG 0.330055 MAX 0.349537 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100220 LDB: =============== DONE WITH MIGRATION ================ 100220 Info: useSync: 1 useProxySync: 0 PRESSURE: 49023500 14.4581 -119.201 -438.507 -119.201 -352.342 136.263 -438.507 136.263 -792.63 GPRESSURE: 49023500 -4.28287 -183.552 -429.596 -218.509 -342.464 59.2254 -517.186 -12.0184 -650.651 PRESSAVG: 49023500 21.0155 -37.2208 -14.9894 -37.2208 -8.23875 40.5787 -14.9894 40.5787 44.6987 GPRESSAVG: 49023500 20.475 -37.8777 -14.4543 -35.7678 -7.17833 39.3493 -16.1448 38.4216 44.8041 TIMING: 49023500 CPU: 100219, 0.00970056/step Wall: 100219, 0.00970056/step, 2.63128 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49023500 1932.2711 10298.9131 6943.7959 91.6775 -81497.5632 656.1501 0.0000 0.0000 24311.8428 -37262.9127 308.9581 -61574.7555 -37098.7820 309.5253 -376.8380 -332.4661 351430.8485 19.1585 19.3669 PRESSURE: 49024000 -84.7238 -55.1923 156.356 -55.1923 93.4842 -288.303 156.356 -288.303 -16.0741 GPRESSURE: 49024000 7.48084 -44.0213 166.29 -132.7 7.47262 -230.732 220.846 -29.6092 59.9277 PRESSAVG: 49024000 21.2534 -50.9714 31.3058 -50.9714 -24.391 -35.5596 31.3058 -35.5596 -15.2076 GPRESSAVG: 49024000 24.1662 -50.8015 32.4336 -52.4108 -23.4307 -35.869 34.3516 -34.447 -13.9513 TIMING: 49024000 CPU: 100224, 0.00968467/step Wall: 100224, 0.00968467/step, 2.62562 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49024000 1903.8647 10449.6782 6872.6908 78.6426 -81392.0442 574.9102 0.0000 0.0000 24156.7904 -37355.4673 306.9876 -61512.2577 -37189.2200 308.4383 -2.4379 24.9604 349686.5171 -6.1151 -4.4053 PRESSURE: 49024500 232.597 232.381 -276.085 232.381 -355.643 63.0682 -276.085 63.0682 105.678 GPRESSURE: 49024500 115.403 94.8667 -315.633 197.558 -349.409 252.665 -147.152 -166.469 187.588 PRESSAVG: 49024500 49.6099 -45.8333 41.2406 -45.8333 -20.8044 -17.6844 41.2406 -17.6844 -19.6348 GPRESSAVG: 49024500 47.7026 -47.7789 42.2418 -45.545 -20.3058 -18.3081 41.7327 -17.3112 -21.0133 TIMING: 49024500 CPU: 100229, 0.00970244/step Wall: 100229, 0.00970244/step, 2.62909 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49024500 1849.7920 10473.7458 6908.6375 74.1415 -81365.3802 565.1052 0.0000 0.0000 24418.2054 -37075.7528 310.3097 -61493.9582 -36889.5057 309.8756 -5.7891 -15.4725 350271.1381 3.0569 2.1278 LDB: ============= START OF LOAD BALANCING ============== 100235 LDB: ============== END OF LOAD BALANCING =============== 100235 LDB: =============== DONE WITH MIGRATION ================ 100235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100235 LDB: Largest compute 2621 load 0.044146 is 13.3% of average load 0.331127 LDB: Average compute 0.012482 is 3.8% of average load 0.331127 LDB: TIME 100235 LOAD: AVG 0.331127 MAX 0.363251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100235 LOAD: AVG 0.331127 MAX 0.363251 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100235 LOAD: AVG 0.331127 MAX 0.350719 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100235 LDB: =============== DONE WITH MIGRATION ================ 100235 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49025000 WRITING COORDINATES TO RESTART FILE AT STEP 49025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49025000 213.982 514.196 -315.287 514.196 168.324 -151.474 -315.287 -151.474 170.948 GPRESSURE: 49025000 220.654 441.576 -41.7307 591.542 250.34 -43.6422 -236.66 -132.996 120.892 PRESSAVG: 49025000 -36.8408 67.4124 31.9972 67.4124 8.89789 4.93888 31.9972 4.93888 -19.3757 GPRESSAVG: 49025000 -37.9704 67.7241 31.0281 69.52 10.5644 5.76079 34.9294 4.86679 -19.2898 TIMING: 49025000 CPU: 100234, 0.0097968/step Wall: 100234, 0.0097968/step, 2.6533 hours remaining, 3952.394531 MB of memory 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 1881.4043 10394.6701 6915.9927 85.9801 -81885.2707 809.5408 0.0000 0.0000 24455.5557 -37342.1270 310.7844 -61797.6827 -37156.5971 310.0057 184.4181 197.2952 349696.3187 -15.7729 -15.5653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49025000 PRESSURE: 49025500 -632.015 197.205 -4.23463 197.205 -331.219 215.908 -4.23463 215.908 -553.626 GPRESSURE: 49025500 -504.739 306.825 -65.5448 329.22 -310.541 199.015 66.9237 296.544 -586.554 PRESSAVG: 49025500 -7.02683 52.8137 -27.6887 52.8137 -6.75339 -12.7827 -27.6887 -12.7827 20.0387 GPRESSAVG: 49025500 -6.11178 51.3566 -26.7093 53.8411 -7.51746 -10.3957 -29.6767 -15.4339 22.6628 TIMING: 49025500 CPU: 100239, 0.00973/step Wall: 100239, 0.00973/step, 2.63386 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49025500 1891.7275 10394.0070 6935.4285 81.5045 -81254.9777 437.2145 0.0000 0.0000 24389.3443 -37125.7515 309.9430 -61515.0958 -36940.6501 309.6156 -505.6199 -467.2778 352081.2962 2.0862 3.0112 PRESSURE: 49026000 -329.6 113.205 230.886 113.205 -513.042 6.52414 230.886 6.52414 -237.443 GPRESSURE: 49026000 -266.688 102.536 226.617 55.8207 -426.99 65.5265 80.7695 -140.657 -268.765 PRESSAVG: 49026000 -68.0302 20.769 29.9976 20.769 44.9405 28.4516 29.9976 28.4516 24.0942 GPRESSAVG: 49026000 -68.1207 21.3215 30.518 18.8226 45.8892 28.7077 29.4475 28.5352 24.1775 TIMING: 49026000 CPU: 100243, 0.00964493/step Wall: 100243, 0.00964493/step, 2.60949 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49026000 1915.0186 10330.2359 6875.1164 92.6105 -81462.2947 546.9987 0.0000 0.0000 24357.4560 -37344.8585 309.5377 -61702.3145 -37164.3104 309.9550 -360.0283 -320.8143 350746.8466 0.3349 0.6487 PRESSURE: 49026500 -2.72641 317.314 -57.3975 317.314 -383.508 -13.3036 -57.3975 -13.3036 -445.243 GPRESSURE: 49026500 -75.0695 471.565 -42.931 226.815 -303.599 -25.1781 17.6483 14.0729 -297.325 PRESSAVG: 49026500 10.9358 -6.27887 -24.9628 -6.27887 11.2822 29.698 -24.9628 29.698 24.517 GPRESSAVG: 49026500 10.9025 -6.26324 -25.6871 -6.0409 10.5202 29.7505 -24.0565 28.6911 25.7252 TIMING: 49026500 CPU: 100248, 0.00972171/step Wall: 100248, 0.00972171/step, 2.62891 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49026500 1907.1234 10324.6239 6896.9034 80.8328 -81477.8658 699.2290 0.0000 0.0000 24436.2159 -37132.9374 310.5386 -61569.1532 -36962.8448 309.6497 -277.1593 -225.3312 350729.6490 15.5783 15.7160 LDB: ============= START OF LOAD BALANCING ============== 100250 LDB: ============== END OF LOAD BALANCING =============== 100250 LDB: =============== DONE WITH MIGRATION ================ 100250 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100251 LDB: Largest compute 100 load 0.045887 is 13.9% of average load 0.329854 LDB: Average compute 0.012453 is 3.8% of average load 0.329854 LDB: TIME 100251 LOAD: AVG 0.329854 MAX 0.360116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100251 LOAD: AVG 0.329854 MAX 0.360116 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100251 LOAD: AVG 0.329854 MAX 0.348045 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100251 LDB: =============== DONE WITH MIGRATION ================ 100251 Info: useSync: 1 useProxySync: 0 PRESSURE: 49027000 38.358 288.832 345.443 288.832 -329.739 33.569 345.443 33.569 92.1968 GPRESSURE: 49027000 120.891 259.711 283.835 341.351 -121.286 3.55022 241.836 288.113 -121.918 PRESSAVG: 49027000 -58.6866 3.89934 -20.1663 3.89934 24.4406 12.6575 -20.1663 12.6575 -0.809377 GPRESSAVG: 49027000 -58.5892 2.75114 -20.5557 1.32138 25.1646 12.6 -22.0008 15.2461 -1.68371 TIMING: 49027000 CPU: 100253, 0.00973404/step Wall: 100253, 0.00973404/step, 2.6309 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49027000 1911.4234 10441.2586 6859.0051 84.8335 -81402.0706 681.3519 0.0000 0.0000 24496.4804 -36927.7177 311.3045 -61424.1981 -36735.7736 310.4483 -66.3949 -40.7711 350392.7873 -11.6851 -11.7028 PRESSURE: 49027500 534.157 -111.774 42.6176 -111.774 -36.09 -141.988 42.6176 -141.988 328.902 GPRESSURE: 49027500 538.782 75.6175 -52.0576 -157.375 62.63 -200.79 3.54632 -145.433 269.957 PRESSAVG: 49027500 16.4313 -18.0265 28.3252 -18.0265 -22.9442 40.6198 28.3252 40.6198 -9.70162 GPRESSAVG: 49027500 17.5017 -17.6517 28.9277 -18.8654 -23.3501 39.3878 30.9193 41.1426 -11.1166 TIMING: 49027500 CPU: 100258, 0.00968982/step Wall: 100258, 0.00968982/step, 2.6176 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49027500 1929.1315 10541.9415 6876.4938 76.1596 -81700.9718 901.1450 0.0000 0.0000 24324.5160 -37051.5845 309.1191 -61376.1005 -36880.3668 310.5125 275.6566 290.4562 350116.9687 -5.4049 -5.6550 PRESSURE: 49028000 276.918 -228.953 416.409 -228.953 65.6442 198.851 416.409 198.851 392.968 GPRESSURE: 49028000 293.209 -123.509 416.855 -118.223 139.357 208.416 291.147 -35.2617 367.197 PRESSAVG: 49028000 11.4634 -29.6044 33.3521 -29.6044 19.3702 30.3775 33.3521 30.3775 6.51272 GPRESSAVG: 49028000 10.8301 -30.4393 32.9727 -30.3848 18.5931 30.2171 34.7737 29.7535 7.39175 TIMING: 49028000 CPU: 100263, 0.00973158/step Wall: 100263, 0.00973158/step, 2.62753 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49028000 1896.0354 10500.4003 6853.5866 96.7934 -81814.0306 943.6077 0.0000 0.0000 24464.8122 -37058.7950 310.9020 -61523.6072 -36873.4951 310.5467 245.1767 266.5880 350277.5839 12.4488 12.2717 LDB: ============= START OF LOAD BALANCING ============== 100266 LDB: ============== END OF LOAD BALANCING =============== 100266 LDB: =============== DONE WITH MIGRATION ================ 100266 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100266 LDB: Largest compute 2601 load 0.044817 is 13.6% of average load 0.329652 LDB: Average compute 0.012404 is 3.8% of average load 0.329652 LDB: TIME 100266 LOAD: AVG 0.329652 MAX 0.354617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100266 LOAD: AVG 0.329652 MAX 0.354617 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100266 LOAD: AVG 0.329652 MAX 0.348878 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100266 LDB: =============== DONE WITH MIGRATION ================ 100266 Info: useSync: 1 useProxySync: 0 PRESSURE: 49028500 -500.221 28.6577 -227.398 28.6577 -236.876 -300.296 -227.398 -300.296 -344.83 GPRESSURE: 49028500 -411.955 55.4659 -109.302 160.048 -334.845 -376.98 -251.098 -126.832 -335.305 PRESSAVG: 49028500 -30.0453 -12.1804 36.0118 -12.1804 -34.1051 44.5625 36.0118 44.5625 10.2823 GPRESSAVG: 49028500 -29.4703 -10.5808 35.8359 -12.0127 -36.3889 46.6487 35.904 42.2449 9.7983 TIMING: 49028500 CPU: 100268, 0.00963626/step Wall: 100268, 0.00963626/step, 2.60045 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49028500 1922.1420 10494.4591 6955.8103 90.1066 -81334.1394 574.9248 0.0000 0.0000 24268.6149 -37028.0817 308.4087 -61296.6966 -36845.1190 310.7122 -360.6419 -360.7017 350432.2219 -17.9560 -18.6870 PRESSURE: 49029000 -379.791 129.677 -435.456 129.677 -49.7692 492.402 -435.456 492.402 662.649 GPRESSURE: 49029000 -294.595 98.6023 -295.234 87.8831 -128.524 541.853 -513.18 426.536 662.429 PRESSAVG: 49029000 13.0046 24.1324 -40.3593 24.1324 24.6476 7.48542 -40.3593 7.48542 11.8694 GPRESSAVG: 49029000 13.1783 23.8318 -40.4075 23.398 24.249 6.41431 -40.7177 8.25493 11.6775 TIMING: 49029000 CPU: 100272, 0.00972173/step Wall: 100272, 0.00972173/step, 2.62217 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49029000 1843.4402 10361.3216 6877.3647 90.1145 -81619.6440 660.0161 0.0000 0.0000 24510.7758 -37276.6110 311.4861 -61787.3868 -37105.7876 310.1935 77.6961 79.7697 350036.5088 16.5072 16.3683 PRESSURE: 49029500 -500.89 24.688 148.937 24.688 -389.638 -182.326 148.937 -182.326 -49.5181 GPRESSURE: 49029500 -481.312 98.9438 6.9427 330.044 -301.831 3.89103 57.7308 -191.84 -31.2097 PRESSAVG: 49029500 18.2291 22.6539 10.7594 22.6539 -18.2869 3.96515 10.7594 3.96515 24.6988 GPRESSAVG: 49029500 19.557 24.5252 10.6583 24.8935 -17.2739 5.04432 12.8052 3.16614 25.1306 TIMING: 49029500 CPU: 100277, 0.00970561/step Wall: 100277, 0.00970561/step, 2.61647 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49029500 1867.9965 10339.2283 6854.6407 86.7799 -81537.5980 677.3603 0.0000 0.0000 24526.8504 -37184.7419 311.6904 -61711.5923 -36999.0567 310.1200 -313.3488 -271.4507 350503.6923 8.2137 9.1379 LDB: ============= START OF LOAD BALANCING ============== 100281 LDB: ============== END OF LOAD BALANCING =============== 100281 LDB: =============== DONE WITH MIGRATION ================ 100281 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100282 LDB: Largest compute 107 load 0.042927 is 13.1% of average load 0.328778 LDB: Average compute 0.012418 is 3.8% of average load 0.328778 LDB: TIME 100282 LOAD: AVG 0.328778 MAX 0.35256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100282 LOAD: AVG 0.328778 MAX 0.35256 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100282 LOAD: AVG 0.328778 MAX 0.348002 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100282 LDB: =============== DONE WITH MIGRATION ================ 100282 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 -466.209 173.165 -231.136 173.165 -276.023 -392.332 -231.136 -392.332 -608.926 GPRESSURE: 49030000 -342.065 116.651 -180.976 202.77 -343.75 -444.315 -89.1971 -387.65 -650.7 PRESSAVG: 49030000 -4.69355 38.7645 35.2464 38.7645 20.4027 48.4209 35.2464 48.4209 19.7824 GPRESSAVG: 49030000 -4.9635 37.7742 33.8015 37.6397 20.6196 46.2446 34.8021 48.6442 20.5317 TIMING: 49030000 CPU: 100282, 0.0097805/step Wall: 100282, 0.0097805/step, 2.6353 hours remaining, 3952.394531 MB of memory 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 1965.1784 10366.3308 6914.1410 81.1192 -81602.8067 644.5064 0.0000 0.0000 24450.9639 -37180.5671 310.7260 -61631.5309 -36995.1580 311.1576 -450.3862 -445.5051 351228.3615 11.8305 12.0626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49030000 PRESSURE: 49030500 -231.769 -252.864 136.792 -252.864 158.503 -48.1211 136.792 -48.1211 198.86 GPRESSURE: 49030500 -198.254 -363.782 232.708 -206.582 95.1256 5.04571 52.3167 -83.3941 221.249 PRESSAVG: 49030500 -0.797234 65.8711 51.9235 65.8711 -3.49397 -29.6243 51.9235 -29.6243 2.39048 GPRESSAVG: 49030500 0.542222 65.7239 51.7741 64.2988 -4.32628 -30.8925 52.3471 -30.5015 2.22658 TIMING: 49030500 CPU: 100287, 0.00982213/step Wall: 100287, 0.00982212/step, 2.64515 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49030500 1864.5358 10450.3639 6916.4586 71.0743 -81283.6444 376.5448 0.0000 0.0000 24534.0510 -37070.6159 311.7819 -61604.6669 -36895.9016 309.9825 41.8645 39.3735 350756.9543 -0.6336 -0.5192 PRESSURE: 49031000 -188.337 -108.412 -118.016 -108.412 678.226 -362.15 -118.016 -362.15 -491.091 GPRESSURE: 49031000 -136.083 -48.8361 -98.5107 -52.6369 615.161 -258.422 33.0397 -346.281 -381.76 PRESSAVG: 49031000 12.4359 -10.4866 34.4616 -10.4866 -67.9823 11.4673 34.4616 11.4673 -7.83126 GPRESSAVG: 49031000 11.8293 -10.3765 34.4815 -12.3659 -67.5288 11.4194 35.148 9.3359 -8.93627 TIMING: 49031000 CPU: 100292, 0.00982714/step Wall: 100292, 0.00982714/step, 2.64514 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49031000 1883.5412 10386.2070 6947.2661 82.3791 -81600.5811 733.4308 0.0000 0.0000 24501.3574 -37066.3995 311.3664 -61567.7569 -36885.5878 309.9786 -0.4007 32.4395 350783.5075 -21.1259 -21.5452 LDB: ============= START OF LOAD BALANCING ============== 100297 LDB: ============== END OF LOAD BALANCING =============== 100297 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100297 LDB: ============= START OF LOAD BALANCING ============== 100298 LDB: Largest compute 130 load 0.043056 is 13.1% of average load 0.329781 LDB: Average compute 0.012452 is 3.8% of average load 0.329781 LDB: TIME 100298 LOAD: AVG 0.329781 MAX 0.352707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100298 LOAD: AVG 0.329781 MAX 0.352707 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100298 LOAD: AVG 0.329781 MAX 0.348888 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100298 LDB: =============== DONE WITH MIGRATION ================ 100298 Info: useSync: 1 useProxySync: 0 PRESSURE: 49031500 -41.3131 0.368272 200.101 0.368272 71.8517 164.99 200.101 164.99 389.692 GPRESSURE: 49031500 -31.5247 78.1824 167.157 69.732 101.318 34.2514 109.55 144.224 425.492 PRESSAVG: 49031500 0.0251121 0.387595 22.9108 0.387595 -32.1858 -11.9582 22.9108 -11.9582 -24.6715 GPRESSAVG: 49031500 0.0166708 -0.963916 24.2549 -0.0323586 -32.3969 -13.1154 22.5013 -10.5301 -23.4415 TIMING: 49031500 CPU: 100297, 0.00988891/step Wall: 100297, 0.00988891/step, 2.66039 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49031500 1919.8041 10411.8792 6859.6482 91.0783 -81879.6859 937.6661 0.0000 0.0000 24438.0647 -37221.5452 310.5621 -61659.6099 -37053.9730 310.1128 140.0770 165.0951 351048.0112 -18.9441 -18.6072 PRESSURE: 49032000 -131.233 -214.626 137.808 -214.626 279.904 258.379 137.808 258.379 -34.2964 GPRESSURE: 49032000 -98.2357 -303.744 230.357 -31.686 241.889 356.319 -45.7235 249.579 -14.6095 PRESSAVG: 49032000 -8.24959 -12.1359 11.0285 -12.1359 20.0764 11.4783 11.0285 11.4783 -3.77725 GPRESSAVG: 49032000 -8.50755 -12.7638 9.9276 -11.3475 19.9594 12.0721 12.3668 9.90288 -2.30073 TIMING: 49032000 CPU: 100302, 0.00972394/step Wall: 100302, 0.00972394/step, 2.61466 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49032000 1854.4766 10509.3199 6873.8322 98.1753 -81416.2100 620.1127 0.0000 0.0000 24313.1276 -37147.1657 308.9744 -61460.2933 -36979.8357 309.6651 38.1247 43.0147 351556.4622 2.6832 3.0504 PRESSURE: 49032500 -729.484 -45.2721 -152.893 -45.2721 -148.054 168.656 -152.893 168.656 98.0709 GPRESSURE: 49032500 -665.451 -71.9316 -144.147 -272.25 -48.4099 149.363 -232.306 379.124 8.01751 PRESSAVG: 49032500 6.60274 -43.64 14.643 -43.64 49.9199 -7.86329 14.643 -7.86329 -4.57639 GPRESSAVG: 49032500 5.82823 -42.542 14.9094 -45.0143 50.1659 -8.3666 14.3859 -5.34252 -6.33694 TIMING: 49032500 CPU: 100307, 0.00977487/step Wall: 100307, 0.00977487/step, 2.627 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49032500 1858.6068 10505.3426 6896.9767 83.2754 -81148.1160 363.8131 0.0000 0.0000 24510.0588 -36930.0425 311.4770 -61440.1013 -36742.0322 310.2143 -259.8221 -235.2812 351158.2670 17.3154 16.5524 LDB: ============= START OF LOAD BALANCING ============== 100313 LDB: ============== END OF LOAD BALANCING =============== 100313 LDB: =============== DONE WITH MIGRATION ================ 100313 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100313 LDB: Largest compute 2514 load 0.043893 is 13.3% of average load 0.329776 LDB: Average compute 0.012405 is 3.8% of average load 0.329776 LDB: TIME 100313 LOAD: AVG 0.329776 MAX 0.3497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100313 LOAD: AVG 0.329776 MAX 0.3497 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100313 LOAD: AVG 0.329776 MAX 0.34893 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100313 LDB: =============== DONE WITH MIGRATION ================ 100313 Info: useSync: 1 useProxySync: 0 PRESSURE: 49033000 -1055.48 -135.894 -385.178 -135.894 -236.423 -191.351 -385.178 -191.351 349.389 GPRESSURE: 49033000 -763.395 -91.3413 -513.278 -208.723 -437.788 -188.217 -370.913 -24.887 342.333 PRESSAVG: 49033000 -42.14 -12.3016 6.34551 -12.3016 -5.2086 -30.4247 6.34551 -30.4247 -1.74209 GPRESSAVG: 49033000 -40.9842 -13.2646 6.77776 -15.04 -6.17714 -31.5167 6.07816 -31.0774 -1.62488 TIMING: 49033000 CPU: 100312, 0.00974486/step Wall: 100312, 0.00974486/step, 2.61758 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49033000 1898.2789 10512.0459 6899.7289 84.0217 -81518.0349 635.2771 0.0000 0.0000 24446.0509 -37042.6315 310.6636 -61488.6824 -36866.0309 310.0047 -314.1722 -286.2833 351565.6684 -16.3636 -16.2621 PRESSURE: 49033500 -393.38 99.3658 268.184 99.3658 -62.4896 478.228 268.184 478.228 -540.34 GPRESSURE: 49033500 -352.347 204.031 333.489 62.8579 -92.509 440.967 203.742 296.606 -431.07 PRESSAVG: 49033500 -81.5799 -54.5133 16.687 -54.5133 96.23 25.9667 16.687 25.9667 4.47758 GPRESSAVG: 49033500 -80.9742 -52.6931 17.0836 -52.6479 96.0646 26.8096 19.8242 24.927 4.23632 TIMING: 49033500 CPU: 100316, 0.00971219/step Wall: 100316, 0.00971219/step, 2.60745 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49033500 1955.9741 10517.7483 6921.8302 88.8428 -81354.9138 476.1539 0.0000 0.0000 24143.3747 -37250.9899 306.8171 -61394.3645 -37076.0370 309.7031 -332.0700 -291.9755 349800.5429 6.3759 6.4422 PRESSURE: 49034000 -128.078 -354.564 313.231 -354.564 -306.609 110.212 313.231 110.212 -76.3038 GPRESSURE: 49034000 -349.104 -405.75 367.389 -377.838 -85.8908 5.43699 417.697 172.119 6.44292 PRESSAVG: 49034000 -40.5712 8.86488 55.4172 8.86488 48.1798 16.8102 55.4172 16.8102 12.7342 GPRESSAVG: 49034000 -40.5473 8.87858 54.7005 8.87813 48.2514 15.3375 55.8007 17.3262 13.159 TIMING: 49034000 CPU: 100321, 0.00978506/step Wall: 100321, 0.00978506/step, 2.62566 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49034000 1967.8144 10442.4275 6890.1953 88.0424 -81575.3499 646.7332 0.0000 0.0000 24478.5028 -37061.6342 311.0760 -61540.1370 -36892.6919 310.5792 -170.3302 -142.8506 349997.7354 6.7809 6.9544 PRESSURE: 49034500 -201.879 140.943 328.325 140.943 -56.8307 -82.7094 328.325 -82.7094 68.011 GPRESSURE: 49034500 13.7035 121.58 354.604 185.013 -46.322 -108.08 205.007 -321.303 -16.3122 PRESSAVG: 49034500 -80.992 -44.7291 56.9354 -44.7291 60.103 37.1686 56.9354 37.1686 6.48772 GPRESSAVG: 49034500 -79.0194 -44.5841 58.4095 -44.4012 59.8286 37.6772 57.7539 38.2382 6.73945 TIMING: 49034500 CPU: 100326, 0.00978833/step Wall: 100326, 0.00978833/step, 2.62518 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49034500 1897.4298 10409.7139 6883.7867 80.3368 -81508.3463 574.1335 0.0000 0.0000 24269.6985 -37393.2471 308.4225 -61662.9456 -37210.4862 309.0822 -63.5663 -16.3102 349286.4184 -4.8004 -4.1505 LDB: ============= START OF LOAD BALANCING ============== 100328 LDB: ============== END OF LOAD BALANCING =============== 100328 LDB: =============== DONE WITH MIGRATION ================ 100328 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100329 LDB: Largest compute 2615 load 0.044289 is 13.4% of average load 0.331076 LDB: Average compute 0.012491 is 3.8% of average load 0.331076 LDB: TIME 100329 LOAD: AVG 0.331076 MAX 0.361416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100329 LOAD: AVG 0.331076 MAX 0.361416 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100329 LOAD: AVG 0.331076 MAX 0.350357 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100329 LDB: =============== DONE WITH MIGRATION ================ 100329 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 -198.834 -130.175 -21.7 -130.175 346.772 -53.1604 -21.7 -53.1604 141.373 GPRESSURE: 49035000 -44.9896 -51.0332 168.44 -181.313 173.92 150.245 -160.401 -12.7927 123.937 PRESSAVG: 49035000 53.8831 -33.9353 41.5293 -33.9353 -12.2237 -8.16597 41.5293 -8.16597 -16.932 GPRESSAVG: 49035000 51.5716 -32.2919 41.9817 -33.8611 -13.6709 -7.46886 41.5643 -8.2597 -17.0038 TIMING: 49035000 CPU: 100331, 0.00983209/step Wall: 100331, 0.00983209/step, 2.63555 hours remaining, 3952.394531 MB of memory 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 1930.4978 10505.5069 6915.4868 92.0441 -81651.1749 605.7282 0.0000 0.0000 24427.1815 -37174.7295 310.4238 -61601.9110 -36991.9629 308.6217 96.4366 84.2893 350031.4893 8.2425 6.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49035000 PRESSURE: 49035500 99.1726 261.177 -119.297 261.177 177.488 64.5771 -119.297 64.5771 118.607 GPRESSURE: 49035500 197.113 139.289 -61.8914 263.64 77.1345 -96.0475 -226.153 109.56 168.877 PRESSAVG: 49035500 -6.40874 -56.3134 75.5176 -56.3134 62.2611 19.7857 75.5176 19.7857 22.4061 GPRESSAVG: 49035500 -7.10685 -57.9048 77.6072 -57.776 62.0406 19.0523 76.1951 19.6394 24.7015 TIMING: 49035500 CPU: 100336, 0.0096999/step Wall: 100336, 0.0096999/step, 2.59876 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49035500 1879.1113 10486.3338 6889.7123 77.5875 -81608.3644 714.2406 0.0000 0.0000 24444.2347 -37117.1442 310.6405 -61561.3790 -36937.0851 309.6948 131.7561 147.7081 349263.9129 26.0862 26.5451 PRESSURE: 49036000 -293.662 2.07923 381.607 2.07923 537.024 226.232 381.607 226.232 193.069 GPRESSURE: 49036000 -246.111 37.1623 376.532 89.6571 488.645 33.437 335.158 76.9218 242.912 PRESSAVG: 49036000 -68.5175 -48.3016 14.8018 -48.3016 26.9443 -22.6898 14.8018 -22.6898 -16.3087 GPRESSAVG: 49036000 -67.9393 -49.2147 13.6866 -48.3397 26.6236 -21.226 15.2996 -23.4016 -16.8178 TIMING: 49036000 CPU: 100341, 0.00978604/step Wall: 100341, 0.00978604/step, 2.62048 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49036000 1915.6916 10330.2846 6877.6250 96.5641 -81438.1565 427.9251 0.0000 0.0000 24413.3042 -37376.7619 310.2474 -61790.0662 -37187.2144 309.8158 145.4769 161.8151 348495.9138 -19.2940 -19.3778 LDB: ============= START OF LOAD BALANCING ============== 100344 LDB: ============== END OF LOAD BALANCING =============== 100344 LDB: =============== DONE WITH MIGRATION ================ 100344 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100344 LDB: Largest compute 100 load 0.044674 is 13.5% of average load 0.330660 LDB: Average compute 0.012514 is 3.8% of average load 0.330660 LDB: TIME 100344 LOAD: AVG 0.33066 MAX 0.351649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100344 LOAD: AVG 0.33066 MAX 0.351649 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100344 LOAD: AVG 0.33066 MAX 0.348873 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100344 LDB: =============== DONE WITH MIGRATION ================ 100344 Info: useSync: 1 useProxySync: 0 PRESSURE: 49036500 -154.88 39.8208 450.308 39.8208 -40.5854 -60.6717 450.308 -60.6717 -246.85 GPRESSURE: 49036500 -219.963 -22.0454 393.898 -25.5993 -21.321 9.3961 261.645 -98.1545 -181.443 PRESSAVG: 49036500 5.65208 -22.2706 5.69617 -22.2706 22.9121 -9.96773 5.69617 -9.96773 -18.264 GPRESSAVG: 49036500 6.61304 -20.3149 8.36908 -21.2712 22.412 -9.33418 5.45112 -7.83659 -18.9609 TIMING: 49036500 CPU: 100346, 0.00978529/step Wall: 100346, 0.00978529/step, 2.61892 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49036500 1831.5597 10432.4014 6909.8503 79.4709 -81633.0836 461.3627 0.0000 0.0000 24474.0425 -37444.3960 311.0193 -61918.4384 -37260.3973 309.0524 -147.4385 -140.9087 349056.0774 3.4334 3.3547 PRESSURE: 49037000 375.736 -44.876 -13.2991 -44.876 205.669 -149.144 -13.2991 -149.144 -36.5288 GPRESSURE: 49037000 358.584 -134.759 -76.568 75.8498 225.751 -303.386 -4.9359 -305.658 48.6477 PRESSAVG: 49037000 0.510172 -81.4829 7.28464 -81.4829 7.42329 -16.2146 7.28464 -16.2146 -9.09975 GPRESSAVG: 49037000 0.39878 -81.8532 6.75738 -81.3048 6.10872 -17.5803 8.02036 -18.1309 -8.33401 TIMING: 49037000 CPU: 100351, 0.00970081/step Wall: 100351, 0.00970081/step, 2.59497 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49037000 1927.2896 10445.5995 6850.5047 80.5491 -81330.4096 549.8697 0.0000 0.0000 24412.4185 -37064.1785 310.2362 -61476.5969 -36884.8901 309.9121 181.6255 210.9942 349189.1661 -0.3888 -0.6088 PRESSURE: 49037500 40.6037 -234.897 -82.4773 -234.897 121.144 26.8063 -82.4773 26.8063 140.993 GPRESSURE: 49037500 143.942 -90.3766 -38.8545 -68.7571 211.079 30.8689 -166.24 9.60099 -15.5387 PRESSAVG: 49037500 -15.7069 -11.4045 30.2276 -11.4045 56.0918 27.657 30.2276 27.657 30.8996 GPRESSAVG: 49037500 -16.7644 -13.798 28.6998 -11.3224 57.8294 28.5724 28.3256 26.5048 30.1031 TIMING: 49037500 CPU: 100356, 0.00977619/step Wall: 100356, 0.00977619/step, 2.61377 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49037500 1965.6845 10481.2398 6881.8287 84.7613 -81331.4759 428.7481 0.0000 0.0000 24376.9316 -37112.2819 309.7852 -61489.2135 -36930.4339 310.7956 100.9135 113.1610 349153.8378 23.7615 23.7227 LDB: ============= START OF LOAD BALANCING ============== 100360 LDB: ============== END OF LOAD BALANCING =============== 100360 LDB: =============== DONE WITH MIGRATION ================ 100360 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100360 LDB: Largest compute 107 load 0.042185 is 12.8% of average load 0.330599 LDB: Average compute 0.012420 is 3.8% of average load 0.330599 LDB: TIME 100360 LOAD: AVG 0.330599 MAX 0.355229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100360 LOAD: AVG 0.330599 MAX 0.355229 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100360 LOAD: AVG 0.330599 MAX 0.349702 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100360 LDB: =============== DONE WITH MIGRATION ================ 100360 Info: useSync: 1 useProxySync: 0 PRESSURE: 49038000 -271.231 107.117 -162.39 107.117 -225.431 158.957 -162.39 158.957 223.047 GPRESSURE: 49038000 -240.536 189.046 -158.02 24.5599 -22.7895 81.8807 -103.989 161.62 92.4217 PRESSAVG: 49038000 -37.1256 27.4946 22.1181 27.4946 -20.9971 14.0787 22.1181 14.0787 26.5865 GPRESSAVG: 49038000 -36.7925 27.3454 25.3922 25.4245 -18.9307 11.7923 21.5113 14.2784 27.1823 TIMING: 49038000 CPU: 100360, 0.00983643/step Wall: 100360, 0.00983643/step, 2.62851 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49038000 1892.5861 10432.1134 6863.3911 85.5728 -81139.5732 515.3922 0.0000 0.0000 24490.8238 -36859.6938 311.2326 -61350.5176 -36675.5530 311.0394 -91.2050 -56.9678 349366.3022 -10.5121 -9.5136 PRESSURE: 49038500 17.8521 -204.635 310.433 -204.635 -432.228 -235.013 310.433 -235.013 102.504 GPRESSURE: 49038500 171.68 -90.6224 279.016 -190.07 -440.535 -142.694 210.237 4.77644 -30.3137 PRESSAVG: 49038500 -23.6191 65.3734 23.9876 65.3734 6.46732 7.92885 23.9876 7.92885 -5.50056 GPRESSAVG: 49038500 -24.6863 66.4078 22.7149 64.9899 6.52847 8.82456 24.8596 8.69526 -5.14943 TIMING: 49038500 CPU: 100365, 0.00966601/step Wall: 100365, 0.00966601/step, 2.58163 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49038500 1894.0151 10334.1749 6890.4766 78.9306 -81560.6365 666.9259 0.0000 0.0000 24328.5745 -37367.5388 309.1707 -61696.1133 -37183.9937 310.4954 -103.9575 -99.7229 349050.8844 -7.5508 -7.7691 PRESSURE: 49039000 -556.795 -246.124 208.665 -246.124 -283.251 -177.188 208.665 -177.188 -282.938 GPRESSURE: 49039000 -362.379 -268.124 220.372 -19.7686 -350.206 -1.60881 103.866 48.7624 -307.661 PRESSAVG: 49039000 9.4581 80.5977 40.7468 80.5977 11.2793 6.84833 40.7468 6.84833 -5.12065 GPRESSAVG: 49039000 9.88184 78.9702 40.6508 81.3191 11.8313 8.77964 39.1104 7.88211 -4.82721 TIMING: 49039000 CPU: 100370, 0.00971288/step Wall: 100370, 0.00971288/step, 2.5928 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49039000 1977.5155 10349.7669 6848.7726 99.6737 -81120.2273 518.7343 0.0000 0.0000 24346.0388 -36979.7254 309.3926 -61325.7642 -36798.5975 309.2525 -374.3280 -340.0820 351218.5470 5.2056 5.6287 LDB: ============= START OF LOAD BALANCING ============== 100375 LDB: ============== END OF LOAD BALANCING =============== 100375 LDB: =============== DONE WITH MIGRATION ================ 100375 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100376 LDB: Largest compute 2615 load 0.043295 is 13.1% of average load 0.331639 LDB: Average compute 0.012480 is 3.8% of average load 0.331639 LDB: TIME 100376 LOAD: AVG 0.331639 MAX 0.36578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100376 LOAD: AVG 0.331639 MAX 0.36578 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100376 LOAD: AVG 0.331639 MAX 0.351313 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100376 LDB: =============== DONE WITH MIGRATION ================ 100376 Info: useSync: 1 useProxySync: 0 PRESSURE: 49039500 -214.13 236.662 -59.5141 236.662 230.532 -384.727 -59.5141 -384.727 -92.6579 GPRESSURE: 49039500 -139.429 230.772 -113.599 235.608 203.805 -205.148 38.9319 -331.612 -39.3499 PRESSAVG: 49039500 11.0083 12.3675 -11.7774 12.3675 32.7522 -20.0309 -11.7774 -20.0309 5.39265 GPRESSAVG: 49039500 9.75041 13.0545 -10.3458 11.4172 32.6683 -19.4011 -12.2742 -20.1504 6.32058 TIMING: 49039500 CPU: 100375, 0.00974361/step Wall: 100375, 0.00974361/step, 2.59965 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49039500 1906.1601 10428.6989 6881.0033 92.5702 -81131.9721 454.9180 0.0000 0.0000 24440.1250 -36928.4966 310.5883 -61368.6216 -36760.9800 310.8736 -25.4189 8.3419 349902.8410 16.3844 16.2464 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 87.01 -58.3013 -35.3861 -58.3013 16.8448 -78.6131 -35.3861 -78.6131 -343.137 GPRESSURE: 49040000 83.1868 -102.387 -0.737091 49.8866 46.5433 38.3452 -312.392 -212.277 -330.83 PRESSAVG: 49040000 -6.87307 -7.10488 -0.582469 -7.10488 17.7908 14.8058 -0.582469 14.8058 8.22952 GPRESSAVG: 49040000 -6.43612 -6.20204 -1.82472 -7.04619 19.8565 15.2964 -1.97065 14.5224 7.63821 TIMING: 49040000 CPU: 100380, 0.00980046/step Wall: 100380, 0.00980046/step, 2.61345 hours remaining, 3952.394531 MB of memory 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 1914.0537 10336.8548 6864.6114 92.4246 -81272.7288 615.7316 0.0000 0.0000 24575.4152 -36873.6374 312.3076 -61449.0526 -36708.9428 310.1833 -79.7608 -67.0334 350090.7710 6.3824 7.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49040000 PRESSURE: 49040500 78.2231 -185.948 -49.8923 -185.948 -39.2134 -56.2956 -49.8923 -56.2956 359.095 GPRESSURE: 49040500 117.223 -247.832 101.232 -202.194 79.0194 -66.3432 161.268 130.414 202.467 PRESSAVG: 49040500 38.5059 11.2671 -15.4014 11.2671 27.3938 -90.2802 -15.4014 -90.2802 -23.7893 GPRESSAVG: 49040500 39.5803 10.8179 -16.0134 11.0101 27.7297 -90.4945 -15.9888 -88.3855 -23.8556 TIMING: 49040500 CPU: 100385, 0.00976201/step Wall: 100385, 0.00976201/step, 2.60185 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49040500 1936.5285 10334.3111 6893.1384 86.9023 -81214.3431 595.3339 0.0000 0.0000 24370.2208 -36997.9082 309.6999 -61368.1290 -36815.2635 310.3485 132.7016 132.9029 350604.2884 14.0368 14.4848 LDB: ============= START OF LOAD BALANCING ============== 100391 LDB: ============== END OF LOAD BALANCING =============== 100391 LDB: =============== DONE WITH MIGRATION ================ 100391 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100391 LDB: Largest compute 107 load 0.042486 is 12.9% of average load 0.330028 LDB: Average compute 0.012427 is 3.8% of average load 0.330028 LDB: TIME 100391 LOAD: AVG 0.330028 MAX 0.355853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100391 LOAD: AVG 0.330028 MAX 0.355853 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100391 LOAD: AVG 0.330028 MAX 0.349298 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100391 LDB: =============== DONE WITH MIGRATION ================ 100391 Info: useSync: 1 useProxySync: 0 PRESSURE: 49041000 -83.8957 -456.991 -153.271 -456.991 -793.884 -50.0091 -153.271 -50.0091 -180.583 GPRESSURE: 49041000 -113.935 -298.639 -1.75463 -394.436 -617.492 -67.5833 -23.3862 -91.1321 -302.278 PRESSAVG: 49041000 14.8961 48.8961 -5.55654 48.8961 8.59299 -25.6289 -5.55654 -25.6289 -14.6978 GPRESSAVG: 49041000 14.9045 47.6079 -4.62594 48.5515 7.50769 -25.8923 -4.6211 -25.4924 -14.7161 TIMING: 49041000 CPU: 100390, 0.00972294/step Wall: 100390, 0.00972294/step, 2.59008 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49041000 1826.4875 10324.8813 6870.4671 88.8128 -81275.5952 509.2457 0.0000 0.0000 24326.9780 -37328.7228 309.1504 -61655.7007 -37142.3417 309.0205 -352.7874 -344.5682 350817.4713 2.9304 2.5653 PRESSURE: 49041500 -193.382 145.916 46.9395 145.916 442.033 -46.9623 46.9395 -46.9623 487.073 GPRESSURE: 49041500 -94.4784 60.6616 -52.961 65.1348 406.591 76.3537 199.386 63.8117 514.495 PRESSAVG: 49041500 38.3251 52.2496 35.2962 52.2496 23.8641 41.4893 35.2962 41.4893 -8.35251 GPRESSAVG: 49041500 39.8103 51.9319 34.8814 52.5915 25.2988 43.496 36.932 42.1111 -7.38859 TIMING: 49041500 CPU: 100394, 0.00973496/step Wall: 100394, 0.00973496/step, 2.59193 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49041500 1865.0375 10411.9474 6877.5562 86.4932 -81599.6015 858.8028 0.0000 0.0000 24480.3316 -37019.4328 311.0992 -61499.7644 -36844.2061 309.7608 245.2412 275.5358 349378.1131 17.9456 19.2402 PRESSURE: 49042000 -73.7331 -44.5439 -118.464 -44.5439 -524.669 99.0092 -118.464 99.0092 261.931 GPRESSURE: 49042000 -43.1968 -174.431 -115.626 30.0628 -443.109 48.4695 -238.604 22.4869 181.145 PRESSAVG: 49042000 47.3754 -20.0114 -31.8959 -20.0114 -34.491 20.0247 -31.8959 20.0247 -7.36663 GPRESSAVG: 49042000 48.164 -19.0493 -33.9496 -20.3869 -35.2278 20.5276 -33.2 21.4472 -7.97247 TIMING: 49042000 CPU: 100399, 0.00969368/step Wall: 100399, 0.00969368/step, 2.5796 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49042000 1945.1804 10342.6406 6822.7801 91.6609 -80982.4425 403.5883 0.0000 0.0000 24344.2974 -37032.2948 309.3705 -61376.5922 -36852.4579 310.4222 -112.1573 -101.7201 350904.8394 1.8392 1.6546 PRESSURE: 49042500 49.2916 -300.102 -38.1336 -300.102 -185.247 206.801 -38.1336 206.801 168.497 GPRESSURE: 49042500 -35.9676 -372.467 15.5221 -132.346 -121.355 177.551 -41.0682 22.7904 277.408 PRESSAVG: 49042500 35.2634 19.9366 22.762 19.9366 -69.1889 82.7792 22.762 82.7792 9.88375 GPRESSAVG: 49042500 34.3361 20.6172 22.9286 20.135 -68.552 82.9273 23.4581 83.5027 9.99339 TIMING: 49042500 CPU: 100404, 0.00966704/step Wall: 100404, 0.00966705/step, 2.57117 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49042500 1946.9084 10514.5401 6872.0718 90.6763 -81207.2177 579.2270 0.0000 0.0000 24463.3465 -36740.4476 310.8834 -61203.7941 -36568.5187 310.8786 10.8471 40.0286 351886.7990 -8.0139 -8.0742 LDB: ============= START OF LOAD BALANCING ============== 100406 LDB: ============== END OF LOAD BALANCING =============== 100406 LDB: =============== DONE WITH MIGRATION ================ 100406 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100407 LDB: Largest compute 2527 load 0.045842 is 13.9% of average load 0.329786 LDB: Average compute 0.012421 is 3.8% of average load 0.329786 LDB: TIME 100407 LOAD: AVG 0.329786 MAX 0.356247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100407 LOAD: AVG 0.329786 MAX 0.356247 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100407 LOAD: AVG 0.329786 MAX 0.348275 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100407 LDB: =============== DONE WITH MIGRATION ================ 100407 Info: useSync: 1 useProxySync: 0 PRESSURE: 49043000 -184.467 -350.367 112.133 -350.367 -129.911 -26.4793 112.133 -26.4793 353.333 GPRESSURE: 49043000 -30.6807 -193.387 66.1359 -276.374 -118.763 -70.6836 137.694 -100.313 232.447 PRESSAVG: 49043000 -38.1813 -25.284 95.3505 -25.284 22.102 -5.34482 95.3505 -5.34482 -23.2293 GPRESSAVG: 49043000 -38.315 -24.6578 95.3504 -26.3209 21.5743 -5.05504 94.9801 -7.55132 -23.2711 TIMING: 49043000 CPU: 100409, 0.00972471/step Wall: 100409, 0.00972471/step, 2.58515 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49043000 1894.9968 10429.5582 6875.4661 100.7958 -81452.7222 700.4507 0.0000 0.0000 24454.8260 -36996.6286 310.7751 -61451.4546 -36816.8020 312.1400 12.9850 27.6676 351259.1038 -13.1029 -13.3372 PRESSURE: 49043500 96.8049 -193.532 -184.618 -193.532 -191.043 185.368 -184.618 185.368 -190.911 GPRESSURE: 49043500 -13.5813 -193.226 -156.472 -93.4397 -1.83785 136.845 -268.238 59.967 -177.304 PRESSAVG: 49043500 64.5106 -1.2681 -17.8026 -1.2681 -52.9179 10.4031 -17.8026 10.4031 1.91476 GPRESSAVG: 49043500 65.7284 -2.98979 -17.0661 -1.83713 -54.5056 9.63201 -15.8847 10.5612 2.24327 TIMING: 49043500 CPU: 100414, 0.00967828/step Wall: 100414, 0.00967828/step, 2.57146 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49043500 1877.2962 10387.5350 6863.7241 97.2139 -81289.9245 591.7424 0.0000 0.0000 24328.3568 -37144.0561 309.1679 -61472.4130 -36964.8157 310.9623 -95.0496 -64.2410 351643.6818 4.5025 4.4887 PRESSURE: 49044000 613.287 140.888 102.293 140.888 31.45 -42.5766 102.293 -42.5766 36.2428 GPRESSURE: 49044000 679.102 240.6 115.615 62.5697 11.8558 71.1706 215.714 -48.5505 72.2242 PRESSAVG: 49044000 -3.60197 18.2624 61.1232 18.2624 -21.6662 -32.325 61.1232 -32.325 12.0988 GPRESSAVG: 49044000 -5.1078 19.8337 60.2864 16.9102 -21.9739 -31.2171 60.5789 -32.891 12.9668 TIMING: 49044000 CPU: 100419, 0.00968901/step Wall: 100419, 0.00968901/step, 2.57297 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49044000 1911.9272 10355.4453 6867.8923 85.3458 -81526.6456 806.3837 0.0000 0.0000 24245.6630 -37253.9884 308.1170 -61499.6514 -37085.6056 309.1554 226.9933 254.3940 350526.3222 -4.3898 -4.7050 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 107 load 0.045649 is 13.8% of average load 0.330360 LDB: Average compute 0.012437 is 3.8% of average load 0.330360 LDB: TIME 100422 LOAD: AVG 0.33036 MAX 0.361377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100422 LOAD: AVG 0.33036 MAX 0.361377 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100422 LOAD: AVG 0.33036 MAX 0.349821 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100422 LDB: =============== DONE WITH MIGRATION ================ 100422 Info: useSync: 1 useProxySync: 0 PRESSURE: 49044500 213.583 -217.56 10.4604 -217.56 161.253 -54.2783 10.4604 -54.2783 252.009 GPRESSURE: 49044500 323.472 -59.3842 -21.8001 -490.09 91.952 -183.577 -108.867 44.4547 249.139 PRESSAVG: 49044500 66.7521 -59.4453 39.1178 -59.4453 -4.60969 -29.8932 39.1178 -29.8932 5.84184 GPRESSAVG: 49044500 66.5672 -60.1551 38.6361 -59.0979 -5.15986 -30.8713 38.3181 -29.6565 5.72338 TIMING: 49044500 CPU: 100424, 0.00978541/step Wall: 100424, 0.00978541/step, 2.59721 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49044500 1879.6980 10369.3714 6855.7886 85.6052 -81525.0733 778.0626 0.0000 0.0000 24183.7552 -37372.7922 307.3303 -61556.5474 -37196.0572 310.4229 208.9484 221.5208 350013.3750 22.6614 22.3769 PRESSURE: 49045000 207.311 -26.5986 -39.6134 -26.5986 249.406 33.5457 -39.6134 33.5457 44.099 GPRESSURE: 49045000 297.109 29.1272 26.3965 -95.4587 191.887 116.557 0.974207 -198.403 32.9066 PRESSAVG: 49045000 48.2238 -43.5204 20.9826 -43.5204 -2.10792 -25.2834 20.9826 -25.2834 -0.0668379 GPRESSAVG: 49045000 49.2158 -40.9904 21.3904 -43.6424 -0.534561 -24.3221 20.605 -26.9241 -1.34855 TIMING: 49045000 CPU: 100428, 0.00975806/step Wall: 100428, 0.00975806/step, 2.5886 hours remaining, 3952.394531 MB of memory 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 1864.6324 10516.5054 6861.6310 82.4454 -81447.4640 656.2352 0.0000 0.0000 24606.1008 -36859.9138 312.6975 -61466.0146 -36680.3425 310.7095 166.9385 173.9676 350473.0719 15.3497 15.7776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49045000 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: 49045500 505.352 102.063 289.994 102.063 146.545 144.089 289.994 144.089 974.148 GPRESSURE: 49045500 503.732 106.498 268.572 -5.08143 241.033 56.5615 278.069 65.6941 936.501 PRESSAVG: 49045500 26.1835 -52.1362 -26.2439 -52.1362 -78.0987 22.8647 -26.2439 22.8647 40.856 GPRESSAVG: 49045500 27.5655 -54.2305 -26.37 -53.1565 -78.7587 21.1962 -25.6229 23.0301 41.8988 TIMING: 49045500 CPU: 100433, 0.00979139/step Wall: 100433, 0.00979139/step, 2.59608 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49045500 1879.9077 10300.0184 6847.4879 85.3944 -81301.7635 691.4412 0.0000 0.0000 24326.9318 -37170.5822 309.1498 -61497.5140 -36989.1710 310.6676 542.0148 560.4221 350523.3439 -3.6864 -3.0981 LDB: ============= START OF LOAD BALANCING ============== 100438 LDB: ============== END OF LOAD BALANCING =============== 100438 LDB: =============== DONE WITH MIGRATION ================ 100438 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100438 LDB: Largest compute 2527 load 0.042747 is 12.9% of average load 0.331300 LDB: Average compute 0.012430 is 3.8% of average load 0.331300 LDB: TIME 100438 LOAD: AVG 0.3313 MAX 0.354293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100438 LOAD: AVG 0.3313 MAX 0.354293 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100438 LOAD: AVG 0.3313 MAX 0.35084 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100438 LDB: =============== DONE WITH MIGRATION ================ 100438 Info: useSync: 1 useProxySync: 0 PRESSURE: 49046000 181.553 286.93 269.218 286.93 -309.817 -33.6903 269.218 -33.6903 234.523 GPRESSURE: 49046000 61.7576 269.383 87.8098 128.14 -100.778 -103.655 267.778 -205.189 182.908 PRESSAVG: 49046000 8.18151 29.2561 11.1742 29.2561 33.3609 -18.6606 11.1742 -18.6606 14.2325 GPRESSAVG: 49046000 7.21852 28.5969 9.98433 29.7057 33.3034 -19.2813 11.063 -19.3528 14.8008 TIMING: 49046000 CPU: 100438, 0.00980026/step Wall: 100438, 0.00980026/step, 2.59707 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49046000 1875.6852 10398.3566 6866.6853 81.9065 -81326.6100 493.3247 0.0000 0.0000 24455.1976 -37155.4541 310.7798 -61610.6517 -36980.2991 309.2829 35.4195 47.9626 349616.8501 18.5917 18.4409 PRESSURE: 49046500 428.162 132.43 254.414 132.43 602.247 322.218 254.414 322.218 155.539 GPRESSURE: 49046500 660.381 68.9919 46.0247 78.9918 567.752 338.401 235.681 134.169 64.4979 PRESSAVG: 49046500 47.637 8.51441 16.8734 8.51441 6.64726 -38.8488 16.8734 -38.8488 17.2868 GPRESSAVG: 49046500 46.4221 10.3372 16.1905 6.87495 7.5084 -39.6467 17.5547 -37.3864 18.3897 TIMING: 49046500 CPU: 100443, 0.00973437/step Wall: 100443, 0.00973437/step, 2.57826 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49046500 1873.6905 10529.2695 6827.8225 80.6766 -81489.9653 808.2974 0.0000 0.0000 24311.6134 -37058.5954 308.9551 -61370.2087 -36886.0100 309.8317 395.3158 430.8769 350162.4800 23.8570 24.1067 PRESSURE: 49047000 337.083 -332.693 -219.355 -332.693 56.7609 171.557 -219.355 171.557 -334.68 GPRESSURE: 49047000 287.37 -166.945 -365.604 -358.631 -41.107 165.28 -145.507 155.408 -166.077 PRESSAVG: 49047000 36.467 11.0105 -20.0461 11.0105 -35.9259 -5.44277 -20.0461 -5.44277 2.43931 GPRESSAVG: 49047000 36.9606 9.4964 -20.2879 9.90617 -36.4679 -4.54202 -20.9524 -5.86462 2.63638 TIMING: 49047000 CPU: 100448, 0.00971547/step Wall: 100448, 0.00971547/step, 2.5719 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49047000 1888.6706 10394.8466 6847.3853 86.5856 -81546.7844 694.8812 0.0000 0.0000 24464.6793 -37169.7360 310.9003 -61634.4153 -36989.1997 309.7290 19.7215 26.7287 352779.2400 0.9934 1.0430 LDB: ============= START OF LOAD BALANCING ============== 100453 LDB: ============== END OF LOAD BALANCING =============== 100453 LDB: =============== DONE WITH MIGRATION ================ 100453 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100453 LDB: Largest compute 2527 load 0.043226 is 13.1% of average load 0.329138 LDB: Average compute 0.012408 is 3.8% of average load 0.329138 LDB: TIME 100453 LOAD: AVG 0.329138 MAX 0.350548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100453 LOAD: AVG 0.329138 MAX 0.350548 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100454 LOAD: AVG 0.329138 MAX 0.34843 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100454 LDB: =============== DONE WITH MIGRATION ================ 100454 Info: useSync: 1 useProxySync: 0 PRESSURE: 49047500 448.865 -261.521 5.48998 -261.521 431.78 342.698 5.48998 342.698 445.534 GPRESSURE: 49047500 482.689 -210.469 -33.6086 -97.5625 352.442 292.854 32.6122 426.21 590.673 PRESSAVG: 49047500 32.8996 -13.9936 11.8083 -13.9936 9.98368 -18.9136 11.8083 -18.9136 13.8273 GPRESSAVG: 49047500 33.5177 -13.7909 13.4796 -13.149 8.90794 -19.4022 10.859 -19.9938 14.4236 TIMING: 49047500 CPU: 100453, 0.00969475/step Wall: 100453, 0.00969474/step, 2.56507 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49047500 1912.6273 10420.8921 6829.2609 88.7349 -81623.3612 874.2961 0.0000 0.0000 24330.9055 -37166.6444 309.2003 -61497.5500 -36994.4720 309.8137 442.0599 475.2678 349439.8862 18.9035 18.9497 PRESSURE: 49048000 -240.297 -353.793 45.9618 -353.793 -875.781 320.277 45.9618 320.277 305.497 GPRESSURE: 49048000 -216.95 -234.76 69.2792 -454.801 -830.388 310.267 -108.344 427.368 292.661 PRESSAVG: 49048000 64.147 -15.2542 33.7644 -15.2542 -64.7258 -41.3174 33.7644 -41.3174 11.0109 GPRESSAVG: 49048000 64.963 -14.5118 33.4758 -18.7085 -63.8938 -42.5582 33.7226 -42.4078 10.1408 TIMING: 49048000 CPU: 100458, 0.00983795/step Wall: 100458, 0.00983795/step, 2.60159 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49048000 1895.2301 10427.2212 6842.3735 85.5954 -81217.7005 408.5710 0.0000 0.0000 24478.2367 -37080.4725 311.0726 -61558.7093 -36905.9524 310.5677 -270.1938 -251.5588 352183.6224 3.4774 3.7367 PRESSURE: 49048500 505.214 -355.339 -481.138 -355.339 -63.3179 158.556 -481.138 158.556 68.8469 GPRESSURE: 49048500 403.157 -150.107 -634.368 -266.118 77.4087 133.406 -410.482 246.315 27.9536 PRESSAVG: 49048500 61.0996 9.74795 -1.86428 9.74795 -40.8191 13.3172 -1.86428 13.3172 -15.8967 GPRESSAVG: 49048500 60.8152 9.32341 -1.68763 11.1228 -39.6563 13.4918 0.71286 13.5856 -16.7616 TIMING: 49048500 CPU: 100463, 0.00979088/step Wall: 100463, 0.00979087/step, 2.58778 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49048500 1918.2738 10491.6050 6837.8298 95.6835 -81626.2605 816.7675 0.0000 0.0000 24381.4282 -37084.6726 309.8424 -61466.1008 -36900.9953 310.3214 170.2477 169.5066 351936.3950 1.4613 1.4657 LDB: ============= START OF LOAD BALANCING ============== 100469 LDB: ============== END OF LOAD BALANCING =============== 100469 LDB: =============== DONE WITH MIGRATION ================ 100469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100469 LDB: Largest compute 98 load 0.044430 is 13.5% of average load 0.329117 LDB: Average compute 0.012416 is 3.8% of average load 0.329117 LDB: TIME 100469 LOAD: AVG 0.329117 MAX 0.361381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100469 LOAD: AVG 0.329117 MAX 0.361381 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100469 LOAD: AVG 0.329117 MAX 0.348501 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100469 LDB: =============== DONE WITH MIGRATION ================ 100469 Info: useSync: 1 useProxySync: 0 PRESSURE: 49049000 922.159 -116.036 67.0844 -116.036 597.373 -44.3652 67.0844 -44.3652 14.4392 GPRESSURE: 49049000 874.312 -128.263 67.9337 -99.0105 580.16 -44.5468 158.45 -153.271 120.492 PRESSAVG: 49049000 6.38329 -8.86091 -3.07774 -8.86091 -13.4058 4.39687 -3.07774 4.39687 11.1424 GPRESSAVG: 49049000 7.344 -9.29543 -0.358429 -10.5051 -14.9436 5.72347 -3.13029 5.70463 13.009 TIMING: 49049000 CPU: 100468, 0.00986011/step Wall: 100468, 0.00986011/step, 2.60471 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49049000 1857.7108 10405.3844 6871.8511 94.7637 -82049.0736 913.1194 0.0000 0.0000 24550.1937 -37356.0504 311.9871 -61906.2441 -37175.1010 310.5989 511.3239 524.9881 350100.4446 1.3733 1.8031 PRESSURE: 49049500 328.745 36.0775 176.701 36.0775 -350.257 209.049 176.701 209.049 -324.368 GPRESSURE: 49049500 172.958 93.2381 99.3498 -185.62 -278.938 204.198 7.54857 149.439 -214.92 PRESSAVG: 49049500 -5.92659 -32.0285 -33.5084 -32.0285 31.8041 -11.3955 -33.5084 -11.3955 9.51657 GPRESSAVG: 49049500 -7.80878 -33.8662 -33.8556 -34.9478 33.463 -10.9509 -33.534 -11.9721 10.1711 TIMING: 49049500 CPU: 100472, 0.00975506/step Wall: 100472, 0.00975506/step, 2.57561 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49049500 1906.3487 10392.0794 6900.3908 82.5901 -81546.1551 521.8085 0.0000 0.0000 24185.6952 -37557.2425 307.3550 -61742.9376 -37382.0014 308.7675 -115.2932 -106.9666 349891.6850 11.7980 11.9418 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 -304.449 559.177 -7.56249 559.177 -21.3389 -8.7749 -7.56249 -8.7749 -295.526 GPRESSURE: 49050000 -309.346 563.592 -66.4593 695.786 90.0761 115.384 -98.8917 -59.9675 -352.288 PRESSAVG: 49050000 30.7736 6.0534 -2.11584 6.0534 -25.4775 40.0889 -2.11584 40.0889 6.25749 GPRESSAVG: 49050000 31.8522 5.24664 -2.32145 9.10789 -28.2423 41.8294 -1.79431 40.9118 5.91822 TIMING: 49050000 CPU: 100477, 0.00979611/step Wall: 100477, 0.00979611/step, 2.58508 hours remaining, 3952.394531 MB of memory 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 1926.6601 10502.9411 6890.0065 96.9074 -81475.4328 450.9137 0.0000 0.0000 24315.8431 -37292.1609 309.0089 -61608.0040 -37119.9684 308.9188 -207.1043 -190.5196 351187.9766 3.8512 3.1761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49050000 PRESSURE: 49050500 42.7786 -21.6845 121.129 -21.6845 233.667 -343.06 121.129 -343.06 -7.36171 GPRESSURE: 49050500 71.5119 102.489 129.437 -29.8649 189.361 -330.888 27.1277 -292.672 105.54 PRESSAVG: 49050500 -4.70255 -18.9497 22.589 -18.9497 2.22551 -5.39047 22.589 -5.39047 23.2798 GPRESSAVG: 49050500 -5.65487 -20.9679 23.3666 -17.2033 3.51932 -5.68237 22.2472 -3.94574 23.3843 TIMING: 49050500 CPU: 100482, 0.00977368/step Wall: 100482, 0.00977368/step, 2.57781 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49050500 1820.4478 10415.9223 6912.7800 97.0517 -81363.6359 452.4191 0.0000 0.0000 24223.0534 -37441.9618 307.8297 -61665.0152 -37273.0521 308.9383 89.6945 122.1375 351264.7593 6.9343 7.0829 LDB: ============= START OF LOAD BALANCING ============== 100484 LDB: ============== END OF LOAD BALANCING =============== 100484 LDB: =============== DONE WITH MIGRATION ================ 100484 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100485 LDB: Largest compute 98 load 0.047316 is 14.4% of average load 0.329688 LDB: Average compute 0.012473 is 3.8% of average load 0.329688 LDB: TIME 100485 LOAD: AVG 0.329688 MAX 0.363714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100485 LOAD: AVG 0.329688 MAX 0.363714 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100485 LOAD: AVG 0.329688 MAX 0.348373 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100485 LDB: =============== DONE WITH MIGRATION ================ 100485 Info: useSync: 1 useProxySync: 0 PRESSURE: 49051000 210.614 136.242 -64.463 136.242 109.316 148.99 -64.463 148.99 149.729 GPRESSURE: 49051000 128.602 193.41 -62.6886 135.831 144.512 202.621 -273.771 64.7824 269.935 PRESSAVG: 49051000 31.1664 36.9029 25.6078 36.9029 -15.2787 -30.0309 25.6078 -30.0309 -4.48047 GPRESSAVG: 49051000 31.1333 37.7285 25.3536 36.8678 -14.9747 -32.8736 27.6774 -29.3045 -5.0382 TIMING: 49051000 CPU: 100487, 0.00980077/step Wall: 100487, 0.00980077/step, 2.58359 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49051000 1911.1831 10432.4893 6872.0736 94.6721 -81697.0586 771.9958 0.0000 0.0000 24368.5138 -37246.1309 309.6782 -61614.6447 -37069.4147 308.3345 156.5528 181.0164 350058.2294 3.8024 3.7068 PRESSURE: 49051500 183.329 -214.655 -108.042 -214.655 -18.9052 76.4826 -108.042 76.4826 121.861 GPRESSURE: 49051500 333.436 -199.187 -272.446 -159.979 -57.5282 -39.1046 12.333 -12.4699 64.9115 PRESSAVG: 49051500 -6.56786 -10.9453 10.0031 -10.9453 -37.0182 -44.4568 10.0031 -44.4568 -9.35257 GPRESSAVG: 49051500 -6.56112 -13.5388 9.74707 -11.3708 -35.8986 -44.2191 10.8379 -47.934 -9.42613 TIMING: 49051500 CPU: 100492, 0.00967408/step Wall: 100492, 0.00967408/step, 2.54885 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49051500 1910.0455 10501.7031 6913.8896 94.6913 -81569.5569 699.5763 0.0000 0.0000 24449.9013 -36999.7497 310.7125 -61449.6510 -36820.1213 310.0761 95.4283 113.6064 350712.3398 -17.6462 -17.2953 PRESSURE: 49052000 -141.564 262.119 -25.0909 262.119 -476.453 -89.8954 -25.0909 -89.8954 82.8473 GPRESSURE: 49052000 -89.52 461.572 -53.7977 265.145 -373.872 -158.128 -93.7674 12.5185 -13.6624 PRESSAVG: 49052000 38.6832 -84.9953 -27.2449 -84.9953 -14.3559 39.5865 -27.2449 39.5865 27.0593 GPRESSAVG: 49052000 38.5665 -86.1268 -24.6328 -85.3707 -13.6852 39.9325 -27.6679 40.2163 26.7082 TIMING: 49052000 CPU: 100497, 0.00973741/step Wall: 100497, 0.00973741/step, 2.56418 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49052000 1973.9420 10545.8674 6921.4808 93.5203 -81436.3232 710.3136 0.0000 0.0000 24572.6051 -36618.5940 312.2719 -61191.1991 -36449.3467 310.5906 -178.3899 -159.0183 351642.7094 17.1289 17.1965 LDB: ============= START OF LOAD BALANCING ============== 100500 LDB: ============== END OF LOAD BALANCING =============== 100500 LDB: =============== DONE WITH MIGRATION ================ 100500 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100500 LDB: Largest compute 98 load 0.045415 is 13.8% of average load 0.328226 LDB: Average compute 0.012387 is 3.8% of average load 0.328226 LDB: TIME 100500 LOAD: AVG 0.328226 MAX 0.357544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100500 LOAD: AVG 0.328226 MAX 0.357544 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100500 LOAD: AVG 0.328226 MAX 0.347119 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100500 LDB: =============== DONE WITH MIGRATION ================ 100500 Info: useSync: 1 useProxySync: 0 PRESSURE: 49052500 -71.913 -61.5835 137.678 -61.5835 -547.909 126.812 137.678 126.812 251.715 GPRESSURE: 49052500 -220.737 -128.58 227.457 -138.578 -405.617 342.52 28.7458 36.8492 239.29 PRESSAVG: 49052500 22.6431 -20.3216 7.32641 -20.3216 -33.021 5.18621 7.32641 5.18621 -11.8352 GPRESSAVG: 49052500 23.6661 -19.1103 9.0565 -21.1301 -31.5043 4.98383 5.65793 5.83467 -12.4744 TIMING: 49052500 CPU: 100502, 0.00972507/step Wall: 100502, 0.00972507/step, 2.55959 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49052500 1887.7122 10538.8050 6917.5932 104.2034 -81309.7030 752.0007 0.0000 0.0000 24360.4262 -36748.9623 309.5755 -61109.3885 -36582.6564 310.8217 -122.7023 -129.0215 352904.1460 -7.4044 -6.7709 PRESSURE: 49053000 -46.8498 -266.892 204.019 -266.892 239.825 136.332 204.019 136.332 -373.88 GPRESSURE: 49053000 71.9484 -276.358 147.217 -126.072 251.84 273.764 4.46438 -134.18 -466.361 PRESSAVG: 49053000 35.9676 -19.8848 -20.626 -19.8848 23.1538 24.6806 -20.626 24.6806 -13.2575 GPRESSAVG: 49053000 35.3104 -19.6313 -22.0462 -17.312 23.9983 25.573 -20.8838 23.0813 -14.9011 TIMING: 49053000 CPU: 100507, 0.00967491/step Wall: 100507, 0.00967491/step, 2.54504 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49053000 1874.1850 10590.9671 6883.4086 90.4372 -81194.1727 552.5580 0.0000 0.0000 24546.3177 -36656.2992 311.9378 -61202.6168 -36490.5584 311.5683 -60.3016 -47.5242 351079.3140 15.2880 14.8025 PRESSURE: 49053500 29.6467 -53.639 3.98565 -53.639 389.744 211.705 3.98565 211.705 513.926 GPRESSURE: 49053500 316.917 19.0731 -125.506 -76.9761 224.269 337.809 -174.349 -4.15429 414.254 PRESSAVG: 49053500 92.145 -26.5759 90.035 -26.5759 -40.1658 3.53428 90.035 3.53428 28.8628 GPRESSAVG: 49053500 92.1102 -24.8803 91.3161 -28.0873 -41.4726 4.66672 89.1769 2.95057 31.4188 TIMING: 49053500 CPU: 100511, 0.00978499/step Wall: 100511, 0.00978499/step, 2.57264 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49053500 1903.2054 10360.6579 6860.6249 87.5022 -81461.7878 797.8862 0.0000 0.0000 24363.1179 -37088.7933 309.6097 -61451.9113 -36918.6083 311.2488 311.1056 318.4797 350139.2120 26.9473 27.3521 LDB: ============= START OF LOAD BALANCING ============== 100516 LDB: ============== END OF LOAD BALANCING =============== 100516 LDB: =============== DONE WITH MIGRATION ================ 100516 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100516 LDB: Largest compute 2615 load 0.043197 is 13.1% of average load 0.329932 LDB: Average compute 0.012420 is 3.8% of average load 0.329932 LDB: TIME 100516 LOAD: AVG 0.329932 MAX 0.357374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100516 LOAD: AVG 0.329932 MAX 0.357374 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100516 LOAD: AVG 0.329932 MAX 0.349531 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100516 LDB: =============== DONE WITH MIGRATION ================ 100516 Info: useSync: 1 useProxySync: 0 PRESSURE: 49054000 -28.1574 -93.8906 -146.542 -93.8906 -84.0842 -41.3879 -146.542 -41.3879 -477.131 GPRESSURE: 49054000 -33.2646 -78.7256 -208.885 32.2484 63.9364 -15.9607 -131.154 -113.014 -568.63 PRESSAVG: 49054000 66.1536 -17.8974 9.53149 -17.8974 -8.95245 22.4572 9.53149 22.4572 6.7561 GPRESSAVG: 49054000 65.7697 -19.05 9.34134 -18.1906 -6.95789 23.1169 11.0073 23.6452 6.96429 TIMING: 49054000 CPU: 100516, 0.00982093/step Wall: 100516, 0.00982092/step, 2.58072 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49054000 1934.7323 10391.1603 6858.0772 97.8469 -81425.8215 684.9809 0.0000 0.0000 24421.6696 -37037.3544 310.3538 -61459.0240 -36858.5904 309.6175 -196.4576 -179.3194 350952.8446 21.3191 21.9254 PRESSURE: 49054500 -298.038 -12.8811 -31.1115 -12.8811 -132.211 -49.1096 -31.1115 -49.1096 -46.5952 GPRESSURE: 49054500 -241.626 -54.8657 -122.932 -54.546 -119.375 162.632 112.963 -37.0656 -108.632 PRESSAVG: 49054500 -14.6279 -67.9325 35.3123 -67.9325 17.9365 -14.6233 35.3123 -14.6233 23.0546 GPRESSAVG: 49054500 -15.0831 -68.6786 34.4602 -68.2959 18.0397 -16.4002 33.8434 -14.4712 21.6951 TIMING: 49054500 CPU: 100521, 0.00970651/step Wall: 100521, 0.00970651/step, 2.54931 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49054500 1913.6443 10438.5180 6854.3240 89.4534 -81423.3753 670.2225 0.0000 0.0000 24348.9960 -37108.2171 309.4302 -61457.2131 -36924.3748 309.8373 -158.9479 -156.5446 350336.6509 8.7877 8.2172 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 -143.395 86.3242 -3.74601 86.3242 -5.51223 -407.432 -3.74601 -407.432 161.874 GPRESSURE: 49055000 -100.889 40.5249 -90.4971 12.1707 47.79 -419.016 172.507 -321.954 151.071 PRESSAVG: 49055000 -9.19358 -9.15336 4.32686 -9.15336 -13.6167 67.4541 4.32686 67.4541 19.1332 GPRESSAVG: 49055000 -8.82893 -11.0001 3.81766 -10.0121 -14.143 67.8098 4.58548 67.496 19.4496 TIMING: 49055000 CPU: 100526, 0.00972609/step Wall: 100526, 0.00972609/step, 2.5531 hours remaining, 3952.394531 MB of memory 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 1872.6273 10316.5154 6883.7605 83.3716 -81872.0917 849.7943 0.0000 0.0000 24311.5960 -37554.4267 308.9549 -61866.0227 -37373.4350 309.5135 4.3221 32.6574 349142.2096 -1.2257 -1.1741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49055000 LDB: ============= START OF LOAD BALANCING ============== 100531 LDB: ============== END OF LOAD BALANCING =============== 100531 LDB: =============== DONE WITH MIGRATION ================ 100531 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100532 LDB: Largest compute 98 load 0.044185 is 13.4% of average load 0.330627 LDB: Average compute 0.012483 is 3.8% of average load 0.330627 LDB: TIME 100532 LOAD: AVG 0.330627 MAX 0.352742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100532 LOAD: AVG 0.330627 MAX 0.352742 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100532 LOAD: AVG 0.330627 MAX 0.349365 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100532 LDB: =============== DONE WITH MIGRATION ================ 100532 Info: useSync: 1 useProxySync: 0 PRESSURE: 49055500 96.6281 9.41069 -152.943 9.41069 -646.896 288.355 -152.943 288.355 -430.229 GPRESSURE: 49055500 -22.1821 37.3946 -98.0943 -107.89 -515.158 221.793 -132.349 417.92 -387.949 PRESSAVG: 49055500 14.1399 23.9598 -55.5281 23.9598 22.7689 0.493015 -55.5281 0.493015 -11.0206 GPRESSAVG: 49055500 15.0461 25.8359 -53.7109 24.275 21.8029 1.44503 -55.8756 0.140305 -10.6873 TIMING: 49055500 CPU: 100531, 0.00971321/step Wall: 100531, 0.00971321/step, 2.54837 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49055500 1890.2644 10465.7750 6819.8919 94.2592 -81708.9533 657.3398 0.0000 0.0000 24414.3677 -37367.0553 310.2610 -61781.4230 -37183.4274 308.8844 -326.8324 -308.4297 349071.0096 8.6294 8.7206 PRESSURE: 49056000 133.794 -208.293 -152.513 -208.293 -704.412 442.844 -152.513 442.844 -144.02 GPRESSURE: 49056000 176.428 13.5854 -210.616 -357.398 -672.303 613.15 -130.967 327.94 -157.747 PRESSAVG: 49056000 0.211509 11.666 -48.7809 11.666 -20.867 -7.76328 -48.7809 -7.76328 -11.5072 GPRESSAVG: 49056000 -0.534243 12.0421 -51.0368 10.9063 -21.0672 -7.82876 -50.1146 -9.50308 -11.3664 TIMING: 49056000 CPU: 100536, 0.00967027/step Wall: 100536, 0.00967027/step, 2.53576 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49056000 1906.8421 10410.3913 6812.2595 94.6970 -81533.8438 574.5579 0.0000 0.0000 24594.1442 -37140.9517 312.5456 -61735.0959 -36965.6672 309.6535 -238.2126 -217.8738 349497.0077 -10.7209 -10.9893 PRESSURE: 49056500 286.53 -196.236 -35.7616 -196.236 -267.766 200.535 -35.7616 200.535 -511.337 GPRESSURE: 49056500 268.078 -48.8334 -12.7759 -104.118 -244.793 56.4976 19.4728 163.789 -482.853 PRESSAVG: 49056500 13.625 43.458 -9.35007 43.458 -28.5609 28.6729 -9.35007 28.6729 6.90408 GPRESSAVG: 49056500 15.9535 44.277 -9.40032 41.4412 -28.4219 28.0481 -11.4704 27.825 5.03266 TIMING: 49056500 CPU: 100541, 0.00971658/step Wall: 100541, 0.00971658/step, 2.54655 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49056500 1894.7302 10370.6981 6861.7298 91.5984 -81387.0848 633.8984 0.0000 0.0000 24286.5175 -37247.9125 308.6362 -61534.4300 -37076.7615 309.3565 -164.1909 -153.1893 351554.4434 -2.6773 -2.4786 LDB: ============= START OF LOAD BALANCING ============== 100547 LDB: ============== END OF LOAD BALANCING =============== 100547 LDB: =============== DONE WITH MIGRATION ================ 100547 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100547 LDB: Largest compute 2527 load 0.045780 is 13.9% of average load 0.329236 LDB: Average compute 0.012406 is 3.8% of average load 0.329236 LDB: TIME 100547 LOAD: AVG 0.329236 MAX 0.356689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100547 LOAD: AVG 0.329236 MAX 0.356689 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100547 LOAD: AVG 0.329236 MAX 0.348718 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100547 LDB: =============== DONE WITH MIGRATION ================ 100547 Info: useSync: 1 useProxySync: 0 PRESSURE: 49057000 80.236 -28.1547 -1.63943 -28.1547 -254.836 -233.145 -1.63943 -233.145 -296.563 GPRESSURE: 49057000 95.2188 89.4449 -158.734 -59.9688 -200.182 -148.201 19.9871 -344.235 -301.078 PRESSAVG: 49057000 67.5804 -23.6019 -5.21158 -23.6019 25.0834 -20.3904 -5.21158 -20.3904 28.8614 GPRESSAVG: 49057000 69.1992 -23.5032 -5.79006 -24.8852 23.1791 -18.9947 -4.26679 -21.0825 30.1659 TIMING: 49057000 CPU: 100546, 0.00977253/step Wall: 100546, 0.00977254/step, 2.55986 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49057000 1952.2953 10460.9626 6895.0453 76.9951 -81461.6096 550.3534 0.0000 0.0000 24361.7688 -37164.1891 309.5925 -61525.9579 -36993.4592 309.5869 -157.0542 -135.3470 351203.0690 40.5084 40.8481 PRESSURE: 49057500 -201.667 339.053 117.47 339.053 113.094 -108.062 117.47 -108.062 55.8446 GPRESSURE: 49057500 -46.1429 317.604 212.386 505.244 140.262 12.5873 -38.9323 -28.5568 -11.4357 PRESSAVG: 49057500 -42.5592 -26.0081 14.5465 -26.0081 -7.19263 -32.152 14.5465 -32.152 -19.4685 GPRESSAVG: 49057500 -42.241 -27.9383 16.2774 -23.8293 -6.55423 -32.8233 10.9466 -30.0696 -18.8779 TIMING: 49057500 CPU: 100550, 0.00969825/step Wall: 100550, 0.00969825/step, 2.53906 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49057500 1931.9464 10278.2569 6896.4496 90.4720 -81500.8897 765.2866 0.0000 0.0000 24531.9285 -37006.5498 311.7549 -61538.4783 -36817.0506 309.8989 -10.9094 27.5611 350849.7337 -23.0735 -22.5577 PRESSURE: 49058000 -522.837 40.9722 -32.8073 40.9722 -107.405 -244.872 -32.8073 -244.872 -222.853 GPRESSURE: 49058000 -655.198 -156.765 -16.8729 111.561 167.171 -81.0344 28.7727 -279.401 -283.272 PRESSAVG: 49058000 -72.8324 -6.53688 -17.0273 -6.53688 75.4369 7.38465 -17.0273 7.38465 -9.88447 GPRESSAVG: 49058000 -72.874 -4.35747 -16.7095 -7.4497 76.1578 9.36542 -16.2618 6.95157 -10.223 TIMING: 49058000 CPU: 100555, 0.00965659/step Wall: 100555, 0.00965659/step, 2.52681 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49058000 1911.9908 10513.2251 6876.8946 89.1307 -81206.7352 466.7911 0.0000 0.0000 24299.2209 -37049.4821 308.7977 -61348.7030 -36866.8859 310.7838 -284.3651 -257.0996 350957.2369 -2.4267 -2.3131 PRESSURE: 49058500 186.578 102.136 202.425 102.136 -260.197 99.4788 202.425 99.4788 528.525 GPRESSURE: 49058500 183.603 97.2437 255.892 160.7 -112.519 95.3998 134.13 -15.8885 456.342 PRESSAVG: 49058500 -6.24172 2.84396 31.5485 2.84396 -11.8467 49.7257 31.5485 49.7257 37.8649 GPRESSAVG: 49058500 -6.7988 2.41888 32.6138 4.0048 -12.9405 50.2037 31.296 49.4933 37.8947 TIMING: 49058500 CPU: 100560, 0.00967279/step Wall: 100560, 0.00967278/step, 2.5297 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49058500 1974.2742 10462.3269 6837.2506 106.3557 -81644.2682 958.4254 0.0000 0.0000 24688.9647 -36616.6705 313.7506 -61305.6353 -36438.6619 311.4441 151.6355 175.8084 350635.6610 6.5922 6.0518 LDB: ============= START OF LOAD BALANCING ============== 100562 LDB: ============== END OF LOAD BALANCING =============== 100562 LDB: =============== DONE WITH MIGRATION ================ 100562 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100563 LDB: Largest compute 98 load 0.042811 is 13.0% of average load 0.328958 LDB: Average compute 0.012423 is 3.8% of average load 0.328958 LDB: TIME 100563 LOAD: AVG 0.328958 MAX 0.359508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100563 LOAD: AVG 0.328958 MAX 0.359508 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100563 LOAD: AVG 0.328958 MAX 0.34847 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100563 LDB: =============== DONE WITH MIGRATION ================ 100563 Info: useSync: 1 useProxySync: 0 PRESSURE: 49059000 -420.186 3.49194 -21.7291 3.49194 -186.058 -220.105 -21.7291 -220.105 -417.326 GPRESSURE: 49059000 -325.092 115.912 -5.74152 -2.71333 -308.732 -265.984 52.4524 -268.876 -339.599 PRESSAVG: 49059000 34.8728 33.1911 7.50983 33.1911 24.4986 -29.9846 7.50983 -29.9846 14.2447 GPRESSAVG: 49059000 36.0728 32.2571 6.84905 32.7958 24.0464 -31.1281 8.06852 -30.668 15.5589 TIMING: 49059000 CPU: 100565, 0.00964897/step Wall: 100565, 0.00964897/step, 2.52213 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49059000 1905.2766 10359.9243 6872.0786 104.0386 -81050.6379 382.4795 0.0000 0.0000 24422.3646 -37004.4757 310.3626 -61426.8403 -36826.9220 312.0611 -341.1896 -324.4743 350977.3768 24.5387 25.2260 PRESSURE: 49059500 745.775 25.5231 128.185 25.5231 885.786 -24.7363 128.185 -24.7363 809.484 GPRESSURE: 49059500 769.726 67.413 194.788 -35.3232 970.071 -1.20702 212.771 62.9224 738.112 PRESSAVG: 49059500 -1.07332 13.2657 2.44993 13.2657 -22.2588 -77.5534 2.44993 -77.5534 19.6569 GPRESSAVG: 49059500 -1.13619 13.9804 1.20902 13.2785 -22.0475 -76.4057 3.06637 -77.5191 18.0696 TIMING: 49059500 CPU: 100570, 0.00962954/step Wall: 100570, 0.00962954/step, 2.51572 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49059500 1872.4367 10306.4978 6839.6190 86.7828 -81656.2381 917.4775 0.0000 0.0000 24180.4964 -37452.9281 307.2889 -61633.4244 -37282.1846 309.7168 813.6816 825.9697 350399.9961 -1.2251 -1.7047 WRITING COORDINATES TO DCD FILE AT STEP 49060000 WRITING COORDINATES TO RESTART FILE AT STEP 49060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49060000 401.621 266.811 33.4643 266.811 303.157 107.174 33.4643 107.174 463.267 GPRESSURE: 49060000 522.021 388.642 -151.057 306.599 293.427 153.33 77.3911 102.658 332.439 PRESSAVG: 49060000 30.0767 4.14961 31.3142 4.14961 49.6064 -8.28586 31.3142 -8.28586 -25.6278 GPRESSAVG: 49060000 28.8996 4.45941 32.488 3.59929 49.9853 -9.01101 31.4874 -8.12945 -25.0187 TIMING: 49060000 CPU: 100575, 0.00968453/step Wall: 100575, 0.00968453/step, 2.52874 hours remaining, 3952.394531 MB of memory 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 1900.3321 10523.9499 6872.1747 96.7852 -81788.8018 840.5602 0.0000 0.0000 24220.2285 -37334.7714 307.7938 -61554.9999 -37154.5549 309.2771 389.3483 382.6291 349454.2418 18.0185 17.9554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49060000 LDB: ============= START OF LOAD BALANCING ============== 100578 LDB: ============== END OF LOAD BALANCING =============== 100578 LDB: =============== DONE WITH MIGRATION ================ 100578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100578 LDB: Largest compute 2614 load 0.043603 is 13.2% of average load 0.331228 LDB: Average compute 0.012465 is 3.8% of average load 0.331228 LDB: TIME 100578 LOAD: AVG 0.331228 MAX 0.357401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100578 LOAD: AVG 0.331228 MAX 0.357401 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100578 LOAD: AVG 0.331228 MAX 0.349706 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100578 LDB: =============== DONE WITH MIGRATION ================ 100578 Info: useSync: 1 useProxySync: 0 PRESSURE: 49060500 -641.698 52.8179 207.778 52.8179 265.333 -235.723 207.778 -235.723 251.415 GPRESSURE: 49060500 -474.756 99.1252 315.528 143.303 221.813 -20.8302 175.034 -74.9108 153.06 PRESSAVG: 49060500 -40.3683 4.16876 19.3877 4.16876 18.6922 7.63072 19.3877 7.63072 -1.53173 GPRESSAVG: 49060500 -38.8076 3.48667 18.4722 2.46081 17.7729 8.4131 19.3845 8.4134 -0.303317 TIMING: 49060500 CPU: 100579, 0.00966888/step Wall: 100579, 0.00966888/step, 2.52331 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49060500 1878.4090 10334.7365 6839.2968 84.9784 -81390.0902 653.1487 0.0000 0.0000 24394.2571 -37205.2637 310.0054 -61599.5208 -37028.8333 309.6598 -41.6498 -33.2942 351066.8224 -7.7360 -7.1127 PRESSURE: 49061000 336.771 81.1745 -167.821 81.1745 434.434 179.641 -167.821 179.641 167.633 GPRESSURE: 49061000 379.416 46.2985 -286.853 212.09 499.606 207.151 103.856 61.0397 132.759 PRESSAVG: 49061000 -3.65127 -62.8314 50.7521 -62.8314 -45.4433 18.8232 50.7521 18.8232 -0.877742 GPRESSAVG: 49061000 -4.58553 -63.4471 51.2273 -60.9137 -43.4572 19.0666 49.8288 17.2818 -1.86319 TIMING: 49061000 CPU: 100584, 0.00975786/step Wall: 100584, 0.00975786/step, 2.54518 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49061000 1860.0835 10431.3010 6829.7558 87.9308 -81610.4299 794.3530 0.0000 0.0000 24145.0520 -37461.9539 306.8385 -61607.0059 -37295.7187 308.9201 312.9461 337.2604 350092.4458 -16.6574 -16.6353 PRESSURE: 49061500 -51.0356 16.3854 275.701 16.3854 123.304 -432.029 275.701 -432.029 -74.68 GPRESSURE: 49061500 -133.805 53.3046 148.581 239.786 127.599 -329.833 183.399 -321.586 80.5298 PRESSAVG: 49061500 -10.1633 21.3412 -17.4927 21.3412 42.6744 -37.49 -17.4927 -37.49 -25.8886 GPRESSAVG: 49061500 -9.73278 20.2 -18.3572 20.8412 42.3566 -36.6474 -15.8451 -36.2041 -24.9149 TIMING: 49061500 CPU: 100589, 0.00961615/step Wall: 100589, 0.00961615/step, 2.50688 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49061500 1880.4425 10392.7723 6847.5265 89.9195 -81336.6859 502.4129 0.0000 0.0000 24390.5033 -37233.1090 309.9577 -61623.6123 -37064.9689 309.0706 -0.8039 24.7746 351887.2423 2.2075 2.5696 LDB: ============= START OF LOAD BALANCING ============== 100593 LDB: ============== END OF LOAD BALANCING =============== 100593 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100593 LDB: ============= START OF LOAD BALANCING ============== 100594 LDB: Largest compute 2600 load 0.045253 is 13.7% of average load 0.329256 LDB: Average compute 0.012463 is 3.8% of average load 0.329256 LDB: TIME 100594 LOAD: AVG 0.329256 MAX 0.362317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100594 LOAD: AVG 0.329256 MAX 0.362317 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100594 LOAD: AVG 0.329256 MAX 0.3484 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100594 LDB: =============== DONE WITH MIGRATION ================ 100594 Info: useSync: 1 useProxySync: 0 PRESSURE: 49062000 -70.1321 160.138 229.329 160.138 85.3153 175.443 229.329 175.443 137.262 GPRESSURE: 49062000 -94.6669 110.852 371.796 135.476 132.941 59.6387 325.889 293.541 159.825 PRESSAVG: 49062000 -19.6405 42.72 53.8983 42.72 -9.75327 57.1823 53.8983 57.1823 -1.51665 GPRESSAVG: 49062000 -21.2932 44.5341 52.965 41.6333 -8.56807 56.535 54.662 58.5072 -1.4363 TIMING: 49062000 CPU: 100594, 0.00969761/step Wall: 100594, 0.00969761/step, 2.52677 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49062000 1897.1811 10278.2854 6925.1419 90.4422 -81453.6030 713.7379 0.0000 0.0000 24401.5376 -37147.2769 310.0979 -61548.8145 -36971.8652 309.4767 50.8150 66.0333 350622.8816 -10.3035 -10.4325 PRESSURE: 49062500 -204.666 -113.748 -445.207 -113.748 -38.51 -125.228 -445.207 -125.228 -501.393 GPRESSURE: 49062500 -118.525 176.559 -397.788 10.4376 -201.769 -34.5906 -529.006 -30.1833 -387.022 PRESSAVG: 49062500 -12.9231 40.919 -26.5976 40.919 -24.3609 -17.1145 -26.5976 -17.1145 -20.6728 GPRESSAVG: 49062500 -11.5298 37.9055 -26.9239 41.1028 -25.2074 -16.8279 -27.7834 -18.5085 -20.5755 TIMING: 49062500 CPU: 100599, 0.00977654/step Wall: 100599, 0.00977654/step, 2.54597 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49062500 1848.2482 10544.0504 6852.0066 86.4211 -81080.9072 602.8310 0.0000 0.0000 24170.8144 -36976.5356 307.1659 -61147.3500 -36797.8371 310.4966 -248.1895 -235.7721 352757.9575 -19.3189 -19.1042 PRESSURE: 49063000 82.5452 -26.9902 -196.229 -26.9902 -196.549 -227.902 -196.229 -227.902 -246.423 GPRESSURE: 49063000 0.232854 3.55664 -356.373 58.5161 -27.1519 -196.5 -95.4387 -184.012 -300.446 PRESSAVG: 49063000 22.706 -20.8624 -6.67908 -20.8624 -39.7368 -23.8848 -6.67908 -23.8848 -5.45662 GPRESSAVG: 49063000 20.611 -21.2867 -7.18505 -17.8795 -38.2369 -25.2552 -5.58736 -22.46 -5.19791 TIMING: 49063000 CPU: 100604, 0.00983425/step Wall: 100604, 0.00983425/step, 2.55964 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49063000 1853.0642 10580.7359 6827.7018 82.8441 -81492.8194 662.4727 0.0000 0.0000 24463.1829 -37022.8178 310.8813 -61486.0007 -36841.7894 310.4035 -120.1421 -109.1216 351151.1825 -7.4958 -7.6079 LDB: ============= START OF LOAD BALANCING ============== 100609 LDB: ============== END OF LOAD BALANCING =============== 100609 LDB: =============== DONE WITH MIGRATION ================ 100609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100609 LDB: Largest compute 2614 load 0.042296 is 12.8% of average load 0.330154 LDB: Average compute 0.012499 is 3.8% of average load 0.330154 LDB: TIME 100609 LOAD: AVG 0.330154 MAX 0.35412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100609 LOAD: AVG 0.330154 MAX 0.35412 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100609 LOAD: AVG 0.330154 MAX 0.348768 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100609 LDB: =============== DONE WITH MIGRATION ================ 100609 Info: useSync: 1 useProxySync: 0 PRESSURE: 49063500 269.557 422.778 208.364 422.778 -116.273 -72.655 208.364 -72.655 -301.148 GPRESSURE: 49063500 204.552 506.853 163.011 210.197 -77.7922 -27.3978 181.201 185.659 -247.563 PRESSAVG: 49063500 13.2018 16.29 -16.2593 16.29 -3.65757 -29.8721 -16.2593 -29.8721 -5.91565 GPRESSAVG: 49063500 12.4294 15.8363 -17.6799 13.9216 -4.85209 -30.6778 -16.334 -28.5918 -5.34633 TIMING: 49063500 CPU: 100609, 0.00990569/step Wall: 100609, 0.00990569/step, 2.57686 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49063500 1931.1605 10490.3401 6854.1792 91.2782 -81375.7426 536.7827 0.0000 0.0000 24695.7957 -36776.2062 313.8374 -61472.0019 -36593.4838 311.2146 -49.2880 -40.2675 348191.3266 1.2095 0.7436 PRESSURE: 49064000 258.151 -5.72331 -30.2599 -5.72331 143.217 117.076 -30.2599 117.076 609.555 GPRESSURE: 49064000 375.015 -32.6718 -160.053 100.984 247.958 156.247 -28.767 39.8804 419.406 PRESSAVG: 49064000 -82.0539 37.5366 4.26942 37.5366 57.151 -41.6234 4.26942 -41.6234 2.41738 GPRESSAVG: 49064000 -81.7718 39.5688 4.73935 39.3881 56.9667 -41.788 3.53195 -41.9672 0.0329472 TIMING: 49064000 CPU: 100614, 0.00986107/step Wall: 100614, 0.00986107/step, 2.56388 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49064000 1924.1728 10455.7833 6847.5284 97.8130 -81289.6487 528.1239 0.0000 0.0000 24386.4740 -37049.7533 309.9065 -61436.2273 -36868.2208 311.3305 336.9745 347.4597 350982.8983 -7.4952 -8.2574 PRESSURE: 49064500 37.9244 208.369 -220.49 208.369 -284.413 -141.328 -220.49 -141.328 -444.92 GPRESSURE: 49064500 86.4174 259.1 -199.858 338.016 -233.431 -278.059 -218.074 -311.021 -522.528 PRESSAVG: 49064500 -6.3611 31.2403 -26.5864 31.2403 74.5865 -61.4985 -26.5864 -61.4985 -27.8165 GPRESSAVG: 49064500 -5.56606 28.8013 -23.4114 31.2972 73.0282 -63.9521 -26.8543 -62.5823 -26.5583 TIMING: 49064500 CPU: 100618, 0.00978597/step Wall: 100618, 0.00978597/step, 2.54299 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49064500 1955.9481 10397.2579 6876.6428 85.1050 -81301.3367 627.5523 0.0000 0.0000 24301.0655 -37057.7650 308.8211 -61358.8305 -36880.6165 310.1548 -230.4697 -223.1807 350984.7504 13.4696 13.6346 LDB: ============= START OF LOAD BALANCING ============== 100625 LDB: ============== END OF LOAD BALANCING =============== 100625 LDB: =============== DONE WITH MIGRATION ================ 100625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100625 LDB: Largest compute 136 load 0.042245 is 12.8% of average load 0.330467 LDB: Average compute 0.012414 is 3.8% of average load 0.330467 LDB: TIME 100625 LOAD: AVG 0.330467 MAX 0.359148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100625 LOAD: AVG 0.330467 MAX 0.359148 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100625 LOAD: AVG 0.330467 MAX 0.350101 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100625 LDB: =============== DONE WITH MIGRATION ================ 100625 Info: useSync: 1 useProxySync: 0 PRESSURE: 49065000 310.261 134.072 -50.0813 134.072 255.004 -214.159 -50.0813 -214.159 -360.864 GPRESSURE: 49065000 294.925 169.698 77.6735 270.033 252.357 -219.413 -253.2 57.1997 -306.637 PRESSAVG: 49065000 23.84 68.4069 47.2763 68.4069 12.5627 1.60118 47.2763 1.60118 -6.46394 GPRESSAVG: 49065000 25.2552 68.8013 47.3929 67.942 14.9435 -0.781734 47.2029 0.921565 -7.02689 TIMING: 49065000 CPU: 100623, 0.00983989/step Wall: 100623, 0.00983989/step, 2.55564 hours remaining, 3952.394531 MB of memory 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 1879.7551 10510.2890 6841.5759 96.7478 -81340.2077 582.6623 0.0000 0.0000 24288.6768 -37140.5008 308.6637 -61429.1776 -36959.6742 310.5451 68.1335 80.2149 350713.5931 9.9796 11.0573 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 -155.916 17.3445 -43.2858 17.3445 326.901 317.606 -43.2858 317.606 606.737 GPRESSURE: 49065500 -71.7766 -45.1116 -10.873 56.9854 228.976 362.326 -91.3312 235.26 603.202 PRESSAVG: 49065500 41.466 108.794 -22.9902 108.794 -20.9786 -40.37 -22.9902 -40.37 28.251 GPRESSAVG: 49065500 40.6784 110.363 -23.4137 108.067 -20.7965 -39.369 -26.3906 -38.3496 28.5586 TIMING: 49065500 CPU: 100628, 0.00986813/step Wall: 100628, 0.00986813/step, 2.5616 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49065500 1860.3079 10642.7466 6850.3145 99.1030 -81599.0562 720.0386 0.0000 0.0000 24453.7363 -36972.8093 310.7613 -61426.5456 -36798.9585 310.7109 259.2409 253.4673 351233.3340 16.2461 16.1468 PRESSURE: 49066000 -326.342 -463.898 78.3118 -463.898 271.461 -75.7477 78.3118 -75.7477 -496.927 GPRESSURE: 49066000 -375.614 -353.686 7.74999 -281.535 366.754 -118.042 147.794 8.3404 -489.698 PRESSAVG: 49066000 -21.6482 9.19469 -19.2696 9.19469 63.0589 -9.87613 -19.2696 -9.87613 15.0864 GPRESSAVG: 49066000 -21.1365 7.4963 -18.266 11.2692 63.0646 -9.11454 -21.3078 -9.43963 15.245 TIMING: 49066000 CPU: 100633, 0.00977169/step Wall: 100633, 0.00977169/step, 2.53521 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49066000 1948.6734 10432.1365 6890.2032 88.1696 -81142.9318 466.9221 0.0000 0.0000 24283.2173 -37033.6097 308.5943 -61316.8270 -36858.0622 310.8332 -183.9360 -166.1861 351419.5361 18.8324 19.0577 PRESSURE: 49066500 18.6549 86.3277 -328.317 86.3277 65.1834 -41.185 -328.317 -41.185 176.22 GPRESSURE: 49066500 117.36 -37.969 -247.787 72.1423 -18.7188 -42.8386 -253.163 -124.576 208.627 PRESSAVG: 49066500 -16.9288 -15.1867 23.397 -15.1867 22.4527 7.21921 23.397 7.21921 4.77546 GPRESSAVG: 49066500 -18.3375 -14.5453 24.5316 -16.5697 24.3419 6.78548 25.6921 7.10692 3.75636 TIMING: 49066500 CPU: 100638, 0.00977066/step Wall: 100638, 0.00977066/step, 2.53359 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49066500 1901.6283 10575.3821 6852.6491 87.6274 -81505.4669 740.8913 0.0000 0.0000 24451.7258 -36895.5629 310.7357 -61347.2887 -36725.7083 310.5564 86.6861 102.4226 352301.4414 3.4331 3.2536 LDB: ============= START OF LOAD BALANCING ============== 100640 LDB: ============== END OF LOAD BALANCING =============== 100640 LDB: =============== DONE WITH MIGRATION ================ 100640 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100641 LDB: Largest compute 2503 load 0.043176 is 13.1% of average load 0.328732 LDB: Average compute 0.012377 is 3.8% of average load 0.328732 LDB: TIME 100641 LOAD: AVG 0.328732 MAX 0.354343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100641 LOAD: AVG 0.328732 MAX 0.354343 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100641 LOAD: AVG 0.328732 MAX 0.348174 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100641 LDB: =============== DONE WITH MIGRATION ================ 100641 Info: useSync: 1 useProxySync: 0 PRESSURE: 49067000 162.59 -133.247 -385.919 -133.247 -244.227 -172.216 -385.919 -172.216 -196.525 GPRESSURE: 49067000 127.986 -153.039 -229.504 -161.509 -301.608 -278.537 -245.954 -75.9205 9.3236 PRESSAVG: 49067000 -35.0659 -23.6807 -20.4768 -23.6807 54.235 7.38787 -20.4768 7.38787 -11.9251 GPRESSAVG: 49067000 -35.9126 -24.0486 -20.1019 -21.9462 53.4768 6.25216 -21.6396 8.36922 -11.0641 TIMING: 49067000 CPU: 100643, 0.00973956/step Wall: 100643, 0.00973956/step, 2.52417 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49067000 1906.9972 10380.7489 6853.6667 90.1999 -81585.5287 731.4360 0.0000 0.0000 24543.8244 -37078.6556 311.9061 -61622.4800 -36894.3751 310.3135 -92.7207 -54.7662 351272.2619 2.4147 2.1667 PRESSURE: 49067500 464.669 36.1623 284.176 36.1623 -337.07 63.4604 284.176 63.4604 -412.27 GPRESSURE: 49067500 561.354 -19.2589 256.172 -27.9611 -447.12 -57.2141 225.733 128.539 -348.408 PRESSAVG: 49067500 -34.3921 -29.9803 15.0583 -29.9803 9.17201 77.3491 15.0583 77.3491 25.3529 GPRESSAVG: 49067500 -34.953 -30.7068 17.2154 -29.0394 10.0789 77.4125 14.6513 75.1823 24.7376 TIMING: 49067500 CPU: 100648, 0.00976141/step Wall: 100648, 0.00976141/step, 2.52848 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49067500 1949.7209 10377.2567 6910.5777 82.8071 -81421.7450 553.7694 0.0000 0.0000 24459.8601 -37087.7532 310.8391 -61547.6132 -36903.9375 309.7683 -94.8906 -78.0581 351117.5926 0.0442 -0.0455 PRESSURE: 49068000 -100.969 37.8439 -89.7482 37.8439 185.794 57.9646 -89.7482 57.9646 -319.833 GPRESSURE: 49068000 3.48104 5.60998 148.897 -177.997 78.984 -45.0732 -127.728 177.336 -236.932 PRESSAVG: 49068000 -8.53811 -5.3086 7.66457 -5.3086 1.87627 29.7969 7.66457 29.7969 -17.1582 GPRESSAVG: 49068000 -8.13315 -5.147 4.6131 -6.63882 1.33071 30.3935 8.02573 31.3153 -17.2225 TIMING: 49068000 CPU: 100653, 0.0097784/step Wall: 100653, 0.0097784/step, 2.53152 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49068000 1874.3549 10437.1317 6868.8624 94.5029 -81305.9995 696.0408 0.0000 0.0000 24399.4438 -36935.6631 310.0713 -61335.1069 -36756.4327 310.1708 -78.3361 -51.4889 350812.1248 -7.9400 -8.0083 LDB: ============= START OF LOAD BALANCING ============== 100656 LDB: ============== END OF LOAD BALANCING =============== 100656 LDB: =============== DONE WITH MIGRATION ================ 100656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100656 LDB: Largest compute 2637 load 0.042485 is 12.9% of average load 0.330072 LDB: Average compute 0.012447 is 3.8% of average load 0.330072 LDB: TIME 100656 LOAD: AVG 0.330072 MAX 0.355641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100656 LOAD: AVG 0.330072 MAX 0.355641 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100656 LOAD: AVG 0.330072 MAX 0.349414 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100656 LDB: =============== DONE WITH MIGRATION ================ 100656 Info: useSync: 1 useProxySync: 0 PRESSURE: 49068500 309.304 54.3946 456.205 54.3946 181.464 189.98 456.205 189.98 438.937 GPRESSURE: 49068500 308.886 139.193 641.31 -48.5446 345.143 292.571 310.664 154.651 358.649 PRESSAVG: 49068500 21.0535 29.9895 12.1915 29.9895 -13.6881 41.4158 12.1915 41.4158 2.75292 GPRESSAVG: 49068500 18.4425 31.3627 12.2205 29.1546 -12.8137 40.5403 11.9974 38.9998 2.42696 TIMING: 49068500 CPU: 100658, 0.00976494/step Wall: 100658, 0.00976494/step, 2.52668 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49068500 1902.7795 10506.6909 6906.4906 92.6025 -81503.5669 604.2809 0.0000 0.0000 24256.6023 -37234.1200 308.2561 -61490.7223 -37066.7615 310.6803 309.9018 337.5593 349692.9369 3.3728 2.6852 PRESSURE: 49069000 361.036 -172.308 -180.782 -172.308 110.171 93.6536 -180.782 93.6536 76.5807 GPRESSURE: 49069000 289.917 102.16 -189.304 -149.303 168.83 32.3026 -156.951 -15.8002 146.69 PRESSAVG: 49069000 28.1495 -33.5281 9.68372 -33.5281 -1.39393 -31.101 9.68372 -31.101 26.5639 GPRESSAVG: 49069000 27.75 -33.2832 8.59815 -33.2728 -0.177362 -30.4558 10.1472 -33.165 27.3213 TIMING: 49069000 CPU: 100663, 0.00977523/step Wall: 100663, 0.00977523/step, 2.52798 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49069000 1915.5382 10406.0259 6886.6030 111.1165 -81626.7193 789.4832 0.0000 0.0000 24154.6725 -37363.2799 306.9607 -61517.9524 -37194.9969 309.4593 182.5959 201.8125 351138.7629 17.7732 18.2980 PRESSURE: 49069500 539.271 -4.63395 185.789 -4.63395 341.595 107.731 185.789 107.731 728.499 GPRESSURE: 49069500 580.416 -230.041 251.082 -68.4152 417.172 113.798 207.253 -135.934 732.862 PRESSAVG: 49069500 30.4795 16.6399 -5.04533 16.6399 -50.4453 0.16578 -5.04533 0.16578 6.03692 GPRESSAVG: 49069500 31.8617 14.5639 -2.68489 15.0865 -48.6866 0.945506 -6.11493 0.47872 5.50215 TIMING: 49069500 CPU: 100667, 0.00978953/step Wall: 100667, 0.00978953/step, 2.53032 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49069500 1910.6294 10585.4338 6885.0034 99.7122 -81564.0590 841.1208 0.0000 0.0000 24388.3186 -36853.8409 309.9299 -61242.1595 -36672.8575 310.5424 536.4552 576.8168 351850.2102 -4.6430 -3.7743 LDB: ============= START OF LOAD BALANCING ============== 100672 LDB: ============== END OF LOAD BALANCING =============== 100672 LDB: =============== DONE WITH MIGRATION ================ 100672 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100672 LDB: Largest compute 2522 load 0.042075 is 12.8% of average load 0.329341 LDB: Average compute 0.012410 is 3.8% of average load 0.329341 LDB: TIME 100672 LOAD: AVG 0.329341 MAX 0.354215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100672 LOAD: AVG 0.329341 MAX 0.354215 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100672 LOAD: AVG 0.329341 MAX 0.34773 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100672 LDB: =============== DONE WITH MIGRATION ================ 100672 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 -398.629 316.476 -248.55 316.476 297.461 104.373 -248.55 104.373 -232.198 GPRESSURE: 49070000 -478.733 253.159 -168.354 195.89 308.611 22.8084 -313.423 -128.876 -146.068 PRESSAVG: 49070000 75.307 13.7695 22.4065 13.7695 -77.7492 15.363 22.4065 15.363 25.3592 GPRESSAVG: 49070000 74.0818 15.0233 23.5 15.0429 -76.9007 15.5178 21.9938 15.1231 25.2207 TIMING: 49070000 CPU: 100672, 0.00991957/step Wall: 100672, 0.00991957/step, 2.56255 hours remaining, 3952.394531 MB of memory 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 1914.6568 10381.8577 6915.3157 89.2405 -81170.6071 577.4789 0.0000 0.0000 24561.1816 -36730.8759 312.1267 -61292.0575 -36547.6861 312.0877 -111.1217 -105.3964 352795.3604 7.6390 7.4673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49070000 PRESSURE: 49070500 -287.719 198.494 -112.696 198.494 -2.64675 -25.3488 -112.696 -25.3488 836.843 GPRESSURE: 49070500 -200.395 224.517 -56.6648 18.0519 134.312 -43.5878 -191.469 1.95408 721.86 PRESSAVG: 49070500 18.9516 31.841 15.9465 31.841 -65.9944 77.5707 15.9465 77.5707 11.3384 GPRESSAVG: 49070500 20.6522 32.9609 17.193 29.791 -64.197 77.1896 17.0758 78.2472 11.5431 TIMING: 49070500 CPU: 100677, 0.00977917/step Wall: 100677, 0.00977917/step, 2.52493 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49070500 1884.2993 10470.6431 6866.6181 86.7581 -81433.7246 613.1401 0.0000 0.0000 24463.9693 -37048.2966 310.8913 -61512.2659 -36869.8529 310.9679 182.1590 218.5920 350005.7875 -11.9015 -10.6673 PRESSURE: 49071000 -37.2622 -78.1802 -49.4274 -78.1802 -601.3 -9.55802 -49.4274 -9.55802 50.3286 GPRESSURE: 49071000 105.128 25.7543 -1.30321 -275.464 -613.219 -56.213 -87.0511 180.628 49.3507 PRESSAVG: 49071000 70.4453 28.6997 4.92419 28.6997 -7.14002 -40.343 4.92419 -40.343 -7.7789 GPRESSAVG: 49071000 69.182 28.0981 5.43568 26.5657 -5.11517 -41.0262 3.50866 -39.2501 -8.57142 TIMING: 49071000 CPU: 100682, 0.00981128/step Wall: 100682, 0.00981128/step, 2.53185 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49071000 1866.1172 10415.5757 6832.4685 89.0378 -81594.1236 778.1447 0.0000 0.0000 24316.7793 -37296.0003 309.0208 -61612.7796 -37120.0237 310.1681 -196.0780 -152.9134 350602.9283 18.5088 18.4985 LDB: ============= START OF LOAD BALANCING ============== 100687 LDB: ============== END OF LOAD BALANCING =============== 100687 LDB: =============== DONE WITH MIGRATION ================ 100687 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100688 LDB: Largest compute 826 load 0.041734 is 12.7% of average load 0.329817 LDB: Average compute 0.012483 is 3.8% of average load 0.329817 LDB: TIME 100688 LOAD: AVG 0.329817 MAX 0.36138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100688 LOAD: AVG 0.329817 MAX 0.36138 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100688 LOAD: AVG 0.329817 MAX 0.349152 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100688 LDB: =============== DONE WITH MIGRATION ================ 100688 Info: useSync: 1 useProxySync: 0 PRESSURE: 49071500 -81.0324 -420.292 -290.927 -420.292 350.161 -319.15 -290.927 -319.15 26.5491 GPRESSURE: 49071500 68.9105 -401.276 -251.232 -546.761 288.199 -350.946 -321.919 -244.93 80.0546 PRESSAVG: 49071500 42.7225 -21.6044 -62.9043 -21.6044 -30.6221 41.3685 -62.9043 41.3685 6.18966 GPRESSAVG: 49071500 42.8796 -23.893 -63.4383 -18.904 -29.7918 42.7777 -63.9368 40.5476 6.74632 TIMING: 49071500 CPU: 100687, 0.00978773/step Wall: 100687, 0.00978773/step, 2.52442 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49071500 1930.7915 10252.9123 6852.7264 87.0496 -81563.7621 787.8883 0.0000 0.0000 24333.4457 -37318.9481 309.2326 -61652.3939 -37140.6261 308.2096 98.5594 145.7214 350058.4430 6.0967 6.6114 PRESSURE: 49072000 -225.064 356.108 199.165 356.108 -578.482 -222.695 199.165 -222.695 -55.1329 GPRESSURE: 49072000 -247.945 319.59 154.983 203.686 -430.388 -372.93 233.505 -164.092 -98.0454 PRESSAVG: 49072000 30.905 2.64144 -28.2954 2.64144 -85.3418 -27.1716 -28.2954 -27.1716 -22.1365 GPRESSAVG: 49072000 30.287 3.56162 -27.9543 3.57875 -85.4468 -27.7938 -27.3987 -28.5635 -22.0983 TIMING: 49072000 CPU: 100692, 0.00973194/step Wall: 100692, 0.00973194/step, 2.50868 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49072000 1894.1333 10311.9454 6865.9498 88.6947 -81000.4640 422.6972 0.0000 0.0000 24232.7712 -37184.2724 307.9532 -61417.0436 -37000.4888 309.1568 -286.2264 -258.7931 351006.2170 -25.5244 -25.7527 PRESSURE: 49072500 89.4647 87.2033 230.848 87.2033 -322.535 -928.28 230.848 -928.28 393.612 GPRESSURE: 49072500 99.7591 -36.705 273.49 -63.9185 -312.624 -976.268 243.985 -803.182 401.53 PRESSAVG: 49072500 37.8949 53.0056 8.82553 53.0056 -46.7139 19.597 8.82553 19.597 -15.0041 GPRESSAVG: 49072500 38.7494 53.8615 9.06699 52.2902 -45.9843 19.8087 5.84515 19.7214 -15.3923 TIMING: 49072500 CPU: 100697, 0.00975634/step Wall: 100697, 0.00975634/step, 2.51361 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49072500 1923.7529 10363.1878 6897.0304 92.9931 -81403.0361 686.1512 0.0000 0.0000 24339.6017 -37100.3191 309.3108 -61439.9207 -36922.9027 310.2523 53.5139 62.8882 349988.5822 -7.9410 -7.5424 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 127 load 0.042245 is 12.8% of average load 0.330279 LDB: Average compute 0.012402 is 3.8% of average load 0.330279 LDB: TIME 100703 LOAD: AVG 0.330279 MAX 0.366838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100703 LOAD: AVG 0.330279 MAX 0.366838 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100703 LOAD: AVG 0.330279 MAX 0.349914 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100703 LDB: =============== DONE WITH MIGRATION ================ 100703 Info: useSync: 1 useProxySync: 0 PRESSURE: 49073000 -619.083 242.997 25.3044 242.997 -377.988 115.946 25.3044 115.946 17.168 GPRESSURE: 49073000 -547.533 284.989 89.2884 43.0792 -409.53 110.146 106.648 32.5241 46.7943 PRESSAVG: 49073000 -42.1337 61.4762 27.4742 61.4762 -10.2048 7.17904 27.4742 7.17904 16.1827 GPRESSAVG: 49073000 -42.0552 62.2878 28.5575 60.3099 -11.6258 6.82998 28.3911 6.77548 16.5269 TIMING: 49073000 CPU: 100702, 0.00983212/step Wall: 100702, 0.00983212/step, 2.53177 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49073000 1929.1927 10506.3217 6870.6814 86.2053 -81483.2844 615.0642 0.0000 0.0000 24450.5499 -37025.2694 310.7208 -61475.8192 -36850.7768 309.9283 -326.6344 -303.4228 350657.5661 -12.0519 -12.3847 PRESSURE: 49073500 -481.472 -36.7768 323.83 -36.7768 -130.531 -278.987 323.83 -278.987 198.287 GPRESSURE: 49073500 -416.203 -135.14 370.304 -63.741 -55.4623 -206.046 321.676 -463.058 124.152 PRESSAVG: 49073500 -16.6156 -4.69821 23.5855 -4.69821 21.9888 -4.74368 23.5855 -4.74368 -16.281 GPRESSAVG: 49073500 -19.0367 -5.14339 23.8413 -4.27131 22.0453 -5.02612 22.0567 -8.88584 -16.7023 TIMING: 49073500 CPU: 100707, 0.00975991/step Wall: 100707, 0.00975991/step, 2.51182 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49073500 1933.2450 10401.3573 6924.6289 88.1398 -81454.8745 619.3435 0.0000 0.0000 24377.1745 -37110.9856 309.7883 -61488.1600 -36933.2963 310.4784 -137.9055 -115.8376 349999.3395 -3.6359 -4.5646 PRESSURE: 49074000 -138.081 89.5734 -253.459 89.5734 434.325 20.2568 -253.459 20.2568 -29.5065 GPRESSURE: 49074000 -122.972 61.322 -218.433 49.1741 442.393 -59.3657 -236.979 169.14 0.584789 PRESSAVG: 49074000 21.7447 3.12272 38.7079 3.12272 -32.552 -45.1919 38.7079 -45.1919 16.2289 GPRESSAVG: 49074000 22.0245 1.97292 35.5925 3.52948 -32.7756 -43.7549 37.1367 -44.5568 15.744 TIMING: 49074000 CPU: 100711, 0.00973982/step Wall: 100711, 0.00973982/step, 2.5053 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49074000 1923.2653 10493.2848 6902.0051 83.0746 -81614.9074 773.4939 0.0000 0.0000 24212.1571 -37227.6267 307.6912 -61439.7838 -37048.6484 310.1622 88.9124 106.6687 348953.5077 1.8072 1.6643 PRESSURE: 49074500 356.644 44.9583 270.974 44.9583 -619.6 246.967 270.974 246.967 -359.735 GPRESSURE: 49074500 286.819 41.5117 29.6883 -44.4054 -509.056 254.522 133.681 176.147 -351.713 PRESSAVG: 49074500 -46.3601 17.163 79.9544 17.163 74.4586 21.6522 79.9544 21.6522 17.1455 GPRESSAVG: 49074500 -46.2957 17.905 80.5998 17.8145 75.9435 19.6692 77.0182 22.3637 17.4976 TIMING: 49074500 CPU: 100716, 0.00981046/step Wall: 100716, 0.00981046/step, 2.5221 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49074500 1968.3098 10419.0400 6884.4663 86.4904 -81628.9906 759.2697 0.0000 0.0000 24341.0171 -37170.3973 309.3288 -61511.4143 -36996.8348 309.2640 -207.5637 -191.3166 350212.6755 15.0813 15.7151 LDB: ============= START OF LOAD BALANCING ============== 100719 LDB: ============== END OF LOAD BALANCING =============== 100719 LDB: =============== DONE WITH MIGRATION ================ 100719 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100719 LDB: Largest compute 2523 load 0.041857 is 12.7% of average load 0.330108 LDB: Average compute 0.012439 is 3.8% of average load 0.330108 LDB: TIME 100719 LOAD: AVG 0.330108 MAX 0.369483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100719 LOAD: AVG 0.330108 MAX 0.369483 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100719 LOAD: AVG 0.330108 MAX 0.349583 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100719 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100719 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 -520.451 -186.186 27.8081 -186.186 159.16 -43.9306 27.8081 -43.9306 257.062 GPRESSURE: 49075000 -408.676 -182.922 6.40944 -200.355 268.107 26.3416 153.959 -195.786 187.595 PRESSAVG: 49075000 30.203 79.1607 55.3082 79.1607 -52.8731 -34.2624 55.3082 -34.2624 -5.9166 GPRESSAVG: 49075000 29.7673 78.2323 56.4172 79.0764 -50.6778 -34.9981 58.2024 -36.387 -7.43845 TIMING: 49075000 CPU: 100721, 0.00977238/step Wall: 100721, 0.00977238/step, 2.51096 hours remaining, 3952.394531 MB of memory 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 1934.2451 10322.6625 6863.3120 79.7320 -81455.8056 559.9385 0.0000 0.0000 24462.3492 -37233.5663 310.8707 -61695.9155 -37048.1537 309.2156 -34.7427 15.6752 351236.0410 -9.5289 -9.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49075000 PRESSURE: 49075500 -420.261 -11.3534 -343.344 -11.3534 183.045 36.827 -343.344 36.827 207.136 GPRESSURE: 49075500 -389.751 -70.997 -486.38 73.7605 215.227 -19.1678 -299.37 61.137 204.35 PRESSAVG: 49075500 -33.0607 35.2017 -2.30282 35.2017 21.1611 59.4564 -2.30282 59.4564 -30.6348 GPRESSAVG: 49075500 -33.0277 33.9033 -3.03924 38.0975 19.7166 60.231 -2.73046 58.362 -29.64 TIMING: 49075500 CPU: 100726, 0.00978125/step Wall: 100726, 0.00978125/step, 2.51188 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49075500 1904.3239 10351.9719 6889.6123 82.2098 -81504.1994 471.4519 0.0000 0.0000 24485.8292 -37318.8004 311.1691 -61804.6295 -37133.7934 308.4187 -10.0267 9.9421 350456.2036 -14.1781 -14.3170 PRESSURE: 49076000 -473.283 144.207 53.1939 144.207 265.873 -127.943 53.1939 -127.943 -321.401 GPRESSURE: 49076000 -328.374 252.559 64.1803 88.2078 103.073 -100.144 78.5371 -208.564 -263.765 PRESSAVG: 49076000 4.58956 24.4996 27.9456 24.4996 6.47388 12.5372 27.9456 12.5372 5.12473 GPRESSAVG: 49076000 4.41304 25.921 28.5023 25.7795 4.42524 12.1592 27.382 11.2592 4.97185 TIMING: 49076000 CPU: 100731, 0.00972313/step Wall: 100731, 0.00972313/step, 2.4956 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49076000 1967.6616 10468.5425 6901.8905 88.3619 -81816.0179 661.8647 0.0000 0.0000 24406.3639 -37321.3327 310.1592 -61727.6967 -37136.2706 308.9335 -176.2705 -163.0219 349551.7011 5.3961 4.6034 LDB: ============= START OF LOAD BALANCING ============== 100734 LDB: ============== END OF LOAD BALANCING =============== 100734 LDB: =============== DONE WITH MIGRATION ================ 100734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100735 LDB: Largest compute 2523 load 0.043651 is 13.1% of average load 0.332819 LDB: Average compute 0.012484 is 3.8% of average load 0.332819 LDB: TIME 100735 LOAD: AVG 0.332819 MAX 0.370743 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100735 LOAD: AVG 0.332819 MAX 0.370743 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100735 LOAD: AVG 0.332819 MAX 0.352027 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100735 LDB: =============== DONE WITH MIGRATION ================ 100735 Info: useSync: 1 useProxySync: 0 PRESSURE: 49076500 -372.188 -239.592 -111.264 -239.592 -311.545 12.6989 -111.264 12.6989 -13.6125 GPRESSURE: 49076500 -79.0776 -203.5 -55.8279 -27.2076 -382.824 -52.4571 -234.558 146.14 -143.792 PRESSAVG: 49076500 10.8551 -45.9696 -5.48718 -45.9696 2.37758 38.7279 -5.48718 38.7279 -20.6598 GPRESSAVG: 49076500 10.3168 -47.1202 -5.43498 -48.6641 0.305875 39.2871 -4.64713 38.5174 -20.975 TIMING: 49076500 CPU: 100736, 0.00976757/step Wall: 100736, 0.00976757/step, 2.50565 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49076500 1892.5497 10457.2083 6884.3949 86.8766 -81426.3642 530.8815 0.0000 0.0000 24300.9118 -37273.5413 308.8191 -61574.4532 -37091.1239 309.2042 -232.4484 -201.8978 350295.6673 -2.4757 -3.4508 PRESSURE: 49077000 420.312 -176.657 327.218 -176.657 496.423 -435.92 327.218 -435.92 409.813 GPRESSURE: 49077000 456.827 -284.607 229.266 -1.46389 639.982 -408.072 191.448 -279.869 397.313 PRESSAVG: 49077000 -2.14164 -59.0464 12.0424 -59.0464 -58.4572 -13.7696 12.0424 -13.7696 -9.29134 GPRESSAVG: 49077000 -1.86479 -57.6203 12.4624 -59.6935 -57.7981 -13.2222 14.0286 -12.4958 -7.6362 TIMING: 49077000 CPU: 100741, 0.00971973/step Wall: 100741, 0.00971973/step, 2.49203 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49077000 1875.2135 10606.8488 6847.1120 85.4920 -81720.7309 906.4133 0.0000 0.0000 24370.3808 -37029.2706 309.7020 -61399.6514 -36855.6922 309.8780 442.1827 498.0407 347865.6363 -23.2967 -22.4330 PRESSURE: 49077500 495.422 76.4271 -208.621 76.4271 -92.9659 329.908 -208.621 329.908 247.905 GPRESSURE: 49077500 450.441 4.53338 -130.007 -32.6616 -66.9165 349.401 -228.1 361.964 287.112 PRESSAVG: 49077500 10.576 -2.19702 19.5882 -2.19702 -21.9823 28.7071 19.5882 28.7071 -9.01179 GPRESSAVG: 49077500 10.6887 -2.39365 21.0126 -2.59388 -20.6662 28.6808 19.9032 27.4694 -10.8716 TIMING: 49077500 CPU: 100746, 0.00978457/step Wall: 100746, 0.00978457/step, 2.5073 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49077500 1889.8832 10540.5016 6868.1532 85.2204 -81250.8728 527.4577 0.0000 0.0000 24330.7403 -37008.9166 309.1982 -61339.6569 -36833.3784 310.7840 216.7872 223.5455 348895.1686 -6.8060 -6.9497 LDB: ============= START OF LOAD BALANCING ============== 100750 LDB: ============== END OF LOAD BALANCING =============== 100750 LDB: =============== DONE WITH MIGRATION ================ 100750 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100750 LDB: Largest compute 2605 load 0.043406 is 13.0% of average load 0.332711 LDB: Average compute 0.012496 is 3.8% of average load 0.332711 LDB: TIME 100750 LOAD: AVG 0.332711 MAX 0.356529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100750 LOAD: AVG 0.332711 MAX 0.356529 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100750 LOAD: AVG 0.332711 MAX 0.352519 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100750 LDB: =============== DONE WITH MIGRATION ================ 100750 Info: useSync: 1 useProxySync: 0 PRESSURE: 49078000 468.864 -271.327 47.0738 -271.327 27.613 164.432 47.0738 164.432 -746 GPRESSURE: 49078000 335.526 -205.531 83.0586 -422.235 112.621 185.976 42.5574 84.7422 -596.822 PRESSAVG: 49078000 44.5233 -37.8753 -2.77226 -37.8753 -88.2973 2.73214 -2.77226 2.73214 23.8364 GPRESSAVG: 49078000 45.7029 -38.2234 -2.69609 -37.5261 -90.3376 3.75322 -1.58021 3.86017 22.9346 TIMING: 49078000 CPU: 100751, 0.00982054/step Wall: 100751, 0.00982054/step, 2.51515 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49078000 1948.9929 10424.1454 6919.0522 89.7370 -81588.8733 637.9850 0.0000 0.0000 24638.1821 -36930.7788 313.1052 -61568.9609 -36749.6563 310.5803 -83.1741 -49.5585 349697.6290 -6.6459 -7.2334 PRESSURE: 49078500 -424.814 154.765 108.911 154.765 -364.414 308.245 108.911 308.245 -175.745 GPRESSURE: 49078500 -410.544 176.986 -32.2411 102.736 -256.914 251.654 111.156 308.605 -236.413 PRESSAVG: 49078500 39.1098 -18.8962 -10.2208 -18.8962 -60.8159 -45.0143 -10.2208 -45.0143 -8.56127 GPRESSAVG: 49078500 39.3974 -21.9578 -9.66818 -17.3888 -62.271 -45.9093 -9.99877 -45.6695 -9.51777 TIMING: 49078500 CPU: 100755, 0.00983322/step Wall: 100755, 0.00983322/step, 2.51703 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49078500 1880.8731 10358.8986 6845.1382 110.5760 -81472.9977 655.8698 0.0000 0.0000 24578.4119 -37043.2301 312.3457 -61621.6419 -36855.3254 311.2224 -321.6574 -301.2902 348957.0735 -10.0891 -10.7971 PRESSURE: 49079000 213.062 -106.419 40.2183 -106.419 -362.705 -79.6756 40.2183 -79.6756 -4.96366 GPRESSURE: 49079000 297.541 102.633 145.754 -72.6827 -259.319 1.61082 -29.9773 -129.95 -159.597 PRESSAVG: 49079000 -39.575 -43.6317 20.0989 -43.6317 93.825 29.3125 20.0989 29.3125 11.2043 GPRESSAVG: 49079000 -39.2401 -40.4657 19.3438 -47.2216 92.7646 29.1706 20.1134 29.0694 13.2846 TIMING: 49079000 CPU: 100760, 0.00978713/step Wall: 100760, 0.00978713/step, 2.50387 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49079000 1877.4028 10428.9767 6891.5786 86.8848 -81398.3021 422.0306 0.0000 0.0000 24396.2685 -37295.1601 310.0310 -61691.4286 -37115.7860 309.6228 -51.5358 -40.4583 349355.2292 21.8181 22.2697 LDB: ============= START OF LOAD BALANCING ============== 100765 LDB: ============== END OF LOAD BALANCING =============== 100765 LDB: =============== DONE WITH MIGRATION ================ 100765 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100766 LDB: Largest compute 136 load 0.044247 is 13.4% of average load 0.330724 LDB: Average compute 0.012425 is 3.8% of average load 0.330724 LDB: TIME 100766 LOAD: AVG 0.330724 MAX 0.358997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100766 LOAD: AVG 0.330724 MAX 0.358997 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100766 LOAD: AVG 0.330724 MAX 0.350369 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100766 LDB: =============== DONE WITH MIGRATION ================ 100766 Info: useSync: 1 useProxySync: 0 PRESSURE: 49079500 -605.745 252.488 -24.6422 252.488 -470.052 -206.036 -24.6422 -206.036 -478.655 GPRESSURE: 49079500 -582.494 61.4729 -12.0938 361.826 -374.166 39.6952 60.5271 -175.918 -483.112 PRESSAVG: 49079500 -8.99725 19.5306 -60.0674 19.5306 31.8499 -16.961 -60.0674 -16.961 -0.770662 GPRESSAVG: 49079500 -8.4407 20.6972 -60.7957 18.3757 32.0859 -16.538 -60.3539 -16.4108 -1.23378 TIMING: 49079500 CPU: 100765, 0.00976855/step Wall: 100765, 0.00976855/step, 2.49776 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49079500 1862.2389 10459.7951 6925.2061 84.1099 -81102.7976 454.5514 0.0000 0.0000 24457.5262 -36859.3700 310.8094 -61316.8962 -36677.8731 310.0000 -518.1504 -479.9238 350340.6186 7.3607 7.4705 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 -351.9 -2.59488 259.107 -2.59488 -181.232 -73.4057 259.107 -73.4057 185.992 GPRESSURE: 49080000 -283.968 -104.705 171.125 -73.8848 -218.939 -165.531 187.084 48.5007 209.254 PRESSAVG: 49080000 -21.3429 -15.4597 79.237 -15.4597 -3.25782 -17.827 79.237 -17.827 22.5773 GPRESSAVG: 49080000 -21.4777 -15.3731 79.7297 -14.248 -3.47825 -17.2626 77.3882 -16.7242 20.8313 TIMING: 49080000 CPU: 100770, 0.00975841/step Wall: 100770, 0.00975841/step, 2.49382 hours remaining, 3952.394531 MB of memory 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 1955.8138 10605.6576 6889.7272 101.7335 -81168.9120 499.3726 0.0000 0.0000 24550.0169 -36566.5904 311.9848 -61116.6073 -36386.8217 311.4251 -115.7133 -97.8844 350651.8761 -0.6745 -1.3749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49080000 PRESSURE: 49080500 226.607 -189.602 24.3955 -189.602 -199.063 -52.943 24.3955 -52.943 116.39 GPRESSURE: 49080500 370.411 -284.484 33.5446 -386.823 -201.108 17.4192 180.341 -215.556 67.656 PRESSAVG: 49080500 -59.5895 -21.328 -0.36209 -21.328 44.2373 -7.09646 -0.36209 -7.09646 -12.6117 GPRESSAVG: 49080500 -59.8558 -21.7092 -1.17313 -23.5566 45.8036 -6.46124 -1.65234 -10.041 -12.0571 TIMING: 49080500 CPU: 100775, 0.00973747/step Wall: 100775, 0.00973747/step, 2.48711 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49080500 1923.2788 10513.3960 6851.5932 87.7559 -81146.4644 515.4920 0.0000 0.0000 24675.5201 -36579.4283 313.5797 -61254.9484 -36400.4868 312.6058 47.9781 78.9862 350572.1970 -9.3213 -8.7031 LDB: ============= START OF LOAD BALANCING ============== 100781 LDB: ============== END OF LOAD BALANCING =============== 100781 LDB: =============== DONE WITH MIGRATION ================ 100781 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100781 LDB: Largest compute 2547 load 0.042764 is 12.9% of average load 0.330400 LDB: Average compute 0.012431 is 3.8% of average load 0.330400 LDB: TIME 100781 LOAD: AVG 0.3304 MAX 0.359384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100781 LOAD: AVG 0.3304 MAX 0.359384 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100781 LOAD: AVG 0.3304 MAX 0.34948 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100781 LDB: =============== DONE WITH MIGRATION ================ 100781 Info: useSync: 1 useProxySync: 0 PRESSURE: 49081000 -101.976 23.6576 196.311 23.6576 106.133 -331.698 196.311 -331.698 182.372 GPRESSURE: 49081000 68.2058 33.9599 207.226 -106.861 5.33844 -276.705 392.45 -374.059 159.496 PRESSAVG: 49081000 19.9869 30.8106 9.54743 30.8106 -5.23871 -11.9113 9.54743 -11.9113 -5.23864 GPRESSAVG: 49081000 20.9802 33.1573 10.9832 28.9228 -5.18081 -11.5749 9.53644 -11.9553 -5.1958 TIMING: 49081000 CPU: 100780, 0.00978424/step Wall: 100780, 0.00978424/step, 2.4977 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49081000 1851.4091 10479.2922 6854.8539 78.3959 -81395.8636 749.4950 0.0000 0.0000 24388.9181 -36993.4995 309.9375 -61382.4176 -36819.9104 311.0511 62.1762 77.6801 350734.1153 3.1698 3.5345 PRESSURE: 49081500 158.085 443.858 -309.242 443.858 201.12 44.5454 -309.242 44.5454 85.5329 GPRESSURE: 49081500 158.263 374.496 -275.965 384.278 206.241 146.905 -212.027 -86.5901 101.35 PRESSAVG: 49081500 -29.6255 -37.3585 3.74404 -37.3585 -6.33959 0.657139 3.74404 0.657139 -33.6836 GPRESSAVG: 49081500 -30.9844 -37.6056 4.67869 -37.3099 -3.72684 0.804618 2.65535 0.0721387 -32.5715 TIMING: 49081500 CPU: 100785, 0.00979832/step Wall: 100785, 0.00979832/step, 2.49993 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49081500 1854.4991 10439.6757 6877.9215 97.4024 -81363.2056 609.1933 0.0000 0.0000 24331.8070 -37152.7066 309.2118 -61484.5136 -36971.8109 310.4149 148.2460 155.2848 348744.0821 -23.2162 -22.4276 PRESSURE: 49082000 47.8705 324.22 -240.917 324.22 -294.154 167.837 -240.917 167.837 -93.5643 GPRESSURE: 49082000 -56.5314 286.432 -219.575 263.034 -326.829 150.371 -152.376 -46.816 122.191 PRESSAVG: 49082000 -13.4795 -8.76639 -35.6851 -8.76639 25.9874 -71.5639 -35.6851 -71.5639 -12.4554 GPRESSAVG: 49082000 -12.8041 -10.3865 -35.8505 -8.5068 25.5154 -72.9621 -37.8914 -69.0655 -12.6569 TIMING: 49082000 CPU: 100790, 0.00985654/step Wall: 100790, 0.00985654/step, 2.51342 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49082000 1853.2706 10440.1464 6839.0990 84.5302 -81206.5142 408.4246 0.0000 0.0000 24461.2953 -37119.7481 310.8573 -61581.0433 -36946.2608 308.8090 -113.2828 -87.0564 348508.6654 0.0175 0.0181 PRESSURE: 49082500 -760.902 -211.643 289.962 -211.643 -72.3575 -122.797 289.962 -122.797 -767.689 GPRESSURE: 49082500 -845.907 -91.672 357.617 -354.953 -86.9766 -55.293 131.832 -378.647 -632.589 PRESSAVG: 49082500 -10.3846 46.1574 11.4406 46.1574 8.70074 -60.292 11.4406 -60.292 21.0935 GPRESSAVG: 49082500 -11.8902 46.1624 11.6765 45.4201 9.55587 -60.8257 12.6317 -59.8466 20.1154 TIMING: 49082500 CPU: 100795, 0.00993241/step Wall: 100795, 0.00993241/step, 2.53139 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49082500 1893.9425 10265.0011 6885.1730 91.1578 -81310.8764 367.3118 0.0000 0.0000 24387.3564 -37420.9338 309.9177 -61808.2902 -37245.1195 309.2367 -533.6494 -521.8242 349532.8623 6.4699 5.9270 LDB: ============= START OF LOAD BALANCING ============== 100797 LDB: ============== END OF LOAD BALANCING =============== 100797 LDB: =============== DONE WITH MIGRATION ================ 100797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100797 LDB: Largest compute 2828 load 0.043260 is 13.1% of average load 0.330640 LDB: Average compute 0.012486 is 3.8% of average load 0.330640 LDB: TIME 100797 LOAD: AVG 0.33064 MAX 0.358501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100797 LOAD: AVG 0.33064 MAX 0.358501 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100797 LOAD: AVG 0.33064 MAX 0.350179 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100797 LDB: =============== DONE WITH MIGRATION ================ 100797 Info: useSync: 1 useProxySync: 0 PRESSURE: 49083000 126.897 -157.172 -327.549 -157.172 146.241 -382.947 -327.549 -382.947 125.705 GPRESSURE: 49083000 51.5755 -102.515 -272.309 -71.9414 200.724 -415.672 -176.372 -382.45 227.587 PRESSAVG: 49083000 -21.0943 55.6469 71.5628 55.6469 48.8449 -78.1558 71.5628 -78.1558 -23.2981 GPRESSAVG: 49083000 -22.2219 56.1267 70.5321 56.4435 46.8911 -77.4312 69.9052 -78.3446 -22.8828 TIMING: 49083000 CPU: 100800, 0.00981747/step Wall: 100800, 0.00981747/step, 2.50073 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49083000 1916.4317 10344.0200 6849.3856 92.6780 -81634.1129 707.8524 0.0000 0.0000 24391.3594 -37332.3858 309.9686 -61723.7452 -37163.2122 308.6234 132.9476 159.9625 349139.4741 1.4842 0.5954 PRESSURE: 49083500 -112.053 360.318 -110.273 360.318 98.1704 -30.9697 -110.273 -30.9697 -146.043 GPRESSURE: 49083500 -124.485 325.762 -173.334 182.828 212.426 20.6675 -177.975 -174.294 -148.644 PRESSAVG: 49083500 -8.42601 9.2471 1.97897 9.2471 9.72295 -38.57 1.97897 -38.57 13.3245 GPRESSAVG: 49083500 -10.4407 10.0187 2.7521 9.22455 7.8019 -39.6428 0.983623 -38.4173 12.8953 TIMING: 49083500 CPU: 100804, 0.00974684/step Wall: 100804, 0.00974684/step, 2.48138 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49083500 1939.1632 10322.7570 6917.9412 96.4397 -81429.3514 628.8377 0.0000 0.0000 24264.2950 -37259.9176 308.3538 -61524.2126 -37085.9195 308.8493 -53.3088 -20.2342 350004.9469 4.8738 3.4189 PRESSURE: 49084000 81.5375 -63.9967 95.285 -63.9967 1.23031 230.026 95.285 230.026 135.7 GPRESSURE: 49084000 43.9138 108.186 73.6192 -47.1744 160.64 102.719 216.537 320.099 100.677 PRESSAVG: 49084000 19.5873 -24.8757 28.8339 -24.8757 -24.2574 -11.2241 28.8339 -11.2241 -15.2026 GPRESSAVG: 49084000 20.3904 -25.4296 28.5686 -24.8675 -23.2182 -10.5065 27.6188 -11.2639 -15.5172 TIMING: 49084000 CPU: 100809, 0.0098416/step Wall: 100809, 0.0098416/step, 2.50414 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49084000 1925.6344 10340.3884 6892.8208 96.5205 -81608.4878 733.4671 0.0000 0.0000 24374.9623 -37244.6942 309.7602 -61619.6565 -37062.5839 310.1622 72.8224 101.7435 347993.2190 -6.6242 -6.1150 LDB: ============= START OF LOAD BALANCING ============== 100813 LDB: ============== END OF LOAD BALANCING =============== 100813 LDB: =============== DONE WITH MIGRATION ================ 100813 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100813 LDB: Largest compute 2621 load 0.043252 is 13.0% of average load 0.331798 LDB: Average compute 0.012467 is 3.8% of average load 0.331798 LDB: TIME 100813 LOAD: AVG 0.331798 MAX 0.365491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100813 LOAD: AVG 0.331798 MAX 0.365491 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100813 LOAD: AVG 0.331798 MAX 0.351012 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100813 LDB: =============== DONE WITH MIGRATION ================ 100813 Info: useSync: 1 useProxySync: 0 PRESSURE: 49084500 -350.729 -37.7058 -179.701 -37.7058 -415.416 199.35 -179.701 199.35 198.756 GPRESSURE: 49084500 -348.623 -205.176 -233.621 21.9162 -289.396 384.659 -169.465 48.474 155.895 PRESSAVG: 49084500 -60.7209 56.2118 44.9321 56.2118 42.9122 -40.855 44.9321 -40.855 -0.0588952 GPRESSAVG: 49084500 -61.3211 55.6028 44.8485 55.2279 42.576 -42.9378 45.0953 -42.3968 0.935177 TIMING: 49084500 CPU: 100814, 0.00984922/step Wall: 100814, 0.00984922/step, 2.50471 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49084500 1898.5593 10299.0840 6837.2899 85.6710 -81178.4652 320.5007 0.0000 0.0000 24322.3930 -37414.9674 309.0921 -61737.3604 -37233.7408 309.4271 -189.1296 -160.7077 349555.3482 -5.9559 -5.9366 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 -215.516 -116.952 -0.812233 -116.952 -270.277 196.752 -0.812233 196.752 -141.916 GPRESSURE: 49085000 -109.794 -245.851 -62.2656 -14.0518 -215.916 175.323 171.013 231.387 -232.468 PRESSAVG: 49085000 -25.8945 -5.69519 -30.0491 -5.69519 34.3922 27.1581 -30.0491 27.1581 9.55569 GPRESSAVG: 49085000 -24.6147 -6.18752 -29.767 -6.01301 35.9783 29.2858 -30.2943 28.843 11.3027 TIMING: 49085000 CPU: 100819, 0.00989746/step Wall: 100819, 0.00989746/step, 2.5156 hours remaining, 3952.394531 MB of memory 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 1877.9347 10426.3229 6901.5300 97.0899 -81655.9797 578.5620 0.0000 0.0000 24439.5843 -37334.9559 310.5814 -61774.5403 -37154.3897 309.0637 -209.2360 -186.0596 348860.8787 6.0178 7.5554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49085000 PRESSURE: 49085500 226.706 175.444 43.4033 175.444 -294.838 110.083 43.4033 110.083 -529.602 GPRESSURE: 49085500 227.956 239.05 48.9183 160.205 -287.356 208.117 -27.8805 10.7281 -456.786 PRESSAVG: 49085500 -3.4907 -10.7007 17.8551 -10.7007 -38.2883 42.0247 17.8551 42.0247 14.5971 GPRESSAVG: 49085500 -4.84401 -8.91065 18.1567 -8.91932 -39.0944 41.2237 18.4151 40.9151 13.4694 TIMING: 49085500 CPU: 100824, 0.00979389/step Wall: 100824, 0.00979389/step, 2.48792 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49085500 1949.5048 10310.4368 6863.9233 100.6229 -81321.9716 561.7563 0.0000 0.0000 24294.4879 -37241.2396 308.7375 -61535.7275 -37057.8732 309.0991 -199.2447 -172.0623 348879.1689 -9.0606 -10.1563 LDB: ============= START OF LOAD BALANCING ============== 100828 LDB: ============== END OF LOAD BALANCING =============== 100828 LDB: =============== DONE WITH MIGRATION ================ 100828 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100829 LDB: Largest compute 2547 load 0.042540 is 12.9% of average load 0.330734 LDB: Average compute 0.012478 is 3.8% of average load 0.330734 LDB: TIME 100829 LOAD: AVG 0.330734 MAX 0.364043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100829 LOAD: AVG 0.330734 MAX 0.364043 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100829 LOAD: AVG 0.330734 MAX 0.349897 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100829 LDB: =============== DONE WITH MIGRATION ================ 100829 Info: useSync: 1 useProxySync: 0 PRESSURE: 49086000 -465.272 213.521 -269.309 213.521 -115.061 243.657 -269.309 243.657 -658.423 GPRESSURE: 49086000 -385.593 38.2327 -128.211 96.2674 -107.345 135.712 -332.807 415.493 -671.838 PRESSAVG: 49086000 18.4392 19.8721 -8.06017 19.8721 -10.968 32.727 -8.06017 32.727 3.86352 GPRESSAVG: 49086000 18.3658 20.3812 -7.92081 20.2653 -12.1787 32.3899 -8.37486 33.351 2.36728 TIMING: 49086000 CPU: 100829, 0.00982975/step Wall: 100829, 0.00982974/step, 2.49566 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49086000 1918.1475 10514.5750 6869.9909 86.3289 -81313.5357 482.0962 0.0000 0.0000 24260.0394 -37182.3578 308.2997 -61442.3972 -36996.7356 309.3169 -412.9188 -388.2584 349567.6499 3.7782 2.8514 PRESSURE: 49086500 -547.453 -220.978 -11.4863 -220.978 -847.284 -173.937 -11.4863 -173.937 136.32 GPRESSURE: 49086500 -493.557 -250.526 -162.459 -127.53 -863.647 -132.517 -192.418 -184.206 78.3532 PRESSAVG: 49086500 -28.5628 -53.5913 -11.1116 -53.5913 48.7906 44.8259 -11.1116 44.8259 -8.49852 GPRESSAVG: 49086500 -30.1692 -50.8433 -10.5292 -54.348 48.9231 44.662 -11.2459 46.844 -10.0402 TIMING: 49086500 CPU: 100834, 0.00981681/step Wall: 100834, 0.00981681/step, 2.49102 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49086500 1938.4927 10373.7071 6837.5649 85.8367 -81066.5937 330.7678 0.0000 0.0000 24565.9881 -36934.2366 312.1878 -61500.2247 -36759.8725 310.4087 -419.4721 -426.2837 351135.3964 3.9098 2.9046 PRESSURE: 49087000 86.3705 -192.431 -0.247695 -192.431 -68.3009 290.806 -0.247695 290.806 -297.875 GPRESSURE: 49087000 20.9628 -218.313 -84.3431 -332.26 68.4241 186.93 33.2351 8.73133 -332.3 PRESSAVG: 49087000 9.22347 -5.71704 21.4417 -5.71704 12.9071 6.63985 21.4417 6.63985 39.8858 GPRESSAVG: 49087000 10.376 -5.99367 21.7082 -6.22331 12.7694 6.53873 20.9997 6.55873 38.9538 TIMING: 49087000 CPU: 100839, 0.00981221/step Wall: 100839, 0.00981221/step, 2.48849 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49087000 1897.1829 10529.7684 6912.2307 85.9500 -81287.9041 508.6308 0.0000 0.0000 24459.6308 -36894.5106 310.8362 -61354.1414 -36721.5972 311.4129 -93.2686 -80.9710 349642.8321 20.6721 20.6997 LDB: ============= START OF LOAD BALANCING ============== 100844 LDB: ============== END OF LOAD BALANCING =============== 100844 LDB: =============== DONE WITH MIGRATION ================ 100844 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100844 LDB: Largest compute 826 load 0.043240 is 13.1% of average load 0.329644 LDB: Average compute 0.012427 is 3.8% of average load 0.329644 LDB: TIME 100844 LOAD: AVG 0.329644 MAX 0.359296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100844 LOAD: AVG 0.329644 MAX 0.359296 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100844 LOAD: AVG 0.329644 MAX 0.349264 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100844 LDB: =============== DONE WITH MIGRATION ================ 100844 Info: useSync: 1 useProxySync: 0 PRESSURE: 49087500 -3.7526 -136.562 -340.431 -136.562 -628.275 -220.665 -340.431 -220.665 -367.043 GPRESSURE: 49087500 24.4339 158.117 -331.967 2.96772 -527.747 -160.927 -366.046 -302.681 -375.692 PRESSAVG: 49087500 -34.0997 12.752 21.0332 12.752 6.2615 -44.8259 21.0332 -44.8259 -18.8248 GPRESSAVG: 49087500 -32.3035 12.832 22.7207 14.0235 2.96906 -43.7334 21.634 -44.4634 -16.8784 TIMING: 49087500 CPU: 100844, 0.00974784/step Wall: 100844, 0.00974784/step, 2.47081 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49087500 1907.4173 10333.5599 6875.1177 99.3296 -81454.9180 632.1165 0.0000 0.0000 24741.8062 -36865.5709 314.4221 -61607.3770 -36671.7396 311.3800 -333.0236 -293.0018 350462.2044 -15.5543 -15.4043 PRESSURE: 49088000 -454.527 243.368 201.701 243.368 -121.4 177.374 201.701 177.374 663.53 GPRESSURE: 49088000 -270.974 202.714 71.8614 264.816 -53.2508 133.2 2.95885 144.4 470.904 PRESSAVG: 49088000 33.3968 8.31107 -3.51081 8.31107 27.7543 -93.9938 -3.51081 -93.9938 25.246 GPRESSAVG: 49088000 33.4908 7.89512 -2.92933 9.18269 28.0301 -94.4976 -5.80947 -91.7085 24.4597 TIMING: 49088000 CPU: 100849, 0.00978511/step Wall: 100849, 0.00978511/step, 2.47889 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49088000 1888.5460 10465.9808 6866.4405 98.4886 -81276.8062 552.1880 0.0000 0.0000 24486.0216 -36919.1408 311.1715 -61405.1624 -36733.1525 312.5096 29.2008 48.8932 349677.4969 28.7991 28.6602 PRESSURE: 49088500 235.466 105.984 101.037 105.984 42.563 -117.529 101.037 -117.529 -171.165 GPRESSURE: 49088500 102.463 34.7917 56.0372 9.59136 253.317 -195.078 184.554 25.6871 -152.111 PRESSAVG: 49088500 -73.0998 30.8059 -22.2187 30.8059 84.3657 -31.0622 -22.2187 -31.0622 14.3981 GPRESSAVG: 49088500 -75.732 29.9943 -22.0834 30.6494 82.9342 -33.0336 -20.3226 -31.5922 15.2614 TIMING: 49088500 CPU: 100854, 0.00972772/step Wall: 100854, 0.00972772/step, 2.46301 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49088500 1920.7130 10318.1548 6887.5144 91.3412 -81310.3580 484.3392 0.0000 0.0000 24477.2851 -37131.0104 311.0605 -61608.2954 -36951.9100 310.6647 35.6212 67.8898 349815.7414 8.5546 7.4879 LDB: ============= START OF LOAD BALANCING ============== 100860 LDB: ============== END OF LOAD BALANCING =============== 100860 LDB: =============== DONE WITH MIGRATION ================ 100860 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100860 LDB: Largest compute 2622 load 0.042616 is 12.8% of average load 0.331688 LDB: Average compute 0.012533 is 3.8% of average load 0.331688 LDB: TIME 100860 LOAD: AVG 0.331688 MAX 0.35372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100860 LOAD: AVG 0.331688 MAX 0.35372 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100860 LOAD: AVG 0.331688 MAX 0.351012 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100860 LDB: =============== DONE WITH MIGRATION ================ 100860 Info: useSync: 1 useProxySync: 0 PRESSURE: 49089000 -91.4101 -102.789 -326.396 -102.789 -263.535 63.5673 -326.396 63.5673 -69.6294 GPRESSURE: 49089000 16.3234 -289.225 -480.831 -13.6776 -153.306 7.6383 -353.4 71.1745 -183.362 PRESSAVG: 49089000 23.2383 0.53358 -21.3548 0.53358 25.5692 -41.7138 -21.3548 -41.7138 -12.5704 GPRESSAVG: 49089000 25.4151 0.123034 -22.4804 1.20982 26.4845 -41.2806 -20.8125 -43.9775 -14.1602 TIMING: 49089000 CPU: 100858, 0.0097564/step Wall: 100858, 0.0097564/step, 2.46891 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49089000 1883.9143 10415.2199 6867.1984 101.2889 -81657.8501 798.4042 0.0000 0.0000 24305.5575 -37286.2669 308.8782 -61591.8244 -37106.2663 309.8298 -141.5248 -106.7813 348725.7136 12.0790 12.5798 PRESSURE: 49089500 -651.597 -0.638834 -115.753 -0.638834 -510.684 -344.43 -115.753 -344.43 -569.43 GPRESSURE: 49089500 -686.336 -46.4393 -125.968 -80.4564 -449.449 -321.106 -46.864 -258.716 -498.333 PRESSAVG: 49089500 -4.12048 -6.97743 2.71075 -6.97743 42.1807 -37.1381 2.71075 -37.1381 29.9139 GPRESSAVG: 49089500 -3.8557 -4.79508 3.01983 -6.93769 41.2399 -37.4851 2.2949 -36.5183 29.9583 TIMING: 49089500 CPU: 100863, 0.00972256/step Wall: 100863, 0.00972256/step, 2.459 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49089500 1931.3353 10463.6202 6845.9224 85.5637 -81462.4011 537.6851 0.0000 0.0000 24494.4490 -37103.8255 311.2786 -61598.2744 -36932.3554 309.9270 -577.2367 -544.7060 349465.5817 22.6580 22.4475 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 -398.041 -3.08202 -126.808 -3.08202 -403.257 -257.357 -126.808 -257.357 44.8527 GPRESSURE: 49090000 -534.572 87.4445 -102.676 86.5806 -243.33 -226.583 -107.053 -165.129 73.7098 PRESSAVG: 49090000 -4.0386 -1.87096 -6.70259 -1.87096 37.5554 46.2616 -6.70259 46.2616 -3.24034 GPRESSAVG: 49090000 -2.95462 -2.0721 -8.32063 -2.23073 38.58 46.4144 -8.84792 46.2339 -3.25412 TIMING: 49090000 CPU: 100868, 0.00978999/step Wall: 100868, 0.00978999/step, 2.47469 hours remaining, 3952.394531 MB of memory 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 1912.3150 10217.7065 6870.3433 81.8476 -81008.4267 485.7172 0.0000 0.0000 24335.7935 -37104.7036 309.2624 -61440.4971 -36930.5918 310.2723 -252.1484 -234.7305 350840.4643 10.0921 10.7904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49090000 PRESSURE: 49090500 209.042 -65.1502 30.0835 -65.1502 224.716 126.291 30.0835 126.291 -16.1145 GPRESSURE: 49090500 368.938 58.4716 -104.118 -63.2375 167.61 114.708 -35.678 172.327 -60.8871 PRESSAVG: 49090500 -77.58 -10.8648 -49.7246 -10.8648 42.4734 -58.5582 -49.7246 -58.5582 -17.2918 GPRESSAVG: 49090500 -76.7149 -10.6245 -51.0057 -10.3314 43.6038 -57.7198 -50.1638 -57.4151 -16.3361 TIMING: 49090500 CPU: 100873, 0.00978647/step Wall: 100873, 0.00978647/step, 2.47244 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49090500 1869.0815 10410.2651 6896.1236 99.4774 -81466.4186 612.5449 0.0000 0.0000 24635.3139 -36943.6122 313.0688 -61578.9261 -36762.3663 309.6453 139.2144 158.5535 349683.9143 -17.4661 -16.4824 LDB: ============= START OF LOAD BALANCING ============== 100875 LDB: ============== END OF LOAD BALANCING =============== 100875 LDB: =============== DONE WITH MIGRATION ================ 100875 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100876 LDB: Largest compute 2622 load 0.045077 is 13.7% of average load 0.330169 LDB: Average compute 0.012470 is 3.8% of average load 0.330169 LDB: TIME 100876 LOAD: AVG 0.330169 MAX 0.360022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100876 LOAD: AVG 0.330169 MAX 0.360022 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100876 LOAD: AVG 0.330169 MAX 0.349434 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100876 LDB: =============== DONE WITH MIGRATION ================ 100876 Info: useSync: 1 useProxySync: 0 PRESSURE: 49091000 -431.624 -143.348 166.677 -143.348 -258.813 -399.342 166.677 -399.342 40.1009 GPRESSURE: 49091000 -321.355 -89.4343 214.935 -105.804 -183.974 -338.006 114.37 -471.073 -121.059 PRESSAVG: 49091000 15.8762 37.7832 -5.3165 37.7832 -8.16141 -5.84692 -5.3165 -5.84692 1.37124 GPRESSAVG: 49091000 15.5063 39.5913 -4.16648 38.2918 -6.44339 -6.40296 -6.2214 -4.59111 0.6108 TIMING: 49091000 CPU: 100878, 0.00977703/step Wall: 100878, 0.00977703/step, 2.4687 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49091000 1898.4400 10378.8660 6819.7342 81.8262 -81126.3554 467.8217 0.0000 0.0000 24322.0855 -37157.5818 309.0882 -61479.6673 -36978.8843 311.3624 -216.7785 -208.7958 351128.3984 3.0287 3.2246 PRESSURE: 49091500 372.199 -55.3666 -119.669 -55.3666 536.238 -181.782 -119.669 -181.782 -11.3423 GPRESSURE: 49091500 316.235 -58.6456 -80.6919 -82.6146 557.029 -62.8895 6.77476 -22.4708 125.391 PRESSAVG: 49091500 -64.9658 5.24935 -15.6714 5.24935 31.3886 91.9184 -15.6714 91.9184 -18.1104 GPRESSAVG: 49091500 -63.6592 5.27597 -17.2906 5.7681 29.4872 92.3824 -13.2041 92.3285 -19.3829 TIMING: 49091500 CPU: 100883, 0.00969272/step Wall: 100883, 0.00969272/step, 2.44607 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49091500 1943.3269 10531.4701 6831.6825 92.1330 -81429.0679 634.5807 0.0000 0.0000 24428.5369 -36967.3378 310.4410 -61395.8747 -36790.8363 310.2992 299.0316 332.8850 349764.2630 -17.2292 -17.8516 PRESSURE: 49092000 320.358 -89.1542 138.357 -89.1542 -292.088 -50.7841 138.357 -50.7841 -27.7459 GPRESSURE: 49092000 159.786 95.175 142.785 -236.263 -213.669 9.08055 -96.2871 22.8896 86.9722 PRESSAVG: 49092000 9.65889 26.5296 -22.1747 26.5296 1.80044 12.9769 -22.1747 12.9769 -2.12146 GPRESSAVG: 49092000 8.29799 26.7543 -22.1866 25.1233 3.52601 12.7906 -24.4089 13.206 -3.90348 TIMING: 49092000 CPU: 100888, 0.00973982/step Wall: 100888, 0.00973982/step, 2.4566 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49092000 1865.7174 10340.2935 6808.4240 93.1249 -81452.4124 596.3195 0.0000 0.0000 24308.2028 -37440.3303 308.9118 -61748.5331 -37254.5247 310.2399 0.1748 11.0298 351135.7572 3.1126 2.6402 LDB: ============= START OF LOAD BALANCING ============== 100891 LDB: ============== END OF LOAD BALANCING =============== 100891 LDB: =============== DONE WITH MIGRATION ================ 100891 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100891 LDB: Largest compute 136 load 0.043661 is 13.2% of average load 0.330570 LDB: Average compute 0.012429 is 3.8% of average load 0.330570 LDB: TIME 100891 LOAD: AVG 0.33057 MAX 0.36184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100891 LOAD: AVG 0.33057 MAX 0.36184 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100891 LOAD: AVG 0.33057 MAX 0.349315 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100891 LDB: =============== DONE WITH MIGRATION ================ 100891 Info: useSync: 1 useProxySync: 0 PRESSURE: 49092500 -926.384 252.234 -225.906 252.234 -211.457 -31.7229 -225.906 -31.7229 -277.905 GPRESSURE: 49092500 -799.082 310.824 -203.999 214.996 -322.21 32.4599 -238.143 -67.6432 -263.919 PRESSAVG: 49092500 -11.5804 -25.8472 -23.8473 -25.8472 4.09099 63.7967 -23.8473 63.7967 23.9474 GPRESSAVG: 49092500 -12.1713 -27.5828 -22.633 -26.0957 3.74032 59.4851 -22.6649 63.9586 25.5087 TIMING: 49092500 CPU: 100892, 0.00968914/step Wall: 100892, 0.00968914/step, 2.44247 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49092500 1924.8720 10467.8095 6868.4246 95.3446 -81669.1382 501.4107 0.0000 0.0000 24474.8789 -37336.3977 311.0299 -61811.2766 -37164.8985 309.6598 -471.9155 -461.7370 349430.5483 5.4860 5.6926 PRESSURE: 49093000 -135.007 242.905 -30.611 242.905 -275.431 -214.551 -30.611 -214.551 -100.542 GPRESSURE: 49093000 -123.335 151.968 39.4851 208.622 -122.659 -71.6955 -187.459 -123.903 -213.455 PRESSAVG: 49093000 6.09275 1.26761 -3.50525 1.26761 -20.8077 6.58493 -3.50525 6.58493 -17.1089 GPRESSAVG: 49093000 6.41241 1.30508 -3.25598 3.86235 -19.029 7.2184 -3.43873 7.4634 -17.0277 TIMING: 49093000 CPU: 100897, 0.0097744/step Wall: 100897, 0.0097744/step, 2.46261 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49093000 1927.4070 10457.5381 6850.0798 87.9001 -81155.0457 292.9367 0.0000 0.0000 24357.2879 -37181.8960 309.5356 -61539.1839 -37005.2853 309.7628 -170.3263 -153.1496 348903.2291 -10.6079 -9.8814 PRESSURE: 49093500 -331.259 43.3087 -35.9825 43.3087 -136.112 472.813 -35.9825 472.813 177.512 GPRESSURE: 49093500 -211.015 -26.496 -70.9156 -57.5358 -213.143 577.945 108.864 424.684 166.566 PRESSAVG: 49093500 -52.6139 40.337 62.6624 40.337 42.9811 -10.8535 62.6624 -10.8535 2.30697 GPRESSAVG: 49093500 -50.2039 43.9498 62.2545 39.2885 42.8606 -11.6849 62.7005 -10.2933 2.4273 TIMING: 49093500 CPU: 100902, 0.00972679/step Wall: 100902, 0.00972679/step, 2.44926 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49093500 1924.9106 10318.9755 6885.4900 101.2845 -81354.8771 399.4121 0.0000 0.0000 24298.0156 -37426.7887 308.7823 -61724.8044 -37244.4325 309.6490 -96.6197 -85.8641 348912.8961 -2.4420 -1.6387 LDB: ============= START OF LOAD BALANCING ============== 100906 LDB: ============== END OF LOAD BALANCING =============== 100906 LDB: =============== DONE WITH MIGRATION ================ 100906 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100907 LDB: Largest compute 136 load 0.045002 is 13.6% of average load 0.331898 LDB: Average compute 0.012486 is 3.8% of average load 0.331898 LDB: TIME 100907 LOAD: AVG 0.331898 MAX 0.355698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100907 LOAD: AVG 0.331898 MAX 0.355698 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100907 LOAD: AVG 0.331898 MAX 0.350343 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100907 LDB: =============== DONE WITH MIGRATION ================ 100907 Info: useSync: 1 useProxySync: 0 PRESSURE: 49094000 -489.924 -157.931 297.789 -157.931 -440.67 -360.589 297.789 -360.589 -108.121 GPRESSURE: 49094000 -458.523 -91.8783 200.61 -90.4971 -477.083 -410.024 262.797 -460.571 -55.4911 PRESSAVG: 49094000 40.3976 16.2504 -51.4658 16.2504 -33.6091 2.31439 -51.4658 2.31439 -5.77481 GPRESSAVG: 49094000 40.3075 15.5104 -52.5861 18.8683 -33.2232 0.801985 -50.4189 1.4214 -4.99629 TIMING: 49094000 CPU: 100907, 0.00980729/step Wall: 100907, 0.0098073/step, 2.46817 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49094000 1884.6471 10487.8942 6778.0775 107.9649 -81078.3586 292.7012 0.0000 0.0000 24101.4061 -37425.6676 306.2838 -61527.0737 -37256.1126 308.7171 -346.2384 -330.3657 350020.7127 0.3379 0.6960 PRESSURE: 49094500 322.624 -80.0151 265.496 -80.0151 -73.5158 -191.514 265.496 -191.514 176.157 GPRESSURE: 49094500 385.558 -77.9323 184.285 -119.097 97.0974 -162.222 113.134 -83.1951 6.85297 PRESSAVG: 49094500 32.767 -30.4607 -11.1522 -30.4607 -14.3254 -56.7535 -11.1522 -56.7535 1.35908 GPRESSAVG: 49094500 33.0105 -33.1637 -11.0934 -30.3591 -13.3653 -56.5542 -11.0912 -57.0887 1.403 TIMING: 49094500 CPU: 100912, 0.0097194/step Wall: 100912, 0.0097194/step, 2.4447 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49094500 1890.4905 10271.7469 6832.1287 79.9683 -81740.4438 656.1498 0.0000 0.0000 24554.3880 -37455.5716 312.0404 -62009.9596 -37269.8774 308.5411 141.7548 163.1693 348755.0067 6.6002 7.0161 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 -596.609 226.964 -147.284 226.964 343.519 -156.696 -147.284 -156.696 332.149 GPRESSURE: 49095000 -324.902 198.819 -226.504 -171.671 104.813 -188.267 -101.954 -54.5705 365.903 PRESSAVG: 49095000 -12.4629 13.1537 9.67931 13.1537 8.20118 -10.8889 9.67931 -10.8889 -9.3776 GPRESSAVG: 49095000 -14.9755 13.5656 9.37547 11.6915 8.56514 -9.19835 8.72856 -9.11109 -9.80166 TIMING: 49095000 CPU: 100917, 0.00975849/step Wall: 100917, 0.00975849/step, 2.45318 hours remaining, 3952.394531 MB of memory 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 1909.6794 10448.0834 6827.2155 77.3500 -81488.6357 680.3869 0.0000 0.0000 24319.3555 -37226.5650 309.0535 -61545.9205 -37038.0810 309.3568 26.3530 48.6050 349632.4511 -4.5464 -5.4040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49095000 LDB: ============= START OF LOAD BALANCING ============== 100922 LDB: ============== END OF LOAD BALANCING =============== 100922 LDB: =============== DONE WITH MIGRATION ================ 100922 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100922 LDB: Largest compute 136 load 0.041427 is 12.5% of average load 0.330941 LDB: Average compute 0.012471 is 3.8% of average load 0.330941 LDB: TIME 100922 LOAD: AVG 0.330941 MAX 0.35407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100922 LOAD: AVG 0.330941 MAX 0.35407 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100922 LOAD: AVG 0.330941 MAX 0.349133 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100922 LDB: =============== DONE WITH MIGRATION ================ 100922 Info: useSync: 1 useProxySync: 0 PRESSURE: 49095500 12.5419 70.3639 242.89 70.3639 157.764 -122.932 242.89 -122.932 -252.242 GPRESSURE: 49095500 2.82067 -58.247 168.15 -51.069 139.992 -69.2252 37.1348 -205.468 -147.86 PRESSAVG: 49095500 39.2908 -88.8521 44.7616 -88.8521 -35.8252 -17.7539 44.7616 -17.7539 3.77811 GPRESSAVG: 49095500 37.5716 -88.3239 45.9765 -87.977 -37.0576 -16.8272 43.4472 -20.6838 6.00399 TIMING: 49095500 CPU: 100922, 0.00982635/step Wall: 100922, 0.00982635/step, 2.46887 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49095500 1846.8774 10313.0169 6885.1348 88.9603 -81330.9105 602.3780 0.0000 0.0000 24304.3216 -37290.2214 308.8625 -61594.5430 -37112.5014 309.7448 -27.3118 -1.6825 350573.8893 2.4146 2.1727 PRESSURE: 49096000 -73.9377 -472.382 161.47 -472.382 -341.488 -242.12 161.47 -242.12 373.757 GPRESSURE: 49096000 83.7822 -604.422 -123.389 -481.555 -278.548 -161.589 193.947 7.98294 213.248 PRESSAVG: 49096000 55.1087 -13.6187 35.9671 -13.6187 29.2114 -23.4859 35.9671 -23.4859 1.36752 GPRESSAVG: 49096000 57.0529 -13.6049 35.5131 -11.923 28.215 -23.0789 36.6722 -24.2794 1.24526 TIMING: 49096000 CPU: 100927, 0.00970143/step Wall: 100927, 0.00970143/step, 2.43614 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49096000 1906.2005 10441.5675 6847.3620 86.9396 -81485.2072 584.5583 0.0000 0.0000 24558.9249 -37059.6544 312.0980 -61618.5794 -36875.0212 310.5317 -13.8893 6.1609 351099.6776 28.5625 28.8377 PRESSURE: 49096500 509.573 55.4938 -315.265 55.4938 -197.819 -423.702 -315.265 -423.702 581.398 GPRESSURE: 49096500 587.88 -129.943 -354.864 -36.9407 -227.469 -447.648 -220.467 -288.129 590.456 PRESSAVG: 49096500 5.74655 -76.0041 60.5204 -76.0041 -22.2763 -8.21456 60.5204 -8.21456 -4.39292 GPRESSAVG: 49096500 6.25054 -74.6528 60.3003 -78.4146 -24.0756 -9.34014 59.3316 -4.72821 -4.31371 TIMING: 49096500 CPU: 100932, 0.00976338/step Wall: 100932, 0.00976338/step, 2.45034 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49096500 1919.4272 10448.5243 6878.2164 96.0473 -81675.9732 709.6653 0.0000 0.0000 24300.4047 -37323.6880 308.8127 -61624.0927 -37150.2735 309.5157 297.7170 316.9556 348065.6773 -6.9742 -7.3796 LDB: ============= START OF LOAD BALANCING ============== 100938 LDB: ============== END OF LOAD BALANCING =============== 100938 LDB: =============== DONE WITH MIGRATION ================ 100938 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100938 LDB: Largest compute 95 load 0.042926 is 13.0% of average load 0.329618 LDB: Average compute 0.012464 is 3.8% of average load 0.329618 LDB: TIME 100938 LOAD: AVG 0.329618 MAX 0.355445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100938 LOAD: AVG 0.329618 MAX 0.355445 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100938 LOAD: AVG 0.329618 MAX 0.348697 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100938 LDB: =============== DONE WITH MIGRATION ================ 100938 Info: useSync: 1 useProxySync: 0 PRESSURE: 49097000 413.42 -274.622 117.383 -274.622 534.576 -101.503 117.383 -101.503 333.77 GPRESSURE: 49097000 420.489 -154.239 82.4993 -134.147 458.81 -109.898 293.922 -52.0718 411.048 PRESSAVG: 49097000 54.0585 -34.7254 4.26861 -34.7254 26.792 -23.052 4.26861 -23.052 -19.8247 GPRESSAVG: 49097000 55.4878 -35.332 4.86577 -33.0831 25.8514 -24.4796 4.10673 -24.9358 -19.6497 TIMING: 49097000 CPU: 100936, 0.00978266/step Wall: 100936, 0.00978266/step, 2.45382 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49097000 1884.9758 10518.8867 6879.4073 85.8763 -81356.0773 612.2511 0.0000 0.0000 24175.1582 -37199.5219 307.2211 -61374.6801 -37021.4352 310.4587 427.2550 430.1159 349581.3065 20.3419 20.5632 PRESSURE: 49097500 124.894 242.81 -300.336 242.81 69.7832 -533.519 -300.336 -533.519 275.861 GPRESSURE: 49097500 126.751 282.247 -215.06 -48.4089 17.5371 -294.318 -340.813 -621.61 344.099 PRESSAVG: 49097500 -47.875 4.08899 7.49673 4.08899 61.2235 5.90492 7.49673 5.90492 7.11435 GPRESSAVG: 49097500 -48.1294 4.59933 9.2099 3.95786 61.3421 8.06945 6.51162 6.39834 7.11329 TIMING: 49097500 CPU: 100941, 0.00973194/step Wall: 100941, 0.00973194/step, 2.43974 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49097500 1910.1940 10422.4957 6889.2594 99.3009 -81529.1903 607.4083 0.0000 0.0000 24387.6390 -37212.8930 309.9213 -61600.5320 -37021.2934 309.9746 156.8461 162.7957 349477.8248 6.8209 6.7753 PRESSURE: 49098000 68.6765 -109.991 -10.4397 -109.991 -236.036 22.7047 -10.4397 22.7047 63.8713 GPRESSURE: 49098000 -50.8425 -20.6194 -43.3436 -127.749 -53.7266 -5.95248 -158.69 -26.4447 51.2597 PRESSAVG: 49098000 -68.4238 0.974059 56.6826 0.974059 6.02362 -11.4104 56.6826 -11.4104 -7.38091 GPRESSAVG: 49098000 -70.0078 0.611867 55.5365 1.4435 5.69151 -12.7237 56.8236 -10.6145 -6.93011 TIMING: 49098000 CPU: 100946, 0.00971411/step Wall: 100946, 0.00971411/step, 2.43392 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49098000 1905.1719 10521.3229 6892.5161 92.7621 -81271.8830 511.9175 0.0000 0.0000 24436.5599 -36911.6327 310.5430 -61348.1926 -36734.4082 310.3766 -34.4960 -17.7698 349962.8025 -23.2604 -23.7488 PRESSURE: 49098500 -376.147 -162.391 -130.897 -162.391 -19.4625 11.2794 -130.897 11.2794 592.658 GPRESSURE: 49098500 -528.86 -150.993 -270.608 -184.975 125.247 -26.2836 -176.355 68.0655 650.258 PRESSAVG: 49098500 17.3496 19.8463 23.7569 19.8463 -22.6111 -33.9917 23.7569 -33.9917 21.0359 GPRESSAVG: 49098500 15.483 19.9441 23.1154 20.7772 -23.5072 -34.3694 23.2044 -32.5581 22.6992 TIMING: 49098500 CPU: 100951, 0.00978843/step Wall: 100951, 0.00978843/step, 2.45119 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49098500 1914.1106 10507.9359 6880.1439 88.2698 -81390.1313 515.4598 0.0000 0.0000 24477.3299 -37006.8815 311.0611 -61484.2114 -36819.8876 311.4538 65.6828 82.2148 349704.1697 5.2581 4.8917 LDB: ============= START OF LOAD BALANCING ============== 100953 LDB: ============== END OF LOAD BALANCING =============== 100953 LDB: =============== DONE WITH MIGRATION ================ 100953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100954 LDB: Largest compute 107 load 0.046161 is 14.0% of average load 0.330683 LDB: Average compute 0.012442 is 3.8% of average load 0.330683 LDB: TIME 100954 LOAD: AVG 0.330683 MAX 0.356421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100954 LOAD: AVG 0.330683 MAX 0.356421 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100954 LOAD: AVG 0.330683 MAX 0.349599 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100954 LDB: =============== DONE WITH MIGRATION ================ 100954 Info: useSync: 1 useProxySync: 0 PRESSURE: 49099000 80.4709 151.27 -38.7751 151.27 -7.94819 106.885 -38.7751 106.885 273.747 GPRESSURE: 49099000 111.018 -0.186909 -162.345 76.6235 70.98 180.12 -45.369 44.0725 224.349 PRESSAVG: 49099000 18.0122 9.30444 29.1727 9.30444 -7.31038 1.78605 29.1727 1.78605 -1.90627 GPRESSAVG: 49099000 18.0495 11.1514 29.0085 8.59475 -8.65066 3.88512 28.3187 2.36945 -1.9173 TIMING: 49099000 CPU: 100956, 0.00975966/step Wall: 100956, 0.00975966/step, 2.44263 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49099000 1920.6991 10449.9818 6896.6968 88.4591 -81288.6189 617.2585 0.0000 0.0000 24341.2712 -36974.2524 309.3320 -61315.5236 -36794.0274 311.0047 115.4232 135.4489 349549.6738 2.9319 2.4939 PRESSURE: 49099500 -517.486 -43.8334 67.7061 -43.8334 -213.634 356.86 67.7061 356.86 -461.118 GPRESSURE: 49099500 -444.939 19.9641 35.1289 29.5874 -294.763 396.08 -312.122 420.236 -369.586 PRESSAVG: 49099500 59.2751 -6.66125 15.7206 -6.66125 -93.1437 52.444 15.7206 52.444 -6.91672 GPRESSAVG: 49099500 59.5568 -5.94299 15.1057 -7.5922 -92.2559 53.632 13.307 52.5556 -5.04378 TIMING: 49099500 CPU: 100961, 0.00965987/step Wall: 100961, 0.00965987/step, 2.41631 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49099500 1893.8156 10439.6023 6901.9832 89.9562 -81150.3815 377.1292 0.0000 0.0000 24587.8138 -36860.0811 312.4651 -61447.8949 -36684.9402 310.9087 -397.4127 -369.7628 352019.3562 -13.5951 -12.5809 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 172.266 -203.536 -85.3808 -203.536 -382.786 -290.466 -85.3808 -290.466 -215.227 GPRESSURE: 49100000 222.228 -163.344 -199.973 -50.1764 -402.218 -166.466 -267.621 -212.079 -174.843 PRESSAVG: 49100000 61.1134 -23.3678 -32.9956 -23.3678 -40.323 16.9056 -32.9956 16.9056 12.5766 GPRESSAVG: 49100000 61.872 -23.7173 -32.7044 -24.0093 -41.6141 18.6934 -33.7012 16.4626 12.1338 TIMING: 49100000 CPU: 100966, 0.00980094/step Wall: 100966, 0.00980094/step, 2.45024 hours remaining, 3952.394531 MB of memory 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 1834.9592 10317.4600 6891.0603 91.2968 -81547.0248 634.4232 0.0000 0.0000 24478.5886 -37299.2367 311.0771 -61777.8253 -37116.6223 310.0712 -141.9160 -118.2776 350591.0650 11.1223 10.7972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49100000 LDB: ============= START OF LOAD BALANCING ============== 100969 LDB: ============== END OF LOAD BALANCING =============== 100969 LDB: =============== DONE WITH MIGRATION ================ 100969 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100969 LDB: Largest compute 107 load 0.043511 is 13.1% of average load 0.331141 LDB: Average compute 0.012439 is 3.8% of average load 0.331141 LDB: TIME 100969 LOAD: AVG 0.331141 MAX 0.356457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100969 LOAD: AVG 0.331141 MAX 0.356457 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100969 LOAD: AVG 0.331141 MAX 0.350665 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100969 LDB: =============== DONE WITH MIGRATION ================ 100969 Info: useSync: 1 useProxySync: 0 PRESSURE: 49100500 -509.168 103.356 157.409 103.356 -382.357 359.764 157.409 359.764 -338.93 GPRESSURE: 49100500 -466.769 61.2706 222.514 109.627 -367.541 317.495 159.529 259.936 -359.096 PRESSAVG: 49100500 55.2003 22.0368 -4.39144 22.0368 -12.5236 70.383 -4.39144 70.383 -24.3423 GPRESSAVG: 49100500 56.6984 19.7603 -3.06153 23.7394 -11.8537 68.3352 -6.22892 72.0892 -24.5523 TIMING: 49100500 CPU: 100971, 0.00987804/step Wall: 100971, 0.00987805/step, 2.46814 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49100500 1891.4661 10419.6054 6905.6880 84.0546 -81210.3079 360.4005 0.0000 0.0000 24235.2754 -37313.8180 307.9850 -61549.0934 -37143.7291 308.4322 -410.1516 -397.8019 350171.1224 6.1115 6.7641 PRESSURE: 49101000 213.744 41.4079 -227.253 41.4079 -98.7084 54.8376 -227.253 54.8376 228.841 GPRESSURE: 49101000 0.116053 92.3255 -79.176 99.2059 124.149 110.081 -518.03 2.65485 216.435 PRESSAVG: 49101000 21.0852 22.3674 8.51636 22.3674 -18.8352 29.7802 8.51636 29.7802 21.287 GPRESSAVG: 49101000 20.5341 23.3898 7.4928 21.0468 -20.2849 29.7568 7.75997 28.7229 19.751 TIMING: 49101000 CPU: 100975, 0.00978578/step Wall: 100975, 0.00978578/step, 2.44373 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49101000 1943.2678 10436.2975 6846.8554 97.2461 -81560.8193 761.6294 0.0000 0.0000 24337.5537 -37137.9694 309.2848 -61475.5231 -36962.7177 309.4127 114.6256 113.5665 350407.9413 7.8457 6.6667 PRESSURE: 49101500 186.633 -126.473 98.0781 -126.473 188.877 119.641 98.0781 119.641 330.307 GPRESSURE: 49101500 357.855 -94.8075 146.51 60.7092 151.544 -65.6213 147.172 97.9917 268.905 PRESSAVG: 49101500 -36.6639 33.3371 -56.7389 33.3371 19.6426 -44.4021 -56.7389 -44.4021 -6.18849 GPRESSAVG: 49101500 -37.5058 33.5106 -57.5392 34.7374 18.8031 -43.9107 -56.1775 -44.8539 -4.51296 TIMING: 49101500 CPU: 100980, 0.00976899/step Wall: 100980, 0.00976899/step, 2.43818 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49101500 1878.2029 10325.3475 6849.3588 97.3453 -81495.6884 682.2036 0.0000 0.0000 24451.4201 -37211.8101 310.7318 -61663.2303 -37030.5910 309.5055 235.2726 259.4347 349363.6144 -7.7366 -7.7386 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 2637 load 0.046677 is 14.2% of average load 0.329702 LDB: Average compute 0.012442 is 3.8% of average load 0.329702 LDB: TIME 100985 LOAD: AVG 0.329702 MAX 0.350526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 100985 LOAD: AVG 0.329702 MAX 0.350526 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 100985 LOAD: AVG 0.329702 MAX 0.349164 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 100985 LDB: =============== DONE WITH MIGRATION ================ 100985 Info: useSync: 1 useProxySync: 0 PRESSURE: 49102000 138.82 -283.874 -380.237 -283.874 224.851 85.2195 -380.237 85.2195 47.3934 GPRESSURE: 49102000 105.89 -228.575 -339.755 -87.7805 253.023 -55.2224 -213.465 84.6751 106.391 PRESSAVG: 49102000 -62.122 0.987021 -42.2292 0.987021 82.1473 -12.2356 -42.2292 -12.2356 -3.66941 GPRESSAVG: 49102000 -62.7125 2.61562 -40.6198 -1.92032 81.0507 -13.2488 -43.6089 -13.0999 -3.92685 TIMING: 49102000 CPU: 100985, 0.00983408/step Wall: 100985, 0.00983408/step, 2.45306 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49102000 1865.8376 10546.6293 6875.1298 94.9128 -81573.9657 683.9368 0.0000 0.0000 24269.4881 -37238.0312 308.4198 -61507.5194 -37063.4244 309.7362 137.0216 155.1012 350717.9051 5.4520 4.8038 PRESSURE: 49102500 405.479 -39.0057 63.5591 -39.0057 460.646 -69.8951 63.5591 -69.8951 69.451 GPRESSURE: 49102500 375.257 69.3302 -130.946 8.76507 527.994 -8.83148 85.0601 -63.7512 91.6822 PRESSAVG: 49102500 -11.3433 -5.484 -35.4115 -5.484 -38.2546 3.10744 -35.4115 3.10744 -10.7514 GPRESSAVG: 49102500 -9.93152 -6.37114 -35.3754 -5.42027 -37.4001 4.99715 -35.1461 1.70311 -9.5163 TIMING: 49102500 CPU: 100990, 0.00981977/step Wall: 100990, 0.00981977/step, 2.44812 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49102500 1911.8939 10401.9851 6911.5536 85.5288 -81419.9394 688.6387 0.0000 0.0000 24273.1516 -37147.1876 308.4664 -61420.3392 -36976.0583 309.2908 311.8589 331.6442 349960.2061 -20.1164 -18.9493 PRESSURE: 49103000 -753.427 -59.8315 29.1149 -59.8315 -109.998 -242.008 29.1149 -242.008 -56.4393 GPRESSURE: 49103000 -594.59 -168.275 -104.363 -112.092 -144.039 -259.394 25.3029 -144.155 -93.4765 PRESSAVG: 49103000 42.8714 24.0458 10.4221 24.0458 -78.7744 65.6327 10.4221 65.6327 -20.7044 GPRESSAVG: 49103000 43.3976 25.6751 11.6537 23.5716 -77.0836 65.8293 9.74505 65.4049 -22.0717 TIMING: 49103000 CPU: 100995, 0.00974064/step Wall: 100995, 0.00974064/step, 2.42704 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49103000 1878.4904 10424.7687 6856.2029 96.7643 -81309.7140 327.7511 0.0000 0.0000 24501.4240 -37224.3125 311.3673 -61725.7365 -37041.9047 309.7327 -306.6215 -277.3685 348460.0474 -18.8691 -18.5859 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 ============== 101001 LDB: Largest compute 2621 load 0.042772 is 13.0% of average load 0.329550 LDB: Average compute 0.012448 is 3.8% of average load 0.329550 LDB: TIME 101001 LOAD: AVG 0.32955 MAX 0.350623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101001 LOAD: AVG 0.32955 MAX 0.350623 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101001 LOAD: AVG 0.32955 MAX 0.347837 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101001 LDB: =============== DONE WITH MIGRATION ================ 101001 Info: useSync: 1 useProxySync: 0 PRESSURE: 49103500 -565.188 49.6756 226.351 49.6756 -204.355 -121.459 226.351 -121.459 -155.148 GPRESSURE: 49103500 -600.347 -29.5989 197.615 -69.2763 37.2369 -147.902 154.781 17.4596 -293.381 PRESSAVG: 49103500 18.5552 -49.9228 38.1657 -49.9228 -26.5028 4.00873 38.1657 4.00873 -17.353 GPRESSAVG: 49103500 18.4892 -52.0908 38.1409 -50.8552 -27.9681 1.92661 34.9247 3.08598 -17.4234 TIMING: 49103500 CPU: 101000, 0.0098015/step Wall: 101000, 0.0098015/step, 2.44085 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49103500 1897.4749 10380.6646 6896.7261 89.2982 -81043.2534 573.9874 0.0000 0.0000 24218.1342 -36986.9679 307.7672 -61205.1022 -36812.1548 310.5601 -308.2305 -285.4972 350518.6925 -8.4335 -8.9675 PRESSURE: 49104000 -402.938 -35.0515 -63.2373 -35.0515 -42.0704 375.523 -63.2373 375.523 409.005 GPRESSURE: 49104000 -405.447 -168.557 -176.424 89.6994 -45.1312 377.253 -76.6918 377.774 453.026 PRESSAVG: 49104000 20.5205 -9.86506 -19.1344 -9.86506 7.55627 -18.8054 -19.1344 -18.8054 31.1166 GPRESSAVG: 49104000 20.9484 -9.1924 -19.1841 -8.67603 8.9352 -17.061 -17.4131 -19.4751 30.4974 TIMING: 49104000 CPU: 101005, 0.00976655/step Wall: 101005, 0.00976655/step, 2.43078 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49104000 1884.2306 10475.6002 6883.4621 102.3739 -81409.1035 604.0510 0.0000 0.0000 24439.1709 -37020.2147 310.5762 -61459.3856 -36840.6203 310.0792 -12.0013 0.8161 349287.2150 19.7311 20.1270 PRESSURE: 49104500 456.225 231.571 237.064 231.571 266.055 -34.226 237.064 -34.226 445.291 GPRESSURE: 49104500 442.908 277.839 272.717 179.157 195.493 47.6219 335.715 2.87751 532.744 PRESSAVG: 49104500 -37.6959 -18.7528 10.2647 -18.7528 10.4416 37.0714 10.2647 37.0714 9.34762 GPRESSAVG: 49104500 -37.2283 -20.22 9.35737 -18.8559 9.76043 37.8493 10.3751 35.681 13.3698 TIMING: 49104500 CPU: 101010, 0.00974464/step Wall: 101010, 0.00974464/step, 2.42398 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49104500 1885.8353 10434.9540 6904.9137 93.7812 -81507.1354 781.4123 0.0000 0.0000 24298.7904 -37107.4485 308.7922 -61406.2389 -36931.1310 310.6739 389.1902 390.3816 350135.2428 -5.9689 -4.6994 LDB: ============= START OF LOAD BALANCING ============== 101016 LDB: ============== END OF LOAD BALANCING =============== 101016 LDB: =============== DONE WITH MIGRATION ================ 101016 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101016 LDB: Largest compute 2527 load 0.042676 is 12.9% of average load 0.329886 LDB: Average compute 0.012411 is 3.8% of average load 0.329886 LDB: TIME 101016 LOAD: AVG 0.329886 MAX 0.353009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101016 LOAD: AVG 0.329886 MAX 0.353009 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101016 LOAD: AVG 0.329886 MAX 0.349269 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101016 LDB: =============== DONE WITH MIGRATION ================ 101016 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49105000 WRITING COORDINATES TO RESTART FILE AT STEP 49105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49105000 -437.498 -206.298 171.73 -206.298 -486.344 -399.176 171.73 -399.176 849.995 GPRESSURE: 49105000 -364.192 -157.864 177.768 -247.752 -401.751 -280.866 86.3092 -392.422 746.986 PRESSAVG: 49105000 -33.6776 -14.1188 -12.6582 -14.1188 28.2149 -10.5482 -12.6582 -10.5482 11.0847 GPRESSAVG: 49105000 -32.8221 -11.7324 -9.88329 -13.966 29.234 -9.55503 -14.0922 -8.95874 10.6078 TIMING: 49105000 CPU: 101015, 0.00979661/step Wall: 101015, 0.00979661/step, 2.43555 hours remaining, 3952.394531 MB of memory 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 1910.5219 10352.9538 6897.4932 82.1088 -81368.4011 687.7335 0.0000 0.0000 24227.5561 -37210.0338 307.8869 -61437.5900 -37034.1738 308.9963 -24.6156 -6.3189 349466.3282 1.8740 2.3399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49105000 PRESSURE: 49105500 363.935 14.9264 308.17 14.9264 -20.4294 249.509 308.17 249.509 159.046 GPRESSURE: 49105500 333.022 73.8298 255.484 83.5715 12.9173 339.548 298.292 208.654 198.25 PRESSAVG: 49105500 -7.6116 -34.0612 14.3795 -34.0612 -50.4553 27.4759 14.3795 27.4759 -21.9319 GPRESSAVG: 49105500 -6.49874 -34.4291 13.7646 -33.6205 -49.2755 26.8344 12.3051 27.4513 -22.2281 TIMING: 49105500 CPU: 101019, 0.00968936/step Wall: 101019, 0.00968936/step, 2.40754 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49105500 1907.7389 10334.8795 6886.5562 86.4038 -81466.7660 709.9759 0.0000 0.0000 24365.7667 -37175.4451 309.6433 -61541.2118 -37004.7102 309.6214 167.5171 181.3967 349737.3472 -26.6663 -26.0008 PRESSURE: 49106000 10.444 -174.94 64.759 -174.94 115.959 -202.028 64.759 -202.028 -94.9001 GPRESSURE: 49106000 -1.00164 -73.8757 159.992 -361.166 173.467 -268.459 -181.058 -65.3085 -138.868 PRESSAVG: 49106000 13.5204 7.52397 -20.7458 7.52397 -32.4255 -17.5859 -20.7458 -17.5859 -22.5155 GPRESSAVG: 49106000 13.8646 7.17236 -20.2059 6.67062 -32.268 -18.674 -20.5086 -16.7788 -22.3655 TIMING: 49106000 CPU: 101024, 0.00974512/step Wall: 101024, 0.00974512/step, 2.42004 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49106000 1926.1166 10459.5339 6838.1444 91.2017 -81434.1550 706.5868 0.0000 0.0000 24283.0698 -37129.5017 308.5924 -61412.5715 -36956.7692 309.0337 10.5011 11.1992 349922.9399 -13.8069 -13.5896 PRESSURE: 49106500 -521.903 196.218 -393.11 196.218 298.818 -197.691 -393.11 -197.691 -387.752 GPRESSURE: 49106500 -397.768 124.534 -363.789 70.4617 210.823 -186.12 -423.326 -388.229 -282.663 PRESSAVG: 49106500 -35.6421 22.7601 -110.404 22.7601 16.7473 -3.82293 -110.404 -3.82293 -5.03338 GPRESSAVG: 49106500 -33.6884 23.4781 -111.174 21.4631 16.6576 -4.05322 -111.907 -4.20524 -5.4907 TIMING: 49106500 CPU: 101029, 0.00977281/step Wall: 101029, 0.00977281/step, 2.42556 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49106500 1900.3069 10324.6552 6856.2150 86.0374 -81241.0503 441.2795 0.0000 0.0000 24354.7481 -37277.8082 309.5033 -61632.5564 -37093.8215 309.3318 -203.6124 -156.5360 350982.2745 -7.9761 -7.5072 LDB: ============= START OF LOAD BALANCING ============== 101031 LDB: ============== END OF LOAD BALANCING =============== 101031 LDB: =============== DONE WITH MIGRATION ================ 101031 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101032 LDB: Largest compute 2527 load 0.043381 is 13.2% of average load 0.328790 LDB: Average compute 0.012429 is 3.8% of average load 0.328790 LDB: TIME 101032 LOAD: AVG 0.32879 MAX 0.35302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101032 LOAD: AVG 0.32879 MAX 0.35302 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101032 LOAD: AVG 0.32879 MAX 0.347897 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101032 LDB: =============== DONE WITH MIGRATION ================ 101032 Info: useSync: 1 useProxySync: 0 PRESSURE: 49107000 6.15197 229.992 119.269 229.992 189.642 -89.8934 119.269 -89.8934 96.0634 GPRESSURE: 49107000 -91.6529 221.072 55.5144 238.869 226.564 -112.403 156.032 -31.1877 212.205 PRESSAVG: 49107000 -47.3298 24.6997 47.1997 24.6997 31.952 -3.21095 47.1997 -3.21095 -1.63716 GPRESSAVG: 49107000 -48.2953 25.8425 49.0668 23.9831 31.8567 -3.46968 47.9345 -2.3658 -1.96215 TIMING: 49107000 CPU: 101034, 0.00974707/step Wall: 101034, 0.00974706/step, 2.41781 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49107000 1894.0627 10385.1951 6847.6932 95.8211 -81411.5680 496.0998 0.0000 0.0000 24301.7977 -37390.8984 308.8304 -61692.6961 -37223.0721 308.7954 97.2859 115.7055 348853.9270 -5.6717 -6.1336 PRESSURE: 49107500 -214.553 48.261 152.273 48.261 -89.9104 30.8453 152.273 30.8453 606.917 GPRESSURE: 49107500 -133.705 -185.778 161.113 234.724 -183.201 -5.57405 93.5577 -39.3984 648.262 PRESSAVG: 49107500 -43.1904 12.2404 10.6896 12.2404 27.294 -8.51043 10.6896 -8.51043 4.79075 GPRESSAVG: 49107500 -41.0913 10.7139 7.57828 12.4469 25.4904 -10.2139 10.1705 -6.88624 4.03772 TIMING: 49107500 CPU: 101039, 0.00974979/step Wall: 101039, 0.00974979/step, 2.41713 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49107500 1916.6187 10426.7993 6878.4054 90.7234 -81332.1584 506.5225 0.0000 0.0000 24407.3781 -37105.7110 310.1721 -61513.0891 -36935.8374 309.2053 100.8177 110.4521 350382.6773 -3.7019 -3.8544 PRESSURE: 49108000 236.558 -162.8 -434.419 -162.8 6.89258 79.3087 -434.419 79.3087 356.442 GPRESSURE: 49108000 172.649 -144.451 -540.797 -43.6959 25.3867 -53.4629 -192.749 -126.467 452.509 PRESSAVG: 49108000 20.906 -5.58354 -18.3101 -5.58354 16.6925 -15.6152 -18.3101 -15.6152 3.47722 GPRESSAVG: 49108000 20.7506 -4.63707 -16.9518 -6.43604 17.3062 -15.8709 -19.0989 -14.9995 3.44977 TIMING: 49108000 CPU: 101044, 0.0097811/step Wall: 101044, 0.0097811/step, 2.42354 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49108000 1917.3405 10367.4019 6849.5544 100.3795 -81561.6413 702.0094 0.0000 0.0000 24581.3863 -37043.5692 312.3835 -61624.9555 -36856.7738 310.0525 199.9641 216.8482 350621.7165 13.6919 13.8355 LDB: ============= START OF LOAD BALANCING ============== 101047 LDB: ============== END OF LOAD BALANCING =============== 101047 LDB: =============== DONE WITH MIGRATION ================ 101047 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101047 LDB: Largest compute 2527 load 0.043675 is 13.2% of average load 0.330554 LDB: Average compute 0.012467 is 3.8% of average load 0.330554 LDB: TIME 101047 LOAD: AVG 0.330554 MAX 0.353949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101047 LOAD: AVG 0.330554 MAX 0.353949 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101047 LOAD: AVG 0.330554 MAX 0.349933 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101047 LDB: =============== DONE WITH MIGRATION ================ 101047 Info: useSync: 1 useProxySync: 0 PRESSURE: 49108500 237.67 -50.9427 -118.015 -50.9427 -596.726 -101.786 -118.015 -101.786 309.576 GPRESSURE: 49108500 230.713 25.5707 -89.7245 113.218 -413.198 -62.9506 -58.3169 -39.1197 236.889 PRESSAVG: 49108500 17.8489 -22.6608 -45.3583 -22.6608 -27.7041 -12.2706 -45.3583 -12.2706 -18.7705 GPRESSAVG: 49108500 17.6415 -23.5876 -45.9045 -22.236 -27.1584 -11.72 -44.286 -15.5331 -18.0971 TIMING: 49108500 CPU: 101049, 0.00978492/step Wall: 101049, 0.00978492/step, 2.42313 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49108500 1943.2657 10395.1090 6874.1199 88.0828 -81450.3580 678.1963 0.0000 0.0000 24310.8517 -37160.7325 308.9455 -61471.5842 -36994.6326 309.8897 -16.4932 18.1349 351275.2230 -9.5419 -9.2047 PRESSURE: 49109000 -596.859 -56.0822 132.121 -56.0822 66.5128 -105.527 132.121 -105.527 -332.224 GPRESSURE: 49109000 -405.586 62.7336 179.87 -52.6586 -205.188 -145.251 143.221 -183.536 -225.514 PRESSAVG: 49109000 37.6188 -26.8926 33.8915 -26.8926 -42.7819 -1.40311 33.8915 -1.40311 -18.7718 GPRESSAVG: 49109000 38.0841 -25.761 34.483 -27.2461 -42.4318 -1.41219 32.7462 -0.688859 -18.8681 TIMING: 49109000 CPU: 101054, 0.00973239/step Wall: 101054, 0.00973239/step, 2.40877 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49109000 1929.4713 10551.9284 6869.0633 86.2763 -81505.2194 534.2299 0.0000 0.0000 24430.1344 -37104.1158 310.4613 -61534.2502 -36922.3244 310.0805 -287.5236 -278.7626 351519.1411 -7.9783 -7.7386 PRESSURE: 49109500 -219.638 -61.1762 -86.185 -61.1762 -123.918 -246.007 -86.185 -246.007 75.2728 GPRESSURE: 49109500 -85.6302 54.1417 -94.2938 -123.267 -179.266 -348.115 87.2845 -370.326 6.37373 PRESSAVG: 49109500 24.9101 -39.8344 -75.1364 -39.8344 -9.65671 31.78 -75.1363 31.78 2.461 GPRESSAVG: 49109500 26.1159 -38.5702 -74.9687 -38.4159 -6.56246 31.9611 -74.1579 31.4904 0.973077 TIMING: 49109500 CPU: 101059, 0.00975034/step Wall: 101059, 0.00975034/step, 2.41186 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49109500 1907.2912 10515.4337 6813.5311 92.0171 -81646.9637 684.2641 0.0000 0.0000 24284.6881 -37349.7384 308.6130 -61634.4266 -37183.1303 309.5080 -89.4278 -86.1741 350900.6604 5.9048 6.8422 LDB: ============= START OF LOAD BALANCING ============== 101063 LDB: ============== END OF LOAD BALANCING =============== 101063 LDB: =============== DONE WITH MIGRATION ================ 101063 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101063 LDB: Largest compute 2523 load 0.042290 is 12.8% of average load 0.329365 LDB: Average compute 0.012435 is 3.8% of average load 0.329365 LDB: TIME 101063 LOAD: AVG 0.329365 MAX 0.355175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101063 LOAD: AVG 0.329365 MAX 0.355175 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101063 LOAD: AVG 0.329365 MAX 0.348611 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101063 LDB: =============== DONE WITH MIGRATION ================ 101063 Info: useSync: 1 useProxySync: 0 PRESSURE: 49110000 -631.655 95.4817 -350.954 95.4817 -530.237 -132.613 -350.954 -132.613 -949.616 GPRESSURE: 49110000 -639.652 102.055 -235.177 20.1019 -391.603 -207.676 -316.687 -150.745 -1044.5 PRESSAVG: 49110000 -6.23418 -14.8824 -1.03755 -14.8824 -0.37034 27.9058 -1.03755 27.9058 -10.0338 GPRESSAVG: 49110000 -5.77896 -15.6008 -1.76001 -15.1986 -1.45105 27.8419 -1.76277 26.6763 -10.542 TIMING: 49110000 CPU: 101063, 0.00975346/step Wall: 101063, 0.00975346/step, 2.41127 hours remaining, 3952.394531 MB of memory 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 1933.9508 10397.5125 6862.8329 89.7901 -81319.3947 451.2630 0.0000 0.0000 24230.1766 -37353.8687 307.9202 -61584.0453 -37179.2653 309.5154 -703.8357 -691.9199 350877.3597 -5.5461 -5.9240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49110000 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: 49110500 244.587 -223.844 65.5278 -223.844 363.972 -119.829 65.5278 -119.829 -148.494 GPRESSURE: 49110500 454.573 -158.471 191.452 -233.794 275.906 -228.896 -120.405 104.993 -160.876 PRESSAVG: 49110500 6.85627 -2.76056 3.05716 -2.76056 -11.5114 35.6778 3.05716 35.6778 5.3111 GPRESSAVG: 49110500 6.41578 -2.57872 0.876707 -2.23021 -11.4681 36.474 2.64116 37.7557 5.21554 TIMING: 49110500 CPU: 101068, 0.00978838/step Wall: 101068, 0.00978838/step, 2.41855 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49110500 1876.5009 10302.9783 6793.5852 93.9278 -81533.8020 764.8596 0.0000 0.0000 24333.1888 -37368.7615 309.2293 -61701.9502 -37203.4577 308.8802 153.3553 189.8678 349253.1931 0.2187 0.0544 PRESSURE: 49111000 399.31 -274.701 -202.378 -274.701 244.851 -122.465 -202.378 -122.465 551.392 GPRESSURE: 49111000 351.824 -502.673 -297.776 -178.583 310.187 -124.972 -1.75086 -219.113 635.71 PRESSAVG: 49111000 31.7604 26.1354 6.54013 26.1354 -18.8828 -1.78011 6.54013 -1.78011 19.7475 GPRESSAVG: 49111000 31.3865 24.8658 7.92474 24.0341 -18.5548 -1.54742 7.62796 -4.13678 20.3125 TIMING: 49111000 CPU: 101073, 0.00974852/step Wall: 101073, 0.00974852/step, 2.40734 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49111000 1840.8467 10200.2245 6818.1921 82.4992 -81603.2499 751.0484 0.0000 0.0000 24352.2091 -37558.2300 309.4710 -61910.4391 -37370.2491 308.4390 398.5175 432.5733 350781.1582 10.8750 11.0481 LDB: ============= START OF LOAD BALANCING ============== 101078 LDB: ============== END OF LOAD BALANCING =============== 101078 LDB: =============== DONE WITH MIGRATION ================ 101078 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101079 LDB: Largest compute 127 load 0.040155 is 12.1% of average load 0.330802 LDB: Average compute 0.012439 is 3.8% of average load 0.330802 LDB: TIME 101079 LOAD: AVG 0.330802 MAX 0.356419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101079 LOAD: AVG 0.330802 MAX 0.356419 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101079 LOAD: AVG 0.330802 MAX 0.350068 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101079 LDB: =============== DONE WITH MIGRATION ================ 101079 Info: useSync: 1 useProxySync: 0 PRESSURE: 49111500 -76.4635 97.5494 -273.292 97.5494 -65.3934 292.144 -273.292 292.144 843.615 GPRESSURE: 49111500 -79.5694 226.135 -206.992 -38.9199 11.6365 440.882 -152.72 188.73 792.444 PRESSAVG: 49111500 -72.1878 13.6971 48.7743 13.6971 3.43777 10.3938 48.7743 10.3938 -16.5472 GPRESSAVG: 49111500 -72.7505 13.9313 48.3679 14.6956 4.08831 8.89806 48.1713 11.0893 -15.6088 TIMING: 49111500 CPU: 101078, 0.00985119/step Wall: 101078, 0.0098512/step, 2.43133 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49111500 1861.2515 10361.9060 6925.9167 88.3957 -81427.4215 544.8462 0.0000 0.0000 24387.9602 -37257.1453 309.9254 -61645.1055 -37080.4959 308.8066 233.9195 241.5036 350361.5849 -28.4324 -28.0903 PRESSURE: 49112000 -425.76 -32.2073 -138.887 -32.2073 495.779 122.708 -138.887 122.708 58.5377 GPRESSURE: 49112000 -280.186 -213.08 -210.58 91.6677 385.651 -73.6326 -346.56 23.1581 24.2692 PRESSAVG: 49112000 -14.9525 12.0374 -62.6235 12.0374 83.769 15.3498 -62.6235 15.3498 27.3464 GPRESSAVG: 49112000 -14.3565 13.3226 -63.7154 12.4822 83.3762 15.1653 -61.6109 15.8661 27.5715 TIMING: 49112000 CPU: 101083, 0.009752/step Wall: 101083, 0.009752/step, 2.40549 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49112000 1867.0136 10366.9991 6884.8377 89.7631 -81305.1321 644.1718 0.0000 0.0000 24513.9891 -36938.3578 311.5270 -61452.3469 -36759.9654 309.7277 42.8523 43.2446 349643.8666 32.0543 32.1971 PRESSURE: 49112500 448.083 -222.281 73.856 -222.281 -399.618 -110.88 73.856 -110.88 402.894 GPRESSURE: 49112500 368.081 -187.308 80.2465 -182.129 -242.284 -325.895 216.592 29.4675 387.617 PRESSAVG: 49112500 -12.518 -3.79808 -6.57012 -3.79808 0.591468 -1.36729 -6.57013 -1.36729 -17.9569 GPRESSAVG: 49112500 -10.8998 -4.70917 -5.77258 -5.04787 -0.634738 -2.24594 -6.77609 -0.517366 -17.1195 TIMING: 49112500 CPU: 101088, 0.00976964/step Wall: 101088, 0.00976964/step, 2.40849 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49112500 1843.5182 10325.7927 6861.2128 92.6163 -81263.5370 608.0799 0.0000 0.0000 24660.2893 -36872.0279 313.3862 -61532.3172 -36682.6873 310.6823 150.4530 171.1380 350470.9359 -9.9611 -9.5513 LDB: ============= START OF LOAD BALANCING ============== 101094 LDB: ============== END OF LOAD BALANCING =============== 101094 LDB: =============== DONE WITH MIGRATION ================ 101094 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101094 LDB: Largest compute 2780 load 0.043429 is 13.2% of average load 0.328809 LDB: Average compute 0.012384 is 3.8% of average load 0.328809 LDB: TIME 101094 LOAD: AVG 0.328809 MAX 0.354168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101094 LOAD: AVG 0.328809 MAX 0.354168 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101094 LOAD: AVG 0.328809 MAX 0.347679 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101094 LDB: =============== DONE WITH MIGRATION ================ 101094 Info: useSync: 1 useProxySync: 0 PRESSURE: 49113000 -257.974 -98.5092 80.1472 -98.5092 -169.303 231.315 80.1472 231.315 275.588 GPRESSURE: 49113000 -57.9611 -22.3166 174.486 -132.059 -231.362 139.8 209.687 223.647 200.355 PRESSAVG: 49113000 0.327056 -34.0217 40.9194 -34.0217 -28.5692 -46.3727 40.9194 -46.3727 21.5498 GPRESSAVG: 49113000 -0.0168898 -33.4476 39.385 -33.9087 -27.4511 -45.3997 43.9256 -45.7791 20.8416 TIMING: 49113000 CPU: 101093, 0.00970692/step Wall: 101093, 0.00970692/step, 2.39168 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49113000 1949.7322 10345.7736 6913.1784 90.0285 -81630.8850 772.3923 0.0000 0.0000 24368.6971 -37191.0830 309.6806 -61559.7801 -37013.3465 309.6789 -50.5630 -29.6560 350241.7368 -2.2308 -2.2088 PRESSURE: 49113500 1.48973 -202.004 311.498 -202.004 -559.791 1.31054 311.498 1.31054 195.014 GPRESSURE: 49113500 84.4216 -145.173 274.782 -138.702 -527.404 -28.7716 164.685 103.913 130.147 PRESSAVG: 49113500 28.0413 -49.2956 44.8751 -49.2956 -20.7102 8.01496 44.8751 8.01496 -3.94293 GPRESSAVG: 49113500 27.8484 -46.9766 45.771 -49.2805 -20.6241 8.60608 44.9677 8.13472 -2.09206 TIMING: 49113500 CPU: 101098, 0.00966203/step Wall: 101098, 0.00966203/step, 2.37927 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49113500 1915.2680 10553.8815 6875.2653 88.1026 -81306.6861 479.8362 0.0000 0.0000 24607.7677 -36786.5646 312.7187 -61394.3324 -36604.0785 310.9278 -121.0956 -104.2785 349795.9217 1.1294 1.7107 PRESSURE: 49114000 -201.637 -67.2075 -141.255 -67.2075 46.0317 -324.243 -141.255 -324.243 -289.766 GPRESSURE: 49114000 -143.747 -281.551 -84.5406 39.5522 -9.20752 -443.082 -149.176 -342.423 -232.709 PRESSAVG: 49114000 -59.1764 0.795052 73.3998 0.795052 11.3684 20.5986 73.3998 20.5986 16.4937 GPRESSAVG: 49114000 -59.5 -0.289857 74.1975 1.40455 11.0793 22.5229 72.8048 20.2487 18.0217 TIMING: 49114000 CPU: 101102, 0.00960404/step Wall: 101102, 0.00960404/step, 2.36366 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49114000 1896.2430 10527.2369 6898.8573 100.8260 -81265.6816 640.2117 0.0000 0.0000 24752.5711 -36449.7357 314.5589 -61202.3067 -36272.6307 312.3242 -148.4570 -128.5546 352421.8593 -10.4381 -10.1330 PRESSURE: 49114500 -104.891 214.233 -103.789 214.233 -220.88 -89.6528 -103.789 -89.6528 104.095 GPRESSURE: 49114500 54.0831 180.153 -203.156 241.58 -249.866 -126.796 16.4579 68.6612 56.623 PRESSAVG: 49114500 15.3501 -2.42769 34.895 -2.42769 -2.93623 -26.6559 34.895 -26.6559 2.65795 GPRESSAVG: 49114500 14.0354 -3.7153 35.4591 -1.85373 -2.94008 -26.2982 36.2827 -25.0668 3.05114 TIMING: 49114500 CPU: 101107, 0.00970051/step Wall: 101107, 0.0097005/step, 2.38605 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49114500 1921.5854 10463.8353 6907.1340 99.4174 -81041.3306 425.6533 0.0000 0.0000 24731.5258 -36492.1794 314.2914 -61223.7052 -36307.6801 312.9150 -73.8920 -46.3867 351071.7267 5.0240 4.7155 LDB: ============= START OF LOAD BALANCING ============== 101109 LDB: ============== END OF LOAD BALANCING =============== 101109 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101109 LDB: ============= START OF LOAD BALANCING ============== 101110 LDB: Largest compute 2527 load 0.042304 is 12.8% of average load 0.329600 LDB: Average compute 0.012424 is 3.8% of average load 0.329600 LDB: TIME 101110 LOAD: AVG 0.3296 MAX 0.352994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101110 LOAD: AVG 0.3296 MAX 0.352994 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101110 LOAD: AVG 0.3296 MAX 0.348868 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101110 LDB: =============== DONE WITH MIGRATION ================ 101110 Info: useSync: 1 useProxySync: 0 PRESSURE: 49115000 79.0794 -64.1355 164.085 -64.1355 37.6817 259.18 164.085 259.18 176.337 GPRESSURE: 49115000 -62.2073 -167.056 131.735 -313.11 168.057 275.535 98.5543 194.57 206.815 PRESSAVG: 49115000 104.054 -21.2716 -56.6341 -21.2716 -13.3724 -0.0476434 -56.6341 -0.0476433 -10.3418 GPRESSAVG: 49115000 103.841 -21.8967 -54.6477 -22.2261 -14.6712 0.349754 -58.2646 0.551148 -9.926 TIMING: 49115000 CPU: 101112, 0.00969709/step Wall: 101112, 0.00969709/step, 2.38387 hours remaining, 3952.394531 MB of memory 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 1879.0956 10427.1084 6843.9875 99.4804 -81329.6734 609.6641 0.0000 0.0000 24635.5426 -36834.7948 313.0717 -61470.3374 -36648.4188 311.8664 97.6993 104.2216 349685.5960 26.7799 26.4147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49115000 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: 49115500 122.679 -89.674 108.098 -89.674 37.5529 48.2493 108.098 48.2493 460.45 GPRESSURE: 49115500 202.954 -50.6367 96.57 -248.49 120.242 -82.6525 255.123 75.529 363.475 PRESSAVG: 49115500 -19.321 -29.7084 4.02842 -29.7084 1.98297 -26.928 4.02842 -26.928 34.0033 GPRESSAVG: 49115500 -18.8436 -32.4682 2.79964 -28.8976 2.06558 -26.8176 3.93047 -27.1447 34.7572 TIMING: 49115500 CPU: 101117, 0.0096744/step Wall: 101117, 0.0096744/step, 2.37695 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49115500 1870.0622 10514.5469 6871.1622 82.9663 -81515.2423 783.4503 0.0000 0.0000 24525.9189 -36867.1356 311.6786 -61393.0544 -36698.5778 311.1430 206.8941 228.8905 351146.9892 5.5551 5.9931 PRESSURE: 49116000 247.156 9.17367 -29.5426 9.17367 -242.372 -165.042 -29.5426 -165.042 -466.243 GPRESSURE: 49116000 205.214 -31.7363 -68.2051 14.9979 -186.568 -20.4223 -228.715 -302.991 -447.41 PRESSAVG: 49116000 7.42377 -3.04116 -49.7963 -3.04116 -27.2164 -33.7013 -49.7963 -33.7013 10.6638 GPRESSAVG: 49116000 8.52631 -0.177367 -49.1317 -1.63128 -25.9145 -32.8292 -48.6942 -35.0663 9.58804 TIMING: 49116000 CPU: 101122, 0.00972808/step Wall: 101122, 0.00972808/step, 2.38878 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49116000 1927.7543 10475.5386 6875.9051 90.8461 -81258.1154 644.3552 0.0000 0.0000 24173.1024 -37070.6137 307.1949 -61243.7161 -36891.5113 310.3350 -153.8198 -142.9211 352903.3794 -3.0429 -2.6000 LDB: ============= START OF LOAD BALANCING ============== 101125 LDB: ============== END OF LOAD BALANCING =============== 101125 LDB: =============== DONE WITH MIGRATION ================ 101125 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101125 LDB: Largest compute 2754 load 0.042311 is 12.9% of average load 0.329049 LDB: Average compute 0.012409 is 3.8% of average load 0.329049 LDB: TIME 101125 LOAD: AVG 0.329049 MAX 0.351911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101125 LOAD: AVG 0.329049 MAX 0.351911 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101125 LOAD: AVG 0.329049 MAX 0.347876 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101125 LDB: =============== DONE WITH MIGRATION ================ 101125 Info: useSync: 1 useProxySync: 0 PRESSURE: 49116500 -381.76 -24.827 22.2232 -24.827 120.619 72.7028 22.2232 72.7028 185.339 GPRESSURE: 49116500 -282.329 20.4713 -35.79 -103.43 113.796 -11.2768 -42.9581 86.882 163.944 PRESSAVG: 49116500 14.9263 33.032 23.633 33.032 -64.7724 10.9125 23.633 10.9125 11.994 GPRESSAVG: 49116500 15.5506 32.8688 22.5985 33.8475 -65.7718 10.7609 24.4895 12.6234 12.2159 TIMING: 49116500 CPU: 101127, 0.00975381/step Wall: 101127, 0.00975381/step, 2.39375 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49116500 1878.1471 10372.9391 6916.4748 101.8293 -81188.8375 595.4819 0.0000 0.0000 24429.2501 -36894.7151 310.4501 -61323.9652 -36718.2762 310.4568 -25.2674 -1.5294 351909.9445 -12.6174 -12.6684 PRESSURE: 49117000 -172.648 292.559 316.393 292.559 -521.703 -194.056 316.393 -194.056 -261.797 GPRESSURE: 49117000 -189.677 243.271 307.715 366.427 -488.964 -177.044 166.945 -198.225 -213.184 PRESSAVG: 49117000 -68.3432 69.0948 -20.5523 69.0948 11.2867 24.3495 -20.5523 24.3495 16.5981 GPRESSAVG: 49117000 -69.1442 67.8914 -22.8118 68.5906 11.312 22.0932 -20.7941 25.8234 17.3575 TIMING: 49117000 CPU: 101131, 0.00969934/step Wall: 101131, 0.00969934/step, 2.37903 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49117000 1926.1440 10415.8177 6860.0685 94.3317 -81235.9945 474.7474 0.0000 0.0000 24617.4600 -36847.4253 312.8419 -61464.8853 -36664.9460 311.2463 -318.7159 -297.2749 350907.4188 -13.4862 -13.4916 PRESSURE: 49117500 -454.626 11.9114 -284.335 11.9114 -610.512 147.945 -284.335 147.945 217.666 GPRESSURE: 49117500 -372.235 132.746 -329.177 31.8075 -537.048 173.294 -103.609 163.92 160.188 PRESSAVG: 49117500 -35.3939 58.3615 -44.6359 58.3615 36.5344 24.3072 -44.6359 24.3072 3.29945 GPRESSAVG: 49117500 -34.3232 56.3297 -44.4509 56.715 36.1816 25.1426 -44.8611 24.8758 4.06339 TIMING: 49117500 CPU: 101136, 0.00973787/step Wall: 101136, 0.00973787/step, 2.38713 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49117500 1931.1763 10366.2034 6882.1661 93.8933 -81095.4873 468.9495 0.0000 0.0000 24340.3169 -37012.7818 309.3199 -61353.0986 -36825.8207 311.4329 -282.4909 -249.6985 350223.1648 1.4800 1.9739 LDB: ============= START OF LOAD BALANCING ============== 101140 LDB: ============== END OF LOAD BALANCING =============== 101140 LDB: =============== DONE WITH MIGRATION ================ 101140 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101141 LDB: Largest compute 95 load 0.042679 is 12.9% of average load 0.330713 LDB: Average compute 0.012430 is 3.8% of average load 0.330713 LDB: TIME 101141 LOAD: AVG 0.330713 MAX 0.360108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101141 LOAD: AVG 0.330713 MAX 0.360108 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101141 LOAD: AVG 0.330713 MAX 0.350291 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101141 LDB: =============== DONE WITH MIGRATION ================ 101141 Info: useSync: 1 useProxySync: 0 PRESSURE: 49118000 -255.43 67.5796 80.4129 67.5796 -584.314 -171.575 80.4129 -171.575 -100.261 GPRESSURE: 49118000 -305.127 -64.6826 54.9103 84.0933 -588.795 -198.911 113.47 -52.3392 -55.5987 PRESSAVG: 49118000 61.1111 -22.5631 7.48678 -22.5631 -13.2072 -0.845069 7.48678 -0.845069 7.4752 GPRESSAVG: 49118000 60.4565 -19.7343 7.12511 -22.3518 -13.4771 0.554617 8.59823 -3.59335 5.68069 TIMING: 49118000 CPU: 101141, 0.00977902/step Wall: 101141, 0.00977902/step, 2.39586 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49118000 1884.0437 10509.0137 6862.4041 91.4026 -81066.7941 508.7755 0.0000 0.0000 24369.3578 -36841.7967 309.6890 -61211.1546 -36677.0565 310.8765 -313.3352 -316.5070 350663.3454 18.4597 17.5533 PRESSURE: 49118500 -8.71928 -3.74483 36.1186 -3.74483 -683.732 -63.1946 36.1186 -63.1946 -503.001 GPRESSURE: 49118500 -44.4716 98.0567 74.9764 -126.032 -759.361 103.092 26.1208 -164.496 -352.553 PRESSAVG: 49118500 -17.3205 -15.1661 -4.74917 -15.1661 19.4312 37.1865 -4.74917 37.1865 -3.41685 GPRESSAVG: 49118500 -15.7854 -17.4016 -3.45604 -15.0677 18.5288 37.6721 -3.83385 36.7238 -4.80451 TIMING: 49118500 CPU: 101146, 0.0097444/step Wall: 101146, 0.00974439/step, 2.38602 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49118500 1921.1209 10459.5781 6879.4775 95.6229 -81240.7839 614.5393 0.0000 0.0000 24409.1929 -36861.2523 310.1952 -61270.4452 -36682.3907 311.4667 -398.4842 -385.4618 352033.5019 -0.4354 -0.6870 PRESSURE: 49119000 175.925 -55.7377 -31.2614 -55.7377 -33.024 -275.708 -31.2614 -275.708 692.971 GPRESSURE: 49119000 194.373 -169.255 -6.89212 -133.441 172.297 -247.597 18.6954 -228.202 494.109 PRESSAVG: 49119000 -22.7551 21.8302 -37.496 21.8302 23.9076 19.222 -37.496 19.222 12.3117 GPRESSAVG: 49119000 -24.3206 21.2961 -37.2448 21.3948 24.1859 17.5014 -37.2007 19.8745 10.8482 TIMING: 49119000 CPU: 101151, 0.00971563/step Wall: 101151, 0.00971564/step, 2.37763 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49119000 1909.0547 10548.3778 6918.1534 82.0022 -81262.3513 712.0688 0.0000 0.0000 24262.9295 -36829.7649 308.3365 -61092.6944 -36657.5187 311.5170 278.6240 286.9263 351466.6678 4.4881 3.5712 LDB: ============= START OF LOAD BALANCING ============== 101156 LDB: ============== END OF LOAD BALANCING =============== 101156 LDB: =============== DONE WITH MIGRATION ================ 101156 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101156 LDB: Largest compute 2605 load 0.043212 is 13.1% of average load 0.329310 LDB: Average compute 0.012428 is 3.8% of average load 0.329310 LDB: TIME 101156 LOAD: AVG 0.32931 MAX 0.355429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101156 LOAD: AVG 0.32931 MAX 0.355429 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101156 LOAD: AVG 0.32931 MAX 0.348849 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101156 LDB: =============== DONE WITH MIGRATION ================ 101156 Info: useSync: 1 useProxySync: 0 PRESSURE: 49119500 242.28 371.019 138.916 371.019 -405.413 -80.4714 138.916 -80.4714 -63.9815 GPRESSURE: 49119500 118.307 286.673 9.9223 398.079 -229.549 -11.7592 175.945 54.8856 -28.8254 PRESSAVG: 49119500 -17.5333 25.3825 -34.6951 25.3825 17.9193 5.51718 -34.6951 5.51718 -11.4989 GPRESSAVG: 49119500 -18.3505 25.7653 -35.3904 25.2851 17.5365 7.07459 -37.638 4.65871 -12.5944 TIMING: 49119500 CPU: 101156, 0.00978987/step Wall: 101156, 0.00978987/step, 2.39444 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49119500 1912.7828 10441.8527 6917.5989 78.1297 -81305.0703 619.3564 0.0000 0.0000 24433.0470 -36902.3027 310.4983 -61335.3497 -36725.1040 310.7287 -75.7049 -46.6893 351314.6121 -3.7043 -4.4695 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 -456.757 200.79 -239.051 200.79 -469.371 83.9214 -239.051 83.9214 155.824 GPRESSURE: 49120000 -363.69 250.656 -304.406 109.954 -486.031 -153.387 -170.349 183.219 144.708 PRESSAVG: 49120000 -33.1306 -29.8172 42.7969 -29.8172 30.1564 -14.2975 42.7969 -14.2975 -29.6352 GPRESSAVG: 49120000 -32.538 -30.9879 40.5803 -28.7085 31.4321 -16.5074 44.5956 -14.4757 -30.2086 TIMING: 49120000 CPU: 101161, 0.00974372/step Wall: 101161, 0.00974372/step, 2.3818 hours remaining, 3952.394531 MB of memory 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 1887.2329 10454.8741 6906.0923 90.9254 -81290.0693 484.2319 0.0000 0.0000 24427.7250 -37038.9877 310.4307 -61466.7128 -36858.2404 310.6476 -256.7676 -235.0041 351345.6545 -10.8698 -10.4382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49120000 PRESSURE: 49120500 376.94 -45.9987 -120.042 -45.9987 -252.967 -29.6668 -120.042 -29.6668 -557.58 GPRESSURE: 49120500 261.046 -86.8927 -60.8634 35.1195 -285.698 -47.5731 -181.488 60.808 -406.229 PRESSAVG: 49120500 38.1829 -36.5368 32.9661 -36.5368 -10.3605 34.4365 32.9661 34.4365 -1.02474 GPRESSAVG: 49120500 37.6405 -36.2858 32.6717 -36.7951 -10.9441 35.1767 31.6034 35.2945 -1.53107 TIMING: 49120500 CPU: 101166, 0.00979071/step Wall: 101166, 0.00979071/step, 2.39192 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49120500 1864.1743 10384.6392 6874.9003 100.6333 -81225.8871 561.3218 0.0000 0.0000 24371.6599 -37068.5582 309.7182 -61440.2181 -36889.2523 309.7949 -144.5359 -143.6267 350770.2198 8.9326 8.3885 LDB: ============= START OF LOAD BALANCING ============== 101172 LDB: ============== END OF LOAD BALANCING =============== 101172 LDB: =============== DONE WITH MIGRATION ================ 101172 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101172 LDB: Largest compute 2601 load 0.045262 is 13.7% of average load 0.330202 LDB: Average compute 0.012451 is 3.8% of average load 0.330202 LDB: TIME 101172 LOAD: AVG 0.330202 MAX 0.354814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101172 LOAD: AVG 0.330202 MAX 0.354814 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101172 LOAD: AVG 0.330202 MAX 0.34915 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101172 LDB: =============== DONE WITH MIGRATION ================ 101172 Info: useSync: 1 useProxySync: 0 PRESSURE: 49121000 455.165 -36.2639 -38.1373 -36.2639 -64.3175 -57.9052 -38.1373 -57.9052 -268.172 GPRESSURE: 49121000 513.533 115.422 54.9454 -110.747 -54.5881 -13.5195 -79.1762 -24.7898 -298.578 PRESSAVG: 49121000 28.8333 30.1774 -5.07466 30.1774 -2.82502 -6.03327 -5.07466 -6.03327 -4.74214 GPRESSAVG: 49121000 28.771 31.7232 -5.77403 28.9862 -3.38003 -5.46916 -4.17482 -5.47273 -5.92064 TIMING: 49121000 CPU: 101171, 0.00985062/step Wall: 101171, 0.00985062/step, 2.40519 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49121000 1918.7400 10576.4074 6851.8787 81.0705 -81212.1704 578.3110 0.0000 0.0000 24526.7927 -36678.9701 311.6897 -61205.7628 -36508.0174 310.7038 40.8916 53.4556 350973.3667 7.0887 6.4901 PRESSURE: 49121500 807.192 199.805 -83.3501 199.805 218.286 131.42 -83.3501 131.42 346.802 GPRESSURE: 49121500 733.687 279.798 -152.542 -36.4128 239.065 105.124 33.2574 161.677 447.699 PRESSAVG: 49121500 5.40207 67.7342 41.3967 67.7342 -7.75842 -15.3063 41.3967 -15.3063 14.3476 GPRESSAVG: 49121500 7.97601 66.4127 41.5872 67.934 -9.55639 -13.586 40.8622 -14.7685 14.7312 TIMING: 49121500 CPU: 101175, 0.00975158/step Wall: 101175, 0.00975158/step, 2.37966 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49121500 1851.7247 10541.9540 6918.5155 97.1996 -81692.3736 912.3751 0.0000 0.0000 24626.3365 -36744.2683 312.9547 -61370.6047 -36565.7483 312.8949 457.4268 473.4837 350359.1616 3.9971 4.3836 PRESSURE: 49122000 507.33 -4.10444 141.534 -4.10444 -113.746 -125.844 141.534 -125.844 485.275 GPRESSURE: 49122000 410.56 -130.154 249.959 21.539 34.593 -55.1163 108.023 -145.335 492.207 PRESSAVG: 49122000 -96.9154 51.6596 23.8426 51.6596 92.0753 -21.1876 23.8426 -21.1876 -2.55451 GPRESSAVG: 49122000 -98.7691 52.2439 23.6398 51.2108 94.7689 -21.6706 23.3202 -21.1381 -3.95675 TIMING: 49122000 CPU: 101180, 0.0098252/step Wall: 101180, 0.0098252/step, 2.39626 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49122000 1923.4691 10491.5471 6908.1531 89.3451 -81392.8185 679.2981 0.0000 0.0000 24216.5049 -37084.5011 307.7465 -61301.0060 -36906.6101 310.7572 292.9531 312.4533 350387.9252 -2.4649 -2.6523 PRESSURE: 49122500 218.292 394.715 74.5966 394.715 257.133 -72.7163 74.5966 -72.7163 -140.005 GPRESSURE: 49122500 126.361 229.373 -55.9539 132.915 288.278 -33.5977 75.7487 -165.45 47.5222 PRESSAVG: 49122500 -28.9102 76.5513 -18.4456 76.5513 31.195 9.59603 -18.4456 9.59603 4.03512 GPRESSAVG: 49122500 -30.3093 77.9574 -19.3263 76.1806 31.7836 10.141 -17.9748 11.847 5.49778 TIMING: 49122500 CPU: 101185, 0.00976606/step Wall: 101185, 0.00976606/step, 2.38048 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49122500 1943.2222 10359.5278 6859.8996 91.8326 -81213.7948 685.2186 0.0000 0.0000 24072.1044 -37201.9895 305.9114 -61274.0939 -37038.9277 309.9470 111.8065 154.0538 350893.1724 2.1066 2.3240 LDB: ============= START OF LOAD BALANCING ============== 101187 LDB: ============== END OF LOAD BALANCING =============== 101187 LDB: =============== DONE WITH MIGRATION ================ 101187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101188 LDB: Largest compute 2523 load 0.043802 is 13.3% of average load 0.329909 LDB: Average compute 0.012410 is 3.8% of average load 0.329909 LDB: TIME 101188 LOAD: AVG 0.329909 MAX 0.355034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101188 LOAD: AVG 0.329909 MAX 0.355034 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101188 LOAD: AVG 0.329909 MAX 0.349171 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101188 LDB: =============== DONE WITH MIGRATION ================ 101188 Info: useSync: 1 useProxySync: 0 PRESSURE: 49123000 27.2804 79.5727 128.745 79.5727 365.453 -129.749 128.745 -129.749 -306.653 GPRESSURE: 49123000 20.3573 14.4995 126.033 43.4777 435.242 -125.527 70.1866 -170.182 -289.157 PRESSAVG: 49123000 -131.748 -2.78261 7.45083 -2.78261 107.264 -24.8004 7.45083 -24.8004 21.5656 GPRESSAVG: 49123000 -130.087 -4.26177 9.39375 -0.823945 106.894 -25.0631 4.26375 -23.5934 21.8176 TIMING: 49123000 CPU: 101190, 0.00976354/step Wall: 101190, 0.00976354/step, 2.37851 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49123000 1901.4291 10405.7498 6839.7146 93.1474 -81177.9320 414.2396 0.0000 0.0000 24496.5833 -37027.0682 311.3058 -61523.6516 -36854.4811 308.8888 28.6932 55.4810 350685.8516 -0.9730 -0.4588 PRESSURE: 49123500 -46.7861 -63.7712 -95.7293 -63.7712 826.895 58.5378 -95.7293 58.5378 150.215 GPRESSURE: 49123500 -48.7893 -339.435 -21.5498 -68.3854 1004.91 32.1748 -208.483 -88.7181 26.7569 PRESSAVG: 49123500 29.8724 -16.5652 -22.843 -16.5652 -12.9121 46.8547 -22.843 46.8547 7.1126 GPRESSAVG: 49123500 28.4941 -15.8324 -23.5175 -19.8849 -12.076 47.3877 -23.8538 45.9764 7.3834 TIMING: 49123500 CPU: 101195, 0.009728/step Wall: 101195, 0.009728/step, 2.3685 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49123500 1921.0036 10394.9136 6848.0215 90.7243 -81585.1898 847.4571 0.0000 0.0000 24363.0385 -37120.0312 309.6087 -61483.0697 -36939.3925 309.9260 310.1079 327.6260 350199.0537 8.0243 7.9338 PRESSURE: 49124000 414.653 104.236 -297.39 104.236 295.519 -121.171 -297.39 -121.171 174.093 GPRESSURE: 49124000 415.938 33.6647 -350.566 8.47618 393.358 -176.775 -200.53 -114.588 138.941 PRESSAVG: 49124000 -37.1344 44.3924 -7.29908 44.3924 71.7851 24.1836 -7.29908 24.1836 16.9272 GPRESSAVG: 49124000 -36.4396 46.3915 -7.58582 45.3991 71.5074 23.1002 -8.71276 21.4544 18.1098 TIMING: 49124000 CPU: 101200, 0.00974264/step Wall: 101200, 0.00974264/step, 2.37071 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49124000 1876.9172 10433.3191 6875.6770 92.0388 -81336.2094 705.9506 0.0000 0.0000 24453.3628 -36898.9440 310.7565 -61352.3068 -36714.4676 310.0115 294.7548 316.0792 351176.1956 17.1926 17.7259 LDB: ============= START OF LOAD BALANCING ============== 101203 LDB: ============== END OF LOAD BALANCING =============== 101203 LDB: =============== DONE WITH MIGRATION ================ 101203 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101203 LDB: Largest compute 2605 load 0.042231 is 12.8% of average load 0.330865 LDB: Average compute 0.012456 is 3.8% of average load 0.330865 LDB: TIME 101203 LOAD: AVG 0.330865 MAX 0.361295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101203 LOAD: AVG 0.330865 MAX 0.361295 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101203 LOAD: AVG 0.330865 MAX 0.350057 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101203 LDB: =============== DONE WITH MIGRATION ================ 101203 Info: useSync: 1 useProxySync: 0 PRESSURE: 49124500 43.3158 144.379 128.294 144.379 -318.309 -21.9325 128.294 -21.9325 -600.619 GPRESSURE: 49124500 53.9808 185.851 14.4964 81.4789 -370.27 -175.544 -37.6886 96.6995 -540.576 PRESSAVG: 49124500 0.969965 42.7285 -1.08393 42.7285 10.07 18.285 -1.08393 18.285 4.29036 GPRESSAVG: 49124500 1.99056 42.8339 -1.67328 42.864 9.79726 19.2154 -1.37149 17.8097 3.40988 TIMING: 49124500 CPU: 101205, 0.00979511/step Wall: 101205, 0.00979511/step, 2.38212 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49124500 1953.9056 10452.7439 6819.9231 93.6783 -81162.2345 479.9371 0.0000 0.0000 24460.8084 -36901.2380 310.8511 -61362.0465 -36724.6585 310.8738 -291.8709 -285.6220 350369.7911 5.1101 5.0659 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 -28.7664 -26.3523 -128.241 -26.3523 277.302 271.829 -128.241 271.829 107.141 GPRESSURE: 49125000 -82.3211 -39.4767 -269.814 15.1182 234.331 336.261 -83.6079 207.696 266.021 PRESSAVG: 49125000 -44.8236 60.3556 31.3119 60.3556 -0.223759 11.166 31.3119 11.166 -12.0803 GPRESSAVG: 49125000 -43.6875 60.2356 30.0986 60.2918 0.77053 11.2334 32.0638 10.7457 -12.5262 TIMING: 49125000 CPU: 101210, 0.00982549/step Wall: 101210, 0.00982549/step, 2.38814 hours remaining, 3952.394531 MB of memory 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 1906.4798 10571.4497 6948.9720 95.9675 -81536.4577 685.0084 0.0000 0.0000 24431.8654 -36896.7149 310.4833 -61328.5803 -36722.6480 311.1279 118.5589 139.3436 348459.8979 -19.0425 -18.4810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49125000 PRESSURE: 49125500 355.539 -117.141 -386.65 -117.141 400.413 -104.018 -386.65 -104.018 -200.66 GPRESSURE: 49125500 422.578 -11.5671 -389.676 -173.088 260.176 -65.1686 -393.801 -63.8529 -57.6962 PRESSAVG: 49125500 73.0461 45.6934 -60.561 45.6934 -1.28542 10.1582 -60.561 10.1582 -12.8857 GPRESSAVG: 49125500 73.3304 44.8089 -59.1064 45.5563 -2.25962 10.5623 -59.9597 11.5187 -12.9402 TIMING: 49125500 CPU: 101215, 0.00982085/step Wall: 101215, 0.00982085/step, 2.38565 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49125500 1829.6328 10490.6892 6892.3648 99.9546 -81288.9000 596.7669 0.0000 0.0000 24240.3399 -37139.1518 308.0494 -61379.4917 -36968.1680 310.7730 185.0973 208.3526 348403.8955 19.6250 19.3769 LDB: ============= START OF LOAD BALANCING ============== 101219 LDB: ============== END OF LOAD BALANCING =============== 101219 LDB: =============== DONE WITH MIGRATION ================ 101219 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101219 LDB: Largest compute 95 load 0.044822 is 13.5% of average load 0.331977 LDB: Average compute 0.012508 is 3.8% of average load 0.331977 LDB: TIME 101219 LOAD: AVG 0.331977 MAX 0.358101 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101219 LOAD: AVG 0.331977 MAX 0.358101 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101219 LOAD: AVG 0.331977 MAX 0.350751 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101219 LDB: =============== DONE WITH MIGRATION ================ 101219 Info: useSync: 1 useProxySync: 0 PRESSURE: 49126000 -948.775 21.1239 148.745 21.1239 393.273 -152.294 148.745 -152.294 456.775 GPRESSURE: 49126000 -863.059 -23.7911 75.9737 175.067 361.879 -93.643 163.292 -239.268 426.071 PRESSAVG: 49126000 -30.0968 13.1652 -84.245 13.1652 103.887 -2.77546 -84.245 -2.77546 -16.3786 GPRESSAVG: 49126000 -30.8238 14.7374 -83.3104 14.1951 102.421 -2.27108 -88.4102 -2.68561 -17.8804 TIMING: 49126000 CPU: 101219, 0.00980379/step Wall: 101219, 0.00980379/step, 2.38014 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49126000 1902.6949 10414.1527 6865.2758 105.4951 -81491.1740 694.8104 0.0000 0.0000 24208.8249 -37299.9203 307.6489 -61508.7452 -37124.2666 308.7318 -32.9089 -25.0366 348999.9746 19.1372 17.9056 PRESSURE: 49126500 -1240.97 149.346 142.192 149.346 -735.925 207.45 142.192 207.45 -636.731 GPRESSURE: 49126500 -1045.85 102.753 188.837 -24.2167 -654.455 103.637 142.63 163.885 -811.728 PRESSAVG: 49126500 -35.2216 12.0244 -13.2546 12.0244 33.038 -17.4209 -13.2546 -17.4209 25.5219 GPRESSAVG: 49126500 -35.102 10.3615 -12.4658 10.2033 32.5968 -17.0158 -14.6516 -18.0315 25.7354 TIMING: 49126500 CPU: 101224, 0.00973153/step Wall: 101224, 0.00973153/step, 2.36125 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49126500 1900.6912 10444.0562 6854.7887 86.7310 -80952.4825 336.1295 0.0000 0.0000 24240.8792 -37089.2068 308.0562 -61330.0860 -36914.1707 308.9056 -871.2075 -837.3445 351771.0300 7.7794 7.7434 PRESSURE: 49127000 113.264 -81.1971 -42.3883 -81.1971 -109.82 162.429 -42.3883 162.429 94.1544 GPRESSURE: 49127000 204.658 -85.6733 14.7115 -48.9274 -59.15 204.171 -104.302 4.01118 54.7475 PRESSAVG: 49127000 -35.7682 3.86225 15.4021 3.86225 17.6346 -1.28633 15.4021 -1.28633 12.6529 GPRESSAVG: 49127000 -35.2529 4.79324 12.9974 4.45017 18.7514 -2.24181 18.0449 -0.926086 12.465 TIMING: 49127000 CPU: 101229, 0.00980688/step Wall: 101229, 0.00980688/step, 2.37817 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49127000 1892.1795 10373.4564 6841.0112 91.1894 -81500.4973 650.7298 0.0000 0.0000 24545.7883 -37106.1427 311.9311 -61651.9309 -36923.8467 309.5745 32.5327 66.7519 349573.1957 -1.8269 -1.3455 LDB: ============= START OF LOAD BALANCING ============== 101234 LDB: ============== END OF LOAD BALANCING =============== 101234 LDB: =============== DONE WITH MIGRATION ================ 101234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101235 LDB: Largest compute 95 load 0.044174 is 13.4% of average load 0.330725 LDB: Average compute 0.012493 is 3.8% of average load 0.330725 LDB: TIME 101235 LOAD: AVG 0.330725 MAX 0.355631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101235 LOAD: AVG 0.330725 MAX 0.355631 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101235 LOAD: AVG 0.330725 MAX 0.34955 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101235 LDB: =============== DONE WITH MIGRATION ================ 101235 Info: useSync: 1 useProxySync: 0 PRESSURE: 49127500 -62.2108 114.187 -238.372 114.187 -885.745 -174.409 -238.372 -174.409 -56.5033 GPRESSURE: 49127500 -29.8962 97.8824 -65.9253 112.998 -834.224 -89.5118 -152.475 -52.5545 2.38446 PRESSAVG: 49127500 30.4479 -17.1047 24.0431 -17.1047 -15.359 12.4449 24.0431 12.4449 -20.2207 GPRESSAVG: 49127500 30.7931 -15.8119 24.6526 -15.8087 -14.555 12.024 23.779 11.1096 -20.1364 TIMING: 49127500 CPU: 101234, 0.00983786/step Wall: 101234, 0.00983786/step, 2.38431 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49127500 1922.2757 10435.9985 6836.7335 83.8664 -81346.5402 562.7775 0.0000 0.0000 24226.1701 -37278.7185 307.8693 -61504.8886 -37109.2188 310.8364 -334.8197 -287.2451 349709.1803 -1.7106 -1.2994 PRESSURE: 49128000 156.476 -454.925 -33.8447 -454.925 70.4443 396.343 -33.8447 396.343 289.173 GPRESSURE: 49128000 362.375 -344.146 -38.3861 -457.817 154.612 358.153 -97.0717 393.718 32.4481 PRESSAVG: 49128000 25.7665 3.51384 -43.6753 3.51384 -27.4987 -30.864 -43.6753 -30.864 10.8226 GPRESSAVG: 49128000 26.3064 4.01459 -43.3542 3.57504 -26.9037 -30.2335 -44.8826 -32.8735 9.71643 TIMING: 49128000 CPU: 101239, 0.0097993/step Wall: 101239, 0.0097993/step, 2.37361 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49128000 1914.9047 10386.6994 6882.5513 92.9383 -81552.8395 495.7378 0.0000 0.0000 24639.7502 -37140.2577 313.1252 -61780.0080 -36963.0738 309.8545 172.0313 183.1448 349571.5803 3.0301 3.0397 PRESSURE: 49128500 -15.5681 -84.0072 -112.101 -84.0072 63.7353 -79.4144 -112.101 -79.4144 359.959 GPRESSURE: 49128500 -15.6823 -79.7395 -215.726 -27.629 149.909 -77.0292 -127.506 -58.044 350.409 PRESSAVG: 49128500 -16.3481 6.13318 -13.4111 6.13318 85.2471 55.5239 -13.4111 55.5239 14.3389 GPRESSAVG: 49128500 -17.2677 6.14851 -13.723 5.36888 86.4154 53.8644 -12.144 55.9455 15.637 TIMING: 49128500 CPU: 101244, 0.00979181/step Wall: 101244, 0.00979181/step, 2.37043 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49128500 1917.6329 10569.2436 6905.7076 109.8272 -81338.0267 606.1148 0.0000 0.0000 24496.7997 -36732.7009 311.3085 -61229.5006 -36556.0940 311.2604 136.0420 161.5453 349265.6344 27.7460 28.2616 LDB: ============= START OF LOAD BALANCING ============== 101250 LDB: ============== END OF LOAD BALANCING =============== 101250 LDB: =============== DONE WITH MIGRATION ================ 101250 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101250 LDB: Largest compute 2632 load 0.044047 is 13.3% of average load 0.330470 LDB: Average compute 0.012471 is 3.8% of average load 0.330470 LDB: TIME 101250 LOAD: AVG 0.33047 MAX 0.35512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101250 LOAD: AVG 0.33047 MAX 0.35512 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101250 LOAD: AVG 0.33047 MAX 0.349885 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101250 LDB: =============== DONE WITH MIGRATION ================ 101250 Info: useSync: 1 useProxySync: 0 PRESSURE: 49129000 -710.227 -57.4298 113.284 -57.4298 -68.1515 -75.4026 113.284 -75.4026 -87.1737 GPRESSURE: 49129000 -594.762 39.5435 155.846 -67.2577 -37.4981 20.376 211.542 -3.44081 -206.511 PRESSAVG: 49129000 -24.6341 17.2055 -30.1297 17.2055 28.5014 8.69677 -30.1297 8.69677 -24.3482 GPRESSAVG: 49129000 -24.8943 14.9667 -28.853 18.3485 28.8037 10.0602 -26.8573 7.8452 -24.3402 TIMING: 49129000 CPU: 101249, 0.00977906/step Wall: 101249, 0.00977906/step, 2.36599 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49129000 1849.2651 10592.8623 6888.4785 90.0229 -81362.2447 669.9306 0.0000 0.0000 24344.9438 -36926.7416 309.3787 -61271.6854 -36751.7657 311.9436 -288.5174 -279.5905 349929.1835 -6.8270 -6.8103 PRESSURE: 49129500 119.207 156.133 -309.822 156.133 86.7623 89.759 -309.822 89.759 111.427 GPRESSURE: 49129500 210.37 141.515 -455.834 121.855 113.515 54.7731 -141.199 131.435 93.0614 PRESSAVG: 49129500 0.0396524 -36.7768 -11.072 -36.7768 -29.6912 47.326 -11.072 47.326 22.6032 GPRESSAVG: 49129500 -1.12052 -38.7135 -11.2932 -35.8039 -29.4624 47.2138 -10.6288 46.5382 24.4604 TIMING: 49129500 CPU: 101254, 0.00976984/step Wall: 101254, 0.00976984/step, 2.3624 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49129500 1919.6289 10413.5425 6889.7099 97.3383 -81468.1273 636.1202 0.0000 0.0000 24533.5187 -36978.2689 311.7751 -61511.7876 -36804.9203 310.8774 105.7988 138.9819 349048.1205 -2.3494 -2.0408 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 -117.489 464.05 -215.705 464.05 -34.0282 -364.632 -215.705 -364.632 505.681 GPRESSURE: 49130000 77.1467 298.888 -99.4569 320.814 -98.4338 -310.267 -210.017 -225.572 475.307 PRESSAVG: 49130000 11.3527 34.2488 23.2733 34.2488 10.5155 64.9896 23.2733 64.9896 -1.18616 GPRESSAVG: 49130000 11.5529 34.6899 23.7769 35.8563 9.55667 63.1284 21.9594 66.9385 -2.13464 TIMING: 49130000 CPU: 101259, 0.00981793/step Wall: 101259, 0.00981793/step, 2.37267 hours remaining, 3952.394531 MB of memory 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 1928.6447 10481.8210 6854.7476 94.0836 -81312.5779 658.9153 0.0000 0.0000 24628.1424 -36666.2233 312.9776 -61294.3657 -36487.0870 312.2847 118.0546 151.3400 349813.1444 6.8940 6.3250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49130000 PRESSURE: 49130500 -114.313 217.978 106.074 217.978 299.237 179.445 106.074 179.445 98.0639 GPRESSURE: 49130500 9.31012 378.294 211.551 66.4986 236.596 -47.3945 40.0243 171.335 164.358 PRESSAVG: 49130500 -24.2939 42.0699 -7.49919 42.0699 -1.66088 94.4897 -7.49919 94.4897 -1.92591 GPRESSAVG: 49130500 -24.3555 43.2588 -9.03657 41.9712 -0.0522357 95.2726 -5.45003 93.8815 -1.62089 TIMING: 49130500 CPU: 101263, 0.00970287/step Wall: 101263, 0.00970287/step, 2.34351 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49130500 1902.5041 10312.1693 6869.8341 83.7054 -81226.6131 619.3544 0.0000 0.0000 24625.6498 -36813.3961 312.9460 -61439.0459 -36634.9213 311.9554 94.3292 136.7550 349868.2328 -9.2936 -8.6762 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 2527 load 0.045440 is 13.7% of average load 0.331209 LDB: Average compute 0.012451 is 3.8% of average load 0.331209 LDB: TIME 101266 LOAD: AVG 0.331209 MAX 0.359122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101266 LOAD: AVG 0.331209 MAX 0.359122 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101266 LOAD: AVG 0.331209 MAX 0.349802 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101266 LDB: =============== DONE WITH MIGRATION ================ 101266 Info: useSync: 1 useProxySync: 0 PRESSURE: 49131000 -61.9695 184.771 -21.1421 184.771 26.7271 -226.123 -21.1421 -226.123 -392.413 GPRESSURE: 49131000 83.3322 197.122 -84.4783 66.7471 -62.5945 -272.182 170.519 -84.8383 -358.31 PRESSAVG: 49131000 -59.0694 45.7471 -11.5323 45.7471 22.2726 -17.2381 -11.5323 -17.2381 11.6182 GPRESSAVG: 49131000 -59.0779 45.0277 -11.577 45.4843 24.0826 -16.9993 -14.8855 -16.6252 12.3436 TIMING: 49131000 CPU: 101268, 0.009756/step Wall: 101268, 0.009756/step, 2.35499 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49131000 1883.6894 10361.5722 6866.0763 79.0142 -81327.4425 653.5020 0.0000 0.0000 24339.4378 -37144.1505 309.3087 -61483.5883 -36969.4725 310.7610 -142.5517 -112.5242 349932.3507 -8.3929 -7.5505 PRESSURE: 49131500 -309.181 -198.367 -56.2172 -198.367 -138.265 -241.353 -56.2172 -241.353 180.287 GPRESSURE: 49131500 -233.836 -120.627 -83.7395 -152.772 -36.5267 -266.496 -162.986 -417.523 94.1018 PRESSAVG: 49131500 -2.16951 37.7651 28.4432 37.7651 -31.5132 0.237385 28.4432 0.237385 11.6826 GPRESSAVG: 49131500 -0.809881 38.3309 27.1513 38.0154 -32.5485 0.145992 29.153 -1.37923 12.709 TIMING: 49131500 CPU: 101273, 0.00972598/step Wall: 101273, 0.00972598/step, 2.34639 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49131500 1884.8446 10443.7551 6864.9837 100.5887 -81393.5000 632.1376 0.0000 0.0000 24449.1252 -37018.0650 310.7027 -61467.1902 -36843.6760 310.3237 -89.0530 -58.7538 350737.0057 -7.3334 -6.8831 PRESSURE: 49132000 151.573 126.554 -235.108 126.554 202.247 117.685 -235.108 117.685 -98.9228 GPRESSURE: 49132000 79.3807 -154.225 -78.3719 143.022 164.996 227.677 -188.859 -26.8105 69.2343 PRESSAVG: 49132000 35.229 43.5 -77.2568 43.5 -28.1365 -7.77385 -77.2568 -7.77385 2.68445 GPRESSAVG: 49132000 36.5702 42.4539 -77.2804 45.0745 -27.7795 -9.05424 -77.1114 -6.48639 3.24278 TIMING: 49132000 CPU: 101278, 0.0097629/step Wall: 101278, 0.0097629/step, 2.35394 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49132000 1877.3146 10426.4930 6834.8212 92.1912 -81114.1291 399.0110 0.0000 0.0000 24495.2035 -36989.0946 311.2882 -61484.2981 -36821.4284 310.6881 84.9658 104.5370 349498.8291 3.2590 4.0111 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 ============== 101282 LDB: Largest compute 98 load 0.042626 is 13.0% of average load 0.328754 LDB: Average compute 0.012425 is 3.8% of average load 0.328754 LDB: TIME 101282 LOAD: AVG 0.328754 MAX 0.355498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101282 LOAD: AVG 0.328754 MAX 0.355498 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101282 LOAD: AVG 0.328754 MAX 0.348257 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101282 LDB: =============== DONE WITH MIGRATION ================ 101282 Info: useSync: 1 useProxySync: 0 PRESSURE: 49132500 152.223 77.3274 -65.1151 77.3274 202.173 546.599 -65.1151 546.599 -85.8722 GPRESSURE: 49132500 275.118 20.1243 -3.13686 -0.07486 75.902 596.418 -16.0101 304.841 -63.2372 PRESSAVG: 49132500 -7.75706 -10.0744 -19.1963 -10.0744 33.4143 20.1559 -19.1963 20.1559 -19.0853 GPRESSAVG: 49132500 -5.88841 -9.45258 -21.352 -10.053 32.0165 19.3536 -16.8934 21.9404 -17.9716 TIMING: 49132500 CPU: 101283, 0.00975787/step Wall: 101283, 0.00975787/step, 2.35137 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49132500 1901.1692 10474.6791 6829.9681 85.3160 -81555.8854 707.0551 0.0000 0.0000 24448.6935 -37109.0043 310.6972 -61557.6979 -36923.4746 311.0416 89.5079 95.9277 349517.8594 2.1906 2.7188 PRESSURE: 49133000 184.25 -71.3933 -43.0027 -71.3933 159.398 77.4425 -43.0027 77.4425 -130.611 GPRESSURE: 49133000 92.1878 43.0467 -96.9774 -70.1301 224.838 202.75 -32.4813 -119.425 -53.2162 PRESSAVG: 49133000 -4.08665 56.4369 1.60649 56.4369 13.1668 15.9362 1.60649 15.9362 8.30603 GPRESSAVG: 49133000 -3.49978 56.6706 2.99009 55.2183 13.6057 15.1826 -1.51796 14.5963 8.28912 TIMING: 49133000 CPU: 101288, 0.00973896/step Wall: 101288, 0.00973896/step, 2.34547 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49133000 1929.3421 10368.5561 6833.7785 102.3017 -81624.9722 684.8758 0.0000 0.0000 24346.0765 -37360.0416 309.3931 -61706.1181 -37192.0431 310.3564 71.0123 87.9364 350031.4108 5.7954 6.1317 PRESSURE: 49133500 93.2859 31.1965 -67.067 31.1965 -160.022 190.042 -67.067 190.042 280.559 GPRESSURE: 49133500 99.8208 37.622 -47.074 59.6005 -72.0473 144.295 -343.892 35.4714 152.508 PRESSAVG: 49133500 -62.6741 12.8639 -15.8758 12.8639 54.5803 15.5941 -15.8758 15.5941 4.82523 GPRESSAVG: 49133500 -61.9553 12.6065 -16.8829 13.0646 55.4066 17.8058 -16.1901 15.3586 4.40431 TIMING: 49133500 CPU: 101293, 0.00982504/step Wall: 101293, 0.00982504/step, 2.36483 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49133500 1910.8489 10468.8370 6871.3464 88.7679 -81574.8762 483.1201 0.0000 0.0000 24182.4992 -37569.4566 307.3143 -61751.9558 -37393.9421 308.4687 71.2740 60.0938 348642.3248 -1.0895 -0.7148 LDB: ============= START OF LOAD BALANCING ============== 101297 LDB: ============== END OF LOAD BALANCING =============== 101297 LDB: =============== DONE WITH MIGRATION ================ 101297 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101297 LDB: Largest compute 2613 load 0.044128 is 13.4% of average load 0.330116 LDB: Average compute 0.012393 is 3.8% of average load 0.330116 LDB: TIME 101297 LOAD: AVG 0.330116 MAX 0.363708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101297 LOAD: AVG 0.330116 MAX 0.363708 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101297 LOAD: AVG 0.330116 MAX 0.349342 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101297 LDB: =============== DONE WITH MIGRATION ================ 101297 Info: useSync: 1 useProxySync: 0 PRESSURE: 49134000 48.9785 -117.415 -26.2783 -117.415 -101.332 121.213 -26.2783 121.213 350.73 GPRESSURE: 49134000 113.898 -280.784 -0.944097 -77.6397 -147.727 57.9035 -212.418 30.9583 437.795 PRESSAVG: 49134000 -36.8103 8.1322 10.3201 8.1322 13.7566 -70.611 10.3201 -70.611 -15.1949 GPRESSAVG: 49134000 -37.8695 7.61407 10.8923 10.9806 13.34 -71.1641 10.9859 -69.8327 -12.9475 TIMING: 49134000 CPU: 101298, 0.00979154/step Wall: 101298, 0.00979154/step, 2.35541 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49134000 1898.6438 10490.4197 6866.8117 85.4641 -81397.8021 531.9281 0.0000 0.0000 24406.9366 -37117.5981 310.1665 -61524.5347 -36947.1729 309.5624 99.4589 134.6553 349297.2725 -12.7495 -12.4923 PRESSURE: 49134500 -71.7923 -203.8 -177.156 -203.8 -512.624 -134.925 -177.156 -134.925 109.995 GPRESSURE: 49134500 -43.2986 -224.544 -24.1018 -34.1523 -394.585 -88.4329 -74.0936 -45.5136 101.507 PRESSAVG: 49134500 3.96138 29.992 -28.1462 29.992 49.5672 -34.3631 -28.1462 -34.3631 -31.6221 GPRESSAVG: 49134500 4.46324 31.2301 -30.2652 28.2208 50.0826 -35.1184 -28.1849 -36.4572 -31.1763 TIMING: 49134500 CPU: 101303, 0.00975871/step Wall: 101303, 0.00975871/step, 2.34616 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49134500 1910.2856 10385.1259 6902.0901 91.8960 -80868.9036 347.9638 0.0000 0.0000 24462.1876 -36769.3546 310.8687 -61231.5422 -36596.8059 310.6567 -158.1405 -112.1253 350005.2671 7.3022 7.7899 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 520.519 -47.4256 219.584 -47.4256 344.176 111.863 219.584 111.863 -193.289 GPRESSURE: 49135000 570.319 -266.615 350.831 78.3386 294.004 131.322 227.189 130.143 -132.87 PRESSAVG: 49135000 -30.209 -19.5325 -22.9497 -19.5325 25.9078 -41.5394 -22.9497 -41.5394 -4.64188 GPRESSAVG: 49135000 -30.34 -21.3228 -22.8224 -19.6529 25.9909 -40.0596 -24.0953 -42.9298 -3.62239 TIMING: 49135000 CPU: 101307, 0.00973613/step Wall: 101307, 0.00973613/step, 2.33937 hours remaining, 3952.394531 MB of memory 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 1900.2196 10571.7711 6811.8964 97.6595 -81149.1138 476.2867 0.0000 0.0000 24512.8255 -36778.4550 311.5122 -61291.2806 -36600.4130 311.2941 223.8019 243.8175 350415.1635 -2.9811 -2.6572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49135000 LDB: ============= START OF LOAD BALANCING ============== 101312 LDB: ============== END OF LOAD BALANCING =============== 101312 LDB: =============== DONE WITH MIGRATION ================ 101312 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101313 LDB: Largest compute 95 load 0.042731 is 13.0% of average load 0.328679 LDB: Average compute 0.012428 is 3.8% of average load 0.328679 LDB: TIME 101313 LOAD: AVG 0.328679 MAX 0.356008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101313 LOAD: AVG 0.328679 MAX 0.356008 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101313 LOAD: AVG 0.328679 MAX 0.34823 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101313 LDB: =============== DONE WITH MIGRATION ================ 101313 Info: useSync: 1 useProxySync: 0 PRESSURE: 49135500 -177.045 51.3995 327.266 51.3995 -23.2659 -139.252 327.266 -139.252 -282.55 GPRESSURE: 49135500 -127.791 34.0761 407.401 146.516 -129.766 -201.217 286.28 -283.397 -154.663 PRESSAVG: 49135500 13.4866 10.2264 -12.253 10.2264 -17.0206 -3.21977 -12.253 -3.21977 -6.31962 GPRESSAVG: 49135500 12.4597 12.0073 -12.7578 8.4967 -18.5147 -3.92302 -9.8957 -1.84477 -4.30406 TIMING: 49135500 CPU: 101312, 0.00979136/step Wall: 101312, 0.00979136/step, 2.35129 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49135500 1882.1497 10437.2780 6862.5827 83.7113 -81153.6994 595.1143 0.0000 0.0000 24368.9038 -36923.9596 309.6832 -61292.8634 -36735.2805 310.4035 -160.9535 -137.4064 350953.1974 -3.2845 -3.4530 PRESSURE: 49136000 37.1884 -99.5649 137.309 -99.5649 -234.961 -146.083 137.309 -146.083 180.469 GPRESSURE: 49136000 171.834 -254.64 106.647 82.8248 -418.152 -161.189 25.2523 107.977 260.081 PRESSAVG: 49136000 -34.3936 17.4377 -3.85404 17.4377 40.9574 -1.33498 -3.85404 -1.33498 6.31096 GPRESSAVG: 49136000 -35.1237 15.9665 -5.68923 15.6045 42.1692 -0.507957 -2.10054 -0.3031 5.58824 TIMING: 49136000 CPU: 101317, 0.00973852/step Wall: 101317, 0.00973852/step, 2.33724 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49136000 1921.0979 10485.2513 6906.4700 88.8857 -81072.5398 522.0511 0.0000 0.0000 24643.5905 -36505.1933 313.1740 -61148.7839 -36317.3453 312.0088 -5.7680 4.5877 351260.7083 4.2916 4.2112 PRESSURE: 49136500 -123.999 -9.74659 332.251 -9.74659 187.64 2.26431 332.251 2.26431 561.634 GPRESSURE: 49136500 -173.497 23.5591 389.67 -63.887 151.63 -33.8698 304.021 106.034 617.927 PRESSAVG: 49136500 57.2391 39.2026 49.7468 39.2026 -35.7789 18.4753 49.7468 18.4753 9.21792 GPRESSAVG: 49136500 58.0596 39.0067 51.2584 40.1816 -35.1489 16.8204 49.5731 17.6795 10.2664 TIMING: 49136500 CPU: 101322, 0.00979216/step Wall: 101322, 0.00979216/step, 2.34876 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49136500 1900.9283 10379.8098 6892.8012 90.2631 -81006.1469 521.7358 0.0000 0.0000 24643.5098 -36577.0988 313.1729 -61220.6087 -36398.8425 312.3591 208.4251 198.6866 349995.8627 10.2261 11.0590 LDB: ============= START OF LOAD BALANCING ============== 101328 LDB: ============== END OF LOAD BALANCING =============== 101328 LDB: =============== DONE WITH MIGRATION ================ 101328 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101329 LDB: Largest compute 2613 load 0.043471 is 13.2% of average load 0.329754 LDB: Average compute 0.012436 is 3.8% of average load 0.329754 LDB: TIME 101329 LOAD: AVG 0.329754 MAX 0.355075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101329 LOAD: AVG 0.329754 MAX 0.355075 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101329 LOAD: AVG 0.329754 MAX 0.348809 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101329 LDB: =============== DONE WITH MIGRATION ================ 101329 Info: useSync: 1 useProxySync: 0 PRESSURE: 49137000 -461.913 83.687 -304.867 83.687 -649.517 -13.7933 -304.867 -13.7933 -142.94 GPRESSURE: 49137000 -526.401 249.161 -221.881 137.151 -628.929 99.0461 -248.064 -250.129 -91.1656 PRESSAVG: 49137000 -5.12264 13.1417 14.4483 13.1417 22.1707 39.7964 14.4483 39.7964 9.43023 GPRESSAVG: 49137000 -4.33347 14.4177 16.5056 15.6849 21.8648 41.179 13.8243 39.0525 9.39911 TIMING: 49137000 CPU: 101327, 0.00978937/step Wall: 101327, 0.00978937/step, 2.34673 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49137000 1937.2129 10321.8036 6921.8149 93.8764 -81205.0304 529.6398 0.0000 0.0000 24539.1835 -36861.4993 311.8471 -61400.6828 -36688.7492 312.1462 -418.1235 -415.4984 351018.3173 8.8261 8.9768 PRESSURE: 49137500 402.238 -4.01996 412.499 -4.01996 13.4387 -34.7822 412.499 -34.7822 -250.928 GPRESSURE: 49137500 250.415 4.31966 369.883 -106.439 137.053 12.5074 447.129 75.6421 -171.369 PRESSAVG: 49137500 -65.6469 19.4319 35.864 19.4319 16.6509 62.1111 35.864 62.1111 -10.5424 GPRESSAVG: 49137500 -64.2795 16.3348 36.1517 17.7406 16.1565 63.9815 35.663 62.6149 -10.4772 TIMING: 49137500 CPU: 101332, 0.00970343/step Wall: 101332, 0.00970343/step, 2.32478 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49137500 1875.3132 10345.1292 6841.5264 89.6728 -81428.3401 817.8774 0.0000 0.0000 24472.3173 -36986.5039 310.9974 -61458.8212 -36808.6405 311.1439 54.9162 72.0331 352411.4707 -19.8461 -19.5334 PRESSURE: 49138000 -164.784 -48.3138 282.613 -48.3138 -690.542 371.826 282.613 371.826 143.646 GPRESSURE: 49138000 -268.513 -101.055 274.673 43.0963 -715.811 265.395 238.737 346.262 285.686 PRESSAVG: 49138000 -21.6724 50.354 68.3514 50.354 31.7145 -13.1298 68.3514 -13.1298 12.8737 GPRESSAVG: 49138000 -22.053 51.0322 68.4493 50.3939 32.4682 -12.4791 68.4351 -13.6516 11.4723 TIMING: 49138000 CPU: 101337, 0.00967313/step Wall: 101337, 0.00967313/step, 2.31618 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49138000 1880.3284 10353.9478 6869.5661 101.3431 -81088.2732 602.9485 0.0000 0.0000 24519.4252 -36760.7141 311.5960 -61280.1392 -36573.4782 310.9568 -237.2267 -232.8791 350375.0694 7.6386 7.2958 PRESSURE: 49138500 209.111 87.4143 129.649 87.4143 102.401 327.549 129.649 327.549 599.863 GPRESSURE: 49138500 189.993 -13.4677 247.539 -87.3082 230.865 326.086 149.546 343.13 515.155 PRESSAVG: 49138500 -7.1036 18.7524 -8.57159 18.7524 -34.7878 -11.6227 -8.57159 -11.6227 2.57925 GPRESSAVG: 49138500 -4.93894 18.0833 -8.25243 19.2663 -35.7019 -13.5872 -7.91803 -11.5295 2.23951 TIMING: 49138500 CPU: 101341, 0.00967307/step Wall: 101341, 0.00967307/step, 2.31482 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49138500 1882.0658 10362.9882 6892.8244 101.5391 -81598.1880 715.8822 0.0000 0.0000 24461.3792 -37181.5091 310.8584 -61642.8883 -37003.4743 311.1395 303.7917 312.0040 350292.7886 -13.1041 -12.8004 LDB: ============= START OF LOAD BALANCING ============== 101344 LDB: ============== END OF LOAD BALANCING =============== 101344 LDB: =============== DONE WITH MIGRATION ================ 101344 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101344 LDB: Largest compute 107 load 0.043124 is 13.0% of average load 0.330532 LDB: Average compute 0.012441 is 3.8% of average load 0.330532 LDB: TIME 101344 LOAD: AVG 0.330532 MAX 0.358866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101344 LOAD: AVG 0.330532 MAX 0.358866 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101344 LOAD: AVG 0.330532 MAX 0.349949 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101344 LDB: =============== DONE WITH MIGRATION ================ 101344 Info: useSync: 1 useProxySync: 0 PRESSURE: 49139000 -42.9014 -15.2769 -209.609 -15.2769 -57.6732 -116.689 -209.609 -116.689 232.504 GPRESSURE: 49139000 -22.1142 -117.664 -367.129 124.261 40.6915 -269.433 -167.283 10.3992 220.685 PRESSAVG: 49139000 2.23949 72.3256 47.8603 72.3256 76.7263 21.0038 47.8603 21.0038 -14.5959 GPRESSAVG: 49139000 0.141143 71.1818 48.1804 72.3955 76.9971 20.8733 46.4861 22.5783 -13.7244 TIMING: 49139000 CPU: 101346, 0.00972385/step Wall: 101346, 0.00972385/step, 2.32562 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49139000 1943.0268 10395.3335 6869.2000 101.3898 -81319.3472 654.0720 0.0000 0.0000 24248.8888 -37107.4363 308.1580 -61356.3251 -36936.2919 309.6373 43.9766 79.7542 351212.7900 21.4566 21.1379 PRESSURE: 49139500 -144.565 190.235 49.5654 190.235 77.0183 -199.677 49.5654 -199.677 -526.278 GPRESSURE: 49139500 -122.471 308.34 -40.0992 110.69 88.0349 -273.463 102.814 -124.415 -517.51 PRESSAVG: 49139500 -22.826 39.097 13.9787 39.097 14.0415 -16.0777 13.9787 -16.0777 9.36432 GPRESSAVG: 49139500 -21.2534 38.5961 13.3712 38.5393 13.7586 -16.2239 14.4344 -15.5878 10.6585 TIMING: 49139500 CPU: 101351, 0.0097476/step Wall: 101351, 0.00974761/step, 2.32995 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49139500 1870.2643 10383.3859 6882.9969 96.9511 -81480.3934 706.7144 0.0000 0.0000 24447.5826 -37092.4981 310.6831 -61540.0808 -36904.6819 310.4574 -197.9418 -183.9821 351166.8031 0.1933 1.0546 WRITING COORDINATES TO DCD FILE AT STEP 49140000 WRITING COORDINATES TO RESTART FILE AT STEP 49140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49140000 402.998 -123.755 48.6397 -123.755 21.1906 246.943 48.6397 246.943 18.7721 GPRESSURE: 49140000 366.624 -65.0973 38.0739 -168.684 61.8036 180.917 240.14 156.091 61.9993 PRESSAVG: 49140000 24.9908 1.61982 51.8342 1.61982 -13.0581 -46.4995 51.8342 -46.4995 4.3252 GPRESSAVG: 49140000 23.4463 3.1452 50.7783 0.637832 -12.2546 -45.8772 53.0611 -46.941 4.19019 TIMING: 49140000 CPU: 101356, 0.00978689/step Wall: 101356, 0.00978689/step, 2.33798 hours remaining, 3952.394531 MB of memory 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 1904.9879 10271.8189 6858.2792 93.2662 -81491.4417 784.9798 0.0000 0.0000 24582.3878 -36995.7219 312.3962 -61578.1096 -36815.5396 310.3240 147.6535 163.4757 350340.8957 5.4193 5.1273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49140000 WRITING VELOCITIES TO RESTART FILE AT STEP 49140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 101359 LDB: ============== END OF LOAD BALANCING =============== 101359 LDB: =============== DONE WITH MIGRATION ================ 101359 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101360 LDB: Largest compute 107 load 0.043756 is 13.4% of average load 0.327500 LDB: Average compute 0.012376 is 3.8% of average load 0.327500 LDB: TIME 101360 LOAD: AVG 0.3275 MAX 0.353028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101360 LOAD: AVG 0.3275 MAX 0.353028 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101360 LOAD: AVG 0.3275 MAX 0.346678 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101360 LDB: =============== DONE WITH MIGRATION ================ 101360 Info: useSync: 1 useProxySync: 0 PRESSURE: 49140500 -215.489 -229.512 -84.184 -229.512 -460.329 276.371 -84.184 276.371 -467.847 GPRESSURE: 49140500 -98.271 -149.47 34.8538 -25.673 -434.208 255.283 -275.293 244.93 -517.319 PRESSAVG: 49140500 -27.1225 -4.11104 -24.0351 -4.11104 -6.95305 13.177 -24.0351 13.177 1.318 GPRESSAVG: 49140500 -25.0938 -4.60933 -23.854 -2.78037 -7.42721 14.4206 -25.0339 13.4437 -0.310441 TIMING: 49140500 CPU: 101361, 0.00968807/step Wall: 101361, 0.00968806/step, 2.31303 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49140500 1937.0889 10283.2989 6896.5613 96.7104 -80997.7823 571.4772 0.0000 0.0000 24404.0056 -36808.6400 310.1293 -61212.6456 -36618.3258 310.7064 -381.2218 -349.9329 351110.6349 -10.9192 -10.9438 PRESSURE: 49141000 -377.982 -88.6553 -23.187 -88.6553 91.2982 -464.116 -23.187 -464.116 169.969 GPRESSURE: 49141000 -184.872 131.824 8.25319 -79.945 35.6463 -424.178 -109.344 -231.123 117.929 PRESSAVG: 49141000 -11.7026 -23.9663 24.6402 -23.9663 -27.1176 -42.0985 24.6402 -42.0985 -10.1181 GPRESSAVG: 49141000 -12.4556 -23.6891 24.1713 -24.8063 -27.9449 -43.007 24.2986 -41.5165 -10.4262 TIMING: 49141000 CPU: 101366, 0.009809/step Wall: 101366, 0.00980901/step, 2.34054 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49141000 1910.0203 10326.3831 6878.6457 105.1143 -81420.2379 718.0780 0.0000 0.0000 24460.2996 -37021.6969 310.8447 -61481.9966 -36845.7870 310.4753 -38.9049 -10.4323 351539.9182 -16.3128 -16.9422 PRESSURE: 49141500 -236.143 207.854 -282.773 207.854 19.1241 290.53 -282.773 290.53 78.7292 GPRESSURE: 49141500 -362.182 -87.2847 -290.736 219.75 234.124 139.923 -404.823 186.121 4.83351 PRESSAVG: 49141500 11.6514 20.2924 -34.4532 20.2924 -37.8211 -36.1635 -34.4532 -36.1635 25.067 GPRESSAVG: 49141500 10.6839 19.3146 -35.1508 21.595 -36.303 -36.1296 -33.799 -38.1817 26.8011 TIMING: 49141500 CPU: 101371, 0.00963803/step Wall: 101371, 0.00963803/step, 2.2984 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49141500 1927.1627 10366.8381 6875.1506 101.7176 -81444.0029 757.4315 0.0000 0.0000 24305.8809 -37109.8213 308.8823 -61415.7023 -36939.7804 310.3590 -46.0967 -41.0749 350502.8242 -0.3676 0.3940 LDB: ============= START OF LOAD BALANCING ============== 101375 LDB: ============== END OF LOAD BALANCING =============== 101375 LDB: =============== DONE WITH MIGRATION ================ 101375 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101375 LDB: Largest compute 107 load 0.046374 is 14.1% of average load 0.329888 LDB: Average compute 0.012386 is 3.8% of average load 0.329888 LDB: TIME 101375 LOAD: AVG 0.329888 MAX 0.359466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101375 LOAD: AVG 0.329888 MAX 0.359466 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101375 LOAD: AVG 0.329888 MAX 0.348969 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101375 LDB: =============== DONE WITH MIGRATION ================ 101375 Info: useSync: 1 useProxySync: 0 PRESSURE: 49142000 35.2652 -68.4146 44.2023 -68.4146 701.882 -81.6321 44.2023 -81.6321 -323.341 GPRESSURE: 49142000 105.72 -87.804 147.539 37.8985 522.655 -7.47942 92.8702 -107.92 -108.949 PRESSAVG: 49142000 -66.5967 33.3086 -18.0083 33.3086 -0.998928 -23.3049 -18.0083 -23.3049 -7.40673 GPRESSAVG: 49142000 -66.3245 30.0697 -17.6924 34.3201 -1.44505 -22.8555 -17.1053 -24.9683 -7.53706 TIMING: 49142000 CPU: 101376, 0.00974797/step Wall: 101376, 0.00974797/step, 2.32327 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49142000 1887.9891 10419.7925 6836.9449 83.7685 -81332.1256 699.9492 0.0000 0.0000 24487.0439 -36916.6376 311.1845 -61403.6815 -36736.7893 310.2934 137.9353 173.1423 350945.3362 -25.0008 -25.1022 PRESSURE: 49142500 -541.793 301.311 187.018 301.311 -339.767 209.608 187.018 209.608 53.124 GPRESSURE: 49142500 -354.184 199.265 322.369 268.892 -483.171 170.078 168.014 64.1993 86.7579 PRESSAVG: 49142500 -25.6625 -9.00063 -30.0324 -9.00063 26.1953 -17.7988 -30.0324 -17.7988 6.03138 GPRESSAVG: 49142500 -24.4661 -7.89137 -30.3546 -11.7678 26.0526 -18.4473 -28.9771 -16.5065 4.96847 TIMING: 49142500 CPU: 101380, 0.00967798/step Wall: 101380, 0.00967798/step, 2.30524 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49142500 1878.7558 10501.1824 6846.4534 98.8335 -81713.2609 799.7393 0.0000 0.0000 24398.9411 -37189.3556 310.0649 -61588.2967 -37013.3218 310.0549 -276.1453 -250.1992 352084.2052 2.1881 2.1850 PRESSURE: 49143000 -323.722 -428.893 -51.7638 -428.893 -125.779 269.384 -51.7638 269.384 -364.123 GPRESSURE: 49143000 -378.377 -464.033 -123.881 -277.109 -51.3698 82.1488 -37.038 308.249 -334.827 PRESSAVG: 49143000 -3.08753 5.49399 14.4308 5.49399 -64.1117 42.5733 14.4308 42.5733 12.6849 GPRESSAVG: 49143000 -2.92071 4.88362 15.1386 7.12773 -64.1927 43.3072 12.9114 42.766 11.1912 TIMING: 49143000 CPU: 101385, 0.00972573/step Wall: 101385, 0.00972573/step, 2.31526 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49143000 1916.1552 10471.2487 6829.0949 89.0821 -81192.0198 347.5608 0.0000 0.0000 24477.3221 -37061.5560 311.0610 -61538.8781 -36882.6526 309.7076 -271.2080 -254.8577 351814.1651 -18.1714 -18.6407 LDB: ============= START OF LOAD BALANCING ============== 101390 LDB: ============== END OF LOAD BALANCING =============== 101390 LDB: =============== DONE WITH MIGRATION ================ 101390 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101391 LDB: Largest compute 2927 load 0.043791 is 13.3% of average load 0.329471 LDB: Average compute 0.012428 is 3.8% of average load 0.329471 LDB: TIME 101391 LOAD: AVG 0.329471 MAX 0.352474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101391 LOAD: AVG 0.329471 MAX 0.352474 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101391 LOAD: AVG 0.329471 MAX 0.349083 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101391 LDB: =============== DONE WITH MIGRATION ================ 101391 Info: useSync: 1 useProxySync: 0 PRESSURE: 49143500 235.409 255.477 -160.859 255.477 112.803 168.819 -160.859 168.819 -445.864 GPRESSURE: 49143500 333.849 91.1639 -71.7072 168.374 24.5222 129.636 -111.473 64.7711 -427.468 PRESSAVG: 49143500 40.9237 -49.4368 -14.2371 -49.4368 -5.65749 -9.57876 -14.2371 -9.57876 3.61224 GPRESSAVG: 49143500 40.8281 -49.6169 -14.2736 -47.7152 -5.51324 -9.90322 -14.5411 -8.81026 4.27403 TIMING: 49143500 CPU: 101390, 0.00980786/step Wall: 101390, 0.00980786/step, 2.33345 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49143500 1948.6755 10482.4395 6862.7209 87.9201 -81352.2161 619.2013 0.0000 0.0000 24492.2400 -36859.0187 311.2506 -61351.2587 -36681.7388 310.8256 -32.5504 -23.0320 350909.7811 12.9595 13.1963 PRESSURE: 49144000 35.3343 -9.93792 29.9127 -9.93792 -26.2904 78.5517 29.9127 78.5517 -366.154 GPRESSURE: 49144000 49.4547 -39.0089 237.582 -102.608 -1.67103 108.145 130.731 79.4892 -384.738 PRESSAVG: 49144000 22.9709 -49.5759 -10.6318 -49.5759 -27.7287 -31.7989 -10.6318 -31.7989 0.590991 GPRESSAVG: 49144000 22.4506 -49.792 -10.2189 -49.1727 -27.3896 -32.4271 -11.4057 -30.9048 0.653246 TIMING: 49144000 CPU: 101395, 0.00974873/step Wall: 101395, 0.00974873/step, 2.31803 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49144000 1920.1115 10515.0686 6812.9516 83.1499 -81570.2898 767.3722 0.0000 0.0000 24519.0728 -36952.5632 311.5916 -61471.6360 -36769.7427 311.5333 -119.0366 -112.3183 349675.5886 -1.3889 -1.4286 PRESSURE: 49144500 203.422 -150.16 -179.032 -150.16 8.70157 -214.181 -179.032 -214.181 -17.4039 GPRESSURE: 49144500 214.198 -166.676 -127.271 -222.712 34.6791 -147.067 -359.28 -245.406 24.4586 PRESSAVG: 49144500 -44.5178 -41.0563 -6.31668 -41.0563 -16.3259 -14.4357 -6.31668 -14.4357 -14.3765 GPRESSAVG: 49144500 -44.3936 -40.4228 -6.3884 -41.1771 -16.4871 -15.3206 -6.36941 -16.3262 -14.5296 TIMING: 49144500 CPU: 101400, 0.00974711/step Wall: 101400, 0.0097471/step, 2.31629 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49144500 1897.6240 10521.5972 6866.4197 83.2949 -81690.1021 741.3175 0.0000 0.0000 24577.9935 -37001.8553 312.3403 -61579.8488 -36812.5562 310.7735 64.9066 91.1119 350596.9314 -25.0734 -25.1367 LDB: ============= START OF LOAD BALANCING ============== 101406 LDB: ============== END OF LOAD BALANCING =============== 101406 LDB: =============== DONE WITH MIGRATION ================ 101406 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101406 LDB: Largest compute 2615 load 0.044435 is 13.5% of average load 0.329735 LDB: Average compute 0.012417 is 3.8% of average load 0.329735 LDB: TIME 101406 LOAD: AVG 0.329735 MAX 0.354939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101406 LOAD: AVG 0.329735 MAX 0.354939 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101406 LOAD: AVG 0.329735 MAX 0.348121 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101406 LDB: =============== DONE WITH MIGRATION ================ 101406 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 95.5816 -41.3118 -134.804 -41.3118 -130.194 -28.7007 -134.804 -28.7007 138.967 GPRESSURE: 49145000 -104.17 -219.163 -107.719 -54.7813 105.621 -3.7627 7.06459 -47.8819 145.096 PRESSAVG: 49145000 -33.5773 -59.557 -36.9129 -59.557 0.775257 -6.66313 -36.9129 -6.66313 18.6845 GPRESSAVG: 49145000 -33.0743 -58.8399 -37.5283 -60.2998 1.57212 -7.00458 -38.6769 -5.54993 19.0929 TIMING: 49145000 CPU: 101405, 0.00979604/step Wall: 101405, 0.00979604/step, 2.32656 hours remaining, 3952.394531 MB of memory 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 1910.3738 10413.4916 6933.1708 90.5150 -81296.4445 507.5704 0.0000 0.0000 24366.0115 -37075.3115 309.6464 -61441.3230 -36895.5840 310.4725 34.7850 48.8490 350694.3689 -4.7059 -4.1364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49145000 PRESSURE: 49145500 -5.01458 111.32 -194.359 111.32 63.3654 -94.9461 -194.359 -94.9461 -527.13 GPRESSURE: 49145500 -23.3741 131.953 -334.304 62.929 156.554 -279.052 -177.558 -5.07605 -588.391 PRESSAVG: 49145500 -56.2496 -49.7888 18.6584 -49.7888 5.7347 -32.9525 18.6584 -32.9525 -7.51298 GPRESSAVG: 49145500 -56.8836 -49.9514 19.1981 -49.8218 5.17043 -33.0127 19.0627 -34.9859 -6.56876 TIMING: 49145500 CPU: 101410, 0.0097767/step Wall: 101410, 0.00977669/step, 2.32061 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49145500 1879.0938 10428.6298 6944.3098 99.3404 -81280.6475 652.3609 0.0000 0.0000 24499.7999 -36777.1129 311.3466 -61276.9128 -36607.2772 310.1746 -156.2597 -151.7371 351049.4072 -19.3426 -19.4273 PRESSURE: 49146000 -404.253 204.462 -201.113 204.462 -152.284 -224.55 -201.113 -224.55 -609.078 GPRESSURE: 49146000 -467.99 133.316 -224.211 160.438 -141.368 -19.4821 -251.645 -212.69 -491.911 PRESSAVG: 49146000 -24.6599 -23.2108 4.80408 -23.2108 26.4586 -36.3056 4.80408 -36.3056 -15.3061 GPRESSAVG: 49146000 -25.3354 -23.9688 2.96234 -24.1373 26.1607 -38.339 4.90162 -36.3685 -14.4892 TIMING: 49146000 CPU: 101415, 0.00975574/step Wall: 101415, 0.00975574/step, 2.31428 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49146000 1866.9000 10320.4569 6856.4794 93.1928 -81082.8243 422.0283 0.0000 0.0000 24481.0818 -37042.6851 311.1088 -61523.7669 -36851.4693 311.2821 -388.5385 -367.0901 351116.5232 -4.5025 -4.5546 PRESSURE: 49146500 548.839 154.304 -364.55 154.304 277.959 18.2563 -364.55 18.2563 2.76642 GPRESSURE: 49146500 724.282 11.7086 -300.35 120.287 291.887 14.6057 -306.804 -43.7761 -90.8236 PRESSAVG: 49146500 0.207774 -18.5477 -71.9952 -18.5477 -12.8361 -11.4473 -71.9952 -11.4473 3.80404 GPRESSAVG: 49146500 -0.786492 -17.7131 -72.8429 -19.5205 -12.4334 -10.8999 -70.1495 -11.1761 6.30076 TIMING: 49146500 CPU: 101419, 0.00977152/step Wall: 101419, 0.00977152/step, 2.31666 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49146500 1841.0840 10372.6645 6867.0502 87.4721 -81263.5300 719.2085 0.0000 0.0000 24309.6515 -37066.3992 308.9302 -61376.0508 -36887.0521 310.3170 276.5213 308.4484 351785.2373 -2.9414 -2.3064 LDB: ============= START OF LOAD BALANCING ============== 101422 LDB: ============== END OF LOAD BALANCING =============== 101422 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101422 LDB: ============= START OF LOAD BALANCING ============== 101422 LDB: Largest compute 2528 load 0.044156 is 13.4% of average load 0.329298 LDB: Average compute 0.012383 is 3.8% of average load 0.329298 LDB: TIME 101422 LOAD: AVG 0.329298 MAX 0.356693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101422 LOAD: AVG 0.329298 MAX 0.356693 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101422 LOAD: AVG 0.329298 MAX 0.347354 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101422 LDB: =============== DONE WITH MIGRATION ================ 101422 Info: useSync: 1 useProxySync: 0 PRESSURE: 49147000 -283.355 346.008 -83.5125 346.008 -113.748 275.175 -83.5125 275.175 271.657 GPRESSURE: 49147000 -148.093 198.22 -86.4511 368.106 -79.8873 282.704 -60.5969 160.996 213.708 PRESSAVG: 49147000 -16.1637 -39.1654 -31.2426 -39.1654 14.985 -14.7711 -31.2426 -14.7711 -17.2505 GPRESSAVG: 49147000 -15.4294 -40.3895 -29.8231 -40.3554 16.2116 -13.8084 -30.8715 -15.7295 -17.9117 TIMING: 49147000 CPU: 101424, 0.00978738/step Wall: 101424, 0.00978738/step, 2.31906 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49147000 1944.8464 10483.3429 6923.1358 87.8805 -81424.9573 690.9315 0.0000 0.0000 24517.8393 -36776.9810 311.5759 -61294.8203 -36602.2230 310.8741 -41.8153 -4.7577 351070.3354 -6.1430 -5.7099 PRESSURE: 49147500 -151.151 249.92 -167.434 249.92 1.44427 -32.0122 -167.434 -32.0122 186.801 GPRESSURE: 49147500 -52.1014 54.4226 -222.886 272.416 20.5803 9.43865 -8.40884 67.7298 172.165 PRESSAVG: 49147500 10.6339 16.2266 -44.2238 16.2266 10.6266 14.2844 -44.2238 14.2844 -23.229 GPRESSAVG: 49147500 11.4808 14.9094 -44.2955 15.1706 11.2987 12.0296 -43.5099 14.0281 -23.9729 TIMING: 49147500 CPU: 101429, 0.00981644/step Wall: 101429, 0.00981644/step, 2.32459 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49147500 1882.9746 10521.5356 6864.5500 91.9890 -81433.8791 534.4926 0.0000 0.0000 24595.1205 -36943.2170 312.5580 -61538.3375 -36772.4830 311.5140 12.3647 46.8814 350045.5842 -0.6562 -0.3978 PRESSURE: 49148000 259.663 320.151 -125.684 320.151 -600.779 210.271 -125.684 210.271 -393.278 GPRESSURE: 49148000 142.088 444.591 -206.483 130.459 -522.445 81.1577 80.9118 328.838 -304.312 PRESSAVG: 49148000 -67.2534 21.1155 -82.1997 21.1155 88.8219 -13.4406 -82.1997 -13.4406 -11.9369 GPRESSAVG: 49148000 -69.5984 20.6688 -81.9457 22.9872 89.7213 -13.6835 -83.2976 -13.9621 -11.5556 TIMING: 49148000 CPU: 101434, 0.00982482/step Wall: 101434, 0.00982482/step, 2.32521 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49148000 1933.0370 10415.6272 6895.2431 83.1112 -81355.3564 498.3437 0.0000 0.0000 24558.8873 -36971.1070 312.0975 -61529.9942 -36793.9242 310.8775 -244.7982 -228.2231 351680.3257 3.2105 2.8557 LDB: ============= START OF LOAD BALANCING ============== 101437 LDB: ============== END OF LOAD BALANCING =============== 101437 LDB: =============== DONE WITH MIGRATION ================ 101437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101438 LDB: Largest compute 107 load 0.043790 is 13.2% of average load 0.331055 LDB: Average compute 0.012419 is 3.8% of average load 0.331055 LDB: TIME 101438 LOAD: AVG 0.331055 MAX 0.358291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101438 LOAD: AVG 0.331055 MAX 0.358291 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101438 LOAD: AVG 0.331055 MAX 0.34977 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101438 LDB: =============== DONE WITH MIGRATION ================ 101438 Info: useSync: 1 useProxySync: 0 PRESSURE: 49148500 -390.419 46.3413 -63.6937 46.3413 -81.563 26.4132 -63.6937 26.4132 -625.775 GPRESSURE: 49148500 -408.068 62.1004 -17.6629 71.3711 -75.595 -1.13213 -68.0311 -150.189 -535.343 PRESSAVG: 49148500 -42.5001 -75.6889 -54.2113 -75.6889 66.8714 -76.8133 -54.2113 -76.8133 -6.94503 GPRESSAVG: 49148500 -41.928 -73.7209 -55.182 -75.385 67.5862 -78.0177 -53.4976 -78.2905 -6.86822 TIMING: 49148500 CPU: 101439, 0.00981333/step Wall: 101439, 0.00981333/step, 2.32113 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49148500 1951.3728 10513.5301 6826.6192 96.3672 -81357.7375 456.0715 0.0000 0.0000 24163.2770 -37350.4997 307.0701 -61513.7767 -37169.7267 309.7544 -365.9192 -339.6689 350384.2178 5.8087 6.2633 PRESSURE: 49149000 -585.552 -177.455 -22.9658 -177.455 -711.381 -103.375 -22.9658 -103.375 -868.999 GPRESSURE: 49149000 -607.747 -272.53 -41.7749 -319.417 -657.481 -174.269 -157.373 -144.75 -880.077 PRESSAVG: 49149000 -73.9428 -42.1971 -2.04935 -42.1971 82.5889 18.173 -2.04935 18.173 -18.3412 GPRESSAVG: 49149000 -74.7538 -43.5831 -4.32349 -43.5463 81.7136 16.7892 -2.32673 16.5489 -18.0798 TIMING: 49149000 CPU: 101444, 0.00976754/step Wall: 101444, 0.00976754/step, 2.30894 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49149000 1891.1703 10426.7122 6825.8456 92.9545 -80934.9395 280.4235 0.0000 0.0000 24442.8804 -36974.9529 310.6233 -61417.8333 -36803.9124 309.1996 -721.9773 -715.1018 352009.8417 -3.2317 -3.7066 PRESSURE: 49149500 194.96 68.4653 -191.616 68.4653 -148.16 6.88509 -191.616 6.88509 359.829 GPRESSURE: 49149500 123.973 65.9414 -90.6753 100.729 -111.905 173.228 -253.917 -118.708 413.593 PRESSAVG: 49149500 -20.7529 -52.0241 -39.3729 -52.0241 44.4581 11.566 -39.3729 11.566 -18.2393 GPRESSAVG: 49149500 -23.3548 -51.4685 -37.9945 -51.006 44.2259 12.7947 -39.111 11.3499 -16.354 TIMING: 49149500 CPU: 101449, 0.00983151/step Wall: 101449, 0.00983151/step, 2.32269 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49149500 1904.4507 10259.8855 6868.3593 91.9367 -81296.4505 504.0819 0.0000 0.0000 24473.9853 -37193.7511 311.0186 -61667.7363 -37021.8077 309.9008 135.5430 141.8867 350616.2519 1.8220 1.5057 LDB: ============= START OF LOAD BALANCING ============== 101453 LDB: ============== END OF LOAD BALANCING =============== 101453 LDB: =============== DONE WITH MIGRATION ================ 101453 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101453 LDB: Largest compute 2605 load 0.044759 is 13.5% of average load 0.330773 LDB: Average compute 0.012435 is 3.8% of average load 0.330773 LDB: TIME 101453 LOAD: AVG 0.330773 MAX 0.356976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101453 LOAD: AVG 0.330773 MAX 0.356976 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101453 LOAD: AVG 0.330773 MAX 0.350382 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101453 LDB: =============== DONE WITH MIGRATION ================ 101453 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 -14.3206 48.9947 45.4787 48.9947 -395.641 308.51 45.4787 308.51 395.047 GPRESSURE: 49150000 191.002 53.9627 19.2241 166.559 -391.961 129.917 -190.679 287.427 267.834 PRESSAVG: 49150000 -72.0851 -9.5509 -36.2298 -9.5509 61.2205 35.492 -36.2298 35.492 -33.7481 GPRESSAVG: 49150000 -70.8421 -8.0348 -36.7369 -11.393 61.3886 35.2735 -38.2872 37.9524 -34.3127 TIMING: 49150000 CPU: 101454, 0.0098695/step Wall: 101454, 0.0098695/step, 2.3303 hours remaining, 3952.394531 MB of memory 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 1909.6279 10380.9754 6785.7987 93.3871 -81227.1532 733.7126 0.0000 0.0000 24232.2018 -37091.4496 307.9460 -61323.6514 -36906.7426 309.9327 -4.9713 22.2916 352513.0857 -14.8709 -14.5887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49150000 PRESSURE: 49150500 -52.7747 164.643 50.8243 164.643 203.849 -319.857 50.8243 -319.857 242.631 GPRESSURE: 49150500 -18.0761 1.28476 184.543 46.0157 317.363 -213.43 81.6543 -186.049 175.992 PRESSAVG: 49150500 -55.4376 -4.60439 -47.1519 -4.60439 46.6084 44.9908 -47.1519 44.9908 -23.9241 GPRESSAVG: 49150500 -56.9293 -6.37823 -47.0724 -4.68383 48.2079 45.0961 -45.3755 45.1453 -22.6971 TIMING: 49150500 CPU: 101459, 0.00977968/step Wall: 101459, 0.00977968/step, 2.30773 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49150500 1897.1958 10485.6739 6816.5909 90.3519 -81592.0208 775.5974 0.0000 0.0000 24312.5395 -37214.0714 308.9669 -61526.6109 -37044.9952 308.5636 131.2350 158.4264 350037.6394 -10.9178 -10.4728 PRESSURE: 49151000 78.4712 297.858 -40.3634 297.858 119.022 110.661 -40.3634 110.661 96.5047 GPRESSURE: 49151000 148.132 286.013 -66.0765 247.389 69.4464 116.992 -155.055 113.436 153.178 PRESSAVG: 49151000 16.6952 19.4992 -34.1333 19.4992 26.8384 32.0038 -34.1333 32.0038 17.0606 GPRESSAVG: 49151000 16.2597 18.0171 -33.8834 19.9345 26.4516 32.6965 -34.7436 31.0942 16.5915 TIMING: 49151000 CPU: 101464, 0.00973692/step Wall: 101464, 0.00973692/step, 2.29629 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49151000 1908.1971 10546.1346 6790.5739 95.6523 -81724.5735 740.4238 0.0000 0.0000 24583.9586 -37059.6333 312.4161 -61643.5919 -36878.1857 310.3976 97.9993 123.5854 350206.1433 20.1981 19.7676 LDB: ============= START OF LOAD BALANCING ============== 101469 LDB: ============== END OF LOAD BALANCING =============== 101469 LDB: =============== DONE WITH MIGRATION ================ 101469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101469 LDB: Largest compute 107 load 0.043191 is 13.1% of average load 0.328628 LDB: Average compute 0.012367 is 3.8% of average load 0.328628 LDB: TIME 101469 LOAD: AVG 0.328628 MAX 0.353223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101469 LOAD: AVG 0.328628 MAX 0.353223 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101469 LOAD: AVG 0.328628 MAX 0.346789 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101469 LDB: =============== DONE WITH MIGRATION ================ 101469 Info: useSync: 1 useProxySync: 0 PRESSURE: 49151500 196.89 256.305 -23.7292 256.305 193.754 -533.452 -23.7292 -533.452 3.47805 GPRESSURE: 49151500 321.325 198.352 -90.0877 -33.2641 248.074 -434.721 -164.448 -366.614 -112.883 PRESSAVG: 49151500 -87.2061 -7.49462 -25.5591 -7.49462 48.2157 32.3591 -25.5591 32.3591 33.9462 GPRESSAVG: 49151500 -85.7839 -6.42622 -26.2363 -9.83918 48.0097 32.8231 -27.8452 33.7102 33.3037 TIMING: 49151500 CPU: 101468, 0.0098043/step Wall: 101468, 0.00980429/step, 2.31082 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49151500 1894.7514 10356.5045 6848.4127 77.9148 -81216.5716 537.9669 0.0000 0.0000 24214.2377 -37286.7837 307.7177 -61501.0215 -37105.6249 309.6377 131.3741 152.1717 351375.6843 -1.6814 -1.4902 PRESSURE: 49152000 249.793 327.033 -28.473 327.033 155.729 289.424 -28.473 289.424 657.897 GPRESSURE: 49152000 298.414 284.433 156.238 253.983 191.402 214.009 -52.5251 92.1455 724.825 PRESSAVG: 49152000 -23.3372 10.3441 -8.58904 10.3441 38.8725 -8.44134 -8.58904 -8.44134 5.78379 GPRESSAVG: 49152000 -23.7798 9.15795 -9.05796 9.86243 40.1658 -8.18257 -9.09349 -9.99555 4.83175 TIMING: 49152000 CPU: 101473, 0.00977293/step Wall: 101473, 0.00977293/step, 2.30207 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49152000 1866.6623 10374.5795 6795.6462 88.2451 -81698.4503 927.3371 0.0000 0.0000 24589.8019 -37056.1782 312.4904 -61645.9801 -36872.5547 309.3314 354.4731 404.8804 351160.1355 7.1064 7.0726 PRESSURE: 49152500 199.904 -36.7949 209.922 -36.7949 365.051 -64.221 209.922 -64.221 244.901 GPRESSURE: 49152500 237.859 2.99428 319.441 -43.2717 283.315 -115.816 37.6806 -159.219 281.971 PRESSAVG: 49152500 12.5793 6.55235 0.704064 6.55235 57.9722 -14.2682 0.704064 -14.2682 -17.0146 GPRESSAVG: 49152500 14.8991 6.86406 1.50377 8.44141 57.3884 -12.2393 0.35449 -15.0404 -16.236 TIMING: 49152500 CPU: 101478, 0.00973201/step Wall: 101478, 0.00973201/step, 2.29108 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49152500 1844.3511 10563.1101 6844.3553 87.2784 -81709.6808 754.6927 0.0000 0.0000 24333.1187 -37282.7745 309.2284 -61615.8932 -37110.6684 310.4646 269.9521 267.7152 349481.8259 17.8457 18.6838 LDB: ============= START OF LOAD BALANCING ============== 101484 LDB: ============== END OF LOAD BALANCING =============== 101484 LDB: =============== DONE WITH MIGRATION ================ 101484 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101485 LDB: Largest compute 2605 load 0.047090 is 14.3% of average load 0.330114 LDB: Average compute 0.012414 is 3.8% of average load 0.330114 LDB: TIME 101485 LOAD: AVG 0.330114 MAX 0.357654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101485 LOAD: AVG 0.330114 MAX 0.357654 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101485 LOAD: AVG 0.330114 MAX 0.349485 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101485 LDB: =============== DONE WITH MIGRATION ================ 101485 Info: useSync: 1 useProxySync: 0 PRESSURE: 49153000 -214.238 -34.2203 -24.5989 -34.2203 -463.735 354.823 -24.5989 354.823 36.2421 GPRESSURE: 49153000 -284.124 -50.0985 -111.279 193.781 -183.658 396.366 85.6056 359.011 -129.052 PRESSAVG: 49153000 -22.2445 39.8156 -61.5575 39.8156 13.9866 -60.3851 -61.5575 -60.3851 56.4927 GPRESSAVG: 49153000 -23.3012 39.3019 -62.1046 38.4561 13.4252 -61.0596 -61.8859 -57.7668 56.691 TIMING: 49153000 CPU: 101483, 0.009861/step Wall: 101483, 0.009861/step, 2.32007 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49153000 1939.3263 10567.6030 6821.6391 80.4829 -81611.3784 610.1107 0.0000 0.0000 24418.8776 -37173.3388 310.3183 -61592.2165 -37004.4765 309.5831 -213.9102 -198.9447 350354.8838 16.0783 15.6050 PRESSURE: 49153500 -114.558 11.5914 -538.536 11.5914 -32.7458 193.969 -538.536 193.969 615.951 GPRESSURE: 49153500 -82.4425 57.6253 -521.333 -129.867 -160.23 308.793 -487.172 231.891 703.889 PRESSAVG: 49153500 -27.7682 15.7555 -31.0515 15.7555 6.1651 57.1066 -31.0515 57.1066 -12.966 GPRESSAVG: 49153500 -27.6472 16.505 -30.8674 17.1352 4.22762 59.5992 -30.4525 54.6417 -10.6868 TIMING: 49153500 CPU: 101488, 0.00976877/step Wall: 101488, 0.00976877/step, 2.29702 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49153500 1808.0170 10557.8813 6860.9556 93.6164 -81335.7154 596.9017 0.0000 0.0000 24586.1554 -36832.1881 312.4441 -61418.3435 -36648.8468 310.8998 156.2158 153.7386 350142.5760 -11.5230 -11.3688 PRESSURE: 49154000 -276.056 -92.2782 384.992 -92.2782 308.65 141.728 384.992 141.728 99.7192 GPRESSURE: 49154000 -289.897 -152.059 320.926 -20.823 261.619 77.4644 67.2693 -48.0326 205.14 PRESSAVG: 49154000 -38.3349 88.2054 -11.865 88.2054 -2.98608 48.1263 -11.865 48.1263 19.9055 GPRESSAVG: 49154000 -38.383 90.1266 -11.8434 89.0946 -1.5567 45.4803 -12.0553 50.5614 18.6822 TIMING: 49154000 CPU: 101493, 0.00973776/step Wall: 101493, 0.00973775/step, 2.28837 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49154000 1939.1308 10512.1269 6849.0501 93.6395 -81282.7932 517.5648 0.0000 0.0000 24535.3812 -36835.9001 311.7988 -61371.2812 -36653.1569 312.3678 44.1042 58.9542 350279.7284 -7.1385 -7.0858 PRESSURE: 49154500 -2.25171 90.4978 -27.5881 90.4978 198.23 137.408 -27.5881 137.408 33.9188 GPRESSURE: 49154500 -98.2302 246.633 -144.048 17.8458 171.385 88.3373 105.492 219.292 172.243 PRESSAVG: 49154500 6.86816 22.2124 -27.0443 22.2124 -5.93727 47.0773 -27.0443 47.0773 13.0204 GPRESSAVG: 49154500 7.87687 18.9173 -26.5759 20.6175 -6.68104 47.4405 -26.1432 48.1994 13.4975 TIMING: 49154500 CPU: 101498, 0.00967136/step Wall: 101498, 0.00967136/step, 2.27143 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49154500 1891.4452 10388.1795 6858.0050 76.1792 -81326.8017 525.9499 0.0000 0.0000 24724.5119 -36862.5310 314.2023 -61587.0428 -36682.5643 311.2042 76.6324 81.7993 351789.9517 4.6504 4.8978 LDB: ============= START OF LOAD BALANCING ============== 101500 LDB: ============== END OF LOAD BALANCING =============== 101500 LDB: =============== DONE WITH MIGRATION ================ 101500 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101500 LDB: Largest compute 95 load 0.043403 is 13.2% of average load 0.329083 LDB: Average compute 0.012410 is 3.8% of average load 0.329083 LDB: TIME 101500 LOAD: AVG 0.329083 MAX 0.359402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101500 LOAD: AVG 0.329083 MAX 0.359402 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101500 LOAD: AVG 0.329083 MAX 0.348485 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101500 LDB: =============== DONE WITH MIGRATION ================ 101500 Info: useSync: 1 useProxySync: 0 PRESSURE: 49155000 225.966 16.97 -41.4434 16.97 -168.021 -172.878 -41.4434 -172.878 259.968 GPRESSURE: 49155000 339.584 159.332 -172.276 -14.1895 -18.5116 -156.304 73.9083 -368.74 24.6257 PRESSAVG: 49155000 -14.5269 12.1815 15.4209 12.1815 30.0017 2.95949 15.4209 2.95949 41.9239 GPRESSAVG: 49155000 -12.2302 11.4375 16.6252 13.0846 30.4641 3.7282 13.691 1.97652 40.4791 TIMING: 49155000 CPU: 101503, 0.00979243/step Wall: 101503, 0.00979244/step, 2.2985 hours remaining, 3952.394531 MB of memory 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 1972.6079 10522.7351 6816.1072 72.7170 -81552.1338 769.8347 0.0000 0.0000 24342.6408 -37055.4911 309.3494 -61398.1319 -36876.8974 311.6214 105.9709 115.2328 349720.9398 19.1329 19.5710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49155000 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: 49155500 -336.948 59.1885 109.228 59.1885 405.614 -118.659 109.228 -118.659 339.869 GPRESSURE: 49155500 -51.056 -42.3874 44.0802 112.866 248.638 -133.739 212.366 14.8624 233.391 PRESSAVG: 49155500 -62.8713 -6.66797 -11.6249 -6.66797 53.8567 7.00091 -11.6249 7.00091 -14.3062 GPRESSAVG: 49155500 -62.0469 -4.21866 -10.7963 -7.09737 53.66 6.80669 -11.1472 7.10384 -13.543 TIMING: 49155500 CPU: 101507, 0.00975771/step Wall: 101507, 0.00975771/step, 2.289 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49155500 1895.0695 10534.2123 6821.6701 99.4967 -81516.0339 508.6091 0.0000 0.0000 24585.5367 -37071.4395 312.4362 -61656.9762 -36879.8659 310.8455 136.1784 143.6576 348989.0866 -7.7736 -7.3100 PRESSURE: 49156000 279.606 32.0871 -179.791 32.0871 94.3284 -161.085 -179.791 -161.085 373.511 GPRESSURE: 49156000 188.424 235.525 -335.103 -5.19297 280.062 -120.412 -123.745 -177.7 268.058 PRESSAVG: 49156000 -78.6398 29.8764 39.2063 29.8764 28.6132 63.6829 39.2063 63.6829 -13.3484 GPRESSAVG: 49156000 -79.4248 31.154 37.9911 29.8254 28.7908 63.7365 40.3049 63.3186 -12.5313 TIMING: 49156000 CPU: 101512, 0.00970735/step Wall: 101512, 0.00970735/step, 2.27583 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49156000 1895.0075 10441.3032 6838.4815 99.7500 -81281.5480 549.3684 0.0000 0.0000 24317.8972 -37139.7403 309.0350 -61457.6375 -36963.8471 310.5866 249.1485 245.5144 350013.7792 -21.1250 -21.0551 LDB: ============= START OF LOAD BALANCING ============== 101516 LDB: ============== END OF LOAD BALANCING =============== 101516 LDB: =============== DONE WITH MIGRATION ================ 101516 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101516 LDB: Largest compute 2601 load 0.042580 is 12.9% of average load 0.330308 LDB: Average compute 0.012473 is 3.8% of average load 0.330308 LDB: TIME 101516 LOAD: AVG 0.330308 MAX 0.357704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101516 LOAD: AVG 0.330308 MAX 0.357704 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101516 LOAD: AVG 0.330308 MAX 0.349611 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101516 LDB: =============== DONE WITH MIGRATION ================ 101516 Info: useSync: 1 useProxySync: 0 PRESSURE: 49156500 -373.527 278.378 -8.44943 278.378 -98.6792 228.379 -8.44943 228.379 -69.3891 GPRESSURE: 49156500 -410.078 382.942 84.1153 192.797 -44.1026 189.987 44.5991 97.3723 -10.5805 PRESSAVG: 49156500 -80.7957 25.4076 59.7989 25.4076 16.0428 65.4326 59.7989 65.4326 -19.449 GPRESSAVG: 49156500 -81.7832 22.7773 60.0673 26.0228 16.798 66.1181 59.321 65.0936 -20.5858 TIMING: 49156500 CPU: 101517, 0.00973848/step Wall: 101517, 0.00973848/step, 2.28178 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49156500 1823.2752 10391.2717 6780.1577 95.3102 -81264.7159 469.6495 0.0000 0.0000 24501.4986 -37203.5530 311.3682 -61705.0516 -37016.7029 310.3610 -180.5316 -154.9202 349576.1371 -28.0673 -28.5237 PRESSURE: 49157000 -53.8507 198.045 -109.581 198.045 -449.143 -79.4943 -109.581 -79.4943 77.7131 GPRESSURE: 49157000 -136.879 382.486 -145.139 71.9405 -305.537 -46.0374 -236.138 -116.004 98.7924 PRESSAVG: 49157000 -4.83418 -66.5023 6.42466 -66.5023 9.98342 1.84421 6.42466 1.84421 -1.83023 GPRESSAVG: 49157000 -5.95688 -68.6192 7.84541 -67.1389 12.1229 2.56561 7.41162 1.56266 -0.0529708 TIMING: 49157000 CPU: 101522, 0.0096819/step Wall: 101522, 0.0096819/step, 2.26718 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49157000 1890.6849 10464.6849 6799.1435 98.2069 -81522.8725 570.7570 0.0000 0.0000 24389.8211 -37309.5742 309.9490 -61699.3953 -37138.3260 309.4094 -141.7601 -114.5412 350392.7591 1.1063 2.0377 PRESSURE: 49157500 -266.278 -44.587 -346.788 -44.587 269.865 -129.709 -346.788 -129.709 205.748 GPRESSURE: 49157500 -201.147 -165.541 -255.071 -5.80342 198.292 35.3894 -233.698 -56.1591 226.429 PRESSAVG: 49157500 -5.09526 13.9131 -25.6936 13.9131 23.7103 10.7898 -25.6936 10.7898 5.00705 GPRESSAVG: 49157500 -5.57507 15.3881 -25.6333 15.4668 23.4796 11.2373 -24.893 11.4921 4.57907 TIMING: 49157500 CPU: 101527, 0.00968885/step Wall: 101527, 0.00968885/step, 2.26746 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49157500 1911.3473 10501.7349 6832.2089 98.4907 -81624.2605 634.2077 0.0000 0.0000 24311.0952 -37335.1757 308.9486 -61646.2709 -37160.6161 309.4537 69.7786 74.5245 349001.1261 7.8740 7.4945 LDB: ============= START OF LOAD BALANCING ============== 101531 LDB: ============== END OF LOAD BALANCING =============== 101531 LDB: =============== DONE WITH MIGRATION ================ 101531 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101531 LDB: Largest compute 143 load 0.043758 is 13.3% of average load 0.329182 LDB: Average compute 0.012432 is 3.8% of average load 0.329182 LDB: TIME 101531 LOAD: AVG 0.329182 MAX 0.350715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101531 LOAD: AVG 0.329182 MAX 0.350715 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101531 LOAD: AVG 0.329182 MAX 0.348502 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101531 LDB: =============== DONE WITH MIGRATION ================ 101531 Info: useSync: 1 useProxySync: 0 PRESSURE: 49158000 -543.906 154.81 610.801 154.81 -378.477 -105.388 610.801 -105.388 -382.14 GPRESSURE: 49158000 -605.935 146.459 410.055 72.6502 -296.017 -142.455 774.765 -58.3185 -349.332 PRESSAVG: 49158000 -4.55662 8.85858 24.6907 8.85858 35.7487 -24.6864 24.6907 -24.6864 -14.302 GPRESSAVG: 49158000 -4.09442 8.101 24.8048 6.97521 33.4225 -25.6082 25.2276 -25.7854 -12.1015 TIMING: 49158000 CPU: 101532, 0.00976171/step Wall: 101532, 0.00976171/step, 2.28316 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49158000 1890.4786 10663.6518 6888.8220 84.8279 -81758.3593 679.2492 0.0000 0.0000 24516.6228 -37034.7070 311.5604 -61551.3299 -36858.5099 310.1315 -434.8412 -417.0948 350966.6832 5.6300 5.7422 PRESSURE: 49158500 -158.172 117.458 -303.721 117.458 252.177 -270.537 -303.721 -270.537 321.506 GPRESSURE: 49158500 28.4216 182.301 -278.682 251.619 173.4 -189.777 -181.937 -274.173 255.012 PRESSAVG: 49158500 -16.2545 43.8421 0.783755 43.8421 9.23962 14.9045 0.783755 14.9045 -51.5725 GPRESSAVG: 49158500 -16.4681 45.0987 2.34384 42.8303 8.13647 16.1152 0.392863 15.3273 -52.6472 TIMING: 49158500 CPU: 101537, 0.00970546/step Wall: 101537, 0.00970545/step, 2.26865 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49158500 1946.6542 10423.3297 6855.7568 95.8283 -81500.7874 578.4805 0.0000 0.0000 24334.9347 -37265.8032 309.2515 -61600.7379 -37091.8996 309.8004 138.5034 152.2779 349754.7055 -19.5291 -20.3263 PRESSURE: 49159000 103.59 -311.471 6.68029 -311.471 5.06391 9.54882 6.68029 9.54882 -17.4319 GPRESSURE: 49159000 212.039 -320.741 52.8424 -334.368 5.3729 21.7843 -43.0755 84.0628 -116.165 PRESSAVG: 49159000 13.7269 -8.97639 -18.7115 -8.97639 10.1272 42.4457 -18.7115 42.4457 12.8718 GPRESSAVG: 49159000 14.1581 -8.03257 -17.8964 -9.74462 10.8631 43.0973 -18.6641 42.3129 13.4769 TIMING: 49159000 CPU: 101541, 0.00969991/step Wall: 101541, 0.00969991/step, 2.26601 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49159000 1888.1006 10481.3929 6801.8122 94.5709 -81578.9348 638.3570 0.0000 0.0000 24316.1447 -37358.5566 309.0127 -61674.7013 -37180.6403 309.6691 30.4074 33.7490 348550.3831 12.2420 12.8327 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 ============== 101547 LDB: Largest compute 2613 load 0.043309 is 13.1% of average load 0.329704 LDB: Average compute 0.012412 is 3.8% of average load 0.329704 LDB: TIME 101547 LOAD: AVG 0.329704 MAX 0.356323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101547 LOAD: AVG 0.329704 MAX 0.356323 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101547 LOAD: AVG 0.329704 MAX 0.349031 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101547 LDB: =============== DONE WITH MIGRATION ================ 101547 Info: useSync: 1 useProxySync: 0 PRESSURE: 49159500 -256.647 -69.7135 -79.7891 -69.7135 88.5375 12.9512 -79.7891 12.9512 -577.05 GPRESSURE: 49159500 -149.029 -149.921 47.6543 172.719 68.3135 -40.9786 97.3153 98.2707 -564.615 PRESSAVG: 49159500 -47.9585 34.077 9.88293 34.077 43.1928 23.8659 9.88293 23.8659 -14.7035 GPRESSAVG: 49159500 -47.6591 33.3627 8.93508 33.4194 43.9619 24.4072 7.83463 23.0153 -16.1562 TIMING: 49159500 CPU: 101546, 0.00978787/step Wall: 101546, 0.00978787/step, 2.2852 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49159500 1914.9197 10443.1603 6844.3229 95.7040 -81340.2384 442.5390 0.0000 0.0000 24223.1526 -37376.4399 307.8310 -61599.5925 -37201.6314 308.6578 -248.3864 -215.1102 348610.5228 -6.4898 -6.6178 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 -1164.31 -18.7139 151.704 -18.7139 -754.96 -101.809 151.704 -101.809 -92.9708 GPRESSURE: 49160000 -1158.4 -154.562 123.16 27.8661 -516.921 -14.3606 69.0037 -16.1594 -199.857 PRESSAVG: 49160000 -50.4947 -27.4049 18.0074 -27.4049 56.3934 -34.1925 18.0074 -34.1925 26.7455 GPRESSAVG: 49160000 -49.3857 -27.1756 15.7787 -26.9911 56.9168 -33.3315 17.1385 -34.6346 27.1998 TIMING: 49160000 CPU: 101551, 0.00981659/step Wall: 101551, 0.00981659/step, 2.29054 hours remaining, 3952.394531 MB of memory 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 1900.4591 10446.9779 6829.0801 94.4673 -81178.4594 302.5745 0.0000 0.0000 24157.1009 -37447.7995 306.9916 -61604.9004 -37268.4804 308.8994 -670.7459 -625.0600 349355.0761 10.8814 11.5769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49160000 PRESSURE: 49160500 -85.7265 44.6941 -218.61 44.6941 141.015 310.337 -218.61 310.337 -112.208 GPRESSURE: 49160500 -196.528 69.2238 -201.987 129.083 224.817 305.858 -204.327 105.818 -70.9748 PRESSAVG: 49160500 -29.0946 -47.5134 -10.9919 -47.5134 50.8728 -8.63498 -10.9919 -8.63498 44.2387 GPRESSAVG: 49160500 -29.6701 -48.2267 -11.5563 -47.4835 50.8224 -7.34997 -11.1013 -6.28453 43.771 TIMING: 49160500 CPU: 101556, 0.00977802/step Wall: 101556, 0.00977802/step, 2.28018 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49160500 1881.6560 10561.5892 6799.8805 86.0667 -81669.6632 594.8168 0.0000 0.0000 24493.8398 -37251.8141 311.2709 -61745.6539 -37083.9638 309.8272 -18.9731 -14.2284 350161.9472 22.0056 21.6411 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 2514 load 0.044707 is 13.6% of average load 0.329820 LDB: Average compute 0.012447 is 3.8% of average load 0.329820 LDB: TIME 101563 LOAD: AVG 0.32982 MAX 0.353889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101563 LOAD: AVG 0.32982 MAX 0.353889 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101563 LOAD: AVG 0.32982 MAX 0.349309 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101563 LDB: =============== DONE WITH MIGRATION ================ 101563 Info: useSync: 1 useProxySync: 0 PRESSURE: 49161000 86.4691 -110.518 -34.2385 -110.518 -531.021 287.471 -34.2385 287.471 -69.8404 GPRESSURE: 49161000 -24.6324 -45.6453 -160.505 106.238 -348.32 301.43 -177.908 351.235 -123.057 PRESSAVG: 49161000 -10.7416 -27.934 -45.3499 -27.934 -31.2542 -2.15658 -45.3499 -2.15658 -8.70795 GPRESSAVG: 49161000 -10.9798 -29.3192 -46.3591 -27.347 -30.5403 -3.14191 -47.0991 -1.23612 -8.57775 TIMING: 49161000 CPU: 101561, 0.00974918/step Wall: 101561, 0.00974918/step, 2.2721 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49161000 1865.8275 10491.2822 6822.5028 88.5009 -81266.0294 368.2721 0.0000 0.0000 24295.1392 -37334.5047 308.7458 -61629.6439 -37147.9409 308.3693 -171.4640 -165.3365 350943.8459 -16.9013 -16.6993 PRESSURE: 49161500 -214.323 15.5785 -12.9823 15.5785 310.003 201.989 -12.9823 201.989 -28.3319 GPRESSURE: 49161500 -102.724 -193.45 -215.08 201.588 247.996 266.94 272.517 29.9058 -72.6059 PRESSAVG: 49161500 -80.0139 -25.8788 80.2469 -25.8788 50.353 68.9706 80.2469 68.9706 13.8729 GPRESSAVG: 49161500 -79.9673 -23.7669 81.3635 -28.06 50.7775 66.6513 81.6055 67.079 13.2293 TIMING: 49161500 CPU: 101566, 0.00970028/step Wall: 101566, 0.00970027/step, 2.25936 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49161500 1905.1995 10397.1860 6875.5282 84.7832 -81791.6691 851.7344 0.0000 0.0000 24284.6831 -37392.5546 308.6129 -61677.2377 -37205.3557 310.5005 22.4494 24.2221 350704.9672 -5.2627 -5.3201 PRESSURE: 49162000 -546.383 -127.483 -453.609 -127.483 311.058 254.466 -453.609 254.466 -533.494 GPRESSURE: 49162000 -348.602 -114.483 -458.57 -144.989 74.5775 268.111 -277.033 106.213 -461.366 PRESSAVG: 49162000 18.4565 -39.1528 32.8825 -39.1528 22.4549 7.28931 32.8825 7.28931 2.90587 GPRESSAVG: 49162000 21.1773 -39.5423 32.8556 -37.0485 22.5395 7.77489 32.1025 8.67658 1.64083 TIMING: 49162000 CPU: 101571, 0.00966079/step Wall: 101571, 0.0096608/step, 2.24882 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49162000 1933.7895 10541.0644 6880.1594 93.3983 -81455.7201 525.7466 0.0000 0.0000 24327.7472 -37153.8148 309.1602 -61481.5620 -36991.4616 309.5713 -256.2730 -245.1301 351625.6209 14.6058 15.1192 PRESSURE: 49162500 -464.363 -89.1498 57.6026 -89.1498 15.3835 479.958 57.6026 479.958 -12.0362 GPRESSURE: 49162500 -308.187 -114.727 158.581 -43.5824 -8.15375 261.764 26.5808 356.526 -97.4299 PRESSAVG: 49162500 18.0127 -26.9542 3.27859 -26.9542 14.9601 32.7171 3.27859 32.7171 -6.43356 GPRESSAVG: 49162500 16.3045 -26.9052 1.93153 -24.8854 14.2873 34.0677 2.44697 31.0004 -4.58185 TIMING: 49162500 CPU: 101576, 0.00968733/step Wall: 101576, 0.00968733/step, 2.25365 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49162500 1969.0866 10507.5873 6921.1359 101.5500 -81582.1425 742.6748 0.0000 0.0000 24455.6848 -36884.4231 310.7860 -61340.1079 -36715.1638 310.3421 -153.6720 -137.9235 349470.5729 8.8464 8.6700 LDB: ============= START OF LOAD BALANCING ============== 101578 LDB: ============== END OF LOAD BALANCING =============== 101578 LDB: =============== DONE WITH MIGRATION ================ 101578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101578 LDB: Largest compute 95 load 0.045125 is 13.6% of average load 0.331427 LDB: Average compute 0.012469 is 3.8% of average load 0.331427 LDB: TIME 101578 LOAD: AVG 0.331427 MAX 0.358286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101578 LOAD: AVG 0.331427 MAX 0.358286 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101578 LOAD: AVG 0.331427 MAX 0.350991 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101578 LDB: =============== DONE WITH MIGRATION ================ 101578 Info: useSync: 1 useProxySync: 0 PRESSURE: 49163000 -220.795 231.131 -56.9477 231.131 39.3508 -23.7999 -56.9477 -23.7999 -250.136 GPRESSURE: 49163000 -146.061 224.108 41.3606 217.656 48.0713 54.818 -99.7036 133.485 -263.66 PRESSAVG: 49163000 21.928 36.3823 43.3027 36.3823 -14.9968 8.39703 43.3027 8.39703 -15.9379 GPRESSAVG: 49163000 22.983 36.7365 43.5767 35.2067 -15.0564 6.50035 44.0698 8.74369 -15.7246 TIMING: 49163000 CPU: 101580, 0.00973807/step Wall: 101580, 0.00973807/step, 2.2641 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49163000 1869.8054 10543.4337 6853.3098 84.1602 -81383.3050 626.6454 0.0000 0.0000 24590.2973 -36815.6533 312.4967 -61405.9506 -36644.3195 311.6192 -143.8602 -120.5498 350459.9898 -3.0022 -2.5993 PRESSURE: 49163500 147.366 -160.956 -8.81089 -160.956 615.955 -100.078 -8.81089 -100.078 -331.048 GPRESSURE: 49163500 156.838 -173.746 -142.456 -137.697 579.356 -196.704 139.095 -122.661 -277.771 PRESSAVG: 49163500 2.96205 6.57762 21.3252 6.57762 50.4328 -43.3705 21.3252 -43.3705 -14.2233 GPRESSAVG: 49163500 1.24434 7.70297 22.41 7.4749 50.3405 -44.308 20.6689 -43.3691 -12.7941 TIMING: 49163500 CPU: 101585, 0.00971235/step Wall: 101585, 0.00971235/step, 2.25677 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49163500 1952.1812 10400.8416 6815.7262 102.3662 -81391.9715 708.0872 0.0000 0.0000 24494.9418 -36917.8274 311.2849 -61412.7692 -36738.3347 311.4310 144.0910 152.8080 350910.1604 13.0572 12.9302 PRESSURE: 49164000 179.151 -171.843 58.2524 -171.843 -107.335 -174.003 58.2524 -174.003 61.3278 GPRESSURE: 49164000 161.418 -219.957 96.443 -192.306 -34.1039 -152.784 -77.278 -149.526 15.0405 PRESSAVG: 49164000 73.0739 -54.5185 9.99481 -54.5185 -57.7972 -21.1032 9.99481 -21.1032 27.0835 GPRESSAVG: 49164000 74.7717 -55.8088 11.6759 -51.9283 -58.8623 -20.3787 9.16639 -20.6746 27.0869 TIMING: 49164000 CPU: 101590, 0.00970529/step Wall: 101590, 0.00970529/step, 2.25378 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49164000 1885.6591 10429.2349 6880.2155 104.9308 -81205.5068 466.7041 0.0000 0.0000 24492.6225 -36946.1399 311.2554 -61438.7624 -36762.5743 311.3549 44.3811 47.4516 350936.9102 14.1201 14.3321 LDB: ============= START OF LOAD BALANCING ============== 101593 LDB: ============== END OF LOAD BALANCING =============== 101593 LDB: =============== DONE WITH MIGRATION ================ 101593 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101594 LDB: Largest compute 2605 load 0.047207 is 14.3% of average load 0.329832 LDB: Average compute 0.012429 is 3.8% of average load 0.329832 LDB: TIME 101594 LOAD: AVG 0.329832 MAX 0.352061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101594 LOAD: AVG 0.329832 MAX 0.352061 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101594 LOAD: AVG 0.329832 MAX 0.349331 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101594 LDB: =============== DONE WITH MIGRATION ================ 101594 Info: useSync: 1 useProxySync: 0 PRESSURE: 49164500 204.741 23.0207 88.6634 23.0207 -477.037 -246.519 88.6634 -246.519 137.939 GPRESSURE: 49164500 148.899 -12.0634 41.4282 184.294 -389.599 -276.878 81.3402 -162.093 138.911 PRESSAVG: 49164500 -33.4188 -28.4559 -2.1062 -28.4559 -23.0262 -34.7883 -2.1062 -34.7883 -16.1393 GPRESSAVG: 49164500 -33.7496 -28.5443 -2.22402 -30.3338 -23.5948 -35.3213 -1.35572 -33.3169 -16.1127 TIMING: 49164500 CPU: 101595, 0.00976957/step Wall: 101595, 0.00976957/step, 2.26735 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49164500 1986.3706 10531.4936 6834.7144 95.1617 -81315.9004 532.0362 0.0000 0.0000 24252.1172 -37084.0068 308.1991 -61336.1240 -36920.4545 310.3063 -44.7859 -33.9293 350637.5086 -24.1948 -24.4857 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 -491.538 266.129 -137.546 266.129 -285.776 62.8422 -137.546 62.8422 140.065 GPRESSURE: 49165000 -308.88 -42.1601 -181.928 179.265 -335.949 41.6576 -34.1997 197.184 67.0799 PRESSAVG: 49165000 -8.3379 -31.1921 -6.95828 -31.1921 35.4715 -32.8531 -6.95828 -32.8531 22.1492 GPRESSAVG: 49165000 -8.31069 -30.7497 -7.58356 -30.4739 36.224 -30.4957 -6.76148 -33.9026 22.4836 TIMING: 49165000 CPU: 101600, 0.0097783/step Wall: 101600, 0.0097783/step, 2.26802 hours remaining, 3952.394531 MB of memory 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 1929.1092 10413.1770 6872.2723 84.7421 -81272.2302 443.8543 0.0000 0.0000 24702.5564 -36826.5190 313.9233 -61529.0754 -36652.7100 311.1861 -212.4160 -192.5831 351025.8395 16.4276 16.7990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49165000 PRESSURE: 49165500 -64.3578 100.125 -35.5642 100.125 -439.613 55.1652 -35.5642 55.1652 3.98322 GPRESSURE: 49165500 -29.6311 219.59 -189.729 66.6027 -410.886 100.169 64.4624 -134.034 -52.6081 PRESSAVG: 49165500 -30.4246 -35.2303 8.69945 -35.2303 6.71605 6.59295 8.69945 6.59295 47.979 GPRESSAVG: 49165500 -29.6659 -33.931 9.77573 -35.6714 5.73491 6.13821 8.72425 6.72045 48.5899 TIMING: 49165500 CPU: 101605, 0.00977744/step Wall: 101605, 0.00977744/step, 2.26646 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49165500 1928.5851 10482.3541 6861.7542 84.9604 -81318.8124 543.2037 0.0000 0.0000 24395.8559 -37022.0991 310.0257 -61417.9550 -36855.7013 311.5548 -166.6625 -164.3752 350715.2763 8.0902 8.2197 LDB: ============= START OF LOAD BALANCING ============== 101609 LDB: ============== END OF LOAD BALANCING =============== 101609 LDB: =============== DONE WITH MIGRATION ================ 101609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101609 LDB: Largest compute 2619 load 0.043847 is 13.2% of average load 0.331061 LDB: Average compute 0.012443 is 3.8% of average load 0.331061 LDB: TIME 101609 LOAD: AVG 0.331061 MAX 0.359139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101609 LOAD: AVG 0.331061 MAX 0.359139 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101609 LOAD: AVG 0.331061 MAX 0.350484 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101609 LDB: =============== DONE WITH MIGRATION ================ 101609 Info: useSync: 1 useProxySync: 0 PRESSURE: 49166000 -3.62944 -181.009 33.0837 -181.009 377.873 -61.8766 33.0837 -61.8766 -299.074 GPRESSURE: 49166000 132.15 -225.347 99.1772 -256.765 387.83 18.6773 -60.0283 11.6057 -385.174 PRESSAVG: 49166000 0.513528 -4.3551 -54.8344 -4.3551 51.3326 -3.82528 -54.8344 -3.82528 -13.0998 GPRESSAVG: 49166000 1.86885 -6.34362 -55.4551 -4.54414 52.7013 -3.79915 -54.3861 -2.85511 -12.7548 TIMING: 49166000 CPU: 101610, 0.009714/step Wall: 101610, 0.00971401/step, 2.25041 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49166000 1888.3456 10320.2256 6810.1096 94.4678 -81332.1073 427.2429 0.0000 0.0000 24583.2501 -37208.4658 312.4071 -61791.7159 -37023.7997 310.9088 25.0566 44.9353 349073.5520 12.9155 13.9385 PRESSURE: 49166500 179.323 83.2452 -83.8372 83.2452 -206.567 -193.952 -83.8372 -193.952 206.369 GPRESSURE: 49166500 111.178 98.1307 2.17689 -75.2565 -27.3603 -102.319 -173 -176.415 173.203 PRESSAVG: 49166500 -22.8611 -87.8796 4.38598 -87.8796 -1.87905 9.03841 4.38598 9.03841 15.7558 GPRESSAVG: 49166500 -23.3045 -88.6586 3.54982 -88.6716 -1.45536 8.01049 3.3399 9.77753 15.141 TIMING: 49166500 CPU: 101615, 0.00969908/step Wall: 101615, 0.00969908/step, 2.24561 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49166500 1912.5806 10441.1735 6824.9669 83.0277 -81629.2321 786.5568 0.0000 0.0000 24424.7557 -37156.1708 310.3930 -61580.9265 -36972.2223 310.0850 59.7082 85.6735 349713.5040 -2.9948 -3.2063 PRESSURE: 49167000 359.712 26.4554 310.706 26.4554 -443.735 -84.2904 310.706 -84.2904 -109.238 GPRESSURE: 49167000 224.21 -120.778 144.523 -52.9593 -280.703 -17.5357 324.011 -57.9304 -46.6026 PRESSAVG: 49167000 -7.4141 -24.2027 -59.4654 -24.2027 9.15375 12.4159 -59.4654 12.4159 -32.6347 GPRESSAVG: 49167000 -8.60324 -24.5511 -58.9766 -23.9232 7.73625 12.8484 -59.0128 13.881 -32.1537 TIMING: 49167000 CPU: 101619, 0.00970975/step Wall: 101619, 0.00970975/step, 2.24673 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49167000 1905.1658 10349.7613 6851.7327 92.1315 -81766.4174 733.2845 0.0000 0.0000 24508.8371 -37325.5046 311.4615 -61834.3416 -37152.9729 309.7029 -64.4202 -34.3655 349365.0827 -10.2984 -11.0069 LDB: ============= START OF LOAD BALANCING ============== 101624 LDB: ============== END OF LOAD BALANCING =============== 101624 LDB: =============== DONE WITH MIGRATION ================ 101624 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101625 LDB: Largest compute 95 load 0.043401 is 13.1% of average load 0.332572 LDB: Average compute 0.012429 is 3.7% of average load 0.332572 LDB: TIME 101625 LOAD: AVG 0.332572 MAX 0.361268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101625 LOAD: AVG 0.332572 MAX 0.361268 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101625 LOAD: AVG 0.332572 MAX 0.352339 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101625 LDB: =============== DONE WITH MIGRATION ================ 101625 Info: useSync: 1 useProxySync: 0 PRESSURE: 49167500 -54.3799 35.5144 -53.8555 35.5144 -80.6527 -2.84529 -53.8555 -2.84529 147.654 GPRESSURE: 49167500 -108.193 -11.832 -97.0539 100.851 82.4974 27.5413 49.6836 19.6276 111.731 PRESSAVG: 49167500 -44.0564 -1.88796 -21.1896 -1.88796 31.3954 -42.8534 -21.1896 -42.8534 32.81 GPRESSAVG: 49167500 -41.8966 0.836167 -21.1201 -1.34203 32.0954 -41.4527 -22.9565 -45.4721 31.4136 TIMING: 49167500 CPU: 101624, 0.00972289/step Wall: 101624, 0.00972289/step, 2.24842 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49167500 1909.8835 10440.4452 6770.3581 95.6400 -81344.1733 547.4750 0.0000 0.0000 24497.3278 -37083.0437 311.3152 -61580.3716 -36901.4909 310.0791 4.2072 28.6785 350941.5119 6.7163 7.2041 PRESSURE: 49168000 96.9895 191.806 331.884 191.806 946.915 -31.2201 331.884 -31.2201 507.596 GPRESSURE: 49168000 246.397 219.685 225.215 20.7808 865.882 -81.2752 227.871 69.461 501.344 PRESSAVG: 49168000 -96.4982 -63.1529 20.6607 -63.1529 69.606 21.2147 20.6607 21.2147 43.5981 GPRESSAVG: 49168000 -95.0445 -64.5669 20.5231 -63.0517 69.7447 21.8372 20.7372 23.6682 43.8739 TIMING: 49168000 CPU: 101629, 0.00971878/step Wall: 101629, 0.00971878/step, 2.24612 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49168000 1857.9069 10417.9561 6835.2150 92.6372 -81343.5928 703.5823 0.0000 0.0000 24412.5317 -37023.7636 310.2376 -61436.2954 -36860.3153 311.2151 517.1668 537.8747 350449.1547 5.5686 6.1914 PRESSURE: 49168500 -348.293 438.343 -365.323 438.343 462.045 -109.608 -365.323 -109.608 326.847 GPRESSURE: 49168500 -214.63 246.215 -190.405 456.041 382.179 -55.1925 -248.608 -226.022 344.955 PRESSAVG: 49168500 -52.0361 34.3413 3.5579 34.3413 58.7464 60.4679 3.5579 60.4679 19.3675 GPRESSAVG: 49168500 -51.6564 35.4376 5.40645 34.7046 59.1658 60.5679 1.76279 58.9702 19.5089 TIMING: 49168500 CPU: 101634, 0.0096759/step Wall: 101634, 0.0096759/step, 2.23486 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49168500 1917.6796 10296.0289 6836.9276 89.4718 -81409.2952 793.0204 0.0000 0.0000 24361.6812 -37114.4857 309.5914 -61476.1668 -36940.4333 311.1908 146.8663 170.8345 351320.9474 8.6926 9.0061 LDB: ============= START OF LOAD BALANCING ============== 101640 LDB: ============== END OF LOAD BALANCING =============== 101640 LDB: =============== DONE WITH MIGRATION ================ 101640 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101640 LDB: Largest compute 107 load 0.043699 is 13.2% of average load 0.330589 LDB: Average compute 0.012463 is 3.8% of average load 0.330589 LDB: TIME 101640 LOAD: AVG 0.330589 MAX 0.36706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101640 LOAD: AVG 0.330589 MAX 0.36706 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101640 LOAD: AVG 0.330589 MAX 0.349818 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101640 LDB: =============== DONE WITH MIGRATION ================ 101640 Info: useSync: 1 useProxySync: 0 PRESSURE: 49169000 170.394 78.646 -272.865 78.646 -330.459 262.76 -272.865 262.76 -461.533 GPRESSURE: 49169000 166.404 68.2446 -270.4 283.415 -288.392 254.002 -187.411 254.273 -388.089 PRESSAVG: 49169000 -18.9942 -70.6071 -37.296 -70.6071 44.0005 -0.423372 -37.296 -0.423372 4.79327 GPRESSAVG: 49169000 -21.1073 -69.4116 -39.119 -70.4813 44.2741 -1.57491 -38.0049 0.602687 5.29396 TIMING: 49169000 CPU: 101639, 0.00970229/step Wall: 101639, 0.00970229/step, 2.23961 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49169000 1952.0094 10275.4999 6813.9198 88.9736 -81334.9411 614.3682 0.0000 0.0000 24334.6300 -37255.5402 309.2476 -61590.1702 -37082.5135 309.4665 -207.1995 -170.0255 348845.0400 9.9332 9.4869 PRESSURE: 49169500 215.285 307.03 -11.3873 307.03 552.744 -486.519 -11.3873 -486.519 -415.486 GPRESSURE: 49169500 162.727 382.488 -150.071 319.111 479.373 -413.05 -131.259 -316.409 -261.437 PRESSAVG: 49169500 0.575392 -1.79614 -12.8531 -1.79614 -21.4501 -0.158593 -12.8531 -0.158593 -7.80699 GPRESSAVG: 49169500 2.39438 -1.5588 -11.0406 -2.96707 -21.4128 -0.346841 -12.1443 -1.94593 -7.15705 TIMING: 49169500 CPU: 101644, 0.00971771/step Wall: 101644, 0.00971771/step, 2.24182 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49169500 1930.6199 10332.3882 6785.1925 88.2648 -81471.0883 640.6997 0.0000 0.0000 24556.6584 -37137.2648 312.0692 -61693.9232 -36960.9119 310.2218 117.5148 126.8875 349501.6292 -9.5606 -8.7252 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 -89.0943 3.33494 -396.516 3.33494 -135.202 -195.89 -396.516 -195.89 371.126 GPRESSURE: 49170000 -8.19491 113.92 -130.788 -174.44 -117.358 -201.461 -519.75 -92.3613 374.035 PRESSAVG: 49170000 -8.58621 -56.0371 -29.7297 -56.0371 32.9796 -29.5288 -29.7297 -29.5288 -15.9046 GPRESSAVG: 49170000 -9.10529 -55.3828 -28.7725 -54.0946 33.4951 -29.9535 -30.3567 -29.2943 -14.9063 TIMING: 49170000 CPU: 101649, 0.00974117/step Wall: 101649, 0.00974117/step, 2.24588 hours remaining, 3952.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49170000 1892.6929 10361.4560 6782.7025 92.8450 -81199.5186 539.3520 0.0000 0.0000 24278.0233 -37252.4468 308.5283 -61530.4702 -37074.5337 310.0846 48.9432 82.8272 350211.3003 2.8296 3.1612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49170000 PRESSURE: 49170500 195.38 378.958 23.6385 378.958 223.921 -36.666 23.6385 -36.666 334.105 GPRESSURE: 49170500 266.272 227.659 -3.72909 296.95 212.916 -99.8294 73.088 40.0348 321.094 PRESSAVG: 49170500 -0.941364 -32.7797 80.4707 -32.7797 18.1042 -39.6209 80.4707 -39.6209 13.145 GPRESSAVG: 49170500 -1.37099 -34.8659 78.6209 -32.1406 18.2845 -39.5788 80.6789 -40.7454 14.6612 TIMING: 49170500 CPU: 101653, 0.00971514/step Wall: 101653, 0.00971514/step, 2.23853 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49170500 1961.3326 10430.3452 6788.9794 90.7597 -81657.1514 777.1371 0.0000 0.0000 24389.5349 -37219.0625 309.9454 -61608.5974 -37049.8607 309.6788 251.1350 266.7606 349256.5991 10.1026 10.5249 LDB: ============= START OF LOAD BALANCING ============== 101656 LDB: ============== END OF LOAD BALANCING =============== 101656 LDB: =============== DONE WITH MIGRATION ================ 101656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101656 LDB: Largest compute 100 load 0.042489 is 12.9% of average load 0.330218 LDB: Average compute 0.012463 is 3.8% of average load 0.330218 LDB: TIME 101656 LOAD: AVG 0.330218 MAX 0.352365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101656 LOAD: AVG 0.330218 MAX 0.352365 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101656 LOAD: AVG 0.330218 MAX 0.349539 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101656 LDB: =============== DONE WITH MIGRATION ================ 101656 Info: useSync: 1 useProxySync: 0 PRESSURE: 49171000 -312.585 -91.3706 423.746 -91.3706 254.677 23.993 423.746 23.993 -53.9623 GPRESSURE: 49171000 -261.566 -337.017 320.279 -90.4512 262.918 68.4894 242.042 169.395 -72.7174 PRESSAVG: 49171000 -7.46532 59.099 7.64211 59.099 -15.0649 0.347851 7.64211 0.347851 -10.06 GPRESSAVG: 49171000 -7.68641 58.8681 9.62121 59.1369 -14.7245 0.0540615 8.41813 0.853797 -11.2681 TIMING: 49171000 CPU: 101658, 0.00973488/step Wall: 101658, 0.00973488/step, 2.24173 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49171000 1888.0701 10280.7305 6805.0930 95.2716 -81535.0583 752.6401 0.0000 0.0000 24453.0470 -37260.2061 310.7525 -61713.2531 -37086.6055 309.7033 -37.2903 -23.7885 350408.3604 -10.8634 -11.2264 PRESSURE: 49171500 14.3036 -174.91 44.7532 -174.91 111.255 291.841 44.7532 291.841 -336.058 GPRESSURE: 49171500 77.2643 -185.272 -38.468 -151.897 48.601 289.42 -16.619 52.6095 -299.005 PRESSAVG: 49171500 54.2265 0.0576519 77.452 0.0576519 -25.8692 49.32 77.452 49.32 -25.3494 GPRESSAVG: 49171500 52.4146 0.585567 74.7447 0.462397 -25.6929 49.4085 77.0275 49.8195 -23.5817 TIMING: 49171500 CPU: 101663, 0.00971191/step Wall: 101663, 0.00971192/step, 2.23509 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49171500 1874.8686 10413.5059 6794.0114 82.9540 -81246.0638 485.5635 0.0000 0.0000 24423.5442 -37171.6162 310.3776 -61595.1604 -36995.5525 310.0065 -70.1664 -57.7132 351321.4957 1.0026 1.0466 PRESSURE: 49172000 159.392 64.1411 -393.129 64.1411 54.2263 23.0586 -393.129 23.0586 -323.859 GPRESSURE: 49172000 149.387 319.67 -511.835 -147.507 112.982 114.655 -336.579 72.8199 -310.855 PRESSAVG: 49172000 72.1495 -5.72382 -44.8707 -5.72382 -40.8095 57.9501 -44.8707 57.9501 -17.4245 GPRESSAVG: 49172000 71.1814 -6.09971 -45.4636 -7.57576 -41.5867 58.2689 -43.5733 59.1508 -16.3547 TIMING: 49172000 CPU: 101668, 0.00969616/step Wall: 101668, 0.00969616/step, 2.23012 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49172000 1891.3832 10417.7721 6888.7584 80.0045 -81505.4806 610.3949 0.0000 0.0000 24731.0738 -36886.0938 314.2857 -61617.1676 -36713.2327 311.5743 -36.7467 -16.1618 349936.9292 4.6385 4.4133 LDB: ============= START OF LOAD BALANCING ============== 101671 LDB: ============== END OF LOAD BALANCING =============== 101671 LDB: =============== DONE WITH MIGRATION ================ 101671 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101672 LDB: Largest compute 142 load 0.043471 is 13.1% of average load 0.330677 LDB: Average compute 0.012451 is 3.8% of average load 0.330677 LDB: TIME 101672 LOAD: AVG 0.330677 MAX 0.354886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101672 LOAD: AVG 0.330677 MAX 0.354886 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101672 LOAD: AVG 0.330677 MAX 0.349823 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101672 LDB: =============== DONE WITH MIGRATION ================ 101672 Info: useSync: 1 useProxySync: 0 PRESSURE: 49172500 59.8479 130.213 230.805 130.213 47.0396 373.666 230.805 373.666 401.563 GPRESSURE: 49172500 64.4892 -61.8343 151.701 1.8393 14.874 243.907 326.697 523.315 442.058 PRESSAVG: 49172500 -13.2155 26.7741 -54.2083 26.7741 -76.0906 33.2305 -54.2083 33.2305 9.15731 GPRESSAVG: 49172500 -12.8063 27.4212 -53.7884 29.0662 -76.5099 31.6347 -55.8942 33.0092 9.40834 TIMING: 49172500 CPU: 101673, 0.00973296/step Wall: 101673, 0.00973296/step, 2.23723 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49172500 1918.3680 10511.3100 6836.8513 84.3706 -81571.4950 698.7630 0.0000 0.0000 24410.0020 -37111.8301 310.2055 -61521.8322 -36937.4296 311.1493 169.4834 173.8071 351105.2232 -26.7163 -26.6360 PRESSURE: 49173000 140.077 117.328 -204.643 117.328 81.1078 211.765 -204.643 211.765 119.265 GPRESSURE: 49173000 254.091 -28.8712 -254.335 102.927 3.79112 170.996 -168.002 174.405 145.747 PRESSAVG: 49173000 41.9358 23.2475 -0.88323 23.2475 -57.5912 17.9338 -0.88323 17.9338 7.56317 GPRESSAVG: 49173000 44.0161 24.5282 0.832736 21.8215 -58.5672 17.3697 -0.164932 19.6043 6.56494 TIMING: 49173000 CPU: 101678, 0.00975326/step Wall: 101678, 0.00975326/step, 2.24054 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49173000 1849.9513 10414.7332 6892.4611 94.3881 -81436.6761 665.9230 0.0000 0.0000 24356.6497 -37162.5698 309.5275 -61519.2195 -36986.1809 310.7279 113.4833 134.5429 350461.1096 -2.6974 -2.6621 PRESSURE: 49173500 53.0467 110.62 169.265 110.62 -51.1853 -380.524 169.265 -380.524 -120.639 GPRESSURE: 49173500 -37.6169 254.911 111.168 -72.1513 -26.4415 -135.097 75.7104 -270.994 39.0827 PRESSAVG: 49173500 -37.2732 28.3984 5.98596 28.3984 -20.9639 -15.3125 5.98596 -15.3125 -12.8057 GPRESSAVG: 49173500 -38.4346 27.9021 5.34259 28.197 -20.334 -15.3269 6.49397 -17.0173 -11.8771 TIMING: 49173500 CPU: 101683, 0.00976883/step Wall: 101683, 0.00976883/step, 2.24276 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49173500 1903.9930 10410.3751 6826.3916 96.7438 -81460.8074 690.9652 0.0000 0.0000 24456.0329 -37076.3059 310.7904 -61532.3388 -36901.5704 309.6948 -39.5924 -8.3252 350822.1838 -23.6809 -23.5486 LDB: ============= START OF LOAD BALANCING ============== 101687 LDB: ============== END OF LOAD BALANCING =============== 101687 LDB: =============== DONE WITH MIGRATION ================ 101687 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101687 LDB: Largest compute 2515 load 0.043299 is 13.1% of average load 0.330294 LDB: Average compute 0.012417 is 3.8% of average load 0.330294 LDB: TIME 101687 LOAD: AVG 0.330294 MAX 0.356029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101687 LOAD: AVG 0.330294 MAX 0.356029 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101687 LOAD: AVG 0.330294 MAX 0.349913 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101687 LDB: =============== DONE WITH MIGRATION ================ 101687 Info: useSync: 1 useProxySync: 0 PRESSURE: 49174000 -347.326 -67.1034 -125.079 -67.1034 -151.462 274.122 -125.079 274.122 -327.622 GPRESSURE: 49174000 -212.029 -148.986 -56.4394 -5.8161 -106.61 291.504 -33.4108 226.434 -407.592 PRESSAVG: 49174000 -12.5959 -1.46457 17.3036 -1.46457 3.6791 -46.6996 17.3036 -46.6996 3.85319 GPRESSAVG: 49174000 -12.8719 -1.46343 17.4296 -3.32539 4.13363 -45.7014 18.1004 -46.8538 2.88274 TIMING: 49174000 CPU: 101687, 0.00979535/step Wall: 101687, 0.00979535/step, 2.24749 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49174000 1931.0630 10336.5744 6846.0939 93.3106 -81280.9206 575.1092 0.0000 0.0000 24501.4510 -36997.3186 311.3676 -61498.7696 -36817.0909 309.9803 -275.4701 -242.0770 351771.1442 -1.6879 -1.9518 PRESSURE: 49174500 -153.539 37.8459 -160.131 37.8459 -231.524 -438.795 -160.131 -438.795 159.248 GPRESSURE: 49174500 -51.6917 160.875 -106.322 -102.308 -242.8 -329.219 -132.804 -294.375 118.832 PRESSAVG: 49174500 20.1629 -15.3594 -10.8834 -15.3594 20.7567 -64.0248 -10.8834 -64.0248 3.0479 GPRESSAVG: 49174500 19.3208 -14.4374 -11.1113 -13.8163 20.7257 -66.9724 -10.6497 -64.2021 3.35456 TIMING: 49174500 CPU: 101692, 0.00974774/step Wall: 101692, 0.00974774/step, 2.23521 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49174500 1875.8599 10620.4414 6823.9469 88.8639 -81361.2308 648.0009 0.0000 0.0000 24315.6935 -36988.4243 309.0070 -61304.1179 -36811.4298 310.7114 -75.2717 -58.5533 350895.7988 14.6558 14.4670 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 -272.116 365.386 286.957 365.386 -607.335 117.637 286.957 117.637 -481.766 GPRESSURE: 49175000 -233.477 553.085 188.928 467.667 -594.145 122.334 117.788 60.6235 -450.306 PRESSAVG: 49175000 59.3968 53.6258 43.966 53.6258 -54.532 -44.8697 43.966 -44.8697 17.6817 GPRESSAVG: 49175000 59.3276 51.7751 45.6232 52.9502 -54.186 -42.9658 44.0277 -45.6976 17.9934 TIMING: 49175000 CPU: 101697, 0.00983788/step Wall: 101697, 0.00983788/step, 2.25451 hours remaining, 3952.394531 MB of memory 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 1951.9007 10515.2213 6868.9684 87.4520 -81284.6956 481.4395 0.0000 0.0000 24464.4665 -36915.2472 310.8976 -61379.7137 -36749.7225 310.8207 -453.7393 -425.9761 350535.2393 7.5155 7.7117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49175000 LDB: ============= START OF LOAD BALANCING ============== 101702 LDB: ============== END OF LOAD BALANCING =============== 101702 LDB: =============== DONE WITH MIGRATION ================ 101702 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101703 LDB: Largest compute 132 load 0.044371 is 13.4% of average load 0.331479 LDB: Average compute 0.012442 is 3.8% of average load 0.331479 LDB: TIME 101703 LOAD: AVG 0.331479 MAX 0.364091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101703 LOAD: AVG 0.331479 MAX 0.364091 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101703 LOAD: AVG 0.331479 MAX 0.351066 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101703 LDB: =============== DONE WITH MIGRATION ================ 101703 Info: useSync: 1 useProxySync: 0 PRESSURE: 49175500 -64.2248 274.426 -21.284 274.426 433.961 -182.756 -21.284 -182.756 -174.323 GPRESSURE: 49175500 112.731 352.691 -99.011 211.118 398.058 -105.323 161.403 -261.576 -209.565 PRESSAVG: 49175500 29.8798 24.1183 110.708 24.1183 -30.7506 4.97478 110.708 4.97478 -7.48873 GPRESSAVG: 49175500 29.3429 22.6633 108.306 21.7489 -30.0245 3.29333 110.691 4.01455 -7.32562 TIMING: 49175500 CPU: 101702, 0.00972125/step Wall: 101702, 0.00972125/step, 2.22644 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49175500 1890.4877 10414.6979 6838.2463 79.5048 -81301.1071 671.8945 0.0000 0.0000 24756.4054 -36649.8706 314.6076 -61406.2760 -36467.7499 312.0259 65.1377 100.4080 351678.5862 -2.7865 -2.6691 PRESSURE: 49176000 -325.873 -220.779 -107.41 -220.779 -356.528 263.027 -107.41 263.027 -157.186 GPRESSURE: 49176000 -325.455 -327.699 -312.662 -189.218 -306.65 264.861 -109.897 217.614 -132.882 PRESSAVG: 49176000 87.027 8.66322 30.083 8.66322 -55.8954 -5.82426 30.083 -5.82426 -28.7933 GPRESSAVG: 49176000 85.9829 8.48093 30.5158 8.61877 -55.7501 -7.907 30.7509 -4.49088 -29.6948 TIMING: 49176000 CPU: 101707, 0.00971819/step Wall: 101707, 0.00971819/step, 2.22438 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49176000 1918.9820 10497.9933 6865.5408 85.0842 -81339.7413 612.5140 0.0000 0.0000 24458.9685 -36900.6585 310.8278 -61359.6271 -36721.8749 312.0200 -279.8624 -254.9957 352016.6136 0.7794 0.1794 PRESSURE: 49176500 -387.698 -84.8929 287.982 -84.8929 -390.246 161.834 287.982 161.834 -52.6782 GPRESSURE: 49176500 -216.921 119.519 250.685 -95.9987 -391.505 213.732 288.794 29.7406 -177.437 PRESSAVG: 49176500 5.31328 32.5538 70.2268 32.5538 -46.2056 4.22064 70.2268 4.22064 25.5599 GPRESSAVG: 49176500 5.96225 33.1732 69.3127 33.1128 -45.716 4.82868 68.9687 5.06499 25.594 TIMING: 49176500 CPU: 101712, 0.00968217/step Wall: 101712, 0.00968217/step, 2.2148 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49176500 1847.9570 10458.8290 6832.0328 91.0524 -80886.1121 367.4245 0.0000 0.0000 24384.1779 -36904.6384 309.8773 -61288.8163 -36729.7225 311.4179 -276.8743 -261.9542 351515.9391 -5.1108 -4.7199 LDB: ============= START OF LOAD BALANCING ============== 101718 LDB: ============== END OF LOAD BALANCING =============== 101718 LDB: =============== DONE WITH MIGRATION ================ 101718 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101718 LDB: Largest compute 2632 load 0.043200 is 13.1% of average load 0.330952 LDB: Average compute 0.012452 is 3.8% of average load 0.330952 LDB: TIME 101718 LOAD: AVG 0.330952 MAX 0.363451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101718 LOAD: AVG 0.330952 MAX 0.363451 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101718 LOAD: AVG 0.330952 MAX 0.350616 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101718 LDB: =============== DONE WITH MIGRATION ================ 101718 Info: useSync: 1 useProxySync: 0 PRESSURE: 49177000 -121.709 44.1119 15.0234 44.1119 -622.653 -68.5682 15.0234 -68.5682 -128.287 GPRESSURE: 49177000 -239.411 65.9674 -68.7659 68.2482 -529.237 79.179 -11.9589 4.99933 -59.9376 PRESSAVG: 49177000 25.7972 -27.9886 5.53731 -27.9886 -19.5289 1.33045 5.53731 1.33045 -10.4599 GPRESSAVG: 49177000 27.6102 -28.1157 6.66191 -29.253 -19.5191 0.468113 7.25773 0.92693 -10.1443 TIMING: 49177000 CPU: 101717, 0.00978868/step Wall: 101717, 0.00978868/step, 2.2378 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49177000 1915.3757 10531.1949 6844.8737 86.8152 -80911.1361 289.5140 0.0000 0.0000 24358.8769 -36884.4857 309.5558 -61243.3626 -36715.8265 311.1877 -290.8830 -276.1949 351553.6299 -1.3972 -0.6844 PRESSURE: 49177500 489.684 102.459 103.758 102.459 -115.947 -263.899 103.758 -263.899 122.682 GPRESSURE: 49177500 461.089 251.463 123.895 -2.87294 -121.1 -304.516 -16.8942 -246.515 256.864 PRESSAVG: 49177500 47.8372 32.0455 1.63398 32.0455 -14.5252 -13.5911 1.63398 -13.5911 29.7203 GPRESSAVG: 49177500 48.2552 31.478 0.693681 32.5102 -16.2439 -14.2324 0.239035 -13.2926 29.9128 TIMING: 49177500 CPU: 101722, 0.00969458/step Wall: 101722, 0.00969458/step, 2.21494 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49177500 1917.1574 10499.8373 6789.2795 101.2388 -81294.1110 772.3001 0.0000 0.0000 24269.6294 -36944.6685 308.4216 -61214.2979 -36764.5319 312.0353 165.4732 198.9512 350843.6095 21.0108 20.6414 PRESSURE: 49178000 198.202 136.259 51.0143 136.259 487.265 -303.458 51.0143 -303.458 -338.783 GPRESSURE: 49178000 206.398 89.1971 -38.1179 41.2873 561.6 -323.005 136.843 -149.508 -293.367 PRESSAVG: 49178000 -23.2642 20.4867 13.7764 20.4867 42.7403 -55.4758 13.7764 -55.4758 -9.05033 GPRESSAVG: 49178000 -24.1302 19.1256 13.0837 21.7921 41.7245 -55.9242 14.9218 -54.9557 -8.8794 TIMING: 49178000 CPU: 101726, 0.00978935/step Wall: 101726, 0.00978935/step, 2.23523 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49178000 1910.5677 10449.5582 6858.2753 95.9266 -81526.2997 716.4999 0.0000 0.0000 24434.0098 -37061.4622 310.5106 -61495.4720 -36889.0227 310.8015 115.5611 158.2102 349733.7663 3.4753 2.9049 PRESSURE: 49178500 474.792 -43.7719 8.56463 -43.7719 771.394 35.8161 8.56463 35.8161 185.375 GPRESSURE: 49178500 462.413 -143.096 47.8944 -46.3669 799.557 176.748 188.924 118.992 273.308 PRESSAVG: 49178500 24.3222 75.0885 29.0004 75.0885 21.8542 19.537 29.0004 19.537 26.5673 GPRESSAVG: 49178500 24.7172 74.7191 28.556 74.507 20.3644 19.8516 29.0061 17.6026 26.7182 TIMING: 49178500 CPU: 101731, 0.00980671/step Wall: 101731, 0.00980671/step, 2.23784 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49178500 1882.4262 10288.7019 6828.7136 93.5139 -81765.3769 974.2500 0.0000 0.0000 24353.6890 -37344.0822 309.4898 -61697.7712 -37168.3320 310.1016 477.1872 511.7593 348162.9644 24.2479 23.9333 LDB: ============= START OF LOAD BALANCING ============== 101734 LDB: ============== END OF LOAD BALANCING =============== 101734 LDB: =============== DONE WITH MIGRATION ================ 101734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101734 LDB: Largest compute 140 load 0.043400 is 13.1% of average load 0.330081 LDB: Average compute 0.012459 is 3.8% of average load 0.330081 LDB: TIME 101734 LOAD: AVG 0.330081 MAX 0.367757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101734 LOAD: AVG 0.330081 MAX 0.367757 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101734 LOAD: AVG 0.330081 MAX 0.349622 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101734 LDB: =============== DONE WITH MIGRATION ================ 101734 Info: useSync: 1 useProxySync: 0 PRESSURE: 49179000 -214.304 70.3469 37.7255 70.3469 -37.0507 -15.4093 37.7255 -15.4093 156.384 GPRESSURE: 49179000 -272.562 286.209 24.2287 21.5857 92.0572 -44.4112 250.697 0.217695 115.779 PRESSAVG: 49179000 0.558871 -27.7662 -14.5925 -27.7662 -29.4627 24.1938 -14.5925 24.1938 -5.39488 GPRESSAVG: 49179000 -0.890889 -26.5233 -15.2308 -27.191 -28.8022 23.5617 -14.6773 22.9401 -5.00836 TIMING: 49179000 CPU: 101736, 0.00979549/step Wall: 101736, 0.00979549/step, 2.23391 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49179000 1940.3692 10371.2898 6835.3023 89.5306 -81715.1101 812.4389 0.0000 0.0000 24267.7640 -37398.4154 308.3979 -61666.1794 -37220.0740 309.1137 -31.6572 -21.5753 348768.6849 -11.4329 -11.5672 PRESSURE: 49179500 -112.117 -249.85 400.629 -249.85 135.277 5.94675 400.629 5.94675 -433.128 GPRESSURE: 49179500 -78.1358 -338.997 291.805 -135.759 76.5493 -30.398 153.963 -62.3285 -337.001 PRESSAVG: 49179500 -4.395 31.8057 23.4393 31.8057 59.5281 18.8487 23.4393 18.8487 1.42495 GPRESSAVG: 49179500 -4.76138 32.871 25.2937 30.3377 58.5943 18.7794 23.5493 15.9068 2.71953 TIMING: 49179500 CPU: 101741, 0.0097383/step Wall: 101741, 0.0097383/step, 2.21952 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49179500 1844.2699 10370.5810 6936.3939 85.2257 -81730.7007 726.5224 0.0000 0.0000 24429.3393 -37338.3685 310.4512 -61767.7077 -37149.2465 309.2860 -136.6559 -112.8624 348678.6668 18.8527 18.8508 WRITING COORDINATES TO DCD FILE AT STEP 49180000 WRITING COORDINATES TO RESTART FILE AT STEP 49180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49180000 -557.304 -255.809 -331.357 -255.809 -362.056 305.764 -331.357 305.764 -726.08 GPRESSURE: 49180000 -527.885 -264.747 -294.641 -336.7 -318.489 309.433 -300.304 244.175 -672.876 PRESSAVG: 49180000 1.80734 -0.700677 10.0293 -0.700677 34.9121 1.93322 10.0293 1.93322 2.67973 GPRESSAVG: 49180000 0.21653 -0.0866897 10.6376 1.21521 35.3563 1.67715 11.8458 5.07768 3.32705 TIMING: 49180000 CPU: 101746, 0.00975502/step Wall: 101746, 0.00975502/step, 2.22198 hours remaining, 3952.394531 MB of memory 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 1962.7807 10388.0845 6800.2375 100.8283 -81726.9579 586.6016 0.0000 0.0000 24390.9264 -37497.4988 309.9631 -61888.4252 -37324.1056 308.8910 -548.4801 -506.4166 350035.2208 13.1330 12.9666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49180000 WRITING VELOCITIES TO RESTART FILE AT STEP 49180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 101749 LDB: ============== END OF LOAD BALANCING =============== 101749 LDB: =============== DONE WITH MIGRATION ================ 101749 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101750 LDB: Largest compute 2503 load 0.044244 is 13.4% of average load 0.331164 LDB: Average compute 0.012440 is 3.8% of average load 0.331164 LDB: TIME 101750 LOAD: AVG 0.331164 MAX 0.355919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101750 LOAD: AVG 0.331164 MAX 0.355919 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101750 LOAD: AVG 0.331164 MAX 0.350733 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101750 LDB: =============== DONE WITH MIGRATION ================ 101750 Info: useSync: 1 useProxySync: 0 PRESSURE: 49180500 -447.198 -260.718 34.3658 -260.718 -170.659 -135.109 34.3658 -135.109 105.49 GPRESSURE: 49180500 -384.359 -127.908 135.382 -97.6562 -113.873 -42.5762 34.7386 -207.116 3.36239 PRESSAVG: 49180500 -3.59583 -27.1775 78.4245 -27.1775 -9.64844 30.1526 78.4245 30.1526 -14.7398 GPRESSAVG: 49180500 -3.48052 -25.9427 78.3462 -26.1844 -10.7122 31.0349 77.2159 29.1522 -14.6222 TIMING: 49180500 CPU: 101751, 0.00996412/step Wall: 101751, 0.00996412/step, 2.26822 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49180500 1913.4947 10456.7980 6814.3270 97.1439 -81503.4502 607.9971 0.0000 0.0000 24359.4861 -37254.2033 309.5635 -61613.6894 -37069.6076 309.0233 -170.7891 -164.9563 349710.7893 -9.3280 -9.6050 PRESSURE: 49181000 -105.923 222.026 -61.1718 222.026 -127.638 -194.707 -61.1718 -194.707 395.868 GPRESSURE: 49181000 -55.2998 294.609 -32.4349 63.78 -72.9611 -137.408 -291.025 -75.316 323.509 PRESSAVG: 49181000 -8.17047 -25.3303 2.53582 -25.3303 -9.14155 42.5635 2.53582 42.5635 6.05079 GPRESSAVG: 49181000 -9.59207 -24.9893 2.95466 -24.1745 -9.13976 44.0352 2.72794 41.7157 5.54398 TIMING: 49181000 CPU: 101756, 0.00969716/step Wall: 101756, 0.00969716/step, 2.2061 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49181000 2022.8322 10407.3382 6779.1632 91.4626 -81693.9805 742.7731 0.0000 0.0000 24664.7782 -36985.6330 313.4432 -61650.4112 -36804.8275 310.1717 54.1023 65.0826 350757.1419 -3.7537 -4.3960 PRESSURE: 49181500 195.513 475.566 202.608 475.566 154.965 -288.444 202.608 -288.444 749.873 GPRESSURE: 49181500 211.517 456.998 158.809 395.572 143.199 -281.026 292.112 -177.992 709.597 PRESSAVG: 49181500 33.492 8.24502 -18.1443 8.24502 -40.1135 80.2387 -18.1443 80.2387 -1.80083 GPRESSAVG: 49181500 35.5312 7.74192 -18.3501 9.14757 -38.5653 80.5905 -17.7711 79.2805 -2.76451 TIMING: 49181500 CPU: 101761, 0.0097369/step Wall: 101761, 0.0097369/step, 2.21379 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49181500 1913.2273 10473.0046 6838.8725 93.7875 -81483.2617 750.2484 0.0000 0.0000 24296.3909 -37117.7305 308.7617 -61414.1214 -36944.6663 310.3695 366.7837 354.7710 351392.7260 -2.8074 -1.9329 LDB: ============= START OF LOAD BALANCING ============== 101765 LDB: ============== END OF LOAD BALANCING =============== 101765 LDB: =============== DONE WITH MIGRATION ================ 101765 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101765 LDB: Largest compute 2503 load 0.046115 is 14.0% of average load 0.329531 LDB: Average compute 0.012417 is 3.8% of average load 0.329531 LDB: TIME 101765 LOAD: AVG 0.329531 MAX 0.359617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101765 LOAD: AVG 0.329531 MAX 0.359617 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101765 LOAD: AVG 0.329531 MAX 0.348936 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101765 LDB: =============== DONE WITH MIGRATION ================ 101765 Info: useSync: 1 useProxySync: 0 PRESSURE: 49182000 259.141 178.545 -301.558 178.545 69.0784 177.624 -301.558 177.624 -1.96163 GPRESSURE: 49182000 108.463 -22.1643 -159.472 61.8135 179.516 156.795 -188.034 -91.4204 58.848 PRESSAVG: 49182000 -42.0501 -66.8293 -18.1781 -66.8293 4.30973 50.271 -18.1781 50.271 23.2748 GPRESSAVG: 49182000 -43.203 -66.4822 -17.6319 -67.5347 4.36153 49.4467 -16.351 49.3719 22.4284 TIMING: 49182000 CPU: 101766, 0.00968432/step Wall: 101766, 0.00968432/step, 2.20049 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49182000 1901.6730 10437.3765 6878.0586 98.6138 -81491.3677 661.1402 0.0000 0.0000 24396.2817 -37118.2240 310.0311 -61514.5057 -36942.2895 310.0773 108.7527 115.6089 348824.1820 -4.8219 -5.4710 PRESSURE: 49182500 59.2861 15.4528 204.131 15.4528 -294.154 210.606 204.131 210.606 228.075 GPRESSURE: 49182500 29.0967 -11.4788 103.63 -87.5239 -190.122 152.595 181.43 367.043 222.185 PRESSAVG: 49182500 21.9117 -49.3587 -6.47897 -49.3587 -9.10867 19.8876 -6.47897 19.8876 -27.4543 GPRESSAVG: 49182500 21.7534 -50.6377 -7.1651 -49.0127 -10.7664 19.9257 -4.38243 21.0761 -27.5556 TIMING: 49182500 CPU: 101770, 0.00972858/step Wall: 101770, 0.00972858/step, 2.2092 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49182500 1915.7852 10328.8340 6807.4550 88.1756 -81166.9280 473.3977 0.0000 0.0000 24446.8981 -37106.3824 310.6744 -61553.2805 -36925.7495 310.0859 -2.2644 20.3866 350635.5077 -4.8838 -5.5229 PRESSURE: 49183000 603.217 -39.0814 43.0309 -39.0814 -175.29 -86.3417 43.0309 -86.3417 571.682 GPRESSURE: 49183000 524.453 -164.641 -60.0286 -77.4171 1.00334 -23.0644 -73.4797 -126.675 562.228 PRESSAVG: 49183000 -4.73056 16.5586 26.8527 16.5586 -35.0013 -2.20059 26.8527 -2.20059 0.803551 GPRESSAVG: 49183000 -5.08512 16.5606 25.0316 15.4652 -34.2586 -0.838768 27.9032 -2.8992 1.88036 TIMING: 49183000 CPU: 101775, 0.00967545/step Wall: 101775, 0.00967545/step, 2.19579 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49183000 1885.7809 10310.2941 6839.3771 93.0215 -81470.3169 682.4791 0.0000 0.0000 24363.9899 -37295.3742 309.6208 -61659.3641 -37115.6910 308.9522 333.2030 362.5615 349713.5484 -12.9761 -12.4878 LDB: ============= START OF LOAD BALANCING ============== 101780 LDB: ============== END OF LOAD BALANCING =============== 101780 LDB: =============== DONE WITH MIGRATION ================ 101780 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101781 LDB: Largest compute 2503 load 0.044620 is 13.5% of average load 0.330190 LDB: Average compute 0.012428 is 3.8% of average load 0.330190 LDB: TIME 101781 LOAD: AVG 0.33019 MAX 0.357388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101781 LOAD: AVG 0.33019 MAX 0.357388 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101781 LOAD: AVG 0.33019 MAX 0.349593 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101781 LDB: =============== DONE WITH MIGRATION ================ 101781 Info: useSync: 1 useProxySync: 0 PRESSURE: 49183500 270.032 -172.803 278.035 -172.803 192.535 -24.0572 278.035 -24.0572 104.625 GPRESSURE: 49183500 188.106 26.2345 282.546 -338.711 272.542 -137.773 274.119 -15.0227 162.656 PRESSAVG: 49183500 25.7674 -39.2418 4.35284 -39.2418 -30.5213 -53.4983 4.35284 -53.4983 44.2235 GPRESSAVG: 49183500 26.5676 -38.0721 3.196 -39.9505 -30.8466 -53.8324 7.48198 -53.599 43.222 TIMING: 49183500 CPU: 101780, 0.00967049/step Wall: 101780, 0.00967049/step, 2.19332 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49183500 1967.1942 10482.7018 6819.4588 91.1158 -81616.3224 815.9473 0.0000 0.0000 24456.2069 -36983.6975 310.7927 -61439.9045 -36796.9158 309.8238 189.0639 207.7680 349737.7337 13.1565 12.9810 PRESSURE: 49184000 255.622 -193.865 239.07 -193.865 -236.539 -6.65623 239.07 -6.65623 -192.948 GPRESSURE: 49184000 274.606 -323.855 135.134 -82.1959 -241.778 -1.17871 250.991 -140.202 -178.876 PRESSAVG: 49184000 38.9372 -17.4107 16.1118 -17.4107 25.4714 4.9521 16.1118 4.9521 7.07165 GPRESSAVG: 49184000 39.0572 -17.7109 17.6691 -16.1682 24.1671 2.69271 14.7336 3.68729 7.63434 TIMING: 49184000 CPU: 101785, 0.00971459/step Wall: 101785, 0.00971459/step, 2.20197 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49184000 1908.1610 10472.5442 6808.6412 95.7873 -81383.9849 547.4937 0.0000 0.0000 24278.3709 -37272.9865 308.5327 -61551.3575 -37094.6348 310.3869 -57.9549 -48.6827 350747.1869 23.8268 23.6195 PRESSURE: 49184500 258.615 127.488 27.7759 127.488 341.563 291.137 27.7759 291.137 -406.467 GPRESSURE: 49184500 422.189 -66.9775 5.16932 241.989 229.349 211.702 -119.999 8.07141 -387.821 PRESSAVG: 49184500 21.3243 57.2615 17.97 57.2615 -13.2194 -5.25566 17.97 -5.25566 4.69258 GPRESSAVG: 49184500 20.4901 58.3535 18.3336 57.3614 -11.4201 -4.92923 17.5752 -4.24721 5.81082 TIMING: 49184500 CPU: 101790, 0.00971939/step Wall: 101790, 0.00971939/step, 2.20171 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49184500 1871.3387 10394.4274 6821.2453 89.8184 -81459.8033 687.8031 0.0000 0.0000 24569.2754 -37025.8948 312.2295 -61595.1702 -36846.8577 310.2201 64.5704 87.9057 350241.0642 4.2658 4.9603 LDB: ============= START OF LOAD BALANCING ============== 101796 LDB: ============== END OF LOAD BALANCING =============== 101796 LDB: =============== DONE WITH MIGRATION ================ 101796 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101796 LDB: Largest compute 95 load 0.046785 is 14.1% of average load 0.330718 LDB: Average compute 0.012467 is 3.8% of average load 0.330718 LDB: TIME 101796 LOAD: AVG 0.330718 MAX 0.352828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101796 LOAD: AVG 0.330718 MAX 0.352828 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101796 LOAD: AVG 0.330718 MAX 0.349808 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101796 LDB: =============== DONE WITH MIGRATION ================ 101796 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 283.469 200.7 -184.464 200.7 96.4609 -208.679 -184.464 -208.679 560.573 GPRESSURE: 49185000 256.179 159.587 -133.116 102.668 101.871 -263.178 -131.79 -135.305 564.127 PRESSAVG: 49185000 10.6927 17.0461 -21.3652 17.0461 36.0717 20.3215 -21.3652 20.3215 6.00582 GPRESSAVG: 49185000 11.0635 15.1539 -22.5233 16.6957 35.5154 21.3994 -21.929 21.1792 6.34815 TIMING: 49185000 CPU: 101795, 0.00984908/step Wall: 101795, 0.00984908/step, 2.22972 hours remaining, 3952.394531 MB of memory 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 1922.6250 10383.5680 6744.9982 93.6625 -81497.5198 563.9977 0.0000 0.0000 24344.1489 -37444.5195 309.3686 -61788.6684 -37276.8137 309.8541 313.5008 307.3924 350749.2080 17.5901 17.6423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49185000 PRESSURE: 49185500 534.839 204.088 -275.701 204.088 406.798 218.387 -275.701 218.387 -0.880368 GPRESSURE: 49185500 489.74 223.507 -163.943 113 552.283 345.718 -258.44 223.823 -80.5525 PRESSAVG: 49185500 -6.82801 22.114 -55.1333 22.114 16.6139 -6.6617 -55.1333 -6.6617 -33.5924 GPRESSAVG: 49185500 -6.85733 24.1066 -55.556 21.8329 16.0791 -5.47633 -54.637 -5.31947 -35.8433 TIMING: 49185500 CPU: 101800, 0.0096976/step Wall: 101800, 0.0096976/step, 2.19408 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49185500 1848.6320 10456.7326 6831.7398 99.7606 -81387.6855 777.9512 0.0000 0.0000 24368.6954 -37004.1738 309.6806 -61372.8692 -36820.6962 309.5748 313.5855 320.4904 351356.5760 -7.9355 -8.8738 PRESSURE: 49186000 -75.2006 -169.449 -219.462 -169.449 -125.481 316.077 -219.462 316.077 304.097 GPRESSURE: 49186000 -24.9563 -85.6553 -210.433 -219.605 -76.7132 417.622 -131.524 327.276 236.173 PRESSAVG: 49186000 -3.2811 52.5442 -13.3668 52.5442 36.6782 68.3899 -13.3668 68.3899 42.7532 GPRESSAVG: 49186000 -3.91665 50.4472 -13.0421 53.7124 37.9161 66.148 -12.8473 68.6871 42.6208 TIMING: 49186000 CPU: 101804, 0.00971827/step Wall: 101804, 0.00971827/step, 2.19741 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49186000 1882.8739 10459.3644 6869.3855 98.6862 -81369.6847 619.3150 0.0000 0.0000 24556.0455 -36884.0141 312.0614 -61440.0596 -36698.6664 311.6036 34.4718 44.8344 350815.5537 25.3835 25.5401 PRESSURE: 49186500 -219.323 632.684 51.3221 632.684 237.333 -13.4787 51.3221 -13.4787 598.621 GPRESSURE: 49186500 -127.889 660.153 96.7684 553.673 266.576 -163.569 -32.1513 35.2007 552.724 PRESSAVG: 49186500 -41.6618 92.9661 -16.7754 92.9661 43.0514 49.8309 -16.7754 49.8309 -27.6256 GPRESSAVG: 49186500 -40.2477 92.903 -17.4849 91.8482 42.9074 49.4583 -18.8851 49.4776 -27.392 TIMING: 49186500 CPU: 101809, 0.00976202/step Wall: 101809, 0.00976201/step, 2.20594 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49186500 1937.9531 10368.6204 6835.9296 91.4467 -81369.4153 605.1804 0.0000 0.0000 24351.5751 -37178.7099 309.4630 -61530.2850 -37002.5587 310.7247 205.5438 230.4703 350568.1731 -8.7453 -8.2441 LDB: ============= START OF LOAD BALANCING ============== 101812 LDB: ============== END OF LOAD BALANCING =============== 101812 LDB: =============== DONE WITH MIGRATION ================ 101812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101812 LDB: Largest compute 2632 load 0.042628 is 12.9% of average load 0.330607 LDB: Average compute 0.012413 is 3.8% of average load 0.330607 LDB: TIME 101812 LOAD: AVG 0.330607 MAX 0.361296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101812 LOAD: AVG 0.330607 MAX 0.361296 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101812 LOAD: AVG 0.330607 MAX 0.3496 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101812 LDB: =============== DONE WITH MIGRATION ================ 101812 Info: useSync: 1 useProxySync: 0 PRESSURE: 49187000 -188.04 -110.439 171.91 -110.439 205.106 162.921 171.91 162.921 -113.27 GPRESSURE: 49187000 -261.885 -185.748 127.731 -4.23092 325.801 300.24 89.0132 98.8738 -56.4213 PRESSAVG: 49187000 -25.9674 83.0297 6.55722 83.0297 45.358 93.7816 6.55722 93.7816 13.7657 GPRESSAVG: 49187000 -26.9547 83.1094 6.11563 81.3663 45.4936 93.6801 7.94183 93.1374 12.4921 TIMING: 49187000 CPU: 101814, 0.00973338/step Wall: 101814, 0.00973338/step, 2.19812 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49187000 1859.5993 10498.6880 6819.5228 87.3354 -81630.5527 762.7260 0.0000 0.0000 24384.2960 -37218.3851 309.8788 -61602.6811 -37031.9404 309.4048 -32.0678 2.4982 351107.1460 11.0521 10.3437 PRESSURE: 49187500 -439.608 184.292 331.22 184.292 -293.679 265.477 331.22 265.477 -236.698 GPRESSURE: 49187500 -368.394 27.7854 163.846 126.474 -185.448 71.1702 231.18 167.598 -343.958 PRESSAVG: 49187500 14.8079 60.281 90.3854 60.281 -66.8639 -10.363 90.3854 -10.363 9.6778 GPRESSAVG: 49187500 16.1905 59.1794 91.0362 58.5112 -67.8074 -11.6698 89.7596 -10.335 9.57638 TIMING: 49187500 CPU: 101819, 0.00974682/step Wall: 101819, 0.00974682/step, 2.1998 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49187500 1877.3053 10371.6493 6856.7468 85.9534 -81392.6679 493.8386 0.0000 0.0000 24528.6908 -37178.4837 311.7138 -61707.1745 -36998.1941 309.1869 -323.3284 -299.2668 350823.8872 -14.1261 -14.0135 PRESSURE: 49188000 -321.237 7.55799 -254.11 7.55799 -342.473 -357.847 -254.11 -357.847 362.54 GPRESSURE: 49188000 -233.201 -68.9668 -360.566 21.8396 -328.777 -295.971 -120.85 -484.212 320.405 PRESSAVG: 49188000 -2.34177 96.3575 -8.2998 96.3575 -28.4409 -18.1509 -8.2998 -18.1509 -48.7821 GPRESSAVG: 49188000 -2.9455 96.7592 -8.9081 95.9161 -27.3038 -17.6754 -9.42108 -19.9532 -48.4533 TIMING: 49188000 CPU: 101824, 0.00972152/step Wall: 101824, 0.00972153/step, 2.19274 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49188000 1870.8001 10455.1356 6782.9963 89.0216 -81270.5602 577.0940 0.0000 0.0000 24544.4441 -36951.0686 311.9140 -61495.5126 -36763.3033 310.1278 -100.3900 -80.5248 351139.6695 -26.5216 -26.2342 LDB: ============= START OF LOAD BALANCING ============== 101827 LDB: ============== END OF LOAD BALANCING =============== 101827 LDB: =============== DONE WITH MIGRATION ================ 101827 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101827 LDB: Largest compute 140 load 0.041913 is 12.7% of average load 0.329473 LDB: Average compute 0.012406 is 3.8% of average load 0.329473 LDB: TIME 101827 LOAD: AVG 0.329473 MAX 0.35723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101827 LOAD: AVG 0.329473 MAX 0.35723 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101827 LOAD: AVG 0.329473 MAX 0.347806 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101827 LDB: =============== DONE WITH MIGRATION ================ 101827 Info: useSync: 1 useProxySync: 0 PRESSURE: 49188500 -568.58 -91.4977 -66.9714 -91.4977 -193.015 -295.037 -66.9714 -295.037 -29.4234 GPRESSURE: 49188500 -485.409 34.9033 -36.9205 -122.071 -232.545 -354.174 -124.268 -163.779 28.8862 PRESSAVG: 49188500 -23.1762 10.8919 5.57831 10.8919 7.5145 15.9708 5.57831 15.9708 15.9289 GPRESSAVG: 49188500 -22.4776 6.94296 5.95432 12.5372 7.60846 15.848 7.12279 15.129 16.8106 TIMING: 49188500 CPU: 101829, 0.00978439/step Wall: 101829, 0.00978439/step, 2.20556 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49188500 1873.3370 10482.6852 6849.4197 88.4849 -81122.3587 393.8455 0.0000 0.0000 24552.8628 -36881.7236 312.0210 -61434.5864 -36703.9948 311.2498 -263.6729 -229.6891 350433.0961 0.0891 0.6472 PRESSURE: 49189000 -566.317 123.305 -163.688 123.305 -224.872 141.298 -163.688 141.298 -678.544 GPRESSURE: 49189000 -507.834 112.838 -128.498 232.183 -264.236 135.308 -159.797 191.171 -715.541 PRESSAVG: 49189000 -37.5598 44.9077 -36.9612 44.9077 66.2255 79.1505 -36.9612 79.1505 32.1172 GPRESSAVG: 49189000 -37.5708 45.2023 -35.6111 45.159 64.026 79.7924 -39.5505 77.5502 31.4619 TIMING: 49189000 CPU: 101834, 0.00972083/step Wall: 101834, 0.00972083/step, 2.18989 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49189000 1956.0775 10498.1804 6861.7569 82.7364 -81392.8749 426.8003 0.0000 0.0000 24474.0274 -37093.2960 311.0191 -61567.3234 -36915.1809 310.9424 -489.9111 -495.8705 350798.0401 20.2610 19.3057 PRESSURE: 49189500 -51.4539 -245.879 112.613 -245.879 -401.109 379.783 112.613 379.783 -352.665 GPRESSURE: 49189500 -41.4271 -179.03 148.507 -197.075 -356.403 543.752 214.066 278.251 -366.796 PRESSAVG: 49189500 12.5379 9.35929 -39.0312 9.35929 5.10339 -1.20586 -39.0312 -1.20586 -27.741 GPRESSAVG: 49189500 12.9527 11.8603 -37.692 10.1772 7.97667 -0.760361 -38.5141 -3.69792 -27.7195 TIMING: 49189500 CPU: 101839, 0.00966271/step Wall: 101839, 0.00966271/step, 2.17545 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49189500 1869.1232 10354.5377 6882.6670 86.2191 -81349.2232 690.9463 0.0000 0.0000 24581.3688 -36884.3610 312.3832 -61465.7298 -36700.4585 311.4861 -268.4092 -254.8752 353015.3106 -3.3666 -2.2634 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 ============== 101843 LDB: Largest compute 2612 load 0.044608 is 13.6% of average load 0.329061 LDB: Average compute 0.012408 is 3.8% of average load 0.329061 LDB: TIME 101843 LOAD: AVG 0.329061 MAX 0.351113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101843 LOAD: AVG 0.329061 MAX 0.351113 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101843 LOAD: AVG 0.329061 MAX 0.347354 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101843 LDB: =============== DONE WITH MIGRATION ================ 101843 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 -276.916 194.913 284.125 194.913 -262.58 -221.749 284.125 -221.749 -668.055 GPRESSURE: 49190000 -281.716 71.508 596.224 164.421 -266.156 -201.731 217.571 -335.378 -644.428 PRESSAVG: 49190000 64.2272 -4.07977 -54.0211 -4.07977 -36.2795 -39.6184 -54.0211 -39.6184 32.2533 GPRESSAVG: 49190000 63.7484 -3.30452 -53.6708 -4.91374 -37.376 -41.1637 -55.9301 -38.9878 32.9112 TIMING: 49190000 CPU: 101843, 0.00978744/step Wall: 101843, 0.00978744/step, 2.20217 hours remaining, 3952.394531 MB of memory 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 1909.5781 10403.4843 6835.6182 87.0334 -81285.8301 532.7683 0.0000 0.0000 24496.2534 -37021.0944 311.3016 -61517.3478 -36839.7485 311.1566 -402.5169 -397.4334 352576.0075 20.0670 19.7612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49190000 PRESSURE: 49190500 71.6992 -395.79 359.549 -395.79 46.8187 -51.8586 359.549 -51.8586 124.311 GPRESSURE: 49190500 128.597 -248.539 419.11 -336.161 77.7104 -97.6413 274.688 -192.711 103.338 PRESSAVG: 49190500 79.3412 -73.4626 -16.6625 -73.4626 -78.5309 34.2385 -16.6625 34.2385 -26.3195 GPRESSAVG: 49190500 78.6644 -72.0878 -17.5531 -74.6265 -77.2667 33.4342 -17.8163 36.3325 -25.5469 TIMING: 49190500 CPU: 101848, 0.00965972/step Wall: 101848, 0.00965972/step, 2.17209 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49190500 1904.2775 10411.3192 6818.1849 75.8898 -81690.1736 743.2961 0.0000 0.0000 24486.9462 -37250.2600 311.1833 -61737.2062 -37076.6761 310.0855 80.9429 103.2151 350496.5431 -8.5031 -8.0497 PRESSURE: 49191000 117.836 15.0802 127.295 15.0802 145.473 -46.1942 127.295 -46.1942 431.68 GPRESSURE: 49191000 294.057 -178.036 220.026 -56.6289 -44.0353 -114.543 95.8978 -147.628 486.677 PRESSAVG: 49191000 88.7061 -23.387 15.4301 -23.387 -67.7279 -34.201 15.4301 -34.201 28.2469 GPRESSAVG: 49191000 87.8857 -23.3961 13.7591 -22.2055 -68.0162 -34.6523 17.8978 -34.4952 28.5035 TIMING: 49191000 CPU: 101853, 0.00965386/step Wall: 101853, 0.00965386/step, 2.16944 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49191000 1910.7843 10449.5119 6846.3711 91.2642 -81584.8383 627.5964 0.0000 0.0000 24668.2313 -36991.0791 313.4871 -61659.3104 -36814.6028 310.6479 231.6631 245.5662 350431.1323 16.4083 16.1243 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 848 load 0.045687 is 13.8% of average load 0.330617 LDB: Average compute 0.012379 is 3.7% of average load 0.330617 LDB: TIME 101859 LOAD: AVG 0.330617 MAX 0.357864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101859 LOAD: AVG 0.330617 MAX 0.357864 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101859 LOAD: AVG 0.330617 MAX 0.350161 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101859 LDB: =============== DONE WITH MIGRATION ================ 101859 Info: useSync: 1 useProxySync: 0 PRESSURE: 49191500 183.943 50.0641 -178.31 50.0641 144.781 220.361 -178.31 220.361 794.45 GPRESSURE: 49191500 130.703 -31.1204 -57.9464 -84.5564 192.411 202.597 -200.182 192.887 910.988 PRESSAVG: 49191500 49.645 22.6922 -6.04743 22.6922 -51.1139 17.1135 -6.04743 17.1135 -18.2249 GPRESSAVG: 49191500 49.386 23.1384 -6.43614 21.7381 -48.9124 15.9124 -6.22535 15.3942 -18.955 TIMING: 49191500 CPU: 101858, 0.00973561/step Wall: 101858, 0.00973561/step, 2.18645 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49191500 1866.5130 10298.7989 6835.7528 85.1436 -81567.7383 817.9007 0.0000 0.0000 24508.9032 -37154.7261 311.4623 -61663.6293 -36968.6762 310.0737 374.3912 411.3673 349819.0451 -6.5646 -6.1605 PRESSURE: 49192000 -255.527 -70.4238 -247.531 -70.4238 -172.756 -283.07 -247.531 -283.07 -328.576 GPRESSURE: 49192000 -222.864 -20.2175 -288.81 -59.4128 -191.971 -229.501 -160.77 -49.9549 -230.132 PRESSAVG: 49192000 17.3272 -12.9588 -49.3246 -12.9588 6.99184 -20.8139 -49.3246 -20.8139 6.39967 GPRESSAVG: 49192000 19.6121 -11.3169 -49.3528 -14.967 8.83185 -20.0153 -51.9051 -21.4606 4.35654 TIMING: 49192000 CPU: 101863, 0.00974513/step Wall: 101863, 0.00974513/step, 2.18724 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49192000 1927.5671 10253.1408 6755.4701 85.3996 -81638.3307 650.2547 0.0000 0.0000 24338.2285 -37628.2699 309.2934 -61966.4984 -37445.0225 309.5585 -252.2864 -214.9891 350387.8038 10.2396 10.9335 PRESSURE: 49192500 -69.0067 41.0683 247.229 41.0683 -199.88 188.344 247.229 188.344 338.175 GPRESSURE: 49192500 -86.8662 -29.2329 102.877 93.7327 -137.628 273.525 263.522 131.798 341.197 PRESSAVG: 49192500 21.3876 -43.077 -32.7902 -43.077 33.4921 10.8262 -32.7902 10.8262 18.8462 GPRESSAVG: 49192500 21.1645 -42.4823 -31.6291 -41.8228 33.9344 11.2311 -32.8075 12.8622 20.2042 TIMING: 49192500 CPU: 101868, 0.00970903/step Wall: 101868, 0.00970903/step, 2.17779 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49192500 1888.9620 10459.1504 6798.3375 92.0989 -81607.9466 691.2781 0.0000 0.0000 24114.7666 -37563.3529 306.4536 -61678.1195 -37382.9312 308.8716 23.0959 38.9010 350276.1164 24.5753 25.1010 LDB: ============= START OF LOAD BALANCING ============== 101874 LDB: ============== END OF LOAD BALANCING =============== 101874 LDB: =============== DONE WITH MIGRATION ================ 101874 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101874 LDB: Largest compute 2528 load 0.044324 is 13.4% of average load 0.329648 LDB: Average compute 0.012467 is 3.8% of average load 0.329648 LDB: TIME 101874 LOAD: AVG 0.329648 MAX 0.351298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101874 LOAD: AVG 0.329648 MAX 0.351298 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101874 LOAD: AVG 0.329648 MAX 0.348373 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101874 LDB: =============== DONE WITH MIGRATION ================ 101874 Info: useSync: 1 useProxySync: 0 PRESSURE: 49193000 -450.955 -121.104 156.597 -121.104 -215.118 86.1363 156.597 86.1363 -4.98448 GPRESSURE: 49193000 -565.817 -218.159 -43.0808 -64.7184 -287.877 58.0429 137.092 -82.7506 227.2 PRESSAVG: 49193000 -13.3837 43.7458 -58.9296 43.7458 -11.631 -31.6445 -58.9296 -31.6445 -22.0241 GPRESSAVG: 49193000 -15.2919 44.4525 -59.5763 44.0554 -13.1921 -31.5057 -60.7766 -32.4605 -21.7072 TIMING: 49193000 CPU: 101873, 0.00979392/step Wall: 101873, 0.00979392/step, 2.19547 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49193000 1886.0274 10549.2384 6774.3074 87.1143 -81075.1768 450.1612 0.0000 0.0000 24249.3197 -37079.0083 308.1635 -61328.3281 -36911.9084 309.3675 -223.6858 -208.8313 351761.8579 -15.6796 -16.7304 PRESSURE: 49193500 -431.158 335.294 -91.6195 335.294 -237.857 -88.4563 -91.6195 -88.4563 84.2399 GPRESSURE: 49193500 -385.7 232.798 -92.6207 287.533 -257.885 15.4327 46.6812 -62.0276 82.7115 PRESSAVG: 49193500 0.882637 -58.6311 76.3467 -58.6311 20.3644 -5.76016 76.3467 -5.76016 14.1071 GPRESSAVG: 49193500 1.80571 -58.5775 76.3968 -59.2056 20.3691 -4.74411 78.1571 -5.94243 13.9403 TIMING: 49193500 CPU: 101877, 0.00968439/step Wall: 101877, 0.00968439/step, 2.16957 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49193500 1926.7164 10431.7293 6862.6633 82.5979 -81291.1427 419.6594 0.0000 0.0000 24304.6331 -37263.1432 308.8664 -61567.7763 -37091.9248 309.4261 -194.9250 -186.9578 350490.1542 11.7847 12.0384 PRESSURE: 49194000 334.479 -267.378 -211.213 -267.378 -225.758 -343.823 -211.213 -343.823 460.122 GPRESSURE: 49194000 421.953 -77.0823 -265.905 -159.693 -199.826 -404.359 -385.82 -373.007 405.315 PRESSAVG: 49194000 74.0168 -35.9231 36.5223 -35.9231 -65.8697 -32.8385 36.5223 -32.8385 15.5423 GPRESSAVG: 49194000 73.7839 -34.8926 36.1968 -37.3249 -66.1088 -31.9797 38.1286 -33.065 14.5881 TIMING: 49194000 CPU: 101882, 0.00978657/step Wall: 101882, 0.00978657/step, 2.19111 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49194000 1916.7379 10545.1373 6764.7506 99.9441 -81318.6921 676.2509 0.0000 0.0000 24273.0265 -37042.8447 308.4648 -61315.8712 -36861.9917 310.0272 189.6144 209.1472 350289.4038 7.8965 7.4211 PRESSURE: 49194500 16.1974 47.1739 -96.9636 47.1739 366.975 149.212 -96.9636 149.212 -25.3811 GPRESSURE: 49194500 -46.4049 130.292 -133.201 258.835 413.708 6.55201 -42.589 245.103 60.7393 PRESSAVG: 49194500 41.3065 -49.449 47.1753 -49.449 8.90541 25.3447 47.1753 25.3447 28.2265 GPRESSAVG: 49194500 41.9581 -48.7281 48.0396 -50.4714 8.56592 24.4086 47.2072 25.0613 30.1113 TIMING: 49194500 CPU: 101887, 0.00975067/step Wall: 101887, 0.00975066/step, 2.18171 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49194500 1893.7825 10481.3524 6803.2477 86.0528 -81431.6648 513.0302 0.0000 0.0000 24347.1019 -37307.0973 309.4061 -61654.1992 -37125.2348 311.1674 119.2636 142.6807 348756.7986 26.1461 26.8784 LDB: ============= START OF LOAD BALANCING ============== 101889 LDB: ============== END OF LOAD BALANCING =============== 101889 LDB: =============== DONE WITH MIGRATION ================ 101889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101890 LDB: Largest compute 2527 load 0.043326 is 13.1% of average load 0.331621 LDB: Average compute 0.012478 is 3.8% of average load 0.331621 LDB: TIME 101890 LOAD: AVG 0.331621 MAX 0.357795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101890 LOAD: AVG 0.331621 MAX 0.357795 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101890 LOAD: AVG 0.331621 MAX 0.350989 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101890 LDB: =============== DONE WITH MIGRATION ================ 101890 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 18.9717 76.7223 -67.632 76.7223 -258.246 12.8168 -67.632 12.8168 39.1839 GPRESSURE: 49195000 -79.0964 84.6355 -65.2252 20.434 -221.482 132.527 8.8283 -132.334 177.603 PRESSAVG: 49195000 54.6923 -52.454 -18.9213 -52.454 -5.35073 31.1775 -18.9213 31.1775 -0.892413 GPRESSAVG: 49195000 53.9972 -51.8375 -19.0384 -52.1614 -4.25586 33.4894 -18.8724 29.2227 1.09036 TIMING: 49195000 CPU: 101892, 0.00981713/step Wall: 101892, 0.00981713/step, 2.19522 hours remaining, 3952.394531 MB of memory 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 1944.3284 10485.8837 6800.6101 88.4058 -81425.1597 576.5086 0.0000 0.0000 24301.0850 -37228.3382 308.8214 -61529.4232 -37052.3159 309.2119 -66.6968 -40.9918 350481.6105 16.1497 16.9439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49195000 PRESSURE: 49195500 324.457 9.38021 -257.245 9.38021 151.092 81.7989 -257.245 81.7989 288.044 GPRESSURE: 49195500 220.11 -78.8704 -309.098 22.9129 250.913 144.116 -44.0828 106.241 344.733 PRESSAVG: 49195500 19.7598 -29.3288 -19.6257 -29.3288 -16.8268 21.413 -19.6257 21.413 -1.88105 GPRESSAVG: 49195500 19.8824 -28.625 -19.6085 -30.9414 -15.7593 21.104 -21.016 20.9465 -1.48973 TIMING: 49195500 CPU: 101897, 0.00975414/step Wall: 101897, 0.00975414/step, 2.17978 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49195500 1935.4052 10412.8218 6869.0209 82.7044 -81611.7805 811.9345 0.0000 0.0000 24278.9844 -37220.9091 308.5405 -61499.8936 -37056.1182 309.7219 254.5313 271.9185 349293.6377 0.3507 0.8778 PRESSURE: 49196000 -310.763 312.154 96.8205 312.154 -197.393 -94.666 96.8205 -94.666 35.3259 GPRESSURE: 49196000 -287.985 266.298 71.9528 320.81 -231.137 -205.242 86.043 121.573 19.0215 PRESSAVG: 49196000 17.1772 2.75994 -11.5833 2.75994 -32.8319 10.9277 -11.5833 10.9277 26.1811 GPRESSAVG: 49196000 14.7961 4.16071 -10.9864 4.03697 -31.5897 10.01 -14.4085 11.1258 25.3203 TIMING: 49196000 CPU: 101902, 0.00981312/step Wall: 101902, 0.00981312/step, 2.1916 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49196000 1873.4141 10468.8508 6862.4197 106.7228 -81423.8718 635.4897 0.0000 0.0000 24346.1664 -37130.8083 309.3943 -61476.9747 -36960.8470 309.5326 -157.6100 -166.7000 350570.1424 3.5088 2.8423 LDB: ============= START OF LOAD BALANCING ============== 101905 LDB: ============== END OF LOAD BALANCING =============== 101905 LDB: =============== DONE WITH MIGRATION ================ 101905 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101905 LDB: Largest compute 2527 load 0.046093 is 13.9% of average load 0.331211 LDB: Average compute 0.012445 is 3.8% of average load 0.331211 LDB: TIME 101905 LOAD: AVG 0.331211 MAX 0.356049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101905 LOAD: AVG 0.331211 MAX 0.356049 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101905 LOAD: AVG 0.331211 MAX 0.350444 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101905 LDB: =============== DONE WITH MIGRATION ================ 101905 Info: useSync: 1 useProxySync: 0 PRESSURE: 49196500 4.54766 226.03 185.349 226.03 -611.517 -187.933 185.349 -187.933 183.85 GPRESSURE: 49196500 -15.3254 36.9689 271.687 65.5949 -705.181 -61.51 113.116 23.3852 257.533 PRESSAVG: 49196500 -4.48278 81.7664 -45.031 81.7664 4.07913 67.9431 -45.031 67.9431 18.9728 GPRESSAVG: 49196500 -3.92796 79.4319 -45.4657 79.2734 3.23805 68.0752 -43.1285 65.9437 20.3285 TIMING: 49196500 CPU: 101907, 0.00984293/step Wall: 101907, 0.00984293/step, 2.19689 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49196500 1948.4068 10499.5182 6877.4856 86.6493 -81492.6529 661.8812 0.0000 0.0000 24340.4993 -37078.2124 309.3222 -61418.7117 -36895.5625 309.9101 -141.0400 -154.3245 349587.2324 6.1897 6.5462 PRESSURE: 49197000 -657.969 -27.6266 -42.0929 -27.6266 -110.399 218.396 -42.0929 218.396 -172.501 GPRESSURE: 49197000 -582.967 -50.0247 -55.9478 -13.4976 -177.905 146.573 -116.502 -60.8662 -213.996 PRESSAVG: 49197000 -34.4225 54.381 -16.1823 54.381 32.1671 17.2754 -16.1823 17.2754 19.2754 GPRESSAVG: 49197000 -35.5517 55.2238 -16.3198 55.089 30.7804 14.7199 -17.5745 17.8512 20.1194 TIMING: 49197000 CPU: 101912, 0.00977979/step Wall: 101912, 0.00977979/step, 2.18144 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49197000 1910.4365 10545.0008 6836.8184 95.5669 -81304.3508 520.0245 0.0000 0.0000 24625.3336 -36771.1701 312.9419 -61396.5037 -36595.8132 311.0888 -313.6230 -324.9563 349833.9028 5.6733 5.1160 PRESSURE: 49197500 -292.189 75.3672 -47.1214 75.3672 123.175 -17.3469 -47.1214 -17.3469 -103.912 GPRESSURE: 49197500 -299.441 -29.1634 -127.107 -10.7958 174.62 27.0477 -25.1499 112.573 -105.155 PRESSAVG: 49197500 36.0748 9.49598 -30.3444 9.49598 -53.7318 22.4513 -30.3444 22.4513 11.5687 GPRESSAVG: 49197500 35.839 10.5847 -31.2916 11.4376 -53.1056 22.8906 -30.9731 24.1833 11.3983 TIMING: 49197500 CPU: 101917, 0.00979007/step Wall: 101917, 0.00979007/step, 2.18237 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49197500 1928.2326 10548.1020 6821.1069 100.6271 -81431.9581 719.4064 0.0000 0.0000 24404.0311 -36910.4520 310.1296 -61314.4831 -36743.0251 312.5104 -90.9753 -76.6590 350221.6227 -2.0294 -1.9561 LDB: ============= START OF LOAD BALANCING ============== 101921 LDB: ============== END OF LOAD BALANCING =============== 101921 LDB: =============== DONE WITH MIGRATION ================ 101921 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101921 LDB: Largest compute 2613 load 0.043216 is 13.1% of average load 0.329509 LDB: Average compute 0.012418 is 3.8% of average load 0.329509 LDB: TIME 101921 LOAD: AVG 0.329509 MAX 0.361106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101921 LOAD: AVG 0.329509 MAX 0.361106 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101921 LOAD: AVG 0.329509 MAX 0.347133 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101921 LDB: =============== DONE WITH MIGRATION ================ 101921 Info: useSync: 1 useProxySync: 0 PRESSURE: 49198000 35.9439 -128.528 -203.185 -128.528 106.96 98.1384 -203.185 98.1384 -33.7511 GPRESSURE: 49198000 -10.8355 -184.549 -249.854 -37.0721 85.2816 47.0118 -202.52 42.7167 59.4049 PRESSAVG: 49198000 -1.30236 22.1035 56.4917 22.1035 -21.3429 4.58106 56.4917 4.58106 -13.5284 GPRESSAVG: 49198000 -1.20629 22.3287 56.5271 23.1808 -21.0871 4.75878 56.412 3.28234 -13.8937 TIMING: 49198000 CPU: 101921, 0.00980412/step Wall: 101921, 0.00980412/step, 2.18414 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49198000 1908.3404 10509.6335 6788.6132 91.5495 -81176.3228 620.0334 0.0000 0.0000 24575.6055 -36682.5473 312.3100 -61258.1528 -36500.3429 311.0203 36.3843 44.6170 352119.9157 -12.0579 -12.0624 PRESSURE: 49198500 219.424 -253.312 -106.194 -253.312 82.3956 577.082 -106.194 577.082 -376.919 GPRESSURE: 49198500 139.007 -140.111 -153.407 -210.541 132.517 518.911 -207.918 552.503 -328.219 PRESSAVG: 49198500 -49.7777 -32.1728 -54.4703 -32.1728 76.7215 14.3965 -54.4703 14.3965 3.66191 GPRESSAVG: 49198500 -50.0279 -31.2027 -52.2845 -32.1717 77.9786 14.5979 -55.3423 14.942 4.9045 TIMING: 49198500 CPU: 101926, 0.00965994/step Wall: 101926, 0.00965994/step, 2.15068 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49198500 1968.9027 10447.3831 6865.5095 89.1231 -81560.6708 742.9992 0.0000 0.0000 24620.0525 -36826.7006 312.8748 -61446.7531 -36645.3681 311.5303 -25.0330 -18.8983 351226.8187 10.2019 10.9517 PRESSURE: 49199000 143.077 12.6708 -199.086 12.6708 263.277 54.4704 -199.086 54.4704 818.783 GPRESSURE: 49199000 120.804 151.564 -53.9049 -40.5297 304.51 65.9386 -121.425 55.7641 862.02 PRESSAVG: 49199000 -27.8796 -55.2761 -1.61168 -55.2761 33.1342 25.9675 -1.61168 25.9675 16.0846 GPRESSAVG: 49199000 -29.3499 -53.4901 -3.30628 -54.7202 32.7724 25.9226 -0.870763 26.301 15.6164 TIMING: 49199000 CPU: 101931, 0.00966937/step Wall: 101931, 0.00966937/step, 2.15144 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49199000 1892.7686 10430.0896 6848.0510 83.7518 -81472.2765 728.9415 0.0000 0.0000 24549.6495 -36939.0245 311.9801 -61488.6740 -36756.0872 311.0711 408.3788 429.1113 349852.7405 7.1131 6.3463 LDB: ============= START OF LOAD BALANCING ============== 101936 LDB: ============== END OF LOAD BALANCING =============== 101936 LDB: =============== DONE WITH MIGRATION ================ 101936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101937 LDB: Largest compute 142 load 0.043429 is 13.1% of average load 0.330430 LDB: Average compute 0.012450 is 3.8% of average load 0.330430 LDB: TIME 101937 LOAD: AVG 0.33043 MAX 0.359797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101937 LOAD: AVG 0.33043 MAX 0.359797 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101937 LOAD: AVG 0.33043 MAX 0.349973 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101937 LDB: =============== DONE WITH MIGRATION ================ 101937 Info: useSync: 1 useProxySync: 0 PRESSURE: 49199500 323.376 52.3697 282.016 52.3697 -469.006 -116.866 282.016 -116.866 -156.334 GPRESSURE: 49199500 356.197 17.7577 353.965 59.1509 -440.814 -148.977 298.936 -67.5913 -168.174 PRESSAVG: 49199500 -2.22513 -62.4262 1.02449 -62.4262 -2.29153 -47.8382 1.02449 -47.8382 3.43181 GPRESSAVG: 49199500 -2.76805 -62.3038 1.62218 -63.5189 -0.439978 -49.4256 0.359094 -44.6527 2.49082 TIMING: 49199500 CPU: 101936, 0.00978257/step Wall: 101936, 0.00978257/step, 2.17526 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49199500 1943.6676 10431.3571 6823.4606 87.9457 -81274.7355 588.4495 0.0000 0.0000 24321.0757 -37078.7792 309.0754 -61399.8549 -36897.0654 310.2672 -100.6550 -84.2638 351310.6129 -0.3616 -0.2391 PRESSURE: 49200000 -511.812 -386.167 -146.168 -386.167 -320.699 -40.981 -146.168 -40.981 111.452 GPRESSURE: 49200000 -454.945 -366.823 -60.22 -378.263 -269.254 -83.6358 -187.824 49.7487 50.5668 PRESSAVG: 49200000 33.3792 -17.7282 -45.9348 -17.7282 -57.1811 -5.87443 -45.9348 -5.87443 28.8878 GPRESSAVG: 49200000 31.812 -16.712 -46.5502 -17.9195 -55.8687 -5.27669 -46.4692 -6.28704 29.8255 TIMING: 49200000 CPU: 101941, 0.00967948/step Wall: 101941, 0.00967948/step, 2.151 hours remaining, 3952.394531 MB of memory 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 1882.0069 10518.7705 6838.8217 75.3067 -81285.2095 547.4332 0.0000 0.0000 24226.6823 -37196.1883 307.8758 -61422.8705 -37014.3870 309.9579 -240.3531 -224.5443 351429.9199 1.6953 1.9229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49200000 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: 49200500 -493.183 232.829 199.111 232.829 -309.695 172.612 199.111 172.612 83.2021 GPRESSURE: 49200500 -456.635 141.008 198.759 401.316 -192.853 -47.9014 211.183 140.575 28.3826 PRESSAVG: 49200500 9.29415 -13.0517 4.35525 -13.0517 -0.437793 14.9045 4.35525 14.9045 -8.56074 GPRESSAVG: 49200500 9.86342 -12.3862 2.49283 -12.5729 -0.484229 14.4854 7.44787 13.8348 -7.97156 TIMING: 49200500 CPU: 101946, 0.00983851/step Wall: 101946, 0.00983851/step, 2.18497 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49200500 1871.4677 10519.4347 6906.7046 100.3556 -81721.8781 797.3284 0.0000 0.0000 24364.7065 -37161.8805 309.6299 -61526.5870 -36990.1308 309.4228 -239.8921 -207.0352 349635.6431 0.0985 0.4692 LDB: ============= START OF LOAD BALANCING ============== 101952 LDB: ============== END OF LOAD BALANCING =============== 101952 LDB: =============== DONE WITH MIGRATION ================ 101952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101952 LDB: Largest compute 95 load 0.044014 is 13.4% of average load 0.329037 LDB: Average compute 0.012411 is 3.8% of average load 0.329037 LDB: TIME 101952 LOAD: AVG 0.329037 MAX 0.35704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101952 LOAD: AVG 0.329037 MAX 0.35704 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101952 LOAD: AVG 0.329037 MAX 0.348194 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101952 LDB: =============== DONE WITH MIGRATION ================ 101952 Info: useSync: 1 useProxySync: 0 PRESSURE: 49201000 627.048 163.587 346.548 163.587 797.251 -136.514 346.548 -136.514 423.059 GPRESSURE: 49201000 687.412 307.059 153.19 188.963 838.168 -85.0075 299.751 -96.3714 419.41 PRESSAVG: 49201000 23.457 -67.6009 26.0714 -67.6009 6.774 -26.4683 26.0714 -26.4683 -24.1179 GPRESSAVG: 49201000 24.6843 -68.3547 26.203 -67.6819 8.10176 -25.616 26.4153 -24.5119 -24.2539 TIMING: 49201000 CPU: 101951, 0.00977709/step Wall: 101951, 0.00977709/step, 2.16997 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49201000 1903.5426 10434.4469 6862.2377 91.8026 -81728.5191 817.2833 0.0000 0.0000 24443.2214 -37175.9847 310.6276 -61619.2060 -36998.2796 310.3546 615.7863 648.3297 350199.6317 2.0377 2.8441 PRESSURE: 49201500 131.409 -48.8506 236.87 -48.8506 240.282 -173.53 236.87 -173.53 -228.708 GPRESSURE: 49201500 307.319 234.281 285.184 58.0323 241.67 -147.576 111.264 -227.964 -307.783 PRESSAVG: 49201500 32.3383 1.5168 2.27853 1.5168 -9.55152 -79.6201 2.27853 -79.6201 -0.958473 GPRESSAVG: 49201500 33.7517 3.1604 2.21728 2.4889 -8.80751 -79.8942 0.340111 -78.3847 -0.859169 TIMING: 49201500 CPU: 101956, 0.00976623/step Wall: 101956, 0.00976623/step, 2.1662 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49201500 1928.6978 10430.6428 6881.0520 89.7050 -81604.6764 553.8695 0.0000 0.0000 24325.3171 -37395.3923 309.1293 -61720.7094 -37222.0363 310.0101 47.6612 80.4019 348438.8342 7.2761 8.0284 PRESSURE: 49202000 -357.009 331.428 -88.752 331.428 -908.895 235.383 -88.752 235.383 -104.096 GPRESSURE: 49202000 -314.989 328.807 -183.555 439.732 -873.862 163.233 -173.784 120.133 -148.572 PRESSAVG: 49202000 -16.7051 57.2878 -11.5054 57.2878 -0.463515 -10.6385 -11.5054 -10.6385 -0.0291624 GPRESSAVG: 49202000 -14.8749 56.9889 -12.7497 55.9009 0.928064 -11.4111 -11.6435 -9.58244 2.05864 TIMING: 49202000 CPU: 101960, 0.0097249/step Wall: 101960, 0.0097249/step, 2.15569 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49202000 1944.8719 10536.8794 6794.3727 106.0505 -81751.8244 665.0978 0.0000 0.0000 24108.8898 -37595.6622 306.3789 -61704.5520 -37418.3252 308.6572 -456.6667 -445.8079 349780.2130 -5.7326 -3.9627 PRESSURE: 49202500 218.541 -322.464 362.004 -322.464 56.0652 -141.48 362.004 -141.48 -516.873 GPRESSURE: 49202500 161.515 -130.796 357.981 -362.412 87.4565 -314.501 355.125 -121.672 -492.573 PRESSAVG: 49202500 -69.8153 -25.8535 -43.8956 -25.8535 20.2401 33.1617 -43.8956 33.1617 21.1379 GPRESSAVG: 49202500 -69.9353 -25.3255 -42.0608 -25.4401 20.5585 32.283 -41.3775 33.1333 22.499 TIMING: 49202500 CPU: 101965, 0.0097164/step Wall: 101965, 0.0097164/step, 2.15245 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49202500 1930.8732 10509.2031 6848.3937 87.4351 -81701.7914 696.4582 0.0000 0.0000 24504.8969 -37124.5312 311.4114 -61629.4280 -36946.3718 309.5519 -80.7557 -81.2005 348595.2434 -9.4791 -8.9593 LDB: ============= START OF LOAD BALANCING ============== 101967 LDB: ============== END OF LOAD BALANCING =============== 101967 LDB: =============== DONE WITH MIGRATION ================ 101967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101968 LDB: Largest compute 142 load 0.044369 is 13.4% of average load 0.330557 LDB: Average compute 0.012462 is 3.8% of average load 0.330557 LDB: TIME 101968 LOAD: AVG 0.330557 MAX 0.356086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101968 LOAD: AVG 0.330557 MAX 0.356086 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101968 LOAD: AVG 0.330557 MAX 0.350151 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101968 LDB: =============== DONE WITH MIGRATION ================ 101968 Info: useSync: 1 useProxySync: 0 PRESSURE: 49203000 -301.178 37.3507 80.8008 37.3507 -182.944 -29.0267 80.8008 -29.0267 167.163 GPRESSURE: 49203000 -376.864 127.535 63.0026 -22.9762 -158.997 49.6083 230.106 -39.1813 259.058 PRESSAVG: 49203000 -51.5162 13.5638 8.08386 13.5638 50.6609 -14.8505 8.08386 -14.8505 -19.9361 GPRESSAVG: 49203000 -51.0179 11.5194 7.42372 14.93 51.2865 -14.499 8.99215 -14.8074 -20.0495 TIMING: 49203000 CPU: 101970, 0.00977386/step Wall: 101970, 0.00977386/step, 2.16382 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49203000 1935.3941 10377.7994 6844.5230 89.8523 -81733.6603 579.7032 0.0000 0.0000 24326.3190 -37580.0692 309.1420 -61906.3883 -37396.8198 309.1680 -105.6530 -92.2678 348990.3872 -6.9305 -6.5936 PRESSURE: 49203500 504.364 -45.8988 127.15 -45.8988 857.973 60.3978 127.15 60.3978 14.2014 GPRESSURE: 49203500 586.502 -33.0865 227.595 -17.6511 790.749 72.4955 299.744 122.819 126.918 PRESSAVG: 49203500 -0.153616 34.8254 9.14178 34.8254 -17.7994 5.38371 9.14178 5.38371 -3.49267 GPRESSAVG: 49203500 -1.12912 32.9345 10.0244 32.138 -17.5625 5.57926 9.32492 4.50242 -3.8188 TIMING: 49203500 CPU: 101975, 0.00970727/step Wall: 101975, 0.00970727/step, 2.14773 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49203500 1891.9872 10422.0174 6808.9362 91.9542 -81703.0157 676.6383 0.0000 0.0000 24328.8886 -37482.5938 309.1747 -61811.4824 -37311.0226 308.5061 458.8464 501.3896 350710.6133 -7.1486 -7.5035 PRESSURE: 49204000 -253.519 -49.395 340.097 -49.395 14.8985 -12.7101 340.097 -12.7101 -354.397 GPRESSURE: 49204000 -174.036 -214.105 198.572 -64.5187 -67.5462 139.05 391.028 -77.6325 -288.345 PRESSAVG: 49204000 -34.7098 47.2852 -27.2931 47.2852 39.6098 31.9211 -27.2931 31.9211 -8.25928 GPRESSAVG: 49204000 -32.7553 50.6512 -27.6417 47.0699 37.247 33.1061 -27.3723 34.4021 -8.33516 TIMING: 49204000 CPU: 101980, 0.00975602/step Wall: 101980, 0.00975602/step, 2.15716 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49204000 1908.9029 10338.2149 6817.7937 78.6236 -81396.1590 606.3553 0.0000 0.0000 24495.4694 -37150.7991 311.2916 -61646.2686 -36965.2887 309.6079 -197.6724 -176.6422 350565.8475 -1.1197 -1.2812 LDB: ============= START OF LOAD BALANCING ============== 101983 LDB: ============== END OF LOAD BALANCING =============== 101983 LDB: =============== DONE WITH MIGRATION ================ 101983 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101983 LDB: Largest compute 142 load 0.044967 is 13.6% of average load 0.330825 LDB: Average compute 0.012437 is 3.8% of average load 0.330825 LDB: TIME 101983 LOAD: AVG 0.330825 MAX 0.355811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101983 LOAD: AVG 0.330825 MAX 0.355811 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101983 LOAD: AVG 0.330825 MAX 0.349918 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101983 LDB: =============== DONE WITH MIGRATION ================ 101983 Info: useSync: 1 useProxySync: 0 PRESSURE: 49204500 33.7944 -220.388 241.378 -220.388 -303.521 142.358 241.378 142.358 59.0997 GPRESSURE: 49204500 35.0993 -108.112 170.964 -220.785 -225.905 116.402 271.634 231.807 44.6653 PRESSAVG: 49204500 -44.6397 42.1685 -72.4143 42.1685 33.6876 39.878 -72.4143 39.878 0.568652 GPRESSAVG: 49204500 -44.6945 41.298 -72.6334 41.8451 33.872 39.4227 -72.1511 41.1416 -0.964181 TIMING: 49204500 CPU: 101985, 0.00967735/step Wall: 101985, 0.00967735/step, 2.13843 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49204500 1864.2423 10566.4543 6913.3918 90.0000 -81474.6448 654.0321 0.0000 0.0000 24413.3116 -36973.2127 310.2475 -61386.5243 -36800.0126 310.6036 -70.2090 -48.7134 350504.0949 -3.4612 -3.9289 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 206.422 -89.2752 87.7399 -89.2752 99.7344 -115.336 87.7399 -115.336 -562.411 GPRESSURE: 49205000 204.741 -100.428 211.125 -41.7912 133.058 -70.4237 66.3181 -121.433 -564.976 PRESSAVG: 49205000 -30.2172 35.9287 -37.1715 35.9287 4.69138 13.783 -37.1715 13.783 -5.66401 GPRESSAVG: 49205000 -31.4944 35.4161 -37.0413 33.9513 4.93927 13.1491 -36.2463 14.7144 -4.1423 TIMING: 49205000 CPU: 101990, 0.00974096/step Wall: 101990, 0.00974096/step, 2.15113 hours remaining, 3952.394531 MB of memory 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 1928.7964 10481.3408 6837.4300 87.6280 -81852.7254 870.0926 0.0000 0.0000 24520.6772 -37126.7603 311.6120 -61647.4376 -36954.2252 310.7062 -85.4181 -75.7257 349384.9921 -10.3966 -10.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49205000 PRESSURE: 49205500 345.837 53.7747 -144.196 53.7747 323.611 -107.178 -144.196 -107.178 20.2938 GPRESSURE: 49205500 323.416 248.823 -40.4706 -107.326 311.391 -129.276 -58.4138 -47.7752 109.493 PRESSAVG: 49205500 25.8742 -45.2845 5.60088 -45.2845 1.59113 -77.2674 5.60088 -77.2674 34.0401 GPRESSAVG: 49205500 24.8965 -45.1308 6.10451 -43.643 1.12678 -78.2298 4.76736 -76.754 33.4325 TIMING: 49205500 CPU: 101994, 0.0097843/step Wall: 101994, 0.0097843/step, 2.15934 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49205500 1932.1391 10467.3634 6896.2694 92.1975 -81675.3515 925.3497 0.0000 0.0000 24409.1026 -36952.9297 310.1941 -61362.0323 -36776.1088 310.3563 229.9139 248.1003 349532.9429 20.5018 19.8186 LDB: ============= START OF LOAD BALANCING ============== 101999 LDB: ============== END OF LOAD BALANCING =============== 101999 LDB: =============== DONE WITH MIGRATION ================ 101999 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 101999 LDB: Largest compute 107 load 0.043302 is 13.1% of average load 0.330810 LDB: Average compute 0.012408 is 3.8% of average load 0.330810 LDB: TIME 101999 LOAD: AVG 0.33081 MAX 0.359996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 101999 LOAD: AVG 0.33081 MAX 0.359996 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 101999 LOAD: AVG 0.33081 MAX 0.350292 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 101999 LDB: =============== DONE WITH MIGRATION ================ 101999 Info: useSync: 1 useProxySync: 0 PRESSURE: 49206000 513.122 182.49 1.32337 182.49 731.63 317.972 1.32337 317.972 25.4388 GPRESSURE: 49206000 531.097 110.965 -93.5791 134.892 742.671 304.499 -15.8643 273.841 101.553 PRESSAVG: 49206000 11.2464 51.6496 1.46215 51.6496 -22.5112 19.9067 1.46215 19.9067 5.98582 GPRESSAVG: 49206000 10.8148 51.983 -1.60311 52.1122 -20.5156 21.4341 0.971783 19.4793 7.75241 TIMING: 49206000 CPU: 101999, 0.00971463/step Wall: 101999, 0.00971464/step, 2.14262 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49206000 1885.1388 10518.3086 6888.4634 92.6429 -81809.9776 997.9606 0.0000 0.0000 24379.6936 -37047.7696 309.8203 -61427.4633 -36867.5523 310.5625 423.3970 458.4404 351497.9562 -1.7597 -0.6495 PRESSURE: 49206500 582.83 -259.131 -96.7786 -259.131 -255.526 103.057 -96.7786 103.057 40.58 GPRESSURE: 49206500 495.387 -180.895 -237.991 -225.669 -123.836 61.3236 -138.128 -49.4243 70.2921 PRESSAVG: 49206500 71.8058 47.8597 -5.4698 47.8597 -23.6613 42.1779 -5.4698 42.1779 -50.1348 GPRESSAVG: 49206500 69.7391 49.8383 -4.57931 47.9972 -23.6239 40.4779 -5.11098 43.7654 -49.6239 TIMING: 49206500 CPU: 102004, 0.00973294/step Wall: 102004, 0.00973294/step, 2.1453 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49206500 1920.9431 10619.5961 6954.6164 93.7622 -81412.1809 646.6294 0.0000 0.0000 24273.6480 -36902.9857 308.4727 -61176.6338 -36728.5865 310.3476 122.6279 147.2809 350964.3656 -0.6634 -1.1696 PRESSURE: 49207000 145.245 -301.942 -312.153 -301.942 198.059 162.33 -312.153 162.33 143.175 GPRESSURE: 49207000 224.463 -312.415 -307.495 -231.051 139.175 256.668 -207.813 129.268 133.465 PRESSAVG: 49207000 64.9929 21.0769 -44.7869 21.0769 -43.2406 5.67805 -44.7869 5.67805 -9.75735 GPRESSAVG: 49207000 66.2561 18.8456 -44.5562 21.6861 -44.3793 7.69525 -42.7391 5.69078 -9.03081 TIMING: 49207000 CPU: 102009, 0.00969252/step Wall: 102009, 0.00969252/step, 2.13505 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49207000 1880.4065 10437.2341 6910.5487 100.4647 -81519.2185 623.7216 0.0000 0.0000 24402.5803 -37164.2626 310.1112 -61566.8429 -36986.6152 310.9397 162.1597 165.7013 351001.8260 3.9983 4.2820 LDB: ============= START OF LOAD BALANCING ============== 102014 LDB: ============== END OF LOAD BALANCING =============== 102014 LDB: =============== DONE WITH MIGRATION ================ 102014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102015 LDB: Largest compute 142 load 0.046443 is 14.1% of average load 0.329847 LDB: Average compute 0.012422 is 3.8% of average load 0.329847 LDB: TIME 102015 LOAD: AVG 0.329847 MAX 0.347074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102015 LOAD: AVG 0.329847 MAX 0.347074 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102015 LOAD: AVG 0.329847 MAX 0.347074 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102015 LDB: =============== DONE WITH MIGRATION ================ 102015 Info: useSync: 1 useProxySync: 0 PRESSURE: 49207500 11.2347 117.031 77.256 117.031 -164.913 51.9019 77.256 51.9019 476.392 GPRESSURE: 49207500 -84.8888 96.9113 88.2816 264.879 -35.7887 -10.4312 96.5761 -171.651 578.432 PRESSAVG: 49207500 93.4333 26.5007 3.50891 26.5007 -44.8045 -20.6426 3.50891 -20.6426 13.8901 GPRESSAVG: 49207500 92.4362 28.1618 3.7673 25.5982 -45.0428 -20.7314 4.56282 -22.3952 13.8418 TIMING: 49207500 CPU: 102014, 0.00980684/step Wall: 102014, 0.00980684/step, 2.15887 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49207500 1858.1167 10426.2701 6863.8936 85.7843 -81318.0706 518.2964 0.0000 0.0000 24237.4028 -37328.3066 308.0121 -61565.7094 -37157.3381 310.6784 107.5713 152.5849 349483.3930 20.8396 20.4117 PRESSURE: 49208000 -229.007 163.459 -156.416 163.459 -186.393 383.647 -156.416 383.647 111.996 GPRESSURE: 49208000 -183.339 -74.6038 -155.959 286.988 -98.6865 175.632 8.11716 352.668 51.1567 PRESSAVG: 49208000 21.0198 14.4208 -14.2959 14.4208 -65.1939 -29.0601 -14.2959 -29.0601 12.9295 GPRESSAVG: 49208000 23.5806 13.3455 -16.1503 15.3934 -64.2685 -30.8433 -13.0835 -29.008 13.1533 TIMING: 49208000 CPU: 102019, 0.0097356/step Wall: 102019, 0.00973559/step, 2.14183 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49208000 1939.1508 10458.8066 6890.5194 98.7728 -81489.2317 588.8384 0.0000 0.0000 24314.8293 -37198.3144 308.9960 -61513.1437 -37024.8442 310.2608 -101.1350 -76.9562 350764.3308 -10.4149 -9.1782 PRESSURE: 49208500 689.665 300.267 -66.0241 300.267 282.396 -79.9163 -66.0241 -79.9163 487.059 GPRESSURE: 49208500 654.936 107.403 -17.7356 140.11 486.94 75.6736 -14.3644 -168.629 334.077 PRESSAVG: 49208500 7.30327 31.1047 -27.1689 31.1047 -7.00821 42.0752 -27.1689 42.0752 -43.489 GPRESSAVG: 49208500 6.85691 31.1256 -26.4594 32.6479 -6.47779 41.0491 -30.1072 40.9309 -43.6301 TIMING: 49208500 CPU: 102024, 0.00973299/step Wall: 102024, 0.00973299/step, 2.13991 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49208500 1921.7197 10587.3785 6862.9810 99.6443 -81841.3702 944.5025 0.0000 0.0000 24414.6954 -37010.4488 310.2651 -61425.1442 -36841.8720 311.3137 486.3734 491.9842 350368.7242 -14.3980 -14.4170 LDB: ============= START OF LOAD BALANCING ============== 102030 LDB: ============== END OF LOAD BALANCING =============== 102030 LDB: =============== DONE WITH MIGRATION ================ 102030 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102030 LDB: Largest compute 2632 load 0.043516 is 13.2% of average load 0.328497 LDB: Average compute 0.012354 is 3.8% of average load 0.328497 LDB: TIME 102030 LOAD: AVG 0.328497 MAX 0.355956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102030 LOAD: AVG 0.328497 MAX 0.355956 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102030 LOAD: AVG 0.328497 MAX 0.346619 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102030 LDB: =============== DONE WITH MIGRATION ================ 102030 Info: useSync: 1 useProxySync: 0 PRESSURE: 49209000 186.441 -73.761 -54.7334 -73.761 519.581 410.558 -54.7334 410.558 350.736 GPRESSURE: 49209000 125.101 -55.3929 35.7103 -32.3344 555.722 290.079 78.7722 433.779 483.91 PRESSAVG: 49209000 7.9459 33.5132 -65.8611 33.5132 -15.3189 8.22371 -65.8611 8.22371 -4.93171 GPRESSAVG: 49209000 7.80254 33.5946 -67.4451 32.0426 -13.7293 8.33459 -63.1046 9.66424 -4.40594 TIMING: 49209000 CPU: 102029, 0.00971009/step Wall: 102029, 0.00971009/step, 2.13352 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49209000 1868.1633 10447.6458 6811.4371 87.2443 -81870.8544 970.6948 0.0000 0.0000 24430.3469 -37255.3221 310.4640 -61685.6690 -37082.2960 310.1007 352.2525 388.2442 351237.1388 -4.1016 -3.4442 PRESSURE: 49209500 138.132 -75.3072 -12.5698 -75.3072 -257.027 -158.46 -12.5698 -158.46 842.379 GPRESSURE: 49209500 232.45 -119.04 -92.1677 -101.534 -289.637 -196.685 21.7944 -113.321 772.562 PRESSAVG: 49209500 -4.96248 -8.7513 -68.5236 -8.7513 -19.603 27.1392 -68.5236 27.1392 64.2113 GPRESSAVG: 49209500 -4.60232 -10.263 -69.0532 -8.24278 -20.186 27.8105 -69.4887 27.4568 63.5753 TIMING: 49209500 CPU: 102033, 0.0097194/step Wall: 102033, 0.0097194/step, 2.13422 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49209500 1895.6145 10419.7132 6857.6215 95.0384 -81528.7103 695.3941 0.0000 0.0000 24388.6483 -37176.6803 309.9341 -61565.3286 -36998.6557 309.8874 241.1613 238.4584 351217.4456 13.2153 12.9290 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 139.464 -172.371 -92.151 -172.371 384.883 -207.08 -92.151 -207.08 -16.1892 GPRESSURE: 49210000 194.757 -214.467 -51.1897 -100.412 325.843 -144.036 -93.6592 -333.589 -26.1793 PRESSAVG: 49210000 -27.9763 -45.4014 5.07708 -45.4014 -0.0333485 14.2521 5.07708 14.2521 11.3959 GPRESSAVG: 49210000 -28.126 -43.819 5.19286 -46.2023 -0.18565 14.8703 4.26394 14.9252 11.1303 TIMING: 49210000 CPU: 102038, 0.00983292/step Wall: 102038, 0.00983292/step, 2.15778 hours remaining, 3952.394531 MB of memory 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 1935.9915 10398.1711 6856.5873 86.6780 -81605.3343 792.2787 0.0000 0.0000 24629.6621 -36905.9657 312.9970 -61535.6277 -36727.4873 310.3771 169.3857 164.8067 350565.1476 -5.5379 -5.7271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49210000 PRESSURE: 49210500 -37.0143 189.881 -268.276 189.881 263.627 79.9368 -268.276 79.9368 -584.523 GPRESSURE: 49210500 135.079 20.6373 -254.675 222.437 226.415 143.187 -352.01 -79.3626 -700.769 PRESSAVG: 49210500 51.1438 -67.7464 -34.2618 -67.7464 -59.276 50.1643 -34.2618 50.1643 12.072 GPRESSAVG: 49210500 51.7174 -69.4181 -35.4821 -67.059 -59.2208 49.2562 -32.0161 50.7216 11.6919 TIMING: 49210500 CPU: 102043, 0.00981952/step Wall: 102043, 0.00981952/step, 2.15348 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49210500 1902.3742 10569.6947 6799.8941 87.7627 -81485.0301 736.6821 0.0000 0.0000 24517.8202 -36870.8021 311.5756 -61388.6223 -36703.6029 311.2454 -119.3033 -113.0916 351585.5363 1.3133 1.3962 LDB: ============= START OF LOAD BALANCING ============== 102045 LDB: ============== END OF LOAD BALANCING =============== 102045 LDB: =============== DONE WITH MIGRATION ================ 102045 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102046 LDB: Largest compute 100 load 0.044464 is 13.5% of average load 0.329604 LDB: Average compute 0.012390 is 3.8% of average load 0.329604 LDB: TIME 102046 LOAD: AVG 0.329604 MAX 0.357149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102046 LOAD: AVG 0.329604 MAX 0.357149 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102046 LOAD: AVG 0.329604 MAX 0.348576 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102046 LDB: =============== DONE WITH MIGRATION ================ 102046 Info: useSync: 1 useProxySync: 0 PRESSURE: 49211000 -27.4699 -15.1765 18.9923 -15.1765 -267.752 76.342 18.9923 76.342 396.2 GPRESSURE: 49211000 90.4856 -34.0644 89.801 58.8053 -198.861 157.642 139.958 -96.054 303.05 PRESSAVG: 49211000 -7.91374 -14.9858 -54.0744 -14.9858 -8.57381 -15.5975 -54.0744 -15.5975 -8.97574 GPRESSAVG: 49211000 -7.32865 -12.0894 -55.9751 -16.1517 -9.46907 -15.1514 -54.6814 -16.1354 -8.02328 TIMING: 49211000 CPU: 102048, 0.00981803/step Wall: 102048, 0.00981803/step, 2.15179 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49211000 1910.4311 10510.2261 6865.0156 97.2401 -81301.0595 559.9804 0.0000 0.0000 24487.4108 -36870.7555 311.1892 -61358.1663 -36691.9025 311.7583 33.6592 64.8915 351339.3223 -8.4878 -8.2737 PRESSURE: 49211500 -224.272 34.1595 255.024 34.1595 39.3215 -319.692 255.024 -319.692 -2.69921 GPRESSURE: 49211500 -311.573 -42.02 183.862 5.42706 69.8173 -349.154 178.972 -109.714 77.6195 PRESSAVG: 49211500 33.7717 -0.813824 29.3849 -0.813824 13.7575 20.4492 29.3849 20.4492 1.48368 GPRESSAVG: 49211500 34.1755 -3.14845 29.4856 -1.66693 14.9001 19.9315 29.787 19.5828 0.870739 TIMING: 49211500 CPU: 102053, 0.0098297/step Wall: 102053, 0.0098297/step, 2.15298 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49211500 1931.8940 10406.9134 6815.4169 87.6528 -81517.4022 794.2691 0.0000 0.0000 24564.9500 -36916.3062 312.1746 -61481.2561 -36744.4978 311.5833 -62.5497 -54.7120 350104.6926 16.3376 16.6488 PRESSURE: 49212000 23.8728 -398.62 -83.8754 -398.62 -531.877 153.014 -83.8754 153.014 -438.862 GPRESSURE: 49212000 3.77133 -256.174 -243.113 -367.284 -339.798 -2.23195 -163.177 268.545 -505.934 PRESSAVG: 49212000 48.8561 17.7025 7.45154 17.7025 -16.694 14.7095 7.45154 14.7095 -11.3081 GPRESSAVG: 49212000 48.4879 17.5518 8.04885 19.9462 -17.4298 13.0925 7.51124 15.6587 -12.2074 TIMING: 49212000 CPU: 102058, 0.00965251/step Wall: 102058, 0.00965251/step, 2.11283 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49212000 1949.1842 10318.7470 6889.9246 93.2813 -81314.7125 573.1172 0.0000 0.0000 24438.7382 -37051.7199 310.5707 -61490.4581 -36873.0044 310.8735 -315.6220 -280.6536 349841.3528 6.9513 6.2835 LDB: ============= START OF LOAD BALANCING ============== 102061 LDB: ============== END OF LOAD BALANCING =============== 102061 LDB: =============== DONE WITH MIGRATION ================ 102061 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102061 LDB: Largest compute 2632 load 0.042447 is 12.9% of average load 0.330276 LDB: Average compute 0.012411 is 3.8% of average load 0.330276 LDB: TIME 102061 LOAD: AVG 0.330276 MAX 0.355429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102061 LOAD: AVG 0.330276 MAX 0.355429 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102061 LOAD: AVG 0.330276 MAX 0.349838 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102061 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102061 PRESSURE: 49212500 -108.493 4.02854 218.313 4.02854 -291.927 100.775 218.313 100.775 235.675 GPRESSURE: 49212500 16.3527 -72.0033 171.556 1.00149 -257.108 75.5576 35.4601 24.0573 129.909 PRESSAVG: 49212500 25.1513 -37.8785 -35.3721 -37.8785 -42.5141 25.6358 -35.3721 25.6358 6.38599 GPRESSAVG: 49212500 25.8587 -38.874 -34.2916 -39.0162 -41.1782 25.9678 -34.779 26.7803 5.7808 TIMING: 49212500 CPU: 102063, 0.00974292/step Wall: 102063, 0.00974292/step, 2.13126 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49212500 1846.8845 10436.6540 6862.5679 82.3980 -81151.4277 579.5933 0.0000 0.0000 24532.4833 -36810.8467 311.7620 -61343.3300 -36636.9341 310.6797 -54.9152 -36.9489 351260.9612 -3.6589 -3.1796 PRESSURE: 49213000 -391.944 36.9296 -235.945 36.9296 147.884 -63.3309 -235.945 -63.3309 -80.7112 GPRESSURE: 49213000 -150.512 201.292 -205.833 25.1707 -45.1093 24.0398 -107.316 -147.16 -71.7108 PRESSAVG: 49213000 22.2541 -30.2107 15.9772 -30.2107 19.535 14.4326 15.9772 14.4326 22.1041 GPRESSAVG: 49213000 21.4261 -31.9665 16.6434 -28.05 19.6222 14.9066 17.5532 12.0844 21.7368 TIMING: 49213000 CPU: 102068, 0.00971909/step Wall: 102068, 0.00971909/step, 2.1247 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49213000 1920.0535 10525.5306 6822.7991 88.3580 -81181.1150 585.1391 0.0000 0.0000 24408.4040 -36830.8306 310.1852 -61239.2347 -36665.3528 311.3054 -108.2571 -89.1107 350148.7475 21.2978 20.9284 PRESSURE: 49213500 -16.7921 53.5896 -339.365 53.5896 -186.045 -93.6862 -339.365 -93.6862 -181.175 GPRESSURE: 49213500 10.9688 23.1885 -448.291 -198.724 -191.733 -225.185 -237.054 -304.631 -57.9604 PRESSAVG: 49213500 43.8539 25.2346 -51.3726 25.2346 -16.36 -8.38542 -51.3726 -8.38542 14.849 GPRESSAVG: 49213500 44.9966 25.3179 -50.4451 27.2234 -18.9478 -9.64309 -52.1963 -8.47061 14.0953 TIMING: 49213500 CPU: 102072, 0.00972424/step Wall: 102072, 0.00972424/step, 2.12448 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49213500 1968.6001 10452.4043 6821.8392 89.1450 -81177.0168 555.3634 0.0000 0.0000 24377.5365 -36912.1282 309.7929 -61289.6648 -36739.9916 310.5109 -128.0042 -79.5748 350384.1179 14.1143 13.3813 LDB: ============= START OF LOAD BALANCING ============== 102077 LDB: ============== END OF LOAD BALANCING =============== 102077 LDB: =============== DONE WITH MIGRATION ================ 102077 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102077 LDB: Largest compute 2614 load 0.043662 is 13.3% of average load 0.329309 LDB: Average compute 0.012386 is 3.8% of average load 0.329309 LDB: TIME 102077 LOAD: AVG 0.329309 MAX 0.350955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102077 LOAD: AVG 0.329309 MAX 0.350955 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102077 LOAD: AVG 0.329309 MAX 0.348866 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102077 LDB: =============== DONE WITH MIGRATION ================ 102077 Info: useSync: 1 useProxySync: 0 PRESSURE: 49214000 472.963 8.55603 -199.559 8.55603 694.205 -582.874 -199.559 -582.874 307.163 GPRESSURE: 49214000 591.564 29.0031 -162.22 38.8381 569.583 -442.942 -236.854 -433.762 285.589 PRESSAVG: 49214000 22.1115 -33.2636 -32.2239 -33.2636 11.528 -53.7714 -32.2239 -53.7714 7.01894 GPRESSAVG: 49214000 21.5258 -35.6671 -31.3059 -33.3334 11.9291 -54.1388 -34.4232 -54.0572 7.79284 TIMING: 49214000 CPU: 102077, 0.00969614/step Wall: 102077, 0.00969614/step, 2.11699 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49214000 1920.7814 10466.2211 6875.7240 88.6667 -81702.8774 886.4956 0.0000 0.0000 24689.6301 -36775.3585 313.7590 -61464.9886 -36601.1162 311.6428 491.4437 482.2449 349874.8228 13.5528 13.7492 PRESSURE: 49214500 -24.3605 113.351 -60.8652 113.351 59.4194 142.278 -60.8652 142.278 228.444 GPRESSURE: 49214500 -66.0705 14.0513 30.9166 -33.329 160.399 153.011 -94.1289 136.509 215.252 PRESSAVG: 49214500 23.9728 -26.214 -48.1056 -26.214 -8.98214 -8.76486 -48.1056 -8.76486 -18.6572 GPRESSAVG: 49214500 23.2715 -25.5778 -50.7015 -27.4311 -9.82204 -8.70767 -46.2053 -8.40974 -18.8802 TIMING: 49214500 CPU: 102082, 0.00969642/step Wall: 102082, 0.00969642/step, 2.11571 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49214500 1920.6151 10557.5086 6877.7290 100.0077 -81620.4185 743.8603 0.0000 0.0000 24451.8839 -36968.8139 310.7377 -61420.6978 -36787.3413 311.9143 87.8342 103.1935 350106.2474 -1.2222 -1.8103 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 -422.696 43.7131 -29.1439 43.7131 -589.225 -95.8814 -29.1439 -95.8814 -50.9962 GPRESSURE: 49215000 -594.854 109.374 70.8842 6.24322 -547.624 -182.521 152.59 -41.3506 119.43 PRESSAVG: 49215000 23.6167 32.8607 -17.9234 32.8607 -24.0961 -21.5921 -17.9234 -21.5921 15.8548 GPRESSAVG: 49215000 22.0328 32.997 -18.3471 31.0139 -24.1054 -21.0306 -18.4798 -21.8395 15.8865 TIMING: 49215000 CPU: 102087, 0.00979231/step Wall: 102087, 0.00979231/step, 2.13527 hours remaining, 3952.394531 MB of memory 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 1958.2874 10468.2709 6856.4010 84.8808 -81186.0274 471.7021 0.0000 0.0000 24419.4101 -36927.0750 310.3250 -61346.4851 -36747.2370 310.9545 -354.3060 -341.0160 351297.5483 5.1251 4.6046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49215000 LDB: ============= START OF LOAD BALANCING ============== 102092 LDB: ============== END OF LOAD BALANCING =============== 102092 LDB: =============== DONE WITH MIGRATION ================ 102092 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102093 LDB: Largest compute 136 load 0.043401 is 13.2% of average load 0.329347 LDB: Average compute 0.012398 is 3.8% of average load 0.329347 LDB: TIME 102093 LOAD: AVG 0.329347 MAX 0.354004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102093 LOAD: AVG 0.329347 MAX 0.354004 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102093 LOAD: AVG 0.329347 MAX 0.347754 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102093 LDB: =============== DONE WITH MIGRATION ================ 102093 Info: useSync: 1 useProxySync: 0 PRESSURE: 49215500 18.7365 341.426 315.097 341.426 339.961 48.6812 315.097 48.6812 -539.746 GPRESSURE: 49215500 -9.5852 323.723 170.187 441.661 341.373 -90.3775 129.815 143.81 -378.133 PRESSAVG: 49215500 -25.2891 13.4236 -5.09478 13.4236 -28.3914 -17.4217 -5.09478 -17.4217 2.66995 GPRESSAVG: 49215500 -24.8342 9.89535 -4.86369 16.476 -30.0326 -17.7665 -6.37085 -17.375 3.05844 TIMING: 49215500 CPU: 102092, 0.00976913/step Wall: 102092, 0.00976913/step, 2.12886 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49215500 1925.2742 10409.7607 6841.4261 93.7740 -81115.0918 583.7630 0.0000 0.0000 24522.2060 -36738.8878 311.6314 -61261.0938 -36562.5248 311.3406 -60.3494 -15.4483 351680.3800 -17.0035 -17.2695 PRESSURE: 49216000 -353.078 -389.339 -332.246 -389.339 77.5128 286.148 -332.246 286.148 70.2875 GPRESSURE: 49216000 -320.763 -301.384 -142.739 -415.963 3.17032 146.73 -280.466 251.468 141.53 PRESSAVG: 49216000 -7.41542 -15.1666 47.8449 -15.1666 -18.3452 2.56313 47.8449 2.56313 -13.4543 GPRESSAVG: 49216000 -7.3248 -13.6227 50.831 -17.9344 -18.4231 2.44137 46.1149 1.02099 -12.316 TIMING: 49216000 CPU: 102097, 0.00975013/step Wall: 102097, 0.00975013/step, 2.12336 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49216000 1875.1038 10451.7688 6858.8860 111.9849 -81124.5930 393.4483 0.0000 0.0000 24540.0001 -36893.4012 311.8575 -61433.4013 -36723.9525 312.0261 -68.4258 -58.6876 348862.3993 -13.0717 -12.6880 PRESSURE: 49216500 366.248 368.357 -67.7701 368.357 -457.738 -145.97 -67.7701 -145.97 184.46 GPRESSURE: 49216500 326.655 110.587 -122.062 411.02 -284.841 -206.73 -62.5084 -39.1493 179.785 PRESSAVG: 49216500 -4.50067 20.2586 67.1096 20.2586 26.9231 1.43989 67.1096 1.43989 7.04996 GPRESSAVG: 49216500 -2.6384 22.9087 65.732 19.8337 28.1355 0.264537 67.4247 3.3848 6.81224 TIMING: 49216500 CPU: 102102, 0.00978471/step Wall: 102102, 0.00978471/step, 2.12953 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49216500 1956.0424 10572.5711 6896.0705 94.6861 -81073.9163 369.9840 0.0000 0.0000 24592.6943 -36591.8679 312.5272 -61184.5622 -36408.4274 312.4169 30.9898 73.8664 351032.5190 9.8241 10.7698 LDB: ============= START OF LOAD BALANCING ============== 102108 LDB: ============== END OF LOAD BALANCING =============== 102108 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102108 LDB: ============= START OF LOAD BALANCING ============== 102108 LDB: Largest compute 2527 load 0.045463 is 13.8% of average load 0.328313 LDB: Average compute 0.012348 is 3.8% of average load 0.328313 LDB: TIME 102108 LOAD: AVG 0.328313 MAX 0.349836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102108 LOAD: AVG 0.328313 MAX 0.349836 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102108 LOAD: AVG 0.328313 MAX 0.34748 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102108 LDB: =============== DONE WITH MIGRATION ================ 102108 Info: useSync: 1 useProxySync: 0 PRESSURE: 49217000 -246.773 -246.637 115.253 -246.637 52.6298 -27.5651 115.253 -27.5651 858.116 GPRESSURE: 49217000 -125.38 -12.9266 -29.3877 -184.47 27.0687 -40.0107 101.13 -119.842 859.403 PRESSAVG: 49217000 -13.2725 15.1367 23.0511 15.1367 21.4577 37.2663 23.0511 37.2663 -20.9622 GPRESSAVG: 49217000 -15.8277 12.5774 23.0351 15.4495 20.4303 37.6152 22.5051 36.5769 -19.3385 TIMING: 49217000 CPU: 102107, 0.00981889/step Wall: 102107, 0.00981889/step, 2.13561 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49217000 1904.4799 10710.9053 6848.3158 87.2375 -81821.9950 905.4008 0.0000 0.0000 24458.5721 -36907.0837 310.8227 -61365.6558 -36734.8013 311.3875 221.3244 253.6975 352094.5667 -4.2590 -4.9120 PRESSURE: 49217500 157.567 -418.722 -198.962 -418.722 79.7141 107.896 -198.962 107.896 409.514 GPRESSURE: 49217500 104.715 -375.738 -228.457 -270.442 190.682 151.6 -116.512 31.6531 365.099 PRESSAVG: 49217500 -4.15499 -0.322335 -35.4613 -0.322335 -1.30204 12.788 -35.4613 12.788 6.63319 GPRESSAVG: 49217500 -3.39705 -1.51102 -35.2857 -0.342634 -0.481296 15.5749 -33.2837 14.2869 5.08699 TIMING: 49217500 CPU: 102111, 0.00970981/step Wall: 102111, 0.00970981/step, 2.11053 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49217500 1889.4067 10698.6546 6799.7641 99.3152 -81786.1677 817.8261 0.0000 0.0000 24334.1258 -37147.0751 309.2412 -61481.2009 -36984.0676 310.8296 215.5981 220.1654 352547.9924 0.3921 0.4029 PRESSURE: 49218000 -418.271 -85.5281 80.4589 -85.5281 -293.942 -196.003 80.4589 -196.003 -280.147 GPRESSURE: 49218000 -520.082 119.75 -4.98678 -45.1896 -246.589 -24.6464 77.4918 -153.181 -168.018 PRESSAVG: 49218000 -13.0341 -28.3866 -27.2287 -28.3866 48.8227 -59.1556 -27.2287 -59.1556 31.6966 GPRESSAVG: 49218000 -14.1918 -26.1908 -25.8444 -30.073 48.9401 -62.0108 -28.1796 -58.0269 34.3873 TIMING: 49218000 CPU: 102116, 0.00979259/step Wall: 102116, 0.00979259/step, 2.12717 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49218000 1964.3183 10512.0707 6844.8439 87.7760 -81371.7549 674.1204 0.0000 0.0000 24388.5351 -36900.0906 309.9327 -61288.6257 -36726.4971 310.8036 -330.7866 -311.5630 352811.9846 22.4951 23.0452 PRESSURE: 49218500 731.052 -164.564 -97.6054 -164.564 385.931 -123.471 -97.6054 -123.471 -32.5565 GPRESSURE: 49218500 726.175 -91.0176 -181.827 -145.652 308.588 -107.9 -119.37 -173.156 71.0006 PRESSAVG: 49218500 -2.39552 -38.3 12.3223 -38.3 -20.992 38.6538 12.3223 38.6538 -13.94 GPRESSAVG: 49218500 -1.15073 -38.9336 11.774 -36.2414 -22.9253 37.7962 13.6918 37.9659 -12.3646 TIMING: 49218500 CPU: 102121, 0.00976878/step Wall: 102121, 0.00976878/step, 2.12064 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49218500 1940.6762 10424.8380 6861.1493 85.2056 -81534.7045 621.6720 0.0000 0.0000 24642.9695 -36958.1941 313.1661 -61601.1636 -36777.6850 310.8845 361.4757 368.5878 351151.4656 -12.4425 -12.1469 LDB: ============= START OF LOAD BALANCING ============== 102123 LDB: ============== END OF LOAD BALANCING =============== 102123 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102123 LDB: ============= START OF LOAD BALANCING ============== 102124 LDB: Largest compute 2466 load 0.045474 is 13.8% of average load 0.329956 LDB: Average compute 0.012387 is 3.8% of average load 0.329956 LDB: TIME 102124 LOAD: AVG 0.329956 MAX 0.357139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102124 LOAD: AVG 0.329956 MAX 0.357139 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102124 LOAD: AVG 0.329956 MAX 0.349249 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102124 LDB: =============== DONE WITH MIGRATION ================ 102124 Info: useSync: 1 useProxySync: 0 PRESSURE: 49219000 297.359 -187.626 -2.01504 -187.626 17.7733 -75.0129 -2.01504 -75.0129 54.0737 GPRESSURE: 49219000 379.351 -38.4444 -152.156 -203.103 -53.7984 -65.0764 -204.963 -30.6863 -34.0858 PRESSAVG: 49219000 36.4465 -53.4073 7.87495 -53.4073 -91.1506 -1.96652 7.87495 -1.96652 -9.16953 GPRESSAVG: 49219000 36.8021 -52.87 7.51517 -53.2742 -90.0335 -0.800356 7.76882 -1.32228 -9.10964 TIMING: 49219000 CPU: 102126, 0.00978925/step Wall: 102126, 0.00978926/step, 2.12372 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49219000 1879.5180 10424.2535 6838.4587 95.4145 -81570.9002 725.9617 0.0000 0.0000 24353.1248 -37254.1689 309.4827 -61607.2937 -37084.0477 309.6050 123.0685 97.1555 350141.7915 -21.2912 -20.7803 PRESSURE: 49219500 268.662 -96.9786 -200.948 -96.9786 30.5119 55.4837 -200.948 55.4837 168.149 GPRESSURE: 49219500 132.749 -55.1848 -227.245 -177.104 119.035 8.29874 -159.061 271.619 222.133 PRESSAVG: 49219500 49.7064 7.28384 1.92393 7.28384 -16.891 -66.6366 1.92393 -66.6366 23.1219 GPRESSAVG: 49219500 47.5468 9.17538 1.16287 8.01663 -15.9094 -66.5342 2.594 -67.2087 23.3047 TIMING: 49219500 CPU: 102131, 0.0097587/step Wall: 102131, 0.0097587/step, 2.11574 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49219500 1857.7069 10542.7179 6821.5465 87.9286 -81440.7937 593.8066 0.0000 0.0000 24151.3699 -37385.7172 306.9188 -61537.0872 -37204.1624 308.6821 155.7744 157.9725 350474.1222 18.6458 18.3140 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 -284.28 -143.588 414.039 -143.588 -77.0658 -356.144 414.039 -356.144 195.221 GPRESSURE: 49220000 -164.887 -117.278 312.895 -32.1447 -50.0169 -301.513 361.764 -327.858 83.2597 PRESSAVG: 49220000 50.0835 -14.4231 -27.1041 -14.4231 14.4365 -34.51 -27.1041 -34.51 -0.799713 GPRESSAVG: 49220000 52.4436 -13.539 -27.9942 -13.1724 16.0164 -34.2771 -26.7675 -34.5589 -0.0632819 TIMING: 49220000 CPU: 102136, 0.00975574/step Wall: 102136, 0.00975574/step, 2.11374 hours remaining, 3952.394531 MB of memory 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 1931.8193 10393.2030 6789.1808 87.0448 -81282.4812 488.6506 0.0000 0.0000 24497.8279 -37094.7547 311.3216 -61592.5826 -36919.7831 309.8406 -55.3751 -43.8812 350795.6189 21.2401 22.7989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49220000 LDB: ============= START OF LOAD BALANCING ============== 102139 LDB: ============== END OF LOAD BALANCING =============== 102139 LDB: =============== DONE WITH MIGRATION ================ 102139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102139 LDB: Largest compute 2632 load 0.044693 is 13.6% of average load 0.328907 LDB: Average compute 0.012373 is 3.8% of average load 0.328907 LDB: TIME 102139 LOAD: AVG 0.328907 MAX 0.354078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102139 LOAD: AVG 0.328907 MAX 0.354078 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102139 LOAD: AVG 0.328907 MAX 0.348301 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102139 LDB: =============== DONE WITH MIGRATION ================ 102139 Info: useSync: 1 useProxySync: 0 PRESSURE: 49220500 -50.6148 -1.26977 -50.2843 -1.26977 -316.428 -288.234 -50.2843 -288.234 -399.986 GPRESSURE: 49220500 -72.8955 11.9551 77.2759 35.9155 -270.276 -279.059 -15.58 -220.26 -404.921 PRESSAVG: 49220500 -78.5126 -18.0272 46.0924 -18.0272 20.3729 -54.5305 46.0924 -54.5305 3.15489 GPRESSAVG: 49220500 -76.9857 -18.905 44.392 -19.0152 20.3892 -53.464 46.742 -52.8599 2.89159 TIMING: 49220500 CPU: 102141, 0.00976579/step Wall: 102141, 0.00976579/step, 2.11456 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49220500 1963.5425 10358.0352 6815.3142 83.4126 -81618.0802 653.7244 0.0000 0.0000 24566.3272 -37177.7240 312.1921 -61744.0512 -36997.7305 310.2700 -255.6762 -249.3641 352076.0390 -18.3283 -17.9016 PRESSURE: 49221000 -175.203 -5.90084 150.215 -5.90084 -518.097 139.846 150.215 139.846 462.54 GPRESSURE: 49221000 -292.583 47.9134 106.821 -48.3783 -406.922 149.736 226.948 178.985 546.757 PRESSAVG: 49221000 -26.0254 -33.0498 -6.55344 -33.0498 11.2827 35.0007 -6.55344 35.0007 -1.66751 GPRESSAVG: 49221000 -24.5448 -32.1655 -6.53812 -33.7354 11.036 32.7379 -7.72993 33.9159 -2.74606 TIMING: 49221000 CPU: 102146, 0.00980538/step Wall: 102146, 0.00980538/step, 2.12178 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49221000 1917.4419 10515.1341 6848.1541 77.1208 -81444.7616 691.9293 0.0000 0.0000 24317.9918 -37076.9896 309.0362 -61394.9814 -36895.4716 310.7180 -76.9200 -50.9161 351978.2319 -5.4701 -5.4183 PRESSURE: 49221500 -495.683 -109.015 -227.132 -109.015 -949.157 -221.71 -227.132 -221.71 -332.933 GPRESSURE: 49221500 -566.161 -3.27857 -314.826 121.702 -935.906 -86.7724 -338.49 -109.42 -215.104 PRESSAVG: 49221500 -67.0535 29.4157 26.6158 29.4157 6.44088 -20.2244 26.6158 -20.2244 -1.50038 GPRESSAVG: 49221500 -69.5853 32.0696 26.1174 29.5908 7.37319 -19.2689 27.2725 -21.5055 -3.31807 TIMING: 49221500 CPU: 102151, 0.0097736/step Wall: 102151, 0.0097736/step, 2.11354 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49221500 1941.8041 10332.7620 6849.1485 98.1522 -81342.7274 465.7689 0.0000 0.0000 24308.9472 -37346.1444 308.9213 -61655.0916 -37168.1452 309.9959 -592.5908 -572.3903 351361.9033 -20.7043 -21.8434 LDB: ============= START OF LOAD BALANCING ============== 102155 LDB: ============== END OF LOAD BALANCING =============== 102155 LDB: =============== DONE WITH MIGRATION ================ 102155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102155 LDB: Largest compute 2528 load 0.044733 is 13.5% of average load 0.330802 LDB: Average compute 0.012428 is 3.8% of average load 0.330802 LDB: TIME 102155 LOAD: AVG 0.330802 MAX 0.3629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102155 LOAD: AVG 0.330802 MAX 0.3629 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102155 LOAD: AVG 0.330802 MAX 0.350269 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102155 LDB: =============== DONE WITH MIGRATION ================ 102155 Info: useSync: 1 useProxySync: 0 PRESSURE: 49222000 279.291 -53.7052 -105.789 -53.7052 162.785 236.388 -105.789 236.388 -480.8 GPRESSURE: 49222000 220.705 -109.051 -285.182 -58.2649 260.778 304.695 -116.249 131.05 -511.546 PRESSAVG: 49222000 -46.5563 19.3742 -13.9956 19.3742 63.0296 2.66682 -13.9956 2.66682 -16.501 GPRESSAVG: 49222000 -45.4545 18.5071 -13.015 19.3601 61.6232 -0.184028 -14.5391 4.39596 -15.0591 TIMING: 49222000 CPU: 102155, 0.0098065/step Wall: 102155, 0.0098065/step, 2.11929 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49222000 1918.3611 10473.3448 6850.2383 92.4020 -81475.3722 778.2325 0.0000 0.0000 24293.4902 -37069.3033 308.7248 -61362.7936 -36894.5156 309.3394 -12.9081 -10.0212 351031.3594 -0.0092 0.3698 PRESSURE: 49222500 209.921 -386.666 32.676 -386.666 351.893 -122.233 32.676 -122.233 295.458 GPRESSURE: 49222500 132.35 -327.443 -82.3914 -266.107 296.025 -141.789 240.485 71.6865 393.037 PRESSAVG: 49222500 8.49894 7.82644 -13.5963 7.82644 -32.5608 -44.7471 -13.5963 -44.7471 1.64599 GPRESSAVG: 49222500 6.64944 9.97861 -13.7021 5.04253 -32.3366 -44.8207 -12.469 -44.2251 3.36995 TIMING: 49222500 CPU: 102160, 0.00973398/step Wall: 102160, 0.00973398/step, 2.10227 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49222500 1970.2572 10450.5811 6839.3509 87.6566 -81832.3174 895.6864 0.0000 0.0000 24417.5666 -37171.2186 310.3016 -61588.7852 -36993.5859 310.2555 285.7573 273.8042 349324.3920 -7.4720 -7.4391 PRESSURE: 49223000 458.405 168.526 -256.471 168.526 299.067 308.884 -256.471 308.884 538.07 GPRESSURE: 49223000 466.273 190.186 -86.2035 244.428 349.579 394.152 -368.654 395.429 612.526 PRESSAVG: 49223000 -48.3057 46.5423 38.9235 46.5423 50.3168 -22.3536 38.9235 -22.3536 2.70409 GPRESSAVG: 49223000 -47.7705 46.0354 38.9963 48.0586 49.0657 -22.1186 38.2784 -24.8319 1.02373 TIMING: 49223000 CPU: 102165, 0.00973795/step Wall: 102165, 0.00973794/step, 2.10177 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49223000 1848.0076 10449.4364 6829.9818 88.8515 -81419.6429 772.7247 0.0000 0.0000 24502.7378 -36927.9032 311.3840 -61430.6410 -36755.8919 309.6496 431.8475 476.1259 352713.5688 1.5718 0.7730 LDB: ============= START OF LOAD BALANCING ============== 102170 LDB: ============== END OF LOAD BALANCING =============== 102170 LDB: =============== DONE WITH MIGRATION ================ 102170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102171 LDB: Largest compute 2528 load 0.046699 is 14.2% of average load 0.329883 LDB: Average compute 0.012385 is 3.8% of average load 0.329883 LDB: TIME 102171 LOAD: AVG 0.329883 MAX 0.360876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102171 LOAD: AVG 0.329883 MAX 0.360876 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102171 LOAD: AVG 0.329883 MAX 0.349017 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102171 LDB: =============== DONE WITH MIGRATION ================ 102171 Info: useSync: 1 useProxySync: 0 PRESSURE: 49223500 100.833 -31.0055 149.423 -31.0055 21.717 25.1242 149.423 25.1242 -494.923 GPRESSURE: 49223500 -85.6182 116.356 8.45607 -33.2528 173.51 59.8945 200.26 116.655 -350.074 PRESSAVG: 49223500 17.7308 49.8383 55.8718 49.8383 -45.4094 -38.6108 55.8718 -38.6108 16.0137 GPRESSAVG: 49223500 17.5987 49.5434 55.8586 48.0161 -43.793 -36.7274 56.3553 -37.8106 15.801 TIMING: 49223500 CPU: 102170, 0.00969551/step Wall: 102170, 0.00969551/step, 2.09127 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49223500 1942.2089 10423.7038 6871.0933 84.8465 -81351.7960 624.1863 0.0000 0.0000 24317.5243 -37088.2329 309.0303 -61405.7572 -36914.1990 309.9746 -124.1244 -87.3941 352152.1157 -3.8883 -3.4645 PRESSURE: 49224000 -269.651 -45.1897 155.713 -45.1897 -192.256 361.596 155.713 361.596 -656.95 GPRESSURE: 49224000 -112.769 -116.609 198.468 56.437 -297.999 97.6084 210.4 465.561 -648.408 PRESSAVG: 49224000 17.1546 63.8725 20.1912 63.8725 68.9073 12.0541 20.1912 12.0541 11.9771 GPRESSAVG: 49224000 17.3397 64.0079 21.1095 63.541 68.55 11.705 19.9489 12.6899 13.6782 TIMING: 49224000 CPU: 102175, 0.00967564/step Wall: 102175, 0.00967564/step, 2.08564 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49224000 1900.0044 10455.6424 6808.5095 86.7106 -81509.3268 749.0849 0.0000 0.0000 24511.7210 -36997.6540 311.4981 -61509.3750 -36809.1023 309.8380 -372.9524 -353.0587 352619.8244 32.6796 33.1893 PRESSURE: 49224500 -218.155 -122.895 163.302 -122.895 195.507 -55.138 163.302 -55.138 473.811 GPRESSURE: 49224500 -183.02 -102.133 204.159 -30.1256 272.898 -104.795 130.591 -78.6871 430.802 PRESSAVG: 49224500 -7.61449 18.7771 31.7246 18.7771 25.309 -14.6599 31.7246 -14.6599 -3.81212 GPRESSAVG: 49224500 -6.55634 18.2255 32.5971 19.1151 24.9266 -15.4897 30.7438 -13.6838 -1.98416 TIMING: 49224500 CPU: 102180, 0.00972798/step Wall: 102180, 0.00972799/step, 2.09557 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49224500 1902.9779 10574.5413 6838.8572 92.2579 -81237.2963 740.1104 0.0000 0.0000 24293.0970 -36795.4546 308.7198 -61088.5516 -36627.4512 311.1110 150.3876 173.5602 351427.7898 4.6275 5.4620 LDB: ============= START OF LOAD BALANCING ============== 102186 LDB: ============== END OF LOAD BALANCING =============== 102186 LDB: =============== DONE WITH MIGRATION ================ 102186 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102186 LDB: Largest compute 98 load 0.044822 is 13.6% of average load 0.329878 LDB: Average compute 0.012463 is 3.8% of average load 0.329878 LDB: TIME 102186 LOAD: AVG 0.329878 MAX 0.354448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102186 LOAD: AVG 0.329878 MAX 0.354448 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102186 LOAD: AVG 0.329878 MAX 0.349269 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102186 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102186 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 150.06 -132.251 46.8134 -132.251 383.614 -106.117 46.8134 -106.117 102.383 GPRESSURE: 49225000 197.173 -143.871 -92.3544 -148.626 342 -213.313 26.3026 -349.584 200.256 PRESSAVG: 49225000 12.8135 31.9387 51.1236 31.9387 5.93523 -27.7206 51.1236 -27.7206 -15.2052 GPRESSAVG: 49225000 13.3444 31.6142 50.2153 33.1355 4.7236 -27.8187 54.168 -29.2527 -15.4857 TIMING: 49225000 CPU: 102185, 0.00980026/step Wall: 102185, 0.00980026/step, 2.10978 hours remaining, 3952.394531 MB of memory 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 1897.6177 10559.7068 6866.4809 87.4012 -81459.3116 820.4135 0.0000 0.0000 24467.4891 -36760.2024 310.9360 -61227.6915 -36585.8339 312.1357 212.0190 246.4763 351486.2072 1.1812 0.8608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49225000 PRESSURE: 49225500 260.906 -183.138 -200.163 -183.138 543.877 451.218 -200.163 451.218 -649.357 GPRESSURE: 49225500 205.08 -211.672 -351.564 -182.302 434.584 421.205 -133.732 580.048 -399.923 PRESSAVG: 49225500 12.9194 30.5217 44.3065 30.5217 31.4264 -43.7531 44.3065 -43.7531 17.5947 GPRESSAVG: 49225500 13.93 30.6515 43.7733 30.696 33.4941 -43.2442 41.4796 -41.9618 18.2267 TIMING: 49225500 CPU: 102190, 0.00965847/step Wall: 102190, 0.00965847/step, 2.07791 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49225500 1941.5523 10451.0761 6802.8774 92.0893 -81508.2041 643.2438 0.0000 0.0000 24318.6578 -37258.7074 309.0447 -61577.3652 -37080.5308 311.0027 51.8085 79.9135 348885.8277 20.6468 21.8836 PRESSURE: 49226000 -12.0359 143.792 233.682 143.792 -28.977 182.216 233.682 182.216 75.8797 GPRESSURE: 49226000 -172.155 145.672 237.967 144.126 58.159 13.0587 19.4598 244.423 129.069 PRESSAVG: 49226000 -0.712383 -19.4316 4.61681 -19.4316 -16.6 -32.6536 4.61681 -32.6536 18.1956 GPRESSAVG: 49226000 -1.1835 -21.3861 5.56318 -20.7143 -17.4137 -32.7008 4.12448 -32.0043 17.6455 TIMING: 49226000 CPU: 102194, 0.00974098/step Wall: 102194, 0.00974098/step, 2.09431 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49226000 1938.3974 10413.9795 6872.2535 94.7630 -81369.5125 537.3579 0.0000 0.0000 24512.7834 -36999.9778 311.5116 -61512.7612 -36816.5893 310.1284 11.6222 5.0243 349460.2089 0.2944 -0.3172 PRESSURE: 49226500 61.2746 -382.512 1.09384 -382.512 -64.1372 -36.1615 1.09384 -36.1615 -176.111 GPRESSURE: 49226500 -63.3757 -404.677 34.5685 -230.388 93.5601 40.6034 96.5218 -5.3663 -139.266 PRESSAVG: 49226500 16.026 -8.55301 -41.8548 -8.55301 -39.5339 -62.7226 -41.8548 -62.7226 19.5432 GPRESSAVG: 49226500 14.8163 -8.93225 -43.2182 -6.50293 -41.339 -62.8628 -39.8399 -63.7813 19.3967 TIMING: 49226500 CPU: 102199, 0.00975209/step Wall: 102199, 0.00975209/step, 2.09534 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49226500 1862.6600 10493.2855 6846.4935 86.1718 -81241.9554 482.9795 0.0000 0.0000 24215.5918 -37254.7732 307.7349 -61470.3650 -37082.2284 309.4768 -59.6579 -36.3605 350428.5896 -1.3216 -2.3753 LDB: ============= START OF LOAD BALANCING ============== 102201 LDB: ============== END OF LOAD BALANCING =============== 102201 LDB: =============== DONE WITH MIGRATION ================ 102201 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102202 LDB: Largest compute 2527 load 0.045243 is 13.6% of average load 0.332096 LDB: Average compute 0.012475 is 3.8% of average load 0.332096 LDB: TIME 102202 LOAD: AVG 0.332096 MAX 0.365903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102202 LOAD: AVG 0.332096 MAX 0.365903 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102202 LOAD: AVG 0.332096 MAX 0.351552 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102202 LDB: =============== DONE WITH MIGRATION ================ 102202 Info: useSync: 1 useProxySync: 0 PRESSURE: 49227000 -195.518 92.9055 288.555 92.9055 -187.175 -101.072 288.555 -101.072 287.439 GPRESSURE: 49227000 -32.3085 -83.5483 212.07 16.8887 -162.143 -182.936 227.084 78.5623 167.157 PRESSAVG: 49227000 22.4905 16.5598 42.3265 16.5598 -7.11118 -73.8875 42.3265 -73.8875 13.616 GPRESSAVG: 49227000 23.4484 17.3351 43.0764 17.157 -7.53581 -74.4148 43.6234 -74.5735 12.513 TIMING: 49227000 CPU: 102204, 0.00981648/step Wall: 102204, 0.00981648/step, 2.10782 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49227000 1864.2894 10461.6539 6831.7107 89.7113 -81601.2125 605.4853 0.0000 0.0000 24469.6751 -37278.6868 310.9638 -61748.3619 -37094.3095 309.4666 -31.7516 -9.0985 349659.4460 9.6651 9.4752 PRESSURE: 49227500 -469.466 -255.749 40.051 -255.749 229.107 236.452 40.051 236.452 -9.10486 GPRESSURE: 49227500 -247.469 -344.051 28.1048 -239.745 249.488 360.744 -102.248 110.173 -119.357 PRESSAVG: 49227500 -14.7548 43.1399 40.6309 43.1399 -31.2156 -30.1881 40.6309 -30.1881 12.9304 GPRESSAVG: 49227500 -14.1658 44.0646 40.1464 43.258 -32.503 -29.1333 39.86 -31.2231 13.8131 TIMING: 49227500 CPU: 102209, 0.00970231/step Wall: 102209, 0.00970231/step, 2.08195 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49227500 1982.8460 10479.8671 6853.6722 88.7090 -81462.0101 589.5430 0.0000 0.0000 24297.8851 -37169.4877 308.7807 -61467.3728 -36988.7026 309.5683 -83.1547 -39.1128 350223.8939 -11.0134 -10.9519 PRESSURE: 49228000 -443.48 40.7058 -232.036 40.7058 -545.068 90.4678 -232.036 90.4678 -13.9694 GPRESSURE: 49228000 -259.339 7.35025 -73.1733 3.90953 -538.149 -54.4465 -490.818 25.1211 -87.5281 PRESSAVG: 49228000 35.6663 20.2083 41.2683 20.2083 -46.612 -36.156 41.2683 -36.156 -17.3015 GPRESSAVG: 49228000 36.3524 19.0714 41.0805 21.3869 -43.626 -36.414 41.6981 -34.0634 -17.7395 TIMING: 49228000 CPU: 102214, 0.00972096/step Wall: 102214, 0.00972096/step, 2.08461 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49228000 1879.7888 10455.0971 6926.4920 81.2913 -81245.1473 380.6636 0.0000 0.0000 24319.0781 -37202.7365 309.0500 -61521.8146 -37028.3948 309.6172 -334.1726 -295.0052 350136.0574 -9.4157 -8.3377 LDB: ============= START OF LOAD BALANCING ============== 102217 LDB: ============== END OF LOAD BALANCING =============== 102217 LDB: =============== DONE WITH MIGRATION ================ 102217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102217 LDB: Largest compute 2527 load 0.047083 is 14.3% of average load 0.329351 LDB: Average compute 0.012485 is 3.8% of average load 0.329351 LDB: TIME 102217 LOAD: AVG 0.329351 MAX 0.359489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102217 LOAD: AVG 0.329351 MAX 0.359489 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102217 LOAD: AVG 0.329351 MAX 0.348756 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102217 LDB: =============== DONE WITH MIGRATION ================ 102217 Info: useSync: 1 useProxySync: 0 PRESSURE: 49228500 388.934 -53.7773 221.143 -53.7773 308.665 -217.013 221.143 -217.013 -3.62639 GPRESSURE: 49228500 317.857 -31.8832 226.79 -1.08236 405.553 -352.539 264.239 -101.044 10.2497 PRESSAVG: 49228500 23.212 -19.2667 51.2686 -19.2667 6.39873 -64.6177 51.2686 -64.6177 10.5089 GPRESSAVG: 49228500 22.554 -18.8723 51.834 -17.965 5.79573 -64.079 51.9318 -63.453 9.9154 TIMING: 49228500 CPU: 102219, 0.00973737/step Wall: 102219, 0.00973738/step, 2.08677 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49228500 1914.6277 10443.9948 6793.1462 98.2824 -81243.7659 656.7598 0.0000 0.0000 24469.9220 -36867.0331 310.9670 -61336.9552 -36684.8591 311.0248 231.3244 244.5532 350370.6094 13.3732 12.7551 PRESSURE: 49229000 -433.659 278.168 225.009 278.168 19.8171 209.174 225.009 209.174 -9.3144 GPRESSURE: 49229000 -261.351 155.483 124.513 278.036 -38.3343 142.352 29.6059 290.675 -117.475 PRESSAVG: 49229000 50.6659 96.7179 43.8532 96.7179 -27.1918 -23.3439 43.8532 -23.3439 23.3915 GPRESSAVG: 49229000 52.6664 97.3954 43.8945 97.249 -27.383 -23.3887 39.7631 -25.8939 22.6172 TIMING: 49229000 CPU: 102224, 0.0097074/step Wall: 102224, 0.00970739/step, 2.079 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49229000 1893.9446 10263.1364 6846.9406 91.1067 -80998.9856 469.4141 0.0000 0.0000 24336.5771 -37097.8661 309.2724 -61434.4433 -36911.6732 310.0847 -141.0520 -139.0532 351254.1241 15.6219 15.9669 PRESSURE: 49229500 -115.548 -144.701 -245.077 -144.701 30.0383 -421.212 -245.077 -421.212 -150.941 GPRESSURE: 49229500 -23.9327 -231.482 -95.5703 -92.8524 69.5013 -319.508 -369.898 -186.16 -178.461 PRESSAVG: 49229500 45.3731 29.9317 30.9469 29.9317 -99.4387 -47.3147 30.9469 -47.3147 -13.3368 GPRESSAVG: 49229500 46.2244 28.3869 30.667 28.7998 -97.3568 -45.9537 32.6375 -46.5997 -14.8129 TIMING: 49229500 CPU: 102228, 0.00976559/step Wall: 102228, 0.00976559/step, 2.09011 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49229500 1944.8821 10467.1126 6894.5672 77.8713 -81410.2428 532.5951 0.0000 0.0000 24300.5402 -37192.6742 308.8144 -61493.2144 -37026.0591 309.4663 -78.8170 -44.2975 349158.2858 -22.4675 -21.9818 LDB: ============= START OF LOAD BALANCING ============== 102233 LDB: ============== END OF LOAD BALANCING =============== 102233 LDB: =============== DONE WITH MIGRATION ================ 102233 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102233 LDB: Largest compute 2527 load 0.044978 is 13.6% of average load 0.330078 LDB: Average compute 0.012466 is 3.8% of average load 0.330078 LDB: TIME 102233 LOAD: AVG 0.330078 MAX 0.358171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102233 LOAD: AVG 0.330078 MAX 0.358171 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102233 LOAD: AVG 0.330078 MAX 0.34909 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102233 LDB: =============== DONE WITH MIGRATION ================ 102233 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 57.9102 -242.309 -13.553 -242.309 -348.343 -400.937 -13.553 -400.937 -391.949 GPRESSURE: 49230000 35.6366 -7.40546 -51.8221 -302.184 -334.838 -432.317 41.0336 -281.627 -301.206 PRESSAVG: 49230000 24.4904 27.2112 -12.1653 27.2112 -8.19866 -28.1056 -12.1653 -28.1056 6.60454 GPRESSAVG: 49230000 26.0941 26.5897 -14.3681 29.2119 -7.75902 -29.8372 -11.8229 -26.1433 6.05135 TIMING: 49230000 CPU: 102233, 0.00995369/step Wall: 102233, 0.00995369/step, 2.12898 hours remaining, 3952.394531 MB of memory 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 1938.7954 10607.7012 6883.6421 92.5380 -81196.0238 621.6414 0.0000 0.0000 24516.3592 -36535.3465 311.5571 -61051.7057 -36356.8653 310.4809 -227.4608 -200.1358 351938.8228 7.6321 8.1288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49230000 PRESSURE: 49230500 -321.018 -215.242 -86.0495 -215.242 -49.9293 101.642 -86.0495 101.642 87.0164 GPRESSURE: 49230500 -202.405 -224.908 -27.2633 -133.214 22.9166 147.14 -19.8618 23.5873 -0.191519 PRESSAVG: 49230500 -19.2047 27.4459 -6.84126 27.4459 -47.3036 -9.1849 -6.84126 -9.1849 21.103 GPRESSAVG: 49230500 -18.2492 25.0616 -5.66014 27.1826 -45.2801 -10.0384 -6.75624 -11.0312 20.747 TIMING: 49230500 CPU: 102238, 0.00984754/step Wall: 102238, 0.00984754/step, 2.10491 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49230500 1949.8970 10420.7553 6882.9030 87.0172 -81558.3591 645.1287 0.0000 0.0000 24685.4750 -36887.1829 313.7062 -61572.6579 -36698.5132 311.7057 -94.6436 -59.8935 349909.3555 -15.1351 -14.2608 PRESSURE: 49231000 -206.359 179.861 -268.657 179.861 491.044 -72.2236 -268.657 -72.2236 -171.277 GPRESSURE: 49231000 -107.501 280.242 -379.706 67.8302 466.072 -97.1545 -153.253 -308.437 -185.384 PRESSAVG: 49231000 -46.4944 -27.9798 1.41918 -27.9798 -34.1683 -24.8879 1.41918 -24.8879 -14.6607 GPRESSAVG: 49231000 -47.4882 -26.9093 1.41363 -28.4877 -33.9846 -25.6405 0.9177 -25.3615 -12.0232 TIMING: 49231000 CPU: 102243, 0.00984489/step Wall: 102243, 0.0098449/step, 2.10298 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49231000 1880.7956 10486.8954 6789.5683 88.5759 -81497.3375 839.5460 0.0000 0.0000 24444.8495 -36967.1068 310.6483 -61411.9563 -36782.3873 310.7897 37.8026 57.7290 350443.4073 -31.7744 -31.1653 LDB: ============= START OF LOAD BALANCING ============== 102248 LDB: ============== END OF LOAD BALANCING =============== 102248 LDB: =============== DONE WITH MIGRATION ================ 102248 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102249 LDB: Largest compute 2632 load 0.043894 is 13.3% of average load 0.330384 LDB: Average compute 0.012427 is 3.8% of average load 0.330384 LDB: TIME 102249 LOAD: AVG 0.330384 MAX 0.352542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102249 LOAD: AVG 0.330384 MAX 0.352542 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102249 LOAD: AVG 0.330384 MAX 0.348686 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102249 LDB: =============== DONE WITH MIGRATION ================ 102249 Info: useSync: 1 useProxySync: 0 PRESSURE: 49231500 123.756 251.05 23.7935 251.05 129.955 -218.123 23.7935 -218.123 757.741 GPRESSURE: 49231500 215.373 256.63 51.2728 414.826 189.936 -87.4213 -61.3273 -419.721 657.31 PRESSAVG: 49231500 -42.4891 39.6655 0.145067 39.6655 -2.9122 24.2258 0.145067 24.2258 6.49022 GPRESSAVG: 49231500 -41.7635 38.7882 -0.0726602 40.0466 -3.407 27.5437 -0.414409 20.4659 5.45909 TIMING: 49231500 CPU: 102248, 0.00975302/step Wall: 102248, 0.00975301/step, 2.082 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49231500 1877.8147 10453.7025 6849.6731 87.5163 -81505.7512 804.9313 0.0000 0.0000 24592.3029 -36839.8105 312.5222 -61432.1133 -36661.7202 311.1651 337.1506 354.2064 350581.4042 -12.9704 -13.2372 PRESSURE: 49232000 433.978 38.2789 252.959 38.2789 297.64 233.235 252.959 233.235 292.42 GPRESSURE: 49232000 338.853 74.7698 276.608 231.831 330.711 233.995 162.488 310.968 385.503 PRESSAVG: 49232000 -15.9235 47.8293 -2.87601 47.8293 32.2521 50.6242 -2.87601 50.6242 43.6936 GPRESSAVG: 49232000 -15.9945 46.5616 -2.51012 49.3786 32.6759 49.244 -4.73466 50.0608 44.4505 TIMING: 49232000 CPU: 102253, 0.00968161/step Wall: 102253, 0.00968162/step, 2.06541 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49232000 1868.9378 10433.7051 6797.5963 88.3384 -81684.7191 1058.5120 0.0000 0.0000 24318.7722 -37118.8573 309.0461 -61437.6295 -36946.8719 310.2798 341.3462 351.6889 351113.9722 20.0074 20.3773 PRESSURE: 49232500 102.834 -189.93 28.7911 -189.93 337.049 -68.0731 28.7911 -68.0731 687.239 GPRESSURE: 49232500 181.873 -103.904 60.2906 -28.3295 351.47 -63.0672 -86.1559 -41.9694 637.832 PRESSAVG: 49232500 1.85005 10.9015 -10.6214 10.9015 -11.5533 35.0979 -10.6214 35.0979 -12.4387 GPRESSAVG: 49232500 1.61227 13.1779 -10.6908 8.89269 -11.9987 32.8292 -9.24236 36.4588 -13.1359 TIMING: 49232500 CPU: 102258, 0.00979088/step Wall: 102258, 0.00979088/step, 2.08736 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49232500 1864.2388 10392.8940 6888.5629 95.6086 -81627.6975 912.7830 0.0000 0.0000 24450.7817 -37022.8284 310.7237 -61473.6101 -36834.4957 309.5473 375.7073 390.3919 350113.2423 -7.3807 -7.8408 LDB: ============= START OF LOAD BALANCING ============== 102264 LDB: ============== END OF LOAD BALANCING =============== 102264 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102264 LDB: ============= START OF LOAD BALANCING ============== 102264 LDB: Largest compute 2632 load 0.041893 is 12.7% of average load 0.330617 LDB: Average compute 0.012445 is 3.8% of average load 0.330617 LDB: TIME 102264 LOAD: AVG 0.330617 MAX 0.35999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102264 LOAD: AVG 0.330617 MAX 0.35999 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102264 LOAD: AVG 0.330617 MAX 0.350266 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102264 LDB: =============== DONE WITH MIGRATION ================ 102264 Info: useSync: 1 useProxySync: 0 PRESSURE: 49233000 -392.023 -139.101 -124.98 -139.101 124.995 -116.245 -124.98 -116.245 -391.106 GPRESSURE: 49233000 -249.097 -175.758 -88.7231 -66.3952 96.8471 -153.084 -67.6334 151.127 -388.355 PRESSAVG: 49233000 21.0337 -13.6846 16.4812 -13.6846 19.7328 20.4103 16.4812 20.4103 17.4986 GPRESSAVG: 49233000 21.24 -15.0415 17.1275 -13.0729 20.1689 19.1655 16.692 21.6592 17.3109 TIMING: 49233000 CPU: 102263, 0.00975402/step Wall: 102263, 0.00975402/step, 2.07815 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49233000 1904.1735 10504.6911 6889.7735 86.4200 -81665.4375 834.9901 0.0000 0.0000 24394.5535 -37050.8357 310.0092 -61445.3892 -36877.2754 310.2898 -219.3780 -180.2019 350289.5890 19.4217 19.5733 PRESSURE: 49233500 253.796 53.2739 57.8286 53.2739 379.941 -41.4517 57.8286 -41.4517 -12.9449 GPRESSURE: 49233500 278.187 130.142 -75.0218 194.349 411.281 -52.3023 134.909 -97.3434 19.7774 PRESSAVG: 49233500 -4.21838 -15.0861 62.6007 -15.0861 -40.051 29.8053 62.6007 29.8053 -15.9711 GPRESSAVG: 49233500 -4.13132 -15.5262 60.3211 -15.4814 -38.551 30.5137 61.5452 28.6035 -16.2752 TIMING: 49233500 CPU: 102268, 0.00970734/step Wall: 102268, 0.00970734/step, 2.06685 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49233500 1894.8694 10457.6128 6891.8818 88.9465 -81449.4216 751.6195 0.0000 0.0000 24167.7867 -37196.7049 307.1274 -61364.4916 -37012.5421 310.3618 206.9308 236.4151 350205.7915 -20.0802 -19.6525 PRESSURE: 49234000 245.139 -41.9536 102.224 -41.9536 190.008 519.206 102.224 519.206 92.0088 GPRESSURE: 49234000 122.821 -89.6421 69.7325 50.7113 285.26 422.149 233.696 278.072 163.135 PRESSAVG: 49234000 -78.0434 1.76106 75.3307 1.76106 31.628 -62.0366 75.3307 -62.0366 -16.1833 GPRESSAVG: 49234000 -76.4992 0.594611 74.4314 2.23863 31.8849 -59.4916 73.2655 -61.0351 -16.265 TIMING: 49234000 CPU: 102273, 0.00982226/step Wall: 102273, 0.00982226/step, 2.08996 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49234000 1969.6163 10488.4582 6860.7774 87.1106 -81465.5873 727.3924 0.0000 0.0000 24251.7978 -37080.4346 308.1950 -61332.2324 -36901.2907 309.2634 175.7188 190.4056 351307.8330 -20.8662 -20.2931 PRESSURE: 49234500 174.29 329.392 -321.282 329.392 367.594 -37.4433 -321.282 -37.4433 341.934 GPRESSURE: 49234500 134.739 270.83 -260.48 235.552 462.64 -54.7789 -331.696 15.2187 350.063 PRESSAVG: 49234500 -78.0646 8.06141 75.1873 8.06141 50.1853 7.08447 75.1873 7.08447 -27.0952 GPRESSAVG: 49234500 -77.7731 8.76874 75.0914 8.12075 51.3339 6.41779 75.7032 6.70858 -27.2079 TIMING: 49234500 CPU: 102277, 0.00987241/step Wall: 102277, 0.00987241/step, 2.09926 hours remaining, 3952.394531 MB of memory in use. ENERGY: 49234500 1937.2812 10482.4454 6893.4845 84.3195 -81710.8724 917.1640 0.0000 0.0000 24420.1468 -36976.0310 310.3344 -61396.1778 -36799.7623 309.6705 294.6062 315.8140 350407.7566 -18.3248 -17.8824 LDB: ============= START OF LOAD BALANCING ============== 102280 LDB: ============== END OF LOAD BALANCING =============== 102280 LDB: =============== DONE WITH MIGRATION ================ 102280 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102280 LDB: Largest compute 2527 load 0.046170 is 14.0% of average load 0.328749 LDB: Average compute 0.012419 is 3.8% of average load 0.328749 LDB: TIME 102280 LOAD: AVG 0.328749 MAX 0.359139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.39 MB LDB: TIME 102280 LOAD: AVG 0.328749 MAX 0.359139 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: TIME 102280 LOAD: AVG 0.328749 MAX 0.347715 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.39 MB LDB: ============== END OF LOAD BALANCING =============== 102280 LDB: =============== DONE WITH MIGRATION ================ 102280 Info: useSync: 1 useProxySync: 0 PRESSURE: 49235000 452.112 -166.792 -89.2192 -166.792 349.066 90.5876 -89.2192 90.5876 394.963 GPRESSURE: 49235000 455.149 -263.396 -231.115 -292.311 444.449 61.1418 174.176 63.6112 373.276 PRESSAVG: 49235000 -39.3578 -15.1241 -0.240876 -15.1241 29.1263 -49.6471 -0.240876 -49.6471 6.84987 GPRESSAVG: 49235000 -39.5586 -15.1292 -1.21046 -14.3355 30.1835 -50.4933 -0.398063 -49.6169 7.45767 TIMING: 49235000 CPU: 102282, 0.00978552/step Wall: 102282, 0.00978552/step, 2.07942 hours remaining, 3952.523438 MB of memory 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 1908.4119 10398.0091 6845.0050 90.2502 -82153.5446 1054.4694 0.0000 0.0000 24571.4515 -37285.9475 312.2572 -61857.3990 -37097.5796 311.0013 398.7138 424.2912 349547.7615 -1.1272 -0.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49235000 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: 49235500 -681.885 -203.895 102.615 -203.895 -107.518 -76.8801 102.615 -76.8801 195.114 GPRESSURE: 49235500 -541.761 -288.273 299.922 -127.213 -203.385 -145.195 -28.1257 -126.679 243.489 PRESSAVG: 49235500 17.4927 -33.6406 -12.2738 -33.6406 33.0738 -22.5982 -12.2738 -22.5982 -1.0642 GPRESSAVG: 49235500 16.7385 -33.6694 -12.1768 -34.5804 31.8547 -21.2732 -12.7504 -25.4531 -1.16211 TIMING: 49235500 CPU: 102287, 0.00979573/step Wall: 102287, 0.00979573/step, 2.08023 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49235500 1969.3268 10399.2704 6891.3988 92.4560 -81686.3706 648.1525 0.0000 0.0000 24351.7105 -37334.0557 309.4647 -61685.7662 -37153.5920 310.6202 -198.0963 -167.2191 349912.4037 16.5008 15.8104 PRESSURE: 49236000 407.188 3.38667 -90.9205 3.38667 510.211 -185.609 -90.9205 -185.609 64.4807 GPRESSURE: 49236000 250.917 73.688 -117.791 -27.1355 557.87 -66.1749 -187.34 -2.20615 198.088 PRESSAVG: 49236000 21.0776 61.4703 97.1578 61.4703 30.4752 -22.1149 97.1578 -22.1149 30.5559 GPRESSAVG: 49236000 20.7809 62.4195 95.5769 61.2691 30.3037 -22.221 97.9309 -20.8649 30.9652 TIMING: 49236000 CPU: 102292, 0.00971918/step Wall: 102292, 0.00971918/step, 2.06263 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49236000 1950.8034 10330.4552 6813.3317 84.3460 -81613.1148 758.3442 0.0000 0.0000 24350.1620 -37325.6723 309.4450 -61675.8343 -37153.7554 310.0390 327.2933 335.6251 349123.1531 27.3696 27.3499 LDB: ============= START OF LOAD BALANCING ============== 102295 LDB: ============== END OF LOAD BALANCING =============== 102295 LDB: =============== DONE WITH MIGRATION ================ 102295 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102296 LDB: Largest compute 2514 load 0.045989 is 13.9% of average load 0.331151 LDB: Average compute 0.012439 is 3.8% of average load 0.331151 LDB: TIME 102296 LOAD: AVG 0.331151 MAX 0.359402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102296 LOAD: AVG 0.331151 MAX 0.359402 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102296 LOAD: AVG 0.331151 MAX 0.350713 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102296 LDB: =============== DONE WITH MIGRATION ================ 102296 Info: useSync: 1 useProxySync: 0 PRESSURE: 49236500 84.5379 218.179 97.0192 218.179 48.3611 363.165 97.0192 363.165 -735.348 GPRESSURE: 49236500 117.373 69.2481 20.9674 243.28 87.6601 249.283 124.789 280.716 -681.675 PRESSAVG: 49236500 51.0666 31.7709 11.8121 31.7709 -31.5467 28.1755 11.8121 28.1755 -9.23846 GPRESSAVG: 49236500 52.6168 34.2873 13.0538 32.0686 -30.4598 26.7776 9.56234 29.9219 -11.0065 TIMING: 49236500 CPU: 102297, 0.00973781/step Wall: 102297, 0.00973781/step, 2.06523 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49236500 2008.8399 10272.8131 6865.1443 91.3711 -81341.3250 569.4618 0.0000 0.0000 24344.7219 -37188.9729 309.3759 -61533.6949 -37021.1387 309.4357 -200.8163 -158.8805 349527.8572 3.4271 3.7168 PRESSURE: 49237000 -180.94 218.63 -171.926 218.63 -533.131 136.796 -171.926 136.796 -542.239 GPRESSURE: 49237000 -111.266 212.886 -98.6419 184.498 -488.567 180.818 62.091 93.9831 -580.66 PRESSAVG: 49237000 36.4831 24.1639 43.8033 24.1639 -32.4894 1.4677 43.8033 1.4677 9.47604 GPRESSAVG: 49237000 36.0261 23.0088 44.9544 22.7207 -32.0738 2.95228 43.5297 3.95725 12.0093 TIMING: 49237000 CPU: 102302, 0.00964193/step Wall: 102302, 0.00964193/step, 2.04355 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49237000 1909.8298 10413.2942 6875.3014 83.8182 -81508.5759 723.6567 0.0000 0.0000 24359.5191 -37143.1565 309.5639 -61502.6756 -36959.5190 310.9623 -418.7701 -393.4974 351244.7858 4.4899 5.3205 PRESSURE: 49237500 -248.756 -106.598 -57.3157 -106.598 -348.213 206.313 -57.3157 206.313 244.457 GPRESSURE: 49237500 -368.575 -86.9669 -6.2018 -75.6084 -208.707 44.348 -214.474 191.013 258.204 PRESSAVG: 49237500 41.5636 -0.855213 -7.14175 -0.855213 -38.0232 30.5387 -7.14175 30.5387 -20.9736 GPRESSAVG: 49237500 41.449 -0.926789 -5.98817 0.155007 -36.9267 29.422 -7.09056 28.7128 -21.0159 TIMING: 49237500 CPU: 102307, 0.00962704/step Wall: 102307, 0.00962704/step, 2.03906 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49237500 1846.0886 10366.5098 6844.6443 92.2839 -81303.1392 510.6365 0.0000 0.0000 24387.1866 -37255.7896 309.9155 -61642.9762 -37077.6756 309.1578 -117.5040 -106.3595 352384.7395 -5.8111 -5.4979 LDB: ============= START OF LOAD BALANCING ============== 102311 LDB: ============== END OF LOAD BALANCING =============== 102311 LDB: =============== DONE WITH MIGRATION ================ 102311 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102311 LDB: Largest compute 100 load 0.045566 is 13.8% of average load 0.329604 LDB: Average compute 0.012412 is 3.8% of average load 0.329604 LDB: TIME 102311 LOAD: AVG 0.329604 MAX 0.359148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102311 LOAD: AVG 0.329604 MAX 0.359148 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102311 LOAD: AVG 0.329604 MAX 0.347774 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102311 LDB: =============== DONE WITH MIGRATION ================ 102311 Info: useSync: 1 useProxySync: 0 PRESSURE: 49238000 959.655 119.834 -9.50034 119.834 248.495 369.366 -9.50034 369.366 172.47 GPRESSURE: 49238000 1036.99 175.368 53.412 -105.825 192.128 207.476 -17.3184 201.286 212.044 PRESSAVG: 49238000 53.8637 -0.507396 55.9166 -0.507396 -94.5346 -33.9598 55.9166 -33.9598 29.5562 GPRESSAVG: 49238000 55.1879 0.26801 55.5613 -0.331018 -94.064 -32.9369 54.1264 -32.7343 29.2529 TIMING: 49238000 CPU: 102312, 0.00971595/step Wall: 102312, 0.00971595/step, 2.05654 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49238000 1843.9041 10367.2667 6838.3309 95.0729 -81540.1496 794.4869 0.0000 0.0000 24495.1599 -37105.9283 311.2877 -61601.0882 -36912.2816 309.7067 460.2070 480.3870 351185.0271 -3.7049 -3.2077 PRESSURE: 49238500 -77.2484 -248.771 -9.48289 -248.771 82.8814 -112.822 -9.48289 -112.822 -535.234 GPRESSURE: 49238500 -56.345 -26.713 -120.875 -473.154 176.421 -114.244 135.504 -55.5594 -547.873 PRESSAVG: 49238500 17.4925 -5.68096 -33.8765 -5.68096 0.278008 -72.484 -33.8765 -72.484 -9.08098 GPRESSAVG: 49238500 17.4598 -6.45708 -35.5155 -7.02246 0.756981 -72.7733 -33.0954 -72.4071 -10.6525 TIMING: 49238500 CPU: 102316, 0.00964981/step Wall: 102316, 0.00964981/step, 2.0412 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49238500 1930.5321 10486.6711 6778.1455 93.3339 -81461.3917 576.8795 0.0000 0.0000 24417.1200 -37178.7097 310.2959 -61595.8297 -37007.1593 310.2150 -176.5336 -142.5990 351469.6134 2.8965 2.5214 PRESSURE: 49239000 -500.635 179.982 553.546 179.982 -57.6508 -23.7148 553.546 -23.7148 -437.594 GPRESSURE: 49239000 -408.836 28.7074 527.438 23.6633 -54.6023 74.2359 400.473 -215.453 -402.481 PRESSAVG: 49239000 53.1898 28.3511 -33.8994 28.3511 -3.21921 -30.7487 -33.8994 -30.7487 -2.06929 GPRESSAVG: 49239000 53.3995 27.7585 -32.8592 28.4883 -1.72649 -31.5892 -34.4079 -29.8865 -1.82033 TIMING: 49239000 CPU: 102321, 0.00965524/step Wall: 102321, 0.00965524/step, 2.04101 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49239000 1842.9845 10326.7105 6837.6865 88.8914 -81307.7712 532.9650 0.0000 0.0000 24312.7133 -37365.8200 308.9691 -61678.5333 -37190.2890 308.6759 -331.9601 -288.6399 350985.0806 15.9671 16.6175 LDB: ============= START OF LOAD BALANCING ============== 102326 LDB: ============== END OF LOAD BALANCING =============== 102326 LDB: =============== DONE WITH MIGRATION ================ 102326 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102327 LDB: Largest compute 2632 load 0.046722 is 14.0% of average load 0.332919 LDB: Average compute 0.012492 is 3.8% of average load 0.332919 LDB: TIME 102327 LOAD: AVG 0.332919 MAX 0.358479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102327 LOAD: AVG 0.332919 MAX 0.358479 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102327 LOAD: AVG 0.332919 MAX 0.352694 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102327 LDB: =============== DONE WITH MIGRATION ================ 102327 Info: useSync: 1 useProxySync: 0 PRESSURE: 49239500 -633.86 64.8847 -215.07 64.8847 -551.938 -70.2153 -215.07 -70.2153 -559.333 GPRESSURE: 49239500 -697.916 136.927 -309.369 111.153 -500.902 31.451 -79.1974 -209.467 -426.345 PRESSAVG: 49239500 -35.1201 -30.5477 18.4713 -30.5477 -10.8428 -37.4457 18.4713 -37.4457 11.6832 GPRESSAVG: 49239500 -36.4034 -29.3925 16.4033 -30.6858 -10.7333 -37.3273 18.965 -35.0255 13.0916 TIMING: 49239500 CPU: 102326, 0.00975987/step Wall: 102326, 0.00975987/step, 2.06177 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49239500 1913.7490 10342.3052 6887.5999 91.0509 -81408.2276 547.5699 0.0000 0.0000 24243.4165 -37382.5361 308.0885 -61625.9527 -37207.7756 309.2801 -581.7106 -541.7211 350262.9637 -11.4266 -11.3484 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 -15.7203 -26.8953 -181.909 -26.8953 -419.308 -100.533 -181.909 -100.533 -261.789 GPRESSURE: 49240000 16.2762 66.4131 -100.797 195.367 -480.765 -81.0081 -138.139 -92.0034 -144.722 PRESSAVG: 49240000 -39.8111 -36.7879 -25.9641 -36.7879 59.3295 -27.7685 -25.9641 -27.7685 -4.26376 GPRESSAVG: 49240000 -38.0653 -37.3152 -25.9488 -35.3483 58.1999 -26.5944 -26.7154 -30.2534 -4.04824 TIMING: 49240000 CPU: 102331, 0.00974928/step Wall: 102331, 0.00974928/step, 2.05818 hours remaining, 3952.523438 MB of memory 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 1879.2810 10498.8726 6838.6604 80.5522 -81500.2353 533.5756 0.0000 0.0000 24324.6110 -37344.6826 309.1203 -61669.2935 -37174.1846 309.3136 -232.2727 -203.0701 349709.0950 5.0849 5.3621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49240000 PRESSURE: 49240500 -306.428 -474.599 26.6487 -474.599 -892.257 262.999 26.6487 262.999 89.3476 GPRESSURE: 49240500 -141.351 -492.703 39.7586 -202.996 -776.285 347.166 -7.11206 187.663 -44.7072 PRESSAVG: 49240500 1.08608 5.75567 -39.4675 5.75567 -14.4334 -9.36135 -39.4675 -9.36135 31.176 GPRESSAVG: 49240500 2.30188 6.59965 -37.7558 4.71448 -14.9469 -10.654 -38.6782 -6.91948 31.455 TIMING: 49240500 CPU: 102336, 0.0096965/step Wall: 102336, 0.0096965/step, 2.04569 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49240500 1912.7611 10516.1820 6855.6736 96.4278 -81677.0266 645.8717 0.0000 0.0000 24310.4632 -37339.6471 308.9405 -61650.1102 -37170.2837 308.8807 -369.7791 -320.7811 350314.2719 5.9429 6.2700 LDB: ============= START OF LOAD BALANCING ============== 102342 LDB: ============== END OF LOAD BALANCING =============== 102342 LDB: =============== DONE WITH MIGRATION ================ 102342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102342 LDB: Largest compute 100 load 0.043306 is 13.2% of average load 0.329165 LDB: Average compute 0.012427 is 3.8% of average load 0.329165 LDB: TIME 102342 LOAD: AVG 0.329165 MAX 0.348417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102342 LOAD: AVG 0.329165 MAX 0.348417 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102342 LOAD: AVG 0.329165 MAX 0.348417 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102342 LDB: =============== DONE WITH MIGRATION ================ 102342 Info: useSync: 1 useProxySync: 0 PRESSURE: 49241000 -327.832 -26.2435 17.8754 -26.2435 -133.676 206.865 17.8753 206.865 670.036 GPRESSURE: 49241000 -267.866 -95.8984 113.783 119.641 -28.3392 171.834 113.555 -14.3442 593.953 PRESSAVG: 49241000 -9.61165 -50.9655 -75.096 -50.9655 -22.7628 -30.448 -75.096 -30.448 -13.1562 GPRESSAVG: 49241000 -11.5648 -51.4797 -75.0344 -52.029 -21.8217 -31.0287 -74.7873 -29.939 -12.3135 TIMING: 49241000 CPU: 102341, 0.00969982/step Wall: 102341, 0.00969982/step, 2.04504 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49241000 1871.4371 10322.0543 6898.1589 90.8626 -81462.5071 707.1375 0.0000 0.0000 24395.4695 -37177.3872 310.0208 -61572.8567 -36995.1863 309.2847 69.5093 99.2493 350941.1595 -15.1769 -15.2333 PRESSURE: 49241500 -367.165 1.24246 -208.938 1.24246 20.0887 77.803 -208.938 77.803 -582.118 GPRESSURE: 49241500 -348.302 -28.5093 -112.529 85.4974 63.6738 -39.5154 -195.71 -30.8549 -666.605 PRESSAVG: 49241500 -34.8643 20.1312 -66.8998 20.1312 67.6488 11.9635 -66.8998 11.9635 0.26972 GPRESSAVG: 49241500 -32.2798 22.068 -66.2342 19.9878 68.3054 13.6798 -67.4965 9.72785 -2.36938 TIMING: 49241500 CPU: 102345, 0.00963864/step Wall: 102345, 0.00963864/step, 2.03081 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49241500 1931.8776 10440.8339 6873.5045 93.6796 -81672.9103 623.9655 0.0000 0.0000 24465.2811 -37243.7681 310.9080 -61709.0491 -37067.5208 309.5208 -309.7313 -317.0779 350742.0816 11.0181 11.2188 PRESSURE: 49242000 -578.056 -247.876 -224.606 -247.876 -150.131 252.741 -224.606 252.741 33.6889 GPRESSURE: 49242000 -617.711 -245.28 -440.152 -140.03 -161.968 168.101 -3.88445 203.743 117.611 PRESSAVG: 49242000 -61.8535 -35.1292 3.37806 -35.1292 59.3594 -73.0222 3.37806 -73.0222 -10.1921 GPRESSAVG: 49242000 -62.1792 -34.0104 4.39653 -33.1359 58.5755 -72.4804 2.84954 -72.535 -9.26954 TIMING: 49242000 CPU: 102350, 0.00962138/step Wall: 102350, 0.00962138/step, 2.02584 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49242000 1935.9436 10350.7239 6913.7489 75.6781 -81378.6831 646.3332 0.0000 0.0000 24311.8440 -37144.4113 308.9581 -61456.2553 -36970.9789 309.9807 -231.4994 -220.6893 352731.7663 -4.2287 -4.2911 PRESSURE: 49242500 1210.47 -55.6687 -220.78 -55.6687 539.162 -120.571 -220.78 -120.571 600.612 GPRESSURE: 49242500 1205.85 175.578 -338.553 -112.593 483.422 -60.403 -483.438 -223.516 659.026 PRESSAVG: 49242500 -75.5717 4.57204 15.7352 4.57204 21.9606 -14.4692 15.7352 -14.4692 18.6389 GPRESSAVG: 49242500 -74.7167 4.7828 14.7395 3.47075 21.6577 -14.8641 17.9623 -13.5237 19.3755 TIMING: 49242500 CPU: 102355, 0.00965218/step Wall: 102355, 0.00965218/step, 2.03098 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49242500 1884.0578 10421.3853 6853.4200 96.6270 -81419.5792 785.4014 0.0000 0.0000 24339.1349 -37039.5527 309.3049 -61378.6876 -36857.9819 310.5178 783.4131 782.7644 350612.1141 -11.6574 -11.2278 LDB: ============= START OF LOAD BALANCING ============== 102357 LDB: ============== END OF LOAD BALANCING =============== 102357 LDB: =============== DONE WITH MIGRATION ================ 102357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102358 LDB: Largest compute 2622 load 0.044242 is 13.4% of average load 0.329754 LDB: Average compute 0.012429 is 3.8% of average load 0.329754 LDB: TIME 102358 LOAD: AVG 0.329754 MAX 0.354548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102358 LOAD: AVG 0.329754 MAX 0.354548 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102358 LOAD: AVG 0.329754 MAX 0.348623 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102358 LDB: =============== DONE WITH MIGRATION ================ 102358 Info: useSync: 1 useProxySync: 0 PRESSURE: 49243000 -232.402 -219.374 -248.344 -219.374 36.3984 65.4679 -248.344 65.4679 149.11 GPRESSURE: 49243000 -283.238 -165.436 -427.095 -98.5289 -34.9562 54.0547 -197.188 -55.962 238.217 PRESSAVG: 49243000 -58.2398 -9.5224 -10.5375 -9.5224 52.9348 4.2265 -10.5375 4.2265 -32.2517 GPRESSAVG: 49243000 -58.5282 -9.93753 -10.888 -9.29273 54.1959 6.70373 -11.0407 3.3691 -33.2148 TIMING: 49243000 CPU: 102360, 0.00961843/step Wall: 102360, 0.00961843/step, 2.02254 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49243000 1879.1408 10501.9408 6861.1235 80.4395 -80991.5880 393.0667 0.0000 0.0000 24474.6837 -36801.1930 311.0275 -61275.8766 -36624.8158 311.0550 -15.6313 -26.6591 350960.8755 -12.5189 -12.5157 PRESSURE: 49243500 445.487 -25.3195 112.566 -25.3195 655.369 -195.985 112.566 -195.985 282.87 GPRESSURE: 49243500 557.467 -208.148 44.5539 -215.326 644.409 -24.1711 111.144 -106.816 265.504 PRESSAVG: 49243500 37.2316 -39.6324 -0.17674 -39.6324 -1.49277 6.45526 -0.17674 6.45526 -14.0593 GPRESSAVG: 49243500 37.9181 -41.5243 -0.857902 -39.4338 -1.68467 6.66372 -0.249155 4.54915 -14.1501 TIMING: 49243500 CPU: 102365, 0.00968419/step Wall: 102365, 0.00968419/step, 2.03502 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49243500 1828.0309 10358.3126 6906.5087 85.0513 -81325.3004 596.1809 0.0000 0.0000 24492.3085 -37058.9076 311.2514 -61551.2161 -36874.9834 310.5845 461.2423 489.1265 349889.8316 7.2265 7.3611 PRESSURE: 49244000 435.392 -309.011 121.795 -309.011 410.05 -33.3086 121.795 -33.3086 -119.033 GPRESSURE: 49244000 382.366 -321.94 33.1548 -430.314 478.781 -7.41244 12.6453 9.40561 -87.0812 PRESSAVG: 49244000 -0.801148 0.396207 -1.03294 0.396207 -38.132 -22.0846 -1.03294 -22.0846 0.0560679 GPRESSAVG: 49244000 -0.1418 1.71524 -1.072 0.863462 -36.8142 -22.5145 -2.38538 -22.2591 -2.57 TIMING: 49244000 CPU: 102370, 0.00976367/step Wall: 102370, 0.00976367/step, 2.05037 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49244000 1875.5488 10342.2805 6909.5784 76.5082 -81447.9495 633.4352 0.0000 0.0000 24437.5466 -37173.0519 310.5555 -61610.5985 -36990.3833 310.3415 242.1362 258.0221 349156.1676 -12.9590 -13.1753 LDB: ============= START OF LOAD BALANCING ============== 102373 LDB: ============== END OF LOAD BALANCING =============== 102373 LDB: =============== DONE WITH MIGRATION ================ 102373 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102373 LDB: Largest compute 100 load 0.041951 is 12.7% of average load 0.330813 LDB: Average compute 0.012443 is 3.8% of average load 0.330813 LDB: TIME 102373 LOAD: AVG 0.330813 MAX 0.353867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102373 LOAD: AVG 0.330813 MAX 0.353867 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102373 LOAD: AVG 0.330813 MAX 0.350228 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102373 LDB: =============== DONE WITH MIGRATION ================ 102373 Info: useSync: 1 useProxySync: 0 PRESSURE: 49244500 -692.299 -16.1092 175.933 -16.1092 -200.412 50.0301 175.933 50.0301 147.063 GPRESSURE: 49244500 -664.801 -16.849 50.6349 -120.614 -236.683 -57.0696 -78.1042 86.6943 182.795 PRESSAVG: 49244500 -17.8118 -55.3014 -26.3355 -55.3014 -17.1508 21.8276 -26.3355 21.8276 6.92184 GPRESSAVG: 49244500 -17.4213 -56.5543 -27.8926 -57.045 -17.3825 21.2321 -26.1335 22.0197 7.03389 TIMING: 49244500 CPU: 102374, 0.00975387/step Wall: 102374, 0.00975387/step, 2.04696 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49244500 1951.9633 10533.8872 6890.4741 85.4138 -81723.5237 567.3013 0.0000 0.0000 24550.8739 -37143.6101 311.9957 -61694.4840 -36962.9289 309.6560 -248.5492 -239.5630 349461.2886 -9.3469 -9.2566 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 -220.726 68.873 -183.101 68.873 69.394 138.806 -183.101 138.806 243.582 GPRESSURE: 49245000 -130.82 37.3204 -269.865 -56.5447 -14.0226 149.714 -62.3249 187.581 293.176 PRESSAVG: 49245000 -28.059 -29.4405 10.2744 -29.4405 108.021 -4.54172 10.2744 -4.54172 30.9609 GPRESSAVG: 49245000 -28.6696 -30.0217 10.064 -27.5362 107.969 -4.44461 9.53653 -3.46369 31.9705 TIMING: 49245000 CPU: 102379, 0.0097703/step Wall: 102379, 0.0097703/step, 2.04905 hours remaining, 3952.523438 MB of memory 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 1936.5617 10469.0619 6891.8937 88.3390 -81306.5552 573.3269 0.0000 0.0000 24385.7366 -36961.6354 309.8971 -61347.3721 -36792.4063 310.3840 30.7498 49.4446 349386.4174 36.9742 37.0899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49245000 PRESSURE: 49245500 468.934 97.768 -94.7508 97.768 196.223 -431.353 -94.7508 -431.353 -579.245 GPRESSURE: 49245500 565.517 44.4135 -203.339 65.9419 49.9896 -147.937 -16.7137 -280.223 -472.146 PRESSAVG: 49245500 -5.7812 4.33449 73.237 4.33449 16.2005 -10.5485 73.237 -10.5485 -16.0605 GPRESSAVG: 49245500 -4.88272 3.02287 71.9507 2.3372 15.0995 -11.1496 70.9348 -9.35519 -16.154 TIMING: 49245500 CPU: 102384, 0.009669/step Wall: 102384, 0.009669/step, 2.02646 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49245500 1917.0375 10529.1152 6931.4056 87.9763 -81229.5384 477.8729 0.0000 0.0000 24369.0364 -36917.0945 309.6849 -61286.1309 -36743.1575 310.1964 28.6371 47.7868 350401.4415 -1.8804 -1.9791 LDB: ============= START OF LOAD BALANCING ============== 102388 LDB: ============== END OF LOAD BALANCING =============== 102388 LDB: =============== DONE WITH MIGRATION ================ 102388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102389 LDB: Largest compute 129 load 0.042547 is 12.9% of average load 0.329215 LDB: Average compute 0.012424 is 3.8% of average load 0.329215 LDB: TIME 102389 LOAD: AVG 0.329215 MAX 0.355819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102389 LOAD: AVG 0.329215 MAX 0.355819 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102389 LOAD: AVG 0.329215 MAX 0.348491 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102389 LDB: =============== DONE WITH MIGRATION ================ 102389 Info: useSync: 1 useProxySync: 0 PRESSURE: 49246000 -161.637 -204.352 124.404 -204.352 -63.349 19.7703 124.404 19.7703 -51.2699 GPRESSURE: 49246000 -86.4686 -322.968 43.5934 -104.853 -117.354 -23.5762 46.9626 161.128 4.3502 PRESSAVG: 49246000 12.7408 -19.7841 56.8204 -19.7841 25.964 58.3543 56.8204 58.3543 17.8795 GPRESSAVG: 49246000 11.796 -21.0565 55.4929 -18.3391 27.3359 59.88 58.0372 57.2588 18.5029 TIMING: 49246000 CPU: 102389, 0.00975338/step Wall: 102389, 0.00975338/step, 2.04279 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49246000 1877.0040 10380.7869 6886.9219 89.7107 -81440.9190 576.0636 0.0000 0.0000 24393.5820 -37236.8499 309.9968 -61630.4319 -37066.1802 310.4148 -92.0852 -66.4906 350246.2395 18.8615 19.2116 PRESSURE: 49246500 -117.371 306.699 35.1542 306.699 245.029 -21.8752 35.1542 -21.8752 -408.785 GPRESSURE: 49246500 -139.253 369.674 -10.8189 92.3589 286.217 72.9204 52.3362 9.58597 -307.738 PRESSAVG: 49246500 -53.8253 27.3974 36.3238 27.3974 15.7539 75.9411 36.3238 75.9411 -21.2077 GPRESSAVG: 49246500 -53.3337 27.6596 37.4383 29.5132 15.1405 75.8499 35.0121 77.1586 -23.7349 TIMING: 49246500 CPU: 102394, 0.00961772/step Wall: 102394, 0.00961772/step, 2.01304 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49246500 1942.6855 10449.4443 6892.3384 83.9987 -81411.9854 572.3257 0.0000 0.0000 24422.7446 -37048.4483 310.3674 -61471.1929 -36878.1597 310.0602 -93.7091 -53.5913 350904.3804 -19.7597 -20.6427 PRESSURE: 49247000 101.702 56.3653 -245.409 56.3653 -155.845 139.556 -245.409 139.556 161.696 GPRESSURE: 49247000 120.895 70.2846 -139.39 72.5258 -33.788 142.941 -239.764 92.7449 99.7931 PRESSAVG: 49247000 -45.2483 39.5064 13.5012 39.5064 58.6037 57.9349 13.5012 57.9349 -6.33466 GPRESSAVG: 49247000 -45.7539 41.9861 12.7474 37.6147 58.2066 59.7067 13.4112 55.4111 -5.94848 TIMING: 49247000 CPU: 102399, 0.00969814/step Wall: 102399, 0.00969814/step, 2.02853 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49247000 1893.2761 10345.7938 6881.5851 79.3025 -81267.9518 676.7963 0.0000 0.0000 24326.4679 -37064.7302 309.1439 -61391.1981 -36888.1990 310.5042 35.8513 62.3001 350791.8191 2.3402 2.1681 LDB: ============= START OF LOAD BALANCING ============== 102404 LDB: ============== END OF LOAD BALANCING =============== 102404 LDB: =============== DONE WITH MIGRATION ================ 102404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102404 LDB: Largest compute 95 load 0.041547 is 12.6% of average load 0.329199 LDB: Average compute 0.012464 is 3.8% of average load 0.329199 LDB: TIME 102404 LOAD: AVG 0.329199 MAX 0.357429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102404 LOAD: AVG 0.329199 MAX 0.357429 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102404 LOAD: AVG 0.329199 MAX 0.347291 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102404 LDB: =============== DONE WITH MIGRATION ================ 102404 Info: useSync: 1 useProxySync: 0 PRESSURE: 49247500 -30.6925 -83.4886 -308.176 -83.4886 -90.4556 97.8149 -308.176 97.8149 -316.145 GPRESSURE: 49247500 105.591 -83.0189 -362.134 -131.26 -151.294 96.8265 -189.868 117.249 -344.208 PRESSAVG: 49247500 -108.095 2.87852 -11.6737 2.87852 125.836 32.7194 -11.6737 32.7194 -8.15269 GPRESSAVG: 49247500 -107.454 2.81246 -11.5038 1.78749 124.671 30.8355 -11.0492 34.4208 -9.77549 TIMING: 49247500 CPU: 102404, 0.00975356/step Wall: 102404, 0.00975357/step, 2.03877 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49247500 1903.3708 10374.9134 6833.7058 75.8171 -81164.0989 386.7706 0.0000 0.0000 24517.6000 -37071.9211 311.5729 -61589.5212 -36889.7316 310.1005 -145.7643 -129.9705 350446.7809 3.1960 2.4806 PRESSURE: 49248000 58.9048 -73.365 52.5371 -73.365 50.3994 -60.5461 52.5371 -60.5461 -296.337 GPRESSURE: 49248000 96.3582 -83.3156 -71.0662 -62.6978 113.307 -286.979 -68.449 -53.2423 -321.687 PRESSAVG: 49248000 18.7546 -5.1267 -44.1777 -5.1267 9.80444 -34.3181 -44.1777 -34.3181 4.94516 GPRESSAVG: 49248000 17.8636 -3.44018 -45.4468 -3.51281 10.64 -32.9586 -43.5325 -33.5306 6.72195 TIMING: 49248000 CPU: 102408, 0.00966274/step Wall: 102408, 0.00966274/step, 2.01844 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49248000 1924.9657 10343.2631 6843.4019 92.6244 -81084.1719 416.7503 0.0000 0.0000 24336.9971 -37126.1693 309.2777 -61463.1665 -36951.2599 310.2871 -62.3441 -37.3405 350191.9427 11.1681 11.7418 PRESSURE: 49248500 99.7509 22.423 309.62 22.423 -21.9869 -176.566 309.62 -176.566 469.308 GPRESSURE: 49248500 82.7735 -13.9026 417.073 -53.0369 -37.6727 -207.852 110.793 -276.461 577.423 PRESSAVG: 49248500 16.0836 0.379545 5.70992 0.379545 29.2039 -9.24729 5.70992 -9.24729 -15.9415 GPRESSAVG: 49248500 16.1994 -0.154934 3.40302 0.131463 30.7557 -10.0266 5.73267 -10.7375 -17.0283 TIMING: 49248500 CPU: 102413, 0.00968705/step Wall: 102413, 0.00968705/step, 2.02217 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49248500 1967.6455 10499.0828 6861.6669 75.8840 -81549.6292 714.5906 0.0000 0.0000 24310.6268 -37120.1325 308.9426 -61430.7593 -36952.9677 310.7712 182.3573 207.5079 349532.3956 9.7820 9.9756 LDB: ============= START OF LOAD BALANCING ============== 102419 LDB: ============== END OF LOAD BALANCING =============== 102419 LDB: =============== DONE WITH MIGRATION ================ 102419 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102420 LDB: Largest compute 2632 load 0.045765 is 13.9% of average load 0.329582 LDB: Average compute 0.012474 is 3.8% of average load 0.329582 LDB: TIME 102420 LOAD: AVG 0.329582 MAX 0.354803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102420 LOAD: AVG 0.329582 MAX 0.354803 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102420 LOAD: AVG 0.329582 MAX 0.348973 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102420 LDB: =============== DONE WITH MIGRATION ================ 102420 Info: useSync: 1 useProxySync: 0 PRESSURE: 49249000 538.801 247.987 -235.462 247.987 636.445 -211.206 -235.462 -211.206 -15.6385 GPRESSURE: 49249000 476.464 202.81 -180.739 93.69 692.166 -259.555 -127.041 -186.553 34.786 PRESSAVG: 49249000 44.3405 -28.3388 -36.287 -28.3388 -29.8432 -7.9874 -36.287 -7.9874 -15.5655 GPRESSAVG: 49249000 42.0076 -28.1149 -36.764 -28.4906 -31.1482 -9.52124 -35.2002 -9.08148 -13.4629 TIMING: 49249000 CPU: 102418, 0.00973149/step Wall: 102418, 0.00973149/step, 2.0301 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49249000 1878.1562 10361.3991 6816.8631 90.4815 -81337.4167 519.1001 0.0000 0.0000 24455.9438 -37215.4728 310.7893 -61671.4167 -37039.0441 310.0066 386.5361 401.1386 348964.2117 -0.3561 -0.8679 PRESSURE: 49249500 -524.893 63.3339 112.284 63.3339 -357.607 -1.33815 112.284 -1.33815 -523.062 GPRESSURE: 49249500 -480.534 95.2274 49.3138 161.007 -231.891 -100.004 172.682 106.319 -675.172 PRESSAVG: 49249500 19.5857 -48.5009 -19.4806 -48.5009 27.0244 11.9947 -19.4806 11.9947 -0.597376 GPRESSAVG: 49249500 20.3104 -47.7011 -21.3791 -47.4825 27.5036 10.5416 -19.5679 11.3428 -0.811059 TIMING: 49249500 CPU: 102423, 0.009661/step Wall: 102423, 0.009661/step, 2.01405 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49249500 1969.2589 10384.7729 6860.4760 92.3737 -81356.1269 475.4088 0.0000 0.0000 24340.7199 -37233.1167 309.3250 -61573.8366 -37065.6949 309.6794 -468.5207 -462.5322 350141.5494 15.3376 15.6677 WRITING COORDINATES TO DCD FILE AT STEP 49250000 WRITING COORDINATES TO RESTART FILE AT STEP 49250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49250000 304.708 -184.822 348.076 -184.822 -49.4283 211.85 348.076 211.85 -100.005 GPRESSURE: 49250000 264.008 -107.403 309.482 -315.351 -16.3751 204.971 280.847 140.292 -64.7197 PRESSAVG: 49250000 45.2994 -47.978 -19.2861 -47.978 -27.817 41.0027 -19.2861 41.0027 -27.4306 GPRESSAVG: 49250000 45.5942 -48.8926 -17.3695 -47.6824 -29.4059 40.3981 -21.2139 41.8464 -26.6792 TIMING: 49250000 CPU: 102428, 0.00961647/step Wall: 102428, 0.00961647/step, 2.00343 hours remaining, 3952.523438 MB of memory 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 1864.4967 10489.7457 6872.4000 86.8651 -81412.9636 551.2606 0.0000 0.0000 24256.3520 -37291.8436 308.2529 -61548.1956 -37114.9793 309.9669 51.7583 60.9712 350320.1037 -3.3161 -3.4970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49250000 WRITING VELOCITIES TO RESTART FILE AT STEP 49250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49250500 5.8928 -394.119 -110.066 -394.119 42.1912 214.513 -110.066 214.513 -393.381 GPRESSURE: 49250500 -56.9597 -245.823 -158.236 -260.815 1.32247 310.677 -97.3593 153.509 -224.949 PRESSAVG: 49250500 7.13625 -29.8924 -56.9037 -29.8924 2.49846 -6.09684 -56.9037 -6.09684 3.29016 GPRESSAVG: 49250500 7.19096 -30.705 -56.5886 -29.1477 3.23143 -3.58497 -56.5845 -6.22184 3.78717 TIMING: 49250500 CPU: 102433, 0.00959797/step Wall: 102433, 0.00959797/step, 1.99824 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49250500 1950.0074 10488.0998 6869.8671 92.6591 -81716.1528 811.1110 0.0000 0.0000 24541.7823 -36962.6260 311.8802 -61504.4083 -36780.4764 310.6688 -115.0992 -93.5287 352773.8992 4.3083 4.7365 LDB: ============= START OF LOAD BALANCING ============== 102435 LDB: ============== END OF LOAD BALANCING =============== 102435 LDB: =============== DONE WITH MIGRATION ================ 102435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102435 LDB: Largest compute 100 load 0.046856 is 14.2% of average load 0.329760 LDB: Average compute 0.012383 is 3.8% of average load 0.329760 LDB: TIME 102435 LOAD: AVG 0.32976 MAX 0.353736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102435 LOAD: AVG 0.32976 MAX 0.353736 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102435 LOAD: AVG 0.32976 MAX 0.348971 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102435 LDB: =============== DONE WITH MIGRATION ================ 102435 Info: useSync: 1 useProxySync: 0 PRESSURE: 49251000 135.116 87.1299 -104.833 87.1299 505.29 20.4699 -104.833 20.4699 -113.303 GPRESSURE: 49251000 185.008 74.4963 63.8678 229.061 432.94 53.6858 -201.056 45.7148 -2.16608 PRESSAVG: 49251000 -37.3424 9.5759 -3.12218 9.5759 61.1479 -18.1932 -3.12218 -18.1932 -33.0041 GPRESSAVG: 49251000 -36.6592 9.82783 -1.01692 9.42767 59.4719 -18.5099 -3.51091 -19.784 -35.9512 TIMING: 49251000 CPU: 102437, 0.00965336/step Wall: 102437, 0.00965337/step, 2.00844 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49251000 1872.9307 10398.0409 6860.2739 91.0683 -81516.9258 799.6481 0.0000 0.0000 24493.0705 -37001.8934 311.2611 -61494.9639 -36829.1335 310.7198 175.7012 205.2608 351444.0343 -3.0662 -4.3795 PRESSURE: 49251500 102.043 -80.0151 90.6101 -80.0151 111.725 240.56 90.6101 240.56 86.2037 GPRESSURE: 49251500 153.19 -0.345225 91.8384 -102.403 177.218 228.698 240.333 202.125 65.7808 PRESSAVG: 49251500 23.5834 12.7371 -33.0515 12.7371 -56.1152 -6.71706 -33.0515 -6.71706 -42.9385 GPRESSAVG: 49251500 22.2096 15.3153 -33.685 14.1799 -56.7993 -8.58897 -29.6354 -7.40943 -42.8885 TIMING: 49251500 CPU: 102442, 0.0096822/step Wall: 102442, 0.0096822/step, 2.01309 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49251500 1926.6423 10240.9495 6881.0598 79.2703 -81202.1538 566.1527 0.0000 0.0000 24408.8610 -37099.2183 310.1910 -61508.0793 -36915.9828 310.3211 99.9905 132.0626 350958.5269 -25.1568 -25.8260 PRESSURE: 49252000 94.536 -534.435 -4.18323 -534.435 502.307 352.745 -4.18323 352.745 -130.993 GPRESSURE: 49252000 169.282 -503.664 32.7946 -536.663 438.068 94.2014 -110.416 373.295 -74.6529 PRESSAVG: 49252000 4.01029 -37.192 23.8032 -37.192 -12.2461 36.3886 23.8032 36.3886 24.1241 GPRESSAVG: 49252000 3.79365 -37.3877 24.8167 -36.8351 -12.3681 36.2699 22.3533 37.1824 23.7382 TIMING: 49252000 CPU: 102447, 0.00972397/step Wall: 102447, 0.00972397/step, 2.02043 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49252000 1856.9808 10437.9964 6882.2890 81.8244 -81620.2639 758.3265 0.0000 0.0000 24401.1759 -37201.6708 310.0933 -61602.8467 -37030.2700 310.1635 155.2833 177.5656 350594.3679 5.2961 5.0546 LDB: ============= START OF LOAD BALANCING ============== 102450 LDB: ============== END OF LOAD BALANCING =============== 102450 LDB: =============== DONE WITH MIGRATION ================ 102450 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102451 LDB: Largest compute 100 load 0.045564 is 13.8% of average load 0.329765 LDB: Average compute 0.012451 is 3.8% of average load 0.329765 LDB: TIME 102451 LOAD: AVG 0.329765 MAX 0.350441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102451 LOAD: AVG 0.329765 MAX 0.350441 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102451 LOAD: AVG 0.329765 MAX 0.349201 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102451 LDB: =============== DONE WITH MIGRATION ================ 102451 Info: useSync: 1 useProxySync: 0 PRESSURE: 49252500 519.616 248.855 -17.1756 248.855 120.32 358.872 -17.1756 358.872 383.284 GPRESSURE: 49252500 581.98 212.677 15.4538 157.329 11.7976 338.774 127.621 379.349 544.693 PRESSAVG: 49252500 27.1876 -49.7276 7.82118 -49.7276 -0.0149172 51.8939 7.82118 51.8939 3.69354 GPRESSAVG: 49252500 28.0424 -50.843 6.51947 -48.127 -0.925579 53.1829 5.13422 51.0491 4.6194 TIMING: 49252500 CPU: 102452, 0.00972239/step Wall: 102452, 0.00972239/step, 2.01875 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49252500 1910.1875 10499.1516 6914.9968 97.5072 -81603.2336 730.5949 0.0000 0.0000 24449.3980 -37001.3976 310.7061 -61450.7956 -36832.7069 310.2142 341.0730 379.4902 350578.4935 10.2888 10.5787 PRESSURE: 49253000 -485.548 -68.6313 459.673 -68.6313 -558.731 -18.7964 459.673 -18.7964 -695.685 GPRESSURE: 49253000 -368.13 -176.985 573.473 -115.794 -539.782 -70.5767 195.435 21.1094 -850.108 PRESSAVG: 49253000 21.0068 -32.7997 42.619 -32.7997 4.5776 -28.8458 42.619 -28.8458 -9.29031 GPRESSAVG: 49253000 20.5288 -33.9168 43.8403 -33.7458 4.86147 -29.7746 43.1653 -27.4875 -8.61644 TIMING: 49253000 CPU: 102457, 0.0096625/step Wall: 102457, 0.0096625/step, 2.00497 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49253000 1933.0115 10461.8196 6889.7649 99.1880 -81376.6715 332.1020 0.0000 0.0000 24603.4120 -37057.3734 312.6634 -61660.7854 -36879.7797 310.2756 -579.9879 -586.0065 349391.1992 5.4313 5.5913 PRESSURE: 49253500 -282.602 48.145 -328.912 48.145 8.90943 39.4407 -328.912 39.4407 -241.811 GPRESSURE: 49253500 -173.754 208.738 -307.388 -24.9669 -18.0302 123.397 -314.468 240.539 -281.715 PRESSAVG: 49253500 83.6452 -94.7468 36.3134 -94.7468 -21.6446 45.1662 36.3134 45.1662 7.41987 GPRESSAVG: 49253500 84.1742 -94.7094 34.19 -96.5971 -19.6682 46.1509 35.5471 47.2645 6.59688 TIMING: 49253500 CPU: 102462, 0.009722/step Wall: 102462, 0.009722/step, 2.01596 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49253500 1929.0373 10495.4841 6800.7512 99.2363 -81515.9266 592.6405 0.0000 0.0000 24549.0233 -37049.7538 311.9722 -61598.7772 -36884.8431 310.5184 -171.8346 -157.8332 349848.0099 23.1401 23.7010 LDB: ============= START OF LOAD BALANCING ============== 102466 LDB: ============== END OF LOAD BALANCING =============== 102466 LDB: =============== DONE WITH MIGRATION ================ 102466 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102466 LDB: Largest compute 2528 load 0.046573 is 14.0% of average load 0.332013 LDB: Average compute 0.012483 is 3.8% of average load 0.332013 LDB: TIME 102466 LOAD: AVG 0.332013 MAX 0.354092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102466 LOAD: AVG 0.332013 MAX 0.354092 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102466 LOAD: AVG 0.332013 MAX 0.351176 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102466 LDB: =============== DONE WITH MIGRATION ================ 102466 Info: useSync: 1 useProxySync: 0 PRESSURE: 49254000 347.485 -51.099 85.9903 -51.099 -210.062 -146.464 85.9903 -146.464 319.181 GPRESSURE: 49254000 253.822 -75.8487 -5.38163 -90.757 -37.357 8.30353 -29.2659 -207.916 296.61 PRESSAVG: 49254000 5.087 -51.1779 4.29061 -51.1779 34.7636 -51.0401 4.29061 -51.0401 1.48714 GPRESSAVG: 49254000 4.26519 -51.7407 5.21893 -52.0268 35.0335 -49.9573 1.72865 -50.2275 0.460285 TIMING: 49254000 CPU: 102467, 0.00979656/step Wall: 102467, 0.00979656/step, 2.03006 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49254000 1869.5635 10397.9939 6852.1598 87.8031 -81402.2169 624.4684 0.0000 0.0000 24444.9012 -37125.3269 310.6490 -61570.2281 -36958.4171 309.4942 152.2014 171.0252 350150.6574 13.7793 13.2530 PRESSURE: 49254500 -55.4039 1.58427 -251.558 1.58427 139.303 130.867 -251.558 130.867 -429.943 GPRESSURE: 49254500 -87.4287 89.1323 -210.692 -58.8846 131.543 320.265 -181.173 127.223 -313.019 PRESSAVG: 49254500 16.9087 -46.3354 25.5456 -46.3354 -20.3357 -24.0899 25.5456 -24.0899 -2.02905 GPRESSAVG: 49254500 16.5024 -42.9918 25.2635 -46.5902 -19.7774 -24.6286 27.5087 -24.3568 -2.595 TIMING: 49254500 CPU: 102471, 0.00969811/step Wall: 102471, 0.00969812/step, 2.00832 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49254500 1879.8778 10502.5918 6904.4537 90.3533 -81428.6422 537.2691 0.0000 0.0000 24309.1333 -37204.9632 308.9236 -61514.0965 -37038.6141 309.2496 -115.3479 -89.6350 349792.6281 -1.8187 -1.9567 WRITING COORDINATES TO DCD FILE AT STEP 49255000 WRITING COORDINATES TO RESTART FILE AT STEP 49255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49255000 -18.4929 -76.9095 -70.0902 -76.9095 -148.86 -32.4497 -70.0902 -32.4497 209.497 GPRESSURE: 49255000 -125.853 -60.6073 -158.072 -35.4091 -174.557 35.3669 -57.6135 43.8323 414.994 PRESSAVG: 49255000 17.7213 -45.2858 30.7605 -45.2858 -7.19506 3.52197 30.7605 3.52197 -3.13855 GPRESSAVG: 49255000 17.9753 -45.4886 29.2729 -46.7533 -7.97992 5.13304 30.7211 3.81521 -1.28594 TIMING: 49255000 CPU: 102476, 0.00969663/step Wall: 102476, 0.00969663/step, 2.00666 hours remaining, 3952.523438 MB of memory 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 1855.4981 10508.5262 6824.8769 95.8752 -81344.8647 478.4598 0.0000 0.0000 24526.0540 -37055.5744 311.6803 -61581.6284 -36877.8797 310.5360 14.0481 38.1948 350193.5513 2.4626 2.9031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49255000 WRITING VELOCITIES TO RESTART FILE AT STEP 49255000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 102481 LDB: ============== END OF LOAD BALANCING =============== 102481 LDB: =============== DONE WITH MIGRATION ================ 102481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102482 LDB: Largest compute 2605 load 0.042760 is 13.0% of average load 0.329269 LDB: Average compute 0.012440 is 3.8% of average load 0.329269 LDB: TIME 102482 LOAD: AVG 0.329269 MAX 0.358515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102482 LOAD: AVG 0.329269 MAX 0.358515 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102482 LOAD: AVG 0.329269 MAX 0.348771 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102482 LDB: =============== DONE WITH MIGRATION ================ 102482 Info: useSync: 1 useProxySync: 0 PRESSURE: 49255500 339.369 3.46961 -35.7817 3.46961 111.199 -205.264 -35.7817 -205.264 -124.949 GPRESSURE: 49255500 245.315 -47.2387 133.297 -111.29 311.099 -150.294 -107.217 -220.891 -75.3784 PRESSAVG: 49255500 -13.9446 -5.6005 63.572 -5.6005 -1.09388 -19.3909 63.572 -19.3909 15.568 GPRESSAVG: 49255500 -12.79 -6.8694 65.9941 -4.98961 -1.82129 -18.8726 63.4232 -18.8384 15.3468 TIMING: 49255500 CPU: 102481, 0.00969834/step Wall: 102481, 0.00969834/step, 2.00567 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49255500 1933.8298 10486.1943 6874.6320 87.8339 -81515.9503 738.2174 0.0000 0.0000 24424.8897 -36970.3530 310.3947 -61395.2428 -36784.3798 311.0877 108.5395 160.3452 349449.3636 0.1765 0.2452 PRESSURE: 49256000 -353.701 -230.958 -39.5473 -230.958 297.804 147.129 -39.5473 147.129 -219.767 GPRESSURE: 49256000 -415.095 -217.698 -132.624 -116.184 309.958 149.66 109.617 45.4284 -153.015 PRESSAVG: 49256000 42.0237 14.8026 25.844 14.8026 -29.4476 -62.5914 25.844 -62.5914 -0.372195 GPRESSAVG: 49256000 43.7273 14.4297 24.6313 13.2561 -30.7953 -63.301 24.8551 -61.3541 -1.15625 TIMING: 49256000 CPU: 102486, 0.00972426/step Wall: 102486, 0.00972426/step, 2.00968 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49256000 1920.2462 10482.8124 6907.3168 90.2931 -81682.7839 651.3571 0.0000 0.0000 24547.4978 -37083.2605 311.9528 -61630.7583 -36909.3131 310.8166 -91.8879 -86.0508 349717.7378 4.0680 3.9252 PRESSURE: 49256500 219.772 269.058 284.721 269.058 346.183 -173.985 284.721 -173.985 590.343 GPRESSURE: 49256500 287.009 314.359 244.089 343.544 319.41 -107.546 242.205 -146.007 582.576 PRESSAVG: 49256500 -0.571762 -18.5091 2.11181 -18.5091 23.3393 -23.4343 2.11181 -23.4343 5.59965 GPRESSAVG: 49256500 -0.712825 -16.8791 1.86248 -18.3473 24.2714 -22.5579 0.403363 -24.2886 4.8453 TIMING: 49256500 CPU: 102491, 0.00972456/step Wall: 102491, 0.00972455/step, 2.00839 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49256500 1891.9488 10370.8990 6882.2374 86.2655 -81578.3295 717.0055 0.0000 0.0000 24433.7576 -37196.2157 310.5074 -61629.9733 -37026.9640 310.6079 385.4323 396.3316 350140.0566 9.4557 9.4680 LDB: ============= START OF LOAD BALANCING ============== 102497 LDB: ============== END OF LOAD BALANCING =============== 102497 LDB: =============== DONE WITH MIGRATION ================ 102497 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102497 LDB: Largest compute 2503 load 0.043740 is 13.3% of average load 0.328410 LDB: Average compute 0.012434 is 3.8% of average load 0.328410 LDB: TIME 102497 LOAD: AVG 0.32841 MAX 0.364249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102497 LOAD: AVG 0.32841 MAX 0.364249 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102497 LOAD: AVG 0.32841 MAX 0.347495 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102497 LDB: =============== DONE WITH MIGRATION ================ 102497 Info: useSync: 1 useProxySync: 0 PRESSURE: 49257000 -539.21 -258.1 325.776 -258.1 330.915 -264.126 325.776 -264.126 -112.05 GPRESSURE: 49257000 -552.258 -197.376 291.949 -182.008 338.785 -224.25 355.465 -233.982 -37.2141 PRESSAVG: 49257000 45.7269 -51.0218 -0.989095 -51.0218 -44.7383 25.9497 -0.989095 25.9497 -24.0746 GPRESSAVG: 49257000 45.5541 -50.4677 -0.704949 -50.8541 -44.4657 24.7758 -0.938015 25.794 -24.8901 TIMING: 49257000 CPU: 102496, 0.00972889/step Wall: 102496, 0.0097289/step, 2.00794 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49257000 1931.4103 10366.7142 6782.9681 104.8306 -81466.9708 681.0978 0.0000 0.0000 24283.8106 -37316.1393 308.6018 -61599.9499 -37146.9264 309.8569 -106.7815 -83.5622 350654.6469 -7.6953 -7.9339 PRESSURE: 49257500 204.171 92.1024 22.667 92.1024 212.444 -105.338 22.667 -105.338 457.772 GPRESSURE: 49257500 322.92 66.9269 157.142 173.191 413.661 -185.969 253.428 -120.186 244.85 PRESSAVG: 49257500 17.1606 -55.0939 -4.72146 -55.0939 -14.2998 -20.2583 -4.72146 -20.2583 -16.2159 GPRESSAVG: 49257500 17.6613 -54.9718 -3.53588 -55.6154 -13.8774 -19.5165 -5.24836 -17.607 -16.9677 TIMING: 49257500 CPU: 102501, 0.00976409/step Wall: 102501, 0.00976409/step, 2.01384 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49257500 1949.6512 10412.3407 6907.4387 91.0331 -81571.8026 694.2794 0.0000 0.0000 24476.3180 -37040.7415 311.0482 -61517.0595 -36854.9313 310.7509 291.4624 327.1434 350060.5647 -4.4517 -4.3946 PRESSURE: 49258000 291.837 444.475 -5.23744 444.475 -186.615 139.99 -5.23744 139.99 387.529 GPRESSURE: 49258000 244.106 470.419 -119.931 129.865 -239.263 162.207 -35.2504 37.5591 514.782 PRESSAVG: 49258000 -4.00937 48.435 77.4392 48.435 41.0775 -28.5457 77.4392 -28.5457 10.6716 GPRESSAVG: 49258000 -6.40329 50.4883 77.7498 47.8947 41.6013 -27.1388 76.4536 -29.27 12.4351 TIMING: 49258000 CPU: 102505, 0.00973382/step Wall: 102505, 0.00973382/step, 2.00625 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49258000 1935.3392 10587.6476 6854.1822 84.2547 -81525.2468 673.5327 0.0000 0.0000 24322.5057 -37067.7847 309.0936 -61390.2903 -36900.9960 310.7350 164.2505 173.2086 349948.6739 15.9132 15.8777 PRESSURE: 49258500 37.149 -138.207 250.151 -138.207 -217.466 112.602 250.151 112.602 -112.782 GPRESSURE: 49258500 21.8043 -98.8507 270.248 -8.98135 -198.856 101.42 199.163 43.7895 -13.342 PRESSAVG: 49258500 58.2272 17.8514 20.4707 17.8514 -0.286758 25.4509 20.4707 25.4509 14.4758 GPRESSAVG: 49258500 58.8127 17.6021 21.1724 17.3078 0.59223 26.5877 21.5881 27.0648 14.7209 TIMING: 49258500 CPU: 102510, 0.00970272/step Wall: 102510, 0.00970272/step, 1.99849 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49258500 1926.4786 10394.0461 6863.4354 93.7621 -81293.8346 458.4135 0.0000 0.0000 24145.2242 -37412.4747 306.8407 -61557.6989 -37243.4425 310.3395 -97.6998 -63.4645 350591.9256 24.1387 24.7086 LDB: ============= START OF LOAD BALANCING ============== 102512 LDB: ============== END OF LOAD BALANCING =============== 102512 LDB: =============== DONE WITH MIGRATION ================ 102512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102513 LDB: Largest compute 914 load 0.043739 is 13.2% of average load 0.330421 LDB: Average compute 0.012448 is 3.8% of average load 0.330421 LDB: TIME 102513 LOAD: AVG 0.330421 MAX 0.359325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102513 LOAD: AVG 0.330421 MAX 0.359325 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102513 LOAD: AVG 0.330421 MAX 0.349703 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102513 LDB: =============== DONE WITH MIGRATION ================ 102513 Info: useSync: 1 useProxySync: 0 PRESSURE: 49259000 -252.106 -317.87 144.749 -317.87 -616.368 114.209 144.749 114.209 -227.814 GPRESSURE: 49259000 -115.364 -351.769 211.613 -368.459 -742.348 110.703 114.535 177.411 -234.748 PRESSAVG: 49259000 -4.36833 11.6363 56.477 11.6363 4.34874 -18.4213 56.477 -18.4213 0.868868 GPRESSAVG: 49259000 -6.06427 10.5743 56.325 12.64 4.1038 -19.1337 56.7697 -17.2575 -0.0170041 TIMING: 49259000 CPU: 102515, 0.00974313/step Wall: 102515, 0.00974313/step, 2.00546 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49259000 1929.2501 10436.9538 6836.3408 86.1646 -81682.8731 617.4110 0.0000 0.0000 24224.9299 -37551.8229 307.8536 -61776.7528 -37372.1816 308.7500 -365.4294 -364.1533 351180.3350 0.2831 -0.6592 PRESSURE: 49259500 123.133 -72.1963 181.896 -72.1963 -127.351 105.049 181.896 105.049 -0.456728 GPRESSURE: 49259500 136.69 -164.062 36.5923 -293.513 -70.1124 89.2285 35.1075 85.2721 105.261 PRESSAVG: 49259500 -29.9786 -58.4016 45.0279 -58.4016 23.3 45.2368 45.0279 45.2368 -45.2557 GPRESSAVG: 49259500 -29.7404 -57.7595 44.1921 -58.6542 20.8546 43.5713 43.2739 44.1789 -44.9408 TIMING: 49259500 CPU: 102520, 0.00969933/step Wall: 102520, 0.00969933/step, 1.9951 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49259500 1939.5915 10303.1111 6850.5009 93.7130 -81597.6950 722.3358 0.0000 0.0000 24250.4811 -37437.9615 308.1783 -61688.4426 -37259.4246 308.0598 -1.5584 57.2796 351216.2162 -17.3114 -17.9422 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 740.244 57.5785 37.6714 57.5785 281.116 -499.899 37.6714 -499.899 -310.599 GPRESSURE: 49260000 665.043 30.4659 -46.4558 -122.712 311.623 -419.387 -87.4815 -552.509 -197.904 PRESSAVG: 49260000 1.52401 -54.8935 110.603 -54.8935 -0.867312 2.03165 110.603 2.03165 -34.984 GPRESSAVG: 49260000 0.2834 -54.6744 110.915 -55.1969 -1.33937 0.122878 112.772 1.6042 -34.1167 TIMING: 49260000 CPU: 102525, 0.00986983/step Wall: 102525, 0.00986983/step, 2.0288 hours remaining, 3952.523438 MB of memory 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 1948.0656 10377.2686 6928.1988 98.1918 -81493.6048 597.2161 0.0000 0.0000 24411.0917 -37133.5723 310.2193 -61544.6640 -36964.2354 309.8657 236.9205 259.5873 349844.2946 -11.4424 -11.7242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49260000 LDB: ============= START OF LOAD BALANCING ============== 102528 LDB: ============== END OF LOAD BALANCING =============== 102528 LDB: =============== DONE WITH MIGRATION ================ 102528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102529 LDB: Largest compute 2503 load 0.044927 is 13.6% of average load 0.330990 LDB: Average compute 0.012477 is 3.8% of average load 0.330990 LDB: TIME 102529 LOAD: AVG 0.33099 MAX 0.364485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102529 LOAD: AVG 0.33099 MAX 0.364485 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102529 LOAD: AVG 0.33099 MAX 0.350008 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102529 LDB: =============== DONE WITH MIGRATION ================ 102529 Info: useSync: 1 useProxySync: 0 PRESSURE: 49260500 347.162 -60.5956 334.275 -60.5956 -287.319 253.879 334.275 253.879 -458.487 GPRESSURE: 49260500 225.021 -51.9621 393.386 134.177 -181.978 336.846 205.94 404.299 -425.603 PRESSAVG: 49260500 -6.72345 -18.4167 43.4222 -18.4167 -0.0411479 17.6299 43.4222 17.6299 22.1596 GPRESSAVG: 49260500 -4.36872 -18.7419 44.2048 -20.0651 0.661375 17.7722 41.3743 18.3178 20.2009 TIMING: 49260500 CPU: 102530, 0.00976907/step Wall: 102530, 0.00976907/step, 2.00673 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49260500 1939.4649 10436.6852 6911.8115 105.2259 -81539.8624 732.6883 0.0000 0.0000 24363.7443 -37050.2423 309.6176 -61413.9866 -36875.6730 310.1921 -132.8812 -127.5198 351818.1861 5.1317 5.4978 PRESSURE: 49261000 6.36665 151.218 -579.275 151.218 -586.644 -32.2771 -579.275 -32.2771 40.8278 GPRESSURE: 49261000 -37.9927 122.655 -575.199 -28.0586 -426.502 -47.0381 -560.391 -55.0774 52.4576 PRESSAVG: 49261000 17.3619 -95.8486 12.1162 -95.8486 -68.5293 -21.201 12.1162 -21.201 -18.439 GPRESSAVG: 49261000 16.637 -94.9782 10.6077 -96.415 -66.9093 -20.7651 11.0595 -22.2677 -17.988 TIMING: 49261000 CPU: 102535, 0.00973467/step Wall: 102535, 0.00973467/step, 1.99831 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49261000 1881.5852 10360.8318 6890.8390 104.5143 -81307.5428 569.8064 0.0000 0.0000 24276.5896 -37223.3766 308.5101 -61499.9662 -37042.5643 309.4544 -179.8167 -137.3458 351610.0971 -23.2021 -22.7534 PRESSURE: 49261500 -70.9199 -28.8 -133.73 -28.8 -333.033 -325.152 -133.73 -325.152 -545.397 GPRESSURE: 49261500 -108.905 -332.168 -100.574 -45.9035 -269.176 -337.458 -3.2198 -221.616 -450.158 PRESSAVG: 49261500 -13.6922 -46.9124 3.51373 -46.9124 -41.5705 -45.2966 3.51373 -45.2966 -8.73558 GPRESSAVG: 49261500 -12.1738 -44.7766 3.76535 -46.4289 -41.0742 -47.294 5.02126 -44.3844 -9.14964 TIMING: 49261500 CPU: 102540, 0.00976589/step Wall: 102540, 0.00976589/step, 2.00336 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49261500 1868.4824 10426.8097 6928.9247 85.9933 -81365.4291 477.2262 0.0000 0.0000 24343.3243 -37234.6684 309.3581 -61577.9927 -37057.9051 308.5916 -316.4498 -276.0795 350399.4394 -21.3328 -20.7992 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 140 load 0.041623 is 12.7% of average load 0.328873 LDB: Average compute 0.012411 is 3.8% of average load 0.328873 LDB: TIME 102544 LOAD: AVG 0.328873 MAX 0.359492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102544 LOAD: AVG 0.328873 MAX 0.359492 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102544 LOAD: AVG 0.328873 MAX 0.348432 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102544 LDB: =============== DONE WITH MIGRATION ================ 102544 Info: useSync: 1 useProxySync: 0 PRESSURE: 49262000 -327.839 -0.850248 -404.554 -0.850248 -484.666 302.039 -404.554 302.039 -322.195 GPRESSURE: 49262000 -211.374 77.5952 -329.849 89.9978 -470.255 326.196 -444.222 342.395 -360.32 PRESSAVG: 49262000 -14.7157 -30.2518 -9.80389 -30.2518 25.931 -29.0925 -9.80389 -29.0925 -5.88579 GPRESSAVG: 49262000 -17.0337 -30.0037 -10.2131 -28.8202 25.4372 -28.7724 -10.3303 -30.8892 -6.5132 TIMING: 49262000 CPU: 102544, 0.00972331/step Wall: 102544, 0.00972332/step, 1.99328 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49262000 1932.0445 10391.5314 6878.1247 104.4990 -81557.1720 642.3477 0.0000 0.0000 24329.2558 -37279.3690 309.1793 -61608.6247 -37102.5519 309.5825 -378.2332 -347.3163 350662.3329 1.7765 0.6301 PRESSURE: 49262500 103.341 83.6875 103.473 83.6875 -763.08 -184.997 103.473 -184.997 -294.495 GPRESSURE: 49262500 50.6861 216.769 29.2135 125.935 -705.59 -279.592 13.4962 -30.7973 -224.679 PRESSAVG: 49262500 -18.7558 1.95017 -8.90864 1.95017 34.5738 22.9229 -8.90864 22.9229 -16.7873 GPRESSAVG: 49262500 -17.2329 1.08213 -7.97689 2.31511 33.198 19.8853 -7.27245 23.5439 -16.6016 TIMING: 49262500 CPU: 102549, 0.00974041/step Wall: 102549, 0.00974041/step, 1.99543 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49262500 1924.6765 10441.6813 6852.5675 89.9180 -81350.6147 587.5392 0.0000 0.0000 24368.5827 -37085.6496 309.6791 -61454.2323 -36910.3266 309.6853 -318.0780 -293.1942 350759.3651 -0.3231 -0.2122 PRESSURE: 49263000 -433.015 110.849 263.653 110.849 -669.942 -301.39 263.653 -301.39 -179.694 GPRESSURE: 49263000 -399.415 111.507 451.195 256.877 -580.84 -155.992 144.031 -443.621 -255.748 PRESSAVG: 49263000 55.0068 -23.202 48.9527 -23.202 -49.5371 -32.1648 48.9527 -32.1648 -13.5001 GPRESSAVG: 49263000 55.734 -22.9463 49.1744 -23.0034 -50.7284 -29.7439 46.8941 -32.1438 -14.1446 TIMING: 49263000 CPU: 102554, 0.00970902/step Wall: 102554, 0.00970902/step, 1.98765 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49263000 1919.8962 10453.9110 6854.2206 95.0521 -81421.3862 511.1800 0.0000 0.0000 24568.5984 -37018.5279 312.2209 -61587.1263 -36841.8216 310.9035 -427.5505 -412.0009 350190.3672 -2.6768 -3.0463 LDB: ============= START OF LOAD BALANCING ============== 102559 LDB: ============== END OF LOAD BALANCING =============== 102559 LDB: =============== DONE WITH MIGRATION ================ 102559 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102560 LDB: Largest compute 2601 load 0.042573 is 12.8% of average load 0.331704 LDB: Average compute 0.012488 is 3.8% of average load 0.331704 LDB: TIME 102560 LOAD: AVG 0.331704 MAX 0.356019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102560 LOAD: AVG 0.331704 MAX 0.356019 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102560 LOAD: AVG 0.331704 MAX 0.350688 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102560 LDB: =============== DONE WITH MIGRATION ================ 102560 Info: useSync: 1 useProxySync: 0 PRESSURE: 49263500 -397.665 -14.4255 52.8224 -14.4255 126.189 159.036 52.8224 159.036 -123.112 GPRESSURE: 49263500 -249.965 -54.1563 99.5091 -42.2049 -46.4788 196.732 36.6568 266.298 -49.1568 PRESSAVG: 49263500 -21.7019 -28.1634 45.9081 -28.1634 14.6462 21.2742 45.9081 21.2742 38.6935 GPRESSAVG: 49263500 -20.7529 -25.4054 47.8929 -28.479 14.587 20.5614 47.1805 21.419 37.5929 TIMING: 49263500 CPU: 102559, 0.00981326/step Wall: 102559, 0.00981326/step, 2.00763 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49263500 1912.9590 10483.4778 6911.4108 83.2563 -81360.4153 552.9367 0.0000 0.0000 24385.3689 -37031.0057 309.8924 -61416.3747 -36848.7251 310.5061 -131.5294 -115.2003 349543.0942 10.5459 10.4756 PRESSURE: 49264000 345.878 282.713 288.926 282.713 -165.736 32.5262 288.926 32.5262 270.35 GPRESSURE: 49264000 449.064 137.24 289.467 127.885 -89.7416 -13.7748 352.625 173.195 167.783 PRESSAVG: 49264000 -44.3017 -40.4372 24.2988 -40.4372 47.311 -31.0417 24.2988 -31.0417 3.70302 GPRESSAVG: 49264000 -43.0317 -41.8728 22.1628 -39.1358 48.3625 -31.2764 23.4719 -28.5821 3.30927 TIMING: 49264000 CPU: 102564, 0.00976921/step Wall: 102564, 0.00976921/step, 1.99726 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49264000 1924.0570 10408.7921 6903.1412 84.0707 -81518.2187 768.5855 0.0000 0.0000 24384.6814 -37044.8909 309.8837 -61429.5723 -36865.7174 310.4085 150.1642 175.7017 350281.0595 2.2374 2.8800 PRESSURE: 49264500 351.595 147.728 575.628 147.728 105.46 356.012 575.628 356.012 788.198 GPRESSURE: 49264500 370.087 122.692 426.677 382.917 278.264 184.558 456.228 299.892 714.983 PRESSAVG: 49264500 -67.6334 -24.9466 44.0617 -24.9466 66.4003 -25.411 44.0617 -25.411 -7.14147 GPRESSAVG: 49264500 -64.9277 -25.4449 45.7764 -24.2008 66.3838 -24.3931 44.8981 -27.2375 -7.13916 TIMING: 49264500 CPU: 102569, 0.00973858/step Wall: 102569, 0.00973858/step, 1.98965 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49264500 1886.2946 10567.0068 6914.2684 89.8465 -81408.0386 583.3887 0.0000 0.0000 24516.8217 -36850.4119 311.5630 -61367.2336 -36672.5656 310.8366 415.0843 454.4448 350108.0903 -2.7915 -1.8943 LDB: ============= START OF LOAD BALANCING ============== 102575 LDB: ============== END OF LOAD BALANCING =============== 102575 LDB: =============== DONE WITH MIGRATION ================ 102575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102575 LDB: Largest compute 2828 load 0.042413 is 12.8% of average load 0.330970 LDB: Average compute 0.012467 is 3.8% of average load 0.330970 LDB: TIME 102575 LOAD: AVG 0.33097 MAX 0.356083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102575 LOAD: AVG 0.33097 MAX 0.356083 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102575 LOAD: AVG 0.33097 MAX 0.349803 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102575 LDB: =============== DONE WITH MIGRATION ================ 102575 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49265000 WRITING COORDINATES TO RESTART FILE AT STEP 49265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49265000 91.0112 98.5224 117.516 98.5224 214.162 -142.502 117.516 -142.502 312.892 GPRESSURE: 49265000 142.128 240.48 50.5272 -31.3176 342.422 -172.406 72.1224 -81.2415 232.703 PRESSAVG: 49265000 -5.99563 0.0988654 16.0441 0.0988655 -8.73311 54.9825 16.0441 54.9825 9.45425 GPRESSAVG: 49265000 -8.18505 1.11073 13.6086 -2.09635 -7.98462 55.4876 15.8899 54.7737 8.63292 TIMING: 49265000 CPU: 102574, 0.00976646/step Wall: 102574, 0.00976647/step, 1.99399 hours remaining, 3952.523438 MB of memory 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 1864.1796 10418.9333 6836.2261 90.4799 -81533.6246 773.6035 0.0000 0.0000 24363.7952 -37186.4070 309.6183 -61550.2022 -37008.2108 310.2013 206.0218 239.0844 348909.1729 -1.7582 -2.5123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49265000 PRESSURE: 49265500 -175.62 54.7321 -338.609 54.7321 -574.171 -263.416 -338.609 -263.416 -127.311 GPRESSURE: 49265500 -230.184 179.045 -228.791 215.032 -484.97 -215.393 -271.934 -94.9536 -108.869 PRESSAVG: 49265500 -7.23948 -7.06846 12.4529 -7.06846 6.0917 27.3729 12.4529 27.3729 4.05026 GPRESSAVG: 49265500 -7.16196 -5.29595 14.2395 -7.31427 5.28492 27.635 8.74531 28.7469 2.89318 TIMING: 49265500 CPU: 102579, 0.00969535/step Wall: 102579, 0.00969535/step, 1.97812 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49265500 1917.0830 10584.8999 6888.3935 85.7065 -81457.0257 560.2417 0.0000 0.0000 24401.6313 -37019.0699 310.0991 -61420.7012 -36840.2161 310.6170 -292.3672 -274.6746 349572.8593 0.9675 0.3387 PRESSURE: 49266000 -253.115 -35.455 70.9186 -35.455 392.645 120.412 70.9186 120.412 177.593 GPRESSURE: 49266000 -169.18 8.79688 130.746 113.463 489.382 8.52844 -7.93016 219.123 63.226 PRESSAVG: 49266000 3.59733 -45.9953 -31.9076 -45.9953 -22.8342 0.91954 -31.9076 0.91954 10.6276 GPRESSAVG: 49266000 2.39295 -45.2315 -31.4776 -46.3505 -22.7635 -0.75355 -32.6188 1.44966 10.7345 TIMING: 49266000 CPU: 102583, 0.00974622/step Wall: 102583, 0.00974622/step, 1.98715 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49266000 1905.1105 10376.9917 6811.1631 85.2271 -81366.1103 641.7828 0.0000 0.0000 24517.3764 -37028.4588 311.5700 -61545.8352 -36853.3768 311.0510 105.7080 127.8095 350051.6464 -2.8697 -3.2120 PRESSURE: 49266500 295.861 -54.1533 -172.075 -54.1533 126.555 514.129 -172.075 514.129 -269.146 GPRESSURE: 49266500 413.318 -40.3607 -41.9819 37.7502 98.81 467.187 -384.003 419.834 -304.163 PRESSAVG: 49266500 -28.33 -40.0064 6.42534 -40.0064 5.10293 -59.0159 6.42534 -59.0159 4.21935 GPRESSAVG: 49266500 -29.7415 -43.082 4.61958 -42.2721 3.92984 -58.7674 7.49254 -58.1104 2.77929 TIMING: 49266500 CPU: 102588, 0.00970068/step Wall: 102588, 0.00970068/step, 1.97651 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49266500 1863.3285 10304.9109 6854.1136 82.8245 -81284.4429 633.4386 0.0000 0.0000 24415.4185 -37130.4083 310.2743 -61545.8268 -36946.9200 310.6059 51.0900 69.3217 349596.4404 -6.3359 -7.6775 LDB: ============= START OF LOAD BALANCING ============== 102590 LDB: ============== END OF LOAD BALANCING =============== 102590 LDB: =============== DONE WITH MIGRATION ================ 102590 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102591 LDB: Largest compute 2528 load 0.044786 is 13.5% of average load 0.331231 LDB: Average compute 0.012484 is 3.8% of average load 0.331231 LDB: TIME 102591 LOAD: AVG 0.331231 MAX 0.356501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102591 LOAD: AVG 0.331231 MAX 0.356501 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102591 LOAD: AVG 0.331231 MAX 0.350101 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102591 LDB: =============== DONE WITH MIGRATION ================ 102591 Info: useSync: 1 useProxySync: 0 PRESSURE: 49267000 -312.55 176.544 262.259 176.544 -541.3 217.909 262.259 217.909 -225.932 GPRESSURE: 49267000 -295.113 99.9975 116.077 348.541 -423.561 124.712 199.952 391.99 -271.074 PRESSAVG: 49267000 -15.8247 -13.1103 -19.9192 -13.1103 14.4797 -9.17417 -19.9192 -9.17417 11.3286 GPRESSAVG: 49267000 -15.0163 -11.5289 -19.4221 -13.323 15.7164 -10.4994 -21.602 -8.53325 12.1519 TIMING: 49267000 CPU: 102593, 0.00978788/step Wall: 102593, 0.00978788/step, 1.99292 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49267000 1936.1082 10391.0130 6878.5694 82.7556 -81142.3808 479.5025 0.0000 0.0000 24450.0429 -36924.3892 310.7143 -61374.4322 -36745.3395 310.6047 -359.9275 -329.9162 350594.2194 3.3279 4.2840 PRESSURE: 49267500 -126.915 -198.649 318.334 -198.649 251.911 36.1264 318.334 36.1264 -533.915 GPRESSURE: 49267500 -17.7513 -22.8936 191.315 -394.105 214.304 -130.952 324.092 58.3937 -612.957 PRESSAVG: 49267500 19.3 -13.7498 0.636726 -13.7498 -24.1796 -6.61729 0.636726 -6.61729 10.8284 GPRESSAVG: 49267500 20.8083 -15.5096 1.85301 -14.1619 -24.1822 -6.67045 0.858178 -7.32012 9.04244 TIMING: 49267500 CPU: 102598, 0.00976137/step Wall: 102598, 0.00976137/step, 1.98617 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49267500 1954.0554 10448.0149 6839.3760 89.6291 -81308.9929 561.9766 0.0000 0.0000 24534.9354 -36881.0055 311.7932 -61415.9409 -36700.7361 311.7490 -136.3063 -138.8014 349799.6221 1.9829 1.8895 PRESSURE: 49268000 -173.81 133.98 228.236 133.98 -276.375 210.215 228.236 210.215 62.8779 GPRESSURE: 49268000 -221.72 104.083 81.9321 -9.67864 -120.077 129.296 -31.7064 215.273 -35.2286 PRESSAVG: 49268000 -50.009 12.4688 -53.5373 12.4688 6.56117 -32.5063 -53.5373 -32.5063 1.62003 GPRESSAVG: 49268000 -50.3652 11.0582 -53.7769 11.6536 6.61718 -31.2356 -53.0492 -34.7005 0.41888 TIMING: 49268000 CPU: 102603, 0.00972539/step Wall: 102603, 0.00972539/step, 1.9775 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49268000 1896.3025 10411.8560 6895.3577 91.4552 -81022.7453 456.2401 0.0000 0.0000 24104.5141 -37167.0196 306.3233 -61271.5338 -37002.7125 310.2096 -129.1024 -125.6752 350914.8776 -13.9426 -14.4430 LDB: ============= START OF LOAD BALANCING ============== 102606 LDB: ============== END OF LOAD BALANCING =============== 102606 LDB: =============== DONE WITH MIGRATION ================ 102606 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102606 LDB: Largest compute 2528 load 0.043328 is 13.1% of average load 0.330034 LDB: Average compute 0.012444 is 3.8% of average load 0.330034 LDB: TIME 102606 LOAD: AVG 0.330034 MAX 0.358408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102606 LOAD: AVG 0.330034 MAX 0.358408 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102606 LOAD: AVG 0.330034 MAX 0.349087 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102606 LDB: =============== DONE WITH MIGRATION ================ 102606 Info: useSync: 1 useProxySync: 0 PRESSURE: 49268500 -253.233 74.7004 83.666 74.7004 -322.102 91.3929 83.666 91.3929 212.936 GPRESSURE: 49268500 -160.158 -62.1291 60.4493 -50.1612 -217.929 -82.4787 148.337 219.413 166.622 PRESSAVG: 49268500 -0.866009 -9.55473 -52.3754 -9.55473 49.5207 -29.9443 -52.3754 -29.9443 -16.8057 GPRESSAVG: 49268500 1.61238 -11.3317 -52.4389 -12.2625 50.59 -30.9805 -51.9919 -29.7945 -16.3541 TIMING: 49268500 CPU: 102608, 0.00970466/step Wall: 102608, 0.00970466/step, 1.97193 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49268500 1882.6819 10407.5688 6879.2416 91.1814 -81212.0676 622.5091 0.0000 0.0000 24379.0228 -36949.8621 309.8118 -61328.8848 -36778.1185 309.7916 -120.7998 -70.4883 350372.0169 10.6163 11.9494 PRESSURE: 49269000 -506.485 195.403 -237.273 195.403 -9.21758 364.783 -237.273 364.783 -864.3 GPRESSURE: 49269000 -566.113 108.041 -52.7947 60.1844 84.7846 394.519 -75.1889 90.2678 -818.888 PRESSAVG: 49269000 -51.71 3.94154 -14.5999 3.94154 32.7344 -18.5632 -14.5999 -18.5632 27.9697 GPRESSAVG: 49269000 -51.8699 2.8168 -13.3488 5.74437 32.939 -20.3102 -14.335 -17.8966 30.3053 TIMING: 49269000 CPU: 102613, 0.00968191/step Wall: 102613, 0.00968191/step, 1.96597 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49269000 1955.0338 10283.2063 6889.7681 87.7675 -81488.8249 698.7027 0.0000 0.0000 24456.8862 -37117.4604 310.8013 -61574.3466 -36936.5357 309.8276 -460.0010 -433.4055 351613.2391 2.9980 3.7915 PRESSURE: 49269500 873.275 273.729 67.7006 273.729 22.1354 -17.2285 67.7006 -17.2285 -53.0364 GPRESSURE: 49269500 733.642 -8.24685 -53.4409 229.171 161.738 -43.3456 175.715 -82.7945 19.4402 PRESSAVG: 49269500 -93.1907 -70.1994 9.16808 -70.1994 119.675 8.34311 9.16808 8.34311 -6.2635 GPRESSAVG: 49269500 -92.0309 -69.7114 9.72549 -70.1034 120.3 6.91054 10.3446 7.21186 -5.81952 TIMING: 49269500 CPU: 102617, 0.00969105/step Wall: 102617, 0.00969105/step, 1.96648 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49269500 1883.8835 10554.6603 6851.1021 86.0987 -81303.9249 761.9764 0.0000 0.0000 24234.8043 -36931.3995 307.9790 -61166.2038 -36758.9673 310.4001 280.7914 304.9403 349553.5670 6.7403 7.4831 LDB: ============= START OF LOAD BALANCING ============== 102622 LDB: ============== END OF LOAD BALANCING =============== 102622 LDB: =============== DONE WITH MIGRATION ================ 102622 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102622 LDB: Largest compute 2527 load 0.042054 is 12.8% of average load 0.328986 LDB: Average compute 0.012456 is 3.8% of average load 0.328986 LDB: TIME 102622 LOAD: AVG 0.328986 MAX 0.357932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102622 LOAD: AVG 0.328986 MAX 0.357932 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102622 LOAD: AVG 0.328986 MAX 0.348258 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102622 LDB: =============== DONE WITH MIGRATION ================ 102622 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 299.028 299.811 229.504 299.811 274.002 151.715 229.504 151.715 -20.4372 GPRESSURE: 49270000 235.83 377.243 228.943 299.628 296.332 -40.8421 418.591 25.2255 56.9769 PRESSAVG: 49270000 -11.5942 -12.5681 47.1596 -12.5681 11.8723 38.3985 47.1596 38.3985 -2.34838 GPRESSAVG: 49270000 -10.8667 -13.844 47.4531 -14.0291 11.5504 38.2162 50.4629 38.3462 -1.91197 TIMING: 49270000 CPU: 102622, 0.00978291/step Wall: 102622, 0.00978291/step, 1.98376 hours remaining, 3952.523438 MB of memory 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 1862.3803 10497.5731 6864.7456 88.1135 -81423.4059 743.9969 0.0000 0.0000 24398.6835 -36967.9131 310.0616 -61366.5967 -36789.8319 310.5904 184.1977 196.3794 349994.5885 -0.6901 -0.4094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49270000 PRESSURE: 49270500 -734.68 418.763 -64.1255 418.763 -380.656 -44.8365 -64.1255 -44.8365 169.877 GPRESSURE: 49270500 -757.823 311.101 -150.102 477.924 -310.023 -139.364 -40.5115 -88.1859 117.863 PRESSAVG: 49270500 -49.6362 -41.1486 30.3913 -41.1486 58.9994 -41.9562 30.3913 -41.9562 31.6942 GPRESSAVG: 49270500 -50.6276 -40.481 28.9313 -39.4858 59.4253 -41.3509 30.7876 -41.3925 31.8133 TIMING: 49270500 CPU: 102627, 0.0096992/step Wall: 102627, 0.0096992/step, 1.96544 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49270500 1895.3874 10357.4619 6812.7931 95.6660 -81335.3613 522.8009 0.0000 0.0000 24460.8161 -37190.4359 310.8512 -61651.2520 -36999.3880 310.0317 -315.1528 -316.6608 350262.0886 13.6858 13.5370 PRESSURE: 49271000 -4.21924 -134.901 -257.804 -134.901 -394.035 -265.343 -257.804 -265.343 225.255 GPRESSURE: 49271000 30.9226 -101.792 -199.24 106.971 -160.534 -301.64 -172.056 -173.275 31.9249 PRESSAVG: 49271000 21.3154 -97.4662 -17.0805 -97.4662 -42.2954 -7.28855 -17.0805 -7.28855 -3.39574 GPRESSAVG: 49271000 22.1614 -99.2638 -16.3721 -96.8213 -41.6383 -6.639 -17.2954 -6.64217 -4.01208 TIMING: 49271000 CPU: 102632, 0.00975595/step Wall: 102632, 0.00975596/step, 1.97558 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49271000 1882.3204 10495.9805 6839.3353 90.5861 -81569.9872 670.7047 0.0000 0.0000 24383.2365 -37207.8238 309.8653 -61591.0602 -37031.8010 310.0749 -57.6666 -32.5621 350665.4957 -8.1253 -7.8297 LDB: ============= START OF LOAD BALANCING ============== 102637 LDB: ============== END OF LOAD BALANCING =============== 102637 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102637 LDB: ============= START OF LOAD BALANCING ============== 102638 LDB: Largest compute 2527 load 0.044842 is 13.6% of average load 0.330547 LDB: Average compute 0.012485 is 3.8% of average load 0.330547 LDB: TIME 102638 LOAD: AVG 0.330547 MAX 0.355052 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102638 LOAD: AVG 0.330547 MAX 0.355052 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102638 LOAD: AVG 0.330547 MAX 0.349601 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102638 LDB: =============== DONE WITH MIGRATION ================ 102638 Info: useSync: 1 useProxySync: 0 PRESSURE: 49271500 507.563 440.175 -69.1297 440.175 63.2606 -206.23 -69.1297 -206.23 182.353 GPRESSURE: 49271500 417.962 420.368 -14.6513 394.606 280.356 -122.001 205.298 -106.882 144.932 PRESSAVG: 49271500 20.2516 -16.2018 -32.4989 -16.2018 15.2372 -35.7615 -32.4989 -35.7615 -11.8631 GPRESSAVG: 49271500 18.4266 -15.2148 -32.6726 -18.4923 14.9388 -35.9292 -32.0983 -36.3265 -11.2052 TIMING: 49271500 CPU: 102637, 0.00973191/step Wall: 102637, 0.00973191/step, 1.96936 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49271500 1927.6667 10336.2389 6873.3564 93.5439 -81678.6042 827.1806 0.0000 0.0000 24321.7251 -37298.8925 309.0836 -61620.6176 -37122.2063 309.5596 251.0586 281.0834 348505.9956 7.8752 7.3867 PRESSURE: 49272000 67.3502 -30.4483 69.9513 -30.4483 -36.1647 -4.61235 69.9513 -4.61235 -509.86 GPRESSURE: 49272000 163.684 -61.7468 -33.6795 -34.6949 -77.7953 -6.2748 181.99 -159.541 -497.87 PRESSAVG: 49272000 -7.17763 -46.926 -21.6022 -46.926 12.6196 -46.5456 -21.6022 -46.5456 -11.4421 GPRESSAVG: 49272000 -6.64676 -47.1664 -19.3841 -44.1402 13.1926 -45.4661 -20.957 -46.5654 -11.9151 TIMING: 49272000 CPU: 102642, 0.0097321/step Wall: 102642, 0.0097321/step, 1.96805 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49272000 1908.3489 10270.9102 6902.1090 90.2740 -81102.5180 471.9888 0.0000 0.0000 24241.9095 -37216.9776 308.0693 -61458.8871 -37030.9144 309.3598 -159.5583 -137.3272 350620.3991 -2.0000 -1.7898 PRESSURE: 49272500 -581.577 183.462 151.68 183.462 -42.3618 -179.815 151.68 -179.815 -477.278 GPRESSURE: 49272500 -448.369 169.01 246.717 153.338 -141.996 -49.8633 198.277 -170.88 -447.131 PRESSAVG: 49272500 24.6964 -24.5713 3.69614 -24.5713 -22.7325 -2.06274 3.69614 -2.06274 -16.6818 GPRESSAVG: 49272500 23.8181 -24.8655 3.54689 -26.7073 -21.4246 -0.537748 3.46257 -2.23897 -16.8718 TIMING: 49272500 CPU: 102647, 0.00969439/step Wall: 102647, 0.00969439/step, 1.95908 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49272500 1946.0892 10476.3814 6877.6662 80.1239 -81399.7782 661.5646 0.0000 0.0000 24290.5980 -37067.3550 308.6881 -61357.9530 -36888.6564 309.3641 -367.0725 -345.8320 349212.8041 -4.9060 -4.8261 LDB: ============= START OF LOAD BALANCING ============== 102653 LDB: ============== END OF LOAD BALANCING =============== 102653 LDB: =============== DONE WITH MIGRATION ================ 102653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102653 LDB: Largest compute 2632 load 0.043124 is 13.1% of average load 0.329826 LDB: Average compute 0.012409 is 3.8% of average load 0.329826 LDB: TIME 102653 LOAD: AVG 0.329826 MAX 0.35819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102653 LOAD: AVG 0.329826 MAX 0.35819 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102653 LOAD: AVG 0.329826 MAX 0.349451 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102653 LDB: =============== DONE WITH MIGRATION ================ 102653 Info: useSync: 1 useProxySync: 0 PRESSURE: 49273000 -211.096 -41.2762 307.464 -41.2762 178.368 -175.944 307.464 -175.944 133.814 GPRESSURE: 49273000 -199.876 -261.29 218.736 115.563 204.648 -130.699 266.905 4.80366 72.6599 PRESSAVG: 49273000 -36.3447 -43.1428 44.2156 -43.1428 53.2772 -16.0855 44.2156 -16.0855 12.2036 GPRESSAVG: 49273000 -34.0832 -42.1039 44.1724 -44.1052 53.5769 -18.4838 43.453 -15.2227 10.6415 TIMING: 49273000 CPU: 102652, 0.00971378/step Wall: 102652, 0.00971378/step, 1.96164 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49273000 1878.4785 10555.6445 6864.4774 91.4384 -81556.2017 729.1103 0.0000 0.0000 24404.1726 -37032.8800 310.1314 -61437.0526 -36857.7226 310.3639 33.6955 25.8106 350882.2231 9.7121 10.0451 PRESSURE: 49273500 -284.445 -598.203 23.7541 -598.203 479.928 -301.516 23.7541 -301.516 -35.318 GPRESSURE: 49273500 -307.831 -384.838 -15.3737 -450.846 620.552 -53.469 -60.1736 -327.588 -61.6574 PRESSAVG: 49273500 -75.4407 -105.008 -4.66566 -105.008 28.3927 11.0214 -4.66566 11.0214 -24.0272 GPRESSAVG: 49273500 -75.8079 -104.233 -3.59313 -105.003 29.0264 12.8098 -4.19223 11.8039 -23.8979 TIMING: 49273500 CPU: 102656, 0.00970497/step Wall: 102656, 0.00970497/step, 1.95852 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49273500 1884.6630 10409.6382 6821.3552 94.1226 -81519.7880 801.7267 0.0000 0.0000 24433.1882 -37075.0942 310.5001 -61508.2823 -36891.1520 311.0920 53.3882 83.6879 349829.9795 -23.6917 -23.5598 PRESSURE: 49274000 -133.543 59.3405 128.723 59.3405 97.1887 -60.9444 128.723 -60.9444 232.634 GPRESSURE: 49274000 -125.117 13.8851 227.528 74.7413 88.5741 -161.366 -4.79539 -37.415 259.423 PRESSAVG: 49274000 -36.6955 -86.4823 5.65834 -86.4823 49.4799 20.2238 5.65834 20.2238 20.7401 GPRESSAVG: 49274000 -38.0131 -85.8745 6.30579 -86.5609 50.141 19.854 4.97345 21.9816 21.0913 TIMING: 49274000 CPU: 102661, 0.00971519/step Wall: 102661, 0.00971519/step, 1.95923 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49274000 1918.5904 10432.6645 6857.1931 85.1068 -81670.4831 801.3316 0.0000 0.0000 24419.6559 -37155.9409 310.3282 -61575.5968 -36987.4175 310.9238 65.4264 74.2934 350462.1021 11.1748 11.0731 PRESSURE: 49274500 220.537 -154.176 123.903 -154.176 -45.4236 15.4523 123.903 15.4523 10.4301 GPRESSURE: 49274500 398.215 -94.6853 30.9431 -181.457 -36.7827 74.717 81.0593 -53.3467 -119.982 PRESSAVG: 49274500 -58.0552 -38.9245 2.1813 -38.9245 11.1989 41.1587 2.1813 41.1587 14.9424 GPRESSAVG: 49274500 -56.7389 -38.9078 3.98469 -40.2103 11.2181 41.7951 0.367457 40.7615 12.5253 TIMING: 49274500 CPU: 102666, 0.00967948/step Wall: 102666, 0.00967948/step, 1.95068 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49274500 1904.4041 10336.0602 6840.0621 92.1535 -81566.2514 768.2675 0.0000 0.0000 24149.2317 -37476.0723 306.8916 -61625.3040 -37300.1924 309.9602 61.8480 80.4835 350389.5193 -10.6380 -10.9985 LDB: ============= START OF LOAD BALANCING ============== 102668 LDB: ============== END OF LOAD BALANCING =============== 102668 LDB: =============== DONE WITH MIGRATION ================ 102668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102669 LDB: Largest compute 100 load 0.045723 is 13.9% of average load 0.330071 LDB: Average compute 0.012438 is 3.8% of average load 0.330071 LDB: TIME 102669 LOAD: AVG 0.330071 MAX 0.362186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102669 LOAD: AVG 0.330071 MAX 0.362186 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102669 LOAD: AVG 0.330071 MAX 0.349074 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102669 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102669 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 162.854 66.7219 82.0898 66.7219 -450.497 -182.484 82.0898 -182.484 658.969 GPRESSURE: 49275000 253.317 -23.8613 129.884 45.3186 -391.927 -123.85 38.5127 -22.1883 626.192 PRESSAVG: 49275000 28.2633 20.6053 22.4037 20.6053 -7.29881 1.04377 22.4037 1.04377 -1.8427 GPRESSAVG: 49275000 28.3297 22.3829 22.3076 20.1093 -5.48659 0.127513 21.6426 -0.627751 -1.62866 TIMING: 49275000 CPU: 102671, 0.0097522/step Wall: 102671, 0.0097522/step, 1.96398 hours remaining, 3952.523438 MB of memory 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 1910.2141 10304.5907 6832.5518 92.0525 -81657.7055 773.3405 0.0000 0.0000 24467.9453 -37277.0107 310.9418 -61744.9560 -37093.8532 309.5569 123.7754 162.5272 349478.9722 6.3739 7.0715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49275000 PRESSURE: 49275500 174.352 169.197 -253.704 169.197 -93.4511 -303.227 -253.704 -303.227 61.9571 GPRESSURE: 49275500 104.567 165.552 -174.577 328.384 55.2207 -292.448 -38.3184 -202.388 -5.94559 PRESSAVG: 49275500 -31.5539 -46.5901 -17.2544 -46.5901 12.6527 5.44387 -17.2544 5.44387 -21.1328 GPRESSAVG: 49275500 -33.3402 -47.1271 -15.5688 -46.6066 14.8597 3.84702 -18.018 3.13302 -21.5584 TIMING: 49275500 CPU: 102676, 0.00971705/step Wall: 102676, 0.00971705/step, 1.95556 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49275500 1836.6316 10352.8997 6826.1124 84.7375 -81261.2435 556.9436 0.0000 0.0000 24476.6411 -37127.2775 311.0523 -61603.9186 -36950.3839 310.1583 47.6194 51.2808 350754.4121 -13.3447 -13.3463 PRESSURE: 49276000 -141.126 -190.374 68.0443 -190.374 -329.09 -220.625 68.0443 -220.625 559.962 GPRESSURE: 49276000 -157.039 -69.3011 -1.91102 -244.4 -346.401 -126.343 -95.2319 -193.071 608.184 PRESSAVG: 49276000 -23.6828 -12.1334 -7.91002 -12.1334 86.1833 -21.1885 -7.91002 -21.1885 11.8771 GPRESSAVG: 49276000 -22.2181 -11.9883 -8.69938 -12.407 83.9454 -20.5787 -9.82986 -18.4117 11.3606 TIMING: 49276000 CPU: 102681, 0.00964686/step Wall: 102681, 0.00964685/step, 1.94009 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49276000 1855.4232 10298.7423 6884.6691 91.7762 -81656.7201 790.3776 0.0000 0.0000 24383.3485 -37352.3833 309.8668 -61735.7318 -37178.6758 309.9060 29.9154 34.9145 351272.1206 24.7925 24.3626 LDB: ============= START OF LOAD BALANCING ============== 102684 LDB: ============== END OF LOAD BALANCING =============== 102684 LDB: =============== DONE WITH MIGRATION ================ 102684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102684 LDB: Largest compute 914 load 0.041918 is 12.8% of average load 0.328628 LDB: Average compute 0.012405 is 3.8% of average load 0.328628 LDB: TIME 102684 LOAD: AVG 0.328628 MAX 0.356284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102684 LOAD: AVG 0.328628 MAX 0.356284 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102684 LOAD: AVG 0.328628 MAX 0.347852 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102684 LDB: =============== DONE WITH MIGRATION ================ 102684 Info: useSync: 1 useProxySync: 0 PRESSURE: 49276500 -86.5031 74.2074 -239.814 74.2074 234.961 -125.258 -239.814 -125.258 -13.1642 GPRESSURE: 49276500 -2.34905 -46.2347 -303.008 201.959 195.883 -75.8503 -42.8122 -34.4509 -79.9481 PRESSAVG: 49276500 -12.6961 -73.4539 4.87312 -73.4539 -31.0265 3.83772 4.87312 3.83772 14.5826 GPRESSAVG: 49276500 -13.2866 -72.8327 4.10162 -73.3488 -31.1135 2.31945 5.01186 3.75433 14.2176 TIMING: 49276500 CPU: 102685, 0.00970329/step Wall: 102685, 0.00970329/step, 1.95009 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49276500 1864.4443 10373.7032 6770.7573 87.2531 -81582.7250 701.4564 0.0000 0.0000 24418.2167 -37366.8941 310.3099 -61785.1108 -37179.8586 308.6937 45.0980 37.8618 350562.4546 -9.7134 -10.0608 PRESSURE: 49277000 -507.005 -73.4419 -133.802 -73.4419 -400.717 83.0572 -133.802 83.0572 -4.97198 GPRESSURE: 49277000 -527.849 -72.789 -77.6172 -23.5113 -318.027 141.067 -82.4764 233.202 -24.048 PRESSAVG: 49277000 -24.6825 -42.6628 54.2646 -42.6628 -43.4911 44.1158 54.2646 44.1158 -19.2472 GPRESSAVG: 49277000 -24.9447 -42.2666 54.3864 -41.8493 -43.8699 44.7993 54.0734 43.1623 -18.8915 TIMING: 49277000 CPU: 102690, 0.00970133/step Wall: 102690, 0.00970133/step, 1.94835 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49277000 2019.4801 10468.3065 6930.5821 81.6610 -81547.7608 614.3379 0.0000 0.0000 24485.7105 -36947.6828 311.1676 -61433.3933 -36775.1609 311.0557 -304.2315 -289.9748 351212.0753 -29.1403 -29.2354 PRESSURE: 49277500 443.601 -122.187 -90.6105 -122.187 416.662 -681.681 -90.6105 -681.681 386.561 GPRESSURE: 49277500 500.062 -215.945 13.6917 -176.474 335.429 -628.326 -76.2349 -494.222 419.36 PRESSAVG: 49277500 2.12569 -49.7937 -6.26897 -49.7937 -34.7183 -13.4142 -6.26897 -13.4142 -18.8849 GPRESSAVG: 49277500 0.937056 -51.8067 -7.50783 -50.3004 -34.4188 -14.2312 -5.38787 -11.0882 -17.735 TIMING: 49277500 CPU: 102695, 0.00964529/step Wall: 102695, 0.00964529/step, 1.93576 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49277500 1923.1695 10433.6883 6855.0909 90.6148 -81653.1372 955.8000 0.0000 0.0000 24562.6397 -36832.1340 312.1452 -61394.7737 -36661.6081 311.8811 415.6081 418.2836 349268.4346 -17.1592 -17.0722 LDB: ============= START OF LOAD BALANCING ============== 102699 LDB: ============== END OF LOAD BALANCING =============== 102699 LDB: =============== DONE WITH MIGRATION ================ 102699 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102700 LDB: Largest compute 100 load 0.045420 is 13.8% of average load 0.330063 LDB: Average compute 0.012424 is 3.8% of average load 0.330063 LDB: TIME 102700 LOAD: AVG 0.330063 MAX 0.354869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102700 LOAD: AVG 0.330063 MAX 0.354869 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102700 LOAD: AVG 0.330063 MAX 0.34931 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102700 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102700 PRESSURE: 49278000 298.896 33.2501 252.637 33.2501 37.0958 198.514 252.637 198.514 260.704 GPRESSURE: 49278000 431.375 29.3161 372.294 -19.2273 6.83649 209.191 305.368 186.801 237.353 PRESSAVG: 49278000 17.0308 -46.2219 33.8618 -46.2219 -10.9804 -52.3372 33.8618 -52.3372 6.51154 GPRESSAVG: 49278000 16.4828 -46.0357 34.9493 -45.541 -10.8577 -53.1968 32.7543 -51.975 5.25067 TIMING: 49278000 CPU: 102700, 0.00973036/step Wall: 102700, 0.00973036/step, 1.95148 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49278000 1971.1078 10420.9502 6839.2206 101.5829 -81731.2231 775.0362 0.0000 0.0000 24680.1340 -36943.1914 313.6384 -61623.3254 -36754.4704 311.6292 198.8986 225.1881 349160.4075 4.1873 3.6253 PRESSURE: 49278500 46.875 157.697 158.899 157.697 -857.658 -51.9144 158.899 -51.9144 -137.119 GPRESSURE: 49278500 -4.19739 273.997 246.88 -46.3148 -826.928 13.7908 181.116 51.1667 -103.916 PRESSAVG: 49278500 12.5488 -95.932 5.93552 -95.932 -53.5898 -19.28 5.93552 -19.28 -1.51796 GPRESSAVG: 49278500 14.3328 -97.4584 3.83682 -96.2064 -52.9693 -19.7273 6.49079 -19.0197 -0.824814 TIMING: 49278500 CPU: 102705, 0.00970325/step Wall: 102705, 0.00970325/step, 1.94469 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49278500 1897.3921 10457.7162 6787.4862 84.1210 -81444.5825 635.5955 0.0000 0.0000 24346.1175 -37236.1540 309.3936 -61582.2715 -37058.4087 310.6429 -315.9673 -311.6804 352024.2420 -14.1863 -13.1538 PRESSURE: 49279000 305.1 -196.874 -81.6186 -196.874 -163.774 -301.465 -81.6186 -301.465 -121.892 GPRESSURE: 49279000 216.17 -179.304 -58.7693 82.8101 -35.6638 -184.501 -61.8488 -314.124 -85.6598 PRESSAVG: 49279000 17.2607 -38.3658 75.0105 -38.3658 -36.6982 -8.27113 75.0105 -8.27113 6.70933 GPRESSAVG: 49279000 16.4578 -39.0198 74.1357 -36.7745 -37.1432 -8.43728 74.5206 -10.0827 6.09017 TIMING: 49279000 CPU: 102710, 0.00969061/step Wall: 102710, 0.00969061/step, 1.94081 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49279000 1953.1047 10424.7808 6893.5502 82.7121 -81310.2178 671.9336 0.0000 0.0000 24363.3886 -36920.7478 309.6131 -61284.1364 -36762.2131 310.1786 6.4781 31.6154 350885.9533 -4.2427 -4.8651 LDB: ============= START OF LOAD BALANCING ============== 102715 LDB: ============== END OF LOAD BALANCING =============== 102715 LDB: =============== DONE WITH MIGRATION ================ 102715 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102715 LDB: Largest compute 100 load 0.045460 is 13.8% of average load 0.328800 LDB: Average compute 0.012426 is 3.8% of average load 0.328800 LDB: TIME 102715 LOAD: AVG 0.3288 MAX 0.356539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102715 LOAD: AVG 0.3288 MAX 0.356539 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102715 LOAD: AVG 0.3288 MAX 0.348256 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102715 LDB: =============== DONE WITH MIGRATION ================ 102715 Info: useSync: 1 useProxySync: 0 PRESSURE: 49279500 -390.702 80.5162 462.279 80.5162 505.314 -59.5711 462.279 -59.5711 -81.8188 GPRESSURE: 49279500 -221.187 223.433 360.694 -118.681 458.388 -1.15527 341.369 -93.5399 -136.382 PRESSAVG: 49279500 -13.5706 -45.6191 30.048 -45.6191 -12.1649 2.84548 30.048 2.84548 26.9046 GPRESSAVG: 49279500 -12.3813 -46.3106 30.9576 -46.5779 -13.5403 2.90323 31.3382 2.13334 27.3154 TIMING: 49279500 CPU: 102715, 0.00968443/step Wall: 102715, 0.00968443/step, 1.93823 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49279500 1971.0874 10580.0690 6836.0333 82.1709 -81514.0634 664.3613 0.0000 0.0000 24206.3813 -37173.9602 307.6178 -61380.3414 -36996.8538 310.5421 10.9311 33.6065 349648.5493 0.3897 0.4646 WRITING COORDINATES TO DCD FILE AT STEP 49280000 WRITING COORDINATES TO RESTART FILE AT STEP 49280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49280000 -19.1383 323.552 31.7582 323.552 314.159 349.531 31.7582 349.531 647.434 GPRESSURE: 49280000 135.109 126.1 98.7706 96.541 298.561 306.095 -46.5812 273.237 607.74 PRESSAVG: 49280000 11.385 2.90448 -6.07 2.90448 -94.5532 48.2315 -6.07 48.2315 13.5907 GPRESSAVG: 49280000 9.31731 0.137452 -4.37919 3.51337 -94.6567 50.0284 -6.80508 47.0782 12.7185 TIMING: 49280000 CPU: 102719, 0.00966167/step Wall: 102719, 0.00966167/step, 1.93233 hours remaining, 3952.523438 MB of memory 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 1903.8480 10435.9378 6817.8054 91.5133 -81679.4205 676.5594 0.0000 0.0000 24452.8743 -37300.8822 310.7503 -61753.7565 -37118.1497 309.0781 314.1513 347.1367 349071.9794 -23.1925 -24.2070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49280000 PRESSURE: 49280500 -254.693 205.733 -90.4415 205.733 -93.48 -107.612 -90.4415 -107.612 -691.228 GPRESSURE: 49280500 -229.062 76.1556 -6.91764 232.248 -158.303 -97.6734 -250.556 -79.5525 -595.929 PRESSAVG: 49280500 -4.80044 -45.7886 30.0262 -45.7886 -30.9526 35.4011 30.0262 35.4011 16.406 GPRESSAVG: 49280500 -4.69627 -46.3351 29.4947 -44.7933 -29.9634 36.1301 31.2256 36.232 17.2206 TIMING: 49280500 CPU: 102724, 0.00967277/step Wall: 102724, 0.00967277/step, 1.93321 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49280500 1920.7644 10461.5208 6868.8160 94.5494 -81767.4246 531.1005 0.0000 0.0000 24324.8981 -37565.7755 309.1240 -61890.6735 -37392.5164 310.4094 -346.4670 -327.7649 349347.6428 -6.4490 -5.8130 LDB: ============= START OF LOAD BALANCING ============== 102730 LDB: ============== END OF LOAD BALANCING =============== 102730 LDB: =============== DONE WITH MIGRATION ================ 102730 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102731 LDB: Largest compute 2548 load 0.044947 is 13.7% of average load 0.328450 LDB: Average compute 0.012423 is 3.8% of average load 0.328450 LDB: TIME 102731 LOAD: AVG 0.32845 MAX 0.352146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102731 LOAD: AVG 0.32845 MAX 0.352146 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102731 LOAD: AVG 0.32845 MAX 0.347588 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102731 LDB: =============== DONE WITH MIGRATION ================ 102731 Info: useSync: 1 useProxySync: 0 PRESSURE: 49281000 -1.13073 -168.014 -88.5869 -168.014 -93.7675 266.258 -88.5869 266.258 -366.174 GPRESSURE: 49281000 -67.6008 -91.9902 12.5871 -68.0612 -44.0573 120.56 -208.962 304.426 -326.977 PRESSAVG: 49281000 -23.9117 -82.37 -45.9986 -82.37 -42.2439 -13.2767 -45.9986 -13.2767 3.0094 GPRESSAVG: 49281000 -23.4574 -81.5708 -45.1254 -84.5631 -41.8015 -14.1831 -44.9052 -13.6628 4.1509 TIMING: 49281000 CPU: 102729, 0.00963654/step Wall: 102729, 0.00963654/step, 1.92463 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49281000 1878.8287 10395.2365 6886.7119 82.0111 -81538.2704 629.8825 0.0000 0.0000 24035.1437 -37630.4560 305.4417 -61665.5997 -37453.3939 307.5662 -153.6906 -146.2117 351019.3089 -21.0488 -20.3693 PRESSURE: 49281500 -225.95 -389.623 -196.697 -389.623 -205.717 -124.888 -196.697 -124.888 -244.789 GPRESSURE: 49281500 -14.2806 -301.061 -180.201 -223.491 -202.788 50.405 -165.887 -245.228 -397.188 PRESSAVG: 49281500 33.1185 -40.2599 -62.0956 -40.2599 -42.9024 -44.5112 -62.0956 -44.5112 14.1211 GPRESSAVG: 49281500 32.0763 -41.453 -62.1259 -43.0011 -43.4123 -43.5806 -62.4049 -43.3065 14.561 TIMING: 49281500 CPU: 102734, 0.00968679/step Wall: 102734, 0.00968679/step, 1.93332 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49281500 1881.6100 10334.4967 6860.1835 95.8004 -81344.9028 470.6601 0.0000 0.0000 24239.7032 -37462.4490 308.0413 -61702.1522 -37283.0802 307.9190 -225.4856 -204.7522 350176.2836 1.4457 1.0750 PRESSURE: 49282000 426.337 212.473 -94.5591 212.473 18.8301 -194.09 -94.5591 -194.09 -672.341 GPRESSURE: 49282000 405.168 203.853 -29.4089 104.366 36.5978 -145.465 -108.426 -150.142 -578.801 PRESSAVG: 49282000 92.1031 -50.3457 -17.7185 -50.3457 -22.3891 -60.5696 -17.7185 -60.5696 8.95348 GPRESSAVG: 49282000 91.2127 -49.136 -18.3381 -49.1191 -21.3324 -59.6543 -18.6753 -59.4983 8.51908 TIMING: 49282000 CPU: 102739, 0.00968723/step Wall: 102739, 0.00968723/step, 1.93206 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49282000 1888.6786 10371.2221 6920.6498 83.5283 -81094.9012 327.3328 0.0000 0.0000 24368.5684 -37134.9212 309.6789 -61503.4897 -36955.5147 308.6559 -75.7245 -45.6783 351224.0453 26.2225 26.1331 PRESSURE: 49282500 129.633 -79.4498 -196.555 -79.4498 -99.2114 -48.8361 -196.555 -48.8361 -53.5257 GPRESSURE: 49282500 136.196 -98.5168 -337.935 -119.172 34.2362 -47.0268 -178.88 -35.6783 -147.249 PRESSAVG: 49282500 64.6307 -48.9134 -25.3775 -48.9134 -60.2492 -30.6088 -25.3775 -30.6088 -4.67665 GPRESSAVG: 49282500 65.0692 -49.8746 -24.1615 -51.1254 -61.2114 -31.4928 -22.9945 -30.8112 -4.89451 TIMING: 49282500 CPU: 102744, 0.00976904/step Wall: 102744, 0.00976904/step, 1.94702 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49282500 1892.6932 10453.6846 6819.9953 92.5084 -81472.4179 754.1599 0.0000 0.0000 24317.2569 -37142.1196 309.0269 -61459.3765 -36967.9922 310.2611 -7.7014 7.7278 349410.7334 -0.0984 -0.3456 LDB: ============= START OF LOAD BALANCING ============== 102746 LDB: ============== END OF LOAD BALANCING =============== 102746 LDB: =============== DONE WITH MIGRATION ================ 102746 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102746 LDB: Largest compute 2503 load 0.043218 is 13.1% of average load 0.330095 LDB: Average compute 0.012489 is 3.8% of average load 0.330095 LDB: TIME 102746 LOAD: AVG 0.330095 MAX 0.357943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102746 LOAD: AVG 0.330095 MAX 0.357943 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102746 LOAD: AVG 0.330095 MAX 0.349425 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102746 LDB: =============== DONE WITH MIGRATION ================ 102746 Info: useSync: 1 useProxySync: 0 PRESSURE: 49283000 -175.61 120.503 73.7198 120.503 -426.781 -145.788 73.7198 -145.788 741.195 GPRESSURE: 49283000 -199.989 47.9026 33.2192 25.6194 -181.248 -152.468 156.43 -247.038 605.833 PRESSAVG: 49283000 37.7458 24.1456 2.68776 24.1456 -51.0369 -18.7607 2.68776 -18.7607 -8.74248 GPRESSAVG: 49283000 37.876 24.105 1.40834 21.9043 -50.6559 -20.1242 1.16222 -20.5666 -9.06471 TIMING: 49283000 CPU: 102749, 0.00977583/step Wall: 102749, 0.00977583/step, 1.94702 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49283000 1871.1113 10480.3282 6845.9250 87.2784 -81487.4621 641.0203 0.0000 0.0000 24297.7798 -37264.0191 308.7793 -61561.7989 -37089.7706 309.6371 46.2680 74.8654 349369.0574 -7.3445 -7.2815 PRESSURE: 49283500 292.332 -133.828 -142.404 -133.828 -86.0837 53.1707 -142.404 53.1707 436.792 GPRESSURE: 49283500 319.364 -104.235 -182.94 -154.128 -9.14478 31.0301 -72.1091 13.9283 392.393 PRESSAVG: 49283500 75.4944 -9.65092 -17.3545 -9.65092 -29.68 -42.0346 -17.3545 -42.0346 13.8555 GPRESSAVG: 49283500 74.2819 -10.6378 -18.4824 -9.82341 -29.5071 -45.7601 -16.9162 -40.2252 13.3427 TIMING: 49283500 CPU: 102753, 0.00982313/step Wall: 102753, 0.00982313/step, 1.95508 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49283500 1900.8404 10419.0683 6887.9989 94.0156 -81523.0565 504.9829 0.0000 0.0000 24248.6825 -37467.4680 308.1554 -61716.1504 -37292.4096 308.9924 214.3470 234.2040 348324.7979 19.8900 19.3725 PRESSURE: 49284000 283.114 -64.92 -1.17589 -64.92 -133.423 -135.408 -1.17589 -135.408 -234.113 GPRESSURE: 49284000 413.508 -59.86 -121.551 -81.4471 -167.086 -25.9285 102.149 -86.7635 -276.367 PRESSAVG: 49284000 25.0831 -8.73041 -16.4962 -8.73041 -13.3232 -8.00496 -16.4962 -8.00496 -10.9819 GPRESSAVG: 49284000 24.4347 -7.09133 -14.8433 -8.54659 -14.3964 -7.13826 -14.3901 -9.01264 -11.6675 TIMING: 49284000 CPU: 102758, 0.00982067/step Wall: 102758, 0.00982067/step, 1.95322 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49284000 1909.0128 10476.7956 6850.7648 90.9022 -81587.7074 524.0470 0.0000 0.0000 24379.7929 -37356.3922 309.8216 -61736.1850 -37176.6636 309.5413 -28.1406 -9.9817 349293.6861 0.2593 -0.5431 LDB: ============= START OF LOAD BALANCING ============== 102761 LDB: ============== END OF LOAD BALANCING =============== 102761 LDB: =============== DONE WITH MIGRATION ================ 102761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102762 LDB: Largest compute 2514 load 0.042107 is 12.8% of average load 0.329453 LDB: Average compute 0.012464 is 3.8% of average load 0.329453 LDB: TIME 102762 LOAD: AVG 0.329453 MAX 0.353922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102762 LOAD: AVG 0.329453 MAX 0.353922 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102762 LOAD: AVG 0.329453 MAX 0.348266 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102762 LDB: =============== DONE WITH MIGRATION ================ 102762 Info: useSync: 1 useProxySync: 0 PRESSURE: 49284500 -400.022 -156.593 186.074 -156.593 -247.535 293.448 186.074 293.448 278.583 GPRESSURE: 49284500 -269.113 -206.867 253.979 -92.267 -249.427 353.641 109.047 237.95 248.149 PRESSAVG: 49284500 3.59709 -20.4848 6.78559 -20.4848 60.9126 -7.41835 6.78559 -7.41835 -0.904505 GPRESSAVG: 49284500 2.66709 -21.422 5.93758 -17.4029 61.2896 -7.34996 6.46917 -7.7983 0.123853 TIMING: 49284500 CPU: 102763, 0.00975691/step Wall: 102763, 0.00975691/step, 1.93919 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49284500 1853.3903 10515.5272 6875.4511 115.4848 -81357.2256 554.8334 0.0000 0.0000 24319.4951 -37123.0437 309.0553 -61442.5388 -36943.6146 309.7308 -122.9916 -90.1304 350346.7761 21.2017 21.3602 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 509.782 231.284 -208.447 231.284 163.75 92.0793 -208.447 92.0793 193.983 GPRESSURE: 49285000 574.873 377.82 -139.16 202.056 148.67 6.98896 -317.3 -1.56044 130.896 PRESSAVG: 49285000 16.8811 -56.2042 18.7396 -56.2042 -33.3191 5.59569 18.7396 5.59569 -13.4129 GPRESSAVG: 49285000 17.3235 -52.5041 20.3845 -59.4945 -33.8089 5.24208 19.3529 5.80702 -12.9752 TIMING: 49285000 CPU: 102768, 0.0097237/step Wall: 102768, 0.0097237/step, 1.93123 hours remaining, 3952.523438 MB of memory 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 1911.7295 10529.0730 6842.0554 100.8075 -81664.1396 694.6943 0.0000 0.0000 24472.9220 -37112.8579 311.0051 -61585.7798 -36939.4394 310.7554 289.1714 284.8130 349877.0007 -9.9503 -9.8202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49285000 PRESSURE: 49285500 -187.442 29.594 100.903 29.594 -322.863 166.143 100.903 166.143 114.368 GPRESSURE: 49285500 -108.645 59.8988 -85.6578 66.0679 -321.688 79.613 168.872 216.619 89.3864 PRESSAVG: 49285500 -53.1215 -6.54977 -20.1053 -6.54977 36.6053 -33.5412 -20.1053 -33.5412 -26.0922 GPRESSAVG: 49285500 -54.0426 -7.8339 -21.2261 -4.96448 34.2448 -33.8865 -20.865 -32.3878 -24.3636 TIMING: 49285500 CPU: 102773, 0.00965137/step Wall: 102773, 0.00965137/step, 1.91553 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49285500 1902.9554 10473.8464 6941.7524 88.0085 -81540.4949 625.2438 0.0000 0.0000 24438.9930 -37069.6953 310.5739 -61508.6883 -36887.9554 311.2828 -131.9790 -113.6492 348571.1511 -14.2028 -14.7205 LDB: ============= START OF LOAD BALANCING ============== 102777 LDB: ============== END OF LOAD BALANCING =============== 102777 LDB: =============== DONE WITH MIGRATION ================ 102777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102777 LDB: Largest compute 100 load 0.041190 is 12.5% of average load 0.330184 LDB: Average compute 0.012494 is 3.8% of average load 0.330184 LDB: TIME 102777 LOAD: AVG 0.330184 MAX 0.355778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102777 LOAD: AVG 0.330184 MAX 0.355778 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102777 LOAD: AVG 0.330184 MAX 0.349633 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102777 LDB: =============== DONE WITH MIGRATION ================ 102777 Info: useSync: 1 useProxySync: 0 PRESSURE: 49286000 -185.23 48.0335 106.98 48.0335 -338.18 -6.89291 106.98 -6.89291 -73.8223 GPRESSURE: 49286000 -62.5977 97.9782 -26.6213 126.836 -392.909 -79.7976 -74.0791 -177.535 -93.6854 PRESSAVG: 49286000 9.49113 7.04019 -37.0951 7.04019 50.4101 -32.0962 -37.0951 -32.0962 -0.313723 GPRESSAVG: 49286000 9.45148 5.38463 -37.3711 6.91918 49.6984 -32.3137 -38.0922 -30.0878 -0.663177 TIMING: 49286000 CPU: 102778, 0.00976755/step Wall: 102778, 0.00976755/step, 1.93723 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49286000 1842.1395 10498.1958 6835.2992 109.8463 -81425.1829 425.8948 0.0000 0.0000 24771.5804 -36942.2269 314.8005 -61713.8073 -36764.9774 311.3392 -199.0775 -183.0641 349763.3738 19.8625 19.4956 PRESSURE: 49286500 -194.758 51.5182 102.296 51.5182 247.301 -117.113 102.296 -117.113 226.579 GPRESSURE: 49286500 -174.518 215.866 190.342 63.6346 299.829 -191.339 19.9743 -66.7181 180.961 PRESSAVG: 49286500 13.8476 37.5901 -13.2519 37.5901 3.45959 -55.3081 -13.2519 -55.3081 0.284942 GPRESSAVG: 49286500 14.3116 36.5773 -12.7126 38.5256 3.24116 -53.0368 -15.6475 -54.8313 0.036254 TIMING: 49286500 CPU: 102783, 0.00975308/step Wall: 102783, 0.00975308/step, 1.93301 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49286500 1878.4991 10476.6540 6883.8868 96.7365 -81397.5386 604.5200 0.0000 0.0000 24558.5953 -36898.6468 312.0938 -61457.2422 -36706.4660 311.5233 93.0409 102.0907 349425.8949 5.8640 5.8630 PRESSURE: 49287000 -324.503 53.705 -305.701 53.705 -211.341 -133.304 -305.701 -133.304 -252.988 GPRESSURE: 49287000 -314.386 83.237 -210.963 3.74853 -330.907 -132.096 -31.4952 -66.5662 -118.04 PRESSAVG: 49287000 -68.9318 -45.8533 9.44043 -45.8533 -1.23221 -70.3932 9.44043 -70.3932 -9.69248 GPRESSAVG: 49287000 -67.2609 -46.0517 10.6606 -48.0942 -1.4105 -70.8628 10.338 -68.7656 -8.6603 TIMING: 49287000 CPU: 102788, 0.00979235/step Wall: 102788, 0.00979235/step, 1.93943 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49287000 1921.8046 10530.9610 6878.6632 102.9599 -81332.7697 635.0651 0.0000 0.0000 24443.1743 -36820.1417 310.6270 -61263.3160 -36636.0871 311.2477 -262.9440 -254.4440 350148.1603 -26.6188 -25.7772 LDB: ============= START OF LOAD BALANCING ============== 102793 LDB: ============== END OF LOAD BALANCING =============== 102793 LDB: =============== DONE WITH MIGRATION ================ 102793 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102793 LDB: Largest compute 2527 load 0.043772 is 13.2% of average load 0.330625 LDB: Average compute 0.012443 is 3.8% of average load 0.330625 LDB: TIME 102793 LOAD: AVG 0.330625 MAX 0.356512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102793 LOAD: AVG 0.330625 MAX 0.356512 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102793 LOAD: AVG 0.330625 MAX 0.349609 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102793 LDB: =============== DONE WITH MIGRATION ================ 102793 Info: useSync: 1 useProxySync: 0 PRESSURE: 49287500 -47.7908 230.608 -197.154 230.608 -110.893 -686.719 -197.154 -686.719 345.936 GPRESSURE: 49287500 -41.8427 139.367 -169.443 135.963 -62.6965 -668.894 -42.0446 -590.646 304.687 PRESSAVG: 49287500 -54.3235 4.97501 -11.4564 4.97501 43.2531 -94.4843 -11.4564 -94.4843 -19.8437 GPRESSAVG: 49287500 -55.636 3.68294 -12.1408 4.97355 45.0109 -93.7468 -11.8652 -92.5715 -20.4252 TIMING: 49287500 CPU: 102792, 0.00969848/step Wall: 102792, 0.00969848/step, 1.91949 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49287500 2015.2916 10522.9392 6855.8322 66.2818 -81509.8938 783.3900 0.0000 0.0000 24278.6715 -36987.4876 308.5365 -61266.1590 -36811.7041 310.7715 62.4173 66.7160 351083.0232 -10.3047 -10.3501 PRESSURE: 49288000 -135.473 213.046 -253.511 213.046 252.618 -206.609 -253.511 -206.609 -5.97157 GPRESSURE: 49288000 -13.7503 162.05 -235.588 174.801 270.115 -136.35 -151.218 -270.246 -68.744 PRESSAVG: 49288000 -6.37951 -21.8278 -2.51822 -21.8278 55.6431 -11.3172 -2.51822 -11.3172 -12.9491 GPRESSAVG: 49288000 -5.99092 -20.3921 -2.59577 -22.8683 56.1362 -10.449 -2.73582 -13.8435 -11.8259 TIMING: 49288000 CPU: 102797, 0.0097388/step Wall: 102797, 0.0097388/step, 1.92612 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49288000 1841.5076 10507.5817 6813.0074 87.7961 -81286.2267 477.0168 0.0000 0.0000 24505.3344 -37053.9827 311.4170 -61559.3171 -36881.0350 310.3715 37.0579 62.5403 349539.6487 12.1049 12.7731 PRESSURE: 49288500 52.5299 122.645 -51.0266 122.645 -520.989 -39.341 -51.0266 -39.341 187.415 GPRESSURE: 49288500 71.7171 -12.7167 -125.157 159.983 -551.337 -18.4556 30.495 11.0651 280.168 PRESSAVG: 49288500 -7.74965 -30.3174 13.0913 -30.3174 -3.02192 -54.1458 13.0913 -54.1458 -18.7494 GPRESSAVG: 49288500 -7.75706 -29.4424 13.7319 -28.6887 -4.46087 -54.4518 13.0782 -54.9369 -19.7022 TIMING: 49288500 CPU: 102802, 0.00978365/step Wall: 102802, 0.00978365/step, 1.93363 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49288500 1890.1899 10467.5708 6860.8386 96.9459 -81188.4914 394.2904 0.0000 0.0000 24455.4130 -37023.2430 310.7826 -61478.6560 -36840.4065 309.8063 -93.6813 -66.4841 350560.4568 -9.8403 -10.6400 LDB: ============= START OF LOAD BALANCING ============== 102808 LDB: ============== END OF LOAD BALANCING =============== 102808 LDB: =============== DONE WITH MIGRATION ================ 102808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102809 LDB: Largest compute 2528 load 0.045052 is 13.7% of average load 0.329930 LDB: Average compute 0.012452 is 3.8% of average load 0.329930 LDB: TIME 102809 LOAD: AVG 0.32993 MAX 0.354606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102809 LOAD: AVG 0.32993 MAX 0.354606 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102809 LOAD: AVG 0.32993 MAX 0.349425 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102809 LDB: =============== DONE WITH MIGRATION ================ 102809 Info: useSync: 1 useProxySync: 0 PRESSURE: 49289000 -243.265 -13.2731 233.562 -13.2731 -360.29 32.4226 233.562 32.4226 -187.502 GPRESSURE: 49289000 -287.198 50.7906 182.948 -15.6981 -449.382 -184.967 161.457 31.7222 -13.588 PRESSAVG: 49289000 57.042 -56.4138 -1.27866 -56.4138 -10.3119 -22.8946 -1.27866 -22.8946 -1.69016 GPRESSAVG: 49289000 57.247 -58.1302 1.30423 -56.4495 -9.29646 -22.0052 -2.80127 -23.6547 -2.27659 TIMING: 49289000 CPU: 102807, 0.00976108/step Wall: 102807, 0.00976108/step, 1.92781 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49289000 1951.0049 10547.7957 6888.0173 79.1116 -81147.1884 395.2870 0.0000 0.0000 24326.9050 -36959.0668 309.1495 -61285.9719 -36786.4033 311.2085 -263.6856 -250.0558 350541.5280 15.0133 15.2247 PRESSURE: 49289500 53.9583 112.982 72.1179 112.982 73.4208 -93.6273 72.1179 -93.6273 -1065.34 GPRESSURE: 49289500 -37.8007 77.868 21.9071 174.836 76.7196 -131.124 39.4256 -199.113 -939.501 PRESSAVG: 49289500 -21.4015 -69.9916 10.8832 -69.9916 23.4502 -7.02018 10.8832 -7.02018 0.724705 GPRESSAVG: 49289500 -21.9541 -70.1444 11.9116 -68.3539 24.5638 -7.12631 11.1119 -8.63695 -1.03445 TIMING: 49289500 CPU: 102812, 0.00962434/step Wall: 102812, 0.00962434/step, 1.89947 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49289500 1872.0186 10382.6554 6873.7528 95.5422 -81433.4040 469.8535 0.0000 0.0000 24392.5871 -37346.9945 309.9842 -61739.5816 -37163.3891 311.6415 -312.6550 -300.1940 350390.0037 0.9245 0.5251 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 -367.558 -219.542 -28.5195 -219.542 -13.979 43.8196 -28.5195 43.8196 189.223 GPRESSURE: 49290000 -228.411 -149.233 -27.0296 -225.002 -46.2295 -15.5082 -63.1444 -5.16295 167.264 PRESSAVG: 49290000 -5.4423 -69.3344 21.9004 -69.3344 5.69985 58.0934 21.9004 58.0934 -9.84554 GPRESSAVG: 49290000 -6.31304 -70.1543 20.6928 -69.4468 5.0738 58.2251 23.1643 58.8406 -8.07396 TIMING: 49290000 CPU: 102817, 0.00980859/step Wall: 102817, 0.00980859/step, 1.93447 hours remaining, 3952.523438 MB of memory 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 1884.1812 10436.2920 6870.6846 97.2729 -81576.6487 672.9649 0.0000 0.0000 24429.4621 -37185.7910 310.4528 -61615.2531 -37011.6494 309.9489 -64.1047 -35.7921 349954.9722 -3.1960 -3.1044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49290000 PRESSURE: 49290500 848.267 88.7519 -34.1778 88.7519 813.501 51.9153 -34.1778 51.9153 1013.5 GPRESSURE: 49290500 894.033 -30.322 -222.516 79.4899 701.092 -62.7668 -3.57559 110.186 1088.69 PRESSAVG: 49290500 6.6966 -33.7094 -24.018 -33.7094 -34.0051 -3.47744 -24.018 -3.47744 1.73254 GPRESSAVG: 49290500 7.65262 -35.6265 -23.9712 -35.9544 -34.451 -1.96281 -25.4027 -4.59605 -0.417912 TIMING: 49290500 CPU: 102822, 0.00971244/step Wall: 102822, 0.00971244/step, 1.91416 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49290500 1923.0475 10418.3823 6910.7220 101.1687 -81949.5085 1156.5919 0.0000 0.0000 24339.2450 -37100.3512 309.3063 -61439.5961 -36920.5382 310.6548 891.7565 894.6053 348746.2479 -8.5253 -9.0721 LDB: ============= START OF LOAD BALANCING ============== 102824 LDB: ============== END OF LOAD BALANCING =============== 102824 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102824 LDB: ============= START OF LOAD BALANCING ============== 102824 LDB: Largest compute 127 load 0.042346 is 12.8% of average load 0.331636 LDB: Average compute 0.012460 is 3.8% of average load 0.331636 LDB: TIME 102824 LOAD: AVG 0.331636 MAX 0.365684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102824 LOAD: AVG 0.331636 MAX 0.365684 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102824 LOAD: AVG 0.331636 MAX 0.350629 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102824 LDB: =============== DONE WITH MIGRATION ================ 102824 Info: useSync: 1 useProxySync: 0 PRESSURE: 49291000 -329.454 64.7913 -15.3665 64.7913 -657.489 -174.45 -15.3665 -174.45 -296.181 GPRESSURE: 49291000 -529.881 208.95 67.3769 156.446 -497.434 -308.615 -109.503 89.2309 -201.892 PRESSAVG: 49291000 4.86048 -23.1004 2.21201 -23.1004 -6.89457 -1.34817 2.21201 -1.34817 -16.7215 GPRESSAVG: 49291000 3.41682 -22.0223 2.59389 -21.5745 -6.95051 -1.22127 3.42446 1.65672 -16.7143 TIMING: 49291000 CPU: 102826, 0.00970752/step Wall: 102826, 0.00970752/step, 1.91184 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49291000 1925.8015 10509.0119 6871.2802 99.2287 -81328.6908 374.5648 0.0000 0.0000 24211.1058 -37337.6979 307.6779 -61548.8037 -37162.8674 310.2349 -427.7077 -409.7361 349909.0207 -6.2519 -6.7493 PRESSURE: 49291500 -279.307 58.2033 -227.724 58.2033 -31.0673 36.6693 -227.724 36.6693 -65.4746 GPRESSURE: 49291500 -307.41 28.6968 -296.779 120.213 -29.7142 -3.91473 -194.292 135.241 -6.89583 PRESSAVG: 49291500 25.5452 0.107564 32.2475 0.107564 31.7195 6.9481 32.2475 6.9481 19.5282 GPRESSAVG: 49291500 26.3057 -0.0178597 31.2943 -1.39483 30.8837 5.61041 33.6002 7.65954 20.2934 TIMING: 49291500 CPU: 102831, 0.00971399/step Wall: 102831, 0.00971399/step, 1.91177 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49291500 1860.1211 10540.0683 6861.9065 109.8469 -81735.5896 517.8866 0.0000 0.0000 24476.2548 -37369.5056 311.0474 -61845.7604 -37192.7667 309.5215 -125.2828 -114.6733 349360.1465 25.5976 25.8276 PRESSURE: 49292000 272.98 -32.7531 -112.591 -32.7531 608.969 -96.8656 -112.591 -96.8656 358.935 GPRESSURE: 49292000 420.119 -22.4967 -277.398 19.6466 611.568 -68.897 14.0908 -182.94 326.765 PRESSAVG: 49292000 -36.0825 -35.3408 -49.5242 -35.3408 31.6169 -25.2539 -49.5242 -25.2539 -19.5162 GPRESSAVG: 49292000 -34.5775 -36.6609 -49.5664 -33.6096 30.7094 -24.7449 -50.6758 -26.7746 -19.1613 TIMING: 49292000 CPU: 102836, 0.00972801/step Wall: 102836, 0.00972801/step, 1.91318 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49292000 1825.7159 10395.8839 6873.8533 80.0555 -81609.9284 647.8588 0.0000 0.0000 24461.9382 -37324.6227 310.8655 -61786.5609 -37135.4798 309.1896 413.6284 452.8173 349794.6348 -7.9939 -7.6764 LDB: ============= START OF LOAD BALANCING ============== 102839 LDB: ============== END OF LOAD BALANCING =============== 102839 LDB: =============== DONE WITH MIGRATION ================ 102839 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102840 LDB: Largest compute 2629 load 0.045387 is 13.7% of average load 0.332335 LDB: Average compute 0.012441 is 3.7% of average load 0.332335 LDB: TIME 102840 LOAD: AVG 0.332335 MAX 0.355481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102840 LOAD: AVG 0.332335 MAX 0.355481 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102840 LOAD: AVG 0.332335 MAX 0.351996 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102840 LDB: =============== DONE WITH MIGRATION ================ 102840 Info: useSync: 1 useProxySync: 0 PRESSURE: 49292500 -105.53 149.635 111.049 149.635 60.0524 -450.444 111.049 -450.444 259.581 GPRESSURE: 49292500 -101.255 29.1805 115.816 265.697 160.896 -459.088 -14.0675 -439.337 207.21 PRESSAVG: 49292500 -61.2535 55.9534 -27.1478 55.9534 49.0813 -29.503 -27.1478 -29.503 -19.5193 GPRESSAVG: 49292500 -63.48 56.0855 -26.6742 55.2622 50.3189 -30.2199 -27.3063 -28.4059 -19.477 TIMING: 49292500 CPU: 102841, 0.00975037/step Wall: 102841, 0.00975037/step, 1.91622 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49292500 1953.0552 10368.1943 6855.1246 98.2752 -81605.6418 758.7837 0.0000 0.0000 24280.2129 -37291.9959 308.5561 -61572.2089 -37110.5816 308.6983 71.3678 88.9504 351279.9402 -10.5639 -10.8794 PRESSURE: 49293000 -255.297 393.287 -143.822 393.287 293.157 241.052 -143.822 241.052 -269.563 GPRESSURE: 49293000 -355.356 250.968 -138.478 357.693 348.614 157.999 -79.0692 98.4018 -203.02 PRESSAVG: 49293000 3.47039 12.1768 -75.0715 12.1768 -0.780112 22.2474 -75.0715 22.2474 21.0729 GPRESSAVG: 49293000 2.97705 12.9079 -74.4193 11.2967 -0.799065 22.673 -75.6628 22.154 21.6578 TIMING: 49293000 CPU: 102846, 0.00970283/step Wall: 102846, 0.00970283/step, 1.90553 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49293000 1956.8798 10483.2966 6842.7794 105.7554 -81655.7288 486.3162 0.0000 0.0000 24333.5361 -37447.1652 309.2337 -61780.7013 -37276.0347 309.3088 -77.2346 -69.9207 349508.7958 7.9211 7.9453 PRESSURE: 49293500 184.936 381.199 144.035 381.199 510.637 -151.844 144.035 -151.844 159.063 GPRESSURE: 49293500 43.2448 367.263 129.987 441.599 484.394 -254.088 96.0683 41.1256 372.514 PRESSAVG: 49293500 -1.09489 0.673763 5.37886 0.673763 -24.7402 -22.9381 5.37886 -22.9381 17.709 GPRESSAVG: 49293500 0.0360509 2.30367 5.60888 -1.19661 -24.8356 -23.8135 6.18729 -22.1208 18.0195 TIMING: 49293500 CPU: 102851, 0.00965883/step Wall: 102851, 0.00965883/step, 1.89554 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49293500 1899.8308 10348.4359 6863.9477 99.1415 -81638.5551 648.2279 0.0000 0.0000 24178.0517 -37600.9196 307.2578 -61778.9713 -37428.4732 308.5002 284.8784 300.0511 350314.7875 -2.7087 -2.2600 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 2503 load 0.043299 is 13.1% of average load 0.330242 LDB: Average compute 0.012437 is 3.8% of average load 0.330242 LDB: TIME 102855 LOAD: AVG 0.330242 MAX 0.358415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3952.52 MB LDB: TIME 102855 LOAD: AVG 0.330242 MAX 0.358415 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: TIME 102855 LOAD: AVG 0.330242 MAX 0.349725 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3952.52 MB LDB: ============== END OF LOAD BALANCING =============== 102855 LDB: =============== DONE WITH MIGRATION ================ 102855 Info: useSync: 1 useProxySync: 0 PRESSURE: 49294000 107.503 -142.221 -0.964919 -142.221 -361.871 -135.52 -0.964919 -135.52 532.191 GPRESSURE: 49294000 83.2584 -199.504 107.202 -204.038 -237.939 -154.871 -85.6453 -186.761 410.499 PRESSAVG: 49294000 -47.8438 9.48482 -17.2078 9.48482 -4.37395 3.35087 -17.2078 3.35087 5.5901 GPRESSAVG: 49294000 -46.4014 8.02149 -17.9583 8.59426 -3.06182 1.82344 -15.7667 2.27837 5.36376 TIMING: 49294000 CPU: 102856, 0.00969285/step Wall: 102856, 0.00969285/step, 1.90088 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49294000 1890.5491 10406.5148 6882.4629 83.7292 -81863.7226 739.1372 0.0000 0.0000 24374.3084 -37487.0208 309.7519 -61861.3293 -37311.2879 308.2709 92.6075 85.2728 350784.4875 -15.5425 -14.6998 PRESSURE: 49294500 438.366 -64.0503 -180.632 -64.0503 443.356 -121.311 -180.632 -121.311 -347.745 GPRESSURE: 49294500 516.351 -210.876 -277.296 -9.08712 324.637 -232.62 -131.569 -93.087 -236.922 PRESSAVG: 49294500 -62.4261 -13.368 -35.2411 -13.368 42.4058 -3.99625 -35.2411 -3.99625 2.05648 GPRESSAVG: 49294500 -62.3805 -16.1692 -37.0986 -13.2208 43.8156 -5.93768 -36.9992 -3.3757 1.0685 TIMING: 49294500 CPU: 102860, 0.00969225/step Wall: 102860, 0.00969225/step, 1.89941 hours remaining, 3952.523438 MB of memory in use. ENERGY: 49294500 1865.0329 10358.7482 6941.8977 87.7335 -81509.1961 590.5922 0.0000 0.0000 24533.1837 -37132.0079 311.7709 -61665.1915 -36960.2625 309.5724 177.9923 201.3554 349255.2172 -5.9880 -5.8322 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 -257.667 64.1414 -179.679 64.1414 -284.189 43.235 -179.679 43.235 -1018.76 GPRESSURE: 49295000 -296.649 196.832 -32.3905 -14.3934 -321.306 29.7595 22.2548 5.7965 -880.422 PRESSAVG: 49295000 -71.8036 -20.8168 27.0225 -20.8168 53.7966 -22.958 27.0225 -22.958 4.94322 GPRESSAVG: 49295000 -72.8809 -20.6059 26.8982 -21.8631 53.1568 -21.4655 31.0925 -23.3686 4.26911 TIMING: 49295000 CPU: 102865, 0.00981488/step Wall: 102865, 0.00981488/step, 1.92208 hours remaining, 3958.523438 MB of memory 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 1950.6646 10495.6082 6837.7802 78.3215 -81474.7212 676.7621 0.0000 0.0000 24226.3156 -37209.2690 307.8712 -61435.5846 -37031.5321 309.4352 -520.2053 -499.4590 351201.1049 -4.3546 -5.1517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49295000 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 ============== 102871 LDB: Largest compute 2978 load 0.043990 is 13.3% of average load 0.330356 LDB: Average compute 0.012408 is 3.8% of average load 0.330356 LDB: TIME 102871 LOAD: AVG 0.330356 MAX 0.357367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102871 LOAD: AVG 0.330356 MAX 0.357367 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102871 LOAD: AVG 0.330356 MAX 0.349886 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102871 LDB: =============== DONE WITH MIGRATION ================ 102871 Info: useSync: 1 useProxySync: 0 PRESSURE: 49295500 22.3309 340.88 301.361 340.88 606.801 -187.403 301.361 -187.403 1.60826 GPRESSURE: 49295500 12.0307 297.508 209.285 183.352 596.667 -215.142 153.862 -283.87 -2.83113 PRESSAVG: 49295500 -86.7139 9.63286 18.657 9.63286 -15.2633 -46.4479 18.657 -46.4479 -16.5408 GPRESSAVG: 49295500 -87.8856 10.4069 16.998 9.78532 -15.597 -45.5142 19.4283 -48.2611 -16.0153 TIMING: 49295500 CPU: 102870, 0.00976642/step Wall: 102870, 0.00976641/step, 1.91123 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49295500 1879.1892 10356.2762 6862.0047 80.9666 -81372.8593 608.7598 0.0000 0.0000 24312.4840 -37273.1788 308.9662 -61585.6628 -37092.1931 309.7597 210.2468 201.9556 349531.8401 -39.5060 -39.8326 PRESSURE: 49296000 -482.347 -124.58 125.826 -124.58 -706.913 -7.16738 125.826 -7.16738 -189.061 GPRESSURE: 49296000 -268.621 -138.677 60.9409 -130.133 -870.645 -88.9922 39.4194 -81.9244 -149.419 PRESSAVG: 49296000 -47.2224 -35.0058 39.0904 -35.0058 12.8293 -87.3717 39.0904 -87.3717 -6.11352 GPRESSAVG: 49296000 -46.514 -34.3533 40.1467 -34.4764 11.8493 -88.5765 39.0888 -86.8414 -5.55758 TIMING: 49296000 CPU: 102875, 0.00974469/step Wall: 102875, 0.00974469/step, 1.90563 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49296000 1925.3378 10338.8943 6850.7815 88.2277 -81343.4044 550.8658 0.0000 0.0000 24190.4161 -37398.8812 307.4150 -61589.2973 -37218.5204 309.1699 -459.4406 -429.5613 352206.4451 -13.5022 -13.4074 PRESSURE: 49296500 -265.072 100.853 -165.127 100.853 -470.799 50.3232 -165.127 50.3232 355.209 GPRESSURE: 49296500 -362.652 157.167 -118.267 140.467 -284.158 9.44329 -187.309 -16.3975 320.544 PRESSAVG: 49296500 -28.5314 1.51424 1.76429 1.51424 27.6658 -36.1296 1.76429 -36.1296 -12.3351 GPRESSAVG: 49296500 -28.1774 1.37265 0.0628744 3.18724 28.535 -34.3782 1.3165 -37.2472 -14.3879 TIMING: 49296500 CPU: 102880, 0.00973519/step Wall: 102880, 0.00973519/step, 1.90242 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49296500 1944.3444 10476.6114 6879.7309 98.5040 -81752.6387 737.0528 0.0000 0.0000 24410.0807 -37206.3144 310.2065 -61616.3951 -37032.1064 309.9277 -126.8875 -108.7556 349652.7720 -4.4002 -4.6768 LDB: ============= START OF LOAD BALANCING ============== 102886 LDB: ============== END OF LOAD BALANCING =============== 102886 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102886 LDB: ============= START OF LOAD BALANCING ============== 102886 LDB: Largest compute 2548 load 0.043229 is 13.1% of average load 0.329473 LDB: Average compute 0.012433 is 3.8% of average load 0.329473 LDB: TIME 102886 LOAD: AVG 0.329473 MAX 0.35629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102886 LOAD: AVG 0.329473 MAX 0.35629 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102886 LOAD: AVG 0.329473 MAX 0.348752 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102886 LDB: =============== DONE WITH MIGRATION ================ 102886 Info: useSync: 1 useProxySync: 0 PRESSURE: 49297000 -306.111 -177.177 48.5584 -177.177 -585.825 14.5517 48.5584 14.5517 218.957 GPRESSURE: 49297000 -279.713 -45.604 -13.3117 -165.333 -496.289 -102.851 64.6114 230.224 172.937 PRESSAVG: 49297000 27.3147 22.7965 58.7281 22.7965 -23.8291 -11.9447 58.7281 -11.9447 -13.6389 GPRESSAVG: 49297000 28.6751 23.8189 57.9312 22.2369 -23.1194 -11.8861 58.8639 -13.1353 -13.6382 TIMING: 49297000 CPU: 102885, 0.00979244/step Wall: 102885, 0.00979244/step, 1.91225 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49297000 1950.4854 10416.3555 6877.3300 84.2079 -81760.9254 654.3654 0.0000 0.0000 24128.0576 -37650.1237 306.6225 -61778.1813 -37477.5086 308.8037 -224.3261 -201.0216 350829.9139 -3.3844 -2.6942 PRESSURE: 49297500 331.892 -399.334 -179.329 -399.334 -549.369 -284.975 -179.329 -284.975 -326.517 GPRESSURE: 49297500 289.055 -261.32 -8.75409 -266.972 -428.811 -260.401 -272.589 -172.073 -328.519 PRESSAVG: 49297500 -16.943 20.414 39.531 20.414 7.00488 33.9685 39.531 33.9685 -2.84487 GPRESSAVG: 49297500 -17.5656 20.7012 40.505 19.8422 7.71505 33.9784 40.5498 33.3693 -2.57334 TIMING: 49297500 CPU: 102890, 0.00974429/step Wall: 102890, 0.00974429/step, 1.90149 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49297500 1917.5451 10517.2327 6884.8365 98.8817 -81616.9759 564.4061 0.0000 0.0000 24166.0659 -37468.0078 307.1055 -61634.0737 -37302.7430 308.3392 -181.3314 -156.0915 350260.4874 -4.2610 -4.1413 PRESSURE: 49298000 394.799 313.658 -259.808 313.658 -14.4287 81.3364 -259.808 81.3364 -166.01 GPRESSURE: 49298000 297.149 186.679 -69.7292 444.253 38.538 197.157 -286.936 158.886 -40.8433 PRESSAVG: 49298000 28.4556 -16.2923 -8.32274 -16.2923 -31.338 -20.48 -8.32274 -20.48 12.1962 GPRESSAVG: 49298000 28.6432 -18.4848 -8.39484 -18.4754 -32.8434 -20.6946 -8.28623 -20.2452 11.5734 TIMING: 49298000 CPU: 102895, 0.00969348/step Wall: 102895, 0.00969348/step, 1.89023 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49298000 1886.8252 10444.0486 6840.5890 82.5825 -81474.9098 662.3648 0.0000 0.0000 24443.9899 -37114.5098 310.6374 -61558.4998 -36938.2645 309.2044 71.4536 98.2814 350033.6921 3.1046 2.4577 PRESSURE: 49298500 372.972 258.411 -182.769 258.411 -347.006 141.432 -182.769 141.432 305.33 GPRESSURE: 49298500 367.795 40.7469 -359.51 110.745 -269.409 271.024 11.5172 304.964 253.104 PRESSAVG: 49298500 17.7147 64.5733 12.1005 64.5733 -16.2531 23.7037 12.1005 23.7037 18.6563 GPRESSAVG: 49298500 18.3512 64.7359 10.6125 63.1904 -16.8754 24.1013 10.999 24.0505 18.7069 TIMING: 49298500 CPU: 102899, 0.00976406/step Wall: 102899, 0.00976406/step, 1.90264 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49298500 1922.4532 10417.5555 6825.7504 95.7269 -81552.8269 632.8753 0.0000 0.0000 24641.4041 -37017.0615 313.1462 -61658.4655 -36838.6043 311.2040 110.4319 117.1631 350277.7333 6.7060 6.7276 LDB: ============= START OF LOAD BALANCING ============== 102902 LDB: ============== END OF LOAD BALANCING =============== 102902 LDB: =============== DONE WITH MIGRATION ================ 102902 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102902 LDB: Largest compute 2548 load 0.045240 is 13.8% of average load 0.328731 LDB: Average compute 0.012418 is 3.8% of average load 0.328731 LDB: TIME 102902 LOAD: AVG 0.328731 MAX 0.358843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102902 LOAD: AVG 0.328731 MAX 0.358843 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102902 LOAD: AVG 0.328731 MAX 0.347996 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102902 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102902 PRESSURE: 49299000 12.6608 -3.94873 80.0091 -3.94873 112.39 -209.767 80.0091 -209.767 -168.149 GPRESSURE: 49299000 142.421 45.9142 62.1428 59.1898 106.83 -248.304 -28.887 -60.7421 -191.444 PRESSAVG: 49299000 -44.5599 -38.9633 -8.30782 -38.9633 74.0825 -68.2576 -8.30782 -68.2576 -12.0921 GPRESSAVG: 49299000 -43.9891 -39.2546 -7.57909 -37.2314 74.0474 -68.8107 -9.12528 -69.3023 -9.81146 TIMING: 49299000 CPU: 102904, 0.0097381/step Wall: 102904, 0.0097381/step, 1.89623 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49299000 1903.5668 10290.0978 6839.4429 90.6678 -81687.4303 772.1390 0.0000 0.0000 24509.9268 -37281.5891 311.4753 -61791.5159 -37104.7669 310.7308 -14.3658 19.2690 350443.0038 5.8102 6.7490 PRESSURE: 49299500 663.112 -22.1283 25.7743 -22.1283 255.109 -30.4844 25.7743 -30.4844 185.853 GPRESSURE: 49299500 778.052 -160.439 55.5369 45.4113 223.61 20.3321 6.59917 -39.0072 215.818 PRESSAVG: 49299500 -50.7451 -38.2183 -11.4396 -38.2183 20.9147 -12.7535 -11.4396 -12.7535 -7.16189 GPRESSAVG: 49299500 -51.8606 -38.8092 -12.2455 -36.8955 21.9421 -11.6461 -12.5636 -13.5125 -7.88591 TIMING: 49299500 CPU: 102909, 0.0096438/step Wall: 102909, 0.0096438/step, 1.87652 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49299500 1876.9258 10297.1492 6830.4196 91.7391 -81157.8650 595.7014 0.0000 0.0000 24349.1310 -37116.7987 309.4319 -61465.9297 -36945.1948 309.8511 368.0247 405.8269 352183.8080 -12.3308 -12.6015 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 534.378 71.6149 179.871 71.6149 130.536 205.351 179.871 205.351 -188.838 GPRESSURE: 49300000 647.498 55.3149 200.504 -33.8367 12.9379 347.91 213.45 121 -167.096 PRESSAVG: 49300000 11.179 -57.5398 9.76475 -57.5398 30.6673 1.97788 9.76475 1.97788 -12.2838 GPRESSAVG: 49300000 9.54158 -58.6163 10.4405 -57.8589 30.3949 2.14484 10.7119 3.21209 -11.5029 TIMING: 49300000 CPU: 102914, 0.0097573/step Wall: 102914, 0.0097573/step, 1.89725 hours remaining, 3958.523438 MB of memory 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 1922.6827 10521.7056 6873.2857 83.5346 -81419.2635 794.6089 0.0000 0.0000 24376.4813 -36846.9646 309.7795 -61223.4459 -36678.4551 310.8574 158.6919 164.4465 351523.1981 9.8542 9.4779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49300000 LDB: ============= START OF LOAD BALANCING ============== 102917 LDB: ============== END OF LOAD BALANCING =============== 102917 LDB: =============== DONE WITH MIGRATION ================ 102917 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102918 LDB: Largest compute 2503 load 0.041917 is 12.7% of average load 0.329197 LDB: Average compute 0.012391 is 3.8% of average load 0.329197 LDB: TIME 102918 LOAD: AVG 0.329197 MAX 0.361666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102918 LOAD: AVG 0.329197 MAX 0.361666 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102918 LOAD: AVG 0.329197 MAX 0.348646 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102918 LDB: =============== DONE WITH MIGRATION ================ 102918 Info: useSync: 1 useProxySync: 0 PRESSURE: 49300500 -179.032 -339.172 127.063 -339.172 36.1131 -314.269 127.063 -314.269 -517.643 GPRESSURE: 49300500 -36.3607 -299.017 77.4604 -302.491 -202.923 -463.51 118.323 -360.78 -358.469 PRESSAVG: 49300500 -13.2023 -72.2181 -36.2618 -72.2181 47.2634 -15.0944 -36.2618 -15.0944 -13.9561 GPRESSAVG: 49300500 -13.613 -72.3897 -38.2595 -72.7083 46.0791 -15.9431 -35.8794 -14.9657 -11.906 TIMING: 49300500 CPU: 102919, 0.00977361/step Wall: 102919, 0.00977361/step, 1.89907 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49300500 1946.6100 10440.1882 6857.6545 94.2184 -81290.4691 523.6810 0.0000 0.0000 24314.3626 -37113.7546 308.9901 -61428.1172 -36936.7859 309.9731 -220.1871 -199.2510 351350.8461 6.7017 6.8533 PRESSURE: 49301000 -55.6341 445.218 261.678 445.218 -100.764 299.373 261.678 299.373 -167.66 GPRESSURE: 49301000 -108.2 415.078 287.782 356.772 92.3289 260.083 131.404 188.97 -196.997 PRESSAVG: 49301000 -51.7321 -26.9196 15.8549 -26.9196 46.7876 -14.891 15.8549 -14.891 6.86194 GPRESSAVG: 49301000 -53.0315 -27.6929 16.5603 -25.9884 48.628 -15.969 17.1038 -14.9596 5.80274 TIMING: 49301000 CPU: 102924, 0.00974382/step Wall: 102924, 0.00974382/step, 1.89193 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49301000 1944.5742 10445.6203 6803.4507 103.0781 -81344.9215 561.4258 0.0000 0.0000 24220.8594 -37265.9131 307.8018 -61486.7725 -37087.6532 309.3217 -108.0194 -70.9561 349967.5647 0.6392 0.4664 PRESSURE: 49301500 504.603 96.3686 271.224 96.3686 589.496 114.234 271.224 114.234 655.786 GPRESSURE: 49301500 463.201 96.4021 409.075 -2.75741 617.256 166.023 439.219 -77.6237 707.197 PRESSAVG: 49301500 17.4846 -8.6834 3.62209 -8.6834 43.2369 -48.6216 3.62209 -48.6216 -11.3988 GPRESSAVG: 49301500 15.6865 -5.14423 4.80393 -9.53494 43.2602 -47.9148 2.13315 -48.1751 -10.5371 TIMING: 49301500 CPU: 102929, 0.00975264/step Wall: 102929, 0.00975263/step, 1.89228 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49301500 1880.9843 10397.1658 6868.0679 88.3379 -81782.6366 813.0856 0.0000 0.0000 24409.5822 -37325.4129 310.2001 -61734.9951 -37151.4219 310.0979 583.2951 595.8847 349234.1663 16.4409 16.1365 LDB: ============= START OF LOAD BALANCING ============== 102933 LDB: ============== END OF LOAD BALANCING =============== 102933 LDB: =============== DONE WITH MIGRATION ================ 102933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102933 LDB: Largest compute 2548 load 0.045459 is 13.8% of average load 0.329763 LDB: Average compute 0.012442 is 3.8% of average load 0.329763 LDB: TIME 102933 LOAD: AVG 0.329763 MAX 0.353506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102933 LOAD: AVG 0.329763 MAX 0.353506 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102933 LOAD: AVG 0.329763 MAX 0.347994 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102933 LDB: =============== DONE WITH MIGRATION ================ 102933 Info: useSync: 1 useProxySync: 0 PRESSURE: 49302000 -502.699 -72.8995 243.354 -72.8995 303.582 -65.0561 243.354 -65.0561 -438.429 GPRESSURE: 49302000 -365.156 -267.474 229.639 -9.42259 216.707 24.7869 149.218 -49.7492 -379.84 PRESSAVG: 49302000 -27.5836 -62.258 22.291 -62.258 28.2696 -9.07144 22.291 -9.07144 -5.39138 GPRESSAVG: 49302000 -28.4721 -64.229 20.9334 -61.9936 28.93 -8.3757 21.4177 -11 -3.67079 TIMING: 49302000 CPU: 102934, 0.00969831/step Wall: 102934, 0.00969831/step, 1.88039 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49302000 1868.3838 10327.3149 6808.9721 107.0559 -81400.7396 628.1926 0.0000 0.0000 24320.0935 -37340.7269 309.0629 -61660.8204 -37162.2073 308.7442 -212.5152 -176.0965 351591.2308 -1.5684 -1.0710 PRESSURE: 49302500 418.527 277.977 -215.362 277.977 271.646 -192.394 -215.362 -192.394 -214.582 GPRESSURE: 49302500 350.815 287.044 -335.744 270.216 306.961 -240.207 -221.411 -141.028 -99.2256 PRESSAVG: 49302500 -17.0257 -56.2626 26.7254 -56.2626 30.2292 43.1278 26.7254 43.1278 15.743 GPRESSAVG: 49302500 -17.9221 -57.2258 27.7908 -57.6202 31.7318 41.3129 26.4971 44.8369 16.6998 TIMING: 49302500 CPU: 102938, 0.0097225/step Wall: 102938, 0.0097225/step, 1.88373 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49302500 1940.3465 10337.8275 6844.2277 84.9465 -81356.3585 604.6326 0.0000 0.0000 24257.9396 -37286.4381 308.2731 -61544.3777 -37109.7060 309.4375 158.5306 186.1836 351260.3990 9.6488 10.1698 PRESSURE: 49303000 706.084 -49.2036 46.5791 -49.2036 464.571 263.856 46.5791 263.856 131.796 GPRESSURE: 49303000 622.541 -262.461 154.602 -137.821 546.85 160.817 240.793 93.8899 152.571 PRESSAVG: 49303000 -63.6563 -16.2832 2.03397 -16.2832 31.7993 5.41949 2.03397 5.41949 6.98033 GPRESSAVG: 49303000 -64.7861 -16.4979 1.2112 -15.0672 34.2619 6.2008 3.07897 4.03736 6.81493 TIMING: 49303000 CPU: 102943, 0.00970361/step Wall: 102943, 0.00970361/step, 1.87873 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49303000 1921.5554 10479.9573 6796.4087 80.9467 -81633.0074 869.5208 0.0000 0.0000 24400.9933 -37083.6252 310.0910 -61484.6186 -36904.8227 309.3703 434.1502 440.6541 349190.3786 -8.2922 -7.9031 LDB: ============= START OF LOAD BALANCING ============== 102948 LDB: ============== END OF LOAD BALANCING =============== 102948 LDB: =============== DONE WITH MIGRATION ================ 102948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102949 LDB: Largest compute 2514 load 0.044011 is 13.3% of average load 0.331813 LDB: Average compute 0.012461 is 3.8% of average load 0.331813 LDB: TIME 102949 LOAD: AVG 0.331813 MAX 0.357471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102949 LOAD: AVG 0.331813 MAX 0.357471 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102949 LOAD: AVG 0.331813 MAX 0.351522 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102949 LDB: =============== DONE WITH MIGRATION ================ 102949 Info: useSync: 1 useProxySync: 0 PRESSURE: 49303500 -20.7002 -95.9722 -174.093 -95.9722 235.786 -154.179 -174.093 -154.179 -150.354 GPRESSURE: 49303500 -3.94474 124.292 -126.529 -270.932 126.435 -327.437 45.9764 -112.783 1.8456 PRESSAVG: 49303500 -104.239 37.8658 23.3756 37.8658 77.7326 -17.6636 23.3756 -17.6636 50.0451 GPRESSAVG: 49303500 -103.588 36.8968 23.3886 37.5688 77.0289 -19.5313 21.6771 -17.8292 50.1873 TIMING: 49303500 CPU: 102948, 0.00980911/step Wall: 102948, 0.00980911/step, 1.89779 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49303500 1903.6078 10417.7285 6868.5317 84.7106 -81353.7712 423.6022 0.0000 0.0000 24484.5614 -37171.0290 311.1530 -61655.5904 -36990.7159 310.3142 21.5771 41.4451 350740.5860 7.8461 7.8761 PRESSURE: 49304000 -37.421 -142.233 356.454 -142.233 -102.844 -185.192 356.454 -185.192 25.9533 GPRESSURE: 49304000 -95.4037 -166.779 391.208 -39.731 -68.4106 -246.912 277.506 -143.965 101.302 PRESSAVG: 49304000 -11.1853 34.5032 4.91116 34.5032 24.6868 -41.5971 4.91116 -41.5971 -9.79331 GPRESSAVG: 49304000 -10.0865 34.968 5.35916 35.3838 24.4697 -40.7973 4.57024 -41.8843 -11.0519 TIMING: 49304000 CPU: 102953, 0.00977441/step Wall: 102953, 0.00977441/step, 1.88972 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49304000 1944.9644 10444.5983 6816.7716 97.3252 -81410.0542 565.6067 0.0000 0.0000 24356.0359 -37184.7521 309.5197 -61540.7880 -37010.7845 310.7389 -38.1038 -20.8376 350240.1338 1.2361 1.1104 PRESSURE: 49304500 -225.337 123.516 -142.65 123.516 -99.5161 -142.331 -142.65 -142.331 101.255 GPRESSURE: 49304500 -80.387 59.8636 -4.82745 14.7688 -110.949 -175.609 -245.661 -93.0003 21.4666 PRESSAVG: 49304500 -74.7679 2.62563 40.9261 2.62563 74.0154 -17.6665 40.9261 -17.6665 2.27613 GPRESSAVG: 49304500 -74.1717 3.55258 40.2136 0.289469 73.282 -18.5206 42.6264 -19.0221 2.80369 TIMING: 49304500 CPU: 102958, 0.0097257/step Wall: 102958, 0.0097257/step, 1.87895 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49304500 1833.9659 10330.8487 6891.8193 101.4864 -81074.2747 415.5367 0.0000 0.0000 24170.4665 -37330.1512 307.1614 -61500.6178 -37159.9760 310.3264 -74.5325 -56.6232 351577.3162 0.5079 0.6380 LDB: ============= START OF LOAD BALANCING ============== 102964 LDB: ============== END OF LOAD BALANCING =============== 102964 LDB: =============== DONE WITH MIGRATION ================ 102964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102964 LDB: Largest compute 2503 load 0.041787 is 12.6% of average load 0.330491 LDB: Average compute 0.012433 is 3.8% of average load 0.330491 LDB: TIME 102964 LOAD: AVG 0.330491 MAX 0.36045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102964 LOAD: AVG 0.330491 MAX 0.36045 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102964 LOAD: AVG 0.330491 MAX 0.349606 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102964 LDB: =============== DONE WITH MIGRATION ================ 102964 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 -321.586 215.432 85.6083 215.432 -5.32945 -59.5284 85.6083 -59.5284 -591.831 GPRESSURE: 49305000 -261.935 69.2425 168.87 330.609 61.8631 -32.556 80.9999 -0.879461 -691.837 PRESSAVG: 49305000 13.478 -2.86941 13.3471 -2.86941 -13.3188 -0.698571 13.3471 -0.698571 -2.21626 GPRESSAVG: 49305000 13.7607 -3.9686 13.1861 -2.79936 -14.1878 0.484407 12.6392 0.871984 -3.89379 TIMING: 49305000 CPU: 102963, 0.00977947/step Wall: 102963, 0.00977947/step, 1.88798 hours remaining, 3958.523438 MB of memory 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 1885.2271 10335.3081 6858.7800 83.6463 -81381.3203 607.7946 0.0000 0.0000 24292.2311 -37318.3330 308.7088 -61610.5642 -37146.6690 308.8340 -306.2489 -297.3028 351579.2988 -0.6857 -1.4403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49305000 PRESSURE: 49305500 -108.873 99.9733 71.963 99.9733 -239.282 -155.115 71.963 -155.115 5.87362 GPRESSURE: 49305500 -47.527 137.759 -42.4852 84.1279 -259.915 -144.885 25.6723 -425.353 13.8448 PRESSAVG: 49305500 15.4529 -10.7072 -32.0011 -10.7072 -32.3063 -41.6996 -32.0011 -41.6996 17.2055 GPRESSAVG: 49305500 16.9157 -12.9195 -31.6349 -9.03114 -32.9484 -41.5808 -33.8124 -43.3017 16.1141 TIMING: 49305500 CPU: 102968, 0.00974219/step Wall: 102968, 0.00974219/step, 1.87943 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49305500 1864.6960 10364.0797 6905.0196 91.3347 -81404.3959 419.1268 0.0000 0.0000 24474.7909 -37285.3484 311.0288 -61760.1393 -37124.5796 308.8835 -114.0937 -97.8658 350709.3534 0.1174 0.0272 PRESSURE: 49306000 -417.62 -265.174 -24.5484 -265.174 -220.554 -31.0095 -24.5484 -31.0095 -393.171 GPRESSURE: 49306000 -424.259 -120.116 -32.3179 -321.475 -306.761 58.4738 -89.2969 -153.469 -275.315 PRESSAVG: 49306000 4.21754 -20.4603 -31.4013 -20.4603 3.29639 6.51431 -31.4013 6.51431 21.1842 GPRESSAVG: 49306000 4.76051 -16.6362 -32.88 -20.7879 2.67624 5.28378 -29.8836 8.75882 21.0323 TIMING: 49306000 CPU: 102973, 0.00974183/step Wall: 102973, 0.00974183/step, 1.87801 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49306000 1852.0029 10437.6961 6858.7178 98.3038 -81571.5160 519.5898 0.0000 0.0000 24456.6988 -37348.5068 310.7989 -61805.2056 -37170.2122 309.4853 -343.7817 -335.4451 350483.0860 9.5660 9.4897 PRESSURE: 49306500 -103.091 -43.6131 376.262 -43.6131 -487.823 246.961 376.262 246.961 180.834 GPRESSURE: 49306500 -112.57 11.2473 452.824 -263.426 -417.843 316.156 358.18 156.89 109.688 PRESSAVG: 49306500 30.3927 -44.6328 -33.9218 -44.6328 -29.9169 14.9739 -33.9218 14.9739 -24.2848 GPRESSAVG: 49306500 28.8692 -44.1813 -33.0888 -43.3762 -29.5827 14.9525 -34.1884 16.4142 -24.0787 TIMING: 49306500 CPU: 102977, 0.00976997/step Wall: 102977, 0.00976996/step, 1.88208 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49306500 1882.0990 10471.9135 6879.7338 84.3291 -81269.2434 519.8430 0.0000 0.0000 24305.2800 -37126.0451 308.8747 -61431.3251 -36943.0149 309.7453 -136.6936 -140.2416 349332.3707 -7.9363 -8.2641 LDB: ============= START OF LOAD BALANCING ============== 102980 LDB: ============== END OF LOAD BALANCING =============== 102980 LDB: =============== DONE WITH MIGRATION ================ 102980 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102980 LDB: Largest compute 100 load 0.041719 is 12.6% of average load 0.330009 LDB: Average compute 0.012450 is 3.8% of average load 0.330009 LDB: TIME 102980 LOAD: AVG 0.330009 MAX 0.356549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102980 LOAD: AVG 0.330009 MAX 0.356549 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102980 LOAD: AVG 0.330009 MAX 0.349624 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102980 LDB: =============== DONE WITH MIGRATION ================ 102980 Info: useSync: 1 useProxySync: 0 PRESSURE: 49307000 -375.528 -230.583 196.72 -230.583 38.7569 -64.2576 196.72 -64.2576 -14.384 GPRESSURE: 49307000 -266.61 -151.782 240.385 -223.122 51.644 -52.6584 22.9938 -86.9508 -40.6321 PRESSAVG: 49307000 33.4555 -88.7263 -9.9332 -88.7263 -6.78567 14.1593 -9.9332 14.1593 -13.845 GPRESSAVG: 49307000 34.0853 -88.2246 -8.39138 -90.1243 -7.91608 14.3094 -9.65003 13.463 -12.218 TIMING: 49307000 CPU: 102982, 0.00977199/step Wall: 102982, 0.00977199/step, 1.88111 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49307000 1922.2913 10490.8284 6912.3352 84.2142 -81639.0328 678.2753 0.0000 0.0000 24616.0773 -36935.0111 312.8243 -61551.0884 -36764.6660 311.0273 -117.0518 -85.1993 349616.3291 4.2749 4.6504 PRESSURE: 49307500 -466.436 -116.848 -22.2957 -116.848 96.8705 79.9522 -22.2957 79.9522 184.862 GPRESSURE: 49307500 -404.061 -95.3918 53.5738 -282.962 80.7979 22.819 -46.2983 119.021 173.331 PRESSAVG: 49307500 -43.265 -25.3688 19.2011 -25.3688 14.9594 -38.9368 19.2011 -38.9368 -6.52926 GPRESSAVG: 49307500 -41.7321 -24.5478 18.4578 -28.8866 13.0032 -38.8089 20.3821 -36.8327 -8.07783 TIMING: 49307500 CPU: 102987, 0.00978408/step Wall: 102987, 0.00978407/step, 1.88208 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49307500 1876.9253 10451.1534 6919.5845 79.1618 -81462.7273 558.7028 0.0000 0.0000 24547.6765 -37029.5229 311.9551 -61577.1994 -36849.8565 311.3552 -61.5678 -49.9773 349125.3813 -11.6116 -12.2689 PRESSURE: 49308000 -172.192 133.241 -45.5459 133.241 -38.3856 33.4358 -45.5459 33.4358 -2.85021 GPRESSURE: 49308000 -267.125 158.18 -50.7335 -27.512 -14.3472 -72.8411 16.946 70.2543 78.5598 PRESSAVG: 49308000 25.7082 -19.2377 19.3037 -19.2377 17.3767 -28.8266 19.3037 -28.8266 39.7104 GPRESSAVG: 49308000 24.8682 -21.5973 19.2811 -18.3383 17.9126 -29.0975 21.3098 -29.0099 40.7605 TIMING: 49308000 CPU: 102992, 0.0098379/step Wall: 102992, 0.0098379/step, 1.89106 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49308000 1872.6209 10427.2354 6856.4647 100.7776 -81504.9151 632.4017 0.0000 0.0000 24383.5090 -37231.9058 309.8688 -61615.4148 -37054.9113 310.5277 -71.1427 -67.6374 349357.1987 27.5985 27.8471 LDB: ============= START OF LOAD BALANCING ============== 102995 LDB: ============== END OF LOAD BALANCING =============== 102995 LDB: =============== DONE WITH MIGRATION ================ 102995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102996 LDB: Largest compute 2619 load 0.043046 is 13.0% of average load 0.330183 LDB: Average compute 0.012425 is 3.8% of average load 0.330183 LDB: TIME 102996 LOAD: AVG 0.330183 MAX 0.360469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 102996 LOAD: AVG 0.330183 MAX 0.360469 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 102996 LOAD: AVG 0.330183 MAX 0.349562 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 102996 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 102996 PRESSURE: 49308500 134.165 88.5678 281.797 88.5678 608.3 161.816 281.797 161.816 427.72 GPRESSURE: 49308500 206.787 206.787 300.464 3.09411 555.732 182.4 234.101 402.591 398.094 PRESSAVG: 49308500 -27.7811 62.031 -20.947 62.031 -38.5168 -4.47182 -20.947 -4.47182 -4.54195 GPRESSAVG: 49308500 -27.6955 64.3843 -22.5061 61.4905 -37.2273 -2.52337 -22.508 -6.73754 -3.56362 TIMING: 49308500 CPU: 102997, 0.00978698/step Wall: 102997, 0.00978698/step, 1.87992 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49308500 1915.8405 10457.6235 6859.2883 79.5675 -81275.3581 640.8464 0.0000 0.0000 24461.4675 -36860.7244 310.8595 -61322.1918 -36682.0959 311.2599 390.0618 386.8711 349115.9686 -23.6133 -22.8288 PRESSURE: 49309000 -132.228 201.305 -309.993 201.305 -17.1036 274.264 -309.993 274.264 -275.557 GPRESSURE: 49309000 -110.475 175.416 -155.435 128.625 -18.3405 203.743 -91.7513 224.926 -193.802 PRESSAVG: 49309000 -49.1561 -4.86674 -9.98251 -4.86674 50.4721 -17.2101 -9.98251 -17.2101 -6.51473 GPRESSAVG: 49309000 -48.288 -4.66207 -9.54979 -4.76451 49.1143 -16.987 -8.01702 -16.3808 -6.3705 TIMING: 49309000 CPU: 103002, 0.00985695/step Wall: 103002, 0.00985695/step, 1.89199 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49309000 1879.5730 10370.8373 6903.1630 101.0213 -80956.8504 285.5283 0.0000 0.0000 24589.1235 -36827.6040 312.4818 -61416.7275 -36641.9204 310.8613 -141.6294 -107.5390 350378.1021 -1.7329 -1.8481 PRESSURE: 49309500 253.83 82.0934 -241.353 82.0934 -309.395 -327.866 -241.353 -327.866 427.905 GPRESSURE: 49309500 206.464 -23.3 -192.884 88.7727 -49.4224 -157.406 -176.119 -223.738 304.533 PRESSAVG: 49309500 -15.2865 12.0462 22.6125 12.0462 47.0501 -3.35079 22.6125 -3.35079 -34.8117 GPRESSAVG: 49309500 -14.9894 11.1422 21.7163 14.4395 47.1825 -1.90868 20.5364 -5.57887 -37.105 TIMING: 49309500 CPU: 103007, 0.0098754/step Wall: 103007, 0.0098754/step, 1.89416 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49309500 1980.8431 10322.5885 6936.3575 82.7233 -81586.6540 583.5050 0.0000 0.0000 24317.2865 -37363.3501 309.0272 -61680.6365 -37182.1281 310.5211 124.1134 153.8583 349998.4135 -1.0160 -1.6373 LDB: ============= START OF LOAD BALANCING ============== 103011 LDB: ============== END OF LOAD BALANCING =============== 103011 LDB: =============== DONE WITH MIGRATION ================ 103011 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103011 LDB: Largest compute 2527 load 0.043799 is 13.3% of average load 0.328955 LDB: Average compute 0.012423 is 3.8% of average load 0.328955 LDB: TIME 103011 LOAD: AVG 0.328955 MAX 0.362905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103011 LOAD: AVG 0.328955 MAX 0.362905 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103011 LOAD: AVG 0.328955 MAX 0.346947 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103011 LDB: =============== DONE WITH MIGRATION ================ 103011 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49310000 WRITING COORDINATES TO RESTART FILE AT STEP 49310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49310000 -580.196 -24.1917 29.2913 -24.1917 -112.312 132.554 29.2912 132.554 -335.267 GPRESSURE: 49310000 -569.868 0.522248 88.5868 14.5463 -36.4398 135.335 114.335 -68.6221 -321.701 PRESSAVG: 49310000 -87.8459 5.51755 30.3079 5.51755 87.2856 -10.944 30.3079 -10.944 20.0439 GPRESSAVG: 49310000 -87.994 5.54331 30.6755 6.1083 86.6705 -10.6883 30.6462 -11.3246 20.2029 TIMING: 49310000 CPU: 103012, 0.00988886/step Wall: 103012, 0.00988885/step, 1.89536 hours remaining, 3958.523438 MB of memory 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 1928.1917 10480.9148 6886.4431 88.1310 -81449.8233 501.4306 0.0000 0.0000 24429.3876 -37135.3245 310.4518 -61564.7120 -36950.3128 309.3203 -342.5914 -309.3365 350785.4943 6.4946 6.2931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49310000 PRESSURE: 49310500 234.056 -406.908 -136.373 -406.908 -54.2379 -329.078 -136.373 -329.078 77.6197 GPRESSURE: 49310500 182.378 -300.602 -18.196 -131.359 -89.8061 -432.326 -208.823 -463.842 252.309 PRESSAVG: 49310500 -46.7705 31.5761 13.6688 31.5761 68.5807 20.2786 13.6688 20.2786 -10.8828 GPRESSAVG: 49310500 -49.3004 29.9261 12.2181 32.0127 69.0719 20.1407 14.4384 20.7907 -11.4281 TIMING: 49310500 CPU: 103017, 0.00981345/step Wall: 103017, 0.00981345/step, 1.87955 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49310500 1875.0535 10445.0005 6879.6484 80.8280 -81394.0746 617.0050 0.0000 0.0000 24455.6552 -37040.8839 310.7856 -61496.5391 -36865.4562 310.4041 85.8128 114.9604 350364.5275 3.6425 2.7811 PRESSURE: 49311000 -8.71213 136.459 207.546 136.459 -116.022 179.863 207.546 179.863 331.367 GPRESSURE: 49311000 54.3681 263.861 223.503 52.8868 18.1159 198.264 223.27 104.589 236.468 PRESSAVG: 49311000 -17.424 25.5269 23.2851 25.5269 37.5935 22.2669 23.2851 22.2669 -10.4264 GPRESSAVG: 49311000 -16.7295 24.8113 23.6327 26.0313 38.5332 22.2284 22.4339 24.5494 -8.98051 TIMING: 49311000 CPU: 103022, 0.00980326/step Wall: 103022, 0.00980326/step, 1.87623 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49311000 1889.8228 10562.3019 6938.7133 82.2644 -81450.6706 640.2384 0.0000 0.0000 24482.4870 -36854.8427 311.1266 -61337.3297 -36675.3675 311.3218 68.8776 102.9839 350414.7812 3.2477 4.2744 LDB: ============= START OF LOAD BALANCING ============== 103027 LDB: ============== END OF LOAD BALANCING =============== 103027 LDB: =============== DONE WITH MIGRATION ================ 103027 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103027 LDB: Largest compute 2622 load 0.042901 is 13.0% of average load 0.330444 LDB: Average compute 0.012427 is 3.8% of average load 0.330444 LDB: TIME 103027 LOAD: AVG 0.330444 MAX 0.368434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103027 LOAD: AVG 0.330444 MAX 0.368434 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103027 LOAD: AVG 0.330444 MAX 0.348974 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103027 LDB: =============== DONE WITH MIGRATION ================ 103027 Info: useSync: 1 useProxySync: 0 PRESSURE: 49311500 -797.512 61.9759 -196.476 61.9759 103.637 -459.819 -196.476 -459.819 -391.889 GPRESSURE: 49311500 -720.184 73.2399 -245.952 47.0334 26.3038 -433.224 -366.436 -440.27 -356.738 PRESSAVG: 49311500 30.2884 -15.4817 -9.30033 -15.4817 -9.07045 -9.24699 -9.30033 -9.24699 3.04756 GPRESSAVG: 49311500 30.2805 -14.23 -10.8039 -15.9989 -8.75829 -9.40174 -5.8799 -7.24555 2.80567 TIMING: 49311500 CPU: 103027, 0.0098011/step Wall: 103027, 0.0098011/step, 1.87446 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49311500 1916.8394 10488.4042 6892.9963 96.5150 -81372.8918 675.5982 0.0000 0.0000 24587.7657 -36714.7730 312.4645 -61302.5387 -36543.4940 311.8441 -361.9212 -350.2058 351718.7565 8.0885 8.1093 PRESSURE: 49312000 471.17 183.983 -64.2351 183.983 353.614 -378.166 -64.2351 -378.166 -42.7278 GPRESSURE: 49312000 541.168 149.945 -33.3323 229.653 175.186 -336.536 -97.5183 -461.141 50.0309 PRESSAVG: 49312000 -59.7921 25.684 0.330961 25.684 71.4463 -45.195 0.330961 -45.195 6.11754 GPRESSAVG: 49312000 -59.2157 23.0789 -0.414483 26.0564 71.0097 -45.6895 1.78008 -45.8622 6.45015 TIMING: 49312000 CPU: 103031, 0.00975282/step Wall: 103031, 0.00975282/step, 1.86387 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49312000 1895.1696 10567.7031 6891.0996 82.3519 -81477.6320 628.1620 0.0000 0.0000 24583.6731 -36829.4726 312.4125 -61413.1457 -36662.1677 312.2782 260.6855 255.4617 351495.2809 5.9239 6.0814 PRESSURE: 49312500 31.4354 -0.223722 -174.551 -0.223722 64.8279 -104.337 -174.551 -104.337 -550.378 GPRESSURE: 49312500 -103.058 -44.0613 -179.576 -97.7763 160.384 -83.081 -386.602 -120.161 -470.589 PRESSAVG: 49312500 -3.58006 -3.66145 -51.9822 -3.66145 33.297 24.8173 -51.9822 24.8173 -13.5108 GPRESSAVG: 49312500 -4.58098 -3.62791 -50.9974 -4.78856 31.8629 25.3737 -54.9986 23.9479 -13.4865 TIMING: 49312500 CPU: 103036, 0.00971744/step Wall: 103036, 0.00971744/step, 1.85576 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49312500 1942.3366 10519.2262 6878.3630 87.9962 -81397.9933 541.9429 0.0000 0.0000 24523.4197 -36904.7088 311.6468 -61428.1285 -36743.6817 311.3495 -151.3715 -137.7547 351625.9051 5.4020 4.5985 LDB: ============= START OF LOAD BALANCING ============== 103042 LDB: ============== END OF LOAD BALANCING =============== 103042 LDB: =============== DONE WITH MIGRATION ================ 103042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103043 LDB: Largest compute 2527 load 0.045867 is 14.0% of average load 0.327977 LDB: Average compute 0.012359 is 3.8% of average load 0.327977 LDB: TIME 103043 LOAD: AVG 0.327977 MAX 0.359888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103043 LOAD: AVG 0.327977 MAX 0.359888 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103043 LOAD: AVG 0.327977 MAX 0.346545 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103043 LDB: =============== DONE WITH MIGRATION ================ 103043 Info: useSync: 1 useProxySync: 0 PRESSURE: 49313000 66.0823 -36.0325 -67.707 -36.0325 225.093 -197.161 -67.707 -197.161 405.12 GPRESSURE: 49313000 70.2269 -177.53 -200.535 -25.86 127.773 -184.966 -206.674 -36.0432 532.834 PRESSAVG: 49313000 -48.8954 -9.01338 2.43243 -9.01338 -1.56058 -57.4395 2.43243 -57.4395 -19.8829 GPRESSAVG: 49313000 -49.1509 -6.40541 0.877618 -8.75735 -3.95461 -58.2839 2.15223 -58.849 -21.1756 TIMING: 49313000 CPU: 103041, 0.00973705/step Wall: 103041, 0.00973705/step, 1.85815 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49313000 1932.5125 10478.4817 6869.1238 72.6642 -81610.6214 941.7085 0.0000 0.0000 24622.8116 -36693.3190 312.9099 -61316.1306 -36515.5542 310.4920 232.0984 243.6112 351436.7642 -23.4463 -24.7604 PRESSURE: 49313500 500.681 132.091 -43.7262 132.091 31.2648 -110.415 -43.7262 -110.415 -158.22 GPRESSURE: 49313500 454.448 -63.0792 -58.2235 159.832 95.3117 -61.2404 -241.472 -331.038 -83.1129 PRESSAVG: 49313500 12.9784 48.9059 12.8271 48.9059 -10.8042 -39.7641 12.8271 -39.7641 12.7789 GPRESSAVG: 49313500 14.8821 47.2401 13.6867 51.9212 -9.26709 -40.0922 12.5881 -39.949 11.5761 TIMING: 49313500 CPU: 103046, 0.00967324/step Wall: 103046, 0.00967324/step, 1.84463 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49313500 1881.4672 10426.2346 6857.5495 71.7778 -81625.3953 783.8419 0.0000 0.0000 24595.4682 -37009.0561 312.5624 -61604.5243 -36830.6599 310.8061 124.5754 155.5491 350761.2223 4.9844 5.7304 PRESSURE: 49314000 510.079 34.9042 302.647 34.9042 387.562 38.3977 302.647 38.3977 343.268 GPRESSURE: 49314000 410.802 101.595 245.998 -13.2462 634.602 120.644 387.624 51.443 294.191 PRESSAVG: 49314000 -27.1507 57.9952 14.463 57.9952 85.9474 -18.2176 14.463 -18.2176 18.371 GPRESSAVG: 49314000 -28.2492 58.5416 12.9699 56.6528 85.6221 -19.2004 12.5798 -18.9626 18.8806 TIMING: 49314000 CPU: 103051, 0.00966241/step Wall: 103051, 0.00966241/step, 1.84123 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49314000 1889.2680 10445.0433 6789.6585 90.9854 -81829.4685 822.6563 0.0000 0.0000 24365.4081 -37426.4489 309.6388 -61791.8570 -37241.4271 309.7941 413.6365 446.5319 348598.3140 25.7226 25.4178 PRESSURE: 49314500 -90.3243 163.4 409.311 163.4 89.7077 71.258 409.311 71.258 688.263 GPRESSURE: 49314500 62.8891 172.411 389.698 61.8944 164.468 72.1883 418.877 133.812 563.327 PRESSAVG: 49314500 -32.5573 51.4305 -38.2003 51.4305 6.16981 -3.74839 -38.2003 -3.74839 -9.81178 GPRESSAVG: 49314500 -31.4875 52.1074 -37.5414 51.6067 4.72976 -3.05426 -37.8622 -4.45465 -8.90303 TIMING: 49314500 CPU: 103056, 0.00967679/step Wall: 103056, 0.00967679/step, 1.84262 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49314500 1935.3937 10379.1987 6855.1313 88.5632 -81844.8730 787.0157 0.0000 0.0000 24312.4601 -37487.1103 308.9659 -61799.5704 -37309.9174 308.8589 229.2155 263.5613 350791.6025 -12.0664 -11.8869 LDB: ============= START OF LOAD BALANCING ============== 103058 LDB: ============== END OF LOAD BALANCING =============== 103058 LDB: =============== DONE WITH MIGRATION ================ 103058 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103058 LDB: Largest compute 142 load 0.044945 is 13.7% of average load 0.328945 LDB: Average compute 0.012407 is 3.8% of average load 0.328945 LDB: TIME 103058 LOAD: AVG 0.328945 MAX 0.357207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103058 LOAD: AVG 0.328945 MAX 0.357207 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103058 LOAD: AVG 0.328945 MAX 0.347676 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103058 LDB: =============== DONE WITH MIGRATION ================ 103058 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 -244.764 -21.0603 -149.012 -21.0603 -595.133 -110.874 -149.012 -110.874 150.743 GPRESSURE: 49315000 -213.903 -47.1355 -61.2245 36.583 -414.523 -197.951 -168.587 -4.20483 6.5477 PRESSAVG: 49315000 -37.586 -20.7645 -4.20189 -20.7645 -11.158 -18.1152 -4.20189 -18.1152 3.24242 GPRESSAVG: 49315000 -36.6312 -21.3955 -3.44272 -20.8743 -12.0028 -18.5783 -2.49306 -18.2801 2.42217 TIMING: 49315000 CPU: 103060, 0.00974155/step Wall: 103060, 0.00974155/step, 1.8536 hours remaining, 3958.523438 MB of memory 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 1879.9040 10361.3958 6871.9392 78.2016 -81575.4816 593.2780 0.0000 0.0000 24464.8362 -37325.9269 310.9023 -61790.7631 -37144.3738 309.4143 -229.7180 -207.2925 351869.9430 -15.1672 -15.4040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49315000 PRESSURE: 49315500 -159.752 -98.0191 72.6321 -98.0191 -70.0333 -408.414 72.6321 -408.414 -466.987 GPRESSURE: 49315500 -42.6831 -5.80826 -64.4822 77.3814 -48.8675 -461.121 201.535 -198.201 -554.278 PRESSAVG: 49315500 47.9492 -17.88 -10.76 -17.88 -46.5362 -3.64634 -10.76 -3.64634 -21.0156 GPRESSAVG: 49315500 47.9377 -17.4611 -11.856 -19.7267 -46.6657 -4.29069 -12.0592 -4.05399 -22.0771 TIMING: 49315500 CPU: 103065, 0.0096902/step Wall: 103065, 0.0096902/step, 1.84248 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49315500 1899.6071 10296.2080 6841.4950 89.6303 -81556.3143 695.3689 0.0000 0.0000 24295.3174 -37438.6875 308.7481 -61734.0050 -37257.5591 308.3509 -232.2576 -215.2762 350623.1101 -6.5342 -6.9350 PRESSURE: 49316000 320.043 327.608 -169.529 327.608 240.959 -20.2075 -169.529 -20.2075 166.888 GPRESSURE: 49316000 301.849 133.324 -100.571 338.69 357.377 -29.7772 -143.116 -90.9147 193.737 PRESSAVG: 49316000 -29.7424 -25.7308 1.9442 -25.7308 -14.077 -72.4161 1.9442 -72.4161 -8.4539 GPRESSAVG: 49316000 -29.9707 -28.6167 2.5513 -25.6176 -11.8107 -71.0716 2.71123 -71.501 -7.92246 TIMING: 49316000 CPU: 103070, 0.00970506/step Wall: 103070, 0.00970506/step, 1.84396 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49316000 1837.9270 10494.3193 6859.9160 75.0160 -81474.6627 626.6928 0.0000 0.0000 24269.0822 -37311.7094 308.4147 -61580.7916 -37133.3384 309.0386 242.6300 284.3211 350834.6945 -17.4244 -16.5680 LDB: ============= START OF LOAD BALANCING ============== 103073 LDB: ============== END OF LOAD BALANCING =============== 103073 LDB: =============== DONE WITH MIGRATION ================ 103073 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103074 LDB: Largest compute 2527 load 0.045745 is 13.9% of average load 0.329978 LDB: Average compute 0.012443 is 3.8% of average load 0.329978 LDB: TIME 103074 LOAD: AVG 0.329978 MAX 0.36002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103074 LOAD: AVG 0.329978 MAX 0.36002 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103074 LOAD: AVG 0.329978 MAX 0.348303 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103074 LDB: =============== DONE WITH MIGRATION ================ 103074 Info: useSync: 1 useProxySync: 0 PRESSURE: 49316500 -285.527 -290.025 258.955 -290.025 -348.683 -137.673 258.955 -137.673 -32.0079 GPRESSURE: 49316500 -219.298 -470.424 285.754 -153.523 -305.858 84.5963 80.2296 -50.7605 -84.8412 PRESSAVG: 49316500 -54.0168 -6.91164 -20.3181 -6.91164 51.07 -19.2445 -20.3181 -19.2445 -1.89791 GPRESSAVG: 49316500 -54.7173 -7.23591 -20.985 -7.43389 50.599 -19.5667 -21.246 -20.9182 -2.73689 TIMING: 49316500 CPU: 103075, 0.00975286/step Wall: 103075, 0.00975286/step, 1.85169 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49316500 1903.0739 10496.6469 6842.6439 86.2555 -81600.3302 627.8746 0.0000 0.0000 24485.9975 -37157.8379 311.1712 -61643.8353 -36976.2648 309.6193 -222.0724 -203.3322 350251.4267 -1.6149 -2.2850 PRESSURE: 49317000 -169.314 31.7904 -179.828 31.7904 53.1623 -229.479 -179.828 -229.479 244.15 GPRESSURE: 49317000 -235.1 106.831 -266.134 -38.4819 321.845 -240.528 -257.829 -246.745 146.031 PRESSAVG: 49317000 -28.5559 -8.83885 35.3623 -8.83885 9.40479 13.5385 35.3623 13.5385 -8.46301 GPRESSAVG: 49317000 -28.1032 -9.47702 34.4405 -8.39377 10.1095 12.879 34.5183 13.5412 -8.69659 TIMING: 49317000 CPU: 103080, 0.00968057/step Wall: 103080, 0.00968057/step, 1.83662 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49317000 1940.9619 10497.2941 6872.3116 84.6302 -81684.4230 781.9690 0.0000 0.0000 24532.6576 -36974.5987 311.7642 -61507.2563 -36803.5768 309.6733 42.6661 77.5922 349941.1428 -9.2047 -8.8967 PRESSURE: 49317500 287.667 84.5178 6.5622 84.5178 63.428 264.839 6.5622 264.839 9.09144 GPRESSURE: 49317500 306.018 -25.6255 -6.5125 -95.1004 95.655 261.942 -127.787 75.3754 -2.61008 PRESSAVG: 49317500 -55.5132 -32.4674 18.7256 -32.4674 21.4118 -19.7517 18.7256 -19.7517 -15.7749 GPRESSAVG: 49317500 -55.5608 -31.8872 17.8473 -32.6142 20.1564 -18.9264 20.5318 -20.4815 -16.3788 TIMING: 49317500 CPU: 103085, 0.00972141/step Wall: 103085, 0.0097214/step, 1.84302 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49317500 1873.1485 10274.3053 6850.8269 76.6855 -81327.1662 685.9696 0.0000 0.0000 24428.0897 -37138.1407 310.4353 -61566.2305 -36959.3790 311.1358 120.0623 133.0211 350601.6796 -16.6254 -17.2611 LDB: ============= START OF LOAD BALANCING ============== 103089 LDB: ============== END OF LOAD BALANCING =============== 103089 LDB: =============== DONE WITH MIGRATION ================ 103089 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103089 LDB: Largest compute 2527 load 0.043150 is 13.1% of average load 0.329641 LDB: Average compute 0.012462 is 3.8% of average load 0.329641 LDB: TIME 103089 LOAD: AVG 0.329641 MAX 0.358322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103089 LOAD: AVG 0.329641 MAX 0.358322 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103089 LOAD: AVG 0.329641 MAX 0.349066 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103089 LDB: =============== DONE WITH MIGRATION ================ 103089 Info: useSync: 1 useProxySync: 0 PRESSURE: 49318000 44.3164 115.16 134.421 115.16 198.739 176.828 134.421 176.828 725.468 GPRESSURE: 49318000 58.4672 54.119 196.688 191.885 282.946 -28.5242 -12.5298 237.33 722.582 PRESSAVG: 49318000 -90.5385 -71.1347 17.5329 -71.1347 80.0196 -31.4865 17.5329 -31.4865 3.10844 GPRESSAVG: 49318000 -91.2639 -71.9165 20.4117 -71.5156 80.6457 -31.0106 16.7526 -32.0683 3.57353 TIMING: 49318000 CPU: 103090, 0.00974504/step Wall: 103090, 0.00974505/step, 1.84614 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49318000 1916.0357 10342.8078 6877.6852 82.7631 -81513.0834 794.5949 0.0000 0.0000 24592.6847 -36906.5120 312.5270 -61499.1967 -36726.9957 310.4446 322.8411 354.6652 349721.1219 -2.4701 -2.3482 PRESSURE: 49318500 -2.35257 -54.8862 -160.099 -54.8862 73.3086 -323.387 -160.099 -323.387 -101.564 GPRESSURE: 49318500 40.369 84.5304 -156.925 -43.9547 162.555 -209.839 197.268 -474.774 -221.09 PRESSAVG: 49318500 14.9448 -37.8614 11.1537 -37.8614 -18.7724 -38.1738 11.1537 -38.1738 20.1118 GPRESSAVG: 49318500 14.3282 -36.1345 10.3389 -38.6138 -19.2995 -37.9305 10.9186 -39.6591 20.0316 TIMING: 49318500 CPU: 103095, 0.00971652/step Wall: 103095, 0.00971651/step, 1.83939 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49318500 1930.1318 10432.2351 6873.7646 87.7848 -81018.0243 494.7218 0.0000 0.0000 24287.0138 -36912.3725 308.6425 -61199.3863 -36736.6411 311.1957 -10.2027 -6.0553 350381.6344 5.4281 5.0201 PRESSURE: 49319000 -15.142 148.816 132.997 148.816 -9.34163 -230.063 132.997 -230.063 -574.694 GPRESSURE: 49319000 -98.6556 154.989 148.54 104.726 96.496 -245.605 82.8112 -214.97 -506.802 PRESSAVG: 49319000 -54.759 16.1942 33.64 16.1942 30.5977 -8.72926 33.64 -8.72926 -28.1643 GPRESSAVG: 49319000 -54.0269 14.388 34.3417 14.41 32.0284 -6.96554 32.8412 -7.2617 -29.4329 TIMING: 49319000 CPU: 103099, 0.00970405/step Wall: 103099, 0.00970405/step, 1.83568 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49319000 1917.6167 10455.1671 6955.8256 87.4024 -81302.4678 414.8929 0.0000 0.0000 24301.0781 -37170.4851 308.8213 -61471.5631 -36982.1229 309.1551 -199.7259 -169.6539 351268.4029 -17.4419 -17.1438 LDB: ============= START OF LOAD BALANCING ============== 103104 LDB: ============== END OF LOAD BALANCING =============== 103104 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103104 LDB: ============= START OF LOAD BALANCING ============== 103105 LDB: Largest compute 78 load 0.043113 is 13.0% of average load 0.331876 LDB: Average compute 0.012456 is 3.8% of average load 0.331876 LDB: TIME 103105 LOAD: AVG 0.331876 MAX 0.355518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103105 LOAD: AVG 0.331876 MAX 0.355518 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103105 LOAD: AVG 0.331876 MAX 0.351413 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103105 LDB: =============== DONE WITH MIGRATION ================ 103105 Info: useSync: 1 useProxySync: 0 PRESSURE: 49319500 -606.224 278.953 101.289 278.953 -517.616 98.0382 101.289 98.0382 83.3457 GPRESSURE: 49319500 -606.639 78.3817 33.5874 324.327 -360.71 165.19 -58.7281 -138.699 -83.439 PRESSAVG: 49319500 -35.1379 24.282 42.3529 24.282 23.3783 8.25726 42.3529 8.25726 -3.87486 GPRESSAVG: 49319500 -34.6113 25.5024 40.8154 24.4687 23.1159 7.24516 41.6114 7.37021 -5.6875 TIMING: 49319500 CPU: 103104, 0.00972525/step Wall: 103104, 0.00972525/step, 1.83834 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49319500 1900.9312 10493.9587 6893.5065 81.1482 -80895.4323 205.3230 0.0000 0.0000 24300.4182 -37020.1464 308.8129 -61320.5646 -36849.8560 310.1637 -346.8312 -350.2629 351028.6651 -5.2115 -5.7277 PRESSURE: 49320000 -595.428 -253.116 -182.305 -253.116 162.679 -253.892 -182.305 -253.892 -345.34 GPRESSURE: 49320000 -527.111 -155.827 -28.2947 -106.031 82.3542 -26.9805 -427.241 -24.5526 -239.283 PRESSAVG: 49320000 42.8698 -17.6002 73.8165 -17.6002 10.7642 -43.6904 73.8165 -43.6904 8.18087 GPRESSAVG: 49320000 42.83 -18.5254 75.305 -17.9109 11.1559 -43.565 74.564 -42.652 6.59741 TIMING: 49320000 CPU: 103109, 0.00966861/step Wall: 103109, 0.00966861/step, 1.82629 hours remaining, 3958.523438 MB of memory 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 1898.1344 10457.0299 6847.4637 88.5488 -81255.5768 450.0594 0.0000 0.0000 24402.8612 -37111.4794 310.1147 -61514.3406 -36935.2617 310.1036 -259.3631 -228.0134 351165.6882 20.6050 20.1944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49320000 WRITING COORDINATES TO DCD FILE AT STEP 49320000 WRITING COORDINATES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49320500 641.788 -87.2368 35.8189 -87.2368 -147.713 -51.9735 35.8189 -51.9735 242.427 GPRESSURE: 49320500 641.156 18.3169 62.1956 -36.8984 -194.769 -64.4526 -100.133 -67.4622 336.743 PRESSAVG: 49320500 -41.2268 27.2292 11.5889 27.2292 -10.3479 -14.4949 11.5889 -14.4949 44.2715 GPRESSAVG: 49320500 -41.9319 27.4352 10.0216 30.2554 -10.7749 -13.7596 12.4021 -13.5765 45.1692 TIMING: 49320500 CPU: 103114, 0.0096823/step Wall: 103114, 0.0096823/step, 1.82753 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49320500 1787.3351 10437.4583 6836.4339 82.3519 -81686.7650 763.5808 0.0000 0.0000 24492.1150 -37287.4900 311.2490 -61779.6050 -37106.1661 310.0304 245.5003 261.0433 350137.3511 -2.4344 -2.5125 LDB: ============= START OF LOAD BALANCING ============== 103120 LDB: ============== END OF LOAD BALANCING =============== 103120 LDB: =============== DONE WITH MIGRATION ================ 103120 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103120 LDB: Largest compute 2527 load 0.045135 is 13.6% of average load 0.332448 LDB: Average compute 0.012468 is 3.8% of average load 0.332448 LDB: TIME 103120 LOAD: AVG 0.332448 MAX 0.360132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103120 LOAD: AVG 0.332448 MAX 0.360132 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103120 LOAD: AVG 0.332448 MAX 0.352216 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103120 LDB: =============== DONE WITH MIGRATION ================ 103120 Info: useSync: 1 useProxySync: 0 PRESSURE: 49321000 -304.344 137.809 -56.7022 137.809 -145.424 67.4899 -56.7022 67.4899 350.203 GPRESSURE: 49321000 -257.319 134.904 -130.086 162.404 -166.243 104.446 -45.3458 -191.271 357.659 PRESSAVG: 49321000 -34.6764 -25.0385 31.5196 -25.0385 44.9223 -61.5474 31.5196 -61.5474 24.1389 GPRESSAVG: 49321000 -35.824 -25.565 28.768 -26.2761 45.4126 -59.8489 30.6338 -60.8274 26.0731 TIMING: 49321000 CPU: 103119, 0.00977199/step Wall: 103119, 0.00977199/step, 1.84311 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49321000 1898.5711 10207.9905 6843.3265 90.1760 -81575.7315 692.3341 0.0000 0.0000 24586.0988 -37257.2345 312.4433 -61843.3333 -37077.0561 309.6739 -33.1884 -21.9679 350111.5788 11.4616 11.8872 PRESSURE: 49321500 73.9103 -55.1085 -164.184 -55.1085 -9.50889 51.9245 -164.184 51.9245 148.153 GPRESSURE: 49321500 162.989 107.824 74.9591 -103.324 -9.96333 39.2112 -153.713 -44.6595 115.01 PRESSAVG: 49321500 -7.04845 -3.63222 10.2529 -3.63222 3.42165 25.9983 10.2529 25.9983 11.2569 GPRESSAVG: 49321500 -6.73142 -1.49276 9.77466 -4.29666 3.37479 24.0332 8.60306 24.1163 10.819 TIMING: 49321500 CPU: 103124, 0.00974693/step Wall: 103124, 0.00974693/step, 1.83703 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49321500 1925.8895 10498.0280 6824.4665 90.2273 -81645.7561 694.0288 0.0000 0.0000 24393.7301 -37219.3858 309.9987 -61613.1159 -37060.6581 308.8295 70.8516 89.3451 349876.5423 2.5434 2.4874 PRESSURE: 49322000 103.36 -16.2822 112.531 -16.2822 38.2505 -144.59 112.531 -144.59 -288.399 GPRESSURE: 49322000 135.184 -109.662 30.5287 -141.777 91.8667 -156.247 90.3144 -37.8342 -293.518 PRESSAVG: 49322000 -17.0552 -0.237296 54.468 -0.237296 -8.89367 -30.6103 54.468 -30.6103 -9.50251 GPRESSAVG: 49322000 -16.3769 -0.680547 52.8761 0.828706 -7.8859 -27.0109 55.6915 -31.0091 -9.91629 TIMING: 49322000 CPU: 103128, 0.00968881/step Wall: 103128, 0.00968881/step, 1.82473 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49322000 1887.1656 10403.0165 6902.7728 76.0854 -81652.1059 878.0690 0.0000 0.0000 24576.0975 -36928.8991 312.3162 -61504.9966 -36750.0516 309.6842 -48.9298 -22.1559 351313.2479 -11.8171 -11.3930 PRESSURE: 49322500 188.516 286.201 37.981 286.201 103.018 73.7305 37.981 73.7305 -17.5337 GPRESSURE: 49322500 160.955 268.784 -20.7981 275.57 100.957 106.553 113.632 123.747 69.1853 PRESSAVG: 49322500 49.5148 -55.9155 -20.7968 -55.9155 -7.63089 -24.2906 -20.7968 -24.2906 9.47225 GPRESSAVG: 49322500 50.3651 -52.9545 -22.7149 -54.9787 -8.1587 -26.0307 -22.5417 -23.2244 9.88694 TIMING: 49322500 CPU: 103133, 0.00970353/step Wall: 103133, 0.00970353/step, 1.82615 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49322500 1871.6220 10437.4594 6895.9118 82.3322 -81458.7864 627.2800 0.0000 0.0000 24392.8763 -37151.3046 309.9878 -61544.1809 -36973.0586 310.0696 91.3334 110.3655 350703.1527 17.1187 17.3644 LDB: ============= START OF LOAD BALANCING ============== 103136 LDB: ============== END OF LOAD BALANCING =============== 103136 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103136 LDB: ============= START OF LOAD BALANCING ============== 103136 LDB: Largest compute 100 load 0.043525 is 13.2% of average load 0.330429 LDB: Average compute 0.012436 is 3.8% of average load 0.330429 LDB: TIME 103136 LOAD: AVG 0.330429 MAX 0.360593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103136 LOAD: AVG 0.330429 MAX 0.360593 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103136 LOAD: AVG 0.330429 MAX 0.349077 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103136 LDB: =============== DONE WITH MIGRATION ================ 103136 Info: useSync: 1 useProxySync: 0 PRESSURE: 49323000 -283.807 -2.0563 -0.160346 -2.0563 -408.231 -42.6285 -0.160346 -42.6285 -157.315 GPRESSURE: 49323000 -185.69 -49.3316 31.5208 -267.511 -427.069 -42.1581 164.876 86.825 -216.786 PRESSAVG: 49323000 -1.42556 -22.1323 33.1872 -22.1323 3.69116 -16.5257 33.1872 -16.5257 -0.0860029 GPRESSAVG: 49323000 -0.463529 -21.79 33.428 -23.0551 3.16959 -16.0205 35.0624 -16.4854 -0.808798 TIMING: 49323000 CPU: 103138, 0.00975928/step Wall: 103138, 0.00975928/step, 1.83529 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49323000 1896.8494 10481.9319 6823.7517 88.6751 -81273.3588 475.1151 0.0000 0.0000 24580.2273 -36926.8082 312.3687 -61507.0355 -36745.5778 310.6814 -283.1179 -276.5150 350280.0848 0.7265 0.6324 PRESSURE: 49323500 46.359 -451.102 170.999 -451.102 251.217 102.998 170.999 102.998 15.5985 GPRESSURE: 49323500 19.1761 -169.237 132.093 -149.32 266.624 219.957 21.235 171.163 108.365 PRESSAVG: 49323500 -51.0053 14.0356 -15.5405 14.0356 45.4084 -35.2154 -15.5405 -35.2154 10.154 GPRESSAVG: 49323500 -51.0998 15.7761 -15.4316 16.2101 47.1283 -36.2031 -15.6888 -34.9974 10.9149 TIMING: 49323500 CPU: 103143, 0.00980227/step Wall: 103143, 0.00980227/step, 1.84201 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49323500 1824.6435 10499.8122 6913.7132 92.4399 -81251.1140 528.0505 0.0000 0.0000 24379.7722 -37012.6825 309.8213 -61392.4547 -36839.9150 310.9317 104.3916 131.3886 349821.2841 1.5190 2.3145 PRESSURE: 49324000 -101.417 -127.64 15.3564 -127.64 -399.804 -64.6741 15.3564 -64.6741 -394.883 GPRESSURE: 49324000 -179.393 9.08071 70.9494 0.601563 -291.499 80.9871 -297.522 -14.2831 -391.006 PRESSAVG: 49324000 -41.0712 44.5426 -21.9579 44.5426 15.2562 -18.3468 -21.9579 -18.3468 -22.7161 GPRESSAVG: 49324000 -39.4291 43.75 -21.9624 42.268 15.3638 -18.683 -21.7283 -18.9534 -21.3263 TIMING: 49324000 CPU: 103148, 0.00977064/step Wall: 103148, 0.00977064/step, 1.83471 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49324000 1905.7912 10392.0470 6925.3311 82.5201 -81394.5546 489.1659 0.0000 0.0000 24429.3716 -37170.3278 310.4516 -61599.6994 -36984.9676 310.5054 -298.7015 -287.2992 350566.5674 -16.1771 -15.1305 LDB: ============= START OF LOAD BALANCING ============== 103151 LDB: ============== END OF LOAD BALANCING =============== 103151 LDB: =============== DONE WITH MIGRATION ================ 103151 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103152 LDB: Largest compute 2527 load 0.045604 is 13.8% of average load 0.329425 LDB: Average compute 0.012418 is 3.8% of average load 0.329425 LDB: TIME 103152 LOAD: AVG 0.329425 MAX 0.358118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103152 LOAD: AVG 0.329425 MAX 0.358118 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103152 LOAD: AVG 0.329425 MAX 0.348819 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103152 LDB: =============== DONE WITH MIGRATION ================ 103152 Info: useSync: 1 useProxySync: 0 PRESSURE: 49324500 -63.49 206.842 -1.99697 206.842 -163.11 9.78806 -1.99697 9.78806 283.095 GPRESSURE: 49324500 -99.4325 66.6701 75.2713 43.2434 -100.26 -171.671 20.1861 164.028 288.461 PRESSAVG: 49324500 -7.49533 1.42368 -14.027 1.42368 47.1433 -3.17453 -14.027 -3.17453 0.364412 GPRESSAVG: 49324500 -8.03849 2.22303 -16.4968 0.310385 44.7736 -3.75725 -12.0003 -3.38057 0.826552 TIMING: 49324500 CPU: 103153, 0.00974094/step Wall: 103153, 0.00974094/step, 1.82778 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49324500 1922.4441 10583.0802 6875.4615 94.3229 -81736.2931 689.1515 0.0000 0.0000 24350.4750 -37221.3577 309.4490 -61571.8327 -37037.8031 309.6600 18.8318 29.5895 351587.4822 13.3375 12.5206 WRITING COORDINATES TO DCD FILE AT STEP 49325000 WRITING COORDINATES TO RESTART FILE AT STEP 49325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49325000 -62.7685 263.903 -50.9896 263.903 -412.066 -138.711 -50.9896 -138.711 -168.206 GPRESSURE: 49325000 -22.6927 111.371 50.8596 167.789 -239.979 -51.3475 -34.9263 -182.329 -273.183 PRESSAVG: 49325000 -41.7681 40.5273 -17.3314 40.5273 8.08392 17.961 -17.3314 17.961 -4.3742 GPRESSAVG: 49325000 -41.3665 39.3422 -17.2454 40.1031 9.73573 16.8625 -16.9318 17.8156 -5.82716 TIMING: 49325000 CPU: 103158, 0.00974552/step Wall: 103158, 0.00974552/step, 1.82728 hours remaining, 3958.523438 MB of memory 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 1946.6825 10473.3550 6881.8056 98.4943 -81344.0629 587.6271 0.0000 0.0000 24179.7817 -37176.3167 307.2798 -61356.0984 -37003.4667 310.1116 -214.3468 -178.6182 350990.6444 -12.6861 -12.4860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49325000 PRESSURE: 49325500 -187.379 -103.961 -382.022 -103.961 -213.333 307.167 -382.022 307.167 -322.127 GPRESSURE: 49325500 -154.771 -162.175 -403.977 -110.903 -127.882 290.308 -371.417 273.217 -430.81 PRESSAVG: 49325500 -37.7832 9.71379 -4.42832 9.71379 12.2738 2.17039 -4.42832 2.17039 23.7891 GPRESSAVG: 49325500 -39.4264 8.85042 -3.41536 9.51472 11.6141 1.99089 -5.72458 1.38021 23.8191 TIMING: 49325500 CPU: 103163, 0.0096905/step Wall: 103163, 0.0096905/step, 1.81562 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49325500 1910.8905 10515.2756 6876.7151 87.2711 -81561.3622 676.1858 0.0000 0.0000 24153.3835 -37341.6407 306.9443 -61495.0242 -37168.3948 309.5598 -240.9462 -237.8209 351797.2151 -0.5734 -1.3311 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 132 load 0.043798 is 13.3% of average load 0.330200 LDB: Average compute 0.012433 is 3.8% of average load 0.330200 LDB: TIME 103167 LOAD: AVG 0.3302 MAX 0.360339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103167 LOAD: AVG 0.3302 MAX 0.360339 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103167 LOAD: AVG 0.3302 MAX 0.348377 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103167 LDB: =============== DONE WITH MIGRATION ================ 103167 Info: useSync: 1 useProxySync: 0 PRESSURE: 49326000 -136.021 -210.913 -82.8863 -210.913 776.261 81.5618 -82.8863 81.5618 -371.325 GPRESSURE: 49326000 -108.765 -133.901 -55.9073 -266.03 644.516 19.6934 21.1171 -35.7396 -282.074 PRESSAVG: 49326000 -30.8474 13.7607 -21.8116 13.7607 13.8668 22.0477 -21.8116 22.0477 5.12475 GPRESSAVG: 49326000 -31.4226 15.2466 -24.2024 13.7301 15.4443 22.4956 -21.1571 23.5825 6.15879 TIMING: 49326000 CPU: 103167, 0.00971943/step Wall: 103167, 0.00971943/step, 1.81969 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49326000 1905.6387 10301.1951 6825.3957 89.5737 -81579.4427 758.3401 0.0000 0.0000 24541.5819 -37157.7176 311.8776 -61699.2995 -36976.3404 309.8676 89.6385 84.5592 348469.3986 -3.9519 -3.2732 PRESSURE: 49326500 232.951 411.802 -10.1279 411.802 -105.077 -89.054 -10.1279 -89.054 795.728 GPRESSURE: 49326500 304.071 280.143 49.6003 445.649 -39.1121 24.2731 -48.6864 -7.66158 746.979 PRESSAVG: 49326500 -46.7045 21.9988 -15.8875 21.9988 38.501 38.7631 -15.8875 38.7631 -23.435 GPRESSAVG: 49326500 -46.3121 23.9508 -13.9644 22.5643 39.4921 39.0262 -14.3091 37.2595 -23.3614 TIMING: 49326500 CPU: 103172, 0.00970183/step Wall: 103172, 0.00970183/step, 1.81505 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49326500 1824.3106 10445.0336 6815.8998 83.0123 -81367.1258 653.0023 0.0000 0.0000 24430.0678 -37115.7994 310.4605 -61545.8673 -36948.0140 310.2780 307.8675 337.3124 348552.2212 -10.5462 -10.0605 PRESSURE: 49327000 186.722 206.389 334.188 206.389 -0.355685 88.4251 334.188 88.4251 -374.339 GPRESSURE: 49327000 172.125 250.925 237.837 235.1 39.9927 120.051 279.729 110.43 -350.471 PRESSAVG: 49327000 -43.4519 -18.8203 1.74771 -18.8203 74.7841 32.6823 1.74771 32.6823 -3.90104 GPRESSAVG: 49327000 -45.3076 -18.2282 4.55675 -18.9977 75.2193 33.2821 -0.330856 34.9417 -2.88662 TIMING: 49327000 CPU: 103177, 0.0097295/step Wall: 103177, 0.0097295/step, 1.81888 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49327000 1959.6794 10455.9110 6812.3335 85.5283 -81723.4547 863.6940 0.0000 0.0000 24480.8364 -37065.4721 311.1057 -61546.3085 -36885.1651 310.4452 -62.6577 -46.1178 351324.0539 9.1437 9.0084 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 ============== 103183 LDB: Largest compute 2638 load 0.041656 is 12.7% of average load 0.329216 LDB: Average compute 0.012410 is 3.8% of average load 0.329216 LDB: TIME 103183 LOAD: AVG 0.329216 MAX 0.354018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103183 LOAD: AVG 0.329216 MAX 0.354018 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103183 LOAD: AVG 0.329216 MAX 0.348508 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103183 LDB: =============== DONE WITH MIGRATION ================ 103183 Info: useSync: 1 useProxySync: 0 PRESSURE: 49327500 -540.205 69.3321 98.3636 69.3321 49.0731 5.14897 98.3636 5.14897 910.826 GPRESSURE: 49327500 -441.092 2.98584 87.7792 -184.608 15.8599 -2.15183 -5.41169 -56.9026 888.166 PRESSAVG: 49327500 -64.589 -26.9706 -44.8585 -26.9706 68.3428 12.4672 -44.8585 12.4672 -1.15399 GPRESSAVG: 49327500 -65.881 -28.0513 -45.3028 -25.2363 67.4487 11.7306 -44.9538 14.2116 -0.686725 TIMING: 49327500 CPU: 103182, 0.00974568/step Wall: 103182, 0.00974568/step, 1.82055 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49327500 1911.4030 10517.8666 6835.6714 92.6792 -81669.1388 789.9148 0.0000 0.0000 24311.2376 -37210.3662 308.9504 -61521.6038 -37034.5647 310.1752 139.8981 154.3114 351481.4271 0.8666 0.2937 PRESSURE: 49328000 -131.867 -127.532 -56.6994 -127.532 90.1685 -146.633 -56.6994 -146.633 -293.713 GPRESSURE: 49328000 -3.56756 -64.6387 -183.341 -112.079 74.7476 -248.467 -57.7107 41.429 -328.206 PRESSAVG: 49328000 -2.71959 -12.0957 -55.1013 -12.0957 -14.012 -39.8545 -55.1013 -39.8545 10.371 GPRESSAVG: 49328000 -1.65487 -11.8849 -56.0354 -13.6268 -16.0618 -39.5699 -55.0431 -40.2916 8.93477 TIMING: 49328000 CPU: 103187, 0.00975148/step Wall: 103187, 0.00975148/step, 1.82028 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49328000 1928.6914 10348.0858 6866.4519 79.4138 -81318.6791 687.0416 0.0000 0.0000 24358.8945 -37050.1001 309.5560 -61408.9946 -36869.6754 310.0799 -111.8039 -85.6755 349888.3057 -2.1202 -2.9273 PRESSURE: 49328500 -248.225 157.603 242.46 157.603 -143.737 140.21 242.46 140.21 -647.216 GPRESSURE: 49328500 -367.676 58.8005 135.347 96.8999 -54.8472 134.156 358.527 48.2426 -547.911 PRESSAVG: 49328500 43.3355 -12.1319 -51.228 -12.1319 -1.77867 -0.077338 -51.228 -0.0773379 26.8314 GPRESSAVG: 49328500 42.2575 -9.96334 -52.3167 -10.614 -1.93684 -0.256338 -51.9362 -0.575624 26.6195 TIMING: 49328500 CPU: 103192, 0.0097092/step Wall: 103192, 0.0097092/step, 1.81104 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49328500 1947.8095 10447.6175 6788.9694 82.3036 -81547.3417 709.7759 0.0000 0.0000 24303.2577 -37267.6080 308.8490 -61570.8658 -37093.1364 309.9807 -346.3925 -323.4779 350399.4619 22.7961 22.3134 LDB: ============= START OF LOAD BALANCING ============== 103198 LDB: ============== END OF LOAD BALANCING =============== 103198 LDB: =============== DONE WITH MIGRATION ================ 103198 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103198 LDB: Largest compute 2514 load 0.043771 is 13.2% of average load 0.331348 LDB: Average compute 0.012482 is 3.8% of average load 0.331348 LDB: TIME 103198 LOAD: AVG 0.331348 MAX 0.356678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103198 LOAD: AVG 0.331348 MAX 0.356678 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103198 LOAD: AVG 0.331348 MAX 0.350972 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103198 LDB: =============== DONE WITH MIGRATION ================ 103198 Info: useSync: 1 useProxySync: 0 PRESSURE: 49329000 359.381 200.335 -91.2251 200.335 273.043 -4.60982 -91.2251 -4.60982 685.215 GPRESSURE: 49329000 409.807 120.934 -249.66 214.195 355.359 176.413 53.2656 91.5175 608.686 PRESSAVG: 49329000 22.2209 -16.8591 5.33775 -16.8591 68.8309 69.0287 5.33775 69.0287 4.97752 GPRESSAVG: 49329000 22.91 -16.5427 4.85813 -17.8165 68.916 70.0753 3.88484 71.4106 3.36431 TIMING: 49329000 CPU: 103197, 0.00980494/step Wall: 103197, 0.00980494/step, 1.82753 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49329000 1885.4403 10425.2747 6886.5288 94.5295 -81547.0592 754.6937 0.0000 0.0000 24341.4362 -37159.1559 309.3341 -61500.5921 -36984.9031 309.7106 439.2131 457.9508 349620.6483 32.0098 31.7301 PRESSURE: 49329500 -18.094 68.0001 447.699 68.0001 -968.234 -22.1985 447.699 -22.1985 -885.017 GPRESSURE: 49329500 -117.318 264.705 292.044 137.314 -783.92 -20.0709 309.299 -36.0848 -892.305 PRESSAVG: 49329500 -25.1414 -20.9763 50.8349 -20.9763 15.6132 -25.0849 50.8349 -25.0849 -32.6525 GPRESSAVG: 49329500 -26.246 -20.0737 49.5596 -21.3048 17.1379 -25.1859 51.4529 -24.8831 -32.4079 TIMING: 49329500 CPU: 103202, 0.00970431/step Wall: 103202, 0.00970431/step, 1.80743 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49329500 1897.1862 10398.9869 6852.3542 96.7098 -81560.1216 676.3638 0.0000 0.0000 24440.0761 -37198.4445 310.5877 -61638.5207 -37019.2454 310.1062 -623.7818 -597.8475 351645.8355 -14.0602 -13.8387 WRITING COORDINATES TO DCD FILE AT STEP 49330000 WRITING COORDINATES TO RESTART FILE AT STEP 49330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49330000 -63.1236 14.0846 32.8767 14.0846 -338.484 -54.1094 32.8767 -54.1094 -71.2776 GPRESSURE: 49330000 -174.63 125.056 67.9934 -153.297 -193.881 -116.764 -10.0603 -94.7971 -28.3772 PRESSAVG: 49330000 -33.9331 -87.9053 30.5319 -87.9053 17.561 -25.186 30.5319 -25.186 18.5214 GPRESSAVG: 49330000 -33.4019 -87.8701 30.8838 -87.6026 19.0759 -26.1873 28.6378 -24.6876 17.3603 TIMING: 49330000 CPU: 103206, 0.00974638/step Wall: 103206, 0.00974639/step, 1.81391 hours remaining, 3958.523438 MB of memory 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 1892.1371 10375.5006 6815.0891 97.4690 -81294.9294 585.4082 0.0000 0.0000 24436.0506 -37093.2748 310.5365 -61529.3255 -36909.5830 310.4232 -157.6285 -132.2960 350545.9579 0.7164 1.0114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49330000 PRESSURE: 49330500 455.096 -190.028 24.9466 -190.028 612.281 -97.2845 24.9466 -97.2845 72.7583 GPRESSURE: 49330500 445.977 -379.366 -71.1868 -318.317 645.433 -213.218 178.153 10.5584 91.007 PRESSAVG: 49330500 -12.0872 -62.2188 -24.519 -62.2188 14.1567 0.395601 -24.519 0.395601 25.4708 GPRESSAVG: 49330500 -11.9013 -61.9512 -26.5254 -62.5105 14.3341 -2.1182 -23.0461 2.00276 25.7884 TIMING: 49330500 CPU: 103211, 0.00969189/step Wall: 103211, 0.00969189/step, 1.80242 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49330500 1962.5998 10407.5875 6827.8213 96.0226 -81741.1529 916.0574 0.0000 0.0000 24357.1156 -37173.9489 309.5334 -61531.0644 -36991.3374 308.9767 380.0452 394.1389 349308.5419 9.1801 9.4071 LDB: ============= START OF LOAD BALANCING ============== 103213 LDB: ============== END OF LOAD BALANCING =============== 103213 LDB: =============== DONE WITH MIGRATION ================ 103213 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103214 LDB: Largest compute 2632 load 0.045709 is 13.8% of average load 0.331181 LDB: Average compute 0.012461 is 3.8% of average load 0.331181 LDB: TIME 103214 LOAD: AVG 0.331181 MAX 0.370002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103214 LOAD: AVG 0.331181 MAX 0.370002 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103214 LOAD: AVG 0.331181 MAX 0.350872 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103214 LDB: =============== DONE WITH MIGRATION ================ 103214 Info: useSync: 1 useProxySync: 0 PRESSURE: 49331000 -276.562 -193.669 165.769 -193.669 -214.118 47.0516 165.769 47.0516 -224.619 GPRESSURE: 49331000 -133.539 -237.865 52.8712 -148.357 -326.632 53.998 157.621 21.1158 -204.396 PRESSAVG: 49331000 19.0615 -26.0512 39.0543 -26.0512 -11.1176 32.9928 39.0543 32.9928 11.0784 GPRESSAVG: 49331000 17.2289 -25.8555 39.8885 -25.8169 -11.5897 34.4026 37.714 32.2822 12.394 TIMING: 49331000 CPU: 103216, 0.00978839/step Wall: 103216, 0.00978839/step, 1.81901 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49331000 1896.6750 10407.3812 6845.0609 90.9801 -81140.7379 378.7124 0.0000 0.0000 24515.6211 -37006.3072 311.5477 -61521.9283 -36829.4291 309.8832 -238.4333 -221.5224 352376.4165 6.3407 6.0111 PRESSURE: 49331500 -486.123 53.1959 -135.482 53.1959 -152.671 241.731 -135.482 241.731 -156.298 GPRESSURE: 49331500 -472.557 -13.5966 -61.4167 136.209 -42.5223 187.828 -136.389 186.875 -305.298 PRESSAVG: 49331500 -3.37983 7.27128 16.1473 7.27128 36.6863 9.64349 16.1473 9.64349 9.2707 GPRESSAVG: 49331500 -3.09076 5.51593 14.7907 7.48381 38.1014 9.05506 17.0128 9.51112 10.9699 TIMING: 49331500 CPU: 103221, 0.00973984/step Wall: 103221, 0.00973984/step, 1.80863 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49331500 1910.8910 10492.5652 6787.9823 97.1464 -81369.6741 597.8347 0.0000 0.0000 24427.2607 -37055.9938 310.4248 -61483.2545 -36874.8070 311.3757 -265.0310 -273.4592 350701.3151 14.1924 15.3268 PRESSURE: 49332000 130.369 -376.451 259.595 -376.451 -433.347 114.8 259.595 114.8 333.397 GPRESSURE: 49332000 333.428 -181.125 70.1599 -498.993 -381.822 128.51 223.97 131.527 197.383 PRESSAVG: 49332000 -3.7247 -82.55 -15.3146 -82.55 -1.99348 2.21738 -15.3146 2.21738 7.45357 GPRESSAVG: 49332000 -0.952245 -82.0749 -15.5846 -82.177 -0.774056 0.711068 -14.8534 1.73103 6.19539 TIMING: 49332000 CPU: 103226, 0.00972663/step Wall: 103226, 0.00972663/step, 1.80483 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49332000 1915.9943 10342.8053 6837.9467 96.7922 -81499.1673 568.7035 0.0000 0.0000 24454.8590 -37282.0663 310.7755 -61736.9254 -37105.1663 310.5230 10.1396 49.6629 351161.0837 0.5785 1.4897 LDB: ============= START OF LOAD BALANCING ============== 103229 LDB: ============== END OF LOAD BALANCING =============== 103229 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103229 LDB: ============= START OF LOAD BALANCING ============== 103229 LDB: Largest compute 139 load 0.044590 is 13.5% of average load 0.329592 LDB: Average compute 0.012431 is 3.8% of average load 0.329592 LDB: TIME 103229 LOAD: AVG 0.329592 MAX 0.377721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103229 LOAD: AVG 0.329592 MAX 0.377721 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103229 LOAD: AVG 0.329592 MAX 0.348337 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103229 LDB: =============== DONE WITH MIGRATION ================ 103229 Info: useSync: 1 useProxySync: 0 PRESSURE: 49332500 -9.27489 -274.976 -135.012 -274.976 -490.836 250.247 -135.012 250.247 -264.449 GPRESSURE: 49332500 2.52144 -265.157 -112.021 -321.06 -502.382 304.919 -288.003 390.27 -234.15 PRESSAVG: 49332500 10.7104 -52.7248 46.8535 -52.7248 -39.636 -14.6727 46.8535 -14.6727 -6.50649 GPRESSAVG: 49332500 10.7727 -52.0388 47.9929 -53.9843 -37.5199 -15.0186 47.1361 -15.6924 -6.49396 TIMING: 49332500 CPU: 103231, 0.0097373/step Wall: 103231, 0.0097373/step, 1.80546 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49332500 1884.5650 10582.0692 6937.2868 83.5568 -81630.2425 647.7004 0.0000 0.0000 24424.5676 -37070.4967 310.3906 -61495.0643 -36900.6210 309.4128 -254.8530 -244.6700 351105.6525 -11.8107 -11.0804 PRESSURE: 49333000 -135.498 291.55 15.5749 291.55 -1.51291 145.893 15.5749 145.893 121.469 GPRESSURE: 49333000 -4.81289 153.361 32.6322 176.714 -13.0641 200.236 209.218 271.919 47.0531 PRESSAVG: 49333000 59.2326 -56.2663 54.2546 -56.2663 -35.3986 34.6807 54.2546 34.6807 24.1222 GPRESSAVG: 49333000 59.7416 -54.8116 56.4391 -55.835 -34.504 35.0198 53.3565 34.6757 24.0518 TIMING: 49333000 CPU: 103236, 0.00975457/step Wall: 103236, 0.00975457/step, 1.80731 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49333000 1890.5734 10476.1370 6870.8577 96.9238 -81525.5862 591.3597 0.0000 0.0000 24432.3192 -37167.4154 310.4891 -61599.7346 -36991.8367 311.4228 -5.1806 9.7254 350462.7659 15.9854 16.4298 PRESSURE: 49333500 22.7622 26.4621 37.7107 26.4621 -64.0204 128.931 37.7107 128.931 -224.108 GPRESSURE: 49333500 36.0587 -9.04621 16.8175 219.037 88.5259 125.511 -3.69708 -18.983 -348.543 PRESSAVG: 49333500 -22.6882 -6.03184 -21.5433 -6.03184 2.63767 18.2091 -21.5433 18.2091 8.22573 GPRESSAVG: 49333500 -23.3587 -6.58991 -24.0662 -4.57433 5.4976 19.633 -21.3384 17.5128 7.64121 TIMING: 49333500 CPU: 103240, 0.00970322/step Wall: 103240, 0.00970322/step, 1.79644 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49333500 1913.2806 10571.0098 6837.3474 80.5586 -81571.9719 574.1597 0.0000 0.0000 24267.8647 -37327.7511 308.3992 -61595.6158 -37152.0754 310.0386 -88.4554 -74.6529 350914.2312 -3.9416 -3.4066 LDB: ============= START OF LOAD BALANCING ============== 103245 LDB: ============== END OF LOAD BALANCING =============== 103245 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103245 LDB: ============= START OF LOAD BALANCING ============== 103245 LDB: Largest compute 2636 load 0.045239 is 13.7% of average load 0.331031 LDB: Average compute 0.012469 is 3.8% of average load 0.331031 LDB: TIME 103245 LOAD: AVG 0.331031 MAX 0.355086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103245 LOAD: AVG 0.331031 MAX 0.355086 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103245 LOAD: AVG 0.331031 MAX 0.349512 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103245 LDB: =============== DONE WITH MIGRATION ================ 103245 Info: useSync: 1 useProxySync: 0 PRESSURE: 49334000 454.709 422.183 33.9479 422.183 -602.262 -454.954 33.9479 -454.954 -260.665 GPRESSURE: 49334000 365.679 328.723 -24.7885 516.207 -542.924 -439.55 27.4269 -165.572 -186.05 PRESSAVG: 49334000 9.42283 -0.944034 -21.9615 -0.944034 12.7744 21.6638 -21.9615 21.6638 17.9857 GPRESSAVG: 49334000 9.56607 -1.33335 -21.1924 0.46817 11.3784 23.2746 -22.7771 22.8255 18.4922 TIMING: 49334000 CPU: 103245, 0.00973142/step Wall: 103245, 0.00973142/step, 1.80031 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49334000 1899.4676 10490.1878 6881.6029 94.0964 -81432.1531 552.2804 0.0000 0.0000 24383.7698 -37130.7482 309.8721 -61514.5181 -36950.5203 310.3871 -136.0725 -121.0985 351044.4476 13.3943 13.1456 PRESSURE: 49334500 425.03 -207.934 202.101 -207.934 214.688 169.119 202.101 169.119 -299.128 GPRESSURE: 49334500 610.31 -79.4715 303.018 -223.868 46.9108 -3.09471 108.53 292.599 -197.895 PRESSAVG: 49334500 -27.9072 -11.8723 -57.8153 -11.8723 -36.8073 7.44016 -57.8153 7.44016 -6.1948 GPRESSAVG: 49334500 -28.2326 -13.3514 -58.2662 -13.3471 -34.6798 5.9776 -56.7731 6.03944 -4.14423 TIMING: 49334500 CPU: 103250, 0.00969623/step Wall: 103250, 0.00969623/step, 1.79246 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49334500 1889.0954 10413.1335 6849.6453 95.0542 -81681.9529 782.9942 0.0000 0.0000 24476.3297 -37175.7007 311.0484 -61652.0303 -36981.3721 309.8176 113.5302 153.1088 349925.6980 -23.6364 -22.3522 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 725.265 1.27845 117.639 1.27845 292.388 -105.934 117.639 -105.934 195.329 GPRESSURE: 49335000 636.583 153.426 149.539 114.612 340.733 -272.933 130.467 -21.0164 326.863 PRESSAVG: 49335000 16.1388 -27.9919 -5.63274 -27.9919 -37.1918 -14.3574 -5.63274 -14.3574 -33.9053 GPRESSAVG: 49335000 15.7736 -27.99 -4.62749 -27.6917 -37.6366 -13.5293 -6.43451 -16.5232 -35.591 TIMING: 49335000 CPU: 103255, 0.00974663/step Wall: 103255, 0.00974663/step, 1.80042 hours remaining, 3958.523438 MB of memory 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 1918.0472 10468.6491 6820.8842 104.1304 -81374.6015 577.1102 0.0000 0.0000 24271.8170 -37213.9633 308.4494 -61485.7803 -37039.0302 310.8153 404.3272 434.7264 350187.1408 -18.3195 -19.1513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49335000 LDB: ============= START OF LOAD BALANCING ============== 103260 LDB: ============== END OF LOAD BALANCING =============== 103260 LDB: =============== DONE WITH MIGRATION ================ 103260 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103261 LDB: Largest compute 2514 load 0.043382 is 13.2% of average load 0.327745 LDB: Average compute 0.012419 is 3.8% of average load 0.327745 LDB: TIME 103261 LOAD: AVG 0.327745 MAX 0.364934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103261 LOAD: AVG 0.327745 MAX 0.364934 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103261 LOAD: AVG 0.327745 MAX 0.347125 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103261 LDB: =============== DONE WITH MIGRATION ================ 103261 Info: useSync: 1 useProxySync: 0 PRESSURE: 49335500 -87.2054 171.575 -90.1716 171.575 -339.948 -156.845 -90.1716 -156.845 -222.791 GPRESSURE: 49335500 -170.477 -14.6355 -51.9902 163.181 -276.084 -154.589 -51.8426 -350.394 -81.3083 PRESSAVG: 49335500 76.9071 -8.8909 -46.4227 -8.8909 -91.8094 -22.1731 -46.4227 -22.1731 0.329659 GPRESSAVG: 49335500 76.7502 -8.83047 -45.2433 -9.86322 -91.6975 -22.922 -45.5572 -23.1366 0.174918 TIMING: 49335500 CPU: 103260, 0.00965482/step Wall: 103260, 0.00965482/step, 1.78212 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49335500 1899.5917 10368.7286 6848.3026 86.7359 -81370.9406 734.5107 0.0000 0.0000 24504.6043 -36928.4668 311.4077 -61433.0711 -36747.2671 311.0324 -216.6483 -175.9564 352238.7289 -4.8576 -4.9241 PRESSURE: 49336000 -24.2224 -529.142 186.672 -529.142 -650.398 177.614 186.672 177.614 53.8162 GPRESSURE: 49336000 -10.2081 -578.156 62.4105 -455.248 -689.136 114.316 365.627 329.436 189.485 PRESSAVG: 49336000 78.5198 -25.9046 -5.93822 -25.9046 -109.182 16.7701 -5.93822 16.7701 -6.5641 GPRESSAVG: 49336000 78.2714 -26.173 -6.75912 -24.1063 -108.228 16.5696 -6.55973 16.1001 -7.18819 TIMING: 49336000 CPU: 103265, 0.00965142/step Wall: 103265, 0.00965142/step, 1.78015 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49336000 1894.1541 10570.0197 6835.3211 88.0178 -81338.5017 707.1814 0.0000 0.0000 24410.7593 -36833.0485 310.2151 -61243.8077 -36654.7053 310.3800 -206.9348 -169.9529 351876.0948 -12.4087 -12.3817 PRESSURE: 49336500 -55.2274 -44.8974 24.2842 -44.8974 631.95 -139.972 24.2842 -139.972 -151.666 GPRESSURE: 49336500 46.1661 -1.34165 -16.8463 -178.603 592.051 -239.811 -80.7284 -40.8437 -106.646 PRESSAVG: 49336500 25.0796 -74.8139 -113.058 -74.8139 -37.1793 48.9402 -113.058 48.9402 11.5557 GPRESSAVG: 49336500 26.3501 -74.0143 -111.197 -77.7627 -38.6779 48.2422 -113.384 47.7784 10.4562 TIMING: 49336500 CPU: 103270, 0.00968509/step Wall: 103270, 0.00968509/step, 1.78502 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49336500 1901.3793 10472.0283 6869.5518 73.1192 -81627.2712 785.7840 0.0000 0.0000 24483.8987 -37041.5100 311.1446 -61525.4087 -36861.3141 311.0322 141.6855 177.1905 351947.6179 -0.1813 -0.6239 LDB: ============= START OF LOAD BALANCING ============== 103276 LDB: ============== END OF LOAD BALANCING =============== 103276 LDB: =============== DONE WITH MIGRATION ================ 103276 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103276 LDB: Largest compute 2636 load 0.044115 is 13.4% of average load 0.328910 LDB: Average compute 0.012398 is 3.8% of average load 0.328910 LDB: TIME 103276 LOAD: AVG 0.32891 MAX 0.352517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103276 LOAD: AVG 0.32891 MAX 0.352517 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103276 LOAD: AVG 0.32891 MAX 0.347991 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103276 LDB: =============== DONE WITH MIGRATION ================ 103276 Info: useSync: 1 useProxySync: 0 PRESSURE: 49337000 319.607 -11.7779 221.666 -11.7779 -384.131 98.6918 221.666 98.6918 648.135 GPRESSURE: 49337000 388.494 -171.691 352.901 -107.052 -372.758 140.755 258.232 213.987 602.813 PRESSAVG: 49337000 7.60296 -11.1368 6.58718 -11.1368 -22.1967 35.9399 6.58718 35.9399 13.3977 GPRESSAVG: 49337000 9.14536 -12.108 4.18793 -9.83442 -21.6491 36.8994 6.93742 35.4797 13.6867 TIMING: 49337000 CPU: 103274, 0.00967666/step Wall: 103274, 0.00967666/step, 1.78212 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49337000 1889.8543 10389.9597 6884.1768 92.7975 -81407.8741 594.7431 0.0000 0.0000 24444.3041 -37112.0385 310.6414 -61556.3427 -36925.7894 310.2982 194.5372 206.1831 351970.2086 -0.3987 0.3943 PRESSURE: 49337500 78.9711 464.871 -5.62579 464.871 129.349 -335.899 -5.62579 -335.899 -326.209 GPRESSURE: 49337500 114.742 290.617 -13.0174 377.117 -30.4934 -199.827 -21.6674 -247.823 -185.322 PRESSAVG: 49337500 47.7692 -22.5573 -23.145 -22.5573 -76.3099 31.4046 -23.145 31.4046 -11.3475 GPRESSAVG: 49337500 50.0539 -23.2798 -22.4465 -24.1298 -76.6703 30.7519 -23.6063 30.6721 -9.98994 TIMING: 49337500 CPU: 103279, 0.00969571/step Wall: 103279, 0.00969571/step, 1.78428 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49337500 1910.4986 10457.4366 6827.5512 102.5903 -81365.5214 765.4826 0.0000 0.0000 24416.3162 -36885.6460 310.2857 -61301.9621 -36713.5059 310.2656 -39.2962 -33.6911 351307.2508 -13.2961 -12.2021 PRESSURE: 49338000 294.412 239.77 152.14 239.77 -407.61 165.518 152.14 165.518 273.092 GPRESSURE: 49338000 332.897 244.634 89.9628 291.612 -281.779 247.64 251.798 42.5501 173.895 PRESSAVG: 49338000 32.2209 -12.769 22.4496 -12.769 14.7038 -30.5588 22.4496 -30.5588 7.13443 GPRESSAVG: 49338000 31.5013 -13.5737 22.4632 -12.0358 16.5736 -30.389 24.0765 -28.5035 7.3037 TIMING: 49338000 CPU: 103284, 0.00967703/step Wall: 103284, 0.00967703/step, 1.7795 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49338000 1935.1011 10486.6915 6913.8507 93.7805 -81337.6397 755.3109 0.0000 0.0000 24462.9650 -36689.9400 310.8785 -61152.9050 -36499.9506 311.6146 53.2978 75.0040 351204.4802 18.0197 18.4595 PRESSURE: 49338500 -235.269 -188.411 8.36447 -188.411 -582.961 208.834 8.36447 208.834 29.2445 GPRESSURE: 49338500 -325.494 -237.348 -106.622 -154.904 -380.555 169.582 131.27 211.584 -48.6426 PRESSAVG: 49338500 6.8999 -14.1513 38.244 -14.1513 -9.36394 -10.6117 38.244 -10.6117 -7.80709 GPRESSAVG: 49338500 7.73111 -12.2762 36.5445 -14.4105 -7.14949 -11.2573 39.8735 -12.3379 -9.19945 TIMING: 49338500 CPU: 103289, 0.00968574/step Wall: 103289, 0.00968574/step, 1.77975 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49338500 1989.4523 10397.3481 6851.9337 102.4243 -80690.9841 160.7848 0.0000 0.0000 24325.3656 -36863.6754 309.1299 -61189.0409 -36690.6099 311.5509 -262.9952 -251.5639 352481.6747 -3.4237 -2.8726 LDB: ============= START OF LOAD BALANCING ============== 103291 LDB: ============== END OF LOAD BALANCING =============== 103291 LDB: =============== DONE WITH MIGRATION ================ 103291 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103292 LDB: Largest compute 142 load 0.044269 is 13.4% of average load 0.331058 LDB: Average compute 0.012407 is 3.7% of average load 0.331058 LDB: TIME 103292 LOAD: AVG 0.331058 MAX 0.356601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103292 LOAD: AVG 0.331058 MAX 0.356601 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103292 LOAD: AVG 0.331058 MAX 0.350722 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103292 LDB: =============== DONE WITH MIGRATION ================ 103292 Info: useSync: 1 useProxySync: 0 PRESSURE: 49339000 454.882 38.7344 41.7926 38.7344 411.733 501.755 41.7926 501.755 558.635 GPRESSURE: 49339000 433.342 96.7377 119.151 -37.104 448.777 583.617 126.098 328.488 611.071 PRESSAVG: 49339000 62.3166 -19.0575 27.8164 -19.0575 23.5266 40.3839 27.8164 40.3839 -17.4446 GPRESSAVG: 49339000 59.5393 -21.1319 29.0642 -19.3569 23.4503 42.5354 24.8151 40.932 -16.553 TIMING: 49339000 CPU: 103294, 0.00972948/step Wall: 103294, 0.00972948/step, 1.78644 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49339000 1862.0731 10297.6695 6902.7249 86.0471 -81469.2717 838.9601 0.0000 0.0000 24396.4453 -37085.3516 310.0332 -61481.7969 -36903.4562 310.3243 475.0832 497.7297 350016.1330 22.7995 22.1455 PRESSURE: 49339500 198.066 108.944 -185.546 108.944 298.696 346.905 -185.546 346.905 656.972 GPRESSURE: 49339500 247.262 138.73 -45.5625 -37.899 237.319 337.21 -94.6119 383.391 654.961 PRESSAVG: 49339500 -6.17244 -5.67118 19.6306 -5.67118 -19.7348 13.9695 19.6306 13.9695 10.6203 GPRESSAVG: 49339500 -6.69993 -2.70769 20.8914 -3.90457 -20.8064 14.8682 20.6604 12.4431 8.52425 TIMING: 49339500 CPU: 103299, 0.00971265/step Wall: 103299, 0.00971265/step, 1.782 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49339500 1824.7062 10384.4018 6966.8024 98.8832 -81210.7254 720.3845 0.0000 0.0000 24537.2486 -36678.2987 311.8225 -61215.5473 -36500.5162 310.4350 384.5781 379.8473 349501.5753 -5.0956 -6.3274 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 -934.956 295.01 -106.773 295.01 -858.156 -78.5449 -106.773 -78.5449 -710.41 GPRESSURE: 49340000 -912.267 219.622 -54.9826 399.055 -839.444 -144.873 -157.755 259.662 -671.007 PRESSAVG: 49340000 -13.1076 46.7094 11.8069 46.7094 44.7334 -29.1527 11.8069 -29.1527 5.35677 GPRESSAVG: 49340000 -11.7232 44.618 12.2526 46.9951 45.3814 -29.7019 12.0576 -29.7981 6.67623 TIMING: 49340000 CPU: 103304, 0.00973026/step Wall: 103304, 0.00973026/step, 1.78388 hours remaining, 3958.523438 MB of memory 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 1881.5930 10456.4078 6937.4124 93.4544 -81041.4466 388.2465 0.0000 0.0000 24708.5537 -36575.7787 313.9995 -61284.3324 -36397.7126 311.6727 -834.5074 -807.5727 352315.7552 12.3275 13.4448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49340000 LDB: ============= START OF LOAD BALANCING ============== 103307 LDB: ============== END OF LOAD BALANCING =============== 103307 LDB: =============== DONE WITH MIGRATION ================ 103307 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103307 LDB: Largest compute 95 load 0.043788 is 13.3% of average load 0.330355 LDB: Average compute 0.012445 is 3.8% of average load 0.330355 LDB: TIME 103307 LOAD: AVG 0.330355 MAX 0.362318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103307 LOAD: AVG 0.330355 MAX 0.362318 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103307 LOAD: AVG 0.330355 MAX 0.34992 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103307 LDB: =============== DONE WITH MIGRATION ================ 103307 Info: useSync: 1 useProxySync: 0 PRESSURE: 49340500 -275.475 -160.991 -455.353 -160.991 -165.947 -51.1173 -455.353 -51.1173 350.249 GPRESSURE: 49340500 -88.4572 29.1589 -323.573 -246.919 -148.725 -2.30702 -343.534 22.0578 227.104 PRESSAVG: 49340500 -38.2716 -0.441176 25.7018 -0.441176 3.55653 -58.6301 25.7018 -58.6301 23.1955 GPRESSAVG: 49340500 -37.4763 -2.06789 26.0729 -0.64915 4.30614 -59.0984 25.2756 -59.5694 23.7046 TIMING: 49340500 CPU: 103308, 0.00976836/step Wall: 103308, 0.00976836/step, 1.78951 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49340500 1967.6895 10330.1709 6953.4575 99.6530 -81245.6453 519.0225 0.0000 0.0000 24351.1903 -37024.4617 309.4581 -61375.6520 -36847.5911 311.8435 -30.3910 -3.3595 349571.7151 -3.8399 -3.1552 PRESSURE: 49341000 190.054 106.359 173.674 106.359 393.311 361.956 173.674 361.956 -176.788 GPRESSURE: 49341000 28.9418 234.09 117.893 -33.5338 567.498 310.833 107.509 388.483 -128.918 PRESSAVG: 49341000 -12.2538 56.4821 66.6562 56.4821 -5.48961 27.9852 66.6562 27.9852 11.1679 GPRESSAVG: 49341000 -12.9285 58.5639 66.0054 56.4006 -5.29595 27.8456 63.7032 28.8302 10.6175 TIMING: 49341000 CPU: 103313, 0.00976072/step Wall: 103313, 0.00976072/step, 1.78675 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49341000 1847.5908 10356.4986 6910.6040 90.3098 -81198.0187 642.1482 0.0000 0.0000 24312.8422 -37038.0251 308.9708 -61350.8673 -36871.1488 310.2846 135.5256 155.8406 350604.6650 -2.1919 -2.5357 PRESSURE: 49341500 -358.169 294.743 -404.172 294.743 -235.603 -115.133 -404.172 -115.133 -260.651 GPRESSURE: 49341500 -332.799 254.604 -546.676 281.748 -217.458 -84.923 -491.692 -119.699 -220.185 PRESSAVG: 49341500 -0.353395 76.0993 8.88562 76.0993 -5.81601 -5.00424 8.88562 -5.00424 -3.01092 GPRESSAVG: 49341500 -0.549426 76.9515 8.55054 75.0056 -6.71578 -4.37567 9.3235 -4.97906 -4.59057 TIMING: 49341500 CPU: 103318, 0.00970438/step Wall: 103318, 0.00970438/step, 1.77509 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49341500 1940.7271 10301.9115 6854.7219 87.0084 -81360.5765 551.2889 0.0000 0.0000 24309.3653 -37315.5535 308.9266 -61624.9188 -37125.5256 309.2674 -284.8078 -256.8138 352494.2369 -3.0601 -3.9519 LDB: ============= START OF LOAD BALANCING ============== 103322 LDB: ============== END OF LOAD BALANCING =============== 103322 LDB: =============== DONE WITH MIGRATION ================ 103322 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103323 LDB: Largest compute 95 load 0.045251 is 13.7% of average load 0.330870 LDB: Average compute 0.012451 is 3.8% of average load 0.330870 LDB: TIME 103323 LOAD: AVG 0.33087 MAX 0.354744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103323 LOAD: AVG 0.33087 MAX 0.354744 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103323 LOAD: AVG 0.33087 MAX 0.35052 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103323 LDB: =============== DONE WITH MIGRATION ================ 103323 Info: useSync: 1 useProxySync: 0 PRESSURE: 49342000 316.376 -164.459 -288.974 -164.459 62.2051 92.8687 -288.974 92.8687 -96.7393 GPRESSURE: 49342000 263.821 -5.12878 -289.559 -324.241 47.3348 155.884 -229.8 -57.7679 -13.671 PRESSAVG: 49342000 -34.0359 12.1044 -20.74 12.1044 -23.0854 -0.568944 -20.74 -0.568944 -0.85049 GPRESSAVG: 49342000 -32.9107 13.8372 -20.909 13.7315 -23.3593 -1.22122 -19.4794 -1.8735 -1.15988 TIMING: 49342000 CPU: 103323, 0.0098044/step Wall: 103323, 0.0098044/step, 1.79203 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49342000 1910.1613 10454.6244 6868.0834 90.7307 -81384.3344 682.5991 0.0000 0.0000 24371.7134 -37006.4222 309.7189 -61378.1355 -36831.2569 309.2699 93.9472 99.1615 351842.2473 -19.3240 -19.1433 PRESSURE: 49342500 -388.521 -346.015 201.784 -346.015 -553.793 -25.9746 201.784 -25.9746 276.716 GPRESSURE: 49342500 -385.953 -328.209 253.052 -210.928 -581.602 96.9005 43.3013 -64.4394 287.622 PRESSAVG: 49342500 39.7145 2.86138 -13.883 2.86138 -17.7414 -37.3281 -13.883 -37.3281 15.3749 GPRESSAVG: 49342500 39.1242 3.22445 -13.5306 3.7296 -16.1651 -37.6821 -16.793 -36.4298 17.2712 TIMING: 49342500 CPU: 103328, 0.00975956/step Wall: 103328, 0.00975956/step, 1.78248 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49342500 1859.0798 10451.8941 6891.4641 96.8276 -81283.4261 413.2324 0.0000 0.0000 24278.6434 -37292.2847 308.5362 -61570.9282 -37120.3210 310.7453 -221.8661 -226.6446 350996.7592 12.4493 13.4101 PRESSURE: 49343000 -1134.12 -73.426 386.642 -73.426 -310.966 387.254 386.642 387.254 -263.51 GPRESSURE: 49343000 -1077.47 -78.4465 305.576 37.8247 -406.006 405.555 435.358 177.117 -208.274 PRESSAVG: 49343000 8.25799 2.20925 -12.6796 2.20925 -49.7838 -26.4078 -12.6796 -26.4078 6.61054 GPRESSAVG: 49343000 9.75431 1.72902 -12.8733 3.31562 -50.8975 -25.605 -10.0959 -27.6699 7.16463 TIMING: 49343000 CPU: 103333, 0.00972002/step Wall: 103333, 0.00972002/step, 1.7739 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49343000 1875.8260 10452.7098 6885.6637 98.3295 -81597.8903 436.9590 0.0000 0.0000 24582.7969 -37265.6055 312.4014 -61848.4024 -37082.8209 309.2997 -569.5311 -563.9151 350577.6678 -11.6384 -11.3262 LDB: ============= START OF LOAD BALANCING ============== 103338 LDB: ============== END OF LOAD BALANCING =============== 103338 LDB: =============== DONE WITH MIGRATION ================ 103338 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103338 LDB: Largest compute 132 load 0.043550 is 13.2% of average load 0.329927 LDB: Average compute 0.012431 is 3.8% of average load 0.329927 LDB: TIME 103338 LOAD: AVG 0.329927 MAX 0.356505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103338 LOAD: AVG 0.329927 MAX 0.356505 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103338 LOAD: AVG 0.329927 MAX 0.349401 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103338 LDB: =============== DONE WITH MIGRATION ================ 103338 Info: useSync: 1 useProxySync: 0 PRESSURE: 49343500 73.2235 -136.929 2.64547 -136.929 442.146 -4.46796 2.64547 -4.46796 -266.994 GPRESSURE: 49343500 10.5322 -71.5005 17.6538 -56.958 337.776 136.28 -86.2165 25.9171 -9.57236 PRESSAVG: 49343500 20.7242 -3.06884 -27.6386 -3.06884 -19.3048 -48.1108 -27.6386 -48.1108 35.7817 GPRESSAVG: 49343500 22.2454 -0.923808 -26.1414 -3.23401 -18.8626 -46.4627 -28.2587 -48.6965 34.6878 TIMING: 49343500 CPU: 103338, 0.00963341/step Wall: 103338, 0.00963341/step, 1.75676 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49343500 1852.1119 10341.6633 6869.3704 88.9704 -81523.2539 660.3613 0.0000 0.0000 24359.8748 -37350.9017 309.5685 -61710.7765 -37168.0573 309.9733 82.7918 112.9121 351317.6648 12.4004 12.6902 PRESSURE: 49344000 40.406 59.2792 21.0132 59.2792 272.3 410.572 21.0132 410.572 14.3132 GPRESSURE: 49344000 28.3998 15.8764 -109.385 -152.869 396.165 636.914 -168.793 44.5303 -0.269442 PRESSAVG: 49344000 -46.3072 -2.04329 -25.5905 -2.04329 -24.423 30.026 -25.5905 30.026 -6.16754 GPRESSAVG: 49344000 -44.6734 -4.0126 -25.7315 -1.70871 -23.9209 29.3286 -25.4698 28.829 -5.37835 TIMING: 49344000 CPU: 103342, 0.00968081/step Wall: 103342, 0.00968081/step, 1.76406 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49344000 1884.3701 10325.5407 6893.8170 86.1155 -81355.9597 578.2630 0.0000 0.0000 24457.5452 -37130.3081 310.8097 -61587.8533 -36947.0995 309.4025 109.0063 141.4319 351681.1599 -25.6326 -24.6575 PRESSURE: 49344500 -433.506 175.323 -40.9569 175.323 -76.6595 -316.185 -40.9569 -316.185 87.4359 GPRESSURE: 49344500 -414.337 176.07 -230.884 -27.672 -188.919 -405.038 -55.1141 -181.134 200.691 PRESSAVG: 49344500 27.8388 -68.2866 12.23 -68.2866 63.4735 18.6723 12.23 18.6723 -19.4399 GPRESSAVG: 49344500 31.3265 -67.3264 11.3595 -68.6728 62.7357 17.457 12.0373 18.5669 -20.3172 TIMING: 49344500 CPU: 103347, 0.00973954/step Wall: 103347, 0.00973954/step, 1.77341 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49344500 1886.1377 10627.1753 6835.4541 88.7227 -81469.4629 473.9532 0.0000 0.0000 24309.4193 -37248.6005 308.9273 -61558.0198 -37076.5662 309.7260 -140.9100 -134.1883 350838.2472 23.9575 24.5816 LDB: ============= START OF LOAD BALANCING ============== 103353 LDB: ============== END OF LOAD BALANCING =============== 103353 LDB: =============== DONE WITH MIGRATION ================ 103353 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103354 LDB: Largest compute 2527 load 0.046280 is 14.0% of average load 0.330364 LDB: Average compute 0.012479 is 3.8% of average load 0.330364 LDB: TIME 103354 LOAD: AVG 0.330364 MAX 0.357599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103354 LOAD: AVG 0.330364 MAX 0.357599 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103354 LOAD: AVG 0.330364 MAX 0.349328 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103354 LDB: =============== DONE WITH MIGRATION ================ 103354 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 -41.1279 -474.574 -60.2296 -474.574 -115.067 -68.0099 -60.2296 -68.0099 25.0473 GPRESSURE: 49345000 -76.3173 -294.989 -39.2941 -464.171 16.8185 -216.069 -183.1 -238.267 -60.9742 PRESSAVG: 49345000 -21.9299 -46.7585 51.2873 -46.7585 28.1538 57.6023 51.2873 57.6023 -20.1225 GPRESSAVG: 49345000 -24.0253 -46.6384 51.5921 -47.4295 28.0129 58.0846 53.0213 56.4712 -21.0982 TIMING: 49345000 CPU: 103352, 0.00975102/step Wall: 103352, 0.00975102/step, 1.77414 hours remaining, 3958.523438 MB of memory 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 1886.8675 10405.5520 6883.9774 89.8752 -81426.5312 576.1543 0.0000 0.0000 24235.1450 -37348.9599 307.9834 -61584.1049 -37178.4715 308.7688 -43.7159 -40.1577 350086.7125 -4.6329 -5.7035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49345000 PRESSURE: 49345500 -14.4782 41.8652 470.379 41.8652 -42.6148 2.0118 470.379 2.0118 646.209 GPRESSURE: 49345500 -23.0908 113.533 374.669 -24.0312 20.9737 -5.52216 500.337 -32.7847 633.8 PRESSAVG: 49345500 33.7837 -53.2968 1.01737 -53.2968 -17.252 -30.9241 1.01737 -30.9241 -3.56427 GPRESSAVG: 49345500 33.4995 -54.0656 0.40734 -52.7927 -17.1564 -32.5596 0.237376 -31.5764 -2.22771 TIMING: 49345500 CPU: 103357, 0.00976408/step Wall: 103357, 0.00976408/step, 1.77516 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49345500 1861.0276 10337.6231 6903.5048 84.8198 -81352.8441 461.5265 0.0000 0.0000 24686.2624 -37018.0800 313.7162 -61704.3423 -36831.0434 310.1946 196.3720 210.5609 350688.3491 4.3225 4.7051 PRESSURE: 49346000 -229.299 -38.4719 259.675 -38.4719 368.529 152.693 259.675 152.693 355.996 GPRESSURE: 49346000 -228.085 -153.711 235.459 227.028 399.038 119.399 111.815 209.126 390.961 PRESSAVG: 49346000 -8.58581 -20.1537 43.0054 -20.1537 26.3749 55.6121 43.0054 55.6121 -19.963 GPRESSAVG: 49346000 -7.68649 -21.3845 39.597 -19.7729 26.9045 54.1016 43.8714 54.4952 -21.4429 TIMING: 49346000 CPU: 103362, 0.00982565/step Wall: 103362, 0.00982565/step, 1.78499 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49346000 1926.4593 10556.9153 6856.7040 75.7750 -81441.5688 559.4690 0.0000 0.0000 24744.6058 -36721.6405 314.4577 -61466.2463 -36537.1346 312.2175 165.0755 187.3044 349595.9322 -0.7246 -0.7416 PRESSURE: 49346500 -72.468 -106.135 91.405 -106.135 -434.649 310.519 91.405 310.519 533.005 GPRESSURE: 49346500 -58.0315 -85.7412 102.282 -153.127 -273.52 457.522 8.103 351.213 463.815 PRESSAVG: 49346500 26.1928 -55.703 -25.9613 -55.703 -35.0213 -25.9672 -25.9613 -25.9672 33.6996 GPRESSAVG: 49346500 25.7855 -53.853 -25.6001 -57.2501 -34.7502 -24.5573 -28.1929 -25.5126 33.9576 TIMING: 49346500 CPU: 103367, 0.00976731/step Wall: 103367, 0.00976731/step, 1.77304 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49346500 1898.7684 10453.0620 6860.3016 82.6787 -81174.4044 623.7796 0.0000 0.0000 24408.0705 -36847.7437 310.1809 -61255.8142 -36670.2315 312.0323 8.6291 44.0879 350518.8512 8.2904 8.3309 LDB: ============= START OF LOAD BALANCING ============== 103369 LDB: ============== END OF LOAD BALANCING =============== 103369 LDB: =============== DONE WITH MIGRATION ================ 103369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103369 LDB: Largest compute 2503 load 0.044553 is 13.5% of average load 0.329771 LDB: Average compute 0.012434 is 3.8% of average load 0.329771 LDB: TIME 103369 LOAD: AVG 0.329771 MAX 0.35625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103369 LOAD: AVG 0.329771 MAX 0.35625 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103369 LOAD: AVG 0.329771 MAX 0.347301 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103369 LDB: =============== DONE WITH MIGRATION ================ 103369 Info: useSync: 1 useProxySync: 0 PRESSURE: 49347000 -70.8613 -185.12 -288.113 -185.12 -23.6889 22.3269 -288.113 22.3269 658.712 GPRESSURE: 49347000 -64.2737 -84.4734 -251.945 -212.199 87.3603 -93.9544 -430.879 -94.4046 628.033 PRESSAVG: 49347000 15.3319 8.68133 78.4871 8.68133 -7.09229 34.5088 78.4871 34.5088 19.0547 GPRESSAVG: 49347000 16.3951 10.5235 77.2307 8.80203 -7.61621 32.7608 75.7377 33.0623 17.8103 TIMING: 49347000 CPU: 103372, 0.00974212/step Wall: 103372, 0.00974212/step, 1.76711 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49347000 1846.2245 10474.0889 6864.8878 98.8745 -81305.5620 569.3137 0.0000 0.0000 24492.6175 -36959.5551 311.2554 -61452.1727 -36780.1463 311.5317 188.0540 217.0400 350659.5213 9.0981 8.8631 PRESSURE: 49347500 368.742 -148.133 -103.734 -148.133 41.9196 -24.9111 -103.734 -24.9111 441.344 GPRESSURE: 49347500 155.436 -76.1357 -108.044 -86.6274 210.962 143.998 5.74738 -76.8538 516.672 PRESSAVG: 49347500 59.0215 -26.6331 -27.0179 -26.6331 -59.9323 33.4181 -27.0179 33.4181 -1.72165 GPRESSAVG: 49347500 56.3331 -26.4122 -26.1238 -26.1623 -60.1749 35.3278 -24.682 33.978 -0.758527 TIMING: 49347500 CPU: 103377, 0.00978131/step Wall: 103377, 0.00978131/step, 1.77286 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49347500 1874.4982 10441.4107 6884.6277 92.0281 -81392.9264 614.3624 0.0000 0.0000 24552.1481 -36933.8511 312.0119 -61485.9992 -36745.2235 310.9474 284.0020 294.3569 351459.7668 -0.8775 -1.5334 PRESSURE: 49348000 -394.415 -119.291 -168.026 -119.291 -351.805 -14.6319 -168.026 -14.6319 -132.433 GPRESSURE: 49348000 -520.001 -57.3411 -222.579 -149.782 -296.049 -41.6656 -159.628 -23.8024 -50.3306 PRESSAVG: 49348000 -41.5808 -20.7849 -74.8601 -20.7849 20.6013 24.4424 -74.8601 24.4424 20.6055 GPRESSAVG: 49348000 -41.1164 -21.1784 -74.3092 -19.3185 20.8112 23.946 -75.1969 25.3968 23.1322 TIMING: 49348000 CPU: 103381, 0.00971685/step Wall: 103381, 0.00971686/step, 1.75983 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49348000 1893.9881 10394.8340 6895.6909 90.8629 -81242.5229 598.8043 0.0000 0.0000 24420.0924 -36948.2503 310.3337 -61368.3427 -36768.1833 310.5094 -292.8845 -288.7935 352172.0326 -0.1246 0.9423 LDB: ============= START OF LOAD BALANCING ============== 103385 LDB: ============== END OF LOAD BALANCING =============== 103385 LDB: =============== DONE WITH MIGRATION ================ 103385 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103385 LDB: Largest compute 100 load 0.042604 is 12.9% of average load 0.329579 LDB: Average compute 0.012430 is 3.8% of average load 0.329579 LDB: TIME 103385 LOAD: AVG 0.329579 MAX 0.351636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103385 LOAD: AVG 0.329579 MAX 0.351636 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103385 LOAD: AVG 0.329579 MAX 0.349166 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103385 LDB: =============== DONE WITH MIGRATION ================ 103385 Info: useSync: 1 useProxySync: 0 PRESSURE: 49348500 239.776 155.696 20.7229 155.696 -87.9321 55.5236 20.7229 55.5236 52.7326 GPRESSURE: 49348500 327.263 18.0323 -11.1383 197.871 -106.111 -40.1741 -262.729 42.7899 40.0875 PRESSAVG: 49348500 -53.8609 -20.7013 -33.2315 -20.7013 25.3471 -24.1073 -33.2315 -24.1073 40.5161 GPRESSAVG: 49348500 -55.5039 -21.2175 -33.2221 -19.8752 26.9213 -23.8064 -33.9984 -26.4625 39.8676 TIMING: 49348500 CPU: 103386, 0.00984943/step Wall: 103386, 0.00984943/step, 1.78247 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49348500 1866.6203 10360.0224 6838.2036 96.4583 -81511.5335 684.2553 0.0000 0.0000 24611.9481 -37054.0255 312.7718 -61665.9736 -36864.6851 310.7922 68.1922 87.0799 349294.8587 4.0007 3.7617 PRESSURE: 49349000 -203.23 -166.453 -838.586 -166.453 -311.521 -130.128 -838.586 -130.128 189.498 GPRESSURE: 49349000 -294.684 -216.438 -672.643 -139.556 -202.317 -249.265 -777.345 -111.261 220.217 PRESSAVG: 49349000 -54.3862 9.7742 -34.0126 9.7742 64.2473 -31.4347 -34.0126 -31.4347 -15.2596 GPRESSAVG: 49349000 -53.9393 9.77416 -33.4236 11.3756 64.8034 -30.0229 -34.4349 -31.09 -16.0226 TIMING: 49349000 CPU: 103391, 0.00970145/step Wall: 103391, 0.00970145/step, 1.75434 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49349000 1921.0538 10497.4775 6912.9902 86.2247 -81597.2043 643.4236 0.0000 0.0000 24357.9972 -37178.0374 309.5446 -61536.0345 -37003.3031 310.6808 -108.4176 -92.2611 349859.0017 -1.7995 -1.7195 PRESSURE: 49349500 475.464 -104.601 171.605 -104.601 -402.036 -56.0187 171.605 -56.0187 -132.239 GPRESSURE: 49349500 491.476 -150.397 179.294 -360.046 -370.074 67.3816 189.174 -70.6124 -143.546 PRESSAVG: 49349500 27.9951 21.7225 -29.2073 21.7225 -13.2493 30.4766 -29.2073 30.4766 36.8637 GPRESSAVG: 49349500 28.2741 21.2038 -31.1759 20.9695 -14.9521 30.9777 -29.1581 31.351 37.5542 TIMING: 49349500 CPU: 103396, 0.00968986/step Wall: 103396, 0.00968986/step, 1.7509 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49349500 1879.5176 10505.6692 6854.8371 86.5413 -81808.0554 858.5628 0.0000 0.0000 24528.9901 -37093.9373 311.7176 -61622.9274 -36914.0742 310.0357 -19.6034 -7.3813 351615.8281 17.2031 16.9587 LDB: ============= START OF LOAD BALANCING ============== 103400 LDB: ============== END OF LOAD BALANCING =============== 103400 LDB: =============== DONE WITH MIGRATION ================ 103400 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103401 LDB: Largest compute 2759 load 0.045454 is 13.8% of average load 0.328690 LDB: Average compute 0.012428 is 3.8% of average load 0.328690 LDB: TIME 103401 LOAD: AVG 0.32869 MAX 0.3522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103401 LOAD: AVG 0.32869 MAX 0.3522 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103401 LOAD: AVG 0.32869 MAX 0.347357 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103401 LDB: =============== DONE WITH MIGRATION ================ 103401 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49350000 WRITING COORDINATES TO RESTART FILE AT STEP 49350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49350000 -281.96 219.668 252.793 219.668 -312.796 -132.119 252.793 -132.119 -219.699 GPRESSURE: 49350000 -275 249.272 107.23 260.325 -263.077 -339.107 273.794 20.555 -162.145 PRESSAVG: 49350000 5.69589 60.6633 -49.1524 60.6633 -29.6662 2.3735 -49.1524 2.3735 -16.7125 GPRESSAVG: 49350000 5.01685 58.6981 -48.1958 62.0621 -30.4763 2.86787 -49.1952 1.98301 -15.9297 TIMING: 49350000 CPU: 103401, 0.0097679/step Wall: 103401, 0.00976789/step, 1.76365 hours remaining, 3958.523438 MB of memory 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 1904.3890 10421.8439 6848.4282 79.8584 -81496.5983 642.8169 0.0000 0.0000 24508.0394 -37091.2226 311.4514 -61599.2620 -36901.9440 310.3283 -271.4849 -233.4073 351896.0496 -13.5609 -13.7964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49350000 PRESSURE: 49350500 187.143 -219.171 -54.256 -219.171 459.989 -273.052 -54.256 -273.052 0.378194 GPRESSURE: 49350500 140.546 -52.671 -82.7738 -319.021 458.059 -231.692 -189.763 -173.604 131.462 PRESSAVG: 49350500 12.2166 47.2923 -15.3592 47.2923 -19.0769 -16.8974 -15.3592 -16.8974 -22.3568 GPRESSAVG: 49350500 12.5253 46.8014 -14.1422 48.5942 -17.7215 -15.9253 -16.9149 -17.1191 -23.2647 TIMING: 49350500 CPU: 103406, 0.00980159/step Wall: 103406, 0.00980159/step, 1.76837 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49350500 1896.5945 10557.5489 6850.4815 86.8253 -81498.6209 490.2160 0.0000 0.0000 24414.4965 -37202.4583 310.2626 -61616.9548 -37026.6123 310.6087 215.8366 243.3554 350579.2203 -9.7391 -9.4870 PRESSURE: 49351000 607.096 154.353 -99.4826 154.353 -413.328 -13.1837 -99.4826 -13.1837 -393.459 GPRESSURE: 49351000 673.593 146.226 -10.9124 137.086 -332.996 -98.1392 17.8479 176.192 -495.282 PRESSAVG: 49351000 9.95835 18.9293 -84.7548 18.9293 35.7351 18.8235 -84.7548 18.8235 -0.151407 GPRESSAVG: 49351000 10.6347 19.1983 -85.3339 19.9826 35.3663 20.0206 -82.9809 20.3728 -0.323573 TIMING: 49351000 CPU: 103411, 0.0097363/step Wall: 103411, 0.0097363/step, 1.75524 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49351000 1919.7434 10539.3853 6838.1907 95.9329 -81620.0731 591.9606 0.0000 0.0000 24380.7562 -37254.1040 309.8338 -61634.8602 -37065.7381 310.3579 -66.5638 -51.5618 350243.7064 15.1807 15.2258 LDB: ============= START OF LOAD BALANCING ============== 103416 LDB: ============== END OF LOAD BALANCING =============== 103416 LDB: =============== DONE WITH MIGRATION ================ 103416 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103416 LDB: Largest compute 2527 load 0.044091 is 13.4% of average load 0.329182 LDB: Average compute 0.012455 is 3.8% of average load 0.329182 LDB: TIME 103416 LOAD: AVG 0.329182 MAX 0.365883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103416 LOAD: AVG 0.329182 MAX 0.365883 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103416 LOAD: AVG 0.329182 MAX 0.348085 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103416 LDB: =============== DONE WITH MIGRATION ================ 103416 Info: useSync: 1 useProxySync: 0 PRESSURE: 49351500 -50.1731 -204.982 6.49493 -204.982 174.009 176.09 6.49493 176.09 676.215 GPRESSURE: 49351500 51.6928 -370.578 126.552 -278.706 167.589 239.736 -93.1639 0.160726 659.094 PRESSAVG: 49351500 -23.4088 13.0228 -21.6352 13.0228 -16.5063 -5.13787 -21.6352 -5.13787 0.734309 GPRESSAVG: 49351500 -23.6239 13.9554 -20.3855 13.287 -18.7363 -5.61213 -24.2603 -5.80143 0.95107 TIMING: 49351500 CPU: 103416, 0.00974907/step Wall: 103416, 0.00974907/step, 1.75619 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49351500 1866.1977 10518.5292 6794.3657 80.4530 -81449.7025 571.9962 0.0000 0.0000 24283.5790 -37334.5818 308.5989 -61618.1608 -37157.4856 309.2879 266.6838 292.7919 351275.9235 -13.0603 -13.8031 PRESSURE: 49352000 -183.301 -32.7438 -163.21 -32.7438 7.41424 73.4082 -163.21 73.4082 -276.537 GPRESSURE: 49352000 -174.381 -99.9853 -10.3945 -50.8182 -34.7471 85.3782 -68.6089 79.3882 -141.786 PRESSAVG: 49352000 27.2548 43.7217 -5.92178 43.7217 3.51919 -19.0891 -5.92178 -19.0891 -9.36934 GPRESSAVG: 49352000 27.2933 41.3931 -7.0612 42.7042 3.16395 -19.65 -4.60161 -18.6254 -8.01575 TIMING: 49352000 CPU: 103421, 0.00980772/step Wall: 103421, 0.00980772/step, 1.76539 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49352000 1837.3640 10359.4310 6849.3648 90.5015 -81546.5034 761.8882 0.0000 0.0000 24559.8570 -37088.0969 312.1099 -61647.9539 -36907.4506 309.5367 -150.8077 -116.9717 351396.5168 7.1349 7.4805 PRESSURE: 49352500 -18.4995 142.414 -169.467 142.414 410.949 -99.5797 -169.467 -99.5797 166.638 GPRESSURE: 49352500 16.2114 15.8172 -130.773 264.608 584.642 62.0329 -173.875 52.9798 59.9033 PRESSAVG: 49352500 -9.49702 71.8626 35.769 71.8626 -33.3205 -13.4649 35.769 -13.4649 10.326 GPRESSAVG: 49352500 -8.43851 72.9597 35.5995 73.7732 -34.1453 -11.6104 35.0843 -12.5935 8.83573 TIMING: 49352500 CPU: 103425, 0.00967291/step Wall: 103425, 0.00967291/step, 1.73978 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49352500 1930.4597 10346.8919 6841.0622 91.0402 -81383.3263 775.7288 0.0000 0.0000 24588.6777 -36809.4658 312.4761 -61398.1435 -36621.1678 310.5873 186.3624 220.2522 351138.5372 -10.8305 -11.2494 LDB: ============= START OF LOAD BALANCING ============== 103431 LDB: ============== END OF LOAD BALANCING =============== 103431 LDB: =============== DONE WITH MIGRATION ================ 103431 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103432 LDB: Largest compute 2548 load 0.043812 is 13.2% of average load 0.330701 LDB: Average compute 0.012420 is 3.8% of average load 0.330701 LDB: TIME 103432 LOAD: AVG 0.330701 MAX 0.360476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103432 LOAD: AVG 0.330701 MAX 0.360476 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103432 LOAD: AVG 0.330701 MAX 0.349894 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103432 LDB: =============== DONE WITH MIGRATION ================ 103432 Info: useSync: 1 useProxySync: 0 PRESSURE: 49353000 -562.82 -149.622 -334.054 -149.622 113.004 -144.527 -334.054 -144.527 -17.1695 GPRESSURE: 49353000 -603.225 -26.0457 -325.626 -194.604 197.055 -128.757 -148.346 -14.4755 -11.6531 PRESSAVG: 49353000 -8.6519 70.3542 14.0257 70.3542 34.6821 -54.0875 14.0257 -54.0875 -31.4296 GPRESSAVG: 49353000 -10.4658 72.813 16.3343 67.7462 34.4803 -53.6162 13.9139 -53.4641 -29.7567 TIMING: 49353000 CPU: 103430, 0.0097193/step Wall: 103430, 0.0097193/step, 1.74677 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49353000 1934.4693 10489.0488 6849.4401 95.8707 -81434.4536 599.0427 0.0000 0.0000 24347.2054 -37119.3765 309.4075 -61466.5820 -36946.4389 311.6440 -155.6618 -139.2741 351167.3862 -1.7998 -1.9141 PRESSURE: 49353500 10.3065 -46.2408 -112.778 -46.2408 473.184 -361.752 -112.778 -361.752 -155.275 GPRESSURE: 49353500 129.986 -152.734 -100.623 -16.6276 461.886 -356.406 -160.444 -340.655 -204.434 PRESSAVG: 49353500 -56.8962 27.0905 -15.3634 27.0905 16.8279 -32.1724 -15.3634 -32.1724 -1.46322 GPRESSAVG: 49353500 -56.6067 24.1979 -14.6121 27.822 18.464 -32.8738 -18.9455 -31.8955 -2.06293 TIMING: 49353500 CPU: 103435, 0.00966128/step Wall: 103435, 0.00966128/step, 1.73501 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49353500 1909.9762 10381.0310 6855.9430 93.5652 -81534.8893 661.4757 0.0000 0.0000 24460.8428 -37172.0554 310.8516 -61632.8982 -37001.5993 309.6518 109.4054 129.1458 350708.7530 -13.8438 -13.4019 PRESSURE: 49354000 -314.849 -55.8093 -459.669 -55.8093 -138.276 -25.9816 -459.669 -25.9816 120.513 GPRESSURE: 49354000 -322.931 34.9077 -382.356 -138.953 -94.8225 -62.8341 -553.544 13.3916 87.7816 PRESSAVG: 49354000 -15.5749 36.0355 -11.29 36.0355 -14.7395 21.3987 -11.29 21.3987 4.17599 GPRESSAVG: 49354000 -14.6798 37.844 -13.647 38.0382 -14.1693 23.2995 -9.45223 20.2464 5.61398 TIMING: 49354000 CPU: 103440, 0.00969484/step Wall: 103440, 0.00969484/step, 1.73969 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49354000 1819.7850 10469.5785 6919.6927 82.1137 -81581.7337 694.8999 0.0000 0.0000 24274.0934 -37321.5704 308.4783 -61595.6638 -37141.7559 308.7171 -110.8704 -109.9907 352125.6955 -8.7128 -7.7451 PRESSURE: 49354500 -240.478 163.993 -227.872 163.993 -30.8493 161.649 -227.872 161.649 99.1873 GPRESSURE: 49354500 -240.775 112.891 -126.497 152.775 146.934 235.234 -176.816 190.733 -39.9049 PRESSAVG: 49354500 -63.6501 84.8436 -23.3782 84.8436 3.17068 8.12949 -23.3782 8.12949 3.49031 GPRESSAVG: 49354500 -61.9825 85.8367 -24.4042 85.7968 5.67548 9.02338 -23.3464 6.25808 1.62873 TIMING: 49354500 CPU: 103445, 0.00965989/step Wall: 103445, 0.00965989/step, 1.73207 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49354500 1900.6376 10508.3695 6867.1312 95.5338 -81603.8690 731.8841 0.0000 0.0000 24214.8322 -37285.4806 307.7252 -61500.3128 -37113.5329 309.1973 -57.3800 -44.5818 350963.8863 -18.9964 -18.2261 LDB: ============= START OF LOAD BALANCING ============== 103447 LDB: ============== END OF LOAD BALANCING =============== 103447 LDB: =============== DONE WITH MIGRATION ================ 103447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103447 LDB: Largest compute 142 load 0.045979 is 13.9% of average load 0.329693 LDB: Average compute 0.012429 is 3.8% of average load 0.329693 LDB: TIME 103447 LOAD: AVG 0.329693 MAX 0.358135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103447 LOAD: AVG 0.329693 MAX 0.358135 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103447 LOAD: AVG 0.329693 MAX 0.349252 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103447 LDB: =============== DONE WITH MIGRATION ================ 103447 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 -52.7669 136.53 118.024 136.53 -329.566 -380.948 118.024 -380.948 270.021 GPRESSURE: 49355000 159.659 197.767 74.148 152.581 -369.154 -420.701 118.442 -356.557 203.102 PRESSAVG: 49355000 -60.8423 7.04882 -73.7117 7.04882 -10.2311 -20.6384 -73.7117 -20.6384 -5.68402 GPRESSAVG: 49355000 -58.7654 7.32914 -75.0687 7.37245 -12.3013 -21.1106 -72.8896 -20.2436 -4.80785 TIMING: 49355000 CPU: 103450, 0.00971788/step Wall: 103450, 0.00971788/step, 1.74112 hours remaining, 3958.523438 MB of memory 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 1901.4905 10435.2697 6869.7547 84.1345 -81433.7806 546.9168 0.0000 0.0000 24148.3166 -37447.8978 306.8800 -61596.2144 -37269.1588 308.6813 -37.4371 -2.1310 351046.7821 -25.5858 -25.2915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49355000 PRESSURE: 49355500 -433.599 -24.2223 -173.006 -24.2223 341.836 -183.069 -173.006 -183.069 -12.7603 GPRESSURE: 49355500 -368.397 55.3604 -85.6834 154.247 305.675 -136.281 -121.015 -156.267 49.5296 PRESSAVG: 49355500 0.385355 -8.13979 -42.3793 -8.13979 62.3595 10.0827 -42.3793 10.0827 -16.2689 GPRESSAVG: 49355500 -2.44724 -6.62403 -43.0736 -7.96483 63.2639 10.0911 -41.6353 10.2473 -18.9102 TIMING: 49355500 CPU: 103455, 0.0100321/step Wall: 103455, 0.0100321/step, 1.79602 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49355500 1916.9250 10444.5998 6865.9618 92.3531 -81250.7370 489.4940 0.0000 0.0000 24293.0794 -37148.3239 308.7196 -61441.4033 -36993.2509 309.6110 -34.8413 -4.3974 350373.5485 15.4920 13.9688 PRESSURE: 49356000 164.992 112.233 -53.9959 112.233 -60.6239 -115.217 -53.9959 -115.217 -523.226 GPRESSURE: 49356000 134.116 277.158 -81.7129 168.709 151.71 -152.477 16.8633 -20.9415 -570.058 PRESSAVG: 49356000 -54.818 -17.3703 36.7599 -17.3703 58.4159 5.03991 36.7599 5.03991 25.3312 GPRESSAVG: 49356000 -52.6451 -16.98 36.5747 -18.5095 58.1944 6.21817 35.2126 4.33147 25.9994 TIMING: 49356000 CPU: 103460, 0.00979547/step Wall: 103460, 0.00979547/step, 1.7523 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49356000 1925.8053 10340.4054 6909.0727 79.3273 -81636.6631 704.9541 0.0000 0.0000 24341.6807 -37335.4175 309.3372 -61677.0982 -37157.0033 310.0209 -139.6195 -94.7441 349533.7896 9.6430 10.5162 LDB: ============= START OF LOAD BALANCING ============== 103463 LDB: ============== END OF LOAD BALANCING =============== 103463 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103463 LDB: ============= START OF LOAD BALANCING ============== 103463 LDB: Largest compute 132 load 0.044172 is 13.4% of average load 0.329141 LDB: Average compute 0.012450 is 3.8% of average load 0.329141 LDB: TIME 103463 LOAD: AVG 0.329141 MAX 0.352768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103463 LOAD: AVG 0.329141 MAX 0.352768 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103463 LOAD: AVG 0.329141 MAX 0.348078 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103463 LDB: =============== DONE WITH MIGRATION ================ 103463 Info: useSync: 1 useProxySync: 0 PRESSURE: 49356500 84.633 -14.4378 -108.206 -14.4378 405.116 -104.77 -108.206 -104.77 31.7033 GPRESSURE: 49356500 119.899 -35.3886 -145.103 -35.3058 391.13 -37.7401 -71.1571 -5.4291 77.267 PRESSAVG: 49356500 -51.1733 -6.70361 41.373 -6.70361 76.3361 -53.7568 41.373 -53.7568 24.4904 GPRESSAVG: 49356500 -50.7492 -7.29458 41.5903 -6.16634 76.1152 -54.3504 41.6499 -53.8672 26.2864 TIMING: 49356500 CPU: 103464, 0.00979075/step Wall: 103464, 0.00979075/step, 1.7501 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49356500 1907.7924 10440.6621 6888.6283 81.6868 -81385.8161 600.3553 0.0000 0.0000 24272.2949 -37194.3964 308.4555 -61466.6913 -37019.9011 309.6161 173.8173 196.0985 350498.3162 16.5511 17.2174 PRESSURE: 49357000 -114.76 64.9357 67.1343 64.9357 -65.5308 307.363 67.1343 307.363 605.34 GPRESSURE: 49357000 -102.122 78.8172 70.6833 248.584 39.3151 210.262 39.2923 213.894 540.119 PRESSAVG: 49357000 -51.8803 -21.6407 64.149 -21.6407 15.8973 23.0465 64.149 23.0465 6.64315 GPRESSAVG: 49357000 -51.9801 -24.4831 64.5016 -20.9021 16.0808 22.5705 62.9694 23.2742 7.57785 TIMING: 49357000 CPU: 103469, 0.00972701/step Wall: 103469, 0.00972701/step, 1.73735 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49357000 1930.5957 10354.3580 6866.5120 87.4846 -81629.3865 600.1183 0.0000 0.0000 24534.8379 -37255.4801 311.7919 -61790.3179 -37078.8186 308.7906 141.6831 159.1041 350506.4743 -9.7799 -9.4405 PRESSURE: 49357500 199.99 53.1176 -210.925 53.1176 -70.7072 363.975 -210.925 363.975 158.564 GPRESSURE: 49357500 235.396 3.34949 -294.088 -71.0249 43.7087 326.724 43.1993 469.915 118.283 PRESSAVG: 49357500 -35.1894 -48.016 25.9327 -48.016 50.9166 9.45646 25.9327 9.45646 11.9187 GPRESSAVG: 49357500 -34.58 -45.6855 22.4419 -48.8314 50.9443 8.76463 27.3478 10.801 12.8063 TIMING: 49357500 CPU: 103474, 0.00977011/step Wall: 103474, 0.00977011/step, 1.74369 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49357500 1857.6195 10524.6598 6882.4643 95.9826 -81366.7548 774.5132 0.0000 0.0000 24303.5193 -36927.9961 308.8523 -61231.5154 -36746.5345 310.7923 95.9490 132.4627 353043.2089 9.2153 9.7235 LDB: ============= START OF LOAD BALANCING ============== 103478 LDB: ============== END OF LOAD BALANCING =============== 103478 LDB: =============== DONE WITH MIGRATION ================ 103478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103479 LDB: Largest compute 2527 load 0.045785 is 13.9% of average load 0.329313 LDB: Average compute 0.012412 is 3.8% of average load 0.329313 LDB: TIME 103479 LOAD: AVG 0.329313 MAX 0.355474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103479 LOAD: AVG 0.329313 MAX 0.355474 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103479 LOAD: AVG 0.329313 MAX 0.348601 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103479 LDB: =============== DONE WITH MIGRATION ================ 103479 Info: useSync: 1 useProxySync: 0 PRESSURE: 49358000 327.03 60.7866 148.913 60.7866 241.573 59.4115 148.913 59.4115 444.714 GPRESSURE: 49358000 379.302 66.2471 95.6791 188.646 228.267 152.063 158.832 296.69 487.37 PRESSAVG: 49358000 40.568 48.2387 -15.1544 48.2387 -7.25551 -44.9194 -15.1544 -44.9194 13.5943 GPRESSAVG: 49358000 41.0223 49.1838 -14.6697 49.3354 -7.48335 -43.8819 -16.5637 -47.6873 13.3409 TIMING: 49358000 CPU: 103479, 0.00978226/step Wall: 103479, 0.00978226/step, 1.7445 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49358000 1916.1989 10329.9969 6859.3152 86.4791 -81527.7974 764.7199 0.0000 0.0000 24549.7546 -37021.3326 311.9815 -61571.0872 -36847.3465 310.7785 337.7720 364.9798 351546.8484 15.6356 15.6266 PRESSURE: 49358500 -546.671 -160.625 -4.13887 -160.625 -155.083 -36.2489 -4.13887 -36.2489 -358.122 GPRESSURE: 49358500 -436.47 -274.343 39.8699 -153.517 -159.243 -125.683 -44.4801 -0.647648 -376.708 PRESSAVG: 49358500 28.5556 51.6287 31.0248 51.6287 -26.5793 -29.319 31.0248 -29.319 9.65816 GPRESSAVG: 49358500 29.6709 53.9679 28.8892 52.488 -26.9562 -30.2481 29.0999 -30.4215 6.89237 TIMING: 49358500 CPU: 103484, 0.00979575/step Wall: 103484, 0.00979575/step, 1.74555 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49358500 1871.8628 10395.8006 6894.4952 85.7481 -81495.0984 684.2191 0.0000 0.0000 24421.6842 -37141.2885 310.3539 -61562.9727 -36966.2325 309.7471 -353.2921 -324.1401 351613.5319 3.8781 3.2024 PRESSURE: 49359000 -49.5158 423.603 -140.851 423.603 -70.1192 -224.439 -140.851 -224.439 623.319 GPRESSURE: 49359000 32.0415 191.728 -121.931 506.015 42.5383 -160.119 203.718 -347.349 514.943 PRESSAVG: 49359000 11.5451 31.1866 -3.50468 31.1866 -19.2028 -21.1521 -3.50468 -21.1521 24.2262 GPRESSAVG: 49359000 10.3785 30.5316 -2.80703 30.3736 -19.7745 -19.9157 -4.40361 -19.2276 24.728 TIMING: 49359000 CPU: 103489, 0.00982805/step Wall: 103489, 0.00982805/step, 1.74994 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49359000 1943.7557 10491.4549 6852.4823 83.0852 -81464.3813 722.2505 0.0000 0.0000 24329.6540 -37041.6987 309.1844 -61371.3527 -36868.5056 310.9122 167.8947 196.5077 350868.0694 5.5228 5.1107 LDB: ============= START OF LOAD BALANCING ============== 103494 LDB: ============== END OF LOAD BALANCING =============== 103494 LDB: =============== DONE WITH MIGRATION ================ 103494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103494 LDB: Largest compute 132 load 0.046489 is 14.1% of average load 0.328580 LDB: Average compute 0.012404 is 3.8% of average load 0.328580 LDB: TIME 103494 LOAD: AVG 0.32858 MAX 0.351811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103494 LOAD: AVG 0.32858 MAX 0.351811 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103494 LOAD: AVG 0.32858 MAX 0.347995 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103494 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103494 PRESSURE: 49359500 5.38352 -240.204 241.652 -240.204 -171.926 107.02 241.652 107.02 146.592 GPRESSURE: 49359500 110.412 -56.9564 -7.79704 -223.361 -124.721 -85.3628 235.319 72.9317 112.819 PRESSAVG: 49359500 14.597 27.0625 -1.28309 27.0625 -1.44753 -42.7824 -1.28309 -42.7824 27.2622 GPRESSAVG: 49359500 13.6881 26.1879 -0.598294 27.6928 -2.30681 -43.3544 -2.00999 -44.1035 28.1485 TIMING: 49359500 CPU: 103494, 0.00977143/step Wall: 103494, 0.00977143/step, 1.7385 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49359500 1894.8674 10507.0033 6925.0664 83.1077 -81913.4313 841.0490 0.0000 0.0000 24490.8029 -37171.5347 311.2323 -61662.3376 -36985.8846 310.5750 -6.6500 32.8368 350146.8767 13.4706 13.1766 WRITING COORDINATES TO DCD FILE AT STEP 49360000 WRITING COORDINATES TO RESTART FILE AT STEP 49360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49360000 167.426 -322.24 37.8649 -322.24 78.8631 -133.046 37.8649 -133.046 -404.758 GPRESSURE: 49360000 283.832 -272.262 -155.574 -120.117 26.5563 -185.094 -21.3143 -67.916 -398.084 PRESSAVG: 49360000 45.2269 3.66048 -7.95923 3.66048 -79.0943 10.6486 -7.95923 10.6486 -22.7629 GPRESSAVG: 49360000 45.4816 5.04604 -7.69047 4.00754 -79.5317 11.0259 -6.01988 12.9372 -24.0329 TIMING: 49360000 CPU: 103499, 0.00971987/step Wall: 103499, 0.00971987/step, 1.72798 hours remaining, 3958.523438 MB of memory 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 1877.0431 10504.7504 6861.2413 86.0834 -81705.3515 636.1061 0.0000 0.0000 24501.5661 -37238.5612 311.3691 -61740.1272 -37059.9766 310.5028 -52.8229 -29.2320 350608.5415 -18.8768 -19.3610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49360000 PRESSURE: 49360500 510.589 1.8819 300.87 1.8819 350.952 -409.822 300.87 -409.822 -60.2697 GPRESSURE: 49360500 511.697 -135.077 258.749 69.5357 374.369 -444.862 475.971 -451.505 -106.131 PRESSAVG: 49360500 -8.95032 -9.72651 18.4137 -9.72651 -28.4324 -13.5636 18.4137 -13.5636 29.4305 GPRESSAVG: 49360500 -10.1933 -9.88299 18.4349 -11.9327 -28.3512 -15.4417 18.1628 -13.6301 28.8716 TIMING: 49360500 CPU: 103504, 0.00987854/step Wall: 103504, 0.00987855/step, 1.75481 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49360500 1862.8187 10413.2691 6853.1643 96.2629 -81591.6333 726.8994 0.0000 0.0000 24310.9105 -37328.3085 308.9462 -61639.2190 -37144.4994 309.3168 267.0905 259.9782 351212.8085 -2.6507 -3.2243 LDB: ============= START OF LOAD BALANCING ============== 103510 LDB: ============== END OF LOAD BALANCING =============== 103510 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103510 LDB: ============= START OF LOAD BALANCING ============== 103510 LDB: Largest compute 2527 load 0.042246 is 12.8% of average load 0.329979 LDB: Average compute 0.012445 is 3.8% of average load 0.329979 LDB: TIME 103510 LOAD: AVG 0.329979 MAX 0.354842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103510 LOAD: AVG 0.329979 MAX 0.354842 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103510 LOAD: AVG 0.329979 MAX 0.34916 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103510 LDB: =============== DONE WITH MIGRATION ================ 103510 Info: useSync: 1 useProxySync: 0 PRESSURE: 49361000 -697.231 173.951 -12.7863 173.951 -366.733 -317.443 -12.7863 -317.443 351.439 GPRESSURE: 49361000 -593.593 68.0898 -67.6655 152.1 -274.832 -210.143 51.2525 -313.138 210.138 PRESSAVG: 49361000 -33.9088 2.9209 -1.65417 2.9209 18.7074 29.6232 -1.65417 29.6232 -7.90621 GPRESSAVG: 49361000 -32.4871 0.825776 -2.52046 5.33662 19.6645 31.4653 -0.0239964 31.1195 -6.94141 TIMING: 49361000 CPU: 103508, 0.00982811/step Wall: 103508, 0.00982811/step, 1.74449 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49361000 1942.9812 10318.4569 6962.6657 98.0385 -81245.2247 527.8939 0.0000 0.0000 24311.1692 -37084.0193 308.9495 -61395.1885 -36904.9600 310.0551 -237.5086 -219.4289 351011.7861 -7.7025 -6.5880 PRESSURE: 49361500 112.735 -65.2353 -227.938 -65.2353 362.558 31.0103 -227.938 31.0103 11.0907 GPRESSURE: 49361500 192.025 49.9157 -314.809 16.725 240.961 131.922 -264.916 -103.662 131.386 PRESSAVG: 49361500 13.7894 -5.34399 -109.704 -5.34399 -38.83 -2.02546 -109.704 -2.02546 -1.03209 GPRESSAVG: 49361500 12.2226 -3.94957 -111.085 -6.79244 -38.4057 -0.132646 -109.703 -1.53811 0.670455 TIMING: 49361500 CPU: 103513, 0.00971807/step Wall: 103513, 0.00971807/step, 1.72361 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49361500 1900.3660 10418.0494 6890.6287 86.2238 -81354.1183 616.9135 0.0000 0.0000 24512.9199 -36929.0170 311.5134 -61441.9369 -36745.2232 311.0136 162.1279 188.1236 351414.6867 -8.6909 -8.5042 PRESSURE: 49362000 -272.195 78.5143 -82.1242 78.5143 -824.585 224.622 -82.1242 224.622 -416.093 GPRESSURE: 49362000 -288.626 -149.454 -170.252 83.656 -852.792 278.268 -138.123 232.391 -342.668 PRESSAVG: 49362000 -2.43665 -30.5269 -2.06255 -30.5269 17.4482 -17.1279 -2.06255 -17.1279 30.4587 GPRESSAVG: 49362000 -2.19372 -29.9683 -2.53269 -31.2187 15.5848 -18.8435 -2.42299 -15.397 30.5583 TIMING: 49362000 CPU: 103518, 0.0097466/step Wall: 103518, 0.0097466/step, 1.72731 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49362000 1931.9526 10496.4926 6896.8229 82.5438 -81252.0166 424.7670 0.0000 0.0000 24394.8628 -37024.5749 310.0131 -61419.4377 -36841.1892 310.9656 -504.2914 -494.6954 350434.5844 15.1567 14.6498 PRESSURE: 49362500 13.0044 -227.402 218.704 -227.402 73.3594 -50.7347 218.704 -50.7347 -132.475 GPRESSURE: 49362500 -4.67333 -113.163 133.935 -357.612 29.0174 -148.429 270.142 -175.196 28.3535 PRESSAVG: 49362500 59.8935 20.4212 -81.3135 20.4212 -39.3653 -29.2243 -81.3135 -29.2243 8.76508 GPRESSAVG: 49362500 60.4199 20.3921 -81.0925 21.2558 -40.5079 -30.2648 -80.6608 -28.7891 8.1864 TIMING: 49362500 CPU: 103523, 0.00984429/step Wall: 103523, 0.00984429/step, 1.74326 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49362500 1884.2142 10496.8346 6912.1717 91.0819 -81200.6274 546.8182 0.0000 0.0000 24175.0658 -37094.4410 307.2199 -61269.5068 -36910.9861 310.1017 -15.3703 17.5659 350853.0936 9.7644 9.3661 LDB: ============= START OF LOAD BALANCING ============== 103525 LDB: ============== END OF LOAD BALANCING =============== 103525 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103525 LDB: ============= START OF LOAD BALANCING ============== 103526 LDB: Largest compute 136 load 0.041507 is 12.5% of average load 0.331452 LDB: Average compute 0.012462 is 3.8% of average load 0.331452 LDB: TIME 103526 LOAD: AVG 0.331452 MAX 0.35343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103526 LOAD: AVG 0.331452 MAX 0.35343 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103526 LOAD: AVG 0.331452 MAX 0.350667 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103526 LDB: =============== DONE WITH MIGRATION ================ 103526 Info: useSync: 1 useProxySync: 0 PRESSURE: 49363000 135.53 46.5779 87.356 46.5779 86.0849 -118.128 87.356 -118.128 191.042 GPRESSURE: 49363000 66.289 33.6459 114.426 -61.6156 37.0356 -191.754 -63.8594 -107.67 311.931 PRESSAVG: 49363000 58.2513 29.2647 -58.2471 29.2647 -12.0825 -87.6422 -58.2471 -87.6422 0.606042 GPRESSAVG: 49363000 58.2148 29.6643 -56.9568 28.4988 -12.3828 -87.4094 -60.8066 -87.9744 0.00168332 TIMING: 49363000 CPU: 103528, 0.009866/step Wall: 103528, 0.009866/step, 1.74573 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49363000 1880.4493 10479.4592 6933.8823 85.0900 -81781.9320 724.6610 0.0000 0.0000 24371.5854 -37306.8048 309.7173 -61678.3902 -37121.4672 309.8998 137.5523 138.4185 350180.6124 15.5916 15.2779 PRESSURE: 49363500 283.564 -171.521 238.91 -171.521 -798.973 11.1333 238.91 11.1333 -193.685 GPRESSURE: 49363500 150.311 -290.473 371.958 -252.378 -640.621 -122.712 23.4712 -142.621 -179.106 PRESSAVG: 49363500 3.62757 19.0488 -25.3648 19.0488 12.1763 -2.6804 -25.3648 -2.6804 6.09491 GPRESSAVG: 49363500 3.63184 16.6251 -25.3107 19.5071 12.9379 -2.35973 -24.1937 -2.47085 6.33684 TIMING: 49363500 CPU: 103533, 0.00979807/step Wall: 103533, 0.00979807/step, 1.73235 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49363500 1859.9433 10353.7131 6849.4467 89.1655 -81140.0910 514.1181 0.0000 0.0000 24449.2443 -37024.4600 310.7042 -61473.7043 -36850.0711 309.3500 -236.3648 -223.1387 351976.8043 7.2996 7.6355 PRESSURE: 49364000 805.986 -86.327 -181.45 -86.327 261.374 10.3632 -181.45 10.3632 101.773 GPRESSURE: 49364000 973.352 -189.999 -6.649 -157.73 113.464 -128.123 -283.494 88.4152 63.5051 PRESSAVG: 49364000 11.5279 -44.3601 -24.7377 -44.3601 -19.5621 16.2709 -24.7377 16.2709 3.37405 GPRESSAVG: 49364000 12.8664 -43.6475 -22.9935 -45.0281 -18.5321 17.0967 -25.7937 16.4414 4.0674 TIMING: 49364000 CPU: 103538, 0.00975876/step Wall: 103538, 0.00975876/step, 1.72405 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49364000 1868.4554 10557.0950 6933.5741 80.0312 -81936.7518 1000.6637 0.0000 0.0000 24655.6914 -36841.2410 313.3277 -61496.9324 -36666.8989 310.5960 389.7111 383.4405 351241.0181 -1.5534 -0.5328 LDB: ============= START OF LOAD BALANCING ============== 103541 LDB: ============== END OF LOAD BALANCING =============== 103541 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103541 LDB: ============= START OF LOAD BALANCING ============== 103541 LDB: Largest compute 139 load 0.043392 is 13.2% of average load 0.329944 LDB: Average compute 0.012404 is 3.8% of average load 0.329944 LDB: TIME 103541 LOAD: AVG 0.329944 MAX 0.352899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103541 LOAD: AVG 0.329944 MAX 0.352899 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103541 LOAD: AVG 0.329944 MAX 0.349365 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103541 LDB: =============== DONE WITH MIGRATION ================ 103541 Info: useSync: 1 useProxySync: 0 PRESSURE: 49364500 324.216 -148.417 287.86 -148.417 -132.58 160.235 287.86 160.235 -111.418 GPRESSURE: 49364500 380.331 -127.18 318.995 -15.8754 -36.5489 237.705 305.962 99.6811 -146.534 PRESSAVG: 49364500 31.2236 -50.6395 -32.8418 -50.6395 -56.0191 34.2531 -32.8418 34.2531 -6.37611 GPRESSAVG: 49364500 32.0931 -49.04 -33.7287 -48.9453 -54.9649 31.3921 -34.4015 34.2883 -5.05256 TIMING: 49364500 CPU: 103543, 0.00980995/step Wall: 103543, 0.00980995/step, 1.73173 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49364500 1929.7476 10508.8193 6921.7509 82.3471 -81563.3821 752.4445 0.0000 0.0000 24424.5899 -36943.6828 310.3909 -61368.2727 -36765.2059 311.3088 26.7391 65.7494 351152.4920 -10.3906 -9.3081 WRITING COORDINATES TO DCD FILE AT STEP 49365000 WRITING COORDINATES TO RESTART FILE AT STEP 49365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49365000 201.666 -403.424 54.9509 -403.424 -606.265 -195.827 54.9509 -195.827 -105.859 GPRESSURE: 49365000 135.563 -172.025 99.769 -568.726 -501.623 -147.919 55.6628 -248.596 -28.1166 PRESSAVG: 49365000 8.30832 -42.0721 35.4151 -42.0721 32.5378 0.743279 35.4151 0.743279 6.34637 GPRESSAVG: 49365000 6.86993 -42.064 36.1683 -46.3107 32.9063 1.158 35.7875 -1.34014 6.67433 TIMING: 49365000 CPU: 103548, 0.0098928/step Wall: 103548, 0.0098928/step, 1.74498 hours remaining, 3958.523438 MB of memory 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 1951.9454 10367.0768 6912.3439 93.1071 -81111.6840 460.6223 0.0000 0.0000 24376.5584 -36950.0302 309.7805 -61326.5886 -36775.2151 310.7854 -170.1525 -131.3922 350483.1357 15.7308 15.4835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49365000 PRESSURE: 49365500 -548.834 6.55505 -369.852 6.55505 -531.41 21.978 -369.852 21.978 -742.27 GPRESSURE: 49365500 -543.388 -45.863 -391.277 -37.9988 -547.806 -26.334 -115.123 262.784 -643.136 PRESSAVG: 49365500 39.0035 -7.78997 -24.3298 -7.78997 -20.9332 44.5459 -24.3298 44.5459 -7.42502 GPRESSAVG: 49365500 38.6629 -9.44467 -24.5751 -5.46919 -22.1373 43.758 -24.0472 45.7722 -8.2299 TIMING: 49365500 CPU: 103553, 0.00975597/step Wall: 103553, 0.00975597/step, 1.71949 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49365500 1945.0376 10378.6411 6875.3457 86.4811 -81137.6850 501.0744 0.0000 0.0000 24410.0342 -36941.0708 310.2059 -61351.1051 -36760.2826 310.6989 -607.5046 -578.1099 351738.1438 3.5484 2.7652 LDB: ============= START OF LOAD BALANCING ============== 103557 LDB: ============== END OF LOAD BALANCING =============== 103557 LDB: =============== DONE WITH MIGRATION ================ 103557 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103557 LDB: Largest compute 2514 load 0.043020 is 13.1% of average load 0.328527 LDB: Average compute 0.012371 is 3.8% of average load 0.328527 LDB: TIME 103557 LOAD: AVG 0.328527 MAX 0.354117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103557 LOAD: AVG 0.328527 MAX 0.354117 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103557 LOAD: AVG 0.328527 MAX 0.347566 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103557 LDB: =============== DONE WITH MIGRATION ================ 103557 Info: useSync: 1 useProxySync: 0 PRESSURE: 49366000 767.681 -123.763 127.234 -123.763 868.4 -234.981 127.234 -234.981 115.261 GPRESSURE: 49366000 627.815 -30.7204 104.748 -285.421 750.543 -150.292 121.259 -336.977 352.846 PRESSAVG: 49366000 -23.6157 15.4218 -31.793 15.4218 28.8766 -43.3929 -31.793 -43.3929 4.89976 GPRESSAVG: 49366000 -22.1628 14.6757 -33.145 16.193 28.0334 -43.9474 -33.4207 -43.9005 5.93084 TIMING: 49366000 CPU: 103557, 0.00970711/step Wall: 103557, 0.00970711/step, 1.70953 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49366000 1879.8178 10485.3736 6874.7701 99.7303 -81810.5173 942.2465 0.0000 0.0000 24481.3956 -37047.1833 311.1128 -61528.5789 -36868.8933 309.7053 583.7805 577.0681 350324.7343 3.3869 3.9338 PRESSURE: 49366500 -523.814 -76.743 101.124 -76.743 -689.824 -222.813 101.124 -222.813 123.646 GPRESSURE: 49366500 -508.832 9.42345 11.7462 3.43974 -647.446 -156.379 -0.383815 -397.16 162.537 PRESSAVG: 49366500 16.7026 -39.0954 56.5513 -39.0954 -10.3851 -52.6304 56.5513 -52.6304 -7.25097 GPRESSAVG: 49366500 14.5129 -39.9787 57.179 -38.7441 -9.5659 -51.2826 57.2178 -54.2263 -8.1458 TIMING: 49366500 CPU: 103562, 0.00975968/step Wall: 103562, 0.00975969/step, 1.71743 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49366500 1932.0275 10421.2098 6886.6210 88.2409 -81387.3778 686.4085 0.0000 0.0000 24427.2748 -36945.5953 310.4250 -61372.8701 -36760.6530 311.1569 -363.3304 -331.2474 350978.2929 -0.3112 -1.0663 PRESSURE: 49367000 -298.455 247.625 314.375 247.625 -125.409 163.737 314.375 163.737 207.989 GPRESSURE: 49367000 -308.672 169.585 259.142 240.256 -118.056 250.017 314.039 213.14 240.361 PRESSAVG: 49367000 37.8621 -44.4715 43.5781 -44.4715 -44.2899 -13.2774 43.5781 -13.2774 1.94565 GPRESSAVG: 49367000 39.1674 -42.6203 43.2539 -45.47 -44.8322 -13.8439 45.8986 -11.8674 2.4678 TIMING: 49367000 CPU: 103567, 0.00971282/step Wall: 103567, 0.00971282/step, 1.70784 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49367000 1964.3066 10509.2362 6889.1884 91.8683 -81713.7828 709.0304 0.0000 0.0000 24402.0022 -37148.1507 310.1038 -61550.1528 -36976.8937 310.8144 -71.9586 -62.1225 350085.3255 -1.4941 -1.0657 LDB: ============= START OF LOAD BALANCING ============== 103572 LDB: ============== END OF LOAD BALANCING =============== 103572 LDB: =============== DONE WITH MIGRATION ================ 103572 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103573 LDB: Largest compute 132 load 0.044087 is 13.3% of average load 0.330704 LDB: Average compute 0.012428 is 3.8% of average load 0.330704 LDB: TIME 103573 LOAD: AVG 0.330704 MAX 0.353833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103573 LOAD: AVG 0.330704 MAX 0.353833 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103573 LOAD: AVG 0.330704 MAX 0.35024 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103573 LDB: =============== DONE WITH MIGRATION ================ 103573 Info: useSync: 1 useProxySync: 0 PRESSURE: 49367500 -25.9288 -204.901 -129.188 -204.901 -7.98805 195.132 -129.188 195.132 387.174 GPRESSURE: 49367500 -8.97361 26.6689 -179.014 -206.982 2.68554 219.936 35.8143 325.72 405.625 PRESSAVG: 49367500 -21.2644 -35.6868 3.02689 -35.6868 29.442 -61.7711 3.02689 -61.7711 12.906 GPRESSAVG: 49367500 -22.2311 -36.4332 3.63389 -35.26 29.308 -61.6828 1.14325 -61.5806 12.6653 TIMING: 49367500 CPU: 103572, 0.00975565/step Wall: 103572, 0.00975565/step, 1.71401 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49367500 1926.0489 10297.5443 6891.0466 87.2207 -81654.0589 747.8584 0.0000 0.0000 24445.3255 -37259.0145 310.6544 -61704.3400 -37079.4526 310.4222 117.7525 133.1122 350014.1781 7.0279 6.5807 PRESSURE: 49368000 231.666 -94.4561 139.036 -94.4561 54.9785 231.74 139.036 231.74 275.798 GPRESSURE: 49368000 112.207 31.0892 387.599 -145.115 204.815 247.855 64.9704 269.406 301.306 PRESSAVG: 49368000 -14.9149 -23.2044 61.312 -23.2044 13.2654 44.2552 61.312 44.2552 34.8629 GPRESSAVG: 49368000 -14.6607 -22.0163 62.409 -23.5147 13.7518 43.8889 60.1741 43.9816 33.5297 TIMING: 49368000 CPU: 103577, 0.00980746/step Wall: 103577, 0.00980746/step, 1.72175 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49368000 1886.5544 10480.9260 6926.4150 86.8898 -81160.9966 482.6578 0.0000 0.0000 24273.8526 -37023.7011 308.4753 -61297.5537 -36846.3146 310.7407 187.4808 206.1091 349846.6817 11.0711 10.8736 PRESSURE: 49368500 124.35 -1.21808 182.143 -1.21808 37.9303 -143.127 182.143 -143.127 492.089 GPRESSURE: 49368500 353.436 -39.1082 305.589 94.5535 44.2947 -5.32009 66.8346 -84.0094 305.707 PRESSAVG: 49368500 107.577 9.78716 41.8537 9.78716 -84.3312 38.1946 41.8537 38.1946 15.6059 GPRESSAVG: 49368500 108.423 8.83011 41.0395 11.0176 -82.3813 38.5009 41.9302 37.9094 13.6008 TIMING: 49368500 CPU: 103582, 0.00979601/step Wall: 103582, 0.00979601/step, 1.71838 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49368500 1885.3863 10511.5793 6911.4220 105.3126 -81678.0528 883.2459 0.0000 0.0000 24308.3580 -37072.7486 308.9138 -61381.1066 -36901.4020 310.1324 218.1231 234.4790 349502.7267 12.9506 13.2141 LDB: ============= START OF LOAD BALANCING ============== 103588 LDB: ============== END OF LOAD BALANCING =============== 103588 LDB: =============== DONE WITH MIGRATION ================ 103588 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103588 LDB: Largest compute 2527 load 0.043707 is 13.2% of average load 0.330504 LDB: Average compute 0.012414 is 3.8% of average load 0.330504 LDB: TIME 103588 LOAD: AVG 0.330504 MAX 0.361621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103588 LOAD: AVG 0.330504 MAX 0.361621 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103588 LOAD: AVG 0.330504 MAX 0.350145 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103588 LDB: =============== DONE WITH MIGRATION ================ 103588 Info: useSync: 1 useProxySync: 0 PRESSURE: 49369000 -183.697 166.668 -120.736 166.668 -142.334 236.35 -120.736 236.35 25.3534 GPRESSURE: 49369000 -78.7421 215.188 -128.145 194.817 -63.9864 263.534 33.0255 -26.3988 -70.4983 PRESSAVG: 49369000 36.3645 71.8201 7.7959 71.8201 -19.3953 -13.197 7.7959 -13.197 19.6197 GPRESSAVG: 49369000 36.0011 72.1624 5.90212 72.0528 -20.1906 -10.9552 6.38925 -15.3291 21.3185 TIMING: 49369000 CPU: 103587, 0.00979887/step Wall: 103587, 0.00979887/step, 1.71752 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49369000 1892.8291 10382.9785 6869.9798 84.4382 -81379.7517 630.9084 0.0000 0.0000 24516.2056 -37002.4122 311.5551 -61518.6178 -36827.9709 311.2017 -100.2259 -71.0756 350524.1579 12.1963 12.3764 PRESSURE: 49369500 -467.525 19.4699 -5.85558 19.4699 164.98 -223.702 -5.85558 -223.702 -219.738 GPRESSURE: 49369500 -463.265 -15.4933 0.984603 22.466 183.189 -236.299 -110.913 -219.476 -170.663 PRESSAVG: 49369500 -1.94865 -34.4623 10.7904 -34.4623 54.2315 -10.6542 10.7904 -10.6542 -2.75847 GPRESSAVG: 49369500 -2.83578 -33.5354 11.1763 -35.6968 52.4138 -11.14 10.1589 -9.82705 -2.45454 TIMING: 49369500 CPU: 103592, 0.00971286/step Wall: 103592, 0.00971286/step, 1.7011 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49369500 1937.3204 10498.0452 6896.7013 90.6645 -81472.9977 635.2155 0.0000 0.0000 24536.4908 -36878.5600 311.8129 -61415.0508 -36704.6449 311.4994 -174.0944 -150.2466 350742.4091 16.5081 15.7078 WRITING COORDINATES TO DCD FILE AT STEP 49370000 WRITING COORDINATES TO RESTART FILE AT STEP 49370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49370000 196.197 -14.7128 -43.2742 -14.7128 394.62 7.82453 -43.2742 7.82453 -166.239 GPRESSURE: 49370000 258.806 196.7 -153.182 -145.383 429.959 -63.5507 -122.439 -42.1317 -189.459 PRESSAVG: 49370000 -22.0624 -8.68698 21.2033 -8.68698 -14.4977 -26.2943 21.2033 -26.2943 2.26293 GPRESSAVG: 49370000 -22.5729 -8.9677 22.6205 -8.07585 -13.717 -26.0967 23.751 -26.4474 4.59165 TIMING: 49370000 CPU: 103596, 0.00974489/step Wall: 103596, 0.0097449/step, 1.70536 hours remaining, 3958.523438 MB of memory 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 1948.2925 10501.1968 6871.7621 98.7789 -81754.4515 911.6500 0.0000 0.0000 24541.0284 -36881.7428 311.8706 -61422.7713 -36704.6536 312.4204 141.5258 166.4354 350432.6262 -11.4324 -10.5661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49370000 WRITING VELOCITIES TO RESTART FILE AT STEP 49370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49370500 -284.159 19.903 21.0752 19.903 -162.492 -203.165 21.0752 -203.165 394.394 GPRESSURE: 49370500 -233.237 -34.4395 -9.36435 -133.032 -62.377 -164.13 -106.814 -283.997 324.836 PRESSAVG: 49370500 -1.84547 -48.6408 -10.7409 -48.6408 -15.3464 -10.1054 -10.7409 -10.1054 9.35707 GPRESSAVG: 49370500 -1.66322 -49.6876 -9.93359 -49.0031 -15.2262 -12.1122 -11.0953 -8.97082 10.2933 TIMING: 49370500 CPU: 103601, 0.00981146/step Wall: 103601, 0.00981146/step, 1.71564 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49370500 1917.8312 10387.2929 6939.7010 86.7856 -81197.7763 432.7921 0.0000 0.0000 24641.9766 -36791.3969 313.1534 -61433.3735 -36612.0591 312.3670 -17.4192 9.7408 351750.4290 -2.6116 -2.1987 LDB: ============= START OF LOAD BALANCING ============== 103604 LDB: ============== END OF LOAD BALANCING =============== 103604 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103604 LDB: ============= START OF LOAD BALANCING ============== 103604 LDB: Largest compute 142 load 0.044260 is 13.4% of average load 0.330036 LDB: Average compute 0.012417 is 3.8% of average load 0.330036 LDB: TIME 103604 LOAD: AVG 0.330036 MAX 0.35519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103604 LOAD: AVG 0.330036 MAX 0.35519 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103604 LOAD: AVG 0.330036 MAX 0.349181 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103604 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103604 PRESSURE: 49371000 -329.232 -361.127 -45.1122 -361.127 20.6594 -1.02452 -45.1122 -1.02452 -25.8306 GPRESSURE: 49371000 -104.24 -69.7188 -144.366 -234.522 1.42299 -88.2752 83.3609 -9.17243 -53.4522 PRESSAVG: 49371000 8.77927 -43.3072 25.2277 -43.3072 23.2442 -5.13993 25.2277 -5.13993 24.4034 GPRESSAVG: 49371000 9.74296 -42.0173 25.6889 -42.9548 22.5909 -4.60389 27.2394 -6.75039 24.8242 TIMING: 49371000 CPU: 103606, 0.00973926/step Wall: 103606, 0.00973927/step, 1.70167 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49371000 1872.6848 10238.1277 6887.6768 83.7164 -81455.2620 697.2580 0.0000 0.0000 24692.7454 -36983.0529 313.7986 -61675.7983 -36800.7230 312.2045 -111.4677 -52.0896 350245.4417 18.8089 19.0527 PRESSURE: 49371500 -269.156 -91.3716 8.635 -91.3716 -81.7022 -156.014 8.635 -156.014 252.017 GPRESSURE: 49371500 -203.133 -106.177 113.995 59.0031 -9.71677 -104.802 -46.6498 -9.9674 168.197 PRESSAVG: 49371500 -51.8393 -21.5927 20.1059 -21.5927 22.4542 -14.531 20.1059 -14.531 13.5086 GPRESSAVG: 49371500 -53.301 -21.2502 19.3839 -21.4984 21.4727 -14.8312 19.123 -13.5998 14.7126 TIMING: 49371500 CPU: 103611, 0.00969303/step Wall: 103611, 0.00969303/step, 1.69224 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49371500 1917.1447 10439.7614 6882.1890 91.5677 -81553.8032 799.4969 0.0000 0.0000 24508.5944 -36915.0490 311.4584 -61423.6435 -36743.5611 310.3483 -32.9470 -14.8845 349733.5882 -5.2921 -5.7052 PRESSURE: 49372000 -125.975 359.892 109.059 359.892 275.967 13.816 109.059 13.816 -43.027 GPRESSURE: 49372000 -84.5269 238.161 96.5695 374.715 288.341 -41.5078 172.812 48.6039 15.4822 PRESSAVG: 49372000 -75.4743 31.5877 -58.1105 31.5877 109.697 28.8945 -58.1105 28.8945 15.2592 GPRESSAVG: 49372000 -73.2302 30.6734 -57.9172 30.4218 109.05 28.1334 -56.4425 28.1677 15.4834 TIMING: 49372000 CPU: 103616, 0.00974473/step Wall: 103616, 0.00974473/step, 1.69991 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49372000 1937.4238 10421.6456 6901.3872 87.0712 -81546.1555 697.2082 0.0000 0.0000 24411.7700 -37089.6496 310.2280 -61501.4196 -36912.9016 310.6174 35.6551 73.0988 350044.3221 16.4939 17.1010 LDB: ============= START OF LOAD BALANCING ============== 103619 LDB: ============== END OF LOAD BALANCING =============== 103619 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103619 LDB: ============= START OF LOAD BALANCING ============== 103619 LDB: Largest compute 2527 load 0.045883 is 13.9% of average load 0.328918 LDB: Average compute 0.012433 is 3.8% of average load 0.328918 LDB: TIME 103619 LOAD: AVG 0.328918 MAX 0.35161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103619 LOAD: AVG 0.328918 MAX 0.35161 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103619 LOAD: AVG 0.328918 MAX 0.348444 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103619 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103619 PRESSURE: 49372500 -181.428 -284.936 -125.569 -284.936 -385.108 266.032 -125.569 266.032 -221.428 GPRESSURE: 49372500 -313.952 -307.238 -49.3541 -0.289455 -227.135 154.218 93.7308 416.363 -167.459 PRESSAVG: 49372500 -36.9516 -67.7698 38.7719 -67.7698 36.7489 -19.6328 38.7719 -19.6328 16.1712 GPRESSAVG: 49372500 -36.1478 -67.7336 37.9003 -68.7176 38.6105 -21.0776 39.8373 -20.4306 15.6803 TIMING: 49372500 CPU: 103621, 0.00979262/step Wall: 103621, 0.00979262/step, 1.70691 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49372500 1935.6487 10325.6248 6850.3646 86.2259 -81612.5222 676.7060 0.0000 0.0000 24377.6050 -37360.3472 309.7938 -61737.9522 -37190.0135 309.1604 -262.6547 -236.1820 350834.9082 5.3228 6.0477 PRESSURE: 49373000 345.602 129.641 -226.974 129.641 -149.936 4.90439 -226.974 4.90439 423.194 GPRESSURE: 49373000 399.293 128.439 -190.634 23.4456 -226.291 -136.083 -170.629 82.3272 467.05 PRESSAVG: 49373000 -19.5686 -5.43422 -92.5825 -5.43422 42.1596 40.4697 -92.5825 40.4697 -9.10758 GPRESSAVG: 49373000 -20.4561 -4.40014 -94.6047 -5.35528 44.482 39.3226 -92.8633 43.002 -8.75271 TIMING: 49373000 CPU: 103626, 0.00979146/step Wall: 103626, 0.00979147/step, 1.70535 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49373000 1905.6083 10323.8230 6851.6523 92.8182 -81487.3971 699.6714 0.0000 0.0000 24469.6550 -37144.1690 310.9636 -61613.8240 -36966.1694 309.2204 206.2865 213.3504 349948.0654 4.4945 5.0911 PRESSURE: 49373500 416.221 59.5849 25.0912 59.5849 -340.883 -155.314 25.0912 -155.314 347.3 GPRESSURE: 49373500 270.6 -48.4105 -156.42 84.1525 -98.0649 -116.253 63.1393 -219.681 275.271 PRESSAVG: 49373500 -35.2845 -56.1971 -83.8807 -56.1971 36.1532 45.2786 -83.8807 45.2786 14.0777 GPRESSAVG: 49373500 -33.1385 -57.0024 -81.2503 -56.8265 34.6272 46.9425 -84.6266 44.1219 13.095 TIMING: 49373500 CPU: 103631, 0.00974385/step Wall: 103631, 0.00974385/step, 1.6957 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49373500 1899.1190 10301.0688 6853.7272 92.9845 -81254.5576 470.5235 0.0000 0.0000 24322.4992 -37314.6355 309.0935 -61637.1347 -37125.0622 310.1453 140.8794 149.2687 351215.8735 4.9822 4.8613 LDB: ============= START OF LOAD BALANCING ============== 103635 LDB: ============== END OF LOAD BALANCING =============== 103635 LDB: =============== DONE WITH MIGRATION ================ 103635 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103635 LDB: Largest compute 2631 load 0.043486 is 13.1% of average load 0.330846 LDB: Average compute 0.012433 is 3.8% of average load 0.330846 LDB: TIME 103635 LOAD: AVG 0.330846 MAX 0.352013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103635 LOAD: AVG 0.330846 MAX 0.352013 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103635 LOAD: AVG 0.330846 MAX 0.349655 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103635 LDB: =============== DONE WITH MIGRATION ================ 103635 Info: useSync: 1 useProxySync: 0 PRESSURE: 49374000 -676.17 -41.26 52.667 -41.26 -473.797 -161.134 52.667 -161.134 4.68234 GPRESSURE: 49374000 -589.15 -25.3722 64.5774 -32.6528 -435.332 -111.435 -11.6822 -181.536 -15.8252 PRESSAVG: 49374000 15.7476 -21.3446 -77.2699 -21.3446 -29.5031 -60.2395 -77.2699 -60.2395 -8.25767 GPRESSAVG: 49374000 14.2557 -23.3104 -77.2786 -20.4494 -30.0371 -60.7599 -75.8042 -60.9943 -8.0294 TIMING: 49374000 CPU: 103635, 0.00971955/step Wall: 103635, 0.00971955/step, 1.69012 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49374000 1856.0314 10367.7629 6791.6279 93.1323 -81034.2519 431.2694 0.0000 0.0000 24209.4006 -37285.0274 307.6562 -61494.4280 -37101.4774 308.7732 -381.7615 -346.7690 351662.2329 -7.3377 -7.9370 PRESSURE: 49374500 -188.517 -219.542 -182.2 -219.542 -39.4225 1.24826 -182.2 1.24826 -319.081 GPRESSURE: 49374500 -58.5985 -50.0428 -218.92 -208.489 -86.4535 -37.0288 -226.02 -91.1769 -300.948 PRESSAVG: 49374500 -14.5163 -22.4418 -41.4828 -22.4418 26.3622 -65.0065 -41.4828 -65.0065 21.3062 GPRESSAVG: 49374500 -13.8883 -22.9084 -41.9939 -22.103 26.0817 -65.0132 -39.7972 -63.5937 20.918 TIMING: 49374500 CPU: 103640, 0.00977214/step Wall: 103640, 0.00977214/step, 1.69791 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49374500 1856.0912 10374.8116 6861.8363 84.5374 -81459.4334 492.2672 0.0000 0.0000 24424.4045 -37365.4853 310.3885 -61789.8897 -37185.4396 308.9385 -182.3402 -148.6666 350594.5232 11.0507 11.0372 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 -533.927 456.817 186.909 456.817 -215.98 160.811 186.909 160.811 -175.551 GPRESSURE: 49375000 -363.896 429.61 137.221 383.434 -326.567 279.236 48.9309 224.513 -156.869 PRESSAVG: 49375000 -30.8147 45.9075 22.1467 45.9075 23.5773 -13.9833 22.1467 -13.9833 -21.8474 GPRESSAVG: 49375000 -31.9231 48.3992 22.3487 45.406 24.9328 -12.7999 19.3295 -14.6194 -21.708 TIMING: 49375000 CPU: 103645, 0.00979582/step Wall: 103645, 0.00979583/step, 1.70066 hours remaining, 3958.523438 MB of memory 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 1863.0224 10474.8763 6876.1120 96.3101 -81054.7762 354.2941 0.0000 0.0000 24380.2537 -37009.9077 309.8274 -61390.1613 -36837.4522 308.8723 -308.4859 -282.4438 350978.4356 -9.6949 -9.5661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49375000 LDB: ============= START OF LOAD BALANCING ============== 103650 LDB: ============== END OF LOAD BALANCING =============== 103650 LDB: =============== DONE WITH MIGRATION ================ 103650 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103651 LDB: Largest compute 100 load 0.042321 is 12.8% of average load 0.329979 LDB: Average compute 0.012469 is 3.8% of average load 0.329979 LDB: TIME 103651 LOAD: AVG 0.329979 MAX 0.354584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103651 LOAD: AVG 0.329979 MAX 0.354584 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103651 LOAD: AVG 0.329979 MAX 0.347987 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103651 LDB: =============== DONE WITH MIGRATION ================ 103651 Info: useSync: 1 useProxySync: 0 PRESSURE: 49375500 433.843 279.566 -133.194 279.566 708.183 202.575 -133.194 202.575 262.229 GPRESSURE: 49375500 441.78 187.826 -135.253 259.696 802.85 -47.4627 -33.5148 77.2408 256.627 PRESSAVG: 49375500 -23.7381 13.4649 45.2247 13.4649 10.7691 -44.6004 45.2247 -44.6004 7.53416 GPRESSAVG: 49375500 -23.5215 13.7019 44.4912 14.4358 10.6989 -45.1965 46.2808 -42.8526 6.69961 TIMING: 49375500 CPU: 103650, 0.00978685/step Wall: 103650, 0.00978685/step, 1.69775 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49375500 1870.8461 10407.2408 6916.0727 86.6713 -81635.1356 811.9449 0.0000 0.0000 24349.3407 -37193.0191 309.4346 -61542.3598 -37009.8427 309.7743 468.0849 500.4190 349802.0463 -1.8116 -2.0410 PRESSURE: 49376000 534.862 281.818 -200.333 281.818 756.169 -64.6645 -200.333 -64.6645 581.637 GPRESSURE: 49376000 440.396 284.119 33.7836 162.56 908.231 -26.4737 -247.927 191.324 608.469 PRESSAVG: 49376000 14.6553 61.1457 32.3553 61.1457 1.28633 -16.4854 32.3553 -16.4854 -2.05891 GPRESSAVG: 49376000 15.463 60.1741 31.9698 61.2551 0.281212 -14.3932 31.1866 -15.862 -2.16251 TIMING: 49376000 CPU: 103655, 0.00979868/step Wall: 103655, 0.00979868/step, 1.69844 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49376000 1881.3430 10410.1091 6877.8426 90.1946 -81249.0800 635.8256 0.0000 0.0000 24575.8809 -36777.8842 312.3135 -61353.7651 -36596.0611 310.9145 624.2226 652.3654 349441.3116 4.6276 4.5272 PRESSURE: 49376500 -317.608 -58.953 30.5627 -58.953 138.611 -395.215 30.5627 -395.215 -496.327 GPRESSURE: 49376500 -354.573 -127.67 -161.769 -75.1623 252.568 -385.985 -65.373 -320.348 -502.474 PRESSAVG: 49376500 -14.0973 2.12289 11.9788 2.12289 -31.7935 24.6505 11.9788 24.6505 -19.6264 GPRESSAVG: 49376500 -13.0422 1.58611 11.5719 2.38584 -30.9473 23.1987 10.2001 26.521 -20.2091 TIMING: 49376500 CPU: 103660, 0.00988301/step Wall: 103660, 0.00988301/step, 1.71168 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49376500 1908.6056 10490.4412 6915.3470 91.8824 -81328.6709 606.0677 0.0000 0.0000 24686.0521 -36630.2749 313.7136 -61316.3269 -36452.1460 311.4956 -225.1078 -201.4931 350788.0486 -21.8391 -21.3995 LDB: ============= START OF LOAD BALANCING ============== 103666 LDB: ============== END OF LOAD BALANCING =============== 103666 LDB: =============== DONE WITH MIGRATION ================ 103666 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103666 LDB: Largest compute 2527 load 0.044363 is 13.5% of average load 0.329683 LDB: Average compute 0.012458 is 3.8% of average load 0.329683 LDB: TIME 103666 LOAD: AVG 0.329683 MAX 0.354182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103666 LOAD: AVG 0.329683 MAX 0.354182 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103666 LOAD: AVG 0.329683 MAX 0.34899 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103666 LDB: =============== DONE WITH MIGRATION ================ 103666 Info: useSync: 1 useProxySync: 0 PRESSURE: 49377000 -232.839 -51.9613 -100.783 -51.9613 -51.8712 -151.526 -100.783 -151.526 163.824 GPRESSURE: 49377000 -262.226 57.2301 74.1297 -102.706 -16.8832 -133.583 160.7 -135.073 228.668 PRESSAVG: 49377000 14.2289 -10.6949 4.36848 -10.6949 -39.6249 -38.0723 4.36848 -38.0723 5.07929 GPRESSAVG: 49377000 12.0649 -10.8445 6.26351 -11.4044 -40.3741 -36.7805 7.01623 -39.6889 5.19768 TIMING: 49377000 CPU: 103665, 0.00980051/step Wall: 103665, 0.00980051/step, 1.69603 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49377000 1926.9739 10441.8582 6928.5822 98.0710 -81103.1946 484.8653 0.0000 0.0000 24370.1782 -36852.6658 309.6994 -61222.8440 -36679.0202 311.4494 -40.2955 -16.8137 350346.8518 -6.7722 -7.7038 PRESSURE: 49377500 -64.8069 -219.096 -119.53 -219.096 94.2385 -263.384 -119.53 -263.384 -256.459 GPRESSURE: 49377500 43.0614 -144.236 -156.554 -130.27 87.8299 -111.597 -119.501 -305.743 -336.756 PRESSAVG: 49377500 -3.93211 34.9852 6.21034 34.9852 27.3382 -46.126 6.21034 -46.126 -19.6533 GPRESSAVG: 49377500 -4.14857 34.7929 5.97896 34.1444 30.0463 -44.8429 4.25283 -46.9543 -19.5045 TIMING: 49377500 CPU: 103670, 0.00981035/step Wall: 103670, 0.00981035/step, 1.69637 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49377500 1889.1535 10550.8893 6884.8201 87.1504 -80979.1434 204.8789 0.0000 0.0000 24466.5455 -36895.7056 310.9240 -61362.2511 -36724.5182 310.9178 -75.6759 -68.6214 349241.4775 1.2509 2.1311 PRESSURE: 49378000 63.2672 46.1232 -125.02 46.1232 241.787 368.505 -125.02 368.505 64.0297 GPRESSURE: 49378000 120.165 160.704 -42.4873 90.7451 215.958 353.325 -235.282 297.086 10.558 PRESSAVG: 49378000 -63.0236 40.7078 38.5947 40.7078 38.1994 -35.0332 38.5947 -35.0332 -6.14862 GPRESSAVG: 49378000 -62.718 40.0319 39.9827 40.4812 39.814 -36.0198 40.6476 -35.0921 -5.98654 TIMING: 49378000 CPU: 103675, 0.0098666/step Wall: 103675, 0.0098666/step, 1.70473 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49378000 1979.0854 10642.4582 6931.3698 91.4619 -81516.4384 575.2167 0.0000 0.0000 24396.8773 -36899.9690 310.0387 -61296.8463 -36723.5471 311.4153 123.0280 115.5603 348694.7930 -10.3243 -9.6302 PRESSURE: 49378500 -214.998 55.1405 -109.201 55.1405 382.776 66.5535 -109.201 66.5535 -249.394 GPRESSURE: 49378500 -103.57 11.8089 49.5614 104.646 251.491 154.421 -16.566 -205.53 -175.622 PRESSAVG: 49378500 5.676 64.8407 9.77673 64.8407 -24.4306 11.6515 9.77673 11.6515 -11.0459 GPRESSAVG: 49378500 5.39425 65.4896 7.53324 64.1021 -25.7968 12.5624 10.8703 8.73472 -9.79413 TIMING: 49378500 CPU: 103680, 0.00981087/step Wall: 103680, 0.00981087/step, 1.69374 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49378500 1946.0492 10450.9890 6895.5247 95.0086 -81085.0784 426.9309 0.0000 0.0000 24360.2095 -36910.3664 309.5727 -61270.5760 -36725.4410 310.9582 -27.2054 -9.2338 350980.8962 -9.9335 -10.0656 LDB: ============= START OF LOAD BALANCING ============== 103682 LDB: ============== END OF LOAD BALANCING =============== 103682 LDB: =============== DONE WITH MIGRATION ================ 103682 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103682 LDB: Largest compute 100 load 0.045606 is 13.8% of average load 0.331370 LDB: Average compute 0.012472 is 3.8% of average load 0.331370 LDB: TIME 103682 LOAD: AVG 0.33137 MAX 0.355971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103682 LOAD: AVG 0.33137 MAX 0.355971 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103682 LOAD: AVG 0.33137 MAX 0.35064 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103682 LDB: =============== DONE WITH MIGRATION ================ 103682 Info: useSync: 1 useProxySync: 0 PRESSURE: 49379000 89.3174 -201.198 -35.9063 -201.198 134.214 137.115 -35.9063 137.115 360.449 GPRESSURE: 49379000 31.9128 -128.918 -48.2805 -281.091 257.965 217.186 19.4786 -100.17 404.99 PRESSAVG: 49379000 -24.4095 13.2434 31.6655 13.2434 21.6511 -6.62968 31.6655 -6.62968 -29.6477 GPRESSAVG: 49379000 -23.0441 13.7295 32.542 12.8154 22.3433 -4.88122 31.5293 -6.23311 -28.8741 TIMING: 49379000 CPU: 103685, 0.00976422/step Wall: 103685, 0.00976422/step, 1.68433 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49379000 1848.2218 10390.6913 6939.1180 101.4641 -81577.0427 738.6777 0.0000 0.0000 24127.8774 -37430.9924 306.6202 -61558.8699 -37255.8951 309.7905 194.6601 231.6223 350064.9679 -10.8020 -9.8583 PRESSURE: 49379500 -275.632 511.239 -239.588 511.239 -220.505 -96.6661 -239.588 -96.6661 384.749 GPRESSURE: 49379500 -225.411 535.572 -377.908 496.114 -224.995 -92.6704 -220.31 -2.73689 353.405 PRESSAVG: 49379500 -55.1776 82.2266 6.84648 82.2266 -17.5415 25.2532 6.84648 25.2532 -22.0951 GPRESSAVG: 49379500 -53.2747 81.1161 6.56705 83.2165 -17.0322 25.2123 8.34341 26.8584 -21.6808 TIMING: 49379500 CPU: 103689, 0.00972327/step Wall: 103689, 0.00972327/step, 1.67591 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49379500 1888.2246 10385.4483 6911.8337 82.5928 -81369.8584 431.8874 0.0000 0.0000 24365.9201 -37303.9514 309.6453 -61669.8715 -37115.0714 308.9826 -37.1295 -32.3335 350304.5735 -31.6047 -30.6626 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 178.624 80.636 140.724 80.636 -495.596 59.5283 140.724 59.5283 -177.749 GPRESSURE: 49380000 129.735 98.7819 260.031 176.807 -357.715 81.2956 12.7122 45.145 -226.283 PRESSAVG: 49380000 14.9056 15.4268 -31.7285 15.4268 6.5974 29.2615 -31.7285 29.2615 -2.31534 GPRESSAVG: 49380000 12.1082 16.5407 -30.932 14.7068 8.18998 29.6726 -34.5952 27.365 -4.34937 TIMING: 49380000 CPU: 103694, 0.00974596/step Wall: 103694, 0.00974596/step, 1.67847 hours remaining, 3958.523438 MB of memory 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 1888.3766 10373.9477 6861.6634 86.6105 -81395.0347 528.6687 0.0000 0.0000 24324.4750 -37331.2928 309.1186 -61655.7679 -37149.7917 309.5492 -164.9068 -151.4209 350818.4693 6.3959 5.3163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49380000 LDB: ============= START OF LOAD BALANCING ============== 103697 LDB: ============== END OF LOAD BALANCING =============== 103697 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103697 LDB: ============= START OF LOAD BALANCING ============== 103698 LDB: Largest compute 2514 load 0.043388 is 13.1% of average load 0.330082 LDB: Average compute 0.012457 is 3.8% of average load 0.330082 LDB: TIME 103698 LOAD: AVG 0.330082 MAX 0.355977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103698 LOAD: AVG 0.330082 MAX 0.355977 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103698 LOAD: AVG 0.330082 MAX 0.348634 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103698 LDB: =============== DONE WITH MIGRATION ================ 103698 Info: useSync: 1 useProxySync: 0 PRESSURE: 49380500 328.391 -86.9359 255.3 -86.9359 -2.27019 91.6779 255.3 91.6779 -20.8287 GPRESSURE: 49380500 355.698 -81.5766 117.277 -111.527 127.785 -25.0771 235.284 122.356 -136.991 PRESSAVG: 49380500 -17.6389 -11.2695 62.9057 -11.2695 78.5915 41.7626 62.9057 41.7626 -12.3479 GPRESSAVG: 49380500 -17.8857 -12.0001 61.0817 -12.2359 79.2507 41.4984 63.5557 43.81 -12.3783 TIMING: 49380500 CPU: 103699, 0.00979565/step Wall: 103699, 0.00979565/step, 1.68567 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49380500 1909.7479 10478.9838 6905.7392 100.7065 -81947.8958 811.9662 0.0000 0.0000 24282.2140 -37458.5382 308.5815 -61740.7522 -37282.1092 309.3172 101.7642 115.4973 350722.6946 16.2016 16.3289 PRESSURE: 49381000 -145.618 -30.3251 145.909 -30.3251 -561.051 63.7238 145.909 63.7238 358.329 GPRESSURE: 49381000 -153.511 4.67794 -44.1183 68.9591 -493.745 199.476 -105.129 49.6999 363.213 PRESSAVG: 49381000 28.0292 15.7301 32.4889 15.7301 -58.7754 17.2375 32.4889 17.2375 -21.6226 GPRESSAVG: 49381000 27.3623 15.6498 32.323 16.24 -59.5294 18.751 33.9014 14.1956 -21.6207 TIMING: 49381000 CPU: 103704, 0.00972802/step Wall: 103704, 0.00972802/step, 1.67268 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49381000 1897.0755 10435.5413 6837.5246 73.1944 -81433.4712 632.6825 0.0000 0.0000 24327.9336 -37229.5194 309.1625 -61557.4530 -37057.0453 308.8107 -116.1130 -94.6810 350624.9783 -17.4563 -17.9293 PRESSURE: 49381500 28.0837 168.348 466.59 168.348 635.908 80.2308 466.59 80.2308 89.4501 GPRESSURE: 49381500 132.882 -62.711 335.009 -3.94177 555.325 118.953 243.558 26.4315 127.562 PRESSAVG: 49381500 -35.1818 52.0962 48.907 52.0962 24.2107 37.7845 48.907 37.7845 -30.116 GPRESSAVG: 49381500 -34.9089 53.3797 47.7802 51.8368 25.9155 36.0406 51.3757 41.5176 -31.7851 TIMING: 49381500 CPU: 103709, 0.00979642/step Wall: 103709, 0.00979642/step, 1.68308 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49381500 1880.1037 10534.7512 6876.2866 105.8453 -81481.3568 790.9730 0.0000 0.0000 24297.4252 -36995.9718 308.7748 -61293.3969 -36818.7578 309.1498 251.1473 271.9230 349627.0517 -13.6957 -13.5928 LDB: ============= START OF LOAD BALANCING ============== 103713 LDB: ============== END OF LOAD BALANCING =============== 103713 LDB: =============== DONE WITH MIGRATION ================ 103713 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103713 LDB: Largest compute 2514 load 0.044478 is 13.5% of average load 0.330253 LDB: Average compute 0.012440 is 3.8% of average load 0.330253 LDB: TIME 103713 LOAD: AVG 0.330253 MAX 0.358778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103713 LOAD: AVG 0.330253 MAX 0.358778 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103713 LOAD: AVG 0.330253 MAX 0.349506 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103713 LDB: =============== DONE WITH MIGRATION ================ 103713 Info: useSync: 1 useProxySync: 0 PRESSURE: 49382000 266.303 -189.193 183.97 -189.193 366.076 -120.327 183.97 -120.327 14.9094 GPRESSURE: 49382000 284.981 -132.14 262.882 62.8726 322.022 -90.6273 165.474 -60.1721 62.9023 PRESSAVG: 49382000 -10.3924 14.2507 2.86121 14.2507 8.48538 30.0191 2.86121 30.0191 9.67633 GPRESSAVG: 49382000 -10.4737 13.1888 5.15871 14.5025 8.60913 29.9457 2.43451 29.567 9.12599 TIMING: 49382000 CPU: 103714, 0.00981953/step Wall: 103714, 0.00981953/step, 1.68569 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49382000 1932.8616 10493.8580 6875.2896 75.9478 -81533.2086 577.3808 0.0000 0.0000 24425.1864 -37152.6842 310.3984 -61577.8706 -36986.8447 310.6699 215.7626 223.3017 350218.1568 2.5898 2.4205 PRESSURE: 49382500 401.59 254.872 302.182 254.872 126.44 512.663 302.182 512.663 716.27 GPRESSURE: 49382500 407.517 239.674 169.437 -1.80396 382.578 679.406 433.865 401.58 496.185 PRESSAVG: 49382500 -14.6704 34.0893 -6.2583 34.0893 3.39909 87.4717 -6.2583 87.4717 9.585 GPRESSAVG: 49382500 -12.553 35.5924 -6.8965 33.2354 1.09212 86.9524 -5.60142 88.1575 9.13502 TIMING: 49382500 CPU: 103719, 0.00979141/step Wall: 103719, 0.00979141/step, 1.6795 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49382500 1900.0358 10302.7867 6923.6285 85.7647 -81775.6539 1000.0320 0.0000 0.0000 24343.8158 -37219.5904 309.3644 -61563.4062 -37044.6029 309.8022 414.7667 428.7603 350882.4631 -0.5621 -0.7753 PRESSURE: 49383000 -291.936 263.26 -20.81 263.26 -522.343 322.984 -20.81 322.984 0.104353 GPRESSURE: 49383000 -375.045 61.5734 -32.0102 289.298 -423.936 214.688 -48.6641 487.101 31.0951 PRESSAVG: 49383000 -23.4999 68.1945 78.7431 68.1945 -30.2282 54.3896 78.7431 54.3896 -1.84446 GPRESSAVG: 49383000 -24.5458 67.6443 77.8673 67.4413 -29.1369 52.0969 78.9026 54.2928 -1.19761 TIMING: 49383000 CPU: 103724, 0.00978258/step Wall: 103724, 0.00978258/step, 1.67663 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49383000 1908.5652 10363.1801 6901.8619 94.2947 -81575.4466 584.2517 0.0000 0.0000 24496.1856 -37227.1073 311.3007 -61723.2929 -37048.4330 309.7507 -271.3917 -255.9618 351724.0048 -18.5242 -18.2934 LDB: ============= START OF LOAD BALANCING ============== 103729 LDB: ============== END OF LOAD BALANCING =============== 103729 LDB: =============== DONE WITH MIGRATION ================ 103729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103729 LDB: Largest compute 2527 load 0.044087 is 13.4% of average load 0.329552 LDB: Average compute 0.012454 is 3.8% of average load 0.329552 LDB: TIME 103729 LOAD: AVG 0.329552 MAX 0.358055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103729 LOAD: AVG 0.329552 MAX 0.358055 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103729 LOAD: AVG 0.329552 MAX 0.349056 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103729 LDB: =============== DONE WITH MIGRATION ================ 103729 Info: useSync: 1 useProxySync: 0 PRESSURE: 49383500 129.302 119.098 146.871 119.098 396.449 4.96427 146.871 4.96427 597.665 GPRESSURE: 49383500 152.949 -29.2532 103.673 89.411 338.332 -68.6203 19.5193 -142.006 679.708 PRESSAVG: 49383500 40.9914 44.1332 -6.65254 44.1332 -20.5026 25.0499 -6.65254 25.0499 -29.8161 GPRESSAVG: 49383500 41.2678 43.1561 -5.80443 42.6437 -22.024 23.9131 -6.86465 24.1793 -29.054 TIMING: 49383500 CPU: 103728, 0.00980213/step Wall: 103728, 0.00980213/step, 1.67862 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49383500 1928.8429 10421.1264 6903.0656 92.4439 -81676.5850 751.3286 0.0000 0.0000 24299.6516 -37280.1260 308.8031 -61579.7775 -37097.4552 309.5200 374.4721 390.3297 349277.5947 -3.1091 -3.2700 PRESSURE: 49384000 662.615 392.842 240.648 392.842 130.622 -65.2863 240.648 -65.2863 1088.75 GPRESSURE: 49384000 589.042 245.041 49.2232 341.923 376.607 -173.923 293.196 1.10635 1001.44 PRESSAVG: 49384000 19.948 78.9261 -2.62078 78.9261 2.69387 9.63084 -2.62078 9.63084 30.3698 GPRESSAVG: 49384000 18.9269 78.9639 -4.95243 80.2901 3.46732 12.1265 0.494305 9.5768 30.6208 TIMING: 49384000 CPU: 103733, 0.00972762/step Wall: 103733, 0.00972762/step, 1.6645 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49384000 1839.5972 10420.4588 6871.3574 110.2620 -81777.4549 907.4337 0.0000 0.0000 24417.1016 -37211.2443 310.2957 -61628.3459 -37020.4732 308.9844 627.3298 655.6951 348931.3656 17.6705 17.6717 PRESSURE: 49384500 -194.362 217.411 348.565 217.411 -74.4856 -24.9485 348.565 -24.9485 145.71 GPRESSURE: 49384500 -45.5971 215.19 261.148 39.0865 -80.9109 -113.732 51.8316 88.791 95.6422 PRESSAVG: 49384500 -18.2792 47.1879 -18.5352 47.1879 -49.2382 2.85207 -18.5352 2.85207 -10.505 GPRESSAVG: 49384500 -17.9305 45.7304 -16.7415 46.1076 -51.2375 3.17323 -18.061 2.25614 -8.89803 TIMING: 49384500 CPU: 103738, 0.00979385/step Wall: 103738, 0.00979385/step, 1.67448 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49384500 1925.0680 10409.3820 6867.9298 96.1180 -81285.3066 500.2685 0.0000 0.0000 24478.0572 -37008.4831 311.0703 -61486.5403 -36816.9242 310.3324 -41.0461 -10.2886 349545.9810 -26.0075 -26.0220 LDB: ============= START OF LOAD BALANCING ============== 103744 LDB: ============== END OF LOAD BALANCING =============== 103744 LDB: =============== DONE WITH MIGRATION ================ 103744 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103745 LDB: Largest compute 100 load 0.046368 is 14.0% of average load 0.330374 LDB: Average compute 0.012456 is 3.8% of average load 0.330374 LDB: TIME 103745 LOAD: AVG 0.330374 MAX 0.360019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103745 LOAD: AVG 0.330374 MAX 0.360019 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103745 LOAD: AVG 0.330374 MAX 0.349923 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103745 LDB: =============== DONE WITH MIGRATION ================ 103745 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 343.65 -44.4305 158.851 -44.4305 -8.25418 186.283 158.851 186.283 9.94157 GPRESSURE: 49385000 340.26 21.0789 281.452 -180.285 26.8384 236.032 77.8017 64.9736 -41.1614 PRESSAVG: 49385000 -39.2547 80.7362 8.19461 80.7362 0.557126 20.6798 8.19461 20.6798 -15.3145 GPRESSAVG: 49385000 -38.5556 83.5487 7.09588 80.4679 1.07879 21.0118 9.07126 20.1802 -16.1429 TIMING: 49385000 CPU: 103743, 0.00982253/step Wall: 103743, 0.00982253/step, 1.67802 hours remaining, 3958.523438 MB of memory 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 1924.3624 10467.8419 6903.6627 88.2408 -81520.1519 508.0242 0.0000 0.0000 24073.2084 -37554.8115 305.9255 -61628.0199 -37382.2179 309.7487 115.1124 108.6457 349561.9027 -18.0040 -17.8732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49385000 PRESSURE: 49385500 -73.6481 423.146 61.5487 423.146 -270.097 -78.3941 61.5487 -78.3941 -503.786 GPRESSURE: 49385500 -260.051 356.712 93.6692 428.075 -223.791 -264.741 36.696 -316.22 -356.044 PRESSAVG: 49385500 13.862 87.5087 76.3516 87.5087 25.6473 46.5916 76.3516 46.5916 4.11334 GPRESSAVG: 49385500 11.4901 86.3431 76.3192 87.0612 24.2321 47.7967 79.7123 44.2211 4.95677 TIMING: 49385500 CPU: 103748, 0.0098295/step Wall: 103748, 0.0098295/step, 1.67784 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49385500 1953.4730 10493.9131 6864.0107 90.4067 -81354.1955 398.9965 0.0000 0.0000 24228.0791 -37325.3164 307.8936 -61553.3955 -37149.4608 309.5353 -282.5103 -279.9621 350411.8007 14.5409 13.5597 PRESSURE: 49386000 322.319 -106.023 231.477 -106.023 -747.238 -34.4542 231.477 -34.4542 45.8556 GPRESSURE: 49386000 322.07 -110.28 257.651 -90.9653 -730.676 224.639 200.664 -24.1154 122.202 PRESSAVG: 49386000 -39.0593 41.085 34.3028 41.085 -29.1631 52.2028 34.3028 52.2028 44.1524 GPRESSAVG: 49386000 -39.1302 41.7961 35.8083 39.9145 -28.5 53.0224 32.4027 53.2981 43.0815 TIMING: 49386000 CPU: 103753, 0.00975225/step Wall: 103753, 0.00975225/step, 1.6633 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49386000 1905.7429 10516.2098 6939.9796 93.7251 -81537.3348 781.6315 0.0000 0.0000 24395.6664 -36904.3795 310.0233 -61300.0458 -36723.0196 310.5862 -126.3545 -95.4680 349735.5245 -8.0233 -8.1829 PRESSURE: 49386500 94.2009 177.352 -142.892 177.352 630.918 -81.2032 -142.892 -81.2032 173.706 GPRESSURE: 49386500 192.696 253.869 26.215 251.885 559.668 -81.8748 -150.772 -104.27 200.53 PRESSAVG: 49386500 55.5415 48.3501 36.0227 48.3501 22.0589 31.4386 36.0227 31.4386 -15.2076 GPRESSAVG: 49386500 55.5489 48.4748 35.0615 48.8633 22.4195 31.015 38.3285 32.8464 -17.3133 TIMING: 49386500 CPU: 103758, 0.00972869/step Wall: 103758, 0.00972869/step, 1.65793 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49386500 1910.4534 10541.5895 6926.3774 101.0289 -81572.0523 719.9126 0.0000 0.0000 24416.5934 -36956.0973 310.2892 -61372.6906 -36785.4775 311.3742 299.6083 317.6313 349795.4258 20.7976 20.2184 LDB: ============= START OF LOAD BALANCING ============== 103760 LDB: ============== END OF LOAD BALANCING =============== 103760 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103760 LDB: ============= START OF LOAD BALANCING ============== 103760 LDB: Largest compute 2528 load 0.044261 is 13.4% of average load 0.329361 LDB: Average compute 0.012453 is 3.8% of average load 0.329361 LDB: TIME 103760 LOAD: AVG 0.329361 MAX 0.358081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103760 LOAD: AVG 0.329361 MAX 0.358081 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103760 LOAD: AVG 0.329361 MAX 0.348753 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103760 LDB: =============== DONE WITH MIGRATION ================ 103760 Info: useSync: 1 useProxySync: 0 PRESSURE: 49387000 -146.809 -406.132 -243.879 -406.132 -5.08333 -77.1292 -243.879 -77.1292 474.044 GPRESSURE: 49387000 62.2133 -299.969 -184.246 -195.066 48.6494 -94.649 -214.37 -294.986 278.691 PRESSAVG: 49387000 93.0933 14.6481 59.2485 14.6481 -33.4687 3.19881 59.2485 3.19881 31.1136 GPRESSAVG: 49387000 93.604 14.0053 59.0432 14.1873 -33.0393 2.97884 61.5895 2.22878 31.0383 TIMING: 49387000 CPU: 103763, 0.00981456/step Wall: 103763, 0.00981456/step, 1.6712 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49387000 1898.9659 10408.2546 6885.8344 87.9262 -81518.8186 594.9602 0.0000 0.0000 24430.0337 -37212.8436 310.4600 -61642.8773 -37032.4704 311.0367 107.3840 129.8513 351867.1079 30.2461 30.5344 PRESSURE: 49387500 -241.455 -135.409 101.997 -135.409 -382.575 122.289 101.997 122.289 -214.468 GPRESSURE: 49387500 -293.648 -246.788 -46.9591 -52.2767 -371.173 95.3303 200.281 139.501 -107.709 PRESSAVG: 49387500 17.4376 -4.1527 -57.6656 -4.1527 -25.9007 -22.6832 -57.6656 -22.6832 -38.3602 GPRESSAVG: 49387500 17.2916 -4.72535 -59.1842 -5.41929 -25.9413 -22.4223 -56.3698 -22.6431 -37.4841 TIMING: 49387500 CPU: 103768, 0.00977424/step Wall: 103768, 0.00977424/step, 1.66298 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49387500 1959.7460 10363.0420 6895.3745 94.2357 -81677.9459 657.2129 0.0000 0.0000 24405.5421 -37302.7927 310.1488 -61708.3348 -37125.7115 309.9992 -279.4992 -257.5099 350367.0672 -15.6078 -15.3779 PRESSURE: 49388000 -210.391 138.139 -186.083 138.139 -93.965 -156.922 -186.083 -156.922 -366.995 GPRESSURE: 49388000 -328.979 138.924 -310.861 143.961 73.4895 -252.28 -57.9194 -296.462 -368.832 PRESSAVG: 49388000 -38.747 40.9828 5.80105 40.9828 -16.3827 22.4094 5.80105 22.4094 -12.8118 GPRESSAVG: 49388000 -39.915 43.1742 6.31763 41.9318 -14.9279 22.157 5.63202 22.1049 -13.1504 TIMING: 49388000 CPU: 103773, 0.00978713/step Wall: 103773, 0.00978712/step, 1.66381 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49388000 1910.1096 10310.3471 6921.9247 97.5581 -81317.0859 531.3238 0.0000 0.0000 24300.7002 -37245.1224 308.8165 -61545.8225 -37059.6872 309.1694 -223.7838 -208.1072 351135.3495 -22.6472 -22.6644 LDB: ============= START OF LOAD BALANCING ============== 103776 LDB: ============== END OF LOAD BALANCING =============== 103776 LDB: =============== DONE WITH MIGRATION ================ 103776 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103776 LDB: Largest compute 2528 load 0.045701 is 13.8% of average load 0.330627 LDB: Average compute 0.012439 is 3.8% of average load 0.330627 LDB: TIME 103776 LOAD: AVG 0.330627 MAX 0.355177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103776 LOAD: AVG 0.330627 MAX 0.355177 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103776 LOAD: AVG 0.330627 MAX 0.350136 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103776 LDB: =============== DONE WITH MIGRATION ================ 103776 Info: useSync: 1 useProxySync: 0 PRESSURE: 49388500 90.2341 376.314 6.52712 376.314 -411.132 -151.726 6.52712 -151.726 -505.598 GPRESSURE: 49388500 3.12755 305.981 -102.315 270.711 -322.015 -63.0128 -207.102 -28.2716 -481.626 PRESSAVG: 49388500 13.4602 32.41 -3.78157 32.41 0.502625 35.1423 -3.78157 35.1423 -9.06863 GPRESSAVG: 49388500 12.8997 31.9632 -1.2163 33.1118 0.205071 34.1521 -4.22743 39.0205 -7.76289 TIMING: 49388500 CPU: 103777, 0.00981763/step Wall: 103777, 0.00981763/step, 1.66763 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49388500 1877.3004 10410.2892 6881.1966 89.5141 -81219.9648 524.4411 0.0000 0.0000 24340.7606 -37096.4628 309.3256 -61437.2234 -36914.9475 309.8702 -275.4988 -266.8378 351029.7791 1.6314 1.7806 PRESSURE: 49389000 -256.252 -34.6642 230.03 -34.6642 180.146 -33.5145 230.03 -33.5145 662.886 GPRESSURE: 49389000 -247.331 -125.971 134.745 131.915 219.772 -103.852 313.022 102.886 670.796 PRESSAVG: 49389000 14.6684 -13.1106 -29.6898 -13.1106 14.5114 -13.0462 -29.6898 -13.0462 -7.62927 GPRESSAVG: 49389000 15.5872 -13.0379 -29.3016 -15.0768 15.0723 -11.8187 -31.9665 -13.4294 -7.34307 TIMING: 49389000 CPU: 103782, 0.00975686/step Wall: 103782, 0.00975686/step, 1.65596 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49389000 1817.1261 10379.5334 6922.2869 83.5827 -81460.5860 671.8043 0.0000 0.0000 24413.5995 -37172.6531 310.2512 -61586.2526 -36995.6082 310.4362 195.5931 214.4124 349471.1529 7.1835 7.7722 PRESSURE: 49389500 -323.207 -197.161 -110.884 -197.161 -308.505 -137.545 -110.884 -137.545 -484.902 GPRESSURE: 49389500 -374.903 -326.18 -214.325 -118.313 -198.026 -153.927 49.5167 -74.1189 -436.197 PRESSAVG: 49389500 46.4636 -11.3626 80.6196 -11.3626 -24.6149 48.0358 80.6196 48.0358 -8.52687 GPRESSAVG: 49389500 43.9484 -10.6487 81.3972 -11.7197 -22.6287 47.273 79.595 46.2181 -8.91733 TIMING: 49389500 CPU: 103787, 0.00969008/step Wall: 103787, 0.00969008/step, 1.64328 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49389500 1934.1754 10460.6718 6899.4758 82.0317 -81736.9778 854.2101 0.0000 0.0000 24534.3708 -36972.0423 311.7860 -61506.4131 -36801.3056 309.7597 -372.2048 -336.3754 352103.6275 4.4406 4.1341 LDB: ============= START OF LOAD BALANCING ============== 103791 LDB: ============== END OF LOAD BALANCING =============== 103791 LDB: =============== DONE WITH MIGRATION ================ 103791 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103792 LDB: Largest compute 2528 load 0.046397 is 14.1% of average load 0.329169 LDB: Average compute 0.012422 is 3.8% of average load 0.329169 LDB: TIME 103792 LOAD: AVG 0.329169 MAX 0.351205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103792 LOAD: AVG 0.329169 MAX 0.351205 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103792 LOAD: AVG 0.329169 MAX 0.348376 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103792 LDB: =============== DONE WITH MIGRATION ================ 103792 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49390000 WRITING COORDINATES TO RESTART FILE AT STEP 49390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49390000 -49.2666 242.016 -166.196 242.016 142.202 68.5124 -166.196 68.5124 228.139 GPRESSURE: 49390000 -103.582 20.1688 52.0799 88.5338 199.413 83.7134 -163.05 39.9508 241.933 PRESSAVG: 49390000 -46.3055 60.1263 43.9996 60.1263 97.7101 9.10265 43.9996 9.10265 -8.11678 GPRESSAVG: 49390000 -45.4026 60.8241 45.3267 59.9818 96.7565 10.8861 45.1426 8.71503 -6.25808 TIMING: 49390000 CPU: 103792, 0.0097147/step Wall: 103792, 0.0097147/step, 1.6461 hours remaining, 3958.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49390000 1944.2443 10577.4647 6892.9899 85.9776 -81391.7413 514.7442 0.0000 0.0000 24431.3015 -36945.0191 310.4762 -61376.3205 -36765.5300 310.5403 107.0247 112.5880 351066.9876 14.4293 15.0319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49390000 WRITING VELOCITIES TO RESTART FILE AT STEP 49390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49390500 -136.144 -180.98 -40.5789 -180.98 27.4052 114.037 -40.5789 114.037 -195.251 GPRESSURE: 49390500 -211.127 -30.071 73.6856 -239.272 239.974 186.063 -181.834 128.583 -249.807 PRESSAVG: 49390500 -7.14646 38.7493 28.333 38.7493 9.85555 26.1958 28.333 26.1958 -1.91236 GPRESSAVG: 49390500 -8.59035 38.538 28.9808 40.4322 10.2093 26.3875 29.399 26.4062 -1.69404 TIMING: 49390500 CPU: 103797, 0.00976083/step Wall: 103797, 0.00976083/step, 1.65256 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49390500 1839.3973 10375.7188 6897.7983 76.1591 -81486.1819 729.3299 0.0000 0.0000 24549.2025 -37018.5759 311.9745 -61567.7785 -36830.6200 311.0485 -101.3297 -73.6532 351629.6848 0.2656 -0.0250 PRESSURE: 49391000 260.593 37.6712 117.523 37.6712 742.739 -156.091 117.523 -156.091 314.004 GPRESSURE: 49391000 427.796 51.6903 178.813 24.6183 701.391 -21.9407 26.2288 -37.388 308.361 PRESSAVG: 49391000 30.788 -12.9712 25.2911 -12.9712 -3.63451 42.6733 25.2911 42.6733 2.34745 GPRESSAVG: 49391000 29.0205 -11.3667 25.5083 -13.019 -3.90946 40.3008 25.6268 44.5334 4.76903 TIMING: 49391000 CPU: 103802, 0.00967987/step Wall: 103802, 0.00967987/step, 1.63751 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49391000 1961.7301 10511.1356 6841.2890 92.3284 -81406.8818 633.4750 0.0000 0.0000 24422.3009 -36944.6227 310.3618 -61366.9237 -36776.5302 310.8608 439.1121 479.1825 349582.9953 9.8337 9.9600 LDB: ============= START OF LOAD BALANCING ============== 103807 LDB: ============== END OF LOAD BALANCING =============== 103807 LDB: =============== DONE WITH MIGRATION ================ 103807 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103807 LDB: Largest compute 2528 load 0.046061 is 14.0% of average load 0.329882 LDB: Average compute 0.012379 is 3.8% of average load 0.329882 LDB: TIME 103807 LOAD: AVG 0.329882 MAX 0.354307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103807 LOAD: AVG 0.329882 MAX 0.354307 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103807 LOAD: AVG 0.329882 MAX 0.346649 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103807 LDB: =============== DONE WITH MIGRATION ================ 103807 Info: useSync: 1 useProxySync: 0 PRESSURE: 49391500 108.984 -172.462 83.2182 -172.462 -146.574 81.2161 83.2182 81.2161 271.097 GPRESSURE: 49391500 93.5154 -44.8907 62.3703 53.8266 -39.8378 148.221 106.066 71.4624 250.014 PRESSAVG: 49391500 55.8172 -22.8826 -9.58215 -22.8826 -41.5312 63.6825 -9.58215 63.6825 33.3736 GPRESSAVG: 49391500 56.1384 -21.6201 -7.31631 -22.6581 -41.0045 63.4436 -9.07102 64.0983 33.4477 TIMING: 49391500 CPU: 103807, 0.00972249/step Wall: 103807, 0.00972249/step, 1.64337 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49391500 1917.2332 10476.5812 6907.3109 93.4938 -81319.8491 823.8512 0.0000 0.0000 24312.3658 -36789.0129 308.9647 -61101.3787 -36615.0544 310.6992 77.8358 101.2305 352407.2955 15.8865 16.1939 PRESSURE: 49392000 272.087 393.395 -229.974 393.395 -144.036 -276.368 -229.974 -276.368 -71.6001 GPRESSURE: 49392000 218.969 486.926 -285.207 453.481 -35.6069 -367.995 -222.792 -97.0985 -69.1649 PRESSAVG: 49392000 20.468 31.2469 35.5562 31.2469 -66.6405 -27.2638 35.5562 -27.2638 2.43979 GPRESSAVG: 49392000 18.1385 27.9415 36.3263 34.0874 -67.241 -27.0155 35.7086 -27.4666 3.11959 TIMING: 49392000 CPU: 103811, 0.00968123/step Wall: 103811, 0.00968123/step, 1.63505 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49392000 1907.7600 10380.1296 6927.5191 82.5490 -81518.5338 585.7142 0.0000 0.0000 24531.9621 -37102.8999 311.7554 -61634.8620 -36928.8598 310.9294 18.8172 38.0656 351423.7704 -14.5776 -15.3276 PRESSURE: 49392500 331.698 -53.2875 -139.6 -53.2875 502.422 -327.236 -139.6 -327.236 7.64718 GPRESSURE: 49392500 299.977 -20.1478 -25.0401 20.5781 550.046 -361.658 -199.097 -349.176 33.8257 PRESSAVG: 49392500 -4.17904 50.5194 62.6877 50.5194 4.20717 -41.9228 62.6877 -41.9228 20.8047 GPRESSAVG: 49392500 -2.59014 52.5156 62.1128 49.7183 4.116 -42.2273 62.7908 -43.8165 19.9883 TIMING: 49392500 CPU: 103816, 0.00968984/step Wall: 103816, 0.00968984/step, 1.63516 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49392500 1958.8470 10362.7576 6974.7183 75.0838 -81715.8609 906.7521 0.0000 0.0000 24226.8163 -37210.8858 307.8775 -61437.7021 -37032.4309 309.3612 280.5892 294.6162 351271.9159 6.9443 7.1714 LDB: ============= START OF LOAD BALANCING ============== 103822 LDB: ============== END OF LOAD BALANCING =============== 103822 LDB: =============== DONE WITH MIGRATION ================ 103822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103823 LDB: Largest compute 2527 load 0.045598 is 13.8% of average load 0.331297 LDB: Average compute 0.012452 is 3.8% of average load 0.331297 LDB: TIME 103823 LOAD: AVG 0.331297 MAX 0.364215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103823 LOAD: AVG 0.331297 MAX 0.364215 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103823 LOAD: AVG 0.331297 MAX 0.350782 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103823 LDB: =============== DONE WITH MIGRATION ================ 103823 Info: useSync: 1 useProxySync: 0 PRESSURE: 49393000 -329.69 -122.277 -141.023 -122.277 26.7817 122.537 -141.023 122.537 199.084 GPRESSURE: 49393000 -290.684 -261.525 -177.775 9.27869 142.82 6.08105 50.2938 -42.1633 47.9539 PRESSAVG: 49393000 14.9774 46.4705 53.3222 46.4705 -13.0275 -6.69039 53.3222 -6.69039 27.3083 GPRESSAVG: 49393000 14.5886 45.287 52.5934 46.8908 -13.5027 -5.46703 53.0972 -6.39676 28.3239 TIMING: 49393000 CPU: 103821, 0.0097413/step Wall: 103821, 0.00974131/step, 1.64249 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49393000 1884.3081 10533.6314 6918.7122 98.1070 -81701.6301 795.5127 0.0000 0.0000 24277.1075 -37194.2511 308.5166 -61471.3587 -37021.7439 309.1436 -34.6078 -33.3033 350199.9249 9.7527 9.8033 PRESSURE: 49393500 -130.002 -126.16 90.2784 -126.16 -86.1156 295.596 90.2784 295.596 -80.1441 GPRESSURE: 49393500 -88.3419 -73.9124 50.4584 -116.116 -52.8083 184.865 176.124 152.049 -45.5141 PRESSAVG: 49393500 -39.079 36.4948 -39.258 36.4948 36.133 -39.1419 -39.258 -39.1419 -37.6348 GPRESSAVG: 49393500 -39.8508 37.3749 -38.095 35.578 35.0657 -39.6417 -39.3932 -39.667 -36.4072 TIMING: 49393500 CPU: 103826, 0.00970962/step Wall: 103826, 0.00970962/step, 1.6358 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49393500 1883.3053 10446.7724 6840.1151 82.2978 -81920.8843 1027.5795 0.0000 0.0000 24196.3373 -37444.4769 307.4902 -61640.8142 -37282.8082 308.4316 -98.7539 -62.2214 351662.8646 -13.5269 -13.7308 PRESSURE: 49394000 -539.674 -95.7393 -190.223 -95.7393 -686.83 -13.3998 -190.223 -13.3998 -282.384 GPRESSURE: 49394000 -587.527 42.3807 -186.505 -157.175 -588.619 -95.5608 -104.737 -37.8401 -240.774 PRESSAVG: 49394000 -32.9041 -31.8717 -16.3328 -31.8717 32.5817 -19.204 -16.3328 -19.204 -1.27525 GPRESSAVG: 49394000 -34.0172 -32.3257 -17.1284 -30.8468 31.3293 -19.6135 -15.0233 -19.8424 -1.69912 TIMING: 49394000 CPU: 103831, 0.0096849/step Wall: 103831, 0.0096849/step, 1.63029 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49394000 1925.0561 10486.1755 6903.4762 97.5038 -80990.2264 399.5890 0.0000 0.0000 24362.7341 -36815.6917 309.6048 -61178.4258 -36630.3128 309.0337 -502.9625 -472.3065 352644.2690 -0.5325 -1.4623 PRESSURE: 49394500 -123.51 -37.0739 3.78835 -37.0739 -877.617 -517.562 3.78835 -517.562 -62.0426 GPRESSURE: 49394500 -107.662 -63.2125 6.15687 65.551 -728.043 -421.41 209.211 -416.2 -153.739 PRESSAVG: 49394500 -8.6765 6.8842 -3.5264 6.8842 7.88923 -44.4834 -3.5264 -44.4834 23.4899 GPRESSAVG: 49394500 -7.03999 7.49136 -3.76127 8.39795 8.51952 -45.4791 -3.23138 -43.3128 21.5453 TIMING: 49394500 CPU: 103836, 0.0097152/step Wall: 103836, 0.0097152/step, 1.63404 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49394500 1928.4073 10629.1544 6929.4455 96.0889 -81229.1349 373.7027 0.0000 0.0000 24435.4114 -36836.9247 310.5284 -61272.3361 -36661.1077 310.9552 -354.3896 -329.8146 351496.5741 7.5676 7.6749 LDB: ============= START OF LOAD BALANCING ============== 103838 LDB: ============== END OF LOAD BALANCING =============== 103838 LDB: =============== DONE WITH MIGRATION ================ 103838 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103838 LDB: Largest compute 132 load 0.047503 is 14.4% of average load 0.330420 LDB: Average compute 0.012452 is 3.8% of average load 0.330420 LDB: TIME 103838 LOAD: AVG 0.33042 MAX 0.35394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103838 LOAD: AVG 0.33042 MAX 0.35394 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103838 LOAD: AVG 0.33042 MAX 0.349565 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103838 LDB: =============== DONE WITH MIGRATION ================ 103838 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 -495.755 -183.04 143.765 -183.04 -1.99762 101.538 143.765 101.538 -227.81 GPRESSURE: 49395000 -392.537 74.0156 219.106 -48.1845 15.7938 116.323 126.956 238.714 -225.336 PRESSAVG: 49395000 36.1194 41.803 -3.41849 41.803 39.6763 20.4383 -3.41849 20.4383 -4.79639 GPRESSAVG: 49395000 35.633 40.1509 -4.52457 41.948 41.6934 20.0907 -3.25066 22.3979 -3.96402 TIMING: 49395000 CPU: 103841, 0.00980077/step Wall: 103841, 0.00980077/step, 1.64707 hours remaining, 3958.523438 MB of memory 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 1933.4998 10480.0214 6954.7265 85.8407 -81462.1930 663.7591 0.0000 0.0000 24600.2899 -36744.0557 312.6237 -61344.3455 -36562.6221 311.6146 -241.8544 -200.6931 350426.4693 23.6664 24.4541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49395000 PRESSURE: 49395500 -482.894 -235.39 153.717 -235.39 192.224 29.3041 153.717 29.3041 67.2707 GPRESSURE: 49395500 -417.914 -379.798 133.902 -81.1304 227.651 242.705 215.383 -26.7867 107.666 PRESSAVG: 49395500 9.4567 67.7716 91.3666 67.7716 18.3753 20.0074 91.3666 20.0074 11.7722 GPRESSAVG: 49395500 7.71498 70.5288 91.9403 66.0708 18.5437 19.6154 91.8474 18.5006 12.6251 TIMING: 49395500 CPU: 103845, 0.00961368/step Wall: 103845, 0.00961367/step, 1.6143 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49395500 1900.5165 10525.0645 6920.0858 89.9641 -80891.4225 430.3627 0.0000 0.0000 24489.3872 -36536.0416 311.2143 -61025.4288 -36355.4189 311.6301 -74.4666 -27.5325 353188.8381 13.2014 12.9613 PRESSURE: 49396000 353.141 58.1041 -115.766 58.1041 328.22 153.331 -115.766 153.331 -332.914 GPRESSURE: 49396000 367.681 149.348 -46.4161 -108.558 374.438 27.5033 110.407 68.0164 -345.612 PRESSAVG: 49396000 3.34683 -16.7654 50.5987 -16.7654 53.3922 16.662 50.5987 16.662 10.5394 GPRESSAVG: 49396000 2.3883 -17.7408 51.0894 -17.2193 54.2384 17.4447 48.9793 15.2477 8.79605 TIMING: 49396000 CPU: 103850, 0.00970556/step Wall: 103850, 0.00970556/step, 1.62838 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49396000 1928.3398 10346.2628 6941.8685 84.7944 -81351.5609 688.7802 0.0000 0.0000 24293.9052 -37067.6100 308.7301 -61361.5153 -36895.7559 310.2148 116.1491 132.1691 351313.9538 22.4261 21.8076 LDB: ============= START OF LOAD BALANCING ============== 103853 LDB: ============== END OF LOAD BALANCING =============== 103853 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103853 LDB: ============= START OF LOAD BALANCING ============== 103854 LDB: Largest compute 100 load 0.046175 is 14.0% of average load 0.329941 LDB: Average compute 0.012430 is 3.8% of average load 0.329941 LDB: TIME 103854 LOAD: AVG 0.329941 MAX 0.358817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103854 LOAD: AVG 0.329941 MAX 0.358817 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103854 LOAD: AVG 0.329941 MAX 0.349288 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103854 LDB: =============== DONE WITH MIGRATION ================ 103854 Info: useSync: 1 useProxySync: 0 PRESSURE: 49396500 -336.962 84.4947 -135.559 84.4947 -3.57779 -103.329 -135.559 -103.329 267.049 GPRESSURE: 49396500 -255.631 100.291 -185.926 126.833 -111.22 -35.3948 -178.768 -17.8919 368.623 PRESSAVG: 49396500 -45.2176 4.99245 19.159 4.99245 30.6322 -33.7576 19.159 -33.7576 -2.40516 GPRESSAVG: 49396500 -48.1381 5.11111 19.0406 6.53397 30.7546 -34.6442 17.2334 -32.6351 -0.75611 TIMING: 49396500 CPU: 103855, 0.00982562/step Wall: 103855, 0.00982562/step, 1.64716 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49396500 1927.4498 10470.8223 6864.0975 83.6567 -81734.2661 580.8313 0.0000 0.0000 24354.0846 -37453.3239 309.4949 -61807.4085 -37275.3320 309.4067 -24.4968 0.5906 349151.8478 -5.6635 -6.0465 PRESSURE: 49397000 -552.096 50.323 12.9449 50.323 -223.748 132.183 12.9449 132.183 44.6142 GPRESSURE: 49397000 -377.208 66.458 17.9933 -19.7523 -401.617 -26.0116 37.2086 97.3255 83.2159 PRESSAVG: 49397000 -70.8178 31.8258 -33.0528 31.8258 70.8049 15.0861 -33.0528 15.0861 21.2334 GPRESSAVG: 49397000 -69.7204 34.7036 -33.8042 31.2267 70.7895 15.7175 -34.1787 15.3489 20.3814 TIMING: 49397000 CPU: 103860, 0.00970936/step Wall: 103860, 0.00970936/step, 1.62632 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49397000 1960.8268 10454.9828 6893.1153 94.9785 -81791.6984 781.0720 0.0000 0.0000 24229.0520 -37377.6709 307.9059 -61606.7229 -37211.2379 309.0610 -243.7433 -231.8695 349948.3111 7.0735 7.1502 PRESSURE: 49397500 921.836 -162.211 -184.436 -162.211 144.545 310.396 -184.436 310.396 586.414 GPRESSURE: 49397500 807.522 -333.735 -31.6328 -268.105 334.807 405.174 -243.037 296.054 553.876 PRESSAVG: 49397500 -57.1634 4.7585 -61.6404 4.7585 44.5528 55.4735 -61.6404 55.4735 23.0179 GPRESSAVG: 49397500 -58.4806 1.7495 -63.381 4.8775 45.4585 56.8626 -59.1375 55.14 22.5524 TIMING: 49397500 CPU: 103865, 0.00968177/step Wall: 103865, 0.00968177/step, 1.62035 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49397500 1879.2285 10430.9755 6871.5163 91.9271 -81968.3758 970.8375 0.0000 0.0000 24539.0839 -37184.8070 311.8459 -61723.8908 -37007.3331 308.1458 550.9320 565.4016 349994.8553 3.4691 3.1768 LDB: ============= START OF LOAD BALANCING ============== 103869 LDB: ============== END OF LOAD BALANCING =============== 103869 LDB: =============== DONE WITH MIGRATION ================ 103869 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103869 LDB: Largest compute 2607 load 0.042772 is 13.0% of average load 0.329229 LDB: Average compute 0.012417 is 3.8% of average load 0.329229 LDB: TIME 103869 LOAD: AVG 0.329229 MAX 0.357212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103869 LOAD: AVG 0.329229 MAX 0.357212 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103869 LOAD: AVG 0.329229 MAX 0.346609 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103869 LDB: =============== DONE WITH MIGRATION ================ 103869 Info: useSync: 1 useProxySync: 0 PRESSURE: 49398000 -472.973 -109.88 138.401 -109.88 -236.765 610.451 138.401 610.451 -182.46 GPRESSURE: 49398000 -445.947 -210.731 7.39535 -1.30808 -200.004 614.731 130.732 617.276 -247.943 PRESSAVG: 49398000 20.8645 -52.6583 -5.80704 -52.6583 0.151824 24.8341 -5.80704 24.8341 -24.8064 GPRESSAVG: 49398000 21.306 -51.8077 -5.06985 -53.6564 -1.56212 23.1042 -6.20278 25.4254 -22.3499 TIMING: 49398000 CPU: 103870, 0.00972618/step Wall: 103870, 0.00972618/step, 1.62643 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49398000 1916.5658 10548.5069 6891.7589 85.3135 -81123.1828 527.8770 0.0000 0.0000 24600.9813 -36552.1795 312.6325 -61153.1608 -36369.7204 311.1336 -297.3993 -297.9645 351129.7729 -1.2634 -0.8687 PRESSURE: 49398500 -336.912 -184.998 -218.736 -184.998 69.3542 -46.2206 -218.736 -46.2206 76.5615 GPRESSURE: 49398500 -147.5 -374.076 -73.7528 -210.649 24.2511 32.7245 -171.489 -84.6096 11.8609 PRESSAVG: 49398500 -75.7167 3.34162 38.4187 3.34162 57.9813 24.0761 38.4187 24.0761 21.9184 GPRESSAVG: 49398500 -76.1181 4.15944 37.9844 3.26041 58.2635 24.6679 37.6632 21.5131 22.5667 TIMING: 49398500 CPU: 103875, 0.00970139/step Wall: 103875, 0.00970139/step, 1.62094 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49398500 1929.6841 10499.4242 6909.3086 81.1472 -81266.3271 305.4238 0.0000 0.0000 24693.9056 -36847.4336 313.8134 -61541.3392 -36665.2621 312.3018 -63.6653 -37.1294 349267.1395 1.3943 1.5707 PRESSURE: 49399000 -842.347 -73.9318 101.229 -73.9318 144.331 104.903 101.229 104.903 -133.292 GPRESSURE: 49399000 -699.367 -2.09184 143.969 -91.6775 21.3676 134.927 196.419 288.702 -133.7 PRESSAVG: 49399000 36.2619 -15.9126 -13.4055 -15.9126 -19.8891 7.15045 -13.4055 7.15045 25.9897 GPRESSAVG: 49399000 37.4949 -16.275 -12.9915 -14.3257 -20.346 6.42359 -13.3082 8.5215 25.9046 TIMING: 49399000 CPU: 103879, 0.00973013/step Wall: 103879, 0.00973014/step, 1.62439 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49399000 1923.2961 10539.3298 6870.7778 91.7947 -81255.0580 640.4512 0.0000 0.0000 24407.3214 -36782.0869 310.1714 -61189.4083 -36603.7705 312.2220 -277.1024 -270.5667 351860.5739 14.1208 14.3512 LDB: ============= START OF LOAD BALANCING ============== 103885 LDB: ============== END OF LOAD BALANCING =============== 103885 LDB: =============== DONE WITH MIGRATION ================ 103885 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103885 LDB: Largest compute 132 load 0.042553 is 13.0% of average load 0.328419 LDB: Average compute 0.012393 is 3.8% of average load 0.328419 LDB: TIME 103885 LOAD: AVG 0.328419 MAX 0.349756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103885 LOAD: AVG 0.328419 MAX 0.349756 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103885 LOAD: AVG 0.328419 MAX 0.347537 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103885 LDB: =============== DONE WITH MIGRATION ================ 103885 Info: useSync: 1 useProxySync: 0 PRESSURE: 49399500 546.466 -27.8716 -109.861 -27.8716 900.076 -31.7087 -109.861 -31.7087 186.853 GPRESSURE: 49399500 440.474 39.2238 -84.184 22.8033 868.876 -182.826 -153.345 77.3452 378.98 PRESSAVG: 49399500 9.12682 -13.4389 -2.07731 -13.4389 -18.1885 12.5298 -2.07731 12.5298 8.94914 GPRESSAVG: 49399500 8.10426 -14.7056 -2.44861 -13.3222 -17.3651 11.8259 -1.43318 8.87117 8.61641 TIMING: 49399500 CPU: 103884, 0.00964802/step Wall: 103884, 0.00964802/step, 1.60934 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49399500 1901.9794 10576.5837 6879.0404 83.5534 -81733.7738 1007.2678 0.0000 0.0000 24341.2211 -36944.1279 309.3314 -61285.3490 -36771.1528 311.1075 544.4649 562.7767 351283.9232 -0.0375 -0.2148 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 -69.2951 172.496 -47.7388 172.496 -533.575 -52.8869 -47.7388 -52.8869 -170.069 GPRESSURE: 49400000 -206.681 213.71 57.5911 -117.504 -259.598 -147.91 177.806 2.68023 -249.439 PRESSAVG: 49400000 -10.0773 14.0319 15.2795 14.0319 41.3739 -27.2411 15.2795 -27.2411 19.4223 GPRESSAVG: 49400000 -8.61438 14.6373 16.5265 12.3243 40.5128 -26.8033 13.5898 -27.5935 19.4809 TIMING: 49400000 CPU: 103889, 0.00962404/step Wall: 103889, 0.00962404/step, 1.60401 hours remaining, 3958.523438 MB of memory 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 1903.5708 10425.7455 6879.7202 97.5973 -81448.6730 587.4251 0.0000 0.0000 24498.2590 -37056.3552 311.3271 -61554.6142 -36879.1580 310.4879 -257.6463 -238.5728 350919.5977 16.9063 17.1264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49400000 PRESSURE: 49400500 436.5 285.528 29.6348 285.528 287.885 -189.803 29.6348 -189.803 -54.4703 GPRESSURE: 49400500 357.007 286.178 -65.3068 316.239 255.549 -180.441 39.7701 -122.408 97.9468 PRESSAVG: 49400500 53.3397 -37.0017 44.0888 -37.0017 -73.9266 -5.38632 44.0888 -5.38632 -9.06573 GPRESSAVG: 49400500 52.1267 -38.1821 44.833 -34.7453 -71.966 -6.04766 43.0144 -3.68496 -9.74073 TIMING: 49400500 CPU: 103894, 0.00963586/step Wall: 103894, 0.00963587/step, 1.60464 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49400500 1932.6368 10557.6158 6893.1284 112.1471 -81698.7247 907.4543 0.0000 0.0000 24586.4409 -36709.3016 312.4477 -61295.7424 -36529.3253 310.7825 223.3048 236.8342 350879.2645 -9.8842 -9.8600 LDB: ============= START OF LOAD BALANCING ============== 103900 LDB: ============== END OF LOAD BALANCING =============== 103900 LDB: =============== DONE WITH MIGRATION ================ 103900 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103900 LDB: Largest compute 132 load 0.043530 is 13.2% of average load 0.329750 LDB: Average compute 0.012419 is 3.8% of average load 0.329750 LDB: TIME 103900 LOAD: AVG 0.32975 MAX 0.355388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103900 LOAD: AVG 0.32975 MAX 0.355388 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103900 LOAD: AVG 0.32975 MAX 0.349211 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103900 LDB: =============== DONE WITH MIGRATION ================ 103900 Info: useSync: 1 useProxySync: 0 PRESSURE: 49401000 312.684 106.428 368.165 106.428 394.322 292.63 368.165 292.63 489.73 GPRESSURE: 49401000 402.057 -0.0176764 176.283 109.792 272.204 186.777 269.358 231.526 526.846 PRESSAVG: 49401000 9.39112 -3.51949 48.7253 -3.51949 38.7263 6.83839 48.7253 6.83839 12.6519 GPRESSAVG: 49401000 9.59317 -2.56895 48.6135 -5.6411 38.1059 7.06518 49.8644 2.87949 14.4977 TIMING: 49401000 CPU: 103899, 0.00970612/step Wall: 103899, 0.00970612/step, 1.61499 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49401000 1937.3840 10443.3016 6934.6312 72.7952 -81552.9835 734.6714 0.0000 0.0000 24504.7530 -36925.4471 311.4096 -61430.2001 -36745.5525 310.8691 398.9121 400.3692 350858.1891 20.2564 20.7323 PRESSURE: 49401500 -710.004 238.471 -31.8616 238.471 -93.2546 -384.054 -31.8616 -384.054 -716.231 GPRESSURE: 49401500 -699.786 330.103 18.1131 132.317 -33.1215 -191.907 -39.08 -266.808 -726.222 PRESSAVG: 49401500 -48.3753 2.37877 10.2617 2.37877 -9.14689 -33.9302 10.2617 -33.9302 4.58557 GPRESSAVG: 49401500 -48.1538 2.72704 11.5463 4.14165 -7.91141 -33.4996 11.2786 -34.7214 4.53824 TIMING: 49401500 CPU: 103904, 0.00959924/step Wall: 103904, 0.00959924/step, 1.59587 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49401500 1993.8391 10464.5252 6918.4518 91.7615 -81282.0143 541.0588 0.0000 0.0000 24392.8302 -36879.5478 309.9873 -61272.3780 -36701.7338 310.2905 -506.4964 -486.3766 351566.8869 -17.6455 -17.1756 PRESSURE: 49402000 -542.191 -256.078 136.667 -256.078 16.2238 25.9192 136.667 25.9192 -306.521 GPRESSURE: 49402000 -478.589 -576.398 -21.2466 -143.128 -91.9138 186.251 152.507 -56.8527 -249.429 PRESSAVG: 49402000 -57.1 -59.0915 -41.1261 -59.0915 12.9275 21.0064 -41.1261 21.0064 -20.5722 GPRESSAVG: 49402000 -58.6563 -58.7629 -41.8769 -58.5378 13.0876 20.3564 -40.2588 21.5866 -20.041 TIMING: 49402000 CPU: 103908, 0.00968404/step Wall: 103908, 0.00968404/step, 1.60863 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49402000 1886.1282 10549.8711 6899.8640 92.1186 -81221.5788 616.5879 0.0000 0.0000 24509.5971 -36667.4119 311.4711 -61177.0090 -36489.0072 311.5613 -277.4961 -273.3105 351645.4107 -21.5816 -21.8699 PRESSURE: 49402500 -45.1292 267.973 2.25143 267.973 46.5162 246.877 2.25143 246.877 -4.64925 GPRESSURE: 49402500 12.7508 188.513 -19.0458 237.697 149.295 273.666 19.2331 421.109 -98.1192 PRESSAVG: 49402500 -6.23349 -5.07109 8.05521 -5.07109 16.5583 32.708 8.05521 32.708 23.3597 GPRESSAVG: 49402500 -7.52279 -7.10798 9.10785 -5.80618 16.7785 33.9908 7.98425 32.5279 23.2003 TIMING: 49402500 CPU: 103913, 0.00967645/step Wall: 103913, 0.00967645/step, 1.60602 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49402500 1942.1842 10468.3862 6922.4112 95.8358 -81827.1970 932.4764 0.0000 0.0000 24523.7672 -36942.1360 311.6512 -61465.9032 -36774.1044 311.0596 -1.0874 21.3089 350301.2312 11.2282 10.8187 LDB: ============= START OF LOAD BALANCING ============== 103915 LDB: ============== END OF LOAD BALANCING =============== 103915 LDB: =============== DONE WITH MIGRATION ================ 103915 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103916 LDB: Largest compute 2514 load 0.046873 is 14.2% of average load 0.330904 LDB: Average compute 0.012427 is 3.8% of average load 0.330904 LDB: TIME 103916 LOAD: AVG 0.330904 MAX 0.353803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103916 LOAD: AVG 0.330904 MAX 0.353803 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103916 LOAD: AVG 0.330904 MAX 0.350486 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103916 LDB: =============== DONE WITH MIGRATION ================ 103916 Info: useSync: 1 useProxySync: 0 PRESSURE: 49403000 16.4962 279.896 134.813 279.896 -508.89 103.97 134.813 103.97 -202.985 GPRESSURE: 49403000 64.5106 241.015 41.4613 303.014 -357.657 133.723 56.5247 -6.3755 -304.88 PRESSAVG: 49403000 9.8199 2.64364 -29.0101 2.64364 -10.6176 4.80865 -29.0101 4.80865 20.7707 GPRESSAVG: 49403000 9.34904 0.385396 -29.6541 2.5116 -11.1461 3.4454 -29.6062 4.58303 20.8348 TIMING: 49403000 CPU: 103918, 0.00966137/step Wall: 103918, 0.00966137/step, 1.60218 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49403000 1944.2599 10550.4914 6865.2612 87.7951 -81430.9806 520.5985 0.0000 0.0000 24726.0382 -36736.5361 314.2217 -61462.5743 -36561.5900 311.7152 -231.7930 -199.3421 350028.2469 6.6577 6.3459 PRESSURE: 49403500 116.811 205.174 452.502 205.174 -19.9619 158.254 452.502 158.254 -169.195 GPRESSURE: 49403500 148.304 168.606 481.954 172.85 -11.045 197.747 218.808 116.785 -106.491 PRESSAVG: 49403500 2.95511 24.1094 -25.9851 24.1094 6.2377 -14.3643 -25.9851 -14.3643 38.8991 GPRESSAVG: 49403500 1.32027 25.6406 -25.807 26.3219 6.97782 -14.6072 -23.821 -14.9403 37.9716 TIMING: 49403500 CPU: 103923, 0.00968737/step Wall: 103923, 0.00968737/step, 1.60514 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49403500 1844.9875 10506.6691 6859.3409 88.5730 -81328.3691 711.3976 0.0000 0.0000 24485.0194 -36832.3815 311.1588 -61317.4010 -36656.4767 311.4941 -24.1152 10.2562 351990.5868 16.0306 15.4232 PRESSURE: 49404000 -38.7822 -132.335 236.594 -132.335 532.775 149.494 236.594 149.494 -268.862 GPRESSURE: 49404000 104.665 -27.7669 236.227 -173.64 437.157 199.995 137.886 74.0366 -300.2 PRESSAVG: 49404000 1.17569 20.3357 -10.246 20.3357 40.4675 -45.5875 -10.246 -45.5875 30.3796 GPRESSAVG: 49404000 2.24625 20.4333 -8.90535 20.4165 40.8731 -43.952 -9.5059 -46.0667 30.1924 TIMING: 49404000 CPU: 103928, 0.00965219/step Wall: 103928, 0.00965219/step, 1.59797 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49404000 1929.0199 10476.7834 6922.9926 88.9201 -81511.3011 798.1751 0.0000 0.0000 24667.4805 -36627.9294 313.4776 -61295.4099 -36442.7875 311.9220 75.0435 80.5408 351517.0693 24.0076 24.4373 LDB: ============= START OF LOAD BALANCING ============== 103931 LDB: ============== END OF LOAD BALANCING =============== 103931 LDB: =============== DONE WITH MIGRATION ================ 103931 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103931 LDB: Largest compute 100 load 0.043450 is 13.2% of average load 0.328935 LDB: Average compute 0.012451 is 3.8% of average load 0.328935 LDB: TIME 103931 LOAD: AVG 0.328935 MAX 0.350102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103931 LOAD: AVG 0.328935 MAX 0.350102 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103931 LOAD: AVG 0.328935 MAX 0.347971 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103931 LDB: =============== DONE WITH MIGRATION ================ 103931 Info: useSync: 1 useProxySync: 0 PRESSURE: 49404500 40.6621 -159.095 39.7049 -159.095 -89.3111 -244.719 39.7049 -244.719 -132.997 GPRESSURE: 49404500 228.015 -61.282 155.605 -203.431 -179.895 -173.356 -0.963745 -294.558 -150.326 PRESSAVG: 49404500 33.6356 1.78329 14.8766 1.78329 22.5967 10.9251 14.8766 10.9251 -23.947 GPRESSAVG: 49404500 33.8601 0.857382 14.7562 1.56881 23.2935 10.0557 15.0752 11.6462 -24.3288 TIMING: 49404500 CPU: 103933, 0.00973312/step Wall: 103933, 0.00973312/step, 1.61002 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49404500 1888.9712 10515.8254 6900.1978 83.6480 -81741.6486 738.6008 0.0000 0.0000 24442.2836 -37172.1219 310.6157 -61614.4055 -36989.2618 311.8843 -60.5486 -34.0688 350317.6267 10.7617 10.9416 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 471.481 -115.305 46.8283 -115.305 325.425 -62.0536 46.8283 -62.0536 107.256 GPRESSURE: 49405000 463.26 -5.58512 78.5847 -141.886 254.079 -137.25 111.079 -14.1325 286.899 PRESSAVG: 49405000 18.6547 58.571 -66.1788 58.571 39.3485 -11.6554 -66.1788 -11.6554 32.7338 GPRESSAVG: 49405000 20.252 57.1671 -67.0817 58.2429 39.7914 -13.5552 -64.2605 -10.7231 32.3115 TIMING: 49405000 CPU: 103937, 0.00974813/step Wall: 103937, 0.00974813/step, 1.61115 hours remaining, 3958.523438 MB of memory 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 1842.8889 10394.5114 6876.2321 96.3831 -81520.8696 668.1107 0.0000 0.0000 24619.1157 -37023.6278 312.8629 -61642.7434 -36839.9140 310.1130 301.3872 334.7461 349884.8573 30.2457 30.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49405000 PRESSURE: 49405500 -530.231 -79.1923 290.014 -79.1923 -638.656 113.536 290.014 113.536 -651.75 GPRESSURE: 49405500 -400.372 -150.181 407.792 -202.997 -673.762 31.3774 266.503 134.077 -713.188 PRESSAVG: 49405500 36.2059 5.04694 24.1618 5.04694 -29.3975 -30.7272 24.1618 -30.7272 4.89273 GPRESSAVG: 49405500 34.3671 3.88344 25.2411 5.64326 -28.6059 -30.6767 19.9114 -32.4095 3.06167 TIMING: 49405500 CPU: 103942, 0.00973546/step Wall: 103942, 0.00973546/step, 1.6077 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49405500 1973.8616 10328.8011 6940.7199 82.4110 -81466.2439 661.3254 0.0000 0.0000 24305.0947 -37174.0302 308.8723 -61479.1249 -36994.9987 310.0629 -606.8790 -595.7741 351967.3778 3.9004 2.9410 LDB: ============= START OF LOAD BALANCING ============== 103946 LDB: ============== END OF LOAD BALANCING =============== 103946 LDB: =============== DONE WITH MIGRATION ================ 103946 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103947 LDB: Largest compute 2527 load 0.041900 is 12.7% of average load 0.329700 LDB: Average compute 0.012453 is 3.8% of average load 0.329700 LDB: TIME 103947 LOAD: AVG 0.3297 MAX 0.350865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103947 LOAD: AVG 0.3297 MAX 0.350865 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103947 LOAD: AVG 0.3297 MAX 0.348561 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103947 LDB: =============== DONE WITH MIGRATION ================ 103947 Info: useSync: 1 useProxySync: 0 PRESSURE: 49406000 -276.361 57.6001 87.4797 57.6001 -304.819 -326.097 87.4797 -326.097 195.932 GPRESSURE: 49406000 -187.403 55.2055 141.375 -58.8168 -421.19 -377.732 125.448 -243.199 195.068 PRESSAVG: 49406000 -11.7031 9.34781 -7.65879 9.34781 0.00867996 -59.3375 -7.65879 -59.3375 -16.664 GPRESSAVG: 49406000 -10.4734 8.89778 -7.38565 9.04325 -0.914852 -57.9358 -7.4482 -60.065 -15.205 TIMING: 49406000 CPU: 103947, 0.00971785/step Wall: 103947, 0.00971785/step, 1.60344 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49406000 1901.5862 10533.7286 6874.2485 86.2777 -81325.8530 651.2868 0.0000 0.0000 24458.3291 -36820.3960 310.8196 -61278.7252 -36633.6229 309.9725 -128.4163 -137.8414 352854.1892 -9.4528 -8.8644 PRESSURE: 49406500 -76.5116 -155.991 -151.752 -155.991 -130.466 -76.3872 -151.752 -76.3872 -122.055 GPRESSURE: 49406500 -197.42 -297.245 -371.825 -95.4475 -80.777 -98.4289 -209.517 -151.108 15.4542 PRESSAVG: 49406500 -49.78 34.5388 10.1126 34.5388 15.9801 -29.8114 10.1126 -29.8114 1.38072 GPRESSAVG: 49406500 -48.0954 36.2414 11.4331 35.1096 16.338 -30.5177 9.54762 -28.9656 2.47987 TIMING: 49406500 CPU: 103952, 0.00973472/step Wall: 103952, 0.00973472/step, 1.60488 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49406500 1895.5962 10420.2956 6869.5850 93.4435 -81402.0399 664.9110 0.0000 0.0000 24414.5570 -37043.6516 310.2634 -61458.2087 -36862.9162 310.8688 -109.6774 -87.5808 350765.0722 -10.8064 -9.7592 PRESSURE: 49407000 588.661 27.9631 -238.511 27.9631 503.554 113.596 -238.511 113.596 497.601 GPRESSURE: 49407000 655.599 120.534 -145.272 116.306 538.02 244.84 -347.615 78.3812 458.512 PRESSAVG: 49407000 -39.3872 10.9664 -39.9756 10.9664 25.2545 -32.01 -39.9756 -32.01 -9.94656 GPRESSAVG: 49407000 -39.9159 11.3352 -40.1658 8.78146 27.1618 -33.5268 -39.5779 -30.6768 -10.2912 TIMING: 49407000 CPU: 103957, 0.00973983/step Wall: 103957, 0.00973983/step, 1.60437 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49407000 1864.3927 10346.8630 6918.2462 97.2327 -81567.0674 917.4392 0.0000 0.0000 24243.2572 -37179.6364 308.0865 -61422.8937 -37000.3699 309.4208 529.9385 550.7102 350593.7858 -8.0264 -7.6817 LDB: ============= START OF LOAD BALANCING ============== 103962 LDB: ============== END OF LOAD BALANCING =============== 103962 LDB: =============== DONE WITH MIGRATION ================ 103962 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103962 LDB: Largest compute 132 load 0.043623 is 13.2% of average load 0.330348 LDB: Average compute 0.012418 is 3.8% of average load 0.330348 LDB: TIME 103962 LOAD: AVG 0.330348 MAX 0.357945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103962 LOAD: AVG 0.330348 MAX 0.357945 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103962 LOAD: AVG 0.330348 MAX 0.34972 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103962 LDB: =============== DONE WITH MIGRATION ================ 103962 Info: useSync: 1 useProxySync: 0 PRESSURE: 49407500 265.584 -244.078 64.0485 -244.078 -10.056 135.265 64.0485 135.265 154.842 GPRESSURE: 49407500 226.725 -1.41375 -4.58088 -169.426 85.8852 349.563 109.056 -132.494 198.216 PRESSAVG: 49407500 -42.9871 -33.2531 -14.8234 -33.2531 -1.03501 -0.919808 -14.8234 -0.919808 -14.7101 GPRESSAVG: 49407500 -43.6018 -33.2233 -14.779 -33.494 -0.86539 0.89761 -14.0122 -0.571233 -15.7609 TIMING: 49407500 CPU: 103962, 0.00975819/step Wall: 103962, 0.00975819/step, 1.60603 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49407500 1867.5279 10504.9824 6830.3887 80.7254 -81412.9990 601.8701 0.0000 0.0000 24405.1801 -37122.3243 310.1442 -61527.5044 -36952.9518 309.6026 136.7902 170.2754 350058.3752 -19.5774 -20.0760 PRESSURE: 49408000 -278.299 -297.884 319.134 -297.884 -183.787 -176.895 319.134 -176.895 21.695 GPRESSURE: 49408000 -340.412 -216.944 311.393 -240.73 -81.7025 -133.634 307.331 -180.012 44.5298 PRESSAVG: 49408000 -16.5494 -24.292 -6.67778 -24.292 -0.413703 27.035 -6.67778 27.035 -26.0349 GPRESSAVG: 49408000 -15.1914 -25.5061 -7.88214 -23.5529 -0.497977 25.8313 -8.66881 26.1925 -25.5701 TIMING: 49408000 CPU: 103967, 0.00970928/step Wall: 103967, 0.00970928/step, 1.59664 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49408000 1843.2200 10373.6180 6853.5312 83.7443 -80973.1437 362.9968 0.0000 0.0000 24527.4638 -36928.5695 311.6982 -61456.0333 -36743.7677 309.3988 -146.7969 -125.8616 350318.4949 -14.3327 -13.7532 PRESSURE: 49408500 -284.198 149.111 8.50392 149.111 54.206 4.68679 8.50392 4.68679 -186.433 GPRESSURE: 49408500 -219.642 178.088 -13.8352 171.958 25.8142 -169.52 169.737 85.9538 -123.971 PRESSAVG: 49408500 44.8048 -69.1903 -3.41164 -69.1903 -31.9905 -5.44933 -3.41164 -5.44933 -16.2197 GPRESSAVG: 49408500 45.4608 -67.6415 -3.83492 -69.8794 -32.2395 -5.73993 -4.03933 -4.97697 -16.2985 TIMING: 49408500 CPU: 103972, 0.00976121/step Wall: 103972, 0.00976121/step, 1.60382 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49408500 1898.4914 10510.9374 6874.7687 98.7651 -81611.7411 793.8070 0.0000 0.0000 24296.9382 -37138.0332 308.7687 -61434.9714 -36970.0874 311.0191 -138.8083 -105.9328 349794.9940 -1.1351 -1.0258 LDB: ============= START OF LOAD BALANCING ============== 103978 LDB: ============== END OF LOAD BALANCING =============== 103978 LDB: =============== DONE WITH MIGRATION ================ 103978 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 103978 LDB: Largest compute 132 load 0.044756 is 13.5% of average load 0.331245 LDB: Average compute 0.012448 is 3.8% of average load 0.331245 LDB: TIME 103978 LOAD: AVG 0.331245 MAX 0.357375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103978 LOAD: AVG 0.331245 MAX 0.357375 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103978 LOAD: AVG 0.331245 MAX 0.350835 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103978 LDB: =============== DONE WITH MIGRATION ================ 103978 Info: useSync: 1 useProxySync: 0 PRESSURE: 49409000 236.689 32.4038 -49.8785 32.4038 -64.0129 -95.2685 -49.8785 -95.2685 -218.812 GPRESSURE: 49409000 381.018 -12.8011 -150.859 -84.4977 -99.1888 -126.998 -3.71971 180.062 -208.184 PRESSAVG: 49409000 38.2592 -31.2582 35.8683 -31.2582 5.52629 26.5986 35.8683 26.5986 -2.23977 GPRESSAVG: 49409000 38.8697 -31.1183 35.8052 -30.434 6.49572 29.0741 37.4858 25.799 -0.720831 TIMING: 49409000 CPU: 103976, 0.00974999/step Wall: 103976, 0.00974999/step, 1.60062 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49409000 1875.4626 10439.7052 6879.7502 92.0301 -81524.9934 620.1192 0.0000 0.0000 24385.0650 -37232.8612 309.8886 -61617.9262 -37050.6487 309.5095 -15.3786 24.5483 351012.4866 13.8486 14.8815 PRESSURE: 49409500 -230.619 453.103 -294.042 453.103 123.947 152.473 -294.042 152.473 -94.1766 GPRESSURE: 49409500 -163.99 392.049 -346.751 329.217 101.788 81.4618 -364.409 113.811 -125.025 PRESSAVG: 49409500 -10.6329 15.4612 20.2019 15.4612 -53.8832 -1.40241 20.2019 -1.40241 -30.4171 GPRESSAVG: 49409500 -12.1738 16.7533 18.9956 15.0816 -52.5372 -0.000849537 19.9719 -0.496944 -28.3119 TIMING: 49409500 CPU: 103981, 0.00971764/step Wall: 103981, 0.00971764/step, 1.59396 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49409500 1912.3356 10383.4295 6901.9258 89.5665 -81443.8774 701.3362 0.0000 0.0000 24235.9543 -37219.3294 307.9937 -61455.2837 -37047.8452 309.2645 -66.9496 -62.4093 352272.8994 -31.6444 -31.0076 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 -9.29801 198.151 66.5999 198.151 -171.77 318.748 66.5999 318.748 143.658 GPRESSURE: 49410000 88.6378 173.844 266.554 196.082 -81.6356 170.62 -202.341 204.673 100.02 PRESSAVG: 49410000 69.9698 4.91295 4.51493 4.91295 6.4522 7.5869 4.51493 7.5869 28.1516 GPRESSAVG: 49410000 69.7476 5.54829 5.75248 4.24541 6.7572 6.20979 2.6858 6.68096 27.6267 TIMING: 49410000 CPU: 103986, 0.00971842/step Wall: 103986, 0.00971842/step, 1.59274 hours remaining, 3958.523438 MB of memory 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 1880.9661 10441.1061 6923.9017 93.1028 -81679.6598 776.4133 0.0000 0.0000 24321.2310 -37242.9388 309.0774 -61564.1698 -37069.9178 309.5351 -12.4700 35.6740 351159.9476 34.8579 34.7105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49410000 PRESSURE: 49410500 -35.3458 -17.6485 12.6656 -17.6485 -151.06 156.022 12.6656 156.022 -181.437 GPRESSURE: 49410500 37.6588 -111.164 -99.5106 93.1416 -59.1231 114.762 88.3062 -15.1153 -327.116 PRESSAVG: 49410500 -7.35421 8.10476 9.10731 8.10476 -20.3359 67.7406 9.10731 67.7406 -4.47092 GPRESSAVG: 49410500 -7.71467 6.93318 7.15472 7.45297 -20.2725 68.4491 9.67387 68.5218 -4.97295 TIMING: 49410500 CPU: 103991, 0.00972693/step Wall: 103991, 0.00972693/step, 1.59278 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49410500 1813.3761 10458.8194 6855.2406 88.5876 -81667.0308 783.6320 0.0000 0.0000 24553.8120 -37113.5631 312.0330 -61667.3751 -36935.6771 309.2776 -122.6143 -116.1933 349978.4835 -10.7203 -10.9867 LDB: ============= START OF LOAD BALANCING ============== 103993 LDB: ============== END OF LOAD BALANCING =============== 103993 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 103993 LDB: ============= START OF LOAD BALANCING ============== 103994 LDB: Largest compute 132 load 0.041887 is 12.8% of average load 0.328334 LDB: Average compute 0.012432 is 3.8% of average load 0.328334 LDB: TIME 103994 LOAD: AVG 0.328334 MAX 0.353328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 103994 LOAD: AVG 0.328334 MAX 0.353328 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 103994 LOAD: AVG 0.328334 MAX 0.347668 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 103994 LDB: =============== DONE WITH MIGRATION ================ 103994 Info: useSync: 1 useProxySync: 0 PRESSURE: 49411000 -20.3033 -233.213 -99.0337 -233.213 -374.532 42.3045 -99.0337 42.3045 -183.71 GPRESSURE: 49411000 -73.084 -224.881 -251.314 -127.464 -449.917 52.9612 -62.1966 159.015 -41.4059 PRESSAVG: 49411000 43.144 35.3259 -44.3894 35.3259 -91.4722 -6.1483 -44.3894 -6.1483 2.35272 GPRESSAVG: 49411000 43.1068 35.8289 -44.5428 37.1676 -90.7089 -8.18821 -45.7203 -5.31025 2.47717 TIMING: 49411000 CPU: 103996, 0.00975518/step Wall: 103996, 0.00975518/step, 1.59606 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49411000 1906.6652 10508.9521 6863.4776 90.9320 -81322.6814 649.2828 0.0000 0.0000 24440.5807 -36862.7911 310.5941 -61303.3718 -36683.2776 309.8660 -192.8485 -188.1357 352344.5410 -15.3252 -15.0417 PRESSURE: 49411500 -46.3451 -274.617 -31.0705 -274.617 152.723 372.043 -31.0705 372.043 -185.881 GPRESSURE: 49411500 -100.279 -351.06 -140.095 -203.664 6.33464 333.667 -122.233 179.751 36.0595 PRESSAVG: 49411500 -2.58603 42.4348 -7.00069 42.4348 27.1168 31.9986 -7.00069 31.9986 7.37195 GPRESSAVG: 49411500 -1.21966 41.2168 -7.84699 41.2212 26.9926 34.1109 -5.97707 32.5745 6.17462 TIMING: 49411500 CPU: 104001, 0.00975587/step Wall: 104001, 0.00975587/step, 1.59481 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49411500 1902.3217 10414.5616 6900.3522 84.7351 -81332.6919 738.8652 0.0000 0.0000 24235.5711 -37056.2850 307.9888 -61291.8561 -36880.4503 309.7282 -26.5011 -19.2948 352350.2788 10.6342 10.6492 PRESSURE: 49412000 -330.342 -44.3507 85.4473 -44.3507 -234.708 120.517 85.4473 120.517 352.318 GPRESSURE: 49412000 -185.389 -77.5258 91.0448 -45.995 -311.021 119.812 -59.2619 101.874 403.282 PRESSAVG: 49412000 -10.0346 -48.6069 -22.2469 -48.6069 47.0441 9.3794 -22.2469 9.3794 9.87026 GPRESSAVG: 49412000 -10.8473 -48.9765 -22.1442 -48.2504 46.7491 9.5001 -23.4561 9.20208 9.41449 TIMING: 49412000 CPU: 104006, 0.00978861/step Wall: 104006, 0.00978861/step, 1.59881 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49412000 1862.4780 10529.4836 6880.9698 91.4067 -81025.0036 482.1816 0.0000 0.0000 24494.8286 -36683.6553 311.2835 -61178.4839 -36517.1057 310.6391 -70.9108 -31.0428 351686.0426 15.6266 15.1054 LDB: ============= START OF LOAD BALANCING ============== 104009 LDB: ============== END OF LOAD BALANCING =============== 104009 LDB: =============== DONE WITH MIGRATION ================ 104009 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104009 LDB: Largest compute 143 load 0.042688 is 13.0% of average load 0.329288 LDB: Average compute 0.012378 is 3.8% of average load 0.329288 LDB: TIME 104009 LOAD: AVG 0.329288 MAX 0.354663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104009 LOAD: AVG 0.329288 MAX 0.354663 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104009 LOAD: AVG 0.329288 MAX 0.348016 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104009 LDB: =============== DONE WITH MIGRATION ================ 104009 Info: useSync: 1 useProxySync: 0 PRESSURE: 49412500 441.706 -83.4965 143.216 -83.4965 88.1183 -176.346 143.216 -176.346 -34.8182 GPRESSURE: 49412500 450.936 -112.2 8.04138 -96.6057 90.7653 -342.542 64.5161 -84.1607 -79.7496 PRESSAVG: 49412500 32.3896 7.70582 -33.2647 7.70582 15.5003 -43.6922 -33.2647 -43.6922 -11.4604 GPRESSAVG: 49412500 32.3681 9.29412 -33.7242 8.3281 15.2664 -43.4195 -34.0557 -41.272 -12.2025 TIMING: 49412500 CPU: 104011, 0.00977966/step Wall: 104011, 0.00977966/step, 1.59599 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49412500 1926.8226 10523.3608 6875.7208 93.6225 -81188.6368 571.9938 0.0000 0.0000 24538.8518 -36658.2645 311.8429 -61197.1162 -36480.2984 311.7327 165.0020 153.9838 350601.1503 12.1432 11.8107 PRESSURE: 49413000 -473.539 -19.9702 57.7996 -19.9702 -293.015 -43.7175 57.7996 -43.7175 -117.661 GPRESSURE: 49413000 -396.804 -96.0824 14.7543 131.743 -313.327 -7.06114 57.175 3.05269 -53.644 PRESSAVG: 49413000 20.5188 -18.8902 -85.713 -18.8902 -11.7872 1.19285 -85.713 1.19285 -3.33016 GPRESSAVG: 49413000 19.5035 -18.6148 -85.2827 -21.1134 -11.062 2.01178 -84.2359 -0.236744 -4.44546 TIMING: 49413000 CPU: 104015, 0.00972474/step Wall: 104015, 0.00972474/step, 1.58567 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49413000 1978.8622 10443.8818 6911.2323 94.3609 -81670.6749 797.4867 0.0000 0.0000 24504.7258 -36940.1253 311.4092 -61444.8511 -36748.7417 311.7955 -294.7382 -254.5917 350851.4584 1.8005 1.3320 PRESSURE: 49413500 347.518 403.804 58.1246 403.804 -322.858 -308.521 58.1246 -308.521 -548.6 GPRESSURE: 49413500 348.396 250.701 35.4177 199.541 -282.479 -298.334 105.459 -519.358 -540.037 PRESSAVG: 49413500 -38.3711 17.9153 -42.7028 17.9153 16.8812 -78.9214 -42.7028 -78.9214 -7.04825 GPRESSAVG: 49413500 -37.6234 17.9417 -42.5075 19.7182 18.2778 -77.2273 -43.0579 -79.7657 -6.43372 TIMING: 49413500 CPU: 104020, 0.0097069/step Wall: 104020, 0.0097069/step, 1.58142 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49413500 1914.9114 10479.9451 6897.0968 103.4727 -81443.5046 555.9191 0.0000 0.0000 24631.3327 -36860.8267 313.0182 -61492.1594 -36673.2421 311.9572 -174.6466 -158.0397 350738.5751 -9.5127 -8.5931 LDB: ============= START OF LOAD BALANCING ============== 104024 LDB: ============== END OF LOAD BALANCING =============== 104024 LDB: =============== DONE WITH MIGRATION ================ 104024 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104025 LDB: Largest compute 2466 load 0.043879 is 13.3% of average load 0.330368 LDB: Average compute 0.012429 is 3.8% of average load 0.330368 LDB: TIME 104025 LOAD: AVG 0.330368 MAX 0.350113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104025 LOAD: AVG 0.330368 MAX 0.350113 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104025 LOAD: AVG 0.330368 MAX 0.347892 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104025 LDB: =============== DONE WITH MIGRATION ================ 104025 Info: useSync: 1 useProxySync: 0 PRESSURE: 49414000 -211.076 86.037 417.537 86.037 -149.027 -381.416 417.537 -381.416 327.328 GPRESSURE: 49414000 33.3675 -12.749 436.17 -14.0534 -201.299 -163.054 453.325 -334.296 185.279 PRESSAVG: 49414000 39.1753 0.643107 15.5455 0.643107 -21.1542 -65.4659 15.5455 -65.4659 -0.406005 GPRESSAVG: 49414000 39.7561 1.23936 17.216 0.893351 -22.9701 -66.5328 15.8261 -64.4723 1.38511 TIMING: 49414000 CPU: 104025, 0.00977845/step Wall: 104025, 0.00977845/step, 1.59171 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49414000 1923.6091 10593.1811 6850.5179 95.9583 -81247.7340 509.8696 0.0000 0.0000 24505.7677 -36768.8302 311.4225 -61274.5980 -36588.5847 311.1157 -10.9251 5.7823 351269.5672 5.8717 6.0571 PRESSURE: 49414500 -112.93 -9.30573 -207.395 -9.30573 36.3797 60.2077 -207.395 60.2077 -155.942 GPRESSURE: 49414500 -62.7231 -26.9332 9.39155 -24.0854 230.072 -44.0805 -200.679 30.9637 -319.679 PRESSAVG: 49414500 -16.4811 48.8651 5.67809 48.8651 12.7173 -6.08377 5.67809 -6.08377 21.8995 GPRESSAVG: 49414500 -17.2957 45.6932 6.73841 46.8971 13.6554 -7.81311 6.08241 -5.10945 21.7015 TIMING: 49414500 CPU: 104030, 0.00975595/step Wall: 104030, 0.00975595/step, 1.5867 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49414500 1946.2019 10441.6005 6912.8003 83.6063 -81436.1475 609.9656 0.0000 0.0000 24473.3418 -36968.6312 311.0104 -61441.9730 -36796.2132 311.0481 -77.4975 -50.7769 349123.0581 6.0452 6.0204 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 829.882 -43.5748 -219.009 -43.5748 299.865 70.4891 -219.009 70.4891 594.343 GPRESSURE: 49415000 779.218 -55.3911 49.6066 -51.409 332.443 78.0598 -239.403 185.564 653.908 PRESSAVG: 49415000 -31.948 2.04989 -73.8786 2.04989 46.9732 -6.8712 -73.8786 -6.8712 -3.64078 GPRESSAVG: 49415000 -32.5835 3.49365 -72.9193 2.13886 45.6015 -5.74702 -74.1086 -8.28068 -3.45542 TIMING: 49415000 CPU: 104035, 0.00992734/step Wall: 104035, 0.00992734/step, 1.61319 hours remaining, 3958.523438 MB of memory 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 1874.3255 10470.4338 6894.6986 80.6047 -81639.3263 896.0804 0.0000 0.0000 24262.9859 -37160.1974 308.3372 -61423.1833 -36978.8987 310.3586 574.6965 588.5229 350176.4819 3.7948 3.1875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49415000 LDB: ============= START OF LOAD BALANCING ============== 104040 LDB: ============== END OF LOAD BALANCING =============== 104040 LDB: =============== DONE WITH MIGRATION ================ 104040 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104040 LDB: Largest compute 140 load 0.041696 is 12.6% of average load 0.331452 LDB: Average compute 0.012416 is 3.7% of average load 0.331452 LDB: TIME 104040 LOAD: AVG 0.331452 MAX 0.353848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104040 LOAD: AVG 0.331452 MAX 0.353848 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104040 LOAD: AVG 0.331452 MAX 0.348109 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104040 LDB: =============== DONE WITH MIGRATION ================ 104040 Info: useSync: 1 useProxySync: 0 PRESSURE: 49415500 -107.101 -228.009 -235.81 -228.009 133.262 10.5484 -235.81 10.5484 -160.721 GPRESSURE: 49415500 -220.852 -188.101 -337.256 -152.724 233.943 33.2082 -149.339 72.6258 -52.0608 PRESSAVG: 49415500 18.6305 -22.467 5.98393 -22.467 5.7033 63.3405 5.98393 63.3405 -5.03333 GPRESSAVG: 49415500 19.1442 -23.1902 5.45694 -22.3335 5.12191 61.8611 5.95667 64.2659 -4.32432 TIMING: 49415500 CPU: 104040, 0.00972567/step Wall: 104040, 0.00972567/step, 1.57907 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49415500 1978.8383 10491.6038 6880.1910 100.0122 -81497.3623 632.0475 0.0000 0.0000 24309.1219 -37105.5476 308.9235 -61414.6695 -36931.5279 309.1158 -44.8532 -12.9899 351602.3742 6.4335 6.6473 PRESSURE: 49416000 158.039 -56.0469 10.6925 -56.0469 154.403 269.951 10.6925 269.951 -343.75 GPRESSURE: 49416000 198.887 -53.4327 132.57 -122.176 122.11 141.34 9.50098 278.618 -294.728 PRESSAVG: 49416000 32.972 -24.9122 22.7177 -24.9122 -22.1369 -5.67428 22.7177 -5.67428 -17.8836 GPRESSAVG: 49416000 34.2318 -25.4327 23.6018 -24.3802 -21.2136 -5.98525 22.4425 -6.37391 -19.0918 TIMING: 49416000 CPU: 104045, 0.00974897/step Wall: 104045, 0.00974897/step, 1.5815 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49416000 1930.9293 10428.1189 6870.9982 94.6029 -81122.5365 473.4424 0.0000 0.0000 24298.3427 -37026.1020 308.7865 -61324.4447 -36854.9616 310.1277 -10.4358 8.7565 350825.5715 -2.3495 -2.0245 PRESSURE: 49416500 757.134 262.373 -453.146 262.373 149.665 287.816 -453.146 287.816 398.58 GPRESSURE: 49416500 753.258 66.8074 -537.006 342.071 269.652 315.429 -158.579 238.37 394.74 PRESSAVG: 49416500 -22.0196 10.823 -29.4278 10.823 3.91637 7.88477 -29.4278 7.88477 -10.7152 GPRESSAVG: 49416500 -21.3535 9.99571 -30.1064 10.6328 3.99344 7.42891 -27.9795 7.60543 -11.4197 TIMING: 49416500 CPU: 104050, 0.00976314/step Wall: 104050, 0.00976314/step, 1.58244 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49416500 1918.1988 10383.2926 6918.3122 82.6931 -81384.9759 740.7583 0.0000 0.0000 24378.2574 -36963.4636 309.8021 -61341.7209 -36793.5110 310.4030 435.1262 472.5500 350755.3067 -9.6061 -9.5933 LDB: ============= START OF LOAD BALANCING ============== 104056 LDB: ============== END OF LOAD BALANCING =============== 104056 LDB: =============== DONE WITH MIGRATION ================ 104056 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104056 LDB: Largest compute 2612 load 0.041654 is 12.7% of average load 0.328288 LDB: Average compute 0.012372 is 3.8% of average load 0.328288 LDB: TIME 104056 LOAD: AVG 0.328288 MAX 0.355624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104056 LOAD: AVG 0.328288 MAX 0.355624 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104056 LOAD: AVG 0.328288 MAX 0.34693 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104056 LDB: =============== DONE WITH MIGRATION ================ 104056 Info: useSync: 1 useProxySync: 0 PRESSURE: 49417000 -353.808 275.843 397.094 275.843 -283.712 -121.041 397.094 -121.041 79.613 GPRESSURE: 49417000 -351.037 262.887 397.224 276.165 -143.315 -309.827 310.562 -153.624 -40.3584 PRESSAVG: 49417000 81.737 37.4987 -22.5908 37.4987 -62.2884 -21.533 -22.5908 -21.533 13.4065 GPRESSAVG: 49417000 81.3262 38.3393 -24.434 37.1621 -62.5 -20.1143 -24.3688 -23.7697 15.1489 TIMING: 49417000 CPU: 104055, 0.00978087/step Wall: 104055, 0.00978087/step, 1.58396 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49417000 1886.5594 10475.5568 6925.1744 91.8770 -81329.4181 711.0303 0.0000 0.0000 24334.1896 -36905.0308 309.2420 -61239.2204 -36724.0570 310.6875 -185.9692 -178.2370 352010.5191 10.9517 11.3250 PRESSURE: 49417500 65.3741 -64.8292 -53.1839 -64.8292 428.182 -97.1002 -53.1839 -97.1002 -144.381 GPRESSURE: 49417500 101.69 -149.142 -206.913 -44.9306 543.209 -24.3376 -139.783 19.5245 -124.294 PRESSAVG: 49417500 -36.5361 -12.2533 -11.6302 -12.2533 37.9684 9.55355 -11.6302 9.55355 -32.6158 GPRESSAVG: 49417500 -36.8409 -13.268 -10.5234 -13.9559 36.6075 8.68753 -9.22278 8.41402 -31.4918 TIMING: 49417500 CPU: 104059, 0.00978509/step Wall: 104059, 0.00978509/step, 1.58328 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49417500 1905.3179 10339.5128 6887.2600 92.2037 -81249.7291 603.3178 0.0000 0.0000 24584.6400 -36837.4767 312.4248 -61422.1168 -36661.6512 309.8076 116.3916 173.5350 350707.7220 -10.3945 -10.5750 PRESSURE: 49418000 -7.83862 183.646 475.391 183.646 -104.642 220.446 475.391 220.446 321.248 GPRESSURE: 49418000 168.216 147.691 495.037 51.7465 -110.034 109.685 438.642 41.6691 201.369 PRESSAVG: 49418000 70.3779 2.36577 -39.3907 2.36577 -41.8701 11.9435 -39.3907 11.9435 9.82882 GPRESSAVG: 49418000 71.0155 3.20311 -40.6982 -0.119885 -42.9789 11.2415 -38.1066 12.5894 9.47172 TIMING: 49418000 CPU: 104064, 0.00976246/step Wall: 104064, 0.00976246/step, 1.57826 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49418000 1898.6734 10429.1776 6976.1344 84.9392 -81403.9821 633.4031 0.0000 0.0000 24460.3331 -36921.3213 310.8451 -61381.6544 -36742.3826 310.7154 69.5891 86.5168 351323.3942 12.7789 12.5028 PRESSURE: 49418500 -187.617 -173.533 -83.6472 -173.533 -598.667 231.576 -83.6472 231.576 -667.611 GPRESSURE: 49418500 -288.983 -125.152 -75.926 -73.6426 -553.176 306.303 -6.30766 175.245 -575.484 PRESSAVG: 49418500 -8.15471 55.2657 9.73736 55.2657 -3.02569 36.8566 9.73736 36.8566 -11.332 GPRESSAVG: 49418500 -8.47278 54.1274 9.31629 53.5065 -0.450301 38.8496 10.8488 36.9063 -11.7929 TIMING: 49418500 CPU: 104069, 0.00975921/step Wall: 104069, 0.00975921/step, 1.57638 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49418500 1967.8389 10417.3695 6924.8461 79.5389 -81061.7928 447.9332 0.0000 0.0000 24468.3779 -36755.8883 310.9473 -61224.2662 -36577.8908 310.1892 -484.6317 -472.5476 351882.6239 -7.5041 -6.9053 LDB: ============= START OF LOAD BALANCING ============== 104071 LDB: ============== END OF LOAD BALANCING =============== 104071 LDB: =============== DONE WITH MIGRATION ================ 104071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104072 LDB: Largest compute 2527 load 0.044727 is 13.6% of average load 0.329720 LDB: Average compute 0.012400 is 3.8% of average load 0.329720 LDB: TIME 104072 LOAD: AVG 0.32972 MAX 0.362873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104072 LOAD: AVG 0.32972 MAX 0.362873 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104072 LOAD: AVG 0.32972 MAX 0.34928 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104072 LDB: =============== DONE WITH MIGRATION ================ 104072 Info: useSync: 1 useProxySync: 0 PRESSURE: 49419000 754.109 43.8382 -196.486 43.8382 263.306 -0.330502 -196.486 -0.330502 65.1991 GPRESSURE: 49419000 746.963 140.254 -213.913 24.3742 464.298 68.5024 -92.8268 -158.193 -67.4381 PRESSAVG: 49419000 52.7952 34.0404 -9.57635 34.0404 -117.068 -13.8979 -9.57635 -13.8979 -9.74435 GPRESSAVG: 49419000 52.8832 34.1743 -10.5058 35.9721 -116.515 -14.0174 -9.32621 -14.1504 -10.1918 TIMING: 49419000 CPU: 104074, 0.00978424/step Wall: 104074, 0.00978424/step, 1.57907 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49419000 1889.0433 10448.3016 6914.0668 99.1265 -81273.3237 631.9477 0.0000 0.0000 24634.1689 -36656.6687 313.0542 -61290.8377 -36476.7520 311.1121 360.8714 381.2745 350207.4722 -24.6724 -24.6078 PRESSURE: 49419500 626.305 -67.4802 162.916 -67.4802 441.975 -19.9649 162.916 -19.9649 180.431 GPRESSURE: 49419500 722.967 -128.277 141.044 89.5178 514.229 -29.0111 298.274 -152.198 104.54 PRESSAVG: 49419500 93.3961 11.6958 -52.5377 11.6958 -65.8389 -43.8089 -52.5377 -43.8089 -6.05629 GPRESSAVG: 49419500 92.0789 9.47931 -53.5226 12.1341 -64.3932 -45.3288 -55.163 -43.6663 -4.75442 TIMING: 49419500 CPU: 104079, 0.00965751/step Wall: 104079, 0.0096575/step, 1.55727 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49419500 1862.6817 10595.2409 6903.6390 81.4946 -81692.4511 758.8435 0.0000 0.0000 24760.6143 -36729.9371 314.6611 -61490.5514 -36543.5341 312.4000 416.2368 447.2455 350450.9011 7.1670 7.6437 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 -244.043 -263.296 -23.9093 -263.296 -208.925 40.9579 -23.9093 40.9579 113.506 GPRESSURE: 49420000 -323.298 -290.534 167.706 -227.194 -106.265 74.8722 48.0123 -27.8545 125.99 PRESSAVG: 49420000 60.4537 -36.1905 -43.5418 -36.1905 -54.4785 31.8652 -43.5418 31.8652 -2.16724 GPRESSAVG: 49420000 62.4353 -34.4101 -44.0115 -36.4702 -54.4495 31.7568 -44.3352 32.8754 -1.33272 TIMING: 49420000 CPU: 104084, 0.009818/step Wall: 104084, 0.009818/step, 1.58179 hours remaining, 3958.523438 MB of memory 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 1910.3525 10467.2562 6869.0038 86.5826 -81138.7217 570.2056 0.0000 0.0000 24613.2620 -36622.0590 312.7885 -61235.3210 -36439.8331 312.2946 -113.1542 -101.1912 352672.2682 1.2693 2.2177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49420000 LDB: ============= START OF LOAD BALANCING ============== 104087 LDB: ============== END OF LOAD BALANCING =============== 104087 LDB: =============== DONE WITH MIGRATION ================ 104087 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104087 LDB: Largest compute 107 load 0.043720 is 13.3% of average load 0.328660 LDB: Average compute 0.012361 is 3.8% of average load 0.328660 LDB: TIME 104087 LOAD: AVG 0.32866 MAX 0.354776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104087 LOAD: AVG 0.32866 MAX 0.354776 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104087 LOAD: AVG 0.32866 MAX 0.347436 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104087 LDB: =============== DONE WITH MIGRATION ================ 104087 Info: useSync: 1 useProxySync: 0 PRESSURE: 49420500 547.137 19.6188 -167.381 19.6188 -244.349 -115.975 -167.381 -115.975 -173.357 GPRESSURE: 49420500 423.176 19.9713 -112.591 85.3207 -145.6 -31.2259 -143.455 -251.072 -100.885 PRESSAVG: 49420500 12.5363 13.3658 40.8716 13.3658 -36.1423 61.1223 40.8716 61.1223 -5.58278 GPRESSAVG: 49420500 11.739 12.7513 41.2324 11.2638 -35.324 60.8728 40.087 61.2144 -4.51723 TIMING: 49420500 CPU: 104089, 0.00967146/step Wall: 104089, 0.00967146/step, 1.55684 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49420500 1861.9639 10343.8796 6887.5950 94.1441 -81385.5503 775.6341 0.0000 0.0000 24477.3612 -36944.9725 311.0615 -61422.3337 -36770.7809 311.3139 43.1437 58.8971 352909.3559 -9.7296 -9.3674 PRESSURE: 49421000 -85.4393 88.3922 -88.5667 88.3922 -175.269 -132.602 -88.5667 -132.602 12.8708 GPRESSURE: 49421000 -65.2827 115.821 -72.9285 30.3924 -136.364 -230.224 -199.715 -73.2931 64.7324 PRESSAVG: 49421000 -10.3178 -38.089 61.7271 -38.089 -88.0653 8.57185 61.7271 8.57185 22.2022 GPRESSAVG: 49421000 -11.8743 -36.6539 62.7311 -38.8797 -86.0533 8.16911 62.3505 7.92726 22.2152 TIMING: 49421000 CPU: 104093, 0.00959926/step Wall: 104093, 0.00959926/step, 1.54388 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49421000 1903.4763 10317.9108 6865.7760 95.2950 -81208.7096 689.8521 0.0000 0.0000 24296.2010 -37040.1984 308.7593 -61336.3994 -36860.8898 310.0012 -82.6126 -45.6381 351353.2652 -25.3937 -25.2375 PRESSURE: 49421500 -73.5529 -130.304 157.313 -130.304 -297.601 213.53 157.313 213.53 -228.676 GPRESSURE: 49421500 -105.097 -132.161 295.561 -69.259 -405.557 102.226 217.191 126.729 -15.3291 PRESSAVG: 49421500 27.5949 6.86892 46.2476 6.86892 -30.6385 -24.1938 46.2476 -24.1938 -11.5259 GPRESSAVG: 49421500 25.8887 4.10188 46.1267 7.1561 -29.5555 -24.8698 44.6169 -23.7019 -10.6044 TIMING: 49421500 CPU: 104098, 0.00970296/step Wall: 104098, 0.00970296/step, 1.55921 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49421500 1923.4392 10530.3542 6890.8925 97.7490 -81265.4196 469.0950 0.0000 0.0000 24316.3505 -37037.5393 309.0153 -61353.8898 -36869.1722 310.6797 -199.9433 -175.3277 351877.1930 -4.8565 -4.7571 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 100 load 0.045075 is 13.7% of average load 0.327961 LDB: Average compute 0.012425 is 3.8% of average load 0.327961 LDB: TIME 104103 LOAD: AVG 0.327961 MAX 0.351596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104103 LOAD: AVG 0.327961 MAX 0.351596 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104103 LOAD: AVG 0.327961 MAX 0.34745 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104103 LDB: =============== DONE WITH MIGRATION ================ 104103 Info: useSync: 1 useProxySync: 0 PRESSURE: 49422000 -25.2554 -216.421 -98.8382 -216.421 362.534 175.726 -98.8382 175.726 10.8147 GPRESSURE: 49422000 69.6805 -167.455 -163.216 -214.316 299.323 404.252 13.9097 234.926 -1.45533 PRESSAVG: 49422000 29.634 -11.4573 -3.06713 -11.4573 -108.177 -39.2963 -3.06713 -39.2963 52.8312 GPRESSAVG: 49422000 30.1345 -13.2859 -2.86431 -10.4408 -108.797 -37.867 -0.656418 -39.6226 52.5886 TIMING: 49422000 CPU: 104103, 0.00975014/step Wall: 104103, 0.00975014/step, 1.56544 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49422000 1934.5031 10403.1679 6864.8032 91.7769 -81410.6772 695.3965 0.0000 0.0000 24421.6038 -36999.4260 310.3529 -61421.0298 -36828.5996 310.0401 116.0310 122.5161 351036.6224 -8.5706 -8.6914 PRESSURE: 49422500 326.151 237.61 0.20954 237.61 203.919 20.6514 0.209541 20.6514 126.007 GPRESSURE: 49422500 403.087 304.847 199.773 122.397 389.095 83.0823 -59.0736 -39.3259 -17.6976 PRESSAVG: 49422500 58.4179 -37.9839 -18.4767 -37.9839 -94.1062 30.6284 -18.4767 30.6284 -5.23097 GPRESSAVG: 49422500 58.8387 -37.4986 -18.5212 -39.3497 -93.929 30.9202 -18.2887 28.9983 -4.83533 TIMING: 49422500 CPU: 104108, 0.00973092/step Wall: 104108, 0.00973092/step, 1.561 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49422500 1940.1753 10343.2615 6837.0646 78.6570 -81708.7883 835.6871 0.0000 0.0000 24323.6356 -37350.3072 309.1079 -61673.9427 -37175.3237 309.4471 218.6923 258.1615 351333.1278 -13.6397 -13.3086 PRESSURE: 49423000 84.1641 -23.6592 388.51 -23.6592 198.105 -242.424 388.51 -242.424 667.33 GPRESSURE: 49423000 61.6787 62.9125 577.007 14.0955 244.408 -112.013 204.287 -232.648 627.209 PRESSAVG: 49423000 61.1787 34.0986 -3.35751 34.0986 4.03412 -5.93307 -3.35751 -5.93307 -2.91969 GPRESSAVG: 49423000 61.0193 34.3887 -3.96588 34.8057 3.59882 -7.07056 -4.18136 -6.87055 -4.23077 TIMING: 49423000 CPU: 104113, 0.00964969/step Wall: 104113, 0.00964969/step, 1.54663 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49423000 1919.8713 10435.3253 6817.1633 89.7249 -81802.2628 840.1663 0.0000 0.0000 24520.5233 -37179.4884 311.6100 -61700.0116 -36990.9667 309.3142 316.5331 311.0986 351185.0399 20.7644 20.1291 LDB: ============= START OF LOAD BALANCING ============== 104118 LDB: ============== END OF LOAD BALANCING =============== 104118 LDB: =============== DONE WITH MIGRATION ================ 104118 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104118 LDB: Largest compute 2764 load 0.042306 is 12.8% of average load 0.329730 LDB: Average compute 0.012428 is 3.8% of average load 0.329730 LDB: TIME 104118 LOAD: AVG 0.32973 MAX 0.355137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104118 LOAD: AVG 0.32973 MAX 0.355137 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104118 LOAD: AVG 0.32973 MAX 0.348484 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104118 LDB: =============== DONE WITH MIGRATION ================ 104118 Info: useSync: 1 useProxySync: 0 PRESSURE: 49423500 -620.43 84.0079 -158.884 84.0079 -212.798 -227.378 -158.884 -227.378 -287.375 GPRESSURE: 49423500 -599.827 -112.546 -268.846 108.905 -243.55 -203.547 -204.086 -292.657 -168.507 PRESSAVG: 49423500 -54.9622 83.8617 -8.39614 83.8617 51.5812 -41.8039 -8.39614 -41.8039 24.5796 GPRESSAVG: 49423500 -54.0798 84.4274 -9.16709 82.653 51.3007 -42.2598 -9.37956 -40.7605 23.2691 TIMING: 49423500 CPU: 104118, 0.00973108/step Wall: 104118, 0.00973108/step, 1.55832 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49423500 1895.9881 10547.6736 6887.9902 94.4581 -81267.5542 447.5997 0.0000 0.0000 24530.3875 -36863.4569 311.7354 -61393.8444 -36685.4410 310.2182 -373.5343 -337.2948 351271.8458 7.0662 6.8300 PRESSURE: 49424000 -307.584 -336.585 -236.799 -336.585 274.186 155.839 -236.799 155.839 547.928 GPRESSURE: 49424000 -153.268 -351.431 -117.828 -110.955 331.163 118.46 -406.696 68.1938 389.453 PRESSAVG: 49424000 -55.9727 18.7275 -24.602 18.7275 -46.7389 -61.8399 -24.602 -61.8399 6.77078 GPRESSAVG: 49424000 -55.8882 20.8049 -23.6535 19.3048 -44.9686 -62.757 -25.6024 -64.2337 7.7256 TIMING: 49424000 CPU: 104123, 0.00969809/step Wall: 104123, 0.00969809/step, 1.55169 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49424000 1901.4145 10395.8480 6902.5718 88.8297 -81240.6606 639.5949 0.0000 0.0000 24254.9195 -37057.4821 308.2347 -61312.4017 -36881.2218 311.0096 171.5104 189.1157 351422.1427 -31.9803 -31.0437 PRESSURE: 49424500 -351.347 -39.6204 278.974 -39.6204 -380.644 -262.651 278.974 -262.651 -30.1173 GPRESSURE: 49424500 -237.812 -31.5342 245.623 -26.4392 -412.206 -377.958 188.022 4.8553 -39.0917 PRESSAVG: 49424500 -18.6265 28.9547 -58.8606 28.9547 16.1054 -4.8711 -58.8606 -4.8711 -0.668974 GPRESSAVG: 49424500 -19.1105 30.1797 -58.144 27.4453 14.8187 -7.94265 -58.2092 -3.78368 0.187592 TIMING: 49424500 CPU: 104127, 0.00978067/step Wall: 104127, 0.00978067/step, 1.56355 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49424500 1966.4648 10317.5731 6874.4983 89.6077 -81365.6350 511.5529 0.0000 0.0000 24255.0529 -37350.8854 308.2364 -61605.9383 -37177.7380 309.7323 -254.0362 -229.7033 351731.3984 -1.0633 -1.3681 LDB: ============= START OF LOAD BALANCING ============== 104134 LDB: ============== END OF LOAD BALANCING =============== 104134 LDB: =============== DONE WITH MIGRATION ================ 104134 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104134 LDB: Largest compute 2770 load 0.042835 is 13.1% of average load 0.326977 LDB: Average compute 0.012356 is 3.8% of average load 0.326977 LDB: TIME 104134 LOAD: AVG 0.326977 MAX 0.353331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104134 LOAD: AVG 0.326977 MAX 0.353331 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104134 LOAD: AVG 0.326977 MAX 0.345846 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104134 LDB: =============== DONE WITH MIGRATION ================ 104134 Info: useSync: 1 useProxySync: 0 PRESSURE: 49425000 -152.664 -66.7763 134.123 -66.7763 -33.3339 -234.028 134.123 -234.028 -209.936 GPRESSURE: 49425000 -103.5 -44.2298 85.8332 47.7897 -111.375 -240.024 -43.8296 -109.015 -153.829 PRESSAVG: 49425000 1.83732 2.47922 -0.453505 2.47922 -6.56138 -42.915 -0.453505 -42.915 19.8949 GPRESSAVG: 49425000 3.91128 0.979065 -1.70942 3.67277 -8.76137 -40.8664 -1.51699 -42.0466 20.3806 TIMING: 49425000 CPU: 104132, 0.00972873/step Wall: 104132, 0.00972873/step, 1.55389 hours remaining, 3958.523438 MB of memory 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 1855.6943 10354.7173 6914.3984 82.6429 -81421.7439 695.6802 0.0000 0.0000 24220.5099 -37298.1009 307.7974 -61518.6109 -37122.5481 308.5097 -131.9781 -122.9015 353300.2160 5.0570 5.1768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49425000 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: 49425500 393.286 51.6495 119.616 51.6495 454.31 -101.502 119.616 -101.502 180.562 GPRESSURE: 49425500 490.493 122.545 -0.486361 82.9119 451.081 -120.972 120.025 -81.4355 127.458 PRESSAVG: 49425500 62.0312 -28.2529 1.29092 -28.2529 -36.4486 22.4001 1.29092 22.4001 -7.13554 GPRESSAVG: 49425500 61.8008 -25.9836 1.02972 -29.1542 -35.8901 22.629 2.93622 19.6493 -8.26748 TIMING: 49425500 CPU: 104137, 0.00984141/step Wall: 104137, 0.00984141/step, 1.57053 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49425500 1860.9401 10526.4372 6858.4550 76.0700 -81499.3954 847.8245 0.0000 0.0000 24513.4603 -36816.2083 311.5202 -61329.6686 -36648.1454 309.6878 342.7194 356.3441 351885.6614 6.1490 5.8811 PRESSURE: 49426000 -814.444 265.199 37.8309 265.199 -657.722 -155.96 37.8309 -155.96 -191.591 GPRESSURE: 49426000 -730.962 142.247 -119.506 199.611 -535.581 -264.812 56.9757 129.345 -320.137 PRESSAVG: 49426000 -36.0896 17.3644 -70.2634 17.3644 23.543 11.0402 -70.2634 11.0402 9.826 GPRESSAVG: 49426000 -36.9237 17.6369 -71.6374 19.4244 22.8629 9.65516 -70.319 15.8352 9.74514 TIMING: 49426000 CPU: 104142, 0.00971984/step Wall: 104142, 0.00971984/step, 1.54977 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49426000 1968.6902 10524.0416 6873.6886 104.8151 -81232.5633 375.7154 0.0000 0.0000 24236.0259 -37149.5864 307.9946 -61385.6123 -36981.1427 311.0765 -554.5858 -528.8934 349865.6351 -0.9069 -1.4386 PRESSURE: 49426500 195.928 15.2092 -9.98482 15.2092 -213.905 17.6494 -9.98482 17.6494 109.483 GPRESSURE: 49426500 145.024 210.168 46.3477 102.592 -215.834 210.481 22.8389 74.1676 240.611 PRESSAVG: 49426500 -54.0561 23.608 58.5758 23.608 33.1039 9.54091 58.5758 9.54091 -13.1366 GPRESSAVG: 49426500 -52.7202 23.3613 58.7329 25.6353 32.7521 9.34951 58.583 8.65143 -10.7469 TIMING: 49426500 CPU: 104147, 0.00975211/step Wall: 104147, 0.00975211/step, 1.55356 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49426500 1871.2106 10587.3266 6907.2405 92.0406 -81288.1405 600.0215 0.0000 0.0000 24401.7051 -36828.5957 310.1000 -61230.3007 -36650.8995 310.6722 30.5022 56.6005 350302.7294 -11.3629 -10.2383 LDB: ============= START OF LOAD BALANCING ============== 104149 LDB: ============== END OF LOAD BALANCING =============== 104149 LDB: =============== DONE WITH MIGRATION ================ 104149 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104150 LDB: Largest compute 107 load 0.043357 is 13.2% of average load 0.329383 LDB: Average compute 0.012417 is 3.8% of average load 0.329383 LDB: TIME 104150 LOAD: AVG 0.329383 MAX 0.357084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104150 LOAD: AVG 0.329383 MAX 0.357084 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104150 LOAD: AVG 0.329383 MAX 0.348388 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104150 LDB: =============== DONE WITH MIGRATION ================ 104150 Info: useSync: 1 useProxySync: 0 PRESSURE: 49427000 488.425 37.8648 96.131 37.8648 454.633 -246.986 96.131 -246.986 512.813 GPRESSURE: 49427000 515.966 49.6053 -40.0319 -67.9639 514.99 -185.544 139.037 -235.204 509.902 PRESSAVG: 49427000 20.4805 19.4906 32.2827 19.4906 -25.9832 45.0626 32.2827 45.0626 3.1955 GPRESSAVG: 49427000 21.1337 19.6979 32.6443 16.6998 -26.1782 46.2368 30.9072 45.0439 2.38403 TIMING: 49427000 CPU: 104152, 0.00964175/step Wall: 104152, 0.00964175/step, 1.53465 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49427000 1869.4537 10417.1429 6923.4961 102.7206 -81141.4391 581.9313 0.0000 0.0000 24460.8555 -36785.8389 310.8517 -61246.6944 -36605.9899 311.0639 485.2905 513.6193 350744.6568 -0.7690 -0.8868 PRESSURE: 49427500 177.019 -107.957 165.773 -107.957 -777.221 121.187 165.773 121.187 -147.306 GPRESSURE: 49427500 173.632 -48.5113 251.049 -80.6516 -636.734 127.562 294.245 -87.3218 -209.93 PRESSAVG: 49427500 17.6818 21.42 23.9095 21.42 5.76976 35.8415 23.9095 35.8415 -14.9376 GPRESSAVG: 49427500 18.7635 20.1952 24.034 21.3941 4.18445 37.2401 24.5681 33.3124 -14.2996 TIMING: 49427500 CPU: 104157, 0.00966989/step Wall: 104157, 0.00966989/step, 1.53778 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49427500 1889.5720 10419.0603 6872.3192 77.6456 -81492.5527 663.5225 0.0000 0.0000 24563.2979 -37007.1352 312.1536 -61570.4331 -36824.8695 310.2293 -249.1693 -224.3440 351801.0104 2.8380 2.8828 PRESSURE: 49428000 -739.96 159.825 269.417 159.825 -406.974 16.3312 269.417 16.3312 -304.019 GPRESSURE: 49428000 -665.618 316.383 61.7224 88.0359 -400.924 103.233 160.551 243.305 -317.251 PRESSAVG: 49428000 -11.3342 -23.4256 44.5317 -23.4256 14.1219 60.8892 44.5317 60.8892 -10.0829 GPRESSAVG: 49428000 -12.5022 -21.7299 43.9271 -23.882 14.0533 62.5417 42.9409 60.8557 -11.1797 TIMING: 49428000 CPU: 104161, 0.00963625/step Wall: 104161, 0.00963625/step, 1.53109 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49428000 1944.6473 10413.2897 6903.6944 87.1646 -81303.0761 574.5077 0.0000 0.0000 24540.6055 -36839.1670 311.8652 -61379.7725 -36668.7871 311.0390 -483.6511 -461.2643 351297.3117 -2.4317 -3.2095 LDB: ============= START OF LOAD BALANCING ============== 104165 LDB: ============== END OF LOAD BALANCING =============== 104165 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104165 LDB: ============= START OF LOAD BALANCING ============== 104165 LDB: Largest compute 78 load 0.042169 is 12.8% of average load 0.329500 LDB: Average compute 0.012424 is 3.8% of average load 0.329500 LDB: TIME 104165 LOAD: AVG 0.3295 MAX 0.353003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104165 LOAD: AVG 0.3295 MAX 0.353003 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104165 LOAD: AVG 0.3295 MAX 0.348799 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104165 LDB: =============== DONE WITH MIGRATION ================ 104165 Info: useSync: 1 useProxySync: 0 PRESSURE: 49428500 322.126 -359.382 -105.318 -359.382 -86.9231 439.361 -105.318 439.361 99.8093 GPRESSURE: 49428500 428.455 -316.054 -96.7733 -454.756 -124.117 454.927 56.3945 405.021 146.964 PRESSAVG: 49428500 20.6053 19.1906 56.2656 19.1906 21.919 113.212 56.2656 113.212 6.40751 GPRESSAVG: 49428500 20.5198 17.5686 56.263 17.5469 23.0055 113.099 56.7145 112.723 6.70459 TIMING: 49428500 CPU: 104166, 0.00972344/step Wall: 104166, 0.00972344/step, 1.5436 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49428500 1948.9906 10451.3010 6934.7143 80.2696 -81310.7663 599.4443 0.0000 0.0000 24319.2166 -36976.8299 309.0518 -61296.0465 -36802.0909 310.0568 111.6706 150.4342 350956.2271 16.3106 16.7433 PRESSURE: 49429000 579.607 -211.722 74.0125 -211.722 -361.338 -281.638 74.0125 -281.638 234.616 GPRESSURE: 49429000 624.362 -228.521 8.34825 -228.59 -287.18 -233.354 89.1074 -210.713 211.177 PRESSAVG: 49429000 44.2549 13.2293 38.5388 13.2293 -38.5273 50.2957 38.5388 50.2957 17.641 GPRESSAVG: 49429000 44.4534 11.6142 39.2315 13.7884 -39.0501 51.3214 37.3434 48.603 18.2015 TIMING: 49429000 CPU: 104171, 0.00970542/step Wall: 104171, 0.00970542/step, 1.53939 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49429000 1918.5846 10375.0849 6870.6479 88.8333 -81446.2431 710.8884 0.0000 0.0000 24462.5695 -37019.6346 310.8735 -61482.2041 -36838.9333 310.7041 150.9617 182.7867 351228.8534 7.7896 7.8683 PRESSURE: 49429500 153.835 237.383 -148.371 237.383 281.847 322.446 -148.371 322.446 69.2368 GPRESSURE: 49429500 116.727 395.802 -68.43 172.008 194.282 203.806 -154.187 46.1551 125.226 PRESSAVG: 49429500 35.6642 -46.9611 -9.32513 -46.9611 -17.5589 -50.6873 -9.32513 -50.6873 29.8883 GPRESSAVG: 49429500 33.9972 -46.0383 -10.5854 -44.8561 -18.1543 -51.7592 -8.5663 -50.1721 29.6737 TIMING: 49429500 CPU: 104176, 0.00972725/step Wall: 104176, 0.00972724/step, 1.5415 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49429500 1953.4498 10475.2669 6906.5007 97.3844 -81582.6749 757.7198 0.0000 0.0000 24416.5725 -36975.7807 310.2890 -61392.3532 -36800.1831 310.3978 168.3063 145.4117 351292.9093 15.9979 15.1722 LDB: ============= START OF LOAD BALANCING ============== 104180 LDB: ============== END OF LOAD BALANCING =============== 104180 LDB: =============== DONE WITH MIGRATION ================ 104180 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104181 LDB: Largest compute 2547 load 0.042167 is 12.8% of average load 0.329093 LDB: Average compute 0.012447 is 3.8% of average load 0.329093 LDB: TIME 104181 LOAD: AVG 0.329093 MAX 0.357677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104181 LOAD: AVG 0.329093 MAX 0.357677 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104181 LOAD: AVG 0.329093 MAX 0.348505 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104181 LDB: =============== DONE WITH MIGRATION ================ 104181 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 -175.267 437.807 -290.983 437.807 172.42 -195.913 -290.983 -195.913 -165.18 GPRESSURE: 49430000 -150.679 385.654 -342.658 352.423 59.5493 -312.793 -377.323 -119.77 -91.8666 PRESSAVG: 49430000 7.73462 85.634 -20.0378 85.634 9.34356 -21.2938 -20.0378 -21.2938 4.6253 GPRESSAVG: 49430000 7.54245 85.2048 -18.4488 85.3 7.56705 -21.4617 -21.1133 -20.4152 5.58266 TIMING: 49430000 CPU: 104181, 0.00967109/step Wall: 104181, 0.00967109/step, 1.53126 hours remaining, 3958.523438 MB of memory 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 1804.3218 10470.1550 6920.1792 84.5442 -81212.4437 540.3051 0.0000 0.0000 24420.0016 -36972.9368 310.3326 -61392.9384 -36804.9618 310.8737 -56.0092 -60.9989 350627.7700 7.2345 6.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49430000 PRESSURE: 49430500 -190.133 2.15033 -26.8234 2.15033 -500.415 -60.5518 -26.8234 -60.5518 -93.4515 GPRESSURE: 49430500 -86.2771 48.221 -4.9882 -30.8038 -471.56 133.388 -218.648 -187.29 -156.137 PRESSAVG: 49430500 -7.73522 86.5249 3.42744 86.5249 12.4064 -19.2174 3.42744 -19.2174 -6.1522 GPRESSAVG: 49430500 -8.01075 85.6083 1.81776 87.2607 13.89 -20.9784 4.19491 -16.8025 -5.83485 TIMING: 49430500 CPU: 104186, 0.00961689/step Wall: 104186, 0.00961688/step, 1.52134 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49430500 1916.3067 10427.7512 6906.4705 97.9785 -81168.6976 450.4018 0.0000 0.0000 24374.0241 -36995.7648 309.7483 -61369.7889 -36819.2349 310.4064 -261.3332 -237.9916 349817.7273 -0.4937 0.0148 PRESSURE: 49431000 602.389 -35.1113 265.016 -35.1113 426.73 104.89 265.016 104.89 328.111 GPRESSURE: 49431000 572.515 -18.6816 264.486 176.447 548.485 129.369 121.871 -191.499 249.923 PRESSAVG: 49431000 6.43892 -11.4222 16.5671 -11.4222 -29.3975 1.40469 16.5671 1.40469 -2.68576 GPRESSAVG: 49431000 7.48985 -8.89411 19.3754 -11.4671 -30.3588 0.857499 17.6031 0.73603 -1.63983 TIMING: 49431000 CPU: 104190, 0.00957142/step Wall: 104190, 0.00957143/step, 1.51282 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49431000 1914.9072 10552.2431 6903.9488 93.8341 -81563.0814 695.6093 0.0000 0.0000 24507.2210 -36895.3180 311.4410 -61402.5390 -36726.7232 310.6286 452.4096 456.9745 350058.8431 -8.5481 -8.1696 LDB: ============= START OF LOAD BALANCING ============== 104196 LDB: ============== END OF LOAD BALANCING =============== 104196 LDB: =============== DONE WITH MIGRATION ================ 104196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104196 LDB: Largest compute 100 load 0.043664 is 13.2% of average load 0.329579 LDB: Average compute 0.012455 is 3.8% of average load 0.329579 LDB: TIME 104196 LOAD: AVG 0.329579 MAX 0.353285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104196 LOAD: AVG 0.329579 MAX 0.353285 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104196 LOAD: AVG 0.329579 MAX 0.348669 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104196 LDB: =============== DONE WITH MIGRATION ================ 104196 Info: useSync: 1 useProxySync: 0 PRESSURE: 49431500 -165.592 23.6621 352.957 23.6621 182.247 -198.258 352.957 -198.258 -538.755 GPRESSURE: 49431500 -88.9022 -87.1163 388.155 83.9119 248.849 -235.968 315.698 -23.7047 -559.834 PRESSAVG: 49431500 17.4208 55.6745 -75.6512 55.6745 -26.0304 5.51791 -75.6512 5.51791 16.5731 GPRESSAVG: 49431500 18.2578 55.6123 -76.5477 54.7524 -25.8469 5.43715 -76.4551 3.14044 18.1629 TIMING: 49431500 CPU: 104195, 0.00973877/step Wall: 104195, 0.00973877/step, 1.53791 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49431500 1932.3769 10550.7461 6881.7736 100.3255 -81694.0027 624.3978 0.0000 0.0000 24540.7581 -37063.6248 311.8671 -61604.3829 -36896.2942 310.8222 -174.0337 -133.2960 350174.0855 2.6545 3.5246 PRESSURE: 49432000 189.894 94.4922 3.56716 94.4922 644.932 -289.667 3.56716 -289.667 -117.213 GPRESSURE: 49432000 169.272 -23.838 60.697 157.872 524.942 -293.017 -35.5123 -132.843 56.1867 PRESSAVG: 49432000 3.49222 -6.73224 -25.2076 -6.73224 45.4851 -55.3717 -25.2076 -55.3717 -14.1894 GPRESSAVG: 49432000 4.58827 -7.14161 -25.264 -4.48478 44.4525 -55.0951 -24.3656 -53.7414 -16.0822 TIMING: 49432000 CPU: 104200, 0.00972234/step Wall: 104200, 0.00972235/step, 1.53397 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49432000 1908.4763 10350.1023 6877.8007 80.8812 -81200.9118 512.6319 0.0000 0.0000 24387.4779 -37083.5415 309.9192 -61471.0194 -36898.6736 310.0165 239.2043 250.1336 349012.3705 11.5960 10.9862 PRESSURE: 49432500 -48.4541 212.854 -178.711 212.854 -230.463 178.272 -178.711 178.272 122.941 GPRESSURE: 49432500 -164.949 250.338 -320.941 143.323 -156.835 292.972 -222.54 181.887 239.175 PRESSAVG: 49432500 -11.672 -2.47885 3.74986 -2.47885 13.0732 -24.0116 3.74986 -24.0116 4.7918 GPRESSAVG: 49432500 -10.7887 -0.810242 3.41247 -4.34895 11.6674 -23.6089 2.33479 -24.1711 6.46989 TIMING: 49432500 CPU: 104205, 0.00969817/step Wall: 104205, 0.00969817/step, 1.52881 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49432500 1860.7978 10480.6078 6886.2388 83.6487 -81417.9349 510.1039 0.0000 0.0000 24375.6444 -37220.8935 309.7689 -61596.5379 -37045.9681 309.9005 -51.9920 -27.5362 351519.4656 2.0643 2.4495 LDB: ============= START OF LOAD BALANCING ============== 104211 LDB: ============== END OF LOAD BALANCING =============== 104211 LDB: =============== DONE WITH MIGRATION ================ 104211 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104212 LDB: Largest compute 91 load 0.043569 is 13.2% of average load 0.330848 LDB: Average compute 0.012449 is 3.8% of average load 0.330848 LDB: TIME 104212 LOAD: AVG 0.330848 MAX 0.361191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104212 LOAD: AVG 0.330848 MAX 0.361191 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104212 LOAD: AVG 0.330848 MAX 0.350525 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104212 LDB: =============== DONE WITH MIGRATION ================ 104212 Info: useSync: 1 useProxySync: 0 PRESSURE: 49433000 104.627 623.194 275.443 623.194 404.754 -71.3729 275.443 -71.3729 139.794 GPRESSURE: 49433000 135.973 306.326 70.676 355.307 337.738 -187.092 269.04 -122.674 169.132 PRESSAVG: 49433000 -43.6193 2.79723 -5.00492 2.79723 28.6413 -16.8782 -5.00492 -16.8782 17.311 GPRESSAVG: 49433000 -43.273 3.14708 -5.19352 3.63675 29.859 -16.5092 -6.08525 -13.5653 16.2863 TIMING: 49433000 CPU: 104210, 0.00977162/step Wall: 104210, 0.00977162/step, 1.53903 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49433000 1927.8476 10464.3328 6870.7715 81.5101 -81461.6367 624.7041 0.0000 0.0000 24368.8121 -37123.6585 309.6820 -61492.4706 -36950.2558 310.9287 216.3916 214.2809 350539.9209 0.7777 0.9574 PRESSURE: 49433500 -390.849 -32.5898 253.859 -32.5898 186.546 63.8406 253.859 63.8406 -142.276 GPRESSURE: 49433500 -333.748 -140.995 125.049 -70.3169 284.814 -2.10459 334.813 240.112 -226.902 PRESSAVG: 49433500 13.5035 27.4264 -26.0655 27.4264 -20.9177 -9.90812 -26.0655 -9.90812 -10.6916 GPRESSAVG: 49433500 15.4475 26.9565 -24.9342 27.0047 -19.8071 -6.64205 -24.9631 -8.60548 -12.6581 TIMING: 49433500 CPU: 104215, 0.00967837/step Wall: 104215, 0.00967837/step, 1.523 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49433500 1883.7745 10389.6998 6981.6903 90.8725 -81471.5976 573.1667 0.0000 0.0000 24445.4456 -37106.9482 310.6559 -61552.3938 -36926.4766 309.9894 -115.5264 -91.9454 351077.4588 -6.0353 -5.6726 PRESSURE: 49434000 201.929 73.6102 -142.139 73.6102 147.659 -33.3353 -142.139 -33.3353 -274.003 GPRESSURE: 49434000 229.46 5.05423 -105.257 47.7408 162.545 -20.2932 -107.007 144.596 -283.422 PRESSAVG: 49434000 16.3449 12.0386 -1.99989 12.0386 -12.8924 25.091 -1.99989 25.091 11.0687 GPRESSAVG: 49434000 17.7807 13.6523 -2.25847 14.0569 -13.745 23.9124 -2.18902 24.8828 9.73268 TIMING: 49434000 CPU: 104220, 0.00970826/step Wall: 104220, 0.00970826/step, 1.52635 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49434000 1887.6548 10417.5220 6928.9514 103.4096 -81639.5343 762.1031 0.0000 0.0000 24457.1991 -37082.6943 310.8053 -61539.8934 -36921.9596 309.7871 25.1949 36.1944 349793.7999 4.8404 4.5894 PRESSURE: 49434500 -228.999 -170.026 93.1232 -170.026 -592.61 -76.0386 93.1232 -76.0386 -213.914 GPRESSURE: 49434500 -155.497 -94.442 -5.82194 -10.9051 -693.766 -15.0207 138.002 -292.432 -105.058 PRESSAVG: 49434500 37.0397 8.06366 -22.6084 8.06366 -1.736 -45.4865 -22.6084 -45.4865 13.8232 GPRESSAVG: 49434500 37.4631 6.43144 -22.7603 7.77395 -3.84141 -45.4809 -22.1737 -47.7802 13.8228 TIMING: 49434500 CPU: 104224, 0.00974439/step Wall: 104224, 0.00974439/step, 1.53068 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49434500 1938.8275 10430.5930 6930.9117 81.0993 -81575.2929 701.4383 0.0000 0.0000 24418.3791 -37074.0440 310.3119 -61492.4232 -36891.1204 310.4947 -345.1743 -318.1071 350334.6636 16.3756 15.8148 LDB: ============= START OF LOAD BALANCING ============== 104227 LDB: ============== END OF LOAD BALANCING =============== 104227 LDB: =============== DONE WITH MIGRATION ================ 104227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104227 LDB: Largest compute 2528 load 0.041211 is 12.5% of average load 0.330638 LDB: Average compute 0.012450 is 3.8% of average load 0.330638 LDB: TIME 104227 LOAD: AVG 0.330638 MAX 0.352521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104227 LOAD: AVG 0.330638 MAX 0.352521 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104227 LOAD: AVG 0.330638 MAX 0.349457 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104227 LDB: =============== DONE WITH MIGRATION ================ 104227 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49435000 WRITING COORDINATES TO RESTART FILE AT STEP 49435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49435000 1046.98 -165.123 -62.4051 -165.123 -220.275 -392.029 -62.4051 -392.029 -490.009 GPRESSURE: 49435000 929.763 -29.1803 -19.2414 -157.079 -37.179 -410.749 5.98082 -386.922 -499.662 PRESSAVG: 49435000 21.2017 -22.1362 31.6733 -22.1362 -61.7991 -0.955125 31.6733 -0.955125 -9.90354 GPRESSAVG: 49435000 20.0808 -22.2625 32.3824 -21.8855 -61.292 -1.76327 31.4737 0.646847 -10.0335 TIMING: 49435000 CPU: 104229, 0.00976805/step Wall: 104229, 0.00976805/step, 1.53304 hours remaining, 3958.523438 MB of memory 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 1896.0301 10392.9444 6896.3652 88.6512 -81602.3464 711.4842 0.0000 0.0000 24294.5466 -37322.3246 308.7383 -61616.8712 -37149.5520 309.8585 112.2332 130.9740 350986.5497 -16.8336 -17.0816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49435000 PRESSURE: 49435500 336.696 -244.563 -50.3679 -244.563 188.965 98.6816 -50.3679 98.6816 -72.9871 GPRESSURE: 49435500 453.204 -124.993 42.6208 -179.386 176.007 151.409 -63.345 171.977 -125.75 PRESSAVG: 49435500 43.082 -31.707 -12.354 -31.707 -1.78476 3.0902 -12.354 3.0902 -2.47366 GPRESSAVG: 49435500 39.2088 -31.8317 -13.7457 -34.4977 -2.58989 3.91073 -12.8541 1.3349 0.0750383 TIMING: 49435500 CPU: 104234, 0.00972925/step Wall: 104234, 0.00972924/step, 1.5256 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49435500 1936.8391 10364.8266 6956.8705 89.6653 -81823.1192 893.0642 0.0000 0.0000 24420.1982 -37161.6552 310.3351 -61581.8534 -36984.3997 309.9434 150.8915 167.8204 350492.2848 12.9412 12.2313 PRESSURE: 49436000 -237.421 13.4386 125.336 13.4386 137.209 -248.212 125.336 -248.212 315.673 GPRESSURE: 49436000 -156.425 -167.237 -20.6202 11.3234 130.696 -104.55 232.545 -98.0314 327.766 PRESSAVG: 49436000 50.9723 19.505 12.4051 19.505 -50.2944 -51.0797 12.4051 -51.0797 8.68264 GPRESSAVG: 49436000 51.0815 17.6375 12.4296 19.5101 -48.8412 -51.5273 12.2386 -49.306 9.58377 TIMING: 49436000 CPU: 104239, 0.00969609/step Wall: 104239, 0.00969609/step, 1.51905 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49436000 1999.6143 10440.1562 6923.1630 92.7063 -81875.1814 909.2277 0.0000 0.0000 24645.1594 -36865.1545 313.1939 -61510.3139 -36692.6987 310.3690 71.8204 100.6792 349817.6442 3.1202 3.9414 LDB: ============= START OF LOAD BALANCING ============== 104242 LDB: ============== END OF LOAD BALANCING =============== 104242 LDB: =============== DONE WITH MIGRATION ================ 104242 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104243 LDB: Largest compute 628 load 0.043365 is 13.1% of average load 0.330060 LDB: Average compute 0.012453 is 3.8% of average load 0.330060 LDB: TIME 104243 LOAD: AVG 0.33006 MAX 0.356621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104243 LOAD: AVG 0.33006 MAX 0.356621 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104243 LOAD: AVG 0.33006 MAX 0.349022 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104243 LDB: =============== DONE WITH MIGRATION ================ 104243 Info: useSync: 1 useProxySync: 0 PRESSURE: 49436500 149.894 61.0491 642.811 61.0491 730.986 -145.355 642.811 -145.355 -20.7237 GPRESSURE: 49436500 157.387 70.3301 411.503 93.4091 804.296 -150.529 496.562 -156.056 -22.1879 PRESSAVG: 49436500 -1.57837 37.2505 -4.35994 37.2505 -9.12194 -2.75544 -4.35994 -2.75544 -26.0391 GPRESSAVG: 49436500 -2.52047 38.177 -8.29584 37.1502 -8.65358 -1.99109 -5.20826 -2.3928 -26.5448 TIMING: 49436500 CPU: 104244, 0.00968198/step Wall: 104244, 0.00968198/step, 1.5155 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49436500 1877.2912 10417.9541 6906.4020 97.8275 -81774.6893 884.4223 0.0000 0.0000 24445.9032 -37144.8890 310.6617 -61590.7922 -36959.5880 310.9935 286.7188 313.1649 350400.2827 -12.2465 -12.5730 PRESSURE: 49437000 1.81674 18.1201 136.378 18.1201 521.917 154.143 136.378 154.143 84.8789 GPRESSURE: 49437000 78.127 -120.435 214.015 82.7978 523.377 287.559 164.316 124.269 83.3886 PRESSAVG: 49437000 -23.1089 9.04086 7.55403 9.04086 -43.729 -37.1497 7.55403 -37.1497 4.01025 GPRESSAVG: 49437000 -23.9367 9.86464 7.54322 10.4998 -44.801 -36.6112 9.46684 -37.0668 5.44938 TIMING: 49437000 CPU: 104249, 0.00978089/step Wall: 104249, 0.00978089/step, 1.52962 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49437000 1891.1546 10485.9698 6912.2498 91.8918 -81572.5796 691.4877 0.0000 0.0000 24306.2545 -37193.5714 308.8870 -61499.8259 -37020.1223 309.0662 202.8710 228.2974 349155.8314 -20.9426 -21.0961 PRESSURE: 49437500 345.058 -136.415 -414.099 -136.415 1349.77 337.058 -414.099 337.058 -196.211 GPRESSURE: 49437500 357.38 -184.848 -431.404 -88.5748 1297.55 289.433 -603.777 307.749 -109.914 PRESSAVG: 49437500 -23.4926 2.95187 -33.3792 2.95187 33.9164 8.10478 -33.3792 8.10478 -2.86091 GPRESSAVG: 49437500 -23.3293 2.78097 -33.4294 3.31598 33.288 7.77729 -33.969 8.415 -3.91484 TIMING: 49437500 CPU: 104254, 0.00976717/step Wall: 104254, 0.00976717/step, 1.52612 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49437500 1856.7292 10534.0893 6910.0194 96.9308 -81589.7394 701.4427 0.0000 0.0000 24474.1274 -37016.4006 311.0204 -61490.5280 -36837.3582 309.9228 499.5388 515.0046 349585.1775 2.5210 2.0146 LDB: ============= START OF LOAD BALANCING ============== 104258 LDB: ============== END OF LOAD BALANCING =============== 104258 LDB: =============== DONE WITH MIGRATION ================ 104258 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104258 LDB: Largest compute 139 load 0.044056 is 13.3% of average load 0.330334 LDB: Average compute 0.012448 is 3.8% of average load 0.330334 LDB: TIME 104258 LOAD: AVG 0.330334 MAX 0.349029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104258 LOAD: AVG 0.330334 MAX 0.349029 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104258 LOAD: AVG 0.330334 MAX 0.349029 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104258 LDB: =============== DONE WITH MIGRATION ================ 104258 Info: useSync: 1 useProxySync: 0 PRESSURE: 49438000 369.05 -95.9565 -250.037 -95.9565 417.509 -305.596 -250.037 -305.596 -230.153 GPRESSURE: 49438000 364.749 56.7772 -223.423 -88.1201 347.091 -394.032 -349.124 -249.626 -70.3002 PRESSAVG: 49438000 26.2331 16.5946 -9.51967 16.5946 -17.6382 -4.64629 -9.51967 -4.64629 7.37156 GPRESSAVG: 49438000 26.6271 16.8036 -9.54519 17.6593 -18.3344 -4.97182 -10.2988 -3.09416 7.54487 TIMING: 49438000 CPU: 104259, 0.00969373/step Wall: 104259, 0.00969373/step, 1.5133 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49438000 1880.3554 10342.6079 6832.0225 97.9051 -81228.4685 523.7514 0.0000 0.0000 24450.3541 -37101.4721 310.7183 -61551.8262 -36926.8106 310.0637 185.4689 213.8468 349975.3354 5.3222 5.2792 PRESSURE: 49438500 -245.553 -15.1338 -22.6156 -15.1338 -310.268 159.614 -22.6156 159.614 75.7793 GPRESSURE: 49438500 -156.273 58.2405 72.3725 6.94776 -295.966 -34.6135 -181.651 198.567 49.2899 PRESSAVG: 49438500 20.8891 45.2987 26.5 45.2987 -11.7736 -27.805 26.5 -27.805 -13.7973 GPRESSAVG: 49438500 21.9957 44.5707 27.6424 44.708 -12.3411 -26.914 25.3515 -29.1083 -14.3662 TIMING: 49438500 CPU: 104263, 0.00972858/step Wall: 104263, 0.00972857/step, 1.51739 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49438500 1878.1707 10509.6456 6855.9077 79.6183 -80912.2499 433.7101 0.0000 0.0000 24389.7045 -36765.4932 309.9475 -61155.1976 -36585.4382 310.5324 -160.0139 -134.3161 350507.2618 -1.5606 -1.5705 PRESSURE: 49439000 -76.6039 233.236 -19.1552 233.236 -378.778 -25.9095 -19.1552 -25.9095 -142.342 GPRESSURE: 49439000 -27.2839 188.566 -170.464 328.549 -239.073 -9.78173 14.5553 209.43 -224.395 PRESSAVG: 49439000 5.74047 14.8817 47.4524 14.8817 -4.09131 34.6201 47.4524 34.6201 8.09601 GPRESSAVG: 49439000 7.09222 14.78 46.3188 15.6176 -4.7884 36.3036 48.8994 34.0641 7.14063 TIMING: 49439000 CPU: 104268, 0.00971874/step Wall: 104268, 0.00971874/step, 1.5145 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49439000 1910.0615 10500.8978 6858.5036 82.9612 -81160.4840 453.6049 0.0000 0.0000 24225.6714 -37128.7835 307.8630 -61354.4549 -36963.7180 309.6776 -199.2414 -163.5838 351276.7161 3.2484 3.1482 LDB: ============= START OF LOAD BALANCING ============== 104273 LDB: ============== END OF LOAD BALANCING =============== 104273 LDB: =============== DONE WITH MIGRATION ================ 104273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104274 LDB: Largest compute 2522 load 0.045125 is 13.7% of average load 0.330335 LDB: Average compute 0.012475 is 3.8% of average load 0.330335 LDB: TIME 104274 LOAD: AVG 0.330335 MAX 0.355502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104274 LOAD: AVG 0.330335 MAX 0.355502 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104274 LOAD: AVG 0.330335 MAX 0.349868 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104274 LDB: =============== DONE WITH MIGRATION ================ 104274 Info: useSync: 1 useProxySync: 0 PRESSURE: 49439500 -83.0627 -138.961 374.687 -138.961 170.121 233.049 374.687 233.049 110.327 GPRESSURE: 49439500 1.31732 -31.3876 147.134 91.1917 120.292 331.517 440.226 255.512 126.663 PRESSAVG: 49439500 -25.5213 2.63116 -47.9653 2.63116 11.3765 35.8829 -47.9653 35.8829 -55.3746 GPRESSAVG: 49439500 -24.3012 4.76857 -48.9911 1.01709 11.5173 36.8991 -48.899 36.5538 -55.6124 TIMING: 49439500 CPU: 104273, 0.00977223/step Wall: 104273, 0.00977223/step, 1.52148 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49439500 1887.1703 10412.4777 6861.1041 92.1454 -81194.8770 533.2847 0.0000 0.0000 24238.7906 -37169.9042 308.0297 -61408.6948 -36996.6934 309.5694 65.7950 82.7576 350623.0566 -23.1731 -22.7988 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 230.652 -78.096 -173.33 -78.096 42.8213 434.791 -173.33 434.791 -178.322 GPRESSURE: 49440000 255.503 -98.6851 -206.92 -275.429 22.5784 450.194 -35.0565 309.294 -146.461 PRESSAVG: 49440000 -46.9696 71.2275 -3.45001 71.2275 -18.1907 21.7234 -3.45001 21.7234 -5.07025 GPRESSAVG: 49440000 -47.0279 71.8996 -2.65826 71.0316 -19.2525 21.2013 -4.19417 21.8075 -5.55263 TIMING: 49440000 CPU: 104278, 0.00967458/step Wall: 104278, 0.00967458/step, 1.50494 hours remaining, 3958.523438 MB of memory 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 1951.0461 10502.1301 6881.5693 94.0396 -81344.5544 624.9035 0.0000 0.0000 24467.8387 -36823.0271 310.9405 -61290.8658 -36647.7077 310.8048 31.7172 43.8736 351595.4862 -23.4102 -23.9444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49440000 PRESSURE: 49440500 -759.195 -144.874 191.59 -144.874 622.972 -273.547 191.59 -273.547 527.835 GPRESSURE: 49440500 -680.996 -157.814 190.812 -286.801 522.201 -250.69 17.5393 -200.69 501.9 PRESSAVG: 49440500 -48.1786 24.1751 57.7692 24.1751 -34.2461 18.0776 57.7692 18.0776 -31.3108 GPRESSAVG: 49440500 -48.4421 23.2552 57.3095 26.5236 -34.7721 18.7111 56.7106 18.6058 -33.1476 TIMING: 49440500 CPU: 104283, 0.00969227/step Wall: 104283, 0.00969227/step, 1.50634 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49440500 1914.3937 10451.7969 6875.0176 93.2553 -81520.7552 728.1369 0.0000 0.0000 24427.6098 -37030.5450 310.4292 -61458.1549 -36865.6919 310.3313 130.5375 114.3684 351117.3207 -37.9118 -38.7873 LDB: ============= START OF LOAD BALANCING ============== 104289 LDB: ============== END OF LOAD BALANCING =============== 104289 LDB: =============== DONE WITH MIGRATION ================ 104289 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104289 LDB: Largest compute 100 load 0.042901 is 13.0% of average load 0.331220 LDB: Average compute 0.012466 is 3.8% of average load 0.331220 LDB: TIME 104289 LOAD: AVG 0.33122 MAX 0.352379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104289 LOAD: AVG 0.33122 MAX 0.352379 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104289 LOAD: AVG 0.33122 MAX 0.350506 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104289 LDB: =============== DONE WITH MIGRATION ================ 104289 Info: useSync: 1 useProxySync: 0 PRESSURE: 49441000 233.034 -6.11802 -81.4625 -6.11802 132.672 214.532 -81.4625 214.532 134.314 GPRESSURE: 49441000 408.26 29.4483 14.0085 -5.05863 160.287 51.6101 -59.9581 305.202 48.7119 PRESSAVG: 49441000 -10.1021 23.8738 -82.3055 23.8738 -7.54834 9.50936 -82.3055 9.50936 -25.6131 GPRESSAVG: 49441000 -9.80005 22.8098 -82.2312 22.8501 -10.5121 9.43675 -82.4268 9.48814 -24.5459 TIMING: 49441000 CPU: 104288, 0.00977519/step Wall: 104288, 0.00977519/step, 1.51787 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49441000 1897.9515 10469.9542 6888.1563 101.4973 -81428.4775 500.6893 0.0000 0.0000 24294.3307 -37275.8983 308.7355 -61570.2290 -37099.9199 309.7531 166.6731 205.7530 349290.5770 -14.4212 -14.9527 PRESSURE: 49441500 -322.836 -448.191 -1.53552 -448.191 -62.6928 331.662 -1.53552 331.662 43.0722 GPRESSURE: 49441500 -124.822 -456 -226.849 -478.832 -54.1004 236.509 7.42394 246.504 -105.196 PRESSAVG: 49441500 -1.42931 -64.0689 1.13883 -64.0689 -25.9227 -18.2413 1.13883 -18.2413 12.3775 GPRESSAVG: 49441500 -1.79425 -62.5909 1.49597 -65.8155 -24.565 -20.0854 0.339673 -16.5618 12.2555 TIMING: 49441500 CPU: 104293, 0.00970569/step Wall: 104293, 0.00970569/step, 1.50573 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49441500 1901.0105 10443.7816 6914.3111 83.3432 -81631.7532 798.0232 0.0000 0.0000 24362.5195 -37128.7641 309.6021 -61491.2836 -36953.9090 309.6718 -114.1524 -94.7062 350342.3760 -4.9915 -4.7013 PRESSURE: 49442000 -259.971 -109.834 166.099 -109.834 68.3819 -2.60247 166.099 -2.60247 224.99 GPRESSURE: 49442000 -251.113 -173.002 -0.767882 56.9596 263.182 -62.0847 78.5443 187.774 94.3608 PRESSAVG: 49442000 -42.4896 -22.3224 -69.6799 -22.3224 40.3094 43.9219 -69.6799 43.9219 14.2008 GPRESSAVG: 49442000 -42.0882 -22.3216 -72.2782 -20.5058 41.459 43.9822 -67.6895 43.2315 13.7855 TIMING: 49442000 CPU: 104297, 0.00975202/step Wall: 104297, 0.00975202/step, 1.51156 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49442000 1934.1709 10520.9320 6837.2238 88.8098 -81457.6964 683.1256 0.0000 0.0000 24321.3563 -37072.0780 309.0790 -61393.4343 -36898.2499 309.8198 11.1336 35.4766 350800.4858 4.0069 4.3855 PRESSURE: 49442500 -577.631 43.4985 106.714 43.4985 251.687 351.072 106.714 351.072 24.4287 GPRESSURE: 49442500 -519.572 60.7515 134.524 85.3735 237.292 259.289 81.6061 301.341 61.2232 PRESSAVG: 49442500 -41.6287 -19.5555 35.8129 -19.5555 85.8537 -23.4503 35.8129 -23.4503 2.37319 GPRESSAVG: 49442500 -40.7928 -18.6398 37.3182 -22.442 85.0248 -24.8776 36.406 -24.4191 6.23234 TIMING: 49442500 CPU: 104302, 0.00972854/step Wall: 104302, 0.00972854/step, 1.50657 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49442500 1883.6586 10648.3332 6899.1178 92.4588 -81474.8374 710.3364 0.0000 0.0000 24398.9926 -36841.9401 310.0656 -61240.9327 -36665.1631 310.8891 -100.5049 -73.6856 350746.1603 15.5327 16.8215 LDB: ============= START OF LOAD BALANCING ============== 104305 LDB: ============== END OF LOAD BALANCING =============== 104305 LDB: =============== DONE WITH MIGRATION ================ 104305 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104305 LDB: Largest compute 100 load 0.042847 is 13.0% of average load 0.330337 LDB: Average compute 0.012418 is 3.8% of average load 0.330337 LDB: TIME 104305 LOAD: AVG 0.330337 MAX 0.351416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104305 LOAD: AVG 0.330337 MAX 0.351416 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104305 LOAD: AVG 0.330337 MAX 0.34855 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104305 LDB: =============== DONE WITH MIGRATION ================ 104305 Info: useSync: 1 useProxySync: 0 PRESSURE: 49443000 -835.971 72.3936 133.357 72.3936 -608.731 294.856 133.357 294.856 -461.895 GPRESSURE: 49443000 -842.858 92.8394 139.979 42.8606 -560.598 127.139 -12.8403 224.386 -444.781 PRESSAVG: 49443000 -44.3337 24.6465 3.65457 24.6465 25.9972 -30.8905 3.65457 -30.8905 -17.5291 GPRESSAVG: 49443000 -44.7562 26.1141 2.54515 27.2973 26.2386 -31.632 2.37642 -30.8096 -16.1236 TIMING: 49443000 CPU: 104307, 0.00977733/step Wall: 104307, 0.00977733/step, 1.51277 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49443000 1903.1120 10426.0434 6922.0345 87.5564 -81035.1955 272.7842 0.0000 0.0000 24471.0556 -36952.6092 310.9814 -61423.6649 -36773.8305 310.6401 -635.5326 -616.0791 352682.6944 -11.9552 -11.5471 PRESSURE: 49443500 -11.0729 -40.7328 -17.6414 -40.7328 109.336 105.03 -17.6414 105.03 -25.9733 GPRESSURE: 49443500 39.9266 -65.8088 26.3376 -0.982182 96.2176 9.21415 109.053 206.79 -40.1798 PRESSAVG: 49443500 -1.59357 -2.14155 41.9163 -2.14155 14.9702 -30.4728 41.9163 -30.4728 15.3841 GPRESSAVG: 49443500 -1.76544 -1.74915 41.8027 -3.14838 14.854 -30.3909 41.266 -30.9018 14.6374 TIMING: 49443500 CPU: 104312, 0.00969666/step Wall: 104312, 0.00969666/step, 1.49894 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49443500 1914.8971 10600.3397 6935.9456 88.5822 -81454.3698 637.8399 0.0000 0.0000 24254.6380 -37022.1274 308.2311 -61276.7654 -36850.5050 310.3007 24.0966 31.9882 350368.2945 9.5869 9.2420 PRESSURE: 49444000 42.6469 158.91 73.9017 158.91 180.299 -104.31 73.9017 -104.31 -147.13 GPRESSURE: 49444000 225.961 149.195 48.7563 52.6338 96.8902 -7.05688 -50.2704 1.98266 -217.143 PRESSAVG: 49444000 62.8709 44.6722 33.8486 44.6722 2.15353 -27.1224 33.8486 -27.1224 -2.74806 GPRESSAVG: 49444000 63.5328 42.1476 33.4307 43.5994 1.99718 -26.7848 35.2919 -28.6678 -2.87995 TIMING: 49444000 CPU: 104317, 0.0096914/step Wall: 104317, 0.00969139/step, 1.49678 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49444000 1946.8921 10348.6926 6928.9642 83.0715 -81512.5032 884.0760 0.0000 0.0000 24364.9983 -36955.8084 309.6336 -61320.8067 -36773.6959 310.4920 25.2723 35.2360 350404.5608 20.7588 20.8833 LDB: ============= START OF LOAD BALANCING ============== 104320 LDB: ============== END OF LOAD BALANCING =============== 104320 LDB: =============== DONE WITH MIGRATION ================ 104320 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104320 LDB: Largest compute 2612 load 0.044140 is 13.4% of average load 0.329542 LDB: Average compute 0.012455 is 3.8% of average load 0.329542 LDB: TIME 104320 LOAD: AVG 0.329542 MAX 0.356938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104320 LOAD: AVG 0.329542 MAX 0.356938 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104320 LOAD: AVG 0.329542 MAX 0.349131 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104320 LDB: =============== DONE WITH MIGRATION ================ 104320 Info: useSync: 1 useProxySync: 0 PRESSURE: 49444500 295.708 121.391 -67.3659 121.391 -16.2161 19.1397 -67.3659 19.1397 735.345 GPRESSURE: 49444500 301.495 -74.6523 -94.9936 87.031 -7.59735 12.8618 35.4231 -91.3922 778.847 PRESSAVG: 49444500 12.3516 34.3965 13.4235 34.3965 -44.3801 -41.8831 13.4235 -41.8831 -3.41962 GPRESSAVG: 49444500 12.8123 34.6263 13.2377 35.4058 -45.6809 -43.7477 13.7626 -43.6636 -3.11925 TIMING: 49444500 CPU: 104322, 0.00967203/step Wall: 104322, 0.00967203/step, 1.49245 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49444500 1845.7858 10421.0341 6878.4440 99.5974 -81399.0721 755.5632 0.0000 0.0000 24639.0451 -36759.6025 313.1162 -61398.6476 -36574.0381 311.6054 338.2787 357.5813 350362.1059 -11.8160 -11.9960 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 -58.1479 152.117 -54.2527 152.117 398.261 -236.032 -54.2527 -236.032 -350.063 GPRESSURE: 49445000 44.0214 88.414 113.01 96.7058 346.847 -406.435 -237.502 -244.544 -284.065 PRESSAVG: 49445000 11.9289 21.1432 -31.8895 21.1432 -69.2137 -42.2827 -31.8895 -42.2827 -25.3002 GPRESSAVG: 49445000 10.8131 21.0288 -32.2229 19.2717 -68.4406 -42.1026 -31.3547 -41.9309 -26.662 TIMING: 49445000 CPU: 104327, 0.00977202/step Wall: 104327, 0.00977202/step, 1.50652 hours remaining, 3958.523438 MB of memory 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 1899.4882 10419.9236 6902.3084 76.4445 -81450.4746 681.0312 0.0000 0.0000 24451.9230 -37019.3558 310.7382 -61471.2787 -36840.7532 309.8123 -3.3166 35.6013 350017.8619 -27.5283 -28.0965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49445000 PRESSURE: 49445500 216.221 180.823 150.346 180.823 279.07 171.384 150.346 171.384 385.674 GPRESSURE: 49445500 234.168 33.5801 168.767 376.382 350.866 243.689 147.178 333.401 338.054 PRESSAVG: 49445500 6.52568 6.9471 69.0111 6.9471 12.7223 -9.0641 69.0111 -9.0641 3.91193 GPRESSAVG: 49445500 7.16005 3.73225 69.3539 7.80569 13.4829 -8.16319 67.0072 -9.37094 3.23585 TIMING: 49445500 CPU: 104332, 0.00978371/step Wall: 104332, 0.00978371/step, 1.50696 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49445500 1925.0939 10478.7307 6863.5671 85.7305 -81364.8184 697.0169 0.0000 0.0000 24520.0634 -36794.6159 311.6042 -61314.6793 -36615.1836 311.1025 293.6552 307.6961 351040.1724 7.7200 7.9596 LDB: ============= START OF LOAD BALANCING ============== 104336 LDB: ============== END OF LOAD BALANCING =============== 104336 LDB: =============== DONE WITH MIGRATION ================ 104336 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104336 LDB: Largest compute 132 load 0.042218 is 12.9% of average load 0.328166 LDB: Average compute 0.012346 is 3.8% of average load 0.328166 LDB: TIME 104336 LOAD: AVG 0.328166 MAX 0.352861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104336 LOAD: AVG 0.328166 MAX 0.352861 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104336 LOAD: AVG 0.328166 MAX 0.346866 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104336 LDB: =============== DONE WITH MIGRATION ================ 104336 Info: useSync: 1 useProxySync: 0 PRESSURE: 49446000 604.286 -38.5713 394.079 -38.5713 464.117 -105.279 394.079 -105.279 172.608 GPRESSURE: 49446000 509.373 15.0264 489.077 -67.953 544.485 -158.332 252.821 0.8931 291.823 PRESSAVG: 49446000 26.5097 22.0538 68.9912 22.0538 35.9524 -16.1316 68.9912 -16.1316 5.98283 GPRESSAVG: 49446000 23.9278 21.6839 69.0444 22.7848 38.1412 -19.4862 70.3644 -16.8023 8.67511 TIMING: 49446000 CPU: 104336, 0.00977227/step Wall: 104336, 0.00977227/step, 1.50384 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49446000 1924.0183 10426.2353 6824.8000 105.0359 -81418.2395 813.8914 0.0000 0.0000 24375.5330 -36948.7255 309.7674 -61324.2585 -36779.0410 310.8384 413.6700 448.5602 351477.6718 22.8150 23.5814 PRESSURE: 49446500 -346.714 165.916 245.618 165.916 -84.6988 -19.6852 245.618 -19.6852 323.739 GPRESSURE: 49446500 -263.938 354.729 185.784 323.439 -47.1321 71.9246 -54.8317 12.2318 314.372 PRESSAVG: 49446500 6.32926 56.1428 20.6761 56.1428 11.5253 12.8867 20.6761 12.8867 -17.417 GPRESSAVG: 49446500 6.66749 56.4082 19.7501 56.064 10.6689 14.0482 21.3916 13.3487 -20.0243 TIMING: 49446500 CPU: 104341, 0.00970933/step Wall: 104341, 0.00970933/step, 1.49281 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49446500 1980.1554 10471.9069 6891.0030 90.4056 -81295.0743 559.7565 0.0000 0.0000 24246.2475 -37055.5994 308.1245 -61301.8469 -36876.4742 310.0277 -35.8912 1.1005 350459.8910 0.1458 -0.8960 PRESSURE: 49447000 250.811 83.0998 81.4849 83.0998 -18.9243 177.196 81.4849 177.196 365.796 GPRESSURE: 49447000 237.375 137.281 149.923 115.567 79.2372 203.481 -111.273 -142.96 283.95 PRESSAVG: 49447000 -4.33048 38.9006 7.57806 38.9006 41.115 47.8755 7.57806 47.8755 -1.69882 GPRESSAVG: 49447000 -4.57922 38.3393 6.92542 39.2861 39.0283 47.397 6.9994 49.4155 -1.84486 TIMING: 49447000 CPU: 104346, 0.00968779/step Wall: 104346, 0.00968779/step, 1.48815 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49447000 1868.8770 10415.0098 6862.4172 106.1868 -81195.4463 461.7432 0.0000 0.0000 24417.8998 -37063.3126 310.3058 -61481.2124 -36878.0501 309.6424 199.2277 200.1873 350170.6302 11.6952 10.8681 LDB: ============= START OF LOAD BALANCING ============== 104351 LDB: ============== END OF LOAD BALANCING =============== 104351 LDB: =============== DONE WITH MIGRATION ================ 104351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104352 LDB: Largest compute 2827 load 0.042074 is 12.7% of average load 0.330721 LDB: Average compute 0.012451 is 3.8% of average load 0.330721 LDB: TIME 104352 LOAD: AVG 0.330721 MAX 0.361668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104352 LOAD: AVG 0.330721 MAX 0.361668 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104352 LOAD: AVG 0.330721 MAX 0.349789 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104352 LDB: =============== DONE WITH MIGRATION ================ 104352 Info: useSync: 1 useProxySync: 0 PRESSURE: 49447500 -405.184 27.4804 -311.73 27.4804 26.6179 80.6391 -311.73 80.6391 -380.555 GPRESSURE: 49447500 -249.722 224.659 -320.455 139.077 -39.1657 111.739 -278.57 171.812 -390.971 PRESSAVG: 49447500 0.863596 43.4422 36.5211 43.4422 -10.6106 28.0887 36.5211 28.0887 10.17 GPRESSAVG: 49447500 2.02303 44.679 38.089 45.4524 -9.258 26.7788 35.825 27.4872 9.94598 TIMING: 49447500 CPU: 104351, 0.00973441/step Wall: 104351, 0.00973441/step, 1.49396 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49447500 1908.5258 10424.1614 6867.4484 92.8398 -81356.0668 524.3488 0.0000 0.0000 24634.8472 -36903.8953 313.0628 -61538.7426 -36723.8489 311.2862 -253.0402 -226.6196 350269.0623 0.1410 0.9037 PRESSURE: 49448000 -192.809 -147.378 47.0388 -147.378 143.164 -429.17 47.0388 -429.17 -127.986 GPRESSURE: 49448000 -179.763 -134.61 37.9059 -206.587 116.83 -395.937 104.041 -210.177 -65.1794 PRESSAVG: 49448000 -11.383 42.5562 -4.38956 42.5562 -9.18613 47.8591 -4.38956 47.8591 -9.59401 GPRESSAVG: 49448000 -10.1102 42.1486 -5.45751 42.5649 -9.71683 47.9985 -5.17625 47.355 -9.04412 TIMING: 49448000 CPU: 104356, 0.00973243/step Wall: 104356, 0.00973243/step, 1.49231 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49448000 1882.8320 10326.5464 6883.7169 100.1704 -81456.0570 707.9951 0.0000 0.0000 24228.7331 -37326.0630 307.9019 -61554.7961 -37142.3782 309.8166 -59.2102 -42.7040 349919.8096 -10.0544 -9.6237 PRESSURE: 49448500 -40.6541 142.847 -248.038 142.847 -40.5427 -331.903 -248.038 -331.903 -576.893 GPRESSURE: 49448500 -26.0123 112.814 37.4551 57.6843 -88.5057 -125.743 -268.191 -254.811 -499.208 PRESSAVG: 49448500 -29.0563 67.414 -53.6061 67.414 41.8108 15.1415 -53.6061 15.1415 34.6759 GPRESSAVG: 49448500 -30.9309 67.401 -54.1872 67.2534 42.9414 15.4775 -53.5897 12.5856 33.7 TIMING: 49448500 CPU: 104361, 0.00977601/step Wall: 104361, 0.00977602/step, 1.49763 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49448500 1940.3343 10535.6285 6869.4261 78.8531 -81406.8111 720.6286 0.0000 0.0000 24506.0584 -36755.8821 311.4262 -61261.9405 -36581.5139 310.3061 -219.3632 -204.5754 350217.4150 15.8101 15.2369 LDB: ============= START OF LOAD BALANCING ============== 104367 LDB: ============== END OF LOAD BALANCING =============== 104367 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104367 LDB: ============= START OF LOAD BALANCING ============== 104367 LDB: Largest compute 100 load 0.045550 is 13.8% of average load 0.330101 LDB: Average compute 0.012465 is 3.8% of average load 0.330101 LDB: TIME 104367 LOAD: AVG 0.330101 MAX 0.350868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104367 LOAD: AVG 0.330101 MAX 0.350868 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104367 LOAD: AVG 0.330101 MAX 0.348682 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104367 LDB: =============== DONE WITH MIGRATION ================ 104367 Info: useSync: 1 useProxySync: 0 PRESSURE: 49449000 -182.465 172 -321.754 172 -789.016 -243.719 -321.754 -243.719 -503.003 GPRESSURE: 49449000 -241.653 73.8673 -202.569 190.861 -616.37 -376.508 -366.539 170.367 -503.914 PRESSAVG: 49449000 37.9316 24.1602 -19.5575 24.1602 -44.3095 -16.9248 -19.5575 -16.9248 -22.7859 GPRESSAVG: 49449000 38.3923 24.8963 -18.707 20.6619 -44.9448 -17.6324 -21.38 -16.0627 -22.3066 TIMING: 49449000 CPU: 104366, 0.00972648/step Wall: 104366, 0.00972648/step, 1.48869 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49449000 1904.3608 10497.5935 6869.8804 88.2860 -81306.4749 578.7521 0.0000 0.0000 24371.4966 -36996.1055 309.7162 -61367.6021 -36813.7802 309.9444 -491.4947 -453.9789 350057.8239 -9.7213 -9.6197 PRESSURE: 49449500 71.0218 325.478 153.304 325.478 376.675 -156.018 153.304 -156.018 -194.65 GPRESSURE: 49449500 182.817 231.241 32.8048 424.046 320.706 -201.621 206.922 -117.601 -253.645 PRESSAVG: 49449500 -7.21109 -19.2769 -5.32128 -19.2769 3.64458 22.1169 -5.32128 22.1169 5.64331 GPRESSAVG: 49449500 -5.85794 -20.0745 -4.46522 -18.2792 2.10612 23.8111 -1.58491 21.6077 5.81584 TIMING: 49449500 CPU: 104370, 0.00973862/step Wall: 104370, 0.00973862/step, 1.4892 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49449500 1937.6517 10403.1278 6880.4186 94.7757 -81485.1460 661.0156 0.0000 0.0000 24276.2339 -37231.9229 308.5055 -61508.1567 -37057.9072 309.5856 84.3489 83.2925 350276.9733 0.6923 0.6880 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 26.5678 -206.177 28.9391 -206.177 60.8751 -290.573 28.9391 -290.573 142.502 GPRESSURE: 49450000 88.881 16.1129 -89.6123 -262.873 65.5483 -292.13 48.5817 -153.632 169.904 PRESSAVG: 49450000 -51.4044 30.4188 44.7359 30.4188 35.5337 -8.16982 44.7359 -8.16982 7.78005 GPRESSAVG: 49450000 -49.2011 30.1964 43.3628 30.2421 36.3317 -7.57611 45.5021 -8.58479 8.71378 TIMING: 49450000 CPU: 104375, 0.00964876/step Wall: 104375, 0.00964876/step, 1.47412 hours remaining, 3958.523438 MB of memory 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 1876.9390 10352.7010 6884.8742 78.8252 -81265.1099 709.7113 0.0000 0.0000 24539.4655 -36822.5938 311.8507 -61362.0593 -36642.4888 310.6169 76.6482 108.1112 349685.7872 -2.6969 -1.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49450000 PRESSURE: 49450500 -449.581 -226.41 -643.85 -226.41 296.842 71.8617 -643.85 71.8617 -110.616 GPRESSURE: 49450500 -330.124 -112.189 -472.409 -152.136 313.307 87.29 -563.32 256.513 -194.879 PRESSAVG: 49450500 -42.8014 28.4908 -25.7007 28.4908 47.528 -5.40583 -25.7007 -5.40583 -2.52576 GPRESSAVG: 49450500 -42.8427 30.5902 -27.5427 29.6277 45.9977 -6.05797 -27.3529 -4.60123 -2.62598 TIMING: 49450500 CPU: 104380, 0.00968607/step Wall: 104380, 0.00968607/step, 1.47847 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49450500 1972.5179 10540.6377 6857.1952 99.4559 -81466.2790 686.1779 0.0000 0.0000 24457.4617 -36852.8326 310.8086 -61310.2944 -36672.1465 311.3316 -87.7849 -70.5652 350152.8120 0.7336 0.1764 LDB: ============= START OF LOAD BALANCING ============== 104382 LDB: ============== END OF LOAD BALANCING =============== 104382 LDB: =============== DONE WITH MIGRATION ================ 104382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104383 LDB: Largest compute 100 load 0.044666 is 13.5% of average load 0.330714 LDB: Average compute 0.012464 is 3.8% of average load 0.330714 LDB: TIME 104383 LOAD: AVG 0.330714 MAX 0.359034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104383 LOAD: AVG 0.330714 MAX 0.359034 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104383 LOAD: AVG 0.330714 MAX 0.347113 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104383 LDB: =============== DONE WITH MIGRATION ================ 104383 Info: useSync: 1 useProxySync: 0 PRESSURE: 49451000 354.854 67.4029 -258.976 67.4029 -359.283 507.519 -258.976 507.519 154.212 GPRESSURE: 49451000 340.315 39.9446 -305.253 33.7796 -389.338 381.462 -148.6 529.718 269.744 PRESSAVG: 49451000 -82.3368 11.3203 -5.95811 11.3203 92.0001 51.4773 -5.95811 51.4773 13.6412 GPRESSAVG: 49451000 -83.0348 8.2191 -5.79665 10.0589 92.4599 50.4883 -7.31503 50.4476 15.24 TIMING: 49451000 CPU: 104385, 0.00976502/step Wall: 104385, 0.00976502/step, 1.48917 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49451000 1886.8694 10443.3347 6885.0721 91.9851 -81347.9066 651.5715 0.0000 0.0000 24437.5534 -36951.5204 310.5556 -61389.0738 -36766.2259 311.2042 49.9278 73.5736 351752.4246 7.7682 8.2217 PRESSURE: 49451500 -521.744 268.612 8.07318 268.612 -174.137 46.9056 8.07318 46.9056 -207.701 GPRESSURE: 49451500 -482.668 248.076 29.7814 253.263 -255.072 127.104 132.31 99.7455 -95.6741 PRESSAVG: 49451500 -6.73622 42.9819 24.3462 42.9819 -33.4912 62.244 24.3462 62.244 24.728 GPRESSAVG: 49451500 -6.37598 45.031 25.3089 42.0994 -33.0739 60.192 24.3733 61.8081 24.5474 TIMING: 49451500 CPU: 104390, 0.00967294/step Wall: 104390, 0.00967294/step, 1.47378 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49451500 1951.1555 10320.7140 6905.3917 87.5043 -81379.5531 581.6674 0.0000 0.0000 24315.9148 -37217.2055 309.0098 -61533.1203 -37035.1466 310.0147 -301.1939 -277.8047 350115.3040 -5.1665 -4.9675 PRESSURE: 49452000 269.823 -88.4371 -324.525 -88.4371 408.018 142.653 -324.525 142.653 337.497 GPRESSURE: 49452000 226.659 161.631 -327.438 -119.977 428.171 90.1324 -292.034 -24.7613 447.814 PRESSAVG: 49452000 -44.5553 9.77087 31.1538 9.77087 28.3714 -13.1449 31.1538 -13.1449 -15.1159 GPRESSAVG: 49452000 -45.0121 7.93321 30.0729 10.6695 26.147 -12.6966 30.3782 -13.7758 -13.6712 TIMING: 49452000 CPU: 104395, 0.00974416/step Wall: 104395, 0.00974416/step, 1.48328 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49452000 1932.8489 10373.1743 6885.7734 90.8119 -81592.1828 757.4377 0.0000 0.0000 24523.0253 -37029.1115 311.6418 -61552.1367 -36856.1052 309.3499 338.4461 367.5476 350707.5490 -10.4333 -10.8454 LDB: ============= START OF LOAD BALANCING ============== 104398 LDB: ============== END OF LOAD BALANCING =============== 104398 LDB: =============== DONE WITH MIGRATION ================ 104398 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104398 LDB: Largest compute 107 load 0.043770 is 13.3% of average load 0.328904 LDB: Average compute 0.012393 is 3.8% of average load 0.328904 LDB: TIME 104398 LOAD: AVG 0.328904 MAX 0.355939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104398 LOAD: AVG 0.328904 MAX 0.355939 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104398 LOAD: AVG 0.328904 MAX 0.347759 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104398 LDB: =============== DONE WITH MIGRATION ================ 104398 Info: useSync: 1 useProxySync: 0 PRESSURE: 49452500 -215.464 -91.8806 -36.0958 -91.8806 410.858 -60.827 -36.0958 -60.827 192.52 GPRESSURE: 49452500 -72.0943 -293.19 -230.542 -85.5362 396.859 -160.804 116.831 56.3618 88.8112 PRESSAVG: 49452500 1.17207 -4.28969 -32.2935 -4.28969 14.0908 -20.7578 -32.2935 -20.7578 24.1218 GPRESSAVG: 49452500 1.08883 -5.41731 -32.9733 -3.04049 14.2645 -19.7638 -31.7188 -20.8011 23.162 TIMING: 49452500 CPU: 104400, 0.00970649/step Wall: 104400, 0.00970649/step, 1.4762 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49452500 1890.1759 10402.1527 6857.6566 106.6544 -81631.5753 694.5832 0.0000 0.0000 24522.4516 -37157.9009 311.6345 -61680.3524 -36977.8822 310.4024 129.3044 137.8585 350649.9797 13.1282 12.8384 PRESSURE: 49453000 120.678 6.23493 39.7087 6.23493 286.119 26.4757 39.7087 26.4757 -151.574 GPRESSURE: 49453000 227.663 45.9249 -90.6273 146.774 181.776 39.2322 149.946 208.041 -108.73 PRESSAVG: 49453000 27.1444 28.0259 -13.1591 28.0259 -13.1075 -32.1507 -13.1591 -32.1507 0.569521 GPRESSAVG: 49453000 26.6743 26.1122 -11.9944 28.2893 -12.9843 -35.3846 -15.1402 -32.075 0.818736 TIMING: 49453000 CPU: 104404, 0.00968532/step Wall: 104404, 0.00968532/step, 1.47163 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49453000 1914.3067 10359.5321 6874.3873 91.8168 -81458.3053 692.9772 0.0000 0.0000 24384.5847 -37140.7005 309.8825 -61525.2852 -36955.1467 309.7895 85.0743 100.2366 350347.2710 4.8688 4.8363 PRESSURE: 49453500 -571.605 200.91 111.495 200.91 -428.596 -499.836 111.495 -499.836 -50.7204 GPRESSURE: 49453500 -512.665 315.769 2.60113 222.947 -342.039 -360.962 128.283 -362.713 -106.392 PRESSAVG: 49453500 -19.6077 50.059 3.20918 50.059 8.30001 -40.5589 3.20918 -40.5589 -15.9017 GPRESSAVG: 49453500 -18.5628 50.1702 1.79964 50.0457 8.64118 -40.2665 4.44516 -42.3451 -14.8815 TIMING: 49453500 CPU: 104409, 0.0097216/step Wall: 104409, 0.0097216/step, 1.47579 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49453500 1951.2402 10421.7787 6898.4579 91.1777 -81308.4027 458.1119 0.0000 0.0000 24464.6651 -37022.9712 310.9001 -61487.6362 -36839.0246 310.7576 -350.3071 -320.3654 351796.8653 -9.0698 -8.2677 LDB: ============= START OF LOAD BALANCING ============== 104413 LDB: ============== END OF LOAD BALANCING =============== 104413 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104413 LDB: ============= START OF LOAD BALANCING ============== 104414 LDB: Largest compute 2632 load 0.044582 is 13.5% of average load 0.330987 LDB: Average compute 0.012435 is 3.8% of average load 0.330987 LDB: TIME 104414 LOAD: AVG 0.330987 MAX 0.35855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104414 LOAD: AVG 0.330987 MAX 0.35855 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104414 LOAD: AVG 0.330987 MAX 0.350635 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104414 LDB: =============== DONE WITH MIGRATION ================ 104414 Info: useSync: 1 useProxySync: 0 PRESSURE: 49454000 -9.26334 276.309 71.2231 276.309 303.821 356.092 71.2231 356.092 -355.471 GPRESSURE: 49454000 213.073 105.462 42.7097 226.911 297.019 499.761 124.474 179.832 -531.125 PRESSAVG: 49454000 -14.2786 50.4062 27.9615 50.4062 42.6541 -14.4253 27.9615 -14.4253 -8.91509 GPRESSAVG: 49454000 -15.7614 53.3033 28.4297 49.5659 42.6085 -13.6774 28.5042 -12.6938 -9.91334 TIMING: 49454000 CPU: 104414, 0.00980183/step Wall: 104414, 0.00980184/step, 1.48661 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49454000 1940.0917 10368.6875 6927.9303 95.8641 -81515.5830 708.1084 0.0000 0.0000 24515.7881 -36959.1127 311.5498 -61474.9008 -36776.0202 310.1811 -20.3045 -7.0111 350553.3486 6.4868 5.6446 PRESSURE: 49454500 308.424 66.2045 85.026 66.2045 518.265 -9.83507 85.026 -9.83507 300.145 GPRESSURE: 49454500 378.189 -74.4646 102.536 116.17 477.629 -111.192 7.09136 157.832 341.724 PRESSAVG: 49454500 2.37073 32.739 7.78727 32.739 -9.04621 35.2935 7.78727 35.2935 -11.9302 GPRESSAVG: 49454500 2.71962 32.8783 5.7829 33.5301 -9.97346 32.9723 6.29485 36.3906 -10.5453 TIMING: 49454500 CPU: 104419, 0.00969987/step Wall: 104419, 0.00969987/step, 1.4698 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49454500 1924.8835 10401.1764 6894.7932 89.1831 -81721.3470 848.8966 0.0000 0.0000 24385.8803 -37176.5338 309.8989 -61562.4142 -37004.3729 310.3345 375.6114 399.1811 350214.4479 -6.2019 -5.9331 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 -188.918 -0.481562 -403.479 -0.481562 16.2889 -26.4582 -403.479 -26.4582 -20.79 GPRESSURE: 49455000 -90.881 111.298 -392.911 -47.882 49.1929 -149.407 -429.087 29.5802 -90.3701 PRESSAVG: 49455000 -61.5056 -7.79919 4.50667 -7.79919 59.6363 -28.7384 4.50667 -28.7384 -3.23318 GPRESSAVG: 49455000 -62.2037 -8.05127 4.7669 -8.9651 60.667 -27.1074 3.18601 -30.1928 -3.56708 TIMING: 49455000 CPU: 104424, 0.00978686/step Wall: 104424, 0.00978686/step, 1.48162 hours remaining, 3958.523438 MB of memory 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 1904.8933 10518.0176 6865.7761 95.1198 -81738.0305 764.6680 0.0000 0.0000 24481.1101 -37108.4456 311.1091 -61589.5557 -36932.5248 310.8932 -64.4729 -44.0194 350056.0065 -1.7008 -1.7013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49455000 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 ============== 104429 LDB: Largest compute 2528 load 0.045844 is 13.9% of average load 0.330730 LDB: Average compute 0.012419 is 3.8% of average load 0.330730 LDB: TIME 104429 LOAD: AVG 0.33073 MAX 0.353522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104429 LOAD: AVG 0.33073 MAX 0.353522 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104429 LOAD: AVG 0.33073 MAX 0.349053 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104429 LDB: =============== DONE WITH MIGRATION ================ 104429 Info: useSync: 1 useProxySync: 0 PRESSURE: 49455500 159.827 38.581 -210.192 38.581 -135.562 -231.034 -210.192 -231.034 -428.947 GPRESSURE: 49455500 183.315 6.20362 -246.788 175.858 -103.884 -146.111 -399.752 -351.368 -490.094 PRESSAVG: 49455500 -49.4952 -14.5462 -31.8712 -14.5462 33.0512 25.7003 -31.8712 25.7003 -1.24353 GPRESSAVG: 49455500 -47.9504 -14.562 -32.6265 -13.8569 35.1113 26.357 -29.9983 27.0936 -3.00788 TIMING: 49455500 CPU: 104429, 0.00982667/step Wall: 104429, 0.00982667/step, 1.48628 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49455500 1890.7664 10479.4577 6870.5708 90.1317 -81550.0642 579.8966 0.0000 0.0000 24350.8275 -37288.4135 309.4535 -61639.2410 -37102.8462 309.9653 -134.8942 -136.8877 349763.1446 -5.8958 -5.2823 PRESSURE: 49456000 -638.726 -290.51 31.6192 -290.51 23.5312 183.715 31.6192 183.715 -401.692 GPRESSURE: 49456000 -494.401 -185.555 -7.28263 -320.228 -30.8198 164.925 -22.5994 135.099 -432.323 PRESSAVG: 49456000 -3.76957 -9.21405 -28.4816 -9.21405 16.8867 -35.232 -28.4816 -35.232 0.845848 GPRESSAVG: 49456000 -3.41943 -10.0887 -28.2369 -9.91465 16.4645 -34.4598 -28.9042 -34.2444 1.75054 TIMING: 49456000 CPU: 104434, 0.00979461/step Wall: 104434, 0.00979461/step, 1.48007 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49456000 1886.1121 10503.2979 6862.5582 93.5977 -81381.0778 513.7465 0.0000 0.0000 24304.0824 -37217.6832 308.8594 -61521.7656 -37041.5106 310.1010 -338.9622 -319.1813 349150.7206 4.6543 4.9319 PRESSURE: 49456500 -62.1091 337.324 -48.9495 337.324 -14.4517 -12.6216 -48.9495 -12.6216 -916.76 GPRESSURE: 49456500 -140.595 279.754 -59.8585 277.317 1.93835 -101.872 -7.69718 19.8034 -798.536 PRESSAVG: 49456500 33.0501 -4.57616 -61.5156 -4.57616 -7.27325 7.76242 -61.5156 7.76242 18.2695 GPRESSAVG: 49456500 34.1071 -5.91977 -60.4202 -4.6455 -8.61037 8.3828 -60.5332 7.54615 18.6068 TIMING: 49456500 CPU: 104439, 0.00976149/step Wall: 104439, 0.00976149/step, 1.47371 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49456500 1953.8345 10432.4551 6849.0569 80.2276 -81166.4111 529.6365 0.0000 0.0000 24323.9998 -36997.2007 309.1126 -61321.2005 -36821.2490 309.7816 -331.1070 -312.3976 349769.5654 14.6821 14.7012 LDB: ============= START OF LOAD BALANCING ============== 104445 LDB: ============== END OF LOAD BALANCING =============== 104445 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104445 LDB: ============= START OF LOAD BALANCING ============== 104445 LDB: Largest compute 107 load 0.044739 is 13.5% of average load 0.330949 LDB: Average compute 0.012456 is 3.8% of average load 0.330949 LDB: TIME 104445 LOAD: AVG 0.330949 MAX 0.359696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104445 LOAD: AVG 0.330949 MAX 0.359696 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104445 LOAD: AVG 0.330949 MAX 0.350053 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104445 LDB: =============== DONE WITH MIGRATION ================ 104445 Info: useSync: 1 useProxySync: 0 PRESSURE: 49457000 -93.9376 34.9275 -27.6169 34.9275 -480.604 50.3055 -27.6169 50.3055 -379.338 GPRESSURE: 49457000 -41.9303 -327.235 83.5349 151.332 -357.321 160.525 -9.22423 -33.3692 -483.464 PRESSAVG: 49457000 8.03622 18.965 -26.27 18.965 -17.9239 12.5258 -26.27 12.5258 10.343 GPRESSAVG: 49457000 7.20315 18.4583 -25.4688 20.0026 -18.0881 13.8447 -26.8167 11.4661 11.1168 TIMING: 49457000 CPU: 104443, 0.00973615/step Wall: 104443, 0.00973615/step, 1.46854 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49457000 1858.9642 10420.3973 6840.7805 77.9204 -81283.1319 409.2807 0.0000 0.0000 24284.6696 -37391.1190 308.6127 -61675.7887 -37200.4852 310.0390 -317.9599 -294.2385 350290.9966 0.1518 0.0773 PRESSURE: 49457500 -48.8126 63.9968 301.457 63.9968 431.012 -60.5753 301.457 -60.5753 397.523 GPRESSURE: 49457500 85.2903 -132.375 359.365 -57.3589 404.993 -134.915 446.863 292.696 283.129 PRESSAVG: 49457500 -49.6814 19.1487 -86.887 19.1487 6.91094 43.0298 -86.887 43.0298 -8.77625 GPRESSAVG: 49457500 -49.1655 20.8143 -87.5948 19.6156 6.72926 43.9614 -86.543 44.1633 -9.49227 TIMING: 49457500 CPU: 104448, 0.00984031/step Wall: 104448, 0.00984032/step, 1.48288 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49457500 1886.0932 10480.5948 6833.0019 83.6659 -81455.2535 548.7034 0.0000 0.0000 24320.1732 -37303.0212 309.0639 -61623.1943 -37119.7038 309.0741 259.9073 257.8041 348875.0907 -17.1822 -17.3095 PRESSURE: 49458000 -305.741 -159.25 -99.0313 -159.25 288.872 390.296 -99.0313 390.296 92.2358 GPRESSURE: 49458000 -199.833 -227.617 5.99655 -122.219 185.049 319.988 -380.763 226.709 132.228 PRESSAVG: 49458000 -19.9717 5.24751 22.0111 5.24751 2.61292 41.4729 22.0111 41.4729 18.3616 GPRESSAVG: 49458000 -20.0304 5.26757 21.968 3.91763 1.99335 42.8575 21.5913 42.5529 20.8244 TIMING: 49458000 CPU: 104453, 0.009757/step Wall: 104453, 0.009757/step, 1.46897 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49458000 1924.7222 10426.6507 6805.0273 88.2834 -81473.4793 490.9469 0.0000 0.0000 24320.9430 -37416.9058 309.0737 -61737.8488 -37227.9128 309.2870 25.1223 39.1481 349184.1124 0.3343 0.9291 PRESSURE: 49458500 -577.676 -112.766 -58.0293 -112.766 51.1528 351.823 -58.0293 351.823 -143.355 GPRESSURE: 49458500 -490.003 53.544 19.4378 -26.1642 34.3769 218.228 -62.69 376.927 -204.209 PRESSAVG: 49458500 8.34821 0.30035 18.9054 0.30035 33.3903 58.4245 18.9054 58.4245 11.9498 GPRESSAVG: 49458500 8.86486 0.0860937 18.145 0.731252 32.0167 57.5002 17.8962 57.8194 13.4413 TIMING: 49458500 CPU: 104458, 0.00980645/step Wall: 104458, 0.00980644/step, 1.47505 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49458500 1880.5885 10423.3444 6894.9234 95.3710 -81432.4767 465.7427 0.0000 0.0000 24325.4479 -37347.0588 309.1310 -61672.5066 -37168.5915 309.1018 -223.2925 -219.9449 350105.3263 17.8961 18.1076 LDB: ============= START OF LOAD BALANCING ============== 104460 LDB: ============== END OF LOAD BALANCING =============== 104460 LDB: =============== DONE WITH MIGRATION ================ 104460 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104461 LDB: Largest compute 100 load 0.044258 is 13.3% of average load 0.331860 LDB: Average compute 0.012493 is 3.8% of average load 0.331860 LDB: TIME 104461 LOAD: AVG 0.33186 MAX 0.355871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104461 LOAD: AVG 0.33186 MAX 0.355871 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104461 LOAD: AVG 0.33186 MAX 0.351302 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104461 LDB: =============== DONE WITH MIGRATION ================ 104461 Info: useSync: 1 useProxySync: 0 PRESSURE: 49459000 -81.5013 -64.4045 -241.324 -64.4045 -100.804 56.027 -241.324 56.027 103.322 GPRESSURE: 49459000 -225.644 -147.855 -180.714 -153.289 81.0631 91.3914 -125.975 23.5069 159.007 PRESSAVG: 49459000 34.2576 15.5638 8.2075 15.5638 -35.5063 5.97575 8.2075 5.97575 27.6008 GPRESSAVG: 49459000 34.5233 14.2298 10.0453 16.3604 -34.3865 5.94505 8.18099 2.24099 26.7878 TIMING: 49459000 CPU: 104463, 0.00975928/step Wall: 104463, 0.00975928/step, 1.4666 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49459000 1871.2629 10425.3385 6886.0141 98.6529 -81422.5864 642.0863 0.0000 0.0000 24369.8152 -37129.4165 309.6948 -61499.2317 -36948.5352 309.7659 -26.3277 4.8087 350206.6483 8.7840 8.9749 PRESSURE: 49459500 377.203 -394.205 181.495 -394.205 331.866 326.532 181.495 326.532 1.15205 GPRESSURE: 49459500 333.707 -323.791 299.486 -190.239 216.101 242.227 180.839 196.732 227.412 PRESSAVG: 49459500 37.2901 28.4989 26.627 28.4989 -3.96421 24.626 26.627 24.626 20.8393 GPRESSAVG: 49459500 38.8503 29.632 26.2899 26.8397 -5.38087 23.6047 28.47 27.2931 23.0681 TIMING: 49459500 CPU: 104468, 0.0097302/step Wall: 104468, 0.0097302/step, 1.46088 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49459500 1894.7268 10465.3489 6893.9260 98.5157 -81686.3879 717.1114 0.0000 0.0000 24252.5038 -37364.2553 308.2040 -61616.7591 -37185.3098 309.6802 236.7401 259.0734 349612.7175 18.0551 18.8459 WRITING COORDINATES TO DCD FILE AT STEP 49460000 WRITING COORDINATES TO RESTART FILE AT STEP 49460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49460000 -237.361 215.838 91.8189 215.838 -280.456 65.2023 91.8189 65.2023 168.043 GPRESSURE: 49460000 -180.604 125.215 43.1534 262.372 -302.261 139.62 79.1241 142.27 141.66 PRESSAVG: 49460000 16.8828 20.9061 -26.2589 20.9061 -33.1569 29.6002 -26.2589 29.6002 13.5486 GPRESSAVG: 49460000 14.8473 19.6392 -28.0023 21.3071 -32.6961 29.1654 -26.8268 28.4922 15.1035 TIMING: 49460000 CPU: 104473, 0.00981183/step Wall: 104473, 0.00981183/step, 1.47178 hours remaining, 3958.523438 MB of memory 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 1904.9517 10311.7593 6888.4564 83.5463 -81393.8439 602.6696 0.0000 0.0000 24166.5202 -37435.9402 307.1113 -61602.4605 -37258.8634 309.6623 -116.5915 -113.7350 350572.2467 -0.9085 -0.9151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49460000 LDB: ============= START OF LOAD BALANCING ============== 104476 LDB: ============== END OF LOAD BALANCING =============== 104476 LDB: =============== DONE WITH MIGRATION ================ 104476 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104476 LDB: Largest compute 100 load 0.043672 is 13.2% of average load 0.331126 LDB: Average compute 0.012470 is 3.8% of average load 0.331126 LDB: TIME 104476 LOAD: AVG 0.331126 MAX 0.356586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104476 LOAD: AVG 0.331126 MAX 0.356586 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104476 LOAD: AVG 0.331126 MAX 0.350433 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104476 LDB: =============== DONE WITH MIGRATION ================ 104476 Info: useSync: 1 useProxySync: 0 PRESSURE: 49460500 592.052 -103.134 353.358 -103.134 -130.583 62.3537 353.358 62.3537 29.2062 GPRESSURE: 49460500 421.055 -100.254 380.483 -110.595 30.8311 37.7574 413.92 -126.271 50.2025 PRESSAVG: 49460500 11.0198 -47.2835 -4.52726 -47.2835 -23.299 61.1506 -4.52726 61.1506 -6.49614 GPRESSAVG: 49460500 11.2785 -47.5279 -5.0156 -48.1362 -24.4601 59.5799 -2.63901 62.253 -6.66743 TIMING: 49460500 CPU: 104478, 0.00977488/step Wall: 104478, 0.00977488/step, 1.46487 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49460500 1901.6290 10350.8241 6883.8621 75.7290 -81474.5370 615.7294 0.0000 0.0000 24512.3887 -37134.3747 311.5066 -61646.7634 -36955.5924 309.2182 163.5583 167.3629 349884.9407 -6.2584 -6.6163 PRESSURE: 49461000 773.284 -199.482 545.348 -199.482 773.068 265.89 545.348 265.89 809.6 GPRESSURE: 49461000 801.653 -37.7101 545.285 -5.00883 852.624 265.854 257.88 281.504 771.853 PRESSAVG: 49461000 -9.73277 49.9847 10.6419 49.9847 13.0591 63.0589 10.6419 63.0589 -4.0866 GPRESSAVG: 49461000 -8.13065 51.4057 10.0788 50.2956 11.2371 61.6361 10.5435 63.732 -4.39839 TIMING: 49461000 CPU: 104483, 0.00979143/step Wall: 104483, 0.00979143/step, 1.46599 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49461000 1897.3147 10427.6733 6838.7912 93.3995 -81663.9525 787.4546 0.0000 0.0000 24244.6055 -37374.7137 308.1036 -61619.3192 -37205.7950 309.4505 785.3172 808.7098 348301.3503 -0.2534 -0.4307 PRESSURE: 49461500 -266.771 -207.269 138.025 -207.269 257.886 193.461 138.025 193.461 -464.9 GPRESSURE: 49461500 -284.836 -212.14 -27.7221 -141.531 204.591 254.299 78.9515 202.405 -394.634 PRESSAVG: 49461500 -4.35225 35.8089 -31.236 35.8089 38.3036 32.0822 -31.236 32.0822 -29.3168 GPRESSAVG: 49461500 -3.66407 34.8471 -31.9636 35.3201 38.6803 31.7977 -32.6077 30.3836 -30.5451 TIMING: 49461500 CPU: 104487, 0.0097388/step Wall: 104487, 0.0097388/step, 1.45676 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49461500 1974.4902 10394.2358 6853.5889 90.3096 -81275.9567 512.6615 0.0000 0.0000 24565.8045 -36884.8662 312.1854 -61450.6707 -36706.3018 310.8056 -157.9284 -158.2930 350046.1583 1.5449 1.4904 LDB: ============= START OF LOAD BALANCING ============== 104492 LDB: ============== END OF LOAD BALANCING =============== 104492 LDB: =============== DONE WITH MIGRATION ================ 104492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104492 LDB: Largest compute 98 load 0.043708 is 13.2% of average load 0.331330 LDB: Average compute 0.012398 is 3.7% of average load 0.331330 LDB: TIME 104492 LOAD: AVG 0.33133 MAX 0.352196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104492 LOAD: AVG 0.33133 MAX 0.352196 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104492 LOAD: AVG 0.33133 MAX 0.349642 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104492 LDB: =============== DONE WITH MIGRATION ================ 104492 Info: useSync: 1 useProxySync: 0 PRESSURE: 49462000 -16.1381 -316.947 79.6612 -316.947 68.0265 375.866 79.6612 375.866 -163.409 GPRESSURE: 49462000 -14.0591 -160.031 -2.90672 -315.223 104.671 289.394 136.064 359.679 -126.542 PRESSAVG: 49462000 -34.1314 -31.4011 -8.11003 -31.4011 -10.841 50.8053 -8.11003 50.8053 21.3523 GPRESSAVG: 49462000 -34.2731 -32.632 -9.12296 -32.9442 -8.80991 51.5414 -6.7668 51.5058 21.1696 TIMING: 49462000 CPU: 104492, 0.00970081/step Wall: 104492, 0.00970081/step, 1.44973 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49462000 1916.1372 10407.8794 6832.5224 86.1589 -81499.0585 605.0335 0.0000 0.0000 24456.6190 -37194.7081 310.7979 -61651.3271 -37023.9543 310.8354 -37.1736 -11.9769 350315.5816 -7.8734 -7.3045 PRESSURE: 49462500 -49.0525 169.02 251.951 169.02 -672.62 12.5174 251.951 12.5174 571.391 GPRESSURE: 49462500 -72.4598 207.314 146.514 226.878 -542.461 -21.7034 203.196 -161.384 544.058 PRESSAVG: 49462500 -38.512 -10.1222 7.45757 -10.1222 5.77006 -27.6349 7.45757 -27.6349 16.126 GPRESSAVG: 49462500 -39.5555 -8.95627 8.89382 -11.5429 5.67844 -28.2091 5.71219 -28.88 17.2475 TIMING: 49462500 CPU: 104497, 0.00975922/step Wall: 104497, 0.00975922/step, 1.45711 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49462500 1893.3357 10420.3188 6869.1519 92.1269 -81321.8569 555.2648 0.0000 0.0000 24277.7178 -37213.9410 308.5244 -61491.6588 -37041.0304 309.7741 -50.0940 -23.6209 349482.9143 -5.5387 -5.5432 PRESSURE: 49463000 106.819 -115.217 31.5823 -115.217 -170.216 -11.141 31.5823 -11.141 -656.051 GPRESSURE: 49463000 39.8846 42.1795 -17.7355 -182.051 -134.906 -37.7044 180.923 14.7837 -583.685 PRESSAVG: 49463000 -0.0135249 -11.6457 -4.42477 -11.6457 19.1061 -33.3981 -4.42477 -33.3981 10.8634 GPRESSAVG: 49463000 3.15821 -10.5352 -5.19512 -12.7816 19.4821 -33.4865 -2.78418 -33.6266 13.086 TIMING: 49463000 CPU: 104502, 0.00971948/step Wall: 104502, 0.00971948/step, 1.44982 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49463000 1919.4883 10434.2953 6849.3373 84.6451 -81303.8124 508.6994 0.0000 0.0000 24480.8207 -37026.5262 311.1055 -61507.3470 -36847.3302 310.6706 -239.8161 -226.2356 349677.1916 9.9853 11.9088 LDB: ============= START OF LOAD BALANCING ============== 104507 LDB: ============== END OF LOAD BALANCING =============== 104507 LDB: =============== DONE WITH MIGRATION ================ 104507 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104508 LDB: Largest compute 2514 load 0.044800 is 13.5% of average load 0.330795 LDB: Average compute 0.012493 is 3.8% of average load 0.330795 LDB: TIME 104508 LOAD: AVG 0.330795 MAX 0.357136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104508 LOAD: AVG 0.330795 MAX 0.357136 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104508 LOAD: AVG 0.330795 MAX 0.350272 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104508 LDB: =============== DONE WITH MIGRATION ================ 104508 Info: useSync: 1 useProxySync: 0 PRESSURE: 49463500 -646.881 133.7 170.365 133.7 -905.274 -73.6919 170.365 -73.6919 -5.12003 GPRESSURE: 49463500 -628.23 222.477 147.805 103.407 -704.083 -115.373 22.0527 -24.2423 -131.96 PRESSAVG: 49463500 32.5559 -31.4137 46.3204 -31.4137 -58.6186 32.7431 46.3204 32.7431 -17.3858 GPRESSAVG: 49463500 31.1303 -30.1573 46.6446 -29.2711 -58.6637 35.4167 44.503 30.6591 -17.3194 TIMING: 49463500 CPU: 104507, 0.00977307/step Wall: 104507, 0.00977307/step, 1.45646 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49463500 1933.2022 10446.9762 6891.2547 94.1211 -81459.9939 574.0443 0.0000 0.0000 24573.7846 -36946.6109 312.2869 -61520.3955 -36768.0034 310.8872 -519.0918 -488.0912 350748.0179 -14.4828 -14.9510 PRESSURE: 49464000 -628.553 175.387 -81.064 175.387 -833.676 -122.235 -81.064 -122.235 -357.131 GPRESSURE: 49464000 -626.112 -118.426 -58.0135 22.8884 -895.744 -89.3259 -114.39 -120.622 -245.039 PRESSAVG: 49464000 62.6924 -15.1459 8.79158 -15.1459 -4.89268 32.3932 8.79158 32.3932 28.2947 GPRESSAVG: 49464000 63.5243 -18.1832 11.0651 -15.533 -6.81693 32.2953 9.58968 34.193 28.5764 TIMING: 49464000 CPU: 104512, 0.00977832/step Wall: 104512, 0.00977832/step, 1.45588 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49464000 1930.6365 10529.8397 6853.7093 94.2275 -81410.0557 514.8222 0.0000 0.0000 24579.1725 -36907.6481 312.3553 -61486.8205 -36725.0839 311.8780 -606.4532 -588.9650 350742.8165 28.6981 28.4279 PRESSURE: 49464500 -44.4822 -143.24 -26.1479 -143.24 -520.265 105.151 -26.1479 105.151 -142.159 GPRESSURE: 49464500 -84.6579 19.6812 56.9822 66.8729 -411.755 35.6095 41.8255 77.8309 -104.468 PRESSAVG: 49464500 30.7518 26.4768 -33.9795 26.4768 -31.3041 -53.9024 -33.9795 -53.9024 -0.744755 GPRESSAVG: 49464500 30.025 25.7404 -34.6851 27.8307 -32.028 -53.6234 -35.9187 -54.7875 -2.01025 TIMING: 49464500 CPU: 104517, 0.00976964/step Wall: 104517, 0.00976964/step, 1.45323 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49464500 1889.0470 10381.2462 6839.4165 90.6660 -81450.6670 655.2750 0.0000 0.0000 24371.5381 -37223.4781 309.7167 -61595.0162 -37036.4197 310.6903 -235.6354 -200.2937 350325.7449 -0.4324 -1.3377 LDB: ============= START OF LOAD BALANCING ============== 104523 LDB: ============== END OF LOAD BALANCING =============== 104523 LDB: =============== DONE WITH MIGRATION ================ 104523 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104523 LDB: Largest compute 2547 load 0.046896 is 14.2% of average load 0.331018 LDB: Average compute 0.012478 is 3.8% of average load 0.331018 LDB: TIME 104523 LOAD: AVG 0.331018 MAX 0.350358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104523 LOAD: AVG 0.331018 MAX 0.350358 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104523 LOAD: AVG 0.331018 MAX 0.350358 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104523 LDB: =============== DONE WITH MIGRATION ================ 104523 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 -685.377 -6.55486 -107.251 -6.55486 -135.479 -415.072 -107.251 -415.072 -559.371 GPRESSURE: 49465000 -650.81 -19.6368 -23.373 -190.124 -72.7012 -507.279 166.501 -157.013 -567.797 PRESSAVG: 49465000 46.727 8.70248 29.7111 8.70248 25.0802 -3.19805 29.7111 -3.19805 5.4189 GPRESSAVG: 49465000 47.5244 9.37885 29.0264 8.62694 23.5787 -2.02981 32.4592 -3.54259 7.59536 TIMING: 49465000 CPU: 104522, 0.00969366/step Wall: 104522, 0.00969366/step, 1.44059 hours remaining, 3958.523438 MB of memory 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 1935.5332 10366.6006 6835.1698 97.6573 -81402.3774 528.7946 0.0000 0.0000 24498.5025 -37140.1194 311.3302 -61638.6219 -36963.7998 309.5830 -460.0758 -430.4363 350934.6868 25.7421 26.2328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49465000 PRESSURE: 49465500 152.039 242.649 -36.607 242.649 3.22518 -103.355 -36.607 -103.355 146.512 GPRESSURE: 49465500 252.735 154.802 -24.7991 224.384 3.73921 -11.6978 30.8413 -104.928 73.6851 PRESSAVG: 49465500 6.70897 63.2093 -16.594 63.2093 73.8283 21.4777 -16.594 21.4777 39.0157 GPRESSAVG: 49465500 7.02239 65.2355 -16.9815 63.3381 72.647 22.1393 -17.4181 20.6446 37.9805 TIMING: 49465500 CPU: 104526, 0.0097296/step Wall: 104526, 0.0097296/step, 1.44457 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49465500 1886.8914 10278.8223 6817.1982 78.5577 -81545.0548 695.8717 0.0000 0.0000 24227.2381 -37560.4755 307.8829 -61787.7136 -37381.3991 308.3435 100.5918 110.0530 348594.4959 39.8510 39.2166 PRESSURE: 49466000 -302.616 -6.88782 42.2928 -6.88782 392.302 -18.7669 42.2928 -18.7669 -13.1694 GPRESSURE: 49466000 -32.6855 -36.4083 -46.3816 -58.2212 238.971 90.2574 95.4763 -68.1232 -98.499 PRESSAVG: 49466000 -2.05828 7.80234 13.6472 7.80234 -20.1277 10.5571 13.6472 10.5571 -8.14176 GPRESSAVG: 49466000 -3.28678 9.46007 14.7805 5.94382 -22.6639 9.88886 11.9424 11.761 -7.4352 TIMING: 49466000 CPU: 104531, 0.00969968/step Wall: 104531, 0.00969968/step, 1.43879 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49466000 1946.1750 10303.3430 6824.4296 86.7980 -81551.5818 644.2465 0.0000 0.0000 24338.3453 -37408.2443 309.2949 -61746.5895 -37238.0875 308.7930 25.5054 35.9288 348623.8755 -10.1093 -11.1286 PRESSURE: 49466500 85.9453 78.1267 198.33 78.1267 96.2773 -299.451 198.33 -299.451 234.982 GPRESSURE: 49466500 109.565 184.119 234.412 82.5249 167.518 -298.589 205.305 -365.598 140.098 PRESSAVG: 49466500 -1.70294 42.8283 12.7742 42.8283 61.7914 4.88738 12.7742 4.88738 15.351 GPRESSAVG: 49466500 -0.892092 41.4813 9.63253 41.2931 59.9212 5.0089 14.1938 3.43589 16.0741 TIMING: 49466500 CPU: 104536, 0.00976709/step Wall: 104536, 0.00976709/step, 1.44743 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49466500 1832.4814 10386.3033 6831.6038 84.9775 -81623.9928 761.8767 0.0000 0.0000 24272.0206 -37454.7295 308.4520 -61726.7501 -37267.6578 309.0910 139.0683 139.0602 349581.6449 25.1465 25.0344 LDB: ============= START OF LOAD BALANCING ============== 104538 LDB: ============== END OF LOAD BALANCING =============== 104538 LDB: =============== DONE WITH MIGRATION ================ 104538 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104539 LDB: Largest compute 2528 load 0.042691 is 13.0% of average load 0.329564 LDB: Average compute 0.012437 is 3.8% of average load 0.329564 LDB: TIME 104539 LOAD: AVG 0.329564 MAX 0.355904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104539 LOAD: AVG 0.329564 MAX 0.355904 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104539 LOAD: AVG 0.329564 MAX 0.348582 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104539 LDB: =============== DONE WITH MIGRATION ================ 104539 Info: useSync: 1 useProxySync: 0 PRESSURE: 49467000 -311.294 -62.0527 -261.852 -62.0527 294.901 29.5047 -261.852 29.5047 -245.292 GPRESSURE: 49467000 -155.882 293.93 -95.9982 22.0119 241.478 -97.3982 -105.323 5.16385 -334.103 PRESSAVG: 49467000 -47.7297 22.998 0.783358 22.998 15.4241 -47.4569 0.783358 -47.4569 11.1942 GPRESSAVG: 49467000 -48.0017 22.0361 -0.155614 22.5711 15.916 -47.7797 -0.460752 -47.1761 11.0114 TIMING: 49467000 CPU: 104541, 0.00971812/step Wall: 104541, 0.00971812/step, 1.43882 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49467000 1860.3642 10486.2232 6833.3347 100.6948 -81172.6789 481.1538 0.0000 0.0000 24200.8233 -37210.0849 307.5472 -61410.9082 -37030.5460 308.5570 -87.2283 -82.8355 349916.4268 -7.0372 -7.0248 PRESSURE: 49467500 -507.068 -308.566 158.337 -308.566 -131.764 -6.05886 158.337 -6.05886 -197.335 GPRESSURE: 49467500 -452.559 -328.79 141.134 -232.372 -207.208 41.4434 155.15 193.042 -71.4136 PRESSAVG: 49467500 -52.57 7.11176 22.5804 7.11176 83.5479 -7.05607 22.5804 -7.05607 17.3142 GPRESSAVG: 49467500 -51.7114 6.65383 23.6841 8.05447 84.6527 -7.78586 23.0729 -7.37413 18.9756 TIMING: 49467500 CPU: 104546, 0.00966342/step Wall: 104546, 0.00966342/step, 1.42938 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49467500 1961.4963 10362.5272 6848.0295 94.6642 -81219.5191 631.6904 0.0000 0.0000 24381.0461 -36940.0655 309.8375 -61321.1116 -36760.6350 310.4990 -278.7224 -243.7267 351454.5807 16.0974 17.3056 PRESSURE: 49468000 -118.964 -51.1485 152.262 -51.1485 -357.331 -79.8042 152.262 -79.8042 25.8005 GPRESSURE: 49468000 -211.478 -124.724 136.882 -227.544 -222.016 -104.757 120.044 23.8743 63.0957 PRESSAVG: 49468000 -64.2979 54.3321 31.4202 54.3321 11.7708 -0.434396 31.4202 -0.434396 -17.0106 GPRESSAVG: 49468000 -65.9264 55.1897 31.6454 54.8799 9.64934 -0.966769 27.4339 -1.59569 -17.2939 TIMING: 49468000 CPU: 104551, 0.00971194/step Wall: 104551, 0.00971193/step, 1.43521 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49468000 1935.1429 10359.6116 6892.8714 84.5980 -80985.8025 437.0219 0.0000 0.0000 24419.8759 -36856.6810 310.3310 -61276.5568 -36679.8215 311.3191 -150.1649 -123.4662 351711.7714 -23.1792 -24.5236 LDB: ============= START OF LOAD BALANCING ============== 104554 LDB: ============== END OF LOAD BALANCING =============== 104554 LDB: =============== DONE WITH MIGRATION ================ 104554 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104554 LDB: Largest compute 2528 load 0.042638 is 12.9% of average load 0.329318 LDB: Average compute 0.012460 is 3.8% of average load 0.329318 LDB: TIME 104554 LOAD: AVG 0.329318 MAX 0.362593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104554 LOAD: AVG 0.329318 MAX 0.362593 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104554 LOAD: AVG 0.329318 MAX 0.347628 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104554 LDB: =============== DONE WITH MIGRATION ================ 104554 Info: useSync: 1 useProxySync: 0 PRESSURE: 49468500 -265.22 -180.526 106.334 -180.526 -399.367 226.591 106.334 226.591 -550.626 GPRESSURE: 49468500 -183.591 -143.237 49.7938 12.5878 -300.256 406.606 -17.2998 233.449 -721.685 PRESSAVG: 49468500 54.1456 31.4266 22.5189 31.4266 -40.5393 0.0234885 22.5189 0.0234885 34.7428 GPRESSAVG: 49468500 56.1559 30.1392 21.1783 31.6838 -41.1126 0.742942 24.8438 0.897375 34.2129 TIMING: 49468500 CPU: 104556, 0.00971985/step Wall: 104556, 0.00971986/step, 1.43503 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49468500 1964.8029 10409.2413 6879.2550 98.0322 -81554.4676 587.2891 0.0000 0.0000 24604.4317 -37011.4154 312.6763 -61615.8471 -36839.1649 311.3462 -405.0708 -401.8440 350240.2511 16.1164 16.4187 PRESSURE: 49469000 -265.368 -85.5893 -464.573 -85.5893 -680.862 -94.0341 -464.573 -94.0341 -10.8889 GPRESSURE: 49469000 -381.131 8.61198 -499.195 -121.989 -490.947 -39.0696 -578.716 -257.809 -22.6533 PRESSAVG: 49469000 -11.354 9.88925 31.1393 9.88925 39.8048 4.24536 31.1393 4.24536 -6.21844 GPRESSAVG: 49469000 -11.8569 11.9407 33.9609 9.13577 41.333 5.02264 30.6923 3.13545 -4.40951 TIMING: 49469000 CPU: 104560, 0.00978813/step Wall: 104560, 0.00978813/step, 1.44375 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49469000 1913.4916 10418.8448 6859.7225 93.5804 -81258.6880 539.6470 0.0000 0.0000 24239.7297 -37193.6718 308.0416 -61433.4015 -37013.6749 310.4424 -319.0395 -298.2437 350663.8894 7.4108 8.3555 PRESSURE: 49469500 -113.027 233.146 -40.1482 233.146 330.169 -249.287 -40.1482 -249.287 143.717 GPRESSURE: 49469500 12.4836 406.32 77.7663 282.985 195.837 -293.906 -197.05 -248.363 189.385 PRESSAVG: 49469500 -19.4995 30.5364 -32.2579 30.5364 36.5147 -12.4371 -32.2579 -12.4371 7.4726 GPRESSAVG: 49469500 -18.0535 29.5675 -32.1983 31.8151 36.0379 -12.2164 -28.9553 -13.1908 7.04133 TIMING: 49469500 CPU: 104565, 0.00965747/step Wall: 104565, 0.00965747/step, 1.42314 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49469500 1906.4348 10226.8654 6911.9484 89.4057 -81376.1151 690.5107 0.0000 0.0000 24298.5385 -37252.4115 308.7890 -61550.9500 -37074.8792 310.0115 120.2865 132.5685 350507.2300 8.1626 8.3419 LDB: ============= START OF LOAD BALANCING ============== 104569 LDB: ============== END OF LOAD BALANCING =============== 104569 LDB: =============== DONE WITH MIGRATION ================ 104569 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104570 LDB: Largest compute 2527 load 0.043554 is 13.2% of average load 0.330492 LDB: Average compute 0.012458 is 3.8% of average load 0.330492 LDB: TIME 104570 LOAD: AVG 0.330492 MAX 0.345317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104570 LOAD: AVG 0.330492 MAX 0.345317 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104570 LOAD: AVG 0.330492 MAX 0.345317 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104570 LDB: =============== DONE WITH MIGRATION ================ 104570 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49470000 WRITING COORDINATES TO RESTART FILE AT STEP 49470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49470000 313.994 -54.7617 -91.3221 -54.7617 79.8662 8.28907 -91.3221 8.28907 218.259 GPRESSURE: 49470000 355.371 -111.067 -60.7554 139.215 220.99 48.4098 -118.976 58.1967 54.9328 PRESSAVG: 49470000 5.1156 75.8605 56.7793 75.8605 3.46429 5.2227 56.7793 5.2227 19.8052 GPRESSAVG: 49470000 5.19252 76.7006 55.1161 74.996 3.54028 5.63815 53.9653 5.51061 19.6448 TIMING: 49470000 CPU: 104570, 0.00982503/step Wall: 104570, 0.00982503/step, 1.44646 hours remaining, 3958.523438 MB of memory 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 1888.4034 10446.9523 6878.7485 102.9854 -81342.3644 480.5575 0.0000 0.0000 24500.1140 -37044.6033 311.3506 -61544.7172 -36869.8906 309.8232 204.0397 210.4315 349449.1037 9.4617 9.4592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49470000 PRESSURE: 49470500 -350.604 -296.76 187.282 -296.76 -40.7409 288.783 187.282 288.783 369.916 GPRESSURE: 49470500 -372.464 -335.366 169.594 -321.032 45.2623 227.657 293.208 251.01 399.228 PRESSAVG: 49470500 2.04733 72.3375 57.7234 72.3375 -35.6414 -34.2782 57.7234 -34.2782 -23.7604 GPRESSAVG: 49470500 3.56253 71.1229 56.6655 73.6952 -34.7697 -36.2856 57.2229 -33.7695 -23.2799 TIMING: 49470500 CPU: 104575, 0.00982136/step Wall: 104575, 0.00982135/step, 1.44456 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49470500 1853.1457 10389.0489 6930.5880 94.4651 -81458.8704 654.6141 0.0000 0.0000 24408.3342 -37128.6744 310.1843 -61537.0085 -36948.8892 310.4016 -7.1430 24.0086 350000.1961 -19.1181 -18.1623 PRESSURE: 49471000 363.471 443.693 208.09 443.693 195.367 153.795 208.09 153.795 -513.917 GPRESSURE: 49471000 438.289 321.424 119.939 570.344 102.95 252.734 259.338 -27.9383 -414.746 PRESSAVG: 49471000 -7.02426 85.3905 -3.17716 85.3905 25.3007 -17.8393 -3.17716 -17.8393 32.6391 GPRESSAVG: 49471000 -8.3276 85.0085 -2.31173 84.0984 25.306 -16.4506 -3.19946 -18.7327 32.9418 TIMING: 49471000 CPU: 104580, 0.00976611/step Wall: 104580, 0.00976611/step, 1.43508 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49471000 1901.8018 10514.4750 6871.5956 93.9202 -81304.9418 588.7040 0.0000 0.0000 24292.2737 -37042.1715 308.7094 -61334.4452 -36853.8810 310.1194 14.9738 42.1645 351404.5590 16.9718 16.6401 LDB: ============= START OF LOAD BALANCING ============== 104585 LDB: ============== END OF LOAD BALANCING =============== 104585 LDB: =============== DONE WITH MIGRATION ================ 104585 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104585 LDB: Largest compute 2503 load 0.044648 is 13.5% of average load 0.330366 LDB: Average compute 0.012434 is 3.8% of average load 0.330366 LDB: TIME 104585 LOAD: AVG 0.330366 MAX 0.353671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104585 LOAD: AVG 0.330366 MAX 0.353671 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104585 LOAD: AVG 0.330366 MAX 0.349473 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104585 LDB: =============== DONE WITH MIGRATION ================ 104586 Info: useSync: 1 useProxySync: 0 PRESSURE: 49471500 -166.964 164.363 272.505 164.363 -78.5487 -153.062 272.505 -153.062 108.535 GPRESSURE: 49471500 -141.601 183.138 278.156 182.857 -34.6063 -83.4017 227.98 -138.378 106.284 PRESSAVG: 49471500 39.8973 50.8476 45.4291 50.8476 4.63231 -33.3366 45.4291 -33.3366 2.62594 GPRESSAVG: 49471500 39.1306 49.55 45.8254 51.5511 3.55659 -32.4687 45.5783 -32.0439 2.44299 TIMING: 49471500 CPU: 104585, 0.00974631/step Wall: 104585, 0.00974631/step, 1.43081 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49471500 1895.7742 10361.4271 6905.5263 78.1888 -81214.4893 508.3400 0.0000 0.0000 24374.5728 -37090.6601 309.7552 -61465.2329 -36917.7837 309.6848 -45.6593 -23.3081 351703.5528 15.7185 15.0434 PRESSURE: 49472000 153.245 -192.941 -5.60308 -192.941 287.474 36.0596 -5.60308 36.0596 332.347 GPRESSURE: 49472000 106.1 -130.181 150.776 -148.581 242.915 161.149 131.523 -43.7371 384.798 PRESSAVG: 49472000 16.964 14.1432 30.5782 14.1432 22.2347 52.5941 30.5782 52.5941 10.8895 GPRESSAVG: 49472000 17.8309 14.2111 29.5636 12.125 23.3104 51.7729 32.0227 52.7025 10.8037 TIMING: 49472000 CPU: 104590, 0.00968549/step Wall: 104590, 0.00968549/step, 1.42054 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49472000 1850.5356 10400.1743 6843.3875 103.2312 -81448.9744 837.4748 0.0000 0.0000 24381.3581 -37032.8128 309.8415 -61414.1710 -36863.3012 308.8384 257.6885 244.6041 351608.0473 16.6961 17.3150 PRESSURE: 49472500 -40.3518 -135.651 354.428 -135.651 190.406 99.3769 354.428 99.3769 23.0666 GPRESSURE: 49472500 36.5093 -98.8458 304.695 -79.6408 205.368 319.353 360.012 4.47163 2.11128 PRESSAVG: 49472500 -32.5204 62.3396 66.6837 62.3396 3.70466 29.3197 66.6837 29.3197 4.9366 GPRESSAVG: 49472500 -32.3319 60.7978 67.239 64.2397 2.89987 30.0135 63.6537 28.9814 8.22329 TIMING: 49472500 CPU: 104595, 0.00981172/step Wall: 104595, 0.00981172/step, 1.43769 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49472500 1922.6090 10398.2957 6957.4912 94.2777 -81335.8957 578.0824 0.0000 0.0000 24567.2858 -36817.8539 312.2043 -61385.1397 -36641.3256 310.9829 57.7071 81.3294 350230.1711 -7.9597 -7.0696 LDB: ============= START OF LOAD BALANCING ============== 104601 LDB: ============== END OF LOAD BALANCING =============== 104601 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104601 LDB: ============= START OF LOAD BALANCING ============== 104601 LDB: Largest compute 100 load 0.044773 is 13.6% of average load 0.329317 LDB: Average compute 0.012456 is 3.8% of average load 0.329317 LDB: TIME 104601 LOAD: AVG 0.329317 MAX 0.361592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104601 LOAD: AVG 0.329317 MAX 0.361592 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104601 LOAD: AVG 0.329317 MAX 0.348407 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104601 LDB: =============== DONE WITH MIGRATION ================ 104601 Info: useSync: 1 useProxySync: 0 PRESSURE: 49473000 281.002 198.167 126.517 198.167 438.406 -96.072 126.517 -96.072 14.7154 GPRESSURE: 49473000 250.773 288.745 58.22 103.59 410.087 -127.526 68.3625 130.073 75.0879 PRESSAVG: 49473000 6.04278 17.8376 45.5253 17.8376 15.8949 -6.85191 45.5253 -6.85191 -16.1672 GPRESSAVG: 49473000 3.79735 19.3842 46.0588 16.1877 17.6136 -6.46973 44.8324 -5.93679 -15.8087 TIMING: 49473000 CPU: 104600, 0.00976425/step Wall: 104600, 0.00976425/step, 1.42938 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49473000 1863.0000 10439.8493 6923.9739 80.2932 -81286.8287 582.3363 0.0000 0.0000 24485.2211 -36912.1547 311.1614 -61397.3759 -36732.8564 311.5116 244.7077 245.3161 351224.2897 1.9235 1.8674 PRESSURE: 49473500 125.165 87.3147 -4.24535 87.3147 173.321 226.906 -4.24535 226.906 -188.604 GPRESSURE: 49473500 141.626 90.2954 6.24566 -45.1744 166.779 136.751 -46.8317 -140.228 -142.951 PRESSAVG: 49473500 -42.1536 -16.5227 22.9883 -16.5227 2.70516 92.4215 22.9883 92.4215 26.4681 GPRESSAVG: 49473500 -42.3143 -15.4316 24.4377 -18.7864 2.14664 92.9274 22.1972 91.8144 25.1323 TIMING: 49473500 CPU: 104604, 0.00973977/step Wall: 104604, 0.00973977/step, 1.42444 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49473500 1898.9742 10390.1613 6916.5092 79.6473 -81084.9304 592.8679 0.0000 0.0000 24410.5227 -36796.2478 310.2121 -61206.7705 -36618.7371 310.0598 36.6274 55.1515 351775.9990 -4.3268 -5.0118 PRESSURE: 49474000 418.891 -160.795 205.234 -160.795 -57.8043 -178.924 205.234 -178.924 302.528 GPRESSURE: 49474000 389.041 -11.0615 63.3817 -77.4681 89.2211 -252.862 219.658 -123.338 252.948 PRESSAVG: 49474000 -6.11975 22.6981 29.8957 22.6981 -20.3617 33.7442 29.8957 33.7442 11.5304 GPRESSAVG: 49474000 -5.93262 21.3047 28.2817 23.7308 -19.6817 34.142 32.2446 33.5413 12.3676 TIMING: 49474000 CPU: 104609, 0.00972564/step Wall: 104609, 0.00972564/step, 1.42102 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49474000 1828.8421 10436.2273 6964.4590 83.7673 -81243.4878 547.1169 0.0000 0.0000 24655.2044 -36727.8708 313.3215 -61383.0752 -36549.9778 310.5458 221.2049 243.7367 350828.6342 -4.9837 -4.4156 PRESSURE: 49474500 -624.816 -32.9607 384.283 -32.9607 -387.149 -253.822 384.283 -253.822 -298.001 GPRESSURE: 49474500 -495.061 -68.6071 355.616 53.0771 -349.717 -115.468 371.514 -212.135 -381.542 PRESSAVG: 49474500 -21.5431 8.48604 38.1407 8.48604 7.0438 25.0258 38.1407 25.0258 22.3533 GPRESSAVG: 49474500 -20.4943 5.79347 38.0788 8.19189 8.47023 24.2092 37.8354 25.7721 21.588 TIMING: 49474500 CPU: 104614, 0.00966283/step Wall: 104614, 0.00966283/step, 1.41051 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49474500 1944.4282 10444.4869 6919.2888 85.8018 -81189.4038 408.3621 0.0000 0.0000 24523.4640 -36863.5719 311.6474 -61387.0359 -36686.1575 311.5336 -436.6554 -408.7734 349831.4816 2.6180 3.1880 LDB: ============= START OF LOAD BALANCING ============== 104616 LDB: ============== END OF LOAD BALANCING =============== 104616 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104616 LDB: ============= START OF LOAD BALANCING ============== 104617 LDB: Largest compute 2547 load 0.045426 is 13.8% of average load 0.328556 LDB: Average compute 0.012466 is 3.8% of average load 0.328556 LDB: TIME 104617 LOAD: AVG 0.328556 MAX 0.349853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104617 LOAD: AVG 0.328556 MAX 0.349853 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104617 LOAD: AVG 0.328556 MAX 0.34783 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104617 LDB: =============== DONE WITH MIGRATION ================ 104617 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 196.8 52.2554 59.2977 52.2554 -553.369 261.939 59.2977 261.939 -103.197 GPRESSURE: 49475000 228.616 90.4771 85.108 -68.0063 -535.435 335.576 137.138 189.679 -62.4188 PRESSAVG: 49475000 25.2302 -4.99533 39.3293 -4.99533 -10.3091 11.1705 39.3293 11.1705 0.532863 GPRESSAVG: 49475000 24.8794 -7.64655 39.3558 -5.94857 -11.7179 10.7291 39.6962 11.1809 -0.927293 TIMING: 49475000 CPU: 104619, 0.00977633/step Wall: 104619, 0.00977633/step, 1.42571 hours remaining, 3958.523438 MB of memory 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 1918.5913 10435.7498 6915.6948 98.4488 -81376.0674 686.2376 0.0000 0.0000 24349.5964 -36971.7485 309.4378 -61321.3450 -36800.0347 311.5678 -153.2553 -123.0791 349092.7122 5.1513 4.0781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49475000 PRESSURE: 49475500 124.003 17.9474 -37.6509 17.9474 339.229 129.008 -37.6509 129.008 -300.729 GPRESSURE: 49475500 237.376 26.7568 -121.158 -33.5609 313.598 70.4917 6.44735 105.123 -259.344 PRESSAVG: 49475500 17.2134 6.00503 28.7199 6.00503 -65.1628 -7.7779 28.7199 -7.7779 2.59355 GPRESSAVG: 49475500 16.883 5.79588 27.3483 7.30925 -65.6349 -7.52549 27.4362 -7.72127 1.85799 TIMING: 49475500 CPU: 104624, 0.00996194/step Wall: 104624, 0.00996195/step, 1.4514 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49475500 1956.1483 10357.6620 6913.6023 85.0565 -81442.0017 599.3632 0.0000 0.0000 24332.8264 -37197.3429 309.2247 -61530.1693 -37021.0684 309.6723 54.1676 97.2102 349836.7529 -15.1186 -15.6313 PRESSURE: 49476000 -70.5715 -69.3232 69.5697 -69.3232 65.6119 35.3806 69.5697 35.3806 -325.304 GPRESSURE: 49476000 -33.6371 -96.5564 220.835 -32.6221 219.76 110.053 44.6622 -154.222 -444.046 PRESSAVG: 49476000 11.4628 -21.1247 -10.7117 -21.1247 -72.8731 -12.3706 -10.7117 -12.3706 -27.3547 GPRESSAVG: 49476000 12.0744 -22.3157 -11.5289 -20.3993 -75.4953 -13.4482 -9.69465 -12.9489 -26.6624 TIMING: 49476000 CPU: 104629, 0.00975356/step Wall: 104629, 0.00975356/step, 1.41969 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49476000 1928.0696 10459.5801 6859.5727 89.4562 -81509.3342 569.3211 0.0000 0.0000 24481.3320 -37122.0025 311.1120 -61603.3345 -36939.9954 309.4687 -110.0880 -85.9745 350804.0119 -29.5883 -30.0278 LDB: ============= START OF LOAD BALANCING ============== 104632 LDB: ============== END OF LOAD BALANCING =============== 104632 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104632 LDB: ============= START OF LOAD BALANCING ============== 104632 LDB: Largest compute 98 load 0.043733 is 13.3% of average load 0.329390 LDB: Average compute 0.012445 is 3.8% of average load 0.329390 LDB: TIME 104632 LOAD: AVG 0.32939 MAX 0.352794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104632 LOAD: AVG 0.32939 MAX 0.352794 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104632 LOAD: AVG 0.32939 MAX 0.348854 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104632 LDB: =============== DONE WITH MIGRATION ================ 104632 Info: useSync: 1 useProxySync: 0 PRESSURE: 49476500 87.1616 -80.5968 213.77 -80.5968 580.233 -37.4038 213.77 -37.4038 381.689 GPRESSURE: 49476500 237.206 -144.371 167.806 17.5508 407.238 -84.2608 103.576 -165.963 448.181 PRESSAVG: 49476500 19.746 6.89981 16.4178 6.89981 3.15045 -8.80774 16.4178 -8.80774 24.6125 GPRESSAVG: 49476500 18.9061 8.30071 16.8792 7.20097 2.90121 -7.26648 15.3632 -8.94861 25.1124 TIMING: 49476500 CPU: 104634, 0.00980318/step Wall: 104634, 0.00980318/step, 1.42555 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49476500 1891.1363 10368.3979 6879.4859 105.8540 -81538.2327 517.2054 0.0000 0.0000 24441.9522 -37334.2012 310.6115 -61776.1533 -37146.1918 309.9011 349.6945 364.2082 347326.0104 15.8363 15.6399 PRESSURE: 49477000 -404.514 -73.5003 -145.243 -73.5003 -173.738 -78.3446 -145.243 -78.3446 -489.611 GPRESSURE: 49477000 -295.87 -62.4211 -205.222 -37.2144 -260.892 -125.808 -189.891 94.8633 -449.947 PRESSAVG: 49477000 25.1342 1.19656 22.0277 1.19656 -36.5811 44.6157 22.0277 44.6157 -1.38173 GPRESSAVG: 49477000 27.333 2.22963 22.9547 0.6795 -37.1642 43.1471 21.2892 45.5706 -2.20374 TIMING: 49477000 CPU: 104639, 0.00981033/step Wall: 104639, 0.00981033/step, 1.42522 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49477000 1932.2969 10454.1400 6929.5906 78.9287 -81220.5618 370.2411 0.0000 0.0000 24374.7432 -37080.6213 309.7574 -61455.3646 -36896.5731 310.0603 -355.9543 -335.5698 349398.8901 -4.2762 -4.0116 PRESSURE: 49477500 99.0792 -255.797 -449.097 -255.797 -580.802 -290.541 -449.097 -290.541 -256.826 GPRESSURE: 49477500 89.1032 -231.437 -381.503 12.785 -568.453 -263.351 -336.547 -275.43 -230.065 PRESSAVG: 49477500 15.1272 10.6153 -39.1649 10.6153 8.6929 -53.6038 -39.1649 -53.6038 15.2884 GPRESSAVG: 49477500 14.4538 9.98749 -35.8403 9.68595 8.77969 -53.3691 -40.3825 -52.7934 12.8571 TIMING: 49477500 CPU: 104644, 0.00984433/step Wall: 104644, 0.00984433/step, 1.4288 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49477500 1957.4955 10534.1218 6888.4492 99.2609 -81427.1541 464.9343 0.0000 0.0000 24288.0529 -37194.8395 308.6557 -61482.8924 -37026.8154 310.4202 -246.1830 -236.4718 349638.9499 13.0362 12.0302 LDB: ============= START OF LOAD BALANCING ============== 104648 LDB: ============== END OF LOAD BALANCING =============== 104648 LDB: =============== DONE WITH MIGRATION ================ 104648 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104648 LDB: Largest compute 2527 load 0.043250 is 13.1% of average load 0.329270 LDB: Average compute 0.012428 is 3.8% of average load 0.329270 LDB: TIME 104648 LOAD: AVG 0.32927 MAX 0.356488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104648 LOAD: AVG 0.32927 MAX 0.356488 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104648 LOAD: AVG 0.32927 MAX 0.347677 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104648 LDB: =============== DONE WITH MIGRATION ================ 104648 Info: useSync: 1 useProxySync: 0 PRESSURE: 49478000 283.829 -82.0706 -210.52 -82.0706 -60.6311 -249.327 -210.52 -249.327 -187.066 GPRESSURE: 49478000 309.084 -119.372 -176.134 106.094 -139.013 -182.637 -87.8042 -247.959 -42.8063 PRESSAVG: 49478000 -29.4979 28.35 24.3245 28.35 -33.0525 -44.161 24.3245 -44.161 -22.4501 GPRESSAVG: 49478000 -28.3732 27.689 23.903 30.5884 -32.5855 -44.6926 26.2415 -46.1767 -22.3847 TIMING: 49478000 CPU: 104648, 0.009799/step Wall: 104648, 0.009799/step, 1.42085 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49478000 1971.4598 10289.2503 6875.1366 84.4012 -81562.3217 746.5051 0.0000 0.0000 24363.8239 -37231.7449 309.6186 -61595.5688 -37057.6799 309.9341 12.0439 42.4215 352393.5721 -28.3335 -27.7811 PRESSURE: 49478500 -374.582 41.5157 32.6922 41.5157 15.2283 150.876 32.6922 150.876 -99.1317 GPRESSURE: 49478500 -275.186 17.7548 -152.288 133.392 -82.2076 175.292 61.5847 -1.83213 -65.2687 PRESSAVG: 49478500 -2.38349 -28.6319 22.6745 -28.6319 8.7212 -51.6262 22.6745 -51.6262 -9.30495 GPRESSAVG: 49478500 -2.70235 -28.2752 24.3587 -27.0355 9.02106 -51.6209 21.7499 -51.683 -9.41501 TIMING: 49478500 CPU: 104653, 0.00975215/step Wall: 104653, 0.00975215/step, 1.41271 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49478500 1940.4681 10501.0472 6893.7012 81.2423 -81419.2481 779.5740 0.0000 0.0000 24188.2943 -37034.9208 307.3880 -61223.2152 -36864.7000 309.2738 -152.8285 -140.8875 351507.1801 -0.9891 -1.0321 PRESSURE: 49479000 167.562 -236.698 41.7326 -236.698 -292.393 52.8478 41.7326 52.8478 -29.0687 GPRESSURE: 49479000 208.504 -185.799 196.064 58.4124 -297.25 41.1952 -29.4978 -70.2887 28.9088 PRESSAVG: 49479000 -3.95434 -30.848 21.8368 -30.848 38.8082 71.4707 21.8368 71.4707 -18.0173 GPRESSAVG: 49479000 -5.03379 -30.4246 22.5611 -29.9629 37.4921 69.7908 22.543 70.5358 -16.9044 TIMING: 49479000 CPU: 104658, 0.00979495/step Wall: 104658, 0.00979495/step, 1.41755 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49479000 1904.8362 10443.7174 6942.9499 86.1787 -81527.0305 613.1395 0.0000 0.0000 24439.1570 -37097.0518 310.5760 -61536.2088 -36918.4795 310.7683 -51.2999 -19.9458 351531.5973 5.6122 5.1846 LDB: ============= START OF LOAD BALANCING ============== 104663 LDB: ============== END OF LOAD BALANCING =============== 104663 LDB: =============== DONE WITH MIGRATION ================ 104663 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104664 LDB: Largest compute 95 load 0.044809 is 13.6% of average load 0.330066 LDB: Average compute 0.012463 is 3.8% of average load 0.330066 LDB: TIME 104664 LOAD: AVG 0.330066 MAX 0.357888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104664 LOAD: AVG 0.330066 MAX 0.357888 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104664 LOAD: AVG 0.330066 MAX 0.349385 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104664 LDB: =============== DONE WITH MIGRATION ================ 104664 Info: useSync: 1 useProxySync: 0 PRESSURE: 49479500 457.301 79.1815 -277.428 79.1815 -37.3379 216.766 -277.428 216.766 -339.277 GPRESSURE: 49479500 346.386 -86.4802 -412.158 19.0574 57.2747 322.51 -354.367 -18.6153 -283.662 PRESSAVG: 49479500 -63.7817 0.624977 -24.8549 0.624977 42.5835 14.3673 -24.8549 14.3673 -3.01184 GPRESSAVG: 49479500 -63.4176 0.615878 -26.0388 1.2089 42.0133 14.2804 -25.0589 14.3042 -1.91445 TIMING: 49479500 CPU: 104663, 0.00986802/step Wall: 104663, 0.00986802/step, 1.42675 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49479500 1946.6308 10479.0888 6852.1316 94.8973 -81304.8467 536.8378 0.0000 0.0000 24225.7552 -37169.5052 307.8641 -61395.2604 -36998.8647 310.1067 26.8953 39.9995 350786.8647 -8.0700 -7.7729 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 -294.58 192.589 45.0758 192.589 475.657 13.1938 45.0758 13.1938 -9.36703 GPRESSURE: 49480000 -284.937 198.283 81.1607 126.045 525.719 -10.1699 -39.804 -173.987 -5.04552 PRESSAVG: 49480000 24.2401 5.85417 -7.6488 5.85417 51.9594 -6.40467 -7.6488 -6.40467 -4.21987 GPRESSAVG: 49480000 22.8189 4.99072 -7.49196 7.88603 52.4477 -8.3989 -6.87923 -5.83411 -4.74113 TIMING: 49480000 CPU: 104668, 0.0097753/step Wall: 104668, 0.0097753/step, 1.41199 hours remaining, 3958.523438 MB of memory 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 1928.5917 10391.4031 6795.7930 85.5569 -81518.7943 590.3274 0.0000 0.0000 24299.8073 -37427.3148 308.8051 -61727.1221 -37246.4503 309.4236 57.2366 78.5789 350080.2582 23.9932 23.5085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49480000 PRESSURE: 49480500 -289.081 -185.206 89.9516 -185.206 216.745 200.573 89.9516 200.573 370.326 GPRESSURE: 49480500 -257.077 1.41881 102.324 -134.066 354.869 199.88 33.7438 336.681 254.708 PRESSAVG: 49480500 -26.4836 35.0552 43.9987 35.0552 23.8707 -16.1372 43.9987 -16.1372 -24.6113 GPRESSAVG: 49480500 -27.7261 35.7768 43.2425 32.2318 22.1788 -14.7192 45.1649 -14.4331 -22.8707 TIMING: 49480500 CPU: 104673, 0.00973226/step Wall: 104673, 0.00973226/step, 1.40442 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49480500 1849.2159 10450.4427 6868.7340 80.7188 -81089.2005 504.3448 0.0000 0.0000 24454.7278 -36881.0164 310.7739 -61335.7443 -36702.2816 309.8458 99.3300 117.5001 349308.7482 -9.0747 -9.4727 LDB: ============= START OF LOAD BALANCING ============== 104679 LDB: ============== END OF LOAD BALANCING =============== 104679 LDB: =============== DONE WITH MIGRATION ================ 104679 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104679 LDB: Largest compute 95 load 0.044509 is 13.5% of average load 0.329630 LDB: Average compute 0.012460 is 3.8% of average load 0.329630 LDB: TIME 104679 LOAD: AVG 0.32963 MAX 0.349553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104679 LOAD: AVG 0.32963 MAX 0.349553 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104679 LOAD: AVG 0.32963 MAX 0.348995 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104679 LDB: =============== DONE WITH MIGRATION ================ 104679 Info: useSync: 1 useProxySync: 0 PRESSURE: 49481000 15.6293 -293.008 -109.24 -293.008 392.362 102.42 -109.24 102.42 -286.002 GPRESSURE: 49481000 -55.6688 -22.5457 146.895 -205.225 349.055 196.432 -128.663 69.1933 -180.755 PRESSAVG: 49481000 -59.6265 38.9644 2.78865 38.9644 66.1074 8.29504 2.78865 8.29504 5.09947 GPRESSAVG: 49481000 -59.9538 40.3096 3.57641 39.1064 66.1945 8.5928 2.12234 6.96508 4.46139 TIMING: 49481000 CPU: 104678, 0.00977563/step Wall: 104678, 0.00977563/step, 1.40932 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49481000 1850.3128 10256.2685 6878.7755 94.7018 -81421.9431 569.8626 0.0000 0.0000 24617.7426 -37154.2793 312.8455 -61772.0219 -36966.7443 310.5110 40.6631 37.5437 349355.5049 3.8601 3.5674 PRESSURE: 49481500 -464.685 -44.4008 140.007 -44.4008 -263.248 525.384 140.007 525.384 -285.402 GPRESSURE: 49481500 -480.51 51.7218 -69.981 -171.493 -262.465 432.393 13.5429 576.484 -252.359 PRESSAVG: 49481500 30.32 13.6511 -11.6304 13.6511 -8.34648 -57.4548 -11.6304 -57.4548 3.5434 GPRESSAVG: 49481500 30.4618 14.4156 -9.71842 13.3408 -7.73783 -56.8413 -11.5409 -59.5905 3.72266 TIMING: 49481500 CPU: 104683, 0.00977422/step Wall: 104683, 0.00977422/step, 1.40776 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49481500 1946.0188 10504.7187 6856.9140 77.8965 -81439.5158 515.3970 0.0000 0.0000 24576.2380 -36962.3327 312.3180 -61538.5708 -36772.2868 310.5980 -337.7782 -331.7780 348852.4727 8.5057 8.8155 PRESSURE: 49482000 -456.105 -94.2084 -175.629 -94.2084 -392.12 118.034 -175.629 118.034 -539.193 GPRESSURE: 49482000 -334.727 -199.791 -260.125 72.3855 -393.874 162.808 -100.79 230.835 -613.832 PRESSAVG: 49482000 69.12 -21.6776 -6.07938 -21.6776 -21.2347 -11.9709 -6.07938 -11.9709 -15.5455 GPRESSAVG: 49482000 69.7603 -26.0102 -8.25282 -19.6507 -21.379 -12.5994 -4.55633 -10.2995 -15.1266 TIMING: 49482000 CPU: 104688, 0.00972759/step Wall: 104688, 0.00972759/step, 1.39969 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49482000 1909.6585 10433.1373 6839.7010 91.7638 -81428.8867 555.6624 0.0000 0.0000 24476.6627 -37122.3009 311.0526 -61598.9636 -36937.4453 311.3973 -462.4729 -447.4777 349619.3112 10.7799 11.0849 PRESSURE: 49482500 13.3236 -0.134414 -182.362 -0.134414 -415.783 261.156 -182.362 261.156 142.42 GPRESSURE: 49482500 5.5192 48.3738 -323.19 -85.6193 -289.153 331.833 -116.851 161.013 47.3012 PRESSAVG: 49482500 8.7301 10.7034 -12.2762 10.7034 -53.02 30.3305 -12.2762 30.3305 5.88572 GPRESSAVG: 49482500 7.7812 11.7307 -10.1 8.44753 -51.4352 30.6536 -13.0055 30.1137 5.09855 TIMING: 49482500 CPU: 104692, 0.00980691/step Wall: 104692, 0.00980691/step, 1.40974 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49482500 1849.3259 10455.1560 6865.6240 90.6471 -81246.1324 377.1662 0.0000 0.0000 24324.3425 -37283.8707 309.1169 -61608.2132 -37108.5176 310.4126 -86.6799 -78.7775 349239.2186 -12.8014 -12.8518 LDB: ============= START OF LOAD BALANCING ============== 104695 LDB: ============== END OF LOAD BALANCING =============== 104695 LDB: =============== DONE WITH MIGRATION ================ 104695 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104695 LDB: Largest compute 2547 load 0.042940 is 12.9% of average load 0.331944 LDB: Average compute 0.012493 is 3.8% of average load 0.331944 LDB: TIME 104695 LOAD: AVG 0.331944 MAX 0.354845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104695 LOAD: AVG 0.331944 MAX 0.354845 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104695 LOAD: AVG 0.331944 MAX 0.351284 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104695 LDB: =============== DONE WITH MIGRATION ================ 104695 Info: useSync: 1 useProxySync: 0 PRESSURE: 49483000 -583.301 -169.045 222.463 -169.045 -310.179 145.99 222.463 145.99 -433.117 GPRESSURE: 49483000 -708.126 -28.1839 280.08 -196.776 -138.822 20.044 112.106 250.422 -365.789 PRESSAVG: 49483000 8.35189 -0.8767 -16.5149 -0.8767 4.76106 48.9863 -16.5149 48.9863 7.73792 GPRESSAVG: 49483000 9.75497 -2.19222 -18.6505 1.30523 5.94037 49.0769 -15.035 47.9675 5.36626 TIMING: 49483000 CPU: 104697, 0.00978305/step Wall: 104697, 0.00978304/step, 1.40495 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49483000 1917.3097 10451.9768 6845.9851 89.8240 -81492.0581 734.2547 0.0000 0.0000 24286.4604 -37166.2475 308.6355 -61452.7079 -36998.6067 309.5788 -442.1989 -404.2457 349844.5324 6.9503 7.0205 PRESSURE: 49483500 -165.991 -169.458 -84.5772 -169.458 56.2884 257.528 -84.5772 257.528 -359.628 GPRESSURE: 49483500 -80.0272 -273.344 -31.1221 -14.137 0.931895 194.899 -4.69519 223.195 -302.092 PRESSAVG: 49483500 -5.26339 -9.39641 -73.2647 -9.39641 12.0991 50.5145 -73.2647 50.5145 13.6008 GPRESSAVG: 49483500 -4.75876 -9.71898 -70.5987 -7.8872 11.1687 51.0616 -73.2549 52.6595 13.2235 TIMING: 49483500 CPU: 104702, 0.00977542/step Wall: 104702, 0.00977543/step, 1.4025 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49483500 1890.1009 10340.0670 6870.7886 89.8667 -81278.4282 549.1102 0.0000 0.0000 24333.3082 -37205.1866 309.2308 -61538.4948 -37034.2435 309.2299 -156.4436 -127.0624 350144.1563 6.8122 6.5445 PRESSURE: 49484000 -80.4614 -113.416 -293.698 -113.416 137.803 -292.916 -293.698 -292.916 198.063 GPRESSURE: 49484000 -51.845 -198.566 -202.809 -325.364 367.643 -275.541 -119.705 -291.856 66.1893 PRESSAVG: 49484000 -0.38647 -5.75424 -117.446 -5.75424 -13.413 26.1152 -117.446 26.1152 1.20461 GPRESSAVG: 49484000 0.286294 -4.86598 -117.046 -5.88397 -12.195 25.7546 -120.257 25.9754 -0.311011 TIMING: 49484000 CPU: 104707, 0.00971598/step Wall: 104707, 0.00971598/step, 1.39262 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49484000 1891.0363 10344.6573 6865.6449 80.3139 -81662.8705 813.5898 0.0000 0.0000 24306.0426 -37361.5858 308.8844 -61667.6283 -37181.8893 309.6041 85.1348 127.3293 350279.6318 -4.1983 -4.0733 LDB: ============= START OF LOAD BALANCING ============== 104710 LDB: ============== END OF LOAD BALANCING =============== 104710 LDB: =============== DONE WITH MIGRATION ================ 104710 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104711 LDB: Largest compute 2547 load 0.044247 is 13.4% of average load 0.331296 LDB: Average compute 0.012494 is 3.8% of average load 0.331296 LDB: TIME 104711 LOAD: AVG 0.331296 MAX 0.357206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104711 LOAD: AVG 0.331296 MAX 0.357206 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104711 LOAD: AVG 0.331296 MAX 0.350511 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104711 LDB: =============== DONE WITH MIGRATION ================ 104711 Info: useSync: 1 useProxySync: 0 PRESSURE: 49484500 462.017 -57.6101 -423.367 -57.6101 419.306 -155.999 -423.367 -155.999 -132.916 GPRESSURE: 49484500 442.743 -46.3499 -373.203 -180.001 496.38 113.393 -396.45 -10.3256 -99.6558 PRESSAVG: 49484500 12.4361 -0.438606 -88.0321 -0.438606 71.8298 5.86215 -88.0321 5.86215 -11.9906 GPRESSAVG: 49484500 11.4572 0.109963 -89.1203 -0.97031 70.3547 6.61104 -87.4167 5.44352 -11.3353 TIMING: 49484500 CPU: 104712, 0.00975046/step Wall: 104712, 0.00975046/step, 1.39621 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49484500 1879.5681 10406.7065 6846.5497 92.8920 -81911.9416 856.7679 0.0000 0.0000 24565.0531 -37264.4042 312.1759 -61829.4573 -37085.2829 309.5482 249.4687 279.8223 348479.8153 24.0918 23.4922 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 527.453 -67.4574 -31.1218 -67.4574 284.465 489.853 -31.1218 489.853 274.111 GPRESSURE: 49485000 449.551 -145.982 64.2746 -10.3758 343.731 466.97 -71.6448 317.087 367.992 PRESSAVG: 49485000 21.0335 4.17396 -86.5553 4.17396 15.028 12.431 -86.5553 12.431 -8.04143 GPRESSAVG: 49485000 21.1902 2.76534 -84.8704 4.08987 15.5419 12.7369 -87.6971 13.1663 -8.2039 TIMING: 49485000 CPU: 104717, 0.00981276/step Wall: 104717, 0.00981277/step, 1.40377 hours remaining, 3958.523438 MB of memory 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 1920.7757 10331.9225 6840.6637 92.6278 -81470.7431 751.5763 0.0000 0.0000 24426.5619 -37106.6151 310.4159 -61533.1770 -36923.8042 309.8479 362.0094 387.0914 349671.8567 9.3400 9.5094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49485000 PRESSURE: 49485500 67.8246 -16.5825 -283.479 -16.5825 -238.405 61.8268 -283.479 61.8268 217.975 GPRESSURE: 49485500 95.5849 248.165 -280.726 -49.5384 -175.731 -109.384 -195.43 84.8113 171.571 PRESSAVG: 49485500 98.8643 -39.541 -30.3218 -39.541 -53.4948 50.7698 -30.3218 50.7698 -10.2155 GPRESSAVG: 49485500 96.9595 -39.7226 -33.6944 -38.8882 -54.6255 51.4916 -31.2597 50.6503 -9.03849 TIMING: 49485500 CPU: 104722, 0.0097182/step Wall: 104722, 0.0097182/step, 1.38889 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49485500 1922.2036 10287.9661 6878.7685 95.2886 -81460.9519 623.3188 0.0000 0.0000 24346.7114 -37306.6949 309.4012 -61653.4063 -37133.0899 309.2553 15.7981 30.4750 349377.5548 11.7180 11.0985 LDB: ============= START OF LOAD BALANCING ============== 104726 LDB: ============== END OF LOAD BALANCING =============== 104726 LDB: =============== DONE WITH MIGRATION ================ 104726 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104726 LDB: Largest compute 98 load 0.042623 is 12.8% of average load 0.331861 LDB: Average compute 0.012556 is 3.8% of average load 0.331861 LDB: TIME 104726 LOAD: AVG 0.331861 MAX 0.35614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104726 LOAD: AVG 0.331861 MAX 0.35614 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104726 LOAD: AVG 0.331861 MAX 0.349872 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104726 LDB: =============== DONE WITH MIGRATION ================ 104726 Info: useSync: 1 useProxySync: 0 PRESSURE: 49486000 -392.34 26.821 -481.785 26.821 -240.593 -169.716 -481.785 -169.716 -127.924 GPRESSURE: 49486000 -489.92 92.8257 -378.746 146.975 -107.44 -296.009 -351.789 -219.567 -133.261 PRESSAVG: 49486000 24.5193 -4.26247 63.3144 -4.26247 7.08743 40.7735 63.3144 40.7735 8.22735 GPRESSAVG: 49486000 23.6193 -6.00658 63.7988 -4.31425 7.96965 39.6177 64.7892 39.4545 6.02789 TIMING: 49486000 CPU: 104727, 0.00975111/step Wall: 104727, 0.00975112/step, 1.39224 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49486000 1885.1597 10426.7748 6884.6817 93.2074 -81500.2686 541.2966 0.0000 0.0000 24449.3442 -37219.8042 310.7054 -61669.1484 -37027.9069 309.3219 -253.6186 -243.5404 349804.6189 13.2780 12.5390 PRESSURE: 49486500 267.619 -19.2691 131.651 -19.2691 16.8655 -55.1069 131.651 -55.1069 433.992 GPRESSURE: 49486500 191.556 154.167 133.276 217.613 49.1646 -47.0714 174.373 -86.4417 492.857 PRESSAVG: 49486500 60.2251 -34.7905 93.7828 -34.7905 -71.0116 -21.212 93.7828 -21.212 -2.42219 GPRESSAVG: 49486500 61.1889 -32.8574 92.3789 -34.8923 -70.2588 -18.5347 92.215 -24.1813 -1.36443 TIMING: 49486500 CPU: 104731, 0.00977809/step Wall: 104731, 0.00977809/step, 1.39474 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49486500 1892.6022 10366.5804 6837.6271 95.7245 -81252.1537 541.6141 0.0000 0.0000 24344.0333 -37173.9722 309.3671 -61518.0054 -36998.8548 309.2964 239.4922 244.5258 350456.2305 -4.4029 -3.4781 PRESSURE: 49487000 -211.338 37.7796 -48.4193 37.7796 87.5753 176.516 -48.4193 176.516 -118.945 GPRESSURE: 49487000 -43.3052 132.84 2.07751 121.806 94.5939 38.3836 128.994 198.758 -184.793 PRESSAVG: 49487000 28.7288 -21.8162 -21.2839 -21.8162 9.11803 0.951208 -21.2839 0.951208 -22.2918 GPRESSAVG: 49487000 29.188 -22.1311 -21.2231 -21.3315 8.59386 0.690409 -19.5804 3.5185 -22.1435 TIMING: 49487000 CPU: 104736, 0.00979453/step Wall: 104736, 0.00979453/step, 1.39572 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49487000 1879.3695 10395.3499 6885.4690 88.9438 -81520.8121 603.8299 0.0000 0.0000 24343.6991 -37324.1508 309.3629 -61667.8500 -37142.0246 308.9401 -80.9024 -44.5014 349694.8518 5.1850 5.2128 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 98 load 0.043134 is 13.1% of average load 0.329625 LDB: Average compute 0.012457 is 3.8% of average load 0.329625 LDB: TIME 104742 LOAD: AVG 0.329625 MAX 0.361201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104742 LOAD: AVG 0.329625 MAX 0.361201 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104742 LOAD: AVG 0.329625 MAX 0.348228 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104742 LDB: =============== DONE WITH MIGRATION ================ 104742 Info: useSync: 1 useProxySync: 0 PRESSURE: 49487500 -135.445 -121.571 76.7753 -121.571 154.093 64.6928 76.7753 64.6928 328.416 GPRESSURE: 49487500 -88.6206 -180.273 186.159 -106.831 211.408 9.65951 143.898 97.1428 336.598 PRESSAVG: 49487500 2.65239 -43.5799 -26.7869 -43.5799 -12.2537 -14.9891 -26.7869 -14.9891 -15.8956 GPRESSAVG: 49487500 3.04615 -43.4367 -25.5432 -44.1122 -13.4161 -16.5678 -27.5746 -16.03 -13.9991 TIMING: 49487500 CPU: 104741, 0.00978486/step Wall: 104741, 0.00978486/step, 1.39298 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49487500 1942.9977 10390.9332 6900.6362 86.7553 -81405.8874 636.5173 0.0000 0.0000 24269.9070 -37178.1408 308.4251 -61448.0477 -37015.9987 310.0950 115.6880 153.1283 349052.0694 -8.4990 -8.1230 PRESSURE: 49488000 -391.489 139.679 252.946 139.679 -141.476 -347.637 252.946 -347.637 -304.424 GPRESSURE: 49488000 -326.773 31.5613 300.996 241.268 -183.223 -167.728 48.8195 -314.143 -250.689 PRESSAVG: 49488000 -26.9903 -15.4827 9.59678 -15.4827 81.7334 -24.7235 9.59678 -24.7235 8.29571 GPRESSAVG: 49488000 -26.86 -18.7364 9.16633 -12.193 81.6921 -24.7071 11.1418 -23.3995 7.85938 TIMING: 49488000 CPU: 104746, 0.00970352/step Wall: 104746, 0.00970352/step, 1.38006 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49488000 1951.4110 10447.4202 6864.5922 97.3357 -81255.4087 506.2065 0.0000 0.0000 24502.1374 -36886.3056 311.3764 -61388.4430 -36715.3677 309.9379 -279.1299 -253.5614 350246.7390 21.0129 20.8972 PRESSURE: 49488500 208.433 18.4383 55.4514 18.4383 1020.03 286.983 55.4514 286.983 369.83 GPRESSURE: 49488500 359.273 145.062 32.8037 -99.0571 921.252 303.903 -10.2562 191.608 403.449 PRESSAVG: 49488500 -33.5855 32.464 21.0037 32.464 21.3601 -57.1249 21.0037 -57.1249 3.80813 GPRESSAVG: 49488500 -31.3616 32.7701 18.2468 29.7131 20.0497 -57.2033 20.5691 -57.3893 4.52043 TIMING: 49488500 CPU: 104751, 0.00978462/step Wall: 104751, 0.00978462/step, 1.39023 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49488500 1869.6522 10378.9783 6812.7029 97.0136 -81490.4479 919.5169 0.0000 0.0000 24394.2614 -37018.3226 310.0054 -61412.5840 -36838.5991 311.0836 532.7651 561.3248 350915.1958 -2.8058 -2.2638 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 ============== 104758 LDB: Largest compute 2503 load 0.045435 is 13.8% of average load 0.329541 LDB: Average compute 0.012461 is 3.8% of average load 0.329541 LDB: TIME 104758 LOAD: AVG 0.329541 MAX 0.356176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104758 LOAD: AVG 0.329541 MAX 0.356176 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104758 LOAD: AVG 0.329541 MAX 0.348831 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104758 LDB: =============== DONE WITH MIGRATION ================ 104758 Info: useSync: 1 useProxySync: 0 PRESSURE: 49489000 -118.988 166.87 -78.8104 166.87 -546.7 -37.0555 -78.8104 -37.0555 -134.377 GPRESSURE: 49489000 -102.088 8.76212 -134.345 56.5892 -556.537 6.84378 5.98966 208.557 -128.624 PRESSAVG: 49489000 -15.4909 19.0843 9.48605 19.0843 14.8145 -58.8342 9.48605 -58.8342 -21.9596 GPRESSAVG: 49489000 -17.1335 16.4819 10.4286 18.5288 16.2216 -58.5367 8.27494 -58.8983 -21.522 TIMING: 49489000 CPU: 104756, 0.00981914/step Wall: 104756, 0.00981914/step, 1.39377 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49489000 1923.7240 10387.2062 6834.9930 86.0417 -81170.5953 295.7995 0.0000 0.0000 24412.8247 -37230.0061 310.2414 -61642.8308 -37056.6216 311.3252 -266.6882 -262.4166 350173.3220 -7.5453 -7.4780 PRESSURE: 49489500 287.068 -120.311 -499.42 -120.311 -133.234 318.655 -499.42 318.655 -343.856 GPRESSURE: 49489500 130.029 -166.561 -563.92 -149.219 -26.6175 241.337 -481.199 247.91 -302.302 PRESSAVG: 49489500 2.93369 -23.6579 20.4722 -23.6579 3.64314 41.5496 20.4722 41.5496 -2.07835 GPRESSAVG: 49489500 4.83345 -22.9725 21.7674 -23.5816 3.13734 38.6717 18.9277 42.7236 -1.13978 TIMING: 49489500 CPU: 104761, 0.00972455/step Wall: 104761, 0.00972456/step, 1.379 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49489500 1921.0888 10459.8594 6851.3022 87.8578 -81231.6681 589.3861 0.0000 0.0000 24286.3929 -37035.7809 308.6346 -61322.1738 -36863.5109 309.2866 -63.3405 -66.2967 349942.2385 1.4995 2.2770 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 345.694 64.3018 326.942 64.3018 -148.864 2.92884 326.942 2.92884 269.085 GPRESSURE: 49490000 260.906 -49.8795 382.72 -207.566 -3.01622 121.673 273.605 -65.1809 232.206 PRESSAVG: 49490000 -2.65978 19.3291 -21.3529 19.3291 -96.3711 -47.7248 -21.3529 -47.7248 -5.55641 GPRESSAVG: 49490000 -2.56882 18.8005 -21.9562 18.8069 -95.8907 -47.6267 -21.8902 -46.7382 -6.82368 TIMING: 49490000 CPU: 104766, 0.00975626/step Wall: 104766, 0.00975626/step, 1.38214 hours remaining, 3958.523438 MB of memory 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 1917.5538 10413.7659 6873.9744 78.7741 -81366.5457 650.5490 0.0000 0.0000 24466.5576 -36965.3709 310.9242 -61431.9285 -36782.5005 310.1117 155.3049 163.3650 349994.5265 -34.8624 -35.0944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49490000 PRESSURE: 49490500 189.42 -171.086 -43.0023 -171.086 168.61 -46.1419 -43.0023 -46.1419 216.397 GPRESSURE: 49490500 296.747 15.108 -116.211 -178.478 205.555 44.8953 142.126 36.0607 99.0304 PRESSAVG: 49490500 1.48575 -66.6594 16.2737 -66.6594 -3.8076 2.25676 16.2737 2.25676 20.429 GPRESSAVG: 49490500 2.99802 -65.1417 15.2287 -64.4786 -2.71809 2.75969 17.0962 1.09912 18.77 TIMING: 49490500 CPU: 104771, 0.00978041/step Wall: 104771, 0.00978041/step, 1.3842 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49490500 1894.6942 10399.4995 6851.9190 92.4055 -81525.8197 754.2415 0.0000 0.0000 24180.3957 -37352.6642 307.2876 -61533.0599 -37170.4856 309.1084 191.4756 200.4441 349871.0089 6.0357 6.3500 LDB: ============= START OF LOAD BALANCING ============== 104773 LDB: ============== END OF LOAD BALANCING =============== 104773 LDB: =============== DONE WITH MIGRATION ================ 104773 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104773 LDB: Largest compute 2547 load 0.045219 is 13.7% of average load 0.330109 LDB: Average compute 0.012447 is 3.8% of average load 0.330109 LDB: TIME 104773 LOAD: AVG 0.330109 MAX 0.370461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104773 LOAD: AVG 0.330109 MAX 0.370461 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104773 LOAD: AVG 0.330109 MAX 0.349421 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104773 LDB: =============== DONE WITH MIGRATION ================ 104773 Info: useSync: 1 useProxySync: 0 PRESSURE: 49491000 -246.126 157.456 -128.451 157.456 -246.573 244.088 -128.451 244.088 -314.908 GPRESSURE: 49491000 -183.11 55.7401 -278.327 54.3789 -230.779 213.974 -39.9857 41.2367 -359.056 PRESSAVG: 49491000 47.4899 -40.5341 -11.1337 -40.5341 -104.875 16.5369 -11.1337 16.5369 -19.3113 GPRESSAVG: 49491000 48.1714 -40.2378 -10.5349 -43.4441 -102.62 17.8872 -11.4043 15.2831 -19.0694 TIMING: 49491000 CPU: 104775, 0.00978733/step Wall: 104775, 0.00978733/step, 1.38382 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49491000 1878.5446 10329.7008 6848.0798 93.5317 -81493.3048 488.3047 0.0000 0.0000 24405.0094 -37450.1338 310.1420 -61855.1432 -37266.4775 309.4852 -269.2022 -257.6483 348634.4071 -25.5653 -24.5059 PRESSURE: 49491500 426.547 110.041 6.1971 110.041 -203.463 -17.9234 6.1971 -17.9234 758.703 GPRESSURE: 49491500 466.728 208.428 -32.5851 26.0356 -13.7423 151.079 -76.5506 -112.348 590.597 PRESSAVG: 49491500 -48.4243 -20.7889 -4.48179 -20.7889 -8.86072 8.2961 -4.48179 8.2961 6.28624 GPRESSAVG: 49491500 -46.5961 -20.9691 -6.08312 -19.1665 -10.1321 8.59332 -6.12088 8.98419 5.36169 TIMING: 49491500 CPU: 104780, 0.00973551/step Wall: 104780, 0.00973551/step, 1.37514 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49491500 1865.3800 10367.2702 6844.5575 96.4384 -81492.6855 795.6427 0.0000 0.0000 24489.2662 -37034.1305 311.2128 -61523.3967 -36850.7761 309.3806 327.2623 347.8610 349126.7480 -16.9996 -17.1222 PRESSURE: 49492000 45.6882 -96.6194 -45.5346 -96.6194 226.515 126.498 -45.5346 126.498 -92.7101 GPRESSURE: 49492000 45.7396 71.6071 -126.464 -80.9235 140.814 72.9522 -63.8512 -85.9516 35.6693 PRESSAVG: 49492000 1.14792 21.4231 -24.3326 21.4231 2.4845 -8.14019 -24.3326 -8.14019 -31.1748 GPRESSAVG: 49492000 0.309775 22.0215 -23.3315 22.2966 2.26145 -8.42077 -23.378 -9.23519 -29.5281 TIMING: 49492000 CPU: 104785, 0.00977607/step Wall: 104785, 0.00977607/step, 1.37951 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49492000 1911.1119 10439.0378 6846.9307 96.7143 -81294.4977 596.5960 0.0000 0.0000 24480.0167 -36924.0903 311.0952 -61404.1070 -36752.4481 311.2954 59.8310 74.0744 350568.5110 -9.1808 -8.9856 LDB: ============= START OF LOAD BALANCING ============== 104788 LDB: ============== END OF LOAD BALANCING =============== 104788 LDB: =============== DONE WITH MIGRATION ================ 104788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104789 LDB: Largest compute 2527 load 0.041949 is 12.7% of average load 0.330005 LDB: Average compute 0.012459 is 3.8% of average load 0.330005 LDB: TIME 104789 LOAD: AVG 0.330005 MAX 0.372261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104789 LOAD: AVG 0.330005 MAX 0.372261 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104789 LOAD: AVG 0.330005 MAX 0.34938 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104789 LDB: =============== DONE WITH MIGRATION ================ 104789 Info: useSync: 1 useProxySync: 0 PRESSURE: 49492500 3.65967 -183.97 229.61 -183.97 -117.53 -16.3796 229.61 -16.3796 -128.476 GPRESSURE: 49492500 -56.66 -25.9813 151.84 -61.6051 -49.9659 139.892 54.2007 82.7396 -97.6218 PRESSAVG: 49492500 -40.8194 49.8198 -13.2491 49.8198 29.5856 32.5583 -13.2491 32.5583 0.231426 GPRESSAVG: 49492500 -41.5003 50.6987 -13.7701 48.2364 28.0555 33.5704 -15.1203 30.8606 0.359394 TIMING: 49492500 CPU: 104790, 0.0097912/step Wall: 104790, 0.00979121/step, 1.38029 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49492500 1964.0649 10478.1616 6919.5785 83.6350 -81483.9864 628.2931 0.0000 0.0000 24326.0976 -37084.1558 309.1392 -61410.2533 -36904.8921 310.9081 -80.7823 -68.0826 350443.3569 -3.6675 -4.3618 PRESSURE: 49493000 -19.6622 60.0804 169.186 60.0804 -22.9858 -66.7559 169.186 -66.7559 296.052 GPRESSURE: 49493000 -80.0752 56.137 44.3372 255.055 36.8677 -68.7702 188.042 -175.25 395.987 PRESSAVG: 49493000 -9.97995 0.807081 10.4267 0.807081 6.14134 30.6966 10.4267 30.6966 13.3886 GPRESSAVG: 49493000 -9.42862 0.330349 8.99689 0.388053 7.39554 30.5385 10.6303 32.0577 14.2223 TIMING: 49493000 CPU: 104795, 0.00976468/step Wall: 104795, 0.00976468/step, 1.37519 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49493000 1898.0020 10477.1914 6890.8800 88.5343 -81595.1481 627.5631 0.0000 0.0000 24524.3451 -37088.6324 311.6586 -61612.9775 -36917.1300 309.4493 84.4680 117.5931 349174.9302 3.1833 4.0631 PRESSURE: 49493500 266.469 -67.1785 53.6488 -67.1785 -102.869 18.963 53.6488 18.963 -88.5132 GPRESSURE: 49493500 389.62 157.067 67.9112 -142.88 -141.512 49.2832 132.005 -196.462 -136.059 PRESSAVG: 49493500 -68.015 33.8072 -10.7887 33.8072 63.6457 -26.8003 -10.7887 -26.8003 -5.32263 GPRESSAVG: 49493500 -67.3153 34.8888 -10.9517 33.7765 64.0359 -28.4999 -10.1827 -25.9794 -6.04321 TIMING: 49493500 CPU: 104800, 0.00977167/step Wall: 104800, 0.00977167/step, 1.37482 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49493500 1967.7837 10406.3407 6811.9488 102.4456 -81222.8930 466.2834 0.0000 0.0000 24493.8787 -36974.2120 311.2714 -61468.0908 -36796.3414 310.5596 25.0292 37.3499 350129.3961 -3.2306 -3.1075 LDB: ============= START OF LOAD BALANCING ============== 104804 LDB: ============== END OF LOAD BALANCING =============== 104804 LDB: =============== DONE WITH MIGRATION ================ 104804 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104804 LDB: Largest compute 2547 load 0.042292 is 12.8% of average load 0.330492 LDB: Average compute 0.012497 is 3.8% of average load 0.330492 LDB: TIME 104804 LOAD: AVG 0.330492 MAX 0.366508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104804 LOAD: AVG 0.330492 MAX 0.366508 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104804 LOAD: AVG 0.330492 MAX 0.348955 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104804 LDB: =============== DONE WITH MIGRATION ================ 104804 Info: useSync: 1 useProxySync: 0 PRESSURE: 49494000 -213.61 6.91916 -96.1846 6.91916 -575.614 -251.43 -96.1846 -251.43 202.103 GPRESSURE: 49494000 -145.722 -93.4784 -91.6587 -203.811 -596.841 -115.447 -153.333 -107.955 285.161 PRESSAVG: 49494000 36.7217 -3.13587 8.22544 -3.13587 32.7485 -7.18521 8.22544 -7.18521 4.28075 GPRESSAVG: 49494000 35.3789 -6.05702 7.46311 -4.20483 32.8413 -6.12225 7.96758 -8.2007 4.96898 TIMING: 49494000 CPU: 104805, 0.00975715/step Wall: 104805, 0.00975715/step, 1.37142 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49494000 1917.7314 10474.9686 6780.3468 95.7422 -81035.1124 466.0968 0.0000 0.0000 24416.5916 -36883.6350 310.2892 -61300.2266 -36704.8660 311.0469 -195.7069 -152.4675 349900.0739 24.5837 24.3964 PRESSURE: 49494500 -35.763 -90.0334 -436.207 -90.0334 -176.08 -48.5542 -436.207 -48.5542 -6.16394 GPRESSURE: 49494500 41.7099 -142.065 -363.88 -47.2299 -36.1271 7.88949 -407.279 -34.1205 -139.697 PRESSAVG: 49494500 35.6296 -43.8473 38.3843 -43.8473 -1.46436 27.3502 38.3843 27.3502 -2.39689 GPRESSAVG: 49494500 36.2533 -43.7755 37.441 -46.4791 -0.32076 28.6468 38.4959 27.181 -2.4739 TIMING: 49494500 CPU: 104810, 0.00977391/step Wall: 104810, 0.00977391/step, 1.37242 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49494500 1933.2998 10361.7618 6860.8512 86.8350 -81009.8377 423.9803 0.0000 0.0000 24429.8963 -36913.2133 310.4583 -61343.1096 -36730.4899 311.2358 -72.6690 -44.7049 350265.3483 10.5894 11.1529 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 -554.372 77.2549 153.029 77.2549 -187.981 258.601 153.029 258.601 -350.12 GPRESSURE: 49495000 -453.767 113.068 204.278 -71.2616 -253.895 111.896 294.38 150.615 -279.271 PRESSAVG: 49495000 1.16925 -76.997 23.8241 -76.997 -9.54179 -4.02213 23.8241 -4.02213 -6.1624 GPRESSAVG: 49495000 1.78708 -76.2412 25.6622 -76.5703 -8.85061 -3.41578 25.7896 -6.49802 -5.96049 TIMING: 49495000 CPU: 104815, 0.00979509/step Wall: 104815, 0.00979509/step, 1.37403 hours remaining, 3958.523438 MB of memory 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 1894.3840 10468.1650 6819.7456 87.5484 -81470.1398 571.1329 0.0000 0.0000 24442.1030 -37187.0608 310.6134 -61629.1639 -37012.0962 310.3521 -364.1578 -328.9776 349399.2201 -4.8450 -4.3413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49495000 LDB: ============= START OF LOAD BALANCING ============== 104820 LDB: ============== END OF LOAD BALANCING =============== 104820 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 104820 LDB: ============= START OF LOAD BALANCING ============== 104820 LDB: Largest compute 100 load 0.045375 is 13.7% of average load 0.330315 LDB: Average compute 0.012470 is 3.8% of average load 0.330315 LDB: TIME 104820 LOAD: AVG 0.330315 MAX 0.350591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104820 LOAD: AVG 0.330315 MAX 0.350591 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104820 LOAD: AVG 0.330315 MAX 0.348872 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104820 LDB: =============== DONE WITH MIGRATION ================ 104820 Info: useSync: 1 useProxySync: 0 PRESSURE: 49495500 132.153 -96.2085 -339.282 -96.2085 92.4688 -394.342 -339.282 -394.342 175.392 GPRESSURE: 49495500 190.79 -164.492 -437.471 98.5305 194.8 -269.164 -196.411 -448.426 2.04681 PRESSAVG: 49495500 -5.1888 -36.3795 -4.73701 -36.3795 17.5647 20.4135 -4.73701 20.4135 15.6993 GPRESSAVG: 49495500 -6.43115 -38.1297 -7.51374 -35.5486 17.7121 20.2951 -2.87294 22.4638 16.0356 TIMING: 49495500 CPU: 104819, 0.00982741/step Wall: 104819, 0.00982741/step, 1.3772 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49495500 1843.9841 10288.0601 6813.3244 97.6562 -81660.7722 696.9651 0.0000 0.0000 24414.8577 -37505.9246 310.2672 -61920.7823 -37318.0831 309.1737 133.3379 129.2124 349997.0045 9.3584 9.1055 PRESSURE: 49496000 207.801 -281.991 2.83908 -281.991 -20.1419 -96.8846 2.83907 -96.8846 31.8924 GPRESSURE: 49496000 314.725 -205.383 9.03442 -428.486 -58.0324 40.7013 -6.49634 -123.684 1.19772 PRESSAVG: 49496000 -4.55889 -57.2644 -30.0146 -57.2644 19.9817 78.4895 -30.0146 78.4895 3.60716 GPRESSAVG: 49496000 -5.05125 -56.6474 -28.1973 -58.6976 18.8779 75.3291 -33.0277 80.6903 3.63295 TIMING: 49496000 CPU: 104824, 0.00981235/step Wall: 104824, 0.00981235/step, 1.37373 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49496000 1945.3790 10367.3624 6850.5542 107.0308 -81532.9982 707.8599 0.0000 0.0000 24357.7224 -37197.0895 309.5411 -61554.8119 -37030.6092 309.0902 73.1839 85.9634 349284.5561 6.3433 5.8199 PRESSURE: 49496500 479.153 -87.1712 389.631 -87.1712 53.7074 18.4245 389.631 18.4245 45.3723 GPRESSURE: 49496500 597.793 -109.62 321.928 -142.698 53.6225 -32.0527 244.089 178.727 -22.0535 PRESSAVG: 49496500 67.7704 -32.456 -39.8954 -32.456 -4.0661 25.488 -39.8954 25.488 0.448911 GPRESSAVG: 49496500 66.007 -30.6207 -40.8351 -34.3885 -3.54107 26.3079 -40.506 24.0175 -0.0916185 TIMING: 49496500 CPU: 104829, 0.00978247/step Wall: 104829, 0.00978247/step, 1.36819 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49496500 1963.3373 10565.5671 6830.3271 99.9303 -81747.0133 894.7735 0.0000 0.0000 24391.7646 -37001.3135 309.9737 -61393.0781 -36829.0031 310.7594 192.7442 209.7872 350336.0527 21.3844 20.7914 LDB: ============= START OF LOAD BALANCING ============== 104835 LDB: ============== END OF LOAD BALANCING =============== 104835 LDB: =============== DONE WITH MIGRATION ================ 104835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104836 LDB: Largest compute 2547 load 0.043046 is 13.1% of average load 0.329356 LDB: Average compute 0.012454 is 3.8% of average load 0.329356 LDB: TIME 104836 LOAD: AVG 0.329356 MAX 0.353885 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104836 LOAD: AVG 0.329356 MAX 0.353885 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104836 LOAD: AVG 0.329356 MAX 0.348778 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104836 LDB: =============== DONE WITH MIGRATION ================ 104836 Info: useSync: 1 useProxySync: 0 PRESSURE: 49497000 -529.686 167.569 -426.206 167.569 479.343 -30.8839 -426.206 -30.8839 72.6375 GPRESSURE: 49497000 -385.193 69.3985 -505.106 114.675 448.641 -34.5099 -237.261 -47.7012 70.7817 PRESSAVG: 49497000 -18.3046 -65.342 -66.6937 -65.342 22.4596 -37.4522 -66.6937 -37.4522 13.3351 GPRESSAVG: 49497000 -19.7401 -65.8805 -66.1117 -65.4947 19.7989 -37.5199 -67.0722 -37.578 12.7012 TIMING: 49497000 CPU: 104834, 0.00982544/step Wall: 104834, 0.00982544/step, 1.37283 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49497000 1917.9680 10542.5896 6845.3390 89.8456 -81430.9920 694.6662 0.0000 0.0000 24540.4351 -36800.1483 311.8630 -61340.5834 -36615.8943 311.2103 7.4317 44.7432 351450.9731 5.8301 4.2533 PRESSURE: 49497500 -346.277 -26.5582 210.408 -26.5582 -486.403 -305.269 210.408 -305.269 -557.775 GPRESSURE: 49497500 -397.236 -62.9775 179.515 75.837 -483.042 -167.265 176.852 -144.185 -448.629 PRESSAVG: 49497500 38.3027 -70.3461 -26.6683 -70.3461 -17.3946 46.5 -26.6683 46.5 -17.7617 GPRESSAVG: 49497500 36.0818 -69.3992 -27.5743 -70.1703 -16.7281 46.6148 -26.2358 46.6678 -16.8948 TIMING: 49497500 CPU: 104839, 0.00972002/step Wall: 104839, 0.00972002/step, 1.35675 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49497500 1924.9573 10310.8214 6863.6096 91.4683 -81144.8146 444.8089 0.0000 0.0000 24395.8093 -37113.3398 310.0251 -61509.1491 -36931.3477 310.2360 -463.4847 -442.9691 350929.9207 1.0488 0.8196 PRESSURE: 49498000 44.6768 80.8732 -231.116 80.8732 157.879 76.4376 -231.116 76.4376 -193.066 GPRESSURE: 49498000 58.7544 247.223 -141.953 173.969 115.742 43.9413 -239.148 44.1968 -152.006 PRESSAVG: 49498000 53.367 -34.9315 -19.1422 -34.9315 -46.9664 120.186 -19.1422 120.186 6.69582 GPRESSAVG: 49498000 54.7137 -36.3963 -19.6071 -34.8467 -47.5925 118.471 -19.4474 120.639 6.53101 TIMING: 49498000 CPU: 104844, 0.00975933/step Wall: 104844, 0.00975933/step, 1.36088 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49498000 1929.3952 10407.2483 6928.4607 102.6752 -81630.6330 534.6720 0.0000 0.0000 24451.8405 -37276.3411 310.7372 -61728.1815 -37104.1520 309.8702 3.1632 7.4967 349636.7296 4.3655 4.5507 PRESSURE: 49498500 -734.152 199.884 23.5403 199.884 -667.26 75.81 23.5403 75.81 -346.936 GPRESSURE: 49498500 -946.949 183.571 40.2502 118.638 -449.142 104.786 -145.186 68.3956 -361.536 PRESSAVG: 49498500 -10.7388 89.3876 17.3695 89.3876 21.4657 40.3309 17.3695 40.3309 -40.6826 GPRESSAVG: 49498500 -13.2849 91.5229 17.3394 86.1667 22.035 41.8279 16.5003 40.7647 -41.2148 TIMING: 49498500 CPU: 104849, 0.00974285/step Wall: 104849, 0.00974285/step, 1.35723 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49498500 1978.1711 10423.6432 6889.0147 88.4585 -81689.7805 502.5733 0.0000 0.0000 24106.4314 -37701.4883 306.3477 -61807.9197 -37537.8492 308.4616 -582.7823 -585.8752 350946.3906 -9.9853 -10.8216 LDB: ============= START OF LOAD BALANCING ============== 104851 LDB: ============== END OF LOAD BALANCING =============== 104851 LDB: =============== DONE WITH MIGRATION ================ 104851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104851 LDB: Largest compute 2548 load 0.047341 is 14.3% of average load 0.331351 LDB: Average compute 0.012476 is 3.8% of average load 0.331351 LDB: TIME 104851 LOAD: AVG 0.331351 MAX 0.353913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104851 LOAD: AVG 0.331351 MAX 0.353913 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104851 LOAD: AVG 0.331351 MAX 0.35091 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104851 LDB: =============== DONE WITH MIGRATION ================ 104851 Info: useSync: 1 useProxySync: 0 PRESSURE: 49499000 486.136 -27.408 -245.848 -27.408 -60.7439 487.963 -245.848 487.963 -133.422 GPRESSURE: 49499000 397.599 143.231 -265.587 -131.696 -32.31 294.442 -127.995 448.084 -51.6338 PRESSAVG: 49499000 11.6981 61.5339 -7.90125 61.5339 -14.0885 18.6374 -7.90125 18.6374 -4.19977 GPRESSAVG: 49499000 11.6021 61.2101 -7.78023 60.6056 -15.6537 18.7731 -10.0095 17.7409 -3.44677 TIMING: 49499000 CPU: 104854, 0.00972219/step Wall: 104854, 0.00972219/step, 1.353 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49499000 1881.0311 10503.3851 6855.3588 91.1503 -81994.5524 847.1340 0.0000 0.0000 24506.2414 -37310.2517 311.4285 -61816.4930 -37132.8217 308.1839 97.3233 104.5516 348888.0522 -2.1967 -2.4994 PRESSURE: 49499500 -528.581 53.5248 -49.918 53.5248 61.7772 168.481 -49.918 168.481 -145.505 GPRESSURE: 49499500 -384.28 38.1053 -6.94969 103.968 91.4214 144.265 -14.7808 130.161 -260.079 PRESSAVG: 49499500 71.0828 -19.9289 -32.2353 -19.9289 -15.0877 64.2552 -32.2353 64.2552 8.07208 GPRESSAVG: 49499500 69.0218 -20.6655 -32.7014 -19.3556 -15.5571 64.9551 -31.4106 62.5492 8.81891 TIMING: 49499500 CPU: 104859, 0.00977312/step Wall: 104859, 0.00977312/step, 1.35874 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49499500 1868.6697 10504.9353 6893.9612 86.1361 -81433.6450 507.8929 0.0000 0.0000 24285.0334 -37287.0164 308.6174 -61572.0497 -37101.7189 309.1502 -204.1031 -184.3124 352203.1582 21.3557 20.7612 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 335.874 -277.925 -114.994 -277.925 -94.6848 42.0668 -114.994 42.0668 59.9313 GPRESSURE: 49500000 434.905 -209.282 -143.02 -215.811 51.7066 -40.4719 -158.761 119.603 -123.96 PRESSAVG: 49500000 3.55636 26.1225 -67.4745 26.1225 -9.01542 56.9806 -67.4745 56.9806 -21.0086 GPRESSAVG: 49500000 3.79979 25.411 -67.3622 26.9906 -9.3005 54.9545 -68.1429 59.1207 -22.1589 TIMING: 49500000 CPU: 104863, 0.0098415/step Wall: 104863, 0.0098415/step, 1.36688 hours remaining, 3958.523438 MB of memory 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 1903.5932 10335.1362 6887.7743 87.3754 -81637.8394 778.1540 0.0000 0.0000 24485.5300 -37160.2763 311.1653 -61645.8062 -36975.6735 309.7999 100.3735 120.8837 350352.8175 -8.8225 -9.2199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500000 LDB: ============= START OF LOAD BALANCING ============== 104867 LDB: ============== END OF LOAD BALANCING =============== 104867 LDB: =============== DONE WITH MIGRATION ================ 104867 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104867 LDB: Largest compute 2547 load 0.044003 is 13.4% of average load 0.329363 LDB: Average compute 0.012462 is 3.8% of average load 0.329363 LDB: TIME 104867 LOAD: AVG 0.329363 MAX 0.354076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104867 LOAD: AVG 0.329363 MAX 0.354076 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104867 LOAD: AVG 0.329363 MAX 0.34868 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104867 LDB: =============== DONE WITH MIGRATION ================ 104867 Info: useSync: 1 useProxySync: 0 PRESSURE: 49500500 -317.013 0.676512 -142.203 0.676512 -516.8 145.436 -142.203 145.436 326.793 GPRESSURE: 49500500 -318.883 -25.7552 -260.655 -34.8832 -423.423 22.8964 -211.717 46.0943 302 PRESSAVG: 49500500 -71.3892 -18.6703 -15.1554 -18.6703 26.8759 41.6693 -15.1554 41.6693 12.1668 GPRESSAVG: 49500500 -72.7477 -15.6517 -15.2441 -18.1967 25.5139 42.0944 -15.0814 41.9714 12.3469 TIMING: 49500500 CPU: 104868, 0.00983089/step Wall: 104868, 0.00983089/step, 1.36404 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49500500 1901.9617 10350.9702 6861.7277 90.7930 -81542.2578 608.5904 0.0000 0.0000 24391.3541 -37336.8608 309.9685 -61728.2148 -37163.0017 310.2854 -169.0066 -146.7688 349937.4126 -10.7822 -11.6290 PRESSURE: 49501000 -208.424 93.9391 136.998 93.9391 92.2243 213.067 136.998 213.067 -203.428 GPRESSURE: 49501000 -227.474 -84.5432 130.003 100.566 62.0727 86.9516 117.579 152.489 -69.9358 PRESSAVG: 49501000 -69.5298 -16.4838 -22.0686 -16.4838 33.8201 21.6021 -22.0686 21.6021 14.8266 GPRESSAVG: 49501000 -70.1503 -17.7602 -22.3727 -15.581 34.1389 21.4807 -20.453 18.0956 15.9284 TIMING: 49501000 CPU: 104873, 0.00979726/step Wall: 104873, 0.00979726/step, 1.35801 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49501000 1924.2189 10455.7794 6886.8165 86.5323 -81481.6987 523.0077 0.0000 0.0000 24443.1003 -37162.2436 310.6261 -61605.3439 -36980.0296 309.0809 -106.5425 -78.4458 349652.2499 -6.9610 -6.6943 PRESSURE: 49501500 -221.837 -110.312 16.0302 -110.312 -190.339 -40.5161 16.0302 -40.5161 398.951 GPRESSURE: 49501500 -224.891 -214.049 -58.5358 -167.5 -171.827 -131.118 2.31422 35.8797 434.815 PRESSAVG: 49501500 -7.85914 71.4834 -5.87184 71.4834 -12.2824 25.9515 -5.87184 25.9515 -6.87574 GPRESSAVG: 49501500 -7.04258 73.8028 -5.37964 73.11 -12.4248 25.6842 -6.48418 25.0222 -6.64796 TIMING: 49501500 CPU: 104878, 0.00986724/step Wall: 104878, 0.00986724/step, 1.36634 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49501500 1856.0403 10441.8284 6859.5523 79.6000 -81326.5625 591.1869 0.0000 0.0000 24376.1148 -37122.2398 309.7748 -61498.3545 -36945.3870 310.4131 -4.4083 12.6990 350085.8959 -9.0058 -8.7051 LDB: ============= START OF LOAD BALANCING ============== 104882 LDB: ============== END OF LOAD BALANCING =============== 104882 LDB: =============== DONE WITH MIGRATION ================ 104882 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104883 LDB: Largest compute 2527 load 0.045141 is 13.7% of average load 0.329401 LDB: Average compute 0.012461 is 3.8% of average load 0.329401 LDB: TIME 104883 LOAD: AVG 0.329401 MAX 0.355412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104883 LOAD: AVG 0.329401 MAX 0.355412 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104883 LOAD: AVG 0.329401 MAX 0.348409 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104883 LDB: =============== DONE WITH MIGRATION ================ 104883 Info: useSync: 1 useProxySync: 0 PRESSURE: 49502000 -66.3677 -26.9222 112.617 -26.9222 -133.102 -199.879 112.617 -199.879 -476.629 GPRESSURE: 49502000 -101.899 0.913017 108.491 28.1665 -81.6809 -97.3059 64.9884 -330.889 -411.496 PRESSAVG: 49502000 -12.4043 35.5822 -56.3201 35.5822 42.8551 -13.1553 -56.3201 -13.1553 -6.63734 GPRESSAVG: 49502000 -13.8646 32.2382 -59.098 35.9695 42.7856 -11.8811 -55.5566 -13.186 -5.71236 TIMING: 49502000 CPU: 104883, 0.00983212/step Wall: 104883, 0.00983212/step, 1.36011 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49502000 1874.3910 10276.9978 6877.9624 95.1916 -81341.8277 656.8923 0.0000 0.0000 24332.5212 -37227.8714 309.2208 -61560.3925 -37050.0748 309.7719 -225.3661 -198.3585 350694.8639 7.9378 7.7362 PRESSURE: 49502500 -276.383 -237.489 207.921 -237.489 378.427 9.44306 207.921 9.44306 -35.223 GPRESSURE: 49502500 -71.4931 -15.6313 215.686 -119.378 248.816 102.983 266.582 4.2331 61.6961 PRESSAVG: 49502500 19.8674 19.9293 -4.32195 19.9293 -14.1979 60.7571 -4.32195 60.7571 1.78645 GPRESSAVG: 49502500 19.9171 18.596 -3.04308 18.674 -14.4054 63.1003 -5.47925 61.274 1.13416 TIMING: 49502500 CPU: 104888, 0.00981121/step Wall: 104888, 0.00981121/step, 1.35586 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49502500 1889.8697 10363.7446 6877.1881 96.5842 -81670.6354 762.8155 0.0000 0.0000 24342.5475 -37337.8858 309.3483 -61680.4333 -37171.2627 308.0971 22.2736 79.6731 350502.3012 2.4853 2.2153 PRESSURE: 49503000 574.788 -212.259 -183.66 -212.259 -12.5027 143.663 -183.66 143.663 268.1 GPRESSURE: 49503000 678.042 -188.318 -77.1779 -230.023 -0.398299 89.7326 -233.296 84.9292 229.73 PRESSAVG: 49503000 22.4421 -21.0325 -47.3985 -21.0325 5.07098 -15.0513 -47.3985 -15.0513 -20.7341 GPRESSAVG: 49503000 22.9705 -21.6418 -48.1693 -21.6023 6.85022 -14.8033 -46.3936 -15.8017 -21.2472 TIMING: 49503000 CPU: 104893, 0.00982134/step Wall: 104893, 0.00982134/step, 1.35589 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49503000 1892.9922 10419.2277 6878.9471 82.0142 -81242.8251 493.4863 0.0000 0.0000 24207.2317 -37268.9260 307.6287 -61476.1577 -37097.3169 308.8230 276.7950 302.4580 349622.5454 2.2596 2.8578 LDB: ============= START OF LOAD BALANCING ============== 104898 LDB: ============== END OF LOAD BALANCING =============== 104898 LDB: =============== DONE WITH MIGRATION ================ 104898 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104898 LDB: Largest compute 2527 load 0.046656 is 14.1% of average load 0.329934 LDB: Average compute 0.012431 is 3.8% of average load 0.329934 LDB: TIME 104898 LOAD: AVG 0.329934 MAX 0.351157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104898 LOAD: AVG 0.329934 MAX 0.351157 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104898 LOAD: AVG 0.329934 MAX 0.349557 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104898 LDB: =============== DONE WITH MIGRATION ================ 104898 Info: useSync: 1 useProxySync: 0 PRESSURE: 49503500 44.0455 -264.088 170.3 -264.088 -222.53 155.775 170.3 155.775 224.317 GPRESSURE: 49503500 180.051 -141.339 70.7435 -319.083 -360.693 26.409 248.262 259.126 239.762 PRESSAVG: 49503500 -28.1622 -21.8426 -33.6795 -21.8426 9.86877 -10.8004 -33.6795 -10.8004 -4.59571 GPRESSAVG: 49503500 -28.7045 -19.5563 -33.5842 -21.8502 10.0429 -11.3503 -32.3655 -10.8071 -6.43469 TIMING: 49503500 CPU: 104898, 0.00978317/step Wall: 104898, 0.00978317/step, 1.34926 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49503500 1898.1371 10346.3310 6857.7739 98.5174 -81682.5139 752.5897 0.0000 0.0000 24346.2997 -37382.8651 309.3959 -61729.1649 -37208.5508 308.9013 15.2773 19.7066 350561.3371 -7.6297 -8.3654 PRESSURE: 49504000 -536.998 -206.572 -158.155 -206.572 61.1137 267.725 -158.155 267.725 -685.732 GPRESSURE: 49504000 -457.453 -39.2769 -185.29 -30.3617 21.1799 357.463 -150.621 110.952 -616.314 PRESSAVG: 49504000 11.4501 22.4799 -1.8064 22.4799 13.6088 -31.411 -1.8064 -31.411 -4.34793 GPRESSAVG: 49504000 11.6984 22.4707 -1.3433 23.7933 15.2658 -30.8941 -2.12338 -34.0341 -4.29896 TIMING: 49504000 CPU: 104903, 0.00978776/step Wall: 104903, 0.00978776/step, 1.34854 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49504000 1883.8226 10405.3736 6847.2376 87.7336 -81004.1256 263.7899 0.0000 0.0000 24501.7457 -37014.4226 311.3714 -61516.1683 -36835.2025 309.8288 -387.2051 -350.8624 350960.4339 6.9037 7.5551 PRESSURE: 49504500 368.472 23.1621 514.994 23.1621 3.22985 -22.9633 514.994 -22.9633 350.782 GPRESSURE: 49504500 167.915 40.4729 346.752 1.2608 98.561 -97.6504 345.497 3.1091 466.728 PRESSAVG: 49504500 -10.9468 -1.42575 30.4774 -1.42575 -51.0995 26.7094 30.4774 26.7094 -9.34126 GPRESSAVG: 49504500 -11.5498 -1.08742 33.1403 -1.44486 -50.8961 26.3633 31.3806 27.1868 -9.8222 TIMING: 49504500 CPU: 104908, 0.00980698/step Wall: 104908, 0.00980698/step, 1.34982 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49504500 1869.6514 10603.4016 6883.0151 95.7712 -81504.4236 662.2199 0.0000 0.0000 24650.8421 -36739.5223 313.2661 -61390.3644 -36562.4635 311.9991 240.8277 244.4014 350235.0350 -23.7959 -24.0894 LDB: ============= START OF LOAD BALANCING ============== 104914 LDB: ============== END OF LOAD BALANCING =============== 104914 LDB: =============== DONE WITH MIGRATION ================ 104914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104914 LDB: Largest compute 98 load 0.043247 is 13.1% of average load 0.329303 LDB: Average compute 0.012416 is 3.8% of average load 0.329303 LDB: TIME 104914 LOAD: AVG 0.329303 MAX 0.363506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104914 LOAD: AVG 0.329303 MAX 0.363506 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104914 LOAD: AVG 0.329303 MAX 0.34851 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104914 LDB: =============== DONE WITH MIGRATION ================ 104914 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 -354.294 -161.56 14.7241 -161.56 113.804 -126.027 14.7241 -126.027 -483.907 GPRESSURE: 49505000 -493.468 -202.582 59.0228 -70.0836 153.722 -193.93 32.6944 -138.814 -297.978 PRESSAVG: 49505000 -15.8754 61.8722 74.3427 61.8722 -3.24981 -37.7433 74.3427 -37.7433 -41.1209 GPRESSAVG: 49505000 -16.5312 59.4366 73.169 62.156 -4.92499 -36.3456 73.1223 -39.5108 -40.9596 TIMING: 49505000 CPU: 104913, 0.0098559/step Wall: 104913, 0.0098559/step, 1.35519 hours remaining, 3958.523438 MB of memory 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 1872.2368 10384.3227 6855.4393 89.4253 -81243.7841 522.4362 0.0000 0.0000 24543.5101 -36976.4136 311.9021 -61519.9237 -36793.5145 311.5773 -241.4656 -212.5743 351708.0611 -20.0820 -20.8053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49505000 PRESSURE: 49505500 -43.622 -413.053 406.478 -413.053 -311.602 39.6126 406.478 39.6126 149.745 GPRESSURE: 49505500 -23.3266 -550.672 543.277 -470.707 -112.806 48.8892 260.406 -91.8987 -33.0466 PRESSAVG: 49505500 -0.0959699 3.97034 -46.3239 3.97034 27.7035 -28.1154 -46.3239 -28.1154 -3.28894 GPRESSAVG: 49505500 -1.74906 2.47157 -45.1301 4.67963 28.2914 -29.3415 -46.8928 -27.5639 -2.6258 TIMING: 49505500 CPU: 104917, 0.00979813/step Wall: 104917, 0.00979813/step, 1.34588 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49505500 1925.4666 10532.0739 6840.3377 84.9026 -81537.3638 585.0411 0.0000 0.0000 24442.2614 -37127.2807 310.6154 -61569.5420 -36947.0349 310.2146 -68.4930 -56.3929 349301.8078 8.1062 7.9722 PRESSURE: 49506000 764.947 246.61 -155.007 246.61 46.4192 -232.746 -155.007 -232.746 -30.561 GPRESSURE: 49506000 803.793 134.764 -68.9037 -44.9192 145.335 -185.898 -143.822 -190.581 -143.583 PRESSAVG: 49506000 74.1018 23.8433 29.8665 23.8433 -64.1288 -29.6665 29.8665 -29.6665 37.3062 GPRESSAVG: 49506000 76.7146 25.3106 29.7156 23.5671 -64.4869 -30.637 28.6285 -30.1918 36.866 TIMING: 49506000 CPU: 104922, 0.00979978/step Wall: 104922, 0.00979978/step, 1.34475 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49506000 1881.5763 10397.0609 6916.4426 81.6163 -81574.9183 706.4422 0.0000 0.0000 24483.3660 -37108.4139 311.1378 -61591.7799 -36926.0702 310.6337 260.2683 268.5149 348795.4968 15.7598 16.3646 PRESSURE: 49506500 373.288 164.276 94.1557 164.276 539.512 -186.719 94.1557 -186.719 -310.565 GPRESSURE: 49506500 407.7 175.151 107.082 265.537 538.654 -70.4689 0.30239 -48.2428 -287.158 PRESSAVG: 49506500 54.9471 19.2124 -2.19684 19.2124 9.54759 -2.57092 -2.19684 -2.57092 -2.49452 GPRESSAVG: 49506500 54.5675 19.8187 -3.51867 20.41 8.58705 -1.90657 -0.956879 -3.58505 -2.01912 TIMING: 49506500 CPU: 104927, 0.00982501/step Wall: 104927, 0.00982501/step, 1.34684 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49506500 1864.7480 10435.4484 6906.6247 85.8165 -81746.5194 568.4774 0.0000 0.0000 24522.2753 -37363.1291 311.6323 -61885.4044 -37181.1520 309.5371 200.7451 219.7318 349107.0549 20.6667 20.3785 LDB: ============= START OF LOAD BALANCING ============== 104929 LDB: ============== END OF LOAD BALANCING =============== 104929 LDB: =============== DONE WITH MIGRATION ================ 104929 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104930 LDB: Largest compute 2527 load 0.045639 is 13.8% of average load 0.330065 LDB: Average compute 0.012481 is 3.8% of average load 0.330065 LDB: TIME 104930 LOAD: AVG 0.330065 MAX 0.364494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104930 LOAD: AVG 0.330065 MAX 0.364494 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104930 LOAD: AVG 0.330065 MAX 0.349519 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104930 LDB: =============== DONE WITH MIGRATION ================ 104930 Info: useSync: 1 useProxySync: 0 PRESSURE: 49507000 19.298 259.529 -425.616 259.529 213.651 248.854 -425.616 248.854 253.583 GPRESSURE: 49507000 -33.6942 270.945 -475.702 -20.1962 222.876 202.638 -485.43 128.775 364.826 PRESSAVG: 49507000 0.809581 14.6444 4.33209 14.6444 40.7935 43.8576 4.33209 43.8576 -11.133 GPRESSAVG: 49507000 0.465837 15.8241 5.36427 14.1937 43.6868 43.0312 2.63048 44.7043 -11.3075 TIMING: 49507000 CPU: 104932, 0.00991911/step Wall: 104932, 0.00991911/step, 1.35837 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49507000 1883.0886 10365.4811 6855.6716 92.9901 -81620.5995 723.4578 0.0000 0.0000 24316.8752 -37383.0352 309.0220 -61699.9104 -37202.8744 309.5910 162.1772 184.6695 348251.6073 10.1567 10.9484 PRESSURE: 49507500 215.844 71.9329 146.648 71.9329 130.894 39.1239 146.648 39.1239 26.3233 GPRESSURE: 49507500 88.0091 -26.2622 155.618 163.071 194.163 -108.688 123.202 -134.752 151.511 PRESSAVG: 49507500 -20.742 16.1477 -28.8914 16.1477 53.1132 10.7788 -28.8914 10.7788 -5.69094 GPRESSAVG: 49507500 -18.3611 14.3866 -30.587 17.8329 52.1444 11.0761 -28.9529 10.2787 -6.09376 TIMING: 49507500 CPU: 104937, 0.0099247/step Wall: 104937, 0.0099247/step, 1.35775 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49507500 1938.4268 10381.5922 6843.1259 92.3448 -81780.1973 755.4703 0.0000 0.0000 24450.5472 -37318.6900 310.7207 -61769.2372 -37143.3006 309.1953 124.3538 144.5611 349086.0214 8.8934 9.2299 PRESSURE: 49508000 -402.405 -357.763 109.7 -357.763 -217.509 -66.9811 109.7 -66.9811 -693.487 GPRESSURE: 49508000 -251.569 -383.278 231.389 -381.444 -356.76 -67.4059 -40.3881 169.372 -663.216 PRESSAVG: 49508000 -3.03686 28.9669 32.697 28.9669 76.6889 -25.3149 32.697 -25.3149 15.7005 GPRESSAVG: 49508000 -1.53628 29.4328 32.6278 28.1859 75.4518 -24.5099 31.2078 -23.4239 14.406 TIMING: 49508000 CPU: 104942, 0.00985349/step Wall: 104942, 0.00985349/step, 1.34664 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49508000 1974.0217 10474.2443 6904.6402 83.6940 -81561.3897 536.4966 0.0000 0.0000 24381.6890 -37206.6039 309.8457 -61588.2929 -37034.5239 310.5880 -437.8005 -423.8483 349690.7141 29.7842 29.4405 LDB: ============= START OF LOAD BALANCING ============== 104945 LDB: ============== END OF LOAD BALANCING =============== 104945 LDB: =============== DONE WITH MIGRATION ================ 104945 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104946 LDB: Largest compute 98 load 0.043638 is 13.2% of average load 0.330373 LDB: Average compute 0.012501 is 3.8% of average load 0.330373 LDB: TIME 104946 LOAD: AVG 0.330373 MAX 0.355964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104946 LOAD: AVG 0.330373 MAX 0.355964 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104946 LOAD: AVG 0.330373 MAX 0.349437 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104946 LDB: =============== DONE WITH MIGRATION ================ 104946 Info: useSync: 1 useProxySync: 0 PRESSURE: 49508500 -274.809 -57.1532 112.444 -57.1532 -351.72 -201.674 112.444 -201.674 -843.371 GPRESSURE: 49508500 -329.198 -108.497 35.8037 -169.91 -369.868 36.8893 183.074 -27.6281 -719.495 PRESSAVG: 49508500 38.8112 12.1803 43.2197 12.1803 -82.8366 -30.2637 43.2197 -30.2637 19.9374 GPRESSAVG: 49508500 37.8328 13.0246 42.3222 10.5425 -84.0992 -31.7388 43.4469 -29.6688 19.9053 TIMING: 49508500 CPU: 104947, 0.00984606/step Wall: 104947, 0.00984606/step, 1.34426 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49508500 1911.9376 10471.1036 6937.4854 81.6322 -81486.5014 346.7403 0.0000 0.0000 24581.8786 -37155.7236 312.3897 -61737.6023 -36981.7340 310.1815 -489.9665 -472.8539 350481.3619 -8.0293 -8.7871 PRESSURE: 49509000 263.752 73.2465 69.3191 73.2465 -323.128 210.85 69.3191 210.85 -172.061 GPRESSURE: 49509000 257.678 286.247 -126.64 -79.1205 -214.313 181.438 41.4273 246.693 -299.86 PRESSAVG: 49509000 63.6234 -14.6835 -30.7695 -14.6835 -50.717 6.95397 -30.7695 6.95397 -33.3774 GPRESSAVG: 49509000 62.9138 -13.5943 -31.37 -16.061 -50.0921 7.78454 -32.0525 5.9645 -32.6208 TIMING: 49509000 CPU: 104952, 0.00985126/step Wall: 104952, 0.00985126/step, 1.3436 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49509000 1935.6067 10625.7405 6835.9448 77.2507 -81353.4233 437.6584 0.0000 0.0000 24423.3221 -37017.9000 310.3748 -61441.2221 -36848.9040 311.2395 -77.1459 -85.4982 350411.6558 -6.8237 -6.5997 PRESSURE: 49509500 -323.635 148.096 178.169 148.096 -296.985 110.675 178.169 110.675 109.666 GPRESSURE: 49509500 -174.909 114.223 -6.99006 147.439 -370.791 5.35664 212.636 76.2057 89.8612 PRESSAVG: 49509500 -4.61084 -5.01081 -16.1918 -5.01081 20.4139 14.0417 -16.1918 14.0417 -12.9622 GPRESSAVG: 49509500 -5.52789 -5.69802 -13.2066 -3.80149 20.2356 14.1169 -16.1669 12.1156 -14.302 TIMING: 49509500 CPU: 104957, 0.00985339/step Wall: 104957, 0.00985339/step, 1.34252 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49509500 1865.0218 10388.7349 6858.3935 93.8195 -81292.9197 503.3116 0.0000 0.0000 24508.5917 -37075.0469 311.4584 -61583.6385 -36897.4694 310.2694 -170.3180 -151.9462 350436.6755 0.9469 0.1352 LDB: ============= START OF LOAD BALANCING ============== 104961 LDB: ============== END OF LOAD BALANCING =============== 104961 LDB: =============== DONE WITH MIGRATION ================ 104961 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104961 LDB: Largest compute 2527 load 0.043703 is 13.2% of average load 0.331161 LDB: Average compute 0.012433 is 3.8% of average load 0.331161 LDB: TIME 104961 LOAD: AVG 0.331161 MAX 0.357992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104961 LOAD: AVG 0.331161 MAX 0.357992 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104961 LOAD: AVG 0.331161 MAX 0.350756 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104961 LDB: =============== DONE WITH MIGRATION ================ 104961 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 -149.392 -20.0519 99.2432 -20.0519 -49.5616 80.0422 99.2432 80.0422 -20.0886 GPRESSURE: 49510000 -199.379 65.653 120.861 75.5946 112.322 -45.807 91.3609 103.86 -46.202 PRESSAVG: 49510000 17.3022 27.2197 -2.50379 27.2197 17.429 10.6313 -2.50379 10.6313 -22.3852 GPRESSAVG: 49510000 16.3951 24.8109 -3.40178 26.5102 18.8522 11.0645 -4.05293 12.1647 -22.6208 TIMING: 49510000 CPU: 104962, 0.00983166/step Wall: 104962, 0.00983166/step, 1.3382 hours remaining, 3958.523438 MB of memory 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 1888.0710 10456.7574 6900.9097 94.4732 -81323.2490 617.3405 0.0000 0.0000 24304.9104 -37060.7868 308.8700 -61365.6972 -36884.2957 310.6135 -73.0142 -44.4198 350538.5911 4.1154 4.2088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49510000 PRESSURE: 49510500 467.11 210.458 -194.27 210.458 196.684 -288.252 -194.27 -288.252 72.6702 GPRESSURE: 49510500 548.586 146.308 -207.17 233.763 124.811 -160.673 -108.019 -269.381 86.8925 PRESSAVG: 49510500 -1.12908 -3.66455 -6.29629 -3.66455 15.435 -18.7846 -6.29629 -18.7846 -7.21549 GPRESSAVG: 49510500 -1.78816 -1.07721 -5.36402 -4.4344 14.8166 -18.7028 -7.61033 -16.3086 -6.63647 TIMING: 49510500 CPU: 104967, 0.00978373/step Wall: 104967, 0.00978373/step, 1.33031 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49510500 1822.8867 10405.8895 6884.5855 96.2417 -81509.6874 691.1789 0.0000 0.0000 24471.9904 -37136.9147 310.9932 -61608.9050 -36956.7313 309.8746 245.4878 253.4299 351838.2084 2.3635 2.1307 PRESSURE: 49511000 -187.037 175.874 -101.195 175.874 -113.138 -703.795 -101.195 -703.795 74.1375 GPRESSURE: 49511000 -140.454 318.331 -9.33142 129.725 -106.129 -532.568 -179.527 -579.758 32.3635 PRESSAVG: 49511000 -26.4634 70.287 -26.4929 70.287 51.508 -50.2398 -26.4929 -50.2398 -8.42294 GPRESSAVG: 49511000 -26.5699 69.1527 -25.1606 68.252 52.3275 -49.5003 -28.231 -50.6675 -9.86044 TIMING: 49511000 CPU: 104972, 0.00973101/step Wall: 104972, 0.00973101/step, 1.3218 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49511000 1933.1774 10418.2270 6897.0123 102.1850 -81531.2282 698.3205 0.0000 0.0000 24403.8248 -37078.4811 310.1270 -61482.3060 -36897.2647 310.2383 -75.3461 -71.4063 351098.5035 5.5406 5.2991 LDB: ============= START OF LOAD BALANCING ============== 104977 LDB: ============== END OF LOAD BALANCING =============== 104977 LDB: =============== DONE WITH MIGRATION ================ 104977 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104977 LDB: Largest compute 107 load 0.045727 is 13.9% of average load 0.329222 LDB: Average compute 0.012434 is 3.8% of average load 0.329222 LDB: TIME 104977 LOAD: AVG 0.329222 MAX 0.352407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104977 LOAD: AVG 0.329222 MAX 0.352407 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104977 LOAD: AVG 0.329222 MAX 0.348541 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104977 LDB: =============== DONE WITH MIGRATION ================ 104977 Info: useSync: 1 useProxySync: 0 PRESSURE: 49511500 -146.246 27.7132 -414.36 27.7132 241.086 95.6811 -414.36 95.6811 499.035 GPRESSURE: 49511500 -58.5547 -69.0006 -262.016 -50.9738 177.614 -74.9396 -252.727 286.164 452.545 PRESSAVG: 49511500 -71.8999 15.4187 -59.4139 15.4187 34.2357 -50.5662 -59.4139 -50.5662 27.0001 GPRESSAVG: 49511500 -70.8973 14.9678 -59.6847 15.2057 32.4639 -51.4507 -56.9258 -49.7416 26.2434 TIMING: 49511500 CPU: 104976, 0.00972316/step Wall: 104976, 0.00972316/step, 1.31938 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49511500 1928.4553 10482.9561 6877.5710 80.8318 -81601.7197 764.7130 0.0000 0.0000 24447.5818 -37019.6106 310.6831 -61467.1924 -36837.8204 310.0658 197.9586 190.5347 350653.9403 -3.5547 -4.0633 PRESSURE: 49512000 29.4438 112.651 -164.793 112.651 407.877 219.831 -164.793 219.831 256.772 GPRESSURE: 49512000 -75.0364 -28.1342 -278.468 200.275 399.767 194.563 3.99683 138.505 410.327 PRESSAVG: 49512000 28.199 -31.4228 -22.7913 -31.4228 53.7694 -46.3093 -22.7913 -46.3093 20.0808 GPRESSAVG: 49512000 26.4136 -30.5383 -23.2242 -33.3788 55.3752 -46.4055 -22.364 -45.245 21.79 TIMING: 49512000 CPU: 104981, 0.00969112/step Wall: 104981, 0.00969112/step, 1.31369 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49512000 1903.7014 10368.2303 6855.7644 91.4629 -81485.0639 722.6096 0.0000 0.0000 24515.8668 -37027.4285 311.5508 -61543.2953 -36846.2108 310.9823 231.3644 245.0192 349678.2577 34.0164 34.5263 PRESSURE: 49512500 170.31 198.034 -232.794 198.034 194.182 0.828963 -232.794 0.828963 158.825 GPRESSURE: 49512500 190.81 207.058 -216.861 122.481 163.446 110.631 -326.455 172.285 168.43 PRESSAVG: 49512500 0.814289 29.1843 -4.91572 29.1843 19.1784 1.80947 -4.91572 1.80947 46.4817 GPRESSAVG: 49512500 1.1286 27.4251 -3.84581 32.0308 17.8717 3.5403 -5.55754 2.4956 44.9744 TIMING: 49512500 CPU: 104986, 0.00968724/step Wall: 104986, 0.00968724/step, 1.31181 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49512500 1852.1772 10430.5371 6893.7456 95.4890 -81626.4172 707.9190 0.0000 0.0000 24654.8741 -36991.6752 313.3173 -61646.5493 -36807.8665 310.2633 174.4388 174.2284 349879.5448 22.1581 21.3249 LDB: ============= START OF LOAD BALANCING ============== 104992 LDB: ============== END OF LOAD BALANCING =============== 104992 LDB: =============== DONE WITH MIGRATION ================ 104992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 104993 LDB: Largest compute 2527 load 0.046097 is 13.9% of average load 0.331240 LDB: Average compute 0.012467 is 3.8% of average load 0.331240 LDB: TIME 104993 LOAD: AVG 0.33124 MAX 0.360925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 104993 LOAD: AVG 0.33124 MAX 0.360925 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 104993 LOAD: AVG 0.33124 MAX 0.350624 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 104993 LDB: =============== DONE WITH MIGRATION ================ 104993 Info: useSync: 1 useProxySync: 0 PRESSURE: 49513000 247.582 401.352 211.27 401.352 195.65 215.555 211.27 215.555 193.076 GPRESSURE: 49513000 406.071 358.702 75.7799 471.334 256.282 149.33 113.722 393.599 53.2239 PRESSAVG: 49513000 -10.8057 23.4426 -29.3682 23.4426 20.3367 23.2449 -29.3682 23.2449 0.0801535 GPRESSAVG: 49513000 -10.7645 24.2506 -31.9014 23.3418 20.1171 22.4909 -28.9494 23.3942 -0.273466 TIMING: 49513000 CPU: 104991, 0.00979312/step Wall: 104991, 0.00979312/step, 1.32479 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49513000 1876.1309 10529.5930 6891.2670 81.2730 -81247.7210 673.6601 0.0000 0.0000 24350.6914 -36845.1056 309.4518 -61195.7970 -36662.3552 310.6934 212.1026 238.5257 350978.6546 3.2037 3.0264 PRESSURE: 49513500 -604.545 252.55 10.7046 252.55 -38.2434 -14.7009 10.7046 -14.7009 -227.068 GPRESSURE: 49513500 -469.944 105.455 14.7078 342.155 -32.2101 -57.7265 -84.2873 -151.444 -333.572 PRESSAVG: 49513500 -49.8546 32.7351 -36.8889 32.7351 -15.3332 16.4311 -36.8889 16.4311 -2.14643 GPRESSAVG: 49513500 -49.9971 33.7247 -38.1247 32.1074 -15.6992 16.2903 -38.4767 15.0188 -1.98287 TIMING: 49513500 CPU: 104996, 0.00976492/step Wall: 104996, 0.00976492/step, 1.31962 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49513500 1910.8004 10536.4645 6879.6938 90.2928 -81459.8108 623.6931 0.0000 0.0000 24518.2005 -36900.6656 311.5805 -61418.8661 -36724.2180 311.4379 -289.9523 -278.5754 351584.1553 -22.4447 -22.5597 PRESSURE: 49514000 514.582 -193.208 -0.380106 -193.208 470.662 -28.9435 -0.380106 -28.9435 338.46 GPRESSURE: 49514000 582.087 -91.3274 31.66 -319.694 460.735 -148.938 -54.336 58.6366 382.659 PRESSAVG: 49514000 -16.7061 49.8809 -26.6965 49.8809 8.94194 9.02012 -26.6965 9.02012 -14.9646 GPRESSAVG: 49514000 -17.6582 49.9282 -27.0881 50.9707 9.12273 6.44338 -27.2975 10.4636 -15.8914 TIMING: 49514000 CPU: 105001, 0.00971472/step Wall: 105001, 0.00971472/step, 1.31149 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49514000 1912.8210 10363.2606 6909.3993 93.7583 -81562.6272 799.4449 0.0000 0.0000 24262.2213 -37221.7217 308.3275 -61483.9430 -37036.9116 310.3117 441.2346 475.1603 349617.3564 -7.5763 -8.1423 PRESSURE: 49514500 281.302 52.5392 371.944 52.5392 -128.989 357.597 371.944 357.597 -129.347 GPRESSURE: 49514500 313.122 62.1837 357.187 57.214 -137.28 440.175 388.954 354.745 -81.4422 PRESSAVG: 49514500 -27.2617 47.9063 -9.959 47.9063 56.0447 -7.17381 -9.959 -7.17381 29.6647 GPRESSAVG: 49514500 -27.8369 48.384 -9.94224 49.0566 55.4984 -4.34117 -8.42907 -8.26208 29.3865 TIMING: 49514500 CPU: 105006, 0.00980551/step Wall: 105006, 0.00980551/step, 1.32238 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49514500 1936.2397 10483.7733 6934.1524 85.3847 -81390.6734 547.8384 0.0000 0.0000 24404.1222 -36999.1627 310.1308 -61403.2849 -36826.5400 309.9946 7.6554 31.4666 350812.2813 19.4826 19.0160 LDB: ============= START OF LOAD BALANCING ============== 105008 LDB: ============== END OF LOAD BALANCING =============== 105008 LDB: =============== DONE WITH MIGRATION ================ 105008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105008 LDB: Largest compute 2527 load 0.044693 is 13.5% of average load 0.330517 LDB: Average compute 0.012458 is 3.8% of average load 0.330517 LDB: TIME 105008 LOAD: AVG 0.330517 MAX 0.354638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105008 LOAD: AVG 0.330517 MAX 0.354638 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105008 LOAD: AVG 0.330517 MAX 0.349886 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105008 LDB: =============== DONE WITH MIGRATION ================ 105008 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 155.009 -134.973 -178.886 -134.973 271.713 269.867 -178.886 269.867 -66.4453 GPRESSURE: 49515000 286.171 -125.96 -148.086 -60.3934 191.393 266.595 4.20919 176.26 -24.3336 PRESSAVG: 49515000 -38.1848 -12.5004 -22.3735 -12.5004 70.1657 -13.2107 -22.3735 -13.2107 -26.8586 GPRESSAVG: 49515000 -37.4566 -13.5495 -23.7664 -12.2104 70.8126 -12.9405 -20.7645 -10.6333 -26.4584 TIMING: 49515000 CPU: 105011, 0.0098716/step Wall: 105011, 0.0098716/step, 1.32992 hours remaining, 3958.523438 MB of memory 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 1947.4042 10351.7394 6856.4845 95.2905 -81868.4206 954.1415 0.0000 0.0000 24671.6633 -36991.6972 313.5307 -61663.3605 -36814.5828 310.5896 120.0924 151.0769 349803.6056 1.7074 2.2992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49515000 PRESSURE: 49515500 293.73 -166.104 -285.846 -166.104 515.577 253.853 -285.846 253.853 426.87 GPRESSURE: 49515500 435.412 -354.936 -143.038 -1.19952 517.81 204.673 -216.487 33.0462 387.452 PRESSAVG: 49515500 -52.9323 -1.05995 -31.3591 -1.05995 18.2032 -44.5427 -31.3591 -44.5427 10.0253 GPRESSAVG: 49515500 -54.9148 -0.219126 -31.501 -1.63583 18.9068 -45.6646 -30.7463 -45.1197 9.04855 TIMING: 49515500 CPU: 105015, 0.00980263/step Wall: 105015, 0.00980263/step, 1.31927 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49515500 1901.3971 10450.4805 6847.6317 82.9032 -81586.1351 712.4720 0.0000 0.0000 24542.2684 -37048.9822 311.8863 -61591.2506 -36865.6382 311.1248 412.0590 446.8912 347676.9845 -8.2346 -8.9865 PRESSURE: 49516000 -69.9094 329.477 -373.381 329.477 -920.696 -169.557 -373.381 -169.557 -628.47 GPRESSURE: 49516000 54.5482 227.828 -272.07 429.254 -837.331 -118.779 -261.799 -60.9597 -687.325 PRESSAVG: 49516000 34.8464 75.8962 -15.5068 75.8962 -35.8081 41.8785 -15.5068 41.8785 -37.6467 GPRESSAVG: 49516000 36.0737 77.9054 -15.1315 74.1161 -36.8525 42.2042 -15.4919 42.593 -37.4481 TIMING: 49516000 CPU: 105020, 0.00980584/step Wall: 105020, 0.00980584/step, 1.31834 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49516000 1945.8009 10396.3741 6850.9543 92.0752 -81664.8719 519.8043 0.0000 0.0000 24231.3616 -37628.5016 307.9353 -61859.8631 -37454.9578 309.9718 -539.6917 -490.0360 349400.8304 -12.8695 -12.7423 LDB: ============= START OF LOAD BALANCING ============== 105024 LDB: ============== END OF LOAD BALANCING =============== 105024 LDB: =============== DONE WITH MIGRATION ================ 105024 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105024 LDB: Largest compute 2503 load 0.043281 is 13.1% of average load 0.330274 LDB: Average compute 0.012510 is 3.8% of average load 0.330274 LDB: TIME 105024 LOAD: AVG 0.330274 MAX 0.361102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105024 LOAD: AVG 0.330274 MAX 0.361102 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105024 LOAD: AVG 0.330274 MAX 0.349725 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105024 LDB: =============== DONE WITH MIGRATION ================ 105024 Info: useSync: 1 useProxySync: 0 PRESSURE: 49516500 -13.7074 -126.571 -3.49396 -126.571 -333.235 -151.112 -3.49397 -151.112 -616.15 GPRESSURE: 49516500 -13.0173 -130.301 94.8713 18.3099 -351.416 -107.995 112.405 -18.0933 -552.184 PRESSAVG: 49516500 17.3308 49.1567 -24.8811 49.1567 -22.9014 -3.13734 -24.8811 -3.13734 -4.1855 GPRESSAVG: 49516500 16.5483 48.2494 -26.7553 49.0777 -21.8992 -6.03206 -24.895 -3.17935 -2.5803 TIMING: 49516500 CPU: 105025, 0.00978625/step Wall: 105025, 0.00978625/step, 1.31435 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49516500 1984.3745 10409.9093 6906.5128 88.7574 -81310.4391 297.4221 0.0000 0.0000 24220.9986 -37402.4644 307.8036 -61623.4630 -37216.5204 309.3107 -321.0309 -305.5391 349439.3584 -3.2521 -2.6437 PRESSURE: 49517000 218.651 73.4941 46.7613 73.4941 688.813 -119.866 46.7613 -119.866 458.382 GPRESSURE: 49517000 318.159 2.05277 -43.8681 39.8219 587.007 0.378219 88.6833 -192.922 526.461 PRESSAVG: 49517000 61.1552 -6.01481 -1.40515 -6.01481 -23.8635 30.9309 -1.40515 30.9309 -14.1233 GPRESSAVG: 49517000 62.2798 -5.77168 -1.88368 -4.88531 -26.084 32.9627 0.945584 29.0128 -13.7258 TIMING: 49517000 CPU: 105030, 0.00978191/step Wall: 105030, 0.00978191/step, 1.31241 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49517000 1912.3873 10378.1419 6901.9321 87.0420 -81996.6185 909.6934 0.0000 0.0000 24494.5997 -37312.8220 311.2806 -61807.4217 -37137.1256 309.1309 455.2821 477.2089 348845.2504 7.7228 7.4900 PRESSURE: 49517500 74.0153 44.5276 -126.581 44.5276 303.657 113.13 -126.581 113.13 -176.036 GPRESSURE: 49517500 15.6168 -196.344 -73.9764 -30.2925 228.204 218.047 -21.1781 40.8393 -25.0699 PRESSAVG: 49517500 31.9574 99.1953 1.7141 99.1953 0.0372686 -12.8145 1.7141 -12.8145 -38.1498 GPRESSAVG: 49517500 31.1343 97.94 3.48796 96.7607 0.0278197 -13.4252 -0.320147 -10.5318 -36.0039 TIMING: 49517500 CPU: 105035, 0.00980256/step Wall: 105035, 0.00980255/step, 1.31381 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49517500 1902.6754 10257.6288 6920.2991 75.4921 -81534.7392 537.3578 0.0000 0.0000 24384.6566 -37456.6295 309.8834 -61841.2861 -37283.7849 308.6268 67.2119 72.9171 348629.0832 -2.0517 -1.6139 LDB: ============= START OF LOAD BALANCING ============== 105039 LDB: ============== END OF LOAD BALANCING =============== 105039 LDB: =============== DONE WITH MIGRATION ================ 105039 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105040 LDB: Largest compute 2527 load 0.045451 is 13.7% of average load 0.330942 LDB: Average compute 0.012482 is 3.8% of average load 0.330942 LDB: TIME 105040 LOAD: AVG 0.330942 MAX 0.35669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105040 LOAD: AVG 0.330942 MAX 0.35669 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105040 LOAD: AVG 0.330942 MAX 0.350515 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105040 LDB: =============== DONE WITH MIGRATION ================ 105040 Info: useSync: 1 useProxySync: 0 PRESSURE: 49518000 -9.47852 70.5377 -42.887 70.5377 -254.107 183.332 -42.887 183.332 -161.53 GPRESSURE: 49518000 12.8408 258.285 -94.6089 75.04 -250.104 102.697 91.4969 47.011 -97.2427 PRESSAVG: 49518000 45.4248 21.435 -31.8048 21.435 -45.8332 -51.8118 -31.8048 -51.8118 -5.95152 GPRESSAVG: 49518000 45.7238 23.2442 -32.3794 21.4562 -45.7775 -52.376 -33.2833 -51.9078 -6.52215 TIMING: 49518000 CPU: 105040, 0.00980325/step Wall: 105040, 0.00980325/step, 1.31255 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49518000 1942.6985 10382.4340 6863.2678 94.3330 -81421.1750 585.2004 0.0000 0.0000 24293.1810 -37260.0604 308.7209 -61553.2414 -37079.5258 309.3375 -141.7052 -111.5019 350254.7969 -2.1200 -2.1920 PRESSURE: 49518500 200.773 241.253 -336.42 241.253 156.158 227.292 -336.42 227.292 50.999 GPRESSURE: 49518500 252.884 283.036 -303.294 247.024 93.9671 324.098 -176.914 13.9909 75.2732 PRESSAVG: 49518500 5.26304 4.74339 -10.2506 4.74339 -23.4382 -15.9498 -10.2506 -15.9498 19.5132 GPRESSAVG: 49518500 6.60893 3.61425 -11.286 5.97344 -24.7682 -15.652 -10.7469 -15.1221 18.689 TIMING: 49518500 CPU: 105045, 0.00975448/step Wall: 105045, 0.00975448/step, 1.30466 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49518500 1840.9654 10359.6584 6909.8149 88.9148 -81521.2851 658.9274 0.0000 0.0000 24215.6352 -37447.3690 307.7354 -61663.0042 -37267.4094 309.1594 135.9767 140.7082 350547.7847 0.4460 0.1766 PRESSURE: 49519000 47.696 111.022 -82.7503 111.022 123.173 -209.509 -82.7503 -209.509 194.612 GPRESSURE: 49519000 -60.01 71.4673 -152.585 170.598 230.712 -157.247 75.3227 -227.576 197.297 PRESSAVG: 49519000 21.8264 -50.2886 16.0072 -50.2886 67.9319 26.8026 16.0072 26.8026 2.5016 GPRESSAVG: 49519000 21.3451 -50.7321 16.5295 -50.6395 69.0226 27.6752 16.6065 26.3407 1.35732 TIMING: 49519000 CPU: 105050, 0.00974226/step Wall: 105050, 0.00974226/step, 1.30167 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49519000 1895.3964 10464.3976 6917.2732 83.7811 -81126.4418 528.6843 0.0000 0.0000 24228.9902 -37007.9191 307.9052 -61236.9092 -36837.4905 309.2989 121.8270 122.6664 349371.9728 30.7533 30.5750 LDB: ============= START OF LOAD BALANCING ============== 105055 LDB: ============== END OF LOAD BALANCING =============== 105055 LDB: =============== DONE WITH MIGRATION ================ 105055 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105055 LDB: Largest compute 98 load 0.041894 is 12.7% of average load 0.330773 LDB: Average compute 0.012452 is 3.8% of average load 0.330773 LDB: TIME 105055 LOAD: AVG 0.330773 MAX 0.351197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105055 LOAD: AVG 0.330773 MAX 0.351197 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105055 LOAD: AVG 0.330773 MAX 0.349921 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105055 LDB: =============== DONE WITH MIGRATION ================ 105055 Info: useSync: 1 useProxySync: 0 PRESSURE: 49519500 476.163 -190.052 146.641 -190.052 277.173 -464.936 146.641 -464.936 -385.837 GPRESSURE: 49519500 505.384 -163.979 236.873 -264.415 310.741 -214.374 217.863 -402.074 -354.64 PRESSAVG: 49519500 21.9312 26.7615 -91.5336 26.7615 -30.8506 21.1859 -91.5336 21.1859 -11.7561 GPRESSAVG: 49519500 22.8577 27.2477 -90.2618 25.0931 -31.1699 20.5324 -91.881 20.6877 -11.0438 TIMING: 49519500 CPU: 105055, 0.00976972/step Wall: 105055, 0.00976972/step, 1.30399 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49519500 1847.5123 10457.0676 6860.2926 91.7017 -81462.1172 690.6023 0.0000 0.0000 24221.9628 -37292.9779 307.8159 -61514.9407 -37124.9632 309.3699 122.4999 153.8284 350197.8555 -6.8918 -6.4520 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 -79.0722 -199.19 148.559 -199.19 -0.396578 -229.462 148.559 -229.462 452.45 GPRESSURE: 49520000 -20.8801 -159.897 149.902 18.6364 73.0253 -42.7566 301.882 -217.462 390.591 PRESSAVG: 49520000 -6.02194 0.0610281 -19.8999 0.0610282 -28.7973 -5.38624 -19.8999 -5.38624 -7.64786 GPRESSAVG: 49520000 -7.25396 1.65358 -19.6819 -1.25413 -29.0011 -6.1752 -19.0632 -3.94426 -6.75554 TIMING: 49520000 CPU: 105059, 0.0097286/step Wall: 105059, 0.0097286/step, 1.29715 hours remaining, 3958.523438 MB of memory 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 1879.1291 10316.6225 6891.5856 91.7542 -81408.1418 774.5318 0.0000 0.0000 24333.0331 -37121.4857 309.2274 -61454.5187 -36942.5285 309.2037 124.3272 147.5788 351043.8141 -14.1557 -14.3369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49520000 PRESSURE: 49520500 139.277 164.937 -88.2107 164.937 233.45 -104.469 -88.2107 -104.469 -408.341 GPRESSURE: 49520500 188.898 109.903 -23.2427 194.831 332.928 -31.3938 -81.5693 -9.10292 -463.461 PRESSAVG: 49520500 -16.8768 14.0196 -19.9718 14.0196 21.2542 -29.0517 -19.9718 -29.0517 14.4309 GPRESSAVG: 49520500 -18.6827 16.2657 -21.5264 13.4916 21.2589 -31.1187 -19.9809 -27.9596 14.9406 TIMING: 49520500 CPU: 105064, 0.00978692/step Wall: 105064, 0.00978692/step, 1.30356 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49520500 1902.1034 10582.4175 6866.7338 85.3347 -81416.9516 739.7858 0.0000 0.0000 24313.3810 -36927.1954 308.9776 -61240.5764 -36745.6930 310.1347 -11.8713 19.4553 351657.5853 6.2694 5.8389 LDB: ============= START OF LOAD BALANCING ============== 105070 LDB: ============== END OF LOAD BALANCING =============== 105070 LDB: =============== DONE WITH MIGRATION ================ 105070 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105071 LDB: Largest compute 107 load 0.041965 is 12.7% of average load 0.329733 LDB: Average compute 0.012450 is 3.8% of average load 0.329733 LDB: TIME 105071 LOAD: AVG 0.329733 MAX 0.353795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105071 LOAD: AVG 0.329733 MAX 0.353795 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105071 LOAD: AVG 0.329733 MAX 0.349266 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105071 LDB: =============== DONE WITH MIGRATION ================ 105071 Info: useSync: 1 useProxySync: 0 PRESSURE: 49521000 -59.3254 -325.398 -249.541 -325.398 -869.192 59.1561 -249.541 59.1561 -374.846 GPRESSURE: 49521000 -64.9442 -344.188 -30.7675 -94.7897 -807.024 3.94748 -126.757 -97.9334 -312.333 PRESSAVG: 49521000 60.6478 -39.3366 -18.4045 -39.3366 -0.49809 7.30834 -18.4045 7.30834 7.29487 GPRESSAVG: 49521000 60.8212 -41.2291 -20.2131 -39.2319 1.40651 7.09191 -16.9898 6.31552 5.96772 TIMING: 49521000 CPU: 105069, 0.00977668/step Wall: 105069, 0.00977668/step, 1.30084 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49521000 1957.6257 10506.1216 6894.2019 90.0970 -81253.8479 460.6046 0.0000 0.0000 24455.6119 -36889.5853 310.7851 -61345.1972 -36719.8281 310.9879 -434.4544 -394.7670 351432.6638 22.4815 22.7318 PRESSURE: 49521500 326.41 -383.997 -137.533 -383.997 -390.855 -140.109 -137.533 -140.109 196.328 GPRESSURE: 49521500 310.352 -318.627 1.54291 -462.533 -400.124 -126.584 -110.611 35.3035 274.307 PRESSAVG: 49521500 35.3021 -44.3685 -43.7572 -44.3685 -48.7603 -21.9415 -43.7572 -21.9415 22.6345 GPRESSAVG: 49521500 35.051 -45.2569 -44.0774 -41.3475 -47.7965 -21.5327 -44.9862 -22.3603 23.6312 TIMING: 49521500 CPU: 105074, 0.00975509/step Wall: 105074, 0.00975509/step, 1.29661 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49521500 1939.2296 10490.7257 6878.5588 88.8525 -81300.4367 599.4569 0.0000 0.0000 24567.5760 -36736.0372 312.2080 -61303.6131 -36564.5977 311.4164 43.9609 61.5115 349270.9012 3.0588 3.6286 PRESSURE: 49522000 -129.418 53.9372 126.618 53.9372 -139.695 -167.252 126.618 -167.252 435.44 GPRESSURE: 49522000 -219.008 136.981 113.714 82.9918 -129.108 -193.409 119.32 -136.106 514.75 PRESSAVG: 49522000 46.1178 3.55178 -6.03116 3.55178 -2.91692 8.51044 -6.03116 8.51044 -15.7379 GPRESSAVG: 49522000 45.8903 4.58758 -5.67727 3.85546 -3.2788 9.60164 -5.15462 10.3563 -16.1975 TIMING: 49522000 CPU: 105079, 0.00975485/step Wall: 105079, 0.00975485/step, 1.29523 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49522000 1878.7355 10548.6569 6890.3186 94.2904 -81504.5944 755.7119 0.0000 0.0000 24537.2889 -36799.5922 311.8231 -61336.8811 -36621.0068 312.5089 55.4422 55.5446 351335.0904 9.1544 8.8047 PRESSURE: 49522500 93.6709 60.8642 76.0382 60.8642 -243.096 258.331 76.0382 258.331 -102.388 GPRESSURE: 49522500 133.465 104.608 86.8305 26.547 -195.51 123.438 -20.0396 101.353 -115.253 PRESSAVG: 49522500 21.8352 48.6447 -11.5966 48.6447 -7.09264 -23.9857 -11.5966 -23.9857 -16.9747 GPRESSAVG: 49522500 22.761 50.8816 -11.8628 49.5458 -6.85275 -24.1513 -9.94403 -23.9632 -17.7958 TIMING: 49522500 CPU: 105084, 0.00978251/step Wall: 105084, 0.00978251/step, 1.29754 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49522500 1917.1701 10560.6194 6858.6456 72.9946 -81524.6216 755.5306 0.0000 0.0000 24608.0583 -36751.6029 312.7224 -61359.6613 -36576.9686 312.9184 -83.9374 -59.0993 352068.3092 -0.7440 -0.6292 LDB: ============= START OF LOAD BALANCING ============== 105086 LDB: ============== END OF LOAD BALANCING =============== 105086 LDB: =============== DONE WITH MIGRATION ================ 105086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105086 LDB: Largest compute 107 load 0.045021 is 13.6% of average load 0.330587 LDB: Average compute 0.012414 is 3.8% of average load 0.330587 LDB: TIME 105086 LOAD: AVG 0.330587 MAX 0.354552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105086 LOAD: AVG 0.330587 MAX 0.354552 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105086 LOAD: AVG 0.330587 MAX 0.349567 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105086 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 105086 PRESSURE: 49523000 -901.173 503.837 49.796 503.837 -302.07 -94.7233 49.796 -94.7233 -807.661 GPRESSURE: 49523000 -894.139 351.459 -100.978 513.074 -243.789 -200.721 52.135 -182.964 -874.157 PRESSAVG: 49523000 -70.3641 49.8549 -27.4633 49.8549 72.8031 -21.0011 -27.4633 -21.0011 -10.3875 GPRESSAVG: 49523000 -71.0402 49.1906 -28.8958 48.2465 73.7221 -19.7801 -26.4735 -22.3278 -8.73502 TIMING: 49523000 CPU: 105089, 0.00976463/step Wall: 105089, 0.00976463/step, 1.29381 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49523000 1937.6867 10523.7823 6870.8201 94.0178 -81130.9854 338.2934 0.0000 0.0000 24396.2771 -36970.1079 310.0311 -61366.3849 -36793.9484 311.0265 -670.3014 -670.6950 351960.2124 -2.6495 -2.0177 PRESSURE: 49523500 182.925 90.5307 -293.387 90.5307 64.358 238.237 -293.387 238.237 478.072 GPRESSURE: 49523500 189.823 146.196 -235.067 -42.605 -38.4544 172.842 -382.178 161.196 597.03 PRESSAVG: 49523500 -28.2379 21.3803 -21.1689 21.3803 35.083 -14.9659 -21.1689 -14.9659 -14.4512 GPRESSAVG: 49523500 -27.1567 22.1639 -19.0641 21.1498 33.7316 -16.3805 -22.7119 -13.2717 -16.0671 TIMING: 49523500 CPU: 105094, 0.00975046/step Wall: 105094, 0.00975046/step, 1.29058 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49523500 1915.1625 10625.4650 6948.4127 87.2604 -81819.8920 796.7646 0.0000 0.0000 24154.7925 -37292.0343 306.9622 -61446.8268 -37124.7264 310.1899 241.7850 249.4664 349640.2374 -2.5354 -3.1641 PRESSURE: 49524000 343.583 230.782 12.9807 230.782 716.887 -383.751 12.9807 -383.751 610.683 GPRESSURE: 49524000 324.673 126.431 2.88758 291.788 761.81 -318.312 24.4928 -162.361 641.418 PRESSAVG: 49524000 22.2862 14.618 -53.2969 14.618 -30.4721 -47.3596 -53.2969 -47.3596 -19.8121 GPRESSAVG: 49524000 23.0708 14.0509 -53.2362 14.3457 -29.6348 -47.5802 -53.3079 -45.8452 -20.1238 TIMING: 49524000 CPU: 105099, 0.00979286/step Wall: 105099, 0.00979286/step, 1.29483 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49524000 1902.0635 10470.5539 6896.6395 92.4219 -81548.0590 690.7614 0.0000 0.0000 24270.1943 -37225.4246 308.4288 -61495.6189 -37040.0719 309.4647 557.0510 575.9670 349639.0023 -9.3327 -8.8959 LDB: ============= START OF LOAD BALANCING ============== 105102 LDB: ============== END OF LOAD BALANCING =============== 105102 LDB: =============== DONE WITH MIGRATION ================ 105102 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105102 LDB: Largest compute 107 load 0.042414 is 12.9% of average load 0.329412 LDB: Average compute 0.012446 is 3.8% of average load 0.329412 LDB: TIME 105102 LOAD: AVG 0.329412 MAX 0.356051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105102 LOAD: AVG 0.329412 MAX 0.356051 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105102 LOAD: AVG 0.329412 MAX 0.347104 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105102 LDB: =============== DONE WITH MIGRATION ================ 105102 Info: useSync: 1 useProxySync: 0 PRESSURE: 49524500 56.6745 71.7172 -66.1335 71.7172 386.154 19.7014 -66.1335 19.7014 414.537 GPRESSURE: 49524500 188.826 25.7883 -135.187 7.66366 275.39 -120.463 -66.5302 115.918 413.807 PRESSAVG: 49524500 -45.7822 62.5471 -60.0376 62.5471 74.9124 -43.7227 -60.0376 -43.7227 -18.4596 GPRESSAVG: 49524500 -46.0155 61.3359 -57.7392 60.4404 73.6151 -43.445 -61.5696 -46.1912 -17.9004 TIMING: 49524500 CPU: 105103, 0.00976074/step Wall: 105103, 0.00976073/step, 1.28923 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49524500 1967.5515 10430.9433 6911.3735 85.5119 -81562.9815 658.1714 0.0000 0.0000 24313.1649 -37196.2649 308.9749 -61509.4298 -37022.0935 310.0386 285.7887 292.6743 349447.9822 3.5569 3.2331 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 167.43 -113.423 -89.8186 -113.423 130.51 65.1721 -89.8186 65.1721 -440.817 GPRESSURE: 49525000 210.499 -163.53 -86.303 37.8839 107.259 237.654 -193.382 319.508 -371.454 PRESSAVG: 49525000 19.0134 79.1804 1.78614 79.1804 60.2203 -1.25432 1.78614 -1.25432 4.511 GPRESSAVG: 49525000 19.3651 80.2633 2.42225 78.7552 59.3167 -1.94404 2.27453 -1.84981 4.07537 TIMING: 49525000 CPU: 105108, 0.00971133/step Wall: 105108, 0.00971133/step, 1.28136 hours remaining, 3958.523438 MB of memory 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 1927.8583 10382.4573 6878.8641 82.4911 -81629.6757 703.9453 0.0000 0.0000 24542.7252 -37111.3343 311.8921 -61654.0596 -36922.5497 310.5101 -47.6255 -17.8985 350031.2954 27.9149 27.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49525000 PRESSURE: 49525500 277.117 165.174 -88.7257 165.174 425.302 246.704 -88.7257 246.704 -193.901 GPRESSURE: 49525500 206.78 285.683 -125.663 258.468 489.916 129.202 -191.115 83.0866 -150.606 PRESSAVG: 49525500 -5.4209 41.6928 25.6656 41.6928 -7.75347 8.93951 25.6656 8.93951 -21.4713 GPRESSAVG: 49525500 -5.63793 43.7991 24.7736 40.6184 -10.2621 8.22145 26.7244 8.56906 -20.5322 TIMING: 49525500 CPU: 105113, 0.00969584/step Wall: 105113, 0.00969584/step, 1.27797 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49525500 1891.7138 10476.4789 6919.8702 79.5740 -81702.8751 792.2151 0.0000 0.0000 24417.0716 -37125.9516 310.2953 -61543.0232 -36941.8769 310.5660 169.5062 182.0301 351182.9089 -11.5486 -12.1441 LDB: ============= START OF LOAD BALANCING ============== 105117 LDB: ============== END OF LOAD BALANCING =============== 105117 LDB: =============== DONE WITH MIGRATION ================ 105117 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105118 LDB: Largest compute 107 load 0.043702 is 13.3% of average load 0.329256 LDB: Average compute 0.012426 is 3.8% of average load 0.329256 LDB: TIME 105118 LOAD: AVG 0.329256 MAX 0.350299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105118 LOAD: AVG 0.329256 MAX 0.350299 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105118 LOAD: AVG 0.329256 MAX 0.347387 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105118 LDB: =============== DONE WITH MIGRATION ================ 105118 Info: useSync: 1 useProxySync: 0 PRESSURE: 49526000 559.292 -97.5947 -12.2346 -97.5947 537.397 -355.848 -12.2346 -355.848 542.602 GPRESSURE: 49526000 541.525 -5.46757 38.4473 -171.368 598.999 -372.86 -161.247 -346.719 561.707 PRESSAVG: 49526000 16.2305 15.9477 75.5452 15.9477 -0.0399961 18.9665 75.5452 18.9665 20.3203 GPRESSAVG: 49526000 15.6231 17.7886 76.3817 16.0621 0.387965 18.4165 74.4073 19.387 19.7575 TIMING: 49526000 CPU: 105118, 0.00966599/step Wall: 105118, 0.00966599/step, 1.27269 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49526000 1855.1375 10383.9632 6957.3949 94.1325 -81740.1923 924.6042 0.0000 0.0000 24349.7169 -37175.2432 309.4394 -61524.9600 -36998.5231 309.6697 546.4304 567.4106 350706.7968 12.1703 11.9229 PRESSURE: 49526500 260.146 -123.347 172.79 -123.347 -399.089 62.1576 172.79 62.1576 -149.707 GPRESSURE: 49526500 184.166 36.1434 151.392 -131.618 -273.446 85.5903 -50.9745 -103.794 -143.106 PRESSAVG: 49526500 63.0049 37.05 96.7224 37.05 -36.607 -30.296 96.7224 -30.296 11.6186 GPRESSAVG: 49526500 63.5981 35.2707 96.2571 38.7777 -35.9156 -30.9377 94.7702 -31.1436 10.0543 TIMING: 49526500 CPU: 105123, 0.00975297/step Wall: 105123, 0.00975297/step, 1.28279 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49526500 1931.2831 10295.4639 6894.7560 98.4566 -81684.7404 764.0240 0.0000 0.0000 24421.3425 -37279.4144 310.3496 -61700.7569 -37092.2794 308.9641 -96.2166 -77.4623 349256.8783 12.6722 12.5790 PRESSURE: 49527000 27.1091 3.12406 -129.308 3.12406 630.634 63.9881 -129.308 63.9881 104.886 GPRESSURE: 49527000 209.683 -130.594 -117.186 -38.5833 493.732 152.422 -101.311 -100.299 193.377 PRESSAVG: 49527000 3.28239 -11.8777 -18.5728 -11.8777 20.7672 21.7872 -18.5728 21.7872 20.1831 GPRESSAVG: 49527000 1.58757 -12.4253 -17.0585 -13.3447 19.8203 22.239 -16.6832 23.3558 21.7748 TIMING: 49527000 CPU: 105128, 0.00972056/step Wall: 105128, 0.00972056/step, 1.27717 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49527000 1884.1035 10347.3172 6886.4272 100.5406 -81482.0062 659.1803 0.0000 0.0000 24232.0243 -37372.4131 307.9437 -61604.4374 -37199.8366 309.0032 254.2098 298.9309 349917.9602 14.7442 14.3942 LDB: ============= START OF LOAD BALANCING ============== 105133 LDB: ============== END OF LOAD BALANCING =============== 105133 LDB: =============== DONE WITH MIGRATION ================ 105133 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105133 LDB: Largest compute 107 load 0.042493 is 12.9% of average load 0.329545 LDB: Average compute 0.012493 is 3.8% of average load 0.329545 LDB: TIME 105133 LOAD: AVG 0.329545 MAX 0.34778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105133 LOAD: AVG 0.329545 MAX 0.34778 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105133 LOAD: AVG 0.329545 MAX 0.34778 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105133 LDB: =============== DONE WITH MIGRATION ================ 105133 Info: useSync: 1 useProxySync: 0 PRESSURE: 49527500 -191.005 -472.078 72.0062 -472.078 -474.27 148.991 72.0062 148.991 188.19 GPRESSURE: 49527500 -176.571 -535.122 149.049 -391.276 -358.756 153.49 53.1755 2.66901 130.016 PRESSAVG: 49527500 -57.2157 -67.5198 -66.8549 -67.5198 21.5745 24.0009 -66.8549 24.0009 19.8657 GPRESSAVG: 49527500 -57.4926 -66.7535 -65.7242 -67.5856 22.15 25.3353 -66.4293 23.6743 20.9724 TIMING: 49527500 CPU: 105133, 0.00971497/step Wall: 105133, 0.00971497/step, 1.27509 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49527500 1886.9286 10489.6423 6903.9082 83.1228 -81681.7062 633.1770 0.0000 0.0000 24308.0515 -37376.8757 308.9099 -61684.9272 -37202.7526 308.4916 -159.0280 -135.1037 349067.0597 -5.2585 -4.7901 PRESSURE: 49528000 -88.5056 -15.8876 121.211 -15.8876 83.2206 101.182 121.211 101.182 518.261 GPRESSURE: 49528000 -4.78339 -81.2638 13.1381 -64.222 239.805 -15.8434 121.319 89.2955 369.234 PRESSAVG: 49528000 -5.67753 -20.5807 76.0683 -20.5807 5.05323 -13.4785 76.0683 -13.4785 -11.9245 GPRESSAVG: 49528000 -4.08494 -20.3482 77.5168 -21.9669 4.27801 -15.2749 74.4205 -10.9842 -13.6247 TIMING: 49528000 CPU: 105137, 0.00974508/step Wall: 105137, 0.00974508/step, 1.27769 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49528000 1952.0278 10385.2197 6882.0433 97.9245 -81773.2349 905.4245 0.0000 0.0000 24391.7318 -37158.8633 309.9733 -61550.5951 -36978.2149 309.7185 170.9921 201.4185 348768.5703 -4.1829 -4.4772 PRESSURE: 49528500 159.907 165.949 311.286 165.949 153.266 662.6 311.286 662.6 -259.981 GPRESSURE: 49528500 175.102 149.004 198.896 -2.62502 166.074 626.262 491.94 412.942 -222.003 PRESSAVG: 49528500 5.16512 9.09682 46.1493 9.09682 -5.9328 19.0817 46.1493 19.0817 -32.9501 GPRESSAVG: 49528500 5.37019 9.5013 44.8113 11.9378 -8.17856 18.4975 47.3306 16.9043 -32.7564 TIMING: 49528500 CPU: 105142, 0.00967695/step Wall: 105142, 0.00967695/step, 1.26741 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49528500 1889.4450 10421.9969 6838.1634 104.1303 -81572.6894 600.8054 0.0000 0.0000 24585.1691 -37132.9792 312.4315 -61718.1483 -36946.4158 310.7407 17.7310 39.7245 350043.7005 -11.2393 -11.8549 LDB: ============= START OF LOAD BALANCING ============== 105148 LDB: ============== END OF LOAD BALANCING =============== 105148 LDB: =============== DONE WITH MIGRATION ================ 105148 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105149 LDB: Largest compute 2527 load 0.041645 is 12.6% of average load 0.329417 LDB: Average compute 0.012458 is 3.8% of average load 0.329417 LDB: TIME 105149 LOAD: AVG 0.329417 MAX 0.353346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105149 LOAD: AVG 0.329417 MAX 0.353346 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105149 LOAD: AVG 0.329417 MAX 0.348526 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105149 LDB: =============== DONE WITH MIGRATION ================ 105149 Info: useSync: 1 useProxySync: 0 PRESSURE: 49529000 -124.507 -76.7871 210.532 -76.7871 60.6793 183.648 210.532 183.648 -568.049 GPRESSURE: 49529000 -52.9144 -3.84663 115.674 -70.6823 141.002 295.718 159.597 181.29 -650.724 PRESSAVG: 49529000 41.7728 -20.4476 28.8241 -20.4476 8.09372 5.01167 28.8241 5.01167 -7.35121 GPRESSAVG: 49529000 41.4988 -20.0181 28.8285 -22.2721 7.73215 5.05412 27.5846 3.76357 -6.46962 TIMING: 49529000 CPU: 105147, 0.00973133/step Wall: 105147, 0.00973133/step, 1.27318 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49529000 1932.7374 10413.4594 6889.9699 87.1813 -81703.0277 821.7720 0.0000 0.0000 24162.4759 -37395.4317 307.0599 -61557.9076 -37215.8927 309.3442 -210.6253 -187.5455 351454.8088 14.1718 14.2538 PRESSURE: 49529500 3.97679 -328.501 9.11405 -328.501 171.835 -288.581 9.11405 -288.581 630.523 GPRESSURE: 49529500 132.376 -271.268 -34.131 -229.719 235.544 -233.763 -38.0483 -277.416 508.022 PRESSAVG: 49529500 15.3018 -4.51978 15.0206 -4.51978 -23.6451 17.3078 15.0206 17.3078 -24.3759 GPRESSAVG: 49529500 16.172 -4.61226 13.0659 -4.07108 -25.2335 18.2182 14.3295 16.3815 -24.1371 TIMING: 49529500 CPU: 105152, 0.00970732/step Wall: 105152, 0.00970732/step, 1.26869 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49529500 1846.8583 10315.3224 6875.0740 80.2198 -81439.1825 637.4335 0.0000 0.0000 24614.0952 -37070.1793 312.7991 -61684.2745 -36892.8117 309.7626 268.7784 291.9806 350483.8421 -10.9064 -11.0662 WRITING COORDINATES TO DCD FILE AT STEP 49530000 WRITING COORDINATES TO RESTART FILE AT STEP 49530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49530000 -211.148 20.4307 -7.26643 20.4307 -230.942 192.611 -7.26643 192.611 -499.962 GPRESSURE: 49530000 -201.477 127.03 -124.655 -15.2654 -133.057 151.286 -31.2375 115.133 -525.326 PRESSAVG: 49530000 54.9394 -64.0263 36.9512 -64.0263 -19.1542 -8.08199 36.9512 -8.08199 24.3793 GPRESSAVG: 49530000 54.1014 -65.0999 39.2879 -63.161 -18.2536 -8.2062 37.1961 -7.19693 23.2086 TIMING: 49530000 CPU: 105157, 0.00975417/step Wall: 105157, 0.00975418/step, 1.27346 hours remaining, 3958.523438 MB of memory 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 1884.3594 10446.1399 6895.9819 91.0054 -81382.9389 615.0761 0.0000 0.0000 24357.0966 -37093.2796 309.5332 -61450.3762 -36915.9854 310.2340 -314.0172 -286.6200 350791.0975 20.0548 19.6854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49530000 PRESSURE: 49530500 115.555 -191.207 -583.23 -191.207 -142.455 -115.46 -583.23 -115.46 10.0637 GPRESSURE: 49530500 153.711 -414.754 -479.794 -144.547 -205.649 -129.554 -520.415 -51.4578 70.377 PRESSAVG: 49530500 54.1517 -53.2503 35.6314 -53.2503 -66.6292 -50.2473 35.6314 -50.2473 4.42139 GPRESSAVG: 49530500 53.6405 -53.2516 36.1119 -52.3306 -68.2327 -50.1497 34.8559 -49.5323 5.17635 TIMING: 49530500 CPU: 105162, 0.00969978/step Wall: 105162, 0.00969978/step, 1.26501 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49530500 1890.0910 10421.5709 6950.7758 75.8509 -81333.6649 641.4479 0.0000 0.0000 24205.1317 -37148.7967 307.6020 -61353.9284 -36971.9982 310.2552 -5.6121 6.1462 351874.7096 -2.6854 -3.1386 LDB: ============= START OF LOAD BALANCING ============== 105164 LDB: ============== END OF LOAD BALANCING =============== 105164 LDB: =============== DONE WITH MIGRATION ================ 105164 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105164 LDB: Largest compute 132 load 0.042594 is 12.9% of average load 0.329144 LDB: Average compute 0.012439 is 3.8% of average load 0.329144 LDB: TIME 105164 LOAD: AVG 0.329144 MAX 0.361353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105164 LOAD: AVG 0.329144 MAX 0.361353 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105164 LOAD: AVG 0.329144 MAX 0.347765 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105164 LDB: =============== DONE WITH MIGRATION ================ 105164 Info: useSync: 1 useProxySync: 0 PRESSURE: 49531000 310.797 -246.063 -357.398 -246.063 210.799 -4.27273 -357.398 -4.27273 135.45 GPRESSURE: 49531000 267.508 23.3861 -352.1 -289.945 162.441 66.3086 -442.528 52.6948 262.295 PRESSAVG: 49531000 35.895 -70.4968 44.7374 -70.4968 -50.2173 -2.71844 44.7374 -2.71844 5.72198 GPRESSAVG: 49531000 36.1509 -71.4785 44.767 -70.6319 -50.5732 -1.53956 43.0312 -3.34714 6.0939 TIMING: 49531000 CPU: 105167, 0.0097713/step Wall: 105167, 0.0097713/step, 1.27298 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49531000 1883.6298 10419.6646 6867.1924 86.0764 -81630.3483 717.4829 0.0000 0.0000 24503.6953 -37152.6068 311.3961 -61656.3021 -36966.2768 309.4221 219.0152 230.7481 349167.2023 -2.8668 -2.7761 PRESSURE: 49531500 422.255 -228.23 229.14 -228.23 150.043 14.5324 229.14 14.5324 584.318 GPRESSURE: 49531500 397.565 -198.508 352.713 -253.733 291.007 -27.8409 73.5371 14.9353 497.313 PRESSAVG: 49531500 -3.32255 -50.6492 40.1999 -50.6492 5.21906 -14.5196 40.1999 -14.5196 -23.5306 GPRESSAVG: 49531500 -2.34525 -50.0956 39.193 -51.4398 6.22656 -12.9229 41.0465 -14.6229 -22.4925 TIMING: 49531500 CPU: 105171, 0.00970528/step Wall: 105171, 0.00970528/step, 1.26303 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49531500 1845.1567 10555.0910 6885.9516 95.1805 -81627.2573 806.7775 0.0000 0.0000 24349.7073 -37089.3927 309.4392 -61439.1000 -36920.0514 310.3418 385.5390 395.2952 348750.7331 -7.2114 -6.2037 PRESSURE: 49532000 343.749 91.849 162.878 91.849 759.113 -148.411 162.878 -148.411 496.067 GPRESSURE: 49532000 383.628 213.044 312.446 222.396 750.203 -172.224 32.8606 -33.3075 525.114 PRESSAVG: 49532000 -65.6986 2.20177 27.0791 2.20177 53.0245 -35.155 27.0791 -35.155 -20.9624 GPRESSAVG: 49532000 -63.9221 3.07842 25.1119 2.10451 53.7624 -33.1969 25.0386 -35.1595 -22.4215 TIMING: 49532000 CPU: 105176, 0.0097133/step Wall: 105176, 0.0097133/step, 1.26273 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49532000 1917.4323 10431.2373 6902.8050 81.0205 -81702.8356 883.0829 0.0000 0.0000 24514.6906 -36972.5670 311.5359 -61487.2576 -36786.6873 311.4150 532.9762 552.9814 349902.8005 -11.2122 -10.8604 LDB: ============= START OF LOAD BALANCING ============== 105179 LDB: ============== END OF LOAD BALANCING =============== 105179 LDB: =============== DONE WITH MIGRATION ================ 105179 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105180 LDB: Largest compute 2504 load 0.042351 is 12.8% of average load 0.329623 LDB: Average compute 0.012484 is 3.8% of average load 0.329623 LDB: TIME 105180 LOAD: AVG 0.329623 MAX 0.35063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105180 LOAD: AVG 0.329623 MAX 0.35063 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105180 LOAD: AVG 0.329623 MAX 0.348824 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105180 LDB: =============== DONE WITH MIGRATION ================ 105180 Info: useSync: 1 useProxySync: 0 PRESSURE: 49532500 -292.638 86.4098 -165.31 86.4098 -643.764 -4.98455 -165.31 -4.98455 -198.534 GPRESSURE: 49532500 -341 0.20594 -170.009 -99.6128 -534.744 -84.7952 -66.8425 77.4359 -209.917 PRESSAVG: 49532500 25.5494 38.7407 47.8982 38.7407 -28.0387 -38.6016 47.8982 -38.6016 3.33175 GPRESSAVG: 49532500 24.1254 39.3066 48.5008 38.4334 -28.7268 -38.6776 48.2176 -39.8917 2.95679 TIMING: 49532500 CPU: 105181, 0.00971159/step Wall: 105181, 0.00971159/step, 1.26116 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49532500 1926.1351 10483.8085 6874.3559 90.5328 -81334.5561 482.5656 0.0000 0.0000 24520.6573 -36956.5009 311.6117 -61477.1582 -36773.5759 311.1077 -378.3116 -361.8869 350773.6864 0.2808 -0.5482 PRESSURE: 49533000 242.422 182.853 -203.691 182.853 452.264 153.962 -203.691 153.962 288.016 GPRESSURE: 49533000 290.248 107.865 -144.749 212.269 464.568 201.83 -314.588 131.523 242.764 PRESSAVG: 49533000 34.5242 71.5638 42.6296 71.5638 -37.2988 -9.06794 42.6296 -9.06794 13.0012 GPRESSAVG: 49533000 33.6788 71.373 43.4691 73.0943 -35.6023 -8.75785 43.2369 -11.0668 12.6256 TIMING: 49533000 CPU: 105186, 0.00970652/step Wall: 105186, 0.00970653/step, 1.25915 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49533000 1863.0242 10504.1370 6912.6027 93.9566 -81715.0640 813.6554 0.0000 0.0000 24574.0912 -36953.5970 312.2907 -61527.6881 -36780.4276 311.6655 327.5676 332.5267 350540.3299 3.4089 3.5674 PRESSURE: 49533500 493.167 66.5076 92.0561 66.5076 225.564 -136.123 92.0561 -136.123 336.924 GPRESSURE: 49533500 494.724 -141.614 44.5918 138.651 322.641 -89.0464 171.634 -99.9341 294.226 PRESSAVG: 49533500 26.5335 36.2673 51.7518 36.2673 -26.9538 -0.916968 51.7518 -0.916968 -1.49985 GPRESSAVG: 49533500 27.2916 38.2131 51.7055 37.0805 -28.7146 -1.50807 52.9131 -0.0604244 -0.733121 TIMING: 49533500 CPU: 105191, 0.00965218/step Wall: 105191, 0.00965218/step, 1.25076 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49533500 1870.1721 10414.9287 6899.7903 78.0483 -81705.7128 886.8837 0.0000 0.0000 24560.4076 -36995.4822 312.1169 -61555.8899 -36815.8756 311.1063 351.8849 370.5304 350684.6326 -0.6400 -0.7187 LDB: ============= START OF LOAD BALANCING ============== 105195 LDB: ============== END OF LOAD BALANCING =============== 105195 LDB: =============== DONE WITH MIGRATION ================ 105195 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105195 LDB: Largest compute 2514 load 0.042143 is 12.8% of average load 0.329719 LDB: Average compute 0.012411 is 3.8% of average load 0.329719 LDB: TIME 105195 LOAD: AVG 0.329719 MAX 0.354872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105195 LOAD: AVG 0.329719 MAX 0.354872 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105195 LOAD: AVG 0.329719 MAX 0.349345 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105195 LDB: =============== DONE WITH MIGRATION ================ 105195 Info: useSync: 1 useProxySync: 0 PRESSURE: 49534000 -355.736 -3.75971 356.161 -3.75971 -19.5169 -187.203 356.161 -187.203 -429.72 GPRESSURE: 49534000 -293.723 2.83706 255.715 -150.555 -57.4491 -254.676 396.571 -151.798 -400.684 PRESSAVG: 49534000 2.92382 17.7515 -51.8194 17.7515 -39.3379 -73.2436 -51.8194 -73.2436 -8.62171 GPRESSAVG: 49534000 3.56423 15.8768 -53.7733 16.481 -39.6063 -74.2708 -51.6999 -74.0871 -8.72296 TIMING: 49534000 CPU: 105196, 0.00969773/step Wall: 105196, 0.00969773/step, 1.25532 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49534000 1937.6508 10474.1397 6853.4410 106.4802 -80971.2822 416.3818 0.0000 0.0000 24471.8416 -36711.3471 310.9913 -61183.1888 -36534.6931 310.7598 -268.3242 -250.6189 350780.9351 -15.0119 -14.9217 PRESSURE: 49534500 111.37 -235.146 285.253 -235.146 410.081 -154.748 285.253 -154.748 -226.639 GPRESSURE: 49534500 120.054 -216.715 292.69 -91.7606 395.891 -229.12 262.814 -100.267 -159.427 PRESSAVG: 49534500 11.7597 27.4863 8.49211 27.4863 4.04034 -22.9315 8.49211 -22.9315 -22.0444 GPRESSAVG: 49534500 9.5965 27.595 8.3835 27.4546 4.22179 -22.448 5.73329 -23.923 -21.6026 TIMING: 49534500 CPU: 105201, 0.00965377/step Wall: 105201, 0.00965377/step, 1.24829 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49534500 1933.0643 10414.8528 6861.1673 90.8478 -81463.3229 730.5156 0.0000 0.0000 24355.1039 -37077.7711 309.5078 -61432.8751 -36905.0533 311.5799 98.2707 118.8393 351381.7293 -2.0814 -2.5948 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 1040.43 -65.7794 39.1426 -65.7794 384.4 -27.55 39.1426 -27.55 466.81 GPRESSURE: 49535000 942.389 16.3045 70.3686 -106.587 410.011 208.888 -72.9224 -124.449 639.253 PRESSAVG: 49535000 59.0097 -4.8569 19.7684 -4.8569 -13.1127 0.91986 19.7684 0.91986 34.4393 GPRESSAVG: 49535000 61.4871 -2.86553 17.0556 -4.57261 -13.8126 0.924517 21.6049 3.13091 34.8087 TIMING: 49535000 CPU: 105205, 0.00965241/step Wall: 105205, 0.00965241/step, 1.24677 hours remaining, 3958.523438 MB of memory 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 1884.1071 10346.5006 6902.7512 103.4948 -81808.7583 980.6636 0.0000 0.0000 24521.4841 -37069.7570 311.6222 -61591.2411 -36895.6355 309.7028 630.5465 663.8843 350303.7808 26.7788 27.4944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49535000 LDB: ============= START OF LOAD BALANCING ============== 105210 LDB: ============== END OF LOAD BALANCING =============== 105210 LDB: =============== DONE WITH MIGRATION ================ 105210 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105211 LDB: Largest compute 2527 load 0.044640 is 13.6% of average load 0.328664 LDB: Average compute 0.012402 is 3.8% of average load 0.328664 LDB: TIME 105211 LOAD: AVG 0.328664 MAX 0.356387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105211 LOAD: AVG 0.328664 MAX 0.356387 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105211 LOAD: AVG 0.328664 MAX 0.347836 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105211 LDB: =============== DONE WITH MIGRATION ================ 105211 Info: useSync: 1 useProxySync: 0 PRESSURE: 49535500 -468.439 61.604 59.732 61.604 143.241 203.423 59.732 203.423 -640.505 GPRESSURE: 49535500 -553.799 -134.645 43.135 79.3922 230.824 34.8609 -12.8887 179.16 -549.009 PRESSAVG: 49535500 49.651 -1.71404 39.4199 -1.71404 -74.7304 -34.9979 39.4199 -34.9979 -22.962 GPRESSAVG: 49535500 49.125 -2.65031 39.7428 -3.61585 -75.0885 -35.0999 40.3732 -36.5068 -22.1298 TIMING: 49535500 CPU: 105210, 0.00973062/step Wall: 105210, 0.00973062/step, 1.25552 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49535500 1896.3457 10389.9186 6877.7921 90.1892 -81756.7657 903.6265 0.0000 0.0000 24573.5623 -37025.3314 312.2840 -61598.8937 -36853.8622 310.4835 -321.9009 -290.6613 351863.8490 -16.0138 -16.0311 PRESSURE: 49536000 -255.064 91.7854 321.399 91.7854 169.901 -147.648 321.399 -147.648 -281.851 GPRESSURE: 49536000 -142.285 50.2847 233.033 -67.8878 136.203 -414.333 332.905 22.0897 -292.023 PRESSAVG: 49536000 26.8386 -2.4207 19.0775 -2.4207 -43.2397 -59.8354 19.0775 -59.8354 16.5316 GPRESSAVG: 49536000 27.7723 -2.08998 19.7788 -2.4536 -43.0403 -62.1237 20.0293 -59.4454 17.0163 TIMING: 49536000 CPU: 105215, 0.00968859/step Wall: 105215, 0.00968859/step, 1.24875 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49536000 1948.3909 10449.0158 6866.5374 85.8952 -81536.7054 755.8285 0.0000 0.0000 24506.4705 -36924.5671 311.4314 -61431.0376 -36756.9992 310.2477 -122.3382 -99.3682 350186.6875 0.0435 0.5828 PRESSURE: 49536500 193.878 -17.9683 -233.116 -17.9683 64.8554 116.286 -233.116 116.286 -656.059 GPRESSURE: 49536500 194.664 -31.3424 -207.409 -18.1103 91.1167 10.7158 -348.921 87.6722 -606.566 PRESSAVG: 49536500 27.5407 -2.5779 46.4498 -2.5779 -11.2244 -72.4547 46.4498 -72.4547 5.64975 GPRESSAVG: 49536500 27.9586 -2.01973 46.9547 -4.06579 -12.6371 -71.8486 44.6897 -72.715 4.79418 TIMING: 49536500 CPU: 105220, 0.00971711/step Wall: 105220, 0.00971711/step, 1.25108 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49536500 1917.0482 10444.0762 6861.3558 91.7962 -81411.7492 541.8260 0.0000 0.0000 24271.5010 -37284.1459 308.4454 -61555.6469 -37106.5035 310.0079 -132.4418 -106.9283 350156.5932 7.3220 6.7052 LDB: ============= START OF LOAD BALANCING ============== 105226 LDB: ============== END OF LOAD BALANCING =============== 105226 LDB: =============== DONE WITH MIGRATION ================ 105226 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105226 LDB: Largest compute 140 load 0.040919 is 12.4% of average load 0.329889 LDB: Average compute 0.012454 is 3.8% of average load 0.329889 LDB: TIME 105226 LOAD: AVG 0.329889 MAX 0.361221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105226 LOAD: AVG 0.329889 MAX 0.361221 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105226 LOAD: AVG 0.329889 MAX 0.349166 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105226 LDB: =============== DONE WITH MIGRATION ================ 105226 Info: useSync: 1 useProxySync: 0 PRESSURE: 49537000 245.135 135.196 125.312 135.196 -589.901 -255.551 125.312 -255.551 -460.155 GPRESSURE: 49537000 99.8766 197.641 155.934 109.452 -493.623 -325.206 11.89 -368.183 -370.295 PRESSAVG: 49537000 95.9106 20.8146 24.6118 20.8146 -61.5745 -30.4846 24.6118 -30.4846 -3.51259 GPRESSAVG: 49537000 94.6849 20.8141 24.712 20.6622 -61.441 -29.9901 25.3911 -30.4274 -1.94697 TIMING: 49537000 CPU: 105225, 0.00980559/step Wall: 105225, 0.00980559/step, 1.26111 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49537000 1920.5044 10411.5528 6899.9860 92.4983 -81706.0582 687.5331 0.0000 0.0000 24452.5152 -37241.4683 310.7457 -61693.9835 -37060.2324 309.4510 -268.3071 -254.6803 350645.6354 10.2745 10.4323 PRESSURE: 49537500 -289.004 -422.733 -87.2735 -422.733 -944.88 -117.37 -87.2735 -117.37 -86.1708 GPRESSURE: 49537500 -329.527 -435.66 -98.1034 -190.124 -816.152 -133.643 34.5578 -137.876 -87.2003 PRESSAVG: 49537500 -31.0729 -1.55264 78.6885 -1.55264 -25.4994 -85.3154 78.6885 -85.3154 -18.8344 GPRESSAVG: 49537500 -31.317 -0.798331 80.3938 -0.736729 -25.9766 -85.8982 80.0532 -84.7792 -18.368 TIMING: 49537500 CPU: 105230, 0.00966251/step Wall: 105230, 0.00966251/step, 1.24136 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49537500 1962.1182 10452.1535 6843.7766 82.3493 -81240.8848 411.5725 0.0000 0.0000 24667.0445 -36821.8702 313.4720 -61488.9147 -36646.7294 310.1448 -440.0183 -410.9596 351630.0368 -25.1356 -25.2205 PRESSURE: 49538000 78.4 -222.851 238.748 -222.851 -160.86 248.844 238.748 248.844 589.236 GPRESSURE: 49538000 194.05 -20.3167 195.937 -104.294 -83.3061 109.338 -37.1143 244.773 426.943 PRESSAVG: 49538000 25.646 -30.6552 42.017 -30.6552 -18.627 -48.0637 42.017 -48.0637 -14.8173 GPRESSAVG: 49538000 26.2551 -30.5968 39.921 -29.8314 -17.9699 -49.5336 40.2552 -46.1555 -14.465 TIMING: 49538000 CPU: 105235, 0.00970885/step Wall: 105235, 0.00970885/step, 1.24597 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49538000 1908.2421 10488.3874 6921.9878 89.9428 -81549.5075 768.4417 0.0000 0.0000 24419.3568 -36953.1490 310.3244 -61372.5058 -36774.2986 311.5902 168.9254 179.2290 349848.0700 -2.5994 -2.0599 PRESSURE: 49538500 -249.536 -57.3155 -29.8155 -57.3155 24.579 627.096 -29.8155 627.096 78.5098 GPRESSURE: 49538500 -98.9868 -161.597 193.391 -104.868 57.8803 457.383 -148.94 722.012 -18.2882 PRESSAVG: 49538500 -8.78841 -12.7087 6.89109 -12.7087 -82.5806 36.2531 6.89109 36.2531 -28.7291 GPRESSAVG: 49538500 -7.18302 -11.7143 5.83074 -12.5346 -85.6414 34.512 5.86572 34.266 -28.9567 TIMING: 49538500 CPU: 105239, 0.00975751/step Wall: 105239, 0.00975751/step, 1.25086 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49538500 1912.6277 10504.0878 6933.7660 77.9381 -81884.4219 688.5368 0.0000 0.0000 24531.6394 -37235.8260 311.7513 -61767.4654 -37058.1727 310.9356 -48.8158 -19.7982 350467.3991 -40.0327 -40.5937 LDB: ============= START OF LOAD BALANCING ============== 105242 LDB: ============== END OF LOAD BALANCING =============== 105242 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 105242 LDB: ============= START OF LOAD BALANCING ============== 105242 LDB: Largest compute 100 load 0.047560 is 14.4% of average load 0.330400 LDB: Average compute 0.012455 is 3.8% of average load 0.330400 LDB: TIME 105242 LOAD: AVG 0.3304 MAX 0.353551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105242 LOAD: AVG 0.3304 MAX 0.353551 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105242 LOAD: AVG 0.3304 MAX 0.349128 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105242 LDB: =============== DONE WITH MIGRATION ================ 105242 Info: useSync: 1 useProxySync: 0 PRESSURE: 49539000 -582.055 137.61 -94.2619 137.61 -606.216 84.867 -94.2619 84.867 -471.626 GPRESSURE: 49539000 -451.488 28.3148 16.9804 37.1354 -523.013 222.462 2.40414 101.042 -589.735 PRESSAVG: 49539000 -7.30583 -2.34385 70.8885 -2.34385 19.3812 51.6488 70.8885 51.6488 -15.9125 GPRESSAVG: 49539000 -6.85311 -0.92189 70.378 -4.39934 19.5446 51.3912 71.2769 52.1028 -16.7129 TIMING: 49539000 CPU: 105244, 0.00973733/step Wall: 105244, 0.00973733/step, 1.24692 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49539000 1907.0045 10368.0324 6875.9631 89.0606 -81571.6860 606.8254 0.0000 0.0000 24510.2035 -37214.5966 311.4789 -61724.8001 -37032.5975 310.9604 -553.2990 -521.4119 351420.0810 -1.2791 -1.3405 PRESSURE: 49539500 -179.603 -74.5301 -61.693 -74.5301 277.859 -147.886 -61.693 -147.886 109.504 GPRESSURE: 49539500 -104.936 214.781 -67.8581 -192.029 351.1 -197.403 33.1957 3.61248 48.2216 PRESSAVG: 49539500 22.3482 -4.84446 -13.7592 -4.84446 -10.1497 6.30814 -13.7592 6.30814 10.76 GPRESSAVG: 49539500 21.3909 -6.71533 -13.8995 -1.41098 -9.75726 6.70358 -14.7974 5.36846 12.4573 TIMING: 49539500 CPU: 105249, 0.00965832/step Wall: 105249, 0.00965832/step, 1.23546 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49539500 1842.1262 10528.0412 6863.0378 99.3507 -81392.9716 532.4903 0.0000 0.0000 24434.3577 -37093.5676 310.5150 -61527.9253 -36923.2355 310.7998 69.2533 98.1286 349635.3176 7.6529 8.0303 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 -666.408 -95.1804 -249.293 -95.1804 -435.21 170.081 -249.293 170.081 39.4934 GPRESSURE: 49540000 -757.939 -268.692 -154.205 -27.7856 -409.352 91.2824 -281.912 132.05 127.184 PRESSAVG: 49540000 -19.8303 19.8278 76.9155 19.8278 -34.601 -83.3537 76.9155 -83.3537 2.99859 GPRESSAVG: 49540000 -19.3091 21.3151 78.0383 18.6741 -32.0419 -84.2653 77.531 -83.5122 1.66493 TIMING: 49540000 CPU: 105254, 0.00974429/step Wall: 105254, 0.00974429/step, 1.2451 hours remaining, 3958.523438 MB of memory 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 1903.0804 10458.4658 6890.0192 96.5741 -81429.7254 671.8169 0.0000 0.0000 24349.6475 -37060.1215 309.4385 -61409.7690 -36881.3093 309.8243 -354.0415 -346.7023 350550.7935 -17.1442 -16.5620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49540000 LDB: ============= START OF LOAD BALANCING ============== 105257 LDB: ============== END OF LOAD BALANCING =============== 105257 LDB: =============== DONE WITH MIGRATION ================ 105257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105257 LDB: Largest compute 2527 load 0.048400 is 14.7% of average load 0.329055 LDB: Average compute 0.012449 is 3.8% of average load 0.329055 LDB: TIME 105257 LOAD: AVG 0.329055 MAX 0.3516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105257 LOAD: AVG 0.329055 MAX 0.3516 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105257 LOAD: AVG 0.329055 MAX 0.348639 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105258 LDB: =============== DONE WITH MIGRATION ================ 105258 Info: useSync: 1 useProxySync: 0 PRESSURE: 49540500 -505.332 139.886 -116.583 139.886 64.2429 46.747 -116.583 46.747 898.211 GPRESSURE: 49540500 -336.473 8.3273 -122.162 164.534 -97.4207 85.3395 -334.992 -98.2439 934.793 PRESSAVG: 49540500 -13.5949 -10.5428 -11.1038 -10.5428 -62.7415 -21.1481 -11.1038 -21.1481 49.9785 GPRESSAVG: 49540500 -14.0018 -10.0903 -10.8006 -10.7909 -61.8041 -21.8799 -9.0465 -18.5149 49.2813 TIMING: 49540500 CPU: 105259, 0.00969624/step Wall: 105259, 0.00969624/step, 1.23762 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49540500 1923.0767 10385.1594 6819.4204 89.7575 -81508.9438 775.5910 0.0000 0.0000 24452.0282 -37063.9106 310.7396 -61515.9388 -36888.2623 310.1834 152.3740 166.9665 350880.1362 -8.7860 -8.8416 PRESSURE: 49541000 -339.736 -325.658 -97.386 -325.658 -547.067 210.674 -97.386 210.674 18.8777 GPRESSURE: 49541000 -265.372 -254.637 -11.3181 -154.595 -618.793 -56.7892 -63.6296 117.06 32.1406 PRESSAVG: 49541000 23.5743 42.3036 61.4263 42.3036 -23.8252 3.5056 61.4263 3.5056 6.07578 GPRESSAVG: 49541000 23.4787 42.547 59.6333 42.2762 -24.132 5.00744 61.2117 4.90802 5.72945 TIMING: 49541000 CPU: 105264, 0.0096076/step Wall: 105264, 0.0096076/step, 1.22497 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49541000 1915.7902 10501.0135 6906.2841 93.4535 -81471.2149 647.3255 0.0000 0.0000 24336.8669 -37070.4813 309.2761 -61407.3482 -36900.8882 310.0047 -289.3082 -284.0081 351385.2924 1.9416 1.6921 PRESSURE: 49541500 -401.901 61.6675 103.576 61.6675 -352.531 -165.636 103.576 -165.636 -557.406 GPRESSURE: 49541500 -377.22 102.612 165.236 -24.6691 -405.207 -119.816 168.816 32.6322 -488.466 PRESSAVG: 49541500 56.8545 35.2557 19.5043 35.2557 -73.7534 -4.1774 19.5043 -4.1774 13.5102 GPRESSAVG: 49541500 55.9519 34.925 19.2205 35.6439 -72.0752 -4.29322 18.7133 -1.89053 15.7395 TIMING: 49541500 CPU: 105268, 0.00970431/step Wall: 105268, 0.00970431/step, 1.23595 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49541500 1886.7147 10489.5328 6889.2846 91.1552 -81766.4146 793.7494 0.0000 0.0000 24428.3320 -37187.6459 310.4384 -61615.9780 -37008.6606 310.5578 -437.2793 -423.6311 351582.3139 -1.1296 -0.1280 LDB: ============= START OF LOAD BALANCING ============== 105273 LDB: ============== END OF LOAD BALANCING =============== 105273 LDB: =============== DONE WITH MIGRATION ================ 105273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105273 LDB: Largest compute 2503 load 0.042875 is 13.0% of average load 0.330614 LDB: Average compute 0.012470 is 3.8% of average load 0.330614 LDB: TIME 105273 LOAD: AVG 0.330614 MAX 0.360835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105273 LOAD: AVG 0.330614 MAX 0.360835 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105273 LOAD: AVG 0.330614 MAX 0.350249 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105273 LDB: =============== DONE WITH MIGRATION ================ 105273 Info: useSync: 1 useProxySync: 0 PRESSURE: 49542000 510.853 140.469 -145.772 140.469 -110.745 -525.882 -145.772 -525.882 -278.273 GPRESSURE: 49542000 655.264 107.812 -284.267 -17.1699 -112.03 -459.912 -42.3617 -473.466 -337.364 PRESSAVG: 49542000 51.0744 16.6694 33.4111 16.6694 -59.0931 -28.5694 33.4111 -28.5694 17.0541 GPRESSAVG: 49542000 50.89 15.2909 33.7328 17.6193 -58.7111 -28.3918 37.1316 -29.4177 16.7113 TIMING: 49542000 CPU: 105273, 0.00967831/step Wall: 105273, 0.00967831/step, 1.2313 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49542000 1941.6475 10465.1121 6899.1871 89.5651 -81700.9617 719.0443 0.0000 0.0000 24456.5766 -37129.8290 310.7974 -61586.4056 -36955.1599 310.1350 40.6116 68.6233 349984.1006 3.0118 2.9634 PRESSURE: 49542500 624.629 163.643 -83.3739 163.643 325.736 108.765 -83.3739 108.765 244.548 GPRESSURE: 49542500 603.195 209.722 -164.98 25.9661 337.381 100.022 33.2264 186.175 377.506 PRESSAVG: 49542500 -1.91233 53.0061 62.5294 53.0061 -41.2763 -78.9828 62.5294 -78.9828 8.17846 GPRESSAVG: 49542500 1.01361 51.8979 61.5461 52.0863 -41.4692 -78.8964 63.2375 -79.3346 6.71984 TIMING: 49542500 CPU: 105278, 0.00969668/step Wall: 105278, 0.00969668/step, 1.23229 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49542500 1910.8208 10301.0993 6884.5717 101.9603 -81932.2091 970.2573 0.0000 0.0000 24433.7078 -37329.7918 310.5067 -61763.4996 -37147.2743 309.7398 398.3042 439.3609 348802.5785 -11.6700 -11.2453 PRESSURE: 49543000 503.567 97.574 -225.233 97.574 394.956 -427.95 -225.233 -427.95 -169.549 GPRESSURE: 49543000 625.008 33.4934 -236.693 169.383 323.267 -370.852 -52.2066 -210.718 -162.95 PRESSAVG: 49543000 -0.656239 -0.87118 34.9321 -0.87118 -7.37184 -48.4531 34.9321 -48.4531 15.8486 GPRESSAVG: 49543000 -0.179387 -1.77857 34.123 -1.3599 -9.12858 -49.2331 34.8785 -46.2699 15.9937 TIMING: 49543000 CPU: 105283, 0.00972205/step Wall: 105283, 0.00972205/step, 1.23416 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49543000 1882.0371 10445.3495 6896.3061 84.0143 -81782.1188 848.9126 0.0000 0.0000 24319.7273 -37305.7718 309.0583 -61625.4991 -37136.1964 310.0020 242.9917 261.7749 350790.9415 2.6069 2.2286 LDB: ============= START OF LOAD BALANCING ============== 105288 LDB: ============== END OF LOAD BALANCING =============== 105288 LDB: =============== DONE WITH MIGRATION ================ 105288 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105289 LDB: Largest compute 100 load 0.047005 is 14.2% of average load 0.330591 LDB: Average compute 0.012464 is 3.8% of average load 0.330591 LDB: TIME 105289 LOAD: AVG 0.330591 MAX 0.361294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105289 LOAD: AVG 0.330591 MAX 0.361294 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105289 LOAD: AVG 0.330591 MAX 0.349653 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105289 LDB: =============== DONE WITH MIGRATION ================ 105289 Info: useSync: 1 useProxySync: 0 PRESSURE: 49543500 7.78028 -284.663 106.913 -284.663 32.3145 -249.945 106.913 -249.945 849.515 GPRESSURE: 49543500 175.749 -342.508 137.815 -236.502 -39.1636 -261.965 122.386 -88.2889 806.131 PRESSAVG: 49543500 18.6358 -33.9784 17.3656 -33.9784 -51.2266 -30.9186 17.3656 -30.9186 18.0339 GPRESSAVG: 49543500 17.3869 -32.3242 18.4262 -34.1134 -51.3084 -31.6281 17.3975 -31.3698 15.6406 TIMING: 49543500 CPU: 105288, 0.00977747/step Wall: 105288, 0.00977747/step, 1.23984 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49543500 1865.7870 10398.4597 6885.0635 82.8072 -81632.6692 876.0803 0.0000 0.0000 24440.3333 -37084.1383 310.5909 -61524.4716 -36905.7496 309.8849 296.5365 314.2386 350189.6861 -4.8523 -6.0936 PRESSURE: 49544000 194.068 -30.3463 117.349 -30.3463 28.4586 -388.288 117.349 -388.288 103.715 GPRESSURE: 49544000 82.2755 -105.049 186.59 -12.4422 -8.18144 -280.689 -48.6525 -362.086 242.16 PRESSAVG: 49544000 74.9698 -34.6691 61.1051 -34.6691 -85.9779 -72.9994 61.1051 -72.9994 -5.20837 GPRESSAVG: 49544000 73.7854 -32.962 62.6362 -34.024 -85.7813 -74.0951 60.497 -71.9252 -5.56188 TIMING: 49544000 CPU: 105293, 0.00976089/step Wall: 105293, 0.00976089/step, 1.23638 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49544000 1957.3502 10449.6463 6872.7997 84.0428 -81394.2618 704.9000 0.0000 0.0000 24230.0707 -37095.4522 307.9189 -61325.5229 -36922.9139 310.6055 108.7470 105.4179 351360.4119 -5.4055 -5.8526 PRESSURE: 49544500 141.256 -64.7205 -73.0589 -64.7205 -834.946 -417.123 -73.0589 -417.123 -359.224 GPRESSURE: 49544500 12.0333 -148.055 -68.4985 -87.2252 -771.896 -438.832 -108.093 -274.826 -230.347 PRESSAVG: 49544500 46.5787 -32.2863 -3.04553 -32.2863 -61.5689 -33.5513 -3.04553 -33.5513 8.91343 GPRESSAVG: 49544500 45.7619 -32.8322 -3.32101 -31.6561 -62.4324 -36.1 -3.08721 -32.4092 8.88913 TIMING: 49544500 CPU: 105298, 0.00970222/step Wall: 105298, 0.00970222/step, 1.2276 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49544500 1879.1236 10472.4925 6903.9154 102.2912 -81269.8420 374.4427 0.0000 0.0000 24353.2625 -37184.3142 309.4844 -61537.5766 -37004.7512 310.2107 -350.9714 -330.0697 350635.9148 -2.0256 -2.5938 LDB: ============= START OF LOAD BALANCING ============== 105304 LDB: ============== END OF LOAD BALANCING =============== 105304 LDB: =============== DONE WITH MIGRATION ================ 105304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105304 LDB: Largest compute 2527 load 0.049003 is 14.8% of average load 0.331704 LDB: Average compute 0.012454 is 3.8% of average load 0.331704 LDB: TIME 105304 LOAD: AVG 0.331704 MAX 0.358643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105304 LOAD: AVG 0.331704 MAX 0.358643 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105304 LOAD: AVG 0.331704 MAX 0.351088 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105304 LDB: =============== DONE WITH MIGRATION ================ 105304 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 -372.72 50.1812 217.147 50.1812 -572.928 471.701 217.147 471.701 -539.584 GPRESSURE: 49545000 -326.37 132.4 201.901 -53.0093 -621.469 303.807 262.752 539.75 -514.318 PRESSAVG: 49545000 27.0722 -7.92918 0.194713 -7.92918 48.0536 26.6169 0.194713 26.6169 1.07944 GPRESSAVG: 49545000 26.2026 -7.37637 -1.42026 -8.06371 46.8253 26.4362 1.97838 27.8592 2.16624 TIMING: 49545000 CPU: 105303, 0.00981/step Wall: 105303, 0.00981/step, 1.23988 hours remaining, 3958.523438 MB of memory 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 1906.0125 10397.8998 6837.2389 80.1506 -80995.3095 302.0620 0.0000 0.0000 24457.9953 -37013.9503 310.8154 -61471.9456 -36824.5350 309.9814 -495.0771 -487.3858 351719.0520 25.4017 25.0647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49545000 PRESSURE: 49545500 -468.091 -348.332 41.1877 -348.332 -377.535 68.253 41.1877 68.253 292.643 GPRESSURE: 49545500 -447.035 -227.103 73.2136 -220.418 -308.561 163.425 94.3202 -140.015 300.737 PRESSAVG: 49545500 -13.3856 -34.7414 -34.7613 -34.7414 -5.03915 -7.11105 -34.7613 -7.11105 22.8868 GPRESSAVG: 49545500 -15.173 -34.9013 -33.2903 -34.2351 -5.16662 -6.19098 -35.2352 -7.77131 23.4655 TIMING: 49545500 CPU: 105307, 0.00965537/step Wall: 105307, 0.00965537/step, 1.21899 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49545500 1888.6167 10439.8636 6880.7913 95.4358 -80977.6417 471.0918 0.0000 0.0000 24524.0742 -36677.7683 311.6551 -61201.8426 -36491.0872 311.9675 -184.3274 -151.6195 352638.7748 1.4873 1.0419 PRESSURE: 49546000 286.231 -465.581 -160.558 -465.581 379.826 120.611 -160.558 120.611 0.241176 GPRESSURE: 49546000 309.764 -406.156 -191.886 -372.728 314.068 54.8602 -66.4165 294.93 64.4215 PRESSAVG: 49546000 -23.2709 -15.0609 -36.8502 -15.0609 -27.4605 23.718 -36.8502 23.718 -20.3598 GPRESSAVG: 49546000 -21.9974 -14.9987 -38.1448 -14.6735 -28.6567 22.8393 -37.7972 23.2638 -22.6827 TIMING: 49546000 CPU: 105312, 0.00963473/step Wall: 105312, 0.00963473/step, 1.21505 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49546000 1888.7103 10445.4114 6826.7603 89.3332 -81086.9769 555.2949 0.0000 0.0000 24606.1756 -36675.2911 312.6985 -61281.4667 -36475.8451 311.9502 222.0994 229.4177 351298.1363 -23.6971 -24.4456 PRESSURE: 49546500 192.093 8.1922 -10.1819 8.1922 219.09 43.6746 -10.1819 43.6746 -346.161 GPRESSURE: 49546500 192.04 -158.907 -99.4946 49.728 151.23 119.381 88.6813 -57.3075 -220.458 PRESSAVG: 49546500 7.71411 -12.8661 19.7761 -12.8661 -12.9604 50.3457 19.7761 50.3457 6.32132 GPRESSAVG: 49546500 7.51226 -11.3282 19.3868 -15.7563 -15.2014 51.7293 19.2906 50.5411 5.31004 TIMING: 49546500 CPU: 105317, 0.00971435/step Wall: 105317, 0.00971435/step, 1.22374 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49546500 1907.9293 10527.9660 6846.7519 104.3100 -81047.8785 557.6399 0.0000 0.0000 24384.2142 -36719.0672 309.8778 -61103.2814 -36547.5679 312.1838 21.6742 40.9372 351545.0739 0.3583 -0.7930 LDB: ============= START OF LOAD BALANCING ============== 105319 LDB: ============== END OF LOAD BALANCING =============== 105319 LDB: =============== DONE WITH MIGRATION ================ 105319 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105320 LDB: Largest compute 2808 load 0.043593 is 13.3% of average load 0.328733 LDB: Average compute 0.012404 is 3.8% of average load 0.328733 LDB: TIME 105320 LOAD: AVG 0.328733 MAX 0.356418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105320 LOAD: AVG 0.328733 MAX 0.356418 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105320 LOAD: AVG 0.328733 MAX 0.347858 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105320 LDB: =============== DONE WITH MIGRATION ================ 105320 Info: useSync: 1 useProxySync: 0 PRESSURE: 49547000 368.823 -225.764 0.672693 -225.764 -421.311 84.3628 0.672693 84.3628 32.0625 GPRESSURE: 49547000 306.89 -243.638 116.824 -20.0923 -342.582 91.7145 -115.939 233.532 89.8672 PRESSAVG: 49547000 -1.80618 -19.7135 -11.2551 -19.7135 53.3166 -6.46871 -11.2551 -6.46871 15.1487 GPRESSAVG: 49547000 -2.91157 -22.494 -11.5006 -19.1288 54.205 -7.81444 -11.3585 -9.83577 14.3729 TIMING: 49547000 CPU: 105322, 0.00966765/step Wall: 105322, 0.00966765/step, 1.21651 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49547000 1933.2020 10497.0887 6793.6268 90.8403 -81552.7028 807.4982 0.0000 0.0000 24551.7325 -36878.7142 312.0066 -61430.4467 -36704.3400 311.1614 -6.8085 18.0585 351093.6718 22.2197 21.8888 PRESSURE: 49547500 62.3271 -32.5506 66.4179 -32.5506 -383.442 164.925 66.4179 164.925 -81.1599 GPRESSURE: 49547500 -27.6377 -18.4396 -71.7928 -95.7922 -258.192 192.219 151.773 14.5284 -74.7934 PRESSAVG: 49547500 -12.5216 35.4567 9.53627 35.4567 -49.5044 58.3256 9.53627 58.3256 8.38857 GPRESSAVG: 49547500 -12.572 35.5376 10.1709 35.7069 -49.733 56.5405 8.04942 57.2348 8.17968 TIMING: 49547500 CPU: 105327, 0.00963675/step Wall: 105327, 0.00963675/step, 1.21129 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49547500 1974.1816 10372.2775 6805.0844 88.2394 -81426.2132 798.8424 0.0000 0.0000 24474.9487 -36912.6391 311.0308 -61387.5878 -36737.9041 310.6838 -134.0918 -120.2076 353331.1576 -17.8791 -18.0418 PRESSURE: 49548000 21.1185 100.746 -95.293 100.746 -290.084 -167.244 -95.293 -167.244 145.015 GPRESSURE: 49548000 5.36394 88.2061 -41.28 107.755 -284.543 -183.106 73.4828 -178.974 221.874 PRESSAVG: 49548000 56.7599 -24.5771 -34.7792 -24.5771 -79.2039 -43.3993 -34.7792 -43.3993 -12.4195 GPRESSAVG: 49548000 56.6526 -22.7437 -33.6638 -24.2182 -79.3438 -44.0962 -34.4444 -41.6093 -12.7633 TIMING: 49548000 CPU: 105332, 0.00964717/step Wall: 105332, 0.00964717/step, 1.21126 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49548000 1906.2432 10482.9361 6880.1327 77.8694 -81350.7333 475.2876 0.0000 0.0000 24266.5366 -37261.7277 308.3823 -61528.2643 -37090.5035 309.7024 -41.3171 -19.1017 351271.8303 -11.6212 -11.8181 LDB: ============= START OF LOAD BALANCING ============== 105335 LDB: ============== END OF LOAD BALANCING =============== 105335 LDB: =============== DONE WITH MIGRATION ================ 105335 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105335 LDB: Largest compute 2527 load 0.045013 is 13.7% of average load 0.329401 LDB: Average compute 0.012428 is 3.8% of average load 0.329401 LDB: TIME 105335 LOAD: AVG 0.329401 MAX 0.359992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105335 LOAD: AVG 0.329401 MAX 0.359992 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105335 LOAD: AVG 0.329401 MAX 0.347651 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105335 LDB: =============== DONE WITH MIGRATION ================ 105335 Info: useSync: 1 useProxySync: 0 PRESSURE: 49548500 -306.303 -44.7391 -127.536 -44.7391 40.7462 35.8503 -127.536 35.8503 -197.038 GPRESSURE: 49548500 -277.46 -49.7282 -226.422 -139.144 26.4881 58.7727 11.9306 -67.0164 -59.0727 PRESSAVG: 49548500 79.9637 43.7421 -15.0497 43.7421 -44.7091 29.8716 -15.0497 29.8716 15.2078 GPRESSAVG: 49548500 82.7759 45.4341 -16.9652 45.9947 -44.7014 28.129 -12.2014 28.7563 15.1136 TIMING: 49548500 CPU: 105336, 0.00963695/step Wall: 105336, 0.00963695/step, 1.20863 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49548500 1898.7696 10384.0257 6906.9428 93.9356 -81175.9463 504.3096 0.0000 0.0000 24291.5961 -37096.3669 308.7008 -61387.9631 -36919.6453 308.8461 -154.1983 -103.3481 351007.6305 16.8208 17.7294 PRESSURE: 49549000 -340.567 -51.6144 -204.232 -51.6144 100.727 98.5122 -204.232 98.5122 305.654 GPRESSURE: 49549000 -123.904 71.1537 -32.6195 -93.3254 109.56 -53.0264 -113.603 11.7594 163.693 PRESSAVG: 49549000 25.9121 23.0128 26.7749 23.0128 8.05226 20.6399 26.7749 20.6399 23.1535 GPRESSAVG: 49549000 24.5591 22.8733 28.7866 23.1189 7.90502 22.9475 26.2496 20.368 23.4553 TIMING: 49549000 CPU: 105341, 0.00970061/step Wall: 105341, 0.00970061/step, 1.21527 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49549000 1882.8880 10401.2096 6855.3318 86.1407 -81722.3606 809.6033 0.0000 0.0000 24345.6568 -37341.5303 309.3878 -61687.1871 -37163.9444 309.5079 21.9381 49.7831 350939.8276 19.0393 18.6398 PRESSURE: 49549500 312.835 -117.35 219.764 -117.35 -373.276 -102.269 219.764 -102.269 -476.015 GPRESSURE: 49549500 219.282 -287.164 45.8279 -126.046 -304.126 -85.8137 91.736 -30.2519 -334.123 PRESSAVG: 49549500 -5.87651 -19.4723 -5.50537 -19.4723 -9.27112 47.3877 -5.50537 47.3877 22.5008 GPRESSAVG: 49549500 -6.55554 -18.7832 -9.08529 -18.5019 -10.4979 45.9314 -4.56996 49.202 22.8226 TIMING: 49549500 CPU: 105346, 0.00974223/step Wall: 105346, 0.00974223/step, 1.21913 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49549500 1894.8904 10541.9909 6879.1805 87.5158 -81131.4003 505.8309 0.0000 0.0000 24324.9978 -36896.9940 309.1252 -61221.9918 -36722.2888 308.8571 -178.8186 -139.6556 351111.1938 2.4511 1.9231 LDB: ============= START OF LOAD BALANCING ============== 105350 LDB: ============== END OF LOAD BALANCING =============== 105350 LDB: =============== DONE WITH MIGRATION ================ 105350 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105351 LDB: Largest compute 2527 load 0.044335 is 13.5% of average load 0.328718 LDB: Average compute 0.012457 is 3.8% of average load 0.328718 LDB: TIME 105351 LOAD: AVG 0.328718 MAX 0.354998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105351 LOAD: AVG 0.328718 MAX 0.354998 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105351 LOAD: AVG 0.328718 MAX 0.347955 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105351 LDB: =============== DONE WITH MIGRATION ================ 105351 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 227.054 18.0549 -41.2112 18.0549 45.2775 -166.756 -41.2112 -166.756 259.308 GPRESSURE: 49550000 272.748 55.2097 -103.123 -28.8383 -1.5471 -138.929 -32.9952 -116.76 267.934 PRESSAVG: 49550000 16.9611 -25.2575 -21.0857 -25.2575 -30.8355 50.5967 -21.0857 50.5967 26.9888 GPRESSAVG: 49550000 19.0518 -25.2291 -20.2177 -26.3192 -30.3082 50.7375 -21.3719 50.1355 25.9991 TIMING: 49550000 CPU: 105351, 0.00976917/step Wall: 105351, 0.00976917/step, 1.22115 hours remaining, 3958.523438 MB of memory 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 1846.2054 10544.3479 6842.0612 91.7252 -81681.0790 820.1888 0.0000 0.0000 24557.0918 -36979.4587 312.0747 -61536.5506 -36800.3979 310.9149 177.2135 179.7117 351005.5042 4.3715 4.9142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49550000 PRESSURE: 49550500 195.136 379.665 284.185 379.665 -539.202 93.0869 284.185 93.0869 -429.021 GPRESSURE: 49550500 126.179 254.17 413.441 554.55 -407.071 124.34 155.168 -4.75755 -377.451 PRESSAVG: 49550500 71.3723 65.3247 44.6138 65.3247 -25.5134 28.3072 44.6138 28.3072 9.46529 GPRESSAVG: 49550500 71.1882 68.1432 45.3344 63.3554 -26.5617 27.9515 46.8312 29.6663 10.4967 TIMING: 49550500 CPU: 105356, 0.00965993/step Wall: 105356, 0.00965993/step, 1.20615 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49550500 1947.9257 10531.6322 6865.0624 98.7391 -81554.9109 701.5261 0.0000 0.0000 24446.7888 -36963.2367 310.6730 -61410.0255 -36788.2757 311.0884 -257.6956 -219.4474 351257.2659 18.4414 18.3744 PRESSURE: 49551000 186.217 245.255 183.313 245.255 254.404 -194.965 183.313 -194.965 -23.4499 GPRESSURE: 49551000 378.259 213.839 193.347 189.474 212.418 -112.785 320.716 -188.279 -27.9665 PRESSAVG: 49551000 17.4924 37.3623 19.0209 37.3623 11.7453 49.6131 19.0209 49.6131 -41.1342 GPRESSAVG: 49551000 17.9172 37.0325 18.7343 37.6373 13.0074 49.9648 18.2553 48.5653 -41.1377 TIMING: 49551000 CPU: 105361, 0.00971101/step Wall: 105361, 0.00971101/step, 1.21118 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49551000 1937.7958 10394.8093 6822.0040 96.9434 -81376.6250 681.4407 0.0000 0.0000 24461.1119 -36982.5199 310.8550 -61443.6318 -36802.7457 311.2815 139.0569 187.5700 349940.4053 -3.9655 -3.4044 LDB: ============= START OF LOAD BALANCING ============== 105366 LDB: ============== END OF LOAD BALANCING =============== 105366 LDB: =============== DONE WITH MIGRATION ================ 105366 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105366 LDB: Largest compute 2522 load 0.042309 is 12.8% of average load 0.330231 LDB: Average compute 0.012426 is 3.8% of average load 0.330231 LDB: TIME 105366 LOAD: AVG 0.330231 MAX 0.352408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105366 LOAD: AVG 0.330231 MAX 0.352408 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105366 LOAD: AVG 0.330231 MAX 0.349386 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105366 LDB: =============== DONE WITH MIGRATION ================ 105366 Info: useSync: 1 useProxySync: 0 PRESSURE: 49551500 -303.591 329.684 -263.787 329.684 28.4197 520.336 -263.787 520.336 317.888 GPRESSURE: 49551500 -231.759 15.0449 -165.032 356.652 44.8046 481.627 -412.064 527.025 192.989 PRESSAVG: 49551500 15.3367 22.375 -7.40429 22.375 18.5245 -22.7255 -7.40429 -22.7255 -10.8847 GPRESSAVG: 49551500 14.1734 22.0424 -7.33943 22.3187 19.3778 -23.4413 -6.34827 -23.5976 -9.61379 TIMING: 49551500 CPU: 105365, 0.00972148/step Wall: 105365, 0.00972148/step, 1.21113 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49551500 1884.3638 10442.2539 6862.4339 103.4420 -81604.3032 745.1700 0.0000 0.0000 24585.9079 -36980.7317 312.4409 -61566.6395 -36799.9655 310.3384 14.2390 2.0113 350615.7215 7.6588 7.9792 PRESSURE: 49552000 289.722 188.689 151.022 188.689 240.634 -80.1619 151.022 -80.1619 618.13 GPRESSURE: 49552000 411.114 225.669 2.4038 190.573 135.569 -108.983 185.975 -71.8664 634.499 PRESSAVG: 49552000 13.3228 39.3195 -4.98603 39.3195 10.1932 9.09753 -4.98603 9.09753 19.7477 GPRESSAVG: 49552000 13.8459 41.2227 -5.1912 40.1791 9.02962 10.0301 -5.35905 7.96439 22.0391 TIMING: 49552000 CPU: 105370, 0.0097633/step Wall: 105370, 0.0097633/step, 1.21499 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49552000 1980.3759 10571.1981 6848.0051 82.8591 -81407.5205 654.1210 0.0000 0.0000 24310.8013 -36960.1600 308.9448 -61270.9613 -36788.1642 310.1924 382.8286 393.7275 350245.8461 14.4213 14.9715 PRESSURE: 49552500 111.648 -78.5515 -331.026 -78.5515 -168.411 123.263 -331.026 123.263 429.713 GPRESSURE: 49552500 142.121 70.5895 -432.544 -72.575 -132.731 195.713 -273.038 311.222 372.219 PRESSAVG: 49552500 -39.2203 16.8349 10.1989 16.8349 -6.33321 -37.1789 10.1989 -37.1789 -4.14768 GPRESSAVG: 49552500 -39.1944 17.7766 10.6807 17.8947 -4.67345 -35.1041 10.4457 -37.2432 -5.3162 TIMING: 49552500 CPU: 105375, 0.00964632/step Wall: 105375, 0.00964632/step, 1.19909 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49552500 1942.2171 10351.2191 6877.4342 81.3590 -81348.8863 682.8165 0.0000 0.0000 24486.8559 -36926.9844 311.1822 -61413.8404 -36748.7606 310.5618 124.3170 127.2029 352518.5403 -16.5671 -16.3947 LDB: ============= START OF LOAD BALANCING ============== 105381 LDB: ============== END OF LOAD BALANCING =============== 105381 LDB: =============== DONE WITH MIGRATION ================ 105381 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105382 LDB: Largest compute 2522 load 0.042213 is 12.8% of average load 0.329187 LDB: Average compute 0.012416 is 3.8% of average load 0.329187 LDB: TIME 105382 LOAD: AVG 0.329187 MAX 0.350983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105382 LOAD: AVG 0.329187 MAX 0.350983 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105382 LOAD: AVG 0.329187 MAX 0.348401 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105382 LDB: =============== DONE WITH MIGRATION ================ 105382 Info: useSync: 1 useProxySync: 0 PRESSURE: 49553000 -72.2502 71.5798 -269.745 71.5798 -409.309 -72.3673 -269.745 -72.3673 -109.359 GPRESSURE: 49553000 -84.677 38.9635 -332.903 46.6953 -269.102 -18.9939 -183.85 -71.5025 -184.792 PRESSAVG: 49553000 7.75652 26.1498 8.40939 26.1498 -19.9864 24.3707 8.40939 24.3707 15.5799 GPRESSAVG: 49553000 8.90896 24.0745 8.29945 26.4551 -19.8249 23.6746 7.53712 25.7881 13.6503 TIMING: 49553000 CPU: 105380, 0.00972632/step Wall: 105380, 0.00972632/step, 1.20769 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49553000 1909.9783 10512.2791 6935.8666 74.6431 -81447.9240 480.8186 0.0000 0.0000 24480.1839 -37054.1544 311.0974 -61534.3384 -36879.8827 311.1623 -196.9729 -179.5238 351732.1673 1.1166 0.9114 PRESSURE: 49553500 730.885 194.441 -33.301 194.441 -181.536 -28.8651 -33.301 -28.8651 -367.066 GPRESSURE: 49553500 611.455 275.605 49.0782 269.759 -151.752 -94.5036 170.15 47.9302 -182.455 PRESSAVG: 49553500 -23.9338 31.7854 -43.0788 31.7854 44.0549 24.136 -43.0788 24.136 28.6456 GPRESSAVG: 49553500 -24.5577 30.6528 -42.7682 33.6912 42.9186 23.2215 -44.6361 23.5454 28.5686 TIMING: 49553500 CPU: 105385, 0.00967085/step Wall: 105385, 0.00967085/step, 1.19945 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49553500 1882.8452 10449.7032 6881.1909 91.1641 -81325.9625 696.3114 0.0000 0.0000 24520.0789 -36804.6687 311.6044 -61324.7476 -36626.9425 310.9151 60.7611 92.4159 351841.6174 16.2556 15.6432 PRESSURE: 49554000 251.209 188.168 20.7047 188.168 446.133 179.069 20.7047 179.069 -375.877 GPRESSURE: 49554000 326.431 207.712 1.79113 58.742 358.522 57.3448 -10.9061 64.3858 -356.892 PRESSAVG: 49554000 32.5228 -6.6564 8.21379 -6.6564 -12.7319 -6.36534 8.21379 -6.36534 -9.80042 GPRESSAVG: 49554000 32.1302 -6.86153 7.25905 -6.20881 -13.3185 -7.7237 9.77378 -7.99368 -9.24076 TIMING: 49554000 CPU: 105390, 0.00980743/step Wall: 105390, 0.00980743/step, 1.21503 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49554000 1902.1120 10539.4661 6857.5022 89.3774 -81552.7125 678.0861 0.0000 0.0000 24538.4178 -36947.7509 311.8374 -61486.1687 -36760.1064 311.8493 107.1552 109.3537 349980.9157 3.3301 3.1903 PRESSURE: 49554500 222.388 -97.0846 95.0497 -97.0846 -241.926 3.9844 95.0497 3.9844 -7.25771 GPRESSURE: 49554500 161.201 -148.775 122.646 -193.961 -271.857 -2.72723 22.3143 62.0093 109.746 PRESSAVG: 49554500 -27.5693 15.4873 -45.1056 15.4873 0.705454 -43.0133 -45.1056 -43.0133 -23.8434 GPRESSAVG: 49554500 -28.487 16.169 -44.2854 15.5212 1.63502 -45.3039 -45.9072 -41.1059 -23.2723 TIMING: 49554500 CPU: 105395, 0.00980688/step Wall: 105395, 0.00980688/step, 1.2136 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49554500 1873.9177 10438.0725 6885.1180 92.1538 -81396.9291 453.0483 0.0000 0.0000 24509.2300 -37145.3889 311.4665 -61654.6188 -36954.2383 310.7832 -8.9320 -0.3033 350555.1595 -16.9024 -16.7081 LDB: ============= START OF LOAD BALANCING ============== 105397 LDB: ============== END OF LOAD BALANCING =============== 105397 LDB: =============== DONE WITH MIGRATION ================ 105397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105397 LDB: Largest compute 100 load 0.045987 is 13.9% of average load 0.331137 LDB: Average compute 0.012477 is 3.8% of average load 0.331137 LDB: TIME 105397 LOAD: AVG 0.331137 MAX 0.354097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105397 LOAD: AVG 0.331137 MAX 0.354097 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105397 LOAD: AVG 0.331137 MAX 0.350722 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105397 LDB: =============== DONE WITH MIGRATION ================ 105397 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 413.622 191.498 23.524 191.498 -62.5363 61.7595 23.524 61.7595 100.329 GPRESSURE: 49555000 390.658 173.502 98.0637 216.625 101.462 81.3952 63.7584 -111.739 0.894502 PRESSAVG: 49555000 -1.63509 -24.6613 -50.2261 -24.6613 14.6882 -21.4434 -50.2261 -21.4434 4.4055 GPRESSAVG: 49555000 -0.707224 -23.9977 -50.2261 -22.9805 15.5384 -20.6209 -50.2922 -20.968 4.0038 TIMING: 49555000 CPU: 105400, 0.0098333/step Wall: 105400, 0.0098333/step, 1.21551 hours remaining, 3958.523438 MB of memory 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 1910.7719 10415.1662 6867.1093 90.3522 -81530.2426 692.4969 0.0000 0.0000 24152.1424 -37402.2037 306.9286 -61554.3461 -37215.5645 309.7508 150.4717 164.3380 349091.4043 5.8195 6.2783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49555000 PRESSURE: 49555500 688.582 -182.069 -35.4808 -182.069 537.499 -92.1705 -35.4808 -92.1705 278.401 GPRESSURE: 49555500 740.3 -201.186 26.0563 -101.274 530.078 -13.3633 -29.8117 -125.798 288.523 PRESSAVG: 49555500 -49.2301 19.2897 -44.0999 19.2897 48.5013 2.16015 -44.0999 2.16015 -15.843 GPRESSAVG: 49555500 -49.3821 20.2054 -43.2324 20.8934 48.6964 3.73486 -43.7856 3.15073 -16.3749 TIMING: 49555500 CPU: 105405, 0.0099755/step Wall: 105405, 0.0099755/step, 1.2317 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49555500 1889.9677 10417.7444 6896.4176 94.2988 -81759.4784 758.4308 0.0000 0.0000 24416.4578 -37286.1612 310.2875 -61702.6190 -37103.1217 308.8797 501.4938 519.6337 349119.0848 -5.5239 -5.6869 PRESSURE: 49556000 -76.9827 -123.329 148.247 -123.329 -20.9437 -130.383 148.247 -130.383 71.9696 GPRESSURE: 49556000 -26.724 -7.50377 -13.5787 -115.369 0.393807 -284.001 10.0163 -253.859 49.177 PRESSAVG: 49556000 7.57904 -17.3884 -25.5302 -17.3884 -6.9003 58.5905 -25.5302 58.5905 7.99495 GPRESSAVG: 49556000 8.45905 -19.2624 -25.3587 -17.6637 -8.23556 58.4289 -26.5715 58.6407 7.87936 TIMING: 49556000 CPU: 105410, 0.00982886/step Wall: 105410, 0.00982886/step, 1.21223 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49556000 1856.0594 10462.4783 6940.0800 85.9438 -81261.2219 545.4533 0.0000 0.0000 24139.3153 -37231.8917 306.7656 -61371.2070 -37058.7035 309.7329 -8.6523 7.6156 349588.1438 2.8912 2.7010 LDB: ============= START OF LOAD BALANCING ============== 105413 LDB: ============== END OF LOAD BALANCING =============== 105413 LDB: =============== DONE WITH MIGRATION ================ 105413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105413 LDB: Largest compute 127 load 0.042320 is 12.9% of average load 0.329228 LDB: Average compute 0.012426 is 3.8% of average load 0.329228 LDB: TIME 105413 LOAD: AVG 0.329228 MAX 0.363126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105413 LOAD: AVG 0.329228 MAX 0.363126 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105413 LOAD: AVG 0.329228 MAX 0.348788 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105413 LDB: =============== DONE WITH MIGRATION ================ 105413 Info: useSync: 1 useProxySync: 0 PRESSURE: 49556500 163.832 587.51 -54.6407 587.51 -68.2233 -284.739 -54.6407 -284.739 151.979 GPRESSURE: 49556500 255.372 401.54 -153.723 600.44 -51.5902 -226.708 83.276 -264.013 101.364 PRESSAVG: 49556500 37.8454 11.658 -4.72221 11.658 26.4593 -28.9621 -4.72221 -28.9621 20.4815 GPRESSAVG: 49556500 38.0555 13.9684 -3.52222 12.2675 22.5098 -28.8596 -2.27189 -28.4935 21.5804 TIMING: 49556500 CPU: 105414, 0.00972411/step Wall: 105414, 0.00972412/step, 1.19796 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49556500 1915.1395 10412.0232 6899.6575 86.0551 -81177.8189 499.9662 0.0000 0.0000 24403.1375 -36961.8399 310.1182 -61364.9774 -36783.6585 310.6700 82.5292 101.7150 350473.2685 28.2621 27.3819 PRESSURE: 49557000 886.78 35.6821 -122.193 35.6821 442.705 297.755 -122.193 297.755 766.815 GPRESSURE: 49557000 729.138 -45.1936 -104.664 114.025 523.028 372.046 -103.24 296.402 893.221 PRESSAVG: 49557000 15.1515 -19.5974 -8.80215 -19.5974 -13.5023 9.16685 -8.80215 9.16685 -35.2827 GPRESSAVG: 49557000 14.1147 -23.2499 -7.80838 -19.1026 -12.5656 7.29805 -10.4867 9.6504 -35.8111 TIMING: 49557000 CPU: 105419, 0.00958746/step Wall: 105419, 0.00958746/step, 1.17979 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49557000 1978.7704 10439.7685 6922.0740 93.8785 -81587.5927 942.6139 0.0000 0.0000 24318.2957 -36892.1916 309.0401 -61210.4873 -36719.3254 310.3670 698.7667 715.1290 349830.4539 -11.2112 -11.4206 PRESSURE: 49557500 -7.03594 168.703 -269.41 168.703 121.023 -10.1795 -269.41 -10.1795 -217.099 GPRESSURE: 49557500 103.365 43.9502 -310.698 45.9492 15.2319 75.0128 -210.39 -27.4312 -124.593 PRESSAVG: 49557500 -55.8918 -42.9644 19.7772 -42.9644 13.1173 30.131 19.7772 30.131 -12.7188 GPRESSAVG: 49557500 -56.1389 -44.0738 17.8541 -43.9115 15.4271 32.0642 19.2258 29.3104 -11.4095 TIMING: 49557500 CPU: 105424, 0.00965462/step Wall: 105424, 0.00965462/step, 1.18671 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49557500 1875.5976 10472.0874 6876.1654 85.8501 -81523.6718 680.7908 0.0000 0.0000 24607.7451 -36925.4355 312.7184 -61533.1806 -36746.3937 311.4229 -34.3708 -1.9985 351784.7133 -18.4977 -17.3738 LDB: ============= START OF LOAD BALANCING ============== 105428 LDB: ============== END OF LOAD BALANCING =============== 105428 LDB: =============== DONE WITH MIGRATION ================ 105428 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105428 LDB: Largest compute 2527 load 0.043993 is 13.4% of average load 0.329274 LDB: Average compute 0.012442 is 3.8% of average load 0.329274 LDB: TIME 105428 LOAD: AVG 0.329274 MAX 0.368658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105429 LOAD: AVG 0.329274 MAX 0.368658 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105429 LOAD: AVG 0.329274 MAX 0.348298 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105429 LDB: =============== DONE WITH MIGRATION ================ 105429 Info: useSync: 1 useProxySync: 0 PRESSURE: 49558000 193.908 -104.737 259.542 -104.737 -436.343 329.494 259.542 329.494 -247.105 GPRESSURE: 49558000 61.0024 -206.525 131.923 -152.952 -265.806 148.338 179.181 411.708 -201.118 PRESSAVG: 49558000 -26.4957 15.3673 57.04 15.3673 62.4554 -22.5588 57.04 -22.5588 9.04306 GPRESSAVG: 49558000 -26.4101 15.3368 56.6543 14.0365 61.0446 -23.2096 57.1687 -22.8124 8.37398 TIMING: 49558000 CPU: 105429, 0.00966979/step Wall: 105429, 0.00966979/step, 1.18724 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49558000 1921.3105 10465.1407 6846.5284 96.6758 -81233.2120 525.7451 0.0000 0.0000 24713.6051 -36664.2064 314.0637 -61377.8115 -36474.1401 311.8549 -163.1797 -135.3070 350067.4587 15.0009 14.3362 PRESSURE: 49558500 -230.942 -216.555 -76.0585 -216.555 -519.473 375.433 -76.0585 375.433 -188.36 GPRESSURE: 49558500 -335.616 86.8331 -52.2602 -189.31 -439.574 386.908 -121.148 218.939 -62.456 PRESSAVG: 49558500 -45.9655 -8.4686 28.8838 -8.4686 47.567 7.46593 28.8838 7.46593 -3.11543 GPRESSAVG: 49558500 -46.0268 -8.01185 31.3809 -8.40914 49.6249 6.91256 28.3162 6.31713 -2.85715 TIMING: 49558500 CPU: 105434, 0.00962259/step Wall: 105434, 0.00962259/step, 1.1801 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49558500 1942.2908 10409.0141 6951.6732 76.4454 -81210.1873 597.8989 0.0000 0.0000 24410.0585 -36822.8065 310.2062 -61232.8650 -36645.0332 311.2379 -312.9249 -279.2153 350960.3583 -0.5046 0.2470 PRESSURE: 49559000 -425.596 8.65306 -124.618 8.65306 -36.9676 64.5812 -124.618 64.5812 192.728 GPRESSURE: 49559000 -436.467 38.5979 -108.764 -110.574 72.1865 34.7829 -263.665 -46.4779 125.64 PRESSAVG: 49559000 -31.057 34.8523 -30.437 34.8523 -13.368 2.6851 -30.437 2.6851 0.727517 GPRESSAVG: 49559000 -31.3029 35.2621 -28.8092 37.0876 -13.3252 3.14973 -31.648 3.13988 0.992949 TIMING: 49559000 CPU: 105438, 0.00965449/step Wall: 105438, 0.00965449/step, 1.18268 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49559000 1925.7889 10376.2091 6912.3094 89.5977 -81611.6758 731.0746 0.0000 0.0000 24313.8298 -37262.8663 308.9833 -61576.6961 -37086.4679 309.0524 -89.9451 -79.5466 350967.4572 -14.5658 -14.5451 LDB: ============= START OF LOAD BALANCING ============== 105444 LDB: ============== END OF LOAD BALANCING =============== 105444 LDB: =============== DONE WITH MIGRATION ================ 105444 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105444 LDB: Largest compute 2527 load 0.042960 is 13.0% of average load 0.330066 LDB: Average compute 0.012434 is 3.8% of average load 0.330066 LDB: TIME 105444 LOAD: AVG 0.330066 MAX 0.352814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105444 LOAD: AVG 0.330066 MAX 0.352814 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105444 LOAD: AVG 0.330066 MAX 0.349137 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105444 LDB: =============== DONE WITH MIGRATION ================ 105444 Info: useSync: 1 useProxySync: 0 PRESSURE: 49559500 76.4328 -299.296 83.3033 -299.296 281.559 550.36 83.3033 550.36 -228.573 GPRESSURE: 49559500 179.38 -214.885 184.654 -186.687 184.616 446.512 110.707 417.761 -207.502 PRESSAVG: 49559500 9.83265 14.2347 15.3472 14.2347 -16.5104 -46.8481 15.3472 -46.8481 -1.32878 GPRESSAVG: 49559500 9.88888 14.8948 15.0958 14.9093 -16.8328 -47.197 16.1256 -48.2962 -3.02971 TIMING: 49559500 CPU: 105443, 0.00966267/step Wall: 105443, 0.00966267/step, 1.18234 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49559500 1845.6094 10369.8463 6875.4749 102.7246 -81342.4188 502.5464 0.0000 0.0000 24228.1676 -37418.0495 307.8947 -61646.2170 -37241.5512 308.5512 43.1394 52.1645 350621.3880 -2.6688 -3.3245 WRITING COORDINATES TO DCD FILE AT STEP 49560000 WRITING COORDINATES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49560000 378.706 265.892 -39.3196 265.892 20.5128 -8.87382 -39.3196 -8.87382 152.944 GPRESSURE: 49560000 301.721 154.288 -6.58111 244.392 68.2118 -33.4123 -76.9369 -68.6725 241.895 PRESSAVG: 49560000 52.2703 27.67 26.6226 27.67 -38.3213 -28.0157 26.6226 -28.0157 0.364558 GPRESSAVG: 49560000 51.7931 30.0057 27.3975 26.2069 -37.0898 -27.9558 25.7655 -27.3672 1.01047 TIMING: 49560000 CPU: 105448, 0.00976186/step Wall: 105448, 0.00976186/step, 1.19312 hours remaining, 3958.523438 MB of memory 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 1882.6632 10237.7594 6935.9974 79.1083 -82021.6237 911.6912 0.0000 0.0000 24322.3463 -37652.0578 309.0915 -61974.4042 -37466.0062 307.9425 184.0543 203.9427 349604.4357 4.7712 5.2379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49560000 PRESSURE: 49560500 126.998 328.762 212.687 328.762 270.928 -94.469 212.687 -94.469 68.4187 GPRESSURE: 49560500 164.563 382.598 177.941 287.866 216.244 -286.169 171.699 -33.2665 118.796 PRESSAVG: 49560500 56.3607 40.0464 9.9916 40.0464 -18.7648 -39.6686 9.9916 -39.6686 10.9238 GPRESSAVG: 49560500 54.9897 38.2087 9.52141 39.3237 -18.1211 -39.9623 10.9864 -38.5547 11.7052 TIMING: 49560500 CPU: 105453, 0.00972373/step Wall: 105453, 0.00972373/step, 1.18711 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49560500 1926.4195 10597.6039 6885.2576 93.4209 -81913.8741 815.0325 0.0000 0.0000 24450.6525 -37145.4872 310.7221 -61596.1397 -36965.6776 309.8940 155.4481 166.5343 349790.9653 16.1732 16.1913 LDB: ============= START OF LOAD BALANCING ============== 105459 LDB: ============== END OF LOAD BALANCING =============== 105459 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 105459 LDB: ============= START OF LOAD BALANCING ============== 105459 LDB: Largest compute 2527 load 0.041599 is 12.6% of average load 0.330790 LDB: Average compute 0.012453 is 3.8% of average load 0.330790 LDB: TIME 105459 LOAD: AVG 0.33079 MAX 0.35781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105459 LOAD: AVG 0.33079 MAX 0.35781 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105459 LOAD: AVG 0.33079 MAX 0.349355 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105459 LDB: =============== DONE WITH MIGRATION ================ 105459 Info: useSync: 1 useProxySync: 0 PRESSURE: 49561000 498.622 532.012 -8.03584 532.012 776.456 -151.271 -8.03584 -151.271 303.294 GPRESSURE: 49561000 385.752 539.239 -125.476 508.143 812.169 -57.7754 -126.587 -126.142 348.156 PRESSAVG: 49561000 60.3671 18.5356 8.06724 18.5356 -0.633408 3.53815 8.06724 3.53815 19.0202 GPRESSAVG: 49561000 60.0727 18.9747 9.02334 19.4192 -0.679925 2.82581 6.76332 4.51196 20.9962 TIMING: 49561000 CPU: 105458, 0.00969964/step Wall: 105458, 0.00969964/step, 1.18282 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49561000 1939.3549 10521.0798 6909.2674 103.3004 -81719.6891 958.4426 0.0000 0.0000 24267.3667 -37020.8772 308.3929 -61288.2439 -36849.8009 310.6025 526.1239 515.3592 351005.2841 26.2513 26.7963 PRESSURE: 49561500 23.7116 94.6129 -42.7625 94.6129 380.638 207.059 -42.7625 207.059 -140.983 GPRESSURE: 49561500 4.66355 256.041 -226.826 2.45956 412.2 111.78 82.8456 218.615 -94.0498 PRESSAVG: 49561500 -22.09 -12.6402 1.95961 -12.6402 -58.5553 -31.5199 1.95961 -31.5199 16.9264 GPRESSAVG: 49561500 -21.8474 -15.1944 3.24063 -13.7746 -60.0774 -29.1758 3.2336 -33.2901 15.7807 TIMING: 49561500 CPU: 105463, 0.00967549/step Wall: 105463, 0.00967549/step, 1.17853 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49561500 1880.6010 10540.5848 6827.0232 89.1417 -81600.1610 675.7731 0.0000 0.0000 24400.0562 -37186.9810 310.0791 -61587.0371 -37015.6203 309.4087 87.7886 107.6047 351401.6135 -21.2396 -22.0480 PRESSURE: 49562000 -355.29 -110.177 -29.8856 -110.177 -659.672 484.748 -29.8856 484.748 -378.998 GPRESSURE: 49562000 -360.2 -98.7396 -112.685 -63.8579 -611.627 375.109 42.3753 354.835 -335.462 PRESSAVG: 49562000 12.915 -50.5989 14.5794 -50.5989 -47.2854 -3.2478 14.5794 -3.2478 5.21521 GPRESSAVG: 49562000 13.4081 -49.6595 13.5801 -51.1358 -47.5756 -1.85809 12.3398 -4.46395 4.23103 TIMING: 49562000 CPU: 105468, 0.00969773/step Wall: 105468, 0.00969773/step, 1.17989 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49562000 1957.6298 10437.8773 6816.0006 93.0481 -81372.7031 636.4491 0.0000 0.0000 24339.2492 -37092.4489 309.3063 -61431.6982 -36922.9643 309.2882 -464.6533 -435.7629 350940.9084 -9.7184 -9.9788 PRESSURE: 49562500 -138.761 -64.3382 87.1979 -64.3382 -312.019 -158.718 87.1979 -158.718 223.668 GPRESSURE: 49562500 -164.501 72.0236 198.321 -11.9433 -336.937 -97.9437 244.617 -91.0553 218.503 PRESSAVG: 49562500 17.7771 -43.2416 50.9474 -43.2416 -4.71821 -87.1601 50.9474 -87.1601 6.46072 GPRESSAVG: 49562500 18.3952 -41.9077 49.1245 -44.0961 -4.27299 -86.222 50.7314 -85.1628 6.47388 TIMING: 49562500 CPU: 105472, 0.00973775/step Wall: 105472, 0.00973776/step, 1.18341 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49562500 1893.8296 10384.9653 6847.8947 85.7969 -81430.5373 596.1405 0.0000 0.0000 24251.7383 -37370.1720 308.1942 -61621.9103 -37189.9683 309.3620 -75.7041 -94.3118 351219.1398 6.5065 6.8654 LDB: ============= START OF LOAD BALANCING ============== 105475 LDB: ============== END OF LOAD BALANCING =============== 105475 LDB: =============== DONE WITH MIGRATION ================ 105475 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105475 LDB: Largest compute 129 load 0.043409 is 13.2% of average load 0.328999 LDB: Average compute 0.012436 is 3.8% of average load 0.328999 LDB: TIME 105475 LOAD: AVG 0.328999 MAX 0.364539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105475 LOAD: AVG 0.328999 MAX 0.364539 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105475 LOAD: AVG 0.328999 MAX 0.348504 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105475 LDB: =============== DONE WITH MIGRATION ================ 105475 Info: useSync: 1 useProxySync: 0 PRESSURE: 49563000 278.786 -100.587 184.881 -100.587 -254.787 660.615 184.881 660.615 -267.4 GPRESSURE: 49563000 175.541 -110.639 190.404 -102.391 -85.4558 608.757 173.564 471.422 -240.228 PRESSAVG: 49563000 27.3997 -2.2108 46.2307 -2.2108 -35.2212 7.58033 46.2307 7.58033 -35.7111 GPRESSAVG: 49563000 26.1615 -3.70085 44.9216 -1.37449 -35.0008 8.50206 45.9438 6.48466 -32.7694 TIMING: 49563000 CPU: 105477, 0.00975963/step Wall: 105477, 0.00975963/step, 1.18471 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49563000 1911.9862 10472.2059 6813.7897 76.8226 -81907.9444 966.3455 0.0000 0.0000 24550.5123 -37116.2823 311.9911 -61666.7946 -36933.9405 310.0813 -81.1335 -50.0476 349235.9596 -14.5109 -13.8696 PRESSURE: 49563500 422.165 132.357 107.463 132.357 188.938 33.7916 107.463 33.7916 152.941 GPRESSURE: 49563500 621.772 238.537 189.444 194.069 103.655 193.562 -0.945045 113.989 52.1476 PRESSAVG: 49563500 28.219 -19.5866 -56.0121 -19.5866 -18.9791 31.0515 -56.0121 31.0515 39.9461 GPRESSAVG: 49563500 28.7609 -18.3263 -55.0332 -18.63 -20.6379 29.2185 -53.7751 32.2789 39.3512 TIMING: 49563500 CPU: 105482, 0.00980637/step Wall: 105482, 0.00980637/step, 1.18902 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49563500 1890.8781 10283.3607 6855.7297 91.3858 -81767.7711 771.7109 0.0000 0.0000 24570.6789 -37304.0269 312.2474 -61874.7059 -37117.9291 310.0091 254.6812 259.1913 349788.5992 16.3953 15.8247 PRESSURE: 49564000 -113.076 -167.633 133.407 -167.633 198.748 88.0172 133.407 88.0172 712.541 GPRESSURE: 49564000 -146.215 -312.784 123.413 -194.354 362.298 317.918 47.5873 3.44968 676.908 PRESSAVG: 49564000 43.5864 -16.8848 -10.6836 -16.8848 -51.8463 -1.97453 -10.6836 -1.97453 9.18822 GPRESSAVG: 49564000 43.3637 -15.0708 -11.4868 -16.4432 -51.3293 -1.43899 -12.1384 0.276944 7.92617 TIMING: 49564000 CPU: 105487, 0.00969256/step Wall: 105487, 0.00969256/step, 1.17388 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49564000 1903.0526 10331.7684 6858.2298 90.5031 -81529.9801 583.8201 0.0000 0.0000 24392.3136 -37370.2925 309.9807 -61762.6061 -37186.9656 309.6046 266.0710 297.6634 349524.3535 0.3094 -0.0132 LDB: ============= START OF LOAD BALANCING ============== 105490 LDB: ============== END OF LOAD BALANCING =============== 105490 LDB: =============== DONE WITH MIGRATION ================ 105490 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105491 LDB: Largest compute 2791 load 0.043267 is 13.1% of average load 0.331297 LDB: Average compute 0.012521 is 3.8% of average load 0.331297 LDB: TIME 105491 LOAD: AVG 0.331297 MAX 0.368285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105491 LOAD: AVG 0.331297 MAX 0.368285 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105491 LOAD: AVG 0.331297 MAX 0.350879 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105491 LDB: =============== DONE WITH MIGRATION ================ 105491 Info: useSync: 1 useProxySync: 0 PRESSURE: 49564500 -165.256 -154.611 -394.642 -154.611 213.654 353.226 -394.642 353.226 185.933 GPRESSURE: 49564500 51.8811 -164.444 -298.242 -345.635 87.8571 394.519 -443.713 343.931 133.034 PRESSAVG: 49564500 -11.8098 54.2373 -32.4817 54.2373 17.3111 -45.9125 -32.4817 -45.9125 -28.4479 GPRESSAVG: 49564500 -9.8796 54.3445 -32.0408 52.0817 15.0022 -48.3143 -33.4208 -46.8137 -28.4514 TIMING: 49564500 CPU: 105492, 0.0097972/step Wall: 105492, 0.0097972/step, 1.18519 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49564500 1880.1891 10423.6791 6846.8154 90.7274 -81323.5978 459.1611 0.0000 0.0000 24497.8860 -37125.1396 311.3223 -61623.0256 -36952.3027 309.0115 78.1104 90.9239 350972.7373 -7.6489 -7.7762 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 10.2614 71.4806 224.829 71.4806 -90.4583 -218.501 224.829 -218.501 -245.037 GPRESSURE: 49565000 25.0348 130.006 232.763 120.035 -48.1463 -195.194 299.965 -229.69 -215.037 PRESSAVG: 49565000 -6.69017 -9.85668 15.2547 -9.85668 0.156619 -51.2502 15.2547 -51.2502 -7.50145 GPRESSAVG: 49565000 -7.98596 -8.19814 15.1141 -10.4721 1.74909 -51.5959 16.1742 -50.1282 -7.99948 TIMING: 49565000 CPU: 105497, 0.00980759/step Wall: 105497, 0.00980759/step, 1.18508 hours remaining, 3958.523438 MB of memory 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 1935.7372 10544.8202 6885.4203 92.1996 -81537.4194 696.6583 0.0000 0.0000 24476.9555 -36905.6283 311.0563 -61382.5838 -36729.2656 310.5384 -108.4114 -79.3827 349459.3559 -4.6783 -4.7455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49565000 PRESSURE: 49565500 437.32 102.635 64.8846 102.635 -344.098 -192.065 64.8846 -192.065 -944.723 GPRESSURE: 49565500 347.504 85.965 69.2341 273.544 -361.577 -33.4872 62.3506 -109.581 -823.137 PRESSAVG: 49565500 -11.0178 -10.1429 3.07208 -10.1429 -64.4378 -7.63403 3.07208 -7.63403 1.99674 GPRESSAVG: 49565500 -10.6108 -11.1175 1.0135 -11.841 -63.627 -9.42031 3.21116 -7.08172 1.54028 TIMING: 49565500 CPU: 105502, 0.00986566/step Wall: 105502, 0.00986566/step, 1.19073 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49565500 1934.4849 10426.0178 6844.3298 89.2536 -81311.2476 521.9746 0.0000 0.0000 24332.2926 -37162.8943 309.2179 -61495.1869 -36975.7242 310.5257 -283.8335 -279.0699 351322.5549 -24.4863 -24.2325 LDB: ============= START OF LOAD BALANCING ============== 105506 LDB: ============== END OF LOAD BALANCING =============== 105506 LDB: =============== DONE WITH MIGRATION ================ 105506 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105506 LDB: Largest compute 2527 load 0.045908 is 13.9% of average load 0.330304 LDB: Average compute 0.012484 is 3.8% of average load 0.330304 LDB: TIME 105506 LOAD: AVG 0.330304 MAX 0.361391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105506 LOAD: AVG 0.330304 MAX 0.361391 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105506 LOAD: AVG 0.330304 MAX 0.34974 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105506 LDB: =============== DONE WITH MIGRATION ================ 105506 Info: useSync: 1 useProxySync: 0 PRESSURE: 49566000 -193.648 -43.3675 120.089 -43.3675 296.45 -126.965 120.089 -126.965 -179.657 GPRESSURE: 49566000 -235.239 23.1818 283.901 -76.6549 319.301 -211.799 135.515 -33.3101 -52.3177 PRESSAVG: 49566000 -26.1812 6.55456 20.2244 6.55456 -30.9666 1.53161 20.2244 1.53161 19.2802 GPRESSAVG: 49566000 -25.901 3.51804 20.6308 6.46588 -32.5678 2.83873 18.5718 0.906626 20.6943 TIMING: 49566000 CPU: 105507, 0.00971544/step Wall: 105507, 0.00971544/step, 1.17125 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49566000 1929.4457 10522.7393 6821.4854 85.2471 -81587.3081 638.3395 0.0000 0.0000 24444.3650 -37145.6861 310.6422 -61590.0511 -36969.9673 310.0829 -25.6183 10.5817 350632.0400 -12.6225 -12.5915 PRESSURE: 49566500 127.487 411.546 79.5332 411.546 -364.089 -202.85 79.5332 -202.85 181.502 GPRESSURE: 49566500 75.8295 419.681 -9.91032 463.175 -218.716 -176.835 65.328 -8.28331 196.766 PRESSAVG: 49566500 30.823 29.4073 10.5722 29.4073 -3.58792 51.5188 10.5722 51.5188 -14.651 GPRESSAVG: 49566500 31.4207 30.4107 11.2003 28.7879 -4.00032 50.1293 11.9991 53.8565 -15.2538 TIMING: 49566500 CPU: 105512, 0.00969061/step Wall: 105512, 0.0096906/step, 1.16691 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49566500 1899.9982 10576.9791 6885.3223 78.5476 -81627.4690 783.7930 0.0000 0.0000 24373.7571 -37029.0718 309.7449 -61402.8289 -36852.6205 310.4860 -18.3666 17.9597 350600.1702 4.1947 4.0555 PRESSURE: 49567000 147.161 -18.2128 245.798 -18.2128 -232.593 418.219 245.798 418.219 148.116 GPRESSURE: 49567000 172.583 134.22 106.424 -46.484 -226.349 482.683 238.902 96.7228 193.24 PRESSAVG: 49567000 33.5346 8.7124 3.42661 8.7124 -68.6431 -6.66939 3.42661 -6.66939 10.881 GPRESSAVG: 49567000 32.0718 8.94469 2.892 8.37297 -66.821 -5.6665 3.48931 -7.82694 12.5351 TIMING: 49567000 CPU: 105516, 0.00971934/step Wall: 105516, 0.00971934/step, 1.16902 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49567000 1873.2195 10364.5100 6835.2919 91.7928 -81471.9172 655.8236 0.0000 0.0000 24486.7250 -37164.5545 311.1805 -61651.2795 -36983.6758 310.1750 20.8946 46.4913 350002.6147 -8.0758 -7.4047 LDB: ============= START OF LOAD BALANCING ============== 105521 LDB: ============== END OF LOAD BALANCING =============== 105521 LDB: =============== DONE WITH MIGRATION ================ 105521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105522 LDB: Largest compute 2503 load 0.044466 is 13.4% of average load 0.331357 LDB: Average compute 0.012505 is 3.8% of average load 0.331357 LDB: TIME 105522 LOAD: AVG 0.331357 MAX 0.354942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105522 LOAD: AVG 0.331357 MAX 0.354942 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105522 LOAD: AVG 0.331357 MAX 0.350436 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105522 LDB: =============== DONE WITH MIGRATION ================ 105522 Info: useSync: 1 useProxySync: 0 PRESSURE: 49567500 232.294 -364.041 353.187 -364.041 -63.0232 40.1052 353.187 40.1052 581.819 GPRESSURE: 49567500 196.138 -35.1944 218.589 -391.42 161.221 130.868 333.992 41.4929 470.183 PRESSAVG: 49567500 24.0511 36.5476 93.1458 36.5476 -6.72711 28.0739 93.1458 28.0739 -2.88581 GPRESSAVG: 49567500 23.8636 35.3957 92.4916 36.7846 -6.10937 29.457 92.9629 28.0763 -3.88562 TIMING: 49567500 CPU: 105521, 0.00978351/step Wall: 105521, 0.00978351/step, 1.17538 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49567500 1883.8209 10543.7594 6826.2905 95.6186 -81858.9983 937.5447 0.0000 0.0000 24390.4779 -37181.4863 309.9574 -61571.9642 -36998.3067 309.8624 250.3633 275.8473 348976.2546 4.8127 4.6229 PRESSURE: 49568000 36.0297 292.615 -34.0394 292.615 -492.322 -143.539 -34.0394 -143.539 23.0722 GPRESSURE: 49568000 -60.8634 141.975 -92.2122 307.751 -240.671 -172.677 -149.708 -197.278 -39.4482 PRESSAVG: 49568000 -14.4299 24.9071 55.7135 24.9071 -13.8304 56.5387 55.7135 56.5387 -4.55259 GPRESSAVG: 49568000 -17.0492 25.3694 57.0807 23.856 -13.6247 54.0962 53.7567 55.0218 -4.80535 TIMING: 49568000 CPU: 105526, 0.0097429/step Wall: 105526, 0.0097429/step, 1.16915 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49568000 1903.7856 10525.3437 6835.8945 96.0992 -81617.0680 679.5063 0.0000 0.0000 24574.1067 -37002.3320 312.2909 -61576.4386 -36821.4866 310.3042 -144.4066 -113.6610 349076.2172 -10.9376 -11.8264 PRESSURE: 49568500 135.29 332.035 295.937 332.035 -561.261 51.4195 295.937 51.4195 308.146 GPRESSURE: 49568500 151.969 169.752 267.713 327.714 -550.121 241.609 126.397 25.267 319.617 PRESSAVG: 49568500 -60.1422 45.2269 -15.6718 45.2269 -26.0952 11.0154 -15.6718 11.0154 22.6565 GPRESSAVG: 49568500 -57.9362 45.0936 -16.3891 46.2509 -27.5591 10.469 -12.5167 11.0554 23.3797 TIMING: 49568500 CPU: 105531, 0.00978454/step Wall: 105531, 0.00978454/step, 1.17279 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49568500 1937.9054 10553.5529 6871.9163 89.0655 -81409.8844 614.8828 0.0000 0.0000 24394.4730 -36948.0885 310.0081 -61342.5616 -36770.2777 311.6510 -39.2753 -26.1783 351274.2925 -21.1937 -20.7052 LDB: ============= START OF LOAD BALANCING ============== 105537 LDB: ============== END OF LOAD BALANCING =============== 105537 LDB: =============== DONE WITH MIGRATION ================ 105537 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105537 LDB: Largest compute 2527 load 0.044255 is 13.4% of average load 0.330830 LDB: Average compute 0.012455 is 3.8% of average load 0.330830 LDB: TIME 105537 LOAD: AVG 0.33083 MAX 0.354295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105537 LOAD: AVG 0.33083 MAX 0.354295 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105537 LOAD: AVG 0.33083 MAX 0.350411 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105537 LDB: =============== DONE WITH MIGRATION ================ 105537 Info: useSync: 1 useProxySync: 0 PRESSURE: 49569000 52.6881 -159.965 121.291 -159.965 75.3251 27.6638 121.291 27.6638 229.072 GPRESSURE: 49569000 95.1002 -127.014 45.3705 -84.0754 172.636 -266.841 168.75 38.0044 64.3836 PRESSAVG: 49569000 3.89292 45.5375 43.3707 45.5375 -36.0542 37.7141 43.3707 37.7141 -3.80324 GPRESSAVG: 49569000 2.65948 44.1286 43.5203 44.8493 -35.5608 37.2851 42.8957 39.4 -2.19567 TIMING: 49569000 CPU: 105536, 0.00973352/step Wall: 105536, 0.00973352/step, 1.16532 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49569000 1921.5277 10386.3480 6819.2533 94.3525 -81393.7286 535.9671 0.0000 0.0000 24535.9807 -37100.2993 311.8064 -61636.2801 -36916.9298 310.8243 119.0284 110.7064 350026.5116 -11.9882 -11.6990 PRESSURE: 49569500 -191.084 439.361 -138.511 439.361 -46.5096 192.441 -138.511 192.441 187.838 GPRESSURE: 49569500 -164.107 293.026 21.4142 363.677 -93.968 214.546 -185.723 74.071 210.169 PRESSAVG: 49569500 -10.1883 -11.37 10.187 -11.37 -5.43826 43.307 10.187 43.307 1.75773 GPRESSAVG: 49569500 -10.5642 -11.2518 9.69739 -11.1542 -5.1698 41.8342 13.086 44.4645 0.457153 TIMING: 49569500 CPU: 105541, 0.00979924/step Wall: 105541, 0.00979924/step, 1.17183 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49569500 1906.3764 10385.3422 6828.7298 90.8780 -81472.2347 646.2183 0.0000 0.0000 24525.1286 -37089.5613 311.6685 -61614.6899 -36910.7114 311.0807 -16.5851 -15.9685 350454.3619 -4.6230 -5.0923 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 354.504 261.767 264.579 261.767 -443.003 353.151 264.579 353.151 -1239.26 GPRESSURE: 49570000 213.707 135.088 309.951 301.494 -470.03 290.307 286.813 282.498 -973.577 PRESSAVG: 49570000 63.4203 58.7518 9.29459 58.7518 -50.2883 17.0685 9.29459 17.0685 14.5034 GPRESSAVG: 49570000 61.8605 58.2136 9.70267 58.7988 -49.3581 16.6414 8.89546 15.8886 16.1107 TIMING: 49570000 CPU: 105546, 0.00985777/step Wall: 105546, 0.00985777/step, 1.17746 hours remaining, 3958.523438 MB of memory 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 1930.7061 10392.9255 6891.8647 83.7437 -81331.7737 747.2196 0.0000 0.0000 24438.2863 -36847.0279 310.5649 -61285.3142 -36675.8627 311.1131 -442.5846 -409.9664 349588.6248 9.2118 9.5377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49570000 PRESSURE: 49570500 -597.639 270.891 -193.956 270.891 -717.042 154.45 -193.956 154.45 -75.5414 GPRESSURE: 49570500 -520.987 315.886 -82.2637 153.338 -678.529 203.79 -20.8557 239.92 -97.2228 PRESSAVG: 49570500 32.1421 55.9306 46.722 55.9306 -17.8161 -28.4468 46.722 -28.4468 20.8408 GPRESSAVG: 49570500 33.6684 53.6369 45.6912 54.2496 -17.1342 -27.733 45.8044 -28.574 20.3462 TIMING: 49570500 CPU: 105551, 0.00976285/step Wall: 105551, 0.00976285/step, 1.16476 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49570500 1950.7497 10529.3802 6806.0050 96.2417 -81126.6015 383.3130 0.0000 0.0000 24206.6321 -37154.2797 307.6210 -61360.9118 -36988.2027 311.0162 -463.4076 -432.2462 351073.4730 11.7223 12.2935 LDB: ============= START OF LOAD BALANCING ============== 105553 LDB: ============== END OF LOAD BALANCING =============== 105553 LDB: =============== DONE WITH MIGRATION ================ 105553 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105553 LDB: Largest compute 107 load 0.044244 is 13.4% of average load 0.329119 LDB: Average compute 0.012455 is 3.8% of average load 0.329119 LDB: TIME 105553 LOAD: AVG 0.329119 MAX 0.353674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105553 LOAD: AVG 0.329119 MAX 0.353674 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105553 LOAD: AVG 0.329119 MAX 0.348419 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105553 LDB: =============== DONE WITH MIGRATION ================ 105553 Info: useSync: 1 useProxySync: 0 PRESSURE: 49571000 792.993 -140.935 75.616 -140.935 557.728 359.34 75.616 359.34 247.441 GPRESSURE: 49571000 846.293 -159.189 -3.84642 -124.899 465.753 76.4901 223.615 439.901 321.422 PRESSAVG: 49571000 -9.63618 -18.1928 -30.0392 -18.1928 -5.52693 -22.7586 -30.0392 -22.7586 41.2901 GPRESSAVG: 49571000 -11.1082 -18.681 -30.8951 -16.4359 -6.93588 -24.5921 -30.2362 -23.0734 43.6586 TIMING: 49571000 CPU: 105556, 0.00982726/step Wall: 105556, 0.00982726/step, 1.17108 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49571000 1918.6540 10401.6460 6848.2537 84.1662 -81586.1670 802.2188 0.0000 0.0000 24293.5531 -37237.6751 308.7256 -61531.2282 -37060.4405 310.0113 532.7205 544.4894 350337.7410 8.7090 8.5382 PRESSURE: 49571500 -315.231 431.003 -41.4545 431.003 -543.284 -381.358 -41.4545 -381.358 -107.578 GPRESSURE: 49571500 -271.024 216.969 -100.096 486.868 -382.944 -298.727 67.0524 -355.691 -209.726 PRESSAVG: 49571500 -13.9202 -29.9037 42.9282 -29.9037 -30.618 -32.6849 42.9282 -32.6849 5.78852 GPRESSAVG: 49571500 -14.621 -30.2808 44.5315 -30.8261 -29.2788 -32.8762 43.1246 -33.6318 6.11722 TIMING: 49571500 CPU: 105560, 0.00976973/step Wall: 105560, 0.00976973/step, 1.16287 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49571500 1920.1667 10423.7961 6855.7951 83.5822 -81321.0795 613.6318 0.0000 0.0000 24335.8896 -37088.2181 309.2637 -61424.1077 -36923.1526 310.1436 -322.0313 -287.8978 350203.8934 -12.9165 -12.5942 PRESSURE: 49572000 103.027 -241.816 -268.249 -241.816 416.902 85.827 -268.249 85.827 577.692 GPRESSURE: 49572000 235.998 -283.502 -215.041 -243.746 409.249 122.981 -20.3832 -131.713 604.419 PRESSAVG: 49572000 -30.7468 9.96084 -30.1568 9.96084 70.7417 16.7267 -30.1568 16.7267 -11.9029 GPRESSAVG: 49572000 -31.348 10.6841 -30.8558 11.4381 71.692 16.6754 -28.7077 17.2202 -11.9689 TIMING: 49572000 CPU: 105565, 0.00970566/step Wall: 105565, 0.00970566/step, 1.15389 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49572000 1879.7995 10386.6862 6827.5618 86.0960 -81740.5489 941.0906 0.0000 0.0000 24575.5858 -37043.7290 312.3097 -61619.3148 -36857.3431 310.9157 365.8737 416.5553 350160.9224 9.3640 9.4583 LDB: ============= START OF LOAD BALANCING ============== 105568 LDB: ============== END OF LOAD BALANCING =============== 105568 LDB: =============== DONE WITH MIGRATION ================ 105568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105569 LDB: Largest compute 98 load 0.042032 is 12.7% of average load 0.329842 LDB: Average compute 0.012451 is 3.8% of average load 0.329842 LDB: TIME 105569 LOAD: AVG 0.329842 MAX 0.352909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105569 LOAD: AVG 0.329842 MAX 0.352909 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105569 LOAD: AVG 0.329842 MAX 0.34916 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105569 LDB: =============== DONE WITH MIGRATION ================ 105569 Info: useSync: 1 useProxySync: 0 PRESSURE: 49572500 -294.004 -59.9163 -238.513 -59.9163 -297.96 -209.979 -238.513 -209.979 -178.902 GPRESSURE: 49572500 -290.49 -7.90597 -287.177 -117.677 -222.121 -263.864 -267.455 49.7224 -281.508 PRESSAVG: 49572500 -5.22149 18.2247 -1.401 18.2247 -51.0111 10.7867 -1.401 10.7867 0.642239 GPRESSAVG: 49572500 -3.93496 17.1533 -2.61408 18.3569 -50.3133 10.7331 -2.56003 10.887 1.43318 TIMING: 49572500 CPU: 105570, 0.00975506/step Wall: 105570, 0.00975506/step, 1.15841 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49572500 1916.6795 10539.5519 6871.6571 77.8504 -81743.0779 732.0565 0.0000 0.0000 24359.7030 -37245.5794 309.5663 -61605.2825 -37069.0470 310.4069 -256.9551 -264.7064 349397.3044 -18.5301 -17.6050 PRESSURE: 49573000 512.588 -169.853 46.571 -169.853 -520.414 -112.933 46.571 -112.933 -117.863 GPRESSURE: 49573000 451.259 -81.7649 108.088 -115.414 -370.482 -149.844 96.365 -148.198 -240.047 PRESSAVG: 49573000 83.9695 -31.7927 42.8099 -31.7927 -41.9162 -26.3843 42.8099 -26.3843 2.62902 GPRESSAVG: 49573000 82.3288 -30.0651 42.34 -32.0693 -41.4666 -24.84 42.851 -26.5278 1.82885 TIMING: 49573000 CPU: 105575, 0.00978387/step Wall: 105575, 0.00978387/step, 1.16048 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49573000 1896.2624 10520.6081 6812.8889 80.0947 -81500.3875 604.0272 0.0000 0.0000 24297.5458 -37288.9605 308.7764 -61586.5063 -37115.6276 310.0108 -41.8960 -53.0899 349573.5593 14.8941 14.2304 PRESSURE: 49573500 419.91 -210.716 248.865 -210.716 -84.3078 -914.977 248.865 -914.977 375.656 GPRESSURE: 49573500 506.799 -7.42337 211.959 -183.129 -71.2658 -867.203 332.878 -691.788 327.176 PRESSAVG: 49573500 26.0163 35.4496 -11.0317 35.4496 5.68054 37.4583 -11.0317 37.4583 -20.2957 GPRESSAVG: 49573500 27.2861 35.1909 -6.51737 35.7163 5.25829 37.8487 -12.4934 36.5331 -18.8852 TIMING: 49573500 CPU: 105580, 0.00979193/step Wall: 105580, 0.00979193/step, 1.16007 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49573500 1898.0619 10417.7657 6860.0849 85.7337 -81667.7983 697.6828 0.0000 0.0000 24489.1252 -37219.3440 311.2110 -61708.4693 -37041.9684 308.9050 237.0861 254.2362 348873.6749 3.8004 4.5530 LDB: ============= START OF LOAD BALANCING ============== 105584 LDB: ============== END OF LOAD BALANCING =============== 105584 LDB: =============== DONE WITH MIGRATION ================ 105584 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105584 LDB: Largest compute 2503 load 0.044152 is 13.5% of average load 0.328203 LDB: Average compute 0.012449 is 3.8% of average load 0.328203 LDB: TIME 105584 LOAD: AVG 0.328203 MAX 0.355894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105584 LOAD: AVG 0.328203 MAX 0.355894 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105584 LOAD: AVG 0.328203 MAX 0.347205 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105584 LDB: =============== DONE WITH MIGRATION ================ 105584 Info: useSync: 1 useProxySync: 0 PRESSURE: 49574000 -378.539 -63.4055 -495.092 -63.4055 -339.655 -3.42903 -495.092 -3.42903 -285.264 GPRESSURE: 49574000 -466.574 -53.0795 -463.61 -252.815 -205.096 -157.147 -311.842 -31.2537 -310.468 PRESSAVG: 49574000 -57.4991 -30.4157 13.8395 -30.4157 44.0627 -14.9434 13.8395 -14.9434 34.4052 GPRESSAVG: 49574000 -56.6382 -29.5382 12.846 -29.4231 43.7529 -15.6608 15.6593 -16.2819 32.9601 TIMING: 49574000 CPU: 105585, 0.00980194/step Wall: 105585, 0.00980194/step, 1.1599 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49574000 1873.7218 10388.9914 6842.2365 87.8654 -81162.0576 400.8048 0.0000 0.0000 24334.5065 -37233.9310 309.2461 -61568.4376 -37058.8494 310.0138 -334.4861 -327.3795 350805.8566 6.9896 6.6916 PRESSURE: 49574500 -276.058 -175.346 69.2495 -175.346 100.659 227.741 69.2495 227.741 -220.908 GPRESSURE: 49574500 -46.6592 -150.907 49.1751 -56.9315 4.61092 318.645 210.01 -32.8836 -298.091 PRESSAVG: 49574500 5.89235 -50.4684 6.96702 -50.4684 -17.724 43.9475 6.96702 43.9475 17.368 GPRESSAVG: 49574500 7.13662 -49.9435 5.26285 -50.2459 -16.6679 44.0801 8.21337 43.454 17.4958 TIMING: 49574500 CPU: 105590, 0.00974821/step Wall: 105590, 0.00974821/step, 1.15218 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49574500 1936.2464 10529.0947 6828.9625 85.6490 -81442.2086 594.2065 0.0000 0.0000 24384.0696 -37083.9799 309.8759 -61468.0495 -36906.6770 310.5727 -132.1023 -113.3797 349069.5952 1.8455 2.6549 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 100.93 191.237 42.2097 191.237 98.6997 -212.015 42.2097 -212.015 -185.599 GPRESSURE: 49575000 62.5734 389.999 39.3317 279.133 156.542 -255.74 -3.50262 -342.719 -119.8 PRESSAVG: 49575000 -23.4919 4.12176 38.0283 4.12176 -81.0383 22.0883 38.0283 22.0883 -38.1314 GPRESSAVG: 49575000 -25.2101 3.98144 38.5711 4.44093 -82.9071 20.0988 36.4716 20.9586 -37.616 TIMING: 49575000 CPU: 105595, 0.00971435/step Wall: 105595, 0.00971435/step, 1.14683 hours remaining, 3958.523438 MB of memory 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 1963.4729 10361.7387 6859.1105 91.3298 -81604.4979 709.8222 0.0000 0.0000 24481.6202 -37137.4036 311.1156 -61619.0239 -36948.3535 309.3737 4.6769 33.1053 350101.6315 -47.5539 -48.5777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49575000 LDB: ============= START OF LOAD BALANCING ============== 105600 LDB: ============== END OF LOAD BALANCING =============== 105600 LDB: =============== DONE WITH MIGRATION ================ 105600 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105600 LDB: Largest compute 2612 load 0.041094 is 12.4% of average load 0.331094 LDB: Average compute 0.012492 is 3.8% of average load 0.331094 LDB: TIME 105600 LOAD: AVG 0.331094 MAX 0.350197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105600 LOAD: AVG 0.331094 MAX 0.350197 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105600 LOAD: AVG 0.331094 MAX 0.350197 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105600 LDB: =============== DONE WITH MIGRATION ================ 105600 Info: useSync: 1 useProxySync: 0 PRESSURE: 49575500 -114.173 -130.698 -33.4744 -130.698 76.3732 269.027 -33.4744 269.027 -16.9999 GPRESSURE: 49575500 0.910575 -72.489 61.9433 64.5708 -26.948 181.157 117.348 191.314 56.9861 PRESSAVG: 49575500 -20.5047 19.7106 -48.6325 19.7106 -71.2836 17.9446 -48.6325 17.9446 1.86483 GPRESSAVG: 49575500 -21.0049 20.3855 -48.685 19.7333 -73.424 18.0654 -46.701 20.0106 3.58862 TIMING: 49575500 CPU: 105599, 0.00973127/step Wall: 105599, 0.00973127/step, 1.14748 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49575500 1920.7718 10536.6952 6857.7910 85.8008 -81625.8879 792.9726 0.0000 0.0000 24474.9102 -36956.9462 311.0303 -61431.8564 -36767.6099 311.0427 -18.2667 10.3162 350692.8112 -29.9745 -30.2801 PRESSURE: 49576000 436.437 -293.645 191.918 -293.645 -205.97 63.4276 191.918 63.4276 195.882 GPRESSURE: 49576000 535.044 -152.733 157.175 -214.442 -70.8676 -15.0918 279.579 83.9381 119.735 PRESSAVG: 49576000 22.959 79.0074 11.2016 79.0074 -8.60331 71.2544 11.2016 71.2544 10.0778 GPRESSAVG: 49576000 23.8769 79.5138 12.8151 79.9235 -5.47447 71.0393 10.7307 69.7869 8.10462 TIMING: 49576000 CPU: 105604, 0.00964762/step Wall: 105604, 0.00964762/step, 1.13628 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49576000 1900.1798 10357.9086 6850.5326 92.1288 -81312.7868 539.4801 0.0000 0.0000 24459.6555 -37112.9014 310.8365 -61572.5569 -36916.3702 311.2965 142.1162 194.6370 350659.4123 8.1445 8.8357 PRESSURE: 49576500 21.2979 280.418 92.7597 280.418 155.768 -219.987 92.7597 -219.987 128.788 GPRESSURE: 49576500 164.385 226.943 127.249 334.282 108.356 -154.169 137.227 -168.85 64.717 PRESSAVG: 49576500 17.8095 41.7441 10.8249 41.7441 -16.0914 -12.3793 10.8249 -12.3793 -0.0560816 GPRESSAVG: 49576500 17.6132 40.8562 11.6749 41.1028 -16.4812 -12.5991 8.45972 -13.4622 1.19639 TIMING: 49576500 CPU: 105609, 0.00963134/step Wall: 105609, 0.00963134/step, 1.13302 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49576500 1874.2322 10426.6762 6868.3983 92.9530 -81495.7282 700.9150 0.0000 0.0000 24490.5895 -37041.9640 311.2296 -61532.5535 -36860.7756 310.2444 101.9514 112.4860 350229.3323 0.5540 0.7761 LDB: ============= START OF LOAD BALANCING ============== 105615 LDB: ============== END OF LOAD BALANCING =============== 105615 LDB: =============== DONE WITH MIGRATION ================ 105615 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105615 LDB: Largest compute 2612 load 0.041964 is 12.7% of average load 0.331251 LDB: Average compute 0.012433 is 3.8% of average load 0.331251 LDB: TIME 105615 LOAD: AVG 0.331251 MAX 0.354864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105615 LOAD: AVG 0.331251 MAX 0.354864 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105615 LOAD: AVG 0.331251 MAX 0.34963 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105615 LDB: =============== DONE WITH MIGRATION ================ 105615 Info: useSync: 1 useProxySync: 0 PRESSURE: 49577000 14.9073 -95.9768 41.5915 -95.9768 -171.345 6.83216 41.5915 6.83216 -54.7069 GPRESSURE: 49577000 -159.606 15.3419 96.1465 -282.945 50.7126 158.249 74.3642 145.983 -63.383 PRESSAVG: 49577000 34.9602 87.9796 -1.51139 87.9796 -36.8573 -3.20694 -1.51139 -3.20694 -14.6663 GPRESSAVG: 49577000 35.3949 89.9033 -0.444214 89.0391 -37.6479 -1.27656 0.0916945 -3.20313 -13.4876 TIMING: 49577000 CPU: 105614, 0.00967268/step Wall: 105614, 0.00967268/step, 1.13654 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49577000 1908.9074 10464.7177 6845.3633 86.5990 -81799.8269 833.5272 0.0000 0.0000 24356.5197 -37304.1924 309.5258 -61660.7122 -37121.6627 309.7202 -70.3815 -57.4253 351322.8548 -5.5212 -5.2469 PRESSURE: 49577500 -351.408 247.342 -74.9172 247.342 -437.403 78.1614 -74.9172 78.1614 -798.812 GPRESSURE: 49577500 -278.789 -46.8885 40.885 247.181 -457.345 112.382 -15.8855 38.4968 -772.769 PRESSAVG: 49577500 51.2999 67.2296 40.2132 67.2296 -25.7204 0.0649412 40.2132 0.0649412 12.6637 GPRESSAVG: 49577500 49.8219 67.7864 40.1473 67.9145 -27.1083 -0.678897 39.748 2.04117 11.3628 TIMING: 49577500 CPU: 105619, 0.00969848/step Wall: 105619, 0.00969848/step, 1.13822 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49577500 1894.5269 10439.2602 6887.1281 87.9632 -81307.8251 505.1908 0.0000 0.0000 24300.2300 -37193.5258 308.8105 -61493.7558 -37004.5521 309.8717 -529.2075 -502.9675 352019.5327 12.7477 11.3588 PRESSURE: 49578000 108.838 -44.3949 -71.9797 -44.3949 -334.39 -117.603 -71.9797 -117.603 104.946 GPRESSURE: 49578000 143.559 -113.971 -74.865 93.6074 -233.171 -78.8775 -316.969 70.3321 43.1152 PRESSAVG: 49578000 74.3406 17.28 31.9425 17.28 -70.4098 -34.047 31.9425 -34.047 2.05057 GPRESSAVG: 49578000 73.0827 17.6975 32.4802 16.5272 -71.4042 -34.3816 32.6013 -33.5194 3.01909 TIMING: 49578000 CPU: 105624, 0.00970586/step Wall: 105624, 0.00970586/step, 1.13774 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49578000 1885.2108 10311.7760 6855.8656 90.1620 -81418.1082 686.2937 0.0000 0.0000 24395.0934 -37193.7067 310.0160 -61588.8001 -37008.8325 309.6621 -40.2019 -15.4987 350759.6051 1.9938 1.5659 PRESSURE: 49578500 -195.126 -56.0993 -111.942 -56.0993 -425.265 -25.5216 -111.942 -25.5216 -409.48 GPRESSURE: 49578500 -261.436 10.6073 -63.0562 -76.4606 -457.532 -213.424 33.7957 7.38318 -339.409 PRESSAVG: 49578500 49.566 61.0596 11.2283 61.0596 -28.136 14.2524 11.2283 14.2524 37.2939 GPRESSAVG: 49578500 48.5771 60.6594 9.12304 59.6318 -26.5785 15.4017 13.225 14.2145 37.6285 TIMING: 49578500 CPU: 105628, 0.00979281/step Wall: 105628, 0.00979281/step, 1.14657 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49578500 1921.7429 10337.2448 6814.1571 96.5093 -81379.1148 709.5149 0.0000 0.0000 24437.4596 -37062.4862 310.5544 -61499.9458 -36885.9463 309.6765 -343.2901 -352.7927 351493.6732 19.5746 19.8757 LDB: ============= START OF LOAD BALANCING ============== 105631 LDB: ============== END OF LOAD BALANCING =============== 105631 LDB: =============== DONE WITH MIGRATION ================ 105631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105631 LDB: Largest compute 100 load 0.042882 is 13.0% of average load 0.330009 LDB: Average compute 0.012436 is 3.8% of average load 0.330009 LDB: TIME 105631 LOAD: AVG 0.330009 MAX 0.357453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105631 LOAD: AVG 0.330009 MAX 0.357453 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105631 LOAD: AVG 0.330009 MAX 0.348709 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105631 LDB: =============== DONE WITH MIGRATION ================ 105631 Info: useSync: 1 useProxySync: 0 PRESSURE: 49579000 -208.064 379.825 229.79 379.825 -109.117 -103.257 229.79 -103.257 -71.2206 GPRESSURE: 49579000 -152.747 283.391 278.497 379.163 -74.1571 -198.633 216.534 -143.202 -105.235 PRESSAVG: 49579000 41.3027 6.89975 18.4255 6.89975 -5.72488 -9.42464 18.4255 -9.42464 36.6708 GPRESSAVG: 49579000 39.4423 7.00593 19.2609 8.17191 -6.8955 -10.2914 19.0035 -7.58199 37.2249 TIMING: 49579000 CPU: 105633, 0.00972602/step Wall: 105633, 0.00972602/step, 1.1374 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49579000 1926.8781 10483.6271 6828.0998 75.3557 -81305.8465 661.5574 0.0000 0.0000 24356.9944 -36973.3341 309.5319 -61330.3285 -36796.9910 310.7694 -129.4670 -110.7130 351630.9861 24.0829 23.2572 PRESSURE: 49579500 -564.542 88.2986 8.46914 88.2986 -188.581 56.096 8.46914 56.096 -103.093 GPRESSURE: 49579500 -626.839 45.785 56.6397 295.178 -227.057 8.81176 -75.1384 1.20659 37.6173 PRESSAVG: 49579500 -1.6874 36.5934 10.3139 36.5934 43.8838 3.03852 10.3139 3.03852 10.1271 GPRESSAVG: 49579500 0.602378 35.4705 10.2871 36.8908 44.4309 2.1248 8.61117 1.88276 8.05769 TIMING: 49579500 CPU: 105638, 0.0096584/step Wall: 105638, 0.00965839/step, 1.12815 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49579500 1948.9261 10516.6545 6775.0877 83.8957 -81545.8905 696.0348 0.0000 0.0000 24381.0816 -37144.2102 309.8380 -61525.2918 -36972.0209 310.7258 -285.4053 -272.0928 350975.3817 17.4412 17.6970 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 627.312 114.031 -80.7294 114.031 386.401 -8.10095 -80.7294 -8.10095 274.826 GPRESSURE: 49580000 578.966 99.0154 -129.744 60.2095 597.659 59.9055 -20.9805 -60.9457 242.384 PRESSAVG: 49580000 -47.7887 58.7829 -39.0488 58.7829 41.4706 90.9759 -39.0488 90.9759 -28.3132 GPRESSAVG: 49580000 -45.7889 57.6292 -40.0146 60.5354 40.622 90.9322 -39.5596 90.1428 -27.9406 TIMING: 49580000 CPU: 105643, 0.00971674/step Wall: 105643, 0.00971674/step, 1.13362 hours remaining, 3958.523438 MB of memory 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 1907.4283 10428.4222 6863.8685 84.2859 -81585.0923 933.0312 0.0000 0.0000 24513.7162 -36854.3400 311.5235 -61368.0562 -36689.0012 310.1497 429.5131 473.0030 351038.2660 -11.5437 -11.0358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49580000 LDB: ============= START OF LOAD BALANCING ============== 105646 LDB: ============== END OF LOAD BALANCING =============== 105646 LDB: =============== DONE WITH MIGRATION ================ 105646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105647 LDB: Largest compute 2503 load 0.043563 is 13.2% of average load 0.329373 LDB: Average compute 0.012443 is 3.8% of average load 0.329373 LDB: TIME 105647 LOAD: AVG 0.329373 MAX 0.359343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105647 LOAD: AVG 0.329373 MAX 0.359343 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105647 LOAD: AVG 0.329373 MAX 0.348342 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105647 LDB: =============== DONE WITH MIGRATION ================ 105647 Info: useSync: 1 useProxySync: 0 PRESSURE: 49580500 -41.4921 325.905 -33.3268 325.905 -834.978 37.4541 -33.3268 37.4541 173.603 GPRESSURE: 49580500 101.067 382.46 46.5464 63.0348 -818.436 -44.3917 73.3657 -185.335 74.2547 PRESSAVG: 49580500 -1.09507 73.0424 30.3758 73.0424 15.7882 -4.15648 30.3758 -4.15648 17.8666 GPRESSAVG: 49580500 -1.66173 71.4415 31.0684 74.9779 15.6724 -4.02917 30.5359 -4.15524 19.2608 TIMING: 49580500 CPU: 105648, 0.0097869/step Wall: 105648, 0.0097869/step, 1.14045 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49580500 1971.6315 10358.3694 6838.7228 81.8222 -81478.4253 724.2918 0.0000 0.0000 24651.8822 -36851.7054 313.2793 -61503.5876 -36667.1132 311.6948 -234.2889 -214.3714 351893.0243 10.8532 11.0905 PRESSURE: 49581000 -435.533 35.8619 181.134 35.8619 246.865 210.912 181.134 210.912 -188.524 GPRESSURE: 49581000 -418.653 150.266 308.251 -1.85799 153.813 110.729 195.199 198.919 -73.4637 PRESSAVG: 49581000 -17.5638 42.6791 39.2842 42.6791 29.3187 -22.287 39.2842 -22.287 -15.8797 GPRESSAVG: 49581000 -16.8166 42.3011 37.1528 43.4106 29.4871 -22.3487 37.6847 -22.0889 -13.3478 TIMING: 49581000 CPU: 105653, 0.00972846/step Wall: 105653, 0.00972847/step, 1.13229 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49581000 1902.6569 10421.8006 6887.8771 88.4336 -81395.4239 740.1257 0.0000 0.0000 24568.8912 -36785.6388 312.2247 -61354.5300 -36606.3553 311.1485 -125.7306 -112.7678 350926.2509 -1.3750 -0.2258 PRESSURE: 49581500 -160.196 -14.3061 -71.3696 -14.3061 -211.614 -188.676 -71.3696 -188.676 -149.146 GPRESSURE: 49581500 -234.125 -19.8049 -55.8343 -139.881 -31.4114 -150.701 -54.9934 -89.723 -185.002 PRESSAVG: 49581500 29.7086 34.5808 27.9374 34.5808 -6.26819 2.53382 27.9374 2.53382 1.62642 GPRESSAVG: 49581500 30.8811 34.5336 27.3292 35.0102 -5.8505 2.07413 26.5864 2.64216 1.38233 TIMING: 49581500 CPU: 105658, 0.00980144/step Wall: 105658, 0.00980144/step, 1.13942 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49581500 1904.6366 10460.8012 6868.6498 89.4742 -81501.0162 803.7131 0.0000 0.0000 24410.5128 -36963.2285 310.2120 -61373.7413 -36787.4936 311.1760 -173.6520 -150.1794 350520.7634 8.3556 8.8043 LDB: ============= START OF LOAD BALANCING ============== 105662 LDB: ============== END OF LOAD BALANCING =============== 105662 LDB: =============== DONE WITH MIGRATION ================ 105662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105662 LDB: Largest compute 2527 load 0.042977 is 13.1% of average load 0.328551 LDB: Average compute 0.012412 is 3.8% of average load 0.328551 LDB: TIME 105662 LOAD: AVG 0.328551 MAX 0.354772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105662 LOAD: AVG 0.328551 MAX 0.354772 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105662 LOAD: AVG 0.328551 MAX 0.347986 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105662 LDB: =============== DONE WITH MIGRATION ================ 105662 Info: useSync: 1 useProxySync: 0 PRESSURE: 49582000 -637.526 -28.8159 283.617 -28.8159 -412.643 19.0865 283.617 19.0865 -611.927 GPRESSURE: 49582000 -476.626 82.3026 244.024 -284.955 -545.538 139.088 85.0069 13.3287 -547.492 PRESSAVG: 49582000 56.5319 22.2153 27.1922 22.2153 -46.3389 11.0457 27.1922 11.0457 -7.56576 GPRESSAVG: 49582000 56.3529 22.1072 25.9684 22.1336 -46.0785 11.1125 28.0138 11.4622 -8.76555 TIMING: 49582000 CPU: 105663, 0.00972275/step Wall: 105663, 0.00972275/step, 1.12892 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49582000 1947.7856 10345.6113 6823.9729 102.9775 -81545.0064 485.2272 0.0000 0.0000 24476.2225 -37363.2094 311.0470 -61839.4319 -37186.8250 309.5875 -554.0321 -523.2188 350848.2817 0.8757 0.5029 PRESSURE: 49582500 110.49 -4.75128 -119.946 -4.75128 306.326 398.186 -119.946 398.186 -490.199 GPRESSURE: 49582500 132.276 -109.386 24.9953 -43.7074 313.201 191.952 57.4566 279.475 -427.772 PRESSAVG: 49582500 64.0611 -17.7976 58.941 -17.7976 -53.8412 15.3206 58.941 15.3206 -10.1557 GPRESSAVG: 49582500 63.9845 -17.1623 60.0811 -18.7973 -53.6693 15.5028 58.3648 10.4048 -11.5072 TIMING: 49582500 CPU: 105667, 0.00963871/step Wall: 105667, 0.00963871/step, 1.11782 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49582500 1888.3398 10444.6432 6855.1947 98.8651 -81415.5927 422.6343 0.0000 0.0000 24378.8154 -37327.1002 309.8092 -61705.9156 -37146.6015 309.6855 -24.4611 5.9019 350005.8933 0.0214 -0.3973 PRESSURE: 49583000 -277.193 305.248 -86.3726 305.248 -652.849 -522.493 -86.3726 -522.493 -434.641 GPRESSURE: 49583000 -306.392 295.261 3.17845 133.925 -612.884 -443.617 12.0713 -296.972 -370.697 PRESSAVG: 49583000 30.0184 66.3128 29.1105 66.3128 -61.1152 -16.1576 29.1105 -16.1576 -7.21016 GPRESSAVG: 49583000 32.3421 65.859 31.3978 67.5707 -62.0574 -16.7339 30.5105 -13.0262 -8.15919 TIMING: 49583000 CPU: 105672, 0.0096755/step Wall: 105672, 0.0096755/step, 1.12074 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49583000 1866.4443 10584.4650 6863.2333 91.2462 -81202.8072 403.5017 0.0000 0.0000 24429.9420 -36963.9746 310.4589 -61393.9166 -36784.6904 310.0893 -454.8943 -429.9907 351328.2552 -12.7690 -12.6248 LDB: ============= START OF LOAD BALANCING ============== 105677 LDB: ============== END OF LOAD BALANCING =============== 105677 LDB: =============== DONE WITH MIGRATION ================ 105677 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105678 LDB: Largest compute 140 load 0.040940 is 12.4% of average load 0.330530 LDB: Average compute 0.012469 is 3.8% of average load 0.330530 LDB: TIME 105678 LOAD: AVG 0.33053 MAX 0.358975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105678 LOAD: AVG 0.33053 MAX 0.358975 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105678 LOAD: AVG 0.33053 MAX 0.349969 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105678 LDB: =============== DONE WITH MIGRATION ================ 105678 Info: useSync: 1 useProxySync: 0 PRESSURE: 49583500 -95.5794 -62.309 225.13 -62.309 6.74771 -309.443 225.13 -309.443 -97.7738 GPRESSURE: 49583500 -21.4014 -36.036 255.992 -20.301 141.092 -301.52 221.598 -341.398 -270.271 PRESSAVG: 49583500 75.6988 45.8193 23.8794 45.8193 -57.3417 -7.50345 23.8794 -7.50345 -12.0933 GPRESSAVG: 49583500 74.9891 47.4812 24.5885 45.1167 -57.2176 -8.006 22.4287 -8.70787 -12.6403 TIMING: 49583500 CPU: 105677, 0.00966681/step Wall: 105677, 0.00966681/step, 1.1184 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49583500 1914.5324 10469.0958 6876.4135 105.0109 -81228.3201 579.9567 0.0000 0.0000 24351.4283 -36931.8825 309.4611 -61283.3108 -36762.5750 311.3626 -62.2018 -50.1936 350594.1471 2.0879 1.7104 PRESSURE: 49584000 -111.026 58.4617 220.413 58.4617 -19.8424 -318.391 220.413 -318.391 212.728 GPRESSURE: 49584000 -163.915 100.53 193.016 67.7451 53.2627 -291.166 417.476 -143.294 271.961 PRESSAVG: 49584000 96.6697 49.9011 72.6292 49.9011 -58.5245 -17.4233 72.6292 -17.4233 41.2308 GPRESSAVG: 49584000 96.9508 49.2002 71.8599 51.4639 -56.727 -16.9714 72.9641 -14.6013 41.4801 TIMING: 49584000 CPU: 105682, 0.00963294/step Wall: 105682, 0.00963294/step, 1.11314 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49584000 1846.7140 10450.9623 6895.3035 89.5384 -81356.3621 658.6536 0.0000 0.0000 24646.9049 -36768.2855 313.2161 -61415.1904 -36594.0896 310.5364 27.2866 53.7693 351140.3884 26.4587 27.2346 PRESSURE: 49584500 386.064 49.9972 123.683 49.9972 211.232 -209.657 123.683 -209.657 21.4597 GPRESSURE: 49584500 339.533 153.55 23.667 68.5863 403.525 -243.955 89.773 -207.932 -84.4998 PRESSAVG: 49584500 42.2859 21.9264 53.6022 21.9264 -95.7451 35.3147 53.6022 35.3147 13.8478 GPRESSAVG: 49584500 42.739 21.3266 52.7396 22.7284 -95.8405 36.2599 54.1973 37.3036 13.4674 TIMING: 49584500 CPU: 105687, 0.00968345/step Wall: 105687, 0.00968345/step, 1.11763 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49584500 1876.2641 10531.8220 6833.0265 93.2626 -81545.7329 858.9833 0.0000 0.0000 24494.7903 -36857.5840 311.2830 -61352.3744 -36682.9273 310.5598 206.2521 219.5194 353018.9504 -13.2038 -13.2114 LDB: ============= START OF LOAD BALANCING ============== 105693 LDB: ============== END OF LOAD BALANCING =============== 105693 LDB: =============== DONE WITH MIGRATION ================ 105693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105693 LDB: Largest compute 100 load 0.043871 is 13.3% of average load 0.330108 LDB: Average compute 0.012395 is 3.8% of average load 0.330108 LDB: TIME 105693 LOAD: AVG 0.330108 MAX 0.353729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105693 LOAD: AVG 0.330108 MAX 0.353729 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105693 LOAD: AVG 0.330108 MAX 0.34949 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105693 LDB: =============== DONE WITH MIGRATION ================ 105693 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 56.2203 200.762 82.1562 200.762 -362.248 -13.3725 82.1562 -13.3725 131.431 GPRESSURE: 49585000 36.158 228.545 124.94 156.45 -318.145 -46.7296 61.1656 -9.48743 212.751 PRESSAVG: 49585000 71.9616 31.0712 29.3114 31.0712 -57.9608 -16.5276 29.3114 -16.5276 -3.60372 GPRESSAVG: 49585000 71.0564 32.4705 27.1432 32.2783 -59.5581 -15.5496 29.272 -17.5123 -2.18691 TIMING: 49585000 CPU: 105692, 0.00978388/step Wall: 105692, 0.00978388/step, 1.12786 hours remaining, 3958.523438 MB of memory 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 1883.3487 10355.3014 6886.9097 78.5834 -81151.8635 586.1417 0.0000 0.0000 24465.9809 -36895.5978 310.9169 -61361.5787 -36711.1627 310.5011 -58.1990 -23.0789 351487.0529 3.4657 3.1038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49585000 PRESSURE: 49585500 -260.987 130.85 41.0432 130.85 -346.489 -64.6812 41.0432 -64.6812 -160.383 GPRESSURE: 49585500 -140.13 161.095 127.798 63.2213 -318.856 99.5998 50.2697 64.9234 -180.841 PRESSAVG: 49585500 18.0765 -15.2684 49.3424 -15.2684 -37.6385 -5.37376 49.3424 -5.37376 0.235489 GPRESSAVG: 49585500 17.8011 -16.2561 50.6903 -15.2111 -38.9137 -5.43428 49.0118 -6.33506 -0.271598 TIMING: 49585500 CPU: 105696, 0.00973023/step Wall: 105696, 0.00973023/step, 1.12033 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49585500 1887.3877 10474.9370 6880.9459 82.1112 -81473.8322 623.6365 0.0000 0.0000 24454.3754 -37070.4383 310.7694 -61524.8138 -36898.7579 310.5911 -255.9528 -213.2758 352100.2749 -6.4422 -7.1281 PRESSURE: 49586000 -15.5339 211.323 128.719 211.323 -318.612 83.7631 128.719 83.7631 141.055 GPRESSURE: 49586000 -34.7312 336.703 107.814 150.309 -235.595 171.816 35.1825 200.177 106.735 PRESSAVG: 49586000 78.0504 86.5266 17.464 86.5266 -78.271 -31.5075 17.464 -31.5075 15.7136 GPRESSAVG: 49586000 78.0735 86.909 18.0651 86.7588 -81.0619 -31.9502 16.3516 -30.4144 14.4022 TIMING: 49586000 CPU: 105701, 0.00975289/step Wall: 105701, 0.00975289/step, 1.12158 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49586000 1908.2141 10541.8778 6896.9246 94.5323 -81374.1090 648.2525 0.0000 0.0000 24321.9676 -36962.3401 309.0867 -61284.3077 -36782.7342 310.0499 -64.3636 -54.5303 351174.5639 5.1644 3.8046 PRESSURE: 49586500 -694.732 205.226 279.978 205.226 -169.199 27.4593 279.978 27.4593 -94.8324 GPRESSURE: 49586500 -646.028 264.829 250.826 201.252 -271.732 81.356 88.5513 -54.6045 21.7776 PRESSAVG: 49586500 64.4419 21.9839 14.6178 21.9839 -60.0026 18.464 14.6178 18.464 -18.1778 GPRESSAVG: 49586500 64.9883 21.9865 14.2113 21.8543 -59.5434 19.8418 13.8896 17.4594 -17.7999 TIMING: 49586500 CPU: 105706, 0.0096794/step Wall: 105706, 0.0096794/step, 1.11179 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49586500 1873.1931 10454.0712 6865.2218 76.0981 -81134.9521 409.0665 0.0000 0.0000 24441.4715 -37015.8298 310.6054 -61457.3014 -36836.2159 309.7040 -319.5878 -298.6608 351753.5233 -4.5795 -4.1183 LDB: ============= START OF LOAD BALANCING ============== 105708 LDB: ============== END OF LOAD BALANCING =============== 105708 LDB: =============== DONE WITH MIGRATION ================ 105708 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105709 LDB: Largest compute 2514 load 0.042689 is 13.0% of average load 0.328995 LDB: Average compute 0.012445 is 3.8% of average load 0.328995 LDB: TIME 105709 LOAD: AVG 0.328995 MAX 0.351569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105709 LOAD: AVG 0.328995 MAX 0.351569 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105709 LOAD: AVG 0.328995 MAX 0.348044 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105709 LDB: =============== DONE WITH MIGRATION ================ 105709 Info: useSync: 1 useProxySync: 0 PRESSURE: 49587000 118.603 86.1935 408.998 86.1935 -306.365 -136.25 408.998 -136.25 -188.513 GPRESSURE: 49587000 173.795 -21.9807 418.234 205.038 -349.576 -133.741 238.059 -189.778 -135.473 PRESSAVG: 49587000 37.2755 58.5055 14.4802 58.5055 -31.6413 30.63 14.4802 30.63 5.85625 GPRESSAVG: 49587000 35.8592 61.254 15.4008 58.6362 -31.213 31.8117 15.0111 30.8966 4.64646 TIMING: 49587000 CPU: 105711, 0.00977114/step Wall: 105711, 0.00977114/step, 1.12097 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49587000 1902.1283 10466.3199 6893.7921 91.8109 -81424.9872 567.3719 0.0000 0.0000 24415.7839 -37087.7803 310.2790 -61503.5642 -36911.6581 310.3996 -125.4252 -103.7515 351815.2366 3.8302 3.0975 PRESSURE: 49587500 -48.3368 125.601 17.8761 125.601 217.764 -457.033 17.8761 -457.033 -76.4125 GPRESSURE: 49587500 62.1408 120.922 135.977 57.6657 201.863 -334.339 -39.6476 -218.153 -99.8947 PRESSAVG: 49587500 6.89012 57.264 52.6046 57.264 -25.8986 10.653 52.6046 10.653 -26.4756 GPRESSAVG: 49587500 8.45387 55.7866 52.5599 57.5946 -27.9681 10.2634 52.2921 11.9725 -25.8362 TIMING: 49587500 CPU: 105716, 0.0097269/step Wall: 105716, 0.0097269/step, 1.11454 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49587500 1938.0637 10454.9688 6865.5929 81.9289 -81420.2066 516.9257 0.0000 0.0000 24165.5102 -37397.2163 307.0984 -61562.7265 -37223.3892 309.4081 31.0051 54.7030 351229.5888 -15.1614 -15.1168 PRESSURE: 49588000 -429.583 383.794 22.6144 383.794 -471.903 277.787 22.6144 277.787 -364.061 GPRESSURE: 49588000 -488.425 313.669 251.903 326.971 -372.76 101.975 -126.222 141.687 -336.582 PRESSAVG: 49588000 26.2478 -17.8565 28.2263 -17.8565 4.93767 8.19835 28.2263 8.19835 -20.9784 GPRESSAVG: 49588000 26.6077 -16.9004 27.496 -16.5198 3.46956 9.06586 27.3911 8.60962 -19.2829 TIMING: 49588000 CPU: 105721, 0.00968273/step Wall: 105721, 0.00968273/step, 1.10813 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49588000 1884.2630 10259.2580 6897.7196 92.8760 -81687.7829 820.4818 0.0000 0.0000 24347.9218 -37385.2627 309.4166 -61733.1845 -37208.1709 309.0176 -421.8490 -399.2558 351488.0930 3.4024 3.5981 LDB: ============= START OF LOAD BALANCING ============== 105724 LDB: ============== END OF LOAD BALANCING =============== 105724 LDB: =============== DONE WITH MIGRATION ================ 105724 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105724 LDB: Largest compute 139 load 0.043186 is 13.1% of average load 0.328561 LDB: Average compute 0.012444 is 3.8% of average load 0.328561 LDB: TIME 105724 LOAD: AVG 0.328561 MAX 0.352093 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105724 LOAD: AVG 0.328561 MAX 0.352093 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105724 LOAD: AVG 0.328561 MAX 0.34807 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105724 LDB: =============== DONE WITH MIGRATION ================ 105724 Info: useSync: 1 useProxySync: 0 PRESSURE: 49588500 750.673 -128.076 562.029 -128.076 82.1815 -46.4608 562.029 -46.4608 205.141 GPRESSURE: 49588500 699.916 -264.166 563.29 -185.578 177.538 -4.88286 407.039 -98.4133 215.558 PRESSAVG: 49588500 -20.8692 6.02181 98.0714 6.02181 -7.70174 -1.27504 98.0714 -1.27504 1.62976 GPRESSAVG: 49588500 -20.2467 4.5038 99.2145 5.23427 -7.67155 0.273891 99.1782 -0.245191 1.16892 TIMING: 49588500 CPU: 105726, 0.00972544/step Wall: 105726, 0.00972544/step, 1.11167 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49588500 1926.8588 10517.2581 6865.9678 87.2668 -82050.4306 1049.5852 0.0000 0.0000 24458.6344 -37144.8596 310.8235 -61603.4939 -36969.3559 309.5404 345.9986 364.3375 349487.3171 -8.9804 -8.9165 PRESSURE: 49589000 26.6714 135.419 195.923 135.419 -777.329 -126.381 195.923 -126.381 -81.9853 GPRESSURE: 49589000 -15.4794 29.4803 341.902 183.86 -465.511 -122.84 50.0627 -73.1083 -330.427 PRESSAVG: 49589000 30.0335 35.673 37.0261 35.673 26.2031 -3.32981 37.0261 -3.32981 -4.19077 GPRESSAVG: 49589000 29.6444 35.5784 37.239 35.2491 25.174 -1.95689 35.391 -3.17367 -5.22493 TIMING: 49589000 CPU: 105730, 0.00967996/step Wall: 105730, 0.00967996/step, 1.10513 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49589000 1959.0224 10457.7014 6849.1138 84.5372 -81712.9736 825.5292 0.0000 0.0000 24301.1706 -37235.8991 308.8224 -61537.0697 -37053.9943 309.8914 -277.5474 -270.4725 350141.3432 17.3486 16.5312 PRESSURE: 49589500 -620.21 -212.57 -150.212 -212.57 -290.198 226.526 -150.212 226.526 435.824 GPRESSURE: 49589500 -515.033 -107.456 -89.1872 -263.815 -421.178 67.3357 -270.027 281.081 431.228 PRESSAVG: 49589500 62.1306 28.8306 -11.8668 28.8306 -112.875 -23.8027 -11.8668 -23.8027 -6.09 GPRESSAVG: 49589500 60.9042 30.3037 -10.9149 29.558 -111.148 -22.6231 -11.136 -25.4093 -6.78067 TIMING: 49589500 CPU: 105735, 0.00965219/step Wall: 105735, 0.00965219/step, 1.10062 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49589500 1942.6694 10453.3693 6915.1096 87.8939 -81907.9522 761.2161 0.0000 0.0000 24509.8720 -37237.8218 311.4746 -61747.6938 -37069.0888 310.6392 -158.1949 -168.3277 348700.6874 -18.9448 -19.0083 LDB: ============= START OF LOAD BALANCING ============== 105739 LDB: ============== END OF LOAD BALANCING =============== 105739 LDB: =============== DONE WITH MIGRATION ================ 105739 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105740 LDB: Largest compute 100 load 0.046525 is 14.0% of average load 0.332424 LDB: Average compute 0.012460 is 3.7% of average load 0.332424 LDB: TIME 105740 LOAD: AVG 0.332424 MAX 0.35787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105740 LOAD: AVG 0.332424 MAX 0.35787 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105740 LOAD: AVG 0.332424 MAX 0.351915 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105740 LDB: =============== DONE WITH MIGRATION ================ 105740 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 -595.168 -207.024 -141.042 -207.024 15.6196 -26.5647 -141.042 -26.5647 -113.579 GPRESSURE: 49590000 -582.611 -228.982 -148.902 -173.762 169.197 89.8851 -147.151 -216.125 -217.778 PRESSAVG: 49590000 11.846 50.9364 1.76931 50.9364 -26.9251 5.24403 1.76931 5.24403 30.4436 GPRESSAVG: 49590000 11.2146 48.5163 0.456146 49.6333 -26.1174 4.30202 2.75221 7.47969 31.3829 TIMING: 49590000 CPU: 105740, 0.00975275/step Wall: 105740, 0.00975276/step, 1.11073 hours remaining, 3958.523438 MB of memory 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 1914.2425 10604.1540 6873.6808 96.0282 -81591.4447 657.8920 0.0000 0.0000 24314.1224 -37131.3247 308.9870 -61445.4471 -36956.3844 310.3029 -231.0423 -210.3974 350669.7182 5.1215 5.4934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49590000 PRESSURE: 49590500 -421.496 11.9509 2.24329 11.9509 322.529 -391.905 2.24329 -391.905 477.254 GPRESSURE: 49590500 -300.676 -52.7361 -101.496 76.7272 298.642 -174.956 22.5331 -442.915 459.965 PRESSAVG: 49590500 -50.2955 -5.39164 -4.11755 -5.39164 9.34483 -5.71406 -4.11755 -5.71406 -11.1251 GPRESSAVG: 49590500 -49.7068 -5.16925 -3.73173 -5.07237 6.77884 -3.11286 -6.76992 -5.89852 -8.63812 TIMING: 49590500 CPU: 105745, 0.00965017/step Wall: 105745, 0.00965017/step, 1.09771 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49590500 1914.0049 10330.2242 6853.1496 92.2115 -81694.2703 835.4811 0.0000 0.0000 24433.5793 -37235.6198 310.5051 -61669.1991 -37062.6354 310.6928 126.0957 152.6438 350857.2390 -17.3586 -17.1887 PRESSURE: 49591000 288.077 88.001 -76.2551 88.001 306.445 -110.701 -76.2551 -110.701 -77.1031 GPRESSURE: 49591000 283.639 58.2581 -107.044 197.845 279.248 -125.735 -209.814 -88.182 29.9075 PRESSAVG: 49591000 -2.89527 -22.194 19.4564 -22.194 17.3898 9.64003 19.4564 9.64003 -11.8158 GPRESSAVG: 49591000 -1.51687 -21.9925 21.2384 -23.6598 17.0153 9.04285 18.865 9.00492 -13.8162 TIMING: 49591000 CPU: 105750, 0.00969396/step Wall: 105750, 0.00969396/step, 1.10134 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49591000 1940.3368 10387.1650 6922.2108 82.0422 -81570.7921 635.3502 0.0000 0.0000 24485.7621 -37117.9251 311.1683 -61603.6872 -36941.8939 309.4999 172.4728 197.5981 349771.7750 0.8929 0.5607 LDB: ============= START OF LOAD BALANCING ============== 105755 LDB: ============== END OF LOAD BALANCING =============== 105755 LDB: =============== DONE WITH MIGRATION ================ 105755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105755 LDB: Largest compute 2547 load 0.044462 is 13.5% of average load 0.330428 LDB: Average compute 0.012442 is 3.8% of average load 0.330428 LDB: TIME 105755 LOAD: AVG 0.330428 MAX 0.352088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105755 LOAD: AVG 0.330428 MAX 0.352088 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105755 LOAD: AVG 0.330428 MAX 0.348941 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105755 LDB: =============== DONE WITH MIGRATION ================ 105755 Info: useSync: 1 useProxySync: 0 PRESSURE: 49591500 -147.81 37.1896 117.37 37.1896 3.40899 -238.045 117.37 -238.045 -67.2896 GPRESSURE: 49591500 16.8735 57.7993 196.745 1.96999 38.5455 -171.036 0.906585 -188.864 -145.687 PRESSAVG: 49591500 30.7043 -18.6951 20.3482 -18.6951 -70.5789 -7.08182 20.3482 -7.08182 -23.9049 GPRESSAVG: 49591500 30.3628 -17.5006 19.2712 -18.5878 -67.9862 -5.34253 20.3542 -9.75827 -21.8959 TIMING: 49591500 CPU: 105755, 0.0097698/step Wall: 105755, 0.0097698/step, 1.1086 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49591500 1903.2689 10364.7335 6893.2688 83.7694 -81604.1668 706.9190 0.0000 0.0000 24164.6945 -37487.5128 307.0881 -61652.2073 -37305.0881 308.8145 -70.5635 -30.0894 350312.5849 -21.2598 -19.8397 PRESSURE: 49592000 -166.459 -29.8301 329.467 -29.8301 -263.413 90.5255 329.467 90.5255 -6.91383 GPRESSURE: 49592000 -79.5029 49.1424 395.952 -143.202 -292.306 68.6203 217.434 197.147 -0.642362 PRESSAVG: 49592000 34.0424 -10.5015 37.3051 -10.5015 -26.3923 22.0741 37.3051 22.0741 -5.76158 GPRESSAVG: 49592000 34.4171 -10.7158 37.8357 -10.2172 -24.9478 21.7084 36.0958 23.4315 -5.64269 TIMING: 49592000 CPU: 105760, 0.00965826/step Wall: 105760, 0.00965826/step, 1.0946 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49592000 1901.9578 10429.2450 6862.2024 82.1365 -81220.2971 512.0506 0.0000 0.0000 24503.9707 -36928.7341 311.3996 -61432.7048 -36753.6768 309.5222 -145.5952 -124.1504 350974.6561 0.6295 1.2755 PRESSURE: 49592500 145.295 80.461 83.4075 80.461 -84.6891 -80.0192 83.4075 -80.0192 315.453 GPRESSURE: 49592500 150.729 29.4358 205.876 151.142 12.2745 63.8071 124.254 -18.2316 362.363 PRESSAVG: 49592500 -8.73928 -40.0896 -39.2772 -40.0896 -35.8468 1.58156 -39.2772 1.58156 2.73143 GPRESSAVG: 49592500 -10.8304 -44.2805 -38.0399 -37.8704 -35.2208 0.0825937 -40.4716 1.71923 3.07203 TIMING: 49592500 CPU: 105764, 0.00965916/step Wall: 105764, 0.00965916/step, 1.09336 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49592500 1913.5470 10497.0847 6908.2045 89.2821 -81515.6447 697.4986 0.0000 0.0000 24431.0773 -36978.9505 310.4733 -61410.0278 -36795.6969 310.4004 125.3531 175.1221 349752.8349 -13.9516 -14.3264 LDB: ============= START OF LOAD BALANCING ============== 105770 LDB: ============== END OF LOAD BALANCING =============== 105770 LDB: =============== DONE WITH MIGRATION ================ 105770 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105771 LDB: Largest compute 2547 load 0.043017 is 13.0% of average load 0.330020 LDB: Average compute 0.012466 is 3.8% of average load 0.330020 LDB: TIME 105771 LOAD: AVG 0.33002 MAX 0.362509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105771 LOAD: AVG 0.33002 MAX 0.362509 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105771 LOAD: AVG 0.33002 MAX 0.349455 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105771 LDB: =============== DONE WITH MIGRATION ================ 105771 Info: useSync: 1 useProxySync: 0 PRESSURE: 49593000 -261.631 -59.4858 -197.693 -59.4858 -14.7735 -55.2505 -197.693 -55.2505 -1.17745 GPRESSURE: 49593000 -94.3051 -60.1475 -270.728 11.6231 -68.6043 127.938 -238.302 -161.962 -96.0573 PRESSAVG: 49593000 52.4227 6.02554 -4.90118 6.02554 -14.947 -14.7766 -4.90118 -14.7766 1.51085 GPRESSAVG: 49593000 53.2235 7.38606 -2.85442 5.87582 -15.1346 -14.4208 -5.1078 -15.0838 0.882146 TIMING: 49593000 CPU: 105769, 0.00966881/step Wall: 105769, 0.00966881/step, 1.09311 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49593000 1896.2461 10538.5092 6877.4841 80.9853 -81369.2694 520.7988 0.0000 0.0000 24476.4258 -36978.8202 311.0496 -61455.2460 -36802.4003 310.7370 -92.5274 -86.3223 350089.3366 12.9955 12.9903 PRESSURE: 49593500 -136.179 189.122 -95.9542 189.122 424.481 -2.85342 -95.9542 -2.85342 149.655 GPRESSURE: 49593500 47.7876 274.467 40.7314 184.736 440.879 22.1683 -29.2849 105.969 41.6895 PRESSAVG: 49593500 29.1418 -4.82347 -15.4747 -4.82347 -74.9505 -67.6885 -15.4747 -67.6885 -1.03763 GPRESSAVG: 49593500 30.5656 -3.82737 -16.568 -6.24361 -75.473 -69.1861 -14.9255 -68.3201 -1.16082 TIMING: 49593500 CPU: 105774, 0.00962795/step Wall: 105774, 0.00962795/step, 1.08716 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49593500 1905.3326 10406.9950 6868.1990 76.3224 -81223.6736 507.5263 0.0000 0.0000 24593.2464 -36866.0520 312.5342 -61459.2983 -36688.4822 310.2832 145.9854 176.7855 349537.9660 -15.6155 -15.3561 PRESSURE: 49594000 -733.603 39.8151 -232.472 39.8151 -428.55 -458.443 -232.472 -458.443 -246.727 GPRESSURE: 49594000 -715.091 159.374 -141.013 -105.078 -465.266 -383.304 -226.565 -411.002 -197.89 PRESSAVG: 49594000 -13.0887 6.4836 -13.2583 6.4836 14.416 -106.763 -13.2583 -106.763 -1.70922 GPRESSAVG: 49594000 -11.2668 9.09304 -14.4678 8.31415 13.2667 -106.86 -12.4981 -107.382 -0.321197 TIMING: 49594000 CPU: 105779, 0.00969161/step Wall: 105779, 0.00969161/step, 1.093 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49594000 1919.7871 10431.5319 6879.6513 93.6751 -81234.8072 391.5207 0.0000 0.0000 24626.7492 -36891.8919 312.9599 -61518.6411 -36706.0942 310.8771 -469.6270 -459.4156 350805.0205 -0.1273 0.5595 PRESSURE: 49594500 452.5 203.497 46.9664 203.497 552.076 64.2781 46.9664 64.2781 -166.235 GPRESSURE: 49594500 400.184 -149.64 -53.8374 125.311 637.737 118.75 83.5611 -4.4914 -148.129 PRESSAVG: 49594500 -26.6447 -15.461 -18.0302 -15.461 66.5343 4.7804 -18.0302 4.7804 6.89045 GPRESSAVG: 49594500 -27.3977 -15.5117 -18.1984 -14.6332 65.3334 4.82639 -17.0788 4.13244 6.88122 TIMING: 49594500 CPU: 105784, 0.00975224/step Wall: 105784, 0.00975224/step, 1.09848 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49594500 1913.8924 10470.8948 6908.4817 84.9220 -81648.4623 770.2491 0.0000 0.0000 24340.6641 -37159.3581 309.3243 -61500.0222 -36977.4447 310.8478 279.4473 296.5975 350092.1909 15.5933 14.9389 LDB: ============= START OF LOAD BALANCING ============== 105786 LDB: ============== END OF LOAD BALANCING =============== 105786 LDB: =============== DONE WITH MIGRATION ================ 105786 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105786 LDB: Largest compute 2527 load 0.042180 is 12.8% of average load 0.330716 LDB: Average compute 0.012459 is 3.8% of average load 0.330716 LDB: TIME 105786 LOAD: AVG 0.330716 MAX 0.354199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105786 LOAD: AVG 0.330716 MAX 0.354199 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105786 LOAD: AVG 0.330716 MAX 0.350406 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105786 LDB: =============== DONE WITH MIGRATION ================ 105786 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 -78.7235 8.82497 337.731 8.82497 295.3 211.769 337.731 211.769 -195.78 GPRESSURE: 49595000 -72.2464 104.58 446.549 -19.0666 299.888 70.9079 316.615 175.945 -143.085 PRESSAVG: 49595000 -25.4036 0.476617 68.97 0.476617 71.421 -89.8952 68.97 -89.8952 -18.0895 GPRESSAVG: 49595000 -26.0602 -1.12039 69.1585 1.7004 69.2742 -88.9357 69.7561 -90.9622 -17.6381 TIMING: 49595000 CPU: 105789, 0.00976853/step Wall: 105789, 0.00976853/step, 1.09896 hours remaining, 3958.523438 MB of memory 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 1902.2276 10404.7462 6908.2598 91.1739 -81242.0893 572.4315 0.0000 0.0000 24437.9391 -36925.3111 310.5605 -61363.2503 -36747.8190 310.6783 6.9323 28.1855 352267.0933 9.3093 8.5253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49595000 PRESSURE: 49595500 224.011 6.2115 -262.526 6.2115 76.9135 -105.74 -262.526 -105.74 -419.972 GPRESSURE: 49595500 112.686 76.4437 -184.748 -29.7974 133.51 -203.808 -243.006 9.64801 -349.57 PRESSAVG: 49595500 -30.1677 5.60097 65.2087 5.60097 31.4229 -5.1751 65.2087 -5.1751 12.8878 GPRESSAVG: 49595500 -29.2727 4.19383 65.1235 4.61693 32.0007 -5.13398 66.1932 -6.14784 12.3741 TIMING: 49595500 CPU: 105794, 0.00972918/step Wall: 105794, 0.00972918/step, 1.09318 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49595500 1908.7052 10584.2150 6868.7413 96.3835 -81208.4610 630.8645 0.0000 0.0000 24325.8727 -36793.6789 309.1364 -61119.5516 -36630.3465 310.6843 -39.6825 -34.4581 351134.9234 4.7143 5.0340 PRESSURE: 49596000 -25.6648 88.4966 -10.4962 88.4966 -177.523 -142.843 -10.4962 -142.843 51.1023 GPRESSURE: 49596000 19.103 166.952 -75.6977 42.8759 -192.834 -168.943 90.4 -11.6679 36.1202 PRESSAVG: 49596000 -70.3236 30.9522 26.6235 30.9522 83.0765 -21.5808 26.6235 -21.5808 2.18502 GPRESSAVG: 49596000 -68.0354 30.2119 25.2395 31.0798 84.2898 -20.4445 27.6134 -22.5567 3.32067 TIMING: 49596000 CPU: 105798, 0.00968691/step Wall: 105798, 0.00968691/step, 1.08709 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49596000 1908.4664 10372.0841 6850.3981 96.5932 -81360.1496 564.5787 0.0000 0.0000 24361.2948 -37206.7342 309.5865 -61568.0290 -37025.2467 310.2541 -50.6951 -45.8704 349570.8561 4.9793 6.5250 LDB: ============= START OF LOAD BALANCING ============== 105802 LDB: ============== END OF LOAD BALANCING =============== 105802 LDB: =============== DONE WITH MIGRATION ================ 105802 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105802 LDB: Largest compute 2527 load 0.044250 is 13.4% of average load 0.330561 LDB: Average compute 0.012471 is 3.8% of average load 0.330561 LDB: TIME 105802 LOAD: AVG 0.330561 MAX 0.349935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105802 LOAD: AVG 0.330561 MAX 0.349935 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105802 LOAD: AVG 0.330561 MAX 0.349935 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105802 LDB: =============== DONE WITH MIGRATION ================ 105802 Info: useSync: 1 useProxySync: 0 PRESSURE: 49596500 12.1933 -80.4321 196.774 -80.4321 -307.818 57.8761 196.774 57.8761 -107.715 GPRESSURE: 49596500 102.248 13.0467 230.261 76.5181 -245.944 49.204 -80.306 138.093 -158.274 PRESSAVG: 49596500 -46.8436 -35.5325 10.4129 -35.5325 69.8345 35.9559 10.4129 35.9559 5.68422 GPRESSAVG: 49596500 -46.0501 -35.9426 11.1491 -35.1739 70.4846 35.7091 9.20477 37.2598 6.0698 TIMING: 49596500 CPU: 105803, 0.00970276/step Wall: 105803, 0.00970276/step, 1.08752 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49596500 1917.7695 10308.7426 6854.4001 83.7540 -81682.0115 637.3731 0.0000 0.0000 24325.2714 -37554.7009 309.1287 -61879.9723 -37374.0998 309.0209 -134.4465 -100.6566 349010.6293 9.5584 10.1681 PRESSURE: 49597000 -367.529 244.955 96.3664 244.955 -372.45 -15.0865 96.3664 -15.0865 -414.495 GPRESSURE: 49597000 -248.314 288.791 -18.9172 -11.5498 -376.44 -70.6709 85.8795 -104.455 -515.406 PRESSAVG: 49597000 -0.0791992 -14.1073 25.3788 -14.1073 63.9327 -49.012 25.3788 -49.012 -16.0107 GPRESSAVG: 49597000 0.229997 -14.0103 22.8024 -11.9435 61.9596 -49.2324 27.2488 -50.4546 -16.5451 TIMING: 49597000 CPU: 105808, 0.00969876/step Wall: 105808, 0.00969876/step, 1.08572 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49597000 1846.7366 10333.9720 6894.2405 81.0338 -81436.5276 469.2010 0.0000 0.0000 24272.6545 -37538.6893 308.4601 -61811.3438 -37359.2044 308.2178 -384.8245 -380.0533 349598.6724 15.9476 15.2148 PRESSURE: 49597500 142.613 14.8889 151.157 14.8889 -258.665 -310.501 151.157 -310.501 164.2 GPRESSURE: 49597500 23.0922 21.4204 129.203 77.2076 -0.448143 -420.966 493.467 -309.071 69.9118 PRESSAVG: 49597500 -58.8793 -19.0177 91.1788 -19.0177 80.3105 25.2385 91.1788 25.2385 -18.212 GPRESSAVG: 49597500 -58.2339 -17.6432 91.1185 -19.6718 80.2266 26.3755 93.7022 25.3974 -20.9032 TIMING: 49597500 CPU: 105813, 0.00970082/step Wall: 105813, 0.00970082/step, 1.08461 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49597500 1891.4765 10415.8688 6838.1755 87.6948 -81535.7386 640.1569 0.0000 0.0000 24266.4327 -37395.9333 308.3810 -61662.3660 -37211.6760 308.0102 16.0490 30.8519 349267.5915 1.0731 0.3631 LDB: ============= START OF LOAD BALANCING ============== 105817 LDB: ============== END OF LOAD BALANCING =============== 105817 LDB: =============== DONE WITH MIGRATION ================ 105817 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105817 LDB: Largest compute 2527 load 0.042678 is 12.9% of average load 0.330128 LDB: Average compute 0.012444 is 3.8% of average load 0.330128 LDB: TIME 105817 LOAD: AVG 0.330128 MAX 0.358708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105817 LOAD: AVG 0.330128 MAX 0.358708 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105817 LOAD: AVG 0.330128 MAX 0.349531 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105817 LDB: =============== DONE WITH MIGRATION ================ 105817 Info: useSync: 1 useProxySync: 0 PRESSURE: 49598000 129.665 -270.437 68.0301 -270.437 -571.496 -6.74475 68.0302 -6.74475 89.5025 GPRESSURE: 49598000 75.9089 -158.017 86.9868 -206.746 -404.152 -252.084 145.15 66.2923 76.8842 PRESSAVG: 49598000 -5.89686 -6.4474 74.954 -6.4474 28.8824 -67.6398 74.954 -67.6398 12.8685 GPRESSAVG: 49598000 -6.92936 -6.33095 74.7631 -5.78644 29.3353 -67.1129 75.4573 -66.6965 13.4101 TIMING: 49598000 CPU: 105818, 0.00976541/step Wall: 105818, 0.00976541/step, 1.09047 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49598000 1931.2615 10435.4231 6900.5633 87.2532 -81385.4005 546.8707 0.0000 0.0000 24549.0028 -36935.0258 311.9719 -61484.0286 -36757.7525 310.2268 -117.4429 -83.7864 349452.2271 11.9513 11.9387 PRESSURE: 49598500 -54.0401 -57.2672 248.195 -57.2672 106.089 -263.205 248.195 -263.205 82.7218 GPRESSURE: 49598500 -4.18937 -212.377 169.037 112.025 138.513 -324.299 320.459 -282.551 70.5571 PRESSAVG: 49598500 19.1256 -34.7114 101.039 -34.7114 -70.7795 -8.86747 101.039 -8.86747 -13.6588 GPRESSAVG: 49598500 19.2817 -35.3586 101.192 -34.5781 -72.0345 -9.39861 99.7077 -12.0718 -14.4195 TIMING: 49598500 CPU: 105823, 0.00971772/step Wall: 105823, 0.00971772/step, 1.0838 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49598500 1876.7923 10523.9403 6835.9395 123.3244 -81496.7217 789.3890 0.0000 0.0000 24461.4360 -36885.9001 310.8591 -61347.3361 -36705.4192 310.9332 44.9236 68.2936 351669.6318 -21.7709 -22.3908 PRESSURE: 49599000 -52.0763 205.461 384.361 205.461 -34.1761 159.009 384.361 159.009 -312.915 GPRESSURE: 49599000 -6.30507 90.6099 310.476 79.845 -69.9033 185.881 207.265 141.355 -333.952 PRESSAVG: 49599000 -13.4131 -27.1116 27.2784 -27.1116 22.8289 2.96888 27.2784 2.96888 17.4636 GPRESSAVG: 49599000 -12.8164 -25.5056 26.2109 -27.2631 22.913 3.46992 25.556 4.36004 16.4151 TIMING: 49599000 CPU: 105828, 0.00971083/step Wall: 105828, 0.00971083/step, 1.08168 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49599000 1918.9824 10515.9078 6861.1457 96.8502 -81325.8392 515.4707 0.0000 0.0000 24502.5430 -36914.9394 311.3815 -61417.4824 -36737.2513 311.0465 -133.0557 -136.7202 351745.6392 8.9598 8.8372 LDB: ============= START OF LOAD BALANCING ============== 105833 LDB: ============== END OF LOAD BALANCING =============== 105833 LDB: =============== DONE WITH MIGRATION ================ 105833 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105833 LDB: Largest compute 2527 load 0.045841 is 13.9% of average load 0.330652 LDB: Average compute 0.012436 is 3.8% of average load 0.330652 LDB: TIME 105833 LOAD: AVG 0.330652 MAX 0.353586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105833 LOAD: AVG 0.330652 MAX 0.353586 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105833 LOAD: AVG 0.330652 MAX 0.349872 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105833 LDB: =============== DONE WITH MIGRATION ================ 105833 Info: useSync: 1 useProxySync: 0 PRESSURE: 49599500 -757.899 67.6294 -8.88668 67.6294 52.5553 -204.997 -8.88668 -204.997 -179.783 GPRESSURE: 49599500 -487.596 -28.7477 -6.58186 -28.0853 23.4573 -99.7759 166.895 -137.671 -295.343 PRESSAVG: 49599500 -38.0389 3.23282 112.343 3.23282 55.7659 2.09382 112.343 2.09382 -9.53308 GPRESSAVG: 49599500 -36.503 0.944931 112.994 3.75854 55.4173 2.33394 113.057 2.21513 -8.97865 TIMING: 49599500 CPU: 105832, 0.00973203/step Wall: 105832, 0.00973203/step, 1.08269 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49599500 1924.8119 10428.6573 6882.0039 100.0388 -81328.9699 602.4991 0.0000 0.0000 24630.6712 -36760.2877 313.0098 -61390.9589 -36584.2806 311.8801 -295.0423 -253.1606 349613.8521 2.7313 3.3119 WRITING COORDINATES TO DCD FILE AT STEP 49600000 WRITING COORDINATES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49600000 -381.351 62.8204 181.782 62.8204 -313.569 62.038 181.782 62.038 -323.597 GPRESSURE: 49600000 -307.062 222.741 -22.7359 86.191 -349.414 -2.41644 295.122 66.1528 -303.112 PRESSAVG: 49600000 -17.1289 40.1765 84.2216 40.1765 -19.7355 23.4801 84.2216 23.4801 2.14462 GPRESSAVG: 49600000 -17.3373 40.1309 82.5065 39.5636 -20.5318 19.966 82.9535 21.6415 2.42137 TIMING: 49600000 CPU: 105837, 0.00971737/step Wall: 105837, 0.00971737/step, 1.07971 hours remaining, 3958.523438 MB of memory 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 1891.8882 10489.1215 6907.8305 82.8284 -80968.1432 385.9553 0.0000 0.0000 24452.3840 -36758.1354 310.7441 -61210.5194 -36589.0137 312.1389 -339.5057 -319.8626 349556.5226 -11.5732 -11.8159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49600000 PRESSURE: 49600500 219.125 28.1439 -66.8277 28.1439 -16.2212 -400.55 -66.8277 -400.55 188.323 GPRESSURE: 49600500 229.089 57.9763 -189.897 -49.5458 88.9221 -426.567 -54.0647 -287.283 98.6482 PRESSAVG: 49600500 22.7148 17.6602 90.8307 17.6602 -36.0315 -23.1123 90.8307 -23.1123 7.20415 GPRESSAVG: 49600500 23.5984 16.5278 91.0376 16.1106 -35.1929 -23.319 89.9829 -21.8215 7.22484 TIMING: 49600500 CPU: 105842, 0.00970375/step Wall: 105842, 0.00970375/step, 1.07685 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49600500 1942.8280 10486.0737 6868.7919 89.6750 -81180.6477 562.6535 0.0000 0.0000 24493.9343 -36736.6912 311.2721 -61230.6255 -36555.3086 312.3080 130.4092 138.8865 349841.0145 -2.0375 -1.4565 LDB: ============= START OF LOAD BALANCING ============== 105848 LDB: ============== END OF LOAD BALANCING =============== 105848 LDB: =============== DONE WITH MIGRATION ================ 105848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105849 LDB: Largest compute 2637 load 0.045668 is 13.8% of average load 0.329832 LDB: Average compute 0.012453 is 3.8% of average load 0.329832 LDB: TIME 105849 LOAD: AVG 0.329832 MAX 0.360727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105849 LOAD: AVG 0.329832 MAX 0.360727 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105849 LOAD: AVG 0.329832 MAX 0.34924 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105849 LDB: =============== DONE WITH MIGRATION ================ 105849 Info: useSync: 1 useProxySync: 0 PRESSURE: 49601000 -45.6076 -101.123 288.577 -101.123 132.134 159.805 288.577 159.805 -114.27 GPRESSURE: 49601000 97.6043 -108.403 245.03 -195.397 -25.3912 286.218 211.64 153.948 -22.5888 PRESSAVG: 49601000 8.75893 -7.84327 18.4695 -7.84327 -16.4011 -0.526575 18.4695 -0.526575 14.8669 GPRESSAVG: 49601000 8.44134 -6.54693 17.5445 -7.83077 -16.3046 -1.63299 18.501 1.18313 14.8249 TIMING: 49601000 CPU: 105847, 0.00974936/step Wall: 105847, 0.00974936/step, 1.08055 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49601000 1900.5578 10434.0289 6923.4601 87.9983 -81030.3367 532.1083 0.0000 0.0000 24372.0628 -36780.1205 309.7233 -61152.1833 -36610.8364 311.5006 -9.2477 16.5414 350010.9991 2.4082 2.3205 PRESSURE: 49601500 24.0678 23.2667 230.426 23.2667 -147.704 103.132 230.426 103.132 145.911 GPRESSURE: 49601500 24.0908 -44.2024 368.144 50.2572 1.00531 33.3189 185.7 48.8181 119.971 PRESSAVG: 49601500 28.3565 48.0924 29.6412 48.0924 2.28939 -0.665582 29.6412 -0.665582 -3.09542 GPRESSAVG: 49601500 29.0493 46.232 29.2934 48.0455 2.65434 -0.593052 28.7054 -1.45602 -2.68152 TIMING: 49601500 CPU: 105852, 0.00969726/step Wall: 105852, 0.00969726/step, 1.07343 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49601500 1953.7627 10404.2378 6914.1532 90.4682 -81235.0531 415.8075 0.0000 0.0000 24393.5553 -37063.0683 309.9965 -61456.6237 -36882.1212 311.2953 7.4252 48.3558 349679.2920 9.1835 9.6740 PRESSURE: 49602000 -362.755 -219.873 -27.6111 -219.873 -55.2555 364.58 -27.6111 364.58 291.812 GPRESSURE: 49602000 -265.378 -265.796 37.8096 -60.8547 -12.4955 353.934 10.892 435.72 278.023 PRESSAVG: 49602000 -21.7293 31.8598 40.861 31.8598 2.69683 -29.4567 40.861 -29.4567 -7.24089 GPRESSAVG: 49602000 -22.8825 32.4808 41.3098 30.5684 2.74312 -29.6656 39.2275 -29.2803 -6.61943 TIMING: 49602000 CPU: 105857, 0.00970565/step Wall: 105857, 0.00970565/step, 1.07301 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49602000 1918.6877 10517.5550 6898.0216 94.3121 -81471.6960 669.0624 0.0000 0.0000 24329.7253 -37044.3319 309.1853 -61374.0572 -36873.2172 310.0939 -42.0662 0.0500 350824.1984 -8.7578 -8.9196 PRESSURE: 49602500 -149.66 121.534 -154.36 121.534 722.203 59.0229 -154.36 59.0229 -368.459 GPRESSURE: 49602500 -70.8654 190.331 -141.307 -25.4221 628.349 32.3367 51.9239 105.526 -316.032 PRESSAVG: 49602500 17.7319 34.655 29.4512 34.655 23.605 76.7057 29.4512 76.7057 -1.1746 GPRESSAVG: 49602500 17.8842 34.6936 30.3043 37.022 23.048 76.9484 30.8421 76.9418 -1.08579 TIMING: 49602500 CPU: 105862, 0.00975672/step Wall: 105862, 0.00975672/step, 1.0773 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49602500 1921.8133 10526.0982 6903.4094 96.2117 -81404.3151 707.9694 0.0000 0.0000 24643.1731 -36605.6401 313.1687 -61248.8132 -36420.4559 311.7819 68.0281 80.4841 350176.6380 13.3875 13.2822 LDB: ============= START OF LOAD BALANCING ============== 105864 LDB: ============== END OF LOAD BALANCING =============== 105864 LDB: =============== DONE WITH MIGRATION ================ 105864 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105864 LDB: Largest compute 2522 load 0.044800 is 13.5% of average load 0.331333 LDB: Average compute 0.012447 is 3.8% of average load 0.331333 LDB: TIME 105864 LOAD: AVG 0.331333 MAX 0.354309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105864 LOAD: AVG 0.331333 MAX 0.354309 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105864 LOAD: AVG 0.331333 MAX 0.349578 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105864 LDB: =============== DONE WITH MIGRATION ================ 105864 Info: useSync: 1 useProxySync: 0 PRESSURE: 49603000 -72.3597 175.222 135.959 175.222 160.239 -29.8355 135.959 -29.8355 56.4348 GPRESSURE: 49603000 -93.6125 30.0993 155.112 310.488 251.957 81.0979 -5.97126 -86.3154 125.81 PRESSAVG: 49603000 8.45311 -0.620704 59.5047 -0.620704 -30.1704 6.0347 59.5047 6.0347 -1.87097 GPRESSAVG: 49603000 8.18158 -0.877365 60.2239 0.750016 -30.7433 2.96058 57.9588 7.60578 1.60969 TIMING: 49603000 CPU: 105866, 0.00976367/step Wall: 105866, 0.00976367/step, 1.07672 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49603000 1964.7863 10321.9741 6885.5383 82.9882 -81605.1457 786.3909 0.0000 0.0000 24577.0406 -36986.4274 312.3282 -61563.4679 -36798.5044 312.0658 48.1045 94.7184 351132.2042 -7.8628 -6.9840 PRESSURE: 49603500 317.622 14.8512 -280.569 14.8512 -289.041 -29.9207 -280.569 -29.9207 -69.7647 GPRESSURE: 49603500 231.849 9.38926 -375.668 -94.7903 -216.687 -53.9881 -299.295 98.5109 -1.90369 PRESSAVG: 49603500 -69.4532 20.2659 33.4387 20.2659 35.5903 -8.63164 33.4387 -8.63164 -2.29413 GPRESSAVG: 49603500 -66.4915 19.6386 31.1514 19.302 35.0413 -9.16713 34.1053 -6.72177 -2.1932 TIMING: 49603500 CPU: 105871, 0.00974708/step Wall: 105871, 0.00974708/step, 1.07353 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49603500 1904.4212 10396.7484 6898.4770 83.4925 -81388.0156 625.7208 0.0000 0.0000 24381.4055 -37097.7504 309.8421 -61479.1558 -36923.4192 310.2573 -13.7277 4.4195 350196.2852 -12.0524 -11.2145 PRESSURE: 49604000 -308.013 -289.492 63.7047 -289.492 -2.664 -283.964 63.7047 -283.964 523.654 GPRESSURE: 49604000 -172.455 -51.7239 59.3344 -347.536 -35.2045 -178.45 175.727 -213.866 523.571 PRESSAVG: 49604000 -39.2246 18.1127 46.5111 18.1127 40.7647 27.1635 46.5111 27.1635 -19.201 GPRESSAVG: 49604000 -38.5683 20.0463 47.1994 18.5544 40.6218 27.3895 47.7257 25.3503 -18.67 TIMING: 49604000 CPU: 105876, 0.00974501/step Wall: 105876, 0.00974501/step, 1.07195 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49604000 1882.0644 10506.5238 6906.4969 88.0045 -81371.4910 685.0827 0.0000 0.0000 24602.9940 -36700.3246 312.6580 -61303.3187 -36523.0689 311.4096 70.9925 105.3036 349030.1138 -5.8869 -5.5389 LDB: ============= START OF LOAD BALANCING ============== 105879 LDB: ============== END OF LOAD BALANCING =============== 105879 LDB: =============== DONE WITH MIGRATION ================ 105879 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105880 LDB: Largest compute 2522 load 0.043111 is 13.1% of average load 0.330015 LDB: Average compute 0.012427 is 3.8% of average load 0.330015 LDB: TIME 105880 LOAD: AVG 0.330015 MAX 0.354807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105880 LOAD: AVG 0.330015 MAX 0.354807 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105880 LOAD: AVG 0.330015 MAX 0.346684 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105880 LDB: =============== DONE WITH MIGRATION ================ 105880 Info: useSync: 1 useProxySync: 0 PRESSURE: 49604500 245.625 -65.3022 -77.6877 -65.3022 -291.441 17.5547 -77.6877 17.5547 -80.034 GPRESSURE: 49604500 225.002 -33.8027 -90.538 68.0711 -314.701 62.6365 -11.0314 13.3607 13.1445 PRESSAVG: 49604500 -20.3533 12.4751 -9.37649 12.4751 35.5705 20.2303 -9.37649 20.2303 17.9019 GPRESSAVG: 49604500 -19.2853 14.7369 -7.11806 12.3352 35.2062 19.537 -9.29844 19.8861 17.8555 TIMING: 49604500 CPU: 105881, 0.00966951/step Wall: 105881, 0.00966951/step, 1.0623 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49604500 1900.1770 10342.7125 6874.0962 93.1514 -81741.5916 867.4776 0.0000 0.0000 24512.9744 -37151.0026 311.5141 -61663.9770 -36970.2520 310.0134 -41.9500 -25.5182 350415.0845 11.0397 11.2588 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 -161.758 -157.154 56.1132 -157.154 -440.793 25.3398 56.1132 25.3398 -173.712 GPRESSURE: 49605000 71.8791 -309.699 2.65261 -82.3683 -509.086 -12.1294 248.058 10.6673 -256.309 PRESSAVG: 49605000 40.7321 -19.7295 -12.725 -19.7295 -20.5366 22.1343 -12.725 22.1343 -2.89816 GPRESSAVG: 49605000 40.1842 -21.9886 -13.0391 -17.9001 -20.3782 21.1838 -12.9251 19.5764 -4.69192 TIMING: 49605000 CPU: 105886, 0.00966441/step Wall: 105886, 0.0096644/step, 1.0604 hours remaining, 3958.523438 MB of memory 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 1963.5162 10378.9991 6836.0678 97.8681 -81197.9687 525.8764 0.0000 0.0000 24305.6841 -37089.9572 308.8798 -61395.6413 -36922.9989 309.8717 -258.7544 -231.1719 351459.5664 5.7658 5.0380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49605000 PRESSURE: 49605500 -71.5439 267.626 582.759 267.626 37.3438 -211.504 582.759 -211.504 -80.8495 GPRESSURE: 49605500 -157.198 89.1279 510.169 211.933 -17.767 -242.15 425.624 -96.1714 63.9348 PRESSAVG: 49605500 31.6223 13.7329 39.5914 13.7329 -64.157 3.4756 39.5914 3.4756 -9.57693 GPRESSAVG: 49605500 28.5989 11.8419 41.0023 11.3015 -63.7664 4.98899 38.5043 4.69812 -9.9437 TIMING: 49605500 CPU: 105891, 0.00970358/step Wall: 105891, 0.00970358/step, 1.06335 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49605500 1913.3931 10495.3799 6885.8358 85.1011 -81335.7545 483.4572 0.0000 0.0000 24502.3952 -36970.1922 311.3796 -61472.5874 -36778.2619 309.9700 -38.3499 -37.0101 350954.0561 -14.0372 -15.0370 LDB: ============= START OF LOAD BALANCING ============== 105895 LDB: ============== END OF LOAD BALANCING =============== 105895 LDB: =============== DONE WITH MIGRATION ================ 105895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105895 LDB: Largest compute 2514 load 0.042925 is 13.1% of average load 0.328403 LDB: Average compute 0.012430 is 3.8% of average load 0.328403 LDB: TIME 105895 LOAD: AVG 0.328403 MAX 0.364875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105895 LOAD: AVG 0.328403 MAX 0.364875 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105895 LOAD: AVG 0.328403 MAX 0.347599 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105895 LDB: =============== DONE WITH MIGRATION ================ 105895 Info: useSync: 1 useProxySync: 0 PRESSURE: 49606000 -346.512 -64.0512 206.19 -64.0512 45.2147 -215.11 206.19 -215.11 -306.406 GPRESSURE: 49606000 -361.693 168.427 159.664 -57.884 74.5473 -354.452 236.496 -37.4629 -291.481 PRESSAVG: 49606000 -1.77485 43.7639 58.9791 43.7639 -17.1087 0.769185 58.9791 0.769185 32.7547 GPRESSAVG: 49606000 -2.04789 45.4196 58.3242 44.6836 -18.4468 0.887046 59.1053 -1.51016 33.2041 TIMING: 49606000 CPU: 105896, 0.00970755/step Wall: 105896, 0.00970755/step, 1.06244 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49606000 1938.0192 10601.4285 6856.1086 86.6274 -81354.2562 674.8350 0.0000 0.0000 24316.0249 -36881.2126 309.0112 -61197.2375 -36705.0757 310.2151 -202.5676 -192.8756 351459.8332 4.6237 4.2365 PRESSURE: 49606500 -164.575 294.119 332.3 294.119 -101.133 55.857 332.3 55.857 -298.597 GPRESSURE: 49606500 -63.3106 250.027 231.648 307.975 -162.703 163.48 330.989 1.5215 -239.302 PRESSAVG: 49606500 6.58638 40.4858 88.0031 40.4858 24.1523 -55.6955 88.0031 -55.6955 15.3942 GPRESSAVG: 49606500 6.52005 39.8783 88.6802 40.9845 25.3304 -55.9271 86.2902 -55.6395 15.7525 TIMING: 49606500 CPU: 105900, 0.0096646/step Wall: 105900, 0.0096646/step, 1.05639 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49606500 1918.1427 10514.8748 6885.9837 93.0569 -81470.6322 582.3326 0.0000 0.0000 24302.1629 -37174.0786 308.8350 -61476.2415 -36998.0329 310.4465 -188.1017 -155.1051 349225.6035 15.3776 15.8677 PRESSURE: 49607000 49.4685 -210.964 253.528 -210.964 37.3186 -137.499 253.528 -137.499 -124.39 GPRESSURE: 49607000 27.8252 1.67727 221.512 -162.96 132.663 -145.423 226.812 13.9735 -166.267 PRESSAVG: 49607000 72.713 27.1362 47.0186 27.1362 -71.1396 47.9226 47.0186 47.9226 -2.70744 GPRESSAVG: 49607000 71.978 26.8779 45.422 26.1393 -70.9881 47.5697 46.0627 48.5394 -2.12655 TIMING: 49607000 CPU: 105905, 0.00975808/step Wall: 105905, 0.00975808/step, 1.06526 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49607000 1925.9639 10526.6977 6950.8370 99.7458 -81390.2017 674.3629 0.0000 0.0000 24234.6268 -36977.9675 307.9768 -61212.5943 -36807.6410 309.9423 -12.5343 -1.9261 350196.7778 -0.3780 -0.3789 LDB: ============= START OF LOAD BALANCING ============== 105910 LDB: ============== END OF LOAD BALANCING =============== 105910 LDB: =============== DONE WITH MIGRATION ================ 105910 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105911 LDB: Largest compute 2503 load 0.042227 is 12.7% of average load 0.332286 LDB: Average compute 0.012464 is 3.8% of average load 0.332286 LDB: TIME 105911 LOAD: AVG 0.332286 MAX 0.360383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105911 LOAD: AVG 0.332286 MAX 0.360383 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105911 LOAD: AVG 0.332286 MAX 0.351146 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105911 LDB: =============== DONE WITH MIGRATION ================ 105911 Info: useSync: 1 useProxySync: 0 PRESSURE: 49607500 72.8696 -71.2339 -174.104 -71.2339 79.3345 90.1848 -174.104 90.1848 -300.708 GPRESSURE: 49607500 99.0605 -32.9657 -141.911 52.8786 59.9641 126.889 -175.224 80.3344 -169.074 PRESSAVG: 49607500 15.7481 -48.8252 -2.16657 -48.8252 -23.3676 8.33725 -2.16657 8.33725 3.78292 GPRESSAVG: 49607500 16.8732 -51.5101 -3.61998 -47.1903 -21.5238 7.18599 -0.888909 8.76592 3.05889 TIMING: 49607500 CPU: 105910, 0.00979575/step Wall: 105910, 0.00979575/step, 1.06801 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49607500 1874.2543 10531.7192 6928.0694 101.0502 -81529.8711 632.0694 0.0000 0.0000 24374.8740 -37087.8345 309.7591 -61462.7086 -36905.5566 309.6422 -49.5014 -3.3497 350131.7048 -1.2789 -0.5306 PRESSURE: 49608000 -559.635 250.127 -82.5752 250.127 52.1492 131.159 -82.5753 131.159 312.792 GPRESSURE: 49608000 -501.659 47.0153 -107.917 191.071 108.467 141.164 47.5274 194.174 203.837 PRESSAVG: 49608000 -76.884 -72.7287 -59.8147 -72.7287 12.7686 -12.7231 -59.8147 -12.7231 18.4353 GPRESSAVG: 49608000 -77.0478 -71.18 -60.1718 -72.2713 13.3498 -11.3672 -60.7606 -15.4345 17.4059 TIMING: 49608000 CPU: 105915, 0.00967741/step Wall: 105915, 0.00967742/step, 1.05376 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49608000 1935.4638 10479.6543 6854.2838 81.8098 -81035.9359 587.7528 0.0000 0.0000 24349.7943 -36747.1771 309.4404 -61096.9714 -36569.6986 311.1699 -64.8977 -63.1185 350540.1089 -15.2267 -15.4307 PRESSURE: 49608500 137.534 -223.125 37.7666 -223.125 155.339 61.8188 37.7666 61.8188 -145.465 GPRESSURE: 49608500 95.5099 -12.4249 213.756 -252.179 229.166 30.6564 46.8502 90.365 -116.334 PRESSAVG: 49608500 19.2742 -8.09769 9.91181 -8.09769 -59.1623 -10.1282 9.91181 -10.1282 -16.8801 GPRESSAVG: 49608500 19.5378 -9.92534 9.76346 -8.23374 -58.9059 -11.1989 10.997 -7.89695 -17.7197 TIMING: 49608500 CPU: 105920, 0.00968496/step Wall: 105920, 0.00968496/step, 1.05324 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49608500 1954.1963 10519.5252 6903.0360 78.0343 -81455.6987 755.6025 0.0000 0.0000 24552.1278 -36693.1767 312.0116 -61245.3045 -36521.0472 311.6698 49.1358 69.4474 351144.5539 -18.9227 -19.0292 LDB: ============= START OF LOAD BALANCING ============== 105926 LDB: ============== END OF LOAD BALANCING =============== 105926 LDB: =============== DONE WITH MIGRATION ================ 105926 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105926 LDB: Largest compute 95 load 0.042472 is 12.9% of average load 0.329104 LDB: Average compute 0.012452 is 3.8% of average load 0.329104 LDB: TIME 105926 LOAD: AVG 0.329104 MAX 0.369712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105926 LOAD: AVG 0.329104 MAX 0.369712 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105926 LOAD: AVG 0.329104 MAX 0.347478 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105926 LDB: =============== DONE WITH MIGRATION ================ 105926 Info: useSync: 1 useProxySync: 0 PRESSURE: 49609000 -229.408 -108.41 -59.6826 -108.41 -9.14643 100.741 -59.6826 100.741 14.494 GPRESSURE: 49609000 -222.588 -65.3426 -155.815 -92.7846 -22.1135 24.5513 -94.3194 19.3988 94.8006 PRESSAVG: 49609000 22.9972 49.4101 26.6194 49.4101 2.57107 34.9765 26.6194 34.9765 -8.96983 GPRESSAVG: 49609000 24.1542 51.463 26.9533 49.2641 2.74274 34.6052 27.1271 36.1284 -8.36567 TIMING: 49609000 CPU: 105925, 0.00982503/step Wall: 105925, 0.00982503/step, 1.06711 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49609000 1897.5659 10527.3985 6890.7887 99.1155 -81075.6354 378.6498 0.0000 0.0000 24489.7591 -36792.3580 311.2190 -61282.1170 -36616.9545 311.1270 -74.6868 -49.9671 351638.2592 5.5328 6.1771 PRESSURE: 49609500 55.2889 13.3165 333.831 13.3165 118.081 155.546 333.831 155.546 -99.4062 GPRESSURE: 49609500 65.321 69.8848 142.69 -11.8632 -41.1192 55.5543 345.26 287.623 97.5624 PRESSAVG: 49609500 -2.7754 -7.61305 33.6377 -7.61305 -23.6327 133.628 33.6377 133.628 -10.4392 GPRESSAVG: 49609500 -3.12477 -6.10747 35.0894 -7.22997 -24.5028 134.357 32.9397 134.893 -9.61946 TIMING: 49609500 CPU: 105930, 0.00979524/step Wall: 105930, 0.00979524/step, 1.06251 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49609500 1877.3397 10258.2228 6836.8580 100.2906 -81286.8849 592.8542 0.0000 0.0000 24395.0757 -37226.2438 310.0158 -61621.3195 -37059.9375 309.7270 24.6545 40.5881 349786.4783 -12.2824 -12.4157 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 -177.333 -54.0437 4.58217 -54.0437 12.2695 115.34 4.58217 115.34 -98.5931 GPRESSURE: 49610000 -112.593 108.055 -7.21374 -29.3327 -59.468 110.019 -45.2914 198.622 -41.7341 PRESSAVG: 49610000 14.0767 24.6698 -12.86 24.6698 -52.1182 69.1084 -12.86 69.1084 1.67233 GPRESSAVG: 49610000 13.4742 23.2032 -13.0538 26.0223 -52.961 68.5176 -12.1685 66.9457 1.0667 TIMING: 49610000 CPU: 105935, 0.00984185/step Wall: 105935, 0.00984185/step, 1.0662 hours remaining, 3958.523438 MB of memory 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 1934.0871 10460.0305 6875.3012 82.0020 -81401.7112 570.2286 0.0000 0.0000 24417.6532 -37062.4085 310.3027 -61480.0618 -36887.3751 308.9054 -87.8856 -71.2649 350390.9036 -12.1230 -12.8067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49610000 PRESSURE: 49610500 -44.9717 165.359 45.4726 165.359 -451.256 -240.353 45.4726 -240.353 449.482 GPRESSURE: 49610500 107.239 57.6114 -72.4367 100.799 -443.315 -234.317 18.4607 -131.122 322.997 PRESSAVG: 49610500 73.4788 -3.96255 37.6864 -3.96255 -51.7853 59.9623 37.6864 59.9623 17.039 GPRESSAVG: 49610500 71.2945 -3.03542 37.6846 -4.23915 -52.9881 58.9556 37.6754 62.3965 17.2706 TIMING: 49610500 CPU: 105939, 0.00978806/step Wall: 105939, 0.00978806/step, 1.05901 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49610500 1924.4619 10398.0533 6914.9098 83.3481 -81381.9827 564.6052 0.0000 0.0000 24358.6776 -37137.9269 309.5532 -61496.6045 -36960.5552 309.9803 -15.5818 -4.3597 350081.6744 12.9108 11.8590 LDB: ============= START OF LOAD BALANCING ============== 105942 LDB: ============== END OF LOAD BALANCING =============== 105942 LDB: =============== DONE WITH MIGRATION ================ 105942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105942 LDB: Largest compute 1618 load 0.042141 is 12.8% of average load 0.330147 LDB: Average compute 0.012470 is 3.8% of average load 0.330147 LDB: TIME 105942 LOAD: AVG 0.330147 MAX 0.356692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105942 LOAD: AVG 0.330147 MAX 0.356692 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105942 LOAD: AVG 0.330147 MAX 0.349403 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105942 LDB: =============== DONE WITH MIGRATION ================ 105942 Info: useSync: 1 useProxySync: 0 PRESSURE: 49611000 -393.691 483.011 -382.822 483.011 356.873 137.107 -382.822 137.107 48.9804 GPRESSURE: 49611000 -327.207 518.129 -350.653 310.943 159.356 112.853 -149.783 244.16 217.143 PRESSAVG: 49611000 23.0826 31.3127 -2.74033 31.3127 28.7865 -34.6349 -2.74033 -34.6349 13.0179 GPRESSAVG: 49611000 23.2213 32.5193 -2.68519 30.7856 26.8261 -34.7791 -1.71112 -35.1849 15.2063 TIMING: 49611000 CPU: 105944, 0.00976825/step Wall: 105944, 0.00976825/step, 1.05551 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49611000 1906.9043 10417.0887 6889.3037 87.0322 -81495.2212 716.2378 0.0000 0.0000 24387.1747 -37091.4798 309.9154 -61478.6545 -36912.8389 309.2942 4.0542 16.4304 349700.7089 21.6290 21.7512 PRESSURE: 49611500 520.958 300.53 74.1708 300.53 280.425 -126.17 74.1708 -126.17 234.382 GPRESSURE: 49611500 521.508 280.496 227.287 259.051 312.204 -151.572 71.2316 -244.931 147.644 PRESSAVG: 49611500 89.1807 -5.98701 -49.1522 -5.98701 -28.1209 -24.0057 -49.1522 -24.0057 -9.7359 GPRESSAVG: 49611500 90.7496 -6.55925 -48.9557 -4.07128 -28.1139 -24.5646 -49.2151 -23.3423 -11.0804 TIMING: 49611500 CPU: 105949, 0.00973687/step Wall: 105949, 0.00973687/step, 1.05077 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49611500 1919.1539 10452.8872 6874.7722 82.4670 -81687.5317 882.0305 0.0000 0.0000 24330.1732 -37146.0477 309.1910 -61476.2210 -36961.8041 310.0154 345.2553 327.1187 349627.4090 17.1080 17.1851 PRESSURE: 49612000 -214.436 -12.9644 -68.9634 -12.9644 29.0654 666.978 -68.9634 666.978 649.035 GPRESSURE: 49612000 -165.348 -285.684 -61.693 -21.2255 -64.7537 516.057 -72.83 713.835 726.872 PRESSAVG: 49612000 66.5318 1.5075 -12.5741 1.5075 -57.3109 1.28316 -12.5741 1.28316 15.0043 GPRESSAVG: 49612000 64.3094 3.24532 -13.8481 -0.759203 -57.405 0.21805 -12.8081 3.14643 15.7556 TIMING: 49612000 CPU: 105954, 0.00975679/step Wall: 105954, 0.00975679/step, 1.05156 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49612000 1920.5810 10479.5725 6841.5193 82.5375 -81336.2968 619.3262 0.0000 0.0000 24448.6964 -36944.0638 310.6972 -61392.7603 -36768.8422 310.2861 154.5549 165.5903 349392.0007 8.0750 7.5534 LDB: ============= START OF LOAD BALANCING ============== 105957 LDB: ============== END OF LOAD BALANCING =============== 105957 LDB: =============== DONE WITH MIGRATION ================ 105957 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105958 LDB: Largest compute 2523 load 0.043602 is 13.1% of average load 0.331994 LDB: Average compute 0.012516 is 3.8% of average load 0.331994 LDB: TIME 105958 LOAD: AVG 0.331994 MAX 0.35834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105958 LOAD: AVG 0.331994 MAX 0.35834 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105958 LOAD: AVG 0.331994 MAX 0.351137 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105958 LDB: =============== DONE WITH MIGRATION ================ 105958 Info: useSync: 1 useProxySync: 0 PRESSURE: 49612500 -353.082 93.6545 110.308 93.6545 -153.489 237.478 110.308 237.478 158.162 GPRESSURE: 49612500 -260.815 220.833 196.016 21.9325 -297.91 322.682 74.0634 233.452 269.471 PRESSAVG: 49612500 48.0871 34.678 49.4403 34.678 -27.1711 -37.242 49.4403 -37.242 -14.4014 GPRESSAVG: 49612500 49.6122 35.441 50.6903 33.6419 -27.3338 -36.4388 48.553 -39.6543 -14.6888 TIMING: 49612500 CPU: 105959, 0.00978195/step Wall: 105959, 0.00978195/step, 1.05292 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49612500 1942.3623 10468.1068 6877.7378 84.8229 -81605.5638 726.5323 0.0000 0.0000 24505.0173 -37000.9845 311.4129 -61506.0018 -36806.2430 312.1948 -116.1365 -96.4182 349836.2079 2.1715 2.5299 PRESSURE: 49613000 -70.0627 -160.746 -134.546 -160.746 -32.5272 -153.447 -134.546 -153.447 -360.771 GPRESSURE: 49613000 22.8306 -268.415 -147.991 -133.555 -33.3819 -145.544 -219.646 -179.719 -363.026 PRESSAVG: 49613000 -6.35033 -48.8505 -15.8863 -48.8505 -82.8442 -21.9992 -15.8863 -21.9992 20.3853 GPRESSAVG: 49613000 -6.84666 -48.6931 -16.6535 -46.8511 -81.5318 -20.5677 -15.5042 -21.1658 21.7677 TIMING: 49613000 CPU: 105964, 0.00976446/step Wall: 105964, 0.00976446/step, 1.04968 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49613000 1977.2043 10437.0982 6857.8371 87.7979 -81284.2820 490.4298 0.0000 0.0000 24536.7215 -36897.1933 311.8159 -61433.9148 -36711.1546 311.0307 -154.4537 -124.5256 349995.4251 -22.9364 -22.2036 PRESSURE: 49613500 208.912 -203.569 -131.795 -203.569 335.02 82.3367 -131.795 82.3367 -14.5754 GPRESSURE: 49613500 229.85 -352.598 -60.4351 -262.621 294.072 -62.0467 -175.81 79.2623 29.9876 PRESSAVG: 49613500 5.64361 -16.6035 31.9073 -16.6035 -23.7162 48.9987 31.9073 48.9987 -1.97516 GPRESSAVG: 49613500 6.53918 -16.688 32.808 -16.3612 -24.5499 50.6467 33.6386 48.6411 -0.591319 TIMING: 49613500 CPU: 105969, 0.00978226/step Wall: 105969, 0.00978226/step, 1.05023 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49613500 1905.4057 10418.9576 6845.6750 92.2088 -81509.6035 811.9150 0.0000 0.0000 24509.2824 -36926.1589 311.4672 -61435.4414 -36740.2944 310.8807 176.4522 184.6364 350114.4017 -6.6826 -6.2007 LDB: ============= START OF LOAD BALANCING ============== 105973 LDB: ============== END OF LOAD BALANCING =============== 105973 LDB: =============== DONE WITH MIGRATION ================ 105973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105973 LDB: Largest compute 2503 load 0.041771 is 12.7% of average load 0.328829 LDB: Average compute 0.012451 is 3.8% of average load 0.328829 LDB: TIME 105973 LOAD: AVG 0.328829 MAX 0.357275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105973 LOAD: AVG 0.328829 MAX 0.357275 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105973 LOAD: AVG 0.328829 MAX 0.348327 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105973 LDB: =============== DONE WITH MIGRATION ================ 105973 Info: useSync: 1 useProxySync: 0 PRESSURE: 49614000 -174.16 128.257 -43.7621 128.257 -71.8574 -299.004 -43.7621 -299.004 311.101 GPRESSURE: 49614000 -52.8187 253.708 -33.9914 18.5948 -137.499 -139.362 42.1428 -216.778 317.878 PRESSAVG: 49614000 -4.79903 -11.9741 -22.4324 -11.9741 3.04376 -54.4954 -22.4324 -54.4954 8.21409 GPRESSAVG: 49614000 -6.59353 -11.5178 -21.9763 -9.38902 1.95832 -54.2621 -24.2936 -58.1118 9.8736 TIMING: 49614000 CPU: 105974, 0.00978738/step Wall: 105974, 0.00978738/step, 1.04943 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49614000 1860.8687 10453.3385 6924.6048 91.5494 -81692.5839 879.8480 0.0000 0.0000 24264.7538 -37217.6206 308.3596 -61482.3744 -37040.7569 310.0516 21.6945 42.5203 350819.4335 2.1529 1.7461 PRESSURE: 49614500 313.435 376.759 67.2719 376.759 -96.8645 -68.925 67.2719 -68.925 318.224 GPRESSURE: 49614500 321.644 394.517 71.8677 128.683 -88.453 -41.8431 -52.6 53.9379 297.277 PRESSAVG: 49614500 -0.889249 -6.32281 41.4671 -6.32281 -25.5209 -25.2312 41.4671 -25.2312 7.02537 GPRESSAVG: 49614500 -0.0154099 -7.29346 40.3623 -7.42277 -24.8926 -26.1335 42.6926 -23.4106 5.19888 TIMING: 49614500 CPU: 105979, 0.00979854/step Wall: 105979, 0.00979854/step, 1.04926 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49614500 1876.5462 10415.0502 6881.4368 83.8863 -81469.4677 794.5153 0.0000 0.0000 24452.2266 -36965.8062 310.7421 -61418.0328 -36783.1709 309.6061 178.2649 176.8229 350406.6548 -6.4616 -6.5697 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 335.947 26.5554 177.134 26.5554 702.212 8.32611 177.134 8.32611 702.071 GPRESSURE: 49615000 425.806 103.778 91.6383 73.3993 747.881 45.0498 201.56 118.519 604.969 PRESSAVG: 49615000 10.6457 -23.5203 -17.3639 -23.5203 21.4442 35.3837 -17.3639 35.3837 23.0806 GPRESSAVG: 49615000 9.76006 -24.7186 -18.1482 -23.1315 21.1353 35.6659 -19.6525 37.452 22.572 TIMING: 49615000 CPU: 105983, 0.00978762/step Wall: 105983, 0.00978762/step, 1.04673 hours remaining, 3958.523438 MB of memory 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 1846.8141 10487.3778 6871.8938 99.1767 -81610.9188 837.2151 0.0000 0.0000 24346.7774 -37121.6639 309.4020 -61468.4413 -36950.0107 310.0121 580.0765 592.8853 349437.6518 18.3902 17.8224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49615000 LDB: ============= START OF LOAD BALANCING ============== 105989 LDB: ============== END OF LOAD BALANCING =============== 105989 LDB: =============== DONE WITH MIGRATION ================ 105989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105989 LDB: Largest compute 2527 load 0.043183 is 13.1% of average load 0.329859 LDB: Average compute 0.012417 is 3.8% of average load 0.329859 LDB: TIME 105989 LOAD: AVG 0.329859 MAX 0.359369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 105989 LOAD: AVG 0.329859 MAX 0.359369 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 105989 LOAD: AVG 0.329859 MAX 0.349077 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 105989 LDB: =============== DONE WITH MIGRATION ================ 105989 Info: useSync: 1 useProxySync: 0 PRESSURE: 49615500 142.452 61.8944 182.269 61.8944 -516.48 35.9834 182.269 35.9834 191.867 GPRESSURE: 49615500 50.4054 113.783 66.4233 141.327 -197.495 57.4937 -8.36799 21.3663 -36.3827 PRESSAVG: 49615500 -42.5204 78.5475 -24.4041 78.5475 25.9731 -15.4645 -24.4041 -15.4645 -9.61772 GPRESSAVG: 49615500 -43.8613 78.6475 -25.5554 77.0851 25.4389 -14.7759 -23.5222 -14.9067 -10.78 TIMING: 49615500 CPU: 105988, 0.00974206/step Wall: 105988, 0.00974206/step, 1.04051 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49615500 1854.4253 10445.5022 6938.9091 99.8094 -81442.3397 667.1972 0.0000 0.0000 24299.0417 -37137.4548 308.7954 -61436.4965 -36969.3808 309.0873 -60.7203 -61.1575 351636.8479 -8.7217 -9.7341 PRESSURE: 49616000 -28.7994 185.068 41.2748 185.068 202.916 -489.549 41.2748 -489.549 -170.08 GPRESSURE: 49616000 29.255 220.721 85.7948 217.896 199.237 -475.013 63.9692 -270.371 -143.983 PRESSAVG: 49616000 -23.2316 7.31989 -3.74825 7.31989 -20.8534 7.36009 -3.74825 7.36009 17.0683 GPRESSAVG: 49616000 -24.2595 5.14722 -5.04932 8.8045 -20.3706 6.59896 -4.35924 7.66719 17.6258 TIMING: 49616000 CPU: 105993, 0.00972974/step Wall: 105993, 0.00972975/step, 1.03784 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49616000 1920.1455 10366.2269 6901.9358 84.4602 -81553.0766 749.7426 0.0000 0.0000 24428.1563 -37102.4092 310.4362 -61530.5655 -36931.8417 308.7252 1.3457 28.1697 351781.8628 -9.0055 -9.0015 PRESSURE: 49616500 126.086 219.525 302.679 219.525 -438.509 -242.567 302.679 -242.567 -218.573 GPRESSURE: 49616500 80.3658 127.389 253.801 179.271 -449.99 -151.849 200.517 -278.614 -140.015 PRESSAVG: 49616500 -53.0008 -0.939313 28.5623 -0.939313 57.5033 -63.6482 28.5623 -63.6482 -1.05704 GPRESSAVG: 49616500 -51.7024 -1.96915 28.5921 -0.122366 58.0383 -65.0618 26.4777 -63.7247 -1.39041 TIMING: 49616500 CPU: 105998, 0.00974197/step Wall: 105998, 0.00974196/step, 1.03779 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49616500 1927.2480 10397.1672 6904.9366 84.1015 -81378.6270 707.4384 0.0000 0.0000 24472.2666 -36885.4687 310.9967 -61357.7353 -36710.2190 309.6075 -176.9986 -169.8797 351606.2563 1.1485 1.6485 LDB: ============= START OF LOAD BALANCING ============== 106004 LDB: ============== END OF LOAD BALANCING =============== 106004 LDB: =============== DONE WITH MIGRATION ================ 106004 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106005 LDB: Largest compute 2527 load 0.046540 is 14.1% of average load 0.330039 LDB: Average compute 0.012453 is 3.8% of average load 0.330039 LDB: TIME 106005 LOAD: AVG 0.330039 MAX 0.367999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106005 LOAD: AVG 0.330039 MAX 0.367999 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106005 LOAD: AVG 0.330039 MAX 0.348797 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106005 LDB: =============== DONE WITH MIGRATION ================ 106005 Info: useSync: 1 useProxySync: 0 PRESSURE: 49617000 -263.064 48.9744 146.201 48.9744 -183.348 -155.317 146.201 -155.317 -645.831 GPRESSURE: 49617000 -232.699 -5.89176 162.405 -4.8409 -279.814 -185.21 107.095 -222.553 -605.695 PRESSAVG: 49617000 -29.491 -9.89301 -22.1355 -9.89301 35.8701 -35.8539 -22.1355 -35.8539 29.924 GPRESSAVG: 49617000 -29.9352 -9.62822 -22.1901 -11.2476 35.9858 -34.1705 -19.4759 -35.5903 31.3796 TIMING: 49617000 CPU: 106003, 0.00977377/step Wall: 106003, 0.00977377/step, 1.03982 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49617000 1883.1804 10367.4861 6894.3712 88.4576 -81410.1923 510.9284 0.0000 0.0000 24458.6378 -37207.1307 310.8236 -61665.7685 -37027.8263 309.3655 -364.0813 -372.7358 350598.2247 12.1010 12.4767 PRESSURE: 49617500 132.497 441.229 -298.458 441.229 -68.8956 231.136 -298.458 231.136 -541.83 GPRESSURE: 49617500 152.618 374.099 -159.927 337.912 -149.393 258.798 -158.074 161.298 -444.786 PRESSAVG: 49617500 -8.59879 -20.9949 -25.2902 -20.9949 -10.599 -46.4644 -25.2902 -46.4644 25.6753 GPRESSAVG: 49617500 -8.02871 -21.8007 -24.9181 -21.0892 -10.294 -46.151 -24.4575 -47.2651 25.2503 TIMING: 49617500 CPU: 106008, 0.00988019/step Wall: 106008, 0.00988019/step, 1.04977 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49617500 1916.9157 10588.2401 6816.5267 96.0838 -81151.1888 650.7322 0.0000 0.0000 24331.2260 -36751.4643 309.2044 -61082.6904 -36573.6993 310.3078 -159.4094 -147.1870 350997.7013 2.1592 2.3092 PRESSURE: 49618000 201.63 10.239 -27.2506 10.239 703.46 -133.787 -27.2506 -133.787 502.672 GPRESSURE: 49618000 95.63 -25.5757 119.225 136.285 681.296 -112.397 -39.2596 -86.3181 623.045 PRESSAVG: 49618000 -53.3573 4.86323 75.8034 4.86323 33.7247 -27.6022 75.8034 -27.6022 -30.2142 GPRESSAVG: 49618000 -53.1656 6.66191 77.492 4.0843 32.6468 -25.9481 75.2257 -27.3593 -29.2208 TIMING: 49618000 CPU: 106013, 0.00983601/step Wall: 106013, 0.00983601/step, 1.04371 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49618000 1867.6106 10560.6255 6935.2961 96.5660 -81450.6765 689.9003 0.0000 0.0000 24635.0026 -36665.6754 313.0648 -61300.6780 -36491.3278 311.5860 469.2541 466.6570 351439.0019 -16.6156 -16.5798 PRESSURE: 49618500 -75.7866 -175.612 150.736 -175.612 -472.5 -236.532 150.736 -236.532 -179.7 GPRESSURE: 49618500 -193.718 -140.88 71.3814 -110.227 -279.984 -219.656 41.2515 -208.721 -228.01 PRESSAVG: 49618500 4.77751 2.59037 1.4857 2.59037 -42.9347 -18.1199 1.4857 -18.1199 -13.001 GPRESSAVG: 49618500 3.33667 1.50115 -0.614156 1.45277 -42.8948 -18.2437 2.38696 -20.5106 -12.504 TIMING: 49618500 CPU: 106018, 0.0098057/step Wall: 106018, 0.0098057/step, 1.03913 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49618500 1868.7544 10507.0246 6919.1862 90.0317 -81536.0890 704.7477 0.0000 0.0000 24384.0160 -37062.3285 309.8752 -61446.3445 -36894.7938 310.7400 -242.6622 -233.9039 351550.8910 -17.0527 -17.3540 LDB: ============= START OF LOAD BALANCING ============== 106020 LDB: ============== END OF LOAD BALANCING =============== 106020 LDB: =============== DONE WITH MIGRATION ================ 106020 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106020 LDB: Largest compute 100 load 0.046658 is 14.2% of average load 0.329616 LDB: Average compute 0.012383 is 3.8% of average load 0.329616 LDB: TIME 106020 LOAD: AVG 0.329616 MAX 0.360233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106020 LOAD: AVG 0.329616 MAX 0.360233 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106020 LOAD: AVG 0.329616 MAX 0.348902 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106020 LDB: =============== DONE WITH MIGRATION ================ 106020 Info: useSync: 1 useProxySync: 0 PRESSURE: 49619000 123.246 -256.411 -10.0232 -256.411 -449.84 -2.99782 -10.0232 -2.99782 -799.186 GPRESSURE: 49619000 -72.9412 -275.592 44.2559 -25.1287 -335.408 19.8174 51.7339 97.7407 -664.282 PRESSAVG: 49619000 -22.6606 12.9449 -14.7157 12.9449 57.5062 -27.5615 -14.7157 -27.5615 20.6371 GPRESSAVG: 49619000 -21.2831 12.6515 -14.4034 12.3862 58.1276 -28.7097 -16.1708 -26.7769 19.2443 TIMING: 49619000 CPU: 106023, 0.0098301/step Wall: 106023, 0.0098301/step, 1.04035 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49619000 1932.9023 10359.7077 6900.8032 85.6442 -81258.1531 618.8154 0.0000 0.0000 24627.5537 -36732.7266 312.9702 -61360.2803 -36554.0945 310.4779 -375.2601 -357.5435 350598.7022 18.4942 18.6963 PRESSURE: 49619500 407.635 74.0403 111.533 74.0403 399.28 -2.92162 111.533 -2.92162 136.728 GPRESSURE: 49619500 327.333 80.9459 79.3365 132.417 514.406 48.5336 66.8244 -48.0008 165.416 PRESSAVG: 49619500 42.5032 -26.515 -29.3157 -26.515 21.1018 -18.5947 -29.3157 -18.5947 53.7235 GPRESSAVG: 49619500 44.1042 -27.232 -30.6566 -27.065 22.1255 -17.7711 -29.2472 -19.0063 52.7479 TIMING: 49619500 CPU: 106028, 0.00986524/step Wall: 106028, 0.00986524/step, 1.0427 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49619500 1916.0196 10349.1050 6904.0161 97.1548 -81812.5893 882.2255 0.0000 0.0000 24237.6295 -37426.4388 308.0150 -61664.0683 -37253.6905 309.9362 314.5477 335.7183 348915.4265 39.1095 39.6592 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 -605.856 120.158 234.635 120.158 -56.891 -146.437 234.635 -146.437 -256.109 GPRESSURE: 49620000 -489.983 6.60594 339.465 35.424 -58.6037 -309.856 172.44 -275.562 -260.44 PRESSAVG: 49620000 30.8021 11.1072 14.5501 11.1072 50.6623 -24.9421 14.5501 -24.9421 -7.57054 GPRESSAVG: 49620000 30.0051 10.8002 14.2298 11.164 51.9988 -26.1456 14.5758 -23.7437 -7.10674 TIMING: 49620000 CPU: 106032, 0.00979683/step Wall: 106032, 0.00979683/step, 1.03411 hours remaining, 3958.523438 MB of memory 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 1956.6770 10418.8838 6891.0756 94.8485 -81551.5502 663.6370 0.0000 0.0000 24288.9260 -37237.5023 308.6668 -61526.4283 -37070.2023 308.6447 -306.2853 -269.6755 350142.3892 24.6313 24.9657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49620000 LDB: ============= START OF LOAD BALANCING ============== 106036 LDB: ============== END OF LOAD BALANCING =============== 106036 LDB: =============== DONE WITH MIGRATION ================ 106036 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106036 LDB: Largest compute 100 load 0.043698 is 13.2% of average load 0.332068 LDB: Average compute 0.012466 is 3.8% of average load 0.332068 LDB: TIME 106036 LOAD: AVG 0.332068 MAX 0.355501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106036 LOAD: AVG 0.332068 MAX 0.355501 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106036 LOAD: AVG 0.332068 MAX 0.351689 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106036 LDB: =============== DONE WITH MIGRATION ================ 106036 Info: useSync: 1 useProxySync: 0 PRESSURE: 49620500 -61.6246 -376.165 5.58479 -376.165 388.775 160.07 5.58479 160.07 -25.9342 GPRESSURE: 49620500 -61.0481 -468.912 -97.1279 -373.826 308.027 118.95 -61.483 96.0546 89.5268 PRESSAVG: 49620500 10.1028 -21.962 6.89797 -21.962 21.3909 4.99385 6.89797 4.99385 -4.30811 GPRESSAVG: 49620500 9.71238 -21.1109 6.25265 -19.5397 20.0423 4.74909 7.76258 5.2342 -2.27385 TIMING: 49620500 CPU: 106037, 0.00976757/step Wall: 106037, 0.00976757/step, 1.02967 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49620500 1875.9936 10408.1365 6907.3516 102.0948 -81439.3123 726.9038 0.0000 0.0000 24565.7962 -36853.0358 312.1853 -61418.8320 -36671.6670 309.7036 100.4054 112.1685 350085.4578 9.0618 9.1603 PRESSURE: 49621000 -228.669 1.28717 122.55 1.28717 -106.668 15.7214 122.55 15.7214 -276.531 GPRESSURE: 49621000 -247.93 157.706 103.182 -59.5626 -103.276 78.7531 59.9885 48.6189 -180.583 PRESSAVG: 49621000 37.3407 -38.795 34.1288 -38.795 -59.5421 -1.18259 34.1288 -1.18259 -4.6014 GPRESSAVG: 49621000 36.8172 -38.8725 34.2693 -38.9084 -58.9173 0.271586 33.5964 -2.29062 -5.31036 TIMING: 49621000 CPU: 106042, 0.00983297/step Wall: 106042, 0.00983297/step, 1.03519 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49621000 1903.3132 10403.0753 6914.0016 91.4843 -81472.5038 653.7582 0.0000 0.0000 24394.6056 -37112.2655 310.0098 -61506.8711 -36925.8989 309.8590 -203.9558 -177.2627 348794.0761 -8.9343 -9.1368 PRESSURE: 49621500 -248.725 -128.674 81.1662 -128.674 281.964 61.5108 81.1662 61.5108 -65.7099 GPRESSURE: 49621500 -167.782 -7.82236 160.657 -219.151 159.819 -126.807 257.305 24.077 11.178 PRESSAVG: 49621500 -43.6138 -22.0668 11.7852 -22.0668 -26.2853 -13.7595 11.7852 -13.7595 -8.59236 GPRESSAVG: 49621500 -44.5663 -19.4422 12.3607 -22.0879 -26.0094 -14.7289 10.8132 -14.252 -8.9373 TIMING: 49621500 CPU: 106047, 0.00979626/step Wall: 106047, 0.00979626/step, 1.02997 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49621500 1894.5151 10427.8505 6939.6213 85.7259 -81045.0306 426.0225 0.0000 0.0000 24316.9919 -36954.3036 309.0235 -61271.2954 -36786.6108 309.5163 -10.8235 1.0715 350065.0100 -26.1638 -26.5043 LDB: ============= START OF LOAD BALANCING ============== 106051 LDB: ============== END OF LOAD BALANCING =============== 106051 LDB: =============== DONE WITH MIGRATION ================ 106051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106052 LDB: Largest compute 2607 load 0.042227 is 12.7% of average load 0.331593 LDB: Average compute 0.012533 is 3.8% of average load 0.331593 LDB: TIME 106052 LOAD: AVG 0.331593 MAX 0.361972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106052 LOAD: AVG 0.331593 MAX 0.361972 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106052 LOAD: AVG 0.331593 MAX 0.351066 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106052 LDB: =============== DONE WITH MIGRATION ================ 106052 Info: useSync: 1 useProxySync: 0 PRESSURE: 49622000 436.061 -445.355 -139.97 -445.355 301.439 107.312 -139.97 107.312 191.306 GPRESSURE: 49622000 230.282 -530.421 -90.6648 -217.966 435.828 178.943 -33.4678 111.362 274.257 PRESSAVG: 49622000 -18.2659 16.6945 -14.9706 16.6945 -13.4801 -9.83765 -14.9706 -9.83765 -3.1667 GPRESSAVG: 49622000 -18.951 16.9719 -16.6126 16.6707 -11.964 -11.2857 -14.31 -11.0173 -3.58612 TIMING: 49622000 CPU: 106052, 0.0098344/step Wall: 106052, 0.0098344/step, 1.03261 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49622000 1853.6677 10485.8078 6952.7514 88.4923 -81490.0845 694.6084 0.0000 0.0000 24399.0950 -37015.6620 310.0669 -61414.7570 -36837.3353 310.0471 309.6020 313.4554 349407.1560 -11.6376 -11.5004 PRESSURE: 49622500 -78.7133 472.394 -199.801 472.394 119.398 283.092 -199.801 283.092 -388.24 GPRESSURE: 49622500 -63.2183 459.655 -208.208 412.608 129.188 159.988 -48.6479 380.484 -360.437 PRESSAVG: 49622500 5.24634 -36.2523 -24.6858 -36.2523 7.15332 52.3102 -24.6858 52.3102 27.3796 GPRESSAVG: 49622500 7.62816 -35.6306 -24.6085 -35.5921 6.81855 53.5517 -24.8639 52.9852 27.3446 TIMING: 49622500 CPU: 106057, 0.00971904/step Wall: 106057, 0.00971904/step, 1.01915 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49622500 1888.4321 10346.2262 6876.4436 83.9042 -81221.4321 563.0438 0.0000 0.0000 24427.5509 -37035.8313 310.4285 -61463.3822 -36862.5788 309.9847 -115.8518 -98.1557 350091.5191 13.2598 13.9304 PRESSURE: 49623000 818.741 -213.014 250.549 -213.014 -396.22 -83.502 250.549 -83.502 139.775 GPRESSURE: 49623000 810.47 -217.29 167.514 -159.308 -323.657 -103.393 271.143 -98.4127 128.864 PRESSAVG: 49623000 10.4773 -30.096 -27.0268 -30.096 -50.74 30.2564 -27.0268 30.2564 7.02627 GPRESSAVG: 49623000 8.56178 -30.3676 -27.7275 -28.9681 -51.106 29.3514 -28.7494 27.9842 7.71922 TIMING: 49623000 CPU: 106062, 0.00968333/step Wall: 106062, 0.00968333/step, 1.01406 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49623000 1877.6192 10426.7321 6840.5295 97.6638 -81589.3464 848.8007 0.0000 0.0000 24358.2063 -37139.7948 309.5473 -61498.0011 -36962.2640 309.4838 187.4321 205.2258 350856.8960 -11.0788 -11.6083 LDB: ============= START OF LOAD BALANCING ============== 106067 LDB: ============== END OF LOAD BALANCING =============== 106067 LDB: =============== DONE WITH MIGRATION ================ 106067 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106067 LDB: Largest compute 132 load 0.044291 is 13.4% of average load 0.331407 LDB: Average compute 0.012482 is 3.8% of average load 0.331407 LDB: TIME 106067 LOAD: AVG 0.331407 MAX 0.355193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106067 LOAD: AVG 0.331407 MAX 0.355193 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106067 LOAD: AVG 0.331407 MAX 0.349818 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106067 LDB: =============== DONE WITH MIGRATION ================ 106067 Info: useSync: 1 useProxySync: 0 PRESSURE: 49623500 369.03 -240.163 60.6292 -240.163 93.0739 -55.5861 60.6292 -55.5861 -265.779 GPRESSURE: 49623500 368.258 -277.047 85.0199 -47.5111 162.466 113.529 2.86574 -40.2051 -254.123 PRESSAVG: 49623500 52.097 -41.9683 67.2121 -41.9683 4.83377 -87.1151 67.2121 -87.1151 24.533 GPRESSAVG: 49623500 51.2516 -39.6052 68.1651 -43.1021 5.11437 -87.3635 67.1192 -86.4355 25.7596 TIMING: 49623500 CPU: 106067, 0.0097349/step Wall: 106067, 0.0097349/step, 1.01811 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49623500 1858.5995 10342.7562 6919.6126 96.0446 -81351.2107 652.4601 0.0000 0.0000 24527.2144 -36954.5234 311.6950 -61481.7377 -36774.7981 310.2213 65.4416 92.2002 350861.3242 27.1546 27.3752 PRESSURE: 49624000 67.885 215.393 -239.471 215.393 65.2267 372.04 -239.471 372.04 -161.615 GPRESSURE: 49624000 98.3224 181.895 -226.476 298.565 250.562 97.876 -177.425 277.161 -290.424 PRESSAVG: 49624000 14.3236 -12.2102 26.0192 -12.2102 -25.9662 42.7927 26.0192 42.7927 10.4535 GPRESSAVG: 49624000 14.7675 -11.3269 26.2955 -11.8572 -24.0692 43.1807 25.1543 41.2655 9.21724 TIMING: 49624000 CPU: 106071, 0.00972653/step Wall: 106071, 0.00972653/step, 1.01588 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49624000 1933.3358 10446.1638 6894.9704 85.9983 -81278.2563 447.5703 0.0000 0.0000 24494.8693 -36975.3483 311.2840 -61470.2176 -36797.4276 310.7736 -9.5012 19.4868 348844.6457 -0.3964 -0.0282 PRESSURE: 49624500 148.806 58.0264 -145.776 58.0264 -321.636 -59.9755 -145.776 -59.9755 -296.916 GPRESSURE: 49624500 144.828 18.6977 -206.15 117.917 -153.949 -95.4823 -46.2358 -76.8597 -327.493 PRESSAVG: 49624500 2.60936 -55.2613 4.06492 -55.2613 34.2288 -1.34619 4.06492 -1.34619 18.6241 GPRESSAVG: 49624500 2.29157 -53.0548 5.13559 -56.1199 34.4135 -2.75841 6.41173 0.128388 18.6223 TIMING: 49624500 CPU: 106076, 0.00971889/step Wall: 106076, 0.00971889/step, 1.01373 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49624500 1903.3352 10496.5308 6976.0389 90.0985 -81148.3904 393.0847 0.0000 0.0000 24367.8319 -36921.4704 309.6696 -61289.3023 -36736.1737 310.5314 -156.5820 -112.2047 350702.3597 18.4874 18.4425 LDB: ============= START OF LOAD BALANCING ============== 106082 LDB: ============== END OF LOAD BALANCING =============== 106082 LDB: =============== DONE WITH MIGRATION ================ 106082 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106083 LDB: Largest compute 2503 load 0.043666 is 13.2% of average load 0.331652 LDB: Average compute 0.012537 is 3.8% of average load 0.331652 LDB: TIME 106083 LOAD: AVG 0.331652 MAX 0.353287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106083 LOAD: AVG 0.331652 MAX 0.353287 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106083 LOAD: AVG 0.331652 MAX 0.351102 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106083 LDB: =============== DONE WITH MIGRATION ================ 106083 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 40.1456 220.005 -34.2072 220.005 -114.529 -107.821 -34.2072 -107.821 432.835 GPRESSURE: 49625000 -32.4727 198.102 -6.90718 178.585 14.4553 3.04969 -89.8999 -45.7424 362.042 PRESSAVG: 49625000 -21.2695 -36.0596 53.6289 -36.0596 0.970956 38.892 53.6289 38.892 11.0323 GPRESSAVG: 49625000 -23.5604 -36.5443 56.9102 -36.9713 0.690388 38.4799 53.3867 38.1443 11.767 TIMING: 49625000 CPU: 106081, 0.0100182/step Wall: 106081, 0.0100182/step, 1.04357 hours remaining, 3958.523438 MB of memory 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 1884.8455 10461.6214 6843.1082 92.0992 -81300.6820 528.2189 0.0000 0.0000 24345.2581 -37145.5307 309.3827 -61490.7888 -36968.1667 309.8943 119.4837 114.6748 349666.9328 -3.0888 -3.7010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49625000 PRESSURE: 49625500 284.775 0.0439364 -12.3433 0.0439365 -182.272 -202.869 -12.3433 -202.869 482.842 GPRESSURE: 49625500 345.008 -58.7154 125.526 -237.312 -227.146 -182.865 -188.78 -179.276 425.068 PRESSAVG: 49625500 62.7015 -2.60852 -32.6341 -2.60852 -5.29773 77.3929 -32.6341 77.3929 1.2666 GPRESSAVG: 49625500 62.0096 -3.51324 -33.5832 -2.84215 -6.501 76.8283 -34.0589 76.7647 1.83416 TIMING: 49625500 CPU: 106086, 0.00987718/step Wall: 106086, 0.00987718/step, 1.0275 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49625500 1966.9448 10299.3357 6929.7785 95.3258 -81234.9334 645.5048 0.0000 0.0000 24284.8976 -37013.1461 308.6156 -61298.0437 -36842.4859 309.5693 195.1152 180.9767 350210.1361 19.5568 19.1143 PRESSURE: 49626000 -269.762 -248.833 10.1334 -248.833 107.48 -8.23095 10.1334 -8.23095 460.105 GPRESSURE: 49626000 -112.06 -532.07 76.6313 -99.7833 82.1008 21.3799 -82.5774 59.979 421.604 PRESSAVG: 49626000 -20.1364 -18.5777 7.36117 -18.5777 29.4339 54.0702 7.36117 54.0702 -10.7556 GPRESSAVG: 49626000 -19.5835 -18.97 6.28104 -17.5571 29.7567 54.8955 8.18677 54.1444 -10.2897 TIMING: 49626000 CPU: 106091, 0.0097892/step Wall: 106091, 0.0097892/step, 1.01699 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49626000 1909.8671 10397.3417 6899.0589 103.1727 -81612.1264 771.0763 0.0000 0.0000 24425.7901 -37105.8195 310.4061 -61531.6096 -36931.9426 309.6552 99.2745 130.5482 350161.9647 -0.4860 -0.0388 PRESSURE: 49626500 54.5079 -264.087 49.7547 -264.087 49.8634 -214.337 49.7547 -214.337 171.537 GPRESSURE: 49626500 41.0485 -125.887 -126.559 -440.15 -46.5727 -168.738 -20.7812 -7.88536 322.106 PRESSAVG: 49626500 1.76845 -63.4516 -30.0404 -63.4516 32.4514 31.4923 -30.0404 31.4923 22.5036 GPRESSAVG: 49626500 1.85796 -64.4288 -28.8913 -63.5277 33.7537 29.7082 -29.37 34.0818 22.0638 TIMING: 49626500 CPU: 106096, 0.00979463/step Wall: 106096, 0.00979463/step, 1.01619 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49626500 1920.6211 10511.4045 6940.2675 86.1494 -81483.7912 767.0230 0.0000 0.0000 24371.2848 -36887.0409 309.7135 -61258.3258 -36718.6760 310.8723 91.9693 105.5272 351438.5562 18.9078 19.2252 LDB: ============= START OF LOAD BALANCING ============== 106098 LDB: ============== END OF LOAD BALANCING =============== 106098 LDB: =============== DONE WITH MIGRATION ================ 106098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106099 LDB: Largest compute 2503 load 0.041880 is 12.7% of average load 0.329460 LDB: Average compute 0.012421 is 3.8% of average load 0.329460 LDB: TIME 106099 LOAD: AVG 0.32946 MAX 0.356603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106099 LOAD: AVG 0.32946 MAX 0.356603 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106099 LOAD: AVG 0.32946 MAX 0.347157 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106099 LDB: =============== DONE WITH MIGRATION ================ 106099 Info: useSync: 1 useProxySync: 0 PRESSURE: 49627000 264.791 126.821 76.1127 126.821 -736.776 249.287 76.1127 249.287 110.138 GPRESSURE: 49627000 277.282 103.606 117.919 60.9702 -537.776 363.389 -97.143 -5.14987 62.3934 PRESSAVG: 49627000 -63.6199 -19.0737 -12.3427 -19.0737 44.8669 37.0247 -12.3427 37.0247 3.60051 GPRESSAVG: 49627000 -64.485 -20.2367 -12.1923 -20.6705 43.7949 36.0591 -13.4584 35.628 2.99254 TIMING: 49627000 CPU: 106101, 0.00986052/step Wall: 106101, 0.00986052/step, 1.02166 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49627000 1948.7581 10381.2309 6847.7927 70.4565 -81157.0380 503.4225 0.0000 0.0000 24390.6470 -37014.7303 309.9595 -61405.3773 -36826.0887 310.0246 -120.6157 -66.0336 350804.2912 -5.0508 -5.8992 PRESSURE: 49627500 -146.575 -77.3593 -299.138 -77.3593 -287.887 27.8933 -299.138 27.8933 -381.892 GPRESSURE: 49627500 -216.788 -175.152 -283.244 -101.568 -119.844 114.659 -307.151 230.299 -423.248 PRESSAVG: 49627500 -51.4032 -2.52493 -8.72345 -2.52493 -11.8373 81.1798 -8.72345 81.1798 -9.93973 GPRESSAVG: 49627500 -49.5059 -1.20066 -7.33223 -1.15768 -12.8212 82.2472 -9.94219 81.9486 -8.64571 TIMING: 49627500 CPU: 106106, 0.00972132/step Wall: 106106, 0.00972132/step, 1.00589 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49627500 1891.7824 10482.8053 6872.5529 75.3589 -81319.4186 631.4657 0.0000 0.0000 24367.5951 -36997.8583 309.6666 -61365.4533 -36813.7841 309.3008 -272.1178 -253.2932 350070.6297 -24.3934 -23.6576 PRESSURE: 49628000 195.504 43.5807 -192.279 43.5807 -243.654 -154.098 -192.279 -154.098 271.535 GPRESSURE: 49628000 352.905 76.1882 -214.414 59.9254 -251.932 -169.492 117.47 -289.012 184.384 PRESSAVG: 49628000 -0.392507 19.6921 -46.4295 19.6921 25.6772 46.9621 -46.4295 46.9621 19.9684 GPRESSAVG: 49628000 -0.0925535 17.4593 -47.3818 19.9448 25.091 46.2262 -45.1395 47.4556 19.5456 TIMING: 49628000 CPU: 106111, 0.00979265/step Wall: 106111, 0.00979265/step, 1.01191 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49628000 1913.3979 10508.6141 6880.3671 79.9072 -81174.6998 496.3234 0.0000 0.0000 24533.8635 -36762.2265 311.7795 -61296.0900 -36574.5486 311.3217 74.4619 95.1193 350240.2843 15.0844 14.8480 LDB: ============= START OF LOAD BALANCING ============== 106114 LDB: ============== END OF LOAD BALANCING =============== 106114 LDB: =============== DONE WITH MIGRATION ================ 106114 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106114 LDB: Largest compute 2463 load 0.044415 is 13.4% of average load 0.330653 LDB: Average compute 0.012475 is 3.8% of average load 0.330653 LDB: TIME 106114 LOAD: AVG 0.330653 MAX 0.361429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106114 LOAD: AVG 0.330653 MAX 0.361429 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106114 LOAD: AVG 0.330653 MAX 0.349752 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106114 LDB: =============== DONE WITH MIGRATION ================ 106114 Info: useSync: 1 useProxySync: 0 PRESSURE: 49628500 302.509 0.592633 75.6362 0.592633 -266.696 23.9682 75.6362 23.9682 -860.309 GPRESSURE: 49628500 363.328 -65.8173 -67.3818 -16.7151 -207.848 -49.5151 169.72 -61.8891 -937.644 PRESSAVG: 49628500 8.31732 -53.0218 30.1571 -53.0218 26.4412 74.5825 30.1571 74.5825 -0.973599 GPRESSAVG: 49628500 6.84516 -51.7879 29.6185 -52.7771 27.5612 74.9852 31.1262 74.7066 -2.52844 TIMING: 49628500 CPU: 106116, 0.00984559/step Wall: 106116, 0.00984559/step, 1.01601 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49628500 1885.9084 10536.5080 6862.4279 92.6847 -81058.2269 358.0053 0.0000 0.0000 24510.1842 -36812.5084 311.4786 -61322.6925 -36642.3641 312.0914 -274.8319 -260.7214 350195.3297 11.2617 10.6260 PRESSURE: 49629000 -114.689 12.1461 71.4229 12.1461 -324.154 330.189 71.4229 330.189 129.677 GPRESSURE: 49629000 -10.572 -105.832 148.022 -22.4507 -271.214 452.206 207.988 193.28 34.9047 PRESSAVG: 49629000 -53.8357 -0.151718 -28.1675 -0.151718 33.988 24.9497 -28.1675 24.9497 18.4348 GPRESSAVG: 49629000 -53.6975 -2.13153 -26.5277 -1.49839 33.3614 26.4245 -27.6875 24.0309 16.9954 TIMING: 49629000 CPU: 106121, 0.0098412/step Wall: 106121, 0.0098412/step, 1.01419 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49629000 1925.1696 10412.6685 6891.7684 80.1368 -81439.3395 636.6184 0.0000 0.0000 24348.6302 -37144.3475 309.4256 -61492.9777 -36972.3611 310.7837 -103.0553 -82.2938 349758.4011 -0.4710 -1.1136 PRESSURE: 49629500 -247.899 534.641 41.437 534.641 -409.798 -99.7092 41.437 -99.7092 563.671 GPRESSURE: 49629500 -210.522 493.913 83.8447 346.017 -284.754 6.804 -3.70409 -170.896 482.597 PRESSAVG: 49629500 -22.4709 -1.79411 -16.3138 -1.79411 -10.3098 61.3916 -16.3138 61.3916 16.443 GPRESSAVG: 49629500 -22.9971 -0.193937 -15.9108 -3.36633 -11.8167 61.7337 -14.9587 64.0665 17.3727 TIMING: 49629500 CPU: 106126, 0.00984597/step Wall: 106126, 0.00984597/step, 1.01331 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49629500 1822.8948 10470.6218 6841.2853 93.0242 -81308.0886 580.3674 0.0000 0.0000 24366.0447 -37133.8504 309.6469 -61499.8951 -36948.9490 309.4742 -31.3418 -4.2262 351048.4789 -5.4459 -5.8137 LDB: ============= START OF LOAD BALANCING ============== 106130 LDB: ============== END OF LOAD BALANCING =============== 106130 LDB: =============== DONE WITH MIGRATION ================ 106130 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106130 LDB: Largest compute 2463 load 0.041772 is 12.7% of average load 0.328797 LDB: Average compute 0.012432 is 3.8% of average load 0.328797 LDB: TIME 106130 LOAD: AVG 0.328797 MAX 0.351971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106130 LOAD: AVG 0.328797 MAX 0.351971 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106130 LOAD: AVG 0.328797 MAX 0.347639 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106130 LDB: =============== DONE WITH MIGRATION ================ 106130 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 -254.9 194.748 213.039 194.748 49.335 -12.0139 213.039 -12.0139 -327.88 GPRESSURE: 49630000 -333.294 316.951 118.73 178.508 -39.1608 149.247 238.167 -237.76 -145.718 PRESSAVG: 49630000 27.7419 -6.00412 -32.7718 -6.00412 -3.83495 24.3041 -32.7718 24.3041 -4.59736 GPRESSAVG: 49630000 26.0293 -4.40003 -33.3321 -6.74848 -4.32517 21.5959 -33.9092 22.2208 -2.29269 TIMING: 49630000 CPU: 106130, 0.00982385/step Wall: 106130, 0.00982385/step, 1.00967 hours remaining, 3958.523438 MB of memory 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 1837.3278 10402.7179 6938.5716 83.5777 -81730.8636 751.4943 0.0000 0.0000 24519.1624 -37198.0119 311.5927 -61717.1743 -37019.5879 309.2941 -177.8151 -172.7243 350484.7182 6.4365 6.4705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49630000 PRESSURE: 49630500 -197.275 -98.6765 41.4614 -98.6765 -24.1535 103.849 41.4614 103.849 -310.918 GPRESSURE: 49630500 -116.011 -44.7583 -134.611 166.057 -26.4741 68.5826 99.0496 120.888 -343.956 PRESSAVG: 49630500 50.655 -36.0607 -24.4721 -36.0607 -6.39463 -18.5707 -24.4721 -18.5707 -18.7319 GPRESSAVG: 49630500 50.7233 -35.1891 -23.834 -35.8061 -5.92574 -15.1873 -22.2261 -18.9284 -19.6795 TIMING: 49630500 CPU: 106135, 0.00977063/step Wall: 106135, 0.00977063/step, 1.00285 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49630500 1902.3873 10440.6335 6957.5739 91.2767 -81273.8654 516.5485 0.0000 0.0000 24262.9660 -37102.4796 308.3369 -61365.4456 -36931.4797 309.9748 -177.4488 -162.1470 351663.3193 8.5095 8.3727 PRESSURE: 49631000 -98.612 -56.9309 -22.9013 -56.9309 -499.808 132.275 -22.9013 132.275 -624.328 GPRESSURE: 49631000 -86.8737 -93.2129 43.042 57.8391 -512.011 190.596 15.5452 331.485 -558.705 PRESSAVG: 49631000 14.1045 -32.9555 1.4664 -32.9555 1.00775 20.2761 1.4664 20.2761 -14.9331 GPRESSAVG: 49631000 13.2278 -34.8083 1.75136 -31.5331 0.581535 19.8902 1.74807 21.457 -14.9585 TIMING: 49631000 CPU: 106140, 0.00973985/step Wall: 106140, 0.00973985/step, 0.998335 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49631000 1932.8801 10461.6075 6900.1874 87.8188 -81472.5968 665.0533 0.0000 0.0000 24308.2631 -37116.7866 308.9126 -61425.0497 -36948.4380 309.5403 -407.5827 -385.8632 351156.2326 0.0597 -0.3831 LDB: ============= START OF LOAD BALANCING ============== 106145 LDB: ============== END OF LOAD BALANCING =============== 106145 LDB: =============== DONE WITH MIGRATION ================ 106145 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106146 LDB: Largest compute 132 load 0.042899 is 13.0% of average load 0.328974 LDB: Average compute 0.012452 is 3.8% of average load 0.328974 LDB: TIME 106146 LOAD: AVG 0.328974 MAX 0.352637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106146 LOAD: AVG 0.328974 MAX 0.352637 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106146 LOAD: AVG 0.328974 MAX 0.346616 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106146 LDB: =============== DONE WITH MIGRATION ================ 106146 Info: useSync: 1 useProxySync: 0 PRESSURE: 49631500 673.278 11.4516 -199.839 11.4516 124.056 259.156 -199.839 259.156 -27.6502 GPRESSURE: 49631500 630.004 26.0389 -39.2511 -82.4003 200.881 311.559 -226.76 53.0563 15.0982 PRESSAVG: 49631500 18.0869 -32.8818 -31.0564 -32.8818 -56.9241 8.46838 -31.0564 8.46838 -11.9381 GPRESSAVG: 49631500 17.2017 -31.686 -32.2474 -33.0332 -55.9127 7.05505 -33.0491 6.97164 -12.6583 TIMING: 49631500 CPU: 106145, 0.00975551/step Wall: 106145, 0.00975551/step, 0.998585 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49631500 1806.0104 10390.1274 6901.3831 92.7680 -81176.4860 650.2520 0.0000 0.0000 24545.3473 -36790.5977 311.9255 -61335.9450 -36605.4150 310.7654 256.5614 281.9944 349518.0766 -16.9251 -17.1231 PRESSURE: 49632000 34.4334 65.7208 -18.0569 65.7208 270.743 133.106 -18.0569 133.106 -117.518 GPRESSURE: 49632000 99.5714 72.108 13.3146 -257.187 295.122 203.107 -23.1609 105.854 -135.844 PRESSAVG: 49632000 -5.08115 -32.0332 -20.5671 -32.0332 -9.57886 8.93823 -20.5671 8.93823 -3.82382 GPRESSAVG: 49632000 -4.57651 -29.4882 -21.485 -32.2119 -9.15214 9.37842 -20.1899 9.16835 -3.74036 TIMING: 49632000 CPU: 106150, 0.00975691/step Wall: 106150, 0.00975691/step, 0.997373 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49632000 1912.6333 10455.8169 6940.8240 94.7911 -81335.1943 601.1074 0.0000 0.0000 24480.6811 -36849.3405 311.1037 -61330.0216 -36669.0147 310.7477 62.5528 86.2833 349421.5739 -6.1613 -5.8230 PRESSURE: 49632500 297.692 -121.878 195.556 -121.878 -142.722 181.862 195.556 181.862 138.676 GPRESSURE: 49632500 220.605 -74.9983 146.657 -219.269 -53.9352 172.442 137.849 321.189 245.914 PRESSAVG: 49632500 51.9616 -33.5237 6.87943 -33.5237 -21.4948 47.4481 6.87943 47.4481 -0.543617 GPRESSAVG: 49632500 50.3732 -31.9403 6.17109 -33.8967 -21.8724 47.4666 6.06503 47.3226 1.87134 TIMING: 49632500 CPU: 106155, 0.00980926/step Wall: 106155, 0.00980926/step, 1.00136 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49632500 1896.1951 10435.0236 6907.9393 85.8883 -80995.3485 520.9808 0.0000 0.0000 24353.1825 -36796.1389 309.4834 -61149.3214 -36628.3202 311.2347 97.8819 137.5280 351062.0029 9.9744 10.1240 LDB: ============= START OF LOAD BALANCING ============== 106161 LDB: ============== END OF LOAD BALANCING =============== 106161 LDB: =============== DONE WITH MIGRATION ================ 106161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106161 LDB: Largest compute 2528 load 0.043457 is 13.1% of average load 0.331247 LDB: Average compute 0.012450 is 3.8% of average load 0.331247 LDB: TIME 106161 LOAD: AVG 0.331247 MAX 0.360563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106161 LOAD: AVG 0.331247 MAX 0.360563 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106161 LOAD: AVG 0.331247 MAX 0.35007 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106161 LDB: =============== DONE WITH MIGRATION ================ 106161 Info: useSync: 1 useProxySync: 0 PRESSURE: 49633000 330.21 37.6791 13.6321 37.6791 556.157 17.7533 13.6321 17.7533 287.161 GPRESSURE: 49633000 302.681 -96.6487 12.0008 176.523 550.351 -108.003 -132.446 -28.7135 338.531 PRESSAVG: 49633000 13.3937 -10.6691 57.592 -10.6691 -42.0678 55.5014 57.592 55.5014 13.8364 GPRESSAVG: 49633000 11.6703 -11.5153 57.0582 -13.7272 -41.3064 55.5214 56.1406 55.6158 13.8289 TIMING: 49633000 CPU: 106160, 0.00990144/step Wall: 106160, 0.00990145/step, 1.0094 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49633000 1871.1214 10298.1610 6890.4246 84.3474 -81136.1069 673.9932 0.0000 0.0000 24444.7778 -36873.2815 310.6474 -61318.0593 -36696.4786 310.2138 391.1759 397.1876 351348.4130 -4.9459 -5.2691 PRESSURE: 49633500 641.561 -134.687 131.084 -134.687 50.6117 -24.1756 131.084 -24.1756 320.554 GPRESSURE: 49633500 474.365 -130.838 247.037 -41.7838 238.567 -18.2379 235.346 32.5987 338.33 PRESSAVG: 49633500 -42.3383 4.71077 43.8435 4.71077 16.9849 26.5327 43.8435 26.5327 17.147 GPRESSAVG: 49633500 -43.2208 5.44201 45.9538 3.81194 14.0426 25.8678 44.0368 27.4945 16.6234 TIMING: 49633500 CPU: 106165, 0.00981528/step Wall: 106165, 0.00981528/step, 0.99925 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49633500 1898.3040 10399.0301 6929.5227 86.0275 -81400.1584 784.7079 0.0000 0.0000 24429.7065 -36872.8596 310.4559 -61302.5661 -36692.0786 309.6743 337.5756 350.4209 350655.9012 -2.7354 -4.1849 PRESSURE: 49634000 408.961 247.859 -207.752 247.859 19.5323 -135.449 -207.752 -135.449 113.928 GPRESSURE: 49634000 394.194 264.726 -361.586 233.132 139.168 -238.899 -240.841 -148.365 89.4926 PRESSAVG: 49634000 31.5912 27.3907 37.8901 27.3907 3.22271 -20.585 37.8901 -20.585 -34.6786 GPRESSAVG: 49634000 30.397 27.2013 34.9566 29.7428 4.02405 -21.4417 38.8429 -19.6586 -35.1681 TIMING: 49634000 CPU: 106170, 0.00982131/step Wall: 106170, 0.00982131/step, 0.9985 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49634000 1941.2042 10415.5510 6854.8143 81.9276 -81409.9780 715.6927 0.0000 0.0000 24433.8986 -36966.8895 310.5092 -61400.7881 -36794.8339 311.5775 180.8071 207.6184 348608.1828 0.0451 -0.2490 PRESSURE: 49634500 97.1841 -95.6294 228.763 -95.6294 370.954 82.7797 228.763 82.7797 -38.1056 GPRESSURE: 49634500 149.718 -161.053 247.815 19.8966 368.545 21.3135 81.7752 107.058 -53.4556 PRESSAVG: 49634500 -21.3261 16.5674 8.1402 16.5674 41.8645 -29.939 8.1402 -29.939 6.75713 GPRESSAVG: 49634500 -20.1356 15.554 7.97912 16.6706 41.8908 -29.8264 7.34816 -31.3613 5.9587 TIMING: 49634500 CPU: 106175, 0.009915/step Wall: 106175, 0.009915/step, 1.00665 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49634500 1861.8814 10466.3684 6870.5363 89.1159 -81678.6025 756.9833 0.0000 0.0000 24329.7439 -37303.9733 309.1856 -61633.7172 -37132.3760 309.9467 143.3443 154.9357 349579.9129 9.0985 9.2380 LDB: ============= START OF LOAD BALANCING ============== 106177 LDB: ============== END OF LOAD BALANCING =============== 106177 LDB: =============== DONE WITH MIGRATION ================ 106177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106177 LDB: Largest compute 2528 load 0.045039 is 13.7% of average load 0.329761 LDB: Average compute 0.012449 is 3.8% of average load 0.329761 LDB: TIME 106177 LOAD: AVG 0.329761 MAX 0.36537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106177 LOAD: AVG 0.329761 MAX 0.36537 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106177 LOAD: AVG 0.329761 MAX 0.348243 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106177 LDB: =============== DONE WITH MIGRATION ================ 106177 Info: useSync: 1 useProxySync: 0 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 78.1473 207.179 -102.951 207.179 473.084 190.167 -102.951 190.167 31.4421 GPRESSURE: 49635000 53.2994 241.552 -250.339 163.363 490.405 302.566 -72.4093 300.042 26.9255 PRESSAVG: 49635000 31.7727 -7.62223 -44.3963 -7.62223 6.44188 64.2283 -44.3963 64.2283 14.4156 GPRESSAVG: 49635000 31.8477 -8.69034 -43.0226 -6.01276 5.02146 65.678 -44.9764 62.8416 15.7856 TIMING: 49635000 CPU: 106180, 0.00983514/step Wall: 106180, 0.00983515/step, 0.997175 hours remaining, 3958.523438 MB of memory 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 1874.3615 10378.2384 6898.0656 86.1792 -81937.4004 922.0026 0.0000 0.0000 24241.2451 -37537.3080 308.0609 -61778.5531 -37363.2008 307.6971 194.2244 190.2100 348403.2690 17.5434 17.5516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49635000 PRESSURE: 49635500 -469.419 -99.5101 76.7835 -99.5101 -65.4627 118.363 76.7835 118.363 -115.679 GPRESSURE: 49635500 -269.858 189.8 66.4613 -196.538 -130.305 221.421 74.9189 120.43 -239.13 PRESSAVG: 49635500 -28.6782 27.4396 -33.0298 27.4396 22.6733 -18.3413 -33.0298 -18.3413 -17.0657 GPRESSAVG: 49635500 -26.774 26.3398 -32.4413 26.233 21.106 -18.8423 -33.6973 -19.0391 -17.315 TIMING: 49635500 CPU: 106184, 0.00971939/step Wall: 106184, 0.00971939/step, 0.984088 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49635500 1929.6362 10321.4288 6867.5349 88.4911 -81715.5269 637.2390 0.0000 0.0000 24611.3998 -37259.7971 312.7649 -61871.1969 -37076.1754 308.8721 -216.8536 -213.0979 349600.3068 -7.6902 -7.6610 PRESSURE: 49636000 -227.487 356.723 -88.77 356.723 1.56305 -122.938 -88.77 -122.938 -256.462 GPRESSURE: 49636000 -225.337 178.107 -17.0991 421.228 104.105 8.68907 -189.789 -181.443 -280.601 PRESSAVG: 49636000 0.172157 24.2357 -25.1948 24.2357 -16.9326 -4.59303 -25.1948 -4.59303 -31.5373 GPRESSAVG: 49636000 -1.14494 22.2535 -27.0908 23.9523 -14.8507 -5.98663 -25.4869 -5.92921 -32.8336 TIMING: 49636000 CPU: 106189, 0.00974019/step Wall: 106189, 0.00974019/step, 0.984842 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49636000 1906.7462 10368.8654 6870.1943 99.0551 -81503.8942 737.4458 0.0000 0.0000 24459.7704 -37061.8171 310.8379 -61521.5874 -36890.9356 309.1364 -160.7952 -133.9442 349695.0652 -16.0993 -16.2764 LDB: ============= START OF LOAD BALANCING ============== 106192 LDB: ============== END OF LOAD BALANCING =============== 106192 LDB: =============== DONE WITH MIGRATION ================ 106192 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106193 LDB: Largest compute 760 load 0.042501 is 12.8% of average load 0.331180 LDB: Average compute 0.012521 is 3.8% of average load 0.331180 LDB: TIME 106193 LOAD: AVG 0.33118 MAX 0.353305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106193 LOAD: AVG 0.33118 MAX 0.353305 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106193 LOAD: AVG 0.33118 MAX 0.350711 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106193 LDB: =============== DONE WITH MIGRATION ================ 106193 Info: useSync: 1 useProxySync: 0 PRESSURE: 49636500 -157.49 -44.0901 -127.869 -44.0901 190.153 81.5703 -127.869 81.5703 530.425 GPRESSURE: 49636500 -101.551 62.594 -252.269 -149.705 133.853 -23.019 -37.8606 70.2694 520.107 PRESSAVG: 49636500 19.2715 36.0807 -7.14362 36.0807 18.6203 -42.7434 -7.14362 -42.7434 -1.76084 GPRESSAVG: 49636500 18.6401 38.0652 -5.70021 35.8779 18.0261 -42.1967 -8.48282 -42.7924 -2.00941 TIMING: 49636500 CPU: 106194, 0.00979363/step Wall: 106194, 0.00979363/step, 0.988884 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49636500 1885.0174 10471.4238 6934.7490 86.9473 -81811.4509 823.2388 0.0000 0.0000 24346.6000 -37263.4746 309.3998 -61610.0747 -37093.9248 310.2857 187.6959 184.1362 349610.6042 12.0436 11.5523 PRESSURE: 49637000 -86.9206 247.151 -249.991 247.151 188.645 341.156 -249.991 341.156 -112.298 GPRESSURE: 49637000 -103.264 123.985 -219.062 50.7776 275.725 112.68 -196.534 335.162 -37.4995 PRESSAVG: 49637000 -11.7519 45.5631 -67.8299 45.5631 31.0471 2.74725 -67.8299 2.74725 -8.99618 GPRESSAVG: 49637000 -12.8861 45.2149 -68.2811 43.9542 29.8902 2.29271 -68.9877 2.694 -8.5584 TIMING: 49637000 CPU: 106199, 0.00975905/step Wall: 106199, 0.00975905/step, 0.984038 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49637000 1895.5764 10322.0555 6915.5311 73.5827 -81611.4596 762.9298 0.0000 0.0000 24462.7858 -37178.9984 310.8763 -61641.7842 -36996.3887 310.1223 -3.5245 44.9870 351239.2684 3.4330 2.8152 PRESSURE: 49637500 -605.77 58.5547 -83.2478 58.5547 290.294 -303.223 -83.2478 -303.223 275.739 GPRESSURE: 49637500 -515.808 27.9364 -148.603 10.4407 220.599 -233.872 -353.506 -428.411 312.191 PRESSAVG: 49637500 45.7398 69.6304 46.1586 69.6304 -34.4529 -2.05297 46.1586 -2.05297 3.84728 GPRESSAVG: 49637500 44.3622 68.6711 47.7446 71.7576 -33.9767 -1.38233 45.5724 -4.45019 5.23915 TIMING: 49637500 CPU: 106204, 0.0097253/step Wall: 106204, 0.0097253/step, 0.979284 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49637500 1898.9531 10400.0762 6826.7984 86.2809 -81448.5435 706.8100 0.0000 0.0000 24375.8793 -37153.7457 309.7718 -61529.6250 -36978.3607 309.3230 -13.2456 5.6604 350680.5680 5.0447 5.2082 LDB: ============= START OF LOAD BALANCING ============== 106208 LDB: ============== END OF LOAD BALANCING =============== 106208 LDB: =============== DONE WITH MIGRATION ================ 106208 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106208 LDB: Largest compute 2503 load 0.043603 is 13.2% of average load 0.330349 LDB: Average compute 0.012478 is 3.8% of average load 0.330349 LDB: TIME 106208 LOAD: AVG 0.330349 MAX 0.356832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106208 LOAD: AVG 0.330349 MAX 0.356832 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106208 LOAD: AVG 0.330349 MAX 0.34927 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106208 LDB: =============== DONE WITH MIGRATION ================ 106208 Info: useSync: 1 useProxySync: 0 PRESSURE: 49638000 116.799 138.517 4.268 138.517 -330.682 -198.276 4.268 -198.276 -556.454 GPRESSURE: 49638000 271.813 -32.0861 -76.2213 172.015 -423.082 -228.303 82.1974 -155.936 -528.944 PRESSAVG: 49638000 18.6911 23.1131 -13.9458 23.1131 -26.0078 -20.1868 -13.9458 -20.1868 -13.1468 GPRESSAVG: 49638000 21.4131 22.6022 -14.6339 24.0138 -26.3841 -20.0601 -12.2662 -20.7609 -16.0405 TIMING: 49638000 CPU: 106209, 0.00970752/step Wall: 106209, 0.00970752/step, 0.976145 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49638000 1895.4341 10432.8970 6873.1313 91.8346 -81208.0544 389.3898 0.0000 0.0000 24458.1072 -37067.2605 310.8168 -61525.3677 -36889.3424 310.0172 -256.7792 -226.7375 349973.4855 -6.8211 -7.0038 PRESSURE: 49638500 -207.49 -123.616 -5.22494 -123.616 -66.4749 -158.394 -5.22494 -158.394 -272.781 GPRESSURE: 49638500 -271.134 -321.398 -8.6404 -13.8242 71.7742 -103.659 -38.573 -264.294 -343.658 PRESSAVG: 49638500 60.0916 -26.5889 86.9188 -26.5889 0.517628 10.5339 86.9188 10.5339 -18.2497 GPRESSAVG: 49638500 60.6475 -23.6404 88.1477 -25.9321 -0.98379 10.9937 88.1004 13.046 -19.4825 TIMING: 49638500 CPU: 106214, 0.00971309/step Wall: 106214, 0.00971309/step, 0.975356 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49638500 1906.0531 10357.2591 6943.7819 92.7617 -81264.2928 627.3394 0.0000 0.0000 24490.1564 -36846.9413 311.2241 -61337.0977 -36664.5981 310.6923 -182.2484 -181.0061 350492.9633 14.1198 13.3937 PRESSURE: 49639000 387.139 151.384 130.99 151.384 363.452 -114.457 130.99 -114.457 144.534 GPRESSURE: 49639000 483.899 131.23 -38.3312 33.0151 230.563 -130.858 -52.0173 -91.8165 249.413 PRESSAVG: 49639000 7.32592 47.7399 -23.6995 47.7399 6.12437 4.87405 -23.6995 4.87405 3.34399 GPRESSAVG: 49639000 5.78541 45.956 -23.1911 47.5103 5.94703 4.26802 -24.0149 4.73416 5.48571 TIMING: 49639000 CPU: 106218, 0.00967635/step Wall: 106218, 0.00967636/step, 0.970323 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49639000 1891.9187 10545.9559 6898.0141 89.2295 -81243.5115 661.3094 0.0000 0.0000 24334.9799 -36822.1040 309.2521 -61157.0840 -36640.2976 311.7268 298.3751 321.2917 350332.7978 5.5981 5.7394 LDB: ============= START OF LOAD BALANCING ============== 106224 LDB: ============== END OF LOAD BALANCING =============== 106224 LDB: =============== DONE WITH MIGRATION ================ 106224 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106224 LDB: Largest compute 100 load 0.045815 is 13.9% of average load 0.330135 LDB: Average compute 0.012404 is 3.8% of average load 0.330135 LDB: TIME 106224 LOAD: AVG 0.330135 MAX 0.352124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106224 LOAD: AVG 0.330135 MAX 0.352124 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106224 LOAD: AVG 0.330135 MAX 0.348994 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106224 LDB: =============== DONE WITH MIGRATION ================ 106224 Info: useSync: 1 useProxySync: 0 PRESSURE: 49639500 206.006 126.889 -100.249 126.889 37.7858 -81.0298 -100.249 -81.0298 362.013 GPRESSURE: 49639500 247.211 71.4923 -88.211 21.6405 95.4885 -120.628 112.892 -216.131 330.549 PRESSAVG: 49639500 41.0575 -3.65855 -30.0106 -3.65855 -62.0395 6.37278 -30.0106 6.37278 16.5128 GPRESSAVG: 49639500 42.0791 -5.87011 -30.8051 -2.57886 -60.4059 9.00303 -31.5541 6.50545 16.1031 TIMING: 49639500 CPU: 106223, 0.00979674/step Wall: 106223, 0.00979674/step, 0.981034 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49639500 1927.6241 10672.7151 6970.8513 103.8925 -81578.1603 730.1244 0.0000 0.0000 24439.3336 -36733.6193 310.5782 -61172.9529 -36561.0313 311.2347 201.9350 224.4162 349785.7753 -1.4897 -0.7412 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 -160.719 -97.8332 644.194 -97.8332 -146.408 78.2783 644.194 78.2783 -228.164 GPRESSURE: 49640000 -334.037 -129.325 743.354 -25.5596 9.85466 82.8736 526.925 196.025 -140.598 PRESSAVG: 49640000 -22.179 -37.4283 4.32229 -37.4283 10.35 -44.5203 4.32229 -44.5203 8.84066 GPRESSAVG: 49640000 -21.313 -35.5225 5.99005 -38.4136 9.29844 -42.9001 3.35182 -43.1818 8.45407 TIMING: 49640000 CPU: 106228, 0.00967914/step Wall: 106228, 0.00967915/step, 0.967915 hours remaining, 3958.523438 MB of memory 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 1850.5748 10425.9162 6846.4529 90.8685 -81023.1109 476.8494 0.0000 0.0000 24554.0729 -36778.3762 312.0364 -61332.4491 -36592.3249 310.9283 -178.4305 -154.9269 351337.7963 -0.9961 -1.1868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49640000 PRESSURE: 49640500 93.4982 -194.066 -210.475 -194.066 370.984 -357.505 -210.475 -357.505 314.142 GPRESSURE: 49640500 204.736 -101.818 -106.424 -295.862 309.424 -367.556 -128.545 29.3595 398.595 PRESSAVG: 49640500 32.9182 -70.4297 -60.3077 -70.4297 6.52908 45.9542 -60.3077 45.9542 -2.3322 GPRESSAVG: 49640500 33.1871 -68.8635 -60.8424 -69.4548 3.79506 44.4351 -60.2047 47.0549 -2.77076 TIMING: 49640500 CPU: 106233, 0.00980728/step Wall: 106233, 0.00980728/step, 0.979366 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49640500 1863.2598 10459.9896 6900.5391 94.2179 -81405.8917 795.1801 0.0000 0.0000 24229.7934 -37062.9119 307.9154 -61292.7052 -36889.8072 310.1406 259.5412 304.2516 351484.4346 12.3717 11.4038 LDB: ============= START OF LOAD BALANCING ============== 106239 LDB: ============== END OF LOAD BALANCING =============== 106239 LDB: =============== DONE WITH MIGRATION ================ 106239 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106240 LDB: Largest compute 132 load 0.045227 is 13.7% of average load 0.329862 LDB: Average compute 0.012420 is 3.8% of average load 0.329862 LDB: TIME 106240 LOAD: AVG 0.329862 MAX 0.355538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106240 LOAD: AVG 0.329862 MAX 0.355538 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106240 LOAD: AVG 0.329862 MAX 0.348767 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106240 LDB: =============== DONE WITH MIGRATION ================ 106240 Info: useSync: 1 useProxySync: 0 PRESSURE: 49641000 5.35592 415.948 130.258 415.948 336.139 186.163 130.258 186.163 -63.4351 GPRESSURE: 49641000 36.7882 454.332 59.1451 173.048 326.665 105.933 278.267 84.7686 -26.2729 PRESSAVG: 49641000 -19.7729 -40.4165 47.1283 -40.4165 -43.7147 30.7749 47.1283 30.7749 4.08984 GPRESSAVG: 49641000 -19.2819 -40.104 44.361 -39.9544 -42.6883 30.7416 46.917 32.6718 3.56077 TIMING: 49641000 CPU: 106238, 0.00969458/step Wall: 106238, 0.00969458/step, 0.966765 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49641000 1932.6390 10439.3303 6884.1351 88.6745 -81656.8074 953.1777 0.0000 0.0000 24288.4968 -37070.3540 308.6614 -61358.8509 -36900.1486 309.4948 92.6866 112.3935 350931.4342 -19.7992 -19.4698 PRESSURE: 49641500 -366.133 145.595 216.553 145.595 19.1813 44.6694 216.553 44.6694 -375.426 GPRESSURE: 49641500 -382.268 298.245 352.974 95.8217 8.2853 -29.3973 139.977 84.8864 -309.365 PRESSAVG: 49641500 13.9803 63.9759 -21.8967 63.9759 10.2858 41.9839 -21.8967 41.9839 19.9853 GPRESSAVG: 49641500 11.8197 63.8502 -21.4409 65.8389 10.3707 43.5979 -21.5798 42.6829 20.4774 TIMING: 49641500 CPU: 106243, 0.00974674/step Wall: 106243, 0.00974674/step, 0.970613 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49641500 1923.5098 10544.0767 6895.4706 85.0382 -81616.2700 707.4580 0.0000 0.0000 24498.9892 -36961.7275 311.3363 -61460.7167 -36787.4659 310.9269 -240.7928 -227.7824 350100.3265 14.7505 14.2226 PRESSURE: 49642000 107.558 -121.031 -159.413 -121.031 196.087 -142.876 -159.413 -142.876 606.679 GPRESSURE: 49642000 138.897 -133.181 -143.15 13.6453 202.378 -147.294 -120.203 -157.842 626.718 PRESSAVG: 49642000 76.5629 26.0714 -11.3001 26.0714 4.40931 29.3405 -11.3001 29.3405 -0.734821 GPRESSAVG: 49642000 74.9844 27.065 -9.68698 26.0666 2.50374 28.9655 -12.3568 27.569 -0.479913 TIMING: 49642000 CPU: 106248, 0.00981442/step Wall: 106248, 0.00981441/step, 0.975989 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49642000 1922.5960 10379.0807 6890.2698 82.5920 -81509.9130 742.7551 0.0000 0.0000 24515.8427 -36976.7767 311.5505 -61492.6194 -36797.1779 310.6883 303.4415 322.6644 349601.5488 26.7458 25.6694 PRESSURE: 49642500 -309.594 -269.465 403.772 -269.465 -190.996 160.345 403.772 160.345 33.3922 GPRESSURE: 49642500 -210.183 -175.097 310.176 -108.684 -212.261 145.279 418.598 147.63 50.5386 PRESSAVG: 49642500 33.6649 79.6881 31.3943 79.6881 10.6177 -34.917 31.3943 -34.917 24.5513 GPRESSAVG: 49642500 34.6566 78.4741 29.4889 78.7447 9.11707 -36.2662 32.2252 -32.8585 25.9768 TIMING: 49642500 CPU: 106253, 0.00977483/step Wall: 106253, 0.00977483/step, 0.970695 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49642500 1919.4024 10340.7040 6856.0357 89.9541 -81498.2895 777.5086 0.0000 0.0000 24362.1324 -37152.5523 309.5971 -61514.6847 -36971.7380 310.4158 -155.7324 -123.9686 350407.8538 22.9446 23.2501 LDB: ============= START OF LOAD BALANCING ============== 106255 LDB: ============== END OF LOAD BALANCING =============== 106255 LDB: =============== DONE WITH MIGRATION ================ 106255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106255 LDB: Largest compute 2528 load 0.040219 is 12.2% of average load 0.329130 LDB: Average compute 0.012473 is 3.8% of average load 0.329130 LDB: TIME 106255 LOAD: AVG 0.32913 MAX 0.356116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106255 LOAD: AVG 0.32913 MAX 0.356116 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106255 LOAD: AVG 0.32913 MAX 0.347088 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106255 LDB: =============== DONE WITH MIGRATION ================ 106255 Info: useSync: 1 useProxySync: 0 PRESSURE: 49643000 -391.934 -186.82 240.532 -186.82 -541.284 -318.48 240.532 -318.48 217.725 GPRESSURE: 49643000 -336.53 -77.7861 188.257 -193.238 -455.823 -278.436 211.132 -369.356 124.155 PRESSAVG: 49643000 11.4785 60.7431 -31.6308 60.7431 -51.3434 -63.7044 -31.6308 -63.7044 -16.3037 GPRESSAVG: 49643000 11.4676 60.4514 -31.3704 61.5147 -48.5986 -63.6045 -30.1745 -64.8532 -17.0331 TIMING: 49643000 CPU: 106257, 0.00969882/step Wall: 106257, 0.00969882/step, 0.9618 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49643000 1886.3927 10432.9803 6847.3670 86.9407 -81127.0435 335.3429 0.0000 0.0000 24530.9736 -37007.0463 311.7428 -61538.0200 -36828.0492 308.5552 -238.4979 -222.7325 351076.4787 -18.7229 -18.0547 PRESSURE: 49643500 283.023 205.312 154.692 205.312 -126.882 -28.7298 154.692 -28.7298 215.244 GPRESSURE: 49643500 193.716 222.493 126.663 243.28 20.8453 -58.8456 76.6041 -203.203 196.899 PRESSAVG: 49643500 56.7472 6.03084 -5.61011 6.03084 32.8266 30.062 -5.61011 30.062 -36.1789 GPRESSAVG: 49643500 55.6368 7.74676 -5.25165 6.44862 31.6784 29.3082 -5.13183 29.0494 -35.8851 TIMING: 49643500 CPU: 106262, 0.00969345/step Wall: 106262, 0.00969345/step, 0.959921 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49643500 1916.2742 10454.5521 6952.9622 98.6789 -81332.0661 681.0216 0.0000 0.0000 24537.5307 -36691.0465 311.8261 -61228.5772 -36511.2181 310.9127 123.7948 137.1534 350390.4494 17.7983 17.1434 PRESSURE: 49644000 -68.7701 -70.4052 -70.5839 -70.4052 -312.65 138.065 -70.5839 138.065 -440.903 GPRESSURE: 49644000 -168.486 148.432 -93.0935 -76.599 -294.124 197.334 81.8005 -70.2029 -257.529 PRESSAVG: 49644000 -26.8586 0.420694 -30.8068 0.420694 -17.8731 -18.2657 -30.8068 -18.2657 -21.9129 GPRESSAVG: 49644000 -27.6802 1.55626 -31.2339 0.24661 -18.3531 -17.0815 -28.2139 -17.2675 -21.0333 TIMING: 49644000 CPU: 106267, 0.00974216/step Wall: 106267, 0.00974216/step, 0.963392 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49644000 1926.2700 10627.9934 6918.5945 83.2553 -81350.4690 577.6240 0.0000 0.0000 24358.2588 -36858.4730 309.5479 -61216.7319 -36683.9511 310.9983 -274.1075 -240.0463 350132.9681 -22.2149 -22.3555 LDB: ============= START OF LOAD BALANCING ============== 106270 LDB: ============== END OF LOAD BALANCING =============== 106270 LDB: =============== DONE WITH MIGRATION ================ 106270 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106271 LDB: Largest compute 2638 load 0.040983 is 12.4% of average load 0.330124 LDB: Average compute 0.012471 is 3.8% of average load 0.330124 LDB: TIME 106271 LOAD: AVG 0.330124 MAX 0.36141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106271 LOAD: AVG 0.330124 MAX 0.36141 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106271 LOAD: AVG 0.330124 MAX 0.349711 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106271 LDB: =============== DONE WITH MIGRATION ================ 106271 Info: useSync: 1 useProxySync: 0 PRESSURE: 49644500 -213.163 104.966 -236.138 104.966 -197.317 167.863 -236.138 167.863 301.007 GPRESSURE: 49644500 -226.901 131.247 -118.074 50.3811 -100.757 244.495 -239.577 235.296 252.717 PRESSAVG: 49644500 -46.3923 59.0428 6.29649 59.0428 -7.07234 86.8245 6.29649 86.8245 18.6735 GPRESSAVG: 49644500 -45.1504 60.0206 5.52044 59.0584 -8.32541 85.0997 5.83187 86.8042 17.9704 TIMING: 49644500 CPU: 106272, 0.00980106/step Wall: 106272, 0.00980106/step, 0.967854 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49644500 1930.7726 10438.0267 6909.0279 102.2976 -81251.2796 475.2276 0.0000 0.0000 24408.4332 -36987.4939 310.1855 -61395.9271 -36807.8463 310.3908 -36.4910 -24.9803 350438.6447 -11.5971 -11.8351 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 -369.519 -38.9733 -73.9724 -38.9733 -666.893 283.472 -73.9724 283.472 -255.465 GPRESSURE: 49645000 -343.569 -126.056 -5.858 18.0988 -811.79 43.06 -11.6775 63.7416 -142.26 PRESSAVG: 49645000 22.4093 17.6341 1.23667 17.6341 -53.1997 21.9318 1.23667 21.9318 11.027 GPRESSAVG: 49645000 22.4247 16.4344 1.97219 18.0232 -53.6445 22.2504 1.89448 22.1115 11.9162 TIMING: 49645000 CPU: 106277, 0.00980259/step Wall: 106277, 0.00980259/step, 0.966644 hours remaining, 3958.523438 MB of memory 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 1898.6061 10414.4849 6899.9518 92.2501 -81063.7505 438.4612 0.0000 0.0000 24377.7697 -36942.2269 309.7959 -61319.9966 -36766.4162 310.6514 -430.6256 -432.5396 351647.0476 -6.5878 -6.4345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49645000 PRESSURE: 49645500 -650.355 -167.747 -272.219 -167.747 -424.943 217.367 -272.219 217.367 -473.695 GPRESSURE: 49645500 -560.824 -300.498 -278.51 -175.855 -374.504 196.902 -116.656 163.656 -538.399 PRESSAVG: 49645500 -78.9756 -22.2696 17.2741 -22.2696 82.1132 43.3547 17.2741 43.3547 -8.94935 GPRESSAVG: 49645500 -79.1426 -21.6943 15.5979 -21.8554 81.457 42.7162 18.8195 42.4367 -7.07227 TIMING: 49645500 CPU: 106282, 0.00982765/step Wall: 106282, 0.00982765/step, 0.967751 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49645500 1943.0424 10294.3992 6875.9883 100.7229 -81449.9137 557.4308 0.0000 0.0000 24463.7163 -37214.6138 310.8881 -61678.3302 -37037.7495 310.1802 -516.3309 -491.2422 349749.0587 -1.9373 -1.5860 LDB: ============= START OF LOAD BALANCING ============== 106286 LDB: ============== END OF LOAD BALANCING =============== 106286 LDB: =============== DONE WITH MIGRATION ================ 106286 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106286 LDB: Largest compute 2528 load 0.042266 is 12.7% of average load 0.331549 LDB: Average compute 0.012507 is 3.8% of average load 0.331549 LDB: TIME 106286 LOAD: AVG 0.331549 MAX 0.356017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106286 LOAD: AVG 0.331549 MAX 0.356017 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106286 LOAD: AVG 0.331549 MAX 0.349004 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106286 LDB: =============== DONE WITH MIGRATION ================ 106286 Info: useSync: 1 useProxySync: 0 PRESSURE: 49646000 -146.859 -99.8281 -16.0208 -99.8281 -73.9534 56.563 -16.0208 56.563 -778.982 GPRESSURE: 49646000 -104.089 -36.3572 -86.6229 -142.341 -159.336 109.088 163.937 160.583 -632.035 PRESSAVG: 49646000 -38.0215 -29.2994 15.9441 -29.2994 44.8103 -0.905061 15.9441 -0.905061 -24.2215 GPRESSAVG: 49646000 -39.5007 -27.6453 17.6298 -28.0203 44.6379 -0.980512 14.1621 -0.189559 -24.0502 TIMING: 49646000 CPU: 106287, 0.00980168/step Wall: 106287, 0.00980168/step, 0.963832 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49646000 1967.6593 10433.6899 6813.9488 95.8140 -81348.1957 607.4566 0.0000 0.0000 24258.1492 -37171.4779 308.2757 -61429.6271 -37000.8968 309.5367 -333.2646 -298.4867 350376.0673 -5.8109 -6.3043 PRESSURE: 49646500 151.395 373.307 619.434 373.307 -302.575 238.974 619.434 238.974 -425.094 GPRESSURE: 49646500 259.111 330.197 678.752 209.681 -344.549 128.191 499.458 74.9705 -482.818 PRESSAVG: 49646500 53.3093 -18.3049 28.7621 -18.3049 56.1807 -18.0022 28.7621 -18.0022 2.61374 GPRESSAVG: 49646500 53.9866 -19.2464 30.3454 -18.5521 56.613 -17.4688 30.3789 -18.5444 0.846065 TIMING: 49646500 CPU: 106292, 0.00967312/step Wall: 106292, 0.00967312/step, 0.949847 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49646500 1917.1073 10496.2208 6832.3405 84.3315 -81459.9371 642.4131 0.0000 0.0000 24357.9450 -37129.5789 309.5439 -61487.5240 -36961.0298 310.6016 -192.0912 -189.4185 349894.3887 37.3679 37.1486 PRESSURE: 49647000 -169.309 54.8144 -184.068 54.8144 221.262 54.8865 -184.068 54.8865 -932.422 GPRESSURE: 49647000 -103.343 77.8359 -189.202 -69.6943 39.9455 -4.42724 -122.817 143.376 -829.547 PRESSAVG: 49647000 33.3242 -4.81948 24.4537 -4.81948 -43.0726 -13.0527 24.4537 -13.0527 28.2624 GPRESSAVG: 49647000 33.6147 -4.88426 23.6502 -3.50094 -44.9212 -12.0677 25.3311 -13.2905 29.384 TIMING: 49647000 CPU: 106296, 0.00976723/step Wall: 106296, 0.00976723/step, 0.957731 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49647000 1891.3225 10447.9314 6909.9125 89.6041 -81507.6017 606.8031 0.0000 0.0000 24516.1028 -37045.9253 311.5538 -61562.0281 -36862.5718 310.6927 -293.4896 -297.6479 349552.2270 6.1713 6.0259 LDB: ============= START OF LOAD BALANCING ============== 106302 LDB: ============== END OF LOAD BALANCING =============== 106302 LDB: =============== DONE WITH MIGRATION ================ 106302 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106302 LDB: Largest compute 107 load 0.041492 is 12.6% of average load 0.329996 LDB: Average compute 0.012464 is 3.8% of average load 0.329996 LDB: TIME 106302 LOAD: AVG 0.329996 MAX 0.362127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106302 LOAD: AVG 0.329996 MAX 0.362127 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106302 LOAD: AVG 0.329996 MAX 0.349368 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106302 LDB: =============== DONE WITH MIGRATION ================ 106302 Info: useSync: 1 useProxySync: 0 PRESSURE: 49647500 350.181 254.676 -113.735 254.676 581.886 233.752 -113.735 233.752 117.272 GPRESSURE: 49647500 369.546 365.408 -138.394 199.676 600.9 246.346 -96.5395 286.356 199.3 PRESSAVG: 49647500 20.5586 -20.6763 5.16797 -20.6763 22.2395 25.8854 5.16797 25.8854 12.2594 GPRESSAVG: 49647500 19.318 -20.9758 5.52316 -19.7907 22.7403 26.2801 6.05436 25.0715 13.1806 TIMING: 49647500 CPU: 106301, 0.00977566/step Wall: 106301, 0.00977566/step, 0.9572 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49647500 1845.2330 10583.6337 6844.1515 89.7842 -81481.6198 729.5724 0.0000 0.0000 24418.0833 -36971.1618 310.3082 -61389.2451 -36791.8427 311.0592 349.7795 389.9152 351020.9056 18.3525 18.4130 PRESSURE: 49648000 396.597 318.388 -247.15 318.388 222.287 -303.618 -247.15 -303.618 -105.036 GPRESSURE: 49648000 381.06 131.017 -102.439 253.806 316.558 -349.14 -146.123 -327.94 -63.6377 PRESSAVG: 49648000 12.2963 43.9668 11.2686 43.9668 51.9627 78.7468 11.2686 78.7468 -19.655 GPRESSAVG: 49648000 11.7661 45.464 11.8188 42.7641 50.5632 79.4498 12.5499 79.6816 -19.8933 TIMING: 49648000 CPU: 106306, 0.00979419/step Wall: 106306, 0.00979419/step, 0.957654 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49648000 1911.3440 10428.3945 6859.7426 82.8975 -81193.5236 491.0454 0.0000 0.0000 24566.6018 -36853.4978 312.1956 -61420.0997 -36671.2194 311.2501 171.2825 211.3270 348128.1592 14.8680 14.1453 PRESSURE: 49648500 -412.611 17.4793 -47.6888 17.4793 -739.794 222.273 -47.6888 222.273 120.716 GPRESSURE: 49648500 -428.802 233.703 96.2366 -5.55533 -550.645 202.265 -62.3115 324.759 -22.4422 PRESSAVG: 49648500 -16.7796 23.4717 -18.7891 23.4717 28.9197 -42.6285 -18.7891 -42.6285 11.9656 GPRESSAVG: 49648500 -15.3843 24.0111 -18.8522 23.3252 29.3068 -44.1453 -21.1064 -45.2224 11.3919 TIMING: 49648500 CPU: 106311, 0.00977022/step Wall: 106311, 0.00977022/step, 0.953953 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49648500 1929.0925 10648.4171 6819.4483 94.0996 -81126.0168 417.4852 0.0000 0.0000 24358.5381 -36858.9359 309.5515 -61217.4740 -36680.1451 310.7955 -343.8964 -333.9633 348572.4348 8.0352 8.4381 LDB: ============= START OF LOAD BALANCING ============== 106317 LDB: ============== END OF LOAD BALANCING =============== 106317 LDB: =============== DONE WITH MIGRATION ================ 106317 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106318 LDB: Largest compute 2527 load 0.043324 is 13.1% of average load 0.329632 LDB: Average compute 0.012495 is 3.8% of average load 0.329632 LDB: TIME 106318 LOAD: AVG 0.329632 MAX 0.356291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106318 LOAD: AVG 0.329632 MAX 0.356291 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106318 LOAD: AVG 0.329632 MAX 0.349202 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106318 LDB: =============== DONE WITH MIGRATION ================ 106318 Info: useSync: 1 useProxySync: 0 PRESSURE: 49649000 -75.5572 -202.748 -326.718 -202.748 -507.249 -491.397 -326.718 -491.397 -592.844 GPRESSURE: 49649000 -13.7173 -193.817 -302.459 -344.343 -553.565 -364.624 -290.976 -255.614 -543.862 PRESSAVG: 49649000 -34.9807 -0.300676 9.90655 -0.300676 -30.5242 -31.1802 9.90655 -31.1802 9.77462 GPRESSAVG: 49649000 -34.5463 -0.434308 8.84864 0.735983 -29.7152 -31.6327 13.7549 -29.4085 10.3976 TIMING: 49649000 CPU: 106316, 0.00977929/step Wall: 106316, 0.00977929/step, 0.953481 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49649000 1911.7154 10440.7251 6871.6579 86.9623 -81201.3226 454.2397 0.0000 0.0000 24329.1140 -37106.9082 309.1775 -61436.0222 -36930.3616 310.5123 -391.8834 -370.3813 350108.7433 -18.5768 -17.9546 PRESSURE: 49649500 -278.459 250.93 132.269 250.93 118.884 -376.849 132.269 -376.849 -598.714 GPRESSURE: 49649500 -147.546 272.583 351.988 201.868 109.552 -225.314 -43.7481 -279.042 -613.211 PRESSAVG: 49649500 23.8597 -36.1726 -25.2998 -36.1726 1.07655 -27.0606 -25.2998 -27.0606 1.82645 GPRESSAVG: 49649500 22.7574 -33.9352 -25.5827 -37.3589 1.29807 -26.0732 -24.3927 -28.7334 3.57943 TIMING: 49649500 CPU: 106321, 0.00973423/step Wall: 106321, 0.00973423/step, 0.947735 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49649500 1840.5729 10422.5638 6869.7892 74.8584 -81537.8410 583.1546 0.0000 0.0000 24498.2180 -37248.6841 311.3265 -61746.9021 -37065.6649 309.9247 -252.7631 -217.0681 349464.1344 8.9209 9.2116 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 -61.2149 -87.9736 -161.261 -87.9736 -208.432 -112.552 -161.261 -112.552 105.473 GPRESSURE: 49650000 -183.928 73.1825 -287.528 -229.302 -73.0244 63.9503 -195.544 -8.34334 222.792 PRESSAVG: 49650000 -43.768 -79.1499 -4.64392 -79.1499 -23.4683 37.8089 -4.64392 37.8089 -15.43 GPRESSAVG: 49650000 -43.9563 -78.3377 -4.23713 -78.0848 -24.2314 39.4191 -4.33514 39.5698 -15.0124 TIMING: 49650000 CPU: 106326, 0.00982645/step Wall: 106326, 0.00982645/step, 0.955349 hours remaining, 3958.523438 MB of memory 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 1925.6870 10447.9601 6966.3258 88.3215 -81424.6670 633.7755 0.0000 0.0000 24404.2591 -36958.3381 310.1325 -61362.5972 -36786.2538 309.8244 -54.7246 -11.3869 349865.1629 -27.5554 -27.7334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49650000 PRESSURE: 49650500 -72.4039 -44.9522 8.1711 -44.9522 202.306 -414.264 8.1711 -414.264 -698.34 GPRESSURE: 49650500 127.935 8.95904 -33.1944 -42.0967 63.9808 -341.59 -19.0539 -389.261 -652.512 PRESSAVG: 49650500 -58.9909 -24.6439 15.9325 -24.6439 24.4784 8.30022 15.9325 8.30022 -2.40006 GPRESSAVG: 49650500 -59.7761 -24.5106 14.6693 -24.9977 25.1545 7.39562 16.8644 5.71994 -3.51899 TIMING: 49650500 CPU: 106331, 0.00979304/step Wall: 106331, 0.00979304/step, 0.950741 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49650500 1959.2706 10460.8408 6901.4874 99.1215 -81556.7181 674.2727 0.0000 0.0000 24332.6681 -37129.0571 309.2227 -61461.7251 -36939.6444 309.6567 -189.4794 -153.5320 349954.5680 -12.3042 -12.7135 LDB: ============= START OF LOAD BALANCING ============== 106333 LDB: ============== END OF LOAD BALANCING =============== 106333 LDB: =============== DONE WITH MIGRATION ================ 106333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106333 LDB: Largest compute 2514 load 0.041024 is 12.4% of average load 0.330958 LDB: Average compute 0.012487 is 3.8% of average load 0.330958 LDB: TIME 106333 LOAD: AVG 0.330958 MAX 0.352574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106333 LOAD: AVG 0.330958 MAX 0.352574 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106333 LOAD: AVG 0.330958 MAX 0.350405 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106333 LDB: =============== DONE WITH MIGRATION ================ 106333 Info: useSync: 1 useProxySync: 0 PRESSURE: 49651000 63.3811 48.8562 -236.158 48.8562 -64.25 56.9667 -236.158 56.9667 181.001 GPRESSURE: 49651000 30.7683 209.348 -183.162 -141.968 -23.9373 153.384 -256.12 165.926 185.39 PRESSAVG: 49651000 -30.7029 23.3305 -33.7464 23.3305 -1.42987 -13.7119 -33.7464 -13.7119 3.14255 GPRESSAVG: 49651000 -28.3484 22.8729 -33.0537 23.0633 -1.9203 -12.3364 -35.019 -13.9132 -0.470725 TIMING: 49651000 CPU: 106336, 0.00977258/step Wall: 106336, 0.00977258/step, 0.947398 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49651000 1888.6218 10452.3069 6959.1931 78.2286 -81442.8190 662.5014 0.0000 0.0000 24600.1046 -36801.8625 312.6213 -61401.9672 -36614.1574 310.9328 60.0442 64.0737 350334.2686 -9.6634 -10.2465 PRESSURE: 49651500 22.514 -75.4957 -124.508 -75.4957 -33.6331 305.925 -124.508 305.925 -381.427 GPRESSURE: 49651500 14.7662 85.7476 -73.2446 93.8106 21.0417 367.046 -64.9921 275.045 -408.952 PRESSAVG: 49651500 -70.4174 52.9719 6.01351 52.9719 40.9899 15.8544 6.01351 15.8544 -22.386 GPRESSAVG: 49651500 -71.1891 55.6771 6.66283 51.6147 42.6859 15.5663 8.55209 14.8532 -22.5428 TIMING: 49651500 CPU: 106340, 0.00971333/step Wall: 106340, 0.00971333/step, 0.940304 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49651500 1945.2247 10411.7434 6910.6537 86.8014 -81529.6974 651.0455 0.0000 0.0000 24392.7866 -37131.4421 309.9867 -61524.2287 -36945.2815 310.5794 -130.8488 -124.3815 349746.4811 -17.2712 -17.0154 PRESSURE: 49652000 265.602 -126.659 -58.478 -126.659 -497.73 4.87344 -58.478 4.87344 -391.876 GPRESSURE: 49652000 137.925 43.5155 -81.5472 -122.087 -368.162 -63.4168 55.2525 26.1543 -383.781 PRESSAVG: 49652000 -62.4399 51.7689 -33.0689 51.7689 30.311 -2.22566 -33.0689 -2.22566 35.8011 GPRESSAVG: 49652000 -61.8805 49.738 -30.5395 51.9396 28.6387 -2.56424 -32.4986 -2.03713 36.0582 TIMING: 49652000 CPU: 106345, 0.0096964/step Wall: 106345, 0.0096964/step, 0.937319 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49652000 1901.2538 10552.4763 6893.0065 92.2381 -81361.5936 516.7035 0.0000 0.0000 24242.9161 -37162.9992 308.0821 -61405.9154 -36987.9611 309.6723 -208.0015 -204.6727 348947.0120 1.2240 0.9388 LDB: ============= START OF LOAD BALANCING ============== 106348 LDB: ============== END OF LOAD BALANCING =============== 106348 LDB: =============== DONE WITH MIGRATION ================ 106348 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106349 LDB: Largest compute 107 load 0.044043 is 13.3% of average load 0.331008 LDB: Average compute 0.012521 is 3.8% of average load 0.331008 LDB: TIME 106349 LOAD: AVG 0.331008 MAX 0.36264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106349 LOAD: AVG 0.331008 MAX 0.36264 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106349 LOAD: AVG 0.331008 MAX 0.350178 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106349 LDB: =============== DONE WITH MIGRATION ================ 106349 Info: useSync: 1 useProxySync: 0 PRESSURE: 49652500 3.29275 -114.381 133.14 -114.381 -243.628 -94.4277 133.14 -94.4277 484.298 GPRESSURE: 49652500 39.1127 -228.141 130.304 -24.1049 -46.4127 -81.9827 234.914 -234.029 345.861 PRESSAVG: 49652500 45.6251 16.7138 26.167 16.7138 44.3691 72.161 26.167 72.161 -8.86164 GPRESSAVG: 49652500 46.1146 14.8706 26.0544 18.7062 43.7875 71.9968 25.2981 71.7021 -11.0136 TIMING: 49652500 CPU: 106350, 0.00978636/step Wall: 106350, 0.00978635/step, 0.944655 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49652500 1904.2776 10551.8400 6871.8610 85.5740 -81734.7905 676.1334 0.0000 0.0000 24336.2764 -37308.8280 309.2686 -61645.1044 -37127.3290 309.8001 81.3211 112.8537 348884.3824 27.0442 26.2962 PRESSURE: 49653000 -495.293 113.589 27.6159 113.589 88.3854 -44.7282 27.6159 -44.7282 -6.4007 GPRESSURE: 49653000 -532.576 311.09 -60.2577 130.655 39.5238 157.194 -192.874 -63.7413 150.861 PRESSAVG: 49653000 3.38479 125.474 63.1989 125.474 7.86442 -17.353 63.1989 -17.353 -10.1347 GPRESSAVG: 49653000 0.881613 126.779 61.8122 123.299 9.25206 -19.1902 63.6618 -17.8793 -9.93226 TIMING: 49653000 CPU: 106355, 0.00977998/step Wall: 106355, 0.00977998/step, 0.942682 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49653000 1907.9586 10502.6292 6949.6600 90.9371 -81395.8194 528.8229 0.0000 0.0000 24324.1978 -37091.6137 309.1151 -61415.8116 -36912.4626 310.2921 -137.7694 -114.0638 349003.2859 0.3715 0.0671 PRESSURE: 49653500 -394.066 102.016 70.0706 102.016 -472.099 -98.3237 70.0706 -98.3237 238.146 GPRESSURE: 49653500 -375.895 -100.62 -82.8449 258.659 -471.899 -148.085 192.064 -94.2361 251.905 PRESSAVG: 49653500 -21.0905 64.5736 25.2768 64.5736 4.04608 41.4698 25.2768 41.4698 10.6092 GPRESSAVG: 49653500 -19.6232 62.7923 27.571 65.8977 5.60595 40.5921 27.7175 42.1209 10.178 TIMING: 49653500 CPU: 106360, 0.00963546/step Wall: 106360, 0.00963547/step, 0.927414 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49653500 1910.8081 10395.0254 6887.0943 85.2617 -81166.2841 419.9759 0.0000 0.0000 24379.9603 -37088.1584 309.8237 -61468.1186 -36905.4984 310.5289 -209.3400 -198.6298 349390.5161 -2.1451 -1.2798 LDB: ============= START OF LOAD BALANCING ============== 106364 LDB: ============== END OF LOAD BALANCING =============== 106364 LDB: =============== DONE WITH MIGRATION ================ 106364 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106364 LDB: Largest compute 2528 load 0.042442 is 12.8% of average load 0.331540 LDB: Average compute 0.012504 is 3.8% of average load 0.331540 LDB: TIME 106364 LOAD: AVG 0.33154 MAX 0.359735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106364 LOAD: AVG 0.33154 MAX 0.359735 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106364 LOAD: AVG 0.33154 MAX 0.351135 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106364 LDB: =============== DONE WITH MIGRATION ================ 106364 Info: useSync: 1 useProxySync: 0 PRESSURE: 49654000 652.209 -209.111 80.0922 -209.111 666.992 109.253 80.0922 109.253 -42.4355 GPRESSURE: 49654000 682.568 3.52798 180.177 -387.021 615.681 64.8784 -75.9798 174.043 43.338 PRESSAVG: 49654000 -0.146746 28.5185 -11.2767 28.5185 5.15657 3.11153 -11.2767 3.11153 16.169 GPRESSAVG: 49654000 -0.708978 29.8276 -12.5188 27.4475 5.84397 1.81611 -10.3358 4.17906 17.9034 TIMING: 49654000 CPU: 106365, 0.00980789/step Wall: 106365, 0.00980789/step, 0.942647 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49654000 1923.6195 10537.3680 6871.8403 88.3172 -81573.1990 800.1011 0.0000 0.0000 24389.0839 -36962.8690 309.9397 -61351.9529 -36791.9239 310.3270 425.5886 447.1957 349986.9812 7.0596 7.6795 PRESSURE: 49654500 110.891 153.313 232.208 153.313 509.778 -375.931 232.208 -375.931 817.923 GPRESSURE: 49654500 194.037 92.8545 271.158 360.905 583.212 -361.826 336.282 -340.405 706.281 PRESSAVG: 49654500 -83.4519 66.372 -33.8877 66.372 55.6589 22.5781 -33.8877 22.5781 10.3314 GPRESSAVG: 49654500 -81.7116 63.991 -34.4968 67.896 56.4472 23.8583 -32.6395 22.5751 10.5964 TIMING: 49654500 CPU: 106370, 0.00973497/step Wall: 106370, 0.00973497/step, 0.934287 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49654500 1904.4502 10475.8847 6966.8154 91.8302 -81656.3477 795.1716 0.0000 0.0000 24490.0097 -36932.1859 311.2222 -61422.1956 -36752.5029 311.1161 479.5306 494.5099 351050.0774 -5.8205 -4.8893 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 -317.487 95.3778 -498.739 95.3778 -37.085 -148.223 -498.739 -148.223 821.252 GPRESSURE: 49655000 -160.102 44.2342 -567.811 39.7764 -64.0035 -226.555 -198.283 -77.2182 768.105 PRESSAVG: 49655000 -25.6542 57.7977 -51.0741 57.7977 -21.6508 -34.6387 -51.0741 -34.6387 -0.905101 GPRESSAVG: 49655000 -24.6785 60.0104 -51.5605 54.7291 -22.638 -34.4662 -54.517 -33.1298 -2.21732 TIMING: 49655000 CPU: 106375, 0.00985877/step Wall: 106375, 0.00985877/step, 0.944798 hours remaining, 3958.523438 MB of memory 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 1875.1750 10410.9614 6896.6619 93.7039 -81361.6433 650.3688 0.0000 0.0000 24565.2450 -36869.5274 312.1783 -61434.7723 -36693.6948 311.0460 155.5601 181.3332 350563.5707 -16.0700 -16.5113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49655000 LDB: ============= START OF LOAD BALANCING ============== 106380 LDB: ============== END OF LOAD BALANCING =============== 106380 LDB: =============== DONE WITH MIGRATION ================ 106380 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106380 LDB: Largest compute 2527 load 0.043879 is 13.3% of average load 0.329679 LDB: Average compute 0.012449 is 3.8% of average load 0.329679 LDB: TIME 106380 LOAD: AVG 0.329679 MAX 0.352875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106380 LOAD: AVG 0.329679 MAX 0.352875 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106380 LOAD: AVG 0.329679 MAX 0.34912 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106380 LDB: =============== DONE WITH MIGRATION ================ 106380 Info: useSync: 1 useProxySync: 0 PRESSURE: 49655500 421.895 128.539 -22.0551 128.539 -54.2531 62.1318 -22.0551 62.1318 -222.676 GPRESSURE: 49655500 358.013 123.438 12.9497 -57.765 11.8369 -151.441 -27.1088 99.8033 -187.241 PRESSAVG: 49655500 -27.0638 4.37922 34.1818 4.37922 -24.5945 -41.199 34.1818 -41.199 -13.0714 GPRESSAVG: 49655500 -27.7123 4.50847 34.8034 4.45884 -23.8816 -42.3023 36.2305 -42.0024 -13.6075 TIMING: 49655500 CPU: 106380, 0.00980654/step Wall: 106380, 0.00980654/step, 0.938432 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49655500 1927.4486 10467.7885 6916.6447 89.9309 -81791.3961 879.9253 0.0000 0.0000 24454.1119 -37055.5463 310.7660 -61509.6581 -36870.6458 310.8929 48.3220 60.8696 350718.8320 -21.5765 -21.7338 PRESSURE: 49656000 -172.053 432.989 337.066 432.989 228.389 -62.8546 337.066 -62.8546 -10.343 GPRESSURE: 49656000 -93.6443 156.407 352.292 342.715 229.95 101.886 293.55 -167.133 -33.0138 PRESSAVG: 49656000 11.7985 66.2845 8.97248 66.2845 -35.301 -27.6075 8.97248 -27.6075 20.5006 GPRESSAVG: 49656000 13.0187 62.3601 9.26731 68.0809 -36.7295 -27.7271 8.36516 -24.7669 20.5738 TIMING: 49656000 CPU: 106384, 0.00965652/step Wall: 106384, 0.00965652/step, 0.922734 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49656000 1916.6344 10471.5983 6889.7196 85.0112 -81409.0201 602.6416 0.0000 0.0000 24308.8737 -37134.5414 308.9203 -61443.4150 -36962.5940 309.8347 15.3309 34.4308 350122.3419 -1.0006 -1.0457 PRESSURE: 49656500 207.165 -218.989 447.056 -218.989 241.607 -28.3446 447.056 -28.3446 -196.164 GPRESSURE: 49656500 288.513 -321.077 433.623 -193.994 141.747 -113.691 385.161 168.463 -143.86 PRESSAVG: 49656500 50.6827 9.58047 -39.4362 9.58047 -70.198 -11.5142 -39.4362 -11.5142 16.9576 GPRESSAVG: 49656500 52.2633 10.315 -39.9212 10.3918 -68.8144 -12.8687 -40.259 -10.3366 17.1692 TIMING: 49656500 CPU: 106389, 0.00976778/step Wall: 106389, 0.00976778/step, 0.932009 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49656500 1926.5593 10409.7018 6852.3193 72.9637 -81529.6514 776.1783 0.0000 0.0000 24242.3672 -37249.5618 308.0752 -61491.9290 -37079.8780 310.0536 84.2029 95.4664 350011.8556 -0.8526 0.2060 LDB: ============= START OF LOAD BALANCING ============== 106395 LDB: ============== END OF LOAD BALANCING =============== 106395 LDB: =============== DONE WITH MIGRATION ================ 106395 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106396 LDB: Largest compute 2528 load 0.045303 is 13.7% of average load 0.330774 LDB: Average compute 0.012458 is 3.8% of average load 0.330774 LDB: TIME 106396 LOAD: AVG 0.330774 MAX 0.351334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106396 LOAD: AVG 0.330774 MAX 0.351334 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106396 LOAD: AVG 0.330774 MAX 0.349701 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106396 LDB: =============== DONE WITH MIGRATION ================ 106396 Info: useSync: 1 useProxySync: 0 PRESSURE: 49657000 254.15 163.984 43.5548 163.984 -77.2847 176.458 43.5548 176.458 -16.0227 GPRESSURE: 49657000 202.521 65.2586 159.874 156.129 5.90923 196.441 50.7706 247.3 41.7201 PRESSAVG: 49657000 34.1473 -14.3832 -35.0754 -14.3832 1.9042 16.853 -35.0754 16.853 -13.9757 GPRESSAVG: 49657000 34.0066 -16.3183 -35.9008 -15.8169 2.52808 16.7383 -34.3634 16.5982 -13.7144 TIMING: 49657000 CPU: 106394, 0.00984829/step Wall: 106394, 0.00984829/step, 0.938323 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49657000 1973.6175 10392.8720 6890.5313 96.4713 -81534.4148 722.2369 0.0000 0.0000 24391.6050 -37067.0809 309.9717 -61458.6858 -36894.0664 309.4327 53.6141 83.3835 350552.1199 7.3586 7.6068 PRESSURE: 49657500 -237.737 155.948 461.504 155.948 96.7892 117.661 461.504 117.661 19.4376 GPRESSURE: 49657500 -254.374 323.784 328.751 171.43 98.6063 -10.9448 422.396 -57.5355 77.8959 PRESSAVG: 49657500 17.4448 -29.8006 -33.7419 -29.8006 -16.1615 73.8489 -33.7419 73.8489 -41.7241 GPRESSAVG: 49657500 18.2665 -29.393 -35.2159 -31.2316 -16.4976 73.6917 -34.4377 73.5681 -41.8309 TIMING: 49657500 CPU: 106399, 0.00972654/step Wall: 106399, 0.00972654/step, 0.925372 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49657500 1904.4593 10441.3316 6861.4307 88.6034 -81067.8956 482.9245 0.0000 0.0000 24371.0092 -36918.1369 309.7100 -61289.1461 -36745.4556 310.3450 -40.5033 -25.9574 352264.4955 -13.4803 -13.3540 PRESSURE: 49658000 59.2566 -174.359 -285.308 -174.359 290.258 -110.456 -285.308 -110.456 -543.551 GPRESSURE: 49658000 177.547 -195.558 -466.856 -274.492 270.864 -195.74 -230.437 130.88 -673.728 PRESSAVG: 49658000 8.5701 -4.77734 -32.6947 -4.77734 -32.6673 -5.20073 -32.6947 -5.20073 20.3159 GPRESSAVG: 49658000 10.5648 -3.8836 -32.7275 -2.37536 -32.5337 -5.15046 -31.4636 -5.70078 21.3379 TIMING: 49658000 CPU: 106404, 0.0097134/step Wall: 106404, 0.0097134/step, 0.922773 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49658000 1881.7055 10471.7198 6899.1135 84.6111 -81385.3302 625.0724 0.0000 0.0000 24548.6821 -36874.4257 311.9678 -61423.1078 -36697.0856 311.6275 -64.6787 -75.1056 351250.8503 -1.2604 -0.2103 PRESSURE: 49658500 -72.7404 23.1916 -28.6223 23.1916 -120.956 37.7305 -28.6223 37.7305 -40.7056 GPRESSURE: 49658500 -11.1723 15.5726 2.52358 29.6086 -28.4624 78.8437 96.2468 -78.8261 -78.1276 PRESSAVG: 49658500 -18.9156 2.14615 1.95943 2.14615 -45.9679 31.0485 1.95943 31.0485 -4.49343 GPRESSAVG: 49658500 -19.9571 2.29248 3.52806 1.07675 -44.5979 30.8268 0.742273 29.8599 -4.64041 TIMING: 49658500 CPU: 106409, 0.00967335/step Wall: 106409, 0.00967335/step, 0.917625 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49658500 1938.8955 10387.4155 6859.4470 87.5320 -81506.5422 614.4997 0.0000 0.0000 24126.7851 -37491.9675 306.6063 -61618.7526 -37308.6482 309.1256 -78.1341 -39.2541 351101.3161 -23.1257 -23.0652 LDB: ============= START OF LOAD BALANCING ============== 106411 LDB: ============== END OF LOAD BALANCING =============== 106411 LDB: =============== DONE WITH MIGRATION ================ 106411 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106411 LDB: Largest compute 107 load 0.042127 is 12.7% of average load 0.330493 LDB: Average compute 0.012421 is 3.8% of average load 0.330493 LDB: TIME 106411 LOAD: AVG 0.330493 MAX 0.354083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106411 LOAD: AVG 0.330493 MAX 0.354083 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106411 LOAD: AVG 0.330493 MAX 0.348006 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106411 LDB: =============== DONE WITH MIGRATION ================ 106411 Info: useSync: 1 useProxySync: 0 PRESSURE: 49659000 225.142 -128.498 31.6176 -128.498 423.046 472.201 31.6176 472.201 391.506 GPRESSURE: 49659000 427.994 -209.235 -30.5184 -184.92 421.576 549.29 -6.29639 234.007 299.233 PRESSAVG: 49659000 -63.2701 -15.7569 0.467775 -15.7569 -1.90739 33.1954 0.467775 33.1954 -14.8591 GPRESSAVG: 49659000 -62.4773 -16.7209 -0.973398 -15.2339 -4.11692 31.906 -0.00857257 33.0446 -14.2654 TIMING: 49659000 CPU: 106414, 0.00977166/step Wall: 106414, 0.00977166/step, 0.925594 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49659000 1929.1201 10343.3688 6906.9529 94.0946 -81415.5877 661.3312 0.0000 0.0000 24412.1171 -37068.6030 310.2324 -61480.7201 -36893.1181 309.5131 346.5647 382.9344 349285.5139 -26.6789 -26.9532 PRESSURE: 49659500 -182.348 175.734 269.371 175.734 -151.421 -132.485 269.371 -132.485 -681.364 GPRESSURE: 49659500 -153.609 329.609 281.303 -53.9195 -220.088 -53.5189 202.398 -281.96 -610.48 PRESSAVG: 49659500 52.6969 -22.869 -35.4617 -22.869 8.05038 -32.8588 -35.4617 -32.8588 -24.0583 GPRESSAVG: 49659500 52.959 -20.6129 -33.3886 -24.3708 9.17348 -32.7415 -34.8334 -33.6863 -24.3395 TIMING: 49659500 CPU: 106418, 0.00971924/step Wall: 106418, 0.00971924/step, 0.919278 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49659500 1862.0213 10465.5727 6953.0160 93.4220 -81532.0192 611.4991 0.0000 0.0000 24357.8848 -37188.6033 309.5432 -61546.4881 -37015.2293 309.9320 -338.3775 -328.0588 350847.0783 12.2297 12.5976 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 506.568 -292.29 -208.66 -292.29 379.277 -6.84112 -208.66 -6.84112 173.196 GPRESSURE: 49660000 386.741 -295.497 -285.577 -280.993 346.284 6.65643 -142.916 -136.014 385.865 PRESSAVG: 49660000 -21.5158 -15.3468 -43.5749 -15.3468 -3.39595 -10.0733 -43.5749 -10.0733 -37.3106 GPRESSAVG: 49660000 -20.8653 -17.7551 -44.5099 -15.7854 -4.10068 -8.4499 -44.0094 -7.17761 -35.3325 TIMING: 49660000 CPU: 106423, 0.00984612/step Wall: 106423, 0.00984612/step, 0.929911 hours remaining, 3958.523438 MB of memory 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 1949.6943 10382.2464 6940.5365 89.7600 -81859.5526 1026.6250 0.0000 0.0000 24258.9974 -37211.6931 308.2865 -61470.6904 -37042.6981 308.9794 353.0141 372.9635 351125.5204 -20.7408 -20.0995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49660000 LDB: ============= START OF LOAD BALANCING ============== 106427 LDB: ============== END OF LOAD BALANCING =============== 106427 LDB: =============== DONE WITH MIGRATION ================ 106427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106427 LDB: Largest compute 2463 load 0.042679 is 13.0% of average load 0.329064 LDB: Average compute 0.012420 is 3.8% of average load 0.329064 LDB: TIME 106427 LOAD: AVG 0.329064 MAX 0.351542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106427 LOAD: AVG 0.329064 MAX 0.351542 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106427 LOAD: AVG 0.329064 MAX 0.348623 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106427 LDB: =============== DONE WITH MIGRATION ================ 106427 Info: useSync: 1 useProxySync: 0 PRESSURE: 49660500 -69.6411 -231.652 402.628 -231.652 -194.013 -87.7208 402.628 -87.7208 573.106 GPRESSURE: 49660500 -119.153 -218.496 436.923 -296.636 -171.968 -199.48 324.206 -168.792 556.334 PRESSAVG: 49660500 -28.2274 -8.22593 -34.7772 -8.22593 -22.2341 28.3105 -34.7772 28.3105 -8.92253 GPRESSAVG: 49660500 -27.1871 -7.84769 -36.2771 -8.88821 -22.5326 26.3039 -34.3289 27.2844 -10.7137 TIMING: 49660500 CPU: 106428, 0.00979628/step Wall: 106428, 0.00979628/step, 0.923844 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49660500 1950.3347 10390.3674 6859.6652 82.5894 -81607.2037 710.9670 0.0000 0.0000 24335.7347 -37277.5453 309.2617 -61613.2801 -37103.9224 308.2868 103.1508 88.4041 350911.1353 -19.7947 -20.1445 PRESSURE: 49661000 -15.3267 278.163 179.218 278.163 284.582 117.316 179.218 117.316 107.678 GPRESSURE: 49661000 97.1474 299.872 27.2367 165.203 269.004 218.528 284.925 -12.3519 120.246 PRESSAVG: 49661000 -2.91541 25.4816 -34.8995 25.4816 0.684746 -37.3333 -34.8995 -37.3333 16.7936 GPRESSAVG: 49661000 -2.95654 23.8289 -37.4431 24.9841 -1.26636 -36.1398 -35.7972 -36.7951 16.9444 TIMING: 49661000 CPU: 106433, 0.00974824/step Wall: 106433, 0.00974824/step, 0.917959 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49661000 1887.7815 10370.2076 6866.0412 77.0709 -81660.2981 873.8835 0.0000 0.0000 24461.5929 -37123.7205 310.8611 -61585.3134 -36945.8645 310.3447 125.6443 162.1325 350835.8632 4.8543 4.2405 PRESSURE: 49661500 -404.455 -112.197 105.914 -112.197 571.651 -148.789 105.914 -148.789 -262.462 GPRESSURE: 49661500 -347.653 34.9497 17.1052 -115.485 561.654 -171.191 281.232 -154.394 -272.63 PRESSAVG: 49661500 -37.3081 33.7868 -28.348 33.7868 41.1221 -44.4136 -28.348 -44.4136 -8.0066 GPRESSAVG: 49661500 -38.3629 33.3526 -27.1896 34.6429 40.2439 -46.1466 -28.0318 -45.4701 -6.83199 TIMING: 49661500 CPU: 106438, 0.00977738/step Wall: 106438, 0.00977738/step, 0.919346 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49661500 1883.6066 10440.9338 6937.3192 108.4718 -80985.2060 557.8515 0.0000 0.0000 24296.9857 -36760.0375 308.7693 -61057.0232 -36580.0751 310.1143 -31.7551 -19.5430 351111.2454 -1.3975 -1.6503 LDB: ============= START OF LOAD BALANCING ============== 106442 LDB: ============== END OF LOAD BALANCING =============== 106442 LDB: =============== DONE WITH MIGRATION ================ 106442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106443 LDB: Largest compute 2528 load 0.043204 is 13.1% of average load 0.328910 LDB: Average compute 0.012403 is 3.8% of average load 0.328910 LDB: TIME 106443 LOAD: AVG 0.32891 MAX 0.360018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106443 LOAD: AVG 0.32891 MAX 0.360018 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106443 LOAD: AVG 0.32891 MAX 0.348356 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106443 LDB: =============== DONE WITH MIGRATION ================ 106443 Info: useSync: 1 useProxySync: 0 PRESSURE: 49662000 -38.4647 -190.094 136.1 -190.094 -485.582 109.047 136.1 109.047 174.502 GPRESSURE: 49662000 91.0219 -92.2467 259.566 -124.793 -389.801 141.912 23.3334 100.368 33.9075 PRESSAVG: 49662000 -4.752 -55.106 -24.5927 -55.106 14.1782 -72.7453 -24.5927 -72.7453 5.00816 GPRESSAVG: 49662000 -4.84413 -54.7349 -25.0693 -54.8788 14 -72.4708 -25.3142 -73.396 5.55105 TIMING: 49662000 CPU: 106443, 0.00985123/step Wall: 106443, 0.00985123/step, 0.924921 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49662000 1911.5955 10534.6108 6923.8341 94.0226 -81641.9804 818.7417 0.0000 0.0000 24225.6460 -37133.5298 307.8627 -61359.1757 -36958.9784 309.5873 -116.5149 -88.2903 350893.9398 4.8115 4.9023 PRESSURE: 49662500 148.847 -185.086 80.9494 -185.086 303.478 12.447 80.9494 12.447 192.645 GPRESSURE: 49662500 308.573 -95.1484 -37.3869 -117 274.085 112.99 324.4 -28.7527 80.7109 PRESSAVG: 49662500 30.6464 -5.51684 -14.9759 -5.51684 -43.5752 -22.9699 -14.9759 -22.9699 7.73458 GPRESSAVG: 49662500 28.79 -5.17267 -11.8719 -6.51261 -43.5479 -23.0635 -14.132 -24.0517 8.63657 TIMING: 49662500 CPU: 106448, 0.00979338/step Wall: 106448, 0.00979338/step, 0.918129 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49662500 1910.4813 10560.8396 6882.0675 101.7929 -81556.8460 697.5684 0.0000 0.0000 24160.4216 -37243.6748 307.0338 -61404.0964 -37073.5302 309.7186 214.9901 221.1229 351157.5578 -1.7314 -2.0404 PRESSURE: 49663000 -610.419 -63.4817 -5.91362 -63.4817 -631.42 -296.467 -5.91362 -296.467 -202.188 GPRESSURE: 49663000 -635.685 -160.296 101.442 35.0843 -547.302 -297.667 124.324 -172.458 -154.83 PRESSAVG: 49663000 -16.435 -8.09726 0.779434 -8.09726 8.15146 60.1962 0.779434 60.1962 22.911 GPRESSAVG: 49663000 -18.8208 -7.34263 -0.291573 -8.20556 6.83025 61.3335 2.38083 61.9698 21.6702 TIMING: 49663000 CPU: 106453, 0.00972858/step Wall: 106453, 0.00972858/step, 0.910704 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49663000 1865.1964 10441.6997 6889.7900 101.5715 -81563.0941 856.2331 0.0000 0.0000 24242.0106 -37166.5929 308.0706 -61408.6035 -36991.1930 308.7387 -481.3427 -445.9389 351802.4213 4.8758 3.2266 LDB: ============= START OF LOAD BALANCING ============== 106458 LDB: ============== END OF LOAD BALANCING =============== 106458 LDB: =============== DONE WITH MIGRATION ================ 106458 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106458 LDB: Largest compute 139 load 0.044270 is 13.4% of average load 0.330340 LDB: Average compute 0.012425 is 3.8% of average load 0.330340 LDB: TIME 106458 LOAD: AVG 0.33034 MAX 0.351893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106458 LOAD: AVG 0.33034 MAX 0.351893 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106458 LOAD: AVG 0.33034 MAX 0.348316 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106458 LDB: =============== DONE WITH MIGRATION ================ 106458 Info: useSync: 1 useProxySync: 0 PRESSURE: 49663500 -70.1985 61.2561 -295.759 61.2561 352.953 -32.0938 -295.759 -32.0938 415.478 GPRESSURE: 49663500 103.306 46.4903 -220.23 -84.4953 447.743 -6.04804 -292.148 -12.9344 244.845 PRESSAVG: 49663500 32.4118 43.0514 -37.2202 43.0514 -24.6864 6.15954 -37.2202 6.15954 1.73872 GPRESSAVG: 49663500 31.5128 42.2533 -38.3718 45.0382 -26.0331 6.07307 -37.4114 2.88131 1.31464 TIMING: 49663500 CPU: 106458, 0.00977255/step Wall: 106458, 0.00977254/step, 0.913461 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49663500 1870.4000 10368.7384 6880.1231 87.2149 -81210.6418 681.8705 0.0000 0.0000 24241.7175 -37080.5774 308.0669 -61322.2949 -36910.9830 309.8710 232.7444 265.2979 350199.1876 3.1547 2.2648 PRESSURE: 49664000 606.743 -369.232 265.333 -369.232 -66.403 40.0708 265.333 40.0708 542.392 GPRESSURE: 49664000 534.974 -258.399 228.575 -337.81 85.3389 -6.40803 179.474 91.8107 555.735 PRESSAVG: 49664000 4.13318 -1.53914 1.38457 -1.53914 15.9249 39.0376 1.38457 39.0376 -46.9642 GPRESSAVG: 49664000 4.41527 -1.84234 2.36172 -1.96485 14.9545 39.0779 1.62801 40.2282 -47.3205 TIMING: 49664000 CPU: 106462, 0.00963645/step Wall: 106462, 0.00963645/step, 0.899402 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49664000 1914.8652 10382.6266 6827.4291 81.4978 -81651.4901 859.4558 0.0000 0.0000 24280.1865 -37305.4291 308.5558 -61585.6156 -37121.2291 309.4586 360.9105 392.0158 351685.6206 -8.9687 -9.3169 PRESSURE: 49664500 460.388 57.7226 492.74 57.7226 498.715 157.733 492.74 157.733 -147.558 GPRESSURE: 49664500 321.399 309.565 483.627 -5.6139 625.021 113.021 235.72 99.1379 -6.96335 PRESSAVG: 49664500 -20.7323 18.9539 19.7706 18.9539 86.8134 -9.60712 19.7706 -9.60712 -43.702 GPRESSAVG: 49664500 -21.1645 19.3842 19.4328 19.7672 86.8861 -9.01257 18.6156 -10.2259 -45.0055 TIMING: 49664500 CPU: 106467, 0.00965454/step Wall: 106467, 0.00965454/step, 0.899749 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49664500 1855.2108 10431.3442 6863.5201 77.8316 -81463.1995 759.3360 0.0000 0.0000 24187.6149 -37288.3418 307.3794 -61475.9567 -37107.0118 309.0096 270.5151 313.1521 349568.4206 7.4597 6.9054 LDB: ============= START OF LOAD BALANCING ============== 106473 LDB: ============== END OF LOAD BALANCING =============== 106473 LDB: =============== DONE WITH MIGRATION ================ 106473 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106474 LDB: Largest compute 2528 load 0.042380 is 12.9% of average load 0.328762 LDB: Average compute 0.012413 is 3.8% of average load 0.328762 LDB: TIME 106474 LOAD: AVG 0.328762 MAX 0.356211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106474 LOAD: AVG 0.328762 MAX 0.356211 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106474 LOAD: AVG 0.328762 MAX 0.347893 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106474 LDB: =============== DONE WITH MIGRATION ================ 106474 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 -349.816 -280.797 -129.67 -280.797 220.836 323.578 -129.67 323.578 95.6062 GPRESSURE: 49665000 -303.142 -224.724 -273.078 -118.306 340.488 200.161 -31.4167 274.483 5.64201 PRESSAVG: 49665000 5.43921 -5.33822 -21.4767 -5.33822 -24.769 17.0786 -21.4767 17.0786 -19.4435 GPRESSAVG: 49665000 7.16676 -8.07564 -20.979 -3.25552 -22.98 18.2202 -22.6198 16.3871 -20.1172 TIMING: 49665000 CPU: 106472, 0.00969325/step Wall: 106472, 0.00969326/step, 0.902011 hours remaining, 3958.523438 MB of memory 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 1923.6521 10424.0739 6890.4139 88.6891 -81677.7039 657.1841 0.0000 0.0000 24502.7792 -37190.9115 311.3845 -61693.6908 -37009.2772 309.2186 -11.1248 14.3291 350330.7253 -12.9245 -11.9768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49665000 PRESSURE: 49665500 -288.089 -22.9325 57.356 -22.9325 -367.793 134.696 57.356 134.696 -528.351 GPRESSURE: 49665500 -220.556 -167.474 76.7845 -114.675 -326.909 -15.1873 -3.81485 124.273 -556.969 PRESSAVG: 49665500 -41.5432 -54.2858 -27.141 -54.2858 33.2752 5.20968 -27.141 5.20968 -20.1876 GPRESSAVG: 49665500 -42.197 -53.0808 -27.4004 -54.1327 31.6364 4.40821 -26.9472 6.10007 -20.729 TIMING: 49665500 CPU: 106477, 0.00974416/step Wall: 106477, 0.00974416/step, 0.905395 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49665500 1889.7364 10463.5308 6886.4131 86.2051 -81627.2468 632.3390 0.0000 0.0000 24289.6532 -37379.3692 308.6761 -61669.0224 -37204.4442 309.0521 -394.7443 -368.1446 349758.5463 -9.4852 -10.4299 PRESSURE: 49666000 -108.601 -307.507 208.488 -307.507 -278.199 256.065 208.488 256.065 284.025 GPRESSURE: 49666000 -85.7513 -243.401 397.597 -345.796 -184.045 298.1 263.539 175.457 249.358 PRESSAVG: 49666000 31.3028 -46.4126 -38.0476 -46.4126 -73.9098 5.9238 -38.0476 5.9238 15.0591 GPRESSAVG: 49666000 32.608 -46.0452 -37.2067 -47.2037 -75.8116 5.00475 -37.2358 7.73955 14.2391 TIMING: 49666000 CPU: 106482, 0.00973325/step Wall: 106482, 0.00973325/step, 0.903029 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49666000 1874.2123 10486.6886 6915.2528 84.2222 -81179.4685 568.7322 0.0000 0.0000 24442.7519 -36807.6086 310.6217 -61250.3605 -36630.7831 310.4044 -34.2582 -6.8129 351616.2799 -9.1826 -9.6548 PRESSURE: 49666500 181.077 -567.899 -30.5185 -567.899 40.4426 -360.12 -30.5185 -360.12 89.968 GPRESSURE: 49666500 186.374 -303.469 -15.6007 -639.435 166.528 -457.377 82.199 -260.342 -31.2311 PRESSAVG: 49666500 37.8913 -43.2555 11.674 -43.2555 -29.9459 -5.67941 11.674 -5.67941 -5.368 GPRESSAVG: 49666500 38.2775 -43.5616 11.7406 -43.7983 -31.5835 -4.3753 12.8663 -6.80641 -5.93404 TIMING: 49666500 CPU: 106487, 0.00974212/step Wall: 106487, 0.00974211/step, 0.902499 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49666500 1902.9950 10398.7393 6948.7316 76.0652 -81835.4580 1011.0423 0.0000 0.0000 24627.3919 -36870.4927 312.9681 -61497.8846 -36691.6270 311.7991 103.8292 107.2238 350530.7151 0.8591 0.2533 LDB: ============= START OF LOAD BALANCING ============== 106489 LDB: ============== END OF LOAD BALANCING =============== 106489 LDB: =============== DONE WITH MIGRATION ================ 106489 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106489 LDB: Largest compute 2528 load 0.043672 is 13.3% of average load 0.329404 LDB: Average compute 0.012429 is 3.8% of average load 0.329404 LDB: TIME 106489 LOAD: AVG 0.329404 MAX 0.372544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106489 LOAD: AVG 0.329404 MAX 0.372544 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106489 LOAD: AVG 0.329404 MAX 0.348539 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106489 LDB: =============== DONE WITH MIGRATION ================ 106489 Info: useSync: 1 useProxySync: 0 PRESSURE: 49667000 -162.34 -148.086 107.387 -148.086 -620.525 79.9459 107.387 79.9459 42.9786 GPRESSURE: 49667000 -188.288 17.2267 88.5211 -88.8054 -496.372 96.6479 188.786 91.0647 2.278 PRESSAVG: 49667000 18.0138 -18.5035 14.1928 -18.5035 -33.921 -2.06099 14.1928 -2.06099 12.865 GPRESSAVG: 49667000 17.0555 -17.8879 14.4692 -18.0491 -34.6201 -0.492006 13.8848 -1.81562 14.3763 TIMING: 49667000 CPU: 106492, 0.00967496/step Wall: 106492, 0.00967496/step, 0.894934 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49667000 1934.4554 10462.4005 6931.9741 99.9586 -81520.5487 721.0297 0.0000 0.0000 24595.6165 -36775.1137 312.5643 -61370.7303 -36597.3547 311.4027 -246.6286 -227.4604 351099.7210 -1.0141 -1.0628 PRESSURE: 49667500 -67.7715 258.908 220.219 258.908 254.885 75.7414 220.219 75.7414 77.1426 GPRESSURE: 49667500 46.2863 200.132 124.972 219.622 238.722 33.9443 155.285 107.194 61.127 PRESSAVG: 49667500 -15.7793 -9.39529 25.0128 -9.39529 37.8534 -7.84474 25.0128 -7.84474 20.0406 GPRESSAVG: 49667500 -15.8415 -11.9565 25.8364 -10.0081 37.5564 -10.0155 24.1354 -7.02325 21.9698 TIMING: 49667500 CPU: 106496, 0.00970246/step Wall: 106496, 0.00970246/step, 0.89613 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49667500 1864.2097 10533.6844 6881.4991 100.8133 -81443.6509 654.5504 0.0000 0.0000 24294.1907 -37114.7033 308.7337 -61408.8940 -36932.6032 310.8892 88.0855 115.3785 350381.6252 14.0382 14.5615 PRESSURE: 49668000 -175.465 40.1094 -202.736 40.1094 3.58794 -1.11853 -202.736 -1.11853 543.811 GPRESSURE: 49668000 -181.586 78.6596 -227.883 -15.2059 12.5472 -0.646877 -319.886 -15.5792 599.463 PRESSAVG: 49668000 9.16903 28.7319 32.3683 28.7319 -41.1145 21.1674 32.3683 21.1674 21.1383 GPRESSAVG: 49668000 11.3871 31.1341 30.9124 29.6562 -40.4972 22.5981 32.2453 20.1692 19.6802 TIMING: 49668000 CPU: 106501, 0.00969835/step Wall: 106501, 0.00969835/step, 0.894403 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49668000 1867.5580 10380.5383 6976.7495 88.7922 -81621.5728 766.9331 0.0000 0.0000 24553.4708 -36987.5309 312.0287 -61541.0017 -36799.2541 309.2322 123.9781 143.4747 349779.5619 -3.6024 -3.1433 LDB: ============= START OF LOAD BALANCING ============== 106504 LDB: ============== END OF LOAD BALANCING =============== 106504 LDB: =============== DONE WITH MIGRATION ================ 106504 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106505 LDB: Largest compute 78 load 0.045515 is 13.8% of average load 0.330586 LDB: Average compute 0.012459 is 3.8% of average load 0.330586 LDB: TIME 106505 LOAD: AVG 0.330586 MAX 0.370661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106505 LOAD: AVG 0.330586 MAX 0.370661 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106505 LOAD: AVG 0.330586 MAX 0.34938 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106505 LDB: =============== DONE WITH MIGRATION ================ 106505 Info: useSync: 1 useProxySync: 0 PRESSURE: 49668500 189.204 -140.828 9.30665 -140.828 -129.932 -243.721 9.30665 -243.721 -539.356 GPRESSURE: 49668500 30.3163 -106.674 -65.6929 -188.859 -46.9963 -236.022 165.494 -309.171 -366.514 PRESSAVG: 49668500 42.7793 5.165 -61.696 5.165 -15.9541 -69.1597 -61.696 -69.1597 -14.2236 GPRESSAVG: 49668500 42.8026 3.77312 -62.1472 6.63444 -14.6815 -69.2114 -59.3974 -68.001 -13.9044 TIMING: 49668500 CPU: 106506, 0.00976264/step Wall: 106506, 0.00976264/step, 0.898976 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49668500 1917.5755 10409.8680 6967.6406 93.2653 -81117.7084 477.4790 0.0000 0.0000 24440.3186 -36811.5614 310.5907 -61251.8800 -36639.1768 310.3312 -160.0279 -127.7315 349748.2255 4.2005 4.7389 PRESSURE: 49669000 -189.746 -297.982 -176.122 -297.982 175.466 -42.0298 -176.122 -42.0298 -262.309 GPRESSURE: 49669000 -167.248 -93.9414 -285.827 -221.917 256.613 3.56175 -249.42 -23.4603 -275.336 PRESSAVG: 49669000 64.0915 -4.93304 -3.13879 -4.93304 -42.1997 -14.4066 -3.13879 -14.4066 7.07558 GPRESSAVG: 49669000 64.5401 -1.79667 -2.12576 -4.79199 -40.3424 -14.0866 -4.72451 -14.3772 6.69287 TIMING: 49669000 CPU: 106511, 0.00966658/step Wall: 106511, 0.00966658/step, 0.888788 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49669000 1928.8297 10463.0169 6895.5429 77.5356 -81104.7120 507.6788 0.0000 0.0000 24406.6220 -36825.4860 310.1625 -61232.1080 -36654.3972 311.3451 -92.1963 -61.9902 350361.4502 9.6558 10.2969 PRESSURE: 49669500 591.665 -127.682 53.8973 -127.682 714.006 -22.5654 53.8973 -22.5654 -262.281 GPRESSURE: 49669500 561.692 -230.979 -75.6354 -136.091 758.187 -35.8998 -54.4037 92.601 -187.671 PRESSAVG: 49669500 15.0251 13.7414 -65.4761 13.7414 -7.63499 -13.6251 -65.4761 -13.6251 14.7931 GPRESSAVG: 49669500 14.0241 11.4754 -65.2212 14.3375 -10.3435 -14.8323 -64.8111 -14.9153 16.4308 TIMING: 49669500 CPU: 106516, 0.00976864/step Wall: 106516, 0.00976864/step, 0.896815 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49669500 1871.1483 10399.1330 6879.6658 91.7827 -81219.5155 654.5104 0.0000 0.0000 24332.5371 -36990.7381 309.2210 -61323.2752 -36806.9110 310.2664 347.7967 377.4027 350107.2521 7.3944 6.7038 LDB: ============= START OF LOAD BALANCING ============== 106520 LDB: ============== END OF LOAD BALANCING =============== 106520 LDB: =============== DONE WITH MIGRATION ================ 106520 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106520 LDB: Largest compute 2527 load 0.045046 is 13.6% of average load 0.331920 LDB: Average compute 0.012460 is 3.8% of average load 0.331920 LDB: TIME 106520 LOAD: AVG 0.33192 MAX 0.366891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106520 LOAD: AVG 0.33192 MAX 0.366891 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106520 LOAD: AVG 0.33192 MAX 0.351614 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106520 LDB: =============== DONE WITH MIGRATION ================ 106520 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 -393.335 10.009 -45.6926 10.009 -328.19 198.519 -45.6926 198.519 237.879 GPRESSURE: 49670000 -399.392 33.0275 -139.727 161.938 -341.484 159.359 76.1538 164.87 221.83 PRESSAVG: 49670000 -6.87426 38.7618 -53.6973 38.7618 -82.0532 -26.9946 -53.6973 -26.9946 11.4777 GPRESSAVG: 49670000 -8.14255 39.7483 -54.7949 37.6911 -81.3057 -27.0848 -52.2281 -28.4634 11.5163 TIMING: 49670000 CPU: 106521, 0.0098277/step Wall: 106521, 0.0098277/step, 0.900872 hours remaining, 3958.523438 MB of memory 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 1903.7051 10502.9414 6886.9285 98.2467 -81138.2942 304.5232 0.0000 0.0000 24459.5030 -36982.4463 310.8345 -61441.9493 -36809.6271 309.8664 -161.2154 -173.0155 350778.3825 -25.8166 -25.9773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49670000 PRESSURE: 49670500 -23.6756 -378.582 7.59007 -378.582 -46.8125 125.562 7.59007 125.562 89.1421 GPRESSURE: 49670500 169.528 -318.256 -65.5355 -452.495 -96.0858 102.218 -147.891 196.347 0.0476969 PRESSAVG: 49670500 11.576 -33.0421 7.30418 -33.0421 -5.70214 48.3771 7.30418 48.3771 -0.264981 GPRESSAVG: 49670500 12.6904 -33.4985 8.14443 -31.8362 -6.96702 48.2296 6.5112 50.4728 -0.28322 TIMING: 49670500 CPU: 106526, 0.00974965/step Wall: 106526, 0.00974965/step, 0.892363 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49670500 1889.3848 10467.3855 6880.1585 91.7061 -81267.6882 719.5941 0.0000 0.0000 24305.5392 -36913.9200 308.8780 -61219.4592 -36742.5695 310.3909 6.2180 24.4968 351149.0683 1.8696 1.8134 PRESSURE: 49671000 517.033 31.6865 -154.508 31.6865 654.087 70.5833 -154.508 70.5833 5.55444 GPRESSURE: 49671000 411.464 72.1345 -251.268 23.9924 729.203 165.667 -187.77 238.246 68.1416 PRESSAVG: 49671000 11.2337 13.3169 34.867 13.3169 0.49083 7.26096 34.867 7.26096 12.3906 GPRESSAVG: 49671000 11.1 13.2673 32.4898 14.3915 0.390749 8.30141 34.0413 8.56817 11.6568 TIMING: 49671000 CPU: 106531, 0.00975004/step Wall: 106531, 0.00975004/step, 0.891045 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49671000 1875.6958 10453.2105 6926.2467 97.8015 -81472.8587 848.8947 0.0000 0.0000 24287.4646 -36983.5449 308.6483 -61271.0095 -36800.1498 310.4696 392.2248 402.9361 350632.9265 8.0384 7.7158 LDB: ============= START OF LOAD BALANCING ============== 106536 LDB: ============== END OF LOAD BALANCING =============== 106536 LDB: =============== DONE WITH MIGRATION ================ 106536 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106536 LDB: Largest compute 2527 load 0.044254 is 13.4% of average load 0.330373 LDB: Average compute 0.012384 is 3.7% of average load 0.330373 LDB: TIME 106536 LOAD: AVG 0.330373 MAX 0.35412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106536 LOAD: AVG 0.330373 MAX 0.35412 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106536 LOAD: AVG 0.330373 MAX 0.349527 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106536 LDB: =============== DONE WITH MIGRATION ================ 106536 Info: useSync: 1 useProxySync: 0 PRESSURE: 49671500 187.395 136.987 -3.75716 136.987 476.171 -67.8395 -3.75716 -67.8395 -167.322 GPRESSURE: 49671500 -15.2225 193.009 129.817 5.17217 555.96 -270.235 -19.7396 -45.2232 23.1154 PRESSAVG: 49671500 50.5084 -38.7318 18.8955 -38.7318 22.9892 61.9735 18.8955 61.9735 8.71416 GPRESSAVG: 49671500 51.0292 -37.2474 18.9511 -38.5401 22.8998 60.8836 18.1958 58.544 9.36296 TIMING: 49671500 CPU: 106535, 0.00980856/step Wall: 106535, 0.00980857/step, 0.895032 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49671500 1907.0283 10465.2167 6907.6156 87.3478 -81475.1517 832.5502 0.0000 0.0000 24457.9877 -36817.4055 310.8153 -61275.3932 -36631.1377 309.4715 165.4147 187.9510 350519.9980 27.4039 27.7640 PRESSURE: 49672000 374.975 -39.2072 -198.359 -39.2072 921.818 124.075 -198.359 124.075 373.358 GPRESSURE: 49672000 437.244 33.6009 -47.5978 -111.663 1018.79 196.729 -145.481 105.994 276.347 PRESSAVG: 49672000 -25.0835 7.46777 17.4608 7.46777 -12.3536 18.1689 17.4608 18.1689 -3.45203 GPRESSAVG: 49672000 -23.3594 8.41103 17.1868 7.94888 -12.3767 17.6546 15.9627 16.8557 -4.35493 TIMING: 49672000 CPU: 106540, 0.009764/step Wall: 106540, 0.009764/step, 0.889609 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49672000 1859.0526 10301.2175 6855.7051 88.7241 -81104.3064 762.8428 0.0000 0.0000 24526.4520 -36710.3123 311.6853 -61236.7643 -36523.8117 310.7762 556.7171 577.4613 351158.7393 -13.6297 -13.3637 PRESSURE: 49672500 -203.533 226.403 87.6136 226.403 107.423 180.315 87.6136 180.315 367.316 GPRESSURE: 49672500 -95.3812 144.613 93.1461 162.364 139.035 136.582 4.50199 -50.1296 340.294 PRESSAVG: 49672500 5.54882 -25.1581 17.2062 -25.1581 51.3515 5.20953 17.2062 5.20953 -0.90041 GPRESSAVG: 49672500 3.29816 -24.8443 16.6183 -26.3703 50.3761 4.89196 16.4796 5.2977 0.290759 TIMING: 49672500 CPU: 106545, 0.00976161/step Wall: 106545, 0.00976161/step, 0.888035 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49672500 1914.7674 10477.9660 6835.1138 89.4008 -81143.0587 709.6559 0.0000 0.0000 24393.4719 -36722.6830 309.9954 -61116.1549 -36545.6588 311.2504 90.4018 127.9827 352345.5630 18.6666 17.9884 LDB: ============= START OF LOAD BALANCING ============== 106551 LDB: ============== END OF LOAD BALANCING =============== 106551 LDB: =============== DONE WITH MIGRATION ================ 106551 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106552 LDB: Largest compute 2514 load 0.044138 is 13.4% of average load 0.329461 LDB: Average compute 0.012459 is 3.8% of average load 0.329461 LDB: TIME 106552 LOAD: AVG 0.329461 MAX 0.355819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106552 LOAD: AVG 0.329461 MAX 0.355819 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106552 LOAD: AVG 0.329461 MAX 0.348924 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106552 LDB: =============== DONE WITH MIGRATION ================ 106552 Info: useSync: 1 useProxySync: 0 PRESSURE: 49673000 239.003 -189.133 -0.0431458 -189.133 489.286 109.919 -0.0431458 109.919 -143.529 GPRESSURE: 49673000 188.784 -297.694 -163.727 67.1772 514.245 138.098 73.5508 199.25 -25.7649 PRESSAVG: 49673000 -38.9142 3.90223 26.0093 3.90223 -0.275575 -11.5998 26.0093 -11.5998 7.06579 GPRESSAVG: 49673000 -40.5418 2.53015 24.0982 3.29069 -0.278664 -11.556 29.3321 -14.0287 8.33805 TIMING: 49673000 CPU: 106550, 0.00970088/step Wall: 106550, 0.00970088/step, 0.881163 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49673000 1872.9643 10433.7704 6931.6831 94.7735 -81378.7198 673.0107 0.0000 0.0000 24391.3222 -36981.1956 309.9681 -61372.5178 -36808.9424 310.7613 194.9197 225.7544 350084.9482 -10.7080 -10.8275 PRESSURE: 49673500 10.783 -150.758 348.143 -150.758 -189.621 -59.2203 348.143 -59.2203 232.949 GPRESSURE: 49673500 82.727 -239.975 451.704 -229.484 -88.4419 -113.594 485.468 168.373 186.518 PRESSAVG: 49673500 51.5364 -40.1761 35.6292 -40.1761 -41.2721 -25.3336 35.6292 -25.3336 17.3492 GPRESSAVG: 49673500 53.7461 -40.9958 35.674 -39.9839 -40.6412 -24.9053 35.7571 -24.8216 18.0702 TIMING: 49673500 CPU: 106555, 0.00974424/step Wall: 106555, 0.00974424/step, 0.883748 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49673500 1908.6354 10416.6805 6933.5154 87.4514 -81354.1240 605.7959 0.0000 0.0000 24351.1185 -37050.9269 309.4572 -61402.0454 -36867.2787 309.8046 18.0370 60.2678 351488.4453 9.2045 10.3917 PRESSURE: 49674000 322.351 -149.955 270.846 -149.955 321.259 -654.841 270.846 -654.841 33.8534 GPRESSURE: 49674000 239.731 114.962 121.802 -148.391 349.745 -606.652 314.607 -465.66 133.528 PRESSAVG: 49674000 -9.18216 69.8105 -32.1435 69.8105 11.7416 -4.80564 -32.1435 -4.80564 -19.6335 GPRESSAVG: 49674000 -8.29519 70.7454 -31.1377 68.9687 13.4663 -4.27931 -34.689 -3.79645 -19.6267 TIMING: 49674000 CPU: 106560, 0.00976483/step Wall: 106560, 0.00976483/step, 0.884259 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49674000 1890.2475 10422.8805 6926.4679 90.3263 -81681.1846 796.4163 0.0000 0.0000 24552.8281 -37002.0180 312.0205 -61554.8461 -36821.1011 309.9843 225.8212 241.0015 350929.2427 -5.6914 -4.8185 PRESSURE: 49674500 -875.597 -101.521 229.501 -101.521 -14.9463 5.45495 229.501 5.45495 -236.579 GPRESSURE: 49674500 -738.404 35.55 227.482 -180.927 1.21127 -48.2561 193.189 86.8283 -351.625 PRESSAVG: 49674500 34.7286 15.8524 20.498 15.8524 -52.1085 26.9127 20.498 26.9127 20.5628 GPRESSAVG: 49674500 33.6929 14.5157 19.7057 15.8404 -52.8196 25.7145 19.6246 26.5733 20.1962 TIMING: 49674500 CPU: 106565, 0.0097686/step Wall: 106565, 0.0097686/step, 0.883244 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49674500 1904.6975 10515.9429 6900.7973 77.0784 -81093.4238 389.0614 0.0000 0.0000 24339.2260 -36966.6204 309.3061 -61305.8464 -36783.4170 310.7775 -375.7076 -362.9393 350573.1748 1.0610 0.3565 LDB: ============= START OF LOAD BALANCING ============== 106567 LDB: ============== END OF LOAD BALANCING =============== 106567 LDB: =============== DONE WITH MIGRATION ================ 106567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106567 LDB: Largest compute 2527 load 0.044993 is 13.6% of average load 0.329959 LDB: Average compute 0.012457 is 3.8% of average load 0.329959 LDB: TIME 106567 LOAD: AVG 0.329959 MAX 0.354434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106567 LOAD: AVG 0.329959 MAX 0.354434 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106567 LOAD: AVG 0.329959 MAX 0.349288 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106567 LDB: =============== DONE WITH MIGRATION ================ 106567 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 140.085 16.7252 99.6222 16.7252 -53.6334 -395.987 99.6222 -395.987 203.543 GPRESSURE: 49675000 143.364 -139.386 128.348 121.942 129.804 -367.912 105.044 -276.041 136.432 PRESSAVG: 49675000 33.8862 19.0984 -19.6564 19.0984 -32.0534 -46.2647 -19.6564 -46.2647 -20.1368 GPRESSAVG: 49675000 34.8008 18.7973 -20.6725 19.8485 -30.388 -46.1435 -19.3976 -46.5282 -19.8252 TIMING: 49675000 CPU: 106570, 0.00983405/step Wall: 106570, 0.00983405/step, 0.887796 hours remaining, 3958.523438 MB of memory 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 1886.1821 10512.6854 6937.2783 95.9896 -81515.2964 605.0774 0.0000 0.0000 24454.5466 -37023.5371 310.7716 -61478.0837 -36840.1907 311.4155 96.6650 136.5333 349914.0349 -6.1013 -5.1375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49675000 PRESSURE: 49675500 3.43197 7.67326 -116.418 7.67326 399.594 -286.794 -116.418 -286.794 405.721 GPRESSURE: 49675500 73.5056 83.645 -150.282 -120.6 545.045 -293.341 129.985 -270.846 281.816 PRESSAVG: 49675500 -24.3111 -3.34866 -50.5322 -3.34866 53.404 58.4514 -50.5322 58.4514 -12.4131 GPRESSAVG: 49675500 -24.324 -2.39332 -48.6899 -3.84496 54.4655 58.4996 -50.7153 58.0576 -12.6431 TIMING: 49675500 CPU: 106575, 0.00983935/step Wall: 106575, 0.00983935/step, 0.886908 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49675500 1877.2217 10614.6569 6843.1708 82.3542 -81666.4848 653.0036 0.0000 0.0000 24272.5176 -37323.5600 308.4583 -61596.0776 -37148.6629 309.5351 269.5823 300.1222 349515.0691 5.5599 5.8328 PRESSURE: 49676000 301.081 -235.682 65.0241 -235.682 -98.034 -80.818 65.0241 -80.818 -183.439 GPRESSURE: 49676000 228.265 -101.309 -64.9126 -311.11 -37.497 281.28 -3.50643 -187.465 -58.1058 PRESSAVG: 49676000 -7.51056 -20.2522 11.3317 -20.2522 -51.8267 44.7753 11.3317 44.7753 6.14501 GPRESSAVG: 49676000 -8.62397 -22.4393 9.8133 -19.0178 -53.5865 45.2591 12.6292 44.1377 6.38971 TIMING: 49676000 CPU: 106579, 0.00976302/step Wall: 106579, 0.00976302/step, 0.878671 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49676000 1863.7756 10397.7636 6808.5494 96.9515 -81396.2621 778.5982 0.0000 0.0000 24359.0363 -37091.5875 309.5578 -61450.6238 -36910.8801 309.3936 6.5363 44.2206 350253.2675 -17.7307 -18.6069 LDB: ============= START OF LOAD BALANCING ============== 106583 LDB: ============== END OF LOAD BALANCING =============== 106583 LDB: =============== DONE WITH MIGRATION ================ 106583 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106583 LDB: Largest compute 2522 load 0.041657 is 12.6% of average load 0.330752 LDB: Average compute 0.012500 is 3.8% of average load 0.330752 LDB: TIME 106583 LOAD: AVG 0.330752 MAX 0.357828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106583 LOAD: AVG 0.330752 MAX 0.357828 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106583 LOAD: AVG 0.330752 MAX 0.350197 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106583 LDB: =============== DONE WITH MIGRATION ================ 106583 Info: useSync: 1 useProxySync: 0 PRESSURE: 49676500 -398.081 -255.656 -237.664 -255.656 112.604 40.1279 -237.664 40.1279 -581.177 GPRESSURE: 49676500 -383.073 -113.492 -194.061 -151.073 58.5956 178.33 -138.289 -128.799 -468.646 PRESSAVG: 49676500 12.9323 25.583 9.71584 25.583 9.09849 -0.90525 9.71584 -0.90525 14.0175 GPRESSAVG: 49676500 12.4754 26.6298 11.1224 24.0046 9.60896 -2.56015 7.535 -1.16236 15.273 TIMING: 49676500 CPU: 106584, 0.00978875/step Wall: 106584, 0.00978875/step, 0.879628 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49676500 1952.3825 10472.5434 6931.3091 93.7946 -81332.7240 499.7960 0.0000 0.0000 24390.7673 -36992.1311 309.9610 -61382.8984 -36816.5113 310.8789 -288.8845 -264.3744 349805.8325 12.0161 12.4525 PRESSURE: 49677000 -444.949 130.972 30.1898 130.972 -66.4438 -260.774 30.1898 -260.774 202.04 GPRESSURE: 49677000 -486.775 4.13331 69.7932 161.859 31.719 -299.465 -58.7468 -395.87 108.836 PRESSAVG: 49677000 31.8241 26.2944 -61.3634 26.2944 -11.5961 13.373 -61.3634 13.373 16.6386 GPRESSAVG: 49677000 31.9633 23.5199 -61.0158 28.0234 -8.79937 13.6742 -61.9873 11.9976 16.3948 TIMING: 49677000 CPU: 106589, 0.00976502/step Wall: 106589, 0.00976502/step, 0.876139 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49677000 1914.2815 10471.6738 6855.8410 91.5685 -81667.6280 690.8104 0.0000 0.0000 24465.8816 -37177.5712 310.9156 -61643.4528 -36992.1929 310.0558 -103.1178 -115.4064 350019.1384 12.2889 13.1862 PRESSURE: 49677500 -180.426 -54.9615 -182.533 -54.9615 -188.373 245.793 -182.533 245.793 -610.482 GPRESSURE: 49677500 -209.745 -92.0313 -84.5775 -280.589 0.130185 293.322 -9.27985 134.363 -676.151 PRESSAVG: 49677500 -8.19239 -31.2583 -3.12182 -31.2583 -32.4097 -38.9528 -3.12182 -38.9528 0.754793 GPRESSAVG: 49677500 -7.60627 -30.9143 -2.01717 -29.3059 -32.843 -39.2695 -3.67561 -39.1037 -0.217912 TIMING: 49677500 CPU: 106594, 0.00972101/step Wall: 106594, 0.00972101/step, 0.87084 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49677500 1958.8677 10421.8400 6903.5657 72.2455 -81420.4475 467.5546 0.0000 0.0000 24353.8898 -37242.4842 309.4924 -61596.3741 -37063.8817 309.2508 -326.4270 -295.2553 349095.0101 -13.2824 -13.5557 LDB: ============= START OF LOAD BALANCING ============== 106598 LDB: ============== END OF LOAD BALANCING =============== 106598 LDB: =============== DONE WITH MIGRATION ================ 106598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106599 LDB: Largest compute 2527 load 0.047606 is 14.4% of average load 0.330787 LDB: Average compute 0.012525 is 3.8% of average load 0.330787 LDB: TIME 106599 LOAD: AVG 0.330787 MAX 0.349017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106599 LOAD: AVG 0.330787 MAX 0.349017 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106599 LOAD: AVG 0.330787 MAX 0.349017 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106599 LDB: =============== DONE WITH MIGRATION ================ 106599 Info: useSync: 1 useProxySync: 0 PRESSURE: 49678000 -47.5459 -75.5296 -195.607 -75.5296 -171.955 -338.401 -195.607 -338.401 -398.532 GPRESSURE: 49678000 1.55326 -53.5098 -145.339 -217.126 -86.0003 -327.083 -204.941 -122.17 -467.905 PRESSAVG: 49678000 -53.6055 2.91828 -1.01843 2.91828 78.0915 37.8639 -1.01843 37.8639 42.3482 GPRESSAVG: 49678000 -53.4109 2.85691 -3.57639 4.49571 78.9367 38.8079 -0.769584 37.6117 42.1454 TIMING: 49678000 CPU: 106599, 0.00974734/step Wall: 106599, 0.00974734/step, 0.871845 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49678000 1943.2613 10230.4771 6877.9724 93.1251 -81326.5122 481.3007 0.0000 0.0000 24211.9836 -37488.3920 307.6890 -61700.3756 -37308.3813 309.2087 -206.0110 -184.1175 350055.8602 22.2781 22.5571 PRESSURE: 49678500 -424.976 -102.783 91.6982 -102.783 257.932 -89.6259 91.6982 -89.6259 -703.437 GPRESSURE: 49678500 -428.117 -110.154 8.6106 -101.586 194.57 -38.2399 7.5017 -96.6788 -649.832 PRESSAVG: 49678500 8.18553 34.6814 32.268 34.6814 59.3188 -51.4993 32.268 -51.4993 28.4808 GPRESSAVG: 49678500 7.40518 36.5818 33.3464 36.4822 58.0263 -49.8413 33.5183 -52.8176 28.482 TIMING: 49678500 CPU: 106604, 0.00980762/step Wall: 106604, 0.00980762/step, 0.875875 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49678500 1941.5096 10445.9178 6884.2376 81.1413 -81548.6068 694.9174 0.0000 0.0000 24253.8074 -37247.0757 308.2205 -61500.8831 -37070.9556 309.1539 -290.1603 -294.4597 350304.8403 31.9950 31.3045 PRESSURE: 49679000 -286.167 -287.411 -179.65 -287.411 -274.311 367.593 -179.65 367.593 340.889 GPRESSURE: 49679000 -330.945 -290.452 -72.7124 -337.31 -238.646 209.881 -306.264 200.035 384.398 PRESSAVG: 49679000 -37.4687 20.5888 -29.7083 20.5888 46.6364 -5.53503 -29.7083 -5.53503 -14.2562 GPRESSAVG: 49679000 -40.2101 21.1676 -29.7454 18.1794 47.3112 -5.84739 -30.5043 -4.22995 -15.4709 TIMING: 49679000 CPU: 106609, 0.00977071/step Wall: 106609, 0.00977071/step, 0.871221 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49679000 1888.6999 10335.5060 6831.6232 101.0739 -81704.8862 763.9848 0.0000 0.0000 24319.1831 -37464.8153 309.0513 -61783.9985 -37282.7736 308.8093 -73.1965 -61.7311 351178.1316 -1.6962 -2.7899 LDB: ============= START OF LOAD BALANCING ============== 106614 LDB: ============== END OF LOAD BALANCING =============== 106614 LDB: =============== DONE WITH MIGRATION ================ 106614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106614 LDB: Largest compute 2527 load 0.045496 is 13.8% of average load 0.330552 LDB: Average compute 0.012471 is 3.8% of average load 0.330552 LDB: TIME 106614 LOAD: AVG 0.330552 MAX 0.359905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106614 LOAD: AVG 0.330552 MAX 0.359905 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106614 LOAD: AVG 0.330552 MAX 0.348784 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106614 LDB: =============== DONE WITH MIGRATION ================ 106614 Info: useSync: 1 useProxySync: 0 PRESSURE: 49679500 8.7908 -130.822 403.481 -130.822 -78.8088 32.1945 403.481 32.1945 -196.336 GPRESSURE: 49679500 -55.2619 -254.433 318.275 -63.3075 51.0501 91.9153 255.46 129.474 -234.716 PRESSAVG: 49679500 39.7183 -7.57692 -11.1837 -7.57692 -23.7218 5.15094 -11.1837 5.15094 -2.93199 GPRESSAVG: 49679500 39.7423 -7.08055 -14.0987 -5.43614 -23.8837 6.72553 -10.274 2.23492 -2.83346 TIMING: 49679500 CPU: 106614, 0.00978229/step Wall: 106614, 0.00978228/step, 0.870895 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49679500 1892.9201 10338.3383 6896.9348 88.8447 -81719.9719 857.7444 0.0000 0.0000 24342.8726 -37302.3170 309.3524 -61645.1896 -37120.2614 308.7572 -88.7847 -79.6425 350922.4147 4.3548 4.3417 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 -236.983 -231.023 -18.8649 -231.023 -352.938 23.0941 -18.8649 23.0941 298.383 GPRESSURE: 49680000 -194.03 -192.278 37.7697 -326.049 -304.053 18.6433 -164.468 66.6325 260.178 PRESSAVG: 49680000 76.9735 -25.3498 9.19501 -25.3498 -56.5592 -7.51078 9.19501 -7.51078 4.32701 GPRESSAVG: 49680000 76.8247 -25.4302 8.48954 -24.5269 -56.4645 -6.4297 9.13305 -5.6853 3.38397 TIMING: 49680000 CPU: 106618, 0.0097257/step Wall: 106618, 0.00972571/step, 0.864507 hours remaining, 3958.523438 MB of memory 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 1930.8565 10419.4574 6912.5135 96.7387 -81335.6878 522.7342 0.0000 0.0000 24492.1460 -36961.2416 311.2494 -61453.3876 -36784.3168 309.5394 -97.1794 -79.3017 351108.1516 8.2471 7.9147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49680000 PRESSURE: 49680500 -186.572 178.703 -822.144 178.703 369.013 144.009 -822.144 144.009 -67.095 GPRESSURE: 49680500 -161.606 159.107 -715.725 132.958 468.718 149.515 -697.048 -26.7043 -26.7814 PRESSAVG: 49680500 73.6739 13.7205 8.88927 13.7205 -39.7817 -46.345 8.88927 -46.345 -3.48561 GPRESSAVG: 49680500 74.9781 14.8911 11.0071 14.0883 -39.9511 -45.5441 6.05281 -47.4004 -5.04799 TIMING: 49680500 CPU: 106623, 0.00969585/step Wall: 106623, 0.00969585/step, 0.860507 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49680500 1917.3615 10486.5888 6885.7447 85.9415 -81374.6391 588.1687 0.0000 0.0000 24592.4572 -36818.3767 312.5241 -61410.8340 -36632.5830 310.6098 38.4487 93.4438 349461.3485 10.1355 9.9930 LDB: ============= START OF LOAD BALANCING ============== 106629 LDB: ============== END OF LOAD BALANCING =============== 106629 LDB: =============== DONE WITH MIGRATION ================ 106629 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106630 LDB: Largest compute 2527 load 0.042141 is 12.8% of average load 0.329458 LDB: Average compute 0.012395 is 3.8% of average load 0.329458 LDB: TIME 106630 LOAD: AVG 0.329458 MAX 0.35385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106630 LOAD: AVG 0.329458 MAX 0.35385 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106630 LOAD: AVG 0.329458 MAX 0.348625 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106630 LDB: =============== DONE WITH MIGRATION ================ 106630 Info: useSync: 1 useProxySync: 0 PRESSURE: 49681000 84.7702 260.81 84.4708 260.81 98.2175 -276.56 84.4708 -276.56 31.5154 GPRESSURE: 49681000 75.7547 196.557 108.455 406.761 114.439 -284.081 -111.102 -275.837 87.5904 PRESSAVG: 49681000 -9.00538 -9.96312 -36.4308 -9.96312 -20.9932 -31.472 -36.4308 -31.472 22.056 GPRESSAVG: 49681000 -9.538 -10.2061 -36.168 -10.3198 -20.0148 -30.8621 -35.5271 -31.3211 20.7713 TIMING: 49681000 CPU: 106628, 0.00968788/step Wall: 106628, 0.00968788/step, 0.858454 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49681000 1826.7719 10439.3542 6879.5891 91.4900 -81196.6730 592.8153 0.0000 0.0000 24346.6924 -37019.9602 309.4009 -61366.6525 -36841.4835 311.1607 71.5010 92.5946 352280.4484 -2.6475 -2.9271 PRESSURE: 49681500 13.5845 419.26 -110.401 419.26 -600.112 89.1204 -110.401 89.1204 -103 GPRESSURE: 49681500 26.1286 197.235 -38.7003 395.336 -589.133 19.5152 -196.494 141.197 -13.4633 PRESSAVG: 49681500 -5.46192 4.81887 -43.283 4.81887 18.4014 19.8617 -43.283 19.8617 2.01648 GPRESSAVG: 49681500 -4.3585 5.36937 -42.1592 4.30331 18.9141 16.0918 -42.1146 19.7602 1.815 TIMING: 49681500 CPU: 106633, 0.00966394/step Wall: 106633, 0.00966394/step, 0.85499 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49681500 1966.1577 10438.5748 6864.6987 86.5380 -81624.5369 775.0587 0.0000 0.0000 24370.8769 -37122.6321 309.7083 -61493.5090 -36943.0676 310.3493 -229.8425 -192.1561 350410.9162 4.9853 5.4569 PRESSURE: 49682000 -312.318 -272.704 -491.399 -272.704 -176.353 22.1938 -491.399 22.1938 408.688 GPRESSURE: 49682000 -345.766 -83.3123 -562.817 -371.182 -112.525 -12.58 -306.619 114.856 421.823 PRESSAVG: 49682000 -33.6982 25.3952 -70.1047 25.3952 -4.67186 -10.5551 -70.1047 -10.5551 -25.3904 GPRESSAVG: 49682000 -32.504 27.5922 -70.348 24.4264 -3.72909 -9.85026 -70.4294 -11.4622 -26.4144 TIMING: 49682000 CPU: 106638, 0.0097929/step Wall: 106638, 0.0097929/step, 0.86504 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49682000 1913.5761 10387.5090 6914.0677 87.5579 -81579.3693 659.7835 0.0000 0.0000 24437.6439 -37179.2312 310.5568 -61616.8752 -37005.9071 309.6854 -26.6608 -12.1559 350447.3269 -21.2535 -20.8825 PRESSURE: 49682500 420.986 -779.582 -125.722 -779.582 19.679 -166.192 -125.722 -166.192 -357.508 GPRESSURE: 49682500 414.207 -512.904 19.2063 -708.892 33.1944 -91.9907 -222.176 -73.006 -276.976 PRESSAVG: 49682500 10.6375 -0.88021 -20.3025 -0.88021 -2.51758 50.2133 -20.3025 50.2133 -1.99516 GPRESSAVG: 49682500 10.7971 -2.06019 -19.5016 -1.16089 -2.55188 49.7137 -21.2874 51.5718 -0.523469 TIMING: 49682500 CPU: 106643, 0.00981925/step Wall: 106643, 0.00981925/step, 0.866003 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49682500 1866.5558 10385.4681 6883.0935 81.5229 -81528.4612 636.7125 0.0000 0.0000 24494.0934 -37181.0150 311.2741 -61675.1084 -36996.1154 309.2986 27.7190 56.8086 351287.7004 2.0416 2.5739 LDB: ============= START OF LOAD BALANCING ============== 106645 LDB: ============== END OF LOAD BALANCING =============== 106645 LDB: =============== DONE WITH MIGRATION ================ 106645 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106645 LDB: Largest compute 2527 load 0.042760 is 13.0% of average load 0.328599 LDB: Average compute 0.012432 is 3.8% of average load 0.328599 LDB: TIME 106645 LOAD: AVG 0.328599 MAX 0.357271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106645 LOAD: AVG 0.328599 MAX 0.357271 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106645 LOAD: AVG 0.328599 MAX 0.348138 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106645 LDB: =============== DONE WITH MIGRATION ================ 106645 Info: useSync: 1 useProxySync: 0 PRESSURE: 49683000 178.146 -178.044 -404.426 -178.044 315.901 91.664 -404.426 91.664 -440.064 GPRESSURE: 49683000 180.57 0.511296 -370.809 -291.31 293.103 219.228 -195.514 -28.318 -352.588 PRESSAVG: 49683000 6.08831 -16.0819 -78.6587 -16.0819 -49.6688 49.2418 -78.6587 49.2418 41.8694 GPRESSAVG: 49683000 4.61398 -16.0869 -78.6425 -15.538 -49.2681 49.0606 -79.1715 49.5061 42.9345 TIMING: 49683000 CPU: 106648, 0.0097236/step Wall: 106648, 0.0097236/step, 0.856217 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49683000 1893.3684 10422.0198 6887.4302 95.3189 -81277.0672 461.2295 0.0000 0.0000 24461.4868 -37056.2137 310.8598 -61517.7005 -36879.2101 309.6793 17.9943 40.3618 350051.6488 -0.5703 -0.5732 PRESSURE: 49683500 -389.526 78.3786 89.0953 78.3786 -170.304 -66.9664 89.0953 -66.9664 169.817 GPRESSURE: 49683500 -326.637 -3.45139 162.514 109.303 -204.352 21.1379 187.164 -103.773 174.016 PRESSAVG: 49683500 -0.943781 -29.4408 4.96365 -29.4408 21.4175 16.3398 4.96365 16.3398 -9.42805 GPRESSAVG: 49683500 0.883027 -28.737 4.52471 -30.0921 19.1789 15.1261 6.35311 15.0428 -9.91894 TIMING: 49683500 CPU: 106652, 0.00971634/step Wall: 106652, 0.00971634/step, 0.854228 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49683500 1915.5870 10446.4452 6885.7762 92.4739 -81511.4367 627.9636 0.0000 0.0000 24558.1558 -36985.0350 312.0882 -61543.1908 -36807.8620 310.2238 -130.0044 -118.9909 349676.2575 3.6819 3.3810 PRESSURE: 49684000 131.335 8.73405 261.054 8.73405 -685.253 -312.116 261.054 -312.116 106.948 GPRESSURE: 49684000 61.0234 162.35 151.223 -152.907 -482.788 -319.257 183.916 -194.876 54.6948 PRESSAVG: 49684000 25.0234 -46.4618 -3.37346 -46.4618 -7.751 -11.3577 -3.37346 -11.3577 -6.38494 GPRESSAVG: 49684000 23.9888 -44.7499 -4.84905 -43.945 -6.15523 -11.8952 -4.27525 -13.3494 -4.87099 TIMING: 49684000 CPU: 106657, 0.00965439/step Wall: 106657, 0.00965439/step, 0.847441 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49684000 1934.0041 10413.9773 6909.0696 98.3528 -81661.4537 624.5192 0.0000 0.0000 24623.3013 -37058.2294 312.9161 -61681.5307 -36880.5638 310.4427 -148.9898 -122.3566 348445.7075 3.6292 4.3209 LDB: ============= START OF LOAD BALANCING ============== 106660 LDB: ============== END OF LOAD BALANCING =============== 106660 LDB: =============== DONE WITH MIGRATION ================ 106660 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106661 LDB: Largest compute 2527 load 0.045729 is 13.9% of average load 0.329868 LDB: Average compute 0.012468 is 3.8% of average load 0.329868 LDB: TIME 106661 LOAD: AVG 0.329868 MAX 0.356028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106661 LOAD: AVG 0.329868 MAX 0.356028 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106661 LOAD: AVG 0.329868 MAX 0.34863 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106661 LDB: =============== DONE WITH MIGRATION ================ 106661 Info: useSync: 1 useProxySync: 0 PRESSURE: 49684500 -99.1355 -236.14 423.713 -236.14 108.977 242.871 423.713 242.871 206.339 GPRESSURE: 49684500 -37.7127 -216.645 438.362 -102.599 93.6824 256.066 165.93 134.379 180.45 PRESSAVG: 49684500 17.5993 19.8049 -62.0416 19.8049 -27.117 42.1637 -62.0416 42.1637 -9.84803 GPRESSAVG: 49684500 16.8494 17.4254 -59.8085 20.3989 -26.7114 41.2228 -60.5358 42.6597 -9.79933 TIMING: 49684500 CPU: 106662, 0.00974525/step Wall: 106662, 0.00974525/step, 0.854063 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49684500 1921.9961 10335.6795 6886.7429 92.4589 -81658.2886 792.1779 0.0000 0.0000 24227.5035 -37401.7297 307.8863 -61629.2332 -37224.8104 309.4311 72.0601 78.8065 349764.6343 -6.4552 -6.5538 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 -305.832 287.541 -181.785 287.541 -121.196 246.406 -181.785 246.406 460.094 GPRESSURE: 49685000 -300.115 249.893 -100.526 103.213 -77.0266 204.695 -177.95 48.5664 464.136 PRESSAVG: 49685000 -42.0294 -0.0792391 -58.5985 -0.0792391 12.5093 -5.5429 -58.5985 -5.5429 -21.246 GPRESSAVG: 49685000 -43.193 1.53121 -59.1054 -0.887193 11.9323 -5.02856 -56.4246 -5.73676 -22.2762 TIMING: 49685000 CPU: 106667, 0.00972841/step Wall: 106667, 0.00972841/step, 0.851236 hours remaining, 3958.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49685000 1872.5055 10496.2351 6793.7499 78.4651 -81352.1525 517.1287 0.0000 0.0000 24220.3165 -37373.7517 307.7949 -61594.0682 -37200.8905 309.2142 11.0223 28.9982 349759.1510 -16.9220 -17.8456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49685000 PRESSURE: 49685500 -213.095 10.4115 122.14 10.4115 149.877 303.236 122.14 303.236 273.305 GPRESSURE: 49685500 -92.386 100.854 12.1849 -3.21076 101.601 339.32 170.421 220.33 221.841 PRESSAVG: 49685500 -8.36346 13.4113 -75.4449 13.4113 62.4027 -24.4201 -75.4449 -24.4201 -12.4736 GPRESSAVG: 49685500 -9.7799 12.7668 -76.6209 14.0385 60.2432 -26.1 -76.3584 -24.5989 -11.4707 TIMING: 49685500 CPU: 106672, 0.00967879/step Wall: 106672, 0.00967879/step, 0.845549 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49685500 1889.2086 10347.3906 6846.6141 101.8477 -81642.7283 611.1895 0.0000 0.0000 24475.6061 -37370.8717 311.0392 -61846.4777 -37205.7626 309.7708 70.0291 77.0188 348472.2875 13.8552 12.9975 LDB: ============= START OF LOAD BALANCING ============== 106676 LDB: ============== END OF LOAD BALANCING =============== 106676 LDB: =============== DONE WITH MIGRATION ================ 106676 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106676 LDB: Largest compute 2527 load 0.044055 is 13.3% of average load 0.331604 LDB: Average compute 0.012500 is 3.8% of average load 0.331604 LDB: TIME 106676 LOAD: AVG 0.331604 MAX 0.358239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106676 LOAD: AVG 0.331604 MAX 0.358239 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106676 LOAD: AVG 0.331604 MAX 0.350286 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106676 LDB: =============== DONE WITH MIGRATION ================ 106676 Info: useSync: 1 useProxySync: 0 PRESSURE: 49686000 17.3448 1.82214 -2.71561 1.82214 -277.332 316.004 -2.71561 316.004 -191.47 GPRESSURE: 49686000 -6.98376 -28.4511 7.01937 19.0645 -211.278 221.865 111.329 239.734 -167.278 PRESSAVG: 49686000 -29.634 11.6107 -6.35377 11.6107 7.2279 -39.8291 -6.35377 -39.8291 34.8138 GPRESSAVG: 49686000 -28.9273 11.6831 -4.49253 11.7905 8.33718 -39.7763 -7.35925 -39.4443 34.9476 TIMING: 49686000 CPU: 106677, 0.00974098/step Wall: 106677, 0.00974098/step, 0.84963 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49686000 1914.4851 10470.7885 6835.3725 106.0080 -81688.7703 656.9009 0.0000 0.0000 24260.4443 -37444.7711 308.3049 -61705.2153 -37260.0593 309.0057 -150.4857 -128.5131 348260.1023 4.1359 4.7858 PRESSURE: 49686500 -51.5574 77.2977 -323.58 77.2977 129.22 252.439 -323.58 252.439 -121.123 GPRESSURE: 49686500 39.9847 55.2451 -306.673 115.68 29.6306 324.316 -176.602 179.904 -82.0289 PRESSAVG: 49686500 43.2183 -7.51341 -22.8124 -7.51341 -54.3803 41.4 -22.8124 41.4 6.9579 GPRESSAVG: 49686500 42.7648 -8.05368 -22.3784 -7.77526 -53.057 43.5079 -22.2583 40.3212 5.49248 TIMING: 49686500 CPU: 106682, 0.00976051/step Wall: 106682, 0.00976051/step, 0.849978 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49686500 1857.3795 10458.9884 6853.6499 81.6110 -81484.7197 627.8366 0.0000 0.0000 24473.3892 -37131.8651 311.0110 -61605.2543 -36948.4025 309.0345 -14.4868 -4.1379 350287.7923 -1.4014 -1.5999 PRESSURE: 49687000 18.1464 -370.435 91.0964 -370.435 161.58 86.6343 91.0964 86.6343 -163.409 GPRESSURE: 49687000 -4.34461 -346.478 -60.2809 -164.048 186.689 186.126 101.131 285.639 -163.113 PRESSAVG: 49687000 -23.9739 -14.5687 -106.076 -14.5687 7.92551 -49.6183 -106.076 -49.6183 28.0096 GPRESSAVG: 49687000 -24.8815 -15.8687 -105.466 -11.7305 7.54209 -50.4067 -107.155 -48.6384 27.2138 TIMING: 49687000 CPU: 106687, 0.00970776/step Wall: 106687, 0.00970776/step, 0.844036 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49687000 1868.3620 10474.9787 6857.7510 97.2646 -81338.1812 623.4302 0.0000 0.0000 24271.3529 -37145.0417 308.4435 -61416.3946 -36967.5628 309.6226 5.4391 6.4104 350399.9524 3.9871 3.2914 LDB: ============= START OF LOAD BALANCING ============== 106692 LDB: ============== END OF LOAD BALANCING =============== 106692 LDB: =============== DONE WITH MIGRATION ================ 106692 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106692 LDB: Largest compute 2527 load 0.046913 is 14.2% of average load 0.330478 LDB: Average compute 0.012466 is 3.8% of average load 0.330478 LDB: TIME 106692 LOAD: AVG 0.330478 MAX 0.350463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106692 LOAD: AVG 0.330478 MAX 0.350463 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106692 LOAD: AVG 0.330478 MAX 0.348092 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106692 LDB: =============== DONE WITH MIGRATION ================ 106692 Info: useSync: 1 useProxySync: 0 PRESSURE: 49687500 -121.501 -340.26 -155.572 -340.26 -108.175 246.981 -155.572 246.981 -130.507 GPRESSURE: 49687500 -156.72 -195.176 -99.5353 -238.781 -100.992 33.5133 -113.441 260.798 -32.7943 PRESSAVG: 49687500 -36.3576 -76.874 41.205 -76.874 -15.5266 -36.0117 41.205 -36.0117 -37.2978 GPRESSAVG: 49687500 -36.1894 -76.8092 41.3089 -80.0362 -14.1107 -35.4735 42.9246 -35.9872 -38.6458 TIMING: 49687500 CPU: 106691, 0.00972881/step Wall: 106691, 0.00972881/step, 0.844514 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49687500 1903.9250 10338.1781 6849.1981 89.6236 -81437.1220 654.8013 0.0000 0.0000 24438.9938 -37162.4022 310.5739 -61601.3960 -36981.1918 309.5965 -120.0606 -96.8354 350087.0793 -29.7273 -29.6486 PRESSURE: 49688000 -91.998 -41.7995 -35.3735 -41.7995 -120.633 -93.2884 -35.3735 -93.2884 150.599 GPRESSURE: 49688000 -44.0107 -151.404 16.2881 52.1875 -73.2911 -0.300213 -17.0126 -156.628 134.162 PRESSAVG: 49688000 -42.4966 27.3779 10.0024 27.3779 25.5418 38.3132 10.0024 38.3132 -10.4656 GPRESSAVG: 49688000 -41.2991 26.1529 9.22338 29.3249 25.3932 37.0267 10.9025 37.7795 -9.4773 TIMING: 49688000 CPU: 106696, 0.00970691/step Wall: 106696, 0.00970691/step, 0.841265 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49688000 1933.3674 10398.6066 6884.9481 93.2356 -81260.5396 484.5769 0.0000 0.0000 24295.5241 -37170.2809 308.7507 -61465.8050 -37009.1395 309.2764 -20.6773 5.6201 349929.5302 -9.1401 -8.4611 PRESSURE: 49688500 -10.3345 309.318 -502.745 309.318 -402.421 -49.0309 -502.745 -49.0309 -280.067 GPRESSURE: 49688500 43.6156 375.837 -344.976 314.323 -441.819 18.6346 -417.168 26.3987 -212.561 PRESSAVG: 49688500 45.944 -5.41195 -56.8368 -5.41195 -2.38106 -23.4353 -56.8368 -23.4353 -19.5643 GPRESSAVG: 49688500 45.6831 -4.95458 -56.2244 -6.57103 -2.80564 -22.7102 -56.5685 -23.3175 -19.9773 TIMING: 49688500 CPU: 106701, 0.00974992/step Wall: 106701, 0.00974992/step, 0.843639 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49688500 1925.2603 10461.5201 6838.4693 82.6674 -81639.0684 646.6752 0.0000 0.0000 24304.7111 -37379.7650 308.8674 -61684.4761 -37194.6952 309.1037 -230.9407 -203.5881 349762.5755 7.9996 7.6334 LDB: ============= START OF LOAD BALANCING ============== 106707 LDB: ============== END OF LOAD BALANCING =============== 106707 LDB: =============== DONE WITH MIGRATION ================ 106707 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106708 LDB: Largest compute 2527 load 0.045263 is 13.7% of average load 0.330907 LDB: Average compute 0.012504 is 3.8% of average load 0.330907 LDB: TIME 106708 LOAD: AVG 0.330907 MAX 0.363927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106708 LOAD: AVG 0.330907 MAX 0.363927 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106708 LOAD: AVG 0.330907 MAX 0.35058 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106708 LDB: =============== DONE WITH MIGRATION ================ 106708 Info: useSync: 1 useProxySync: 0 PRESSURE: 49689000 13.7046 -68.7536 79.6095 -68.7536 -157.749 -205.133 79.6095 -205.133 -57.0717 GPRESSURE: 49689000 10.9032 -125.004 -14.9854 -118.749 -193.415 -63.7412 235.161 -253.713 3.11746 PRESSAVG: 49689000 -29.5538 -50.4514 -66.9377 -50.4514 -40.7109 15.2519 -66.9377 15.2519 -22.5383 GPRESSAVG: 49689000 -29.2681 -52.4121 -67.7536 -49.1062 -40.1873 14.2484 -67.3084 15.1962 -22.4972 TIMING: 49689000 CPU: 106706, 0.00975483/step Wall: 106706, 0.00975483/step, 0.842709 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49689000 1967.9545 10417.7160 6877.2139 91.5126 -81433.3026 497.7488 0.0000 0.0000 24514.6890 -37066.4678 311.5359 -61581.1568 -36887.0128 309.3797 -67.0387 -59.7980 349101.3207 -30.9343 -30.6509 PRESSURE: 49689500 -435.849 -197.943 157.379 -197.943 -0.930749 -14.1061 157.379 -14.1061 -735.94 GPRESSURE: 49689500 -448.822 -270.365 171.195 -308.561 136.047 -142.858 74.106 75.6176 -855.465 PRESSAVG: 49689500 -16.4666 -4.94667 -68.4165 -4.94667 -50.9076 6.64355 -68.4165 6.64355 -6.21039 GPRESSAVG: 49689500 -17.5181 -5.68013 -67.347 -5.26951 -52.1959 5.84469 -69.8091 5.69161 -6.56521 TIMING: 49689500 CPU: 106711, 0.00972968/step Wall: 106711, 0.00972968/step, 0.839185 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49689500 1890.3543 10628.9453 6858.3611 95.5708 -81352.2824 477.0757 0.0000 0.0000 24424.2155 -36977.7597 310.3861 -61401.9753 -36801.7592 310.6376 -390.9065 -389.4133 350368.4893 -24.5282 -25.4264 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 -58.8018 -284.459 -87.3119 -284.459 -142.377 356.855 -87.3119 356.855 65.8277 GPRESSURE: 49690000 -23.355 -55.5799 177.987 -86.8134 -110.915 84.2953 202.596 324.723 123.805 PRESSAVG: 49690000 -45.3632 -8.30172 -47.4138 -8.30172 65.3506 28.8383 -47.4138 28.8383 -14.8398 GPRESSAVG: 49690000 -46.6186 -10.0328 -48.9799 -9.62797 65.5338 29.0588 -44.4196 26.6305 -16.2811 TIMING: 49690000 CPU: 106716, 0.00967971/step Wall: 106716, 0.00967971/step, 0.833531 hours remaining, 3958.523438 MB of memory 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 1889.2782 10455.4953 6875.7269 86.7689 -81670.6308 646.2631 0.0000 0.0000 24378.6126 -37338.4859 309.8066 -61717.0984 -37168.4258 310.3869 -45.1172 -3.4885 350167.5872 1.7159 0.8780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49690000 PRESSURE: 49690500 588.261 184.573 -194.247 184.573 214.974 -41.3271 -194.247 -41.3271 -241.448 GPRESSURE: 49690500 580.071 141.864 -268.043 175.838 277.517 -149.329 -235.538 21.3952 -252.135 PRESSAVG: 49690500 5.62427 -9.62529 -38.3312 -9.62529 -19.4603 96.5289 -38.3312 96.5289 -10.0939 GPRESSAVG: 49690500 6.21193 -10.4702 -36.4733 -8.82167 -19.8872 96.6168 -40.8694 98.0379 -10.2267 TIMING: 49690500 CPU: 106721, 0.00972103/step Wall: 106721, 0.00972103/step, 0.835739 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49690500 1915.3561 10493.7253 6853.3051 101.5191 -81448.6426 538.3837 0.0000 0.0000 24411.8783 -37134.4750 310.2293 -61546.3533 -36950.6001 309.7633 187.2626 201.8176 349486.7440 -7.9766 -7.9673 LDB: ============= START OF LOAD BALANCING ============== 106723 LDB: ============== END OF LOAD BALANCING =============== 106723 LDB: =============== DONE WITH MIGRATION ================ 106723 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106723 LDB: Largest compute 95 load 0.043553 is 13.2% of average load 0.329952 LDB: Average compute 0.012465 is 3.8% of average load 0.329952 LDB: TIME 106723 LOAD: AVG 0.329952 MAX 0.351932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106723 LOAD: AVG 0.329952 MAX 0.351932 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106723 LOAD: AVG 0.329952 MAX 0.348879 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106723 LDB: =============== DONE WITH MIGRATION ================ 106723 Info: useSync: 1 useProxySync: 0 PRESSURE: 49691000 21.2261 145.857 109.976 145.857 -492.206 -204.651 109.976 -204.651 595.494 GPRESSURE: 49691000 -174.543 132.718 59.5937 209.511 -333.765 -178.382 279.259 10.3377 675.413 PRESSAVG: 49691000 -31.9699 -2.5619 -62.672 -2.5619 -1.11172 52.145 -62.672 52.145 -11.4833 GPRESSAVG: 49691000 -31.4851 -2.07413 -63.2033 -2.68598 0.137092 53.439 -60.4965 52.3122 -10.6923 TIMING: 49691000 CPU: 106725, 0.00968099/step Wall: 106725, 0.00968099/step, 0.830952 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49691000 1924.4882 10428.5587 6831.6842 94.6882 -81402.0129 675.0853 0.0000 0.0000 24411.2089 -37036.2993 310.2208 -61447.5082 -36862.2375 310.4292 41.5046 55.7017 349891.5910 -14.8550 -14.0134 PRESSURE: 49691500 346.962 -317.591 218.565 -317.591 169.541 31.3315 218.565 31.3315 -504.092 GPRESSURE: 49691500 273.622 -292.629 120.87 -164.297 225.485 -57.7949 164.265 144.311 -419.074 PRESSAVG: 49691500 -15.6494 -13.7381 -85.0052 -13.7381 31.7983 -29.9335 -85.0052 -29.9335 -11.9515 GPRESSAVG: 49691500 -13.0625 -12.1263 -82.9854 -13.6104 31.3271 -31.4674 -87.4265 -29.2025 -12.2961 TIMING: 49691500 CPU: 106730, 0.00965687/step Wall: 106730, 0.00965687/step, 0.82754 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49691500 1956.6866 10466.9005 6855.9331 91.7379 -81619.5403 840.9106 0.0000 0.0000 24476.9828 -36930.3888 311.0567 -61407.3716 -36748.6945 310.1926 4.1369 26.6778 350415.5224 1.3991 1.9895 PRESSURE: 49692000 -425.923 128.615 60.5767 128.615 -37.1826 -0.325655 60.5767 -0.325655 -353.694 GPRESSURE: 49692000 -338.719 92.2236 188.312 101.722 11.1266 -125.501 -137.802 -26.257 -460.151 PRESSAVG: 49692000 -50.896 46.681 -7.28295 46.681 33.3401 27.8029 -7.28295 27.8029 2.10596 GPRESSAVG: 49692000 -51.5648 45.8972 -6.59795 45.7643 34.4345 26.5278 -5.99303 26.9852 2.16017 TIMING: 49692000 CPU: 106735, 0.00964284/step Wall: 106735, 0.00964284/step, 0.824998 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49692000 1899.9892 10488.0372 6797.0903 94.9610 -81205.3683 463.9902 0.0000 0.0000 24494.2604 -36967.0400 311.2762 -61461.3005 -36790.6739 311.0185 -272.2666 -262.5813 350750.3400 -5.1500 -4.9900 LDB: ============= START OF LOAD BALANCING ============== 106738 LDB: ============== END OF LOAD BALANCING =============== 106738 LDB: =============== DONE WITH MIGRATION ================ 106738 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106739 LDB: Largest compute 2514 load 0.043867 is 13.3% of average load 0.330470 LDB: Average compute 0.012448 is 3.8% of average load 0.330470 LDB: TIME 106739 LOAD: AVG 0.33047 MAX 0.363216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106739 LOAD: AVG 0.33047 MAX 0.363216 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106739 LOAD: AVG 0.33047 MAX 0.349826 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106739 LDB: =============== DONE WITH MIGRATION ================ 106739 Info: useSync: 1 useProxySync: 0 PRESSURE: 49692500 -237.95 -280.785 -111.209 -280.785 92.8757 -33.4584 -111.209 -33.4584 -142.581 GPRESSURE: 49692500 -217.083 -300.947 -49.4611 -210.125 47.5059 7.40057 -135.249 -38.199 -31.173 PRESSAVG: 49692500 -4.6717 54.9959 -43.7082 54.9959 6.22271 -5.05925 -43.7082 -5.05925 6.80152 GPRESSAVG: 49692500 -3.91998 52.9176 -45.4721 56.7038 4.12762 -4.14135 -43.5705 -5.56831 6.35205 TIMING: 49692500 CPU: 106740, 0.00972406/step Wall: 106740, 0.00972406/step, 0.830596 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49692500 1895.4668 10330.6685 6880.4712 84.3373 -81503.0868 668.8157 0.0000 0.0000 24218.5711 -37424.7563 307.7728 -61643.3273 -37243.1018 309.8895 -95.8850 -66.9168 349899.5090 2.7842 2.1866 PRESSURE: 49693000 -206.728 -169.627 41.2522 -169.627 66.4974 51.156 41.2522 51.156 128.918 GPRESSURE: 49693000 -128.158 -60.295 -57.0621 -156.081 122.585 274.624 114.772 -12.9767 71.072 PRESSAVG: 49693000 -1.63292 19.9754 -57.8375 19.9754 -9.46338 -13.4223 -57.8375 -13.4223 5.60938 GPRESSAVG: 49693000 -1.26672 21.4686 -57.6699 19.9694 -8.01165 -14.0286 -57.9652 -13.8248 3.35225 TIMING: 49693000 CPU: 106745, 0.00986127/step Wall: 106745, 0.00986127/step, 0.840947 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49693000 1907.5399 10488.5294 6796.2723 86.0688 -81152.3249 490.9064 0.0000 0.0000 24473.7403 -36909.2677 311.0155 -61383.0080 -36728.2304 309.9559 -3.7708 21.8333 350457.0320 -1.8290 -1.9754 PRESSURE: 49693500 135.491 17.1279 64.2627 17.1279 -11.8746 84.4313 64.2627 84.4313 -85.1578 GPRESSURE: 49693500 162.785 -88.8708 94.0044 144.302 -8.88571 92.0659 11.9861 162.249 -74.8676 PRESSAVG: 49693500 -88.0748 -10.8834 31.5574 -10.8834 67.9033 69.0034 31.5574 69.0034 21.9662 GPRESSAVG: 49693500 -88.3682 -11.5811 31.969 -10.2987 68.6135 70.5432 30.9796 69.2198 22.1375 TIMING: 49693500 CPU: 106750, 0.00970026/step Wall: 106750, 0.00970026/step, 0.825869 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49693500 1897.1244 10385.9334 6815.7470 89.6367 -81354.0314 591.5764 0.0000 0.0000 24541.4960 -37032.5175 311.8765 -61574.0135 -36866.1182 311.0222 12.8194 26.3438 349921.0806 0.5982 0.7943 LDB: ============= START OF LOAD BALANCING ============== 106754 LDB: ============== END OF LOAD BALANCING =============== 106754 LDB: =============== DONE WITH MIGRATION ================ 106754 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106754 LDB: Largest compute 95 load 0.043676 is 13.2% of average load 0.329994 LDB: Average compute 0.012451 is 3.8% of average load 0.329994 LDB: TIME 106754 LOAD: AVG 0.329994 MAX 0.360323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106754 LOAD: AVG 0.329994 MAX 0.360323 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106754 LOAD: AVG 0.329994 MAX 0.348514 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106754 LDB: =============== DONE WITH MIGRATION ================ 106754 Info: useSync: 1 useProxySync: 0 PRESSURE: 49694000 -193.598 93.2805 -226.676 93.2805 74.1615 -11.3114 -226.676 -11.3114 214.859 GPRESSURE: 49694000 -75.5032 31.6678 -201.632 91.3017 -103.369 61.8169 -158.497 -84.4162 251.604 PRESSAVG: 49694000 -83.8765 1.85225 9.53271 1.85225 36.051 2.77205 9.53271 2.77205 24.1393 GPRESSAVG: 49694000 -83.9265 0.262436 7.929 -0.247698 35.9792 2.02616 10.529 3.53167 26.2309 TIMING: 49694000 CPU: 106755, 0.00987004/step Wall: 106755, 0.00987004/step, 0.838953 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49694000 1911.6408 10388.3907 6833.0441 82.6056 -81594.9970 607.3729 0.0000 0.0000 24582.0986 -37189.8443 312.3925 -61771.9429 -37007.3532 310.5685 31.8074 24.2440 348768.0698 -7.8954 -7.2388 PRESSURE: 49694500 349.869 -206.905 -146.049 -206.905 791.715 -3.46763 -146.049 -3.46763 -157.262 GPRESSURE: 49694500 390.403 -209.566 38.5801 -112.372 684.087 -32.5306 -288.338 164.682 -37.9229 PRESSAVG: 49694500 -40.612 30.3098 -3.32383 30.3098 9.00719 33.5761 -3.32383 33.5761 21.5341 GPRESSAVG: 49694500 -41.1153 29.1605 -0.614229 32.4096 8.86539 34.3675 -2.48999 37.1437 19.5854 TIMING: 49694500 CPU: 106760, 0.00987592/step Wall: 106760, 0.00987592/step, 0.838081 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49694500 1919.6947 10335.6603 6841.2951 87.9337 -81388.8154 672.4565 0.0000 0.0000 24391.8109 -37139.9642 309.9743 -61531.7752 -36967.2562 310.2508 328.1070 345.5222 348568.6484 -3.3569 -4.2215 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 583.463 149.301 53.2508 149.301 426.817 -192.129 53.2508 -192.129 -386.144 GPRESSURE: 49695000 713.444 37.1305 -49.1876 215.953 323.402 -171.141 -125.941 -194.287 -400.615 PRESSAVG: 49695000 59.0962 51.1815 -9.33228 51.1815 -10.8943 41.6409 -9.33228 41.6409 -29.8371 GPRESSAVG: 49695000 57.9793 50.4955 -10.6371 50.5742 -8.49834 42.2141 -8.57516 41.5842 -30.5821 TIMING: 49695000 CPU: 106764, 0.00982305/step Wall: 106764, 0.00982305/step, 0.832231 hours remaining, 3958.523438 MB of memory 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 1952.6812 10428.8420 6866.7545 106.1194 -81418.0797 568.6590 0.0000 0.0000 24331.5718 -37163.4517 309.2088 -61495.0236 -36992.4050 310.8165 208.0452 212.0773 348637.2387 6.1216 6.2996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49695000 LDB: ============= START OF LOAD BALANCING ============== 106770 LDB: ============== END OF LOAD BALANCING =============== 106770 LDB: =============== DONE WITH MIGRATION ================ 106770 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106770 LDB: Largest compute 78 load 0.045733 is 13.8% of average load 0.330246 LDB: Average compute 0.012469 is 3.8% of average load 0.330246 LDB: TIME 106770 LOAD: AVG 0.330246 MAX 0.354611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106770 LOAD: AVG 0.330246 MAX 0.354611 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106770 LOAD: AVG 0.330246 MAX 0.349259 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106770 LDB: =============== DONE WITH MIGRATION ================ 106770 Info: useSync: 1 useProxySync: 0 PRESSURE: 49695500 -46.8259 1.11474 202.381 1.11474 428.391 183.969 202.381 183.969 -443.746 GPRESSURE: 49695500 43.0888 -2.63247 188.975 80.3589 406.292 208.846 217.661 142.729 -438.594 PRESSAVG: 49695500 -19.552 17.3275 22.9958 17.3275 0.980321 8.16909 22.9958 8.16909 12.2846 GPRESSAVG: 49695500 -19.8036 17.6256 24.3314 15.5158 0.0482081 8.51783 21.5213 6.70179 13.8479 TIMING: 49695500 CPU: 106769, 0.00980714/step Wall: 106769, 0.00980714/step, 0.82952 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49695500 1993.5557 10477.1488 6870.2108 78.9311 -81567.8100 659.8805 0.0000 0.0000 24310.3432 -37177.7398 308.9390 -61488.0830 -36997.9327 311.1732 -20.7270 3.5956 349645.1066 -2.0957 -1.9692 PRESSURE: 49696000 -564.354 -337.029 207.543 -337.029 243.193 -179.336 207.543 -179.336 -178.012 GPRESSURE: 49696000 -497.385 -124.059 125.266 -462.374 167.07 -145.005 198.638 -232.058 -115.075 PRESSAVG: 49696000 -60.2297 -53.1693 -16.4136 -53.1693 21.9178 -38.7475 -16.4136 -38.7475 10.6124 GPRESSAVG: 49696000 -59.5219 -55.8308 -16.1153 -52.8685 21.4923 -39.0305 -14.6252 -40.7382 10.0569 TIMING: 49696000 CPU: 106774, 0.00979173/step Wall: 106774, 0.00979173/step, 0.826857 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49696000 1886.3967 10437.2605 6793.3342 88.2477 -81582.4990 558.7420 0.0000 0.0000 24503.9967 -37314.5214 311.4000 -61818.5180 -37144.2205 309.6027 -166.3910 -148.4635 348928.8419 -9.2332 -9.3243 PRESSURE: 49696500 -90.2238 -65.1767 -234.845 -65.1767 -166.825 101.934 -234.845 101.934 332.004 GPRESSURE: 49696500 82.2723 -138.416 -227.437 -52.4461 -211.932 18.4044 -187.668 223.74 264.001 PRESSAVG: 49696500 -74.5698 1.19808 -5.81965 1.19808 56.4544 33.8344 -5.81965 33.8344 18.6926 GPRESSAVG: 49696500 -74.703 1.19859 -6.09557 -1.28666 56.7517 33.4789 -6.15604 34.468 18.8764 TIMING: 49696500 CPU: 106779, 0.00975431/step Wall: 106779, 0.00975431/step, 0.822342 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49696500 1919.0318 10687.7216 6855.4166 93.2412 -81672.3581 642.5213 0.0000 0.0000 24375.9087 -37098.5168 309.7722 -61474.4256 -36923.4183 309.9250 24.9852 44.7802 349681.3802 0.1924 0.3084 LDB: ============= START OF LOAD BALANCING ============== 106785 LDB: ============== END OF LOAD BALANCING =============== 106785 LDB: =============== DONE WITH MIGRATION ================ 106785 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106786 LDB: Largest compute 95 load 0.047352 is 14.3% of average load 0.331890 LDB: Average compute 0.012480 is 3.8% of average load 0.331890 LDB: TIME 106786 LOAD: AVG 0.33189 MAX 0.362686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106786 LOAD: AVG 0.33189 MAX 0.362686 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106786 LOAD: AVG 0.33189 MAX 0.350725 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106786 LDB: =============== DONE WITH MIGRATION ================ 106786 Info: useSync: 1 useProxySync: 0 PRESSURE: 49697000 -874.675 71.8822 126.646 71.8822 -494.65 -76.3955 126.646 -76.3955 -421.085 GPRESSURE: 49697000 -807.474 338.775 209.789 89.3736 -510.541 -89.1426 149.713 22.2618 -394.048 PRESSAVG: 49697000 -96.0067 -5.33456 -54.6678 -5.33456 74.4163 -18.0014 -54.6678 -18.0014 -4.61478 GPRESSAVG: 49697000 -95.2883 -5.11991 -53.6706 -6.72067 74.2539 -20.3168 -55.5046 -18.1883 -6.6417 TIMING: 49697000 CPU: 106784, 0.00979552/step Wall: 106784, 0.00979552/step, 0.824456 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49697000 1944.5879 10440.9380 6849.9809 84.0531 -81811.3028 654.8265 0.0000 0.0000 24720.6038 -37116.3126 314.1527 -61836.9165 -36937.2343 311.1356 -596.8035 -570.6880 350430.6107 -8.7351 -9.2254 PRESSURE: 49697500 -347.656 -19.9491 -274.352 -19.9491 -733.859 77.8718 -274.352 77.8718 122.556 GPRESSURE: 49697500 -400.481 -86.9288 -171.523 -43.9571 -729.381 248.813 -342.899 -227.774 195.399 PRESSAVG: 49697500 -101.576 6.53818 -19.6459 6.53818 58.7233 -63.4573 -19.6459 -63.4573 -32.3406 GPRESSAVG: 49697500 -103.051 5.40286 -21.0454 5.18582 56.9054 -62.5652 -22.1185 -61.7354 -30.918 TIMING: 49697500 CPU: 106789, 0.00972554/step Wall: 106789, 0.00972554/step, 0.817216 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49697500 1946.7267 10441.0938 6826.1954 94.7890 -81556.2009 427.4236 0.0000 0.0000 24295.1245 -37524.8478 308.7456 -61819.9723 -37346.2031 309.8554 -319.6529 -311.4878 348964.9389 -25.0644 -25.6880 PRESSURE: 49698000 229.702 -140.671 -101.529 -140.671 -81.6991 -175.893 -101.529 -175.893 252.176 GPRESSURE: 49698000 190.708 -78.0472 -45.3921 -227.497 -51.4494 -234.515 -90.2046 -237.453 373.269 PRESSAVG: 49698000 -19.8333 5.36501 -22.6032 5.36501 49.3486 -16.5464 -22.6032 -16.5464 -5.45159 GPRESSAVG: 49698000 -18.7701 8.802 -23.1446 6.17181 48.6229 -16.5548 -22.3019 -15.534 -7.08444 TIMING: 49698000 CPU: 106794, 0.00974574/step Wall: 106794, 0.00974574/step, 0.817559 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49698000 1928.1370 10471.2338 6859.0812 90.7873 -81838.1092 800.1650 0.0000 0.0000 24275.5816 -37413.1234 308.4972 -61688.7050 -37235.4968 309.2698 133.3928 170.8425 348606.9160 8.0212 7.5895 PRESSURE: 49698500 -51.2019 87.9746 156.315 87.9746 -121.785 207.437 156.315 207.437 100.295 GPRESSURE: 49698500 -100.798 99.3331 211.277 168.909 -20.9562 369.868 134.844 74.3522 54.2753 PRESSAVG: 49698500 -75.7293 -44.2568 6.74312 -44.2568 30.232 -28.9553 6.74312 -28.9553 14.3897 GPRESSAVG: 49698500 -77.8929 -44.4609 6.1633 -40.8187 29.7246 -29.5696 6.84509 -29.4645 15.0297 TIMING: 49698500 CPU: 106799, 0.0097531/step Wall: 106799, 0.0097531/step, 0.816822 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49698500 1962.2345 10448.8454 6847.2440 91.8113 -81285.9455 567.5004 0.0000 0.0000 24166.9586 -37201.3514 307.1169 -61368.3099 -37027.6452 309.6201 -24.2306 -22.4929 350324.3662 -10.3692 -11.0462 LDB: ============= START OF LOAD BALANCING ============== 106801 LDB: ============== END OF LOAD BALANCING =============== 106801 LDB: =============== DONE WITH MIGRATION ================ 106801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106801 LDB: Largest compute 2514 load 0.043762 is 13.2% of average load 0.330791 LDB: Average compute 0.012459 is 3.8% of average load 0.330791 LDB: TIME 106801 LOAD: AVG 0.330791 MAX 0.351486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106801 LOAD: AVG 0.330791 MAX 0.351486 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106801 LOAD: AVG 0.330791 MAX 0.349554 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106801 LDB: =============== DONE WITH MIGRATION ================ 106801 Info: useSync: 1 useProxySync: 0 PRESSURE: 49699000 652.663 430.773 -200.807 430.773 108.696 -68.6109 -200.807 -68.6109 74.9242 GPRESSURE: 49699000 566.938 290.956 -162.185 394.072 212.89 21.7966 -23.3788 17.583 92.4567 PRESSAVG: 49699000 -92.6587 -28.3197 35.5114 -28.3197 96.6146 -18.5212 35.5114 -18.5212 9.28593 GPRESSAVG: 49699000 -94.7726 -28.6984 33.8455 -28.9552 98.4648 -18.6694 36.2496 -16.8706 9.41649 TIMING: 49699000 CPU: 106804, 0.00977907/step Wall: 106804, 0.00977907/step, 0.817639 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49699000 1928.1815 10325.2552 6872.4770 94.0356 -81768.5408 952.0803 0.0000 0.0000 24262.8154 -37333.6959 308.3350 -61596.5113 -37164.6670 308.8292 278.7611 290.7616 348358.1036 4.4139 4.3695 PRESSURE: 49699500 -382.573 144.67 67.9162 144.67 365.019 100.884 67.9162 100.884 -263.498 GPRESSURE: 49699500 -279.237 81.1178 84.6781 199.946 365.476 223.432 99.98 125.311 -263.9 PRESSAVG: 49699500 -81.9412 10.6349 9.80873 10.6349 97.9879 11.0155 9.80873 11.0155 10.1659 GPRESSAVG: 49699500 -82.5331 11.5705 9.48543 12.9315 97.6184 12.7234 8.97793 11.5959 11.2775 TIMING: 49699500 CPU: 106808, 0.00975355/step Wall: 106808, 0.00975355/step, 0.81415 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49699500 1856.5308 10478.9393 6934.4275 94.8698 -81475.7608 586.8472 0.0000 0.0000 24430.5320 -37093.6142 310.4664 -61524.1462 -36921.4006 309.4644 -93.6841 -59.2202 349493.6245 8.7375 8.7876 PRESSURE: 49700000 118.487 -78.6333 -27.9554 -78.6333 -44.4845 103.437 -27.9554 103.437 -264.254 GPRESSURE: 49700000 151.835 -75.6143 -69.2191 -6.80919 -127.609 184.987 -56.9343 306.15 -143.564 PRESSAVG: 49700000 -106.025 27.4839 38.7564 27.4839 68.868 55.8523 38.7564 55.8523 26.9434 GPRESSAVG: 49700000 -106.992 28.1179 40.2209 26.7405 70.3199 55.2434 37.5706 56.8902 26.7026 TIMING: 49700000 CPU: 106813, 0.0097477/step Wall: 106813, 0.0097477/step, 0.812308 hours remaining, 3958.523438 MB of memory 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 1901.8021 10515.0639 6892.7357 88.5685 -81479.9657 584.2696 0.0000 0.0000 24291.9887 -37205.5371 308.7058 -61497.5258 -37033.3594 310.2462 -63.4171 -39.7796 350117.3467 -3.4045 -3.3230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49700000 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 LDB: ============= START OF LOAD BALANCING ============== 106816 LDB: ============== END OF LOAD BALANCING =============== 106816 LDB: =============== DONE WITH MIGRATION ================ 106816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106817 LDB: Largest compute 95 load 0.042537 is 12.9% of average load 0.330711 LDB: Average compute 0.012448 is 3.8% of average load 0.330711 LDB: TIME 106817 LOAD: AVG 0.330711 MAX 0.352802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106817 LOAD: AVG 0.330711 MAX 0.352802 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106817 LOAD: AVG 0.330711 MAX 0.34911 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106817 LDB: =============== DONE WITH MIGRATION ================ 106817 Info: useSync: 1 useProxySync: 0 PRESSURE: 49700500 193.872 -474.712 -22.2312 -474.712 241.241 284.531 -22.2312 284.531 153.538 GPRESSURE: 49700500 216.181 -380.915 121.989 -452.89 155.052 320.949 237.144 100.828 291.533 PRESSAVG: 49700500 -4.41999 -42.3553 -21.8166 -42.3553 41.7033 47.2354 -21.8166 47.2354 -20.593 GPRESSAVG: 49700500 -6.07674 -41.1569 -21.4017 -39.807 42.4162 47.0144 -21.3937 46.271 -20.2159 TIMING: 49700500 CPU: 106818, 0.0097905/step Wall: 106818, 0.0097905/step, 0.814515 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49700500 1827.9128 10388.1572 6830.0870 90.1461 -81128.2905 507.0169 0.0000 0.0000 24334.1919 -37150.7787 309.2421 -61484.9706 -36968.9970 309.6916 196.2169 220.9218 349873.6702 5.5634 5.3745 PRESSURE: 49701000 203.904 -158.532 -78.5267 -158.532 381.759 176.58 -78.5267 176.58 367.543 GPRESSURE: 49701000 249.565 -88.3273 -39.8494 -0.217687 446.811 126.502 -7.06103 83.2376 365.423 PRESSAVG: 49701000 -70.4604 -92.7478 -16.2206 -92.7478 4.12552 -19.3108 -16.2206 -19.3108 15.9397 GPRESSAVG: 49701000 -71.4942 -91.5567 -14.104 -94.4191 5.28048 -21.0419 -16.3525 -18.7995 16.3345 TIMING: 49701000 CPU: 106823, 0.00975057/step Wall: 106823, 0.00975057/step, 0.809839 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49701000 1920.9980 10336.1340 6879.1897 98.0251 -81285.4281 610.6150 0.0000 0.0000 24431.9721 -37008.4942 310.4847 -61440.4663 -36826.9618 310.0041 317.7353 353.9331 350910.7212 -16.7984 -16.6264 PRESSURE: 49701500 -260.11 29.759 -46.6141 29.759 -225.815 -113.662 -46.6141 -113.662 43.3701 GPRESSURE: 49701500 -345.544 143.304 -19.9981 73.6843 -75.4267 -121.711 -244.255 -221.449 14.2295 PRESSAVG: 49701500 -34.0593 42.7218 -49.4297 42.7218 31.3982 16.6986 -49.4297 16.6986 -13.8501 GPRESSAVG: 49701500 -35.8098 42.7308 -50.0023 44.2615 32.1086 16.2146 -47.9235 18.2121 -14.5811 TIMING: 49701500 CPU: 106828, 0.00971167/step Wall: 106828, 0.00971167/step, 0.805259 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49701500 1942.5178 10413.6016 6831.6876 83.7725 -81069.7776 505.3950 0.0000 0.0000 24334.3297 -36958.4734 309.2438 -61292.8031 -36786.4147 310.8963 -147.5185 -135.5805 350582.0021 -5.5037 -6.0941 LDB: ============= START OF LOAD BALANCING ============== 106832 LDB: ============== END OF LOAD BALANCING =============== 106832 LDB: =============== DONE WITH MIGRATION ================ 106832 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106832 LDB: Largest compute 2515 load 0.049366 is 15.0% of average load 0.329668 LDB: Average compute 0.012435 is 3.8% of average load 0.329668 LDB: TIME 106832 LOAD: AVG 0.329668 MAX 0.35463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106832 LOAD: AVG 0.329668 MAX 0.35463 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106832 LOAD: AVG 0.329668 MAX 0.348858 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106832 LDB: =============== DONE WITH MIGRATION ================ 106832 Info: useSync: 1 useProxySync: 0 PRESSURE: 49702000 308.209 -254.154 -160.084 -254.154 -702.182 -118.756 -160.084 -118.756 100.626 GPRESSURE: 49702000 413.568 -162.092 -214.292 -66.9435 -685.828 -141.45 -10.9914 -134.889 54.6482 PRESSAVG: 49702000 -12.1091 6.87072 -79.1477 6.87072 -9.18568 -18.4298 -79.1477 -18.4298 6.20137 GPRESSAVG: 49702000 -14.2237 8.67056 -78.8885 7.19417 -10.2123 -17.5288 -80.47 -19.4739 5.88617 TIMING: 49702000 CPU: 106833, 0.00971935/step Wall: 106833, 0.00971935/step, 0.804546 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49702000 1919.9940 10479.3783 6770.2728 88.0070 -80956.0034 541.9675 0.0000 0.0000 24381.8021 -36774.5817 309.8471 -61156.3838 -36593.4865 310.3392 -97.7822 -72.5372 351135.1194 -5.0311 -6.1833 PRESSURE: 49702500 42.0787 -36.5184 -266.982 -36.5184 429.461 -372.219 -266.982 -372.219 277.577 GPRESSURE: 49702500 58.8399 -97.5346 -96.9578 54.4011 429.863 -506.439 -406.179 -208.068 332.669 PRESSAVG: 49702500 0.117966 53.9446 -10.3758 53.9446 -25.2168 12.2874 -10.3758 12.2874 -9.81845 GPRESSAVG: 49702500 0.797343 54.2917 -10.0097 52.0687 -26.57 10.9084 -10.8136 12.297 -9.34449 TIMING: 49702500 CPU: 106838, 0.00972886/step Wall: 106838, 0.00972886/step, 0.803982 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49702500 1921.4093 10378.2960 6887.1756 84.5295 -81290.9634 763.8901 0.0000 0.0000 24403.8443 -36851.8186 310.1272 -61255.6629 -36675.2131 311.1686 249.7056 273.7907 349490.5070 -11.6391 -11.7057 PRESSURE: 49703000 -51.1993 -6.95149 -196.08 -6.95149 -120.071 -121.194 -196.08 -121.194 -220.408 GPRESSURE: 49703000 -157.38 -110.172 -6.86452 16.5102 -94.0671 -38.6625 -189.812 -54.9877 -112.277 PRESSAVG: 49703000 -40.8794 55.9698 -2.42471 55.9698 39.5619 23.1644 -2.42471 23.1644 18.8396 GPRESSAVG: 49703000 -41.7305 55.9613 -0.726425 54.679 40.0891 24.5346 -0.545285 22.5716 19.5167 TIMING: 49703000 CPU: 106842, 0.00971729/step Wall: 106842, 0.00971729/step, 0.801677 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49703000 1933.0118 10615.4372 6833.3611 81.4304 -81237.7685 625.9900 0.0000 0.0000 24259.0843 -36889.4537 308.2876 -61148.5380 -36727.3956 311.0700 -130.5594 -121.2415 351724.6577 5.8407 5.9584 LDB: ============= START OF LOAD BALANCING ============== 106848 LDB: ============== END OF LOAD BALANCING =============== 106848 LDB: =============== DONE WITH MIGRATION ================ 106848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106848 LDB: Largest compute 2515 load 0.044889 is 13.6% of average load 0.330966 LDB: Average compute 0.012396 is 3.7% of average load 0.330966 LDB: TIME 106848 LOAD: AVG 0.330966 MAX 0.369281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106848 LOAD: AVG 0.330966 MAX 0.369281 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106848 LOAD: AVG 0.330966 MAX 0.350113 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106848 LDB: =============== DONE WITH MIGRATION ================ 106848 Info: useSync: 1 useProxySync: 0 PRESSURE: 49703500 241.471 77.4448 79.1887 77.4448 155.703 144.562 79.1887 144.562 548.279 GPRESSURE: 49703500 359.966 91.5847 115.741 -17.4121 161.027 112.626 76.0645 101.245 420.82 PRESSAVG: 49703500 -30.9353 -1.68532 59.0505 -1.68532 -19.1179 7.80784 59.0505 7.80784 8.2967 GPRESSAVG: 49703500 -31.528 -3.42787 59.1732 -0.0709198 -19.7342 9.42765 59.2075 9.36295 7.46003 TIMING: 49703500 CPU: 106847, 0.00974636/step Wall: 106847, 0.00974636/step, 0.802721 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49703500 1873.9506 10482.8764 6849.7101 85.1005 -81131.6085 628.0832 0.0000 0.0000 24391.2533 -36820.6344 309.9672 -61211.8877 -36638.4862 310.7733 315.1513 313.9375 350547.4236 -13.9188 -14.6007 PRESSURE: 49704000 -362.591 -5.88167 80.0112 -5.88167 -391.251 323.995 80.0112 323.995 -135.273 GPRESSURE: 49704000 -255.311 -59.008 161.41 51.9085 -350.934 360.51 72.3044 170.039 -142.734 PRESSAVG: 49704000 -3.97573 42.2206 -9.46937 42.2206 31.4089 16.4716 -9.46937 16.4716 6.68643 GPRESSAVG: 49704000 -3.75195 41.1754 -10.47 43.9794 31.0081 16.5276 -8.15194 14.8571 5.29034 TIMING: 49704000 CPU: 106852, 0.00971137/step Wall: 106852, 0.00971137/step, 0.79849 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49704000 1917.7644 10462.7376 6887.5074 86.9823 -81373.0986 728.1148 0.0000 0.0000 24502.6288 -36787.3632 311.3826 -61289.9920 -36598.9648 311.0881 -296.3717 -249.6595 351229.1743 11.3732 10.8488 PRESSURE: 49704500 116.686 162.041 127.031 162.041 -163.147 175.562 127.031 175.562 301.154 GPRESSURE: 49704500 282.424 176.094 64.1992 15.8255 -224.955 231.498 69.6809 170.704 270.828 PRESSAVG: 49704500 -79.5317 27.3256 67.2843 27.3256 44.179 53.7371 67.2843 53.7371 14.5578 GPRESSAVG: 49704500 -80.4335 27.5162 66.6554 26.3196 42.4351 52.8226 66.0531 55.8861 13.8095 TIMING: 49704500 CPU: 106857, 0.00965209/step Wall: 106857, 0.0096521/step, 0.792276 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49704500 1883.0975 10501.2480 6862.8961 101.4720 -81047.7511 426.9213 0.0000 0.0000 24417.0015 -36855.1146 310.2944 -61272.1162 -36676.4210 311.0569 84.8978 109.4322 349734.1154 -6.9316 -8.0630 LDB: ============= START OF LOAD BALANCING ============== 106863 LDB: ============== END OF LOAD BALANCING =============== 106863 LDB: =============== DONE WITH MIGRATION ================ 106863 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106864 LDB: Largest compute 2515 load 0.043133 is 13.0% of average load 0.332491 LDB: Average compute 0.012517 is 3.8% of average load 0.332491 LDB: TIME 106864 LOAD: AVG 0.332491 MAX 0.360404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106864 LOAD: AVG 0.332491 MAX 0.360404 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106864 LOAD: AVG 0.332491 MAX 0.351753 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106864 LDB: =============== DONE WITH MIGRATION ================ 106864 Info: useSync: 1 useProxySync: 0 PRESSURE: 49705000 -618.755 33.5119 -213.808 33.5119 -244.301 -257.575 -213.808 -257.575 -104.933 GPRESSURE: 49705000 -581.095 83.1983 -92.5815 -49.5671 -131.62 -302.891 -53.6619 -254.873 -153.97 PRESSAVG: 49705000 -77.9461 28.9816 -17.2035 28.9816 73.631 10.71 -17.2035 10.71 6.31722 GPRESSAVG: 49705000 -75.9951 30.1446 -18.2266 27.5941 73.2901 10.1765 -17.5486 10.3959 4.88981 TIMING: 49705000 CPU: 106862, 0.00979055/step Wall: 106862, 0.00979055/step, 0.802281 hours remaining, 3958.523438 MB of memory 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 1938.1763 10460.3733 6884.7112 91.0072 -81337.6597 579.3614 0.0000 0.0000 24656.7217 -36727.3087 313.3408 -61384.0303 -36538.0221 310.7605 -322.6627 -288.8951 349556.2190 0.6674 0.7283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49705000 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: 49705500 -293.904 183.147 -254.713 183.147 -82.4474 -141.943 -254.713 -141.943 -300.734 GPRESSURE: 49705500 -256.299 188.035 -159.839 8.35069 98.8066 -73.8514 -303.747 -366.049 -463.244 PRESSAVG: 49705500 -23.5018 -46.9639 -68.121 -46.9639 3.90778 7.32572 -68.121 7.32572 15.6216 GPRESSAVG: 49705500 -22.1036 -45.7916 -70.0982 -46.0779 5.90563 7.77163 -67.2798 6.34636 14.9068 TIMING: 49705500 CPU: 106867, 0.00979331/step Wall: 106867, 0.00979331/step, 0.801147 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49705500 1986.2607 10448.0697 6850.7847 81.1830 -81193.9734 440.9608 0.0000 0.0000 24454.5009 -36932.2135 310.7710 -61386.7144 -36752.2946 311.5349 -225.6953 -206.9122 349988.3546 -1.3241 -0.4304 PRESSURE: 49706000 926.593 -4.77097 308.137 -4.77097 231.014 121.667 308.137 121.667 359.762 GPRESSURE: 49706000 742.844 -130.194 449.606 13.3988 462.164 124.644 268.752 106.53 320.786 PRESSAVG: 49706000 -26.5064 35.3078 -44.4391 35.3078 56.2892 24.042 -44.4391 24.042 -5.42659 GPRESSAVG: 49706000 -25.3527 34.6312 -43.5862 35.6712 56.7687 23.9442 -47.2292 22.5734 -5.09132 TIMING: 49706000 CPU: 106872, 0.00962937/step Wall: 106872, 0.00962937/step, 0.786398 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49706000 1897.8503 10489.6029 6941.2140 78.7127 -81788.1481 837.3727 0.0000 0.0000 24543.4451 -36999.9504 311.9013 -61543.3955 -36826.4522 311.5102 505.7896 508.5978 350442.2174 8.1187 8.7749 PRESSURE: 49706500 538.501 -173.617 67.7871 -173.617 81.8715 185.459 67.7871 185.459 -90.4438 GPRESSURE: 49706500 501.707 -78.8029 119.665 -212.439 134.868 177.49 -228.119 358.03 -100.264 PRESSAVG: 49706500 -3.71859 23.2215 29.7779 23.2215 73.7726 109.519 29.7779 109.519 -10.0966 GPRESSAVG: 49706500 -3.93893 23.2166 30.5361 22.8999 74.3847 108.367 29.7953 109.412 -9.45168 TIMING: 49706500 CPU: 106876, 0.00968286/step Wall: 106876, 0.00968286/step, 0.789422 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49706500 1964.5154 10309.9375 6861.1880 94.7678 -81675.9987 736.2576 0.0000 0.0000 24664.5407 -37044.7917 313.4402 -61709.3325 -36852.7348 310.1964 176.6430 178.7703 349634.8341 19.9858 20.3313 LDB: ============= START OF LOAD BALANCING ============== 106879 LDB: ============== END OF LOAD BALANCING =============== 106879 LDB: =============== DONE WITH MIGRATION ================ 106879 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106879 LDB: Largest compute 2515 load 0.043341 is 13.1% of average load 0.331078 LDB: Average compute 0.012494 is 3.8% of average load 0.331078 LDB: TIME 106879 LOAD: AVG 0.331078 MAX 0.357721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106879 LOAD: AVG 0.331078 MAX 0.357721 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106879 LOAD: AVG 0.331078 MAX 0.350531 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106879 LDB: =============== DONE WITH MIGRATION ================ 106879 Info: useSync: 1 useProxySync: 0 PRESSURE: 49707000 -136.496 -226.544 -329.8 -226.544 344.599 94.2898 -329.8 94.2898 -107.712 GPRESSURE: 49707000 -146.131 -114.707 -289.723 -392.426 417.941 171.596 -371.263 320.316 -131.52 PRESSAVG: 49707000 32.1206 29.0949 -50.5181 29.0949 31.1462 48.4548 -50.5181 48.4548 -5.0656 GPRESSAVG: 49707000 32.2102 30.2577 -51.7029 29.6603 31.0691 46.6509 -47.3031 49.0928 -4.96828 TIMING: 49707000 CPU: 106881, 0.00967794/step Wall: 106881, 0.00967794/step, 0.787677 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49707000 1852.1162 10430.3962 6857.9282 105.4360 -81383.2997 581.7556 0.0000 0.0000 24568.7212 -36986.9462 312.2225 -61555.6674 -36801.9780 310.7407 33.4638 46.7635 349306.5246 19.4004 19.4370 PRESSURE: 49707500 -801.411 67.4889 141.439 67.4889 180.525 406.104 141.439 406.104 -373.607 GPRESSURE: 49707500 -605.161 145.319 164.927 -45.0708 92.3988 501.694 -93.8166 333.849 -453.874 PRESSAVG: 49707500 38.4437 -22.0748 14.9342 -22.0748 47.6817 11.1421 14.9342 11.1421 9.5136 GPRESSAVG: 49707500 38.4264 -23.6057 14.5068 -19.6254 47.8105 14.2821 12.8661 8.50217 8.2828 TIMING: 49707500 CPU: 106886, 0.00965366/step Wall: 106886, 0.00965366/step, 0.78436 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49707500 1973.6092 10500.8919 6819.3022 81.0116 -81254.7302 511.0226 0.0000 0.0000 24568.4082 -36800.4846 312.2185 -61368.8928 -36619.7674 311.4093 -331.4977 -322.2122 350838.3587 31.8797 31.5066 PRESSURE: 49708000 420.007 -484.556 157.348 -484.556 -49.9327 -328.941 157.348 -328.941 99.5648 GPRESSURE: 49708000 351.877 -434.748 113.531 -617.679 93.9582 -147.002 151.049 -469.904 163.603 PRESSAVG: 49708000 49.927 -22.4487 -27.3532 -22.4487 8.89223 35.5024 -27.3532 35.5024 10.382 GPRESSAVG: 49708000 49.6756 -22.7764 -28.1291 -23.8307 9.41745 36.3618 -27.0496 35.1945 11.1107 TIMING: 49708000 CPU: 106891, 0.00972659/step Wall: 106891, 0.00972659/step, 0.788935 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49708000 1889.4355 10317.8136 6849.5616 92.3579 -81278.6911 642.4700 0.0000 0.0000 24321.6399 -37165.4127 309.0826 -61487.0526 -36991.6615 310.5841 156.5464 203.1461 349017.3278 23.0671 23.4012 LDB: ============= START OF LOAD BALANCING ============== 106894 LDB: ============== END OF LOAD BALANCING =============== 106894 LDB: =============== DONE WITH MIGRATION ================ 106894 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106895 LDB: Largest compute 2515 load 0.044595 is 13.5% of average load 0.329649 LDB: Average compute 0.012478 is 3.8% of average load 0.329649 LDB: TIME 106895 LOAD: AVG 0.329649 MAX 0.353797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106895 LOAD: AVG 0.329649 MAX 0.353797 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106895 LOAD: AVG 0.329649 MAX 0.34857 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106895 LDB: =============== DONE WITH MIGRATION ================ 106895 Info: useSync: 1 useProxySync: 0 PRESSURE: 49708500 164.852 158.397 -336.539 158.397 -76.7856 165.447 -336.539 165.447 130.314 GPRESSURE: 49708500 173.743 127.627 -406.956 136.324 -73.2911 193.49 -317.093 68.2996 137.122 PRESSAVG: 49708500 32.4248 -82.1151 -23.1612 -82.1151 -3.30571 62.9426 -23.1612 62.9426 -9.26429 GPRESSAVG: 49708500 30.4163 -82.9961 -21.818 -83.6405 -2.45458 61.4654 -21.2484 66.5603 -11.9385 TIMING: 49708500 CPU: 106896, 0.00983306/step Wall: 106896, 0.00983306/step, 0.796205 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49708500 1884.8727 10469.4793 6884.4508 95.6453 -81409.4002 495.4210 0.0000 0.0000 24349.9546 -37229.5766 309.4424 -61579.5312 -37053.2981 310.0830 72.7934 79.1914 349209.1773 6.6183 5.3411 PRESSURE: 49709000 -502.89 280.6 285.111 280.6 -183.294 -65.4839 285.111 -65.4839 368.177 GPRESSURE: 49709000 -489.225 230.139 321.533 410.175 -129.417 22.9875 156.387 -53.6664 449.518 PRESSAVG: 49709000 -6.65248 -28.7757 15.7403 -28.7757 6.45528 27.2617 15.7403 27.2617 11.0567 GPRESSAVG: 49709000 -6.16943 -28.3488 15.7717 -29.9208 5.91571 26.1699 15.8632 27.1275 10.9353 TIMING: 49709000 CPU: 106901, 0.00967094/step Wall: 106901, 0.00967094/step, 0.781735 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49709000 1894.3081 10371.1873 6888.2423 76.8728 -81639.8704 687.5040 0.0000 0.0000 24321.9964 -37399.7596 309.0871 -61721.7560 -37212.6651 309.5233 -106.0024 -56.3745 348882.6048 3.6198 3.5605 PRESSURE: 49709500 0.160975 68.554 525.347 68.554 -320.889 421.466 525.347 421.466 123.503 GPRESSURE: 49709500 48.9592 85.2864 380.086 -16.9549 -280.682 523.011 579.931 97.4942 175.865 PRESSAVG: 49709500 -30.1474 11.6995 24.1306 11.6995 44.8487 8.27407 24.1306 8.27407 -2.24338 GPRESSAVG: 49709500 -29.1384 10.9275 24.0446 10.4617 47.1593 9.65033 24.525 6.04923 -2.37454 TIMING: 49709500 CPU: 106906, 0.00968987/step Wall: 106906, 0.00968987/step, 0.781919 hours remaining, 3958.523438 MB of memory in use. ENERGY: 49709500 1893.7221 10453.4786 6896.6469 93.1124 -81437.8082 619.6353 0.0000 0.0000 24630.6698 -36850.5431 313.0098 -61481.2129 -36673.2954 311.1238 -65.7417 -18.6193 349279.4467 4.1527 5.2155 LDB: ============= START OF LOAD BALANCING ============== 106910 LDB: ============== END OF LOAD BALANCING =============== 106910 LDB: =============== DONE WITH MIGRATION ================ 106910 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106910 LDB: Largest compute 2527 load 0.043331 is 13.1% of average load 0.331771 LDB: Average compute 0.012479 is 3.8% of average load 0.331771 LDB: TIME 106910 LOAD: AVG 0.331771 MAX 0.355737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.52 MB LDB: TIME 106910 LOAD: AVG 0.331771 MAX 0.355737 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: TIME 106910 LOAD: AVG 0.331771 MAX 0.351364 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.52 MB LDB: ============== END OF LOAD BALANCING =============== 106910 LDB: =============== DONE WITH MIGRATION ================ 106910 Info: useSync: 1 useProxySync: 0 PRESSURE: 49710000 65.823 -116.068 -36.1707 -116.068 -93.8059 220.172 -36.1707 220.172 -388.808 GPRESSURE: 49710000 100.561 233.483 -127.502 -53.4508 -87.5752 60.044 66.7381 195.676 -387.894 PRESSAVG: 49710000 -16.564 12.8703 26.5078 12.8703 43.2048 16.3709 26.5078 16.3709 9.1365 GPRESSAVG: 49710000 -17.0747 12.3628 25.9903 12.2904 44.3852 15.5455 27.077 16.7602 9.04773 TIMING: 49710000 CPU: 106910, 0.009737/step Wall: 106910, 0.009737/step, 0.784369 hours remaining, 3958.652344 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: 49710000 1916.6797 10527.0580 6860.0939 95.8470 -81522.6738 637.8433 0.0000 0.0000 24519.5105 -36965.6414 311.5971 -61485.1519 -36782.6475 311.1918 -138.9303 -124.9695 349679.1565 11.9257 12.1194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49710000 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: 49710500 31.6789 252.158 18.6234 252.158 -266.05 189.14 18.6234 189.14 215.902 GPRESSURE: 49710500 33.059 83.8403 -56.3863 269.502 -155.593 238.774 48.7136 117.43 82.7101 PRESSAVG: 49710500 -59.4628 -1.15172 11.973 -1.15172 36.9739 24.3557 11.973 24.3557 3.46222 GPRESSAVG: 49710500 -59.749 -1.22912 12.6371 -0.387888 36.3061 23.7004 11.3362 23.7318 3.60797 TIMING: 49710500 CPU: 106915, 0.00981127/step Wall: 106915, 0.00981128/step, 0.78899 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49710500 1891.8877 10632.8156 6869.6139 82.9580 -81655.9151 630.3829 0.0000 0.0000 24348.3390 -37199.9181 309.4219 -61548.2571 -37017.2170 310.7043 -6.1563 -13.2745 349352.7083 -6.3422 -6.6117 PRESSURE: 49711000 279.946 30.8744 371.298 30.8744 -183.898 193.369 371.298 193.369 37.8309 GPRESSURE: 49711000 215.995 -84.7644 369.984 113.484 -117.316 194.48 380.017 388.135 115.397 PRESSAVG: 49711000 48.7054 -5.45059 2.12759 -5.45059 1.20249 70.9359 2.12759 70.9359 15.7789 GPRESSAVG: 49711000 48.2476 -5.67876 2.0032 -4.80148 1.78162 69.8808 2.1268 71.2325 17.106 TIMING: 49711000 CPU: 106920, 0.00966039/step Wall: 106920, 0.00966039/step, 0.775515 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49711000 1888.7412 10516.3744 6878.2384 85.8666 -81580.0161 620.0142 0.0000 0.0000 24381.1931 -37209.5883 309.8394 -61590.7814 -37030.3496 310.6141 44.6263 71.3588 350495.1782 21.8956 22.3784 LDB: ============= START OF LOAD BALANCING ============== 106925 LDB: ============== END OF LOAD BALANCING =============== 106925 LDB: =============== DONE WITH MIGRATION ================ 106925 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106926 LDB: Largest compute 95 load 0.043334 is 13.0% of average load 0.332941 LDB: Average compute 0.012547 is 3.8% of average load 0.332941 LDB: TIME 106926 LOAD: AVG 0.332941 MAX 0.35197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 106926 LOAD: AVG 0.332941 MAX 0.35197 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 106926 LOAD: AVG 0.332941 MAX 0.35197 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 106926 LDB: =============== DONE WITH MIGRATION ================ 106926 Info: useSync: 1 useProxySync: 0 PRESSURE: 49711500 88.6631 -61.5726 -349.777 -61.5726 -714.742 387.4 -349.777 387.4 831.635 GPRESSURE: 49711500 90.0565 -244.258 -322.008 41.1973 -498.688 306.746 -292.584 219.533 678.599 PRESSAVG: 49711500 69.4814 8.7128 32.1462 8.7128 -61.5837 13.9499 32.1462 13.9499 -21.4361 GPRESSAVG: 49711500 70.4237 8.5316 32.6124 9.61773 -61.1402 13.9286 34.0279 12.8488 -23.1245 TIMING: 49711500 CPU: 106925, 0.00978518/step Wall: 106925, 0.00978517/step, 0.784173 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49711500 1946.4246 10443.0909 6957.3017 96.1866 -81606.6428 613.6912 0.0000 0.0000 24341.0376 -37208.9103 309.3291 -61549.9479 -37037.1830 310.4144 68.5189 89.9893 348881.8379 -4.5128 -4.6137 PRESSURE: 49712000 291.596 -251.455 345.025 -251.455 251.549 613.243 345.025 613.243 81.2009 GPRESSURE: 49712000 348.283 -376.586 271.399 -247.338 335.997 562.997 379.916 420.817 73.2099 PRESSAVG: 49712000 17.3561 -4.36895 19.6519 -4.36895 4.34702 39.9759 19.6519 39.9759 -18.5137 GPRESSAVG: 49712000 17.8105 -3.52117 21.0369 -3.15245 4.50619 40.0753 17.9181 40.1452 -18.6121 TIMING: 49712000 CPU: 106930, 0.00968251/step Wall: 106930, 0.00968251/step, 0.774601 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49712000 1912.7619 10275.6920 6861.5520 91.5581 -81775.5754 947.2951 0.0000 0.0000 24412.3794 -37274.3369 310.2357 -61686.7163 -37100.2784 309.6292 208.1156 252.4964 349867.4902 1.0631 1.2349 PRESSURE: 49712500 308.004 35.2597 40.3296 35.2597 -21.4165 -201.711 40.3296 -201.711 -307.123 GPRESSURE: 49712500 404.851 -53.5745 54.0084 155.575 -35.4334 -163.035 33.8219 -289.791 -272.553 PRESSAVG: 49712500 11.6065 -27.2144 -11.0924 -27.2144 4.72671 19.2499 -11.0924 19.2499 -8.23457 GPRESSAVG: 49712500 12.2212 -28.6549 -11.3134 -25.6218 5.16805 19.6952 -11.717 17.2617 -7.99343 TIMING: 49712500 CPU: 106935, 0.00967607/step Wall: 106935, 0.00967607/step, 0.772741 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49712500 1902.6775 10412.5125 6848.3236 87.4673 -81496.8365 780.0667 0.0000 0.0000 24331.8180 -37133.9710 309.2119 -61465.7890 -36952.4670 309.8195 -6.8452 32.2882 349909.1582 2.6996 3.1319 LDB: ============= START OF LOAD BALANCING ============== 106941 LDB: ============== END OF LOAD BALANCING =============== 106941 LDB: =============== DONE WITH MIGRATION ================ 106941 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106941 LDB: Largest compute 2515 load 0.045390 is 13.8% of average load 0.329960 LDB: Average compute 0.012470 is 3.8% of average load 0.329960 LDB: TIME 106941 LOAD: AVG 0.32996 MAX 0.354837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 106941 LOAD: AVG 0.32996 MAX 0.354837 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 106941 LOAD: AVG 0.32996 MAX 0.348303 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 106941 LDB: =============== DONE WITH MIGRATION ================ 106941 Info: useSync: 1 useProxySync: 0 PRESSURE: 49713000 234.623 -262.838 -177.834 -262.838 224.225 -59.5204 -177.834 -59.5204 574.002 GPRESSURE: 49713000 139.819 -116.629 -205.465 -141.605 358.86 -40.1491 -152.699 -49.5778 550.961 PRESSAVG: 49713000 -11.6199 10.327 -58.4842 10.327 -18.5932 -15.893 -58.4842 -15.893 38.4894 GPRESSAVG: 49713000 -10.8839 9.54314 -58.0781 7.901 -19.3535 -16.8943 -59.4605 -17.1607 37.7279 TIMING: 49713000 CPU: 106940, 0.00967673/step Wall: 106940, 0.00967673/step, 0.771451 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49713000 1906.0276 10435.5267 6884.7792 109.4813 -81676.2548 813.4634 0.0000 0.0000 24482.5463 -37044.4304 311.1274 -61526.9767 -36858.7619 310.9260 344.2835 349.8800 350839.8879 2.7587 2.4968 PRESSURE: 49713500 -459.184 -293.425 117.011 -293.425 77.8851 59.829 117.011 59.829 629.056 GPRESSURE: 49713500 -272.153 -248.405 118.97 -191.398 -18.429 -56.1073 11.6315 -0.979929 558.323 PRESSAVG: 49713500 -20.2761 -52.4411 12.375 -52.4411 12.0587 -17.8943 12.375 -17.8943 13.0584 GPRESSAVG: 49713500 -18.3418 -53.9407 13.4767 -52.5806 11.4535 -18.5567 10.7636 -18.8624 12.363 TIMING: 49713500 CPU: 106944, 0.00960774/step Wall: 106944, 0.00960774/step, 0.764616 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49713500 1913.1292 10434.0512 6900.5138 84.8977 -81379.7679 606.4952 0.0000 0.0000 24453.7393 -36986.9416 310.7613 -61440.6809 -36817.5232 311.1296 82.5855 89.2471 350152.0022 1.6137 1.8249 PRESSURE: 49714000 -458.545 209.892 -195.229 209.892 -42.8528 -141.927 -195.229 -141.927 -474.143 GPRESSURE: 49714000 -276.949 184.197 -321.568 -47.2936 -162.521 -192.744 -44.2263 -55.9519 -431.208 PRESSAVG: 49714000 -5.41977 -85.202 -14.4011 -85.202 -25.8853 -6.17351 -14.4011 -6.17351 13.7186 GPRESSAVG: 49714000 -7.40426 -84.4575 -14.6483 -83.427 -24.0026 -7.02076 -12.8995 -5.06587 14.0289 TIMING: 49714000 CPU: 106949, 0.00963072/step Wall: 106949, 0.00963072/step, 0.765108 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49714000 1929.3780 10471.3527 6899.0699 105.7969 -81306.3976 585.1649 0.0000 0.0000 24534.5262 -36781.1090 311.7880 -61315.6352 -36600.8080 311.0055 -325.1801 -290.2262 350855.2167 -5.8622 -5.7926 PRESSURE: 49714500 -232.665 302.081 -106.538 302.081 -122.277 520.205 -106.538 520.205 -139.768 GPRESSURE: 49714500 -224.84 218.266 -3.1725 290.287 -43.6789 415.67 75.891 374.246 -111.065 PRESSAVG: 49714500 81.4778 33.7578 15.4165 33.7578 -74.8713 -27.2174 15.4165 -27.2174 -13.93 GPRESSAVG: 49714500 81.2954 33.5025 15.3848 31.7533 -73.382 -26.4314 15.2582 -27.2679 -12.5352 TIMING: 49714500 CPU: 106954, 0.00969544/step Wall: 106954, 0.00969544/step, 0.768902 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49714500 1915.3464 10461.4885 6847.9551 85.7655 -81240.4452 500.1235 0.0000 0.0000 24330.5681 -37099.1983 309.1960 -61429.7664 -36918.6964 310.4851 -164.9033 -126.5280 351205.2579 -2.4411 -1.5406 LDB: ============= START OF LOAD BALANCING ============== 106956 LDB: ============== END OF LOAD BALANCING =============== 106956 LDB: =============== DONE WITH MIGRATION ================ 106956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106957 LDB: Largest compute 95 load 0.044607 is 13.5% of average load 0.330363 LDB: Average compute 0.012451 is 3.8% of average load 0.330363 LDB: TIME 106957 LOAD: AVG 0.330363 MAX 0.353422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 106957 LOAD: AVG 0.330363 MAX 0.353422 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 106957 LOAD: AVG 0.330363 MAX 0.349745 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 106957 LDB: =============== DONE WITH MIGRATION ================ 106957 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 -108.794 218.857 -324.51 218.857 -253.205 292.333 -324.51 292.333 556.547 GPRESSURE: 49715000 92.9258 199.29 -21.7406 124.59 -340.594 316.415 -285.715 309.356 514.995 PRESSAVG: 49715000 53.7226 -2.24761 21.9781 -2.24761 -66.4258 20.3773 21.9781 20.3773 -0.363449 GPRESSAVG: 49715000 53.9635 -1.86118 24.5334 -1.64161 -66.5204 18.9387 20.7465 19.5412 -0.228721 TIMING: 49715000 CPU: 106959, 0.00978465/step Wall: 106959, 0.00978465/step, 0.774618 hours remaining, 3958.652344 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: 49715000 1868.7732 10373.7051 6822.6944 87.0531 -81416.0041 505.8480 0.0000 0.0000 24391.2303 -37366.6999 309.9669 -61757.9302 -37185.4850 309.5742 64.8496 89.1092 349189.8592 -4.3556 -4.2619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49715000 PRESSURE: 49715500 79.9868 -193.586 205.207 -193.586 234.201 -594.501 205.207 -594.501 83.1237 GPRESSURE: 49715500 87.6482 -81.0081 51.9351 -156.862 193.184 -483.903 69.6693 -495.944 171.358 PRESSAVG: 49715500 -17.7047 6.9164 58.6471 6.9164 -22.3252 20.0103 58.6471 20.0103 -24.0989 GPRESSAVG: 49715500 -17.1527 6.5414 57.6673 7.05172 -23.0826 21.3591 59.6283 20.4175 -23.9816 TIMING: 49715500 CPU: 106964, 0.00964329/step Wall: 106964, 0.00964329/step, 0.762087 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49715500 1865.6537 10607.7936 6918.6076 97.0063 -81789.8180 902.2523 0.0000 0.0000 24595.8425 -36802.6620 312.5672 -61398.5045 -36629.8095 310.1722 132.4370 150.7299 349889.2938 -21.3763 -21.4057 PRESSURE: 49716000 417.376 67.2096 -240.145 67.2096 -388.735 -252.251 -240.145 -252.251 69.0731 GPRESSURE: 49716000 498.03 -113.928 -338.352 20.8626 -419.205 -240.049 -26.9115 -131.758 47.9239 PRESSAVG: 49716000 -38.2149 26.9429 -37.1001 26.9429 19.4115 -14.7812 -37.1001 -14.7812 -10.0587 GPRESSAVG: 49716000 -36.9539 26.7523 -35.7453 25.6173 20.0391 -14.2335 -36.58 -14.3561 -10.7803 TIMING: 49716000 CPU: 106969, 0.00969752/step Wall: 106969, 0.00969752/step, 0.765026 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49716000 1956.0880 10477.8191 6877.8762 88.3694 -81508.8608 673.2271 0.0000 0.0000 24460.8682 -36974.6127 310.8519 -61435.4809 -36799.6512 311.5816 32.5716 42.2497 351542.3655 -9.6207 -9.2317 LDB: ============= START OF LOAD BALANCING ============== 106972 LDB: ============== END OF LOAD BALANCING =============== 106972 LDB: =============== DONE WITH MIGRATION ================ 106972 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106972 LDB: Largest compute 2527 load 0.043593 is 13.2% of average load 0.329038 LDB: Average compute 0.012422 is 3.8% of average load 0.329038 LDB: TIME 106972 LOAD: AVG 0.329038 MAX 0.347664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 106972 LOAD: AVG 0.329038 MAX 0.347664 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 106972 LOAD: AVG 0.329038 MAX 0.347664 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 106972 LDB: =============== DONE WITH MIGRATION ================ 106972 Info: useSync: 1 useProxySync: 0 PRESSURE: 49716500 -302.83 -108.839 -250.881 -108.839 -18.9078 -159.064 -250.881 -159.064 -130.505 GPRESSURE: 49716500 -156.716 -11.9984 -421.865 -198.612 -155.866 -147.537 11.2752 -13.645 -104.347 PRESSAVG: 49716500 55.6008 4.45879 -27.708 4.45879 -49.4986 10.8086 -27.708 10.8086 40.1637 GPRESSAVG: 49716500 54.3856 6.5218 -28.9502 2.54191 -49.9202 10.2806 -27.6734 11.9973 38.9147 TIMING: 49716500 CPU: 106973, 0.0096596/step Wall: 106973, 0.0096596/step, 0.760693 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49716500 2032.3005 10546.7311 6805.6655 86.8482 -81526.3344 701.4729 0.0000 0.0000 24331.7225 -37021.5936 309.2107 -61353.3161 -36852.1066 310.6365 -150.7476 -138.9765 350526.1375 15.4220 14.4600 PRESSURE: 49717000 21.697 -388.045 -139.349 -388.045 -76.6752 21.2672 -139.349 21.2672 -191.138 GPRESSURE: 49717000 120.292 -435.551 -40.5782 -244.008 -29.3443 47.1778 -105.242 126.127 -250.564 PRESSAVG: 49717000 -14.5508 -9.96097 -63.8962 -9.96097 0.597106 8.51582 -63.8962 8.51582 -14.9914 GPRESSAVG: 49717000 -15.0702 -9.80919 -63.3123 -10.3146 1.13679 9.03451 -63.4492 8.53564 -15.4838 TIMING: 49717000 CPU: 106978, 0.00966614/step Wall: 106978, 0.00966614/step, 0.759866 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49717000 1983.5603 10483.6481 6854.1865 91.0158 -81276.7113 693.7481 0.0000 0.0000 24302.2294 -36868.3232 308.8359 -61170.5526 -36692.7702 311.1475 -82.0387 -53.2052 351585.5313 -9.6484 -9.8057 PRESSURE: 49717500 -4.66131 -31.0931 -166.161 -31.0931 -147.581 17.632 -166.161 17.632 302.064 GPRESSURE: 49717500 -35.1675 87.5251 -174.032 23.6698 4.0989 -182.75 -173.545 0.661472 244.814 PRESSAVG: 49717500 -0.00737528 -11.873 -21.3013 -11.873 51.3023 97.13 -21.3013 97.13 16.4675 GPRESSAVG: 49717500 0.52442 -10.6471 -22.909 -11.6438 51.2473 97.21 -21.7257 96.8568 16.0245 TIMING: 49717500 CPU: 106983, 0.00968279/step Wall: 106983, 0.00968279/step, 0.75983 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49717500 1942.5425 10456.2511 6820.3667 109.0074 -81382.2164 629.2673 0.0000 0.0000 24417.5507 -37007.2308 310.3014 -61424.7815 -36829.4016 310.6283 49.9407 71.2484 351396.3510 22.5875 22.5987 LDB: ============= START OF LOAD BALANCING ============== 106987 LDB: ============== END OF LOAD BALANCING =============== 106987 LDB: =============== DONE WITH MIGRATION ================ 106987 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 106988 LDB: Largest compute 132 load 0.041145 is 12.4% of average load 0.330987 LDB: Average compute 0.012472 is 3.8% of average load 0.330987 LDB: TIME 106988 LOAD: AVG 0.330987 MAX 0.354446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 106988 LOAD: AVG 0.330987 MAX 0.354446 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 106988 LOAD: AVG 0.330987 MAX 0.350484 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 106988 LDB: =============== DONE WITH MIGRATION ================ 106988 Info: useSync: 1 useProxySync: 0 PRESSURE: 49718000 -191.798 396.307 25.506 396.307 307.18 267.227 25.506 267.227 -5.01994 GPRESSURE: 49718000 -164.933 454.83 34.4124 126.862 370.144 166.297 81.1612 247.307 -13.9741 PRESSAVG: 49718000 -14.8935 2.18767 -86.7389 2.18767 60.5768 95.7222 -86.7389 95.7222 16.2471 GPRESSAVG: 49718000 -14.1891 4.01833 -88.9325 2.11489 60.0646 95.8633 -86.8558 95.8838 14.9819 TIMING: 49718000 CPU: 106988, 0.00973141/step Wall: 106988, 0.00973141/step, 0.762294 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49718000 1940.4809 10368.6761 6857.2934 96.1688 -81740.0235 733.8074 0.0000 0.0000 24674.9959 -37068.6010 313.5731 -61743.5968 -36894.6460 311.3590 36.7873 63.7457 350256.9865 20.6435 20.2858 PRESSURE: 49718500 -45.6507 -188.583 -163.287 -188.583 170.309 -281.286 -163.287 -281.286 -161.765 GPRESSURE: 49718500 -186.131 -216.99 -196.224 42.5222 233.97 -189.802 -68.1963 -339.785 -94.0502 PRESSAVG: 49718500 -19.9711 28.9713 6.2122 28.9713 71.7168 29.0621 6.2122 29.0621 -23.3019 GPRESSAVG: 49718500 -20.1015 29.3285 6.26109 29.4687 70.4912 28.3687 5.86361 28.0135 -22.7246 TIMING: 49718500 CPU: 106993, 0.00967683/step Wall: 106993, 0.00967683/step, 0.756674 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49718500 1902.8917 10499.1530 6900.5088 90.7315 -81417.8875 503.3813 0.0000 0.0000 24554.7099 -36966.5112 312.0444 -61521.2211 -36793.4620 311.3395 -12.3689 -15.4038 349962.4017 9.4812 9.2217 PRESSURE: 49719000 536.439 365.676 257.33 365.676 596.848 24.2206 257.33 24.2206 444.929 GPRESSURE: 49719000 638.539 308.387 172.958 398.993 602.907 -3.76137 151.914 33.0544 419.315 PRESSAVG: 49719000 27.6633 19.6865 -16.9465 19.6865 -16.6277 8.04481 -16.9465 8.04481 -25.2203 GPRESSAVG: 49719000 27.6445 19.1727 -18.5137 20.6919 -17.6617 9.24562 -16.9342 8.13551 -24.3938 TIMING: 49719000 CPU: 106998, 0.00972427/step Wall: 106998, 0.00972427/step, 0.759033 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49719000 1821.9265 10319.9172 6803.5534 96.0891 -81538.2985 877.4691 0.0000 0.0000 24570.6588 -37048.6844 312.2471 -61619.3432 -36867.4785 310.6564 526.0716 553.5869 350383.1550 -4.7282 -4.8037 LDB: ============= START OF LOAD BALANCING ============== 107003 LDB: ============== END OF LOAD BALANCING =============== 107003 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 107003 LDB: ============= START OF LOAD BALANCING ============== 107003 LDB: Largest compute 2503 load 0.041340 is 12.6% of average load 0.329126 LDB: Average compute 0.012430 is 3.8% of average load 0.329126 LDB: TIME 107003 LOAD: AVG 0.329126 MAX 0.360222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107003 LOAD: AVG 0.329126 MAX 0.360222 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107003 LOAD: AVG 0.329126 MAX 0.347445 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107003 LDB: =============== DONE WITH MIGRATION ================ 107003 Info: useSync: 1 useProxySync: 0 PRESSURE: 49719500 -349.342 -25.893 294.212 -25.893 31.3014 -65.7278 294.212 -65.7278 162.426 GPRESSURE: 49719500 -192.108 -16.7453 346.62 -141.309 42.9626 -90.8834 259.103 -70.2811 89.7375 PRESSAVG: 49719500 56.921 21.6024 39.3833 21.6024 -87.2353 9.41348 39.3833 9.41348 -0.0172651 GPRESSAVG: 49719500 56.3815 22.8445 40.2615 19.4381 -86.9222 9.83133 39.6838 6.40383 1.64529 TIMING: 49719500 CPU: 107003, 0.0097038/step Wall: 107003, 0.0097038/step, 0.756088 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49719500 1896.6009 10334.5687 6790.9160 90.1496 -81149.1319 559.6202 0.0000 0.0000 24559.5303 -36917.7463 312.1057 -61477.2766 -36730.7255 310.6435 -51.8715 -19.8027 351820.1561 -10.1105 -9.6318 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 -287.403 -418.128 -141.761 -418.128 -23.6674 -53.0396 -141.761 -53.0396 -718.82 GPRESSURE: 49720000 -329.794 -388.498 -66.0071 -287.762 -36.3659 38.1935 -104.091 86.9062 -620.9 PRESSAVG: 49720000 18.6084 46.4853 -18.7716 46.4853 -53.9697 8.13637 -18.7716 8.13637 -22.5417 GPRESSAVG: 49720000 18.9539 47.2286 -19.2691 44.9308 -52.3137 7.23609 -18.3202 7.83246 -23.099 TIMING: 49720000 CPU: 107007, 0.00975255/step Wall: 107007, 0.00975255/step, 0.758532 hours remaining, 3958.652344 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: 49720000 1905.3351 10436.8910 6875.1118 87.8814 -81381.4804 464.7663 0.0000 0.0000 24774.5511 -36836.9438 314.8382 -61611.4949 -36662.5302 310.6531 -343.2966 -329.0200 350683.5574 -19.3010 -18.8196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49720000 PRESSURE: 49720500 391.082 -119.271 -25.0882 -119.271 -88.8378 -227.949 -25.0882 -227.949 -7.36922 GPRESSURE: 49720500 392.314 -127.657 13.8434 -176.883 -57.8847 -61.1585 -24.5918 -158.241 19.3202 PRESSAVG: 49720500 31.1427 21.0503 -28.1972 21.0503 -30.6566 22.8747 -28.1972 22.8747 -10.0679 GPRESSAVG: 49720500 31.2282 22.7844 -28.373 21.3604 -30.374 22.6423 -27.585 23.7871 -9.62201 TIMING: 49720500 CPU: 107012, 0.0096684/step Wall: 107012, 0.0096684/step, 0.750644 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49720500 1912.9545 10436.0942 6856.9566 94.7699 -81341.1901 555.8798 0.0000 0.0000 24450.9964 -37033.5388 310.7264 -61484.5352 -36853.6028 310.4188 98.2917 117.9164 349940.7293 -3.1940 -2.9226 LDB: ============= START OF LOAD BALANCING ============== 107018 LDB: ============== END OF LOAD BALANCING =============== 107018 LDB: =============== DONE WITH MIGRATION ================ 107018 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107019 LDB: Largest compute 98 load 0.042687 is 13.0% of average load 0.329029 LDB: Average compute 0.012424 is 3.8% of average load 0.329029 LDB: TIME 107019 LOAD: AVG 0.329029 MAX 0.357514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107019 LOAD: AVG 0.329029 MAX 0.357514 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107019 LOAD: AVG 0.329029 MAX 0.347035 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107019 LDB: =============== DONE WITH MIGRATION ================ 107019 Info: useSync: 1 useProxySync: 0 PRESSURE: 49721000 98.578 101.707 -299.211 101.707 -381.646 -36.4057 -299.211 -36.4057 343.786 GPRESSURE: 49721000 -10.4519 214.8 -3.9362 197.187 -237.685 -38.074 -297.213 -51.7647 381.684 PRESSAVG: 49721000 10.4087 -10.4377 -10.1756 -10.4377 -18.4657 -36.5057 -10.1756 -36.5057 26.4532 GPRESSAVG: 49721000 11.5242 -11.5269 -8.93853 -11.7618 -18.7338 -36.7195 -8.85425 -37.1434 25.7295 TIMING: 49721000 CPU: 107017, 0.0096873/step Wall: 107017, 0.0096873/step, 0.750766 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49721000 1887.9624 10307.0239 6910.0470 89.6936 -81419.8921 495.0871 0.0000 0.0000 24497.8430 -37232.2352 311.3218 -61730.0782 -37053.5050 309.8535 20.2392 44.5156 350608.5665 6.1321 6.1733 PRESSURE: 49721500 -167.759 124.878 90.9445 124.878 71.4472 204.62 90.9445 204.62 478.124 GPRESSURE: 49721500 -88.1295 35.3993 88.4022 341.776 188.204 331.026 133.683 -77.7135 330.094 PRESSAVG: 49721500 91.1082 -5.17439 -51.0303 -5.17439 -53.0012 16.9935 -51.0303 16.9935 4.95403 GPRESSAVG: 49721500 90.5768 -7.97857 -50.5111 -5.27023 -53.4756 16.412 -48.3573 16.6565 6.13828 TIMING: 49721500 CPU: 107022, 0.00969025/step Wall: 107022, 0.00969025/step, 0.749649 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49721500 1892.4384 10454.8477 6819.6024 89.1035 -81496.2453 688.6914 0.0000 0.0000 24286.0894 -37265.4725 308.6308 -61551.5619 -37090.1342 308.8466 127.2706 143.3894 349327.4461 14.3537 14.4131 PRESSURE: 49722000 336.868 -123.632 106.524 -123.632 277.959 -174.267 106.524 -174.267 -93.1216 GPRESSURE: 49722000 305.325 -96.691 204.733 -86.8032 212.09 -151.831 224.439 -50.628 89.505 PRESSAVG: 49722000 24.2178 30.1396 -3.39329 30.1396 -42.9037 -24.1954 -3.39329 -24.1954 -8.75819 GPRESSAVG: 49722000 23.074 28.3892 -2.57542 30.4615 -43.8244 -23.9467 -4.26222 -24.4042 -10.5063 TIMING: 49722000 CPU: 107027, 0.00976975/step Wall: 107027, 0.00976976/step, 0.754442 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49722000 1901.2675 10414.1442 6885.6588 84.5288 -81585.3674 758.6772 0.0000 0.0000 24480.2366 -37060.8542 311.0980 -61541.0909 -36883.3553 310.3081 173.9018 202.3066 349353.7711 -9.1480 -10.4189 PRESSURE: 49722500 617.466 -392.816 -21.587 -392.816 397.869 -4.66658 -21.587 -4.66658 -159.699 GPRESSURE: 49722500 671.852 -236.524 17.0735 -305.549 288.394 -16.0593 41.1451 186.447 -95.7968 PRESSAVG: 49722500 25.2485 -18.76 -18.2124 -18.76 -33.5909 -11.7552 -18.2124 -11.7552 -4.11365 GPRESSAVG: 49722500 25.3385 -17.855 -17.2979 -20.3059 -35.3848 -14.1178 -18.8166 -10.7866 -2.45909 TIMING: 49722500 CPU: 107032, 0.00972921/step Wall: 107032, 0.00972921/step, 0.74996 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49722500 1873.0715 10346.9756 6829.9050 95.7476 -81625.9178 758.9006 0.0000 0.0000 24323.3130 -37398.0045 309.1038 -61721.3175 -37221.1730 310.3468 285.2120 288.1497 350244.7341 -4.1520 -4.1685 LDB: ============= START OF LOAD BALANCING ============== 107034 LDB: ============== END OF LOAD BALANCING =============== 107034 LDB: =============== DONE WITH MIGRATION ================ 107034 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107034 LDB: Largest compute 2527 load 0.044118 is 13.4% of average load 0.330373 LDB: Average compute 0.012456 is 3.8% of average load 0.330373 LDB: TIME 107034 LOAD: AVG 0.330373 MAX 0.350868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107034 LOAD: AVG 0.330373 MAX 0.350868 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107034 LOAD: AVG 0.330373 MAX 0.349627 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107034 LDB: =============== DONE WITH MIGRATION ================ 107034 Info: useSync: 1 useProxySync: 0 PRESSURE: 49723000 -141.235 270.701 190.815 270.701 14.9127 206.365 190.815 206.365 -117.307 GPRESSURE: 49723000 -83.9868 194.881 131.874 213.752 -64.0675 298.297 326.471 154.626 -41.0501 PRESSAVG: 49723000 68.2303 -48.1267 -16.7731 -48.1267 -35.4944 31.1302 -16.7731 31.1302 -4.81625 GPRESSAVG: 49723000 68.4706 -47.3759 -18.1329 -48.8933 -36.2837 31.3886 -16.3156 30.0888 -5.41138 TIMING: 49723000 CPU: 107037, 0.00969664/step Wall: 107037, 0.00969664/step, 0.746102 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49723000 1863.7316 10379.1523 6844.9100 97.7976 -81391.7636 634.0765 0.0000 0.0000 24357.6872 -37214.4083 309.5407 -61572.0955 -37039.3008 309.2725 -81.2099 -63.0348 350000.1274 9.3065 8.9252 PRESSURE: 49723500 -179.136 271.389 -107.688 271.389 -417.204 -114.874 -107.688 -114.874 49.0156 GPRESSURE: 49723500 -51.2261 323.484 -144.533 78.8141 -320.178 -80.5341 -112.073 -42.5944 -153.113 PRESSAVG: 49723500 32.2391 -37.0141 15.7285 -37.0141 -89.3409 16.5133 15.7285 16.5133 8.06628 GPRESSAVG: 49723500 31.7749 -37.7151 15.1367 -35.6289 -89.2045 16.0759 13.8881 13.694 7.22059 TIMING: 49723500 CPU: 107041, 0.00969855/step Wall: 107041, 0.00969855/step, 0.744902 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49723500 1847.7351 10408.7473 6875.4474 79.3111 -81635.1288 711.0681 0.0000 0.0000 24422.8575 -37289.9621 310.3689 -61712.8197 -37120.0291 309.2237 -182.4412 -174.8388 351860.2338 -16.3452 -16.7363 PRESSURE: 49724000 513.943 -195.114 104.956 -195.114 344.087 -87.6676 104.956 -87.6676 24.5481 GPRESSURE: 49724000 541.758 -89.8538 117.998 -235.149 275.228 26.1079 17.9056 -46.3464 80.4779 PRESSAVG: 49724000 30.3335 -20.0348 -12.6049 -20.0348 6.77266 -2.73367 -12.6049 -2.73367 29.9833 GPRESSAVG: 49724000 32.1656 -19.2367 -10.6713 -20.7565 6.9311 -0.689547 -11.8075 -1.38855 29.9895 TIMING: 49724000 CPU: 107046, 0.00976211/step Wall: 107046, 0.00976211/step, 0.748428 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49724000 1959.6934 10553.6439 6841.3610 89.1711 -81684.5671 850.2564 0.0000 0.0000 24372.0814 -37018.3599 309.7236 -61390.4413 -36843.8524 310.2925 294.1927 299.1545 352103.8064 22.3632 23.0288 LDB: ============= START OF LOAD BALANCING ============== 107049 LDB: ============== END OF LOAD BALANCING =============== 107049 LDB: =============== DONE WITH MIGRATION ================ 107049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107050 LDB: Largest compute 98 load 0.044699 is 13.6% of average load 0.329503 LDB: Average compute 0.012381 is 3.8% of average load 0.329503 LDB: TIME 107050 LOAD: AVG 0.329503 MAX 0.356697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107050 LOAD: AVG 0.329503 MAX 0.356697 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107050 LOAD: AVG 0.329503 MAX 0.349005 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107050 LDB: =============== DONE WITH MIGRATION ================ 107050 Info: useSync: 1 useProxySync: 0 PRESSURE: 49724500 -143.366 64.4651 -238.733 64.4651 325.235 -365.285 -238.733 -365.285 208.04 GPRESSURE: 49724500 -98.2628 -51.4599 -254.267 -102.314 302.829 -204.033 -86.8299 -220.855 182.421 PRESSAVG: 49724500 28.6625 -5.31146 -19.6521 -5.31146 -20.2957 -1.07306 -19.6521 -1.07306 5.95289 GPRESSAVG: 49724500 28.6396 -5.79915 -19.8254 -3.70994 -20.2038 -0.698274 -19.7719 2.68546 6.01999 TIMING: 49724500 CPU: 107051, 0.00972893/step Wall: 107051, 0.00972893/step, 0.744533 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49724500 1883.0103 10433.8193 6881.3285 88.0687 -81416.7740 766.3652 0.0000 0.0000 24458.9948 -36905.1872 310.8281 -61364.1820 -36725.1497 310.9243 129.9697 128.9960 351351.9912 4.7732 4.8186 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 210.419 -156.002 -244.117 -156.002 217.278 -336.841 -244.117 -336.841 -276.662 GPRESSURE: 49725000 336.485 -204.529 -236.49 -130.142 113.097 -308.229 -105.298 -352.637 -276.294 PRESSAVG: 49725000 9.74556 22.0489 2.11898 22.0489 1.47556 -66.6535 2.11898 -66.6535 -4.95499 GPRESSAVG: 49725000 9.92633 22.2791 -0.858968 23.5138 0.849082 -67.6007 1.91607 -67.9806 -4.25868 TIMING: 49725000 CPU: 107056, 0.00972456/step Wall: 107056, 0.00972456/step, 0.742848 hours remaining, 3958.652344 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: 49725000 1892.4722 10409.2163 6833.3592 100.4556 -80940.3602 336.8696 0.0000 0.0000 24461.7221 -36906.2652 310.8627 -61367.9873 -36730.1139 311.0589 50.3453 57.7625 351677.5423 2.0887 2.1722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49725000 PRESSURE: 49725500 -543.665 166.787 -151.742 166.787 331.47 70.3276 -151.742 70.3276 -495.498 GPRESSURE: 49725500 -272.886 208.323 -237.453 10.9756 145.126 62.2174 -113.472 18.8075 -515.289 PRESSAVG: 49725500 -26.6132 -1.55638 -51.364 -1.55638 7.45113 -55.5532 -51.364 -55.5532 -54.7555 GPRESSAVG: 49725500 -25.6733 -1.89429 -48.7209 -1.11265 7.36616 -53.4688 -53.7054 -55.356 -55.1669 TIMING: 49725500 CPU: 107061, 0.00975162/step Wall: 107061, 0.00975162/step, 0.743561 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49725500 1935.0625 10436.6531 6870.2741 84.3237 -81725.2053 713.3794 0.0000 0.0000 24550.1000 -37135.4125 311.9859 -61685.5125 -36962.9748 310.9665 -235.8977 -214.3494 350179.4086 -24.6392 -24.4913 LDB: ============= START OF LOAD BALANCING ============== 107065 LDB: ============== END OF LOAD BALANCING =============== 107065 LDB: =============== DONE WITH MIGRATION ================ 107065 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107065 LDB: Largest compute 2515 load 0.043827 is 13.3% of average load 0.330001 LDB: Average compute 0.012456 is 3.8% of average load 0.330001 LDB: TIME 107065 LOAD: AVG 0.330001 MAX 0.356816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107065 LOAD: AVG 0.330001 MAX 0.356816 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107065 LOAD: AVG 0.330001 MAX 0.349586 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107065 LDB: =============== DONE WITH MIGRATION ================ 107065 Info: useSync: 1 useProxySync: 0 PRESSURE: 49726000 -212.661 102.465 172.539 102.465 -183.48 -287.605 172.539 -287.605 -658.622 GPRESSURE: 49726000 -259.83 22.8876 183.79 78.653 18.488 -251.752 85.9756 -472.301 -738.541 PRESSAVG: 49726000 -7.46928 -2.94096 -27.5434 -2.94096 28.0861 -37.8195 -27.5434 -37.8195 4.639 GPRESSAVG: 49726000 -8.27145 -0.679011 -26.7597 -3.69949 29.5476 -39.0636 -27.3996 -37.073 3.35801 TIMING: 49726000 CPU: 107066, 0.00968188/step Wall: 107066, 0.00968188/step, 0.736899 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49726000 1878.5928 10516.5574 6875.9329 95.0477 -81492.3065 686.2976 0.0000 0.0000 24374.1182 -37065.7600 309.7495 -61439.8782 -36885.9087 310.8771 -351.5879 -326.6279 350145.5774 8.4186 8.2114 PRESSURE: 49726500 -343.547 157.877 -313.893 157.877 -59.7171 -161.582 -313.893 -161.582 -381.74 GPRESSURE: 49726500 -224.066 191.08 -237.327 8.97485 -302.617 -18.565 -296.578 -182.311 -168.482 PRESSAVG: 49726500 45.78 52.414 10.1747 52.414 -81.796 -7.62012 10.1747 -7.62012 -17.969 GPRESSAVG: 49726500 45.66 52.6503 10.3915 53.9908 -85.1211 -7.7068 10.3665 -7.73934 -17.4565 TIMING: 49726500 CPU: 107071, 0.00968713/step Wall: 107071, 0.00968713/step, 0.735952 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49726500 1966.0851 10419.9880 6808.3367 89.9628 -81420.2033 519.5149 0.0000 0.0000 24207.4971 -37408.8187 307.6320 -61616.3158 -37232.6731 309.4697 -261.6682 -231.7217 351481.6037 -17.9950 -18.9725 PRESSURE: 49727000 294.739 -100.545 250.355 -100.545 -9.08628 249.543 250.355 249.543 409.13 GPRESSURE: 49727000 414.773 -278.038 83.0452 -5.97438 74.9911 230.602 200.925 149.206 260.334 PRESSAVG: 49727000 6.60137 9.07065 18.9517 9.07065 4.15551 3.34592 18.9517 3.34592 15.9162 GPRESSAVG: 49727000 6.34211 9.73537 17.536 9.94222 5.83131 2.2846 20.6175 2.94283 14.7907 TIMING: 49727000 CPU: 107075, 0.00965111/step Wall: 107075, 0.00965111/step, 0.731876 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49727000 1885.5778 10420.3015 6945.4752 86.5801 -81836.9215 799.7448 0.0000 0.0000 24273.3381 -37425.9040 308.4687 -61699.2421 -37246.9667 308.8855 231.5944 250.0326 351216.4065 8.8910 8.9880 LDB: ============= START OF LOAD BALANCING ============== 107081 LDB: ============== END OF LOAD BALANCING =============== 107081 LDB: =============== DONE WITH MIGRATION ================ 107081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107081 LDB: Largest compute 98 load 0.041955 is 12.7% of average load 0.329558 LDB: Average compute 0.012430 is 3.8% of average load 0.329558 LDB: TIME 107081 LOAD: AVG 0.329558 MAX 0.356562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107081 LOAD: AVG 0.329558 MAX 0.356562 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107081 LOAD: AVG 0.329558 MAX 0.348943 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107081 LDB: =============== DONE WITH MIGRATION ================ 107081 Info: useSync: 1 useProxySync: 0 PRESSURE: 49727500 161.424 374.214 602.81 374.214 412.558 145.187 602.81 145.187 498.953 GPRESSURE: 49727500 277.887 163.88 560.551 428.124 444.367 142.856 329.16 109.365 441.939 PRESSAVG: 49727500 81.5477 25.325 -14.7956 25.325 -6.14784 -32.5989 -14.7956 -32.5989 6.42143 GPRESSAVG: 49727500 83.2974 23.4336 -15.785 23.5367 -3.45924 -32.0333 -12.3839 -29.2009 7.70188 TIMING: 49727500 CPU: 107080, 0.00974499/step Wall: 107080, 0.00974499/step, 0.737642 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49727500 1923.8613 10369.5458 6876.6360 83.1224 -81994.5821 1004.7216 0.0000 0.0000 24599.5782 -37137.1168 312.6146 -61736.6950 -36958.8698 309.8109 357.6448 388.0641 349944.7082 27.2738 29.1800 PRESSURE: 49728000 -3.14637 60.7872 178.776 60.7872 242.77 -248.782 178.776 -248.782 246.811 GPRESSURE: 49728000 -71.8294 163.104 80.9114 -3.3976 299.058 -224.548 29.8302 59.0695 265.773 PRESSAVG: 49728000 43.5094 -0.154559 69.211 -0.154559 -33.7646 -3.82121 69.211 -3.82121 -15.7316 GPRESSAVG: 49728000 44.0297 -0.907219 70.8323 0.0992092 -35.2836 -1.85179 65.4942 -4.70683 -15.5571 TIMING: 49728000 CPU: 107085, 0.00973993/step Wall: 107085, 0.00973993/step, 0.735906 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49728000 1990.6413 10357.8412 6846.1167 83.8486 -81569.7744 770.9150 0.0000 0.0000 24393.3165 -37127.0951 309.9934 -61520.4116 -36947.9202 309.6034 162.1450 164.3338 350702.5582 -1.9956 -2.2703 PRESSURE: 49728500 99.8345 79.5503 44.3691 79.5503 -330.544 345.085 44.3691 345.085 -91.7084 GPRESSURE: 49728500 91.8898 -127.648 -5.28491 -25.2245 -242.154 351.827 174.418 228.313 -101.047 PRESSAVG: 49728500 24.1063 -71.5943 42.7873 -71.5943 -9.24196 -14.7828 42.7873 -14.7828 1.04013 GPRESSAVG: 49728500 23.5185 -73.8203 42.2509 -70.2625 -10.1639 -15.9546 43.4049 -13.538 2.20166 TIMING: 49728500 CPU: 107090, 0.00974926/step Wall: 107090, 0.00974926/step, 0.735257 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49728500 1970.6596 10437.2903 6891.0368 88.6660 -81293.6790 459.6129 0.0000 0.0000 24309.3891 -37137.0243 308.9269 -61446.4135 -36966.5039 309.7862 -107.4728 -83.7703 350505.3156 5.3015 5.1854 LDB: ============= START OF LOAD BALANCING ============== 107096 LDB: ============== END OF LOAD BALANCING =============== 107096 LDB: =============== DONE WITH MIGRATION ================ 107096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107096 LDB: Largest compute 91 load 0.044308 is 13.4% of average load 0.329780 LDB: Average compute 0.012424 is 3.8% of average load 0.329780 LDB: TIME 107096 LOAD: AVG 0.32978 MAX 0.349601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107096 LOAD: AVG 0.32978 MAX 0.349601 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107096 LOAD: AVG 0.32978 MAX 0.349119 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107097 LDB: =============== DONE WITH MIGRATION ================ 107097 Info: useSync: 1 useProxySync: 0 PRESSURE: 49729000 -137.904 -332.648 39.8388 -332.648 -602.231 -44.7362 39.8388 -44.7362 -620.589 GPRESSURE: 49729000 -82.016 -266.19 -147.723 -248.398 -587.714 -117.859 21.4108 -37.5086 -629.701 PRESSAVG: 49729000 27.7397 12.9656 36.8934 12.9656 -32.0863 21.9311 36.8934 21.9311 -33.9775 GPRESSAVG: 49729000 28.6306 13.6165 37.0159 13.3937 -30.7226 21.0463 35.0269 20.2133 -35.756 TIMING: 49729000 CPU: 107095, 0.00970849/step Wall: 107095, 0.00970849/step, 0.730834 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49729000 1923.6947 10538.6711 6824.6538 88.3011 -81293.1475 477.1904 0.0000 0.0000 24666.3717 -36774.2647 313.4635 -61440.6364 -36597.7038 310.7507 -453.5745 -433.1439 351555.1638 -12.7747 -12.6160 PRESSURE: 49729500 395.863 215.026 -132.893 215.026 271.777 222.52 -132.893 222.52 498.962 GPRESSURE: 49729500 282.391 219.03 -234.822 116.132 443.886 229.537 -75.764 153.624 504.953 PRESSAVG: 49729500 1.21882 61.9006 0.734548 61.9006 -38.655 -19.4372 0.734548 -19.4372 7.79587 GPRESSAVG: 49729500 0.785181 63.2716 3.49432 61.6776 -39.2976 -20.1042 0.551638 -19.0631 7.96638 TIMING: 49729500 CPU: 107100, 0.0096357/step Wall: 107100, 0.0096357/step, 0.724016 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49729500 1912.8432 10437.0954 6839.3187 94.3855 -81312.1029 646.1396 0.0000 0.0000 24484.0797 -36898.2408 311.1469 -61382.3205 -36719.9301 311.4005 388.8670 410.4100 350974.2375 -9.8801 -10.1820 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 267.21 -211.364 14.7482 -211.364 47.3119 -427.765 14.7482 -427.765 266.914 GPRESSURE: 49730000 291.469 -73.7741 20.0501 -256.705 70.5238 -401.88 30.7637 -521.176 184.142 PRESSAVG: 49730000 -36.2633 -11.0138 7.31609 -11.0138 -11.4992 -61.8345 7.31609 -61.8345 -0.364138 GPRESSAVG: 49730000 -35.894 -14.3381 7.53051 -10.6769 -12.0499 -61.2109 7.10984 -60.2695 -0.612469 TIMING: 49730000 CPU: 107105, 0.00968393/step Wall: 107105, 0.00968393/step, 0.726295 hours remaining, 3958.652344 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: 49730000 1852.2152 10538.4334 6869.8057 97.9748 -81046.2241 374.6262 0.0000 0.0000 24254.1986 -37058.9700 308.2255 -61313.1686 -36875.6794 309.9544 193.8120 182.0451 350216.9936 -16.0422 -16.1855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49730000 PRESSURE: 49730500 90.2926 108.239 -53.2587 108.239 -111.59 -101.198 -53.2587 -101.198 756.532 GPRESSURE: 49730500 111.957 201.414 -49.6632 125.804 -78.4703 -3.28927 -56.7518 -214.587 717.84 PRESSAVG: 49730500 -14.9513 -20.9598 39.4413 -20.9598 -18.9976 -48.9867 39.4413 -48.9867 -11.696 GPRESSAVG: 49730500 -15.997 -20.4257 38.9739 -20.2944 -18.8747 -49.0021 40.9115 -49.3306 -12.374 TIMING: 49730500 CPU: 107109, 0.00970627/step Wall: 107109, 0.00970626/step, 0.726622 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49730500 1973.0088 10537.5631 6863.9185 81.7736 -81763.3608 751.0446 0.0000 0.0000 24301.0834 -37254.9689 308.8213 -61556.0522 -37076.9706 309.8014 245.0784 250.4423 350539.9251 -15.2149 -15.7486 LDB: ============= START OF LOAD BALANCING ============== 107112 LDB: ============== END OF LOAD BALANCING =============== 107112 LDB: =============== DONE WITH MIGRATION ================ 107112 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107112 LDB: Largest compute 2527 load 0.041241 is 12.5% of average load 0.329647 LDB: Average compute 0.012434 is 3.8% of average load 0.329647 LDB: TIME 107112 LOAD: AVG 0.329647 MAX 0.354352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107112 LOAD: AVG 0.329647 MAX 0.354352 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107112 LOAD: AVG 0.329647 MAX 0.348804 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107112 LDB: =============== DONE WITH MIGRATION ================ 107112 Info: useSync: 1 useProxySync: 0 PRESSURE: 49731000 143.235 -243.802 -90.9453 -243.802 126.057 -201.128 -90.9453 -201.128 -221.143 GPRESSURE: 49731000 236.983 -280.318 -1.08817 -342.693 56.575 -102.324 -288.094 -217.277 -217.295 PRESSAVG: 49731000 -32.0385 -73.553 6.77772 -73.553 -4.34544 -94.6594 6.77772 -94.6594 -20.9434 GPRESSAVG: 49731000 -31.7682 -72.4153 6.25062 -73.1984 -2.17627 -95.699 5.96167 -93.5383 -19.7448 TIMING: 49731000 CPU: 107114, 0.00967786/step Wall: 107114, 0.00967787/step, 0.723152 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49731000 1882.4717 10429.4501 6874.8188 85.1698 -81603.0001 666.6321 0.0000 0.0000 24469.1452 -37195.3124 310.9571 -61664.4576 -37030.9048 310.0072 16.0497 25.4211 349712.8005 -19.1091 -17.8964 PRESSURE: 49731500 -408.654 -59.8787 181.387 -59.8787 -54.575 -64.7844 181.387 -64.7844 299.117 GPRESSURE: 49731500 -419.376 -261.938 65.206 -211.987 66.313 -87.1355 256.76 -158.628 299.325 PRESSAVG: 49731500 -56.8032 -22.3202 20.6094 -22.3202 49.2681 -41.1407 20.6094 -41.1407 14.6123 GPRESSAVG: 49731500 -57.583 -22.0526 20.3596 -20.7029 49.8512 -39.9979 21.9521 -42.111 14.2323 TIMING: 49731500 CPU: 107119, 0.00964398/step Wall: 107119, 0.00964398/step, 0.71928 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49731500 1954.6603 10458.8689 6887.4221 95.3007 -81322.8582 686.9158 0.0000 0.0000 24575.8631 -36663.8274 312.3133 -61239.6905 -36481.6008 310.8854 -54.7041 -17.9127 350442.2204 2.3591 2.1668 PRESSURE: 49732000 -227.36 64.4751 196.426 64.4751 -60.9414 -189.406 196.426 -189.406 -540.67 GPRESSURE: 49732000 -101.135 59.9686 366.942 74.7877 -98.6606 -183.556 102.461 -215.699 -611.869 PRESSAVG: 49732000 -105.702 -7.21836 86.2578 -7.21836 28.7151 -52.7048 86.2578 -52.7048 -7.59196 GPRESSAVG: 49732000 -105.529 -8.13728 87.2486 -6.62479 31.0352 -52.0697 85.6382 -51.6555 -6.14434 TIMING: 49732000 CPU: 107124, 0.00974159/step Wall: 107124, 0.00974159/step, 0.725207 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49732000 1940.4050 10499.3539 6819.3755 77.5791 -81306.9169 557.5833 0.0000 0.0000 24488.2080 -36924.4121 311.1993 -61412.6201 -36743.2161 311.7347 -276.3236 -270.5548 350844.4518 -28.1931 -26.8795 LDB: ============= START OF LOAD BALANCING ============== 107127 LDB: ============== END OF LOAD BALANCING =============== 107127 LDB: =============== DONE WITH MIGRATION ================ 107127 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107127 LDB: Largest compute 2527 load 0.044044 is 13.3% of average load 0.330681 LDB: Average compute 0.012452 is 3.8% of average load 0.330681 LDB: TIME 107127 LOAD: AVG 0.330681 MAX 0.361125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107127 LOAD: AVG 0.330681 MAX 0.361125 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107127 LOAD: AVG 0.330681 MAX 0.349741 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107127 LDB: =============== DONE WITH MIGRATION ================ 107127 Info: useSync: 1 useProxySync: 0 PRESSURE: 49732500 19.7299 175.702 322.834 175.702 -140.135 -147.323 322.834 -147.323 -653.048 GPRESSURE: 49732500 -84.4896 24.7282 180.379 -128.5 -175.508 59.0585 212.348 -203.706 -423.384 PRESSAVG: 49732500 -40.6314 -8.83163 32.0927 -8.83163 41.0512 9.0036 32.0927 9.0036 21.2157 GPRESSAVG: 49732500 -39.148 -8.97509 33.6423 -9.59001 40.329 9.79946 31.6222 8.24945 21.0269 TIMING: 49732500 CPU: 107129, 0.00974695/step Wall: 107129, 0.00974695/step, 0.724253 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49732500 1946.3333 10620.1081 6849.2493 88.2718 -81386.1700 482.8637 0.0000 0.0000 24353.7616 -37045.5821 309.4908 -61399.3437 -36870.9777 310.1413 -257.8178 -227.7939 349726.4862 7.2118 7.4026 PRESSURE: 49733000 151.243 -317.225 98.2039 -317.225 -417.065 -536.184 98.2039 -536.184 -118.404 GPRESSURE: 49733000 82.4717 -333.161 -81.9126 -113.537 -321.934 -671.943 23.7033 -658.723 -63.5353 PRESSAVG: 49733000 8.39934 -14.2243 22.2291 -14.2243 1.87914 6.32232 22.2291 6.32232 10.5066 GPRESSAVG: 49733000 8.07888 -13.544 23.6978 -12.6823 2.75034 5.93711 22.8575 7.35097 10.6202 TIMING: 49733000 CPU: 107134, 0.00971499/step Wall: 107134, 0.00971499/step, 0.720528 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49733000 1858.8112 10524.8424 6911.4632 89.9734 -81358.8818 597.1558 0.0000 0.0000 24614.0139 -36762.6220 312.7981 -61376.6359 -36588.8029 311.2452 -128.0754 -100.9994 350723.1967 6.9283 7.1498 PRESSURE: 49733500 -47.4212 30.534 -204.513 30.534 -510.647 630.71 -204.513 630.71 -64.6282 GPRESSURE: 49733500 -0.643854 279.027 -91.6847 -39.2589 -476.829 515.884 -195.281 496.725 -127.657 PRESSAVG: 49733500 2.58701 18.5986 31.4335 18.5986 6.78079 -37.6885 31.4335 -37.6885 22.5928 GPRESSAVG: 49733500 3.38588 18.9835 30.5814 18.7132 7.04779 -38.5705 28.6657 -36.7684 20.1828 TIMING: 49733500 CPU: 107139, 0.00970415/step Wall: 107139, 0.00970414/step, 0.718376 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49733500 1896.6780 10573.3579 6866.9530 79.6269 -81383.9548 486.4409 0.0000 0.0000 24317.7217 -37163.1764 309.0328 -61480.8981 -36995.8860 311.2500 -207.5654 -201.7100 350461.5116 10.6535 10.2055 LDB: ============= START OF LOAD BALANCING ============== 107143 LDB: ============== END OF LOAD BALANCING =============== 107143 LDB: =============== DONE WITH MIGRATION ================ 107143 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107143 LDB: Largest compute 77 load 0.042562 is 12.9% of average load 0.330699 LDB: Average compute 0.012502 is 3.8% of average load 0.330699 LDB: TIME 107143 LOAD: AVG 0.330699 MAX 0.353241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107143 LOAD: AVG 0.330699 MAX 0.353241 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107143 LOAD: AVG 0.330699 MAX 0.350321 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107143 LDB: =============== DONE WITH MIGRATION ================ 107143 Info: useSync: 1 useProxySync: 0 PRESSURE: 49734000 -257.186 6.19544 251.112 6.19544 -168.169 49.8742 251.112 49.8742 -377.331 GPRESSURE: 49734000 -255.961 163.902 188.277 74.421 -171.169 131.173 137.548 184.414 -305.899 PRESSAVG: 49734000 -20.7147 -24.4007 -15.3601 -24.4007 21.2417 -11.4292 -15.3601 -11.4292 -13.4655 GPRESSAVG: 49734000 -19.9836 -24.7812 -14.3413 -25.433 19.8377 -10.6748 -15.4485 -10.3383 -13.2877 TIMING: 49734000 CPU: 107143, 0.00977359/step Wall: 107143, 0.00977359/step, 0.72216 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49734000 1895.2972 10486.0796 6873.6599 88.1534 -81178.4300 258.4869 0.0000 0.0000 24423.3423 -37153.4106 310.3750 -61576.7529 -36977.9621 310.6925 -267.5622 -244.3431 349256.2981 -4.3128 -4.4779 PRESSURE: 49734500 -447.751 -213.195 -447.823 -213.195 -197.187 165.97 -447.823 165.97 -501.24 GPRESSURE: 49734500 -454.848 -177.676 -454.746 -301.649 -109.69 51.9395 -267.549 64.549 -479.011 PRESSAVG: 49734500 32.4822 -68.8227 -39.5952 -68.8227 -33.334 -20.1595 -39.5952 -20.1595 8.77502 GPRESSAVG: 49734500 31.4284 -66.8514 -40.5749 -68.3423 -33.274 -18.4309 -37.8195 -21.815 7.58278 TIMING: 49734500 CPU: 107148, 0.00964674/step Wall: 107148, 0.00964674/step, 0.711447 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49734500 1909.0680 10507.3307 6790.9080 85.5762 -81445.3076 517.7460 0.0000 0.0000 24506.4697 -37128.2089 311.4314 -61634.6786 -36931.9351 310.0262 -382.0592 -347.8496 350110.2305 2.6410 1.9124 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 -177.589 -225.937 -113.92 -225.937 -124.967 -370.273 -113.92 -370.273 -90.0348 GPRESSURE: 49735000 -208.76 -212.473 75.0701 -357.098 -99.6717 -219.624 -150.051 -425.122 -46.2263 PRESSAVG: 49735000 43.2595 -51.1804 8.92871 -51.1804 2.01684 -73.8619 8.92871 -73.8619 -0.0554348 GPRESSAVG: 49735000 44.378 -52.3133 8.73382 -50.206 0.498998 -73.0624 7.08422 -72.2906 -0.323851 TIMING: 49735000 CPU: 107153, 0.00970927/step Wall: 107153, 0.00970927/step, 0.71471 hours remaining, 3958.652344 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: 49735000 1945.4566 10491.2015 6842.4698 87.4761 -81635.4720 634.6629 0.0000 0.0000 24302.9483 -37331.2568 308.8450 -61634.2051 -37158.2204 309.0497 -130.8636 -118.2195 349928.3334 15.0736 14.8511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49735000 LDB: ============= START OF LOAD BALANCING ============== 107158 LDB: ============== END OF LOAD BALANCING =============== 107158 LDB: =============== DONE WITH MIGRATION ================ 107158 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107159 LDB: Largest compute 2612 load 0.042508 is 12.9% of average load 0.330501 LDB: Average compute 0.012456 is 3.8% of average load 0.330501 LDB: TIME 107159 LOAD: AVG 0.330501 MAX 0.363648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107159 LOAD: AVG 0.330501 MAX 0.363648 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107159 LOAD: AVG 0.330501 MAX 0.349867 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107159 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 107159 PRESSURE: 49735500 -351.766 -294.993 -138.868 -294.993 -433.707 -48.0168 -138.868 -48.0168 -134.795 GPRESSURE: 49735500 -308.971 -374.646 -150.723 -266.936 -284.718 -188.312 -54.8507 2.83223 -248.862 PRESSAVG: 49735500 38.0624 -43.5231 45.0276 -43.5231 -50.8492 -48.9944 45.0276 -48.9944 2.09023 GPRESSAVG: 49735500 37.8407 -44.2177 44.9323 -43.3359 -50.0856 -50.1492 48.1742 -46.773 0.583154 TIMING: 49735500 CPU: 107158, 0.00973331/step Wall: 107158, 0.00973331/step, 0.715128 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49735500 1882.9803 10467.8195 6862.5873 94.2264 -81799.4085 680.0334 0.0000 0.0000 24359.7385 -37452.0231 309.5667 -61811.7616 -37262.9685 308.8529 -306.7560 -280.8503 349889.9375 -3.5655 -3.8872 PRESSURE: 49736000 355.912 302.973 -110.784 302.973 -66.4575 -136.876 -110.784 -136.876 19.5648 GPRESSURE: 49736000 217.367 320.433 -186.479 179.361 40.4559 -203.925 -295.488 -45.1468 54.2275 PRESSAVG: 49736000 8.53334 0.653282 29.4974 0.653282 6.56602 -7.3327 29.4974 -7.3327 4.01262 GPRESSAVG: 49736000 7.81054 -0.266963 31.4215 1.44703 4.59301 -5.07843 26.1173 -7.12606 5.34441 TIMING: 49736000 CPU: 107163, 0.00969911/step Wall: 107163, 0.00969911/step, 0.711268 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49736000 1875.8506 10478.5733 6886.9593 87.8403 -81588.9177 704.7470 0.0000 0.0000 24318.0388 -37236.9085 309.0368 -61554.9473 -37053.5595 309.5526 103.0065 104.0168 349973.7165 6.3707 5.9160 PRESSURE: 49736500 -194.769 -128.896 212.695 -128.896 -121.299 -95.2624 212.695 -95.2624 -220.767 GPRESSURE: 49736500 -266.775 -166.002 285.043 -190.523 -72.3561 16.9015 213.831 -49.9886 -189.61 PRESSAVG: 49736500 21.8374 -36.3217 11.2963 -36.3217 -6.32103 -34.3948 11.2963 -34.3948 4.40229 GPRESSAVG: 49736500 20.7442 -34.8847 12.9313 -35.8787 -7.59013 -33.3019 11.6229 -32.3329 3.08528 TIMING: 49736500 CPU: 107168, 0.00967129/step Wall: 107168, 0.00967129/step, 0.707885 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49736500 1944.4887 10529.1588 6842.1386 84.6786 -81105.7108 427.6682 0.0000 0.0000 24466.2307 -36811.3472 310.9200 -61277.5778 -36642.4309 310.8481 -178.9449 -176.2470 351942.8736 6.6396 5.4131 LDB: ============= START OF LOAD BALANCING ============== 107174 LDB: ============== END OF LOAD BALANCING =============== 107174 LDB: =============== DONE WITH MIGRATION ================ 107174 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107174 LDB: Largest compute 2463 load 0.044892 is 13.5% of average load 0.331542 LDB: Average compute 0.012431 is 3.7% of average load 0.331542 LDB: TIME 107174 LOAD: AVG 0.331542 MAX 0.361013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107174 LOAD: AVG 0.331542 MAX 0.361013 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107174 LOAD: AVG 0.331542 MAX 0.350824 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107174 LDB: =============== DONE WITH MIGRATION ================ 107174 Info: useSync: 1 useProxySync: 0 PRESSURE: 49737000 125.073 -112.42 -28.9815 -112.42 397.01 -116.444 -28.9815 -116.444 358.135 GPRESSURE: 49737000 194.748 -186.236 -178.285 -197.975 384.65 -7.70255 170.637 -341.779 371.074 PRESSAVG: 49737000 -0.967582 -91.2145 -23.5901 -91.2145 14.6055 10.5849 -23.5901 10.5849 -11.85 GPRESSAVG: 49737000 -2.44745 -91.6586 -25.1394 -91.8905 14.5524 10.5422 -21.4143 8.37232 -11.5017 TIMING: 49737000 CPU: 107172, 0.00964701/step Wall: 107172, 0.00964701/step, 0.704768 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49737000 1882.9203 10349.7266 6873.7007 78.8248 -81585.3866 907.5523 0.0000 0.0000 24477.3905 -37015.2714 311.0619 -61492.6619 -36827.6623 311.5241 293.4062 316.8242 351164.0471 0.5960 0.2011 PRESSURE: 49737500 390.67 -359.264 -2.81074 -359.264 21.9972 36.1885 -2.81074 36.1885 739.582 GPRESSURE: 49737500 394.103 -238.417 61.0971 -241.917 8.80102 101.087 -2.3152 128.494 784.799 PRESSAVG: 49737500 16.4368 -66.7468 23.9936 -66.7468 -18.3061 -8.53006 23.9936 -8.53006 -7.85429 GPRESSAVG: 49737500 16.8477 -66.8139 22.8374 -65.5038 -18.0538 -8.08839 23.2395 -7.54245 -7.15337 TIMING: 49737500 CPU: 107177, 0.00967097/step Wall: 107177, 0.00967096/step, 0.705174 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49737500 1882.1433 10512.2142 6805.0636 84.6224 -81936.6576 1070.3700 0.0000 0.0000 24668.9220 -36913.3220 313.4959 -61582.2441 -36741.6793 310.4540 384.0831 395.9011 349888.0102 -3.2412 -2.7865 PRESSURE: 49738000 422.147 253.406 -173.603 253.406 442.78 217.22 -173.603 217.22 340.69 GPRESSURE: 49738000 519.231 333.853 -141.07 184.389 443.89 137.144 -325.54 228.429 323.533 PRESSAVG: 49738000 3.52747 -50.511 -21.0788 -50.511 -39.8385 -9.00669 -21.0788 -9.00669 18.6717 GPRESSAVG: 49738000 2.2171 -50.7108 -19.577 -52.021 -38.9613 -11.6152 -21.4927 -7.57366 18.7581 TIMING: 49738000 CPU: 107182, 0.00960525/step Wall: 107182, 0.00960525/step, 0.699049 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49738000 1928.5304 10506.0500 6838.7678 98.0710 -81917.0333 992.3917 0.0000 0.0000 24161.2662 -37391.9562 307.0445 -61553.2224 -37219.6345 310.1799 401.8723 428.8846 350729.9365 -5.8798 -5.9953 PRESSURE: 49738500 288.561 -150.608 -388.045 -150.608 161.718 111.95 -388.045 111.95 642.055 GPRESSURE: 49738500 122.789 -74.613 -569.839 -333.388 338.444 131.13 -332.621 40.3291 720.83 PRESSAVG: 49738500 -10.2404 -49.2337 -37.5205 -49.2337 33.0789 -21.4723 -37.5205 -21.4723 2.20225 GPRESSAVG: 49738500 -9.7427 -48.7587 -39.1214 -48.8061 32.2445 -20.3844 -37.6287 -22.1796 3.27687 TIMING: 49738500 CPU: 107187, 0.00972007/step Wall: 107187, 0.00972007/step, 0.706055 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49738500 1891.2353 10525.6145 6843.7438 86.7948 -81412.3777 549.1647 0.0000 0.0000 24212.8163 -37303.0083 307.6996 -61515.8247 -37121.5246 308.4758 364.1113 394.0211 349602.7815 8.3469 8.5929 LDB: ============= START OF LOAD BALANCING ============== 107189 LDB: ============== END OF LOAD BALANCING =============== 107189 LDB: =============== DONE WITH MIGRATION ================ 107189 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107190 LDB: Largest compute 2515 load 0.043741 is 13.2% of average load 0.330481 LDB: Average compute 0.012461 is 3.8% of average load 0.330481 LDB: TIME 107190 LOAD: AVG 0.330481 MAX 0.354931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107190 LOAD: AVG 0.330481 MAX 0.354931 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107190 LOAD: AVG 0.330481 MAX 0.349927 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107190 LDB: =============== DONE WITH MIGRATION ================ 107190 Info: useSync: 1 useProxySync: 0 PRESSURE: 49739000 104.942 -59.734 198.893 -59.734 -86.8144 134.307 198.893 134.307 -150.968 GPRESSURE: 49739000 4.83536 -155.397 113.925 -6.79393 -2.09843 87.8837 332.525 248.478 -123.075 PRESSAVG: 49739000 -31.0868 -16.7735 -21.6637 -16.7735 55.3684 -37.8975 -21.6637 -37.8975 15.6363 GPRESSAVG: 49739000 -30.6265 -17.4351 -19.1128 -17.1847 55.5515 -38.4922 -22.9528 -38.6026 14.7394 TIMING: 49739000 CPU: 107192, 0.00979114/step Wall: 107192, 0.00979114/step, 0.709858 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49739000 1950.0111 10524.1937 6822.9462 92.7006 -81683.4895 757.0216 0.0000 0.0000 24313.9083 -37222.7080 308.9843 -61536.6163 -37042.5312 310.6596 -44.2801 -40.1126 350506.2281 13.3059 13.2215 PRESSURE: 49739500 122.898 -137.771 -396.488 -137.771 -467.327 -82.7383 -396.488 -82.7383 236.525 GPRESSURE: 49739500 93.4016 86.0312 -341.032 -74.4194 -409.683 11.1294 -530.58 -226.346 222.619 PRESSAVG: 49739500 40.9461 -58.3585 -63.5818 -58.3585 16.068 1.41865 -63.5818 1.41865 24.6136 GPRESSAVG: 49739500 42.1385 -57.6292 -64.5739 -59.0431 15.2431 2.0249 -62.6751 1.09122 24.6418 TIMING: 49739500 CPU: 107197, 0.00973549/step Wall: 107197, 0.00973549/step, 0.704471 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49739500 1901.8534 10358.7847 6832.8295 81.4703 -81523.4984 838.2211 0.0000 0.0000 24083.9342 -37426.4051 306.0618 -61510.3393 -37254.0815 308.9665 -35.9681 -31.2210 350080.3825 27.2092 27.3411 PRESSURE: 49740000 -525.754 -38.5511 114.386 -38.5511 -63.7725 -46.1499 114.386 -46.1499 50.3475 GPRESSURE: 49740000 -545.062 28.0009 219.22 -361.215 -89.5205 144.778 317.837 -52.4596 68.9942 PRESSAVG: 49740000 61.8797 -50.0958 43.1943 -50.0958 4.48864 -2.92816 43.1943 -2.92816 58.2601 GPRESSAVG: 49740000 61.0436 -49.0696 42.1595 -51.5554 3.72192 -3.37197 43.4321 -0.933095 59.6234 TIMING: 49740000 CPU: 107202, 0.00978601/step Wall: 107202, 0.00978601/step, 0.706767 hours remaining, 3958.652344 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: 49740000 1878.9970 10440.4961 6821.3918 75.9475 -81707.1533 569.5829 0.0000 0.0000 24578.8077 -37341.9302 312.3507 -61920.7379 -37142.6798 309.3779 -179.7262 -188.5296 349905.5250 41.5428 41.4630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49740000 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 LDB: ============= START OF LOAD BALANCING ============== 107205 LDB: ============== END OF LOAD BALANCING =============== 107205 LDB: =============== DONE WITH MIGRATION ================ 107205 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107205 LDB: Largest compute 2463 load 0.041785 is 12.7% of average load 0.328536 LDB: Average compute 0.012440 is 3.8% of average load 0.328536 LDB: TIME 107205 LOAD: AVG 0.328536 MAX 0.3481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107205 LOAD: AVG 0.328536 MAX 0.3481 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107205 LOAD: AVG 0.328536 MAX 0.34712 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107205 LDB: =============== DONE WITH MIGRATION ================ 107205 Info: useSync: 1 useProxySync: 0 PRESSURE: 49740500 -136.93 -23.2947 -532.355 -23.2947 -189.954 -159.509 -532.355 -159.509 382.385 GPRESSURE: 49740500 -133.92 -127.192 -602.245 74.5306 -46.9405 20.8841 -517.85 -61.8547 303.894 PRESSAVG: 49740500 14.2948 -63.5283 -35.4919 -63.5283 -21.2451 46.9644 -35.4919 46.9644 -5.63941 GPRESSAVG: 49740500 14.4119 -63.9623 -31.5715 -63.3533 -22.0892 46.2849 -36.9088 45.0651 -5.16698 TIMING: 49740500 CPU: 107207, 0.00982973/step Wall: 107207, 0.00982972/step, 0.708559 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49740500 1828.7391 10454.5644 6856.9399 90.1201 -81848.2611 813.6324 0.0000 0.0000 24236.0730 -37568.1922 307.9952 -61804.2651 -37392.7386 308.6968 18.5005 41.0112 350253.1120 -4.1966 -4.2814 PRESSURE: 49741000 224.291 40.3708 126.632 40.3708 411.482 -408.277 126.632 -408.277 219.967 GPRESSURE: 49741000 260.55 24.8228 72.1803 94.6419 327.424 -312.507 56.2465 -366.709 266.766 PRESSAVG: 49741000 35.9027 -65.7488 0.571266 -65.7488 6.20733 -34.7078 0.571266 -34.7078 15.189 GPRESSAVG: 49741000 34.497 -64.5296 -2.13269 -65.821 6.84859 -34.2 -0.385421 -36.3664 15.3193 TIMING: 49741000 CPU: 107211, 0.00972654/step Wall: 107211, 0.00972654/step, 0.699771 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49741000 1970.7476 10445.6482 6897.4073 96.1933 -82018.2360 859.9137 0.0000 0.0000 24245.4020 -37502.9240 308.1137 -61748.3260 -37329.4747 308.4637 285.2465 284.9132 350887.8336 19.0997 18.8883 PRESSURE: 49741500 -574.576 24.1197 162.679 24.1197 -241.478 189.584 162.679 189.584 -176.65 GPRESSURE: 49741500 -474.845 201.808 60.5174 28.7302 -141.869 57.4477 227.473 203.911 -255.544 PRESSAVG: 49741500 16.5817 -50.7975 -14.356 -50.7975 -22.0817 -29.6411 -14.356 -29.6411 10.0984 GPRESSAVG: 49741500 17.9303 -49.2036 -13.5751 -51.6269 -22.1483 -28.5717 -13.5246 -30.4272 9.31728 TIMING: 49741500 CPU: 107216, 0.00969499/step Wall: 107216, 0.00969499/step, 0.696154 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49741500 1909.7362 10419.8481 6842.6569 88.7371 -81363.4744 469.8789 0.0000 0.0000 24273.7445 -37358.8727 308.4739 -61632.6172 -37175.8960 309.8813 -330.9015 -290.7527 350649.4442 1.5328 1.6997 LDB: ============= START OF LOAD BALANCING ============== 107220 LDB: ============== END OF LOAD BALANCING =============== 107220 LDB: =============== DONE WITH MIGRATION ================ 107220 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107221 LDB: Largest compute 2631 load 0.043633 is 13.2% of average load 0.330632 LDB: Average compute 0.012464 is 3.8% of average load 0.330632 LDB: TIME 107221 LOAD: AVG 0.330632 MAX 0.356373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107221 LOAD: AVG 0.330632 MAX 0.356373 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107221 LOAD: AVG 0.330632 MAX 0.349618 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107221 LDB: =============== DONE WITH MIGRATION ================ 107221 Info: useSync: 1 useProxySync: 0 PRESSURE: 49742000 -242.155 464.61 -169.458 464.61 309.019 -51.0231 -169.458 -51.0231 57.5795 GPRESSURE: 49742000 -282.097 377.269 -249.718 423.341 263.791 -188.141 -189.063 -2.98786 175.576 PRESSAVG: 49742000 -15.7085 -13.7441 22.0244 -13.7441 16.7278 -45.5153 22.0244 -45.5153 18.2073 GPRESSAVG: 49742000 -15.13 -16.0629 21.8603 -11.7864 15.6428 -45.0121 24.5067 -46.8176 19.1413 TIMING: 49742000 CPU: 107221, 0.00979109/step Wall: 107221, 0.00979109/step, 0.701695 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49742000 1952.5318 10436.7631 6850.8596 90.3092 -82021.4446 877.9968 0.0000 0.0000 24463.4263 -37349.5579 310.8844 -61812.9841 -37166.6178 308.9580 41.4810 52.4235 349685.8486 6.4089 6.5514 PRESSURE: 49742500 -127.858 88.8045 -76.3415 88.8045 101.627 -17.9416 -76.3415 -17.9416 -390.025 GPRESSURE: 49742500 -170.805 98.93 5.03444 -35.7479 278.719 -20.0435 -175.103 -96.8728 -505.963 PRESSAVG: 49742500 -11.2457 70.2339 -6.48047 70.2339 19.956 1.56482 -6.48047 1.56482 -1.61777 GPRESSAVG: 49742500 -12.4053 72.5091 -3.85521 69.8563 18.3063 2.06982 -7.30757 4.00729 -1.97025 TIMING: 49742500 CPU: 107226, 0.00967919/step Wall: 107226, 0.00967919/step, 0.692331 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49742500 1908.3158 10517.8305 6894.1040 93.7662 -81589.0941 605.3631 0.0000 0.0000 24409.4963 -37160.2182 310.1991 -61569.7146 -36979.7575 309.1388 -138.7521 -132.6831 350873.7307 2.3642 1.3103 PRESSURE: 49743000 -450.039 -48.3125 163.013 -48.3125 -460.003 275.082 163.013 275.082 369.558 GPRESSURE: 49743000 -415.474 -105.542 76.2303 -77.1411 -371.508 250.557 76.8198 253.713 328.808 PRESSAVG: 49743000 -49.1231 55.3192 -6.92849 55.3192 2.93636 -59.2792 -6.92849 -59.2792 -7.79428 GPRESSAVG: 49743000 -47.4609 51.0773 -5.02781 57.3508 2.69317 -58.487 -4.79049 -60.3352 -7.03148 TIMING: 49743000 CPU: 107231, 0.00971842/step Wall: 107231, 0.00971842/step, 0.693787 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49743000 1905.3325 10364.6440 6872.5325 97.8788 -81517.1542 584.4541 0.0000 0.0000 24474.8043 -37217.5079 311.0290 -61692.3123 -37035.9024 308.4608 -180.1614 -152.7248 351290.4020 -17.9937 -17.2664 LDB: ============= START OF LOAD BALANCING ============== 107236 LDB: ============== END OF LOAD BALANCING =============== 107236 LDB: =============== DONE WITH MIGRATION ================ 107236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107236 LDB: Largest compute 129 load 0.044203 is 13.4% of average load 0.328835 LDB: Average compute 0.012462 is 3.8% of average load 0.328835 LDB: TIME 107236 LOAD: AVG 0.328835 MAX 0.352252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107236 LOAD: AVG 0.328835 MAX 0.352252 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107236 LOAD: AVG 0.328835 MAX 0.347886 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107236 LDB: =============== DONE WITH MIGRATION ================ 107236 Info: useSync: 1 useProxySync: 0 PRESSURE: 49743500 0.755682 516.212 21.5838 516.212 75.7731 -113.242 21.5838 -113.242 -273.006 GPRESSURE: 49743500 -34.4677 353.861 84.775 437.88 164.123 -38.4021 89.4958 -171.892 -232.98 PRESSAVG: 49743500 -54.2914 -6.53974 -17.7892 -6.53974 67.5468 -27.5275 -17.7892 -27.5275 33.3742 GPRESSAVG: 49743500 -52.3399 -5.84831 -16.9934 -7.83562 66.1547 -27.2277 -18.1686 -28.4733 33.1398 TIMING: 49743500 CPU: 107236, 0.00974217/step Wall: 107236, 0.00974217/step, 0.694129 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49743500 1945.8973 10501.8717 6870.3941 94.2178 -81724.7821 687.3324 0.0000 0.0000 24432.3712 -37192.6976 310.4898 -61625.0688 -37021.8324 309.9321 -65.4924 -34.4417 350221.8078 15.5432 15.6515 PRESSURE: 49744000 -347.8 235.882 40.8812 235.882 -61.1095 -348.307 40.8812 -348.307 195.916 GPRESSURE: 49744000 -227.638 151.428 128.967 186.466 -82.4049 -313.124 17.6548 -156.038 158.83 PRESSAVG: 49744000 4.48254 38.423 19.2681 38.423 -38.3561 -74.1289 19.2681 -74.1289 0.207641 GPRESSAVG: 49744000 2.18821 37.6686 19.7132 38.4318 -38.8627 -74.3628 18.7793 -75.2131 0.38374 TIMING: 49744000 CPU: 107241, 0.00974176/step Wall: 107241, 0.00974176/step, 0.692747 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49744000 1909.9659 10399.1001 6884.9674 88.9821 -81482.9241 630.3110 0.0000 0.0000 24473.3100 -37096.2876 311.0100 -61569.5977 -36900.1544 310.4911 -70.9975 -50.4043 350564.6481 -11.2220 -12.0969 PRESSURE: 49744500 270.127 448.399 -91.6941 448.399 -37.3653 -328.991 -91.6941 -328.991 353.987 GPRESSURE: 49744500 488.815 309.334 -28.6231 445.445 -159.735 -162.648 106.165 -222.863 271.295 PRESSAVG: 49744500 -49.6016 37.0186 -76.7443 37.0186 58.8127 18.1278 -76.7443 18.1278 0.633464 GPRESSAVG: 49744500 -49.5317 36.2159 -77.6531 37.7846 58.3105 18.5581 -77.7336 18.4229 -1.08649 TIMING: 49744500 CPU: 107245, 0.00967254/step Wall: 107245, 0.00967254/step, 0.686481 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49744500 1907.3622 10470.0426 6870.4639 78.5838 -81626.1300 724.3182 0.0000 0.0000 24120.0096 -37455.3498 306.5202 -61575.3593 -37288.2753 309.3470 195.5830 200.1250 349429.4197 3.2815 2.5641 LDB: ============= START OF LOAD BALANCING ============== 107252 LDB: ============== END OF LOAD BALANCING =============== 107252 LDB: =============== DONE WITH MIGRATION ================ 107252 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107252 LDB: Largest compute 2606 load 0.043927 is 13.3% of average load 0.330339 LDB: Average compute 0.012429 is 3.8% of average load 0.330339 LDB: TIME 107252 LOAD: AVG 0.330339 MAX 0.359771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107252 LOAD: AVG 0.330339 MAX 0.359771 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107252 LOAD: AVG 0.330339 MAX 0.34971 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107252 LDB: =============== DONE WITH MIGRATION ================ 107252 Info: useSync: 1 useProxySync: 0 PRESSURE: 49745000 395.978 82.0852 -20.2665 82.0852 -36.9736 297.341 -20.2665 297.341 -703.522 GPRESSURE: 49745000 409.604 184.009 4.98112 254.368 -101.18 262.366 -155.57 439.927 -522.259 PRESSAVG: 49745000 9.89395 32.0511 -72.4986 32.0511 -13.2601 -10.6704 -72.4986 -10.6704 3.55815 GPRESSAVG: 49745000 10.0741 32.0886 -71.5734 31.4648 -11.7925 -10.1021 -73.1925 -10.5584 3.06304 TIMING: 49745000 CPU: 107250, 0.00981424/step Wall: 107250, 0.00981425/step, 0.695176 hours remaining, 3958.652344 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: 49745000 1945.7837 10518.0222 6845.3072 88.5495 -81680.5134 625.7695 0.0000 0.0000 24288.7938 -37368.2875 308.6652 -61657.0813 -37195.2177 308.9113 -114.8390 -71.2782 351176.5971 0.0640 0.4482 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 445.525 210.375 187.928 210.375 33.8482 380.667 187.928 380.667 178.569 GPRESSURE: 49745500 298.771 176.307 56.4961 166.265 122.371 403.718 224.835 327.324 341.427 PRESSAVG: 49745500 29.9312 28.9584 -8.41699 28.9584 -8.21165 -2.14901 -8.41699 -2.14901 24.1223 GPRESSAVG: 49745500 31.4803 30.7936 -9.51121 27.283 -8.63852 -3.45621 -8.97442 -2.88776 25.1655 TIMING: 49745500 CPU: 107255, 0.00970394/step Wall: 107255, 0.00970394/step, 0.686015 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49745500 1942.0020 10326.1746 6882.2101 98.1741 -81743.0781 850.3904 0.0000 0.0000 24316.6306 -37327.4963 309.0189 -61644.1270 -37148.8843 309.1050 219.3138 254.1894 350775.3498 15.2806 16.0024 PRESSURE: 49746000 -280.254 203.506 -132.672 203.506 221.548 -25.5803 -132.672 -25.5803 -136.009 GPRESSURE: 49746000 -82.7613 221.533 -216.117 133.573 182.185 60.7255 -82.5695 66.3501 -218.946 PRESSAVG: 49746000 35.8589 -3.14977 -14.641 -3.14977 -13.0256 -8.46043 -14.641 -8.46043 -20.6929 GPRESSAVG: 49746000 35.9161 -3.16168 -14.408 -2.99079 -14.0418 -9.99998 -13.0195 -8.35652 -19.9958 TIMING: 49746000 CPU: 107260, 0.00968885/step Wall: 107260, 0.00968885/step, 0.683602 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49746000 1876.2442 10411.5666 6886.0267 94.3276 -81805.7012 963.1956 0.0000 0.0000 24336.8519 -37237.4886 309.2759 -61574.3405 -37063.8131 308.6312 -64.9052 -39.8407 351408.4048 0.7135 0.6262 PRESSURE: 49746500 -42.8426 -254.491 199.036 -254.491 289.042 58.6309 199.036 58.6309 -117.262 GPRESSURE: 49746500 -78.9729 -216.233 175.131 -304.884 350.939 187.897 147.54 48.9277 -71.4135 PRESSAVG: 49746500 -7.96922 5.89952 -30.8417 5.89952 19.2206 -25.868 -30.8417 -25.868 4.52377 GPRESSAVG: 49746500 -8.65177 5.02673 -30.4116 8.48417 19.8722 -26.4435 -32.7531 -27.423 5.70679 TIMING: 49746500 CPU: 107265, 0.00973515/step Wall: 107265, 0.00973515/step, 0.685517 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49746500 1953.8885 10323.0708 6817.5824 93.1940 -81291.5323 605.3103 0.0000 0.0000 24513.5543 -36984.9320 311.5214 -61498.4863 -36812.0948 308.8908 42.9793 66.8508 351550.0275 5.2584 5.6424 LDB: ============= START OF LOAD BALANCING ============== 107267 LDB: ============== END OF LOAD BALANCING =============== 107267 LDB: =============== DONE WITH MIGRATION ================ 107267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107267 LDB: Largest compute 2515 load 0.043819 is 13.3% of average load 0.329130 LDB: Average compute 0.012376 is 3.8% of average load 0.329130 LDB: TIME 107267 LOAD: AVG 0.32913 MAX 0.350085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107267 LOAD: AVG 0.32913 MAX 0.350085 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107267 LOAD: AVG 0.32913 MAX 0.348085 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107267 LDB: =============== DONE WITH MIGRATION ================ 107267 Info: useSync: 1 useProxySync: 0 PRESSURE: 49747000 -879.915 250.936 154.968 250.936 158.871 -163.402 154.968 -163.402 -88.824 GPRESSURE: 49747000 -767.627 246.449 174.001 195.853 102.7 -162.658 -55.3027 -294.011 -124.572 PRESSAVG: 49747000 -92.1751 -16.7146 -76.1035 -16.7146 73.2945 11.2071 -76.1035 11.2071 -6.1153 GPRESSAVG: 49747000 -93.0765 -16.4146 -77.3731 -13.9126 72.6057 12.0985 -74.3496 12.5347 -5.79458 TIMING: 49747000 CPU: 107270, 0.00970583/step Wall: 107270, 0.00970583/step, 0.682104 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49747000 1931.3613 10521.4435 6874.2064 93.0967 -81374.6224 730.3942 0.0000 0.0000 24282.3468 -36941.7735 308.5832 -61224.1204 -36768.7819 309.7782 -269.9559 -263.1662 352380.8026 -8.3319 -8.7551 PRESSURE: 49747500 153.697 72.525 406.529 72.525 -398.553 -133.607 406.529 -133.607 -251.283 GPRESSURE: 49747500 88.5536 73.806 255.806 56.5077 -215.975 -25.964 471.719 -277.03 -282.548 PRESSAVG: 49747500 -113.294 9.1081 27.1028 9.1081 62.6099 -65.3175 27.1028 -65.3175 2.38015 GPRESSAVG: 49747500 -114.979 9.24314 28.6748 9.75082 61.2548 -62.6453 27.675 -64.4934 1.86744 TIMING: 49747500 CPU: 107275, 0.00967425/step Wall: 107275, 0.00967425/step, 0.678541 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49747500 1923.9507 10432.3704 6854.0944 90.1772 -81449.0029 709.3720 0.0000 0.0000 24354.3798 -37084.6584 309.4986 -61439.0382 -36895.1638 309.9499 -165.3796 -136.6566 351178.8979 -16.1014 -17.2856 PRESSURE: 49748000 392.06 -422.755 173.121 -422.755 305.988 -251.019 173.121 -251.019 -86.68 GPRESSURE: 49748000 415.206 -253.973 207.577 -479.154 357.79 -406.676 -59.9567 -133.942 -59.4838 PRESSAVG: 49748000 10.4217 -21.6068 19.2944 -21.6068 -10.3192 -117.027 19.2944 -117.027 34.4983 GPRESSAVG: 49748000 11.0302 -19.3825 18.0982 -22.1462 -11.5956 -119.191 20.8343 -118.709 34.5361 TIMING: 49748000 CPU: 107279, 0.00972687/step Wall: 107279, 0.00972687/step, 0.680881 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49748000 1923.8347 10659.0580 6919.9558 79.1205 -81832.7585 798.4908 0.0000 0.0000 24435.0324 -37017.2664 310.5236 -61452.2988 -36838.4754 311.2359 203.7893 237.8372 350198.4881 11.5336 11.3236 LDB: ============= START OF LOAD BALANCING ============== 107283 LDB: ============== END OF LOAD BALANCING =============== 107283 LDB: =============== DONE WITH MIGRATION ================ 107283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107283 LDB: Largest compute 2527 load 0.042650 is 12.9% of average load 0.329876 LDB: Average compute 0.012501 is 3.8% of average load 0.329876 LDB: TIME 107283 LOAD: AVG 0.329876 MAX 0.351789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107283 LOAD: AVG 0.329876 MAX 0.351789 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107283 LOAD: AVG 0.329876 MAX 0.349121 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107283 LDB: =============== DONE WITH MIGRATION ================ 107283 Info: useSync: 1 useProxySync: 0 PRESSURE: 49748500 20.5926 137.837 -164.731 137.837 -218.312 -214.206 -164.731 -214.206 139.557 GPRESSURE: 49748500 -169.122 288.477 -223.411 -8.169 -107.016 -251.276 -296.873 -334.848 203.853 PRESSAVG: 49748500 -10.3522 1.08394 24.2554 1.08394 13.4524 -59.3121 24.2554 -59.3121 6.1548 GPRESSAVG: 49748500 -9.73409 -0.899999 26.2912 0.838264 13.7555 -57.6041 23.1895 -60.685 6.57336 TIMING: 49748500 CPU: 107284, 0.00972039/step Wall: 107284, 0.00972039/step, 0.679077 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49748500 1869.3976 10542.3721 6856.7318 95.3201 -81615.1419 846.1194 0.0000 0.0000 24445.2175 -36959.9835 310.6530 -61405.2009 -36789.9805 310.8701 -19.3874 -24.0951 351052.6870 3.0850 3.5316 PRESSURE: 49749000 -618.946 -179.173 90.8155 -179.173 244.836 -39.0484 90.8155 -39.0484 244.963 GPRESSURE: 49749000 -480.495 -105.616 32.5164 -3.51091 167.693 -101.262 19.2163 182.639 210.684 PRESSAVG: 49749000 -3.05567 45.2147 -7.12971 45.2147 -8.82887 -13.1885 -7.12971 -13.1885 10.2336 GPRESSAVG: 49749000 -3.20574 44.8221 -7.22559 44.9869 -10.7186 -14.0484 -6.01187 -11.8259 10.3256 TIMING: 49749000 CPU: 107289, 0.00970422/step Wall: 107289, 0.00970422/step, 0.6766 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49749000 1947.4231 10435.2944 6890.1509 79.8242 -81752.9298 872.2085 0.0000 0.0000 24722.9441 -36805.0847 314.1824 -61528.0288 -36617.9321 310.9288 -43.0489 -34.0394 350340.6951 -0.5503 -1.1996 PRESSURE: 49749500 404.763 -317.628 -180.401 -317.628 -34.5846 -578.803 -180.401 -578.803 -433.615 GPRESSURE: 49749500 382.697 -296.086 -326.788 -244.28 36.2974 -583.994 -142.324 -385.33 -401.103 PRESSAVG: 49749500 9.0908 -16.7263 -84.8822 -16.7263 -59.6218 -24.0027 -84.8822 -24.0027 21.9418 GPRESSAVG: 49749500 7.47555 -16.3425 -84.8974 -15.5601 -59.578 -24.9967 -84.3502 -24.1733 23.1906 TIMING: 49749500 CPU: 107294, 0.00970913/step Wall: 107294, 0.00970913/step, 0.675593 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49749500 1928.6058 10525.8840 6866.1709 93.0913 -81193.0536 576.8798 0.0000 0.0000 24515.4762 -36686.9457 311.5459 -61202.4219 -36505.1180 312.0091 -21.1458 5.9637 351095.7925 -9.5297 -9.6373 LDB: ============= START OF LOAD BALANCING ============== 107298 LDB: ============== END OF LOAD BALANCING =============== 107298 LDB: =============== DONE WITH MIGRATION ================ 107298 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107299 LDB: Largest compute 2629 load 0.041916 is 12.7% of average load 0.328792 LDB: Average compute 0.012412 is 3.8% of average load 0.328792 LDB: TIME 107299 LOAD: AVG 0.328792 MAX 0.354266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107299 LOAD: AVG 0.328792 MAX 0.354266 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107299 LOAD: AVG 0.328792 MAX 0.34738 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107299 LDB: =============== DONE WITH MIGRATION ================ 107299 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49750000 WRITING COORDINATES TO RESTART FILE AT STEP 49750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49750000 -320.516 -149.403 47.3035 -149.403 -168.305 93.8569 47.3035 93.8569 -458.842 GPRESSURE: 49750000 -257.152 -42.372 101.426 -240.761 -205.27 -16.4042 12.2985 -71.214 -410.411 PRESSAVG: 49750000 -1.06526 -34.2944 19.9441 -34.2944 -49.4059 -20.8724 19.9441 -20.8724 -12.1864 GPRESSAVG: 49750000 0.575847 -33.0998 18.4425 -34.4848 -51.1046 -20.165 17.994 -22.7149 -13.8587 TIMING: 49750000 CPU: 107299, 0.00975704/step Wall: 107299, 0.00975704/step, 0.677572 hours remaining, 3958.652344 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: 49750000 1977.6482 10533.2167 6925.8813 89.0581 -81610.4660 615.2355 0.0000 0.0000 24500.8234 -36968.6028 311.3597 -61469.4262 -36799.6967 311.6930 -315.8876 -290.9445 351083.6816 -20.8859 -21.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49750000 PRESSURE: 49750500 704.547 -75.9689 421.41 -75.9689 348.559 188.045 421.41 188.045 124.953 GPRESSURE: 49750500 624.452 -138.365 451.23 48.4352 339.06 141.765 246.386 299.566 262.712 PRESSAVG: 49750500 -42.1437 -28.9051 6.84385 -28.9051 67.0549 59.7577 6.84385 59.7577 18.8847 GPRESSAVG: 49750500 -43.4967 -28.5917 7.67718 -28.4732 65.8945 59.3556 7.82404 60.0126 19.2946 TIMING: 49750500 CPU: 107304, 0.00958835/step Wall: 107304, 0.00958835/step, 0.664526 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49750500 1959.9563 10623.2637 6893.5347 98.3279 -81506.4229 803.2562 0.0000 0.0000 24367.7459 -36760.3383 309.6685 -61128.0842 -36589.7687 311.6193 392.6864 408.7415 350097.5413 14.5986 13.8975 PRESSURE: 49751000 -68.0708 156.367 135.46 156.367 -258.187 -184.216 135.46 -184.216 370.327 GPRESSURE: 49751000 -140.966 151.602 178.124 141.874 -139.616 -262.939 145.137 -161.09 405.147 PRESSAVG: 49751000 -33.1024 -45.1613 3.85869 -45.1613 49.7541 -11.9172 3.85869 -11.9172 2.009 GPRESSAVG: 49751000 -32.7523 -45.3119 3.87731 -46.1007 48.8362 -10.7122 4.43559 -12.4816 3.26089 TIMING: 49751000 CPU: 107309, 0.00969884/step Wall: 107309, 0.00969884/step, 0.670837 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49751000 1923.3161 10421.0479 6876.7850 86.3704 -81355.2057 711.9045 0.0000 0.0000 24322.9980 -37012.7838 309.0998 -61335.7818 -36840.6824 310.8976 14.6897 41.5218 351340.0498 6.2202 6.4483 LDB: ============= START OF LOAD BALANCING ============== 107314 LDB: ============== END OF LOAD BALANCING =============== 107314 LDB: =============== DONE WITH MIGRATION ================ 107314 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107314 LDB: Largest compute 135 load 0.042395 is 12.9% of average load 0.329318 LDB: Average compute 0.012439 is 3.8% of average load 0.329318 LDB: TIME 107314 LOAD: AVG 0.329318 MAX 0.360499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107314 LOAD: AVG 0.329318 MAX 0.360499 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107314 LOAD: AVG 0.329318 MAX 0.348894 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107314 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 107314 PRESSURE: 49751500 723.784 -140.073 -585.681 -140.073 -119.804 -177.534 -585.681 -177.534 -234.929 GPRESSURE: 49751500 637.25 -106.18 -372.303 -219.428 36.2784 -44.6992 -412.634 -172.514 -228.127 PRESSAVG: 49751500 10.5259 -21.8183 1.50668 -21.8183 54.746 0.965197 1.50668 0.965197 2.72803 GPRESSAVG: 49751500 10.7317 -23.3138 1.59831 -21.9877 55.4093 1.23423 2.21363 0.652851 2.9322 TIMING: 49751500 CPU: 107313, 0.00967542/step Wall: 107313, 0.00967542/step, 0.667872 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49751500 1885.4079 10471.7735 6897.0280 82.9510 -81415.3347 722.9957 0.0000 0.0000 24490.4548 -36864.7238 311.2279 -61355.1786 -36686.6378 310.7176 123.0170 148.4671 351935.4843 22.6666 23.0244 PRESSURE: 49752000 163.098 -130.412 33.0312 -130.412 239.087 -526.541 33.0312 -526.541 -606.635 GPRESSURE: 49752000 52.7801 -143.473 80.902 -167.714 323.989 -452.667 128.795 -458.167 -503.556 PRESSAVG: 49752000 -48.961 30.1455 -0.387692 30.1455 36.7743 28.8893 -0.387692 28.8893 25.4665 GPRESSAVG: 49752000 -47.2015 31.4439 -0.236497 31.3256 34.7938 29.8441 1.12273 27.6433 24.8696 TIMING: 49752000 CPU: 107318, 0.00958766/step Wall: 107318, 0.00958766/step, 0.660483 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49752000 1907.4809 10370.3326 6844.0901 76.1796 -81197.2305 565.5215 0.0000 0.0000 24352.5178 -37081.1081 309.4750 -61433.6259 -36909.8528 310.4223 -68.1498 -42.2622 352712.5839 4.4266 4.1540 PRESSURE: 49752500 274.254 490.484 67.0259 490.484 158.889 79.1277 67.0259 79.1277 239.503 GPRESSURE: 49752500 250.778 345.279 24.0405 416.693 82.4906 128.557 59.4987 -92.0363 381.181 PRESSAVG: 49752500 43.4655 -13.3541 -21.225 -13.3541 -38.6627 -24.1196 -21.225 -24.1196 26.6438 GPRESSAVG: 49752500 42.5226 -11.7798 -20.9915 -16.3683 -37.3742 -23.6962 -20.7405 -25.7193 25.6221 TIMING: 49752500 CPU: 107323, 0.00966176/step Wall: 107323, 0.00966176/step, 0.664246 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49752500 1878.6167 10472.7996 6850.6038 95.3679 -81378.9758 542.4963 0.0000 0.0000 24381.1674 -37157.9241 309.8390 -61539.0915 -36979.0990 309.0259 224.2155 238.1499 350685.6600 10.4822 10.2569 LDB: ============= START OF LOAD BALANCING ============== 107329 LDB: ============== END OF LOAD BALANCING =============== 107329 LDB: =============== DONE WITH MIGRATION ================ 107329 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107329 LDB: Largest compute 127 load 0.042956 is 13.0% of average load 0.329529 LDB: Average compute 0.012454 is 3.8% of average load 0.329529 LDB: TIME 107329 LOAD: AVG 0.329529 MAX 0.361339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107329 LOAD: AVG 0.329529 MAX 0.361339 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107329 LOAD: AVG 0.329529 MAX 0.348003 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107329 LDB: =============== DONE WITH MIGRATION ================ 107329 Info: useSync: 1 useProxySync: 0 PRESSURE: 49753000 -216.79 82.8503 467.273 82.8503 54.4985 412.621 467.273 412.621 -466.117 GPRESSURE: 49753000 -177.389 59.9595 372.464 118.734 24.7769 452.911 426.103 309.911 -453.025 PRESSAVG: 49753000 11.5599 0.253334 -18.9072 0.253334 -20.6043 53.1385 -18.9072 53.1385 8.0448 GPRESSAVG: 49753000 11.2183 0.0623685 -19.3578 3.03025 -21.4571 52.2085 -18.6048 51.6323 8.73435 TIMING: 49753000 CPU: 107328, 0.00977311/step Wall: 107328, 0.00977311/step, 0.670544 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49753000 1895.7114 10395.7558 6884.8727 88.0484 -81451.4858 612.2622 0.0000 0.0000 24585.3491 -36989.4861 312.4338 -61574.8352 -36806.9424 310.7629 -209.4697 -201.8791 350273.9771 -0.3332 -0.5015 PRESSURE: 49753500 86.4406 36.1355 13.2973 36.1355 -23.4069 -127.256 13.2973 -127.256 -152.84 GPRESSURE: 49753500 -42.0817 -29.3697 -32.962 231.6 178.796 8.47603 -18.3457 -189.708 -156.124 PRESSAVG: 49753500 -5.93583 -21.148 -31.5812 -21.148 37.2033 -45.1649 -31.5812 -45.1649 -17.4917 GPRESSAVG: 49753500 -6.27625 -20.1414 -30.2859 -22.813 36.9038 -46.0283 -32.6395 -45.373 -16.2474 TIMING: 49753500 CPU: 107333, 0.00975282/step Wall: 107333, 0.00975282/step, 0.667797 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49753500 1964.4076 10449.4075 6867.6436 88.6116 -81503.9115 670.6855 0.0000 0.0000 24420.7659 -37042.3900 310.3423 -61463.1559 -36868.3391 310.5618 -29.9354 -6.4699 349573.3783 4.5919 4.7934 PRESSURE: 49754000 297.484 -95.7052 -31.8641 -95.7052 422.857 -13.2421 -31.8641 -13.2421 -48.2831 GPRESSURE: 49754000 328.908 -28.5567 1.37758 -164.624 551.463 -205.694 -80.3936 167.594 -128.028 PRESSAVG: 49754000 -6.61782 1.10122 -20.4518 1.10122 4.38765 -21.2928 -20.4518 -21.2928 -16.1001 GPRESSAVG: 49754000 -5.2485 -0.337522 -20.3954 1.50167 5.85023 -21.7791 -23.7958 -20.7602 -16.05 TIMING: 49754000 CPU: 107338, 0.00961851/step Wall: 107338, 0.00961851/step, 0.657265 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49754000 1877.4434 10431.7775 6852.1811 89.3504 -81492.8268 661.4282 0.0000 0.0000 24576.2919 -37004.3541 312.3187 -61580.6461 -36813.1555 311.2968 224.0191 250.7806 349988.7315 -6.1101 -5.1494 PRESSURE: 49754500 559.562 72.2755 -22.4947 72.2755 -71.8348 355.129 -22.4947 355.129 438.136 GPRESSURE: 49754500 640.896 136.799 -42.2488 -24.0386 21.8313 378.907 -135.22 368.125 338.839 PRESSAVG: 49754500 16.9793 6.72496 11.8432 6.72496 -2.44624 31.4503 11.8432 31.4503 3.45941 GPRESSAVG: 49754500 15.4005 8.04007 10.5812 6.38236 -2.08242 31.3066 12.415 32.6972 5.50315 TIMING: 49754500 CPU: 107342, 0.00967695/step Wall: 107342, 0.00967695/step, 0.659914 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49754500 1918.2370 10433.1196 6860.3103 89.9722 -81501.9856 772.4229 0.0000 0.0000 24509.1080 -36918.8155 311.4649 -61427.9235 -36749.3233 311.5402 308.6211 333.8555 350129.6563 5.9975 6.2737 LDB: ============= START OF LOAD BALANCING ============== 107345 LDB: ============== END OF LOAD BALANCING =============== 107345 LDB: =============== DONE WITH MIGRATION ================ 107345 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107345 LDB: Largest compute 2515 load 0.043785 is 13.2% of average load 0.330807 LDB: Average compute 0.012462 is 3.8% of average load 0.330807 LDB: TIME 107345 LOAD: AVG 0.330807 MAX 0.355784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107345 LOAD: AVG 0.330807 MAX 0.355784 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107345 LOAD: AVG 0.330807 MAX 0.349532 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107345 LDB: =============== DONE WITH MIGRATION ================ 107345 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49755000 WRITING COORDINATES TO RESTART FILE AT STEP 49755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49755000 -346.204 -21.6104 -214.684 -21.6104 -305.053 -131.034 -214.684 -131.034 93.219 GPRESSURE: 49755000 -256.487 -90.0695 -228.526 -10.7242 -278.083 -58.4239 -267.188 -172.39 83.777 PRESSAVG: 49755000 -53.6961 -0.0061963 14.4915 -0.00619627 36.8615 26.5263 14.4915 26.5263 -3.27275 GPRESSAVG: 49755000 -53.9475 -1.26298 14.9588 0.231221 36.4051 26.915 13.4151 23.6798 -1.92807 TIMING: 49755000 CPU: 107347, 0.00978873/step Wall: 107347, 0.00978873/step, 0.666177 hours remaining, 3958.652344 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: 49755000 1925.7670 10418.1075 6876.4150 86.2563 -81355.8450 596.2227 0.0000 0.0000 24517.2298 -36935.8467 311.5681 -61453.0766 -36764.6141 311.3350 -186.0128 -150.2643 351234.7656 -6.7025 -6.4902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49755000 PRESSURE: 49755500 -202.222 368.936 -182.085 368.936 -11.5279 46.7005 -182.085 46.7005 -271.123 GPRESSURE: 49755500 -185.938 146.672 -92.7974 330.749 -9.394 12.082 -232.516 121.795 -234.1 PRESSAVG: 49755500 50.8684 83.7395 6.44992 83.7395 -4.10396 -16.947 6.44992 -16.947 -7.74245 GPRESSAVG: 49755500 50.9444 85.7462 7.11154 81.8943 -3.14717 -16.2938 5.519 -16.2659 -5.70302 TIMING: 49755500 CPU: 107352, 0.00969038/step Wall: 107352, 0.00969038/step, 0.658138 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49755500 1906.1603 10465.5765 6902.8258 97.0871 -81122.5674 434.4883 0.0000 0.0000 24442.1104 -36874.3190 310.6135 -61316.4294 -36696.2197 311.1806 -161.6243 -143.1440 349950.6894 13.0073 14.0314 PRESSURE: 49756000 -133.24 -186.893 270.144 -186.893 636.895 259.986 270.144 259.986 50.2958 GPRESSURE: 49756000 -86.9909 -103.194 339.966 -138.616 603.879 99.5527 161.861 177.345 75.8491 PRESSAVG: 49756000 55.8374 26.148 -30.4232 26.148 -53.407 -0.699951 -30.4232 -0.699951 8.10395 GPRESSAVG: 49756000 53.7896 25.8278 -30.3124 27.8712 -51.1098 -0.572639 -28.7358 -0.465093 8.05429 TIMING: 49756000 CPU: 107357, 0.00968295/step Wall: 107357, 0.00968295/step, 0.656289 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49756000 1907.7228 10583.3027 6910.6820 88.1838 -81211.1916 760.0245 0.0000 0.0000 24160.2951 -36800.9807 307.0322 -60961.2758 -36629.9713 311.2541 184.6503 197.5791 350321.9188 3.5114 3.5780 LDB: ============= START OF LOAD BALANCING ============== 107360 LDB: ============== END OF LOAD BALANCING =============== 107360 LDB: =============== DONE WITH MIGRATION ================ 107360 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107361 LDB: Largest compute 2631 load 0.041993 is 12.7% of average load 0.329454 LDB: Average compute 0.012440 is 3.8% of average load 0.329454 LDB: TIME 107361 LOAD: AVG 0.329454 MAX 0.354023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107361 LOAD: AVG 0.329454 MAX 0.354023 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107361 LOAD: AVG 0.329454 MAX 0.348667 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107361 LDB: =============== DONE WITH MIGRATION ================ 107361 Info: useSync: 1 useProxySync: 0 PRESSURE: 49756500 -210.405 130.643 320.628 130.643 91.7959 250.638 320.628 250.638 448.661 GPRESSURE: 49756500 -163.485 200.349 263.767 164.623 178.156 265.198 300.384 320.887 425.954 PRESSAVG: 49756500 13.5082 73.6855 -31.4705 73.6855 -5.63459 0.567317 -31.4705 0.567317 -35.7442 GPRESSAVG: 49756500 12.6412 73.4589 -30.1389 74.5064 -6.90648 -0.412841 -34.0353 2.55212 -33.9912 TIMING: 49756500 CPU: 107362, 0.00972118/step Wall: 107362, 0.00972118/step, 0.65753 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49756500 1883.3678 10357.5838 6913.0322 98.2120 -81636.0750 855.4050 0.0000 0.0000 24598.4077 -36930.0665 312.5998 -61528.4742 -36745.7204 310.8562 110.0173 146.8747 351258.3193 -9.2902 -9.4189 PRESSURE: 49757000 267.639 -110.688 155.182 -110.688 -338.036 -180.617 155.182 -180.617 -51.8757 GPRESSURE: 49757000 164.877 -262.425 -1.48946 -6.20381 -232.654 -152.157 316.006 5.67597 -32.0614 PRESSAVG: 49757000 15.2983 -11.7739 47.2496 -11.7739 -32.111 -15.5217 47.2496 -15.5217 1.84654 GPRESSAVG: 49757000 14.5393 -11.3797 46.1058 -11.0049 -32.3642 -16.7531 48.1466 -16.4366 1.37735 TIMING: 49757000 CPU: 107367, 0.00970672/step Wall: 107367, 0.00970672/step, 0.655203 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49757000 1915.8033 10343.4324 6925.7724 88.1394 -81385.9665 686.4026 0.0000 0.0000 24565.9145 -36860.5020 312.1868 -61426.4165 -36677.4602 310.8661 -40.7577 -33.2797 351601.2787 -4.9887 -5.4825 PRESSURE: 49757500 63.7346 -165.417 -98.8963 -165.417 111.776 -26.3032 -98.8963 -26.3032 -112.195 GPRESSURE: 49757500 170.564 -448.915 -154.269 -94.5312 95.4619 -72.1391 160.283 44.0487 -134.435 PRESSAVG: 49757500 -18.7787 17.4849 58.2482 17.4849 -22.7432 -67.5586 58.2482 -67.5586 22.685 GPRESSAVG: 49757500 -19.1856 18.819 59.0449 20.0602 -23.824 -67.1388 56.5208 -67.3033 22.0344 TIMING: 49757500 CPU: 107372, 0.00975023/step Wall: 107372, 0.00975023/step, 0.656787 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49757500 1917.3110 10478.7926 6880.0407 85.3563 -81628.9753 821.6725 0.0000 0.0000 24675.8727 -36769.9296 313.5842 -61445.8023 -36602.2316 311.1374 21.1051 43.8638 350911.0966 -6.2790 -6.9917 LDB: ============= START OF LOAD BALANCING ============== 107376 LDB: ============== END OF LOAD BALANCING =============== 107376 LDB: =============== DONE WITH MIGRATION ================ 107376 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107376 LDB: Largest compute 100 load 0.043893 is 13.3% of average load 0.330857 LDB: Average compute 0.012464 is 3.8% of average load 0.330857 LDB: TIME 107376 LOAD: AVG 0.330857 MAX 0.355278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107376 LOAD: AVG 0.330857 MAX 0.355278 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107376 LOAD: AVG 0.330857 MAX 0.349337 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107376 LDB: =============== DONE WITH MIGRATION ================ 107376 Info: useSync: 1 useProxySync: 0 PRESSURE: 49758000 232.594 -66.92 -17.6824 -66.92 185.156 -205.994 -17.6824 -205.994 -274.052 GPRESSURE: 49758000 252.673 -120.799 117.302 121.583 251.505 -188.04 -40.4589 -304.081 -294.329 PRESSAVG: 49758000 37.4988 27.6762 39.7869 27.6762 -49.3111 -37.1864 39.7869 -37.1864 12.6311 GPRESSAVG: 49758000 37.9006 26.7727 40.7938 30.1733 -49.0002 -37.5769 38.7119 -37.4096 15.7185 TIMING: 49758000 CPU: 107376, 0.00976781/step Wall: 107376, 0.00976781/step, 0.656614 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49758000 1948.8626 10438.1660 6878.5446 90.7808 -81619.4866 789.7236 0.0000 0.0000 24409.1284 -37064.2806 310.1944 -61473.4090 -36886.8324 310.8923 47.8993 69.9497 350780.5053 0.2730 1.5396 PRESSURE: 49758500 60.1401 99.469 -155.956 99.469 -22.7762 66.3269 -155.956 66.3269 125.951 GPRESSURE: 49758500 118.453 101.8 -181.641 178.518 -16.9142 -3.86377 -24.0239 -37.4968 103.373 PRESSAVG: 49758500 -15.173 -31.4664 -24.4693 -31.4664 -2.39099 -43.2502 -24.4693 -43.2502 3.49909 GPRESSAVG: 49758500 -12.7991 -30.9272 -23.4234 -32.0063 -2.72315 -45.0583 -23.4859 -41.7131 2.37369 TIMING: 49758500 CPU: 107381, 0.00973349/step Wall: 107381, 0.00973349/step, 0.652955 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49758500 1921.7774 10435.4179 6907.5357 86.8419 -81750.1530 824.4931 0.0000 0.0000 24506.9453 -37067.1417 311.4375 -61574.0870 -36886.6375 310.3053 54.4382 68.3038 348460.8737 -4.6883 -4.3829 PRESSURE: 49759000 -94.0416 -17.8261 -136.376 -17.8261 -229.552 -123.07 -136.376 -123.07 160.897 GPRESSURE: 49759000 -27.2896 -44.3853 -175.551 -16.3648 -276.069 -171.159 -190.376 -147.873 168.706 PRESSAVG: 49759000 -90.021 -3.64724 -23.0147 -3.64724 16.928 -8.99494 -23.0147 -8.99494 5.36345 GPRESSAVG: 49759000 -89.3352 -3.84109 -21.6268 -4.25708 17.3902 -8.69842 -23.6684 -9.87948 4.28115 TIMING: 49759000 CPU: 107386, 0.00975638/step Wall: 107386, 0.00975638/step, 0.653136 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49759000 1934.6773 10404.2784 6894.2476 91.7212 -81825.0642 846.3650 0.0000 0.0000 24455.8656 -37197.9091 310.7883 -61653.7747 -37014.0811 310.0994 -54.2323 -44.8842 348718.2591 -22.5765 -22.5546 LDB: ============= START OF LOAD BALANCING ============== 107391 LDB: ============== END OF LOAD BALANCING =============== 107391 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 107391 LDB: ============= START OF LOAD BALANCING ============== 107392 LDB: Largest compute 77 load 0.042685 is 12.8% of average load 0.332661 LDB: Average compute 0.012460 is 3.7% of average load 0.332661 LDB: TIME 107392 LOAD: AVG 0.332661 MAX 0.356319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107392 LOAD: AVG 0.332661 MAX 0.356319 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107392 LOAD: AVG 0.332661 MAX 0.352403 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107392 LDB: =============== DONE WITH MIGRATION ================ 107392 Info: useSync: 1 useProxySync: 0 PRESSURE: 49759500 -81.682 -134.874 -47.0568 -134.874 -248.363 74.5791 -47.0568 74.5791 -64.8001 GPRESSURE: 49759500 -96.5777 -66.2074 10.8476 -54.7406 -207.526 60.0807 -91.0459 -81.9166 -92.7625 PRESSAVG: 49759500 -63.5332 -4.55219 -14.8323 -4.55219 52.2542 -24.4926 -14.8323 -24.4926 9.87539 GPRESSAVG: 49759500 -62.8683 -5.132 -12.4597 -4.96091 52.2878 -23.4159 -14.0618 -26.5182 9.74394 TIMING: 49759500 CPU: 107391, 0.00972028/step Wall: 107391, 0.00972028/step, 0.649368 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49759500 1911.5393 10484.0662 6910.8325 84.5579 -81458.5566 616.1410 0.0000 0.0000 24261.0404 -37190.3793 308.3125 -61451.4197 -37014.1051 310.2953 -131.6150 -132.2889 349075.3516 -0.4679 -0.2788 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 -155.623 179.553 153.168 179.553 -49.7719 -40.9826 153.168 -40.9826 -280.236 GPRESSURE: 49760000 -257.425 208.224 95.554 201.431 -29.5148 3.48782 88.0825 -42.2205 -149.378 PRESSAVG: 49760000 -15.2603 -5.11883 -15.6257 -5.11883 33.2838 7.99296 -15.6257 7.99296 16.5364 GPRESSAVG: 49760000 -16.027 -5.34075 -16.1451 -3.65568 33.2801 6.64055 -17.4252 10.0752 16.9767 TIMING: 49760000 CPU: 107396, 0.00971225/step Wall: 107396, 0.00971226/step, 0.647484 hours remaining, 3958.652344 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: 49760000 1924.9381 10521.4242 6886.8033 77.3500 -81267.7216 528.9927 0.0000 0.0000 24289.4815 -37038.7318 308.6739 -61328.2133 -36858.6692 309.8969 -161.8768 -145.4392 350807.9416 11.5200 11.4099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49760000 PRESSURE: 49760500 182.053 -17.9616 80.7606 -17.9616 325.51 -98.1962 80.7606 -98.1962 42.3647 GPRESSURE: 49760500 201.816 14.6025 0.869996 -230.131 286.098 -166.402 54.6819 178.982 103.908 PRESSAVG: 49760500 58.3642 9.54682 2.70927 9.54682 -91.1319 6.89083 2.70927 6.89083 19.6369 GPRESSAVG: 49760500 58.0061 8.52664 0.745606 9.94484 -91.5673 8.66874 3.42356 4.49187 19.1963 TIMING: 49760500 CPU: 107401, 0.00976117/step Wall: 107401, 0.00976116/step, 0.649389 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49760500 1902.1344 10634.7618 6866.0774 92.9207 -81595.0385 654.9730 0.0000 0.0000 24478.4365 -36965.7348 311.0752 -61444.1713 -36798.3296 310.7289 183.3094 197.2740 349042.1110 -4.3769 -4.7883 LDB: ============= START OF LOAD BALANCING ============== 107407 LDB: ============== END OF LOAD BALANCING =============== 107407 LDB: =============== DONE WITH MIGRATION ================ 107407 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107407 LDB: Largest compute 142 load 0.042669 is 12.9% of average load 0.330511 LDB: Average compute 0.012443 is 3.8% of average load 0.330511 LDB: TIME 107407 LOAD: AVG 0.330511 MAX 0.364236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107407 LOAD: AVG 0.330511 MAX 0.364236 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107407 LOAD: AVG 0.330511 MAX 0.349005 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107407 LDB: =============== DONE WITH MIGRATION ================ 107407 Info: useSync: 1 useProxySync: 0 PRESSURE: 49761000 -1.45468 -95.2464 -220.566 -95.2464 229.87 9.95007 -220.566 9.95007 -341.934 GPRESSURE: 49761000 60.3455 -236.501 -140.644 44.977 214.27 69.1366 -69.8862 -18.7862 -328.965 PRESSAVG: 49761000 -32.8716 4.51918 49.7985 4.51918 60.521 -2.05069 49.7985 -2.05069 23.6788 GPRESSAVG: 49761000 -32.4233 5.85421 48.7788 4.12086 61.2737 -2.03102 48.258 -2.74613 20.8494 TIMING: 49761000 CPU: 107406, 0.00975257/step Wall: 107406, 0.00975257/step, 0.647463 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49761000 1939.9620 10383.5225 6882.7002 94.7763 -81413.1637 750.4994 0.0000 0.0000 24608.4673 -36753.2361 312.7276 -61361.7033 -36574.6761 312.2285 -37.8394 -18.1164 351598.3340 17.1094 16.5666 PRESSURE: 49761500 -187.596 31.7809 -13.0996 31.7809 42.8588 296.695 -13.0996 296.695 -599.812 GPRESSURE: 49761500 -89.8533 13.4327 -4.00429 59.7058 -71.1484 193.599 203.285 356.518 -518.526 PRESSAVG: 49761500 47.7038 0.902294 55.8512 0.902294 -54.9506 -50.1053 55.8512 -50.1053 7.59164 GPRESSAVG: 49761500 47.3427 1.67726 53.7181 2.37108 -54.8625 -49.309 56.7782 -49.7674 9.1796 TIMING: 49761500 CPU: 107411, 0.00974819/step Wall: 107411, 0.00974819/step, 0.645817 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49761500 1906.0648 10395.0877 6881.2479 92.3476 -81498.0784 615.4998 0.0000 0.0000 24577.1437 -37030.6870 312.3295 -61607.8307 -36841.7748 311.1897 -248.1830 -226.5093 350703.8578 0.1150 0.5533 PRESSURE: 49762000 -245.154 -257.819 -11.2244 -257.819 -361.331 -147.96 -11.2244 -147.96 -638.196 GPRESSURE: 49762000 -243.099 -228.331 72.5851 -356.372 -240.449 -180.288 -156.759 -114.506 -708.038 PRESSAVG: 49762000 43.6835 69.2201 10.7767 69.2201 -15.7912 -18.3773 10.7767 -18.3773 -6.0731 GPRESSAVG: 49762000 42.4137 67.7368 9.68062 69.0603 -15.8528 -17.5544 11.5017 -19.0301 -5.36781 TIMING: 49762000 CPU: 107415, 0.00981311/step Wall: 107415, 0.00981311/step, 0.648755 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49762000 1929.8638 10535.4510 6810.4110 92.5687 -81227.3270 376.9363 0.0000 0.0000 24609.2518 -36872.8444 312.7376 -61482.0962 -36691.7983 310.6906 -414.8939 -397.1952 350495.2362 7.2731 7.0643 PRESSURE: 49762500 -564.139 272.511 -157.322 272.511 -610.254 -428.15 -157.322 -428.15 -70.8857 GPRESSURE: 49762500 -630.432 420.943 -162.98 263.698 -611.667 -300.241 -155.82 -492.846 -20.5653 PRESSAVG: 49762500 37.7564 55.0122 -4.01711 55.0122 -44.759 -92.94 -4.01711 -92.94 -23.863 GPRESSAVG: 49762500 39.7625 52.9205 -3.93799 55.0482 -44.3015 -92.1621 -5.6189 -93.8873 -23.3405 TIMING: 49762500 CPU: 107420, 0.00962716/step Wall: 107420, 0.00962716/step, 0.635125 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49762500 1935.4688 10323.9429 6869.4215 96.3709 -80982.9248 440.2062 0.0000 0.0000 24497.4010 -36820.1135 311.3162 -61317.5145 -36637.3960 312.3868 -415.0929 -420.8882 349981.2039 -10.2885 -9.2932 LDB: ============= START OF LOAD BALANCING ============== 107422 LDB: ============== END OF LOAD BALANCING =============== 107422 LDB: =============== DONE WITH MIGRATION ================ 107422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107423 LDB: Largest compute 100 load 0.041307 is 12.5% of average load 0.330518 LDB: Average compute 0.012500 is 3.8% of average load 0.330518 LDB: TIME 107423 LOAD: AVG 0.330518 MAX 0.356836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107423 LOAD: AVG 0.330518 MAX 0.356836 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107423 LOAD: AVG 0.330518 MAX 0.350145 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107423 LDB: =============== DONE WITH MIGRATION ================ 107423 Info: useSync: 1 useProxySync: 0 PRESSURE: 49763000 -387.055 193.13 17.4363 193.13 -214.619 -150.514 17.4363 -150.514 -111.016 GPRESSURE: 49763000 -451.628 152.159 226.18 212.82 -284.569 -293.967 55.1213 -43.2791 4.2219 PRESSAVG: 49763000 36.4881 49.7317 27.2207 49.7317 -10.8667 1.49241 27.2207 1.49241 39.0902 GPRESSAVG: 49763000 37.4208 50.2332 27.9545 48.3469 -11.2812 -0.180833 29.651 2.62495 37.7633 TIMING: 49763000 CPU: 107425, 0.00973024/step Wall: 107425, 0.00973024/step, 0.640574 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49763000 1988.4587 10442.1610 6891.8379 94.3739 -81437.0722 543.4712 0.0000 0.0000 24516.8615 -36959.9082 311.5635 -61476.7697 -36779.2405 311.8489 -237.5634 -243.9915 350016.8514 21.5705 21.3010 PRESSURE: 49763500 -333.176 -203.703 -298.432 -203.703 176.922 342.971 -298.432 342.971 -436.236 GPRESSURE: 49763500 -327.472 -238.063 -218.182 81.9545 182.849 383.385 -133.409 327.409 -455.41 PRESSAVG: 49763500 -6.12758 77.3506 20.6428 77.3506 -0.108193 18.6076 20.6428 18.6076 3.96291 GPRESSAVG: 49763500 -6.60363 78.1992 20.296 79.1041 -0.476952 18.7567 21.4553 20.9214 4.22585 TIMING: 49763500 CPU: 107430, 0.00968141/step Wall: 107430, 0.00968141/step, 0.636015 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49763500 1980.2157 10675.8962 6855.8979 87.2142 -81399.9670 676.6357 0.0000 0.0000 24426.6084 -36697.4990 310.4165 -61124.1073 -36522.1476 311.1230 -197.4964 -200.0112 349908.9799 -0.7576 -0.9516 PRESSURE: 49764000 -37.5192 -96.8288 -497.846 -96.8288 -462.714 -295.751 -497.846 -295.751 -452.429 GPRESSURE: 49764000 -18.4321 90.3033 -332.709 93.9808 -433.208 -122.846 -546.963 -311.392 -438.603 PRESSAVG: 49764000 -18.4801 99.699 -35.4929 99.699 16.7001 -13.0415 -35.4929 -13.0415 11.8582 GPRESSAVG: 49764000 -17.1755 99.0802 -34.7728 99.6531 17.1873 -13.3883 -38.6674 -13.9581 12.3852 TIMING: 49764000 CPU: 107435, 0.00971355/step Wall: 107435, 0.00971355/step, 0.636777 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49764000 1912.8536 10427.5924 6904.9788 86.7996 -81449.2153 688.2836 0.0000 0.0000 24381.7105 -37046.9967 309.8459 -61428.7072 -36864.0256 312.6288 -317.5542 -296.7477 350158.4772 3.3594 4.1323 LDB: ============= START OF LOAD BALANCING ============== 107438 LDB: ============== END OF LOAD BALANCING =============== 107438 LDB: =============== DONE WITH MIGRATION ================ 107438 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107438 LDB: Largest compute 2629 load 0.043618 is 13.2% of average load 0.330688 LDB: Average compute 0.012475 is 3.8% of average load 0.330688 LDB: TIME 107438 LOAD: AVG 0.330688 MAX 0.358337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107438 LOAD: AVG 0.330688 MAX 0.358337 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107438 LOAD: AVG 0.330688 MAX 0.349176 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107438 LDB: =============== DONE WITH MIGRATION ================ 107438 Info: useSync: 1 useProxySync: 0 PRESSURE: 49764500 -221.797 -45.3604 48.1367 -45.3604 -582.647 -59.0354 48.1367 -59.0354 20.5541 GPRESSURE: 49764500 -222.161 119.347 78.1152 94.845 -564.08 -17.7547 -34.9356 -136.252 41.0892 PRESSAVG: 49764500 1.08383 40.8629 6.40895 40.8629 -26.154 9.57691 6.40895 9.57691 29.9848 GPRESSAVG: 49764500 2.43916 40.0171 4.22184 39.7493 -27.2557 11.3802 8.29791 9.65579 29.5446 TIMING: 49764500 CPU: 107440, 0.00970402/step Wall: 107440, 0.00970402/step, 0.634805 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49764500 1907.5148 10527.6732 6925.1947 83.4335 -81392.3859 512.6519 0.0000 0.0000 24461.0690 -36974.8488 310.8544 -61435.9177 -36793.8559 310.6719 -261.2967 -248.3840 350352.1684 1.6382 1.5760 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 175.651 37.4412 134.857 37.4412 -179.176 420.358 134.857 420.358 -219.386 GPRESSURE: 49765000 122.435 92.8947 282.821 68.7159 -107.018 229.668 153.255 342.679 -200.774 PRESSAVG: 49765000 -11.0246 69.9098 24.3737 69.9098 44.5281 4.40881 24.3737 4.40881 30.0292 GPRESSAVG: 49765000 -9.16981 70.7635 25.5754 69.1151 42.6835 3.65688 26.2905 7.80513 31.0663 TIMING: 49765000 CPU: 107445, 0.00993316/step Wall: 107445, 0.00993316/step, 0.648415 hours remaining, 3958.652344 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: 49765000 1926.8806 10450.7832 6854.6216 83.2762 -81367.3592 534.3741 0.0000 0.0000 24685.2971 -36832.1264 313.7040 -61517.4235 -36657.3789 310.8902 -74.3037 -61.7856 349814.3014 21.1776 21.5267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49765000 PRESSURE: 49765500 -355.182 126.114 -416.901 126.114 -350.795 -217.896 -416.901 -217.896 -65.651 GPRESSURE: 49765500 -272.162 152.982 -413.142 -37.088 -207.567 -249.832 -405.564 -165.068 -242.915 PRESSAVG: 49765500 -35.8043 71.8883 25.5511 71.8883 22.0077 -12.985 25.5511 -12.985 -6.06384 GPRESSAVG: 49765500 -37.4651 69.9379 26.5214 72.8366 22.3256 -12.7932 27.41 -14.1681 -8.09495 TIMING: 49765500 CPU: 107450, 0.00973808/step Wall: 107450, 0.00973808/step, 0.634327 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49765500 1945.8431 10653.9733 6844.3197 96.9807 -81205.8329 462.1283 0.0000 0.0000 24482.4329 -36720.1551 311.1259 -61202.5879 -36545.8028 312.2828 -257.2092 -240.8815 350450.0486 -6.6201 -7.7448 LDB: ============= START OF LOAD BALANCING ============== 107454 LDB: ============== END OF LOAD BALANCING =============== 107454 LDB: =============== DONE WITH MIGRATION ================ 107454 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107454 LDB: Largest compute 98 load 0.042261 is 12.8% of average load 0.330107 LDB: Average compute 0.012477 is 3.8% of average load 0.330107 LDB: TIME 107454 LOAD: AVG 0.330107 MAX 0.35383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107454 LOAD: AVG 0.330107 MAX 0.35383 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107454 LOAD: AVG 0.330107 MAX 0.349749 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107454 LDB: =============== DONE WITH MIGRATION ================ 107454 Info: useSync: 1 useProxySync: 0 PRESSURE: 49766000 -297.336 295.932 -16.4306 295.932 -393.105 -34.3035 -16.4306 -34.3035 -528.397 GPRESSURE: 49766000 -288.816 156.615 19.2713 397.066 -313.719 -18.1601 21.3091 3.85206 -555.967 PRESSAVG: 49766000 -51.0384 82.2117 43.2466 82.2117 26.7264 19.3359 43.2466 19.3359 2.86401 GPRESSAVG: 49766000 -49.8894 84.3407 42.4043 82.0352 26.9682 18.9155 41.6127 19.9882 3.57411 TIMING: 49766000 CPU: 107454, 0.00979141/step Wall: 107454, 0.00979141/step, 0.636441 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49766000 1873.5501 10512.1711 6867.0248 93.1417 -81264.5408 449.8283 0.0000 0.0000 24536.4535 -36932.3713 311.8124 -61468.8247 -36754.7321 312.4034 -406.2794 -386.1674 349960.2519 -7.1493 -6.4490 PRESSURE: 49766500 299.166 -110.77 -3.12411 -110.77 248.28 66.318 -3.12411 66.318 -262.469 GPRESSURE: 49766500 294.329 -333.991 -15.5736 -54.8249 229.737 -54.5556 -9.43893 68.73 -222.932 PRESSAVG: 49766500 11.7762 55.0961 -11.2569 55.0961 -14.5169 21.6756 -11.2569 21.6756 27.2737 GPRESSAVG: 49766500 12.5148 54.7869 -11.9274 56.0985 -14.5517 20.8892 -11.6282 20.7017 25.9918 TIMING: 49766500 CPU: 107459, 0.00974442/step Wall: 107459, 0.00974442/step, 0.632034 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49766500 1947.4410 10461.9208 6835.7181 91.1861 -81567.8183 674.1064 0.0000 0.0000 24498.3554 -37059.0904 311.3283 -61557.4458 -36876.3376 311.2065 94.9925 100.3777 350143.6939 8.1777 7.9850 PRESSURE: 49767000 -682.057 1.41224 -149.777 1.41224 152.449 37.027 -149.777 37.027 -162.797 GPRESSURE: 49767000 -496.638 3.39135 -138.09 42.6327 96.7195 63.9159 -22.0075 -36.5429 -207.16 PRESSAVG: 49767000 12.6496 2.76865 38.977 2.76865 -21.308 26.9801 38.977 26.9801 -7.39105 GPRESSAVG: 49767000 10.7107 5.14669 39.6236 4.39618 -21.7306 27.5071 39.8781 28.2373 -7.49281 TIMING: 49767000 CPU: 107464, 0.00965253/step Wall: 107464, 0.00965253/step, 0.624733 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49767000 1907.0527 10365.9943 6834.5656 95.7334 -81631.6213 708.9967 0.0000 0.0000 24373.4923 -37345.7864 309.7415 -61719.2787 -37174.2922 309.6735 -230.8015 -202.3596 350236.7040 -5.3498 -6.1709 LDB: ============= START OF LOAD BALANCING ============== 107469 LDB: ============== END OF LOAD BALANCING =============== 107469 LDB: =============== DONE WITH MIGRATION ================ 107469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107470 LDB: Largest compute 132 load 0.040776 is 12.3% of average load 0.331930 LDB: Average compute 0.012477 is 3.8% of average load 0.331930 LDB: TIME 107470 LOAD: AVG 0.33193 MAX 0.359105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107470 LOAD: AVG 0.33193 MAX 0.359105 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107470 LOAD: AVG 0.33193 MAX 0.350854 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107470 LDB: =============== DONE WITH MIGRATION ================ 107470 Info: useSync: 1 useProxySync: 0 PRESSURE: 49767500 419.377 -376.771 -32.0342 -376.771 86.5008 84.5142 -32.0342 84.5142 -316.418 GPRESSURE: 49767500 399.913 -362.845 -25.0918 -372.065 99.9305 53.9769 95.5898 13.9407 -324.749 PRESSAVG: 49767500 1.23436 6.8739 6.60998 6.8739 11.6658 -16.0286 6.60998 -16.0286 33.9905 GPRESSAVG: 49767500 0.960503 7.24375 6.37499 4.08854 10.6115 -15.9417 7.09843 -14.4222 33.9561 TIMING: 49767500 CPU: 107469, 0.00971753/step Wall: 107469, 0.00971753/step, 0.627591 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49767500 1985.9523 10491.8737 6799.5474 84.1981 -81263.8689 520.0154 0.0000 0.0000 24288.5429 -37093.7390 308.6620 -61382.2819 -36912.3956 310.4143 63.1531 58.3647 348964.8381 15.6302 15.1760 PRESSURE: 49768000 -386.666 -69.9255 7.68167 -69.9255 -387.33 267.206 7.68167 267.206 369.519 GPRESSURE: 49768000 -295.233 -32.0114 84.0579 -9.69963 -242.625 293.992 134.031 -2.93734 166.22 PRESSAVG: 49768000 19.2996 9.69641 -13.8814 9.69641 -25.3701 -29.7323 -13.8814 -29.7323 3.83402 GPRESSAVG: 49768000 19.6972 11.8727 -14.9843 9.65977 -24.5012 -30.0954 -13.3831 -29.4996 1.43536 TIMING: 49768000 CPU: 107474, 0.00975518/step Wall: 107474, 0.00975518/step, 0.628667 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49768000 1889.2666 10412.4263 6880.6122 86.7370 -81312.9073 443.0909 0.0000 0.0000 24504.0370 -37096.7374 311.4005 -61600.7743 -36918.0870 309.3487 -134.8256 -123.8792 349730.3533 -0.7455 -1.1229 PRESSURE: 49768500 -197.029 -68.7382 287.928 -68.7382 182.57 -38.1725 287.928 -38.1725 211.67 GPRESSURE: 49768500 24.6637 71.4694 215.511 -69.4179 71.1422 107.676 115.337 198.443 213.671 PRESSAVG: 49768500 -28.2349 -4.11368 49.302 -4.11368 26.432 11.9545 49.302 11.9545 -0.167911 GPRESSAVG: 49768500 -28.5976 -3.9507 49.7606 -3.47471 23.4916 12.5676 49.6871 11.3161 2.82897 TIMING: 49768500 CPU: 107479, 0.00980251/step Wall: 107479, 0.00980251/step, 0.630356 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49768500 1826.6148 10446.5083 6899.4925 86.1178 -81344.4648 527.8785 0.0000 0.0000 24158.3439 -37399.5090 307.0074 -61557.8529 -37231.6863 308.7052 65.7370 103.1588 350553.5485 -0.6569 -0.7590 LDB: ============= START OF LOAD BALANCING ============== 107485 LDB: ============== END OF LOAD BALANCING =============== 107485 LDB: =============== DONE WITH MIGRATION ================ 107485 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107485 LDB: Largest compute 91 load 0.044286 is 13.3% of average load 0.331847 LDB: Average compute 0.012502 is 3.8% of average load 0.331847 LDB: TIME 107485 LOAD: AVG 0.331847 MAX 0.360698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107485 LOAD: AVG 0.331847 MAX 0.360698 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107485 LOAD: AVG 0.331847 MAX 0.351533 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107485 LDB: =============== DONE WITH MIGRATION ================ 107485 Info: useSync: 1 useProxySync: 0 PRESSURE: 49769000 -135.36 -154.858 -454.706 -154.858 -527.635 55.9509 -454.706 55.9509 -106.848 GPRESSURE: 49769000 -98.892 -140.386 -409.253 -220.97 -363.013 -51.411 -422.388 239.95 -256.65 PRESSAVG: 49769000 57.5287 14.1248 22.8736 14.1248 -32.4177 12.3643 22.8736 12.3643 22.7146 GPRESSAVG: 49769000 57.5319 14.0104 23.993 13.5888 -30.0917 12.7144 22.7049 11.055 21.6512 TIMING: 49769000 CPU: 107484, 0.00978344/step Wall: 107484, 0.00978344/step, 0.627771 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49769000 1889.0876 10561.0908 6854.1412 90.3711 -81668.2574 646.1688 0.0000 0.0000 24394.3467 -37233.0512 310.0065 -61627.3979 -37058.6132 310.2662 -256.6144 -239.5183 348426.1110 15.9419 16.3638 PRESSURE: 49769500 362.927 -421.595 112.487 -421.595 -154.536 97.2341 112.487 97.2341 272.016 GPRESSURE: 49769500 395.303 -371.82 70.4485 -386.37 -179.388 35.9304 51.5249 161.894 293.885 PRESSAVG: 49769500 -19.8665 -21.1189 25.2409 -21.1189 -48.9949 5.11059 25.2409 5.11059 21.5418 GPRESSAVG: 49769500 -17.5387 -21.3631 26.0009 -20.4788 -50.5023 6.09629 25.5196 5.72272 22.6922 TIMING: 49769500 CPU: 107488, 0.00965662/step Wall: 107488, 0.00965662/step, 0.618292 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49769500 1926.6411 10560.0555 6871.9657 93.1697 -81543.3492 751.9484 0.0000 0.0000 24164.9122 -37174.6565 307.0908 -61339.5687 -37005.6917 309.1576 160.1358 169.9335 350811.8150 -15.7732 -15.1163 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 -264.994 21.9417 164.683 21.9417 -452.678 263.996 164.683 263.996 -209.607 GPRESSURE: 49770000 -282.336 -67.1999 125.987 -31.3756 -276.199 216.215 154.422 180.805 -300.775 PRESSAVG: 49770000 0.0876437 -23.3951 32.8043 -23.3951 11.7272 -31.6364 32.8043 -31.6364 7.17776 GPRESSAVG: 49770000 1.96511 -21.1543 33.6193 -22.4397 11.4981 -31.9361 32.6683 -30.8553 6.33759 TIMING: 49770000 CPU: 107493, 0.00971283/step Wall: 107493, 0.00971283/step, 0.620542 hours remaining, 3958.652344 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: 49770000 1899.9041 10343.4785 6893.6922 92.7004 -81670.1441 814.8700 0.0000 0.0000 24545.3212 -37080.1777 311.9251 -61625.4989 -36907.9750 310.6808 -309.0931 -286.4365 351990.5072 6.3309 6.6003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49770000 PRESSURE: 49770500 -392.289 -122.217 -29.3182 -122.217 -68.1713 -470.009 -29.3182 -470.009 -144.755 GPRESSURE: 49770500 -290.636 -15.31 -44.3101 -153.472 3.49287 -475.139 -178.547 -342.211 -272.086 PRESSAVG: 49770500 -6.38861 14.1484 -9.92626 14.1484 -9.92477 -2.07588 -9.92626 -2.07588 18.9527 GPRESSAVG: 49770500 -6.5254 12.8599 -10.0813 13.4341 -9.6504 -1.58323 -10.5454 -2.578 19.4272 TIMING: 49770500 CPU: 107498, 0.0096202/step Wall: 107498, 0.0096202/step, 0.613288 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49770500 1846.9023 10499.8650 6856.3166 84.9217 -81583.2519 647.6609 0.0000 0.0000 24623.2991 -37024.2863 312.9161 -61647.5855 -36848.6419 310.5724 -201.7385 -186.4096 351585.0582 0.8798 1.0838 LDB: ============= START OF LOAD BALANCING ============== 107500 LDB: ============== END OF LOAD BALANCING =============== 107500 LDB: =============== DONE WITH MIGRATION ================ 107500 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107501 LDB: Largest compute 91 load 0.043201 is 13.1% of average load 0.330558 LDB: Average compute 0.012436 is 3.8% of average load 0.330558 LDB: TIME 107501 LOAD: AVG 0.330558 MAX 0.354324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107501 LOAD: AVG 0.330558 MAX 0.354324 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107501 LOAD: AVG 0.330558 MAX 0.348647 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107501 LDB: =============== DONE WITH MIGRATION ================ 107501 Info: useSync: 1 useProxySync: 0 PRESSURE: 49771000 -407.477 5.80978 11.9277 5.80978 227.011 -66.8786 11.9277 -66.8786 332.445 GPRESSURE: 49771000 -272.192 25.3728 137.324 -42.0289 167.176 -45.6066 -118.92 -101.886 331.332 PRESSAVG: 49771000 2.17034 -12.1812 85.6065 -12.1812 12.848 -17.0556 85.6065 -17.0556 5.42707 GPRESSAVG: 49771000 2.06122 -12.6332 87.1983 -13.9869 11.8807 -15.9346 85.1526 -15.2387 5.91374 TIMING: 49771000 CPU: 107503, 0.00968682/step Wall: 107503, 0.00968682/step, 0.61619 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49771000 1947.5410 10377.6422 6849.4917 89.2534 -81423.2409 709.3715 0.0000 0.0000 24449.9663 -36999.9748 310.7134 -61449.9411 -36822.2987 310.5565 50.6599 75.4385 350679.1928 6.8151 6.6186 PRESSURE: 49771500 -643.322 15.3103 6.61676 15.3103 -636.986 -112.373 6.61676 -112.373 -733.943 GPRESSURE: 49771500 -710.83 -44.9379 -6.02513 20.374 -594.332 -152.127 47.992 -99.4741 -652.491 PRESSAVG: 49771500 86.9934 20.4939 23.5146 20.4939 -93.5206 14.1305 23.5146 14.1305 -26.6529 GPRESSAVG: 49771500 86.3906 19.0489 22.1716 22.0874 -94.0427 14.3454 23.8959 12.2976 -26.2024 TIMING: 49771500 CPU: 107508, 0.00965336/step Wall: 107508, 0.00965336/step, 0.61272 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49771500 1885.1757 10370.3532 6867.1251 104.1160 -81193.6754 457.2391 0.0000 0.0000 24609.8853 -36899.7810 312.7456 -61509.6663 -36704.3921 310.9206 -671.4171 -652.5506 352062.5835 -11.0601 -11.2848 PRESSURE: 49772000 -39.3463 65.4029 131.994 65.4029 -133.484 224.623 131.994 224.623 -205.892 GPRESSURE: 49772000 185.908 104.027 49.3656 102.763 -151.054 271.998 0.6591 -25.1357 -265.521 PRESSAVG: 49772000 88.3284 -59.3989 -12.4399 -59.3989 -19.4992 -13.8114 -12.4399 -13.8114 9.34646 GPRESSAVG: 49772000 87.3709 -56.538 -13.0607 -60.704 -19.7008 -13.8534 -12.3826 -13.6648 8.56567 TIMING: 49772000 CPU: 107513, 0.00964771/step Wall: 107513, 0.00964771/step, 0.611022 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49772000 1937.5480 10423.2317 6842.1283 76.8933 -81691.7154 742.9675 0.0000 0.0000 24598.5149 -37070.4317 312.6011 -61668.9466 -36890.0433 311.3477 -126.2408 -76.8886 350375.4356 26.0586 25.4119 LDB: ============= START OF LOAD BALANCING ============== 107516 LDB: ============== END OF LOAD BALANCING =============== 107516 LDB: =============== DONE WITH MIGRATION ================ 107516 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107516 LDB: Largest compute 100 load 0.041021 is 12.4% of average load 0.331533 LDB: Average compute 0.012414 is 3.7% of average load 0.331533 LDB: TIME 107516 LOAD: AVG 0.331533 MAX 0.354132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107516 LOAD: AVG 0.331533 MAX 0.354132 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107516 LOAD: AVG 0.331533 MAX 0.350947 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107516 LDB: =============== DONE WITH MIGRATION ================ 107516 Info: useSync: 1 useProxySync: 0 PRESSURE: 49772500 -39.4147 -279.621 -683.302 -279.621 -31.3551 230.25 -683.302 230.25 -159.844 GPRESSURE: 49772500 -162.843 -317.309 -623.631 -374.611 62.3903 203.764 -450.878 154.207 -40.7208 PRESSAVG: 49772500 61.2498 -4.7678 -13.0133 -4.7678 -100.677 21.1003 -13.0133 21.1003 -21.2112 GPRESSAVG: 49772500 60.3878 -4.50587 -11.4038 -3.26921 -101.133 22.4456 -11.8696 20.4709 -18.7335 TIMING: 49772500 CPU: 107517, 0.00972838/step Wall: 107517, 0.00972838/step, 0.61478 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49772500 1929.7641 10482.1207 6829.8145 96.3120 -81538.4292 656.8597 0.0000 0.0000 24527.0938 -37016.4643 311.6935 -61543.5581 -36848.6204 309.8472 -76.8714 -47.0579 350447.1423 -20.2128 -19.8261 PRESSURE: 49773000 -92.8682 -118.258 -172.859 -118.258 -218.63 282.303 -172.859 282.303 -171.122 GPRESSURE: 49773000 -86.2214 -182.002 -86.325 -54.4027 -211.984 183.611 -412.995 256.951 -140.891 PRESSAVG: 49773000 14.1206 -7.05392 9.31162 -7.05392 -12.317 -46.4446 9.31162 -46.4446 -4.15583 GPRESSAVG: 49773000 15.1174 -7.64438 7.26604 -8.86367 -11.8306 -47.3859 8.03614 -44.6892 -3.36399 TIMING: 49773000 CPU: 107522, 0.00965635/step Wall: 107522, 0.00965635/step, 0.608886 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49773000 1886.7835 10443.6261 6781.7592 99.6090 -81232.7055 399.2379 0.0000 0.0000 24314.7273 -37306.9625 308.9947 -61621.6898 -37123.2511 309.6936 -160.8736 -146.3654 350968.8609 -0.7841 -0.0257 PRESSURE: 49773500 -63.2538 -126.232 -33.161 -126.232 382.695 -180.128 -33.161 -180.128 -157.222 GPRESSURE: 49773500 119.414 -232.245 -19.147 -101.192 261.75 -41.1424 98.8308 -109.484 -232.775 PRESSAVG: 49773500 -12.6304 -7.79669 46.4407 -7.79669 -16.8788 -10.5411 46.4407 -10.5411 29.129 GPRESSAVG: 49773500 -11.9546 -8.06228 47.8273 -10.0662 -18.6157 -10.8343 46.9053 -10.3525 28.1338 TIMING: 49773500 CPU: 107527, 0.00973249/step Wall: 107527, 0.00973249/step, 0.612336 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49773500 1909.1083 10424.2701 6835.2686 86.0920 -81279.5033 549.5382 0.0000 0.0000 24381.2645 -37093.9615 309.8403 -61475.2260 -36919.4040 309.9727 54.0731 49.4628 350094.2153 -0.1268 -0.8122 LDB: ============= START OF LOAD BALANCING ============== 107531 LDB: ============== END OF LOAD BALANCING =============== 107531 LDB: =============== DONE WITH MIGRATION ================ 107531 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107532 LDB: Largest compute 782 load 0.040676 is 12.3% of average load 0.331472 LDB: Average compute 0.012467 is 3.8% of average load 0.331472 LDB: TIME 107532 LOAD: AVG 0.331472 MAX 0.35509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107532 LOAD: AVG 0.331472 MAX 0.35509 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107532 LOAD: AVG 0.331472 MAX 0.35112 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107532 LDB: =============== DONE WITH MIGRATION ================ 107532 Info: useSync: 1 useProxySync: 0 PRESSURE: 49774000 -228.477 131.763 183.804 131.763 -418.889 -224.533 183.804 -224.533 -458.201 GPRESSURE: 49774000 -131.673 191.29 24.7706 196.413 -262.949 -167.079 262.202 -166.404 -617.237 PRESSAVG: 49774000 1.93953 -1.22803 0.229714 -1.22803 -9.31468 -15.905 0.229714 -15.905 -6.74382 GPRESSAVG: 49774000 1.05502 -1.09687 0.629142 -0.916941 -10.9794 -16.7672 -1.94949 -17.434 -5.85374 TIMING: 49774000 CPU: 107532, 0.00981143/step Wall: 107532, 0.00981143/step, 0.61594 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49774000 1916.5489 10411.6734 6801.5992 85.9189 -81296.2473 587.6397 0.0000 0.0000 24499.1076 -36993.7595 311.3378 -61492.8671 -36813.6653 310.7051 -368.5224 -337.2863 350709.7108 -4.7063 -5.2594 PRESSURE: 49774500 -126.595 -0.662493 -373.084 -0.662493 -252.133 25.4388 -373.084 25.4388 561.413 GPRESSURE: 49774500 -135.281 39.0874 -425.156 -20.0747 -197.777 85.6467 -301.03 178.535 599.944 PRESSAVG: 49774500 57.4315 -46.1521 74.1675 -46.1521 -69.2013 -11.1143 74.1675 -11.1143 16.1218 GPRESSAVG: 49774500 59.2941 -47.6117 74.2794 -46.4004 -70.0703 -10.9359 72.6055 -9.62674 15.7614 TIMING: 49774500 CPU: 107537, 0.00963742/step Wall: 107537, 0.00963742/step, 0.603677 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49774500 1917.6127 10497.5004 6880.9997 89.9677 -81487.7299 745.6468 0.0000 0.0000 24342.0558 -37013.9468 309.3420 -61356.0026 -36839.4814 310.3456 60.8950 88.9620 350794.4104 1.4507 1.6617 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 -87.3862 14.1718 158.994 14.1718 728.366 -1.60922 158.994 -1.60922 190.452 GPRESSURE: 49775000 -129.948 -70.8071 225.074 143.321 632.468 -69.9277 320.541 -0.175349 408.545 PRESSAVG: 49775000 -0.228588 -1.40517 14.0955 -1.40517 -56.1377 21.0372 14.0955 21.0372 8.32404 GPRESSAVG: 49775000 -0.229787 -0.854217 13.7495 -0.483569 -55.3032 21.696 14.8517 21.032 9.11547 TIMING: 49775000 CPU: 107542, 0.00973568/step Wall: 107542, 0.00973568/step, 0.60848 hours remaining, 3958.652344 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: 49775000 1897.1415 10389.9893 6907.3109 85.3255 -81600.6647 735.6675 0.0000 0.0000 24466.0539 -37119.1761 310.9178 -61585.2301 -36931.6114 310.1765 277.1442 303.6882 349758.6094 -16.0141 -15.4725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49775000 LDB: ============= START OF LOAD BALANCING ============== 107547 LDB: ============== END OF LOAD BALANCING =============== 107547 LDB: =============== DONE WITH MIGRATION ================ 107547 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107547 LDB: Largest compute 100 load 0.042974 is 13.0% of average load 0.331580 LDB: Average compute 0.012479 is 3.8% of average load 0.331580 LDB: TIME 107547 LOAD: AVG 0.33158 MAX 0.361307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107547 LOAD: AVG 0.33158 MAX 0.361307 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107547 LOAD: AVG 0.33158 MAX 0.351206 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107547 LDB: =============== DONE WITH MIGRATION ================ 107547 Info: useSync: 1 useProxySync: 0 PRESSURE: 49775500 262.674 426.721 94.9174 426.721 401.599 -179.073 94.9174 -179.073 687.453 GPRESSURE: 49775500 270.646 221.866 129.452 385.592 508.136 -217.307 282.327 -197.764 643.561 PRESSAVG: 49775500 -30.4494 16.5069 34.4122 16.5069 -26.3157 -49.6558 34.4122 -49.6558 14.5907 GPRESSAVG: 49775500 -27.5825 14.8378 36.273 17.6425 -26.8995 -49.7142 33.6004 -50.1309 13.981 TIMING: 49775500 CPU: 107547, 0.00975332/step Wall: 107547, 0.00975331/step, 0.608227 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49775500 1925.1033 10505.7342 6856.8595 73.4583 -81713.7256 684.2821 0.0000 0.0000 24466.5426 -37201.7455 310.9240 -61668.2881 -37033.1482 309.6646 450.5753 474.1144 348378.0618 -14.0581 -13.5003 PRESSURE: 49776000 80.1136 114.938 -87.2005 114.938 210.7 -507.853 -87.2005 -507.853 -103.892 GPRESSURE: 49776000 31.35 -86.9077 87.0196 136.358 124.663 -488.39 41.5887 -438.973 26.7376 PRESSAVG: 49776000 60.2401 11.3328 41.189 11.3328 -17.9245 -38.4467 41.189 -38.4467 -19.453 GPRESSAVG: 49776000 60.2001 12.9745 38.9979 14.271 -17.0884 -37.8292 40.9972 -38.3005 -18.2548 TIMING: 49776000 CPU: 107552, 0.00970078/step Wall: 107552, 0.00970078/step, 0.603604 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49776000 1916.2825 10676.7783 6896.6156 79.0082 -81590.8343 707.4166 0.0000 0.0000 24326.4019 -36988.3313 309.1431 -61314.7332 -36819.4903 310.9785 62.3072 60.9168 349642.5957 7.6209 8.2856 PRESSURE: 49776500 206.806 -18.3434 106.605 -18.3434 -683.314 -37.7418 106.605 -37.7418 404.816 GPRESSURE: 49776500 58.571 164.019 70.5512 34.3412 -456.734 -28.5833 42.6733 -121.508 370.49 PRESSAVG: 49776500 7.75798 -12.0575 59.952 -12.0575 -20.7291 -65.5168 59.952 -65.5168 -4.59609 GPRESSAVG: 49776500 8.06297 -10.5986 59.2846 -14.3381 -20.95 -64.91 61.1782 -63.8162 -6.00634 TIMING: 49776500 CPU: 107556, 0.00967883/step Wall: 107556, 0.00967883/step, 0.600894 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49776500 1933.1706 10562.8847 6897.1884 97.0715 -81591.3898 698.7296 0.0000 0.0000 24332.2712 -37070.0738 309.2177 -61402.3450 -36885.0504 310.6675 -23.8972 -9.2242 350299.2192 -5.8558 -6.2978 LDB: ============= START OF LOAD BALANCING ============== 107562 LDB: ============== END OF LOAD BALANCING =============== 107562 LDB: =============== DONE WITH MIGRATION ================ 107562 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107563 LDB: Largest compute 782 load 0.046391 is 14.1% of average load 0.329719 LDB: Average compute 0.012457 is 3.8% of average load 0.329719 LDB: TIME 107563 LOAD: AVG 0.329719 MAX 0.354206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107563 LOAD: AVG 0.329719 MAX 0.354206 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107563 LOAD: AVG 0.329719 MAX 0.347222 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107563 LDB: =============== DONE WITH MIGRATION ================ 107563 Info: useSync: 1 useProxySync: 0 PRESSURE: 49777000 223.585 -222.831 350.356 -222.831 -63.0136 31.9767 350.356 31.9767 -299.168 GPRESSURE: 49777000 208.636 -271.142 241.553 -136.757 25.2152 123.567 140.179 -40.7845 -292.933 PRESSAVG: 49777000 -11.9267 -76.2215 -45.604 -76.2215 -22.6583 -53.4479 -45.604 -53.4479 -2.93392 GPRESSAVG: 49777000 -13.8503 -76.4459 -47.4762 -74.4244 -19.8556 -53.7137 -44.259 -53.3227 -1.28338 TIMING: 49777000 CPU: 107561, 0.00976233/step Wall: 107561, 0.00976233/step, 0.604722 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49777000 1928.4717 10424.7360 6832.9886 91.2480 -82047.5042 957.3732 0.0000 0.0000 24564.8772 -37247.8095 312.1737 -61812.6867 -37066.3867 309.6392 -46.1987 -19.6938 349323.3357 -12.5063 -11.6631 PRESSURE: 49777500 28.2213 -25.5274 -71.5511 -25.5274 55.7514 290.187 -71.5511 290.187 -362.109 GPRESSURE: 49777500 109.002 -61.3538 -198.8 -36.6106 119.294 163.527 -177.127 345.552 -424.412 PRESSAVG: 49777500 4.64355 0.903682 8.98066 0.903682 7.95904 -19.2835 8.98066 -19.2835 -8.03573 GPRESSAVG: 49777500 4.94611 -0.327865 10.0353 1.26417 8.35295 -19.0588 7.04318 -18.4148 -7.73277 TIMING: 49777500 CPU: 107566, 0.00968724/step Wall: 107566, 0.00968724/step, 0.598725 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49777500 1872.5379 10520.9332 6837.1983 85.7114 -81486.8045 636.3176 0.0000 0.0000 24371.0239 -37163.0823 309.7101 -61534.1061 -36981.1123 309.2973 -92.7120 -65.3718 350528.5481 1.5223 1.8554 PRESSURE: 49778000 -170.347 167.372 -408.196 167.372 -96.414 -36.295 -408.196 -36.295 84.3965 GPRESSURE: 49778000 -55.873 -15.4052 -430.229 131.22 -89.0738 -70.3394 -320.6 -10.574 42.2198 PRESSAVG: 49778000 -8.09382 -67.093 -7.26856 -67.093 -10.5472 24.0676 -7.26856 24.0676 -11.9425 GPRESSAVG: 49778000 -8.95575 -66.1842 -8.45002 -66.8014 -9.39522 24.4369 -5.59418 19.7028 -12.6722 TIMING: 49778000 CPU: 107571, 0.00967036/step Wall: 107571, 0.00967036/step, 0.596339 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49778000 1931.1767 10567.1801 6845.1577 91.2658 -81366.3293 540.9154 0.0000 0.0000 24496.3741 -36894.2595 311.3031 -61390.6336 -36710.2330 310.3529 -60.7882 -34.2423 350117.0462 -10.1945 -10.3411 PRESSURE: 49778500 403.91 -109.841 368.259 -109.841 -37.0401 107.773 368.259 107.773 -163.807 GPRESSURE: 49778500 540.214 82.8042 316.92 -170.357 -33.4937 -31.4271 342.612 -47.9495 -274.454 PRESSAVG: 49778500 28.0806 18.3502 -37.107 18.3502 -40.6149 81.7043 -37.107 81.7043 -20.2514 GPRESSAVG: 49778500 27.3842 16.858 -38.3883 17.4134 -40.1605 80.7151 -35.7495 82.8546 -20.354 TIMING: 49778500 CPU: 107576, 0.0096734/step Wall: 107576, 0.0096734/step, 0.595183 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49778500 2005.1304 10538.8746 6868.0017 90.2935 -81333.8462 619.9874 0.0000 0.0000 24484.7110 -36726.8476 311.1549 -61211.5586 -36544.9824 310.9382 67.6878 77.4220 348386.1748 -10.9286 -11.0434 LDB: ============= START OF LOAD BALANCING ============== 107578 LDB: ============== END OF LOAD BALANCING =============== 107578 LDB: =============== DONE WITH MIGRATION ================ 107578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107578 LDB: Largest compute 2515 load 0.040616 is 12.3% of average load 0.331515 LDB: Average compute 0.012496 is 3.8% of average load 0.331515 LDB: TIME 107578 LOAD: AVG 0.331515 MAX 0.355861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107578 LOAD: AVG 0.331515 MAX 0.355861 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107578 LOAD: AVG 0.331515 MAX 0.350509 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107578 LDB: =============== DONE WITH MIGRATION ================ 107578 Info: useSync: 1 useProxySync: 0 PRESSURE: 49779000 -364.394 -112.643 531.744 -112.643 -72.3577 -157.048 531.744 -157.048 334.089 GPRESSURE: 49779000 -238.115 -49.3615 337.117 19.2321 -56.6624 -119.623 298.889 -287.913 286.512 PRESSAVG: 49779000 22.9812 9.54908 -30.8539 9.54908 2.16367 24.6756 -30.8539 24.6756 14.4933 GPRESSAVG: 49779000 22.9169 11.2879 -30.4502 8.40806 1.7857 23.9425 -32.3119 23.9722 15.6026 TIMING: 49779000 CPU: 107581, 0.00975853/step Wall: 107581, 0.00975853/step, 0.599065 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49779000 1950.8533 10417.4632 6886.0617 97.2441 -81325.5273 674.3631 0.0000 0.0000 24518.1542 -36781.3876 311.5799 -61299.5418 -36603.3565 311.9329 -34.2211 -2.7554 349967.3253 13.2127 13.4350 PRESSURE: 49779500 -111.682 101.71 -95.8376 101.71 355.224 128.518 -95.8376 128.518 44.506 GPRESSURE: 49779500 -48.295 194.107 -98.9026 178.047 350.61 199.385 -37.3742 39.6378 29.5838 PRESSAVG: 49779500 42.1577 -17.6803 -42.7085 -17.6803 -43.3019 -3.38187 -42.7085 -3.38187 -17.2529 GPRESSAVG: 49779500 40.968 -19.7043 -42.5277 -14.7265 -43.0096 -1.94188 -41.6151 -3.26137 -16.56 TIMING: 49779500 CPU: 107585, 0.00972388/step Wall: 107585, 0.00972388/step, 0.595588 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49779500 1889.0401 10495.3237 6862.3170 88.8611 -81539.3960 640.0387 0.0000 0.0000 24462.0206 -37101.7949 310.8665 -61563.8154 -36915.4322 310.6743 96.0162 110.6329 348749.7024 -6.1324 -6.2005 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 81.9836 16.1363 144.403 16.1363 -171.098 -340.741 144.403 -340.741 -585.789 GPRESSURE: 49780000 0.564714 -154.925 214.827 227.07 -120.76 -241.228 60.8284 -377.2 -500.949 PRESSAVG: 49780000 61.9847 50.9067 44.3896 50.9067 -4.04541 21.3646 44.3896 21.3646 20.8842 GPRESSAVG: 49780000 61.2904 49.8797 46.2201 49.7084 -3.84153 22.7068 43.7053 21.7528 20.926 TIMING: 49780000 CPU: 107591, 0.0100248/step Wall: 107591, 0.0100248/step, 0.612625 hours remaining, 3958.652344 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: 49780000 1918.4550 10546.7345 6871.2789 88.3769 -81396.1520 451.5518 0.0000 0.0000 24272.6653 -37247.0897 308.4602 -61519.7549 -37067.4191 309.9589 -224.9676 -207.0479 347698.2015 26.2745 26.1250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49780000 LDB: ============= START OF LOAD BALANCING ============== 107594 LDB: ============== END OF LOAD BALANCING =============== 107594 LDB: =============== DONE WITH MIGRATION ================ 107594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107594 LDB: Largest compute 2547 load 0.042514 is 12.8% of average load 0.331575 LDB: Average compute 0.012521 is 3.8% of average load 0.331575 LDB: TIME 107594 LOAD: AVG 0.331575 MAX 0.353109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107594 LOAD: AVG 0.331575 MAX 0.353109 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107594 LOAD: AVG 0.331575 MAX 0.351189 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107594 LDB: =============== DONE WITH MIGRATION ================ 107594 Info: useSync: 1 useProxySync: 0 PRESSURE: 49780500 332.316 -90.1575 212.272 -90.1575 -458.933 -331.467 212.272 -331.467 -143.929 GPRESSURE: 49780500 222.086 -55.8406 176.369 -331.331 -475.788 -350.305 183.226 -377.595 24.5563 PRESSAVG: 49780500 40.8572 69.5085 -4.48532 69.5085 -62.1183 16.2342 -4.48532 16.2342 10.2288 GPRESSAVG: 49780500 40.1595 68.3357 -5.57498 67.6727 -60.936 14.9037 -6.04494 16.4566 10.3783 TIMING: 49780500 CPU: 107595, 0.00981909/step Wall: 107595, 0.00981909/step, 0.598692 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49780500 1931.6893 10452.7153 6821.4820 86.1537 -81553.8188 663.2935 0.0000 0.0000 24360.8775 -37237.6075 309.5812 -61598.4850 -37070.6920 309.4168 -90.1819 -76.3819 350659.2369 -3.6774 -3.4660 PRESSURE: 49781000 429.14 90.2012 151.507 90.2012 282.298 278.931 151.507 278.931 51.3815 GPRESSURE: 49781000 467.148 97.2216 257.487 74.4171 345.722 357.86 244.734 308.706 80.096 PRESSAVG: 49781000 42.8378 12.3213 -18.0101 12.3213 -3.51083 9.83594 -18.0101 9.83594 -3.07748 GPRESSAVG: 49781000 43.927 12.6938 -16.8723 12.4128 -4.22529 8.79407 -18.2071 8.97031 -4.17076 TIMING: 49781000 CPU: 107600, 0.00971168/step Wall: 107600, 0.00971168/step, 0.590794 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49781000 1888.9974 10484.4583 6861.5620 83.3029 -81764.5499 890.2928 0.0000 0.0000 24508.5381 -37047.3983 311.4577 -61555.9364 -36870.1974 308.8604 254.2733 297.6553 349462.6473 12.0832 11.8437 PRESSURE: 49781500 238.176 -240.925 -256.552 -240.925 392.956 -110.769 -256.552 -110.769 -17.1535 GPRESSURE: 49781500 212.925 -163.63 -310.318 -220.734 372.001 -192.035 -348.079 -130.502 85.5007 PRESSAVG: 49781500 -8.68007 -28.2924 -47.3911 -28.2924 54.7425 -6.68198 -47.3911 -6.68198 -0.305439 GPRESSAVG: 49781500 -9.70938 -28.6487 -48.0638 -28.4507 54.0531 -6.09316 -47.7368 -6.15179 -0.0242396 TIMING: 49781500 CPU: 107605, 0.00976292/step Wall: 107605, 0.00976292/step, 0.592555 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49781500 1991.1893 10504.5490 6888.1067 97.1782 -81211.9368 621.6600 0.0000 0.0000 24499.5231 -36609.7306 311.3431 -61109.2537 -36428.3466 311.0329 204.6595 223.4756 349677.3846 15.2523 14.7732 LDB: ============= START OF LOAD BALANCING ============== 107609 LDB: ============== END OF LOAD BALANCING =============== 107609 LDB: =============== DONE WITH MIGRATION ================ 107609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107610 LDB: Largest compute 95 load 0.042307 is 12.8% of average load 0.331228 LDB: Average compute 0.012500 is 3.8% of average load 0.331228 LDB: TIME 107610 LOAD: AVG 0.331228 MAX 0.350717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107610 LOAD: AVG 0.331228 MAX 0.350717 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107610 LOAD: AVG 0.331228 MAX 0.350717 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107610 LDB: =============== DONE WITH MIGRATION ================ 107610 Info: useSync: 1 useProxySync: 0 PRESSURE: 49782000 635.362 499.763 97.1503 499.763 630.606 -105.14 97.1503 -105.14 -53.83 GPRESSURE: 49782000 615.225 262.824 136.436 333.792 862.857 -95.8973 -9.54659 -58.2239 -175.396 PRESSAVG: 49782000 -12.8498 35.0004 69.1994 35.0004 32.82 -40.0185 69.1994 -40.0185 0.563293 GPRESSAVG: 49782000 -11.8152 37.9632 68.5467 34.0092 32.5703 -40.7354 70.3529 -40.8742 -0.3075 TIMING: 49782000 CPU: 107610, 0.00977363/step Wall: 107610, 0.00977363/step, 0.591848 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49782000 1917.3223 10373.8756 6754.2575 86.2645 -81347.4820 682.5285 0.0000 0.0000 24711.1686 -36822.0651 314.0327 -61533.2337 -36641.7724 311.8892 404.0457 434.2287 348688.5120 6.8445 6.8159 PRESSURE: 49782500 -550.686 306.014 51.7613 306.014 -271.923 -89.7926 51.7613 -89.7926 606.047 GPRESSURE: 49782500 -467.575 238.906 104.267 280.671 -237.63 -103.956 57.0733 -92.0295 485.317 PRESSAVG: 49782500 -39.9753 -10.6623 -22.6095 -10.6623 52.2946 16.5679 -22.6095 16.5679 30.3809 GPRESSAVG: 49782500 -40.3479 -11.6824 -21.3158 -9.60367 52.1013 15.0672 -22.0309 17.1926 29.8568 TIMING: 49782500 CPU: 107615, 0.00971794/step Wall: 107615, 0.00971794/step, 0.587126 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49782500 1843.8873 10406.5786 6858.8116 84.3829 -81364.0964 576.7292 0.0000 0.0000 24384.8403 -37208.8665 309.8857 -61593.7068 -37033.5352 310.0620 -72.1875 -73.2960 350104.7932 14.2334 13.8701 PRESSURE: 49783000 -144.901 -81.3248 -187.194 -81.3248 92.6601 -297.764 -187.194 -297.764 35.4128 GPRESSURE: 49783000 -306.277 23.0189 -250.521 -147.63 249.149 -312.578 -61.9821 -236.193 46.923 PRESSAVG: 49783000 -44.1189 23.3861 19.2234 23.3861 4.35492 32.776 19.2234 32.776 19.9451 GPRESSAVG: 49783000 -45.6253 26.0084 18.5047 21.6987 5.05763 33.4854 18.219 32.7101 18.3364 TIMING: 49783000 CPU: 107620, 0.00973895/step Wall: 107620, 0.00973895/step, 0.587042 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49783000 1927.7835 10513.7516 6818.9190 97.0276 -81462.8392 629.5044 0.0000 0.0000 24339.5534 -37136.2997 309.3102 -61475.8531 -36959.5976 308.8344 -5.6093 -3.4018 349930.7164 -6.6063 -7.4104 LDB: ============= START OF LOAD BALANCING ============== 107625 LDB: ============== END OF LOAD BALANCING =============== 107625 LDB: =============== DONE WITH MIGRATION ================ 107625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107625 LDB: Largest compute 2547 load 0.043689 is 13.2% of average load 0.329858 LDB: Average compute 0.012472 is 3.8% of average load 0.329858 LDB: TIME 107625 LOAD: AVG 0.329858 MAX 0.354693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107625 LOAD: AVG 0.329858 MAX 0.354693 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107625 LOAD: AVG 0.329858 MAX 0.349202 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107625 LDB: =============== DONE WITH MIGRATION ================ 107625 Info: useSync: 1 useProxySync: 0 PRESSURE: 49783500 235.634 -305.01 44.8958 -305.01 -327.954 47.9437 44.8958 47.9437 179.477 GPRESSURE: 49783500 58.7524 -392.363 76.593 -357.057 -49.6918 -61.2695 39.4169 36.1791 180.486 PRESSAVG: 49783500 35.5916 -21.6018 51.1729 -21.6018 -7.40359 29.7285 51.1729 29.7285 20.5469 GPRESSAVG: 49783500 36.0195 -21.6221 51.3614 -20.3855 -7.53878 28.5633 48.9775 29.0444 20.5249 TIMING: 49783500 CPU: 107625, 0.00970601/step Wall: 107625, 0.009706/step, 0.583708 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49783500 1902.8549 10430.7788 6884.9028 95.9275 -81477.1137 682.6889 0.0000 0.0000 24711.6989 -36768.2619 314.0395 -61479.9607 -36580.2351 311.0578 29.0520 63.1822 348732.9479 16.2450 16.3352 PRESSURE: 49784000 96.0555 62.4235 -249.717 62.4235 175.558 -203.704 -249.717 -203.704 -329.856 GPRESSURE: 49784000 138.979 213.267 -243.29 4.46399 330.919 -294.468 -326.185 -231.358 -436.207 PRESSAVG: 49784000 19.7098 13.7452 -11.437 13.7452 28.0653 29.7577 -11.437 29.7577 -6.61709 GPRESSAVG: 49784000 20.0645 13.8261 -11.0142 13.251 28.1577 30.4322 -10.1604 30.0198 -6.81546 TIMING: 49784000 CPU: 107629, 0.00963809/step Wall: 107629, 0.00963809/step, 0.578285 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49784000 1910.7900 10380.3669 6894.9271 97.4655 -81685.0889 804.0420 0.0000 0.0000 24412.2106 -37185.2867 310.2335 -61597.4973 -36999.8717 310.4719 -19.4143 11.2303 348511.9169 13.7193 13.8023 PRESSURE: 49784500 -540.015 270.592 -82.9803 270.592 27.1576 -75.5127 -82.9803 -75.5127 -148.734 GPRESSURE: 49784500 -437.879 209.829 -236.713 164.781 -50.0693 -128.196 -152.507 -137.911 -43.1579 PRESSAVG: 49784500 30.1619 37.06 -0.448668 37.06 53.4108 -46.3156 -0.448668 -46.3156 6.47268 GPRESSAVG: 49784500 31.7756 34.9797 0.844391 37.0693 51.947 -47.3375 -1.42658 -48.3765 6.66492 TIMING: 49784500 CPU: 107634, 0.00967508/step Wall: 107634, 0.00967508/step, 0.579161 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49784500 1859.9109 10473.6728 6883.4321 93.6716 -81546.8022 591.1241 0.0000 0.0000 24331.4557 -37313.5350 309.2073 -61644.9907 -37133.7373 309.3562 -220.5304 -177.0355 350204.1804 30.0151 30.1292 LDB: ============= START OF LOAD BALANCING ============== 107640 LDB: ============== END OF LOAD BALANCING =============== 107640 LDB: =============== DONE WITH MIGRATION ================ 107640 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107641 LDB: Largest compute 2547 load 0.044660 is 13.5% of average load 0.331144 LDB: Average compute 0.012446 is 3.8% of average load 0.331144 LDB: TIME 107641 LOAD: AVG 0.331144 MAX 0.351798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107641 LOAD: AVG 0.331144 MAX 0.351798 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107641 LOAD: AVG 0.331144 MAX 0.350657 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107641 LDB: =============== DONE WITH MIGRATION ================ 107641 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 -323.845 311.254 -217.936 311.254 170.632 -123.853 -217.936 -123.853 -6.78979 GPRESSURE: 49785000 -139.791 168.107 -148.784 238.459 129.514 -120.393 -470.58 -206.635 -107.196 PRESSAVG: 49785000 -3.01492 36.1483 -12.5494 36.1483 -9.96396 -41.2054 -12.5494 -41.2054 -19.9434 GPRESSAVG: 49785000 -3.03415 38.0606 -12.7995 36.8168 -9.31671 -41.164 -13.4093 -38.6372 -20.9004 TIMING: 49785000 CPU: 107639, 0.00984653/step Wall: 107639, 0.00984653/step, 0.588057 hours remaining, 3958.652344 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: 49785000 1893.3440 10522.5193 6810.5619 100.8946 -82007.4238 885.3594 0.0000 0.0000 24267.0576 -37527.6868 308.3889 -61794.7445 -37359.3923 308.6062 -53.3341 -39.1580 349679.8477 -10.9741 -11.0837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49785000 PRESSURE: 49785500 -137.865 -86.2383 125.476 -86.2383 293.426 -111.109 125.476 -111.109 92.8592 GPRESSURE: 49785500 -46.3884 -76.8735 107.719 -90.1564 282.283 -214.606 182.047 -150.698 98.8006 PRESSAVG: 49785500 -41.9487 18.3169 2.05165 18.3169 -30.4645 34.0216 2.05165 34.0216 33.7263 GPRESSAVG: 49785500 -43.2616 17.2602 3.84039 19.3252 -28.434 32.9564 1.6405 34.4596 34.7393 TIMING: 49785500 CPU: 107644, 0.00974024/step Wall: 107644, 0.00974024/step, 0.580356 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49785500 1880.7073 10384.6253 6823.2213 87.1277 -81361.5694 662.5127 0.0000 0.0000 24307.3615 -37216.0137 308.9011 -61523.3751 -37040.4328 309.4424 82.8065 111.5652 350163.4512 -12.8956 -12.3187 PRESSURE: 49786000 -353.285 179.054 41.2148 179.054 -89.746 308.024 41.2148 308.024 -88.7323 GPRESSURE: 49786000 -367.868 246.735 54.8483 230.229 -1.36213 225.75 23.9394 470.34 -71.685 PRESSAVG: 49786000 20.3011 21.7649 12.9602 21.7649 -33.7963 28.5016 12.9602 28.5016 -19.3181 GPRESSAVG: 49786000 20.8369 23.1605 13.4573 22.6282 -34.4631 26.6295 11.733 28.766 -19.1331 TIMING: 49786000 CPU: 107649, 0.00967338/step Wall: 107649, 0.00967338/step, 0.575029 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49786000 1868.4186 10446.2876 6925.4179 88.5877 -81477.1982 634.1331 0.0000 0.0000 24486.2697 -37028.0836 311.1747 -61514.3533 -36832.0367 311.5050 -177.2543 -146.9718 349485.9966 -10.9378 -10.9198 PRESSURE: 49786500 107.802 176.225 -244.528 176.225 86.6481 41.6702 -244.528 41.6702 -286.488 GPRESSURE: 49786500 113.16 2.89591 -109.408 206.418 83.5687 -48.3453 2.32975 -110.288 -220.625 PRESSAVG: 49786500 -6.35451 -7.10736 -23.4111 -7.10736 7.26952 39.732 -23.4111 39.732 5.76187 GPRESSAVG: 49786500 -6.68531 -6.23375 -20.7134 -8.02767 5.72775 39.403 -25.3621 39.5699 4.72826 TIMING: 49786500 CPU: 107654, 0.00970107/step Wall: 107654, 0.00970107/step, 0.575327 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49786500 1847.6619 10517.2749 6848.2800 95.3381 -81603.8197 893.3323 0.0000 0.0000 24246.6960 -37155.2365 308.1302 -61401.9325 -36975.4241 310.4039 -30.6792 -7.9654 350723.7436 2.2256 1.2569 LDB: ============= START OF LOAD BALANCING ============== 107656 LDB: ============== END OF LOAD BALANCING =============== 107656 LDB: =============== DONE WITH MIGRATION ================ 107656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107656 LDB: Largest compute 2547 load 0.043171 is 13.1% of average load 0.328932 LDB: Average compute 0.012414 is 3.8% of average load 0.328932 LDB: TIME 107656 LOAD: AVG 0.328932 MAX 0.352263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107656 LOAD: AVG 0.328932 MAX 0.352263 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107656 LOAD: AVG 0.328932 MAX 0.348484 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107656 LDB: =============== DONE WITH MIGRATION ================ 107656 Info: useSync: 1 useProxySync: 0 PRESSURE: 49787000 31.1301 -221.281 -176.501 -221.281 -388.545 138.255 -176.501 138.255 -0.806996 GPRESSURE: 49787000 -7.13763 -258.69 -169.927 -219.569 -380.803 100.531 -220.898 133.588 86.2344 PRESSAVG: 49787000 -5.61944 9.8091 38.0372 9.8091 -26.2503 -45.5636 38.0372 -45.5636 -9.38568 GPRESSAVG: 49787000 -6.73393 7.23834 38.8831 10.929 -24.9155 -44.8114 39.4759 -43.7735 -9.38947 TIMING: 49787000 CPU: 107659, 0.0097133/step Wall: 107659, 0.0097133/step, 0.574704 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49787000 1891.1859 10533.0819 6854.0406 89.5452 -81573.8271 725.1786 0.0000 0.0000 24471.3041 -37009.4908 310.9845 -61480.7949 -36829.1482 310.2116 -119.4072 -100.5688 350801.6969 -13.7518 -13.6796 PRESSURE: 49787500 377.121 414.86 57.8396 414.86 -14.5368 330.784 57.8396 330.784 379.463 GPRESSURE: 49787500 191.529 250.813 74.8559 339.091 204.713 305.927 259.234 332.168 457.624 PRESSAVG: 49787500 -2.16057 4.51494 -7.7846 4.51494 6.70914 17.3466 -7.7846 17.3466 45.3165 GPRESSAVG: 49787500 -0.209927 3.12971 -8.72562 3.71933 7.57775 18.4291 -6.13921 17.9143 43.9652 TIMING: 49787500 CPU: 107663, 0.00968612/step Wall: 107663, 0.00968612/step, 0.57175 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49787500 1921.1025 10456.8462 6841.6173 90.1589 -81386.6220 638.4819 0.0000 0.0000 24244.9643 -37193.4509 308.1082 -61438.4152 -37018.3425 310.2249 247.3492 284.6220 350671.7291 16.6217 17.1110 PRESSURE: 49788000 91.744 155.251 238.797 155.251 200.093 -69.8606 238.797 -69.8606 94.3629 GPRESSURE: 49788000 208.717 215.542 248.668 78.9469 108.34 -102.731 -21.7481 17.4416 175.568 PRESSAVG: 49788000 4.40228 50.7185 51.2076 50.7185 55.7236 -37.2039 51.2076 -37.2039 -25.5185 GPRESSAVG: 49788000 4.31375 53.3356 51.7553 48.9305 55.2597 -37.4253 48.3132 -38.2045 -24.9288 TIMING: 49788000 CPU: 107668, 0.0097179/step Wall: 107668, 0.0097179/step, 0.572276 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49788000 1892.3579 10520.9498 6864.2007 83.0406 -81384.7555 496.9057 0.0000 0.0000 24291.4381 -37235.8628 308.6988 -61527.3009 -37066.6228 308.6862 128.7332 164.2083 348252.8010 11.5358 11.5482 LDB: ============= START OF LOAD BALANCING ============== 107671 LDB: ============== END OF LOAD BALANCING =============== 107671 LDB: =============== DONE WITH MIGRATION ================ 107671 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107672 LDB: Largest compute 2636 load 0.042972 is 13.0% of average load 0.330678 LDB: Average compute 0.012485 is 3.8% of average load 0.330678 LDB: TIME 107672 LOAD: AVG 0.330678 MAX 0.367518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107672 LOAD: AVG 0.330678 MAX 0.367518 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107672 LOAD: AVG 0.330678 MAX 0.350213 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107672 LDB: =============== DONE WITH MIGRATION ================ 107672 Info: useSync: 1 useProxySync: 0 PRESSURE: 49788500 198.303 232.158 243.93 232.158 419.685 -249.044 243.93 -249.044 14.9946 GPRESSURE: 49788500 129.046 264.201 231.644 299.72 409.647 -171.571 358.073 -304.381 122.08 PRESSAVG: 49788500 -26.545 23.1103 2.36061 23.1103 -9.22273 -55.673 2.36061 -55.673 16.5519 GPRESSAVG: 49788500 -28.6241 22.8283 0.919243 23.8087 -10.0126 -55.2541 5.22055 -55.0818 16.4823 TIMING: 49788500 CPU: 107673, 0.00980918/step Wall: 107673, 0.00980918/step, 0.576289 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49788500 1952.1292 10363.2751 6816.0763 87.6861 -81740.2968 873.5243 0.0000 0.0000 24636.0056 -37011.6001 313.0776 -61647.6058 -36829.4318 310.3600 210.9941 220.2577 349298.4216 -6.4053 -7.3848 PRESSURE: 49789000 -147.36 -22.4035 -77.1813 -22.4035 -159.595 -130.023 -77.1813 -130.023 104.005 GPRESSURE: 49789000 -68.9054 -16.9397 -147.528 -133.255 -54.991 -106.216 -211.07 -16.557 106.339 PRESSAVG: 49789000 17.0525 42.5815 -33.9841 42.5815 -69.3649 10.6077 -33.9841 10.6077 -30.6022 GPRESSAVG: 49789000 17.0568 44.3347 -31.7824 41.293 -70.4306 10.7166 -32.7927 10.628 -31.6816 TIMING: 49789000 CPU: 107678, 0.00973054/step Wall: 107678, 0.00973054/step, 0.570318 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49789000 1967.7532 10427.3713 6883.4098 90.2722 -81615.4621 672.2860 0.0000 0.0000 24346.5046 -37227.8650 309.3985 -61574.3696 -37051.4329 310.1430 -67.6499 -5.8525 351302.8599 -27.6382 -28.3518 PRESSURE: 49789500 -76.6368 -103.799 -150.853 -103.799 308.776 -48.4409 -150.853 -48.4409 596.535 GPRESSURE: 49789500 184.352 -172.805 -168.034 -261.804 253.461 48.769 -4.1619 -198.559 423.578 PRESSAVG: 49789500 -2.92332 41.468 -2.62794 41.468 -58.1305 39.0003 -2.62794 39.0003 -16.7792 GPRESSAVG: 49789500 -2.79904 36.7223 -3.36344 44.9349 -55.8873 39.7939 -3.60149 37.8481 -18.5981 TIMING: 49789500 CPU: 107683, 0.00971403/step Wall: 107683, 0.00971403/step, 0.568001 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49789500 1920.3864 10393.7030 6802.0280 93.5935 -81578.7072 911.5778 0.0000 0.0000 24441.0319 -37016.3866 310.5998 -61457.4185 -36839.1847 309.7186 276.2248 287.1303 349725.6905 -25.9443 -25.7615 LDB: ============= START OF LOAD BALANCING ============== 107687 LDB: ============== END OF LOAD BALANCING =============== 107687 LDB: =============== DONE WITH MIGRATION ================ 107687 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107687 LDB: Largest compute 2605 load 0.044346 is 13.5% of average load 0.329298 LDB: Average compute 0.012467 is 3.8% of average load 0.329298 LDB: TIME 107687 LOAD: AVG 0.329298 MAX 0.358653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107687 LOAD: AVG 0.329298 MAX 0.358653 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107687 LOAD: AVG 0.329298 MAX 0.347861 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107687 LDB: =============== DONE WITH MIGRATION ================ 107687 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 -62.2253 47.855 108.211 47.855 917.886 44.3949 108.211 44.3949 437.444 GPRESSURE: 49790000 127.617 59.1216 -132.268 54.209 784.362 -39.6585 -9.48904 7.30863 488.816 PRESSAVG: 49790000 -5.62873 -3.48432 4.82924 -3.48432 -44.3091 30.3926 4.82924 30.3926 12.0165 GPRESSAVG: 49790000 -6.96287 -3.43947 7.04039 -4.04973 -44.5058 29.9938 4.06913 31.2723 12.0025 TIMING: 49790000 CPU: 107688, 0.00974969/step Wall: 107688, 0.00974969/step, 0.568732 hours remaining, 3958.652344 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: 49790000 1876.9013 10420.1922 6859.7151 78.1886 -81837.2594 923.2467 0.0000 0.0000 24665.7572 -37013.2582 313.4557 -61679.0154 -36837.4612 310.2220 431.0346 466.9316 348806.9902 -12.6404 -13.1554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49790000 PRESSURE: 49790500 -154.189 115.711 354.186 115.711 -104.65 -57.3741 354.186 -57.3741 -11.4477 GPRESSURE: 49790500 -197.796 121.56 322.288 37.3175 45.7759 64.7366 351.579 -194.316 -62.7464 PRESSAVG: 49790500 9.30158 -4.73621 23.5691 -4.73621 -9.02881 63.186 23.5691 63.186 12.3705 GPRESSAVG: 49790500 8.94541 -4.30922 22.6147 -5.35571 -7.375 63.2928 22.9191 62.8492 11.7867 TIMING: 49790500 CPU: 107693, 0.00973213/step Wall: 107693, 0.00973213/step, 0.566356 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49790500 1848.9456 10553.4943 6883.8880 102.2447 -81533.3169 761.5935 0.0000 0.0000 24467.5594 -36915.5915 310.9369 -61383.1509 -36737.3147 311.0630 -90.0956 -71.5888 351226.7737 4.2144 4.4524 PRESSURE: 49791000 -480.309 -12.6701 -3.53144 -12.6701 85.8791 -83.9538 -3.53144 -83.9538 401.685 GPRESSURE: 49791000 -358.394 207.612 -60.0085 -19.9732 72.6833 -88.604 74.4183 -13.3396 349.766 PRESSAVG: 49791000 19.0042 8.06792 -46.2916 8.06792 -20.5384 38.4416 -46.2916 38.4416 23.6876 GPRESSAVG: 49791000 19.6494 8.67743 -46.645 9.18044 -20.7915 37.1933 -46.3519 39.2702 25.6865 TIMING: 49791000 CPU: 107698, 0.0097132/step Wall: 107698, 0.0097132/step, 0.563905 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49791000 1844.3431 10511.5633 6852.2007 87.5075 -81364.4617 497.1139 0.0000 0.0000 24482.5742 -37089.1592 311.1277 -61571.7333 -36910.4973 310.0791 2.4182 21.3519 349418.2207 7.3844 8.1815 LDB: ============= START OF LOAD BALANCING ============== 107703 LDB: ============== END OF LOAD BALANCING =============== 107703 LDB: =============== DONE WITH MIGRATION ================ 107703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107703 LDB: Largest compute 130 load 0.044291 is 13.4% of average load 0.331133 LDB: Average compute 0.012438 is 3.8% of average load 0.331133 LDB: TIME 107703 LOAD: AVG 0.331133 MAX 0.358536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107703 LOAD: AVG 0.331133 MAX 0.358536 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107703 LOAD: AVG 0.331133 MAX 0.350784 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107703 LDB: =============== DONE WITH MIGRATION ================ 107703 Info: useSync: 1 useProxySync: 0 PRESSURE: 49791500 226.49 -81.5687 -33.1483 -81.5687 -158.886 198.052 -33.1483 198.052 19.3732 GPRESSURE: 49791500 205.711 -37.6782 149.745 112.526 37.5136 287.155 36.3721 242.183 -114.05 PRESSAVG: 49791500 -9.99943 -6.13497 3.60588 -6.13497 -30.4187 11.6868 3.60588 11.6868 -9.03337 GPRESSAVG: 49791500 -9.84846 -7.05261 3.90513 -5.16857 -29.4274 11.2081 3.19977 11.8737 -9.49337 TIMING: 49791500 CPU: 107702, 0.00975503/step Wall: 107702, 0.00975504/step, 0.564979 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49791500 1872.8212 10314.8413 6832.2375 90.6176 -81485.6630 596.1021 0.0000 0.0000 24302.2687 -37476.7746 308.8364 -61779.0434 -37298.8880 309.8395 28.9922 43.0582 349683.6946 -16.4838 -16.2564 PRESSURE: 49792000 -120.062 254.022 -291.328 254.022 264.523 289.393 -291.328 289.393 -196.571 GPRESSURE: 49792000 -33.9377 83.0667 -213.103 322.136 189.898 281.016 -428.165 330.321 -165.494 PRESSAVG: 49792000 16.6265 52.173 12.4122 52.173 -22.9226 -26.9392 12.4122 -26.9392 5.82979 GPRESSAVG: 49792000 17.9878 51.9516 13.3498 52.8885 -22.5897 -25.3481 11.1263 -25.3179 5.51846 TIMING: 49792000 CPU: 107707, 0.0096551/step Wall: 107707, 0.0096551/step, 0.55785 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49792000 1863.1932 10500.7267 6861.8323 94.3192 -81568.2454 656.6515 0.0000 0.0000 24367.8509 -37223.6716 309.6698 -61591.5225 -37046.3545 308.8412 -17.3700 -3.1780 351708.9904 -0.1554 0.3055 PRESSURE: 49792500 21.7944 -57.0441 -116.77 -57.0441 -1062.79 136.289 -116.77 136.289 385.119 GPRESSURE: 49792500 12.6484 155.353 -167.932 -125.789 -961.321 86.3289 -66.153 39.1393 329.192 PRESSAVG: 49792500 68.5155 30.5054 11.8704 30.5054 -40.1937 -15.7274 11.8704 -15.7274 -21.2486 GPRESSAVG: 49792500 69.6294 30.5517 12.6986 29.7257 -40.3029 -17.1394 13.4932 -15.5091 -21.8214 TIMING: 49792500 CPU: 107712, 0.00967673/step Wall: 107712, 0.00967673/step, 0.557756 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49792500 1890.9555 10443.5690 6835.5905 83.5705 -81322.5745 470.0782 0.0000 0.0000 24243.0562 -37355.7546 308.0839 -61598.8108 -37183.4399 309.0106 -218.6238 -206.4936 349141.2922 2.3577 2.5017 LDB: ============= START OF LOAD BALANCING ============== 107718 LDB: ============== END OF LOAD BALANCING =============== 107718 LDB: =============== DONE WITH MIGRATION ================ 107718 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107719 LDB: Largest compute 2527 load 0.042835 is 12.9% of average load 0.332001 LDB: Average compute 0.012493 is 3.8% of average load 0.332001 LDB: TIME 107719 LOAD: AVG 0.332001 MAX 0.35385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107719 LOAD: AVG 0.332001 MAX 0.35385 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107719 LOAD: AVG 0.332001 MAX 0.351618 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107719 LDB: =============== DONE WITH MIGRATION ================ 107719 Info: useSync: 1 useProxySync: 0 PRESSURE: 49793000 -12.6242 -248.534 206.552 -248.534 -261.204 234.63 206.552 234.63 -186.545 GPRESSURE: 49793000 46.3086 -244.381 303.001 -89.1836 -348.175 220.07 255.764 103.887 -132.032 PRESSAVG: 49793000 56.7993 12.4537 8.90231 12.4537 39.4219 6.28995 8.90231 6.28995 45.0132 GPRESSAVG: 49793000 55.7041 12.4177 8.07411 14.7876 38.5549 5.85655 9.89929 6.87074 47.041 TIMING: 49793000 CPU: 107717, 0.00978165/step Wall: 107717, 0.00978165/step, 0.562445 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49793000 1948.7199 10432.0649 6847.6181 94.9126 -81565.0313 601.1401 0.0000 0.0000 24361.4980 -37279.0777 309.5891 -61640.5756 -37105.4752 309.2777 -153.4580 -144.6330 350178.1240 47.0781 47.1000 PRESSURE: 49793500 -277.89 57.7339 -1.02934 57.7339 197.427 -203.798 -1.02934 -203.798 -53.5414 GPRESSURE: 49793500 -211.223 -52.7549 9.24005 58.3123 127.103 -303.684 -138.647 -44.3943 51.9475 PRESSAVG: 49793500 -15.6789 -9.60653 3.7977 -9.60653 -16.2563 -47.3251 3.7977 -47.3251 0.227595 GPRESSAVG: 49793500 -15.0242 -9.32528 5.72827 -10.5944 -17.42 -47.1831 3.17773 -46.1691 1.5314 TIMING: 49793500 CPU: 107722, 0.00979262/step Wall: 107722, 0.00979262/step, 0.561716 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49793500 1870.7811 10544.2561 6847.9676 88.3878 -81710.2029 769.4947 0.0000 0.0000 24326.1544 -37263.1612 309.1399 -61589.3156 -37091.7418 309.7176 -44.6681 -10.7241 349291.5713 -10.5692 -10.3043 PRESSURE: 49794000 107.685 -331.343 -67.7167 -331.343 78.1045 -85.6662 -67.7167 -85.6662 -398.502 GPRESSURE: 49794000 160.923 -354.814 -106.513 -129.959 91.6935 -74.9628 -40.0537 49.757 -353.97 PRESSAVG: 49794000 32.9366 -12.9672 14.9678 -12.9672 -47.7225 -87.674 14.9678 -87.674 -9.02951 GPRESSAVG: 49794000 32.4938 -14.7286 16.1202 -11.4748 -45.9826 -86.0378 16.5323 -89.8337 -8.90962 TIMING: 49794000 CPU: 107727, 0.00969465/step Wall: 107727, 0.00969465/step, 0.55475 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49794000 1872.0950 10517.9950 6797.2975 80.5955 -81393.6847 670.0332 0.0000 0.0000 24614.8842 -36840.7843 312.8092 -61455.6685 -36666.4071 310.9531 -70.9043 -33.7845 350856.3387 -7.9385 -7.4661 PRESSURE: 49794500 -255.053 191.136 -505.855 191.136 -347.44 209.881 -505.855 209.881 -393.204 GPRESSURE: 49794500 -165.535 224.872 -339.332 83.2931 -398.973 232.524 -515.321 187.889 -355.494 PRESSAVG: 49794500 33.6139 11.9148 -18.619 11.9148 -29.3552 -17.907 -18.619 -17.907 0.742867 GPRESSAVG: 49794500 33.8742 11.9616 -17.993 9.67081 -29.408 -17.8342 -17.8888 -16.6302 0.333426 TIMING: 49794500 CPU: 107732, 0.00967831/step Wall: 107732, 0.00967831/step, 0.55247 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49794500 1955.5933 10601.6159 6866.4538 86.4163 -81389.7710 686.1914 0.0000 0.0000 24289.7429 -36903.7574 308.6772 -61193.5003 -36733.0750 310.4144 -331.8989 -306.6674 351745.8615 1.6672 1.5999 LDB: ============= START OF LOAD BALANCING ============== 107734 LDB: ============== END OF LOAD BALANCING =============== 107734 LDB: =============== DONE WITH MIGRATION ================ 107734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107734 LDB: Largest compute 100 load 0.042635 is 12.9% of average load 0.330193 LDB: Average compute 0.012442 is 3.8% of average load 0.330193 LDB: TIME 107734 LOAD: AVG 0.330193 MAX 0.358504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107734 LOAD: AVG 0.330193 MAX 0.358504 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107734 LOAD: AVG 0.330193 MAX 0.349719 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107734 LDB: =============== DONE WITH MIGRATION ================ 107734 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 -383.067 -387.296 -253.261 -387.296 -538.72 153.332 -253.261 153.332 146.969 GPRESSURE: 49795000 -513.834 -370.949 -40.9232 -564.719 -519.558 143.375 -128.638 275.102 256.021 PRESSAVG: 49795000 40.2976 2.24152 17.7343 2.24152 -48.9309 -14.4703 17.7343 -14.4703 27.7603 GPRESSAVG: 49795000 40.311 0.914105 18.9913 3.35527 -45.71 -16.3948 15.3184 -11.9345 27.4328 TIMING: 49795000 CPU: 107736, 0.00979009/step Wall: 107736, 0.00979009/step, 0.557491 hours remaining, 3958.652344 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: 49795000 1962.9835 10532.4777 6862.3946 88.2640 -81123.5820 452.0549 0.0000 0.0000 24404.0830 -36821.3243 310.1303 -61225.4073 -36642.2870 311.1904 -258.2727 -259.1238 352123.5231 6.3757 7.3446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49795000 PRESSURE: 49795500 -60.055 -100.672 378.844 -100.672 -286.89 16.8129 378.844 16.8129 -120.859 GPRESSURE: 49795500 -25.1513 -235.783 362.526 -14.9156 -220.223 -46.9583 505.193 60.8576 -216.194 PRESSAVG: 49795500 25.0133 16.3942 61.9778 16.3942 -38.0282 -17.5281 61.9778 -17.5281 21.9158 GPRESSAVG: 49795500 24.6321 17.002 60.4976 16.742 -38.6388 -16.8597 60.1336 -19.8495 22.0976 TIMING: 49795500 CPU: 107741, 0.00973858/step Wall: 107741, 0.00973858/step, 0.553205 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49795500 1911.2972 10525.1101 6883.1393 97.6859 -81192.3161 449.2726 0.0000 0.0000 24558.4225 -36767.3885 312.0916 -61325.8110 -36584.8933 312.0916 -155.9347 -153.8559 350784.4129 2.9670 2.6970 PRESSURE: 49796000 293.316 -25.3738 -12.291 -25.3738 115.232 -11.8592 -12.291 -11.8592 659.494 GPRESSURE: 49796000 258.706 26.1755 44.2704 49.865 294.094 65.8412 -10.836 -10.0013 653.758 PRESSAVG: 49796000 52.8124 -50.2617 88.9071 -50.2617 12.6094 -18.532 88.9071 -18.532 -10.1938 GPRESSAVG: 49796000 52.7861 -48.1611 89.3934 -51.7027 14.1674 -19.1602 88.1166 -18.2832 -9.19453 TIMING: 49796000 CPU: 107746, 0.00973264/step Wall: 107746, 0.00973264/step, 0.551516 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49796000 1840.7993 10586.4970 6862.7007 94.4085 -81710.0442 705.6247 0.0000 0.0000 24546.7498 -37073.2643 311.9433 -61620.0140 -36893.1551 311.4830 356.0142 402.1861 349756.7579 18.4093 19.2530 LDB: ============= START OF LOAD BALANCING ============== 107749 LDB: ============== END OF LOAD BALANCING =============== 107749 LDB: =============== DONE WITH MIGRATION ================ 107749 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107750 LDB: Largest compute 2527 load 0.043264 is 13.1% of average load 0.330271 LDB: Average compute 0.012444 is 3.8% of average load 0.330271 LDB: TIME 107750 LOAD: AVG 0.330271 MAX 0.359416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107750 LOAD: AVG 0.330271 MAX 0.359416 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107750 LOAD: AVG 0.330271 MAX 0.349098 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107750 LDB: =============== DONE WITH MIGRATION ================ 107750 Info: useSync: 1 useProxySync: 0 PRESSURE: 49796500 -304.21 -135.594 110.463 -135.594 -62.2859 -124.808 110.463 -124.808 30.0077 GPRESSURE: 49796500 -210.738 25.5159 302.539 -64.2013 -12.3278 -2.13512 12.4571 -192.131 7.77674 PRESSAVG: 49796500 0.091771 5.32734 67.0021 5.32734 30.3324 -3.20803 67.0021 -3.20803 -15.625 GPRESSAVG: 49796500 -0.110604 3.13227 68.092 7.37795 27.8943 -2.99247 66.7422 -2.53184 -15.1111 TIMING: 49796500 CPU: 107751, 0.00973732/step Wall: 107751, 0.00973732/step, 0.550429 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49796500 1924.5063 10547.2100 6905.7046 99.6140 -81724.1044 911.6663 0.0000 0.0000 24440.9380 -36894.4653 310.5986 -61335.4032 -36712.3222 311.2612 -112.1626 -71.7631 349918.0794 4.9331 4.2242 PRESSURE: 49797000 -346.037 -231.771 2.41649 -231.771 -239.115 -285.249 2.41649 -285.249 -395.247 GPRESSURE: 49797000 -405.629 -189.028 42.6409 -196.677 -204.421 -149.692 -22.9876 -194.788 -322.686 PRESSAVG: 49797000 28.3271 -38.0746 -4.91224 -38.0746 -23.4976 -27.441 -4.91224 -27.441 -3.47943 GPRESSAVG: 49797000 27.9461 -37.448 -5.1487 -40.0133 -21.8893 -27.3381 -5.8495 -28.6758 -3.7132 TIMING: 49797000 CPU: 107756, 0.00969677/step Wall: 107756, 0.00969677/step, 0.54679 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49797000 1940.4740 10482.1111 6872.2055 74.0979 -81293.6731 578.6106 0.0000 0.0000 24255.4109 -37090.7632 308.2409 -61346.1740 -36916.8122 310.7988 -326.7998 -310.9121 350316.2354 0.4500 0.7812 PRESSURE: 49797500 95.4594 -168.183 -210.064 -168.183 29.8862 -50.3238 -210.064 -50.3238 312.741 GPRESSURE: 49797500 183.418 -59.7182 13.3046 -276.777 -53.9454 35.7922 -220.724 107.693 423.853 PRESSAVG: 49797500 -0.625742 -13.0555 80.9845 -13.0555 -25.0035 13.1229 80.9845 13.1229 -10.7433 GPRESSAVG: 49797500 1.25941 -14.4789 83.2053 -13.1066 -24.4784 16.4435 81.7227 13.8658 -9.90653 TIMING: 49797500 CPU: 107761, 0.009688/step Wall: 107761, 0.009688/step, 0.54495 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49797500 1852.1976 10577.3577 6867.0381 81.6056 -81540.6879 619.7879 0.0000 0.0000 24403.2726 -37139.4284 310.1200 -61542.7010 -36954.2343 310.4891 146.0290 184.4420 349001.3104 -12.1242 -11.0418 LDB: ============= START OF LOAD BALANCING ============== 107765 LDB: ============== END OF LOAD BALANCING =============== 107765 LDB: =============== DONE WITH MIGRATION ================ 107765 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107765 LDB: Largest compute 100 load 0.042350 is 12.9% of average load 0.328792 LDB: Average compute 0.012442 is 3.8% of average load 0.328792 LDB: TIME 107765 LOAD: AVG 0.328792 MAX 0.354808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107765 LOAD: AVG 0.328792 MAX 0.354808 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107765 LOAD: AVG 0.328792 MAX 0.348292 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107765 LDB: =============== DONE WITH MIGRATION ================ 107765 Info: useSync: 1 useProxySync: 0 PRESSURE: 49798000 -192.455 63.872 -39.479 63.872 403.707 137.655 -39.479 137.655 161.781 GPRESSURE: 49798000 -228.598 69.9339 -89.6147 170.023 490.709 102.443 63.6817 70.5214 161.245 PRESSAVG: 49798000 -14.7719 17.628 -4.89703 17.628 15.252 -15.4823 -4.89703 -15.4823 -16.2385 GPRESSAVG: 49798000 -13.9152 15.9644 -5.18257 18.5252 16.6165 -16.4857 -4.23181 -13.2364 -17.047 TIMING: 49798000 CPU: 107766, 0.00973999/step Wall: 107766, 0.00973999/step, 0.546522 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49798000 1887.7064 10609.4663 6903.1202 77.2035 -81420.6001 534.1813 0.0000 0.0000 24484.0187 -36924.9036 311.1461 -61408.9223 -36747.2361 309.9508 124.3439 141.1190 351069.0709 -5.2528 -4.7819 PRESSURE: 49798500 173.192 -314.75 -391.415 -314.75 -140.277 312.086 -391.415 312.086 -31.0019 GPRESSURE: 49798500 106.507 -281.653 -283.986 -297.268 -194.306 151.151 -307.82 259.27 149.732 PRESSAVG: 49798500 15.8057 -73.9921 2.97431 -73.9921 10.645 -36.8564 2.97431 -36.8564 11.2881 GPRESSAVG: 49798500 16.0913 -70.3854 2.56853 -75.5812 10.1299 -35.9526 3.65496 -35.3898 11.6641 TIMING: 49798500 CPU: 107770, 0.00967916/step Wall: 107770, 0.00967916/step, 0.541764 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49798500 1883.1256 10529.0081 6864.9917 88.4627 -81542.7629 735.0310 0.0000 0.0000 24443.2087 -36998.9352 310.6275 -61442.1439 -36818.0920 311.0841 0.6375 20.6445 350177.9123 12.5796 12.6284 PRESSURE: 49799000 -137.579 -117.683 172.12 -117.683 -218.625 -102.149 172.12 -102.149 -520.754 GPRESSURE: 49799000 -207.817 -259.416 150.763 5.84236 -204.089 -50.5184 330.908 -45.2078 -384.879 PRESSAVG: 49799000 23.2705 -53.2186 -35.4422 -53.2186 12.3168 -22.3946 -35.4422 -22.3946 16.2998 GPRESSAVG: 49799000 22.716 -54.3295 -36.0571 -53.5441 11.4466 -23.5359 -36.4079 -21.9942 17.009 TIMING: 49799000 CPU: 107775, 0.00962522/step Wall: 107775, 0.00962522/step, 0.537408 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49799000 2000.3316 10524.7597 6927.4704 89.3504 -81431.4681 603.0893 0.0000 0.0000 24536.8934 -36749.5733 311.8180 -61286.4667 -36571.6875 311.2796 -292.3192 -265.5950 350277.5535 17.2957 17.0572 LDB: ============= START OF LOAD BALANCING ============== 107780 LDB: ============== END OF LOAD BALANCING =============== 107780 LDB: =============== DONE WITH MIGRATION ================ 107780 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107781 LDB: Largest compute 142 load 0.042240 is 12.8% of average load 0.331024 LDB: Average compute 0.012447 is 3.8% of average load 0.331024 LDB: TIME 107781 LOAD: AVG 0.331024 MAX 0.360405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107781 LOAD: AVG 0.331024 MAX 0.360405 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107781 LOAD: AVG 0.331024 MAX 0.350209 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107781 LDB: =============== DONE WITH MIGRATION ================ 107781 Info: useSync: 1 useProxySync: 0 PRESSURE: 49799500 243.247 97.5538 192.763 97.5538 -82.8711 4.56532 192.763 4.56532 -69.7277 GPRESSURE: 49799500 288.737 179.329 170.785 -9.8746 -65.0932 12.5721 199.296 -52.792 -57.258 PRESSAVG: 49799500 -12.091 5.15054 25.7265 5.15054 63.04 -73.5525 25.7265 -73.5525 2.44027 GPRESSAVG: 49799500 -13.6974 7.01188 25.3578 6.04336 64.593 -74.3589 25.387 -75.1452 2.51643 TIMING: 49799500 CPU: 107780, 0.00976065/step Wall: 107780, 0.00976065/step, 0.543614 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49799500 1938.4574 10503.9754 6869.8779 89.1399 -81312.6645 705.5759 0.0000 0.0000 24609.1172 -36596.5209 312.7359 -61205.6381 -36409.0846 312.0955 30.2161 55.4620 350195.6799 17.7964 17.8040 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 -252.693 256.896 -214.031 256.896 144.737 -236.808 -214.031 -236.808 179.642 GPRESSURE: 49800000 -216.444 357.742 -321.345 243.12 208.077 -269.263 -42.4488 -265.762 127.802 PRESSAVG: 49800000 17.5856 54.8221 15.9818 54.8221 -41.2779 11.4842 15.9818 11.4842 16.3623 GPRESSAVG: 49800000 17.7863 55.9844 14.4963 56.1945 -40.8636 9.69772 16.8538 12.0732 15.8503 TIMING: 49800000 CPU: 107785, 0.00983999/step Wall: 107785, 0.00983999/step, 0.546666 hours remaining, 3958.652344 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: 49800000 1866.2211 10421.6439 6867.0619 89.1875 -81311.9542 616.5327 0.0000 0.0000 24589.1973 -36862.1097 312.4827 -61451.3070 -36674.6427 312.1450 23.8952 39.8116 351354.4279 -2.4433 -2.4090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49800000 PRESSURE: 49800500 81.7114 -107.829 -210.624 -107.829 -240.489 -97.3101 -210.624 -97.3101 188.137 GPRESSURE: 49800500 -6.75464 -48.7461 -1.55522 -109.043 -131.015 -163.958 -289.598 -125.722 263.075 PRESSAVG: 49800500 23.9211 15.7227 -16.4258 15.7227 -20.1461 -25.9064 -16.4258 -25.9064 31.8895 GPRESSAVG: 49800500 25.1328 15.8559 -16.9984 14.7213 -21.1188 -26.1939 -17.0101 -26.8516 32.4537 TIMING: 49800500 CPU: 107790, 0.00975685/step Wall: 107790, 0.00975685/step, 0.540692 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49800500 1922.4962 10622.5322 6854.3791 103.7172 -81171.8436 544.7884 0.0000 0.0000 24328.1376 -36795.7928 309.1651 -61123.9304 -36620.6468 311.2418 9.7864 41.7686 351397.3384 11.8881 12.1559 LDB: ============= START OF LOAD BALANCING ============== 107796 LDB: ============== END OF LOAD BALANCING =============== 107796 LDB: =============== DONE WITH MIGRATION ================ 107796 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107796 LDB: Largest compute 2547 load 0.042039 is 12.7% of average load 0.329998 LDB: Average compute 0.012456 is 3.8% of average load 0.329998 LDB: TIME 107796 LOAD: AVG 0.329998 MAX 0.356749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107796 LOAD: AVG 0.329998 MAX 0.356749 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107796 LOAD: AVG 0.329998 MAX 0.347415 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107796 LDB: =============== DONE WITH MIGRATION ================ 107796 Info: useSync: 1 useProxySync: 0 PRESSURE: 49801000 92.117 -91.4593 -123.448 -91.4593 -494.622 301.874 -123.448 301.874 -317.649 GPRESSURE: 49801000 124.917 -120.97 -128.462 27.1881 -542.78 205.034 -230.489 286.365 -235.075 PRESSAVG: 49801000 57.7485 3.3171 31.7054 3.3171 -32.7441 33.8407 31.7054 33.8407 -44.4639 GPRESSAVG: 49801000 56.0835 2.17525 31.0814 4.27693 -32.7547 33.281 31.6752 35.3756 -44.8969 TIMING: 49801000 CPU: 107795, 0.00969754/step Wall: 107795, 0.00969754/step, 0.536058 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49801000 1937.0384 10492.3637 6871.4509 87.1007 -81248.9541 539.7894 0.0000 0.0000 24308.9254 -37012.2856 308.9210 -61321.2110 -36838.8641 311.8058 -240.0513 -217.6458 350766.0740 -6.4865 -7.1894 PRESSURE: 49801500 -397.447 45.7142 -285.752 45.7142 282.083 30.2415 -285.752 30.2415 160.67 GPRESSURE: 49801500 -336.081 -98.2652 -288.682 -158.445 115.895 52.437 -172.018 77.7081 277.151 PRESSAVG: 49801500 -3.29557 4.05455 -5.24789 4.05455 2.69963 -44.4496 -5.24789 -44.4496 27.3058 GPRESSAVG: 49801500 -2.97784 2.48748 -4.46475 3.30687 2.89488 -44.1709 -4.46129 -43.5676 25.4454 TIMING: 49801500 CPU: 107800, 0.00969134/step Wall: 107800, 0.00969134/step, 0.53437 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49801500 1927.9450 10584.6012 6880.8637 87.6846 -81411.2521 599.0974 0.0000 0.0000 24294.9688 -37036.0914 308.7436 -61331.0602 -36860.6729 310.9070 15.1017 18.9883 350077.5777 8.9033 8.4541 PRESSURE: 49802000 -28.1155 -114.787 38.9171 -114.787 -784.392 46.3894 38.9171 46.3894 -391.183 GPRESSURE: 49802000 -85.6104 -1.43895 84.0309 -368.258 -607.16 308.02 -104.559 86.3965 -508.352 PRESSAVG: 49802000 -31.2428 12.4068 27.7166 12.4068 21.8192 -21.8537 27.7166 -21.8537 16.4279 GPRESSAVG: 49802000 -31.2571 12.1064 27.6191 12.9281 21.5787 -19.4592 27.6223 -23.2414 16.2677 TIMING: 49802000 CPU: 107805, 0.0097592/step Wall: 107805, 0.0097592/step, 0.536756 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49802000 1882.4882 10457.8270 6878.4567 89.0100 -81331.0678 495.2446 0.0000 0.0000 24310.0126 -37218.0288 308.9348 -61528.0414 -37043.0627 310.4286 -401.2302 -400.3741 349451.4995 2.3348 2.1965 PRESSURE: 49802500 -153.329 -80.1523 -362.628 -80.1523 -34.5562 465.643 -362.628 465.643 -343.272 GPRESSURE: 49802500 -198.626 -156.967 -264.545 -101.871 4.65411 503.038 -475.057 410.175 -323.682 PRESSAVG: 49802500 -43.9148 68.6786 57.3785 68.6786 34.3244 5.30928 57.3785 5.30928 4.84581 GPRESSAVG: 49802500 -43.9558 66.1055 56.8169 67.1032 33.3232 5.8669 58.4139 6.12519 6.0893 TIMING: 49802500 CPU: 107809, 0.00973151/step Wall: 107809, 0.00973151/step, 0.533881 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49802500 1963.1361 10512.0176 6837.2443 90.7156 -81093.0767 327.7352 0.0000 0.0000 24346.2202 -37016.0076 309.3949 -61362.2278 -36838.8356 309.7279 -177.0526 -172.5513 350522.5277 -1.5815 -1.5144 LDB: ============= START OF LOAD BALANCING ============== 107812 LDB: ============== END OF LOAD BALANCING =============== 107812 LDB: =============== DONE WITH MIGRATION ================ 107812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107812 LDB: Largest compute 2503 load 0.043725 is 13.3% of average load 0.329836 LDB: Average compute 0.012456 is 3.8% of average load 0.329836 LDB: TIME 107812 LOAD: AVG 0.329836 MAX 0.354087 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107812 LOAD: AVG 0.329836 MAX 0.354087 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107812 LOAD: AVG 0.329836 MAX 0.34904 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107812 LDB: =============== DONE WITH MIGRATION ================ 107812 Info: useSync: 1 useProxySync: 0 PRESSURE: 49803000 -218.404 174.137 -54.0015 174.137 169.926 119.9 -54.0015 119.9 198.444 GPRESSURE: 49803000 -164.184 123.262 104.464 53.843 105.505 166.602 -86.1687 -12.1344 203.922 PRESSAVG: 49803000 40.4868 23.4843 -14.3649 23.4843 -60.9648 -20.5663 -14.3649 -20.5663 -56.9977 GPRESSAVG: 49803000 41.5183 23.9053 -16.8297 22.507 -60.1126 -21.7257 -11.9967 -20.9549 -56.4674 TIMING: 49803000 CPU: 107814, 0.00970157/step Wall: 107814, 0.00970157/step, 0.530892 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49803000 1854.7989 10443.2097 6861.8722 83.3659 -81406.5790 658.5105 0.0000 0.0000 24673.4678 -36831.3540 313.5536 -61504.8218 -36645.0702 311.0165 49.9886 48.4143 350140.8807 -25.8252 -25.0206 PRESSURE: 49803500 -393.226 -0.594823 279.405 -0.594823 -311.989 -83.2734 279.405 -83.2733 -927.536 GPRESSURE: 49803500 -274.878 22.8675 161.396 84.6887 -352.862 -93.8898 273.541 -59.484 -985.439 PRESSAVG: 49803500 -10.2096 11.2135 -51.1284 11.2135 49.2139 -5.58992 -51.1284 -5.58992 12.1047 GPRESSAVG: 49803500 -9.57531 10.2367 -51.0973 12.4809 49.6411 -4.56696 -50.2503 -8.29245 12.5899 TIMING: 49803500 CPU: 107819, 0.00971268/step Wall: 107819, 0.00971268/step, 0.53015 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49803500 1976.8661 10315.0218 6871.7836 89.5926 -81353.4974 506.8652 0.0000 0.0000 24383.5913 -37209.7768 309.8699 -61593.3681 -37029.1251 310.6202 -544.2504 -537.7263 351091.4377 17.0363 17.5519 PRESSURE: 49804000 -388.999 -116.09 -130.824 -116.09 -473.581 -101.386 -130.824 -101.386 0.669235 GPRESSURE: 49804000 -290.743 -233.42 -53.5028 -81.9121 -441.512 -98.9481 -167.394 -185.906 -68.2185 PRESSAVG: 49804000 42.1093 64.7932 5.88762 64.7932 -21.5394 -5.58332 5.88762 -5.58332 30.0889 GPRESSAVG: 49804000 41.8512 63.6236 4.76779 65.2697 -20.9756 -6.90407 4.58566 -4.88709 29.5237 TIMING: 49804000 CPU: 107824, 0.009703/step Wall: 107824, 0.009703/step, 0.528275 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49804000 1870.2772 10515.0647 6849.4766 94.4082 -81192.1642 383.1332 0.0000 0.0000 24458.9098 -37020.8945 310.8270 -61479.8043 -36844.5430 310.4549 -287.3034 -266.8247 350629.0125 16.8863 16.7998 LDB: ============= START OF LOAD BALANCING ============== 107827 LDB: ============== END OF LOAD BALANCING =============== 107827 LDB: =============== DONE WITH MIGRATION ================ 107827 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107827 LDB: Largest compute 2547 load 0.044939 is 13.6% of average load 0.329837 LDB: Average compute 0.012452 is 3.8% of average load 0.329837 LDB: TIME 107827 LOAD: AVG 0.329837 MAX 0.364548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107827 LOAD: AVG 0.329837 MAX 0.364548 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107828 LOAD: AVG 0.329837 MAX 0.348939 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107828 LDB: =============== DONE WITH MIGRATION ================ 107828 Info: useSync: 1 useProxySync: 0 PRESSURE: 49804500 -403.356 374.385 331.277 374.385 47.7027 173.198 331.277 173.198 343.314 GPRESSURE: 49804500 -337.381 366.813 351.744 342.057 145.462 132.508 163.675 156.702 307.268 PRESSAVG: 49804500 -4.95029 -18.3873 83.3717 -18.3873 -27.6403 -1.77276 83.3717 -1.77276 -4.80867 GPRESSAVG: 49804500 -4.02838 -18.7975 81.8407 -19.4637 -27.753 0.192042 81.9228 -2.65353 -5.91364 TIMING: 49804500 CPU: 107829, 0.00973912/step Wall: 107829, 0.00973911/step, 0.528888 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49804500 1925.0303 10565.1065 6879.0193 92.9739 -81331.6067 491.7143 0.0000 0.0000 24264.1907 -37113.5716 308.3525 -61377.7623 -36935.2410 310.0501 -4.1128 38.4498 349378.7576 -12.4664 -12.5650 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 -128.291 90.2962 334.323 90.2962 215.203 277.38 334.323 277.38 482.626 GPRESSURE: 49805000 48.6366 79.1125 367.637 -44.3206 173.394 171.124 352.195 110.012 410.216 PRESSAVG: 49805000 22.9569 35.6157 75.229 35.6157 -20.1597 31.7423 75.229 31.7423 -25.2142 GPRESSAVG: 49805000 23.0619 36.7438 75.6488 36.2384 -20.4533 31.2702 75.8253 31.5563 -23.4814 TIMING: 49805000 CPU: 107834, 0.00979294/step Wall: 107834, 0.00979294/step, 0.530451 hours remaining, 3958.652344 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: 49805000 1893.6695 10470.2737 6896.9069 81.2405 -81589.3294 719.2072 0.0000 0.0000 24446.1687 -37081.8628 310.6651 -61528.0315 -36906.1508 310.5319 189.8459 210.7489 350094.6907 -7.4723 -6.9576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49805000 PRESSURE: 49805500 -519.438 -177.469 131.677 -177.469 -78.4659 290.122 131.677 290.122 -378.977 GPRESSURE: 49805500 -445.627 13.4437 66.455 -226.782 -194.762 313.213 153.347 213.374 -338.731 PRESSAVG: 49805500 5.41195 14.8964 -8.7483 14.8964 27.2008 48.4534 -8.7483 48.4534 -20.8804 GPRESSAVG: 49805500 3.49359 14.5449 -7.79363 16.7335 28.231 48.6085 -11.7723 48.5147 -20.3951 TIMING: 49805500 CPU: 107839, 0.00971209/step Wall: 107839, 0.00971209/step, 0.524723 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49805500 1949.3155 10361.2329 6890.5581 103.0824 -81497.1452 607.3717 0.0000 0.0000 24353.8934 -37231.6913 309.4924 -61585.5847 -37058.6548 309.5088 -325.6270 -326.3734 350253.7625 3.9108 3.7765 LDB: ============= START OF LOAD BALANCING ============== 107843 LDB: ============== END OF LOAD BALANCING =============== 107843 LDB: =============== DONE WITH MIGRATION ================ 107843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107843 LDB: Largest compute 2504 load 0.040951 is 12.4% of average load 0.329414 LDB: Average compute 0.012419 is 3.8% of average load 0.329414 LDB: TIME 107843 LOAD: AVG 0.329414 MAX 0.362796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107843 LOAD: AVG 0.329414 MAX 0.362796 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107843 LOAD: AVG 0.329414 MAX 0.348619 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107843 LDB: =============== DONE WITH MIGRATION ================ 107843 Info: useSync: 1 useProxySync: 0 PRESSURE: 49806000 -31.9898 213.173 -116.811 213.173 105.806 -174.441 -116.811 -174.441 56.5092 GPRESSURE: 49806000 -91.3366 83.3841 -85.1829 247.547 181.228 -103.83 -26.2722 -154.817 67.6774 PRESSAVG: 49806000 -5.91593 43.6866 116.912 43.6866 2.28558 -20.4234 116.912 -20.4234 6.40491 GPRESSAVG: 49806000 -6.97156 46.8603 115.775 42.0603 2.10752 -18.6753 116.758 -21.1508 6.02426 TIMING: 49806000 CPU: 107843, 0.00971929/step Wall: 107843, 0.00971929/step, 0.523762 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49806000 1929.6484 10413.4281 6849.5586 88.3780 -81729.2033 745.6424 0.0000 0.0000 24360.5798 -37341.9680 309.5774 -61702.5478 -37170.2412 309.1434 43.4417 52.5230 350838.2543 0.9249 0.3867 PRESSURE: 49806500 203.913 -283.904 363.545 -283.904 70.077 -349.546 363.545 -349.546 -63.4468 GPRESSURE: 49806500 108.892 -147.45 376.061 -139.68 219.41 -220.979 348.216 -297.342 -37.0198 PRESSAVG: 49806500 20.3033 1.97618 30.0708 1.97618 -44.2718 14.3316 30.0708 14.3316 -16.1996 GPRESSAVG: 49806500 20.9901 0.990108 30.1815 4.29924 -43.8847 13.3384 28.8838 15.6558 -15.7782 TIMING: 49806500 CPU: 107848, 0.00972639/step Wall: 107848, 0.00972639/step, 0.522793 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49806500 1860.8587 10585.3228 6869.2583 90.1117 -81322.3244 675.0704 0.0000 0.0000 24165.9055 -37075.7971 307.1035 -61241.7026 -36904.0212 309.5130 70.1811 97.0941 350762.5902 -13.3894 -12.8910 PRESSURE: 49807000 558.046 384.521 -244.719 384.521 -295.58 -59.2977 -244.719 -59.2977 -382.073 GPRESSURE: 49807000 597.06 236.868 -267.2 355.814 -275.812 -15.4714 -203.518 -30.9171 -335.794 PRESSAVG: 49807000 -50.4007 3.85604 15.1488 3.85604 3.53567 43.7075 15.1488 43.7075 -29.6056 GPRESSAVG: 49807000 -50.7504 2.8975 13.1709 4.22536 3.83439 43.3065 16.5926 42.5531 -28.7 TIMING: 49807000 CPU: 107853, 0.00976036/step Wall: 107853, 0.00976037/step, 0.523264 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49807000 1871.0242 10434.2357 6858.3049 94.9719 -81487.6228 615.9911 0.0000 0.0000 24528.2298 -37084.8653 311.7079 -61613.0951 -36908.5530 309.9088 -39.8690 -4.8486 350231.8171 -25.4902 -25.2053 LDB: ============= START OF LOAD BALANCING ============== 107858 LDB: ============== END OF LOAD BALANCING =============== 107858 LDB: =============== DONE WITH MIGRATION ================ 107858 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107859 LDB: Largest compute 2547 load 0.044216 is 13.5% of average load 0.328664 LDB: Average compute 0.012402 is 3.8% of average load 0.328664 LDB: TIME 107859 LOAD: AVG 0.328664 MAX 0.352427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107859 LOAD: AVG 0.328664 MAX 0.352427 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107859 LOAD: AVG 0.328664 MAX 0.34798 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107859 LDB: =============== DONE WITH MIGRATION ================ 107859 Info: useSync: 1 useProxySync: 0 PRESSURE: 49807500 60.9269 69.9637 84.681 69.9637 -20.4292 -13.084 84.681 -13.084 -308.902 GPRESSURE: 49807500 143.357 -24.9396 145.971 -93.9548 87.8004 67.3008 158.066 -41.8198 -382.983 PRESSAVG: 49807500 11.892 18.8315 -5.17591 18.8315 -20.4995 23.599 -5.17591 23.599 11.9635 GPRESSAVG: 49807500 12.0357 20.0826 -4.39723 18.4919 -22.109 24.12 -2.82675 24.6571 10.5036 TIMING: 49807500 CPU: 107858, 0.00973193/step Wall: 107858, 0.00973193/step, 0.520388 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49807500 1959.1288 10477.8608 6916.8448 101.3918 -81343.4978 636.2324 0.0000 0.0000 24409.1544 -36842.8849 310.1947 -61252.0393 -36668.9825 310.2155 -89.4679 -50.6085 351564.8466 1.1187 0.1434 PRESSURE: 49808000 125.533 404.366 -51.5731 404.366 584.299 40.0207 -51.5731 40.0207 164.365 GPRESSURE: 49808000 259.247 286.83 -35.5112 136.587 488.149 -26.2153 -38.556 121.239 177.89 PRESSAVG: 49808000 2.31357 10.577 -0.242537 10.577 -2.39794 40.1588 -0.242537 40.1588 -2.54105 GPRESSAVG: 49808000 2.13092 10.0295 -1.10951 12.8643 -2.3226 38.0609 -0.271891 41.4192 -3.58701 TIMING: 49808000 CPU: 107863, 0.00973184/step Wall: 107863, 0.00973184/step, 0.519031 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49808000 1882.4631 10415.2252 6930.7000 88.4641 -81416.1371 678.1455 0.0000 0.0000 24374.9689 -37046.1704 309.7603 -61421.1393 -36867.3891 310.6253 291.3991 308.4283 351474.8192 -0.8751 -1.2596 PRESSURE: 49808500 -359.752 260.542 42.625 260.542 296.629 -272.733 42.625 -272.733 47.7462 GPRESSURE: 49808500 -285.964 -15.9861 -91.4928 230.939 232.788 -282.369 -39.463 -213.958 65.6275 PRESSAVG: 49808500 46.2831 11.6671 35.147 11.6671 -52.3757 -40.5792 35.147 -40.5792 -14.8821 GPRESSAVG: 49808500 47.0522 12.107 34.0222 12.5551 -52.0717 -40.8539 33.9066 -41.3807 -13.8466 TIMING: 49808500 CPU: 107868, 0.00966344/step Wall: 107868, 0.00966344/step, 0.514041 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49808500 1891.5534 10409.6399 6870.8625 99.3409 -81325.8238 562.2901 0.0000 0.0000 24471.9855 -37020.1517 310.9932 -61492.1372 -36838.1304 310.4753 -5.1257 4.1502 350916.2682 -6.9916 -6.2887 LDB: ============= START OF LOAD BALANCING ============== 107874 LDB: ============== END OF LOAD BALANCING =============== 107874 LDB: =============== DONE WITH MIGRATION ================ 107874 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107874 LDB: Largest compute 2515 load 0.044814 is 13.6% of average load 0.328685 LDB: Average compute 0.012444 is 3.8% of average load 0.328685 LDB: TIME 107874 LOAD: AVG 0.328685 MAX 0.347486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107874 LOAD: AVG 0.328685 MAX 0.347486 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107874 LOAD: AVG 0.328685 MAX 0.347486 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107874 LDB: =============== DONE WITH MIGRATION ================ 107874 Info: useSync: 1 useProxySync: 0 PRESSURE: 49809000 -254.239 109.897 208.563 109.897 -229.535 -269.732 208.563 -269.732 -233.066 GPRESSURE: 49809000 -298.786 120.863 240.243 14.7506 -295.416 -162.232 220.226 -199.432 -129.241 PRESSAVG: 49809000 3.28186 8.90438 -20.4383 8.90438 -17.8686 -44.1798 -20.4383 -44.1798 21.7768 GPRESSAVG: 49809000 2.98571 10.6717 -22.4787 7.80217 -19.251 -44.4889 -17.2608 -44.407 21.8009 TIMING: 49809000 CPU: 107873, 0.00969478/step Wall: 107873, 0.00969478/step, 0.514362 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49809000 1899.9860 10406.3675 6866.4152 88.5466 -81292.8091 491.7864 0.0000 0.0000 24531.0666 -37008.6408 311.7440 -61539.7074 -36816.7836 311.0951 -238.9465 -241.1477 351066.4673 2.3967 1.8452 PRESSURE: 49809500 -337.552 -26.4455 147.765 -26.4455 -146.639 39.7375 147.765 39.7375 -345.079 GPRESSURE: 49809500 -96.8653 42.8891 105.415 -279.982 -250.286 17.5296 245.553 42.7223 -470.47 PRESSAVG: 49809500 -9.92489 25.7545 4.71909 25.7545 1.97696 47.2435 4.71909 47.2435 11.4882 GPRESSAVG: 49809500 -9.43234 25.4043 4.47847 25.3629 2.7036 47.6576 3.52792 47.9877 10.5129 TIMING: 49809500 CPU: 107877, 0.0097127/step Wall: 107877, 0.0097127/step, 0.513964 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49809500 1956.8718 10460.3251 6896.8243 87.9122 -81437.1098 736.9622 0.0000 0.0000 24436.1188 -36862.0955 310.5374 -61298.2143 -36680.1410 310.8657 -276.4235 -272.5406 351457.7278 1.1801 1.2614 PRESSURE: 49810000 86.6742 -276.112 -314.167 -276.112 -205.886 -38.1305 -314.167 -38.1305 -344.601 GPRESSURE: 49810000 52.867 -124.293 -268.578 -235.835 -88.7651 121.897 -243.466 -62.1743 -353.679 PRESSAVG: 49810000 -2.17452 21.1724 -6.70102 21.1724 9.37208 -22.634 -6.70102 -22.634 19.3999 GPRESSAVG: 49810000 -2.5455 19.7194 -4.0017 24.8412 9.59039 -23.1669 -7.07275 -23.0266 19.1032 TIMING: 49810000 CPU: 107882, 0.00970761/step Wall: 107882, 0.00970761/step, 0.512346 hours remaining, 3958.652344 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: 49810000 1906.4176 10407.8388 6857.3678 92.7274 -81456.5464 720.1665 0.0000 0.0000 24218.2140 -37253.8142 307.7682 -61472.0282 -37083.2977 309.8094 -154.6041 -129.8590 351035.7107 8.8658 8.7160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49810000 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: 49810500 266.218 -121.159 339.955 -121.159 319.642 -80.2099 339.955 -80.2099 -434.911 GPRESSURE: 49810500 295.099 -80.0885 228.852 -273.909 391.026 -191.316 139.735 -1.92306 -511.399 PRESSAVG: 49810500 54.8839 24.69 12.1423 24.69 -12.9632 -57.5857 12.1423 -57.5857 17.4628 GPRESSAVG: 49810500 54.6854 26.0474 10.7199 21.5073 -13.7692 -57.9042 11.377 -57.8825 17.6867 TIMING: 49810500 CPU: 107887, 0.0100634/step Wall: 107887, 0.0100634/step, 0.529724 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49810500 1919.6148 10453.2698 6915.5727 88.3196 -81468.9717 748.2627 0.0000 0.0000 24378.0271 -36965.9051 309.7991 -61343.9322 -36785.8596 309.6717 50.3166 58.2419 351600.3798 19.7945 19.5343 LDB: ============= START OF LOAD BALANCING ============== 107890 LDB: ============== END OF LOAD BALANCING =============== 107890 LDB: =============== DONE WITH MIGRATION ================ 107890 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107890 LDB: Largest compute 2523 load 0.043980 is 13.4% of average load 0.329038 LDB: Average compute 0.012430 is 3.8% of average load 0.329038 LDB: TIME 107890 LOAD: AVG 0.329038 MAX 0.356497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107890 LOAD: AVG 0.329038 MAX 0.356497 PROXIES: TOTAL 1072 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107890 LOAD: AVG 0.329038 MAX 0.348625 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107890 LDB: =============== DONE WITH MIGRATION ================ 107890 Info: useSync: 1 useProxySync: 0 PRESSURE: 49811000 -361.716 266.182 -56.9421 266.182 1.75499 -173.328 -56.9421 -173.328 -26.0848 GPRESSURE: 49811000 -233.864 150.222 54.8822 275.256 53.1978 -147.935 -86.008 -144.67 -168.462 PRESSAVG: 49811000 -5.49124 90.5202 5.34187 90.5202 -39.9067 9.70381 5.34187 9.70381 22.1395 GPRESSAVG: 49811000 -4.42676 87.79 3.48481 90.9637 -41.3982 10.8167 5.96122 9.75182 22.6519 TIMING: 49811000 CPU: 107892, 0.0097204/step Wall: 107892, 0.0097204/step, 0.510321 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49811000 1910.8142 10299.9839 6852.0769 88.4830 -81550.2789 797.5156 0.0000 0.0000 24457.0525 -37144.3528 310.8034 -61601.4053 -36967.0339 310.2714 -128.6820 -116.3762 350762.5739 -7.7528 -7.7243 PRESSURE: 49811500 -7.72751 73.9864 35.7989 73.9864 298.418 30.6043 35.7989 30.6043 -748.668 GPRESSURE: 49811500 18.7327 62.5036 162.806 74.9284 428.821 52.7463 74.2519 15.2594 -762.204 PRESSAVG: 49811500 12.3066 79.3659 -15.4254 79.3659 -25.835 -12.9587 -15.4254 -12.9587 7.39946 GPRESSAVG: 49811500 12.0447 81.4168 -16.3712 76.2487 -27.492 -12.8542 -14.3279 -13.0106 6.01266 TIMING: 49811500 CPU: 107897, 0.00965149/step Wall: 107897, 0.00965149/step, 0.505363 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49811500 1837.0927 10350.9363 6865.8208 97.6691 -81204.4712 586.8345 0.0000 0.0000 24453.8147 -37012.3032 310.7623 -61466.1179 -36836.1084 310.4894 -152.6592 -104.8835 352009.5646 -2.0430 -3.1449 PRESSURE: 49812000 1177.29 -114.217 -445.632 -114.217 505.627 268.369 -445.632 268.369 -173.332 GPRESSURE: 49812000 1184.4 -196.426 -365.831 -185.302 398.937 386.631 -300.5 189.819 -66.4874 PRESSAVG: 49812000 101.971 -4.65107 -52.1091 -4.65107 -89.2694 19.0108 -52.1091 19.0108 -14.5161 GPRESSAVG: 49812000 100.338 -6.24074 -51.2473 -3.13656 -87.9198 19.3221 -50.1153 18.9956 -13.8298 TIMING: 49812000 CPU: 107902, 0.00966306/step Wall: 107902, 0.00966306/step, 0.504626 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49812000 1918.0245 10423.3406 6881.5476 98.3970 -81186.9493 678.3077 0.0000 0.0000 24143.7436 -37043.5882 306.8218 -61187.3318 -36870.3445 309.5647 503.1958 505.6176 351980.2508 -0.6050 -0.4704 LDB: ============= START OF LOAD BALANCING ============== 107905 LDB: ============== END OF LOAD BALANCING =============== 107905 LDB: =============== DONE WITH MIGRATION ================ 107905 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107905 LDB: Largest compute 100 load 0.049848 is 15.1% of average load 0.330133 LDB: Average compute 0.012429 is 3.8% of average load 0.330133 LDB: TIME 107905 LOAD: AVG 0.330133 MAX 0.352479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107905 LOAD: AVG 0.330133 MAX 0.352479 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107905 LOAD: AVG 0.330133 MAX 0.349578 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107905 LDB: =============== DONE WITH MIGRATION ================ 107905 Info: useSync: 1 useProxySync: 0 PRESSURE: 49812500 139.348 -197.359 373.927 -197.359 500.617 78.9887 373.927 78.9887 -90.9866 GPRESSURE: 49812500 225.224 -249.772 309.95 88.9306 395.469 112.706 266.98 127.185 -5.25327 PRESSAVG: 49812500 87.5181 30.997 16.3725 30.997 -39.3944 21.2086 16.3725 21.2086 -9.14952 GPRESSAVG: 49812500 87.1508 31.2024 13.5904 30.7113 -39.347 22.609 19.1325 19.535 -9.64994 TIMING: 49812500 CPU: 107907, 0.00965142/step Wall: 107907, 0.00965142/step, 0.502678 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49812500 1879.2759 10383.9371 6813.0914 97.4525 -81501.2165 803.6302 0.0000 0.0000 24354.0808 -37169.7486 309.4948 -61523.8294 -36989.6417 310.4964 182.9926 205.1466 350067.2023 12.9914 12.7179 PRESSURE: 49813000 -95.0959 -62.0253 149.636 -62.0253 -38.0952 -291.509 149.636 -291.509 -717.057 GPRESSURE: 49813000 -220.05 -56.2604 -23.8419 -13.0528 -56.257 -157.713 -109.038 -198.092 -490.288 PRESSAVG: 49813000 -55.2378 7.74548 -32.1902 7.74548 -26.3615 -43.6356 -32.1902 -43.6356 8.56878 GPRESSAVG: 49813000 -58.4688 6.6255 -31.2306 8.4858 -25.1054 -43.5599 -32.8269 -42.5644 9.16123 TIMING: 49813000 CPU: 107912, 0.00968005/step Wall: 107912, 0.00968005/step, 0.502825 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49813000 1873.4876 10499.5205 6882.0170 91.6896 -81405.6212 569.1548 0.0000 0.0000 24226.5020 -37263.2498 307.8735 -61489.7517 -37086.8105 309.4287 -283.4161 -255.5317 350819.6980 -24.3435 -24.8043 PRESSURE: 49813500 -456.548 -314.146 56.6855 -314.146 24.8846 -132.569 56.6855 -132.569 380.947 GPRESSURE: 49813500 -318.521 -275.263 77.4084 -354.23 -24.886 -80.0202 217.859 -53.8586 346.204 PRESSAVG: 49813500 30.6628 13.2986 -38.005 13.2986 6.5126 -17.3486 -38.005 -17.3486 -13.3458 GPRESSAVG: 49813500 31.1386 12.8544 -39.7494 12.8344 6.33095 -17.6559 -37.0342 -17.7778 -13.602 TIMING: 49813500 CPU: 107916, 0.00969247/step Wall: 107916, 0.00969247/step, 0.502124 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49813500 1949.3516 10421.6841 6895.4139 85.1415 -81332.0632 563.0505 0.0000 0.0000 24289.4734 -37127.9482 308.6738 -61417.4216 -36954.3240 309.4471 -16.9053 0.9323 351794.6667 7.9432 7.9559 LDB: ============= START OF LOAD BALANCING ============== 107920 LDB: ============== END OF LOAD BALANCING =============== 107920 LDB: =============== DONE WITH MIGRATION ================ 107920 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107921 LDB: Largest compute 2621 load 0.046124 is 13.9% of average load 0.330787 LDB: Average compute 0.012521 is 3.8% of average load 0.330787 LDB: TIME 107921 LOAD: AVG 0.330787 MAX 0.356159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107921 LOAD: AVG 0.330787 MAX 0.356159 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107921 LOAD: AVG 0.330787 MAX 0.350398 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107921 LDB: =============== DONE WITH MIGRATION ================ 107921 Info: useSync: 1 useProxySync: 0 PRESSURE: 49814000 -124.935 289.715 -400.802 289.715 -40.7748 -158.256 -400.802 -158.256 204.309 GPRESSURE: 49814000 4.56223 180.89 -409.222 186.439 -33.9878 -151.011 -319.042 -101.121 200.158 PRESSAVG: 49814000 4.00183 18.4914 1.19797 18.4914 -24.3167 -31.3608 1.19797 -31.3608 2.45578 GPRESSAVG: 49814000 2.97889 16.6286 2.92287 17.8079 -22.4663 -32.1823 -0.0723895 -29.8845 2.83191 TIMING: 49814000 CPU: 107921, 0.00974416/step Wall: 107921, 0.00974416/step, 0.503448 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49814000 1935.7190 10322.8878 6898.5993 88.7340 -81254.5422 477.3102 0.0000 0.0000 24496.3444 -37034.9475 311.3027 -61531.2919 -36851.7827 310.4894 12.8666 56.9107 348806.7904 -5.9530 -5.5518 PRESSURE: 49814500 238.767 164.091 257.097 164.091 -27.9052 296.602 257.097 296.602 166.894 GPRESSURE: 49814500 244.336 184.467 241.892 101.653 120.399 396.05 279.523 301.523 74.8731 PRESSAVG: 49814500 -21.3873 -6.04065 17.7117 -6.04065 9.7782 -10.2256 17.7117 -10.2256 -15.0195 GPRESSAVG: 49814500 -22.2261 -6.48754 17.5491 -6.37487 8.49951 -8.6782 19.3039 -11.5241 -13.9226 TIMING: 49814500 CPU: 107926, 0.00970728/step Wall: 107926, 0.00970728/step, 0.500195 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49814500 1936.5263 10425.9824 6847.6365 99.3904 -81589.8279 750.6454 0.0000 0.0000 24323.6988 -37205.9481 309.1087 -61529.6469 -37037.4050 310.6692 125.9186 146.5362 350177.7940 -8.8762 -9.2164 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 15.1756 199.485 82.1967 199.485 -975.904 286.39 82.1967 286.39 -1097.4 GPRESSURE: 49815000 -72.925 239.183 118.156 245.178 -809.086 364.144 -31.3323 362.235 -1078.23 PRESSAVG: 49815000 3.61926 31.7445 53.8059 31.7445 11.434 24.9692 53.8059 24.9692 15.1205 GPRESSAVG: 49815000 3.3754 31.7723 53.5384 33.8978 12.0833 21.3209 53.0499 26.4441 14.2271 TIMING: 49815000 CPU: 107931, 0.00969347/step Wall: 107931, 0.00969347/step, 0.498137 hours remaining, 3958.652344 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: 49815000 1954.9085 10494.7420 6842.9330 70.3929 -81409.8697 443.8638 0.0000 0.0000 24511.8145 -37091.2150 311.4993 -61603.0295 -36904.6163 310.3056 -686.0425 -653.4137 349978.1308 10.0579 9.8953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49815000 LDB: ============= START OF LOAD BALANCING ============== 107936 LDB: ============== END OF LOAD BALANCING =============== 107936 LDB: =============== DONE WITH MIGRATION ================ 107936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107936 LDB: Largest compute 100 load 0.046462 is 14.1% of average load 0.329314 LDB: Average compute 0.012465 is 3.8% of average load 0.329314 LDB: TIME 107936 LOAD: AVG 0.329314 MAX 0.363915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107936 LOAD: AVG 0.329314 MAX 0.363915 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107936 LOAD: AVG 0.329314 MAX 0.347208 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107936 LDB: =============== DONE WITH MIGRATION ================ 107936 Info: useSync: 1 useProxySync: 0 PRESSURE: 49815500 312.946 166.741 -35.0905 166.741 193.58 91.0142 -35.0905 91.0142 248.093 GPRESSURE: 49815500 225.754 74.8548 34.4974 214.172 317.464 149.934 -155.41 68.6501 246.769 PRESSAVG: 49815500 25.1271 37.332 53.8879 37.332 -87.2943 42.3606 53.8879 42.3606 -11.6318 GPRESSAVG: 49815500 25.3885 37.8866 55.0678 36.6078 -87.5481 43.8601 54.3984 41.2614 -10.9697 TIMING: 49815500 CPU: 107936, 0.00974619/step Wall: 107936, 0.00974619/step, 0.499492 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49815500 1905.5510 10377.6262 6821.1043 85.3511 -81612.4982 762.9161 0.0000 0.0000 24527.2665 -37132.6830 311.6957 -61659.9496 -36942.7999 310.9498 251.5398 263.3286 349747.0601 -24.5997 -24.3764 PRESSURE: 49816000 -323.452 -202.067 300.269 -202.067 455.348 -139.318 300.269 -139.318 25.8505 GPRESSURE: 49816000 -311.187 -93.8892 230.515 -113.35 546.702 -104.64 266.371 -290.03 -82.2188 PRESSAVG: 49816000 -51.7831 -30.3261 4.66021 -30.3261 23.8164 -32.5158 4.66021 -32.5158 0.0519566 GPRESSAVG: 49816000 -51.3619 -30.372 4.93633 -28.3349 22.6664 -33.8493 2.91229 -32.2849 -0.0551101 TIMING: 49816000 CPU: 107941, 0.00971091/step Wall: 107941, 0.00971091/step, 0.496335 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49816000 1971.9116 10390.8715 6785.6546 97.7574 -81634.6321 552.6230 0.0000 0.0000 24570.9135 -37264.9003 312.2504 -61835.8138 -37088.0728 310.4057 52.5820 51.0986 348736.2890 -9.3049 -9.5835 PRESSURE: 49816500 -75.9467 64.2742 -49.1568 64.2742 -463.318 67.691 -49.1568 67.691 197.304 GPRESSURE: 49816500 -182.205 61.2799 -14.9537 -30.0167 -320.267 143.577 152.451 60.8899 177.711 PRESSAVG: 49816500 -4.22211 17.7245 59.0862 17.7245 -13.4155 12.3634 59.0862 12.3634 -5.18403 GPRESSAVG: 49816500 -3.44509 18.9128 58.3081 15.8148 -13.6126 12.8404 61.6383 11.5107 -5.10031 TIMING: 49816500 CPU: 107946, 0.00976762/step Wall: 107946, 0.00976762/step, 0.497877 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49816500 1930.8965 10416.5203 6838.3584 80.7202 -81243.0719 452.1276 0.0000 0.0000 24163.6758 -37360.7731 307.0751 -61524.4489 -37187.1867 308.9227 -113.9869 -108.2539 350122.1382 -7.6072 -7.3860 LDB: ============= START OF LOAD BALANCING ============== 107952 LDB: ============== END OF LOAD BALANCING =============== 107952 LDB: =============== DONE WITH MIGRATION ================ 107952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107952 LDB: Largest compute 91 load 0.046243 is 13.9% of average load 0.332467 LDB: Average compute 0.012486 is 3.8% of average load 0.332467 LDB: TIME 107952 LOAD: AVG 0.332467 MAX 0.357893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107952 LOAD: AVG 0.332467 MAX 0.357893 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107952 LOAD: AVG 0.332467 MAX 0.352083 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107952 LDB: =============== DONE WITH MIGRATION ================ 107952 Info: useSync: 1 useProxySync: 0 PRESSURE: 49817000 -196.229 109.282 -668.873 109.282 -301.554 54.788 -668.873 54.788 -271.109 GPRESSURE: 49817000 -225.005 27.4428 -571.184 -184.024 -133.172 16.104 -621.451 20.3711 -307.514 PRESSAVG: 49817000 50.9857 4.00936 -15.7788 4.00936 -24.0862 3.68721 -15.7788 3.68721 15.3873 GPRESSAVG: 49817000 50.7226 4.03559 -16.1407 -0.25241 -23.9323 4.30934 -18.2421 4.66703 13.3935 TIMING: 49817000 CPU: 107950, 0.00986066/step Wall: 107950, 0.00986067/step, 0.501251 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49817000 1989.7408 10510.7402 6861.2006 89.5975 -81401.5326 539.7242 0.0000 0.0000 24407.7460 -37002.7833 310.1768 -61410.5293 -36820.6919 310.0572 -256.2974 -221.8970 351836.9808 14.0956 13.3946 PRESSURE: 49817500 250.924 64.8809 75.7471 64.8809 -397.45 189.121 75.7471 189.121 184.041 GPRESSURE: 49817500 206.764 199.794 95.4962 3.71651 -260.36 95.4435 103.308 108.113 126.645 PRESSAVG: 49817500 33.9344 -23.6028 -10.8341 -23.6028 -37.7999 57.2269 -10.8341 57.2269 -12.5367 GPRESSAVG: 49817500 34.3052 -23.4087 -10.7009 -20.4454 -38.6627 55.837 -8.63011 58.6312 -13.024 TIMING: 49817500 CPU: 107955, 0.00967756/step Wall: 107955, 0.00967756/step, 0.490598 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49817500 1933.4834 10469.9082 6843.6953 91.7645 -81373.4618 589.8504 0.0000 0.0000 24433.5923 -37011.1676 310.5053 -61444.7599 -36828.0198 310.5439 12.5048 24.3497 351020.3229 -5.4674 -5.7938 PRESSURE: 49818000 -477.566 -40.6614 166.535 -40.6614 101.532 1.80369 166.535 1.80369 10.185 GPRESSURE: 49818000 -442.005 -83.0114 213.412 -197.281 74.9837 -86.7356 205.564 -194.461 52.7746 PRESSAVG: 49818000 49.4213 8.37802 -6.1617 8.37802 12.8711 -53.631 -6.1617 -53.631 25.646 GPRESSAVG: 49818000 49.7068 6.07208 -5.59698 7.31585 14.5806 -53.9463 -2.89521 -56.1733 25.9058 TIMING: 49818000 CPU: 107960, 0.00967626/step Wall: 107960, 0.00967626/step, 0.489189 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49818000 1926.9790 10436.4737 6819.5903 88.5196 -81283.3838 671.6862 0.0000 0.0000 24467.5731 -36872.5619 310.9371 -61340.1350 -36693.0939 311.0238 -121.9497 -104.7487 350835.3930 29.3128 30.0644 PRESSURE: 49818500 -768.752 13.0433 64.7524 13.0433 -155.841 98.7141 64.7524 98.7141 -379.511 GPRESSURE: 49818500 -663.133 -98.4658 227.729 -38.995 -180.906 25.6083 -184.388 101.862 -379.078 PRESSAVG: 49818500 29.425 56.4162 -0.181066 56.4162 9.80514 -0.277351 -0.181066 -0.277351 -34.7574 GPRESSAVG: 49818500 30.02 54.542 1.50878 55.4087 8.45197 0.666687 -2.39779 0.210933 -34.3126 TIMING: 49818500 CPU: 107965, 0.00977191/step Wall: 107965, 0.00977191/step, 0.492667 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49818500 1845.6874 10450.9679 6882.7170 87.3443 -81288.6598 501.9558 0.0000 0.0000 24478.6036 -37041.3837 311.0773 -61519.9873 -36863.0270 311.5468 -434.7013 -407.7056 351306.2041 1.4909 1.3865 LDB: ============= START OF LOAD BALANCING ============== 107967 LDB: ============== END OF LOAD BALANCING =============== 107967 LDB: =============== DONE WITH MIGRATION ================ 107967 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107968 LDB: Largest compute 91 load 0.043284 is 13.1% of average load 0.330043 LDB: Average compute 0.012461 is 3.8% of average load 0.330043 LDB: TIME 107968 LOAD: AVG 0.330043 MAX 0.353168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107968 LOAD: AVG 0.330043 MAX 0.353168 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107968 LOAD: AVG 0.330043 MAX 0.348175 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107968 LDB: =============== DONE WITH MIGRATION ================ 107968 Info: useSync: 1 useProxySync: 0 PRESSURE: 49819000 237.636 14.8055 -49.2376 14.8055 169.109 -17.4289 -49.2376 -17.4289 728.989 GPRESSURE: 49819000 244.236 100.619 -9.75431 30.0078 245.572 33.6186 -86.2156 -134.455 680.632 PRESSAVG: 49819000 23.0771 34.997 -8.17346 34.997 -84.5021 33.6423 -8.17346 33.6423 2.3055 GPRESSAVG: 49819000 22.4886 35.1082 -9.11059 34.2797 -84.8833 33.0162 -8.78255 35.7267 3.17378 TIMING: 49819000 CPU: 107970, 0.00973169/step Wall: 107970, 0.00973169/step, 0.489288 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49819000 1902.9541 10492.5233 6845.9973 92.0259 -81395.2740 662.5005 0.0000 0.0000 24465.4568 -36933.8160 310.9102 -61399.2729 -36755.1619 310.8845 378.5777 390.1466 350046.7948 -19.7065 -19.7403 PRESSURE: 49819500 -282.406 -358.855 136.558 -358.855 -220.664 47.7724 136.558 47.7724 -765.693 GPRESSURE: 49819500 -161.222 -355.253 90.9773 -237.842 -233.371 105.505 101.422 53.4596 -815.051 PRESSAVG: 49819500 49.6162 46.841 -5.2272 46.841 -36.5625 48.4179 -5.2272 48.4179 -4.09409 GPRESSAVG: 49819500 49.8198 45.3416 -6.59512 47.1085 -35.5675 49.1775 -4.49929 49.047 -4.29892 TIMING: 49819500 CPU: 107975, 0.00972726/step Wall: 107975, 0.00972726/step, 0.487714 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49819500 1882.7787 10387.6729 6878.4248 76.3548 -81271.2555 496.4379 0.0000 0.0000 24520.9293 -37028.6572 311.6152 -61549.5865 -36851.4565 310.6723 -422.9210 -403.2149 349225.0076 2.9865 3.3178 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 -31.6057 155.398 248.642 155.398 48.7406 194.543 248.642 194.543 -302.705 GPRESSURE: 49820000 63.0442 176.482 152.265 162.712 -0.375563 166.845 270.329 189.947 -265.013 PRESSAVG: 49820000 56.9819 62.218 -14.3326 62.218 -44.7421 21.0816 -14.3326 21.0816 19.8415 GPRESSAVG: 49820000 58.9407 60.0281 -15.1694 63.1663 -47.0727 19.5456 -11.522 21.3732 18.6625 TIMING: 49820000 CPU: 107980, 0.00975353/step Wall: 107980, 0.00975353/step, 0.487676 hours remaining, 3958.652344 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: 49820000 1896.2572 10558.3991 6876.1698 87.8335 -81361.5160 705.7902 0.0000 0.0000 24336.6693 -36900.3969 309.2736 -61237.0662 -36724.8222 310.3458 -95.1901 -67.4483 350933.8842 10.6938 10.1769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49820000 LDB: ============= START OF LOAD BALANCING ============== 107983 LDB: ============== END OF LOAD BALANCING =============== 107983 LDB: =============== DONE WITH MIGRATION ================ 107983 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107983 LDB: Largest compute 91 load 0.044533 is 13.5% of average load 0.329612 LDB: Average compute 0.012473 is 3.8% of average load 0.329612 LDB: TIME 107983 LOAD: AVG 0.329612 MAX 0.362751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107983 LOAD: AVG 0.329612 MAX 0.362751 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107983 LOAD: AVG 0.329612 MAX 0.348604 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107983 LDB: =============== DONE WITH MIGRATION ================ 107983 Info: useSync: 1 useProxySync: 0 PRESSURE: 49820500 110.153 70.6106 -48.8361 70.6106 -188.237 -26.5574 -48.8361 -26.5574 615.53 GPRESSURE: 49820500 123.657 175.789 -83.8191 15.2302 -112.33 -10.3392 69.9669 -136.918 584.354 PRESSAVG: 49820500 68.1795 66.9666 -17.8655 66.9666 -19.6769 32.7579 -17.8655 32.7579 18.3913 GPRESSAVG: 49820500 67.92 66.6657 -15.8759 66.4215 -18.8186 33.9945 -18.3716 31.924 18.4647 TIMING: 49820500 CPU: 107984, 0.00966709/step Wall: 107984, 0.00966709/step, 0.482012 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49820500 1899.5236 10507.0177 6936.3146 89.0741 -81701.7090 877.7996 0.0000 0.0000 24633.3715 -36758.6079 313.0441 -61391.9795 -36575.7112 310.9700 179.1486 198.5602 350029.2867 22.2980 22.5220 PRESSURE: 49821000 574.312 323.534 94.6879 323.534 370.022 -39.5404 94.6879 -39.5404 33.581 GPRESSURE: 49821000 510.911 219.517 60.9952 299.729 445.015 4.49195 -130.815 -141.121 118.318 PRESSAVG: 49821000 56.2596 -6.53317 -30.7398 -6.53317 -5.82268 -44.6893 -30.7398 -44.6893 -22.8788 GPRESSAVG: 49821000 56.6676 -9.03106 -30.1797 -5.12521 -5.7356 -43.4176 -29.9706 -44.4931 -23.1754 TIMING: 49821000 CPU: 107989, 0.0097558/step Wall: 107989, 0.0097558/step, 0.48508 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49821000 1908.8754 10529.9772 6871.4682 79.9398 -81681.3737 739.8646 0.0000 0.0000 24400.4919 -37150.7565 310.0846 -61551.2484 -36982.6443 311.1273 325.9717 358.0813 349929.9915 9.1860 9.2522 PRESSURE: 49821500 249.833 16.5439 319.649 16.5439 281.577 255.917 319.649 255.917 134.056 GPRESSURE: 49821500 378.209 -157.753 409.919 98.1883 236.076 133.049 320.398 238.924 94.8973 PRESSAVG: 49821500 -12.6878 26.2811 4.15281 26.2811 9.02616 -42.8527 4.15281 -42.8527 -10.7055 GPRESSAVG: 49821500 -12.3661 27.7111 4.17495 25.7238 9.43652 -42.0214 4.07678 -41.7038 -9.76905 TIMING: 49821500 CPU: 107994, 0.00969286/step Wall: 107994, 0.00969286/step, 0.480605 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49821500 1938.3439 10415.5811 6846.8776 79.9814 -81561.7297 762.3469 0.0000 0.0000 24500.8953 -37017.7033 311.3606 -61518.5987 -36838.6940 310.0815 221.8219 236.3939 349859.6009 -4.7891 -4.2329 LDB: ============= START OF LOAD BALANCING ============== 107998 LDB: ============== END OF LOAD BALANCING =============== 107998 LDB: =============== DONE WITH MIGRATION ================ 107998 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107999 LDB: Largest compute 91 load 0.044943 is 13.6% of average load 0.330423 LDB: Average compute 0.012471 is 3.8% of average load 0.330423 LDB: TIME 107999 LOAD: AVG 0.330423 MAX 0.352218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 107999 LOAD: AVG 0.330423 MAX 0.352218 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 107999 LOAD: AVG 0.330423 MAX 0.347734 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 107999 LDB: =============== DONE WITH MIGRATION ================ 107999 Info: useSync: 1 useProxySync: 0 PRESSURE: 49822000 -569.107 3.82182 276.036 3.82182 409.311 -1.08136 276.036 -1.08136 162.292 GPRESSURE: 49822000 -415.89 182.125 244.958 -114.826 374.427 -2.01679 51.4367 -95.6385 106.498 PRESSAVG: 49822000 9.95006 -20.0606 -17.0232 -20.0606 -1.93572 -24.6111 -17.0232 -24.6111 11.725 GPRESSAVG: 49822000 10.6256 -20.0225 -18.9133 -20.53 -0.971693 -26.6639 -17.0812 -24.3403 11.943 TIMING: 49822000 CPU: 107999, 0.00981326/step Wall: 107999, 0.00981326/step, 0.485211 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49822000 1908.0724 10551.5386 6812.1309 90.3084 -81573.9897 793.1800 0.0000 0.0000 24520.5565 -36898.2030 311.6104 -61418.7595 -36716.2874 310.7632 0.8319 21.6783 349256.7202 6.5798 7.1990 PRESSURE: 49822500 -278.362 25.5371 -95.7924 25.5371 -145.888 35.2842 -95.7924 35.2842 9.59406 GPRESSURE: 49822500 -133.256 96.8667 -60.023 -137.308 -212.539 52.1409 -46.9875 -7.48148 -8.28118 PRESSAVG: 49822500 68.0781 16.4405 59.1196 16.4405 -26.8213 -12.9309 59.1196 -12.9309 -11.177 GPRESSAVG: 49822500 67.6499 16.7993 59.357 16.0487 -26.8154 -13.4538 58.8735 -12.5757 -10.7269 TIMING: 49822500 CPU: 108004, 0.00976519/step Wall: 108004, 0.00976519/step, 0.481478 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49822500 1958.1894 10459.3019 6857.5013 90.4444 -81301.9883 561.2892 0.0000 0.0000 24404.1299 -36971.1321 310.1309 -61375.2620 -36794.9646 311.2588 -138.2187 -118.0251 349581.2447 10.0266 10.0359 PRESSURE: 49823000 -54.2825 225.605 65.7459 225.605 -167.074 -268.951 65.7459 -268.951 -657.391 GPRESSURE: 49823000 -101.46 319.754 104.288 113.248 -156.485 -298.68 26.6797 -289.534 -572.158 PRESSAVG: 49823000 -29.0966 -3.95097 84.4456 -3.95097 40.8989 -19.1658 84.4456 -19.1658 6.49819 GPRESSAVG: 49823000 -29.3784 -4.11497 84.853 -4.206 41.0421 -19.9674 84.9177 -19.631 7.39608 TIMING: 49823000 CPU: 108009, 0.00974822/step Wall: 108009, 0.00974822/step, 0.479287 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49823000 1877.6321 10392.7900 6874.6146 89.9865 -81201.0047 582.2631 0.0000 0.0000 24439.2845 -36944.4339 310.5776 -61383.7184 -36760.3015 310.3698 -292.9159 -276.7011 351924.4724 6.1001 6.3533 LDB: ============= START OF LOAD BALANCING ============== 108014 LDB: ============== END OF LOAD BALANCING =============== 108014 LDB: =============== DONE WITH MIGRATION ================ 108014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108014 LDB: Largest compute 91 load 0.043741 is 13.3% of average load 0.330073 LDB: Average compute 0.012467 is 3.8% of average load 0.330073 LDB: TIME 108014 LOAD: AVG 0.330073 MAX 0.350405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108014 LOAD: AVG 0.330073 MAX 0.350405 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108014 LOAD: AVG 0.330073 MAX 0.349475 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108014 LDB: =============== DONE WITH MIGRATION ================ 108014 Info: useSync: 1 useProxySync: 0 PRESSURE: 49823500 -383.932 -93.9245 -141.811 -93.9245 58.2442 101.611 -141.811 101.611 -70.6393 GPRESSURE: 49823500 -309.222 -22.4342 -185.198 -119.726 70.3641 69.7188 -12.7882 136.821 -81.1038 PRESSAVG: 49823500 41.3892 -13.9036 51.1167 -13.9036 -40.3663 -26.3242 51.1167 -26.3242 -26.6324 GPRESSAVG: 49823500 41.2597 -13.0902 51.2688 -11.687 -41.1938 -26.6928 52.3163 -27.9881 -26.878 TIMING: 49823500 CPU: 108014, 0.00977012/step Wall: 108014, 0.00977012/step, 0.479007 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49823500 1921.8635 10338.7358 6863.6235 79.6176 -81215.5895 525.0931 0.0000 0.0000 24516.5471 -36970.1089 311.5595 -61486.6561 -36786.1886 311.3392 -132.1092 -106.6540 351363.6261 -8.5365 -8.9374 PRESSURE: 49824000 117.616 -242.6 -264.801 -242.6 -290.846 53.0198 -264.801 53.0198 -56.4294 GPRESSURE: 49824000 85.0119 -174.689 -250.454 -244.284 -277.053 44.2226 51.8749 35.6346 43.3018 PRESSAVG: 49824000 -6.83212 38.0236 24.6212 38.0236 25.0367 34.8508 24.6212 34.8508 -9.87658 GPRESSAVG: 49824000 -7.0518 37.7591 25.4773 39.0389 26.1191 36.1876 24.2595 35.4947 -7.96162 TIMING: 49824000 CPU: 108019, 0.00981476/step Wall: 108019, 0.00981475/step, 0.479832 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49824000 1904.7662 10467.0887 6916.1867 84.5164 -81356.5684 579.8931 0.0000 0.0000 24344.2338 -37059.8835 309.3697 -61404.1174 -36880.5471 310.1431 -76.5532 -49.5796 350216.9742 2.7760 3.7019 PRESSURE: 49824500 659.669 384.918 -32.2758 384.918 227.654 215.152 -32.2758 215.152 -186.994 GPRESSURE: 49824500 662.602 363.085 51.3797 452.073 318.75 191.768 -83.0607 -3.58846 -214.859 PRESSAVG: 49824500 7.19118 44.208 -33.729 44.208 15.1365 -55.2947 -33.729 -55.2947 -4.5986 GPRESSAVG: 49824500 6.7374 42.7279 -33.0359 45.3788 16.4817 -55.7153 -34.4168 -56.8691 -4.58436 TIMING: 49824500 CPU: 108024, 0.00983419/step Wall: 108024, 0.00983419/step, 0.479417 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49824500 1898.9105 10335.2886 6903.6593 82.0033 -81410.9949 701.6567 0.0000 0.0000 24361.4629 -37128.0137 309.5886 -61489.4766 -36949.6572 309.3811 233.4432 255.4975 349451.0357 5.9097 6.2116 LDB: ============= START OF LOAD BALANCING ============== 108030 LDB: ============== END OF LOAD BALANCING =============== 108030 LDB: =============== DONE WITH MIGRATION ================ 108030 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108030 LDB: Largest compute 2522 load 0.043258 is 13.1% of average load 0.330060 LDB: Average compute 0.012472 is 3.8% of average load 0.330060 LDB: TIME 108030 LOAD: AVG 0.33006 MAX 0.356987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108030 LOAD: AVG 0.33006 MAX 0.356987 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108030 LOAD: AVG 0.33006 MAX 0.348707 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108030 LDB: =============== DONE WITH MIGRATION ================ 108030 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 55.3805 23.5174 218.037 23.5174 -175.353 -180.646 218.037 -180.646 295.203 GPRESSURE: 49825000 218.16 113.774 233.96 92.9007 -218.402 -68.3867 138.591 -49.4155 228.171 PRESSAVG: 49825000 8.01694 58.095 47.5067 58.095 -85.5633 -10.7306 47.5067 -10.7306 -10.5224 GPRESSAVG: 49825000 8.42298 58.4922 46.022 58.9587 -86.1907 -10.6397 47.6444 -12.9178 -8.95472 TIMING: 49825000 CPU: 108028, 0.0098018/step Wall: 108028, 0.0098018/step, 0.476476 hours remaining, 3958.652344 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: 49825000 1892.0891 10344.9135 6891.3610 98.8290 -81490.8275 820.1712 0.0000 0.0000 24291.9122 -37151.5514 308.7048 -61443.4636 -36972.7199 309.9293 58.4102 75.9762 350861.2356 -29.3562 -28.9075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49825000 PRESSURE: 49825500 -247.756 181.632 -103.953 181.632 -334.73 160.595 -103.953 160.595 120.559 GPRESSURE: 49825500 -302.234 242.342 -87.6383 191.221 -160.962 128.442 -120.994 7.74951 107.894 PRESSAVG: 49825500 -0.499148 19.7586 -3.58856 19.7586 16.7561 -11.6214 -3.58856 -11.6214 -5.3815 GPRESSAVG: 49825500 -1.73545 19.5823 -4.71262 19.9257 16.0518 -11.0334 -2.42672 -10.7151 -5.56992 TIMING: 49825500 CPU: 108033, 0.00979322/step Wall: 108033, 0.00979322/step, 0.474699 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49825500 1950.7528 10475.6837 6892.2587 87.3936 -81534.1625 681.1310 0.0000 0.0000 24443.4492 -37003.4934 310.6305 -61446.9426 -36817.9855 310.6614 -153.9757 -118.4338 350577.6433 3.6251 2.9155 PRESSURE: 49826000 280.044 -405.028 -79.561 -405.028 -327.619 539.77 -79.561 539.77 -285.889 GPRESSURE: 49826000 9.82756 -400.021 194.143 -348.69 -214.813 617.694 -21.38 576.879 -83.6645 PRESSAVG: 49826000 6.23833 31.1461 3.5972 31.1461 21.762 26.8109 3.5972 26.8109 -1.59748 GPRESSAVG: 49826000 4.4914 29.8127 3.99592 34.0998 20.3512 26.4001 3.05975 27.0811 -1.7421 TIMING: 49826000 CPU: 108038, 0.00982737/step Wall: 108038, 0.00982737/step, 0.474989 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49826000 1956.0910 10389.1067 6910.9529 89.9622 -81721.4789 669.6462 0.0000 0.0000 24340.9159 -37364.8040 309.3275 -61705.7199 -37181.9626 310.8514 -111.1546 -96.2165 349635.0434 8.8010 7.7002 PRESSURE: 49826500 -14.9407 130.688 398.971 130.688 -47.8039 164.647 398.971 164.647 -145.592 GPRESSURE: 49826500 -160.349 116.397 405.26 53.2942 76.3892 197.416 259.334 75.6159 -63.4243 PRESSAVG: 49826500 0.944251 -10.8716 36.3618 -10.8716 -24.4927 3.0283 36.3618 3.0283 10.7303 GPRESSAVG: 49826500 1.51769 -9.79001 36.6709 -9.94284 -24.9746 2.94711 36.6101 0.559917 9.98955 TIMING: 49826500 CPU: 108043, 0.00975727/step Wall: 108043, 0.00975727/step, 0.470246 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49826500 1918.1623 10370.4169 6868.3733 77.8875 -81561.5367 647.7049 0.0000 0.0000 24051.6290 -37627.3629 305.6512 -61678.9919 -37453.7294 308.7061 -69.4456 -49.1280 351204.7291 -4.2727 -4.4891 LDB: ============= START OF LOAD BALANCING ============== 108045 LDB: ============== END OF LOAD BALANCING =============== 108045 LDB: =============== DONE WITH MIGRATION ================ 108045 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108046 LDB: Largest compute 2522 load 0.044607 is 13.5% of average load 0.330120 LDB: Average compute 0.012429 is 3.8% of average load 0.330120 LDB: TIME 108046 LOAD: AVG 0.33012 MAX 0.35762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108046 LOAD: AVG 0.33012 MAX 0.35762 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108046 LOAD: AVG 0.33012 MAX 0.34968 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108046 LDB: =============== DONE WITH MIGRATION ================ 108046 Info: useSync: 1 useProxySync: 0 PRESSURE: 49827000 -343.419 71.101 383.718 71.101 9.64002 -85.2138 383.718 -85.2138 -73.4036 GPRESSURE: 49827000 -333.784 219.306 350.773 82.5696 10.9424 -38.2093 306.289 -128.921 -1.35505 PRESSAVG: 49827000 9.8696 28.0847 -10.9851 28.0847 -28.4432 28.9003 -10.9851 28.9003 -3.47219 GPRESSAVG: 49827000 8.77716 28.693 -12.0414 27.0758 -28.1089 28.6463 -11.2235 28.1898 -4.79443 TIMING: 49827000 CPU: 108048, 0.00970998/step Wall: 108048, 0.00970998/step, 0.466619 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49827000 1924.4982 10371.7358 6913.3923 76.9240 -81633.3215 539.3410 0.0000 0.0000 24407.0026 -37400.4276 310.1674 -61807.4302 -37212.5908 307.9655 -135.7277 -108.0657 349942.2251 -7.3486 -8.0420 PRESSURE: 49827500 42.8605 8.14069 -101.895 8.14069 -288.03 7.63467 -101.895 7.63467 -168.593 GPRESSURE: 49827500 31.4764 29.868 -267.219 170.823 -229.964 61.1688 -201.193 -71.3177 -181.727 PRESSAVG: 49827500 115.88 3.65857 1.09333 3.65857 -42.8726 -15.3936 1.09333 -15.3936 4.53005 GPRESSAVG: 49827500 115.19 5.46244 1.69281 4.50481 -43.6641 -14.1755 0.515284 -12.0666 3.75607 TIMING: 49827500 CPU: 108053, 0.00968716/step Wall: 108053, 0.00968716/step, 0.464177 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49827500 1929.9307 10513.0084 6931.0683 95.5274 -81311.8973 474.7558 0.0000 0.0000 24296.6405 -37070.9663 308.7649 -61367.6068 -36897.9811 308.6828 -137.9208 -126.7382 350592.0887 25.8457 25.0940 PRESSURE: 49828000 442.827 30.096 -215.952 30.096 327.785 -71.1006 -215.952 -71.1006 -424.283 GPRESSURE: 49828000 400.04 -40.006 -224.236 90.4702 359.969 -51.51 10.9803 -77.4316 -308.556 PRESSAVG: 49828000 53.598 11.6067 8.20004 11.6067 -85.1888 -3.7294 8.20004 -3.7294 -8.17015 GPRESSAVG: 49828000 55.8578 10.4184 7.38653 8.96506 -85.0563 -3.21758 9.22416 -5.06368 -8.94817 TIMING: 49828000 CPU: 108058, 0.00977116/step Wall: 108058, 0.00977116/step, 0.466844 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49828000 1887.2278 10376.8133 6842.3765 87.1707 -81600.0997 681.5151 0.0000 0.0000 24446.0422 -37278.9542 310.6635 -61724.9964 -37108.8265 309.8609 115.4433 150.4846 350342.0753 -13.2537 -12.7156 LDB: ============= START OF LOAD BALANCING ============== 108061 LDB: ============== END OF LOAD BALANCING =============== 108061 LDB: =============== DONE WITH MIGRATION ================ 108061 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108061 LDB: Largest compute 95 load 0.042568 is 12.9% of average load 0.328909 LDB: Average compute 0.012427 is 3.8% of average load 0.328909 LDB: TIME 108061 LOAD: AVG 0.328909 MAX 0.352602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108061 LOAD: AVG 0.328909 MAX 0.352602 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108061 LOAD: AVG 0.328909 MAX 0.347347 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108061 LDB: =============== DONE WITH MIGRATION ================ 108061 Info: useSync: 1 useProxySync: 0 PRESSURE: 49828500 -197.303 69.4848 227.909 69.4848 -941.473 101.729 227.909 101.729 -156.2 GPRESSURE: 49828500 -204.932 32.4105 212.083 -47.3379 -885.403 133.729 150.665 -107.316 -144.203 PRESSAVG: 49828500 42.4592 18.2407 22.2816 18.2407 -4.48613 -40.8981 22.2816 -40.8981 -8.61984 GPRESSAVG: 49828500 42.1424 19.0901 21.6057 20.2282 -5.28487 -39.7254 22.6435 -40.2219 -7.40991 TIMING: 49828500 CPU: 108063, 0.0097761/step Wall: 108063, 0.0097761/step, 0.465723 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49828500 1940.2553 10475.0802 6923.1368 88.8509 -81437.7347 419.4048 0.0000 0.0000 24502.8331 -37088.1736 311.3852 -61591.0067 -36915.7948 309.2675 -431.6587 -411.5127 350801.3416 9.7844 9.8159 PRESSURE: 49829000 -526.211 98.5101 -77.0672 98.5101 22.0288 -196.205 -77.0672 -196.205 -208.759 GPRESSURE: 49829000 -485.689 65.0596 -75.5225 -13.6301 -37.393 -284.101 -125.015 -365.696 -77.2655 PRESSAVG: 49829000 -26.8955 0.312121 -41.5849 0.312121 28.4936 -57.801 -41.5849 -57.801 7.35731 GPRESSAVG: 49829000 -26.2882 0.252083 -41.0303 2.85603 27.0925 -59.9128 -41.5479 -56.3545 5.52705 TIMING: 49829000 CPU: 108067, 0.00970774/step Wall: 108067, 0.00970774/step, 0.461118 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49829000 1883.7323 10450.0004 6944.0349 85.3528 -81072.2732 394.8536 0.0000 0.0000 24318.6666 -36995.6324 309.0448 -61314.2990 -36825.5002 310.6470 -237.6469 -200.1158 351468.3863 2.9851 2.1104 PRESSURE: 49829500 -199.671 -143.258 35.3802 -143.258 -238.73 -414.432 35.3802 -414.432 -234.039 GPRESSURE: 49829500 -237.391 -58.4244 56.0329 -330.698 -122.011 -316.18 85.8194 -295.837 -294.242 PRESSAVG: 49829500 -13.5586 8.35982 -15.1918 8.35982 13.0281 -48.6875 -15.1918 -48.6875 -32.6194 GPRESSAVG: 49829500 -13.4964 9.31993 -14.0245 7.27133 14.2826 -47.7702 -17.1142 -48.0476 -34.1843 TIMING: 49829500 CPU: 108072, 0.00964499/step Wall: 108072, 0.00964499/step, 0.456797 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49829500 1942.6969 10549.8763 6943.9211 90.7219 -81284.8288 444.0560 0.0000 0.0000 24514.7510 -36798.8056 311.5366 -61313.5566 -36624.9077 310.2691 -224.1466 -217.8816 350973.5565 -11.0500 -11.1327 LDB: ============= START OF LOAD BALANCING ============== 108076 LDB: ============== END OF LOAD BALANCING =============== 108076 LDB: =============== DONE WITH MIGRATION ================ 108076 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108077 LDB: Largest compute 95 load 0.043645 is 13.2% of average load 0.330168 LDB: Average compute 0.012449 is 3.8% of average load 0.330168 LDB: TIME 108077 LOAD: AVG 0.330168 MAX 0.349522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108077 LOAD: AVG 0.330168 MAX 0.349522 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108077 LOAD: AVG 0.330168 MAX 0.349522 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108077 LDB: =============== DONE WITH MIGRATION ================ 108077 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 -303.913 32.6848 42.709 32.6848 -36.411 -31.6299 42.709 -31.6299 -88.6719 GPRESSURE: 49830000 -386.292 110.92 176.961 -28.6284 24.924 -38.6074 -7.37187 -199.445 48.7474 PRESSAVG: 49830000 -6.56755 32.1662 -35.054 32.1662 22.4697 -60.1257 -35.054 -60.1257 -3.45878 GPRESSAVG: 49830000 -7.68579 30.9767 -34.4996 32.2756 21.5427 -62.1449 -32.7048 -60.8138 -2.12293 TIMING: 49830000 CPU: 108077, 0.00975349/step Wall: 108077, 0.00975348/step, 0.460581 hours remaining, 3958.652344 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: 49830000 1868.3992 10341.2330 6960.7979 94.1228 -81486.2287 739.3354 0.0000 0.0000 24461.4767 -37020.8638 310.8596 -61482.3404 -36832.8231 310.9610 -142.9987 -104.2069 350718.0754 4.1478 3.9113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49830000 PRESSURE: 49830500 36.3393 76.535 432.645 76.535 644.647 -182.968 432.645 -182.968 424.153 GPRESSURE: 49830500 63.9737 -102.161 496.396 -115.854 637.668 -238.021 455.478 -105.687 464.219 PRESSAVG: 49830500 -7.88317 -10.6705 -21.3762 -10.6705 48.3297 -30.8275 -21.3762 -30.8275 -1.70454 GPRESSAVG: 49830500 -8.40951 -10.317 -20.2372 -10.8965 48.1418 -32.387 -22.6418 -33.0326 -0.875857 TIMING: 49830500 CPU: 108082, 0.00966123/step Wall: 108082, 0.00966123/step, 0.454883 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49830500 1869.3912 10528.8805 6914.6613 89.7405 -81633.5496 889.1638 0.0000 0.0000 24269.7775 -37071.9348 308.4235 -61341.7123 -36893.9971 310.1421 368.3798 388.6204 350588.1244 12.9140 12.9521 PRESSURE: 49831000 -24.4185 -23.1158 -458.419 -23.1158 -147.462 129.446 -458.419 129.446 -277.966 GPRESSURE: 49831000 72.1788 83.5556 -450.171 97.2478 -190.754 53.5395 -369.786 165.259 -236.865 PRESSAVG: 49831000 -22.9921 47.3659 -36.474 47.3659 63.0709 -16.8346 -36.474 -16.8346 -4.5935 GPRESSAVG: 49831000 -24.2925 47.5645 -37.9617 49.2845 63.6466 -17.4556 -36.4902 -14.6176 -4.40548 TIMING: 49831000 CPU: 108087, 0.00977582/step Wall: 108087, 0.00977583/step, 0.458921 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49831000 1950.9098 10471.1671 6882.5245 88.6318 -81486.0837 645.3088 0.0000 0.0000 24341.8377 -37105.7040 309.3392 -61447.5417 -36945.6555 310.4768 -149.9486 -118.4802 350146.1040 11.8284 11.6495 LDB: ============= START OF LOAD BALANCING ============== 108092 LDB: ============== END OF LOAD BALANCING =============== 108092 LDB: =============== DONE WITH MIGRATION ================ 108092 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108092 LDB: Largest compute 2619 load 0.042623 is 12.9% of average load 0.329948 LDB: Average compute 0.012404 is 3.8% of average load 0.329948 LDB: TIME 108092 LOAD: AVG 0.329948 MAX 0.352122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108092 LOAD: AVG 0.329948 MAX 0.352122 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108092 LOAD: AVG 0.329948 MAX 0.349418 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108092 LDB: =============== DONE WITH MIGRATION ================ 108092 Info: useSync: 1 useProxySync: 0 PRESSURE: 49831500 111.479 -312.029 37.0086 -312.029 -174.968 -231.226 37.0086 -231.226 -646.508 GPRESSURE: 49831500 241.511 -251.114 21.1727 -176.878 -161.643 -305.311 -1.32351 -244.262 -790.65 PRESSAVG: 49831500 10.8419 -4.50697 -9.16085 -4.50697 -15.8378 -0.611367 -9.16085 -0.611367 -1.4048 GPRESSAVG: 49831500 12.2178 -5.53995 -8.70344 -6.16479 -16.272 -1.53647 -12.1106 -3.56092 0.44796 TIMING: 49831500 CPU: 108092, 0.00986333/step Wall: 108092, 0.00986333/step, 0.461659 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49831500 1922.0888 10448.0755 6937.6449 89.2275 -81427.9096 859.1058 0.0000 0.0000 24430.6413 -36741.1257 310.4678 -61171.7671 -36553.3764 310.5628 -236.6659 -236.9272 351411.6378 -2.1336 -1.2020 PRESSURE: 49832000 -448.435 149.739 114.459 149.739 -88.0614 73.1984 114.459 73.1984 555.405 GPRESSURE: 49832000 -315.049 36.0094 234.069 26.298 -120.546 16.1768 150.023 43.1303 514.995 PRESSAVG: 49832000 3.41732 33.9264 -6.45391 33.9264 -21.4863 -90.2574 -6.45391 -90.2574 7.43406 GPRESSAVG: 49832000 3.57675 33.6455 -6.84322 32.9618 -22.414 -88.8165 -3.5498 -88.9064 7.22922 TIMING: 49832000 CPU: 108097, 0.00972915/step Wall: 108097, 0.00972915/step, 0.454027 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49832000 1898.9229 10570.4840 6963.7453 82.7742 -81519.4091 722.0139 0.0000 0.0000 24332.3539 -36949.1149 309.2187 -61281.4688 -36772.5258 311.2365 6.3028 26.4665 351280.5419 -3.5450 -3.8693 PRESSURE: 49832500 -623.813 187.352 185.732 187.352 -365.153 188.356 185.732 188.356 -205.721 GPRESSURE: 49832500 -487.719 28.6027 -69.9104 369.082 -431.325 61.1487 202.876 314.586 -223.542 PRESSAVG: 49832500 -28.1875 33.3993 40.4498 33.3993 -7.68368 -57.2451 40.4498 -57.2451 -27.38 GPRESSAVG: 49832500 -30.0085 32.8231 40.5177 33.473 -6.11121 -57.7702 37.4906 -56.3762 -28.207 TIMING: 49832500 CPU: 108102, 0.00975306/step Wall: 108102, 0.00975306/step, 0.453788 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49832500 1898.6122 10401.9726 6916.7274 84.1411 -81423.5771 591.5782 0.0000 0.0000 24287.5286 -37243.0170 308.6491 -61530.5456 -37060.8485 309.9175 -398.2290 -380.8619 351281.8049 -21.0837 -21.4422 LDB: ============= START OF LOAD BALANCING ============== 108108 LDB: ============== END OF LOAD BALANCING =============== 108108 LDB: =============== DONE WITH MIGRATION ================ 108108 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108108 LDB: Largest compute 2522 load 0.042446 is 12.9% of average load 0.329158 LDB: Average compute 0.012434 is 3.8% of average load 0.329158 LDB: TIME 108108 LOAD: AVG 0.329158 MAX 0.351203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108108 LOAD: AVG 0.329158 MAX 0.351203 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108108 LOAD: AVG 0.329158 MAX 0.348422 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108108 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108108 PRESSURE: 49833000 -175.084 -52.603 266.389 -52.603 -528.477 -102.391 266.389 -102.391 -410.59 GPRESSURE: 49833000 -255.568 -252.721 281.458 26.381 -554.179 -338.174 286.302 -56.2509 -269.351 PRESSAVG: 49833000 76.9899 -0.780136 -67.7972 -0.780136 -38.8369 14.8354 -67.7972 14.8354 -16.5635 GPRESSAVG: 49833000 77.0094 -0.654721 -66.2015 -0.620154 -38.8511 13.0851 -66.5513 15.2776 -15.5212 TIMING: 49833000 CPU: 108106, 0.00973871/step Wall: 108106, 0.0097387/step, 0.451768 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49833000 1876.8000 10531.8760 6911.4562 84.9893 -81825.7948 691.6387 0.0000 0.0000 24478.2578 -37250.7766 311.0729 -61729.0345 -37063.6052 309.1158 -371.3835 -359.6991 349980.1493 7.1965 7.5457 PRESSURE: 49833500 -531.345 21.7762 188.151 21.7762 -231.593 -232.156 188.151 -232.156 -501.41 GPRESSURE: 49833500 -356.745 -30.1661 207.4 -52.9398 -306.011 -231.893 231.511 -168.385 -470.83 PRESSAVG: 49833500 34.7192 36.6466 40.8386 36.6466 -31.1244 62.3768 40.8386 62.3768 -3.48151 GPRESSAVG: 49833500 34.2298 36.4559 39.8006 37.1987 -31.5894 64.8589 40.1607 60.5943 -3.52758 TIMING: 49833500 CPU: 108111, 0.00964059/step Wall: 108111, 0.00964059/step, 0.445877 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49833500 1942.7252 10417.1355 6870.5013 82.9017 -81647.6364 713.0399 0.0000 0.0000 24351.4822 -37269.8506 309.4618 -61621.3328 -37095.6307 309.7157 -421.4492 -377.8620 351553.3564 0.0378 -0.2957 PRESSURE: 49834000 430.903 -230.285 -124.159 -230.285 611.329 25.5965 -124.159 25.5965 -101.301 GPRESSURE: 49834000 405.494 -126.908 -20.1533 -198.756 684.488 -98.4171 -41.6203 -59.473 -89.1373 PRESSAVG: 49834000 41.6433 21.3569 -3.3225 21.3569 -6.78097 -10.0544 -3.3225 -10.0544 -11.3015 GPRESSAVG: 49834000 42.5768 21.2253 -4.50488 21.8519 -6.83891 -12.5959 -4.06599 -10.1079 -9.98463 TIMING: 49834000 CPU: 108116, 0.00964323/step Wall: 108116, 0.00964323/step, 0.44466 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49834000 1957.4435 10468.6554 6852.7757 87.5141 -81883.0502 964.5616 0.0000 0.0000 24332.0018 -37220.0981 309.2142 -61552.0999 -37038.0942 309.9998 313.6435 333.6149 349939.3400 7.8536 8.5844 PRESSURE: 49834500 -390.208 -17.5729 378.948 -17.5729 -441.154 198.712 378.948 198.712 -214.596 GPRESSURE: 49834500 -259.288 -56.5596 340.845 68.8248 -577.822 35.6287 532.358 72.4356 -133.629 PRESSAVG: 49834500 107.288 7.63558 56.3761 7.63558 -36.6627 -11.0912 56.3761 -11.0912 5.73243 GPRESSAVG: 49834500 106.286 7.68088 59.1897 9.57973 -33.2827 -8.16791 55.5893 -12.0089 4.9218 TIMING: 49834500 CPU: 108121, 0.00964098/step Wall: 108121, 0.00964098/step, 0.443217 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49834500 1934.7852 10428.0339 6839.8534 93.7098 -81659.6309 568.7736 0.0000 0.0000 24454.4088 -37340.0662 310.7698 -61794.4750 -37158.4038 310.2621 -348.6524 -323.5799 348836.3588 25.4524 25.9750 LDB: ============= START OF LOAD BALANCING ============== 108123 LDB: ============== END OF LOAD BALANCING =============== 108123 LDB: =============== DONE WITH MIGRATION ================ 108123 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108123 LDB: Largest compute 100 load 0.042143 is 12.7% of average load 0.331409 LDB: Average compute 0.012501 is 3.8% of average load 0.331409 LDB: TIME 108123 LOAD: AVG 0.331409 MAX 0.357619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108123 LOAD: AVG 0.331409 MAX 0.357619 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108123 LOAD: AVG 0.331409 MAX 0.350327 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108123 LDB: =============== DONE WITH MIGRATION ================ 108123 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 380.201 12.6422 75.5996 12.6422 219.949 -66.113 75.5996 -66.113 242.133 GPRESSURE: 49835000 358.945 -85.0794 177.7 -143.714 304.736 -155.116 25.3485 -53.8691 232.003 PRESSAVG: 49835000 63.2346 30.9963 14.6506 30.9963 -37.7977 3.08812 14.6506 3.08812 -22.1473 GPRESSAVG: 49835000 64.4114 31.1997 12.9187 31.2591 -37.5332 2.78769 15.2141 3.9615 -20.2088 TIMING: 49835000 CPU: 108126, 0.00973107/step Wall: 108126, 0.00973107/step, 0.446007 hours remaining, 3958.652344 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: 49835000 1903.1078 10346.5976 6882.0440 101.8853 -82023.7773 961.2807 0.0000 0.0000 24200.1166 -37628.7453 307.5382 -61828.8619 -37444.8733 309.2408 280.7608 298.5613 348819.8073 1.0965 2.2231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49835000 PRESSURE: 49835500 -368.087 -79.5376 -86.6458 -79.5376 -292.461 -156.042 -86.6458 -156.042 -545.911 GPRESSURE: 49835500 -360.083 0.812018 -191.091 -142.826 -256.262 -48.7016 -94.0621 -35.7698 -590.075 PRESSAVG: 49835500 78.0794 -28.2107 4.10538 -28.2107 -55.1187 -32.9577 4.10538 -32.9577 3.34655 GPRESSAVG: 49835500 77.0458 -25.4465 2.5531 -28.3099 -55.5585 -33.9137 4.89773 -33.9997 2.19535 TIMING: 49835500 CPU: 108131, 0.0096775/step Wall: 108131, 0.0096775/step, 0.442208 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49835500 1948.1057 10469.0664 6871.1157 95.7231 -81468.7745 491.3670 0.0000 0.0000 24513.3644 -37080.0323 311.5190 -61593.3967 -36911.1151 309.2842 -402.1529 -402.1399 349067.3860 8.7691 7.8942 PRESSURE: 49836000 343.344 -503.375 229.062 -503.375 273.077 67.2511 229.062 67.2511 -402.254 GPRESSURE: 49836000 318.476 -424.282 183.468 -398.759 237.254 -12.8132 131.346 147.684 -310.76 PRESSAVG: 49836000 3.6918 -31.6607 -18.3933 -31.6607 -11.5786 -43.6815 -18.3933 -43.6815 5.73877 GPRESSAVG: 49836000 4.09525 -32.885 -16.7602 -30.5025 -12.4151 -42.2074 -19.5929 -44.2864 4.97596 TIMING: 49836000 CPU: 108135, 0.00970659/step Wall: 108135, 0.00970659/step, 0.442189 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49836000 1875.3221 10388.6791 6898.2129 83.4939 -81680.9433 830.0295 0.0000 0.0000 24415.2879 -37189.9178 310.2727 -61605.2057 -37002.7001 310.5115 71.3889 81.6564 349431.0179 -0.7160 -1.1146 LDB: ============= START OF LOAD BALANCING ============== 108139 LDB: ============== END OF LOAD BALANCING =============== 108139 LDB: =============== DONE WITH MIGRATION ================ 108139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108139 LDB: Largest compute 78 load 0.044580 is 13.5% of average load 0.330068 LDB: Average compute 0.012428 is 3.8% of average load 0.330068 LDB: TIME 108139 LOAD: AVG 0.330068 MAX 0.359298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108139 LOAD: AVG 0.330068 MAX 0.359298 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108139 LOAD: AVG 0.330068 MAX 0.349675 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108139 LDB: =============== DONE WITH MIGRATION ================ 108139 Info: useSync: 1 useProxySync: 0 PRESSURE: 49836500 464.722 15.3632 -272.82 15.3632 92.3349 73.6538 -272.82 73.6538 -360.342 GPRESSURE: 49836500 432.484 55.4784 -112.91 -101.453 75.8128 -60.1253 -161.498 82.014 -301.474 PRESSAVG: 49836500 -12.6362 -59.8355 -65.664 -59.8355 6.92734 31.304 -65.664 31.304 -6.01777 GPRESSAVG: 49836500 -12.3924 -60.955 -66.466 -60.1412 8.35439 30.4905 -63.971 32.1766 -7.02379 TIMING: 49836500 CPU: 108140, 0.00975349/step Wall: 108140, 0.00975349/step, 0.442971 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49836500 1888.4479 10379.1722 6902.0374 97.2987 -81742.8378 870.3748 0.0000 0.0000 24387.7457 -37217.7612 309.9226 -61605.5069 -37032.9982 310.2026 65.5715 68.9410 348899.3451 -3.9089 -3.6873 PRESSURE: 49837000 464.137 82.3486 345.696 82.3486 -280.935 185.295 345.696 185.295 -76.3225 GPRESSURE: 49837000 354.033 67.465 96.1487 224.694 -204.654 81.7961 277.273 255.848 35.2401 PRESSAVG: 49837000 30.9585 -11.167 -33.1705 -11.167 -31.4385 1.35448 -33.1705 1.35448 2.18115 GPRESSAVG: 49837000 31.4383 -10.9456 -32.897 -11.1887 -29.9728 0.724271 -32.8215 2.72186 1.77094 TIMING: 49837000 CPU: 108145, 0.00968383/step Wall: 108145, 0.00968383/step, 0.438462 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49837000 1882.5733 10328.0173 6864.7580 86.6699 -81571.7719 636.7815 0.0000 0.0000 24398.5638 -37374.4080 310.0601 -61772.9719 -37194.9791 309.7920 35.6264 61.5398 350012.8034 0.5670 1.0788 PRESSURE: 49837500 -68.5426 20.2617 -234.132 20.2617 192.299 -257.247 -234.132 -257.247 270.523 GPRESSURE: 49837500 19.9793 135.936 -236.044 32.8041 153.349 -262.498 -155.279 -180.89 228.377 PRESSAVG: 49837500 89.8959 35.3723 -17.5325 35.3723 -18.6471 -36.0093 -17.5325 -36.0093 16.6144 GPRESSAVG: 49837500 87.0558 35.1681 -17.8099 35.4273 -18.8481 -36.3945 -18.7258 -37.3079 18.2483 TIMING: 49837500 CPU: 108150, 0.00964896/step Wall: 108150, 0.00964896/step, 0.435543 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49837500 1877.0960 10383.9675 6862.8828 86.7563 -81937.7445 685.1251 0.0000 0.0000 24222.9156 -37819.0010 307.8280 -62041.9166 -37645.1485 308.6137 131.4265 133.9017 349358.1295 29.2877 28.8187 LDB: ============= START OF LOAD BALANCING ============== 108154 LDB: ============== END OF LOAD BALANCING =============== 108154 LDB: =============== DONE WITH MIGRATION ================ 108154 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108155 LDB: Largest compute 100 load 0.043483 is 13.2% of average load 0.330550 LDB: Average compute 0.012456 is 3.8% of average load 0.330550 LDB: TIME 108155 LOAD: AVG 0.33055 MAX 0.356275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108155 LOAD: AVG 0.33055 MAX 0.356275 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108155 LOAD: AVG 0.33055 MAX 0.350081 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108155 LDB: =============== DONE WITH MIGRATION ================ 108155 Info: useSync: 1 useProxySync: 0 PRESSURE: 49838000 172.545 -5.23298 0.0228095 -5.23298 -11.0311 -213.355 0.0228095 -213.355 382.836 GPRESSURE: 49838000 148.014 25.2702 -124.31 -79.9873 9.69025 -309.594 -72.6208 -80.5271 444.311 PRESSAVG: 49838000 2.45098 -9.50101 -43.5249 -9.50101 -31.1248 -53.5504 -43.5249 -53.5504 -6.43195 GPRESSAVG: 49838000 1.90552 -8.49802 -44.8936 -8.29925 -31.0137 -55.6051 -41.2036 -54.2093 -6.30111 TIMING: 49838000 CPU: 108155, 0.00966886/step Wall: 108155, 0.00966886/step, 0.435099 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49838000 1908.3674 10376.2077 6842.9754 80.2673 -81784.2096 780.7983 0.0000 0.0000 24271.3092 -37524.2843 308.4430 -61795.5935 -37354.2501 307.6817 181.4499 200.6715 351335.6192 -11.7019 -11.8031 PRESSURE: 49838500 441.52 158.874 -60.6111 158.874 545.44 103.767 -60.6111 103.767 233.639 GPRESSURE: 49838500 493.675 205.869 24.1787 155.126 448.686 286.377 -200.043 124.325 336.175 PRESSAVG: 49838500 -2.23547 -19.5034 -46.2487 -19.5034 -26.4078 2.5588 -46.2487 2.5588 -40.0611 GPRESSAVG: 49838500 -1.78481 -18.3705 -46.1781 -18.2779 -25.6186 3.56305 -46.3697 3.47262 -39.9069 TIMING: 49838500 CPU: 108160, 0.0096722/step Wall: 108160, 0.0096722/step, 0.433906 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49838500 1908.8935 10499.4731 6908.4451 75.9953 -81755.9458 867.9757 0.0000 0.0000 24363.4064 -37131.7567 309.6133 -61495.1631 -36951.2371 308.8869 406.8663 426.1785 350619.9081 -22.9015 -22.4368 PRESSURE: 49839000 5.05038 -27.0874 123.629 -27.0874 40.1469 239.047 123.629 239.047 141.892 GPRESSURE: 49839000 87.8365 28.166 115.816 -61.3066 36.1679 213.973 168.235 104.08 187.349 PRESSAVG: 49839000 -15.4709 -6.49617 21.4589 -6.49617 65.744 -57.4716 21.4589 -57.4716 16.7724 GPRESSAVG: 49839000 -17.0452 -7.23494 21.9731 -8.09839 67.1677 -58.9219 20.8825 -57.5983 17.4543 TIMING: 49839000 CPU: 108165, 0.00969452/step Wall: 108165, 0.00969452/step, 0.433561 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49839000 1882.0480 10481.9466 6939.6952 79.2705 -81164.7478 617.4976 0.0000 0.0000 24330.9724 -36833.3175 309.2012 -61164.2899 -36656.6367 310.8941 62.3630 103.7844 350477.0322 22.3485 22.5256 LDB: ============= START OF LOAD BALANCING ============== 108170 LDB: ============== END OF LOAD BALANCING =============== 108170 LDB: =============== DONE WITH MIGRATION ================ 108170 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108170 LDB: Largest compute 2522 load 0.045046 is 13.6% of average load 0.330178 LDB: Average compute 0.012465 is 3.8% of average load 0.330178 LDB: TIME 108170 LOAD: AVG 0.330178 MAX 0.356919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108170 LOAD: AVG 0.330178 MAX 0.356919 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108170 LOAD: AVG 0.330178 MAX 0.34817 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108170 LDB: =============== DONE WITH MIGRATION ================ 108170 Info: useSync: 1 useProxySync: 0 PRESSURE: 49839500 74.9912 -229.216 178.522 -229.216 37.0562 -2.01741 178.522 -2.01741 -264.746 GPRESSURE: 49839500 266.929 -178.869 170.246 -231.799 -49.5858 90.6084 143.162 56.6731 -289.264 PRESSAVG: 49839500 58.3506 -0.21981 43.7898 -0.21981 -2.52515 -96.4281 43.7898 -96.4281 20.7145 GPRESSAVG: 49839500 59.1731 0.518243 43.6205 0.757989 -3.03719 -96.6133 42.3427 -96.2234 20.6102 TIMING: 49839500 CPU: 108169, 0.00969612/step Wall: 108169, 0.00969612/step, 0.432285 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49839500 1863.6027 10426.5979 6856.3692 95.1770 -81707.2044 848.8946 0.0000 0.0000 24310.7146 -37305.8483 308.9437 -61616.5630 -37127.5052 310.7169 -50.8995 -23.9736 351407.9224 25.5133 25.5820 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 -121.303 301.45 -241.238 301.45 -281.266 -248.158 -241.238 -248.158 322.114 GPRESSURE: 49840000 -74.4649 -115.131 -215.042 205.662 -316.945 -174.081 -101.078 -342.918 331.516 PRESSAVG: 49840000 -8.82816 3.09253 64.068 3.09253 17.7985 3.15147 64.068 3.15147 8.78135 GPRESSAVG: 49840000 -8.05047 2.1517 65.1971 2.87656 18.7621 2.61811 62.7539 3.27724 7.21531 TIMING: 49840000 CPU: 108174, 0.00978129/step Wall: 108174, 0.00978129/step, 0.434724 hours remaining, 3958.652344 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: 49840000 1928.8078 10515.7466 6834.9791 90.2142 -81620.2399 792.2584 0.0000 0.0000 24259.8817 -37198.3522 308.2977 -61458.2339 -37019.9836 309.4439 -26.8184 -19.9646 350219.9548 5.9172 5.9756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49840000 PRESSURE: 49840500 -332.196 -460.815 -111.693 -460.815 -256.864 133.915 -111.693 133.915 -707.669 GPRESSURE: 49840500 -204.776 -212.777 44.3507 -379.532 -422.025 1.57828 34.7467 25.5444 -568.194 PRESSAVG: 49840500 9.27661 0.156787 -16.9355 0.156787 -71.8789 54.7371 -16.9355 54.7371 -11.6459 GPRESSAVG: 49840500 9.74151 -0.162142 -18.8379 -2.83969 -71.0169 55.0055 -17.1377 54.5612 -12.631 TIMING: 49840500 CPU: 108179, 0.0097397/step Wall: 108179, 0.00973971/step, 0.431523 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49840500 1899.2761 10508.3839 6871.3229 86.6257 -81701.4996 803.2695 0.0000 0.0000 24390.5756 -37142.0459 309.9586 -61532.6215 -36964.5636 309.2116 -432.2430 -398.3319 350682.9064 -24.7494 -24.6355 LDB: ============= START OF LOAD BALANCING ============== 108185 LDB: ============== END OF LOAD BALANCING =============== 108185 LDB: =============== DONE WITH MIGRATION ================ 108185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108186 LDB: Largest compute 2547 load 0.044427 is 13.4% of average load 0.331043 LDB: Average compute 0.012475 is 3.8% of average load 0.331043 LDB: TIME 108186 LOAD: AVG 0.331043 MAX 0.355037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108186 LOAD: AVG 0.331043 MAX 0.355037 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108186 LOAD: AVG 0.331043 MAX 0.350588 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108186 LDB: =============== DONE WITH MIGRATION ================ 108186 Info: useSync: 1 useProxySync: 0 PRESSURE: 49841000 69.8431 15.5256 -264.382 15.5256 486.955 245.187 -264.382 245.187 130.399 GPRESSURE: 49841000 144.509 125.667 -264.091 38.3629 552.763 212.318 -76.684 222.712 75.9099 PRESSAVG: 49841000 33.2353 2.68813 2.80625 2.68813 -8.42809 2.64949 2.80625 2.64949 12.7222 GPRESSAVG: 49841000 33.2316 3.68783 4.7372 2.87613 -8.48087 2.31624 2.43607 5.93886 11.7677 TIMING: 49841000 CPU: 108184, 0.00974648/step Wall: 108184, 0.00974648/step, 0.430469 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49841000 1890.8528 10423.6733 6932.7326 81.5858 -81567.2148 740.2193 0.0000 0.0000 24288.6172 -37209.5339 308.6629 -61498.1511 -37028.4150 309.9528 229.0656 257.7273 350154.2423 12.5098 12.1728 PRESSURE: 49841500 -119.984 389.574 264.253 389.574 -298.593 10.6457 264.253 10.6457 308.206 GPRESSURE: 49841500 -243.732 416.979 353.775 277.122 -71.9896 104.328 399.933 -21.5102 271.006 PRESSAVG: 49841500 7.12303 78.9713 22.235 78.9713 -12.2014 -15.0388 22.235 -15.0388 41.4207 GPRESSAVG: 49841500 7.4748 78.6705 22.8076 78.0599 -11.257 -14.7992 24.7328 -13.052 39.8764 TIMING: 49841500 CPU: 108189, 0.00974704/step Wall: 108189, 0.00974703/step, 0.42914 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49841500 1822.8987 10575.5446 6902.3222 90.6613 -81639.9187 875.2642 0.0000 0.0000 24338.5201 -37034.7077 309.2971 -61373.2278 -36852.4723 309.7171 -36.7901 -14.9052 351772.4306 12.1141 12.0314 PRESSURE: 49842000 -376.672 -144.479 -99.8805 -144.479 -252.027 359.422 -99.8805 359.422 -184.585 GPRESSURE: 49842000 -450.072 -180.457 -70.2016 -259.247 -270.123 458.798 -119.716 391.149 -29.8207 PRESSAVG: 49842000 49.6113 43.9514 -12.4308 43.9514 -74.9046 51.3633 -12.4308 51.3633 8.39564 GPRESSAVG: 49842000 50.1313 43.792 -11.258 45.4218 -75.7765 49.9383 -13.1574 51.4978 9.68602 TIMING: 49842000 CPU: 108194, 0.00966136/step Wall: 108194, 0.00966136/step, 0.424027 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49842000 1967.7119 10561.4653 6815.2037 96.4347 -81404.3290 653.9310 0.0000 0.0000 24489.3636 -36820.2188 311.2140 -61309.5824 -36651.8168 310.1653 -271.0946 -250.0051 351423.5686 -5.6325 -5.3197 PRESSURE: 49842500 -337.85 26.0481 -501.914 26.0481 -250.34 -480.096 -501.914 -480.096 447.287 GPRESSURE: 49842500 -265.11 -4.6066 -378.836 -9.35356 -287.259 -397.765 -200.016 -317.267 501.386 PRESSAVG: 49842500 25.0797 50.9139 -24.2773 50.9139 43.5556 13.5158 -24.2773 13.5158 -2.69308 GPRESSAVG: 49842500 26.3332 48.6197 -25.742 49.8206 44.0711 14.2805 -22.8941 13.8248 -3.13667 TIMING: 49842500 CPU: 108199, 0.00968932/step Wall: 108199, 0.00968932/step, 0.423908 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49842500 1907.7208 10529.0065 6857.9555 80.5332 -81621.5753 769.7784 0.0000 0.0000 24533.8433 -36942.7375 311.7793 -61476.5808 -36765.9961 310.6182 -46.9676 -16.9942 351032.6739 21.9808 22.4225 LDB: ============= START OF LOAD BALANCING ============== 108201 LDB: ============== END OF LOAD BALANCING =============== 108201 LDB: =============== DONE WITH MIGRATION ================ 108201 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108201 LDB: Largest compute 100 load 0.044304 is 13.4% of average load 0.330362 LDB: Average compute 0.012417 is 3.8% of average load 0.330362 LDB: TIME 108201 LOAD: AVG 0.330362 MAX 0.358852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108201 LOAD: AVG 0.330362 MAX 0.358852 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108201 LOAD: AVG 0.330362 MAX 0.3497 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108201 LDB: =============== DONE WITH MIGRATION ================ 108201 Info: useSync: 1 useProxySync: 0 PRESSURE: 49843000 317.801 -121.124 -97.5551 -121.124 -219.694 276.001 -97.5551 276.001 -197.659 GPRESSURE: 49843000 352.321 179.392 101.168 -43.7086 -293.427 205.445 15.2527 354.047 -194.748 PRESSAVG: 49843000 -51.611 55.3302 41.2458 55.3302 48.6488 3.65315 41.2458 3.65315 13.4359 GPRESSAVG: 49843000 -51.5252 55.9154 42.7231 54.8748 48.2966 5.83972 40.6938 4.01759 15.1655 TIMING: 49843000 CPU: 108203, 0.00972844/step Wall: 108203, 0.00972844/step, 0.424268 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49843000 1927.7707 10434.2173 6912.9139 95.8976 -81615.0761 859.4651 0.0000 0.0000 24539.2119 -36845.5996 311.8475 -61384.8115 -36676.3473 310.0120 -33.1840 -45.2847 350516.9637 3.4912 3.9789 PRESSURE: 49843500 -164.429 2.47979 -144.088 2.47979 -542.304 279.502 -144.088 279.502 -312.171 GPRESSURE: 49843500 -127.669 -91.8693 -223.677 104.345 -556.761 339.258 -9.31994 406.8 -316.224 PRESSAVG: 49843500 18.8281 81.5558 4.78041 81.5558 0.181957 38.0788 4.78041 38.0788 -25.5668 GPRESSAVG: 49843500 18.8171 82.2981 2.58447 81.2004 -1.06129 34.2453 6.43499 37.7992 -25.6708 TIMING: 49843500 CPU: 108208, 0.00954562/step Wall: 108208, 0.00954562/step, 0.414969 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49843500 1907.4050 10337.0241 6858.2032 92.8636 -81698.2053 813.8816 0.0000 0.0000 24619.0812 -37069.7465 312.8625 -61688.8277 -36892.5803 310.6274 -339.6346 -333.5511 351359.4258 -2.1856 -2.6383 PRESSURE: 49844000 -5.99492 -177.652 -106.458 -177.652 -807.087 -349.724 -106.458 -349.724 19.5854 GPRESSURE: 49844000 -160.399 18.5518 -164.088 -102.694 -716.548 -328.694 -217.183 -427.665 109.111 PRESSAVG: 49844000 73.7238 47.6014 30.9096 47.6014 -57.6743 24.1301 30.9096 24.1301 17.7125 GPRESSAVG: 49844000 73.8031 47.4846 31.2369 46.7736 -57.3626 25.4115 27.9075 22.1128 19.0961 TIMING: 49844000 CPU: 108213, 0.00966045/step Wall: 108213, 0.00966045/step, 0.418619 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49844000 1911.0283 10490.5739 6851.0775 85.4163 -81635.8350 787.8024 0.0000 0.0000 24092.6260 -37417.3106 306.1722 -61509.9367 -37239.5820 310.0943 -264.4988 -255.9454 350018.9491 11.2540 11.8455 LDB: ============= START OF LOAD BALANCING ============== 108216 LDB: ============== END OF LOAD BALANCING =============== 108216 LDB: =============== DONE WITH MIGRATION ================ 108216 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108217 LDB: Largest compute 100 load 0.045824 is 13.8% of average load 0.332120 LDB: Average compute 0.012466 is 3.8% of average load 0.332120 LDB: TIME 108217 LOAD: AVG 0.33212 MAX 0.374876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108217 LOAD: AVG 0.33212 MAX 0.374876 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108217 LOAD: AVG 0.33212 MAX 0.351826 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108217 LDB: =============== DONE WITH MIGRATION ================ 108217 Info: useSync: 1 useProxySync: 0 PRESSURE: 49844500 291.254 -150.337 -17.7284 -150.337 452.138 268.076 -17.7284 268.076 251.232 GPRESSURE: 49844500 355.944 -218.598 -124.063 -183.862 530.32 221.414 -73.5807 80.2555 162.384 PRESSAVG: 49844500 23.8629 23.1623 -10.9436 23.1623 -75.0756 -49.2725 -10.9436 -49.2725 9.01447 GPRESSAVG: 49844500 25.0929 25.3007 -9.43612 23.0849 -74.669 -49.2857 -10.6759 -48.1086 8.10736 TIMING: 49844500 CPU: 108218, 0.00977983/step Wall: 108218, 0.00977983/step, 0.422434 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49844500 1929.8865 10569.6981 6928.0051 86.8223 -81661.8053 688.3457 0.0000 0.0000 24459.4069 -36999.6406 310.8333 -61459.0475 -36823.9972 310.1675 331.5414 349.5493 351002.9787 -14.0661 -13.8229 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 332.399 147.556 108.459 147.556 -258.904 -221.019 108.459 -221.019 -38.8277 GPRESSURE: 49845000 238.093 6.73372 71.8286 240.907 -325.068 -309.505 39.4015 -330.237 119.257 PRESSAVG: 49845000 69.3211 -30.886 -34.4731 -30.886 -74.7295 -20.8239 -34.4731 -20.8239 0.0892884 GPRESSAVG: 49845000 68.8111 -29.8891 -33.5463 -29.2006 -75.0948 -20.6295 -35.2306 -20.4437 1.66881 TIMING: 49845000 CPU: 108223, 0.00971866/step Wall: 108223, 0.00971866/step, 0.418442 hours remaining, 3958.652344 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: 49845000 1915.0600 10379.0672 6861.4131 102.6790 -81631.3182 584.0013 0.0000 0.0000 24308.9079 -37480.1898 308.9208 -61789.0977 -37307.0642 309.5392 11.5558 10.7604 348057.4097 -1.7730 -1.5383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49845000 PRESSURE: 49845500 -14.9154 100.156 -40.0857 100.156 305.443 -147.61 -40.0857 -147.61 91.7196 GPRESSURE: 49845500 308.633 -37.7924 45.4624 139.437 227.111 -175.562 -169.69 -96.2147 -19.8983 PRESSAVG: 49845500 7.07542 -2.62642 -76.3239 -2.62642 -14.7327 41.5415 -76.3239 41.5415 21.0033 GPRESSAVG: 49845500 6.23927 -2.64579 -76.2598 -1.24869 -13.625 41.4371 -74.3527 41.2833 22.0835 TIMING: 49845500 CPU: 108228, 0.00978088/step Wall: 108228, 0.00978088/step, 0.419763 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49845500 1879.5729 10375.7715 6836.9087 80.3278 -81599.4623 676.9652 0.0000 0.0000 24388.6741 -37361.2420 309.9344 -61749.9161 -37179.6521 308.7924 127.4158 171.9486 349763.0968 4.4487 4.8993 LDB: ============= START OF LOAD BALANCING ============== 108232 LDB: ============== END OF LOAD BALANCING =============== 108232 LDB: =============== DONE WITH MIGRATION ================ 108232 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108232 LDB: Largest compute 100 load 0.048656 is 14.8% of average load 0.329146 LDB: Average compute 0.012431 is 3.8% of average load 0.329146 LDB: TIME 108232 LOAD: AVG 0.329146 MAX 0.350194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108232 LOAD: AVG 0.329146 MAX 0.350194 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108232 LOAD: AVG 0.329146 MAX 0.348372 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108232 LDB: =============== DONE WITH MIGRATION ================ 108232 Info: useSync: 1 useProxySync: 0 PRESSURE: 49846000 -204.887 206.823 30.3983 206.823 -341.927 -196.316 30.3983 -196.316 -470.54 GPRESSURE: 49846000 -162.707 37.8976 34.0468 185.998 -392.297 -105.609 -51.3978 -33.121 -408.77 PRESSAVG: 49846000 56.8248 41.4353 -25.6594 41.4353 -75.7581 -33.0132 -25.6594 -33.0132 -13.0013 GPRESSAVG: 49846000 56.4191 41.213 -28.0606 41.8778 -74.4764 -32.5007 -27.5297 -32.8468 -13.4829 TIMING: 49846000 CPU: 108233, 0.00976337/step Wall: 108233, 0.00976337/step, 0.417655 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49846000 1981.5691 10420.4890 6777.6926 91.4675 -81583.0661 653.9506 0.0000 0.0000 24256.5773 -37401.3200 308.2557 -61657.8973 -37225.8138 309.3699 -339.1178 -321.2578 350793.2823 -10.6448 -10.5134 PRESSURE: 49846500 189.62 125.262 -22.4844 125.262 -13.2109 164.046 -22.4844 164.046 121.87 GPRESSURE: 49846500 273.316 112.32 4.92626 139.384 20.2522 218.938 128.445 276.252 118.102 PRESSAVG: 49846500 14.6071 -8.43931 -29.8439 -8.43931 -55.828 17.3051 -29.8439 17.3051 4.30869 GPRESSAVG: 49846500 13.0556 -9.0343 -30.5584 -9.3954 -54.7478 15.9326 -29.9144 15.7578 3.66181 TIMING: 49846500 CPU: 108237, 0.00968699/step Wall: 108237, 0.00968699/step, 0.413043 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49846500 1945.7920 10421.6269 6860.6289 93.5362 -81735.6814 839.7510 0.0000 0.0000 24274.1313 -37300.2151 308.4788 -61574.3463 -37118.2779 309.6555 99.4262 137.2232 349823.3872 -12.3041 -12.6768 PRESSURE: 49847000 154.719 13.2347 152.1 13.2347 256.424 -74.7876 152.1 -74.7876 535.637 GPRESSURE: 49847000 167.164 86.1458 -33.4674 -198.477 314.13 -226.382 174.251 -4.60844 477.949 PRESSAVG: 49847000 64.1154 19.6354 13.481 19.6354 -22.961 0.401337 13.481 0.401337 -11.8517 GPRESSAVG: 49847000 62.9003 19.0165 12.8048 22.3216 -23.3854 2.25809 14.7834 0.964518 -12.0085 TIMING: 49847000 CPU: 108242, 0.00981099/step Wall: 108242, 0.00981099/step, 0.416967 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49847000 1881.0593 10541.5322 6899.8522 82.7175 -81886.9787 858.3520 0.0000 0.0000 24333.8640 -37289.6016 309.2379 -61623.4656 -37109.7799 309.5267 315.5934 319.7473 349549.6899 9.7676 9.1688 LDB: ============= START OF LOAD BALANCING ============== 108247 LDB: ============== END OF LOAD BALANCING =============== 108247 LDB: =============== DONE WITH MIGRATION ================ 108247 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108248 LDB: Largest compute 100 load 0.044623 is 13.5% of average load 0.330283 LDB: Average compute 0.012453 is 3.8% of average load 0.330283 LDB: TIME 108248 LOAD: AVG 0.330283 MAX 0.359493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108248 LOAD: AVG 0.330283 MAX 0.359493 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108248 LOAD: AVG 0.330283 MAX 0.349574 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108248 LDB: =============== DONE WITH MIGRATION ================ 108248 Info: useSync: 1 useProxySync: 0 PRESSURE: 49847500 393.164 323.409 -0.46278 323.409 -157.953 -257.871 -0.46278 -257.871 -29.697 GPRESSURE: 49847500 404.696 177.763 52.6658 191.432 -148.978 -143.93 -16.124 -227.566 13.4175 PRESSAVG: 49847500 -70.0638 10.8569 -22.2491 10.8569 2.69348 -39.0462 -22.2491 -39.0462 -7.77262 GPRESSAVG: 49847500 -70.2992 9.8477 -20.3544 11.5889 3.1275 -39.7459 -24.2489 -41.2013 -8.77378 TIMING: 49847500 CPU: 108247, 0.00967833/step Wall: 108247, 0.00967832/step, 0.409985 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49847500 1970.3777 10319.4916 6870.4449 88.8486 -81652.9923 582.6948 0.0000 0.0000 24677.3893 -37143.7454 313.6035 -61821.1347 -36954.3678 309.7043 68.5045 89.7120 350786.6715 -25.0477 -25.3152 PRESSURE: 49848000 15.906 118.017 184.159 118.017 -454.868 -125.751 184.159 -125.751 -286.523 GPRESSURE: 49848000 40.8724 41.4143 172.608 -54.5014 -384.97 -4.69038 173.227 4.73042 -258.402 PRESSAVG: 49848000 -31.4418 -50.1509 18.9867 -50.1509 25.3977 -30.2266 18.9867 -30.2266 -8.68111 GPRESSAVG: 49848000 -31.7019 -51.9013 18.7062 -49.7211 25.1223 -28.3896 16.6945 -31.1784 -9.34343 TIMING: 49848000 CPU: 108252, 0.00970691/step Wall: 108252, 0.00970691/step, 0.409847 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49848000 1920.8676 10486.4167 6884.3727 92.7017 -81421.8412 483.7473 0.0000 0.0000 24443.4236 -37110.3116 310.6302 -61553.7352 -36926.6706 311.0027 -241.8284 -200.8333 349884.7138 -4.9084 -5.3077 PRESSURE: 49848500 204.433 -6.50881 -1.00642 -6.50881 -364.92 83.5552 -1.00642 83.5552 -411.501 GPRESSURE: 49848500 192.185 -52.6528 73.2734 49.9485 -302.28 203.852 -167.365 -4.90033 -403.79 PRESSAVG: 49848500 18.9561 -51.1515 -13.9108 -51.1515 -22.7128 -27.1091 -13.9108 -27.1091 -22.0906 GPRESSAVG: 49848500 17.8687 -48.9982 -14.41 -49.7432 -21.4543 -25.9389 -13.4714 -24.6643 -21.8957 TIMING: 49848500 CPU: 108257, 0.00966762/step Wall: 108257, 0.00966762/step, 0.406846 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49848500 1931.0814 10534.8343 6870.2463 88.6894 -81785.8848 679.6542 0.0000 0.0000 24407.1234 -37274.2558 310.1689 -61681.3791 -37098.1979 310.8038 -190.6627 -171.2951 349649.3255 -8.6158 -8.4938 LDB: ============= START OF LOAD BALANCING ============== 108263 LDB: ============== END OF LOAD BALANCING =============== 108263 LDB: =============== DONE WITH MIGRATION ================ 108263 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108263 LDB: Largest compute 100 load 0.045620 is 13.7% of average load 0.332017 LDB: Average compute 0.012528 is 3.8% of average load 0.332017 LDB: TIME 108263 LOAD: AVG 0.332017 MAX 0.353653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108263 LOAD: AVG 0.332017 MAX 0.353653 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108263 LOAD: AVG 0.332017 MAX 0.351716 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108263 LDB: =============== DONE WITH MIGRATION ================ 108263 Info: useSync: 1 useProxySync: 0 PRESSURE: 49849000 -56.8369 138.367 476.014 138.367 -89.8768 105.58 476.014 105.58 -509.651 GPRESSURE: 49849000 -92.8719 219.959 432.001 89.4121 -123.804 128.969 367.915 159.164 -406.05 PRESSAVG: 49849000 13.1697 -17.4978 -10.8893 -17.4978 -14.9049 27.2861 -10.8893 27.2861 4.94662 GPRESSAVG: 49849000 15.0632 -19.5668 -11.3024 -17.8601 -13.5109 26.0671 -12.6179 26.247 5.51292 TIMING: 49849000 CPU: 108262, 0.0097318/step Wall: 108262, 0.0097318/step, 0.408195 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49849000 1866.4053 10564.1033 6898.4128 82.8539 -81812.9722 486.3446 0.0000 0.0000 24333.2024 -37581.6499 309.2295 -61914.8523 -37405.9299 309.4729 -218.7883 -207.5755 349621.3461 1.0705 2.3551 PRESSURE: 49849500 227.233 204.127 -250.444 204.127 -516.852 -169.376 -250.444 -169.376 -234.452 GPRESSURE: 49849500 246.111 298.941 -340.35 147.252 -570.685 -355.067 -84.0995 41.6988 -140.114 PRESSAVG: 49849500 -1.19787 62.1899 2.65216 62.1899 7.43975 3.28094 2.65216 3.28094 16.5527 GPRESSAVG: 49849500 -1.30042 59.8593 3.48748 61.8157 7.12601 3.02206 4.92762 4.75502 16.2884 TIMING: 49849500 CPU: 108267, 0.00970825/step Wall: 108267, 0.00970825/step, 0.405859 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49849500 1914.7561 10385.1734 6865.4573 80.7293 -81716.0980 745.1147 0.0000 0.0000 24169.0668 -37555.8004 307.1436 -61724.8672 -37376.4866 307.7334 -174.6903 -154.8959 349571.1930 7.5982 7.3713 WRITING COORDINATES TO DCD FILE AT STEP 49850000 WRITING COORDINATES TO RESTART FILE AT STEP 49850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49850000 -17.7841 284.228 -179.407 284.228 543.048 -126.054 -179.407 -126.054 125.817 GPRESSURE: 49850000 -13.5763 174.683 -111.121 350.628 488.259 -116.293 -48.4165 -201.971 216.105 PRESSAVG: 49850000 -55.5786 -1.80079 2.26931 -1.80079 64.0181 -17.4805 2.26931 -17.4805 13.4242 GPRESSAVG: 49850000 -54.006 -0.491105 1.84689 -2.05685 62.4108 -19.237 3.10945 -18.6337 13.4431 TIMING: 49850000 CPU: 108271, 0.00980735/step Wall: 108271, 0.00980735/step, 0.408639 hours remaining, 3958.652344 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: 49850000 1948.1142 10466.8173 6924.9950 90.3498 -81624.9465 593.5638 0.0000 0.0000 24372.6317 -37228.4748 309.7306 -61601.1065 -37046.7785 309.2449 217.0272 230.2625 349415.1234 7.2879 7.2826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49850000 PRESSURE: 49850500 701.424 -187.77 63.5766 -187.77 201.728 -107.474 63.5766 -107.474 174.256 GPRESSURE: 49850500 568.533 -74.6377 70.6876 -128.178 204.803 -89.382 74.3981 -19.9138 223.499 PRESSAVG: 49850500 4.30199 5.23161 -67.1448 5.23161 -15.1726 -19.994 -67.1448 -19.994 17.4385 GPRESSAVG: 49850500 2.76693 4.95582 -67.6987 4.58523 -11.7705 -19.7893 -67.2118 -19.2324 17.1378 TIMING: 49850500 CPU: 108276, 0.00973372/step Wall: 108276, 0.00973372/step, 0.40422 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49850500 1956.6406 10490.9841 6902.3072 85.5586 -81676.8918 936.7956 0.0000 0.0000 24390.4414 -36914.1643 309.9569 -61304.6057 -36742.2035 310.1551 359.1358 332.2785 350112.2803 2.1893 2.7114 LDB: ============= START OF LOAD BALANCING ============== 108278 LDB: ============== END OF LOAD BALANCING =============== 108279 LDB: =============== DONE WITH MIGRATION ================ 108279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108279 LDB: Largest compute 2547 load 0.044202 is 13.4% of average load 0.328947 LDB: Average compute 0.012436 is 3.8% of average load 0.328947 LDB: TIME 108279 LOAD: AVG 0.328947 MAX 0.350326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108279 LOAD: AVG 0.328947 MAX 0.350326 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108279 LOAD: AVG 0.328947 MAX 0.346991 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108279 LDB: =============== DONE WITH MIGRATION ================ 108279 Info: useSync: 1 useProxySync: 0 PRESSURE: 49851000 265.42 -281.025 155.496 -281.025 -400.432 16.0365 155.496 16.0365 412.454 GPRESSURE: 49851000 338.069 -160.444 99.7149 -260.718 -397.3 116.659 412.48 -167.78 336.499 PRESSAVG: 49851000 6.89469 -33.273 -15.8386 -33.273 -53.9747 -32.0779 -15.8386 -32.0779 9.85974 GPRESSAVG: 49851000 8.55347 -33.7818 -15.8586 -32.1882 -53.7736 -32.1118 -16.5257 -31.5433 10.1191 TIMING: 49851000 CPU: 108281, 0.00961358/step Wall: 108281, 0.00961358/step, 0.397896 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49851000 1938.3891 10451.7002 6949.3948 92.5024 -81461.5665 669.3460 0.0000 0.0000 24549.3531 -36810.8809 311.9764 -61360.2340 -36636.6779 312.1603 92.4808 92.4227 351002.8860 -12.4068 -11.7004 PRESSURE: 49851500 -115.605 -71.2144 -178.723 -71.2144 88.7423 -257.184 -178.723 -257.184 607.312 GPRESSURE: 49851500 -120.696 260.488 -57.2938 -100.25 171.652 -67.9538 -162.978 -311.133 577.844 PRESSAVG: 49851500 17.5491 -29.2199 -1.55483 -29.2199 -7.34256 -17.154 -1.55483 -17.154 -16.2631 GPRESSAVG: 49851500 16.1156 -27.8574 0.462294 -27.0456 -8.80925 -17.8384 -0.567162 -17.8488 -15.0746 TIMING: 49851500 CPU: 108286, 0.00969709/step Wall: 108286, 0.00969709/step, 0.400005 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49851500 1877.1952 10541.0340 6833.8447 76.8301 -81443.5981 740.9301 0.0000 0.0000 24530.8937 -36842.8702 311.7418 -61373.7639 -36668.4541 311.7965 193.4831 209.6001 350792.7557 -2.0188 -2.5894 PRESSURE: 49852000 -231.099 -34.3601 148.789 -34.3601 -409.503 -181.256 148.789 -181.256 -44.5854 GPRESSURE: 49852000 -257.792 -128.434 82.2211 -10.3057 -394.135 46.3547 -54.147 -9.93206 6.38129 PRESSAVG: 49852000 23.9947 -46.0995 42.9486 -46.0995 -40.5125 -18.6804 42.9486 -18.6804 29.8043 GPRESSAVG: 49852000 24.3529 -44.9531 43.4224 -45.5813 -39.8376 -18.4871 43.0503 -16.6965 30.6714 TIMING: 49852000 CPU: 108291, 0.00967133/step Wall: 108291, 0.00967133/step, 0.397599 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49852000 1884.1112 10397.7034 6910.7219 85.6875 -81043.5495 407.7095 0.0000 0.0000 24555.3720 -36802.2441 312.0529 -61357.6160 -36627.2552 311.3299 -228.3960 -215.1818 352180.8466 4.4288 5.0622 LDB: ============= START OF LOAD BALANCING ============== 108294 LDB: ============== END OF LOAD BALANCING =============== 108294 LDB: =============== DONE WITH MIGRATION ================ 108294 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108294 LDB: Largest compute 2514 load 0.046739 is 14.2% of average load 0.328525 LDB: Average compute 0.012419 is 3.8% of average load 0.328525 LDB: TIME 108294 LOAD: AVG 0.328525 MAX 0.35641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108294 LOAD: AVG 0.328525 MAX 0.35641 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108294 LOAD: AVG 0.328525 MAX 0.347337 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108294 LDB: =============== DONE WITH MIGRATION ================ 108294 Info: useSync: 1 useProxySync: 0 PRESSURE: 49852500 -317.085 -161.142 325.032 -161.142 38.0158 48.8304 325.032 48.8304 425.61 GPRESSURE: 49852500 -254.686 -90.3644 211.005 -246.619 12.3051 184.07 402.573 -125.381 455.971 PRESSAVG: 49852500 -47.1592 48.9 -43.0211 48.9 27.9314 -87.3457 -43.0211 -87.3457 15.0581 GPRESSAVG: 49852500 -48.9297 49.2422 -43.268 49.2537 27.9436 -87.3027 -41.1777 -87.8573 16.0274 TIMING: 49852500 CPU: 108296, 0.00970269/step Wall: 108296, 0.00970269/step, 0.397541 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49852500 1892.6782 10410.2138 6881.3423 88.8134 -81314.6126 685.9675 0.0000 0.0000 24558.0155 -36797.5819 312.0865 -61355.5975 -36615.6630 311.1896 48.8470 71.1968 349219.1900 -1.3899 -1.6529 PRESSURE: 49853000 4.41979 73.1796 11.0367 73.1796 -118.66 286.739 11.0367 286.739 -640.333 GPRESSURE: 49853000 98.3084 -134.36 -41.7522 108.757 -227.192 227.546 38.3858 248.074 -641.156 PRESSAVG: 49853000 -28.965 58.1736 4.50135 58.1736 -2.63839 -36.2742 4.50135 -36.2742 10.8799 GPRESSAVG: 49853000 -26.1857 58.3163 6.94774 57.4701 -1.774 -34.8623 4.91413 -37.3151 9.82916 TIMING: 49853000 CPU: 108300, 0.00969509/step Wall: 108300, 0.00969508/step, 0.395883 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49853000 1916.4010 10435.5280 6909.9262 92.1780 -81237.6622 292.8267 0.0000 0.0000 24597.5326 -36993.2696 312.5886 -61590.8022 -36808.9698 311.2285 -251.5242 -256.6798 348640.0102 -6.9078 -6.0435 PRESSURE: 49853500 -602.365 -132.575 -191.168 -132.575 -806.482 7.88494 -191.168 7.88494 -395.51 GPRESSURE: 49853500 -400.366 -151.961 -194.317 -59.4002 -807.272 -20.5202 -15.411 238.584 -516.916 PRESSAVG: 49853500 49.6995 19.7058 8.18705 19.7058 -18.9853 -4.66023 8.18705 -4.66023 -4.33457 GPRESSAVG: 49853500 50.8122 19.9373 6.20354 19.6467 -19.4181 -4.97035 9.26057 -4.53438 -4.57086 TIMING: 49853500 CPU: 108305, 0.00978122/step Wall: 108305, 0.00978122/step, 0.398041 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49853500 1897.1563 10572.6201 6891.3618 88.8886 -80917.7812 160.2646 0.0000 0.0000 24552.9369 -36754.5530 312.0219 -61307.4900 -36575.6983 310.8813 -601.4523 -574.8513 350647.7601 8.7932 8.9411 LDB: ============= START OF LOAD BALANCING ============== 108310 LDB: ============== END OF LOAD BALANCING =============== 108310 LDB: =============== DONE WITH MIGRATION ================ 108310 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108310 LDB: Largest compute 2514 load 0.044496 is 13.5% of average load 0.330117 LDB: Average compute 0.012447 is 3.8% of average load 0.330117 LDB: TIME 108310 LOAD: AVG 0.330117 MAX 0.351706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108310 LOAD: AVG 0.330117 MAX 0.351706 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108310 LOAD: AVG 0.330117 MAX 0.349601 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108310 LDB: =============== DONE WITH MIGRATION ================ 108310 Info: useSync: 1 useProxySync: 0 PRESSURE: 49854000 4.54227 -123.913 -225.677 -123.913 109.549 -226.231 -225.677 -226.231 161.003 GPRESSURE: 49854000 -44.2039 -193.632 -233.428 51.508 235.857 -401.29 -22.246 -425.538 98.5421 PRESSAVG: 49854000 -1.53773 48.6563 28.7521 48.6563 3.02998 27.2205 28.7521 27.2205 4.33479 GPRESSAVG: 49854000 -3.9733 47.8885 30.3646 49.0888 2.4369 28.599 28.2081 26.3696 5.38791 TIMING: 49854000 CPU: 108310, 0.00967059/step Wall: 108310, 0.00967058/step, 0.392196 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49854000 1904.8359 10388.0915 6887.3090 78.6110 -81337.8831 603.0617 0.0000 0.0000 24398.0628 -37077.9112 310.0538 -61475.9740 -36905.4928 310.3139 91.6980 96.7316 350477.5283 1.9423 1.2838 PRESSURE: 49854500 -137.508 -216.539 -125.51 -216.539 348.803 357.124 -125.51 357.124 -39.7428 GPRESSURE: 49854500 -116.15 -214.622 -34.3581 -4.33684 322.512 111.784 -71.6844 531.887 16.2143 PRESSAVG: 49854500 8.52369 64.7559 22.7057 64.7559 -12.2315 24.8383 22.7057 24.8383 -8.9033 GPRESSAVG: 49854500 8.76891 65.3094 24.3948 68.3556 -13.5764 23.7209 22.9267 25.1953 -7.70431 TIMING: 49854500 CPU: 108315, 0.00974907/step Wall: 108315, 0.00974907/step, 0.394025 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49854500 1845.8750 10489.5484 6895.2555 93.6740 -81331.1516 477.3361 0.0000 0.0000 24455.5775 -37073.8851 310.7847 -61529.4626 -36892.5479 310.8585 57.1840 74.1921 348826.6522 -4.2037 -4.1706 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 478.092 -114.32 117.723 -114.32 -4.9825 -536.367 117.723 -536.367 186.652 GPRESSURE: 49855000 545.265 -143.781 244.241 -267.093 44.7036 -442.425 21.6183 -454.45 154.914 PRESSAVG: 49855000 -8.36286 27.9727 -25.7447 27.9727 -19.8211 -20.9073 -25.7447 -20.9073 6.37087 GPRESSAVG: 49855000 -7.53244 25.1798 -26.1778 26.132 -20.1773 -21.218 -26.8261 -21.7926 7.71552 TIMING: 49855000 CPU: 108320, 0.00980333/step Wall: 108320, 0.00980333/step, 0.394857 hours remaining, 3958.652344 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: 49855000 1923.2084 10444.8918 6868.6840 90.7844 -81271.1467 479.8104 0.0000 0.0000 24544.9473 -36918.8204 311.9204 -61463.7676 -36745.7297 311.1698 219.9205 248.2939 349148.0518 -7.2710 -6.6647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49855000 LDB: ============= START OF LOAD BALANCING ============== 108325 LDB: ============== END OF LOAD BALANCING =============== 108325 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108325 LDB: ============= START OF LOAD BALANCING ============== 108325 LDB: Largest compute 100 load 0.044362 is 13.4% of average load 0.331828 LDB: Average compute 0.012501 is 3.8% of average load 0.331828 LDB: TIME 108326 LOAD: AVG 0.331828 MAX 0.353245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108326 LOAD: AVG 0.331828 MAX 0.353245 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108326 LOAD: AVG 0.331828 MAX 0.349782 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108326 LDB: =============== DONE WITH MIGRATION ================ 108326 Info: useSync: 1 useProxySync: 0 PRESSURE: 49855500 61.3045 -181.152 -189.661 -181.152 -55.7742 97.5254 -189.661 97.5254 -83.3147 GPRESSURE: 49855500 -70.1695 -228.51 -188.084 -212.065 -26.1426 3.07465 -289.026 110.102 71.0954 PRESSAVG: 49855500 -11.7542 62.1835 50.4679 62.1835 10.6596 51.7666 50.4679 51.7666 13.4915 GPRESSAVG: 49855500 -14.3061 60.4852 50.372 63.2729 11.3583 53.4754 50.6409 50.9279 13.6146 TIMING: 49855500 CPU: 108325, 0.00975104/step Wall: 108325, 0.00975105/step, 0.391396 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49855500 1918.9745 10468.6988 6879.6792 86.1387 -81231.2293 516.9306 0.0000 0.0000 24445.2749 -36915.5325 310.6537 -61360.8074 -36740.8369 311.2909 -25.9282 -8.4056 349305.5722 4.1323 3.5556 PRESSURE: 49856000 620.487 174.92 -23.9593 174.92 388.597 78.2751 -23.9593 78.2751 291.251 GPRESSURE: 49856000 614.144 205.624 -9.59822 110.65 506.547 210.198 -11.6147 -114.935 208.562 PRESSAVG: 49856000 -4.31973 -43.1791 -29.2657 -43.1791 2.24917 -92.8845 -29.2657 -92.8845 10.4908 GPRESSAVG: 49856000 -3.55848 -42.5782 -29.5838 -43.7597 2.39274 -93.4048 -31.3444 -93.2217 10.9762 TIMING: 49856000 CPU: 108330, 0.00969756/step Wall: 108330, 0.00969756/step, 0.387902 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49856000 1923.5972 10498.3678 6894.8999 102.2822 -81529.2166 619.1492 0.0000 0.0000 24398.9953 -37091.9251 310.0656 -61490.9204 -36908.0124 310.6310 433.4450 443.0845 349459.9193 2.8067 3.2701 PRESSURE: 49856500 -31.7808 48.2626 30.8926 48.2626 -167.796 129.802 30.8926 129.802 790.283 GPRESSURE: 49856500 -44.883 -17.9865 -73.6233 -2.6313 -176.044 70.9546 -160.759 28.9807 822.154 PRESSAVG: 49856500 -6.85455 43.3255 -30.6786 43.3255 -35.3591 40.9135 -30.6786 40.9135 -21.4229 GPRESSAVG: 49856500 -7.21614 45.0238 -31.132 43.7212 -34.9517 41.4884 -30.7397 40.3025 -21.8435 TIMING: 49856500 CPU: 108335, 0.0097316/step Wall: 108335, 0.0097316/step, 0.387912 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49856500 1866.6369 10516.6618 6902.7694 88.3183 -81627.6812 757.0441 0.0000 0.0000 24485.0081 -37011.2427 311.1587 -61496.2508 -36833.5814 311.1066 196.9022 200.4091 350135.1165 -21.2122 -21.3371 LDB: ============= START OF LOAD BALANCING ============== 108341 LDB: ============== END OF LOAD BALANCING =============== 108341 LDB: =============== DONE WITH MIGRATION ================ 108341 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108341 LDB: Largest compute 2514 load 0.045199 is 13.7% of average load 0.329058 LDB: Average compute 0.012447 is 3.8% of average load 0.329058 LDB: TIME 108341 LOAD: AVG 0.329058 MAX 0.353404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108341 LOAD: AVG 0.329058 MAX 0.353404 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108341 LOAD: AVG 0.329058 MAX 0.348523 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108341 LDB: =============== DONE WITH MIGRATION ================ 108341 Info: useSync: 1 useProxySync: 0 PRESSURE: 49857000 170.659 -24.3314 -53.0274 -24.3314 472.683 467.238 -53.0274 467.238 -489.606 GPRESSURE: 49857000 229.636 -86.7599 -136.382 -74.2305 405.462 455.736 -292.132 486.088 -447.801 PRESSAVG: 49857000 55.4654 20.2922 -24.8169 20.2922 -40.8336 26.3943 -24.8169 26.3943 5.105 GPRESSAVG: 49857000 52.9024 22.0184 -24.0717 19.9559 -41.4177 25.4661 -26.2419 28.8242 4.49184 TIMING: 49857000 CPU: 108340, 0.00985976/step Wall: 108340, 0.00985976/step, 0.391651 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49857000 1922.9520 10379.3516 6873.2649 84.3074 -81471.3800 662.7306 0.0000 0.0000 24688.3224 -36860.4512 313.7424 -61548.7736 -36681.3487 310.8951 51.2453 62.4322 350150.3103 6.5789 5.3255 PRESSURE: 49857500 36.0034 103.794 259.506 103.794 -526.571 103.157 259.506 103.157 33.7068 GPRESSURE: 49857500 -119.694 87.7941 224.499 -101.234 -323.99 128.339 467.3 41.6393 25.3681 PRESSAVG: 49857500 15.8543 31.6212 -13.8021 31.6212 30.9779 6.79168 -13.8021 6.79168 -4.3038 GPRESSAVG: 49857500 12.6495 30.8189 -14.2001 31.99 32.5505 7.61518 -11.3834 3.28035 -2.4356 TIMING: 49857500 CPU: 108344, 0.0097242/step Wall: 108344, 0.00972421/step, 0.384916 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49857500 1878.2264 10560.7255 6869.1063 100.1117 -81537.3243 554.1991 0.0000 0.0000 24504.8102 -37070.1452 311.4103 -61574.9553 -36898.1043 311.4270 -152.2870 -139.4385 349715.4333 14.1761 14.2548 PRESSURE: 49858000 640.784 -194.039 -85.4698 -194.039 -14.5661 255.821 -85.4698 255.821 399.614 GPRESSURE: 49858000 714.701 -166.886 -129.937 -320.051 -15.717 365.03 7.86821 89.7696 323.611 PRESSAVG: 49858000 12.1433 -23.0872 -7.74734 -23.0872 6.99526 40.845 -7.74734 40.845 -12.3091 GPRESSAVG: 49858000 13.9666 -24.9049 -8.01204 -22.1377 6.44276 41.164 -8.37287 41.0851 -12.3768 TIMING: 49858000 CPU: 108349, 0.00979497/step Wall: 108349, 0.00979497/step, 0.386357 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49858000 1893.0125 10494.1362 6875.9852 100.2906 -81595.5174 737.5324 0.0000 0.0000 24504.1572 -36990.4033 311.4020 -61494.5605 -36822.5775 310.5598 341.9438 340.8649 350164.2189 2.2765 2.6775 PRESSURE: 49858500 180.245 223.7 -308.809 223.7 516.07 -156.348 -308.809 -156.348 -595.293 GPRESSURE: 49858500 169.359 163.217 -413.995 158.772 499.954 -19.7152 -316.634 -234.504 -591.989 PRESSAVG: 49858500 46.8578 -64.2796 6.4795 -64.2796 -63.0205 9.56752 6.4795 9.56752 -10.7372 GPRESSAVG: 49858500 47.7601 -63.8029 6.61169 -63.8231 -62.2377 7.73884 4.81652 9.56157 -12.5392 TIMING: 49858500 CPU: 108354, 0.00970825/step Wall: 108354, 0.00970825/step, 0.381588 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49858500 1866.6783 10423.1344 6887.9158 99.0782 -81104.2611 517.4379 0.0000 0.0000 24301.8714 -37008.1450 308.8313 -61310.0165 -36830.0550 310.7747 33.6742 25.7749 350869.7746 -8.9666 -9.0056 LDB: ============= START OF LOAD BALANCING ============== 108356 LDB: ============== END OF LOAD BALANCING =============== 108356 LDB: =============== DONE WITH MIGRATION ================ 108356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108357 LDB: Largest compute 100 load 0.044281 is 13.4% of average load 0.330210 LDB: Average compute 0.012458 is 3.8% of average load 0.330210 LDB: TIME 108357 LOAD: AVG 0.33021 MAX 0.362848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108357 LOAD: AVG 0.33021 MAX 0.362848 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108357 LOAD: AVG 0.33021 MAX 0.349269 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108357 LDB: =============== DONE WITH MIGRATION ================ 108357 Info: useSync: 1 useProxySync: 0 PRESSURE: 49859000 -299.93 3.22611 -219.802 3.22611 -102.55 162.518 -219.802 162.518 -71.3191 GPRESSURE: 49859000 -344.217 63.6129 -238.402 -45.9059 28.1529 216.193 -74.141 -143.307 -36.5629 PRESSAVG: 49859000 26.0288 -51.6065 18.2756 -51.6065 -41.723 37.8408 18.2756 37.8408 5.32665 GPRESSAVG: 49859000 25.0714 -51.8777 17.1666 -51.072 -41.2281 37.6879 17.891 37.7435 2.89846 TIMING: 49859000 CPU: 108359, 0.00977463/step Wall: 108359, 0.00977463/step, 0.38284 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49859000 1904.0222 10399.3764 6912.6411 78.1543 -81630.2471 795.5673 0.0000 0.0000 24461.7225 -37078.7633 310.8628 -61540.4858 -36903.6970 310.7267 -157.9331 -117.5424 351615.8360 -3.4558 -4.4194 PRESSURE: 49859500 79.4051 -74.5961 170.43 -74.5961 65.1079 234.722 170.43 234.722 628.839 GPRESSURE: 49859500 163.223 96.8876 205.161 -70.3282 -16.1906 261.608 194.908 333.427 585.365 PRESSAVG: 49859500 -13.6055 0.985295 6.79181 0.985295 -9.74773 6.57984 6.79181 6.57984 -3.21489 GPRESSAVG: 49859500 -13.4217 1.45728 8.85717 -1.22714 -11.524 7.24227 5.28663 8.74623 -3.63576 TIMING: 49859500 CPU: 108364, 0.00970361/step Wall: 108364, 0.00970361/step, 0.37871 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49859500 1877.6108 10358.7354 6921.8770 85.5569 -81452.8317 823.0346 0.0000 0.0000 24378.2429 -37007.7740 309.8019 -61386.0169 -36830.8945 309.8546 257.7841 244.1324 351637.1766 -8.8560 -9.5271 WRITING COORDINATES TO DCD FILE AT STEP 49860000 WRITING COORDINATES TO RESTART FILE AT STEP 49860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49860000 69.6629 283.427 216.304 283.427 -157.117 -32.7666 216.304 -32.7666 199.156 GPRESSURE: 49860000 14.1069 234.64 155.271 243.641 -47.9251 -41.9224 76.032 -54.8721 282.724 PRESSAVG: 49860000 50.5213 50.3024 -15.5795 50.3024 -76.3931 40.743 -15.5795 40.743 -11.1042 GPRESSAVG: 49860000 51.8748 50.4367 -14.7379 51.1943 -75.6329 41.8508 -15.0787 41.2742 -11.6089 TIMING: 49860000 CPU: 108369, 0.00971688/step Wall: 108369, 0.00971688/step, 0.377879 hours remaining, 3958.652344 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: 49860000 1879.9724 10427.7511 6857.7931 96.4186 -81558.9128 791.8666 0.0000 0.0000 24656.4903 -36848.6207 313.3379 -61505.1110 -36669.8919 310.9076 37.2337 82.9686 350162.6221 -12.3254 -11.7890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49860000 WRITING VELOCITIES TO RESTART FILE AT STEP 49860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 108372 LDB: ============== END OF LOAD BALANCING =============== 108372 LDB: =============== DONE WITH MIGRATION ================ 108372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108372 LDB: Largest compute 2528 load 0.043921 is 13.3% of average load 0.329257 LDB: Average compute 0.012456 is 3.8% of average load 0.329257 LDB: TIME 108372 LOAD: AVG 0.329257 MAX 0.357692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108372 LOAD: AVG 0.329257 MAX 0.357692 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108372 LOAD: AVG 0.329257 MAX 0.348021 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108372 LDB: =============== DONE WITH MIGRATION ================ 108372 Info: useSync: 1 useProxySync: 0 PRESSURE: 49860500 -289.937 -57.9763 195.741 -57.9763 -540.086 142.127 195.741 142.127 -105.175 GPRESSURE: 49860500 -203.362 -17.6655 97.5904 49.5665 -583.347 55.3274 215.644 40.5632 -44.7445 PRESSAVG: 49860500 -20.7037 35.1697 -60.4039 35.1697 -16.6825 18.8047 -60.4039 18.8047 3.71949 GPRESSAVG: 49860500 -19.806 35.1522 -61.2392 35.1012 -15.6212 20.092 -59.2159 20.1309 4.51646 TIMING: 49860500 CPU: 108374, 0.0097685/step Wall: 108374, 0.0097685/step, 0.37853 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49860500 1945.2368 10475.0546 6939.3683 80.4362 -81222.3946 449.0594 0.0000 0.0000 24412.2231 -36921.0162 310.2337 -61333.2392 -36747.5289 310.9205 -311.7327 -277.1512 350081.8385 -11.2222 -10.3036 PRESSURE: 49861000 411.111 146.591 -431.706 146.591 111.524 -398.23 -431.706 -398.23 -112.658 GPRESSURE: 49861000 506.911 273.615 -336.67 132.497 141.362 -461.378 -457.845 -454.662 -194.205 PRESSAVG: 49861000 -15.1519 45.9123 -16.1081 45.9123 25.2338 -10.158 -16.1081 -10.158 -10.2556 GPRESSAVG: 49861000 -13.9627 45.9794 -15.2902 46.9193 24.3225 -11.465 -16.1707 -9.67586 -12.0609 TIMING: 49861000 CPU: 108378, 0.00970851/step Wall: 108378, 0.00970851/step, 0.374856 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49861000 1892.5792 10415.1747 6846.4561 91.1762 -81464.1943 735.1167 0.0000 0.0000 24437.2123 -37046.4790 310.5513 -61483.6913 -36871.3182 310.2881 136.6588 151.3559 350108.6835 -0.0579 -0.5670 PRESSURE: 49861500 427.242 -62.4555 -80.8 -62.4555 -158.901 85.9463 -80.8 85.9463 -166.311 GPRESSURE: 49861500 481.56 108.042 41.9742 8.83767 -85.3613 111.286 -72.1591 80.1637 -215.964 PRESSAVG: 49861500 66.978 8.58166 -78.2716 8.58166 -65.809 -14.5111 -78.2716 -14.5111 -1.00966 GPRESSAVG: 49861500 65.6902 8.79772 -77.9775 7.99118 -66.5583 -15.6278 -78.2435 -15.0187 -1.3516 TIMING: 49861500 CPU: 108383, 0.00970694/step Wall: 108383, 0.00970694/step, 0.373448 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49861500 1861.5724 10387.4769 6902.3424 78.3853 -81684.1625 839.8600 0.0000 0.0000 24431.6221 -37182.9034 310.4802 -61614.5255 -37006.8935 310.5727 34.0098 60.0781 349758.7116 0.0531 -0.7399 LDB: ============= START OF LOAD BALANCING ============== 108387 LDB: ============== END OF LOAD BALANCING =============== 108387 LDB: =============== DONE WITH MIGRATION ================ 108387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108388 LDB: Largest compute 2514 load 0.044536 is 13.4% of average load 0.332399 LDB: Average compute 0.012470 is 3.8% of average load 0.332399 LDB: TIME 108388 LOAD: AVG 0.332399 MAX 0.360812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108388 LOAD: AVG 0.332399 MAX 0.360812 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108388 LOAD: AVG 0.332399 MAX 0.352165 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108388 LDB: =============== DONE WITH MIGRATION ================ 108388 Info: useSync: 1 useProxySync: 0 PRESSURE: 49862000 124.933 -2.76643 -109.704 -2.76643 -32.761 173.727 -109.704 173.727 -88.532 GPRESSURE: 49862000 60.327 -141.453 -128.981 69.9863 50.447 244.594 -127.198 166.701 -27.3872 PRESSAVG: 49862000 63.4046 28.0251 -11.9895 28.0251 -24.8333 -51.3925 -11.9895 -51.3925 11.2363 GPRESSAVG: 49862000 62.8833 28.441 -10.0868 28.698 -25.4565 -53.0216 -10.4136 -50.8564 10.2843 TIMING: 49862000 CPU: 108388, 0.00974062/step Wall: 108388, 0.00974062/step, 0.37339 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49862000 1911.0611 10265.9024 6924.9370 79.9594 -81621.2385 804.3675 0.0000 0.0000 24323.3118 -37311.6993 309.1038 -61635.0110 -37132.9324 309.2810 1.2133 27.7956 349780.5717 16.6026 15.9037 PRESSURE: 49862500 547.59 168.924 -220.951 168.924 -340.072 -15.2274 -220.951 -15.2274 223.935 GPRESSURE: 49862500 503.115 198.598 -48.2078 79.8701 -395.438 -0.711222 -331.73 -47.4595 371.255 PRESSAVG: 49862500 74.398 51.4724 -17.8313 51.4724 -59.4973 12.3514 -17.8313 12.3514 5.37769 GPRESSAVG: 49862500 74.5829 50.547 -17.728 52.3722 -58.5755 12.5148 -20.2452 11.561 6.83447 TIMING: 49862500 CPU: 108393, 0.00969763/step Wall: 108393, 0.00969763/step, 0.370396 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49862500 1850.5288 10244.9111 6849.0453 81.8347 -81538.2136 704.6755 0.0000 0.0000 24354.7944 -37452.4238 309.5039 -61807.2182 -37266.1284 308.9927 143.8176 159.6441 350451.8350 6.7594 7.6140 PRESSURE: 49863000 -351.232 -175.306 -287.874 -175.306 108.89 -395.906 -287.874 -395.906 -278.381 GPRESSURE: 49863000 -211.279 -286.896 -157.844 -91.2285 125.467 -288.467 -412.518 -165.424 -350.774 PRESSAVG: 49863000 42.3011 -22.5389 -10.7273 -22.5389 -37.1707 -9.28855 -10.7273 -9.28855 -3.17262 GPRESSAVG: 49863000 42.2458 -22.7767 -13.5955 -21.2148 -35.4934 -10.1914 -10.6042 -10.7038 -0.940586 TIMING: 49863000 CPU: 108398, 0.00979812/step Wall: 108398, 0.00979812/step, 0.372873 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49863000 1933.0365 10430.9122 6843.2178 82.9014 -80957.2423 401.7521 0.0000 0.0000 24244.9135 -37020.5087 308.1075 -61265.4222 -36838.0582 309.4584 -173.5745 -145.5288 351577.5255 0.6526 1.9373 LDB: ============= START OF LOAD BALANCING ============== 108403 LDB: ============== END OF LOAD BALANCING =============== 108403 LDB: =============== DONE WITH MIGRATION ================ 108403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108403 LDB: Largest compute 2514 load 0.042929 is 13.0% of average load 0.329646 LDB: Average compute 0.012485 is 3.8% of average load 0.329646 LDB: TIME 108403 LOAD: AVG 0.329646 MAX 0.355478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108403 LOAD: AVG 0.329646 MAX 0.355478 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108403 LOAD: AVG 0.329646 MAX 0.34915 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108403 LDB: =============== DONE WITH MIGRATION ================ 108403 Info: useSync: 1 useProxySync: 0 PRESSURE: 49863500 488.632 24.9202 -222.48 24.9202 96.8965 -281.452 -222.48 -281.452 88.9732 GPRESSURE: 49863500 541.933 47.6139 -204.615 -26.6376 59.3619 -72.4153 -104.664 -133.105 160.924 PRESSAVG: 49863500 -45.8647 5.52843 41.7062 5.52843 15.3979 2.78704 41.7062 2.78704 5.76395 GPRESSAVG: 49863500 -46.7291 7.07473 43.767 3.31229 14.5153 2.77353 40.2442 4.55977 8.4603 TIMING: 49863500 CPU: 108403, 0.00973436/step Wall: 108403, 0.00973436/step, 0.369094 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49863500 1885.1344 10328.7096 6938.0019 89.4174 -81545.7810 895.1203 0.0000 0.0000 24327.4090 -37081.9885 309.1559 -61409.3975 -36899.1537 309.8333 224.8340 254.0728 350061.9854 -8.2343 -7.9178 PRESSURE: 49864000 427.516 64.6092 -11.9756 64.6092 586.666 74.5864 -11.9756 74.5864 447.654 GPRESSURE: 49864000 464.519 35.2999 -182.897 -4.94743 483.946 170.699 91.3067 289.775 547.92 PRESSAVG: 49864000 -16.8065 14.3 48.8612 14.3 -9.48315 3.37266 48.8612 3.37266 41.7015 GPRESSAVG: 49864000 -16.7435 13.9471 47.2193 13.5964 -9.31332 2.50937 47.5603 3.53121 40.9332 TIMING: 49864000 CPU: 108408, 0.00966835/step Wall: 108408, 0.00966835/step, 0.365249 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49864000 1871.8974 10299.4502 6917.2599 84.9517 -81448.6430 977.6724 0.0000 0.0000 24304.8288 -36992.5826 308.8689 -61297.4114 -36814.0163 310.0423 487.2788 498.7954 350140.2801 5.1373 4.9588 PRESSURE: 49864500 619.284 120.258 -180.672 120.258 44.326 61.3438 -180.672 61.3438 -362.506 GPRESSURE: 49864500 600.812 153.357 -195.229 99.0606 31.8958 128.215 -132.442 -52.7865 -250.855 PRESSAVG: 49864500 -4.07972 28.9887 72.1942 28.9887 13.0223 -17.6001 72.1942 -17.6001 -33.2285 GPRESSAVG: 49864500 -3.01862 29.973 71.5558 30.5466 11.2206 -16.2256 71.5485 -21.9344 -35.4035 TIMING: 49864500 CPU: 108412, 0.0096844/step Wall: 108412, 0.0096844/step, 0.36451 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49864500 1855.9418 10334.4111 6863.1794 80.0454 -81191.8452 749.3117 0.0000 0.0000 24494.7773 -36814.1785 311.2828 -61308.9558 -36632.2657 310.7955 100.3680 127.2841 351317.7780 -8.0953 -9.0672 LDB: ============= START OF LOAD BALANCING ============== 108419 LDB: ============== END OF LOAD BALANCING =============== 108419 LDB: =============== DONE WITH MIGRATION ================ 108419 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108419 LDB: Largest compute 2514 load 0.045216 is 13.7% of average load 0.331112 LDB: Average compute 0.012447 is 3.8% of average load 0.331112 LDB: TIME 108419 LOAD: AVG 0.331112 MAX 0.353673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108419 LOAD: AVG 0.331112 MAX 0.353673 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108419 LOAD: AVG 0.331112 MAX 0.350243 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108419 LDB: =============== DONE WITH MIGRATION ================ 108419 Info: useSync: 1 useProxySync: 0 PRESSURE: 49865000 -106.692 421.252 -402.332 421.252 78.209 266.36 -402.332 266.36 363.893 GPRESSURE: 49865000 -24.354 323.102 -440.059 468.815 104.181 194.254 -305.048 209.806 386.468 PRESSAVG: 49865000 19.5524 8.81888 -14.0876 8.81888 -12.0294 43.2574 -14.0876 43.2574 -10.591 GPRESSAVG: 49865000 18.6083 6.77949 -11.8235 8.92783 -10.844 42.2987 -14.8472 43.0974 -9.45157 TIMING: 49865000 CPU: 108417, 0.00971243/step Wall: 108417, 0.00971243/step, 0.364216 hours remaining, 3958.652344 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: 49865000 1907.0235 10323.3700 6924.2851 84.0429 -81452.0427 718.2910 0.0000 0.0000 24391.2144 -37103.8158 309.9667 -61495.0302 -36929.1547 309.2827 111.8035 155.4314 350261.1593 -1.0227 -0.5624 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 536.379 86.29 26.4493 86.29 168.945 104.401 26.4493 104.401 139.127 GPRESSURE: 49865500 549.614 173.648 65.6324 148.81 297.257 44.5227 -125.522 56.2735 34.8464 PRESSAVG: 49865500 35.2331 19.7611 -47.5098 19.7611 -47.157 13.6134 -47.5098 13.6134 -21.0178 GPRESSAVG: 49865500 35.3302 20.3595 -49.0174 19.1912 -48.9815 13.4482 -46.6561 15.089 -20.751 TIMING: 49865500 CPU: 108422, 0.00978132/step Wall: 108422, 0.00978133/step, 0.365441 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49865500 1881.0198 10467.8175 6901.3854 107.7771 -81499.4952 632.7117 0.0000 0.0000 24491.6930 -37017.0907 311.2436 -61508.7837 -36837.9261 310.5853 281.4837 293.9057 349103.8908 -10.9806 -11.4675 PRESSURE: 49866000 -171.05 59.484 4.22922 59.484 1.89532 -58.6603 4.22922 -58.6603 857.925 GPRESSURE: 49866000 -47.5118 -8.23042 -24.8841 13.1798 70.7115 -54.1219 -72.612 113.478 732.107 PRESSAVG: 49866000 69.8908 -0.820433 -93.2707 -0.820433 -29.9533 -16.7131 -93.2707 -16.7131 3.14061 GPRESSAVG: 49866000 71.1303 -1.423 -91.1681 -1.53273 -28.7042 -16.6228 -94.5825 -17.8416 1.53943 TIMING: 49866000 CPU: 108427, 0.00979076/step Wall: 108427, 0.00979076/step, 0.364434 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49866000 1953.6536 10526.9861 6939.6862 96.2834 -81455.1258 656.0577 0.0000 0.0000 24593.1115 -36689.3474 312.5325 -61282.4589 -36508.0378 312.5141 229.5902 251.7690 349892.9531 14.3594 14.6552 PRESSURE: 49866500 78.7716 -151.562 -4.98635 -151.562 12.3638 149.874 -4.98635 149.874 212.399 GPRESSURE: 49866500 125.167 -94.8471 170.124 -194.206 73.1638 49.1552 -123.449 24.1977 181.567 PRESSAVG: 49866500 6.57124 -26.397 4.2886 -26.397 -16.8034 -95.601 4.2886 -95.601 -6.81251 GPRESSAVG: 49866500 7.53304 -26.4488 3.34767 -26.662 -16.9772 -96.6574 7.68667 -96.65 -5.7564 TIMING: 49866500 CPU: 108432, 0.00974273/step Wall: 108432, 0.00974273/step, 0.361293 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49866500 1937.0441 10433.3916 6885.7718 87.9267 -81411.8535 573.2678 0.0000 0.0000 24550.2818 -36944.1697 311.9882 -61494.4515 -36754.9969 312.2232 101.1783 126.6323 350222.5912 -5.6815 -5.0669 LDB: ============= START OF LOAD BALANCING ============== 108434 LDB: ============== END OF LOAD BALANCING =============== 108434 LDB: =============== DONE WITH MIGRATION ================ 108434 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108435 LDB: Largest compute 100 load 0.045344 is 13.7% of average load 0.330271 LDB: Average compute 0.012479 is 3.8% of average load 0.330271 LDB: TIME 108435 LOAD: AVG 0.330271 MAX 0.350147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108435 LOAD: AVG 0.330271 MAX 0.350147 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108435 LOAD: AVG 0.330271 MAX 0.349457 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108435 LDB: =============== DONE WITH MIGRATION ================ 108435 Info: useSync: 1 useProxySync: 0 PRESSURE: 49867000 -179.882 420.114 -297.801 420.114 530.583 -93.4174 -297.801 -93.4174 -16.0377 GPRESSURE: 49867000 -128.14 352.742 -357.617 604.795 489.212 -106.016 -268.295 105.605 27.6139 PRESSAVG: 49867000 -21.324 -2.07922 -36.5337 -2.07922 -13.0069 -37.7278 -36.5337 -37.7278 -3.90095 GPRESSAVG: 49867000 -20.8943 -1.45947 -36.4992 -2.94888 -13.5188 -38.6513 -35.0575 -36.8028 -4.01189 TIMING: 49867000 CPU: 108437, 0.00980707/step Wall: 108437, 0.00980707/step, 0.362317 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49867000 1930.0701 10485.3248 6934.1146 81.2654 -81354.8951 765.1154 0.0000 0.0000 24143.8731 -37015.1317 306.8235 -61159.0048 -36847.8201 310.5815 111.5544 129.5620 350517.3102 -12.7439 -12.8083 PRESSURE: 49867500 -608.381 159.678 129.254 159.678 -66.8742 330.909 129.254 330.909 -1037.86 GPRESSURE: 49867500 -603.731 59.088 126.418 182.204 -63.0336 352.316 4.19153 350.936 -968.222 PRESSAVG: 49867500 -20.8094 17.1224 2.6304 17.1224 36.85 44.6422 2.6304 44.6422 14.8042 GPRESSAVG: 49867500 -20.3056 15.8079 3.60714 18.7977 39.8486 44.8416 1.90784 44.5012 15.0045 TIMING: 49867500 CPU: 108442, 0.00981694/step Wall: 108442, 0.00981694/step, 0.361318 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49867500 1950.2220 10359.8343 6857.4747 81.2080 -81523.6526 630.2791 0.0000 0.0000 24554.5964 -37090.0382 312.0430 -61644.6345 -36904.8007 311.1315 -571.0396 -544.9956 349976.5148 10.2816 11.5158 PRESSURE: 49868000 575.693 285.771 59.5746 285.771 213.565 -369.31 59.5746 -369.31 -206.012 GPRESSURE: 49868000 481.671 147.305 334.957 76.7982 245.776 -408.071 -12.4288 -67.3017 -50.7027 PRESSAVG: 49868000 -10.9415 36.3953 -60.9679 36.3953 12.751 38.7837 -60.9679 38.7837 23.9917 GPRESSAVG: 49868000 -10.5598 36.1759 -59.7672 36.1063 12.3964 40.3366 -60.8173 38.7921 22.6357 TIMING: 49868000 CPU: 108447, 0.00972565/step Wall: 108447, 0.00972565/step, 0.356607 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49868000 1906.0818 10576.3329 6906.2531 87.8029 -81473.5187 634.5859 0.0000 0.0000 24695.8549 -36666.6072 313.8381 -61362.4621 -36478.3186 311.5892 194.4155 225.5815 349533.7421 8.6004 8.1574 LDB: ============= START OF LOAD BALANCING ============== 108450 LDB: ============== END OF LOAD BALANCING =============== 108450 LDB: =============== DONE WITH MIGRATION ================ 108450 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108450 LDB: Largest compute 100 load 0.046086 is 13.9% of average load 0.330619 LDB: Average compute 0.012432 is 3.8% of average load 0.330619 LDB: TIME 108450 LOAD: AVG 0.330619 MAX 0.360321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108450 LOAD: AVG 0.330619 MAX 0.360321 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108450 LOAD: AVG 0.330619 MAX 0.348242 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108450 LDB: =============== DONE WITH MIGRATION ================ 108450 Info: useSync: 1 useProxySync: 0 PRESSURE: 49868500 -444.856 123.271 -554.221 123.271 -143.519 158.182 -554.221 158.182 32.5443 GPRESSURE: 49868500 -368.655 -43.1997 -533.671 274.443 -183.038 106.727 -553.202 141.636 73.3987 PRESSAVG: 49868500 27.0254 50.937 -27.6899 50.937 -35.7322 -4.15099 -27.6899 -4.15099 23.175 GPRESSAVG: 49868500 28.4797 52.1331 -28.9636 51.9634 -36.9223 -5.26622 -26.6421 -4.19306 23.0267 TIMING: 49868500 CPU: 108452, 0.00971638/step Wall: 108452, 0.00971638/step, 0.354918 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49868500 1901.0469 10443.4567 6933.3294 95.0366 -81117.8252 499.1643 0.0000 0.0000 24486.1830 -36759.6083 311.1736 -61245.7913 -36576.7765 311.7593 -185.2770 -159.4313 351038.8006 4.8227 4.8614 PRESSURE: 49869000 -258.438 -359.651 158.595 -359.651 -170.447 213.771 158.595 213.771 -160.287 GPRESSURE: 49869000 -292.544 -241.9 123.187 -355.33 -146.874 158.226 214.355 69.2205 -105.492 PRESSAVG: 49869000 -27.7314 4.97726 -22.4003 4.97726 -41.8943 4.11003 -22.4003 4.11003 5.07609 GPRESSAVG: 49869000 -27.5939 5.67633 -21.652 3.87788 -40.8631 3.14149 -24.4364 6.03679 4.36059 TIMING: 49869000 CPU: 108456, 0.00979086/step Wall: 108456, 0.00979086/step, 0.356279 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49869000 1937.3406 10369.6982 6944.7557 86.3820 -81166.2898 551.3430 0.0000 0.0000 24534.8327 -36741.9376 311.7918 -61276.7703 -36568.0417 311.6544 -196.3909 -181.6367 351018.0585 -21.5165 -21.3655 PRESSURE: 49869500 11.3408 -18.9893 258.556 -18.9893 507.242 -159.338 258.556 -159.338 -385.274 GPRESSURE: 49869500 177.999 4.04138 352.349 -31.8973 459.227 -87.2057 92.5317 33.2096 -438.439 PRESSAVG: 49869500 45.3194 -20.0102 17.0217 -20.0102 -33.8304 1.15475 17.0217 1.15475 -23.9009 GPRESSAVG: 49869500 47.7577 -18.2088 16.9043 -20.0141 -34.0723 1.77611 19.6126 4.01815 -24.9816 TIMING: 49869500 CPU: 108461, 0.00970063/step Wall: 108461, 0.00970063/step, 0.351648 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49869500 1908.1366 10522.8885 6913.7652 103.0321 -81431.9965 697.0683 0.0000 0.0000 24490.0656 -36797.0401 311.2229 -61287.1057 -36616.9165 311.2715 44.4362 66.2622 350885.3150 -4.1373 -3.7654 LDB: ============= START OF LOAD BALANCING ============== 108465 LDB: ============== END OF LOAD BALANCING =============== 108465 LDB: =============== DONE WITH MIGRATION ================ 108465 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108466 LDB: Largest compute 2522 load 0.043172 is 13.1% of average load 0.330710 LDB: Average compute 0.012456 is 3.8% of average load 0.330710 LDB: TIME 108466 LOAD: AVG 0.33071 MAX 0.351819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108466 LOAD: AVG 0.33071 MAX 0.351819 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108466 LOAD: AVG 0.33071 MAX 0.350288 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108466 LDB: =============== DONE WITH MIGRATION ================ 108466 Info: useSync: 1 useProxySync: 0 PRESSURE: 49870000 -253.469 94.9271 -159.734 94.9271 -38.5416 -326.505 -159.734 -326.505 501.914 GPRESSURE: 49870000 -184.158 52.4375 -8.37541 9.92956 -124.589 -335.192 -204.988 -182.868 563.279 PRESSAVG: 49870000 -54.959 -30.0171 -65.6233 -30.0171 19.6867 -13.6989 -65.6233 -13.6989 34.0651 GPRESSAVG: 49870000 -54.4205 -32.258 -64.7296 -27.4365 19.7472 -15.0052 -67.2648 -13.2409 35.0797 TIMING: 49870000 CPU: 108466, 0.00976847/step Wall: 108466, 0.00976847/step, 0.35275 hours remaining, 3958.652344 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: 49870000 1912.8520 10402.8655 6905.4754 95.7614 -81341.3631 632.2665 0.0000 0.0000 24523.5873 -36868.5550 311.6489 -61392.1424 -36687.5103 311.8755 69.9676 84.8440 351269.5600 -0.4024 0.1355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49870000 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: 49870500 367.702 115.898 -359.027 115.898 236.82 194.015 -359.027 194.015 -410.866 GPRESSURE: 49870500 188.621 67.7813 -163.866 -52.0866 357.454 -13.4816 -296.802 67.5144 -328.425 PRESSAVG: 49870500 -13.1701 4.9852 -63.8401 4.9852 12.7401 -39.0378 -63.8401 -39.0378 -18.8655 GPRESSAVG: 49870500 -13.2873 4.21672 -65.0251 4.67287 12.9156 -40.8627 -63.6111 -40.9464 -20.5412 TIMING: 49870500 CPU: 108471, 0.00976204/step Wall: 108471, 0.00976204/step, 0.351162 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49870500 1883.4436 10570.9042 6916.3651 93.7831 -81196.6693 643.6344 0.0000 0.0000 24365.1182 -36723.4207 309.6351 -61088.5389 -36552.6393 310.6683 64.5518 72.5501 351674.3440 -6.4318 -6.9710 PRESSURE: 49871000 218.327 25.4159 205.015 25.4159 633.391 111.368 205.015 111.368 351.225 GPRESSURE: 49871000 267.042 -100.582 193.526 -50.2768 581.786 205.79 306.885 -53.0788 374.311 PRESSAVG: 49871000 29.624 -7.19609 -66.7834 -7.19609 -54.1924 -58.7198 -66.7834 -58.7198 17.6638 GPRESSAVG: 49871000 29.4992 -4.89779 -65.0074 -10.2492 -53.8666 -57.559 -66.9799 -59.68 16.4891 TIMING: 49871000 CPU: 108476, 0.00978679/step Wall: 108476, 0.00978679/step, 0.350693 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49871000 1903.3149 10408.7843 6906.3488 89.4515 -81586.7322 745.5728 0.0000 0.0000 24442.9220 -37090.3378 310.6238 -61533.2598 -36913.7404 310.0648 400.9810 407.7132 351367.1770 -2.3015 -2.6261 LDB: ============= START OF LOAD BALANCING ============== 108481 LDB: ============== END OF LOAD BALANCING =============== 108481 LDB: =============== DONE WITH MIGRATION ================ 108481 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108481 LDB: Largest compute 2527 load 0.045859 is 13.9% of average load 0.329403 LDB: Average compute 0.012443 is 3.8% of average load 0.329403 LDB: TIME 108481 LOAD: AVG 0.329403 MAX 0.35375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108481 LOAD: AVG 0.329403 MAX 0.35375 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108481 LOAD: AVG 0.329403 MAX 0.348063 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108481 LDB: =============== DONE WITH MIGRATION ================ 108481 Info: useSync: 1 useProxySync: 0 PRESSURE: 49871500 698.956 144.976 193.361 144.976 13.121 249.682 193.361 249.682 89.5619 GPRESSURE: 49871500 691.609 85.8518 129.069 173.575 108.575 349.905 210.268 193.291 89.0363 PRESSAVG: 49871500 63.6362 -55.4856 -25.1888 -55.4856 -20.5531 -5.24337 -25.1888 -5.24337 6.32573 GPRESSAVG: 49871500 62.425 -58.368 -25.6115 -54.5482 -18.2325 -5.13886 -27.7701 -3.94171 6.32565 TIMING: 49871500 CPU: 108481, 0.00964307/step Wall: 108481, 0.00964307/step, 0.344204 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49871500 1964.7189 10469.6610 6966.9416 90.8505 -81770.3499 976.4127 0.0000 0.0000 24577.9106 -36723.8545 312.3393 -61301.7651 -36542.4597 310.6299 267.2129 296.4068 349841.6833 16.4696 16.8394 PRESSURE: 49872000 148.996 27.2845 -347.833 27.2845 365.904 120.61 -347.833 120.61 -402.461 GPRESSURE: 49872000 133.547 -30.0236 -349.977 36.9546 358.558 45.3856 -173.054 140.269 -324.964 PRESSAVG: 49872000 -21.5662 7.0387 -28.6474 7.0387 -20.5431 31.8134 -28.6474 31.8134 -30.1852 GPRESSAVG: 49872000 -20.6493 6.80628 -29.7481 4.31792 -22.4999 30.8992 -29.682 31.1301 -29.6828 TIMING: 49872000 CPU: 108486, 0.00974475/step Wall: 108486, 0.00974475/step, 0.34648 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49872000 1881.0476 10362.9180 6879.9824 86.8031 -81355.8856 733.7877 0.0000 0.0000 24452.8042 -36958.5427 310.7494 -61411.3468 -36787.8549 311.5194 37.4799 55.7140 350662.9384 -24.0982 -24.2773 PRESSURE: 49872500 61.9143 239.773 45.4914 239.773 368.934 -37.6967 45.4914 -37.6967 70.0512 GPRESSURE: 49872500 69.7837 95.8574 55.8841 242.767 354.336 -76.7016 3.0849 -64.6555 122.543 PRESSAVG: 49872500 1.67065 5.76129 -52.9174 5.76129 -7.66785 23.927 -52.9174 23.927 -21.4379 GPRESSAVG: 49872500 1.84157 5.62676 -53.6884 5.73003 -7.83851 24.3187 -52.9547 23.9293 -21.9399 TIMING: 49872500 CPU: 108490, 0.00970918/step Wall: 108490, 0.00970918/step, 0.343867 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49872500 1918.1932 10323.6086 6928.9901 97.3582 -81666.6581 854.6403 0.0000 0.0000 24354.7877 -37189.0800 309.5038 -61543.8677 -37009.7934 310.7983 166.9666 182.2212 349576.1578 -9.1450 -9.3123 LDB: ============= START OF LOAD BALANCING ============== 108497 LDB: ============== END OF LOAD BALANCING =============== 108497 LDB: =============== DONE WITH MIGRATION ================ 108497 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108497 LDB: Largest compute 98 load 0.046822 is 14.1% of average load 0.331931 LDB: Average compute 0.012554 is 3.8% of average load 0.331931 LDB: TIME 108497 LOAD: AVG 0.331931 MAX 0.360104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108497 LOAD: AVG 0.331931 MAX 0.360104 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108497 LOAD: AVG 0.331931 MAX 0.351029 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108497 LDB: =============== DONE WITH MIGRATION ================ 108497 Info: useSync: 1 useProxySync: 0 PRESSURE: 49873000 14.2872 -306.032 -1.59829 -306.032 -212.844 48.7532 -1.59829 48.7532 -322.311 GPRESSURE: 49873000 -26.8327 -433.554 -108.923 -182.186 -87.7794 164.524 -83.0044 -92.7382 -376.028 PRESSAVG: 49873000 14.3687 -3.76278 0.175985 -3.76278 22.6013 -13.7988 0.175985 -13.7988 16.3108 GPRESSAVG: 49873000 15.2668 -4.05437 0.0708557 -4.66556 21.3373 -13.4516 2.05612 -12.0275 17.097 TIMING: 49873000 CPU: 108495, 0.00972947/step Wall: 108495, 0.00972946/step, 0.343234 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49873000 1910.9711 10285.9870 6925.4819 85.3093 -81616.0264 605.5865 0.0000 0.0000 24435.8753 -37366.8152 310.5343 -61802.6906 -37188.1730 308.9452 -173.6224 -163.5468 348088.3302 17.7603 17.9004 PRESSURE: 49873500 -301.896 253.545 -122.851 253.545 -128.748 280.464 -122.851 280.464 -179.418 GPRESSURE: 49873500 -317.006 216.244 15.117 268.956 -134.844 290.592 -242.658 318.417 -118.476 PRESSAVG: 49873500 17.694 -29.8501 24.1969 -29.8501 16.7204 -28.7943 24.1969 -28.7943 23.7928 GPRESSAVG: 49873500 16.5888 -29.308 24.5623 -30.523 16.6607 -28.8813 23.323 -28.0983 22.7069 TIMING: 49873500 CPU: 108500, 0.00974122/step Wall: 108500, 0.00974122/step, 0.342296 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49873500 1896.7900 10356.7763 6930.1516 75.2160 -81532.3005 548.1248 0.0000 0.0000 24586.0517 -37139.1901 312.4427 -61725.2419 -36952.0599 309.9473 -203.3541 -190.1085 348512.1141 19.4024 18.6521 PRESSURE: 49874000 -245.778 -61.1973 62.7792 -61.1973 69.2198 -86.122 62.7792 -86.122 13.842 GPRESSURE: 49874000 -110.213 -114.12 -21.7139 53.7681 6.85818 -23.4279 9.36162 -125.722 5.53398 PRESSAVG: 49874000 -34.9873 -22.5241 23.0308 -22.5241 84.5658 28.2021 23.0308 28.2021 9.06831 GPRESSAVG: 49874000 -36.3599 -19.9789 22.8689 -22.8521 83.4943 27.8482 25.0752 27.0543 9.6355 TIMING: 49874000 CPU: 108505, 0.00979908/step Wall: 108505, 0.00979908/step, 0.342968 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49874000 1843.2167 10474.6440 6914.4866 111.0515 -81439.2123 537.4700 0.0000 0.0000 24376.0290 -37182.3145 309.7737 -61558.3435 -37006.1057 310.1768 -54.2387 -32.6070 348866.7790 19.5489 18.9233 PRESSURE: 49874500 -202.105 239.356 -166.388 239.356 -383.998 -117.657 -166.388 -117.657 -244.319 GPRESSURE: 49874500 -159.037 -69.5049 -213.242 441.908 -400.433 -182.739 -73.7164 -188.296 -208.867 PRESSAVG: 49874500 -26.7518 4.04925 1.21532 4.04925 -14.4023 -18.7927 1.21532 -18.7927 -10.7378 GPRESSAVG: 49874500 -26.848 3.94522 1.4812 4.82351 -14.2711 -17.3889 -1.40192 -18.8624 -7.80057 TIMING: 49874500 CPU: 108510, 0.00969656/step Wall: 108510, 0.00969656/step, 0.338033 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49874500 1942.5338 10418.4161 6905.5834 85.0115 -81772.6511 755.0287 0.0000 0.0000 24419.9236 -37246.1540 310.3316 -61666.0776 -37076.2743 309.8564 -276.8074 -256.1122 350369.8057 -17.2973 -16.3065 LDB: ============= START OF LOAD BALANCING ============== 108512 LDB: ============== END OF LOAD BALANCING =============== 108512 LDB: =============== DONE WITH MIGRATION ================ 108512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108513 LDB: Largest compute 2527 load 0.046213 is 14.0% of average load 0.329245 LDB: Average compute 0.012456 is 3.8% of average load 0.329245 LDB: TIME 108513 LOAD: AVG 0.329245 MAX 0.351685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108513 LOAD: AVG 0.329245 MAX 0.351685 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108513 LOAD: AVG 0.329245 MAX 0.348757 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108513 LDB: =============== DONE WITH MIGRATION ================ 108513 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 -250.557 69.0009 -76.4966 69.0009 93.531 42.0486 -76.4966 42.0486 -152.468 GPRESSURE: 49875000 -234.643 21.5901 -177.662 108.538 113.666 24.2811 35.9235 118.378 -109.194 PRESSAVG: 49875000 52.629 38.424 -20.8705 38.424 -41.2396 67.9617 -20.8705 67.9617 -18.2727 GPRESSAVG: 49875000 50.8636 39.5581 -21.9296 37.225 -41.7606 68.7298 -20.0413 69.4507 -17.8553 TIMING: 49875000 CPU: 108515, 0.00971347/step Wall: 108515, 0.00971347/step, 0.337273 hours remaining, 3958.652344 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: 49875000 1885.6072 10344.4400 6941.9524 87.9843 -81659.2234 779.4141 0.0000 0.0000 24235.8594 -37383.9660 307.9925 -61619.8255 -37210.8174 308.0632 -103.1649 -76.7233 351550.7256 -2.2944 -2.9174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49875000 PRESSURE: 49875500 -597.977 -132.08 -69.8098 -132.08 -25.2569 2.0435 -69.8098 2.0435 439.923 GPRESSURE: 49875500 -513.604 -45.4199 -249.826 -93.1765 -70.8803 135.932 -6.24461 44.8835 476.514 PRESSAVG: 49875500 10.03 -48.5039 -26.1919 -48.5039 -34.3908 22.3265 -26.1919 22.3265 4.02317 GPRESSAVG: 49875500 9.98118 -49.9855 -24.6762 -49.5466 -34.6934 20.5608 -26.7625 24.9703 2.0768 TIMING: 49875500 CPU: 108520, 0.00964508/step Wall: 108520, 0.00964508/step, 0.333559 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49875500 1924.1731 10361.4334 6953.5972 77.3580 -81374.9446 582.2139 0.0000 0.0000 24348.0471 -37128.1220 309.4182 -61476.1691 -36950.7350 309.3038 -61.1037 -35.9898 350896.9417 -6.7792 -7.5452 PRESSURE: 49876000 59.7305 -81.5636 -2.94805 -81.5636 -126.398 312.549 -2.94805 312.549 -28.7701 GPRESSURE: 49876000 55.4862 -11.7032 -16.9255 -120.985 -137.21 425.398 -169.964 388.384 23.7263 PRESSAVG: 49876000 -36.9138 -29.8301 -50.2473 -29.8301 0.648643 -24.2161 -50.2473 -24.2161 27.1582 GPRESSAVG: 49876000 -38.0784 -30.684 -48.6616 -27.4242 2.96126 -25.9117 -50.8615 -26.6856 28.343 TIMING: 49876000 CPU: 108524, 0.00966237/step Wall: 108524, 0.00966237/step, 0.332815 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49876000 1963.1091 10440.2647 6911.1781 102.5958 -81572.1990 621.2784 0.0000 0.0000 24406.9646 -37126.8083 310.1669 -61533.7729 -36945.9138 310.2298 -31.8126 -19.3326 349121.3534 -3.0357 -2.2580 LDB: ============= START OF LOAD BALANCING ============== 108528 LDB: ============== END OF LOAD BALANCING =============== 108528 LDB: =============== DONE WITH MIGRATION ================ 108528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108528 LDB: Largest compute 2527 load 0.044282 is 13.4% of average load 0.330626 LDB: Average compute 0.012510 is 3.8% of average load 0.330626 LDB: TIME 108528 LOAD: AVG 0.330626 MAX 0.367325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108528 LOAD: AVG 0.330626 MAX 0.367325 PROXIES: TOTAL 1074 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108528 LOAD: AVG 0.330626 MAX 0.350053 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108528 LDB: =============== DONE WITH MIGRATION ================ 108528 Info: useSync: 1 useProxySync: 0 PRESSURE: 49876500 -22.945 34.4656 -306.267 34.4656 303.533 42.7271 -306.267 42.7271 -172.636 GPRESSURE: 49876500 -20.0354 109.095 -357.459 -133.291 335.414 78.8459 -173.025 111.059 -123.396 PRESSAVG: 49876500 67.432 -34.3335 -51.525 -34.3335 -11.1899 0.676434 -51.525 0.676434 -21.7543 GPRESSAVG: 49876500 68.7227 -33.3908 -51.6252 -37.286 -10.1257 1.30522 -53.8789 0.138342 -21.9914 TIMING: 49876500 CPU: 108529, 0.00970592/step Wall: 108529, 0.00970592/step, 0.332967 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49876500 1907.4946 10508.2061 6959.4676 91.2560 -81732.4863 657.0495 0.0000 0.0000 24563.7488 -37045.2636 312.1593 -61609.0125 -36867.1514 310.6138 35.9839 63.9943 350532.7231 11.4959 12.2018 PRESSURE: 49877000 -63.1902 474.273 118.65 474.273 -35.113 -144.351 118.65 -144.351 87.1141 GPRESSURE: 49877000 -72.3157 414.962 34.767 320.049 -53.9463 -128.416 150.776 -84.232 142.464 PRESSAVG: 49877000 33.494 -31.8593 -17.1742 -31.8593 2.23636 3.96207 -17.1742 3.96207 -14.9949 GPRESSAVG: 49877000 32.0315 -31.4633 -17.3592 -31.1259 1.67565 3.77559 -15.4766 4.21719 -13.6353 TIMING: 49877000 CPU: 108534, 0.00977115/step Wall: 108534, 0.00977115/step, 0.333847 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49877000 1948.0840 10542.4444 6908.6808 91.6002 -81466.9945 521.5677 0.0000 0.0000 24205.3878 -37249.2295 307.6052 -61454.6173 -37078.8286 310.0768 -3.7297 5.4006 349409.1383 6.9118 6.6906 PRESSURE: 49877500 -515.142 -440.921 295.268 -440.921 151.744 -219.797 295.268 -219.797 173.59 GPRESSURE: 49877500 -276.735 -327.774 272.469 -348.762 92.4966 -86.6184 356.007 -176.798 22.5935 PRESSAVG: 49877500 -9.43908 -2.20212 3.82659 -2.20212 15.9092 -54.4116 3.82659 -54.4116 -23.3619 GPRESSAVG: 49877500 -8.32212 -3.59066 4.68883 -0.931643 16.714 -52.8678 4.18868 -54.944 -23.2167 TIMING: 49877500 CPU: 108539, 0.00977559/step Wall: 108539, 0.00977559/step, 0.332641 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49877500 1832.3488 10544.9368 6985.6324 84.2532 -81741.8590 772.4915 0.0000 0.0000 24484.5337 -37037.6626 311.1526 -61522.1963 -36852.5429 310.7400 -63.2696 -53.8817 351313.7349 -5.6306 -4.9416 LDB: ============= START OF LOAD BALANCING ============== 108543 LDB: ============== END OF LOAD BALANCING =============== 108543 LDB: =============== DONE WITH MIGRATION ================ 108543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108544 LDB: Largest compute 2514 load 0.043769 is 13.2% of average load 0.330954 LDB: Average compute 0.012505 is 3.8% of average load 0.330954 LDB: TIME 108544 LOAD: AVG 0.330954 MAX 0.352983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108544 LOAD: AVG 0.330954 MAX 0.352983 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108544 LOAD: AVG 0.330954 MAX 0.350203 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108544 LDB: =============== DONE WITH MIGRATION ================ 108544 Info: useSync: 1 useProxySync: 0 PRESSURE: 49878000 -275.306 -78.6059 17.1067 -78.6059 -298.655 115.957 17.1067 115.957 -237.568 GPRESSURE: 49878000 -124.499 0.884736 -43.0756 -35.5551 -352.602 -71.7351 91.5788 39.2607 -274.141 PRESSAVG: 49878000 0.172972 -68.4663 0.592617 -68.4663 32.2529 38.7446 0.592617 38.7446 -16.0219 GPRESSAVG: 49878000 -0.739919 -66.9603 2.13969 -68.5394 33.0895 39.4837 0.485856 38.9142 -15.7414 TIMING: 49878000 CPU: 108544, 0.00976666/step Wall: 108544, 0.00976666/step, 0.330981 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49878000 1944.5019 10425.3335 6969.3602 88.3446 -81400.5605 549.9773 0.0000 0.0000 24315.8220 -37107.2211 309.0086 -61423.0431 -36926.0358 310.6120 -270.5097 -250.4138 350800.8195 5.4680 5.5361 PRESSURE: 49878500 182.65 33.9776 -14.0202 33.9776 -48.0913 -198.337 -14.0202 -198.337 -444.935 GPRESSURE: 49878500 91.7696 118.308 -67.1184 -71.0945 -110.526 -103.483 46.2417 -137.429 -183.68 PRESSAVG: 49878500 -17.5884 -19.3631 -25.2992 -19.3631 -4.1307 -7.09451 -25.2992 -7.09451 -17.5063 GPRESSAVG: 49878500 -18.5311 -20.2172 -27.0969 -20.4774 -2.92048 -7.26363 -28.28 -7.67978 -18.7294 TIMING: 49878500 CPU: 108549, 0.00977784/step Wall: 108549, 0.00977784/step, 0.330002 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49878500 1846.2075 10498.9740 6989.8169 92.4745 -81730.3975 665.9670 0.0000 0.0000 24480.6112 -37156.3464 311.1028 -61636.9576 -36977.7967 310.3297 -103.4588 -67.4787 350153.7385 -13.0751 -13.3937 PRESSURE: 49879000 -351.556 -74.8526 209.936 -74.8526 358.191 -72.5102 209.936 -72.5102 177.85 GPRESSURE: 49879000 -382.028 -15.2373 141.539 8.03214 434.596 -153.088 -33.3962 -106.353 191.003 PRESSAVG: 49879000 -19.156 0.628902 -22.2094 0.628902 -30.5434 -39.0208 -22.2094 -39.0208 14.0702 GPRESSAVG: 49879000 -20.1266 0.17959 -23.8435 -0.475176 -32.1753 -38.8243 -20.7646 -39.647 13.8012 TIMING: 49879000 CPU: 108554, 0.00975421/step Wall: 108554, 0.00975421/step, 0.32785 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49879000 1914.6745 10423.9220 6924.8025 86.0135 -81647.6739 700.8357 0.0000 0.0000 24218.7061 -37378.7197 307.7745 -61597.4258 -37199.5668 309.7830 61.4947 81.1906 350516.4555 -11.8764 -12.8336 LDB: ============= START OF LOAD BALANCING ============== 108559 LDB: ============== END OF LOAD BALANCING =============== 108559 LDB: =============== DONE WITH MIGRATION ================ 108559 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108559 LDB: Largest compute 107 load 0.044274 is 13.4% of average load 0.330533 LDB: Average compute 0.012442 is 3.8% of average load 0.330533 LDB: TIME 108559 LOAD: AVG 0.330533 MAX 0.359174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108559 LOAD: AVG 0.330533 MAX 0.359174 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108559 LOAD: AVG 0.330533 MAX 0.350132 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108559 LDB: =============== DONE WITH MIGRATION ================ 108559 Info: useSync: 1 useProxySync: 0 PRESSURE: 49879500 586.747 20.135 178.649 20.135 -238.735 -222.142 178.649 -222.142 187.874 GPRESSURE: 49879500 489.2 112.102 103.524 20.7215 -82.1094 -286.273 184.544 -326.906 245.102 PRESSAVG: 49879500 3.48386 7.43753 -12.9221 7.43753 -47.9485 -10.7342 -12.9221 -10.7342 -6.02324 GPRESSAVG: 49879500 3.69091 7.21363 -14.6536 6.66973 -47.7307 -9.46783 -9.55719 -9.899 -7.14014 TIMING: 49879500 CPU: 108559, 0.00967092/step Wall: 108559, 0.00967092/step, 0.323707 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49879500 1882.9231 10540.8313 6932.9078 95.5481 -81947.4700 958.1447 0.0000 0.0000 24212.0980 -37325.0170 307.6905 -61537.1150 -37137.6290 309.4031 178.6286 217.3976 351625.4995 -16.8293 -17.0600 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 17.184 13.4301 -10.0728 13.4301 475.277 -116.013 -10.0728 -116.013 -23.5757 GPRESSURE: 49880000 -12.9772 6.41521 -22.3696 -36.9814 539.565 -215.913 26.0531 -132.596 -92.2989 PRESSAVG: 49880000 -10.6831 -30.7532 -51.7301 -30.7532 -26.8504 23.458 -51.7301 23.458 5.46586 GPRESSAVG: 49880000 -10.5548 -28.7577 -47.5418 -29.8048 -27.0189 23.1431 -53.5139 22.2751 5.146 TIMING: 49880000 CPU: 108563, 0.00972613/step Wall: 108563, 0.00972613/step, 0.324204 hours remaining, 3958.652344 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: 49880000 1892.4723 10388.0224 6956.1511 81.6615 -81507.6976 615.0740 0.0000 0.0000 24386.5342 -37187.7820 309.9072 -61574.3162 -37012.4869 309.2025 156.2951 144.7629 350715.8015 -10.6892 -10.8092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49880000 PRESSURE: 49880500 -316.642 -51.7767 -241.416 -51.7767 472.25 327.229 -241.416 327.229 -92.0517 GPRESSURE: 49880500 -126.49 75.8219 -312.359 -100.971 358.383 60.5876 -176.167 374.724 -111.611 PRESSAVG: 49880500 49.1097 -22.7347 83.1816 -22.7347 -18.9572 -25.058 83.1816 -25.058 10.0722 GPRESSAVG: 49880500 50.9071 -25.7797 82.1726 -22.8428 -19.5962 -27.401 85.09 -22.2768 9.42245 TIMING: 49880500 CPU: 108568, 0.00974616/step Wall: 108568, 0.00974616/step, 0.323518 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49880500 1909.5833 10416.1692 6930.6495 92.0234 -81308.9387 534.9090 0.0000 0.0000 24291.8932 -37133.7110 308.7045 -61425.6042 -36967.3135 310.5647 21.1857 40.0941 350907.4191 13.4082 13.5778 LDB: ============= START OF LOAD BALANCING ============== 108574 LDB: ============== END OF LOAD BALANCING =============== 108574 LDB: =============== DONE WITH MIGRATION ================ 108574 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108575 LDB: Largest compute 107 load 0.046059 is 13.9% of average load 0.331626 LDB: Average compute 0.012504 is 3.8% of average load 0.331626 LDB: TIME 108575 LOAD: AVG 0.331626 MAX 0.363937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108575 LOAD: AVG 0.331626 MAX 0.363937 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108575 LOAD: AVG 0.331626 MAX 0.349568 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108575 LDB: =============== DONE WITH MIGRATION ================ 108575 Info: useSync: 1 useProxySync: 0 PRESSURE: 49881000 -7.36844 100.301 -273.045 100.301 -959.93 107.934 -273.045 107.934 -154.803 GPRESSURE: 49881000 72.1451 256.039 -129.707 67.4816 -825.346 -23.7137 -104.94 48.9531 -278.481 PRESSAVG: 49881000 34.2202 6.07119 -45.6678 6.07119 32.7518 -9.48785 -45.6678 -9.48785 15.375 GPRESSAVG: 49881000 33.2591 7.354 -45.6712 5.42759 33.9889 -8.12645 -44.6952 -11.1727 15.7982 TIMING: 49881000 CPU: 108573, 0.00987415/step Wall: 108573, 0.00987415/step, 0.326396 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49881000 1998.8125 10489.6267 6952.7159 82.3122 -81306.6935 533.1492 0.0000 0.0000 24464.0598 -36786.0171 310.8925 -61250.0769 -36611.8463 310.4657 -374.0336 -343.8939 350243.0946 27.4490 27.6821 PRESSURE: 49881500 280.147 43.4733 -388.317 43.4733 -162.842 -79.723 -388.317 -79.723 -425.567 GPRESSURE: 49881500 168.986 231.093 -315.568 -10.6044 -75.0373 -19.0445 -394.259 -153.943 -330.283 PRESSAVG: 49881500 -21.5922 -15.7391 -3.32342 -15.7391 10.6981 5.04409 -3.32342 5.04409 -31.9757 GPRESSAVG: 49881500 -21.5924 -13.0885 -2.6937 -16.4546 11.8169 4.99033 -1.31002 4.35746 -33.8778 TIMING: 49881500 CPU: 108578, 0.00972594/step Wall: 108578, 0.00972594/step, 0.320145 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49881500 1913.0640 10385.4418 6908.8747 87.8368 -81644.8592 735.7779 0.0000 0.0000 24446.3860 -37167.4779 310.6679 -61613.8640 -36987.0653 310.3391 -102.7539 -78.7781 350114.5672 -14.2899 -14.5511 PRESSURE: 49882000 -58.4417 137.486 261.79 137.486 -184.363 232.206 261.79 232.206 -231.925 GPRESSURE: 49882000 -3.77163 119.581 110.783 -4.20417 -230.601 347.24 232.8 231.548 -207.122 PRESSAVG: 49882000 17.0512 -2.44348 -6.58572 -2.44348 12.6133 21.8079 -6.58572 21.8079 36.5644 GPRESSAVG: 49882000 16.16 -0.960387 -7.81574 -4.72447 12.2705 23.4069 -9.56879 21.2365 37.8093 TIMING: 49882000 CPU: 108583, 0.00967381/step Wall: 108583, 0.00967381/step, 0.317086 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49882000 1916.7847 10532.4946 6961.6355 100.9406 -81567.8724 713.8022 0.0000 0.0000 24332.3877 -37009.8271 309.2191 -61342.2148 -36839.1235 309.7537 -158.2432 -147.1648 350654.2849 22.0763 22.0799 PRESSURE: 49882500 -192.893 200.449 39.6581 200.449 -410.628 21.9111 39.6581 21.9111 -480.021 GPRESSURE: 49882500 -199.135 -10.387 134.333 117.587 -328.743 30.6762 45.7192 9.15487 -501.434 PRESSAVG: 49882500 -51.3627 -49.479 22.9491 -49.479 51.9052 -36.102 22.9491 -36.102 26.4075 GPRESSAVG: 49882500 -51.2781 -48.946 25.0227 -48.6735 53.5827 -34.0909 23.3919 -38.1773 27.3933 TIMING: 49882500 CPU: 108588, 0.0097142/step Wall: 108588, 0.0097142/step, 0.317061 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49882500 1909.5487 10292.0738 6928.3964 101.9434 -81345.1679 542.3443 0.0000 0.0000 24469.9818 -37100.8795 310.9677 -61570.8614 -36915.4369 309.9741 -361.1809 -343.1041 350416.8868 8.9833 9.8993 LDB: ============= START OF LOAD BALANCING ============== 108590 LDB: ============== END OF LOAD BALANCING =============== 108590 LDB: =============== DONE WITH MIGRATION ================ 108590 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108590 LDB: Largest compute 2527 load 0.043248 is 13.1% of average load 0.331398 LDB: Average compute 0.012475 is 3.8% of average load 0.331398 LDB: TIME 108590 LOAD: AVG 0.331398 MAX 0.356447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108590 LOAD: AVG 0.331398 MAX 0.356447 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108590 LOAD: AVG 0.331398 MAX 0.350824 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108590 LDB: =============== DONE WITH MIGRATION ================ 108590 Info: useSync: 1 useProxySync: 0 PRESSURE: 49883000 -981.599 -1.74661 317.652 -1.74661 -310.492 517.897 317.652 517.897 -403.784 GPRESSURE: 49883000 -940.982 148.88 330.975 -140.935 -257.34 423.578 268.674 447.101 -459.85 PRESSAVG: 49883000 -30.6766 -7.3518 64.2227 -7.3518 72.0348 26.2407 64.2227 26.2407 -17.0325 GPRESSAVG: 49883000 -31.3631 -7.65995 63.5125 -6.21174 70.4519 24.7862 67.6414 27.7844 -17.0128 TIMING: 49883000 CPU: 108593, 0.00975485/step Wall: 108593, 0.00975485/step, 0.317033 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49883000 1928.8917 10546.6413 6961.3490 91.2149 -81429.7029 544.8337 0.0000 0.0000 24259.1872 -37097.5851 308.2889 -61356.7723 -36918.7085 310.2507 -565.2917 -552.7243 349496.3356 8.1086 7.3587 PRESSURE: 49883500 -163.627 18.3532 217.502 18.3532 213.847 -22.4619 217.502 -22.4619 -366.753 GPRESSURE: 49883500 -144.879 9.97447 105.835 -44.5019 267.522 1.06877 379.136 -82.6899 -335.388 PRESSAVG: 49883500 -40.6316 -52.9571 63.9126 -52.9571 22.15 49.654 63.9126 49.654 -2.71395 GPRESSAVG: 49883500 -39.5822 -53.5395 62.6251 -50.982 22.7867 49.0233 59.7893 47.5425 -2.16817 TIMING: 49883500 CPU: 108598, 0.00975955/step Wall: 108598, 0.00975955/step, 0.31583 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49883500 1954.4397 10306.2629 6927.1347 99.6204 -81535.2678 672.2456 0.0000 0.0000 24412.8732 -37162.6912 310.2420 -61575.5644 -36979.5259 310.0429 -105.5107 -70.9149 350872.6317 -7.0652 -6.3212 PRESSURE: 49884000 526.262 129.345 -263.776 129.345 31.15 -58.9564 -263.776 -58.9564 591.372 GPRESSURE: 49884000 502.402 31.3679 -134.249 64.736 193.027 86.54 -109.815 103.459 562.404 PRESSAVG: 49884000 5.77225 -26.8178 -60.0182 -26.8178 41.0665 26.9285 -60.0182 26.9285 -14.0075 GPRESSAVG: 49884000 6.66565 -26.672 -59.6512 -26.8306 41.4916 26.8493 -59.4128 26.4974 -13.682 TIMING: 49884000 CPU: 108602, 0.00973191/step Wall: 108602, 0.00973191/step, 0.313584 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49884000 1917.3285 10462.5887 6951.1726 85.5638 -81580.0584 742.5302 0.0000 0.0000 24308.4277 -37112.4469 308.9147 -61420.8746 -36931.2934 310.4562 382.9278 419.2775 349586.4273 10.9437 11.4917 LDB: ============= START OF LOAD BALANCING ============== 108606 LDB: ============== END OF LOAD BALANCING =============== 108606 LDB: =============== DONE WITH MIGRATION ================ 108606 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108606 LDB: Largest compute 107 load 0.042879 is 12.9% of average load 0.331873 LDB: Average compute 0.012450 is 3.8% of average load 0.331873 LDB: TIME 108606 LOAD: AVG 0.331873 MAX 0.353675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108606 LOAD: AVG 0.331873 MAX 0.353675 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108606 LOAD: AVG 0.331873 MAX 0.350207 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108606 LDB: =============== DONE WITH MIGRATION ================ 108606 Info: useSync: 1 useProxySync: 0 PRESSURE: 49884500 68.3523 46.3169 130.158 46.3169 -307.786 -259.102 130.158 -259.102 -72.5086 GPRESSURE: 49884500 86.5283 182.49 156.335 203.324 -188.13 -321.046 127.142 -248.9 -161.368 PRESSAVG: 49884500 -19.1718 -0.954021 -48.0009 -0.954021 4.73598 40.2159 -48.0009 40.2159 35.1187 GPRESSAVG: 49884500 -20.7729 -0.937242 -49.2378 -1.2201 5.57952 40.0819 -48.4312 41.4775 35.097 TIMING: 49884500 CPU: 108607, 0.00972591/step Wall: 108607, 0.00972591/step, 0.31204 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49884500 1895.4432 10452.9498 6875.2608 95.9543 -81759.8914 729.3985 0.0000 0.0000 24343.0092 -37367.8755 309.3541 -61710.8847 -37196.5681 309.8360 -103.9808 -87.6562 350643.3965 6.8943 6.6346 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 -27.1469 -41.7135 46.5916 -41.7135 -10.5954 -146.227 46.5916 -146.227 -295.452 GPRESSURE: 49885000 38.9237 -216.5 14.7934 -140.928 24.4979 -55.675 66.2973 -20.8993 -333.145 PRESSAVG: 49885000 3.07238 5.27578 -66.6832 5.27578 3.28244 48.8813 -66.6832 48.8813 -7.67939 GPRESSAVG: 49885000 3.0981 4.88344 -66.9958 7.14397 3.68513 50.2543 -66.2883 48.3683 -7.90906 TIMING: 49885000 CPU: 108612, 0.00973544/step Wall: 108612, 0.00973544/step, 0.310993 hours remaining, 3958.652344 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: 49885000 1909.2341 10436.2724 6924.4819 89.4357 -81322.2075 445.4809 0.0000 0.0000 24243.1565 -37274.1459 308.0852 -61517.3025 -37086.6584 308.8768 -111.0646 -89.9079 350639.3622 -0.4415 -0.3753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49885000 PRESSURE: 49885500 -257.376 87.6871 -55.2394 87.6871 -329.637 -72.8951 -55.2394 -72.8951 -56.5198 GPRESSURE: 49885500 -138.802 51.0993 -46.6187 174.904 -423.964 -84.0606 -68.992 -164.704 -8.4712 PRESSAVG: 49885500 -2.81288 -57.4691 -3.90599 -57.4691 49.6256 45.9943 -3.90599 45.9943 33.7829 GPRESSAVG: 49885500 -2.98595 -58.3939 -4.17655 -57.2099 48.5366 47.2627 -4.70666 46.1458 34.2464 TIMING: 49885500 CPU: 108617, 0.00979261/step Wall: 108617, 0.00979261/step, 0.311459 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49885500 1874.7180 10343.4341 6935.7707 92.5183 -81477.7009 608.6318 0.0000 0.0000 24179.3217 -37443.3062 307.2740 -61622.6279 -37271.0612 309.8250 -214.5108 -190.4124 350891.8962 26.8652 26.5990 LDB: ============= START OF LOAD BALANCING ============== 108621 LDB: ============== END OF LOAD BALANCING =============== 108621 LDB: =============== DONE WITH MIGRATION ================ 108621 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108622 LDB: Largest compute 95 load 0.044711 is 13.5% of average load 0.330244 LDB: Average compute 0.012434 is 3.8% of average load 0.330244 LDB: TIME 108622 LOAD: AVG 0.330244 MAX 0.35568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108622 LOAD: AVG 0.330244 MAX 0.35568 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108622 LOAD: AVG 0.330244 MAX 0.349376 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108622 LDB: =============== DONE WITH MIGRATION ================ 108622 Info: useSync: 1 useProxySync: 0 PRESSURE: 49886000 -338.56 211.009 -131.413 211.009 61.9123 31.8273 -131.413 31.8273 -436.737 GPRESSURE: 49886000 -418.446 200.134 57.4371 223.219 -10.9264 62.8545 8.51888 80.4678 -206.945 PRESSAVG: 49886000 -36.0605 -62.1245 37.2885 -62.1245 27.3466 22.6143 37.2885 22.6143 8.61097 GPRESSAVG: 49886000 -36.8585 -61.7755 40.3103 -64.3348 26.8777 24.2036 36.7022 23.2759 9.03592 TIMING: 49886000 CPU: 108622, 0.00977227/step Wall: 108622, 0.00977227/step, 0.309455 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49886000 1897.3038 10344.1726 6954.9116 99.3641 -81280.5356 469.6918 0.0000 0.0000 24276.4699 -37238.6218 308.5085 -61515.0917 -37059.3398 308.8174 -237.7949 -212.1057 350391.2842 -0.0343 -0.3150 PRESSURE: 49886500 -2.55278 -220.662 -42.6146 -220.662 272.155 537.642 -42.6146 537.642 -306.502 GPRESSURE: 49886500 57.7963 -257.202 -67.6678 -181.643 332.9 577.835 -149.234 260.736 -311.798 PRESSAVG: 49886500 -3.54602 -33.1866 -4.46486 -33.1866 -2.83143 2.22258 -4.46486 2.22258 13.1061 GPRESSAVG: 49886500 -3.07333 -31.8973 -5.67201 -33.9099 -3.03944 0.555915 -4.4019 4.22187 14.0484 TIMING: 49886500 CPU: 108627, 0.0097212/step Wall: 108627, 0.0097212/step, 0.306488 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49886500 1904.1418 10462.6130 6986.0711 82.4719 -81678.2349 774.8482 0.0000 0.0000 24495.5088 -36972.5802 311.2921 -61468.0890 -36792.7031 310.3854 -12.2997 26.2992 349111.0883 2.2429 2.6452 PRESSURE: 49887000 373.144 -24.7 -261.469 -24.7 -134.773 150.222 -261.469 150.222 279.871 GPRESSURE: 49887000 437.633 -153.828 -176.985 -92.3327 3.65528 135.486 -265.556 45.7864 133.304 PRESSAVG: 49887000 9.18367 -2.8248 -19.357 -2.8248 -34.8111 -56.9481 -19.357 -56.9481 -6.74068 GPRESSAVG: 49887000 11.4405 -1.79182 -17.3094 -3.56692 -35.9335 -55.8148 -20.9588 -56.1228 -5.27108 TIMING: 49887000 CPU: 108632, 0.00964988/step Wall: 108632, 0.00964988/step, 0.302899 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49887000 1904.4661 10384.0359 6926.6289 87.9415 -81500.7499 785.1957 0.0000 0.0000 24435.0277 -36977.4542 310.5235 -61412.4819 -36786.8823 311.1620 172.7474 191.5308 351398.5910 -10.7894 -9.9213 LDB: ============= START OF LOAD BALANCING ============== 108637 LDB: ============== END OF LOAD BALANCING =============== 108637 LDB: =============== DONE WITH MIGRATION ================ 108637 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108637 LDB: Largest compute 2527 load 0.044603 is 13.5% of average load 0.329980 LDB: Average compute 0.012437 is 3.8% of average load 0.329980 LDB: TIME 108637 LOAD: AVG 0.32998 MAX 0.358631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108637 LOAD: AVG 0.32998 MAX 0.358631 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108637 LOAD: AVG 0.32998 MAX 0.349318 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108637 LDB: =============== DONE WITH MIGRATION ================ 108637 Info: useSync: 1 useProxySync: 0 PRESSURE: 49887500 42.0195 -452.452 426.988 -452.452 52.7276 15.263 426.988 15.263 357.983 GPRESSURE: 49887500 -14.1746 -193.281 310.671 -452.353 198.076 143.761 391.445 -72.822 290.916 PRESSAVG: 49887500 -13.7266 -0.831158 -21.1003 -0.831159 -14.8603 43.8658 -21.1003 43.8658 7.33725 GPRESSAVG: 49887500 -12.6939 -0.826301 -23.2339 0.446816 -14.1547 44.7147 -22.4372 44.3496 7.0983 TIMING: 49887500 CPU: 108637, 0.00971963/step Wall: 108637, 0.00971963/step, 0.303738 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49887500 1865.5509 10383.4129 6884.0036 94.1158 -81475.1540 625.4854 0.0000 0.0000 24456.4758 -37166.1096 310.7961 -61622.5854 -36993.0753 311.2339 150.9099 158.2726 351381.0814 -7.0832 -6.5834 PRESSURE: 49888000 8.61286 268.492 -423.142 268.492 -339.278 -201.184 -423.142 -201.184 183.17 GPRESSURE: 49888000 -16.4661 186.856 -491.082 478.813 -277.988 -306.818 -469.147 -177.852 249.587 PRESSAVG: 49888000 28.6624 -10.6964 -19.0866 -10.6964 -13.6771 -12.8098 -19.0866 -12.8098 -41.1516 GPRESSAVG: 49888000 30.1835 -10.1197 -15.4539 -12.0784 -13.8565 -15.7972 -18.1379 -12.768 -41.4604 TIMING: 49888000 CPU: 108641, 0.00969123/step Wall: 108641, 0.00969122/step, 0.301505 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49888000 1897.3725 10282.1180 6930.6207 95.2607 -81483.1898 711.0412 0.0000 0.0000 24425.8636 -37140.9131 310.4071 -61566.7767 -36958.5629 309.7423 -49.1650 -14.9555 351497.7254 -8.7221 -8.3778 PRESSURE: 49888500 43.7693 -197.866 59.2508 -197.866 -121.359 20.2608 59.2508 20.2608 709.298 GPRESSURE: 49888500 46.9451 -243.741 129.46 -173.361 29.6885 9.84113 37.7507 -13.2066 598.14 PRESSAVG: 49888500 -0.650623 -46.3428 47.4067 -46.3428 2.03454 -19.1728 47.4067 -19.1728 12.3094 GPRESSAVG: 49888500 -1.92884 -47.0343 47.6188 -46.4445 1.42752 -18.4593 48.5702 -18.7079 12.4631 TIMING: 49888500 CPU: 108646, 0.00976323/step Wall: 108646, 0.00976323/step, 0.302389 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49888500 1936.0885 10261.8270 6931.6267 87.6956 -81496.4343 677.2088 0.0000 0.0000 24501.8621 -37100.1256 311.3729 -61601.9877 -36930.0387 310.6060 210.5696 224.9246 350735.4356 4.5644 3.9873 LDB: ============= START OF LOAD BALANCING ============== 108652 LDB: ============== END OF LOAD BALANCING =============== 108652 LDB: =============== DONE WITH MIGRATION ================ 108652 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108653 LDB: Largest compute 100 load 0.051220 is 15.5% of average load 0.331199 LDB: Average compute 0.012479 is 3.8% of average load 0.331199 LDB: TIME 108653 LOAD: AVG 0.331199 MAX 0.360253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108653 LOAD: AVG 0.331199 MAX 0.360253 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108653 LOAD: AVG 0.331199 MAX 0.349715 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108653 LDB: =============== DONE WITH MIGRATION ================ 108653 Info: useSync: 1 useProxySync: 0 PRESSURE: 49889000 -240.245 -535.455 260.527 -535.455 -190.354 206.043 260.527 206.043 30.3915 GPRESSURE: 49889000 -240.599 -314.474 225.886 -426.052 -121.529 61.786 49.4169 125.965 52.5326 PRESSAVG: 49889000 -18.6449 -16.0234 -8.81928 -16.0234 26.0975 30.9598 -8.81928 30.9598 -39.5797 GPRESSAVG: 49889000 -19.3402 -17.9961 -8.96654 -14.9802 26.6822 30.7302 -8.61841 30.308 -38.3766 TIMING: 49889000 CPU: 108651, 0.00978757/step Wall: 108651, 0.00978757/step, 0.301783 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49889000 1919.4094 10347.3293 6921.7480 93.1110 -81092.8761 366.4775 0.0000 0.0000 24243.2462 -37201.5548 308.0863 -61444.8009 -37019.9526 308.6151 -133.4025 -103.1982 350668.1113 -10.7090 -10.3449 PRESSURE: 49889500 320.182 99.8219 -220.816 99.8219 146.898 71.0951 -220.816 71.0951 115.597 GPRESSURE: 49889500 439.243 -43.9161 -161.702 -72.4199 23.3221 97.6329 -134.554 139.21 207.319 PRESSAVG: 49889500 43.2955 -11.8405 -48.4249 -11.8405 17.5783 12.8004 -48.4249 12.8004 17.0856 GPRESSAVG: 49889500 41.8784 -14.6556 -48.1141 -10.3035 17.4079 13.337 -48.9464 14.0444 17.8642 TIMING: 49889500 CPU: 108656, 0.00972383/step Wall: 108656, 0.00972383/step, 0.298467 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49889500 1868.3524 10534.5898 6978.7700 97.1242 -81791.6647 809.0793 0.0000 0.0000 24269.5825 -37234.1665 308.4210 -61503.7490 -37064.2480 309.1485 194.2254 223.2948 349694.4956 25.9864 25.7168 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 36.5069 -29.418 -3.663 -29.418 9.9318 98.6684 -3.663 98.6684 30.9617 GPRESSURE: 49890000 197.236 -43.0784 78.9872 11.8278 61.8562 151.78 -75.6296 164.961 -71.2813 PRESSAVG: 49890000 -30.5012 53.4428 -8.95049 53.4428 -9.84053 -22.937 -8.95049 -22.937 -12.0684 GPRESSAVG: 49890000 -29.0859 54.0417 -10.1196 53.6609 -10.0817 -20.8417 -8.92792 -23.5445 -11.4937 TIMING: 49890000 CPU: 108661, 0.00976202/step Wall: 108661, 0.00976202/step, 0.298284 hours remaining, 3958.652344 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: 49890000 1921.6530 10406.5418 6900.6952 96.1739 -81865.0918 739.4108 0.0000 0.0000 24388.3352 -37412.2818 309.9301 -61800.6170 -37228.9237 309.5251 25.8001 62.6035 349228.4224 -17.4700 -16.8871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49890000 PRESSURE: 49890500 -288.595 -176.764 153.073 -176.764 135.213 128.426 153.073 128.426 -164.325 GPRESSURE: 49890500 -346.075 -182.015 75.1509 -76.5312 215.722 114.398 363.25 17.5706 -83.8204 PRESSAVG: 49890500 88.1825 -8.47304 33.3133 -8.47304 -85.0063 69.6096 33.3133 69.6096 -4.00544 GPRESSAVG: 49890500 87.2789 -7.91657 33.1972 -9.22449 -85.8902 69.4723 34.4285 69.6503 -3.58826 TIMING: 49890500 CPU: 108666, 0.00974205/step Wall: 108666, 0.00974205/step, 0.296321 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49890500 1929.9884 10461.2827 6969.7740 91.5299 -81646.4910 658.2502 0.0000 0.0000 24340.8221 -37194.8437 309.3263 -61535.6658 -37025.7350 309.9860 -105.9023 -71.3909 351377.1080 -0.2764 -0.7332 LDB: ============= START OF LOAD BALANCING ============== 108668 LDB: ============== END OF LOAD BALANCING =============== 108668 LDB: =============== DONE WITH MIGRATION ================ 108668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108668 LDB: Largest compute 100 load 0.044385 is 13.4% of average load 0.331106 LDB: Average compute 0.012441 is 3.8% of average load 0.331106 LDB: TIME 108668 LOAD: AVG 0.331106 MAX 0.37233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108668 LOAD: AVG 0.331106 MAX 0.37233 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108668 LOAD: AVG 0.331106 MAX 0.349124 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108668 LDB: =============== DONE WITH MIGRATION ================ 108668 Info: useSync: 1 useProxySync: 0 PRESSURE: 49891000 103.495 4.13118 33.2904 4.13118 390.384 24.3352 33.2904 24.3352 820.943 GPRESSURE: 49891000 160.987 4.76684 167.199 -40.8053 490.04 76.0197 -75.7847 -21.6407 763.157 PRESSAVG: 49891000 -3.16211 -12.3664 -0.346318 -12.3664 35.3933 43.9999 -0.346318 43.9999 -13.3427 GPRESSAVG: 49891000 -2.86354 -11.8394 1.49541 -14.1293 35.3914 44.4761 -1.63857 43.8992 -13.9456 TIMING: 49891000 CPU: 108671, 0.00969273/step Wall: 108671, 0.00969273/step, 0.293474 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49891000 1870.1350 10444.8309 6932.8496 93.9706 -81572.0801 680.8427 0.0000 0.0000 24385.1991 -37164.2522 309.8903 -61549.4513 -36983.5735 310.0643 438.2741 471.3947 349687.3735 6.2962 6.1941 PRESSURE: 49891500 70.4613 -70.2094 -277.251 -70.2094 381.157 -66.923 -277.251 -66.923 84.7085 GPRESSURE: 49891500 63.0471 -195.301 -199.333 15.6751 405.537 -213.563 -231.449 -78.2649 133.371 PRESSAVG: 49891500 -5.19695 -11.3512 -37.267 -11.3512 57.0624 13.149 -37.267 13.149 -15.6198 GPRESSAVG: 49891500 -5.4467 -11.7769 -37.6301 -12.7551 55.6461 13.0331 -33.8258 12.1996 -13.6039 TIMING: 49891500 CPU: 108675, 0.00973176/step Wall: 108675, 0.00973176/step, 0.293304 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49891500 1893.7283 10464.5414 6933.8338 87.7810 -81449.6842 518.4660 0.0000 0.0000 24595.1004 -36956.2332 312.5577 -61551.3337 -36773.3807 310.0346 178.7755 200.6518 350613.1957 12.0819 12.1985 PRESSURE: 49892000 156.126 105.395 305.036 105.395 412.223 310.427 305.036 310.427 96.8851 GPRESSURE: 49892000 265.439 71.961 298.191 -61.5312 390.282 340.571 183.612 181.579 54.0346 PRESSAVG: 49892000 -92.4637 -38.1084 2.4634 -38.1084 47.3641 -16.733 2.4634 -16.733 23.6713 GPRESSAVG: 49892000 -93.4258 -37.9335 4.17116 -36.4282 47.6006 -16.1266 1.46666 -18.3104 24.2101 TIMING: 49892000 CPU: 108680, 0.00969311/step Wall: 108680, 0.00969312/step, 0.290793 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49892000 1867.3058 10499.5338 6922.5234 94.3073 -81652.1079 805.8790 0.0000 0.0000 24641.4359 -36821.1227 313.1466 -61462.5586 -36639.6107 311.6226 221.7446 236.5850 349921.1686 -7.1428 -7.2050 LDB: ============= START OF LOAD BALANCING ============== 108683 LDB: ============== END OF LOAD BALANCING =============== 108683 LDB: =============== DONE WITH MIGRATION ================ 108683 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108684 LDB: Largest compute 107 load 0.042470 is 12.8% of average load 0.332737 LDB: Average compute 0.012489 is 3.8% of average load 0.332737 LDB: TIME 108684 LOAD: AVG 0.332737 MAX 0.359124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108684 LOAD: AVG 0.332737 MAX 0.359124 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108684 LOAD: AVG 0.332737 MAX 0.351162 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108684 LDB: =============== DONE WITH MIGRATION ================ 108684 Info: useSync: 1 useProxySync: 0 PRESSURE: 49892500 -236.26 70.0649 -290.058 70.0649 -56.1613 274.832 -290.058 274.832 -416.886 GPRESSURE: 49892500 -282.915 103.162 -244.932 -57.7621 10.7436 231.988 -307.659 195.054 -429.491 PRESSAVG: 49892500 -92.2794 -46.2525 -4.74232 -46.2525 24.1893 -17.0524 -4.74232 -17.0524 -15.4406 GPRESSAVG: 49892500 -91.4729 -45.9109 -3.81456 -44.3029 26.1641 -18.006 -5.75662 -16.3852 -16.6006 TIMING: 49892500 CPU: 108685, 0.00978835/step Wall: 108685, 0.00978835/step, 0.292291 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49892500 1928.3009 10521.6734 6869.1443 92.7483 -81529.3009 669.2746 0.0000 0.0000 24386.0542 -37062.1053 309.9012 -61448.1595 -36883.3337 310.9297 -236.4357 -233.8873 350641.5935 -27.8435 -27.3031 PRESSURE: 49893000 140.57 166.422 166.13 166.422 -456.163 233.855 166.13 233.855 262.027 GPRESSURE: 49893000 198.656 100.69 203.44 63.5085 -484.314 321.093 -40.6157 171.252 302.867 PRESSAVG: 49893000 47.3802 -52.2302 -23.297 -52.2302 -44.2979 -33.5553 -23.297 -33.5553 28.6601 GPRESSAVG: 49893000 48.9941 -52.3289 -22.1102 -54.2286 -44.6457 -31.4574 -22.5635 -33.1339 29.8717 TIMING: 49893000 CPU: 108690, 0.0097975/step Wall: 108690, 0.0097975/step, 0.291203 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49893000 1901.7838 10469.7188 6920.3264 90.3231 -81429.2739 631.3817 0.0000 0.0000 24314.3681 -37101.3721 308.9902 -61415.7401 -36922.5204 309.9793 -17.8553 5.7361 351100.2254 10.5808 11.4067 PRESSURE: 49893500 218.449 39.2376 -466.604 39.2376 -371.987 193.755 -466.604 193.755 -387.9 GPRESSURE: 49893500 329.768 45.7252 -300.521 -10.5014 -373.85 178.646 -305.912 -5.26275 -395.394 PRESSAVG: 49893500 57.8709 -19.8495 -50.1635 -19.8495 -26.7891 -14.6536 -50.1635 -14.6536 33.6339 GPRESSAVG: 49893500 58.3902 -20.4745 -50.0078 -17.3192 -27.2449 -15.0089 -50.2707 -12.917 33.9434 TIMING: 49893500 CPU: 108695, 0.00978641/step Wall: 108695, 0.00978641/step, 0.289515 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49893500 1950.4332 10514.6953 6971.7616 91.4633 -81639.5062 561.1954 0.0000 0.0000 24470.7096 -37079.2478 310.9770 -61549.9573 -36903.0792 310.9282 -180.4789 -146.4919 350678.2042 21.5719 21.6962 LDB: ============= START OF LOAD BALANCING ============== 108699 LDB: ============== END OF LOAD BALANCING =============== 108699 LDB: =============== DONE WITH MIGRATION ================ 108699 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108700 LDB: Largest compute 98 load 0.043422 is 13.1% of average load 0.330928 LDB: Average compute 0.012466 is 3.8% of average load 0.330928 LDB: TIME 108700 LOAD: AVG 0.330928 MAX 0.367227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108700 LOAD: AVG 0.330928 MAX 0.367227 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108700 LOAD: AVG 0.330928 MAX 0.34976 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108700 LDB: =============== DONE WITH MIGRATION ================ 108700 Info: useSync: 1 useProxySync: 0 PRESSURE: 49894000 294.705 -76.7743 -210.544 -76.7743 60.7433 262.039 -210.544 262.039 556.305 GPRESSURE: 49894000 421.95 1.42095 -38.5682 -131.462 21.8956 346.979 -125.006 -60.4435 484.136 PRESSAVG: 49894000 37.3042 -9.74844 -19.7521 -9.74844 -23.2679 -0.271671 -19.7521 -0.271671 25.1318 GPRESSAVG: 49894000 39.1354 -6.71996 -20.4587 -9.46517 -24.6905 -0.918229 -20.252 -2.74902 25.987 TIMING: 49894000 CPU: 108700, 0.00984171/step Wall: 108700, 0.00984171/step, 0.289784 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49894000 1873.0921 10480.2027 6871.0656 87.6670 -81486.2987 515.0869 0.0000 0.0000 24535.3424 -37123.8420 311.7983 -61659.1844 -36936.0196 310.0097 303.9177 309.3275 349047.5226 13.0560 13.4773 PRESSURE: 49894500 -247.75 233.637 -289.074 233.637 -15.9098 62.8318 -289.074 62.8318 -101.154 GPRESSURE: 49894500 -139.308 165.683 -225.171 243.769 -62.4157 79.9366 -367.559 -10.7908 -45.9123 PRESSAVG: 49894500 15.7864 8.98448 -42.3944 8.98448 -33.3489 -1.66446 -42.3944 -1.66446 20.157 GPRESSAVG: 49894500 14.1073 9.6637 -42.1236 8.72356 -34.9153 -2.39162 -42.394 0.843037 19.6218 TIMING: 49894500 CPU: 108705, 0.00977561/step Wall: 108705, 0.00977561/step, 0.28648 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49894500 1935.4384 10333.1267 6928.8611 97.0519 -81477.1508 591.5762 0.0000 0.0000 24304.4753 -37286.6212 308.8644 -61591.0964 -37113.7133 310.0939 -121.6045 -82.5453 349141.3667 0.8648 -0.3954 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 -70.2578 -152.299 225.938 -152.299 190.684 150.083 225.938 150.083 -96.8589 GPRESSURE: 49895000 73.4843 -86.0756 251.502 -80.3084 175.81 75.3894 355.775 197.144 -137.937 PRESSAVG: 49895000 28.4661 -10.8701 -19.4018 -10.8701 24.7979 -13.4876 -19.4018 -13.4876 4.57628 GPRESSAVG: 49895000 26.4725 -10.3949 -18.9275 -9.21592 23.8062 -13.5212 -19.7988 -14.2886 4.98103 TIMING: 49895000 CPU: 108710, 0.00980304/step Wall: 108710, 0.00980304/step, 0.285922 hours remaining, 3958.652344 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: 49895000 1862.3239 10497.0426 6868.2628 92.6009 -81401.4701 499.0528 0.0000 0.0000 24406.4389 -37175.7483 310.1602 -61582.1872 -36999.6179 309.7472 7.8558 37.1190 349605.2114 19.2801 18.4199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49895000 LDB: ============= START OF LOAD BALANCING ============== 108715 LDB: ============== END OF LOAD BALANCING =============== 108715 LDB: =============== DONE WITH MIGRATION ================ 108715 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108715 LDB: Largest compute 2463 load 0.043338 is 13.2% of average load 0.329351 LDB: Average compute 0.012462 is 3.8% of average load 0.329351 LDB: TIME 108715 LOAD: AVG 0.329351 MAX 0.360798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108715 LOAD: AVG 0.329351 MAX 0.360798 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108715 LOAD: AVG 0.329351 MAX 0.348898 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108715 LDB: =============== DONE WITH MIGRATION ================ 108715 Info: useSync: 1 useProxySync: 0 PRESSURE: 49895500 164.183 -10.6188 -117.104 -10.6188 205.824 98.4286 -117.104 98.4286 255.091 GPRESSURE: 49895500 177.277 -146.266 -4.58901 -149.862 343.112 -78.55 -201.415 111.405 172.388 PRESSAVG: 49895500 -14.0782 23.3012 -90.7732 23.3012 7.53935 -4.39332 -90.7732 -4.39332 2.49814 GPRESSAVG: 49895500 -15.2757 23.7805 -91.7592 23.3044 7.09945 -3.87023 -88.2525 -4.01387 2.6854 TIMING: 49895500 CPU: 108715, 0.00988098/step Wall: 108715, 0.00988097/step, 0.286823 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49895500 1954.2284 10538.4678 6901.6753 88.2941 -81440.9311 529.3731 0.0000 0.0000 24423.1125 -37005.7800 310.3721 -61428.8925 -36825.3327 310.4046 208.3660 230.9257 349460.5113 -1.3469 -1.8303 PRESSURE: 49896000 29.2588 124.184 168.427 124.184 112.609 -151.823 168.427 -151.823 225.157 GPRESSURE: 49896000 146.825 -33.1986 107.723 202.942 144.964 -92.4941 117.526 -80.5786 95.3708 PRESSAVG: 49896000 -19.8918 56.8215 -49.5806 56.8215 18.2662 -16.1091 -49.5806 -16.1091 -12.099 GPRESSAVG: 49896000 -21.2901 56.2334 -50.4962 57.5848 18.7663 -17.1542 -50.8325 -17.4525 -11.7421 TIMING: 49896000 CPU: 108720, 0.00980964/step Wall: 108720, 0.00980965/step, 0.28339 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49896000 1872.8935 10419.7127 6875.0675 96.2509 -81437.3145 615.6787 0.0000 0.0000 24495.5582 -37062.1530 311.2927 -61557.7112 -36888.2220 310.3832 122.3417 129.0532 348863.8338 -4.5749 -4.7553 PRESSURE: 49896500 142.782 -47.7347 -219.813 -47.7347 173.333 -149.088 -219.813 -149.088 193.952 GPRESSURE: 49896500 141.467 -116.686 -175.925 -22.8412 264.455 -127.336 -263.903 -155.698 115.436 PRESSAVG: 49896500 -57.1718 -11.7644 -37.6457 -11.7644 -11.2485 20.4298 -37.6457 20.4298 13.7558 GPRESSAVG: 49896500 -58.3614 -11.2829 -38.1535 -12.9407 -11.415 20.5895 -38.0435 19.881 15.5184 TIMING: 49896500 CPU: 108724, 0.00980044/step Wall: 108724, 0.00980044/step, 0.281763 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49896500 1917.0341 10461.9174 6876.0163 88.4163 -81385.5669 513.7222 0.0000 0.0000 24508.5860 -37019.8745 311.4583 -61528.4606 -36841.5124 310.6472 170.0223 173.7858 348478.9932 -18.2215 -18.0860 LDB: ============= START OF LOAD BALANCING ============== 108731 LDB: ============== END OF LOAD BALANCING =============== 108731 LDB: =============== DONE WITH MIGRATION ================ 108731 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108731 LDB: Largest compute 100 load 0.041856 is 12.7% of average load 0.330264 LDB: Average compute 0.012431 is 3.8% of average load 0.330264 LDB: TIME 108731 LOAD: AVG 0.330264 MAX 0.353518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108731 LOAD: AVG 0.330264 MAX 0.353518 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108731 LOAD: AVG 0.330264 MAX 0.348678 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108731 LDB: =============== DONE WITH MIGRATION ================ 108731 Info: useSync: 1 useProxySync: 0 PRESSURE: 49897000 117.054 215.243 -384.785 215.243 -239.274 -143.034 -384.785 -143.034 62.2283 GPRESSURE: 49897000 67.8437 20.0465 -381.613 144.992 -119.628 -48.3178 -335.951 -65.4882 50.52 PRESSAVG: 49897000 37.9087 23.7138 -6.24153 23.7138 -53.2999 -64.2646 -6.24153 -64.2646 10.1744 GPRESSAVG: 49897000 38.4516 21.769 -5.56477 23.7889 -54.1085 -63.404 -7.83951 -63.3014 10.3982 TIMING: 49897000 CPU: 108729, 0.00980502/step Wall: 108729, 0.00980502/step, 0.280533 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49897000 1891.1618 10308.5621 6823.9223 73.9742 -81712.7464 864.9572 0.0000 0.0000 24679.2311 -37070.9376 313.6269 -61750.1687 -36880.1026 310.3957 -19.9971 -0.4214 350748.8754 -1.7390 -1.7529 PRESSURE: 49897500 -463.303 256.61 220.702 256.61 -245.936 17.7108 220.702 17.7108 212.923 GPRESSURE: 49897500 -382.159 15.0376 23.1317 7.57843 -297.274 168.681 290.312 -76.1376 206.948 PRESSAVG: 49897500 -17.3231 1.52057 -11.8032 1.52057 76.0937 -30.1344 -11.8032 -30.1344 -16.2059 GPRESSAVG: 49897500 -18.2991 2.41979 -11.6945 -0.0775938 75.6539 -30.1204 -10.58 -29.8664 -16.7172 TIMING: 49897500 CPU: 108734, 0.00979841/step Wall: 108734, 0.00979841/step, 0.278982 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49897500 1850.1432 10571.2895 6906.5150 86.7326 -81417.4305 672.0193 0.0000 0.0000 24481.3384 -36849.3925 311.1120 -61330.7309 -36667.1223 310.1920 -165.4388 -157.4949 350814.3253 14.1882 13.5459 PRESSURE: 49898000 -319.012 243.798 58.8695 243.798 -320.924 140.175 58.8695 140.175 -463.642 GPRESSURE: 49898000 -408.909 141.591 94.8792 286.911 -205.571 190.134 26.5412 95.5275 -473.382 PRESSAVG: 49898000 -30.168 28.4448 -25.2919 28.4448 45.6725 -41.564 -25.2919 -41.564 1.04008 GPRESSAVG: 49898000 -30.2088 28.5647 -24.7768 29.7381 46.9509 -41.5015 -25.8155 -40.8343 -0.270963 TIMING: 49898000 CPU: 108739, 0.00977337/step Wall: 108739, 0.00977337/step, 0.276912 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49898000 1961.0968 10616.7691 6879.5383 89.3555 -81211.3202 585.6577 0.0000 0.0000 24469.2096 -36609.6933 310.9579 -61078.9029 -36430.7939 311.7194 -367.8592 -362.6210 350938.0768 5.5148 5.4904 PRESSURE: 49898500 -73.8952 -46.0113 -139.652 -46.0113 446.479 3.72198 -139.652 3.72198 -514.812 GPRESSURE: 49898500 -145.709 24.5479 27.0006 -87.0013 463.807 -16.4083 -23.0674 10.9463 -454.524 PRESSAVG: 49898500 -41.2456 3.4011 -9.08486 3.4011 30.2207 33.7917 -9.08486 33.7917 -6.7572 GPRESSAVG: 49898500 -41.6966 4.35875 -9.16416 1.42597 30.4616 34.7913 -10.2505 33.1206 -6.18936 TIMING: 49898500 CPU: 108744, 0.00983741/step Wall: 108744, 0.00983741/step, 0.27736 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49898500 1875.1473 10534.5522 6938.9370 82.3930 -81344.4013 752.6436 0.0000 0.0000 24292.5712 -36868.1571 308.7132 -61160.7283 -36691.1834 312.1042 -47.4096 -45.4751 351384.9692 -5.9274 -5.8081 LDB: ============= START OF LOAD BALANCING ============== 108746 LDB: ============== END OF LOAD BALANCING =============== 108746 LDB: =============== DONE WITH MIGRATION ================ 108746 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108747 LDB: Largest compute 95 load 0.043149 is 13.1% of average load 0.330095 LDB: Average compute 0.012421 is 3.8% of average load 0.330095 LDB: TIME 108747 LOAD: AVG 0.330095 MAX 0.358364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108747 LOAD: AVG 0.330095 MAX 0.358364 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108747 LOAD: AVG 0.330095 MAX 0.349596 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108747 LDB: =============== DONE WITH MIGRATION ================ 108747 Info: useSync: 1 useProxySync: 0 PRESSURE: 49899000 196.221 -13.049 186.47 -13.049 208.153 -252.086 186.47 -252.086 242.613 GPRESSURE: 49899000 140.341 29.1177 98.9002 28.6559 218.521 -363.445 120.032 -221.133 305.566 PRESSAVG: 49899000 18.7362 -35.4548 -37.2809 -35.4548 -8.64773 21.1754 -37.2809 21.1754 -28.5103 GPRESSAVG: 49899000 17.8768 -34.3863 -36.6018 -35.2296 -6.73882 23.2031 -36.8439 20.4692 -29.4933 TIMING: 49899000 CPU: 108749, 0.00971128/step Wall: 108749, 0.00971128/step, 0.272455 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49899000 1927.0707 10551.3887 6900.2904 92.5016 -81482.6782 665.4987 0.0000 0.0000 24475.5201 -36870.4081 311.0381 -61345.9282 -36694.6356 311.3505 215.6623 221.4761 350256.8189 -6.1406 -6.1185 PRESSURE: 49899500 -1162.11 210.039 205.576 210.039 -356.972 97.253 205.576 97.253 111.096 GPRESSURE: 49899500 -1219.14 373.21 404.218 213.537 -243.378 151.503 66.1573 110.577 51.4701 PRESSAVG: 49899500 -64.7616 61.4578 -54.8495 61.4578 -24.9515 8.4708 -54.8495 8.4708 12.2195 GPRESSAVG: 49899500 -62.4051 63.6087 -53.7273 60.9242 -26.2782 7.07708 -51.9706 8.86281 11.3358 TIMING: 49899500 CPU: 108754, 0.00973091/step Wall: 108754, 0.00973091/step, 0.271655 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49899500 1875.2054 10499.1409 6911.8444 89.1470 -81414.6103 504.5626 0.0000 0.0000 24558.1597 -36976.5503 312.0883 -61534.7100 -36795.4749 310.9989 -469.3294 -470.3502 351823.9750 -25.8312 -25.7825 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 -244.973 -175.961 -102.551 -175.961 -160.539 381.105 -102.551 381.105 -374.356 GPRESSURE: 49900000 -350.67 -259.62 -145.601 -55.8505 -102.642 290.204 -236.22 356.404 -265.393 PRESSAVG: 49900000 4.39223 -21.8208 -47.202 -21.8208 4.09403 36.2653 -47.202 36.2653 4.30447 GPRESSAVG: 49900000 1.69806 -22.6762 -48.1776 -22.3468 5.65326 36.8926 -49.366 34.2924 4.09546 TIMING: 49900000 CPU: 108759, 0.00974344/step Wall: 108759, 0.00974344/step, 0.270651 hours remaining, 3958.652344 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: 49900000 1876.6557 10486.3497 6911.2463 95.4024 -81745.2923 794.7795 0.0000 0.0000 24198.5820 -37382.2767 307.5187 -61580.8587 -37215.3760 309.7237 -259.9562 -239.5682 350609.5679 4.2636 3.8156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49900000 LDB: ============= START OF LOAD BALANCING ============== 108762 LDB: ============== END OF LOAD BALANCING =============== 108762 LDB: =============== DONE WITH MIGRATION ================ 108762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108762 LDB: Largest compute 98 load 0.043245 is 13.1% of average load 0.329891 LDB: Average compute 0.012453 is 3.8% of average load 0.329891 LDB: TIME 108762 LOAD: AVG 0.329891 MAX 0.351389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108762 LOAD: AVG 0.329891 MAX 0.351389 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108762 LOAD: AVG 0.329891 MAX 0.348817 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108762 LDB: =============== DONE WITH MIGRATION ================ 108762 Info: useSync: 1 useProxySync: 0 PRESSURE: 49900500 -60.6668 -406.05 -10.1179 -406.05 -447.089 -528.887 -10.1179 -528.887 -214.146 GPRESSURE: 49900500 129.995 -507.661 82.6788 -227.628 -549.611 -426.434 -50.8558 -536.749 -197.862 PRESSAVG: 49900500 79.212 -0.313783 -87.774 -0.313783 -51.6155 34.995 -87.774 34.995 -10.3852 GPRESSAVG: 49900500 79.5834 -0.998216 -88.4677 -0.340658 -51.7041 35.3346 -86.2462 36.4691 -10.6773 TIMING: 49900500 CPU: 108764, 0.00974586/step Wall: 108764, 0.00974586/step, 0.269365 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49900500 1883.3092 10543.0525 6865.6680 87.6148 -81727.4100 653.1859 0.0000 0.0000 24223.6717 -37470.9079 307.8376 -61694.5796 -37292.1915 308.9733 -240.6341 -205.8261 349471.5930 5.7371 5.7340 PRESSURE: 49901000 590.667 -336.05 -6.26193 -336.05 719.962 91.7447 -6.26193 91.7447 172.172 GPRESSURE: 49901000 578.494 -287.771 27.067 -343.387 782.66 121.984 29.0663 -12.6601 242.224 PRESSAVG: 49901000 41.8606 -36.9983 -16.5116 -36.9983 -40.4558 -6.76943 -16.5116 -6.76943 5.71048 GPRESSAVG: 49901000 42.1429 -37.6992 -16.9649 -36.7498 -42.3118 -7.00962 -17.7179 -8.74865 3.47829 TIMING: 49901000 CPU: 108768, 0.00975354/step Wall: 108768, 0.00975354/step, 0.268222 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49901000 1926.1692 10335.2841 6908.0872 92.4269 -81662.0818 847.1496 0.0000 0.0000 24211.4539 -37341.5111 307.6823 -61552.9649 -37164.5065 309.3220 494.2670 534.4593 350294.8158 2.3718 1.1031 PRESSURE: 49901500 -198.323 -410.082 153.208 -410.082 59.4538 -61.1341 153.208 -61.1341 382.562 GPRESSURE: 49901500 -146.792 -253.574 195.507 -241.222 15.9949 73.1401 130.392 56.8481 309.18 PRESSAVG: 49901500 -12.0792 -78.9569 -41.0082 -78.9569 -20.239 83.3585 -41.0082 83.3585 -29.978 GPRESSAVG: 49901500 -13.3203 -76.9572 -42.7138 -79.7185 -21.4017 82.4625 -41.5776 83.5859 -28.427 TIMING: 49901500 CPU: 108773, 0.00973447/step Wall: 108773, 0.00973447/step, 0.266346 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49901500 1917.0523 10482.4574 6937.7528 87.1936 -81647.0091 723.6977 0.0000 0.0000 24485.5411 -37013.3143 311.1654 -61498.8554 -36843.6634 309.1745 81.2310 59.4610 350556.9716 -20.7654 -21.0497 LDB: ============= START OF LOAD BALANCING ============== 108777 LDB: ============== END OF LOAD BALANCING =============== 108777 LDB: =============== DONE WITH MIGRATION ================ 108777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108778 LDB: Largest compute 100 load 0.042345 is 12.8% of average load 0.330928 LDB: Average compute 0.012490 is 3.8% of average load 0.330928 LDB: TIME 108778 LOAD: AVG 0.330928 MAX 0.360525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108778 LOAD: AVG 0.330928 MAX 0.360525 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108778 LOAD: AVG 0.330928 MAX 0.350159 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108778 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108778 PRESSURE: 49902000 -389.788 -218.073 -85.9116 -218.073 -279.121 -38.1038 -85.9116 -38.1038 494.376 GPRESSURE: 49902000 -334.434 -155.674 -164.563 -410.617 -352.902 112.286 -193.987 20.1606 554.639 PRESSAVG: 49902000 97.53 -72.3127 24.2299 -72.3127 -57.7895 1.54687 24.2299 1.54687 -3.87625 GPRESSAVG: 49902000 97.2692 -72.4728 25.8331 -73.8303 -55.4032 2.92507 23.7497 1.04058 -3.39956 TIMING: 49902000 CPU: 108778, 0.00970326/step Wall: 108778, 0.00970326/step, 0.264144 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49902000 1934.3833 10513.6925 6963.0715 90.3268 -81531.5777 645.1704 0.0000 0.0000 24402.5890 -36982.3441 310.1113 -61384.9331 -36811.1429 310.7992 -58.1776 -44.2327 350062.9075 11.9547 12.8222 PRESSURE: 49902500 -231.546 321.577 -66.7023 321.577 99.555 58.6296 -66.7023 58.6296 200.543 GPRESSURE: 49902500 -132.143 238.153 -247.014 270.218 153.041 28.8533 -176.808 -73.929 104.118 PRESSAVG: 49902500 7.50638 -26.2142 -26.3389 -26.2142 15.4064 -15.8266 -26.3389 -15.8266 34.723 GPRESSAVG: 49902500 7.73851 -25.4865 -24.7159 -24.5394 16.4436 -15.7129 -27.3692 -16.2649 34.0634 TIMING: 49902500 CPU: 108783, 0.00968767/step Wall: 108783, 0.00968766/step, 0.262374 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49902500 1915.0408 10357.3886 6836.4330 90.0387 -81563.9187 699.6774 0.0000 0.0000 24393.6662 -37271.6740 309.9979 -61665.3402 -37099.9966 309.9844 22.8506 41.6722 350159.9280 19.2119 19.4152 PRESSURE: 49903000 85.6604 90.0901 45.9339 90.0901 62.7367 408.471 45.9339 408.471 -27.0752 GPRESSURE: 49903000 8.31105 -25.0247 -27.4228 -66.293 285.882 409.783 -81.223 479.488 -149.555 PRESSAVG: 49903000 12.9555 36.287 54.7738 36.287 -46.1441 20.8853 54.7738 20.8853 16.7255 GPRESSAVG: 49903000 11.8444 36.7696 55.1449 35.1586 -46.6688 21.1897 54.4047 20.2225 15.5406 TIMING: 49903000 CPU: 108788, 0.00971355/step Wall: 108788, 0.00971355/step, 0.261726 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49903000 1892.0318 10413.4925 6887.2545 89.9168 -81484.8580 691.6516 0.0000 0.0000 24412.1909 -37098.3198 310.2333 -61510.5107 -36919.2928 309.6463 40.4406 48.2125 350833.6787 -5.4877 -6.4279 LDB: ============= START OF LOAD BALANCING ============== 108793 LDB: ============== END OF LOAD BALANCING =============== 108793 LDB: =============== DONE WITH MIGRATION ================ 108793 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108793 LDB: Largest compute 95 load 0.043794 is 13.2% of average load 0.330761 LDB: Average compute 0.012467 is 3.8% of average load 0.330761 LDB: TIME 108793 LOAD: AVG 0.330761 MAX 0.355482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108793 LOAD: AVG 0.330761 MAX 0.355482 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108793 LOAD: AVG 0.330761 MAX 0.350356 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108793 LDB: =============== DONE WITH MIGRATION ================ 108793 Info: useSync: 1 useProxySync: 0 PRESSURE: 49903500 -748.03 -148.502 0.759051 -148.502 -229.52 337.856 0.759051 337.856 70.3516 GPRESSURE: 49903500 -658.536 -263.968 32.2237 -143.206 -138.454 417.588 -179.586 166.977 -61.4378 PRESSAVG: 49903500 -18.4206 17.691 35.3465 17.691 32.6089 36.3639 35.3465 36.3639 -0.078354 GPRESSAVG: 49903500 -18.6589 17.3121 34.6276 19.0087 32.0172 37.9146 36.0103 35.9581 0.34512 TIMING: 49903500 CPU: 108793, 0.00973323/step Wall: 108793, 0.00973323/step, 0.260905 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49903500 1934.4566 10437.2266 6933.6528 93.8735 -81155.3170 482.5651 0.0000 0.0000 24369.2283 -36904.3141 309.6873 -61273.5424 -36730.1550 311.1621 -302.3994 -286.1427 350443.5490 4.7033 4.5678 PRESSURE: 49904000 -684.259 76.2202 65.3248 76.2202 -188.057 325.777 65.3248 325.777 -216.684 GPRESSURE: 49904000 -459.604 63.7986 32.8647 112.257 -245.244 278.026 107.712 227.559 -360.827 PRESSAVG: 49904000 -7.66898 1.72879 -36.6485 1.72879 11.6631 16.2507 -36.6485 16.2507 34.2579 GPRESSAVG: 49904000 -8.79179 1.10993 -36.3679 0.987604 12.8336 15.2626 -34.4724 17.8906 32.4882 TIMING: 49904000 CPU: 108798, 0.0097655/step Wall: 108798, 0.0097655/step, 0.260413 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49904000 1877.7996 10595.7925 6946.5005 91.4865 -81443.2941 493.9482 0.0000 0.0000 24477.1635 -36960.6034 311.0590 -61437.7669 -36783.4588 311.0784 -363.0003 -355.2251 350412.8327 12.7507 12.1767 PRESSURE: 49904500 672.166 43.3736 78.2286 43.3736 140.133 221.474 78.2286 221.474 653.259 GPRESSURE: 49904500 573.318 81.4906 -19.5689 29.825 268.985 257.176 156.965 155.146 670.522 PRESSAVG: 49904500 7.95433 -4.36358 -16.5175 -4.36358 -22.5269 21.3314 -16.5175 21.3314 -3.90263 GPRESSAVG: 49904500 7.14102 -3.29348 -16.0187 -3.56337 -22.6365 20.6616 -16.604 19.6459 -2.52374 TIMING: 49904500 CPU: 108802, 0.00979087/step Wall: 108802, 0.00979087/step, 0.25973 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49904500 1885.8954 10388.3888 6900.5250 95.2752 -81763.0108 839.3530 0.0000 0.0000 24561.1336 -37092.4399 312.1261 -61653.5735 -36911.6502 310.0330 488.5191 504.2747 349458.8963 -6.1584 -6.0064 LDB: ============= START OF LOAD BALANCING ============== 108809 LDB: ============== END OF LOAD BALANCING =============== 108809 LDB: =============== DONE WITH MIGRATION ================ 108809 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108809 LDB: Largest compute 95 load 0.043710 is 13.2% of average load 0.330653 LDB: Average compute 0.012423 is 3.8% of average load 0.330653 LDB: TIME 108809 LOAD: AVG 0.330653 MAX 0.35725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108809 LOAD: AVG 0.330653 MAX 0.35725 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108809 LOAD: AVG 0.330653 MAX 0.348113 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108809 LDB: =============== DONE WITH MIGRATION ================ 108809 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 128.255 -142.81 196.468 -142.81 50.426 160.97 196.468 160.97 92.23 GPRESSURE: 49905000 206.072 -188.872 86.3022 -243.498 -13.0785 146.338 352.826 273.007 130.64 PRESSAVG: 49905000 -12.6384 11.7329 34.1782 11.7329 3.61515 -30.5354 34.1782 -30.5354 -13.2628 GPRESSAVG: 49905000 -14.8669 9.55471 34.3399 13.4081 4.03791 -31.2454 34.5591 -26.6637 -14.0277 TIMING: 49905000 CPU: 108807, 0.0098216/step Wall: 108807, 0.0098216/step, 0.259181 hours remaining, 3958.652344 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: 49905000 1946.8863 10453.5323 6917.9244 93.4010 -81777.0320 815.2011 0.0000 0.0000 24406.3673 -37143.7195 310.1593 -61550.0868 -36951.8913 309.7748 90.3037 107.8778 350710.7918 -7.4287 -8.2856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49905000 PRESSURE: 49905500 36.9215 -36.7293 -377.766 -36.7293 137.172 72.931 -377.766 72.931 -342.785 GPRESSURE: 49905500 109.446 -71.5508 -331.077 -81.0906 205.44 115.762 -285.623 189.675 -439.522 PRESSAVG: 49905500 22.971 17.1822 24.7575 17.1822 25.174 20.7482 24.7575 20.7482 -40.6339 GPRESSAVG: 49905500 24.3239 16.4948 23.1411 17.9878 24.5647 22.1215 25.6953 21.315 -42.1095 TIMING: 49905500 CPU: 108812, 0.00978083/step Wall: 108812, 0.00978083/step, 0.256747 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49905500 1912.6070 10513.4324 6881.1055 88.6158 -81473.4811 627.1826 0.0000 0.0000 24326.1444 -37124.3934 309.1398 -61450.5379 -36947.2076 309.7397 -56.2304 -41.5454 350870.9659 2.5037 2.2597 PRESSURE: 49906000 86.8236 -41.3285 -121.706 -41.3285 -100.827 218.205 -121.706 218.205 184.188 GPRESSURE: 49906000 93.7082 -82.4216 -354.294 -34.523 -79.2936 276.942 -48.272 241.856 255.367 PRESSAVG: 49906000 14.6371 40.1976 -59.0015 40.1976 -38.1259 -17.3543 -59.0015 -17.3543 -6.93535 GPRESSAVG: 49906000 13.4748 41.1244 -58.4007 42.7691 -37.1813 -19.2216 -61.1589 -17.7128 -5.50775 TIMING: 49906000 CPU: 108817, 0.00973307/step Wall: 108817, 0.00973307/step, 0.254141 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49906000 1872.5255 10522.0376 6886.8353 76.9608 -81430.5108 542.1022 0.0000 0.0000 24618.8860 -36911.1634 312.8600 -61530.0494 -36728.9055 311.0740 56.7283 89.9272 349834.6491 -10.1414 -9.7381 PRESSURE: 49906500 30.5318 66.1105 -132.947 66.1105 -385.454 -116.179 -132.947 -116.179 389.745 GPRESSURE: 49906500 67.8765 56.7326 -81.6868 56.3771 -189.457 46.6525 -162.466 -87.6472 231.249 PRESSAVG: 49906500 -13.4483 43.548 -54.2906 43.548 -14.1582 25.1509 -54.2906 25.1509 -0.147514 GPRESSAVG: 49906500 -13.6085 42.8035 -55.129 44.4949 -14.9875 25.3214 -54.6311 26.8916 0.197613 TIMING: 49906500 CPU: 108822, 0.00968171/step Wall: 108822, 0.00968171/step, 0.251456 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49906500 1906.7430 10278.9047 6870.9800 81.4003 -81468.8939 670.6997 0.0000 0.0000 24550.2978 -37109.8685 311.9884 -61660.1663 -36936.1027 310.2285 11.6078 36.5563 350201.1077 -9.2513 -9.4661 LDB: ============= START OF LOAD BALANCING ============== 108824 LDB: ============== END OF LOAD BALANCING =============== 108824 LDB: =============== DONE WITH MIGRATION ================ 108824 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108825 LDB: Largest compute 95 load 0.045917 is 13.9% of average load 0.330927 LDB: Average compute 0.012435 is 3.8% of average load 0.330927 LDB: TIME 108825 LOAD: AVG 0.330927 MAX 0.353704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108825 LOAD: AVG 0.330927 MAX 0.353704 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108825 LOAD: AVG 0.330927 MAX 0.349928 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108825 LDB: =============== DONE WITH MIGRATION ================ 108825 Info: useSync: 1 useProxySync: 0 PRESSURE: 49907000 238.801 145.721 298.61 145.721 778.726 122.536 298.61 122.536 469.282 GPRESSURE: 49907000 283.066 93.6642 398.302 135.331 596.592 157.798 371.952 196.887 584.473 PRESSAVG: 49907000 30.3638 45.224 40.8449 45.224 3.6063 -9.47375 40.8449 -9.47375 -21.4012 GPRESSAVG: 49907000 30.3213 45.7772 41.5552 45.4161 3.15131 -9.40358 39.8968 -7.80451 -23.6595 TIMING: 49907000 CPU: 108827, 0.00976052/step Wall: 108827, 0.00976052/step, 0.252147 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49907000 1927.4712 10544.8330 6876.5099 81.4005 -81370.3939 623.3611 0.0000 0.0000 24420.1462 -36896.6720 310.3344 -61316.8182 -36714.9179 310.6883 495.6030 488.0440 349900.2538 4.1896 3.2710 PRESSURE: 49907500 275.81 -56.3027 -353.361 -56.3027 659.462 -76.2415 -353.361 -76.2415 92.3048 GPRESSURE: 49907500 563.756 12.6485 -381.631 -141.223 670.163 -41.0486 -369.704 -163.058 -135.769 PRESSAVG: 49907500 19.338 33.7403 -50.1491 33.7403 -15.9797 3.36442 -50.1491 3.36442 -14.8672 GPRESSAVG: 49907500 18.0313 34.0219 -50.917 32.65 -15.879 4.23618 -52.9926 2.58602 -14.225 TIMING: 49907500 CPU: 108832, 0.00970359/step Wall: 108832, 0.0097036/step, 0.249329 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49907500 1843.7263 10507.9099 6889.9202 85.8897 -81477.8890 728.2350 0.0000 0.0000 24421.2799 -37000.9280 310.3488 -61422.2079 -36815.5245 310.6128 342.5257 366.0500 352376.4378 -3.8363 -4.0242 PRESSURE: 49908000 -130.293 -26.6889 -243.508 -26.6889 169.206 -228.507 -243.508 -228.507 390.204 GPRESSURE: 49908000 -21.9419 -26.4267 -242.721 -252.897 224.187 -130.13 -170.026 -73.4582 273.54 PRESSAVG: 49908000 -10.7466 21.3311 -16.6533 21.3311 52.1566 -17.7922 -16.6533 -17.7922 -7.25684 GPRESSAVG: 49908000 -10.4821 19.1348 -16.8926 20.9332 53.6708 -18.8861 -15.2664 -17.0884 -6.62166 TIMING: 49908000 CPU: 108837, 0.00976562/step Wall: 108837, 0.00976562/step, 0.249566 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49908000 1893.5841 10519.3329 6930.5245 81.2360 -81412.3852 585.3475 0.0000 0.0000 24595.7099 -36806.6504 312.5655 -61402.3603 -36632.1533 310.8858 143.0392 158.5952 350750.6055 11.3844 12.1890 LDB: ============= START OF LOAD BALANCING ============== 108840 LDB: ============== END OF LOAD BALANCING =============== 108840 LDB: =============== DONE WITH MIGRATION ================ 108840 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108840 LDB: Largest compute 95 load 0.043571 is 13.2% of average load 0.331049 LDB: Average compute 0.012463 is 3.8% of average load 0.331049 LDB: TIME 108840 LOAD: AVG 0.331049 MAX 0.352748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108840 LOAD: AVG 0.331049 MAX 0.352748 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108840 LOAD: AVG 0.331049 MAX 0.350571 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108840 LDB: =============== DONE WITH MIGRATION ================ 108840 Info: useSync: 1 useProxySync: 0 PRESSURE: 49908500 -439.186 172.244 -38.8558 172.244 -61.0985 -312.295 -38.8558 -312.295 -892.215 GPRESSURE: 49908500 -388.8 153.842 14.8669 250.767 -23.8425 -270.985 5.86413 -194.602 -893.308 PRESSAVG: 49908500 8.32044 8.64719 -63.4465 8.64719 12.0994 49.2228 -63.4465 49.2228 -28.1872 GPRESSAVG: 49908500 8.03271 6.98825 -62.312 9.78744 10.8833 49.9579 -64.4753 49.0392 -24.7805 TIMING: 49908500 CPU: 108841, 0.00973072/step Wall: 108841, 0.00973072/step, 0.247323 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49908500 1913.4094 10406.5297 6889.9813 99.7901 -81557.9508 692.1750 0.0000 0.0000 24480.1279 -37075.9373 311.0967 -61556.0652 -36898.7482 310.8115 -464.1663 -435.3169 350432.2656 -2.5891 -1.9548 PRESSURE: 49909000 124.475 119.212 -222.638 119.212 -17.4465 -210.159 -222.638 -210.159 -71.8536 GPRESSURE: 49909000 48.0446 -11.965 -256.457 175.868 -94.1119 -193.047 -35.8861 -41.0243 128.79 PRESSAVG: 49909000 -53.0933 22.8055 -10.149 22.8055 13.8208 5.7013 -10.149 5.7013 -3.81309 GPRESSAVG: 49909000 -54.2992 24.3268 -9.34714 22.5001 14.6887 7.03738 -11.782 4.38898 -3.31035 TIMING: 49909000 CPU: 108846, 0.00974251/step Wall: 108846, 0.00974251/step, 0.246269 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49909000 1860.3798 10406.6932 6870.3858 95.5105 -80976.4982 381.9328 0.0000 0.0000 24350.5138 -37011.0823 309.4495 -61361.5960 -36820.2859 310.0796 11.7251 27.5741 351124.5824 -14.3619 -14.3070 PRESSURE: 49909500 396.195 209.306 89.5367 209.306 -184.157 -40.9002 89.5367 -40.9002 -101.339 GPRESSURE: 49909500 328.291 86.4819 235.021 -47.8467 -190.932 -122.847 119.621 -104.847 38.7176 PRESSAVG: 49909500 -1.29249 -16.1025 -42.7554 -16.1025 21.9498 -18.3803 -42.7554 -18.3803 -0.485758 GPRESSAVG: 49909500 -1.92176 -16.7108 -42.2877 -15.1221 20.9672 -19.8268 -42.6587 -18.159 -1.95201 TIMING: 49909500 CPU: 108851, 0.00973909/step Wall: 108851, 0.00973909/step, 0.24483 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49909500 1940.0540 10464.8852 6902.5567 96.0506 -81428.9321 475.7600 0.0000 0.0000 24354.4215 -37195.2040 309.4992 -61549.6255 -37028.5145 309.4435 36.8998 58.6920 350122.8862 6.7239 5.6978 LDB: ============= START OF LOAD BALANCING ============== 108855 LDB: ============== END OF LOAD BALANCING =============== 108855 LDB: =============== DONE WITH MIGRATION ================ 108855 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108856 LDB: Largest compute 2515 load 0.041851 is 12.7% of average load 0.329657 LDB: Average compute 0.012448 is 3.8% of average load 0.329657 LDB: TIME 108856 LOAD: AVG 0.329657 MAX 0.35813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108856 LOAD: AVG 0.329657 MAX 0.35813 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108856 LOAD: AVG 0.329657 MAX 0.348085 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108856 LDB: =============== DONE WITH MIGRATION ================ 108856 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 546.089 35.5851 -205.87 35.5851 246.256 -93.7521 -205.87 -93.7521 213.496 GPRESSURE: 49910000 549.65 43.83 -161.275 -7.06088 279.812 26.7078 -190.823 -75.6019 304.628 PRESSAVG: 49910000 17.1296 1.57682 -27.7087 1.57682 -1.86092 -11.5716 -27.7087 -11.5716 1.65486 GPRESSAVG: 49910000 17.0507 3.68413 -27.1375 0.776402 -1.08831 -12.3599 -27.9379 -12.2795 3.10135 TIMING: 49910000 CPU: 108856, 0.00988203/step Wall: 108856, 0.00988203/step, 0.247051 hours remaining, 3958.652344 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: 49910000 1914.2565 10534.8247 6898.2117 88.7548 -81700.8250 693.9985 0.0000 0.0000 24289.1019 -37281.6770 308.6691 -61570.7789 -37111.1553 309.6328 335.2803 378.0299 350312.9393 5.6412 6.3546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49910000 PRESSURE: 49910500 226.884 -168.713 68.3156 -168.713 128.893 -282.161 68.3156 -282.161 -298.102 GPRESSURE: 49910500 300.098 -15.374 32.3186 -223.565 234.769 -280.431 35.6533 -332.131 -343.145 PRESSAVG: 49910500 20.2513 -24.2103 -34.279 -24.2103 -28.5833 -30.4147 -34.279 -30.4147 -1.36427 GPRESSAVG: 49910500 18.8101 -23.7508 -33.8124 -25.2712 -27.3103 -31.7559 -30.7394 -31.0228 1.03156 TIMING: 49910500 CPU: 108861, 0.00984992/step Wall: 108861, 0.00984992/step, 0.24488 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49910500 1948.7245 10405.3682 6906.8954 102.6387 -81487.4597 814.3238 0.0000 0.0000 24112.8087 -37196.7005 306.4287 -61309.5092 -37026.3514 309.7592 19.2252 63.9072 350737.9519 -3.2321 -2.4896 PRESSURE: 49911000 469.469 -278.151 -20.4553 -278.151 221.798 414.392 -20.4553 414.392 268.854 GPRESSURE: 49911000 374.041 -216.43 -106.4 -232.556 297.682 438.034 82.5815 323.352 309.529 PRESSAVG: 49911000 52.5715 1.07024 -0.160301 1.07024 -42.1711 17.8184 -0.160301 17.8184 13.0238 GPRESSAVG: 49911000 54.4012 0.520987 -1.93727 2.45804 -42.2822 17.2595 -0.0780821 18.6542 12.252 TIMING: 49911000 CPU: 108866, 0.00972215/step Wall: 108866, 0.00972215/step, 0.240353 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49911000 1876.6103 10343.3876 6879.9143 94.3604 -81359.4542 717.7481 0.0000 0.0000 24351.0287 -37096.4048 309.4560 -61447.4336 -36908.6905 309.2401 320.0405 327.0842 350050.2816 7.8081 8.1237 LDB: ============= START OF LOAD BALANCING ============== 108871 LDB: ============== END OF LOAD BALANCING =============== 108871 LDB: =============== DONE WITH MIGRATION ================ 108871 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108871 LDB: Largest compute 100 load 0.044461 is 13.5% of average load 0.329368 LDB: Average compute 0.012427 is 3.8% of average load 0.329368 LDB: TIME 108871 LOAD: AVG 0.329368 MAX 0.357189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108871 LOAD: AVG 0.329368 MAX 0.357189 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108871 LOAD: AVG 0.329368 MAX 0.347996 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108871 LDB: =============== DONE WITH MIGRATION ================ 108871 Info: useSync: 1 useProxySync: 0 PRESSURE: 49911500 -286.569 321.979 232.283 321.979 385.799 -13.6831 232.283 -13.6831 49.032 GPRESSURE: 49911500 -244.999 224.616 93.7501 246.11 408.94 -16.7975 214.903 190.204 -5.83966 PRESSAVG: 49911500 40.1703 5.67559 6.96388 5.67559 3.70612 -9.23981 6.96388 -9.23981 -9.09555 GPRESSAVG: 49911500 40.1842 5.25552 8.48818 4.45392 2.99872 -8.616 5.31177 -9.67087 -9.68837 TIMING: 49911500 CPU: 108871, 0.00978979/step Wall: 108871, 0.00978979/step, 0.240666 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49911500 1922.0887 10371.3959 6923.4319 90.9461 -81268.7317 589.5728 0.0000 0.0000 24349.1041 -37022.1923 309.4316 -61371.2964 -36844.2211 309.5733 49.4207 52.7003 352418.4631 11.5936 11.1649 PRESSURE: 49912000 46.6665 -152.703 231.919 -152.703 -145.964 -110.8 231.919 -110.8 127.913 GPRESSURE: 49912000 27.4053 30.1513 250.858 -111.138 -135.182 -54.0278 277.349 98.023 182.157 PRESSAVG: 49912000 58.6327 38.3585 4.98887 38.3585 -47.5066 22.1861 4.98887 22.1861 -8.24579 GPRESSAVG: 49912000 56.9395 37.5934 4.57749 40.0807 -47.6742 21.6868 5.25573 23.0818 -8.76932 TIMING: 49912000 CPU: 108876, 0.00968782/step Wall: 108876, 0.00968782/step, 0.236813 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49912000 1931.3795 10354.3553 6921.2377 90.5751 -81658.1908 653.3611 0.0000 0.0000 24312.2950 -37394.9870 308.9638 -61707.2820 -37225.0331 308.6301 9.5386 24.7936 350468.6423 0.9601 0.1653 PRESSURE: 49912500 219.937 -361.739 -88.3508 -361.739 170.034 8.29959 -88.3508 8.29959 63.7573 GPRESSURE: 49912500 214.632 -266.641 -55.9972 -265.549 112.837 -2.80967 -38.6034 271.887 151.405 PRESSAVG: 49912500 34.1895 13.5361 -4.61172 13.5361 -32.8327 52.8113 -4.61172 52.8113 -23.8228 GPRESSAVG: 49912500 33.7794 14.2866 -4.9202 13.6075 -33.0469 55.1385 -3.52922 51.2199 -24.4934 TIMING: 49912500 CPU: 108881, 0.00974926/step Wall: 108881, 0.00974926/step, 0.236961 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49912500 1878.9986 10462.8234 6958.3023 81.2351 -81586.6297 913.9369 0.0000 0.0000 24401.4319 -36889.9014 310.0966 -61291.3333 -36714.9495 309.0777 151.2427 159.6248 351830.7455 -7.4887 -7.9203 LDB: ============= START OF LOAD BALANCING ============== 108887 LDB: ============== END OF LOAD BALANCING =============== 108887 LDB: =============== DONE WITH MIGRATION ================ 108887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108887 LDB: Largest compute 2522 load 0.042587 is 13.0% of average load 0.328468 LDB: Average compute 0.012399 is 3.8% of average load 0.328468 LDB: TIME 108887 LOAD: AVG 0.328468 MAX 0.358169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108887 LOAD: AVG 0.328468 MAX 0.358169 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108887 LOAD: AVG 0.328468 MAX 0.347268 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108887 LDB: =============== DONE WITH MIGRATION ================ 108887 Info: useSync: 1 useProxySync: 0 PRESSURE: 49913000 132.008 197.617 213.642 197.617 160.367 163.994 213.642 163.994 459.975 GPRESSURE: 49913000 243.567 193.647 156.354 191.394 149.661 74.9951 529.285 68.1291 401.615 PRESSAVG: 49913000 -10.4459 42.4415 16.7702 42.4415 -36.3195 -9.70564 16.7702 -9.70564 -11.288 GPRESSAVG: 49913000 -9.61005 41.0667 16.205 41.4852 -35.9745 -11.4341 16.8986 -9.8269 -12.9116 TIMING: 49913000 CPU: 108885, 0.00974366/step Wall: 108885, 0.00974366/step, 0.235472 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49913000 1877.1621 10418.1579 6925.4335 95.2791 -81121.8397 742.1846 0.0000 0.0000 24555.7002 -36507.9222 312.0570 -61063.6224 -36331.6885 311.2592 250.7829 264.9475 352698.5275 -19.3512 -19.4987 PRESSURE: 49913500 -453.983 160.261 506.623 160.261 -550.683 -84.2394 506.623 -84.2394 -411.28 GPRESSURE: 49913500 -447.427 161.771 578.588 90.5533 -467.246 -73.5848 378.189 -322.188 -437.212 PRESSAVG: 49913500 3.63208 40.8284 -31.7191 40.8284 17.6665 -28.4125 -31.7191 -28.4125 -14.6331 GPRESSAVG: 49913500 4.8327 43.7651 -31.6136 41.3283 14.9117 -27.395 -34.4813 -25.6224 -12.6943 TIMING: 49913500 CPU: 108890, 0.00973964/step Wall: 108890, 0.00973964/step, 0.234022 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49913500 1916.0137 10565.0277 6964.1606 84.2137 -81006.0724 372.9981 0.0000 0.0000 24370.1909 -36733.4677 309.6996 -61103.6586 -36558.6237 311.6707 -471.9821 -450.6283 350549.3452 2.2218 2.3500 PRESSURE: 49914000 -8.26288 -82.102 158.036 -82.102 -151.877 -116.186 158.036 -116.186 -99.6009 GPRESSURE: 49914000 -110.086 -118.174 216.357 20.6664 -77.1068 -144.196 150.807 -34.7397 -57.2465 PRESSAVG: 49914000 27.1985 10.556 7.59711 10.556 -16.2208 -62.101 7.59711 -62.101 -2.49581 GPRESSAVG: 49914000 26.0642 12.113 6.27635 10.6249 -14.1531 -62.9203 7.60657 -60.6005 -2.62777 TIMING: 49914000 CPU: 108895, 0.0097142/step Wall: 108895, 0.0097142/step, 0.232061 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49914000 1923.8540 10495.8647 6961.0745 88.1627 -81123.2898 604.7290 0.0000 0.0000 24554.6770 -36494.9279 312.0440 -61049.6049 -36317.1345 311.7074 -86.5803 -81.4798 351207.0518 2.8273 3.0944 PRESSURE: 49914500 76.5955 122.183 116.868 122.183 -531.565 44.5539 116.868 44.5539 -507.373 GPRESSURE: 49914500 -144.9 10.503 79.6172 124.427 -424.545 2.39521 33.4334 18.1202 -388.762 PRESSAVG: 49914500 36.9798 2.84573 0.818965 2.84573 7.68831 0.231776 0.818965 0.231776 6.30562 GPRESSAVG: 49914500 37.9861 3.19536 1.51618 2.37197 6.38381 1.05453 -0.846498 -1.12065 6.23615 TIMING: 49914500 CPU: 108900, 0.00962776/step Wall: 108900, 0.00962776/step, 0.228659 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49914500 1950.1974 10576.4079 6885.4803 80.3985 -81091.7814 596.4341 0.0000 0.0000 24468.9742 -36533.8890 310.9549 -61002.8632 -36353.7870 312.1796 -320.7810 -319.4023 352289.7019 16.9912 16.8687 LDB: ============= START OF LOAD BALANCING ============== 108902 LDB: ============== END OF LOAD BALANCING =============== 108902 LDB: =============== DONE WITH MIGRATION ================ 108902 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108903 LDB: Largest compute 100 load 0.044370 is 13.4% of average load 0.331786 LDB: Average compute 0.012441 is 3.7% of average load 0.331786 LDB: TIME 108903 LOAD: AVG 0.331786 MAX 0.356333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108903 LOAD: AVG 0.331786 MAX 0.356333 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108903 LOAD: AVG 0.331786 MAX 0.351483 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108903 LDB: =============== DONE WITH MIGRATION ================ 108903 Info: useSync: 1 useProxySync: 0 PRESSURE: 49915000 -394.822 223.896 149.673 223.896 41.2197 626.118 149.673 626.118 -44.2396 GPRESSURE: 49915000 -529.53 286.17 176.053 108.41 109.476 452.218 186.401 389.019 39.1087 PRESSAVG: 49915000 20.2043 10.9784 2.95744 10.9784 25.0954 -54.5037 2.95744 -54.5037 15.6054 GPRESSAVG: 49915000 18.928 11.5465 4.78768 11.1066 24.6035 -54.5966 3.66036 -53.4054 17.6045 TIMING: 49915000 CPU: 108905, 0.00968009/step Wall: 108905, 0.00968009/step, 0.228558 hours remaining, 3958.652344 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: 49915000 1942.4742 10447.5461 6944.5176 87.7056 -81340.6880 692.7340 0.0000 0.0000 24520.6661 -36705.0444 311.6118 -61225.7105 -36523.4339 312.7331 -132.6140 -126.9817 351887.6238 20.3017 20.3787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49915000 WRITING COORDINATES TO DCD FILE AT STEP 49915000 WRITING COORDINATES TO RESTART FILE AT STEP 49915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49915500 131.382 -254.284 -57.1214 -254.284 199.99 -515.301 -57.1214 -515.301 -107.532 GPRESSURE: 49915500 18.0595 -84.409 134.309 -194.858 251.929 -547.517 -139.82 -514.408 -102.884 PRESSAVG: 49915500 26.903 -60.0981 -11.0799 -60.0981 0.772742 -38.6634 -11.0799 -38.6634 -6.86928 GPRESSAVG: 49915500 26.6775 -58.8323 -9.98254 -59.3913 0.622247 -38.7538 -10.9624 -37.3334 -6.11356 TIMING: 49915500 CPU: 108910, 0.00983295/step Wall: 108910, 0.00983295/step, 0.230801 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49915500 1933.9181 10430.4480 6852.1316 82.8426 -81220.6246 460.9445 0.0000 0.0000 24652.1785 -36808.1614 313.2831 -61460.3399 -36636.6044 311.6670 74.6132 55.7016 350303.5588 6.9355 7.0621 PRESSURE: 49916000 226.723 -197.099 174.916 -197.099 -154.879 7.06967 174.916 7.06967 -516.792 GPRESSURE: 49916000 212.932 -128.957 199.441 -102.39 -111.925 -81.0221 76.6236 -23.9276 -479.084 PRESSAVG: 49916000 -10.7972 5.04536 -17.8855 5.04536 -5.62846 25.6199 -17.8855 25.6199 0.605983 GPRESSAVG: 49916000 -9.59026 4.43259 -19.5378 6.50887 -5.38463 26.9507 -15.2034 26.1679 1.47143 TIMING: 49916000 CPU: 108915, 0.00973042/step Wall: 108915, 0.00973043/step, 0.227043 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49916000 1985.2178 10471.9631 6900.6418 94.3904 -81450.5140 716.4622 0.0000 0.0000 24385.4444 -36896.3944 309.8934 -61281.8387 -36729.2905 310.8678 -148.3160 -126.0257 351302.6929 -5.2732 -4.5012 LDB: ============= START OF LOAD BALANCING ============== 108918 LDB: ============== END OF LOAD BALANCING =============== 108918 LDB: =============== DONE WITH MIGRATION ================ 108918 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108918 LDB: Largest compute 100 load 0.046417 is 14.0% of average load 0.331036 LDB: Average compute 0.012439 is 3.8% of average load 0.331036 LDB: TIME 108918 LOAD: AVG 0.331036 MAX 0.357005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108918 LOAD: AVG 0.331036 MAX 0.357005 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108918 LOAD: AVG 0.331036 MAX 0.349956 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108918 LDB: =============== DONE WITH MIGRATION ================ 108918 Info: useSync: 1 useProxySync: 0 PRESSURE: 49916500 -435.75 -600.461 -214.079 -600.461 5.15173 122.746 -214.079 122.746 305.512 GPRESSURE: 49916500 -222.228 -644.314 -222.819 -565.008 -118.924 19.7426 -66.2492 220.166 318.676 PRESSAVG: 49916500 33.7962 -38.4049 -4.51612 -38.4049 2.86575 -19.9794 -4.51612 -19.9794 12.143 GPRESSAVG: 49916500 34.3864 -40.4047 -4.21808 -39.2263 5.23634 -19.3245 -4.36175 -18.319 11.1676 TIMING: 49916500 CPU: 108919, 0.00974782/step Wall: 108919, 0.00974782/step, 0.226095 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49916500 1940.9504 10461.2753 6980.9055 75.3584 -81323.7690 522.1544 0.0000 0.0000 24390.8099 -36952.3152 309.9616 -61343.1251 -36788.6041 311.1918 -41.6957 -7.4920 349159.0329 16.2683 16.9301 PRESSURE: 49917000 -413.407 47.907 116.302 47.907 -295.417 289.896 116.302 289.896 -544.162 GPRESSURE: 49917000 -376.449 162.58 135.064 90.49 -340.614 197.6 -9.84462 192.913 -494.964 PRESSAVG: 49917000 30.5584 -62.3048 13.0139 -62.3048 16.4115 40.6183 13.0139 40.6183 30.0929 GPRESSAVG: 49917000 32.5279 -61.0917 13.1868 -62.9238 18.0868 41.3651 14.2518 41.2348 29.9502 TIMING: 49917000 CPU: 108924, 0.00964844/step Wall: 108924, 0.00964844/step, 0.22245 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49917000 1916.0546 10420.1059 6901.9181 92.0518 -81261.6743 445.8527 0.0000 0.0000 24479.6642 -37006.0270 311.0908 -61485.6912 -36822.3286 310.1411 -417.6621 -404.0090 350010.7050 25.6876 26.8550 PRESSURE: 49917500 -533.828 -123.235 -146.858 -123.235 -30.2005 283.679 -146.858 283.679 537.34 GPRESSURE: 49917500 -497.234 -20.556 -150.4 -208.071 156.986 358.196 -40.0722 442.38 356.378 PRESSAVG: 49917500 -13.6756 -14.7017 62.0276 -14.7017 43.7236 -19.9755 62.0276 -19.9755 -3.41963 GPRESSAVG: 49917500 -13.9918 -15.6946 62.418 -14.4357 44.2237 -20.3788 60.9788 -19.5219 -3.70787 TIMING: 49917500 CPU: 108929, 0.00969694/step Wall: 108929, 0.00969694/step, 0.222221 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49917500 1881.5312 10337.3906 6918.8079 82.7522 -81551.9101 590.7864 0.0000 0.0000 24499.2544 -37241.3874 311.3397 -61740.6418 -37070.7812 309.6524 -8.8962 5.3765 350279.4972 8.8761 8.8413 LDB: ============= START OF LOAD BALANCING ============== 108933 LDB: ============== END OF LOAD BALANCING =============== 108933 LDB: =============== DONE WITH MIGRATION ================ 108933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108934 LDB: Largest compute 2612 load 0.043734 is 13.2% of average load 0.330234 LDB: Average compute 0.012489 is 3.8% of average load 0.330234 LDB: TIME 108934 LOAD: AVG 0.330234 MAX 0.349467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108934 LOAD: AVG 0.330234 MAX 0.349467 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108934 LOAD: AVG 0.330234 MAX 0.349467 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108934 LDB: =============== DONE WITH MIGRATION ================ 108934 Info: useSync: 1 useProxySync: 0 PRESSURE: 49918000 18.6644 -11.7796 344.187 -11.7796 -395.592 8.70393 344.187 8.70393 565.489 GPRESSURE: 49918000 37.9689 167.448 362.039 28.3524 -180.743 -54.0812 274.51 -13.8946 427.716 PRESSAVG: 49918000 -3.70724 -53.1552 58.4694 -53.1552 40.8096 79.618 58.4694 79.618 33.1295 GPRESSAVG: 49918000 -2.52649 -50.3167 57.1623 -54.9202 40.1239 79.9613 58.5988 79.2973 35.2266 TIMING: 49918000 CPU: 108934, 0.00963895/step Wall: 108934, 0.00963895/step, 0.219554 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49918000 1907.6177 10457.2295 6946.4729 95.7417 -81652.4491 712.1968 0.0000 0.0000 24643.2166 -36889.9740 313.1692 -61533.1906 -36703.7213 310.5102 62.8538 94.9806 350548.6465 23.4106 24.2747 PRESSURE: 49918500 296.012 -159.709 102.602 -159.709 706.346 -79.9528 102.602 -79.9528 197.698 GPRESSURE: 49918500 396.377 -31.6531 -109.658 -101.192 491.836 34.3869 319.172 0.439391 328.939 PRESSAVG: 49918500 7.29834 29.2697 5.33553 29.2697 29.2361 20.0984 5.33553 20.0984 -7.2904 GPRESSAVG: 49918500 7.09429 28.8065 5.68723 28.7269 29.715 20.2547 7.00931 22.5658 -7.94699 TIMING: 49918500 CPU: 108939, 0.00959814/step Wall: 108939, 0.00959814/step, 0.217291 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49918500 1873.1530 10430.7032 6920.9605 89.6813 -81611.5212 815.6872 0.0000 0.0000 24371.8479 -37109.4881 309.7206 -61481.3360 -36925.0455 310.4767 400.0189 405.7173 350043.7365 9.7480 9.6208 PRESSURE: 49919000 32.0227 169.679 -21.6845 169.679 -343.567 -68.783 -21.6845 -68.783 -753.086 GPRESSURE: 49919000 -114.123 253.584 17.4938 282.238 -322.801 -137.956 -122.403 -90.722 -586.397 PRESSAVG: 49919000 -26.3711 56.7381 51.2081 56.7381 -4.9824 4.92996 51.2081 4.92996 26.2158 GPRESSAVG: 49919000 -27.1268 56.8176 52.5802 57.2407 -5.62667 4.75768 50.3158 4.58078 28.1558 TIMING: 49919000 CPU: 108943, 0.00953773/step Wall: 108943, 0.00953773/step, 0.214599 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49919000 1922.9059 10371.5076 6947.9665 88.5013 -81363.6457 442.5877 0.0000 0.0000 24379.6835 -37210.4932 309.8202 -61590.1767 -37038.4025 309.6815 -354.8770 -341.1070 350000.0946 -1.7126 -1.5325 LDB: ============= START OF LOAD BALANCING ============== 108949 LDB: ============== END OF LOAD BALANCING =============== 108949 LDB: =============== DONE WITH MIGRATION ================ 108949 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108949 LDB: Largest compute 95 load 0.046361 is 14.0% of average load 0.330585 LDB: Average compute 0.012464 is 3.8% of average load 0.330585 LDB: TIME 108949 LOAD: AVG 0.330585 MAX 0.35439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108949 LOAD: AVG 0.330585 MAX 0.35439 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108949 LOAD: AVG 0.330585 MAX 0.350217 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108949 LDB: =============== DONE WITH MIGRATION ================ 108949 Info: useSync: 1 useProxySync: 0 PRESSURE: 49919500 743.721 117.709 -168.215 117.709 304.994 -209.218 -168.215 -209.218 23.2269 GPRESSURE: 49919500 549.334 160.44 -129.898 75.124 378.055 -286.449 -152.592 -196.425 181.292 PRESSAVG: 49919500 -42.3993 33.6546 1.4162 33.6546 -11.8867 9.20341 1.4162 9.20341 -11.35 GPRESSAVG: 49919500 -40.8951 35.136 0.586104 33.8549 -11.6741 9.90918 0.867822 8.84135 -10.1249 TIMING: 49919500 CPU: 108948, 0.00965477/step Wall: 108948, 0.00965477/step, 0.215891 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49919500 1890.2339 10528.1093 6960.5521 85.8960 -81699.2173 767.8584 0.0000 0.0000 24224.7100 -37241.8576 307.8508 -61466.5676 -37066.0645 309.6570 357.3137 369.5602 350096.4053 -21.8787 -20.8981 PRESSURE: 49920000 237.599 -167.137 -224.689 -167.137 161.685 180.859 -224.689 180.859 246.421 GPRESSURE: 49920000 241.803 -274.22 -166.142 -113.116 223.748 48.7205 -250.607 163.562 307.595 PRESSAVG: 49920000 6.75541 25.517 13.3657 25.517 -47.606 -21.0378 13.3657 -21.0378 16.9889 GPRESSAVG: 49920000 6.26773 25.1318 12.2699 26.1918 -46.8994 -20.6166 12.9351 -20.3654 13.6853 TIMING: 49920000 CPU: 108953, 0.00968035/step Wall: 108953, 0.00968035/step, 0.215119 hours remaining, 3958.652344 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: 49920000 1874.0549 10491.5608 6943.5532 92.4098 -81924.9276 903.0806 0.0000 0.0000 24553.9922 -37066.2761 312.0353 -61620.2682 -36889.2731 309.7442 215.2351 257.7155 350122.5097 -7.9539 -8.9821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49920000 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: 49920500 -49.9026 -216.295 202.59 -216.295 573.003 160.592 202.59 160.592 480.618 GPRESSURE: 49920500 63.319 -415.827 260.746 -81.3266 566.077 176.915 344.922 6.84961 519.017 PRESSAVG: 49920500 15.7864 -46.0323 4.59983 -46.0323 -60.6313 -11.4814 4.59983 -11.4814 -1.57055 GPRESSAVG: 49920500 15.9834 -46.9634 5.21194 -45.6702 -61.2531 -9.44259 2.81663 -9.80611 -0.911849 TIMING: 49920500 CPU: 108958, 0.00970145/step Wall: 108958, 0.00970145/step, 0.21424 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49920500 1836.1920 10340.3321 6892.7911 77.4388 -81503.5143 783.8250 0.0000 0.0000 24435.3601 -37137.5753 310.5277 -61572.9354 -36957.8772 310.2482 334.5726 382.8043 350149.9114 -15.4718 -15.3939 LDB: ============= START OF LOAD BALANCING ============== 108964 LDB: ============== END OF LOAD BALANCING =============== 108964 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108964 LDB: ============= START OF LOAD BALANCING ============== 108964 LDB: Largest compute 100 load 0.045133 is 13.6% of average load 0.331354 LDB: Average compute 0.012448 is 3.8% of average load 0.331354 LDB: TIME 108964 LOAD: AVG 0.331354 MAX 0.350266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108964 LOAD: AVG 0.331354 MAX 0.350266 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108964 LOAD: AVG 0.331354 MAX 0.350266 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108964 LDB: =============== DONE WITH MIGRATION ================ 108964 Info: useSync: 1 useProxySync: 0 PRESSURE: 49921000 140.701 300.014 -183.35 300.014 -358.841 316.579 -183.35 316.579 -128.611 GPRESSURE: 49921000 68.456 14.5873 -177.84 116.233 -306.648 256.263 -289.155 240.772 -54.0384 PRESSAVG: 49921000 -24.202 25.8075 10.6589 25.8075 -23.8587 -43.2003 10.6589 -43.2003 -5.93848 GPRESSAVG: 49921000 -23.8968 26.0224 10.3946 25.9778 -23.2753 -43.3514 9.97005 -42.9258 -6.45645 TIMING: 49921000 CPU: 108963, 0.00969751/step Wall: 108963, 0.00969751/step, 0.212807 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49921000 1927.9222 10389.0993 6874.3913 88.7499 -81541.8260 834.1782 0.0000 0.0000 24504.1502 -36923.3350 311.4019 -61427.4852 -36740.6421 310.4245 -115.5836 -97.4102 349985.1566 -17.9997 -17.8762 PRESSURE: 49921500 -468.65 182.873 6.56276 182.873 -663.163 7.75153 6.56276 7.75153 -227.864 GPRESSURE: 49921500 -559.362 287.32 -60.9908 155.781 -473.042 39.8259 104.903 -31.4041 -205.229 PRESSAVG: 49921500 -7.35531 14.8089 -1.80169 14.8089 15.655 32.6453 -1.80169 32.6453 18.5332 GPRESSAVG: 49921500 -6.03508 15.9931 -1.83746 13.7089 15.8421 34.5569 -0.101744 32.0876 18.9459 TIMING: 49921500 CPU: 108968, 0.00964478/step Wall: 108968, 0.00964478/step, 0.21031 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49921500 1927.5935 10449.0924 6910.5391 105.6201 -81302.7125 455.9588 0.0000 0.0000 24437.8424 -37016.0663 310.5593 -61453.9087 -36830.5487 311.7204 -453.2258 -412.5444 350418.6054 8.9443 9.5843 PRESSURE: 49922000 -464.753 -340.716 -75.1204 -340.716 -639.435 -155.603 -75.1204 -155.603 -625.998 GPRESSURE: 49922000 -442.617 -253.291 -227.281 -309.848 -491.311 -111.433 -86.2275 -119.576 -743.673 PRESSAVG: 49922000 -28.546 -59.9369 36.4975 -59.9369 -12.4166 0.515626 36.4975 0.515626 15.162 GPRESSAVG: 49922000 -29.7337 -60.753 36.4054 -60.2062 -11.5408 -0.123397 35.6395 0.73755 15.7212 TIMING: 49922000 CPU: 108973, 0.00972708/step Wall: 108973, 0.00972708/step, 0.210753 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49922000 1948.0340 10361.2068 6963.3308 98.1892 -81230.6693 436.9198 0.0000 0.0000 24550.9077 -36872.0810 311.9961 -61422.9887 -36685.9463 311.4708 -576.7289 -559.2004 350848.0827 -8.6002 -8.5178 PRESSURE: 49922500 191.943 60.4947 571.671 60.4947 514.108 233.569 571.671 233.569 5.84367 GPRESSURE: 49922500 216.413 1.02506 601.65 66.8563 541.67 363.116 624.883 204.074 -31.2583 PRESSAVG: 49922500 43.1018 39.2853 1.86916 39.2853 0.487461 30.1057 1.86916 30.1057 -0.860389 GPRESSAVG: 49922500 42.1707 41.3582 0.201307 36.6353 1.27996 29.1398 4.72381 28.6543 -0.571104 TIMING: 49922500 CPU: 108977, 0.00959863/step Wall: 108977, 0.00959863/step, 0.206637 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49922500 1899.1807 10521.9340 6877.6870 103.3375 -81628.2103 883.7258 0.0000 0.0000 24483.5287 -36858.8167 311.1399 -61342.3454 -36680.0623 311.1520 237.2980 242.2747 351324.5087 14.2430 14.2932 LDB: ============= START OF LOAD BALANCING ============== 108980 LDB: ============== END OF LOAD BALANCING =============== 108980 LDB: =============== DONE WITH MIGRATION ================ 108980 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108980 LDB: Largest compute 100 load 0.046366 is 14.0% of average load 0.330713 LDB: Average compute 0.012431 is 3.8% of average load 0.330713 LDB: TIME 108980 LOAD: AVG 0.330713 MAX 0.349893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108980 LOAD: AVG 0.330713 MAX 0.349893 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108980 LOAD: AVG 0.330713 MAX 0.349893 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108980 LDB: =============== DONE WITH MIGRATION ================ 108980 Info: useSync: 1 useProxySync: 0 PRESSURE: 49923000 -253.646 149.424 740.66 149.424 -165.864 124.624 740.66 124.624 -129.458 GPRESSURE: 49923000 -395.154 171.477 696.597 134.651 -10.9742 -12.7648 537.888 263.894 -136.291 PRESSAVG: 49923000 15.8939 7.54289 71.8597 7.54289 0.893141 -17.5581 71.8597 -17.5581 -2.35985 GPRESSAVG: 49923000 15.5958 7.76101 72.2875 10.0611 -0.565687 -16.5501 70.3019 -16.2514 -0.539304 TIMING: 49923000 CPU: 108982, 0.00970667/step Wall: 108982, 0.00970667/step, 0.207615 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49923000 1933.6591 10451.0334 6878.3389 89.9256 -81568.0805 766.1204 0.0000 0.0000 24527.3605 -36921.6427 311.6969 -61449.0031 -36738.3348 311.1179 -182.9891 -180.8063 351217.0099 4.8091 4.8303 PRESSURE: 49923500 327.856 9.02843 45.7805 9.02843 -19.3248 -370.735 45.7805 -370.735 -217.092 GPRESSURE: 49923500 262.08 -51.3036 -66.2772 -85.7738 85.7198 -395.662 3.75915 -438.352 -151.66 PRESSAVG: 49923500 14.3639 9.51313 8.93012 9.51313 1.43122 -6.2474 8.93012 -6.2474 -5.58438 GPRESSAVG: 49923500 14.2569 9.78431 7.80318 8.50667 1.39811 -5.02943 8.55093 -7.59439 -6.41123 TIMING: 49923500 CPU: 108987, 0.00965378/step Wall: 108987, 0.00965378/step, 0.205143 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49923500 1848.6859 10492.0897 6836.4858 79.9988 -81622.5096 723.8708 0.0000 0.0000 24617.8710 -37023.5076 312.8471 -61641.3786 -36845.3741 311.4769 30.4799 65.3800 351939.3180 3.4036 3.0813 PRESSURE: 49924000 -250.449 -12.585 225.401 -12.585 149.295 182.458 225.401 182.458 188.806 GPRESSURE: 49924000 -170.751 114.317 219.811 -115.965 83.2894 118.134 105.839 270.435 216.274 PRESSAVG: 49924000 9.04215 -4.44784 -33.7043 -4.44784 22.8559 -49.6423 -33.7043 -49.6423 6.8266 GPRESSAVG: 49924000 9.66947 -7.13995 -32.729 -4.29372 24.1048 -50.027 -33.297 -51.2518 6.92153 TIMING: 49924000 CPU: 108992, 0.00978722/step Wall: 108992, 0.00978722/step, 0.206619 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49924000 1891.8335 10444.1421 6897.6787 92.9656 -81631.9585 795.8763 0.0000 0.0000 24581.0045 -36928.4578 312.3786 -61509.4623 -36738.8470 309.8325 29.2172 42.9374 351351.2341 12.9082 13.5653 LDB: ============= START OF LOAD BALANCING ============== 108995 LDB: ============== END OF LOAD BALANCING =============== 108995 LDB: =============== DONE WITH MIGRATION ================ 108995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 108995 LDB: Largest compute 91 load 0.044744 is 13.6% of average load 0.330123 LDB: Average compute 0.012445 is 3.8% of average load 0.330123 LDB: TIME 108995 LOAD: AVG 0.330123 MAX 0.360175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 108995 LOAD: AVG 0.330123 MAX 0.360175 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 108995 LOAD: AVG 0.330123 MAX 0.349344 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 108995 LDB: =============== DONE WITH MIGRATION ================ 108995 Info: useSync: 1 useProxySync: 0 PRESSURE: 49924500 -382.689 95.1477 263.648 95.1477 -556.892 -344.835 263.648 -344.835 -49.0246 GPRESSURE: 49924500 -325.467 112.083 434.862 -68.8513 -498.272 -161.538 232.145 -338.191 -124.118 PRESSAVG: 49924500 -26.1956 -51.9938 26.3598 -51.9938 -33.8401 -7.42896 26.3598 -7.42896 -5.8255 GPRESSAVG: 49924500 -28.8378 -51.8394 25.66 -51.5283 -32.5522 -7.17908 26.547 -5.89005 -5.38215 TIMING: 49924500 CPU: 108997, 0.00967791/step Wall: 108997, 0.00967791/step, 0.202967 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49924500 1886.5488 10410.1427 6837.9403 80.8073 -81362.0088 665.3375 0.0000 0.0000 24338.6042 -37142.6280 309.2981 -61481.2322 -36966.5075 309.9166 -329.5350 -315.9522 351053.3381 -21.9537 -22.2574 PRESSURE: 49925000 297.843 105.884 23.8828 105.884 480.038 -145.479 23.8828 -145.479 -111.131 GPRESSURE: 49925000 314.369 51.1751 -74.1105 114.714 475.607 -207.75 -122.155 -244.103 -148.73 PRESSAVG: 49925000 -9.29298 -22.2121 45.6061 -22.2121 -1.50964 10.3329 45.6061 10.3329 6.13361 GPRESSAVG: 49925000 -8.60804 -23.432 45.4263 -21.9882 -0.903377 8.04328 46.3414 13.0057 5.77987 TIMING: 49925000 CPU: 109002, 0.00971557/step Wall: 109002, 0.00971557/step, 0.202408 hours remaining, 3958.652344 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: 49925000 1877.2676 10404.6401 6845.9201 84.2626 -81469.8513 681.2549 0.0000 0.0000 24444.1768 -37132.3292 310.6398 -61576.5060 -36966.5960 309.5258 222.2499 213.7486 350970.8637 -1.5563 -1.2439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49925000 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: 49925500 -352.093 -164.821 127.931 -164.821 -554.37 -65.4079 127.931 -65.4079 -92.9986 GPRESSURE: 49925500 -243.638 -260.697 147.874 -278.469 -473.357 -220.754 58.4323 15.7979 -166.477 PRESSAVG: 49925500 -10.6685 6.69235 40.6923 6.69235 20.2327 -8.30093 40.6923 -8.30093 32.2424 GPRESSAVG: 49925500 -10.9931 7.77912 42.5228 6.37796 21.4218 -8.96123 40.9383 -7.53243 31.7258 TIMING: 49925500 CPU: 109006, 0.0097708/step Wall: 109006, 0.0097708/step, 0.202201 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49925500 1893.5882 10480.5639 6955.1869 94.0870 -81321.3705 445.3945 0.0000 0.0000 24438.7897 -37013.7603 310.5713 -61452.5500 -36831.7592 310.2265 -333.1537 -294.4908 351165.9641 13.9356 14.0515 LDB: ============= START OF LOAD BALANCING ============== 109011 LDB: ============== END OF LOAD BALANCING =============== 109011 LDB: =============== DONE WITH MIGRATION ================ 109011 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109011 LDB: Largest compute 2503 load 0.043916 is 13.3% of average load 0.330955 LDB: Average compute 0.012471 is 3.8% of average load 0.330955 LDB: TIME 109011 LOAD: AVG 0.330955 MAX 0.353248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109011 LOAD: AVG 0.330955 MAX 0.353248 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109011 LOAD: AVG 0.330955 MAX 0.350113 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109011 LDB: =============== DONE WITH MIGRATION ================ 109011 Info: useSync: 1 useProxySync: 0 PRESSURE: 49926000 79.4063 222.79 -322.476 222.79 -142.685 56.214 -322.476 56.214 -366.517 GPRESSURE: 49926000 176.739 47.4367 -268.796 166.1 -17.7329 218.871 -227.147 172.795 -483.631 PRESSAVG: 49926000 -4.09128 4.56953 7.79501 4.56953 48.4638 -19.2841 7.79501 -19.2841 -5.81225 GPRESSAVG: 49926000 -4.9209 2.21034 7.16951 5.03841 47.9742 -15.8569 5.2241 -18.3658 -4.81281 TIMING: 49926000 CPU: 109011, 0.00969812/step Wall: 109011, 0.00969812/step, 0.19935 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49926000 1937.2006 10623.8808 6867.6957 86.2395 -81401.8528 589.2118 0.0000 0.0000 24388.7720 -36908.8524 309.9357 -61297.6244 -36727.6629 311.3155 -143.2652 -108.2086 349842.0087 12.8534 12.7468 PRESSURE: 49926500 -211.579 -74.2464 287.838 -74.2464 -199.319 -65.7969 287.838 -65.7969 60.4255 GPRESSURE: 49926500 -125.405 -38.3078 176.115 44.8305 -123.59 -95.163 272.383 -11.05 -47.3426 PRESSAVG: 49926500 -22.1615 2.906 11.5019 2.906 16.1256 -18.7881 11.5019 -18.7881 -24.2207 GPRESSAVG: 49926500 -24.074 2.44524 10.0313 2.2174 15.9891 -20.2641 14.0049 -18.8 -24.9188 TIMING: 49926500 CPU: 109016, 0.00967925/step Wall: 109016, 0.00967925/step, 0.197618 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49926500 1913.9781 10469.3718 6934.9515 84.4527 -81389.6984 592.0421 0.0000 0.0000 24335.1350 -37059.7672 309.2541 -61394.9023 -36878.5440 310.9972 -116.8241 -98.7794 350169.3715 -10.0855 -11.0012 PRESSURE: 49927000 -22.4384 -376.549 -1.27567 -376.549 -513.075 -199.277 -1.27567 -199.277 81.9487 GPRESSURE: 49927000 -25.0196 -405.79 65.3724 -378.205 -474.32 -149.15 -92.6644 -192.15 126.858 PRESSAVG: 49927000 -33.6227 -3.30927 -78.3567 -3.30927 47.5313 19.8835 -78.3567 19.8835 16.6177 GPRESSAVG: 49927000 -33.9678 -2.84035 -79.0675 -2.73404 46.9754 19.1225 -79.5643 20.4993 17.6465 TIMING: 49927000 CPU: 109021, 0.0096409/step Wall: 109021, 0.0096409/step, 0.195496 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49927000 1889.3663 10348.4484 6889.2258 91.6989 -81090.2599 397.1530 0.0000 0.0000 24436.3012 -37038.0663 310.5397 -61474.3675 -36861.0002 310.1844 -151.1881 -124.1605 351820.6539 10.1754 10.2180 LDB: ============= START OF LOAD BALANCING ============== 109026 LDB: ============== END OF LOAD BALANCING =============== 109026 LDB: =============== DONE WITH MIGRATION ================ 109026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109026 LDB: Largest compute 100 load 0.046660 is 14.1% of average load 0.330513 LDB: Average compute 0.012400 is 3.8% of average load 0.330513 LDB: TIME 109026 LOAD: AVG 0.330513 MAX 0.354577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109026 LOAD: AVG 0.330513 MAX 0.354577 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109026 LOAD: AVG 0.330513 MAX 0.34876 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109026 LDB: =============== DONE WITH MIGRATION ================ 109026 Info: useSync: 1 useProxySync: 0 PRESSURE: 49927500 -43.5251 -74.2679 97.127 -74.2679 -606.021 -275.735 97.127 -275.735 38.1205 GPRESSURE: 49927500 -33.7549 -2.49682 74.755 -148.37 -567.817 -256.773 69.6272 -210.711 -30.8785 PRESSAVG: 49927500 -50.9497 13.6416 -19.3065 13.6416 26.328 -77.9282 -19.3065 -77.9282 -22.1706 GPRESSAVG: 49927500 -52.3278 12.0981 -19.6286 14.059 25.078 -75.0922 -16.5218 -79.346 -20.9328 TIMING: 49927500 CPU: 109026, 0.00962551/step Wall: 109026, 0.00962551/step, 0.193847 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49927500 1927.8155 10519.8133 6938.0098 85.7566 -81553.6189 698.7105 0.0000 0.0000 24527.0871 -36856.4261 311.6934 -61383.5132 -36678.0694 310.6651 -203.8084 -210.8169 351300.9185 -15.5974 -16.0608 PRESSURE: 49928000 -516.292 159.43 218.687 159.43 -162.248 -369.641 218.687 -369.641 -68.7774 GPRESSURE: 49928000 -540.198 85.2767 147.028 168.128 -44.5715 -321.643 234.911 -413.595 -89.5536 PRESSAVG: 49928000 36.7155 15.9198 -61.7496 15.9198 -38.4426 0.172395 -61.7496 0.172395 18.7492 GPRESSAVG: 49928000 36.473 18.4652 -60.6855 16.5518 -38.5614 -2.1769 -62.704 0.264253 18.5771 TIMING: 49928000 CPU: 109031, 0.00975718/step Wall: 109031, 0.00975718/step, 0.195144 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49928000 1878.7408 10494.3997 6913.7929 101.0730 -81401.4081 631.4575 0.0000 0.0000 24406.8520 -36975.0921 310.1655 -61381.9442 -36800.8431 311.4907 -249.1059 -224.7745 350265.9938 5.6740 5.4962 PRESSURE: 49928500 625.049 561.433 589.469 561.433 69.8534 19.0467 589.469 19.0467 230.232 GPRESSURE: 49928500 690.953 475.995 496.526 422.784 80.872 50.6367 630.583 -246.316 263.867 PRESSAVG: 49928500 52.3342 6.09402 16.4857 6.09402 -59.8775 7.74717 16.4857 7.74717 -10.066 GPRESSAVG: 49928500 53.797 5.32885 14.9673 8.85088 -57.4009 8.41646 15.9115 8.39028 -10.2201 TIMING: 49928500 CPU: 109036, 0.00968386/step Wall: 109036, 0.00968386/step, 0.192332 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49928500 1872.5980 10512.3402 6922.2168 90.8675 -81837.7770 840.8850 0.0000 0.0000 24406.5501 -37192.3194 310.1616 -61598.8695 -37017.8796 310.8022 308.3781 345.2308 348782.8490 -5.8698 -4.6080 LDB: ============= START OF LOAD BALANCING ============== 109042 LDB: ============== END OF LOAD BALANCING =============== 109042 LDB: =============== DONE WITH MIGRATION ================ 109042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109042 LDB: Largest compute 98 load 0.044420 is 13.4% of average load 0.332295 LDB: Average compute 0.012459 is 3.7% of average load 0.332295 LDB: TIME 109042 LOAD: AVG 0.332295 MAX 0.360755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109042 LOAD: AVG 0.332295 MAX 0.360755 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109042 LOAD: AVG 0.332295 MAX 0.350776 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109042 LDB: =============== DONE WITH MIGRATION ================ 109042 Info: useSync: 1 useProxySync: 0 PRESSURE: 49929000 772.868 563.061 -105.19 563.061 -124.824 -572.151 -105.19 -572.151 -33.0139 GPRESSURE: 49929000 645.022 552.331 -135.079 304.9 3.10822 -564.734 -320.179 -457.136 -24.7242 PRESSAVG: 49929000 58.925 18.1949 7.73739 18.1949 -42.1863 -53.5324 7.73739 -53.5324 1.57419 GPRESSAVG: 49929000 59.6055 17.0571 7.65536 16.054 -42.1047 -52.276 9.13687 -55.5955 2.25364 TIMING: 49929000 CPU: 109040, 0.00978613/step Wall: 109040, 0.00978613/step, 0.193004 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49929000 1897.4570 10311.1340 6964.1715 81.1545 -81537.0985 644.1467 0.0000 0.0000 24253.0572 -37385.9776 308.2110 -61639.0348 -37213.3970 308.9621 205.0101 207.8019 349639.0733 6.1043 6.5848 PRESSURE: 49929500 -327.204 376.004 -292.183 376.004 31.1502 425.643 -292.183 425.643 138.438 GPRESSURE: 49929500 -169.951 415.5 -353.288 207.942 0.871214 510.163 -326.225 321.973 102.22 PRESSAVG: 49929500 78.704 110.516 -21.0495 110.516 -79.0554 98.7902 -21.0495 98.7902 8.51081 GPRESSAVG: 49929500 78.5799 109.856 -20.6222 110.526 -79.9143 99.548 -22.9721 97.6852 8.54909 TIMING: 49929500 CPU: 109045, 0.00981191/step Wall: 109045, 0.00981191/step, 0.19215 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49929500 1902.6903 10304.0442 6885.4468 89.4187 -81267.7286 542.1971 0.0000 0.0000 24479.6412 -37064.2904 311.0905 -61543.9316 -36893.2789 309.7837 -52.5386 -22.2868 351886.6675 2.7198 2.4049 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 473.977 19.6497 173.223 19.6497 329.997 8.40297 173.223 8.40297 90.3384 GPRESSURE: 49930000 473.731 12.9643 183.998 -144.602 415.695 -38.8831 36.2464 -164.874 58.0307 PRESSAVG: 49930000 39.245 30.367 57.9727 30.367 -39.4799 3.01353 57.9727 3.01353 -4.25457 GPRESSAVG: 49930000 39.6312 32.5226 58.0847 29.1905 -37.7636 3.3931 57.4678 0.091905 -6.1431 TIMING: 49930000 CPU: 109050, 0.00977258/step Wall: 109050, 0.00977258/step, 0.190022 hours remaining, 3958.652344 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: 49930000 1928.1142 10522.1064 6924.7091 90.3280 -81654.3046 615.0851 0.0000 0.0000 24594.2112 -36979.7506 312.5464 -61573.9619 -36805.4682 310.4979 298.1041 315.8189 349856.2616 -1.4965 -1.4252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49930000 PRESSURE: 49930500 289.663 -81.7957 171.909 -81.7957 -86.3189 -391.92 171.909 -391.92 0.147067 GPRESSURE: 49930500 311.809 -19.1782 168.781 9.44311 -102.716 -375.135 107.021 -381.232 9.2785 PRESSAVG: 49930500 18.5352 67.5734 -21.0823 67.5734 -25.881 -9.41297 -21.0823 -9.41297 -2.03642 GPRESSAVG: 49930500 19.0189 68.3316 -21.992 69.7661 -25.2567 -8.41469 -20.2348 -7.92235 -1.02048 TIMING: 49930500 CPU: 109055, 0.0097939/step Wall: 109055, 0.0097939/step, 0.189077 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49930500 1887.1534 10394.8348 6927.2099 88.0901 -81627.0442 826.1272 0.0000 0.0000 24279.4377 -37224.1910 308.5463 -61503.6288 -37041.4255 310.3559 67.8304 72.7905 351512.8659 -3.1274 -2.4194 LDB: ============= START OF LOAD BALANCING ============== 109057 LDB: ============== END OF LOAD BALANCING =============== 109057 LDB: =============== DONE WITH MIGRATION ================ 109057 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109058 LDB: Largest compute 2527 load 0.045027 is 13.7% of average load 0.329606 LDB: Average compute 0.012428 is 3.8% of average load 0.329606 LDB: TIME 109058 LOAD: AVG 0.329606 MAX 0.358546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109058 LOAD: AVG 0.329606 MAX 0.358546 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109058 LOAD: AVG 0.329606 MAX 0.34601 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109058 LDB: =============== DONE WITH MIGRATION ================ 109058 Info: useSync: 1 useProxySync: 0 PRESSURE: 49931000 -561.787 -305.192 -648.513 -305.192 -485.183 317.674 -648.513 317.674 73.4534 GPRESSURE: 49931000 -429.646 -216.08 -476.189 -289.254 -557.632 323.611 -336.246 240.572 50.7298 PRESSAVG: 49931000 -7.74047 8.48666 7.40606 8.48666 -15.5305 13.5883 7.40606 13.5883 17.0137 GPRESSAVG: 49931000 -5.98639 9.9956 8.25461 7.55167 -14.8971 14.0731 6.54027 11.3441 17.0675 TIMING: 49931000 CPU: 109060, 0.00969231/step Wall: 109060, 0.00969231/step, 0.185769 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49931000 1963.0519 10329.0976 6855.6777 84.3015 -81140.8965 390.8009 0.0000 0.0000 24336.9503 -37181.0167 309.2771 -61517.9669 -36999.2737 309.6479 -324.5055 -312.1828 350093.4433 -2.0858 -1.2720 PRESSURE: 49931500 132.79 -263.355 -121.467 -263.355 127.686 -120.925 -121.467 -120.925 -385.675 GPRESSURE: 49931500 177.028 -379.463 -83.6836 -106.592 268.487 -311.452 -122.47 -159.651 -484.952 PRESSAVG: 49931500 27.5584 18.1031 -44.1183 18.1031 31.8538 1.16325 -44.1183 1.16325 -14.3584 GPRESSAVG: 49931500 28.4154 18.0248 -44.1319 20.3885 30.6177 0.753324 -45.2508 1.01848 -14.4955 TIMING: 49931500 CPU: 109065, 0.0096519/step Wall: 109065, 0.0096519/step, 0.183654 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49931500 1893.8987 10478.2014 6933.8815 82.9054 -81134.1926 476.9776 0.0000 0.0000 24214.8107 -37053.5171 307.7250 -61268.3278 -36886.7066 309.6104 -41.7332 -13.1457 351423.5733 15.0179 14.8459 PRESSURE: 49932000 81.8115 187.617 231.902 187.617 203.528 187.957 231.902 187.957 96.6765 GPRESSURE: 49932000 164.072 167.306 267.079 243.916 108.443 218.448 159.396 -9.89948 123.412 PRESSAVG: 49932000 8.06988 -0.081061 -12.9869 -0.081061 -25.3044 28.8039 -12.9869 28.8039 -17.3345 GPRESSAVG: 49932000 6.72713 0.578222 -14.3222 0.0916044 -25.1261 27.6412 -12.6391 30.8495 -17.4554 TIMING: 49932000 CPU: 109070, 0.0096807/step Wall: 109070, 0.0096807/step, 0.182858 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49932000 1911.4182 10310.6107 6902.9118 88.1067 -81393.2380 682.0771 0.0000 0.0000 24367.7141 -37130.3995 309.6681 -61498.1136 -36952.7313 309.5764 127.3386 131.9760 350899.4761 -11.5230 -11.9515 LDB: ============= START OF LOAD BALANCING ============== 109073 LDB: ============== END OF LOAD BALANCING =============== 109073 LDB: =============== DONE WITH MIGRATION ================ 109073 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109073 LDB: Largest compute 98 load 0.043772 is 13.3% of average load 0.330260 LDB: Average compute 0.012436 is 3.8% of average load 0.330260 LDB: TIME 109073 LOAD: AVG 0.33026 MAX 0.364371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109073 LOAD: AVG 0.33026 MAX 0.364371 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109073 LOAD: AVG 0.33026 MAX 0.349735 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109073 LDB: =============== DONE WITH MIGRATION ================ 109073 Info: useSync: 1 useProxySync: 0 PRESSURE: 49932500 -154.948 -52.4042 3.44653 -52.4042 -192.013 299.257 3.44653 299.257 -273.476 GPRESSURE: 49932500 -149.827 -121.018 -123.932 -101.138 -200.352 160.022 62.7351 217.381 -269.073 PRESSAVG: 49932500 21.4463 7.76778 -64.2521 7.76778 -49.8328 16.7884 -64.2521 16.7884 -0.909128 GPRESSAVG: 49932500 23.6716 7.22436 -63.4198 6.59575 -50.4005 17.8375 -61.6142 15.8298 -1.92439 TIMING: 49932500 CPU: 109074, 0.00965855/step Wall: 109074, 0.00965855/step, 0.181098 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49932500 1872.5382 10494.2007 6869.0130 85.7309 -81498.0713 757.2969 0.0000 0.0000 24338.7033 -37080.5882 309.2994 -61419.2915 -36903.6966 310.0567 -206.8121 -206.4173 351923.5647 -9.7652 -9.5511 PRESSURE: 49933000 72.7968 -77.4779 -524.573 -77.4779 -190.302 54.0223 -524.573 54.0223 -99.9573 GPRESSURE: 49933000 21.9843 4.39594 -539.422 -80.8905 -226.085 17.3549 -613.754 167.32 16.4605 PRESSAVG: 49933000 -27.9823 0.681283 -23.1423 0.681283 9.01416 -26.4871 -23.1423 -26.4871 -5.09689 GPRESSAVG: 49933000 -26.7592 1.44129 -20.8597 -0.280199 10.113 -27.426 -24.2056 -26.6267 -4.87986 TIMING: 49933000 CPU: 109079, 0.00966769/step Wall: 109079, 0.00966769/step, 0.179926 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49933000 1967.9381 10464.1457 6878.7212 86.8470 -81228.3674 598.3698 0.0000 0.0000 24385.3366 -36847.0090 309.8920 -61232.3456 -36678.6730 310.1356 -72.4876 -62.5467 352048.6681 -8.0217 -7.1754 PRESSURE: 49933500 -270.526 -81.9432 132.959 -81.9432 126.691 -156.512 132.959 -156.512 -159.329 GPRESSURE: 49933500 -233.471 -74.1513 117.696 -58.2218 229.873 13.5333 122.65 -221.791 -272.107 PRESSAVG: 49933500 11.5536 -0.847104 -61.7112 -0.847104 4.6055 2.74008 -61.7112 2.74008 -40.1393 GPRESSAVG: 49933500 12.0673 -3.42649 -65.0952 -0.79629 2.5421 3.94814 -60.4787 2.22437 -39.5472 TIMING: 49933500 CPU: 109084, 0.00961783/step Wall: 109084, 0.00961782/step, 0.177663 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49933500 1905.2535 10284.8803 6913.1996 96.1729 -81461.6000 647.1570 0.0000 0.0000 24438.2884 -37176.6483 310.5649 -61614.9367 -37000.8638 310.5893 -101.0548 -91.9019 350230.3323 -7.9934 -8.3126 LDB: ============= START OF LOAD BALANCING ============== 109088 LDB: ============== END OF LOAD BALANCING =============== 109088 LDB: =============== DONE WITH MIGRATION ================ 109088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109089 LDB: Largest compute 2527 load 0.043873 is 13.3% of average load 0.330323 LDB: Average compute 0.012453 is 3.8% of average load 0.330323 LDB: TIME 109089 LOAD: AVG 0.330323 MAX 0.353764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109089 LOAD: AVG 0.330323 MAX 0.353764 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109089 LOAD: AVG 0.330323 MAX 0.347977 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109089 LDB: =============== DONE WITH MIGRATION ================ 109089 Info: useSync: 1 useProxySync: 0 PRESSURE: 49934000 270.928 -18.9179 120.687 -18.9179 201.229 -133.144 120.687 -133.144 369.206 GPRESSURE: 49934000 297.738 -232.468 82.0645 47.1139 208.281 -86.9434 54.5971 -186.381 437.449 PRESSAVG: 49934000 16.6119 -5.70904 -54.0705 -5.70904 34.574 -39.6826 -54.0705 -39.6826 -2.60564 GPRESSAVG: 49934000 16.8594 -7.16975 -52.157 -3.93722 35.8388 -39.87 -54.8435 -40.454 -3.58828 TIMING: 49934000 CPU: 109089, 0.00968749/step Wall: 109089, 0.0096875/step, 0.177604 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49934000 1897.4088 10333.3055 6911.7110 96.4304 -81734.9380 859.3380 0.0000 0.0000 24341.4460 -37295.2983 309.3343 -61636.7444 -37112.7624 309.8252 280.4547 314.4896 350759.4356 16.1934 16.3700 PRESSURE: 49934500 -147.034 146.78 -248.897 146.78 -598.526 70.3634 -248.897 70.3634 -432.711 GPRESSURE: 49934500 -133.897 133.461 -94.3131 149.037 -574.529 -81.8353 -445.398 -29.6848 -418.892 PRESSAVG: 49934500 -3.42381 50.434 -17.8356 50.434 3.05159 56.6685 -17.8356 56.6685 -3.88081 GPRESSAVG: 49934500 -4.3611 52.092 -17.0036 49.9124 2.16044 57.3339 -17.267 54.1041 -4.98355 TIMING: 49934500 CPU: 109094, 0.00969325/step Wall: 109094, 0.00969325/step, 0.176363 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49934500 1915.8846 10440.0090 6980.4087 88.1896 -81026.1464 396.0317 0.0000 0.0000 24307.4240 -36898.1987 308.9019 -61205.6227 -36725.3520 310.1032 -392.7568 -375.7725 350470.2259 -1.4177 -2.3947 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 591.513 -225.135 -92.2477 -225.135 -378.93 432.131 -92.2477 432.131 114.557 GPRESSURE: 49935000 438.54 -88.9156 -63.4621 -198.642 -315.418 431.361 64.3787 489.903 218.094 PRESSAVG: 49935000 0.820402 -0.353996 40.037 -0.353996 -34.3181 7.00759 40.037 7.00759 -23.2778 GPRESSAVG: 49935000 1.09558 -0.431777 39.8914 0.12006 -34.1229 5.17923 41.1299 6.67624 -22.5508 TIMING: 49935000 CPU: 109099, 0.00971911/step Wall: 109099, 0.00971911/step, 0.175484 hours remaining, 3958.652344 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: 49935000 1869.4176 10506.3824 6883.0997 95.1100 -81875.4290 1042.7169 0.0000 0.0000 24428.6911 -37050.0111 310.4430 -61478.7022 -36880.4539 310.9199 109.0470 113.7389 349078.8748 -18.9252 -18.5260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49935000 LDB: ============= START OF LOAD BALANCING ============== 109104 LDB: ============== END OF LOAD BALANCING =============== 109104 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109104 LDB: ============= START OF LOAD BALANCING ============== 109104 LDB: Largest compute 140 load 0.042455 is 12.8% of average load 0.331933 LDB: Average compute 0.012537 is 3.8% of average load 0.331933 LDB: TIME 109104 LOAD: AVG 0.331933 MAX 0.357205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109104 LOAD: AVG 0.331933 MAX 0.357205 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109104 LOAD: AVG 0.331933 MAX 0.351387 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109104 LDB: =============== DONE WITH MIGRATION ================ 109104 Info: useSync: 1 useProxySync: 0 PRESSURE: 49935500 -166.771 267.063 306.068 267.063 398.478 -532.604 306.068 -532.604 49.0487 GPRESSURE: 49935500 -145.268 397.009 354.945 0.0826023 464.813 -483.678 130.059 -606.308 109.129 PRESSAVG: 49935500 17.3361 1.75554 -72.7213 1.75554 11.3405 -1.68791 -72.7213 -1.68791 8.42658 GPRESSAVG: 49935500 18.1214 2.62349 -74.6732 1.74715 10.6302 -0.520672 -73.8595 -3.04224 8.26061 TIMING: 49935500 CPU: 109104, 0.00972224/step Wall: 109104, 0.00972224/step, 0.17419 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49935500 1847.8177 10428.4894 6981.3065 81.2759 -82106.0675 982.8430 0.0000 0.0000 24455.6675 -37328.6676 310.7858 -61784.3351 -37150.4030 310.0345 93.5855 142.8913 349053.7812 12.3677 12.3374 PRESSURE: 49936000 433.495 -210.105 47.0036 -210.105 -11.9547 -280.436 47.0036 -280.436 424.938 GPRESSURE: 49936000 463.39 -228.972 -16.4746 -194.516 -13.6713 -243.895 67.7242 -137.653 399.833 PRESSAVG: 49936000 -19.6125 -1.8926 -57.3632 -1.8926 13.0944 -51.1257 -57.3632 -51.1257 6.65475 GPRESSAVG: 49936000 -17.6889 -1.79097 -55.901 -3.20563 12.2678 -51.276 -60.7698 -49.6872 8.74952 TIMING: 49936000 CPU: 109108, 0.00963915/step Wall: 109108, 0.00963915/step, 0.171363 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49936000 1817.3166 10286.2191 6883.0664 91.0455 -81532.5658 762.1508 0.0000 0.0000 24383.2613 -37309.5060 309.8657 -61692.7674 -37126.0600 309.5551 282.1596 283.1837 352455.2230 0.0456 1.1095 PRESSURE: 49936500 164.27 21.194 335.548 21.194 -134.871 -12.6527 335.548 -12.6527 6.81705 GPRESSURE: 49936500 151.432 75.5533 385.451 -8.44997 -100.293 39.4124 344.986 173.97 74.3039 PRESSAVG: 49936500 33.0798 -23.5968 -22.4779 -23.5968 -23.2273 -26.6666 -22.4779 -26.6666 4.22736 GPRESSAVG: 49936500 30.7043 -24.4433 -22.1892 -23.5931 -22.3514 -25.3398 -23.3432 -28.169 4.89364 TIMING: 49936500 CPU: 109113, 0.00965004/step Wall: 109113, 0.00965004/step, 0.170216 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49936500 1884.1729 10419.5174 6875.0764 87.4344 -81275.9960 607.7197 0.0000 0.0000 24301.6139 -37100.4613 308.8281 -61402.0752 -36930.4374 308.9160 12.0720 41.8142 350485.2628 4.6933 4.4155 LDB: ============= START OF LOAD BALANCING ============== 109119 LDB: ============== END OF LOAD BALANCING =============== 109119 LDB: =============== DONE WITH MIGRATION ================ 109119 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109120 LDB: Largest compute 2515 load 0.043493 is 13.2% of average load 0.330512 LDB: Average compute 0.012414 is 3.8% of average load 0.330512 LDB: TIME 109120 LOAD: AVG 0.330512 MAX 0.356931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109120 LOAD: AVG 0.330512 MAX 0.356931 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109120 LOAD: AVG 0.330512 MAX 0.350154 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109120 LDB: =============== DONE WITH MIGRATION ================ 109120 Info: useSync: 1 useProxySync: 0 PRESSURE: 49937000 345.778 -101.865 -119.218 -101.865 185.899 -454.117 -119.218 -454.117 604.509 GPRESSURE: 49937000 340.989 -192.889 -37.1284 -90.0799 148.733 -525.036 -145.067 -361.899 683.21 PRESSAVG: 49937000 -0.50834 0.946416 8.06093 0.946416 0.0739354 22.6308 8.06093 22.6308 14.4914 GPRESSAVG: 49937000 -0.909154 -0.300713 6.09555 -0.696559 0.358252 21.1301 8.25048 23.4458 16.4361 TIMING: 49937000 CPU: 109118, 0.00964703/step Wall: 109118, 0.00964703/step, 0.168823 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49937000 1948.9337 10414.4386 6934.4408 94.5939 -81765.6666 920.7560 0.0000 0.0000 24416.3425 -37036.1611 310.2861 -61452.5036 -36850.5127 310.2532 378.7290 390.9774 349954.9603 4.6857 5.2951 PRESSURE: 49937500 185.671 -146.765 506.59 -146.765 106.178 -59.7877 506.59 -59.7877 204.014 GPRESSURE: 49937500 256.403 127.815 384.501 -238.138 229.074 17.1449 368.28 -144.219 80.4893 PRESSAVG: 49937500 -4.59527 22.5878 -19.3991 22.5878 59.1346 15.8683 -19.3991 15.8683 -6.08133 GPRESSAVG: 49937500 -4.18724 22.0065 -18.7201 22.4158 59.883 17.8774 -18.1845 13.5016 -6.27243 TIMING: 49937500 CPU: 109123, 0.00965824/step Wall: 109123, 0.00965824/step, 0.167678 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49937500 1907.8620 10294.1179 6899.8197 103.4006 -81810.6834 919.8333 0.0000 0.0000 24530.8416 -37154.8084 311.7411 -61685.6500 -36980.0716 310.6412 165.2878 188.6554 349885.1336 16.1527 16.4744 PRESSURE: 49938000 -107.097 -31.7261 -221.976 -31.7261 163.092 160.166 -221.976 160.166 -73.6693 GPRESSURE: 49938000 -32.9275 -5.56588 -328.595 -133.888 178.5 102.749 -204.011 177.095 -160.156 PRESSAVG: 49938000 -19.2524 -6.06691 -35.1082 -6.06691 17.6457 -6.31531 -35.1082 -6.31531 0.31592 GPRESSAVG: 49938000 -18.9015 -7.85228 -37.3269 -5.93438 17.6078 -7.48907 -35.7761 -5.87164 0.884699 TIMING: 49938000 CPU: 109128, 0.00958892/step Wall: 109128, 0.00958892/step, 0.165143 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49938000 1937.9740 10336.5677 6930.0622 76.9086 -81548.5897 627.6953 0.0000 0.0000 24300.4081 -37338.9739 308.8127 -61639.3819 -37163.3116 309.6217 -5.8912 -4.8609 351610.5314 -0.4303 -0.1363 PRESSURE: 49938500 -316.305 45.2089 -5.42028 45.2089 5.86928 47.9411 -5.42028 47.9411 209.583 GPRESSURE: 49938500 -198.741 108.541 -196.782 7.78483 -29.1987 44.4833 102.678 157.066 249.841 PRESSAVG: 49938500 -37.2689 -18.9112 6.41687 -18.9112 47.3512 16.5594 6.41687 16.5594 -22.1654 GPRESSAVG: 49938500 -38.352 -19.2389 7.62931 -20.2072 47.3237 15.4059 5.29076 18.3339 -22.9713 TIMING: 49938500 CPU: 109132, 0.00960142/step Wall: 109132, 0.00960142/step, 0.164024 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49938500 1885.6576 10322.8344 6929.5435 92.4609 -81645.2319 765.0865 0.0000 0.0000 24462.6946 -37186.9544 310.8751 -61649.6490 -37011.8698 309.1830 -33.6178 7.3002 350551.4138 -4.0277 -4.6665 LDB: ============= START OF LOAD BALANCING ============== 109135 LDB: ============== END OF LOAD BALANCING =============== 109135 LDB: =============== DONE WITH MIGRATION ================ 109135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109135 LDB: Largest compute 95 load 0.047544 is 14.4% of average load 0.330997 LDB: Average compute 0.012457 is 3.8% of average load 0.330997 LDB: TIME 109135 LOAD: AVG 0.330997 MAX 0.373951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109135 LOAD: AVG 0.330997 MAX 0.373951 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109135 LOAD: AVG 0.330997 MAX 0.349684 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109135 LDB: =============== DONE WITH MIGRATION ================ 109135 Info: useSync: 1 useProxySync: 0 PRESSURE: 49939000 -173.278 34.8114 108.477 34.8114 -263.555 8.28814 108.477 8.28814 42.372 GPRESSURE: 49939000 -179.033 -12.2895 130.928 -55.2112 -128.219 55.0506 278.374 28.0456 -11.471 PRESSAVG: 49939000 -88.7175 42.0963 -26.3006 42.0963 61.2361 30.4527 -26.3006 30.4527 20.1794 GPRESSAVG: 49939000 -87.317 40.4605 -26.4433 43.2406 62.8315 29.6432 -26.9893 32.0447 18.1352 TIMING: 49939000 CPU: 109137, 0.00960446/step Wall: 109137, 0.00960446/step, 0.162742 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49939000 1891.8437 10483.5578 6920.6120 82.0276 -81591.9098 636.4458 0.0000 0.0000 24388.1563 -37189.2666 309.9279 -61577.4230 -37019.2232 309.9038 -131.4872 -106.2410 350430.0219 -2.4340 -2.1168 PRESSURE: 49939500 23.754 -353.629 43.6507 -353.629 8.05205 482.927 43.6507 482.927 77.5095 GPRESSURE: 49939500 134.76 -132.891 89.5803 -208.169 27.6524 510.225 230.194 571.704 51.0563 PRESSAVG: 49939500 -60.363 -34.1461 -94.958 -34.1461 39.0301 65.011 -94.958 65.011 17.8942 GPRESSAVG: 49939500 -59.8093 -31.9913 -96.074 -35.4127 37.3119 66.0623 -95.3071 62.4228 17.1773 TIMING: 49939500 CPU: 109142, 0.00961984/step Wall: 109142, 0.00961984/step, 0.161667 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49939500 1897.3952 10361.2415 6882.7353 82.5112 -81809.7342 821.3171 0.0000 0.0000 24394.7181 -37369.8160 310.0113 -61764.5340 -37187.7389 309.1510 36.4385 71.1562 349613.2354 -1.1462 -1.7734 WRITING COORDINATES TO DCD FILE AT STEP 49940000 WRITING COORDINATES TO RESTART FILE AT STEP 49940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49940000 -218.288 216.075 -34.8714 216.075 -355.326 91.8196 -34.8714 91.8196 -502.152 GPRESSURE: 49940000 -278.549 280.956 -64.5467 98.0579 -415.37 84.2605 51.4555 66.2323 -352.58 PRESSAVG: 49940000 -38.4887 -42.2621 12.3807 -42.2621 54.8264 9.77425 12.3807 9.77425 13.0422 GPRESSAVG: 49940000 -37.7187 -41.7875 11.7084 -41.2372 54.2778 11.4156 12.0026 7.81504 14.0811 TIMING: 49940000 CPU: 109147, 0.00972345/step Wall: 109147, 0.00972345/step, 0.162058 hours remaining, 3958.652344 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: 49940000 1927.1215 10512.3888 6895.6206 89.6485 -81552.9013 521.0752 0.0000 0.0000 24346.3946 -37260.6521 309.3972 -61607.0467 -37087.1545 309.3007 -358.5887 -348.8332 350288.9031 9.7933 10.2134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49940000 LDB: ============= START OF LOAD BALANCING ============== 109150 LDB: ============== END OF LOAD BALANCING =============== 109150 LDB: =============== DONE WITH MIGRATION ================ 109150 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109150 LDB: Largest compute 98 load 0.045508 is 13.8% of average load 0.330386 LDB: Average compute 0.012471 is 3.8% of average load 0.330386 LDB: TIME 109150 LOAD: AVG 0.330386 MAX 0.351306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109150 LOAD: AVG 0.330386 MAX 0.351306 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109150 LOAD: AVG 0.330386 MAX 0.349602 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109150 LDB: =============== DONE WITH MIGRATION ================ 109150 Info: useSync: 1 useProxySync: 0 PRESSURE: 49940500 -247.865 -127.789 242.958 -127.789 70.1959 -32.4001 242.958 -32.4001 -1.0148 GPRESSURE: 49940500 -291.827 -80.7721 103.097 -124.914 103.616 -23.4466 215.907 -16.9972 64.2166 PRESSAVG: 49940500 -10.8171 19.54 -5.30032 19.54 27.0864 19.8868 -5.30032 19.8868 -0.00109494 GPRESSAVG: 49940500 -11.7532 19.865 -5.62676 18.7091 24.1081 19.3905 -5.1185 20.1946 -1.40605 TIMING: 49940500 CPU: 109152, 0.00958024/step Wall: 109152, 0.00958024/step, 0.15834 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49940500 1909.7700 10464.6800 6932.6421 89.2896 -81406.3060 591.5251 0.0000 0.0000 24421.4849 -36996.9144 310.3514 -61418.3992 -36819.7573 310.1972 -59.5614 -41.3315 349562.1837 5.4227 3.6496 PRESSURE: 49941000 -94.324 -128.957 -285.219 -128.957 -357.286 -131.601 -285.219 -131.601 -196.37 GPRESSURE: 49941000 -106.589 -156.193 -308.431 -114.604 -401.843 -213.004 -149.9 -103.135 -52.601 PRESSAVG: 49941000 42.7387 22.7149 -80.5278 22.7149 -40.457 20.3023 -80.5278 20.3023 0.853946 GPRESSAVG: 49941000 42.3462 21.1318 -80.2108 23.2058 -39.8376 21.7877 -82.8897 20.3874 1.05113 TIMING: 49941000 CPU: 109156, 0.00958154/step Wall: 109156, 0.00958154/step, 0.157031 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49941000 1920.7202 10344.1619 6873.9317 80.4514 -81301.5352 488.3396 0.0000 0.0000 24279.2596 -37314.6709 308.5440 -61593.9305 -37126.6786 310.4283 -215.9935 -187.0109 350835.5127 1.0452 1.1866 PRESSURE: 49941500 -520.406 71.6426 575.111 71.6426 -234.59 -65.5719 575.111 -65.5719 -319.82 GPRESSURE: 49941500 -499.974 16.2973 291.272 1.0036 -159.822 -24.4811 584.826 -58.1845 -337.107 PRESSAVG: 49941500 71.933 -27.1641 -29.909 -27.1641 -56.2375 33.8991 -29.909 33.8991 -15.6893 GPRESSAVG: 49941500 72.3294 -25.9722 -31.2486 -29.7862 -57.1611 32.4459 -30.7079 33.7854 -17.672 TIMING: 49941500 CPU: 109161, 0.00952783/step Wall: 109161, 0.00952783/step, 0.154827 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49941500 1924.5990 10336.4859 6927.9543 85.2083 -81580.7294 625.1446 0.0000 0.0000 24340.1699 -37341.1673 309.3180 -61681.3372 -37160.1604 309.1581 -358.2719 -332.3010 349718.4313 0.0021 -0.8346 LDB: ============= START OF LOAD BALANCING ============== 109165 LDB: ============== END OF LOAD BALANCING =============== 109165 LDB: =============== DONE WITH MIGRATION ================ 109165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109166 LDB: Largest compute 2527 load 0.045392 is 13.8% of average load 0.328793 LDB: Average compute 0.012421 is 3.8% of average load 0.328793 LDB: TIME 109166 LOAD: AVG 0.328793 MAX 0.352583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109166 LOAD: AVG 0.328793 MAX 0.352583 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109166 LOAD: AVG 0.328793 MAX 0.348073 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109166 LDB: =============== DONE WITH MIGRATION ================ 109166 Info: useSync: 1 useProxySync: 0 PRESSURE: 49942000 126.686 113.636 -74.1811 113.636 -265.24 71.6445 -74.1811 71.6445 333.284 GPRESSURE: 49942000 83.1611 82.9459 -52.3179 319.435 -125.033 128.828 -105.414 -48.146 247.135 PRESSAVG: 49942000 -14.9334 28.9026 27.5436 28.9026 -31.043 34.2609 27.5436 34.2609 1.46366 GPRESSAVG: 49942000 -15.3011 29.0607 27.9344 28.1684 -30.5972 34.1868 27.5285 35.2825 3.30483 TIMING: 49942000 CPU: 109166, 0.0095878/step Wall: 109166, 0.0095878/step, 0.15447 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49942000 1869.9567 10342.3015 6922.7111 93.6871 -81549.7742 795.4170 0.0000 0.0000 24230.7016 -37294.9991 307.9269 -61525.7008 -37126.2109 309.1409 64.9102 68.4211 350874.7876 -14.8376 -14.1978 PRESSURE: 49942500 -270.273 5.67855 -337.713 5.67855 -633.412 104.727 -337.713 104.727 42.0461 GPRESSURE: 49942500 -217.61 -64.2311 -178.356 -183.052 -556.304 46.7941 -252.076 154.554 -70.7829 PRESSAVG: 49942500 -29.3664 54.7573 42.9283 54.7573 7.52254 13.332 42.9283 13.332 -13.633 GPRESSAVG: 49942500 -28.7844 56.7071 44.2115 53.5554 7.32699 13.4129 41.4371 12.4452 -12.942 TIMING: 49942500 CPU: 109171, 0.00957501/step Wall: 109171, 0.00957501/step, 0.152934 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49942500 1907.9396 10518.1845 6881.3867 91.2722 -81198.8007 452.2364 0.0000 0.0000 24334.2739 -37013.5074 309.2431 -61347.7813 -36844.0688 309.6106 -287.2129 -281.5657 350444.4492 -11.8256 -11.4665 PRESSURE: 49943000 266.783 -181.727 174.269 -181.727 -151.884 291.275 174.269 291.275 66.3762 GPRESSURE: 49943000 131.075 -186.567 185.69 -85.1962 -139.755 462.321 164.427 286.864 310.315 PRESSAVG: 49943000 -38.2279 18.6213 13.1951 18.6213 32.8215 42.2216 13.1951 42.2216 41.8411 GPRESSAVG: 49943000 -36.4934 18.6082 12.0386 18.4588 33.4673 42.1617 15.1612 41.2399 42.4367 TIMING: 49943000 CPU: 109176, 0.00967395/step Wall: 109176, 0.00967395/step, 0.153171 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49943000 1890.1736 10483.4424 6912.2043 103.7841 -81096.0509 505.2915 0.0000 0.0000 24302.9584 -36898.1965 308.8452 -61201.1549 -36722.9856 310.8044 60.4253 100.5449 350535.5281 12.1449 13.1369 LDB: ============= START OF LOAD BALANCING ============== 109181 LDB: ============== END OF LOAD BALANCING =============== 109181 LDB: =============== DONE WITH MIGRATION ================ 109181 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109181 LDB: Largest compute 2527 load 0.046990 is 14.2% of average load 0.331049 LDB: Average compute 0.012490 is 3.8% of average load 0.331049 LDB: TIME 109181 LOAD: AVG 0.331049 MAX 0.349393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109181 LOAD: AVG 0.331049 MAX 0.349393 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109181 LOAD: AVG 0.331049 MAX 0.349393 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109181 LDB: =============== DONE WITH MIGRATION ================ 109181 Info: useSync: 1 useProxySync: 0 PRESSURE: 49943500 166.465 173.771 -299.672 173.771 151.088 -88.8006 -299.672 -88.8006 -20.4624 GPRESSURE: 49943500 177.776 127.41 -476.774 224.825 147.693 -103.594 -223.808 -395.95 67.8772 PRESSAVG: 49943500 42.6084 -52.4062 -46.4058 -52.4062 3.41034 26.3427 -46.4058 26.3427 -21.8497 GPRESSAVG: 49943500 43.2665 -52.2233 -45.1655 -50.548 5.62241 27.226 -47.305 26.3695 -22.5846 TIMING: 49943500 CPU: 109180, 0.0096603/step Wall: 109180, 0.0096603/step, 0.151613 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49943500 1930.1977 10552.3663 6841.5250 84.5944 -81532.3507 721.9666 0.0000 0.0000 24544.1733 -36857.5274 311.9105 -61401.7007 -36683.8562 311.1043 99.0300 131.1151 351367.2451 8.0563 8.7681 PRESSURE: 49944000 -792.421 7.6368 -241.915 7.6368 -157.338 176.418 -241.915 176.418 -116.567 GPRESSURE: 49944000 -644.316 -80.6025 -336.579 54.3125 -229.227 141.214 -246.395 167.21 -109.181 PRESSAVG: 49944000 2.88098 25.7506 1.75053 25.7506 -34.064 28.2084 1.75053 28.2084 -12.8253 GPRESSAVG: 49944000 3.50272 25.9932 2.48605 25.2204 -34.597 29.0393 3.08553 26.2763 -12.8681 TIMING: 49944000 CPU: 109185, 0.00957682/step Wall: 109185, 0.00957683/step, 0.148973 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49944000 1934.3484 10514.3853 6864.7053 85.0946 -81351.3870 674.3731 0.0000 0.0000 24360.0153 -36918.4650 309.5702 -61278.4803 -36728.3890 311.3319 -355.4424 -327.5750 352351.8764 -14.6694 -14.6541 PRESSURE: 49944500 -42.4209 -305.9 205.798 -305.9 -362.865 338.829 205.798 338.829 -94.549 GPRESSURE: 49944500 43.0169 -250.091 78.9095 -66.2451 -250.881 198.374 249.601 232.995 -187.55 PRESSAVG: 49944500 -24.5733 13.1863 26.8559 13.1863 -28.3848 21.4424 26.8559 21.4424 -3.67677 GPRESSAVG: 49944500 -25.1546 11.4305 25.9984 12.9546 -28.5391 20.3156 25.603 23.2203 -3.30131 TIMING: 49944500 CPU: 109190, 0.00964767/step Wall: 109190, 0.00964767/step, 0.148735 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49944500 1926.2388 10283.4941 6899.2417 88.6348 -81243.3624 574.8139 0.0000 0.0000 24341.8387 -37129.1004 309.3393 -61470.9391 -36951.5020 310.4375 -166.6115 -131.8047 350156.7475 -18.8783 -18.9983 LDB: ============= START OF LOAD BALANCING ============== 109196 LDB: ============== END OF LOAD BALANCING =============== 109196 LDB: =============== DONE WITH MIGRATION ================ 109196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109197 LDB: Largest compute 2615 load 0.045016 is 13.6% of average load 0.329796 LDB: Average compute 0.012438 is 3.8% of average load 0.329796 LDB: TIME 109197 LOAD: AVG 0.329796 MAX 0.364217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109197 LOAD: AVG 0.329796 MAX 0.364217 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109197 LOAD: AVG 0.329796 MAX 0.349329 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109197 LDB: =============== DONE WITH MIGRATION ================ 109197 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 22.0701 -2.68553 117.864 -2.68553 -840.987 65.3356 117.864 65.3356 19.6522 GPRESSURE: 49945000 23.5649 68.3811 148.758 10.6447 -769.853 12.3002 152.304 56.5437 -37.5086 PRESSAVG: 49945000 71.9641 21.6745 -14.0455 21.6745 -14.1949 -10.6008 -14.0455 -10.6008 -23.5129 GPRESSAVG: 49945000 72.1783 22.2889 -12.816 20.3402 -15.3554 -9.43684 -15.4492 -10.1237 -23.9591 TIMING: 49945000 CPU: 109195, 0.00987295/step Wall: 109195, 0.00987295/step, 0.150837 hours remaining, 3958.652344 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: 49945000 1931.0578 10558.6632 6877.3102 102.4297 -81264.6038 461.6881 0.0000 0.0000 24403.2581 -36930.1967 310.1198 -61333.4547 -36739.7133 310.3894 -266.4215 -261.2655 351005.2214 11.4188 10.9546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49945000 PRESSURE: 49945500 -85.2799 116.282 257.149 116.282 -313.291 18.165 257.149 18.165 -40.083 GPRESSURE: 49945500 -130.971 30.0024 356.102 40.0467 -161.233 5.38505 197.516 -115.529 -6.79585 PRESSAVG: 49945500 -12.9295 33.1111 3.37753 33.1111 12.2159 -70.201 3.37753 -70.201 -23.1599 GPRESSAVG: 49945500 -12.5535 31.8468 0.913454 32.773 12.9671 -71.9664 5.09596 -68.8417 -23.6356 TIMING: 49945500 CPU: 109200, 0.00963983/step Wall: 109200, 0.00963983/step, 0.145936 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49945500 1919.8288 10354.3799 6878.0043 91.7941 -81279.9670 519.8100 0.0000 0.0000 24489.3051 -37026.8449 311.2133 -61516.1500 -36850.9901 310.6418 -146.2179 -99.6668 351465.6587 -7.9578 -7.7407 PRESSURE: 49946000 -164.741 53.2048 -173.612 53.2048 131.734 173.479 -173.612 173.479 -182.921 GPRESSURE: 49946000 -152.628 -19.0875 -80.0115 -76.5358 157.249 309.238 -200.792 193.03 -153.179 PRESSAVG: 49946000 -0.394193 14.1132 19.3155 14.1132 -3.96219 20.77 19.3155 20.77 -8.617 GPRESSAVG: 49946000 -0.211963 16.2866 20.7781 13.0838 -6.35536 23.2846 18.2087 21.1127 -7.10558 TIMING: 49946000 CPU: 109205, 0.00964777/step Wall: 109205, 0.00964777/step, 0.144717 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49946000 1953.6124 10553.2845 6929.5037 99.3025 -81675.0326 856.4283 0.0000 0.0000 24415.6771 -36867.2240 310.2776 -61282.9011 -36692.3046 310.5541 -71.9762 -49.5192 351048.0386 -4.3245 -4.5576 PRESSURE: 49946500 -303.413 -91.242 -111.76 -91.242 -125.303 -6.46386 -111.76 -6.46386 -324.723 GPRESSURE: 49946500 -352.933 52.1721 -188.551 -270.684 -36.746 61.0393 -188 108.592 -440.346 PRESSAVG: 49946500 17.4043 22.3529 13.2342 22.3529 8.00288 10.1683 13.2342 10.1683 -31.6489 GPRESSAVG: 49946500 15.3647 22.2727 14.1744 23.1747 7.22248 10.2921 14.027 10.0129 -31.5833 TIMING: 49946500 CPU: 109210, 0.00966067/step Wall: 109210, 0.00966067/step, 0.143568 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49946500 1939.7616 10529.9507 6897.2937 89.7150 -81394.0641 633.4992 0.0000 0.0000 24650.1852 -36653.6587 313.2578 -61303.8439 -36467.4128 311.9386 -251.1464 -276.6750 352148.4609 -2.0806 -2.9987 LDB: ============= START OF LOAD BALANCING ============== 109212 LDB: ============== END OF LOAD BALANCING =============== 109212 LDB: =============== DONE WITH MIGRATION ================ 109212 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109212 LDB: Largest compute 2615 load 0.044288 is 13.4% of average load 0.329442 LDB: Average compute 0.012396 is 3.8% of average load 0.329442 LDB: TIME 109212 LOAD: AVG 0.329442 MAX 0.35463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109212 LOAD: AVG 0.329442 MAX 0.35463 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109212 LOAD: AVG 0.329442 MAX 0.346409 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109212 LDB: =============== DONE WITH MIGRATION ================ 109212 Info: useSync: 1 useProxySync: 0 PRESSURE: 49947000 219.942 -233.391 18.0122 -233.391 192.405 144.608 18.0122 144.608 -188.906 GPRESSURE: 49947000 244.242 -114.171 -132.114 -174.46 208.435 260.709 3.61021 138.87 -207.102 PRESSAVG: 49947000 8.25189 27.7405 -35.1914 27.7405 -51.4326 1.14643 -35.1914 1.14643 27.0628 GPRESSAVG: 49947000 6.18862 29.3734 -33.9403 27.2616 -49.7826 2.29477 -35.1995 0.232477 25.5558 TIMING: 49947000 CPU: 109214, 0.00961219/step Wall: 109214, 0.00961219/step, 0.141513 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49947000 1871.6807 10446.5385 6904.5076 87.0954 -81500.6729 879.0734 0.0000 0.0000 24396.5154 -36915.2619 310.0341 -61311.7773 -36736.9861 311.1237 74.4804 81.8586 352154.1844 -5.3726 -6.0127 PRESSURE: 49947500 541.687 243.202 3.48015 243.202 791.518 -93.6559 3.48015 -93.6559 12.7984 GPRESSURE: 49947500 450.95 205.099 -40.1517 43.6967 793.087 -80.1637 66.643 -25.8986 149.391 PRESSAVG: 49947500 -5.26283 16.7216 -0.516851 16.7216 -3.61494 46.483 -0.516851 46.483 39.3273 GPRESSAVG: 49947500 -4.47811 17.0675 -0.399437 16.098 -4.87744 43.8899 -0.783126 49.5166 39.1503 TIMING: 49947500 CPU: 109219, 0.00955785/step Wall: 109219, 0.00955785/step, 0.139385 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49947500 1871.4745 10208.3952 6927.0338 79.8242 -81352.5418 795.1529 0.0000 0.0000 24492.0031 -36978.6581 311.2476 -61470.6612 -36799.6408 310.0535 448.6676 464.4764 351371.5583 10.1498 9.9316 PRESSURE: 49948000 410.474 -92.9715 199.183 -92.9715 -274.258 206.993 199.183 206.993 -185.761 GPRESSURE: 49948000 293.938 -71.7487 319.363 -90.3359 -219.085 36.6249 174.163 51.2649 -123.167 PRESSAVG: 49948000 32.6714 10.8353 -43.7747 10.8353 15.0629 9.23075 -43.7747 9.23075 19.2317 GPRESSAVG: 49948000 32.3455 10.4804 -42.5988 12.2559 15.9993 10.7326 -44.8633 7.32849 17.7206 TIMING: 49948000 CPU: 109224, 0.00963074/step Wall: 109224, 0.00963074/step, 0.139111 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49948000 1862.5642 10518.5941 6829.1845 95.8381 -81166.6504 563.1441 0.0000 0.0000 24418.8970 -36878.4284 310.3185 -61297.3254 -36705.5472 310.9993 -16.5148 -16.1047 352118.4174 22.3220 22.0218 LDB: ============= START OF LOAD BALANCING ============== 109227 LDB: ============== END OF LOAD BALANCING =============== 109227 LDB: =============== DONE WITH MIGRATION ================ 109227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109227 LDB: Largest compute 98 load 0.045192 is 13.7% of average load 0.329824 LDB: Average compute 0.012407 is 3.8% of average load 0.329824 LDB: TIME 109227 LOAD: AVG 0.329824 MAX 0.351531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109227 LOAD: AVG 0.329824 MAX 0.351531 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109227 LOAD: AVG 0.329824 MAX 0.348054 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109227 LDB: =============== DONE WITH MIGRATION ================ 109227 Info: useSync: 1 useProxySync: 0 PRESSURE: 49948500 -207.539 198.292 -229.12 198.292 -222.255 -306.287 -229.12 -306.287 159.662 GPRESSURE: 49948500 -138.309 58.6507 -214.055 303.475 -260.642 -314.197 -100.983 -101.478 206.837 PRESSAVG: 49948500 -10.7956 32.2887 -12.3651 32.2887 -3.98423 -10.4956 -12.3651 -10.4956 -5.85327 GPRESSAVG: 49948500 -10.6568 32.4798 -16.1183 32.2628 -4.27766 -10.814 -11.9244 -9.20996 -6.21198 TIMING: 49948500 CPU: 109229, 0.00972975/step Wall: 109229, 0.00972975/step, 0.139189 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49948500 1955.9200 10479.7750 6885.5887 96.9345 -81460.4328 673.6333 0.0000 0.0000 24430.9468 -36937.6345 310.4717 -61368.5813 -36765.1871 310.8397 -90.0439 -64.0379 350886.9933 -6.8777 -7.0488 PRESSURE: 49949000 460.905 -128.139 -112.46 -128.139 -584.241 -230.192 -112.46 -230.192 583.156 GPRESSURE: 49949000 407.444 2.13401 -91.4991 -115.829 -424.583 -268.582 -244.869 -134.696 531.57 PRESSAVG: 49949000 73.4727 90.96 9.1973 90.96 -9.55106 11.893 9.1973 11.893 16.105 GPRESSAVG: 49949000 73.3304 89.5737 9.65538 90.1629 -8.59815 13.707 10.0094 12.0142 13.4819 TIMING: 49949000 CPU: 109234, 0.00961708/step Wall: 109234, 0.00961708/step, 0.136242 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49949000 1918.2505 10476.5271 6802.3254 87.3838 -81265.7790 612.8096 0.0000 0.0000 24404.3077 -36964.1749 310.1331 -61368.4825 -36794.6494 310.4502 153.2733 171.4773 350909.3627 26.6756 26.0714 PRESSURE: 49949500 385.843 225.318 195.225 225.318 364.327 178.63 195.225 178.63 -451.036 GPRESSURE: 49949500 360.763 275.445 165.658 355.244 288.772 107.388 183.468 -32.9528 -287.803 PRESSAVG: 49949500 23.2137 31.5182 -41.5156 31.5182 -23.5926 -42.0253 -41.5156 -42.0253 16.5745 GPRESSAVG: 49949500 21.5092 32.451 -39.8044 30.3394 -26.3304 -43.539 -42.3898 -42.3977 18.6876 TIMING: 49949500 CPU: 109238, 0.00964184/step Wall: 109238, 0.00964184/step, 0.135254 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49949500 1918.9218 10318.7970 6810.8718 81.9397 -81498.9581 672.8084 0.0000 0.0000 24470.6605 -37224.9591 310.9763 -61695.6196 -37032.4158 309.8590 99.7117 120.5774 352265.2442 5.3986 4.6221 LDB: ============= START OF LOAD BALANCING ============== 109243 LDB: ============== END OF LOAD BALANCING =============== 109243 LDB: =============== DONE WITH MIGRATION ================ 109243 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109243 LDB: Largest compute 100 load 0.044155 is 13.4% of average load 0.329502 LDB: Average compute 0.012398 is 3.8% of average load 0.329502 LDB: TIME 109243 LOAD: AVG 0.329502 MAX 0.359449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109243 LOAD: AVG 0.329502 MAX 0.359449 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109243 LOAD: AVG 0.329502 MAX 0.349116 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109243 LDB: =============== DONE WITH MIGRATION ================ 109243 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 -308.716 -85.2402 -325.526 -85.2402 -63.4806 -283.015 -325.526 -283.015 -137.462 GPRESSURE: 49950000 -282.019 -145.335 -135.232 -295.762 -88.8757 -231.863 -239.862 -356.57 -71.5311 PRESSAVG: 49950000 -3.34841 36.5218 -12.5513 36.5218 11.7571 -23.0167 -12.5513 -23.0167 -32.8889 GPRESSAVG: 49950000 -2.24295 36.476 -11.334 37.9945 11.4814 -24.6064 -12.6599 -20.3143 -33.0485 TIMING: 49950000 CPU: 109243, 0.00970256/step Wall: 109243, 0.00970256/step, 0.134758 hours remaining, 3958.652344 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: 49950000 1847.8733 10395.1893 6863.6118 96.0811 -81584.1569 907.6572 0.0000 0.0000 24374.2796 -37099.4646 309.7515 -61473.7442 -36918.3018 309.9287 -169.8864 -147.4752 352862.5774 -8.1601 -7.9367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49950000 PRESSURE: 49950500 12.0706 112.553 -592.776 112.553 125.929 -357.855 -592.776 -357.855 -182.583 GPRESSURE: 49950500 -71.2159 211.25 -390.252 184.302 141.806 -441.518 -667.997 -103.288 -83.6892 PRESSAVG: 49950500 8.22232 -8.46724 24.7171 -8.46724 7.50716 -27.0327 24.7171 -27.0327 18.2451 GPRESSAVG: 49950500 7.97914 -9.31097 25.7275 -9.93859 6.82423 -25.7333 25.1077 -26.473 16.843 TIMING: 49950500 CPU: 109248, 0.0096155/step Wall: 109248, 0.0096155/step, 0.132213 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49950500 1895.2895 10440.3435 6863.6747 79.8885 -81471.7347 658.4811 0.0000 0.0000 24472.8672 -37061.1901 311.0044 -61534.0573 -36871.9952 310.1403 -14.8611 -4.3663 351285.8028 11.3248 10.5488 PRESSURE: 49951000 -114.264 -125.129 -377.706 -125.129 -376.223 317.633 -377.706 317.633 221.504 GPRESSURE: 49951000 -20.4307 -79.8743 -420.601 -17.619 -291.515 292.667 -177.573 160.95 88.6128 PRESSAVG: 49951000 3.93457 11.4658 9.93871 11.4658 29.1589 38.8276 9.93871 38.8276 10.4935 GPRESSAVG: 49951000 3.27546 11.106 10.1932 11.6283 28.6422 38.3073 11.1459 37.0035 10.3834 TIMING: 49951000 CPU: 109253, 0.00970943/step Wall: 109253, 0.00970942/step, 0.132156 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49951000 1829.0261 10378.4354 6877.9935 88.6197 -81526.5723 710.4236 0.0000 0.0000 24256.4660 -37385.6081 308.2543 -61642.0740 -37206.4126 309.5382 -89.6609 -74.4442 350753.6156 14.5290 14.1003 LDB: ============= START OF LOAD BALANCING ============== 109258 LDB: ============== END OF LOAD BALANCING =============== 109258 LDB: =============== DONE WITH MIGRATION ================ 109258 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109258 LDB: Largest compute 100 load 0.043219 is 13.1% of average load 0.331150 LDB: Average compute 0.012441 is 3.8% of average load 0.331150 LDB: TIME 109258 LOAD: AVG 0.33115 MAX 0.362386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109258 LOAD: AVG 0.33115 MAX 0.362386 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109258 LOAD: AVG 0.33115 MAX 0.349961 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109258 LDB: =============== DONE WITH MIGRATION ================ 109258 Info: useSync: 1 useProxySync: 0 PRESSURE: 49951500 -38.5479 158.725 -309.636 158.725 -269.425 42.5609 -309.636 42.5609 -66.5681 GPRESSURE: 49951500 34.9713 245.439 -360.852 99.8796 -237.201 121.155 -72.3992 -105.717 -98.3712 PRESSAVG: 49951500 6.68949 -39.8484 24.6745 -39.8484 -7.31883 87.1843 24.6745 87.1843 -22.2273 GPRESSAVG: 49951500 5.17143 -41.2985 25.9107 -41.7745 -6.49243 86.4872 23.9136 86.0707 -21.9732 TIMING: 49951500 CPU: 109258, 0.00968012/step Wall: 109258, 0.00968012/step, 0.130413 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49951500 1905.6044 10351.3289 6904.5009 93.8285 -81643.7487 739.2790 0.0000 0.0000 24450.9681 -37198.2389 310.7261 -61649.2070 -37017.7581 308.6533 -124.8469 -100.2003 350435.2657 -7.6189 -7.7647 PRESSURE: 49952000 -318.853 -233.175 -414.288 -233.175 -522.231 200.706 -414.288 200.706 -130.908 GPRESSURE: 49952000 -305.478 -190.832 -353.041 -259.438 -465.746 172.018 -211.04 98.3383 -137.909 PRESSAVG: 49952000 -3.475 32.0182 -40.6785 32.0182 -61.4817 -12.4795 -40.6785 -12.4795 12.0151 GPRESSAVG: 49952000 -3.40096 30.7377 -39.3449 32.0806 -62.7967 -13.6827 -40.181 -11.8696 11.6328 TIMING: 49952000 CPU: 109263, 0.00966076/step Wall: 109263, 0.00966076/step, 0.12881 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49952000 1927.5649 10373.0143 6867.9226 88.3498 -81439.8508 584.7276 0.0000 0.0000 24383.1851 -37215.0866 309.8647 -61598.2717 -37039.2973 309.3420 -323.9973 -303.0442 350825.5533 -17.6472 -18.1883 PRESSURE: 49952500 189.154 -7.66606 -173.032 -7.66606 -285.445 197.044 -173.032 197.044 141.477 GPRESSURE: 49952500 132.366 39.5866 -256.65 -10.6038 -234.096 260.747 -289.21 108.832 147.561 PRESSAVG: 49952500 37.5342 -10.3061 -20.6459 -10.3061 -27.0933 40.0094 -20.6459 40.0094 -11.5437 GPRESSAVG: 49952500 37.0149 -11.4041 -18.3773 -10.1771 -28.5548 41.6085 -21.2331 39.1488 -10.2527 TIMING: 49952500 CPU: 109267, 0.00963129/step Wall: 109267, 0.00963129/step, 0.127079 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49952500 1902.6177 10444.4031 6892.9774 80.5996 -81610.7764 641.1212 0.0000 0.0000 24298.2369 -37350.8205 308.7852 -61649.0574 -37162.0242 308.6099 15.0621 15.2772 350673.5621 -0.3676 -0.5975 LDB: ============= START OF LOAD BALANCING ============== 109273 LDB: ============== END OF LOAD BALANCING =============== 109273 LDB: =============== DONE WITH MIGRATION ================ 109273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109274 LDB: Largest compute 100 load 0.047482 is 14.3% of average load 0.331990 LDB: Average compute 0.012468 is 3.8% of average load 0.331990 LDB: TIME 109274 LOAD: AVG 0.33199 MAX 0.368789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109274 LOAD: AVG 0.33199 MAX 0.368789 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109274 LOAD: AVG 0.33199 MAX 0.351723 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109274 LDB: =============== DONE WITH MIGRATION ================ 109274 Info: useSync: 1 useProxySync: 0 PRESSURE: 49953000 701.234 167.886 120.015 167.886 303.061 -95.5238 120.015 -95.5238 -892.614 GPRESSURE: 49953000 757.431 247.78 31.2687 44.4626 201.242 -60.6656 88.5486 -41.0655 -769.405 PRESSAVG: 49953000 2.11055 31.3192 -59.7743 31.3192 -39.659 -38.5559 -59.7743 -38.5559 28.0597 GPRESSAVG: 49953000 1.47215 32.2697 -59.2508 31.4312 -38.1682 -39.0921 -59.3834 -39.8092 28.5171 TIMING: 49953000 CPU: 109272, 0.00970647/step Wall: 109272, 0.00970647/step, 0.126723 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49953000 1855.9654 10438.4179 6825.5017 96.2396 -81573.5447 599.3713 0.0000 0.0000 24456.8364 -37301.2123 310.8007 -61758.0487 -37118.5213 308.1351 37.2271 63.0892 349587.7965 -3.1629 -2.7263 PRESSURE: 49953500 44.5359 -341.163 50.2057 -341.163 316.182 -373.46 50.2057 -373.46 -81.4394 GPRESSURE: 49953500 90.1831 -366.724 -15.217 -319.465 423.898 -319.398 -78.6408 -563.959 -185.931 PRESSAVG: 49953500 -19.513 11.0844 -16.9585 11.0844 0.295243 -29.545 -16.9585 -29.545 4.66875 GPRESSAVG: 49953500 -20.5784 12.4791 -16.3332 11.5267 2.12949 -31.7415 -16.1538 -30.1129 4.39574 TIMING: 49953500 CPU: 109277, 0.00968382/step Wall: 109277, 0.00968382/step, 0.125083 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49953500 1875.8985 10345.5723 6918.8510 84.9548 -81900.1655 920.7757 0.0000 0.0000 24413.9094 -37340.2038 310.2551 -61754.1131 -37155.9824 309.5300 93.0929 109.3833 350054.4925 -4.8497 -4.6844 PRESSURE: 49954000 105.66 246.653 229.157 246.653 15.593 -131.717 229.157 -131.717 -387.375 GPRESSURE: 49954000 40.867 474.869 246.601 141.898 38.5294 -225.575 55.7087 -144.798 -333.052 PRESSAVG: 49954000 13.1594 50.8169 -20.8549 50.8169 17.7751 3.31031 -20.8549 3.31031 -1.19719 GPRESSAVG: 49954000 13.0337 51.4711 -20.794 52.3696 18.6782 2.42452 -18.3662 2.35172 -0.736983 TIMING: 49954000 CPU: 109282, 0.00969226/step Wall: 109282, 0.00969226/step, 0.123846 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49954000 1886.7037 10616.7179 6861.5000 73.4700 -81452.2454 468.7700 0.0000 0.0000 24474.9653 -37070.1186 311.0310 -61545.0839 -36893.0769 309.5388 -88.7073 -84.5519 350707.8885 9.9125 10.3250 PRESSURE: 49954500 -276.419 -477.982 103.061 -477.982 -61.8665 302.788 103.061 302.788 -44.4811 GPRESSURE: 49954500 -276.9 -459.703 96.8752 -425.831 -63.9333 343.482 -63.5196 338.693 -17.2886 PRESSAVG: 49954500 28.4365 63.3038 13.2285 63.3038 -23.3951 22.7467 13.2285 22.7467 -16.66 GPRESSAVG: 49954500 26.5478 62.7639 13.615 64.18 -21.0678 22.4558 11.5133 23.4176 -16.1483 TIMING: 49954500 CPU: 109287, 0.00966834/step Wall: 109287, 0.00966834/step, 0.122197 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49954500 1893.3643 10564.3605 6895.3990 82.8420 -81378.5003 643.3511 0.0000 0.0000 24559.4264 -36739.7570 312.1044 -61299.1834 -36558.9877 311.4942 -127.5890 -119.3739 351087.8340 -3.8729 -3.5561 LDB: ============= START OF LOAD BALANCING ============== 109289 LDB: ============== END OF LOAD BALANCING =============== 109289 LDB: =============== DONE WITH MIGRATION ================ 109289 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109289 LDB: Largest compute 100 load 0.047404 is 14.4% of average load 0.329787 LDB: Average compute 0.012434 is 3.8% of average load 0.329787 LDB: TIME 109289 LOAD: AVG 0.329787 MAX 0.351844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109289 LOAD: AVG 0.329787 MAX 0.351844 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109289 LOAD: AVG 0.329787 MAX 0.349343 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109289 LDB: =============== DONE WITH MIGRATION ================ 109289 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 -296.412 110.611 -203.459 110.611 801.534 200.371 -203.459 200.371 -188.803 GPRESSURE: 49955000 -142.081 97.5545 -104.665 192.629 644.647 249.33 -151.119 256.391 -119.666 PRESSAVG: 49955000 -2.4752 42.6553 -7.71213 42.6553 50.1978 -12.7156 -7.71213 -12.7156 -18.2757 GPRESSAVG: 49955000 -2.00458 43.2909 -8.41362 41.5865 51.2086 -12.417 -7.88321 -14.5486 -20.5501 TIMING: 49955000 CPU: 109292, 0.00968695/step Wall: 109292, 0.00968695/step, 0.121087 hours remaining, 3958.652344 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: 49955000 1787.7093 10443.7455 6885.4537 87.9895 -81474.2609 737.0774 0.0000 0.0000 24414.4241 -37117.8616 310.2617 -61532.2856 -36940.5289 311.1014 105.4397 127.6332 352441.2570 9.8156 9.5513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49955000 PRESSURE: 49955500 40.4499 281.688 -155.29 281.688 -122.806 104.572 -155.29 104.572 -54.7137 GPRESSURE: 49955500 124.517 173.039 -180.804 273.146 -116.641 72.2603 -160.449 40.0442 -56.5857 PRESSAVG: 49955500 7.90685 83.9529 3.0268 83.9529 21.5534 15.4683 3.0268 15.4683 26.3541 GPRESSAVG: 49955500 8.30175 82.6774 3.70541 84.9583 20.1153 15.8866 1.4777 15.3895 29.3373 TIMING: 49955500 CPU: 109296, 0.0096626/step Wall: 109296, 0.0096626/step, 0.11944 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49955500 1877.5263 10516.9439 6910.2138 89.0663 -81652.7133 701.5851 0.0000 0.0000 24297.7950 -37259.5829 308.7795 -61557.3778 -37090.8008 309.2911 -45.6898 -16.2367 351090.1648 18.6048 19.2514 PRESSURE: 49956000 -308.177 -289.645 -219.78 -289.645 -194.695 9.23667 -219.78 9.23667 205.487 GPRESSURE: 49956000 -211.168 -238.287 -200.836 -272.737 -292.637 -29.3808 -317.485 73.441 256.244 PRESSAVG: 49956000 5.66988 23.0627 1.3335 23.0627 24.2162 -15.0567 1.3335 -15.0567 33.7335 GPRESSAVG: 49956000 6.70035 23.2826 0.722093 21.4551 24.4973 -14.6758 0.425753 -15.0088 33.6235 TIMING: 49956000 CPU: 109301, 0.00976048/step Wall: 109301, 0.00976048/step, 0.119295 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49956000 1886.0018 10426.0184 6880.1234 83.9148 -81535.2461 667.4549 0.0000 0.0000 24394.4200 -37197.3128 310.0075 -61591.7328 -37008.1934 309.9179 -99.1285 -82.5202 350656.7395 21.2065 21.6071 LDB: ============= START OF LOAD BALANCING ============== 109304 LDB: ============== END OF LOAD BALANCING =============== 109304 LDB: =============== DONE WITH MIGRATION ================ 109305 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109305 LDB: Largest compute 2527 load 0.050069 is 15.1% of average load 0.332275 LDB: Average compute 0.012537 is 3.8% of average load 0.332275 LDB: TIME 109305 LOAD: AVG 0.332275 MAX 0.363984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109305 LOAD: AVG 0.332275 MAX 0.363984 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109305 LOAD: AVG 0.332275 MAX 0.350822 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109305 LDB: =============== DONE WITH MIGRATION ================ 109305 Info: useSync: 1 useProxySync: 0 PRESSURE: 49956500 338.052 -91.1316 -56.0617 -91.1316 -343.445 182.471 -56.0617 182.471 -184.663 GPRESSURE: 49956500 360.463 -165.945 -61.2126 -57.2896 -105.785 206.27 48.6582 89.1858 -385.349 PRESSAVG: 49956500 24.8888 31.9956 6.39267 31.9956 7.453 44.0762 6.39267 44.0762 1.9196 GPRESSAVG: 49956500 23.1622 32.9899 5.27231 31.9698 8.86382 43.5307 7.79718 44.1437 3.07206 TIMING: 49956500 CPU: 109306, 0.0097548/step Wall: 109306, 0.0097548/step, 0.117871 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49956500 1970.0706 10461.8284 6867.6840 95.8858 -81541.5531 773.4182 0.0000 0.0000 24139.2389 -37233.4273 306.7646 -61372.6662 -37059.5269 308.9968 -63.3520 -43.5570 350760.1242 11.4205 11.6994 PRESSURE: 49957000 5.25614 -42.554 33.2382 -42.554 546.564 -168.008 33.2382 -168.008 606.298 GPRESSURE: 49957000 72.8184 158.334 80.6953 159.068 523.072 -258.928 -45.4875 -203.669 605.333 PRESSAVG: 49957000 -21.2064 -19.6734 -12.8499 -19.6734 -10.25 23.0109 -12.8499 23.0109 9.49667 GPRESSAVG: 49957000 -20.6776 -20.4316 -12.5892 -18.6411 -9.94978 23.7194 -14.5912 21.2884 8.68995 TIMING: 49957000 CPU: 109311, 0.00969239/step Wall: 109311, 0.00969239/step, 0.11577 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49957000 1864.9437 10456.0240 6894.8421 99.5738 -81650.7893 597.5176 0.0000 0.0000 24396.2412 -37341.6468 310.0306 -61737.8880 -37164.8979 309.1459 386.0395 400.4080 349486.4374 -7.3199 -7.3125 PRESSURE: 49957500 -61.2941 -202.991 53.333 -202.991 -119.939 255.866 53.333 255.866 144.132 GPRESSURE: 49957500 72.7249 -303.194 -173.164 -70.4605 -146.599 90.6997 102.752 93.235 78.2922 PRESSAVG: 49957500 1.10307 2.61461 -99.2552 2.61461 57.2132 -33.7442 -99.2552 -33.7442 -2.28978 GPRESSAVG: 49957500 -0.369759 2.87412 -99.3298 3.09111 56.7109 -34.5925 -99.3119 -32.2135 -1.17912 TIMING: 49957500 CPU: 109316, 0.00965505/step Wall: 109316, 0.00965505/step, 0.113983 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49957500 1881.6931 10417.6762 6877.3487 85.6954 -81532.9324 652.8495 0.0000 0.0000 24397.5654 -37220.1041 310.0474 -61617.6695 -37034.5394 309.4735 -12.3669 1.4727 349869.4382 18.6755 18.3873 LDB: ============= START OF LOAD BALANCING ============== 109320 LDB: ============== END OF LOAD BALANCING =============== 109320 LDB: =============== DONE WITH MIGRATION ================ 109320 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109320 LDB: Largest compute 100 load 0.047118 is 14.2% of average load 0.331799 LDB: Average compute 0.012446 is 3.8% of average load 0.331799 LDB: TIME 109320 LOAD: AVG 0.331799 MAX 0.355566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109320 LOAD: AVG 0.331799 MAX 0.355566 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109320 LOAD: AVG 0.331799 MAX 0.349855 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109320 LDB: =============== DONE WITH MIGRATION ================ 109320 Info: useSync: 1 useProxySync: 0 PRESSURE: 49958000 -625.821 17.9563 160.033 17.9563 -74.3196 213.962 160.033 213.962 -6.35919 GPRESSURE: 49958000 -538.792 1.44709 127.439 13.686 -173.23 442.747 -12.2212 77.6454 -8.92753 PRESSAVG: 49958000 -7.83623 24.873 -56.5472 24.873 10.3779 9.24373 -56.5472 9.24373 39.927 GPRESSAVG: 49958000 -7.49759 26.3189 -55.0716 24.7976 11.2073 9.04553 -56.842 10.7315 41.432 TIMING: 49958000 CPU: 109321, 0.00972175/step Wall: 109321, 0.00972175/step, 0.11342 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49958000 2007.7027 10397.3597 6932.3997 97.4564 -81655.5607 665.2764 0.0000 0.0000 24278.5479 -37276.8179 308.5349 -61555.3658 -37101.9132 309.6165 -235.5000 -240.3165 350033.7740 14.1562 15.0472 PRESSURE: 49958500 94.0494 199.697 -406.925 199.697 -78.7651 -203.371 -406.925 -203.371 320.577 GPRESSURE: 49958500 63.3779 312.726 -597.714 183.788 37.7199 -240.981 -162.617 -305.939 195.014 PRESSAVG: 49958500 83.7073 -17.1439 -11.9518 -17.1439 -18.5995 -39.6665 -11.9518 -39.6665 16.8207 GPRESSAVG: 49958500 84.8949 -19.5085 -12.9351 -15.9431 -20.6729 -37.9263 -9.06865 -41.4523 17.178 TIMING: 49958500 CPU: 109326, 0.00970828/step Wall: 109326, 0.00970828/step, 0.111915 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49958500 1929.3869 10478.5909 6877.3542 87.7499 -81817.6976 787.4549 0.0000 0.0000 24509.9382 -37147.2226 311.4755 -61657.1608 -36967.7140 310.1195 111.9539 98.7039 349548.8136 27.3095 27.1333 PRESSURE: 49959000 -122.821 -183.365 170.277 -183.365 42.8832 130.904 170.277 130.904 -87.0796 GPRESSURE: 49959000 -93.8161 -246.776 138.797 -122.873 179.49 57.874 439.978 -64.1562 -139.945 PRESSAVG: 49959000 77.9728 -17.5508 43.337 -17.5508 -53.1937 4.02259 43.337 4.02259 -15.7709 GPRESSAVG: 49959000 75.6541 -16.9995 44.6628 -17.6795 -54.8265 3.78766 42.7599 4.9684 -16.1738 TIMING: 49959000 CPU: 109330, 0.00973914/step Wall: 109330, 0.00973914/step, 0.110918 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49959000 1869.7803 10470.9453 6858.5418 96.3110 -81436.2513 726.9752 0.0000 0.0000 24222.5236 -37191.1741 307.8230 -61413.6977 -37010.8032 309.7949 -55.6724 -18.0903 350801.3944 3.0027 1.5513 LDB: ============= START OF LOAD BALANCING ============== 109336 LDB: ============== END OF LOAD BALANCING =============== 109336 LDB: =============== DONE WITH MIGRATION ================ 109336 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109336 LDB: Largest compute 100 load 0.044040 is 13.3% of average load 0.330245 LDB: Average compute 0.012455 is 3.8% of average load 0.330245 LDB: TIME 109336 LOAD: AVG 0.330245 MAX 0.35165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109336 LOAD: AVG 0.330245 MAX 0.35165 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109336 LOAD: AVG 0.330245 MAX 0.349451 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109336 LDB: =============== DONE WITH MIGRATION ================ 109336 Info: useSync: 1 useProxySync: 0 PRESSURE: 49959500 208.016 147.685 532.705 147.685 209.264 134.518 532.705 134.518 -231.036 GPRESSURE: 49959500 185.098 263.702 507.525 175.412 197.498 39.4729 438.457 106.721 -115.72 PRESSAVG: 49959500 54.8641 -51.2499 42.5405 -51.2499 -30.5764 77.2609 42.5405 77.2609 0.539083 GPRESSAVG: 49959500 54.5387 -51.4721 43.9274 -51.634 -29.7849 76.9716 43.6633 74.8136 -0.103685 TIMING: 49959500 CPU: 109335, 0.00965781/step Wall: 109335, 0.00965781/step, 0.10865 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49959500 1915.6121 10534.5247 6826.8613 81.3579 -81714.0383 772.3976 0.0000 0.0000 24575.6762 -37007.6085 312.3109 -61583.2847 -36822.5540 310.7749 62.0813 88.9586 349990.3175 8.2756 8.2167 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 257.411 -245.884 51.2573 -245.884 -330.084 -172.698 51.2573 -172.698 -606.519 GPRESSURE: 49960000 364.742 -242.9 141.405 -152.625 -335.045 -89.4299 -60.0324 -32.726 -667.53 PRESSAVG: 49960000 52.1461 -10.7516 31.3848 -10.7516 -3.97436 21.8591 31.3848 21.8591 -2.64549 GPRESSAVG: 49960000 50.9454 -11.0328 30.6566 -9.08857 -4.10146 22.7485 29.7835 22.8873 -3.70128 TIMING: 49960000 CPU: 109340, 0.00974223/step Wall: 109340, 0.00974223/step, 0.108247 hours remaining, 3958.652344 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: 49960000 1906.2425 10479.6665 6826.4673 85.0848 -81438.5859 597.4360 0.0000 0.0000 24496.0302 -37047.6586 311.2987 -61543.6888 -36863.3447 311.6248 -226.3975 -212.6108 351814.8185 15.1754 14.3809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49960000 PRESSURE: 49960500 15.3097 324.561 57.9081 324.561 -486.341 45.7604 57.9081 45.7604 -550.243 GPRESSURE: 49960500 -104.523 90.3325 51.8653 235.457 -366.316 238.25 28.5629 104.038 -514.307 PRESSAVG: 49960500 18.6256 -26.5129 -40.2943 -26.5129 -14.7655 63.1441 -40.2943 63.1441 -17.3818 GPRESSAVG: 49960500 18.9911 -27.8817 -39.3811 -27.1271 -14.3301 60.9681 -40.8312 63.9355 -17.8486 TIMING: 49960500 CPU: 109345, 0.00977795/step Wall: 109345, 0.00977795/step, 0.107286 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49960500 1890.3624 10370.7096 6790.6654 101.5926 -81402.5869 695.0198 0.0000 0.0000 24278.7769 -37275.4600 308.5379 -61554.2370 -37101.1634 309.8240 -340.4249 -328.3818 352225.8477 -4.5072 -4.3959 LDB: ============= START OF LOAD BALANCING ============== 109351 LDB: ============== END OF LOAD BALANCING =============== 109351 LDB: =============== DONE WITH MIGRATION ================ 109351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109352 LDB: Largest compute 98 load 0.047403 is 14.3% of average load 0.330839 LDB: Average compute 0.012448 is 3.8% of average load 0.330839 LDB: TIME 109352 LOAD: AVG 0.330839 MAX 0.349699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109352 LOAD: AVG 0.330839 MAX 0.349699 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109352 LOAD: AVG 0.330839 MAX 0.349699 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109352 LDB: =============== DONE WITH MIGRATION ================ 109352 Info: useSync: 1 useProxySync: 0 PRESSURE: 49961000 103.841 27.3167 -213.347 27.3167 80.9004 -472.177 -213.347 -472.177 -375.382 GPRESSURE: 49961000 -30.6779 160.771 -250.475 -200.119 129.519 -302.721 74.5254 -534.861 -331.091 PRESSAVG: 49961000 20.9843 -0.685191 14.6253 -0.685191 -7.48172 20.5522 14.6253 20.5522 -19.6438 GPRESSAVG: 49961000 19.1269 -1.39196 14.2567 -1.16013 -6.40879 20.6626 15.7803 20.1874 -20.3475 TIMING: 49961000 CPU: 109350, 0.00976907/step Wall: 109350, 0.00976907/step, 0.105832 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49961000 1943.1163 10483.5509 6829.1911 83.6028 -81662.7309 839.0238 0.0000 0.0000 24422.1846 -37062.0613 310.3603 -61484.2459 -36887.4242 309.5286 -63.5471 -77.4165 351117.5766 -2.0471 -2.5431 PRESSURE: 49961500 -928.177 271.643 -128.317 271.643 -229.465 -38.7648 -128.317 -38.7648 -394.273 GPRESSURE: 49961500 -899.314 367.722 -178.06 46.9855 -232.84 51.0187 -3.24097 72.3493 -338.96 PRESSAVG: 49961500 53.6811 -34.1993 -21.2994 -34.1993 -68.0352 10.7891 -21.2994 10.7891 -23.066 GPRESSAVG: 49961500 54.0186 -35.8467 -19.1756 -34.6138 -69.2831 10.7373 -21.9214 11.9152 -23.2153 TIMING: 49961500 CPU: 109355, 0.00966371/step Wall: 109355, 0.00966371/step, 0.103348 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49961500 1989.1058 10569.9706 6778.4164 85.3931 -81370.3593 505.6709 0.0000 0.0000 24384.8871 -37056.9154 309.8863 -61441.8025 -36881.3651 310.0512 -517.3052 -490.3713 351565.2053 -12.4734 -12.8266 PRESSURE: 49962000 286.946 236.14 -154.004 236.14 -86.534 22.4279 -154.004 22.4279 149.395 GPRESSURE: 49962000 353.069 326.645 -183.427 85.2241 -37.313 108.615 -163.361 60.8156 107.077 PRESSAVG: 49962000 -21.6036 28.5269 -4.9437 28.5269 23.284 25.7321 -4.9437 25.7321 -7.03176 GPRESSAVG: 49962000 -21.9183 28.617 -5.6341 30.2045 24.192 26.8665 -4.24204 26.1383 -7.36982 TIMING: 49962000 CPU: 109360, 0.00968901/step Wall: 109360, 0.00968901/step, 0.102273 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49962000 1918.7150 10397.6765 6802.5704 102.4105 -81629.7758 882.9627 0.0000 0.0000 24470.0268 -37055.4139 310.9683 -61525.4407 -36869.8306 310.0211 116.6024 140.9444 349384.1875 -1.7838 -1.6987 PRESSURE: 49962500 18.463 71.6571 -277.472 71.6571 -373.679 109.56 -277.472 109.56 -260.064 GPRESSURE: 49962500 133.314 -130.172 -355.337 133.851 -441.615 101.79 -167.331 -77.8449 -225.736 PRESSAVG: 49962500 -12.2342 37.275 -40.4528 37.275 -32.2132 6.43045 -40.4528 6.43045 2.55717 GPRESSAVG: 49962500 -11.4886 37.3089 -40.6641 38.2071 -34.4196 7.05657 -39.4396 4.47794 2.95258 TIMING: 49962500 CPU: 109364, 0.00958587/step Wall: 109364, 0.00958587/step, 0.0998528 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49962500 1986.1659 10425.8485 6845.9813 88.6426 -81767.1119 846.4743 0.0000 0.0000 24298.5789 -37275.4205 308.7895 -61573.9994 -37100.1678 309.0181 -205.0935 -178.0125 349783.6861 -13.9634 -14.3185 LDB: ============= START OF LOAD BALANCING ============== 109367 LDB: ============== END OF LOAD BALANCING =============== 109367 LDB: =============== DONE WITH MIGRATION ================ 109367 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109367 LDB: Largest compute 100 load 0.045341 is 13.8% of average load 0.329429 LDB: Average compute 0.012438 is 3.8% of average load 0.329429 LDB: TIME 109367 LOAD: AVG 0.329429 MAX 0.359687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109367 LOAD: AVG 0.329429 MAX 0.359687 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109367 LOAD: AVG 0.329429 MAX 0.348727 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109367 LDB: =============== DONE WITH MIGRATION ================ 109367 Info: useSync: 1 useProxySync: 0 PRESSURE: 49963000 -161.525 -118.865 102.274 -118.865 166.648 -18.3207 102.274 -18.3207 -400.043 GPRESSURE: 49963000 -221.245 -66.5836 67.8572 -128.354 195.13 -39.8687 -27.3584 -8.36704 -245.165 PRESSAVG: 49963000 -29.2262 -5.29952 -56.1409 -5.29952 40.7141 55.9397 -56.1409 55.9397 -2.35861 GPRESSAVG: 49963000 -27.8218 -6.31514 -55.3207 -9.32659 39.7657 56.3713 -57.0405 57.0745 -3.41222 TIMING: 49963000 CPU: 109369, 0.00968931/step Wall: 109369, 0.00968931/step, 0.0995845 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49963000 1883.4160 10463.6219 6882.2405 88.2174 -81735.9013 898.7658 0.0000 0.0000 24539.1700 -36980.4697 311.8470 -61519.6397 -36798.0102 310.3265 -131.6398 -90.4266 350196.2912 3.0431 2.8439 PRESSURE: 49963500 -318.575 120.907 101.979 120.907 87.0074 280.112 101.979 280.112 -201.366 GPRESSURE: 49963500 -316.872 79.2349 69.8705 134.069 -3.95865 327.349 59.6953 302.706 -111.666 PRESSAVG: 49963500 22.5972 5.95424 -16.4928 5.95424 -34.6729 44.9702 -16.4928 44.9702 -6.61321 GPRESSAVG: 49963500 21.3264 6.80515 -16.7034 8.60223 -35.4951 45.2642 -16.2043 44.8585 -4.85867 TIMING: 49963500 CPU: 109374, 0.0096846/step Wall: 109374, 0.0096846/step, 0.0981911 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49963500 1924.5727 10502.8135 6842.0507 92.9914 -81261.0519 640.5430 0.0000 0.0000 24424.0756 -36834.0049 310.3843 -61258.0805 -36656.4504 311.2752 -144.3114 -144.1653 350904.4244 -6.2296 -6.3425 PRESSURE: 49964000 -259.383 200.424 -132.514 200.424 -305.942 342.446 -132.514 342.446 -60.7553 GPRESSURE: 49964000 -289.814 5.56455 -213.696 204.013 -242.24 438.916 -137.979 284.401 -113.647 PRESSAVG: 49964000 -28.3046 33.2946 28.0344 33.2946 53.1642 68.0366 28.0344 68.0366 -27.8703 GPRESSAVG: 49964000 -26.3534 35.0004 28.1743 32.4287 52.5708 68.6142 29.618 66.0467 -27.7316 TIMING: 49964000 CPU: 109379, 0.00964013/step Wall: 109379, 0.00964013/step, 0.0964013 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49964000 1835.1586 10469.4338 6898.4184 93.9321 -81297.2407 614.0285 0.0000 0.0000 24542.9116 -36843.3576 311.8945 -61386.2692 -36655.6993 311.0560 -208.6933 -215.2336 352905.1051 -1.0036 -0.5047 LDB: ============= START OF LOAD BALANCING ============== 109382 LDB: ============== END OF LOAD BALANCING =============== 109382 LDB: =============== DONE WITH MIGRATION ================ 109382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109382 LDB: Largest compute 100 load 0.048720 is 14.8% of average load 0.328958 LDB: Average compute 0.012398 is 3.8% of average load 0.328958 LDB: TIME 109382 LOAD: AVG 0.328958 MAX 0.360083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109382 LOAD: AVG 0.328958 MAX 0.360083 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109382 LOAD: AVG 0.328958 MAX 0.348406 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109382 LDB: =============== DONE WITH MIGRATION ================ 109382 Info: useSync: 1 useProxySync: 0 PRESSURE: 49964500 19.4373 362.201 426.774 362.201 67.6988 94.2471 426.774 94.2471 82.1723 GPRESSURE: 49964500 -5.34109 393.324 307.655 325.804 141.299 -38.2364 263.799 114.425 112.365 PRESSAVG: 49964500 -6.28789 20.2892 31.2842 20.2892 -8.16297 -4.5233 31.2842 -4.5233 -26.5974 GPRESSAVG: 49964500 -5.93001 22.7048 30.0428 20.9917 -6.19413 -5.30322 30.5603 -2.18753 -25.6471 TIMING: 49964500 CPU: 109384, 0.00963306/step Wall: 109384, 0.00963306/step, 0.0949927 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49964500 1866.2127 10453.7114 6895.5685 77.7760 -81401.1481 787.0745 0.0000 0.0000 24591.8716 -36728.9334 312.5167 -61320.8050 -36537.9197 311.4977 56.4361 82.7745 351236.5740 -13.6827 -12.5904 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 133.728 -66.0631 -51.21 -66.0631 -211.007 56.7439 -51.21 56.7439 49.2173 GPRESSURE: 49965000 113.044 -75.7641 -61.5472 -43.6226 -62.3619 70.067 -214.547 87.6958 -2.02476 PRESSAVG: 49965000 -11.4126 33.5511 25.7254 33.5511 -17.9523 40.0523 25.7254 40.0523 15.252 GPRESSAVG: 49965000 -12.5936 33.0232 24.4841 34.4104 -20.1037 42.1315 26.2727 39.4869 15.2992 TIMING: 49965000 CPU: 109389, 0.00965668/step Wall: 109389, 0.00965668/step, 0.0938844 hours remaining, 3958.652344 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: 49965000 1879.9134 10451.9348 6874.1979 85.1987 -81401.6789 580.9083 0.0000 0.0000 24654.7896 -36874.7362 313.3163 -61529.5258 -36688.2985 311.6597 -9.3539 16.2192 351585.9526 -4.7043 -5.7993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49965000 PRESSURE: 49965500 -417.347 -71.3966 -190.417 -71.3966 34.1778 -24.0412 -190.417 -24.0412 -575.847 GPRESSURE: 49965500 -338.218 -260.745 -175.587 -8.80124 130.692 69.7749 -118.021 -106.306 -657.585 PRESSAVG: 49965500 50.683 -14.9893 24.5809 -14.9893 -38.0925 19.9126 24.5809 19.9126 -22.2903 GPRESSAVG: 49965500 50.6168 -16.7972 24.1005 -14.7422 -37.3016 18.4808 25.2127 18.836 -22.7748 TIMING: 49965500 CPU: 109393, 0.00965682/step Wall: 109393, 0.00965682/step, 0.0925446 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49965500 1908.1150 10423.5807 6860.8939 91.1841 -81012.7391 468.6976 0.0000 0.0000 24521.3850 -36738.8828 311.6210 -61260.2678 -36547.6783 311.3097 -319.6721 -288.3701 352966.5408 -3.2333 -3.1532 LDB: ============= START OF LOAD BALANCING ============== 109398 LDB: ============== END OF LOAD BALANCING =============== 109398 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109398 LDB: ============= START OF LOAD BALANCING ============== 109398 LDB: Largest compute 2600 load 0.042765 is 13.0% of average load 0.328573 LDB: Average compute 0.012420 is 3.8% of average load 0.328573 LDB: TIME 109398 LOAD: AVG 0.328573 MAX 0.354049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109398 LOAD: AVG 0.328573 MAX 0.354049 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109398 LOAD: AVG 0.328573 MAX 0.348119 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109398 LDB: =============== DONE WITH MIGRATION ================ 109398 Info: useSync: 1 useProxySync: 0 PRESSURE: 49966000 126.141 -277.778 -35.3485 -277.778 -260.946 119.709 -35.3485 119.709 -219.55 GPRESSURE: 49966000 146.61 -424.456 93.7412 -147.075 -157.142 -0.850608 -4.18845 220.801 -277.992 PRESSAVG: 49966000 -41.7121 14.2245 2.30345 14.2245 31.0615 -67.154 2.30345 -67.154 -3.60507 GPRESSAVG: 49966000 -41.2144 14.4757 3.67388 14.8318 32.3133 -66.9807 2.81995 -68.4873 -3.55281 TIMING: 49966000 CPU: 109398, 0.00968878/step Wall: 109398, 0.00968878/step, 0.0915051 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49966000 1885.7847 10372.6751 6891.0168 99.1348 -80985.8714 551.9332 0.0000 0.0000 24390.2254 -36795.1013 309.9542 -61185.3267 -36619.2028 310.6506 -118.1182 -96.1748 350618.3601 -4.7519 -4.1513 PRESSURE: 49966500 283.643 -154.911 14.608 -154.911 192.751 -177.764 14.608 -177.764 100.429 GPRESSURE: 49966500 263.684 -194.138 31.1506 -346.823 230.4 38.8216 12.4992 142.208 85.8214 PRESSAVG: 49966500 27.8265 -36.8417 -41.8 -36.8417 24.8264 -76.606 -41.8 -76.606 22.2266 GPRESSAVG: 49966500 26.9726 -37.2675 -41.6871 -37.7631 23.8494 -77.6032 -41.7052 -74.4872 22.1221 TIMING: 49966500 CPU: 109403, 0.00968219/step Wall: 109403, 0.00968219/step, 0.0900981 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49966500 1894.2574 10452.6795 6903.7809 88.1224 -81201.7387 662.2909 0.0000 0.0000 24327.1250 -36873.4827 309.1523 -61200.6077 -36691.3809 311.3529 192.2746 193.3016 349757.0151 24.9598 24.3147 PRESSURE: 49967000 -139.528 185.485 78.1587 185.485 25.7808 -44.2397 78.1587 -44.2397 38.0385 GPRESSURE: 49967000 -128.769 55.4576 61.173 179.009 166.44 47.2732 115.569 16.3328 -38.2711 PRESSAVG: 49967000 60.6091 -22.3022 -30.3501 -22.3022 -27.949 -2.19831 -30.3501 -2.19831 7.62231 GPRESSAVG: 49967000 59.5563 -23.0653 -30.6956 -20.7743 -28.3482 -1.56159 -30.7287 -3.31655 8.28285 TIMING: 49967000 CPU: 109408, 0.00959949/step Wall: 109408, 0.00959949/step, 0.0879953 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49967000 1885.0278 10464.5787 6859.0447 90.5410 -81645.1044 723.6591 0.0000 0.0000 24548.0227 -37074.2304 311.9595 -61622.2531 -36888.8077 310.1001 -25.2364 -0.2002 350227.3800 13.4275 13.1637 LDB: ============= START OF LOAD BALANCING ============== 109413 LDB: ============== END OF LOAD BALANCING =============== 109413 LDB: =============== DONE WITH MIGRATION ================ 109413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109413 LDB: Largest compute 2527 load 0.046304 is 14.0% of average load 0.330613 LDB: Average compute 0.012453 is 3.8% of average load 0.330613 LDB: TIME 109413 LOAD: AVG 0.330613 MAX 0.352483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109413 LOAD: AVG 0.330613 MAX 0.352483 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109413 LOAD: AVG 0.330613 MAX 0.349702 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109413 LDB: =============== DONE WITH MIGRATION ================ 109413 Info: useSync: 1 useProxySync: 0 PRESSURE: 49967500 -338.068 -76.3211 19.3892 -76.3211 -12.0913 172.601 19.3892 172.601 58.874 GPRESSURE: 49967500 -171.825 -100.999 42.2214 -112.12 33.4951 182.328 78.6815 178.07 31.6081 PRESSAVG: 49967500 33.6703 -47.7177 -57.476 -47.7177 -27.9225 -24.3814 -57.476 -24.3814 40.4015 GPRESSAVG: 49967500 35.444 -48.3338 -55.8027 -49.5555 -29.7483 -24.7291 -54.7408 -23.9725 38.4144 TIMING: 49967500 CPU: 109413, 0.00964301/step Wall: 109413, 0.00964301/step, 0.0870549 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49967500 1917.5514 10438.5826 6861.1056 96.9754 -81724.9664 725.1582 0.0000 0.0000 24509.9580 -37175.6351 311.4757 -61685.5931 -36997.1096 310.3688 -97.0951 -35.5741 349377.7210 15.3831 14.7034 PRESSURE: 49968000 94.1781 105.277 51.5804 105.277 -44.1951 116.771 51.5804 116.771 30.2398 GPRESSURE: 49968000 -0.183771 -124.23 -41.5989 180.592 0.517353 -130.66 -148.705 193.091 103.16 PRESSAVG: 49968000 48.3994 -0.2919 56.9658 -0.2919 -28.7123 -3.25191 56.9658 -3.25191 12.4071 GPRESSAVG: 49968000 46.1859 -1.74428 56.3486 1.62432 -28.0587 -6.0666 55.4354 -1.57782 12.6767 TIMING: 49968000 CPU: 109418, 0.00963922/step Wall: 109418, 0.00963922/step, 0.0856819 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49968000 1892.6552 10464.9280 6867.3467 89.0084 -81561.0030 775.6300 0.0000 0.0000 24471.2653 -37000.1695 310.9840 -61471.4348 -36817.4349 310.3177 26.7410 34.4979 352084.5402 10.6981 10.2680 PRESSURE: 49968500 2.13837 56.5158 39.565 56.5158 380.467 -197.023 39.565 -197.023 340.01 GPRESSURE: 49968500 88.1945 -73.3529 97.3796 29.0726 318.149 -162.048 52.072 -215.548 316.817 PRESSAVG: 49968500 45.2014 -13.1886 -51.7995 -13.1886 -24.2024 48.6514 -51.7995 48.6514 11.1232 GPRESSAVG: 49968500 45.5028 -12.5826 -52.6191 -10.9413 -25.3032 49.3985 -50.8426 47.5411 10.2797 TIMING: 49968500 CPU: 109422, 0.00964688/step Wall: 109422, 0.00964688/step, 0.0844102 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49968500 1881.7219 10332.4774 6899.7791 88.7499 -81402.8315 672.5946 0.0000 0.0000 24194.5590 -37332.9496 307.4676 -61527.5086 -37158.0971 309.2975 240.8718 241.0537 350228.2151 10.7074 10.1598 LDB: ============= START OF LOAD BALANCING ============== 109428 LDB: ============== END OF LOAD BALANCING =============== 109428 LDB: =============== DONE WITH MIGRATION ================ 109428 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109429 LDB: Largest compute 2514 load 0.047854 is 14.4% of average load 0.331393 LDB: Average compute 0.012434 is 3.8% of average load 0.331393 LDB: TIME 109429 LOAD: AVG 0.331393 MAX 0.354831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109429 LOAD: AVG 0.331393 MAX 0.354831 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109429 LOAD: AVG 0.331393 MAX 0.349868 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109429 LDB: =============== DONE WITH MIGRATION ================ 109429 Info: useSync: 1 useProxySync: 0 PRESSURE: 49969000 -136.922 -67.1972 27.514 -67.1972 -37.966 146.669 27.514 146.669 248.552 GPRESSURE: 49969000 -114.833 -127.974 44.7129 30.8021 5.92216 188.051 -75.8196 131.203 206.71 PRESSAVG: 49969000 12.5695 -32.5016 -28.7269 -32.5016 -66.1645 44.5095 -28.7269 44.5095 -13.8911 GPRESSAVG: 49969000 12.5435 -29.9697 -29.6348 -30.5477 -66.1979 42.8747 -30.3204 45.4498 -13.4169 TIMING: 49969000 CPU: 109427, 0.00979792/step Wall: 109427, 0.00979792/step, 0.084371 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49969000 1885.5514 10542.6147 6863.1837 86.6608 -81299.4154 631.0833 0.0000 0.0000 24410.2772 -36880.0443 310.2090 -61290.3215 -36709.8295 309.1505 24.5546 32.5995 351871.8457 -22.4954 -22.3571 PRESSURE: 49969500 -109.159 -176.323 -157.076 -176.323 57.0415 -6.61335 -157.076 -6.61335 -203.907 GPRESSURE: 49969500 -3.86248 -166.569 -258.9 -89.9428 -53.2122 77.0237 -272.692 -16.5607 -148.821 PRESSAVG: 49969500 -5.52542 -4.01257 -16.155 -4.01257 15.9376 -6.6048 -16.155 -6.6048 -16.3369 GPRESSAVG: 49969500 -4.58122 -5.14872 -16.0932 -4.28833 16.1965 -5.72122 -15.0445 -6.5698 -15.2733 TIMING: 49969500 CPU: 109432, 0.00975984/step Wall: 109432, 0.00975984/step, 0.0826875 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49969500 1945.8792 10633.0346 6804.4095 104.3085 -81321.2855 724.4206 0.0000 0.0000 24617.0838 -36492.1494 312.8371 -61109.2331 -36315.7977 311.9747 -85.3415 -68.6319 350291.1790 -1.9749 -1.2194 WRITING COORDINATES TO DCD FILE AT STEP 49970000 WRITING COORDINATES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49970000 -361.717 154.104 269.194 154.104 -153.443 24.2355 269.194 24.2355 -436.018 GPRESSURE: 49970000 -349.683 256.072 293.473 242.784 -108.163 87.3111 163.496 -119.064 -358.947 PRESSAVG: 49970000 12.6857 -16.8034 -61.5046 -16.8034 7.3832 16.5788 -61.5046 16.5788 -5.74036 GPRESSAVG: 49970000 14.0476 -16.9984 -61.6132 -16.9987 6.71236 16.3756 -62.1472 14.3602 -5.06391 TIMING: 49970000 CPU: 109437, 0.00979175/step Wall: 109437, 0.00979175/step, 0.0815979 hours remaining, 3958.652344 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: 49970000 1869.9518 10507.1773 6856.4408 100.7331 -81191.7772 577.9966 0.0000 0.0000 24626.9725 -36652.5049 312.9628 -61279.4775 -36466.2922 312.8636 -317.0596 -272.2645 350485.5833 4.7762 5.2320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49970000 PRESSURE: 49970500 165.245 121.797 -65.7719 121.797 446.594 -121.272 -65.7719 -121.272 495.832 GPRESSURE: 49970500 310.658 61.5148 6.42666 46.1095 426.262 -117.329 29.5809 -166.873 509.693 PRESSAVG: 49970500 -13.6813 11.4543 -28.6132 11.4543 -25.0672 87.0585 -28.6132 87.0585 -3.56129 GPRESSAVG: 49970500 -12.6227 9.00575 -27.467 9.61418 -26.3092 87.4945 -29.1168 89.0275 -3.77704 TIMING: 49970500 CPU: 109442, 0.00978371/step Wall: 109442, 0.00978371/step, 0.0801721 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49970500 1888.5660 10374.2511 6892.2620 88.3600 -81265.8891 614.8680 0.0000 0.0000 24653.2864 -36754.2955 313.2972 -61407.5820 -36570.5985 312.7999 369.2237 415.5378 349493.0720 -14.1033 -14.2363 LDB: ============= START OF LOAD BALANCING ============== 109444 LDB: ============== END OF LOAD BALANCING =============== 109444 LDB: =============== DONE WITH MIGRATION ================ 109444 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109444 LDB: Largest compute 2514 load 0.046061 is 14.0% of average load 0.329973 LDB: Average compute 0.012484 is 3.8% of average load 0.329973 LDB: TIME 109444 LOAD: AVG 0.329973 MAX 0.359372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109444 LOAD: AVG 0.329973 MAX 0.359372 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109444 LOAD: AVG 0.329973 MAX 0.349473 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109444 LDB: =============== DONE WITH MIGRATION ================ 109444 Info: useSync: 1 useProxySync: 0 PRESSURE: 49971000 -83.1047 -87.818 -230.666 -87.818 -452.374 105.222 -230.666 105.222 99.2433 GPRESSURE: 49971000 -61.3836 85.8874 -203.41 12.7599 -341.597 377.294 -179.337 35.1573 33.4862 PRESSAVG: 49971000 8.25439 27.5839 -45.8413 27.5839 -7.87335 64.4165 -45.8413 64.4165 7.24336 GPRESSAVG: 49971000 5.90807 29.4491 -44.3369 27.5106 -6.98586 64.4077 -44.0416 62.9344 6.77055 TIMING: 49971000 CPU: 109447, 0.00980808/step Wall: 109447, 0.00980808/step, 0.0790096 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49971000 1883.8981 10381.9121 6831.5747 89.8036 -81387.2268 681.9766 0.0000 0.0000 24409.9267 -37108.1350 310.2045 -61518.0616 -36923.2298 311.0149 -145.4118 -123.1649 351249.0639 2.5415 1.8976 PRESSURE: 49971500 284.833 -80.8793 -150.513 -80.8793 535.652 -70.6887 -150.513 -70.6887 -199.807 GPRESSURE: 49971500 209.426 -19.286 -67.818 14.356 409.749 -24.7165 -172.649 -205.672 57.2793 PRESSAVG: 49971500 20.4901 -3.72702 18.4005 -3.72702 -75.9772 56.1448 18.4005 56.1448 -25.821 GPRESSAVG: 49971500 20.3626 -3.49484 18.5111 -4.70721 -76.7309 55.1957 18.7752 56.5124 -26.1908 TIMING: 49971500 CPU: 109452, 0.00987047/step Wall: 109452, 0.00987047/step, 0.0781412 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49971500 1868.6940 10489.8028 6806.6962 81.5266 -81509.3495 739.1331 0.0000 0.0000 24488.8935 -37034.6032 311.2080 -61523.4967 -36857.9912 310.0064 206.8929 225.4847 350655.7269 -27.1027 -27.5197 PRESSURE: 49972000 260.225 -96.1177 120.827 -96.1177 -154.492 -116.05 120.827 -116.05 528.972 GPRESSURE: 49972000 196.752 -115.414 -0.391407 26.4507 -18.2588 -18.9877 140.689 -65.6389 445.15 PRESSAVG: 49972000 -37.3002 -18.3127 -2.65653 -18.3127 10.5054 15.2412 -2.65653 15.2412 -10.6513 GPRESSAVG: 49972000 -36.9544 -18.5598 -3.54046 -16.2192 12.9502 13.1823 -3.98033 13.8884 -10.6015 TIMING: 49972000 CPU: 109457, 0.00984052/step Wall: 109457, 0.00984052/step, 0.0765374 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49972000 1910.7615 10549.1645 6862.1626 92.1963 -81360.8488 489.4652 0.0000 0.0000 24513.5547 -36943.5441 311.5214 -61457.0988 -36761.1854 310.0532 211.5683 207.8808 350244.8998 -12.4821 -11.5352 LDB: ============= START OF LOAD BALANCING ============== 109460 LDB: ============== END OF LOAD BALANCING =============== 109460 LDB: =============== DONE WITH MIGRATION ================ 109460 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109460 LDB: Largest compute 100 load 0.044422 is 13.4% of average load 0.331107 LDB: Average compute 0.012461 is 3.8% of average load 0.331107 LDB: TIME 109460 LOAD: AVG 0.331107 MAX 0.355035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109460 LOAD: AVG 0.331107 MAX 0.355035 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109460 LOAD: AVG 0.331107 MAX 0.350668 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109460 LDB: =============== DONE WITH MIGRATION ================ 109460 Info: useSync: 1 useProxySync: 0 PRESSURE: 49972500 -335.673 349.777 108.561 349.777 96.3598 -111.732 108.561 -111.732 276.737 GPRESSURE: 49972500 -136.826 181.718 196.799 274.058 69.0883 -115.415 102.737 -61.1828 162.676 PRESSAVG: 49972500 -14.4152 -11.0341 -10.8163 -11.0341 -0.581246 7.92405 -10.8163 7.92405 11.5883 GPRESSAVG: 49972500 -11.0387 -8.68554 -10.6699 -14.8219 0.574705 9.4226 -10.7893 9.83917 11.938 TIMING: 49972500 CPU: 109462, 0.00984534/step Wall: 109462, 0.00984534/step, 0.0752075 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49972500 1884.0556 10405.5750 6802.4100 95.7018 -81497.6558 709.4818 0.0000 0.0000 24365.6912 -37234.7403 309.6424 -61600.4315 -37042.7619 310.5830 12.4747 31.6461 350841.9940 -1.1361 0.4913 PRESSURE: 49973000 100.911 -211.631 14.3 -211.631 -543.093 -58.5293 14.3 -58.5293 -808.302 GPRESSURE: 49973000 8.06782 -240.65 -1.39118 -109.201 -485.933 -138.292 167.928 -55.798 -730.982 PRESSAVG: 49973000 -4.45247 2.47538 -11.9375 2.47538 32.5683 65.0218 -11.9375 65.0218 -18.1706 GPRESSAVG: 49973000 -3.99198 3.55938 -11.732 3.998 34.601 65.5788 -9.84413 65.1457 -19.9161 TIMING: 49973000 CPU: 109466, 0.00978798/step Wall: 109466, 0.00978798/step, 0.0734099 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49973000 1936.3246 10396.6505 6836.1684 97.2095 -81232.3712 503.9330 0.0000 0.0000 24238.0982 -37223.9870 308.0209 -61462.0852 -37060.9254 310.0298 -416.8278 -402.9493 351640.7224 3.3151 3.5643 PRESSURE: 49973500 -136.956 -64.1117 -210.734 -64.1117 -227.067 -235.645 -210.734 -235.645 -267.184 GPRESSURE: 49973500 42.8015 130.491 -106.798 -20.1755 -350.357 -247.903 -90.3411 -51.2735 -344.03 PRESSAVG: 49973500 -59.4787 -29.7681 33.1368 -29.7681 47.325 -27.091 33.1368 -27.091 -21.995 GPRESSAVG: 49973500 -57.0298 -32.421 32.0592 -26.4154 44.8128 -29.1574 31.8764 -26.4019 -23.4227 TIMING: 49973500 CPU: 109471, 0.00977371/step Wall: 109471, 0.00977371/step, 0.0719453 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49973500 1952.2866 10421.6851 6832.0625 85.8316 -81542.6574 701.2948 0.0000 0.0000 24346.0487 -37203.4481 309.3928 -61549.4967 -37028.5383 309.9794 -210.4022 -217.1953 349592.6689 -11.3829 -11.8799 LDB: ============= START OF LOAD BALANCING ============== 109476 LDB: ============== END OF LOAD BALANCING =============== 109476 LDB: =============== DONE WITH MIGRATION ================ 109476 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109476 LDB: Largest compute 100 load 0.042547 is 12.9% of average load 0.329388 LDB: Average compute 0.012441 is 3.8% of average load 0.329388 LDB: TIME 109476 LOAD: AVG 0.329388 MAX 0.358936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109476 LOAD: AVG 0.329388 MAX 0.358936 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109476 LOAD: AVG 0.329388 MAX 0.348973 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109476 LDB: =============== DONE WITH MIGRATION ================ 109476 Info: useSync: 1 useProxySync: 0 PRESSURE: 49974000 -263.473 142.687 228.616 142.687 242.827 -62.8581 228.616 -62.8581 -116.296 GPRESSURE: 49974000 -99.8987 55.8955 304.297 128.203 101.944 -54.1789 69.3269 -175.794 -113.973 PRESSAVG: 49974000 16.6292 0.564034 5.24531 0.564034 10.1331 -45.7494 5.24531 -45.7494 -23.8063 GPRESSAVG: 49974000 14.2947 0.722316 6.78329 -1.0604 9.91741 -46.5415 5.47782 -46.1797 -22.384 TIMING: 49974000 CPU: 109476, 0.00981744/step Wall: 109476, 0.00981744/step, 0.0709037 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49974000 1884.2616 10607.2081 6871.4577 90.5595 -81335.3185 573.4465 0.0000 0.0000 24402.3196 -36906.0655 310.1079 -61308.3851 -36730.4022 309.7312 -45.6473 -37.3092 350976.6332 0.9853 0.6094 PRESSURE: 49974500 -626.053 -105.619 222.774 -105.619 -382.101 -267.185 222.774 -267.185 -741.487 GPRESSURE: 49974500 -664.82 -173.499 155.484 -179.528 -265.84 -247.599 294.579 2.96205 -778.707 PRESSAVG: 49974500 -21.5705 -31.9798 26.3621 -31.9798 7.93404 -24.7282 26.3621 -24.7282 26.1988 GPRESSAVG: 49974500 -21.0203 -32.9606 26.6729 -30.831 8.19236 -24.909 26.7587 -24.81 26.0859 TIMING: 49974500 CPU: 109481, 0.00974493/step Wall: 109481, 0.00974493/step, 0.0690266 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49974500 1896.5592 10540.3112 6860.4567 98.2755 -81275.5032 440.1988 0.0000 0.0000 24322.5609 -37117.1411 309.0943 -61439.7019 -36948.9814 310.4112 -583.2137 -569.7889 350909.8554 4.1875 4.4193 WRITING COORDINATES TO DCD FILE AT STEP 49975000 WRITING COORDINATES TO RESTART FILE AT STEP 49975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49975000 15.62 -339.868 -43.7301 -339.868 36.7364 38.4792 -43.7301 38.4792 60.5057 GPRESSURE: 49975000 -46.1844 -261.919 -53.3311 -343.267 52.6668 -77.4255 18.7012 161.288 144.006 PRESSAVG: 49975000 -49.8867 -22.3967 10.5491 -22.3967 49.4673 -26.1808 10.5491 -26.1808 -27.7021 GPRESSAVG: 49975000 -49.134 -23.1453 11.8361 -23.9073 50.2056 -27.0094 9.22168 -26.7779 -29.2625 TIMING: 49975000 CPU: 109486, 0.00981521/step Wall: 109486, 0.00981521/step, 0.0681612 hours remaining, 3958.652344 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: 49975000 1870.6363 10572.7487 6841.0532 93.0480 -81468.1479 755.6254 0.0000 0.0000 24218.9581 -37116.0781 307.7777 -61335.0363 -36933.3272 308.8682 37.6207 50.1628 351632.4422 -9.3739 -9.3969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49975000 LDB: ============= START OF LOAD BALANCING ============== 109491 LDB: ============== END OF LOAD BALANCING =============== 109491 LDB: =============== DONE WITH MIGRATION ================ 109491 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109492 LDB: Largest compute 91 load 0.042821 is 13.0% of average load 0.328985 LDB: Average compute 0.012434 is 3.8% of average load 0.328985 LDB: TIME 109492 LOAD: AVG 0.328985 MAX 0.351657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109492 LOAD: AVG 0.328985 MAX 0.351657 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109492 LOAD: AVG 0.328985 MAX 0.348157 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109492 LDB: =============== DONE WITH MIGRATION ================ 109492 Info: useSync: 1 useProxySync: 0 PRESSURE: 49975500 -224.631 -326.574 66.2584 -326.574 -233.193 114.946 66.2584 114.946 354.685 GPRESSURE: 49975500 -178.155 -393.993 202.426 -364.744 -177.953 146.432 165.431 79.3677 335.04 PRESSAVG: 49975500 3.12729 -6.8671 61.2809 -6.8671 17.049 -12.4852 61.2809 -12.4852 24.7059 GPRESSAVG: 49975500 1.89395 -8.58034 59.3517 -6.71667 17.6739 -13.3064 62.745 -15.153 25.4111 TIMING: 49975500 CPU: 109491, 0.0098136/step Wall: 109491, 0.0098136/step, 0.066787 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49975500 1827.8788 10486.0942 6915.8857 87.8769 -81246.0719 548.7565 0.0000 0.0000 24385.1181 -36994.4619 309.8893 -61379.5800 -36819.7700 310.3146 -34.3798 -7.0227 352408.9441 14.9607 14.9930 PRESSURE: 49976000 454.429 -192.462 -179.53 -192.462 951.541 321.551 -179.53 321.551 382.768 GPRESSURE: 49976000 535.805 -353.662 -234.27 10.5606 846.99 373.033 -271.475 282.207 441.856 PRESSAVG: 49976000 2.75734 -61.7654 -9.03792 -61.7654 1.80716 -54.4023 -9.03792 -54.4023 -4.85069 GPRESSAVG: 49976000 1.19987 -62.1255 -8.75529 -60.3092 2.49762 -56.0218 -10.8129 -53.948 -5.51708 TIMING: 49976000 CPU: 109496, 0.00974969/step Wall: 109496, 0.00974969/step, 0.0649979 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49976000 1944.7351 10558.5358 6890.1736 84.8980 -81762.5190 884.5148 0.0000 0.0000 24291.2338 -37108.4279 308.6962 -61399.6616 -36929.1230 310.2951 596.2459 608.2168 349651.3278 -0.0954 -0.6065 PRESSURE: 49976500 -67.3329 -159.654 -99.1087 -159.654 -131.691 -440.963 -99.1087 -440.963 21.1088 GPRESSURE: 49976500 -94.0385 -101.98 -107.24 -209.742 51.6363 -403.749 -140.036 -335.959 -39.0555 PRESSAVG: 49976500 33.3413 -32.35 12.286 -32.35 75.2749 22.2181 12.286 22.2181 -5.98984 GPRESSAVG: 49976500 33.7707 -31.9482 12.1888 -32.0315 74.7379 21.3348 12.5952 22.0111 -7.27878 TIMING: 49976500 CPU: 109501, 0.0095865/step Wall: 109501, 0.0095865/step, 0.0625786 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49976500 1901.1924 10450.7897 6838.2449 87.9420 -81512.2137 628.7422 0.0000 0.0000 24597.2818 -37008.0208 312.5855 -61605.3026 -36836.2178 310.5434 -59.3050 -27.1526 351868.0474 34.2088 33.7433 LDB: ============= START OF LOAD BALANCING ============== 109507 LDB: ============== END OF LOAD BALANCING =============== 109507 LDB: =============== DONE WITH MIGRATION ================ 109507 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109507 LDB: Largest compute 2527 load 0.043397 is 13.2% of average load 0.329787 LDB: Average compute 0.012404 is 3.8% of average load 0.329787 LDB: TIME 109507 LOAD: AVG 0.329787 MAX 0.355762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109507 LOAD: AVG 0.329787 MAX 0.355762 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109507 LOAD: AVG 0.329787 MAX 0.349221 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109507 LDB: =============== DONE WITH MIGRATION ================ 109507 Info: useSync: 1 useProxySync: 0 PRESSURE: 49977000 122.595 -87.8907 175.959 -87.8907 102.023 -265.731 175.959 -265.731 499.252 GPRESSURE: 49977000 200.385 -64.1713 168.132 1.62962 -34.3486 -278.494 265.316 -379.821 614.008 PRESSAVG: 49977000 -41.6703 -2.84107 17.7099 -2.84107 46.2533 -73.5194 17.7099 -73.5194 -13.8142 GPRESSAVG: 49977000 -44.1702 0.124478 16.3442 -4.32253 45.4546 -72.4984 17.625 -74.7432 -14.7238 TIMING: 49977000 CPU: 109505, 0.00970271/step Wall: 109505, 0.00970271/step, 0.0619895 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49977000 1826.3723 10319.4473 6777.7106 88.0699 -81551.0206 866.6988 0.0000 0.0000 24517.6618 -37155.0598 311.5736 -61672.7216 -36970.7813 309.7868 241.2900 260.0147 352414.5497 -3.0771 -4.4798 PRESSURE: 49977500 41.8179 -300.812 14.7179 -300.812 -39.3687 -193.887 14.7179 -193.887 7.18363 GPRESSURE: 49977500 145.028 -291.475 0.783962 -421.039 -164.672 -323.39 139.366 -83.3071 114.043 PRESSAVG: 49977500 -69.429 -18.8615 7.32308 -18.8615 60.8968 -73.1371 7.32308 -73.1371 -20.9779 GPRESSAVG: 49977500 -71.4187 -19.4977 6.92671 -16.5511 63.1474 -73.3044 7.74533 -70.386 -20.6926 TIMING: 49977500 CPU: 109510, 0.00970336/step Wall: 109510, 0.00970336/step, 0.060646 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49977500 1914.3074 10429.0749 6855.2197 101.5856 -81808.4261 901.2549 0.0000 0.0000 24425.0448 -37181.9387 310.3966 -61606.9836 -37008.4281 309.2508 3.2109 31.4662 349110.8814 -9.8367 -9.6546 PRESSURE: 49978000 197.483 43.9117 0.105626 43.9117 -181.481 45.5028 0.105625 45.5028 -43.8936 GPRESSURE: 49978000 173.943 -102.748 -38.3299 15.7841 -66.5947 -113.898 22.1719 -33.0028 -52.1643 PRESSAVG: 49978000 -45.5316 -0.865174 34.5588 -0.865174 70.787 -37.6602 34.5588 -37.6602 7.35101 GPRESSAVG: 49978000 -45.3244 -2.20906 33.3915 0.955564 69.5736 -37.5244 33.2554 -37.7955 7.70561 TIMING: 49978000 CPU: 109515, 0.00962766/step Wall: 109515, 0.00962766/step, 0.0588357 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49978000 1861.7151 10474.0177 6849.9561 87.1290 -81369.3865 580.3078 0.0000 0.0000 24340.3022 -37175.9585 309.3197 -61516.2608 -36993.7764 309.5977 -9.2974 18.3947 351537.1220 10.8688 10.6516 PRESSURE: 49978500 -775.54 166.893 -223.306 166.893 348.85 -95.4009 -223.306 -95.4009 -331.798 GPRESSURE: 49978500 -548.374 233.855 -167.484 162.173 193.301 -109.55 -141.388 -131.117 -345.157 PRESSAVG: 49978500 1.28854 -30.4809 -16.6286 -30.4809 -4.58543 -19.6385 -16.6286 -19.6385 8.36123 GPRESSAVG: 49978500 -0.552185 -30.7253 -17.7101 -31.333 -5.81241 -18.1405 -15.1765 -19.4246 7.35776 TIMING: 49978500 CPU: 109520, 0.0097162/step Wall: 109520, 0.0097162/step, 0.0580273 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49978500 1971.5241 10391.6019 6888.4602 95.5425 -81598.8647 718.6084 0.0000 0.0000 24360.9215 -37172.2061 309.5818 -61533.1276 -37000.0074 309.1692 -252.8294 -233.4100 350543.5081 1.6881 0.3311 LDB: ============= START OF LOAD BALANCING ============== 109522 LDB: ============== END OF LOAD BALANCING =============== 109522 LDB: =============== DONE WITH MIGRATION ================ 109522 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109523 LDB: Largest compute 95 load 0.044524 is 13.4% of average load 0.331076 LDB: Average compute 0.012429 is 3.8% of average load 0.331076 LDB: TIME 109523 LOAD: AVG 0.331076 MAX 0.35282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109523 LOAD: AVG 0.331076 MAX 0.35282 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109523 LOAD: AVG 0.331076 MAX 0.350755 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109523 LDB: =============== DONE WITH MIGRATION ================ 109523 Info: useSync: 1 useProxySync: 0 PRESSURE: 49979000 -437.812 90.2548 -192.64 90.2548 394.916 224.597 -192.64 224.597 -517.892 GPRESSURE: 49979000 -471.749 96.7784 -169.759 -89.9538 344.163 232.451 -33.023 66.074 -428.072 PRESSAVG: 49979000 37.7757 19.3777 84.8617 19.3777 -19.732 -83.1377 84.8617 -83.1377 -35.9806 GPRESSAVG: 49979000 36.4597 21.3982 84.1215 18.6193 -20.3344 -84.661 82.5701 -83.9247 -36.9481 TIMING: 49979000 CPU: 109525, 0.00965094/step Wall: 109525, 0.00965094/step, 0.0562971 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49979000 1966.1406 10319.1714 6846.2858 85.6313 -81528.3153 734.0116 0.0000 0.0000 24487.2246 -37089.8499 311.1868 -61577.0745 -36907.1478 309.6964 -186.9293 -185.2193 351940.7349 -5.9790 -6.9409 PRESSURE: 49979500 336.278 213.373 545.944 213.373 -69.6433 205.763 545.944 205.763 -327.993 GPRESSURE: 49979500 339.135 -70.4265 454.189 366.042 112.626 206.998 642.325 106.477 -427.695 PRESSAVG: 49979500 -10.9805 -3.90824 33.6967 -3.90824 -30.1338 -7.076 33.6967 -7.076 -1.73534 GPRESSAVG: 49979500 -9.56126 -5.42959 33.4435 -4.28525 -30.5742 -7.03195 34.2241 -7.39213 -3.98718 TIMING: 49979500 CPU: 109530, 0.00957712/step Wall: 109530, 0.00957712/step, 0.0545364 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49979500 1973.0942 10463.3307 6846.9428 82.9435 -81699.7590 804.1423 0.0000 0.0000 24588.9095 -36940.3960 312.4791 -61529.3055 -36764.2863 310.9313 -20.4529 8.0218 350654.6728 -14.2832 -14.7075 PRESSURE: 49980000 -149.864 -17.0471 120.2 -17.0471 -69.9697 -183.504 120.2 -183.504 -42.0391 GPRESSURE: 49980000 -97.7344 -0.11962 68.1595 65.2067 -95.1935 -77.0588 226.417 -280.244 60.2141 PRESSAVG: 49980000 20.0201 -12.1213 55.7127 -12.1213 10.5804 52.651 55.7127 52.651 34.258 GPRESSAVG: 49980000 21.4767 -10.8189 55.6502 -14.7876 11.4395 53.932 54.7406 54.0209 34.0696 TIMING: 49980000 CPU: 109534, 0.00957585/step Wall: 109534, 0.00957585/step, 0.0531992 hours remaining, 3958.652344 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: 49980000 1909.2485 10566.9927 6918.5604 93.3179 -81743.4116 750.7333 0.0000 0.0000 24335.0196 -37169.5392 309.2526 -61504.5588 -36990.5308 311.1782 -87.2910 -44.2379 349256.1889 21.6195 22.3286 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 ============== 109538 LDB: ============== END OF LOAD BALANCING =============== 109538 LDB: =============== DONE WITH MIGRATION ================ 109538 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109538 LDB: Largest compute 91 load 0.044618 is 13.4% of average load 0.331814 LDB: Average compute 0.012468 is 3.8% of average load 0.331814 LDB: TIME 109538 LOAD: AVG 0.331814 MAX 0.353076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109538 LOAD: AVG 0.331814 MAX 0.353076 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109538 LOAD: AVG 0.331814 MAX 0.349792 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109538 LDB: =============== DONE WITH MIGRATION ================ 109538 Info: useSync: 1 useProxySync: 0 PRESSURE: 49980500 -357.928 -175.005 -331.065 -175.005 -502.41 369.043 -331.065 369.043 113.038 GPRESSURE: 49980500 -245.626 -72.8141 -204.004 -252.731 -550.077 368.717 -406.414 318.673 76.1701 PRESSAVG: 49980500 8.70415 -48.283 -4.18475 -48.283 -24.2378 101.868 -4.18475 101.868 25.0921 GPRESSAVG: 49980500 11.2819 -47.7958 -3.59762 -48.7855 -22.9103 101.584 -2.72912 101.189 26.4583 TIMING: 49980500 CPU: 109539, 0.00974814/step Wall: 109539, 0.00974814/step, 0.0528024 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49980500 1911.0331 10446.7728 6889.9123 109.9544 -81693.6721 731.2699 0.0000 0.0000 24579.1480 -37025.5815 312.3550 -61604.7296 -36849.0338 310.3439 -249.1001 -239.8441 351053.5637 3.1862 4.9433 PRESSURE: 49981000 193.211 22.8288 -140.29 22.8288 172.895 208.265 -140.29 208.265 50.8011 GPRESSURE: 49981000 18.4761 155.554 -71.9743 -75.0721 300.479 -38.4174 -231.211 222.266 128.223 PRESSAVG: 49981000 -42.3508 -33.2751 13.7946 -33.2751 65.3313 56.1694 13.7946 56.1694 6.16186 GPRESSAVG: 49981000 -42.514 -31.6191 13.8012 -33.554 63.8526 55.7724 12.9914 53.0953 6.8785 TIMING: 49981000 CPU: 109544, 0.00956381/step Wall: 109544, 0.00956381/step, 0.0504756 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49981000 1877.0796 10401.1500 6896.3496 82.6772 -81380.8034 786.0829 0.0000 0.0000 24510.2462 -36827.2179 311.4794 -61337.4640 -36638.1743 311.3409 138.9692 149.0593 353236.4901 9.7141 9.4057 PRESSURE: 49981500 -567.308 89.1275 -272.282 89.1275 -664.37 109.104 -272.282 109.104 62.0014 GPRESSURE: 49981500 -408.271 92.9383 -135.088 5.91259 -597.126 -0.36173 -249.787 64.6867 -104.019 PRESSAVG: 49981500 -37.7171 -14.426 -33.6763 -14.426 26.1285 34.861 -33.6763 34.861 19.9368 GPRESSAVG: 49981500 -37.2173 -15.9683 -31.9652 -14.2752 27.2494 33.7069 -33.5903 35.5174 19.4307 TIMING: 49981500 CPU: 109549, 0.00961423/step Wall: 109549, 0.00961423/step, 0.0494065 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49981500 1873.9977 10435.9923 6902.6714 98.5216 -81077.0855 578.9588 0.0000 0.0000 24303.2836 -36883.6600 308.8493 -61186.9437 -36706.1084 311.0358 -389.8924 -369.8054 352582.1549 2.7827 3.1543 LDB: ============= START OF LOAD BALANCING ============== 109553 LDB: ============== END OF LOAD BALANCING =============== 109553 LDB: =============== DONE WITH MIGRATION ================ 109553 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109553 LDB: Largest compute 91 load 0.046632 is 14.2% of average load 0.328658 LDB: Average compute 0.012431 is 3.8% of average load 0.328658 LDB: TIME 109553 LOAD: AVG 0.328658 MAX 0.351257 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109553 LOAD: AVG 0.328658 MAX 0.351257 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109553 LOAD: AVG 0.328658 MAX 0.345951 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109553 LDB: =============== DONE WITH MIGRATION ================ 109553 Info: useSync: 1 useProxySync: 0 PRESSURE: 49982000 114.804 -16.0318 -345.66 -16.0318 9.38865 -262.916 -345.66 -262.916 -63.5208 GPRESSURE: 49982000 -1.16192 -78.9149 -325.069 -141.455 75.001 -319.754 -175.492 -318.719 49.3257 PRESSAVG: 49982000 26.3038 -2.80023 -15.1084 -2.80023 2.46413 21.8706 -15.1084 21.8706 -31.2185 GPRESSAVG: 49982000 26.5637 -2.57596 -17.8219 -3.038 4.71854 21.858 -16.251 23.2084 -32.5538 TIMING: 49982000 CPU: 109554, 0.00963482/step Wall: 109554, 0.00963482/step, 0.0481741 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49982000 1860.5053 10423.3709 6845.3866 84.8753 -81633.8032 851.6602 0.0000 0.0000 24414.5475 -37153.4574 310.2632 -61568.0049 -36978.4922 309.8075 20.2240 41.0549 352084.0416 -0.8169 -0.4239 PRESSURE: 49982500 -20.4383 194.703 108.456 194.703 3.61811 -249.664 108.456 -249.664 167.936 GPRESSURE: 49982500 2.29674 425.116 191.8 425.571 -62.0659 -185.866 232.604 -41.2932 259.856 PRESSAVG: 49982500 -4.02592 51.3937 -25.676 51.3937 17.3485 -8.18217 -25.676 -8.18217 -30.145 GPRESSAVG: 49982500 -2.9552 52.3208 -25.9137 52.3734 14.6998 -8.66841 -23.4673 -7.45676 -30.5929 TIMING: 49982500 CPU: 109559, 0.00966812/step Wall: 109559, 0.00966812/step, 0.0469978 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49982500 1846.2428 10354.6366 6920.0896 79.2770 -81293.5464 564.3344 0.0000 0.0000 24519.5383 -37009.4277 311.5975 -61528.9660 -36826.4572 309.8237 50.3718 66.6955 351279.8136 -5.6075 -6.2827 PRESSURE: 49983000 -330.518 -196.846 201.802 -196.846 -249.448 -91.5102 201.802 -91.5102 106.191 GPRESSURE: 49983000 -414.209 -221.354 208.89 -83.3891 -122.649 -196.06 139.37 -38.8129 164.298 PRESSAVG: 49983000 -25.1027 34.11 -41.4539 34.11 9.05004 16.1131 -41.4539 16.1131 -2.69666 GPRESSAVG: 49983000 -25.3029 35.7569 -42.0839 34.9926 9.29268 14.2511 -44.1515 15.8059 -2.15664 TIMING: 49983000 CPU: 109563, 0.0096257/step Wall: 109563, 0.0096257/step, 0.0454547 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49983000 1935.2151 10517.9899 6858.7880 87.5351 -81194.3320 647.5187 0.0000 0.0000 24300.4452 -36846.8400 308.8132 -61147.2851 -36673.8114 310.7076 -157.9249 -124.1866 351733.4165 -6.2498 -6.0556 LDB: ============= START OF LOAD BALANCING ============== 109568 LDB: ============== END OF LOAD BALANCING =============== 109568 LDB: =============== DONE WITH MIGRATION ================ 109568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109569 LDB: Largest compute 2612 load 0.044852 is 13.6% of average load 0.329547 LDB: Average compute 0.012422 is 3.8% of average load 0.329547 LDB: TIME 109569 LOAD: AVG 0.329547 MAX 0.353234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109569 LOAD: AVG 0.329547 MAX 0.353234 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109569 LOAD: AVG 0.329547 MAX 0.348543 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109569 LDB: =============== DONE WITH MIGRATION ================ 109569 Info: useSync: 1 useProxySync: 0 PRESSURE: 49983500 -475.831 -183.888 -372.301 -183.888 218.162 -58.7328 -372.301 -58.7328 -279.37 GPRESSURE: 49983500 -506.942 -152.288 -236.381 -171.121 52.1857 27.5682 -71.5782 12.1133 -77.333 PRESSAVG: 49983500 -0.758168 36.5036 -38.4262 36.5036 -8.64169 2.44463 -38.4262 2.44463 17.1686 GPRESSAVG: 49983500 0.559612 35.9024 -37.1095 36.2935 -10.0345 1.52012 -37.3391 3.57206 15.6365 TIMING: 49983500 CPU: 109568, 0.00962639/step Wall: 109568, 0.0096264/step, 0.044121 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49983500 1937.1861 10526.2544 6895.4465 89.4649 -81564.3835 747.3972 0.0000 0.0000 24214.6070 -37154.0274 307.7224 -61368.6344 -36972.0196 309.6029 -179.0131 -177.3630 350135.9381 2.5896 2.0539 PRESSURE: 49984000 -423.663 -31.6033 -46.7307 -31.6033 -589.154 -68.5004 -46.7307 -68.5004 -163.809 GPRESSURE: 49984000 -467.67 -131.584 -85.7872 1.09384 -479.946 -82.9094 -95.0168 5.54997 -189.264 PRESSAVG: 49984000 16.9704 15.1991 -0.384935 15.1991 13.7455 48.9712 -0.384935 48.9712 23.108 GPRESSAVG: 49984000 16.0345 16.1666 -1.77285 15.3443 13.3946 48.0223 -2.06918 48.4069 23.3097 TIMING: 49984000 CPU: 109573, 0.00964778/step Wall: 109573, 0.00964778/step, 0.042879 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49984000 1978.1021 10561.3191 6862.3963 82.7533 -81465.9036 574.2364 0.0000 0.0000 24527.8698 -36879.2266 311.7034 -61407.0964 -36706.3627 310.0918 -392.2087 -378.9599 350294.4430 17.9413 17.5796 PRESSURE: 49984500 4.63532 254.382 160.166 254.382 -205.067 -134.491 160.166 -134.491 70.542 GPRESSURE: 49984500 71.6458 102.517 140.255 255.126 -109.499 -186.971 137.889 -222.73 21.2488 PRESSAVG: 49984500 -4.30666 31.9191 -18.131 31.9191 11.58 -26.3049 -18.131 -26.3049 2.13737 GPRESSAVG: 49984500 -4.4488 32.0948 -18.0086 31.3446 10.2534 -25.7564 -17.8696 -25.0438 2.08468 TIMING: 49984500 CPU: 109578, 0.00969728/step Wall: 109578, 0.00969728/step, 0.0417522 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49984500 1887.4024 10430.8104 6814.2781 83.7842 -81238.0573 538.1634 0.0000 0.0000 24237.7035 -37245.9155 308.0159 -61483.6190 -37074.7887 310.5721 -43.2967 -5.5347 351508.5912 3.1369 2.6298 LDB: ============= START OF LOAD BALANCING ============== 109584 LDB: ============== END OF LOAD BALANCING =============== 109584 LDB: =============== DONE WITH MIGRATION ================ 109584 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109584 LDB: Largest compute 100 load 0.045504 is 13.8% of average load 0.330797 LDB: Average compute 0.012432 is 3.8% of average load 0.330797 LDB: TIME 109584 LOAD: AVG 0.330797 MAX 0.35483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109584 LOAD: AVG 0.330797 MAX 0.35483 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109584 LOAD: AVG 0.330797 MAX 0.349087 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109584 LDB: =============== DONE WITH MIGRATION ================ 109584 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 109.793 -131.456 -3.82451 -131.456 -573.664 75.3697 -3.82451 75.3697 -487.224 GPRESSURE: 49985000 17.7777 -62.3197 -77.9994 -226.85 -504.453 -1.15417 -23.8388 -43.4434 -418.967 PRESSAVG: 49985000 20.4404 -2.94748 26.3633 -2.94748 -27.3113 52.2122 26.3633 52.2122 11.9307 GPRESSAVG: 49985000 19.3772 -2.79442 26.1856 -3.27468 -29.3041 52.7766 24.949 51.3826 12.9115 TIMING: 49985000 CPU: 109583, 0.00973589/step Wall: 109583, 0.00973589/step, 0.0405662 hours remaining, 3958.652344 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: 49985000 1877.1012 10390.7880 6871.7354 87.3441 -81727.7239 832.4805 0.0000 0.0000 24460.9441 -37207.3306 310.8529 -61668.2747 -37036.9778 310.1355 -317.0315 -301.8808 351627.8383 1.6866 0.9949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49985000 PRESSURE: 49985500 70.6359 14.2365 -188.413 14.2365 -268.127 429.565 -188.413 429.565 -129.169 GPRESSURE: 49985500 16.3713 223.927 -214.873 -108.931 -235.328 293.782 -237.26 365.907 -73.0731 PRESSAVG: 49985500 -3.84165 -55.7436 43.9044 -55.7436 11.5173 -4.19294 43.9044 -4.19294 -8.84743 GPRESSAVG: 49985500 -4.30311 -55.376 44.2517 -55.3038 12.4551 -4.06609 44.0027 -6.18305 -10.7905 TIMING: 49985500 CPU: 109588, 0.00977726/step Wall: 109588, 0.00977726/step, 0.0393806 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49985500 1895.9806 10540.3119 6839.0219 87.2399 -81823.3962 767.9829 0.0000 0.0000 24356.7030 -37336.1560 309.5282 -61692.8589 -37162.0761 309.3726 -108.8868 -97.3432 351102.2006 -0.3906 -0.8795 PRESSURE: 49986000 -92.768 -140.138 64.0445 -140.138 -207.731 -91.1353 64.0445 -91.1353 211.62 GPRESSURE: 49986000 54.0347 -336.501 251.599 123.502 -165.86 -188.762 34.3619 101.274 158.996 PRESSAVG: 49986000 -29.8445 -9.75737 20.8521 -9.75737 -9.03379 22.7622 20.8521 22.7622 28.5706 GPRESSAVG: 49986000 -28.9239 -10.1997 21.7646 -9.4642 -8.12313 22.1596 16.6767 22.4489 28.4783 TIMING: 49986000 CPU: 109592, 0.00977435/step Wall: 109592, 0.00977436/step, 0.0380114 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49986000 1948.8659 10587.0807 6841.6284 92.2689 -81637.0792 715.1053 0.0000 0.0000 24488.1827 -36963.9474 311.1990 -61452.1301 -36794.4867 310.2259 -29.6264 15.7233 349331.7249 -3.4359 -2.8562 PRESSURE: 49986500 -11.8025 -133.222 250.857 -133.222 207.526 87.0397 250.857 87.0397 -678.643 GPRESSURE: 49986500 -53.9176 -71.186 164.752 -212.706 275.398 169.27 326.166 33.3608 -622.398 PRESSAVG: 49986500 -49.4498 -46.6965 20.9351 -46.6965 64.1456 34.3307 20.9351 34.3307 -11.6618 GPRESSAVG: 49986500 -50.2699 -44.9944 23.6788 -46.9921 64.2421 35.5785 19.1201 32.7453 -10.8507 TIMING: 49986500 CPU: 109597, 0.00970644/step Wall: 109597, 0.00970643/step, 0.0363991 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49986500 1937.9891 10424.6766 6841.0359 86.0333 -81452.5762 736.1249 0.0000 0.0000 24283.5928 -37143.1236 308.5991 -61426.7165 -36957.7487 310.8721 -160.9732 -133.6391 350702.9860 1.0113 1.0405 LDB: ============= START OF LOAD BALANCING ============== 109600 LDB: ============== END OF LOAD BALANCING =============== 109600 LDB: =============== DONE WITH MIGRATION ================ 109600 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109600 LDB: Largest compute 2765 load 0.042675 is 12.9% of average load 0.331530 LDB: Average compute 0.012439 is 3.8% of average load 0.331530 LDB: TIME 109600 LOAD: AVG 0.33153 MAX 0.360616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109600 LOAD: AVG 0.33153 MAX 0.360616 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109600 LOAD: AVG 0.33153 MAX 0.350932 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109600 LDB: =============== DONE WITH MIGRATION ================ 109600 Info: useSync: 1 useProxySync: 0 PRESSURE: 49987000 -524.358 -300.253 282.025 -300.253 -291.36 176.045 282.025 176.045 77.7747 GPRESSURE: 49987000 -480.538 -231.993 343.528 -298.393 -221.196 335.766 506.645 167.586 34.1803 PRESSAVG: 49987000 -72.512 22.5454 -17.2306 22.5454 59.7433 29.2486 -17.2306 29.2486 -13.8628 GPRESSAVG: 49987000 -73.3841 23.1285 -18.2606 22.1817 59.8937 29.0009 -19.2252 27.7148 -13.6066 TIMING: 49987000 CPU: 109602, 0.00969558/step Wall: 109602, 0.00969558/step, 0.0350118 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49987000 1924.4443 10558.8019 6859.5242 90.3623 -81557.0823 545.2910 0.0000 0.0000 24331.4369 -37247.2217 309.2071 -61578.6586 -37068.7327 309.9471 -245.9813 -222.5177 350237.1054 -8.8771 -9.0323 PRESSURE: 49987500 -298.009 232.103 -37.3832 232.103 54.3624 2.31074 -37.3832 2.31074 359.392 GPRESSURE: 49987500 -266.342 78.2555 -53.8541 243.441 64.8559 76.9933 119.59 90.7144 447.65 PRESSAVG: 49987500 -21.8638 50.7053 -3.61782 50.7053 62.91 5.49109 -3.61782 5.49109 -6.31226 GPRESSAVG: 49987500 -23.6641 50.4267 -3.1796 50.4632 63.2335 5.21823 -0.807441 7.05382 -6.66899 TIMING: 49987500 CPU: 109607, 0.00972871/step Wall: 109607, 0.00972872/step, 0.0337803 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49987500 1897.4081 10436.2497 6866.1912 93.1085 -81231.6128 433.8585 0.0000 0.0000 24522.6954 -36982.1012 311.6376 -61504.7967 -36795.9386 309.6603 38.5818 82.0546 350530.5070 11.5780 10.9668 PRESSURE: 49988000 -194.434 55.7247 -17.2143 55.7247 -147.187 322.69 -17.2143 322.69 -333.632 GPRESSURE: 49988000 -371.235 173.214 135.572 105.317 26.3224 317.795 106.11 386.975 -227.425 PRESSAVG: 49988000 -39.5763 75.8717 41.0112 75.8717 43.7252 15.5986 41.0112 15.5986 -4.88295 GPRESSAVG: 49988000 -40.074 76.4951 39.3096 78.0346 43.9866 15.9202 39.0349 16.8174 -5.21227 TIMING: 49988000 CPU: 109612, 0.00959189/step Wall: 109612, 0.00959189/step, 0.031973 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49988000 1972.0698 10456.6247 6875.9979 87.8322 -81349.3169 604.5129 0.0000 0.0000 24606.5927 -36745.6866 312.7038 -61352.2793 -36565.3812 311.3685 -225.0844 -190.7791 352006.1495 -0.2447 -0.4332 LDB: ============= START OF LOAD BALANCING ============== 109615 LDB: ============== END OF LOAD BALANCING =============== 109615 LDB: =============== DONE WITH MIGRATION ================ 109615 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109615 LDB: Largest compute 95 load 0.044675 is 13.5% of average load 0.330168 LDB: Average compute 0.012446 is 3.8% of average load 0.330168 LDB: TIME 109615 LOAD: AVG 0.330168 MAX 0.360697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109615 LOAD: AVG 0.330168 MAX 0.360697 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109615 LOAD: AVG 0.330168 MAX 0.349603 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109615 LDB: =============== DONE WITH MIGRATION ================ 109615 Info: useSync: 1 useProxySync: 0 PRESSURE: 49988500 -444.937 127.38 76.6931 127.38 -109.579 -163.606 76.6931 -163.606 -547.37 GPRESSURE: 49988500 -337.487 32.9905 101.259 119.403 -168.02 -187.719 89.9851 -117.673 -449.424 PRESSAVG: 49988500 -63.7813 34.7098 37.9082 34.7098 72.295 13.8255 37.9082 13.8255 15.5623 GPRESSAVG: 49988500 -63.2179 35.0744 36.9449 34.0559 70.9939 11.6309 37.8011 13.6535 16.3343 TIMING: 49988500 CPU: 109617, 0.00966627/step Wall: 109617, 0.00966627/step, 0.0308783 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49988500 1949.8551 10498.8438 6845.0544 87.7371 -81227.5069 612.8365 0.0000 0.0000 24444.1197 -36789.0603 310.6391 -61233.1800 -36606.5931 311.8769 -367.2955 -318.3101 352002.5618 8.0254 8.0368 PRESSURE: 49989000 476.882 150.702 350.112 150.702 248.054 -344.458 350.112 -344.458 -370.61 GPRESSURE: 49989000 538.139 133.803 331.567 293.69 266.86 -333.391 391.791 -318.04 -380.707 PRESSAVG: 49989000 -28.9394 44.9092 30.5862 44.9092 -40.831 39.3652 30.5862 39.3652 -5.93139 GPRESSAVG: 49989000 -27.7846 43.6468 31.842 44.3554 -40.8136 39.739 30.471 39.8273 -4.81347 TIMING: 49989000 CPU: 109621, 0.00963228/step Wall: 109621, 0.00963228/step, 0.029432 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49989000 1905.9456 10417.0424 6857.9267 95.6439 -81581.0113 818.6704 0.0000 0.0000 24478.9687 -37006.8136 311.0819 -61485.7822 -36825.8955 311.0044 118.1087 141.4306 351326.5467 -25.2339 -24.4706 PRESSURE: 49989500 -420.616 49.8358 111.39 49.8358 -57.7282 78.2952 111.39 78.2952 -318.618 GPRESSURE: 49989500 -201.119 85.3456 120.428 40.6039 -133.96 -23.4363 -27.9099 40.1985 -351.419 PRESSAVG: 49989500 29.2303 25.5176 35.4715 25.5176 -2.09265 -17.065 35.4715 -17.065 14.0452 GPRESSAVG: 49989500 30.006 28.2771 34.8636 26.2204 -3.24772 -15.6012 37.0424 -18.0282 13.0638 TIMING: 49989500 CPU: 109626, 0.00967844/step Wall: 109626, 0.00967844/step, 0.0282288 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49989500 1930.2046 10408.3607 6843.6347 84.8148 -81265.0313 349.7069 0.0000 0.0000 24525.0745 -37123.2351 311.6678 -61648.3096 -36938.2516 309.8542 -265.6541 -228.8327 350643.4022 13.7276 13.2740 LDB: ============= START OF LOAD BALANCING ============== 109630 LDB: ============== END OF LOAD BALANCING =============== 109630 LDB: =============== DONE WITH MIGRATION ================ 109630 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109631 LDB: Largest compute 2612 load 0.043694 is 13.2% of average load 0.330402 LDB: Average compute 0.012436 is 3.8% of average load 0.330402 LDB: TIME 109631 LOAD: AVG 0.330402 MAX 0.356376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109631 LOAD: AVG 0.330402 MAX 0.356376 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109631 LOAD: AVG 0.330402 MAX 0.349989 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109631 LDB: =============== DONE WITH MIGRATION ================ 109631 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49990000 WRITING COORDINATES TO RESTART FILE AT STEP 49990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49990000 293.615 43.3965 44.771 43.3965 -96.9992 48.8181 44.771 48.8181 -323.015 GPRESSURE: 49990000 233.507 277.331 131.083 -62.8839 -79.0049 -82.5011 15.3268 31.2211 -186.841 PRESSAVG: 49990000 -13.8224 -27.451 48.547 -27.451 -27.0023 53.9056 48.547 53.9056 28.634 GPRESSAVG: 49990000 -11.6191 -24.6812 50.8798 -26.8979 -30.7729 52.8165 47.8946 56.1153 29.4471 TIMING: 49990000 CPU: 109631, 0.00971464/step Wall: 109631, 0.00971464/step, 0.0269851 hours remaining, 3958.652344 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: 49990000 1885.0493 10465.7419 6814.5820 86.5982 -81740.9235 865.3289 0.0000 0.0000 24607.3134 -37016.3097 312.7129 -61623.6231 -36836.6671 310.4450 -42.1328 -10.7796 352560.4670 -4.0635 -4.3150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49990000 PRESSURE: 49990500 519.532 -403.905 198.139 -403.905 273.82 110.868 198.139 110.868 -150.907 GPRESSURE: 49990500 568.874 -246.986 257.552 -171.654 153.938 22.7531 153.189 6.4549 -42.1129 PRESSAVG: 49990500 0.294075 4.60215 -39.8441 4.60215 -8.68394 -30.2223 -39.8441 -30.2223 -7.04742 GPRESSAVG: 49990500 1.82277 2.8722 -41.3831 6.19308 -7.80158 -29.7121 -42.2074 -29.8935 -5.10183 TIMING: 49990500 CPU: 109636, 0.00968083/step Wall: 109636, 0.00968083/step, 0.0255466 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49990500 1931.3963 10522.0131 6857.9304 98.4795 -81348.2102 723.9772 0.0000 0.0000 24360.8635 -36853.5502 309.5810 -61214.4137 -36672.4986 310.6046 214.1482 226.8995 352549.9000 -5.1458 -3.6935 PRESSURE: 49991000 -3.15307 409.285 -10.6225 409.285 766.304 94.1708 -10.6225 94.1708 -371.92 GPRESSURE: 49991000 112.683 342.142 1.45596 289.622 729.616 55.3128 -127.045 -74.4875 -430.303 PRESSAVG: 49991000 -12.3142 24.2941 8.12233 24.2941 -47.3942 -44.5538 8.12233 -44.5538 -1.15397 GPRESSAVG: 49991000 -12.378 24.6337 9.5296 24.756 -46.3009 -46.0326 8.39144 -43.1862 -0.47927 TIMING: 49991000 CPU: 109641, 0.00968999/step Wall: 109641, 0.00968998/step, 0.024225 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49991000 1938.9351 10487.3614 6830.3805 91.4073 -81522.9163 795.5915 0.0000 0.0000 24320.5658 -37058.6748 309.0689 -61379.2406 -36883.8478 310.5382 130.4103 137.3317 352181.9341 -20.2874 -19.7194 LDB: ============= START OF LOAD BALANCING ============== 109646 LDB: ============== END OF LOAD BALANCING =============== 109646 LDB: =============== DONE WITH MIGRATION ================ 109646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109646 LDB: Largest compute 100 load 0.045570 is 13.7% of average load 0.332224 LDB: Average compute 0.012426 is 3.7% of average load 0.332224 LDB: TIME 109646 LOAD: AVG 0.332224 MAX 0.356214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109646 LOAD: AVG 0.332224 MAX 0.356214 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109646 LOAD: AVG 0.332224 MAX 0.351207 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109646 LDB: =============== DONE WITH MIGRATION ================ 109646 Info: useSync: 1 useProxySync: 0 PRESSURE: 49991500 -49.334 -93.5846 -41.1469 -93.5846 306.462 366.837 -41.1469 366.837 69.0062 GPRESSURE: 49991500 83.9869 -56.3353 -12.6916 -249.902 291.074 374.134 12.1791 388.438 -5.13207 PRESSAVG: 49991500 43.6091 98.5216 38.3026 98.5216 44.1811 15.8826 38.3026 15.8826 -17.8586 GPRESSAVG: 49991500 42.6347 99.039 37.5991 96.6396 44.2432 16.0237 39.2278 13.5104 -16.674 TIMING: 49991500 CPU: 109646, 0.0097668/step Wall: 109646, 0.0097668/step, 0.0230605 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49991500 1821.3177 10398.0565 6929.4628 92.2752 -81541.7028 755.6278 0.0000 0.0000 24320.2498 -37224.7130 309.0649 -61544.9628 -37033.0806 310.6948 108.7114 123.3097 351352.9968 23.3106 23.4013 PRESSURE: 49992000 -66.5997 174.007 425.866 174.007 -90.2845 81.6643 425.866 81.6643 -358.205 GPRESSURE: 49992000 -138.462 216.814 306.583 140.066 -201.018 135.666 299.141 163.385 -96.3478 PRESSAVG: 49992000 -27.5494 21.6974 43.2302 21.6974 28.7312 -51.0596 43.2302 -51.0596 19.4432 GPRESSAVG: 49992000 -28.0375 23.6483 44.5503 24.1762 26.9065 -51.482 42.298 -50.3071 20.0206 TIMING: 49992000 CPU: 109651, 0.00976554/step Wall: 109651, 0.00976554/step, 0.0217012 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49992000 1891.6056 10406.1302 6908.8351 79.5365 -81179.7619 468.0750 0.0000 0.0000 24359.9461 -37065.6335 309.5694 -61425.5796 -36886.9799 310.3700 -171.6965 -145.2761 352213.7443 6.8750 6.2965 PRESSURE: 49992500 -262.607 162.383 102.975 162.383 167.943 272.227 102.975 272.227 184.003 GPRESSURE: 49992500 -70.2358 201.391 49.5703 74.1767 -22.3442 56.8401 42.7086 428.509 205.501 PRESSAVG: 49992500 -11.1114 25.294 -6.63386 25.294 12.8471 -2.92859 -6.63386 -2.92859 0.0289528 GPRESSAVG: 49992500 -11.3035 23.8238 -5.20576 24.2015 14.3488 -4.07633 -6.94795 -2.86503 0.0860399 TIMING: 49992500 CPU: 109655, 0.00967639/step Wall: 109655, 0.00967639/step, 0.0201592 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49992500 1886.0148 10505.4793 6921.1116 84.3983 -81507.9600 661.2334 0.0000 0.0000 24438.7744 -37010.9482 310.5711 -61449.7226 -36829.0516 310.6419 29.7798 37.6404 350576.2939 0.5882 1.0438 LDB: ============= START OF LOAD BALANCING ============== 109662 LDB: ============== END OF LOAD BALANCING =============== 109662 LDB: =============== DONE WITH MIGRATION ================ 109662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109662 LDB: Largest compute 91 load 0.046351 is 14.0% of average load 0.330588 LDB: Average compute 0.012516 is 3.8% of average load 0.330588 LDB: TIME 109662 LOAD: AVG 0.330588 MAX 0.348281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109662 LOAD: AVG 0.330588 MAX 0.348281 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109662 LOAD: AVG 0.330588 MAX 0.348281 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109662 LDB: =============== DONE WITH MIGRATION ================ 109662 Info: useSync: 1 useProxySync: 0 PRESSURE: 49993000 -916.987 35.2547 121.566 35.2547 -774.269 468.613 121.566 468.613 -1186.04 GPRESSURE: 49993000 -848.281 -20.1947 146.315 34.7809 -841.281 490.408 -43.339 497.054 -1142.9 PRESSAVG: 49993000 30.4672 -21.4051 49.493 -21.4051 -3.55029 54.7416 49.493 54.7416 18.8677 GPRESSAVG: 49993000 30.2525 -20.8215 49.057 -23.8062 -5.90757 56.3597 48.937 54.4283 20.6407 TIMING: 49993000 CPU: 109660, 0.00970611/step Wall: 109660, 0.00970611/step, 0.018873 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49993000 1962.3747 10426.4559 6918.4271 96.8582 -81392.2231 339.1312 0.0000 0.0000 24410.6234 -37238.3527 310.2134 -61648.9761 -37058.9713 310.0577 -959.0973 -944.1530 351122.4505 15.2615 14.9952 PRESSURE: 49993500 -203.442 234.613 150.562 234.613 524.424 175.447 150.562 175.447 324.869 GPRESSURE: 49993500 -103.899 101.508 119.412 309.007 531.136 61.1916 218.704 210.94 208.457 PRESSAVG: 49993500 25.0977 18.4585 41.4208 18.4585 -21.0323 2.81329 41.4208 2.81329 -28.8452 GPRESSAVG: 49993500 22.7759 18.1044 42.3952 17.2384 -21.5892 1.77177 43.1843 -0.083394 -29.3802 TIMING: 49993500 CPU: 109665, 0.00965494/step Wall: 109665, 0.00965494/step, 0.0174325 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49993500 1878.9429 10510.6579 6930.2117 90.2385 -81672.3983 726.9595 0.0000 0.0000 24481.6154 -37053.7725 311.1156 -61535.3879 -36882.3073 310.0403 215.2834 211.8982 351141.4113 -8.2599 -9.3978 PRESSURE: 49994000 -102.182 -137.182 -296.824 -137.182 -50.8925 -48.5487 -296.824 -48.5487 139.879 GPRESSURE: 49994000 34.6438 -251.735 -177.005 -217.705 -101.206 -226.766 -416.544 -44.5644 47.3653 PRESSAVG: 49994000 -0.865669 5.68196 -2.0165 5.68196 -23.0297 -26.9984 -2.0165 -26.9984 29.4765 GPRESSAVG: 49994000 0.500709 6.8739 -0.65291 4.27202 -23.6243 -28.1832 -3.38877 -27.2807 29.2845 TIMING: 49994000 CPU: 109670, 0.00972405/step Wall: 109670, 0.00972405/step, 0.0162067 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49994000 1907.9091 10332.4889 6893.0283 92.2202 -81404.9518 666.0601 0.0000 0.0000 24429.6169 -37083.6283 310.4548 -61513.2452 -36897.9427 310.5323 -4.3983 -6.3989 352542.5831 1.8604 2.0536 PRESSURE: 49994500 -49.8525 -158.441 -124.62 -158.441 -358.543 -67.2388 -124.62 -67.2388 -302.641 GPRESSURE: 49994500 28.1511 25.9688 20.9874 -191.731 -419.901 -51.4142 -305.665 -123.353 -282.421 PRESSAVG: 49994500 20.6127 -10.7036 -13.3183 -10.7036 -3.3131 2.58738 -13.3183 2.58738 30.4284 GPRESSAVG: 49994500 19.0957 -10.9784 -12.9288 -9.99202 -2.93383 3.06865 -11.329 1.97831 29.2557 TIMING: 49994500 CPU: 109675, 0.00975582/step Wall: 109675, 0.00975581/step, 0.0149047 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49994500 1826.0669 10614.0198 6888.8728 81.1952 -81413.0874 693.1895 0.0000 0.0000 24492.8159 -36816.9272 311.2579 -61309.7431 -36632.7128 310.9836 -237.0123 -224.7236 351769.6587 15.9094 15.1392 LDB: ============= START OF LOAD BALANCING ============== 109677 LDB: ============== END OF LOAD BALANCING =============== 109677 LDB: =============== DONE WITH MIGRATION ================ 109677 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109677 LDB: Largest compute 95 load 0.045335 is 13.8% of average load 0.328933 LDB: Average compute 0.012419 is 3.8% of average load 0.328933 LDB: TIME 109677 LOAD: AVG 0.328933 MAX 0.353344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109677 LOAD: AVG 0.328933 MAX 0.353344 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109677 LOAD: AVG 0.328933 MAX 0.348182 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109677 LDB: =============== DONE WITH MIGRATION ================ 109677 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 -228.147 220.96 287.127 220.96 98.4501 -43.9992 287.127 -43.9992 -19.8393 GPRESSURE: 49995000 -100.992 99.2079 358.22 114.638 -14.3408 41.4391 122.947 145.677 -6.18037 PRESSAVG: 49995000 32.6366 29.4708 -40.9631 29.4708 -36.8278 8.17318 -40.9631 8.17318 -14.8872 GPRESSAVG: 49995000 32.7045 29.0575 -41.7286 30.1408 -38.2383 9.454 -42.2164 9.53197 -13.4954 TIMING: 49995000 CPU: 109680, 0.00988595/step Wall: 109680, 0.00988595/step, 0.0137305 hours remaining, 3958.652344 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: 49995000 1878.2706 10509.0725 6848.6983 81.9134 -81412.7186 706.5883 0.0000 0.0000 24458.8004 -36929.3752 310.8256 -61388.1756 -36748.0894 311.2172 -49.8453 -40.5044 352540.9978 -6.3595 -6.3431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49995000 PRESSURE: 49995500 193.947 -1.11593 -57.2066 -1.11593 271.32 -315.605 -57.2066 -315.605 11.8691 GPRESSURE: 49995500 174.17 121.275 -111.489 -88.1632 347.211 -373.387 180.277 -289.799 -81.2437 PRESSAVG: 49995500 33.5569 11.1048 -33.7108 11.1048 -31.6829 -2.81238 -33.7108 -2.81238 2.45997 GPRESSAVG: 49995500 32.9214 12.2149 -32.5499 10.3703 -30.6591 -4.53002 -31.8959 -2.5819 0.933529 TIMING: 49995500 CPU: 109685, 0.00976302/step Wall: 109685, 0.00976302/step, 0.0122038 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49995500 1841.8030 10394.7551 6921.0670 89.1176 -81463.5659 698.0402 0.0000 0.0000 24370.3215 -37148.4615 309.7012 -61518.7830 -36968.6860 309.5339 159.0452 146.7125 350649.7753 1.4447 1.0653 PRESSURE: 49996000 -172.82 417.403 86.7034 417.403 -255.573 -374.026 86.7034 -374.026 -45.7992 GPRESSURE: 49996000 -208.31 351.393 147.198 172.188 -120.341 -237.753 39.2083 -253.67 -107.279 PRESSAVG: 49996000 -22.4517 32.6276 -10.6787 32.6276 -6.06194 -67.741 -10.6787 -67.741 -10.9703 GPRESSAVG: 49996000 -21.5637 29.0716 -11.6605 33.695 -6.95072 -66.146 -9.5414 -68.5529 -9.96986 TIMING: 49996000 CPU: 109690, 0.00978653/step Wall: 109690, 0.00978653/step, 0.0108739 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49996000 1928.5709 10460.3954 6843.3632 78.0296 -81369.4202 614.8909 0.0000 0.0000 24519.6146 -36924.5555 311.5985 -61444.1701 -36744.6817 310.2070 -158.0640 -145.3099 351552.8842 -13.1613 -12.8281 LDB: ============= START OF LOAD BALANCING ============== 109693 LDB: ============== END OF LOAD BALANCING =============== 109693 LDB: =============== DONE WITH MIGRATION ================ 109693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109693 LDB: Largest compute 95 load 0.044715 is 13.6% of average load 0.329356 LDB: Average compute 0.012429 is 3.8% of average load 0.329356 LDB: TIME 109693 LOAD: AVG 0.329356 MAX 0.349246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109693 LOAD: AVG 0.329356 MAX 0.349246 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109693 LOAD: AVG 0.329356 MAX 0.347351 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109693 LDB: =============== DONE WITH MIGRATION ================ 109693 Info: useSync: 1 useProxySync: 0 PRESSURE: 49996500 -148.817 -115.022 -119.169 -115.022 -165.955 454.671 -119.169 454.671 -374.42 GPRESSURE: 49996500 -263.597 11.5137 -250.36 -88.3721 -60.0571 447.678 -157.741 296.181 -300.365 PRESSAVG: 49996500 4.78281 11.3853 -19.5546 11.3853 -37.0681 -19.497 -19.5546 -19.497 4.9488 GPRESSAVG: 49996500 4.79254 11.9825 -19.1276 11.6293 -37.2901 -19.639 -18.0843 -17.69 5.96564 TIMING: 49996500 CPU: 109694, 0.00980505/step Wall: 109694, 0.00980505/step, 0.00953269 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49996500 1939.3396 10377.7169 6911.4882 89.0686 -81397.4690 508.3364 0.0000 0.0000 24475.2557 -37096.2636 311.0347 -61571.5194 -36915.0720 310.0580 -229.7309 -208.0066 350071.0606 -9.1122 -8.8440 PRESSURE: 49997000 -265.246 39.0793 63.6209 39.0793 186.908 -129.169 63.6209 -129.169 -51.5625 GPRESSURE: 49997000 -463.108 -14.2686 120.429 6.88253 467.609 -14.8723 -68.9479 -218.871 -102.793 PRESSAVG: 49997000 53.8085 19.671 2.34685 19.671 3.43907 4.91393 2.34685 4.91393 -12.9005 GPRESSAVG: 49997000 51.87 18.0004 4.08309 21.4896 2.96204 4.81034 3.09529 1.68942 -12.7329 TIMING: 49997000 CPU: 109699, 0.00973493/step Wall: 109699, 0.00973492/step, 0.00811244 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49997000 1997.0217 10429.2385 6957.2557 98.3917 -81143.8829 460.9725 0.0000 0.0000 24304.3162 -36896.6866 308.8624 -61201.0029 -36718.8108 310.5692 -43.3003 -32.7641 350625.5902 14.7824 14.0331 PRESSURE: 49997500 404.651 59.0246 -82.9842 59.0246 239.999 -183.466 -82.9842 -183.466 75.5151 GPRESSURE: 49997500 416.808 95.9249 -122.922 121.274 215.674 -88.568 -245.17 -34.6114 170.506 PRESSAVG: 49997500 -1.67009 47.4012 18.2678 47.4012 4.73051 18.1635 18.2678 18.1635 12.506 GPRESSAVG: 49997500 -0.375446 46.6669 16.1091 46.7224 5.64877 20.6334 19.0874 19.3548 11.8789 TIMING: 49997500 CPU: 109704, 0.00972216/step Wall: 109704, 0.00972216/step, 0.0067515 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49997500 1858.5244 10530.3688 6911.6015 87.2859 -81438.2905 678.7654 0.0000 0.0000 24502.9120 -36868.8325 311.3862 -61371.7445 -36692.8120 311.2017 240.0550 267.6629 350354.9806 5.1888 5.7174 LDB: ============= START OF LOAD BALANCING ============== 109708 LDB: ============== END OF LOAD BALANCING =============== 109708 LDB: =============== DONE WITH MIGRATION ================ 109708 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109709 LDB: Largest compute 2503 load 0.043251 is 13.0% of average load 0.331696 LDB: Average compute 0.012468 is 3.8% of average load 0.331696 LDB: TIME 109709 LOAD: AVG 0.331696 MAX 0.354259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109709 LOAD: AVG 0.331696 MAX 0.354259 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109709 LOAD: AVG 0.331696 MAX 0.350792 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109709 LDB: =============== DONE WITH MIGRATION ================ 109709 Info: useSync: 1 useProxySync: 0 PRESSURE: 49998000 364.019 32.7816 -24.0986 32.7816 45.3888 -397.163 -24.0986 -397.163 318.371 GPRESSURE: 49998000 361.241 100.29 -6.31595 -60.0372 233.118 -204.985 -57.1868 -336.203 201.227 PRESSAVG: 49998000 43.6115 -3.41155 -36.8031 -3.41155 -6.22417 -72.3764 -36.8031 -72.3764 0.210546 GPRESSAVG: 49998000 43.107 -2.72934 -35.3564 -7.08082 -5.05491 -73.2771 -36.2921 -70.71 -1.69509 TIMING: 49998000 CPU: 109709, 0.009775/step Wall: 109709, 0.00977501/step, 0.00543056 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49998000 1886.4859 10547.5310 6878.3426 82.1235 -81318.8463 499.1389 0.0000 0.0000 24502.6889 -36922.5354 311.3834 -61425.2243 -36743.9316 310.5454 242.5931 265.1954 350994.8630 12.5326 12.1190 PRESSURE: 49998500 -114.475 -84.3323 -187.787 -84.3323 -54.1454 -185.312 -187.787 -185.312 246.227 GPRESSURE: 49998500 26.341 -178.518 -119.255 -195.11 -90.4004 -166.19 -23.3283 -194.473 198.208 PRESSAVG: 49998500 5.97335 -9.78982 -5.34935 -9.78982 -5.08016 -25.641 -5.34935 -25.641 -5.56235 GPRESSAVG: 49998500 5.98294 -10.3092 -5.63402 -10.6324 -5.17151 -25.0981 -5.35149 -27.6708 -5.76556 TIMING: 49998500 CPU: 109714, 0.0097355/step Wall: 109714, 0.00973549/step, 0.00405646 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49998500 1975.5211 10493.8245 6860.6842 87.2892 -81358.3522 769.0647 0.0000 0.0000 24368.9381 -36803.0304 309.6836 -61171.9685 -36626.4131 310.8826 25.8691 44.7161 351131.6265 -1.5564 -1.6514 PRESSURE: 49999000 -17.1361 155.441 29.0139 155.441 479.602 -120.489 29.0139 -120.489 442.34 GPRESSURE: 49999000 -2.2439 251.341 -11.1742 46.7853 382.661 -128.387 4.99199 -84.902 493.635 PRESSAVG: 49999000 -47.7193 27.7662 -34.3456 27.7662 3.73958 -58.9898 -34.3456 -58.9898 -18.5996 GPRESSAVG: 49999000 -47.1433 28.5806 -35.5108 29.3915 3.3215 -59.3591 -34.3643 -57.6953 -19.7417 TIMING: 49999000 CPU: 109719, 0.00973663/step Wall: 109719, 0.00973663/step, 0.00270462 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49999000 1909.8635 10418.3367 6830.2947 95.1143 -81398.8685 805.6159 0.0000 0.0000 24399.3327 -36940.3107 310.0699 -61339.6434 -36768.9642 310.7902 301.6021 291.3507 352044.3623 -20.8598 -21.1878 LDB: ============= START OF LOAD BALANCING ============== 109724 LDB: ============== END OF LOAD BALANCING =============== 109724 LDB: =============== DONE WITH MIGRATION ================ 109724 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 109724 LDB: Largest compute 95 load 0.046161 is 14.0% of average load 0.330775 LDB: Average compute 0.012467 is 3.8% of average load 0.330775 LDB: TIME 109724 LOAD: AVG 0.330775 MAX 0.360625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3958.65 MB LDB: TIME 109724 LOAD: AVG 0.330775 MAX 0.360625 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: TIME 109724 LOAD: AVG 0.330775 MAX 0.349531 PROXIES: TOTAL 1073 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3958.65 MB LDB: ============== END OF LOAD BALANCING =============== 109724 LDB: =============== DONE WITH MIGRATION ================ 109724 Info: useSync: 1 useProxySync: 0 PRESSURE: 49999500 132.154 -238.537 33.8937 -238.537 -367.987 -52.6885 33.8937 -52.6885 -207.481 GPRESSURE: 49999500 156.312 -16.0992 152.615 -378 -249.505 -7.98693 36.7703 -130.283 -264.29 PRESSAVG: 49999500 23.8073 4.38564 -63.8328 4.38564 30.9766 11.1698 -63.8328 11.1698 26.9858 GPRESSAVG: 49999500 22.4989 2.77773 -63.8895 3.57731 33.2156 11.3224 -63.6801 10.7853 27.3345 TIMING: 49999500 CPU: 109724, 0.00973555/step Wall: 109724, 0.00973555/step, 0.00135216 hours remaining, 3958.652344 MB of memory in use. ENERGY: 49999500 1855.6257 10393.9602 6915.6775 88.7181 -81428.7986 708.4382 0.0000 0.0000 24543.0330 -36923.3459 311.8961 -61466.3790 -36740.8302 309.6279 -147.7716 -119.1613 351053.5364 27.2565 27.6830 PRESSURE: 50000000 -149.796 3.73018 -92.7366 3.73018 90.473 151.059 -92.7366 151.059 127.686 GPRESSURE: 50000000 -215.925 73.6336 -8.49465 -34.9613 196.17 247.136 -13.0994 132.932 87.4622 PRESSAVG: 50000000 17.6947 20.7356 -68.9374 20.7356 -32.0323 0.55807 -68.9374 0.55807 29.816 GPRESSAVG: 50000000 17.418 19.9216 -67.7196 20.5806 -33.8475 -1.00291 -68.4714 2.39333 30.0553 TIMING: 50000000 CPU: 109729, 0.00980536/step Wall: 109729, 0.00980536/step, 0 hours remaining, 3958.652344 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: 50000000 1874.2707 10498.9873 6850.6240 98.4534 -81399.2074 701.6143 0.0000 0.0000 24483.4373 -36891.8204 311.1387 -61375.2578 -36705.1682 311.2297 22.7875 22.5689 350358.4601 5.1595 4.5419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000000 WRITING COORDINATES TO DCD FILE AT STEP 50000000 WRITING COORDINATES TO RESTART FILE AT STEP 50000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 50000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 50000000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 50000000 ==================================================== WallClock: 109731.156250 CPUTime: 109731.156250 Memory: 3958.652344 MB End of program Application 6351453 resources: utime ~13988585s, stime ~57463s, Rss ~50616, inblocks ~873769, outblocks ~10104794